diff --git a/.gitattributes b/.gitattributes index 71c2d3ff4630ba3135878cab929f5310399b2285..b35159c48b02d840b2b13328f92f41b25386041d 100644 --- a/.gitattributes +++ b/.gitattributes @@ -59,3 +59,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text *.json filter=lfs diff=lfs merge=lfs -text +raw/mcf10a_compounds.csv filter=lfs diff=lfs merge=lfs -text +*.p filter=lfs diff=lfs merge=lfs -text +raw/sw480_compounds.csv filter=lfs diff=lfs merge=lfs -text diff --git a/checkpoints/rmat/README.md b/checkpoints/rmat/README.md new file mode 100644 index 0000000000000000000000000000000000000000..222077d6fe0311c07c81f4591e477c72b767a5eb --- /dev/null +++ b/checkpoints/rmat/README.md @@ -0,0 +1,23 @@ +# R-MAT checkpoints + +All checkpoints in this directory were selected by the lowest validation loss +(`best_val_loss`). + +## Layout + +- `mcf10a/fold_0.pt` ... `mcf10a/fold_9.pt`: MCF10A 10-fold CV models +- `mcf10a/scaffold.pt`: MCF10A scaffold-split model +- `sw480/fold_0.pt` ... `sw480/fold_9.pt`: SW480-clean 10-fold CV models +- `sw480/scaffold.pt`: SW480-clean scaffold-split model + +## Training settings + +| Dataset | Split | Loss | Learning rate | Seed | +|---|---|---|---:|---:| +| MCF10A | 10-fold | BCE | 2.5e-5 | 42 | +| MCF10A | scaffold | BCE | 2.5e-5 | 42 | +| SW480-clean | 10-fold | BCE | 5e-5 | 42 | +| SW480-clean | scaffold | BCE | 5e-5 | 42 | + +The directory name `sw480` is the release name for checkpoints trained on the +cleaned dataset identified as `sw480_clean` in the training artifacts. diff --git a/checkpoints/rmat/mcf10a/fold_0.pt b/checkpoints/rmat/mcf10a/fold_0.pt new file mode 100644 index 0000000000000000000000000000000000000000..6a046d83038ca8891999acb1bbd9630a12c8b95f --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_0.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:904fa88ff1205cb211c5e81a0e2759fa7a56ecc940cd42cb3ddbdc82f53b4ccd +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_1.pt b/checkpoints/rmat/mcf10a/fold_1.pt new file mode 100644 index 0000000000000000000000000000000000000000..31b2e2b491369b827cfa62c5cad65402738d1c4a --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_1.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9576553ee7be1c9941a9173f16c66a640c2a34f47862cceb17f4573c2364a7bd +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_2.pt b/checkpoints/rmat/mcf10a/fold_2.pt new file mode 100644 index 0000000000000000000000000000000000000000..70f99166386e2dce47c88e343338bb6512ba396c --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_2.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c02064868b3118a3a42a56d75cc6a399855ecf79c28df2d3e4c6ce1ade4ddede +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_3.pt b/checkpoints/rmat/mcf10a/fold_3.pt new file mode 100644 index 0000000000000000000000000000000000000000..c7e60bd2691be7c067903beb3f6ef2e7363b1def --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_3.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59bea6eb8bd3959ba390ce6499bee6ab866d020dc39b0601d5da65db2a4d0809 +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_4.pt b/checkpoints/rmat/mcf10a/fold_4.pt new file mode 100644 index 0000000000000000000000000000000000000000..d5f7a1b1e9a667a936ba87411ffccee1d6a59205 --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_4.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6715fdd0da46fb62fb896d0ed691d8b64f9a43b527b2a57eb74b8ed3049522a +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_5.pt b/checkpoints/rmat/mcf10a/fold_5.pt new file mode 100644 index 0000000000000000000000000000000000000000..188b1ad86b6d593cd06f0500bdea0239a80911f4 --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_5.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37beb9e2bfbada1d3f9962496df6d0187f72856b9c15f973170fa4adba9973d7 +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_6.pt b/checkpoints/rmat/mcf10a/fold_6.pt new file mode 100644 index 0000000000000000000000000000000000000000..b8a65f67cff48a22bdd64ecc7f9e8aa580f84601 --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_6.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d12c77c0ad40b3724d0afdad53dd990c5142115a636bc7cd9e50dbd414d9c478 +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_7.pt b/checkpoints/rmat/mcf10a/fold_7.pt new file mode 100644 index 0000000000000000000000000000000000000000..cd3c7172029853730f600c52193ee9795ad085bb --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_7.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9545c1879c306a32a1296f18087d939d247e91ee9a6897de2b8600876ad5ae1d +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_8.pt b/checkpoints/rmat/mcf10a/fold_8.pt new file mode 100644 index 0000000000000000000000000000000000000000..38c6a445de3f056b1e4ef08b920f897261dcf863 --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_8.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efc224285c5a18e825719115b1dab9e92b4620bb32913ec763e990eba277ae72 +size 194025171 diff --git a/checkpoints/rmat/mcf10a/fold_9.pt b/checkpoints/rmat/mcf10a/fold_9.pt new file mode 100644 index 0000000000000000000000000000000000000000..146eb181981b09012b017fdfc9be019fc2582f01 --- /dev/null +++ b/checkpoints/rmat/mcf10a/fold_9.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f729b15644cc4958182759b3a269f37fa23063d14492b1c7c39ac7134ff5b3e5 +size 194025171 diff --git a/checkpoints/rmat/mcf10a/scaffold.pt b/checkpoints/rmat/mcf10a/scaffold.pt new file mode 100644 index 0000000000000000000000000000000000000000..bc679a60e117168d933a4ca1ed8e97d451f78dca --- /dev/null +++ b/checkpoints/rmat/mcf10a/scaffold.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09c89232d71d7347a04d8d021285df666fdd8feb536336ffde7719388299a209 +size 194025171 diff --git a/checkpoints/rmat/sw480/fold_0.pt b/checkpoints/rmat/sw480/fold_0.pt new file mode 100644 index 0000000000000000000000000000000000000000..d73bb4883380827f7b932b7fb708927f88cf266b --- /dev/null +++ b/checkpoints/rmat/sw480/fold_0.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a6367a3a58c7f779e22cd74107008198d3abbb7477dd073f69664483261226e9 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_1.pt b/checkpoints/rmat/sw480/fold_1.pt new file mode 100644 index 0000000000000000000000000000000000000000..033963302b7f11159d21c2328556a9ffbc2b9280 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_1.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d17228a5363a99d25d72d9a96c3925f6552dc11e1be31e68b8bf3e67efa1fa0c +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_2.pt b/checkpoints/rmat/sw480/fold_2.pt new file mode 100644 index 0000000000000000000000000000000000000000..5d52dc769186b81e2b36b66290649a075c7a4a62 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_2.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab7301e3238d1479351f3fc380b07492cee1cb443b13c025b4379ba5ac6af327 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_3.pt b/checkpoints/rmat/sw480/fold_3.pt new file mode 100644 index 0000000000000000000000000000000000000000..dadef89d36b43bd56c943681c916f41524b3169c --- /dev/null +++ b/checkpoints/rmat/sw480/fold_3.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5cd9fe63e0ebcfd936d6beea59e27aed96b1709b58d32d918662c2b555babc9 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_4.pt b/checkpoints/rmat/sw480/fold_4.pt new file mode 100644 index 0000000000000000000000000000000000000000..2c2ddf7a6ddaf878d2ac930c171fb85554903d92 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_4.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:689b8a1792ca885a7890649f9abf3f921396fde4a786c2b68d6278f02e43a842 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_5.pt b/checkpoints/rmat/sw480/fold_5.pt new file mode 100644 index 0000000000000000000000000000000000000000..185758038ea17d177a16ab3dac80170f954a35b7 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_5.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3359bb8a7231fcd9abf32c0817c9d37f99c4a1aeafaa0144ba90fe43bfbf90c5 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_6.pt b/checkpoints/rmat/sw480/fold_6.pt new file mode 100644 index 0000000000000000000000000000000000000000..805a877556fb031de72cb91eb19b814c8d3e562f --- /dev/null +++ b/checkpoints/rmat/sw480/fold_6.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb71b78df8eab0610fc9d2e11b4b8742dd15e34e65539fb058a2ba6d6f6f03f8 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_7.pt b/checkpoints/rmat/sw480/fold_7.pt new file mode 100644 index 0000000000000000000000000000000000000000..39ed10e471caca8dac367938e3510e8f28f64999 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_7.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e4709e9dfd550a527e254a238c0361f9055dadc214159f9079c8c9bbf613ec0 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_8.pt b/checkpoints/rmat/sw480/fold_8.pt new file mode 100644 index 0000000000000000000000000000000000000000..0cdd51d820bf428a2e0d231f5f618346b5d98755 --- /dev/null +++ b/checkpoints/rmat/sw480/fold_8.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7f91baf4e22428f865f03d4870db098904275a33f39e730d1068f67a7afddb41 +size 194025235 diff --git a/checkpoints/rmat/sw480/fold_9.pt b/checkpoints/rmat/sw480/fold_9.pt new file mode 100644 index 0000000000000000000000000000000000000000..86c7f15bec76e64f79b10da72fa7c2eeb3c8f3eb --- /dev/null +++ b/checkpoints/rmat/sw480/fold_9.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efff9fac827631fe499578d7627ec8e576450baf45e86b48e67ad940b304e506 +size 194025235 diff --git a/checkpoints/rmat/sw480/scaffold.pt b/checkpoints/rmat/sw480/scaffold.pt new file mode 100644 index 0000000000000000000000000000000000000000..8757f7195a32f436b24f8d7aeda05797accb4d2e --- /dev/null +++ b/checkpoints/rmat/sw480/scaffold.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8d8a6998d2bc3ad8917d6a436da484a48897328d5b6a5e2eeb9e24f65b58815 +size 194025171 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/model.json b/checkpoints/xgb/mcf10a/kfold/fold_0/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_0/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_0/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/model.json b/checkpoints/xgb/mcf10a/kfold/fold_1/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_1/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_1/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/model.json b/checkpoints/xgb/mcf10a/kfold/fold_2/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_2/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_2/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/model.json b/checkpoints/xgb/mcf10a/kfold/fold_3/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_3/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_3/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/model.json b/checkpoints/xgb/mcf10a/kfold/fold_4/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_4/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_4/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/model.json b/checkpoints/xgb/mcf10a/kfold/fold_5/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_5/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_5/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/model.json b/checkpoints/xgb/mcf10a/kfold/fold_6/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_6/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_6/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/model.json b/checkpoints/xgb/mcf10a/kfold/fold_7/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_7/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_7/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/model.json b/checkpoints/xgb/mcf10a/kfold/fold_8/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_8/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_8/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/model.json b/checkpoints/xgb/mcf10a/kfold/fold_9/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/kfold/fold_9/model.json rename to checkpoints/xgb/mcf10a/kfold/fold_9/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/scaffold/model.json b/checkpoints/xgb/mcf10a/scaffold/model.json similarity index 100% rename from checkpoints/xgb_full_release/mcf10a/scaffold/model.json rename to checkpoints/xgb/mcf10a/scaffold/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_0/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_0/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_1/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_1/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_2/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_2/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_3/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_3/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_4/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_4/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_5/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_5/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_6/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_6/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_7/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_7/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_8/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_8/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/model.json b/checkpoints/xgb/sw480_clean/kfold/fold_9/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/model.json rename to checkpoints/xgb/sw480_clean/kfold/fold_9/model.json diff --git a/checkpoints/xgb_full_release/sw480_clean/scaffold/model.json b/checkpoints/xgb/sw480_clean/scaffold/model.json similarity index 100% rename from checkpoints/xgb_full_release/sw480_clean/scaffold/model.json rename to checkpoints/xgb/sw480_clean/scaffold/model.json diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/metrics.json deleted file mode 100644 index 303c362eda58f3c21786c9c7e95395240445789d..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:75bd5c8899a009a8f94abbf2cddceaab1e1a4e9ba8f19bb1697c8e3fee69e47c -size 1546 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/predictions.csv deleted file mode 100644 index 672041ff0380c151ead70c8c274ee4375e13479c..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_0/predictions.csv +++ /dev/null @@ -1,23429 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -4,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,0,0.39866778,5608 -14,Nc1c2c(nc3ccccc13)CCCC2,0,0.55089295,2669 -21,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.1788041,15424 -76,NCCc1cnc[nH]1,0,0.18540283,14961 -93,CNC1(C)C2CCC(C2)C1(C)C,0,0.26658967,10108 -96,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.21211559,13226 -104,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0,0.4208997,5069 -125,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.29053727,9082 -180,Nc1ccc(O)c(C(=O)O)c1,0,0.09599219,21267 -201,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0.21654588,12944 -229,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0,0.32585064,7684 -235,O=c1cc(CO)occ1O,0,0.18240985,15169 -246,Nc1ccc(N=Nc2ccccc2)c(N)n1,0,0.35866857,6679 -258,O=C(O)CCNC(=O)c1ccccc1,0,0.0964916,21228 -266,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,1,0.8556912,180 -272,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,0,0.22611779,12336 -280,COC(=O)c1cncn1C(C)c1ccccc1,0,0.22064686,12672 -285,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1,0.098147884,21115 -306,CC[N+](C)(C)c1cccc(O)c1,0,0.27080837,9900 -308,NNc1nncc2ccccc12,0,0.21713519,12902 -352,CC(=O)O[C@@H](C)C[N+](C)(C)C,0,0.21528873,13028 -355,CCC1(C)CC(=O)NC(=O)C1,0,0.1700543,16039 -378,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.21305789,13163 -387,CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O,0,0.40562582,5403 -389,Oc1ccc(OCc2ccccc2)cc1,0,0.4007049,5542 -403,CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1,0,0.33735254,7292 -407,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O,0,0.32147485,7837 -426,C/C=C\C(=O)N(CC)c1ccccc1C,0,0.3967869,5663 -433,C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1,0,0.25546232,10703 -434,CCNC[C@H](O)c1cccc(O)c1,0,0.25570652,10689 -449,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0,0.23667537,11700 -457,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1,0,0.08617759,21846 -475,CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.40789592,5358 -480,N[C@H]1C[C@H]1c1ccccc1,0,0.23381618,11857 -507,C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.160431,16716 -508,C[C@@H]1CCC[C@H](C)N1,0,0.2040107,13725 -561,CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C,0,0.12125529,19576 -587,CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C,0,0.14452699,17885 -588,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,0,0.25171217,10877 -590,C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0,0.23708415,11677 -607,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0,0.25315672,10807 -615,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12,0,0.05328537,23171 -617,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0.081660934,22122 -637,CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O,0,0.24784057,11092 -669,Cc1cccc(C)c1NC(=O)[C@H](C)N,0,0.109908745,20387 -672,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.16140093,16644 -685,CCN(CC)CCc1nc(-c2ccccc2)no1,0,0.22153035,12628 -687,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0,0.3507352,6900 -690,C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,0,0.41097814,5284 -719,COCCc1ccc(OC[C@H](O)CNC(C)C)cc1,0,0.20992331,13367 -724,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,0,0.27744877,9611 -739,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,1,0.66254187,1330 -748,CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,0,0.4358411,4737 -750,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2,0,0.2745769,9746 -762,Cc1ccccc1C(OCCN(C)C)c1ccccc1,0,0.32617223,7674 -776,Oc1cccc2cc3cccc(O)c3c(O)c12,0,0.781413,497 -780,Oc1ccc2ccccc2c1Br,0,0.3946074,5721 -793,CC1=CC(=O)c2ccccc2C1=O,0,0.46719688,4076 -799,C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1,0.62900716,1681 -803,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,0,0.6482357,1477 -809,COC(=O)C1=CCCN(C)C1,0,0.22024834,12706 -866,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1,1,0.75345534,660 -889,CC(C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.29544514,8853 -892,COc1cc(/C=C2/OC(=O)c3cc([N+](=O)[O-])ccc32)cc(OC)c1OC,0,0.813371,336 -894,N#Cc1c(/N=C/c2ccc(Br)s2)sc2c1CCC2,0,0.66604215,1292 -907,Cc1cc2n(c(=O)c1C#N)CCCN2c1ccccc1,0,0.40532908,5417 -913,CCON1C(=O)CN(C(=O)OC)C1c1ccc(Cl)cc1Cl,0,0.12514558,19288 -945,COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,0,0.46699828,4079 -971,Cc1cc2n(n1)SC(Nc1ccc(F)c(Cl)c1)N2,0,0.45090806,4399 -979,CCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCC)cc2)cc1,0,0.19223796,14523 -980,Cc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)n1,0,0.42029092,5078 -985,N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.3017705,8593 -987,CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O,1,0.5700084,2390 -995,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1,0,0.493165,3601 -1011,CN(C)CCC1Sc2ccccc2Oc2ccccc21,0,0.38935217,5844 -1014,COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1Cl,0,0.49278274,3609 -1038,COc1ccc2c(OC)cc(-c3ccccc3)nc2c1,0,0.70540565,958 -1088,Cc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1,0,0.20665005,13565 -1092,COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F,0,0.43232363,4812 -1096,CCCn1c(NCc2ccccn2)nc2ccccc21,0,0.36635962,6470 -1104,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2)c1=O,1,0.91949266,35 -1106,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O,0,0.8046421,380 -1110,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.2100466,13359 -1128,CCCCOc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1,0,0.23702097,11680 -1138,COC(=O)c1cccc(COC(=O)c2ccc(N(C)C)cc2)c1,0,0.3116478,8200 -1143,Cc1nnsc1C(=O)Nc1ccc(Cl)cc1,0,0.26742545,10067 -1147,CCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl,0,0.11260903,20204 -1188,Cc1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1,0,0.39382344,5736 -1199,Fc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1,0,0.4118464,5265 -1209,COC(=O)C1CC(c2c(OC)cc(OC)cc2OC)=NO1,0,0.37396488,6260 -1225,Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1,0,0.35762915,6716 -1234,CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C,0,0.5375362,2893 -1264,COc1cc(CNCC(C)C)cc(Br)c1OCC(=O)Nc1ccccc1,0,0.45706365,4264 -1271,CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.1763695,15599 -1276,CCC(NC(=O)C1CCC1)c1ccccc1,0,0.21304423,13166 -1281,Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc12,1,0.48709738,3707 -1283,N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccccc1,0,0.6322332,1649 -1308,Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,0,0.32427412,7742 -1309,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccco1,0,0.3746419,6233 -1319,CSCCC(NC(=O)c1ccccc1)C(=O)NC1CC1,0,0.0841129,21970 -1328,CCn1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1,0,0.16047744,16711 -1341,Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1,0,0.38811624,5887 -1351,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(F)c1,0,0.114836454,20029 -1356,CCCCOC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.35036317,6916 -1359,COc1ccc(C(=S)N2CCCCCC2)cc1,0,0.23475865,11809 -1363,CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1,0,0.75014544,683 -1366,COCCCN(C(=O)Nc1cccc(Cl)c1)C(C)c1ccccn1,0,0.12035706,19655 -1377,COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.17830221,15458 -1384,COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC,0,0.47431296,3938 -1397,CCOC(=O)c1nnn(-c2ccccc2)c1C,0,0.16504127,16391 -1406,O=c1[nH]c2ccccc2o1,0,0.2107249,13319 -1429,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,0,0.17545293,15662 -1438,N#CCCN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.11462807,20042 -1442,CCOC(=O)c1c(N)sc(N)c1C(=O)OCC,0,0.24557844,11201 -1490,Cc1ccc(SCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.097467594,21167 -1517,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.40356466,5466 -1537,COc1cccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)c1,0,0.09426591,21380 -1538,Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)n[nH]2)c1,1,0.7431172,725 -1549,O=C(O)CCCNS(=O)(=O)c1cccc2nsnc12,0,0.069625355,22656 -1554,CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C,0,0.56299144,2491 -1564,O=C(O)C1CCCCC1C(=O)NCc1ccccc1,0,0.13481404,18615 -1566,CCCS(=O)(=O)N1CCN(C(=O)COc2ccc(OC)cc2)CC1,0,0.060314693,22980 -1569,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.30292284,8533 -1575,COC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.10451722,20718 -1649,CS(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.122378506,19495 -1660,CCN(CC)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccccc2)c1,0,0.24062113,11471 -1665,COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1,0,0.22921105,12151 -1682,O=C(O)CSCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16571888,16329 -1690,Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.43320554,4795 -1693,O=C(NC1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.34448743,7079 -1694,CCCCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.14610963,17781 -1698,Cc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1,0,0.102736495,20828 -1705,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1,0,0.12638699,19195 -1714,CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1,0,0.32131752,7847 -1731,O=C(O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.2264476,12318 -1751,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.34117174,7179 -1753,CC(Sc1nc2ccccc2[nH]1)C(=O)O,0,0.20562033,13625 -1775,O=S(=O)(NCc1ccccn1)c1ccccc1,0,0.14910121,17538 -1790,CCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1,0,0.18512508,14975 -1800,COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1OC,0,0.062151257,22929 -1808,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O,0,0.16093174,16678 -1817,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.055877354,23105 -1842,COCCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1,0,0.09369333,21418 -1848,O=C(Nc1ccccc1)c1cc2ccccc2o1,0,0.35331574,6844 -1855,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)c1,0,0.4231831,5017 -1874,COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1,0,0.32548183,7701 -1881,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccc1,0,0.282829,9376 -1883,CCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O,0,0.20540228,13644 -1899,CCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.16176045,16622 -1901,COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1,0,0.21835844,12827 -1903,CCn1nnnc1SCC(=O)c1ccc(C)cc1C,0,0.17444739,15738 -1919,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)n1,0,0.26224506,10342 -1924,CCCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.4511183,4394 -1926,COc1ccc(NC(=S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.41200697,5263 -1927,CN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.123702765,19391 -1955,COC(=O)Cn1c(C)c(C#N)c2ccccc21,0,0.2400597,11507 -1957,Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1,1,0.9163507,40 -1969,COc1ccc(C(C)=O)cc1CN1CCCCC1,1,0.16628912,16298 -1970,CCn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.15465245,17143 -1992,CCOC(=O)CSc1nc2cc3c(cc2cc1CC)OCCO3,0,0.38940436,5842 -1999,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1,0,0.15531476,17100 -2001,Cc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.15798976,16891 -2008,COc1cccc(-c2nnn(CC(C)=O)n2)c1,0,0.13203225,18778 -2015,COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.13796997,18411 -2034,Cc1ccc(C(=O)/C=C2\NCCNC2=O)cc1,0,0.4582888,4238 -2056,COc1cccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)c1,0,0.25557086,10695 -2061,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,0,0.38028824,6086 -2065,CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],0,0.23489016,11800 -2072,O=Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.5079165,3339 -2076,CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C(C)C,0,0.14263219,18037 -2092,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CC3C)n2C)c1C,0,0.101227365,20933 -2100,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)(C)C)c1OC,0,0.18025813,15329 -2106,COCc1nnc(NC(=O)CC(C)C)s1,0,0.16555674,16344 -2111,Clc1ccc(Cn2nnc(-c3ccccc3)n2)cc1,0,0.4762012,3903 -2129,c1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.35038394,6914 -2132,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F,0,0.31938878,7912 -2144,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1,0,0.12331392,19415 -2148,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.19848172,14092 -2151,CCC(Sc1nc2ccccc2s1)C(=O)Nc1cc(C)on1,0,0.32505333,7717 -2152,COc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.20237674,13822 -2166,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1,0,0.27776372,9598 -2170,CCOC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1,0,0.09157554,21532 -2193,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.20407313,13719 -2223,Cc1cccc(N(C(=O)CCC(=O)Nc2cccnc2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.053577684,23165 -2229,CCSc1nc2ccccc2n1CCOc1ccccc1,0,0.33407912,7403 -2240,CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1,0,0.60487455,1938 -2254,NC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1,0,0.07672934,22364 -2256,COC(=O)c1c(NC(=O)c2ccnn2C)sc(C)c1C,0,0.33468938,7388 -2287,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,0,0.16879933,16120 -2315,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.07058301,22621 -2319,Cc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c(C)c1,0,0.29983038,8660 -2328,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.10731492,20567 -2351,CCCC(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.080685906,22163 -2352,CCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C(=O)OC)nc1N,0,0.23138978,12015 -2361,Nc1ccc2oc(-c3ccc4nc[nH]c4c3)nc2c1,0,0.64093703,1551 -2366,CC(C)(CO)Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.31660053,8014 -2369,Cc1sc2nc(SCC(N)=O)n(C)c(=O)c2c1C,0,0.22125311,12645 -2396,Cn1c(O)c(C=NCCN2CCNCC2)c(=O)n(C)c1=O,0,0.21187383,13242 -2404,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1,0,0.16695215,16253 -2420,CCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.0984021,21095 -2437,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.45941815,4217 -2441,CCN(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.2603585,10459 -2450,CCNc1nc(NC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.3591066,6664 -2493,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.24578832,11191 -2495,CN(C)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.14385273,17947 -2496,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.2188971,12795 -2506,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.16094773,16676 -2521,CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1,0,0.32787138,7622 -2537,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)C=C1,0,0.08144203,22133 -2545,COCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C,0,0.29805112,8748 -2554,CC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C,0,0.13312511,18707 -2562,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)cc1,0,0.20629844,13584 -2581,COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(C)c2)C3)cc1,0,0.3129379,8145 -2584,CCCCN(C)C(=O)CCCc1c[nH]c2ccccc12,0,0.13479173,18616 -2589,CC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.113031924,20176 -2597,Cc1[nH]c2ccccc2c1CCN,0,0.22597942,12344 -2605,Cc1nc(NC(=O)CSc2nnnn2C)sc1C,0,0.21201688,13232 -2609,O=C(NCCCn1ccnc1)C(=O)NCc1ccccc1,0,0.16194539,16608 -2613,CCCCNC(=S)NCCN1CCCCC1,0,0.2533973,10789 -2617,CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)ccc1C)C2,0,0.36574697,6489 -2654,NC(=O)C1CCN(C(c2ccccc2)c2nnnn2C2CCCC2)CC1,0,0.063315764,22894 -2667,CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.045873266,23312 -2671,CC(C)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)cc1,0,0.4006431,5545 -2682,COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)c1,0,0.1100116,20378 -2692,COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1,0,0.26014704,10471 -2695,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCC(C)CC1,0,0.26027384,10463 -2702,O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl,0,0.5649123,2466 -2772,CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N,0,0.68620336,1118 -2788,O=C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.50368804,3406 -2797,Cc1ccc(C)c(NC2=NCC(=O)N2C2CCCCC2)c1,0,0.34464562,7076 -2825,COc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1,0,0.20919697,13404 -2837,CC(=O)CSc1nc2ccccc2o1,0,0.23213498,11964 -2861,CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4113926,5276 -2868,CCOc1ccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.2504997,10952 -2876,CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1,1,0.21690133,12922 -2894,COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1,0,0.615993,1821 -2915,Cc1ccc(C)c(C(=O)CSc2nnnn2C(C)C)c1,0,0.1462248,17771 -2968,N#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2,0,0.4497126,4434 -2971,COC(=O)c1cn(CC(=O)N2CCCCC2C)c2ccccc12,0,0.1329136,18714 -2973,CCOC(=O)c1cnc2cc(C)nn2c1-c1ccccc1,0,0.33383906,7415 -2974,COc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.18226328,15182 -2978,C=CCOc1c(CNn2nnnc2N)cccc1OC,0,0.14361654,17964 -2980,COc1ccc(-c2ccc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn2)cc1OC,0,0.19137292,14599 -2981,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(Cl)cn1,0,0.20987302,13370 -2998,CCN1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.14454427,17882 -3014,CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.4351145,4752 -3035,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1OC,0,0.23246042,11944 -3058,Cc1ccc(SC(=C(Cl)Cl)C(=C2NCCN2)[N+](=O)[O-])cc1,0,0.41996792,5085 -3065,CC1(C)Cc2c(sc(NC(=O)C(C)(C)C)c2C#N)C(C)(C)N1,0,0.562114,2506 -3073,Cc1ccc(OCC(=O)N2CCCc3ccccc32)cc1,0,0.2902388,9093 -3097,Cc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.109957874,20381 -3102,CCC(=O)Nc1nnc(C)s1,0,0.07893554,22249 -3109,CC(O)c1nc2ccccc2n1CCOc1ccccc1,0,0.31708843,7996 -3131,Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1C,0,0.6043186,1945 -3135,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.24488585,11249 -3136,CC(C)COc1ccccc1C(=O)NC(CO)C(=O)O,0,0.18751815,14828 -3142,NS(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)c(Cl)cc1Cl,0,0.4221694,5046 -3146,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1,0,0.31567386,8050 -3150,CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.14815128,17620 -3168,CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.19686523,14208 -3189,CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1,0,0.39979938,5565 -3195,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1,0,0.24957064,11004 -3202,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.083260775,22010 -3206,O=C(Nc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.12505506,19295 -3220,CCCCOC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.16448444,16432 -3241,COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.13262425,18733 -3257,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.066599935,22766 -3268,CCC(C)Sc1nc2ccccc2n1CC(=O)O,0,0.16484308,16407 -3298,O=C(O)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.08537689,21892 -3300,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.123119205,19433 -3323,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1,0,0.059089657,23019 -3361,CN(C)S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.11896221,19749 -3365,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.08854522,21720 -3369,CC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.2960155,8830 -3373,Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1,0,0.43472916,4763 -3392,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,0,0.43054026,4855 -3414,O=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.06285314,22912 -3424,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14022751,18229 -3440,COc1cc2[nH]cc(C(=O)NCc3cccs3)c(=O)c2cc1OC,0,0.24687997,11138 -3442,COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.079992644,22206 -3449,COCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O,0,0.07896673,22247 -3462,CC(C)Cc1cc(C(=O)O)c2ccccc2n1,0,0.19104777,14617 -3486,CCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1,0,0.70313007,974 -3523,COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC,0,0.4487435,4458 -3526,CC(Cn1cnc2ccccc21)C(=O)O,0,0.13897328,18338 -3533,Cc1cc(C)n(CCSCC(=O)O)n1,0,0.14871554,17569 -3585,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20725569,13519 -3586,CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.36686587,6448 -3595,COc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)ccc1-n1cnnn1,0,0.46381095,4143 -3602,Cc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.30512956,8439 -3605,Cc1ccc(C)n1NC(=O)c1ccccc1O,0,0.25509834,10719 -3607,CCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O,0,0.6621895,1334 -3629,COc1ccc(F)cc1S(=O)(=O)N1CCCC(C)C1,0,0.14542769,17830 -3630,COc1ccccc1NC(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.4043919,5446 -3649,CCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,1,0.08171065,22119 -3660,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1OC,1,0.05028319,23232 -3670,COc1cc(S(=O)(=O)NCc2ccccn2)c(OC)cc1Cl,0,0.13985088,18266 -3690,CC(=O)Nc1c(O)nc(SCC(=O)Nc2cccc(C)c2)[nH]c1=O,0,0.18136293,15252 -3708,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[nH]n2c1=O,0,0.5588798,2564 -3711,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.23746434,11659 -3721,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.108199626,20496 -3735,COc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1OC,0,0.5273269,3034 -3749,CCc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.3464226,7030 -3789,CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1,0,0.26801378,10037 -3797,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1,0,0.33144394,7506 -3811,O=C(NCCNS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.050012235,23236 -3867,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)s1,0,0.6497937,1460 -3869,CN=C1SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C,0,0.069129355,22677 -3870,CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13432012,18642 -3889,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(-n3nc(C)cc3C)n2)cc1,0,0.33245313,7466 -3892,CN(C)S(=O)(=O)N1CCN(c2ccccc2Cl)CC1,0,0.12957671,18957 -3910,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.05581941,23108 -3951,O=C(C1CC(c2ccccc2O)=NO1)N1CCc2ccccc2C1,0,0.39308438,5754 -3958,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21,0,0.15798713,16892 -3961,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.10893479,20441 -3966,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C)c1,0,0.49115446,3635 -3970,CCC1CCc2[nH]nc(C(=O)O)c2C1,0,0.0687051,22693 -3996,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1cccc(Cl)c1,0,0.3588915,6675 -3999,CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.27398685,9773 -4016,CCN(CC)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.201625,13880 -4034,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C,0,0.31010106,8263 -4036,CCS(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.19434878,14376 -4062,Cc1ccccc1N(CC(=O)O)S(C)(=O)=O,0,0.102682695,20831 -4090,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1,0,0.100695975,20966 -4093,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.15476124,17135 -4096,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.08335324,22007 -4113,O=C(Cc1ccc(Br)cc1)NC1CCCCC1,0,0.21188441,13241 -4115,Cc1ccc(SCC(=O)NCc2cccnc2)cc1,0,0.12723574,19131 -4124,COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC,0,0.6025662,1971 -4145,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.19938666,14026 -4150,O=S(=O)(CCc1nc2ccccc2s1)c1ccc(Cl)cc1,0,0.5706622,2376 -4171,COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1,0,0.47876522,3855 -4174,Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2)c1,0,0.13224779,18766 -4194,CCc1c(C)[nH]c2c(C)cccc2c1=O,0,0.41569448,5179 -4196,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(Cl)cc1,0,0.3148054,8079 -4197,COC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.25453368,10745 -4206,Cc1nc2sc3c(O)cc(=O)[nH]c3c2c(C)c1C,0,0.5846817,2211 -4209,COc1ccc(-c2ncccc2O)cc1,0,0.30477008,8449 -4212,O=S(=O)(NCc1ccccc1)c1cccs1,0,0.23627134,11724 -4217,Cc1cccc2cc(-c3nc4c(C)cccn4c3NCc3ccco3)c(=O)[nH]c12,0,0.5907059,2135 -4237,C=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.22426799,12452 -4239,COc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.17851897,15443 -4273,COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCC(C(N)=O)CC2)cc1,0,0.27286306,9821 -4288,CC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1,0,0.51764274,3197 -4309,COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1,0,0.18872626,14752 -4321,Cc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.18680955,14874 -4329,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(C)c(C)c3)c(C)s2)c1C,0,0.74796695,694 -4360,CCOC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1,0,0.6924452,1059 -4366,CN(C)C(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.10350747,20781 -4380,C=CCNc1nc(Nc2ccc(OC)cc2)nc(OC)n1,0,0.34052622,7208 -4382,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1,0,0.22189777,12601 -4399,CN(C)c1nc(Nc2ccccc2)nc(N(C)C)n1,0,0.28456447,9308 -4402,COc1ccc(OCc2nc(N)nc(Nc3ccccc3OC)n2)cc1,0,0.68739295,1111 -4440,Cc1ccc(-c2cc(C(=O)Nc3cnn(C(C)C)c3)no2)cc1,0,0.50474596,3387 -4470,O=C(Nc1cccc(F)c1)c1ccccc1,0,0.23899148,11563 -4494,O=[N+]([O-])c1ccc2c(c1)oc1ccccc12,0,0.52728504,3036 -4508,CN(C)CCN1CCc2ccccc21,0,0.2219259,12598 -4531,CC(/C=N/n1cnnc1)=C\c1ccccc1,0,0.46555933,4109 -4546,CCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC,0,0.080188274,22199 -4547,CCOC(=O)c1c(N)sc(C(C)=O)c1C,0,0.25081238,10934 -4556,Cc1nc(N)nc(OCC(F)(F)C(F)F)c1Br,0,0.30775863,8340 -4563,Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1,0,0.31503242,8070 -4564,CCNc1nnc(-c2ccncc2)s1,0,0.2598867,10480 -4580,c1coc(C2Nc3ccccc3C3OCCC23)c1,0,0.62527245,1718 -4582,CCCCNC(=O)OCC(CC)NC(=O)OCC(C)C,0,0.1401841,18236 -4589,CCCn1c(N)nc2ccccc21,0,0.20860119,13428 -4593,COc1ccc(CC(=O)N2CCCC(C)C2)cc1,0,0.05127897,23210 -4632,Cc1cc(N2CCOCC2)c(F)cc1C(=O)c1ccccc1,0,0.39290896,5761 -4651,COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1,0,0.13905168,18330 -4653,Cc1ccc2nc(-c3cc(N)cc(N)c3)oc2c1,0,0.56045544,2539 -4665,Cc1cc(C)n(CC(O)COc2ccccc2)n1,0,0.16942315,16071 -4669,CC(NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1,0,0.7215638,856 -4670,Cc1ccc2nc(C)c(Cl)c(=O)n2c1,0,0.307408,8352 -4713,CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.33458772,7393 -4717,CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.11048516,20357 -4734,COc1ccc(CNC(=O)c2cnccn2)cc1,0,0.17156592,15921 -4740,COC(=O)CON1C(=O)c2ccccc2C1=O,0,0.10434578,20733 -4748,C=CCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.2773021,9619 -4768,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.13514458,18594 -4772,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1,0,0.12819186,19061 -4813,NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.060272023,22983 -4815,Cc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.1808404,15285 -4818,COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccs1,0,0.58260596,2228 -4820,CCOC(=O)CCSc1nc(C)c2cc(OC)ccc2n1,0,0.35423848,6814 -4837,COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC,0,0.5215772,3134 -4840,OCCn1c(C(F)(F)F)nc2ccccc21,0,0.22719775,12272 -4859,Cc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.17646664,15593 -4871,CCOc1cc(C(=S)N2CCOCC2)ccc1OC,1,0.06810386,22709 -4882,COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(C)c2NC1(C)C,0,0.6027174,1969 -4901,COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.5906535,2137 -4927,CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.14608195,17783 -4964,c1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.2767757,9648 -4987,COC(=O)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccn1,0,0.24068534,11467 -4989,Cc1cc(C)nc(N/N=C/c2ccco2)n1,0,0.30264303,8551 -4992,O=C(NCc1ccccc1)c1ccc2nccnc2c1,0,0.18780707,14810 -5007,CN(C)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.4145468,5205 -5011,CC1CN(C)C(C)(C)CC1(O)c1ccccc1,1,0.27548698,9699 -5021,COc1ccc(NC(=O)C2CCCCN2N)cc1OCC(C)C,0,0.11508891,20016 -5034,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,0,0.19310167,14462 -5042,c1ccc2[nH]c(CN3CCOCC3)nc2c1,0,0.19150344,14592 -5077,Cc1cccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.2584663,10563 -5090,CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)s1,0,0.31956,7904 -5122,Cc1cccc(C)c1OCC(=O)N/N=C/c1cccn1C,0,0.3863946,5922 -5155,CC1CCCN(CCC(=O)Nc2ccc(Br)cc2)C1,0,0.1898711,14682 -5169,Cc1ccc(C(O)CN2C3=NCCCN3c3ccccc32)cc1,0,0.5182288,3185 -5214,CCCCCn1nc(C)c(/C=N\NC(=O)c2cc(C)oc2C)c1C,0,0.4226589,5037 -5215,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1,0,0.20131752,13898 -5232,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2C)cc1,0,0.13615906,18523 -5265,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(C)cc1,0,0.14534743,17835 -5277,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccco1,0,0.4237424,5005 -5291,CCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1,0,0.25768107,10606 -5297,CCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OCC,0,0.25975087,10490 -5298,CCOC(=O)c1cnc2ccc(C)cc2c1NCCO,0,0.4486546,4459 -5318,Clc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1,1,0.5702578,2387 -5322,CCCCCC(=O)NC(=S)NNC(=O)CC,0,0.19187696,14558 -5335,CCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,0,0.39857316,5613 -5349,CCCCNCc1cccn1-c1ccccc1,0,0.27504247,9722 -5358,COc1ccc(NC(=O)CSc2nncn2C)cc1OC,0,0.06728356,22745 -5368,CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1OC,0,0.7571681,631 -5369,CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1,1,0.78119594,499 -5378,CC1(C)C2([N+](=O)[O-])CNCC1([N+](=O)[O-])CNC2,0,0.2944515,8893 -5424,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,0,0.15284002,17279 -5434,O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1298052,18942 -5435,CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1C,0,0.44087797,4637 -5447,O=C(CCC(=O)Nc1ccccc1)NCCO,0,0.06924814,22671 -5449,CC(=O)OC1(c2ccccc2)CCN(C)C(C)C1C,0,0.17847726,15448 -5462,CCC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2,0,0.20264609,13810 -5508,O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.17601714,15629 -5520,O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.22318737,12520 -5527,CCCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.3107414,8241 -5530,O=C(CCN1CCCCCC1)Nc1ccccc1F,0,0.18126348,15257 -5533,COc1ccc(Cl)cc1NC(=O)c1ccccc1C,0,0.40552312,5411 -5534,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O,0,0.05871687,23034 -5560,COC(=O)CSc1nc(NC(C)=O)nc(C)c1Br,0,0.23098664,12043 -5594,CCn1c(=S)[nH]c2ccccc21,0,0.20553072,13634 -5604,O=C(c1ccccc1)N1CCc2ccccc21,0,0.2841371,9325 -5609,CCC(C)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.13247459,18749 -5632,N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2,0,0.7069268,946 -5675,COc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.4158055,5175 -5681,COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.54366875,2783 -5687,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)o1,0,0.18450426,15012 -5740,COc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1,0,0.2434024,11318 -5747,COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.12056464,19640 -5834,c1ccc(N2CCN(c3ccccc3)C2c2cccnc2)cc1,0,0.1256495,19251 -5838,Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.6316354,1657 -5851,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.13942893,18302 -5855,CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.25875872,10545 -5900,Cc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1,0,0.6633458,1316 -5909,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1,0,0.19754907,14156 -5912,COc1ccc(CC(=O)N2CCc3ccccc32)cc1,0,0.3567059,6750 -5918,Cc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1,0,0.4535379,4334 -5920,COC(=O)C(O)(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)C(F)(F)F,0,0.18329027,15106 -5927,CCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC,0,0.24705839,11129 -5941,COC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.22550228,12372 -5953,CC(C)C(c1nnnn1C1CCCC1)N1CCCCC1,0,0.13262631,18732 -5955,COCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.15903059,16807 -5978,CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1,0,0.32088298,7862 -5986,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)c(C)c1,0,0.47705415,3879 -6014,COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.4917304,3625 -6027,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.17689155,15556 -6033,COC(=O)CCC(NC(=O)c1cc(C)oc1C)C(=O)OC,0,0.16524288,16368 -6036,Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)c1,0,0.12993677,18926 -6052,CCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(C#N)cc1C,0,0.5706865,2375 -6112,CCOc1nc(Nc2cc(Cl)ccc2OC)nc(OCC)n1,0,0.52624404,3056 -6146,CCN1CCN(c2ccc(NC(=O)C(C)C)cc2Cl)CC1,0,0.23516555,11789 -6157,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1,0,0.2761896,9675 -6163,CC(=O)NC1C(=O)Nc2c(C)cc(C)cc21,0,0.2389659,11564 -6184,COc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1,0,0.4541966,4319 -6206,CCOC(=O)c1c(C)n(C)c2ccc(OCCN(C)C)cc12,0,0.38141295,6050 -6223,COCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1,0,0.12039282,19652 -6229,CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21,0,0.57761717,2282 -6248,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.1952641,14307 -6259,CCn1c(-c2cccs2)nc2ccccc21,0,0.34893307,6966 -6260,Cc1ccc(Cl)cc1NC(=O)CC1NCCNC1=O,0,0.16511863,16384 -6276,Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1C,0,0.17488381,15703 -6290,Cc1ccc2[nH]c3c(c2c1)CN(C)CC3,0,0.4002317,5553 -6291,CCC1(CC)C(=O)NN(c2ccccc2)C1=O,0,0.16290636,16544 -6318,Cc1cccc(Cn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.24244818,11365 -6330,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12,0,0.2761672,9676 -6337,Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.20414399,13717 -6345,Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.26248506,10332 -6366,CC(C)(C)C(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.13112046,18837 -6374,O=C(NCC1CCCO1)Nc1ccc(Cl)cc1,0,0.18645476,14901 -6388,CCCn1c(Cc2ccccc2)n[nH]c1=S,0,0.16175628,16623 -6399,Cc1occc1C(=O)NCc1ccccc1,0,0.18435526,15022 -6449,O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1,0,0.18821307,14782 -6451,CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1,0,0.11397659,20107 -6494,CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.42623195,4954 -6501,Cc1cccc(N(CC(N)=O)C2SC(=O)NC2=O)c1,0,0.16561013,16341 -6503,CCOc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1,0,0.3954418,5700 -6506,CN(C)C(=O)Oc1cccc(NC(=O)N2CCOCC2)c1,0,0.06599816,22794 -6509,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCC(C)CC1,0,0.7073304,943 -6510,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2Cl)cc1,0,0.48624256,3721 -6518,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1,0,0.36555037,6497 -6519,CCCn1nnc(NC(=O)c2ccc(F)cc2)n1,0,0.1513707,17383 -6525,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.28023532,9491 -6534,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1,0,0.16316497,16526 -6538,CC(C)(C)c1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3Cl)c2n1,0,0.64621776,1508 -6541,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCO,0,0.5876928,2178 -6568,Cc1ccccc1OCCn1c(=O)sc2ccccc21,0,0.38421565,5982 -6570,CN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.20815694,13461 -6596,Cc1cc(N2C(=O)CC(C(C)c3ccccc3)C2=O)no1,0,0.22041076,12695 -6598,CCOC(=O)c1[nH]cnc1C(=O)NC(C)C,0,0.26474297,10214 -6625,CCCCCCNc1nc(NCc2ccco2)nc(OCC)n1,0,0.72738874,810 -6634,O=C1CC(Nc2ccccc2)C(=O)N1Cc1ccccc1,0,0.2607702,10437 -6641,CCOc1nc(Nc2ccc(OC)cc2)nc(OCC)n1,0,0.432427,4810 -6651,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.18347058,15084 -6656,CCCC1(C(=O)OCC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.24471869,11254 -6675,Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1,0,0.8324186,262 -6693,Cc1ccc(C(=O)NCCN2CCCC2)cc1,0,0.15525202,17103 -6698,COc1cccc(C(=O)OCCN2CCCCC2)c1,0,0.20737891,13509 -6735,COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1,0,0.26438066,10231 -6753,Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.25926992,10522 -6755,COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1)OC,0,0.12230294,19503 -6757,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1,0,0.1811957,15262 -6758,Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.06105219,22958 -6777,CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1,1,0.44931775,4443 -6781,CCCn1nnc(NC(=O)Cc2ccccc2)n1,0,0.13085102,18855 -6787,Nc1nc(CSCCO)nc(Nc2ccccc2)n1,0,0.24955234,11008 -6792,CC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.20402978,13724 -6817,C=CCN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1,0,0.1957496,14274 -6837,Cc1ccc(Nc2nc(N)nc(CSc3nc(C)cc(C)n3)n2)cc1,0,0.52843547,3018 -6860,CCCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,0,0.28744885,9187 -6883,Cc1cccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c1,0,0.2737382,9788 -6887,CC(C)C(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,0,0.29222724,8995 -6898,COC(=O)c1c(NC(=O)C(C)C)sc2c1C(C(=O)OC)CC2,0,0.43335876,4789 -6904,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.20234235,13829 -6909,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.4025644,5498 -6930,CCCCn1nnnc1SCC(=O)NCc1ccco1,0,0.09780237,21150 -6942,Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1Cl,0,0.121506155,19559 -6959,CCCC(=O)c1ccc(N2CCCC2)c(F)c1,0,0.51832175,3182 -6974,Cc1cccc(N2CCN(C(=O)C(C)C)CC2)c1C,0,0.22633703,12325 -6980,CCC(CC)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.08685471,21803 -6983,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1,0,0.12656946,19184 -6989,O=C(COc1ccc(Cl)cc1)N1CCCCC1,0,0.13408582,18659 -6993,CCOC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1,0,0.16372414,16484 -6994,CC(c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.19966191,14003 -7012,C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccccc1C,0,0.8314827,265 -7022,CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)=O)cc1,0,0.35966545,6649 -7037,Cc1cccc(OC(=O)c2ccc3nccnc3c2)c1,0,0.3798159,6101 -7039,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.2638848,10251 -7063,O=C(NCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.7450861,711 -7064,CC(C)(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.281694,9425 -7103,COc1ccc(C(=O)NCC2OCCc3ccccc32)cc1,0,0.1706172,15984 -7156,CC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C,0,0.42385784,5003 -7168,COC(=O)c1ccccc1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1,0,0.311698,8198 -7175,O=C(c1cc(-c2ccccc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.39025775,5821 -7176,CCn1ccc(C(=O)Oc2ccc(Cl)cc2)n1,0,0.19989224,13984 -7210,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC,0,0.13516694,18593 -7217,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1,0,0.09243377,21484 -7221,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.09426289,21383 -7223,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.10546336,20676 -7228,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C(C)C,0,0.10314622,20801 -7238,COc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1,0,0.4159583,5172 -7259,COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1,0,0.5477995,2725 -7260,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.2888095,9134 -7277,O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1,0,0.53051627,2986 -7278,COc1ccccc1-c1cnnc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)n1,0,0.88498396,95 -7293,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCN2CCOCC2)cc1,0,0.39679876,5661 -7302,Cc1ccc(OCCNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1C,0,0.15707329,16973 -7308,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Br)cc1,1,0.74760133,696 -7313,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F,0,0.3948035,5713 -7321,CN1CCN(C2=Cc3ccccc3Sc3cc(F)ccc32)CC1,0,0.7801987,505 -7343,CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S,0,0.5530078,2644 -7345,CC(C)NC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.20136127,13896 -7351,Cc1ccc(OCCn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.24885035,11040 -7357,CCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.25780883,10600 -7384,CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.09609946,21261 -7400,Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1,0,0.14012143,18238 -7408,Cc1ccc(SCCC(=O)NC(C)(C)C)cc1,0,0.17472324,15714 -7422,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OC(=O)c2ccccc21,0,0.878695,110 -7439,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1Cl,0,0.6207309,1770 -7450,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,0,0.06306637,22904 -7475,Cc1nnc(NC(=O)CSc2nccn2C)s1,0,0.07981337,22214 -7494,COc1ccc(NC(=O)C(C/C=C(/C)Cl)C(C)=O)cc1,0,0.24152507,11414 -7498,CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1,0,0.365327,6503 -7514,Cc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,0,0.4283291,4906 -7517,O=C(O)c1cn(-c2ccccc2)nc1C(=O)O,0,0.12969203,18948 -7519,CNC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1,0,0.10442797,20726 -7547,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,0,0.07157113,22581 -7555,COC(=O)C(O)(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F,0,0.15669297,16997 -7586,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCOCC1,0,0.16751465,16205 -7594,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Br)cc4)C3C1CC2,0,0.6682572,1266 -7602,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,0,0.16004181,16741 -7625,COC(=O)c1cc(=O)nc2sc3cc(OC)ccc3n12,0,0.38287768,6013 -7647,COC(=O)c1[nH]c(=O)c2ccccc2c1O,0,0.30978662,8276 -7664,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1,0,0.2970778,8784 -7671,COC(=O)c1sc2ccc(C)cc2c1C(=O)OC,0,0.3568209,6743 -7680,COc1nc(N(CC(N)=O)S(=O)(=O)c2ccccc2)nc(C)c1Cl,0,0.14272895,18029 -7685,CC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.10783755,20526 -7694,Cc1cccc2c(-c3ccccc3)cc(=O)[nH]c12,0,0.61929023,1785 -7695,Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.316361,8024 -7702,O=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1,0,0.18475121,14995 -7708,C#CCOC(=O)c1ccccc1C(=O)O,0,0.07942315,22228 -7716,CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.30203322,8581 -7735,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1OCC(N)=O,0,0.24951772,11013 -7744,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,0,0.19752172,14161 -7745,CCO/N=C(\C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.6048414,1940 -7768,CC1CN(S(=O)(=O)c2ccccc2)C(C)CN1S(=O)(=O)c1ccccc1,0,0.31993008,7889 -7796,Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.20288013,13790 -7801,Cn1nccc1C(=O)N1CCc2ccccc21,0,0.20604253,13601 -7814,COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC,0,0.5499448,2688 -7823,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.3475766,7004 -7868,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc(F)cc1,0,0.5221713,3122 -7905,COC(=O)c1sccc1NC(=O)c1ccc(C)s1,0,0.35780346,6712 -7912,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.17742364,15518 -7922,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.14469464,17874 -7928,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1cccc(Br)c1,0,0.78479624,469 -7951,CCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F,0,0.19480619,14340 -7973,Cc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.333841,7414 -7980,COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)c(Br)cc1OC(C)C,0,0.63276446,1642 -7981,Cc1ccc(NC(=S)NCC2CCCO2)cc1C,0,0.21242575,13207 -7984,CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N,0,0.39037248,5817 -8006,Cc1c(C(=O)c2ccc(Cl)cc2Cl)cnc2cc3c(cc12)OCO3,0,0.7465687,702 -8008,CCOC(=O)/C(=C\OCCOc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.7743671,537 -8017,Cc1ccc(C)c(OC(=O)c2ccncc2)c1,0,0.26507828,10196 -8022,COc1ccccc1OCC(=O)[O-],0,0.12350328,19402 -8032,Cc1nnc(SCC(N)=O)n1CCc1ccccc1,0,0.06281072,22914 -8039,CCOC(=O)COc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OC,0,0.21066265,13323 -8041,c1ccc(-n2nc3ccccc3n2)cc1,0,0.4559603,4289 -8046,S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,0,0.7260331,818 -8055,Cc1ccc(Nc2ccccc2)cc1,0,0.37996215,6095 -8064,CC(NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C,0,0.18842629,14774 -8072,Cc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.26135692,10399 -8082,Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)cnc2cc3c(cc12)OCO3,0,0.83047366,269 -8088,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c(OC)c1,0,0.25968874,10495 -8102,Cc1cccc(NC(=O)c2sc(C)nc2C)c1,0,0.244982,11241 -8117,CCCCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.1304856,18887 -8126,CC1CSc2ccccc2NC1=S,0,0.2653414,10177 -8138,COc1ccnc(CSC(N)=Nc2ccc(F)cc2)c1,0,0.24642313,11160 -8153,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.069438376,22662 -8154,CC(C)(C)SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16713682,16237 -8167,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.20157568,13885 -8179,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1,0,0.16511683,16386 -8183,CC(C)CC(CO)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.15500233,17117 -8185,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1,0,0.13284418,18718 -8191,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.18201779,15199 -8196,O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2Cl)o1,0,0.7398746,743 -8218,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O,0,0.12448924,19332 -8277,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.1471607,17697 -8289,O=C(Nc1cccc(F)c1)c1ccc(Br)o1,0,0.24090768,11455 -8295,C[C@@H]1CC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.29759514,8760 -8301,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1,1,0.44359234,4572 -8305,CC(C)CC(COCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O,0,0.37484598,6227 -8331,CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC,0,0.2020529,13846 -8337,COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1)C(C)C,0,0.30439353,8462 -8349,Cc1cccc(COCC(CC(C)C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2=O)c1,0,0.36810043,6419 -8353,NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.16533984,16357 -8363,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.16718547,16236 -8407,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)C(C)C)CC2)cc1,0,0.28982276,9104 -8432,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.15672603,16995 -8450,COc1ccccc1CNC(=O)c1ccc(Br)o1,0,0.14586028,17800 -8455,CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.28244123,9391 -8467,Cc1c(O)c(=O)c2ccccc2n1C,0,0.25863424,10552 -8477,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.09579608,21284 -8500,NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.14254706,18045 -8519,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.09155654,21534 -8520,C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.11979988,19689 -8523,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.086224556,21842 -8538,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1,0,0.7812289,498 -8561,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cccc(OC)c1,0,0.20797598,13473 -8567,Cc1nn(C)c(C)c1C(=O)NN,0,0.22037484,12699 -8578,COC(=O)CSc1snnc1-c1ccc(F)cc1,0,0.2362742,11723 -8580,CCOC(=O)C(=O)Nc1ccc(F)cc1,0,0.22136575,12637 -8584,COc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1,0,0.49407017,3584 -8592,CCCCOc1ccc(C(=O)N2CCCC2)cc1,0,0.1518909,17353 -8600,COc1cccc(C(C#N)N2CCOCC2)c1,0,0.31073382,8242 -8603,Nc1c(-c2ccc(F)cc2)cnn1C1CCS(=O)(=O)C1,0,0.20338643,13758 -8623,Cn1ncn(-c2ccc(Cl)cc2)c1=S,0,0.25667325,10642 -8627,O=[N+]([O-])c1cccc2n[nH]nc12,0,0.1845461,15006 -8637,COC(=O)/C(=C\Nc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl,0,0.41719884,5145 -8640,O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.49768677,3519 -8647,CCN(CC)C(=O)c1c(C)nc2ccccn12,0,0.18066086,15299 -8649,CCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.3179094,7965 -8657,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.090029694,21635 -8682,COc1cccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)c1,0,0.69369537,1048 -8705,Cn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl,1,0.6665556,1288 -8717,N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1,0,0.2536565,10774 -8749,COc1ccc(CCNC(=S)Nc2cccc(C)c2C)cc1,0,0.34940833,6945 -8770,CO/N=C/NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.39534798,5703 -8776,Clc1ccc(Oc2cnns2)cc1Cl,0,0.48407716,3753 -8786,Cc1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.2725739,9829 -8787,N#Cc1cc(-c2ccccc2)nnc1Sc1ccccc1,0,0.72755593,809 -8829,CN(C)c1c([N+](=O)[O-])ncn1C,0,0.38728562,5910 -8854,COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,0,0.3122062,8172 -8863,CC(C)N1C(=O)NC2(c3ccccc3)N(C)C(=O)N(C)C12c1ccccc1,0,0.41172627,5269 -8864,CCOc1c(CNCCN2CCOCC2)cccc1OC,0,0.1888082,14744 -8879,Cc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)o1,0,0.6883483,1100 -8892,COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.5501403,2682 -8894,C=CCN(C(C)=O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.17098545,15960 -8897,CCCCNC(=O)Nc1ccccn1,0,0.18046287,15307 -8899,CCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.33158398,7499 -8904,[O-]C1=N/[N+](=C/c2ccc(Cl)cc2)CC1,0,0.33157307,7500 -8907,CC(=O)/C(=C/N(C)C)Sc1ccc(C)cc1,0,0.41358536,5219 -8920,CC(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1,0,0.45712054,4262 -8928,N/C(COc1cccc(C(F)(F)F)c1)=N\NC(=O)c1cccnc1Oc1ccccc1,0,0.36111295,6604 -8932,O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1,0,0.20847946,13440 -8934,Cc1ccccc1C(=O)N=c1sccn1C,0,0.25455168,10742 -8941,C[C@@]12CC(=O)NC1N(C(=O)c1ccccc1)C(c1ccccc1OC(=O)c1ccccc1)C2,0,0.25622424,10660 -8942,Cc1cccc(C(=O)Oc2ccccc2C2C[C@]3(C)CC(=O)NC3N2C(=O)c2cccc(C)c2)c1,0,0.34194112,7150 -8953,COc1cc(C(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.1704236,16001 -8977,COc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.49745563,3521 -8983,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)c(C)c1,0,0.15846135,16853 -9000,CCCC1CC(CSC(=N)N)OC1=O,0,0.08136002,22135 -9002,CCCCCCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.08240877,22078 -9007,O=C(N/N=C/C=C/c1ccccc1)c1cnccn1,0,0.39504778,5710 -9019,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1,0,0.65826917,1371 -9026,CC(C)Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.29392686,8917 -9050,Cc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.1865671,14890 -9069,C=CCNC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,0,0.1489718,17546 -9083,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.56193054,2512 -9086,CCOC(=O)C(NC(C)=O)(OCc1ccccc1)C(F)(F)F,0,0.21353048,13137 -9109,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2cc(C)c(C)cc21,0,0.53641075,2916 -9110,COC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F,0,0.1355924,18562 -9114,O=C(c1ccc(Cl)cc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.25670663,10641 -9118,CCCCN(CCCC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.1153814,19996 -9121,CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C,0,0.26576704,10154 -9128,CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1,0,0.1396637,18281 -9134,COc1ccc(-c2cc(C#N)nc(N3CCN(c4ccccc4)CC3)n2)cc1,0,0.7919497,439 -9140,COc1ccc(Oc2cc(C)c3cccc(C)c3n2)cc1,0,0.79676694,416 -9153,O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl,0,0.5502578,2680 -9158,C/[N+]([O-])=C\c1coc2ccccc2c1=O,0,0.48200312,3798 -9159,FC(F)(F)c1nnc2ccc(N3CCCC3)nn12,0,0.13788578,18415 -9186,COC(=O)Nc1ncc(CN2CCCCC2)s1,0,0.21258928,13199 -9223,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(F)c1,0,0.7292727,796 -9227,O=C(NC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.19029419,14663 -9231,Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1,0,0.33960742,7226 -9236,Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1,0,0.39250702,5771 -9272,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1,0,0.36897433,6387 -9274,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.3747019,6230 -9275,Cc1nn(CC#N)c(=O)n1-c1cccc(F)c1,0,0.18943395,14695 -9283,CSc1nc(NCc2ccco2)c2ccccc2n1,0,0.47276235,3965 -9299,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,0,0.3894549,5840 -9300,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.40199578,5506 -9301,COC(=O)C(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.21838832,12825 -9309,O=c1c2ccccc2cnn1-c1ccc(Br)cc1,0,0.50310993,3415 -9320,Nc1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24533735,11220 -9382,CC(C)(C)c1ccc(O)c(/C=N\O)c1,0,0.52502894,3071 -9391,COc1cccc(C(=O)Oc2cc(-c3ccccc3)no2)c1,0,0.53288,2953 -9392,O=C(Oc1cc(-c2ccccc2)no1)c1cccc(C(F)(F)F)c1,0,0.63955146,1562 -9399,CCOC(=O)CS(=O)(=O)c1ccccc1,0,0.300115,8657 -9411,O=C(NCc1ccccc1)c1cnc(-c2ccccn2)nc1C(F)(F)F,0,0.367696,6431 -9425,Cc1ccc(C(=O)n2cc(-c3ccc(Cl)nn3)c3ccccc32)cc1,0,0.3491288,6957 -9467,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)O)=NOC45)C3C2=O)cc1OC,0,0.05841579,23041 -9538,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.5958543,2051 -9543,O=C(O)C(Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.23547599,11768 -9546,O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.14165713,18115 -9563,Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.17568251,15649 -9564,CSc1cc(-c2ccccc2)n(Cc2ccccc2Cl)c(=O)c1C#N,1,0.7290236,799 -9610,CN(C)CCNCc1ccccc1OC1CCCC1,0,0.2128616,13182 -9699,O=c1ccccn1Cc1c(F)cccc1Cl,0,0.26602474,10136 -9705,Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1,1,0.87135965,125 -9723,COc1cc(CNC(C)c2ccccc2)c(Br)cc1OCC(N)=O,0,0.22964343,12120 -9747,CCSc1nc(CC)c2c(c1C#N)CCCC2,0,0.29338154,8940 -9775,CC(Oc1ccc(Cl)cc1)c1ccnn1S(C)(=O)=O,0,0.1160715,19950 -9779,O=C(O)CC(=O)Nc1ccccc1C(=O)O,0,0.05014642,23234 -9784,O=c1cc(O)c(-c2cccc(Cl)c2)c(Cl)[nH]1,0,0.69216627,1062 -9785,O=c1cc(O)c(-c2ccccc2)c(Cl)[nH]1,0,0.47205865,3973 -9806,CCOc1cccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)c1,0,0.450848,4402 -9810,CN1CCC(OC(=O)c2cccc(Br)c2)CC1,0,0.28068957,9471 -9834,O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.33589533,7341 -9839,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C,0,0.17902115,15408 -9872,CCC(C)[C@H](NC(=O)NC(C)C)C(=O)O,0,0.13352135,18694 -9881,CC(NCc1ccccc1)C1COc2ccccc2O1,0,0.31819972,7953 -9886,C=CCn1c(-c2ccc(OC)cc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3983392,5620 -9901,CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)o2)n1,0,0.12281925,19461 -9929,CCOC(=O)c1ccc(NCc2ccncc2)cc1,0,0.25509793,10720 -9931,CCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.26962107,9952 -9951,COc1ccc(CCNc2ccncn2)cc1,0,0.26058245,10449 -9952,O=C(CCCO)c1ccc2c(c1)OCCO2,0,0.36458945,6519 -9955,Cc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1,0,0.73091143,783 -9958,COc1ccccc1NC(=O)CCCC(=O)OCC(F)(F)C(F)F,0,0.14703403,17701 -10039,COc1ccc(OC(C)C(=O)Nc2cccnc2)cc1,0,0.10893412,20442 -10042,Cn1c(NCCCO)nc2ccccc21,0,0.2068584,13554 -10073,COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.5088573,3325 -10074,COc1cc(S(=O)(=O)NCC2CCCO2)ccc1Br,0,0.20794724,13478 -10087,OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl,0,0.61056155,1870 -10090,CCOC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,0,0.121102646,19587 -10110,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.205492,13636 -10112,Cc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.123917736,19378 -10114,O=S(=O)(NCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.2692739,9966 -10116,N#CCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.4177125,5134 -10138,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.255524,10699 -10140,CCCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.33710298,7296 -10145,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.11170116,20268 -10159,CC(C)(C)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1,1,0.40784016,5359 -10171,Cc1nc(NC(=O)CCc2ccccc2)ccc1Br,0,0.27267078,9826 -10172,Clc1ccc(-c2nc(Cc3ccccc3)no2)cc1,0,0.34048548,7209 -10176,CC(C)(C)c1[nH]c2ccccc2c1/C=N/O,0,0.57895225,2270 -10206,N/C(=N\OC(=O)c1ccco1)c1ccc(Br)cc1,0,0.24496068,11243 -10230,CCc1ccc(NC(=O)N(CCOC)C2CCN(C(C)=O)CC2)cc1,0,0.057750758,23054 -10232,Cc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)n1,0,0.18001987,15345 -10260,COC(C(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.14828539,17599 -10264,CCOc1oc(-c2ccc(OC)cc2)nc1C(F)(F)F,0,0.3913716,5796 -10265,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C,0,0.20264226,13812 -10273,Cc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.2539483,10762 -10278,Cc1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.26566988,10159 -10288,CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.13677666,18486 -10292,CSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.23236091,11952 -10310,CCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3,0,0.409939,5306 -10318,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2O)n[nH]1,0,0.6980621,1013 -10327,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C,0,0.07889038,22250 -10334,CC1(C)OC(=O)C(=NNc2ccc(Br)cc2)C(=O)O1,0,0.39921343,5587 -10353,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(OC)cc1OC,0,0.10946083,20409 -10356,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1,0,0.25851107,10561 -10368,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccc(C)cc1,0,0.114577055,20045 -10377,CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1,0,0.32614768,7676 -10407,COc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.18583827,14943 -10410,CC(=O)NCCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.36213574,6576 -10414,CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.3554485,6782 -10418,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.13066648,18872 -10431,CCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.18674003,14879 -10448,CC12CC3(C)CC(C)(C1)CC(C(=O)Nc1nn[nH]n1)(C2)C3,0,0.08871891,21708 -10457,CC(=O)OC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.59189975,2117 -10469,CCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3,0,0.7836615,475 -10475,CCN(CC)C(=O)Cn1c(=O)n(C)c2ccccc21,0,0.1742601,15758 -10485,CCOC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.43724498,4705 -10503,Cc1cccc(/C(N)=N/OC(=O)c2ccco2)c1,0,0.20608322,13598 -10511,Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14479107,17868 -10512,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1Cl,0,0.20839533,13444 -10527,Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(Cl)cc1,1,0.730909,784 -10551,O=C(Nc1ccc(Cl)cc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,1,0.60195976,1979 -10556,Cc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.2490767,11032 -10572,CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.16152292,16640 -10574,COc1ccccc1-n1c(C)cc(C=O)c1C,0,0.54102194,2836 -10595,CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2)C1=O,0,0.24107978,11444 -10625,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Cl,0,0.19056997,14643 -10630,Cc1ccc(CN(c2ccc(C(=O)NCc3ccccn3)cc2)S(C)(=O)=O)cc1,0,0.13093156,18850 -10642,CCC(=O)Nc1sc2c(c1C#N)CC(C)(CC)OC2,0,0.34625718,7036 -10694,CCOC(=O)N1CCN(c2c(N3CCN(c4cc(C)ccc4C)CC3)c(=O)c2=O)CC1,0,0.23250705,11940 -10705,Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)cc1,0,0.36925068,6379 -10709,Cc1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1036499,20773 -10711,CC(Oc1ccccc1)C(=O)Nc1ccccc1O,0,0.19740942,14175 -10726,COP(=O)(OC)C1(Nc2ccc(C)cc2)CCCCC1,0,0.25190327,10867 -10748,COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.11419018,20092 -10757,Cc1occc1C(=O)NCCc1cccc(Cl)c1,0,0.22316435,12523 -10761,CCC1CCCCN1Cc1ccc(OC)c(C)c1C,0,0.29307842,8949 -10793,O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.18243003,15167 -10794,CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1,0,0.45443204,4316 -10809,CCSc1ncc(C#N)c(N)n1,0,0.258026,10584 -10854,CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.21683569,12923 -10862,CCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-],0,0.31956705,7903 -10876,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1,0,0.26327682,10287 -10886,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.47084323,3999 -10891,CCc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1,0,0.32508934,7715 -10897,CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.15853477,16845 -10912,O=C1/C(=C/c2ccccc2)CSc2sccc21,0,0.72453696,834 -10949,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1,0,0.37029427,6349 -11005,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2nc[nH]c2c1,0,0.4509011,4400 -11032,CCSc1[nH]c2ccccc2[nH+]1,0,0.18687682,14869 -11055,CCN(CC)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.13078041,18860 -11066,COc1ccc(OC)c(/C=N/N(C)c2ccccc2)c1,0,0.54899216,2699 -11104,CCOc1ccc(N(CC)C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.16268988,16558 -11118,COc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,0,0.6666878,1284 -11124,CC(C)(C)NCCOc1ccc(Br)cc1,0,0.25240678,10844 -11127,Cc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)nc1,0,0.2438288,11297 -11145,Cc1nnsc1NC(=O)OCCCl,0,0.5013033,3453 -11152,CC(C)(C)C(=O)/C=C/Nc1ccccc1O,0,0.5107579,3297 -11169,COc1cccc(OCCCN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.15781337,16907 -11171,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.26004264,10473 -11187,C=CCc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c(OC)c1,0,0.26880172,9986 -11189,CCc1ccc(OP(C)(=O)O)cc1,0,0.21259734,13198 -11206,CCCCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.08303714,22023 -11219,CN(C)CCCNC(=O)c1cc(Br)ccc1Cl,0,0.20225284,13836 -11221,COC(=O)Cc1nnc(NC(=O)C(C)C)s1,0,0.19713086,14188 -11224,CCCC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.20341973,13756 -11250,COc1ccc(Cl)cc1-n1c(C)cc(C=O)c1C,0,0.66314447,1321 -11254,CSc1ccccc1C(=O)NC1CCCCC1,0,0.15427744,17175 -11258,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCc1ccc(OC)c(OC)c1,0,0.07051906,22623 -11277,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.16683394,16261 -11295,CCOc1cc2[nH]c(=S)n(CCCN(CC)CC)c(=O)c2cc1OCC,0,0.3101698,8260 -11296,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccs1,0,0.22181717,12610 -11324,CCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1,0,0.4555985,4293 -11334,CN(C)c1nc(Nc2ccc(F)cc2F)c(C#N)c(=O)o1,0,0.5646766,2472 -11344,CC(/C=C/c1ccc(C)o1)=C\C(=O)O,1,0.48677346,3714 -11345,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.14087431,18179 -11355,COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.3256811,7692 -11388,CCCCN(CC)S(=O)(=O)c1ccccc1,0,0.22756083,12257 -11393,CCCC(=O)Nc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.35932496,6660 -11401,CCOc1ccc(OCCCCN2CCCC2)cc1,0,0.24133573,11430 -11430,Cc1cccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)c1,0,0.50820637,3335 -11451,O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.27093396,9893 -11487,O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.5266182,3048 -11497,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1,0,0.26555285,10164 -11501,CCC(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.16595638,16312 -11503,CC(C)c1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.51722527,3204 -11505,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.23187068,11984 -11509,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.3346105,7391 -11514,CC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.20703575,13535 -11516,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1OC,0,0.19836909,14100 -11530,CC(NC(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,0,0.07838194,22278 -11554,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2c(C)cccc2C)CC1,0,0.26515517,10188 -11556,COc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1,0,0.303268,8513 -11572,N#C/C(=C\c1ccc(Cl)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.75811243,621 -11600,Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.37201038,6301 -11624,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2,0,0.16463096,16418 -11629,CC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1,0,0.69007856,1081 -11630,CCC(C)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.13740109,18451 -11635,CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.25846437,10564 -11646,Cc1ccc2nc(NC(=O)COC(=O)c3ccc(Br)o3)sc2c1,0,0.4068883,5382 -11660,COc1ccccc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.1772365,15529 -11667,Cc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.14701721,17703 -11707,CC(Oc1ccccc1)c1ccnn1S(C)(=O)=O,0,0.12091332,19608 -11718,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1,0,0.6264855,1701 -11735,CCCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.23098336,12044 -11738,Cc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccco2)cc1,0,0.0983848,21097 -11743,CCOC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F,0,0.057971835,23050 -11750,COc1ccc(CN2C(=O)c3cccnc3C2O)cc1,0,0.37312067,6279 -11761,CCOC(=O)CSc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1,0,0.21435447,13082 -11771,CCOc1ccc(CCNC(=O)c2cc3sccc3n2CC)cc1OCC,0,0.42673752,4942 -11778,COc1ccc(Cn2c(CCC(=O)Nc3ccccc3)nc3cccnc32)cc1,0,0.5345813,2940 -11832,O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1,0,0.12786722,19090 -11919,COC(=O)c1cc2sccc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.64797735,1483 -11924,Cn1cc(SCC(=O)N2CCOCC2)c2ccccc21,0,0.07391132,22490 -11958,COC(=O)C(C)(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.2152226,13033 -11959,CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2,1,0.73539585,760 -11963,Cc1cccc(-c2nc(CS(=O)CC(=O)NCc3cccs3)c(C)o2)c1,0,0.25327706,10798 -11986,Cc1noc(C)c1C(=O)NCCc1ccccc1,0,0.17347144,15817 -12022,CCCCCCCc1nc2c(=O)n(C)c3ccccc3c2o1,0,0.74834627,692 -12040,CCCCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)=O)CC1,0,0.0874801,21770 -12059,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)c(F)c1)OC,0,0.1480369,17631 -12079,Cc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.204489,13702 -12083,Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C,0,0.6178088,1799 -12086,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.28161377,9430 -12087,Cc1cccc(CC(=O)OCn2nnc3ccccc3c2=O)c1,0,0.15383233,17213 -12113,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C,0,0.36963463,6369 -12119,Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1,0,0.20054768,13935 -12121,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2)cc1N,0,0.23879436,11575 -12126,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccccc3)c2=O)cc1,0,0.27723524,9627 -12136,CC(/C=C/c1cccs1)=C\C(=O)O,0,0.3946083,5720 -12138,Cn1cnnc1SCC(=O)N1CCc2ccccc21,0,0.12408385,19363 -12148,Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1,0,0.65780354,1375 -12150,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.13854535,18367 -12153,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.082982376,22033 -12158,Cn1cccc1CNC(=O)Nc1ccccc1,0,0.14185324,18102 -12169,CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.23166312,12002 -12172,CC12CCC(C(=O)NCc3ccc(Cl)cc3)(OC1=O)C2(C)C,0,0.21389525,13108 -12181,COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N,0,0.17720331,15531 -12195,CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.13456596,18628 -12201,CCOc1ccc(C(C)NC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.2238712,12484 -12207,Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1C,0,0.07409425,22481 -12215,COc1ccc(/C(C)=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.25371674,10771 -12226,c1ccc(CN2CCOCC2)cc1,0,0.19086929,14627 -12234,CCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1C,0,0.32450494,7733 -12236,COc1ccccc1CNC(=O)c1ccccc1N,0,0.24932967,11021 -12240,CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1,0,0.29883546,8711 -12251,COC(=O)c1sccc1N/N=C(\C)c1ccc(F)c(Cl)c1,0,0.37337708,6274 -12275,CC(C)c1ccc(C(=O)NCCCc2ccccc2)cc1,0,0.30863297,8317 -12289,COc1cccc(-c2cc(C(=O)NCCCn3ccnc3)no2)c1,0,0.33229968,7472 -12293,CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.27374727,9787 -12294,O=C(Nc1ccccc1-c1ccccc1)c1ccc(Br)o1,0,0.503344,3410 -12300,C/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.21573676,12985 -12305,COc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,0,0.24290276,11341 -12311,COc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1OC,0,0.2890556,9128 -12316,Cc1c(C(N)=O)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.064763814,22842 -12331,CCc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1,0,0.33069322,7533 -12342,Cc1nc(-c2cccc(NS(C)(=O)=O)c2)cs1,0,0.2009785,13919 -12347,CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1,0,0.40783435,5361 -12357,CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.3700469,6357 -12370,Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.76352865,585 -12391,CCC(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14417315,17920 -12392,O=C(c1ccc(Br)o1)N1CCN(c2ncccn2)CC1,0,0.1096575,20399 -12416,COc1ccccc1CNS(=O)(=O)c1ccc(C)cc1,0,0.3115523,8205 -12418,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,0,0.6419317,1542 -12422,CCOc1ccccc1Oc1coc2cc(OC)ccc2c1=O,0,0.5441554,2778 -12427,Cc1nc2ccccc2n1C1CC(=O)N(N(C)C)C1=O,0,0.17327717,15830 -12450,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC,0,0.09572557,21291 -12457,CC1CCN(C(=S)c2ccc(O)cc2)CC1,0,0.35853148,6684 -12458,CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.11750673,19850 -12459,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.19378887,14416 -12465,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,0,0.3422069,7144 -12466,COc1ccc(NC(=O)c2cccnc2C(=O)O)c(OC)c1,0,0.098094516,21118 -12484,Cc1ccc(OCCCn2ccnc2)cc1C,0,0.23002857,12102 -12490,COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1,0,0.6492539,1466 -12495,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.13586913,18543 -12496,O=C1OCC/C1=C\c1ccccc1O,0,0.5478279,2724 -12497,Cc1nc2ccc(C(=O)O)cc2[nH]1,0,0.1585199,16846 -12518,CCOc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.27634048,9669 -12548,CC(C)(CO)N=Cc1c(O)[nH]c2ccccc12,0,0.41580895,5174 -12563,COc1cc2c(cc1OC)C(=S)NC(C)(C)C2,0,0.41618985,5169 -12574,O=C(CSc1ccccc1)Nc1ccccc1C(=O)O,0,0.11823563,19794 -12576,CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.4358642,4736 -12673,Cc1cc(=O)n2nc(N3CCC(C(=O)NC(C)c4ccccc4)CC3)sc2n1,0,0.28698257,9208 -12676,CCN(CC)CCCNC(=O)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C,0,0.13953073,18291 -12688,COc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.39868644,5607 -12691,O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2,0,0.6456929,1512 -12720,CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1,1,0.7240332,841 -12733,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2,0,0.61635715,1812 -12734,COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.23259832,11934 -12743,COc1ccc2c(C)c(C(=O)O)oc2c1,0,0.1420528,18086 -12747,Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1,0,0.24962868,10997 -12757,COc1ccc(C(=S)N2CCCC2)cc1OC,0,0.12272916,19472 -12806,CCOC(=O)c1cc(OC(=O)c2ccccc2Br)n(-c2ccccc2)n1,0,0.40452355,5439 -12825,O=c1cc(O)n(-c2ccc(Cl)cc2)c(=S)[nH]1,0,0.37614307,6185 -12829,COC(=O)c1oc2ccccc2c1-n1cccc1,0,0.29151446,9043 -12858,COc1cccc(OC)c1OCCOc1ccccc1OC(C)C,0,0.5260533,3060 -12859,CCC(C)NC(=O)COc1ccc(Br)c(C)c1,0,0.09259439,21473 -12894,CC(C)CN1C(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O,0,0.34797278,6990 -12900,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.5374253,2897 -12914,O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCCO2,0,0.30381274,8488 -12926,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)C(C)(C)C)nc2c1,0,0.3378503,7280 -12953,CC(=O)c1ccc(N(C)C)cc1,0,0.20406556,13721 -12964,COc1ccc(CCNC(C)=O)cc1,0,0.18031457,15326 -12972,CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1,0,0.31300232,8143 -12997,COc1ccc(OC)c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1,0,0.238544,11592 -13003,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1,0,0.15302944,17265 -13006,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1C,0,0.08760259,21764 -13023,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.22138405,12636 -13028,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.38934967,5845 -13087,CSc1nc2ccc3nc(NC(=O)c4ccc(C)cc4)sc3c2s1,0,0.889873,84 -13094,CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.2910417,9060 -13115,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.07910715,22239 -13127,Cc1nnc(SCC(=O)NC2CCCC2)s1,0,0.06587851,22800 -13136,CC(C(N)=O)N1C(=O)c2cccc3cccc1c23,0,0.19949809,14020 -13138,CCn1c(-c2nonc2NC(=O)c2ccccc2)nc2ccccc21,0,0.6217811,1759 -13151,CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCCOc1ccc(OC)cc1,0,0.24078202,11463 -13153,COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.3970662,5651 -13219,CCSc1nnc(NC(=O)COc2ccccc2)s1,0,0.12205611,19523 -13233,CCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O,0,0.24363615,11306 -13234,NC(N)=N/N=C/c1ccccc1,0,0.2783983,9573 -13287,Cc1cc2ncn(C3CC(=O)N(C)C3=O)c2cc1C,0,0.26696774,10087 -13312,O=C(Nc1cccnc1)c1ccc(COc2ccccc2Cl)o1,0,0.48402604,3755 -13314,N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1,0,0.65420043,1407 -13334,CC(=O)Nc1cccc(N2C(=O)CCC2=O)c1,0,0.116218545,19941 -13349,Cc1ccc(C(=O)Nc2nc(C)c(C)s2)o1,0,0.47331622,3959 -13353,CC(CNC(=O)C(C)C)NC(=O)C(C)C,0,0.11449279,20055 -13355,Cc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1,0,0.18841681,14775 -13372,COc1cccc(OC)c1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.44581798,4525 -13403,Cc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1,0,0.30109265,8620 -13412,C=CCN(CC=C)C(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.50528556,3373 -13416,COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1ccccc1SC,0,0.6836028,1135 -13418,CNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.20096436,13920 -13423,COC(=O)CC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1OC,0,0.21458785,13069 -13429,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.25175783,10873 -13433,CCOC(=O)c1cccc(NC(=O)COC)c1,0,0.12928082,18980 -13496,CCCc1cc(C(=O)NCc2cccnc2)no1,0,0.13675845,18488 -13570,CCCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.1155057,19987 -13582,Cn1c(C(=O)NCc2ccccc2)cc2oc3ccccc3c21,0,0.6541884,1408 -13586,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)c4ccccc4)C3)sc2n1,0,0.2909808,9063 -13589,NC(=O)C1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.06254196,22917 -13598,Cc1cc(Cl)ccc1OCC(=O)NCc1ccncc1,0,0.20754905,13498 -13630,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.252901,10818 -13646,Cc1cc(OCc2nc(-c3cccs3)no2)cc(C)c1Cl,0,0.4407086,4639 -13650,CC(NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.17438501,15744 -13653,CCC1Oc2ccccc2N(Cc2ccccc2C)C1=O,0,0.39894733,5597 -13671,COc1ccc(CCNC(=O)c2c(C)cc(=O)oc2C)cc1OC,0,0.18400031,15046 -13705,CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O,0,0.0827216,22060 -13709,CCOc1ccc(NC(=O)Nc2cccs2)cc1,0,0.31222394,8170 -13711,CCc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.42660105,4944 -13724,CCOC(=O)c1sc(NC(C)=O)nc1-c1ccccc1,0,0.43512678,4751 -13728,CCCCCCc1ccc(OCC(=O)OC)cc1OCC(=O)OC,0,0.5242119,3084 -13752,Cn1cc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.33010897,7545 -13758,CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.29911017,8700 -13784,COc1ccc(-n2c(C)nc3cc(C(=O)O)ccc32)cc1,0,0.17096217,15962 -13799,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.09740797,21171 -13803,CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.36852616,6406 -13804,Cc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.117608555,19842 -13807,COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.06653788,22771 -13815,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc43)c(C)o2)c1,0,0.27602652,9678 -13820,CCc1ccccc1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.21306968,13162 -13822,CNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.17157698,15920 -13842,CCOc1nc(NCCO)nc(Nc2ccc(Cl)cc2)n1,0,0.56672424,2438 -13861,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.096657485,21216 -13882,NC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.13049929,18885 -13900,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cc(C)ccc3C)c2=O)cc1,0,0.5488496,2701 -13903,O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2,0,0.4610789,4186 -13940,O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.24707912,11128 -13965,CCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1,1,0.20828596,13454 -13972,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.21515456,13037 -13981,COc1ccccc1/C=N/Nc1nccnc1Cl,0,0.5457127,2758 -13984,CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.27989492,9509 -14035,CCSc1ccccc1C(=O)N1CCCC1,0,0.17586581,15639 -14041,CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.7235705,843 -14054,Cc1cccc(NC(=S)NCC2CCCO2)c1,0,0.1791262,15402 -14055,O/N=C\c1cccn1-c1ccc(Br)cc1,0,0.3166907,8009 -14060,Cc1ccccc1NC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.24566245,11197 -14067,COc1ccc(C(=S)N2CCNCC2)cc1,0,0.18625253,14918 -14077,COc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.26911786,9973 -14111,COc1ccc(Oc2nnc(C)c3ccccc23)cc1,0,0.383345,6002 -14114,Cc1nnc(SCCC(=O)Nc2ccc(F)cc2)s1,0,0.08114705,22145 -14125,CC(C)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.22915216,12154 -14133,CCSc1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.23813494,11614 -14179,O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.31663287,8011 -14191,CC1Cc2nc(SCC(=O)Nc3nc4ccccc4s3)n(C)c(=O)c2S1,0,0.30821088,8326 -14244,CCC(C)c1ccccc1NC(=O)C1CCCO1,0,0.19022097,14667 -14245,COc1ccccc1OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.12233393,19499 -14275,COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.27541366,9702 -14278,COc1ccc(C2N=C(N)N=C(N)N2c2ccc(C)cc2)cc1,0,0.5177595,3195 -14281,C/C=C/c1ccc(OCCCNC2CCCC2)c(OC)c1,0,0.3986248,5610 -14293,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl,0,0.2203739,12700 -14294,CS(=O)(=O)Nc1ccc(C(=O)NC2CC3CCC2C3)cc1,0,0.140402,18214 -14297,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.08711004,21792 -14304,C=CCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.2807039,9468 -14313,c1ccc(Cc2nc3ccccc3o2)cc1,0,0.3639683,6529 -14357,COC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O,0,0.18153535,15230 -14372,Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1,0,0.51173353,3288 -14385,Cc1nc(CCNC(=O)Cc2ccc(Cl)cc2)cs1,0,0.12258542,19484 -14405,COc1ccc(F)cc1S(=O)(=O)NC1CCCC1,0,0.12523468,19283 -14427,CC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.34864408,6972 -14433,Cc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1,0,0.4422571,4596 -14434,CCOC(=O)c1ccc(CSc2nnc(C)n2N)o1,0,0.10221081,20863 -14443,CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1,0,0.21400167,13106 -14454,Cc1ccc(NC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.34642386,7029 -14473,O=C(NC(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.29108936,9058 -14477,CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1,0,0.5389014,2869 -14504,CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,0,0.34476495,7071 -14525,COc1ccc(N2CC(C(=O)OCC(=O)c3ccccc3)CC2=O)cc1,0,0.11021926,20364 -14556,COc1ccccc1NC(=S)NCc1ccco1,0,0.25912526,10529 -14591,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O,0,0.10307004,20803 -14608,COc1cccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)c1,0,0.4945419,3572 -14622,CCC(CC)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(CC)CC)c2)c1,0,0.1931849,14458 -14653,Cn1c(NC(=O)COc2ccccc2)cc(=O)n(C)c1=O,0,0.110382415,20360 -14655,COC(=O)c1sccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.40789822,5357 -14660,CCOC(=O)c1c(NC=O)sc2c1CCC2,0,0.63129437,1662 -14673,CC(C)CNC(=O)CC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.5383878,2879 -14675,C/C(=N\NS(C)(=O)=O)c1ccc(C)cc1,0,0.22432816,12447 -14676,CC1=CC(C)C2(CO)COC(c3ccccc3O)C1C2C,0,0.44362274,4570 -14682,Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1,0,0.12720545,19133 -14685,COC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,0,0.5380142,2881 -14692,CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.36931542,6377 -14718,CN(C)c1ccc(C(=S)N2CCCCCC2)cc1,0,0.21507557,13041 -14719,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)cc1C,0,0.2789817,9544 -14729,Cc1cc(C)cc(OCC(=O)Nc2ccccc2N2CCCCC2)c1,1,0.57181203,2358 -14749,O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1,0,0.3247568,7728 -14758,Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)c(C)c1,0,0.43676108,4712 -14761,Cc1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,0,0.14628774,17761 -14777,O=C(O)C1CCCCC1C(=O)Nc1ccc(F)cc1F,0,0.14596033,17793 -14792,CCCOC(=O)Nc1nnc(CCC)s1,0,0.18015,15334 -14804,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1,0,0.096708,21213 -14820,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.21892028,12794 -14849,COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1,0,0.23129873,12022 -14864,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(Cl)c(Cl)cc1Cl,0,0.061029293,22959 -14876,COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(C(=O)OC)c1,0,0.2065118,13571 -14903,COc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1,0,0.44033912,4645 -14909,Cc1cc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.26890856,9982 -14929,OC(COc1ccc2c(c1)CCC2)CN1CCN(c2cccc(Cl)c2)CC1,0,0.6195458,1783 -14931,COc1cccc(OCCSc2nc(N)cc(N)n2)c1,0,0.4055506,5410 -14932,COc1ccc(N2CCN(CC(O)COc3ccc4c(c3)CCC4)CC2)cc1,0,0.49017638,3651 -14935,O=C(COc1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O,0,0.23780824,11636 -14946,Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,0,0.2563376,10653 -14990,O=C(CCSCCc1ccccn1)Nc1ccc(Cl)cn1,0,0.13549659,18569 -15004,CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)N(CC)CC,0,0.27794522,9594 -15006,Cc1ccccc1-c1noc(C2CCCCC2)n1,0,0.3044947,8458 -15007,CCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1,0,0.5888684,2155 -15022,COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.7852142,467 -15043,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cccc(Cl)c1,0,0.3681888,6413 -15059,CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)CC(=O)N1,0,0.43284562,4803 -15065,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.27041516,9919 -15074,CCOC(=O)N1CCN(c2c(N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2=O)CC1,0,0.30017307,8654 -15077,CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(C)cc1,0,0.21972711,12739 -15098,COC(=O)C1=NN(C(=O)c2ccccc2)C(C)(O)C1,0,0.20915936,13406 -15103,CCOC(=O)N1CCN(c2c(NCc3ccc(N(C)C)cc3)c(=O)c2=O)CC1,0,0.21927254,12775 -15110,CC(C)N=Cc1c(O)[nH]c2ccccc12,0,0.5510703,2666 -15124,CN(C)C(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.092833646,21459 -15128,CCCC(O)(c1ccc(Cl)cc1)C(CN1CCOCC1)c1ccccc1,0,0.6518567,1433 -15134,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,0,0.21005583,13358 -15155,O=C(CSCc1ccc(F)cc1)NCc1ccco1,0,0.17068739,15982 -15162,O=C(CSCc1ccc(F)cc1)N1CCOCC1,0,0.080771975,22159 -15166,O=C(CN1C(=O)COc2ccccc21)NCc1ccccn1,0,0.09462058,21364 -15176,CCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1,0,0.19117953,14610 -15196,COc1ccc2c(c1)OC1=C(C(=O)CCC1)C2C1=C(O)CCCC1=O,0,0.5804717,2248 -15205,COc1cc(OC)c(C#N)c(S(=O)(=O)Cc2ccccc2)c1,0,0.461678,4179 -15213,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1CCCO1,0,0.111190096,20306 -15214,CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.16632783,16290 -15263,CCCN1Cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1=O,0,0.22551894,12371 -15285,CCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.081976235,22110 -15289,CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1Sc1ccc(C)cc1,0,0.28822467,9159 -15291,CCc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.2885523,9142 -15301,COc1ccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc1OC,0,0.14345977,17982 -15329,COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC,0,0.65185434,1434 -15348,CN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N,0,0.32499224,7720 -15357,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.18262975,15152 -15397,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1,0,0.15472876,17137 -15399,O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.26090202,10430 -15412,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1Cl,0,0.32191032,7823 -15418,CCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.09863542,21081 -15439,COc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)cc1,0,0.70047677,994 -15462,CCOc1cc2[nH]c(=S)n(CCN3CCC(C)CC3)c(=O)c2cc1OCC,0,0.267871,10050 -15465,N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.7020456,985 -15478,CCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.20140167,13894 -15486,O=C(NCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09705199,21197 -15487,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.11785506,19820 -15494,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.3204043,7877 -15495,COc1cccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.116943605,19886 -15511,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.15066996,17442 -15519,CC(C)c1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.45150676,4385 -15529,O=C(O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.19513702,14317 -15538,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.45512512,4303 -15591,CCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(=O)OCC,0,0.28089163,9458 -15609,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.06362573,22879 -15611,C=CCn1c(O)c(N=NC(=S)Nc2ccc(C)cc2)c2ccccc21,0,0.6291448,1679 -15614,Cc1nc2c(C(=O)NCCC(C)C)c[nH]n2c(=O)c1Cl,0,0.19709109,14191 -15625,CCC(C)(C(=O)NC1CCCC1)N(C(C)=O)c1ccc(C)cc1,0,0.1621182,16595 -15632,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc(F)cc1,0,0.14719817,17695 -15652,COc1ccc2cc3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)oc3nc2c1,0,0.76073706,604 -15682,COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC,0,0.14268674,18033 -15684,Cc1ccc(NC(=O)CSCCc2ccccn2)nc1,0,0.11645935,19925 -15709,Cc1cc(C)c(C#N)c(Sc2nnnn2-c2ccccc2)n1,0,0.7829841,479 -15710,Cc1cc(C)c(C#N)c(SCC(=O)NC(C)(C)C)n1,0,0.29975012,8664 -15712,CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2,0,0.3718809,6305 -15730,CCC(C)NC(=O)Cc1cn(C)c2ccccc12,0,0.08504597,21912 -15743,O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCC2(CC1)OCCO2,0,0.6226557,1754 -15773,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1OC,0,0.12524082,19281 -15779,CC1CCCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1,0,0.044758726,23327 -15787,Cc1nc2nc(C)c(CCC(=O)O)c(C)n2n1,0,0.119059004,19741 -15789,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccco4)c(=O)c3c2)c1,0,0.30552912,8417 -15808,Cc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1,0,0.52479166,3075 -15828,CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c2ccccc21,0,0.34154478,7169 -15829,C=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1,0,0.49003837,3655 -15848,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1OC,0,0.17525318,15671 -15856,CC(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,0,0.23783624,11634 -15865,Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.18449542,15014 -15877,CCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nnc(-c2ccc(SC)cc2)n1,0,0.17785947,15489 -15886,COc1cc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.75740236,630 -15896,Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1C,0,0.17239763,15875 -15907,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccccc4)c(C)nc32)cc1,0,0.60073394,1992 -15933,COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.13790885,18413 -16013,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1,0,0.29258862,8973 -16072,CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1,0,0.2529779,10814 -16074,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cccc1C(=O)O,0,0.08584639,21868 -16075,CC1CCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.1410353,18166 -16112,CC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1,0,0.22965796,12119 -16133,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)CC2C)cc1,0,0.24245992,11364 -16139,Cc1oc(-c2cccc(Cl)c2)nc1CSCC(=O)O,0,0.19231546,14516 -16174,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.26203215,10353 -16189,CCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.23740567,11663 -16192,COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1,0,0.41173786,5268 -16209,CC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O,0,0.33851647,7260 -16212,CCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1,0,0.14443415,17892 -16222,CCCCCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.12994717,18925 -16249,COCc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.22417311,12461 -16259,CCC(NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1)C(=O)O,0,0.23516504,11790 -16261,C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.22047162,12691 -16267,CCSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(C)c1,0,0.2552964,10714 -16281,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.1140166,20106 -16312,CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.39477533,5715 -16320,Cc1ccc2nc3c(nc2c1)-c1ccccc1C3=O,0,0.6245496,1732 -16323,CC(=O)c1cccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1,0,0.3322558,7475 -16342,CSc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,1,0.8427387,230 -16354,O=C(Nc1ccccc1)c1ccn[nH]1,0,0.16451967,16426 -16357,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2)CC1,0,0.13810648,18400 -16365,CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1)c1cccc(C)c1,0,0.16526961,16363 -16372,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.44470918,4543 -16376,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1,0,0.41171592,5270 -16389,CCCCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2,0,0.18147103,15236 -16395,Cc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1C,0,0.33951563,7228 -16418,COc1ccccc1OCCCCN1CCN(c2ccccc2OC)CC1,0,0.256996,10632 -16452,CC1(C)NC(=O)N(CCCCOc2ccc(Br)cc2Cl)C1=O,0,0.33344218,7433 -16454,CCc1cccc(OCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.1835937,15077 -16458,O=Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,0,0.36047018,6622 -16472,CCCCSC1=NN1c1nc(N)nc(C)c1CC,0,0.34352812,7114 -16487,O=C(c1ccccc1F)N1CCN(c2ncccn2)CC1,0,0.13742766,18450 -16501,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12,0,0.62342805,1747 -16510,O=S(=O)(NCCc1ccncc1)c1ccc(Br)cc1,0,0.24417709,11279 -16518,CC(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)C)c(O)c2)cc1O,0,0.44664282,4502 -16529,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1,0,0.13991666,18261 -16539,COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.23318212,11894 -16549,COc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)cc1OC,0,0.18612264,14927 -16552,COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.32396194,7758 -16554,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.33757603,7288 -16577,C=CCc1ccc(OCCCOc2ccc(C)cc2OC)c(OC)c1,0,0.61512,1827 -16593,CC(C)NC(=O)CC(c1ccccc1)c1cc(Br)ccc1O,0,0.35564628,6772 -16602,COc1ccc(S(=O)(=O)NC2CCCC2)c(Cl)c1Cl,0,0.24680716,11141 -16609,Nc1nc(N)nc(-c2ccc(Oc3ccccc3)cc2)n1,0,0.68856937,1098 -16616,CCOC(=O)C(C(=O)Nc1ccc(C)cc1)C1CCCCC1,0,0.16581605,16322 -16619,COCCNC(=O)COc1ccccc1C,0,0.11429767,20081 -16623,CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccccc1,0,0.16380163,16478 -16628,CC(C)CC(=O)N/C(N)=N/c1nc2ccccc2s1,0,0.30800414,8329 -16651,CCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1,0,0.15981668,16751 -16668,COc1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.62749815,1695 -16674,CC(=O)c1cccc(NC(=O)CCC2CCCC2)c1,0,0.16582888,16319 -16679,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN2CCOCC2)cc1,0,0.27320394,9810 -16690,NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1,1,0.67284876,1233 -16701,Cc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.35123032,6887 -16705,CSC1=N/C(=C\c2cccc(F)c2)C(=O)S1,0,0.5465537,2748 -16708,COc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,0,0.6228848,1752 -16713,O=S(=O)(NCCn1ccc2ccccc21)c1ccccc1,0,0.39588284,5687 -16743,C/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1,0,0.1668174,16263 -16746,CCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.37402645,6257 -16751,CC(=O)Nc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.12996185,18921 -16753,COc1cc(S(=O)(=O)NC2CCCC2)c(OC)cc1Cl,0,0.136049,18529 -16783,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1OC,0,0.07204303,22560 -16787,O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1N1CCOCC1,0,0.3008655,8626 -16791,CC(C)Oc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)cc1,0,0.40318698,5479 -16800,Cc1ccc(-c2noc(CCCN3C(=O)c4ccccc4C3=O)n2)cc1,0,0.3292066,7571 -16801,CCC(CC)C(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.15443575,17160 -16805,CCOc1ccccc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.43672952,4713 -16812,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.09842537,21092 -16819,Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1,0,0.4314381,4840 -16821,COC(=O)c1cc(NC(=O)CSc2nncn2C)cc(C(=O)OC)c1,0,0.1074626,20558 -16824,COc1ccccc1Nc1ncccc1C(=O)NCc1ccccc1,0,0.2839166,9336 -16861,CCCCN(N=Nc1nonc1OC)c1nonc1OC,0,0.23253322,11937 -16876,COc1cccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)c1,0,0.2353577,11779 -16924,COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1,0,0.19508629,14319 -16961,COC(=O)c1cccc(NC(=O)Cc2ccc(OC)cc2)c1C,0,0.2043404,13711 -16964,Cc1ccc(C)c(OCCOCCN2CC(C)OC(C)C2)c1C,0,0.3367189,7308 -16979,Cc1cccc(OCCCC(=O)NC(C)C)c1,0,0.20695251,13541 -16995,Brc1cccc(OCCn2ccnc2)c1,0,0.23593305,11746 -17022,COc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,0,0.44538438,4534 -17023,CC(C)(C)SCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.121555835,19555 -17053,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC(N)=O,0,0.13064946,18876 -17055,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.14476854,17870 -17085,Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1,0,0.88538486,94 -17089,Clc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.5230149,3103 -17091,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.6212394,1764 -17100,CCOC(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.4669491,4081 -17104,CCC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,0,0.20069869,13929 -17124,COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC,0,0.091904454,21517 -17147,COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1,0,0.6285881,1686 -17149,Cc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1,0,0.73197156,777 -17155,C=CCn1c(SCc2ccccc2)nc(O)cc1=O,0,0.23864597,11589 -17176,CCC1=NC(c2ccc(OC)cc2)N(O)C1(C)C,0,0.24462844,11258 -17181,CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl,0,0.83450204,258 -17192,CCCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1,1,0.75398403,658 -17209,Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NCc2cccnc2)o1,0,0.6949896,1033 -17218,C#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.17347811,15815 -17221,COc1ccc(C(C)=O)cc1CSCCC#N,0,0.16631691,16295 -17224,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1C,0,0.67104566,1247 -17229,COc1ccccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.122738056,19470 -17241,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1,0,0.14075541,18193 -17244,COc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OC)c1OC,0,0.8122793,343 -17268,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O,0,0.42413133,4996 -17280,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.08520772,21901 -17288,COc1cccc(-c2nnc(NC(=O)C(C)C)o2)c1,0,0.17802411,15478 -17292,COc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1,0,0.41248128,5249 -17300,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12,0,0.31556013,8056 -17317,CCCCSc1ccc(NC(=O)c2cccnc2)cc1,0,0.20606788,13599 -17318,CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.16921234,16086 -17328,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCC(CO)C1,0,0.18276544,15143 -17356,COc1ccccc1CCNC(=O)c1cnccn1,0,0.13641511,18512 -17358,O=C(COc1ccccc1Br)N1CCN(c2ccccc2)CC1,0,0.16913544,16096 -17369,Cn1ccs/c1=N\S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.4530173,4346 -17381,COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl,0,0.5320318,2964 -17382,CCN(CC)CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.30299962,8530 -17417,CC(C)Cn1c(Cc2ccccc2)n[nH]c1=S,0,0.1915401,14589 -17425,COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1,0,0.48455197,3746 -17430,O=C(CCCN1C(=O)CCC1=O)Nc1ccccc1F,0,0.07404129,22485 -17449,COC(=O)/C(=C\Nc1ccccc1N)c1ncc(C(F)(F)F)cc1Cl,0,0.60497427,1936 -17451,Clc1ccc2c(NCc3ccco3)ncnc2c1,0,0.5743616,2325 -17453,N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccccc1,0,0.5347561,2938 -17457,Cc1cc2c(C)c(C)c(=O)[nH]c2cc1N,0,0.59327626,2096 -17459,CC1=NN(S(=O)(=O)c2ccc(F)cc2)C(=O)c2ccccc2O1,0,0.48219153,3789 -17469,CC(NC(=O)c1ccccc1F)C(=O)O,0,0.14765438,17661 -17482,CCOC(=O)c1c(C)nc2c(C)cccn12,0,0.29717374,8778 -17513,Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1,0,0.4590717,4226 -17516,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1cccc(Cl)c1,0,0.30541137,8425 -17529,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1,0,0.59498316,2066 -17554,CCOC(=O)C1CCCCN1Cc1ccc(F)cc1,0,0.18044204,15310 -17560,CCc1cccc(CC)c1NC(=O)c1cccc(N)c1,0,0.2253248,12385 -17588,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1,0,0.4413097,4622 -17592,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,0,0.4754706,3912 -17615,Cc1cc(Cl)ccc1NC(=S)Nc1cccnc1,0,0.292617,8971 -17627,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.4211623,5066 -17649,Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.09032046,21618 -17657,CCOC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.08071588,22162 -17673,CC(C)Cn1c(CCCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.42485934,4985 -17677,CCOC(=O)c1sc(NC(=O)c2ccccc2OC)nc1C,0,0.4014873,5516 -17679,CC(C)(C)C(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.64645493,1503 -17695,COC(=O)CC1SC(=O)NC1=Nc1ccc(OC)cc1,0,0.18415612,15031 -17722,CCC(C)c1ccc(NC(=O)c2cccs2)cc1,0,0.30187577,8587 -17754,Cc1ccc(C(=O)N2CCCC2)c(F)c1F,0,0.13537923,18580 -17766,Cc1ccc(C(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1,0,0.6136454,1840 -17787,Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1,0,0.3824086,6022 -17828,CC1(C(=O)O)COC(c2ccc([N+](=O)[O-])cc2)OC1,0,0.17083058,15973 -17832,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.1772716,15525 -17833,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)Cc1ccccc1,0,0.15203941,17342 -17837,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccccc2F)cc1,0,0.16601335,16306 -17839,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NC1CCCCCC1,0,0.12982146,18940 -17842,O=C(Nc1ccccc1)Nc1cccc(Cl)c1,0,0.3567406,6748 -17865,CC(C)CO/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1,0,0.3537303,6831 -17892,CCC(C)(C)NC(=O)Cc1ccc(C)cc1,0,0.18208319,15196 -17895,Cc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)[nH]c2c1,0,0.78675926,456 -17896,CCCCn1nnc(NC(=O)COc2ccc(Cl)c(C)c2)n1,0,0.10284909,20821 -17909,CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1,0,0.2239609,12476 -17921,CC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,0,0.23858276,11591 -17935,COc1ccc(N=Cc2ccc[nH]2)cc1,0,0.2897198,9111 -17944,CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.6033894,1959 -17972,CC(=O)Oc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1,0,0.12077697,19620 -17974,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F,0,0.60545546,1928 -18003,COc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC,0,0.33629724,7321 -18023,CCOc1ccccc1N1Cc2ccccc2C1,0,0.45634487,4280 -18057,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.2171573,12900 -18058,COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.3549449,6796 -18059,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.44517133,4535 -18066,COc1ccc(C2SC[C@@H](C(=O)O)N2C(C)=O)cc1,0,0.16120487,16659 -18095,Cc1ccc(-n2c(-c3c(-c4ccccc4)noc3C)n[nH]c2=S)cc1,0,0.54017764,2847 -18112,CCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.13991746,18260 -18121,CCOC(=O)n1c(SCC(N)=O)nc2ccccc21,0,0.13670586,18495 -18124,CN1C(=S)SC(/[N+]([O-])=C\c2ccc(Cl)cc2)C1(C)C,0,0.3741061,6251 -18131,COc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1,0,0.8616806,157 -18141,CCCC(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.14749666,17674 -18157,COC(=O)/C(C(C)=O)=C(\C=C\C=C\C=C\N(C)C)N(C)C,0,0.43565542,4741 -18197,O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1,0,0.25616843,10662 -18201,COc1ccccc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2,0,0.63093114,1665 -18204,Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.7243516,837 -18205,O=C(O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1,0,0.26967588,9951 -18212,COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20636663,13581 -18213,COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2919714,9014 -18219,CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2,0,0.5458504,2756 -18224,Cc1ccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)o1,0,0.2048231,13681 -18267,C=CCN(Cc1cccc(OC)c1OC)S(=O)(=O)N(C)C,0,0.18594019,14934 -18270,CCCc1nc2sc3c(c2c(=O)n1NC(=O)CCC(=O)O)CCCC3,0,0.27399588,9771 -18271,O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCOCC1,0,0.17618836,15614 -18274,COc1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.32138747,7841 -18303,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.241362,11427 -18308,CC1CCc2c(C(=O)Nc3nccs3)csc2C1,0,0.3353836,7361 -18309,CCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC,0,0.12982254,18939 -18322,COC(=O)Cc1c(C)nc2nc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.29154336,9041 -18414,Nc1ccccc1N1CCOCC1,0,0.18024215,15330 -18423,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12,0,0.75439394,654 -18450,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.63136303,1661 -18452,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1,1,0.9475975,13 -18464,CC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0.38076437,6070 -18487,C[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.15161385,17364 -18488,CCCc1cc(=O)n2[nH]c(-c3ccc(OC)cc3)nc2n1,0,0.41839185,5122 -18491,O=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O,0,0.08118965,22143 -18494,O=c1c2c(nc3nc[nH]n13)CCC2,0,0.1620987,16596 -18504,CCOC(=O)Cn1c(C)cc(=O)c2ccccc21,0,0.18918942,14716 -18541,COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O,0,0.17738666,15522 -18571,COc1ccc(C(C#N)Nc2ccc(C)cc2)cc1,0,0.49039164,3646 -18585,O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.2956978,8842 -18590,CC12CCC(C(=O)Nc3ccccc3)(C/C1=N\O)C2(C)C,0,0.30716252,8363 -18619,CC(C)CCn1c(S(=O)(=O)O)nc2ccccc21,0,0.19310965,14460 -18622,CCCCOC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,0,0.14253227,18047 -18623,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(O)c2)cc1,0,0.16586879,16317 -18660,N#C/C(=N\[O-])c1nc(-c2ccccc2)cs1,0,0.44153807,4615 -18667,COc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC,0,0.65561813,1392 -18677,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.16277586,16552 -18684,COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(F)cc1,0,0.11632633,19932 -18701,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1,0,0.42817956,4912 -18715,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1OC,0,0.35060826,6907 -18746,CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.18814072,14787 -18756,Cc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.34402362,7092 -18770,C=CCCCCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.1342807,18645 -18772,Cc1sc2nc(SCc3ccccc3)n(Cc3ccco3)c(=O)c2c1C,1,0.7566897,635 -18789,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.40547022,5413 -18791,Cn1c2ccc(F)cc2c2ncn(CCCN(CCO)CCO)c(=O)c21,0,0.4121391,5260 -18805,CCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1,0,0.12676203,19166 -18807,COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(OC)c1OC,0,0.81153685,351 -18815,COC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.10064065,20971 -18832,Cc1ccccc1-c1noc(CCC(=O)NCC2CCCO2)n1,0,0.115774654,19971 -18833,COc1ccc(-c2noc(-c3ccccc3C(=O)N3CCOCC3)n2)cc1,0,0.26875752,9988 -18835,COc1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.19566229,14278 -18849,Cc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1,0,0.33311465,7445 -18863,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C)cc1,0,0.28188792,9415 -18872,CCCCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.13443065,18638 -18880,CC1=C(C#N)C(Nc2cc(C)ccn2)(C(F)(F)F)C(=O)N1,0,0.4803179,3825 -18894,COc1ccccc1N1C(=O)CCC1(C#N)c1ccc(Br)cc1,0,0.34543845,7054 -18923,CCCOc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1,0,0.41266719,5241 -18930,CCN(CC)C(=O)CC1(c2ccccc2OC)CCOC(C(C)C)C1,0,0.22329976,12510 -18939,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(O)c(Cc2ccccc2)c1=O,0,0.36248133,6565 -18941,CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2)c1=O,0,0.2816416,9428 -18949,CCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C,0,0.1256774,19249 -18990,O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12,1,0.80618095,372 -19029,CCOc1ccc(CN(CCCl)CCCl)cc1C(=O)OC,0,0.51046705,3301 -19040,CCOC(=O)CCP(=O)(O)C(O)c1ccccc1,0,0.16733886,16222 -19056,COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1,0,0.4585637,4232 -19069,COc1ccccc1NC(=O)c1nn(C)cc1Br,0,0.23334819,11886 -19074,CC(=O)Nc1nonc1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.3626879,6556 -19156,CC(C)Sc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.1949934,14325 -19179,CCOC(=O)C(NCc1ccccc1OC)(NC(=O)c1ccccc1)C(F)(F)F,0,0.30728075,8357 -19189,Cc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.45999214,4207 -19218,Cc1ccc(Cn2c(S(=O)(=O)O)nc3ccccc32)cc1,0,0.32294232,7793 -19258,COc1ccccc1C(=O)Nc1cc2cc(Cl)ccc2oc1=O,0,0.6250225,1724 -19260,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CC(C)OC(C)C1,0,0.2642686,10236 -19266,COc1ccccc1C=NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.57176495,2360 -19285,CN(C)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.30302507,8527 -19293,CC(=O)OC1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2NC1=O,0,0.5694766,2398 -19304,CCc1nc(N[C@@H](CC(C)C)C(=O)O)c2oc3ccccc3c2n1,0,0.5511187,2665 -19310,CCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O,0,0.47990084,3832 -19314,CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccn1,0,0.25071824,10945 -19326,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3C1CC2,0,0.53647214,2913 -19356,CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.21805778,12844 -19361,N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N,0,0.77988553,508 -19375,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Br)c3N2)cc1,0,0.12267263,19477 -19383,Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1,0,0.55025864,2679 -19387,FC(F)(F)C1=CC(c2ccc(Cl)cc2)=NCCN1,0,0.49899885,3493 -19445,CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.0867662,21807 -19449,CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)NC)n(-c2ccccc2)c1=O,0,0.5643117,2478 -19474,CC(C)=C1SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O,0,0.3741096,6250 -19503,Cc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C,0,0.6334777,1635 -19505,Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1,0,0.24158578,11409 -19521,CC(C)C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.31006905,8266 -19561,Cc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1,0,0.8021905,390 -19587,CC(C)CCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,1,0.7064911,947 -19589,CCCc1nc2oc3c(OC)ncnc3c2c2c1COC(C)(C)C2,0,0.46178496,4176 -19592,Cc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1,1,0.19433662,14378 -19598,Oc1ccc2oc3c(c2c1)CCCC3,0,0.40778515,5362 -19607,COc1ccc2nc(NC(=S)N(C)C)sc2c1,0,0.43333247,4790 -19614,Cc1cccc(-c2noc(CCCC(=O)N3CCOCC3)n2)c1,0,0.06824253,22705 -19623,Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,0,0.25433588,10746 -19668,CCN(CC)c1nc2c(s1)C(=O)NCCC2,0,0.19379434,14414 -19702,CCc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.18616907,14923 -19743,COc1ccccc1-n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.67324185,1231 -19747,CCOC(=O)CCP(=O)(O)C(O)(c1ccccc1)c1ccccc1,0,0.26278907,10310 -19751,CC1=NN(c2nc(C)cc(C)n2)C(=O)C1CCC(C)C,0,0.29749158,8763 -19755,Cc1occc1-c1nnc(SCC(=O)N(C)C)o1,0,0.104894616,20702 -19759,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.37753484,6160 -19781,COC(=O)[C@@H](NC(=O)Nc1cccc(OC)c1)C(C)C,0,0.15654933,17011 -19818,COCCNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.08756071,21766 -19844,COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.8485142,213 -19856,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3ccccn3c2=O)cc1,0,0.41871855,5111 -19857,Cc1[nH]nc2c1C(c1ccc(-c3ccccc3)o1)C(C#N)=C(N)O2,0,0.80051744,399 -19871,COC(=O)C(N)Cc1ccc(O)c(O)c1,0,0.1562214,17046 -19873,O=C(N/C(=C\c1cccs1)C(=O)N1CCCCCC1)c1ccccc1,0,0.18615422,14924 -19890,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C,0,0.25856036,10557 -19900,O=C(CSc1nc2ccccc2s1)Nc1nccs1,0,0.36361897,6539 -19908,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CC(C)=O)CC2)cc1,0,0.122711554,19475 -19917,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.45527273,4301 -19947,Cc1ccc(C(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)C2(C)C)cc1,0,0.50557756,3370 -19954,Cc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1,0,0.53391564,2942 -19959,COc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCOCC3)cnc12,0,0.2944366,8894 -19967,Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1,0,0.36065432,6614 -19974,CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.24977234,10991 -19983,COc1ccccc1/C=N/NC1=NCCCCC1,0,0.29678547,8794 -19990,Clc1ccc(SCc2cn3cccnc3n2)cc1,0,0.30647877,8384 -19997,COc1cccc(CNCCNC(=O)c2nonc2N)c1,0,0.1691685,16090 -20024,CC1=C(C#N)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N1,0,0.27355716,9798 -20025,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,0,0.2288343,12167 -20055,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1,0,0.27061772,9910 -20065,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,1,0.5071108,3347 -20073,O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccccc1,0,0.40994713,5305 -20088,CCCCNS(=O)(=O)C1CCS(=O)(=O)C1,0,0.0757309,22410 -20092,O=C(O)CCCCCNC(=O)Nc1ccc2c(c1)OCCO2,0,0.07597306,22393 -20098,O=C(O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.26637733,10119 -20106,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3,0,0.83301634,260 -20118,COc1ccc(C(=O)NCCN2CCCC2)cc1OC,0,0.08451732,21946 -20136,CCOC(=O)c1c(NCC(C)C)c2ccccc2[nH]c1=O,0,0.3388143,7250 -20137,CC(C)Cc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.068481095,22699 -20146,CC(C)CNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,1,0.9405227,19 -20151,COc1cccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c1,0,0.6487488,1471 -20165,C=CCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21,0,0.74714494,699 -20171,C=CCN1C(=NC(=O)CCC)SC2CS(=O)(=O)CC21,0,0.31136113,8217 -20172,COc1ccc(C(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.13331428,18700 -20190,C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.21712764,12903 -20200,Cc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.22932641,12141 -20218,C=CCn1c(O)c(C(C)=NCCC2=CCCCC2)c(=O)[nH]c1=O,0,0.12717734,19135 -20223,CCN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O,0,0.13795014,18412 -20227,COC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1,0,0.31166366,8199 -20231,COc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1,0,0.5433254,2794 -20254,CCc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.12686981,19156 -20258,COC(=O)c1ccc(OCC(=O)c2ccccc2OC)cc1,0,0.22119698,12647 -20274,CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12,0,0.84199613,232 -20293,CCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1,0,0.43326193,4793 -20305,CCS(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.16911514,16098 -20324,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2C)s1,0,0.17934217,15391 -20327,CN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.19767179,14147 -20364,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccccc3c2C)c1C,0,0.45555574,4294 -20369,CCCc1nc2ccccc2[nH]1,0,0.24722998,11124 -20378,COc1cc2c(cc1NC(=O)c1cccnc1)oc1ccccc12,0,0.6858941,1123 -20381,O=S(=O)(Nc1ccncc1Cl)c1ccccc1,0,0.24055767,11474 -20384,CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.19886672,14067 -20393,CCOC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O,0,0.14437017,17900 -20399,CN(CC(=O)OCC(=O)NC(=O)c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.09417114,21392 -20409,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.08480277,21932 -20433,Cc1ccc(C)c(C2=CSC3=NS(=O)(=O)CCN23)c1,0,0.3290088,7580 -20453,CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1,0,0.14914294,17536 -20454,CC(Cc1cccs1)NC(=O)Nc1ccc(F)cc1,0,0.2053477,13647 -20458,CCN1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1,0,0.32744366,7633 -20478,Cc1ccccc1NC(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.32695657,7643 -20528,CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.10403505,20755 -20561,O=C1CCC(C(=O)OCc2c(Cl)cccc2Cl)N1,0,0.16363253,16494 -20579,Cc1cc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)cc1,0,0.5499336,2689 -20660,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1OC,1,0.8115465,350 -20682,Cc1cccc(C)c1OCCn1nc(C(=O)O)c2ccccc2c1=O,0,0.12172487,19543 -20692,CCCCn1ccnc1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.14403272,17927 -20698,CCOc1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O,0,0.18562634,14949 -20726,CCN(CC)CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.29992747,8659 -20728,CCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1,0,0.5074201,3343 -20742,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)c1C,0,0.13067493,18871 -20743,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.33110863,7521 -20749,O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)NC1CCCC1,0,0.12771998,19101 -20751,Cc1ccc(C(=O)Nc2ccc(-n3ccnc3P(=O)([O-])c3ccccc3)cc2)cc1,0,0.31256422,8155 -20763,COc1ccc(-n2cnnc2SCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1,0,0.5785082,2273 -20767,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.1181935,19797 -20768,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.106519334,20611 -20777,Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(F)(F)F)c12,0,0.58371925,2220 -20792,CCN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,0,0.060063142,22994 -20799,CC(NC(=O)Cn1c(NCCO)nc2ccccc21)c1ccccc1,0,0.27955604,9520 -20811,O=C(COC(=O)c1ccncc1)Nc1cccc(Cl)c1,0,0.14291215,18020 -20817,Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1,0,0.20160724,13883 -20821,COc1ccc2c(C)cc(N3CCOCC3)nc2c1,0,0.3671005,6442 -20851,COCCNC(=O)COc1ccc(Oc2ccccc2)cc1,0,0.18101826,15278 -20886,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3C)ccc21,0,0.09969552,21024 -20891,COc1ccccc1C(=O)CSc1n[nH]c(N)n1,0,0.16176935,16620 -20900,CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.5032569,3413 -20901,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1C#N,0,0.22995713,12104 -20911,COc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.5611463,2526 -20913,COc1ccc(CC(=O)Nc2nc3ccc(F)cc3s2)cc1S(=O)(=O)N1CCOCC1,0,0.32494038,7721 -20923,O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21,0,0.4235194,5010 -20929,Cc1cc(Cl)ccc1OCc1n[nH]c(=S)n1C1CCCCC1,1,0.42370623,5006 -20966,CNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.14418723,17918 -20971,CC(C)NC(=O)COc1ncnc2sccc12,0,0.16513132,16382 -20978,COc1ccc(/C=C/C(=O)NNc2c(F)c(F)cc(F)c2F)cc1OC,0,0.3915761,5789 -20985,CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.21407971,13101 -20992,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OCO3)CC2,0,0.46009052,4205 -20993,COc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1,0,0.09349644,21429 -20999,O=C(CCNC(=O)c1ccco1)NCc1ccccc1,0,0.09399314,21405 -21019,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2OCC)cc1OCC,0,0.16287397,16548 -21067,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2Cl)c1,0,0.2953025,8861 -21088,CCOC(=O)C1=C(C)NC(SCC(=O)O)=C(C#N)C1c1ccco1,0,0.35470295,6803 -21090,COc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.26527897,10181 -21110,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2oc3ccccc3c2COC)c1C,0,0.65063125,1447 -21123,COc1ccccc1-n1cnnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.27767575,9602 -21133,Cc1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1,0,0.13909301,18328 -21135,Cc1sc2ncnc(N(C)Cc3cccs3)c2c1C,0,0.62452,1733 -21136,CCOc1ccc2nc(SCC(=O)N(C)C)[nH]c2c1,0,0.18770012,14817 -21162,COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)nc2)C(C)C)cc1,0,0.14157155,18125 -21163,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CC)cc3)nnc12,0,0.21790256,12853 -21165,Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2N)no1,0,0.120454095,19645 -21191,COC(=O)Cc1csc(N)[nH+]1,0,0.219611,12751 -21221,Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1,0,0.5509898,2667 -21224,COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.08768026,21760 -21236,Cc1nn(CCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-],0,0.20274357,13801 -21256,Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.18928775,14707 -21268,Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1,0,0.29024625,9092 -21275,O=C(O)CCCN=CC1=C(O)CNC1=O,0,0.16192314,16609 -21311,COCCNC(=O)COc1ncnc2ccc(Br)cc12,0,0.21705532,12907 -21345,CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1C,0,0.42132887,5065 -21366,Cc1cc(=S)[nH]c2c(C)cccc12,0,0.3947201,5717 -21377,Clc1cccc(Cl)c1NC1=NCCC1,0,0.28898332,9132 -21387,COc1cc(OC)c(OC)cc1/C=C1/C(=O)N=C(N)N1C,0,0.44785762,4483 -21391,O=C(OC1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.58573276,2199 -21393,C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)C2CC=CCC2C1=O,0,0.26165634,10375 -21410,CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.44359478,4571 -21412,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1,0,0.08533855,21894 -21420,O=S(=O)(c1ccc(Cl)cc1)n1nnc2ccccc21,0,0.3779526,6150 -21433,CSc1nncn1/N=C/c1ccc2c(c1)OCO2,0,0.20987739,13369 -21468,O=C(COc1ccccc1)NCc1cccs1,0,0.17761658,15505 -21478,CC(=O)NCCC(=O)Nc1ccc(F)cc1C,0,0.06683675,22759 -21486,COc1ccc(CNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC,0,0.25406638,10759 -21491,COCCn1c(C)cc(C2=NNC(=Nc3ccc(F)cc3)SC2)c1C,0,0.6380474,1578 -21497,CCCC(C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.3123463,8165 -21513,C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C,0,0.6539801,1410 -21522,COc1ccc(-c2nnc(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1,0,0.111439176,20287 -21563,O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccc(Cl)cc1,0,0.08834569,21728 -21572,COc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.10692389,20589 -21576,O=C(Nc1cccnc1)c1ccccc1O,0,0.18377018,15067 -21588,Cc1cnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,0,0.5797689,2262 -21623,CN(C(=O)CSc1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,0,0.11908308,19740 -21625,C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O,0,0.49299896,3604 -21642,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.18304013,15126 -21698,CC(C)(C)NC(=O)c1nc2ccccc2s1,0,0.20633385,13583 -21702,CNc1nc2ccccc2n1/N=C/c1cccc(OC)c1OC,0,0.5321119,2962 -21706,COc1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1OC,0,0.26808405,10033 -21723,O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2)o1,0,0.49052447,3644 -21751,Cc1ccc2nc(SCc3nnc(-c4ccccc4)o3)[nH]c2c1,0,0.48663804,3716 -21765,Cc1nc(-c2coc3c(CN(C)C)c(O)ccc3c2=O)cs1,0,0.37297925,6284 -21791,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.08029978,22186 -21795,CCN(CC)CCCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.74540055,708 -21837,CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)nc1,0,0.3494499,6944 -21851,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)sc(CC)c1C,0,0.5610618,2528 -21882,COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C(C)C)CC2,0,0.3843598,5976 -21889,CCn1c(SCC(=O)NC(C)C)nnc1-c1cccs1,0,0.17521083,15678 -21895,CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,0,0.14064915,18202 -21925,CCCNC(=O)Nc1nccs1,0,0.23558398,11764 -21954,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2096334,13379 -21983,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.34179842,7157 -21997,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(N)=O)n2CCc2ccccc2)c1,0,0.070189185,22640 -22007,CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.51380146,3254 -22020,Cc1nn(C)c2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.52673054,3046 -22031,CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1,1,0.41894555,5106 -22035,CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1OC,0,0.45584968,4291 -22052,O=C(Nc1nc2ccc(F)cc2s1)C1CCCO1,0,0.43465164,4767 -22055,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.08250641,22070 -22080,Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1C,0,0.4531233,4344 -22083,CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1,0,0.49284458,3608 -22096,CC1(c2ccccc2)CC2CC(c3ccccc3)N1O2,0,0.442739,4591 -22120,c1ccc(Nc2ccccn2)cc1,0,0.26939428,9963 -22156,COc1cc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc(OC)c1OC,0,0.24039936,11486 -22164,COCCCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08871199,21709 -22197,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1,1,0.29708302,8783 -22217,COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)O,0,0.17428389,15756 -22250,CCCOc1ccc(C(C)=O)cc1CC(C(N)=O)C(N)=O,0,0.15493184,17124 -22255,Brc1cccc(CN2CCCCCCC2)c1,0,0.22840022,12205 -22275,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.11927134,19728 -22282,Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1,0,0.14772053,17655 -22283,O=C(Nc1ccon1)c1cc2ccccc2oc1=O,0,0.30727577,8358 -22298,NC(=O)CC(NC(=S)NCc1ccccc1)C(=O)O,0,0.11436797,20070 -22317,COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,1,0.55214614,2655 -22322,COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O,0,0.39711207,5647 -22327,Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1,0,0.7516447,672 -22330,O=C(Nc1cccc(O)c1)c1cnn2cccnc12,0,0.2111035,13289 -22346,Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1,0,0.80550396,376 -22347,O=C(NCCc1ccccc1)c1nc2ncccn2n1,0,0.14873908,17567 -22374,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.22310004,12527 -22408,CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O,0,0.11699026,19881 -22472,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1,0,0.14097488,18170 -22474,C#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.15882269,16817 -22478,COc1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.530047,2994 -22486,C=C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.23877372,11577 -22521,COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1,0,0.6762544,1207 -22556,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)O)cc2)cc1,0,0.15637693,17030 -22575,COc1ccc(/C=C/C(=O)O)cc1OC,0,0.15272819,17286 -22581,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.081340544,22140 -22592,Cc1cc(Nc2ccccc2)n(-c2cccc(Cl)c2)n1,0,0.587548,2179 -22619,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.17770056,15500 -22641,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.14185429,18101 -22661,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCCO1,0,0.301342,8604 -22677,O=C(CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F,0,0.22699988,12280 -22690,CCOc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)[nH]c2c1,0,0.3509163,6897 -22696,CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O,0,0.30215293,8576 -22728,CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1,0,0.943864,15 -22729,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(O)cc1,0,0.1449351,17858 -22737,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)CC,0,0.17335361,15824 -22754,CSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.14769818,17656 -22767,Cc1nc(N2CCCCC2)c2ccsc2n1,0,0.36473376,6512 -22791,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCCCn1ccnc1,0,0.09086198,21586 -22796,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.069186434,22673 -22848,COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCC(C)C2C)cc1,0,0.379319,6110 -22856,CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl,0,0.10272438,20829 -22860,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,0,0.58713883,2187 -22883,Cc1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.06530963,22820 -22900,CC(C)CCNC(=O)c1ccc2nc[nH]c2c1,0,0.12416698,19358 -22912,Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)o2)c(=O)n(C)c1=O,0,0.14985849,17494 -22954,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.21264227,13193 -22962,CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.31142703,8212 -22984,Nn1cnc2sc3c(c2c1=O)CCC3,0,0.38889217,5857 -22992,CC(C)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.15761761,16927 -23008,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C,0,0.23039128,12077 -23010,CC(C)c1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1,0,0.54274076,2808 -23013,Cc1ccc2nc(SCC(=O)c3cc(C)n(C)c3C)[nH]c2c1,0,0.6255727,1713 -23052,Cc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1C,0,0.3613753,6596 -23100,Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2s1,0,0.14778405,17651 -23146,O=C(NOC(=O)c1ccccc1Cl)c1cccs1,0,0.22741242,12263 -23159,CC(NC(=O)COC(=O)c1ccco1)c1ccccc1,0,0.1296725,18950 -23228,Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1C,0,0.5580354,2576 -23250,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3055245,8418 -23254,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1cccc(O)c1,0,0.3740923,6254 -23255,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.40771103,5363 -23257,CCCSc1nsc(N)n1,0,0.24034616,11490 -23260,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCO2,0,0.24780259,11096 -23261,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ncccn1,0,0.22842427,12204 -23265,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,0,0.06832803,22702 -23268,COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1,0,0.570339,2386 -23279,COCC(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.59434104,2078 -23294,O=C(ONC1=NCCCCC1)c1ccc(Cl)cc1,0,0.1907703,14630 -23302,CNC(=O)COc1ncnc2sccc12,0,0.12983257,18937 -23307,CCc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0,0.316619,8013 -23318,O=C1NC2(CCCc3ccccc32)C(=O)N1CCOc1ccc(Br)cc1,0,0.3914186,5794 -23340,COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1,0,0.24751642,11110 -23355,COc1ccc(CCNC(=O)CSc2ncn[nH]2)cc1,0,0.115741104,19972 -23367,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.21367681,13124 -23384,COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)cc(OC)c1OC,0,0.15928334,16788 -23423,CNC(=O)NC(=O)C(C)OC(=O)c1c(C)noc1C,0,0.17434639,15747 -23424,Oc1ccccc1N1CCN(c2ncccn2)CC1,0,0.29064098,9075 -23450,Cc1ccc(/C=N/NC(=S)NC(C)C)o1,0,0.366883,6447 -23452,Cc1ccc(C)n1-c1sc2c(c1C#N)CCC(C)C2,0,0.65043885,1450 -23533,COc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.47969133,3837 -23534,COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1,0,0.16120487,16660 -23536,Cc1ccc(CC2S/C(=N/c3ccccn3)NC2=O)cc1,0,0.4463586,4513 -23539,Cc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)n1,0,0.1697869,16052 -23541,Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.20462914,13695 -23546,OCC(O)C(O)C(O)C(O)C1NCCS1,0,0.30701125,8369 -23555,Cc1occc1C(=O)Nc1cccc(C(=O)O)c1,0,0.10785512,20521 -23573,COc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.2506517,10948 -23574,CCC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.14885408,17558 -23581,CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12,0,0.2327607,11924 -23588,O=C(O)CSc1nc2ccccc2c(=O)[nH]1,0,0.13807793,18404 -23597,O=C(Nc1ccc(N2CCCC(O)C2)cc1)c1snc2c(=O)[nH]cnc12,0,0.31111765,8229 -23600,CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.13202453,18779 -23610,Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C,0,0.15304528,17263 -23611,CCOC(=O)N1CCN(c2ccccc2O)CC1,0,0.19245529,14506 -23629,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)oc2C)c1,0,0.113065206,20174 -23633,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OCC)cc1,0,0.07175196,22576 -23641,CCCNC(=O)CN1C(=O)NC2(CCCc3cc(OC)ccc32)C1=O,0,0.098933324,21065 -23644,CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1,1,0.6670184,1280 -23652,Cc1cccc(Oc2ccccc2N)c1,0,0.42527324,4973 -23668,COCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccccc21,0,0.13759583,18437 -23669,O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1,0,0.46189612,4173 -23671,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1,0,0.53206235,2963 -23702,CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.129671,18951 -23757,CCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.17424458,15759 -23773,Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.20653896,13568 -23783,O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1,0,0.30033773,8647 -23828,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl,1,0.75044006,679 -23830,CCc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1,0,0.1553482,17099 -23839,COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c(C)[nH]c3ccccc23)cc1,1,0.84496635,221 -23859,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20146903,13891 -23872,CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1,0,0.32884577,7584 -23899,COc1ccc(Cl)cc1NC(=O)CN(C)C1CCCCC1,0,0.1186393,19772 -23922,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1,0,0.26806074,10034 -23940,COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1OC,0,0.19781013,14138 -23970,O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1,0,0.07082044,22615 -23973,CCC(CC)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.10341749,20786 -23975,O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc(O)cc2o1,0,0.26042473,10457 -23976,COc1ccc(N2C(=O)CC(Nc3ccc(C)cc3)C2=O)cc1,0,0.37075272,6336 -23998,CC(=O)/C=C1\SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.26852137,10005 -23999,NC(=O)NCCC1=CCCCC1,0,0.12097422,19600 -24005,Cc1ccccc1NC(=O)C(C)O/N=C/c1cccc([N+](=O)[O-])c1,0,0.38372105,5992 -24021,CCN(c1ccc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)C(C)C,0,0.14629693,17760 -24035,CCOc1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.20221406,13839 -24042,Cc1sc2ncnc(SCC(=O)NC3CC3)c2c1C,0,0.32326353,7783 -24046,CN(CC(=O)Nc1ccc(F)c(F)c1F)C1CCCCC1,0,0.09828906,21103 -24084,CC(=O)Nc1cccc(OCC(=O)NC(C)C(C)C)c1,0,0.13511811,18595 -24107,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl,0,0.32898456,7582 -24126,CCC(CC)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.06657665,22768 -24127,CCOC(=O)NC1(NCC(C)C)Oc2ccccc2O1,0,0.26609835,10132 -24136,COc1ccc(NCCC#N)cc1,0,0.26119897,10410 -24139,O=C(O)CCNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,0,0.25996658,10476 -24144,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1,0,0.2410677,11445 -24167,COc1ccc(N2C(=O)CC(Nc3cccc(C(C)=O)c3)C2=O)cc1OC,0,0.19177361,14568 -24170,O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1OC(F)F,0,0.12911011,18994 -24171,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.2019508,13855 -24178,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccc(C(F)(F)F)cc1,0,0.21699871,12913 -24185,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.09911029,21058 -24199,O=S(=O)(c1ccc(Cl)s1)N1CCCc2cccc(O)c21,0,0.6020575,1977 -24206,CC(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.20492733,13676 -24212,CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.10141085,20912 -24227,Cc1cc(Br)ccc1NC(=O)CN1C(=O)CCC1=O,0,0.11364403,20130 -24231,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.22929151,12145 -24254,Cc1ccnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.100822106,20956 -24274,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1871939,14847 -24276,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2,0,0.60007155,2003 -24313,Cc1ccccc1OCC(=O)NC1=NCCS1,0,0.15415633,17187 -24318,O=C(O)CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.14439207,17895 -24348,Fc1ccc(NC(=S)N/N=C/c2cccc(Br)c2)c(F)c1,0,0.68815905,1103 -24363,CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.34948674,6940 -24378,O=C(COC(=O)CCc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.10993853,20383 -24439,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1,0,0.21095744,13300 -24456,CC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,0,0.395947,5685 -24464,COc1ccc(CC(=O)NC2=NCCS2)cc1,0,0.15667294,16998 -24486,COc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.10764635,20544 -24520,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1,0,0.75774336,626 -24553,Cc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.15711229,16968 -24556,Cn1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.11963302,19700 -24565,Cc1cccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1C,0,0.29799476,8750 -24571,CCN(CC)CCNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2661839,10126 -24573,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)c1,0,0.17032012,16012 -24583,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(C)cc3)cc2)c1,0,0.38000986,6093 -24586,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1,0,0.5414773,2828 -24596,COC(=O)C1=C(C)NC2=C(C1c1ccc(O)cc1)S(=O)(=O)c1ccccc12,0,0.5740795,2332 -24616,COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1,0,0.4503798,4416 -24619,O=[N+]([O-])c1ccc(Sc2ccccc2Cl)nc1,0,0.4027939,5494 -24635,N#C/C(=C(/O)CN1CCCCC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.58656573,2192 -24647,CN(CCO)Cc1csc2ccc(Br)cc12,0,0.31799942,7959 -24652,COc1ccc2c(c1)SCCC2=O,0,0.3576266,6717 -24672,CCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.6141734,1835 -24678,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br,0,0.65257615,1422 -24736,O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,0,0.4526402,4357 -24748,COc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1,0,0.18696104,14863 -24755,COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1,0,0.71147555,915 -24759,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)c1C#N,0,0.31578088,8047 -24764,CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C,0,0.74449694,716 -24775,COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C)on3)s2)cc1,0,0.25541326,10708 -24778,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.118139096,19803 -24784,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C)c2)CC1,0,0.23172674,11996 -24812,CC(C)CC(=O)NC(=S)Nc1ccccn1,0,0.13730012,18460 -24816,COC(=O)C(NNc1ccccc1)(NC(=O)c1cccc(F)c1)C(F)(F)F,0,0.3202198,7883 -24831,COc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1,0,0.70614946,952 -24832,Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.52346873,3098 -24841,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1,0,0.23958158,11533 -24852,CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(=O)OC)c2c1N,0,0.6389959,1569 -24871,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1,0,0.21675591,12928 -24906,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(O)cc3)n2)CCc2ccccc21,0,0.44370365,4564 -24933,O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1,0,0.76021105,609 -24947,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.299134,8697 -24955,CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccccc1Cl,0,0.14225243,18071 -24958,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.21108629,13293 -24964,O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.4524095,4368 -24966,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1,0,0.12713954,19140 -24968,CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(Br)cc1,0,0.30618602,8391 -24984,CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1,1,0.92773265,27 -25005,Cc1nn(C)c(C)c1/C=C1/SC(=S)NC1=O,0,0.5245063,3079 -25015,Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3)c2C)S(C)(=O)=O)c(C)c1,0,0.33516994,7372 -25021,O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1,0,0.2936271,8928 -25041,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1,0,0.23426448,11833 -25048,CC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C,0,0.41351148,5222 -25058,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.6821414,1151 -25064,CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.6566219,1388 -25078,CCCc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.44291088,4589 -25095,C=CCNC(=S)NNC(=O)c1csc(C)c1CC,0,0.20367712,13742 -25104,Cc1cccc(-n2c(-c3csc(C)c3)n[nH]c2=S)c1,0,0.48700592,3710 -25111,Cc1nn(C(C)C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.34168023,7165 -25124,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1,0,0.33388942,7410 -25130,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1,0,0.39701796,5654 -25137,CCc1c(C(=O)NNC(=S)NCC(C)C)csc1C,0,0.22152877,12629 -25149,Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1,0,0.7345731,766 -25157,Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OC(C)C)c1-c1ccccc1,0,0.829858,275 -25165,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1OC,0,0.4143459,5209 -25173,O=C(O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2177943,12861 -25177,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1,0,0.3149811,8073 -25193,COc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O,0,0.563838,2485 -25195,CCc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N1CCC1=O,0,0.10772005,20536 -25222,Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1,0,0.72285485,849 -25236,CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(CC(C)=O)c(Br)c(OC)c(O)c12,0,0.43158597,4836 -25260,Cc1ccc(SC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.09757297,21161 -25277,COc1ccc(C=O)cc1COc1ccc(F)cc1F,0,0.6183891,1793 -25298,Cc1c(Cl)cccc1NC(=O)c1cccc(OC(F)F)c1,0,0.35022706,6921 -25310,Cc1cccc(-n2c(C)n[nH]c2=S)c1C,0,0.2884542,9150 -25336,Cc1ccc(CSCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1,0,0.19853413,14087 -25337,CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.1965695,14223 -25340,CCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.54201555,2818 -25387,CCN(CC)c1nc(C)nc2c1cnn2CCc1ccccc1,0,0.51609904,3223 -25427,CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.22098298,12659 -25446,COc1ccccc1OCC(=O)Nc1ccc(CSc2ccccc2)cc1C,0,0.55937845,2550 -25454,CC(NCc1ccc(Cl)c(Cl)c1)C(O)c1ccccc1,0,0.53318405,2950 -25478,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.4770361,3881 -25519,O=c1c2ccccc2sn1-c1ccccc1,1,0.3964707,5673 -25539,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(Cl)cc1,0,0.7233029,847 -25547,CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21,0,0.4382348,4688 -25552,COc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)nc1,0,0.7673443,569 -25563,Cc1ccnc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.9258746,28 -25597,COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.47247177,3967 -25617,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,1,0.8523223,196 -25618,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.8398488,237 -25626,CCn1cc(Br)c(C(=O)NN)n1,0,0.2492109,11027 -25639,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.6359607,1602 -25649,O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccc(F)cc1,0,0.24815007,11079 -25708,Cc1ccccc1C(O)c1ccncc1,0,0.27847245,9568 -25712,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(C)cc1,0,0.60648435,1922 -25745,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.11460488,20044 -25786,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.55750453,2586 -25816,COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(C)cc1,0,0.49251193,3613 -25822,Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.2216104,12623 -25823,CCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12,0,0.5656269,2453 -25839,Cc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.30110228,8619 -25861,CCC(SC1=N/C(=C/c2ccccc2OC)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1,0,0.59504145,2064 -25913,COC(=O)C(NNc1ccccc1)(NC(=O)c1ccccc1F)C(F)(F)F,0,0.36557385,6496 -25932,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccccc1,0,0.5003114,3471 -25937,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C\c1ccco1,0,0.4397939,4652 -25954,Cc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1,0,0.24968699,10996 -25964,CC(C)(C)N(NC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccccc1,0,0.44582996,4524 -25967,CC1(C)S/C(=N/N=C/c2cccs2)NC1=O,0,0.25237173,10848 -25986,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccc3F)nc2n1,0,0.20037067,13956 -25988,Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1,0,0.28405046,9330 -26001,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1,0,0.7303137,790 -26002,O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.43505,4754 -26004,CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1,0,0.27891642,9547 -26041,Cc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-],0,0.28108647,9450 -26052,CCn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2)c1C,0,0.30271965,8546 -26073,COc1cc(OC)cc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)c1,1,0.77673584,520 -26094,CC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.19179007,14567 -26105,COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.54527587,2767 -26106,Cc1ccc([N+](=O)[O-])cc1-c1ccc2cccc(C)c2n1,0,0.84412366,224 -26109,Cc1ccc(C2CC2C(=O)NN)cc1,0,0.2207951,12669 -26112,NC(=O)C1c2ccccc2CSc2ccccc21,0,0.2917786,9027 -26115,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,0,0.19490878,14331 -26119,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.11080731,20333 -26126,Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)cc1,0,0.16345216,16501 -26142,Cc1cc(C(=O)NNC(=S)NCC(C)C)no1,0,0.16883765,16115 -26143,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc1COC(C)=O,0,0.81332445,338 -26146,COc1ccc(/C=N/N(C(C)=O)c2nc(-c3ccc(C)cc3)cs2)cc1,0,0.8018229,393 -26162,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1,0,0.70022637,996 -26190,CCCN1C(=O)/C(=C/c2ccc(C)o2)SC1=Nc1ccc(OC)cc1,1,0.81808054,320 -26191,CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.21150203,13270 -26203,Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2,0,0.296467,8807 -26304,Cn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21,0,0.56223434,2503 -26306,O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O,0,0.18184422,15209 -26311,C=CCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.23644924,11714 -26321,CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1,0,0.2954911,8850 -26330,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.22783707,12237 -26335,CCOC(=O)CN(C(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1)c1ccccc1,0,0.17398661,15779 -26336,CCOCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,0,0.28038228,9485 -26347,Cc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,0,0.27978352,9512 -26399,O=C(NCCNCc1ccc(F)cc1)c1ccco1,0,0.20828609,13453 -26402,Cc1oc(CC(C)C)c(CN)c1C(=O)O,0,0.14080548,18185 -26452,CCOC(=O)CNC(=O)c1sc(NC(=O)c2cccc(F)c2)nc1C,0,0.22979319,12110 -26472,COc1cc(OC)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1,0,0.2733543,9803 -26482,CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(=O)NC)c1C,0,0.20709719,13531 -26528,C=CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.121485785,19563 -26534,COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl,0,0.45996097,4208 -26561,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.6618442,1336 -26576,Cn1cnc([N+](=O)[O-])c1Sc1ncccc1N,0,0.517541,3199 -26580,Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1,0,0.5172726,3202 -26582,CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.57274884,2352 -26591,Cc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.17486817,15704 -26594,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)c2)cc1,0,0.2762527,9673 -26595,Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F,0,0.64168006,1544 -26626,COc1ccc(-c2n[nH]c(=S)o2)c(OC)c1,0,0.24484016,11250 -26662,Cc1cccn2c(=O)c(C=NCCO)c(NCc3ccco3)nc12,0,0.43196633,4822 -26663,COc1cc(CCC(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC,0,0.39946747,5575 -26703,CCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0,0.29058826,9077 -26704,COc1cccc2c(=O)ccoc12,0,0.28336155,9354 -26727,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC,1,0.75295794,663 -26740,CC(=O)c1cc(CC=C(C)C)c(O)cc1O,0,0.38831604,5880 -26765,CSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O,0,0.3435129,7115 -26781,O=P(O)(O)O,0,0.2191897,12780 -26794,Cl[In](Cl)Cl,0,0.3159865,8036 -26802,COP(=O)(OC)OC=C(Cl)Cl,1,0.36285424,6553 -26803,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.53157955,2971 -26835,Cc1ncc[nH]1,0,0.20023885,13967 -26864,CCCCCC(N)=O,0,0.08953987,21660 -26869,CCOc1ccccc1C(N)=O,0,0.1731978,15834 -26875,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0,0.66120154,1343 -26882,C/C=C\c1ccc(OC)cc1,0,0.61625224,1816 -26893,CC(C)c1ccc(Nc2ncccc2C#N)cc1,0,0.4648338,4127 -26913,CCN=C(N/N=C/c1ccc([N+](=O)[O-])cc1)SC,0,0.26844558,10011 -26953,Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1,0,0.79222864,437 -26964,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.2822382,9402 -26965,O=S(=O)(c1cccc2nonc12)N1CCN(c2cccc(Cl)c2)CC1,0,0.28636372,9235 -26970,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1,0,0.73077416,785 -27009,COc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COC(C)=O)c3)c3ccccc3n2)c1,0,0.82284546,300 -27016,Cc1ccc(S(N)(=O)=O)cc1NC(=O)/C=C/c1cccs1,0,0.52375394,3091 -27029,Cc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)C(F)(F)F)c1,0,0.31985348,7894 -27043,CCC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1,1,0.7877098,453 -27048,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.18881784,14741 -27055,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1,0,0.25462615,10738 -27061,O=C(COc1ccc(Cl)cc1Cl)N/N=C1\CCCc2ccccc21,0,0.59028965,2142 -27086,CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3,0,0.6041643,1946 -27088,Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C,0,0.34068274,7201 -27104,Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.69422543,1042 -27105,CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1,0,0.098213136,21107 -27116,CC(C)OCC(O)CN1CCNCC1,0,0.20477076,13683 -27128,CCN(C(N)=S)c1ccccc1,0,0.18253843,15158 -27132,Cc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-],0,0.285244,9282 -27148,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.39991602,5563 -27150,CC(C)(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.11432708,20077 -27170,Cc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1,0,0.59720385,2036 -27172,CC(=O)Nc1c(C)ccc2nsnc12,0,0.2790283,9541 -27180,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1,0,0.6357109,1607 -27193,NC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.15478328,17133 -27199,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.17647347,15592 -27207,CC(C)COc1nc2ccccc2c(=O)n1OCC(=O)O,0,0.12347627,19406 -27209,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.76540285,577 -27229,O=C(O)c1ccc(COc2ccc(/C=N/NC(=O)c3cccs3)cc2)cc1,0,0.49945235,3481 -27252,Nc1nnnn1/N=C/c1cccc(O)c1,0,0.15912873,16799 -27264,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)n12,0,0.43392092,4782 -27265,CCn1c2ccccc2c2cc(/C(C)=N/O)ccc21,0,0.6357255,1606 -27270,Cc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1,0,0.31867278,7936 -27279,COC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.69537354,1030 -27282,O=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1,0,0.31382954,8114 -27297,Cc1ccc2nc(NCC(=O)O)nc(-c3ccccc3)c2c1,0,0.63948786,1563 -27299,O=C(O)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,0,0.17639434,15597 -27309,COc1ccc(-n2c(SCC(N)=O)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1,0,0.32990164,7551 -27333,N=c1ccn(CC(=O)NC(N)=O)c2ccccc12,0,0.1934217,14440 -27357,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Nc1ccccc1OC,0,0.6922523,1061 -27388,Cc1cc(C)c[n+](-c2nc([O-])sc2C=O)c1,0,0.51673234,3214 -27394,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1,0,0.6744272,1220 -27398,CN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.24108171,11443 -27403,Cc1ccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1,0,0.358439,6687 -27424,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1,0,0.10826231,20490 -27440,CC1CC(C)CN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1,0,0.09220213,21498 -27445,O=C(NCCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.12931173,18976 -27450,CCCCNC(=O)C(CC)Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N,0,0.25004858,10977 -27460,COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cccc2nsnc12,0,0.23466392,11815 -27468,COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O,0,0.1375597,18439 -27488,COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1,0,0.32688797,7650 -27498,COC(=O)c1cc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc(C(=O)OC)c1,0,0.24951833,11012 -27500,CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1,0,0.44900587,4450 -27532,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1F,0,0.25026068,10969 -27543,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)cc1,0,0.16403869,16459 -27549,COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1,0,0.34794474,6994 -27553,COc1ccc(CNC(=O)CCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1,0,0.5401501,2848 -27557,Cc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.19428557,14381 -27564,COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.5503165,2676 -27588,COC(=O)c1cn(NC(=O)C2CCC(C)CC2)c(=O)c2ccccc12,0,0.116449416,19926 -27598,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccco4)c(=O)c3c2)cc1,0,0.40799743,5354 -27601,CCCCNC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.08693753,21797 -27603,COc1cccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.088421606,21726 -27630,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1OC,0,0.14693767,17711 -27648,CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1,0,0.12043091,19648 -27652,Cc1ccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)cc1,0,0.5823352,2230 -27654,CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.16272749,16554 -27662,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(F)cc1,0,0.69558394,1027 -27703,O=c1oc2ccccc2c(NCc2cccc(F)c2)c1[N+](=O)[O-],0,0.48770553,3695 -27762,Cc1ccccc1Oc1ncccc1C(=O)/C(C#N)=C/N(C)C,0,0.55267525,2646 -27780,O=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21,0,0.43804815,4691 -27793,CCOC(=O)/C(O)=C/c1ncc(C(F)(F)F)cc1Cl,0,0.37435886,6244 -27802,C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,1,0.5861994,2195 -27810,O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccccc2)CC1,0,0.3126511,8152 -27819,N#Cc1cc(-c2ccccc2)cnc1Sc1ccccc1,0,0.7593064,616 -27829,Cc1cc(-c2ccc(Cl)cc2)oc(=O)c1NC(=O)c1ccccc1,0,0.6286243,1685 -27835,CO/N=C(/CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.31874153,7935 -27842,Cc1ccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1,0,0.687899,1106 -27843,Cn1c(CO)cnc1SCc1ccc(Cl)cc1,0,0.23124912,12027 -27857,Cc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.6816743,1155 -27870,Cc1ccc(-c2nnc(C)c(N3CC(C)OC(C)C3)n2)cc1,0,0.33319703,7439 -27894,Cc1ccc(Sc2ccc(N)cc2C#N)cc1,0,0.7071494,945 -27900,CCOC(=O)Cn1nc(/C=C/c2ccccc2)ccc1=O,0,0.5398306,2852 -27906,COc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2CC3)cc1,0,0.71387327,899 -27907,COc1ccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)cc1,0,0.6287119,1684 -27920,Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1,0,0.52860713,3014 -27922,CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F,0,0.57342046,2338 -27924,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.78713846,454 -27931,O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)cc1,0,0.6083165,1901 -27935,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1,0,0.18683568,14873 -27938,COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1,0,0.42279628,5028 -27945,O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.49940026,3483 -27950,NC(N)=Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.2337899,11859 -27958,Cc1ncc(N=Nc2ccccc2)c(-c2ccccc2)n1,0,0.65073335,1445 -27964,CNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2,1,0.44468996,4545 -27965,Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1,1,0.4484136,4466 -27988,CCC(C)Oc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.395285,5705 -28002,CNC(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.21764144,12867 -28003,O=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)N2CCC1CC2,0,0.60299253,1962 -28005,COC(=O)c1nn(-c2ccccc2)c(Sc2ccccc2)c1/C=N/O,0,0.5851047,2208 -28012,Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.74530464,709 -28013,CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.3608892,6612 -28018,COCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.4970035,3538 -28023,O=C(N/N=C\c1ccccc1)c1sccc1-n1cccc1,0,0.34765938,7002 -28057,C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.14579497,17808 -28058,Cc1ccccc1/C=N\NC(=O)c1csnn1,0,0.2936868,8923 -28061,Clc1cc(Cl)cc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1,0,0.66661674,1286 -28062,Cc1cccc(/C=N\NC(=O)c2csnn2)c1,0,0.28389376,9337 -28071,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O,0,0.659894,1352 -28106,Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1,0,0.58792675,2172 -28111,Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1C,0,0.67803633,1190 -28124,Cn1c(Cl)c(C(=O)Nc2ccccc2)c2ccccc21,0,0.45897475,4227 -28135,Cn1ncc2cc(NC(=S)NC(=O)c3ccccc3)ccc21,0,0.27410397,9768 -28140,CCN(CCO)c1cc(Cl)nc(SC)n1,0,0.25346065,10785 -28159,Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1,0,0.78284365,480 -28176,FC(F)(F)c1nc2ccccc2n2c(-c3c(Cl)cccc3Cl)nnc12,0,0.6827079,1147 -28199,COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(F)cc3)C2=O)cc1,0,0.7641328,579 -28208,CCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1,0,0.39883223,5601 -28231,COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)cc2)n2c1CCC2,0,0.4321783,4818 -28240,Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.5765577,2292 -28243,C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n[nH]c1=S,0,0.41695288,5148 -28252,CO/N=C/NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.52844024,3017 -28286,O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1cccc(Cl)c1,0,0.42947093,4875 -28301,CC(C)Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.38407126,5984 -28308,COc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1,0,0.4195671,5094 -28350,Cc1ccc(NC(=O)N2CCC(=O)N2)cc1,0,0.1482145,17609 -28356,C/C(=N\OC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C,0,0.5871672,2186 -28363,Cc1cc(C)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1,0,0.63531435,1613 -28366,O=C(O/N=C1/CCCc2occc21)c1ccccc1,0,0.23642465,11716 -28377,Cc1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1,0,0.4855177,3736 -28379,FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1Cl,1,0.75459903,652 -28411,C=CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S,0,0.18658563,14887 -28417,Cc1cc(Nc2ccc(F)cc2)nc(N)n1,0,0.3671884,6441 -28422,CC(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12,0,0.26112205,10417 -28424,Cc1nnsc1S(=O)(=O)Cc1ccccc1Cl,0,0.4875635,3698 -28467,COc1cc(OC)cc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1,0,0.5960272,2048 -28479,O=C(CF)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.5629825,2492 -28494,CCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/Nc1ccccc1)[n+]2CC,0,0.6160519,1818 -28524,CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.3737851,6264 -28525,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.3163851,8021 -28534,OCCN1CCN(CCOc2cccc(Cl)c2)CC1,0,0.28134128,9438 -28543,NC(=O)c1cc(N2C(=O)C=CC2=O)ccc1Cl,1,0.7312853,778 -28548,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C(C)C)c1ccc(C)cc12,0,0.20511757,13666 -28575,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(OC)cc2)cc1,0,0.7754561,530 -28593,CCOc1ccc(Cn2ccnc2CCl)cc1[N+](=O)[O-],0,0.4386558,4680 -28603,O=c1c2c(n3cnnc3n1-c1ccccc1)-c1ccccc1CC21CCCCC1,0,0.41064978,5291 -28608,COc1ccc(-c2nsc(C(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccc(OC)cc3)c2N)cc1,0,0.7754561,531 -28618,CN(C)C(=O)NC(Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,0,0.27866018,9558 -28656,Cc1cnn(-c2cc(N/N=C/c3ccccc3F)ncn2)c1,0,0.54522306,2769 -28673,CC(C)CNC(=O)C(=O)NNC(=O)C1CCCCC1,0,0.047278527,23289 -28682,COc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12,0,0.54845446,2708 -28704,COc1cc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc(OC)c1OC,0,0.5206606,3148 -28721,Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])n1,0,0.25134003,10902 -28730,COc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1,0,0.4547515,4310 -28795,CC(C)NC(=O)CSc1nc(Cc2cccs2)nc2ccccc12,0,0.5203113,3154 -28801,CN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.30291325,8535 -28810,Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc21,1,0.8033987,383 -28817,Clc1cccc(N=C(c2ccccc2Cl)N2CCOCC2)c1,0,0.19588016,14266 -28833,CC(C)(C)NCc1ccccc1OCc1cccs1,0,0.3476471,7003 -28838,CCOC(=O)C(=CNc1cccc(C)n1)C(=O)OCC,0,0.3415987,7168 -28843,Cc1ccccc1CSCC(=O)N/N=C/c1cccs1,0,0.24560873,11199 -28849,Cc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-],0,0.4744597,3934 -28878,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1,0,0.146057,17786 -28890,Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)N(C(C)C)C1=O,0,0.4761077,3904 -28916,Clc1ccc2ncc(-c3nnnn3-c3ccccc3)c(-c3ccccc3)c2c1,0,0.8728502,121 -28936,O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)cc1,0,0.40054342,5547 -28940,CCOc1cc(CNCc2cccs2)cc(Br)c1OCC,0,0.6151886,1826 -28962,CCOC(=O)C/C(C)=N/NC(=O)c1cccs1,0,0.1760957,15620 -29024,Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S,0,0.65489393,1401 -29048,Cc1nc2sccc2c(=O)n1-c1cccc(Cl)c1,0,0.382596,6018 -29053,CCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.35736683,6725 -29068,CCc1c(O)nc2sc3ccccc3n2c1=O,0,0.50848985,3330 -29069,COC(=O)COc1ccc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(OC)cc1,0,0.55783194,2580 -29071,Cc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,0,0.54318404,2797 -29085,C/C(=N\NC(=O)c1cccc(C)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.40931755,5316 -29087,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1,0,0.20027523,13962 -29104,CCc1c(O)cc(-c2cccnc2)n(-c2ccccc2)c1=O,0,0.40851396,5343 -29108,CCC(C)c1ccc(Nc2ncccc2C#N)cc1,0,0.39171514,5786 -29124,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12,0,0.55068004,2674 -29125,COc1cc(C2C(C(=O)OCCC#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc(OC)c1OC,0,0.5878794,2174 -29152,Cc1c(C#N)c(=O)oc2ccc3ccccc3c12,0,0.69096726,1073 -29173,Cc1ccc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc1,0,0.7863168,459 -29190,O=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1,1,0.6837372,1134 -29200,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1,0,0.43922165,4659 -29234,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1,0,0.5684955,2407 -29237,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2,0,0.7322284,774 -29242,CCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.16537867,16355 -29245,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1,0,0.748614,691 -29261,CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.23804563,11622 -29265,CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12,0,0.3211605,7854 -29283,CC(=O)Nc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.45738542,4259 -29289,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Cl)cc1)OCO2,0,0.583464,2222 -29311,Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.26804447,10035 -29321,CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.89473516,75 -29362,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.8302702,271 -29364,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.53313214,2951 -29400,Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.48752633,3699 -29404,CCCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.5940783,2083 -29407,COCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.21868044,12809 -29409,CC(C)CCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.2594682,10510 -29416,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.66609263,1290 -29431,COCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.05550715,23113 -29433,COCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.04031052,23367 -29454,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.13395718,18667 -29459,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2,0,0.623995,1740 -29466,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1,0,0.70170623,988 -29494,Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1,0,0.82242256,301 -29504,CCCCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O,0,0.08043418,22180 -29516,COc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1,0,0.45497376,4304 -29521,Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.5132428,3262 -29523,C=CCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O,0,0.07898839,22243 -29541,CCCCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O,0,0.09430795,21377 -29553,Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O,0,0.6088957,1891 -29562,O=C(NCC1CCCO1)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.0798419,22211 -29566,CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC,0,0.16426766,16444 -29569,CCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC,0,0.2941259,8906 -29576,CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1C,0,0.34773093,6999 -29592,COc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccco1)=N2,0,0.5933419,2095 -29601,CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)c(OC)c1)C(=O)c1ccccc1-2,0,0.72135425,858 -29615,O=C1CC(c2cccc(Cl)c2)c2cc3c(cc2N1)CCC3,0,0.6769439,1201 -29617,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.3214355,7839 -29620,COc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.14172792,18112 -29624,N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccc(F)cc2)c1N,0,0.84870726,212 -29628,CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21,0,0.23740005,11664 -29631,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3ccccc3)CC2)=C(O)C1,0,0.12133047,19571 -29635,CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1,0,0.40226611,5501 -29647,COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccc(C)s2)cc1,0,0.3060346,8398 -29672,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(C)=O,0,0.37004462,6358 -29724,Cc1ccc(C)c(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.37308764,6280 -29737,COC(=O)c1cccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)c1,0,0.102381766,20848 -29750,COCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1C(N)=O,0,0.06933717,22668 -29770,Cc1ccc2nc(Cc3ccc(N)cc3)[nH]c2c1,0,0.58846545,2161 -29786,CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1,0,0.71115386,919 -29798,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.3065723,8383 -29815,CC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.124229886,19349 -29829,Brc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.4945369,3574 -29859,CCCc1nnc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)s1,0,0.36665547,6455 -29897,COc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,0,0.30097723,8624 -29903,Cc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,0,0.3034327,8507 -29906,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.26970425,9948 -29936,O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1,0,0.30954617,8285 -29942,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccncc1,0,0.5022586,3430 -29944,CC(SCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.3785697,6131 -29956,COCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.23485108,11804 -29986,Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)n1,0,0.045448966,23319 -29993,Cc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1,0,0.61179644,1856 -30013,Cc1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-],0,0.15708053,16970 -30053,Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2,0,0.8089448,363 -30061,C=CCN1C(=O)C(Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1,0,0.6148127,1831 -30068,Clc1ccc(CN2CCCCCCC2)cc1Cl,0,0.30111697,8618 -30078,Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1,0,0.6798429,1172 -30101,COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C,0,0.44860387,4461 -30117,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCO2,0,0.67367446,1223 -30129,O=C(NNC(=S)Nc1ccccc1)c1ccco1,0,0.21606581,12968 -30137,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1,0,0.3990802,5591 -30148,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1,0,0.31967154,7900 -30178,Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,0,0.50512815,3377 -30187,N#Cc1ccccc1CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.81044453,356 -30190,O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1,0,0.51452166,3240 -30209,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.17539933,15664 -30219,CN1/C(=C/C=C(/C#N)C(N)=O)C(C)(C)c2ccccc21,1,0.3403619,7211 -30222,Cc1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.11918532,19734 -30256,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccn1,0,0.22934142,12139 -30258,CC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O,0,0.23817848,11610 -30285,COc1ccc(OCC(=O)NNC(=O)c2cccs2)cc1,0,0.13377233,18678 -30310,COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1C,0,0.5813831,2241 -30316,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1,0,0.26258904,10325 -30326,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NCC(C)C)cc1,0,0.1618882,16611 -30328,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1,0,0.30955625,8283 -30345,CNC(=S)NC1CC2CCCC(C1)N2CC(C)C,0,0.51182014,3286 -30368,CCc1ccc(C(C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1,0,0.41478693,5199 -30373,Cc1cc(C)nc(/N=C(\N)Nc2ccc(F)c([N+](=O)[O-])c2)n1,0,0.24085876,11459 -30404,O=C1Nc2ccccc2Nc2ncccc21,0,0.3403658,7210 -30440,CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccc(C)cc1,0,0.7816908,493 -30470,Cc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.15966816,16765 -30473,O=C(CN(Cc1ccco1)C(=O)c1cccc(Cl)c1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.4391956,4660 -30483,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1,0,0.3221589,7815 -30486,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc1OC,0,0.29510063,8871 -30498,CCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.10775319,20533 -30531,CC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2,0,0.08395023,21979 -30567,O=C(COc1ccccc1)Nc1cccc2c1CCCC2,0,0.2288319,12168 -30576,COc1ccc(N2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.4214029,5063 -30583,Cc1cc(C)cc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.45145023,4386 -30594,COc1ccc([N+](=O)[O-])cc1NC1CCCCC1,0,0.24673103,11144 -30603,CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccco2)cc1,0,0.30679414,8375 -30642,Nc1c(Cl)ncnc1N1CCOCC1,0,0.16737416,16218 -30651,C=CCC(C)(NCc1ccccc1)c1ccccc1,0,0.39875147,5605 -30656,COc1ccc(OC)c(NC(=O)c2c3c(nc4ccccc24)CCC3)c1,0,0.7637465,582 -30669,O=C1CC(NNc2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.31908473,7925 -30670,CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,0,0.83670336,255 -30674,CCOc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.2920209,9010 -30692,CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)O,0,0.5465137,2749 -30706,CC(=O)Nc1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.19292061,14472 -30725,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1,0,0.7464532,705 -30726,O=C(NNc1cccc(Cl)n1)Nc1ccc(Cl)cc1,0,0.5229723,3104 -30730,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC,0,0.32868606,7591 -30733,COc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.19775285,14140 -30738,Cc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.45819604,4240 -30741,O=C(NCCCc1ccccc1)c1cccs1,0,0.23057412,12064 -30754,O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.49082986,3639 -30755,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1,0,0.6944721,1039 -30773,Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-],1,0.9110945,50 -30777,Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)c3cccs3)n12,0,0.53690886,2904 -30817,CCn1c(/C=C2/C(=O)N(C)c3ccccc32)nc2ccccc2c1=O,0,0.75227714,670 -30819,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1cccc(O)c1,0,0.52240396,3116 -30821,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.13431752,18643 -30825,NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccc(F)cc2)cc1,0,0.6483857,1474 -30844,COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1,0,0.22586899,12351 -30896,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.1013969,20914 -30899,O=C(NCc1cccnc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.074224934,22474 -30908,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)cc1,0,0.45666963,4273 -30954,Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1,0,0.45922768,4222 -30957,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1,0,0.20164086,13878 -30993,S=C(Nc1ccccc1)Nc1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.8634823,147 -30995,Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)C(C(=O)NCc2ccco2)c2ccccc2)s1,0,0.48478454,3743 -31005,CC(Oc1ccc(F)cc1F)C(=O)/C=C/N(C)C,0,0.5394485,2860 -31049,N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1,0,0.31608483,8033 -31050,CS(=O)(=O)c1ccccc1COC(=O)Nc1ccc(Cl)cc1,0,0.25489908,10729 -31056,CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1C,0,0.54158664,2826 -31058,CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1,0,0.3104868,8248 -31070,COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)c1,0,0.21430789,13087 -31075,O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(F)cc1,0,0.4943744,3577 -31076,O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1,0,0.55790174,2577 -31078,Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)cc1,0,0.7956779,422 -31084,Clc1cccc(-c2ccnc3nc(-n4cccc4)nn23)c1,0,0.27110845,9885 -31100,Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1,0,0.52403814,3085 -31121,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1,0,0.24826615,11071 -31137,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)cc1,0,0.19825837,14105 -31141,CSc1nc(C)c2c(n1)N(c1ccc(C(F)(F)F)cc1)CC2,0,0.43897912,4671 -31144,CC(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.20848776,13438 -31175,COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1,0,0.42068017,5071 -31198,CN(C)c1nc(Cl)cc(N2CCOCC2)n1,0,0.19151834,14591 -31204,Clc1ccc(-c2nnsc2SCc2ccccc2)cc1,0,0.62660867,1698 -31212,CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1,0,0.21079993,13312 -31234,CCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.113655664,20129 -31253,C/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1,0,0.1305004,18884 -31262,COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Cl,0,0.6532803,1418 -31272,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.25104445,10916 -31295,COC(=O)c1nnc(-c2ccccc2)nc1OC,0,0.19527344,14303 -31321,Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)c(Cl)c1,0,0.8831708,97 -31325,COc1ccccc1NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.4608152,4187 -31326,COc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1,0,0.38571995,5938 -31332,CN(C)/C=C/C(=O)c1ccccc1F,0,0.6687453,1262 -31344,O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.18877836,14750 -31358,COc1cccc(C(=O)C2CN(c3ccccc3)CC2c2ccc(Cl)cc2)c1,0,0.6901622,1080 -31377,COCc1cc(=O)[nH]c2cc(NC(=O)C(C)(C)CCl)c(C)cc12,0,0.6083704,1900 -31379,O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1c1nc2ccccc2s1,0,0.71668166,884 -31393,FC(F)(F)c1cccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)c1,1,0.7880154,452 -31410,O=C(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)n2)CC1,0,0.5419829,2819 -31423,CSc1c(-c2ccccc2)nc2ccccc2c1C(=O)O,0,0.32706144,7642 -31438,Cc1ccc(CSc2nnc(CS(=O)Cc3ccc(Cl)cc3Cl)n2C)cc1,0,0.3011509,8615 -31451,COc1ccc(C2=C(C#N)C(=O)OC2)cc1,0,0.4271476,4933 -31452,CC(C)OC(=O)c1nnc(-c2ccccc2)nc1OC(C)C,0,0.20832163,13450 -31474,COc1ccc(CNC(=O)c2csc(Cc3ccc(OC)cc3)n2)cc1,0,0.49585506,3558 -31475,Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccccc1,0,0.6168293,1809 -31480,Cc1ccc(SCC(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.71804667,873 -31499,O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1,0,0.319387,7913 -31507,O=C(c1ccccc1)c1cnc(Nc2ccc(Cl)c(Cl)c2)s1,0,0.8623787,153 -31515,C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,0,0.8230523,297 -31519,COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1,0,0.41461566,5202 -31533,CCNC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1,0,0.14832239,17594 -31539,CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.16607639,16302 -31553,CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1,0,0.4347166,4765 -31586,O=C(c1cnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl,0,0.64866585,1473 -31596,Cc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.31344888,8123 -31597,Cc1nnsc1SCCNC(=O)c1ccc(F)cc1,0,0.1582487,16872 -31611,COc1ccc(NC(=O)c2sccc2SCC#N)cc1,0,0.30296808,8532 -31615,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1,0,0.15704383,16974 -31619,COc1nc(N)c(S(=O)(=O)c2ccccc2)cc1C#N,0,0.3496873,6935 -31627,O=C1CC(c2c(F)cccc2Cl)C2=C(COC2=O)N1,0,0.49634114,3547 -31630,N#CCC(=N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.1584333,16855 -31641,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1,1,0.8702475,127 -31660,Cn1c(CS(=O)Cc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1,0,0.33121416,7518 -31665,COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.8648415,143 -31668,COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1,0,0.14432794,17904 -31703,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.4667847,4086 -31711,COc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.39386708,5733 -31755,COc1ccc(C(=O)OCC2CC(c3ccccc3)N(C)O2)cc1,0,0.29151514,9042 -31771,CC(C)(C)c1cc2cccnc2n1Cc1ccccc1,0,0.5490161,2698 -31803,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.41120183,5280 -31805,FC(F)(F)c1nnc2c(Sc3ccc(Cl)cc3)nc3ccccc3n12,0,0.8545442,185 -31812,CSc1nc2ccccc2cc1/C=C(\C#N)c1ccccc1,1,0.8546451,184 -31817,C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C,0,0.5522267,2653 -31820,CCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.20394832,13727 -31830,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1,0,0.56978256,2395 -31837,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1,0,0.5396986,2855 -31840,COC(=O)C1CC(O)CN1C(=O)c1ccco1,0,0.18333195,15101 -31854,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2ccccc2s1,0,0.55121475,2664 -31862,Cc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1,0,0.5017444,3440 -31871,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1,0,0.19274066,14488 -31875,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1,0,0.2286088,12187 -31876,O=C(N/N=C/c1ccc(F)cc1)c1sccc1OCc1ccc(F)cc1,1,0.7513962,674 -31890,COc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N,0,0.4825965,3784 -31918,CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1/C=C/N(C)C,0,0.7192486,865 -31921,COC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl,0,0.5961363,2046 -31936,Cc1noc(C)c1CS(=O)(=O)c1ccc(Br)cc1,0,0.34937316,6946 -31952,COc1ccnc(Oc2ccccc2)c1C#N,0,0.34843102,6981 -31954,Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1,1,0.7617716,597 -31961,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1OC,0,0.1384618,18373 -31964,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2,0,0.5139803,3248 -31973,Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1,0,0.2245816,12434 -31980,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1c(Cl)cccc1Cl,0,0.69823074,1011 -31982,COC(=O)c1ccc(-c2nc3cc(Cl)c(N)cc3s2)cc1,1,0.8381215,249 -31983,N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl,0,0.5649277,2465 -31998,Fc1ccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.44638252,4511 -32004,C[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1,0,0.7253594,826 -32008,O=S1(=O)CCN(Cc2ccc(Cl)cc2)CC1,0,0.31146628,8209 -32021,Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1,0,0.6384156,1573 -32024,CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.29881534,8712 -32027,Cc1nn(CCOc2ccccc2)c(=O)n1-c1c(F)cccc1F,0,0.27358788,9794 -32039,N#CCSc1sc(C#N)c(NC(=O)c2ccc(F)cc2)c1-c1ccccc1,0,0.7258831,821 -32066,CSc1nc(N(C)NC(=O)c2cccc(C)c2)c2ccccc2n1,1,0.52550113,3064 -32091,O=C(N/N=C/c1ccc(Cl)cc1)c1sccc1OCc1ccc(F)cc1,1,0.78571874,461 -32113,Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.39821237,5626 -32123,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(N)cc3)s2)CC1,0,0.2561464,10663 -32137,CN(C)c1ccnc(Oc2ccccc2)c1C#N,0,0.29531613,8858 -32138,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1,0,0.30773818,8342 -32151,C=CCNc1cnn(CC(C)=O)c(=O)c1Br,0,0.23773757,11639 -32164,COc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(OC)c1,0,0.53530663,2930 -32170,Cn1nc(-c2ccccc2)c(C(O)c2ccc(Cl)cc2)c1Cl,0,0.86796355,132 -32173,Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl,0,0.7295073,795 -32177,COC(=O)c1ccc(NC(=O)c2ccc(F)cc2)o1,0,0.21125363,13279 -32178,NC1=NC(=O)/C(=C\c2cccs2)S1,0,0.565122,2463 -32193,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1,0,0.56300676,2490 -32200,Nc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1,0,0.120832,19617 -32227,COC(=O)c1ccc(NC(=O)c2ccc(C)cc2)o1,0,0.22258744,12560 -32254,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1,0,0.5885304,2159 -32267,COC(=O)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O,0,0.14096712,18171 -32268,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2,0,0.2128772,13180 -32286,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1,0,0.2861145,9242 -32287,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.5013327,3451 -32303,Cc1ccc(C(=O)O/N=C2\CCCc3ccccc32)cc1,0,0.3502564,6919 -32346,Cc1csc(C(=O)O)c1-n1cccc1,0,0.09385714,21414 -32356,O=C(O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.74544066,707 -32403,CC(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.30631486,8388 -32409,CC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-],0,0.21490823,13049 -32416,COc1ccc(C(CC(=O)Nc2ccc(Cl)cc2F)NC(=O)C(F)(F)F)cc1,0,0.29226226,8993 -32428,C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1,0,0.19920705,14039 -32438,O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F,0,0.34176776,7160 -32439,CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.19801167,14126 -32453,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.47393495,3947 -32479,Cc1cc(-c2ccccc2)[nH]c(=O)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.66374236,1314 -32504,Cc1noc2ncnc(Oc3ccccc3)c12,0,0.26455107,10221 -32509,Cc1[nH]ccc(=O)c1OCc1c(Cl)cccc1Cl,0,0.54951286,2695 -32532,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1,0,0.30223337,8573 -32533,Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(Cl)cc1,0,0.25758344,10612 -32534,Cc1cc(C)cc(Oc2ccccc2/C=C\C(=O)O)c1,0,0.42903548,4889 -32538,Cc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.43296832,4798 -32544,CNC(=O)C(=O)c1cc(C)n(-c2ccc(N3CCOCC3)c(Cl)c2)c1C,0,0.37303147,6282 -32561,O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1,0,0.5299581,2996 -32568,COc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,0,0.63636106,1599 -32594,N#C/C=C(/N)c1ccc(Br)cc1,0,0.33131173,7513 -32603,CNC(=S)Nc1ccc2nc(C)c(C)nc2c1,0,0.4297726,4868 -32616,Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1,0,0.70844656,934 -32620,COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)o1,0,0.23190126,11981 -32622,FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1,0,0.60444885,1944 -32626,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)c(Cl)c1,0,0.6571244,1382 -32627,CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1,0,0.35500747,6793 -32637,COc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1,0,0.64513075,1514 -32671,CONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.100911565,20951 -32682,NC(=O)C(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.5057708,3366 -32684,N#CC(c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.36637396,6469 -32693,Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,0,0.3312308,7517 -32711,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1cccc(Cl)c1,0,0.61329055,1845 -32719,CON/C=C(\C=Nc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.6792317,1181 -32723,CC(=O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.1904128,14652 -32726,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.45481598,4307 -32733,CCCC(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.33567882,7349 -32739,Cc1ccc(/C=N\NC(=O)Cn2c(C)nc3ccccc32)o1,0,0.2260304,12342 -32755,CCCCCCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.3965626,5669 -32775,CSc1nc(C)c2c(n1)N(c1ccc(C(C)C)cc1)CC2,0,0.48846155,3683 -32815,COc1ccccc1NC(=S)NC(=O)C(C)C,0,0.21752654,12875 -32822,Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C,0,0.34955934,6938 -32823,COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.14134626,18144 -32839,C/C(=C\C(=O)N1CCc2ccccc21)C(=O)O,0,0.35120592,6888 -32855,O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.85915434,166 -32860,Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.68609333,1120 -32867,CN1CCC(=NNC(=O)C(=O)Nc2ccccc2)CC1,0,0.19722857,14184 -32878,O=C(COc1ccc(Cl)cc1)N/N=C/CCc1ccccc1,0,0.2818375,9418 -32882,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1O,0,0.23301588,11909 -32888,Cc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-],0,0.32706985,7641 -32889,O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1,0,0.37544036,6209 -32890,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.48345023,3766 -32900,COc1ccc(OCCCCOc2ccccc2Cl)cc1,0,0.52954334,3002 -32906,Cc1ccc(C(=O)N/N=C\c2ccc(Br)o2)o1,0,0.44272134,4592 -32911,CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-],0,0.247532,11107 -32934,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.33344945,7431 -32976,CCCC(=O)NC(=S)Nc1ccccc1F,0,0.29252872,8977 -33020,Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1,0,0.7824977,483 -33021,O=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1,0,0.35135838,6881 -33045,CC(=O)Nc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1,0,0.44380563,4561 -33053,Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-],0,0.48840693,3685 -33062,Cn1cccc1CC(=O)N/N=C\c1cccs1,0,0.23775797,11638 -33081,COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)c(OC)c1,0,0.29273242,8963 -33119,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1,0,0.20903865,13411 -33136,C=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O,0,0.20373054,13738 -33157,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1Br,0,0.72722745,812 -33179,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCO)c1OC,0,0.073709995,22494 -33222,O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1,0,0.3664453,6466 -33242,Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2)n1,0,0.22377947,12493 -33268,COc1ccc(OC)c(NC(=S)NN2CCN(C)CC2)c1,0,0.22213228,12585 -33273,COc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.44792792,4478 -33275,COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.4156659,5180 -33277,COc1ccc(C2=NN3C(=O)c4c(ccc(OC)c4OC)C3C2)cc1,0,0.6511358,1440 -33283,O=C(N/N=C/c1ccncc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.14113738,18159 -33287,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccs1,0,0.47307897,3962 -33294,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)c1,0,0.38504878,5958 -33295,COc1ccc(N=Cc2sc3ccccc3c2Cl)cc1,0,0.7073928,941 -33306,S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl,0,0.5239406,3087 -33324,Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1,1,0.7142732,898 -33343,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1,1,0.66795707,1269 -33355,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3)CC21,0,0.5895169,2148 -33360,Cc1ccc(N2CCN(/N=C/c3sccc3C)CC2)cc1,0,0.32626748,7673 -33379,CSc1ccc(/C=N\NC(=O)CNc2ccc(C)cc2)cc1,0,0.5984824,2020 -33381,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.5163561,3220 -33396,Cc1cc(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.32083738,7864 -33411,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1,0,0.35903534,6668 -33427,Cn1cccc1/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.4571103,4263 -33430,COc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c([N+](=O)[O-])c1,0,0.320572,7871 -33447,CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1,0,0.15058653,17449 -33448,Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c1C,0,0.7248949,829 -33451,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccn2)c1,0,0.23869655,11582 -33457,Cc1cccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C,0,0.38582212,5936 -33484,Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-],0,0.53475195,2939 -33515,CCCOC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.31224495,8169 -33522,CN(C)C(=S)NC1(C)CCS(=O)(=O)C1,0,0.17630717,15605 -33534,CCCN1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.2041593,13716 -33560,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NCCO,0,0.2671723,10081 -33562,Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1,0,0.61292225,1846 -33572,CCOC(=O)c1cnc2c(C)cccc2c1NCCc1ccc(OC)c(OC)c1,0,0.5281283,3022 -33579,Cc1c(Cl)cccc1NC(=S)NCCC(C)C,0,0.28144392,9434 -33584,COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1OC,0,0.18956366,14693 -33597,O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O,1,0.59831107,2022 -33599,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.2976677,8759 -33603,COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC,1,0.7714398,549 -33618,Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1C,1,0.5694414,2399 -33623,CC(C)OC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.31912935,7923 -33639,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1,0,0.68839604,1099 -33653,Cc1ccc(N2CCN(/N=C/c3cccs3)CC2)cc1,0,0.18161592,15222 -33662,C(=N\N1CCN(c2ccccc2)CC1)\c1cccs1,0,0.22530442,12387 -33688,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.28008303,9501 -33709,CCOC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,0,0.6239265,1741 -33716,CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.6999492,1000 -33724,O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1,0,0.1999744,13981 -33735,CCNC(=S)NNC(=O)CCn1c2ccccc2c2ccccc21,0,0.30911782,8296 -33764,CCOC(=O)C(CCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC,0,0.4117607,5267 -33768,CNc1cc(N2CCCCCC2)ccc1[N+](=O)[O-],0,0.2851402,9288 -33772,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C)CC1,0,0.1973598,14177 -33777,NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.15448311,17155 -33790,CCOC(=O)N/N=C/c1ccccc1F,0,0.280544,9477 -33793,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1,0,0.2679112,10045 -33803,CNC(=S)NCc1ccc(Cl)cc1,0,0.26158062,10380 -33806,CC(C)CCNC(=S)Nc1ccc(F)cc1,0,0.25798953,10588 -33807,COc1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.23411186,11842 -33814,CCOc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1,0,0.5620322,2508 -33820,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1,0,0.3433519,7119 -33828,C=COCCNC(=O)C(=O)NC(C)C,0,0.19817953,14108 -33834,O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1,0,0.82113975,307 -33855,CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1,0,0.25555998,10696 -33858,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1,0,0.7259467,820 -33879,O=C(NCCOc1cccc(Cl)c1Cl)c1cc(-n2cnnc2)ccc1Cl,0,0.39754152,5642 -33896,S=c1[nH]nc(CCc2ccccc2)n1Cc1ccccc1,0,0.35825726,6696 -33913,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.3086139,8318 -33955,O=C(CCNc1cc(Cl)cc(Cl)c1)c1cccs1,1,0.5597186,2544 -33956,COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.4973269,3527 -33966,CCC(C)N1Cc2ccccc2C1=N,0,0.25337142,10792 -33972,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C,1,0.3793485,6109 -33982,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1,0,0.22048888,12689 -33983,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,0,0.6983586,1009 -34000,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1,0,0.10829498,20488 -34014,O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccccc1,0,0.3592873,6661 -34035,O=C(O)c1ccccc1NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.31378382,8115 -34073,Cc1cc(C)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.44574267,4526 -34081,COc1ccc(NC(=S)NCCN2CCOCC2)c(OC)c1,0,0.18660717,14886 -34112,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccnc1,0,0.14323117,17995 -34113,COc1ccc(NC(=O)CN2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.13734515,18457 -34116,CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.31193572,8185 -34117,NP(=O)(OCC(F)(F)F)Oc1ccccc1,0,0.25761923,10609 -34120,CCCCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.50127614,3454 -34129,COc1ccc(C2NC(=S)NC3=C2CCc2cc(OC)ccc23)cc1,0,0.81933194,314 -34138,CC(=O)Nc1ccc(OCC(O)CNC2CCCC2)cc1,0,0.20638694,13578 -34149,CCOC(=O)N/N=C/c1ccc(F)cc1,0,0.26477727,10212 -34162,Cn1cccc1CNCc1ccccc1Cl,0,0.25257567,10837 -34179,C=COCCNC(=O)C(=O)NCC(C)C,0,0.22476014,12419 -34180,OCC1CCCN1C(=S)Nc1ccccc1,0,0.19360556,14426 -34185,Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2,0,0.26079625,10435 -34190,O=[N+]([O-])c1ccc2nc(SCc3ccccc3Cl)sc2c1,1,0.68281925,1145 -34231,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)c1,0,0.1991277,14045 -34232,CCOCCCNS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1,0,0.4852423,3738 -34260,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)c1,0,0.5395256,2859 -34261,COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1,0,0.42762148,4922 -34263,C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1,0,0.5455129,2763 -34298,COc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.15777509,16912 -34319,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,0,0.37607267,6189 -34322,Cc1ccc2nc(SCC(=O)NCc3cccs3)c(C#N)cc2c1,0,0.62921405,1678 -34339,CC(C)(C)C(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.28659362,9225 -34364,CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1,0,0.20300075,13781 -34377,COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2)ccc1O,0,0.8636026,146 -34391,Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1C,0,0.19560544,14283 -34412,Cc1cc(C)cc(NC(=O)C/C(N)=N/O)c1,0,0.14077437,18188 -34414,COc1cc(NC(=S)Nc2cccnc2)cc(OC)c1OC,0,0.33709735,7297 -34427,CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1,0,0.28512347,9289 -34444,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)Sc1ccc(C)cc1,1,0.36345354,6542 -34453,Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-],0,0.30174884,8594 -34457,COc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1,0,0.5948499,2067 -34482,CSc1ccc(Cl)c(C(=O)NCCOc2cc(C)ccc2C(C)C)c1,0,0.42476693,4986 -34494,C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccncc1,0,0.6825101,1148 -34509,Cc1cccc(OC2(c3ccccc3)OC(=O)c3ccccc32)c1C,0,0.8005736,398 -34518,COC(=O)Cc1cc(=O)oc2cc(OC)ccc12,0,0.18474685,14996 -34529,Cc1cccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)c1,0,0.25137714,10901 -34544,COc1cc(/C=C2/CCC/C(=C\c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O,1,0.9154762,42 -34559,COCC(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.11057817,20353 -34591,CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1,0,0.15689167,16981 -34597,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(F)cc1,0,0.3899032,5830 -34598,CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.14484498,17865 -34603,Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.61040926,1873 -34613,CCCn1ncc(OC)c(Cl)c1=O,0,0.37021688,6354 -34624,O=[N+]([O-])c1cccc(/C=N/Nc2nccnc2Cl)c1,0,0.5429198,2804 -34634,CC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1,0,0.33525446,7368 -34641,COc1cc(CNCCO)cc(Br)c1OCc1cccs1,0,0.57001746,2389 -34643,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1,0,0.47122702,3991 -34645,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.49351814,3597 -34650,Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2cccc(Cl)c2C)n1,0,0.6668059,1283 -34659,Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C,0,0.64886075,1470 -34692,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.22145955,12634 -34700,c1ccc(C2OCC3(CO2)COC(c2ccccc2)OC3)cc1,0,0.41011256,5301 -34705,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1,0,0.23224485,11959 -34713,COc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC,0,0.5742172,2328 -34715,Cc1ccc(S(=O)(=O)N/N=C\c2ccc(C)o2)cc1,0,0.44855037,4464 -34725,COC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1,0,0.1900734,14672 -34749,Cc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)[nH]c2c1,0,0.3420494,7148 -34760,COc1ccccc1Oc1cc(F)nc(N)n1,0,0.3027802,8544 -34768,CCOc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.49608812,3552 -34770,COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1,0,0.54088163,2838 -34783,O=C(NCCc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,0,0.5142679,3242 -34797,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1,0,0.60872173,1894 -34809,CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.468378,4044 -34831,C#CCSc1nnc(-c2sc3ccccc3c2Cl)o1,0,0.4199715,5084 -34839,COc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1,0,0.3888102,5864 -34849,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1,0,0.6648065,1303 -34883,COc1cc(C(O)P(=O)(OCC(C)C)OCC(C)C)cc(OC)c1OC,0,0.29541117,8855 -34886,COc1ccc(/C=N/N2CCN(C)CC2)cc1O,0,0.19324586,14450 -34893,CCN1CCN(CC(O)COC(C)C)CC1,0,0.22116654,12651 -34895,Cc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NCCc2ccccc2)cc1,0,0.14619908,17773 -34897,CCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.49680763,3541 -34899,Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1,0,0.27405643,9770 -34902,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1,0,0.25095537,10922 -34923,COC(=O)CNC(=O)c1ccccc1[N+](=O)[O-],0,0.18160045,15226 -34926,Cc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-],0,0.12520649,19284 -34930,CC1CCCCN1C(=O)/C(=C\c1ccccc1)c1ccccc1,0,0.4524104,4367 -34937,Cc1cc(NC(=S)NC(=O)CC(C)C)ccc1Br,0,0.34945983,6943 -34951,CC1C/C(=N/N=C2/NC(=O)CS2)CC(C)(C)C1,0,0.23236828,11951 -34955,N/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.42135125,5064 -34961,CC(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16668135,16272 -34963,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1,0,0.3696518,6368 -34971,C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1,0,0.20384246,13733 -34977,COc1ccc(NC(=O)c2ccc(C)cc2Cl)c([N+](=O)[O-])c1,0,0.46568918,4107 -34999,COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1,0,0.2521114,10855 -35008,CNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16590296,16316 -35012,COc1cc(SC)ccc1C(=O)NCCOc1ccccc1Cl,0,0.314849,8076 -35040,COc1cc(Cl)c(C)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.3699114,6364 -35052,COc1cccc(OC)c1C(=O)Nc1ccc2c3c(cccc13)CC2,0,0.76817805,568 -35067,O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1,0,0.79108465,441 -35068,Cc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1,0,0.20470178,13691 -35103,CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2C)c2ccccc2)cc1,0,0.28536364,9277 -35117,CCC(C)NCCOCCOc1ccccc1-c1ccccc1,0,0.2309768,12046 -35156,Cc1ccsc1/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.303575,8497 -35171,COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.35810414,6703 -35203,COc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1,0,0.7564764,640 -35224,CC1CCCN(CCOCCOc2ccc(Cl)cc2Br)C1,0,0.23536919,11778 -35230,COc1ccc(C(=O)C(OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1,0,0.43803722,4692 -35234,CCOC(=O)c1cc2c(C)n(-c3ccc(C)cc3)c(C)c2ccc1=O,0,0.37704325,6170 -35235,CCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1,0,0.2963143,8816 -35236,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccccc1OC,0,0.14348531,17981 -35259,O=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1,0,0.49687958,3539 -35261,CC1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.06520833,22825 -35262,Cc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.43494424,4757 -35267,CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.43146023,4838 -35277,CCNC(=S)Nc1cccc(Cl)c1C,0,0.24189392,11395 -35285,CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1,0,0.3915527,5790 -35303,CCNC(=S)N1CC(C)OC(C)C1,0,0.12449555,19331 -35307,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1,0,0.32808027,7613 -35352,COc1ccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.76952654,562 -35365,CC(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.30378956,8489 -35368,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12,0,0.7635567,584 -35375,COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2cccc(O)c2)CC1,0,0.3297553,7557 -35393,CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1109144,20327 -35419,O=C(CN1C(=O)c2ccccc2C1=O)OC(C(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.38217694,6028 -35442,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccccc1Cl,0,0.3031802,8518 -35453,CCn1c(O)c(C=Nc2ccc(N3CCOCC3)c(Br)c2)c(=O)n(CC)c1=S,0,0.5095146,3314 -35457,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.42347723,5012 -35497,CC(=C/c1ccccc1)/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.75382376,659 -35500,Cc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)s1,0,0.48670053,3715 -35533,COc1ccc(S(=O)(=O)NN=C2CCCCC2)cc1,0,0.23548852,11766 -35540,COC(=O)CCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.0725078,22541 -35557,N#CCO/N=C(\c1ccccc1)c1ccncc1,0,0.28418237,9321 -35558,C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,0,0.44371024,4562 -35560,N/C(=N\OC(=O)c1ccccc1Cl)c1ccccc1,0,0.23159382,12006 -35587,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1,0,0.42559734,4966 -35611,O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1,0,0.4912213,3631 -35618,CN(Cc1ccccc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.40886852,5327 -35620,O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1,1,0.50755745,3342 -35631,Cc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.8055215,375 -35664,Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1C,1,0.8658978,139 -35700,COc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC,0,0.3974765,5643 -35703,COc1cc(NC(=S)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl,0,0.7177485,874 -35706,Clc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.77821714,513 -35717,CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.5022862,3429 -35737,COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1,0,0.4751702,3922 -35741,COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1,0,0.46062568,4193 -35742,O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.75689256,633 -35746,CN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.15789847,16900 -35757,CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,0,0.23166618,12001 -35761,O=C(/C=C/c1ccccc1Cl)NCc1ccccc1,0,0.13916776,18320 -35798,N/C(=N\OC(=O)c1ccc(F)cc1)c1ccccc1,0,0.28964517,9112 -35809,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1,0,0.2894561,9116 -35811,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1,0,0.27594405,9680 -35826,Cc1cccc(/C(N)=N/OC(=O)CCc2ccccc2)c1,0,0.24262734,11356 -35850,CC1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.26688784,10094 -35887,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0,0.42277533,5030 -35889,COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.15033905,17459 -35916,CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1,0,0.15766764,16922 -35933,CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1,0,0.8030757,384 -35935,COc1cccc(/C=N/Nc2ccc(S(=O)(=O)[O-])cc2)c1O,0,0.6106843,1869 -35964,Fc1ccc(NC(=S)N2CCCC2)cc1,0,0.15317489,17255 -35968,Cc1occc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.48203254,3795 -35987,Brc1ccccc1OCCOCCOc1cccc2cccnc12,0,0.6308901,1666 -35995,Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.39669028,5665 -36010,CCC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.3345716,7394 -36022,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1,0,0.55909544,2559 -36033,C=CCNC(=S)NNC(=O)COc1cccc(Cl)c1,0,0.1921918,14529 -36062,Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1,0,0.17984587,15358 -36072,Cc1ccc(SCCNC(=O)/C=C/c2ccccc2Cl)cc1,0,0.3347406,7387 -36079,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C,0,0.21305378,13164 -36087,CCOC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1N,0,0.47165453,3985 -36103,Cc1ccccc1OCC(=O)O/N=C(\N)Cc1cccs1,0,0.21214017,13221 -36108,CC(=O)Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.5617964,2517 -36109,COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC,0,0.5391636,2863 -36117,Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1,0,0.4903549,3647 -36121,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1,0,0.69999856,999 -36167,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2)c1C,0,0.29497638,8877 -36173,COC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.43036646,4857 -36229,CCc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)s1,0,0.4568911,4268 -36236,COc1cc(C=O)c(Br)cc1OCc1ccc(C)cc1,1,0.7566671,636 -36244,CCN(CC)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1,0,0.6768697,1204 -36250,C=C(C)CNC(=S)N/N=C\c1ccc2c(c1)OCO2,0,0.15255739,17302 -36263,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C,0,0.2411553,11441 -36267,C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,0,0.71729904,879 -36269,OCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1,0,0.53748554,2895 -36270,CN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,0,0.2141716,13095 -36295,COC(=O)C(=O)/C=C(\O)c1ccc(C)cc1,0,0.31127238,8220 -36317,S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1,0,0.7777416,516 -36367,CCOC(=O)Cc1csc(N/N=C\c2cccc(Br)c2)n1,0,0.55954444,2546 -36376,CCCCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.67279804,1234 -36397,Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1,0,0.2900595,9098 -36399,O=C(NCCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.120988205,19599 -36413,CCOP(=O)(OCC)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.23373216,11865 -36447,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Cl)cc1,0,0.50005466,3473 -36505,COc1cccc(C(=O)NC(=S)NCc2ccco2)c1,0,0.17973667,15370 -36516,Cc1ccc(CC(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.58927363,2151 -36522,COC(=O)c1ccc(N=NN2CCCCCC2)cc1,0,0.17173581,15911 -36529,CCOC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.48885038,3676 -36535,CC1CCCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1,0,0.14562236,17817 -36550,CC1(C)CC(CC(=O)Nc2nccs2)(c2ccccc2)CCO1,0,0.19712277,14190 -36552,CCCCc1nc2cc(N)c(C)nc2n1Cc1cccc(Cl)c1,0,0.7120067,908 -36561,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)CC(C)C,0,0.33566746,7350 -36583,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc(OC)c1OC,0,0.57048076,2380 -36585,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1,0,0.2753461,9705 -36593,COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(C)cc3)nnc2-c2ccncc2)cc1,0,0.05088638,23218 -36608,CCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.24959902,10999 -36610,CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1,0,0.6578841,1372 -36633,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.20108832,13912 -36687,CC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1,0,0.16971453,16058 -36688,CNC(=S)SCCOc1ccccc1C,0,0.26498854,10202 -36692,CC[n+]1c(/C=C(\C)Nc2ccccc2)sc2ccccc21,0,0.6937621,1046 -36713,CCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1OC,0,0.47380748,3948 -36723,O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.44497636,4538 -36728,Cc1ccc(Cl)cc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.32509914,7712 -36732,Cc1ccc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1,0,0.5091505,3319 -36737,Nc1cc(Cl)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.5837097,2221 -36746,C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccccc1O,0,0.65931225,1357 -36748,CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.79738224,413 -36755,O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Cl)c2)nc2ccccc12,0,0.8169324,327 -36776,CN(C)c1cccc(C(=O)NNC(=O)NC2CCCCC2)c1,0,0.06601333,22792 -36782,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CSc2ccccc2)cc1,0,0.4983753,3504 -36787,O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccco1,0,0.2579514,10591 -36796,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1,0,0.36027622,6629 -36802,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Cl)cc1,0,0.7742106,538 -36818,Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.5627544,2497 -36820,COc1cc(C(=S)NC2CCCCC2)ccc1O,0,0.28191236,9412 -36826,COCCCNC(=S)NNC(=O)c1csc2ccccc12,0,0.15435494,17164 -36830,Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.4891327,3671 -36837,CCCCc1ccc(NC(=S)Nc2cccnc2)cc1,0,0.2276011,12253 -36863,Cc1ccc(NC(=S)NC2CCCC2)cc1C,0,0.25741282,10618 -36899,COc1ccccc1CNC(=S)NC1CCCC1,0,0.16516872,16375 -36913,CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1,0,0.792436,435 -36915,COc1cccc(Nc2ccc(Nc3cccc(OC)c3)nn2)c1,0,0.49740252,3525 -36929,Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.50615436,3360 -36948,COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.41176853,5266 -36965,CCOc1cc(CNCc2cccs2)ccc1OCC(=O)NC(C)(C)C,0,0.18053705,15303 -36984,COc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1,0,0.6306691,1667 -36993,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.34189686,7152 -36995,COc1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(OC)c1,0,0.5776607,2281 -37003,CCCN1CCN(CCCNC(=S)Nc2ccc(OC)cc2)CC1,0,0.20922008,13402 -37012,Nc1ccc(-c2cc(-c3cccc(N)c3)nc(-c3ccccc3)n2)cc1,1,0.8651166,142 -37024,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1,0,0.63702905,1592 -37025,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccccc1,0,0.109963916,20380 -37026,CC1(C)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.27087164,9897 -37083,COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.3065752,8382 -37091,CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(Br)cc2)c2cc(Br)c(OC(C)=O)cc12,1,0.5587268,2568 -37095,O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1,0,0.3969125,5658 -37102,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N(CC)CC,0,0.1980719,14118 -37103,CCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.15352958,17234 -37109,CNc1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1,0,0.8765772,116 -37124,O=P(Cc1ccccc1O)(c1ccccc1)c1ccccc1,0,0.47685853,3888 -37125,COc1ccccc1CP(=O)(c1ccccc1)c1ccccc1,0,0.46658394,4089 -37133,Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1,0,0.22507134,12406 -37138,O=C(N/N=C/c1ccc[nH]1)c1ccccc1[N+](=O)[O-],0,0.27728075,9622 -37145,COc1cc(/C=C(\NC(C)=O)C(=O)NC(C)(C)CC(C)(C)C)ccc1OC(C)=O,0,0.20025355,13966 -37151,Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-],0,0.49288252,3606 -37160,CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2,0,0.4170527,5146 -37181,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.22554763,12370 -37184,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.3480052,6988 -37200,C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1,0,0.29640967,8812 -37208,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.7151271,895 -37209,COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1,0,0.82300025,298 -37211,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1,1,0.9224727,29 -37231,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18343286,15089 -37233,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21,0,0.23572963,11755 -37234,COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)ccc1Cl,0,0.4852116,3739 -37237,Cc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1,0,0.529183,3006 -37244,Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1,0,0.6516477,1438 -37258,CCCCCC(=O)NNC(=O)Nc1ccccc1,0,0.15780346,16909 -37278,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.1639692,16464 -37282,C/C(=N/NC(=O)C1COc2ccccc2O1)c1ccco1,0,0.2611696,10415 -37291,O=C(N/N=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cncc(Br)c1,0,0.77570534,527 -37300,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(O)cc2)c([N+](=O)[O-])cc1OC,0,0.37829593,6140 -37316,Cc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21929964,12773 -37333,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.5482745,2714 -37340,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)n1,0,0.35003147,6929 -37345,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1,0,0.49964643,3477 -37354,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1,0,0.22595981,12347 -37374,Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C,0,0.6578543,1373 -37408,Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1,0,0.7564747,641 -37414,COc1cc(NC(=O)CSc2ccccc2)c(C(=O)O)cc1OC,0,0.10131006,20921 -37418,Clc1ccccc1CSc1nncn1NC/C=C/c1ccccc1,0,0.28894266,9133 -37423,O=C(Nc1cccc2ncccc12)c1ccc(F)cc1,0,0.33521816,7369 -37434,Cc1c(C(=O)NCCCc2ccccc2)cccc1[N+](=O)[O-],0,0.23766972,11644 -37436,COc1ccc2nc(SCc3ccccc3)nc(C)c2c1,0,0.56867355,2404 -37441,O=C(/C=C/c1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.219409,12763 -37445,O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1,0,0.21253128,13200 -37450,COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br,0,0.4794655,3842 -37460,C=CCc1ccc(OCCOc2cccc3cccnc23)c(OC)c1,0,0.7290873,798 -37485,COc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1,0,0.7320395,776 -37526,O=C(NCc1ccccc1)c1cccc(COc2cc(Cl)ccc2Cl)c1,0,0.49852514,3501 -37531,CC1CN(C(=O)C(Sc2ccccc2)c2ccccc2)CC(C)O1,0,0.25586027,10678 -37550,CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCCCC2,0,0.75808764,622 -37559,CC(C)(C)NC(=O)c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1,0,0.26017135,10468 -37586,CCC(O)(C#CCN1CCCCC1)CC,0,0.19589618,14264 -37600,COc1ccccc1NC(=S)NCC1CCCO1,0,0.18648058,14900 -37602,CC12CCC(C(=O)N(c3ccc(Cl)cc3)C1=O)C2(C)C,0,0.27745777,9610 -37620,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.37455678,6237 -37625,Fc1cccc(NC(=S)NCc2ccccn2)c1,0,0.13164249,18803 -37636,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.13557537,18563 -37642,O=c1[nH]c2ccc(N/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3)cc2[nH]1,0,0.2303986,12076 -37649,Cc1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1,0,0.31309304,8137 -37650,Cc1ccccc1NC(=O)C1C2/C=C\CCCCC21,0,0.17549258,15661 -37678,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3ccc(F)cc3)S2)cc1,0,0.23460937,11817 -37698,Cc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1C,0,0.24426298,11274 -37701,Fc1cccc(COc2ccccc2CNc2ccccc2)c1,0,0.7705629,554 -37710,N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1,1,0.72569543,822 -37711,COc1cc(CNC(C)(C)C)cc(Br)c1OCc1cccs1,0,0.67731965,1196 -37764,CN1C(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2C1=O,0,0.32219076,7814 -37776,COC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)NC1c1cc(C)ccc1C,0,0.58652306,2193 -37802,CC(C)c1ccc(OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.47005916,4018 -37808,CC(C)CC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.14779791,17650 -37810,COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-],0,0.3219808,7821 -37839,Cc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1,0,0.5802304,2252 -37848,Cc1ccc(/C=C2\SC(N)=NC2=O)s1,0,0.60029733,1999 -37852,CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.23305309,11905 -37859,CCOC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.13117401,18830 -37870,CCOC(=O)c1ccc(NC(=S)NNC(=O)COC)cc1,0,0.20527516,13654 -37874,FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,0,0.3028539,8537 -37878,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cccs1,0,0.57897896,2268 -37882,O=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccc(Cl)cc1,0,0.6231852,1750 -37913,CCCCNC(=S)NC1CCCC1,0,0.23009908,12095 -37918,C=CCN(CC=C)C(=S)NCCc1ccc(OC)c(OC)c1,0,0.18503699,14984 -37934,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1,0,0.16352017,16499 -37937,O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1,0,0.60958046,1881 -37946,CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.23604432,11736 -37958,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-],0,0.387606,5904 -37993,O=C(O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.16349033,16500 -38009,COc1cccc2cc(C(=O)Oc3ccc(NC(C)=O)cc3)c(=O)oc12,0,0.3849254,5964 -38018,CCOc1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,0,0.32635614,7668 -38027,COc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC,0,0.139777,18277 -38043,CCC1CCC(c2nnc(-c3ccc(Br)cc3)o2)CC1,0,0.24368623,11304 -38048,COCCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.6396547,1560 -38061,COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1,0,0.21682175,12924 -38068,CCCCOC(=O)Nc1nnc(SCCOc2ccc(C)cc2)s1,0,0.2665762,10109 -38073,CCCCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCCC)C(=O)C2C31,0,0.29868257,8720 -38084,CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-],0,0.77782774,515 -38085,Cc1cc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2cc1C,1,0.81794953,321 -38096,COc1ccc(CNC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.2681088,10031 -38112,O=C(N/N=C/C1CC=CCC1)c1ccc(Cl)cc1O,0,0.29159307,9039 -38116,CCNC(=S)NS(=O)(=O)c1ccc(C)cc1,0,0.2028093,13796 -38120,COCCCNC(=S)Nc1ccc2c(c1)OCCO2,0,0.18912405,14725 -38134,COc1ccc(OC2C(=O)N(Cc3ccc(F)cc3)C2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.6684174,1265 -38139,COc1ccc2nc(N3C(=O)CC(C(C)c4ccccc4)C3=O)sc2c1,0,0.413383,5226 -38141,COc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC,0,0.65982026,1353 -38147,CCOC(=O)c1cccc(-c2ccc(C=O)o2)c1,0,0.5948102,2069 -38148,COC(=O)C(Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)c1ccccc1,0,0.6357876,1604 -38183,Cc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.22303241,12531 -38186,Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(N)=O)c1C,0,0.8954446,72 -38188,Cc1ccnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.20305881,13776 -38237,Cc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.41080788,5289 -38238,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccccc12,0,0.48835763,3687 -38248,CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.22873126,12176 -38278,O=C(Nc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.4001779,5554 -38285,CCOc1ccccc1C(=O)Nc1ccccc1-c1ccccc1,1,0.6557832,1390 -38301,O=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1,0,0.1534339,17244 -38309,CCC(SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1,0,0.64727694,1493 -38343,O=C(NCCc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.51507276,3234 -38352,COc1cc(NC(=S)NCc2ccco2)cc(OC)c1OC,0,0.33662122,7310 -38353,CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.49372438,3593 -38375,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.5746858,2322 -38396,COc1cc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1OC,0,0.51567304,3228 -38410,Cc1ccc(N(NC(=O)C(O)(c2ccccc2)c2ccccc2)C(=O)CCl)cc1,1,0.8912676,82 -38413,CCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1,0,0.41033015,5298 -38421,Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1,0,0.54358035,2788 -38432,COc1ccc(CC(=O)NNC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-c2ccccc2)cc1,0,0.19637118,14242 -38443,O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.59557104,2060 -38444,Cc1cc(C)nc(SCC(=O)N/N=C/C=C/c2ccccc2)n1,0,0.42032385,5077 -38451,CCCCN=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.3488913,6967 -38452,COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1,0,0.6518863,1432 -38453,CN=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.26868883,9992 -38459,Cn1cccc1CC(=O)N/N=C/C(Cl)=C/c1ccccc1,0,0.46857408,4041 -38463,Cn1cccc1CC(=O)N/N=C/C=C/c1ccco1,0,0.2928113,8958 -38492,CC(/C=N/NC(=O)CSc1nc2ccccc2n1C)=C\c1ccco1,1,0.7085806,931 -38495,Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)cc1,0,0.16909446,16100 -38502,O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccc(Cl)cc21,0,0.33300638,7449 -38521,Cc1cccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c12,0,0.37594715,6190 -38525,Cc1cccc(C(=O)NC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1,0,0.5194576,3165 -38536,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(NC(=O)c1ccccc1F)C(F)(F)F,0,0.2906976,9074 -38563,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C,0,0.20580436,13614 -38589,O=C(O)CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.06374303,22878 -38593,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2C)cc1,0,0.49425521,3580 -38602,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2ccccn2)cc1,0,0.24758203,11104 -38617,COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1O,0,0.44399524,4554 -38625,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1OC,0,0.6760708,1208 -38626,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1,0,0.67991436,1170 -38629,Cc1cc(C)cc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(C(=O)NCc2ccccc2)c2ccc(C)o2)c1,0,0.62551975,1714 -38642,CCC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.15120047,17403 -38651,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3cccc(C)c3)n2)CC1,0,0.4849902,3742 -38655,COC(=O)CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.28726387,9195 -38673,Cc1cccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)c1,0,0.081672266,22120 -38676,NNC(=O)c1cccc(COc2ccc(Br)cc2)c1,0,0.32286435,7799 -38710,CC(C)c1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.22786291,12234 -38718,CCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,0,0.37323323,6276 -38728,Cn1c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.2331645,11896 -38735,Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)c(C)o1,0,0.6315945,1658 -38746,CCOc1ccc(C(CC(=O)O)NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.5397579,2854 -38750,N#C/C(=N\Nc1ccccc1)C(=N)N1CCOCC1,0,0.116619244,19912 -38772,Cc1ccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)cc1,1,0.6929908,1052 -38779,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)cc3)ccc21,0,0.37949502,6105 -38793,Cc1cccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)c1,1,0.6831998,1141 -38804,CCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.1746113,15721 -38806,O=c1oc2ccccc2c(NCc2ccccc2F)c1[N+](=O)[O-],0,0.48774222,3694 -38832,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1,1,0.80242753,388 -38872,Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1,0,0.418083,5128 -38877,COc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1,0,0.7991924,406 -38911,Cc1ccsc1/C=N/NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.32297775,7791 -38918,Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1,0,0.21462704,13067 -38919,COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1,0,0.3528341,6860 -38937,Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccn1,0,0.3968055,5660 -38939,O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.376138,6186 -38940,CNCCCCOc1ccccc1-c1ccccc1,0,0.40981975,5310 -38942,Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1,0,0.29096183,9065 -38959,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1,0,0.4564826,4277 -38960,Cc1ccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)nc1,0,0.42649746,4946 -38963,NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.4438742,4557 -38987,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1,0,0.24769087,11101 -38988,Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.49535668,3563 -38998,O=C(Nc1ccc(F)cc1)c1ccc(COc2ccccc2)cc1,0,0.43546456,4744 -39011,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1,0,0.5449378,2772 -39027,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,1,0.88130015,103 -39048,O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1COc2ccccc2O1,1,0.84405565,226 -39054,O=C(CCSc1ccccc1)NCCSCc1ccccc1,0,0.23965342,11527 -39067,COc1ccc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.1868904,14868 -39072,COc1cccc(-c2nnn(C/C(N)=N/O)n2)c1,0,0.13867898,18355 -39077,Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)c2c1,0,0.5815377,2240 -39116,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(CO)C(O)C(O)C1O,0,0.4665299,4091 -39131,NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.28219274,9405 -39132,Nc1ccc2nc(CCc3ccccc3)[nH]c2c1,0,0.55925333,2556 -39149,CC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.39346176,5747 -39163,CCOc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,0,0.8946964,76 -39177,Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1,0,0.7622134,593 -39184,COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)O)c1,0,0.13171776,18800 -39207,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.42251655,5041 -39210,Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.30284217,8539 -39231,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1,1,0.8176764,324 -39238,Cc1ccccc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.13614699,18526 -39250,N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1ccccc1,0,0.734589,765 -39259,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccco1,0,0.1976574,14148 -39263,COc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1,0,0.560054,2541 -39284,Oc1ccc(Br)cc1C=Nc1ccc2[nH]ncc2c1,0,0.7256735,823 -39326,COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1OC,0,0.2590343,10534 -39330,COc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1,0,0.38560596,5943 -39335,COc1ccc(CCn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1OC,0,0.5262828,3055 -39364,O=C(CCCO)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O,0,0.082990706,22029 -39389,CC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.18610166,14929 -39391,COc1ccc2c(CCNC(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c2c1,0,0.28294826,9369 -39425,Cc1c(C(=O)Nc2ccccc2)sc2nc[nH]c(=O)c12,0,0.4340383,4778 -39429,O=S(=O)(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1,1,0.38583353,5935 -39447,N#CC1(C#N)C(C(N)=O)C1c1ccc(Cl)cc1,1,0.22326088,12512 -39468,Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1,0,0.61621,1817 -39494,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1,0,0.6970422,1018 -39497,CCCCC(=O)N/N=C/c1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O,0,0.10606196,20641 -39507,CCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.058094244,23047 -39511,CC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.25542352,10707 -39514,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1cccnc1,0,0.45112404,4392 -39527,COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c(OC)c1,0,0.85697365,175 -39541,CC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.19600463,14258 -39552,Cn1c(-c2ccc(F)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5112691,3292 -39570,COc1ccc(CCNC(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)cc1OC,0,0.34119278,7178 -39616,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1,0,0.35307974,6852 -39626,CCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.37862596,6128 -39629,Cc1cccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c1,0,0.522349,3118 -39633,CCN(CCO)c1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1,0,0.5004589,3468 -39655,CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O,0,0.69412434,1043 -39666,CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.59889996,2014 -39694,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6899278,1084 -39706,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCC(C)CC2)n1,0,0.2148547,13054 -39719,COc1ccc(OCC(=O)Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1,0,0.5029777,3417 -39744,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1,0,0.32831097,7602 -39763,COc1ccc(/C=C2\N=C(C)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.41971493,5088 -39764,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3)C(=N)N2O1,0,0.69859195,1007 -39766,O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1,0,0.5153011,3230 -39771,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccs2)n[nH]1,0,0.41649008,5162 -39781,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)n[nH]1,0,0.4786329,3858 -39788,O=c1[nH]c2nc(SCc3ccccc3)ncc2c(=O)n1-c1ccc(Cl)cc1,0,0.29630384,8817 -39798,Cc1ccc(-n2c(O)c(/C=C3/C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=O)cc1,1,0.88812804,89 -39819,Cc1ccc(/C=N/NC(=O)Cc2cccn2C)s1,0,0.2532143,10804 -39847,Cn1c(CC(=O)Nc2ccccc2)c(Sc2ccccc2)c2ccccc21,0,0.68928427,1088 -39877,COC(=O)c1ccc(N=NNc2ccc(C(=O)OC)cc2)cc1,0,0.34010282,7215 -39893,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O,0,0.57704383,2288 -39931,O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1,1,0.8772678,114 -39959,Cc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2o1,0,0.57079154,2374 -39973,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)c(C)c1,0,0.3124601,8158 -39987,CC(C)CN1CN(Cc2ccccc2)CNC1=S,0,0.2099226,13368 -39996,COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O,1,0.7845375,472 -39998,CCN1CNC(=S)N(Cc2ccccc2)C1,0,0.2350428,11793 -40007,Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1,0,0.34768388,7001 -40041,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.15136084,17385 -40075,CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19463311,14353 -40085,O=[N+]([O-])c1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.23845948,11596 -40136,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1c[nH]c2ccccc12,0,0.4752806,3920 -40138,Cc1ccc(C)c(N2CN(Cc3ccco3)CNC2=S)c1,0,0.3457772,7044 -40150,CCN(CC)C(=S)SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.6265538,1699 -40161,Clc1cccc(OCCN2CCNCC2)c1,0,0.31359333,8120 -40169,Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.49924707,3486 -40191,Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O,0,0.22675171,12301 -40205,CCOC(=O)/C(C#N)=C/c1c(OCC)n(CC)c2ccccc12,0,0.35422036,6815 -40268,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.32694164,7645 -40276,O=C(/C=C/c1cccs1)Nc1ccc([N+](=O)[O-])cc1,0,0.4711095,3997 -40280,COc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.523926,3088 -40307,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccncc2)c1,0,0.12814404,19065 -40317,CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21,0,0.8213653,306 -40321,COC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl,0,0.67980486,1174 -40333,O=C(NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1,0,0.3786565,6127 -40336,FC(F)(F)c1ccc(Cl)c(NC(=S)NC2CC2)c1,0,0.30526376,8432 -40349,Cc1cccc(NC(=S)NCCc2c[nH]c3ccccc23)c1,0,0.3919983,5781 -40359,Cc1cc(C)c(NC(=S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1,0,0.5437114,2782 -40360,CC(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,0,0.33180502,7491 -40377,C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.4195616,5095 -40396,OC(c1ccccc1)(c1ccccc1)c1ccncc1,0,0.42039642,5074 -40403,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.14008589,18241 -40405,O=c1oc2ccc(Cl)cc2cc1-c1ccccc1,0,0.7664002,573 -40409,CCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccco1,0,0.24554831,11205 -40416,Cc1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1,0,0.16511731,16385 -40420,Cc1cc(C)cc(C(=O)NN2CCOCC2)c1,0,0.18380916,15062 -40434,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1,0,0.68971336,1087 -40453,CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.18542479,14959 -40455,CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl,0,0.21365689,13125 -40456,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1,0,0.56757647,2426 -40473,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.30315983,8519 -40495,CC(NC(=O)/C=C/c1ccc(Br)cc1)c1ccccc1,0,0.5223686,3117 -40504,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.16201907,16601 -40536,CC(SCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1,0,0.50560486,3368 -40539,COc1ccc(NC(=O)c2ccc(C)o2)c([N+](=O)[O-])c1,0,0.288442,9152 -40555,Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Cl)c3)cc2)cc1,0,0.60274386,1965 -40563,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1,0,0.50441086,3390 -40564,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.12916622,18990 -40570,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(C)cc2)cc1,0,0.30641377,8387 -40571,Cc1ccc([N+](=O)[O-])c(OCCN2CCCCCC2)c1,0,0.27588168,9682 -40578,Cc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.23787709,11630 -40584,COC(=O)c1sc(S(=O)(=O)Nc2ccc(Br)cc2)c(C(=O)OC)c1C,0,0.3756375,6200 -40585,Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.77173615,547 -40597,COc1ccc(CCC(C)Nc2ccccc2F)cc1,0,0.3481798,6983 -40617,CC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1,0,0.24050884,11477 -40634,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O,0,0.5989026,2013 -40638,Cc1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c(C)c1,0,0.80798095,366 -40681,O=C(Cc1ccccc1Cl)NCCCn1ccnc1,0,0.1886129,14761 -40692,O=[N+]([O-])c1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.4680961,4056 -40699,Cc1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.324386,7735 -40711,COc1ccc(S(=O)(=O)NN(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.36440766,6522 -40717,COc1ccc(N/C=C\C(=O)c2ccc(Br)cc2)cc1OC,0,0.5364406,2915 -40750,Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2565061,10648 -40751,COc1ccc(CCN(C)CCC(=O)Nc2ccc(C)cc2)cc1OC,0,0.1791045,15404 -40766,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.43423754,4774 -40772,CCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.30315048,8520 -40795,COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2,0,0.8385205,245 -40841,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1,1,0.638424,1572 -40852,CC(C)OC(=O)NC(c1ccccc1)C(Cl)(Cl)Cl,0,0.35634103,6756 -40858,O=C(N/N=C/c1ccc(Br)o1)c1cccnc1,0,0.28294995,9368 -40879,CCOC(=O)CCC(NC(=O)CCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.098789126,21074 -40886,COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6127587,1848 -40913,Oc1ccccc1/C=N/Nc1ncc(Br)cn1,0,0.5648789,2469 -40914,Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1,0,0.21975133,12737 -40985,CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.25152934,10888 -41004,CC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1,0,0.36884248,6393 -41011,O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.1879436,14802 -41022,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1,0,0.17853218,15442 -41024,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NNC(=O)c1ccc(OC)cc1,0,0.1576858,16918 -41031,COc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1,0,0.49832353,3507 -41047,CC1=C(C)C(c2ccccc2)NC(=S)N1,0,0.25496566,10726 -41049,CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1,0,0.46547264,4112 -41075,CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1,0,0.25578663,10683 -41108,O=C(NCc1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.18181044,15210 -41112,CC(=O)/C=C/n1c(=S)oc2ccccc21,1,0.524212,3083 -41119,Cc1cc(Cl)ccc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.1207088,19626 -41120,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.2817269,9422 -41133,COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1,0,0.14413646,17922 -41136,CCOC(=O)C(/C(C)=N/NC(=O)C1CC1c1ccccc1)C(C)C,0,0.22108811,12655 -41138,Cc1cccc(N2CCN(C(=S)NCCc3ccccc3)CC2)c1C,0,0.28340542,9353 -41141,CC1CC(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.24870409,11048 -41143,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.19484304,14338 -41148,Cc1ccc(Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.3154426,8059 -41162,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1cccnc1,0,0.47027525,4014 -41168,COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)cc2c1,0,0.49012837,3652 -41206,Cc1nc([N+](=O)[O-])c(Sc2nc3ccccc3n2C)n1Cc1ccccc1,1,0.6536861,1415 -41211,Cc1ccsc1/C=N/NC(=O)Cn1cnc2ccccc21,0,0.24969831,10995 -41224,CCOC(=O)CCC(NC(=O)CCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.1656107,16340 -41237,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccs1,0,0.32296094,7792 -41238,CC1CN(C)C(C)C/C1=N/OC(=O)c1ccccc1,0,0.142029,18091 -41245,COCC(O)CNc1ccccc1,0,0.1712354,15941 -41251,O=C(NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccco1,0,0.31503892,8069 -41267,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccccc1,0,0.62242895,1755 -41294,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1,0,0.15738736,16946 -41295,CCCCNC(=O)c1cc([N+](=O)[O-])[nH]n1,0,0.11190108,20250 -41304,CCC(NC(=S)Nc1ccccc1)C(=O)O,0,0.23333837,11887 -41351,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1,0,0.512966,3265 -41423,CCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3)c3ccccc3O2)cc1,0,0.78511935,468 -41434,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cccc(C)c3[nH]c2=O)c1,0,0.4104499,5297 -41457,Cn1cc(C(=O)Cc2ccccc2)c2ccccc21,0,0.3884285,5875 -41458,N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.3774509,6163 -41466,O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCCOc1ccccc1,0,0.46743244,4069 -41496,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccccc1,0,0.7761845,524 -41523,CCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.26111042,10419 -41547,Cc1cc(=O)n2ccsc2n1,0,0.20269842,13806 -41636,Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C,0,0.4702959,4013 -41672,Cc1cc(N)ccc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.33082223,7528 -41676,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cccnc1,0,0.1936565,14421 -41686,CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC,0,0.5992668,2010 -41696,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(Cl)cc1,0,0.2986596,8724 -41710,COc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1,0,0.64821523,1478 -41726,CC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.56407225,2479 -41728,O=C(Nc1ccccc1)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1,0,0.2715084,9864 -41730,CCOc1cc(NC(=S)NCCCOC)c(OCC)cc1NC(=O)c1ccco1,0,0.30553004,8416 -41747,CCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,0,0.3422318,7143 -41754,CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.60219425,1975 -41760,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10887471,20445 -41762,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccccc2)CC1,0,0.10840665,20474 -41767,CN1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2cccs2)CC1,0,0.16878325,16123 -41780,COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.57932144,2266 -41783,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)CC,0,0.35838455,6690 -41785,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.13940766,18303 -41786,O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)Cc1ccccc1,0,0.34448415,7080 -41788,CC(C)C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.11582694,19967 -41794,Cc1ccccc1C(=O)N/N=C1/SCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.28525293,9280 -41809,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1,0,0.34717956,7011 -41848,COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,0,0.26974675,9945 -41855,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl,0,0.63665664,1597 -41858,CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1O,0,0.482181,3790 -41860,O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccccc1,0,0.3523863,6865 -41861,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2)s1,0,0.49026233,3649 -41864,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.17089644,15967 -41879,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.095049776,21331 -41889,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccccc1F)NC1CCCCC1,0,0.23901562,11561 -41895,CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1,0,0.56750077,2427 -41897,Cc1c(N/N=C(\C#N)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.41521308,5193 -41898,CCOC(=O)CN1C(=O)CN(c2ccc(C)c(C)c2)C1=O,0,0.14939423,17520 -41925,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.40317976,5480 -41937,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nn1,0,0.46505076,4122 -41947,COc1ccccc1NCC(=O)N/N=C(\C)c1ccc(Br)s1,0,0.31452966,8087 -41958,Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,0,0.35986385,6643 -41962,Cc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)c1,0,0.43203208,4820 -41983,COc1cccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.22334582,12509 -41984,Cc1ccccc1C(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.4108645,5287 -41986,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.45571712,4292 -41987,CONc1nc(NC(C)(C)C)nc(OCC#N)n1,0,0.30997527,8271 -41993,CC(/C=C/c1ccc(N(C)C)cc1)=N/N=C1/NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1,1,0.7749133,534 -42006,Cc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C,0,0.5680736,2416 -42012,COc1cccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.20929487,13396 -42041,CCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,0,0.71362543,902 -42060,C=CCC(C)(NCc1ccccc1)c1ccc(C)cc1,0,0.4503305,4420 -42064,COc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-],0,0.24522403,11227 -42073,Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1,0,0.35221604,6868 -42085,Cc1ccc(CNC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.26117918,10412 -42139,CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C,0,0.24951065,11014 -42156,Fc1ccccc1/C=C/c1ccc2ccccc2n1,0,0.8827954,99 -42168,Cc1ccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.36900714,6384 -42171,CCOC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.17943417,15384 -42173,O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.3748807,6225 -42183,CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1,0,0.7337629,768 -42185,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.19870701,14078 -42210,COc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.11312068,20170 -42231,C=CCC(CC=C)(NC(=O)c1cccc(C)c1)c1ccccc1,0,0.34108913,7184 -42265,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1,0,0.06969898,22655 -42285,C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccnc1,0,0.17085959,15971 -42290,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1,0,0.50246084,3426 -42300,CC(C)CCC(O)(CCC(C)C)C(=O)NN1CCCCC1,0,0.21347266,13144 -42306,Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1,0,0.44192454,4607 -42323,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1,0,0.14954047,17510 -42340,CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CC)c2ccc(Cl)cc21,0,0.6480547,1482 -42351,COc1ccccc1/C=N/NC(=O)CC(=O)NCc1cccnc1,0,0.105661325,20664 -42358,CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1,0,0.5765577,2293 -42386,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.25915334,10527 -42389,CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1,1,0.7119579,910 -42424,Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3ccccc3C)n2C)cc1,0,0.14371127,17957 -42454,CC1S/C(=N/N=C2CCCCC2)NC1=O,0,0.21209925,13228 -42481,Cc1nn(CCCC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.18079147,15289 -42501,Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1,0,0.6163163,1815 -42514,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1,0,0.47806388,3864 -42518,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.54537475,2765 -42521,O=C(/C=C/c1ccccc1)Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.3786781,6126 -42538,CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCCO)c2c1N,0,0.6100655,1876 -42547,COc1ccc(C(=O)Nn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1,0,0.3961958,5676 -42566,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.44555992,4530 -42597,CC(C)NC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.455947,4290 -42621,O=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl,0,0.554359,2630 -42633,Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.19238526,14511 -42639,COc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC,0,0.77303535,542 -42659,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Br)cc2)c1,0,0.81949276,311 -42663,Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C,0,0.2276089,12252 -42664,Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1,0,0.5743941,2324 -42679,CC(/C=N\NC(=O)c1cc(C)oc1C)=C\c1ccccc1,0,0.6760407,1209 -42680,N#C/C(=C\c1cccs1)C(=O)NCc1cccnc1,0,0.28279543,9378 -42717,COc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC,0,0.43563643,4742 -42718,COc1cc(CN2CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc(OC)c1OC,0,0.523486,3097 -42726,COC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1,0,0.09646761,21233 -42736,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c(C)c1,0,0.25724834,10622 -42738,O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1,1,0.85467094,183 -42754,COc1ccc(N(C)C(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1,0,0.82628757,283 -42755,O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1,0,0.266956,10088 -42772,CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1OC,1,0.50560373,3369 -42782,CCOC(=O)N/N=C\c1sccc1C,0,0.21578266,12979 -42797,COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)OC,0,0.82033855,310 -42816,CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.15019663,17470 -42819,CN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.13802268,18407 -42878,CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1,0,0.6622018,1333 -42918,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccc(C)c(C)c3)C(=N)N2O1,0,0.67141813,1242 -42925,C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.351966,6872 -42936,COc1ccccc1C(=O)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.53679156,2906 -42944,Cc1ccc2nc(-c3ccco3)c(Nc3ccccc3)n2c1,0,0.81793714,322 -42946,CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.30267456,8547 -42959,CCOC(=O)C1CN(C(C)(C)C)C(=O)C1=O,0,0.13615331,18525 -42982,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.11816821,19801 -43011,COC(=O)NNC(=O)C1CCC(C)CC1,0,0.05890073,23027 -43044,CC(C)c1nn2c(=O)cc(O)nc2s1,0,0.25140747,10895 -43082,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5ccc(C)c(C)c5)(C4)C2)C3)n1,0,0.13280891,18719 -43090,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1,0,0.67831796,1188 -43096,CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.114788756,20032 -43107,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)cc1,0,0.46868247,4038 -43126,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1ccccc1[N+](=O)[O-],0,0.14043957,18213 -43149,Cc1c2ccccc2nc2c(F)c(NC(C)C)c(F)c(F)c12,0,0.782696,482 -43156,CCOP(=O)(OCC)C(Nc1ccccn1)c1ccccc1,0,0.29890665,8709 -43157,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.28488046,9299 -43175,Cc1cccc(C(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.15644261,17021 -43181,COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1,0,0.47299734,3963 -43185,CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)OC1=O,0,0.11737227,19859 -43208,COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2,0,0.75953674,614 -43219,CC(NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.23177812,11990 -43226,CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccc(OC)c(OC)c1,0,0.46787107,4064 -43237,CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC,0,0.27939227,9528 -43247,Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCCCOC(C)C,0,0.5618156,2516 -43248,CCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C,0,0.55751616,2585 -43261,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccs2)c1,0,0.28865835,9137 -43269,Cc1ccccc1NCC(=O)N/N=C\C=C\c1cccc([N+](=O)[O-])c1,0,0.50538564,3372 -43279,CCOc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.18822087,14781 -43288,Cc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1,0,0.6926208,1058 -43289,CC(=O)Oc1c(C)cc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.5656148,2454 -43304,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,0,0.77928233,509 -43315,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)OCc2ccc(OC)cc2)cc1,0,0.25145972,10891 -43327,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1,0,0.10016721,20993 -43330,O=C(c1ccc(F)cc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.53092945,2982 -43333,COc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.21560585,13002 -43334,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21,1,0.82650554,282 -43349,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1cccnc1,0,0.41338122,5228 -43355,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.20853937,13432 -43367,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC,0,0.7804202,503 -43387,Cc1cccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)c1,0,0.11793971,19811 -43388,CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])o1,1,0.531504,2974 -43398,CCCC(O)(CCC)C(=O)NN(C(=O)CCl)c1ccccc1,1,0.60807335,1903 -43403,CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)OC1=O,0,0.10515827,20690 -43424,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccs1,0,0.12561317,19254 -43425,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.24373166,11300 -43429,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(C)cc(C)c2)CC1,0,0.09763946,21157 -43455,Cc1cc(=O)[nH]c(N/N=C/c2sccc2C)n1,0,0.37189785,6304 -43480,COc1ccc(NC(=O)C(c2ccccn2)N(C(C)=O)c2ccc(C)cc2)cc1,0,0.24506554,11235 -43495,CCCCC(CCC(=O)NNC(=O)Cc1ccccc1)C(=O)O,0,0.09513539,21328 -43512,CCCCN(CC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.048755474,23257 -43515,Cc1[nH]nc(SCC(=O)NCc2ccccc2)c1[N+](=O)[O-],0,0.12641038,19193 -43530,CC(C)c1ccc(-n2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)cc1,1,0.888671,88 -43545,CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.15920012,16793 -43590,COc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.2345624,11820 -43593,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2(C)C)cc1,0,0.23035203,12081 -43626,Clc1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.35521632,6788 -43629,S=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1ccco1,0,0.17431994,15752 -43640,CCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.52875483,3011 -43656,CCc1cccc(NC(=O)NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)c1,0,0.15649033,17016 -43658,CCOc1ccc(OCC)c(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1,0,0.24734627,11118 -43660,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1C,0,0.19825877,14104 -43662,CCC(C)NC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.06737128,22738 -43667,Cc1ccccc1NC(=S)N(CCCN1CCC(C)CC1)Cc1ccco1,0,0.24128515,11433 -43694,O=C(CNc1ccccc1)N/N=C/c1c[nH]c2ccccc12,0,0.53027356,2989 -43711,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Cl)cc2)n2nc(C(=O)OC(C)C)nc2N1,0,0.41675144,5155 -43744,Cc1nc([N+](=O)[O-])nn1C12CC3CC(CC(Cl)(C3)C1)C2,0,0.21081114,13309 -43769,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccc(OC)cc1,0,0.4671961,4077 -43788,CCOC(=O)CC(NC(=O)c1cc2cc(Br)ccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.45107996,4396 -43797,CCOCCCNC(=O)c1cc(Sc2ccc(C)cc2)nc2ccccc12,0,0.51277894,3268 -43812,Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl,0,0.49780348,3514 -43813,CCOC(=O)C1C(=O)C=C(Nc2ccccc2F)CC1c1ccccc1,0,0.323019,7789 -43852,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(C)c1,0,0.17740972,15520 -43861,Cc1cccc(CCNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.06615467,22786 -43876,COc1cccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1,0,0.5549689,2621 -43878,CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21,1,0.81620437,329 -43893,C=CCn1c(O)c(N=NC(=O)OCC)c2ccccc21,0,0.16063763,16701 -43908,CCOc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C,0,0.39760664,5639 -43920,Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1,1,0.8586466,168 -43931,CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O,0,0.6181795,1796 -43963,CCOCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.64827454,1475 -43970,Cc1cccc(C)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.19518462,14314 -43979,O=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2,0,0.3768806,6177 -44013,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccccc2C)CC1,0,0.028841322,23418 -44028,O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)c(Cl)c1,0,0.24440861,11272 -44046,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1,0,0.0836389,22002 -44069,COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1,0,0.74036545,739 -44086,Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O,0,0.25155714,10887 -44088,O=C(NCCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.2565103,10647 -44100,COCCn1c(-c2ccccc2Cl)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.3275885,7630 -44134,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.2833364,9356 -44154,COCCn1c(-c2ccccc2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.38844493,5874 -44164,CCOc1ccc(/C=N/NC(=O)c2c(C)n(C)c3ccc(OC)cc23)cc1,1,0.7440901,718 -44186,CCOc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1,0,0.5270191,3041 -44188,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.16495007,16401 -44196,NNC(=O)CN1C(c2ccccc2Br)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.79308677,432 -44207,CCCCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl,1,0.4420774,4600 -44254,Cc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c(C)c1,0,0.25539756,10709 -44256,CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2,0,0.7273224,811 -44261,Cc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1,1,0.83876425,243 -44265,COc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.75425905,655 -44296,Nc1ccccc1OCP(=O)(c1ccccc1)c1ccccc1,0,0.522136,3125 -44301,Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1,1,0.8392958,239 -44302,COc1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.52668905,3047 -44315,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc(-c2ccccc2)cs1,0,0.6947169,1037 -44326,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC,0,0.6588106,1365 -44344,COc1ccc2c(c1)CCN(C(=O)CCl)C2C1C(=O)CCCC1=O,0,0.7241951,839 -44347,Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)c(C)c1,0,0.14523108,17840 -44353,Cc1oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1,0,0.2848546,9300 -44358,CCc1cc(=O)oc2cc3occ(-c4ccc(OC)c(F)c4)c3cc12,1,0.7022954,983 -44388,Cc1c(C(=O)O)oc2c1/C(=N\O)CC(C)(C)C2,0,0.10772342,20535 -44399,Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1,0,0.27945054,9525 -44402,N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1,0,0.7276274,808 -44415,CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCC2,0,0.67094743,1248 -44419,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1,1,0.82440233,290 -44449,C=CCn1c(O)c(N=NC(=O)OC(C)(C)C)c2ccccc21,0,0.21260911,13196 -44474,CCCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1,0,0.63066804,1668 -44485,N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1,0,0.20128809,13901 -44494,CCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1,0,0.48392358,3757 -44510,CSc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3,0,0.7464823,703 -44528,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.7252107,827 -44532,O=C(NCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.12620223,19209 -44552,Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1,0,0.6062412,1923 -44560,CCCCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],1,0.5893676,2150 -44589,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1OCc1ccccc1,0,0.6504923,1448 -44609,Cc1ccc2[nH]c(C(=O)O)c(NC(=O)c3ccccc3[N+](=O)[O-])c2c1,0,0.12930623,18978 -44613,COc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-],0,0.25365284,10775 -44618,COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1,0,0.52952,3003 -44625,Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2cccs2)c1,0,0.7972071,414 -44637,O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1,0,0.570441,2381 -44645,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccnc1,0,0.47027525,4015 -44672,O=[N+]([O-])c1ccc2nc(SCc3cn4ccccc4n3)[nH]c2c1,0,0.5358615,2924 -44679,CC(C)CCOc1ccc(C2=NNC(=O)CC2)cc1,0,0.34379098,7102 -44681,O=C(CCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.108801074,20450 -44714,CCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C,0,0.4527086,4352 -44722,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21,1,0.6754052,1213 -44724,C/C(=N\NC(=O)C(c1ccncc1)N1CCOCC1)c1ccc(Br)cc1,0,0.20980373,13371 -44728,COC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F,0,0.4177563,5133 -44737,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1cccnc1,1,0.51427835,3241 -44750,COc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.26109436,10420 -44759,CCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.34094837,7189 -44772,CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-],0,0.47627094,3902 -44781,CC(C)C1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1,0,0.56776124,2422 -44800,O=C(O)CCCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O,0,0.30751094,8346 -44801,CCCCNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1,0,0.24645035,11159 -44804,O=C(O)CCCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O,0,0.21452017,13073 -44824,CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.41549268,5185 -44826,O=C(O)c1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1,0,0.14151616,18128 -44837,Cc1ccc(CN(Cc2ccc(C)o2)C(=S)NCC(=O)O)cc1,0,0.21361575,13128 -44838,CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.8428096,229 -44844,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F,1,0.39179114,5784 -44853,Cc1ccc(-n2c(=S)[nH]c3nc4c(cc3c2=O)COC(C)(C)C4)cc1,0,0.351821,6874 -44855,COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC,0,0.80423355,381 -44856,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C2)c1,0,0.8868488,91 -44874,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccs1,0,0.47806388,3865 -44895,Cc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1,0,0.47726434,3875 -44903,CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CCC2,0,0.6822585,1149 -44909,COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.14193338,18096 -44924,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccs1,0,0.39545768,5696 -44926,COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC,0,0.7836238,478 -44935,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1Cl,0,0.7244558,835 -44936,CCN1CCCC1CNCc1cccc(OC)c1OCc1ccccc1,0,0.35342202,6839 -44943,Cc1cccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12,0,0.26267233,10322 -44952,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1,0,0.6799812,1168 -44953,CCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.5033935,3409 -44958,N#CC(Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1,0,0.33568618,7348 -45052,CC12CCCCC1N(O)C(=O)C(=O)N2O,0,0.13649711,18509 -45056,O=C(NCCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.220512,12685 -45080,CC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.34056684,7204 -45083,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O,0,0.51338077,3261 -45095,O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.3935585,5743 -45097,CC(C)CN(CC(C)C)CC(O)COc1ccc([N+](=O)[O-])cc1,0,0.28705633,9206 -45115,C=CCn1c(O)c(C(C)=NCCC(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.26450992,10224 -45141,COc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1,0,0.5446042,2776 -45153,O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12,0,0.36632633,6472 -45154,COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21,0,0.23362894,11872 -45156,Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.45060515,4407 -45163,CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1,1,0.87703,115 -45180,Cc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1,0,0.37502927,6218 -45194,COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC,0,0.54329014,2795 -45195,O=C(NCCCn1ccnc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.075158864,22434 -45196,COC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21,0,0.27003697,9934 -45238,O=C(N/N=C/c1cccnc1)C(O)c1ccccc1,0,0.21973659,12738 -45248,Oc1[nH]c2ccccc2c1N=NC(=S)NCC1CCCO1,0,0.17454576,15729 -45253,Nc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-],0,0.47172627,3984 -45259,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1,0,0.25533518,10712 -45311,CCn1c(O)c(/C(C)=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.15408301,17196 -45316,Cc1c(C(=O)NNS(=O)(=O)c2ccccc2Cl)sc(=S)n1C,0,0.23901664,11560 -45335,Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.47048688,4008 -45348,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)c1,0,0.5839386,2218 -45356,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.30354503,8499 -45377,COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC,0,0.1365216,18507 -45405,Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)s1,0,0.24638087,11162 -45407,CCC(C)n1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.2915767,9040 -45414,O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Br)cc1,0,0.3041828,8475 -45416,CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/N(C)C,0,0.55768275,2581 -45432,CC(C)C(=O)O/N=C(\N)c1ccccn1,0,0.17661345,15573 -45444,Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)o1,0,0.6320414,1653 -45460,CC(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc(SC(F)F)cc2)o1,0,0.72428477,838 -45471,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)o1,1,0.7933133,431 -45484,Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1,0,0.55954856,2545 -45493,Cc1cc(C)n(CC(=O)N/N=C/c2cccs2)n1,0,0.12673229,19170 -45507,COC(=O)c1ccc(NC(=O)CSc2nncc3ccc(OC)c(OC)c23)cc1,0,0.4115755,5274 -45508,CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)sc2c1,0,0.80223894,389 -45523,C/C(=N\NC(=O)CSc1nnc(C)s1)c1ccc(O)cc1,0,0.074910015,22439 -45571,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)o1,1,0.775951,526 -45582,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1,0,0.32539946,7703 -45599,CCC(C)[C@@H](N)C(=O)N/N=C/c1ccc2ncccc2c1,0,0.28094864,9455 -45607,CCOC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21,0,0.33448634,7397 -45611,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1,0,0.16863276,16134 -45626,Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)o1,0,0.6262218,1704 -45629,O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.6150273,1829 -45677,O=C(c1ccccc1F)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.50210553,3436 -45679,CCOP(=O)(OCC)C(Nc1ccccn1)c1ccc(F)cc1,0,0.29272023,8965 -45683,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cc2ccccc2nc1Cl,0,0.5978007,2026 -45708,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl,0,0.5999317,2004 -45714,CCc1cc[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2ccc(Br)s2)cc1,0,0.8700997,128 -45739,CC(C)c1cc(C(=O)N/N=C/C=C/c2ccccc2)n[nH]1,0,0.48966077,3665 -45747,CCOc1ccc(-c2n[nH]c(C(=O)NN)c2C)cc1,0,0.38509,5957 -45748,O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1,0,0.49587333,3557 -45778,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.16220559,16588 -45780,Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1,1,0.6886048,1097 -45781,Cc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.72145504,857 -45783,Cc1ccccc1N=Cc1cc2c(cc1O)OC(N)=C(C#N)C2c1ccccc1,1,0.8854429,93 -45824,Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.32503393,7718 -45884,C/C(CC1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,0,0.3211846,7852 -45906,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(C)cc3)S2)cc1,0,0.16580208,16323 -45936,C#CC[N+](C)(C)CCCCCCCC,0,0.79389364,430 -45960,CCC1CCC(c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.1900231,14677 -45971,Cc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1,0,0.49286848,3607 -45982,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)c(C)c1,0,0.22948451,12127 -45991,CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.16924484,16082 -45995,N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1,0,0.7032887,971 -46032,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1,0,0.2153984,13015 -46062,COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccc(C)cc5)n24)COC(C)(C)C3)cc1,0,0.3819694,6034 -46064,Cc1cccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1,0,0.85550106,181 -46092,CC1(NC(=S)N(CCO)CCO)CCS(=O)(=O)C1,0,0.17930861,15393 -46102,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1Br,0,0.35318777,6849 -46108,Cc1ccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C,0,0.5728907,2350 -46127,COc1ccc(C2SCCN2C(=S)Nc2cccc(Cl)c2)cc1,0,0.43094084,4849 -46140,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)c1,0,0.17188653,15905 -46141,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14538682,17833 -46144,CC(=O)N(CC(=O)O)c1ccccc1,0,0.12599923,19230 -46151,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.47564656,3910 -46221,N/C(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.22648071,12313 -46232,COCCn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.6212027,1766 -46251,O=C(O)/C=C/C(=O)NC1CCCCC1,0,0.17664328,15572 -46253,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.18616985,14922 -46291,CC(C)NCC(O)COCCOc1ccc(C(C)(C)C)cc1,0,0.41928327,5098 -46297,COCCn1c(=NC(=O)c2ccco2)sc2cc(C(=O)OC)ccc21,0,0.3446652,7075 -46310,CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.34185553,7154 -46315,CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1,0,0.7187811,871 -46331,Cc1cccc(CSc2nnc(C)c(=O)n2N)c1,0,0.13734654,18456 -46334,CC1SCC(=O)N(CC(=O)NCc2ccccc2)C1=O,0,0.08348526,22003 -46352,CCc1cccc(C)c1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.16218302,16590 -46365,CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1,0,0.73593974,758 -46385,CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.6576169,1378 -46387,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(C)ccc1C,0,0.71735233,877 -46396,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.10753246,20551 -46403,CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2,0,0.67128456,1244 -46406,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cccc(C)c1,0,0.5953629,2061 -46425,CC(C)(C)c1nnc(N/N=C/c2ccc(Br)cc2)n(N)c1=O,0,0.64820427,1479 -46428,COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1,0,0.71884847,870 -46433,CCOC(=O)c1c(NC(=O)CSc2cn(CC)c3ccccc23)sc2c1CCC2,0,0.7599789,610 -46457,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1,0,0.47393715,3946 -46459,CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1,0,0.27833837,9576 -46463,Cc1c(C(=O)C(=O)NCCC2=CCCCC2)c2ccccc2n1C,0,0.24873902,11042 -46468,CC1CC(C)CN(CC(O)COCCOc2ccc(Br)cc2)C1,0,0.23799586,11623 -46474,Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C,0,0.36722988,6438 -46489,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1ccccc1C,0,0.5201505,3158 -46500,CN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.34859976,6974 -46501,O=C1N=C(N2CCN(c3ccccc3)CC2)SC1Cc1ccccc1,0,0.385283,5955 -46505,CCSc1nnc(NC(=O)C(C)Sc2nc3ccccc3[nH]2)s1,0,0.2721172,9845 -46522,Cc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1,0,0.5764277,2295 -46532,O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1)C(F)F,0,0.22350559,12504 -46543,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.19135775,14600 -46554,S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl,0,0.1800582,15342 -46589,COc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.095202476,21321 -46605,Cc1ccccc1NC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,1,0.74332166,723 -46627,COc1ccc2nc(NNC(=O)C3COc4ccccc4O3)sc2c1,0,0.7836397,476 -46640,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)sc2c1CCCC2,0,0.56802833,2418 -46645,COCCn1c(=NC(C)=O)sc2cc([N+](=O)[O-])ccc21,0,0.29511347,8869 -46648,COCCn1c(=NC(=O)/C=C/c2ccccc2Cl)sc2cc(NC(C)=O)ccc21,0,0.84303135,227 -46656,O=C(Nc1ccccc1)C1(c2cccs2)CCOCC1,0,0.20854667,13430 -46663,COc1cc(CN(CCc2c(C)[nH]c3ccc(C)cc23)C(=S)NC(C)(C)C)cc(OC)c1OC,0,0.6584468,1369 -46670,O=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1,0,0.10140085,20913 -46685,O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.28370675,9344 -46707,Cc1ccc(C)c(NC(=S)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.10880581,20449 -46720,CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)cc1,1,0.9022866,62 -46731,CCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.17604487,15625 -46736,COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC,0,0.6246207,1729 -46758,Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)n1,0,0.20754622,13499 -46778,CCc1ccc(OCCOCC(O)CNC(C)CC)cc1,0,0.13601129,18532 -46783,CCC(=O)N=c1sc2cc([N+](=O)[O-])ccc2n1CCOC,0,0.32855302,7595 -46807,Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.5684565,2409 -46830,COc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1,0,0.26846647,10009 -46833,CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.6617602,1339 -46841,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)sc2c1,0,0.5485979,2705 -46849,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1,0,0.2068997,13548 -46859,Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21,1,0.8318876,264 -46867,O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1=NCCN1,0,0.38295558,6010 -46879,CCOC(=O)c1c(Cc2cccc(Cl)c2)c[nH]c1C,0,0.3938242,5735 -46888,Cc1cccc(CN2CCc3c(OCC(=O)NCc4ccco4)cccc3C2=O)c1,0,0.40494934,5429 -46894,CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.21751781,12876 -46907,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.32482868,7726 -46923,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.14810945,17624 -46937,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.12458371,19326 -46940,Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1C,0,0.47643337,3894 -46947,Cc1cccc(C)c1Nc1ncnc(N)c1[N+](=O)[O-],0,0.3755876,6203 -46955,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2cccc(Cl)c2)CC1,0,0.810078,359 -47019,COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1,0,0.24138862,11423 -47029,COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1,0,0.734153,767 -47030,Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3C#N)c2=O)cc1,0,0.29967374,8672 -47061,COc1cccc2sc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)nc12,1,0.8840389,96 -47079,O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1,0,0.23981991,11515 -47089,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1,0,0.18411522,15036 -47105,CCC(Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC,0,0.66512877,1296 -47112,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1,0,0.39049923,5814 -47142,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1Cl,0,0.15976465,16757 -47143,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.2583554,10570 -47146,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(Cl)cc1,0,0.23420744,11837 -47154,Cc1ccc(C(=O)NCCc2sc(C)nc2C)cc1,0,0.18366046,15073 -47162,Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.17229871,15883 -47189,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,0,0.22196987,12593 -47193,CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1,0,0.75533783,649 -47203,Cc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2,0,0.5237276,3092 -47212,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.36017182,6635 -47222,COc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16367915,16490 -47265,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2,0,0.40560317,5408 -47287,COc1ccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1,0,0.3990632,5593 -47295,Cc1ccc(OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])n1,0,0.12797476,19081 -47301,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OC(C)C(=O)NC(N)=O)cc1OC,0,0.098443866,21090 -47335,CC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.4369611,4710 -47365,Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl,0,0.68420213,1131 -47407,Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C,0,0.46203038,4170 -47429,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccnc1Cl,0,0.28136688,9436 -47447,COc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,0,0.55136675,2662 -47454,Clc1ccc(C2=NNC(=NCC3CCCO3)SC2)cc1,0,0.38358194,5996 -47487,N#Cc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.08622088,21843 -47502,COC(=O)Cc1csc(Nc2ccccc2)n1,0,0.16570413,16330 -47509,O=C(CNC(=S)NC(=O)c1ccccc1)c1ccccc1,0,0.29139912,9050 -47510,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)N(C(C)C)c2ccccc21,0,0.43257248,4808 -47525,COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1cccs1,0,0.6522098,1428 -47529,Cc1cc(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1,1,0.86675864,136 -47538,CCCCc1nc2ccccc2n1CC(=O)NN,0,0.23666176,11701 -47551,CNc1cccc2c1C(=O)c1ccccc1C2=O,0,0.6446553,1520 -47575,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.124389455,19335 -47576,CC(OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cn1,0,0.23489466,11799 -47596,S=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.48244843,3785 -47602,O=C(COC(=O)/C=C/c1ccco1)Nc1cccc([N+](=O)[O-])c1,0,0.12159564,19553 -47603,Cc1nn(-c2ccccc2)c(N)c1C(c1ccccc1)c1c(C)nn(-c2ccccc2)c1N,0,0.76321226,588 -47626,CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3OC)ccc21,1,0.81943005,312 -47648,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c1C,0,0.14844054,17589 -47654,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CS2,0,0.06620108,22783 -47661,COc1ccc(CCNC(=O)CSc2ccccc2)cc1OC,0,0.11736177,19862 -47686,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1,0,0.40522626,5420 -47707,COC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.13414027,18656 -47715,Cc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.19818565,14107 -47758,COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.087182924,21784 -47760,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1cc(C)cc(C)c1,0,0.13214047,18771 -47763,COc1ccccc1/C=N/OCC(=O)NCc1ccc2c(c1)OCO2,0,0.42636845,4948 -47828,CC(=O)c1cccc(NC(=O)COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c1,0,0.29650652,8806 -47848,COc1cc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c(C)cc1[N+](=O)[O-],0,0.3004935,8640 -47849,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.19220188,14527 -47859,COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.61184895,1855 -47893,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccccc1F,0,0.07723629,22336 -47898,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1,0,0.21964398,12749 -47914,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.16451536,16428 -47940,O=C(O)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.78955615,449 -47968,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)cc1F,0,0.19796011,14127 -47981,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1C,0,0.31476876,8081 -47990,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.7100644,926 -48006,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.116341,19929 -48026,CCN(CC)S(=O)(=O)c1ccc(N=NC2=C(O)CCCC2=O)cc1,0,0.29054007,9081 -48035,O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.4123471,5253 -48052,COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C,0,0.17444761,15736 -48072,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2c1,1,0.55577433,2614 -48091,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-],0,0.17046444,15995 -48094,COc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.2782682,9580 -48110,O=C(OCC(=O)N1CCCc2ccccc21)c1cncc(Br)c1,0,0.2632842,10285 -48123,N#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1,0,0.75029284,680 -48135,O=C(COC(=O)Cc1ccsc1)NCc1ccc(Cl)cc1,0,0.11359414,20136 -48137,CC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.083466284,22004 -48148,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1,0,0.3946239,5719 -48156,O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21,1,0.7661007,575 -48198,CCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.5167986,3211 -48238,O=C(CN1CCN(c2ccc(O)cc2)CC1)NC(=O)NCc1ccco1,0,0.16804431,16176 -48241,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.22297555,12535 -48260,Nc1ccnn1Cc1ccc(Br)s1,0,0.23168834,11998 -48264,O=C1CN(C(=O)COc2ccc(Br)cc2F)c2ccccc2N1,0,0.30864534,8315 -48266,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCCOc2ccc(C(C)=O)cc2)ccc1C,0,0.20611459,13597 -48271,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.5994807,2008 -48283,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.580132,2253 -48284,CCCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.17934574,15390 -48285,COc1ccc(OCC(=O)N/N=C/c2ccsc2)cc1,0,0.23810422,11617 -48330,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1F,0,0.16182785,16615 -48335,Cc1nn(CC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.13835777,18385 -48354,CC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.2082976,13452 -48355,CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1,0,0.20795666,13475 -48379,COc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)(Cl)Cl)cc1F,0,0.26953632,9958 -48388,CCOc1ccc(/C=N/OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.5727528,2351 -48391,CC1CCc2sc(C(=O)OCC(=O)NCc3ccccc3)cc2C1,0,0.17495896,15695 -48398,Cc1cccc(C)c1NC(=O)CNc1ncnc2sc(C)c(C)c12,0,0.6520574,1429 -48399,Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.20035103,13958 -48400,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C(C)C)cc1,0,0.18003137,15343 -48403,CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1,0,0.7620816,594 -48405,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(C)c(C)c1)N(C)C,0,0.3233025,7778 -48411,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1Cl,0,0.61269087,1850 -48426,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)no1,0,0.49816722,3511 -48478,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1339273,18670 -48490,O=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.16812028,16170 -48504,COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O,0,0.5966243,2042 -48510,CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.14241754,18059 -48514,COc1ccc(Br)cc1CNC(C)c1ccccc1,0,0.3722385,6299 -48527,Cc1c(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.18297435,15130 -48546,CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1,0,0.18449071,15015 -48547,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1,0,0.23319478,11892 -48559,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)c1,0,0.3430964,7126 -48593,O=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O,0,0.2853493,9278 -48608,CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.23295797,11912 -48636,CCOP(=O)(OCC)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl,0,0.26743445,10066 -48644,COc1ccccc1CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.07884571,22253 -48658,Cc1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.10837139,20477 -48660,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccc2)cc1,0,0.0891248,21688 -48663,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.04856991,23263 -48686,Cc1ccccc1OCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.25909173,10531 -48716,C#CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.19977067,13995 -48718,O=C(O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)O)n1,0,0.105762586,20655 -48733,CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.12833661,19051 -48736,Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)n1,0,0.275443,9700 -48740,Cn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1,0,0.116102114,19948 -48750,NC(=S)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.115658894,19976 -48793,CCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(Cl)c1,0,0.18711632,14857 -48827,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccncc1,0,0.5136975,3256 -48855,COc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.085444495,21889 -48861,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12,1,0.5971104,2038 -48865,Oc1ccccc1C1OCC2(CO1)COC(c1ccccc1O)OC2,0,0.47954303,3839 -48874,Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-],1,0.5747897,2319 -48888,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1,0,0.3291939,7572 -48893,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1C,0,0.15808064,16885 -48894,CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1,0,0.2403303,11491 -48926,CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.55588925,2611 -48943,COc1ccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)c(OC)c1,0,0.18406136,15041 -48953,O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08717166,21786 -48956,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1,0,0.6258662,1708 -48976,O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1cccc(F)c1,0,0.18923,14714 -48982,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.25784695,10597 -48999,CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.07279678,22533 -49000,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.070735544,22617 -49004,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CC1,0,0.27487543,9732 -49017,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1,0,0.34796906,6991 -49044,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2148227,13055 -49048,Cc1ccc(COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.36947885,6373 -49074,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1,0,0.17409113,15769 -49088,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl,0,0.17885214,15421 -49089,O=C(O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12,0,0.5742272,2327 -49113,CCCCn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)[nH]c1=O,0,0.40624633,5392 -49119,CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])cc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1,0,0.29169783,9031 -49170,N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1,0,0.867015,135 -49171,O=C(O)CNc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1,0,0.57604456,2299 -49183,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccccc2)n[nH]1,0,0.8534669,190 -49185,CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.4827119,3781 -49195,COC(=O)c1ccc(NC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1,0,0.38258013,6019 -49252,Cc1ccc(CNC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1,0,0.1659921,16309 -49270,O=C(Cn1cnc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.24836308,11067 -49281,Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O,0,0.34393787,7095 -49282,O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1cccs1,0,0.6137653,1839 -49290,O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1,0,0.61159915,1860 -49303,Cc1ccc2c(c1)c(N=NC(N)=S)c(O)n2Cc1ccccc1,0,0.54238623,2814 -49311,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.08860812,21715 -49314,Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.1659947,16308 -49332,COc1ccc(CC(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1,0,0.48644152,3718 -49367,O=P(Nc1cccnc1)(Oc1ccccc1)Oc1ccccc1,0,0.23791346,11626 -49387,CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1,0,0.20600812,13606 -49393,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2OC)c1,0,0.14874683,17566 -49415,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.16608828,16301 -49416,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.22908592,12157 -49457,COc1ccc(N=C2C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1,1,0.7788092,510 -49482,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O,0,0.33934882,7233 -49508,CCN(CC)c1ccc(C=Nc2cc(C)cc(C)c2)c(O)c1,0,0.7993782,404 -49516,CCN=C1S/C(=C\c2cc(OCC)c(O)cc2Br)C(=O)N1CC,1,0.79758614,412 -49517,CC(O)C(O)C(O)C(O)/C=N/NC(=O)c1ccccc1,0,0.21939015,12768 -49528,COc1ccc(/C(C)=N\NS(C)(=O)=O)c(OC)c1,0,0.22388947,12482 -49532,COc1ccc(C2Cc3ccccc3C(=O)O2)cc1,0,0.511874,3284 -49545,Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc(Cl)c2)n1,0,0.849889,204 -49547,CCCCNC(=S)N(C)/N=C/c1ccc(F)cc1,0,0.23130278,12021 -49551,COc1ccc(Nc2nc(C(F)(F)F)nc(C)c2C#N)cc1,0,0.64024043,1555 -49596,Cc1ccc(/C=N\NC(=O)c2cncc(Br)c2)o1,0,0.5345379,2941 -49605,CCCCNC(=O)NNC(=O)c1ccc(F)cc1,0,0.1221334,19518 -49625,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.08285555,22041 -49626,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2n1,0,0.36654228,6459 -49630,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1,0,0.65202135,1430 -49633,CCN(CC)c1ccc(NC(=O)c2cccc(C)c2)cc1S(=O)(=O)Nc1ccccc1OC,0,0.6182283,1794 -49668,NC(=S)N/N=C/c1coc2ccccc2c1=O,0,0.41970783,5089 -49675,O=C(O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.18113452,15267 -49679,CC(SCC(=O)NC(C)C1CC2CCC1C2)C(=O)O,0,0.19640547,14238 -49704,CCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.119344875,19723 -49705,CC(O)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,0,0.19100368,14620 -49715,Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)c1,0,0.63668805,1596 -49720,COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c2ccccc2)cc1,0,0.23045804,12071 -49727,Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc12,1,0.8970974,70 -49738,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.27191624,9851 -49765,COc1ccc2nc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)sc2c1,1,0.869726,129 -49777,NC(=S)N=Nc1c(O)[nH]c2cc(F)c(F)cc12,0,0.3664858,6463 -49787,O=C(Nc1ccccc1)Nc1nnc(CSCc2ccccc2Cl)s1,1,0.516414,3219 -49843,COC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.20467487,13693 -49854,Cc1nc(C)c(Cc2ccccc2Cl)c(=O)[nH]1,0,0.3246069,7729 -49881,CCc1ccc(NC(=O)CSCCO)cc1,0,0.21071479,13321 -49911,COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.18795227,14801 -49931,Cc1ccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)cc1,0,0.6242892,1736 -49937,O=C1NC(=Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1,0,0.81868136,316 -49946,COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.7847571,470 -49964,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.21508452,13039 -49977,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccc2C)cc1,0,0.106854945,20593 -49982,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.39619738,5675 -49986,CCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.46180204,4175 -49992,Cn1ccc(C(=O)Nc2ccc(Br)cc2Br)n1,0,0.19500813,14324 -50010,CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.9039602,60 -50012,CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.2049871,13669 -50036,COC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.42348707,5011 -50046,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1,0,0.6296967,1675 -50067,Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(-c3cccnc3)ccc12,1,0.92192656,32 -50105,Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1,0,0.5366523,2911 -50209,CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(Cl)c3)CC2)cc1,0,0.37588865,6193 -50210,CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1,0,0.25579584,10680 -50218,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.39957073,5570 -50222,CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.16729347,16226 -50243,COC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1C,1,0.52771086,3028 -50250,CCC(C)(C)NC(=O)/C=C/c1cnc2ccccc2n1,0,0.3830326,6008 -50259,O=C1NC2(CCc3ccccc3C2)C(=O)N1CCOc1cccc(Cl)c1,0,0.36291534,6551 -50262,COc1cc(C2NCC(c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC,1,0.9188983,37 -50278,CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1,0,0.33761626,7287 -50298,COc1ccccc1NC(=S)Nc1ccccn1,0,0.22078742,12670 -50310,CCOc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1,0,0.07849926,22268 -50313,Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1,0,0.4506811,4406 -50368,Cc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1,0,0.18322632,15113 -50439,COc1ccc(NC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1,0,0.3109903,8233 -50443,Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1cccc(O)c1,0,0.8093613,362 -50444,O=C(NNc1c2ccccc2nc2ccccc12)c1cccc(O)c1,0,0.657332,1381 -50459,Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.6191704,1787 -50460,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C,0,0.5534069,2639 -50476,CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O,1,0.5384168,2877 -50490,COc1ccc(C(C)=O)cc1CSc1nnc2c(Cl)cc(Cl)cn12,0,0.20845504,13442 -50511,O=C(CSCc1cccc(Br)c1)NC1CC1,0,0.1595228,16772 -50517,CCOC(=O)N1CCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1,0,0.10157592,20903 -50525,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.26459178,10218 -50528,O=C(COC(=O)c1ccccc1Br)NCc1ccccc1,0,0.17914093,15400 -50531,Cc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1,0,0.5923097,2111 -50547,O=C(NCCc1ccccc1)C1CCN(Cc2ccccc2F)CC1,0,0.18416983,15030 -50561,Brc1ccccc1OCCOc1cccc2cccnc12,0,0.6430083,1529 -50564,CNC(=O)CSc1nnc(SCCC(=O)O)s1,0,0.090743534,21592 -50568,COc1ccc(CNC(=O)CSCc2ccccc2Cl)cc1,0,0.28738147,9190 -50576,COc1ccccc1OCC(=O)NCCSCc1ccccc1Cl,0,0.15237512,17310 -50579,O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl,0,0.27430403,9759 -50596,COCC(=O)Nc1ccccc1Br,0,0.18010621,15338 -50606,Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.25958484,10502 -50613,O=C(Cc1ccc(Cl)cc1)NN1C(=O)c2ccccc2C1=O,0,0.2767707,9649 -50638,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,0,0.26659188,10107 -50652,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F,0,0.22310051,12526 -50681,Fc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.30307433,8524 -50682,CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1,0,0.5934814,2093 -50685,SC(COCc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3188413,7931 -50700,COCC(C)NC(=O)c1ccccc1[N+](=O)[O-],0,0.20371638,13740 -50766,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1C,0,0.59199405,2114 -50768,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1,0,0.18452646,15009 -50783,COc1cc(SC)ccc1C(=O)NCCOc1ccc(F)cc1,0,0.25242218,10842 -50785,CCOC(=O)c1ccc(NC(=S)NC2CCCC2)cc1,0,0.25010657,10975 -50811,CCc1nn(-c2ccccc2)c(N)c1C#N,0,0.2331092,11899 -50813,Nc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1,0,0.22101161,12656 -50816,CC(c1ccccc1)N1C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C1=O,0,0.20468155,13692 -50822,CCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.19465658,14351 -50823,Cc1cc(C)n(/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c1,0,0.40068334,5544 -50833,CCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1,0,0.3074143,8351 -50850,COc1nc(OC)nc(Oc2ccc([N+](=O)[O-])cc2Cl)n1,0,0.4698158,4021 -50861,COc1cc(/C=N/NC(=O)COc2cc(C)cc(C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.71887034,869 -50875,COc1ccc(C(=O)NNC2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC,0,0.16279054,16551 -50876,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)cc1,0,0.18563291,14948 -50881,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1,0,0.7583354,619 -50974,COc1ccc(CC(=S)N2CCOCC2)cc1F,0,0.08135286,22137 -51003,CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1,0,0.25119007,10910 -51008,CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.4941151,3582 -51015,Cc1ccc(CSCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.26353115,10273 -51047,COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,0,0.2542045,10754 -51063,O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1F,0,0.44655827,4503 -51069,Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1,0,0.20178401,13866 -51074,CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1,0,0.08310234,22020 -51085,COc1cc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc(OC)c1OC,0,0.5238785,3090 -51119,COCCNC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.16034663,16719 -51126,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C,0,0.32429558,7739 -51130,NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1,0,0.1992014,14040 -51136,O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1,0,0.28519484,9285 -51141,COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1,0,0.24541627,11213 -51153,CCN(CC)C(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C,0,0.22441448,12445 -51154,Cc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C,0,0.296815,8793 -51158,Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)c(C)c2)cc1,0,0.31152156,8206 -51159,COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.31753963,7977 -51177,N/C(=N\OC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.20716119,13525 -51206,Cc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O,0,0.37550476,6206 -51211,Cc1ccc(/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.26810583,10032 -51219,CCCCC(=O)NCc1ccc(Cl)cc1,0,0.22684447,12290 -51246,COC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F,0,0.35504353,6792 -51261,Cc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)o1,0,0.60382223,1953 -51277,CCC(C(=O)Nc1ccncc1)c1ccccc1,0,0.17973946,15369 -51280,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.4149835,5194 -51285,CCOC(=O)c1sc(NC(=O)C(OC(C)=O)c2ccccc2)nc1C,0,0.31700376,8000 -51310,COc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)c1,0,0.48079085,3819 -51314,CCOC(=O)Cc1nnc(Nc2ccc(C)cc2C)c2ccccc12,0,0.3190549,7926 -51343,CCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.14134574,18145 -51352,C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCCCC2)CC1,0,0.31632292,8025 -51353,Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Cl)c(C)c2)c1,0,0.29236045,8987 -51357,CC(CNC(=O)c1ccc(C(C)(C)C)cc1)CN(C)C,0,0.22391102,12481 -51359,CCCCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.7804684,502 -51361,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1ccccc1Cl,0,0.3095981,8281 -51364,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCOCC1,0,0.39579377,5691 -51368,COc1ccc(Cl)cc1-n1c(C)ccc1C,0,0.48265445,3783 -51376,COc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-],0,0.24031278,11494 -51404,CCc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.55725384,2588 -51414,CN(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.2437246,11302 -51415,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.12887576,19009 -51434,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br,0,0.23444135,11826 -51451,COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccccc1Cl,0,0.40080056,5538 -51482,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccccc2)c1,0,0.593884,2086 -51496,COc1ccc([N+](=O)[O-])cc1NC(C)C,0,0.27579558,9686 -51519,Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.5665647,2445 -51536,CC(C)CN(C(=O)CCc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13818812,18392 -51550,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)CC(C)C,0,0.3553852,6784 -51560,O/N=C/c1ccc(OCc2ccccc2)c(Br)c1,1,0.5594295,2548 -51562,CCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1,0,0.3034754,8504 -51586,CCC(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.07691048,22350 -51602,COCCNC(=S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.22526333,12390 -51614,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCO2)cc1C,0,0.10660616,20605 -51619,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(O)cc2=O)cc1,0,0.43659067,4717 -51656,COc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21,0,0.60272175,1968 -51663,CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)Nc1ccccc1OC,0,0.46422607,4136 -51680,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1,0,0.28932077,9121 -51720,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccccc1,0,0.29731435,8772 -51730,CCOc1cc(C(=O)NC(=S)Nc2cccnc2)cc(OCC)c1OCC,0,0.38081652,6069 -51731,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(=O)C(C)C,0,0.2721465,9841 -51740,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1,0,0.1283774,19046 -51742,c1ccc(CSCc2nc3ccccc3[nH]2)cc1,0,0.42059672,5073 -51756,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1,0,0.5474023,2734 -51759,CCOC(=O)Cc1csc(NC(=O)CSc2ccc(Br)cc2)n1,0,0.090277135,21622 -51832,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F,0,0.4017338,5510 -51850,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])n1,0,0.06686876,22756 -51852,COc1cccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)c1,0,0.38860682,5870 -51861,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)cc3)ccc2Cl)cc1,1,0.7062053,950 -51862,N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.29843932,8734 -51867,O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11432187,20078 -51893,COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1,0,0.54394937,2779 -51938,Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br,0,0.39856192,5615 -51963,O=C(C[n+]1ccsc1)c1ccccc1,0,0.21033059,13347 -52011,Cc1cccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)c1,0,0.024380118,23426 -52015,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.2890529,9129 -52034,Cc1nn(C)cc1/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.27333757,9804 -52035,COc1ccccc1/C=C/C=N/NC(=O)c1ccncc1,0,0.37107176,6331 -52041,CCNC(=S)NNC(=O)c1csc(C)c1,0,0.15012002,17479 -52059,COc1ccccc1NC(=S)NNC(=O)c1ccccc1Br,0,0.29960278,8679 -52079,COc1cc(C(=O)NC(=S)NC(C)C)cc(OC)c1OC,0,0.30298704,8531 -52086,O=C(N/N=C/c1ccc[nH]1)c1cccc(Br)c1,0,0.29970258,8670 -52095,Cn1cnc(C(F)(F)F)c1-c1ccc([N+](=O)[O-])cc1,0,0.3783996,6138 -52098,Cc1ccc(C)c(C(C)NC(=O)c2ccccc2Br)c1,0,0.360252,6630 -52107,O=C(COc1ccccc1)N1CCc2ccccc21,0,0.19438958,14372 -52108,COc1cc(OC)cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)c1,0,0.321222,7851 -52112,COc1ccc(CNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,1,0.6890822,1090 -52148,N#Cc1cccc(NC(=S)Nc2ccccc2)c1,0,0.23303108,11908 -52157,CC(=S)c1c(C)cc2cc(C)ccn12,0,0.26417634,10241 -52161,O=C(CC1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1,0,0.3121124,8177 -52185,C/C=N/NC(=O)CCNC(=O)c1ccccc1,0,0.112771355,20194 -52190,CCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.12695563,19150 -52191,Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(C)c1,0,0.7395984,744 -52195,CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.089213856,21679 -52244,O=C(COc1ccccc1)NC1CCCCC1,0,0.15419579,17183 -52245,CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1,0,0.29802638,8749 -52252,Nc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br,0,0.5221281,3126 -52274,CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1,0,0.48986375,3658 -52280,CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.23034286,12083 -52293,CC(C)Cc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.18564329,14947 -52314,COC(=O)c1cc(NC(=O)c2c(Cl)cnn2C)cc(C(=O)OC)c1,0,0.21613203,12966 -52327,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,0,0.33223805,7477 -52345,Cc1ccc(C=Nc2ccccc2C#N)s1,0,0.57925576,2267 -52349,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCO1,0,0.52044976,3150 -52371,C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O,0,0.70357585,968 -52400,CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12,0,0.38360718,5995 -52414,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.19935894,14030 -52424,Cc1ccccc1NC(=O)Cc1nc(CCl)cs1,0,0.3714942,6315 -52433,Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C,0,0.2920136,9011 -52436,Cn1cnnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.20086055,13926 -52442,O=C(Nc1ccc2cn[nH]c2c1)c1ccccc1F,0,0.3357962,7346 -52443,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.21087883,13306 -52459,Cc1ccccc1Nc1nnc(SCC2CCCCO2)s1,0,0.19230287,14519 -52468,O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.4371735,4707 -52474,C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F,0,0.2326793,11928 -52494,CCc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.45431575,4317 -52525,CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1,0,0.4288205,4898 -52556,Cc1c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cccc1[N+](=O)[O-],0,0.2456351,11198 -52571,CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.28027117,9489 -52579,O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.85514766,182 -52584,Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])c1,0,0.17724696,15528 -52586,CCOC(=O)c1csc(NC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.3241415,7749 -52630,O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCCN1C(=O)CSC1=O,0,0.117143676,19871 -52642,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.15274301,17285 -52648,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.23396479,11847 -52665,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.21380329,13118 -52678,CCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(C)/C=C/c3ccc(N(C)C)cc3)S2)cc1,1,0.65168786,1437 -52725,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c1,0,0.38150713,6048 -52731,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.102102056,20874 -52734,COc1ccc(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c(OC)c1,0,0.70848876,932 -52752,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCC1CCCO1)c1ccccc1,0,0.3140029,8109 -52753,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.49249014,3614 -52758,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(C(=O)O)cc1,0,0.45985314,4212 -52759,Cc1cc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1,0,0.09476371,21354 -52762,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.0397678,23372 -52766,Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1F,0,0.5361292,2919 -52782,O=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1Cl,0,0.20545368,13639 -52785,O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.29124093,9053 -52811,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1,0,0.26226977,10341 -52814,CCOc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1,0,0.13562335,18559 -52846,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)CC2=O)cc1,0,0.4047169,5433 -52848,Cn1cnnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.08228212,22087 -52854,CC(=O)c1ccc(NC(=O)C(C)OC(=O)COc2ccc(C#N)cc2)cc1,0,0.07156868,22582 -52863,CN(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.09782093,21147 -52864,Cc1cccc2nc(CSc3ccccc3C(=O)O)cn12,0,0.18528865,14966 -52872,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(Cl)cc1,0,0.50222725,3433 -52909,CN=c1scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O,0,0.7855685,463 -52913,O=C(CN1CCc2ccccc21)NCc1ccccc1Cl,0,0.22626485,12328 -52963,CC(C)C(NC(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.11292137,20182 -52982,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NC2CCCCC2)c1,0,0.23312739,11898 -52991,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14392704,17942 -52993,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1,0,0.4855474,3735 -53000,CC(C)CNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.14178899,18104 -53021,OC(COCc1cccs1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.36706397,6444 -53024,O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCc2ccccc21,0,0.35126543,6885 -53046,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cccc(F)c3)cccc2c1=O,0,0.5538506,2635 -53086,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1,0,0.6090475,1888 -53091,CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1,0,0.5020148,3437 -53105,Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)c2C(N)=O)c(C)c1,0,0.61785924,1798 -53109,Cc1nc2cc(C(=O)OCC(=O)Nc3cccc(Cl)c3)ccc2n1-c1ccccc1,0,0.43883628,4679 -53123,COc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1,0,0.38029245,6085 -53131,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1,0,0.27200216,9849 -53141,CCCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.052427195,23192 -53142,CN(Cc1cc(=O)n2ccsc2n1)c1ccccc1,0,0.23656115,11707 -53152,COc1cccc(C(=O)N/N=C/C(Br)=C/c2ccccc2)c1,1,0.78534216,466 -53156,COc1ccc2c(C)cc(SCC(=O)NCCN3C(=O)CSC3=O)nc2c1,0,0.17665124,15571 -53157,CSc1ccccc1NC(=O)COc1ccc(Cl)cc1Cl,0,0.34554172,7053 -53159,O=C(COC(=O)c1cccnc1Cl)NCc1ccc2c(c1)OCO2,0,0.12986565,18936 -53173,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.1421399,18079 -53188,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1,0,0.5037696,3405 -53206,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.4996849,3476 -53230,COc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.09010117,21632 -53239,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1,0,0.15352994,17233 -53243,NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.29483292,8880 -53262,CC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=S)N1,0,0.33559647,7353 -53266,O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1,0,0.30969095,8278 -53278,Cc1cccc(C)c1NC(=S)N(C)CCc1ccccn1,0,0.11204421,20242 -53293,O=C(COC(=O)Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.07316901,22518 -53315,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)cc2)cc1,0,0.60945696,1883 -53316,NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1,1,0.8244776,288 -53339,CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1,0,0.21583952,12977 -53344,Cn1ccnc1C(=O)c1cccc([N+](=O)[O-])c1,0,0.20436127,13709 -53361,COC1=CCC2([N+](=O)[O-])CN(C)CC1([N+](=O)[O-])C2,0,0.19759236,14151 -53371,CN1CCN(/N=C/c2cccc(Cl)c2Cl)CC1,0,0.17034289,16010 -53383,CC(=O)N1N=C(c2ccccc2)OC1(C)CC(=O)Nc1ccccc1,0,0.17218189,15889 -53386,Cc1ccc(Cn2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1,0,0.44982687,4430 -53387,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21,0,0.1921982,14528 -53391,Cc1ccc(Cl)c(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.4050403,5424 -53422,COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(OC)c1,1,0.87847126,112 -53429,CCOc1ccc(C(=O)C[n+]2ccccc2C)cc1,0,0.24991688,10983 -53436,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl,0,0.0773398,22330 -53439,COc1ccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)cc1,0,0.3855805,5945 -53441,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.46388978,4142 -53448,N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.55406696,2632 -53458,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1,0,0.18410817,15038 -53484,Nc1nnc(SCC(=O)OCc2ccc(Cl)c(Cl)c2)s1,0,0.33085063,7526 -53492,COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,0,0.41407156,5211 -53494,COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,0,0.45993394,4210 -53520,Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.37052065,6342 -53530,O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccs1)c1cccc(F)c1,0,0.39419848,5729 -53537,COc1cccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.21100372,13297 -53542,O=C(N=C1c2ccccc2CN1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.46193305,4172 -53544,Cc1ccc(NCCC#N)cc1C,0,0.26050907,10453 -53545,CCOC(=O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12,1,0.8364617,256 -53571,CCOc1ccccc1NC(=S)NCC1CCCO1,0,0.22493444,12414 -53595,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.14022863,18228 -53656,CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1,0,0.22271432,12550 -53660,Cc1cccc(OCCC(=O)NCC(=O)Nc2c(C)cccc2C)c1,0,0.08704827,21794 -53689,Cc1cccc(-n2cc[nH]c2=S)c1C,0,0.23403709,11845 -53699,O=C(CSc1nc2ccccc2[nH]1)NC1CCCc2ccccc21,0,0.45116493,4389 -53706,CCC(C)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,0,0.15849315,16849 -53711,CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC,0,0.7301281,792 -53722,COCC(C)n1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nc2ccccc2c1=O,0,0.11066663,20345 -53725,COc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.7827605,481 -53726,CCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1,0,0.15004432,17483 -53750,COC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1,0,0.26414526,10242 -53753,COc1ccc(OC)c(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCS2)c1,0,0.5208391,3146 -53769,CC1CCC/C(=N\NC(=O)COc2ccccc2Cl)C1,0,0.23473741,11811 -53776,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.27850407,9567 -53782,COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccc(C)c1,0,0.3065771,8381 -53784,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1N,0,0.4503531,4419 -53790,CCCCCCCCC(=O)NCCOc1ccccc1,0,0.35975292,6645 -53797,Nc1ccc(C(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)c3ccc(N)cc3)c2)cc1,0,0.67483795,1218 -53842,CCOc1cc(C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1CCCCC1,0,0.22887446,12166 -53852,COc1ccc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1,0,0.5073151,3344 -53854,COc1cc(NC(=O)COC(C)=O)c(C)cc1[N+](=O)[O-],0,0.14815268,17619 -53898,CCOC(=O)c1ccc(NC(=O)COC(=O)Cc2csc(-c3ccccc3)n2)cc1,0,0.11949911,19714 -53924,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1OCC,0,0.101877354,20889 -53940,CCCCN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21,0,0.18939963,14701 -53954,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.2590117,10535 -53964,CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.44285345,4590 -53998,Cc1ccc(C)c(OCC(=O)N2CCCN(C)CC2)c1,0,0.1486287,17575 -54003,Cn1nc(C(=O)NNC(=O)COc2ccccc2)c2ccccc2c1=O,0,0.1082773,20489 -54011,COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21,0,0.33206034,7483 -54017,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12,0,0.19811304,14115 -54038,COc1ccc(OP(C)(=O)Nc2ccc(Br)cc2)cc1,0,0.46968994,4022 -54039,CCNc1nc(Cl)nc(NC(C)C)n1,0,0.24417356,11280 -54046,Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1,0,0.5225845,3110 -54060,COc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.19516827,14315 -54061,O=C(CSc1nncs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.4552848,4300 -54097,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC(C)C2,0,0.2591808,10525 -54099,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.21252327,13202 -54125,Cc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1C,0,0.13011989,18911 -54139,CC(NC(=O)c1ccccc1)c1ccc(F)cc1,0,0.25253046,10839 -54144,O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.34379902,7100 -54148,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12,0,0.58698636,2188 -54163,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccccc3)n2)c1,0,0.66747814,1274 -54184,CCN(CC(=O)Nc1ccccc1OC)C(=O)COc1ccc2ccccc2c1,0,0.30750626,8347 -54186,CCCCNC(=S)N/N=C/c1ccccc1F,0,0.29348013,8936 -54207,CC(OC(=O)c1nn(C(C)C)c(=O)c2ccccc12)C(=O)Nc1ncc(Cl)cc1Cl,0,0.31150898,8207 -54268,Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1C,1,0.8536719,189 -54276,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.8213849,305 -54296,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(C)c2ccccc2)cc1,0,0.15494193,17122 -54326,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.10478476,20710 -54338,COC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1,0,0.23134877,12018 -54350,CC(=O)Nc1ccc(C2=NNC(=NCC3CCCO3)SC2)cc1,0,0.27149457,9866 -54352,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1,0,0.30283922,8540 -54378,CC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1,0,0.49216384,3621 -54404,C/C(=N\NC(=S)NC(C)C)c1cccc([N+](=O)[O-])c1,0,0.24567169,11195 -54405,O=C(NC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,0,0.5516662,2660 -54438,O=C(COC(=O)c1ccccc1Br)NCCc1ccc(F)cc1,0,0.14831388,17597 -54446,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C,0,0.17300206,15848 -54452,CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,0,0.4763338,3899 -54456,CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.3632476,6546 -54458,O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC1CCS(=O)(=O)C1,0,0.098919615,21066 -54460,CCc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1,0,0.75061935,678 -54464,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)cc2C)C(C)C)c1,0,0.11595776,19958 -54474,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCCN1C(=O)CSC1=O,0,0.084708504,21935 -54514,COc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.71612674,888 -54543,Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1,0,0.4122915,5255 -54547,CC(C)c1cccc(C(C)C)c1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.17035797,16008 -54571,COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2Cl)ccc1OC,0,0.31139213,8215 -54590,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.14597656,17790 -54604,Cc1c(Cl)cccc1NC(=S)NCCCN(C)C,0,0.23232189,11953 -54626,COc1ccc(CCNC(=O)CSc2nncs2)cc1,0,0.11497002,20022 -54628,O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1,0,0.3176263,7972 -54635,CC(C)CN(C(=O)CN1CCN(c2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.107913174,20519 -54646,COc1cccc(CN(C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1,0,0.72513473,828 -54687,CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1OCC,0,0.2397445,11521 -54692,CC(OC(=O)C1CCC(=O)N1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.14419164,17917 -54713,CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2,1,0.9157279,41 -54725,COc1cccc(OCC(O)CN2CCN(c3ncccn3)CC2)c1,0,0.23524334,11786 -54727,CCN(CC(=O)NC(C)C)C(=O)c1ccc(Cl)cc1,0,0.12517327,19286 -54738,COc1cc2c(cc1NC(=O)CN(C)Cc1cccc(OC)c1OC)oc1ccccc12,1,0.74279946,726 -54759,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1,0,0.13453892,18632 -54778,COc1cccc(CNC(=O)CCl)c1,0,0.605655,1926 -54785,COC(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc([N+](=O)[O-])c1,0,0.16025323,16727 -54789,COc1cccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)c1,0,0.0766369,22369 -54817,O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1,0,0.26802114,10036 -54838,CCOC(=O)c1cc(C(=O)NN)c(C)nc1C,0,0.26382697,10258 -54874,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OCC,0,0.38193294,6036 -54877,Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0,0.32277057,7801 -54878,CC1CCN(CC(=O)NC(=O)NCc2ccccc2)CC1,0,0.31755412,7976 -54882,Cc1ccccc1NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1,0,0.09347412,21431 -54910,COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1,0,0.090495996,21605 -54916,Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1,0,0.16163361,16633 -54923,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1,0,0.46308118,4153 -54924,Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)c1,0,0.07951271,22225 -54926,Cc1c(Cl)cccc1NC(=O)CNc1cccc(S(=O)(=O)N(C)C)c1,0,0.19602911,14255 -54928,Cc1cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c(C)n1-c1ccccc1,0,0.5327655,2955 -54929,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C,0,0.08925375,21673 -54933,Cc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1,0,0.42911842,4885 -54937,COc1cc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc(OC)c1OC,0,0.47946635,3841 -54940,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2)c1,0,0.54679,2743 -54943,C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2ccccc2c1=O,1,0.5666817,2439 -54952,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1,1,0.5303806,2987 -54970,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1,0,0.100587316,20973 -54977,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)cc2)n(C)c1=O,0,0.11160007,20278 -54985,CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)NC2c2ccc(F)cc2)sc(C)c1C,1,0.7288056,803 -54991,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1,0,0.28380498,9340 -54997,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.07282242,22532 -55004,O=c1c2ccccc2nnn1CSc1ccccc1F,0,0.22024198,12708 -55015,N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.17488603,15702 -55028,Cc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12,1,0.81336206,337 -55070,Cc1ccc(NC(=O)CN(C)C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1,0,0.14101428,18168 -55113,CCc1ccccc1NC(=O)CN(C)C(=O)COc1ccc(C)nc1[N+](=O)[O-],0,0.10212278,20870 -55125,COc1ccc(NC(=O)/C=C/c2cccc(F)c2)cn1,0,0.55929595,2553 -55134,CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl,0,0.29538587,8857 -55149,Cc1ccc2nc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)[nH]c2c1,0,0.33231902,7471 -55170,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2ccccc2F)CC1,0,0.34182093,7156 -55190,COc1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)cc1[N+](=O)[O-],0,0.11786364,19818 -55231,CCCNC(=O)COC(=O)/C=C/c1ccco1,0,0.093878575,21413 -55248,CCCc1cc(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,0,0.13876066,18350 -55253,CCCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1,0,0.09146474,21539 -55259,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.38275847,6016 -55266,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11375297,20121 -55278,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2cc1C,0,0.6523741,1425 -55286,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1,0,0.3363999,7315 -55304,Cc1ccc(-n2c(NN)nc3ccccc3c2=O)c(C)c1,0,0.5500849,2684 -55313,COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)cc1[N+](=O)[O-],0,0.20356466,13750 -55318,Cc1cc(C)c(C#N)c(Cl)n1,0,0.32668355,7659 -55324,Cc1ccc(C)c(NC(=O)Cc2csc(-c3ccccc3)n2)c1,0,0.5351442,2933 -55330,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.06734204,22740 -55338,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1,0,0.06342797,22886 -55355,CC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C,0,0.22753271,12259 -55364,Oc1cccc(NC(=S)Nc2ccc(SC(F)F)cc2)c1,0,0.5923517,2109 -55382,Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(C#N)cc3)c2c1C,0,0.7560643,644 -55384,Cc1ccsc1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.45923123,4221 -55387,CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1,0,0.4066815,5385 -55403,S=c1[nH]cc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.58010477,2254 -55446,CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1,0,0.28951785,9114 -55448,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1,0,0.23904654,11556 -55459,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.14176181,18109 -55460,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(F)c(F)c1F,0,0.3269527,7644 -55489,N#CCC(=O)NN1Cc2ccccc2C1=N,0,0.1826344,15151 -55496,CCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc(OCC)c1OCC,0,0.71900016,867 -55511,C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21,0,0.11389086,20113 -55529,c1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1,1,0.80476755,378 -55551,Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)nn12,0,0.08262622,22065 -55556,COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.09570039,21294 -55557,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1,0,0.44247428,4595 -55572,Cc1cccc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1C,0,0.5309853,2980 -55579,CCCNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(OCC)cc1,0,0.09541797,21306 -55610,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCC2)cc1,0,0.59955156,2007 -55621,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(SC(F)F)cc1,0,0.16523793,16370 -55641,O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,1,0.7032807,972 -55687,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.064491965,22852 -55688,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.17751193,15510 -55694,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.050766084,23222 -55701,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.14516264,17842 -55707,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CC(C)(C)C)c1,0,0.19900034,14057 -55718,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccs2)n1,0,0.35026136,6918 -55720,COC(=O)Cc1csc(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1,0,0.46555632,4110 -55725,COC(=O)c1ccc(CNCC(=O)Nc2ccc(C(=O)OC)cc2)cc1,1,0.2121267,13223 -55738,CC(C)Cn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.22142817,12635 -55769,CCOC(=O)c1sc(NC(=O)Nc2ccccc2F)nc1C,0,0.37829295,6141 -55790,CCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.78568846,462 -55797,Cc1ccc(C(=O)N/N=C2\CCc3ccccc32)c(C)c1,0,0.4512645,4388 -55809,CCNC(=S)N/N=C/c1cccc(C)c1,0,0.1723784,15877 -55812,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.6696232,1260 -55818,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O,0,0.29552713,8847 -55859,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.04764249,23281 -55888,NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.26768637,10056 -55896,COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1,0,0.14022265,18230 -55898,O=C(COC(=O)c1cccc(Br)c1)NCCc1ccc(F)cc1,0,0.1886327,14760 -55922,COc1ccc(CCNC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.07710322,22344 -55926,Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S,0,0.592867,2105 -55929,COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1O,1,0.939009,20 -55934,CN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.20979682,13372 -55939,CC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1,0,0.17313297,15837 -55941,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21,0,0.1615339,16639 -55991,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2)s1,0,0.59107023,2130 -56014,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1,0,0.42707965,4934 -56034,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.12530142,19275 -56041,Cc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1C,0,0.10304089,20807 -56050,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)CC2)c1C,1,0.3232512,7785 -56055,CCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1,0,0.13931462,18310 -56065,Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.32457134,7731 -56091,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1,0,0.5605095,2537 -56109,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1O,0,0.5293793,3004 -56118,COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1OC,0,0.31896767,7929 -56125,O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2810286,9452 -56126,CCN(CC)S(=O)(=O)c1cccc(N=NC2=C(O)CCCC2=O)c1,0,0.2672976,10073 -56132,CCN(CC)S(=O)(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.29676387,8795 -56148,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.146402,17750 -56150,O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.3261712,7675 -56164,O=S(=O)(/C=C/c1ccccc1)NCc1ccccc1Cl,0,0.5364566,2914 -56208,Cc1ccc(NC(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.121937536,19531 -56218,COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.111719094,20265 -56230,Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1,0,0.3588961,6674 -56232,COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2,0,0.6081702,1902 -56261,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1-c1ccccc1,0,0.47073835,4000 -56267,COc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1,1,0.9120895,47 -56293,Cc1ccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C,0,0.34661755,7023 -56318,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2OC)c1,0,0.11888373,19756 -56334,O=C(/C=C/c1ccco1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18698612,14860 -56341,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1,0,0.45203653,4375 -56361,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1,0,0.1680878,16173 -56386,CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2OC)ccc1C,0,0.13454504,18630 -56390,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c1,0,0.2949001,8879 -56409,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.20788118,13484 -56422,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C,0,0.14165647,18116 -56423,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ncc(Cl)cc1Cl,0,0.2732339,9809 -56434,COC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.49071643,3640 -56446,Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.26332152,10283 -56462,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1C,0,0.43002298,4865 -56474,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.31674573,8005 -56480,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.095158376,21323 -56493,O=[N+]([O-])c1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl,1,0.33586088,7344 -56534,CCc1cc2c(=O)[nH]c(Cc3ccc(OC)cc3)nc2s1,0,0.59726894,2033 -56548,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1,0,0.29101953,9061 -56557,Cc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C,0,0.12934476,18970 -56570,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3OC)ccc2N2CCCCC2)cc1,0,0.34479865,7070 -56576,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.3624247,6567 -56580,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1,1,0.565151,2462 -56592,O=C(COc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.3016587,8595 -56615,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.3255759,7696 -56616,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)Cc1cccs1,0,0.41451257,5206 -56671,CCOC(=O)Nc1ccc2c(COC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1,0,0.138732,18353 -56700,COc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1,0,0.5668376,2436 -56703,CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCCC2)cc1,0,0.3765814,6180 -56705,CC(O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22689363,12287 -56728,CN(C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O,0,0.6073806,1913 -56733,Oc1ccc(-c2c(-c3cscn3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1,0,0.8133792,335 -56746,CCN(CC)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccccc2F)c1,0,0.29364103,8925 -56762,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1C,0,0.1776873,15501 -56784,COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1O,0,0.43851313,4682 -56814,COc1ccccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.28027493,9488 -56820,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)O)cc1,0,0.18649055,14896 -56832,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.100064516,21000 -56843,CC(=O)c1cccc(S(=O)(=O)NCC2CCCCC2)c1,0,0.14628702,17762 -56856,COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1,0,0.23307733,11902 -56867,Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1,1,0.70508647,960 -56891,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1cccc(Cl)c1,0,0.42745274,4924 -56908,COc1ccc(NC(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.42224854,5045 -56911,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1,0,0.4051971,5421 -56928,NCC(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.61492306,1830 -56955,COC(=O)N/N=C/c1ccccc1OCc1ccccc1,0,0.32914802,7574 -56957,COc1cccc(NC(=O)CCC(=O)Nc2cccc(OC)c2)c1,0,0.15012509,17478 -56965,Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)o1,0,0.2545417,10744 -56967,Cc1cc(C)n(C(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.0913848,21546 -57003,CN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccccc1,0,0.7575855,629 -57034,CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.23256417,11936 -57043,O=C(NCCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.22547922,12375 -57048,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccccc4Cl)CC3)c(=O)c2=O)CC1,0,0.28362978,9345 -57061,CCN(CC)c1cc(-c2ccccc2)ncn1,0,0.43612492,4728 -57082,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)c3ccc4c(c3)OCCO4)c(C)n2n1,0,0.4745858,3932 -57088,COc1ccc(OC)c(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1,0,0.71191025,912 -57104,COc1ccccc1OCC(=O)NNC(=O)c1ccoc1C,0,0.09388125,21412 -57120,COC(=O)NNC(=O)Cc1cccc2ccccc12,0,0.116243795,19938 -57159,COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC,0,0.28603292,9247 -57200,C=CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.35811538,6701 -57204,CCC1CCc2c(sc(NC(C)=O)c2C#N)C1,0,0.40015706,5557 -57215,COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1,0,0.6711602,1245 -57236,C/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(C)o1,0,0.21477073,13059 -57237,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,0,0.23881859,11571 -57264,COC(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.19972517,13998 -57294,COc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O,0,0.8633043,148 -57299,Cn1c(CCNC(=O)c2cccs2)n[nH]c1=S,0,0.16476993,16413 -57300,Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O,0,0.35046124,6912 -57301,O=c1oc2ccccc2cc1-c1ccc(O)cc1O,0,0.7559155,645 -57320,COC(=O)c1ccc(N2OC3(C)C=CC2CC3)cc1,0,0.2077147,13492 -57321,CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C,0,0.38751283,5906 -57336,COc1cc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O,0,0.4230475,5019 -57356,Cc1cccc(C(=O)c2c[nH]cc2-c2ccccc2)c1,0,0.673371,1229 -57382,Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.16840121,16146 -57389,Cc1ccc(OP(=O)(Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2ccc(C)cc2)cc1,0,0.25279868,10824 -57454,CN(C)/C=C(\C(=O)c1ccc(F)cc1F)c1nnnn1-c1ccccc1,0,0.4227561,5031 -57466,Cc1nn(C)cc1CNC(=O)C1(C)CC1(Cl)Cl,0,0.184464,15017 -57474,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N,0,0.3474373,7006 -57476,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)c1ccccc1Br,0,0.25589293,10675 -57503,COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,1,0.6187343,1791 -57510,O=C(O)c1cc2c(cc1Br)OCCCO2,0,0.14047961,18211 -57512,CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.23033355,12084 -57520,O=C(Nc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.2509087,10926 -57530,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1,0,0.13073984,18863 -57535,CCOC(=O)c1c[nH]c(=O)c(Br)c1O,0,0.21197116,13233 -57541,COc1cccc(C=Nc2ccc(C)c(F)c2)c1O,0,0.58380216,2219 -57543,COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O,0,0.7172455,880 -57545,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.3296698,7558 -57558,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.12989044,18933 -57561,Cc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F,0,0.10075119,20962 -57567,Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Br,0,0.3147203,8082 -57596,COc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1,0,0.566865,2435 -57599,CCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc(C)cc2)C1,0,0.3834734,5999 -57605,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.16733967,16221 -57608,CCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.11246143,20217 -57612,CC/C(=N/N=C(\CC)c1ccccc1)c1ccccc1,0,0.40913197,5322 -57663,Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12,0,0.29850045,8728 -57681,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1C,0,0.45800686,4248 -57693,Cc1nn(C)c(-c2n[nH]c(=S)n2-c2ccccc2)c1Cl,0,0.30361068,8495 -57716,O=C(c1ccco1)N1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])CC1,0,0.12676865,19162 -57717,CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1,0,0.4627835,4158 -57729,O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1,0,0.43850732,4683 -57747,COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)cc1O,0,0.54732394,2735 -57751,COC(=O)CCCC(=O)Nc1ccc(Br)cc1,0,0.1523303,17315 -57752,COc1cc(OC)c2cc[nH]c2c1,0,0.26513442,10190 -57762,S=C(Nc1cccc(Br)c1)c1ccccc1,0,0.3704866,6343 -57805,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccco2)cc1,0,0.43293348,4799 -57809,CCONC(=NC)c1nonc1N,0,0.12373258,19389 -57814,CCNC(=S)NNC(=O)CCn1cc(C)cn1,0,0.16373496,16483 -57823,CCOc1ccccc1CNC(=O)c1nn(CC)cc1[N+](=O)[O-],0,0.13739656,18452 -57835,CN(CC/C=C1/c2ccccc2CSc2ccccc21)CCCO,0,0.5940333,2084 -57845,CC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.3756804,6198 -57854,NNC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2,0,0.24232261,11374 -57865,CN(C)Cc1ccccc1Sc1ccccc1Br,0,0.4682374,4052 -57867,COc1cc(CNc2nc3ccccc3n2C)cc(OC)c1OC,0,0.5665892,2444 -57877,COc1ccnc(CSC(N)=Nc2cccc(C(F)(F)F)c2)c1,0,0.27706897,9633 -57923,Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2C)cs1,0,0.4876708,3696 -57926,COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1OC,0,0.51742107,3201 -57929,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,0,0.29834005,8737 -57962,Cc1ccc(OCC(=O)NNC(=O)c2ccoc2C)c(Br)c1,0,0.23868524,11585 -58000,CCCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2,0,0.659273,1359 -58017,COc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.3418818,7153 -58024,Cc1nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.46136364,4182 -58027,COc1cc(OC)cc(-c2nn[nH]n2)c1,0,0.11857218,19775 -58071,CC1(C(=O)N2CCOCC2)CC1(Cl)Cl,0,0.1070698,20581 -58087,Cc1cccc(C)c1OCc1nc2ccccc2[nH]1,0,0.54828924,2713 -58106,CCCCC1NC(=S)N(C2CCCCC2)C1=O,0,0.17495038,15696 -58108,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1,0,0.40539184,5416 -58160,Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1,0,0.14047392,18212 -58165,O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1,0,0.5524455,2650 -58169,O=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1,0,0.20593987,13608 -58180,C=CCNC(=S)NNC(=O)c1csc(CC)c1,0,0.23502521,11795 -58185,CCCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1,0,0.20588142,13611 -58188,C#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O,0,0.47900736,3851 -58220,COC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.19971965,13999 -58238,Cc1ccccc1Cn1nc(C)c(NC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.37464496,6232 -58249,COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1,0,0.5471254,2740 -58252,O=C(NC1CONC1=O)OCC(Cl)(Cl)Cl,0,0.19946977,14021 -58256,CCNC(=S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.5946199,2074 -58273,O=C(NCc1ccccc1)c1ccc(Br)cc1Br,0,0.33533454,7364 -58281,Cc1ccc(-n2nnnc2/C=C\Nc2cc(C)on2)cc1,0,0.62461585,1730 -58284,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.31499675,8072 -58287,Cc1cc(Br)ccc1OCC(=O)NNC(=O)Cc1ccccc1,0,0.20039894,13950 -58305,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc3ccccc3nc2C)cc1,0,0.6647292,1304 -58311,CCCCC(=O)N/N=C/c1sccc1C,0,0.2534819,10783 -58323,Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O,0,0.45296857,4349 -58354,CCc1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.33153087,7502 -58356,O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.4449053,4540 -58396,CCCc1nn(C)c(C(=O)Nc2ccc(C)c(C)c2)c1Cl,0,0.4157583,5177 -58434,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1,0,0.37791488,6154 -58454,O=C(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccccc2F)c1,0,0.17775337,15495 -58456,Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)cn1,0,0.2235354,12502 -58469,COc1cccc(C2[C@H](C)C3(CCN2C)OCCO3)c1,0,0.19520679,14312 -58474,COc1ccc(OCC(=O)NC(=S)Nc2ccccc2F)cc1,0,0.28070304,9469 -58479,Cc1scc(C(=O)N/N=C/c2ccc(Cl)s2)c1C,0,0.6393339,1565 -58491,Cc1cc(NC(=O)c2ccccc2F)on1,0,0.19458081,14356 -58493,CC(N)=Nc1ccc([N+](=O)[O-])cc1,0,0.19303775,14465 -58502,COc1ccccc1/C=N/NC(=O)C(=O)N1CCN(c2ccccc2OC)CC1,0,0.3774151,6164 -58504,Nc1c([N+](=O)[O-])cnnc1-c1ccccc1,0,0.2683576,10014 -58544,COc1ccccc1CNC(=S)NCCc1ccccc1,0,0.2819878,9410 -58565,Cc1c(Cl)c(C(=O)N2CCCC2)nn1C,0,0.116167866,19945 -58590,CC12CCC(C(=O)Nc3c(Cl)cccc3Cl)(C(Br)C1=O)C2(C)C,0,0.391736,5785 -58598,CSC[C@@H]1NC(=S)N(c2ccc(C)cc2)C1=O,0,0.19998,13980 -58650,COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1,0,0.54482627,2774 -58657,O=C(N/C(=C\c1ccccc1)C(=O)N1CCN(CCO)CC1)c1ccccc1,0,0.102567844,20835 -58670,N=C1C(=O)OCC1c1ccccc1NC(=O)c1ccc(F)cc1,0,0.3283277,7601 -58671,Cc1cc(C)c2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1,0,0.19445461,14362 -58683,CCN(CC)CCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,0,0.5195323,3164 -58692,COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1,1,0.33799753,7272 -58702,CCOc1ccc(NC(C)C(=O)N/N=C/c2cccs2)cc1,0,0.27972674,9514 -58717,NC(=O)CSc1nnnn1-c1cccc(Cl)c1,0,0.10055948,20975 -58730,CCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1,0,0.5683605,2411 -58731,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,0,0.2486893,11050 -58733,CC/C(=N\NC(=O)c1ccoc1C)c1ccc(C)o1,0,0.2963502,8815 -58752,Cc1c(C)n(CCC#N)c2ccc(Cl)cc12,0,0.4440432,4553 -58753,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Br)cc1,0,0.1982713,14102 -58760,COc1ccc(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.08673252,21811 -58771,O=C(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.27597335,9679 -58773,CCOC(=O)C1C(C)=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1,0,0.29426286,8900 -58782,Cc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1,0,0.25260848,10834 -58810,C=CCNCCCCOc1ccccc1,0,0.21754472,12874 -58814,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1,0,0.20440716,13706 -58817,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1,0,0.18141876,15246 -58820,N#CCc1cc(-c2ccccc2)n[nH]1,0,0.31620112,8028 -58829,CCc1c(OC(C)=O)c2ccccc2n(C)c1=O,0,0.24025162,11497 -58862,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,0,0.46607044,4097 -58866,CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(O)C1,0,0.2993396,8690 -58871,CS/C(=N\NC(N)=O)c1ccccc1,0,0.12387794,19381 -58890,CCN(C(=O)CCC(=O)N(CC)c1ccccc1)c1ccccc1,0,0.32683498,7652 -58894,COc1ccc(Cl)cc1N(CC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O,0,0.1858947,14938 -58896,Cc1ccc(Cn2cnc3ccccc32)cc1C,0,0.43114707,4846 -58900,O=C1CCCCC1S(=O)(=O)c1ccccc1,0,0.1585789,16841 -58916,CNC(=O)Oc1ccc(-c2cn3cc(C)ccc3n2)cc1,0,0.4353896,4746 -58924,Cc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,0,0.19188172,14557 -58927,O=C(c1ccccc1)C(CN1CCCC1)c1ccccc1,1,0.5535425,2638 -58935,Cc1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)O,0,0.09364428,21420 -58997,Cc1cccc(NC(=S)NNC(=O)c2csc(C)c2)c1,0,0.1990235,14055 -59002,Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1,0,0.25561598,10693 -59006,NC(=O)N/N=C/c1ccccc1OCC(=O)NCc1ccccc1,0,0.17656295,15578 -59021,Cc1cccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.25335774,10794 -59040,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.27032098,9923 -59054,CC1=NN(C(=O)c2cc(C)nn2C)C(O)(C(F)(F)F)C1,0,0.33767885,7284 -59087,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.33910632,7237 -59090,COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1,0,0.5391139,2865 -59095,COC(=O)c1ccc(SC)cn1,0,0.1858654,14940 -59107,O=C(Nc1ccccc1)c1ccsc1,0,0.23015489,12091 -59128,O=C1C2C(C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)C1C=CC2C12CC2,0,0.4788179,3854 -59139,O=C(Nc1ccccc1[N+](=O)[O-])c1cccnc1Cl,0,0.24454923,11264 -59195,Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.27018192,9926 -59202,CCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)ccc1OC)S(C)(=O)=O,0,0.38494226,5963 -59264,COc1cccc2c1CCC(NC(C)=O)C2=O,0,0.17312358,15838 -59307,COc1ccc(Br)cc1CNc1ccc(S(N)(=O)=O)cc1,0,0.43638,4722 -59320,CC(=O)N/C(=C/c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.11664317,19911 -59326,COc1ccc(C(=O)Cc2ccccc2)cc1OC,0,0.2752215,9712 -59341,CNCc1ccccc1Sc1cccc(O)c1,0,0.436972,4709 -59379,Cc1ccc(Nc2ncccc2C(N)=O)cc1,0,0.20934646,13392 -59403,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.15156679,17367 -59407,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)o1,0,0.33623174,7327 -59410,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccc(O)c1,0,0.58941096,2149 -59419,CC(C)N1CCN(c2ccc(O)cc2)CC1,0,0.23601745,11739 -59435,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1,0,0.39203805,5780 -59447,CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)C#N)cc1,1,0.48735988,3703 -59449,Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12,0,0.8030696,385 -59463,CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc21,0,0.8059283,373 -59477,CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.18175541,15211 -59478,Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)c1,0,0.5758097,2304 -59504,Cc1ccc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)o1,0,0.5457119,2759 -59526,CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.38870764,5866 -59529,CC/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1,0,0.41656914,5159 -59567,O=C(NCCCN1CCN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1,0,0.22522607,12395 -59568,Cc1nn(C)c(C(=O)N/N=C/c2ccc(Br)cc2)c1Cl,0,0.5402673,2844 -59571,Cc1ccc(Nc2ncccc2C(N)=O)cc1[N+](=O)[O-],0,0.24260426,11357 -59584,C=CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.32993606,7549 -59606,CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1,0,0.69084245,1075 -59616,Cc1nc(Cl)sc1C(=O)Nc1ccccc1,0,0.30594802,8400 -59651,CCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1,0,0.42014852,5081 -59653,Cc1cc(C)cc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)c1,0,0.1781399,15468 -59669,CCOC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1,0,0.3058765,8405 -59679,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.21751396,12877 -59686,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)O,0,0.31760916,7973 -59693,O=C(COC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.21486513,13052 -59705,COc1ccc(CCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.2381795,11609 -59708,CCC(=O)N/N=C(\C)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.10971397,20396 -59715,Cn1cc(Br)c(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1,0,0.5432541,2796 -59729,O=C(Nc1ccccc1)c1ccc[nH]1,0,0.19231357,14517 -59737,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0,0.20260055,13813 -59794,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(O)cc1,0,0.16268621,16559 -59806,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F,0,0.1762795,15609 -59808,O=C(O)C1CCCCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.167432,16211 -59809,O=C(CC(C(=O)O)c1ccccc1)Nc1ccccc1,0,0.3387862,7251 -59818,Cc1ccccc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.2830703,9362 -59829,Cc1cc(C)cc(N2CN=c3s/c(=C\c4ccco4)c(=O)n3C2)c1,0,0.5272972,3035 -59833,S=C(NCc1cccs1)Nc1ccccc1Cl,0,0.35642064,6754 -59854,Nn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.4868395,3713 -59862,COc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.13564847,18557 -59870,Cc1ccccc1C(=O)OCCN1CCOCC1,0,0.16049278,16709 -59876,CC1CCN(CCOc2ccc(Cl)c(Cl)c2)CC1,0,0.34863347,6973 -59890,Cc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1,0,0.3185686,7939 -59900,C=CCNCCOCCSc1ccc(Cl)cc1,0,0.3242282,7744 -59905,Cc1cc(C)cc(N2CN=C3SCC(=O)N3C2)c1,0,0.31811407,7955 -59935,CCCCN(C)CCOc1ccccc1OCC,0,0.23333396,11888 -59940,CC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C,0,0.27445322,9752 -59947,COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1,0,0.77865994,511 -59949,COc1cccc(C(=O)Nc2cc3c(cc2C(C)=O)OCCO3)c1,0,0.36460435,6516 -59958,CCc1cccc(OCCn2ccnc2)c1,0,0.26119095,10411 -59964,C=CCc1cccc(OC)c1OCCOCCn1ccnc1,0,0.16704446,16244 -59978,N/C(=N\OC(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.22908849,12156 -59992,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C)CC1,0,0.12277401,19467 -59997,COCCNC(=S)Nc1ccc2nsnc2c1,0,0.26453912,10222 -60006,Cc1cc(Br)ccc1OCCn1ccnc1,0,0.3140033,8108 -60011,CCc1cccc(OCCCCNCCCOC)c1,0,0.29086456,9066 -60017,CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.2927823,8959 -60018,COc1ccccc1/C=C/C(=O)N1CCCC1,0,0.50072324,3463 -60020,C=CCN(CC=C)CCOc1cccc2ccccc12,0,0.46037176,4197 -60027,COc1ccccc1OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.24624905,11167 -60040,C=CCc1cc(C)ccc1OCCOCCn1ccnc1,0,0.11066088,20346 -60060,COc1cccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.23789884,11627 -60065,Cc1ccc(NC(=S)NCCc2ccccc2)c(C)c1,0,0.26846766,10008 -60077,COCCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.5958217,2052 -60080,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(C)c1,0,0.25748235,10616 -60083,O=C(COc1ccccc1[N+](=O)[O-])NCc1cccnc1,0,0.12780473,19093 -60090,CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1,0,0.54093766,2837 -60093,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1N,0,0.44690523,4496 -60098,COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12,0,0.35017672,6924 -60107,O=C(NCCCO)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.12734278,19123 -60144,COc1ccc(OCCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.20095694,13922 -60148,CC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.3398069,7221 -60163,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC1,0,0.11833686,19787 -60167,CCCCNC(=S)Nc1ccc(Cl)cc1,0,0.33610693,7334 -60170,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F,0,0.2852139,9284 -60172,Cc1ccc(CSCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.18501014,14985 -60183,COc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1,0,0.19789337,14132 -60191,CCOc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.28079924,9463 -60245,CN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.3237127,7764 -60253,COc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1,0,0.36938885,6376 -60268,CC(=O)Nc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1,0,0.3997198,5568 -60292,CCOc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1,0,0.6525204,1423 -60305,CNC(=O)C1=C(C)NC(=S)NC1c1cc2c(cc1OC)CCCC2,0,0.58837783,2165 -60307,Cc1nc(SCc2ccccc2)c([N+](=O)[O-])[nH]1,0,0.28493586,9295 -60337,CCNC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1,0,0.15171398,17359 -60338,S=c1[nH]nc(CCc2ccccc2)n1-c1ccccc1,0,0.30859593,8320 -60356,COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1OC,0,0.45099083,4397 -60372,COc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.25802252,10586 -60422,Cc1cccc(NC(=S)NC2CCCCCC2)c1C,0,0.2801119,9499 -60423,Cc1ccc(C)c(NC(=S)NCc2cccs2)c1,0,0.34688637,7018 -60431,CCOP(=O)(c1ccccc1)C(O)c1ccc(Br)cc1,0,0.39760676,5638 -60438,Fc1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.53783035,2885 -60442,COC(CNC(=S)Nc1ccc([N+](=O)[O-])cc1)OC,0,0.2287501,12173 -60445,NC(=O)Cc1nc(-c2ccccc2)cs1,0,0.16093136,16679 -60450,CC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1,0,0.11537919,19997 -60465,CCCCNC(=S)NC(=O)c1ccccc1Br,0,0.27515963,9718 -60476,Fc1cccc(NC(=S)NCc2cccnc2)c1,0,0.20303947,13779 -60479,Cc1cc(Cl)ccc1NC(=S)NCC(C)C,0,0.28121895,9445 -60495,COc1ccc(NC(=S)N2CCCC2)cc1,0,0.16324247,16520 -60497,Cc1cccc(C)c1NC(=O)C(=O)NCCCN1CCOCC1,0,0.11869405,19766 -60505,C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.33242345,7468 -60512,CCOc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.21037528,13341 -60550,CCOc1ccc(C(=S)N2CCCC2)cc1OC,0,0.18139829,15248 -60553,CC(=O)N1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,0,0.13254277,18743 -60556,Cc1occc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.28572652,9261 -60575,COc1ccc(CNC(=S)Nc2cc(OC)ccc2OC)cc1,0,0.4666512,4087 -60586,COc1ccccc1NC(=S)NN1CCN(C)CC1,0,0.21043472,13337 -60588,COc1cccc(NC(=S)NCc2ccncc2)c1,0,0.21097307,13298 -60592,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.14026542,18226 -60597,COc1ccc(CCCC(=O)NCc2ccccc2)cc1C,1,0.2316589,12004 -60600,COC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,0,0.41478875,5198 -60608,CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.4030242,5484 -60623,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccccc1C(F)(F)F,0,0.37884206,6124 -60638,CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1,0,0.5483216,2710 -60660,COc1ccc(NC(=O)C(OC)c2ccccc2)cc1Cl,0,0.29234058,8989 -60672,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-],0,0.31876224,7934 -60679,COc1cccc2cc(C(=O)NCc3ccco3)c(=O)oc12,0,0.26310876,10296 -60694,Cc1cccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)c1C,0,0.22785021,12235 -60697,O=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCOCC1,0,0.2758666,9684 -60732,O=C(C(Cl)Cl)N1CCN(c2ccccn2)CC1,0,0.2580669,10579 -60738,COc1cc(C)ccc1OCCOCCOc1ccc([N+](=O)[O-])cc1,0,0.4537645,4329 -60741,COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cccs1,0,0.6552598,1397 -60743,O=C(Cn1cncn1)c1ccc(F)cc1F,0,0.21825753,12834 -60766,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)o1,0,0.15270428,17287 -60783,COCc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1,0,0.20309585,13774 -60787,COC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.20343855,13755 -60800,COc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.38307908,6006 -60804,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(C)cc2)ccc1C,0,0.23959133,11531 -60811,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)o1,0,0.32903236,7579 -60830,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl,0,0.2669533,10089 -60832,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.4723477,3970 -60836,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,0,0.19277528,14484 -60842,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1,0,0.19256635,14500 -60854,CCC(C)NCCOc1cccc(Br)c1,0,0.14757963,17666 -60859,Cc1cccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)c1,0,0.22456463,12436 -60863,CC(=O)Nc1ccccc1NC(=O)c1cccc2ccccc12,0,0.40890494,5323 -60898,Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc1C(=O)N(C)C,0,0.73261786,772 -60905,CC(C)(C)NC(=O)C(=O)NCCC1=CCCCC1,0,0.14303195,18007 -60913,C=CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O,0,0.2752663,9710 -60933,CC(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1,1,0.317953,7963 -60991,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.11230167,20225 -61030,CCNS(=O)(=O)c1cc(OC)c(Cl)cc1OC,0,0.14159454,18123 -61033,COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC,0,0.5015698,3446 -61037,CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1,0,0.3175843,7975 -61060,Cc1ccccc1CSc1nc2ccccc2c(=O)[nH]1,0,0.48628822,3720 -61064,COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.3334973,7428 -61093,CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.38239533,6024 -61096,CC1CC(OCC(O)CN2CCOCC2)CC(C)(C)C1,0,0.20687975,13550 -61106,COc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1,0,0.21664497,12938 -61111,Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1,0,0.18819034,14784 -61112,Nc1cc(C(F)(F)F)cc2c1SCC(=O)N2,0,0.49642086,3544 -61113,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,0,0.33303317,7447 -61114,COc1cc(/C=C/C(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.14150538,18131 -61115,COc1ccc(C(C)NC(=O)c2ccc(Br)cc2)cc1OC,0,0.2623284,10338 -61127,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.5003969,3470 -61157,CC(C)c1ccc(-c2nnc(N)s2)cc1,0,0.3031848,8517 -61161,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1cccnc1,0,0.1546984,17141 -61164,CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.18171792,15216 -61189,CCN1C(=O)C(CC(=O)NC)N(NC(=O)c2ccccc2)C1=S,0,0.106158204,20638 -61192,COC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1,0,0.5770237,2289 -61193,CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2cccs2)cc1,0,0.31172636,8196 -61196,Cc1cc(Nc2ccccc2[N+](=O)[O-])nc2ccccc12,0,0.5957429,2054 -61199,O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.26494998,10204 -61219,Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.18061005,15300 -61222,CC(C)NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.11149354,20284 -61226,CS(=O)(=O)N1CCN(C(=S)NCc2ccc(F)cc2)CC1,0,0.1162315,19939 -61228,CCOC(=O)C1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)CC1,0,0.067237645,22746 -61239,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)c1,1,0.7855393,464 -61247,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1,0,0.13787879,18417 -61251,S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1Cl,0,0.2783592,9575 -61254,CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1,1,0.50586104,3364 -61275,CCOC(=O)c1sc(/N=C/N(C)C)nc1C,0,0.2497758,10990 -61279,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1Cl,0,0.43070292,4852 -61287,Cc1ccc(C(=O)CNc2ccccc2C)cc1,0,0.44833416,4467 -61292,COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.24166372,11406 -61298,COCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.11600592,19956 -61302,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC,0,0.20200942,13849 -61321,CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O,0,0.60701257,1915 -61323,Cc1ccc(C(=O)N/C(=C\c2ccc(C(C)C)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.08166649,22121 -61333,COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(F)cc1,0,0.2167631,12927 -61352,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccccc2F)o1,0,0.42067525,5072 -61369,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.41020384,5300 -61385,C[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1,0,0.05494926,23132 -61398,CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CC(C)C)NC(=O)OC(C)(C)C)nn1,0,0.09004539,21634 -61401,C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.14691103,17715 -61416,C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.14691103,17716 -61432,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1,0,0.17552662,15657 -61447,C[C@@H]1CCC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.14691103,17717 -61468,COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O,0,0.17716393,15535 -61492,CC(Cc1ccccc1)C(=O)NCc1ccncc1,0,0.15385656,17211 -61498,C#CCNC(=O)/C=C/c1ccc(OC)cc1,0,0.1829388,15133 -61513,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)O,0,0.14719234,17696 -61549,CSCC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.13765174,18432 -61571,CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1,0,0.10284734,20822 -61581,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.064031616,22873 -61591,O=P(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1,0,0.45831534,4237 -61615,NCCCC[C@H](N)c1nnc([C@H](CCC(=O)O)NC(=O)C2CCNCC2)o1,0,0.10605897,20642 -61617,O=C(O)CCCNC(=O)Nc1ccccc1,0,0.08599995,21858 -61689,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.06832383,22703 -61701,CCC/C=C(\CCC)C(NC(=O)OCC(C)C)c1ccc(C(=O)OC)cc1,0,0.29843858,8735 -61758,COC(=O)c1nc(N)sc1-c1ccc(Cl)c(Cl)c1,0,0.5499529,2687 -61763,CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.49902624,3492 -61769,Cc1cc(N2CC(C(=O)NCc3cccnc3)CC2=O)ccc1C(C)C,0,0.17655052,15581 -61775,COCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccs1,0,0.14262566,18038 -61783,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N2CCOCC2)n1,0,0.34111747,7181 -61809,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(Cl)cc2)n1,0,0.44603893,4518 -61821,CC(=O)NCC1COc2ccccc2O1,0,0.16302213,16535 -61828,COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1,0,0.7717044,548 -61836,Cc1nn(CC(=O)O)c(C)c1N,0,0.08775837,21755 -61844,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1,0,0.15344359,17243 -61847,COc1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)c(OC)c1,0,0.20174766,13869 -61848,CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1,0,0.51286376,3267 -61897,Cc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c(C)c1,0,0.18378055,15065 -61955,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.088870205,21703 -61958,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1OC,0,0.15127905,17392 -61987,COc1ccnc(N=CNOCc2ccc(Cl)cc2)c1C#N,0,0.5781457,2278 -62018,Nc1nnc(SCc2ccccc2F)s1,0,0.23106964,12040 -62052,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.2549468,10727 -62074,CCCCNC(=O)CC1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O,0,0.3033482,8510 -62080,COc1ccc(-c2cn3cccnc3n2)cc1NS(=O)(=O)c1ccccc1,0,0.43282118,4804 -62082,CCC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1,0,0.29868293,8719 -62104,COc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)cc1,0,0.059286915,23014 -62119,COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.15225549,17323 -62171,Cc1ccnc(NC(c2ccccc2O)c2oc(CO)cc(=O)c2O)c1,0,0.59724957,2034 -62173,COc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1OC,0,0.07742336,22327 -62216,CC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.14431624,17908 -62228,Cc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)c1,0,0.16489644,16405 -62235,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.2322572,11958 -62281,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.561059,2529 -62304,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.2528056,10822 -62319,Cc1cccc2c(N=O)c(O)[nH]c12,0,0.39057845,5812 -62320,COC(=O)c1cc(N=Nc2c(C)[nH]c3ccccc23)cc(C(=O)OC)c1,0,0.60752,1911 -62342,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C#N)c1C,0,0.7241286,840 -62370,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.49924707,3487 -62373,CC1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.59736747,2030 -62387,CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1,0,0.18190467,15204 -62400,COC(=O)c1cc(N=Nc2sc(N)nc2C)cc(C(=O)OC)c1,0,0.40818003,5351 -62401,N#CCC(=O)Nc1ccc(C(=O)NCc2cccc(Cl)c2)cc1,0,0.2335384,11874 -62410,COc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1,0,0.3849993,5959 -62414,C/C(=N\Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.74986553,684 -62421,COc1ccc2oc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c(C)c2c1,0,0.80742836,367 -62436,Cc1nc(C)c(-c2nnc(-c3ccccc3Cl)o2)cc1C(=O)NN,0,0.63216513,1651 -62457,COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1,0,0.6842655,1130 -62473,Cc1cc(Br)ccc1SCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.5811341,2244 -62478,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1,0,0.11396103,20110 -62488,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1,0,0.13139068,18815 -62490,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(CO)C2)c(C)s1,0,0.6886641,1095 -62492,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN(C)C,0,0.5923543,2108 -62532,CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.4724127,3969 -62537,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.07198346,22561 -62545,COCCNC(=O)C(=O)NNC(=O)CCc1ccccc1,0,0.10077509,20959 -62565,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1,0,0.38036022,6084 -62569,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)on1,0,0.14266871,18035 -62600,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,0,0.5593482,2552 -62613,COc1cc(C(=O)O)nc(OC)n1,0,0.10726777,20570 -62636,O=C(NCCCO)C(=O)NCc1ccccn1,0,0.094443604,21369 -62652,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.21285075,13183 -62654,Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.28083894,9462 -62670,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)n1,0,0.5545585,2626 -62674,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1ccccc1OC(F)(F)F,0,0.60403657,1948 -62685,COc1cccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c1,0,0.28388247,9338 -62718,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2ccc(NC(C)=O)cc2)C1,0,0.32985973,7554 -62752,CCc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1,0,0.2517509,10875 -62773,Cc1cccn2c(=O)c(C=O)c(N3CCCCC3)nc12,0,0.4884966,3681 -62779,Cc1ccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccco2)cc1,0,0.15715681,16965 -62781,CCN=C1SC(C(=O)Nc2cccc(Cl)c2)CC(=O)N1CC,0,0.13387688,18672 -62809,Clc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.5302598,2990 -62820,O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.48012996,3829 -62847,CC(=O)OC(C(=O)NC1CCCCC1)c1cccc(F)c1,0,0.17210422,15893 -62864,CCCCCCCCCCCCCCCCn1cc[n+](CC(C)=O)c1,1,0.49403015,3587 -62879,CCN(CC)C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.22925282,12147 -62899,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(=O)O,0,0.19951145,14017 -62912,O=S(=O)(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1,0,0.2021291,13843 -62934,Cc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.47544715,3913 -62952,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N2CCCCC2)c1,0,0.09662279,21221 -62953,COc1ccc(C2CCN(CC(=O)N(C)C)CC2O)cc1,0,0.17694275,15550 -62973,O=C(Nc1cccc(Cl)c1)NC1CC2CCC(C1)N2Cc1cccs1,0,0.23773423,11640 -62997,CCc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.27999863,9504 -63012,CCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.17581972,15642 -63019,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc(Cl)c1,0,0.09582968,21282 -63032,CCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.09673752,21210 -63037,CCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.30735216,8354 -63040,O=C(COc1ccc(Cl)cc1)NCc1ccncc1,0,0.16015443,16734 -63059,CC1CCCCN1C(=O)COc1ccc(F)cc1,0,0.12979503,18943 -63063,COc1ccccc1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O,1,0.35904124,6667 -63077,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1F)C(C#N)=C(N)O2,0,0.28341007,9351 -63085,O=C(NCC1CCCO1)C(=O)N/N=C/c1ccccc1C(=O)O,0,0.051497564,23206 -63087,S=C(Nc1ccccc1)Nc1cccc(Br)c1,0,0.35440406,6809 -63106,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1,1,0.79774004,410 -63113,COc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.44976246,4433 -63115,O=C(Cc1cccs1)N/N=C\c1ccc(O)cc1,0,0.30509517,8441 -63130,O=C(Nc1ccc(O)cc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1,0,0.0882288,21730 -63163,Cc1n(C)c2cc(Cl)ccc2[n+]1Cc1ccccc1,0,0.48589545,3729 -63234,CC12CCC(C[N+](C)(C)C1)C2(C)C,0,0.29785824,8756 -63236,CCSC1=NN1c1cc(C)nc(N)n1,0,0.2858559,9253 -63252,CCN1CCN(CC(O)COCc2cc(OC)c(OC)c(OC)c2)CC1,0,0.26897055,9979 -63261,OCCNCc1cccc(OCc2ccccc2Cl)c1,0,0.3661431,6475 -63265,COc1cc2c(cc1OC)C(C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(c1cccnc1)N(C)C2=O,0,0.3117223,8197 -63288,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C(N)=O)cccn2c1C(=O)c1ccc(F)cc1,0,0.40445185,5444 -63290,Cc1nn(C(=O)CCCn2cc([N+](=O)[O-])cn2)c(C)c1Cl,0,0.14460145,17878 -63304,COc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ccccn4)CC3)C2c2ccc(F)cc2)cc1,0,0.21760039,12869 -63307,COc1ccc(NC2=NCC(C)S2)cc1,0,0.19287838,14477 -63308,Cc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1,0,0.17308496,15844 -63314,O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccn1,0,0.21242453,13208 -63329,CCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14317213,17998 -63343,COc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,0,0.35590082,6767 -63344,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.31121257,8222 -63364,O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.6050317,1933 -63368,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(Cl)cc1Cl,1,0.40117702,5526 -63398,O=C(NCCCCCCNC(=O)OCCO)OCCO,0,0.16142336,16642 -63418,CCOc1cc(/C=C2/NC(=O)NC2=O)cc([N+](=O)[O-])c1O,0,0.47122014,3992 -63430,O=C(COC(=O)c1ccc(O)cc1)Nc1nccs1,0,0.16077451,16688 -63461,NC(=O)NNC(=S)Nc1cccc2ccccc12,0,0.1606421,16699 -63510,COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3C)CC2)cc1,0,0.22053337,12681 -63523,CC1CCCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1,0,0.07221813,22550 -63534,COc1ccc(C(=O)N2CCN(Cc3nc(CC4CC4)no3)CC2)cc1,0,0.09596973,21271 -63598,Cc1ccccc1NC(=O)c1cn2c(nc3ccccc32)c(C#N)c1C,0,0.7501652,682 -63602,CC(C)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.33632678,7318 -63606,O=C(O)c1csc(N/N=C/c2ccc(Br)cc2)n1,0,0.506602,3354 -63608,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.17600742,15630 -63623,Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)c(C)c1,0,0.08764077,21763 -63651,COc1ccccc1CNC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)nn2c1C,0,0.5139166,3250 -63673,CC(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,1,0.24865195,11051 -63695,Cn1cc(CN2CCC(CO)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.5571923,2590 -63696,CSc1ccccc1NC(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.13098785,18846 -63699,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.10208166,20876 -63735,O=C(c1cc(Br)ccc1Cl)N1CCCC1,0,0.14893597,17549 -63771,CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1,0,0.14021692,18231 -63776,COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1,0,0.47519115,3921 -63782,CC(C)NC(=S)N(CCc1ccncc1)C(C)C,0,0.30436882,8464 -63799,COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC,0,0.13182871,18790 -63814,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C/C=C/c2ccccc2)CC1,0,0.29498222,8876 -63847,O=C(NCc1ccc(Cl)cc1)c1n[nH]c([N+](=O)[O-])c1Cl,0,0.14549541,17822 -63853,CCOC(=O)c1sc(=NC(=O)c2cccc(C)c2)n(C)c1C,0,0.40522665,5419 -63877,CCOc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1O,0,0.60189664,1981 -63878,COCCNC(=O)C(C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O,0,0.19030471,14662 -63912,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.09568517,21295 -63937,O=c1c([N+](=O)[O-])cccn1Cc1cccc(Cl)c1,0,0.3528633,6857 -63947,CC1CCC(C(=O)NC(C(=O)NCCc2ccccc2)C(C)C)CC1,0,0.14258216,18041 -63954,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.12469563,19318 -63957,CC1CCN(CC(=O)N2c3ccccc3CC2C)CC1,0,0.30127656,8609 -63969,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1,0,0.2227976,12543 -64022,COc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1,0,0.32527274,7705 -64023,CSc1nncc(-c2ccccc2)n1,0,0.16617738,16299 -64058,COc1ccc(C2CCCN2C(=S)Nc2cccc(C)c2C)cc1OC,0,0.37582198,6195 -64065,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.30247784,8559 -64074,COc1cccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.5097847,3309 -64079,Cc1ccccc1CNC(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.0673351,22742 -64123,COc1ccccc1/C=N/NC(=O)COCC(=O)N/N=C/c1ccccc1OC,0,0.4905754,3642 -64156,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.15952055,16773 -64164,COCC1CCN(Cc2cn[nH]c2-c2cc(OC)c(OC)c(OC)c2)CC1,0,0.31703475,7998 -64175,Cc1ccccc1CN1CCNCC1,0,0.16478157,16412 -64184,C=CC(=O)NCC1OCCc2ccccc21,0,0.17308205,15845 -64198,COc1ccccc1N1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1,1,0.5683172,2412 -64203,CCOc1ccc(C(=O)CSCCC(=O)O)cc1,0,0.19905737,14049 -64217,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(C)=O)cc2)cc1Br,0,0.17761803,15503 -64219,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(CC)CC,0,0.26203528,10352 -64247,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2,0,0.27559903,9693 -64278,CCN1CCCC(CO)(Cc2ccccc2)C1,0,0.2822104,9404 -64290,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1,0,0.1151891,20012 -64297,COc1cc2c(C(=O)OCCN(C)C)c(CSc3ccccc3)n(C)c2cc1Br,0,0.5771585,2286 -64298,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C,0,0.5930556,2099 -64310,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21980152,12732 -64340,CC1CCN(C(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)CC1,0,0.084473796,21953 -64381,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O,0,0.26613742,10130 -64415,CCN(CC)C(=O)N(CC)Cc1ccccc1,0,0.26241928,10335 -64417,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.11332301,20153 -64430,COc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.110154584,20368 -64483,CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1,0,0.24244212,11366 -64490,CC(=O)CCn1cnc([N+](=O)[O-])n1,0,0.15980726,16753 -64493,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.6241635,1737 -64494,NS(=O)(=O)c1ccc(CCNC(=O)CCCOc2ccccc2)cc1,0,0.16525593,16366 -64497,Cc1cc(Cl)ccc1OC(C)C(=O)NCCCn1ccnc1,0,0.19613409,14251 -64532,O=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1,0,0.21990925,12724 -64544,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.23245953,11945 -64545,C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1,0,0.41769192,5135 -64575,Cc1ccc(/C=N/NC(=O)c2cccnc2)o1,0,0.30783495,8335 -64585,COc1cc(OC)cc(-c2cn[nH]c2N)c1,0,0.3658049,6487 -64589,CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1,0,0.49661216,3542 -64590,O=C(O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.2477296,11100 -64596,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(OC)cc1,0,0.2362079,11726 -64605,CC(=O)Nc1ccc(NC(=O)Nc2cccc(C)c2C)cc1,0,0.2600867,10472 -64625,Cc1cc(C)c(Cn2cnc3ccccc32)c(C)c1,0,0.5103876,3304 -64640,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1,0,0.37414193,6249 -64671,NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.15155193,17368 -64686,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.09671602,21212 -64739,COCCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1ccccn1,0,0.2563711,10651 -64749,CCOc1cccc(CN2CCCC(CCC(=O)NCc3ccccc3F)C2)c1O,0,0.32165396,7828 -64764,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.11952853,19709 -64765,O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,0,0.83097005,268 -64782,O=C(NCc1ccccc1)N1CCOCC1,0,0.07095816,22610 -64790,Nc1ccccc1C(=O)N1CCCC1,0,0.14238748,18062 -64805,COCCN(C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C,0,0.14651193,17742 -64854,Cc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.24837643,11065 -64855,Cc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.13854362,18368 -64856,Fc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.13357028,18691 -64874,COc1cc(C(=O)NCc2ccc(C(=O)NCC(OC)OC)cc2)cc(OC)c1OC,0,0.21374269,13121 -64886,COc1cc(C(=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC,0,0.30944127,8289 -64937,Cc1ccc(C)c(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,0,0.24143109,11420 -64951,CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl,0,0.23336288,11884 -64953,Cc1c(Cl)cnn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.42490497,4983 -64959,CC(C)c1cc(C(=O)NCCc2ccccc2)no1,0,0.29304618,8950 -64984,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.14269578,18032 -64998,CCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1,0,0.67692363,1202 -65012,CC(C)c1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-],0,0.2124873,13204 -65016,CC(C)c1onc(C(=O)Nc2sc3c(c2C#N)CCC3)c1[N+](=O)[O-],0,0.7109141,921 -65023,COc1cccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c1,0,0.46348256,4147 -65028,C/C(=N\NC(=O)c1cccs1)c1cccnc1,0,0.20293058,13787 -65038,Nc1nnc(-c2ccccc2[N+](=O)[O-])o1,0,0.19129644,14605 -65069,Cc1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-],0,0.14810158,17626 -65080,Cc1cccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1,0,0.42886326,4896 -65107,Cc1ccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)cc1,0,0.77612895,525 -65114,COc1ccccc1NC(=S)N(Cc1ccccn1)Cc1ccccc1Cl,0,0.51126397,3293 -65120,O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Cl)c1,0,0.31234336,8166 -65125,Cc1cc(S(N)(=O)=O)ccc1N=Cc1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.19936202,14028 -65144,CCC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.36544472,6500 -65173,COc1ccc(C2CCCN2C(=S)Nc2cccc(Cl)c2C)cc1OC,0,0.4135117,5221 -65186,CC(=O)c1cccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1,0,0.57622015,2296 -65200,COC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)OC,0,0.10338386,20788 -65211,Cc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)c(Br)c1,0,0.29314682,8948 -65215,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1,0,0.32335237,7776 -65226,COCCN1C(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C1Nc1ccc(OC)c(OC)c1,0,0.26521975,10183 -65242,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c(OC)c1,0,0.18548301,14956 -65265,COc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1C)CC1CCC(C(=O)O)CC1,0,0.38611358,5931 -65274,CCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NCC2,0,0.4281122,4914 -65285,O=C(NCCOc1ccccc1)C1CCCCC1,0,0.18143095,15243 -65312,CC1(C)CC(=O)/C(=C(/O)CCCN2C(=O)c3ccccc3C2=O)C(=NC(C)(C)C)C1,0,0.21742861,12883 -65320,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.349865,6933 -65333,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3sccc32)cc1OC,0,0.26059073,10447 -65357,Cc1cc(C)cc(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.16486529,16406 -65359,Cc1cccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1C,0,0.11195675,20247 -65374,NCC(=O)Nc1ccc(Br)cc1,0,0.19901122,14056 -65406,CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1,0,0.27387464,9780 -65423,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.1682578,16155 -65424,Cc1nc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2n1C,0,0.39701033,5655 -65428,Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1C,0,0.19639628,14239 -65434,O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.35647336,6753 -65482,O=C(/C=C/c1ccc(Cl)cc1)NC1CC2CCC1C2,0,0.27010846,9927 -65490,COc1ccc(OC)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.20026775,13963 -65502,COc1ccc(C2(C(=O)Nc3ccc(OC)cc3OC)CCCC2)cc1,0,0.35125136,6886 -65519,COc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.27522027,9713 -65522,O=C(NNC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1,0,0.3757984,6196 -65532,COc1ccc(Cl)cc1C(=O)C1CCCN(CCO)C1,0,0.17647952,15591 -65552,O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1,1,0.80587804,374 -65557,Cc1ccc(CN2CCN(Cc3ccc(C)s3)CC2CCO)cc1,0,0.43893602,4674 -65568,COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.20064901,13930 -65600,CC(=O)NCCOc1nc(N(C)C)nc(N2CCCCC2)n1,0,0.24400474,11290 -65607,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.1481066,17625 -65613,CCCC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.6522499,1427 -65620,COc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1Cl,0,0.5420869,2817 -65622,O=[N+]([O-])c1cccc(C2N3CCCN23)c1,0,0.22047222,12690 -65675,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.2297132,12114 -65676,CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1=O,0,0.13778159,18425 -65681,CCc1ccc(N2Cc3ccccc3C2)cc1,0,0.4868917,3711 -65683,CCCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1,1,0.70735276,942 -65691,CC1CN(c2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])CC(C)O1,0,0.16781439,16190 -65693,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.061409958,22948 -65695,COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(OC)cc3)C2)cc1,0,0.7824492,487 -65715,COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2CCO)c1,0,0.28163546,9429 -65718,Cc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.34447148,7082 -65724,CCC(=O)Nc1cccc2cccnc12,0,0.27362067,9793 -65752,Cc1ccc(N/C(N)=N/c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)c(C)c1,1,0.30441898,8461 -65756,Cc1ccc(NC(=O)NNC(=O)c2ccccc2)cc1,0,0.14898849,17544 -65787,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O,0,0.531153,2978 -65822,Cc1ccc(C)c(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1,0,0.5619648,2510 -65853,CCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.20473363,13685 -65884,CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O,0,0.1553521,17098 -65911,C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O,0,0.29007912,9096 -65919,Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.27500433,9723 -65932,COc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1,0,0.099447496,21046 -65940,OCC1(Cc2ccccc2)CCCN(Cc2cn[nH]c2-c2ccccc2)C1,0,0.43160698,4835 -65948,COc1ccc(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)cc1OC,0,0.6254195,1715 -65955,COc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21,0,0.27005884,9932 -65974,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.22764266,12250 -65980,CCOc1ccc(OCCCCNC(C)(C)C)cc1,0,0.24390844,11293 -65996,Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C,1,0.46570653,4105 -66006,COc1ccccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2C)c1=O,0,0.56106323,2527 -66017,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1,0,0.1649525,16400 -66018,COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC,0,0.5713821,2364 -66030,COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12,0,0.84982216,205 -66033,COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1,0,0.63847584,1570 -66048,Cc1ccc(Cc2ccc(C(=O)NNC(N)=S)o2)cc1,0,0.22679543,12295 -66068,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,0,0.33623818,7325 -66088,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccnc1,0,0.49442306,3576 -66120,CC(C)N1CCNCC1,0,0.20782036,13487 -66164,CCOCCCNc1cn[nH]c(=O)c1Cl,0,0.20044896,13943 -66186,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.14854655,17579 -66189,O=C(CCC1CCCN(Cc2ccc(O)c(Cl)c2)C1)NCc1ccccc1F,0,0.24991146,10984 -66193,Cc1ccc2c(c1)N(C(C)C(=O)NCc1ccccn1)C(=O)CO2,0,0.083763696,21992 -66197,Cc1cc(=O)[nH]c(N/N=C/c2ccc(N(C)C)cc2)n1,0,0.4851051,3740 -66227,CCCn1nnnc1NCc1ccc(F)cc1,0,0.16868173,16132 -66248,O=C(O)c1cccnc1SC1CC(=O)N(c2ccc(OC(F)F)cc2)C1=O,0,0.08856731,21717 -66273,CCOc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1,0,0.53333884,2947 -66283,NCCS(=O)(=O)NC1CCCCC1,0,0.18043485,15313 -66287,COc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.27760953,9605 -66290,CCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1,1,0.2113446,13275 -66303,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0,0.18774596,14813 -66313,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(OC)c1,0,0.079353854,22231 -66331,CCN(CC)C(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C,0,0.47494158,3926 -66348,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(F)cc3)C2)cc1,0,0.4933665,3598 -66362,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccc([N+](=O)[O-])c2)S1,0,0.25968495,10496 -66365,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.27494505,9730 -66378,COc1cccc(O)c1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.333591,7423 -66387,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C,0,0.17770422,15499 -66407,CS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.22178398,12612 -66415,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1=O,1,0.9491028,12 -66416,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1,0,0.20494598,13674 -66419,COc1ccc(S(=O)(=O)NNC(=O)c2cccs2)cc1,0,0.2356197,11761 -66421,Cc1ccc([N+](=O)[O-])cc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O,0,0.562309,2502 -66422,CCOCCCNC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.13156521,18806 -66425,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=C(C)C)C2)cc1,0,0.13668492,18497 -66435,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1,0,0.21413293,13098 -66480,CC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccccc1,0,0.19147298,14595 -66485,CCOc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1,0,0.09203745,21509 -66503,CSc1ccccc1C(=O)C1CCCN(Cc2cccc(C)n2)C1,0,0.24051401,11476 -66512,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.09708851,21196 -66522,COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3OC)n2C)cc1,0,0.14080815,18184 -66534,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.16140093,16645 -66537,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC,0,0.26828134,10018 -66542,CCN(CC)C(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.05555511,23111 -66550,O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2)on1,0,0.60272497,1967 -66558,Cc1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)cs1,0,0.3617997,6588 -66594,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.29113415,9056 -66632,Cc1ccc(C(=O)CSc2nnc(C(C)C)n2C)cc1C,0,0.20323741,13764 -66716,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.9220785,31 -66719,Cc1c(Cl)cccc1N/C(=N/S(=O)(=O)c1cccs1)c1ccccc1,0,0.5417096,2824 -66766,COCc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)o1,1,0.08066746,22164 -66768,CC(=O)c1cccc(CN2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.14052723,18210 -66779,Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,0,0.39319664,5753 -66790,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.06634885,22774 -66799,CCC(CO)NCC#Cc1ccccc1,0,0.2764428,9662 -66827,Cc1ccccc1-n1sc2cc(F)ccc2c1=O,1,0.5209318,3142 -66830,COc1cccc(C(=O)Nc2cnn(C(C)C)c2)c1,0,0.20753011,13500 -66854,Cc1nc([N+](=O)[O-])c(C(=O)OCc2cccc(Br)c2)n1C,0,0.44704586,4493 -66897,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.1814617,15238 -66905,O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.46663564,4088 -66916,FC(F)(F)c1cc(-c2ccccc2)nc(-n2cc(Cl)cn2)n1,0,0.49117586,3634 -66924,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.24140774,11421 -66947,COc1ccc(C2C=C(c3ccc(F)cc3)NC(=S)N2)cc1OC,0,0.6692384,1261 -66976,Cc1cc(OCCCCCn2ccnc2)cc(C)c1Cl,0,0.37586144,6194 -66996,NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12,0,0.82776797,278 -67013,Cc1cccc(/C(N)=N/OC(=O)c2ccccc2Cl)c1,0,0.30084428,8628 -67020,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.2807985,9464 -67038,CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.3096172,8280 -67065,CCOC(=O)Cn1nnnc1C,0,0.12315196,19430 -67079,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C,0,0.13173622,18798 -67120,COC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(C)s1,0,0.20746434,13501 -67132,Cc1ccc(CN2CCN(Cc3cccn3-c3nccs3)CC2CCO)cc1,0,0.36372125,6538 -67151,CCN(CC)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)cc1,0,0.48592922,3727 -67155,O=C(Nc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.22175592,12613 -67200,O=C(O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.10205733,20877 -67210,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C,0,0.24190794,11394 -67213,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)OCCO2,0,0.35387778,6825 -67220,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2)cc1,0,0.12789834,19086 -67227,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09681485,21207 -67228,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.26220077,10343 -67233,Cn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1569248,16978 -67234,CCOCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.32655984,7661 -67265,OCCCNCc1ccc(-c2ccccc2)cc1,0,0.38406837,5985 -67276,O=C(NCc1ccccc1)c1cccc(F)c1F,0,0.20043257,13945 -67280,CCN(CC)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.36228138,6571 -67290,Cc1ccccc1CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(C)(=O)=O,0,0.16690318,16257 -67300,O=C(O)Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.43841526,4685 -67306,COc1cccc(OC)c1OCCCOc1cccc2cccnc12,0,0.7171039,883 -67315,COCCNC(=O)NC12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.109943196,20382 -67326,CCOc1cc(CO)cc(Br)c1OCC(N)=O,0,0.21777336,12863 -67329,CC/C(C)=N/NC(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1,1,0.7372992,756 -67330,CSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1,0,0.16652049,16280 -67380,Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.08083116,22158 -67390,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.15236945,17312 -67405,COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC,0,0.40721905,5374 -67409,S=C(Nc1ccccc1)Nc1ccc(Br)cn1,0,0.3384204,7264 -67422,COC(=O)c1sccc1NC(=O)COc1ccc(F)cc1Cl,0,0.27758688,9606 -67426,NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.19789179,14133 -67431,COc1ccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)cc1,0,0.8586385,169 -67443,COc1cc(NC(=S)NCCCO)c(OC)cc1Cl,0,0.30746853,8349 -67465,CCOC(=O)C(=O)N1CCN(c2ccccc2OC)CC1,0,0.14639857,17751 -67481,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.087784864,21750 -67486,O=c1oc2cc(S(=O)(=O)NCCCO)ccc2c2ccc(S(=O)(=O)NCCCO)cc12,0,0.27898648,9543 -67608,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.04944843,23247 -67622,O=[N+]([O-])c1ccc(-n2nnnc2CN2CCCCC2)cc1,0,0.1825148,15162 -67680,CCn1ccnc1CN1CCN(CCC(C)C)C(CCO)C1,0,0.15879086,16821 -67704,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1,1,0.9555688,10 -67723,FC(F)(F)c1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1,0,0.36667973,6454 -67739,CC(=O)Nc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.3618841,6585 -67752,C=CCN(CC=C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.3538959,6824 -67754,COc1cccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c1,0,0.3484734,6978 -67780,Cc1cccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3cccc(F)c3)n2)c1,0,0.545694,2760 -67811,CCOc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1,0,0.2962581,8819 -67873,O=C(NNc1cccc(Cl)n1)Nc1ccc(F)cc1,0,0.38085598,6068 -67893,Cc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.082689874,22064 -67906,CNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.12551476,19260 -67918,Cc1cccc(C(CC(=O)NCc2ccco2)c2ccccc2)c1O,0,0.351618,6876 -67920,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.09631103,21244 -67944,Fc1ccc(NC(=S)Nc2ccccc2Cl)cc1,0,0.4881241,3693 -67976,COc1ccc(C(=O)NCc2ccc(C(=O)NCC(OC)OC)cc2)cc1OC,0,0.08400397,21978 -67998,CCNC(=O)c1sc2cc(C)ccc2c1Cl,0,0.35190138,6873 -68012,O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1,0,0.096158974,21256 -68035,CC(=O)Nc1ccc(-c2csc(NNC(=O)c3ccc(C)cc3)n2)cc1,0,0.50140154,3449 -68047,CCCCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccco1,0,0.0930028,21454 -68071,COCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.32717744,7639 -68107,CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCc3ccco3)cc2c1,0,0.39290124,5762 -68113,NC(=O)c1cccc(N=Cc2cc(Cl)cc(Cl)c2O)c1,0,0.6706908,1251 -68131,COc1ccccc1Nc1nc(N)nc(CN2CC(C)CC(C)C2)n1,0,0.31751558,7978 -68133,COc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)cc1,0,0.52843374,3019 -68137,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,0,0.36262026,6559 -68138,O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1,0,0.14700957,17704 -68150,COc1cc(C(=O)OCCCN=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.33941144,7229 -68152,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1C,1,0.9429867,17 -68157,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,0,0.091842294,21522 -68217,COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1OC,0,0.30658385,8380 -68229,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1,0,0.43894777,4673 -68242,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.18208177,15197 -68248,CCCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.33632708,7317 -68249,CC1CCCCN1c1ccc(N)cc1C(N)=O,0,0.18650904,14895 -68265,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])cc1OC,0,0.3634695,6541 -68295,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C)C(N)=O,0,0.097748265,21154 -68296,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc(F)cc1,0,0.1250595,19294 -68319,Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.30507094,8443 -68327,CS(=O)(=O)N(CCC#N)Cc1ccco1,0,0.18192557,15203 -68331,O=c1[nH]c2cc(NCCO)c([N+](=O)[O-])cc2[nH]1,0,0.19617684,14248 -68347,CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.27557683,9695 -68361,Cc1ccccc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.32393354,7760 -68370,COc1ccc(-c2cc(C(=O)O)no2)cc1,0,0.12168693,19547 -68371,CC1CCc2onc(C(=O)O)c2C1,0,0.08470028,21936 -68376,O=C(NCc1ccccn1)C1CC(c2ccccc2O)=NO1,0,0.44796196,4477 -68382,O=C(O)C1C(=O)NCC1c1ccccc1,0,0.15541407,17094 -68403,COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1OC,0,0.14429544,17910 -68407,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.15470496,17140 -68413,COc1ccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)cc1OC,0,0.34437588,7084 -68420,O=C(O)CC1NC(=O)N(C2CCCCC2)C1=O,0,0.12500443,19297 -68447,Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1,1,0.7628907,589 -68460,O=C(O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12,0,0.51420206,3244 -68487,CC(C)Oc1cccc(C(=O)N2CCCC2)c1,0,0.16086926,16682 -68503,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.24516028,11232 -68515,O=C(O)CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O,0,0.63551986,1609 -68521,C/C(=N\NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C,0,0.16656482,16278 -68524,CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.16724123,16231 -68548,CCNC(=S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.30621585,8390 -68556,COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1OC,0,0.25497824,10725 -68559,CCc1ccccc1NC(=O)CC1SCCNC1=O,0,0.11796019,19809 -68562,Cc1nc2ccccc2c(=O)n1NC(=O)c1cc(Br)ccc1Cl,0,0.37770244,6157 -68570,O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.65446615,1404 -68572,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1,0,0.5047988,3384 -68606,O=C(Nc1cccc([N+](=O)[O-])c1)C1C2/C=C\CCCCC21,0,0.1673117,16224 -68615,CCCNCc1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br,0,0.4530052,4347 -68616,CCOc1cc(CNCC(C)C)cc(Cl)c1OCc1ccccc1,0,0.5479271,2722 -68623,COc1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.17886153,15420 -68640,O=C(Cc1c(F)cccc1Cl)N(Cc1ccccc1)c1ccccn1,0,0.43669042,4714 -68650,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccnc1,0,0.22393297,12479 -68663,Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(Cl)c1,0,0.46610597,4096 -68691,CCCCN(CCCC)c1ncnc2nc[nH]c12,0,0.25891533,10539 -68697,Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-],0,0.1803895,15315 -68703,CCc1ccccc1Nc1nc2ccccc2n1C,0,0.43185523,4829 -68710,CC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1O,0,0.2849655,9294 -68716,CC(C)Oc1ccc(CCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1,0,0.18586378,14941 -68734,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C,0,0.28910205,9126 -68761,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,0,0.08428843,21960 -68773,COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.28776684,9180 -68780,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(Br)cc3)nc2C1,1,0.3504292,6913 -68797,CCCCSc1nnc(CSc2ncccn2)n1C,0,0.1100851,20375 -68812,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)NC(=S)N1,0,0.5066808,3352 -68820,COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.7288603,800 -68823,CCOc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.48225334,3788 -68828,CCCCC(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.19862686,14084 -68829,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1,0,0.4511393,4390 -68833,COc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1,0,0.31444773,8091 -68846,C=CCNCCCOc1ccc(Cl)cc1C(C)(C)C,0,0.62282455,1753 -68860,Cc1ccc(C)c(OCCCC(=O)Nc2ccccc2C(N)=O)c1,0,0.3210654,7856 -68862,Cc1cc(C)c(OCCN(C)C)c(Cl)c1,0,0.34800518,6989 -68875,CC(C(=O)Nc1nccs1)c1ccc([N+](=O)[O-])cc1,0,0.18092535,15281 -68877,COc1ccc(CCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1,0,0.16784829,16186 -68892,Cc1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.22194381,12597 -68907,COc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.37554634,6205 -68917,COc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.20338082,13759 -68925,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(F)cc1,0,0.52017313,3157 -68954,CC(=O)Nc1c(C)ccc(CNC(=O)COc2ccc(F)cc2)c1C,0,0.1274827,19118 -68955,CCNC(=O)c1ccccc1SCc1ccccc1,0,0.24715227,11126 -68977,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,0,0.28133953,9439 -69010,O=C(C[n+]1ccccc1)N/N=C/c1ccc(O)cc1,0,0.2585993,10555 -69022,C/C(=N\NC(=O)C(N)=O)c1cccc([N+](=O)[O-])c1,0,0.16503765,16393 -69048,CN1CCC(OC(=O)COc2ccc(F)cc2)CC1,0,0.14232033,18066 -69053,O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2)c1,0,0.21237168,13211 -69095,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1,0,0.3582275,6698 -69140,CCc1n[nH]c(=S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O,0,0.47176605,3981 -69153,CCOC(=O)NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O,0,0.098086685,21119 -69165,CCOC(=O)c1sc(NC(=O)Cc2c(F)cccc2Cl)nc1C,0,0.48106068,3816 -69182,COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C,0,0.8063622,371 -69194,COc1ccc(C2(CNS(=O)(=O)c3ccccc3)CCOCC2)cc1,0,0.2869136,9212 -69201,CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC,0,0.22782536,12238 -69204,CC(C)N(C(=S)NCc1ccccc1)C(C)C,0,0.22985147,12108 -69252,CCNc1nc(NC(C)(C)C)nc(SCC(N)=O)n1,0,0.21122618,13280 -69256,CCOc1cc(CNn2cnnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.10443971,20724 -69261,CCOc1ccc(Br)cc1S(=O)(=O)NC(=O)c1ccccc1,0,0.28545958,9273 -69268,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O,0,0.44045314,4643 -69271,O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NN=C1CCCC1,0,0.21521789,13034 -69277,CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.16537605,16356 -69281,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.16290922,16543 -69282,C=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O,0,0.34100848,7188 -69284,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCO2,0,0.16144606,16641 -69314,O=C(COc1ccc([N+](=O)[O-])cc1)Nn1cnnc1,0,0.082753465,22055 -69322,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.16065098,16694 -69341,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.2177235,12866 -69371,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.25473833,10735 -69390,COc1ccc(CC(=O)NCCC2=CCCCC2)cc1,0,0.12088177,19612 -69397,COc1ccc([N+](=O)[O-])cc1NC(=O)CCSCCc1ccccn1,0,0.082907565,22035 -69400,COc1ccc(NC(=O)CCSCCc2ccccn2)cc1OC,0,0.05715169,23068 -69423,Cc1cccc(OCCC(=O)Nc2ccc(F)c(F)c2)c1,0,0.16343148,16504 -69425,N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1,0,0.79854536,408 -69427,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.11108809,20318 -69432,Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.058910206,23026 -69449,Cc1c(Cl)cccc1NC(=O)NCc1ccc(F)cc1,0,0.3332717,7437 -69464,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1,0,0.28668097,9222 -69473,CCOC(=O)c1sc(=NC(=O)c2ccco2)n(C)c1C,0,0.26882687,9984 -69474,CN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1,0,0.40147933,5518 -69488,O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.21383706,13114 -69490,O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.2316803,12000 -69496,Cc1cc(C)nc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.2605752,10451 -69524,CCOC(=O)Cc1csc(NC(=O)c2cc(C)cc(C)c2)n1,0,0.21849346,12818 -69532,COc1cc(NC(=O)C(C)C)cc(OC)c1,0,0.16755497,16202 -69539,C=CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.41216254,5258 -69543,CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,0,0.32432565,7737 -69562,Cn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1cccnc1,0,0.15701075,16976 -69563,COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)c(OC)c1,0,0.6889532,1091 -69565,O=C(c1ccccc1)c1nc2c(n1O)CCCCC2,0,0.31295338,8144 -69573,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccccc3F)sc2n1,0,0.86070406,163 -69580,CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)c(CN(C)C)c12,0,0.34533092,7056 -69587,CCCCN(C)C(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.08802048,21740 -69588,COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)cc1,0,0.10253679,20838 -69592,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c(C)c1,0,0.19395997,14400 -69595,CC1CCC(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)CC1,0,0.07159272,22579 -69606,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C,0,0.692671,1055 -69609,Cc1cccc2c(=O)c(Br)c(C)n(Cc3ccccc3)c12,0,0.60022783,2002 -69650,COc1ccc(OC)c(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1,0,0.5367913,2907 -69652,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)NC(C)(C)C)cc12,0,0.22498676,12409 -69659,CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1,0,0.18128327,15255 -69666,CCOCCCNC(=O)C(NC(=O)c1ccccc1O)c1ccc(Cl)cc1,0,0.23431462,11831 -69682,C=CCNc1nc(Nc2ccc(Cl)cc2)nc(OC)n1,0,0.42302066,5022 -69711,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1,0,0.4351611,4749 -69721,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2Cl)n1,0,0.3628533,6554 -69742,CCC(Cc1ccccc1)NCc1c(C(=O)O)c(C)n(Cc2ccccc2)c1C,0,0.5953422,2062 -69744,Cc1nc2ccc(S(=O)(=O)NCC(=O)NC(C)c3ccccc3)cc2s1,1,0.07672345,22365 -69751,NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,0,0.2543045,10749 -69755,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OCC,0,0.19474845,14343 -69786,O=C1CCCC(O)=C1C=NCc1ccccc1,0,0.3602014,6633 -69816,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cncc(Br)c1,0,0.36895856,6389 -69824,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1,0,0.23929815,11543 -69846,O=C(NCc1ccccc1)c1ccc(F)c(F)c1,0,0.09636999,21237 -69869,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.13764192,18433 -69873,COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.09308197,21449 -69897,CCNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,0,0.56169087,2518 -69906,COc1cccc(C(=O)Nc2c(F)cccc2F)c1,0,0.15622109,17047 -69941,Cc1ccccc1NC(=S)NCCO,0,0.19154432,14588 -69974,O=C(Nc1ccccc1Br)c1ccc(OC(=S)N2CCOCC2)cc1,0,0.16492966,16402 -69984,CCOc1ccccc1NC(=O)Nc1cnccn1,0,0.22587802,12350 -70012,CCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1,0,0.6182252,1795 -70023,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccc(F)cc1,0,0.24679954,11142 -70024,CCOc1ccccc1NC(=S)NCCc1ccccc1,0,0.38634762,5924 -70033,NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1,0,0.2069397,13544 -70038,Cc1nnc(SCC(=O)NCCc2ccccc2)s1,0,0.07320479,22516 -70072,O=C(Nc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1,0,0.3037202,8493 -70076,Cc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.5182405,3184 -70090,C=CCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.099987425,21008 -70117,O=[N+]([O-])c1ccc(OCCN2CCNCC2)cc1,0,0.21264762,13191 -70132,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccn2)nc2c(Cl)cccc12,0,0.7423824,728 -70136,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3ccccc3Cl)[nH]n2)cc1,0,0.54925054,2697 -70137,COc1ccc(C(=S)N2CCCCC2)cc1Br,0,0.24305952,11334 -70155,CCOc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1,0,0.44462696,4546 -70163,CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)c1,0,0.091694295,21528 -70167,COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1,0,0.38834146,5879 -70175,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Br)cc1,0,0.1177085,19834 -70179,COc1ccccc1NC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.5909325,2132 -70181,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1OC,0,0.15948454,16777 -70186,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1OC,0,0.055245772,23120 -70191,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.10688912,20591 -70199,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.26850352,10006 -70207,C/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1,0,0.5691029,2401 -70214,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C,1,0.9564689,9 -70231,CC(C)(C)c1cc(N)n2nc(C(C)(C)C)cc2n1,0,0.29161176,9037 -70242,CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.14331786,17988 -70266,CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(C)c(C)c2)C1,0,0.07843579,22274 -70269,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1055754,20667 -70272,NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12,0,0.6898635,1085 -70287,CCOC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.23282732,11919 -70298,COc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.15406856,17197 -70310,Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccncc3)c3ccccc32)c1,0,0.38090757,6064 -70314,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O,0,0.09037172,21610 -70327,COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(=O)O)cc1[N+](=O)[O-],0,0.22680014,12294 -70335,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1[N+](=O)[O-],0,0.34438464,7083 -70352,CCOc1ccc(C(=O)NCCN2CCCC2)cc1,0,0.18718466,14850 -70368,C=CCOc1c(CNc2ccc3[nH]c(=O)[nH]c3c2)cccc1OC,0,0.4277385,4920 -70373,O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.33595625,7338 -70376,COc1cccc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)c1,0,0.28989112,9100 -70381,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,0,0.11456597,20048 -70388,Nc1cc(=O)[nH]c(SCC(=O)N2CCCCC2)n1,0,0.10432214,20734 -70401,COC(=O)c1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.19028436,14664 -70416,O=C(CNS(=O)(=O)c1ccccc1)NNC(=O)C(Cl)Cl,0,0.1555107,17087 -70433,COc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.57270676,2353 -70458,CCNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.34390178,7098 -70461,Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1,0,0.43224838,4815 -70489,Cc1cc(C)n2ncc(C(=O)Nc3cccc(O)c3)c2n1,0,0.39047897,5815 -70508,Cc1ccc2oc(-c3cccc(N)c3)nc2c1,0,0.56354433,2486 -70511,CCCCN(CCCC)C(=O)C1CC=CCC1C(=O)O,0,0.163295,16513 -70547,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1,0,0.4291151,4886 -70558,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.11135145,20297 -70560,CC(C)(C)c1ccc(OCCCC(=O)N2CCOCC2)cc1,0,0.12925614,18981 -70567,Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.6493314,1465 -70573,COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.71624994,886 -70583,COc1ccc(OCc2nc3ccccc3n2C(C)C)cc1,0,0.4664161,4092 -70592,Cc1cc(C)c(Nc2ncccc2C(=O)O)c(C)c1,0,0.16880405,16118 -70596,COc1ccc(C)cc1S(=O)(=O)Nc1ccncc1,0,0.22882292,12170 -70602,Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.23751484,11653 -70606,COCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.13579495,18547 -70615,CN(C)c1ccc(C=NCC2COc3ccccc3O2)cc1,0,0.50232285,3428 -70618,COCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10619106,20636 -70621,COc1ccc(-c2nnn(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1,0,0.12364105,19396 -70632,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2)no1,0,0.14017475,18237 -70647,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2,0,0.31396028,8110 -70673,Cc1ccc2c(c1)NC(c1cccs1)C1=C(CC(C)(C)CC1=O)N2,0,0.53699756,2903 -70677,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccccc1,0,0.16875535,16125 -70678,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3ccccc3)C2)c1,0,0.22354975,12500 -70685,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.22771977,12244 -70692,COc1ccc(C(=O)NCc2nnc(SC)n2Cc2ccccc2)cc1,0,0.12319373,19426 -70700,COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1,0,0.47767428,3872 -70714,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1,1,0.9317634,24 -70734,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1,0,0.05856703,23036 -70751,CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.424416,4992 -70753,CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1,0,0.40286034,5492 -70773,CCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.13439141,18640 -70782,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.118330576,19788 -70786,COc1ccccc1NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl,0,0.44081265,4638 -70798,O=c1c2ccccc2ncn1-c1ccccc1C(F)(F)F,0,0.56217664,2504 -70847,CCOc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.17038776,16004 -70859,COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1,0,0.29208484,9006 -70864,COCCNC(=O)C(OC(=O)C1=Cc2ccccc2OC1)C(C)C,0,0.19953056,14013 -70888,CC(C)NC(=O)CN1CCC(c2ccccc2)C(O)C1,0,0.16786277,16183 -70896,O=C(COc1ccccc1F)N1CCc2ccccc2C1,0,0.14251815,18050 -70901,CCS(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.114874594,20026 -70905,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.10895484,20439 -70910,O=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.30241916,8564 -70935,CNCCCOc1ccc(C)cc1OC,0,0.21497521,13044 -70953,CCN(CC)c1ccc2cc(C#N)c(=O)oc2c1,0,0.61725885,1804 -70956,Cc1ccc(OCc2nnc(N)s2)cc1,0,0.22294386,12538 -70957,COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1,0,0.1354893,18570 -70960,CC1=C(C(N)=O)C(c2cccs2)NC(=S)N1,0,0.22896323,12161 -70982,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.27342153,9801 -70988,Fc1cc(F)c2nc(N3CCCC3)sc2c1,0,0.46301737,4154 -70996,OCCC1CN(Cc2ccccc2O)CCN1CCc1ccccc1,0,0.29173997,9029 -71016,CC1CCCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.16822411,16158 -71017,C[C@H]1C(=O)N(C)CCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.1665465,16279 -71074,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br)C(=O)O,0,0.19964635,14004 -71078,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F,0,0.14592801,17795 -71079,Cc1cccc(CCN(CC(=O)NC(C)(C)C)C(=O)c2csnn2)c1,0,0.09866364,21079 -71086,CCCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(C)CC1,0,0.22189352,12602 -71130,C=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1,0,0.742147,729 -71138,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)c(OC)c1,0,0.1628961,16545 -71158,CC(=O)Oc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1,0,0.6931746,1051 -71182,Cc1cccc[n+]1CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11855135,19777 -71190,COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.26589632,10150 -71198,COCC(C)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.15710361,16969 -71207,Cc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1,0,0.34435943,7085 -71219,COc1cccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.14482942,17866 -71228,CCc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,0,0.6481982,1481 -71232,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)CC1,0,0.15736902,16947 -71246,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.057642937,23057 -71255,CC(C)CC(NC(=O)CNC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O,0,0.059300963,23013 -71262,Fc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.18731202,14844 -71277,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.3655091,6499 -71293,Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1,0,0.55584115,2613 -71309,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1[N+](=O)[O-],0,0.37045866,6345 -71310,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1,0,0.33630857,7319 -71312,CN(C)c1nccc(NCc2ccccc2)c1C#N,0,0.3589361,6670 -71336,O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.15081222,17432 -71358,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.21555209,13007 -71359,O=C(O)CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.10219581,20865 -71372,Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)O)cc32)c1,0,0.6888124,1094 -71406,Cc1cc(OCC(=O)Nc2ccncc2)ccc1[N+](=O)[O-],0,0.13808973,18403 -71409,O=c1[nH]c(SCc2ccccc2F)nc2ccccc12,0,0.5539251,2634 -71440,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1,0,0.36275417,6555 -71499,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.23615173,11731 -71506,CCCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.111122295,20313 -71518,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1,0,0.66203237,1335 -71523,CCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2,0,0.51675993,3212 -71530,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.13051923,18882 -71572,CCc1ccc(C(=O)Nc2cc(C)ccc2F)s1,0,0.4318002,4830 -71573,C=CCC(CC=C)(C(N)=O)c1ccccc1,0,0.40738255,5368 -71592,Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.16695462,16252 -71602,COC(=O)N1CCN(CCc2ccccc2)CC1,0,0.14401862,17929 -71615,CCOC(=O)C1CCN(C(=O)C(CC)c2ccccc2)CC1,0,0.047719423,23280 -71618,Cc1cc(C)cc(NC(=O)C(=O)NCC2CCCO2)c1,0,0.13522033,18588 -71627,CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1,0,0.22058724,12677 -71656,CCOC(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.39205053,5778 -71662,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1,0,0.24327707,11327 -71667,O=C(Cn1c(=O)oc2ccccc21)N1CCOCC1,0,0.049973167,23237 -71692,Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1,0,0.30679083,8376 -71731,CC(C)(C)c1cc(C(=O)NCCN2CCCC2)cc(C(C)(C)C)c1,0,0.2507699,10939 -71763,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,0,0.6519608,1431 -71770,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1,0,0.1634048,16508 -71778,O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1)OCO2,0,0.48347655,3765 -71780,N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.8598919,164 -71787,NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.10853159,20467 -71811,COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1,1,0.6427535,1533 -71823,Cc1cc(C)cc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1,0,0.12751421,19114 -71835,Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.29302907,8951 -71836,C=CCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1,0,0.43725684,4704 -71865,COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC(=O)O,0,0.823999,292 -71884,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.27213007,9843 -71900,CCOc1cc(/C=N/NC(=O)C(N)=O)cc(Br)c1O,0,0.42202255,5047 -71901,NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.10792807,20516 -71923,O=C(COc1cccc(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1473528,17682 -71925,CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.20560583,13628 -71937,S=c1nc[nH]c2c1[nH]c1ccc(Cl)cc12,0,0.6049759,1935 -71943,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]n2)c1,0,0.5384403,2875 -71948,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC,0,0.87422633,120 -71954,CCCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1,0,0.5576774,2582 -71975,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccccc2)cc1,0,0.0647806,22841 -72005,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1CC2,0,0.33148977,7504 -72010,O=C1CC(C(=O)Nc2ccccc2)S/C(=N\NC(=O)c2ccccc2Cl)N1,0,0.16312331,16529 -72014,COc1cccc(/C=N/NC(=O)CNC(=O)c2cccs2)c1O,0,0.351018,6893 -72045,CCOC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.27873993,9553 -72076,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1ccc(Cl)c(Cl)c1,0,0.8109726,354 -72087,Nc1nnc(CC(=O)N/N=C\c2ccc(-c3cccc(Cl)c3)o2)s1,0,0.6472081,1495 -72101,Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Cl,0,0.42781636,4918 -72115,O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1,0,0.25325552,10799 -72118,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)c1,0,0.46499038,4124 -72139,CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O,0,0.62121016,1765 -72142,COc1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.71196014,909 -72151,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1,0,0.1700625,16038 -72176,N=c1c2c3c(sc2ncn1N)CCCC3,0,0.4656752,4108 -72189,COCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.14803502,17632 -72192,NS(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.33619842,7331 -72193,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.5423958,2813 -72219,COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1,0,0.43934107,4658 -72227,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,0,0.13710831,18470 -72256,CCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1,0,0.60195726,1980 -72271,COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(=Nc2cccc(C)c2C)N(/N=C(\C)c2ccc(C)cc2)C1=O,0,0.6349883,1618 -72284,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1,0,0.6213986,1763 -72298,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.3612736,6601 -72316,COc1cccc(NC(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.2272915,12265 -72320,COc1ccccc1NC(=O)Nc1cccc(C(=O)O)c1,0,0.11955565,19706 -72356,Cc1c(NC(=O)Cc2cccs2)cccc1[N+](=O)[O-],0,0.21075799,13316 -72370,O=C(Nc1ccccc1)Nc1ccc(F)cc1F,0,0.2519202,10866 -72379,Cc1c(C(=O)Nc2ccccc2C(=O)N2CCCC2)cccc1[N+](=O)[O-],0,0.25603285,10668 -72380,COc1ccccc1NC(=S)N1CC(C)OC(C)C1,0,0.15443821,17159 -72382,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F,0,0.3588396,6676 -72398,COc1cc(C(=O)Nc2nnc(CC(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.3799877,6094 -72402,CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2,0,0.19041377,14651 -72409,S=C(NCCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.20846283,13441 -72411,COc1ccccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.14072241,18197 -72423,O=C(Oc1ccc(C(=S)N2CCCCC2)cc1)c1ccccc1F,0,0.43322793,4794 -72426,CC(=O)Nc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1,0,0.39545715,5697 -72442,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C,0,0.7542232,656 -72463,COc1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1,0,0.21923907,12777 -72469,COC(=O)C(C(=O)Nc1cccc(Cl)c1C)C1CCCC1,0,0.1278982,19087 -72472,N#CCCn1cc(C=O)c(-c2cccs2)n1,0,0.24928999,11024 -72514,CCOC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1,0,0.08949469,21661 -72527,Cc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1,0,0.16481134,16409 -72531,Cc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1,0,0.23390275,11849 -72543,S=C(NCCc1ccccn1)Nc1ccccc1Cl,0,0.17347409,15816 -72579,COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1OC,0,0.3226636,7806 -72588,COc1cccc(C(=O)COc2ccc3ccc(=O)oc3c2)c1,0,0.35874027,6678 -72599,COc1ccc(Cl)cc1N(C(C)C(=O)NC1CCCC1)S(C)(=O)=O,0,0.17673934,15568 -72600,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.121131204,19582 -72601,CCCN(CCC)CCCn1c(=O)[nH]c2ccccc21,0,0.14451103,17887 -72610,CCC(C)NS(=O)(=O)c1ccc(N)cc1,0,0.09413583,21394 -72615,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.31007195,8265 -72634,C=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC,0,0.6249234,1726 -72652,Cc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12,0,0.30734897,8355 -72681,NC(=O)NCCCC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O,0,0.09023319,21626 -72687,Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.30040196,8646 -72697,COC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.15378958,17216 -72703,CC(C)CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.09621946,21251 -72714,O=c1cnnc(Nc2ccc(F)cc2)[nH]1,0,0.15657252,17007 -72735,CC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1,0,0.11331721,20155 -72737,Cc1c(CC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.44120547,4625 -72757,COc1ccc(CCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1OC,0,0.0643454,22862 -72761,CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.1457009,17813 -72763,CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.18169647,15218 -72769,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2C)cc1C,0,0.26275855,10314 -72781,Cc1cc(C)c(S(N)(=O)=O)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.36223996,6572 -72797,CCCCc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.2587984,10543 -72881,CC(=O)c1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.16563223,16338 -72890,COCCCNC(=S)Nc1ccc(OC(F)F)cc1C,0,0.17011926,16035 -72903,CN(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl,0,0.29405662,8912 -72905,CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,0,0.19046201,14648 -72906,Cc1ccccc1N1CCN(S(=O)(=O)N(C)C)CC1,0,0.12446118,19333 -72919,C=C(C)CC(c1ccccc1)N(C(C)=O)c1ccco1,0,0.23643056,11715 -72937,COc1ccc(C)cc1Nc1nnc(C)c(=O)[nH]1,0,0.23383753,11853 -72938,CCOc1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.45242268,4366 -72968,COc1ccc(CNC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.38743597,5908 -72989,CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1,0,0.22053514,12680 -72995,CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1,0,0.25332797,10796 -72998,CCOc1c(CNCc2ccc(C(=O)O)cc2)cccc1OC,0,0.17888135,15419 -73022,O=C(CSCc1ccccc1)Nc1ccc(F)cc1F,0,0.2306391,12061 -73033,CCC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1,0,0.20832074,13451 -73037,Cn1cnnc1SCC(=O)Nc1ccccc1F,0,0.10982382,20390 -73053,CCOc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.63376963,1631 -73059,COCCCNC(=S)NNC(=O)c1ccccc1Br,0,0.15888692,16811 -73093,CCc1ccc2c(c1)C(O)(CC(=O)c1cccs1)C(=O)N2,0,0.44788575,4480 -73101,COCC(=O)NNC(=S)Nc1cccc(C)c1C,0,0.16460218,16420 -73106,O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCOCC1,0,0.2657569,10155 -73123,COc1cc(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc(OC)c1,0,0.33786622,7278 -73126,Cc1c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c(=O)n(-c2ccccc2)n1C,0,0.30041566,8644 -73131,Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C,0,0.17009279,16036 -73160,CC1CCCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.24582854,11189 -73161,COc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(C)c1,0,0.6641231,1312 -73166,CCOC(=O)Cc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.3430148,7129 -73188,COCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1,1,0.13980867,18271 -73220,Cc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12763797,19104 -73223,COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CC(C)(C)C,0,0.24956338,11006 -73224,COc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC,0,0.16230026,16580 -73234,CCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1,0,0.47504365,3925 -73239,COc1ccccc1CNc1ccc(CNc2ncn[nH]2)cc1,0,0.34932268,6948 -73256,CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Br,1,0.6390249,1568 -73282,Cc1ccc(SCC(=O)NCc2ccc(F)cc2)cc1,0,0.1951606,14316 -73325,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1,0,0.0802982,22187 -73353,COc1cccc(CNc2ccc(C)c(Cl)c2)c1,0,0.51831615,3183 -73368,C#CC(CC)(CC)NC(=O)Nc1ccccc1C(=O)OC,0,0.15822373,16875 -73377,CCOc1ccccc1NC(=O)NCc1ccccc1,0,0.23562582,11759 -73384,CSc1ccccc1C(=O)NCCOc1ccccc1C,0,0.16842727,16143 -73388,CCCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.38429,5979 -73451,COc1ccc(Cl)cc1NC(=S)NCc1cccs1,0,0.41684207,5149 -73456,CCS(=O)(=O)Nc1ccccc1C(N)=O,0,0.14820263,17612 -73466,CC(NCc1ccccc1C(F)(F)F)C(O)c1ccccc1,0,0.45255947,4361 -73482,COC(=O)Cc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.2845545,9309 -73508,O=C(NCCO)Nc1ccc(Cl)cc1,0,0.16167098,16626 -73560,CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c1,0,0.21459101,13068 -73565,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O,0,0.46879435,4035 -73578,CC(C)CNC(=O)c1cccc(NC(=O)C(C)Oc2ccccc2)c1,0,0.13746186,18444 -73589,Cc1ccn(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1,0,0.10717248,20574 -73593,COc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1,0,0.27010745,9928 -73612,CCCc1cc(C(=O)OC)c(NC(=O)CCCC(=O)O)s1,0,0.20531553,13652 -73613,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.19233947,14513 -73623,COc1ccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)cc1,0,0.32025605,7881 -73626,O=C(CCn1cnnn1)Nc1ccc(Cl)c(Cl)c1,0,0.29462805,8886 -73636,CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.13502479,18600 -73677,COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.40854862,5342 -73682,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.5018429,3439 -73684,COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1,0,0.12434836,19340 -73688,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.21734942,12886 -73689,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.41608548,5171 -73702,S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.24100688,11449 -73715,CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.39992228,5562 -73721,Cc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1,0,0.15505634,17114 -73734,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.3316661,7495 -73735,COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1Br,0,0.31972685,7898 -73749,Brc1cccc(OCCSc2ncccn2)c1,0,0.25040168,10956 -73767,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.20606238,13600 -73778,CCOC(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl,0,0.3117676,8193 -73820,COC(=O)Cc1ccc(NC(=S)NCCSc2ccc(C)cc2)cc1,0,0.438189,4689 -73824,COc1ccccc1NC(=S)NC(C)=O,0,0.20686257,13553 -73827,CN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.14352265,17977 -73840,CC1(C)C(=O)OC(/C=C\c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O,0,0.67467463,1219 -73850,CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1F,0,0.26039895,10458 -73851,O=C(Nc1ccccc1F)Nc1ccccc1F,0,0.18293528,15134 -73859,CC(=O)Nc1ccccc1NC(=O)c1cc(C)ccc1C,0,0.29972634,8667 -73863,O=C1CC(NCc2ccccc2)C(=O)N1c1ccc(F)cc1,0,0.30480674,8447 -73866,CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1OCC,0,0.23831835,11599 -73895,COc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.14090407,18177 -73901,COc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OC,0,0.12609863,19221 -73912,Cc1cccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)c1,0,0.3810984,6060 -73914,CSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.40502754,5425 -73921,O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F,0,0.16026732,16726 -73933,O=C(CNC(=O)c1ccccc1F)Nc1ccccc1C(F)(F)F,0,0.12993146,18927 -73940,Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.13569637,18553 -73941,O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12,0,0.3287181,7590 -73945,CC(NC(=O)Cn1nc(-c2ccccc2)ccc1=O)c1ccccc1,0,0.22869202,12179 -73952,COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1,0,0.26776993,10053 -73971,CCCC(C)NC(=O)CSCc1ccc(OC)cc1,0,0.17411955,15768 -73978,Cc1ccc(O)c(NC(=O)C2CCCCC2)c1,0,0.14320666,17996 -73990,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,0,0.28190726,9413 -74018,O=C(c1ccc(F)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.5185353,3177 -74023,Cc1cccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1C,0,0.36916628,6383 -74024,COC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12,0,0.24474342,11253 -74032,Cc1cc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)no1,0,0.14926709,17524 -74038,CCCCNC(=O)c1ccc(NC(C)=O)c(Cl)c1,0,0.12612987,19217 -74041,CC(Oc1ccccc1)C(=O)NC1=NCCS1,0,0.1401989,18233 -74056,COc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(C)c2C)cc1OC,0,0.14750934,17672 -74087,Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.36596113,6481 -74091,COc1ccc(C2=NC(CO)(CO)CO2)cc1,0,0.20696472,13539 -74102,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCCC1,0,0.15084958,17428 -74108,COc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S,0,0.50045097,3469 -74135,CNC(=S)Nc1cccc(C(C)=O)c1,0,0.1652332,16371 -74144,CC(C)CC(=O)NNC(=S)NCc1ccco1,0,0.24191542,11393 -74149,CC(=O)Nc1cccc(-c2csc(N)n2)c1,0,0.31202418,8181 -74155,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2,0,0.16368319,16489 -74165,CCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1,0,0.16158885,16637 -74173,CN(c1ccc([N+](=O)[O-])cc1C(N)=O)C1CCCCC1,0,0.15874398,16824 -74248,COC(=O)C1CCN(C(=O)Cc2c(OC)ccc3cc(Br)ccc23)CC1,0,0.22027633,12704 -74253,CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C(N)=O,0,0.18683878,14872 -74289,COc1ccc(Cl)cc1NC(=S)Nc1cccnc1,0,0.3054845,8421 -74299,CC1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1,0,0.17717095,15534 -74302,Cn1nnnc1SCC(=O)C(C)(C)C,0,0.14330629,17991 -74305,N/C(=N\OC(=O)c1cccs1)c1cccc(Br)c1,0,0.29571322,8839 -74306,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1F,0,0.17639077,15598 -74312,COc1cc(NC(=S)N2CCCC(C)C2)c(OC)cc1Cl,0,0.108777426,20453 -74353,CCOCCCNCc1ccc(OCc2ccc(F)cc2)c(OC)c1,0,0.5375683,2891 -74363,COc1cc(OC)c(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc1Cl,0,0.26171765,10372 -74372,C=CCNC(=O)C1CCC(C(=O)NCC=C)CC1,0,0.36991936,6363 -74377,O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1,0,0.37408033,6256 -74406,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.369454,6374 -74413,COc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.33305648,7446 -74416,Cc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1,0,0.22594608,12348 -74424,CCCS(=O)(=O)c1ccc(COC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2151069,13038 -74429,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1,0,0.2417944,11402 -74457,CCN(CC)C(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.23671587,11697 -74472,COC(=O)c1cc(NC(C)=O)ccc1N1CCOCC1,0,0.12494784,19300 -74476,Cn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.29743636,8765 -74480,CCc1cc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)cnc2s1,0,0.1378823,18416 -74484,CS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.3819768,6033 -74497,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)c1ccncc1,0,0.741754,732 -74520,CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.2382925,11603 -74582,CC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.17491798,15700 -74601,CCOc1ccc(CNCc2ccccc2Cl)cc1,0,0.5226977,3107 -74602,COc1ccccc1C(=O)NC(=S)N1CCc2ccccc21,0,0.32650432,7664 -74609,COc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.17012684,16033 -74626,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.24465501,11257 -74637,COc1cccc(-c2noc(CCCC(=O)N3CCOCC3)n2)c1,0,0.07323995,22514 -74639,COC(=O)Cc1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.24335001,11323 -74641,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1,0,0.413804,5215 -74675,CCc1ccccc1NC(=O)Nc1cccc(F)c1,0,0.25294766,10816 -74676,Cc1cccc(NC(=O)Nc2cnccn2)c1,0,0.2428387,11345 -74684,CSc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.27127624,9879 -74691,CC12CCC(C(=O)NCc3ccccc3Cl)(OC1=O)C2(C)C,0,0.13943395,18301 -74694,CCC(NC(=O)CCc1ccccc1)c1ccccc1,0,0.35957214,6652 -74696,CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O,0,0.2921522,9001 -74705,COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1,0,0.2820404,9407 -74711,COc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.42175892,5055 -74720,COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1,1,0.53933394,2861 -74770,O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.4659852,4098 -74771,CCCCc1nnc(NC(=O)C(=O)OCC)s1,0,0.20718244,13522 -74772,OCCCCNCc1cc(Br)ccc1OCc1ccccc1F,0,0.46138507,4181 -74790,Cc1ccc(Cl)c(OCC(=O)NN2CCN(C)CC2)c1,0,0.14069873,18198 -74806,COc1ccc(OC)c(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.5674127,2429 -74821,O=C(CN1CCc2ccccc2C1)Nc1ccc(F)cc1F,0,0.27260488,9828 -74858,Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1,0,0.1939159,14404 -74860,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.24655303,11150 -74875,Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-],0,0.1405948,18207 -74883,CC1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,0,0.29454392,8889 -74910,Cc1cc(C)cc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.09277682,21464 -74916,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.17989576,15353 -74938,Cc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1,0,0.14293882,18015 -74948,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2F)cc1,0,0.16047487,16712 -74962,CCOC(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.13449626,18634 -74985,CCC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.7171835,882 -75002,COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc(OC)c1,1,0.8253003,287 -75005,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)n1C,0,0.06765835,22727 -75006,S=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.23710698,11676 -75009,CCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.13809955,18401 -75072,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1,0,0.30375823,8491 -75074,CCOCCCNCc1cc(Br)ccc1OCC,0,0.25071973,10943 -75080,Cc1nn(C(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-],0,0.19111799,14613 -75116,O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1,0,0.19121593,14608 -75121,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OCC)c(OCC)c1,0,0.2117872,13247 -75125,COc1ccc(-c2c(=O)n(OCc3ccccc3[N+](=O)[O-])c3ccccc3[n+]2[O-])c(OC)c1,0,0.6330047,1638 -75131,COC(=O)CC(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1,0,0.2700806,9931 -75161,CC(=O)Nc1ccc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.18142498,15245 -75177,CCN(CC)c1ccc(CNc2nc3ccccc3n2CC)cc1,0,0.5521185,2656 -75187,Cc1ccc(-c2n[nH]c(=S)n2C)cc1Cl,0,0.24905592,11034 -75196,Cc1nc2ccccc2nc1OCc1ccc([N+](=O)[O-])cc1,0,0.54274005,2809 -75201,COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1Cl,0,0.25998256,10475 -75212,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.16479002,16411 -75219,C/C(=N\NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccs1,0,0.14980549,17499 -75236,CCN(CC)C(=S)NC(=O)c1ccc(F)cc1,0,0.24617828,11172 -75239,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1,0,0.4735307,3955 -75244,Cc1cc(C)nc(Oc2ccc(Br)cc2)n1,0,0.4289619,4893 -75248,O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1,1,0.8642238,145 -75269,O=C(O)CC1S/C(=N\N=C/c2ccccc2O)N(c2ccc(O)cc2)C1=O,0,0.6373744,1586 -75270,CCOc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,0,0.086815216,21804 -75284,CNCCCCOc1ccc(C(C)(C)C)cc1Cl,0,0.6348024,1621 -75294,O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12,0,0.56773067,2423 -75310,COc1ccc(C(=O)CCN2CCN(c3ccccc3F)CC2)cc1,1,0.69116765,1070 -75311,Cc1c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c(=O)n1C,0,0.34204057,7149 -75312,COc1ccc(Br)cc1CNn1cn[nH]c1=S,0,0.13754386,18440 -75313,CCN(CC)c1ccc(CNCCc2ccc(F)cc2)cc1,0,0.5615956,2520 -75329,CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1OC,0,0.2455114,11207 -75345,Cc1cc(C)nc(Nc2cc([N+](=O)[O-])ccc2C)n1,0,0.3158237,8044 -75379,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2cccc([N+](=O)[O-])c2)cc1,0,0.20237672,13823 -75392,Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-],0,0.23765287,11645 -75404,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.35618347,6758 -75408,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1,0,0.24139632,11422 -75416,O=C(Nc1ccc(Br)cc1)Nc1ccccc1F,0,0.35091653,6896 -75424,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(F)c1,0,0.370787,6335 -75434,O=C(Nc1nccs1)c1ccc(-c2ccc(F)cc2)o1,0,0.5025802,3423 -75461,Cc1nnc(NC(=O)CCSc2ccc(Cl)cc2)s1,0,0.14438742,17896 -75486,CCNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.2542318,10752 -75492,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1c(F)cccc1Cl,0,0.1039078,20764 -75512,N=C1C(c2ccccc2)=C(O)CN1CCCO,0,0.3567982,6744 -75514,Cc1cccc(NC(=S)NC2CCCCC2)n1,0,0.21827798,12832 -75522,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12333314,19413 -75535,CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1,0,0.5065766,3355 -75536,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=S,0,0.22727725,12266 -75546,Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-],0,0.2651148,10191 -75552,COc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.17322488,15833 -75559,CCOC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1,0,0.26793137,10043 -75568,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.112477474,20215 -75575,Cc1ccc(NCCC(=O)c2ccccc2)cc1Cl,0,0.6320117,1655 -75582,COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.31306356,8138 -75590,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1,0,0.21300882,13169 -75599,Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.17308973,15843 -75608,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccco1,0,0.1942341,14383 -75611,COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1,1,0.8921965,80 -75634,CC(=O)c1c(O)cc(C)n(-c2ccc(F)cc2)c1=O,0,0.30190918,8586 -75642,O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1C(F)(F)F,0,0.26185492,10364 -75675,Cc1cc(OCC(=O)NC(C)c2ccccc2)ccc1[N+](=O)[O-],0,0.1691986,16088 -75678,CSc1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.21421607,13093 -75688,Fc1cccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c1,0,0.23247547,11942 -75713,CN(CCOc1cccc(C(F)(F)F)c1)Cc1ccccc1,0,0.34074873,7199 -75719,CC(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1,0,0.23828857,11604 -75725,O=C(Cc1ccccc1[N+](=O)[O-])NCCC1=CCCCC1,0,0.11140131,20294 -75734,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S,0,0.1968054,14210 -75742,Nc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.48602062,3725 -75757,Cc1ccc(CNCCNCCO)s1,0,0.23807454,11620 -75770,COc1cc(NC(=S)NCCCN2CCOCC2)cc(OC)c1OC,0,0.21131323,13276 -75774,COc1cc(OC)cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1,0,0.47536325,3915 -75787,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1F,0,0.20538579,13645 -75798,NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1ccc(Br)cc1,0,0.20266007,13807 -75799,CCCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.14329731,17992 -75802,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1Cl,0,0.43623322,4727 -75828,CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccncc1,0,0.10817126,20501 -75844,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1,0,0.31747353,7979 -75894,CN1CCN(NC(=O)Nc2cccc(Cl)c2Cl)CC1,0,0.2220518,12589 -75912,COc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.15104248,17417 -75937,CCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.09753569,21163 -75998,CC(=O)N1N=C(c2cccs2)CC1c1ccc(C)o1,0,0.32808772,7612 -76004,CN(CCCOc1ccccc1Br)Cc1ccccc1,0,0.36641505,6468 -76022,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.43632117,4725 -76032,Cc1ccc(NC(=O)NN2CCOCC2)cc1,0,0.16833243,16149 -76046,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.22254162,12562 -76064,CCCCNC(=O)C(=O)NCCCn1ccnc1,0,0.15825175,16871 -76070,CNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.22688916,12289 -76117,Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(F)cc1,0,0.28177792,9419 -76127,CCC1CCC(NC(=O)Nc2cccc(OC)c2)CC1,0,0.21171327,13252 -76141,CCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.07452436,22461 -76151,Nn1c(SCc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O,0,0.579427,2265 -76161,COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1,0,0.44732574,4487 -76165,COc1cccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)c1,0,0.27706796,9634 -76171,Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O,0,0.5919577,2115 -76175,CCOC(=O)CSc1ncccn1,0,0.16982481,16050 -76186,O=C(COc1ccc(Br)cc1)N/N=C1/SCC(=O)N1Cc1ccco1,0,0.17345414,15818 -76194,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1,0,0.26856837,10002 -76200,O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccc(Br)cc1,0,0.3672264,6439 -76216,CC(C)NC(=O)Nc1ccc(Br)cc1Cl,0,0.2728559,9822 -76224,COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1,1,0.7221375,853 -76241,COC(=O)Cc1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.29641768,8811 -76245,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.34273955,7134 -76277,CC(=O)Nc1cccc(N=NN2CCCCC2)c1,0,0.15456589,17150 -76283,COc1ccccc1CNCC(=O)NCc1ccc(C)cc1,0,0.25267658,10830 -76312,COc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1OC,0,0.17382382,15793 -76327,C=CCS(=O)(=O)c1cccc2cccnc12,0,0.3722708,6298 -76341,CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.3791168,6117 -76353,CC(C)CCn1nnnc1CN1CCN(c2ccc(F)cc2)CC1,0,0.1510981,17411 -76354,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C1CCCO1,0,0.31901288,7927 -76358,CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1,0,0.25572655,10685 -76383,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.19984338,13988 -76393,COc1ccc2nc(SC)c(C#N)cc2c1,0,0.60724443,1914 -76395,Clc1ncn(CCOc2ccccc2)c1Cl,0,0.3034979,8503 -76410,COc1ccccc1/C=C/C(=O)NNC(=O)c1cccs1,0,0.4943121,3578 -76428,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC,0,0.24378878,11298 -76439,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br,0,0.50907654,3322 -76462,CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1,0,0.28942242,9117 -76466,Cn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.26260725,10324 -76471,O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.23438124,11827 -76480,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Br,0,0.10989647,20389 -76483,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)CC1,0,0.21188858,13240 -76491,O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)c1ccccn1,0,0.25353315,10781 -76516,CCOc1ccc(NC(=O)Nc2ccccc2SC)cc1,0,0.28420758,9319 -76525,CC(C)(C)NCc1cc(Br)ccc1OC1CCCC1,0,0.33385965,7413 -76531,CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.0773169,22332 -76539,CSc1ccc(S(=O)(=O)NCCCOC(C)C)cc1,0,0.12922421,18985 -76547,Cc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl,0,0.42782775,4917 -76548,COCCNC(=S)Nc1ccccc1Cc1ccccc1,0,0.2500059,10980 -76577,O=C(/C=C/NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.36784145,6427 -76582,CC(C)(OC(=O)NC(=O)C(F)(F)F)C(C)(C)OC(=O)NC(=O)C(F)(F)F,0,0.16810422,16172 -76594,O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccco1,0,0.1318221,18791 -76604,Cc1cnc(C(=O)Nc2cc(F)ccc2C)cn1,0,0.28409493,9327 -76623,COCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.15814134,16883 -76644,CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.30353257,8501 -76649,O=C(CS(=O)c1ccccc1[N+](=O)[O-])Oc1ccc(Br)cc1,0,0.48020285,3828 -76667,Cc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.4096733,5311 -76680,CCOc1cc(NC(=S)Nc2ccc(Cl)cc2)c(OCC)cc1NC(C)=O,0,0.63789046,1580 -76687,COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.2187415,12804 -76689,CCOC(=O)c1ccc(NC(=O)Nc2ccccn2)cc1,0,0.2648398,10209 -76691,CCc1ccccc1NC(=O)Nc1ccc(F)cc1,0,0.273658,9790 -76695,Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1,0,0.38251692,6021 -76698,O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1,0,0.5917873,2121 -76709,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,0,0.17441025,15739 -76719,CC(=O)OCc1c(C)cc(C)c(/C=C(/C#N)C(N)=O)c1C,0,0.38732353,5909 -76720,Cc1ccc(NC(=O)Nc2ccc(F)cc2F)c(OC(F)F)c1,0,0.43028396,4858 -76729,COCCCNC(=S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1,0,0.8122022,345 -76730,Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3Cc3ccco3)c(=O)n2c1,0,0.93679965,22 -76753,COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1,0,0.1728989,15854 -76755,Cc1ccc2c(c1)N(CC(=O)OCC(=O)NCc1ccccc1)C(=O)CO2,0,0.091291554,21550 -76765,COc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c(OC)c1C,0,0.5785433,2272 -76766,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1,0,0.4258056,4964 -76782,CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1,0,0.14506945,17852 -76822,CCc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.39830902,5621 -76825,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1C,0,0.21895534,12790 -76849,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,0,0.37456098,6236 -76878,Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(O)c2)cc1,0,0.15484828,17127 -76888,CCOc1ccccc1NC(=O)NC(C)c1ccncc1,0,0.15949053,16775 -76892,COC(=O)CSc1nccc(C)n1,0,0.14396207,17938 -76898,CCOc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1,0,0.39706308,5652 -76934,Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.26314765,10294 -76949,COC(=O)c1cccc(NC(=O)Nc2ccccc2OC)c1,0,0.22722217,12268 -76952,COC(=O)c1ccccc1NC(=O)Nc1ncccc1C,0,0.19784227,14137 -76976,Cc1c(NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3667625,6451 -77007,Cc1ccccc1NC(=O)NNC(=O)OC(C)(C)C,0,0.13255471,18742 -77014,C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.18102896,15276 -77024,COc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC,0,0.2733954,9802 -77037,COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1,0,0.25606123,10665 -77075,COc1cccc(C(C)NC(=O)Nc2ccccc2Cl)c1,0,0.26760796,10059 -77081,CN1CCc2c(n(CC(O)CN(CCO)CCO)c3ccccc23)C1=O,0,0.38115835,6055 -77090,CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc1,0,0.22979118,12111 -77091,O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.12262029,19480 -77096,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1,0,0.32949883,7562 -77101,COc1n[nH]c(C(=O)Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-],0,0.38472727,5970 -77110,Cc1cc(C)cc(OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.24825788,11072 -77119,CS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.16862671,16135 -77120,COc1cccc(NC(=O)Nc2cnccn2)c1,0,0.2295483,12124 -77123,CC(=O)c1cccc(NC(=S)NNC(=O)c2ccco2)c1,0,0.17868537,15430 -77126,COc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1,0,0.35925278,6663 -77138,NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.3135745,8121 -77140,O=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1,0,0.18342635,15091 -77142,COC(=O)C(CC(C)C)NC(=O)c1cccs1,0,0.217086,12905 -77155,S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,0,0.26358834,10268 -77156,Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)cn2)c1,0,0.4393916,4656 -77161,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ccccn1,0,0.13447018,18636 -77162,CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)cc(C)c2)CC1,0,0.0810375,22149 -77180,Cc1ccc(NC(=O)Nc2cccc(C)n2)c(C)c1,0,0.25118774,10911 -77182,O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.21647628,12948 -77211,COc1ccc(NC(=O)c2c(Cl)cnn2C)c(C)c1,0,0.28446433,9312 -77222,Cc1cccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)c1,0,0.5263636,3054 -77223,CCn1c(=O)ccc2cc([N+](=O)[O-])ccc21,0,0.32224756,7813 -77255,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.27859423,9562 -77258,COc1ccc(C(=O)C2CCCN(C(=O)c3cccs3)C2)cc1F,0,0.17401871,15775 -77273,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16169037,16625 -77292,CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1,0,0.7038377,964 -77318,CC(C)COCc1ccc(O)c2ncccc12,0,0.5697184,2396 -77319,O=C(O)/C=C/C(=O)NCCCc1ccccc1,0,0.11778664,19825 -77354,CC1CCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1,0,0.42178634,5052 -77359,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,0,0.4411318,4629 -77402,CCC(COC)NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.18161057,15224 -77410,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.19061929,14641 -77420,CCN(CC)c1ccc(CNc2nc3ccccc3n2C)cc1,0,0.60291183,1964 -77441,Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1,0,0.0940286,21404 -77476,CCn1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)n1,0,0.8695949,130 -77480,CC(=O)N1CCCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1,0,0.45743302,4258 -77516,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)(C)CO)cc1,0,0.062356543,22925 -77523,COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.26156566,10383 -77536,CC(C)CN1CCN(Cc2cccc3ncccc23)CC1CCO,0,0.23864885,11587 -77549,COCc1cccc(NC(=O)Cc2cccc3ccccc23)c1,0,0.41969162,5092 -77604,CC(C)CNC(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.15460195,17146 -77609,Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.24032418,11492 -77654,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1,0,0.42583668,4963 -77658,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1,0,0.13258831,18736 -77697,Cc1c(Cl)cccc1N=C(N)N=C(N)N,0,0.22053677,12679 -77700,CC(C)CNC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.14804046,17630 -77710,CC(C(=O)Nc1ccccc1Cl)N(c1ccccc1)S(C)(=O)=O,0,0.23963034,11528 -77712,CCOC(=O)CCC(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.14307357,18005 -77738,C=CCN1CC2(c3ccccc3)CN(CC=C)CC(c3ccccc3)(C1)C2=O,0,0.5640404,2481 -77775,COc1ccc(CC2(CO)CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.40659785,5387 -77823,CCn1ccnc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.16416372,16452 -77856,COc1ccccc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,0,0.15655756,17009 -77857,CC(C)N1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.23345082,11878 -77940,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.06623597,22781 -77945,Cc1cccc(CN2CCN(CC(C)C)C(CCO)C2)n1,0,0.18639266,14908 -77946,CC(NC(=O)c1cc(COc2ccc3ncccc3c2)on1)c1ccc(F)cc1,0,0.60899633,1889 -77948,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)c2cnccn2)C1,0,0.13034143,18900 -77951,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCC1=CCCCC1,0,0.07820948,22283 -77965,Cc1ccc(F)cc1CNC(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.6546815,1403 -77985,COc1ccc(OC)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,0,0.3241126,7753 -77998,CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.25012562,10974 -78056,OCCC1CN(Cc2nc3c(s2)CCCC3)CCN1Cc1ccccc1,0,0.33648422,7313 -78059,COc1cccc(C(=O)N2CCN(Cc3cn[nH]c3-c3ccc(F)cc3F)CC2)c1,0,0.46833247,4045 -78067,Cc1cc(C)nc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.3916645,5787 -78074,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2c(C)nn(CC)c2C)CC1,0,0.32578385,7687 -78089,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccccc2C)C1,0,0.19778337,14139 -78095,COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)Cn2cncn2)c(F)c1,0,0.6128021,1847 -78110,COc1ccc(C(=O)C2CCCN(C(=O)c3ccoc3C)C2)cc1F,0,0.20811413,13466 -78136,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3OC)N3CCC[C@@]23C1=O,0,0.3379371,7275 -78163,O=C(NCCn1cccn1)c1cc(COc2c(F)cccc2F)on1,0,0.1421403,18078 -78185,CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)c1C,0,0.4376436,4700 -78187,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC(O)C1,0,0.105304554,20682 -78199,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cc(C(C)C)n[nH]2)C1,0,0.24517873,11231 -78203,CCOC(=O)C1(Cc2ccccc2)CCCN(C2CCN(C(C)=O)CC2)C1,0,0.103990786,20759 -78221,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cn(CC)nc2C)cc1,0,0.58332276,2223 -78231,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)c1,0,0.27912486,9536 -78251,CCOc1ccccc1CN1CCN(C/C=C/c2ccc(OC)cc2)CC1CCO,0,0.4747779,3929 -78300,CCCn1ncc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c1C,0,0.14104657,18164 -78313,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCCn2cncn2)C1,0,0.10736649,20563 -78315,CCOC(=O)C1(CCOC)CCN(Cc2ccc(COC)o2)CC1,0,0.21432945,13085 -78330,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c1,0,0.27903655,9540 -78338,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.1453025,17838 -78406,CC(C)N1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.22683674,12292 -78481,Cc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)CC2CCO)o1,0,0.4049297,5430 -78519,CC(C)=CCN1CCN(Cc2ccc(C)s2)CC1CCO,0,0.31514725,8064 -78537,Cc1cccc(N2CCN(Cc3nc(-c4ccccc4Cl)oc3C)CC2)n1,0,0.4828217,3778 -78578,CC(C)=CCCC(C)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.13585725,18544 -78604,CC(C)=CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.3684614,6408 -78607,COc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1OC,0,0.24533299,11223 -78630,Cc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)s1,0,0.2551335,10716 -78642,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCOc1cccnc1,0,0.073526576,22501 -78645,COCC1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.3437922,7101 -78778,COc1ccc(C(=O)C2CCCN(C(=O)/C=C/c3ccccn3)C2)c(C)c1,0,0.63789123,1579 -78797,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCC(=O)N(C)C)C1,0,0.1465826,17737 -78798,CC(C)=CCN1CCN(Cc2nc(-c3ccccc3)cs2)CC1CCO,0,0.38041908,6079 -78814,CC(C)CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.2603131,10461 -78837,C=CCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.12258925,19483 -78848,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.25791875,10594 -78860,CCN(CCn1cccn1)Cc1cn[nH]c1-c1ccc(OC)cc1F,0,0.32629067,7671 -78901,Cc1cnc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)[nH]1,0,0.21952103,12755 -78914,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(COC)o2)CC1,0,0.26987684,9940 -78925,COC(=O)c1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.42695275,4936 -78964,CC(=O)Nc1ccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1,0,0.5605278,2535 -78978,Cc1nn(C(C)C)c(C)c1CN1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.338187,7268 -79027,COc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)c(OC)c1OC,0,0.5573099,2587 -79031,O=C(NCC1CCCN(Cc2cccc(OCCO)c2)C1)c1ccc(F)cc1,0,0.30221924,8574 -79039,CCN(CC)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.17295592,15851 -79103,CSc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.2731289,9813 -79114,CCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1,0,0.42702904,4935 -79149,COCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.14853252,17583 -79172,COCC1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1,0,0.11180288,20256 -79255,CCCn1ncc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1C,0,0.15873931,16825 -79267,CSc1ccc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.31446302,8090 -79271,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)o1,0,0.08029688,22188 -79276,CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.33995906,7216 -79339,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.09227938,21493 -79347,Cc1nn(C)c(Cl)c1CN1CCC(CO)(CC2CCCCO2)CC1,0,0.20308629,13775 -79355,COc1cccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)c1,0,0.39670357,5664 -79359,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccon2)CC1,0,0.28648785,9229 -79364,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1C,0,0.06323112,22896 -79392,CCn1cc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c(C)n1,0,0.17112611,15949 -79423,O=C(CCC1CCCN(C(=O)Cc2cccc(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.15433192,17167 -79424,Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.6830597,1144 -79427,COc1ccc(C(=O)C2CCCN(Cc3ccccn3)C2)c(OC)c1,0,0.19907394,14048 -79432,COCCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.09709591,21195 -79437,COCCN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.12539661,19268 -79444,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c1,0,0.14723237,17691 -79463,CCCS(=O)(=O)N1CCC(Cc2ccc(OC)cc2)(C(=O)OCC)CC1,0,0.18662362,14884 -79474,COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)cc(OC)c1,0,0.13010077,18914 -79483,COc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2CCO)c1,0,0.44300827,4585 -79555,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)o3)C2)c1,0,0.10980739,20393 -79570,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCc1cccc(F)c1,0,0.15543552,17092 -79598,CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnccn2)cc1,0,0.4856397,3733 -79656,Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1,0,0.22792396,12225 -79657,CCOC(=O)C1(CCCc2ccccc2)CCN(CC(O)CO)CC1,0,0.23759487,11648 -79681,COc1cccc(CNC(=O)CCC2CCCN(Cc3ccc(OC(F)F)cc3)C2)c1,0,0.30383655,8487 -79692,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCc1cc(F)ccc1F,0,0.1229346,19448 -79729,Cc1oc(-c2ccccc2Cl)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.27362207,9792 -79744,CCOC(=O)N1CCC(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)CC1,0,0.09251379,21477 -79746,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCn1ccnc1,0,0.07540534,22428 -79754,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)cc1,0,0.16728799,16227 -79756,COCc1cc(CN2CCN(Cc3ccsc3)C(CCO)C2)ccc1OC,0,0.31557593,8055 -79765,Cc1ccc(CN2CCN(Cc3cccc(C)n3)CC2CCO)cc1,0,0.35603526,6761 -79777,Cc1ncc(CN2CCC(CO)(Cc3ccccc3)CC2)s1,0,0.18184794,15208 -79811,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.09312679,21445 -79813,CCN(CCn1cccn1)C(=O)CCc1nnc(CCc2ccccc2OC)o1,0,0.08247167,22072 -79832,COc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c(F)c1,0,0.26274866,10315 -79833,C=C(C)CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.13280597,18720 -79874,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,0,0.28525078,9281 -79877,CCOc1ccccc1CN1CCN(Cc2[nH]c3ccccc3c2C)CC1CCO,0,0.6785808,1186 -79935,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1,0,0.23475496,11810 -79943,COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2ccncc2C)o1,0,0.11693578,19887 -79956,CC(C)n1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cn1,0,0.21527511,13029 -79957,OC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1,0,0.7035447,969 -79982,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.061215572,22953 -80018,O=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1,0,0.29978287,8662 -80033,COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(OC)c1O,0,0.70571303,955 -80056,Cc1ccc(N=C2SC(C(=O)O)CC(=O)N2C)cc1C,0,0.26080188,10434 -80065,CCCCNC(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1,0,0.123221844,19422 -80081,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(C)C)S(=O)(=O)c1ccc(C)cc1,0,0.3529084,6856 -80094,O=C(O)C1CCCCC1C(=O)NCCc1ccc(F)cc1,0,0.13146965,18813 -80095,Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21,0,0.6075555,1910 -80101,Cc1cc(C)nc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1,0,0.30664143,8378 -80114,CCC(C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O,0,0.09502546,21334 -80120,COc1ccc(N(CC(O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)cc1,0,0.5188364,3175 -80126,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1,0,0.48744926,3700 -80134,O=C(CCNC(=O)c1ccccc1Cl)N/N=C\c1ccc(O)cc1,0,0.2526581,10831 -80139,COc1cc(S(=O)(=O)N(Cc2cccc(OC)c2OC)CC2CCCO2)ccc1-n1cnnn1,0,0.22794034,12223 -80144,CCN(CC)N=Nc1ccc(S(N)(=O)=O)cc1,0,0.22852196,12197 -80145,Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C)nc3c2)cc1,1,0.12910864,18995 -80152,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccc(F)cc1,0,0.15449524,17154 -80162,CCCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1,0,0.071414426,22590 -80192,O=c1[nH]c2ccccc2c(O)c1Cc1ccccc1,0,0.5189212,3171 -80201,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1,0,0.09232311,21489 -80204,CCn1c(SCC(=O)O)nnc1-c1ccccc1OC,0,0.12102021,19593 -80205,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccc(C)cc3)cc2c1,0,0.51292825,3266 -80208,CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(N)n1,0,0.17622936,15613 -80211,C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)OC)cc1,0,0.1200087,19672 -80239,CC(C)OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.21425565,13091 -80242,Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.247401,11117 -80246,Cc1cc(Br)ccc1S(=O)(=O)n1ccnc1C,0,0.27779013,9597 -80282,CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1,0,0.1777608,15494 -80289,CC(C)c1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1,0,0.1484898,17585 -80290,CCOc1ccccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.15968941,16764 -80295,Cn1cnnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.25110215,10914 -80298,COC(=O)c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc([N+](=O)[O-])c1,1,0.2889865,9131 -80299,CCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S,0,0.1445066,17888 -80302,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc(OC)c3)cc2)s1,0,0.82366574,295 -80329,CCC(Sc1nccn1C)C(=O)Nc1ccc(Cl)cn1,0,0.10800191,20510 -80332,CCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1,0,0.6550217,1400 -80337,C=CCC(C(=O)c1ccccc1)[N+](C)(C)CC=C,0,0.2772737,9623 -80339,COc1ccc(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.3776381,6159 -80343,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.11903114,19743 -80349,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.324334,7736 -80370,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.24997568,10981 -80398,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCCN(C)C)cc12,1,0.6076039,1909 -80425,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3C)CC2)cc1,0,0.12996048,18923 -80439,Cc1ncc(C[n+]2csc(C)c2C)c(N)n1,0,0.40995976,5304 -80468,CCC(C(=O)NCc1ccncc1)c1ccccc1,0,0.17792925,15485 -80474,O=C(CCc1ccccc1)NNC(=O)Nc1ccccc1,0,0.29022783,9094 -80480,COc1ccc(Cc2n[nH]c(=S)n2C)cc1Br,0,0.2868913,9215 -80485,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1,0,0.508854,3326 -80502,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.060992416,22960 -80514,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccco1,0,0.13589524,18540 -80521,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.14073111,18196 -80524,COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.34333798,7120 -80537,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1cccc(O)c1,0,0.5032508,3414 -80539,CCN(CC)c1ccc(C=Nc2ccc(C)cc2C)c(O)c1,0,0.7565568,639 -80543,CC(C)C(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O,0,0.112988256,20179 -80558,Cc1ccc(NCc2nnc(SCC(=O)O)n2-c2ccc(C)cc2)cc1,0,0.12862064,19032 -80572,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0,0.4215255,5062 -80596,O=C(COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.061787434,22940 -80616,COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1,0,0.4086028,5339 -80623,CCNc1nc(NCC)nc(OCC(=O)O)n1,0,0.14437112,17899 -80625,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccccc1,0,0.3191011,7924 -80678,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.093156636,21443 -80705,Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,0,0.37888956,6123 -80707,CC[n+]1c(C)n(C)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.23371814,11867 -80733,CC(SC(=S)N1CCCC1)C(=O)O,0,0.112877816,20188 -80749,CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1,0,0.11219389,20237 -80755,COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.14733744,17683 -80776,CS(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.23748499,11656 -80783,CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(C)(=O)=O,0,0.2400302,11510 -80788,COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC,0,0.453241,4340 -80793,COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.22397406,12474 -80809,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCC(=O)O)cc2)cc1,0,0.06587324,22801 -80834,COCCCNS(=O)(=O)c1ccc(C)cc1,0,0.15345605,17242 -80843,COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1,0,0.35062644,6906 -80846,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,0,0.15429193,17172 -80870,NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.13365826,18689 -80882,Cc1ccc(C)c(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1,0,0.44122264,4624 -80922,C/C(=N\N)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.7942176,428 -80934,COc1ccc(-c2cc(C(=O)Nc3ccccc3O)c3ccccc3n2)cc1OC,0,0.8531373,193 -80940,Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.14331159,17990 -80944,CNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,0,0.30151546,8600 -80970,COc1cc(C)ccc1S(=O)(=O)N1CCCCCC1,0,0.19597015,14260 -80971,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.22943605,12129 -80989,COC(=O)Cn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.31494558,8075 -80994,COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC,0,0.29062927,9076 -81016,CCNC(=S)N(CCN(C)C)Cc1cc2cc(OCC)ccc2[nH]c1=O,0,0.20849907,13435 -81021,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.4264649,4947 -81027,CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1,0,0.41966164,5093 -81029,CC(C)CCc1c(O)nc(SCC(C)C)[nH]c1=O,0,0.17654929,15582 -81042,O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.07222912,22549 -81046,Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NCCCN(C)C)cc1,0,0.48090574,3818 -81052,Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c(C)n1,0,0.31659114,8015 -81057,Cc1cc(C)n2ncc(C(=O)O)c2n1,0,0.10090306,20952 -81062,CCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.17253996,15870 -81077,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.2973378,8769 -81135,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC)cc1,0,0.39838958,5618 -81139,COc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1,0,0.13073573,18864 -81156,N#CCCCn1c(=O)oc2ccccc21,0,0.21289314,13178 -81158,CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(F)c1,0,0.06342188,22888 -81169,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(F)cc1,0,0.117375486,19858 -81174,CCCCN(CCCC)NC(=O)c1ccccc1,0,0.2279237,12226 -81213,CC(C)N=C1SC(CC(=O)Nc2ccccc2)C(=O)N1C(C)C,0,0.21210584,13227 -81217,Cc1ccc(C(=O)N2N=C3c4ccccc4S(=O)(=O)N3[C@H]2N(C)C)cc1,0,0.33875498,7252 -81276,COc1ccc2c(c1)c(C(C)=O)c(C)n2C,0,0.32890475,7583 -81282,COc1ccc(N(C2=NCCCS2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.7256338,824 -81302,COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl,0,0.19436137,14375 -81325,CCCOC(=O)Nc1cc(OC)ccc1[N+](=O)[O-],0,0.15926331,16790 -81329,COC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,0,0.22934547,12138 -81362,CC(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.38205656,6031 -81369,Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.5161303,3222 -81370,Nc1ccc(-c2nc3cc(N)ccc3s2)cc1,0,0.7055925,956 -81380,CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.5750813,2314 -81382,CC(=O)c1sc(Nc2ccc(C)cc2)nc1C,0,0.44441128,4548 -81452,CC(=O)Nc1ccc2sc(C)nc2c1,0,0.08072871,22160 -81468,Cc1nc2cc(-c3cccs3)nn2c(NCC(C)(C)CN(C)C)c1C,0,0.62377656,1742 -81473,CC(=O)Nc1c(Nc2ccccc2)c2ccccc2oc1=O,0,0.39510232,5708 -81483,CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-],0,0.43503115,4755 -81484,CCOC(=O)C1CCN(C(=S)Nc2ccc(C)cc2)CC1,0,0.084926955,21923 -81497,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.1340252,18662 -81503,CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2955155,8849 -81506,CC(=O)N=Cc1c(C)c(C#N)c(=O)n(C)c1O,0,0.42943573,4876 -81511,CC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.14295675,18012 -81531,CCOC(=O)CSc1nnc(COc2cccc(C)c2)o1,0,0.1592428,16792 -81550,Cc1cc(N=Nc2ccccc2)c(NCC(O)C(O)C(O)CO)cc1C,0,0.47947943,3840 -81556,CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1,0,0.71239954,907 -81566,O=C(CSc1ccc(Cl)cc1)NCc1ccncc1,0,0.1488547,17557 -81582,CSc1nc(N(C)C)nc(N(C)C#N)n1,0,0.21619794,12963 -81598,Cc1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.3946997,5718 -81608,O=C(NCCc1ccccc1)c1ccc(F)cc1,0,0.24336465,11321 -81628,CCn1c(/C=C\c2ccccc2C)nc2ccccc2c1=O,0,0.87802,113 -81638,CC(=O)N1N=C(N)SC1(C)C,0,0.21650565,12947 -81646,CC(=O)O/N=C(/c1nonc1N)N(C)C,0,0.16161412,16636 -81662,Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)CC2C,0,0.42662278,4943 -81705,CCCc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.23038702,12078 -81717,Cc1cc(C)n(CCCC(=O)O)n1,0,0.1206149,19635 -81757,CCOc1ccc(OCC)c(S(=O)(=O)n2cc(C)nc2CC)c1,0,0.34868547,6971 -81766,Cc1c2ccccc2cc[n+]1CCCS(=O)(=O)[O-],0,0.22874126,12175 -81772,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCCOc1ccccc1,0,0.21818183,12837 -81784,COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.1654062,16351 -81788,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.39140496,5795 -81808,Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.40582895,5400 -81812,CN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.25571135,10688 -81856,O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.139479,18299 -81881,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.38070086,6073 -81893,CCOC(=O)c1ccc2c(c1)[n+](CC)c(C)n2-c1ccccc1,0,0.43654633,4718 -81895,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O,0,0.35391074,6823 -81944,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N(CCO)CCO)c1ccco1,0,0.14514874,17844 -81947,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1OC,0,0.11443671,20062 -81960,COc1nc2ccccc2nc1CCC(=O)O,0,0.19655211,14224 -81971,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1,0,0.21692936,12919 -81982,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1,0,0.33572772,7347 -81983,C=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.64644235,1504 -81985,CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O,0,0.6278491,1690 -82005,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)s1,0,0.8136352,334 -82015,Cc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)no1,0,0.14309649,18002 -82019,c1ccc(Oc2ccc3ccccc3n2)cc1,0,0.50431186,3392 -82023,C=CCc1cccc2cc(C(=O)NNC(=O)CC#N)c(=O)oc12,0,0.15170161,17361 -82026,C/C(=N\N1CCN(c2ccccc2)CC1)c1cccs1,0,0.28016847,9496 -82039,O=S(=O)(c1ccccc1)N(CC1CO1)c1ccccc1,0,0.35616308,6759 -82077,Cc1ccc(N2C(=O)CC(Cc3cccc(C)c3)C2=O)cc1,0,0.2878697,9172 -82087,Nc1ccc2nc(C(F)(F)F)[nH]c2c1,0,0.3317039,7494 -82094,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.09483284,21349 -82103,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)n1,0,0.4127228,5239 -82116,O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1,0,0.5026465,3422 -82134,COC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.32236585,7811 -82135,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,0,0.0951578,21324 -82147,CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.22411011,12465 -82150,CCCSc1nc2ccccc2n1CC(=O)O,0,0.13276023,18723 -82175,CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OC(C)=O,0,0.2791948,9532 -82184,CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)on1,0,0.11360168,20135 -82187,COc1ccccc1Nc1nc2cc(C)ccc2cc1C#N,0,0.8180899,319 -82191,CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.65328306,1417 -82196,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.09887899,21068 -82217,CCOC(=O)c1sc(Nc2nc(OC)cc(OC)n2)nc1C,0,0.54380596,2780 -82232,CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1,0,0.33096066,7525 -82248,COCCOc1ccc(C(F)(F)F)cc1N,0,0.25626126,10657 -82249,COc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cccs1,0,0.527789,3025 -82258,COc1ccc(C2NS(=O)(=O)N=C2N)cc1,0,0.12924694,18982 -82276,Cc1cccc(OCC(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.17375877,15796 -82280,Cc1nc(NC(=O)CCl)sc1C(=O)N(C)C,0,0.7477134,695 -82299,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.103679836,20770 -82305,O=C1Nc2ccccc2N=C(c2ccccc2)C1Br,0,0.5077868,3340 -82319,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1C,0,0.07009517,22642 -82321,CC(=O)c1cccc(NC(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c1,0,0.17861062,15436 -82332,Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)CC2)cc1,0,0.25297847,10813 -82349,CC(C)c1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.2924294,8980 -82360,COC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1,0,0.15130422,17391 -82412,CCc1ccc(NC(=O)C(=O)NCCOc2ccccc2Cl)cc1,0,0.42397076,5001 -82433,CCCOC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1,0,0.08279062,22048 -82458,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCO2,0,0.17423046,15764 -82462,CC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1,0,0.27291423,9819 -82467,CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.5932274,2097 -82473,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15280332,17284 -82478,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1,0,0.18331358,15104 -82482,Cc1cccc(-c2nnn(C/C(N)=N/O)n2)c1,0,0.13634431,18515 -82511,CCOc1ccc2nc(SCc3ccc(CC(=O)O)cc3)c(C#N)cc2c1,0,0.86781645,133 -82527,Cc1cc(F)ccc1NC(=O)c1cnccn1,0,0.24937141,11019 -82538,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2)n1,0,0.33364952,7421 -82540,COc1ccc2c(C=O)cn(C)c2c1,0,0.48359048,3760 -82542,CC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.21246755,13205 -82548,COC(=O)CSc1ncnc2scc(-c3ccccc3)c12,0,0.4028725,5491 -82569,Nc1cccc(-n2cccc2)c1,0,0.32248697,7810 -82591,Nc1ccc(N(CCO)CCO)cc1,0,0.2317505,11994 -82615,COc1ccccc1OCCCn1cc(C=O)c2ccccc21,0,0.6196339,1782 -82621,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C,0,0.33497518,7378 -82642,CCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1,0,0.3558815,6768 -82651,Cc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(F)cc1,0,0.19156182,14585 -82679,COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(C(=O)O)cc1OC,0,0.21054335,13326 -82693,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1O,0,0.38865766,5869 -82716,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(N)=O)n3)cc2)cc1,0,0.13686007,18482 -82719,CCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O,0,0.5224494,3113 -82720,Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O,0,0.62847424,1687 -82723,O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.15619582,17048 -82738,Cc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2,0,0.07285088,22530 -82744,CCNC(=S)N1CCC(C(N)=O)CC1,0,0.06694881,22753 -82754,CCC(C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1,0,0.19933252,14031 -82761,CCN(CC)c1cc(Cl)nc(N)n1,0,0.24816576,11078 -82762,CC(c1ccccc1)c1nnc(N)s1,0,0.21541792,13011 -82776,CN(C)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.16935752,16075 -82782,COc1ccc(CNCCSc2nnnn2C)c(OC)c1OC,0,0.2726926,9825 -82785,CCNc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.24576361,11192 -82787,CCOc1cc(C=O)ccc1OCC(N)=O,0,0.19892916,14062 -82804,COC(=O)CCc1nc2ccccc2nc1OC,0,0.25633588,10654 -82829,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.18835863,14776 -82857,COC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1,0,0.11676153,19905 -82879,COCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.27796987,9592 -82887,COc1ccccc1OP(C)(=O)Nc1ccc(Br)cc1,0,0.35844174,6686 -82899,COC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C,0,0.16517955,16374 -82978,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)c(C)s1,0,0.8584905,171 -82985,CCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.18354526,15079 -82994,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccco1,0,0.40919632,5319 -83001,O=C(c1ccc(F)cc1)N1CCOCC1,0,0.07189852,22569 -83021,CCn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.3229311,7795 -83024,Cn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.30911747,8297 -83025,Cc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.39604834,5683 -83077,CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C,0,0.40010294,5558 -83098,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccnc1,0,0.100971736,20947 -83114,O=c1cc(N2CCCC2)c2ccccc2o1,0,0.27422866,9762 -83121,CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.31712615,7992 -83122,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccs1,0,0.5139558,3249 -83129,CCOC(=O)c1cnc(SCC(=O)OC)nc1N,0,0.19742046,14173 -83133,Cc1ccc(-c2cn3cccc(C)c3n2)cc1,0,0.49883103,3496 -83170,COc1ccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(F)cc3)NC(C)=O)CC2)cc1,0,0.12806456,19075 -83186,COc1ccc2oc3c(c2c1)NC(=O)CN=C3c1ccccc1,0,0.74347913,722 -83231,CCCC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.21887353,12796 -83243,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)c1,0,0.3412774,7176 -83248,CCN1CCCC1CNC(=O)C(=O)NC(C)C,0,0.1314981,18811 -83252,Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.38137582,6051 -83263,CCC(OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1,0,0.19129428,14606 -83280,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.26139602,10394 -83284,CCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.13922273,18315 -83291,CC(C)OC(=O)/C(C#N)=C\c1cccnc1,0,0.292376,8985 -83324,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)cc1,0,0.30045444,8641 -83354,CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.13476177,18618 -83362,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC,0,0.23122865,12029 -83368,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.17221741,15888 -83390,Nc1nc2c(s1)COc1ccccc1-2,0,0.39664903,5666 -83398,Cc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.31481928,8078 -83403,Cc1sc(NC(=O)CSc2nnnn2C)c(C#N)c1C,0,0.36739022,6436 -83406,CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21,0,0.14371118,17958 -83433,CCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.093487516,21430 -83464,COC(=O)c1c(N)sc(Cc2ccccc2)c1C,0,0.44939205,4442 -83474,COC(=O)c1c(-c2ccccc2)noc1C,0,0.29970014,8671 -83527,COc1ccc2oc(=O)c(C(=O)N3CCCC3)cc2c1,0,0.20673308,13563 -83546,CC(C)C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.13381194,18675 -83552,CC(C)(C)C(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(=O)C(C)(C)C)ccc1OCCOCCO2,0,0.5092846,3316 -83585,O=C(COc1ccccc1)NC1CCS(=O)(=O)C1,0,0.06632717,22776 -83592,CC(C)(/C=N/NC(=O)CSCc1ccc(Cl)cc1)CCC#N,0,0.321548,7834 -83596,COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC,0,0.26184258,10365 -83634,NC(=O)CCC1NC(=S)N(Cc2ccccc2)C1=O,0,0.11315025,20167 -83637,O=[N+]([O-])c1ccc2ccn(C3OCC(O)C(O)C3O)c2c1,0,0.4384593,4684 -83662,COc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.08972229,21647 -83671,CNCc1nc2ccccc2[nH]1,0,0.27010325,9929 -83673,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl,0,0.38055697,6074 -83689,CCc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.5032953,3411 -83690,CCCCC(=O)Nc1nnc(CCOC)s1,0,0.17016244,16028 -83696,CC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1,0,0.21496263,13045 -83710,COc1ccc(Cc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.12691814,19152 -83722,CCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2C)C1,0,0.06186775,22935 -83749,COC(=O)N/N=C/c1cccs1,0,0.26315844,10293 -83767,Cc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.34110537,7182 -83785,Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.53916043,2864 -83831,O=C(CCc1ccccc1)NNC(=O)c1ccccc1F,0,0.1816974,15217 -83837,CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1,0,0.29053673,9083 -83845,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1Cl,0,0.43907303,4664 -83850,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.20556283,13632 -83869,CC(C)c1nnc(SCC(=O)NC(C)(C)C)n1C,0,0.100037724,21004 -83885,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)=C(O)C1,0,0.17533787,15666 -83892,COc1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1,0,0.28694794,9210 -83893,Cc1cc(C)c[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.394026,5730 -83900,Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,0,0.6960095,1026 -83906,CCOc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1,0,0.5061857,3359 -83915,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.5357594,2926 -83942,CCOC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.12590848,19232 -83951,COC(C(=O)NCc1ccc(C)cc1)c1ccccc1,0,0.23260786,11932 -84004,N#CCC(=O)NN1c2ccccc2CCc2ccccc21,0,0.2943945,8895 -84008,Cc1cccc(OCc2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.32876146,7587 -84032,CC(C)(C)NCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.40261734,5496 -84036,COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1,0,0.5106676,3299 -84044,Cc1ccc(NCc2ccco2)cc1C,0,0.3460022,7042 -84064,COc1ccccc1NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21844,12824 -84075,CNCC(C)c1ccccc1,0,0.16061273,16703 -84077,NC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.28840107,9154 -84099,Cc1cccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1C,0,0.32751074,7632 -84116,CC(=O)c1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.20795892,13474 -84153,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.25093737,10923 -84168,C=CCn1c(CCC(O)COCCC)n[nH]c1=S,0,0.15631698,17036 -84197,Cc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1,0,0.5319424,2966 -84205,O=[N+]([O-])c1ccc(NC(=S)NCc2ccncc2)cc1,0,0.2797517,9513 -84240,CCOC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.35893115,6671 -84246,Cc1ccc(CNC(=O)C(=O)Nc2nccs2)cc1,0,0.20502472,13668 -84252,CCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S,0,0.17086771,15969 -84293,CC1CC(CN)CC(CO)C1,0,0.29212996,9003 -84341,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)C1CCCCC1,0,0.122855686,19457 -84343,CCCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,0,0.17376785,15794 -84366,COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1OC,0,0.5211983,3139 -84367,Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.22662632,12305 -84424,CC(NC(=O)Cc1cccs1)c1ccccc1,0,0.2012703,13904 -84425,CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.4283571,4905 -84431,COc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.17839871,15450 -84453,CCc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.06295445,22906 -84460,Cc1ccccc1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.15637317,17031 -84465,COCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.14419626,17916 -84466,NNC(=O)CCn1c2ccccc2c2ccccc21,1,0.3118967,8186 -84469,NC(=O)C1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1,0,0.09424684,21385 -84493,O=C1CC(c2ccccc2)CN1C(=O)c1cncc(Br)c1,0,0.21321045,13157 -84501,CC(C)NC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.64731234,1492 -84531,Cc1cccc(-c2nc3sc(C)cc3c(=O)o2)c1,0,0.59187484,2118 -84551,COc1ccc(Cn2ccnc2CO)cc1[N+](=O)[O-],0,0.2740863,9769 -84556,CCCn1c(C(=O)c2ccc(OC)cc2)nc2ccccc21,0,0.5166952,3216 -84558,Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.22756623,12256 -84562,COCC(=O)Nc1ccc2c(c1)OCO2,0,0.11375043,20122 -84563,Cc1ccc(NCc2nnc(SCC(N)=O)o2)c(C)c1,0,0.101013474,20944 -84573,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,0,0.17505383,15689 -84577,O=c1sc(Nc2ccccc2)nc2ccccc12,0,0.3909156,5804 -84583,COc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br,0,0.54979974,2694 -84586,CC1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,0,0.4307992,4851 -84616,O=C(Nc1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.29363522,8926 -84651,NC(=S)N(c1ccccc1)c1ccccc1,0,0.2589867,10536 -84663,COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1C)c1ccccc1,0,0.1361543,18524 -84669,COc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1,0,0.49261656,3611 -84671,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)NCc2ccco2)c1,0,0.15727323,16954 -84673,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C,0,0.35781637,6711 -84689,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1,0,0.3232785,7782 -84721,COC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21,0,0.15024489,17468 -84743,CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1,0,0.52763957,3029 -84757,NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.57473713,2321 -84810,O=C(CCN1CCOCC1)c1ccc(Cl)cc1,1,0.7603871,608 -84815,CCOCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.29982507,8661 -84839,Cc1ccc2cc(C#N)c(NCc3ccccc3)nc2c1,1,0.8094073,361 -84844,CCOC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.10253267,20839 -84853,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.07628006,22380 -84890,CCC(CC)NCc1ccc2c(c1)c1ccccc1n2CC,1,0.6548787,1402 -84907,CCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.06480192,22838 -84910,Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-],0,0.5755496,2307 -84932,COc1cc(CNc2ccc3c(c2)OCCO3)ccc1OCC(N)=O,0,0.36557633,6495 -84967,CCC1CCCCN1C(=O)COc1ccc(F)cc1,0,0.14768972,17658 -84971,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC,0,0.08872302,21707 -85018,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC,1,0.7926032,434 -85024,Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.08585248,21866 -85047,COc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1,0,0.6051379,1931 -85056,CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1,0,0.43441033,4771 -85069,CCN=C1SC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N1CC,0,0.17323433,15832 -85091,O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccs1,0,0.34412274,7089 -85099,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1,0,0.4109059,5285 -85130,CC(=O)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,0,0.6321001,1652 -85150,COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.09224736,21494 -85153,COc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-],0,0.3879313,5893 -85156,CCCOc1ccccc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.31160134,8204 -85169,COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC,1,0.88005805,107 -85179,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.080269314,22189 -85182,CC(C)CNC(=O)C(=O)NCc1ccccc1,0,0.21435289,13083 -85188,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccc(Cl)cc1,0,0.3293191,7567 -85216,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC,0,0.18657784,14889 -85270,CSc1nc(-c2ccccc2)cc(C)c1C#N,0,0.56490314,2468 -85296,CCOc1ccc(-c2nnn(CC(=O)N3CCCC(C)C3)n2)cc1,0,0.048750076,23258 -85298,N/C(=N/OC(=O)c1ccccc1F)c1nonc1N,0,0.18144356,15241 -85320,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(N)C1=O,0,0.3888414,5859 -85324,NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,0,0.10306784,20804 -85372,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc(Cl)c1,0,0.16701567,16246 -85377,COC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1,0,0.18484499,14989 -85378,COC(=O)c1ccccc1NC(=O)CSc1ncn[nH]1,0,0.13073276,18865 -85391,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,0,0.46682853,4084 -85395,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.3427647,7133 -85399,CCn1c(CCc2ccccc2)n[nH]c1=S,0,0.16698237,16250 -85415,COCCCNC(=S)NCCNc1nc2c(C)c(C)ccc2cc1C#N,1,0.8416678,234 -85438,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.08025713,22190 -85448,COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.74895877,688 -85459,Cc1ccc(NC(=O)COC(=O)c2cccnc2)c(C)c1,0,0.09988073,21011 -85479,CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.44114804,4627 -85484,CCOC(=O)C(CC)/C(C)=N\NC(=O)c1cccc(C)c1,0,0.19785379,14135 -85487,COCCNC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.070383884,22631 -85498,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.27946532,9524 -85523,O=C(COC(=O)c1ccc(Cl)nc1)NCc1cccs1,0,0.15526202,17102 -85546,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1,0,0.58721524,2184 -85570,CCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.27496925,9726 -85594,Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1,0,0.167441,16209 -85629,COCCNC(=O)CN1CCCCCC1,0,0.123373695,19412 -85640,COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.100970656,20948 -85646,O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C1CCCO1,0,0.5040047,3399 -85664,Cc1nc(NCC2CCCO2)c2nnn(Cc3c(F)cccc3Cl)c2n1,0,0.33220878,7478 -85676,Fc1ccc(OCc2nc(-c3cccs3)no2)cc1,0,0.24549648,11209 -85712,COc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1,0,0.60185415,1982 -85719,O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccnc1,0,0.23864862,11588 -85723,CC(C)(C)NC(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.07120101,22600 -85732,CCCCCCSc1nsc(NC(=O)CCC)n1,0,0.26107582,10422 -85737,COc1ccc(CC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.16820498,16161 -85767,CCOC(=O)c1ccc(NNC(C)=O)c([N+](=O)[O-])c1,0,0.24469092,11256 -85770,Cc1ccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)cc1,1,0.75613904,643 -85776,CC(NC1CCCC1)c1ccccc1,0,0.17402783,15772 -85787,COC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.38560137,5944 -85811,COc1ccc(CSc2nncn2C)cc1F,0,0.19066077,14637 -85813,CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.13788801,18414 -85855,Cc1c(C(=O)NCCSCc2ccccc2)cccc1[N+](=O)[O-],0,0.22654255,12308 -85864,COc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3Br)C2)n1,0,0.4217335,5056 -85874,O=C(c1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.4147514,5200 -85878,Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1,0,0.8748234,119 -85896,CC(C)Cn1cc(Cl)c(=O)n(CC(C)C)c1=O,0,0.31261218,8153 -85898,NNC(=O)COc1ccccc1[N+](=O)[O-],0,0.15450753,17153 -85909,O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(=O)N1CCCC1,0,0.20624489,13589 -85919,CN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1,0,0.07993582,22207 -85924,COc1cccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1OC,0,0.62648684,1700 -85948,CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCO)C(C)(C)C)C2=O)cc1,0,0.6949868,1034 -85967,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl,0,0.4059185,5398 -85981,CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.17059477,15985 -86045,O=C(NCCO)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.45858765,4231 -86067,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CCC(C)C)C(=O)CCC(=O)Nc1cc(C)on1,0,0.14729744,17685 -86087,COc1ccccc1Nc1nc(-c2c(C)nc3ncccn23)cs1,0,0.55026996,2678 -86090,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCOC,0,0.09498134,21338 -86093,CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.17454806,15728 -86127,Cn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1,0,0.053773187,23160 -86128,CCOC(=O)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccc(OCC)cc1,0,0.18914165,14723 -86130,CCOC(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.2639552,10247 -86137,CCc1nn(C)c(N)c1C,0,0.13129877,18822 -86143,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.38765687,5901 -86166,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2CCOC)s1,0,0.1571743,16963 -86192,COc1ccc(Nc2nc(OC)nc(N3CCOCC3)n2)cc1,0,0.37793842,6151 -86193,N=C1SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1,1,0.6093481,1885 -86220,CC(C)(C)c1ccc(-c2nnc(N)s2)cc1,0,0.45243332,4364 -86238,CCCC(c1nnnn1CCOC)N1CCN(c2nc3ccccc3s2)CC1,0,0.22567134,12363 -86251,O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.21298563,13174 -86273,CCn1nnnc1SCC(=O)Nc1nc2ccccc2s1,0,0.19551371,14287 -86312,O=C(NCCc1ccc(F)cc1)C1CCCCC1,0,0.1458465,17802 -86316,CCN(CC)c1ccc2c(C)c(Cl)c(=O)oc2c1,1,0.677248,1197 -86336,CC1CN(C(=O)c2cccs2)CC(C)O1,0,0.17356484,15810 -86340,Clc1nc2ccccc2nc1-c1ccccc1,0,0.539798,2853 -86343,CC(C)CC(c1nnnn1Cc1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.15663457,17001 -86346,COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccco2)n1,0,0.13602301,18530 -86418,Clc1nc(Cl)nc(NCCC2=CCCCC2)n1,0,0.37851942,6133 -86462,Cc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1,0,0.28025606,9490 -86476,Cc1nn(C(=O)CNC(=O)c2ccccc2)c(C)c1C,0,0.103725456,20767 -86505,CCCn1c(C)cc(C=O)c1C,0,0.230149,12092 -86522,COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(OC)c1OC,0,0.27170202,9859 -86530,Cn1ccc(-c2ccccc2)n1,0,0.2655741,10163 -86537,COC(=O)Nc1cccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)c1,0,0.4780605,3866 -86549,O=C(Nc1cccnc1)c1cc(F)c(F)cc1Cl,0,0.16018747,16732 -86557,Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(F)cc2)CC3=O)n1,0,0.62983334,1674 -86561,Nc1ccc(OCc2ccco2)cc1,0,0.2823795,9394 -86592,CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.15355766,17230 -86608,Cc1[nH]nc(N)c1-c1ccc(Cl)cc1,0,0.31951874,7906 -86618,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=O)N1,0,0.28983465,9102 -86631,CCNc1nc(NCc2ccccc2)nc(SCC(N)=O)n1,0,0.1573581,16948 -86643,CN(C)CCCNC(=O)C(=O)NCC1CCCO1,0,0.11436861,20069 -86646,O=C(CCN1CCCCC1)Nc1ccccc1,0,0.23580341,11754 -86654,O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1,1,0.43382013,4785 -86672,COCCCNC(=S)N1CCN(C)CC1,0,0.13767017,18431 -86675,CC(=O)N(C1=NCCCS1)c1ccccc1Cl,1,0.22658591,12307 -86685,O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1,0,0.90085745,63 -86688,CC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.27734825,9616 -86690,O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1Cl,0,0.33247972,7465 -86691,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.18819751,14783 -86694,Cc1cccc(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.36037984,6625 -86703,C=CCC1C=C(C)CC(CC=C)N1,0,0.4189945,5105 -86712,COc1ccc(C(=O)OCCN2CCCCC2)cc1,0,0.21567379,12993 -86718,CC(C)N1CN=C(Nc2nc3ccccc3o2)NC1,0,0.31786972,7966 -86719,O=C1CC2(CCCC2)CC(=O)N1c1ccccc1,0,0.19253506,14504 -86763,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0,0.048889153,23254 -86769,COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1C,0,0.7943793,426 -86774,Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2ccc(F)cc2F)CC1,0,0.3414169,7173 -86803,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1,0,0.21795368,12849 -86816,CC(C)(C)C(=O)Cn1nc(Cl)nc1Cl,0,0.28691038,9213 -86819,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.27870277,9555 -86876,CC(C)Oc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.4890386,3673 -86880,C=COCCNC(=S)N1CCOCCOCCN(C(=S)NCCOC=C)CCOCC1,0,0.21761167,12868 -86891,NC(=O)C1(c2ccccc2)CCCN1C(=O)c1ccccc1Br,0,0.21037012,13343 -86896,Cc1cc(N2CCCC2)ccc1C=C(C#N)C#N,0,0.5263803,3052 -86907,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.3022575,8570 -86931,COC(=O)Cn1c(=O)c(C)nc2ccccc21,0,0.15451573,17152 -86941,Cc1cccc(C(=O)OC(C)CN2CCOCC2)c1,0,0.16888846,16112 -86949,O=C(Nc1ncccc1Cl)c1ccc2c(c1)OCCO2,0,0.28225803,9401 -86969,Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccccc3Br)C2)c1C,0,0.41076306,5290 -86979,O=C(CCc1ccccc1)NNC(=O)c1ccccn1,0,0.15081975,17431 -86981,COc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1,0,0.4044896,5441 -86985,O=C(Nc1ccc(F)cc1)c1ccc2nsnc2c1,0,0.32135794,7843 -86986,CCc1ccc(/C=C(/C#N)C(N)=S)s1,0,0.39120454,5799 -86989,Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1,0,0.57057774,2379 -86991,CN(CC(O)CN1CCOCC1)S(=O)(=O)[O-],0,0.14885788,17555 -87001,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1,0,0.71305627,905 -87029,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCCC1,0,0.14822581,17608 -87032,NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.22469635,12424 -87065,COc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)c1ccccc1)C2,0,0.17624027,15611 -87075,Cc1ccccc1Oc1nc2ccccc2n2cnnc12,0,0.43594623,4734 -87078,C/C(=N\NC(=O)c1ccncc1)c1ccc(N(C)C)cc1,0,0.24443856,11270 -87094,COc1ccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)cc1,0,0.2877942,9178 -87125,COc1ccc(N(CCC#N)C(=O)/C(C#N)=C/c2cccs2)cc1,0,0.40860933,5338 -87152,Cc1ncc([N+](=O)[O-])n1Cc1ccc(F)cc1,0,0.2667045,10100 -87161,Cc1ccc(NC(=O)Nc2cc(C)on2)cc1,0,0.21717101,12898 -87163,CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2)cc1,0,0.21550402,13008 -87175,CCOc1ccccc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.17230602,15882 -87212,Cn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.32814133,7609 -87225,COc1ccc(C)cc1NC(=O)CCN1CC(C)OC(C)C1,0,0.17850868,15445 -87243,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1,0,0.2987546,8715 -87256,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.21846999,12820 -87260,COc1ccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c(OC)c1,0,0.43597227,4733 -87266,CC(Cl)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.17879075,15425 -87268,CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.3416793,7166 -87273,CC(=O)Nc1cc(-c2ccc(F)cc2)[nH]n1,0,0.20279555,13797 -87281,OC1(c2ccccc2)CCN(Cc2ccccc2)CC1,0,0.42691764,4938 -87290,COc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1,0,0.09666132,21215 -87304,CC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O,0,0.38188305,6037 -87351,COc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,0,0.23633407,11721 -87362,CC(=O)Nc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.19436513,14374 -87365,CCOCCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.0903547,21613 -87366,COCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.08919693,21680 -87377,CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1,0,0.5550742,2618 -87381,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC,0,0.1549725,17120 -87414,COc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1OC,0,0.42631036,4950 -87431,Cc1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.1564922,17015 -87440,COCCNC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C,0,0.35828283,6695 -87472,COCCNC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.15770535,16915 -87476,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccnc1,0,0.13091467,18851 -87491,CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C,0,0.7806336,501 -87503,CCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1,0,0.4244667,4991 -87504,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cccs1,0,0.17333755,15825 -87516,Cc1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1,0,0.36301818,6548 -87535,Cc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)cc1,0,0.111714244,20266 -87567,CCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.191917,14554 -87593,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2)=N1,0,0.25387532,10764 -87599,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CC(C)C)C(=O)CCC(=O)Nc1cc(C)on1,0,0.15683655,16985 -87601,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1,0,0.072060056,22558 -87660,CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2Cl)cc1,0,0.52648216,3051 -87685,N#CC1C=Cc2ccccc2N1C(=O)c1ccccc1,0,0.36647037,6464 -87709,COc1ccc2c(c1)NC(C)(C)C=C2C,0,0.30251288,8558 -87742,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccs1,0,0.29798648,8751 -87752,CCN(CC)/C(Sc1ccccc1)=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.43126008,4843 -87767,Cc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.17515448,15682 -87768,C#CC[N+]1(CC#Cc2cccc(C)c2)CCCCC1,0,0.22272228,12549 -87786,CCc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.24269295,11354 -87790,CN(C)c1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.20121235,13906 -87800,CC1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.32811674,7610 -87803,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1,0,0.20530836,13653 -87849,CC(=O)OC(C)CS(=O)(=O)c1ccccc1,0,0.24991125,10985 -87854,Cc1cc(C)cc(OCC(=O)NNC(=O)C2CCCO2)c1,0,0.10317812,20799 -87858,Cc1ccc(N2CC(=O)N(CC(=O)O)C2=O)cc1,0,0.1003759,20987 -87865,CCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21,0,0.22770464,12246 -87889,COc1ccc(C2C(C(=O)Nc3cccc(OC)c3)c3ccccc3C(=O)N2C)cc1,0,0.51724595,3203 -87891,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1,0,0.15092245,17427 -87899,CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,0,0.19205767,14540 -87950,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCN(c3ccccc3)CC2)n1,0,0.5358679,2923 -87964,CCN(CC)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.38389656,5990 -87989,CC(O)C(O)C(O)C(O)/C=N/NC(=O)COc1ccc(Cl)cc1Cl,0,0.18537267,14962 -87990,C(=C/c1ccncc1)\c1ccccc1,0,0.6446744,1519 -88007,O=C(Cn1c(=O)oc2ccccc21)NCCc1ccccc1Cl,0,0.1075859,20549 -88014,CCOCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3906481,5811 -88017,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.40669712,5384 -88048,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.14963187,17507 -88052,CC(C)CCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.20975058,13375 -88095,COc1ccc(CNC(=O)CCCn2nc([N+](=O)[O-])cc2C)cc1,0,0.11976675,19693 -88097,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.32874072,7589 -88098,Cc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-],0,0.20676826,13561 -88112,Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.21992888,12723 -88116,Cc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.21437958,13080 -88118,CC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.45207563,4374 -88133,C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.26400188,10245 -88134,Cc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)c(C)c1,0,0.33598793,7337 -88166,CC1CC(C)(C)NC(=S)N1CCC(=O)NCc1ccc(F)cc1,0,0.116052695,19952 -88170,Cc1cc(NC(=S)N(CCCN2CCN(C)CC2)Cc2ccco2)ccc1Cl,0,0.26453346,10223 -88200,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F,0,0.15977567,16755 -88205,O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCN(c3ccccn3)CC2)n1-c1ccccc1F,0,0.44335282,4580 -88215,COc1ccc(C2C(C(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1,0,0.54314214,2798 -88232,CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1,0,0.1702426,16015 -88237,COc1cccc(OC)c1C(=O)N=c1sc2cc(S(C)(=O)=O)ccc2n1C,0,0.6094048,1884 -88244,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5F)CC4)ccc3n2)CC1,0,0.8803997,106 -88285,Cc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1,0,0.29342332,8939 -88288,CCOCCCNC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,0,0.1441359,17923 -88292,Cc1ccccc1CN(C)CCc1ccccn1,1,0.18246318,15165 -88293,COC(=O)c1ccc(C(=O)NCCCCO)cc1,0,0.12615475,19212 -88300,COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)/C1=C\c1ccco1,0,0.52700096,3042 -88318,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccc(C)cc2)cc1OC,0,0.3369713,7301 -88319,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.27345714,9799 -88337,CCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.1905538,14645 -88344,NC(N)=N/N=C/c1ccc(Br)cc1,1,0.33534956,7363 -88378,Cc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1,1,0.7815493,495 -88380,CCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.36091435,6611 -88387,CC1CC(C)(C)NC(=S)N1CCC(=O)NCc1ccc(Cl)cc1,0,0.11755982,19847 -88421,CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c([N+](=O)[O-])c1,0,0.86427134,144 -88462,CN1CCN(C(=S)c2cn(Cc3ccc(Br)cc3)c3ccccc23)CC1,0,0.5007594,3461 -88469,Nc1c(-c2ccccc2)cnc2cc(-c3ccccc3)nn12,0,0.7137316,901 -88471,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1ccco1,0,0.2607136,10441 -88489,Cc1c(Cl)cc(-n2cnnn2)cc1[N+](=O)[O-],0,0.22821142,12214 -88514,COc1ccc(-n2c(/C=C3/C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.8187325,315 -88520,CNC(=O)C1CC(=O)N(CCc2ccccc2)C(=Nc2ccc(OC)cc2)S1,0,0.2810878,9449 -88521,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.11151915,20282 -88551,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1,0,0.6204052,1774 -88563,COC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1,0,0.48812842,3692 -88564,C/C(Cn1nnc2ccccc21)=N/OC(=O)c1c(F)cccc1F,0,0.10416486,20744 -88568,COc1ccccc1/C=N/N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.43536937,4747 -88583,O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1,0,0.2063833,13580 -88623,O=C(Cc1ccc(Br)cc1)NC1CCSC1=O,0,0.15239729,17309 -88645,O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1,0,0.07938462,22229 -88647,CC(NC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.28815627,9162 -88653,Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.29452583,8890 -88670,COC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.30341563,8508 -88679,COc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1,1,0.62150735,1762 -88684,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1,0,0.12650563,19187 -88686,CCOc1cc(/C=N\NC(=O)OC)ccc1OC(=O)c1ccco1,0,0.3572581,6730 -88688,COCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.13128616,18823 -88690,CCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.18077537,15291 -88696,CCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.20000371,13978 -88704,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccncc1,0,0.12174782,19540 -88705,C/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccc(C)cc1,0,0.37525782,6211 -88718,COc1ccc(/C=C/C(=O)Oc2ccc(C)c(C)c2)cc1OC,0,0.49704,3536 -88728,C=CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.7896637,446 -88744,Cc1cc(OCC(O)CNC(C)(C)C)ccc1Cl,0,0.3259918,7681 -88750,O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccc(Br)cc1,0,0.2897864,9106 -88779,Cc1c(NC(=O)CCc2ccccc2)cccc1[N+](=O)[O-],0,0.21118933,13284 -88781,CCOc1ccc(OCC)c(NC(=O)Cn2c(C)nc3ccccc3c2=O)c1,0,0.29823846,8743 -88803,COc1cc2c(cc1OC)C(C)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2,0,0.43004173,4862 -88812,CCCCN(CCCC)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.21911038,12785 -88821,Cc1ccc(SC(=C(Cl)Cl)C(=C2Nc3ccccc3N2)[N+](=O)[O-])cc1,0,0.7220658,854 -88859,CN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1,0,0.20348082,13753 -88866,O=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1,0,0.64004666,1556 -88873,O=C1NC(c2cccc([N+](=O)[O-])c2)Oc2ccccc21,0,0.49398336,3588 -88898,COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,0,0.2569262,10635 -88920,O=C(N/N=C/c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.43978,4653 -88939,COc1cccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)c1,1,0.44879898,4457 -88941,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3,0,0.43502942,4756 -88957,CCCOC(=O)C(=O)NNc1ccccc1,0,0.32518104,7707 -88962,CC1CCOC2(O1)C(=O)Nc1ccccc12,0,0.23042378,12073 -88969,CCN(CC)C(=N)N1c2ccccc2CCC1C,0,0.21046583,13336 -88982,COCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C,0,0.5659302,2451 -88993,COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N,0,0.4454603,4532 -89008,O=[N+]([O-])c1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.45423076,4318 -89032,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1ccc(Br)cc1,0,0.39369166,5740 -89075,COc1cccc(Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.2631173,10295 -89094,COc1ccc(C(=O)c2cnc[nH]2)cc1OC,0,0.14005665,18246 -89098,Cc1cc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c2ccccc2n1,0,0.29548475,8851 -89141,CCN(CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1,0,0.27159363,9860 -89147,CC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-],0,0.41270152,5240 -89151,CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.11918681,19733 -89152,COC(Cn1cc(C)c(=O)[nH]c1=O)OC,0,0.124542296,19329 -89158,CCCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(OC)cc12,0,0.5528138,2645 -89194,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)oc12,0,0.59981555,2006 -89195,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3c(C)cccc3C)oc12,0,0.50158083,3445 -89204,COc1ccccc1CNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.6258557,1709 -89219,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.34107667,7186 -89226,O=C(CSc1nccn1-c1ccccc1)NCc1ccc(F)cc1,0,0.1406461,18203 -89233,C/C(=N/NC(=O)CNC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2,0,0.18171999,15215 -89237,CCOc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.16813557,16169 -89242,O=C(Nc1ccccc1C(F)(F)F)c1ccccc1Br,0,0.40481535,5432 -89248,Cc1ccccc1C(=O)Nn1cnc2ccccc2c1=O,0,0.22234814,12574 -89252,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-],0,0.24494162,11245 -89255,COc1ccc(-n2ccnc2SCC(=O)NCc2ccco2)c(OC)c1,0,0.17146681,15927 -89273,Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2,0,0.40791655,5356 -89274,CCOC(=O)C1=C(c2ccccc2)NC(=O)N(C(C)=O)C1c1cccc([N+](=O)[O-])c1,0,0.17975076,15366 -89277,FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.68829143,1102 -89314,C/C(=N/NC(=O)CNC(=O)c1cccc(F)c1)c1ccc2c(c1)CCCC2,0,0.17349501,15813 -89321,O=C(Cc1cccs1)N/N=C/C=C\c1ccccc1[N+](=O)[O-],0,0.36106056,6607 -89415,Cc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1Cl,0,0.40429357,5447 -89441,CCCN1Cc2cccc(C(=O)NCc3ccc(C)cc3)c2C1=O,0,0.2003794,13955 -89459,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1,0,0.38608792,5932 -89467,COCCN1Cc2cccc(C(=O)Nc3ccc(C)cc3)c2C1=O,0,0.21400838,13105 -89495,CCc1ccccc1NC(=O)Nc1cccs1,0,0.20581049,13613 -89522,CC(C)NC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.18584777,14942 -89537,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)c(OC)c1,0,0.20992841,13366 -89545,COc1ccc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)cc1OC,0,0.2196053,12752 -89556,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2)CC1,0,0.09718877,21185 -89564,CCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1,0,0.520873,3144 -89565,O=[N+]([O-])c1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.18715678,14854 -89572,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCC2(CC1)OCCO2,0,0.15262462,17295 -89581,O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1,0,0.42512724,4978 -89593,O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.2654412,10169 -89598,COc1ccc(S(=O)(=O)c2nnn(-c3ccccc3Cl)c2N)cc1,0,0.46655,4090 -89600,COc1cc(OC)c(NC(=O)C(=O)CC(=O)c2ccc(C)cc2C)cc1Cl,0,0.42775792,4919 -89609,CC1CCN(c2c(NCc3ccc(C(=O)NCc4ccccc4)cc3)c(=O)c2=O)CC1,0,0.4127693,5236 -89615,O=C(Cc1cccs1)NCc1cccc(F)c1,0,0.17967415,15372 -89619,NNC(=O)c1ccc(CN2CCCCC2)o1,0,0.25146064,10890 -89636,Cc1ccc(CSCC(=O)NCc2ccc(F)cc2)cc1,0,0.29617435,8824 -89640,O=C(CSCc1ccc(F)cc1)NCc1cccs1,0,0.15759553,16928 -89670,COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccc(C)cc3)C2)cc1OC,0,0.13250658,18746 -89671,O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC2(CC1)OCCO2,0,0.12809317,19070 -89691,CCOC(=O)C(=Cc1ccccc1OC)C(=O)OCC,1,0.65012133,1457 -89693,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(OC)c2)CC1,0,0.077519804,22323 -89720,COc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1,0,0.24798463,11088 -89722,O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.19549254,14288 -89735,COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(=O)c2ccccc21,0,0.38913766,5851 -89742,Cc1c(NC(=S)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.32117292,7853 -89758,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3C)C(=N)N2O1,0,0.6818388,1154 -89772,CCc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1,0,0.1559611,17062 -89804,CCn1cc(Cl)c(C(=O)Nc2ccc(OC)c(OC)c2)n1,0,0.16904539,16105 -89822,CN(C)C(CNC(=S)Nc1ccccc1Cl)c1cccnc1,0,0.2165725,12943 -89830,COc1cccc(N2C(=O)C3CCCN3C2c2cccs2)c1,0,0.31420624,8100 -89841,CN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1,0,0.26827598,10019 -89842,CCC/C(=N/NC(=O)c1ccccc1Cl)c1ccccc1,0,0.35676473,6745 -89853,CN(Cc1ccccc1)C(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.27990133,9508 -89863,COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1OC,0,0.4235871,5008 -89874,CN(C)C(CNC(=S)Nc1ccc(Cl)cc1)c1cccnc1,0,0.28454277,9310 -89891,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccs3)oc2C)cc1,0,0.21233314,13212 -89892,COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21,0,0.47058094,4006 -89893,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN(C)C)s1,0,0.2749459,9729 -89905,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccccc1,0,0.23364842,11871 -89910,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.2596124,10499 -89915,CCc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,0,0.24621119,11169 -89917,COc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.29502448,8874 -89939,Cc1cccc(N2C(=O)CC(n3ccnc3)C2=O)c1C,0,0.22888765,12165 -89941,CCOc1ccc(NC(=S)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.41129613,5279 -89949,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)cc2)CC1,1,0.91242707,46 -89962,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccccc1,0,0.19376674,14417 -89973,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5cccc(F)c5)(C4)C2)C3)n1,0,0.116333865,19931 -89974,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(C)cc3)n2O)cc1,0,0.42556232,4968 -89977,CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1,0,0.19638991,14240 -90011,COCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.1295196,18961 -90039,COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)cc1OC,1,0.381727,6043 -90050,Brc1ccc(/C=N/Nc2ccccn2)cc1,0,0.40397924,5458 -90051,Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.666862,1281 -90089,COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/C(=O)O,0,0.23706828,11678 -90095,CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,0,0.35926446,6662 -90096,CCN1CCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)CC1,0,0.13133122,18820 -90100,COC(=O)c1sccc1NC(=S)Nc1cc(OC)ccc1OC,0,0.3768874,6176 -90124,COc1cccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1,0,0.5922325,2112 -90142,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.21425356,13092 -90167,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.20161109,13882 -90171,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1,1,0.2617661,10370 -90175,Cc1cc(=O)nc2c3ccccc3n(CC(=O)Nc3ccccc3Br)n12,0,0.47700104,3884 -90192,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1,0,0.37459907,6234 -90200,CCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C,0,0.2688082,9985 -90214,NC(=O)c1ccc(/C=N/O)nc1,0,0.2110952,13290 -90220,O=C1c2cccnc2C(Nc2ccc(Cl)cc2)N1Cc1cccs1,0,0.33515772,7373 -90253,Cc1cc(F)ccc1NC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.3995217,5573 -90270,CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCCN(CC)CC)c1C,0,0.21104027,13294 -90273,COCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12,0,0.6806448,1162 -90278,COc1ccccc1C(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.54435295,2777 -90283,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1C,0,0.5485698,2706 -90316,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1,0,0.2033485,13760 -90331,O=C(Nc1ccc(F)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.23059705,12063 -90336,CC(C)(C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17987874,15356 -90344,COc1ccc(C(CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC,0,0.31591693,8038 -90347,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1OC,0,0.20705704,13533 -90355,CC(=O)N/C(=C\c1cccs1)C(=O)O,0,0.1645156,16427 -90368,COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1,0,0.17312326,15839 -90377,COC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.09398437,21407 -90397,Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2)cc1,0,0.14220044,18074 -90403,COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.18779083,14812 -90406,Cc1cc(C)cc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.455983,4288 -90407,COCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1cccs1,0,0.23477651,11808 -90412,O=C(O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.10555685,20670 -90423,CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.14607339,17785 -90463,CCCCN(CCCC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.13783781,18420 -90493,Cc1cccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.22278528,12545 -90496,O=C(O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.13134146,18819 -90501,CCN1C(=O)CC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)SC1=Nc1ccc(OC)cc1,0,0.17272101,15860 -90510,Cc1cc(C(=O)NCc2ccc(F)cc2)n(-c2ccccc2)n1,0,0.27376124,9786 -90519,Cc1ccnc2ccc(SC(F)(F)F)cc12,0,0.4099793,5303 -90542,O=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17110719,15953 -90545,Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2Cl)c(=O)[nH]c1=O,0,0.14778306,17652 -90551,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCC2CCCO2)cc1,0,0.07758591,22317 -90585,COc1ccc(CN2CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc1OC,0,0.29281548,8956 -90586,Cc1ccccc1CSCCC(=O)NCCc1ccccc1,0,0.14591166,17797 -90606,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1OC,0,0.37862384,6129 -90613,Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1,0,0.2449612,11242 -90619,O=C(O)CCCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.15028511,17464 -90639,Cc1cc(C)cc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1,0,0.54359245,2787 -90643,CN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.3784818,6136 -90646,COc1ccc(C(=O)NC(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.2880966,9164 -90672,CCCCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.16223758,16584 -90686,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.08770382,21758 -90706,CC(c1ccccc1)N1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.26215214,10345 -90710,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1,0,0.5183851,3180 -90739,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.075881615,22399 -90751,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.30450368,8456 -90760,O=C(CNS(=O)(=O)c1cccs1)NCc1ccccc1,0,0.09619052,21253 -90764,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1,0,0.3061658,8395 -90794,COc1ccc(CCNc2nc3ccccc3n3cnnc23)cc1OC,0,0.42106074,5067 -90810,COc1cccc(N=C(N)N)c1,0,0.17699318,15544 -90811,COC(CNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21)OC,0,0.14214906,18077 -90828,CSc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.45283452,4350 -90904,CCOC(=O)Cc1nnc(NC(=O)CSc2nc(C)cc(=O)[nH]2)s1,0,0.1647479,16414 -90906,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1cccs1,0,0.12882724,19015 -90959,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)CC1,0,0.07609274,22387 -90990,COc1ccc(CCNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1OC,0,0.06807467,22710 -90999,CC(=O)c1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.43289608,4801 -91005,CCOc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.39615488,5679 -91021,O=C(O)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O,0,0.20911758,13407 -91040,Cc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(F)cc2)cc1,0,0.170348,16009 -91041,CC(C)c1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.18815435,14786 -91051,CC(C)CC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.25624105,10659 -91065,COC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)OC,0,0.744481,717 -91080,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.25484192,10731 -91094,O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,0,0.65039736,1452 -91097,Cc1c(NC(=O)Cc2noc3ccccc23)cccc1[N+](=O)[O-],0,0.3074937,8348 -91101,CNc1nc(SC)nc(N(C)C#N)n1,0,0.2485867,11055 -91159,Cc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.38881686,5862 -91198,O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.2070809,13532 -91220,COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC,0,0.25954401,10504 -91224,COc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cn1,0,0.1579944,16890 -91225,COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1,0,0.15865366,16832 -91235,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC(C)(C)C)c1C,0,0.2620133,10354 -91246,Cc1cccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)c1,0,0.4224676,5042 -91259,CN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C,0,0.3741061,6252 -91306,O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)OCCO2,0,0.15549195,17089 -91307,CC(C)OC(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.26204377,10350 -91308,Cc1ccc2c(c1)/C(=C/c1ccco1)C(=O)N2,0,0.6985801,1008 -91315,COC(CNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12)OC,0,0.17015369,16030 -91329,CNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.12332126,19414 -91362,COC(CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)OC,0,0.14642318,17748 -91420,CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.26203832,10351 -91480,CCC(C)(C)NC(=O)Cn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.16072184,16690 -91493,Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1,1,0.033607543,23404 -91519,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2CO)CC1,0,0.30591545,8403 -91523,CS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.21789192,12856 -91524,CCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.2842343,9318 -91535,Cc1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,0,0.28433517,9316 -91548,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.29174826,9028 -91554,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1,0,0.53744215,2896 -91555,CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccs2)cc1,0,0.24233323,11373 -91561,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl,0,0.40188682,5507 -91566,COc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.18434724,15023 -91619,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4c(C)cccc4Cl)o3)C2SC1,0,0.19671461,14216 -91621,COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.55616546,2606 -91624,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1C,0,0.16528402,16362 -91626,CCOc1ccc(CCNC(=O)c2ccc(C)c(N3CCCC3=O)c2)cc1OCC,0,0.17927296,15395 -91629,O=C(O)Cc1ccc(NCc2ccccc2Cl)cc1,0,0.3481654,6984 -91641,O=C1c2nccnc2C(=O)N1c1ccc(F)cc1,0,0.32485506,7725 -91658,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.4063522,5390 -91672,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)c(OC)c1,0,0.15784052,16904 -91687,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.21292639,13177 -91691,O=C1c2ccccc2C(=O)C1c1ccc(O)cc1,0,0.5565237,2600 -91724,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.37824902,6142 -91725,O=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1,0,0.5703716,2385 -91731,O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.27604535,9677 -91754,O=C(Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.18737127,14840 -91756,Nc1nn(-c2ccccc2)nc1C(=O)OCc1cccc(F)c1,0,0.3675599,6432 -91777,CCc1cccc(C)c1NC(=S)N(CCOC)C(C)c1ccco1,0,0.291422,9049 -91781,CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.23972279,11523 -91784,CCCCNC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.0735246,22502 -91805,Cc1ccc(S(=O)(=O)N(C)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.43472624,4764 -91807,Cc1cccc(C(=O)NNC(=O)/C=C/C(=O)O)c1,0,0.1380925,18402 -91812,COc1ccccc1C(=O)c1cc2ccc(O)cc2oc1=O,0,0.6252858,1717 -91868,Cc1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1,0,0.38431203,5977 -91886,CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(O)cc1,0,0.43739286,4703 -91890,C/C(=N\NC(=O)Cc1ccc(F)cc1)c1ccc(O)cc1,0,0.33638793,7316 -91913,COCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.63365775,1632 -91927,CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.17982231,15359 -91932,COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(OC)n1,0,0.37593466,6191 -91956,CCOc1ccc(NC(=S)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.66740245,1276 -91965,CCOC(=O)N=Nc1c(O)n(CC(=O)OC)c2ccccc12,0,0.13566297,18556 -91966,CCc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1,0,0.7748855,535 -91975,CCN(CC)S(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.06125458,22952 -91981,COc1ccc(NC(=O)Cn2ccc3c(OC)cccc3c2=O)cc1,0,0.30781958,8336 -92005,O=C(O)CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.12955251,18959 -92008,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.14897393,17545 -92019,CS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.1780307,15476 -92026,COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.32829264,7603 -92030,CCOC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.16879106,16122 -92041,COC(=O)C(C)Sc1ccc2nnc(-c3ccccc3)n2n1,0,0.1412959,18147 -92053,C=CCn1c(=NC(=O)c2cccs2)sc2cccc(OC)c21,0,0.44595158,4520 -92062,CC(NC(=O)C(C)(C)C)C(c1cccs1)N1CCOCC1,0,0.08199387,22109 -92084,Cn1c(=NC(=O)COc2ccccc2)sc2cccc(F)c21,0,0.34067467,7202 -92085,CCOC(=O)Cn1c(=NC(=O)C(C)C)sc2c(C)cc(C)cc21,0,0.19663782,14220 -92092,O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccnc1Cl,0,0.80185103,392 -92108,CNC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2,0,0.38533226,5952 -92127,CC(C)(C)CC(=O)NCCc1csc(-c2ccccc2)n1,0,0.16208489,16597 -92141,Cc1ccc(N=Cc2nc(-c3ccc(C)cc3)oc2O)cc1,1,0.6077672,1907 -92154,COc1ccc(NC(=S)NCc2cccn2C)cc1,0,0.1702348,16017 -92159,Cc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1,0,0.24747218,11113 -92160,Cc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1,0,0.3656623,6493 -92182,COc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC,0,0.19939856,14024 -92183,Cc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.51985717,3160 -92194,COc1ccc(-n2cnc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.24595353,11183 -92234,C=CCn1c(O)c(N=NC(=S)Nc2ccccc2F)c2ccccc21,0,0.5480494,2720 -92256,NCCSc1c(-c2ccccc2)[nH]c2ccccc12,0,0.573324,2340 -92262,COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.6883273,1101 -92267,Cn1cccc1CNC(=S)Nc1cc(F)cc(F)c1,0,0.18458372,15004 -92277,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.10836899,20480 -92280,Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1Cl,0,0.50023496,3472 -92281,Cc1ccn2cc(CCNC(=O)Cc3cccs3)nc2c1,0,0.1382481,18389 -92314,CCC(=O)NNc1nc2c(C)cccc2s1,0,0.39182335,5782 -92323,Cn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.117686726,19835 -92326,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3ccc(C)cc3)c2c1,0,0.609214,1887 -92327,O=C(NCCc1csc(-c2cccnc2)n1)c1cccc(Cl)c1,0,0.40236628,5499 -92331,COCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.1540376,17198 -92351,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccs1,0,0.82985896,274 -92354,Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)Nc1ccccc1,0,0.57100135,2368 -92364,Cc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.348935,6965 -92372,CCOc1cccc2sc(=NC(=O)c3ccco3)n(CC(=O)OC)c12,0,0.4002672,5551 -92378,O=C(O)CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.11981658,19684 -92381,Cn1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O,0,0.113320634,20154 -92413,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12,0,0.77557087,529 -92415,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1,0,0.3826541,6017 -92416,Cc1cccc(C)c1NC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.10561798,20666 -92436,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1,0,0.03491833,23398 -92440,O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc([N+](=O)[O-])cc1,0,0.22295718,12537 -92450,COc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)c(OC)c1,0,0.25925836,10523 -92459,COc1ccccc1CCNC(=O)CSc1ccc(-c2ccco2)nn1,0,0.089979544,21637 -92464,CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.1734089,15819 -92471,CCOC(=O)c1sc(=NC(=O)c2ccccc2)n(C)c1C,0,0.31033617,8253 -92478,COc1ccc(N2CC(NC(=O)N(C)CCC#N)CC2=O)cc1,0,0.060126755,22988 -92505,CSc1nnc(C)c(=O)n1COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13310288,18708 -92511,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2ccc(F)cc2s1,0,0.4072622,5373 -92517,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccco1,0,0.1616551,16629 -92530,CC(=O)Nc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1,0,0.1573544,16949 -92531,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1,0,0.15144368,17375 -92532,COc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1,0,0.2667002,10102 -92559,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.086711764,21815 -92560,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1,0,0.12228511,19506 -92563,CCC1CCCCN1C(=O)COc1cccc2c1CCN(C)C2=O,0,0.20038483,13953 -92575,Cc1cccc(C)c1NC(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.263379,10282 -92605,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1,0,0.12017117,19663 -92617,Brc1ccc(C2NCCS2)cc1,0,0.22824469,12213 -92640,CCCS(=O)(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1,0,0.21652156,12945 -92692,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1,0,0.3666531,6456 -92700,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.15850952,16847 -92734,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OCC)ccc2ccccc12,0,0.65399843,1409 -92738,Cc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.15218775,17326 -92751,O=C(NNc1nc2c(F)cccc2s1)C1=COCCO1,0,0.51549226,3229 -92752,COc1ccc2nc(Nc3ccccc3OC)sc2c1,0,0.72002333,864 -92753,Fc1ccc2nc(Nc3ccccc3)sc2c1,0,0.5714321,2362 -92761,CCOc1ccc(C(=O)CSCC(=O)O)cc1,0,0.23641984,11717 -92766,CC(C)(C)NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.1583102,16863 -92798,O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.26830128,10017 -92804,CCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,0,0.5639914,2483 -92816,O=C(CSc1nccn1-c1ccccc1)NO,0,0.08604194,21855 -92851,COc1ccccc1CCN=C(N)NS(=O)(=O)c1cccs1,0,0.15232696,17317 -92875,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.15447275,17157 -92876,COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1,0,0.26395872,10246 -92888,CNc1cncc(C(=O)O)c1,0,0.101648785,20899 -92921,Cc1cccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c1C,0,0.25432974,10747 -92924,CCCCC(=O)Nc1nnc(-c2ccco2)o1,0,0.12714784,19139 -92927,Cc1ccccc1NC(=O)CSc1nn2c(=O)c(C)nnc2s1,0,0.10866355,20459 -92929,Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2,0,0.20858327,13429 -92931,COc1ccc(Cn2ccnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.17119987,15944 -92944,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccccc1F,0,0.23044224,12072 -92959,Cc1ccccc1NC(=S)NNC(=O)c1ccncc1,0,0.095733985,21290 -92961,CCSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,0,0.17392458,15787 -92965,NC(=O)CCSC(=S)N1CCOCC1,0,0.05760802,23058 -92966,CC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1,0,0.6767421,1206 -92968,COc1cc(/C=N/N(C)C)ccc1OC(=O)c1ccco1,0,0.468492,4042 -93000,CCOc1ccc(-c2ccc(SCC)nn2)cc1,0,0.29361305,8932 -93001,Cc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1,0,0.15242283,17306 -93011,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(OC)cc3)nn2)CC1,0,0.13797104,18410 -93046,Cc1ccccc1NC(=O)/C=C/c1cccs1,0,0.3780488,6147 -93078,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17150038,15925 -93081,Cc1ccccc1C(=O)Nc1nnc(SC(C)C)s1,0,0.20424294,13714 -93084,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccccc1)CS(=O)(=O)C2,0,0.12510532,19290 -93098,CCOP(=O)(OCC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.19548613,14290 -93120,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c(OC)c1,0,0.12610745,19219 -93123,CC(C)C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.09758626,21159 -93131,CN(C)CCCN(C(=O)c1ccco1)c1nc2c(F)cccc2s1,0,0.4056164,5406 -93135,Fc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.17988387,15355 -93139,CCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.10294078,20812 -93145,COc1ccc(C(=O)N=c2sc3ccccc3n2C)cc1OC,0,0.60204524,1978 -93150,CCOc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCC3)cc1,0,0.63238734,1648 -93169,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.14492674,17860 -93207,Cc1csc(NC(=O)CSc2nnc(C)c(=O)n2N)n1,0,0.12941602,18965 -93224,Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1,0,0.5619395,2511 -93229,FC(F)Oc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.23036052,12079 -93240,Cc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]c1=O,0,0.077290244,22333 -93243,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.1398176,18270 -93244,COc1ccc(CC(=O)N2CCN=C2SC)cc1OC,0,0.14756373,17667 -93246,COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.10187543,20890 -93299,CN1CCc2c(OCc3ccc(F)cc3)cccc2C1=O,0,0.47534603,3916 -93303,N#Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.18347459,15083 -93310,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1,0,0.1582149,16877 -93316,O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)NO,0,0.15466066,17142 -93334,O=C(c1cccs1)N1CCN=C1SCc1cccc(F)c1,0,0.31304917,8139 -93341,C=C(C)C(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.17369397,15801 -93342,COc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2SC(C)C3)cc1,0,0.6592112,1360 -93379,O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.17980637,15362 -93396,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,0,0.17802829,15477 -93413,COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1,0,0.4725666,3966 -93426,Cc1nnc2sc(SCc3cccc(Cl)c3)nn2c1=O,0,0.2720229,9848 -93478,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)no1,0,0.18044756,15309 -93507,COc1cc(OC)cc(C(=O)NCCSc2c[nH]c3ccccc23)c1,0,0.42271516,5034 -93516,Cc1ccc(C)c(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.22188811,12604 -93548,COC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.67914844,1183 -93551,CC(NC(=S)Nc1ccc(F)cc1)C(c1cccs1)N1CCOCC1,0,0.09928568,21055 -93581,Cc1ccc(Cn2cc(SCC(N)=O)c3ccccc32)cc1,0,0.3726773,6288 -93614,COc1cccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.59672207,2041 -93678,CC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.1984354,14097 -93695,COC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.16793956,16179 -93704,CSc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)CC(=O)N2,0,0.40929714,5317 -93709,CC1(C)CN(c2ccc(Br)cc2Br)C1=O,0,0.31820965,7952 -93738,C/[N+]([O-])=C\C1C(=O)CC(C)(C)CC1=O,0,0.22817223,12218 -93739,CSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.3612965,6598 -93762,O=C(NNc1ccccn1)c1ccccc1CC[N+](=O)[O-],0,0.1744582,15735 -93806,CN1C(=O)CC(C(=O)Nc2ccccc2F)SC1=Nc1ccc2c(c1)OCO2,0,0.16326377,16518 -93828,CCOC(=O)c1c(OCCO)nn(-c2ccccc2)c1N,0,0.22820333,12216 -93829,COc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.10410823,20748 -93845,O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1,0,0.49722493,3533 -93863,CCOC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C,0,0.5755759,2306 -93871,Cc1[nH]ccc(=O)c1OCc1c(F)cccc1Cl,0,0.46079808,4188 -93877,CCOC(=O)c1cnc2nc(SC)nn2c1N,0,0.16844562,16141 -93879,Cc1cccc(-n2cc(C(=O)O)c(=O)cc2C)c1,0,0.0813551,22136 -93891,Cc1ccc(-c2cc(C(=O)O)n[nH]2)s1,0,0.064187385,22867 -93894,COc1cnc(-c2ccccc2)[nH]c1=O,0,0.26753113,10062 -93897,COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1OC,0,0.24585108,11188 -93902,O=S(=O)(NCc1ccccc1)NCc1ccccc1F,0,0.31839994,7944 -93922,O=c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(Cl)[nH]1,0,0.62526053,1719 -93928,COc1ccc(S(=O)(=O)NN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.56613034,2448 -93954,CN(NC(=O)/C=C/C(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.31213224,8176 -93957,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.13441354,18639 -93962,COC(=O)c1cc(C#N)c(=O)[nH]c1C,0,0.21568222,12992 -93968,Cc1cc(C)cc(-n2cc(C(=O)O)c(=O)cc2C)c1,0,0.10048475,20980 -93976,COc1ccc2cc(CO)c(Cl)nc2c1,0,0.42572302,4965 -94007,CC(C)Cc1oc(C(=O)O)cc1CN1CCOCC1,0,0.06666454,22763 -94018,N#CC/C(N)=N/NC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.23169264,11997 -94052,O=C(Nc1ccc(F)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.42937097,4879 -94063,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.11963755,19698 -94067,CCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21,0,0.29735813,8768 -94072,COc1ccc(CCn2cc(C#N)c(=O)[nH]c2=O)cc1OC,0,0.21637025,12954 -94092,N#CCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.48284733,3775 -94093,C/[N+]([O-])=C\C1C(=O)CCCC1=O,0,0.3526217,6864 -94144,CCCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21,0,0.10780315,20530 -94153,N#Cc1c(-c2ccc(F)cc2)ccnc1N1CCOCC1,0,0.3798343,6100 -94157,CCCC(=O)OC1CCS(=O)(=O)c2sccc21,0,0.1938717,14412 -94160,O=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1,0,0.26706937,10083 -94170,Cc1nn(C)c(Cl)c1C(=O)NC(C(=O)O)c1ccccc1,0,0.21382082,13115 -94171,CCOC(=O)c1cnc2c(cnn2C)c1OC(CCN)C(F)(F)F,0,0.27757126,9607 -94229,Cc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.49119544,3633 -94279,CN(C)CC(=O)Nc1ccc2cn[nH]c2c1,0,0.110118605,20371 -94297,CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccccc12,0,0.49607813,3553 -94298,COc1ccccc1NC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,0,0.25490168,10728 -94300,COc1ccccc1/C=N/OC(=O)c1ccc(C)cc1,0,0.50585055,3365 -94311,O=C(Nc1nnc(-c2ccccc2F)s1)c1cccnc1,0,0.28257248,9388 -94328,CN(C)/C=C/C(=O)c1sccc1Br,0,0.68603194,1121 -94333,Cc1[nH]n(-c2ccccc2)c(=O)c1CCO,0,0.1661743,16300 -94364,COC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C,0,0.22130157,12642 -94394,CCOC(=O)CSc1n[nH]c(NC(C)=O)n1,0,0.10174284,20894 -94437,COC(=O)Cc1c(O)ccn(CCc2c[nH]c3ccc(OC)cc23)c1=O,0,0.23753217,11652 -94460,FCCCOc1ccc(-c2ccnc3ncnn23)cc1,0,0.21581033,12978 -94470,COc1ccc(CNc2ncnc3cc(OC)c(OC)cc23)cc1OC,0,0.46689618,4083 -94471,COc1cc(C=O)ccc1Oc1cnccn1,0,0.4503701,4418 -94475,Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1,0,0.50397456,3401 -94488,CSc1c(C#N)sc(=S)n1-c1ccc(C)cc1,0,0.4111515,5281 -94498,O=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1Cl,0,0.34329987,7122 -94508,Cc1cc(N2CCOCC2)n2cc(-c3ccc(F)cc3)nc2n1,0,0.23424804,11835 -94545,CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.32666552,7660 -94567,COC(=O)Cc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O,0,0.17408177,15770 -94573,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.44700897,4495 -94584,COc1ccc2c(c1)CCc1cnc(N)nc1-2,0,0.5358062,2925 -94604,CSc1nnc(N)n1C(=O)Nc1ccc(Cl)cc1,0,0.16911316,16099 -94616,Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.25853303,10559 -94661,O=S(=O)(N/N=C/c1ccc(F)cc1)c1ccccc1,0,0.29294613,8953 -94665,Cc1nonc1NC(=O)CSc1nc2ccccc2cc1C#N,0,0.70997727,927 -94708,CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.5022327,3432 -94716,CCOC(=O)CN/C=C(\C#N)c1ccc(F)cc1,0,0.3337972,7416 -94717,COCc1cc(C)n(CC(=O)Nc2cccc(C)c2)c(=O)c1C#N,0,0.26495662,10203 -94721,CNC(=S)Nc1ccc2nc(C)oc2c1,0,0.34876746,6969 -94723,Cc1cc(-c2sccc2Br)nc(-n2cccc2)n1,0,0.51938766,3166 -94724,C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.21644871,12950 -94726,CCN(CC)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1,0,0.20522211,13658 -94735,CC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccccn2)nn1,0,0.09135645,21547 -94763,COC(=O)C1CC(O)CN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.19789761,14131 -94768,Cc1ccc2nc(C)cc(Cl)c2c1,0,0.4752882,3919 -94798,CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1,0,0.2550264,10722 -94815,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)on1,0,0.39540496,5702 -94862,c1csc(CN2CCNCC2)c1,0,0.21185628,13243 -94866,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)OC,0,0.1815191,15232 -94870,CCOC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.2218362,12608 -94880,Cc1cc(C)n(-c2ncc(C#N)cn2)n1,0,0.109764166,20394 -94888,COc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1,0,0.6779064,1193 -94894,CO/N=C\CC(=O)Nc1ccc(Cl)cc1Cl,1,0.32950503,7561 -94906,Cc1cc2c(o1)CC(C)(C)CC2=O,0,0.17088366,15968 -94922,C=CCN(CC=C)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1,0,0.45411414,4322 -94928,CNC(=O)CS(=O)(=O)CC(=O)Nc1cc(OC(C)C)c(Cl)cc1Cl,0,0.17166124,15914 -94929,CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.25325155,10801 -94949,CCOc1ccc(N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1,0,0.647165,1497 -94955,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.14473143,17872 -94958,COc1ccnc(Oc2ccc(F)cc2)c1C#N,0,0.4843399,3748 -94960,COc1ccnc(Oc2cc(Cl)cc(Cl)c2)c1C#N,0,0.72881293,802 -94965,CNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.24958414,11000 -94993,CC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1,0,0.21194187,13236 -95017,Cc1ccc(C(=O)/C=C/N(C)C)o1,0,0.63349646,1634 -95030,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24859713,11053 -95035,CCC(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.20515165,13662 -95059,c1ccc(CCNc2ncnc3ccccc23)cc1,0,0.41613263,5170 -95071,O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.32803458,7615 -95073,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1ccc(Cl)cc1Cl,0,0.2968481,8791 -95083,C=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21,0,0.3116039,8203 -95092,COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3Cl)c2=O)cc1OC,0,0.6995026,1002 -95099,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C,0,0.34846443,6979 -95108,O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1,0,0.116808996,19901 -95152,Cc1ccccc1C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1,0,0.4378636,4696 -95154,CCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.16003078,16742 -95168,COc1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.39305493,5756 -95171,COc1cnc(SC(C)C)[nH]c1=O,0,0.23822623,11607 -95181,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O,0,0.30925494,8293 -95209,Cc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)cc1,0,0.19074096,14631 -95210,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.2586697,10551 -95219,NC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.14225543,18070 -95220,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccs1,0,0.101136886,20936 -95225,O=c1[nH]ncn1-c1ccccc1,0,0.14177132,18107 -95228,Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.39955086,5572 -95271,COc1ccccc1CNc1ncnc2cc(Cl)ccc12,0,0.6704643,1253 -95288,CCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1,0,0.55821496,2575 -95289,CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1,1,0.45765793,4253 -95293,O/N=C\c1ccccc1Oc1ccc(F)cc1,0,0.5896808,2146 -95301,CC(Cl)C(=O)NN=C(c1ccccc1)c1ccccc1,0,0.2978033,8757 -95312,CC(=O)Cn1ncc(Br)c(Br)c1=O,1,0.5864999,2194 -95314,Cc1cc(C(F)(F)Cl)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.4419482,4606 -95329,Cc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1,0,0.42181653,5050 -95333,CN(C)S(=O)(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1F,0,0.30617574,8393 -95343,COC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N,0,0.3103667,8252 -95345,Cc1cc(C)n(/C(=C/N(C)C)C(=O)c2ccccc2)n1,0,0.41058734,5292 -95354,Cc1ccc(Cn2ccc(C3CC3)n2)cc1,0,0.20692192,13545 -95366,COC(=O)c1ccc(N)nc1,0,0.18632463,14913 -95371,Cn1cccc1/C=N/NC(N)=S,0,0.17890455,15415 -95381,CC(=O)C1=C(C)NC(=O)CC1c1ccc(F)cc1,0,0.21691753,12920 -95439,Brc1ccccc1-c1cnco1,0,0.30515644,8438 -95457,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)c1cccc(F)c1,0,0.09999255,21007 -95484,Cc1nc2ncnn2c(C)c1Cc1cccc(F)c1,0,0.28257945,9387 -95491,CCOC(=O)CSc1n[nH]c(NS(=O)(=O)c2ccccc2C(F)(F)F)n1,0,0.12524636,19280 -95521,CNC(=O)c1csc(-c2cccs2)n1,0,0.290479,9084 -95523,CCOC(=O)C(C)Oc1c(C(=O)OC)sc2ncccc12,0,0.2969402,8790 -95539,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1,0,0.50283366,3420 -95553,CCOC(=O)COc1c(C(=O)OC)sc2ncccc12,0,0.21569575,12990 -95585,O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)nc1,0,0.25424552,10750 -95627,O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1,0,0.41844192,5119 -95633,Cc1ccc(-c2nc3ccc(Cl)cc3n2OC(C)C(=O)O)cc1,0,0.50675833,3350 -95640,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccn2)c1,0,0.08258687,22067 -95642,Cc1ccc(NC(=O)N2CCSc3ccccc32)cc1,0,0.32807735,7614 -95691,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(O)cc3)C1(O)CCC2C1=CC(=O)OC1,0,0.72702515,813 -95707,CNC(=S)N(C)[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO,0,0.38975567,5831 -95728,COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1,0,0.2576674,10607 -95729,CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(CC)cc23)CC1,0,0.42902565,4891 -95753,CCn1c(C)c(C(C)=O)cc(C#N)c1=O,0,0.19263178,14496 -95775,CCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C,0,0.44202122,4603 -95798,CCOC(=O)c1sc2nccc(OC)c2c1N=CNOC,0,0.4564253,4279 -95819,O=C(CSc1ccccn1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.39066553,5810 -95840,O=C1c2ccccc2C(=O)N1OCc1c(F)cccc1Cl,0,0.4442412,4550 -95851,COc1cccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)c1,0,0.23651996,11709 -95858,C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O,0,0.25365,10776 -95876,CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccc(OC)cc23)C1,0,0.45347366,4337 -95877,CN(C)/C=N/C(=S)Nc1cc(Cl)cc(Cl)c1,0,0.31983572,7895 -95886,CCOc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1,0,0.20526916,13656 -95905,CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.3364541,7314 -95926,Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)NC(C)(C)C,0,0.5224877,3112 -95934,COc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.5082895,3334 -95935,COCCOc1cc(-n2cccc2)c(Cl)cc1Cl,0,0.42239484,5043 -95940,COCCOc1cc(NC(=O)c2cccc(OC)c2)c(Cl)cc1Cl,0,0.55685854,2597 -95941,Cc1cccc(N=Cc2c(O)cc(C)oc2=O)c1,0,0.53929394,2862 -95947,CCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2,0,0.39213037,5775 -95948,O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,1,0.35356995,6835 -95978,O=c1[nH]cc(N(CCO)CCO)c(=O)[nH]1,0,0.1511343,17408 -95988,Cc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.18512084,14976 -95995,O=C(O)c1cnc(-c2ccccc2)nc1C(F)(F)F,0,0.10885826,20446 -95998,CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.10404029,20754 -96004,O=C(C1CCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.07819108,22286 -96018,O=C(O)CC(NC(=O)C(F)(F)F)c1ccc2c(c1)OCO2,0,0.09924848,21057 -96036,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC(C(=O)O)O2,0,0.21703967,12910 -96055,C=CCSc1nnc(COc2ccc(=O)n(-c3ccccc3)n2)n1CC,0,0.17449716,15732 -96079,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,0,0.29370236,8922 -96090,COc1ccc(Sc2ncnc3onc(C)c23)cc1,0,0.68640983,1115 -96092,COCc1cc(=O)[nH]c(-c2ccccc2)n1,0,0.22297734,12534 -96125,COc1ccc(N=Cc2c(O)cc(C)oc2=O)cc1,0,0.47192615,3978 -96129,Cc1onc(-c2c(F)cccc2Cl)c1C(N)=S,0,0.29620406,8822 -96131,CCCCNc1nc(C)c(C(C)=O)cc1C#N,0,0.28306562,9363 -96149,NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1,0,0.18430343,15024 -96166,O=C1CSCN1c1ccc(Cl)cc1,0,0.25239834,10845 -96176,CSc1ncc(-c2ccccc2)cn1,0,0.24825016,11073 -96190,COC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.16890727,16110 -96209,COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.20311628,13772 -96240,CN(C)/C=C(\C=O)c1cccc(Cl)c1,0,0.4651994,4121 -96248,COC(=O)c1ccncc1C(=O)Nc1ccc(OC)cc1,0,0.20352949,13752 -96286,O=C(O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.31375098,8116 -96302,CC1NC(=O)N(C)[C@@H]2NC(=O)N(C)C(c3ccc([N+](=O)[O-])cc3)[C@@H]12,0,0.27966848,9515 -96320,O=S1(=O)CCN(CCc2c[nH]c3ccccc23)CC1,0,0.15588455,17066 -96322,CCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.3578183,6710 -96345,Cc1cc(O)c(/C=N/Nc2ccc(F)cc2)c(=O)o1,0,0.64446205,1523 -96353,Cc1ccc2nc(-c3cccs3)oc(=O)c2c1,0,0.50173235,3441 -96366,Cc1ccccc1C(=O)OCc1cnc(Cl)s1,0,0.3025743,8554 -96374,CN1CCN(c2ccccc2NC(=O)c2c(F)cccc2F)CC1,0,0.21599874,12971 -96391,CC(C)(CNS(C)(=O)=O)SCc1ccc(Cl)cc1,0,0.27058586,9913 -96392,COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1,0,0.7420444,730 -96395,CCOC(=O)c1sc2nc(C)c([N+](=O)[O-])c(COC)c2c1N,0,0.7357956,759 -96413,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1,0,0.29209763,9004 -96432,O=C(O)CSC(C(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.31201476,8183 -96449,CSc1nnc(-c2ccccc2SC)o1,0,0.19680718,14209 -96451,CCCCCCCCc1c(O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O,0,0.14163935,18117 -96468,COc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2Cl)cc1,0,0.5962186,2044 -96470,Cc1cccc(Cn2c(C)nc3c(N)c(C)c(C)cc32)c1,0,0.73863006,750 -96478,CC(C)(C)c1ccc(OCc2cnc(Cl)s2)cc1,0,0.6724963,1236 -96484,O=C(O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.10823363,20493 -96490,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2C)c(Cl)n1,0,0.57499,2315 -96500,COc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(OC)c1,0,0.6400304,1557 -96517,O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21,0,0.63729113,1587 -96532,CN(C)/C=C/C(=O)c1cccc([N+](=O)[O-])c1,0,0.62054276,1773 -96576,CCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1,0,0.6027351,1966 -96581,COc1cccc(Nc2nc3ccccc3c(=O)[nH]2)c1,0,0.574964,2317 -96587,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1,0,0.62435836,1735 -96621,CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.19501527,14323 -96660,Cc1nnsc1C(=O)N/N=C/c1c(F)cccc1Cl,0,0.39955503,5571 -96712,CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C,1,0.37699685,6172 -96739,COC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1,0,0.15678973,16989 -96745,CCOC(=O)C1(C)Oc2ccc(S(=O)(=O)CC)cc2NC1=O,0,0.08236767,22083 -96775,Clc1ncccc1-c1nc2ccccc2s1,0,0.54301125,2800 -96776,CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N,0,0.56462044,2473 -96783,COc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.3056035,8412 -96785,COc1ccc(-c2cnn3ccc(-c4ccccc4O)nc23)cc1OC,0,0.81275016,340 -96813,Cc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1,0,0.6555795,1393 -96835,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.47025046,4016 -96909,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1O,0,0.27433556,9758 -96919,Cc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1,0,0.28709975,9205 -96922,COCCn1c(SCC(=O)NNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc2c1=O,0,0.10906603,20434 -96926,COc1ccc(C(=O)NNC(=O)c2cc3cccc(OC)c3oc2=O)cc1,0,0.26344928,10277 -96954,O=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.4053058,5418 -96963,NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.6235956,1744 -97008,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cnc2ccccc21,0,0.30377367,8490 -97012,CSc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,1,0.5029345,3418 -97020,COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.5930471,2100 -97022,COC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1408963,18178 -97047,Cc1cc(NC(=O)CSc2ccccn2)no1,0,0.14794762,17638 -97065,NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1,0,0.18069942,15295 -97068,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(Cl)cc3)nc2n1,0,0.3393515,7232 -97082,COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.2594909,10509 -97086,Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(Cl)cc2)cc1,0,0.7310121,780 -97097,Cc1c(-c2ccccc2)n[nH]c1C(=O)NN,0,0.29871508,8717 -97105,C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1cccs1,0,0.26438025,10232 -97164,COc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1,0,0.40848535,5344 -97201,COC(=O)c1cc(Br)c(N)cc1OC,0,0.3059086,8404 -97209,CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(OCCCF)cc2)cc1,0,0.6898287,1086 -97214,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1,0,0.2838579,9339 -97225,O=C(O)c1ccc(Cl)c(N2C(=O)Nc3ccccc3N2O)c1,0,0.22515701,12399 -97229,Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3,0,0.101812705,20891 -97241,Cc1cc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.25199324,10862 -97254,C/C=C/C(=O)NCCc1ccc(OC)c(OC)c1,0,0.19172662,14571 -97261,Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1,0,0.24587743,11187 -97282,COC(=O)c1sccc1Oc1c(Cl)cccc1[N+](=O)[O-],0,0.48063603,3820 -97289,COc1ccc2c(c1)C=C(C(=O)OCc1cccnc1)CO2,0,0.3574793,6721 -97290,COC(=O)c1cnc(SCc2ccc(C)cc2)n1C,0,0.21387225,13111 -97302,O=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.13947009,18300 -97303,COC(=O)c1oc2ccccc2c1NC(=O)/C=C/C(=O)O,0,0.46269792,4159 -97307,CC(=O)Nc1cccc(CNCc2cccc(NC(C)=O)c2)c1,0,0.28807896,9165 -97326,Nc1ccc2nc[nH]c2c1,0,0.21629307,12960 -97331,O=C(Cc1ccccc1)c1c[nH]c(C(=O)O)c1,0,0.15038055,17458 -97340,O=C(c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)N1CCOCC1,0,0.13243362,18751 -97344,NNc1nc2ccccc2nc1C(F)(F)F,0,0.47420764,3941 -97385,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccccc1Cl,0,0.099823065,21016 -97396,O=C(NNC(=O)c1cccs1)c1ccccc1,0,0.13735409,18454 -97410,COc1cc(CNC2CCCCC2OC)cc(OC)c1,0,0.20100346,13917 -97411,COc1cc(CN2CCN(Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC,0,0.42167345,5059 -97429,CSc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.39817193,5628 -97462,C=CCNC(=O)c1cc(Cl)cc(Cl)c1,0,0.15860996,16837 -97494,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2cccc(Cl)c2)NC1=O,0,0.14996685,17488 -97515,Cc1ccsc1C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.44910106,4449 -97517,CC(C)(C)n1cc(S(=O)(=O)c2ccccc2)[nH]c1=O,0,0.1865845,14888 -97520,COc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1,0,0.5181261,3187 -97525,COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1N=CN(C)C,0,0.7119548,911 -97552,CNC(=O)Nc1cc(C)nn1C,0,0.16422342,16449 -97559,CCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1,0,0.19388865,14408 -97589,CCc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21,0,0.13554797,18565 -97594,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.30018452,8653 -97598,CC(C)(C)NC(=O)CCSc1nnc(-c2ccco2)o1,0,0.09371849,21416 -97608,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17110899,15952 -97610,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.2745014,9750 -97614,CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.13042527,18891 -97616,COc1ccc(C(=O)n2c(C)c(CCO)c(=O)n2C)cc1,0,0.19522466,14310 -97634,Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/N(C)C,1,0.7254322,825 -97667,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F,0,0.6474039,1490 -97702,Cc1ccc2cn[nH]c2c1N,0,0.25785294,10596 -97716,CC(C)C(=O)NCc1cc(-c2ccccc2)no1,0,0.19749694,14165 -97719,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.3978804,5635 -97757,O=C(O)c1cc2nccc(-c3ccc(F)cc3)n2n1,0,0.054605898,23141 -97763,COc1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.6175187,1802 -97764,Nc1ccc2c(c1)COC2=O,0,0.29527915,8862 -97774,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(=O)(=O)O)cc2)n1,0,0.20086621,13925 -97776,COc1ccc(-c2cnn3ccc(-c4ccc(Cl)cc4)nc23)cc1OC,0,0.82154363,304 -97786,CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)CC1,0,0.14831634,17596 -97824,CC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.4832693,3770 -97837,NC(=S)/N=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.31417224,8101 -97841,Cc1cc(N2CC(C)OC(C)C2)n2cc(-c3ccccc3)nc2n1,0,0.40731007,5371 -97849,COc1ccc(Oc2ccccc2C#N)cc1,0,0.48033285,3824 -97865,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1sccc1-n1cccc1,0,0.35654858,6752 -97867,COc1cc(N)c(Br)cc1C(=O)O,0,0.16538776,16354 -97901,CN(C)/C=N/c1nccc(-c2cccs2)n1,0,0.3327088,7460 -97906,COC(=O)CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.57446486,2323 -97910,OC1/C(=C/c2ccc(C(F)(F)F)cc2)N2CCC1CC2,0,0.30445793,8460 -97921,COC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1,0,0.29083356,9068 -97939,Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.34168234,7164 -97950,O=C(Nc1ncn[nH]1)c1ccc(Cl)cc1Cl,0,0.1689034,16111 -97988,CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1,0,0.5514115,2661 -97997,COCCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1,0,0.24923387,11026 -98044,Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N,1,0.4637746,4144 -98051,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1,0,0.33975965,7222 -98066,O=C(Nc1ccccc1F)NC1CC1,0,0.13633674,18516 -98089,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1,0,0.39474764,5716 -98136,O=C1CC(c2cccc(Br)c2)C2=C(COC2=O)N1,0,0.44370234,4565 -98139,COC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl,0,0.23751436,11654 -98144,Cn1nc(-c2ccccc2)c(CO)c1Oc1ccc(F)cc1,1,0.66124165,1342 -98146,CO/N=C/C(C#N)=C/c1ccc(OC)cc1,0,0.6679597,1268 -98202,COc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.17229779,15884 -98206,Cn1[nH]c(C(F)(F)F)c(C=Nc2ccc(Cl)cc2)c1=O,0,0.39881036,5602 -98209,CCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C,0,0.16711159,16239 -98231,Cc1c([N+](=O)[O-])nnn1-c1cc(Cl)cc(Cl)c1,0,0.4677667,4066 -98251,O=C(/C=C/N1CCc2ccccc21)C(F)(F)Cl,0,0.31150582,8208 -98263,CN(C)CCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1,1,0.28141,9435 -98272,Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,0,0.30950233,8287 -98277,O=C1Nc2ccccc2C1(O)c1ccccc1,0,0.37766808,6158 -98286,O=C(N/N=C/c1ccc(OCCCF)cc1)c1ccc(C(F)(F)F)cc1,0,0.6257411,1710 -98296,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F,0,0.7307251,786 -98307,N/C(=N\OC(=O)CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.1502561,17467 -98350,COC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,0,0.6375589,1583 -98377,Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)C(C(C)C)O2,0,0.17400594,15777 -98392,Oc1c(Br)cc(Br)cc1C=Nc1ccc2[nH]ncc2c1,0,0.838171,248 -98421,C=CCc1cccc2cc(C(=O)Nc3cccc(C(=O)O)c3)c(=O)oc12,0,0.34929612,6950 -98429,CC(=O)c1c(C(=O)O)c2ccccc2[nH]c1=O,0,0.07964234,22220 -98446,Nc1ncnc2nc(SCCC(=O)O)[nH]c12,0,0.17582777,15641 -98455,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1cccs1,0,0.42548022,4969 -98524,CCc1nnc(NC(=O)C(CC)CC)s1,0,0.12802845,19078 -98557,CCOC(=O)CNC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C,0,0.57299453,2348 -98584,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cccc(F)c3)c2N)cc1OC,0,0.18544239,14958 -98589,O=C(Nc1c(F)cc(F)cc1Br)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.24531606,11225 -98595,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCNC(C)=O)c(=O)[nH]c2c1,0,0.12068353,19629 -98618,CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.18074,15293 -98630,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1Cl,0,0.3099429,8272 -98638,CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)cc1,1,0.5911395,2128 -98647,CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1,0,0.2595402,10505 -98684,Nc1cc(=O)nc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1,0,0.35557783,6776 -98687,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cnc[nH]1,0,0.105246656,20686 -98696,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1,0,0.09623532,21249 -98708,COc1cc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)ccc1OC(C)=O,0,0.61435306,1833 -98720,COC(CNC(=O)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1)OC,0,0.2663293,10123 -98730,O=C(O)C1Sc2[nH]c(=O)sc2C2c3ccc(O)cc3OC(=O)C12,0,0.3457429,7047 -98734,CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.48633298,3719 -98735,COc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1,0,0.38882568,5860 -98775,CCCCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.21723415,12894 -98777,COc1cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(S(=O)(=O)NC(C)C)cc23)cc(OC)c1OC,0,0.46390513,4141 -98802,COc1cccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.14548516,17823 -98807,CC(C)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.47073078,4002 -98815,Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)o1,1,0.79777265,409 -98824,CC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.13237566,18755 -98827,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1,0,0.1774829,15514 -98859,O=Cc1cc(N=Nc2cccc(C(=O)O)c2)ccc1O,0,0.554901,2622 -98879,Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.16377486,16479 -98884,CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,0,0.78962636,447 -98892,NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.3825574,6020 -98901,CCCCN(CC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.10321965,20796 -98905,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1C,0,0.60586315,1925 -98933,O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1ccccc1Br,0,0.19757688,14154 -98948,COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1,0,0.5674802,2428 -98957,O=C(NCCNC(=O)c1ccccc1)c1ccccc1,0,0.20050743,13938 -98960,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccccc1Br,0,0.44264558,4594 -99048,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)O,0,0.1507008,17437 -99053,Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1C,0,0.35302928,6853 -99088,O=C(CC(NCc1ccccn1)C(=O)O)Nc1ccccc1Cl,0,0.0918673,21519 -99091,Cc1ccc(Cl)cc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.24744555,11114 -99105,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1OCC,0,0.27822348,9583 -99110,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4c[nH]c(=O)[nH]c4=O)cc3C2=O)c1,0,0.35691607,6741 -99118,O=[N+]([O-])c1ccc(O)c2cccnc12,0,0.56075394,2532 -99129,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1c(F)c(F)c(F)c(F)c1F,0,0.4398068,4651 -99142,COc1ccc(N2C(=O)C3C(c4ccc(OC)cc4O)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1,0,0.35378832,6829 -99151,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.28543764,9274 -99153,COc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O,0,0.22502472,12408 -99170,C=CCc1cccc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O,0,0.44966084,4435 -99184,C=CCNS(=O)(=O)c1cc(S(=O)(=O)NCC=C)c(OC)cc1OC,0,0.49121785,3632 -99225,Cc1ccc(CNC(=O)C(C)C2Sc3ccccc3NC2=O)cc1,0,0.23236829,11950 -99244,O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.59859854,2019 -99245,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(O)cc1,1,0.91540515,43 -99257,O=c1cc(O)c2sc(Nc3ccc(F)c(Cl)c3)nc2[nH]1,0,0.8177469,323 -99272,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.46813205,4055 -99296,N/C(=N\N=C\c1cccc(O)c1)c1nonc1N,0,0.38900167,5854 -99319,O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1,0,0.3004534,8642 -99324,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21,0,0.50119007,3456 -99327,C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1,0,0.4026098,5497 -99352,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C(=O)c1c(O)[nH]c2ccccc12,0,0.4828397,3776 -99360,CCOc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.18933453,14704 -99364,Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.26848072,10007 -99376,NC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.17001553,16040 -99388,COc1ccc(OC)c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.10250001,20842 -99416,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.031279925,23412 -99458,C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccs1,0,0.42716298,4932 -99462,CC(C)NC(=O)CCCn1cc([N+](=O)[O-])cn1,0,0.15215304,17330 -99493,NC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.25845045,10566 -99510,C/C(=C\COc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O,0,0.4123835,5252 -99526,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0,0.40959245,5312 -99536,CC1(C)CCc2c([nH]c3ccccc3c2=O)O1,0,0.23664123,11704 -99537,O=c1c(-c2ccccc2)coc2cc(O)ccc12,0,0.5742279,2326 -99539,COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O,0,0.6835279,1137 -99551,CN1CCc2c([nH]c3ccccc23)C1,0,0.27815413,9584 -99552,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.3547152,6802 -99557,N#CC(c1ccc(O)cc1)N1CCCCC1,0,0.33284155,7456 -99568,C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,0,0.3051767,8437 -99589,CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1,0,0.11110906,20314 -99592,CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1,0,0.11759915,19843 -99606,Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1,0,0.38571724,5939 -99613,COc1ccc2c3c([nH]c2c1)C(C)NCC3,0,0.45264933,4356 -99642,O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21,0,0.75799966,623 -99647,Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O,0,0.15724534,16957 -99660,COc1ccc2c(c1)oc(=O)c1ccccc12,0,0.5104232,3303 -99692,O=C(Nc1ncc(Cc2ccccc2)s1)C1=NCCN1,0,0.28086022,9461 -99695,O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1Br,0,0.3578204,6709 -99701,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1OC,0,0.030989874,23414 -99710,Cn1c(NNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.20641297,13577 -99726,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NC(C)C)S2)cc1,0,0.3958368,5689 -99728,Cc1cc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.28292483,9370 -99752,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.5803004,2250 -99786,C[C@@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.22431093,12448 -99806,CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1C,0,0.4963233,3548 -99829,NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1,0,0.22853854,12195 -99831,NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(=O)cc1O,0,0.54208773,2816 -99835,Cn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.5415532,2827 -99842,Nc1nc2ncc(-c3ccsc3)c(N)n2n1,0,0.33462033,7390 -99871,Cc1cc(-c2ccccc2)[nH]c(=O)c1C#N,0,0.51051545,3300 -99885,O=C(CC1Sc2ccccc2NC1=O)NCc1ccc(Cl)cc1,0,0.2918842,9018 -99906,CCOC(=O)CNc1nc(Cl)c(C#N)s1,0,0.30865696,8314 -99924,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,0,0.16375084,16482 -99947,COc1cccc(CNC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.21616119,12964 -99977,CS(=O)(=O)c1ccc(-c2cn3cc(C(=O)O)ccc3n2)cc1,0,0.15859498,16839 -99979,CSc1nc2ncc(-c3ccsc3)c(N)n2n1,0,0.29150078,9044 -100004,CSc1ccc(NC(N)=S)cc1,0,0.23459136,11818 -100011,COc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1,0,0.2598009,10485 -100041,CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.2590722,10533 -100084,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.22722143,12269 -100107,O=C(O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.3643438,6523 -100114,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.10925785,20419 -100133,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.37026513,6350 -100161,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)c2ccccc21,0,0.0897139,21649 -100167,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.09409296,21397 -100170,CC(C)CCNC(=O)CSc1nc2ccccc2s1,0,0.21791488,12851 -100198,CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,0,0.29401422,8915 -100202,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.07719805,22340 -100225,C[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.0981763,21112 -100238,O=C(O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.19866884,14079 -100246,CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-],1,0.5489273,2700 -100254,CC(C)C(=O)OCC(=O)NCc1ccccc1Cl,0,0.11837141,19786 -100273,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.3041232,8477 -100286,Cc1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1,0,0.14624809,17768 -100290,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.3675487,6433 -100296,Cc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.2887086,9136 -100324,O=C(O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.1421264,18081 -100352,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1OCC#N,0,0.21906063,12787 -100364,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NCCCOC,0,0.22021861,12709 -100415,COCCNC(=O)/C(C#N)=C/c1nc(N(C)C)n(-c2ccc(F)cc2)c1Cl,0,0.67138135,1243 -100416,O=C(COC(=O)c1ccccc1F)Nc1cccnc1Cl,0,0.15917517,16796 -100423,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.10752613,20554 -100444,Cc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)c(C)c1C,0,0.26076025,10439 -100456,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C)[C@H]1CCCO,0,0.07819246,22285 -100493,c1ccc(CCNc2ncnc3sccc23)nc1,0,0.21119148,13283 -100512,Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,0,0.09424938,21384 -100543,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)nc3)sc2c1,0,0.66270936,1327 -100544,CC(C)(C)NC(=O)NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.29277152,8960 -100548,CNC(=O)COC(=O)c1cc2c(s1)CCCC2,0,0.18249473,15163 -100554,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2Br)cc1,0,0.2747455,9741 -100584,CCOc1ccc(N)cc1OC,0,0.27951124,9521 -100585,CCOc1ccccc1N1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.130352,18898 -100604,CCOc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nnc2-c2cccnc2)cc1,0,0.09938947,21047 -100662,CC1CCCCN1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.20031762,13959 -100683,Cc1ccccc1-n1nc(C)c(N=O)c1N,0,0.2465196,11152 -100703,CCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1,0,0.26719177,10079 -100710,Cc1ccc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)o1,0,0.1231297,19431 -100720,Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O,0,0.1701428,16031 -100740,O=C(COc1ccccc1F)NCc1nc2ccccc2[nH]1,0,0.2970408,8788 -100755,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,0,0.21102941,13295 -100756,C/C(=N\NC(=O)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.23208468,11967 -100759,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1,0,0.09970271,21023 -100761,CCS(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3)nc2c1,0,0.39451504,5725 -100774,CC(=O)c1ccc(N2CCN(Cc3cc(=O)n4c(-c5ccccc5)csc4n3)CC2)cc1,0,0.3724279,6295 -100779,CC(OC(=O)c1ccncc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.108567186,20465 -100788,Cn1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.080336384,22185 -100797,Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,0,0.12832038,19052 -100803,CCCC(C)C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1,0,0.07861511,22265 -100807,Cc1ccccc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.11312908,20169 -100840,COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.19329208,14447 -100856,COc1cccc(OC)c1C(=O)OCC(=O)/C(C#N)=C(\C)N,0,0.20779447,13489 -100870,CC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.2331912,11893 -100875,COc1ccccc1CNC(=O)COC(=O)Cn1cnc2ccccc21,1,0.0706582,22619 -100882,CNC(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.1727037,15861 -100889,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1,0,0.30329138,8512 -100891,COc1cc(OC)c(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1OC,0,0.27631328,9670 -100895,COc1ccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccccc3)CC2)cc1,0,0.4411027,4631 -100914,Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1,0,0.33064938,7536 -100936,O=C(NCCO)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.3954427,5699 -100939,CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1cccc(OC)c1,0,0.11199816,20244 -100941,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)o1,0,0.2309795,12045 -100951,COc1ccc(C(=O)CNc2ccccc2C#N)cc1,0,0.47057942,4007 -100955,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CC1,0,0.06600992,22793 -100958,Cc1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1,0,0.37265196,6289 -100964,CCNC(=O)NC(=O)C(C)OC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.15198378,17348 -100970,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Br,0,0.52681565,3044 -101004,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.29073268,9072 -101012,C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1,0,0.12113466,19581 -101046,CCC(C)/C(C)=N/NC(=O)CSc1nc2ccccc2[nH]1,0,0.19109993,14615 -101049,O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2N1,0,0.09994988,21010 -101058,CCCC(=O)OCC(=O)NC1CCCc2ccccc21,0,0.08035743,22184 -101063,CCOc1ncccc1C(=O)Nc1cccc(Cl)c1Cl,0,0.40110978,5528 -101116,COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.26599532,10140 -101122,CCc1ccc(NC(=S)Nn2cnnc2)cc1,0,0.20644987,13575 -101127,Cc1ccc(/C=C(\C#N)C(=O)NC(C)C)o1,0,0.5672582,2432 -101139,COc1ccc2c(CC(=O)Nc3ncc(C)s3)coc2c1,0,0.5180792,3189 -101158,CC/C(=N\NC(=S)NC(C)C)c1ccc(OC)c(OC)c1,0,0.14710823,17699 -101184,C/C(=N\Nc1cccc(Cl)c1)c1ccncc1,0,0.28803387,9166 -101189,CC(OC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.21638742,12953 -101208,C=CCn1c(C)cc(C2=NNC(=Nc3ccc(C)cc3)SC2)c1C,0,0.7669156,572 -101209,COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCCN1CCOCC1,0,0.36930624,6378 -101226,COC(=O)c1ccc(COn2nnc3ccccc32)cc1,0,0.2527959,10826 -101261,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2N)c([N+](=O)[O-])cc1C,0,0.116906,19888 -101263,COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3cccc[n+]3[O-])c2C)cc1,1,0.53910345,2867 -101267,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.18592587,14935 -101273,COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1OC,0,0.19228494,14521 -101283,Cc1cc(C)nc(NC(=O)c2cc(Br)ccc2Cl)n1,0,0.3688175,6394 -101308,Cc1ccc(CN(C)CC(=O)Nc2cccc([N+](=O)[O-])c2)o1,0,0.12109599,19589 -101316,O=c1c2c3c(sc2ncn1/N=C/c1cccnc1)CCCC3,0,0.5737823,2334 -101333,COc1cc(CCC(=O)OCC(N)=O)cc(OC)c1OC,0,0.075845525,22402 -101334,CCOc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1OCC,0,0.03697348,23389 -101342,CCOCCCNC(=O)/C(C#N)=C/c1ccccc1F,0,0.63483846,1620 -101364,NP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl,1,0.47073743,4001 -101382,CCC(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.08025041,22191 -101388,CCC/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1,0,0.24050124,11478 -101394,CN(C)CCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.6476199,1486 -101416,CC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)C1CCS(=O)(=O)C1,0,0.15545614,17091 -101423,Cc1occc1C(=O)NNC(=O)C1CCCC1,0,0.056799542,23084 -101429,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.2459393,11184 -101430,CCOc1ccccc1OCCCC(=O)Nc1nc2ccccc2[nH]1,0,0.50225013,3431 -101431,C#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,0,0.40408644,5454 -101462,Cc1ccc(-c2nc3cc(Br)cnc3nc2-c2ccc(C)cc2)cc1,0,0.86312133,150 -101482,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(CC(C)C)NC(N)=O,1,0.091944896,21512 -101497,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2ccc3ccccc3c12,0,0.18417795,15029 -101498,O=C(CN1C(=O)C2CCCCC2C1=O)OCc1nnc(-c2ccccc2)o1,0,0.10064678,20970 -101509,CCNC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1,0,0.15135776,17386 -101512,CSc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.12666567,19174 -101541,CCC1CCCCN1C(=O)CSc1nc(C)cc(C)n1,0,0.18400368,15045 -101558,CCOc1ccccc1N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1,0,0.25808388,10578 -101559,CCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.19322614,14453 -101570,O=C(COC(=O)c1ccc(Br)o1)Nc1ncc(Cl)cc1Cl,0,0.19479156,14341 -101588,COc1cc(CC(=O)OCC(=O)NCC(C)C)cc(OC)c1OC,0,0.103639804,20775 -101602,COc1ccc(-c2nc(N)sc2C2(O)C(=O)Nc3c(Br)cc(F)cc32)cc1OC,0,0.6421777,1537 -101603,CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)cc1,0,0.49290788,3605 -101605,COc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.15497264,17119 -101619,Cc1onc(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.3858221,5937 -101624,CN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.19270949,14491 -101637,COc1cc(/C=C/C(=O)OCC(=O)N2CCCCCC2)ccc1OCC#N,0,0.15952334,16771 -101667,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cnccn2)cc1,0,0.085815646,21871 -101694,Fc1cccc(/C=N/Nc2ccc3ccccc3n2)c1,0,0.73888,747 -101720,CCC1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.1991727,14042 -101749,COc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC,1,0.52651805,3049 -101752,N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06733145,22743 -101772,COc1ccc(N2CCN(C(=O)Cc3coc4cc(C)ccc34)CC2)cc1,0,0.5165735,3218 -101778,COc1ccccc1-n1cnnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.08385344,21988 -101812,CC(C)c1ccc(N=C2NN=C(c3cccs3)CS2)cc1,0,0.76584756,576 -101819,COc1ccc2c(C)cc3nncn3c2c1,0,0.28623536,9237 -101824,CC(C)Cn1c2c(c(=O)n(C)c1=O)C(=O)CN2,0,0.17508057,15687 -101852,O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.24053997,11475 -101887,S=C1CSc2ccccc2N1,0,0.26212516,10347 -101892,Cc1nc(-c2ccccc2)sc1C(=O)NN,1,0.51405275,3247 -101900,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2s1,0,0.17017066,16027 -101902,CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)c1ccco1,1,0.5686644,2405 -101905,Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,0,0.22228235,12577 -101927,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.0967643,21208 -101937,COc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1,0,0.296242,8820 -101940,O=C(COC(=O)COc1cccc(F)c1)NCCC1=CCCCC1,0,0.04704058,23292 -101943,CC(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.1088918,20443 -101949,Cc1c(N/C=C(\Cl)C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.42675385,4941 -101950,c1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,0,0.23198277,11976 -101976,CCOC(=O)C(=O)c1c(-c2ccccc2)nc2ccccn12,0,0.3847529,5967 -101978,Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1,0,0.18591098,14937 -102014,COc1ccc(CNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.2925356,8975 -102017,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.13280363,18721 -102019,CCCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O,0,0.13867058,18358 -102059,Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccco2)c1,0,0.13475394,18621 -102081,CCOc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.17048603,15993 -102113,COc1ccc(N2C(=O)C(F)(F)C2c2ccccc2F)cc1,0,0.455341,4298 -102134,CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1N,0,0.12340137,19410 -102153,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(N)=O,0,0.09306289,21450 -102166,COc1ccc(CNC(=O)C(NC(C)=O)C(C)C)cc1OC,0,0.106936,20587 -102179,Cn1c(SCCC#N)nnc1-c1ccccc1F,0,0.10915156,20424 -102187,CC(C)(C)NC(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.12792543,19085 -102214,CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1OCC,0,0.072829135,22531 -102222,CN(C)/N=C/c1ccc(N2CCOCC2)cc1,0,0.17905222,15407 -102225,COC(=O)c1ccccc1NC(=O)CSc1nncn1C,0,0.115172796,20013 -102237,COCCNC(=S)NN=C1CCC(c2ccccc2)CC1,0,0.1812977,15254 -102252,CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.1990748,14047 -102262,O=C(CNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.1367465,18489 -102285,Cn1cnnc1SCC(=O)NCc1ccccc1,0,0.10442513,20727 -102289,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C,0,0.10279597,20825 -102298,Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.07751218,22324 -102308,CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(C)c2ccccc2)nc2ccccc21,0,0.10231717,20855 -102312,Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Nc2ccc(C)cc2)cc1,0,0.6969025,1021 -102321,Cn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-],0,0.6246699,1728 -102341,O=C(COC(=O)CCSc1ccccc1Cl)NCc1ccco1,0,0.091253646,21553 -102352,C/C(=N\NC(=O)C(N)=O)c1ccc2c(c1)OCCO2,0,0.12201242,19526 -102366,N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,1,0.4596761,4214 -102381,NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.1878879,14806 -102394,COc1ccc(-c2cc3ncc(-c4ccccc4)c(N)n3n2)cc1,0,0.76868224,565 -102416,CCC/C=N/NC(=O)C1COc2ccccc2O1,0,0.31140098,8214 -102418,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.3213079,7848 -102427,CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.103647865,20774 -102432,CNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.2224687,12568 -102436,CC(OC(=O)C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.11913343,19737 -102453,C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.26388258,10252 -102454,CN(C)C=Nc1nc2ccccc2nc1N1CCCC1,0,0.65981984,1354 -102461,COc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.22152473,12631 -102473,Nc1nnc(SCC(=O)OCC(=O)c2ccccc2Br)s1,0,0.11519481,20011 -102477,CCc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.111060634,20321 -102487,CCc1ccc(C(N)=S)cc1,0,0.14735715,17681 -102489,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.3130491,8140 -102490,COc1ccc(N2CCN(C(=O)COc3ncnc4ccccc34)CC2)cc1,0,0.24226566,11375 -102492,Cc1ccc(CNC(=O)c2cncc(Br)c2)cc1,0,0.24685393,11139 -102499,CC(C(=O)O/N=C(\N)c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.17111214,15951 -102501,CCc1cc2c(SCC(=O)NC3CCS(=O)(=O)C3)ncnc2s1,0,0.12839277,19043 -102510,CC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1,0,0.16403438,16461 -102529,CC(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.0996213,21031 -102531,O=C(NCCc1c[nH]c2ccccc12)c1cnccn1,0,0.15263104,17293 -102535,COc1ccc(OC)c(C2(O)CSC(=Nc3cccnc3)N2Cc2ccco2)c1,0,0.7190089,866 -102543,Nc1nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n[nH]1,0,0.29221675,8997 -102551,CCC1CCCCN1C(=O)COc1c(Br)cc(Br)c2cccnc12,0,0.47434965,3936 -102579,COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1,0,0.35500434,6794 -102581,Cc1ccc2c(CSc3nnnn3C)cc(=O)oc2c1,0,0.22873008,12177 -102587,CCCCCNCc1ccc(Cl)cc1,0,0.37513217,6215 -102590,COc1ccccc1C(C)NC(=O)CCOc1cccc(C)c1,0,0.21359977,13130 -102593,COCc1c(C(=O)NC2CCCCCC2)oc2ccccc12,0,0.24533339,11222 -102595,COc1ccccc1N1CCN(C(C)C(=O)N2CC(C)OC(C)C2)CC1,0,0.1597692,16756 -102622,FC(F)Oc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1,0,0.5061186,3361 -102625,CCOc1ncccc1C(=O)OCC(=O)c1cc(OC)ccc1OC,0,0.26676077,10098 -102629,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccs1,0,0.1686118,16136 -102642,CN(C)c1ccc(/C=N/NC(=O)COc2ccccc2)cc1,0,0.26491046,10205 -102665,O=C(/C=C/c1cccc(Cl)c1)OCc1cn2cc(Cl)ccc2n1,0,0.34888217,6968 -102691,CCOC(=O)Cc1csc(SCC(=O)Nc2cc(C)ccc2OC)n1,0,0.16912346,16097 -102712,COc1ccc(N2CCN(CC(=O)Nc3ccccc3SC)CC2)cc1,0,0.2397013,11524 -102736,CC(C)c1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.41334435,5229 -102753,Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.1638487,16477 -102761,CSc1ncccc1C(=O)OCc1cccc([N+](=O)[O-])c1,0,0.22406541,12467 -102773,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(N2CCOCC2)cc1,0,0.21541323,13013 -102774,COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.27521703,9715 -102790,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.3672144,6440 -102797,CCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1,0,0.39182177,5783 -102887,Cc1sc2nc(SC3CCOC3=O)n(Cc3ccccc3)c(=O)c2c1C,0,0.49736312,3526 -102899,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F,0,0.080588065,22169 -102903,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cccnc1Cl,0,0.24870345,11049 -102927,COCCNC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1,0,0.10489166,20703 -102949,O=C(COC(=O)c1ccc(Br)o1)NC1CCCCC1,0,0.09094397,21581 -102959,CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1,0,0.32650825,7663 -102966,CN1N=C(C(=O)N=c2sc3ccccc3n2C)CCC1=O,0,0.28799543,9169 -102996,C/C(=N\NC(=S)NC1CCCCC1)c1cccs1,0,0.23773396,11641 -103015,Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1F,0,0.08138299,22134 -103025,COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1,0,0.31179643,8191 -103031,COc1ccccc1C(CNC(=S)NCc1ccccc1)N1CCCC1,0,0.2737699,9784 -103033,CC(C)C(=O)NC(=O)COC(=O)/C=C/c1cccs1,0,0.12283148,19459 -103046,CCSc1nnc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)s1,0,0.08228865,22086 -103052,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Cl,0,0.13867924,18354 -103088,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1F,1,0.7818918,490 -103089,COc1ccccc1NC(=O)Cc1noc(CSc2nnc(C(F)(F)F)n2C)n1,0,0.15882847,16816 -103099,CCc1ccc(OCc2n[nH]c(=S)n2C(C)CCCC(C)C)cc1,1,0.1941418,14392 -103125,CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1,0,0.14891659,17552 -103140,CC(C)OCCCn1c(NN)nc2ccccc2c1=O,0,0.23849778,11594 -103155,CCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.092575885,21474 -103159,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1C,0,0.1501773,17473 -103168,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1,0,0.15592737,17064 -103173,CCOC(=O)c1ccc[n+](CC(=O)Nc2ccccc2OC(F)F)c1,0,0.17437947,15745 -103174,CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.22790042,12229 -103178,CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1,0,0.300555,8638 -103187,CCN(CC(=O)Nc1ccc(OC)cc1)Cc1nnc(-c2ccc(F)cc2)o1,0,0.1765777,15576 -103190,Cc1cccnc1NC1CCCCC1,0,0.19889058,14064 -103191,CCOc1cc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])ccc1OC(C)=O,0,0.22793287,12224 -103202,NC(=O)C(=O)NN=C1C2CC3CC(C2)CC1C3,0,0.19561179,14281 -103213,C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1,0,0.18606168,14932 -103216,CC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1,0,0.19567537,14277 -103241,CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O,0,0.8169378,326 -103268,Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)cccc1[N+](=O)[O-],0,0.10847989,20471 -103271,Cc1ccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1C,0,0.7268881,814 -103303,CCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC(O)CO,0,0.65689725,1383 -103306,CN(C)CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.4003541,5550 -103312,CCN(CC)C(=O)c1nn(-c2ccccc2)c2c1C1CCC2(C)C1(C)C,0,0.22847994,12199 -103324,COc1ccc(/C=N/NC(=O)C[n+]2ccccc2)c(OC)c1,1,0.21089979,13303 -103329,O=C(CNc1ccc(F)cc1)N/N=C1\CCc2ccccc21,0,0.33355963,7424 -103353,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO,0,0.77517825,532 -103362,N#CCCN(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.29628998,8818 -103363,CSc1ncccc1C(=O)OCc1ccccc1Cl,0,0.17651077,15587 -103364,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.11668471,19910 -103382,COc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1,0,0.29943532,8686 -103387,CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.22312996,12525 -103389,CCN1CCN(CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.361203,6602 -103395,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.047558315,23284 -103401,C/C=C/C(=O)OCC(=O)Nc1ccccc1Br,0,0.35541147,6783 -103404,C=C(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1,0,0.18240608,15170 -103412,COc1ccc(NC(=S)NCCCCCC(=O)C[N+](=O)[O-])cc1,0,0.29583964,8835 -103417,O=C(COc1nncc2ccccc12)Nc1ccc(F)c(F)c1,0,0.1988457,14071 -103433,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1,0,0.4408809,4636 -103439,Cn1c(N)c(C(=O)COC(=O)COc2ccccc2C#N)c(=O)n(C)c1=O,0,0.12854473,19035 -103470,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccco1,0,0.11686397,19894 -103479,CN(C)CC(O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.82446593,289 -103528,COc1ccc(CCN(C)C(=O)/C=C/c2c(Cl)nc3ccccn23)cc1OC,0,0.66716117,1278 -103543,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.17439921,15741 -103549,CC1CCCC(C)N1/N=C/c1ccccc1OC(F)F,0,0.20635515,13582 -103559,CC(C)N(CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O)C(C)C,0,0.3127862,8150 -103560,Fc1ccc(/C=N/N2CCOCC2)c(F)c1,0,0.16204275,16600 -103571,O=C(COC(=O)c1ccc(Br)o1)NCCc1ccccc1,0,0.09841868,21093 -103573,C/C(CC(=O)NCc1ccco1)=N\NC(N)=O,0,0.07823787,22281 -103579,COc1ccc(-c2csc(C3=C(O)CN(C(C)C)C3=N)n2)cc1OC,0,0.7704501,555 -103582,O=[N+]([O-])c1ccccc1N/N=C1\CC2CC=CC12,0,0.30437317,8463 -103584,COc1cc(C(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc(OC)c1OC,0,0.14009364,18240 -103586,NC(N)=N/N=C/c1cccc(Cl)c1Cl,0,0.2686377,9997 -103596,Nc1nnc(C(F)(F)F)s1,0,0.26591066,10149 -103598,Cc1c(NC(=O)COC(=O)c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C,0,0.08206136,22102 -103604,c1ccc(Nc2nc3ccccc3s2)cc1,0,0.40641752,5389 -103632,O=C(COC(=O)C1CC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.09057709,21602 -103634,O=C(NCCc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1Cl,0,0.3193289,7915 -103644,CN(C)Cc1nc2ccccc2c(=O)n1CC#N,0,0.2800384,9502 -103649,C=CCSc1nnc(NC(=O)COc2ccccc2)s1,0,0.18823323,14780 -103660,COCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.07487123,22445 -103677,Cc1cc2ccccn2c1C(=O)Nc1cccc(Cl)c1,0,0.44504067,4536 -103706,COC(=O)/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O,0,0.43173653,4831 -103712,Cn1nnnc1SCC(=O)NNC(=O)c1ccc(F)cc1,0,0.06441753,22857 -103716,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1,0,0.07185755,22572 -103717,CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.109286584,20416 -103733,CCCCNC(=S)NNC(=O)c1c(C)nc2ccccn12,0,0.18898582,14733 -103748,COc1ccc(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OC,0,0.06864331,22695 -103758,Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12,0,0.4485727,4463 -103770,Cc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])n1,0,0.12796517,19083 -103780,CC(C)C(NC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.17697884,15547 -103793,O=C(/C=C/c1ccco1)OCn1nnc2ccccc2c1=O,0,0.115906864,19961 -103799,Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21,0,0.44788077,4481 -103840,CCCC(=O)NC(=S)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.24074772,11465 -103893,OCC1CCCCN1C(=S)Nc1cccc(Cl)c1,0,0.27648628,9660 -103902,COc1ccc(C)cc1NC(=O)C(OC(=O)C1CC1)c1ccccc1,0,0.1273462,19122 -103903,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Cl)cc1F,0,0.21719642,12896 -103915,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc21,0,0.22882612,12169 -103941,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(Cl)cc1,0,0.25674438,10640 -103948,CN(C)c1cccc(C(=O)N/N=C/c2ccccc2F)c1,0,0.41525313,5190 -103982,COCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.32976648,7556 -104008,CCCn1nc(C(=O)Nc2nnc(CC)s2)c2ccccc2c1=O,0,0.26195487,10358 -104021,CNc1ccccc1C(C)(C)c1ccn[nH]1,0,0.22502589,12407 -104028,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.50484955,3383 -104037,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.22844529,12201 -104045,CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1,0,0.6179539,1797 -104054,Cc1ccc(-n2cc[nH]c2=S)c(C)c1,0,0.23893276,11567 -104061,Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)c(C)c1,0,0.34657258,7026 -104064,COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1,0,0.31117094,8225 -104070,CCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12,0,0.22827923,12210 -104079,CN(C)C(=O)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.34967726,6936 -104080,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.16096975,16674 -104085,COc1ccc(C)cc1-n1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.55875576,2567 -104086,Cc1nc2ccccc2cc1C(=O)Nc1ccccc1Cl,0,0.5784909,2274 -104103,COc1ccc2c(C)cc(=S)[nH]c2c1,0,0.39918593,5588 -104109,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(N)=O,0,0.16951583,16066 -104133,CC(C)C(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NC(N)=O,0,0.411074,5282 -104134,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.11319319,20164 -104136,NC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1,1,0.43477464,4762 -104140,COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1,0,0.54822606,2715 -104152,COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1,0,0.23498507,11797 -104196,CC1(C)CC(N2CCOCC2)=CC(=[N+]2CCOCC2)C1,0,0.14434636,17901 -104200,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,0,0.20488508,13680 -104210,COC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.17516638,15681 -104217,CSc1ncccc1C(=O)OCC(=O)C(C)(C)C,0,0.15492639,17125 -104251,CC(Sc1nnc2ccccn12)C(N)=O,0,0.060136177,22987 -104257,CC(C)CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.45215103,4373 -104260,CCn1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(=O)c2ccc(C)nc21,0,0.14203909,18088 -104267,CC1CCCN(CC(=O)c2ccc(Cl)c(Cl)c2)C1,0,0.32640937,7665 -104277,CC1Cc2ccccc2N1C1=CC(=O)CC(C)(C)C1,0,0.21252869,13201 -104291,O=C(OCc1cc(Cl)ccc1OC(F)F)c1cncc(Br)c1,0,0.41757402,5141 -104300,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccs2)cc1OC,0,0.2388101,11574 -104308,O=C(Nc1ccccc1)Nc1ccccc1Br,0,0.2595214,10508 -104323,COCCNC(=S)NN=C1CCCCC1,0,0.32773155,7626 -104353,CC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.120262064,19660 -104378,NNC(=O)c1ccccc1-n1cccc1,0,0.24670935,11145 -104386,Clc1ccc2nc(CSCc3ccccc3)cn2c1,0,0.40811118,5352 -104398,CC1CCCCC1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.07739609,22328 -104427,CCOC(=O)C1=C(C)NC(=S)N(C=O)C1c1ccccc1,0,0.37156337,6312 -104433,O=C(CP(=O)(O)CC(=O)c1ccccc1)c1ccccc1,0,0.28676128,9218 -104436,Cc1nccn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.3140557,8105 -104437,Nc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,0,0.1664924,16281 -104440,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.08278501,22050 -104441,CCN(CC)CCn1c(N)cc(=O)[nH]c1=O,0,0.086691074,21816 -104443,Cc1cc(NC(=O)c2ccccc2)n(-c2nc3ccccc3[nH]2)n1,0,0.5782593,2277 -104506,Cc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1,0,0.23881443,11573 -104515,O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc(Br)cc1,0,0.5106885,3298 -104543,CSc1ccccc1NC(=O)CSc1n[nH]c(N)n1,0,0.11221626,20233 -104544,Cc1ccc(C)c(SCC(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.091572165,21533 -104558,C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.16419314,16451 -104586,COC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.09664927,21217 -104595,COc1ccc(C(=O)NCC(=O)N2CCCC(C)C2)cc1OC,0,0.016102104,23428 -104597,On1nnc2cc(C(F)(F)F)ccc21,0,0.21625686,12961 -104646,CC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.22268221,12553 -104650,CCCCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.094421096,21370 -104652,CCn1cc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21,0,0.20937064,13390 -104653,CCOc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.13745518,18446 -104655,CC(CCc1ccccc1)NC(=O)CSc1cccc[n+]1[O-],0,0.18850094,14770 -104733,COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1,0,0.25985157,10482 -104738,COc1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1,0,0.10539027,20679 -104758,O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.15659866,17003 -104791,Cc1cc(C)n2nc(C)c(Br)c2n1,0,0.3184091,7943 -104831,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)CCC#N,0,0.07878516,22255 -104837,CN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1N,0,0.053016525,23176 -104838,CC(OC(=O)c1cccn1C)C(=O)Nc1ccc2c(c1)OCO2,0,0.12073695,19624 -104864,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(F)c2)c(=O)n(C)c1=O,0,0.26219705,10344 -104872,Cc1noc(C)c1COC(=O)COc1ccc(C#N)cc1,0,0.18158506,15227 -104873,O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1cccs1,0,0.35456753,6806 -104874,CC(C)=CC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.3220285,7820 -104880,CCNC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C,0,0.15576746,17071 -104884,CC(C)c1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1,0,0.6113494,1864 -104893,CCOc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.20127457,13903 -104897,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.07273607,22534 -104906,O=C(CSc1nc(O)cc(=O)n1C1CCCC1)Nc1cccc(Cl)c1Cl,0,0.35271144,6862 -104913,CCC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.13188441,18786 -104917,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.24845058,11063 -104937,CCNC(=O)COC(=O)/C=C/c1cccs1,0,0.13909781,18326 -104944,CCn1c(SCC(=O)N2CCCC2)nc2ccccc21,0,0.15099825,17421 -104965,CCN(C(=O)COC(=O)c1c(C)noc1C)C1CCS(=O)(=O)C1,0,0.09628433,21247 -104990,COc1ccccc1OCCC(=O)Nc1nc(C)cs1,0,0.2296723,12117 -105001,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c1C,0,0.19067235,14636 -105010,Cc1ccc(/C=C/C(=O)OCn2nnc3ccccc3c2=O)o1,0,0.11066945,20344 -105026,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(C)=O)cc2)c1C,0,0.36877882,6396 -105028,CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.12850027,19037 -105030,CSc1ncccc1C(=O)OCC(=O)c1cccs1,0,0.19231845,14515 -105055,Cc1ccc(/C=N/NC(=S)NC2CCCCC2)o1,0,0.3530266,6854 -105070,CCN(CC)P(=O)(c1n(CC)cc[n+]1CC)N(CC)CC,0,0.23267674,11929 -105073,Cc1cc2nc(Cl)c(Cl)nc2cc1C,0,0.6014853,1987 -105081,CSc1ncccc1C(=O)Nc1ccc2nc(C)sc2c1,0,0.13050792,18883 -105088,CSCCC(NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.11930053,19726 -105112,Cn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O,0,0.4846038,3745 -105148,CCOC(=O)Cc1csc(NC(=O)CSc2nnc3ccccn23)n1,0,0.08704751,21795 -105150,CCN(CC)CC(O)COC(c1ccccc1)c1ccccc1,0,0.44597867,4519 -105162,CSC(=S)N/N=C/c1ccccc1,0,0.24813986,11081 -105180,COc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC,0,0.27657375,9655 -105189,CCNC(=O)NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C,0,0.055832703,23106 -105212,Cc1nc2ccc(NC(=O)c3ccc(Cl)nc3)cc2s1,0,0.1965196,14230 -105216,CSC(=S)N/N=C/c1ccc(N(C)C)cc1,0,0.2923538,8988 -105242,Cc1cccc(C)c1OCc1n[nH]c(=S)n1N,0,0.2306715,12057 -105258,NC(Cc1ccccc1)c1nc(-c2ccccc2)no1,0,0.34713358,7012 -105281,Cn1cccc1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.15259932,17297 -105292,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1,0,0.40565684,5402 -105341,Cc1ccc(NC(=O)CN(C)Cc2cc(=O)n3ccsc3n2)cc1,0,0.119649015,19696 -105357,Cc1nc(C)c(NC(=O)OC(C)C)cc1NC(=O)OC(C)C,0,0.25034073,10959 -105385,CCNC(=O)Nc1nc2ccccc2s1,0,0.27126437,9880 -105390,CC(=O)Nc1ccc(OCC(=O)NCc2ccc(C)cc2)cc1,1,0.14397176,17936 -105426,CCN(CC)S(=O)(=O)c1ccc(Cl)nc1,0,0.26372862,10261 -105474,CCOc1ncccc1C(=O)Nc1nnc(C)s1,0,0.11115716,20310 -105475,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C(C)COC)c1,0,0.116214536,19942 -105478,CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1,0,0.04054251,23362 -105487,COC(=O)c1sc(S(=O)(=O)NCCCN(C)C)c(C(=O)OC)c1C,0,0.12758715,19109 -105507,CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC,0,0.33103356,7523 -105538,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CC2)ccc1Cl,0,0.1263349,19200 -105539,CCOc1ccccc1C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C,0,0.15837885,16859 -105552,O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1,0,0.14382076,17950 -105565,Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(Br)c1,0,0.13952489,18293 -105575,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)CC1,0,0.11206835,20241 -105577,Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1,0,0.6009742,1990 -105593,COc1ccc2nc(C)cc(N3CCC(C(N)=O)CC3)c2c1,0,0.37083226,6333 -105618,Cn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)n(C)c1=O,0,0.24753053,11108 -105619,CCCOc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.14511847,17847 -105622,Cc1cccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.090804696,21589 -105626,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.115370356,19998 -105634,CC(Nc1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2CC1C,0,0.2631074,10297 -105683,COc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cn1,0,0.70810246,936 -105708,COC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1,0,0.14772159,17654 -105714,CSc1ncccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.2843633,9315 -105725,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.47224414,3971 -105726,COc1ccccc1NC(=O)CN1CC(=O)Nc2ccccc21,0,0.17461507,15720 -105734,CSc1ncccc1C(=O)NCC1CCCCC1,0,0.16317189,16525 -105735,c1cncc(CNc2ncnc3sccc23)c1,0,0.26819706,10026 -105749,Cc1cc(C)n2nc(C(=O)N(C)C(c3ccccc3)c3ccccc3)nc2n1,0,0.3157096,8049 -105755,O=C(COC(=O)c1cc(Br)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.23870814,11581 -105760,CC(C)CN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07886403,22251 -105762,CC(C)N(C(C)C)S(=O)(=O)c1ccc(Cl)nc1,0,0.40017438,5555 -105768,CC(=O)NC(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.20425218,13713 -105775,CCOC(=O)N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.13954115,18288 -105780,O=C(COC(=O)/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1,0,0.12647125,19189 -105794,COc1cc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc(OC)c1OC,0,0.66748273,1273 -105803,COc1ccc(NC(=O)c2sccc2C)cn1,0,0.29965308,8675 -105837,COc1cccc(NC(=S)/C(=C(\[O-])c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1,0,0.37858707,6130 -105844,Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)n1,0,0.1698889,16045 -105851,CC1CCCC(C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.44140556,4619 -105854,S=c1[nH]nc(Nc2cccc(Cl)c2)s1,0,0.25856385,10556 -105862,CSc1ncccc1C(=O)Nc1nc2ccc(F)cc2s1,0,0.6133189,1844 -105868,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)C1CCCCC1,0,0.59613943,2045 -105883,CC1CCc2sc(C(=O)OCC(=O)NC(C)C)cc2C1,0,0.21041167,13339 -105889,COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1OC,0,0.40598774,5397 -105912,COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1,0,0.19750562,14163 -105914,CC(C)C(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.15656362,17008 -105937,CNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.13167094,18801 -105989,CCN(CC)C(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.2253844,12380 -106011,CCCCCc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.24490917,11248 -106013,CCCCCCNC1=NCCS1,0,0.28197578,9411 -106045,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2N2CCOCC2)c1C,0,0.40342873,5471 -106049,CC(C)OCCCNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C,0,0.14156651,18126 -106050,COc1ccccc1-n1cnnc1SCC(=O)NCC1CCCO1,0,0.09413091,21395 -106054,CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(N)=O,0,0.19612114,14252 -106066,COCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10479696,20708 -106070,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.06035031,22979 -106087,CN(C)c1ccc(C(CN)c2c[nH]c3ccccc23)cc1,0,0.59721726,2035 -106104,COc1ccc(CCNC(=O)COc2ncnc3ccccc23)cc1,0,0.21804164,12845 -106106,CCCCN(C(=O)Cc1cccc(F)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09331859,21437 -106121,COCCN(C(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13697565,18479 -106124,NNC(=S)Nc1cccc(Cl)c1,0,0.32846332,7597 -106136,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(c3ccccn3)C3CCCCC3)cc2)C1,0,0.23424427,11836 -106139,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.1360943,18528 -106151,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.12132563,19572 -106156,O=C(N/C=C/n1cnc2cc(C(F)(F)F)ccc21)c1ccccc1F,0,0.8098192,360 -106163,CC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.30537495,8426 -106165,C=CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.27550092,9698 -106176,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.08366221,22000 -106207,O=C(O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.07041846,22628 -106248,CCOC(=O)c1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1,0,0.07798734,22291 -106257,O=c1ccc2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2o1,0,0.56148845,2523 -106263,CSc1ncccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.5498014,2693 -106275,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,0,0.42019108,5080 -106280,Cc1ccc(C)c(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1,0,0.18802927,14797 -106288,CCOC(=O)C1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)C1,0,0.067614086,22730 -106296,CCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.063019626,22905 -106311,Cn1c(SCCOc2ccc(F)cc2)nnc1-c1ccncc1,0,0.241527,11413 -106329,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26507968,10195 -106330,Cc1nc(N2CCCCC2)c2c(-c3cccs3)csc2n1,1,0.6797933,1175 -106349,CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)C1CCS(=O)(=O)C1,0,0.1545664,17149 -106356,CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.13764076,18434 -106383,CCSCc1nc2ccccn2c1Br,0,0.29145196,9047 -106394,COc1ccc(NCC(=O)N/N=C(\C)c2cc3ccccc3o2)cc1,0,0.4230285,5021 -106421,CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1,0,0.06716903,22747 -106424,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(C)o2)c1,0,0.5502708,2677 -106426,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.14685327,17718 -106454,CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.08289029,22038 -106460,CC(=O)Nc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.10315981,20800 -106476,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3ccccc32)ccc1Cl,0,0.22510342,12403 -106483,CCOc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.12149438,19561 -106511,Cc1c(C)c(C)c(S(=O)(=O)N2CCNCC2)c(C)c1C,0,0.34973443,6934 -106513,CCNCc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.3346868,7389 -106514,Cc1c(C#N)c(=O)c(-[n+]2ccccc2)c([S-])n1-c1ccc(Cl)cc1,0,0.38824138,5882 -106537,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.0802393,22194 -106547,O=C(O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.14623193,17770 -106558,O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.68273103,1146 -106571,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1,0,0.26421073,10239 -106572,O=C(O)c1csc(-c2ccccc2)n1,0,0.09713956,21191 -106579,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,0,0.072591335,22537 -106585,COc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1OC,0,0.35553336,6778 -106621,COc1ccccc1C(C)NCC(=O)Nc1c(F)cccc1F,0,0.1458276,17805 -106633,Cc1ccc2nc(N/C(=N/S(=O)(=O)c3ccc(F)cc3F)c3ccccc3)sc2c1,0,0.79978013,401 -106636,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(OC)cc3)c2)cc1,0,0.2863502,9236 -106652,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1c(F)cccc1F,0,0.08781146,21748 -106653,CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.24201149,11389 -106658,Cc1cccc(C)c1OCCN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.32410926,7755 -106662,OCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1Cl,0,0.40291902,5488 -106675,CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCCC2)c1,0,0.069843635,22650 -106693,CCC(=O)c1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.065965116,22797 -106697,COc1cccc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.16887856,16113 -106709,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccco1,0,0.28035542,9487 -106718,CCN(C(=O)COC(=O)c1cncc(Br)c1)C1CCS(=O)(=O)C1,0,0.10053845,20977 -106722,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1,0,0.31991017,7892 -106728,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)s2)c1C,0,0.21775842,12864 -106753,CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11984605,19682 -106765,CCN(CC)c1ccc(C(=O)NNC(=O)CCl)cc1,0,0.7172281,881 -106766,Cc1csc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)n1,0,0.116778515,19902 -106790,Fc1ccc(-c2csc(-c3ccccn3)n2)cc1F,0,0.39659658,5668 -106793,Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.13395935,18666 -106802,Cc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1,0,0.090499915,21604 -106810,Cc1cc(C(=O)O)c(C)n1C1CC1,0,0.106560476,20608 -106814,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.10830522,20486 -106825,COc1ccc(C2C(C(=O)O)CCC(=O)N2c2ccc(C)cc2)cc1OC,0,0.16564591,16337 -106838,CCNC(=O)COC(=O)c1cccc(Br)c1,0,0.13688572,18481 -106849,CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccccc2Cl)C1,0,0.08004651,22202 -106851,C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.28019145,9495 -106879,CCOc1ccc(CN(C)C(=S)NCCc2ccccc2)cc1OC,0,0.30279696,8543 -106880,NC(=O)NC(CC(=O)NCCCc1ccccc1)c1ccccc1Cl,0,0.083878495,21985 -106910,CC1CCN(C(=O)CNC(=O)c2cccc(OC(F)F)c2)CC1,0,0.054904994,23133 -106919,CP(=O)(Nc1ccc(Cl)cc1)c1nc2c(s1)CCCC2,0,0.56402135,2482 -106933,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.044768818,23326 -106934,Cc1sc2ncn(/N=C/c3ccco3)c(=O)c2c1C,0,0.4897423,3661 -106941,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.05477995,23136 -106964,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.18926045,14710 -106973,Cc1sc2ncnc(SCC(=O)NC(C)C(C)C)c2c1C,0,0.34522468,7059 -106981,Cc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.124022305,19368 -106985,CCOc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1,0,0.55636936,2602 -107011,CC1(CCc2ccccc2)NC(=O)N(CC(=O)O)C1=O,0,0.12641,19194 -107016,CCn1nc(C(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2c1=O,0,0.23383176,11855 -107023,COC(=O)c1cc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc(C(=O)OC)c1,0,0.16869175,16130 -107046,Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C,0,0.6055498,1927 -107059,CC1(C)CC(=O)C(N=Nc2ccc(F)cc2)=C(O)C1,0,0.3026434,8550 -107077,CC(C)NC(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.2245754,12435 -107082,Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0744524,22465 -107088,CCCCNCc1nc2ccccc2c(=O)[nH]1,0,0.22933936,12140 -107097,O=C1CN(C(=O)CNC(=O)c2cccc(Cl)c2)c2ccccc2N1,0,0.1766894,15569 -107100,Cc1csc(NC(=O)CCCc2cccs2)n1,0,0.2581681,10575 -107108,CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21,0,0.034224823,23402 -107124,CCCc1cc(=O)[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1,0,0.32094562,7860 -107135,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C,0,0.0903656,21611 -107144,COc1cc(/C=C/C(=O)OCc2cn3cc(Cl)ccc3n2)ccc1O,1,0.5220539,3128 -107158,COCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.50326556,3412 -107162,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.13575976,18551 -107183,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1,0,0.46033326,4198 -107192,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1,0,0.21087459,13307 -107196,Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)o1,0,0.36817935,6415 -107202,Cc1cc(CNC(=O)COc2ccc(F)cc2Cl)cc(C)c1O,0,0.57058626,2378 -107207,COC(=O)c1c(SCc2ccc(C#N)cc2)nc(=O)[nH]c1C,0,0.24557438,11202 -107213,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.073462196,22506 -107219,CCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12291641,19450 -107232,Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1,0,0.68893164,1093 -107233,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1,0,0.2995531,8681 -107234,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.268578,10001 -107241,O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13235752,18759 -107242,O=C(O)/C=C/c1ccc2c(c1)OCCO2,0,0.16830441,16152 -107247,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.045410037,23320 -107251,COc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1NC(C)=O,0,0.117863335,19819 -107258,CCOC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.19651969,14229 -107265,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2)cc1,1,0.61598396,1822 -107272,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.28051433,9480 -107277,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.20538555,13646 -107278,O=C(CSc1ncccn1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06660483,22765 -107306,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.33503577,7376 -107321,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(N)=O,0,0.07428267,22471 -107349,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCC(C)CC3)c2)CC1,0,0.038849525,23377 -107363,Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09634295,21239 -107373,CCCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.042989675,23342 -107387,CCN(CC(=O)Nc1cccc(F)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.25916243,10526 -107400,COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.19131222,14604 -107410,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncccn1,0,0.09288409,21457 -107422,CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCS(=O)(=O)C1,0,0.094209254,21389 -107431,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1,0,0.18744828,14834 -107433,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1,0,0.08559184,21880 -107452,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.4689052,4033 -107456,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.18677472,14878 -107486,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.24238698,11369 -107494,O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1,0,0.2233585,12507 -107501,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1,0,0.28570205,9262 -107506,CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(Cl)cc2O)c1,0,0.2705073,9914 -107545,COCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.30528584,8430 -107568,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.07099988,22608 -107579,CC(C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O,0,0.3335317,7427 -107584,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C)cc3)c2c1,0,0.26938865,9964 -107597,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.10108102,20941 -107602,Cc1ccc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c2c1,0,0.26488572,10206 -107615,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccccc1,0,0.15766342,16923 -107630,NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.19422154,14386 -107672,CC(NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.19291371,14473 -107680,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.2123294,13213 -107685,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(O)cc1,0,0.3405417,7207 -107698,CC(NC(=O)NC(=O)c1ccc(Cl)cc1Cl)C1CC1,0,0.16100763,16670 -107719,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1,0,0.09173358,21525 -107720,CN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C1CCS(=O)(=O)C1,0,0.07723627,22337 -107721,C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.14694019,17710 -107723,Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.107752524,20534 -107732,CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(C)C,0,0.1617892,16618 -107757,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NC(C)c1ccccc1,0,0.12568519,19248 -107791,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.3111437,8228 -107805,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.26822743,10025 -107806,O=C(Nc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16212557,16593 -107808,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C,0,0.17749691,15513 -107812,CN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.122635104,19479 -107824,NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.19982454,13990 -107833,Nn1c(SCc2cn3ccccc3n2)nnc1-c1ccncc1,0,0.16039076,16717 -107842,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.25632197,10655 -107855,COc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.14671612,17725 -107898,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.29198986,9012 -107912,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.17608695,15623 -107933,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(C)=O)CC1,0,0.075631395,22411 -107953,O=C(COC(=O)c1ccccc1Br)NCCC1=CCCCC1,0,0.122797795,19463 -107991,Cc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCCC1,0,0.42873725,4899 -107993,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Cl)s1,0,0.37699446,6173 -108002,O=C(Cc1ccsc1)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.14949949,17513 -108016,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.12530947,19274 -108018,Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.46007717,4206 -108019,CC(=O)N(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1,0,0.41489682,5195 -108032,Cc1c(C(=O)c2ccc(F)cc2)c2ccccn2c1CCc1ccccn1,0,0.520651,3149 -108045,CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCN(C)CC3)c1)OCO2,0,0.16409123,16455 -108050,Cc1nnc(SC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)[nH]c1=O,0,0.22538692,12379 -108055,O=C(COC(=O)c1ccc(O)cc1)NCC1CCCO1,0,0.09131322,21548 -108064,Cc1nnc(SC(C)C#N)n1-c1ccccc1,0,0.19035897,14656 -108072,Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2s1,0,0.09965608,21027 -108074,CC1Cc2ccccc2N1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.22134894,12639 -108098,CCOC(=O)NC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.26387933,10253 -108100,O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.3609993,6609 -108127,CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O,0,0.13290018,18716 -108134,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)C(c2cccs2)N2CCCC2)c1,0,0.12256175,19485 -108137,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.13983029,18268 -108151,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.09810134,21117 -108155,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.28020123,9494 -108157,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1,0,0.10965797,20398 -108168,CCCn1c(SCC(=O)NC(C)c2ccccc2)n[nH]c1=O,0,0.066414274,22773 -108178,COc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.5355294,2928 -108198,O=C(O)CCC(CNS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.11267531,20200 -108205,CCOc1ncccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.26943982,9961 -108214,O=C(COC(=O)c1ccccc1O)NCCC1=CCCCC1,0,0.112357736,20223 -108216,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC3CCCCC3)c2)cc1,0,0.17516662,15680 -108229,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccco1,0,0.23049203,12070 -108242,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.44677272,4500 -108265,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.451854,4380 -108278,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.09885849,21069 -108281,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)OCCO2,0,0.22598577,12343 -108290,COc1ccc(NC(=O)CSc2nc(C)cs2)cc1,0,0.22857362,12189 -108294,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C,0,0.25937277,10517 -108309,O=C(O)C1Cc2ccccc2CN1C(=O)CSc1nnc2ccccn12,0,0.1416061,18122 -108326,O=C(O)C1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.20945562,13386 -108345,Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc21,0,0.61713684,1807 -108366,CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.37918767,6112 -108374,COc1cc(O)ccc1C=O,0,0.2933127,8942 -108377,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.20490876,13679 -108423,COCC(C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.55195284,2658 -108455,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.33894524,7245 -108458,Cc1cccc(NC(=O)CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1C,0,0.16783507,16189 -108459,CC1CCCC(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)C1C,0,0.07162117,22577 -108460,O=C(NCc1cccs1)c1cnc(Cl)c(Cl)c1,0,0.21101807,13296 -108488,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC1CCS(=O)(=O)C1,0,0.22334848,12508 -108490,CC1Cc2ccccc2N1CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.1670125,16247 -108531,O=C(Cn1nnc2ccccc2c1=O)NCc1ccc(Cl)cc1,0,0.14151184,18129 -108544,O=C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1,0,0.18104127,15273 -108550,CC(Nc1ccc2c(c1)OCCO2)C(=O)N1CCc2ccccc21,0,0.27479494,9739 -108556,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.15643719,17022 -108571,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1,0,0.056109816,23099 -108575,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.11778703,19824 -108577,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.044635776,23329 -108596,COc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.052812684,23181 -108606,Cc1ccsc1/C=C/C(=O)O,0,0.1939918,14397 -108628,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)ccc1Cl,0,0.25499934,10723 -108635,CCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C,0,0.10436078,20732 -108637,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCCNCCO)n2-c2ccc(F)cc2)c1,0,0.18519975,14973 -108643,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.12138493,19569 -108658,O=C(Nc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.2239677,12475 -108659,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.1018823,20888 -108661,Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1C(=O)O,0,0.20101379,13916 -108671,CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1,0,0.17611395,15618 -108711,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.22290166,12539 -108736,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F,0,0.22692963,12283 -108747,Cc1nn(CC(C)C)c(Cl)c1C(=O)O,0,0.13521887,18589 -108758,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2,0,0.5552705,2616 -108759,COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.32292578,7796 -108770,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.12379835,19384 -108771,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O,0,0.21225199,13216 -108800,Cc1cccnc1NC(=O)c1cc2ccccc2oc1=O,0,0.3585422,6683 -108803,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1ccc(OC)cc1,0,0.08244067,22073 -108804,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C)C(c2cccs2)N2CCCC2)c1,0,0.07216461,22554 -108829,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C,0,0.05091289,23217 -108838,Cc1ccccc1-n1nc(SCC(=O)O)sc1=S,0,0.13261761,18734 -108843,CN(N)C(=S)Nc1ccc(F)cc1,0,0.20224342,13837 -108844,Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.42763492,4921 -108854,Cc1csc(SCC(=O)Nc2sccc2C(N)=O)n1,0,0.21114258,13287 -108861,Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.42864436,4903 -108878,CCCCN(C(=S)Nc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16565566,16335 -108895,O=C(CSc1nc(-c2ccc(F)cc2)cs1)NCCN1C(=O)CSC1=O,0,0.086326845,21836 -108912,COCc1c(C(=O)Nc2nc(C)cs2)oc2ccccc12,0,0.62158406,1761 -108930,CCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.14090584,18176 -108957,Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1,0,0.24626802,11166 -108967,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18281709,15140 -109011,COc1ccccc1N(CC(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1cccs1,0,0.26521432,10184 -109035,O=C(C[n+]1cccc(O)c1)Nc1ccc(Br)cc1,0,0.15669444,16996 -109044,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.05052165,23228 -109045,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.05349681,23166 -109059,COc1ccc(OC)c(NC(=O)CC2SC(=NCc3ccccc3)NC2=O)c1,0,0.3069933,8370 -109069,CCCCn1c(N)c(N(CC)C(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.13545826,18575 -109074,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccn1,0,0.22992857,12105 -109078,Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C,0,0.17935766,15389 -109079,COCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12982644,18938 -109113,CSCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12688085,19154 -109122,C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.18914549,14720 -109133,CCc1ccc2nc(N)sc2c1,0,0.31026992,8256 -109152,COCCN(C(=O)/C=C/c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.45806003,4246 -109154,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1,0,0.32543284,7702 -109161,CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C,0,0.57997066,2257 -109165,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)c1nccn1C,0,0.1221725,19513 -109166,O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18694972,14864 -109167,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.18037684,15318 -109180,Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,0,0.21171245,13253 -109244,COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.10620242,20635 -109256,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NC(C)c1ccccc1,0,0.13990794,18262 -109259,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.20444708,13705 -109278,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.14743295,17676 -109279,N#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1,0,0.31066552,8243 -109280,CCN(C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1)C1CCS(=O)(=O)C1,0,0.23977898,11519 -109288,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccco2)c1C,0,0.24741554,11116 -109290,Cc1csc(NC(=O)c2cn3ccccc3n2)n1,0,0.30869704,8313 -109325,O=S(=O)(NCCN1CCOCC1)c1cccs1,0,0.12907834,18997 -109378,CC(=O)Nc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,1,0.46220315,4166 -109387,Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1,0,0.49392605,3590 -109388,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1O,0,0.20812012,13465 -109403,Cc1cc(=O)n(-c2ccccc2Cl)[nH]1,0,0.21817863,12839 -109412,Nn1c(COc2ccc(Cl)cc2)n[nH]c1=S,0,0.21059908,13324 -109424,O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1,0,0.20724113,13520 -109442,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2OC(F)F)c1,0,0.24558489,11200 -109443,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCC(=O)c1ccccc1,0,0.08722814,21779 -109449,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCS(=O)(=O)C1,0,0.04122208,23356 -109450,Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1,0,0.31882936,7932 -109453,O=C(CCNC(=O)c1ccccc1)OCC(=O)c1ccccc1,0,0.08915556,21686 -109455,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.12869465,19025 -109458,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1,0,0.09210397,21504 -109464,CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1O,0,0.08186701,22113 -109469,COc1cc(/C=N/N2C(C)CCCC2C)cc(Br)c1O,0,0.48575392,3731 -109481,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1,0,0.04843773,23268 -109486,CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1cscn1,0,0.45087633,4401 -109488,Cc1ccccc1-c1noc(-c2ccccc2C(=O)O)n1,0,0.18742442,14836 -109498,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1,0,0.07482937,22446 -109516,CC(C)N(CCNCc1nnc(-c2ccccc2)o1)C(C)C,0,0.1629325,16542 -109601,COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.3727506,6287 -109624,CCOc1ccc(C2=NCC(CBr)S2)cc1,0,0.22851479,12198 -109627,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1,1,0.5522765,2652 -109634,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0988432,21070 -109645,CCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.13420781,18649 -109659,O=C(Nc1cccnc1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1,0,0.08502709,21914 -109665,Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCOCC1,0,0.45171675,4382 -109673,Cn1c(-c2ccco2)n[nH]c1=S,0,0.14656033,17739 -109717,FC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.51710254,3207 -109718,COC(=O)CNC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.12601638,19228 -109727,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.28374693,9342 -109752,CC(NC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1,0,0.30356848,8498 -109790,Cc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12,0,0.4707206,4003 -109809,CSc1nc2ccc(NC(=O)c3c(F)cccc3F)cc2s1,0,0.32206348,7819 -109812,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCc2ccccc2)c1,0,0.22756,12258 -109851,CC(=O)N(Cc1ccc(Br)cc1)c1ccccc1C(=O)O,0,0.14597732,17789 -109885,COc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O,0,0.07870927,22260 -109892,Cc1cccc2nc(CSc3ncccc3C(=O)O)cn12,0,0.111712,20267 -109898,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccnc1,0,0.09574617,21289 -109903,CCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1,0,0.052462325,23191 -109906,COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc(OC)c1OC,1,0.8104044,357 -109920,CC(C)(C)c1csc(NC(=O)c2ccncc2)n1,0,0.40719798,5376 -109930,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1,0,0.094395205,21373 -109931,O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1,0,0.27647725,9661 -109944,CC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1,0,0.088521086,21721 -109947,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cc2ccccc2o1,0,0.5403303,2843 -109957,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CCCO1,0,0.46032453,4199 -109964,O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.30266765,8548 -109973,Cc1cc(C)n(CC(=O)NN)n1,0,0.1578416,16903 -109976,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCc1ccncc1,0,0.29255036,8974 -109980,O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.28060895,9472 -109981,COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1OC,0,0.1540986,17193 -109989,O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1348319,18612 -109990,CN=c1scc(-c2c[nH]c3ccccc23)n1C,0,0.37832862,6139 -109993,CCN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21,0,0.11351137,20141 -110033,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1,0,0.15027833,17465 -110052,Nc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.1257119,19244 -110078,CN1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.0858362,21869 -110098,CC(C)C(=O)NC(CC(=O)O)c1ccccc1,0,0.12094762,19606 -110099,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1Cl,0,0.2857572,9259 -110113,COc1ccc(Br)cc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,0,0.7030931,975 -110132,O=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1,0,0.548298,2711 -110137,CC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC(C)O1,0,0.088121876,21737 -110193,CCNC(=S)NNC(=O)CSc1nc2ccccc2[nH]1,0,0.28099686,9453 -110220,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.06181443,22938 -110233,CSc1ccc(CN(C)CC(=O)Nc2c(F)cccc2F)cc1,0,0.16820481,16162 -110249,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.4011744,5527 -110264,Cc1cc(CSc2nc(C)cc(=O)[nH]2)c2ncccc2c1,0,0.51961476,3162 -110272,CC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.11648687,19921 -110295,CC(C)(C)NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.13174316,18796 -110310,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC,0,0.11919706,19731 -110340,CC(C)N(C(=O)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,1,0.1146769,20039 -110351,Cc1cc(Nc2ccccc2)n(-c2ccc(C(=O)O)cc2)n1,0,0.18458053,15005 -110355,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.030218694,23416 -110356,O=C(COC(=O)c1ccc(O)cc1)NCCC1=CCCCC1,0,0.11397236,20109 -110370,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.122379705,19493 -110389,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1,0,0.10784713,20523 -110422,CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.5666435,2440 -110424,CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.3181802,7954 -110445,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1S(=O)(=O)N1CCOCC1,0,0.12749714,19116 -110449,O=[N+]([O-])c1cc(Cl)cc(/C=N/n2cnnc2)c1O,0,0.35070983,6901 -110460,CCOC(=O)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.15458785,17147 -110474,CCOc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O,0,0.22967365,12116 -110483,COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2OC)cc1Cl,0,0.07429006,22470 -110486,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.09482109,21352 -110506,COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)ccc1O,0,0.32151937,7835 -110521,O=c1[nH]cnc2ccsc12,0,0.23109332,12038 -110525,O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16127686,16656 -110529,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2F)c1,0,0.22964026,12121 -110534,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.12663215,19176 -110551,O=C(COC(=O)CNS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.04436375,23331 -110554,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,0,0.4006053,5546 -110560,O=C(CCNC(=O)c1ccccc1Cl)NC1=NCCS1,0,0.07624397,22383 -110563,Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(O)c1O,0,0.85277337,194 -110583,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)cc1,0,0.64971125,1462 -110606,O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1O,0,0.50858253,3329 -110607,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.18150249,15233 -110622,Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1,0,0.23651558,11710 -110632,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1N,0,0.23678878,11690 -110633,O=c1cn[nH]c2ccccc12,0,0.19226028,14522 -110639,COc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.3756316,6201 -110640,C=CC[n+]1c(C)csc1Nc1cccc(Br)c1,0,0.42520866,4976 -110641,CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)NN)cc1,0,0.17812404,15470 -110662,Cc1ccc(NC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N(C)C,0,0.19133614,14603 -110666,Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccccc4Cl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C,0,0.44347227,4576 -110678,COc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1OC,0,0.07588227,22398 -110681,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(N)c1,0,0.25319716,10805 -110698,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCC(=O)O,0,0.07009285,22643 -110714,C=CCNC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.13640319,18513 -110747,CCO/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21,0,0.7002927,995 -110773,CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.17095794,15963 -110792,C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1O,0,0.5699411,2391 -110800,CC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1,0,0.22029996,12703 -110810,CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccc(Cl)cc2)CC1,0,0.059085954,23020 -110816,COc1ccccc1-c1nnc(SCC(=O)NCc2ccco2)n1N,0,0.11071807,20340 -110820,COc1ccc(CNC(=O)c2c([S-])n(-c3ccc(C)cc3)c3cccc[n+]23)cc1,0,0.63817406,1575 -110821,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(F)cc1,0,0.110801816,20334 -110827,O=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F,0,0.059723828,23006 -110832,O=S(=O)(/C=C/c1ccccc1)Nc1ccc(F)cc1,0,0.6157837,1824 -110836,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2,0,0.26825482,10021 -110838,CCc1nnc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)s1,0,0.1562989,17038 -110860,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1,0,0.13099492,18845 -110889,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1,0,0.2515996,10881 -110903,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.23841156,11597 -110908,C=C(C)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.23367128,11869 -110909,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)nc2ccccc12,0,0.72469825,831 -110910,CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.09820195,21110 -110913,CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC3)CC2)cc1,0,0.08427671,21961 -110934,O=C1NCC(COc2ccc(Cl)cc2)O1,0,0.22787486,12233 -110947,C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F,0,0.12327978,19418 -110954,Nn1c(Cc2ccc(Br)cc2)n[nH]c1=S,0,0.18390635,15053 -110971,COc1cccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)c1,0,0.20497411,13672 -110986,CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.48613825,3724 -110995,CCOC(=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.34709704,7013 -111000,Cc1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1-c1ccccc1,0,0.22445183,12442 -111006,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.112824254,20192 -111007,CCOc1ccc(-c2n[nH]c(=S)o2)cc1,0,0.19427797,14382 -111014,CCOc1ncccc1C(=O)Nc1nc(SC)ns1,0,0.30136096,8603 -111017,Clc1ccc(-c2nc(/C=N/N3CCOCC3)c3ccccn23)cc1,0,0.4841872,3750 -111028,CCCCNC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.110109605,20372 -111039,CC(=O)c1cccc(S(=O)(=O)N(C)C2CCN(C)CC2)c1,0,0.12144035,19565 -111043,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.27271375,9824 -111051,O=C(O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.34789327,6996 -111057,NC(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1,0,0.45038927,4415 -111065,O=S1(=O)N=C2CCCCCN2C(c2ccccc2)N1,0,0.19560723,14282 -111069,Cc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2=O)cc1,0,0.15481584,17129 -111081,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1,0,0.2601639,10469 -111090,O=C(NNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,0,0.1582292,16873 -111100,CCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.1416201,18120 -111113,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl,0,0.40153265,5515 -111124,COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1Br,0,0.21262415,13194 -111128,CN(Cc1ccccc1NCC(=O)Nc1ccccc1C#N)C1CCCCC1,0,0.3055924,8413 -111138,O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1,0,0.20824371,13456 -111146,COCC(C)N=C1NN=C(c2cccs2)C(CC(=O)O)S1,0,0.233177,11895 -111149,Cc1ccc(C)c(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.09113365,21559 -111161,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.24146986,11419 -111177,COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.20177747,13867 -111194,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1,0,0.15232573,17318 -111198,Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1C,0,0.15338686,17246 -111227,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCc3ccccc32)cc1,0,0.17700528,15543 -111245,O=S1(=O)N=C2CCCCCN2C(c2ccc(Cl)cc2)N1,0,0.24751012,11111 -111250,O=C(NCC1CCCO1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl,0,0.2073905,13508 -111256,Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)s1,0,0.071273476,22598 -111272,NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.09667793,21214 -111306,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1,0,0.25553766,10698 -111364,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.21523426,13032 -111372,O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1,0,0.6472734,1494 -111390,CCOc1ccccc1N1CCN(CC(=O)Nc2cc(C)on2)CC1,0,0.24095523,11453 -111393,NS(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.38119003,6054 -111411,CSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC1CC1,0,0.06342505,22887 -111426,Cc1ccc(NC(=S)Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.1802768,15328 -111432,COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1,0,0.20629023,13586 -111453,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.53558016,2927 -111469,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(F)cc1,0,0.21427988,13090 -111481,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1,0,0.25484562,10730 -111492,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1,0,0.24005394,11508 -111499,CCSc1nnc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)s1,0,0.19167425,14575 -111517,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(C)C2)o1,0,0.44165334,4611 -111521,COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc(OC)c1,0,0.25144497,10892 -111522,COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.31439814,8093 -111537,CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.19311744,14459 -111548,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.19955471,14011 -111553,COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1,0,0.6065148,1920 -111568,COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NCCN(C)C)CC4)cc(C)nc23)cc1OC,0,0.4810647,3815 -111599,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1,0,0.17203397,15896 -111625,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)cc1,0,0.25150767,10889 -111645,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc(F)cc2)cc1,0,0.18225761,15183 -111654,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(F)cc1,0,0.13588433,18541 -111656,CCOC(=O)C1CCCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)C1,0,0.11374771,20123 -111669,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c(OC)c1,0,0.28174907,9420 -111671,COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1,0,0.20119809,13907 -111677,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC,0,0.05681901,23083 -111689,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1,0,0.18653515,14892 -111691,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2107189,13320 -111722,COc1cccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)c1,0,0.14781159,17649 -111724,COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.19347538,14438 -111726,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1,0,0.4240382,4997 -111731,CCOC(=O)N1CCN(c2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1,0,0.24067423,11468 -111766,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(Cl)c(OC)cc2OC)CC1,0,0.32792184,7620 -111811,CC1CC(C)CN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1,0,0.096306846,21245 -111818,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)ccc21,0,0.2072829,13516 -111840,COc1cc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc(OC)c1OC,0,0.39479145,5714 -111852,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1,0,0.28930956,9122 -111859,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1,0,0.23080729,12051 -111866,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1CCc1ccccc1,0,0.26598838,10142 -111870,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC,0,0.38708013,5916 -111873,O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1,1,0.38853583,5871 -111875,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2C)cc1,0,0.12679742,19161 -111888,COc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NCCc4ccc(F)cc4)nc32)cc1OC,0,0.2660099,10138 -111889,CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCCN(C)C)c1ccccc1CC2,0,0.3617092,6589 -111920,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1,0,0.27064943,9907 -111922,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCC(C)CC2)cc1,0,0.084307685,21958 -111938,CCOc1ccc(CCNC(=O)C(CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC,0,0.3180103,7958 -111953,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1,0,0.46067116,4191 -111957,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,1,0.4995048,3480 -111971,CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1,0,0.42397755,5000 -111973,CCC(=O)Oc1ccc(C2N(C(=O)CC)CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.25370717,10772 -111978,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1,0,0.3819622,6035 -111991,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OCC)cc3)ccc2CO)CC1,0,0.2001096,13973 -112023,COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1,0,0.20215091,13840 -112026,CCCN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)CC1,0,0.17182393,15907 -112053,O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.17800473,15480 -112076,COCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.11795394,19810 -112085,CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.26814246,10028 -112087,CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.34921193,6953 -112120,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1,0,0.35132322,6882 -112129,COc1cccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.120998845,19598 -112134,COc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1,0,0.521669,3133 -112150,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1,0,0.13415852,18651 -112193,COc1ccccc1N1CCN(C(=O)C2C3C=CC4(CN(Cc5ccccc5Cl)C(=O)C24)O3)CC1,0,0.24691217,11134 -112199,CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.14947386,17514 -112216,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.16059929,16705 -112220,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1,0,0.10837084,20478 -112256,CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1,0,0.15472174,17138 -112277,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F,0,0.13239299,18753 -112290,CC1CCCC(C)N1C(=S)SCC(=O)O,0,0.16990341,16044 -112293,NCCc1nc2ccccc2s1,0,0.27723876,9625 -112302,CCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1,0,0.22532195,12386 -112305,CCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.09129656,21549 -112343,CCOC(=O)N1CCN(c2c(NCCc3ccc(OC)c(OC)c3)c(=O)c2=O)CC1,0,0.15907879,16803 -112353,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc(OC)c1OC,0,0.1796719,15373 -112354,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc(OC)c1OC,0,0.2500378,10978 -112361,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccn4)CC3)c1)c1ccccc1O2,0,0.20569187,13617 -112367,COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC,0,0.20843264,13443 -112368,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)c(OC)c1,0,0.0986457,21080 -112401,CC(C)C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,0,0.1371806,18463 -112410,O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09712683,21192 -112428,CCN(CC)S(=O)(=O)c1ccc(NN)nc1,0,0.3155925,8054 -112435,CN(C)CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.22384262,12487 -112437,O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12,1,0.8662855,138 -112467,CCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.17796421,15481 -112481,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1,0,0.08285032,22042 -112538,Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.3084681,8323 -112570,CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.1800707,15341 -112571,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.14247887,18054 -112575,COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccnc1,0,0.38816103,5886 -112577,CCC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.1760924,15622 -112597,Cc1[nH]nc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(Br)cc3)c(=N)c12,0,0.6123874,1851 -112686,O=c1[nH]c(CN2CCOCC2)nc2ccccc12,0,0.20127521,13902 -112695,CCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.32486477,7724 -112724,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.15290602,17277 -112729,COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C,0,0.5471255,2739 -112734,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.16352308,16498 -112755,Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C)c(=O)c2c1C,0,0.15917967,16795 -112771,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.41875327,5110 -112788,CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.24134599,11429 -112830,CCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.123309515,19416 -112832,CCn1c(-c2cc(Br)cc(OC)c2O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.5789547,2269 -112891,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,0,0.049286515,23251 -112907,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl,0,0.2872851,9194 -112911,O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16968986,16060 -112957,Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)no1,0,0.15113257,17409 -112979,CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2,0,0.18321058,15114 -112989,CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,0,0.08896552,21695 -112995,COc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1,0,0.3469108,7017 -113005,CCN(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13212228,18774 -113007,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C,0,0.28927252,9123 -113012,O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1,0,0.56528825,2460 -113041,COc1ccc(OCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.07218899,22551 -113045,Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06734185,22741 -113066,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.062871724,22910 -113086,COc1ccc(CNC(=O)c2n[nH]c3ccccc23)cc1OC,0,0.31142816,8211 -113087,CC1CCN(c2nc3ccccc3n2CC(=O)c2ccccc2)CC1,0,0.45112196,4393 -113114,COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.0553846,23116 -113130,COc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1,0,0.281108,9447 -113133,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.0961208,21260 -113134,CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1,0,0.31118858,8224 -113136,CCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N,0,0.361991,6582 -113147,COc1ccc(N2CCN(c3nc4ccccc4n3CC(=O)c3ccccc3)CC2)cc1,0,0.673251,1230 -113197,FC(F)(F)/C(=N\P(=S)(N1CCOCC1)N1CCOCC1)N1CCOCC1,0,0.09215305,21501 -113204,CCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.85601544,179 -113205,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.08274988,22057 -113212,CCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1,0,0.30646053,8386 -113247,CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.08776047,21754 -113250,Cc1cccc(NC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.3971942,5646 -113279,CCCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12,0,0.5885432,2158 -113289,O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16323629,16522 -113323,Cc1c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-],0,0.17312306,15840 -113330,CN(C)c1ccc(C2CNC(c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1,1,0.9282633,26 -113342,CCC(CC)NC(=O)Cn1c(C(C)NC(C)=O)nc2ccccc21,0,0.1311691,18833 -113445,CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.3711547,6327 -113457,CC(C)(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.54528004,2766 -113459,Nc1nnc(SCc2cn3cc(Cl)ccc3n2)s1,0,0.19451395,14360 -113504,COc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.06675408,22761 -113507,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1,0,0.21087913,13305 -113518,N#CCSc1nnc(SCC#N)s1,0,0.2263475,12324 -113521,CNCC(O)C(O)C(O)C(O)CO,0,0.20664385,13567 -113529,COC(=O)C(=Nc1ccccc1)/C(C(=O)C(=O)N(C)c1ccccc1)=C(\O)c1ccc(Cl)cc1,0,0.27089107,9895 -113559,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC(C)O1,0,0.49911562,3490 -113577,CCCCn1c(O)c(C(C)=NC(Cc2c[nH]c3ccccc23)C(=O)OC)c(=O)[nH]c1=O,0,0.21789901,12854 -113580,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccccc2)c(=O)[nH]c1=O,0,0.06715091,22748 -113591,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cnc(Cl)c(Cl)c1,0,0.42529428,4971 -113612,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.34815252,6987 -113613,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1,0,0.39946482,5576 -113624,CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.23064257,12060 -113627,Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1,0,0.123215474,19424 -113639,CCCOc1ccc(N2C(=O)CC(N(Cc3ccc(S(N)(=O)=O)cc3)C(=O)CC)C2=O)cc1,0,0.212606,13197 -113643,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC,0,0.089280635,21670 -113650,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.23723063,11671 -113681,COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1,0,0.6906955,1076 -113683,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC,0,0.11353457,20139 -113687,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1,0,0.6037084,1955 -113700,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1OC,0,0.21047801,13333 -113710,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(Br)cc1,0,0.17498617,15694 -113717,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccc(OC)c(OC)c2)cc1,0,0.16753954,16203 -113766,COc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.29116803,9055 -113769,C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.55511457,2617 -113770,COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCCC3C1)c1ccccc1CC2,0,0.28973746,9108 -113775,COc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)c([N+](=O)[O-])c1,0,0.2361205,11732 -113780,Nc1cccc2c1C(=O)N(C(=O)c1cc(Br)ccc1Cl)C2=O,0,0.5957241,2055 -113791,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F,0,0.19352253,14433 -113803,Cc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.08087975,22156 -113813,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccccc2)CO1,0,0.7175158,875 -113814,Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.3043587,8467 -113820,CCCCCCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.15434715,17166 -113833,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)C12C(=O)N(C)c1ccccc12,0,0.17023489,16016 -113842,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1,0,0.058011252,23049 -113850,COc1ccccc1CN1C(=O)[C@@H]2C(CCC(N)=O)NC3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O,0,0.1383831,18384 -113876,O=CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1,0,0.11557386,19983 -113883,Cc1cc(=O)[nH]c(NN)n1,0,0.22815262,12219 -113889,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(OC)c1,0,0.39693934,5657 -113903,CNC(=O)CNC(=O)Nc1ccc(C)cc1,0,0.101274684,20925 -113916,Cc1cccc(C)c1NC(=O)CCCSc1nnc(N)s1,0,0.14398433,17935 -113924,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.6834671,1139 -113953,COc1ccccc1N1CC(C(=O)Nc2ccccc2N2CCOCC2)CC1=O,0,0.2613577,10398 -113959,COc1ccc(NC(=O)CSc2nccn2C)cc1S(N)(=O)=O,0,0.074871495,22444 -113968,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3[N+](=O)[O-])C(=O)C2C)cc1,0,0.20946276,13385 -113991,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.1229595,19447 -113999,COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)CC2CCCO2)cc(OC)c1OC,0,0.35735622,6726 -114013,COc1ccc(/C=N/NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.25082555,10932 -114043,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1,0,0.41969904,5090 -114045,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.09152354,21536 -114047,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)O)cc1,0,0.13841712,18380 -114081,Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)n1,0,0.17156284,15922 -114116,COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,0,0.6108901,1868 -114141,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.6648508,1300 -114145,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.14973651,17502 -114155,O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.22213942,12582 -114165,CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1,0,0.51476085,3237 -114166,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)[C@@H](CCCO)[C@H](OCC)O1,0,0.16631944,16293 -114180,O=C(NC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.42623308,4952 -114182,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.3537201,6832 -114193,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.4393765,4657 -114201,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CC2)[C@@H]1CCCO,1,0.26588872,10152 -114212,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.62794745,1689 -114216,O=C(Nc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.62561214,1712 -114218,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.3829173,6012 -114219,C[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.49770105,3518 -114228,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.13658236,18503 -114237,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.19265296,14493 -114270,C#Cc1ccc([C@H]2C=C(C(=O)NC3CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.26238558,10336 -114277,NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.21443197,13078 -114282,C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.6104284,1872 -114284,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.20453295,13700 -114321,C#CCNC(=O)C1=C[C@@H](C(C)(C)C)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4545325,4313 -114376,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1,0,0.4306848,4853 -114410,COc1ccc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc1,0,0.8887223,87 -114418,CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccccc2)C1=O,0,0.23385085,11852 -114445,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2ccccc2[N+](=O)[O-])cc1,0,0.37149203,6316 -114470,Cc1nc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c2c(C)c(C)sc2n1,0,0.47983688,3834 -114471,Nc1cccc2c1C(=O)N(C(=O)c1cc(Cl)ccc1Cl)C2=O,0,0.6273103,1696 -114474,CCOC(=O)Nc1cc(NC(=O)OCC)c(C)nc1C,0,0.20925274,13400 -114480,COCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,0,0.23137061,12016 -114506,NC(=O)NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1,0,0.17993642,15348 -114508,CN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12,0,0.18661645,14885 -114513,O=C1NC(=S)N/C1=C/c1cccnc1,0,0.30139768,8602 -114517,O=c1[nH]c(O)c(N=Nc2ccc(SC(F)F)cc2)c(=O)[nH]1,0,0.42625144,4951 -114535,COC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O,1,0.6029347,1963 -114536,O=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.36694333,6446 -114546,O=C(COC(=O)COc1ccccc1F)Nc1ccc(Cl)cn1,0,0.12884444,19010 -114561,CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.14324151,17994 -114591,COc1ccc(C(C)=O)cc1Cn1cnc2c(cnn2C)c1=O,0,0.16582344,16320 -114595,Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.22780135,12240 -114602,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.30527502,8431 -114640,Cc1ccc(NC(=O)C(=O)NN)cc1,0,0.21314925,13159 -114664,CC(=O)NC(CC(=O)Nc1nccs1)c1ccccc1,0,0.16959438,16063 -114677,Cc1ccc(-c2csc(C3=C(O)CN(NC(=O)c4ccco4)C3=N)n2)cc1,0,0.7741968,539 -114684,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCCOc1ccc(Cl)cc1,0,0.25791684,10595 -114711,COc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Cl,0,0.12776239,19096 -114724,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,0,0.27479535,9738 -114728,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,1,0.8981019,68 -114747,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,0,0.6674953,1272 -114772,O=C(COc1ccc(Br)cc1)Nc1nc(-c2cccnc2)cs1,0,0.31603563,8034 -114788,O=C(COc1ncnc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F,0,0.28303674,9364 -114796,CCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,1,0.7408324,737 -114803,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1,0,0.120371096,19653 -114822,COc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,0,0.6439584,1524 -114854,COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1,1,0.74350727,721 -114858,C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1,0,0.18617822,14921 -114859,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(Cl)cc1,0,0.2120358,13231 -114878,COc1cccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.40130207,5522 -114881,COc1ccc(OCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.12492133,19304 -114922,O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.5066036,3353 -114926,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.09867655,21077 -114988,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1,0,0.25889814,10541 -114999,O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2cc(Cl)ccc12,1,0.6975881,1016 -115007,Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3C)s2)no1,0,0.29867,8723 -115010,Cc1ccccc1OCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15119882,17404 -115011,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnnn1-c1ccc(O)cc1,0,0.18084721,15284 -115013,CN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1,0,0.39905822,5594 -115028,CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.17794356,15484 -115029,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.1035336,20779 -115034,O=C(O)COc1ccccc1-c1ccccc1,0,0.23665266,11702 -115059,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.30617657,8392 -115060,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.21803398,12846 -115080,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1,0,0.09796798,21136 -115084,O=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccccc12,0,0.67799884,1191 -115092,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.041562393,23354 -115097,Oc1ccc(-c2nc3ccccc3s2)cc1,0,0.5980031,2024 -115112,Cn1cnnc1Sc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.69896764,1004 -115145,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1O,0,0.24274509,11348 -115159,COCCCN(C(=S)NC(=O)C(C)(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21454482,13072 -115162,CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.26103118,10424 -115169,C=CCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.06400926,22875 -115174,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(OC)cc2)n1,0,0.15881044,16819 -115177,Cc1c(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15838836,16858 -115203,Cc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1,0,0.8445906,223 -115213,O=C(O)CC1NCCc2ccccc21,0,0.17823255,15464 -115214,O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1,1,0.93075407,25 -115223,Cc1c(O)ccc(-c2n[nH]c(C(=O)O)c2-c2nc3ccccc3s2)c1O,0,0.69278765,1054 -115229,COc1ccc2[nH]c(=O)c(CNc3ccc(C)cc3C)cc2c1,0,0.6831768,1142 -115238,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1O,0,0.1393011,18311 -115247,Cc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n1,0,0.3994401,5577 -115252,COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC,0,0.31584954,8042 -115254,Cc1ccccc1OCC(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.4973057,3530 -115260,COc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1,0,0.1969701,14201 -115261,CC(C)C(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.10123921,20931 -115268,Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O,0,0.7841553,473 -115278,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1,0,0.08203859,22104 -115318,Cc1ccc(S(=O)(=O)C2C3CCCC2C3Cl)cc1,0,0.26664189,10105 -115322,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.33074164,7532 -115324,COc1ccc(C(=O)CSc2[nH]c(=O)cc(C(F)(F)F)c2C#N)cc1,1,0.5618932,2514 -115334,CCOP(=O)(OCC)c1cc(CC)ccc1O,0,0.22645892,12317 -115341,Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12,0,0.6471204,1499 -115342,CC(C)c1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.6038952,1951 -115348,Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0,0.60486543,1939 -115357,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1O,0,0.44136474,4620 -115359,O=C(O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.33913293,7236 -115366,N/C(=N\O)c1ccncc1,0,0.16141385,16643 -115385,Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1,0,0.6928415,1053 -115397,CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)=C\c1ccccc1,0,0.69029576,1079 -115416,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OCC,0,0.59845465,2021 -115420,CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12,0,0.08974256,21645 -115432,CCOc1cc(/C=N/Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O,0,0.9048932,54 -115433,COc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O,0,0.85329837,191 -115462,O=C(O)c1cccc(NC2=Nc3cccc4cccc2c34)c1,0,0.71444625,897 -115465,CCCCC(=O)NC(=O)NC(c1ccccc1)c1ccccc1,0,0.34350854,7116 -115470,Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1,0,0.3933359,5751 -115472,CC(C)=CCC(C)(C)/C=N/NC(N)=O,0,0.37179792,6308 -115478,CC(=O)NC(CC(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.12667081,19173 -115495,CC(C)C(O)(C(=O)NNc1ccccc1)C(C)C,0,0.23247115,11943 -115503,O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1,0,0.1984611,14093 -115506,COc1ccc(Nc2ccc(OC)cc2)cc1,0,0.46119082,4184 -115513,COc1ccc(C=O)cc1CSc1ccccn1,0,0.42995748,4866 -115528,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.13374962,18682 -115534,COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccc(Br)cc1,0,0.46292964,4155 -115548,O=c1c2ccccc2ncn1Cc1ccccc1,0,0.3389947,7241 -115564,CCOC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.264219,10238 -115566,N#Cc1cc(-c2ccccc2)nc(NN)n1,0,0.47739384,3874 -115569,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC,1,0.8795706,108 -115571,COc1ccccc1Oc1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.44894475,4451 -115579,COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O,0,0.80383813,382 -115595,Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1,1,0.78693795,455 -115603,Cc1cc(C)n2nc(C(=O)N/N=C/c3cccc(Cl)c3)nc2n1,0,0.24353212,11314 -115605,CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(C)cc1,0,0.31322974,8129 -115621,O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1,0,0.117754176,19829 -115635,CNC1(c2nnnn2-c2c(C)cccc2C)CCOC(C)(C)C1,0,0.20025457,13965 -115679,CC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.53885406,2871 -115690,CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.3061701,8394 -115723,Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1,0,0.5808805,2246 -115745,CC1(C)C2CCC1(C)C(OC(=O)C[n+]1ccccc1N)C2,0,0.26469827,10215 -115763,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.09688918,21201 -115771,Cc1ccc(/C=C/C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.38145372,6049 -115776,Nc1c(Cl)ncnc1NCCc1ccc(O)cc1,0,0.5089806,3324 -115784,CCn1c(SCC#N)nc2ccccc2c1=O,0,0.3386762,7254 -115788,CC(C)c1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.60483897,1941 -115798,CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccc(C(=O)O)cc2)c1,0,0.49247313,3615 -115812,O=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.48922998,3670 -115815,Cc1c(O)ccc2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc12,0,0.45279157,4351 -115850,O=C(c1c[nH]c2ccccc12)C(F)(F)F,0,0.18742354,14837 -115859,COC(=O)C(=C/C=C/c1ccco1)C(=O)OC,0,0.6739952,1221 -115892,C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1ccc([N+](=O)[O-])cc1,0,0.708462,933 -115896,C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.64770144,1484 -115907,COc1ccc(CCn2c(-c3ccc(F)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1OC,0,0.3398918,7219 -115913,CC1=C([N+](=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1C,0,0.31811336,7956 -115920,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O,0,0.3749256,6221 -115928,CC(=O)N/C(N)=N/c1nc(=O)c2ccccc2s1,0,0.23948194,11536 -115932,CC(SC(=S)N1CCCC1)C(=O)c1cc(Br)ccc1O,0,0.15016955,17474 -115936,Cc1ccc2cc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.4631053,4152 -115945,Cc1cccn2c(=O)c3c(nc12)N1CCCCC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O,0,0.24170278,11404 -115962,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1,0,0.19697261,14200 -115980,CCn1nc(C)c(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1C,0,0.29181725,9025 -115982,Nc1nonc1N/N=C\c1ccccc1,0,0.3047432,8452 -116004,CC1CC(C#N)N(N(C)C)C1=C(C#N)C#N,0,0.31711435,7994 -116020,COc1ccccc1C1=NOC(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)C1,0,0.23828305,11605 -116031,COc1ccc2cnn(-c3ccc(OC(F)(F)Cl)cc3)c(=O)c2c1OC,0,0.36890632,6391 -116039,COc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1,0,0.30593002,8402 -116059,Cc1cc(N/N=C/c2ccccc2)nc(N2CCOCC2)n1,0,0.4829499,3773 -116092,FC(F)(F)c1nc2ccccc2[nH]1,0,0.22877581,12171 -116100,Cc1c(N2C(=O)CSC2c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.2513832,10899 -116103,CC(C)Oc1ccc(CCC(=O)NNC(=S)Nc2ccccc2)cc1,0,0.4794071,3844 -116105,N#CCCC(CCC#N)C1=NCCc2ccccc21,0,0.22384076,12488 -116119,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.11994467,19677 -116158,COc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1,0,0.4464771,4505 -116172,NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21,0,0.32655078,7662 -116177,Cc1ccc(S(=O)(=O)c2c(N)n(CCCN(C)C)c3nc4ccccc4nc23)cc1,1,0.83746284,254 -116187,CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.40543738,5414 -116190,CCOP(=O)(OCC)C(NC(=O)NC)C(N)=O,0,0.09799097,21132 -116195,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.10450757,20719 -116207,COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)cc1,0,0.2661032,10131 -116225,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1,0,0.2817391,9421 -116234,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.2424387,11367 -116243,COc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c(OC)c1,0,0.69862586,1006 -116248,Cc1ccc2c(c1)C1(C)C(C(C)(C)N2C=O)C1(Cl)Cl,0,0.4531789,4343 -116254,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.22209513,12587 -116259,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.06132412,22950 -116264,CCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.37549078,6208 -116281,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O,0,0.123890385,19380 -116285,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.146982,17705 -116292,CCNc1nc(NC(C)C)nc(N(C)C#N)n1,0,0.26125464,10405 -116301,C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O,0,0.117363505,19860 -116333,COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC,0,0.5416421,2825 -116340,COCC(=O)NC1CCCCCC1,0,0.13845478,18374 -116351,Cc1ccc(-c2ccc(C(=O)O)o2)cc1Cl,0,0.261249,10406 -116352,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)n1,0,0.46537971,4114 -116371,N/C(=N\OC(=O)COc1ccccc1)c1ccncc1,0,0.13624759,18519 -116372,COCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.23003022,12101 -116384,COC(=O)CCSC(=S)N1CCOCC1,0,0.07733266,22331 -116389,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccc(Br)cc1,0,0.41740504,5143 -116390,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O,0,0.22898172,12160 -116416,COc1ccc(OC)c(Nc2nc(NCCC(C)C)nc(N)c2[N+](=O)[O-])c1,0,0.5767906,2290 -116439,N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2,0,0.59086823,2134 -116440,CSc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN)cc1,0,0.25097227,10920 -116442,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.24592085,11185 -116451,CCOC(=O)c1cnc2c(C)cccc2c1Nc1cccc(C(=O)O)c1,0,0.2978903,8753 -116482,CCC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F,0,0.14615214,17779 -116499,Cc1nn(C(C)C(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.3290738,7577 -116529,CCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.4376067,4701 -116530,COc1ccc2[nH]c3c(c2c1)CCC/C3=N\N,0,0.55210257,2657 -116589,CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C,0,0.4156504,5181 -116593,CCN(CC)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.8239441,293 -116598,COC1=CC(=Cc2c(N)n3c(-c4ccccc4)csc3nc2=O)C=C(OC)C1=O,1,0.8827994,98 -116604,CCOc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1,0,0.23101972,12042 -116606,CC(C)(C)C1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.27004045,9933 -116624,CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21,0,0.2874053,9188 -116629,CC(C)N(C1=CC(=O)OC12CCCCC2)C(C)C,0,0.21796468,12848 -116665,CN(C)C(=S)SCCn1c(N)nc(N(C)C)nc1=O,0,0.21360229,13129 -116683,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.36981034,6366 -116691,COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1,0,0.19411042,14393 -116696,Cc1ccc2oc(=O)c(/C=C(\O)C(C)(C)C)nc2c1,0,0.6874403,1110 -116729,Cc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.62506336,1723 -116732,Cn1c(N)nc2ccccc2c1=O,0,0.26251176,10331 -116743,COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1,0,0.5275023,3032 -116763,C=CCOC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.24353805,11312 -116809,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(F)cc1,0,0.6735205,1226 -116814,CNC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.1409567,18172 -116832,CCN(CC)C(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.28420112,9320 -116849,COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O,0,0.29198033,9013 -116852,O=C(CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)NCCO,0,0.16028854,16725 -116882,CC1=CC(C)(C)N2C(=O)C(=Nc3ccc(O)cc3)c3cccc1c32,0,0.7863737,458 -116885,CCC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.11055387,20354 -116886,Cc1ccc(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c(O)c1C,0,0.57978624,2261 -116888,CCC(C)[C@H](NC(=O)NCc1ccc(OC)c(OC)c1)C(=O)O,0,0.1021043,20873 -116889,O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccc(F)cc1,0,0.09586803,21278 -116893,C/C(CCC1CC(C)OC1=O)=N\NC(N)=S,0,0.21577951,12980 -116897,CCC(C)[C@H](NC(=O)N1CCC(C)CC1)C(=O)O,0,0.048639845,23262 -116899,Cc1nc(N2CCOCC2)nc(N2CCCCC2C)c1[N+](=O)[O-],0,0.23963009,11529 -116909,Cc1cc(Nc2cccc(F)c2)nc(N2CCOCC2)n1,0,0.3156329,8052 -116913,O=C/C=C/c1coc2ccc3ccccc3c2c1=O,0,0.8108342,355 -116936,O=C(CNCc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.22428313,12451 -116942,CC(=C\C(=O)O)/C(=C/c1ccco1)C(=O)O,0,0.43191785,4824 -116947,O=C(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.46985778,4020 -116966,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3ccccc3)=NO2)s1,0,0.5110018,3296 -116967,CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.26113567,10416 -116976,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1,0,0.43801165,4693 -116977,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1,0,0.6292192,1677 -116998,C=CCNC(=O)C12CCC(C)(C(=O)[C@H]1Br)C2(C)C,0,0.32993606,7550 -117012,O=C(COC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1,0,0.18403955,15043 -117028,CC(=C/C(=O)O)/C(=C\c1ccc(Br)o1)C(=O)O,0,0.45812792,4244 -117034,CCOc1ccc(-c2cnc3ccccc3n2)cc1,0,0.51687676,3210 -117038,NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(C(N)=O)c1,0,0.34628856,7034 -117041,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n[nH]1,0,0.5141811,3245 -117072,CC12CCC(C(=O)N3CCCCC3)([C@H](Br)C1=O)C2(C)C,0,0.2107971,13313 -117084,COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1,0,0.20195878,13854 -117098,Cc1sc2ncnc(SCC(=O)c3ccc(O)cc3O)c2c1C,0,0.75094503,677 -117113,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc[nH]1,0,0.49246284,3616 -117120,O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.49408087,3583 -117142,N=c1ccn(Cc2ccc(F)cc2)cc1,0,0.37458953,6235 -117143,CN1CCc2c(sc(/N=C/c3cc(C(C)(C)C)ccc3O)c2C#N)C1,0,0.82703274,280 -117152,Cc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1F,0,0.26308268,10298 -117155,CCCCCC1CC(CC/C(C)=N/NC(N)=O)C(=O)O1,0,0.110107735,20373 -117180,CN(CCN(C)C(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1,0,0.3242169,7745 -117209,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1,0,0.5023952,3427 -117218,O=C1/C(=C/c2cccc(O)c2)SC(=S)N1CC1CCCO1,0,0.60350585,1957 -117233,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)/C=C\c1ccccc1,0,0.15658297,17006 -117237,COc1ccccc1P(=O)(c1ccccc1)c1ccccc1NC(C)=O,0,0.4636707,4146 -117264,C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O,0,0.84967875,207 -117281,COC(=O)c1ccccc1OP(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.45629323,4283 -117291,CC1(/[N+]([O-])=C\c2ccccc2F)CCCCC1=O,0,0.23562098,11760 -117315,O=C(COc1ccc(F)cc1)c1c(O)cc(O)cc1O,0,0.49682724,3540 -117330,Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccc(Cl)cc2)c1C(=O)O,1,0.85158455,197 -117336,N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.62473005,1727 -117344,CC(Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC(N)=O,0,0.35059434,6908 -117355,COc1ccc2nc(SCCC(=O)O)cc(C)c2c1,0,0.32692698,7646 -117359,CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O,0,0.1736234,15805 -117368,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.038425524,23382 -117375,COC(=O)C1C(C(=O)OC)C1(c1ccccc1)c1ccccc1,0,0.2873389,9192 -117390,CC(=O)c1cccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.07019818,22639 -117424,CC(C)(CO)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.2751807,9716 -117427,CN(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.26106572,10423 -117443,CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O,0,0.15715982,16964 -117444,CCOC(=O)c1c(NCCN(C)C)c2ccccc2[nH]c1=O,0,0.27226135,9838 -117454,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CC1CCCO1,0,0.37371275,6268 -117462,C=CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCC=C,0,0.30308416,8522 -117472,CC(C)NC(=O)c1onc(CSc2ccccn2)c1C(=O)NC(C)C,0,0.13989028,18263 -117477,O=C(Nc1c(C(=O)O)[nH]c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.21970598,12742 -117530,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.085459724,21887 -117565,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3C)cc2)cc1,0,0.671948,1239 -117569,Cc1ccc(-c2nnc(SCC(=O)NC3CC3)n2N)cc1,0,0.07870613,22261 -117592,O=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,0,0.13404624,18661 -117672,CCN1C/C(=C/c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1,0,0.59476364,2071 -117697,COc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.61972356,1780 -117703,CCCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)c1,0,0.6145374,1832 -117735,N#Cc1c(-c2cccnc2)cc(-c2ccccc2)nc1N,0,0.78539026,465 -117766,Nc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]c1=O,0,0.3721965,6300 -117776,O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4,0,0.6139679,1837 -117777,CN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,0,0.28442883,9313 -117783,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1Cl,0,0.06915541,22676 -117793,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1[N+](=O)[O-],0,0.2970684,8786 -117808,CCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1,0,0.10048644,20978 -117815,COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1,0,0.39756888,5641 -117822,CC#CC[N+](C)(C)CCCCCC,0,0.38398752,5988 -117828,COc1cccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)c1,0,0.15790965,16898 -117874,Cc1ccsc1/C=N/n1cnnc1,0,0.104471855,20722 -117886,Cc1cc(N2CCC(C)CC2)nc(-c2ccccc2O)n1,0,0.6406317,1553 -117889,Cc1cc(N/N=C/c2ccccc2O)nc(N2CCOCC2)n1,0,0.58873934,2157 -117890,Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1,0,0.7202855,859 -117905,CC(C)c1ccc(N)c(S(=O)(=O)O)c1,0,0.31454122,8086 -117922,Cc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1,0,0.5942984,2079 -117949,O=C(N/N=C/C=C/c1ccccc1)c1ccccn1,0,0.41351113,5223 -117956,COc1ccccc1N=Nc1c(C)noc1C,0,0.2670887,10082 -117958,O=C1CCC/C1=C/Nc1cccc(F)c1,0,0.38156295,6046 -117971,Cc1cc(C)c2c(C)[nH]nc2n1,0,0.2951647,8866 -117978,Cc1cc(C(=O)N/N=C/c2ccncc2)c(C)o1,0,0.42694333,4937 -117979,COc1cc(C(=O)Nc2ccncc2)c([N+](=O)[O-])cc1OC,0,0.28849924,9145 -117995,NC(=O)C1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1,0,0.23025294,12086 -118002,COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.65933603,1356 -118004,O=C1CCCC2=C1Sc1ccc(Cl)cc1N2,0,0.5693853,2400 -118008,COC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.73063993,788 -118020,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.13420643,18650 -118049,Cc1cccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)n1,0,0.5809666,2245 -118082,COc1ccc(CC(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)cc1OC,0,0.59162766,2124 -118087,CCC(C)n1c(O)c(C=NCc2cccnc2)c(=O)[nH]c1=S,0,0.2955246,8848 -118091,Cc1cc(OCc2nc3ccccc3s2)ccc1N,0,0.68811977,1104 -118092,CC1Cc2ccccc2N1S(=O)(=O)c1cnc(Cl)c(Cl)c1,1,0.57610285,2298 -118099,COc1ccc(CCn2c(O)c(C=Nc3cccc(F)c3)c(=O)[nH]c2=O)cc1OC,0,0.26511234,10192 -118103,COc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.51262766,3274 -118117,CC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.3462955,7033 -118129,Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN,0,0.62498766,1725 -118149,O=C(O)CNC(=O)CCCn1nnc2ccccc2c1=O,0,0.046750918,23297 -118153,CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.418491,5114 -118158,COc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1OC,0,0.48370492,3759 -118160,c1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1,0,0.4735303,3956 -118176,COc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.3933635,5750 -118199,O=C(N/N=C/C(Br)=C/c1ccccc1)c1cnccn1,1,0.74491537,712 -118209,Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1,0,0.42369837,5007 -118224,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC,0,0.6658541,1293 -118232,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC,0,0.4021173,5503 -118235,COc1ccc(C(=O)/C=C/Nc2ccccn2)c(OC)c1,0,0.6508599,1443 -118242,CSCC[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.19457011,14357 -118250,CCOc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1,0,0.45854092,4233 -118251,CN(C)NC(=O)c1cccc(Cl)c1,0,0.17115214,15948 -118254,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(Br)c1,0,0.35413763,6818 -118258,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1,0,0.44989178,4429 -118260,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCCO)c(=N)c32)cc1OC,0,0.637387,1585 -118273,CC(C)CCC(CC(C)O)C(=O)NNC(=S)Nc1ccccc1,0,0.2550643,10721 -118292,CCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.20398526,13726 -118297,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1,0,0.108297504,20487 -118354,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1,0,0.25828606,10572 -118375,COC(=O)c1ccc(N=C(c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.45497194,4305 -118377,FC(F)Oc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1,0,0.49618658,3550 -118384,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccccc1,0,0.3022815,8566 -118392,CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(F)cc1,0,0.6299532,1673 -118394,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)CCl)CC2)=C(O)C1,0,0.16821687,16160 -118424,CC(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1,0,0.34109122,7183 -118425,CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O,0,0.38868797,5867 -118435,COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1,0,0.6031698,1961 -118437,CNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.24823026,11076 -118441,Cn1cccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1,0,0.13835292,18386 -118455,CCCCOc1ccc(-c2c(C#N)c(N)[nH]c(=S)c2C#N)cc1,0,0.7670046,571 -118464,CC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C2C(C)=NN=C2CC1(C)O,0,0.2885513,9143 -118466,COC(=O)c1ccccc1-c1ccc(/C=N/NC(N)=O)o1,0,0.41766658,5136 -118492,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1,0,0.36014894,6637 -118514,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccco1,0,0.08850591,21722 -118519,CCC(CC)c1nn2c(N)c(/C=C3\C(C)=Nc4ccccc43)c(=O)nc2s1,1,0.8313871,266 -118527,Cc1ccccc1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.13602278,18531 -118558,Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.18670794,14881 -118562,Cc1nc(OCC(C)C)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.6370942,1591 -118581,C=CCN1C(=O)C(C)NC1=S,0,0.22319436,12518 -118583,CCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1,0,0.44335884,4579 -118589,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccccc1Cl)c(C)n2C,0,0.64827144,1476 -118596,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S,0,0.6749166,1215 -118604,CC(C)Cc1nc2oc3c(NCC(C)O)ncnc3c2c2c1CCCC2,0,0.7158749,890 -118608,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C)o1,0,0.6886446,1096 -118612,CCC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2,0,0.123813145,19383 -118625,COCC1=C(C(=O)OC)C(c2ccco2)n2ncnc2N1,0,0.15557173,17082 -118627,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.4344613,4770 -118634,CCOC(=O)C(=O)N1c2ccccc2C(N(C(=O)C(=O)OCC)c2ccccc2)CC1C,0,0.27845335,9572 -118670,NC(CO)C12CC3CC(CC(C3)C1)C2,0,0.37377697,6266 -118729,CCCCN(CCCC)CC(O)Cn1c2ccccc2c(=O)c2ccccc21,1,0.67171156,1241 -118734,CC1(C)CC(=O)c2cnc(NC(=O)CSC(=S)N3CCCCC3)nc2C1,0,0.1247378,19316 -118746,CN(C)CC#CCn1c2ccccc2c2ccccc21,0,0.38113797,6057 -118766,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1Cl,0,0.30196226,8584 -118767,CCCC1=C(C(=O)OCC)C(c2cccnc2)n2nc(C)nc2N1,0,0.09220232,21497 -118783,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1F,0,0.3194547,7910 -118789,COC(=O)N/N=C(\C)c1cccs1,0,0.19840041,14098 -118797,COC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.27476954,9740 -118812,CCC(=NCCc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.27436996,9755 -118819,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1,0,0.5605124,2536 -118836,S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2,0,0.5619777,2509 -118849,Cc1cc(C)c2nc(Cl)c(Cl)nc2c1,0,0.6475747,1489 -118854,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1Br,0,0.39649028,5672 -118882,CCCn1nnc(NC(=O)C(C)C)n1,0,0.10289116,20816 -118883,O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1,0,0.76075995,603 -118892,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,0,0.45804057,4247 -118909,C/C(=N\NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.2794996,9522 -118912,CC(C)OC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.11334737,20149 -118917,Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.16333033,16511 -118930,CCOc1ccc(N=Cc2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)cc1,0,0.29299673,8952 -118932,CC(=O)NCCc1c[nH]c2ccc(OCC(O)CNC(C)(C)C)cc12,0,0.24021149,11500 -118953,Cn1c(N)c(N=O)c(=O)n(C)c1=O,0,0.20105976,13915 -118960,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)OC(C)(C)C)o1,0,0.5466881,2745 -118993,COCCN(CCOC)C(=O)N1CCOCC1,0,0.056942,23078 -118998,O=C1NC(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1,0,0.30042684,8643 -119023,COc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1,0,0.36681902,6449 -119025,CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1CCc1ccccc1,0,0.38176996,6040 -119026,Nn1c(SCc2ccccc2F)nnc1-c1ccccn1,0,0.19530615,14299 -119027,Cc1cc(C)n(C(=O)COc2ccccc2[N+](=O)[O-])n1,0,0.10688572,20592 -119028,CC(C)CC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.24275883,11347 -119046,O=C(O)c1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.53592944,2922 -119048,CCCCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.22856675,12190 -119051,COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O,0,0.178494,15447 -119066,Cc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl,0,0.21601169,12970 -119078,CCCCOP(=O)(OCCCC)C(O)c1ccc(F)cc1,0,0.23014101,12093 -119109,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCCCC4)c3)cnc12,0,0.6449248,1517 -119119,Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)n[nH]1,0,0.50597847,3363 -119123,Cc1cc(C)c(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)c(C)c1,0,0.24270818,11352 -119134,Cc1cccc(CSc2nnc(-c3cnccn3)n2C)c1,0,0.16496661,16399 -119137,COc1ccc(NC(=O)CSc2ccccn2)c([N+](=O)[O-])c1,0,0.14162782,18118 -119185,Cc1cc2ccc3ccccc3c2cc1CN(C)C,0,0.6600293,1350 -119188,COC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.52244556,3114 -119189,Cc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1,0,0.2525932,10836 -119215,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(OC)c1,0,0.25722513,10623 -119227,COc1ccc(C(CCNCc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1,0,0.7374141,755 -119268,COC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.5904755,2140 -119271,Cc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1,0,0.4294089,4877 -119295,CC(C)c1ncc(C(O)c2ccccc2)n1C,0,0.35464102,6805 -119338,COc1ccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1OC,0,0.25137928,10900 -119349,Cc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1,1,0.59565246,2059 -119353,Cc1cc(C)n(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1,0,0.2995177,8683 -119358,COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,0,0.55901337,2562 -119371,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21,0,0.5883984,2164 -119381,CCN(CC)Cc1ccccn1,0,0.2115618,13265 -119386,Cc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1,0,0.5709265,2371 -119396,Cc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2cc2ccccc21,1,0.55007046,2685 -119420,COc1ccccc1CC(=O)O/N=C(\N)c1ccccn1,0,0.17941806,15385 -119443,NC(=O)CCn1cnc2ccccc21,0,0.12995858,18924 -119451,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)OCCN(C)C)cc1,0,0.18290141,15137 -119457,CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.42559263,4967 -119467,COCCOn1c(SCCOC)nc2ccccc2c1=O,0,0.18239538,15171 -119478,Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1,0,0.35601464,6762 -119487,O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(F)cc1,0,0.67929584,1179 -119511,Cc1ccc(OCc2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.4620284,4171 -119558,COc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1,1,0.7816007,494 -119595,CCC(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,0,0.2418644,11398 -119602,CC(=NCCC1=CCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.17574196,15646 -119615,CC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C,0,0.30855793,8321 -119641,Cc1cc(Cl)ccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.31138194,8216 -119649,CCN1CCN(Cc2cc(=O)oc3ccc(C)cc23)CC1,0,0.29239035,8984 -119650,Cn1c(O)c(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c(=O)n(C)c1=O,0,0.47724065,3876 -119664,Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3C)S2)cc1C,1,0.8375767,253 -119703,CC1(/[N+]([O-])=C/c2ccc(Cl)cc2Cl)CCCCC1=O,0,0.6088812,1892 -119738,N#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21,0,0.60057944,1994 -119747,COc1ccccc1-n1c(O)c(C=NCc2ccccn2)c2ccccc2c1=O,0,0.5968182,2040 -119753,CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1,0,0.19905531,14050 -119765,C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2c(c1)OCCO2,0,0.7770025,519 -119769,CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,0,0.46525288,4117 -119778,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.22892578,12162 -119780,CN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1,0,0.27088496,9896 -119827,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2cccnc2)CO1,0,0.5239587,3086 -119835,COc1cc(/C=C2\CCOC2=O)cc(OC)c1OC,0,0.55604213,2607 -119845,CC(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.18829224,14779 -119857,CCCCOC(=O)c1cc(Cl)c(O)c(OC)c1,0,0.30554253,8415 -119862,O=[N+]([O-])c1cccc(/C=C/c2ccccn2)c1,0,0.7569966,632 -119879,O=C(NC1CCCCC1)c1cc2ccccc2cc1O,0,0.3936711,5741 -119885,COC(=O)Cc1[nH]c(=S)[nH]c1C(=O)OC,0,0.18764703,14822 -119887,O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,0,0.26763844,10057 -119909,COC(=O)Cc1[nH]c(=O)[nH]c1C(=O)OC,0,0.11158197,20279 -119916,CC(=O)/C=C(\C)Nc1ccccc1O,0,0.27235776,9836 -119927,CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.2973209,8771 -119945,CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21,0,0.30692708,8371 -119956,N#CCc1nn(-c2ccccc2)c2ncnc(N)c12,0,0.38767406,5900 -119959,O=C1NC(=O)C2(CCc3ccccc32)N1,0,0.24057843,11472 -119987,CC(C)NC(=O)c1ccc(C(C)C)cc1,0,0.29758543,8761 -119992,CC(C)COC(=O)NC1c2ccccc2Oc2ccccc21,0,0.35094637,6895 -120005,COc1cc(I)ccc1[As](=O)(O)O,0,0.24690247,11135 -120013,CC(C)(C)c1ccc(OCC(=O)O)cc1,0,0.22385041,12486 -120040,CCCCCCCC1(C)NC(=O)NC1=O,0,0.26081002,10433 -120048,O=C(O)C(c1ccccc1)C1(O)CCCCC1,0,0.19915909,14044 -120061,COC(=O)Cc1[nH]c(Cl)nc1C(N)=O,0,0.1748276,15708 -120085,CCCSc1cc(Cl)nc(N)n1,0,0.22200564,12591 -120092,CCCCCC(=O)C(=O)c1ccc(O)cc1O,0,0.24648932,11158 -120122,CCN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,0,0.15583707,17068 -120136,CCC(CC)NCCOC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20423329,13715 -120143,Oc1cccc(NC(=S)Nc2ccccc2)c1,0,0.32560027,7694 -120147,C=CCNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.15452702,17151 -120158,N#CN=C(N)c1ccccc1,0,0.19634002,14243 -120196,CNc1ccn(C2CCCO2)c(=O)n1,0,0.14624988,17766 -120207,COC(=O)c1cncc(C)c1,0,0.19977568,13994 -120212,C#CCNc1ccc(C(=O)OCC)cc1,0,0.22404048,12472 -120232,Cc1ccccc1NC(=O)Oc1cccc(OC(=O)c2ccccc2)c1,0,0.41676617,5153 -120240,Cc1ccc(-n2c(O)c(C=N)c(=O)n(-c3ccc(C)cc3)c2=O)cc1,0,0.63412243,1629 -120243,O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl,0,0.67485356,1217 -120250,O=C(Nc1ccc(F)cc1)OCCOc1ccc(Br)cc1,0,0.39552093,5694 -120253,CC(C)(C)N1CC(OC(N)=O)C1,0,0.16094172,16677 -120267,CCOC(=O)Nc1c2ccccc2nc2ccccc12,0,0.50608015,3362 -120280,Cn1c(CO)cnc1-c1ccccc1,0,0.17811918,15471 -120294,N#C/C(=C\c1cccnc1)c1ccc(Br)cc1,0,0.5773709,2284 -120303,N=Cc1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O,0,0.6167474,1810 -120304,CCOC(=O)C1CC(C)=C(C)CC1C(=O)O,0,0.15654975,17010 -120305,Cc1ccn(C)c(=N)c1,0,0.2301789,12089 -120378,CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1,0,0.8254558,286 -120380,Nc1ccc(N=Nc2ccccc2Cl)c(N)n1,0,0.49085087,3638 -120406,CSc1cccc(NC(=O)N2CCN(C)CC2)c1,0,0.13027366,18905 -120418,CCOC(=O)CC(=O)NC(C)(C)CCCCC(C)(C)NC(=O)CC(=O)OCC,0,0.11188644,20251 -120432,COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2,0,0.32777277,7624 -120478,CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1,0,0.9118743,48 -120485,C[As](=O)(O)c1cccc(C(=O)O)c1,0,0.1381317,18396 -120521,Nc1nc(Nc2ccccc2Cl)cc(=O)[nH]1,0,0.33614427,7333 -120528,CC(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c(Cl)c1,0,0.75110996,676 -120563,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.22221142,12580 -120566,C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5,0,0.2232272,12514 -120577,COc1ccc(Nc2cc(C)nc(N)n2)cc1,0,0.38495958,5961 -120594,CCOP(=O)(OCC)/C(C#N)=C/c1ccoc1,0,0.41876224,5108 -120606,CCCCOC(=O)c1cccnc1,0,0.2055337,13633 -120616,Cc1ccc(Cl)cc1NC(=O)N(C)CCO,0,0.12675706,19167 -120624,C#CCSc1nnnn1-c1ccc(Br)c(C)c1,0,0.21295194,13175 -120627,COc1cc(CCC(=O)O)on1,0,0.13710895,18469 -120675,CN(C)S(=O)(=O)c1ccccc1N=C=S,0,0.23160134,12005 -120679,CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC,0,0.12205665,19522 -120683,C#Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3127983,8149 -120713,O=[N+]([O-])c1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.4342406,4773 -120725,CC(=O)Oc1ccc(/C=C2/Oc3ccccc3C2=O)cc1,0,0.69804996,1014 -120729,CCC(=NCc1cc(OC)cc(OC)c1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.26657075,10110 -120735,COc1ccc2c(c1)c1ncn(CC3CCCO3)c(=O)c1n2C,0,0.32809702,7611 -120752,O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)nc1,0,0.14162096,18119 -120758,COC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.3326137,7463 -120774,COc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1,0,0.5987516,2016 -120795,CCCOc1ccc2nc(C)c(CCC)c(SC(=N)N)c2c1,0,0.47089255,3998 -120817,COc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccccc2)cc1,0,0.6466764,1502 -120868,Nc1nc(SCc2ccccc2)n[nH]1,0,0.14024676,18227 -120886,Cn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(C)c1=S,1,0.59866035,2018 -120893,CCC(C)[C@H](NC(=O)NCCCOC(C)C)C(=O)OC,0,0.090004615,21636 -120901,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)c(OC)c1,0,0.24370117,11303 -120910,O=[n+]1cc(-c2ccc(Cl)cc2)n([O-])c2c1CCC2,0,0.40880284,5331 -120926,COCCNC(=O)/C(C#N)=C/c1cccs1,0,0.36531064,6504 -120932,CCCOc1ccc(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.8621499,155 -120935,C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.20516562,13660 -120991,Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.4640535,4137 -121011,O=[N+]([O-])c1cc2cccnc2c2ncccc12,0,0.4915325,3629 -121025,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccncc1)OCO2,0,0.3130425,8141 -121026,Cc1cccc2cc(/C=N/NC(=O)c3ccncc3)c(Cl)nc12,0,0.7824549,486 -121051,COC(=O)Nc1nnc(-c2ccco2)s1,0,0.2264085,12322 -121052,O=C(O)Cn1cnc2c(=S)nc[nH]c21,0,0.16098663,16672 -121059,CC(=NCCN1CCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.106240794,20633 -121074,COc1ccc2nc(/C=N/NC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c1,0,0.42182723,5049 -121088,CCCCSc1cc(=O)[nH]c(N)n1,0,0.15123565,17400 -121109,COCCn1c(-c2ccc(C)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.35552722,6779 -121113,Nc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1,0,0.2695645,9956 -121139,Nc1cccc2ccc([As](=O)(O)O)cc12,0,0.36680785,6450 -121165,O=C(NC(=S)Nc1ccc(Br)cn1)c1cccnc1,0,0.18872464,14753 -121172,O=C1CC2(CC(c3ccc(Cl)cc3)=NO2)C(=O)N1c1ccccc1,0,0.46705922,4078 -121181,N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2ccco2)c2ccccc21,0,0.6710898,1246 -121192,Cc1cccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)c1,0,0.25602126,10670 -121215,Cc1cc(C)c2c(CN3CCOCC3)cc(=O)oc2c1C,0,0.29977712,8663 -121226,N#Cc1nc(COc2cccc(Cl)c2)oc1NCCN1CCOCC1,0,0.44892323,4454 -121233,N#Cc1nc(-c2ccco2)oc1NCc1ccccc1Cl,0,0.61046606,1871 -121259,COC(=O)c1nc[nH]c1C(=O)OC,0,0.22567323,12362 -121262,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.22268973,12552 -121271,Cc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)cc1,0,0.6554145,1395 -121272,O=C(/C=C/c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.40109736,5529 -121284,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC,0,0.34909558,6958 -121296,C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.29407418,8909 -121321,Cc1ccc(N=Nc2ccc(N)cc2C)c(S(N)(=O)=O)c1,0,0.4644766,4133 -121329,CN1C(=O)/C(=C\c2ccco2)N=C1c1ccc(Cl)cc1Cl,0,0.7596679,612 -121337,O=c1c2c3c(sc2nc(NCCOCCO)n1Cc1ccco1)CCCCC3,0,0.6748583,1216 -121351,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1,0,0.5435556,2789 -121374,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1,0,0.25163573,10880 -121413,CC(C)(C)Nc1nc(Cl)nc(NCc2ccccc2)n1,0,0.40886652,5329 -121414,O=C(Nc1cccc(Br)c1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2,0,0.68512964,1126 -121418,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.20482084,13682 -121419,Cn1c(O)c(C(=Nc2ccc(F)cc2)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.4758075,3906 -121422,O=C(CCl)NCCCN(C(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1,0,0.5930045,2101 -121425,CCOc1ccc(OCc2ccc(C(=O)NN)o2)cc1,0,0.44365436,4568 -121446,CC(C)CCNC(=O)C(=O)NCc1ccccc1,0,0.21663684,12941 -121459,Cc1nc(N2CCOCC2)nc(Oc2ccccc2)c1[N+](=O)[O-],0,0.31028113,8254 -121466,COC(=O)CC(CP(=O)([O-])CN(C)C=O)C(=O)OC,0,0.19372705,14419 -121467,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.15414512,17189 -121477,CCCCCCCCc1nc(SCC(C)=O)n[nH]1,0,0.1352188,18590 -121482,COc1c(C=O)c(CCN(C)C(=O)c2ccc(F)cc2)cc2c1OCO2,0,0.4981232,3512 -121498,COC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.34857488,6976 -121501,Cc1cc(SCC(=O)[O-])nc2ccccc12,0,0.26825204,10022 -121502,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1c(Cl)cccc1Cl,0,0.11938973,19720 -121526,CCN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.4414611,4616 -121546,Cc1cccc(NCC(=O)N/N=C\c2cccn2C)c1,0,0.21067652,13322 -121549,CCOC(=O)C1=NNC2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.15818381,16879 -121561,CCOC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.67001563,1256 -121571,O=C1NC(c2ccccc2Br)=N/C1=C\c1ccco1,0,0.696941,1020 -121582,CCON1C(=O)C(C)(C)N(OCC)C(=O)C1(C)C,0,0.18068093,15298 -121600,C(=N/Nc1ccc2nncn2n1)\c1ccco1,0,0.1768582,15560 -121606,COc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1,0,0.52510273,3069 -121608,CC(C)(C)C(=O)O/N=C(\N)c1ccc(Br)cc1,0,0.21481839,13057 -121609,O=C(COc1ccccc1)NNc1nc2ccccc2s1,0,0.35229257,6867 -121633,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.21916205,12783 -121674,CCCNc1nc(Cl)nc(NCc2cccnc2)n1,0,0.30187336,8588 -121682,CC(C)[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccc1,0,0.34630254,7032 -121702,COC(=O)c1ccc(N=CC2=C(O)CC(c3ccccc3)CC2=O)cc1,0,0.39781114,5636 -121707,COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1,0,0.702523,980 -121712,Nc1nnc(Cc2ccc(F)cc2)s1,0,0.21806608,12843 -121720,Nc1ccccc1S(=O)(=O)C(F)F,0,0.19520897,14311 -121722,CCCCCCCCCCCCOC(=O)C[N+](C)(C)C,0,0.33314946,7440 -121723,O=C([O-])c1ncc(Cl)c(Cl)c1Cl,0,0.3408579,7191 -121744,CCOC(=O)c1c(CN2CCC(C)CC2)n(C)c2cc(Br)c(OC)cc12,0,0.45877197,4230 -121761,Cn1c(O)c(C=NCCN2CCOCC2)c(=O)n(C)c1=S,0,0.45226106,4372 -121768,C=CCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.35982725,6644 -121769,CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21,0,0.3879608,5890 -121777,C=CCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC,0,0.50837535,3333 -121783,Cn1c(CN2CCN(CCO)CC2)c(C#N)c2ccccc21,0,0.23868844,11584 -121793,O=C(N/N=C/c1ccc(Br)s1)c1ccco1,0,0.29949173,8684 -121795,Cn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21,0,0.38954967,5838 -121796,COc1cccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.18228623,15178 -121816,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0.3196863,7899 -121839,Cc1ccccc1CN1C(=O)C(C)S/C1=N/N=C/c1ccco1,0,0.41846317,5116 -121855,COc1ccc(OC)c(/C=N/N=C(\N)c2nonc2N)c1,0,0.46481436,4128 -121881,COc1cc(Cl)c(CC(=O)c2c[nH]c3ccccc23)cc1OC,0,0.6624949,1331 -121884,Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)o1,0,0.4828276,3777 -121888,CCCCNc1nc(N)ncc1[N+](=O)[O-],0,0.1810329,15275 -121895,Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1,0,0.30368197,8494 -121907,Oc1ccc2c(ccc3[nH]cnc32)c1,0,0.573891,2333 -121916,Fc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.3367083,7309 -121928,Cn1c(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O,0,0.26553988,10165 -121949,CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,0,0.26230836,10339 -121967,CCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1,0,0.18138799,15249 -121997,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.35415956,6817 -122011,N#CC(C#N)=C1C(=O)N(CCN2CCOCC2)c2ccccc21,0,0.24105774,11446 -122013,O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.5811732,2243 -122019,CC(=O)N1CCCC1(C(=O)O)c1ccccc1,0,0.15027086,17466 -122024,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O,0,0.22758059,12254 -122054,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c(C)c1,0,0.44884098,4456 -122055,O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CCCC2=O,0,0.16170295,16624 -122056,O=P(Nc1nc2ccc(Cl)cc2s1)(c1ccccc1)c1ccccc1,0,0.85119104,200 -122066,CCCCCCn1c(O)c(/C=N/N2CCCCCC2)c(=O)[nH]c1=O,0,0.09013137,21631 -122075,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(N)=O)o1,0,0.122859254,19456 -122093,CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O,0,0.41026178,5299 -122101,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.22157398,12626 -122106,CN(C)CCCNC(=O)c1ccc(=O)[nH]n1,0,0.079287484,22233 -122116,CN(C)CCCNC(=O)c1ccccc1Oc1ccccc1,0,0.23418003,11840 -122147,CCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1,0,0.22613002,12335 -122169,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1,0,0.4503704,4417 -122194,COc1ccc(/C=N/NC(=O)CCn2cnc3ccccc32)cc1,0,0.47828892,3861 -122201,COc1ccc(OC)c(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1,0,0.34081295,7196 -122210,Cc1ccc(N=CC2=C(O)CC(c3ccccc3Cl)CC2=O)cc1,0,0.5457526,2757 -122213,CCc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.32396674,7757 -122215,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.228646,12183 -122224,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.19802953,14123 -122250,COc1ccc(CCn2cnc3c([nH]c4ccccc43)c2=O)cc1,0,0.4748833,3927 -122253,CN(CC(O)C[NH+]1CCOCC1)S(=O)(=O)[O-],0,0.14063315,18205 -122265,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O,0,0.13777667,18426 -122274,C=CCSc1nc(N)cc(=O)[nH]1,0,0.2193667,12769 -122283,COc1ccc(OC)c(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1,0,0.31040215,8251 -122291,CC(=O)c1ccc(-n2ccnc2)cc1,0,0.26362363,10266 -122303,CCN1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.33498797,7377 -122306,CC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1,0,0.38936663,5843 -122339,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccc(Cl)c1,0,0.5544937,2627 -122342,N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2,1,0.83249396,261 -122345,CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.59173226,2123 -122355,Cc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccco3)c2c1,0,0.31731892,7987 -122367,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Br)cc4[nH]3)cc2)nc(C)n1,0,0.62593865,1706 -122375,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Cl)cc4[nH]3)cc2)nc(C)n1,0,0.60322905,1960 -122379,CCCCC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.30253688,8555 -122439,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1,0,0.12686688,19157 -122441,CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1,0,0.16771059,16195 -122447,CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.183563,15078 -122454,Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C,0,0.566784,2437 -122508,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.06488521,22834 -122516,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1,0,0.11604609,19953 -122522,CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.09429133,21378 -122526,Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.54117745,2833 -122530,COC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC,0,0.23202357,11971 -122546,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)o2)cc1,0,0.16336025,16510 -122548,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3cccs3)n2)cc1,0,0.49320117,3600 -122554,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC,0,0.053384136,23169 -122575,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1,0,0.28846475,9147 -122579,Fc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1,0,0.15927093,16789 -122580,Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.20652106,13570 -122585,COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1,0,0.32213214,7817 -122586,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.32799822,7616 -122634,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.17332162,15826 -122640,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.45737636,4261 -122656,CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.26600718,10139 -122672,CCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1,0,0.18888405,14737 -122673,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)no1,0,0.40425506,5450 -122690,Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.21047704,13334 -122719,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1,0,0.14434472,17902 -122752,CCOc1ccccc1NC(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.4390109,4666 -122753,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)n2)cc1,0,0.15650198,17013 -122779,COCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1,0,0.40298313,5485 -122792,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)cc1,0,0.13915478,18322 -122809,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1OCC,0,0.07104891,22605 -122833,COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.16201207,16602 -122857,CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1,0,0.26538023,10175 -122861,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1,0,0.1276068,19108 -122873,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.122401506,19492 -122881,COc1ccc(CNC(=O)C(C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.18212895,15193 -122893,Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.6326268,1643 -122904,O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1)N1CCCC1,0,0.40830943,5348 -122918,COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1,0,0.32093382,7861 -122921,COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.18173699,15212 -122925,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.33335057,7435 -122940,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2,0,0.24034622,11489 -122952,Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3CC3CCCO3)cc12,0,0.08528891,21896 -122977,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1,0,0.38103703,6062 -123018,COc1ccc(CN(C(=O)CN2C(=O)COc3ccccc32)C2CCCC2)c(OC)c1,0,0.25143597,10893 -123021,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2cccs2)o1,0,0.158847,16815 -123023,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1,0,0.111690894,20269 -123039,O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1,0,0.2546276,10737 -123112,COc1ccc2nc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)sc2c1,0,0.57597226,2301 -123120,COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.27999204,9505 -123143,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1,0,0.36567068,6492 -123146,COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(OC)c1O,0,0.20532244,13651 -123147,CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.09464979,21360 -123149,CCC(C)(C)n1nnnc1C(c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1,0,0.43911588,4663 -123166,O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.23583339,11751 -123204,COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.120473415,19642 -123235,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCOCC2)cc1OC,0,0.08554598,21883 -123249,COc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1,0,0.29465017,8885 -123269,COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)cc1,0,0.12066049,19632 -123284,O=C(O)c1ccccc1S(=O)(=O)NCC(O)COc1ccc(Br)cc1,0,0.12610227,19220 -123318,c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.61644024,1811 -123320,CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.41669115,5156 -123334,Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1,0,0.522026,3129 -123369,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1,0,0.14697914,17706 -123386,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.33362335,7422 -123388,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.19402224,14396 -123393,CCNc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.32340583,7771 -123396,O=S(=O)(NCCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13798201,18409 -123399,CC(C)(C)CC(=O)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1,0,0.2157027,12989 -123409,C#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.17711367,15540 -123412,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.095221825,21320 -123421,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1,0,0.48847666,3682 -123446,COc1cc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.51812035,3188 -123452,CC1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)CC(C)O1,0,0.115165144,20014 -123469,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.16248651,16573 -123471,CCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.19196165,14551 -123482,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.43668306,4715 -123486,CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc(C)c1C,0,0.38959345,5837 -123494,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(C(=O)Cc2ccccc2)CC1,0,0.41240963,5250 -123530,O=C(NCCCN1CCN(CCCNC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.23768383,11643 -123547,COc1ccc(OC)c(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c1,0,0.63977545,1559 -123558,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.118504725,19780 -123612,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.14324714,17993 -123629,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1,0,0.12656486,19185 -123677,COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.4400379,4649 -123688,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)C(C)(C)O2,0,0.11863965,19771 -123698,CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.06562476,22810 -123709,O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1,0,0.07640175,22374 -123711,COC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2,0,0.14668722,17728 -123719,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.23115781,12036 -123723,CCc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)cc4)n23)s1,0,0.38008705,6090 -123740,Cc1nc2cc(F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.40344378,5470 -123746,COc1ccc(OCC(O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.22691411,12285 -123755,COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.12251185,19486 -123778,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)no1,0,0.056278992,23096 -123860,CC1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1(C(=O)O)c1ccccc1,0,0.33013627,7544 -123900,O=C1C(=O)N(Cc2ccco2)C(c2cccs2)/C1=C(\O)c1cccc([N+](=O)[O-])c1,0,0.29828525,8740 -123928,CCCCC(C(=O)O)C(C)CC(=O)Nc1nncs1,0,0.09064903,21598 -123939,CCC1(CC)Cc2ccccc2-c2nc(NN)[nH]c(=O)c21,0,0.40867004,5335 -123953,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc3OCC)nc12,0,0.19062679,14640 -123957,Oc1c(C=Nc2ccccc2Cl)[nH]c2ccccc12,0,0.7512588,675 -123960,CCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1,0,0.85913855,167 -123991,C=CCOC(=O)C1=C(C)NC(=S)C(C#N)(CC=C)C1c1ccccc1Cl,0,0.6016459,1984 -123992,CCOc1ccc(N=C2NC(=O)SC2CC(=O)OC)cc1,0,0.21411474,13099 -123995,O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1,0,0.31004107,8267 -123997,COc1ccccc1N1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1,0,0.18031925,15325 -124005,CCCc1n[nH]c2c1/C(=N\OCC)CC(C)(C)C2,0,0.16100389,16671 -124006,C=CCn1c(O)c(/C(CC)=N/NC(=S)Nc2ccccc2)c(=O)[nH]c1=O,0,0.19793431,14128 -124018,C=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.44819924,4471 -124036,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1F,0,0.062019892,22931 -124063,CC(=O)c1cc(C(C)=O)c(C)[n+](C)c1C,0,0.23810779,11616 -124085,CCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)c2ccncc2)C1=S,0,0.20286429,13791 -124092,COc1ncnc2c1oc1nc(C)c3c(c12)CC(C)(C)OC3,0,0.5455649,2761 -124098,CCCC(=O)C1=C(N2CCCC2)CC(C)(C)C(C(=O)OC)C1=O,0,0.16838388,16148 -124103,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2cccnc2)c1C,0,0.14273714,18027 -124111,COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,0,0.13498645,18602 -124155,N#Cc1ccsc1NC(=O)COC(=O)c1cc(Br)ccc1O,0,0.36160377,6592 -124160,CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.039843116,23371 -124163,O=C1NC(=S)N/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1,0,0.3979109,5634 -124166,COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1,0,0.29713133,8780 -124175,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C,0,0.1392459,18313 -124183,NC1=NC[C@H](Cc2ccccc2)N1CCc1cccc(F)c1,0,0.30320105,8516 -124242,Cc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)s1,0,0.29327312,8943 -124243,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.23360014,11873 -124254,COc1cccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)c1,0,0.30885836,8306 -124282,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccccc1C(=O)O,0,0.1489341,17550 -124290,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1OC,0,0.2508665,10929 -124302,O=C(O)C1=C[C@@H](c2ccc(F)cc2)C[C@@H](OCCCCO)O1,0,0.12076406,19621 -124314,NC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.23885734,11570 -124327,Nc1nc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2s1,0,0.75149906,673 -124330,NS(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1,0,0.20098509,13918 -124335,NS(=O)(=O)c1cc(C(=O)N=Nc2c(O)[nH]c3ccccc23)ccc1Cl,0,0.34025362,7213 -124344,Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.19642821,14236 -124348,O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(Cl)cc1,0,0.26166457,10374 -124353,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc[nH]1,0,0.075593986,22415 -124375,Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.29659778,8799 -124386,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,0,0.23585862,11750 -124389,O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NCc1ccco1,0,0.18793501,14804 -124420,N#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.117666095,19838 -124434,COCCNC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.27734357,9617 -124452,CCNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.27251032,9831 -124471,COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)NC(N)=O,0,0.06898874,22685 -124472,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.27158454,9863 -124489,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CCN1,0,0.19990523,13983 -124498,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ncnc2ccccc12,0,0.11238085,20221 -124521,O=C(O)c1cc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl,0,0.6719312,1240 -124527,CC1=NNC(=O)C1CCC(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.1463053,17758 -124536,CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.257537,10614 -124541,Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccnc2)cs1,0,0.46959457,4024 -124553,O=c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2sccn12,0,0.40862527,5336 -124557,O=C(O)c1ccc2ncc(NC(=O)c3ccc(F)cc3)c(=O)n2c1,0,0.12095096,19604 -124568,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.33279446,7457 -124570,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccccc2)C(C)C)c1,0,0.073678136,22495 -124572,O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)cc2)ccc1Cl,0,0.4438395,4560 -124586,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.6016245,1985 -124602,COc1ccccc1CN=C1NC(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S1,0,0.2764178,9663 -124611,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1,0,0.43785134,4697 -124612,CSc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.093330756,21436 -124616,CCN(CC)S(=O)(=O)c1cccc(NC2=NCCCCC2)c1,0,0.17897004,15411 -124620,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,0,0.11910279,19738 -124647,CCN1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)CC1,0,0.09178408,21524 -124653,CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[nH]c2=O)cc1,0,0.23122662,12030 -124667,Cc1ccc2c(c1)COc1c3ccc(C(=O)NC(C)C)cc3nn1-2,0,0.36813468,6417 -124672,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.31259716,8154 -124680,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3,0,0.31143034,8210 -124686,COc1ccc(C2=NOC(C)(c3nnc(-c4ccc(F)cc4)o3)C2)cc1,0,0.44623816,4515 -124694,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2oc3c(Cl)cccc3c2C)cc1,0,0.49882618,3497 -124709,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.55880547,2566 -124716,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.18812682,14790 -124722,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2O)c1C,0,0.37127137,6321 -124737,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.07350649,22504 -124738,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.75442034,653 -124744,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccccc2)c1,0,0.35453138,6807 -124757,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.09322794,21440 -124786,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1,0,0.15119444,17405 -124807,Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(O)c1,0,0.16842191,16145 -124812,CN(C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)c1ccc(OC(F)(F)F)cc1,0,0.2545428,10743 -124824,COc1cc2c(cc1OC)C(C(=O)Nc1ccccn1)C(c1cccnc1)N(C)C2=O,0,0.24236253,11371 -124843,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1,0,0.10554913,20671 -124850,COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.47741526,3873 -124875,COC(=O)c1cc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc(C(=O)OC)c1,0,0.10532511,20681 -124912,COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,0,0.38773435,5899 -124923,CCn1ncc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1C,0,0.32147524,7836 -124967,CC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1,0,0.705544,957 -124972,COc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1,0,0.2923965,8983 -124982,CC(=O)c1c(COC(=O)c2ccc(F)cc2)nc2ccccc2[n+]1[O-],0,0.3794834,6106 -124985,COc1ccc(CCn2c(O)c(C=Nc3ccccc3F)c(=O)[nH]c2=O)cc1OC,0,0.2282943,12208 -124986,COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1OC,0,0.21034142,13346 -124989,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](C)N,0,0.21634349,12955 -124990,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O,0,0.6076208,1908 -124993,CCOc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1,1,0.8138575,333 -125030,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)O,0,0.33851048,7261 -125072,Cc1ccc(CC2CC(=O)N(c3cc(Cl)ccn3)C2=O)cc1,0,0.2698013,9942 -125095,CCOc1ccc2c(c1)c(N=NC(N)=S)c(O)n2C,0,0.30593204,8401 -125102,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Cl)c1O,0,0.3431468,7124 -125113,Nc1nnnn1CC(=O)N/N=C/C=C/c1ccccc1,0,0.15191032,17352 -125120,O=[N+]([O-])c1cc(Br)cc(C=Nc2ccc3c(c2)OCO3)c1O,0,0.75252765,666 -125122,CNc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2[nH]c1=O,0,0.5976117,2027 -125137,Cn1ccnc1SCC(=O)c1ccc(O)cc1,0,0.16508244,16387 -125146,NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,0,0.21964635,12748 -125149,N/C(=N\N=C\c1ccc(O)c(O)c1)c1nonc1N,0,0.2997241,8669 -125159,O=C1/C(=C\c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1,0,0.6235989,1743 -125167,O=C(Nn1cnnc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.212617,13195 -125187,O=C(O)/C=C\C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.2520482,10859 -125191,Cc1nc2cc(Cl)c(Cl)cc2n1CCCO,0,0.41206416,5262 -125194,Cc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)cc1,0,0.5222071,3120 -125196,Cc1ccc(S(=O)(=O)Nn2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.62600416,1705 -125198,O=C(O)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.63677233,1595 -125208,CC(=O)Oc1ccc2occ(/C=N/c3cc(=O)[nH]c(=S)[nH]3)c(=O)c2c1,0,0.31221396,8171 -125215,COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC,0,0.21881828,12798 -125216,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O,0,0.7324857,773 -125226,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.19352362,14432 -125229,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3)c2C(N)=O)C1,0,0.7612737,600 -125244,O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1,0,0.85740125,174 -125259,COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,0,0.8081032,365 -125263,C/C(=N\Nc1nc2ccccc2nc1C)c1ccccc1O,0,0.6432726,1528 -125268,O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)s1,0,0.417931,5130 -125302,COc1ccc2[nH]cc(C(O)CN3CCN(c4ccccc4F)CC3)c2c1,0,0.59989923,2005 -125318,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)nc21,0,0.22971539,12113 -125341,CC/C(=N\Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.2929093,8954 -125345,COc1cccc2[nH]c(C(=O)NN)c(N)c12,0,0.5236144,3094 -125403,O=C(Nc1cccnc1Cl)c1ccc(=O)oc1,0,0.24318054,11329 -125405,Oc1[nH]c(=S)sc1C=C1N=c2ccccc2=N1,0,0.7285038,805 -125411,Cc1ccc(-c2cc(C(=O)NN)n[nH]2)o1,0,0.2674121,10068 -125437,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)cc1)C(N)=O,0,0.11590285,19963 -125441,Nc1cc2nc3ccccc3nc2cc1N,0,0.55438334,2628 -125444,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(C)cc2O)n[nH]1,0,0.7447557,714 -125459,COc1cc(C(CN)CC(=O)O)ccc1O,0,0.16941758,16072 -125476,Cc1ccc2oc(/N=C(\N)NC(=O)C(C)(C)C)nc2c1,0,0.34609815,7038 -125477,CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O,0,0.44292435,4588 -125479,S=c1[nH]c2cc(Br)cnc2[nH]1,0,0.30116802,8614 -125496,Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1,1,0.43403006,4779 -125513,O=C(CCl)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.790016,443 -125514,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1,0,0.3529389,6855 -125521,Cc1cc(Oc2ccc(=O)[nH]n2)nc(Cl)n1,0,0.2012955,13899 -125527,Cc1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1C,0,0.22582035,12352 -125563,COc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.65003747,1459 -125568,Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(OCC(N)=O)ccc12,0,0.4252511,4975 -125578,COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O,0,0.31921786,7919 -125588,CCOc1ccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2CC)COC(C)(C)C4)cc1,0,0.56244224,2500 -125607,COc1cc(OC)c(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1,0,0.20794946,13476 -125615,COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(OC)c1OC,0,0.4436417,4569 -125627,OC[C@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O,0,0.41338268,5227 -125684,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.47667617,3892 -125715,Cc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)[nH]c2c1,0,0.33600098,7336 -125720,COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[nH]c2c1,0,0.43945596,4655 -125730,CCC(C)SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.09105447,21569 -125760,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.039227333,23375 -125784,C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1,0,0.37152928,6314 -125791,C/C(CC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.17531645,15668 -125796,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1,0,0.5379347,2883 -125815,O=C(COC(=O)c1cccc(O)c1)NCc1ccc2c(c1)OCO2,0,0.13909514,18327 -125847,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.2927704,8961 -125860,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NC1CCCCC1,0,0.23488216,11801 -125861,COc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.7906698,442 -125879,O=C(NCCCl)NNC(=O)c1cc2ccccc2cc1O,0,0.3559941,6763 -125880,Cc1ccc(NC(=O)NCCCl)cc1S(=O)(=O)N1CCOCC1,0,0.30778098,8338 -125887,Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12398962,19376 -125896,O=C(CN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1,0,0.1845308,15008 -125910,COc1ccc(O)c(/C=N/N2CCOCC2)c1,0,0.17682055,15563 -125915,CCOC(=O)N/N=C(\CCC(=O)O)c1cccs1,0,0.13519701,18591 -125951,CC1CCN(C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1,0,0.38929322,5847 -125985,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Br)cc1,0,0.39544663,5698 -125991,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(Br)c1,0,0.30051658,8639 -125992,CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1,0,0.5051839,3376 -126003,COc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1,0,0.11283686,20191 -126016,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)C(C)(C)C,0,0.8576776,172 -126017,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OCC,0,0.122877136,19454 -126023,CCOc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl,0,0.37907013,6118 -126027,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2=O)CC1,0,0.13354069,18692 -126041,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,0,0.2590914,10532 -126079,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1,0,0.19753237,14160 -126086,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N23)cc1,0,0.4814413,3809 -126089,CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.32692266,7647 -126097,COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.091992445,21511 -126122,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C,1,0.47029653,4012 -126127,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.3655386,6498 -126128,CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.10112888,20937 -126131,COC(=O)C(C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4,0,0.2586279,10553 -126139,CCOc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1,0,0.52679706,3045 -126145,COc1cc2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccco3)c(=O)c2cc1OC,0,0.50955254,3313 -126153,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.49851033,3502 -126155,CCOc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.27628678,9671 -126177,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)ccc21,0,0.19959716,14005 -126193,CC1CCCC(C)N1CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.30475235,8451 -126195,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c(OC)c1,0,0.20848091,13439 -126205,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12,0,0.1756094,15652 -126245,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.19371021,14420 -126251,CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.3475159,7005 -126261,CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.3741955,6247 -126263,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.21673198,12931 -126269,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1,0,0.3901292,5824 -126343,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1,0,0.2645517,10220 -126348,O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1,0,0.22984554,12109 -126350,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21,0,0.2484905,11062 -126358,CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1,0,0.016741335,23427 -126365,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1,0,0.40201202,5505 -126368,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)C(C)(C)C)c2cc1OC,0,0.35732082,6729 -126374,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl,0,0.2669834,10086 -126375,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ccccc2F)CC1,0,0.12430991,19342 -126386,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.12119622,19580 -126399,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.107285164,20569 -126401,CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O,0,0.17401776,15776 -126409,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.6604381,1348 -126416,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4ccc(-c5ccccc5)cc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.69370157,1047 -126417,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.24905126,11035 -126422,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.5699319,2392 -126424,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C)s1,0,0.26670226,10101 -126429,CN1C[C@@H]2C(c3ccccc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.5730534,2345 -126447,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1,0,0.2668884,10093 -126455,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.10627319,20630 -126466,CC#CCc1cc2ccccc2c(=O)o1,0,0.2963568,8814 -126504,O=C(NC1CC1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.39932042,5583 -126506,C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.25280404,10823 -126512,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.35674563,6747 -126514,C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.54301095,2801 -126532,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.16227894,16582 -126536,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.1317291,18799 -126538,CCCNc1nc(C)cc(-c2cc(-c3ccccc3)on2)n1,0,0.5349472,2936 -126540,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.30554712,8414 -126550,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.054529034,23145 -126551,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.362059,6578 -126581,CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1,0,0.62872845,1683 -126592,Cc1c(Cl)cccc1NC(=O)CC1Sc2ccccc2NC1=O,0,0.39212576,5776 -126619,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,0,0.559054,2560 -126621,CC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O,0,0.581965,2234 -126626,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(O)C(=O)C3=CO2)cc1,0,0.6735069,1227 -126628,CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O,0,0.31834325,7948 -126631,COC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.20233428,13830 -126635,CCN1C(=O)N(S(=O)(=O)C(F)(F)F)[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.107037775,20583 -126640,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C(CO)CO,0,0.14945619,17516 -126674,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1,0,0.46580076,4102 -126697,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3ccccc3)C=C2C1=O,0,0.17924069,15396 -126702,C=CCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.18716338,14853 -126707,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O,0,0.11551211,19986 -126715,C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.1769852,15546 -126738,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCOC,0,0.38394478,5989 -126742,COCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.15838876,16857 -126824,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cccc(C(F)(F)F)c1,0,0.89967763,66 -126832,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,1,0.91090137,51 -126849,CCCCC(CC)COCCCN=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.2589792,10537 -126854,Cc1ccccc1/C=N/Nc1nc2ccccc2c(=O)n1O,0,0.72952956,794 -126870,Nc1cc(N)c2nonc2c1[N+](=O)[O-],0,0.43643185,4721 -126889,NC(=S)c1cc2cc(Cl)ccc2oc1=O,0,0.4336713,4786 -126896,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12,0,0.5244315,3080 -126908,NC(=O)N/N=C/c1c(O)ccc2oc3c(c12)CCCC3,0,0.5522785,2651 -126911,CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1,0,0.19851197,14089 -126921,N#Cc1nc(Cl)c(Cl)c(NN)c1Cl,0,0.60852844,1896 -126945,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.60968834,1879 -126949,CS(=O)(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2,0,0.14393304,17940 -126972,CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1,0,0.2533752,10791 -126994,Cc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.75549483,647 -126999,O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S,0,0.84816027,214 -127008,Cc1c(NC(=S)N/N=C/c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3970304,5653 -127016,COc1ccc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc1OC,0,0.8563675,178 -127034,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc(C(=O)OC)cc1,0,0.5180742,3190 -127050,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21,0,0.07898406,22244 -127067,CCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.14668795,17726 -127082,CC(=O)Nc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.1536018,17226 -127100,O=Cc1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.45367968,4332 -127108,Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1,1,0.8493998,208 -127124,COc1ccc(CC(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1,0,0.32335135,7777 -127151,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(O)c(O)c1,0,0.2506064,10949 -127156,COc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1,1,0.82064164,309 -127161,CC(/C=C\c1ccccc1)=C/C(=O)[O-],0,0.5860627,2198 -127185,CCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C,0,0.31584945,8043 -127193,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1,0,0.1699813,16043 -127201,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1F,0,0.14796144,17637 -127211,COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1,0,0.6075004,1912 -127232,COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1,0,0.25394475,10763 -127255,COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C,0,0.47549242,3911 -127256,CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC,0,0.22938496,12132 -127257,CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2,0,0.27459064,9745 -127268,Cn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21,0,0.5044026,3391 -127317,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1,0,0.4183939,5121 -127320,Cc1cc(C)c2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1,0,0.5879072,2173 -127337,CC(/C=C/c1ccccc1)=N/NC(=O)Cn1nnc(N)n1,0,0.19277284,14485 -127342,O=C(O)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.7431902,724 -127372,CCCc1c(C)[nH]c2ccc(C(=O)O)cc2c1=S,0,0.33354327,7426 -127379,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.18679066,14875 -127382,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1,0,0.5315831,2970 -127421,CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S,0,0.7000152,998 -127425,CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O,0,0.24754158,11106 -127432,CCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.22857551,12188 -127450,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(=O)O)nnc2-c2ccccc2)cc1,0,0.33272973,7459 -127456,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccccn1,0,0.054322854,23149 -127488,Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccccc4)n4c3CCC4)n2)cc1,0,0.72351,844 -127510,COCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1,0,0.38806418,5888 -127513,Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl,0,0.5091623,3318 -127529,Cc1ccc(NNC(=O)c2ccno2)cc1C,0,0.22129476,12643 -127540,COc1ccc(C(=O)NNC(=O)c2snnc2C)cc1,0,0.106478974,20615 -127571,CN(CCc1ccccn1)C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.12319454,19425 -127583,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1,0,0.33314478,7441 -127587,O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc2c(c1)OCO2,0,0.7307123,787 -127593,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1OC(F)(F)F,0,0.2660834,10133 -127604,O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cn1,0,0.25806344,10580 -127638,CCCc1c(C(=O)Nc2ccc(OC)cc2)cnn1-c1ccccc1,0,0.42933723,4881 -127648,CN(C)c1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.3451568,7061 -127652,FC(F)(F)Oc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1,0,0.4505345,4409 -127653,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.085377805,21891 -127654,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1Cl,0,0.22708541,12278 -127673,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1,0,0.22053249,12682 -127678,N#C/C(=C\c1c(F)cccc1Cl)S(=O)(=O)c1ccccn1,0,0.504161,3395 -127689,CNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1,0,0.21014246,13353 -127710,O=C1CC(c2ccccc2)CC(=O)N1c1ccccc1,0,0.331455,7505 -127711,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(C)n1,0,0.46620917,4095 -127714,Cc1c(C(=O)O)cc(C(C)(C)C)n1CCSCCO,0,0.2402621,11496 -127725,Cc1ccc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)cc1,0,0.5616168,2519 -127728,Cc1nc([N+](=O)[O-])cn1C(C)C,0,0.23543407,11770 -127743,CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2,0,0.36482412,6509 -127758,CCCc1c(C(=O)Nc2cc(C)on2)cnn1-c1ccccc1,0,0.24764992,11103 -127800,CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2o1,0,0.15230763,17322 -127802,CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccccc3)n2)c1,0,0.1476722,17659 -127847,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)c(Cl)c2)CC1,0,0.08713196,21789 -127853,Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1,1,0.7719159,546 -127854,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Br)c1,0,0.54816073,2718 -127863,C=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.17790465,15487 -127886,O=C(O)c1ccccc1C1Nc2ccccc2C(=O)N1CCCN1CCOCC1,0,0.1375363,18442 -127894,COc1ccc(OCC(O)CNC(=O)Nc2ccc(F)cc2)cc1,0,0.29057667,9078 -127896,COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.25978473,10486 -127897,Cc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.2632973,10284 -127904,O=C(Nc1ccccc1Cl)c1ccc(-c2ccccn2)s1,0,0.52361333,3095 -127905,CCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1,0,0.22692516,12284 -127910,CCOC(=O)c1c[nH]n2c(=O)cc(C)nc12,0,0.1694829,16067 -127929,COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1,0,0.28815532,9163 -127931,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.14205417,18085 -127938,Cc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1,0,0.24956831,11005 -127942,O=C(O)CC1(CC(=O)NCc2ccc(C(F)(F)F)cc2)CCCCC1,0,0.11006523,20376 -127969,C#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.17855747,15440 -127970,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Cl)c1,0,0.5846692,2212 -127985,Fc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.5623123,2501 -128000,Cc1oc(C)c(S(=O)(=O)NCc2cccs2)c1C(=O)O,0,0.08537147,21893 -128004,Cc1ccc(NNC(=O)CCc2ccccc2)c(C)c1,0,0.26636115,10120 -128032,CCOC(=O)c1ccc(OC)c(OC)c1Cl,0,0.25879955,10542 -128041,COC(=O)c1ccc(C(=O)NN)cc1,0,0.17689347,15555 -128042,CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O,1,0.43983704,4650 -128056,O=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1,0,0.48144206,3808 -128066,NC(=O)c1ccc(OCC(F)(F)F)nc1,0,0.15399197,17203 -128073,CC(C)(ONC(=O)Nc1ccccc1Cl)C(=O)O,0,0.15727195,16955 -128099,CC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2,0,0.6221382,1757 -128100,CCOC(=O)c1cc(C(C)(C)C)n(CCCN2CCOCC2)c1C,0,0.43094566,4848 -128123,Cc1ccc(S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37053367,6341 -128127,CSc1ccc(CNC(=O)c2c(C)noc2C)s1,0,0.21074818,13317 -128136,O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1,0,0.54986256,2691 -128140,NNC(=O)c1csc(-c2ccccc2)n1,0,0.23926339,11545 -128141,C/C=C(\C)C(=O)NNC(=O)c1sc(-c2ccccc2)nc1C,0,0.59754807,2028 -128163,Cc1cc(C)cc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1,0,0.077899866,22298 -128172,O=c1[nH]c2ccccc2c(O)c1-c1ccccc1,0,0.6352675,1615 -128178,CCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.29717115,8779 -128187,CN(C)C(=O)c1ccc(OCC(F)(F)F)nc1,0,0.20236365,13827 -128198,Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.3552762,6786 -128214,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3Cl)cc2)cc1C(F)(F)F,0,0.8122978,342 -128233,CCOC(=O)CNC(=O)c1ccc(SCC)cc1,0,0.12784195,19092 -128254,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CCOCC1,0,0.10884082,20448 -128261,N/C(=N\O)c1ccc([N+](=O)[O-])s1,0,0.29454753,8888 -128263,CCOC(=O)c1cc(-c2c(Cl)cccc2Cl)no1,0,0.25592262,10674 -128275,CN(C)C=Nc1nonc1-c1ccccc1,0,0.3703806,6346 -128276,CN(C)C=Nc1nonc1-c1ccc(Cl)cc1,0,0.53674674,2908 -128282,N#Cc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)s2)cc1,0,0.3482703,6982 -128285,CSCCNC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C,0,0.15480918,17130 -128298,COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1,0,0.44792315,4479 -128323,Cc1cccc(NC(=S)NCCc2ccccn2)c1,0,0.15614958,17050 -128328,N#CC(C#N)=C(N)Nc1cccc(Cl)c1,0,0.37437066,6243 -128337,CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1,0,0.25186408,10868 -128370,CSc1cccc(NC(=S)NN(C)C)c1,0,0.2848236,9301 -128389,O=C(O)c1ccc(OCC(F)(F)F)nc1,0,0.12992997,18928 -128390,CC(=O)c1nnn(-c2c(F)cccc2F)c1C,0,0.1250916,19291 -128392,CC(=O)c1nnn(-c2ccccc2C#N)c1C,0,0.1788403,15422 -128421,CC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,0,0.14358255,17966 -128424,CC(C)(C)c1ccc(C(=O)N2CCCC2)s1,0,0.18887736,14738 -128447,CCOc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1,0,0.6852829,1124 -128460,COCCCNC(=S)NNC(=S)Nc1ccccc1,0,0.20283955,13794 -128471,Cc1ccccc1NC(=S)NCC1CCC(CNC(=S)Nc2ccccc2C)CC1,0,0.3614165,6595 -128482,Fc1cccc(NC(=S)NCc2ccccc2Cl)c1,0,0.37358123,6272 -128487,CNNC(=S)Nc1cccc(SC)c1,0,0.22672759,12303 -128500,CC1(C)CC(=O)C(N=Nc2c(F)cccc2F)=C(O)C1,0,0.28780773,9177 -128508,O=c1[nH]c(SCc2cccc(F)c2)nc2ccccc12,0,0.5832514,2225 -128528,COc1cc(-c2noc(C)n2)cc(OC)c1OC,0,0.404581,5437 -128558,COc1ccc(Oc2ncccc2NC(=O)c2cccc(C)c2C)cc1,0,0.64383394,1526 -128560,C=CCCOc1ccccc1C(N)=O,0,0.20924556,13401 -128565,Cn1c(=O)c2c(Nc3ccc(F)cc3)cc(=O)n(-c3ccccc3)c2n(C)c1=O,0,0.40783778,5360 -128589,CCOC(=O)c1c(Nc2ccccc2OCCOC)n[nH]c1C,0,0.31797603,7961 -128592,Clc1cc(Cl)cc(Nc2ncnc(-n3cccc3)n2)c1,0,0.63201743,1654 -128637,CN(/N=C/c1ccc(Cl)cc1Cl)c1ncc(Cl)cc1C(F)(F)F,0,0.6917065,1066 -128645,COc1cc(C2OC(=O)c3ccccc3S2)cc(OC)c1OC,0,0.6608537,1345 -128655,COc1cc(CCC(C)=O)ccc1OC(=O)c1c(F)cccc1Cl,0,0.38686982,5920 -128663,COc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1,0,0.57476723,2320 -128670,OCCNC(=S)Nc1ccc2c(c1)OCCO2,0,0.21108778,13292 -128682,Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1,0,0.51126075,3294 -128700,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1,0,0.60684466,1916 -128702,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C,0,0.20359908,13747 -128722,Cc1ccccc1N1CC(=O)Nc2c(oc3nc(-c4ccccc4)cc(C)c23)C1=O,0,0.6700083,1257 -128734,COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.5455025,2764 -128739,CCCCN1C(=O)C(=O)NC[C@@H]1C(C)O,0,0.14703114,17702 -128762,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.2920566,9007 -128772,Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C,0,0.22781773,12239 -128778,O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.56185204,2515 -128793,COc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1,0,0.32411194,7754 -128817,CN(C)c1cccc2c1c(NC(=O)Nc1ccccc1)nn2C,0,0.29135782,9051 -128823,CCOC(=O)c1sc(SC)c2c1CCCC2=O,0,0.25071344,10946 -128829,CN(C)CC#Cc1cncc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1,0,0.24315545,11330 -128830,O=[N+]([O-])c1ccc(OCCO)nc1,0,0.22826493,12211 -128846,COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)n1C,0,0.16879405,16121 -128847,COc1ccccc1CCNS(=O)(=O)c1ccc(C(=O)O)n1C,0,0.06327369,22895 -128859,Cc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)no1,0,0.3498753,6932 -128871,COC(=O)c1c(NS(=O)(=O)c2ccccc2)csc1C,0,0.2737639,9785 -128889,O=C1NNC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1,0,0.78247344,484 -128911,Cc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1C,0,0.26825672,10020 -128933,COc1ccc(NC(=O)N2CCCc3cccc(C)c32)cc1,0,0.39133468,5797 -128962,CN(C)Cc1cc(O)c(CN(C)C)cc1O,0,0.19665493,14219 -128964,O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1c1cccnc1,0,0.27243012,9833 -128972,CCC(=O)Nc1cccc(C(=O)OC)c1,0,0.1372215,18461 -128974,CC(C)(C)SCCNC(=O)/C=C/c1ccccc1,0,0.21836817,12826 -129011,Cc1ccc(NNC(=O)c2c(C)noc2C)cc1Cl,0,0.45133603,4387 -129038,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.26126492,10404 -129042,COc1ccc(OCCNC(=O)CCCO)cc1,0,0.14111397,18161 -129056,CC1CN(CCn2cnc3c(N)ncnc32)CC(C)O1,0,0.20237635,13824 -129069,CNC(=O)NC(=O)Cn1nc2n(c1=O)-c1ccccc1SC2,0,0.17494072,15697 -129086,CC(=O)NC(C)CCc1ccccc1,0,0.1877256,14816 -129089,COc1ccc(C(=O)NN)cc1,0,0.14480177,17867 -129102,Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ncccc2[N+](=O)[O-])CC1,0,0.28561807,9266 -129105,CSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1,0,0.2135669,13134 -129118,O=[N+]([O-])c1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1,0,0.3867843,5921 -129179,Cc1csc2c(N3CCC(C(=O)O)CC3)ncnc12,0,0.2572631,10620 -129186,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.2474184,11115 -129202,Cc1cc(C(F)(F)F)cc(NNC(=O)NC(=O)c2c(F)cccc2Cl)n1,0,0.53526807,2931 -129217,CC(C)CNC(=S)NC(=O)c1csc([N+](=O)[O-])c1,0,0.26255128,10327 -129256,C/C(=C\C(=O)Nc1cscc1C)C(=O)O,0,0.35745883,6723 -129260,CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O,0,0.24205942,11386 -129268,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.22577843,12357 -129271,COc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OC,0,0.12806156,19077 -129280,O=C(O)c1ccc2cccc(O)c2n1,0,0.19981591,13991 -129290,NNC(=O)CSCc1nc(-c2ccccc2)cs1,0,0.2445749,11261 -129309,C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.14853649,17582 -129316,CC(=O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1C,0,0.53889185,2870 -129333,CN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl,0,0.50416136,3394 -129340,CCc1c(C#N)sc(C(N)=O)c1CC,0,0.3050957,8440 -129349,Nc1nccc(/C=C/c2ccc(Cl)cc2)n1,0,0.7613273,599 -129354,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CC(C)OC(C)C1,0,0.1805082,15306 -129362,O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)Cc3ccco3)n2)c1,0,0.4037882,5461 -129420,O=C(CCc1ccccc1)NNc1ccc(F)cc1,0,0.38715225,5914 -129427,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1cccnc1,0,0.41264015,5243 -129450,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccs1,0,0.19493113,14328 -129451,CCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.29057506,9079 -129452,CCNc1nc2cccnc2s1,0,0.3263817,7667 -129457,OC1=C(O)c2nc3cc(C(F)(F)F)ccc3nc21,0,0.69514775,1031 -129471,CCCCCSc1ncccc1C(=O)O,0,0.11951281,19711 -129473,CCCCNc1nc2cccnc2s1,0,0.26485896,10208 -129484,CSc1c(C(N)=O)c(-c2ccc(Cl)cc2)nn1C,0,0.1768759,15559 -129490,COCCCNC(=S)Nc1cccc(SC)c1,0,0.19104347,14618 -129493,S=c1[nH]ccn1-c1cccc(Cl)c1Cl,0,0.31309357,8136 -129511,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2)CC1,0,0.09283318,21460 -129530,COCCCNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.19956115,14010 -129531,Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(F)cc4F)CC3)c12,0,0.5499724,2686 -129539,COC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.36055902,6618 -129540,CC(C)NC(=S)N/N=C/c1cccnc1,0,0.26518103,10187 -129562,COc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.17857176,15439 -129569,CCOC(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)on1,0,0.57522684,2310 -129570,CCOC(=O)c1cc(-c2csc(-c3ccc(C(C)(C)C)cc3)n2)on1,0,0.6556953,1391 -129572,CCOC(=O)C1CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)CC1,0,0.05745201,23061 -129580,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)no1,1,0.66421777,1310 -129587,COc1cscc1C(N)=O,0,0.16902177,16106 -129591,CC(C)(C)N=C1NN=C(c2ccc(Cl)cc2)CS1,0,0.5006391,3465 -129608,Cc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C,0,0.3039383,8485 -129610,CCOC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.60489374,1937 -129621,CC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1,0.6657439,1294 -129640,COc1ccc(Cc2nnc(Nc3ccc(C)cc3)o2)cc1OC,0,0.41486928,5196 -129645,Cc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1,0,0.2614025,10393 -129651,Clc1ccccc1N=C1SCCS1,0,0.39577547,5692 -129656,Cc1cc(C(=O)NNC(=O)Nc2ccccc2)no1,0,0.1602403,16728 -129663,COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.4570241,4267 -129682,Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1,0,0.8997033,65 -129685,CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F,0,0.46730953,4072 -129686,CC(=O)c1c(-c2ccc(Cl)cc2Cl)noc1C,0,0.5248147,3074 -129726,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NNC(=O)C(C)C,0,0.39933726,5582 -129732,FC(F)(F)c1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.34182712,7155 -129734,FC(F)(F)c1ccc(-n2cn[nH]c2=S)cc1,0,0.1846983,14999 -129741,CCSc1ncccc1C(=O)N[C@@H](CCSC)C(=O)OC,0,0.13122763,18827 -129753,CC(C)NC(=O)CSc1nnc(-c2ccc3ncccc3c2)n1C,0,0.15371183,17223 -129761,COc1ccc2[nH]c(C(=O)NCCc3ccccc3)cc2c1,0,0.35437286,6811 -129762,COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1,0,0.65522206,1398 -129775,NNC(=S)NC1CC2CC1C1C=CCC21,0,0.48838186,3686 -129800,CNC(=O)Cc1csc2ccc(C)cc12,0,0.21477528,13058 -129815,CC(C)(C)n1cnnc1Sc1ncccc1[N+](=O)[O-],0,0.26854149,10004 -129816,COC(=O)/C(C(=N)c1ccccc1)=C(\C)O,0,0.14663678,17732 -129844,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1,0,0.11892408,19753 -129862,C=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1,0,0.24519905,11229 -129873,Clc1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.48098096,3817 -129875,COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1,0,0.44710696,4491 -129886,Clc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.80820465,364 -129891,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1cccs1,0,0.49354503,3595 -129894,COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C,0,0.17074962,15978 -129901,CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1,0,0.20561337,13626 -129926,Cc1nc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cs1,0,0.15339907,17245 -129929,Cc1nn(C)c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-],0,0.31933597,7914 -129935,O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,0,0.09968944,21025 -129937,Cc1nc(C(F)(F)F)c(C(=O)Sc2ccc(Cl)cc2)s1,0,0.4601861,4202 -129950,COc1cccc(Cl)c1NC(=O)N1CCN(c2cc(C)nc3ccccc23)CC1,0,0.7836913,474 -129951,COC(=O)c1sccc1NC(=O)CC1NCCNC1=O,0,0.1353745,18581 -129954,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)c1ccco1,0,0.5689688,2402 -129956,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)c2ccco2)cc1,0,0.575538,2308 -129965,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(F)cc1,0,0.27229977,9837 -129975,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC)cc2)cc1,0,0.804731,379 -130014,CC(C)(CCO)NC(=S)NC1CC2C=CC1C2,0,0.3765878,6179 -130015,CCCN(CCC)C(=S)NC1CC2C=CC1C2,0,0.3452455,7058 -130019,COc1ccccc1NC(=S)NC1CC2CCC1C2,0,0.3235577,7766 -130036,S=C1N[C@H]2CCCC[C@@H]2N1,0,0.20734358,13513 -130041,O=C(O)COCC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.09833196,21102 -130059,CCOC(=O)c1cn[nH]c1C(F)(F)F,0,0.19372857,14418 -130114,Cc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c2c1,0,0.40799782,5353 -130116,CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C#N)cc3)cs2)c(=O)c2ccccc12,0,0.46626422,4094 -130124,CCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21,0,0.18760195,14823 -130125,Cc1nc(-c2ccc(C#N)cc2)cs1,0,0.16196924,16606 -130155,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.8016098,394 -130194,COc1cccc(F)c1C(=O)NC(=O)Nc1ccc2nc(C)oc2c1,0,0.5136586,3257 -130207,c1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.4017812,5509 -130212,O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.4061256,5394 -130219,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.1997256,13997 -130226,CC1=NOC(=O)/C1=C\c1ccccc1,0,0.4715946,3986 -130236,CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1,0,0.18307798,15124 -130246,CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.31838176,7946 -130268,O=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.109034516,20436 -130287,CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccc(Cl)cc2)on1,0,0.29961288,8678 -130297,N#C/C(=C\N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29226604,8992 -130315,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2ccccc2)c2cccc(F)c12,0,0.5338902,2943 -130317,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0,0.41157806,5273 -130323,Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1,0,0.38881236,5863 -130353,NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1,0,0.21988899,12726 -130363,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(-c2ccccc2)n1,0,0.15388547,17209 -130364,CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1,0,0.26261136,10323 -130368,CCOC(=O)c1csc(COc2ccccc2Cl)n1,0,0.3798677,6097 -130370,O=C(NNc1nc(-c2ccccc2)cs1)c1cccs1,0,0.5138768,3252 -130416,Cn1cnc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)c1,0,0.110797755,20335 -130422,Cc1sc(NC(=O)CN2CCOCC2)c(C#N)c1C,0,0.24057253,11473 -130436,COc1cccc(Nc2ncc(C#N)c(N)n2)c1,0,0.5216771,3132 -130443,CCc1cccc(C)c1N1C(=O)CC(C)(C)CC1=O,0,0.13532968,18582 -130445,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,1,0.47639894,3896 -130459,CCC(=O)O/N=C(\N)c1ccc(Oc2cc(C)c(Cl)c(C)c2)c([N+](=O)[O-])c1,0,0.5367237,2909 -130461,CC(C)C(=O)NNC(=O)c1csc(-c2cccs2)n1,0,0.20404293,13722 -130479,Cc1ccc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)cc1,0,0.6189411,1789 -130481,O=S(=O)(Cc1noc(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(F)cc1,0,0.5308962,2983 -130482,CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.5666287,2442 -130491,FC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1,0,0.15806207,16887 -130492,O=C(Nc1ccccc1)Nc1ccno1,0,0.19527154,14304 -130513,O=S(=O)(CC(O)COc1ccc(Br)cc1)c1ccccc1,0,0.4501607,4422 -130531,Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2)c1Br,0,0.4632201,4151 -130532,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(Cl)cc1,0,0.27138543,9871 -130541,CCOC(=O)C(=CNc1ccc(Oc2cccnc2)nc1)C(=O)OCC,0,0.28508672,9293 -130581,Cc1onc(-c2ccccc2)c1NC(=O)N(CCC#N)Cc1cccs1,0,0.3328676,7455 -130587,CC(=O)c1csc(Nc2ccccc2Cl)n1,0,0.3539965,6820 -130589,CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O,0,0.6803348,1165 -130595,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.14207965,18084 -130598,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.121017724,19595 -130611,CNC(=S)N/N=C(\C)c1ccccc1,0,0.2625119,10330 -130615,CCOC(=O)CSc1cc(-c2ccccc2)nc2ncnn12,1,0.2773726,9614 -130642,Cc1nn(C)c(N)c1[N+](=O)[O-],0,0.17970945,15371 -130656,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1,0,0.49266183,3610 -130668,Cc1cc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)no1,0,0.3731544,6277 -130669,CC(=O)/C(=C\N(C)C)Sc1ccc(C)cc1,0,0.41358536,5220 -130677,COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1,0,0.78363216,477 -130703,C=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1,0,0.30300555,8529 -130704,N#CNC(=Nc1cccc(Cl)c1)Oc1ccccc1,0,0.48138836,3811 -130764,COCc1[nH]c(=S)[nH]c(=O)c1C,0,0.21967196,12745 -130777,O=C1CCS/C(=N\N=C\c2ccc(Cl)cc2Cl)N1,0,0.44390106,4556 -130793,CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O,0,0.32025132,7882 -130804,Cc1nc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)o1,0,0.21881132,12803 -130814,N/C(=N\OC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(OC(F)(F)F)cc1,0,0.20735148,13512 -130851,Cn1cc(Br)c(-c2cccc(NC(=O)CCC(=O)O)c2)n1,0,0.16552268,16346 -130852,CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Oc1ccccc1,0,0.17726785,15526 -130861,CC1CN(c2ccc([N+](=O)[O-])cn2)CC(C)O1,0,0.2211872,12648 -130903,Cc1ccc(NC(=O)C/C(N)=N/O)cc1Cl,0,0.1646864,16416 -130906,Cc1ccc(SCC(=O)NC2CC3CCC(C2)N3C)cc1,0,0.21748124,12881 -130950,Fc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,0,0.5586109,2569 -130963,CCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1,0,0.07842213,22275 -130964,CNNC(=S)NCCC1=CCCCC1,0,0.2813388,9440 -130991,CCC(=O)NCc1csc(-c2cccs2)n1,0,0.1959567,14261 -130994,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(OC)cc1,0,0.5900883,2144 -131003,Cc1nn(-c2ccccc2)nc1CNC(=O)c1ncoc1-c1ccccc1,1,0.38597688,5933 -131010,CCCCOC(=O)c1nnc(-c2ccc(Cl)cc2)o1,0,0.14501157,17856 -131011,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.3854996,5947 -131014,O=C1CSC(c2cccnc2)N1c1ccccc1,0,0.2147153,13062 -131016,N#CC(=NCc1cccnc1)C1=C(O)c2ccccc2C1=O,0,0.547735,2729 -131017,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccc(Cl)cc1,0,0.4974253,3523 -131046,CC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S,0,0.389412,5841 -131049,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.34392592,7096 -131097,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cn1,0,0.5571788,2591 -131132,CCOC(=O)CNC(=S)NN(C)C,0,0.27654162,9658 -131150,Cc1nc(C(=O)NNC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1,0,0.343128,7125 -131151,Cc1nc(C(=O)NNC(=O)c2ccccc2Cl)c(C(F)(F)F)o1,0,0.40500057,5427 -131152,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)cc1,0,0.18727742,14845 -131157,CCCCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1,0,0.1582163,16876 -131166,CNc1nc2c(Cl)cc(Cl)cc2s1,0,0.52616733,3057 -131171,CC(C)Oc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1,0,0.31657395,8016 -131190,O=C(NNC(=O)c1ccc[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.19896024,14060 -131227,COc1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.31672385,8006 -131231,CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2O1,0,0.37302417,6283 -131234,O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1,0,0.15936379,16784 -131240,CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccccc1,0,0.50670713,3351 -131258,C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1,0,0.3228859,7798 -131290,NC(=S)NNC(=O)c1ccccc1Cl,0,0.1222222,19510 -131293,CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1)Cc1cccnc1,0,0.26917654,9970 -131305,NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21120393,13282 -131309,Cc1nc(/C(N)=N/OC(=O)c2ccccc2Cl)c(C(F)(F)F)o1,0,0.48202816,3796 -131325,CCc1ccnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.28344262,9349 -131330,Cc1cc(-c2c(C(=O)N3CCOCC3)c(C)nn2-c2cccc(C(F)(F)F)c2)no1,0,0.22227058,12578 -131340,COc1ccc(OCC(O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.30973384,8277 -131342,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1c(-c2ccccc2)noc1C,0,0.2664607,10115 -131361,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F,0,0.1429216,18019 -131395,Nc1nc(C(F)(F)F)cc(=O)[nH]1,0,0.18386023,15058 -131407,Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)c(C)c2O)cc1,0,0.705948,953 -131430,O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2902521,9091 -131455,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br,0,0.34226438,7142 -131466,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.44021857,4646 -131478,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F,0,0.35987523,6642 -131493,Cc1cc(S(=O)(=O)Nc2c(C)nn(C)c2C)c(Cl)cc1Cl,0,0.47423413,3939 -131508,CCOC(=O)Cc1csc(NC(=O)CCC(=O)O)n1,0,0.08100835,22150 -131512,O=C(O)C1CCC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.35813168,6700 -131522,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.7161676,887 -131534,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1,0,0.3879532,5892 -131538,COc1ccc(Oc2c(C)nc(SCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1,0,0.6926581,1056 -131543,Cc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccc(OC(F)(F)F)cc1,0,0.2265038,12311 -131545,CCOC(=O)Cc1csc(NC(=O)CCCC(=O)O)n1,0,0.0747824,22449 -131548,O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1,0,0.20473163,13686 -131553,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(F)cc2)c1,0,0.2022708,13835 -131555,O=C(O)[C@@H]1Cc2ccccc2N1,0,0.16448778,16431 -131559,Cc1ccc(S(=O)(=O)NC(=O)N(C)C2CCCCC2)cc1,0,0.1581427,16882 -131562,O=C(O)CCCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.28772333,9181 -131567,COc1cccc(Oc2ccc(OC)cc2C(=O)O)c1,0,0.18805264,14796 -131569,CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1,0,0.51483315,3235 -131581,CC(C)(CC(=O)O)CC(=O)Nc1cc(-c2ccccc2)[nH]n1,0,0.09523804,21318 -131583,Cn1cnc(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1,0,0.38915005,5850 -131605,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CCCC(=O)O,0,0.19439079,14371 -131614,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccccc1O,0,0.49792084,3513 -131661,Cc1cc(/C(N)=N/OC(=O)Nc2ccc(Cl)cc2)no1,0,0.35546526,6780 -131668,COc1ccc2[nH]c(C(=O)NCCN3CCCCC3)cc2c1,0,0.23761521,11646 -131669,Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccs2)c1,0,0.55695534,2595 -131670,Cc1ccc(NNC(=O)c2snnc2C)cc1Cl,0,0.3675181,6434 -131712,O=C(Nc1ccccc1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O,0,0.2378398,11633 -131723,O=C(O)CCNC(=S)Nc1cccc(F)c1,0,0.14859642,17577 -131729,N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.91006196,52 -131752,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,0,0.16723852,16232 -131772,CCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O,0,0.14319569,17997 -131780,CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1,0,0.3109317,8235 -131784,N#Cc1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12,0,0.32421684,7746 -131812,O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1,0,0.6399672,1558 -131846,C=CCNC(=O)NC(=O)c1csc([N+](=O)[O-])c1,0,0.239791,11518 -131847,O=C(NCc1ccccc1Cl)NC(=O)c1csc([N+](=O)[O-])c1,0,0.33165133,7497 -131853,COc1ccc(Cl)cc1N1C(=O)CC(Sc2ccccc2N)C1=O,0,0.53593475,2921 -131878,NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.13531217,18585 -131886,O=C(O)/C=C/C(=O)NCC1CCC(CNC(=O)/C=C/C(=O)O)CC1,0,0.13016373,18909 -131897,S=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,0,0.24605398,11175 -131914,COC(C[C@H](O)C[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.22172488,12617 -131954,COC(C[C@H](O)C[C@H](O)COCc1ccccc1)OC,0,0.24022035,11499 -131962,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.3437337,7104 -131967,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.36106354,6606 -131994,CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.39948833,5574 -131996,O=C1c2cc(Cl)ccc2OC2(CCNCC2)C12CC(c1ccc(Cl)cc1)=NO2,0,0.6123287,1852 -131998,O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.53230083,2959 -132000,O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.70060223,993 -132002,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2C(=O)C32CC(c3cccnc3)=NO2)s1,0,0.44628954,4514 -132005,CNC(=O)c1nc(C)c(C2(C)CC(c3ccccc3)=NO2)s1,0,0.5138941,3251 -132011,CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1,0,0.37153807,6313 -132035,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(C#N)cc2)=NO1,0,0.680238,1166 -132047,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc(C)c(C)cc54)C3N2C)o1,0,0.24207269,11384 -132065,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccncc2)=NO1,0,0.33405188,7405 -132070,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.41828972,5124 -132077,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.115292706,20002 -132078,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,0,0.28711027,9203 -132100,CCCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.14399964,17932 -132120,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,0,0.17144357,15929 -132122,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.11950375,19713 -132132,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.20734036,13514 -132135,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.27292067,9818 -132141,COc1ccc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.46261424,4160 -132145,COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.41876173,5109 -132150,CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12,0,0.44483772,4541 -132159,Cc1ccc(SCCN2CCN(C)CCC2=O)cc1,0,0.22494899,12413 -132161,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc2c(c1)OCO2,0,0.26164952,10376 -132166,CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.238159,11613 -132167,COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.10075556,20961 -132174,COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.22830518,12207 -132189,COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.44370374,4563 -132193,COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.3993448,5581 -132199,CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3ccc(OC)cc3)c(OC)cc(OC)c12,0,0.3578548,6708 -132220,C[C@@]12CCC=C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C2=O,0,0.60788673,1906 -132233,COc1ccc(C2/C=C\CN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.43205923,4819 -132237,COc1ccc(C2/C=C\CN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.30690104,8372 -132258,CN(C)c1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.61947566,1784 -132289,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1,0,0.5270624,3039 -132294,COc1cc(O)c(C(CCN2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.6351946,1616 -132301,CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.42966506,4871 -132305,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.32736614,7634 -132324,COc1cc(O)c(C(CCN2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.45484796,4306 -132335,COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.76186436,596 -132341,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.42900413,4892 -132352,COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.8138712,332 -132358,CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)Cc2ccccc2)CC1,0,0.37986284,6098 -132365,CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)CC(C)C)CC1,0,0.20148878,13888 -132371,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1,0,0.19915949,14043 -132390,COc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1,0,0.12614335,19214 -132404,COc1ccccc1-c1cc(=O)c2c(O)ccc([N+](=O)[O-])c2o1,0,0.73773426,754 -132407,C=C1CCN([C@@H](C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21,0,0.20311415,13773 -132419,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)c1ccco1,0,0.39394802,5731 -132425,C=CCCN([C@@H](C)C(=O)OC)S(=O)(=O)c1ccccc1Br,0,0.2599027,10479 -132468,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1,0,0.31314093,8134 -132492,Cc1ncc([N+](=O)[O-])n1CCOC(N)=O,0,0.13357548,18690 -132517,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.3460891,7040 -132522,CCCCCCCC/C=C\CCCCCCCC(=O)O,0,0.2952701,8863 -132525,COc1ccccc1N1CCNCC1,0,0.20622379,13590 -132548,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.6276657,1691 -132580,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0,0.17469439,15717 -132584,Nc1nccs1,0,0.24003401,11509 -132591,COc1ccc(OC)c(C(O)C(C)N)c1,0,0.22925341,12146 -132593,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,0,0.3600479,6640 -132596,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0,0.27749762,9608 -132608,CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O,0,0.21969163,12743 -132612,CNC1C(OC2C(O[C@@H]3C(O)C(O)[C@@H](N=C(N)N)C(O)C3N=C(N)N)OC(C)[C@@]2(O)CO)OC(CO)C(O)C1O,0,0.22382943,12489 -132613,CNC(C)[C@@H](O)c1ccccc1,0,0.24855034,11059 -132647,Nc1ncnc2nc[nH]c12,0,0.20038687,13952 -132653,Cc1ccccc1OCC(O)CO,0,0.18471642,14998 -132657,CC(=O)N[C@H](CC(C)C)C(=O)O,0,0.13005093,18916 -132684,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,0,0.64769346,1485 -132712,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.3511604,6889 -132722,COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.08158381,22125 -132742,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0,0.36459807,6518 -132769,COc1cc(OC)cc(OC)c1,0,0.2527633,10827 -132773,Oc1c(Cl)cc(Cl)c2cccnc12,1,0.71456265,896 -132775,NCC1CCC(N)C(O[C@@H]2C(O)[C@H](O[C@H]3OC(CO)C(O)C(N)C3O)[C@@H](N)C[C@H]2N)O1,0,0.20285411,13793 -132778,C=CCSSSCC=C,0,0.46372125,4145 -132791,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O,0,0.13372627,18684 -132810,CNCc1ccccc1,0,0.23983085,11514 -132827,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.19107468,14616 -132835,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.70163167,989 -132836,C[C@@H](N)C(=O)O,0,0.18551861,14955 -132838,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0,0.13128446,18824 -132850,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,1,0.4500386,4427 -132858,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0,0.27430144,9760 -132860,CC(C)NCC(O)COc1ccccc1-n1cccc1,0,0.35205352,6870 -132888,CCOC(=O)c1ccccc1C(=O)OCC,0,0.2095298,13383 -132901,O=C(c1ccccc1)C(O)c1ccccc1,0,0.32509387,7713 -132910,O=P1(N(CCCl)CCCl)NCCCO1,0,0.17806636,15472 -132926,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,0.5843151,2214 -132932,O=C1NS(=O)(=O)c2ccccc21,0,0.16268107,16560 -132936,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0,0.19393498,14403 -132939,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,0,0.23111841,12037 -132941,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0,0.09932201,21053 -132943,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0,0.25378188,10768 -132945,CN(C)CCc1ccc(O)cc1,0,0.23272792,11925 -132962,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0,0.35595393,6764 -132972,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4C(C2)NCCC341,0,0.4568044,4270 -132978,CC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2C3CC[C@H]4C[C@H](OC(C)=O)C([N+]5(C)CCCCC5)CC4(C)C3CCC12C,0,0.32736167,7635 -132984,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0,0.32413968,7750 -132990,NC(=O)CC[C@@H](N)C(=O)O,0,0.097443335,21170 -132993,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1,0,0.17296997,15849 -133015,Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-],0,0.13389827,18671 -133016,[O-]c1ccccc1-c1ccccc1,0,0.38324922,6004 -133019,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0,0.31360713,8118 -133021,CCCCCCCCCCCCCCCC(=O)O,0,0.14610164,17782 -133037,Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,0,0.7491683,687 -133047,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0,0.41347674,5224 -133048,NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.60993785,1877 -133058,CC(=O)N1CC(O)CC1C(=O)O,0,0.15118042,17406 -133062,O=C(O)CC[Ge](=O)O[Ge](=O)CCC(=O)O,0,0.10190937,20885 -133071,O=S(=O)([O-])c1ccc(O)cc1,0,0.24272075,11351 -133101,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0,0.46172103,4178 -133125,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.22524704,12394 -133135,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,0,0.27965435,9516 -133157,CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.12671818,19171 -133163,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,0,0.44156453,4613 -133178,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,0,0.2509356,10924 -133179,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.17740694,15521 -133192,Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1,0,0.22596678,12346 -133194,Cc1ncc(CO)c(C=O)c1O,0,0.36995935,6361 -133206,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,0,0.25567165,10690 -133254,O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.66467303,1305 -133261,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0,0.29722154,8776 -133264,OC1C(O)C(O)C(O)C(O)C1O,0,0.28606772,9244 -133265,OCC(O)C(O)C(O)C(O)CO,0,0.20931196,13394 -133275,C=CCCCCCCCCC(=O)O,0,0.09613003,21258 -133291,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0,0.21922585,12779 -133304,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,0,0.4680494,4058 -133314,OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0,0.31652653,8018 -133319,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0,0.12424596,19347 -133320,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C,0,0.25204116,10860 -133324,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,0,0.3677268,6430 -133327,CC(=O)OCC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,0,0.112116136,20238 -133359,CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C,0,0.3508552,6899 -133375,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,0,0.19070949,14632 -133377,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,1,0.82582515,284 -133398,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,0,0.24653918,11151 -133405,O=C(O)CNC(=O)c1ccccc1I,0,0.10669384,20603 -133410,NC(N)=NCC1COc2ccccc2O1,0,0.17486523,15705 -133421,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0,0.24024259,11498 -133466,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.8513895,199 -133467,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,0,0.86330366,149 -133482,CCCCCCCCCCCCOCCCN,0,0.498888,3494 -133557,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,0,0.23216052,11963 -133576,O=C(O)C(O)c1ccccc1,0,0.20473005,13688 -133580,CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1,0.817592,325 -133587,OCc1ccccn1,0,0.16019477,16730 -133629,C[C@H](O)CN(C)C,0,0.20179646,13865 -133638,N#CCC(=O)NN,0,0.24095136,11454 -133661,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0,0.81199604,348 -133668,CC(=O)OO,0,0.18691811,14865 -133672,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,0,0.30738348,8353 -133687,Cc1nc2ccc(Cl)cc2nc(C)/c1=N\O,0,0.35559672,6775 -133712,COc1ccccc1CNC(=O)COC(=O)C1=COCCO1,0,0.08575546,21873 -133727,Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1,0,0.32601064,7679 -133774,O=C1CCCC/C1=C\Nc1ccc(Cl)cn1,0,0.43185645,4828 -133782,COCC(C)n1c(C)cc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1C,0,0.15472071,17139 -133800,c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1,0,0.42400852,4998 -133814,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12,0,0.29187387,9019 -133837,O=C(O)C1CCCN1C(=O)c1cccs1,0,0.14899974,17542 -133841,Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2,0,0.31622475,8027 -133842,CN(C)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.09962855,21029 -133850,O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(C(=O)c2ccco2)CC1,0,0.21324977,13155 -133853,Cc1ccc(-c2nn[nH]n2)cc1,0,0.10292226,20815 -133865,COc1ccc(-n2cnnc2SCCC#N)cc1,0,0.13842884,18379 -133872,CCOC(=O)c1cc(CC)sc1N,0,0.27862915,9560 -133886,CCC1(CC)NC(=O)NC1=O,0,0.14238961,18061 -133894,CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCCc2ccccn2)cc1,0,0.057319243,23065 -133923,CS(=O)(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1,0,0.6381496,1576 -133945,Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)no1,0,0.16504093,16392 -133959,NC(=O)CCS(=O)(=O)CCN1CCCCC1,0,0.0864288,21832 -133981,CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1,0,0.07517831,22433 -133983,C=CCc1ccc(OCC(O)CN2CCCCC2C)c(OC)c1,0,0.16792087,16180 -134026,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O,0,0.4351091,4753 -134038,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1,0,0.32855618,7594 -134050,CCCCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O,0,0.2029508,13785 -134054,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2CCOC,0,0.33454645,7395 -134065,CCCCn1c(SCC2CCCCO2)nc2cc(S(N)(=O)=O)ccc21,0,0.2022999,13834 -134073,N#Cc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.5467199,2744 -134079,CCCCn1c(C)c(C(=O)O)c2cc(OC)ccc21,0,0.1622449,16583 -134081,O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)NCC(F)(F)F,0,0.084616564,21941 -134092,Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.30322334,8514 -134100,CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nnc1-c1cccs1,0,0.21508166,13040 -134115,CC(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.14175403,18110 -134116,CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,0,0.25124,10907 -134126,COc1cc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c(OC)c1OC,0,0.3958529,5688 -134132,CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl,0,0.18273844,15145 -134133,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.1301164,18913 -134178,COc1ccc(C)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.6160236,1820 -134270,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N,0,0.47321764,3961 -134273,O=C(OCC(=O)N1CCc2ccccc21)C1=COCCO1,0,0.13481833,18614 -134319,O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18013385,15336 -134356,Cc1nc2ccccc2nc1CSc1nncs1,0,0.29435235,8898 -134361,c1ccc(OCCOc2ncnc3sccc23)cc1,0,0.38340518,6000 -134388,O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1,0,0.22559257,12369 -134418,COc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2,0,0.26002806,10474 -134436,CC(C)(C)c1nnc2sc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nn2c1=O,0,0.36857295,6403 -134475,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,0,0.38175526,6041 -134479,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,0,0.21302947,13167 -134492,O=C(COC(=O)c1ccco1)Nc1ccccc1,0,0.15486678,17126 -134520,CN(C)c1ccc2c(O)cc(=O)n(C)c2c1,0,0.21541703,13012 -134532,Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1,0,0.27043992,9918 -134539,Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.16452944,16424 -134553,Cc1nnc(SCC(=O)N(C)Cc2ccccc2)[nH]c1=O,0,0.0552208,23122 -134566,CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1,0,0.29711962,8782 -134596,Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1,0,0.3897386,5832 -134633,CCN1C(=O)c2cccc3c(NC(=O)C(C)(C)C)ccc1c23,0,0.42815134,4913 -134645,COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.079035796,22240 -134646,COC(=O)CSc1nc2ccccc2o1,0,0.26629022,10124 -134649,C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.40928948,5318 -134679,Cc1cnc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)s1,0,0.13455105,18629 -134697,O=C(COC(=O)CCOc1ccccc1)Nc1ccc(Cl)cn1,0,0.12469076,19319 -134703,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1,0,0.5114849,3291 -134706,c1coc(-c2nnc(SCc3cn4ccccc4n3)o2)c1,0,0.16413914,16453 -134785,COc1ccccc1CNCc1cccs1,0,0.29336715,8941 -134848,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1,0,0.11536255,19999 -134870,O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1,0,0.2659827,10143 -134881,O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.09360736,21424 -134895,CC(C)N(C(=O)COC(=O)c1ccc(O)cc1)C(C)C,0,0.20684837,13555 -134938,CSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.1480229,17633 -134954,Cc1c(NC(=O)C(C)Sc2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.14618447,17776 -134995,CC(Sc1ccc(Br)cc1)C(N)=O,0,0.17327753,15829 -135009,COc1ccc(C(CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1,0,0.19192287,14553 -135033,Cc1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1,0,0.25049275,10953 -135040,C=CCSc1nc2ccccc2[nH]1,0,0.3094618,8288 -135048,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(F)cc2)n2ncnc2N1,0,0.3644843,6520 -135053,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c1C,0,0.5540052,2633 -135060,O=C(COc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.18395184,15047 -135089,COc1cccc(OCCSc2nnc3sc4ccccc4n23)c1,0,0.479871,3833 -135112,CC1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12242507,19489 -135118,COc1ccc(C(CNC(=O)COc2ccccc2OC)N(C)C)cc1OC,0,0.15125471,17395 -135124,[O-][n+]1c2c(nn1-c1ccccc1Cl)-c1nonc1CC2,0,0.20853159,13434 -135134,CC(C)Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21,1,0.8763108,117 -135169,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC,0,0.15510586,17108 -135173,Cc1nc2scc(-c3ccccc3)c2c(=O)n1N,0,0.49394938,3589 -135191,O=C(CSc1nc(-c2ccccc2)cs1)NC(=O)NCc1ccco1,0,0.24599828,11180 -135197,N#CCCN(CCC#N)c1nncs1,0,0.2593629,10518 -135210,CCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09807618,21121 -135213,CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.12968662,18949 -135217,CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1,0,0.24457724,11260 -135236,Cc1cc(=O)[nH]c2ccccc12,0,0.28583404,9255 -135247,Cc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1,0,0.5090403,3323 -135251,CCCOc1ccc(NC(N)=O)cc1OCCC,0,0.092318855,21490 -135278,CC(C)Cn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccco1,0,0.26022252,10467 -135288,C/C(N)=C(/C#N)C(=O)CSc1ccc2c(c1)OCCO2,0,0.25307804,10811 -135370,CN(Cc1cccs1)S(=O)(=O)c1cccs1,0,0.27084655,9899 -135375,CC(C)NC(=O)NC(=O)COc1ncnc2sccc12,0,0.18192936,15202 -135377,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1OC,0,0.25852898,10560 -135434,O=S(=O)(NCCc1ccccn1)c1ccc(F)c(F)c1,0,0.098776214,21075 -135452,CCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1OCCOC,0,0.2321646,11962 -135466,CCNC(=O)NC(=O)C(C)Oc1ccc(C(=O)OC)cc1,0,0.117583685,19844 -135473,Cc1ccccc1Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.2179994,12847 -135482,Cc1csc(/C(C#N)=N/O)n1,0,0.2661489,10129 -135485,C=CCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12,0,0.42281085,5027 -135513,Nc1nc(CN2CCCCC2)cs1,0,0.17432925,15750 -135570,CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.29603568,8828 -135574,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCO2,0,0.09640311,21236 -135603,CN(CC(=O)O)S(=O)(=O)c1cccs1,0,0.08612864,21849 -135617,C/C(=C(\C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCCC1,0,0.3993778,5579 -135676,COc1ccccc1OCC(=O)NCc1cccs1,0,0.14802282,17634 -135697,COc1ccc(OC)c(C(=O)COC(=O)c2cc(C)oc2C)c1,0,0.26062807,10446 -135760,NC(=O)C1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.36409104,6527 -135781,COc1ccc(C2NC(=O)CS2)cc1OC,0,0.17693323,15553 -135823,COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1,0,0.4871722,3706 -135838,Cn1c(N)c(C(=O)COC(=O)c2ccco2)c(=O)n(C)c1=O,0,0.16046485,16714 -135849,O=C1CN(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2N1,0,0.26285478,10308 -135908,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C,0,0.588331,2167 -135931,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C,0,0.40384555,5459 -135939,Cc1ccc(C)c(NC2=NCCCS2)c1,0,0.22080016,12667 -135951,CC1CCCN(C(=O)COC(=O)c2n[nH]c3ccccc23)C1,0,0.049416345,23248 -135987,OCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.19553086,14286 -136007,CCCCN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.06291578,22908 -136040,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.107376285,20561 -136042,CC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.17531073,15669 -136097,Nn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1,0,0.08208717,22099 -136103,CN=C1SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,0,0.09552493,21300 -136106,CCCCCN(C(=O)NC(=O)Nn1cnnc1)S(C)(=O)=O,0,0.12015042,19664 -136137,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(Cl)c1,0,0.13902166,18334 -136169,CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1,0,0.0916606,21530 -136205,O=C(COc1ncnc2ccc(Br)cc12)N1CCOCC1,0,0.090362206,21612 -136247,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1,0,0.15019497,17471 -136256,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.18384118,15059 -136297,O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.113920316,20111 -136307,O=C(CSc1nnc(Nc2ccccc2)s1)NCc1ccco1,0,0.1752201,15675 -136314,CC(C)n1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.100652866,20969 -136321,Cc1c(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(=O)n(-c2ccccc2)n1C,0,0.13179073,18793 -136339,CC1CCCC(C)N1C(=O)COC(=O)c1ccc[nH]c1=O,0,0.09109142,21563 -136355,Cc1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c(C)o1,0,0.08972185,21648 -136380,Cc1nc(COC(=O)c2ccc(CO)cc2)cs1,0,0.15703683,16975 -136449,CC1CCCC(C)N1CC(O)COc1ccc(Cl)cc1,0,0.28332978,9358 -136486,CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3,0,0.24649346,11157 -136499,NC1=NC(c2ccc(F)cc2)n2c(nc3ccccc32)N1,1,0.54244065,2812 -136515,O=C(COC(=O)c1ccccn1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.19942254,14023 -136528,CC1CC(C)CN(C(=O)COc2ccc(-c3nnco3)cc2)C1,0,0.05931018,23012 -136537,CCC(C)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.12470779,19317 -136542,CC(=O)Nc1ccc(C(=O)OC2CCOC2=O)cc1,0,0.18752925,14827 -136599,O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC1CCS(=O)(=O)C1,0,0.094920754,21343 -136614,CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC)c1,0,0.15662391,17002 -136616,O=C(COc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.12754703,19113 -136617,Clc1c(CSc2nc3ccccc3o2)nc2ccccn12,0,0.50882286,3327 -136643,COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C,0,0.29450768,8891 -136661,O=S1(=O)N=C2CCCN2C(c2ccc(F)cc2)N1,0,0.19274561,14487 -136665,Cc1sc2ncn3cnnc3c2c1C,0,0.29514763,8867 -136692,COC(=O)c1nnn(Cc2ccccc2)c1N,0,0.17715769,15537 -136710,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.111648604,20273 -136715,CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1,0,0.2457215,11193 -136735,Cc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O,0,0.44704127,4494 -136775,CC(C)(C)NC(=O)NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.085018985,21915 -136776,COc1cc2nc(SCC(N)=O)n(CCC3=CCCCC3)c(=O)c2cc1OC,0,0.23609324,11734 -136804,CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2,0,0.41675198,5154 -136830,COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.411391,5277 -136847,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.32032955,7879 -136854,N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O,0,0.28694472,9211 -136861,CCCNC(=O)NC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.07249799,22542 -136867,Cc1cnc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)s1,0,0.19181918,14564 -136869,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1,0,0.27387032,9781 -136891,CCOC(=O)c1csc(NC(=O)c2ccc(OC)c(OC)c2)n1,0,0.19450335,14361 -136895,COc1ccc(CCC2(C)NC(=O)NC2=O)cc1,0,0.22642441,12321 -136933,Cc1ccc(NC(=O)CSCc2c(C)noc2C)cc1C,0,0.39656022,5670 -136950,Clc1c(CSc2nc3ccccc3o2)nc2sccn12,0,0.49011362,3653 -136980,Cc1oc2nc(SCCCC(=O)NCCO)nc(N)c2c1C,0,0.31013823,8262 -136995,O=C(NO)C1CC2C=CC1C2,0,0.23641944,11718 -137001,Fc1ccc(NCc2cn3ccccc3n2)cc1,0,0.32440966,7734 -137059,CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.08487181,21928 -137062,O=C1CC(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.34106985,7187 -137088,CCOC(=O)/C=C1\NC(=O)CS1,0,0.1657687,16325 -137092,O=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12,0,0.51364833,3258 -137107,Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C,0,0.45010215,4424 -137127,CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.24128114,11434 -137145,COc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.18520305,14972 -137156,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.29221693,8996 -137173,Cn1nnnc1SCC(=O)NCCc1ccc(Cl)cc1,0,0.11327463,20156 -137175,CCOc1c(Br)cc(C2NS(=O)(=O)N=C3CCCCCN32)cc1OC,0,0.43637347,4723 -137205,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11638846,19928 -137207,CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.16139194,16646 -137214,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C,0,0.15643379,17023 -137233,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.18000989,15346 -137234,Cc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12,0,0.24225578,11376 -137241,CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1,1,0.21538009,13020 -137258,O=C(NCCC1=CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12078076,19618 -137267,CC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.12712826,19142 -137270,O=C(Nc1ccccn1)c1ccc2ccccc2n1,0,0.3637359,6537 -137271,CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12,0,0.9044687,57 -137275,CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O,0,0.302921,8534 -137284,C=CCN1C(=Nc2ccccc2)SC/C1=C\C(=O)OC,0,0.5245483,3078 -137324,CSCCC1NC(=O)NC1=O,0,0.14270043,18031 -137385,Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccccc2)n1,0,0.5249812,3072 -137396,CCOc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.4846421,3744 -137444,N#C/C(=C1/CCCCCN1)c1nc2ccccc2[nH]1,0,0.32602638,7678 -137456,COCC(C)NC(=O)COc1ccc(Cl)cc1Cl,0,0.21380359,13117 -137464,COc1ccc(OC)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.08964971,21655 -137465,O=C(COC(=O)COc1ccccc1)Nc1ccccc1OC(F)F,0,0.07945239,22227 -137468,Cn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.2062711,13587 -137477,CCOC(=O)CSc1nnc(N)s1,0,0.14635815,17755 -137495,CCCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.18648288,14899 -137507,OC(COc1ccc2ccccc2c1)CN1CCOCC1,0,0.28288597,9372 -137541,O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1,0,0.29223904,8994 -137563,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1391179,18325 -137595,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(CC)c1C,0,0.25803167,10583 -137598,CN(C(=O)COc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccccc1,0,0.5137761,3255 -137647,CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1,0,0.1048994,20701 -137653,Cc1ccccc1C(=O)/C=C1\NC(=O)CS1,0,0.4804538,3822 -137655,Nc1nc(-c2c[nH]c3ccccc23)cs1,0,0.4728282,3964 -137657,O=C(O)CNC(=O)c1ccccc1F,0,0.098509416,21084 -137674,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.17605586,15624 -137683,O=C(CSc1nnc2ccccn12)N1CCc2ccccc2C1,0,0.119799726,19690 -137685,COC(=O)c1ccc(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1,0,0.41365072,5217 -137691,Cc1ccccc1-n1c(SC(C)C(N)=O)nnc1-c1cccnc1,0,0.07657779,22371 -137692,O=C(Nc1nccs1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.44716457,4490 -137700,Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.10648961,20614 -137707,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCOCC1,0,0.048421387,23269 -137727,CCOC(=O)Nc1cc(C(=O)OCC)c(C)nc1C,0,0.20743638,13506 -137789,COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1,0,0.18635114,14912 -137838,COc1ccccc1N1CCN(C(=O)C(F)F)CC1,0,0.18378712,15064 -137857,O=C(COc1ccccc1Cl)NC(=O)NC1CCCC1,0,0.14619653,17774 -137875,O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1F,0,0.5468116,2742 -137878,Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1,0,0.37871888,6125 -137891,COC(=O)c1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.3158039,8045 -137896,CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.22613451,12334 -137917,CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.59587604,2050 -137951,CCC(C)n1c(SC(C)C#N)nc2ccccc2c1=O,0,0.3692105,6381 -137994,Cn1c(=O)c2c(ncn2CC(=O)NC(C)(C)C)n(C)c1=O,0,0.14398955,17933 -138002,Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.49352476,3596 -138016,N#CCC(=O)N1CCn2c1nc1ccccc12,0,0.21593997,12974 -138025,Cc1cc(OCC(O)CN2CCN(C)CC2)ccc1C(C)C,0,0.29348493,8935 -138027,CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C(C)=O)c2)nc1,0,0.3031499,8521 -138031,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCCCC1,0,0.08962226,21656 -138070,O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.05824361,23043 -138079,O=C1OCCC1Sc1nc2ccccc2n1-c1ccccc1,0,0.38051,6077 -138108,Brc1ccccc1-c1nnc(CSc2nncn2-c2ccccc2)o1,0,0.25728077,10619 -138134,Cc1ccc(-c2csc(N)n2)s1,0,0.35020378,6922 -138165,Cc1cc(=O)oc2cc(Oc3ncccn3)ccc12,0,0.42528993,4972 -138231,CC(C(=O)N=c1sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O,0,0.17587346,15637 -138238,CC(c1ccco1)N(C(=O)c1cccs1)c1ccccn1,0,0.3164405,8020 -138263,O=C1OCCC1Sc1nc2cc(Cl)ccc2o1,0,0.4184317,5120 -138277,O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.24294227,11336 -138278,Cc1cccc2nc(C(F)(F)F)nc(=O)n12,0,0.31058678,8245 -138279,NC1=NC(c2cccc(O)c2)n2c(nc3ccccc32)N1,0,0.5371028,2902 -138280,O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)cc1,0,0.28859836,9139 -138291,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1,0,0.15420173,17182 -138329,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.13841239,18381 -138345,COc1ccccc1NC(=O)Nn1cnnc1,0,0.13560216,18561 -138347,CN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.08005574,22201 -138515,CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.17781328,15491 -138518,O=C(COC(=O)c1ccccc1O)Nc1ccc(OC(F)F)cc1,0,0.19203067,14542 -138525,CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1,0,0.4034625,5469 -138553,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1,0,0.11128117,20302 -138573,CCOc1ccc(NC(=O)c2ccccc2O)cc1,0,0.4049265,5431 -138590,C/C(N)=C(/C#N)C(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.14575675,17811 -138644,COc1ccc(C2=NOC(C(=O)NCc3ccco3)C2)cc1OC,1,0.5988278,2015 -138648,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)cc1,1,0.819334,313 -138689,CCOCCCNCc1ccc(OC)c(OC)c1,0,0.18930542,14706 -138692,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14540266,17831 -138716,Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1,0,0.21983679,12728 -138719,COC(=O)c1c[nH]n2c(=O)cc(C)nc12,0,0.1736598,15803 -138733,CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1Cl,0,0.5936788,2090 -138748,COc1ccccc1C(=O)NC(C)c1nc2ccccc2[nH]1,0,0.24855901,11057 -138758,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c(OC)c1,0,0.268125,10029 -138779,COc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1,0,0.38844767,5873 -138795,COc1ccc(C(=O)n2cnc(N)n2)cc1,0,0.1259344,19231 -138812,COc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,0,0.19510883,14318 -138842,CCCCNC(=O)CCSc1nc2nc(C)cc(C)n2n1,0,0.06825822,22704 -138883,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCc1ccco1,0,0.12837188,19048 -138889,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccccc1C(N)=O,0,0.14847931,17586 -138909,O=C(Cn1cccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.20243973,13820 -138918,CC1CCCC(C)N1C(=O)c1cc(-c2cccs2)on1,0,0.28856164,9141 -138933,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C,0,0.19750759,14162 -138943,CN(C)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.295695,8843 -138955,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1,0,0.20286092,13792 -138960,CCOC(=O)CNC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.08369834,21998 -138975,O=C1N2CCSC2=NC1(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.14547263,17825 -138987,Cc1nc2sc(C(c3cccc(F)c3)N3CCC(C)CC3)c(O)n2n1,0,0.56490487,2467 -138990,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1,0,0.22098762,12658 -139016,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCO)C1=O,0,0.656712,1387 -139018,COc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.18122719,15259 -139019,CC1CCCC(C)N1CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.120905645,19609 -139048,COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1,0,0.13215092,18769 -139061,O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1,0,0.20664711,13566 -139070,CC(NC(=O)OC1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.18335071,15100 -139085,CCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.12602559,19227 -139101,COc1cc2c(C(=O)N3CCCc4ccccc43)cn(C)c(=O)c2cc1OC,0,0.4792937,3847 -139102,N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2,0,0.8254951,285 -139104,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC1,0,0.08944073,21662 -139121,CC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.15858005,16840 -139216,CCOc1cc2[nH]c(=O)n(Cc3cccc(OC)c3)c(=O)c2cc1OCC,0,0.39085266,5806 -139232,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Br)s1,0,0.16424818,16445 -139233,CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.3542142,6816 -139234,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(C)cc3)C(C)C)ccc21,0,0.17191617,15903 -139264,CC(=O)c1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.32874185,7588 -139329,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N,1,0.29362538,8929 -139372,COc1cccc(C2CC(c3cccs3)Nc3ncnn32)c1,0,0.14916137,17534 -139381,CC1COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.26184195,10366 -139404,COc1ccccc1-c1nc2n(n1)C(c1ccc(Cl)cc1)C(C(N)=O)=C(C)N2,0,0.32328194,7781 -139406,CCc1nc(C)cn1S(=O)(=O)c1cc(Br)ccc1OC,0,0.4322859,4814 -139408,O=C(c1ccccc1)c1ccncc1,0,0.27439702,9753 -139410,COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]c2=S)cc1,0,0.14580044,17807 -139413,COC(=O)c1cc2oc(C)cc2n1CC(=O)N1CCCc2ccccc21,0,0.38474783,5968 -139415,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)no1,0,0.19003092,14675 -139423,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(CC)CC)c(=O)c3c2)cc1,0,0.20622176,13591 -139438,COc1ccc(OC)c(-c2cc(C(=O)NCCCn3ccnc3)no2)c1,0,0.3182656,7951 -139439,COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.53150576,2973 -139466,CCCN(CCC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.2673022,10072 -139476,CC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O,0,0.14251585,18051 -139484,Cc1ccc(NC(=O)c2ocnc2C)cc1Cl,0,0.3109101,8236 -139490,N#Cc1cccc(NC(=O)Nc2cccs2)c1,0,0.18993048,14681 -139497,COCCN1C(=O)c2ccccc2C(C(=O)NCc2ccco2)C1c1c[nH]c2ccccc12,0,0.5244137,3081 -139498,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.34946954,6941 -139506,CCn1c(=O)cc(SCC(=O)N2CCC(C)CC2)c2ccccc21,0,0.102922484,20814 -139509,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(C)CC1,0,0.08045037,22178 -139511,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.5758914,2303 -139516,Cc1nc2sc(C(c3cccc(F)c3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.41470286,5201 -139585,C#CC(C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.22633405,12326 -139587,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.15641968,17026 -139594,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12667422,19172 -139598,COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1,0,0.31564292,8051 -139607,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)c1,0,0.1272937,19128 -139621,COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C,0,0.083886355,21984 -139641,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.12606646,19224 -139643,O=C(O)Cn1c(SC2CCCCC2)nc2ccccc21,0,0.13677716,18485 -139650,COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1,0,0.32335427,7775 -139669,CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.12623034,19207 -139673,Cc1cc(C)cc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)c1,0,0.17291784,15852 -139685,COC(=O)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.15157492,17365 -139689,O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2,0,0.21006201,13357 -139700,CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12,0,0.3492214,6952 -139724,C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CCOC,0,0.10927741,20418 -139725,CC(C)(C)NS(=O)(=O)c1cccc2nsnc12,0,0.20028836,13961 -139747,CCCS(=O)(=O)N1CCC(C(=O)NCCCOCC)CC1,0,0.11456943,20047 -139773,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1,0,0.64242977,1535 -139820,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1,0,0.25685528,10637 -139828,Cc1cc(C)c(C#N)c(SCS(=O)Cc2ccccc2)n1,0,0.47174302,3982 -139843,CCc1ccc(N/C(SCc2cccc(F)c2)=C(/C#N)C(=O)NCc2ccco2)cc1,0,0.65897095,1363 -139854,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.49615636,3551 -139982,CC(=O)c1ccc2c(c1)Nc1ccccc1S2,0,0.45048872,4411 -140018,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC2(CC1)OCCO2,0,0.35706007,6735 -140024,CC(=O)Nc1c(O)n(C)c2ccccc12,0,0.23377714,11862 -140026,CCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.10640525,20619 -140034,O=C(NC1CCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.2062116,13592 -140054,CC1CCN(CCCNC(=O)COc2cc(=O)n(C)c3ccccc23)CC1,0,0.22152646,12630 -140059,COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.64155316,1546 -140069,C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1,0,0.23694782,11683 -140073,O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CCN(Cc2ccccc2)CC1,0,0.15711562,16967 -140098,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.15095215,17424 -140117,CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1,0,0.21025345,13349 -140133,COc1ccccc1NC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.18750513,14830 -140141,CCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl,0,0.5904243,2141 -140209,Cc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1C,0,0.5861052,2197 -140217,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1,0,0.08902365,21692 -140228,CCc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)s1,0,0.1811884,15264 -140232,CCN1CC=C(c2c[nH]c3ccccc23)CC1,0,0.3500562,6928 -140236,COc1nc(/C(N)=N/O)nc(N2CCCCC2)n1,0,0.27808285,9588 -140254,Cc1cccc(NC(=O)Cn2cccc2)c1,0,0.14666672,17730 -140258,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc2c(c1)OCO2,0,0.19774234,14142 -140266,Cc1ncoc1C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.40453872,5438 -140276,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1,0,0.09825399,21106 -140288,COc1cccc(NC(=O)c2oc3ccccc3c2NC(C)=O)c1,0,0.43232238,4813 -140293,CC1(O)c2ccccc2C(=O)N1CCc1ccccc1F,0,0.34144208,7172 -140302,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1,0,0.37896845,6120 -140312,COc1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.21679363,12925 -140331,Cc1ccc(N(C(=O)C2CCCO2)C2C=CS(=O)(=O)C2)cc1Cl,0,0.20060378,13933 -140347,CCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1,0,0.195945,14262 -140377,CCOC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O,0,0.19804206,14121 -140399,COCC(=O)NCc1nc2ccccc2[nH]1,0,0.15302867,17267 -140429,Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2ncnc2n1,0,0.29525512,8865 -140433,O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.23647289,11712 -140477,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21,0,0.55085135,2670 -140495,O=C1C2CCCN2C(c2cccnc2)N1c1ccc(Cl)c(Cl)c1,0,0.36784804,6424 -140505,CCN1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1,0,0.15497927,17118 -140514,O=C(O)C1CCC(=O)N1C1CCCC1,0,0.11619691,19943 -140529,CCCc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.36213523,6577 -140530,COc1ccc(Nc2ccnc3ccccc23)cc1,0,0.5013598,3450 -140563,COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S,0,0.21854283,12814 -140588,CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.29229164,8990 -140589,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc1,0,0.44939834,4441 -140590,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.121504806,19560 -140594,CC(C)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1,0,0.09624712,21248 -140616,O=C(O)CCCNCc1ccccc1F,0,0.13598895,18534 -140626,CC1CC(C)CN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)C1,0,0.16726333,16229 -140654,CCOC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1318836,18787 -140668,C=CCc1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2)CC1,0,0.17825748,15463 -140674,O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.14256476,18042 -140683,Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4,0,0.63905156,1567 -140693,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2cccs2)CC1,0,0.14645296,17746 -140699,C=CCNc1nc(NC(C)(C)CO)nc(OCC)n1,0,0.29247662,8979 -140702,Cc1ccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1,0,0.54069936,2840 -140708,COc1ccccc1-n1nc(C(=O)NCc2ccco2)c2ccccc2c1=O,0,0.3500042,6931 -140711,CCCCN(C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.18994811,14680 -140729,COc1ccccc1CNC(=O)CCn1c(=O)sc2ccccc21,0,0.16839513,16147 -140735,Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1,0,0.27832633,9578 -140741,OC(COc1c(F)cc(Br)cc1F)CN1CCN(c2ccc(F)cc2)CC1,0,0.45748505,4256 -140761,Cn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,0,0.2726214,9827 -140762,O=C(O)CCCCCNc1nc(=S)[nH]c2ccccc12,0,0.25868124,10550 -140778,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCO2,0,0.1681594,16167 -140795,CC1(C)CC(=O)C=C(Nc2ccccc2O)C1,0,0.23582955,11752 -140799,O=C(Cn1cccc1C(=O)c1ccccc1)NCCCN1CCOCC1,0,0.09646763,21232 -140816,O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1,0,0.73046553,789 -140852,CC(C)NC(=O)CCCc1cn(C)c2ccccc12,0,0.15235375,17313 -140862,CCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.21983306,12729 -140863,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.11946006,19716 -140864,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.096195705,21252 -140886,CCOC(=O)C1CCCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)C1,0,0.078945026,22248 -140902,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c(OC)c1,0,0.22459652,12431 -140920,CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Br)s1,0,0.14809394,17627 -140951,COc1ccccc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.3504714,6911 -140954,CN(C)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1,0,0.052708298,23185 -140964,COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1OC,0,0.58804166,2171 -140972,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.15004854,17482 -141004,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1,0,0.1180794,19805 -141016,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CNC(CC)CO)cc12,0,0.3458277,7043 -141023,CCOC(=O)CCCCNCc1ccccc1,0,0.22185971,12606 -141043,COCCN1Cc2cccc(C(=O)Nc3cc(OC)ccc3OC)c2C1=O,0,0.18330662,15105 -141089,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccccc3Cl)nn21,0,0.3192333,7918 -141092,CCc1ccccc1-n1cnc2cc(C(=O)O)ccc21,0,0.10782675,20528 -141099,CCn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,0,0.118469976,19784 -141116,CC(C)(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12208624,19519 -141136,Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1,0,0.4182605,5125 -141140,Cc1ccccc1Oc1ccc(S(=O)(=O)NCCC(=O)O)cc1,0,0.20046656,13940 -141145,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(OC)c(OC)c2)n2nnnc2N1,0,0.34915766,6956 -141152,Cc1ccccc1C(=O)Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1,0,0.26407117,10243 -141163,COCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.09774925,21153 -141171,Cn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21,0,0.15625376,17043 -141180,CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12,0,0.36734715,6437 -141199,COc1cccc(OCC(O)CN2CCOCC2)c1,0,0.15756157,16932 -141200,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1,0,0.20620176,13594 -141201,CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.22352163,12503 -141203,CCS(=O)(=O)NCCc1csc(-c2ccccc2)n1,0,0.2128461,13184 -141214,CCOc1ccc2c(c1)sc(=NC(=O)C1CC1)n2C,0,0.29183385,9023 -141215,COc1cccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(C3CCCCC3)C2=O)c1,0,0.11775193,19830 -141227,COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc1OC,1,0.54171765,2823 -141231,COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.37623212,6183 -141239,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Br)o1,0,0.37623823,6182 -141253,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)c1,0,0.21194687,13235 -141266,CCn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.119142406,19736 -141277,CCOCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16394284,16467 -141348,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1,0,0.3372836,7294 -141360,CC12CCC(C(=O)O)(C/C1=N\O)C2(C)C,0,0.3252327,7706 -141372,CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OCC,0,0.3043121,8470 -141376,CCCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.2777232,9601 -141387,O=C(CSCCc1ccccn1)Nc1ccccn1,0,0.11445718,20058 -141390,COC1(OC)N=C(N)C2(C#N)C(c3ccc(C)cc3)C12C#N,0,0.24628621,11165 -141394,COC(=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1OC,0,0.28522184,9283 -141414,CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.40291438,5489 -141422,O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1,0,0.49778777,3515 -141428,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1,0,0.34056136,7205 -141480,O=C(NCc1ccco1)c1cc(-c2ccc(F)cc2)on1,0,0.34338957,7117 -141489,CCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.204703,13690 -141509,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)s1,0,0.3686207,6402 -141550,COc1cc(C)nc(SCC(N)=O)n1,0,0.13037486,18897 -141551,O=C(O)c1ccccc1NCc1ccncc1,0,0.10510843,20693 -141553,COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1,0,0.45537072,4297 -141567,CC1CCN(c2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)CC1,0,0.6913133,1068 -141568,Cc1[nH]c2c(C(F)(F)F)cccc2c1CCN,0,0.34084693,7192 -141570,CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.048167247,23271 -141571,COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2,0,0.3402899,7212 -141583,CSc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.1721502,15891 -141589,Cc1ccccc1Cn1nnc(C(=O)Nc2cccc(C)c2C)c1N,1,0.44640172,4509 -141617,Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc21,0,0.24311256,11332 -141626,COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1,0,0.46734256,4071 -141639,CCC(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.17394525,15783 -141641,CCOCCCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.20712313,13529 -141716,COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.45082748,4403 -141722,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O,0,0.5049738,3379 -141740,O=c1[nH]ncc2c3ccccc3n(Cc3ccc(F)cc3)c12,0,0.5865799,2191 -141747,Cc1cccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)c1,0,0.11299541,20178 -141755,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,0,0.18161461,15223 -141779,CC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.15427856,17174 -141792,COc1cc(CN(C)CCc2ccccn2)cc(OC)c1OC,0,0.30012044,8656 -141799,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1,0,0.32155615,7833 -141801,Cc1cc(OCC(O)CN(CCO)CCO)ccc1Cl,0,0.2331409,11897 -141811,C=CCNc1ncnc2ccccc12,0,0.2708685,9898 -141819,COc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,0,0.16739044,16216 -141845,C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O,0,0.18224764,15184 -141850,COc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1,1,0.56434715,2476 -141851,CCN(Cc1ccccc1)S(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1,0,0.18900064,14731 -141855,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,0,0.054137666,23152 -141871,C=CCNC(=O)CCCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.11434148,20075 -141880,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O,0,0.46495828,4125 -141912,CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O,0,0.60677266,1917 -141918,Cc1ncoc1C(=O)Nc1cccc(Cl)c1,0,0.2344791,11824 -141920,Cc1cc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2cc1C,0,0.19390595,14405 -141928,Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3O)cc2n(C)c1=O,0,0.5047839,3386 -141945,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.13576296,18550 -141950,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1,0,0.10135024,20917 -141956,Nc1ccc(S(=O)(=O)c2cccc(N)c2)cc1,0,0.374299,6245 -141957,C=CCC(O)(CCN1CCCCC1)c1ccccc1,0,0.26671743,10099 -141978,Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1,0,0.22111104,12654 -141980,COC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.24552836,11206 -141987,Cc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.47245842,3968 -142007,CCOC(=O)c1cn(CC(=O)Nc2ccccc2C(=O)OCC)nn1,0,0.13082823,18856 -142011,CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC,0,0.2718855,9853 -142030,O=C(Nc1cccc(F)c1)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1,0,0.21407591,13102 -142034,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.585272,2204 -142072,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1,0,0.06868054,22694 -142099,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.11177354,20258 -142134,Cc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N,0,0.50495553,3380 -142165,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccs2)c1,0,0.10305578,20806 -142179,COCCNC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.22267185,12555 -142205,CCOc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.21165094,13256 -142210,Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.28357688,9346 -142230,CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1,0,0.69103605,1071 -142232,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1,0,0.5402459,2846 -142238,COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1,0,0.30600363,8399 -142242,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)n1,0,0.14510813,17851 -142246,O=C(Nc1ccccc1O)c1ccc(Cl)cc1,0,0.43217987,4817 -142252,CCOC(=O)c1[nH]c(C)c(C(=O)NCCCOC(C)C)c1C,0,0.22387251,12483 -142262,CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.1968763,14207 -142273,Cn1c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2ccccc21,0,0.1083518,20481 -142295,CCCCNC(=O)c1c(C)cc(=O)oc1C,0,0.15282774,17280 -142317,COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1,0,0.18120715,15261 -142318,COc1ccccc1C(=O)NCCc1nc2ccccc2n1C,0,0.31691542,8003 -142321,O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1,0,0.55308574,2643 -142380,CC(C)(O)c1cn(-c2nonc2N)nn1,0,0.20854212,13431 -142382,CCCCN(CC)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.17586973,15638 -142435,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3C)c21,0,0.22684285,12291 -142453,CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1,0,0.5484467,2709 -142456,O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2,0,0.36812225,6418 -142461,FC(F)(F)c1cc(-c2ccccc2)nc(-n2cncn2)n1,0,0.5337675,2944 -142468,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1Cl,0,0.31316507,8133 -142469,COC(=O)c1ccccc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O,0,0.105677254,20663 -142478,Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O,0,0.30726832,8359 -142487,COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(OC)c1,0,0.2991237,8698 -142526,CCc1ccc(NC(=O)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1,0,0.026032876,23422 -142539,COc1ccc2[nH]c3ccccc3c2c1,0,0.4780298,3867 -142563,CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1,0,0.58297443,2226 -142600,Cc1[nH]c2c(Cl)cccc2c1CCN,0,0.36109915,6605 -142608,O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.08965206,21653 -142615,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1,0,0.1729642,15850 -142619,CCOC(=O)N1CCC(NC(=O)Cn2cccc2C(=O)c2ccccc2C)CC1,0,0.07848311,22270 -142676,Cc1cccc(C)c1NC(=O)N1CCC(N2CCCCC2)CC1,0,0.110780165,20337 -142693,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1,0,0.12876262,19020 -142694,O=C(CN1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Br)cc1,0,0.15857312,16842 -142701,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.26091942,10428 -142717,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,0,0.51250666,3275 -142719,CCN(CC)C(=O)N1CCN(C(=O)c2ccc(C)cn2)CC1,0,0.046226293,23307 -142732,COCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1,0,0.1620101,16603 -142741,COc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18035778,15322 -142747,CCCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.101689234,20897 -142758,Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1,0,0.5861266,2196 -142775,O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)O)ccc1Br)C2=O,0,0.25712237,10626 -142797,O=C1N(CC(=O)N2CCc3ccccc32)CCN1Cc1ccccc1Cl,0,0.24929823,11023 -142798,COc1cc(Cn2cnnn2)ccc1O,0,0.18529326,14965 -142807,CCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O,0,0.25698203,10633 -142820,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.39607456,5681 -142856,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.22307949,12529 -142868,Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12,0,0.74648166,704 -142870,O=C(NCc1ccco1)c1cc2cc3ccc(Cl)cc3nc2o1,0,0.4916188,3628 -142884,CCCCN(CCCC)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.14926374,17526 -142887,COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.20167215,13876 -142893,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCOC)cn2C,0,0.11698037,19884 -142895,COc1ccc(-n2[nH]c(C)cc2=O)cc1,0,0.23925965,11546 -142903,CCCCNC(=O)c1cnc2n(c1=O)CCS2,0,0.09592497,21275 -142910,COc1cccc(-c2nc(CS(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1,0,0.106802985,20596 -142922,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.092470944,21480 -142931,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1Cl,0,0.2857363,9260 -142934,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.08328189,22009 -142935,Cc1ccccc1-n1c(=O)cc(NCc2ccc3c(c2)OCO3)[nH]c1=O,0,0.3128195,8148 -142947,CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.10912425,20427 -143003,CCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,1,0.20465079,13694 -143011,CNc1oc(C)nc1S(=O)(=O)c1ccc(C)cc1,0,0.2871468,9200 -143018,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12,0,0.10341948,20785 -143055,COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OC,0,0.4496535,4436 -143062,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NC1CCCC1,0,0.1798485,15357 -143070,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1OC,0,0.33932522,7234 -143077,COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1,0,0.10617472,20637 -143082,CNc1nn(-c2cccc(Cl)c2)nc1N,0,0.36851582,6407 -143084,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.15280664,17283 -143101,Cc1noc(N)c1C(=O)Nc1ccc(F)cc1,0,0.2636647,10262 -143103,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)no1,0,0.13921018,18317 -143106,CCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1,0,0.25028744,10967 -143108,Cc1csc(NC(=O)CCn2c(=O)oc3ccccc32)n1,0,0.1983908,14099 -143116,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.22458841,12432 -143128,CCOC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.20403025,13723 -143131,Cc1ccc(NC(=O)CCCC(=O)O)c(Br)c1,0,0.081345946,22139 -143135,COc1nc(Nc2ccc(O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.3179137,7964 -143140,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC,0,0.10257999,20834 -143142,Cc1ccccc1C(=O)c1cccn1CC(=O)NCC1CCCO1,0,0.087444305,21771 -143172,COc1ccc(OC)c(CNC(=O)CCN2C(=O)COc3ccccc32)c1,0,0.1822669,15181 -143192,CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)c(C)n1CC,0,0.33134967,7510 -143205,COc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)N(C)C)C2)c1,0,0.07684209,22355 -143224,C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1,0,0.37445188,6240 -143234,COc1cccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)c1,0,0.34573725,7048 -143252,O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1,0,0.15248488,17304 -143253,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1,0,0.73100847,781 -143259,CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S,0,0.22162867,12621 -143283,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)n2ncnc2N1,0,0.28013796,9498 -143290,Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1,0,0.24049114,11480 -143295,Cc1ccc(S(=O)(=O)NCc2csc(C)n2)c(C)c1,0,0.0846942,21937 -143306,CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1,0,0.16004981,16740 -143333,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.40861943,5337 -143360,CCC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.11526443,20005 -143366,CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O,0,0.40550092,5412 -143368,CCOC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.35356826,6836 -143386,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.18070303,15294 -143390,CCOC(=O)N1CCN(C(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1,0,0.059042033,23022 -143429,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)o1,0,0.3158653,8040 -143450,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC,0,0.1919916,14549 -143476,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCCC1,0,0.18298346,15129 -143478,COc1cc2[nH]c(=S)n(Cc3ccc(C)o3)c(=O)c2cc1OC,0,0.56546944,2455 -143479,CC(=O)c1c(C)[nH]c(C(=O)NC2CCCCC2)c1C,0,0.21039207,13340 -143492,COc1ccc(C(=O)NCCn2ccc3ccccc32)c(OC)c1,0,0.37722388,6166 -143498,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2,0,0.5039348,3402 -143505,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NCCc1ccccc1,0,0.20565005,13620 -143520,CCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2,0,0.30609128,8396 -143523,O=C(Cc1cccs1)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.25550798,10700 -143525,COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1,0,0.40333915,5475 -143556,CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N,0,0.74863106,690 -143577,CC(=O)NC(Cc1ccc(F)cc1)C(=O)O,0,0.13508174,18596 -143586,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(Br)o1)CSC2,0,0.49856693,3500 -143587,COC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.19461587,14354 -143619,O=C(Nc1ccccc1C(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.27823704,9582 -143623,O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.2947267,8881 -143624,CCC(C(=O)N1CCOCC1)n1c(C(=O)OC)cc2occc21,0,0.06919378,22672 -143640,COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)on3)no2)c1,0,0.3833727,6001 -143643,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1,0,0.29963666,8677 -143658,CCCCCCNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.19936976,14027 -143660,CC(C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.13847193,18371 -143663,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(C)cc2)CC1,0,0.09033127,21617 -143688,CCn1cc(C(=O)NCc2ccc(C)o2)c2cc(OC)c(OC)cc2c1=O,0,0.3944902,5726 -143703,COc1ccc(-c2cn3c(C)c(C(=O)NC(C)C)sc3n2)cc1,0,0.66500103,1298 -143719,Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C,0,0.30943072,8290 -143723,CCOC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21,0,0.1984452,14095 -143761,Cc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2,0,0.121096216,19588 -143779,CCCN(CCC)CCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.13370755,18687 -143796,COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(OC)c(OC)c3)noc1-2,0,0.5710533,2367 -143803,COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1,0,0.24958237,11002 -143825,CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21,0,0.49741927,3524 -143826,CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC,0,0.39815733,5629 -143835,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1,0,0.2757415,9690 -143859,CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.12540384,19266 -143870,Cn1c(=Nc2ccc(N3CCOCC3)cc2)ccc2ccccc21,0,0.5413585,2829 -143889,CCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1,0,0.23200051,11974 -143916,O=C(NCSc1ccncn1)c1ccccc1,0,0.1421909,18075 -143918,Cc1ncoc1C(=O)Nc1nccs1,0,0.21330382,13152 -143927,COc1cc2c(C(=O)NCc3ccccn3)cn(C)c(=O)c2cc1OC,0,0.14127861,18151 -143940,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.17744543,15516 -143946,COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.28168523,9426 -143947,Cc1ccc2nc(C)c(C)nc2c1N,0,0.5841829,2215 -143971,CCCCN(CCCC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.0908505,21587 -143997,Cc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2n1-c1cccc(F)c1,0,0.4348436,4760 -143999,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.23616064,11729 -144002,O=C(CNS(=O)(=O)c1cccs1)N1CCC2(CC1)OCCO2,0,0.071975335,22562 -144032,COc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4F)no3)sc2c1,0,0.4222936,5044 -144046,CCOc1ccc(OCC)c(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.24452351,11266 -144059,CC(C)OC(=O)c1cccc(C(=O)O)n1,0,0.09171834,21527 -144063,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1,0,0.1651915,16373 -144066,Cn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2ccccc21,0,0.13593937,18536 -144069,COc1ccc(OC)c(NC(=O)CCn2cccc2)c1,0,0.18365394,15074 -144079,Cc1cc(C(=O)N2CCCc3ccccc32)no1,0,0.31637624,8022 -144111,COCCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.17838949,15451 -144137,CCOC(=O)CCn1nc(-c2ccccc2)cc1N,0,0.18852572,14769 -144181,COC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N,0,0.4366394,4716 -144184,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1C,0,0.3646508,6514 -144186,Cc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1,0,0.55474555,2623 -144191,CC(C)c1nc(=S)n(-c2ccccc2)[nH]1,0,0.21806926,12842 -144204,CCCN1Cc2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2C1=O,0,0.2508166,10933 -144218,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.15356466,17229 -144223,Cc1ccn2cc(CCNC(=O)CC(C)(C)C)nc2c1,0,0.15354793,17231 -144231,COc1ccc(OC)c(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c1,0,0.044158228,23333 -144237,Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1,0,0.28060544,9473 -144243,CCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.15144327,17376 -144246,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.07634253,22378 -144253,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O,0,0.13066097,18874 -144260,COc1ccc2c(c1)CCc1c(C(=O)NCCN3CCOCC3)noc1-2,0,0.3186194,7937 -144262,CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.17291214,15853 -144271,CCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.30281,8542 -144275,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O,0,0.19318792,14457 -144285,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC,0,0.13053772,18880 -144322,O=S(=O)(c1ccccc1)N1CCSC1c1ccco1,0,0.27308792,9815 -144329,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1OC,0,0.046640903,23300 -144331,Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)cc1,0,0.10673836,20600 -144339,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.114522375,20052 -144347,Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)c(C)c1,0,0.15348782,17238 -144358,CCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.4612854,4183 -144364,COc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1,0,0.24688727,11136 -144425,Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O,0,0.18916216,14718 -144435,CCOC(=O)C(O)(c1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,0,0.30884117,8311 -144453,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21,0,0.12550355,19261 -144460,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2ccco2)CC1,0,0.2710512,9888 -144477,Cc1ccccc1-n1c(=O)cc(N2CCC3(CC2)OCCO3)[nH]c1=O,0,0.18671665,14880 -144520,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cc(OC)c(OC)c(OC)c1,0,0.20717621,13523 -144532,CCCCN(C(=O)NC(=O)Nc1ccccc1OCC)S(C)(=O)=O,0,0.1321559,18768 -144545,O=C(CSc1nccn1-c1ccccc1)N1CCc2ccccc21,0,0.15127748,17393 -144554,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1,0,0.15031558,17461 -144573,COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.1818895,15206 -144579,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.27657986,9654 -144582,C=CCNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.13488297,18610 -144587,Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.2813194,9441 -144593,Cc1cccn2cc(CNC(=O)c3ccco3)nc12,0,0.14401841,17930 -144611,NC(=O)CCCCC(=O)OCCCc1cccs1,0,0.1136895,20127 -144628,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1C,0,0.17071858,15980 -144668,O=C(Nn1cnc2ccccc2c1=O)c1ccc(F)cc1Cl,0,0.26099998,10425 -144702,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)N1CCCC1,0,0.2128089,13186 -144748,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.10765885,20540 -144754,COc1ccc(NC(=O)Nc2cccs2)cc1OC,0,0.18958549,14692 -144781,O=C(Cc1ccc(F)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.22265597,12557 -144784,Nc1ccccc1S(=O)(=O)c1ccccc1N,0,0.38967758,5834 -144802,CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,1,0.22742471,12262 -144803,CCn1cc(C(=O)NCc2ccco2)c2cc(OC)c(OC)cc2c1=O,0,0.2796529,9517 -144820,Cc1nc2nc(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(C)n2n1,0,0.21559358,13004 -144827,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1,0,0.058114417,23046 -144830,CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.11860493,19774 -144848,CCc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,0,0.36796287,6421 -144863,COCCNC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1,0,0.091110244,21562 -144867,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1,0,0.13323227,18701 -144878,CC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1,0,0.12810464,19069 -144889,CCCS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.08322559,22013 -144912,CC(C)OC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.22206649,12588 -144917,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1,0,0.4885873,3679 -144920,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC,0,0.29731354,8773 -144978,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1,0,0.3006668,8633 -144989,Cc1ccc2c(c1)N(CCC(=O)NCc1ccco1)C(=O)CO2,0,0.15970077,16763 -145004,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc2c(c1)OCO2,0,0.33224115,7476 -145007,CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.360487,6621 -145014,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1,0,0.28277704,9379 -145015,COC(=O)c1ccc(CSc2ncnc3c2nnn3-c2ccc(F)cc2)o1,0,0.5271655,3037 -145023,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.10900551,20438 -145042,C=CCN(CC=C)Cc1c[nH]c2ccccc12,0,0.31048942,8247 -145047,O=C(O)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.11682953,19897 -145069,Cc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1,0,0.29653493,8804 -145091,Cc1nnc(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.09069919,21597 -145106,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.08518923,21902 -145108,CCCNC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.33367488,7419 -145140,Cc1cc(/C(=N/O)C(C)(C)NO)ccc1Cl,0,0.24383935,11296 -145146,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)c1,0,0.11546149,19991 -145158,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1,0,0.18008088,15340 -145161,COc1ccc(F)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.11551906,19985 -145177,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1,0,0.23217236,11961 -145204,O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCOCC1,0,0.26876807,9987 -145230,COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1OC,0,0.3161993,8029 -145232,O=C1CCCN1CN(C(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.12755908,19112 -145237,CC(=O)Nc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.50305384,3416 -145244,CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.3025345,8556 -145247,COc1ccc(C(=O)N(CN2CCCC2=O)c2cc(C)on2)cc1OC,0,0.10107302,20942 -145248,CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1CC,0,0.14846161,17587 -145261,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1,0,0.22213899,12583 -145262,CCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1,0,0.20204966,13847 -145272,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1C,0,0.3593695,6658 -145303,CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1,0,0.21566828,12994 -145309,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)Oc1ccccc1,0,0.16513276,16381 -145324,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1,0,0.112863846,20189 -145333,O=C(O)Cn1nnc(-c2cccs2)n1,0,0.10765434,20541 -145338,COCCN1Cc2cccc(C(=O)Nc3cccc(C)c3C)c2C1=O,0,0.2559517,10673 -145341,C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1,0,0.40131155,5521 -145355,CCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1,0,0.29953468,8682 -145366,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(C)cc2)CC1,0,0.15073547,17435 -145368,Cn1c(C(=O)NCc2ccco2)cc2c(=O)[nH]c3ccccc3c21,0,0.37001833,6359 -145388,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1,1,0.45323968,4341 -145392,COCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O,0,0.28092775,9456 -145454,COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(Cl)ccc1OC,0,0.3399523,7217 -145468,Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1,0,0.11681086,19900 -145478,COc1cccc(C2=NOC(C(=O)NCc3ccco3)C2)c1,1,0.6846822,1129 -145490,Cc1ccccc1CN1CCCNC1=O,0,0.12618889,19210 -145512,CCOc1cc2[nH]c(=S)n(CCOC)c(=O)c2cc1OCC,0,0.3337375,7418 -145514,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.29706138,8787 -145537,CCOCCCNC(=O)CN1C(=O)C(CC)Oc2ccccc21,0,0.09882583,21072 -145582,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.3684421,6409 -145598,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.26526073,10182 -145605,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1,0,0.10427092,20737 -145613,Nc1ccc2c(c1)CCC2=O,0,0.32600787,7680 -145625,CCNC(=O)c1sc(=S)n(CC)c1N,0,0.1786452,15432 -145636,O/N=C1\CC/C(=N\O)c2nn(-c3ccccc3Cl)nc21,0,0.56050813,2538 -145665,COc1cccc(NC(=O)NCc2cccn2C)c1,0,0.1304532,18889 -145692,Cn1c(C(F)(F)F)nc2c(=O)oc3ccccc3c21,0,0.67199576,1238 -145703,CCC(=O)N1c2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2CC1C,0,0.16442633,16436 -145705,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,0,0.3058753,8406 -145723,CCCC(=O)c1cc2ccccc2oc1=O,0,0.26096216,10426 -145728,CCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F,0,0.16986433,16047 -145760,Cc1c(C(=O)N2CC(C)OC(C)C2)sc2nc(-c3ccc(F)cc3)cn12,0,0.558421,2572 -145768,O=C1CC2(CCCCC2)Oc2ccc(O)cc21,0,0.122790605,19465 -145775,CCOC(=O)C1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1,0,0.067006975,22752 -145783,CCOc1cc(C2NCc3ccccc3-n3cccc32)ccc1O,0,0.77219796,545 -145790,O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.09503536,21332 -145811,COc1ccc(Cc2nnn(CC(=O)O)n2)cc1,0,0.09522402,21319 -145824,CC(C)CCN(C)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.17555161,15656 -145830,CSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1,0,0.7134617,903 -145855,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)O)sc2n1,0,0.34366205,7110 -145922,CCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.14760809,17665 -145937,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccco1,0,0.07104515,22606 -145945,CCC(C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.11151351,20283 -145947,O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1,0,0.49731606,3529 -145966,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1Cl,0,0.111437686,20288 -145972,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.08135195,22138 -146004,COc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.09794272,21139 -146020,COc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)c1,0,0.21561608,13000 -146042,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccccn1,0,0.08641808,21833 -146051,CN(C)c1ccc(-c2noc(-c3ccccc3O)n2)cc1,0,0.4319763,4821 -146057,CCCC(=O)NCCc1nc2ccccc2n1C,0,0.16499712,16397 -146084,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.08820259,21734 -146087,CCC(C)NC(=O)C1(C)CCC(=O)N1Cc1ccccc1OC,0,0.06442938,22855 -146089,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)CC2C)c1,0,0.2514018,10896 -146095,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.46522304,4118 -146103,C/C(=N\O)C(=O)NCc1ccncc1,0,0.17258401,15868 -146117,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3)cnc21,1,0.16137742,16648 -146118,CCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.18923828,14712 -146121,CC(=O)Nc1c(O)[nH]c2ccccc12,0,0.25328752,10797 -146129,COc1ccccc1-n1cnc2cc(C(=O)NCC3CCCO3)ccc21,0,0.2688681,9983 -146156,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.29900324,8702 -146183,COC(=O)Cn1ncn2c(cc3oc(C)cc32)c1=O,0,0.16691196,16255 -146184,CC1C=CCC2C(=O)N(c3cccc(C(=O)N4CCCCCC4)c3)C(=O)C12,0,0.12819952,19060 -146188,[O-][n+]1onc2c1CCc1c-2nn(-c2ccccc2Cl)[n+]1[O-],0,0.31197107,8184 -146192,CCOC(=O)c1sc(C(=O)OCC)c(OCCO)c1OCCO,0,0.22524898,12393 -146200,Cc1cc(N2CCN(c3ccccc3)CC2)n2nnnc2n1,0,0.16752775,16204 -146204,COc1cccc(-c2cc(C(=O)Nc3ccccc3SC)no2)c1,0,0.44190904,4609 -146220,CCOCCCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.099109635,21059 -146228,COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)cc1OC,0,0.25080684,10936 -146250,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1cccc(C)c1,0,0.111053176,20323 -146254,Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3C)SC(C)C4)sc2c1,0,0.50487673,3382 -146266,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)OC)C1,1,0.60028493,2000 -146284,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCC3CCCO3)o2)c1,0,0.13053223,18881 -146297,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)cc2s1,0,0.084961414,21920 -146299,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C1,0,0.04701104,23294 -146314,Cc1cc2c(cc1C)/C(=C\C(N)=O)NC(C)(C)C2,0,0.35746682,6722 -146337,COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O,0,0.11362273,20132 -146345,COc1cccc(CNC(=O)Nc2cccs2)c1,0,0.25341994,10788 -146378,CCOC(=O)c1c(C)c(C(=O)NC(C)COC)c(C)n1C,0,0.20727286,13518 -146404,COCCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1,0,0.03654907,23390 -146405,COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1,0,0.19387926,14409 -146425,COc1ccc(-c2cc(C(=O)N3CCCCC3)no2)cc1OC,0,0.30301487,8528 -146430,CCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)N(C(C)=O)c1ccc(C(N)=O)cc1,0,0.26463118,10216 -146458,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC,0,0.43900493,4668 -146465,COc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)c(=O)c4c3c3ccccc3n4C)CC2)cc1,0,0.19006428,14673 -146512,CC1CCCC(NC(=O)CC2Nc3ccccc3NC2=O)C1C,0,0.15029664,17462 -146513,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(c2ccccc2)CC1,0,0.55630434,2603 -146523,Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1F,0,0.16914634,16094 -146535,CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1,0,0.47068447,4005 -146544,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,0,0.5376702,2890 -146545,COc1cc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)cc1OC,0,0.28510326,9291 -146547,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(F)cc1,0,0.0926467,21469 -146589,CN(C)c1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1,0,0.31693825,8002 -146606,COc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2)cc1,0,0.15326563,17251 -146628,CCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.078332745,22279 -146643,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.2599076,10478 -146653,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.15016954,17475 -146659,COc1cccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c1,0,0.051782742,23199 -146669,Cc1cc(O)c(C(C)C)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.35838735,6689 -146671,CCC(=O)N1CC(C)C(=O)Nc2ccccc21,0,0.16009325,16737 -146682,COc1ccc(OC)c(S(=O)(=O)NCc2cn3cccc(C)c3n2)c1,0,0.2245265,12439 -146684,COc1ccc(C2c3c(n[nH]c3C)CC(C)(O)C2C(C)=O)cc1OC,0,0.32404107,7756 -146687,CC(C)CC(NC(=O)C1CCCCC1)C(=O)N1CCC2(CC1)OCCO2,0,0.12281437,19462 -146725,CCc1ccccc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.42824313,4910 -146733,COCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.18865037,14758 -146760,CCn1c(=O)cc(SCC(=O)NCc2cccnc2)c2ccccc21,0,0.2155951,13003 -146769,Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1,0,0.3417855,7158 -146783,CCc1ccc(NC(=O)Nc2cccs2)cc1,0,0.32189983,7824 -146787,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.23582155,11753 -146799,COc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1OC,0,0.17521968,15676 -146808,CCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1,0,0.17000338,16041 -146846,CCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.3012392,8613 -146851,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,0,0.09362684,21422 -146856,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1,0,0.20683408,13556 -146863,Cc1cc(C)n2nc(SC(C)C(=O)N3CCC4(CC3)OCCO4)nc2n1,0,0.0859753,21859 -146866,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.21116571,13285 -146873,CCOCCCNC(=O)C1CCCN(S(=O)(=O)CC)C1,0,0.11876203,19760 -146886,CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1,0,0.48844618,3684 -146896,O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc21,0,0.16376676,16480 -146931,Cc1nc(CSc2nnc3scc(-c4ccccc4)n23)cs1,0,0.1606945,16692 -146942,COc1ccc(C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2C)cc1OC,0,0.26510742,10193 -146955,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(Cl)c1,0,0.4358089,4739 -146986,O=C(CNS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2,0,0.14352685,17974 -147004,CCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12,0,0.2819072,9414 -147006,CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.17805275,15474 -147039,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)cnc21,0,0.27194184,9850 -147040,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccc(F)cc3)o2)cc1,0,0.100384854,20985 -147055,CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(OC)c3OC)C12C#N,0,0.24162737,11407 -147059,COC(=O)C1(C(F)(F)F)N=C(N(C)C)OC(N(C)C)=N1,0,0.24157459,11411 -147069,Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2[nH]1,0,0.4803041,3827 -147086,CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.3006261,8634 -147087,Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)nc1,0,0.28285143,9373 -147098,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21,0,0.2826639,9384 -147119,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.14650014,17743 -147145,Cc1c(C)c2c(C)[nH]nc2oc1=O,0,0.3517824,6875 -147180,CCOC(=O)N1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.085247084,21898 -147198,CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12,0,0.5543806,2629 -147208,Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1,0,0.49423143,3581 -147266,O=C(O)CC(c1ccc(Cl)cc1)n1cccc1,0,0.21639746,12952 -147267,CCOc1ccc(NC(=O)c2ccccc2OC)cc1,0,0.3899923,5827 -147292,OC(Cn1cccn1)c1ccccc1,0,0.23487112,11802 -147309,CC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.26123318,10408 -147336,CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,0,0.30661196,8379 -147346,CC#CCCCC(=O)Nc1cccc(C(=O)O)c1,0,0.06931935,22669 -147359,O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.07197511,22563 -147368,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(C)Cc2ccccc2)C1,0,0.14749995,17673 -147377,COc1ccc(NC(=O)CCn2cccc2)cc1,0,0.16582312,16321 -147384,CCOC(=O)c1c(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1C,0,0.21152101,13268 -147388,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.30548868,8420 -147396,Cc1cc(-c2ccco2)n(CC(=O)O)n1,0,0.11422051,20089 -147437,CCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.44369754,4566 -147449,CCCCN(C)Cc1c(C)[nH]c2c(Cl)cccc2c1=O,0,0.4491581,4447 -147453,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16468687,16415 -147455,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc12,0,0.17165108,15915 -147463,COc1ccccc1-c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1,0,0.2947197,8882 -147498,CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O,0,0.43581432,4738 -147508,CC1CCc2c(C(=O)NCC3CCCO3)csc2C1,0,0.21448904,13076 -147526,Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1,0,0.46186233,4174 -147582,CCOCCCN1CC(C(=O)NCCc2ccccc2)CC1=O,0,0.107243225,20571 -147600,Cc1ccccc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.3462702,7035 -147614,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,0,0.3233823,7772 -147642,NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](Cc1ccccc1)NS2(=O)=O,0,0.27943203,9526 -147652,COCCCNC(=O)c1ccccc1SC,0,0.108373836,20476 -147676,CCN1C(=O)c2ccc(C(=O)NCc3ccccc3)cc2C1=O,0,0.1512467,17396 -147695,CCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.094212465,21388 -147700,COc1cccc(N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.20782223,13486 -147707,CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.25929263,10521 -147711,O=C1NC(=O)C(Cc2cccs2)C(=O)N1,0,0.22423963,12455 -147720,CS(=O)(=O)Nc1ccc(N2CCCCC2)c(Cl)c1,0,0.3025838,8553 -147730,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.13037524,18896 -147747,O=C(O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.07353423,22500 -147750,O=C(Nc1c(F)cc(F)cc1Br)c1ccco1,0,0.28044164,9484 -147767,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.21357045,13133 -147810,CCc1ccccc1NC(=O)c1cnccn1,0,0.22479069,12418 -147816,CCCCc1nnc(SCCSc2nnc(CCCC)n2N)n1N,0,0.19611944,14253 -147819,COCCCNC(CC(=O)Nc1ccc(OC)cc1OC)C(=O)O,0,0.1207387,19623 -147822,Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1,0,0.65944785,1355 -147856,C=CCOc1ccccc1CNn1nnnc1N,0,0.13902108,18335 -147979,COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.3727934,6286 -147984,CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.2487235,11045 -147996,Cc1ccccc1-c1coc2cc(O)ccc2c1=O,0,0.520313,3153 -148018,COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1,0,0.15033105,17460 -148021,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.5232819,3101 -148027,CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.23258,11935 -148047,O=C(O)COc1ccc(Cl)cc1CO,0,0.13777025,18427 -148076,CCN1CCN(Cc2ccc(OC)c(OCc3ccccc3)c2)CC1,0,0.26428983,10235 -148104,CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1,0,0.24162,11408 -148110,CNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.13151965,18808 -148116,COCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.18363501,15075 -148120,COC(=O)Cc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,0,0.2453345,11221 -148126,COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.094736084,21356 -148171,CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1,0,0.23750392,11655 -148179,Cc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C,0,0.1392178,18316 -148180,CNC(=O)c1cc2cccc(OC)c2oc1=O,0,0.24618945,11171 -148203,CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1,0,0.18867399,14756 -148212,O=C(Nc1cccnc1)Nc1ccc(F)c(Cl)c1,0,0.29142204,9048 -148216,O=c1c(Cl)c(NCCO)ncn1-c1ccccc1,0,0.33623388,7326 -148217,CC1=CC(C)C2C(=O)N(CCCN(C)C)C(=O)C2C1,0,0.20148697,13889 -148219,O=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc21,0,0.16923462,16083 -148232,O=C(NCCCN1CCOCC1)c1cccs1,0,0.16922778,16084 -148238,COC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.33560163,7352 -148254,Cc1cccc(CC2CC(=O)N(c3ncccn3)C2=O)c1,0,0.19384584,14413 -148259,C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.23675087,11695 -148267,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F,0,0.59246826,2107 -148277,C=CCCCOc1ccc(C(=O)O)cc1,0,0.15949209,16774 -148313,Cc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.16895376,16109 -148326,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(C)s1,0,0.22363986,12497 -148331,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C)c1,0,0.34367326,7109 -148332,CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.093359716,21434 -148342,COC(=O)c1ccc(CNC(=O)COc2ccccc2Br)o1,0,0.1466088,17734 -148388,Cc1c(C(=O)NCCN2CCOCC2)oc2ccccc12,0,0.17521854,15677 -148389,CN(Cc1ccccc1)Cc1c(F)cccc1F,0,0.2534737,10784 -148409,OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1,0,0.55368805,2637 -148461,O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1,0,0.5068619,3349 -148502,COc1cccc(N2CC(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)c1,0,0.21429273,13089 -148505,Cc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1C,1,0.43313068,4796 -148521,C=CCSc1n[nH]c(-c2ccc(OC)cc2)n1,0,0.16689686,16259 -148561,Nc1nnc(SCc2ccc3c(c2)OCO3)s1,0,0.18028301,15327 -148576,COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,0,0.59183353,2120 -148590,CN(C)C(=O)Nc1ccc(F)cc1F,0,0.14708963,17700 -148621,O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1,0,0.6510995,1442 -148635,COc1cccc(NC(=O)CNC(=O)c2ccccc2)c1,0,0.11579637,19969 -148654,Cc1cc(O)c(NC(=O)c2ccco2)cc1C,0,0.22921528,12150 -148660,COc1ccc(C(=O)NCC(=O)Nc2ccccc2)cc1OC,0,0.059016645,23023 -148678,CC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1,0,0.1981755,14109 -148686,CCOC(=O)Cn1c(=O)n(CC(=O)OCC)c2ccccc21,0,0.17779697,15492 -148695,CCc1ccccc1OCc1nnc(N)s1,0,0.22961979,12122 -148702,COC(=O)Nc1ccc(C)cc1NC(=O)OC,0,0.19723392,14182 -148711,CCOC(=O)CSc1nnnn1-c1cccc2ccccc12,0,0.24536395,11218 -148752,Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(F)cc3)n2)c1,0,0.30548036,8422 -148755,Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12,0,0.40121692,5524 -148762,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1,0,0.30211887,8579 -148767,CCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1,0,0.21319816,13158 -148803,CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O,0,0.10072976,20964 -148810,COCc1nnc(NC(=O)C(C)C)s1,0,0.16065954,16693 -148822,COc1cccc(NC(=O)COc2ccccc2C(N)=O)c1,0,0.14984193,17496 -148844,COc1ccc(C(=O)NCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.23168534,11999 -148856,CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,0,0.2926889,8967 -148874,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.15924375,16791 -148888,Cc1cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c(C)cc1Br,0,0.4377816,4699 -148902,COCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.18645367,14902 -148919,Cc1ccc(N(C)C(=O)Oc2cccc3cccnc23)cc1,0,0.4983918,3503 -148937,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15429738,17171 -148956,O=C(O)c1ccc2cccc(Cl)c2c1O,0,0.29161575,9036 -148958,O=C(O)Cn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.23849864,11593 -148993,Cc1cccnc1-n1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.35396487,6822 -149007,CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,0,0.3385254,7259 -149015,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.3571045,6734 -149037,CCc1sc(C(=O)NC)cc1Br,0,0.20191199,13857 -149042,O=C(Nc1nncs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.1326954,18729 -149051,CCOc1ccccc1OC(=O)c1ccco1,0,0.2692961,9965 -149053,Cc1cc(C)n2nc(Cc3ccccc3)nc2n1,0,0.17838052,15453 -149072,Cc1ccc(C)c(C(=O)NCc2ccncc2)c1,0,0.1688133,16117 -149073,CCCCOc1ccc(Cl)cc1CSc1nncn1N,0,0.17851686,15444 -149076,CCCCOc1ccccc1NC(=O)C=C(C)C,0,0.3500818,6927 -149081,CC(=O)Nc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.19204287,14541 -149102,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1,0,0.1167699,19903 -149123,CN(c1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.055354904,23117 -149175,CC1CN(S(=O)(=O)c2ccccc2)CC(C)O1,0,0.21288005,13179 -149177,CC(C)OC(=O)CSc1nnc(-c2ccco2)n1N,0,0.12870039,19024 -149189,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1C,0,0.3639625,6530 -149192,CC1(C)CC(=O)c2sc(N)nc2C1,0,0.26350656,10276 -149218,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.11106913,20319 -149226,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1F,0,0.17434101,15748 -149242,CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3,0,0.23487027,11803 -149276,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1OC,0,0.17203438,15895 -149299,CCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O,0,0.29921237,8694 -149312,COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1,0,0.5646036,2474 -149336,O=C(COc1ccc(Br)cc1CO)Nc1ccc(F)cc1,0,0.35449955,6808 -149348,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1,0,0.07258368,22538 -149349,O=C(Nc1ccncc1)c1cncc(Br)c1,0,0.23472837,11812 -149425,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1,0,0.23816915,11612 -149442,CSCCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.14456464,17881 -149460,COc1cc(S(=O)(=O)NCc2ccccc2)ccc1F,0,0.31053004,8246 -149498,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1,0,0.37147358,6317 -149509,CCc1nnc(NC(=O)C2CCC2)s1,0,0.14872208,17568 -149513,CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1F,0,0.11878696,19759 -149524,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.15933268,16785 -149532,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCOCC2)c1,0,0.12130732,19573 -149559,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1,0,0.19747731,14167 -149562,CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.17383526,15791 -149568,CCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.21437664,13081 -149574,Cc1nc2ccc(F)cc2cc1C(=O)NCc1ccco1,0,0.41230297,5254 -149576,O=C(Nc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.14638497,17753 -149593,CC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.14908284,17539 -149594,CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.1839018,15055 -149603,COc1ccc(OCCC(=O)NCc2ccccc2)cc1,0,0.2613441,10401 -149610,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,0,0.4333245,4791 -149638,Cc1ccc(O)c(NC(=O)CCCC(=O)O)c1,0,0.10114672,20935 -149647,O=C1CN(C(=O)c2ccccc2)c2ccccc2N1,0,0.2700888,9930 -149649,Nc1nc(SCc2ccccc2)ns1,0,0.26720694,10078 -149664,Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1,0,0.4349199,4758 -149666,Cc1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1Cl,1,0.25962383,10498 -149680,COc1cccc(OC)c1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.41918474,5102 -149698,O=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1,0,0.16327167,16516 -149708,CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1,1,0.4778028,3870 -149714,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO,0,0.32553214,7697 -149737,COc1ccccc1CC(=O)Nc1ccc(O)cc1C(=O)O,0,0.0792674,22234 -149749,Cc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.22129226,12644 -149760,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1,0,0.95893455,6 -149764,COC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.33413592,7402 -149801,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CCC2,0,0.49182394,3624 -149807,CCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O,0,0.1445335,17883 -149816,O=C(c1ccc(Cl)c(F)c1F)N1CCCC1,0,0.14918762,17531 -149822,O=C(CCSc1nc2ccccc2o1)N1CCOCC1,0,0.11630966,19934 -149839,Cc1c(Br)cc(C(=O)O)c(C)c1C,0,0.17875268,15426 -149844,COc1ccc(OCC(O)CON2C(=O)c3ccccc3C2=O)cc1,0,0.33605906,7335 -149877,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)c1,0,0.6917251,1065 -149890,COCC(C)NC(=O)c1cccc(Cl)c1,0,0.19761658,14150 -149896,CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O,0,0.12237908,19494 -149924,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCCC1,0,0.37399256,6258 -149936,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.076884896,22352 -149960,N#CCSc1nc(-c2ccccc2)cs1,0,0.3140288,8107 -150020,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1C(=O)O,0,0.20170403,13873 -150047,c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1,0,0.34231907,7140 -150052,CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.2217351,12616 -150055,Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C,0,0.20446245,13704 -150111,Cc1ccc2nc(C(F)OC(F)(F)F)[nH]c2c1,0,0.22158386,12625 -150119,O=C(NCC1CCCO1)c1cccc(Br)c1,0,0.16435108,16440 -150128,Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1,0,0.70638585,949 -150133,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.1428161,18025 -150147,Clc1ccc(Cl)c(OCCN2CCOCC2)c1,0,0.2612754,10403 -150151,CCCC(C)c1nnc(NC(=O)C2CCCO2)s1,1,0.11190144,20249 -150167,COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N,0,0.2177979,12860 -150178,COc1ccc(OC)c(S(N)(=O)=O)c1,0,0.20168738,13874 -150182,CCC(C)c1ccc(NC(=O)CC(C)=O)cc1,0,0.13474986,18622 -150218,CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1,0,0.23917206,11552 -150242,Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1Cl,0,0.2063835,13579 -150243,CCCCC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1,0,0.085099176,21909 -150247,O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2C2OCCC2C13,0,0.24356453,11309 -150253,C=CCn1c(-c2cccs2)nc2ccccc21,0,0.35698116,6738 -150273,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1,0,0.23181424,11989 -150288,COc1ccccc1NC(=O)CNC(=O)c1ccc(F)cc1,0,0.12697454,19148 -150318,Cc1cc(C)cc(CSc2nnc(C)c(=O)[nH]2)c1,0,0.18690164,14867 -150320,Cc1cc(C)n2nc(C(=O)NCc3ccco3)nc2n1,0,0.10636382,20624 -150331,CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.5706198,2377 -150335,CC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.107659124,20539 -150354,CCOc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.24086109,11458 -150365,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)n1,0,0.17261745,15866 -150381,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1,0,0.24599332,11181 -150392,COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.20541082,13642 -150445,Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1,0,0.3793908,6107 -150458,COc1cccc(OC)c1OCCCOc1c(OC)cccc1OC,0,0.63544816,1611 -150469,O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccccc1,0,0.2229627,12536 -150478,CCn1nnc(NC(=O)c2ccccc2Br)n1,0,0.2329279,11917 -150479,CC1CCCCN1C(=O)Cc1ccc(F)cc1,0,0.1949205,14329 -150486,CCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.15948714,16776 -150488,CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12,0,0.45797643,4249 -150505,COc1cc(N)ccc1NC(=O)c1cccs1,0,0.2973121,8774 -150515,COc1ccccc1C(=O)NCC(=O)Nc1ccccc1,0,0.13702418,18477 -150519,COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1Br,0,0.39004835,5825 -150526,CCc1c(O)nc(SCC(=O)Nc2ccccc2C)[nH]c1=O,0,0.18146722,15237 -150542,CC12CCC(C(N)=O)(c3nc4ccccc4nc31)C2(C)C,0,0.28803065,9167 -150549,CCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1,0,0.31108,8231 -150558,COc1ccccc1CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.2205904,12675 -150560,CC(C)(C)c1nc2scc(-c3cccs3)c2c(=O)o1,0,0.7566537,637 -150566,COc1ccc(OC(C)C(=O)N2CC(C)OC(C)C2)cc1,0,0.17423722,15762 -150567,N#CCSCC(=O)Nc1ccccc1,0,0.20376249,13736 -150578,COC(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,1,0.19185968,14560 -150618,COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.17522919,15674 -150624,Cc1ccccc1NC1=NCC(C)S1,0,0.19502293,14322 -150651,COc1ccc(N/C=C2/CCCCC2=O)cc1,0,0.4172653,5144 -150662,CCC(=O)Nc1sccc1C(=O)OC,0,0.17335542,15823 -150672,Cc1cccc(CC2CC(=O)N(c3ccccc3)C2=O)c1,0,0.26197633,10355 -150680,CCn1ncc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl,0,0.8565611,177 -150682,CCCN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,0,0.22116707,12650 -150689,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1,0,0.15140013,17381 -150715,Cn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.47701204,3883 -150719,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1ccccn1,0,0.081182554,22144 -150729,COc1ccc(-c2nc3nc(C)cc(C)n3n2)cc1,0,0.15493919,17123 -150776,CCn1cnc2cc(NCc3nc4ccccc4n3C)ccc21,0,0.60397905,1949 -150814,CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2,0,0.65930706,1358 -150835,C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.39540672,5701 -150844,CC(C)Oc1ccc(NC(=O)c2ccncc2)cc1,0,0.2593993,10515 -150869,CCC(C)Cn1c(S(=O)(=O)O)nc2ccccc21,0,0.17792566,15486 -150880,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1,0,0.110957555,20325 -150882,Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1,0,0.4763844,3897 -150897,O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.32921565,7570 -150898,Cn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc21,0,0.20210965,13844 -150902,CCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCC1,0,0.1063778,20623 -150915,CCOCC(=O)Nc1nc2ccc(OCC)cc2s1,0,0.29448187,8892 -150923,CCC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.28185415,9417 -150932,CCS(=O)(=O)NCCCCc1ccccc1,0,0.20921044,13403 -150937,COC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C,0,0.3298678,7553 -150938,O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1,0,0.6862203,1117 -150964,CCOC(=O)C1CC=C(Cl)CC1C(=O)Nc1nccs1,0,0.21594553,12973 -150967,COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.15542844,17093 -150978,Clc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.7598238,611 -150982,Cc1ccc(Cl)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.15629214,17040 -150997,CN1C(=O)C2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21,0,0.30304378,8526 -151017,O=C(Nc1cccc(C(F)(F)F)c1)c1ccco1,0,0.26359907,10267 -151018,CCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,0,0.291598,9038 -151035,COCC(=O)Nc1cccc2ccccc12,0,0.16264494,16565 -151040,CCOc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.25693986,10634 -151053,COc1cc(OC)c(NC(=O)Nc2ccc(OC)c(OC)c2)cc1Cl,0,0.36343855,6543 -151060,Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1,0,0.08623632,21841 -151071,CC1CCN(C(=S)c2ccccc2O)CC1,0,0.25954506,10503 -151084,CCC(CC)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.08645035,21828 -151092,CS(=O)(=O)N(CC(N)=O)Cc1ccc(Cl)cc1,0,0.10213121,20867 -151103,O=C(Nc1ccon1)c1ccc(Br)o1,0,0.19326475,14449 -151104,COc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.41950235,5096 -151119,CCOc1cc(C(C#N)N2CCOCC2)ccc1OC,0,0.1485409,17581 -151125,O=C(O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.19262388,14498 -151126,CCc1ccc(C(=O)NCc2cccs2)s1,0,0.21845329,12822 -151152,C=CCSc1nnc(C)n1-c1ccc(Cl)cc1,0,0.2164165,12951 -151156,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17449492,15733 -151175,Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1,0,0.35881028,6677 -151179,CCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.15570451,17078 -151183,CN(c1cccc(NC(=O)CCSc2ccccc2)c1)S(C)(=O)=O,0,0.14868242,17574 -151215,CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.15292262,17276 -151219,Cn1c(-c2ccccc2)cnc1SCC(=O)NCc1ccco1,0,0.15861776,16834 -151240,COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.169475,16068 -151243,CCOC(=O)Nc1cc(C)ccc1OC,0,0.22318234,12521 -151248,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.15294303,17273 -151270,O=c1c2ccccc2ncn1C1CCCCC1,0,0.27666652,9653 -151282,CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1,0,0.2537689,10769 -151284,CC(NS(=O)(=O)c1ccc(Br)cc1)C(N)=O,0,0.11653791,19919 -151313,CCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1,0,0.5101595,3306 -151331,COc1ccc(CNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,0,0.28392872,9335 -151332,CSc1nc(C)cc(-n2ccc(=O)[nH]c2=O)n1,0,0.18640643,14905 -151333,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.19705872,14193 -151336,CCCCc1nnc(NC(=O)C2CCCO2)s1,0,0.16233343,16579 -151340,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12,0,0.21950184,12758 -151355,Cc1ccccc1NC(=O)c1ccccc1,0,0.17908248,15406 -151359,Cc1cc(C)n(C(CC(=O)O)C(=O)O)n1,0,0.10524921,20685 -151377,CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.23062637,12062 -151395,N#CCCSCc1ccc(C(=O)O)o1,0,0.09300783,21453 -151448,CCCNC(=O)CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCC,0,0.07196237,22564 -151462,CCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C)nc1C,0,0.31246144,8157 -151469,CC(=O)N(C)c1ccc(OCC(O)COc2ccc(N(C)C(C)=O)cc2)cc1,0,0.2956825,8844 -151483,[O-][n+]1onc2c1CCc1nnccc1-2,0,0.34304926,7128 -151486,O=C(Nc1ccccc1N1CCCCC1)c1cccs1,1,0.49858755,3499 -151495,COC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.19387732,14410 -151499,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,0,0.22460148,12430 -151503,Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.26509356,10194 -151514,CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.13249566,18747 -151524,COc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1,0,0.32128513,7849 -151577,CCOC(=O)c1cc(C)sc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.1943799,14373 -151591,CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.27533644,9706 -151615,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.11110476,20316 -151617,O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCO)Cc1ccccc1,0,0.31745493,7980 -151638,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)no1,0,0.16771625,16194 -151647,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.4607512,4190 -151651,O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1,0,0.28549537,9272 -151656,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1,0,0.18600649,14933 -151657,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1,1,0.6983432,1010 -151660,CC1=C(C(N)=O)C(c2ccc(C)o2)C(C(N)=O)=C(C)N1,0,0.35811153,6702 -151677,COc1cc2nc(C)sc2cc1SC,0,0.121669024,19548 -151684,COC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.16578695,16324 -151690,N#Cc1ccsc1NC(=O)CSc1ncn[nH]1,0,0.2286287,12184 -151729,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1OC,0,0.33560726,7351 -151745,O=C(O)CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.07673865,22362 -151782,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccn1,0,0.1064326,20618 -151783,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1O,0,0.45841643,4235 -151788,CCCC1=C(C(=O)OCC)C(c2ccccc2OCC)NC(=O)N1,0,0.18344237,15087 -151790,CCCCS(=O)(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,1,0.20374279,13737 -151817,COc1ccc(OC)c(C(O)c2nc3ccccc3n2C(C)C)c1,0,0.53862375,2873 -151831,COc1cccc2c3c(c(C)nc12)CC(C)O3,0,0.440356,4644 -151842,Cc1nn(-c2ccccc2)c(CC(C)(C)C(=O)O)c1C(=O)O,0,0.083033554,22024 -151849,O=C(NCc1cccc(Cl)c1)c1cnccn1,0,0.15746005,16937 -151850,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCc1ccco1,0,0.52460545,3077 -151871,CCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.18311578,15121 -151918,CC(C)(C)C(=O)c1sc(Nc2ccccc2)nc1N,0,0.42335987,5015 -151919,CC(C)(C)C1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.19095074,14624 -151926,CC1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.08594685,21861 -151936,CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1O,0,0.1960067,14257 -151938,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3nccs3)ccc12,0,0.30098256,8623 -151951,Cc1cc(C)n2nc(NCc3ccccc3)nc2n1,0,0.19271979,14490 -151952,COCc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1,0,0.25090852,10927 -151995,Cc1cc(C)cc(Oc2ccc(N)cc2)c1,0,0.5010035,3458 -152007,COC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.31065914,8244 -152009,O=S(=O)(N1CCOCC1)N1CCN(c2ccccc2F)CC1,0,0.13126035,18826 -152017,COc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1,0,0.4456267,4528 -152030,O=C(O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.15151583,17370 -152038,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.55255085,2648 -152045,O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1,0,0.22213623,12584 -152053,CC(C)c1cc(NC(=O)C(C)(C)C)cc(C(C)C)c1O,0,0.2872334,9197 -152069,Cc1ccc(N2CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1,0,0.14094767,18173 -152081,Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(N)=O,0,0.09953148,21040 -152087,COc1ccc(NC2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.33832884,7267 -152106,Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12,1,0.69698304,1019 -152110,CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.16572629,16327 -152124,Clc1cc(Cl)c(OCc2nc(-c3ccccn3)no2)cc1Cl,0,0.2981648,8745 -152130,CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O,1,0.35398632,6821 -152142,CCC1(CC)Cc2ccccc2C(N)=C1C#N,0,0.3603976,6624 -152150,Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21,0,0.50652874,3356 -152168,CCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.19189514,14555 -152173,CCN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.14355268,17970 -152180,Cc1ccc(CC23CN4CCN(CC(C4)C2O)C3)c(C)c1,0,0.28415203,9324 -152191,O=C(c1ccc(Cl)s1)N1CCOCC1,0,0.09528571,21314 -152192,Cc1ccc2cc(S(=O)(=O)NCCCC(=O)O)ccc2c1,0,0.14664045,17731 -152206,CN(c1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.097451635,21169 -152226,Cc1nc(-c2ccccc2O)n(S(=O)(=O)N(C)C)n1,0,0.23570552,11756 -152236,O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11444838,20060 -152239,CC(C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.25661656,10645 -152242,COC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.14624634,17769 -152254,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.36818042,6414 -152297,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1,0,0.17120433,15943 -152302,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(C)(=O)=O)CC1,0,0.1639089,16472 -152306,CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1,0,0.43080184,4850 -152312,CC(C)COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.36958998,6371 -152322,Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N,0,0.30905858,8299 -152329,Cc1sc(NC(=O)C2CCCO2)c(C#N)c1C,0,0.41855946,5113 -152334,COc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,0,0.40263766,5495 -152358,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.13410835,18657 -152359,COCCSc1ccccc1C(=O)Nc1nccs1,0,0.22498205,12410 -152377,Cc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1,0,0.16565521,16336 -152379,O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1,0,0.3043446,8468 -152385,O=C(CC1SCCNC1=O)Nc1cc(Cl)cc(Cl)c1,0,0.23503713,11794 -152396,O=C(O)CCCC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.056087356,23100 -152418,CCCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.20290177,13788 -152421,CCCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.25759882,10610 -152427,O=c1cc(NCc2ccccc2)c2ccccc2o1,0,0.62525815,1720 -152443,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)CC1,0,0.22757882,12255 -152453,C=CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1,0,0.16774774,16193 -152455,CCOC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OCC)c1,0,0.18524562,14971 -152467,COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cccc(OC)c1OC,0,0.33165574,7496 -152481,O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12,0,0.7822179,488 -152482,COC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.20876236,13423 -152497,CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.48856112,3680 -152507,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1,0,0.39970365,5569 -152521,COc1ccc(N=C2SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2C)cc1,0,0.27683693,9643 -152523,COc1ccccc1NC(=O)CCC(=O)O,0,0.092071615,21506 -152546,CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O,0,0.46822906,4053 -152562,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,0,0.47516584,3923 -152586,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(OC)c1,0,0.40292722,5487 -152590,COc1ccc(N2CC(C(=O)NCc3ccccc3)CC2=O)cc1,0,0.1523393,17314 -152645,CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.3177514,7968 -152650,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.33214208,7481 -152661,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.13987492,18264 -152678,CC12CCC(C(=O)N3CCc4ccccc43)(CC1=O)C2(C)C,0,0.22935164,12136 -152687,CCc1cc(C(=O)Nc2ccccc2)cs1,0,0.2962319,8821 -152690,COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1O,0,0.09937776,21048 -152692,Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.09752086,21165 -152723,O=C(NCc1ccccc1Br)c1ccco1,0,0.18697517,14862 -152724,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12,0,0.11591196,19960 -152759,Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.7025382,979 -152764,Cc1nc2ccccc2nc1N1CCC(C)CC1,0,0.38919103,5849 -152773,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,0,0.13213898,18772 -152789,Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O,0,0.15583025,17069 -152796,COCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.122272536,19508 -152821,COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,0,0.21402371,13104 -152846,CCOC(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.21464635,13065 -152867,COc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OCC(=O)N4CCCCC4)cc3)C2)cc1,0,0.11073148,20339 -152876,Fc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,0,0.32515246,7708 -152879,COc1ccccc1NC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.10644713,20617 -152882,COc1ccccc1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.14282888,18023 -152909,Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.3262707,7672 -152915,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1,0,0.10816853,20503 -152943,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.2954172,8854 -152951,CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.2877769,9179 -152960,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.06909793,22678 -152969,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.21375687,13120 -152995,COc1ccc(S(=O)(=O)NCc2ccccn2)c(Cl)c1Cl,0,0.30076152,8630 -152996,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.106015086,20645 -152998,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.31700802,7999 -153000,C=CCn1c(C(C)NC(=O)CC)nc2ccccc21,0,0.23556338,11765 -153001,COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccc2C(F)(F)F)c(OC)c1,0,0.47792774,3868 -153023,CC(=O)c1c(C)nn(CC(O)COc2ccc3c(c2)CCC3)c1C,0,0.3239436,7759 -153032,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1,0,0.19614924,14250 -153048,Cc1nnc(SCc2ccccc2C#N)n1-c1ccccc1,0,0.2305715,12065 -153058,O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,0,0.52650666,3050 -153065,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2,0,0.20643698,13576 -153072,COc1ccc2nc(SCC(N)=O)[nH]c2c1,0,0.17572826,15647 -153104,COc1cccc(C(=O)n2cnnc2N)c1OC,0,0.16677725,16266 -153105,O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccn1,0,0.06455963,22850 -153131,O=c1c2cc(Cl)cc(Cl)c2nc(CN2CCOCC2)n1-c1ccccc1F,0,0.5362794,2918 -153132,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.5818056,2236 -153136,Cc1ccc(C(C)NC(=O)c2ccco2)cc1C,0,0.23348664,11876 -153143,Cc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1Cl,0,0.26432434,10233 -153147,Fc1ccc(CN2CCSCC2)cc1Br,0,0.24615495,11173 -153155,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.18208975,15195 -153160,COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1,0,0.34946045,6942 -153169,CCOC(=O)c1c(N)n[nH]c1-c1ccc(OC)cc1,0,0.33176392,7493 -153172,CCOCc1nnc(NC(=O)c2ccco2)s1,0,0.21007687,13356 -153199,COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)c1,0,0.38427782,5980 -153207,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1F,0,0.18243115,15166 -153217,CCn1cc(C(C)NC(=O)COc2ccc(Cl)cc2C)c(C)n1,0,0.3012689,8610 -153246,COc1cc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2cc1OC,0,0.35823944,6697 -153254,S=c1[nH]nc(-c2ccccc2Cl)n1CC1CCCO1,0,0.16288206,16547 -153258,Cc1ccc(C(=O)CS(C)(=O)=O)cc1,0,0.26550388,10166 -153288,CN1C(=O)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O,0,0.3713239,6319 -153295,COc1cc(OC)c(C(=O)Nc2ncn[nH]2)cc1OC,0,0.22770281,12247 -153309,Cn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1,0,0.11434215,20074 -153344,CCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C,0,0.18653132,14894 -153345,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)N2CCCC2C(=O)O)cc1,0,0.17457578,15725 -153416,COc1ccccc1NC(=O)CNC(=O)c1ccccc1,0,0.11675261,19906 -153463,CC(Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1,0,0.17820331,15467 -153474,Cc1ccsc1C1C2=C(CCCC2=O)Nc2ncnn21,0,0.368972,6388 -153484,CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1,0,0.27702522,9637 -153500,COc1ccc2nc(NC(=O)c3cnccn3)sc2c1,0,0.53333396,2948 -153509,COc1cccc(N2CCN(C3CCCC(C)C3)CC2)c1,0,0.30183887,8589 -153512,CCCc1nnc(SCCSc2nnc(CCC)n2N)n1N,0,0.18393518,15050 -153527,Cc1cnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1,0,0.26117325,10414 -153530,O=C(Nc1cccc(F)c1)c1c(F)c(F)c(F)c(F)c1F,0,0.64962465,1463 -153552,O=C(O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.07000215,22645 -153561,NC(=O)CS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.10482484,20706 -153585,O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CCCO1,0,0.2997352,8666 -153592,CCCOc1ccc(-c2cnc(SCC(N)=O)nc2N)cc1,0,0.2683124,10016 -153611,Cc1c(Cl)cccc1NC(=O)NC1CCCCC1,0,0.15439054,17163 -153616,COc1ccc(Cl)c(NCCC(=O)O)c1,0,0.21859542,12812 -153639,CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O,0,0.15637739,17029 -153678,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1,0,0.1928983,14474 -153693,COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1,0,0.41457397,5203 -153699,COc1ccccc1C(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.17105319,15957 -153764,Cc1ccc(-c2nc(-c3cccnc3)no2)c(C)c1,0,0.2661838,10127 -153777,O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCOCC3)ncc21,0,0.3942662,5728 -153780,CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(C)(=O)=O,0,0.09760054,21158 -153784,Cc1cccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)c1,0,0.64090085,1552 -153819,COc1ccc(NC(=O)NC(C)c2ccncc2)cc1OC,0,0.12487332,19308 -153828,COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.20650768,13572 -153830,CCOC(=O)N1CCN(Cc2ccccc2F)CC1,0,0.12569602,19247 -153839,Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-],0,0.36773837,6429 -153842,OCCOc1ccc(C2=NCCO2)cc1,0,0.1889738,14734 -153845,O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.08494472,21921 -153904,COc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1OC,0,0.10124526,20929 -153924,CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1,0,0.37158707,6311 -153942,O=C1c2ccccc2C2(c3ccccc3)NCCN12,0,0.32583088,7685 -153948,CC1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.26174375,10371 -153958,CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1,0,0.4085854,5340 -153964,CC(C)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.4310583,4847 -153993,CSc1ccccc1-n1nnnc1SCC(=O)NCc1cccs1,0,0.16017114,16733 -154027,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.29110646,9057 -154029,CC1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.1439862,17934 -154033,NS(=O)(=O)c1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.13176236,18795 -154034,COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3ccccc32)c1,0,0.53989655,2851 -154036,COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1,0,0.591109,2129 -154046,COc1cccc(Nc2ncccc2C(=O)NCc2ccccc2)c1,0,0.29874608,8716 -154061,CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3,0,0.66705024,1279 -154068,COC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.33747262,7290 -154074,CCSCCNC(=O)c1cncc(Br)c1,0,0.18324137,15111 -154097,CC(C)=CC(=O)Nc1ccc2c(c1)OCO2,0,0.25897855,10538 -154102,CCn1c2c(c3ccc(OC)cc31)CCCC2=O,0,0.42009386,5082 -154112,Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.0740741,22482 -154116,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)on2)cc1OC,0,0.31991506,7891 -154125,CSc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.17020142,16021 -154140,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1,0,0.121023506,19592 -154146,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1Cc1ccccn1,0,0.08672355,21813 -154148,O=C(NCc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1,0,0.26384702,10257 -154173,O=C(CCN1CCc2ccccc2C1)Nc1ccccc1F,0,0.25006142,10976 -154175,CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.11405109,20101 -154179,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C)CC1,0,0.4695939,4025 -154215,CC(=O)NC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.20821539,13459 -154221,CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N,0,0.332877,7454 -154222,CCOC(=O)Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.26095468,10427 -154225,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccncc2)cc1,0,0.15403408,17199 -154233,Cc1ccccc1OCc1nc(-c2ccccc2)no1,0,0.29030976,9090 -154286,O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.14280424,18026 -154297,CC(C)(C)OC(=O)N1CCCC1C(=O)O,0,0.138562,18365 -154299,Cc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1C,0,0.20703639,13534 -154304,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1,0,0.3214222,7840 -154315,O=C(O)C1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.12220938,19511 -154347,Cc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1Cl,0,0.11288544,20185 -154350,CN(C)C(=O)Nc1cccc(OC(=O)N(C)C)c1,0,0.13977827,18276 -154365,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1,0,0.3313444,7511 -154368,Cc1ccc(OCCCCn2ccnc2)c(Cl)c1,0,0.3217731,7827 -154382,CCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.27985984,9510 -154384,CC(C)OC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.21854551,12813 -154392,CN(C)CCNC(=O)c1cc2ccccc2oc1=O,0,0.17118852,15946 -154393,C=CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.12515861,19287 -154395,Cn1ncc(C#N)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.4483009,4469 -154403,Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)no1,0,0.3022648,8568 -154414,CCCC(CCC)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.27484414,9736 -154420,CCOc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,0,0.5564229,2601 -154422,COc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1OC,0,0.10512268,20692 -154434,COc1cnn(-c2ccccc2)c(=O)c1N(C)C,0,0.2723746,9835 -154450,CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.17713165,15538 -154454,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1,0,0.15663522,17000 -154460,COC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O,0,0.26979297,9943 -154472,CCOc1ccc(NC(=O)c2ccncc2)cc1,0,0.25467286,10736 -154484,CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,0,0.53304344,2952 -154532,Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2ccccc2o1,0,0.2439227,11292 -154549,COc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC,0,0.31343758,8124 -154550,COc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC,0,0.095976554,21270 -154555,COc1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.3319349,7486 -154591,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O,0,0.19404556,14395 -154596,O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1,0,0.24994011,10982 -154623,CCOC(=O)CS(=O)(=O)c1ccc2ccccc2c1,0,0.2765549,9656 -154626,COc1cc(Br)cc2cc(C(=O)N3CCCCC3C)c(=O)oc12,0,0.40515673,5422 -154656,CN(C)S(=O)(=O)N(Cc1ccc(Br)cc1)c1ccccc1,0,0.36241606,6568 -154658,CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,0,0.48356512,3762 -154669,COC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1,0,0.15002106,17484 -154693,O=C(c1ccccc1Oc1nnnn1-c1ccccc1)N1CCOCC1,0,0.093176715,21441 -154710,COc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.26917952,9969 -154776,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccnc1,0,0.25547826,10702 -154811,Cc1nc2ccccc2c2c1C(=O)N(C(C)C)C2=O,0,0.35283616,6859 -154831,CC(=O)Nc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.13272384,18728 -154837,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.3857154,5940 -154842,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,1,0.15930897,16786 -154867,COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1,0,0.16303849,16533 -154873,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.14684144,17719 -154926,COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F,0,0.3123207,8167 -154937,COC(=O)C1=C(C)NC(=O)CC1c1cccc(OC)c1OC,0,0.30647177,8385 -154940,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccco1,0,0.15683486,16986 -154942,CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1NC(=O)c1nn(CC)cc1Br,0,0.436466,4720 -154957,Cc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1,0,0.37443125,6241 -154966,CC(=O)Nc1cccc(-c2nnc(SCc3ccccc3C#N)n2C)c1,0,0.18411386,15037 -154985,COc1ccc(C(=O)n2nnc3ccccc32)cc1Br,0,0.26800284,10039 -154998,Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(N)=O,0,0.0926336,21471 -155008,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2o1,0,0.63611007,1600 -155033,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.1985155,14088 -155036,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24137524,11426 -155042,Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)no1,0,0.46804544,4059 -155055,COc1nc(NCCc2ccc(OC)c(OC)c2)nc(OC)n1,0,0.39593297,5686 -155070,O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1,0,0.21009125,13355 -155081,O=C(CNc1ccccc1)Nc1ccc(F)cc1,0,0.2709857,9891 -155101,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.18221638,15187 -155119,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccncc1,0,0.22565094,12365 -155125,Cc1nc(NC(=O)c2cccnc2)ccc1Br,0,0.29406744,8910 -155149,O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.17315279,15836 -155158,CCCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.16323721,16521 -155165,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nccs2)cc1,0,0.12711951,19143 -155173,O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2,0,0.2644001,10229 -155183,O=C(O)COc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.08500498,21917 -155226,CC(C)OCCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.14926136,17527 -155233,COC(=O)c1cc(C)sc1NC(=O)CCCC(=O)O,0,0.1418121,18103 -155234,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1,0,0.28475037,9306 -155240,CCOc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1,0,0.08891417,21701 -155247,C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12,1,0.30133116,8606 -155251,CS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.15848151,16850 -155261,O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cccs1,0,0.63107383,1663 -155275,COC(=O)C(O)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F,0,0.15205152,17340 -155286,CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21,0,0.45097288,4398 -155337,COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1N,0,0.24247514,11363 -155376,NC(=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.1392034,18318 -155406,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.22309858,12528 -155411,CCCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1,0,0.22192174,12599 -155434,Cc1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1,0,0.4832852,3769 -155466,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.28618866,9240 -155467,COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2)o1,0,0.44104865,4633 -155472,CCC1CCCCN1C(=O)c1nn2cccnc2c1Cl,0,0.22617944,12332 -155473,CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCOCC1,0,0.12085128,19615 -155477,Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N,0,0.6084993,1898 -155480,O=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1,0,0.107524455,20555 -155531,O=C(CN1CCOCC1)NCc1ccccc1,0,0.13286957,18717 -155552,O=C(Cn1cnc2ccccc21)NCc1ccccc1,0,0.21371475,13123 -155577,O=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.34394258,7094 -155579,CCOc1ccc(OCC)c2sc(C)nc12,0,0.39696226,5656 -155605,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.34491,7068 -155632,CCCCOC(=O)Nc1nnc(CCOCC)s1,0,0.17812417,15469 -155643,CCOc1ccc(C(=O)NCc2cccs2)cc1,0,0.20473129,13687 -155653,Brc1ccc(-c2nc(-c3ccncc3)no2)o1,0,0.21047805,13332 -155658,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1,0,0.14849739,17584 -155677,Cc1c(C(=O)N2CCCCCC2)oc2ccccc12,0,0.20363103,13744 -155692,CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1,0,0.12376653,19386 -155697,COCCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.25055334,10950 -155708,COc1cccc(Oc2ccc(N)cn2)c1,0,0.30814397,8327 -155712,COC(=O)NCc1cc2cc(Cl)ccc2[nH]1,0,0.24357721,11308 -155731,O=C(c1ccc(Br)o1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14121012,18156 -155736,Cc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.5014555,3448 -155751,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.14752126,17670 -155768,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCC2)cc1OC,0,0.05839817,23042 -155773,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1,0,0.30981025,8275 -155821,C=CCN1C(=O)CS/C1=N/c1nccs1,0,0.30227116,8567 -155837,CC(C)C(=O)Nc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.0892474,21674 -155846,COc1ccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)cc1,0,0.79965585,403 -155858,Cc1cc(C(=O)NCc2ccccc2F)cs1,0,0.13571663,18552 -155863,CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(Cl)c1,0,0.098603375,21082 -155869,CN(C(=O)c1ccccc1Cl)C1CCCCC1,0,0.1520357,17343 -155877,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccncc1,0,0.20745035,13504 -155889,COc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.10794706,20514 -155937,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.24193706,11391 -155940,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(F)c1,0,0.1806931,15297 -155955,Cc1ccc(SC(C)C(=O)NCC(C)C)cc1,0,0.27356738,9796 -155968,CS(=O)(=O)N(CC(N)=O)c1ccc(F)c(Cl)c1,0,0.09102448,21575 -155972,CS(=O)(=O)NCc1ccc(C(=O)NCc2ccccc2)cc1,0,0.1557293,17074 -155976,CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.076714076,22366 -155979,CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,0,0.44057783,4642 -155981,Cc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1,0,0.22004375,12718 -155988,C/C=C/c1ccc(OCCn2cncn2)c(OC)c1,0,0.37894306,6122 -156016,COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC,0,0.52843153,3020 -156026,COC(=O)c1c(C(=O)OC)c(C)n(Cc2ccco2)c1C,0,0.26382273,10259 -156049,CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1,0,0.45242375,4365 -156055,COc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1F,0,0.346098,7039 -156065,Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18971404,14688 -156067,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1C,0,0.061137337,22956 -156070,Cc1ccc2c(c1)CCCN2C(=O)c1ccc2c(c1)OCO2,0,0.40143335,5519 -156075,Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1,0,0.6501247,1456 -156077,COc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccccc1Cl,0,0.47395945,3945 -156092,C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O,0,0.5275248,3030 -156115,CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.15523443,17105 -156135,O=C(O)COc1cccc(NC(=O)C2CCCO2)c1,0,0.12529051,19276 -156141,Cc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,0,0.18468922,15000 -156147,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2C)cc1,0,0.18219969,15190 -156185,CS(=O)(=O)N(Cc1ccco1)Cc1ccccc1Cl,0,0.26063222,10444 -156188,c1ccc(OCCCCn2cnc3ccccc32)cc1,0,0.39797103,5632 -156218,CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.17178997,15909 -156235,Cc1ccccc1CSCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.10918556,20420 -156256,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.3101938,8259 -156259,CC(C)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.18873091,14751 -156279,COc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.47020042,4017 -156284,CCCOc1ccc(Cn2cnc3ccccc32)cc1,0,0.47201675,3974 -156292,CCCc1cc(=O)[nH]c(Nc2ccc(OC)c(Cl)c2)n1,0,0.45451486,4314 -156311,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,0,0.13493066,18607 -156317,COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1,0,0.21211657,13225 -156327,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)nc2C)cc1,0,0.1315193,18809 -156330,Cc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1C,0,0.45378256,4328 -156331,CCc1noc(C)c1C(=O)N1CCOCC1,0,0.04980256,23240 -156363,COc1cccc(OCc2nc3ccccc3c(=O)n2N)c1,0,0.42323673,5016 -156415,COc1cc(S(=O)(=O)N2CCOCC2)c(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.19288012,14476 -156419,COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N,0,0.39615652,5678 -156444,COc1ccccc1Nc1nc(N)nc(CSc2nnc(C)s2)n1,0,0.26394534,10248 -156458,CCc1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.29083887,9067 -156463,CC(NC(N)=O)C12CC3CC(CC(C3)C1)C2,0,0.29876363,8713 -156477,CC(=O)N1CCN(Cc2nc3cc(NS(C)(=O)=O)ccc3n2C)CC1,0,0.087208755,21780 -156482,O=C(Nc1cccc(O)c1)c1ccc(Br)cc1,0,0.39019585,5822 -156483,COc1cc(C(=S)N(C)C)ccc1O,0,0.2215897,12624 -156490,CC(C)COC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.053775303,23159 -156520,CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.12524849,19279 -156530,COC(=O)COc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.20832956,13447 -156544,NC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.16331805,16512 -156554,CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,1,0.84407485,225 -156560,COc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12,0,0.1185229,19779 -156561,NC(=O)c1ccccc1N/C=C/C(=O)c1ccco1,0,0.23306213,11904 -156601,CCOCC(=O)Nc1cccc(Br)c1,0,0.19216485,14533 -156603,O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1,0,0.24331978,11325 -156604,N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1,0,0.77635676,522 -156611,CCCc1cn(S(=O)(=O)c2ccc(OC)cc2OC)nc1N,0,0.22024827,12707 -156658,CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.65676063,1386 -156678,CC(C)=CCCC(C)CN1CCC(O)CC1,0,0.26500893,10198 -156684,O=S(=O)(NCc1ccccc1Br)c1cccs1,0,0.20583579,13612 -156754,CC(=O)c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,0,0.27390355,9778 -156765,CCOC(=O)C1CCN(C(=O)C2CCCCC2)CC1,0,0.048543077,23265 -156782,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2756883,9691 -156796,CC(CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1,0,0.24044172,11482 -156808,COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1,0,0.5546432,2625 -156842,COC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C,0,0.3216083,7830 -156851,CCOC(=O)CSc1nc(C)c(C(=O)OCC)s1,0,0.22689207,12288 -156853,CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.21594606,12972 -156858,COc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1,0,0.43898702,4670 -156859,CNS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.08764935,21761 -156866,O=C(NCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1,0,0.2089594,13415 -156891,CN(Cc1nc2ccccc2n1C)S(C)(=O)=O,0,0.14692138,17714 -156902,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.12921537,18986 -156908,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.20181695,13864 -156933,CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1,0,0.3820709,6030 -156980,CCN1C(=O)CC(N2CCC(Nc3ccc(OC)cc3)CC2)C1=O,0,0.19979173,13992 -156984,COCCSc1nnc(NC(=O)C2CCCO2)s1,0,0.16566648,16334 -156990,CCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.32903877,7578 -156992,O=C(O)C1CCCCC1C(=O)NCc1ccc(F)cc1,0,0.12862185,19031 -156999,CCOc1ccccc1OCC(=O)NCc1ccco1,1,0.1578269,16906 -157009,CC1=CCC2C(=O)N(c3ccc(Br)cc3C)C(=O)C2C1,0,0.3813612,6052 -157020,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.55915546,2558 -157046,NC1=NC[C@H](Cc2ccccc2)N1CC1CCCCC1,0,0.17870845,15429 -157067,COc1ccc(C2=NOC(C)(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.34643957,7028 -157069,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccccc2F)=NO1,0,0.7181047,872 -157086,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.31014517,8261 -157095,C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.353498,6838 -157104,COC(=O)[C@@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C,0,0.30776396,8339 -157105,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C,0,0.11979915,19691 -157108,COCCN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.11247252,20216 -157118,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc(OC)cc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.2935684,8933 -157125,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccco1,0,0.26854658,10003 -157140,CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1,0,0.3056778,8409 -157147,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.1598524,16749 -157189,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1,0,0.31530926,8062 -157196,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)n1,0,0.33044025,7539 -157197,CCC(C)[C@H]1CN=C(N)N1CCc1cccc2ccccc12,0,0.30860946,8319 -157216,Cc1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.30567768,8410 -157232,NCCNC(=O)c1ncsc1-c1cccc(F)c1,0,0.21048664,13329 -157239,Cc1ccc(O)c(N=Nc2ccccc2)n1,0,0.3205973,7869 -157278,Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O,0,0.2664888,10114 -157280,OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O,0,0.44217184,4599 -157282,O=C(O)C1=CCNCC1,0,0.11236416,20222 -157295,O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1,0,0.36877468,6397 -157325,CC(C)NC[C@H](O)COc1cccc2ccccc12,0,0.31857425,7938 -157332,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.11792589,19813 -157370,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.29424483,8902 -157371,CCCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C,0,0.15981223,16752 -157377,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.11822221,19796 -157383,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCC(=O)O,0,0.21137969,13274 -157397,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC1CC1,0,0.2213217,12641 -157398,CCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCC,0,0.16871192,16128 -157400,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC=C,0,0.449244,4446 -157422,COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1,0,0.5148215,3236 -157430,CCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(CC)CC)cc1,0,0.28658277,9226 -157434,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)CC1C,0,0.14297187,18011 -157441,O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.2326459,11931 -157510,CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.09704336,21198 -157514,COC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.09997107,21009 -157530,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.11875302,19762 -157535,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C,0,0.43600732,4732 -157545,C=CCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCCC,0,0.12554476,19256 -157567,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1752324,15673 -157568,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.12214615,19514 -157573,O=S(=O)(c1ccccc1)[C@@]1(c2ccc(Br)cc2)C[C@@H]2ON=C(c3ccccc3)[C@@H]2C1,0,0.6771624,1198 -157575,C=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1,0,0.1397839,18275 -157579,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.1753349,15667 -157584,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.1637513,16481 -157591,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC1CC1,0,0.17416815,15766 -157598,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2cccc(Br)c2)N(C)C31,0,0.27899027,9542 -157601,C=CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.2374517,11660 -157616,CC(C)(C)c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.70494413,961 -157622,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.15105757,17416 -157637,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(OC)cc4)C(=O)N23)cc1,0,0.11964291,19697 -157638,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(OC)c1,0,0.30415007,8476 -157641,CC(C)C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.21789765,12855 -157686,COCOc1ccc(-c2cc(=O)c3c(OCOC)cc(OCOC)cc3o2)cc1,0,0.6420854,1538 -157753,CCCC[C@@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.17369993,15800 -157776,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.17236407,15879 -157778,COCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCOC,0,0.10691574,20590 -157783,O=C(NCc1cccc(C(F)(F)F)c1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.6328985,1640 -157786,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCNCC1,0,0.21299875,13171 -157796,CC(C)(C)c1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.67597455,1210 -157797,Brc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1,0,0.8531681,192 -157799,CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC,0,0.2518063,10871 -157811,O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1,0,0.3871142,5915 -157817,Cn1ccnc1-c1nnn(-c2ccc(F)cc2)n1,0,0.18343572,15088 -157851,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.5559532,2609 -157854,COC(=O)c1c(C)cc(O)c(C=O)c1O,0,0.44293183,4587 -157895,O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1,0,0.111380406,20296 -157920,CC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(N)=O,0,0.089080796,21691 -157935,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,0,0.4581623,4243 -157936,O=C(O)c1cccc(O)c1O,0,0.106315084,20628 -157941,O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,1,0.57541835,2309 -158018,COc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37245283,6294 -158038,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1,0,0.22820736,12215 -158045,CC(=O)n1c(=O)oc2ccccc21,0,0.22326298,12511 -158066,O=S(=O)([O-])CCS,0,0.19804324,14120 -158067,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,0,0.4316452,4834 -158069,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1,0,0.15464416,17144 -158071,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,0,0.1303753,18895 -158083,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ncccn2)cc1OC,0,0.14204799,18087 -158095,Cc1cc(=O)n2[nH]cnc2n1,0,0.11181393,20254 -158112,COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1,1,0.64487875,1518 -158155,CCOC(=O)c1ccccc1NC(=O)c1c(N)n(C)c(=O)[nH]c1=O,0,0.12795237,19084 -158172,Cc1ccc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1,0,0.17373447,15797 -158178,Cc1ccc(C)c(C2=NNC(=O)CC2)c1,0,0.45843476,4234 -158192,O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21,0,0.33068514,7534 -158194,COc1cc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC,0,0.31585947,8041 -158212,O=[N+]([O-])c1ccc(-c2cn3c(n2)SCC3)cc1,0,0.27811795,9586 -158215,FC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.26864648,9995 -158224,CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl,0,0.38037524,6083 -158225,Cc1cc(S(=O)(=O)NCCc2ccncc2)cc(C)c1F,0,0.15772896,16913 -158238,C=CCNC(=O)C1CC2c3ccccc3C1c1ccccc12,0,0.4302431,4860 -158264,COc1ccccc1C(NC(C)=O)c1c(O)ccc2ccc(O)cc12,0,0.75761575,628 -158284,C=CCOc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.29034385,9089 -158300,O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1,0,0.21384092,13113 -158302,CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.38115788,6056 -158307,COc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.14496928,17857 -158310,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)c1,0,0.3577912,6713 -158314,CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1,0,0.15073098,17436 -158332,C/C(=N\NC(=O)CN1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.12506962,19293 -158341,CN(C)N1C(=O)/C(=C/c2ccco2)SC1=Nc1ccccc1,0,0.6370094,1593 -158345,CCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.3791226,6116 -158355,N#CCCCCn1ccc(NC(=O)c2ccc(Cl)cc2O)n1,0,0.22448066,12441 -158358,Brc1ccc(CN2CCCCCC2)cc1,0,0.26327747,10286 -158359,C/C(=N/O)c1ccc2ccc3ccccc3c2c1,1,0.58566153,2200 -158368,O=S(=O)(Nc1ccccc1Cl)c1ccc(-c2ccccn2)s1,0,0.58718973,2185 -158381,COC(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)c1C(=O)OC,0,0.67285335,1232 -158386,Cc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1,0,0.24450755,11267 -158394,O=C(N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.261902,10361 -158408,ONC(=Nc1ccccc1Cl)c1c(F)cccc1F,0,0.33624798,7323 -158421,CN1CCOCCOc2ccccc2OCCOCC1,0,0.18138361,15250 -158426,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.31461477,8085 -158432,O=c1[nH]nc(-c2ccccc2)cc1-c1ccccc1,0,0.5832973,2224 -158439,O=C(Oc1cccc2c(O)cccc12)c1ccco1,0,0.48972458,3662 -158447,COc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.2503457,10958 -158490,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl,0,0.66421074,1311 -158509,Cc1ccc(CNC(=O)c2sccc2C)cc1,0,0.21212043,13224 -158510,COc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.3401305,7214 -158514,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1,0,0.768382,566 -158528,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1,0,0.5943819,2077 -158550,CN(C)c1ccc(CCc2ccc(N)cc2)cc1,0,0.4474664,4486 -158552,Cc1ccccc1N=Nc1c(O)[nH]c2ccccc12,0,0.6698443,1259 -158562,O=C(NCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.16282673,16550 -158571,Cc1ccc(C)c(Nc2nc3ccccc3[nH]2)c1,0,0.5813723,2242 -158574,CC(NC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.29569784,8841 -158586,O=C(NCCCCNC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl,0,0.6345949,1624 -158590,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.3384192,7265 -158591,ClC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.44141927,4618 -158602,CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.48276347,3779 -158616,O=C(CCCc1ccccc1)NCCc1ccccc1,0,0.22398293,12473 -158621,Brc1cccc(CNn2cnnc2)c1,0,0.1709803,15961 -158628,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.15303153,17264 -158629,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.15631528,17037 -158630,Cc1ccc(N(Cc2ccccc2O)C(=O)c2ccccc2F)cc1,0,0.5714251,2363 -158636,CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1,0,0.23064578,12059 -158637,CC(C)=CC1C(C(=O)NCCc2ccccc2)C1(C)C,0,0.23808633,11618 -158639,CCOC(=O)c1cc(NC(=O)c2cccnc2)ccn1,0,0.17897001,15412 -158640,Cc1nc(Cl)sc1C(=O)Nc1ccccc1Cl,0,0.34490645,7069 -158641,COC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.35332385,6843 -158648,CCC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,0,0.7245545,833 -158675,CN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.17365554,15804 -158685,Cc1cccc(OCC(=O)Nc2ccncc2)c1,0,0.13735099,18455 -158690,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1Cl,0,0.33324727,7438 -158697,O=C(Cc1cccc(F)c1)N1CCOCC1,0,0.071571186,22580 -158701,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1F,0,0.088638544,21713 -158710,CC(=O)N(C)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1,0,0.2288889,12164 -158724,CCOc1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.4247593,4988 -158732,CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1,0,0.6757543,1212 -158734,NC(=O)C1CCN(C(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)CC1,0,0.114255905,20086 -158738,Cn1c(=O)c2c(nc3n2CC(O)CN3c2ccccc2)n(C)c1=O,0,0.24449618,11269 -158750,O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1,0,0.3081071,8328 -158753,Nc1nnn(-c2ccccc2)c1-c1ccccc1,0,0.30998486,8269 -158756,CC(=O)N(C)c1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.49245116,3618 -158791,Nc1cccnc1Sc1ccccc1,0,0.34705293,7015 -158804,Cc1cc(N(C)C)ccc1N=Nc1ccc(N)cc1,0,0.48903072,3674 -158821,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.34926787,6951 -158822,N#Cc1ccccc1Cn1c(=O)oc2ccccc21,0,0.38228917,6027 -158838,COc1cc(CNC(=O)c2cc3ccccc3oc2=O)cc(OC)c1OC,0,0.4840281,3754 -158848,CCOc1cc(C(=O)NC(C)C2CC3CCC2C3)cc(OCC)c1OCC,1,0.4291596,4884 -158856,CC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CO1,0,0.26904786,9978 -158899,O=C(Cc1ccc(Br)cc1)NCCc1ccccc1,0,0.3339245,7409 -158907,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)c1,0,0.44549087,4531 -158924,COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.47346336,3957 -158926,COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC,0,0.4295508,4873 -158930,O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cccnc2)c1)c1cccnc1,0,0.22653256,12310 -158931,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1,0,0.1484399,17590 -158942,c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.24007575,11505 -158943,Nc1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.34356782,7111 -158944,COc1ccc(CCNCc2ccc(-c3ccccc3)cc2)cc1OC,1,0.7018747,986 -158982,O=C(Nc1ccc(Br)cc1)C1CCCC1,0,0.2312203,12031 -158983,COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,0,0.384947,5962 -159002,CCN(CC)C(=O)COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc1OC,0,0.83874625,244 -159010,O=C(Nc1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12,0,0.79477316,424 -159020,Cc1ccc(C(C)NC(=O)c2cccs2)cc1C,0,0.27872396,9554 -159027,CCOc1ccc(Br)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.15411471,17192 -159034,COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1,0,0.21036743,13344 -159056,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.36030912,6628 -159072,COc1ccc(OC(=O)COc2ccc(Cl)cc2)cc1,0,0.37121943,6323 -159084,COc1ccc(S(=O)(=O)NCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.08975161,21644 -159088,Cc1cccc(/C=N\N=C\c2cccc(C)c2)c1,0,0.708235,935 -159098,COc1ccc(Cl)cc1C(=O)NN=C1CCCC1,0,0.26723623,10077 -159099,CC(O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,0,0.36496037,6507 -159100,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F,0,0.22870998,12178 -159102,Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.307756,8341 -159104,O=C(Nc1cccc(Cl)c1)C1CC1c1ccccc1,0,0.30084637,8627 -159118,Cc1ccsc1CNCCc1ccc(F)cc1,0,0.27000946,9935 -159120,COc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.46892062,4032 -159126,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc2c1OCO2,0,0.46548504,4111 -159130,CC(Sc1cccc[n+]1[O-])c1ccccc1,0,0.33519694,7371 -159133,CCNC(=S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.41375422,5216 -159141,O=C(Nc1cccc2ncccc12)c1cc(Br)ccc1Cl,0,0.62340003,1748 -159166,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cc(F)c(F)cc1Cl,0,0.3219469,7822 -159168,COc1cc(O)ccc1C(=O)CCc1ccc(O)cc1,0,0.4434806,4574 -159176,CCOC(=O)C1(Cc2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21,0,0.2390127,11562 -159185,C/C(=N\NC(=O)CCC(=O)N/N=C(\C)c1ccc(C)o1)c1ccc(C)o1,0,0.11039693,20359 -159191,C[C@H](NCc1c[nH]c2ccccc12)c1ccccc1,0,0.3548688,6798 -159240,O=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1,0,0.1057797,20654 -159248,O=C(O)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.31216425,8174 -159261,CC/C(=N/N=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0,0.52206403,3127 -159278,O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1,0,0.2779895,9591 -159288,Cc1nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2s1,0,0.14230408,18068 -159299,CC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.35587063,6769 -159302,C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OC,0,0.42162707,5061 -159309,CCn1ncc(C(=O)Nc2ccc(F)cc2)c1C,0,0.26438332,10230 -159312,Cc1cc(CC(=O)O)c2oc(-c3ccoc3)cc(=O)c2c1,0,0.35639447,6755 -159313,CC(=O)Nc1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3071069,8364 -159352,Cc1ccc(C(=O)NCc2ccc(F)cc2)s1,0,0.25784567,10598 -159355,COc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl,1,0.4654716,4113 -159381,O=C(O)c1ccc(N2C(=O)CSC2=S)cc1,0,0.19586663,14268 -159393,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,0,0.46404025,4138 -159397,Cc1ccc(CNC(=O)c2cccnc2)cc1,0,0.1442771,17913 -159427,Cc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.4517148,4383 -159431,CC(=O)NN(O)C1N(C)C(=O)N(Cc2ccccc2)C1(C)C,0,0.14380392,17952 -159461,COc1ccc(N(C=O)C(C(=O)Nc2c(C)cccc2C)c2ccccc2)cc1,0,0.51666194,3217 -159467,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C,0,0.114738666,20036 -159478,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)nc(OC)n1,0,0.29215857,9000 -159482,NNc1nc(-c2ccccc2)nc(-c2ccccc2)c1Br,0,0.8064199,370 -159492,O=C1C2C3CCC(O3)C2C(=O)N1c1cccc(O)c1,0,0.26687983,10095 -159497,Cc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccc1,0,0.36979765,6367 -159513,FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,0,0.32689476,7649 -159518,CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)(=O)c1ccccc1-2,0,0.42390513,5002 -159544,O=Cc1cccnc1SCc1ccccc1,0,0.26323977,10289 -159553,CC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.29638815,8813 -159560,CC1(CCBr)C(=O)N(c2ccccc2)c2ccccc21,0,0.31007978,8264 -159562,COc1c(C=O)cc2c3c1CCCN3CCC2,0,0.62357277,1745 -159566,O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1,0,0.3702631,6351 -159578,CCc1cnccc1CCC(=O)Nc1ccccc1C,0,0.10323675,20794 -159581,O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.18510659,14979 -159584,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.38871622,5865 -159598,Cc1ccnc(Nc2nc(-c3sc(C)nc3C)cs2)c1,1,0.47338074,3958 -159606,Cc1ccccc1-n1c(-c2ccc(Br)o2)n[nH]c1=S,0,0.35962713,6650 -159641,CN(C)CCOC1c2ccccc2CSc2ccccc21,0,0.30707604,8367 -159643,Nc1ccc2c(c1)C(=O)c1ccccc1-2,0,0.5973007,2032 -159645,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1,0,0.27109438,9886 -159650,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,0,0.28915897,9125 -159655,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Br,0,0.25458407,10739 -159667,Cc1noc(COc2ccccc2OCC(N)=O)n1,0,0.10964229,20400 -159671,COc1ccc(C)cc1NC(=O)C1CC1c1ccccc1,0,0.33906946,7239 -159701,O=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[nH]1,0,0.26287034,10307 -159706,Cc1c(C(=O)NN2CCOCC2)cccc1[N+](=O)[O-],0,0.16424096,16446 -159711,O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccccc1,0,0.6021799,1976 -159733,CCOc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.18308088,15123 -159736,CCNC(=O)CC1SC(=Nc2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O,0,0.24621657,11168 -159739,OC(COCc1ccccc1F)CN1CCCCC1,0,0.22647709,12315 -159760,CCC1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.21672197,12933 -159771,O=C(COc1ccc(Br)cc1Br)NN1C(=O)c2ccccc2C1=O,0,0.25242218,10843 -159779,COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1,0,0.34299645,7130 -159800,Cc1ccccc1-n1c(C)nc2ccsc2c1=O,0,0.37235874,6296 -159807,Cc1cc(C)c(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.26995245,9936 -159821,CC1CN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=N1,0,0.31434777,8095 -159823,CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,0,0.3437212,7107 -159831,O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.4532129,4342 -159837,COc1cccc(NC(=O)c2sc(Cl)nc2C)c1,0,0.39605224,5682 -159840,Cc1cccc(Nc2ccncc2S(N)(=O)=O)c1,0,0.25103658,10919 -159844,C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1cccnc1,0,0.27454448,9748 -159850,c1ccc(-c2nc3cccnc3nc2-c2ccccc2)cc1,0,0.7613578,598 -159860,Cc1ccccc1Sc1ccc([N+](=O)[O-])cn1,0,0.3603541,6626 -159861,CCOC(=O)Nc1cccnc1Sc1ccc(Cl)cc1,0,0.41048342,5294 -159877,O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.6487454,1472 -159879,O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)nc1,0,0.5741522,2330 -159891,Cc1ccccc1Sc1ccc(N)cn1,0,0.35612792,6760 -159927,Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O,0,0.42890579,4895 -159934,O=C(NCc1ccc(F)cc1)c1cccnc1,0,0.14222726,18072 -159988,C/C(=C\c1cccc(Cl)c1Cl)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.66611356,1289 -160000,Fc1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)cc1,0,0.5151732,3231 -160029,CC(C)(CN1CCOCC1)NS(=O)(=O)c1ccccc1,0,0.14079623,18186 -160044,CC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.45528623,4299 -160075,COc1ccccc1N1CCN(C2CCCN(C(=O)CC(F)(F)F)C2)CC1,0,0.16883542,16116 -160084,CN(CCOc1ccc(F)cc1)Cc1ccccc1,0,0.392844,5765 -160090,CC1CCN(C2(O)C(=O)Nc3ccc(Cl)cc32)CC1,0,0.23304325,11906 -160099,COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3OC)CC2)CC1,0,0.19345625,14439 -160104,COC(=O)COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.19451953,14358 -160105,COc1cccc(OCC(O)CNC2CCCC2)c1,0,0.18219982,15189 -160121,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCOc1ccc(OC)cc1,0,0.18619654,14920 -160126,CC1CCc2cc(F)ccc2N1C(=O)c1cccnc1,0,0.27063942,9908 -160135,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12,0,0.71561986,892 -160136,CN(c1ccccc1C(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1,0,0.3658158,6486 -160144,CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.21719334,12897 -160159,Cc1cc(OCCn2cncn2)ccc1[N+](=O)[O-],0,0.23282501,11920 -160186,Cc1ccccc1NC(=O)c1ccccc1-c1ccccc1,0,0.53003305,2995 -160188,Cc1cnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.29750678,8762 -160189,COCCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.09084981,21588 -160191,O=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.32900003,7581 -160203,CCS(=O)(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.19207199,14537 -160206,Cc1ccccc1COc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.1855988,14950 -160215,COc1cc(C(=O)NC(C)c2cccc3ccccc23)cc(OC)c1OC,0,0.6633393,1318 -160229,O=C(c1cc(F)c(F)cc1Cl)N1CCN(CCc2ccccc2)CC1,0,0.18410464,15039 -160259,COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)c1,0,0.5477863,2726 -160287,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cccc(F)c1,0,0.44168523,4610 -160293,Cc1c(NC(=S)NC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.21669056,12936 -160294,O=C(NC(=S)Nc1ncccn1)c1ccccc1Br,0,0.19881554,14073 -160299,O=c1c2ccccc2ncn1CCCCOc1cccc(Br)c1,0,0.45747104,4257 -160309,NC(=O)COc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.11210319,20239 -160314,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.09570854,21293 -160333,COc1ccc(OCCCN(C)Cc2ccccc2)cc1,0,0.42730638,4929 -160346,C=CCc1cc(Cl)ccc1OCCCn1ccnc1,0,0.14177376,18106 -160350,C=CCc1cc(C)ccc1OCCCn1ccnc1,0,0.114511766,20054 -160360,Cc1cc(C)cc(OCCNC(=O)CCc2ccccc2)c1,0,0.19124496,14607 -160361,COc1ccccc1NC(=O)c1cccc2c(Br)cccc12,0,0.71542555,893 -160368,COC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)nc1,0,0.33250418,7464 -160385,COc1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1,0,0.8418638,233 -160391,COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.5463289,2750 -160402,Cc1cc(OCCCN2CCCC2)ccc1Cl,0,0.24836849,11066 -160428,CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.28639984,9233 -160445,CSCCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1,0,0.17232576,15881 -160458,Cc1cccc(CC(C)NC(=O)c2oc3c(F)cccc3c2C)n1,0,0.4840974,3752 -160478,Cc1ccc(OCCCCN2CCc3ccccc3C2)cc1,1,0.46574232,4104 -160482,NC(=NCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.25372252,10770 -160484,O=C(NCCN1CCOCC1)c1cc(Br)ccc1Cl,0,0.16692197,16254 -160509,O=C(c1ccccc1[N+](=O)[O-])N1CCC2(CC1)OCCO2,0,0.14870161,17571 -160525,COC(=O)c1cccc(NC(=S)N2CCN(C)CC2)c1,0,0.12500511,19296 -160527,Cc1ccc(OCC(O)CNC2CCCC2)cc1C,0,0.24292955,11337 -160541,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1,0,0.23072913,12055 -160542,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1OC,0,0.047376484,23287 -160549,COc1ccc(NC(=O)CCOc2ccc(C)cc2)c(OC)c1,0,0.2983627,8736 -160554,CC(NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2,0,0.17965648,15375 -160583,Cc1ccc(C23CC4CC(CC(C(N)=O)(C4)C2)C3)cc1,0,0.2001584,13971 -160602,COCCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,1,0.15763098,16925 -160604,Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1C,0,0.11963543,19699 -160606,CCOC(=O)c1cnc(Cc2ccccc2)[nH]c1=O,0,0.1775001,15512 -160615,C=CCN(CC=C)C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.56405735,2480 -160620,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCSC)C1,0,0.1084643,20472 -160626,CC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1,0,0.18387872,15056 -160645,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)CC)C1,0,0.12768452,19103 -160651,CCCS(=O)(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.42272937,5032 -160676,CCC(COC)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.11593745,19959 -160687,CCN(CCO)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1,0,0.3829758,6009 -160695,Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.3952126,5706 -160702,CCOc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1,0,0.31735122,7985 -160731,CC(=O)NCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.07308808,22521 -160749,CC(C)Oc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1,0,0.56796414,2419 -160751,COc1cc(OC)c(C=O)c(OC(=O)N2CCOCC2)c1,0,0.26355958,10269 -160754,Cc1ccc2oc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)c(C)c2c1,0,0.19286579,14478 -160766,CCNC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.12992954,18929 -160786,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1,0,0.18894564,14736 -160788,O=C(Nc1nccs1)c1ccc(COc2ccccc2)o1,0,0.33674452,7307 -160790,CC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.3385532,7258 -160821,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)C1CCC1,0,0.27827695,9579 -160823,CCn1cc(CN2CCN(CCC(C)C)C(CCO)C2)c2ccccc21,0,0.19584809,14270 -160852,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1,0,0.117756695,19828 -160858,COc1cc(C(=O)NCCCOC(C)C)ccc1OC1CCN(C(C)=O)CC1,0,0.06766253,22726 -160862,CC(C)N(C)Cc1nnnn1CC(=O)NCCc1cccc(C(F)(F)F)c1,0,0.11224515,20229 -160872,CC(C)(C)CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,1,0.22528532,12389 -160874,CCN(Cc1ccc(OC)c(COC)c1)CC1CCCN(CCc2cccc(F)c2)C1,1,0.53775996,2886 -160895,COc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.44329083,4581 -160897,COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.12544228,19263 -160905,COc1ccc(N2CCN(C3CCCN(Cc4cccc(C)c4)C3)CC2)cc1,0,0.49821988,3509 -160929,O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1Cl,0,0.5882684,2169 -160957,Cc1cccc(Cc2nnc(CCC(=O)N(C)CCc3ccccc3)o2)c1,0,0.19804768,14119 -160980,O=C(NCCCc1ccccc1)c1ccc(F)cc1,0,0.2384648,11595 -160981,NS(=O)(=O)c1ccc(CNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.24521887,11228 -160987,CSCCC(=O)NC1CCCN(CCc2ccccc2)C1,0,0.11685282,19895 -160988,CCOc1cccc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)c1O,0,0.6633256,1319 -161015,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1,0,0.17829734,15459 -161029,COc1ccc(C(=O)C2CCCN(CCO)C2)c(C)c1,0,0.18856052,14768 -161067,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)c3ccccc3F)C2)cc1OC,0,0.19184187,14563 -161072,COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3C)CC2)c1,0,0.17385226,15789 -161083,COc1ccc(N2CCN(C3CCCN(C(=O)CSC)C3)CC2)cc1,0,0.12421517,19351 -161084,CSCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.1371218,18467 -161094,CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1,0,0.303992,8482 -161112,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CC(F)(F)F)c1C,0,0.31136054,8218 -161137,CC(C)N(CCO)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.33549303,7356 -161152,O=C(CCc1cccc(Cl)c1)NC1CCCN(Cc2ccccc2F)C1,0,0.23251697,11939 -161155,COc1ccccc1CN1CCCC(C(=O)c2ccccc2OC)C1,0,0.26272434,10317 -161159,COc1ccc2c(c1)C(=O)CCC2c1ccccc1,0,0.50719124,3346 -161169,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,0,0.49918482,3489 -161188,CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1,0,0.37361464,6270 -161249,CC(C)NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.31657192,8017 -161251,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.39348012,5746 -161254,COc1ccccc1CCNC1CCCCCC1,0,0.18391353,15052 -161257,CCN1CCC(N(C)C2CCCCC2)CC1,0,0.182813,15141 -161260,CCC(CO)N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.46066558,4192 -161262,Cc1ccccc1CC(=O)Nc1cc(C(C)(C)C)on1,0,0.2442172,11275 -161263,Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)O)c1,0,0.31140667,8213 -161264,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(N)(=O)=O,0,0.3958208,5690 -161299,N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1,0,0.44496027,4539 -161339,CN1CCCN(C(=O)c2cccc(Br)c2)CC1,0,0.17774266,15496 -161341,CC(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1,0,0.31808528,7957 -161357,CCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1,0,0.30133235,8605 -161360,COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl,1,0.47723627,3877 -161364,O=C(NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1,0,0.37701252,6171 -161387,CCOC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,0,0.2433838,11319 -161394,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1,0,0.5279166,3024 -161397,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccccc1,0,0.6666757,1285 -161399,N/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.26058722,10448 -161406,C(=N/NC1=NCCN1)\c1ccncc1,0,0.24194771,11390 -161413,COc1ccc(C(C)NC(=O)CCc2ccccc2)cc1,0,0.24797069,11089 -161455,CCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.22856346,12191 -161459,COc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.38759392,5905 -161460,N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.5040373,3398 -161473,COc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1,0,0.30107403,8621 -161480,Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1,0,0.47594,3905 -161487,CC1Cc2c([nH]c3ccccc23)C(=O)N1,0,0.38217282,6029 -161495,Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1,0,0.17697412,15549 -161543,COc1ccc(CNC(C)CCc2ccccc2)cc1,0,0.35908324,6666 -161544,CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12,0,0.5825636,2229 -161550,CCN1CCC(Nc2ccc(Cl)cc2)CC1,0,0.28124252,9444 -161567,Cc1ccc(OCCCCN2CCCCC2)c(C)c1,0,0.30024058,8650 -161568,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Br)cc1,0,0.5465567,2747 -161587,CCC(Oc1ccc(F)cc1)C(=O)N1CCCCCCC1,0,0.16104177,16668 -161602,CCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1,0,0.43003678,4864 -161607,Cc1cccc(C)c1OCCCCN1CCCCC1,0,0.25850216,10562 -161615,O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.6926407,1057 -161618,CC(C)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.2387317,11580 -161620,OCCn1nc(-c2ccccc2)cc1-c1ccccc1,0,0.35380077,6828 -161631,Clc1ccccc1OCCCOc1cccc2cccnc12,0,0.7158207,891 -161640,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.2118328,13245 -161664,CC1(C)CCN2CCC(C)(C)c3c(O)ccc1c32,1,0.32127792,7850 -161674,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.33618012,7332 -161689,Cc1ccc(C(=O)NC2CCCCCCC2)c(Cl)c1,0,0.25273117,10829 -161700,O=C(NNC(=O)C1CC=CCC1)c1ccccc1Br,0,0.07320978,22515 -161701,Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1,0,0.415627,5182 -161716,O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1ccncc1,0,0.53109896,2979 -161717,O=C(Nc1ccccc1)OCCOc1ccc(Br)cc1,1,0.3573803,6724 -161742,O=C(Nc1ccccc1C(F)(F)F)C1CCCC1,0,0.19863018,14083 -161758,COc1cccc(/C(C)=N/N=C(\C)c2cccc(OC)c2)c1,0,0.41659588,5158 -161771,COc1cccc(N2CCN(Cc3ccco3)CC2)c1,0,0.2957885,8837 -161780,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)O,0,0.40833098,5347 -161783,Cc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.14880985,17561 -161791,CCC(C)c1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,0,0.114635326,20041 -161802,Fc1cccc(CN2CCC(Cc3ccccc3)CC2)c1,0,0.29362392,8930 -161808,O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.3577726,6714 -161823,O=S(=O)(c1ccc(Cl)cc1)N1CCN2CCCC2C1,0,0.24406205,11287 -161826,COc1cccc(NC(=O)NCCN2CCCCC2)c1,0,0.1210542,19591 -161827,Cc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1,0,0.1442478,17914 -161838,O=C(CN1CCCCCC1)Nc1ccc(Br)cn1,0,0.21451251,13074 -161840,COc1ccc(C2=C/C(=C\c3ccccc3OC(C)=O)C(=O)O2)cc1,0,0.68196946,1152 -161841,N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1,0,0.6010111,1988 -161843,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1nc2ccccc2s1,0,0.4649125,4126 -161864,Brc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.25175413,10874 -161872,COc1ccc(C(=O)NCCCCNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.11167486,20270 -161879,Clc1cccc(OCCCn2ccnc2)c1,0,0.27878076,9552 -161885,CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1,0,0.39649686,5671 -161888,O=[N+]([O-])c1cccc(C(=NCc2ccccc2)NO)c1,0,0.31877533,7933 -161909,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1,0,0.3251199,7710 -161930,O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,0,0.590226,2143 -161939,CN(C(=O)c1cccc(NC(=O)Cc2ccccc2)c1)c1ccccc1,0,0.28022292,9493 -161943,C=CCc1ccccc1Oc1cc(F)nc(N)n1,0,0.33767545,7285 -161963,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br,0,0.19034387,14660 -161972,O=[N+]([O-])c1ccc(OCCCCCN2CCOCC2)cc1,0,0.34901142,6962 -162010,COc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.17493568,15698 -162015,OC1CCN(Cc2ccc3ccccc3c2)CC1,0,0.30285892,8536 -162016,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccccc1,0,0.3184563,7941 -162032,O=[N+]([O-])c1ccc(CN2CCCCCC2)cc1,0,0.25661525,10646 -162039,O=C(CN1CCCCC1)N/N=C/c1ccccc1Br,0,0.17144637,15928 -162040,CN(C)Cc1ccccc1C(O)(c1ccccc1)c1ccccc1,0,0.63782644,1581 -162058,Cc1ccc(C)c(CN2CCSCC2)c1,0,0.20789059,13483 -162070,COc1cc(C)c(CN2CCSCC2)cc1C,0,0.22817363,12217 -162098,Cc1ccc(OCC(O)CN2CCOCC2)cc1C,0,0.19843762,14096 -162101,Clc1cccc(OCCCCN2CCCCC2)c1,0,0.3578906,6707 -162104,COc1c(Cl)cnn(-c2cccc(C)c2)c1=O,0,0.391542,5791 -162141,COc1ccccc1CNc1ccc2c(c1)CCC2,0,0.48945725,3668 -162146,COc1cc(CN2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1O,0,0.406282,5391 -162148,COc1cccc(CSc2nccn2C)c1,0,0.14977784,17500 -162169,COc1ccccc1OCC(=O)N1CCCCCCC1,0,0.084047884,21975 -162175,CCCN1CCN(CC(=O)Nc2nnc(C)s2)CC1,0,0.06748779,22732 -162187,Cc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(Br)c1,0,0.1348301,18613 -162188,Cc1ccc(OCCCCN2CCCCC2)cc1,0,0.2924204,8981 -162197,CCc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.19088669,14626 -162209,COc1ccccc1CC(=O)NCCN1CCCCC1,0,0.12532859,19272 -162223,CC1CN(CC(=O)Nc2ccc(Br)cn2)CC(C)O1,0,0.20264351,13811 -162231,Cc1cc(NC(=O)Cc2ccccc2C)no1,0,0.1510104,17419 -162248,COc1ccc(C(C)NC(=O)Cc2cccs2)cc1,0,0.18328929,15107 -162254,COc1ccc(C(C)NS(=O)(=O)Cc2ccccc2)cc1,0,0.27741572,9612 -162268,Cc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C)n1,0,0.6469186,1500 -162282,Nc1c(-c2ccccc2)nnn1Cc1ccccc1,0,0.33627453,7322 -162283,Cc1ccc(S(=O)(=O)Oc2ccc3ccc(O)cc3c2)cc1,1,0.6415133,1547 -162302,O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(NC(=O)c2ccco2)c1,1,0.7336148,769 -162307,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.18880239,14746 -162309,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.10194506,20884 -162332,O=C(Nc1ncccn1)c1cccc(Cl)c1,0,0.19255571,14501 -162338,Nc1nc(Nc2ccc(Cl)cc2)c(NC=O)c(=O)[nH]1,0,0.5016813,3442 -162339,Cn1c(=O)[nH]c(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1=O,0,0.2245252,12440 -162342,O=Cc1cccc2ccc3cccc(C(=O)O)c3c12,0,0.5709316,2370 -162345,Nc1nnnn1/N=C/c1ccccc1O,0,0.15756781,16930 -162361,O=C(NC1=NCCS1)c1cccc(Br)c1,0,0.20511992,13665 -162372,Cc1ccccc1C(=O)NNC(=O)CCCCC(=O)NNC(=O)c1ccccc1C,0,0.12175543,19539 -162421,Cc1ccc(C)c(OC(=O)c2cccnc2)c1,0,0.2571458,10625 -162435,COc1ccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.48192176,3801 -162440,COC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.5418537,2821 -162458,COc1ccccc1NC(=O)NCCN1CCCCC1,0,0.124675356,19321 -162486,COc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1,0,0.13236333,18757 -162493,CN(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.08939341,21667 -162500,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCC(C)CC2)cc1,0,0.059098337,23018 -162529,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1,0,0.359101,6665 -162541,Fc1ccc(OCCCCCn2ccnc2)cc1,0,0.41682068,5151 -162555,COc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.61137635,1863 -162571,COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(F)c1,0,0.2067804,13559 -162584,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.33291048,7453 -162594,CCOc1cc(-c2noc(CCC(=O)NCCc3ccccc3)n2)ccc1OC,0,0.14002265,18250 -162609,Cc1ccccc1CC(=O)NC1CCCc2ccccc21,0,0.27531517,9708 -162610,Cc1ccc(C)c(NC(=O)NCCN2CCCCC2)c1,0,0.11903081,19744 -162620,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1,0,0.084921606,21924 -162621,COc1ccccc1NC(=O)NC(=O)c1ccccc1,0,0.21352145,13140 -162622,COc1ccc(OC)c(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.27448088,9751 -162628,CCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.3705639,6339 -162631,COc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC,0,0.30629575,8389 -162637,CCS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1,0,0.18451734,15011 -162657,COc1cccc(C(=O)NCC2(c3ccccc3)CCCC2)c1OC,0,0.29899833,8703 -162662,Cc1ccc2cccc(OCCCOc3ccccc3CO)c2n1,0,0.7726448,544 -162674,c1ccc(SCCCCN2CCOCC2)cc1,0,0.22899817,12159 -162684,Cc1cc2c(NC3CCCCC3)ncnc2s1,0,0.38903275,5852 -162690,Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3C)cc(C(=O)O)c2)c1C,0,0.3048589,8445 -162694,CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.20779938,13488 -162697,CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C,0,0.33938327,7231 -162729,COc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1,0,0.23350473,11875 -162746,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1,0,0.29544997,8852 -162754,Cc1ccc([N+](=O)[O-])c(OCCCN2CCC(Cc3ccccc3)CC2)c1,0,0.38120618,6053 -162760,COCc1cc(=O)[nH]c(N2CCN(c3ccccc3OC)CC2)n1,0,0.26076382,10438 -162773,CCOC(=O)C1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.071010984,22607 -162782,CCOCCCNC(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.055536747,23112 -162787,CCC(NC(=O)Cc1cccs1)c1ccccc1,0,0.2554385,10705 -162792,CCc1ccccc1NC(=O)NCCN1CCCCC1,0,0.12641376,19192 -162794,Cc1cccc(CC(=O)NC2CCN(C)CC2)c1,0,0.1482595,17604 -162798,COc1ccc(C(NC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.38305748,6007 -162802,CCc1nc(SCc2ccccc2C#N)n[nH]1,0,0.22458641,12433 -162822,COc1cc(CNC2CCCCCCC2)ccc1OCC(N)=O,0,0.1378023,18423 -162827,CCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1,0,0.11154661,20280 -162840,CCCN1CCC(NC(=O)Cc2ccc(C)cc2)CC1,0,0.17513843,15684 -162841,O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2C1=O,0,0.18089554,15283 -162845,COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.7073037,944 -162851,CC(=O)Oc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1,0,0.3090894,8298 -162870,NC(=O)c1ccc(S(=O)(=O)N2CCSCC2)cc1,0,0.11487163,20028 -162889,Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1,0,0.18239395,15172 -162909,COCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.05457991,23143 -162920,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.060463604,22973 -162929,C=C(C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.08280915,22045 -162936,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.5099578,3307 -162938,CNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1,0,0.17190465,15904 -162940,CCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1,0,0.3370337,7299 -162946,CCc1nnc(NC(=O)CN2CCN(Cc3ccccc3C)CC2)s1,0,0.22516038,12398 -162992,O=c1ccc(-c2ccccc2)nn1Cc1ccccc1,0,0.5226583,3108 -162995,CCOc1ccccc1NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1,0,0.1529453,17272 -163003,COC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2C)C1,0,0.10842029,20473 -163021,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OC,0,0.19671966,14215 -163047,C=CCNC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.16190574,16610 -163056,CCOc1ccccc1CN1CCN(CCCc2ccccc2)CC1CCO,0,0.36672127,6453 -163066,OCc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.6633422,1317 -163082,COc1ccc(CC(=O)NCC2CCCN(Cc3ccccc3OC)C2)cc1,0,0.29402205,8914 -163091,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccccc1Br,0,0.17147647,15926 -163094,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCC(F)(F)F,0,0.20026414,13964 -163109,Cc1ccc(C)c(C(C)NC(=O)c2ccncc2)c1,0,0.21080443,13311 -163112,O=C(NCCSc1ccccc1)c1ccccc1F,0,0.2151711,13035 -163113,O=C1Nc2ccc(Br)cc2C1Cc1ccccc1F,0,0.5460065,2754 -163124,N#Cc1cnc(SCC(=O)N2CCCCC2)nc1N,0,0.19978717,13993 -163138,CCc1cc2c(NCc3ccccc3)nc(C)nc2s1,0,0.68072647,1161 -163165,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2Cl)CC1,0,0.17451435,15731 -163175,Cc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1,0,0.80061764,397 -163187,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.653222,1419 -163239,O=C1N(Cc2ccccc2)c2ccc(Cl)cc2C12OCCO2,0,0.4328781,4802 -163262,CCN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,0,0.18782116,14809 -163274,CCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1,0,0.41312784,5231 -163283,CC(C)(C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.39757854,5640 -163287,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1,0,0.30144745,8601 -163296,C=CCSc1nc2sc3c(c2c(=O)n1CC)CCC3,0,0.67345303,1228 -163309,O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccccc1,0,0.75621885,642 -163328,CCC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.25075796,10941 -163329,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.14672457,17724 -163350,COc1cc(OC)cc(C(=O)Nc2cccc3c2CCCC3)c1,0,0.48243695,3786 -163352,Cc1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.24937062,11020 -163360,COc1ccc(N2C(=O)c3ccccc3C2O)cc1,0,0.4496478,4437 -163370,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Br)c1,0,0.22790523,12228 -163375,O=C(Nc1ccncc1)c1ccc(Br)cc1,0,0.24389666,11294 -163398,O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1,0,0.3172482,7990 -163408,Cc1ccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.31370786,8117 -163425,NS(=O)(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.16396464,16465 -163446,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.14232792,18065 -163449,COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC,0,0.69819576,1012 -163475,CC(CN1CCOCC1)OC(=O)c1ccc(Cl)cc1Cl,0,0.14621581,17772 -163478,CNc1ccc(OC)cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1,0,0.6365356,1598 -163479,CC(=O)Nc1cccc2c1Cc1ccccc1-2,0,0.3711054,6328 -163486,CC1=C(C)C(O)N(Cc2ccccc2)C1=O,0,0.2732373,9808 -163497,COc1cccc(NC(=S)N2CCN(C)CC2)c1,0,0.1403442,18220 -163561,COc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc(OC)c1OC,1,0.6992542,1003 -163563,O=C(N/N=C/c1cc(Br)cs1)C(O)c1ccccc1,0,0.3510443,6892 -163567,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1C,0,0.43122756,4844 -163584,Cc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C,0,0.48654252,3717 -163589,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br,0,0.18997769,14679 -163596,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F,0,0.24393144,11291 -163611,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2c(F)cccc2F)cc1,0,0.22202271,12590 -163639,Cc1ccc(NC(=O)CCN2CCC(C)CC2)cc1,0,0.26905343,9976 -163650,COc1ccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)cc1,0,0.6577608,1376 -163661,C/C(=N/N=C(/C)c1cccs1)c1cccs1,0,0.36257812,6561 -163662,O=C1C(=O)N(c2ccccn2)C(c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc(Br)cc1,0,0.23798804,11624 -163663,Cc1ccc(CC2CC(=O)N(c3cc(C)ccc3C)C2=O)cc1,0,0.34555686,7052 -163666,Cc1ccc(C)c(/C=C2\N=C(c3ccccc3F)OC2=O)c1,0,0.6648166,1302 -163667,Cc1cccc2c1NC(=O)C2=Nc1ccc(Cl)cc1,0,0.70886374,928 -163669,COc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1,0,0.3823493,6026 -163689,Cc1cc(C)cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.18879695,14747 -163703,CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.6819654,1153 -163708,Cc1ccccc1NC(=O)C(C)SCc1ccccc1,0,0.14578721,17809 -163717,COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccccn1,0,0.3216144,7829 -163742,O=C(Nc1cccc(C(=O)Nc2ccccc2F)c1)c1ccccc1,0,0.31839892,7945 -163744,CCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.13708521,18473 -163752,CCn1c(/N=C/c2ccccc2O)nc2ccccc21,0,0.57177633,2359 -163756,C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.08901992,21693 -163757,Cc1ccn2c(NC(=O)c3ccccc3)c(-c3ccccc3)nc2c1,0,0.6770082,1200 -163758,O=S(=O)(Nc1ccncc1)c1cc(Cl)c(Cl)cc1Cl,0,0.24571173,11194 -163759,COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(O)c2)cc1,0,0.26688844,10092 -163760,COc1ccc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])cc1,0,0.31185132,8190 -163783,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.15971792,16762 -163798,O=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.29182258,9024 -163834,COc1ccc(CC(=O)N/N=C(\C)c2cccs2)cc1,0,0.24256349,11359 -163842,COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Oc1nccc(C)n1)C(=O)O,0,0.6464318,1505 -163856,Cc1ccc(NC(=O)CCN2CCN(C)CC2)cc1,0,0.18923517,14713 -163866,COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1,0,0.08321999,22014 -163873,N#CC(Cc1ccccc1)(Cc1ccccc1)C(=O)NN,0,0.49959585,3478 -163877,COc1ccccc1N1CCN(C(=O)CCc2ccccc2)CC1,0,0.23202214,11972 -163890,NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1,0,0.36285776,6552 -163898,COc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC,0,0.23448507,11823 -163899,Cc1cccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)c1C,0,0.30407238,8479 -163935,O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)cc1,1,0.6861737,1119 -163938,COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12,0,0.8504064,202 -163940,Cc1ccc(C(=S)N2CCCCCC2)cc1,0,0.22740637,12264 -163957,Oc1cccc(C=Nc2cccc3ccccc23)c1O,1,0.78638816,457 -163958,CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1,0,0.21955994,12753 -163975,CC(=O)NC(C(=O)c1ccccc1)N1CCCCC1,0,0.17991422,15351 -163978,Cc1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.21893078,12792 -163990,O=C(Cc1cccs1)Nc1ccc(F)c(F)c1,0,0.11095125,20326 -164008,Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccccc1,0,0.7017333,987 -164010,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.25841466,10568 -164021,Fc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1,0,0.28171793,9423 -164024,CN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1,0,0.087781906,21752 -164026,O=C(O)c1cc(O)ccc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.23877715,11576 -164031,COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.17182772,15906 -164052,COc1ccccc1CC(=O)Nc1cc(C)ccn1,0,0.18326807,15108 -164056,Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1,0,0.109425426,20411 -164057,CC(C)n1c(/N=C/c2ccccc2O)nc2ccccc21,0,0.63097936,1664 -164068,CC(=O)Nc1cc[n+](C(C)C(=O)c2ccccc2)cc1,0,0.16860002,16138 -164074,O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12,0,0.6497167,1461 -164077,Cc1ccc(N2Cc3ccccc3C2=O)cc1,0,0.455219,4302 -164084,COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.19022341,14666 -164098,Cc1cc(Br)ccc1NC(=O)c1ccco1,0,0.2749656,9727 -164107,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc1F,0,0.34368318,7108 -164126,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCOC,0,0.25877124,10544 -164132,COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC,0,0.4088682,5328 -164139,O=S(=O)(Nc1ncccn1)c1ccc(F)cc1,0,0.18861264,14762 -164140,CCOC(=O)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1,0,0.09244586,21483 -164145,COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.18169476,15219 -164146,O=C(O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.15739971,16943 -164149,Cc1cc(OCC(O)CN(C)C(=O)C(C)Oc2ccccc2)ccc1Cl,0,0.24006826,11506 -164154,O=C(Cc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.29893032,8708 -164157,C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19017662,14668 -164175,N/N=C(\c1ccccc1)c1cc(Cl)ccc1N,0,0.46465313,4131 -164183,COc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.7320518,775 -164190,COc1ccc(CCNC(=O)CCC(=O)NC2CCCCC2)cc1OC,0,0.04703646,23293 -164193,Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1,0,0.2686478,9994 -164198,CC(C)c1ccc(NC(=O)CCCC(=O)NCCc2ccccc2)cc1,0,0.13998602,18254 -164206,CCc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.42287534,5025 -164212,COC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.13716845,18464 -164215,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.16302678,16534 -164220,Cc1cc(C)c(NC(=O)CN2CCN(c3ccccn3)CC2)c(C)c1,0,0.2352192,11788 -164222,CCOc1ccccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.42501923,4981 -164231,COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC,0,0.5936562,2092 -164256,O=C(CSCc1ccccc1)NCCc1ccc(F)cc1,0,0.22031657,12701 -164300,N#Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.07960589,22221 -164302,O=C(NCCc1c[nH]c2ccccc12)c1ccccc1,0,0.21733676,12888 -164307,C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(O)cc1,0,0.6381266,1577 -164323,O=C(Nc1nccs1)c1ccc(Br)cc1,0,0.2860225,9248 -164327,CCN(CC)CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21,0,0.3618234,6587 -164343,O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)cc1,0,0.25777778,10602 -164353,COc1cc(C(=O)NCCOc2ccc(C)c(C)c2)cc(OC)c1OC,0,0.54730207,2736 -164360,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.18260257,15153 -164375,Cc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2O)cc1,1,0.8153013,331 -164382,CCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1,0,0.115824744,19968 -164384,O=C(NCCO)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.14432482,17905 -164385,COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.5092164,3317 -164386,Cc1ccccc1OCC(=O)N1CCc2ccccc2C1,0,0.15177217,17357 -164389,C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.41879633,5107 -164390,COc1ccc(CCNC(=O)c2ccccc2)cc1,0,0.24937695,11018 -164398,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.3882941,5881 -164404,Brc1ccc(C2=Nn3cnnc3SC2)cc1,0,0.24043624,11484 -164414,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.4680563,4057 -164416,COc1ccc(CNCCc2ccc([N+](=O)[O-])cc2)c(OC)c1OC,0,0.44006407,4647 -164417,CC(C)(C)c1ccc(O)c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.7637412,583 -164425,Cc1cc(NC(=O)CCN2CCC(C)CC2)ccc1Br,0,0.2107707,13315 -164430,COc1ccc(OC)c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1,0,0.2627092,10319 -164437,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2706198,9909 -164465,CCCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.74870265,689 -164467,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,0,0.15280813,17282 -164482,COc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.23307835,11901 -164483,O=C(N1CCOCCOc2ccccc2OCCOCC1)C(F)(F)F,0,0.09883853,21071 -164489,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,1,0.17044969,15998 -164495,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.23589635,11749 -164533,COc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1,0,0.6684991,1264 -164549,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(O)cc1,0,0.17611781,15617 -164552,O=C1NC(c2ccc(O)cc2)Nc2ccccc21,1,0.6339645,1630 -164554,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1,0,0.38429368,5978 -164560,COc1cc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc(OC)c1OC,0,0.31844845,7942 -164570,COc1ccc(CNC2CC(C)N(C)CC2C)cc1OC,0,0.2855563,9270 -164574,COc1ccc(CNC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1,0,0.3811132,6059 -164579,Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1,0,0.13475917,18619 -164607,Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3[N+](=O)[O-])ccc12,0,0.32638732,7666 -164612,CCN1CCN(CCOCCOc2ccccc2)CC1,0,0.2148729,13051 -164614,O=C(Nc1ccc(-n2cc(Br)cn2)cc1)c1ccncc1,0,0.2340978,11843 -164617,CCCOc1ccc(NC(=O)CCC(=O)NC(C)c2ccccc2)cc1,0,0.15330453,17250 -164633,CC(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.32513124,7709 -164644,Cc1cccc(-n2c(C)c(-c3ccccc3)[nH]c2=S)c1,0,0.6491967,1467 -164652,Cc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C,0,0.15946637,16780 -164660,COc1ccccc1N(CC(=O)N/N=C(\C)c1ccccc1O)S(=O)(=O)c1ccc(C)cc1,0,0.54345804,2791 -164693,Clc1ccc(CN2CCSCC2)cc1Cl,0,0.31237656,8163 -164695,COc1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC,0,0.75257605,665 -164717,Cc1ccc(C(C)C)c(OCCNCc2ccccc2)c1,0,0.48961413,3666 -164720,C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,0,0.3298731,7552 -164729,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.41654357,5160 -164731,COc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1,0,0.42178282,5053 -164734,CC1CN(C(=O)/C=C/c2ccccc2Cl)CC(C)O1,0,0.48127848,3813 -164745,O=C(O)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.45043594,4414 -164746,Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1,0,0.6542439,1406 -164747,Fc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.64144504,1549 -164763,Cc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.08644531,21830 -164788,Cc1cc2ncn(S(=O)(=O)c3ccc(F)cc3)c2cc1C,0,0.3929801,5759 -164818,COc1ccccc1/C=C/C(=O)OC(C)CN1CCCCC1,0,0.24954127,11009 -164823,Cc1[nH][nH]c(=O)c1C(c1ccc(Cl)cc1)c1c(C)[nH][nH]c1=O,0,0.4768434,3889 -164857,COC(c1ccccc1)(c1ccccc1)C(Oc1nccc(C)n1)C(=O)O,0,0.26158452,10379 -164861,COc1ccccc1/C=C/C(=O)Nc1cccnc1Cl,0,0.6438494,1525 -164865,Cc1ccccc1C(=O)OC1CCCN(C)C1,0,0.22255895,12561 -164873,CCOc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.32420003,7747 -164881,Cc1cc(C)c(OCCOCCN2CCN(C)CC2)c(Cl)c1,1,0.2646216,10217 -164900,Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.25976557,10487 -164901,CCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCCCC1,0,0.4813753,3812 -164924,COc1ccccc1C(=O)N(C)c1nnc(-c2ccccc2)s1,0,0.49883565,3495 -164935,CC(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)c1ccccc1,0,0.16032068,16721 -164936,CN1CCN(CC#CCOc2ccc(Cl)cc2)CC1,0,0.28231806,9398 -164983,Cc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1,1,0.46459195,4132 -165003,CN1CCN(CCCCOc2ccc(Br)cc2)CC1,0,0.2697914,9944 -165005,C=CCOc1ccccc1CN1CCCN(C)CC1,0,0.17074619,15979 -165006,COc1ccc(CC(C)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.23107229,12039 -165014,Cc1ccc(SCCN2CCN(Cc3ccccc3)CC2)cc1,0,0.40561998,5405 -165020,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.17112193,15950 -165036,CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.50166935,3443 -165046,CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.30720255,8362 -165050,COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Cl,0,0.2914776,9045 -165054,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-],0,0.39886788,5599 -165056,CCCCCn1c(=O)c(C(=O)Nc2ccccc2N)c(O)c2ccccc21,0,0.5867241,2189 -165060,CC(C)(C)c1ccccc1OCC(=O)NCc1ccccc1,0,0.30390343,8486 -165075,COC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.07420572,22475 -165079,COc1cc(/C=N/NC(=O)Cc2ccccc2)cc(OC)c1OC,0,0.5395988,2858 -165083,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1,0,0.2851537,9286 -165087,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.22854522,12192 -165088,COc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1,0,0.23956932,11534 -165090,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.21009189,13354 -165113,CCOc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.45108947,4395 -165118,COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1,0,0.18228464,15179 -165132,O=C(Nc1ccccc1O)c1ccc([N+](=O)[O-])cc1,0,0.30772698,8343 -165133,COc1ccccc1C(=O)NNC(=O)C1CC=CCC1,0,0.06419905,22866 -165138,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.30259994,8552 -165153,O=C(c1ccc(Cl)cc1)C(CN1CCCC1)c1ccccc1,1,0.69160384,1067 -165194,COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC,0,0.22853775,12196 -165195,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1,0,0.2763856,9667 -165207,COc1ccc(NC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1,0,0.51816475,3186 -165212,O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1,0,0.34321058,7123 -165220,CC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.23655054,11708 -165231,O=C1C(=O)N(CCO)C(c2ccc(Br)cc2)/C1=C(\O)c1ccccc1,0,0.22765352,12249 -165239,Cc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1,0,0.557893,2578 -165241,COc1ccc(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)cc1,0,0.33028695,7541 -165242,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.21168189,13255 -165245,Cc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C,0,0.3853443,5951 -165248,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Br,0,0.44205925,4601 -165253,Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.3266846,7658 -165262,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O,0,0.06776748,22721 -165269,CCOc1cc(/C=C2\SC(=NC)N(C)C2=O)c(Br)cc1OC(C)=O,0,0.65380925,1414 -165286,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.16800886,16178 -165294,COc1ccc(N2C(=O)CC(N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.3490385,6961 -165305,COc1ccccc1N1CCN(/N=C(\C)c2ccccc2O)CC1,0,0.40797606,5355 -165310,C[n+]1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1,0,0.45987406,4211 -165334,CCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.18941562,14698 -165340,O=C(O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)O,0,0.32061738,7866 -165350,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.18154421,15229 -165357,O=C(Cc1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.22876321,12172 -165372,CCOc1cc(/C=N/Nc2cc(C)nc3ccc(C)cc23)ccc1O,0,0.8985593,67 -165377,Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.2926363,8970 -165383,CCCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.312033,8179 -165394,CCCCCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC,0,0.5569729,2594 -165398,COc1ccc(S(=O)(=O)N2CCCC2)cc1OC,0,0.13100816,18844 -165415,CC(C)(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.44385204,4559 -165419,CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.24939476,11017 -165429,O=c1[nH]c(O)c(C=Nc2cc(F)cc(F)c2)c(=O)[nH]1,0,0.3966304,5667 -165461,CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.25982592,10483 -165462,CCOc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1,0,0.21189868,13239 -165463,COc1nc(-c2ccccc2)c2cc(C)ccc2n1,0,0.7386929,749 -165504,CCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1,0,0.37441012,6242 -165511,Brc1ccccc1Cn1cnc2ccccc21,0,0.357171,6732 -165515,CCC(C(=O)NCc1ccc(C)cc1)c1ccccc1,0,0.37131757,6320 -165527,CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(C)(=O)=O)cc1,0,0.17550439,15659 -165537,N#Cc1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.2521028,10856 -165551,CC1(C)CC(NS(=O)(=O)c2ccc(F)cc2)CC(C)(C)N1,0,0.17770547,15498 -165577,CC1=N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)O1,0,0.73883104,748 -165578,O=C(CSc1cccc2cccnc12)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.3198906,7893 -165594,O=C(Nc1sc2c(c1C(=O)NCCCO)CCCC2)c1ccccc1,0,0.31216785,8173 -165600,COc1cc(CN2CCC(C(N)=O)CC2)ccc1OCc1ccccc1,0,0.2217364,12615 -165601,CCOC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.2574789,10617 -165608,O=C(Cc1ccccc1)NCCc1c[nH]c2ccccc12,0,0.23066922,12058 -165610,CCOC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.17974111,15367 -165615,COc1ccccc1C(=O)NNC1=NS(=O)(=O)c2ccccc21,0,0.29923803,8692 -165625,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1,0,0.28403965,9331 -165636,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1,0,0.23782405,11635 -165639,CC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.36223665,6573 -165647,COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O,0,0.590925,2133 -165649,O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.29865,8725 -165697,O=C(c1ccc(Cl)cc1)N1N=CCC1(O)c1ccc(Cl)cc1,0,0.63357097,1633 -165699,COc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.29252797,8978 -165718,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.09144264,21541 -165747,CCCn1nnnc1NCc1ccccc1C,0,0.19773525,14144 -165754,Cc1ccsc1CNC1CCCCC1,0,0.19340673,14441 -165762,Cc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1,0,0.33992717,7218 -165765,Cc1sc2nc(SCC(=O)NCCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.3017952,8592 -165792,CCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.16344982,16502 -165793,COc1cc2ccccc2cc1C(=O)Nc1ccccc1C,0,0.6243595,1734 -165796,CC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.6197306,1779 -165797,COc1cc(NC(=O)Nc2cccc3cccnc23)cc(OC)c1OC,0,0.69356215,1049 -165806,COc1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1OC,0,0.39936715,5580 -165812,COc1ccc(S(=O)(=O)N2CCCC2=O)cc1N(C)S(C)(=O)=O,0,0.14751567,17671 -165816,CCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)CN(C)C,0,0.3040642,8480 -165822,COc1ccccc1OCCCCn1c(C(C)O)nc2ccccc21,0,0.32214963,7816 -165836,COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.48705015,3708 -165845,CCOC(=O)C1CCCN(CC(=O)Nc2nccs2)C1,0,0.06774619,22723 -165864,CC(C)c1ccc(CNc2nnnn2C)cc1,0,0.2115892,13260 -165869,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.10866335,20460 -165885,CCOc1ccc(C(=O)NCc2ccco2)cc1OC,0,0.16030113,16723 -165890,O=C(Nc1ccc(Cl)cn1)c1ccc(Oc2ccccc2)cc1,0,0.52934086,3005 -165902,FC(F)(F)c1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.3335472,7425 -165910,CCOC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.13080817,18858 -165912,COc1cccc(CNc2nnnn2C)c1OC,0,0.16669558,16271 -165923,Cc1cc(O)ccc1Nc1nc(-c2cccnc2)cs1,0,0.56086624,2531 -165930,Cc1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1C,0,0.18966532,14690 -165943,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.17395158,15782 -165949,CCCOc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OC(C)C,0,0.093430676,21433 -165956,CCCn1nnnc1NCc1cccc(OC)c1OC,0,0.21472082,13060 -165970,Cc1nnc(SCCC(=O)Nc2ccccc2Cl)o1,0,0.076087646,22388 -165973,Cc1ccc(C)c(NC(=O)CCc2ccc(C)o2)c1,0,0.27846217,9571 -165985,CC(C)c1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1,1,0.85144484,198 -165986,COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,0,0.49720642,3534 -165987,Cc1ccc(CCC(=O)Nc2ccc(N(C)C)cc2)o1,0,0.28689632,9214 -165989,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1C,0,0.114045046,20103 -165992,COC(=O)C(CC(=O)c1ccc(C)cc1)n1nc(C)cc1C,0,0.19101469,14619 -165996,CCn1c(CNC(=O)C2CCCCC2)cc2ccccc21,0,0.1918865,14556 -165998,CCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc2ccccc21,0,0.47362387,3954 -166002,Cn1c(CNC(=O)C2CCCCC2)cc2ccccc21,0,0.15383092,17214 -166007,Cc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1,0,0.33871907,7253 -166009,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(C)=O,0,0.20873044,13424 -166016,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1F,0,0.14967258,17505 -166020,CCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.14040095,18215 -166036,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C,0,0.34282568,7132 -166063,Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1,0,0.6471222,1498 -166065,COCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.29319534,8947 -166073,COc1ccc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)c(OC)c1,0,0.20694618,13542 -166075,COc1cc(OC)cc(C(=O)Nc2cccc3ccccc23)c1,0,0.6346115,1623 -166102,COc1cc(OC)cc(C(=O)NCCCn2ccnc2)c1,0,0.18847217,14771 -166116,CCOc1ccc(C(=O)CCN2CCOCC2)cc1,1,0.8158,330 -166125,COc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C,0,0.61420965,1834 -166127,C[n+]1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.23547377,11769 -166136,COc1cc(C(=O)N2CCc3ccccc32)c([N+](=O)[O-])cc1OC,0,0.46882483,4034 -166147,Cc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.32591102,7683 -166194,O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1,0,0.17141354,15930 -166199,Cc1ccc(S(N)(=O)=O)cc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.2869504,9209 -166212,COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,0,0.8429587,228 -166223,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,1,0.22854151,12194 -166232,COc1ccc(Cl)cc1N=Cc1c(O)c2ccccc2oc1=O,0,0.70742303,940 -166236,Nc1cccc2c3c(oc12)CCCC3,0,0.37747592,6162 -166262,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1,0,0.19661498,14221 -166289,CC(C)(C)C(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.33179295,7492 -166295,O=C(NCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.1813747,15251 -166303,c1nc2ccc(Cc3ccc4nc[nH]c4c3)cc2[nH]1,0,0.5709519,2369 -166317,Cc1ccc(F)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.6918545,1064 -166336,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(OCC)cc2)C1=O,0,0.19146144,14596 -166338,Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC(C)CC2)cc1,0,0.05068912,23227 -166339,Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.16600911,16307 -166342,Cc1cc(Nc2ccc(Cl)cc2Cl)n2ncnc2n1,0,0.3088438,8309 -166346,CC(C)Oc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.4766429,3893 -166381,CC(C)c1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.5405087,2842 -166388,CCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.21929407,12774 -166411,CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1,0,0.27038226,9922 -166421,CCOC(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.16556895,16343 -166423,O=C1CN(O)C(c2ccccc2)=c2cc(Br)ccc2=N1,0,0.59192604,2116 -166450,CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,0,0.4504812,4413 -166457,Cc1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.36607203,6477 -166459,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1,0,0.27838263,9574 -166463,COc1ccccc1C(=O)OC(C)CN1CCN(C)CC1,0,0.20040518,13947 -166472,O=C(Cn1cnc2ccccc21)c1ccccc1,0,0.31966063,7901 -166475,Cc1ccccc1NC(=O)COc1ccccc1C,0,0.19528198,14302 -166478,O=C(NCc1ccc(Cl)cc1)N1CCOCC1,0,0.08489046,21927 -166490,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2F)cc1[N+](=O)[O-],0,0.40749085,5367 -166495,O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCOCC1,0,0.25157082,10885 -166502,CSc1ccc(CNCCCSc2ncccn2)cc1,0,0.19185507,14561 -166530,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1OC,0,0.2386496,11586 -166534,COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.22513236,12401 -166537,O=C1CSC(=Nc2ccc(Cl)cc2)N1,0,0.3950519,5709 -166542,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,0,0.32635126,7669 -166548,Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Cl,0,0.3134264,8125 -166550,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1C,0,0.31084144,8237 -166553,Cc1ccc(OCC(=O)OC(C)CN2CCCCC2)cc1,1,0.1563353,17034 -166560,COc1cc(N)ccc1NC(=O)c1cc2ccccc2o1,0,0.670657,1252 -166564,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCC(C)CC1,0,0.24493788,11247 -166569,COc1cc(C(=O)OC(C)CN2C(C)CCCC2C)cc(OC)c1OC,0,0.23789322,11628 -166574,Cc1cccc(OCC(=O)Nc2ccncc2)c1C,0,0.16514897,16379 -166588,COc1ccccc1N1CCN(C(=O)c2cccc(C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1,0,0.46926293,4029 -166589,Cn1c(CNC(=O)c2ccccc2F)cc2ccccc21,0,0.22199476,12592 -166599,CSc1ccc(CNCC2CCCO2)cc1,0,0.114157066,20093 -166600,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.19201541,14546 -166602,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.11376938,20119 -166614,CCS(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1,0,0.07762455,22316 -166622,COCC(=O)Nc1cc(C)cn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.14654362,17741 -166630,CCOc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1,0,0.47421232,3940 -166641,COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C)cc1,1,0.25604916,10666 -166662,O=C(c1ccc(Br)cc1)N1CCCc2ccccc21,0,0.4593413,4219 -166663,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S,0,0.5410885,2835 -166689,CS(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(Cl)cc1,0,0.115562096,19984 -166706,CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.57325196,2341 -166707,O=C(NCc1ccco1)c1ccccc1,0,0.17029737,16013 -166713,CCOc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.4993968,3484 -166714,Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1,0,0.57038915,2382 -166725,CCCC(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.112632096,20202 -166726,Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3NS(C)(=O)=O)ccc21,0,0.21565166,12995 -166731,COc1cccc(Cn2cccc(NC(=O)NCc3ccccc3)c2=O)c1,0,0.3226299,7807 -166732,Cc1ccc(C(=O)Cn2c(C(=O)O)cc3ccccc32)cc1,0,0.22215301,12581 -166740,O=CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.5597912,2542 -166742,COc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c(OC)c1OC,0,0.58526385,2205 -166746,CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC,0,0.21205896,13230 -166751,COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1F,0,0.40918034,5321 -166764,COc1ccc(OC)c(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1,0,0.5318049,2967 -166770,CCN(CC)c1nc(N2CCN(C)CC2)nc2ccccc12,0,0.36472398,6513 -166773,O=C(NC1=NCCS1)c1ccc(Cl)c(Cl)c1,0,0.29645595,8808 -166780,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1F,0,0.5627703,2496 -166781,COc1ccc(CNc2ncc(-c3ccccc3)n2C)c(OC)c1OC,0,0.5158278,3226 -166786,Cc1ccc(OCC(O)CN2CCN(c3ccc(C)cc3)CC2)cc1,1,0.4032047,5478 -166788,Cc1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.33678904,7303 -166792,CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21,1,0.8183816,318 -166795,COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c1,0,0.6343628,1626 -166800,CN(C)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.4125,5247 -166802,Cc1ccc(CNc2c(C=O)c(=O)[nH]c3ccccc23)cc1,0,0.6506793,1446 -166812,COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC,0,0.727834,807 -166814,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16630267,16297 -166826,O=Cc1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O,0,0.67029107,1255 -166836,CCCC(=O)Nc1cc(C)cn(Cc2c(F)cccc2Cl)c1=O,0,0.21748194,12880 -166837,COc1ccc(CCNc2c(C=O)c(=O)[nH]c3ccccc23)cc1OC,0,0.653885,1412 -166845,Cn1c(C2CCCCC2)nc2cc(N)ccc21,0,0.36331394,6545 -166849,Cc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.20369633,13741 -166854,COc1ccc(NC(=O)CSc2nncn2N)c(OC)c1,0,0.11171943,20264 -166862,Cc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.29186988,9020 -166867,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(C)=O,0,0.15140973,17379 -166868,Clc1cccc(-c2ccc(CNCc3ccccn3)o2)c1,0,0.5180723,3191 -166870,Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.15142927,17377 -166871,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.5363354,2917 -166873,CCC(CC)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.120570794,19639 -166880,CCN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.21302636,13168 -166897,CCOc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.17432123,15751 -166907,CC(Nc1ncnc2ccccc12)c1ccccc1,0,0.3733486,6275 -166925,COc1cc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc(OC)c1OC,0,0.282211,9403 -166932,CCOc1cc(CNCc2cccnc2)cc(Br)c1OCC(N)=O,0,0.3336693,7420 -166945,COC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.2752634,9711 -166948,Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,0,0.6780547,1189 -166949,C=CCc1cccc(CNc2cnc3ccccc3c2)c1O,0,0.7532007,661 -166955,Cn1cc([N+](=O)[O-])cc1-c1nc2ccccc2n1C,0,0.27868325,9556 -166959,COc1cccc(CNc2nnnn2C)c1,0,0.1287348,19023 -166976,COCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.10039347,20984 -166986,CC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,0,0.41419384,5210 -167011,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.08788926,21744 -167023,C=CCn1c(NCc2ccccc2O)nc2ccccc21,0,0.30347472,8505 -167043,O=C(Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)[O-])C(O)c1cccc([N+](=O)[O-])c1,0,0.19666392,14218 -167050,O=C1CSC(=S)N1c1ccc(O)cc1,1,0.32137766,7842 -167058,COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.46330532,4149 -167066,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC,0,0.4217273,5057 -167073,O=C(NC1=NCCS1)c1ccccc1Cl,0,0.20112763,13909 -167084,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1,0,0.15599672,17058 -167086,Cn1c(=O)c2c(nc(SCc3ccccc3F)n2C)n(C)c1=O,0,0.22481981,12417 -167091,CS(=O)(=O)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.14075895,18192 -167103,COc1cc2c(cc1OC)C(c1cc(C)ccc1C)CC(=O)N2,1,0.6749606,1214 -167114,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.37017444,6356 -167115,COc1cc(OC)c(OC)cc1/C=N/n1c(C)nc2ccccc2c1=O,0,0.4566198,4274 -167138,Cc1cc(N)ccc1NC(=O)CN1CCOCC1,0,0.13676494,18487 -167154,CC(CN1CCCCC1)OC(=O)c1cccc(F)c1,0,0.1787205,15427 -167156,CCc1c(C)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.0973513,21173 -167158,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1Cl,1,0.24290282,11340 -167170,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.16939521,16074 -167172,O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.29578292,8838 -167191,C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.3933838,5749 -167196,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.0897139,21650 -167200,C=CCOC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.23742814,11662 -167213,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.14973651,17503 -167237,NC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.38626596,5926 -167244,CN1CCN(C(=O)C2=C[C@H](C3CC3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.23675007,11696 -167247,O=C(Nc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,1,0.35563007,6774 -167257,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C(C)(C)C)[C@H]1CCCO,1,0.28046274,9482 -167259,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.2847508,9305 -167275,Cc1cc(=O)n(Cc2ccccc2)c(O)c1C#N,0,0.3567347,6749 -167279,N#CCN(CC#N)C(=O)C1c2ccccc2Oc2ccccc21,0,0.34392276,7097 -167287,C#CCOC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.24292822,11338 -167299,COc1cccc(CNCC2CCCO2)c1,0,0.1439282,17941 -167300,COc1ccc(C(=O)NCCN2CCCC2)cc1,0,0.15731964,16953 -167307,Cc1cccc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1,0,0.23177601,11991 -167319,CCOc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.47935933,3846 -167342,NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,1,0.36632723,6471 -167344,CCn1c(=O)c(C(=O)Nc2ccc(C)cc2C)c(O)c2ccccc21,0,0.46736088,4070 -167375,CCCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.40227893,5500 -167405,COc1ccc(C)cc1NC(=O)C(C)N1CCOCC1,0,0.1321663,18767 -167410,CC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,0,0.09104502,21571 -167414,COc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1,0,0.14604335,17787 -167416,COc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1OC,0,0.17171675,15912 -167419,CC(C)N(C(=O)Cn1c(=O)oc2ccccc21)c1ccccc1,0,0.32268855,7805 -167423,CCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.17694232,15551 -167426,COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.22510031,12404 -167427,COc1ccc(S(=O)(=O)n2ccnc2C)c(C)c1C,0,0.26273674,10316 -167459,Cc1c(Cl)cccc1NC(=O)CCN1CCN(C)CC1,0,0.20672755,13564 -167466,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1,0,0.20822114,13458 -167473,COc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.1411829,18157 -167495,CCOc1ccc(N2C(=O)C3C(c4ccc(OC)cc4OC)NC(CCSC)(C(=O)OC)C3C2=O)cc1,0,0.1973419,14179 -167500,CCCCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.5585238,2571 -167518,CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.07578133,22407 -167571,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,1,0.40469584,5434 -167587,COc1ccc(-c2nc(NCCCN(C)C)c3ccccc3n2)cc1,0,0.68510795,1127 -167589,Cn1c(O)c(N=Nc2ccccc2[N+](=O)[O-])c2ccccc21,0,0.6382268,1574 -167594,CCSc1ccccc1-c1nc(-c2ccncc2)no1,0,0.37634048,6181 -167602,Cn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.35820666,6699 -167607,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.38041565,6081 -167610,CC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.11896288,19748 -167613,O=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccccc1,0,0.1986342,14082 -167623,CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.16013245,16735 -167631,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.20038395,13954 -167644,COc1ccc(NC(=O)c2cccnc2)cc1,0,0.1986423,14081 -167646,COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cc2ccccc2o1,0,0.80280215,387 -167665,CC(C)n1c(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21,0,0.25215042,10852 -167679,CCN(CC)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.2858796,9252 -167681,CCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O,0,0.18489051,14988 -167695,COc1cc(NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cc2ccccc2o1,1,0.837805,251 -167702,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O,0,0.25681657,10638 -167703,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.33751643,7289 -167738,Cc1cc(C)c(C(N)=O)c(Nc2ccc(F)cc2)n1,0,0.4158581,5173 -167762,Cn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21,0,0.3680615,6420 -167787,COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.2411818,11438 -167791,Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1C,0,0.5928708,2104 -167805,NC(N)=Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.72816294,806 -167812,O=C(NCCCn1ccnc1)c1ccc(F)cc1,0,0.19242659,14507 -167815,COC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc([N+](=O)[O-])cc2)C1,0,0.28782314,9175 -167817,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,0,0.1759987,15631 -167820,COc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)O)cc1OC,0,0.45994925,4209 -167832,Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O,0,0.6966235,1023 -167856,CCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.22715104,12274 -167858,O=C(c1c(F)cccc1F)N1CCC(O)(c2ccc(F)cc2)CC1,0,0.21978405,12735 -167869,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1C,0,0.29491863,8878 -167870,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c1,0,0.2657565,10156 -167873,Cc1cccc(NC(=O)CCN2CCC(C)CC2)c1,0,0.31025624,8258 -167886,CC(C)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.24953416,11010 -167889,COc1ccccc1OCCn1cc(C(=O)C(C)C)c2ccccc21,0,0.29907188,8701 -167895,CC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,0,0.21151853,13269 -167906,COCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.2702331,9925 -167940,CCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.27459157,9744 -167943,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2[nH]1,0,0.49223223,3620 -167951,CCCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.322546,7809 -167960,CC(=O)Nc1ccc(NCc2cccs2)cc1,0,0.31768385,7969 -167961,O=C(COc1cccc(Cl)c1)NCc1ccccc1,0,0.2134565,13147 -167974,COc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)c(OC)c1,0,0.46867025,4039 -167985,Clc1ccccc1OCCn1nnc2ccccc21,0,0.27785993,9595 -167996,O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1,0,0.105559185,20669 -168000,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.23565002,11758 -168015,COc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.24636303,11163 -168025,COCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O,0,0.36607566,6476 -168030,Cn1cccc1CNCC(O)c1ccccc1,0,0.19698074,14198 -168033,COc1ccc(C(=O)Nc2cccc3ccccc23)cc1,0,0.38996917,5828 -168098,O=C(Nc1ccccn1)Nc1ccccc1Cl,0,0.21939029,12767 -168102,CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21,0,0.4274469,4925 -168104,O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.3441665,7088 -168116,CC(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.28939217,9120 -168125,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1,0,0.18678063,14876 -168126,CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.24083427,11460 -168127,Cc1ccccc1Nc1ncnc2c1cnn2C,0,0.32919255,7573 -168132,O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1Cl,0,0.54596245,2755 -168151,O=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccccc1Cl,0,0.69122666,1069 -168154,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1,0,0.27486426,9734 -168156,Cc1cccc(-c2nc(NCCCN(C)C)c3ccccc3n2)c1,0,0.68140674,1156 -168165,COCc1cc(C)nc(SCc2ccccc2)c1C#N,0,0.30878013,8312 -168181,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1,0,0.4486191,4460 -168197,COc1ccc(CCNCC(=O)Nc2ccc(C)c(Br)c2)cc1OC,0,0.35556188,6777 -168203,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12,0,0.64735174,1491 -168206,Cc1ccc(-c2csc3ncn(CC(N)=O)c(=O)c23)cc1C,0,0.28069857,9470 -168217,COc1ccccc1CNC(=O)c1cccnc1,0,0.14887439,17553 -168223,Cc1ccc(NC(=O)CCN2CCOCC2)cc1C,0,0.17821205,15466 -168234,COc1ccc(C(=O)Nn2c(CC(C)C)nc3cc(OC)c(OC)cc3c2=O)c(OC)c1,0,0.4746363,3930 -168254,O=C(CN1CCOCC1)N/N=C/c1c(O)ccc2ccccc12,0,0.31109592,8230 -168255,Cc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)n1,0,0.7815436,496 -168277,CCOC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.37409475,6253 -168280,CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.0877799,21753 -168285,COC(=O)c1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1,0,0.73497415,762 -168304,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1,0,0.24849716,11061 -168319,CCn1nccc1C(=O)Nc1ccccc1OC,0,0.20558085,13631 -168338,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(C)cc1)C2,0,0.25197834,10864 -168341,O=c1[nH]c2ccc(NCc3ccccc3OCc3ccc(Cl)cc3)cc2[nH]1,0,0.70591605,954 -168384,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1,0,0.7330646,770 -168392,CC(Sc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O,0,0.41762975,5138 -168399,COc1ccccc1OCc1ccc(C(=O)N(C)c2ccccc2)o1,0,0.4290335,4890 -168403,CC(C)NC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.29118106,9054 -168421,COc1ccc(Nc2ncnc3sc(C)cc23)c(OC)c1,0,0.6590535,1362 -168423,COC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.29078093,9070 -168444,CCOC(=O)C(Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O,0,0.3460132,7041 -168449,CC(C)Oc1ccc(C2CC(=O)NC2=O)cc1,0,0.26069906,10442 -168454,O=C1NC(c2ccccc2)Oc2ccccc21,0,0.4044843,5443 -168462,CCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.49637616,3545 -168463,O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3,0,0.32827047,7606 -168475,COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.24237135,11370 -168498,Cc1cc(C)c(S(=O)(=O)N2CCc3ccccc32)c(C)c1,0,0.45928374,4220 -168507,CC(C)N(Cc1ccccc1)C(=O)COc1ccccc1,0,0.28088063,9459 -168530,COCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.48215646,3791 -168546,CCc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.057579424,23060 -168562,COc1ccc(NC(=O)O/N=C/c2ccccc2)cc1,0,0.33803904,7271 -168572,Cn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(C)c1=O,0,0.49065965,3641 -168584,CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)cc2)C1,0,0.12064554,19634 -168591,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.19379026,14415 -168611,CCCCCc1ccc(C2=NNC(=O)CC2)cc1,0,0.3352122,7370 -168612,Cc1ccccc1-c1nc2ccccc2c(=O)n1C,0,0.5138347,3253 -168620,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br,0,0.489665,3664 -168635,CN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O,0,0.5666411,2441 -168657,CCCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.29404333,8913 -168679,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1,0,0.6905884,1077 -168699,CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O,0,0.7681836,567 -168710,COc1ccc(OC)c(NC(=O)CN2C(=O)COc3ccc(C)cc32)c1,0,0.27128986,9877 -168721,Cn1c2ccc(F)cc2c2nnc(SCC(=O)Nc3cccc(O)c3)nc21,0,0.63769436,1582 -168727,Cc1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.40108678,5530 -168743,COCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15679759,16988 -168750,CC1(C)Nc2ccccc2C(=O)N1c1ccccc1,0,0.37728775,6165 -168752,O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccccc1,0,0.632623,1644 -168754,O=C(O)c1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.607984,1904 -168768,Cc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.60956377,1882 -168769,Cc1cccnc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.2440696,11285 -168771,CCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1,0,0.20822352,13457 -168775,CCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.4784466,3860 -168781,OC(c1ccccc1)c1nc2ccccc2[nH]1,0,0.29785934,8755 -168792,COc1ccc(CN2CCC(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.41918844,5101 -168800,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccccc1,0,0.23534957,11781 -168851,COc1ccc(OC)c(C2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)c1,0,0.339618,7225 -168871,Cc1nn(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.44058454,4641 -168872,CCOc1ccc(N=C2SCC(=O)N2CC)cc1,0,0.26146886,10389 -168879,CCOC(=O)c1ccc(NC(=O)N2C3CCCC2CC(NC(C)=O)C3)cc1,0,0.16096443,16675 -168889,CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.23483478,11805 -168891,O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(O)cc1,0,0.7638992,580 -168909,O=C(Nc1cc(Cl)ccc1O)C1CC(c2ccccc2Cl)=NO1,0,0.5933962,2094 -168915,CCCCN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12,0,0.7101631,925 -168916,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1,0,0.25846288,10565 -168944,CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CCCC3,0,0.54297847,2802 -168946,COc1ccc(OC)c(C2C/C(=N/O)C(C)C(c3cc(OC)ccc3OC)N2)c1,0,0.5699283,2393 -168954,Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.15330568,17249 -168966,COc1ccc(Br)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.30885318,8307 -168975,CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.3194329,7911 -168990,Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.15096065,17423 -168997,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.124026604,19367 -169026,Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1,0,0.5918587,2119 -169043,CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.51673543,3213 -169045,Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccc(C(C)C)cc1,0,0.72298074,848 -169050,Cc1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1,0,0.19722724,14185 -169062,O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.5971381,2037 -169067,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br,0,0.12563385,19252 -169074,Cc1cc(C)cc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.3007344,8631 -169099,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2)NC(=O)N1,0,0.204578,13696 -169106,Cc1cccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)c1,0,0.22546366,12377 -169113,Cc1ccc(Cl)cc1NC(=O)COc1ccccc1,0,0.23677996,11692 -169119,CCN(CC)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.39279777,5766 -169134,Cn1c(=O)n(CCO)c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.33080506,7531 -169147,Cc1ccnc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1,0,0.24777628,11098 -169148,COc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC,0,0.67714185,1199 -169155,O=C(Cc1cccs1)NCCc1ccc(F)cc1,0,0.1746793,15719 -169174,Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C,1,0.6905333,1078 -169196,Cc1ccc(N)cc1NC(=O)CN1CCOCC1,0,0.14815614,17618 -169198,Cc1cccc(N(O)C(=O)Nc2cccc(Cl)c2)c1,0,0.34660146,7024 -169216,COc1ccc(C2(CNC(=O)c3cc(OC)c(OC)c(OC)c3)CCCC2)cc1OC,0,0.27277428,9823 -169292,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.26455572,10219 -169294,Cc1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,0,0.29010582,9095 -169300,Cc1cc2c(cc1C)C(c1cccc(F)c1)CC(=O)N2,0,0.59484804,2068 -169303,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO,0,0.13890798,18343 -169329,COc1cc(OC)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.23034863,12082 -169332,COc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,0,0.58080226,2247 -169337,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2cccc(OC)c2)cc1,0,0.20438983,13707 -169342,COc1cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(OC)c1OC,0,0.33788204,7277 -169345,CCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1,0,0.5673231,2430 -169347,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc32)cc1,0,0.22417906,12460 -169350,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCCN1CCOCC1,0,0.31245616,8159 -169351,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.259605,10501 -169352,O=C(NC1CC2CCCC(C1)N2)c1ccccc1,0,0.1748168,15709 -169377,CCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,1,0.30032283,8649 -169387,CCC(CC)c1nnc(NC(=O)CCc2ccccc2)s1,0,0.26446688,10225 -169428,COCCN(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O,0,0.42303926,5020 -169430,COc1ccc(NC(=O)CC(C(=O)O)C(C)c2ccccc2)cc1,0,0.15308082,17261 -169433,COc1ccc(C(=O)NN=C2CCCC2)cc1,0,0.20932752,13393 -169440,O=S(=O)(c1ccccc1F)N1CCc2ccccc2C1,0,0.2989665,8705 -169445,CC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.3612819,6599 -169479,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.26135522,10400 -169496,CCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.15910774,16801 -169501,CC1(C)CC(NC(=O)c2ccccc2)CC(C)(C)N1,0,0.1976926,14145 -169522,CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.40373522,5462 -169529,CC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.39975262,5567 -169536,O=C(CN1CCCCC1)N/N=C/c1ccc(Cl)cc1Cl,0,0.23495261,11798 -169542,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC,0,0.40732557,5369 -169594,CC1(C)CC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N1,0,0.18255998,15156 -169603,CCC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.573706,2335 -169638,CCOC(=O)C(C)Sc1nnc2c3ccccc3n(C)c2n1,1,0.2594615,10512 -169641,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.15957974,16768 -169658,O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12,0,0.3351042,7374 -169660,O=C(NCCN1CCOCC1)c1ccccc1Cl,0,0.15677842,16990 -169675,CCc1cc2c(NC(Cc3ccccc3)C(=O)O)ncnc2s1,0,0.45737806,4260 -169677,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.0465557,23302 -169682,COc1cc(OC)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.19826481,14103 -169689,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Cl)c1Cl,0,0.17911032,15403 -169695,CC1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.19186893,14559 -169738,CC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)cc1,0,0.32755172,7631 -169741,CCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.49744287,3522 -169756,COc1ccc(S(=O)(=O)N2CCSCC2)cc1,0,0.19358456,14429 -169761,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.13315907,18704 -169777,CC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl,0,0.570044,2388 -169789,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1C,0,0.21895167,12791 -169793,O=S(=O)(Cc1ccccc1)Nc1ccccc1,0,0.33377847,7417 -169801,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.1578038,16908 -169807,COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O,0,0.34652558,7027 -169811,CCOCCCn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.24970715,10994 -169836,COC(=O)C1(C)NC(c2ccc(Cl)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.2511791,10912 -169853,Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.19621865,14245 -169897,Cc1nc2c(cc1NC(=O)C(C)(C)C)nc(C)n2Cc1ccccc1,0,0.64101017,1550 -169900,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.3872558,5911 -169909,O=C(Nc1ccccc1)C1COc2ccccc2O1,0,0.24977769,10989 -169931,Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.31705153,7997 -169941,CCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC,0,0.44129187,4623 -169948,O=c1c2ccccc2ncn1-c1cccc(Br)c1,0,0.39722237,5645 -169954,CC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.15537618,17097 -169973,COc1ccccc1C(=O)NNC(=O)c1ccc(C)cc1,0,0.16064283,16697 -169975,COc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)O,0,0.52021956,3155 -169978,CC(C)(C)NC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.1627174,16555 -169979,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1,1,0.19185278,14562 -169984,CCN(CC)c1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1,0,0.63216937,1650 -169989,Cc1csc(NC(=O)c2ccccc2)n1,0,0.27482405,9737 -170012,O=C(O)C(O)(c1ccccc1)C1CCCCC1,0,0.25970715,10493 -170018,Cc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.1591491,16798 -170023,COc1cc(C)c(C)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.48431897,3749 -170035,COc1ccc(Br)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.48210713,3792 -170040,CC(=O)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.36477202,6511 -170050,COc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.23893896,11565 -170053,COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.7540865,657 -170056,CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22562526,12368 -170063,Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1,0,0.14177404,18105 -170093,COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1,0,0.45368385,4331 -170112,CCOC(=O)CNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.17138314,15933 -170128,COc1ccc(Cc2nnc(NC(=O)c3ccccc3C)s2)cc1,0,0.49702966,3537 -170130,CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.32763353,7628 -170140,CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1,0,0.1311645,18834 -170168,O=C(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1,0,0.38070405,6072 -170173,C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.24823749,11074 -170177,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15214612,17331 -170206,Cc1ccc(C)c(NC(=O)CSc2nncn2C)c1,0,0.104923345,20700 -170220,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1[N+](=O)[O-],0,0.28059933,9474 -170229,CCN(CC)CCCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.64224803,1536 -170232,CN(C)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7222211,852 -170237,COCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.33135784,7509 -170239,O=C(Nc1cccc(NC(=O)c2ccco2)n1)c1ccco1,0,0.27890465,9548 -170271,COc1ccc(Cl)cc1NC(=O)c1cnccn1,0,0.3547526,6801 -170281,CC(=O)Nc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.14763471,17663 -170302,CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.3367635,7306 -170307,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1C,0,0.088320725,21729 -170313,Cc1ccc(NC(=O)O/N=C/c2ccc(Br)cc2)cc1,0,0.5384555,2874 -170317,O=S(=O)(c1ccc(Br)cc1)N1CCCC1,0,0.21091929,13302 -170349,Cc1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.19545877,14294 -170351,Cc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c(C)c1,0,0.0912491,21554 -170369,Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1,0,0.6084942,1899 -170377,O=C(NCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.2617814,10369 -170380,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.44544467,4533 -170381,COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.32346922,7767 -170410,Cc1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.4584046,4236 -170416,CC(=O)Nc1ccc2c(c1)nc(C)n2Cc1ccccc1,0,0.34175485,7161 -170461,Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.47772655,3871 -170486,CCCNC(=S)N1CCC(NC(=O)c2cccc(C)c2)CC1,0,0.08855885,21718 -170489,Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,0,0.44319922,4582 -170502,CCCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O,1,0.78590465,460 -170511,COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19431508,14379 -170524,S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,0,0.57188416,2355 -170534,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,1,0.4279881,4916 -170540,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1,0,0.08625391,21840 -170554,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.3455997,7050 -170555,COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1,0,0.6866824,1113 -170586,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1,0,0.36891428,6390 -170592,CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.13702802,18475 -170593,CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1F,0,0.5289544,3009 -170605,CCCCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.32427937,7741 -170606,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1,0,0.43058807,4854 -170609,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.18807283,14793 -170619,CCOc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1,0,0.65387464,1413 -170663,Fc1ccc(-c2cn3ccccc3n2)cc1,0,0.42311692,5018 -170664,CCCCCCc1nnc(NC(=O)c2ccco2)s1,0,0.5482943,2712 -170682,CC(C)c1ccc(CNn2cnnc2)cc1,0,0.26342404,10278 -170695,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1,0,0.29209432,9005 -170696,CC(C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21,0,0.43601772,4731 -170701,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1)Nc1ccccc1,0,0.42476085,4987 -170714,CCc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.32506177,7716 -170726,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21,0,0.3514206,6879 -170749,CC(NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1,0,0.105759695,20656 -170800,O=C(Nc1cccc2cccnc12)c1cc(F)c(F)cc1Cl,0,0.5481683,2717 -170802,Cc1cccc(NC(=O)c2ccco2)c1C,0,0.24401969,11289 -170809,COc1cc(C(=O)N2CCNCC2)cc(OC)c1OC,0,0.16117924,16662 -170842,CC(C)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16221395,16586 -170845,COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2Cl)c(OC)c1,1,0.8322217,263 -170846,COc1ccc(C(=O)Nn2c(CC(C)C)nc3cc(Cl)ccc3c2=O)c(OC)c1,0,0.54289794,2805 -170853,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc(OC)c3)CC2)cc1,0,0.14603993,17788 -170859,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,0,0.17507167,15688 -170865,Cc1nc(NCCc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.522412,3115 -170879,O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1-2,0,0.29571298,8840 -170882,COc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.2163193,12958 -170904,COC(=O)C1=C(C)N(C)C(=O)NC1c1c(O)ccc2ccccc12,0,0.3615515,6593 -170911,CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.3883704,5878 -170927,COc1ccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.15152255,17369 -170939,O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1,0,0.51319015,3263 -170944,O=S(=O)(c1ccccc1)N1CCc2ccccc2C1,0,0.30584106,8407 -170947,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1,0,0.18212838,15194 -170960,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1,0,0.71147376,916 -170966,COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC,0,0.22512288,12402 -170974,CN(CC(=O)Nc1ccc(Cl)cc1)C1CCCCC1,0,0.11030384,20362 -170979,COCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,1,0.21251373,13203 -170987,COc1ccc(CNCc2cccc3ccccc23)cc1,0,0.636892,1594 -171005,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O,0,0.16767542,16197 -171006,O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.15571159,17077 -171007,CCN(C(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1,0,0.44828776,4470 -171020,Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1,0,0.15478712,17132 -171044,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1,0,0.7697278,559 -171052,CCOc1ccccc1NC(=S)NCc1ccccc1,0,0.36217758,6574 -171059,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.6550854,1399 -171062,COc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(OC)c1,0,0.3811355,6058 -171065,CCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.122912414,19451 -171073,NC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.11254232,20211 -171093,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.28949332,9115 -171101,COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.58398175,2217 -171127,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(Cl)cc21,0,0.3255179,7698 -171132,COc1cc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc(OC)c1OC,0,0.47992718,3830 -171133,O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.18122323,15260 -171151,O=C(Nc1ccc2ncccc2c1)c1cccc(Br)c1,0,0.38168997,6044 -171154,O=C(O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.24238703,11368 -171156,O=C1C(=O)N(c2ccccn2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc(Br)cc1,0,0.2826456,9385 -171199,O=C(O)c1ccccc1NC(=O)c1cc2ccccc2oc1=O,0,0.1808234,15287 -171200,Cc1nc(N)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.59908396,2011 -171211,Cc1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09605918,21262 -171215,O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)c3cccc1c23,0,0.38108063,6061 -171223,COc1ccccc1N1CCN(/N=C(\C)c2ccc(O)cc2)CC1,0,0.46243367,4162 -171229,NC(=Nc1ccc(Br)cc1)c1ccccc1,0,0.33805978,7270 -171248,CCOC(=O)c1cc2ccc3ccccc3c2oc1=O,0,0.41941223,5097 -171256,CCC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.35354346,6837 -171270,CS(=O)(=O)N1c2ccccc2[C@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]12,0,0.19055672,14644 -171293,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.48620287,3722 -171298,CC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.64607877,1509 -171325,OCCNc1nc(Nc2ccccc2O)nc(N2CCCC2)n1,0,0.4868688,3712 -171326,COc1ccccc1Nc1nc(N2CCCC2)nc(N2CCOCC2)n1,0,0.33446217,7398 -171329,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.14255953,18043 -171351,O=C(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1,0,0.22677886,12298 -171358,COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.5487097,2703 -171369,COc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O,0,0.21029785,13348 -171386,COc1ccc(Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1,0,0.3757022,6197 -171404,COc1cc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc(OC)c1,0,0.6004969,1995 -171429,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3o1)C2,0,0.2856042,9267 -171439,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.2619667,10357 -171449,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.48146322,3807 -171451,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.15512025,17107 -171466,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.098475605,21087 -171473,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.19549108,14289 -171502,CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.39385247,5734 -171532,CCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1,0,0.1014289,20911 -171547,CCc1nc(Nc2ccc(F)cc2)c2oc3ccccc3c2n1,0,0.85859245,170 -171555,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.6910047,1072 -171561,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,0,0.7627405,590 -171579,COc1ccc([C@H]2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.24204668,11387 -171582,CCC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.4073127,5370 -171596,CCCCOCCCN1CC(=O)N2C(C)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.20391391,13729 -171602,COc1ccc(CCN2C(=O)N[C@@H](C(C)C)C2=O)cc1,0,0.23280343,11921 -171607,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1,0,0.22787844,12231 -171626,CCCC(NC(=O)C(C)NC(=O)CO/N=C1\C=C2CCC3C4CCC(C(C)=O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(=O)O,0,0.14582638,17806 -171628,COc1ccc2occ(C(=O)c3ccc(N)cc3)c2c1,0,0.6026448,1970 -171635,CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.2666284,10106 -171638,COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.4650121,4123 -171672,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.15719435,16962 -171687,O=C(OCC(O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.28925696,9124 -171691,Cn1c(CN2CCN(c3ccccc3NS(C)(=O)=O)CC2)nc2ccccc21,0,0.18639785,14906 -171699,COc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.15721445,16959 -171700,COc1ccc([C@H]2/C=C\CN(C(=O)C3CCCC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.35427368,6812 -171704,Nc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1,0,0.5373517,2898 -171735,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.16976056,16055 -171750,Cc1oc2cc3oc(=O)ccc3cc2c1C,0,0.51707613,3208 -171777,COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O,0,0.5184213,3179 -171780,CCC(C(N)=NCCc1ccc(OC)c(OC)c1)c1ccccc1,0,0.3355358,7354 -171783,CN(C)c1ccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.24205971,11385 -171802,C#CC1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@@]21C,0,0.10134738,20919 -171812,COc1cccc(COc2ccc3ccc(=O)oc3c2)c1,0,0.56538606,2458 -171814,Cc1c(OC(C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.49171796,3626 -171832,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.17779444,15493 -171839,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccccc3)[C@H]2C1=O,0,0.18834966,14777 -171842,CC(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.19754574,14158 -171869,COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C,1,0.68642557,1114 -171873,COc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C,1,0.8300474,273 -171910,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,0,0.19389793,14406 -171929,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.24253227,11360 -171931,CCN(CC)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.5350672,2935 -171933,O=C(O)CC1(CC(=O)N2CCC(C(=O)O)CC2)CCCC1,0,0.056625217,23091 -171937,Cc1cc(C)c2c(CN3CCCCC3C)cc(=O)oc2c1,0,0.3862383,5927 -171938,Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1,0,0.06660561,22764 -171959,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.46690014,4082 -171980,COC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O,0,0.72914696,797 -171981,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1,0,0.13839634,18382 -171991,Cc1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O,0,0.15424591,17178 -172000,C=C1CCN([C@@H](CC(C)C)C(=O)NCCC(C)C)S(=O)(=O)c2ccccc21,0,0.13548161,18572 -172008,FC(F)(F)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.56530786,2459 -172026,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1Cl,0,0.5221852,3121 -172041,COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[C@H]3C2=O)cc1OC,0,0.26477805,10211 -172066,O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccccc1,0,0.042497512,23347 -172070,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.34732285,7010 -172073,CN1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23,0,0.38801378,5889 -172083,CC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.21951196,12757 -172092,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.31535995,8061 -172105,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1Cc1ccccc1,0,0.31250876,8156 -172115,O=c1c2c3c(sc2nc(NCCO)n1-c1ccccc1)CCCC3,0,0.5652435,2461 -172127,C=CCNC(=O)Cn1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1,0,0.17980956,15361 -172147,O=C(Nc1ccccc1Cl)c1ccc(=O)[nH]n1,0,0.12287109,19455 -172156,COCCNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.18818605,14785 -172160,Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1,0,0.12489753,19307 -172162,CC(C)NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.25618857,10661 -172175,COC(=O)c1ccccc1N=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.30244392,8561 -172181,Cc1ccc2nc3c(c(N)c2c1)CCN3C,1,0.70257723,978 -172203,N#CCCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.34852004,6977 -172208,NC(c1ccccc1)c1ccncc1,0,0.2648693,10207 -172211,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1ccccc1,0,0.40420738,5452 -172212,Nc1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2(O)C(F)(F)F)cc1,0,0.6630654,1322 -172228,COc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1,0,0.7423863,727 -172238,COc1ccc(C(=O)NCCCCCCNC(=O)c2ccc(OC)cc2)cc1,0,0.28045258,9483 -172246,COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1,0,0.47938254,3845 -172257,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.47873634,3857 -172261,CC(=O)c1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1,0,0.20053442,13936 -172285,Cc1cc(=O)oc2cc(OC(C(=O)O)c3ccccc3)ccc12,0,0.4263451,4949 -172286,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O,0,0.69493014,1036 -172288,CCCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,0,0.20977086,13374 -172292,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)c(OC)c1,0,0.17977302,15364 -172319,COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O,0,0.61632055,1814 -172322,Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c1,0,0.76992565,558 -172323,O=C(O)/C=C/C(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.27833214,9577 -172340,NC(=O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.12583153,19238 -172346,CC1C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O,0,0.32670468,7656 -172349,COc1ccc(C(=O)c2cn[nH]c2-c2cc(C)ccc2O)cc1,0,0.7117353,913 -172350,CCOCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.24214701,11380 -172364,CN1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1,0,0.71520555,894 -172381,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.18833052,14778 -172396,Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1,0,0.3040141,8481 -172448,COn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.5277479,3026 -172450,CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.19923702,14036 -172468,COC(=O)CC(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(=O)OC,0,0.099879555,21012 -172474,O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1,0,0.6631736,1320 -172481,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.3227539,7803 -172495,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.42962778,4872 -172505,CC1(C)Cc2[nH]c3ccccc3c2C(C)(C)N1,0,0.28135386,9437 -172512,O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,0.6650013,1297 -172548,COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(Br)c1O,0,0.6390927,1566 -172557,COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.35992545,6641 -172560,Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1[N+](=O)[O-],0,0.36045814,6623 -172575,C=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.11347848,20142 -172582,CC1CCN(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1,0,0.5188489,3173 -172587,CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.1782697,15462 -172590,CCCOc1ccccc1NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.6038699,1952 -172603,CCOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC,0,0.537339,2899 -172605,C#CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.18101947,15277 -172622,CC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.14128113,18150 -172623,CC(=O)Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.3260358,7677 -172626,CC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.33460823,7392 -172639,Cc1cc(C)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1,0,0.6159206,1823 -172643,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(OP(=O)([O-])[O-])cc1C)c1ccccc1C(=O)O,1,0.48718745,3705 -172677,COc1ccccc1-c1coc2c(CN3CCCC(C)C3)c(O)ccc2c1=O,0,0.521398,3137 -172685,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.63031703,1670 -172690,CC(C)CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.54986334,2690 -172695,COc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.4983377,3505 -172707,CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12,0,0.2282884,12209 -172709,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCCCO,0,0.17472027,15715 -172739,CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.09963277,21028 -172765,CCOc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,0,0.2584391,10567 -172773,CCCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.40078822,5539 -172777,CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.59438306,2076 -172778,Cc1oc2c(CN3CCCC(C)C3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.52226466,3119 -172828,CCC(=O)Nc1nc(NCc2ccccc2OC)n(-c2ccccc2)n1,0,0.33424157,7400 -172851,Cc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1,0,0.8593517,165 -172856,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1OC,0,0.36243045,6566 -172869,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)O,0,0.035420083,23394 -172878,COc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.6101209,1875 -172883,C[C@@H]1NC(=O)N(CCCn2ccnc2)C1=O,0,0.17265873,15863 -172909,CNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,0,0.22517075,12397 -172923,COc1cc2c(c3oc(=O)cc(CC(=O)O)c13)CCC(C)(C)O2,0,0.16269612,16557 -172940,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.27667022,9652 -172959,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.0827951,22047 -172973,C=CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.41988942,5086 -172975,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.118475616,19783 -172990,CC1CN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.37103033,6332 -172994,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.27532148,9707 -172995,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1C1CC1,0,0.2362145,11725 -173009,COc1ccccc1-n1c(-c2ccccc2Cl)nc2ccccc2c1=O,0,0.6618277,1337 -173018,Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1C,0,0.15211879,17333 -173019,O=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.55253834,2649 -173029,C=CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.70006406,997 -173039,CCC(NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.08589177,21864 -173089,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.10092965,20950 -173104,CSCCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.033551466,23405 -173114,CS(=O)(=O)N1CCc2nc(-c3ccccc3)sc2C1,0,0.346163,7037 -173119,NC(Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.2872985,9193 -173135,O=C(CN1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.42729855,4930 -173165,COc1ccc(N2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1,0,0.36266154,6557 -173170,COC(C/C=C\[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.41160747,5272 -173183,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.5040603,3397 -173216,O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=NCCN1CCNCC1,0,0.3268476,7651 -173220,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)cc1,0,0.2615717,10382 -173221,CN(C)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.19440275,14370 -173225,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.17764468,15502 -173237,CCCN(CCC)c1nc(-c2ccccn2)nc2ccccc12,1,0.5568905,2596 -173245,COc1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.22966334,12118 -173250,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@@]21C,0,0.1576991,16916 -173262,CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1O,0,0.568046,2417 -173265,Cc1cc(C)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-],0,0.0755185,22420 -173275,CCOC(=O)COn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.26790237,10046 -173301,COC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O,0,0.10004399,21003 -173323,COc1ccc(-c2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1OC,0,0.6757601,1211 -173331,CC(=O)C1[C@H](N(C)C)CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C,0,0.5193632,3167 -173340,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21,0,0.17483556,15706 -173355,COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1O,0,0.8762922,118 -173363,CCOC(=O)C1CCN(C(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)CC1,0,0.16342564,16506 -173393,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.26606032,10134 -173399,Cc1c(C)n(-c2ccccc2)c2ncnc(NCCN(C)C)c12,0,0.4481677,4472 -173401,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)cc1OC,0,0.09612865,21259 -173415,O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.45326197,4339 -173438,CC(=O)NCCc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1C,0,0.21935332,12770 -173453,COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccc(F)cc1,0,0.6428336,1532 -173457,COc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1Cl,1,0.75250715,667 -173484,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCOC)c(=O)c2cc3c(cc21)OCO3,0,0.0681779,22708 -173503,Nc1c(-c2cccc(Cl)c2)cnc2c(-c3ccccc3)cnn12,0,0.740976,734 -173543,COc1cc2c(cc1OC)C(C)N(C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)CC2,0,0.2791541,9535 -173548,COCc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1,0,0.110651195,20348 -173558,COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=C(C#N)C#N)CC2)cc1,0,0.710602,923 -173559,O=C1OC(Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc21,1,0.79401815,429 -173577,COc1ccc(OC)c(NC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.25283837,10820 -173583,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.35832673,6693 -173595,COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)C(C)C)cc1,0,0.2979443,8752 -173603,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1,0,0.5433268,2793 -173606,COc1ccc(-c2nc(N)ncc2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.83797884,250 -173610,COc1ccc(-n2c(C)c(C)c3c(NCCO)ncnc32)cc1,0,0.5261278,3058 -173662,COc1cc(OC)c2c3c(c(C4CCCCC4)nc2c1)CCC3,0,0.7296954,793 -173666,COC(=O)c1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3,0,0.69195205,1063 -173667,CC(C)C[C@@H](CO)NC(=O)Cc1ccncc1,0,0.17013827,16032 -173670,O=C(Cc1ccncc1)N[C@@H](CO)Cc1ccccc1,0,0.15561306,17080 -173672,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.07300772,22526 -173700,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.12774815,19098 -173709,O=C(O)[C@@H](O)[C@H](O)C(=O)O,0,0.18620396,14919 -173711,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.15108953,17413 -173717,CC1CC(C)CN(c2oc(-c3ccccc3F)nc2C#N)C1,0,0.37819555,6144 -173722,COc1cccc(SCc2noc(C(=O)NCC3CC3)c2C(=O)NCC2CC2)c1,0,0.14352624,17975 -173725,COc1cccc(SCc2noc(C(=O)NCCCN3CCOCC3)c2C(=O)NCCCN2CCOCC2)c1,0,0.17398173,15780 -173726,C[N+](C)(C)C[C@H](O)CC(=O)O,0,0.14769652,17657 -173730,CC(C)Oc1ccc(CCC(=O)NNC(=O)c2ccccc2C(=O)O)cc1,0,0.13071935,18868 -173757,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccccc2)cc1OC,0,0.59417677,2082 -173787,CCOc1ccc2c(c1)OC1(CCC(C)C1)CC2=O,0,0.12539165,19269 -173796,Cc1cccc(-c2nc(C#N)c(N3CCCCC3)o2)c1,0,0.45702645,4266 -173800,Cc1c(CC(=O)NCCCO)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.108094946,20509 -173804,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C,0,0.3123788,8162 -173808,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc(Cl)nc(Cl)c1)CC2,1,0.6539726,1411 -173815,O=C1[C@@H]2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1,0,0.21243118,13206 -173829,COc1cc(OC)c2cc(C(=O)N/N=C/c3ccccc3O)[nH]c2c1,0,0.64150625,1548 -173839,COc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccc(Cl)cc3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.37693,6175 -173846,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,0,0.39780146,5637 -173847,O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.28839934,9155 -173857,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12,0,0.542966,2803 -173918,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO,0,0.20647535,13573 -173922,CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2724325,9832 -173927,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1cccc(F)c1,0,0.15734391,16950 -173934,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.15828109,16867 -173937,COc1ccc(-n2c(C)c(C)c3c(NCCN(C)C)ncnc32)cc1,0,0.5435973,2786 -173938,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3ccccc3)CC2)cc1,0,0.3749266,6220 -173943,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0,0.4896813,3663 -173944,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCC(=O)O,0,0.74029404,740 -173988,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)c(C)c1)CC2,0,0.5435066,2790 -173990,C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O,0,0.09310297,21447 -174005,COc1cc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(C)c2c(OC)c1OC,0,0.412848,5233 -174011,CC(C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.090726696,21595 -174013,Cc1c(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2n1C,0,0.4290539,4888 -174020,COc1cccc(N2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)c1,0,0.60381377,1954 -174023,COc1cc(OCC(=O)NC(C)C)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.1684759,16140 -174040,CCOc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.12807094,19074 -174044,CCN(CC)CC1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1,0,0.2694126,9962 -174059,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.19323698,14452 -174070,COc1cc(Oc2nc(C(F)(F)F)nc3ccccc23)ccc1C=O,0,0.79762477,411 -174080,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1,0,0.28058007,9475 -174084,CCOC(=O)CC1C(=O)NCCN1C(=O)c1c(Cl)cccc1Cl,0,0.1378109,18421 -174098,O=C(N/C=N/O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.44365588,4567 -174125,Fc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1,0,0.41323757,5230 -174130,CC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3294972,7563 -174136,CC1=NNC(=O)C1Cc1ccccc1C,0,0.18423936,15027 -174158,CCOC(=O)N1CCN(c2nc3ccc(C)cc3n3cnnc23)CC1,0,0.25579485,10681 -174186,COC(=O)c1ccc(OC(=O)c2ccncc2)cc1O,0,0.23005632,12100 -174187,CC(=O)NCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.6878601,1107 -174189,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1)OC,0,0.19090974,14625 -174191,CSc1ncc(C(=O)Nc2ccccc2C)c(C)n1,0,0.22378501,12492 -174203,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(C)(=O)=O,0,0.6796627,1177 -174209,CCC(C)c1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.17394383,15784 -174213,COCCCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCCOC)c2)c1,0,0.24664833,11147 -174222,COc1ccc(CNc2cccc3[nH]c(C(F)(F)F)nc23)cc1OC,0,0.54363817,2785 -174228,CCCCN(CC)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O,0,0.082154885,22097 -174229,Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2C)cc1,0,0.71143955,918 -174236,CCOc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,0,0.27700263,9639 -174238,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O,0,0.46432793,4135 -174255,Cc1cc(C)cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.15294105,17274 -174267,CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2,1,0.7401034,741 -174280,COC(=O)C1CN(C(=O)C(C)Oc2ccc(F)cc2)c2ccccc2O1,0,0.2958304,8836 -174282,CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2,0,0.40694705,5380 -174284,CCCCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.3846664,5972 -174285,COc1cccc(/C=C2\NC(=O)NC2=O)c1O,0,0.41785792,5132 -174288,CCOCCCNc1ncnc2c1nc1n2CCCC1,0,0.2866699,9223 -174308,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)s1,0,0.45776302,4251 -174315,Cc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CS(=O)(=O)C2,0,0.22825506,12212 -174316,CCCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.17827064,15461 -174324,CC(C)n1cnc2c(oc3ccccc32)c1=O,0,0.30196333,8583 -174339,Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,1,0.7638778,581 -174345,CC(CCC(=O)O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CC(=O)C12C,0,0.31405526,8106 -174349,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,0,0.13885355,18345 -174357,CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1N1CCCCC1,0,0.66364014,1315 -174363,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.19865094,14080 -174370,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(Cl)ccc2O1,0,0.42400542,4999 -174374,O=S(=O)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1,0,0.46802026,4061 -174378,CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.23979299,11517 -174400,CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)CC(C)(C)Sc2ccccc21,0,0.11441336,20064 -174407,CCc1ccc2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,0,0.1900538,14674 -174450,CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O,0,0.06387939,22877 -174463,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.07503061,22437 -174465,CCOc1cc2c(cc1OCC)-n1cccc1C(c1cc(OC)ccc1F)NC2,0,0.76116383,601 -174488,O=C(Nc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1,0,0.3334172,7434 -174499,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC(F)F)cc1)NC2,0,0.7899287,444 -174501,Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)s1,0,0.3686774,6401 -174508,CCc1nc2cccnc2n1-c1ccc(CC(=O)NCCOC)cc1,0,0.24349107,11316 -174519,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.520174,3156 -174533,CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.39219686,5774 -174536,CCCn1c2ccccc2c2cnn(CC(=O)NCCCOC)c(=O)c21,0,0.06022186,22986 -174538,COc1cc(OC)c(C2Nc3cccc4cccc(c34)N2)c(OC)c1,0,0.76889855,564 -174546,CSc1ncc(C(=O)Nc2ccc(C(C)=O)cc2)c(C)n1,0,0.2246161,12429 -174560,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.2799083,9507 -174583,COc1ccc2cc(C(=O)O)n(CC(=O)c3ccccc3)c2c1,0,0.2291437,12155 -174586,Cc1nc(CNS(=O)(=O)c2ccc(Cl)cc2)cs1,0,0.1523252,17319 -174638,CC1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)coc23)CC(C)O1,0,0.5797997,2260 -174642,CCCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1,0,0.18759552,14824 -174669,CC1C=CCC2C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)C12,0,0.20713133,13527 -174690,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.15421313,17180 -174704,CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21,0,0.2551171,10717 -174705,O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Cl)cc1,0,0.45268828,4353 -174706,Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.30430278,8471 -174715,CN1C(=O)CCC(CCC(=O)O)(c2ccccc2O)C1=O,0,0.10236271,20851 -174717,CCOC(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1,0,0.41456982,5204 -174748,COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccc(Cl)cc12,0,0.86197853,156 -174761,CCc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.14943324,17518 -174768,CCCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2,0,0.19903973,14054 -174777,CSc1ncc(C(=O)Nc2cc(C)ccc2C)c(C)n1,0,0.38002592,6092 -174789,CC(C)OCCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.47154838,3987 -174794,CCOc1ccc(NC(=O)Cn2ncc3ccccc32)cc1,0,0.42873076,4900 -174824,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(CCBr)cc1,0,0.82950234,276 -174844,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.04564622,23315 -174859,O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.1568892,16982 -174879,O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccccc1F,0,0.09795928,21137 -174895,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2OC(C)C)c1,0,0.57081807,2373 -174898,CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.110434495,20358 -174899,C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCOCC1,0,0.581778,2238 -174921,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)O)c12)OC(C)(C)CC3,0,0.065148376,22826 -174946,Cc1cccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)c1,0,0.75659025,638 -174956,CCOC(=O)C1CCCN(C(=O)c2cc3cc(OC)c(OC)cc3[nH]2)C1,0,0.15409134,17195 -174957,COc1cc2cc(C(=O)NCCc3ccccc3)[nH]c2cc1OC,0,0.48830277,3689 -174962,Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.31393147,8111 -174967,Cn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.22844948,12200 -174974,CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.09184562,21521 -174976,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.33127108,7516 -174987,Cc1ccccc1-c1nc2c3ccccc3nc(=S)n2[nH]1,1,0.7452152,710 -174992,CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.19216082,14534 -175000,CC(C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.07178186,22575 -175005,CC(C)c1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.2837651,9341 -175014,CC(C)CC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.15372518,17220 -175059,COc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1OC,0,0.4767764,3890 -175067,COc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c(OC)c1,0,0.73624504,757 -175079,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OCC,0,0.39834142,5619 -175100,COc1ccccc1N1C(=O)c2ccccc2NC1c1ccc(O)cc1,0,0.54502434,2770 -175104,COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1,0,0.5748493,2318 -175108,COc1ccc(Cc2nnc(NC(=O)Nc3cccc(OC)c3)s2)cc1,0,0.5817577,2239 -175150,CCC(=O)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.3616642,6590 -175155,N#C/C(=C\c1ccccc1C(=O)O)c1nc2ccccc2[nH]1,0,0.45915985,4223 -175166,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.40877438,5333 -175182,O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1,0,0.28644258,9230 -175183,CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.3113131,8219 -175193,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)Nc1ccccc1F,0,0.5588212,2565 -175228,Cc1ccccc1OCCn1c(=S)[nH]c2c(N)ncnc21,0,0.3589178,6672 -175266,COCCNC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.10058513,20974 -175267,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.35656586,6751 -175278,COc1cccc(OCC(O)CN2CCN(C)CC2)c1,0,0.17071825,15981 -175285,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.23382206,11856 -175287,CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OCC)cc21,0,0.35070515,6902 -175305,COc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.26442853,10227 -175309,Cc1ccc(C(=O)O)c(C(=O)Nc2nc3ccccc3s2)c1,0,0.2772729,9624 -175310,N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1ccccc1F,0,0.84251004,231 -175322,O=C(CNCc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.33586857,7342 -175333,COc1ccc(CN2CCN(Cc3ccco3)CC2)c(OC)c1,0,0.2613675,10396 -175337,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.10256481,20836 -175338,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.48991066,3656 -175345,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.21080858,13310 -175360,CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1,0,0.3883892,5877 -175380,Clc1cccc(CN2CCN(Cc3ccco3)CC2)c1,0,0.31588912,8039 -175387,CCCN1C2CCCC1CC(NC(=O)c1cccc([N+](=O)[O-])c1)C2,0,0.14817585,17616 -175407,Oc1ccc(-c2cn3ccccc3n2)cc1O,0,0.47632748,3900 -175417,CC(=O)Nc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.21999255,12719 -175438,CCOC(=O)CCNC(=O)Nc1cc2nc(C)n(Cc3cccc(Cl)c3)c2nc1C,0,0.42024592,5079 -175445,COc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1OC,0,0.51044255,3302 -175470,Cc1ccc(-n2c(SCC(=O)N(C)C)nnc2-c2ccco2)cc1,0,0.091473505,21538 -175488,COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1,0,0.6578519,1374 -175501,O=c1cc(-c2ccccc2)nc2cc(-c3ccc(Br)cc3)[nH]n12,1,0.7554104,648 -175507,CCCOc1ccc(Cc2c(O)nc(N)[nH]c2=O)cc1C,0,0.28237242,9395 -175508,COc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1,0,0.13027701,18904 -175514,Fc1cccc(NCCc2c[nH]c3ccccc23)n1,0,0.39617667,5677 -175568,C=CCn1cccc(C(=O)Nc2ccc(C)cc2)c1=O,0,0.2286463,12182 -175577,CN(C)/C=N/NC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.5609847,2530 -175582,O=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1,0,0.63710284,1590 -175591,CN1CC(C(=O)c2ccccc2)C(c2ccccc2)C1,0,0.31244227,8160 -175628,N#Cc1ccc(Oc2cnccn2)cc1,0,0.14715362,17698 -175651,O=C(O)CC(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1=O,0,0.32212386,7818 -175652,COC(=O)c1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1,0,0.44119444,4626 -175653,COc1ccc(OC)c2nc(-c3ccncc3)ccc12,0,0.6601308,1349 -175660,O=C(CC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl,0,0.45817286,4242 -175665,COc1cc2ncnc(NCc3cc(F)ccc3F)c2cc1OC,0,0.64515644,1513 -175672,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.54122937,2831 -175678,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.46593532,4099 -175715,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1,0,0.32775155,7625 -175735,COc1cccc(C(=O)N(c2ccc(NC(C)=O)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.24604627,11176 -175748,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccc3)CC2)c1,0,0.26305816,10300 -175753,COc1ccccc1CNC(=O)c1cc(C(C)=O)c[nH]1,0,0.11434661,20073 -175763,Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1,0,0.1269607,19149 -175764,Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.48738018,3701 -175776,N#Cc1ccc(NC(=O)c2cccs2)nc1,0,0.27682424,9645 -175784,Cc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1,0,0.4341152,4777 -175802,C/[N+]([O-])=C\c1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0,0.58505356,2209 -175803,CC(=O)c1cn(N2CCCCC2)c(=O)[nH]c1=O,0,0.097516745,21166 -175805,CC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.30243266,8563 -175834,O=C1Nc2ccccc2C1(O)c1ccccc1O,0,0.421722,5058 -175838,FC(F)(F)c1ccccc1CCN1CCNCC1,0,0.22596736,12345 -175855,COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12,1,0.27139348,9870 -175860,Cn1c(O)c(N=Nc2ccccc2)c2ccccc21,0,0.51700926,3209 -175863,O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)n1,0,0.39148042,5792 -175871,CN(C)CCCNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,0,0.28901243,9130 -175877,COc1ccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1,0,0.48954523,3667 -175887,FC(F)(F)c1ccccc1-c1nc(-c2ccncc2)no1,0,0.34773293,6998 -175906,CN1CCN(C(=O)c2cc(Br)cn2C)CC1,0,0.13496448,18604 -175912,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.09672681,21211 -175914,COC(=O)C(C)Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.40170386,5512 -175922,Cc1ccc(-c2ccnc3c(Cl)c(C)nn23)cc1,0,0.323254,7784 -175931,CCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1,0,0.1289504,19004 -175946,O=C(CC(C(=O)O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.59566224,2058 -175951,O=C(NCc1ccccn1)Nc1ccc(F)cc1F,0,0.1476268,17664 -175958,COc1cc2ncnc(NCc3ccccc3F)c2cc1OC,0,0.60967284,1880 -175965,CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1,0,0.24187714,11397 -175968,CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6348709,1619 -175975,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.29219747,8998 -175976,CCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O,0,0.15240122,17307 -175990,COc1cccc(C(=O)CC(C#N)c2ccc(F)cc2)c1,0,0.49386865,3591 -176009,N#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1,0,0.28308162,9361 -176011,CC1COc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.41839108,5123 -176052,CC(=O)c1cccc(Oc2ncccn2)c1,0,0.18103592,15274 -176062,Clc1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.61633873,1813 -176076,C=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.22919604,12152 -176083,N#Cc1ccncc1Sc1ccc(Cl)cc1,0,0.6174822,1803 -176119,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1Br,0,0.22428997,12449 -176120,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.26147947,10388 -176131,CC(C)OC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1,0,0.36012834,6638 -176135,Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.6645514,1308 -176142,Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.36660415,6457 -176147,COc1ccc2[nH]c(-c3ccccc3)cc2c1,0,0.6600217,1351 -176148,O=C1CC(C(=O)O)(c2ccccc2)c2cccc(F)c21,0,0.25994965,10477 -176153,Nc1cccc(Oc2cnccn2)c1,0,0.22313005,12524 -176155,COc1ccc(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,0,0.37356555,6273 -176162,OC(CNCc1ccccc1)(c1ccccc1)c1ccccc1,0,0.465273,4116 -176167,O=C1c2ccccc2CN1Cc1ccccc1,0,0.32911986,7576 -176172,O=C(O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.14596681,17792 -176186,COC(=O)c1ccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1,0,0.35703817,6736 -176193,COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)O)cc1OC,0,0.2122282,13217 -176206,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1Cl,0,0.13141342,18814 -176216,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c(OC)c1OC,0,0.7550488,650 -176220,CC(C)(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.33132324,7512 -176228,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(F)cc1,0,0.26724753,10075 -176240,C=CCn1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1=O,0,0.17460233,15723 -176254,CC(C)Nc1nc(-c2ccncc2)nc(-c2ccccc2)c1C#N,0,0.77826005,512 -176255,Cc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)O,0,0.3874502,5907 -176276,Cc1cc(N2CCN(C)CC2)nc2ccccc12,0,0.34282818,7131 -176280,Nc1ccccc1OCCOc1ccccc1N,0,0.4014796,5517 -176291,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O,0,0.25345498,10787 -176294,Cc1snc(SCc2cccc(Cl)c2)c1C#N,0,0.626435,1702 -176299,Nc1c(-c2ccccc2)cnn1-c1cccc(Cl)c1,0,0.5559292,2610 -176319,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)cc1Cl,0,0.117935225,19812 -176320,Cn1c(N2CCOCC2)c(C=O)c2ccccc21,0,0.36021626,6632 -176325,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2)cc1,0,0.29650998,8805 -176331,N#CC(c1cccnc1)N1CCOCC1,0,0.22445154,12443 -176334,CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-],0,0.604636,1943 -176343,COc1cccc(-c2onc3ccc(C(C)=O)cc23)c1,0,0.51670665,3215 -176371,CCc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.23188898,11982 -176376,COC(=O)c1cnc(SCC(=O)c2ccccc2)n1C,0,0.21087424,13308 -176392,CC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.2706133,9911 -176394,Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1O,0,0.40561515,5407 -176407,COc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1,0,0.29241323,8982 -176413,COC(=O)c1scc(C)c1NC(=O)c1ccccc1F,0,0.23919563,11550 -176420,COC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.40105212,5532 -176422,Cc1ccc(S(=O)(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.2665552,10112 -176425,O=C(CSc1ccccc1Cl)N1CCOCC1,0,0.08619734,21844 -176484,COc1ccc(C(CC(=O)O)N2C(=O)CCC2=O)cc1,0,0.09047785,21608 -176491,CCC(C)NC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.19953974,14012 -176497,CN(C)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.6169245,1808 -176511,O=S(=O)(Cc1ccccc1)Oc1ccccc1,0,0.2953063,8860 -176525,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1,0,0.5571135,2592 -176546,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.17300873,15847 -176550,CCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.22096948,12661 -176560,CCc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1,0,0.8492043,209 -176561,COc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC,0,0.39333558,5752 -176574,O=c1nccc(N/N=C/c2ccccc2O)[nH]1,0,0.53165555,2968 -176588,N#Cc1c(Nc2ccccc2)c(C=O)c[nH]c1=O,0,0.49252158,3612 -176612,CC(=O)Nc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1,0,0.70308286,976 -176614,CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.30449423,8459 -176617,Cc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)c1,0,0.45152488,4384 -176622,O=C(O)c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccn1)C2=O,0,0.15594424,17063 -176624,COc1ccccc1N1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0,0.35799813,6706 -176632,COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O,1,0.7218157,855 -176633,Cc1cc(C)cc(OCC(O)Cn2nc(C)cc2C)c1,0,0.32723376,7638 -176634,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)ccnc2[nH]n1-c1ccccc1,0,0.56826675,2413 -176642,CC(=O)Nc1ccc(Nc2cc(N(C)C)c3nonc3c2[N+](=O)[O-])cc1,0,0.5095821,3312 -176657,COc1ccc(NCc2cc(=O)[nH]c3ccccc23)cc1,0,0.5651139,2464 -176670,CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1,0,0.56213397,2505 -176680,CCOc1ccc(-n2cc(C(=O)NCCOC)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.36875322,6399 -176731,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,0,0.114453696,20059 -176755,O=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1,0,0.37524766,6213 -176801,CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1,0,0.31383815,8113 -176818,Cc1cc(OCC(=O)C(C)(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.59317,2098 -176825,CC(=O)c1c(C)[nH]c(C(=O)N2CC(C)CC(C)C2)c1C,0,0.11106099,20320 -176843,CCCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1C,0,0.26891077,9981 -176851,COc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc(OC)c1OC,0,0.7406629,738 -176856,CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCCC(=O)O)nc2N1,0,0.16352469,16497 -176857,COc1cc(Cl)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.85271657,195 -176875,COc1cc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c(OC)c1OC,0,0.41528276,5189 -176891,O=C(O)c1cc(N=Cc2c(O)c3ccccc3oc2=O)ccc1O,0,0.5135699,3259 -176893,CC(=O)NN1CCc2cc3ccc(C)cc3nc21,0,0.39295158,5760 -176894,CC1CN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC(C)O1,0,0.283243,9360 -176914,CCOc1ccc2[nH]c3c(NCCC(C)C)ncnc3c2c1,1,0.5532207,2641 -176923,Cc1[nH]c2ccccc2c1-c1nc(N)sc1C,0,0.6467954,1501 -176940,CC(O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.08451785,21945 -176942,Nc1nc(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1,0,0.25033656,10961 -176951,Cc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C,0,0.672313,1237 -176954,CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.024995063,23425 -176960,COc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1,0,0.18023138,15333 -176975,COc1ccc(C(CC(=O)N2CCCC2)C(C)C)cc1,0,0.17151465,15924 -176995,COc1ccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.6116916,1859 -177009,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1c(F)cccc1Cl,0,0.6736109,1225 -177013,CCn1cc(C(=O)N(C)c2ccccc2F)c2cc(OC)c(OC)cc2c1=O,0,0.44685087,4498 -177028,COc1cccc(C(=O)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1,1,0.679888,1171 -177046,O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.33492592,7381 -177049,COc1ccccc1Oc1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.4693501,4028 -177057,C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O,0,0.25080878,10935 -177068,N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O,1,0.90273684,61 -177069,Nc1nnnn1/N=C/c1ccc(Cl)cc1,0,0.19194302,14552 -177070,CN1CCC(OC(=O)c2cccc(F)c2)CC1,0,0.18900348,14730 -177076,CCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.16681768,16262 -177115,COc1cc(OC)c(OC)cc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O,1,0.92130405,33 -177117,COCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1,0,0.45259142,4359 -177136,Cc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.22805412,12220 -177138,N#Cc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.29468143,8884 -177147,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCc2ccncc2)c1C,0,0.43290398,4800 -177151,COc1ccccc1OCc1nc2ccccc2n1C,0,0.32389128,7761 -177180,CCc1cccc2c1NC(=O)C21OCCO1,0,0.20407236,13720 -177181,O=C(NNC(=O)c1cc2ccccc2cc1O)c1cccs1,0,0.37483668,6229 -177188,CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1,0,0.19150214,14593 -177213,Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.1964959,14232 -177216,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(CC)CC)cc3c2=O)CC1,0,0.15133552,17389 -177218,Cn1cnc2cc(NCc3ccccc3Cl)ccc21,0,0.518636,3176 -177223,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,0,0.501309,3452 -177224,CCC(C)NC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1,0,0.13949145,18297 -177230,COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)cc1,0,0.7131897,904 -177251,COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1,0,0.37036052,6347 -177270,COc1cc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc(OC)c1OC,0,0.37812534,6146 -177274,Cc1ccc2nc(N3CCN(CCO)CC3)nc(-c3ccccc3)c2c1,1,0.82695204,281 -177276,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(F)ccc21,0,0.32060108,7868 -177280,Cc1c(C(=O)N2CC(C)OC(C)C2)[nH]c2ccc(Br)cc12,0,0.20304444,13778 -177285,COc1ccc(CNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1,0,0.76966923,560 -177289,COc1ccccc1CNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.27133352,9875 -177293,O=C(CN1C(=O)C(=O)c2ccccc21)c1ccccc1,0,0.53754026,2892 -177299,CCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.26834276,10015 -177304,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.19690596,14205 -177307,COc1ccc(CCNC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1OC,0,0.4480864,4474 -177311,CN(CCO)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.31095144,8234 -177315,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12,0,0.46877912,4036 -177331,CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1,0,0.38595307,5934 -177335,CC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.373982,6259 -177401,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1,0,0.6343715,1625 -177403,CCCCCCc1ccc(OC(=O)c2ccncc2)cc1,0,0.6626129,1328 -177404,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1,0,0.28289858,9371 -177410,O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1O,0,0.38173875,6042 -177414,Oc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1,0,0.55854875,2570 -177420,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.65024036,1454 -177434,Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12,0,0.5334559,2946 -177437,CCCCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,0,0.32942098,7564 -177438,COc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.15124008,17398 -177469,CCc1c(C(=O)Nc2ccc(C)c(C)c2)[nH]c(C)c1C(C)=O,0,0.6511071,1441 -177472,CCc1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.36373928,6535 -177482,CCCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.4694672,4027 -177486,CC(C)CN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.16268022,16561 -177495,CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O,0,0.2925329,8976 -177503,CN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.14791997,17639 -177534,[N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O,0,0.15207373,17339 -177545,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1[C@H](CO)c1ccccc1,0,0.26634267,10121 -177547,O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1,0,0.35860705,6680 -177622,CC(C)CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.24067312,11469 -177623,C[N+](C)(C)CC(=O)N1CCN(c2ccc3ccccc3n2)CC1,0,0.20271806,13803 -177629,CCOc1ccc2[nH]cc(-c3csc(N)n3)c2c1,0,0.66066253,1346 -177631,NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1,0,0.5823214,2231 -177649,O=C(Nc1ccc(F)cc1)c1cncs1,0,0.21561387,13001 -177653,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)O)c(C)nc32)cc1C,0,0.61272293,1849 -177680,O=C(CNC(=O)c1ccco1)Nc1ccc(Cl)cc1,0,0.15778834,16910 -177705,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1,0,0.37986222,6099 -177717,COc1ccc(CCCc2nnc(SCC(=O)NN)o2)c(C)c1,0,0.11225658,20227 -177719,CC(C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O,0,0.2391688,11553 -177741,C=CCn1c(SCC(C)=O)nc2sc3c(c2c1=O)CCC3,0,0.6296205,1676 -177746,CCc1nnc2n1N=C(c1ccc(Br)cc1)CS2,0,0.36784783,6425 -177751,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.24979697,10988 -177760,Cc1cccc(C(=O)OC(C)CN2C(C)CCCC2C)c1,0,0.21699072,12914 -177763,COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1O,1,0.6523595,1426 -177764,COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1,0,0.3659771,6480 -177768,Cc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.33497155,7379 -177770,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)cc1,0,0.7762631,523 -177779,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1,0,0.29414737,8904 -177795,CC(=O)C1=C(C)Nc2ncnn2C1c1cccc(O)c1,0,0.2232164,12516 -177796,O=C1NC(=Nc2cccc([N+](=O)[O-])c2)SC1(CO)CO,0,0.2665623,10111 -177811,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.26617467,10128 -177815,Cc1ccccc1Nc1c([N+](=O)[O-])ccc2nonc12,0,0.5188394,3174 -177838,O=C(Cc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1,0,0.18112619,15268 -177867,COCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.16709615,16241 -177870,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2)cc1,0,0.3889415,5855 -177877,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.11337244,20146 -177878,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1OC,0,0.118189305,19798 -177909,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.12323331,19420 -177911,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.11482775,20030 -177915,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NC(C)C)cc21,0,0.1227284,19473 -177951,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC,0,0.14078923,18187 -177961,COc1ccc(C2SCC(=O)N2c2ccccc2)cc1,0,0.3348534,7384 -177969,Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)c(C)c1,0,0.18337004,15098 -177988,Cn1c(/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O,1,0.83967245,238 -177996,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)s1,0,0.5757442,2305 -178001,COc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1,0,0.26923445,9967 -178003,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1,0,0.42839298,4904 -178033,COc1cc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc(OC)c1OC,0,0.44622648,4516 -178053,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccccc1,0,0.3143424,8096 -178067,CC(C)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.41265976,5242 -178086,CCOC(=O)c1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.28567156,9264 -178088,COC(CNC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OC,0,0.3194909,7909 -178090,Cc1ccc(S(=O)(=O)c2cc3ccc(O)cc3oc2=O)cc1C,1,0.6139576,1838 -178095,COc1ccc(C)cc1N(C)C(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.20951091,13384 -178103,CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1,0,0.2551022,10718 -178108,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)c1,0,0.19472839,14346 -178115,CCOC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.45055076,4408 -178132,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OCC)c3)S2)C1,0,0.34081435,7195 -178136,Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)cc1,0,0.4973215,3528 -178140,O=C(OCCN1CCCCC1)c1ccccc1Br,0,0.23670389,11699 -178142,CCOCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1,0,0.32827997,7605 -178150,COc1ccc(Nc2cc(C)c3cc([N+](=O)[O-])ccc3n2)cc1,0,0.7582997,620 -178151,O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F,0,0.28801027,9168 -178156,O=C(OCCN1CCCCC1)c1ccccc1F,0,0.20812401,13464 -178159,CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.2472493,11123 -178162,Cc1n[nH]c(C)c1CCCCOc1ccccc1F,0,0.30340832,8509 -178179,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)c(OC)c1,0,0.13290726,18715 -178186,Cc1ccc(C)c(Nc2nc3ccccc3n3cnnc23)c1,0,0.56305695,2489 -178189,O=C(NCCCN1CCCC1)Nc1ccccc1[N+](=O)[O-],0,0.1335232,18693 -178199,Cc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12,0,0.63342386,1636 -178229,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.1938935,14407 -178238,NC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,0.14547147,17826 -178248,Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1,0,0.6783315,1187 -178266,Brc1cc2c(cc1CN1CCc3ccccc3C1)OCO2,0,0.5593891,2549 -178285,O=C(C1CCCN(Cc2ccc(Br)cc2)C1)N1CCCCC1,0,0.15863505,16833 -178303,COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.23819709,11608 -178308,C=CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.15496379,17121 -178321,COC(CNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1)OC,0,0.17424229,15760 -178328,COc1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.3430589,7127 -178335,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1OC,0,0.169246,16081 -178349,CCN(CC)CCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12,0,0.42832807,4907 -178365,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O,0,0.20288119,13789 -178384,COc1cc(OC)cc(C(=O)NC2CCCCCCC2)c1,0,0.23816988,11611 -178385,COCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccccc2C#N)c1=O,0,0.24871804,11046 -178396,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,0,0.37843582,6137 -178404,O=Cc1ccc2c(c1)CCN2Cc1ccccc1,0,0.4959103,3556 -178418,Cc1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1C,0,0.51754457,3198 -178425,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.4480444,4475 -178434,Cc1ccc(Nc2nc3ccccc3n3cnnc23)c(Cl)c1,0,0.67965513,1178 -178449,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O,0,0.24043666,11483 -178451,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC(C)CC)cc1OC,0,0.124018,19369 -178477,COc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.65021074,1455 -178482,COCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(C)cc2)c(NC(C)=O)c1,0,0.15743174,16939 -178492,Cc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C=NS2(=O)=O,0,0.4953009,3565 -178504,CCN1C(=O)N(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccccc21,0,0.15749769,16935 -178518,CCCCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.09765528,21155 -178523,CCc1cccc(NC(=S)N(CCOC)C2CCN(C(C)=O)CC2)c1,0,0.07443152,22467 -178531,COC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.144294,17911 -178539,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Cl)cc1,0,0.37306234,6281 -178567,Cc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1,0,0.24063751,11470 -178575,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1ccccc1F,0,0.12973207,18946 -178588,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCCOC)cc3)c(=O)c2cc1OCC,0,0.5399873,2850 -178591,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,0,0.47529092,3918 -178593,CC(=O)N1c2ccccc2C(=O)C1N(C)c1ccc(C)cc1,0,0.2512331,10908 -178597,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.15763015,16926 -178598,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(Cl)cc1,0,0.12688008,19155 -178614,CC(C)NC(=O)c1ccc(CSCc2ccccc2Cl)o1,0,0.3340436,7406 -178626,COc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.10443934,20725 -178637,COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1,0,0.21954162,12754 -178652,CC(C)OCCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.24556689,11204 -178653,Cn1cc(CCC(=O)NC2CC2)c2ccccc21,0,0.10768256,20537 -178656,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.23017535,12090 -178659,Fc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.3832965,6003 -178662,Oc1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.47132817,3989 -178667,COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.27686724,9642 -178669,OCCN(CCO)CC(O)CN1c2ccccc2Sc2ccccc21,0,0.47173643,3983 -178678,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.26211286,10348 -178721,CC(C)CCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.09952945,21041 -178722,Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br,0,0.2699259,9938 -178735,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1Cl,0,0.22056316,12678 -178757,O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1,0,0.187514,14829 -178774,Cc1c(Cl)cccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.49607602,3554 -178785,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC(C)C)cc21,0,0.5449026,2773 -178791,Cc1cccc(CSCc2ccc(C(=O)NC(C)C)o2)c1,0,0.32135022,7844 -178795,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.13769637,18429 -178801,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2C)cc1,0,0.104049675,20753 -178806,CCC(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.35586345,6770 -178816,COc1ccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.27678224,9647 -178823,COc1ccc(NC(=S)N2CCC(c3ccccc3)C2)cc1,0,0.31162587,8202 -178863,Cc1cccc(N(C)Cc2nnc(-c3cccc(Br)c3)o2)c1,0,0.26442015,10228 -178864,COc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.1981272,14114 -178866,COc1cccc(C2=NOC(C(=O)NCc3cccnc3)C2)c1,0,0.6004394,1998 -178881,Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)c(C)c1,0,0.08570123,21876 -178883,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccccc1OC)NC2,0,0.78855634,451 -178941,COc1cccc(OCCNC(=O)c2ccc(C)cc2)c1,0,0.26355684,10270 -178942,CCOc1ccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.1714126,15932 -178943,Cc1ccc(CCN2CC(C(=O)NCCN(C)C)CC2=O)cc1,0,0.10338508,20787 -178949,COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1,0,0.111606546,20277 -178972,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C,0,0.5419672,2820 -178990,CCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.6892521,1089 -178991,CCCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.3502352,6920 -178997,COc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1Cl,0,0.26387775,10254 -179065,CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,0,0.47946543,3843 -179067,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.35688466,6742 -179078,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(OC)cc2)cc1S(=O)(=O)NC,0,0.080596,22168 -179082,COc1ccc(C=O)cc1CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O,0,0.46058598,4194 -179111,Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.16745187,16208 -179115,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1C,0,0.38551268,5946 -179118,CCC(C)NC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1,0,0.24972528,10993 -179120,COc1ccc(NC(=S)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1Cl,0,0.13275175,18724 -179125,CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.09405905,21401 -179135,COc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1OC,0,0.108615756,20463 -179139,COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c(O)c([N+](=O)[O-])c1,0,0.24350367,11315 -179166,COC(=O)c1ccc(COc2ccc(C)c(C)c2)o1,0,0.35694814,6739 -179168,COc1cccc2cc(CC(=O)c3ccc(C)cc3C)c(=O)oc12,0,0.51887536,3172 -179187,CCOc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1,0,0.4228699,5026 -179189,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.14424665,17915 -179207,C/C(=N\Nc1ccc(F)cc1)c1ccc(N2CCOCC2)c(F)c1,0,0.40178266,5508 -179218,COCCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.14061095,18206 -179232,COc1ccc(CCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.21278656,13187 -179234,COc1ccc(C2=NOC(C(=O)Nc3cccc(O)c3)C2)cc1,0,0.47813845,3863 -179248,CCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.14236288,18063 -179268,N#Cc1cccc(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1,0,0.21538068,13019 -179313,COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1COc1ccc(C(=O)OCC(C)C)cc1,0,0.62215185,1756 -179336,CCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.3780007,6148 -179341,O=C(CCSCc1cccc(F)c1)NCCc1ccccc1,0,0.17047176,15994 -179342,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O,0,0.22579715,12355 -179346,O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CC3CCC2C3)c1,0,0.16098082,16673 -179352,CCOC(=O)CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl,0,0.2814683,9432 -179359,O=C1CSC(c2cccc(F)c2)N1c1c(F)cccc1F,0,0.2918451,9021 -179378,COc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1,0,0.2773081,9618 -179381,CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12,0,0.18708469,14858 -179385,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,0,0.17909122,15405 -179438,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1,0,0.74663424,701 -179445,Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(F)cc1,0,0.7766246,521 -179448,COc1cc(NC(=O)Cc2ccccc2)nc(OC)n1,0,0.2885669,9140 -179451,O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)nc1[N+](=O)[O-],0,0.61981755,1777 -179454,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1,0,0.33278775,7458 -179472,Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCCC(C)C1,0,0.21791092,12852 -179479,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1O,0,0.4816423,3804 -179507,Cc1ccc(C)c(Nc2nc(-c3cccnc3)cs2)c1,0,0.58851993,2160 -179512,CN(C)C1(CNC(=O)c2ccc(Br)cc2)CCCCC1,0,0.21328604,13154 -179531,C=C(c1ccccc1)c1ccc(N(C)C)cc1,0,0.40440583,5445 -179540,CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.32669196,7657 -179541,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC(=O)N2,0,0.2857739,9256 -179547,CCOc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.8168953,328 -179549,CCOC(=O)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.5193017,3168 -179560,COC(=O)C(CCSC)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.18377122,15066 -179563,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C#N)cc2)cc1,0,0.335528,7355 -179583,Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.17804085,15475 -179586,O=C(NNC(=O)c1ccncc1)c1ccccc1,0,0.13011716,18912 -179598,COc1ccc(CN2CC(=O)N(c3cc(Cl)ccc3OC)C2=S)cc1OC,0,0.2982668,8741 -179604,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21,0,0.29205403,9008 -179605,COc1ccc(OC)c(CNC(=O)CCc2cn(C)c3ccccc23)c1,0,0.26230532,10340 -179606,CCCCN(C)CCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.29727513,8775 -179611,COCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.114637986,20040 -179614,CCC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.097998954,21131 -179625,COCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1,0,0.12930895,18977 -179628,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C,0,0.21821702,12835 -179635,O=C(O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.14002302,18249 -179654,Cc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1,0,0.24602848,11178 -179658,CCN1C(=O)C2CCCCN2c2ccc(C(=O)NCCOC)cc21,0,0.0971242,21193 -179680,Cc1cccc(-n2nc3c(c2NC(=O)CCCl)CSC3)c1,0,0.5324317,2957 -179690,COc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S,0,0.54246914,2811 -179704,CC(=O)Nc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.14584415,17803 -179705,O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O,0,0.58787286,2175 -179713,Cc1cccc2c1cnn2C(=O)Nc1ccccc1Cl,0,0.38071227,6071 -179719,CC(=O)Nc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.61603653,1819 -179727,COc1ccc(CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.12964685,18952 -179729,CCCCN(CC)Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,0,0.42039117,5075 -179770,COCCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.31672126,8007 -179775,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.2826946,9382 -179781,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1ccccc1,0,0.8120458,347 -179842,CCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.1295134,18962 -179846,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.16388972,16475 -179847,O=C(Nc1ccccc1F)n1ncc2cc(Cl)ccc21,0,0.41845274,5118 -179855,COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)c(OC)c1OC,0,0.621885,1758 -179856,O=C(N/N=C/c1cccnc1)c1ccccc1,0,0.24803767,11086 -179857,O=C1CSC(c2ccc(F)c(F)c2)N1c1ccccc1F,0,0.30481884,8446 -179867,CC(=O)N(C)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.4040806,5455 -179868,O=C(CCOc1ccccc1)Nc1ccccc1F,0,0.2107443,13318 -179884,Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2O)n1,0,0.73018134,791 -179897,CC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.20504044,13667 -179965,COc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1,0,0.22959511,12123 -179975,Cc1ccc(CN(Cc2ccccn2)C(=O)Nc2c(F)cccc2F)cc1,0,0.2937341,8921 -179985,COc1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.37119943,6324 -179998,CCOC(=O)C(C)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.28200844,9409 -180005,COc1cc(CNC(C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NC(C)(C)C,0,0.2475696,11105 -180032,CCOCCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2,0,0.18794148,14803 -180038,CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1,0,0.17674147,15567 -180061,COc1cccc2cc(CC(=O)c3ccc(C)c(C)c3)c(=O)oc12,0,0.55530196,2615 -180064,COC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.2500315,10979 -180081,CCN1/C(=C/c2ccc3ccccc3[n+]2CCCS(=O)(=O)[O-])C=Cc2cc(C)ccc21,0,0.79208773,438 -180087,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccn2)cc1OC,0,0.2602426,10464 -180102,COc1ccc2c(c1OC)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O,0,0.6899641,1083 -180119,C=CCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.18257798,15155 -180125,CCOC(=O)N1CCN(CC(O)COc2c(C)cc(C)cc2C)CC1,0,0.20546493,13638 -180151,Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C,1,0.27866864,9557 -180156,O=C1CC(c2ccco2)Sc2ccccc2N1,0,0.23119773,12032 -180180,Nc1cc(C(F)(F)F)ccc1NCCc1ccccn1,0,0.34636715,7031 -180208,COC(=O)c1nn(-c2cccc(Cl)c2)cc(OC)c1=O,0,0.22356825,12499 -180216,CCOc1ncccc1C(=O)NC(C)CCc1ccccc1,0,0.2473237,11119 -180221,O=C1CN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CCN1,0,0.06933851,22667 -180222,O=C(Cc1c(F)cccc1Cl)OCN1C(=O)c2ccccc2C1=O,0,0.22784774,12236 -180224,CCOc1ccc(C(C)=O)cc1Cn1ccsc1=N,0,0.21815237,12840 -180225,CN(Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1,0,0.34951416,6939 -180230,COc1ccc(C)cc1NC(=O)CN(C)C1CCCCC1,0,0.12756713,19110 -180238,Cc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1C,0,0.13893685,18341 -180244,O=C(Nc1cccc(F)c1)c1ccc2ncsc2c1,0,0.4345868,4768 -180248,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1,0,0.32309645,7786 -180253,CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1,0,0.49469393,3570 -180265,COc1ccc(CNC(=O)CC2(CC(=O)O)CCCCC2)cc1,0,0.092334904,21488 -180269,CCNC(=O)CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.16504931,16389 -180271,O=C1c2ccccc2C(=O)C1c1ccccc1F,0,0.5313201,2977 -180286,COc1ccccc1C1CCN(C(=O)C2CCCCC2)CC1,0,0.10765233,20542 -180303,Fc1cc(Br)cc(F)c1NC(=S)N1CCOCC1,0,0.0827708,22052 -180314,Cc1onc(-c2ccccc2)c1C(O)c1ccc(F)cc1,0,0.5877185,2177 -180330,O=C(Cc1nn[nH]n1)Nc1cc(Cl)cc(Cl)c1,0,0.084268674,21962 -180350,COCc1c(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.32049307,7874 -180357,Nc1ccccc1C(O)(Cc1ccccc1)c1ccccc1,0,0.6429448,1531 -180362,O=[N+]([O-])c1cccnc1SCc1ccccc1,0,0.29972613,8668 -180392,CC(C)(C)C(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.62627566,1703 -180403,Cn1cccc1C(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.42970932,4869 -180427,COc1ccccc1CN(C)C(=O)c1cc2ccccc2o1,0,0.2490942,11031 -180432,COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2ccccc2C1,0,0.1519397,17351 -180440,CCOc1ccccc1C(=O)NCC(=O)NCC1CCCCC1,0,0.11652875,19920 -180450,CC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1,0,0.11818428,19800 -180452,O=C(c1cc2cc(Cl)ccc2o1)N1CCCC1,0,0.25411856,10757 -180465,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,0,0.091938645,21513 -180478,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(Br)cn2)CC1,0,0.16568325,16332 -180483,Cc1c(-c2ccccc2)nnn1-c1ccc(F)cc1F,0,0.47899812,3852 -180496,COc1ccc2nc3c(nc2c1)CCCC3,0,0.51985705,3161 -180501,O=C(Nc1ccc2ccccc2n1)c1ccccc1,0,0.4593847,4218 -180525,CCOc1ccccc1NC(=S)NC1CC2CCC1C2,0,0.38777408,5898 -180529,CN(C)C(CNC(=O)c1ccccc1C(F)(F)F)c1ccco1,0,0.2876699,9182 -180550,CCOC(=O)Cc1csc(NC(=O)c2ccc(F)cc2)n1,0,0.16163245,16634 -180565,Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccccc2Cl)cc1,0,0.57247424,2354 -180569,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1C(F)(F)F,0,0.59465754,2072 -180572,CN(C)c1cccc(C(=O)NCCCn2ccc3ccccc32)c1,0,0.20819211,13460 -180575,O=S(=O)(NCCN1CCCC1)c1ccc(C(F)(F)F)cc1,0,0.22196233,12595 -180578,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.09598483,21268 -180579,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1,0,0.1622119,16587 -180596,CN1CCC(N(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.150219,17469 -180603,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1,0,0.11457413,20046 -180617,COc1ccc(Br)cc1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCO2,0,0.4719934,3975 -180628,CSc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.15125869,17394 -180655,Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1,0,0.2841606,9322 -180656,CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1ccccc1,0,0.19477421,14342 -180671,CC(=O)Nc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.13395168,18668 -180720,N#Cc1ccc(COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)cc1,0,0.16824776,16157 -180736,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)c1,0,0.10212961,20868 -180774,C=CCn1c2ccccc2c2nn(C)c(=S)nc21,0,0.24973807,10992 -180831,CC1(C)CCC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O,0,0.22638005,12323 -180841,O=C(NCc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1,0,0.27522027,9714 -180851,COc1cc(C(=O)NCC2(N(C)C)CCCCC2)ccc1OC(F)F,0,0.18713187,14856 -180863,CCn1cnc2c1c(=O)n(Cc1ccc(C(=O)OC)cc1)c(=O)n2Cc1ccccc1,0,0.3702538,6352 -180864,Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)c1ccc(F)cc1,0,0.38845566,5872 -180871,O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.106506675,20612 -180899,O=C1CSC(=S)N1c1cccc(Cl)c1,0,0.42804602,4915 -180943,O=C(CC(=O)c1c(F)cccc1Cl)c1ccccc1O,0,0.3234534,7769 -180951,O=C1CSC(c2ccccc2O)N1Cc1ccccc1,0,0.31608948,8032 -180961,Cn1nc(-c2ccccc2)cc1NC(=O)c1ccccc1,0,0.30207998,8580 -180987,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(OC(F)(F)F)cc1,0,0.31449342,8089 -181001,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc(C)cc1)CC2,0,0.37262794,6290 -181010,O=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08505962,21911 -181014,OC(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1,0,0.31337357,8126 -181039,O=[N+]([O-])c1cc(/C=N/N2CCOCC2)cs1,0,0.18915097,14719 -181051,C=CCN(C(=O)CCc1ccccc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.6529178,1421 -181057,O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl,0,0.27669197,9651 -181067,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1633706,16509 -181068,Cc1ccc2nc3c(nc2c1C)CCCC3,0,0.5772241,2285 -181072,O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)cc1,0,0.47692624,3885 -181076,COC(=O)c1ccc(COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.43603596,4730 -181077,Cc1cnc(NC(=O)C2CC=CCC2)s1,0,0.23172988,11995 -181122,CC(C)(C)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1,0,0.57515,2312 -181158,COc1ccccc1CCNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.26478863,10210 -181163,COc1ccccc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.28276995,9380 -181178,N#CCCN(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.21949391,12759 -181180,Nc1nc(-c2cc(-c3ccccc3)no2)cs1,0,0.49405423,3586 -181181,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1,0,0.2088796,13417 -181192,OC(CN1CCCCC1)Cn1c2ccccc2c2ccccc21,0,0.54117286,2834 -181202,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.6010015,1989 -181205,O=C(O)CCCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.18958567,14691 -181213,COc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1OC,0,0.13552596,18566 -181220,Cc1nc(N2CCN(c3ccccc3O)CC2)c2c(-c3ccccc3)csc2n1,1,0.8812448,104 -181229,O=C(Cc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.39084107,5807 -181247,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.18877856,14749 -181271,COc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1,0,0.43789214,4695 -181274,COc1ccc(C(CNC(=O)Cc2ccccc2)N2CCCCC2)cc1,0,0.24704528,11130 -181298,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.088215165,21731 -181329,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.124374524,19336 -181334,O=C(/C=C/c1ccco1)NCCc1ccc(F)cc1,0,0.2776244,9604 -181340,COc1ccc(C(CNC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1,0,0.24103494,11447 -181359,COC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.19474241,14345 -181362,S=C(NCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.17784008,15490 -181373,Cc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1O,0,0.24286355,11343 -181384,Cc1c(C(=O)NC(C)C2CC3CCC2C3)cccc1[N+](=O)[O-],0,0.23430465,11832 -181390,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)c(OC)c1,0,0.11335964,20148 -181396,N#Cc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.08718479,21783 -181397,CCOc1ccccc1N1CCN(C(=O)NCc2ccc(C)cc2)CC1,0,0.3270796,7640 -181405,COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.17540409,15663 -181407,COc1ccccc1S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.20620972,13593 -181415,COc1ccc(Br)cc1CN(C)CC(=O)NCc1ccc(F)cc1,0,0.32097507,7859 -181440,CC(=O)NC(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.16701922,16245 -181459,CSc1nc2ccc(NC(=O)c3ccccn3)cc2s1,0,0.5235598,3096 -181464,O=S(=O)(NNc1ccc(F)cc1F)c1cccc(Cl)c1,0,0.4007464,5540 -181485,CC(C)(C)C1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.16730672,16225 -181487,COc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.48341703,3767 -181493,COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.088840224,21704 -181497,COc1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.54854226,2707 -181507,CN(C)/C=N/c1nc(-c2ccc3ccccc3c2)cs1,0,0.6878404,1108 -181509,COc1ccc(CCN(C)CC(=O)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.2554295,10706 -181518,Nc1ccc(SCc2cccnc2)cc1,0,0.3214361,7838 -181523,Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3)ccc12,0,0.3408453,7193 -181528,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.068485774,22698 -181534,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(F)cc1,0,0.1804229,15314 -181548,Cc1cc(C)cc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.177284,15524 -181552,C=CCNC(=O)CN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O,0,0.12174497,19541 -181562,O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl,0,0.7245988,832 -181568,CCN1CCCC1CNS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.1916411,14577 -181573,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.40295973,5486 -181579,COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.16369686,16487 -181581,O=C(Nc1cccc(Cl)c1)c1cncn1-c1ccc(F)cc1,0,0.46871054,4037 -181593,O=C(N/N=C/c1ccccn1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.32487652,7723 -181594,Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1,0,0.76249874,591 -181602,CCOc1cc(/C=N\n2nnnc2N)ccc1O,0,0.25565982,10691 -181616,O=C(CCCOc1cccc(Br)c1)NCCOc1ccccc1,0,0.2671827,10080 -181618,CC(NC(=O)CNC(=O)C1CCCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.06216436,22928 -181628,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccccn3)c2)c1,0,0.39911962,5590 -181640,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.13103208,18843 -181643,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1cccc(C(F)(F)F)c1,1,0.6258771,1707 -181648,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NC(C)c2ccccc2Br)cc1C,0,0.08237686,22081 -181651,COc1ccc(NC(=O)/C=C/c2cccc(Br)c2)cn1,0,0.6191954,1786 -181702,NC(=O)c1ccccc1OCc1cccc2ccccc12,0,0.48331153,3768 -181711,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#N)cc1,0,0.08413834,21967 -181712,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)c(Br)c1,0,0.18936098,14703 -181723,CCOc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc1,0,0.20696239,13540 -181734,CSCc1c(C(=O)NCCc2ccccn2)oc2ccccc12,0,0.21311158,13161 -181737,O=C(Cn1cnnn1)NCCc1ccc(Cl)cc1Cl,0,0.15387835,17210 -181750,Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.17012088,16034 -181757,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C,0,0.26364112,10264 -181761,O=C(c1ccc([N+](=O)[O-])s1)N1CCCc2ccccc21,0,0.53367466,2945 -181764,COc1cccc(CN(C)CC(O)COc2cc(Cl)ccc2Cl)c1,0,0.65869355,1367 -181766,CCc1cccc(C)c1NC(=O)Cc1ccsc1,0,0.16468401,16417 -181769,C=CCOc1ccc(/C=C2\SC(N)=NC2=O)cc1OC,0,0.60929924,1886 -181772,Cn1ccnc1SCc1ccc(Cl)cc1Cl,0,0.28120676,9446 -181789,COc1ccc(Cl)cc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.1709443,15964 -181792,O=C(c1c(F)cccc1Cl)N1CCN(c2ccccn2)CC1,0,0.19984291,13989 -181817,COc1cccc(CN(C)CC(=O)NCc2ccc(F)cc2)c1OC,0,0.22666067,12304 -181825,C/C(=N\NC(=O)CNC(=O)c1cccnc1)c1cccc(O)c1,0,0.10951899,20405 -181830,CN(CCOc1ccc(Br)cc1)CC(O)COc1ccc(C#N)cc1,0,0.36231378,6570 -181846,CCOc1ccc(C(C)=O)cc1CN1c2ccc(S(N)(=O)=O)cc2CC1C,0,0.2503288,10963 -181853,O=S(=O)(NCCN1CCOCC1)c1ccc(Oc2ccccc2Cl)cc1,0,0.3393975,7230 -181854,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.550848,2671 -181874,CCOC(=O)CCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1,0,0.1106246,20350 -181878,CCOc1ccc(NC(=O)/C(C=Nc2ccccc2)=C(\C)O)cc1,0,0.4326758,4806 -181888,Cc1cc(Cl)nc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.42486918,4984 -181899,CC(=O)Nc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.105755866,20657 -181900,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.34244245,7138 -181903,O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2,0,0.63422114,1628 -181911,NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,0,0.13858686,18363 -181912,COC(=O)C1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.08429692,21959 -181916,CC(C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.13821475,18390 -181919,Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c1C,0,0.5605787,2534 -181927,COC(=O)c1cc(C(=O)NCC2CCCCC2)cc([N+](=O)[O-])c1,0,0.19714165,14187 -181930,CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.5822356,2232 -181943,CCC(CO)(CO)N(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(OC)cc1,0,0.17307891,15846 -181962,COc1cc(C(=O)NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])cc1OC,0,0.27309078,9814 -181969,NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.12423661,19348 -181970,CCCN1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,0,0.11340793,20145 -181971,CSc1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.29656073,8802 -181985,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.07397164,22487 -181991,COc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OC(F)F,0,0.21125393,13278 -181995,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)N1CCCCC1,0,0.13500619,18601 -182001,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1,0,0.06580321,22806 -182005,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1,0,0.5597555,2543 -182016,COc1cc(OC)cc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.15679803,16987 -182018,CC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.41383946,5213 -182020,COC(=O)c1cc(NC(=O)Cn2c(=O)oc3ccccc32)cc(C(=O)OC)c1,0,0.12881412,19018 -182056,CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.18764776,14821 -182059,CCOc1ccc(S(=O)(=O)N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.28568095,9263 -182071,O=C(O)c1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1,0,0.27136654,9872 -182088,CCOc1ccccc1NCc1cc(=O)oc2cc(C)ccc12,0,0.6188591,1790 -182090,COc1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.16010216,16736 -182127,COc1cc(Nc2cccc[n+]2C)cc(OC)c1OC,0,0.4122115,5257 -182143,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O,0,0.18472312,14997 -182153,O=C(Nc1nncs1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.16298904,16537 -182154,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.08848624,21724 -182155,N#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.11241342,20218 -182158,CC(C)(C)c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1,0,0.46439168,4134 -182174,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1OC,0,0.09455677,21366 -182177,Cc1cccc(NC(=O)CNCC(=O)Nc2cccc(C)c2C)c1C,0,0.22245644,12569 -182180,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.1880632,14795 -182184,OC(CNCC1COc2ccccc2O1)COc1ccccc1F,0,0.35229933,6866 -182186,COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-],0,0.45400128,4324 -182193,CC1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.13543966,18577 -182204,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.10785381,20522 -182205,N#Cc1ccc(C(=O)NC2CCCCCCC2)cc1,0,0.14363575,17962 -182246,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2OC)C1=O,0,0.11694646,19885 -182262,COc1ccc(CC(=O)NC2CCCCCC2)c(OC)c1,0,0.18079975,15288 -182270,CCN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1,0,0.112594314,20205 -182277,Cc1ccc2nc(NC(=O)C3CC3C)sc2c1,0,0.45404497,4323 -182278,N#Cc1ccccc1CSc1ncccc1C(=O)O,0,0.16034132,16720 -182283,COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(Cl)nn1,0,0.5056911,3367 -182285,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1,0,0.41047525,5295 -182294,CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1,0,0.10562564,20665 -182304,COc1ccc(C(OCC(O)CNCCc2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc2)cc1,0,0.5646773,2471 -182320,Cc1cccc(N2C(=O)Cc3ccccc3C2=O)c1,0,0.39352193,5744 -182325,Cc1cnc(NC(=O)c2cccs2)s1,0,0.37777817,6155 -182333,COc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1,0,0.21755104,12873 -182334,COC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1,0,0.21158417,13261 -182337,O=C1NC2(CCCCCC2)C(=O)N1Cc1cccc(Cl)c1,0,0.16217983,16591 -182342,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1,0,0.1221446,19515 -182379,CN1CCC(N(C)C(=O)/C(C#N)=C/c2ccccc2)CC1,0,0.3840456,5986 -182384,COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)Cc1ccccc1,0,0.12077929,19619 -182385,N#Cc1cccc(NC(=O)Cc2ccsc2)c1,0,0.11825598,19793 -182394,COc1cccc(OCc2nnc3n2N=C(c2ccccc2)C(CC(=O)O)S3)c1,0,0.3102799,8255 -182397,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1F,0,0.09732182,21174 -182412,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.17480682,15710 -182421,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)cc1,0,0.13376978,18680 -182425,OCCc1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.46828038,4050 -182426,O=C(CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.124005616,19373 -182436,CC1CCCCN1CC(O)COCc1ccccc1,0,0.21997815,12721 -182442,COc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.23657505,11706 -182444,O=C(CC(c1ccccc1)c1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.16946909,16069 -182452,O=[N+]([O-])c1ccc(CN2CC=C(c3ccccc3)CC2)cc1,0,0.65036124,1453 -182455,COc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(OC)c1,0,0.2943802,8896 -182484,COc1cc(C(=O)Nn2cnnc2)ccc1OC(F)F,0,0.115465306,19990 -182502,CC1CCCC(C)N1CC(O)COCc1ccccc1,0,0.22752751,12260 -182507,COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.41227496,5256 -182531,N#C/C(=C\c1cccnc1)c1ccccc1[N+](=O)[O-],0,0.4817981,3802 -182538,COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.07721864,22338 -182547,COc1ccc(OC)c(CN2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)c1,0,0.5952976,2063 -182558,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1,0,0.5468828,2741 -182561,CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccnc2)nc1,0,0.18319874,15115 -182569,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1F,0,0.27045107,9917 -182573,O=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1Cl,0,0.35935995,6659 -182576,CCC1CCCCN1CC(O)COCc1cccc(OC)c1,0,0.22185636,12607 -182591,CCOc1ccc2nc(SCC(=O)NCc3ccccc3OC)[nH]c2c1,0,0.44637427,4512 -182597,CC(C)c1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.66090196,1344 -182605,O=C(N/N=C/c1ccccc1)c1cc[n+]([O-])cc1,0,0.26871938,9991 -182614,Cc1ccsc1C(=O)NC(C)c1ccccc1,0,0.22580545,12354 -182620,CCN(CC)C(=O)COC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.120016694,19671 -182626,COc1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.12827417,19056 -182650,CCC(C)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.06993522,22648 -182670,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1,0,0.24413297,11283 -182672,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.5643317,2477 -182677,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.08089896,22155 -182703,CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.48541796,3737 -182713,Cc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1,0,0.13274789,18725 -182721,O=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1,0,0.21862313,12811 -182724,CN1C(=O)N(C)C(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O,0,0.23196632,11977 -182747,COc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.34217593,7145 -182755,CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21,0,0.41631478,5166 -182763,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl,0,0.12921391,18988 -182764,CS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1Cc1ccccc1,0,0.280229,9492 -182783,Cn1cccc1C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.39595467,5684 -182829,COc1ccc(OC)c(C(=O)/C=C/c2cccnc2)c1,1,0.90439206,59 -182840,O=C(Cc1c(F)cccc1Cl)NCCc1c[nH]c2ccccc12,0,0.43783963,4698 -182857,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1F,0,0.27884957,9550 -182865,CCc1sc(C(=O)Nc2nc(C)cs2)cc1C,0,0.45198363,4377 -182866,Cc1ccc(C)c(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.4084316,5345 -182876,CN(CC(=O)NCc1ccc(F)cc1)Cc1ccc(Br)cc1,0,0.2626833,10320 -182904,COC(=O)c1ccc(COc2ccc(CNCc3ccc(Cl)cc3)cc2)cc1,0,0.77708817,518 -182929,N#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.16323456,16523 -182951,COCC1CCCCC1OS(N)(=O)=O,0,0.18870826,14754 -182968,CC(C)c1ccccc1OS(N)(=O)=O,0,0.34659916,7025 -182978,C=CCC1NS(=O)(=O)OCC1C(C)C,0,0.24599902,11179 -182983,[2H]C(CCOS(N)(=O)=O)c1ccc(C(C)(C)C)cc1,0,0.33896887,7243 -182985,CC(=O)NCCc1cnc[nH]1,0,0.20562652,13624 -182989,CC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.3990479,5595 -182990,COCc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.43468636,4766 -183010,COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1OC,0,0.29590446,8832 -183011,COc1ccccc1CNS(=O)(=O)c1ccc(Cl)s1,0,0.30243936,8562 -183018,COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.22006392,12716 -183020,CN(CCCC(=O)N1CCCC(C(N)=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.035255168,23395 -183022,O=C(Cc1ccc(F)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.18810488,14791 -183027,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.7922686,436 -183085,C=CCC1NS(=O)(=O)OCC1Cc1ccccc1,0,0.2476629,11102 -183089,Cc1cc(NC(=O)Cc2ccsc2)ccc1Br,0,0.2563628,10652 -183097,O=S1(=O)NC(c2ccccc2)CCO1,0,0.16270073,16556 -183106,CC(=O)OCC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.1874812,14832 -183124,COCC1OS(=O)(=O)NC(CC(=O)SC(C)(C)C)C1C,0,0.40314147,5482 -183131,O=C(c1ccc(Br)o1)N1CCN(CCOc2ccccc2)CC1,0,0.13875218,18352 -183135,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.2897297,9109 -183168,COc1cc(CC(=O)OCc2ccccc2F)cc(OC)c1OC,0,0.3797096,6104 -183169,O=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1,0,0.18578634,14945 -183178,Cn1cccc1C(=O)NCc1ccc(Cl)cc1,0,0.20185344,13861 -183189,CC(C)NC(=O)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.06409908,22869 -183197,CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1cccs1,0,0.25157267,10884 -183199,CCCN1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.107606314,20545 -183201,O=C(OC1CCOC1=O)c1ccc(CO)cc1,0,0.18368931,15072 -183227,COc1cccc(CNC(=O)CCCSc2ccccc2)c1,0,0.19466455,14350 -183233,CCOc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)ccc1OC,0,0.576025,2300 -183237,COc1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1F,0,0.11240245,20220 -183272,C=CCC1NS(=O)(=O)O[C@H](CCCC)[C@@H]1O,0,0.21219613,13218 -183282,CCCCC(CC)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.099450305,21045 -183287,NS(=O)(=O)OCCCCCc1ccccc1,0,0.34741673,7008 -183288,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3F)c2cc1Cl,0,0.6797494,1176 -183296,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(C)c1ccccc1,0,0.29913703,8696 -183297,CN(Cc1ccccc1F)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.3279208,7621 -183300,O=C(NC(NC(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F,0,0.42526287,4974 -183333,CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.10832125,20483 -183345,CCOc1ccc(C(C)=O)cc1COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.30373594,8492 -183347,COc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1,0,0.6587063,1366 -183352,NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.23339109,11883 -183354,CCCn1c(CN2CCN(C(C)=O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.13415219,18653 -183367,CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1,1,0.75766295,627 -183393,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O,0,0.12319004,19427 -183396,CC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C1CC2CCC1C2,0,0.1090218,20437 -183409,CC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.24814074,11080 -183410,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Br)c1,0,0.22178735,12611 -183411,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.09785454,21144 -183418,CC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1,0,0.34111908,7180 -183427,CN(C)C(CNc1ncnc2ccccc12)c1c(F)cccc1Cl,0,0.66660595,1287 -183435,Cc1cc(NC(=O)[C@H](C)NC(=O)c2ccco2)ccc1Br,0,0.17502892,15692 -183454,O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccc(F)cc1,0,0.22865938,12181 -183460,COC(=O)CC1C(=O)NCCN1C(=O)c1cc(OC)c(OC)cc1OC,0,0.10073993,20963 -183461,C=CCNC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21,0,0.19815014,14112 -183475,CCn1c(CO)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.22710802,12276 -183484,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)cn2)cc1,0,0.21826276,12833 -183486,CN1CCN(CC(O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,1,0.6878261,1109 -183509,CC(=O)Nc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1,0,0.6586246,1368 -183510,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.577602,2283 -183530,Cc1csc2nc(CN3CCN(CC(=O)N(C)C)CC3)cc(=O)n12,0,0.13844128,18377 -183538,COc1ccc(C(CNC(=O)C(C)c2ccc3cc(OC)ccc3c2)N(C)C)cc1,0,0.556655,2598 -183540,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.137147,18466 -183561,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2F)cc1,0,0.10211159,20871 -183575,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1785085,15446 -183578,O=C(CNC(=O)c1cccc(OC(F)F)c1)Nc1ccc(Cl)cc1,0,0.17454195,15730 -183582,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.17688005,15558 -183592,C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.4501009,4425 -183614,CN(CC(=O)NCc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.08849822,21723 -183628,COc1ccc(CCNc2ccc(S(N)(=O)=O)cn2)cc1,0,0.23939583,11539 -183632,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)CC1,0,0.06620231,22782 -183642,COc1cccc(N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)c1,0,0.52968967,2999 -183650,O=C(Nc1ccc(Cl)cc1)Nn1cnc2ccccc2c1=O,0,0.33533087,7365 -183651,O=C(O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.114408515,20066 -183654,COc1ccc(CCN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1OC,0,0.17241961,15874 -183664,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1,0,0.090893835,21584 -183668,C=CCc1c(OC)ccc2c1c(S(=O)(=O)c1ccc(C)cc1)cn2COC,0,0.40667126,5386 -183673,CCN(CC(O)c1cccc(O)c1)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.4450308,4537 -183680,OC(CN1CCCC(C(F)(F)F)C1)c1ccccc1,0,0.24730456,11121 -183693,O=C(CNc1cccc(F)c1)N1CCc2ccccc2C1,0,0.19201693,14544 -183694,COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1,0,0.5366968,2910 -183696,CC(NC(=O)CSc1nc2ccccc2n1C)c1ccccc1,0,0.20198834,13853 -183707,Cc1ccc(C(c2cc(Cl)c3cccnc3c2O)N2CCN(C)CC2)cc1,0,0.8221669,302 -183714,O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1cccc(Cl)c1,0,0.14820807,17610 -183739,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O,0,0.092947476,21456 -183743,O=S(=O)(c1ccc(F)cc1)N1CCCNCC1,0,0.14854144,17580 -183749,COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2)cc1,0,0.12788273,19089 -183766,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc(Cl)cc1,0,0.28481358,9302 -183776,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.2314265,12014 -183783,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1F,0,0.08098864,22152 -183785,O=C(COC(=O)c1ccccc1Br)NC1CCCC1,0,0.12338354,19411 -183792,CC(C)(CNC(=O)Cc1ccc(Cl)cc1Cl)N1CCOCC1,0,0.16920252,16087 -183804,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(C)o1,0,0.08674633,21809 -183816,CCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC,0,0.5225058,3111 -183822,COP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1,0,0.7024296,981 -183824,COc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.35957107,6653 -183831,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(N)=O)C1=O,0,0.15374681,17219 -183850,COc1ccccc1N1C(=O)Cc2ccccc2C1=O,0,0.40888262,5325 -183855,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(F)ccc2C)cc1C,0,0.14991362,17490 -183874,COc1ccc(CN(C)C(=O)Cn2ccsc2=N)cc1OC,0,0.15209843,17335 -183876,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)cn1,0,0.4034964,5468 -183899,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)cc1OC,0,0.22536345,12381 -183932,COc1cc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6618142,1338 -183970,COc1ccc(NC(=O)CC2CCCC2)cc1OC,0,0.24598898,11182 -183978,COc1ccccc1C(=O)NC1CCCc2ccccc21,0,0.30419317,8474 -184017,O=C(OCC(=O)N1CCCC1)c1cccc(Br)c1,0,0.13555928,18564 -184022,CCC(C)c1ccccc1N=Cc1ccc2c(c1)OCO2,0,0.4434092,4578 -184067,COC(=O)CCc1c(C)c(C(=O)c2cccc(OC)c2OC)c2ccccn12,0,0.45456955,4312 -184089,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCC(F)(F)F,0,0.11192873,20248 -184108,Cc1ccc(SCC(=O)NNC(=O)c2ccccc2)cc1C,0,0.12833902,19050 -184115,Clc1ccc2sc(C3CCNCC3)nc2c1,0,0.3257314,7689 -184121,OC(CNCc1ccccc1Cl)COc1ccc(F)cc1,0,0.4534063,4338 -184140,Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12,0,0.42178875,5051 -184141,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1O,0,0.16898622,16107 -184148,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1Cl,0,0.25212574,10853 -184153,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)oc4ccccc43)CC2)cc1,0,0.17022803,16018 -184167,CC(NC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(Cl)cc1Cl,0,0.38016245,6089 -184168,CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2c2cccs2)cc1,0,0.20367509,13743 -184172,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCc1ccc(OC(F)F)cc1,0,0.12179266,19536 -184179,COc1cccc(C(=O)NC(=S)N2c3ccccc3CC2C)c1OC,0,0.30058223,8637 -184181,Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.58961236,2147 -184190,O=C(O)c1ccccc1CSc1nc2ccccc2s1,0,0.2409762,11452 -184210,O=C(OCC(=O)N1CCOCC1)c1ccc(F)cc1Cl,0,0.06025841,22984 -184223,Cc1cc(OCCCC(=O)NCCc2ccccn2)ccc1Cl,0,0.12426142,19345 -184226,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(OC(F)F)c1,0,0.4191562,5103 -184235,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc[n+]([O-])c1,0,0.36197045,6583 -184250,Nc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl,0,0.07669263,22367 -184275,CC(NC(=O)[C@H](C)NC(=O)c1ccco1)c1ccc(S(N)(=O)=O)cc1,0,0.15712662,16966 -184280,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CC2(Cl)Cl)cc1,0,0.096012846,21265 -184286,O=C(NCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.19360892,14424 -184316,CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])Cc1ccccc1,0,0.23716195,11674 -184318,COc1ccccc1CNC(=O)N1CCN(c2ccccc2)CC1,0,0.13838947,18383 -184369,O=C1CSC(=S)N1/N=C/c1c(F)cccc1F,0,0.4056224,5404 -184370,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Cl)c1,0,0.12531357,19273 -184375,COc1ccc(Br)cc1CN(C)C(=O)c1cnc(C)cn1,0,0.22113682,12653 -184396,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)cc1S(N)(=O)=O,0,0.13240343,18752 -184405,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1,0,0.71374863,900 -184407,CCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.5938707,2087 -184429,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1SC(F)F,0,0.18032867,15324 -184460,COc1cc(CCC(=O)NNC(=O)c2cccc(Cl)c2)cc(OC)c1OC,0,0.12821913,19058 -184464,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1C,0,0.27133203,9876 -184466,COc1ccc(N2CCN(c3cc(C)nc4ccc(OC)cc34)CC2)cc1,0,0.740938,735 -184480,CC1CCN(C(=O)CCNC(=O)c2ccccc2)CC1,0,0.06774739,22722 -184489,Cc1ccc(Cl)c2sc(NC(=O)C3CC3)nc12,0,0.4770459,3880 -184490,CS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.14544837,17829 -184511,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.18648815,14897 -184528,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1,0,0.20943785,13388 -184531,CC(C)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,0,0.40653244,5388 -184565,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CC2CCCC2)c1,0,0.16914025,16095 -184567,CCOC(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,0,0.14515166,17843 -184570,CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C(CC(C)C)C(=O)O)C(=O)C31,0,0.61405337,1836 -184583,O=C(Nc1nccs1)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.31214908,8175 -184607,O=c1c2ccccc2cnn1Cc1ccc(Cl)c(Cl)c1,0,0.7740843,540 -184611,Cc1cc(OC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c(=O)[nH]1,0,0.34542674,7055 -184620,Cc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1,0,0.45234102,4370 -184623,O=C(NCCc1ccc(Cl)cc1)c1ccc(=O)[nH]c1,0,0.18880743,14745 -184628,C=CCNC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.17652549,15584 -184632,O=C(CCNC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1,0,0.10604876,20644 -184640,CCOC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.15896758,16810 -184662,COc1cccc(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1,0,0.7846821,471 -184670,CCc1ccc(NC2=NCCCS2)cc1,0,0.19956419,14009 -184677,O=c1cc(C(F)(F)F)nc(SCc2cccnc2)[nH]1,0,0.20551303,13635 -184680,COc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F,0,0.42986873,4867 -184684,COC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.6779326,1192 -184694,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C#N)C1,0,0.5914361,2126 -184702,CC1CCN(c2ccc(-c3cccc(NC(=O)C(F)(F)F)c3)nn2)CC1,0,0.3702154,6355 -184723,CCCCC(Br)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.25419232,10755 -184733,O=C(CSc1ccccc1C(=O)O)c1ccccc1,0,0.24366462,11305 -184747,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.15551344,17086 -184752,NC(=O)C1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.042594094,23346 -184754,COc1cc(/C=N/N2C(C)CCCC2C)cc(OC)c1O,0,0.43546635,4743 -184757,COc1ccc(-n2nnc3c(SC(C(C)=O)C(=O)N(C)C)ncnc32)cc1,0,0.2937697,8919 -184761,CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.1403256,18223 -184768,COc1ccc(-n2nc3c(c2NC(=O)CBr)CSC3)cc1,0,0.30958152,8282 -184776,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.13457087,18627 -184777,CCOc1ccc(-c2cccc(NC(=O)COc3ccccc3)c2)nn1,0,0.21621294,12962 -184817,Cc1nc(SCCc2ccccc2)[nH]c(=O)c1C,0,0.27696732,9640 -184825,FC(F)Oc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.66133654,1341 -184835,COc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.15376286,17217 -184858,CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.23366874,11870 -184888,Cc1nn(C)c2ncc(C(=O)c3ccccc3O)cc12,0,0.4341278,4776 -184901,Cc1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.11353769,20138 -184907,CC(C)(C)c1ccc(C(=O)Nc2cccc3ncccc23)cc1,0,0.6417387,1543 -184915,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)sc1Cl,0,0.7224972,851 -184923,COc1ccc(Nc2ncnc3sccc23)cc1,0,0.4910942,3636 -184927,Cc1ccc(C(OCC(O)CN2CCCCC2)c2ccccc2)cc1,0,0.5055312,3371 -184932,CCN1CCN(c2cc(=O)n3ccccc3n2)CC1,0,0.23509397,11792 -184970,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCn2ccc3ccccc32)cc1,0,0.20800573,13472 -184984,COc1ccc(CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c(OC)c1,0,0.25953093,10507 -185001,CC(=O)Nc1c2c(nn1-c1cccc(C)c1)CSC2,0,0.33386606,7412 -185009,O=c1cc(Cl)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.43192104,4823 -185027,NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.18167883,15220 -185029,Nc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1Cl,0,0.17288975,15855 -185040,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2-c2ccccc2)cc1,0,0.44930172,4444 -185041,COc1ccc(C(CNc2ncnc3sccc23)N(C)C)cc1OC,0,0.39826292,5623 -185045,O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1,1,0.59008044,2145 -185050,CC1(c2cccc(Br)c2)NC(=O)NC1=O,0,0.36626717,6473 -185056,OCCOCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.7495052,686 -185090,CS(=O)(=O)N1CCN=C1SCc1ccccc1,0,0.12417501,19357 -185092,Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.24504317,11238 -185097,Cc1cc(N)nc(SCC(=O)N2C(C)CCCC2C)n1,0,0.20513058,13664 -185098,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.13504545,18598 -185103,CCOc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1,0,0.5289393,3010 -185109,CCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.22150491,12632 -185126,CC(CCc1ccccc1)NC(=O)c1cnc(Cl)c(Cl)c1,0,0.29167706,9033 -185128,CCS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.15634313,17033 -185131,O=C(c1ccccc1Cl)N1N=C(c2cccs2)CC1c1cccc(O)c1,0,0.76473504,578 -185159,O=C(CCl)N1c2ccccc2SCC1c1ccccc1,1,0.7942645,427 -185188,CCOC(=O)Nc1ccc2c(CNC(C)c3ccccc3OC)cc(=O)oc2c1,1,0.3922886,5773 -185190,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1Br,0,0.40157393,5514 -185209,Cc1ccc(NC(=O)CCc2ccc(C)o2)c(C)c1,0,0.24872532,11044 -185213,Cc1ccccc1S(=O)(=O)/N=C(/c1ccccc1)N(C)C,0,0.2478241,11095 -185217,CCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.106084585,20640 -185231,CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)sc2c1,0,0.68307936,1143 -185271,Cc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.4192747,5099 -185282,Cc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1,0,0.398522,5616 -185283,C=CCN1C(=O)CSC1=Nc1ccc(NC(C)=O)cc1,0,0.32571772,7690 -185285,O=Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.16253705,16571 -185286,NC(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.258178,10574 -185301,COc1ccc(OC)c(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.11015683,20367 -185320,CCOc1ccc(-c2nnc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)o2)cc1,0,0.59297687,2102 -185332,COc1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc(OC)c1OC,0,0.23875989,11579 -185340,CS(=O)(=O)N1CCN=C1SCc1ccc(Br)cc1,0,0.17633092,15603 -185347,COc1ccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1,0,0.22571209,12360 -185351,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NC(C)C)co2)CC1,0,0.18336096,15099 -185366,CN(C)S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.1311228,18836 -185397,CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2236886,12495 -185401,CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.16521703,16372 -185407,CCCC(CCC)C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.15832977,16861 -185416,CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.057251055,23066 -185420,Cc1ccc(NC(=O)CN(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.056345366,23095 -185421,CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.10282743,20823 -185430,CCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)nc12,0,0.73278445,771 -185437,CC(=O)Nc1ccc(SCC(=O)c2cc(C)ccc2C)cc1,0,0.4318916,4826 -185447,COc1ccc(CNC(=O)C(C)N(C)Cc2cccc(F)c2)cc1,0,0.23379298,11858 -185454,CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.101536654,20906 -185455,CN(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.115223005,20008 -185458,Cc1c(-c2ccccc2)c(=O)oc2ccc(O)cc12,0,0.5676136,2424 -185472,CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccccc1C(F)(F)F,0,0.13584684,18545 -185479,O=C(NNC(=O)C1CCCC1)c1ccc(F)cc1,0,0.04097006,23359 -185480,COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O)c1,0,0.26782772,10051 -185516,c1ccc(CNc2ncnc3sccc23)cc1,0,0.3711708,6325 -185524,COc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.4769064,3887 -185528,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)OCC,0,0.124354064,19339 -185544,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1,0,0.07595819,22395 -185551,CC(CC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1,0,0.141769,18108 -185574,COC(=O)c1ccccc1CC1SC(N)=NC1=O,0,0.18636264,14911 -185585,COCCNc1nc(N2CCCCC2)c2cnn(C)c2n1,0,0.36563313,6494 -185616,[O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1,0,0.40341827,5472 -185628,CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.16007629,16738 -185630,Cn1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.35017806,6923 -185649,Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1C,0,0.577678,2280 -185653,CC(C)Cn1c(-c2cccnc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.1858685,14939 -185657,CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.19471824,14347 -185662,Cc1ccc(C(=O)c2nccn2C)cc1C,0,0.22658946,12306 -185663,COC(=O)c1ccc(OC(=O)c2cccnc2SC)cc1,0,0.2375771,11650 -185678,O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.14241895,18058 -185684,CC(NC(=O)CN1CCOCC1)c1ccc(F)cc1,0,0.1291452,18992 -185700,CC(C)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.33622053,7328 -185707,CCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1OC,0,0.13657987,18504 -185720,CN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O,0,0.2674371,10065 -185728,O=C(CSc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.23303133,11907 -185732,CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.4738003,3949 -185735,Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)n1,0,0.34858102,6975 -185739,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.27641326,9664 -185741,NC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)cs1,0,0.11225404,20228 -185747,CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1,0,0.83886576,242 -185753,CCN(CC)C(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,0,0.21933766,12772 -185757,CC(NC(=O)CNC(=O)C1CCCCC1)c1cccc(Cl)c1,0,0.07807656,22289 -185788,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCCCC1,0,0.2346972,11814 -185794,Cc1cc2c(cc1S(=O)(=O)N1CCCC1)n(C)c(=O)c(=O)n2C,0,0.26593834,10146 -185799,O=C(CNS(=O)(=O)c1cccc(Br)c1)NCCCc1ccccc1,0,0.09987025,21013 -185806,COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.15643327,17024 -185825,CCOc1cccc(/C=N/N2C(C)CCCC2C)c1O,0,0.1972305,14183 -185826,CC(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.17105544,15956 -185829,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.5327698,2954 -185876,CC1CCCC(C)N1/N=C/c1ccc(O)c(O)c1,0,0.15050204,17453 -185882,CCc1ccc(-c2ccc3nnc(SC)n3n2)cc1,0,0.22714216,12275 -185886,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C,0,0.19154611,14587 -185890,Cc1c(Cl)cccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.27926192,9531 -185895,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.1872669,14846 -185905,CCOc1c(C)cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,0,0.27728593,9620 -185928,Cc1nc(C)c(-c2ccc(SCc3ccc([N+](=O)[O-])cc3)nn2)s1,0,0.23130362,12020 -185938,CCOC(=O)C1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1,1,0.32071224,7865 -185961,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1Br,0,0.340596,7203 -185965,CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.4225493,5039 -185971,Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl,0,0.5396631,2857 -185972,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.13039121,18894 -185981,CCOCCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.30518562,8436 -185985,CC1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.052795347,23182 -185988,CC(C)CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.17017338,16026 -185990,CC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.17469135,15718 -186001,COc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.38477495,5966 -186005,N#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.25969225,10494 -186013,CCC(C)NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.048978828,23252 -186066,Cc1ccc2nc(N3CCC(C(=O)NC4CCCCC4)CC3)sc2c1,0,0.30551615,8419 -186068,O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccccc1,0,0.10236555,20850 -186075,O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.23538153,11775 -186088,CCCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.3074236,8350 -186102,CCC(CC)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.15629774,17039 -186111,O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NCC(F)(F)F,0,0.17838393,15452 -186112,COc1ccccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1,1,0.68496054,1128 -186137,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.13905933,18329 -186139,Cc1cc(C)c2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1,0,0.8455842,220 -186141,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.112582564,20206 -186145,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.30466467,8454 -186147,Cc1c(O)ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1O,0,0.539695,2856 -186168,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.19773743,14143 -186173,O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Br)c1,0,0.16161415,16635 -186189,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NCCc1ccccc1,0,0.107816085,20529 -186198,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,0,0.10958908,20404 -186213,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.14692494,17712 -186214,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)cc1,0,0.08042723,22181 -186225,O=C(Nc1ccccc1F)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.12496803,19299 -186233,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.06140921,22949 -186247,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.10084758,20955 -186262,COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.16531977,16358 -186288,CCCC(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.07681551,22357 -186297,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1OC,0,0.0963204,21243 -186304,Cc1cccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1,0,0.15805586,16888 -186316,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)c1,0,0.1384839,18370 -186319,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.10494273,20699 -186323,COCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.09801232,21129 -186327,C=CCN1C(=O)C2C(C(=O)NC3CCCC3)C3(C)C=CC2(O3)C1C(=O)NC1CCCC1,0,0.2028286,13795 -186367,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(OC)cc3)C2)cc1,0,0.15742965,16940 -186374,COc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.16257875,16569 -186388,CC1CCCN(C(=O)CN2C(=O)C(C)Oc3ccccc32)C1,0,0.04761002,23282 -186416,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.3784826,6135 -186438,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1,0,0.14209868,18082 -186448,CC(C)C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.07738659,22329 -186449,CCC(C)(C)NC(=O)C(C(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.082733616,22058 -186459,O=C(CSc1nnc(COc2ccccc2)o1)N1CCCC1,0,0.084787585,21933 -186461,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1,0,0.18324308,15110 -186472,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.09525501,21316 -186480,COc1cccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)c1,0,0.14695801,17708 -186499,O=C(NCCCn1ccnc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.0756171,22413 -186502,CCC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.08658976,21824 -186534,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.13110375,18840 -186539,CC1CC(C)CN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)C1,0,0.16922279,16085 -186542,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,0,0.120137095,19665 -186565,O=C1COc2ccc(S(=O)(=O)N3CCCC3)cc2N1,0,0.17401995,15774 -186570,Cc1cc(C)n(CCNS(=O)(=O)c2ccccc2)n1,0,0.13126433,18825 -186572,Cc1cc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.1506065,17447 -186576,CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.12299494,19443 -186586,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.0502665,23233 -186603,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.077980965,22293 -186606,COc1ccc(N2CC(C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1,0,0.18302263,15127 -186621,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CS(=O)(=O)C2,0,0.27580395,9685 -186636,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1Cl,0,0.08019475,22198 -186644,Cc1ccccc1OCC(=O)NCCCNC(=O)c1cccnc1,0,0.0869174,21801 -186648,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,0,0.14617331,17777 -186659,CCC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.12047139,19643 -186662,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(F)cc2)NC(=O)N1,0,0.2765337,9659 -186675,Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.3413231,7174 -186676,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.07473572,22452 -186679,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2)cc1,0,0.07792798,22297 -186686,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)nc1C,0,0.34933162,6947 -186688,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.15768518,16919 -186701,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)cc1,0,0.18255492,15157 -186708,O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.27553114,9696 -186720,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccc(OC)cc1,0,0.307682,8345 -186722,COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1,0,0.31409082,8104 -186726,Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21,0,0.57038456,2383 -186733,Cc1cc2c(cc1S(=O)(=O)N1CCOCC1)NC(=O)CO2,0,0.31610352,8031 -186748,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.1701932,16022 -186755,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(=O)O)c1OC,0,0.7712424,551 -186764,O=C(O)c1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1,0,0.42178023,5054 -186808,Cc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.12785108,19091 -186816,Cc1cccc(NC(=O)COC(=O)c2ccccn2)c1,0,0.15300673,17269 -186832,Cc1cccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.1916395,14578 -186841,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1C,1,0.11742057,19855 -186844,O=c1c(-c2ccc(Cl)cc2)c[nH]n1-c1ccccc1,0,0.49919033,3488 -186873,COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1,0,0.4470598,4492 -186879,O=C(c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2)nc1,0,0.7202212,860 -186881,CN1CC(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)C1,0,0.37913105,6115 -186904,COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)C(C)C)c1)C(C)C,0,0.19699757,14196 -186906,CCN(CC)CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O,0,0.08752997,21767 -186907,O=C(NCCCNC(=O)c1ccccn1)c1cccc(F)c1,0,0.110177234,20366 -186939,Cc1cccc(-c2noc(C(C)NC(=O)c3ccco3)n2)c1,0,0.27492404,9731 -186943,Cc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.1088776,20444 -186947,COc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.12894143,19006 -186954,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)Nc1ccccc1Cl,0,0.21230507,13214 -186981,O=C(O)c1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.6648405,1301 -186996,O=C(O)c1ccccc1C(=O)Nn1cnnc1,0,0.0724026,22545 -186997,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1,0,0.19542551,14295 -187001,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.4400543,4648 -187006,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3)cc2)cc1OC,0,0.12896045,19002 -187028,COc1ccc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1COc1ccc(F)cc1F,0,0.7803953,504 -187031,O=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.35263237,6863 -187045,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc1OC,0,0.6444996,1522 -187051,O=C1CCCN1Cc1ccccc1,0,0.1387553,18351 -187053,Cc1nnc(N/N=C/c2ccccc2F)n1N,0,0.4785537,3859 -187075,O=C(NC1CCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.069157176,22675 -187085,COc1cc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)cc(OC)c1OC,0,0.39998013,5560 -187088,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(OC)c1O,0,0.7085989,930 -187098,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(OC)ccc4OC)cc3C2=O)cc1,0,0.58520395,2206 -187099,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.28786662,9173 -187127,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1O,0,0.34379005,7103 -187138,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(Cl)cc1Cl,0,0.44341114,4577 -187156,CCN(CC)c1cc(C)c2cc(NC(=O)c3ccccc3F)ccc2n1,0,0.8714384,124 -187160,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1,0,0.28003398,9503 -187169,COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.65755033,1379 -187170,Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)cc1,0,0.1283144,19053 -187173,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c2=O)cc1,0,0.51240474,3279 -187176,CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,0,0.23724502,11670 -187184,COc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.56540155,2457 -187195,CCOc1ccc(C(CC(=O)O)NC(=O)C(CC)c2ccccc2)cc1,0,0.26580992,10153 -187207,CC(=O)Nc1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.41252866,5246 -187212,Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1,0,0.4489417,4452 -187213,CC(C)CCNC(=O)CCc1nnc2n(CCCOC(C)C)c(=O)c3ccccc3n12,0,0.08449641,21951 -187217,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1OC,0,0.20297253,13784 -187228,O=C(Nc1ccc([N+](=O)[O-])cc1)OCCc1ccccn1,0,0.14816546,17617 -187232,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1F,0,0.41275093,5238 -187235,O=C(O)c1cc2c(cn1)[nH]c1ccccc12,0,0.13402335,18663 -187238,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1C,0,0.16551769,16347 -187255,COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1,0,0.23650417,11711 -187271,Cc1nc2ccccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1,1,0.41746962,5142 -187285,Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.59148616,2125 -187286,c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1,0,0.66053563,1347 -187322,COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)no2)cc1,0,0.68801713,1105 -187337,CCOc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.17930965,15392 -187348,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12,0,0.5767522,2291 -187351,O=[N+]([O-])c1cccc(-c2nnc3cccc(Cl)n23)c1,0,0.23594698,11744 -187360,CCOC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.1735891,15808 -187407,CC1C(=O)C(C)C(c2ccccc2F)NC1c1ccccc1F,0,0.1943469,14377 -187415,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O,0,0.5800886,2255 -187422,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(F)cc1,0,0.32047328,7875 -187426,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1F,0,0.33590147,7340 -187437,C/C(=N/NC(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Br)cc1,0,0.18038033,15317 -187451,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(Br)cc1,0,0.1841184,15035 -187458,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.10483417,20705 -187461,COc1ccc(C=O)cc1CSc1ncccc1C(=O)O,0,0.22367698,12496 -187474,CC(C(=O)O)n1c2ccccc2c2cn[nH]c(=O)c21,0,0.12862216,19030 -187477,COC(=O)c1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1,0,0.4199756,5083 -187497,CC(NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1F,0,0.41661888,5157 -187508,Cc1ccc(NC(=O)/C=C2\NC(=O)CS2)cc1,0,0.431226,4845 -187513,COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1,1,0.60047054,1996 -187543,NS(=O)(=O)c1cccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.08965962,21652 -187583,O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1,0,0.77014816,557 -187597,CCOC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.18714681,14855 -187610,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,0,0.63154846,1659 -187621,CCC(C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)cc1,0,0.38086066,6067 -187626,CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O,1,0.33021438,7543 -187627,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.065916404,22799 -187629,NS(=O)(=O)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.31513143,8065 -187640,O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(F)cc1)CC2,0,0.38820502,5885 -187652,COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1,0,0.28952605,9113 -187661,N#Cc1cnc(Oc2ccc(Cl)cc2)nc1N,0,0.5525699,2647 -187664,Cc1cccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2C)c1,0,0.17721073,15530 -187704,CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O,0,0.10441236,20728 -187706,CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(Br)o2)cc1OC,0,0.17659299,15575 -187712,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.16977407,16054 -187718,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)cc1,0,0.19361271,14423 -187749,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.30799216,8330 -187756,COC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.2088276,13420 -187760,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,0,0.20926297,13398 -187767,CC(C)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,0,0.39858004,5612 -187770,COc1ccc(C(=O)CSc2cc(C)[nH]c(=O)n2)cc1,0,0.25396243,10761 -187784,CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)C2,0,0.21362287,13126 -187786,NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.15755817,16933 -187808,COC(=O)Cc1csc(NCc2ccccc2)n1,0,0.19707014,14192 -187810,CNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.22546485,12376 -187813,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(F)cc1,0,0.23130831,12019 -187819,Oc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1O,0,0.49325997,3599 -187821,COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC(C)=O)cc34)oc12,0,0.59594756,2049 -187835,CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.113973916,20108 -187838,Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.522877,3105 -187840,NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.30112985,8617 -187846,Clc1cnc(Nc2cccnc2)c(Cl)c1,0,0.4036105,5465 -187856,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O,0,0.9195434,34 -187869,COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.324243,7743 -187873,N#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.13821386,18391 -187919,CCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.34088677,7190 -187963,O=C(O)c1cc(N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)ccc1Cl,0,0.50521696,3375 -187964,Cc1ccc(C)c(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c1,0,0.46826354,4051 -187988,COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(N)=O)nc3c2)cc1,0,0.22168058,12620 -187998,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.21881744,12801 -188000,O=C(COC(=O)c1cc(Cl)ccc1O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.1597429,16761 -188004,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1C,0,0.23501746,11796 -188005,Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]c1=O,0,0.7527866,664 -188016,Cc1c(NS(=O)(=O)c2cc(C(=O)NCCN(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1168646,19893 -188029,Cc1ccc2c(COC(=O)c3ccccc3OC(F)F)cc(=O)oc2c1,0,0.36829472,6412 -188038,Cc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1,0,0.68631965,1116 -188054,O=C(O)CNC(=O)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NCC(=O)O)cc3)c(F)c2F)cc1,0,0.41312003,5232 -188070,Cc1ccc2c(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)oc2c1C,0,0.20356598,13749 -188073,CCOc1ccc2ccccc2c1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.3352932,7367 -188074,CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.31463706,8084 -188094,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)ccc21,0,0.17223373,15886 -188100,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccccc2Br)cc1,0,0.11276473,20195 -188102,COc1ccc(CCN2C(=O)c3ccccc3NC2c2cc(Cl)c(O)c(OC)c2)cc1,1,0.76057595,606 -188125,Cc1ccc(OCCNCC(O)COc2ccccc2)cc1,0,0.39249706,5772 -188127,Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1,0,0.23084545,12050 -188129,Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1,0,0.096356906,21238 -188132,COc1ccccc1CNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.15208301,17338 -188147,Cc1ccc(C)c(C2C(=O)c3ccccc3C2=O)c1,0,0.64591235,1511 -188156,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2CCOC,0,0.37562656,6202 -188167,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.1482888,17598 -188182,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.18152002,15231 -188198,COC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,0,0.610989,1866 -188209,Cc1ccccc1C(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.09406023,21400 -188212,NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.6971393,1017 -188237,CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1,0,0.63499653,1617 -188243,COc1ccc(CNC(=O)CC(NC(N)=O)c2ccccc2Cl)cc1OC,0,0.14357477,17968 -188250,CC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.14396296,17937 -188251,Cc1cc(=O)oc2cc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc12,0,0.26022533,10466 -188252,CC(NCCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1ccc(F)cc1,0,0.20354506,13751 -188260,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F,0,0.15447748,17156 -188268,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.21558209,13005 -188285,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2[nH]c(=O)[nH]c2c1,0,0.3153881,8060 -188333,CCC(=O)NNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.42468172,4989 -188343,CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.24207948,11383 -188369,COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1S(N)(=O)=O,0,0.33808818,7269 -188374,N#Cc1cc2ccccc2n2nnnc12,0,0.4192241,5100 -188396,Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.4250386,4979 -188399,Cc1c(Cl)cccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.45781314,4250 -188450,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,0,0.12648557,19188 -188459,Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1C,0,0.1707933,15976 -188471,CC(C)c1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.17611118,15619 -188487,Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.7233347,846 -188497,COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1,0,0.09112453,21560 -188500,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c(C)c1,0,0.09369517,21417 -188503,COc1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.44842446,4465 -188507,CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1388075,18347 -188514,O=C(CS(=O)CC(=O)Nc1cnc2ccccc2c1)Nc1ccc(Cl)cc1,0,0.41049474,5293 -188515,CCc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.13651918,18508 -188523,Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.40424874,5451 -188546,COc1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccc(OC)cc3)C2)cc1,0,0.14894883,17547 -188558,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.12020714,19661 -188610,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,0,0.16637689,16286 -188650,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)c1,0,0.34130135,7175 -188652,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1,0,0.17989612,15352 -188661,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.2378923,11629 -188680,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.14083281,18180 -188697,C=CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC=C,0,0.5730614,2344 -188707,CCN1C(=NCc2ccc(OC)cc2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.45416462,4320 -188709,CCN1C(=NCC(C)C)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.23435757,11830 -188711,CCN1C(=NCCOC)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.15334807,17248 -188715,CCN1C(=NCC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCC(C)C)[C@H]1C,0,0.21972547,12741 -188723,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2ccccc2)N[C@H]1c1cccc(F)c1,0,0.6989501,1005 -188729,COCCN=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.54275405,2807 -188769,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.08277178,22051 -188770,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.04498885,23324 -188799,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1cccc(F)c1,0,0.18380111,15063 -188802,CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc(Br)cc4)C[C@@H]1[C@H]32,0,0.31470975,8083 -188816,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc(Cl)c2)=NO1,0,0.8819902,102 -188822,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccccc2)c1,0,0.3227845,7800 -188849,CCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12,0,0.1771611,15536 -188859,C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1,0,0.19791989,14129 -188867,CCCCN1C[C@H](C)[C@@H](CC(=O)NCc2ccccc2)C1=O,0,0.10874133,20456 -188873,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,0,0.1710437,15958 -188882,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(C(F)(F)F)c1,0,0.18353887,15080 -188885,O=C1CCN(CCc2ccccc2)CCN1CCO,0,0.1459679,17791 -188930,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1-c1ccccc1,0,0.43489605,4759 -188963,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.2429267,11339 -188968,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.34741744,7007 -188972,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3OC)ccc21,0,0.16531591,16359 -188973,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.04938162,23249 -188984,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(OC)c1,0,0.31648403,8019 -189005,COc1cc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)cc(OC)c1,0,0.16871348,16127 -189046,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1,0,0.15652886,17012 -189053,COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.1413294,18146 -189057,O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1,0,0.24461019,11259 -189064,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21,0,0.25140992,10894 -189081,O=c1nc2ccc(Cl)cn2c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.3365597,7311 -189091,O=C(Nc1ccc(Br)cc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.48234475,3787 -189111,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1OC,0,0.2872275,9198 -189129,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.15691158,16979 -189149,CCc1cccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1,0,0.41167057,5271 -189151,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.113771975,20118 -189169,CC1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.059821617,23001 -189178,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1,0,0.15414867,17188 -189217,CCc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1,0,0.17206939,15894 -189232,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.14489011,17863 -189234,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c(C)c1,0,0.26801285,10038 -189256,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCCC3)ccc21,0,0.09094519,21580 -189264,COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.3033015,8511 -189268,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.08456312,21944 -189269,COC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16738397,16217 -189271,CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.3665955,6458 -189272,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc21,0,0.091088556,21564 -189298,COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.1482558,17605 -189306,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29034597,9088 -189317,CCC1CCCCN1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.08790318,21743 -189361,COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.17774007,15497 -189362,O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(Cl)cc1,0,0.20926315,13397 -189363,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.13846311,18372 -189396,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1,0,0.37793073,6153 -189403,COc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC,0,0.108755566,20454 -189404,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.36528742,6505 -189413,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.18347035,15085 -189416,O=S(=O)(/N=C(/NC(=S)Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1,0,0.5735103,2336 -189433,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.07728111,22335 -189447,CCOC(=O)N1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.09106661,21568 -189463,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCC1,0,0.19621445,14246 -189486,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(Br)c1,0,0.6171935,1805 -189503,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.2839591,9333 -189524,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1,0,0.32913423,7575 -189552,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.115598865,19980 -189582,O=C(COc1ccccc1)N1CCN(C(=O)COc2ccccc2)CC1,0,0.12883638,19013 -189595,O=C(N/N=C/c1ccccn1)c1cc(C2CC2)nc2ccccc12,0,0.6199107,1775 -189603,CCc1c(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)nnn1-c1nonc1N,0,0.7036075,966 -189606,O=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1N1CCOCC1,0,0.42164978,5060 -189611,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.48355764,3763 -189616,Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c3nonc23)ccc1[N+](=O)[O-],0,0.38954106,5839 -189617,Cc1cc(OC(C)C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.18454158,15007 -189640,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.12733676,19125 -189658,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.0854477,21888 -189660,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2C(C)CCCC2C)C(=O)CO3)CC1,0,0.04406667,23334 -189668,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCOC(C)C)C(=O)CO3)CC1,0,0.04716744,23291 -189669,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCC(C)C2)C(=O)CO3)CC1,0,0.045657124,23314 -189682,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCN(C)CC2)c(C)o1,0,0.092210285,21496 -189685,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)c1,0,0.16525441,16367 -189703,O=C(NCCC1=CCCCC1)c1c(O)nc2ccccn2c1=O,0,0.19744475,14171 -189717,CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3=O)C1,1,0.25172383,10876 -189722,CCC1CCCCN1CCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,0,0.22052586,12684 -189739,Cc1ccn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)nc2c1,0,0.15475978,17136 -189740,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)c1ccccc1,0,0.27804857,9589 -189750,CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)CC1,0,0.04776915,23279 -189770,CC(C)c1onc(C(=O)N2CCC3(CC2)OCCO3)c1[N+](=O)[O-],0,0.12069842,19628 -189793,CCOC(=O)C1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.089234725,21675 -189799,O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCC2,0,0.5729768,2349 -189801,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)c1,0,0.188447,14773 -189811,Cc1cc(C)cc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.13453849,18633 -189819,CCOC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.077743724,22309 -189825,Cc1cccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.13925861,18312 -189826,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Nc1ccc(F)cc1,0,0.12241428,19491 -189828,O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.26499003,10200 -189831,CCc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.14985415,17495 -189845,Cc1cc(C)cc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.25348434,10782 -189862,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.097397506,21172 -189872,COc1cccc(CNC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.08665648,21822 -189879,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc21,0,0.094409704,21372 -189885,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccccc2F)C1,1,0.6006173,1993 -189906,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCCC(C)C3)n2n1,0,0.06460525,22846 -189912,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,0,0.3550608,6791 -189914,CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.16739962,16213 -189952,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.09101809,21576 -189957,CCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,0,0.31743464,7981 -189979,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.12422841,19350 -189980,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1OC,0,0.2762221,9674 -189986,COc1cccc2cc(C(=O)Nc3ccccc3Cl)/c(=N/NS(=O)(=O)c3ccccc3)oc12,0,0.69770104,1015 -189989,COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)cc1,0,0.22287561,12540 -190002,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.06655058,22770 -190019,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1,0,0.08691755,21800 -190033,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1,0,0.16501726,16395 -190035,CC1CCCN(CCCN2C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)C1,0,0.32335487,7774 -190037,CCCCN(C)CCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.2721128,9846 -190054,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3ccc(Br)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.23001468,12103 -190055,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.21951494,12756 -190090,Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C,0,0.16943364,16070 -190095,COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.31636822,8023 -190101,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1F,0,0.0958592,21280 -190109,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCC(=O)NCC2CCCO2)cc1,0,0.28415975,9323 -190134,Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.2917353,9030 -190146,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1OC,0,0.16460504,16419 -190154,COc1ccc(CNC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.118669525,19768 -190168,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.10246931,20845 -190173,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(OC)cc1,0,0.07475093,22451 -190186,COc1ccccc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.10813266,20504 -190192,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCCCC3)c(=O)c2c1C,0,0.10393817,20762 -190226,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1OC,0,0.4241648,4994 -190230,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)CC1,0,0.067114584,22749 -190240,CC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O,0,0.23211937,11965 -190243,CCn1cc(C(=O)OCC(=O)Nc2cccc(C)c2)c(=O)c2ccc(C)nc21,0,0.1424548,18055 -190277,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCC(C)C2C)c1,0,0.36584857,6485 -190279,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.1930208,14466 -190292,Cc1ccc(O)c(NC(=O)c2cc(-c3ccco3)on2)c1,0,0.47322577,3960 -190310,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1F,0,0.14438066,17897 -190317,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.1361719,18521 -190347,O=C(c1cc(-c2ccccc2O)on1)N1CCCCCC1,0,0.3131964,8130 -190348,CCCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1,0,0.3731491,6278 -190353,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.5127581,3271 -190355,CC1CCCC(C)N1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.38889128,5858 -190375,Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)c1,0,0.21791916,12850 -190379,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(Br)c1,0,0.15560846,17081 -190401,CSc1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.46469072,4129 -190405,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCC1,0,0.36262473,6558 -190424,O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.24853544,11060 -190437,COc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1,0,0.0878011,21749 -190450,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1cccc(F)c1,0,0.5771014,2287 -190452,O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])o1,1,0.82933134,277 -190459,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1-c1ccccc1,0,0.33778766,7281 -190469,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c1CN1CCOCC1,0,0.30124122,8612 -190472,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccco2)c1-c1ccccc1,0,0.3304726,7538 -190473,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.3665075,6461 -190489,COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1,0,0.6834701,1138 -190493,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(=O)c2ccccc2[O-])cc1,0,0.5243856,3082 -190496,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2ccccc2c1,0,0.60415137,1947 -190497,CCOC(=O)N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.32934275,7566 -190524,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2695404,9957 -190531,Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1[N+](=O)[O-],0,0.0902511,21625 -190541,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C,0,0.16241002,16576 -190545,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C,0,0.15348476,17239 -190556,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.11942658,19717 -190577,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)ccc1OC(=O)c1ccco1,0,0.62461126,1731 -190580,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1,0,0.12684175,19159 -190585,CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.07063235,22620 -190587,CC(=O)N1c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2CC1C,0,0.23186396,11985 -190601,COc1ccccc1-c1cc(C(=O)Nc2cccnc2Cl)no1,0,0.502194,3435 -190612,CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.4460528,4517 -190618,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.06498422,22830 -190635,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.35324192,6846 -190645,O=C(COc1nsnc1N1CCOCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.10171385,20895 -190648,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Br)c1,0,0.26420286,10240 -190661,COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.68107915,1160 -190664,CC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1,1,0.2711862,9884 -190668,COc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,0,0.18784894,14808 -190674,CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1,0,0.7010539,991 -190680,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1,0,0.5027042,3421 -190682,CCc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1,0,0.3385616,7257 -190683,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.20561092,13627 -190685,O=C(CSc1nnc(-c2ccccc2F)o1)NC1CCCCC1,0,0.1147885,20033 -190686,COc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OC,0,0.10732938,20565 -190704,CN(C)Cc1c(C(=O)N/N=C/CCc2ccccc2)nnn1-c1nonc1N,0,0.30182698,8590 -190709,CCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.7966455,417 -190733,O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.58752066,2181 -190747,CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N,0,0.57135457,2365 -190752,Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1,0,0.7009816,992 -190762,CNc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.56285894,2495 -190770,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.2080212,13470 -190795,Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3cccc(Cl)c3)cc21,0,0.28583828,9254 -190824,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.22275686,12548 -190825,O=C(Cn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,0,0.084981784,21918 -190829,CN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2cccc(F)c2)C1=S,0,0.09250504,21478 -190830,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CN1CCCC1,0,0.2721368,9842 -190831,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br,0,0.5308085,2984 -190845,CCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.21882276,12797 -190846,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.1565017,17014 -190875,O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1,0,0.605454,1929 -190878,O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1,1,0.9056249,53 -190891,CCC(C)c1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.07343192,22509 -190908,CN1CCC(N(C)C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.2097716,13373 -190911,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.36889282,6392 -190929,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCCc1ccccc1,0,0.11891769,19754 -190931,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(F)cc1F,0,0.13086152,18853 -190940,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc(OC)c1OC,0,0.10797355,20512 -190962,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N=C(CC)c2cc(C)ccc2S3)CC1,0,0.3902806,5819 -190971,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4Cl)CC3)nc21,0,0.22888905,12163 -190980,CCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1,1,0.849097,211 -190983,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.48294201,3774 -190985,Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.71052575,924 -190990,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Br)c1CN1CCCC1,0,0.34214488,7146 -190994,Cc1ccccc1OCCNC(=O)c1ccco1,0,0.19339158,14443 -191043,COc1cc(C(C)=O)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.30476457,8450 -191057,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C,0,0.13993804,18258 -191067,CCOc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1,0,0.588864,2156 -191081,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.07975268,22218 -191088,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.055385966,23115 -191095,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,0,0.58399105,2216 -191099,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1,0,0.2786275,9561 -191151,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,0,0.62906754,1680 -191158,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.14340036,17984 -191195,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.106270835,20631 -191201,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(OC)c2)CC1,0,0.4921598,3622 -191209,Cc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3n[nH]c(C)c3c2=N)cc1Cl,1,0.64959836,1464 -191210,Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.5349032,2937 -191212,COc1ccc(-n2cnc3cc(C(=O)NCC4CCCO4)ccc32)cc1,0,0.25044638,10954 -191215,O=C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1,0,0.18297279,15131 -191220,COc1ccc(CCNS(=O)(=O)c2cn(C)nc2C)cc1,0,0.15347739,17240 -191224,Cc1cc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)ccc1Cl,0,0.11408232,20100 -191226,COc1ccc(-n2nc(C(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.15479992,17131 -191249,Cc1ccc(C)c(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.23617253,11728 -191257,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)CC1,0,0.11285034,20190 -191270,COc1ccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.35955167,6654 -191272,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)c(=O)c2cc1OCC,0,0.47118345,3995 -191282,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O,0,0.19862485,14085 -191290,Cc1cc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3n[nH]c(C)c3c2=N)ccc1Cl,1,0.68132573,1157 -191302,Cc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.2885087,9144 -191304,COc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccc(OC)cc3)CCCCC2)cc1,0,0.3084219,8324 -191305,Cc1nn(Cc2noc(C(=O)NCc3ccccn3)n2)c(C)c1Br,0,0.17744362,15517 -191307,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCCCC1,0,0.13812914,18397 -191310,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.15739717,16944 -191318,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.138627,18362 -191333,O=C(NC(=S)NCc1ccco1)c1ccccc1[N+](=O)[O-],0,0.21977234,12736 -191357,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1ccc(Br)cc1,0,0.5819487,2235 -191367,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.2242396,12456 -191369,CCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.11841237,19785 -191404,O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.18091233,15282 -191414,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC1CCC(C)CC1)OCC(=O)N2,0,0.07044598,22626 -191423,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cc(Br)cnc3N)CC2)cc1,0,0.22406255,12468 -191427,O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.14791268,17640 -191433,O=C(NC1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.20832752,13448 -191435,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1,0,0.12923728,18983 -191436,CC1CC(C)CN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1,0,0.2154929,13009 -191452,O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.66997665,1258 -191456,COc1ccc(OC(C)C(=O)NC2CCCCCCC2)cc1,0,0.20158058,13884 -191478,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCC4=CCCCC4)nc(C)c3c2C)cc1,0,0.11469695,20038 -191486,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1COc2ccccc2O1,0,0.33620968,7329 -191489,COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.16127722,16655 -191490,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.33138663,7508 -191500,COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.1178247,19823 -191522,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2F)CC1,0,0.2134585,13146 -191533,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1,0,0.106815845,20595 -191535,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C)CC4)nc(C)c3c2C)cc1,0,0.08065864,22166 -191556,COc1ccc(CN2CC(C(=O)NCCCN3CCCCC3)CC2=O)cc1,0,0.09235034,21487 -191557,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCCC2)C1,0,0.12076327,19622 -191560,CCOc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OCC,0,0.19409862,14394 -191579,COc1ccc(OC)c(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1,0,0.5252623,3067 -191583,O=C(CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccccc1F,0,0.103712216,20769 -191584,Cc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.5402645,2845 -191585,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)o1,0,0.24535698,11219 -191594,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)CC1,0,0.08146392,22131 -191612,Cc1cc(C)cc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.16266851,16563 -191621,Cc1ccccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.13897552,18337 -191629,Cc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,0,0.14038648,18216 -191659,O=C(NC(=O)N1CCCCC1)c1ccc(Cl)cc1,0,0.22952399,12125 -191661,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.20359142,13748 -191669,Cc1nn(C(C)C(=O)NCCC2=CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.078698024,22262 -191700,O=C(NC1CC1)c1ccc(CSCc2ccccc2Cl)o1,0,0.23923449,11547 -191712,COc1cccc(CNC(=O)CNC(=O)c2cccs2)c1,0,0.1345877,18626 -191721,Cc1nn(CCCC(=O)NCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.11085936,20332 -191746,CCOc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.12706628,19144 -191754,COc1ccc(CN2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.11647549,19924 -191774,Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1,0,0.10076309,20960 -191784,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1OC,0,0.14694047,17709 -191785,COc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.1727419,15858 -191793,Cc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.1526009,17296 -191800,CCCCN(CCCC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.064011075,22874 -191804,CCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1,0,0.14338557,17985 -191813,CC1CCCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.049596936,23245 -191814,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1,0,0.11487193,20027 -191817,O=C(NC1CCCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.110887416,20330 -191818,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.05430238,23150 -191826,Cc1cc(C)n2nc(SCC(=O)NC3CCCCC3C)nc2n1,0,0.08995063,21638 -191828,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccccc4C)cc3c2=O)CC1,0,0.13256608,18741 -191840,CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O,0,0.10529835,20683 -191842,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.5891095,2153 -191887,O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13541847,18579 -191888,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.123177566,19428 -191899,CCc1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.15904975,16805 -191902,CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O,0,0.10461465,20714 -191913,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1F,0,0.15157332,17366 -191927,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CCCC3)CC2)cc1,0,0.16450445,16429 -191946,COc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1Cl,0,0.1820521,15198 -191954,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N(CCO)Cc1ccccc1,0,0.19324283,14451 -191956,Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2C)c1,0,0.32678467,7653 -191966,CCCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.20174763,13870 -191984,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c(C)c1,0,0.3000967,8658 -191992,CC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)C1,1,0.35464835,6804 -192025,CC(C)(CC(=O)OCC(=O)Nc1ccccc1F)CC1=NS(=O)(=O)c2ccccc2N1,0,0.15345964,17241 -192040,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1,1,0.5906339,2138 -192064,Cc1cccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)c1C,0,0.24219774,11379 -192078,O=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCCc1ccccc1,0,0.17805323,15473 -192082,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)cc1,0,0.3051919,8435 -192085,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1,0,0.23175472,11993 -192106,Cc1cccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CS(=O)(=O)C3)c1C,0,0.26706555,10084 -192113,COc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1,1,0.8950327,73 -192129,O=C(N/C(=C/c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccco1,0,0.1711707,15947 -192136,Cc1nc(-c2cccc(NC(=O)c3ccco3)c2)cs1,0,0.26423922,10237 -192151,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1C,0,0.19445397,14363 -192159,COc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1,0,0.12094776,19605 -192164,COc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c1,0,0.18941592,14697 -192175,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.07412993,22480 -192179,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc([N+](=O)[O-])c1)c1ccco1,0,0.20776683,13490 -192181,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1OC,0,0.14153196,18127 -192192,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1Cl,0,0.10943994,20410 -192211,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(Cl)c1,0,0.17022698,16019 -192214,CC(C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19572717,14275 -192217,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,0,0.8948024,74 -192220,CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.6111076,1865 -192225,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccnc2)c1,0,0.25180107,10872 -192230,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1,0,0.089839704,21641 -192244,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC(C(F)(F)F)C1,0,0.07416815,22478 -192246,Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.12435787,19338 -192257,O=C(NN1CC(C(=O)OCc2ccc(Cl)cc2Cl)CC1=O)c1ccccc1,0,0.122007884,19527 -192258,COc1cc(OC)cc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1,0,0.14827076,17600 -192286,O=S(=O)(NCc1nc(-c2ccccc2)no1)c1ccc(F)cc1,0,0.20906822,13409 -192299,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C)cc1,0,0.3026475,8549 -192303,COc1ccc(Cl)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.6791681,1182 -192309,CC(C)NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.048153706,23272 -192310,CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3118934,8187 -192322,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nccs2)n1,0,0.3178515,7967 -192332,Cc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1,0,0.26845124,10010 -192346,Cc1cccc(/C(N)=N/OC(=O)c2ccncc2)c1,0,0.19445391,14364 -192348,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1,0,0.12642327,19191 -192358,O=C(c1ccc2nccnc2c1)N1CCN(c2ccccc2)CC1,0,0.21963425,12750 -192366,Cc1ccccc1C(=O)NN1CC(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O,0,0.17677297,15566 -192369,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.1390241,18333 -192373,O=Cc1ccc(C(=O)O)cc1,0,0.22100307,12657 -192386,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.1293302,18974 -192387,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.095983975,21269 -192390,CCN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.18716769,14852 -192392,O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.093554,21427 -192414,CCC(O)C(C)(C)C,0,0.17958972,15378 -192421,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.28558874,9268 -192436,Cc1cccnc1,0,0.22279829,12542 -192447,Cc1cccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)c1,0,0.4622607,4165 -192456,C[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.4351736,4748 -192471,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.15162472,17363 -192485,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.18556727,14952 -192490,Cc1cccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)c1,0,0.29665664,8797 -192495,CC(C)C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.12058806,19637 -192499,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.17577097,15644 -192514,Cn1nccc1C(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.15044388,17457 -192520,COc1ccc(Cc2nc3ccc(C(=O)N4CCCCC4CCO)cc3o2)cc1,0,0.42502803,4980 -192535,COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1,0,0.24676728,11143 -192540,O=C(NCc1cccc(OC(F)(F)F)c1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.23378842,11860 -192550,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1,0,0.12059025,19636 -192561,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2cccc(N(C)C)c2)C1,0,0.07049794,22625 -192574,Cc1ccc(NC2CCCN(C(=O)c3ccoc3)C2)cc1C,0,0.17082484,15974 -192585,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.07585589,22400 -192587,O=C(Cn1cccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.099007286,21062 -192602,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCC1,0,0.078762874,22256 -192613,CCOc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1CO,0,0.18718933,14849 -192619,CC(C)n1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,0,0.10026798,20989 -192621,COc1ccc(NC2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1,0,0.22789022,12230 -192641,O=C(NC1CC1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.09843172,21091 -192652,COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1,0,0.059793003,23003 -192665,Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.3398553,7220 -192667,Cc1ccc(OC(C)C(=O)Nc2cc(C)on2)cc1,0,0.15734293,16951 -192677,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CC1,0,0.21454842,13070 -192688,O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccc(Cl)cc1,0,0.1120261,20243 -192699,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n(C)n1,0,0.12265461,19478 -192701,Cc1cccc(-n2ncc3c2CCCC3NC(=O)Cn2cccn2)c1C,0,0.21352904,13138 -192705,CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.0632191,22897 -192725,O=C(c1ccco1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.15223762,17325 -192726,Cc1ccc2c(C)c(C(=O)N(C)Cc3nccn3C)oc2c1C,0,0.51272273,3272 -192730,CC(C)(C)C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.11642829,19927 -192743,CCCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)cn1,0,0.6463064,1507 -192751,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1,0,0.18747905,14833 -192752,COc1ccc(Cc2nc3ccc(C(=O)NCc4ncc(C)[nH]4)cc3o2)cc1OC,0,0.32673395,7654 -192756,Cn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.119413294,19719 -192760,COc1ccc(CCN2CC(C(=O)N3CCN(C(C)=O)CC3)CCC2=O)cc1,0,0.05689181,23082 -192785,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2F)CC1,0,0.13065249,18875 -192792,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cnn(C(C)C)c4)C3)ccc2c1,0,0.28972116,9110 -192805,CSCC(C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.092107594,21503 -192814,CCN(Cc1cnn(C)c1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1,0,0.61095685,1867 -192820,O=C(NCCCn1cccn1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.13409321,18658 -192821,Cc1noc(C)c1CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.22496048,12412 -192823,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c(C)n1,0,0.6016603,1983 -192854,Cc1cccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1,0,0.113334864,20150 -192881,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.13718341,18462 -192887,COc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.22935893,12134 -192896,Cc1c(C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C,0,0.43747786,4702 -192907,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.11981409,19685 -192912,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccccc4)C(=O)N23)c1,0,0.19422202,14384 -192923,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCc1cccs1,0,0.14460781,17877 -192927,CCCN1CCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.19600938,14256 -192928,CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3c(OC)cccc3n12,0,0.26276523,10313 -192967,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCC1=NNC(=O)CC1,0,0.15312919,17258 -192970,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.10674968,20599 -192971,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.060943693,22962 -192974,COc1ccc(CCN2CC(C(=O)NCCCn3nc(C)cc3C)CCC2=O)cc1,0,0.09729131,21177 -192980,CCN(CC)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.11382918,20115 -192991,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1,0,0.3740828,6255 -193002,CC(=O)NCC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.07838821,22277 -193010,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)Cc2c(C)noc2C)cc1,0,0.2809935,9454 -193029,CCn1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cn1,0,0.2986907,8718 -193043,CCCCc1nc2cc(C(=O)N(C)C3CCOCC3)ccc2o1,0,0.12507397,19292 -193045,COc1ccc(OCc2cc(C(=O)NC(C)c3csc(C)n3)no2)c(Cl)c1,0,0.3625884,6560 -193049,COc1cc(C(=O)N2CCSCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.106324196,20627 -193079,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c(Cl)c1OC,0,0.19755033,14155 -193085,COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccco3)C2)cc1,0,0.6122464,1854 -193091,CCCCc1nc2cc(C(=O)N3CCCCC3C(=O)OC)ccc2o1,0,0.1050518,20695 -193095,O=C(NCc1cc(F)cc(C(F)(F)F)c1)C1CCC(=O)N(C2CCCC2)C1,0,0.16176753,16621 -193099,CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1,0,0.3111526,8227 -193109,COC(=O)c1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)nc1,1,0.30546895,8423 -193131,O=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.08778359,21751 -193138,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.15265839,17291 -193141,O=C(NC(=S)NCc1ccccc1)c1cccs1,0,0.26799724,10040 -193159,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1,0,0.111965545,20246 -193160,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1,0,0.23736706,11667 -193170,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.12288402,19453 -193171,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1,0,0.17433971,15749 -193173,Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2ccc[n+]([O-])c2)c1C,0,0.37819424,6145 -193176,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1,0,0.12054745,19641 -193181,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCC2)no1,0,0.49529082,3566 -193188,COc1ccc(N2CCN(C3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1,0,0.08634142,21835 -193190,COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.06149537,22946 -193193,CN(C)C1CCN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)C1,0,0.063443765,22884 -193249,CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)no1,0,0.2511713,10913 -193271,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1,0,0.082034834,22105 -193298,COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1O,0,0.2742471,9761 -193306,Cc1nn(C)c(C)c1C(C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.277799,9596 -193311,Cc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)o1,0,0.6357675,1605 -193312,CC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.20003487,13977 -193315,COc1ccc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c(O)c1,0,0.24078816,11461 -193323,COc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1,0,0.12359578,19397 -193337,O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2nccs2)CC1,0,0.20702703,13536 -193338,CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c(C)n1,0,0.13468844,18623 -193354,O=C(c1ccc2[nH]ccc2c1)N1CCCC(Nc2ccccc2)C1,0,0.28540292,9275 -193370,O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCC(O)CC1,0,0.26290134,10305 -193375,Cc1n[nH]c(C)c1CCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.11426275,20083 -193376,O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1,0,0.17831771,15457 -193392,CCc1csc(CCNC(=O)C2CCC(=O)N(CCOC)C2)n1,0,0.056244433,23097 -193395,CCN(CC)C1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)C1,0,0.3791345,6114 -193421,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CC2CCCCO2)no1,0,0.4415891,4612 -193448,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(C)cc3)nc2s1,0,0.26083216,10431 -193466,CCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.24787156,11090 -193477,CCc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.18231346,15177 -193487,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1C,0,0.31919724,7921 -193505,Cc1cccc(CNS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.13002495,18919 -193546,Cc1cccc(C)c1NS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.22462963,12428 -193550,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccccc2OC)CC1,0,0.27070123,9905 -193564,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c[nH]1,0,0.17222133,15887 -193577,CCn1c(=O)c(CCC(=O)NCC2CCCO2)c(C)c2c(C)nn(-c3ccc(C)cc3)c21,0,0.11361944,20133 -193590,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2)c1C(=O)N1CCCCC1,0,0.13671304,18493 -193593,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.15304743,17262 -193595,COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc(OC)c1OC,0,0.33314252,7442 -193602,CCOc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.23437046,11828 -193611,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)N2CCCCC2)c(C)n1C,0,0.12554075,19257 -193614,COCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.15866461,16830 -193617,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1,0,0.28799245,9170 -193626,COC(=O)c1cc(S(=O)(=O)NCCN2CCOCC2)cn1C,0,0.113245904,20158 -193640,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)cn1C,0,0.31799942,7960 -193644,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1,0,0.44347265,4575 -193648,Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1,1,0.74721986,698 -193650,Cc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F,0,0.52039385,3151 -193654,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1,0,0.34228525,7141 -193659,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(C)n1C,0,0.21037495,13342 -193667,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCC(C)CC2)c(C)n1C,0,0.07798124,22292 -193674,Cc1cc(C)c(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c(C)c1,0,0.19222912,14524 -193680,COc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1,0,0.113704234,20124 -193681,O=C(CCn1cccn1)Nc1ccc2c(c1)OCCO2,0,0.14628541,17763 -193703,COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1,0,0.39376783,5737 -193726,CCCCc1nnc(NC(=O)CSCc2cc(=O)n3ccsc3n2)s1,0,0.13201328,18781 -193732,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.17037717,16005 -193733,Cc1ccn(CCC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.14655347,17740 -193738,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2C)c1C(=O)N1CCCC1,0,0.14899056,17543 -193745,Cc1cccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.19904663,14051 -193749,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)cc1,0,0.1708519,15972 -193751,Cc1[nH]c(C)c(S(=O)(=O)N2CCc3ccccc32)c1C(=O)N1CCCCC1,0,0.29267654,8969 -193789,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1F)C2,0,0.3556356,6773 -193797,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.1823735,15173 -193801,COc1cccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)c1,0,0.046636526,23301 -193810,CN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.07193755,22566 -193825,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.21146771,13271 -193828,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.06189178,22933 -193834,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(OC(C)C)cc2)c1C(=O)N1CCCC1,0,0.25748602,10615 -193842,CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14222251,18073 -193867,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1,0,0.22267285,12554 -193875,O=C(Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1)NCc1ccco1,0,0.09087623,21585 -193908,COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCc1ccco1,0,0.317652,7970 -193910,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.3930164,5758 -193926,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21,0,0.5849496,2210 -193929,COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.15056631,17450 -193944,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)CC1,0,0.078810215,22254 -193959,CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1,0,0.18264763,15150 -193962,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccccc1C(F)(F)F,0,0.30224088,8572 -193968,CCOc1ccccc1CNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.24320395,11328 -193970,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccccn1,0,0.44420344,4551 -193988,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCN(Cc2ccccc2Cl)C1,0,0.41821316,5127 -193990,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c(C)c1,0,0.14282788,18024 -194018,COc1ccccc1CNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O,0,0.15389064,17208 -194023,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.03434224,23401 -194026,CCOc1nc2cnccc2n(CC(=O)Nc2ccccc2F)c1=O,0,0.22278944,12544 -194037,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cc(C)on1,0,0.27095473,9892 -194055,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCC1,0,0.089221425,21677 -194066,Cc1nn(S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.124014914,19370 -194073,Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.24871348,11047 -194093,Cc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.19210303,14536 -194095,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(F)c1,0,0.11579264,19970 -194114,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.078681916,22263 -194140,CCCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12,1,0.59754425,2029 -194155,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.12461701,19325 -194161,N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.088214055,21732 -194168,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.107045084,20582 -194177,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.12454926,19328 -194179,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1F,0,0.16500819,16396 -194191,CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1,0,0.49091142,3637 -194200,Cc1c(C)n(C)c2ccc(C(=O)NCCc3ccco3)cc12,0,0.35802728,6705 -194212,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1c(F)cccc1F,0,0.5734704,2337 -194220,COc1cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc(OC)c1OC,0,0.25584853,10679 -194241,Cc1cc(C)n(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)n1,0,0.114928484,20025 -194243,Cc1cc(-c2nnc(CCC(=O)NC(C)(C)C34CC5CC(CC(C5)C3)C4)o2)no1,0,0.24495667,11244 -194262,CCN1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)[C@@H](C)C1=O,0,0.24353968,11311 -194279,O=C(NCc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.082065634,22101 -194290,CCOC(=O)C1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1,0,0.035099033,23396 -194322,CC(=O)c1ccc(OCC(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.1235023,19403 -194328,COCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.13600072,18533 -194335,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)Cc3cc(C)no3)cc2)CC1,0,0.06287055,22911 -194342,Cc1ccccc1OC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.07675812,22360 -194349,COc1cccc(CN2CC(C(=O)N(C)CCCC3CCCC3)CCC2=O)c1,0,0.086392924,21834 -194353,CCCCc1nc2cc(C(=O)N(C)C(C)c3ccccn3)ccc2o1,0,0.15149233,17371 -194356,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)c1,0,0.10201648,20880 -194380,CSc1ccccc1OCc1cc(C(=O)NC(C)CCn2cccn2)no1,0,0.18037099,15320 -194385,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(OC)c3ccccc23)on1,0,0.5408764,2839 -194389,Cc1cccc(C)c1OCc1cc(C(=O)N(C)CCc2ccccn2)no1,0,0.2686169,9999 -194390,CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc(C)oc1C,0,0.3585085,6685 -194399,CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.47210696,3972 -194415,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCCn2cncn2)c1,0,0.25075924,10940 -194418,Cc1ccc(OCc2cc(C(=O)NC3CCOC3)no2)cc1C,0,0.3503775,6915 -194426,C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.11367764,20128 -194427,CCN1CCN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)CC1,0,0.07135696,22592 -194441,CN1N=C(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)CCC1=O,0,0.10155613,20904 -194453,COc1ccc(CCN2CC(C(=O)NCc3cc(C(C)C)no3)CCC2=O)cc1,0,0.14843531,17591 -194466,CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3cnccn3)no2)c1,0,0.19694263,14203 -194471,Cn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cn1,0,0.11523727,20007 -194472,Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)no1,0,0.7160868,889 -194481,COc1ccc(OCc2cc(C(=O)N3CCOCC3)no2)c(Cl)c1,0,0.28986514,9101 -194487,CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.20142004,13892 -194489,O=C(c1ccc(OC2CCN(Cc3ccccc3O)CC2)cc1)N1CCCCC1,0,0.23076762,12054 -194504,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08602786,21857 -194506,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.05252299,23190 -194525,COc1ccc(NC2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)cc1OC,0,0.088707075,21711 -194526,Cc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.09752304,21164 -194530,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCC3)cc2)CC1,0,0.08093677,22154 -194539,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CC(C)CC(C)C1,0,0.1195227,19710 -194552,CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1,0,0.4062316,5393 -194565,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1,0,0.25237226,10847 -194574,CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.10823573,20492 -194599,CCc1nc2ccc(C(=O)NCCc3ccc(OC)cc3)cc2nc1CC,0,0.37116998,6326 -194608,CCc1cccc(C)c1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.512455,3278 -194621,Cc1ccc(C)c(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)c1,0,0.105853654,20651 -194636,COc1cc(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c2ccccc2n1,0,0.23106582,12041 -194652,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2cnccn2)CC1,0,0.44481888,4542 -194654,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1,0,0.17794357,15483 -194671,CC1CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O,0,0.106464475,20616 -194674,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCOCC3)c(=O)c21,0,0.20715751,13526 -194681,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccncc2[nH]1,0,0.23451959,11821 -194692,CCc1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n(C)n1,0,0.12478539,19312 -194702,Cc1nnsc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.21450838,13075 -194724,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1,0,0.33620796,7330 -194730,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)cc13)CCCC2,0,0.3749049,6224 -194733,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCCC2)cc1,0,0.32159898,7831 -194767,O=C1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CN1CCCN1CCOCC1,0,0.05486354,23134 -194770,CC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)OCCO1,0,0.11764489,19840 -194771,COc1ccc(OC)c(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1,0,0.28596017,9249 -194772,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3N(C)C)C2)CC1,0,0.12481585,19311 -194799,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1,0,0.08297366,22034 -194826,O=C1CCCCN1CC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.058240026,23044 -194835,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)OC(C)C2)s1,0,0.3278573,7623 -194843,Cc1cccc2c1cnn2C(=O)CCC(=O)N1CC(C)CC(C)C1,0,0.08272516,22059 -194864,Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2nccn12,0,0.0769308,22348 -194872,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4C(C)CCCC4C)CC3)s2)cc1,0,0.23734614,11668 -194876,CCOC(=O)CC1(NC(=O)c2cc(COc3cncc(Cl)c3)on2)CCCCC1,0,0.27211887,9844 -194888,Cc1cc(C)cc(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1,0,0.34236506,7139 -194919,CCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.18918458,14717 -194922,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.057907812,23052 -194930,CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.19009545,14671 -194972,CCc1nn(CCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n12,0,0.1956345,14280 -194973,CCc1nn(C(CC)C(=O)NCC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.10453297,20716 -194975,Cc1c2cnn(CC(=O)NC3CCCC3)c(=O)c2c(C)n1Cc1ccccc1,0,0.22150221,12633 -194990,COc1ccc(CCN(C)C2CCCN(C(=O)c3ccnn3C)C2)cc1OC,0,0.099327385,21052 -194998,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2csnn2)cc1C,0,0.2592465,10524 -194999,Cc1ccccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.14720322,17694 -195009,CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H]3CO)c2)CC1,0,0.18413372,15033 -195020,CCc1nn(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2cc3occc3n12,0,0.17678532,15565 -195023,CC(CNC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccccc1,0,0.08515833,21906 -195055,CC(C)c1nc2cc(C(=O)N(C)C3CCOCC3)ccc2o1,0,0.1815549,15228 -195062,COCCN1CCN(C(=O)c2cc(COc3cc(C)ccc3C)on2)CC1,0,0.4564261,4278 -195071,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.09953372,21039 -195072,NC(=O)C1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.28589827,9250 -195075,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2n1,0,0.11796612,19807 -195081,CCc1nn(CCCC(=O)Nc2ccc(C)c(C)c2)c(=O)c2cc3occc3n12,0,0.30067047,8632 -195088,COC(=O)c1ccccc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1,0,0.084057264,21974 -195090,CCc1nn(C(CC)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.15113916,17407 -195111,COc1cc(CN2CCNC(=O)C2CC(=O)NCCCN2CCOCC2)cc(OC)c1,0,0.055245187,23121 -195115,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccco4)CC3)sc2n1,0,0.2018409,13862 -195129,Cc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.06482315,22837 -195141,COc1ccccc1CN1CC(C(=O)NCc2nccn2C)CCC1=O,0,0.09798018,21135 -195156,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc(C)o2)no1,0,0.35830542,6694 -195161,Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1,0,0.49570656,3559 -195182,Cc1nn(C(C)C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3occc3n12,0,0.1420127,18092 -195186,CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(C(C)=O)c4)CC3)sc2n1,0,0.3109929,8232 -195201,CCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1,0,0.17086409,15970 -195204,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1,0,0.26320308,10290 -195213,CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1,0,0.34673363,7022 -195220,CCc1nn(C(C)C(=O)N(C)Cc2ccccc2)c(=O)c2cc3occc3n12,0,0.12731297,19127 -195221,COc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.25574607,10684 -195225,CCc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.25687972,10636 -195236,Cc1ccc2c(cnn2C(=O)CCC(=O)NC2CCCCC2)c1,0,0.09432127,21374 -195247,COc1cccc(CN(C(=O)COc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1,0,0.19481298,14339 -195249,CCCN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.30213723,8578 -195250,COc1ccccc1OC(C)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.09492479,21342 -195260,CCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.18972103,14686 -195280,CCC1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.23721646,11672 -195288,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1,0,0.16816942,16163 -195303,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.20123772,13905 -195313,CCC(Cc1ccccc1)NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.23090315,12048 -195327,CC1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.089419514,21665 -195336,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1,1,0.81172633,349 -195340,CCCCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.20412043,13718 -195345,CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,1,0.5221468,3123 -195376,CCc1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)on1,0,0.15309083,17259 -195386,CCOC(=O)N1CCC(NC(=O)c2cc(COc3c(C)cccc3C)on2)CC1,0,0.27049443,9915 -195390,Cc1ccccc1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1,0,0.3154575,8058 -195396,COc1ccc(OCC(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1,0,0.11919181,19732 -195411,CCOCC(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.19586144,14269 -195414,CCOc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1OC,0,0.22058956,12676 -195418,CCOC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1,0,0.13893542,18342 -195432,CC(=O)c1ccc(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)cc1,0,0.11314673,20168 -195447,C=CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1,0,0.23277777,11922 -195460,Cc1ccc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)s1,0,0.31434903,8094 -195462,CC(=O)c1cccc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1,0,0.306846,8373 -195473,O=c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)o2)n[nH]1,0,0.09396957,21408 -195479,CCOC(=O)c1c(S(=O)(=O)Nc2cccc(Cl)c2)c(C)n(C)c1C,0,0.32629222,7670 -195480,CCOC(=O)c1c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c(C)n(C)c1C,0,0.16092242,16680 -195481,CCOC(=O)c1c(S(=O)(=O)NCc2ccc(C)o2)c(C)n(C)c1C,0,0.23481011,11807 -195505,COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1,0,0.21539465,13017 -195520,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21,0,0.20452334,13701 -195539,CCOC(=O)c1c(S(=O)(=O)NCc2ccco2)c(C)n(C)c1C,0,0.19201785,14543 -195541,O=C(COc1ccc(F)cc1)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.31929624,7916 -195580,COc1cccc(CNC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.19539769,14297 -195598,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)CC2)c1C,1,0.19850536,14090 -195604,Cc1cccn2c(=O)c3cc(C(=O)NCCC4=CCCCC4)n(C)c3nc12,1,0.78969234,445 -195623,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1cccc(C)c1,0,0.39097723,5801 -195659,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1OC,0,0.10567865,20662 -195669,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC(C)(C)C,0,0.16546704,16349 -195670,CN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)C1CCCCC1,0,0.17340748,15820 -195691,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11140841,20292 -195706,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.30704868,8368 -195739,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(Cl)cc1,0,0.6054171,1930 -195740,CC1CCCCC1NC(=O)c1cc2c(=O)n3ccccc3nc2n1C,0,0.5258421,3061 -195747,CCN(CC)CCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.188066,14794 -195753,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1C,0,0.59281385,2106 -195765,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccc(F)c1,0,0.12978576,18944 -195768,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10639507,20621 -195782,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.11587538,19965 -195787,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1c2ccccc2CC1C,0,0.3377748,7282 -195794,COc1cccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.13958943,18285 -195806,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N1CC(C)CC(C)C1)OCC(=O)N2,0,0.103178345,20798 -195810,Cc1ccc(OCC(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)cc1,0,0.15416487,17186 -195817,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1,0,0.2822993,9399 -195819,Cc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.111107275,20315 -195827,Cc1ccccc1CCNC(=O)C1CCCN(c2cnccn2)C1,0,0.16749975,16207 -195835,C/C=C(\C)CN1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.14511876,17846 -195854,O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(F)cc1,0,0.17131113,15939 -195862,COc1cccc(CNC(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)c1,0,0.45762697,4254 -195875,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1,0,0.5716987,2361 -195887,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.22574407,12359 -195892,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C,0,0.117027864,19879 -195911,CCc1nonc1NC(=O)c1oc2ccc(Cl)cc2c1C,0,0.33893368,7246 -195934,Cc1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1C,0,0.13263237,18731 -195939,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1,0,0.34789822,6995 -195960,COc1cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc(OC)c1,0,0.1479116,17641 -195965,Cc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.12290299,19452 -195975,CCN1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)CC1,0,0.16585672,16318 -195979,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)cc1,0,0.5696726,2397 -196015,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1,0,0.16294561,16540 -196030,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c(OC)c1,0,0.2712877,9878 -196049,COc1ccc(C(CNC(=O)c2oc3cc(C)c(C)cc3c2C)N2CCCCC2)cc1,0,0.55659693,2599 -196053,Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1C,0,0.5718205,2357 -196091,CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)cc2NC1=O,0,0.12936752,18967 -196100,COc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)cc1OC,0,0.31699607,8001 -196125,CC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.23183502,11987 -196129,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1,0,0.23607479,11735 -196130,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.3131846,8131 -196147,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21,0,0.17832783,15456 -196148,O=C(Nc1ccccc1Cl)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.12923487,18984 -196149,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.30920714,8294 -196151,CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1,0,0.7524934,668 -196161,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC,0,0.3210035,7857 -196183,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.12574399,19242 -196190,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCN(C2CCCCC2)CC1,0,0.20878905,13421 -196196,Cc1ccccc1S(=O)Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)o1,0,0.30533907,8428 -196208,Cc1nn(CC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2cc(-c3ccccc3)nn12,0,0.3835004,5997 -196213,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.1670124,16248 -196214,CCCCN(CCCC)CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.09702104,21200 -196216,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c[nH]1,0,0.17017823,16025 -196270,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.32691672,7648 -196271,Cc1cccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.09956547,21035 -196273,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.23390156,11850 -196285,COc1cccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1,0,0.5612183,2525 -196289,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)CC(C)C1,0,0.23980677,11516 -196294,Cc1cccc(C)c1NC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.35335255,6840 -196297,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4F)cc3[nH]c2=O)cc1,0,0.5786104,2271 -196316,O=C(NCCN1CCOCC1)c1ccc(CS(=O)c2ccccc2Cl)o1,0,0.14150259,18133 -196329,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)c3cccc(C)c3)o2)CC1,0,0.107076526,20578 -196333,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc(C)n3n2)cc1,0,0.51250637,3276 -196334,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.2650194,10197 -196369,COc1ccc(CNC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.263411,10279 -196377,COc1cc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.45807597,4245 -196383,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(F)c1)CCO2,0,0.14031237,18224 -196396,CC(=O)c1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1,0,0.34174842,7162 -196420,O=C(CSc1nc2nccnc2c(=O)n1Cc1cccs1)Nc1ccccc1,0,0.41860223,5112 -196429,CCc1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.23991486,11513 -196438,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3)ccc21,0,0.12206785,19521 -196451,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1C,0,0.2581376,10576 -196455,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)CC1,0,0.07179451,22573 -196462,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.10934936,20413 -196478,CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c2ccccc2O1,0,0.15208633,17337 -196483,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCC(C)C3C)cc2CC1C,0,0.05432486,23148 -196484,CC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)C2)CC1,0,0.0311446,23413 -196490,CC1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1C(=O)C1CC1,0,0.08715273,21787 -196492,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.09486696,21345 -196495,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)cc2CC1C,0,0.20728885,13515 -196507,O=C(Nc1ccc(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1)C1=CSCCO1,0,0.3295296,7560 -196516,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,0,0.14388935,17945 -196524,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.1130899,20172 -196538,COc1cccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1OC,0,0.1833869,15095 -196550,CC1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.092180915,21499 -196559,CC1CN(C(=O)CCC(=O)NCc2cccnc2)c2ccccc2O1,0,0.07547948,22422 -196573,COc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.27420306,9764 -196587,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,0,0.2054263,13641 -196593,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.17158471,15918 -196597,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.11648023,19922 -196609,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)CC1,0,0.12043495,19647 -196616,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.21539831,13016 -196620,O=C1COc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2N1,0,0.14630435,17759 -196625,CC1Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc2NC1=O,0,0.23203574,11970 -196627,CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.2169786,12917 -196642,CCC1CN(C(=O)N2CCC(C(=O)NCc3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2O1,0,0.21430072,13088 -196643,O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1ccc(F)cc1F,0,0.49541673,3562 -196653,CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3OC)CC2)c2ccccc2O1,0,0.1274688,19120 -196663,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc2CC1C,0,0.1624557,16574 -196669,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.21324787,13156 -196679,COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c(OC)c1,0,0.3171086,7995 -196689,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.105522454,20673 -196696,CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.3588992,6673 -196697,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(F)c1,0,0.13343853,18696 -196724,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.109817125,20392 -196731,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(F)ccc3F)cc2NC1=O,0,0.21270405,13189 -196732,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.11324297,20159 -196736,CN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)C1CCCCC1,0,0.12180725,19535 -196746,CC(CNC(=O)CCC(=O)N1CCOc2ccccc21)c1ccccc1,0,0.08072473,22161 -196748,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CCO2,0,0.042664297,23345 -196770,COc1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1,0,0.25456673,10741 -196774,CC(=O)c1cccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)c1,0,0.29850963,8727 -196775,CCc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.29469016,8883 -196776,COC(=O)c1cc(S(=O)(=O)Nc2cccc(OC)c2)cn1C,0,0.18509962,14981 -196790,Cc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.2961036,8826 -196817,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2[nH]1,0,0.31949878,7908 -196834,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)cc4C)C3)cc2CC1C,0,0.22045915,12692 -196841,CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.20457709,13697 -196844,CCOC(=O)C1CCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.07332117,22512 -196845,O=C(CCCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccccc2F)CC1,0,0.29849702,8729 -196849,NS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.22473139,12422 -196850,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.12168723,19546 -196856,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1C,0,0.17091814,15966 -196860,O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccco1,0,0.20019898,13968 -196868,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1,0,0.36853862,6404 -196872,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1,0,0.12143314,19566 -196878,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)n1,0,0.23747094,11658 -196887,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)nc1,0,0.23808049,11619 -196889,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.20745818,13502 -196900,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.37539,6210 -196903,Cc1ccc2c(cnn2C(=O)CCCC(=O)NC(C)c2ccccc2)c1,0,0.13999595,18252 -196904,Cc1nn(C(=O)CCC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc12,0,0.22265545,12558 -196914,CCOc1ccc(CNC(=O)CCC(=O)n2nc(C)c3ccccc32)cc1,0,0.21645111,12949 -196917,CCCC12CN(C(=O)c3ccco3)CC(CCC)(CN(C(=O)c3ccco3)C1)C2=O,0,0.22938503,12131 -196929,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCC(C)CC4)n3)=C2)cc1,0,0.16022657,16729 -196941,CSc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.22343695,12506 -196969,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.13577679,18548 -196971,CCOc1ccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1OC,0,0.22844021,12203 -196978,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.22426634,12453 -196983,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)ccc21,0,0.1505894,17448 -197025,O=C(COc1ccc(F)cc1)N/N=C/c1cccc2cccnc12,0,0.5377128,2889 -197038,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1,0,0.36373773,6536 -197051,Cc1csc(CN(C)C(=O)c2cn(Cc3cccc4ccccc34)nn2)n1,0,0.40721372,5375 -197061,CCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1,0,0.12807167,19072 -197067,O=C(CNC(=O)c1ccccc1F)NC1=NCCS1,0,0.094902016,21344 -197077,CC(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1,0,0.29684716,8792 -197083,COc1ccc(OC)c(S(=O)(=O)Nc2cc(C)on2)c1,0,0.19171683,14572 -197085,COc1ccccc1OCC(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.41046482,5296 -197087,CN(C(=O)c1cc2ccccc2cc1O)C1CCCCC1,0,0.31977955,7896 -197098,Cc1ccc(SC(C)C(=O)O/N=C(\N)c2ccncc2)cc1,0,0.22874343,12174 -197105,O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.055095777,23126 -197122,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)CC1,0,0.145678,17814 -197123,COc1ccccc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)CC1,0,0.35280958,6861 -197137,CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1,0,0.28656742,9227 -197170,Cc1nn(C)c(C)c1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.16700141,16249 -197182,CCc1ccc(CNC(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)nc1,0,0.08518891,21903 -197201,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cccnc1,0,0.11507843,20017 -197208,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cnsn3)CC2)cc1,0,0.095402725,21308 -197224,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.1906037,14642 -197240,CC(C)c1ccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.16515301,16378 -197246,COc1cccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1OC,0,0.3420804,7147 -197257,Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.19791391,14130 -197264,CC(C(=O)NCCc1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O,0,0.3292495,7568 -197270,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1785563,15441 -197279,O=C(CCc1ccccn1)N1CCCC(Nc2cccc(F)c2)C1,0,0.08911065,21689 -197280,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1ccncc1,0,0.23456423,11819 -197296,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CC(C)OC(C)C2)cc1,0,0.292187,8999 -197302,COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCOCC2)o1,0,0.45476624,4308 -197310,O=C(Nc1ccc(Cl)cn1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.6403162,1554 -197320,COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc(OC)c1OC,0,0.26817295,10027 -197330,COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.4300399,4863 -197334,Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1C,0,0.16874519,16126 -197343,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,0,0.25771007,10605 -197364,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.5195335,3163 -197378,O=C(Cc1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1,0,0.20372468,13739 -197381,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1,0,0.25811216,10577 -197385,O=C(NCc1cccc(Cl)c1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.62515104,1721 -197388,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.10653197,20610 -197409,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1Cl,0,0.092595786,21472 -197415,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.12589975,19234 -197423,CN(C)S(=O)(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.103715114,20768 -197430,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.14613335,17780 -197433,CN1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.3861398,5929 -197439,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1,0,0.17418092,15765 -197440,CC(=O)N1c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2CC1C,0,0.13864969,18361 -197448,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.14141874,18138 -197456,CC1CCCC(C)N1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.17447586,15734 -197459,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCCCC1,0,0.357162,6733 -197479,CC(=O)c1ccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.4072654,5372 -197486,O=C(NCc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.26599202,10141 -197499,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,0,0.39161995,5788 -197504,COc1cc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc(OC)c1OC,0,0.5947767,2070 -197508,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.40448827,5442 -197512,CC1Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.14675623,17723 -197517,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.06539638,22814 -197522,O=C1CCCCN1CCC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.080210105,22196 -197532,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1,0,0.54178727,2822 -197536,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1,0,0.37793773,6152 -197549,Cc1ccc2c(c1)N(CC(=O)NCCc1ccc(Cl)cc1)C(=O)c1cccnc1O2,0,0.5022074,3434 -197555,CCC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.20743868,13505 -197556,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(OC)cc1,0,0.1765108,15586 -197562,Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)c1cccnc1O2,0,0.2665245,10113 -197569,O=C(CNC(=O)Cc1ccccc1)NCC(=O)N1CCCCC1,0,0.066126876,22788 -197571,Cc1cc(C)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1,0,0.29321843,8945 -197584,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(Br)c1,0,0.51768243,3196 -197593,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.06409028,22870 -197597,Cc1ccccc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.3520413,6871 -197601,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1,0,0.17435458,15746 -197622,O=C(CN1Cc2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.20455529,13699 -197625,Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)c1cccnc1O2,0,0.23332337,11889 -197645,O=C(COc1ccccc1)Nc1nnc(COc2ccccc2)s1,0,0.210019,13362 -197646,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)c2cccs2)c1,0,0.40825173,5349 -197651,O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)N2CCOCC2)c1,0,0.16180305,16617 -197661,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)nc1,0,0.26961944,9953 -197678,CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1,0,0.13314624,18705 -197686,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12,0,0.15134992,17387 -197699,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4)CC3)cc2CC1C,0,0.1042964,20736 -197722,COc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O,0,0.198162,14110 -197725,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N2CCCCCC2)c1,0,0.24454844,11265 -197734,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C(C)CCCC1C,0,0.3175935,7974 -197738,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCc1ccccc1,0,0.17557822,15654 -197743,CSc1ccc(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1,0,0.18420717,15028 -197746,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCc1ccc(Cl)cc1,0,0.4489126,4455 -197766,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12,0,0.1645351,16423 -197797,O=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1,0,0.39685374,5659 -197807,Cc1cc(C(F)(F)F)nc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)n1,0,0.29707363,8785 -197815,Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1,1,0.76187074,595 -197820,Cc1occc1C(=O)N/N=C/c1ccc[nH]1,0,0.2743479,9757 -197822,O=C(COc1cccc2ccccc12)N/N=C/c1ccco1,0,0.5110503,3295 -197833,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1,0,0.11673221,19908 -197843,O=C(Nc1ccnn1C1CCN(C(=O)CCc2ccc(F)cc2)CC1)C1CCOC1,0,0.0809889,22151 -197844,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccon4)CC3)c2)c1,0,0.4916964,3627 -197854,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1,0,0.7032362,973 -197894,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccco1,0,0.46022794,4201 -197927,Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,0,0.092829295,21461 -197946,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.1070747,20579 -197947,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)nc(C)n1,0,0.27133852,9874 -197949,COCC1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.102212325,20862 -197969,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCc3ccccc32)O1,0,0.29932117,8691 -197982,CCCSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18014985,15335 -197988,Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.15581912,17070 -197992,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1,0,0.10129027,20924 -197998,NC(=O)C1CCN(C(=O)NC(=O)c2ccccc2)CC1,0,0.06534523,22817 -198010,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.17654818,15583 -198025,Cc1cccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C,0,0.295029,8873 -198043,O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.14727062,17687 -198044,COc1ccc(OCC(=O)Nc2ccccc2N2CCCCC2)cc1,1,0.5212652,3138 -198060,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)sc(C)c1C,0,0.21286467,13181 -198073,Cc1ccccc1-c1noc(CNC(=O)COc2ccccc2)n1,0,0.21943434,12762 -198082,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCOCC1,0,0.031576447,23411 -198090,Cc1sc2nc(SCC(=O)N3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,0,0.3986662,5609 -198091,N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.48938227,3669 -198098,CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCCN(C)CC1,0,0.17052275,15991 -198110,Cc1cc(NC(=O)c2ccc(Cl)cc2)cc(C)c1OCC(=O)N1CCOCC1,0,0.226463,12316 -198113,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)ccc1Cl,0,0.1488034,17562 -198123,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccco1,0,0.66283154,1325 -198128,Cc1ccc(-c2nnc(COC(=O)c3cc(=O)[nH]c4ccccc34)o2)cc1,0,0.432241,4816 -198147,CCN(C(=O)c1ccco1)C1C2CC3CC(C2)CC1C3,0,0.23127717,12025 -198157,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.060758013,22968 -198160,CC1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12959374,18956 -198161,COc1ccc(NS(=O)(=O)N2CCOCC2)cc1,0,0.19265404,14492 -198162,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccco1,0,0.3945155,5724 -198181,O=C(c1ccco1)N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.07206964,22557 -198195,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)c(C)c1,0,0.13503245,18599 -198201,O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.18701375,14859 -198214,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.35010785,6925 -198215,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1,0,0.05285991,23180 -198248,Cc1cc(F)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.42733386,4928 -198264,CC(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)o1,0,0.3023826,8565 -198274,O=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1S2(=O)=O,0,0.29162315,9035 -198275,O=C(O)c1nc(NCc2ccccc2)ncc1Cl,0,0.17916769,15398 -198296,O=C(CNCc1cccc(Cl)c1)N1CCc2ccccc2C1,0,0.24178272,11403 -198304,O=C(COC(=O)c1c(F)cccc1F)NCCNC(=O)COC(=O)c1c(F)cccc1F,0,0.07146888,22588 -198306,COc1ccc(F)cc1COc1nc(C)nc2ccccc12,0,0.6416363,1545 -198307,CCCn1c(=O)c2ccccc2n2c(SCCNCCO)nnc12,0,0.20493276,13675 -198330,CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1ccc(COc2cccc3cccnc23)cc1,0,0.09909437,21060 -198346,COc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1,0,0.43515435,4750 -198360,COC(=O)c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.27118888,9882 -198373,COc1cc(C(=O)OC2CCOC2=O)cc(Cl)c1OC,0,0.2749709,9725 -198382,CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1c(F)cccc1Cl,0,0.18526593,14967 -198391,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(NC(C)=O)cc4)cc3C2=O)cc1,0,0.46054935,4195 -198413,CC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1,0,0.62761605,1692 -198420,CC(C)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.1125821,20207 -198436,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1,0,0.2739929,9772 -198439,COc1ccc(NC(=O)N2CCCC2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.15987733,16747 -198445,O=[N+]([O-])c1ccc2nc(Cl)nc(-c3ccccc3)c2c1,0,0.74122214,733 -198446,O=C(O)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.22549418,12373 -198457,NC(=O)c1cc(S(=O)(=O)Nc2ccccc2)cs1,0,0.12989852,18930 -198458,CC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,0,0.23408091,11844 -198506,CC1CCN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.06686193,22757 -198512,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)s1,0,0.19028349,14665 -198527,COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1O,0,0.68057036,1164 -198534,Cc1ccsc1C(C(=O)NCc1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.35144836,6878 -198537,COc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.11658158,19913 -198539,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NC1CCCC1,0,0.078534395,22266 -198548,O=C(O)CN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CC(=O)O)C(=O)C31,0,0.19421695,14387 -198552,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S,0,0.67092603,1249 -198558,Cc1ccc(OCc2ccc(C(=O)O)o2)cc1C,0,0.17045477,15996 -198564,O=C(O)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.37525064,6212 -198572,Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-],0,0.5313533,2975 -198578,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.26790136,10047 -198580,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1,0,0.16395964,16466 -198590,Cc1cccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)c1,0,0.09907748,21061 -198595,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccccn1,0,0.35010007,6926 -198605,Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1,0,0.47411224,3943 -198624,Cc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,0,0.14680922,17720 -198653,COCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.10216441,20866 -198658,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.088140905,21736 -198662,CCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1,0,0.10836951,20479 -198663,CC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.1288372,19012 -198674,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1OC,0,0.08180338,22116 -198677,O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2,0,0.1564457,17020 -198717,O=C(CSc1nnc(-c2ccc(F)cc2)o1)NC1CCCC1,0,0.11321613,20161 -198738,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.18038557,15316 -198739,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1,0,0.09722991,21180 -198749,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.12887754,19008 -198763,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.18083079,15286 -198777,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.078497544,22269 -198784,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.09543958,21304 -198787,CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.41445798,5208 -198789,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.4318948,4825 -198812,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.20593368,13609 -198816,CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1,1,0.49954683,3479 -198826,O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1,0,0.48302522,3772 -198852,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.1746044,15722 -198865,O=C(NCc1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.13047989,18888 -198875,CCOc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,0,0.21998632,12720 -198881,O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCOCC1,0,0.053007856,23177 -198919,O=C(NNC(=O)c1cccs1)c1cccnc1,0,0.121641584,19549 -198929,Cc1cc(C)cc(NS(=O)(=O)c2cccs2)c1,0,0.2926792,8968 -198930,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.55465907,2624 -198955,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1C,0,0.35088488,6898 -198965,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.25324327,10803 -198972,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,0,0.11573693,19973 -198973,COc1ccc(OC)c(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.24411216,11284 -198974,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccc1Br,0,0.1903184,14661 -198980,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.28049397,9481 -199007,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)c1C,0,0.22678633,12297 -199016,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1csnn1,0,0.10830555,20485 -199032,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccco2)cc1,0,0.32134482,7845 -199044,O=C(NC(=S)Nc1ccccc1Br)c1ccco1,0,0.30182606,8591 -199053,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1OC,0,0.05660679,23092 -199065,CC1CCN(CC(C)OC(=O)c2ccco2)CC1,0,0.24372743,11301 -199083,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19508053,14321 -199084,O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1CCOCC1)c1ccco1,0,0.10692549,20588 -199095,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.09947521,21042 -199096,Cc1c(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.43632635,4724 -199148,CCc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1,0,0.18897025,14735 -199160,O=C(COc1ccccc1)Nc1ccc2oc(=O)ccc2c1,0,0.21869273,12806 -199167,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccco1,0,0.32132176,7846 -199173,Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc3ccccc23)n1,0,0.23760252,11647 -199194,O=c1[nH]c(C2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nc2c1nnn2Cc1ccccc1,0,0.243354,11322 -199230,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1,0,0.12770939,19102 -199245,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.0690638,22681 -199253,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCCC1,0,0.109666385,20397 -199262,C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1ccc(O)c(O)c1,0,0.49531785,3564 -199264,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.077830635,22304 -199269,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1OC,0,0.09702633,21199 -199275,CC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1,0,0.09416225,21393 -199320,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,1,0.93396455,23 -199328,O=C(NCCNC(=O)c1ccccc1Cl)c1ccco1,0,0.14290057,18022 -199333,Cc1ccc(C(=O)NCCNC(=O)COc2ccc(Cl)cc2)cn1,0,0.11800692,19806 -199335,Cc1ccc(C(=O)NCCCNC(=O)COc2ccc(C)c(C)c2)cn1,0,0.11658018,19914 -199365,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c([N+](=O)[O-])c1,0,0.09463498,21361 -199388,COc1ccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC,0,0.20967211,13377 -199393,CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccc(OC)cc1)c1ccccc1,0,0.1462485,17767 -199402,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(C)n1CC1CCCO1,0,0.068530716,22696 -199417,CCCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.23664658,11703 -199419,O=C(Cn1cc(Cl)c([N+](=O)[O-])n1)NCCC1=CCCCC1,0,0.07397043,22488 -199429,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(C)o1,0,0.20232879,13832 -199437,CCn1c(SCC(=O)N2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.18393736,15049 -199442,Cc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.15068483,17441 -199446,COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CCOCC1,0,0.11124944,20304 -199449,O=S(=O)(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1,0,0.538277,2880 -199455,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)cc1,0,0.20472032,13689 -199458,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(F)cc1,0,0.47121236,3993 -199460,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,0,0.14367716,17961 -199481,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.06943496,22663 -199484,COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F,0,0.17897023,15410 -199491,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21,0,0.5718248,2356 -199511,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.18438777,15021 -199514,CC(C)CC(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.119482934,19715 -199516,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1,0,0.12751196,19115 -199522,O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.17238472,15876 -199523,COCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.06443698,22854 -199530,Cc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.12298944,19445 -199534,Cc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.1057019,20661 -199545,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.23176725,11992 -199555,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4Cl)cc3)CC2)cc1,0,0.4499575,4428 -199609,CCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])o1,1,0.6176113,1801 -199657,CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1785919,15437 -199675,CSc1nsc(SCC(=O)Nc2ccccc2C(=O)O)n1,0,0.08741035,21772 -199711,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1,0,0.108788036,20451 -199732,CCOc1ccc(NC(=O)C/C(C)=N/NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.26533058,10178 -199733,CCOc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1,0,0.11771431,19833 -199739,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1O,0,0.3312944,7514 -199750,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.1301587,18910 -199757,O=C(NCc1ccco1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.15429093,17173 -199771,CCCn1c(=O)c(C(=O)NNC(=O)Cc2ccccc2)c(O)c2ccccc21,0,0.41762352,5139 -199773,Cc1ccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1,0,0.28407043,9329 -199781,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12676658,19164 -199790,O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccccc1Br,0,0.11980705,19687 -199802,COCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.06669414,22762 -199803,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccnc1,0,0.10129261,20923 -199809,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1,0,0.13843888,18378 -199810,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.14059478,18208 -199815,Cc1ccc(/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccccc2C)cc1,0,0.51021713,3305 -199829,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1C,0,0.06265226,22915 -199839,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)c(OC)c1,0,0.15318897,17254 -199841,COc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3F)CC2)c1,0,0.09784164,21145 -199846,O=C(NCc1cccs1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.17568576,15648 -199852,O=C(Nc1ccccc1)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.1397023,18279 -199874,Cn1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)n1,0,0.12437368,19337 -199875,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.13987145,18265 -199885,COc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.14661603,17733 -199887,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1,0,0.14860226,17576 -199893,O=S(=O)(c1ccc(-c2nnco2)cc1)N1CCCCC1,0,0.18719298,14848 -199903,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1,0,0.24289696,11342 -199919,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1,0,0.33295768,7451 -199927,CC(CN1CCCCC1)OC(=O)c1ccco1,0,0.22089079,12664 -199929,CN1CCN(C(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1,1,0.7051088,959 -199930,COC(=O)c1ccccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.15077512,17433 -199934,COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccccc3)cc12,0,0.5660307,2450 -199938,COc1ccc(C(=O)NNC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)cc1,0,0.16080007,16687 -199939,COc1ccccc1NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.07237538,22546 -199948,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc(C)o1,0,0.16632651,16291 -199957,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c(C)c1,0,0.13656613,18506 -199962,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccccc1,0,0.237153,11675 -199972,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1,0,0.13415472,18652 -199984,NC(=O)CCN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.060515247,22971 -200002,Cc1cccc(OCC(=O)NCCNC(=O)c2cccnc2)c1,0,0.06972147,22653 -200006,Cc1ccc(OCC(=O)NCCNC(=O)c2cccnc2)cc1C,0,0.08647656,21827 -200023,Cn1ccnc1SCC(=O)NC1CCCC1,0,0.08893652,21697 -200034,COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1,0,0.1913574,14601 -200037,CC1N(C(=O)N(C)C)CCN1S(=O)(=O)c1ccccc1,0,0.13077444,18861 -200063,COCCNC(=O)C(c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.09757908,21160 -200068,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.15756375,16931 -200073,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1OC,0,0.24050057,11479 -200076,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccccc1,0,0.12385497,19382 -200111,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2nsc(Cl)c2Cl)cc1,0,0.1604682,16713 -200114,CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.07967126,22219 -200123,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.08893605,21698 -200136,CC(C)c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.104249835,20740 -200137,CCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.08003754,22204 -200145,Cc1c(C(=O)NCc2ccco2)oc2ccccc12,0,0.2754178,9701 -200147,CCc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.09798315,21134 -200154,CCOc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.09662591,21220 -200170,Cc1cc(NC(=O)CSc2nc3ccccc3cc2C#N)no1,0,0.63844526,1571 -200178,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1cccnc1,0,0.1988512,14070 -200179,COc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.29526561,8864 -200187,Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)C(C)O2,0,0.13269116,18730 -200194,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.12724915,19130 -200195,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.16916414,16091 -200200,CC1Oc2ccccc2N(CC(=O)NC2CCCC2)C1=O,0,0.11865336,19770 -200205,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.11116516,20309 -200216,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c(C)c1,0,0.14331174,17989 -200235,COCCn1nnnc1C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.116096996,19949 -200250,CCC(C(=O)NCC1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.09533649,21312 -200286,Cc1cccc(C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCC2)c1,0,0.25586542,10676 -200288,Cc1ccccc1C(=O)NNC(=O)C1CCN(c2ncccn2)CC1,0,0.058997832,23024 -200292,C/C(CC(=O)NCc1ccco1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.24265707,11355 -200330,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1F,0,0.4667918,4085 -200342,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,0,0.12095544,19603 -200344,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(OC(C)C)cc3)C2)cc1,0,0.10124902,20927 -200346,CCc1ccccc1NC(=O)COc1ccc(N2CC(C(N)=O)CC2=O)cc1,0,0.0615469,22943 -200355,CCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCOC,0,0.09080357,21590 -200358,O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1,0,0.10409911,20750 -200363,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.14429747,17909 -200376,NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.059757534,23005 -200390,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.11336579,20147 -200394,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccnc1,0,0.44142762,4617 -200402,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.070725985,22618 -200418,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)c(Cl)c2)no1,0,0.06532893,22819 -200421,COc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)c2ccccc2)C3)cc1,0,0.1897173,14687 -200428,Cc1ccccc1C(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1,0,0.3314364,7507 -200445,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.1295681,18958 -200446,CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.11376239,20120 -200471,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1075315,20552 -200474,COc1ccccc1C(=O)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.23284781,11918 -200475,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1cccc(F)c1,0,0.20004663,13976 -200477,CCCCC(=O)Nc1cnc(NC(=O)c2ccco2)cc1C,0,0.14385128,17948 -200512,Cc1ccc(CNC(=O)C(OC(=O)c2cccs2)C(C)C)cc1,0,0.22405086,12469 -200517,Cc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.122137465,19516 -200519,O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2057811,13615 -200520,O=C(CNCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.23054299,12068 -200528,COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.117683634,19836 -200534,CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.28436828,9314 -200539,COc1ccc2oc(=O)c(/C(N)=N/NC(=O)c3ccncc3)cc2c1,0,0.3005832,8636 -200550,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.08464898,21939 -200590,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.044294372,23332 -200607,COc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c(OC)c1,0,0.68017775,1167 -200622,CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)CC1,0,0.04052026,23364 -200631,Cc1cc(C)c(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.13786457,18419 -200633,CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.28076437,9465 -200655,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c(C)c1,0,0.22278348,12546 -200688,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)C=C1,0,0.09776581,21152 -200696,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F,0,0.18859111,14764 -200713,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1,0,0.08278967,22049 -200744,CCOc1ccc(S(=O)(=O)NCc2cccnc2)c2ccccc12,0,0.41647574,5163 -200750,CCC(C)(C)NC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.07349138,22505 -200756,COc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.122415565,19490 -200757,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(F)cc1,0,0.117037795,19878 -200766,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c(C)c1,0,0.056925617,23079 -200769,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.058438823,23039 -200779,Cc1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.25564253,10692 -200783,COc1cccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1,0,0.3970753,5650 -200791,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1,0,0.35751605,6720 -200793,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24832773,11068 -200800,Cc1noc(C)c1C(=O)NCCc1c(C)[nH]c2ccccc12,0,0.2830261,9365 -200804,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.28267595,9383 -200815,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2163174,12959 -200821,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1C,0,0.09033655,21616 -200829,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.14403242,17928 -200834,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1,0,0.5270612,3040 -200838,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.15916185,16797 -200848,Cc1ccc(C)c(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.09711835,21194 -200875,CCc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.1407693,18190 -200882,Cc1cc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)no1,0,0.13258164,18738 -200889,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.16925739,16079 -200893,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.10545245,20677 -200897,O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NNC(=O)c1ccccc1,0,0.14782186,17648 -200911,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1,0,0.39902064,5596 -200929,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.095508285,21302 -200943,CC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.09482537,21351 -200964,CC(C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.090269975,21624 -200965,COc1ccccc1OCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.20652895,13569 -200974,CC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1,0,0.081529625,22129 -200976,Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CCCCC2)n1,0,0.22016692,12711 -200993,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.14121884,18154 -201008,O=C(NC1CCSC1=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.14991331,17491 -201012,Cc1cc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)no1,0,0.15720165,16960 -201038,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C(C)C)cc1,0,0.12895237,19003 -201067,Nc1nonc1C(=O)NCCNC(=O)c1cccc(Cl)c1,0,0.12562817,19253 -201068,Cc1cccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.14927624,17523 -201074,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)Cc2ccccc2)CC1,0,0.061496697,22945 -201075,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.35546216,6781 -201079,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.084392995,21957 -201080,COCCSc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.21468033,13064 -201083,CC(C)c1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.28650767,9228 -201093,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1,0,0.041933425,23350 -201106,CCOc1ccc(N2CC(C(=O)NC3CCCC3)CC2=O)cc1,0,0.119902335,19680 -201134,COc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1,0,0.064789176,22839 -201153,COc1cccc(C(C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.13117869,18829 -201155,CCOc1ccc(N2CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1,0,0.14745782,17675 -201172,C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1,0,0.10650309,20613 -201192,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)c(C)c1,0,0.19723709,14181 -201232,CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)O1,0,0.17134637,15936 -201233,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1,0,0.065813795,22803 -201242,COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.2412708,11435 -201244,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.13313773,18706 -201247,COC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1,0,0.27700624,9638 -201253,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1OC,0,0.11930232,19725 -201265,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.06946385,22661 -201296,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Cl,0,0.22709619,12277 -201317,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1,0,0.5275061,3031 -201335,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.08610126,21850 -201336,CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)s1,0,0.11342417,20144 -201338,CC(Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1nccs1,0,0.070150085,22641 -201354,Cc1ccc(C)c(NC(=O)CSc2nnc(C3CCCCC3)o2)c1,0,0.14432135,17907 -201355,O=C(CN1C(=O)COc2ccccc21)NNC(=O)Nc1ccccc1F,0,0.12658408,19182 -201358,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)N12,0,0.120396085,19651 -201360,Cc1ccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)c(C)c1,0,0.10731565,20566 -201370,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1F,0,0.2312839,12024 -201380,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1C,0,0.12812328,19066 -201383,Cc1ccccc1OCC(=O)O/N=C(\N)c1ccncc1,0,0.15859844,16838 -201384,Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.5508011,2672 -201387,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1,0,0.40949038,5314 -201423,Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.09817174,21113 -201424,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.07768169,22312 -201438,O=C(NNC(=O)c1ccccc1C(=O)O)c1cccs1,0,0.09590002,21277 -201439,CC1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)CC1,0,0.066147976,22787 -201454,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1,0,0.075062275,22435 -201459,Cc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.10194942,20883 -201462,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.11893275,19752 -201463,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1,0,0.07982334,22213 -201467,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N,0,0.5296096,3001 -201476,CCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.29895368,8706 -201478,CC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,1,0.29376456,8920 -201479,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1c(OC)cccc1OC,0,0.48591438,3728 -201487,COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.37720677,6167 -201498,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.123428345,19407 -201514,Cc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.15383898,17212 -201518,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1,0,0.55904007,2561 -201536,CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.3908684,5805 -201551,CCc1ccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.09663728,21218 -201560,COCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.06779865,22720 -201565,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccnc1,0,0.77306795,541 -201566,O=C(COc1ccccc1O)NCCN1CCOCC1,0,0.1147688,20035 -201589,CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.31450823,8088 -201590,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccoc1C,0,0.079785354,22216 -201598,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc3ccccc23)cc1,0,0.36416498,6526 -201630,CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.110797115,20336 -201631,CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.093337394,21435 -201642,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1,0,0.6067267,1918 -201648,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(OC)cc1OC,0,0.12414211,19359 -201649,COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09031071,21619 -201652,CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.39870432,5606 -201662,COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.14037417,18217 -201676,CC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1,0,0.17132491,15937 -201677,O=C(CNCc1ccc(F)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.14063358,18204 -201722,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.06247161,22922 -201723,Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nncs3)n2C)c1,0,0.06629356,22778 -201733,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1,0,0.15998271,16743 -201737,COCCn1nnnc1C(c1cccc(OC)c1OC)N1CCN(C(=O)c2ccco2)CC1,0,0.16530019,16361 -201739,COCCn1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.13214222,18770 -201740,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.14140475,18140 -201744,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccco2)cc1C,0,0.13466932,18624 -201753,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccncc2)cc1C,0,0.14879537,17564 -201754,O=C(NC1CCCCCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.11731151,19864 -201756,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.16635866,16288 -201767,O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CC1,0,0.11545247,19992 -201778,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Br)cc1,0,0.23758997,11649 -201783,CCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.117043205,19877 -201793,CCc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.14921618,17530 -201799,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.30101597,8622 -201821,Cc1cccc(OCC(=O)NC2CCCC2)c1,0,0.121335216,19570 -201829,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccccc3)c2=O)cc1,0,0.2596412,10497 -201840,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c(C)c1,0,0.26762545,10058 -201855,CC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.119839065,19683 -201858,CCN(C1CCCCC1)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.1720185,15898 -201865,COc1ccc(CCNC(=O)C(C)OC(=O)c2nsc(Cl)c2Cl)cc1OC,0,0.18668702,14882 -201898,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.14545119,17828 -201911,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1F,0,0.15985768,16748 -201917,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(Cl)c1,0,0.19653763,14228 -201937,COc1ccc(CNC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.10786717,20520 -201947,CCc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.124678455,19320 -201954,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(F)c3)CC2)cc1,0,0.19694836,14202 -201964,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(C)c2)CC1,0,0.2083271,13449 -201965,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(C)cc3)c2=O)cc1,0,0.2951071,8870 -201977,Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.16061643,16702 -202016,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.32723576,7637 -202033,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1OC,0,0.077533595,22321 -202039,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCC1CCCO1,0,0.12033389,19656 -202040,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccco1,0,0.15201797,17345 -202095,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCC1,0,0.14066647,18200 -202098,CCCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1,0,0.18772827,14815 -202101,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1,0,0.050789632,23221 -202108,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13980718,18272 -202115,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NC1CCCC1,0,0.12762731,19105 -202130,O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11655036,19916 -202132,O=C(c1ccccc1F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.37418854,6248 -202133,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.22475643,12420 -202137,CCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1,0,0.09642109,21235 -202138,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)c1,0,0.10951753,20406 -202139,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCCC1,0,0.09431412,21376 -202145,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1OC,0,0.12934312,18971 -202147,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1)NC1CCCCC1,0,0.05853478,23037 -202148,CC(C)c1nc(SCC(=O)NC2CCCC2)c2ccccc2n1,0,0.36654127,6460 -202170,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCCc1ccccc1,0,0.06785491,22715 -202176,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.1015985,20901 -202202,CC(C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1,0,0.32863998,7593 -202204,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1OC,0,0.13173965,18797 -202236,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1,0,0.29391682,8918 -202238,Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1,1,0.72855914,804 -202246,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.1733121,15827 -202266,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.22774698,12241 -202275,CN1CCCC1CCNc1ccc2oc3ccccc3c(=O)c2c1,0,0.59365654,2091 -202281,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.12748387,19117 -202312,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.091255434,21552 -202313,CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.06658562,22767 -202318,CC(C)CC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.083235264,22011 -202326,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)no1,0,0.08717496,21785 -202330,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.057003576,23075 -202338,Cc1ccc(OCC(=O)NCCCNC(=O)c2cnccn2)cc1C,0,0.0804682,22177 -202382,O=C(CSc1cn[nH]n1)Nc1ccc(Cl)cc1Cl,0,0.19581014,14273 -202385,Cc1nnc(SCC(=O)Nc2nonc2C)s1,0,0.07924539,22235 -202390,O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1,1,0.5123663,3280 -202398,CCc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.48318613,3771 -202400,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1,0,0.21157444,13262 -202422,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1,0,0.053916723,23155 -202440,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.095018834,21336 -202444,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.12717335,19136 -202446,O=C(NCC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.11410297,20099 -202447,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.112749934,20196 -202451,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.110717185,20341 -202464,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.25829294,10571 -202472,Cc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1CC1CCCO1,0,0.07584307,22403 -202475,O=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1,0,0.13151586,18810 -202483,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)no1,0,0.06604072,22790 -202484,COc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,0,0.19398017,14398 -202491,CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccco1,0,0.22967511,12115 -202494,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.075908504,22396 -202502,CC(C(=O)N(C)C1CCCCC1)N1CCC(C(N)=O)CC1,0,0.090100534,21633 -202507,CCOC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C)nc1C,0,0.46520045,4120 -202510,O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.11654553,19917 -202521,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.10991685,20385 -202532,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16063817,16700 -202535,CC1(C)CC(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)(C)N1,0,0.2564006,10649 -202540,CSc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.122367136,19498 -202541,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.1786512,15431 -202544,CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.25533983,10711 -202548,COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.12389504,19379 -202550,COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.21462896,13066 -202556,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,0,0.8053856,377 -202573,CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,1,0.22514854,12400 -202575,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.14368969,17959 -202586,Cn1c2ccccc2c2nnc(SCC(=O)NC3CC3)nc21,0,0.15528199,17101 -202589,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1cccc(F)c1,0,0.17992061,15350 -202610,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.13878156,18349 -202637,O=C(CSc1nnc(-c2cccnc2)o1)N1CCCCC1,0,0.08608912,21851 -202658,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)cc1,0,0.19002901,14676 -202674,Cc1cccc(C)c1N(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.11722516,19868 -202681,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.11540625,19994 -202683,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(CCc4ccccc4)c3nc12,1,0.96106666,5 -202694,O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.20867197,13425 -202704,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.061762847,22942 -202705,Cc1cccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1,0,0.078973666,22246 -202716,CC(C)C1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.15374982,17218 -202726,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccncc1,0,0.1857226,14946 -202730,COc1ccccc1NC(=O)NC1CCS(=O)(=O)C1,0,0.103985526,20761 -202740,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.2410279,11448 -202743,CC(C#N)Sc1ncnc2sc(-c3ccccc3)cc12,0,0.69424665,1041 -202751,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.09473298,21357 -202771,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCCOCC2)cc1,0,0.064940766,22832 -202788,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1Cl,0,0.24806747,11085 -202792,Cc1cc(NC(=O)CCC(=O)N(C(C(=O)NC(C)(C)C)c2ccccc2Cl)C(C)(C)C)no1,0,0.15740445,16941 -202833,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.41570008,5178 -202864,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1OC,0,0.09650141,21226 -202866,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1,0,0.6922575,1060 -202901,COc1ccccc1OCc1nnc(SCC(=O)N2CCCC2)o1,0,0.07113357,22602 -202913,CCc1nnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,0,0.5487682,2702 -202918,CCOCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.09403784,21403 -202935,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(NC(=O)OC)cc2)c(O)c2ccccc21,0,0.47379923,3950 -202938,CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.22528695,12388 -202946,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)cc1,0,0.21918762,12781 -202949,O=C(NCCNC(=O)c1ccccc1F)c1ccco1,0,0.14371574,17956 -202951,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccccn1,0,0.19880398,14075 -202980,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C,0,0.33083293,7527 -202986,Cc1cccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1C,0,0.53031224,2988 -202995,CN(c1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.17594099,15633 -203004,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.06010791,22991 -203006,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.08919546,21681 -203009,O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.12168892,19545 -203013,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1,0,0.09795148,21138 -203023,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.2025923,13814 -203037,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)c(OC)c1,0,0.13396747,18665 -203048,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc1Cl,0,0.14656341,17738 -203056,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.05102002,23215 -203064,O=C(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1,0,0.16296573,16539 -203069,CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1,0,0.24020092,11501 -203073,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.20251518,13817 -203084,COc1ccc(OC)c(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.46392247,4140 -203096,Cc1c(C(=O)NC2CCCCC2)oc2ccc(F)cc12,0,0.36100987,6608 -203115,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.097910546,21143 -203129,COc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.14468795,17875 -203132,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.09618581,21254 -203149,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccccc1,0,0.18057683,15301 -203154,O=C(NC1CCCC1)C1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1,0,0.09527755,21315 -203166,COc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1,0,0.10232326,20854 -203190,Cc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1C,0,0.46011677,4203 -203203,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl,0,0.22492373,12415 -203220,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccccn1,0,0.17718749,15533 -203237,Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.17652434,15585 -203247,CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)C1,0,0.25125355,10905 -203253,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.350697,6904 -203254,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1OCC,0,0.25033227,10962 -203256,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCCN1CCCCC1C,0,0.11223966,20230 -203272,CC1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1,0,0.06011166,22989 -203274,O=C(CCC(=O)N1CCOc2ccccc21)N1CCOCC1,0,0.05511822,23125 -203288,COc1ccccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.5929158,2103 -203296,Cc1ccccc1N(C)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.54727113,2737 -203297,O=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.6624231,1332 -203306,CCc1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1,0,0.367886,6423 -203307,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.3710896,6330 -203312,O=C(NC1CCCCC1)c1cc(N2C(=O)CCC2=O)ccc1Cl,0,0.15074871,17434 -203322,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)c1,0,0.07634473,22377 -203324,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCOCC3)c(C)o2)c1,0,0.071512416,22585 -203384,CC(C)c1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.07489133,22441 -203389,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.06533221,22818 -203390,CCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.06251416,22920 -203415,CSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1,0,0.35140446,6880 -203432,CCOc1ccccc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.33586702,7343 -203448,Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1,0,0.3011354,8616 -203452,COc1ccc(OC)c(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.14561112,17818 -203454,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.12820974,19059 -203479,COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.112547465,20209 -203483,COc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.12634651,19198 -203487,CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.11495215,20024 -203489,COc1cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc(OC)c1,0,0.20230743,13833 -203494,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1C,0,0.19420518,14388 -203498,CN(C)c1ccc(CNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.1482657,17602 -203536,COc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1,0,0.3324275,7467 -203539,CCOc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.5583448,2573 -203542,COCCCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.22526124,12391 -203565,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(OCC)ccc21,0,0.38179678,6039 -203571,CC(NC(=O)Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.12192645,19532 -203573,Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)c1,0,0.27639896,9666 -203575,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.11248923,20213 -203582,Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.16645454,16284 -203585,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.1175263,19849 -203587,COc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.3653948,6501 -203593,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)n2)cc1,0,0.25295353,10815 -203607,CCN1CCN(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1,0,0.096833974,21206 -203620,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.2607534,10440 -203634,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2)c(C)n(C)c1C,0,0.14161728,18121 -203635,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.12989312,18931 -203639,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2C)c1,0,0.11625117,19937 -203668,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.058514312,23038 -203682,CCOC(=O)c1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.3368706,7302 -203696,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1OC,0,0.20498584,13670 -203714,COc1ccccc1NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.1481362,17622 -203742,COc1ccccc1N1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.43344632,4788 -203746,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCOCC1,0,0.18232739,15176 -203755,COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.123222105,19421 -203772,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1,0,0.27917984,9534 -203784,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2C)c(C)n(C)c1C,0,0.4042914,5448 -203786,CN(Cc1ccco1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.105225645,20688 -203808,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(O)cc2)on1,1,0.62333316,1749 -203815,CC1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,0,0.14125182,18152 -203821,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCOCC1,0,0.33723253,7295 -203858,Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)on1,0,0.4459279,4522 -203867,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.3442817,7086 -203883,CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cc(OC)cc(OC)c3)c2)CC1,0,0.45182595,4381 -203885,CN(C(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)C1CCCCC1,0,0.18324336,15109 -203886,CC1CCCCC1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.2435341,11313 -203892,CC1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2N)CC1,0,0.14230503,18067 -203931,CC1Sc2ccc(S(=O)(=O)CCC(=O)N(C)Cc3ccco3)cc2NC1=O,0,0.12124407,19577 -203942,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1OCC,0,0.09724624,21179 -203952,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccc(C)cc1,0,0.16263857,16566 -203960,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c[nH]1,0,0.18252635,15160 -203964,COCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.22408108,12466 -203974,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,0,0.28131706,9442 -203992,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)n2[nH]1,0,0.19785003,14136 -203993,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(=O)n2[nH]1,0,0.16306454,16530 -204006,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.22916569,12153 -204008,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1,0,0.3120261,8180 -204014,Cc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.18731508,14843 -204015,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCc1ccccc1,0,0.17053331,15990 -204028,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCC3)ccc21,0,0.27410793,9767 -204034,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.21570969,12987 -204038,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(F)cc2Cl)c1C(=O)N1CCCC1,0,0.30019584,8652 -204041,COc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.21160449,13259 -204044,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.15048994,17455 -204047,CCOc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)cc1OC,0,0.26394293,10249 -204049,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1C,0,0.16927333,16078 -204068,COc1ccccc1CNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1,0,0.12676544,19165 -204076,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2cc(OC)ccc2Br)n(C)c(=O)n3C)CC1,0,0.2213421,12640 -204108,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(F)cc2)c(C)n1C,0,0.16575359,16326 -204114,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.15830502,16865 -204118,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1,0,0.13893692,18340 -204120,CCOc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.17575824,15645 -204124,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1F,0,0.18300447,15128 -204135,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.13378294,18677 -204139,CCc1ccc(C2=NN(CCC(=O)NCC3CCCO3)C(=O)CC2)cc1,0,0.1189529,19750 -204153,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCCCC3)c1)c1ccccc1O2,0,0.17861171,15435 -204160,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccco1,0,0.078030124,22290 -204177,O=C(NCc1ccco1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.23933414,11542 -204178,O=C(NCCc1ccccc1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.4241447,4995 -204180,CC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2ccccc2S1,0,0.2074575,13503 -204182,CC1CCCCN1S(=O)(=O)c1csc(C(N)=O)c1,0,0.14371791,17955 -204193,CCCNc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)oc2ccccc12,0,0.5521493,2654 -204194,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)ncn3n2)cc1,0,0.13588053,18542 -204219,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)cs2)c1-c1ccccc1,0,0.6088193,1893 -204220,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1,0,0.4286696,4902 -204232,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.15133296,17390 -204235,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(C)c1,0,0.2178671,12857 -204248,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1OC,0,0.22213165,12586 -204256,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc2CC1C,0,0.15673512,16992 -204276,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)Nc1cc(C)cc(C)c1,0,0.16784884,16184 -204277,CCOc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.19951548,14016 -204294,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1,0,0.49971277,3475 -204299,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)s1)CCO2,0,0.42612147,4956 -204315,O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.4045074,5440 -204328,CC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,0,0.2465971,11149 -204333,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1OC,0,0.19650638,14231 -204335,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.3675078,6435 -204337,CC1CC(C)CN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.16251089,16572 -204349,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.28641298,9232 -204355,CCOc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1,0,0.3166213,8012 -204360,Cc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)o1,0,0.43394703,4780 -204364,CCc1ccc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.19880816,14074 -204371,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(Cl)cc3)cc2CC1C,0,0.11676694,19904 -204375,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4cccc(F)c4)cc3[nH]c2=O)cc1,0,0.58829814,2168 -204426,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCCCC2)cc1C,0,0.1586562,16831 -204435,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.2231875,12519 -204462,Cc1cccc(CCNC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.22122823,12646 -204470,CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1,1,0.94336784,16 -204485,CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)c1,0,0.113432534,20143 -204496,CCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1,0,0.28702372,9207 -204518,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.11549229,19989 -204527,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.16553283,16345 -204528,O=C(NCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.22606611,12339 -204529,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccccc2F)CC1,0,0.44911444,4448 -204531,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC(C)C2)o1,0,0.112408794,20219 -204557,CC1CCC(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.2601591,10470 -204559,CCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.14145146,18134 -204568,COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21,0,0.6133524,1843 -204571,O=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.2737026,9789 -204573,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)ccc1Cl,0,0.6360575,1601 -204575,O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S,0,0.7114547,917 -204583,COC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.4526849,4354 -204585,COc1ccccc1Oc1ccnc2cc(Cl)ccc12,0,0.5950338,2065 -204592,O=C(O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1,0,0.35943902,6657 -204597,CC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1,0,0.25796747,10590 -204611,CCOC(=O)c1cc(-c2ccccc2)nc2nc(N(CC)CC)sc12,1,0.839046,241 -204626,CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(OC)cc1,0,0.08673509,21810 -204628,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1,0,0.0890185,21694 -204638,Cc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1,0,0.11454977,20049 -204653,Cc1ccc2nccc(C(=O)N3CCCC(Nc4ccc(C)c(C)c4)C3)c2c1,0,0.61895835,1788 -204657,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2ccccn2)C1,0,0.09782529,21146 -204662,COc1ccc(CNC(c2ccccc2)c2ccc(Cl)cc2)cc1,0,0.79296404,433 -204669,COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.23271199,11927 -204670,CN(CCCC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.081046455,22148 -204693,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)nc1,0,0.09478359,21353 -204704,Cc1ccc(N2CC(C(=O)NC3CCC(C)CC3)CC2=O)cc1,0,0.12921405,18987 -204711,CCCCc1nc2cc(C(=O)N3CCC(O)CC3)ccc2o1,0,0.07269602,22535 -204737,Cc1cc(Cl)c2oc(C(=O)N(C)Cc3nccn3C)c(C)c2c1,0,0.60238296,1973 -204748,CN(CCOc1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.11826513,19791 -204754,CC1(C)C(=O)NCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.23424925,11834 -204761,CCOC(=O)Cc1csc(NC(=O)c2c(C)noc2C)n1,0,0.16924958,16080 -204765,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.35487357,6797 -204766,CCOCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCC(C)C3C)ccc2c1=O,0,0.19163041,14579 -204800,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(C2CCCC2)CC1,0,0.42725235,4931 -204803,CCOc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.13715185,18465 -204810,CCCN1CCN(C(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.20147657,13890 -204819,CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1,0,0.22116971,12649 -204820,CCC1C(=O)NCCN1C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.05303636,23175 -204823,O=C(c1ccc(OC2CCN(CCCc3ccccc3)CC2)cc1)N1CCCC1,0,0.23208848,11966 -204829,CC(Cc1cnccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.21990614,12725 -204834,CC(C)n1cc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cn1,0,0.1499687,17487 -204837,CC(=O)c1cccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.1142821,20082 -204838,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,0,0.2198042,12730 -204866,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCc2ccc(=O)[nH]n2)C1,0,0.09208957,21505 -204873,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cc1,0,0.12158471,19554 -204888,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCCCC1,0,0.1438602,17946 -204889,CCOc1ccc(S(=O)(=O)NC2CCCCC2C)cc1,0,0.20696758,13538 -204891,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,0,0.18035844,15321 -204901,CSc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.39207575,5777 -204905,COc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)ccc1OC1CCN(C(C)=O)CC1,0,0.10932409,20415 -204910,Cc1cc(C)n(CCC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1,0,0.18443695,15019 -204911,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1,0,0.060789622,22966 -204914,Cc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.14953446,17511 -204917,CCc1noc(C)c1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.2801681,9497 -204927,COc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1,0,0.15628469,17041 -204928,COc1ccc(CCN2CC(C(=O)NCCc3cccnc3)CCC2=O)cc1,0,0.10623971,20634 -204942,Cc1cccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)c1,0,0.24499363,11240 -204951,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)o1,0,0.08393617,21980 -204974,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1OC,0,0.045612805,23316 -204985,Cc1nn(C)c(C)c1CN(C)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.09601499,21264 -204999,O=C(c1cc2c(ccc3ccccc32)o1)N1CCCCC1,0,0.5036152,3407 -205003,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.11743382,19853 -205024,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)cc1,0,0.19936052,14029 -205029,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cc(C)no2)cc1OC,0,0.06084554,22964 -205033,COc1cc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc(OC)c1OC,0,0.25205716,10858 -205037,COc1cccc(CNS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.1621217,16594 -205039,COc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1,0,0.31174242,8195 -205061,COc1ccc(OCc2cc(C(=O)NC(C)Cn3cncn3)no2)c(Cl)c1,0,0.33344626,7432 -205068,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccncc2)cc1,0,0.5875247,2180 -205075,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.1911676,14611 -205133,Cc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1C,0,0.17944224,15382 -205145,Cc1cccn2c(CNCCc3ccccn3)c(C(=O)N3CCOCC3)nc12,0,0.08672867,21812 -205155,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.112680666,20199 -205156,COc1cc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1OC,0,0.14227162,18069 -205197,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1OC,0,0.050483406,23230 -205219,Cc1nc(NC(=O)c2cc3ccccc3o2)ccc1Br,0,0.6253697,1716 -205228,COc1cc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)ccc1F,0,0.16875996,16124 -205237,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1,0,0.16861105,16137 -205245,CC(=O)c1cccc(OCC(O)CNCCOc2ccc(C)cc2)c1,0,0.34675184,7021 -205274,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,0,0.2018941,13858 -205280,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.14737584,17680 -205304,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nnc1-c1ccncc1,0,0.09825582,21105 -205315,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)cn3)cc2CC1C,0,0.09107217,21567 -205316,Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.15572986,17073 -205330,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.22299306,12533 -205331,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCCCCC2)C1,0,0.12341726,19409 -205337,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.12571055,19245 -205366,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2cc(C)ccc2C)cc1,0,0.18248306,15164 -205382,Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C(C)C)s1,0,0.12700269,19147 -205400,COc1ccccc1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14827004,17601 -205402,O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2,0,0.52683896,3043 -205422,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cc1,0,0.2554387,10704 -205423,O=S(=O)(c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.21698678,12916 -205426,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1,0,0.11117397,20308 -205451,O=C(CSc1nnnn1C1CCCC1)N1CCCCC1,0,0.08122687,22142 -205454,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c1,0,0.09278308,21462 -205459,O=C(CSc1nnc(-c2ccccn2)o1)Nc1cccc(Cl)c1,0,0.19546832,14292 -205496,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)c(C)c1,0,0.22412936,12464 -205515,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.10299051,20808 -205519,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.07454795,22459 -205526,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,0,0.36127403,6600 -205529,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.17125376,15940 -205533,Cc1csc(SCC(=O)Nc2ccccc2)n1,0,0.18976465,14685 -205551,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.13517475,18592 -205556,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc(OC)c1,0,0.091035746,21572 -205557,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(OC)c(OC)c1,0,0.16165537,16628 -205572,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.0549611,23131 -205576,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,0,0.08627172,21839 -205596,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccc(F)cc1,0,0.25070998,10947 -205607,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)s1,0,0.11448577,20056 -205612,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl,0,0.12603557,19226 -205645,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1OC,0,0.07601231,22392 -205646,COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2)cc1,0,0.16974302,16057 -205655,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1,0,0.24920301,11029 -205670,O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.13425197,18646 -205685,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1,0,0.15263253,17292 -205688,Cc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.10351637,20780 -205696,CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.118557565,19776 -205705,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)cc1OC,0,0.44859707,4462 -205734,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.09684676,21204 -205741,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.096871465,21202 -205743,O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1,0,0.08585128,21867 -205749,C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1O,0,0.5730231,2347 -205755,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl,0,0.113570504,20137 -205762,O=C(Nc1cccc(O)c1)c1cccc(NC(=O)c2cccs2)c1,0,0.40717342,5377 -205767,Cc1ccc(C(=O)NCCCNC(=O)COc2ccccc2Cl)cn1,0,0.11883474,19758 -205770,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1O,0,0.34068856,7200 -205773,Cc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,0,0.12690598,19153 -205790,Cc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.08305525,22022 -205795,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)nc1C,0,0.29936683,8689 -205800,CCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.115595646,19982 -205815,CN1CCN(C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1,0,0.12811415,19068 -205826,CCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC,0,0.26150474,10387 -205834,O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccccc1,0,0.13132556,18821 -205839,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCC1,0,0.10824873,20491 -205851,CC1CCCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)C1,0,0.12293125,19449 -205860,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.1578344,16905 -205869,COc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1,0,0.12809163,19071 -205871,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3F)cn2)cc1,0,0.45447496,4315 -205891,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19174096,14569 -205892,CC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NCc1ccc(F)cc1,0,0.17589426,15636 -205893,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12683356,19160 -205905,COc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.077654846,22313 -205914,O=C(NNC(=O)c1ccco1)Nc1ccccc1,0,0.18166885,15221 -205918,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)CC1,0,0.19959171,14006 -205942,COc1ccc(/C=C/C(=O)NC(=S)N2CCOCC2)cc1,0,0.11573569,19974 -205964,Cc1ccccc1OCC(=O)Nc1ccccc1NC(=O)c1ccco1,0,0.3417416,7163 -205974,Cc1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.1405393,18209 -205982,COc1ccc(CCN2CC(C(=O)NCCN3CCOC3=O)CCC2=O)cc1,0,0.10112045,20938 -205993,Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.25029323,10966 -206027,O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C1CCCCC1,0,0.097465575,21168 -206030,CCn1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15204073,17341 -206034,O=C(NCCN1CCCCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.18024091,15332 -206056,O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCC1,0,0.31425837,8099 -206070,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.08387245,21986 -206071,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.082750365,22056 -206082,COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.2313507,12017 -206113,COc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1,0,0.15014769,17477 -206127,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.078633554,22264 -206143,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.080472775,22174 -206160,CCOC(=O)C1CCCN(C(=O)c2cc(COc3ccc(C)nc3)on2)C1,0,0.15836029,16860 -206172,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1,0,0.0836525,22001 -206192,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCC(=O)N(C2CC2)C1,0,0.13374178,18683 -206193,Cc1ncoc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.50808865,3337 -206201,CC(NC(=O)COC(=O)c1cccs1)c1ccccc1,0,0.13953651,18289 -206203,CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccco1,0,0.28766617,9183 -206218,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)cc2C)cc1,0,0.1749175,15701 -206227,COc1ccccc1NC(=O)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.21985187,12727 -206232,CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)cc1,0,0.46205056,4169 -206235,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.12527867,19277 -206237,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N,0,0.20904729,13410 -206239,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccccn1,0,0.12865546,19028 -206242,COc1ccccc1-c1noc(CCCC(=O)NC2CCCCC2)n1,0,0.13896607,18339 -206246,CCOc1cc(-c2noc(CCC(=O)NC3CCCCC3)n2)ccc1OC,0,0.093665674,21419 -206252,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16641563,16285 -206293,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1,0,0.2145464,13071 -206314,COc1ccc(OCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.1016582,20898 -206319,CCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16526763,16364 -206346,NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.1410214,18167 -206371,CCOc1ccc(C(C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07579962,22405 -206379,CCOc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.53841764,2876 -206382,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.26157758,10381 -206383,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.07489574,22440 -206426,CCN(CC)CCCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccoc1C,0,0.11053712,20355 -206444,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NCC2CCCO2)cc1,0,0.14547063,17827 -206450,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.1189448,19751 -206458,CC1CCC(NC(=O)C2CCN(c3c4c(nc5ncnn35)CCC4)CC2)CC1,0,0.16842563,16144 -206466,CCCC(C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.058982074,23025 -206489,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC,0,0.11698128,19883 -206517,COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(OC)c1,0,0.2430231,11335 -206532,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1,0,0.13647383,18511 -206568,Cc1nn(Cc2c(F)cccc2Cl)c(=O)c2ccccc12,0,0.45192766,4379 -206580,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(N(C)C)cc1,0,0.46726918,4073 -206588,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1C,0,0.5117322,3289 -206596,Cc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)cc1,0,0.23826645,11606 -206603,CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.24044873,11481 -206613,CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.16187592,16613 -206634,O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c([N+](=O)[O-])c1,0,0.17655863,15579 -206662,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1Cl)OCCN2C,0,0.22053102,12683 -206670,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.37504435,6217 -206671,CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1,0,0.24784133,11091 -206693,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.16019242,16731 -206702,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)c3C2=O)CC1,0,0.17404273,15771 -206707,Cc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)ccc1Br,0,0.5561775,2605 -206728,Cc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1ccco1,0,0.44812033,4473 -206730,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F,0,0.15639043,17028 -206736,O=C1Nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2NC1CSCc1cccc(F)c1,0,0.51583195,3225 -206741,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2F)CC1,0,0.22567515,12361 -206745,Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O,1,0.8235449,296 -206763,COc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.33436382,7399 -206779,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.05270032,23188 -206785,CCCc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.2668273,10097 -206787,Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.19894317,14061 -206799,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.18332365,15102 -206806,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C2=O)cc1,0,0.23449019,11822 -206823,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccccc1F,0,0.16428016,16443 -206848,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCCC1,0,0.35757995,6719 -206858,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.258624,10554 -206900,CCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2994145,8687 -206901,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21,0,0.21574643,12984 -206906,CC(NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)C(C)C)c1ccccc1,0,0.25138736,10898 -206930,Cc1ccc(C(=O)CCC(=O)NCc2ccccc2)cc1,0,0.17431182,15753 -206954,COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.1306904,18869 -206965,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)cc1,0,0.2697397,9946 -206980,CCOCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.16429673,16441 -206981,O=C(N/C(=C/c1ccc(F)cc1)C(=O)N1CCCC1)c1ccccc1,0,0.16007176,16739 -207003,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCC2CCCO2)CC1,0,0.16705172,16243 -207024,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1,0,0.25336465,10793 -207030,C[C@@H](CN=[N+]=[N-])CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.08808148,21738 -207040,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)ncn3n2)cc1,0,0.43146816,4837 -207056,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1,0,0.33857182,7256 -207091,CC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1,0,0.1211966,19579 -207092,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4OC)CC3)n2)cc1,0,0.48031422,3826 -207099,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.08290368,22036 -207125,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1,0,0.16783941,16188 -207134,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.25980693,10484 -207142,CC1=C(C(=O)Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)SCCO1,0,0.073435925,22508 -207149,CCOC(=O)N1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.1630501,16531 -207168,CC(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C)c1ccccc1,0,0.2167418,12929 -207182,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccc(OC)c1,0,0.083133586,22018 -207190,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCC1,0,0.08302841,22025 -207195,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1,1,0.476914,3886 -207207,O=S(=O)(NC1CCCCC1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,0,0.457664,4252 -207209,CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3215674,7832 -207212,CCc1nn(CC(=O)NCCCN(C)Cc2ccccc2)c(=O)c2cc3sc(C)cc3n12,0,0.20954254,13382 -207213,O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)N1CCC2(CC1)OCCO2,0,0.11413728,20096 -207234,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(Cl)cc3)c21,0,0.42099783,5068 -207254,COC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1,0,0.16304283,16532 -207256,CC(=O)Nc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.14531858,17837 -207264,CCC1CCC(C(=O)NC(C(=O)NCCN2CCOCC2)C(C)C)CC1,0,0.09105404,21570 -207272,CCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.19387417,14411 -207282,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(C)cc2)c(C)n(C)c1C,0,0.23251744,11938 -207297,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3Cl)o2)cc1,0,0.4114199,5275 -207300,CC(C)(C)n1nc2c(c1NC(=O)c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.2587348,10546 -207306,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1)C(=O)CO2,0,0.10136781,20915 -207313,CCOC(=O)Cc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1,0,0.3089974,8303 -207326,Cc1c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.41446862,5207 -207327,CC1CCN(Cc2c(C(=O)N/N=C/c3ccccc3O)nnn2-c2nonc2N)CC1,0,0.5537835,2636 -207333,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,0,0.13672927,18491 -207338,CCOC(=O)C1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.08973942,21646 -207342,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21,0,0.27673033,9650 -207353,CCOC(=O)C1CCCN(C(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)C1,0,0.09324963,21439 -207360,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCCC2)cc1Cl,0,0.24697667,11132 -207363,CCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.20043497,13944 -207382,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3c(F)cc(F)cc3Br)sc2n1,0,0.8391353,240 -207390,COc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.33312646,7444 -207393,COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.13844147,18376 -207395,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1,0,0.2612145,10409 -207424,O=C(NC1CCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21608175,12967 -207436,COc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)c1,0,0.53904366,2868 -207448,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1,0,0.20691866,13546 -207454,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.31335703,8127 -207469,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(CC)c2ccccc2S3)CC1,0,0.27564174,9692 -207475,COCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.09270747,21466 -207483,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1,1,0.70759726,939 -207485,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21,0,0.1992853,14033 -207494,Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nccn12,0,0.05982081,23002 -207518,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1,0,0.21533285,13022 -207520,Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2)c1CN1CCOCC1,0,0.23145835,12012 -207526,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.10812086,20505 -207529,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.21739958,12884 -207531,COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1,0,0.32819122,7608 -207540,CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.1595696,16769 -207572,CCc1nn(CCCC(=O)Nc2ccc(C)cc2C)c(=O)c2cc3occc3n12,0,0.23689699,11685 -207587,O=C(NCCc1ccccc1)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.20558895,13630 -207591,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.1079218,20517 -207594,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCCCC4)CC3)cc2CC1C,0,0.07614098,22385 -207603,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1C,0,0.23165962,12003 -207605,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.3201018,7887 -207617,CCn1c(C(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)cc2sccc21,0,0.22090785,12663 -207625,COc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(OC)c1,0,0.13950697,18296 -207630,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1,0,0.2320459,11969 -207634,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(F)cc3)cc21,0,0.32772085,7627 -207670,COc1cc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc(OC)c1OC,0,0.08667064,21818 -207673,CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)CC1,1,0.15539424,17096 -207676,Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1,0,0.074228436,22473 -207702,CC1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,0,0.08223624,22088 -207712,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1OCC,0,0.4993781,3485 -207715,COc1ccc(CNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.44358718,4573 -207716,CCCN1CCN(C(=O)c2ccc(CS(=O)c3ccc(F)cc3)o2)CC1,0,0.15440701,17162 -207721,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(F)c3)o2)n[nH]1,0,0.208984,13414 -207758,CC1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.10635883,20625 -207761,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.19044778,14650 -207768,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19135223,14602 -207779,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1OC,0,0.17660893,15574 -207786,CCC(C(=O)NCCCN1CCCC1=O)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.1253372,19271 -207799,Cc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.15147595,17372 -207824,COc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OC,0,0.09062553,21599 -207834,CCc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.20997302,13363 -207864,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(F)cc4F)CC3)n2)cc1,0,0.34447747,7081 -207870,Cc1cc2c(cc1S(=O)(=O)N1CC(C)CC(C)C1)OCC(=O)N2,0,0.2900732,9097 -207873,CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3)c2O1,0,0.1548311,17128 -207882,Cc1c(Cl)cccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1,0,0.12365601,19394 -207888,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccnc1)CC(C)O2,0,0.08220736,22091 -207891,CCC(C(=O)Nc1ccccc1Cl)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.1926263,14497 -207894,CCOC(=O)c1c(S(=O)(=O)Nc2ccccn2)c(C)n(C)c1C,0,0.21088788,13304 -207899,COc1ccccc1-c1nnc(SCC(=O)N2CCCC2)o1,0,0.093621135,21423 -207901,COc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1OC,0,0.3912908,5798 -207914,Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)o1,0,0.6553872,1396 -207916,Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O,1,0.8539023,188 -207918,COc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.15830664,16864 -207925,Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2ccncc2)c1,0,0.7201591,863 -207934,COc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.20791215,13481 -207957,Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O,0,0.45267093,4355 -207958,c1ccc2c3c([nH]c2c1)CCNC3,0,0.25608578,10664 -207962,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.37192613,6302 -207968,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.16830938,16151 -207995,CC(CNC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1,0,0.09268858,21467 -207997,CC(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.15201516,17346 -208011,O=C(NCc1ccc(Cl)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.13429655,18644 -208034,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5479213,2723 -208041,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)CC(C)O2,0,0.107074514,20580 -208050,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCCCC1,0,0.25163993,10879 -208074,Cn1nc(C(=O)Nc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.32550228,7700 -208075,COc1ccc(-n2ccn(CC(=O)Nc3ccccc3OC)c(=O)c2=O)cc1,0,0.28240716,9393 -208081,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCCc1ccc(Cl)cc1,0,0.1581881,16878 -208092,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1,0,0.28110662,9448 -208116,CC(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.17285597,15856 -208118,Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.15964276,16766 -208124,O=C(Nc1ccccc1Cl)c1cc2c(=O)n3ccccc3nc2s1,1,0.8873234,90 -208131,COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)n2)cc1,0,0.38765013,5902 -208173,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.123248115,19419 -208174,Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)OCC(=O)N2,0,0.25913924,10528 -208177,CC(C)Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.2745977,9743 -208193,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3C)C2)C1,0,0.17519517,15679 -208214,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1,0,0.085539915,21884 -208222,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccc(F)cc1,0,0.19746108,14169 -208223,Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.76344347,586 -208228,CCN(c1cccc(C)c1)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.35382313,6827 -208230,CCCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1,0,0.40694043,5381 -208254,CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(F)c(F)c4)n3n2)CC1,0,0.07783379,22303 -208268,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCC(C)CC3)n2n1,0,0.13200693,18783 -208274,Cn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13258842,18735 -208280,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.1175363,19848 -208300,O=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.2447136,11255 -208311,Cc1c(C(=O)N(Cc2ccccc2)C(C)C)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.25417697,10756 -208336,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc(F)cc2)cc1,0,0.18173055,15214 -208382,c1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.3070806,8365 -208383,CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.19715697,14186 -208406,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15293923,17275 -208419,Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.6283193,1688 -208422,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.27076375,9903 -208425,Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1,0,0.41543046,5188 -208426,COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,0,0.43145442,4839 -208427,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.15768944,16917 -208434,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.095149755,21325 -208453,Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCCC4)cc32)cc1,0,0.33707184,7298 -208465,CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)cc1,0,0.7896195,448 -208468,Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.2791146,9537 -208501,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCc2ccccc2C1,0,0.6576367,1377 -208530,CCOC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.1254435,19262 -208542,COc1ccccc1N1CCN(C(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.17697725,15548 -208546,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCOc4ccc(Cl)cc43)ccc2N1,0,0.32502782,7719 -208562,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)C1,0,0.06580349,22805 -208565,COc1ccc(OC)c(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.19768733,14146 -208571,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cc(F)ccc1F,0,0.21130753,13277 -208572,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.46569517,4106 -208594,CCOc1cc(-c2sc(Nc3ccc(CC)cc3)n[n+]2-c2ccccc2)ccc1OC,0,0.6738057,1222 -208600,CC(C)n1cc(NC(=O)COc2ccccc2Cl)cn1,0,0.27040026,9920 -208601,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1,0,0.19528809,14300 -208605,O=C(Nc1ccc(Cl)cc1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.27641034,9665 -208620,COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.08463847,21940 -208624,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1,0,0.12418701,19355 -208626,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.13912117,18324 -208627,Cc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1,0,0.31483817,8077 -208635,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1,0,0.18098913,15280 -208638,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)N1CCN(c2ccccc2)CC1,0,0.30919874,8295 -208642,COc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.09956115,21036 -208643,O=C(NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1,0,0.20256254,13815 -208680,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.21406168,13103 -208685,O=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.14304881,18006 -208694,O=C(CCc1cccc(Cl)c1)N1CCCC(Nc2ccccc2)C1,0,0.1726535,15864 -208728,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)cn1,0,0.073069826,22523 -208756,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCC1,0,0.14253916,18046 -208765,Cc1nc(C(C)NC(=O)c2cc(COc3ccc(C)c(C)c3)on2)c(C)s1,0,0.41912502,5104 -208784,CCC(C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1,0,0.13769552,18430 -208792,CCN1CCN(C(=O)CCc2nnc(CCc3ccc(OC)cc3)o2)[C@@H](C)C1=O,0,0.1474161,17678 -208804,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1,0,0.11404096,20104 -208810,COCc1ccc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)o1,0,0.20064262,13931 -208813,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCSCC1,0,0.4282287,4911 -208839,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0,0.19488677,14333 -208844,O=C(c1cc2ncccn2n1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.15123835,17399 -208857,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,0,0.0820338,22106 -208860,O=C(CCC1CCCN(C(=O)c2cccc(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.1530863,17260 -208868,Cc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1C,0,0.46393767,4139 -208873,N/C(=N\OC(=O)CSc1ccccc1)c1ccncc1,0,0.21381362,13116 -208874,COC(=O)Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.15267383,17289 -208909,C#Cc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1,0,0.23532517,11782 -208926,COc1ccc(OCc2cc(C(=O)N3CCCCCC3)no2)c(Cl)c1,0,0.4945418,3573 -208946,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccc(F)cc1,0,0.15212423,17332 -208962,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCC(C)CC3)cc2CC1C,0,0.039749023,23373 -208967,CC1CCC(C(=O)NC(C(=O)Nc2ccccn2)C(C)C)CC1,0,0.09779765,21151 -208968,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,1,0.811399,353 -208972,COc1ccc(OC)c(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1,0,0.18793416,14805 -208992,CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.18555087,14953 -208994,CCCCc1nc2cc(C(=O)N3CCC(OCCOC)CC3)ccc2o1,0,0.07343119,22510 -208998,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.44105706,4632 -209003,COc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.47637632,3898 -209016,COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1,0,0.32011646,7885 -209023,COc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1Cl,0,0.6584014,1370 -209053,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3C)cc21,0,0.11422161,20088 -209059,COc1ccc(C)cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.11208189,20240 -209071,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.049722966,23242 -209078,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cnn(C)c2C)CC1,0,0.1281445,19064 -209105,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.26022542,10465 -209108,O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.15049826,17454 -209110,Cc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.23954685,11535 -209129,O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)Nc1ccccc1F,0,0.3664519,6465 -209130,Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.20248078,13819 -209164,COC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1,0,0.318377,7947 -209172,O=C(c1nc2ccc(Cl)cn2c1CN1CCC(O)CC1)N1CCc2ccccc2C1,0,0.4560163,4287 -209177,CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.40942857,5315 -209181,CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Cl)ccc3O)nnn2-c2nonc2N)CC1,0,0.629977,1672 -209185,O=C(CCC(=O)N1CCCCC1)Nc1ccc(Cl)c(Cl)c1,0,0.24078499,11462 -209203,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1,0,0.40170416,5511 -209212,Cc1ccc2nccc(C(=O)N3CCCC(N4CCN(c5ccc(F)cc5)CC4)C3)c2c1,0,0.4674883,4068 -209215,O=C(NCCn1cccn1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08282238,22044 -209218,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.10285446,20819 -209220,Cc1cccc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c1,0,0.04593359,23311 -209223,Cc1noc(C)c1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.27552333,9697 -209235,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.07465327,22455 -209263,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.23276995,11923 -209286,COc1ccc(CCN2CC(C(=O)NC3CCOCC3)CCC2=O)cc1,0,0.09632069,21242 -209320,COc1ccc(S(=O)(=O)NCCCN2CCCC2=O)c(OC)c1,0,0.08124655,22141 -209327,Cc1cccc(-n2ncc3c2CCCC3NC(=O)Cc2c(C)noc2C)c1C,0,0.48593694,3726 -209341,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1,0,0.073065884,22524 -209342,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc4nccnc4c3)C2)c(C)c1,0,0.23893532,11566 -209343,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)CC1,0,0.06580931,22804 -209356,O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1CCOCC1,0,0.121599436,19551 -209379,CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC1,0,0.07684135,22356 -209389,CCCc1ccc2oc(C(=O)N(C)Cc3cnccn3)c(C)c2c1,0,0.34921128,6954 -209399,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.18323174,15112 -209414,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.10346551,20783 -209420,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.08242453,22075 -209425,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.21723627,12893 -209437,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.07095432,22611 -209438,CCc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1,0,0.6997057,1001 -209442,C=CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.12955125,18960 -209446,CCCCc1nc2cc(C(=O)NCc3ccccn3)ccc2o1,0,0.086042404,21854 -209450,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccccc3)CC2C)no1,0,0.5689546,2403 -209460,CCC1C(=O)NCCN1C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.24337442,11320 -209474,CCCN1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.29586926,8833 -209484,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.079778634,22217 -209487,CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.0573481,23063 -209503,Cc1cccc(CC(C)NC(=O)c2cc(COc3ccc(F)cc3F)on2)n1,0,0.32113573,7855 -209519,COC(=O)c1ccc2c(CCO)c[nH]c2c1,0,0.20318377,13769 -209552,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.153148,17256 -209555,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(C)cc(C)c1,0,0.09956952,21034 -209562,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1,0,0.08319224,22015 -209593,Cc1ccc2nc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)cn2c1,0,0.30884373,8310 -209602,COc1cccc(CCC(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.08870003,21712 -209606,CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1,0,0.16115688,16663 -209613,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)c1F,0,0.10448839,20720 -209614,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O,0,0.138562,18366 -209618,C[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1,0,0.15134743,17388 -209660,CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1,1,0.67886806,1185 -209667,Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(C)CC4)cc32)c1,0,0.50521827,3374 -209669,Cc1cccc(CN2CCOCCS2(=O)=O)c1,0,0.10709812,20576 -209694,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C(=O)O)c1OC,0,0.30226302,8569 -209702,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1,0,0.34869426,6970 -209728,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1,0,0.4715298,3988 -209732,Cc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1,0,0.13561335,18560 -209740,O=C1CN(C(=O)NCC(=O)N2CCCC2)c2ccccc2N1,0,0.07111555,22603 -209756,O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccco1,0,0.50479144,3385 -209771,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1,0,0.12676749,19163 -209789,O=C(COc1cccc(C(F)(F)F)c1)Nc1cccnc1,0,0.12716645,19137 -209802,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1,0,0.2209199,12662 -209818,N/C(=N\OC(=O)CCC1CCCC1)c1ccc(Br)cc1,0,0.16255806,16570 -209837,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.066478446,22772 -209838,COc1cccc(CC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.050482113,23231 -209842,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,0,0.0949671,21339 -209848,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1,0,0.12566493,19250 -209857,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccco2)CC1,0,0.22724733,12267 -209860,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1,0,0.22194546,12596 -209866,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.094484046,21367 -209869,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1cccc(F)c1,0,0.06186241,22936 -209896,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1,0,0.0625075,22921 -209907,CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1,0,0.2495837,11001 -209916,O=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccco1,0,0.47516513,3924 -209920,CC1CCCCC1NC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.048970815,23253 -209947,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.08003837,22203 -209948,CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2O1,0,0.04833618,23270 -209955,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC,0,0.091814496,21523 -209973,O=S(=O)(/N=C(/Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1,0,0.2824666,9390 -209974,O=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1,0,0.4600922,4204 -209975,COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N,1,0.5647517,2470 -209986,O=C(Oc1ccc2ccc(=O)oc2c1)c1ccco1,0,0.29911795,8699 -209997,CC(C)c1ccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.110592484,20351 -210026,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1,0,0.1262461,19206 -210029,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1,0,0.11937588,19721 -210043,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.041765504,23351 -210044,COC(=O)c1sccc1NC(=O)c1c(Cl)cnn1C,0,0.24532403,11224 -210077,CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.25774413,10603 -210127,Cc1nn(C)cc1S(=O)(=O)Nc1ncccn1,0,0.104966,20696 -210133,CCOC(=O)c1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.10711587,20575 -210134,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)s1,0,0.10917606,20421 -210142,CCCCc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.13067973,18870 -210156,CSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.0943173,21375 -210169,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1,0,0.66874355,1263 -210172,O=C(CNC(=O)c1ccccc1)OCCCOC(=O)CNC(=O)c1ccccc1,0,0.17137836,15934 -210179,CCc1ccc(C(=O)NNC(=O)c2ccc(=O)n(C)n2)cc1,0,0.12662098,19177 -210208,C=CCn1c(C)nnc1SCC(=O)Nc1nccs1,0,0.19451663,14359 -210211,COc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(OC)c1,0,0.116069816,19951 -210219,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccco1,0,0.07960449,22222 -210230,CC(Oc1ccccc1)C(=O)NC1CCCCCCC1,0,0.21539292,13018 -210266,CCn1c(SCC(=O)NC2CCCCC2)nnc1C(CO)NC(=O)c1ccccc1,0,0.095515616,21301 -210277,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.19620934,14247 -210296,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.124513015,19330 -210315,Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.069997445,22646 -210319,O=C(Nc1ccon1)c1ccc(Br)s1,0,0.29894775,8707 -210329,O=C(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.120420724,19650 -210330,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.12366377,19393 -210346,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(C2CC2)s1,0,0.39513367,5707 -210348,Cc1occc1C(=O)Nc1sccc1C(N)=O,0,0.22463317,12427 -210353,O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.16405459,16458 -210357,Cc1cc(Cl)c(S(N)(=O)=O)cc1OCC(=O)NC1CCCCC1,0,0.128012,19079 -210365,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl,0,0.50961363,3311 -210377,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1,0,0.23471335,11813 -210390,CCOc1ccccc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.09633704,21240 -210400,COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.11701898,19880 -210413,CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.21096653,13299 -210414,O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1,0,0.19757834,14153 -210420,COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.33303013,7448 -210440,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.071257934,22599 -210441,CCOc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.16724543,16230 -210450,CCOC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.27288043,9820 -210461,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.18739502,14839 -210487,CCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1,0,0.14725411,17688 -210507,CC(C)n1c(SCC(=O)Nc2nncs2)nnc1C1CC1,0,0.108309776,20484 -210508,CCCc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.17175503,15910 -210509,CCc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.14451863,17886 -210511,CCn1c(SCC(=O)NC2CC2)nnc1C(C)Oc1ccccc1,0,0.07794643,22295 -210516,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1,0,0.08047078,22176 -210517,COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1C#N,0,0.27626038,9672 -210536,CCN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.054990903,23129 -210552,CCCC(C)CO,0,0.20029208,13960 -210576,COc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.18516465,14974 -210591,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.42831296,4909 -210593,CCn1c(SCC(=O)NCc2ccco2)nnc1C1CCCC1,0,0.092433356,21485 -210601,C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.15082832,17429 -210616,CCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)n1CC,0,0.19470601,14348 -210617,CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(OCC)c1,0,0.09103505,21573 -210630,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,0,0.073157154,22519 -210653,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2CCN(C(C)=O)CC2)cc1,0,0.08781798,21746 -210669,Cc1ccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)cc1,0,0.10752818,20553 -210673,O=C(COc1ccc(F)cc1)Nc1nc2c(s1)CCCC2,0,0.35761312,6718 -210694,COC(=O)c1cccc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1,0,0.16327082,16517 -210701,CC1=C(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)OCCO1,0,0.1650351,16394 -210713,O=C(c1cccs1)N1CCCC(CO)(CCc2ccccc2)C1,0,0.22770996,12245 -210722,Cc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1,0,0.14141725,18139 -210727,CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1,0,0.14551637,17821 -210745,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccc3)c2)CC1,0,0.20204827,13848 -210781,COc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1OC,0,0.50255215,3424 -210785,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.4410313,4634 -210787,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.15237336,17311 -210793,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.051207326,23212 -210804,CCn1cc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cn1,0,0.3878912,5895 -210823,COc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)c2ccccc2)cc1,0,0.1974266,14172 -210826,CC(OC(=O)C1CCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.07989183,22210 -210835,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1C,0,0.14107497,18163 -210842,O=C(OCC(=O)c1cccc2ccccc12)c1ccc(CO)cc1,0,0.4519881,4376 -210851,CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.44225147,4597 -210853,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21881789,12799 -210858,N/C(=N\OC(=O)c1cccc(F)c1)c1ccccn1,0,0.19443052,14366 -210868,CCC(C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1,0,0.24076293,11464 -210871,C[C@H](NC(=O)CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1,0,0.10101158,20945 -210878,CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,0,0.54750824,2733 -210880,Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.32762256,7629 -210885,C=CCn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.23184443,11986 -210904,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1[N+](=O)[O-],0,0.19333236,14446 -210911,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(F)c1,0,0.11962493,19701 -210925,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.098373756,21100 -210930,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccnc1,0,0.74475914,713 -210933,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.49240282,3619 -210973,O=C(NNC(=O)c1ccccc1C(=O)O)c1cc2ccccc2o1,0,0.12660547,19179 -210986,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.1652643,16365 -211008,CCCCc1c(O)nc(SCC(=O)Nc2ccc(C)cc2)n(-c2ccc(OC)cc2)c1=O,0,0.39047137,5816 -211014,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.057585154,23059 -211017,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.09596153,21272 -211018,Cc1cccc(NC(=O)CNC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1C,0,0.04806914,23275 -211019,CC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1,0,0.04512088,23322 -211029,O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.0401632,23369 -211030,CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.048701134,23260 -211036,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(Br)cc1,0,0.2526509,10832 -211070,O=C(O)c1ccc(Nc2nc3ccc(Cl)cc3[nH]2)cc1,0,0.51719254,3205 -211071,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc(CCC(=O)O)c1=O,0,0.07626329,22381 -211086,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(Cl)c(C)c1,0,0.25853488,10558 -211089,O=C(N/N=C\c1ccc[nH]1)c1cncc(Br)c1,0,0.3007791,8629 -211092,C/C(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)=N\NC(=O)c1ccccn1,0,0.34964597,6937 -211113,CCOc1cc(C(=O)N2CCC(CC3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC,0,0.48990923,3657 -211120,Cc1ccccc1C(=O)N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,0,0.59574914,2053 -211129,COc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.113253124,20157 -211131,COc1cc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.23089568,12049 -211132,O=C(/C=C/c1ccccc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.21918093,12782 -211144,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)N1CCOCC1,0,0.04039604,23365 -211153,COc1ccccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.17633823,15601 -211154,Cc1cc(C)c(NC(=O)COC(=O)C2CCC2)c(Cl)c1,0,0.0841593,21966 -211170,CSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.037779663,23385 -211222,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.06339292,22890 -211226,CSCCC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.19257584,14499 -211233,Cc1cccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c1O,0,0.14066823,18199 -211238,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ncccc3C)cc2)CC1,0,0.08377795,21990 -211268,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4sc(C)nc4C)C3)ccc2c1,0,0.37491173,6223 -211274,COc1cccc(OCc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)c1,0,0.31736106,7984 -211319,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccnc1Cl,0,0.20085078,13927 -211322,Cc1noc(C)c1COc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1,0,0.14003764,18247 -211335,CCN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.10816906,20502 -211350,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.08794432,21742 -211354,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccc2c(c1)CCC2,0,0.20045249,13942 -211374,Cc1cc(C)c(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)o1,0,0.26693988,10090 -211389,CC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.19589955,14263 -211393,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.18632247,14915 -211395,COc1ccccc1C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)N(C)C,0,0.37181824,6307 -211402,O=C(Nc1nnc(SCc2ccccc2F)s1)C1=COCCO1,0,0.26602364,10137 -211404,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1F,0,0.12636064,19197 -211405,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCO2,0,0.33624727,7324 -211409,Cc1ccc(C)c(C(=O)C(C)OC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c1,0,0.20109469,13911 -211413,O=C(Cc1ccccc1F)NNC(=O)c1ccncc1,0,0.06741441,22734 -211428,Cc1cccnc1CCNCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn12,0,0.25724906,10621 -211443,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)CC1,0,0.24361122,11307 -211444,Cc1c(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)oc2ccccc12,0,0.24926427,11025 -211448,CC12CCC(=O)N1C(C(=O)Nc1ccc(Br)cc1Cl)CS2,0,0.15478267,17134 -211453,Cc1ccccc1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.11740366,19857 -211456,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CSc2ccccn2)cc1,0,0.2256582,12364 -211470,CCOc1ccccc1C(=O)NCC(=O)NCCCSc1ccccc1,0,0.13414596,18654 -211477,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NC1CCCc2ccccc21,0,0.16064264,16698 -211481,O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc(Br)c1)c1ccco1,0,0.1520239,17344 -211483,CCn1ccnc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.1447135,17873 -211487,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O,0,0.27038887,9921 -211521,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.14351675,17978 -211549,CCNC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.064600855,22847 -211570,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1C,0,0.111537375,20281 -211576,COc1ccc(Cc2nc3ccc(C(=O)NCCn4ccnc4C)cc3o2)cc1OC,0,0.26918787,9968 -211587,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCC(C)CC1,0,0.1579313,16897 -211601,COc1ccc(CC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.08337025,22005 -211613,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)c1C,0,0.14294715,18013 -211618,O=C(NCc1cc(F)ccc1F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.07140221,22591 -211620,COc1ccccc1CN1CC(C(=O)N(C)CCCn2nc(C)cc2C)CCC1=O,0,0.057339873,23064 -211624,CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.20322375,13766 -211627,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.071865514,22571 -211631,CSc1ccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)cc1,0,0.1227565,19468 -211639,Cc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.14813684,17621 -211645,O=C(CCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NC1CC1,0,0.13212729,18773 -211653,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1,0,0.0984831,21086 -211662,CC(=O)NCCC1CCCCN1C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.3844318,5975 -211667,O=C1CCC(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)=NN1,0,0.12882732,19014 -211682,CSc1ccccc1OCc1cc(C(=O)N2CCCC(C)C2)no1,0,0.104247294,20741 -211693,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCSCC1,0,0.1837344,15068 -211699,Cc1cc(Cl)c2oc(C(=O)N(C)CC3CCOCC3)c(C)c2c1,0,0.55926055,2554 -211712,COc1ccc2cc(C(=O)C3CCCN(C(=O)C4=NN(C)C(=O)CC4)C3)ccc2c1,0,0.23436187,11829 -211719,COC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2cccc3cccnc23)on1,0,0.33889937,7247 -211720,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)CC1,0,0.1639998,16462 -211726,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCC(OC)C2)no1,0,0.42597386,4960 -211737,COCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)o1,0,0.3646008,6517 -211746,CCn1c(=O)c(CCC(=O)N2CCN(c3ccccn3)CC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21,0,0.23676763,11693 -211750,Cc1ccc(-c2csc(NCCn3c(C(F)(F)F)nc4ccccc43)n2)cc1,0,0.74175966,731 -211763,CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.23372851,11866 -211771,CCOc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.16811368,16171 -211775,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OCC,0,0.24717258,11125 -211792,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.092234306,21495 -211794,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)CC1,0,0.11736261,19861 -211799,CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1OCC,0,0.19999899,13979 -211801,COc1ccc(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.10108234,20940 -211806,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.117865816,19817 -211828,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(Br)cc1,0,0.08208514,22100 -211832,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.20392208,13728 -211836,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Br)s2)c(=O)[nH]c1=O,0,0.1760947,15621 -211842,CC(C)c1ccc(NC2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)cc1,0,0.28283232,9375 -211849,COc1ccc(OCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.15432312,17169 -211860,O=C(NCCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.30284753,8538 -211862,COc1ccc2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1,0,0.15432498,17168 -211879,CCCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18148534,15234 -211880,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)cc1OCC,0,0.37549412,6207 -211907,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1cccc(C(F)(F)F)c1,0,0.117341466,19863 -211915,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CN2CCOC2=O)cc1,0,0.11133171,20298 -211922,CCOc1ccccc1C(=O)NCC(=O)OCCOc1cccc(Cl)c1,0,0.23242848,11947 -211925,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n1,0,0.22347596,12505 -211929,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.13580348,18546 -211963,O=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.15777808,16911 -211964,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.14400098,17931 -211971,CC(C)c1ccc(NC2CCCN(C(=O)CC3CCCC3)C2)cc1,0,0.17119357,15945 -211973,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,0,0.2675354,10061 -211974,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1,0,0.14807339,17628 -211983,COc1ccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c(OC)c1,0,0.0869201,21799 -211994,O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CCCCC1CCO,0,0.49360803,3594 -212001,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C4CC4)on3)C2)CC1,0,0.28722116,9199 -212006,C/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.19891068,14063 -212009,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc(OC)c2)on1,0,0.664612,1307 -212013,Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1,0,0.16164954,16630 -212018,COCCC1CCCCN1C(=O)c1cc(COc2cccc(C(C)=O)c2)on1,0,0.2413148,11432 -212027,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCO2)cc1,0,0.1258715,19236 -212042,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCC1,0,0.074471116,22464 -212048,COc1cc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)ccc1F,0,0.38041604,6080 -212062,COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(C)o1)CC2,0,0.41277295,5235 -212076,COc1ccc(CCN2CC(C(=O)NCc3cccc4[nH]ccc34)CCC2=O)cc1,0,0.17530961,15670 -212086,O=C(NCC1CCOCC1)c1cc(COc2ccc(F)cc2F)on1,0,0.28849652,9146 -212096,CCn1cc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cn1,0,0.07983668,22212 -212099,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccccc3N(C)C)C2)c1,0,0.12807141,19073 -212123,O=C(NCC1CCCN(C2Cc3ccccc3C2)C1)c1cccs1,0,0.26904988,9977 -212130,CC(=O)NCCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.08219779,22094 -212135,COc1cc(C)ccc1OCc1cc(C(=O)N(Cc2nccn2C)C(C)C)no1,0,0.3234502,7770 -212140,COCC1CCCCN1C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1,0,0.46291593,4156 -212155,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.065988384,22795 -212158,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1,0,0.1806962,15296 -212162,COc1ccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c2ccccc12,0,0.46959466,4023 -212204,Cc1cnc(CNC(=O)c2ccc3oc(Cc4ccccc4)nc3c2)[nH]1,0,0.3777259,6156 -212208,Cn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1,0,0.19441704,14368 -212217,Cc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.08665873,21820 -212232,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)CC1,0,0.34556893,7051 -212235,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2ccc(CO)o2)CC1,0,0.66280305,1326 -212257,CC(Cc1cnccn1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.12878644,19019 -212265,Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.2675184,10063 -212275,COc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1C,0,0.20264784,13809 -212279,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.041701388,23352 -212291,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.3104725,8249 -212301,CCn1nc(C)cc1C(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.15995401,16744 -212309,Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1,0,0.253457,10786 -212325,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C)c1,0,0.19009663,14670 -212334,O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCOCC1,0,0.37518653,6214 -212364,COc1ccc(CCN2CC(C(=O)NCCc3ccc(F)cc3)CCC2=O)cc1,0,0.17399171,15778 -212393,COc1ccccc1CC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.23403531,11846 -212431,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.35506374,6790 -212445,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCN2CCOCC2)c1OC,0,0.043740578,23336 -212456,COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1,0,0.43575662,4740 -212494,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.0785154,22267 -212501,COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1,0,0.15840507,16856 -212503,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.25535068,10710 -212507,COc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.16593151,16313 -212512,Cc1ccn(CCC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)n1,0,0.18359911,15076 -212523,Cc1ccc(SC(C)C(=O)NC2CC2)cc1,0,0.16751365,16206 -212526,CN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.600895,1991 -212539,Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.1541245,17191 -212556,CC1CCN(C(=O)CSc2nnc(N)s2)CC1,0,0.05707992,23069 -212561,CCOc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0,0.23678993,11689 -212567,COc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1Cl,0,0.1162779,19936 -212569,CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(OC)c3)cc2)CC1,0,0.16294262,16541 -212572,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1ccccc1Cl,0,0.45297614,4348 -212582,Cc1c(C(=O)NNC(=S)NCc2ccc(Cl)cc2)oc2ccccc12,0,0.56859916,2406 -212607,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C)CC1,0,0.17992231,15349 -212613,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.120861135,19613 -212618,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCOC(C)C)oc(C)c12,0,0.19524175,14308 -212627,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09103366,21574 -212633,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CC2)cc1,0,0.097812094,21149 -212659,O=S(=O)(NCc1cccs1)c1ccc(Br)cc1,0,0.2515909,10882 -212664,Cc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1,0,0.4930702,3603 -212676,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)Cn2cccn2)C1,0,0.16237141,16577 -212680,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1,0,0.04111079,23358 -212681,Cc1cccc(NC(=O)CCC2CCN(C(=O)C3CC=CCC3)CC2)c1,0,0.101462506,20908 -212682,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2c(C)noc2C)cc1,0,0.344222,7087 -212703,Cn1cc(C(=O)C(=O)NC2CCCCC2)c2ccccc21,0,0.1415087,18130 -212718,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1[N+](=O)[O-],0,0.40426305,5449 -212735,O=C(CNC(=O)c1ccccc1)N/N=C/C=C/c1ccccc1,0,0.19814835,14113 -212747,Cc1nc2ccccn2c1CN(C)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.19564714,14279 -212763,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Cl)cc34)CC2)cc1,0,0.7585943,617 -212764,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O,0,0.41554654,5183 -212823,COc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.1417046,18113 -212847,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccn1,0,0.6675825,1271 -212867,COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)C(C)C,0,0.44584087,4523 -212868,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Br)cc1,0,0.39050865,5813 -212876,CSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.22542709,12378 -212879,Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.13760293,18436 -212895,CC(Sc1nc2ccccc2[nH]1)C(=O)NC1CCCCC1C,0,0.19969782,14001 -212898,COc1ccc(OCCCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.15885381,16814 -212899,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)c1,0,0.51633495,3221 -212905,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.047538914,23285 -212931,COc1ccccc1CCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21196146,13234 -212933,CC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1,0,0.07205457,22559 -212939,Cc1ccc(Cl)c(OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.23961441,11530 -212953,COCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.107670344,20538 -212954,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.09946208,21044 -212962,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.11069702,20342 -212973,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O,0,0.1740246,15773 -212982,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccn1C,0,0.076927036,22349 -213010,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.19925316,14034 -213016,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C,0,0.16113229,16665 -213049,O=C(NNC(=O)c1ccccc1C(F)(F)F)c1csc(N2CCOCC2)n1,0,0.23599395,11740 -213057,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.17109239,15954 -213061,CSc1ccc(CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)cc1,0,0.04557468,23317 -213075,Cc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12,0,0.3470605,7014 -213081,CSc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.5009774,3459 -213092,O=C(COC(=O)c1cccc(Br)c1)NCCNC(=O)COC(=O)c1cccc(Br)c1,0,0.1665989,16275 -213099,CCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.12310492,19435 -213100,COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)CC2,0,0.14294194,18014 -213105,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCCC(=O)O)(c5ccccc5)CC4)c(C)c3cc12,0,0.09820913,21108 -213107,Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1,0,0.19049607,14646 -213116,COCCCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3cccc(C)c3nc21,0,0.88940686,85 -213117,C/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.121598266,19552 -213122,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.12169805,19544 -213136,CC(C)c1ccc(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.27435067,9756 -213141,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1,0,0.111806676,20255 -213144,CC(Oc1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07208278,22556 -213166,CCc1nnc(NC(=O)CCC(=O)NCc2ccc(C)cc2)s1,0,0.12800588,19080 -213169,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21881789,12800 -213170,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H](C(=O)O)c1ccccc1,0,0.20814842,13462 -213172,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.0997367,21020 -213176,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccc(C)cc3nc21,0,0.59368575,2089 -213189,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.117152,19870 -213190,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.27654976,9657 -213199,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ncccc1O,0,0.098798275,21073 -213236,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.46847352,4043 -213257,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2SC)cc1OCC,0,0.10203251,20879 -213275,C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.15613806,17052 -213278,COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1,0,0.567768,2421 -213284,O=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.45348024,4336 -213295,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.5493047,2696 -213297,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.36446157,6521 -213301,Cc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2)s1,0,0.09580352,21283 -213303,CCc1cc(C(=O)N2CCN(c3ccccn3)CC2)sc1C,0,0.2481149,11082 -213318,CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.08892868,21699 -213325,Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1C,0,0.18252261,15161 -213327,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1,0,0.050756354,23224 -213338,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1,0,0.58039695,2249 -213340,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)cc3C)c2c1,0,0.25603676,10667 -213352,CC1c2cc3c(cc2CCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCCO3,0,0.23541306,11772 -213353,Cc1ccc(C)c(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.14368522,17960 -213361,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.04509351,23323 -213381,NCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.20492415,13677 -213391,CN(CC(=O)Nc1cccc(F)c1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.0979861,21133 -213417,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2=O)cc1,0,0.08769546,21759 -213419,CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccco1,0,0.11590266,19964 -213447,CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18012904,15337 -213454,C=CCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21,0,0.49245232,3617 -213464,CN(Cc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N)C1CCCCC1,0,0.3408375,7194 -213489,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.29346007,8938 -213497,Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2cc(O)ccc12,0,0.07448836,22462 -213498,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.45007646,4426 -213504,Cc1cccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)c1,0,0.3818274,6038 -213507,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCC1CCC(C(=O)O)CC1,0,0.35318848,6848 -213510,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.50845855,3331 -213530,CCCCn1c(N)c(N(CCC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.12138606,19568 -213536,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccn1,0,0.19276851,14486 -213545,Cc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.3704778,6344 -213572,CN(Cc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N)c1ccccc1,0,0.47567713,3909 -213584,CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.45349672,4335 -213587,N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl,1,0.96353066,4 -213596,Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)o1,0,0.56292474,2493 -213598,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.046825163,23296 -213602,Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O,0,0.11422755,20087 -213647,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1,0,0.051345162,23208 -213648,CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)NCc1ccc(F)cc1,0,0.061812107,22939 -213649,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Cl)c1,0,0.17897306,15409 -213651,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(F)cc1,0,0.11261947,20203 -213652,Cc1cc(C)cc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.084072515,21971 -213655,Cc1ccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)cc1,0,0.39820883,5627 -213669,N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12,0,0.44831425,4468 -213680,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1,0,0.08699245,21796 -213692,O=C(COc1ccc2ccc(=O)oc2c1)NCCCN1CCCC1=O,0,0.057866465,23053 -213707,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc([N+](=O)[O-])c3)ccc2O1,0,0.12126312,19575 -213711,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1,1,0.9585048,7 -213728,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.06388688,22876 -213734,CC(C)N(CCNC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(C)C,0,0.25705537,10631 -213742,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.07546361,22424 -213743,O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1,0,0.15572423,17075 -213746,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C)cc1,0,0.4611854,4185 -213751,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccccc1N1CCCC1,0,0.20689724,13549 -213755,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccccn1,0,0.121117,19584 -213776,CCCCc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.35842502,6688 -213783,O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.12849428,19039 -213785,COCCCN1CN(S(=O)(=O)c2ccc(C)cc2C)c2nc3ccccc3nc21,0,0.48573002,3732 -213797,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccncc1,0,0.06177676,22941 -213803,CCOc1ccc(OCCCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.26973957,9947 -213805,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,0,0.09803899,21127 -213806,CCC(c1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1)N(C)C,0,0.18114881,15266 -213809,Cc1ccc(-c2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.119358964,19722 -213816,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1,0,0.39940464,5578 -213817,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C,0,0.09982962,21015 -213826,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)cc1,0,0.6931747,1050 -213833,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)c1,0,0.5377594,2887 -213836,Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1,0,0.24273446,11350 -213844,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.17358993,15807 -213856,CCc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.10534746,20680 -213869,COc1cc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07366664,22496 -213870,COc1ccccc1C(=O)NCCC(=O)N(Cc1ccco1)Cc1cccs1,0,0.24513747,11233 -213875,CCCn1c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.2524728,10840 -213887,CSc1ccccc1NC(=O)C1=COCCO1,0,0.15673126,16994 -213895,Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.07935896,22230 -213900,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.094172716,21391 -213903,Cc1c(OCC(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCC3,0,0.12230207,19504 -213923,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.20360874,13746 -213959,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2ccccc2C1,0,0.6199073,1776 -213978,CC1CCC(NC(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.088627465,21714 -213998,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccc(F)cc1,0,0.11114409,20311 -214006,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1,0,0.373755,6267 -214012,COc1ccccc1-c1noc2ncnc(Nc3ccccc3C)c12,0,0.65679437,1385 -214032,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2N)n[nH]1,0,0.093589455,21425 -214037,Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCCN3CCOCC3)C(=O)N12,1,0.29202104,9009 -214049,COc1cc(OC)c2cc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C(C)C)n(C)c2c1,0,0.15810205,16884 -214058,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC1CC1,0,0.19288486,14475 -214074,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(F)c(F)c2)n(C)c1=O,0,0.06783488,22716 -214093,CC1CCCN(C(=O)C2COc3ccccc3O2)C1,0,0.06611462,22789 -214095,Cc1cc(N2CCCC2)ccc1NC(=O)COc1cccc(C(F)(F)F)c1,0,0.3367687,7305 -214096,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1cccc(C)c1,0,0.11772618,19832 -214109,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCCCC1,0,0.12058197,19638 -214132,COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1,0,0.22627588,12327 -214138,O=C(CCC1CCCC1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.20861293,13427 -214143,CC(=O)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.24450009,11268 -214157,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(=O)[nH]c1=O,0,0.049884353,23239 -214167,CCc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.08781225,21747 -214170,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.105746806,20658 -214209,CCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.13998958,18253 -214217,Cc1cccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2cccc(C)c2)c1,0,0.1884605,14772 -214219,Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,1,0.837654,252 -214222,COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)cc1OC,0,0.13952324,18294 -214223,COc1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1,0,0.5221461,3124 -214224,COc1ccc(/C=C2\SC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.4525246,4363 -214236,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccccn3)ccc12,0,0.08376156,21993 -214239,Cc1cc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)cc(=O)oc2c1,0,0.2847595,9304 -214248,COc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(F)cc1,0,0.0746003,22456 -214256,COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1OC,0,0.86777335,134 -214268,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1,0,0.038060714,23384 -214269,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc(N3CCCCC3)cc1)C2=O,0,0.17615981,15616 -214277,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.10759405,20547 -214280,CCN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O,0,0.17948641,15380 -214281,CCCCCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.082473025,22071 -214283,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCC1,0,0.11110367,20317 -214296,CCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1,1,0.8114709,352 -214306,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.09807498,21122 -214307,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1,0,0.11599315,19957 -214311,COc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.35070142,6903 -214318,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.08490418,21926 -214341,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.114337154,20076 -214348,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCN1CCOCC1,0,0.11655846,19915 -214353,COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1,1,0.9006753,64 -214366,CCOc1ccccc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.6325675,1645 -214373,CC1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC(C)O1,0,0.18285067,15138 -214381,Cc1ccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.27853832,9566 -214382,CCc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.10130203,20922 -214395,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Cl)cc1,0,0.10699389,20586 -214407,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC(C)O1,0,0.313602,8119 -214411,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.09961292,21032 -214414,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)no1,0,0.38719037,5913 -214430,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.1612158,16658 -214431,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.12282702,19460 -214433,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,0,0.3166928,8008 -214436,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,0,0.29610044,8827 -214469,Cc1cc(OCC(=O)NNC(=O)c2cccnc2)cc(C)c1Cl,0,0.117579095,19846 -214471,Cc1cccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1,0,0.24116702,11439 -214477,COc1cccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1,0,0.48875427,3677 -214478,COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1OC,0,0.5436455,2784 -214499,CC1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)CC1,0,0.13527502,18587 -214502,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl,0,0.22466685,12425 -214509,Cc1c([N+](=O)[O-])c(C(=O)NC2CCCC2)nn1C,0,0.16199493,16604 -214518,O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.20532538,13649 -214556,O=C(NCCNC(=O)c1ccccc1Br)c1cccnc1,0,0.1408133,18183 -214567,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.13371295,18686 -214570,O=C(c1ccco1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.13753551,18443 -214575,CCN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.11612261,19947 -214601,COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.19626205,14244 -214616,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,0,0.132288,18762 -214629,CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.21121551,13281 -214639,COc1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.21570659,12988 -214647,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.10087354,20954 -214671,CN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cn3)cc2C1=O,0,0.3245882,7730 -214681,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1Cl,0,0.41625357,5168 -214684,Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.25184348,10869 -214690,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.12874487,19021 -214717,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3,0,0.09301472,21452 -214720,COc1cc(C)cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c12,0,0.24664444,11148 -214731,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.119312525,19724 -214739,CCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)c(Cl)cc12,0,0.1278006,19094 -214772,O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCCc3ccccc32)CC1,0,0.20314099,13770 -214783,COc1cc(/C=N/NC(=O)CNC(=O)c2ccncc2)ccc1OC(C)=O,0,0.14357325,17969 -214801,Cn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1,0,0.15624134,17045 -214816,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3ccccc3F)ccc2O1,0,0.10058819,20972 -214824,CC(C)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.19903995,14053 -214836,CCOc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1OCC,0,0.20690809,13547 -214841,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.14258562,18040 -214844,CCOc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OCC,0,0.23757264,11651 -214860,Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.16735183,16220 -214861,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.0878357,21745 -214869,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.1385294,18369 -214870,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCn3ccnc3)c12,0,0.1648296,16408 -214876,O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14074089,18195 -214887,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.11415577,20094 -214894,COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC,0,0.32254878,7808 -214901,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC3CC3)c2)cc1,0,0.08671849,21814 -214906,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1,0,0.060304426,22982 -214919,O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c[nH]c2ccccc12,1,0.46721718,4074 -214924,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.16664559,16273 -214925,Cc1cccnc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.24504873,11237 -214950,Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1,0,0.3092833,8292 -214961,Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)c(C)c1,0,0.21715474,12901 -214967,Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1,0,0.63590074,1603 -214970,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccc(F)cc1,0,0.40206385,5504 -215001,O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.7807722,500 -215004,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(C)cc1,0,0.15414508,17190 -215009,Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1,0,0.15372513,17221 -215052,CC1CCCCC1NC(=O)CN1C(=O)COc2ccccc21,0,0.122040994,19524 -215058,O=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1,0,0.509417,3315 -215082,COc1cccc(OCC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.22011968,12714 -215114,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.16539076,16353 -215122,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCCC1=O,0,0.15825891,16869 -215128,COc1ccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.16906469,16103 -215133,COc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC,0,0.12397827,19377 -215177,CN(C)C(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1,0,0.47399655,3944 -215181,COc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1,0,0.32010305,7886 -215201,O=C(NCCc1ccccc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.14213441,18080 -215239,COc1cccc(CNC(=O)c2ccncc2)c1,0,0.14907609,17540 -215240,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1,0,0.31529137,8063 -215241,CCOC(=O)CSCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.1373609,18453 -215249,COCCNc1nnc(SCC(=O)NC(=O)c2ccccc2OC)s1,0,0.15007482,17481 -215272,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1,0,0.22420762,12457 -215280,CC(=O)Nc1cccc(NC(=O)CCCC2CCCCC2)c1,0,0.17633109,15602 -215287,Cc1ccccc1SCC(=O)NNC(=O)c1ccccc1O,0,0.14998405,17486 -215295,CN(Cc1ccccc1F)C(=O)c1sccc1-c1ccccc1,0,0.36010033,6639 -215300,COc1ccccc1C(=O)NCCC(=O)Nc1ncccc1C,0,0.072171494,22553 -215303,COc1cccc(OC)c1C(=O)OCCCOC(=O)c1c(OC)cccc1OC,0,0.2654074,10172 -215312,Cc1cccc(C(=O)N=c2sccn2C)c1[N+](=O)[O-],0,0.33765745,7286 -215319,CCc1noc(C)c1C(=O)Nc1cccc2ncccc12,0,0.33959836,7227 -215333,NS(=O)(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1,0,0.33774713,7283 -215344,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1cc(C)ccc1C,0,0.12268741,19476 -215346,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cc(F)ccc1F,0,0.13484135,18611 -215362,CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.15177226,17356 -215388,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(C)c2O)cs1,0,0.45234492,4369 -215425,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(C)c1,0,0.3150754,8068 -215442,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccccc3)CC2)c1,0,0.21746933,12882 -215447,O=C(Nc1ccccc1Oc1ccccc1)C1=COCCO1,0,0.31665075,8010 -215454,CNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-],0,0.15104023,17418 -215467,COc1cccc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1,0,0.44941092,4440 -215468,CSc1ccccc1C(=O)N=c1sccn1C,0,0.20864952,13426 -215470,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1)C1CCCCC1,0,0.21821506,12836 -215488,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1,0,0.49386063,3592 -215493,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC,0,0.14755361,17669 -215497,CC(C)c1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,1,0.29844457,8733 -215510,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.4902426,3650 -215512,CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.38704866,5917 -215519,COc1cccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.16597211,16310 -215522,CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.21899816,12789 -215533,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1OC,0,0.36240888,6569 -215551,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1Cl)C1CCCO1,0,0.18145446,15239 -215584,CCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.11088575,20331 -215603,COc1ccc2[nH]cc(CCNC(=O)COc3ccc4ccc(=O)oc4c3)c2c1,0,0.33116236,7520 -215607,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CC1,0,0.059675913,23007 -215634,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.37484205,6228 -215658,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccncc3)C(C)C)CC2)cc1,0,0.079188414,22237 -215660,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccncc3)CC2)cc1,0,0.056655217,23090 -215681,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(Br)cc1,0,0.14676178,17722 -215687,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(O)c1,0,0.20200941,13850 -215696,Nn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.11705969,19876 -215708,Cn1c(CNC(=O)CNC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.07728495,22334 -215712,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc(=O)n(C)c1=O,0,0.08171904,22118 -215714,COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.05233654,23193 -215716,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCc1ccccn1,0,0.121117,19585 -215725,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1cccnc1,0,0.43126956,4842 -215733,COc1ccc(/C=C2\SC(=S)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.5256438,3063 -215746,CCC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.28488472,9298 -215776,CC(C)(C)c1cc(CCC(=O)NCC2CCCO2)cc(C(C)(C)C)c1O,0,0.21391875,13107 -215801,Cc1cc(OCC(=O)NCCc2cccc(F)c2)c2c(C)cc(=O)oc2c1,0,0.27927792,9530 -215816,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1cccc(C)c1,0,0.14416297,17921 -215821,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.6668471,1282 -215842,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1C,0,0.27723843,9626 -215855,Cc1c(C)c2c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.164502,16430 -215864,O=C1c2ccccc2C(=O)N1CCOc1ccccc1Br,0,0.27702656,9636 -215871,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCC(C)C)c(=O)[nH]c1=O,0,0.12894313,19005 -215890,COc1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1,0,0.07543227,22426 -215894,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.14940573,17519 -215907,COc1ccc(-c2n[nH]c3c2CN(C(=O)c2ccc(OC)c(OC)c2)CC3)cc1,1,0.53196615,2965 -215912,COc1ccc2c(c1OC)c(=O)n1c3ccc(OC(C)C(=O)NCCN4CCOCC4)cc3c3ccnc2c31,0,0.5638465,2484 -215935,COc1ccc(CNC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.23260352,11933 -215938,COc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.15767938,16920 -215941,Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.08276879,22053 -215948,COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc(OC)c1OC,0,0.31186455,8189 -215949,CCCCOc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1OC,0,0.21495931,13046 -216007,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1,0,0.26513812,10189 -216011,Cc1[nH]c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1C,0,0.7043726,963 -216023,O=C(N=C1SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl)C1CC1,0,0.2618728,10362 -216035,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)c(OC)c1,0,0.4699178,4019 -216041,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1,0,0.1506629,17443 -216044,COc1ccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.16596177,16311 -216046,COc1ccc(CCNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.08252344,22069 -216050,CC1(C)Cc2c(sc3[nH]c(=O)n(CC(=O)NCC4CCCO4)c(=O)c23)CO1,0,0.14352477,17976 -216059,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1F)C1CC1,0,0.16064735,16695 -216088,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11443911,20061 -216094,O=C(NCCc1ccc(Cl)cc1Cl)c1cccnc1,0,0.25513825,10715 -216095,O=C(CNC(=O)c1ccncc1)Nc1ccc(F)c(F)c1,0,0.05271138,23183 -216096,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2oc1=O,0,0.20164233,13877 -216105,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1ccc(F)cc1,0,0.6122887,1853 -216114,Cc1cc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)cc(=O)oc2c1,0,0.14631738,17757 -216121,O=C(c1cccc(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.15979972,16754 -216124,O=C(Cc1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.1588007,16820 -216130,O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cccnc1,0,0.50075614,3462 -216143,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)ccc3OC)C2=O)cc1,0,0.4675403,4067 -216157,COc1ccc(CCNC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.24900329,11038 -216159,Cc1cccc(N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)c1C,0,0.26378357,10260 -216165,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.056669448,23088 -216175,Cc1ccnc(SCC(=O)Nc2cc(C)on2)n1,0,0.14885592,17556 -216183,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(=O)OCC)CC2)c1C,0,0.08315613,22017 -216191,O=C(NC1CCSc2ccccc21)c1ccc(F)cc1,0,0.37555036,6204 -216193,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCC2)cc1,0,0.15556277,17083 -216197,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC,0,0.19308613,14463 -216220,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Cl,0,0.13332857,18698 -216230,COc1ccc(CN2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1OC,0,0.22519386,12396 -216242,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCn2ccnc2)C1=O,0,0.64205337,1539 -216253,CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.2225229,12564 -216281,CCC(NC(=S)NCc1ccc(F)cc1)c1ccc(C)cc1,0,0.48614535,3723 -216283,COc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,0,0.38028577,6087 -216296,Cc1ccc(NC(=O)NCc2ccccn2)cc1Cl,0,0.17861864,15434 -216297,COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC,0,0.32923648,7569 -216299,O=C(Nc1ccon1)Nc1ccc(F)cc1F,0,0.20601282,13605 -216334,COc1ccc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)c(OC)c1,0,0.53241485,2958 -216341,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.37499613,6219 -216352,COc1ccc(OC)c(NC(=O)N2CCCc3ccccc32)c1,0,0.37492085,6222 -216376,COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(C)s1,0,0.84971213,206 -216399,Cc1ccc(Cl)cc1NC(=S)Nn1cnnc1,0,0.17392682,15786 -216406,O=C(N/N=C/c1cccc(Cl)c1)C1CCCC1,0,0.22773188,12242 -216418,CC(=O)c1cccc(NC(=O)N2CCOCC2)c1,0,0.06560136,22812 -216424,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.40016752,5556 -216443,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)ccc1O,0,0.56632835,2446 -216455,C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.22935219,12135 -216459,CCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.6514759,1439 -216466,COCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.1929487,14471 -216487,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)ccc1O,0,0.72671336,815 -216494,COc1cccc(/C=N/NC(=O)CC(C)O)c1OC/C=C/c1ccccc1,0,0.35439354,6810 -216495,COC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.2714366,9867 -216507,COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCCN2CCOCC2)c(OC)c1,0,0.49446684,3575 -216511,O=C(NC1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14966418,17506 -216514,COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1,0,0.36538875,6502 -216516,COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1O,0,0.5461767,2751 -216517,CCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.33595118,7339 -216521,COc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1OC,0,0.12064579,19633 -216522,C/C(=N\NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.2653908,10174 -216544,O=C(CCc1ccccc1)NNC(=S)NCc1ccc(Cl)cc1,0,0.44428042,4549 -216557,CCOc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1,0,0.38361517,5994 -216562,COc1cc(NC(=S)N2c3ccccc3CC2C)cc(OC)c1,0,0.4242518,4993 -216567,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.24807428,11084 -216571,COc1cc(OC)cc(C(=O)NN2CCOCC2)c1,0,0.1877339,14814 -216580,CCCN1CCC(NC(=O)C2CCCCC2C(=O)O)CC1,0,0.113533944,20140 -216581,O=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F,0,0.15147433,17373 -216586,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.13903293,18332 -216592,CC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1,0,0.14924583,17528 -216604,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1,0,0.6943136,1040 -216634,Cc1cc(C(=O)Nc2ccc(Br)cc2)cs1,0,0.28940058,9119 -216644,O=C(NCCCn1ccnc1)c1ccc(Cl)s1,0,0.26569232,10157 -216646,COc1ccc(C(C)NC(=O)c2ccncc2)cc1OC,0,0.13915396,18323 -216648,COc1ccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1,0,0.28054228,9478 -216651,Cc1ccccc1NC(=O)Nc1cnccn1,0,0.16757852,16201 -216658,Cc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1,0,0.20802091,13471 -216664,COc1ccc(NC(=O)NNS(=O)(=O)c2cc(C)ccc2C)cc1OC,0,0.19587806,14267 -216666,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.09540904,21307 -216668,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)cc1OC,0,0.23739196,11665 -216672,COc1cccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc12,0,0.61977804,1778 -216677,Cc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.645076,1516 -216683,O=C(Nc1ccc(Br)cc1)N1CCCCCC1,0,0.18983036,14683 -216688,CCc1ccc(C(=O)NN=C2CCCCCC2)s1,0,0.25292802,10817 -216689,O=C(NN=C1CCCC1)c1cccc(O)c1,0,0.18268976,15146 -216701,CCCCc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.20131963,13897 -216703,CCCCc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.21945716,12760 -216707,Cc1cc(C)cc(NC(=S)Nc2cccc3ccccc23)c1,0,0.6839342,1133 -216711,CCc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.20057546,13934 -216712,O=C(NCc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.11274486,20197 -216717,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl,0,0.43186703,4827 -216718,COc1ccc(OCc2cc(/C=N\NC(=O)c3ccccc3)ccc2OC)cc1,1,0.7165068,885 -216723,CCC(C)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.1887921,14748 -216729,O=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,0,0.3253209,7704 -216758,COc1ccccc1CNC(=S)NCc1ccc(F)cc1,0,0.3840269,5987 -216774,COc1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.2510547,10915 -216787,Cc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.15210758,17334 -216790,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccccc1F,0,0.17959519,15377 -216812,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F,0,0.3601651,6636 -216816,COc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.3664181,6467 -216835,O=C(Nc1ccc(F)cc1)Nc1cnccn1,0,0.24712859,11127 -216870,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13495784,18605 -216904,CCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.50492775,3381 -216905,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl,0,0.43918833,4661 -216906,CCOc1ccccc1C(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O,1,0.5412801,2830 -216907,O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.19238774,14510 -216921,O=C(N/N=C\c1ccccc1F)c1ccc(-c2ccccc2)cc1,0,0.68057555,1163 -216923,O=C(N/N=C\c1cccnc1)c1cc(-c2ccccc2)nc2c(Cl)cccc12,1,0.8507009,201 -216937,CCC(C(=O)N/N=C(\C)c1cccnc1)c1ccccc1,0,0.12776467,19095 -216949,O=C(Nc1ccc(Br)cc1)NC1CCCCCCC1,0,0.24039774,11488 -216952,COc1ccc(OC)c(NC(=O)NC2CCCCCCC2)c1,0,0.19220288,14526 -216961,CCCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.53730625,2900 -216991,COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1C,0,0.33905515,7240 -216993,O=C(NCCc1ccc(F)cc1)Nc1ccccc1Cl,0,0.22579443,12356 -217003,CCOc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.26212764,10346 -217004,CC(=O)Nc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.48166355,3803 -217019,COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1c(F)c(F)cc(F)c1F,1,0.6626014,1329 -217033,S=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.34193912,7151 -217034,CC(=O)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.16829173,16154 -217036,CC(=O)c1cccc(NC(=S)N2CCCC2)c1,0,0.12936229,18968 -217043,O=C(NCCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.33882704,7249 -217057,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)c(C)c1,0,0.2939317,8916 -217073,O=C(NN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.19881932,14072 -217084,CCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.4259822,4959 -217105,NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.34577164,7045 -217137,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.09586386,21279 -217150,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.2580429,10581 -217152,COc1nc(N)nc(N)c1NS(=O)(=O)c1ccc(C)cc1,0,0.40338597,5473 -217176,Cc1ccccc1NC(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.24383965,11295 -217198,Cc1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.24566372,11196 -217202,COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.67923206,1180 -217216,COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1,0,0.13802458,18406 -217227,Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c(C)c1,0,0.54554635,2762 -217233,Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1C,0,0.69495255,1035 -217244,C/C(=N\NC(=O)c1cccs1)c1ccc(C(=O)O)s1,0,0.20568435,13618 -217245,CCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1,0,0.23889433,11568 -217249,Cc1ccc(NC(=O)NCc2cccnc2)cc1C,0,0.20340744,13757 -217261,COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12,0,0.5921362,2113 -217268,Cc1cc(C#Cc2c(-c3ccccc3)n(C)c3ccccc23)ccc1F,1,0.83046454,270 -217290,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1,0,0.27357954,9795 -217299,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1,0,0.12731624,19126 -217300,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.39000306,5826 -217325,CCCCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,0,0.051501382,23205 -217328,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCCN1CCOCC1,0,0.3447629,7072 -217331,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc2c1C,0,0.053791706,23158 -217342,COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2cccc(OC)c2O)cc1,0,0.21003984,13360 -217346,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Br)c2)n1,0,0.09015202,21629 -217368,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCC3,0,0.14033541,18222 -217373,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.37447196,6239 -217382,O=C(CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O)NCCc1ccccc1F,0,0.065605365,22811 -217386,C=CCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.21491846,13048 -217387,CCn1cc(C(=O)NC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.25226355,10851 -217397,C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nnc2ccccc2c1=O,0,0.13225661,18765 -217401,CCOc1ccccc1NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.17939304,15387 -217409,Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3CN3CCCCC3)cc2)c1,1,0.60368544,1956 -217423,CCCCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.07573639,22409 -217429,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)N[C@H](CO)c3ccccc3)CC2=O)cc1,0,0.12920286,18989 -217500,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.21171638,13251 -217512,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.09352361,21428 -217529,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)c1,0,0.41249487,5248 -217545,COc1cccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.13963833,18282 -217554,CCN(CC)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.27312928,9812 -217557,Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.14918536,17532 -217570,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,0,0.09462481,21363 -217574,COc1cc2c(cc1OC)C(C)N(C(=O)CCNC(=O)c1ccccc1)CC2,0,0.20096132,13921 -217576,O=C(Nc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1,0,0.1847766,14993 -217596,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.10441044,20729 -217600,Cc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.108556665,20466 -217614,COc1cccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.13191053,18785 -217624,O=C(Nc1ccc(F)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.30507237,8442 -217629,O=C(NS(=O)(=O)Nc1ccc(Cl)cc1)c1c[nH]c2ccccc12,0,0.34075686,7198 -217641,Cc1cc(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.20548733,13637 -217654,Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.10399039,20760 -217670,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCN3CCOCC3)ccc12,0,0.07160605,22578 -217674,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3,0,0.06003348,22996 -217733,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1-c1ccc2c(c1)OCO2,0,0.38839427,5876 -217734,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccccc1,0,0.33884898,7248 -217737,COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1,0,0.17426604,15757 -217744,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1,0,0.24874994,11041 -217746,Cc1ccc2c(NC(=O)c3ccc(Br)o3)cccc2n1,0,0.47449917,3933 -217776,COc1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.4157933,5176 -217777,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.108113825,20507 -217780,COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.23529132,11783 -217786,Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.22905535,12158 -217793,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1,0,0.7130412,906 -217797,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)cc1Cl,0,0.135983,18535 -217798,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(OC)c3)CC2)cc1,0,0.07749239,22325 -217800,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13659638,18501 -217803,COc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1OC,0,0.14293756,18016 -217809,CCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.20008896,13974 -217823,Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12,0,0.43165958,4833 -217838,Cc1c(Cl)cccc1NC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.0888786,21702 -217851,CCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.1411096,18162 -217886,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23,0,0.5049804,3378 -217907,CCc1cccc(C)c1NC(=O)CSc1nnc(C)o1,0,0.12981866,18941 -217968,O=C1CCCN1CC(=O)N1CCCC(Nc2cccc(F)c2)C1,0,0.07874758,22258 -217971,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,0,0.28669164,9220 -217975,O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.181472,15235 -217981,Cc1n[nH]c(C)c1CCN(C)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08614995,21847 -217986,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)n(C)n1,0,0.26723915,10076 -217987,O=C(Nc1ccnn1C1CCN(CC(O)CO)CC1)C1CCCC1,0,0.15233006,17316 -218037,O=C(NC(=S)N1CCCC1)c1ccccc1Cl,0,0.14492562,17861 -218047,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)n(C)n2)C1,0,0.18428211,15025 -218049,Cc1cc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)n[nH]1,0,0.057052772,23071 -218061,COc1ccc(CCN2CCCC(CN(C)C(=O)c3cc(C)oc3C)C2)cc1,0,0.29178792,9026 -218073,COc1ccc(C(=O)NCCc2ccc(C)cc2)cc1OC1CCN(C(C)=O)CC1,0,0.08917206,21683 -218085,COC(C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1)c1ccccc1,0,0.13414301,18655 -218096,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc1,0,0.07309694,22520 -218127,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nc2ccccc2s1,0,0.5124913,3277 -218143,COc1ccc(C)cc1NC(=O)CSc1nc2scc(C)c2c(=O)[nH]1,1,0.40104583,5533 -218167,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1,1,0.13040653,18892 -218176,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.15587768,17067 -218177,O=C(N/N=C/c1cccnc1)c1sc2ccccc2c1Cl,0,0.63256186,1646 -218178,CCC(NC(=O)c1cc(COc2ccc(OC)cc2Cl)on1)c1ccncc1,0,0.35854948,6682 -218179,O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccnc1,0,0.5479742,2721 -218188,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,0,0.3157457,8048 -218220,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1F,0,0.15505886,17113 -218224,O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.45552745,4296 -218235,O=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-],0,0.19588414,14265 -218237,CCC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.18024138,15331 -218242,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1,0,0.21347131,13145 -218258,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1csc2c1CCCC2,0,0.29350063,8934 -218270,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1,0,0.34372944,7105 -218290,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NC1CCCCC1,0,0.12084835,19616 -218308,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.17559029,15653 -218312,C=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.15352868,17235 -218346,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCOCC1,0,0.24920458,11028 -218350,O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.28607684,9243 -218366,O=[N+]([O-])c1ccc(Cl)cc1,0,0.30345282,8506 -218387,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1OC,0,0.47875968,3856 -218398,O=C(Nc1ccc(Br)cc1)Nn1cnnc1,0,0.18315421,15120 -218400,CCOc1ccccc1NC(=O)Nn1cnnc1,0,0.13867658,18357 -218401,Cc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14081444,18182 -218405,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.09216811,21500 -218424,CCCOc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.31026483,8257 -218428,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccc(F)cc2)CC1,0,0.16514803,16380 -218435,COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)o2)cc1,0,0.23705818,11679 -218477,O=C(NN=C1CCCC1)c1cc(O)cc(O)c1,0,0.2722411,9839 -218486,Cc1ccc(NC(=O)NC2CCCCCCC2)c(C)c1,0,0.16153406,16638 -218497,Cc1ccc(NC(=O)NCc2ccccn2)c(C)c1,0,0.1117461,20261 -218523,O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccccc1Br,0,0.30127954,8608 -218524,COCCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.18881063,14743 -218541,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1,0,0.21591912,12976 -218543,CCCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cs1,0,0.29643965,8810 -218556,CN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1,0,0.41552928,5184 -218560,C/C(=N\NC(=O)c1ccccc1F)c1ccccn1,1,0.40886158,5330 -218566,COC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.13745676,18445 -218584,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)c(F)c1,0,0.054015893,23153 -218593,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12445195,19334 -218597,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1F,0,0.10481308,20707 -218598,O=C(Nc1ccon1)c1sc2cc(Cl)ccc2c1Cl,0,0.531637,2969 -218600,CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.07487151,22443 -218619,O=C1CCC(C(=O)N2CCSCC2)CN1CCc1cccc(F)c1,0,0.08880812,21705 -218624,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.15324557,17252 -218629,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.20240827,13821 -218648,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1,0,0.111445144,20286 -218663,COc1ccc(Cc2nc3ccc(C(=O)NC(C)Cc4ncccc4C)cc3o2)cc1OC,0,0.3241349,7751 -218684,COC(=O)c1ccccc1C(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.11920125,19730 -218685,O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CC[C@H](O)C1,0,0.28343996,9350 -218698,CCOC(=O)N1CCC(NC(=O)c2oc3c(F)cccc3c2C)CC1,0,0.16343112,16505 -218705,COCC(C)N1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.16438787,16439 -218706,Cc1ccc(C(=O)COC(=O)COc2ccccc2C)cc1,0,0.19498359,14327 -218709,Cc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(C)c1,0,0.10305586,20805 -218714,CSc1ccccc1C(=O)NC1CCCN(c2ccc(C(F)(F)F)cn2)C1,0,0.18767518,14819 -218770,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.045732707,23313 -218787,CCOC(=O)c1c(NC(=O)CSc2nccc(=O)[nH]2)sc(C)c1C,0,0.37916937,6113 -218799,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1O,0,0.3756613,6199 -218817,COc1ccc(OCc2cc(C(=O)NC3CCOCC3)no2)c2ccccc12,0,0.37486008,6226 -218825,O=C(C1CCCC1)N1CCCC(Nc2ccccc2)C1,0,0.12106355,19590 -218873,Cc1ccc(Cl)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.223549,12501 -218926,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.17000186,16042 -218943,O=C(COc1ccccc1Cl)Nc1ccc(CN2CCOCC2)cc1,0,0.27389607,9779 -218973,CC(Oc1ccc(F)cc1)C(=O)Nc1cccc(-c2nn[nH]n2)c1,0,0.18033738,15323 -218992,O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1,0,0.115037724,20020 -219010,CCC(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.061457094,22947 -219054,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1,0,0.25238866,10846 -219060,Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12,0,0.21153192,13266 -219086,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Br)cc34)CC2)cc1,0,0.78246826,485 -219120,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)c1,0,0.34372324,7106 -219132,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.06440048,22859 -219156,O=C(Cc1ccsc1)NCc1ccccc1F,0,0.15747383,16936 -219168,Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c(C)c1,0,0.19491099,14330 -219183,C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.19675928,14213 -219186,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccccn3)c12,0,0.21014638,13352 -219228,COc1cccc(CN2CC(C(=O)NCCc3ccc(C)o3)CCC2=O)c1,0,0.13881694,18346 -219238,CCCN1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,0,0.12493989,19302 -219252,COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.07528722,22430 -219253,COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.09496593,21340 -219256,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2oc1=O,0,0.22424841,12454 -219259,CCOc1ccccc1CN1CCCC(C(=O)Nc2cccc(-n3cccn3)c2)C1,0,0.27574947,9689 -219261,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.1965489,14225 -219263,O=C(COc1ccc(Br)cc1Cl)NCCCN1CCOCC1,0,0.14076616,18191 -219266,COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1,0,0.37378076,6265 -219268,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)NC2CCCCC2)cc1,0,0.123095796,19436 -219270,COc1ccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c(Cl)c1,0,0.4497889,4431 -219276,CC1C=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C12,0,0.3456408,7049 -219278,CCCc1ccc2oc(C(=O)NCc3nnc(C)o3)c(C)c2c1,0,0.15732755,16952 -219299,CC(=O)c1ccc(OCc2cc(C(=O)N(C)CCOc3ccc(C)cc3)no2)cc1,0,0.27420413,9763 -219303,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.3001475,8655 -219316,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(Cl)s3)CC2)cc1,0,0.1916856,14574 -219349,Cc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1,0,0.3513194,6883 -219355,CC(C)(O)C#Cc1ccc(CN2CCCC(CNC(=O)c3ccco3)C2)cc1,0,0.23149832,12011 -219363,CC12CC3CC(C)(C1)CC(C(=O)N1CCN(C(=O)c4ccco4)CC1)(C3)C2,0,0.10310681,20802 -219368,Cc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.10189312,20887 -219377,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1,0,0.5425906,2810 -219393,CCN(CC)c1ccc(/C=N/NC(=O)C2CC2)cc1,0,0.50471616,3388 -219395,Cc1ccc(C)c(OCC(=O)N2CCc3ccccc3C2)c1,0,0.24960117,10998 -219398,Cc1c(Cl)cccc1NC(=O)NCc1cccnc1,0,0.17393766,15785 -219409,Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.30785838,8334 -219423,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1,0,0.32415012,7748 -219425,CSc1ccccc1OCc1cc(C(=O)NCCC2=CCCCC2)no1,0,0.26048553,10454 -219433,COc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.50867933,3328 -219448,Cc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)cc1,0,0.1393204,18309 -219451,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.19282223,14481 -219470,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Cl)c2)o1,0,0.44758675,4485 -219471,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1,0,0.44730255,4488 -219482,CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C,0,0.61353105,1841 -219490,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(CO)o4)CC3)c2)c1,0,0.6868991,1112 -219503,Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1,0,0.111984015,20245 -219511,Cc1cc(C(=O)N2CCCC2)n[nH]1,0,0.100404054,20983 -219514,O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,0,0.20612745,13596 -219519,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.26205915,10349 -219538,COc1ccc(/C=N\NC(=O)c2ccccc2)cc1COc1ccc(F)cc1,0,0.6859441,1122 -219543,Fc1ccc(CNC(=S)NCc2ccccc2)cc1,0,0.4046828,5435 -219555,O=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1,1,0.66745067,1275 -219568,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.31615043,8030 -219574,O=C(N/N=C/c1ccccc1F)c1cc2c(ccc3ccccc32)o1,0,0.8028489,386 -219575,Cc1c([N+](=O)[O-])c(C(=O)NC2CCCCC2)nn1C,0,0.15771091,16914 -219580,O=C(NCc1cn2ccccc2n1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.099744745,21018 -219585,Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccnc1,0,0.17698781,15545 -219608,COc1ccc(C)cc1NC(=O)NCCCCc1ccccc1,0,0.15120336,17402 -219628,CC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1,0,0.2440424,11288 -219632,COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O,0,0.56157225,2521 -219633,COc1ccc(OC)c(NC(=O)Nc2cccnc2)c1,0,0.22260572,12559 -219654,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)no1,0,0.52987504,2997 -219674,Cc1ccc(CNC(=O)c2cc3cc(Br)ccc3oc2=N)cc1,0,0.79966825,402 -219675,Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1,0,0.42374274,5004 -219704,O=C1c2ccccc2C(=O)N1CCOc1ccccc1Cl,0,0.36570606,6491 -219712,Cn1ccsc1=NC(=O)c1ccc([N+](=O)[O-])o1,1,0.73938406,745 -219716,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O,0,0.46696198,4080 -219738,COc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc(F)cc1Cl,0,0.35961178,6651 -219756,CN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1,0,0.56845915,2408 -219757,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)o2)cc1,0,0.34250265,7136 -219760,O=C(Nc1cccc(F)c1)Nc1cnccn1,0,0.23395155,11848 -219764,O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.28669804,9219 -219766,Cc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.5075618,3341 -219775,COc1ccc(NC(=O)CN(C)C(=O)CCC2CCCC2)cc1,0,0.087568834,21765 -219780,Cc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.080665156,22165 -219782,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1,1,0.12728374,19129 -219802,COc1ccc(NC(=O)/C(C#N)=C/c2cccnc2)c(OC)c1,0,0.64906657,1468 -219809,O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1,0,0.24638729,11161 -219815,COc1cccc(NC(=O)NCc2ccccn2)c1,0,0.152561,17300 -219817,CCOc1ccccc1NC(=O)Nc1ccncc1,0,0.18625578,14917 -219820,CCc1ccccc1NC(=O)Nc1cnccn1,0,0.1915493,14586 -219839,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1OC,0,0.10164378,20900 -219845,CN(C)c1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1,0,0.15062805,17446 -219855,COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccco1,0,0.33897164,7242 -219856,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1,0,0.1639106,16471 -219858,CCc1noc(C)c1C(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1,0,0.3735954,6271 -219861,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(O)cc2)CC1,0,0.2672477,10074 -219863,CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)Cc1ccccc1,1,0.2814585,9433 -219868,COc1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.082003385,22108 -219873,COc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1OC,0,0.6089357,1890 -219874,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc2c(c1)CCC2,0,0.1608387,16684 -219885,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccc(F)cc1,0,0.29410356,8908 -219909,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.07840094,22276 -219924,COc1ccc(C)cc1NC(=O)NNC(=O)c1cc2ccccc2cc1O,0,0.6371344,1589 -219929,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1OC,0,0.24406892,11286 -219931,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.084609166,21942 -219947,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.1611304,16666 -219956,COc1ccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)cc1,0,0.5518886,2659 -219970,NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.33027962,7542 -219981,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCC2)cc1,0,0.07636451,22376 -219982,C/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.4326486,4807 -219985,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.060379557,22976 -220005,CCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.11750079,19851 -220028,CCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)C1CCS(=O)(=O)C1,0,0.14351451,17979 -220034,CC(=O)c1cccc(NC(=O)Nc2nc(C)cc(C)n2)c1,0,0.21561803,12998 -220041,Cc1cccnc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.107593596,20548 -220045,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C,0,0.12207157,19520 -220057,COc1ccc(Br)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.26287076,10306 -220059,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.09764139,21156 -220064,O=C(O)Cc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.15016049,17476 -220071,CC(C)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.23370002,11868 -220080,CCc1cccc(CC)c1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.15861467,16835 -220086,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(COc2ccccc2)cc1,0,0.3511404,6890 -220103,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(OC)c1,0,0.6333532,1637 -220115,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3cccnc3)c2)cc1,0,0.27826267,9581 -220134,Cc1cccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)c1,0,0.14723733,17690 -220140,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCOCC2)c1,0,0.21361595,13127 -220144,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.2572064,10624 -220146,COc1ccc(Br)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.17483494,15707 -220152,COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.20930868,13395 -220153,C/C(=N/NC(=O)c1ccc(C)s1)c1ccncc1,0,0.3233752,7773 -220160,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCCCC1,0,0.10735613,20564 -220174,CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11854688,19778 -220176,CCOc1ccccc1NC(=S)NC(=O)C1CC1,0,0.25119287,10909 -220177,O=C(c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)N1CCCC1,0,0.11226501,20226 -220181,CCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1,0,0.23022765,12087 -220183,CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08220265,22092 -220190,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,1,0.22079878,12668 -220204,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)c(O)c1,0,0.08801673,21741 -220218,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)c(C)c1,0,0.18857512,14766 -220230,O=C(Nc1ccc(SC(F)F)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.25972858,10492 -220253,Cc1ccc(C)c(OCCC(=O)NCCc2ccc(F)cc2)c1,0,0.23663744,11705 -220257,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)nc1,0,0.26598164,10144 -220273,CCC1CCCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17623891,15612 -220281,CCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.14357619,17967 -220283,O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.82214147,303 -220287,Cc1cccc(NC(=O)c2ccc(COc3ccccc3)o2)n1,0,0.43594056,4735 -220301,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.120317966,19658 -220308,COc1ccc(CCC(=O)NNC(=O)Cn2nc(C)cc2C)cc1,0,0.07606303,22389 -220320,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(SC(F)F)cc2)no1,0,0.09973822,21019 -220324,CN(Cc1cccc(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.11412195,20098 -220325,Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.1986161,14086 -220334,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc(Br)cc1,0,0.10009239,20998 -220335,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1n[nH]c2ccccc12,0,0.11560248,19979 -220340,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1(C#N)CCCCC1,0,0.17213543,15892 -220343,CC(Sc1nncs1)C(=O)NC1CCCCC1C,0,0.20361504,13745 -220354,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.0747939,22448 -220367,FC(F)(F)c1ccccc1NC(=S)N1CCCCCC1,0,0.19654302,14226 -220378,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)s1,0,0.1388663,18344 -220420,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.22071435,12671 -220456,COc1cc(-c2nc(CCNC(=O)c3ccco3)cs2)cc(OC)c1OC,0,0.5239237,3089 -220457,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1,0,0.069849,22649 -220461,Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1,0,0.47709897,3878 -220462,Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.21418874,13094 -220476,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)cc1,0,0.23539947,11774 -220488,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.16572028,16328 -220489,CCOc1ccc(NC(=O)CN(C)C(=O)CC2CC3CCC2C3)cc1OCC,0,0.0754348,22425 -220499,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)c(Cl)cc12,0,0.1464343,17747 -220502,Cc1ccc2nc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cn2c1,0,0.29868245,8721 -220504,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C)o3)oc12,0,0.37072146,6337 -220507,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N,0,0.122237355,19509 -220510,O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O,0,0.33225864,7474 -220522,CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,0,0.6649992,1299 -220524,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.1636351,16493 -220535,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.0709721,22609 -220540,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2c1,0,0.25104126,10918 -220558,CC1(C)CC(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC(C)(C)N1,0,0.30888742,8305 -220570,COc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.09805112,21126 -220575,CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cnccn1,0,0.19035766,14658 -220579,O=C1C(=O)N(Cc2ccccc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.34740585,7009 -220583,COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1,0,0.52111447,3140 -220596,CCCCn1nc(C(=O)NNC(=O)c2ccncc2)c2ccccc2c1=O,0,0.1344748,18635 -220611,Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.091003925,21577 -220632,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CC4CCCO4)c3nc12,0,0.96432453,3 -220638,COc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1,0,0.08468496,21938 -220649,COc1ccccc1CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.14309236,18003 -220653,CCCn1c(N)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.11861923,19773 -220668,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.31830567,7950 -220673,CSc1ccc(CN(C)C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1,0,0.24115634,11440 -220677,NC(=O)C1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1,0,0.038499203,23381 -220683,C=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.19951065,14018 -220712,CC(OC(=O)CN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1ccc(F)cc1Cl,0,0.13708776,18472 -220715,COc1cccc(NC(=O)C(C)OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.14647394,17744 -220728,CCCCOc1ccc(C(=O)N=c2sccn2C)cc1OC,0,0.29875743,8714 -220735,Cn1cccc1C(=O)NCCc1ccc(Cl)cc1,0,0.24189073,11396 -220753,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCO2,0,0.18400855,15044 -220773,CC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S,0,0.6643301,1309 -220774,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CNc1ccccc1,1,0.67757,1195 -220781,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCn1ccnc1,0,0.1130341,20175 -220841,CCc1nnc(NC(=O)CCC(=O)Nc2ccc(C)cc2)s1,0,0.15944487,16781 -220853,CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.051200144,23213 -220880,Cc1cc(NC(=O)COC(=O)Cn2c(C)csc2=O)ccc1Br,0,0.13955416,18286 -220884,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccco1,0,0.36600757,6478 -220898,CN(Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N)c1ccccc1,0,0.4826849,3782 -220914,O=C(OCC(=O)N1CCCC1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.040387977,23366 -220927,CCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.26706317,10085 -220930,O=C(NCc1ccccc1Br)c1ccncc1,0,0.15442859,17161 -220931,COc1ccc(CCNC(=O)CCc2ccc(OC)cc2)cc1,0,0.21939127,12766 -220950,COc1ccccc1/C=C/C(=O)NCC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.5208832,3143 -220955,CC1CCN(CCc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.47187603,3979 -220958,COC(=O)c1c(NC(=O)C(=O)NCC2CCCO2)sc2c1CC(C)(C)OC2,0,0.2605797,10450 -220962,CN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.07796835,22294 -220975,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)CCC2,0,0.4008102,5537 -220981,COc1ccc2oc(C(=O)OCC(=O)N3CCC(C)CC3)c(C)c2c1,0,0.12349171,19404 -221050,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1cc(C)sc1C,0,0.40117761,5525 -221052,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.12989101,18932 -221061,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.08158416,22124 -221068,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.15723898,16958 -221075,Cc1c(C)c2ccc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)cc2oc1=O,0,0.20011783,13972 -221084,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.22155747,12627 -221095,COc1ccc(Cl)cc1N1C(=NC(=O)C2CCCO2)SC2CS(=O)(=O)CC21,0,0.18306482,15125 -221096,COc1ccc(OC)c2c1cc(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)n2C,0,0.18945895,14694 -221108,COc1cccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)c1,0,0.25233412,10850 -221115,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1ccccn1,0,0.119967565,19675 -221121,C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.13097838,18847 -221122,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.14952944,17512 -221127,Cc1c(C)c2c(OCC(=O)N3CCC(C(N)=O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.07178629,22574 -221140,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.112881705,20187 -221176,Cc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.07637823,22375 -221183,CC/C(=N\NC(=O)c1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.12700412,19146 -221197,O=C(CCCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.21547462,13010 -221216,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cc(C)ccc3nc21,0,0.5677857,2420 -221237,CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1,0,0.13935786,18308 -221242,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1,0,0.090726286,21596 -221251,COc1ccc(/C=C2\SC(=S)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.4977385,3516 -221269,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCCCCC2)cc1OC,0,0.06887792,22687 -221275,Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)c(C(C)C)cc1Cl,1,0.801903,391 -221277,Cn1cccc1/C=N\NC(=O)C1COc2ccc(C(C)(C)C)cc2O1,0,0.588418,2163 -221294,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.105568916,20668 -221302,CCOc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.054845788,23135 -221308,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.07265375,22536 -221318,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1,0,0.26354158,10272 -221327,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.13993672,18259 -221352,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1)C1CCCO1,0,0.22764014,12251 -221362,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2748695,9733 -221364,Cc1c(C)c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2oc1=O,0,0.064321384,22864 -221376,O=C(Nc1cccc(F)c1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.15539911,17095 -221386,Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccs1,0,0.0989637,21064 -221394,Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1,0,0.60850793,1897 -221425,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCN3CCOCC3)c12,0,0.15826927,16868 -221428,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1,0,0.47828057,3862 -221435,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.16761528,16200 -221436,O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.20812711,13463 -221444,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.1429093,18021 -221452,Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc2c1C,0,0.10135947,20916 -221465,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.120020375,19670 -221466,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC,0,0.27093318,9894 -221473,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.13445573,18637 -221484,CCn1nc(CC(C)C)cc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.1697005,16059 -221490,COc1cccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)c1OC,0,0.08108302,22147 -221501,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,0,0.24777351,11099 -221503,Cc1nc(SCC(=O)Nc2ccccc2Cl)oc1C,0,0.27080777,9902 -221517,CNS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1,0,0.46777123,4065 -221548,O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1,0,0.29214934,9002 -221571,Cc1cc(N2CC(C(=O)Nc3nccs3)CC2=O)ccc1C(C)C,0,0.23682654,11688 -221578,Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.2992143,8693 -221596,O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.24748515,11112 -221602,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,0,0.14203443,18090 -221625,O=S(=O)(c1ccsc1)N1CC=C(c2ccccc2)CC1,0,0.31680942,8004 -221649,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1,0,0.40463042,5436 -221655,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(F)c(Cl)c1,0,0.29772764,8758 -221658,CCOc1ccsc1C(=O)NNC(=O)c1ccco1,0,0.20312342,13771 -221661,CC(C)(C)c1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1,0,0.23840646,11598 -221752,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2(C)CC2)CC1,0,0.11796199,19808 -221757,Cc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.39073548,5809 -221773,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccs2)no1,0,0.7957779,420 -221775,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1,0,0.26338318,10281 -221782,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Cl)cc2)no1,0,0.7944432,425 -221795,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)cc1OC,0,0.26109323,10421 -221804,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.068872906,22689 -221806,CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC,0,0.17349248,15814 -221819,Cc1ccc(C(=O)NCCONC(=O)c2ccc(C)cc2)cc1,0,0.13138644,18816 -221824,O=C(CN1CCS(=O)(=O)CC1)N/N=C/c1cccc(C(F)(F)F)c1,0,0.11076633,20338 -221830,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.23918161,11551 -221831,COc1ccc(O)c(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)c1,0,0.1540928,17194 -221847,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.30306974,8525 -221855,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC1,0,0.147986,17635 -221856,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,0,0.21389304,13109 -221861,CC(=O)c1c[nH]c(C(=O)NC2CCCCCC2)c1,0,0.16428074,16442 -221869,C#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.16229804,16581 -221881,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.23292968,11916 -221883,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0,0.45259503,4358 -221889,c1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.31174827,8194 -221890,CC(C)CCN1CCN=C1Nc1ccccc1,0,0.20498474,13671 -221896,CC[C@]1(c2ccccc2)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.2196852,12744 -221914,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,0,0.78178126,492 -221922,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.15816747,16880 -221928,Cc1ccc(CCN2CCN=C2N(C)C)cc1,0,0.21576068,12982 -221942,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,0,0.18999617,14678 -221976,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1,0,0.115342446,20001 -221978,CC(C)n1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2442109,11276 -222004,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.33226308,7473 -222035,CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)nnn1-c1nonc1N,1,0.57304823,2346 -222036,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc([N+](=O)[O-])cc3)ccc2O1,0,0.09059362,21601 -222037,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1OC,0,0.8541604,187 -222046,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.22265965,12556 -222051,C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)c1ccncc1,0,0.14658584,17736 -222063,O=C(CC1C(=O)NCCN1C(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.18865725,14757 -222087,COc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1,0,0.21696594,12918 -222103,Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1,0,0.24413712,11282 -222135,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)no1,0,0.5015573,3447 -222143,Cc1cc(OCC(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.2006218,13932 -222176,Cc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C,0,0.19149713,14594 -222178,O=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCC1,0,0.16358218,16496 -222183,COc1ccc(NC(=O)CS(=O)c2ccc(Br)cc2)cc1,0,0.2507428,10942 -222187,CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccco2)CC1,0,0.27796796,9593 -222193,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.24784057,11093 -222201,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(C#N)cc2)c1,0,0.14522263,17841 -222203,COc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1,0,0.102957845,20809 -222210,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCCc1ccccc1,0,0.21926078,12776 -222229,O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.71100515,920 -222253,Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])O)C(O)C1O,0,0.41253197,5245 -222262,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.23525812,11784 -222271,CCOC(=O)C1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.111487165,20285 -222306,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.19698526,14197 -222319,Cc1cccc(Nc2ncnc3onc(-c4cccc(Cl)c4)c23)c1C,0,0.75777423,625 -222320,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1,0,0.26169991,10373 -222328,CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.07581094,22404 -222347,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0,0.40888,5326 -222349,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,0,0.4099821,5302 -222385,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.7662334,574 -222393,CC(C)CCCC(C)NC(C)C,0,0.25207284,10857 -222405,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,1,0.6324948,1647 -222411,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,0,0.8928362,79 -222430,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,0,0.29562435,8846 -222433,O=P(O)(O)OP(=O)(O)OP(=O)(O)O,0,0.22644413,12319 -222434,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,0.8545357,186 -222480,CC(=O)NCCCS(=O)(=O)[O-],0,0.12881917,19017 -222526,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,0,0.11297567,20180 -222528,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0.23548326,11767 -222536,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,0,0.16637689,16287 -222538,c1ccc2[nH]ccc2c1,0,0.22621363,12330 -222540,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.6438338,1527 -222567,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1,0,0.16392478,16470 -222603,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,0,0.39351678,5745 -222618,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0,0.062524326,22919 -222620,C#CCN[C@@H]1CCc2ccccc21,0,0.23975748,11520 -222678,CNC(C)C(O)c1ccc(O)cc1,0,0.28941151,9118 -222681,CCCC(=O)Nc1c(I)cc(I)c(C[C@H](CC)C(=O)O)c1I,0,0.21051583,13328 -222690,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1,0,0.22524987,12392 -222691,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,0,0.5072561,3345 -222692,CC(C)OC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1,1,0.35363066,6834 -222707,Clc1cc(Cl)c(OCC#CI)cc1Cl,1,0.30436602,8465 -222734,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0,0.63541526,1612 -222742,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O,0,0.123067595,19438 -222763,N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-],0,0.28740394,9189 -222774,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2OC)CC3)cc1,0,0.1425272,18048 -222784,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C,0,0.3820522,6032 -222795,CCCCCCSc1cccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)c1,0,0.94084144,18 -222813,Cc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCOCC4)c32)cc1,0,0.19611937,14254 -222837,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.18186902,15207 -222843,O=C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.30423263,8472 -222845,CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.09090343,21583 -222846,CCOC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.12837291,19047 -222859,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1C,0,0.28333378,9357 -222863,O=C1CCCN2N=C(SCC(=O)Nc3ccccc3C(F)(F)F)SC2=N1,0,0.21048026,13331 -222876,COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.2238604,12485 -222882,O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCC1CCCO1,0,0.18677595,14877 -222889,Cc1[nH]c2ccccc2c1C(=O)C(=O)N(C)C1CCCCC1,0,0.2260958,12338 -222906,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)cc1,0,0.35425872,6813 -222909,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)CC1,0,0.040717624,23361 -222913,CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,0,0.24906862,11033 -222924,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.47111723,3996 -222930,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.24841404,11064 -222936,CCN1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1,0,0.24947052,11016 -222940,CCN1CCN(C(CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)CC1,0,0.23945175,11538 -222946,COc1cccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1,0,0.73822635,753 -222950,C=CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1,0,0.13812074,18399 -222992,CC(=O)c1cccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.16505778,16388 -222996,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1,0,0.14019045,18235 -223008,COc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.40986064,5309 -223013,Cc1cccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1,0,0.39885947,5600 -223025,COc1ccc(OC)c(NC(=O)COc2coc(CN3CCCc4ccccc43)cc2=O)c1,0,0.40754002,5366 -223048,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)c1ccccc1,0,0.13039495,18893 -223060,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NC1CCCC1,0,0.06154646,22944 -223077,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C(=O)N2CCN(C)CC2)cc1,0,0.067707025,22725 -223091,CCN(c1cccc(C)c1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.2857673,9257 -223095,CNC(=O)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.11590512,19962 -223096,O=C1CCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CC3,0,0.28982854,9103 -223101,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.45648885,4276 -223108,O=C(Nc1nnc(C2=COCCO2)o1)c1cccc([N+](=O)[O-])c1,0,0.15506835,17112 -223114,CCc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16779016,16191 -223146,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2)nn1,0,0.4456005,4529 -223153,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC1CCCC1,0,0.09575062,21288 -223156,Cc1ccccc1NC(=O)COc1coc(CN2CCCc3ccccc32)cc1=O,0,0.3397316,7223 -223175,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1Cl,0,0.38452044,5974 -223188,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1OC,0,0.33630648,7320 -223202,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)s1,0,0.15509208,17110 -223203,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.12583776,19237 -223207,Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1,0,0.16222052,16585 -223232,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.07003813,22644 -223246,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc(F)cc1,0,0.10042419,20981 -223258,COc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.15740275,16942 -223265,O=C(C(=O)N1CCCCC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.09578193,21286 -223268,O=C(Nc1nnc(-c2ccncc2)o1)c1ccc2ccccc2c1,0,0.53218234,2961 -223274,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,0,0.43604866,4729 -223280,CC1CC(NC(=O)c2c(O)nc3sccn3c2=O)CC(C)(C)C1,0,0.22648007,12314 -223305,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1,0,0.26181787,10368 -223333,Cn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.2763643,9668 -223342,COc1ccc(OC)c(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.12407852,19365 -223343,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.2844737,9311 -223348,Cn1c(N)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c1=O,0,0.21372354,13122 -223356,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1,0,0.09048389,21607 -223359,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.33837268,7266 -223362,Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.124570936,19327 -223377,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.15572114,17076 -223389,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.3054268,8424 -223423,Cc1cccc(CSC2=NCCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.32959828,7559 -223432,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1,0,0.1324784,18748 -223433,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C)c2)cc1,0,0.24151249,11417 -223435,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.3930351,5757 -223441,CC1CC(NC(=O)c2c(O)nc3ccccn3c2=O)CC(C)(C)C1,0,0.26875517,9989 -223446,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1,0,0.3549615,6795 -223451,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1,0,0.26130566,10402 -223454,COCCn1ccc2c(OCC(=O)Nc3cccc(NC(C)=O)c3)cccc2c1=O,0,0.25243923,10841 -223470,CCNc1nc(NCC)n2c(SCC(=O)Nc3cccc(F)c3)nnc2n1,0,0.19952077,14015 -223471,CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc2n1,0,0.24151489,11416 -223474,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c1,0,0.52986467,2998 -223476,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.31302035,8142 -223496,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NCc1ccco1,0,0.12141712,19567 -223500,Cc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O,0,0.08308163,22021 -223505,COc1ccc(CCN=C(N)NS(=O)(=O)c2cc(F)ccc2F)cc1,0,0.23011705,12094 -223506,Cn1c(N)c(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.123152696,19429 -223546,Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1F,0,0.21264653,13192 -223553,CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.13665456,18498 -223558,O=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12580512,19240 -223580,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(C)cc2)cc1,0,0.23326391,11890 -223590,O=C(C1=COCCO1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.37612253,6188 -223601,COc1ccc(N2CC(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1,0,0.25579283,10682 -223621,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1,0,0.1302556,18907 -223623,Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(C)c1,0,0.11992508,19679 -223650,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.16285624,16549 -223654,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.15796791,16893 -223659,O=C(NCc1ccccn1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.085772,21872 -223678,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCOCC1,0,0.077805385,22306 -223690,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1,0,0.08047085,22175 -223697,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.11012486,20370 -223699,Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.046715144,23298 -223705,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1,0,0.49034154,3648 -223710,COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2cc1OC,0,0.7710418,552 -223716,Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1C,0,0.53157455,2972 -223745,CN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1,0,0.33118695,7519 -223751,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.26841366,10013 -223771,COc1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1,0,0.18767287,14820 -223775,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)cc1,0,0.12659934,19180 -223795,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1,0,0.22676684,12300 -223798,O=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.15416972,17185 -223801,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.19750123,14164 -223805,Cc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1F,0,0.12463335,19324 -223823,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c(OC)c1,0,0.091072746,21566 -223825,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1C,0,0.18319759,15116 -223827,COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.49517787,3567 -223836,CC1CN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc5c(cc4s3)OCCO5)cc2)CC(C)O1,0,0.42266852,5036 -223838,CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.6950789,1032 -223854,O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1ccccc1,0,0.3449264,7066 -223859,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCC2CCCO2)c1,0,0.1519903,17347 -223870,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)s1,0,0.2396972,11525 -223875,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.14209083,18083 -223876,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.12070787,19627 -223897,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.10783324,20527 -223956,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.19654037,14227 -223958,O=C1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)Oc2ccccc21,0,0.2153047,13024 -224020,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.09643669,21234 -224022,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.19441299,14369 -224034,COc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1,0,0.15359947,17227 -224053,COCCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O,0,0.21868372,12808 -224075,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)c1,0,0.14999764,17485 -224082,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1c(F)cccc1F,0,0.084479,21952 -224087,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.49906597,3491 -224102,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.102358215,20852 -224108,COc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1,0,0.11461461,20043 -224111,O=C(NC1CC(=O)N(c2ccccc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.062834375,22913 -224120,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.09684574,21205 -224124,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(Cl)c3C)nn2)s1,0,0.22453268,12438 -224131,COc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)c1,0,0.18544519,14957 -224132,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.052188512,23195 -224135,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2OC)cc1,0,0.13568121,18554 -224143,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.12073573,19625 -224153,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.13307549,18709 -224163,COc1ccccc1CNC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1,0,0.45753962,4255 -224165,Cc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1C,0,0.23241118,11948 -224183,O=C(CSc1nccn1Cc1ccco1)Nc1ccc(F)cc1,0,0.12231551,19501 -224200,Cc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.10678966,20598 -224204,COc1ccc(C(=O)NCCS(=O)(=O)NC2CCCC2)cc1,0,0.09213456,21502 -224216,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(CC)cc4s3)cc2)CC1,0,0.29660568,8798 -224234,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Br)cc1,0,0.28606743,9245 -224236,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccn1,0,0.2959278,8831 -224250,CCOc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.20790905,13482 -224260,COc1cccc(N2CC(NC(=O)C(=O)c3c[nH]c4ccccc34)CC2=O)c1,0,0.18902892,14729 -224274,CN(C)CCN(C(=O)c1ccco1)c1nc2cc3c(cc2s1)OCCO3,0,0.5480774,2719 -224284,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1,0,0.10023344,20991 -224317,Cc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1,0,0.18340625,15093 -224319,O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.1475591,17668 -224327,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.065103106,22828 -224333,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc(OC)cc2)cc1,0,0.14923987,17529 -224347,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.59232754,2110 -224362,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1,0,0.5183658,3181 -224378,COc1ccc(N2CC(NS(=O)(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.23035774,12080 -224382,O=C(CSc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.18143858,15242 -224394,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccccc1,0,0.13805553,18405 -224406,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,0,0.095543,21298 -224422,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(C)c1,0,0.22413489,12463 -224427,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.18190105,15205 -224429,Cc1csc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)n1,0,0.2866836,9221 -224433,CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)cc1,0,0.1804501,15308 -224441,O=C(CSc1nccn1Cc1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.31292173,8146 -224445,Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SCC2,0,0.15947339,16779 -224448,O=C(CSc1nccn1Cc1ccccc1)Nc1ccccc1,0,0.1349504,18606 -224449,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2F)cc1,0,0.22794446,12222 -224464,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)C1,0,0.072535984,22540 -224467,O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccc2c(c1)OCO2,0,0.12283702,19458 -224476,CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.6098217,1878 -224491,CC(C)CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.21979058,12734 -224498,CC(C)CN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.12404753,19366 -224509,CC(C)CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.2283366,12206 -224516,CC(C)CN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.14773637,17653 -224530,O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc(Cl)cc1,0,0.21282703,13185 -224536,CC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)nc1C,1,0.54527223,2768 -224539,CCOc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12,0,0.16673861,16269 -224558,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(Cl)cc2)c1,0,0.16791523,16181 -224585,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1OC,0,0.07043084,22627 -224607,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc12,0,0.16387136,16476 -224612,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc12,0,0.15992993,16746 -224614,CCN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.11291365,20183 -224619,CCN(C(=O)C1CC1)C1CCS(=O)(=O)C1,0,0.1059211,20648 -224663,O=C(NCCS(=O)(=O)NCC1CCCO1)c1ccccc1,0,0.09412487,21396 -224667,Cc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)n1,0,0.1370258,18476 -224673,CCOc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O,0,0.14065142,18201 -224695,CCOCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.27176842,9856 -224704,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.16784856,16185 -224717,CNC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCC(C)C2,0,0.3838928,5991 -224733,CCCCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.10068151,20967 -224735,Cc1ccc2nc(SCC(=O)N3CCCCC3)nc(=O)n2c1,0,0.12818286,19062 -224742,Cc1ccc2nc(SCC(=O)N3CCCCCC3)nc(=O)n2c1,0,0.12962887,18954 -224746,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccco3)nc2c1,0,0.09935826,21050 -224754,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC1,0,0.10124611,20928 -224759,CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14141998,18137 -224769,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1F,0,0.05348403,23168 -224780,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)CC1,0,0.03066884,23415 -224789,COc1cccc(C(=O)NCCS(=O)(=O)NC2CCCC2)c1,0,0.06627198,22779 -224790,COc1cccc(C(=O)NCCS(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.1044566,20723 -224809,O=C1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)cc3c2N1CCC3,0,0.19522773,14309 -224812,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(C)=O)CCC2,0,0.28229308,9400 -224815,Cc1ccc(C(CNS(=O)(=O)c2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.39252603,5769 -224816,CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1,0,0.21728843,12889 -224821,COc1ccc(S(=O)(=O)NCC(c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.32032284,7880 -224841,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)c2C(N)=O)C1,0,0.5034168,3408 -224858,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3cc(C)ccc3n2)CC1,0,0.09514871,21326 -224861,O=C(CSc1nc(=O)n2ccccc2n1)OCc1ccccc1,0,0.17318544,15835 -224881,COc1ccc(C)cc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.2656365,10162 -224890,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.14886884,17554 -224902,CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccc(F)cc2s1,0,0.3002275,8651 -224944,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCc1ccco1,0,0.15607339,17055 -224954,O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22136353,12638 -224956,Cc1cccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc12,0,0.3022461,8571 -224960,Cc1ccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc2c1,0,0.106252246,20632 -224964,Cc1ccc2nc(SCC(=O)Nc3cccc4ccccc34)nc(=O)n2c1,0,0.3930712,5755 -224965,COc1ccccc1NC(=O)CSc1nc(=O)n2cc(C)ccc2n1,0,0.21516503,13036 -224967,Cc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)nc(=O)n2c1,0,0.25602823,10669 -224975,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.3502658,6917 -224996,COc1ccccc1CCNC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.13209608,18775 -224999,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.071518406,22584 -225004,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.41696465,5147 -225011,COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.18642683,14904 -225028,CCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.21818063,12838 -225034,N#Cc1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.19676875,14212 -225037,COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.2131409,13160 -225039,Cc1ccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.1919942,14548 -225061,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1,0,0.2367861,11691 -225072,CC(C)N1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.4382804,4687 -225083,CCOc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.19254746,14503 -225088,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.1971231,14189 -225090,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(Cl)cc1)CS(=O)(=O)C2,0,0.2084894,13437 -225120,Cc1cccc(C(C)n2nnc3ccccc32)c1O,0,0.2853103,9279 -225123,CCOC(=O)C1C(O)=CC(=O)CC1c1ccccc1,0,0.14721368,17693 -225127,Cc1ccc2nnn(Cc3cccc(C(C)(C)C)c3O)c2c1,0,0.45021546,4421 -225143,O=S(=O)([O-])C(c1ccccc1)[n+]1ccccc1,0,0.3173401,7986 -225155,CC(O)c1nc(C(C)O)n(CC(=O)c2ccccc2)n1,0,0.2054357,13640 -225162,Cc1c[n+]([O-])cc(C)c1Oc1ccccc1,0,0.33314198,7443 -225200,OC(c1ccccc1)(c1ccccc1)c1ncc[nH]1,0,0.34816268,6985 -225243,Cc1cc(NC(=O)c2cccc(Br)c2)n[nH]1,0,0.20712782,13528 -225256,O=C1Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc3c2N1CCC3,0,0.28623176,9238 -225265,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.2842624,9317 -225286,CCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC,0,0.4680001,4063 -225289,CCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.41275382,5237 -225293,COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.16868848,16131 -225299,O=C(NCc1ccccn1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.10019399,20992 -225316,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.20213762,13841 -225326,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccc(F)cc4)cc1c32,0,0.25424388,10751 -225331,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.25410512,10758 -225335,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1F,0,0.2694818,9959 -225362,COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1,0,0.1411373,18160 -225367,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)c(C)c1,0,0.34387258,7099 -225369,Cc1c(S(=O)(=O)N2CCCC2)c(=O)n(C)c(=O)n1C,0,0.14459856,17879 -225370,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c(C)c1,0,0.4413553,4621 -225379,Cn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(F)ccc21,0,0.2837384,9343 -225382,CC(C)c1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.21444935,13077 -225394,COc1ccc(Br)cc1C1CC(=O)N2CN(C)CSC2=C1C#N,0,0.5354515,2929 -225418,O=C(NC1CCS(=O)(=O)C1)C1CCCC1,0,0.10884591,20447 -225420,CCCCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.083932355,21981 -225437,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2)CS(=O)(=O)C3)cc1C,0,0.36379066,6534 -225459,O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)N1CCOCC1,0,0.55063385,2675 -225473,COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.39827052,5622 -225478,CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1,1,0.38423607,5981 -225503,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.19349585,14437 -225544,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)c(OC)c1,0,0.3234561,7768 -225556,COc1cccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.26758304,10060 -225557,CC1C(=O)N2CCCc3cc(NC(=O)C4CC4)cc1c32,0,0.2834088,9352 -225563,O=C(NCc1cccnc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.14354701,17971 -225597,O=C(COc1ccccc1F)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.20615664,13595 -225614,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1Cl,0,0.09781382,21148 -225619,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,0,0.4288549,4897 -225635,CCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,0,0.2887706,9135 -225644,O=C(NCc1ccccc1F)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.123002455,19442 -225647,O=C(CSc1ccc(-c2ccco2)nn1)Nc1cccc(F)c1,0,0.17028876,16014 -225648,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1C(F)(F)F,0,0.14893864,17548 -225660,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)N1CCOCC1,0,0.091169655,21557 -225665,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1,0,0.41345653,5225 -225667,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.22301373,12532 -225669,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1Cl,0,0.6778595,1194 -225693,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1,0,0.24494043,11246 -225700,COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.40288532,5490 -225715,COc1cccc(C(=O)NCCS(=O)(=O)N2CCOCC2)c1,0,0.085008964,21916 -225717,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.094940424,21341 -225722,COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.14456913,17880 -225731,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.18494862,14986 -225734,O=C1CC(NS(=O)(=O)c2ccccc2)CN1c1ccc2c(c1)OCCO2,0,0.19255055,14502 -225738,CSc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.0904957,21606 -225751,CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.07468881,22454 -225752,COc1ccc(/C=C/C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,0,0.38960955,5835 -225754,O=C1CC2(CCN(C(=O)c3cccc(Br)c3)CC2)Oc2ccccc21,0,0.20207982,13845 -225758,O=C1CC2(CCN(C(=O)COc3ccccc3F)CC2)Oc2ccccc21,0,0.115862936,19966 -225759,Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.21847552,12819 -225761,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4Cl)CC3)cnc2s1,0,0.40867925,5334 -225770,O=C(NCCc1ccccc1)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.27027166,9924 -225794,Cc1ccc(NC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1,0,0.100030705,21005 -225807,CCOCCn1ccc2c(OCC(=O)NCc3ccccc3)cccc2c1=O,0,0.27191362,9852 -225810,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c(OC)c1,0,0.10961534,20402 -225812,Cc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.10962949,20401 -225824,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)c1,0,0.25869623,10548 -225856,COc1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.23812398,11615 -225858,Cc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c(C)c1,0,0.2833501,9355 -225859,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.29722148,8777 -225864,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1,0,0.23293844,11915 -225870,CC1CC(C)CN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.1280632,19076 -225874,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1,0,0.08595066,21860 -225877,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.4683261,4046 -225879,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.37186638,6306 -225883,CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.29805672,8747 -225898,CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.5606051,2533 -225906,CCC1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C,0,0.25384173,10766 -225925,Cc1ccc(S(=O)(=O)N(C)c2ccc3c(ncn3C)c2[N+](=O)[O-])cc1,0,0.4737775,3952 -225928,C[C@H]1[C@@H](c2ccccc2)O[C@@H](c2ccccc2Br)N1C,0,0.42919612,4883 -225954,O=C1CC(NS(=O)(=O)c2ccc3ccccc3c2)CN1c1ccccc1,0,0.29168352,9032 -225962,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21,0,0.20515282,13661 -225998,CSc1nc(N2CCOCC2)nc2ccc(C)cc12,1,0.4960295,3555 -226010,CCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.23881598,11572 -226018,CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.36853695,6405 -226027,COc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1,0,0.178016,15479 -226043,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,0,0.22317086,12522 -226046,CCOc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1,0,0.12036741,19654 -226052,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccccc1,0,0.43143028,4841 -226053,Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1,0,0.29512697,8868 -226061,COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.106398866,20620 -226069,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,0,0.10991168,20386 -226075,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1c(F)cccc1F,0,0.08047371,22173 -226080,CCOc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.19299506,14470 -226081,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.1713148,15938 -226085,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCC1,0,0.090964586,21578 -226112,COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1OC,0,0.06291346,22909 -226114,CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2s1,0,0.21850769,12816 -226141,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cc(F)cc2s1,0,0.44191578,4608 -226145,CCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.25128576,10903 -226146,CC1CCN(c2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn2)CC1,0,0.3986054,5611 -226153,COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.16394119,16468 -226167,COc1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1,0,0.1584644,16852 -226189,Cc1c(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cccc1[N+](=O)[O-],0,0.16722272,16233 -226201,COc1ccc(OC)c(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.16806033,16175 -226208,COc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.17840281,15449 -226261,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.25043815,10955 -226262,CC(C)CN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.14826061,17603 -226269,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.16523966,16369 -226277,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.10416473,20745 -226278,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.18687236,14871 -226291,Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n(N)c1=O,0,0.08416831,21965 -226298,COCCn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.23592511,11747 -226312,Cc1nc2cc(NC(=O)c3ccc(Br)s3)ccc2s1,0,0.23200057,11973 -226317,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)C1,0,0.05743633,23062 -226323,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1,0,0.16659304,16276 -226339,COc1ccc(OC)c(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1,0,0.40091816,5534 -226344,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1OC,0,0.27576774,9687 -226345,CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2O)C1=O)=C\c1ccccc1,0,0.83483946,257 -226357,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2,0,0.12555064,19255 -226358,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)CC1,0,0.07191811,22567 -226411,O=C(COc1ccccc1)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.25233847,10849 -226414,COc1cc(OC)cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)o2)c1,1,0.5476629,2730 -226415,O=C(CCS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.17199934,15899 -226423,CCOc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.22189234,12603 -226426,Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.24503273,11239 -226439,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.15056324,17451 -226445,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1,0,0.09962417,21030 -226453,CC(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.10119171,20934 -226478,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1,1,0.77989364,507 -226480,COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)C3)cc1,0,0.4756828,3908 -226484,CCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.34353873,7113 -226499,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1OC,0,0.10031275,20988 -226500,CCN(Cc1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.18554534,14954 -226533,CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.6352835,1614 -226535,CN(C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1,0,0.35051998,6910 -226536,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3cccc(C)c3n2)CC1,0,0.09426365,21382 -226554,Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)ccc1F,0,0.26430196,10234 -226614,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.07596314,22394 -226618,COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.22322476,12515 -226634,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCOCC1,0,0.07034069,22633 -226647,CCOC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.1393896,18304 -226650,CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(=O)OC)C1,1,0.524726,3076 -226658,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccccc2OC)cc1,0,0.16177784,16619 -226668,COc1cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc(OC)c1,0,0.21190485,13238 -226701,COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2,1,0.95806575,8 -226712,CCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O,0,0.1673985,16214 -226745,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,0,0.18338707,15094 -226747,CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(CC)C2,0,0.34492585,7067 -226760,Cc1ccc(S(=O)(=O)N2CC(O)C2)cc1,0,0.19063342,14639 -226776,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccco1,0,0.12356121,19399 -226803,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc12,0,0.14337416,17986 -226804,CC(C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.103270546,20793 -226861,O=C(COC(=O)c1cccc(O)c1)Nc1nnc(-c2ccccc2)o1,0,0.21632332,12957 -226871,COc1cccc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1,0,0.07757974,22318 -226890,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1,0,0.12474621,19314 -226894,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.08558049,21881 -226899,CCC(C(=O)OCC(=O)NC(=O)c1ccccc1)c1ccccc1,0,0.23537831,11776 -226916,CN(CC(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.05359332,23164 -226925,COCCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0805819,22170 -226928,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12899837,19001 -226968,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Cl)c1,0,0.14428651,17912 -226974,CCOCN(C(=O)CCl)c1c(C)cccc1CC,0,0.7248188,830 -226975,O=C(O)COc1ccc(Cl)cc1Cl,0,0.17018104,16024 -226976,Cc1c(N)cccc1Cl,0,0.24592042,11186 -227004,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.104563326,20715 -227007,COc1ccc(CNC(=O)COC(=O)C2CC2C)cc1OC,0,0.097189754,21184 -227014,CC1CCC(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)CC1,0,0.03493537,23397 -227021,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Br)o3)CC2)c(C)c1,0,0.060063817,22993 -227040,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.37796882,6149 -227049,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC(=O)N(C)C)cc1,0,0.11058564,20352 -227056,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(-n2cccc2)c1,0,0.15607144,17056 -227069,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.130892,18852 -227075,CSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1,0,0.1021077,20872 -227103,CC(C)CN(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.06332558,22893 -227113,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.118904285,19755 -227149,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)oc(C)c12,0,0.16272895,16553 -227172,COc1ccc(C(CNC(=O)COc2ccccc2)N2CCOCC2)cc1,0,0.14233686,18064 -227177,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(F)cc1,0,0.0953447,21311 -227178,CC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.3030831,8523 -227179,COc1ccc(CC(=O)Oc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.19801499,14124 -227195,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCOc1ccccc1,0,0.11866007,19769 -227228,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2)CC1,0,0.3449458,7064 -227231,CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.077546865,22319 -227234,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.26799622,10041 -227247,CCc1noc(C)c1C(=O)N(CCCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08844459,21725 -227249,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.226497,12312 -227267,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.09793151,21140 -227276,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)cc1,0,0.1748038,15711 -227281,O=C(CCC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1,0,0.19096294,14623 -227283,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2Br)s1,0,0.4121314,5261 -227286,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C(\N)c2ccccc2)cc1,0,0.107296154,20568 -227299,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.30524844,8433 -227332,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.096560396,21224 -227333,CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1CC,0,0.27879602,9551 -227343,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)nc1,0,0.34815928,6986 -227363,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c2cc1C,0,0.3692232,6380 -227364,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1,0,0.122784905,19466 -227366,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1,0,0.13075832,18862 -227372,O=C(Nc1ccccc1N1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.22027299,12705 -227379,Cc1ccc(C)c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1,0,0.30420268,8473 -227407,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.653535,1416 -227417,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1,0,0.2532445,10802 -227424,NC(=O)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.33108065,7522 -227435,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1,0,0.19180918,14565 -227483,COc1ccccc1/C=C/C(=O)NNC(=O)c1cc(C)oc1C,0,0.5123346,3281 -227488,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.33151093,7503 -227498,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2C)cc1,0,0.09932774,21051 -227504,O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ncccc1O,0,0.09807076,21123 -227506,Cc1cc(C)n2nc(SCC(=O)N(C)C3CCCCC3)nc2n1,0,0.10573215,20659 -227524,O=C(Cn1cnc2ccccc2c1=O)NC1CCS(=O)(=O)C1,0,0.0712969,22595 -227525,CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1c(F)cccc1F,0,0.090594105,21600 -227529,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.067580625,22731 -227538,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.08288302,22039 -227540,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccccc1,0,0.060383372,22975 -227544,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.15120567,17401 -227546,COc1ccc(N2CCN(C(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)cc1,0,0.11254513,20210 -227547,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.1337983,18676 -227571,CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1,0,0.17596363,15632 -227576,COc1ccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.14417487,17919 -227598,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.19825505,14106 -227604,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)oc1C,0,0.14615548,17778 -227615,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.09096226,21579 -227620,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.15552193,17085 -227631,O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.05764541,23056 -227635,CCc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.16459204,16421 -227636,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.30199483,8582 -227643,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.13273929,18726 -227666,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.18648666,14898 -227674,Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1,0,0.35321456,6847 -227707,N#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1,0,0.13377224,18679 -227736,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc(F)c(F)c1,0,0.20722552,13521 -227755,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.053265244,23172 -227770,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.13115491,18835 -227774,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.21940434,12765 -227786,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn2ccccc2n1,0,0.22419581,12458 -227800,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.070787154,22616 -227815,O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.52773374,3027 -227823,Cc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.21299152,13172 -227824,Cc1ccccc1OCC(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09264031,21470 -227855,Cc1cccnc1NC(=O)c1ccc2c(c1)OCCO2,0,0.25765687,10608 -227857,O=C(NNC(=O)c1ccccc1Cl)c1csc(N2CCOCC2)n1,0,0.16491759,16404 -227884,COc1ccc(CC(=O)OCC(=O)NCc2ccco2)cc1,0,0.08614395,21848 -227890,Cc1ccc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.19904377,14052 -227894,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.10981771,20391 -227897,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1C,0,0.052694034,23189 -227905,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.13317214,18703 -227972,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.05414925,23151 -227978,COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1C,0,0.2580347,10582 -227983,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O,0,0.11525983,20006 -227986,CC1CN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC(C)O1,0,0.04207461,23348 -227989,COc1ccc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.21704152,12909 -227997,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.15612835,17053 -228008,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.28035882,9486 -228029,O=C(NCC1CCCO1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.12273674,19471 -228034,COCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08735696,21774 -228039,COc1cc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc(OC)c1OC,0,0.20761152,13495 -228041,CCOc1ccc(NC(=O)COc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2OC)cc1,0,0.0714867,22586 -228064,Cc1ccc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.073086426,22522 -228076,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.087110735,21791 -228078,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.075907014,22397 -228084,CC(On1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)C(=O)Nc1ccccc1F,0,0.13277872,18722 -228095,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.19111083,14614 -228096,Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c(C#N)c1C,0,0.10894664,20440 -228098,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)c(F)c1,0,0.09890384,21067 -228115,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1ccccc1,0,0.1636988,16486 -228118,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1,0,0.26737705,10070 -228129,Cc1ccccc1OCCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.2934728,8937 -228140,CCOc1ccc(C(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.25975245,10489 -228144,CC1CCCCC1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.09294858,21455 -228149,COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)N3CCOCC3)ccc2Cl)cc1,0,0.1293522,18969 -228166,CCCCOc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1,0,0.41105837,5283 -228184,CCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08894158,21696 -228196,Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O,0,0.24284516,11344 -228206,CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.055620067,23110 -228224,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.24541415,11214 -228230,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)cc1,0,0.31163317,8201 -228249,CCn1nnc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc21,0,0.13879819,18348 -228251,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCc2ccncc2)cc1,0,0.06689353,22755 -228261,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1,0,0.05136035,23207 -228278,Cc1ccc(OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(Br)c1,0,0.16359292,16495 -228298,CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.05084849,23220 -228302,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCC1,0,0.1472237,17692 -228303,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.46721146,4075 -228304,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NCc1ccccc1,0,0.10811452,20506 -228307,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.10951681,20407 -228330,COc1ccccc1C(=O)COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.059047226,23021 -228346,COc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1,0,0.11603882,19954 -228349,COc1ccc(C(CNC(=O)c2sccc2C)N2CCOCC2)cc1,0,0.17458886,15724 -228360,CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.18140595,15247 -228372,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.11764025,19841 -228389,Cc1noc(C)c1CSc1ccccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.32431236,7738 -228440,Cc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.06630984,22777 -228441,CC1CN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC(C)O1,0,0.10024768,20990 -228464,COc1ccc(-c2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.112200834,20236 -228479,CCOc1ccc(CCNC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1OCC,0,0.21433279,13084 -228495,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.10010946,20996 -228500,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCCCCC1,0,0.14493129,17859 -228523,COc1cc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc(OC)c1,0,0.18447895,15016 -228541,CC(OC(=O)CC1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.0910746,21565 -228547,CCn1c(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.1543046,17170 -228550,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C(C)=O)CC1,0,0.07553055,22418 -228551,COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1OC,0,0.22404449,12470 -228572,COc1ccc(CC(=O)N(C)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16590485,16315 -228603,COc1cccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.060359154,22978 -228611,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1,0,0.10580402,20653 -228621,CCc1ccc(OCC(=O)NNC(=O)Cc2c(F)cccc2Cl)cc1,0,0.16980122,16051 -228624,COc1ccc(CC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.0994637,21043 -228628,COc1cccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.47960067,3838 -228630,CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CCCCC1,0,0.12018898,19662 -228633,CC(OC(=O)CCC1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.096000776,21266 -228645,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(=O)[nH]c1=O,0,0.06487336,22835 -228655,COc1ccc(CC(=O)Nc2ccc(C)cc2O)cc1S(=O)(=O)N1CCOCC1,0,0.117422484,19854 -228658,O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1,0,0.17382404,15792 -228674,CC1CC(C)CN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)C1,0,0.066020235,22791 -228681,Cc1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.08022961,22195 -228684,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(C)cc2)CC1,0,0.18591818,14936 -228687,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.043331236,23339 -228699,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(Cl)cc1F,0,0.13298795,18713 -228711,Nc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl,0,0.79547143,423 -228721,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.099821486,21017 -228732,COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC,0,0.15690145,16980 -228740,CCc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.0832956,22008 -228746,Cc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.082013115,22107 -228752,COc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)cc1,0,0.1997111,14000 -228759,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1,0,0.1106805,20343 -228791,COc1cc(C=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.49637604,3546 -228792,CC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15269256,17288 -228815,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.084967785,21919 -228824,COc1ccc(CC(=O)Oc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.15642434,17025 -228833,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1=COCCO1,0,0.064349346,22861 -228837,CC12CCC(=O)N1C(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2,0,0.16660906,16274 -228842,Cc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.30214792,8577 -228853,Cc1cccc(C)c1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.087518364,21768 -228855,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])s2)c(=O)[nH]c1=O,1,0.19657569,14222 -228865,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1,0,0.22249986,12565 -228876,NS(=O)(=O)c1ccc(CCNC(=O)C2=COCCO2)cc1,0,0.14433748,17903 -228881,Cc1cccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.18698274,14861 -228892,CC1Cc2ccccc2N1C(=O)CSc1ncccn1,0,0.13433951,18641 -228899,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1,0,0.06310484,22901 -228906,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2cccs2)c(=O)[nH]c1=O,0,0.113078445,20173 -228912,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1c(Cl)cccc1C(F)(F)F,0,0.18611003,14928 -228924,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)CC1,0,0.0488666,23255 -228926,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.0570131,23074 -228942,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.08442535,21955 -228951,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1O,0,0.30964634,8279 -228953,CCOc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.14092304,18175 -228963,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1Cl,0,0.13731737,18458 -228965,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=COCCO1,0,0.15424205,17179 -228966,O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1,0,0.09552925,21299 -228968,CCCCn1c(N)c(N(CCOC)C(=O)COc2c(C)cccc2C)c(=O)[nH]c1=O,0,0.07720547,22339 -228974,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.26812142,10030 -228975,COc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)c(OC)c1,0,0.5475885,2732 -228984,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07393965,22489 -228988,CCOc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.14798328,17636 -228989,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)on2)cc1OCC,0,0.14871056,17570 -229007,CCC(C)N(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCS(=O)(=O)C1,0,0.068234876,22706 -229008,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.2170332,12911 -229012,Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(-c3nnco3)cc2)cc1,0,0.14019175,18234 -229024,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1[N+](=O)[O-],0,0.24800187,11087 -229036,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.16325969,16519 -229037,NC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,0,0.12328168,19417 -229038,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.13236722,18756 -229050,O=C(Nc1ccc(Br)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.4390084,4667 -229055,NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2[n+]1[O-],0,0.5512766,2663 -229059,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1,0,0.37613285,6187 -229062,COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.28735626,9191 -229069,Cc1cc(C)c(NC(=O)COC(=O)CCn2c(C)csc2=O)c(C)c1,0,0.09461776,21365 -229075,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCCCC1,0,0.18234825,15175 -229097,CC(C)CN(C(=O)COC(=O)CSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07559022,22416 -229099,CCC(C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,0,0.123042956,19439 -229114,COc1cc(C(=O)Nc2ccc(F)cc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.1540277,17200 -229121,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1,0,0.2055991,13629 -229124,Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.18331493,15103 -229134,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.2662461,10125 -229139,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.17094404,15965 -229148,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.10912414,20428 -229154,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1,0,0.18606897,14931 -229158,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.3157947,8046 -229161,CCCn1nc(C(=O)NNC(=O)CCOc2ccccc2OCC)c2ccccc2c1=O,0,0.15878482,16822 -229182,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.21705608,12906 -229191,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nccn1C,0,0.038137473,23383 -229199,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1,0,0.15599644,17059 -229209,COc1ccccc1C(=O)NC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.23540153,11773 -229228,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1,0,0.2240426,12471 -229234,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1CCCCC1C,0,0.09310647,21446 -229238,O=C(OCC(=O)N1CCCC1=O)c1nc(Cl)ccc1Cl,0,0.06454479,22851 -229266,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.100950606,20949 -229284,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.16634832,16289 -229309,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccccc3F)oc(C)c12,0,0.27991334,9506 -229312,CC(OC(=O)c1ccc(OCC2CCCO2)cc1)C(=O)N(C)Cc1ccccc1,0,0.15575607,17072 -229337,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(-n2cccc2)c1,0,0.1433274,17987 -229357,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.14785254,17646 -229358,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)C1=O,0,0.0674121,22736 -229360,CCN(CC(=O)Nc1ccccc1OC)C(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.30666962,8377 -229386,CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.2394756,11537 -229395,Cc1ccc(C(=O)Nc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.22168991,12618 -229413,CC(CCc1ccccc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.15632121,17035 -229415,Cc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.17550828,15658 -229436,Cc1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.25360602,10777 -229439,COCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.06078535,22967 -229445,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.055253487,23119 -229481,Cc1cccc(C(=O)NCC(=O)NC2CCC(C)CC2)c1,0,0.061145436,22955 -229483,O=C(NNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1,0,0.289088,9127 -229494,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1OCC,0,0.11390669,20112 -229506,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.08367026,21999 -229518,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)ccc1O,0,0.13147941,18812 -229521,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.1879749,14799 -229529,CCOC(=O)Cc1csc(SCC(=O)NC2CCC(C)CC2)n1,0,0.07088853,22613 -229550,Cc1ccc(C)c(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c1,0,0.40068653,5543 -229567,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Cl)c(Cl)c1,0,0.19648694,14234 -229577,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.23042244,12074 -229584,COc1ccc(CN(C)C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(OC)c1,0,0.2796497,9518 -229596,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c(C)c1,0,0.07471458,22453 -229612,O=C(COC(=O)c1cnccn1)Nc1ncc(Cl)cc1Cl,0,0.13815002,18395 -229614,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.06931678,22670 -229649,COc1ccc2oc(C(=O)OCC(=O)NCc3ccco3)c(C)c2c1,0,0.254799,10732 -229650,O=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.086079165,21852 -229657,Cc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.18926671,14709 -229659,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1,0,0.403623,5464 -229675,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1csc(N2CCOCC2)n1,0,0.13786642,18418 -229681,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.05657717,23094 -229682,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1,0,0.27909744,9538 -229683,C/C=C/c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1,0,0.23158668,12008 -229689,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)C2(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.082168944,22095 -229703,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(F)(F)F)cc1,0,0.23298636,11910 -229708,CC(C)(CNC(=O)c1cc2c(s1)CCCC2)N1CCOCC1,0,0.2721792,9840 -229725,CCOC(=O)Cc1csc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.06007179,22992 -229728,COc1ccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)cc1,0,0.21722284,12895 -229734,COc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(C)cc2)cc1,0,0.16301729,16536 -229761,Cc1ccc(NC(=O)C2CC2C)cc1S(=O)(=O)N1CCOCC1,0,0.2785484,9565 -229782,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.13923885,18314 -229791,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(=O)[nH]c1=O,0,0.10144285,20910 -229798,CCOc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1OCC,0,0.12582067,19239 -229807,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1OC,0,0.33211702,7482 -229808,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.15297474,17271 -229813,COc1ccc(C(CNC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)N2CCCC2)cc1,0,0.48198536,3799 -229829,CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1,0,0.23151626,12009 -229831,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1OC(F)F,0,0.20835367,13445 -229833,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.04307504,23341 -229834,Cc1ccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc1,0,0.13657422,18505 -229840,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.27142674,9868 -229879,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C,0,0.1386516,18360 -229886,CC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)nc1-c1ccccc1,0,0.47485214,3928 -229892,CSc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.09602164,21263 -229894,COc1ccccc1C(=O)NC(=O)CSc1nncn1C,0,0.097292,21176 -229903,Cc1ccc(NC(=O)C(C)OC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.15908782,16802 -229915,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1,0,0.056703273,23086 -229934,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.0713155,22593 -229938,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1,0,0.20251834,13816 -229961,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2493134,11022 -229980,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.19229476,14520 -229986,CCOc1ncccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.1811913,15263 -230002,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.109095365,20431 -230014,O=C(Nc1ccccc1N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.4135925,5218 -230025,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(S(N)(=O)=O)ccc3OC)c2)cc1,0,0.21778817,12862 -230040,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccccc1,0,0.049289737,23250 -230042,CN1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.11647563,19923 -230070,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1NCCO,0,0.3892051,5848 -230077,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O,0,0.06916887,22674 -230078,CC(C)CN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10717707,20573 -230081,COc1ccc(CCNC(=O)COC(=O)c2ccccc2NCCO)cc1OC,0,0.12110318,19586 -230082,Cc1cccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.20563924,13621 -230088,O=C(COC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1,0,0.35486126,6799 -230099,CCCCn1c(N)c(N(CCOC)C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O,0,0.11183637,20252 -230107,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.10366033,20772 -230121,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.3348428,7386 -230138,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1C,0,0.09715542,21190 -230140,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.14574783,17812 -230159,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1,0,0.13134176,18818 -230189,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O,0,0.0806212,22167 -230196,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(C(F)(F)F)cc1,0,0.35894084,6669 -230211,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.44638777,4510 -230212,CC(C)CN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06359479,22881 -230228,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.08097112,22153 -230234,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)c(C)c1,0,0.12866698,19027 -230238,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc[nH]1,0,0.07712559,22342 -230244,O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.13243896,18750 -230263,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24028541,11495 -230264,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1OC,0,0.17323561,15831 -230269,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccncc2)c1,0,0.17391603,15788 -230279,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.42738163,4927 -230284,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1,0,0.092548825,21475 -230292,Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.07453799,22460 -230305,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.24329785,11326 -230306,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1,1,0.7436523,720 -230319,CCCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12817769,19063 -230359,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccn3)cc2)CC1,0,0.17628053,15608 -230364,CC(Sc1nccn1C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.046294816,23306 -230366,O=C(Nc1ncccc1O)c1ccc(C(=O)c2ccccc2)cc1,0,0.31390357,8112 -230375,O=C(NCC1CCCO1)c1ccc(COc2ccccc2)o1,0,0.1667587,16268 -230381,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)C1=O,0,0.34908032,6960 -230430,Cc1cccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1,0,0.2973763,8767 -230435,O=C(CNC(=O)c1ccccc1Br)NCCSc1ccc(Br)cc1,0,0.11684348,19896 -230457,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Cc1ccccc1,0,0.3041056,8478 -230458,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1,0,0.4227819,5029 -230459,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccccc2)CC1,0,0.17821313,15465 -230469,CSc1ncccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.122461915,19488 -230495,Cc1cc(Br)ccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.13711976,18468 -230496,CCCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13183454,18789 -230498,COc1ccccc1C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.23601966,11738 -230512,CCOc1ccc(C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.19159792,14582 -230517,Cc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(Cl)c1,0,0.16801585,16177 -230536,Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)o2)o1,0,0.07910893,22238 -230557,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.05716477,23067 -230574,COCCN(C(=O)COC(=O)Cc1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.057969674,23051 -230578,CCc1ccc(-c2nc(SCC(=O)NC3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.09121893,21555 -230590,COc1ccccc1C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.0729794,22527 -230591,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c(O)c1,0,0.13904184,18331 -230598,CC(C)Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc(O)cc1=O,0,0.30789185,8332 -230599,Cc1cc(C)c(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1,0,0.21725364,12891 -230600,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.15958914,16767 -230611,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1,0,0.13771309,18428 -230618,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O,0,0.09967913,21026 -230632,O=C(Oc1ccc(F)c(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.25020403,10973 -230636,CCCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.096468754,21231 -230640,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.33649382,7312 -230644,O=S(=O)(Nc1c(F)cccc1F)c1ccc(Cl)nc1,0,0.21577205,12981 -230649,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.2137608,13119 -230659,O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.20304647,13777 -230664,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.071940325,22565 -230665,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.08086633,22157 -230667,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)cc1,0,0.14342234,17983 -230673,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.09229153,21491 -230701,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1OC,0,0.06906918,22680 -230702,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.03165792,23409 -230707,CC(OC(=O)CC1CCCC1)C(=O)Nc1ccc(Cl)cn1,0,0.20164011,13879 -230712,CC1CCCC(C)N1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.2120808,13229 -230716,COc1ccccc1CNC(=O)COc1cccc(-n2cnnn2)c1,0,0.08156525,22128 -230717,CCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13166198,18802 -230737,CC(Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13825133,18387 -230750,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.089903355,21640 -230789,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCS(=O)(=O)C1,0,0.027024293,23421 -230801,Cc1ccc(NC(=O)c2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.26956958,9955 -230809,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.06496946,22831 -230815,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.16130573,16652 -230836,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCC1,0,0.10253963,20837 -230839,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.35725647,6731 -230849,COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N(C)C,0,0.38540012,5950 -230856,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.0832285,22012 -230865,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(C)cc1,0,0.21388689,13110 -230881,Cc1ccccc1SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc1ccccc1C,0,0.10265882,20832 -230893,Cc1ccc(F)cc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.21300705,13170 -230908,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NNC(=O)c3ccccc3O)c2)cc1,0,0.4292612,4882 -230909,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C3SCCS3)cc2)cc1OCC,0,0.15648673,17017 -230911,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.10783854,20525 -230915,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.2769537,9641 -230926,COc1ccccc1-n1nnnc1SCC(=O)NCC1CCCO1,0,0.08713202,21788 -230928,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC(C)C2C)cc1,0,0.062929265,22907 -230934,COc1ccc2oc(C(=O)OCC(=O)N(C)C3CCCCC3)c(C)c2c1,0,0.28846276,9149 -230955,CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.26498857,10201 -230961,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.091392554,21545 -230996,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1OCC,0,0.40512854,5423 -231004,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1,0,0.119935505,19678 -231006,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1CC,0,0.07051855,22624 -231009,COCCN(C(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05087159,23219 -231021,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.10354411,20777 -231033,CC(NC(=O)COC(=O)C1CCC1)c1ccccc1,0,0.059136346,23016 -231042,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)o1,0,0.16452622,16425 -231043,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2OC)c1,0,0.13824949,18388 -231060,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.08926496,21672 -231062,Cc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)nc1,0,0.124205574,19352 -231066,CN(C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19467022,14349 -231080,COc1ccc(CC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.09027759,21621 -231084,CC(C)CN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10002236,21006 -231100,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)c2cc1C,0,0.3771409,6168 -231103,O=C(COC(=O)c1ccc(Cl)nc1)NNC(=O)c1ccc(Cl)cc1,0,0.10793682,20515 -231104,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCN(C(C)=O)CC1,0,0.0824281,22074 -231118,CC(OC(=O)c1ccc2ncsc2c1)C(=O)NC1CCCCC1C,0,0.20437741,13708 -231127,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSCc1c(C)noc1C,0,0.12715879,19138 -231137,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.41544688,5187 -231139,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.0919279,21515 -231142,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1,0,0.0944774,21368 -231143,O=C(OCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.39143452,5793 -231155,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.1479079,17643 -231167,O=C(CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1C(F)(F)F,0,0.24546252,11210 -231169,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.13689436,18480 -231173,Cc1ccnc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1,0,0.23377755,11861 -231188,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.03867569,23378 -231189,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(F)cc1)CS2,0,0.07769932,22310 -231194,CCOC(=O)C1=C(COC(=O)CCOc2cccc(C)c2)NC(=O)NC1C,0,0.23159064,12007 -231203,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.10469308,20712 -231206,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(C(F)(F)F)cc1,0,0.18856858,14767 -231219,COc1ccccc1OCCNC(=O)c1ccc(C)o1,0,0.15231134,17320 -231225,O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCCC1,0,0.14259551,18039 -231226,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1,0,0.1542528,17177 -231233,Cc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1,0,0.053326465,23170 -231234,Cc1cc(NC(=O)CSCC(=O)OC(C)C(=O)N(C)Cc2ccccc2)no1,0,0.07230151,22548 -231259,COc1cc(-c2nnc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)o2)cc(OC)c1OC,0,0.2788843,9549 -231280,COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2604704,10455 -231289,N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.08961934,21657 -231295,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1,0,0.23418789,11838 -231301,Cc1cc(-c2csc(NC(=O)C3=COCCO3)n2)c(C)n1C,0,0.51174223,3287 -231302,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccco1,0,0.31187093,8188 -231305,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)ccc1F,0,0.2025106,13818 -231331,COc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)ccc1OCC(C)C,0,0.08236835,22082 -231336,COCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.2881935,9160 -231350,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1,0,0.25155774,10886 -231364,COCCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.16397293,16463 -231391,COCCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09238918,21486 -231407,Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1,0,0.24668133,11146 -231412,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1ccccc1OC)N1CCCC1,0,0.09079938,21591 -231433,CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(=O)[nH]c1=O,0,0.038510025,23380 -231441,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.19508465,14320 -231466,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)cc1OCC,0,0.25477505,10733 -231478,Cc1sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1-c1ccc(F)cc1,0,0.4706937,4004 -231487,CC(Oc1ccccc1F)C(=O)NNC(=O)CCS(=O)(=O)c1ccccc1Cl,0,0.11527537,20004 -231493,O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1368361,18484 -231508,COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.10839379,20475 -231517,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.23796503,11625 -231523,C=CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.14504907,17854 -231525,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1,0,0.15545653,17090 -231530,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.15138696,17382 -231545,CCC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1,0,0.048025507,23276 -231563,Cc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1O,0,0.1640829,16456 -231565,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)C1=COCCO1,0,0.21774769,12865 -231580,O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1,0,0.09486555,21346 -231584,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.16676296,16267 -231596,COc1ccc(C(C)=O)cc1COC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.12467345,19322 -231600,CCCCn1c(N)c(N(CCOC)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O,0,0.09662828,21219 -231644,Cc1cc(C)nc(SCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)n1,0,0.124083035,19364 -231645,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.047394466,23286 -231648,COc1cccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)c1,0,0.19361496,14422 -231649,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N3CCOCC3)CC2)cc1,0,0.032408133,23407 -231650,COc1ccc(/C=C/C(=O)OC(C)C(=O)c2ccccc2)cc1OC,0,0.23886736,11569 -231698,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1,0,0.051693834,23201 -231707,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1,0,0.2278768,12232 -231728,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.26385573,10256 -231729,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC(=O)NC1CCCCC1,0,0.0724349,22544 -231733,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccncc1,0,0.054997347,23128 -231735,O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.20629427,13585 -231761,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F,0,0.25499249,10724 -231764,CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1,0,0.16219765,16589 -231765,Cc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.18381907,15061 -231769,CCOC(=O)C1=C(COC(=O)c2ccc(OC(C)C)cc2)NC(=O)NC1C,0,0.21850689,12817 -231784,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1ccccc1,0,0.07418143,22476 -231795,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)NCC1COCCO1,0,0.10069964,20965 -231798,O=C(COC(=O)CN1C(=O)COc2ccccc21)NCc1ccc(F)cc1,0,0.10494809,20698 -231803,O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccccc1,0,0.28980407,9105 -231804,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.09811393,21116 -231818,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.084433995,21954 -231822,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.06440119,22858 -231849,CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(OC)cc1,0,0.11165627,20271 -231850,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccco2)CC1,0,0.18100904,15279 -231853,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.096152656,21257 -231863,Cn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.19568865,14276 -231866,CC(C)(C)N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.1741498,15767 -231879,COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.076880135,22353 -231887,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.16726346,16228 -231899,Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1,0,0.27205828,9847 -231904,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,0,0.23524666,11785 -231927,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,0,0.5796953,2263 -231936,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.23383579,11854 -231937,OCC(O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.22844277,12202 -231949,CN1CC(=O)N=C1N,0,0.21489595,13050 -231961,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0,0.28686178,9216 -231995,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.18881108,14742 -232011,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.23341322,11882 -232017,NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.09151742,21537 -232041,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC,0,0.8475759,215 -232042,CC(=O)NC1C(OCCOc2ccc(Cl)cc2Cl)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.27592847,9681 -232058,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1c(C)csc1=O,0,0.06801305,22712 -232068,COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC,0,0.6767964,1205 -232075,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1F,0,0.2923612,8986 -232076,CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.20379674,13734 -232102,CCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.07086562,22614 -232114,CCCCCN(C(=O)CCC(=O)OCCOc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.22929291,12144 -232116,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.3719153,6303 -232134,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1C,0,0.07116056,22601 -232155,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C)CC1,0,0.09849798,21085 -232156,Cc1sc(NC(=O)C2=COCCO2)nc1-c1ccc(F)cc1,0,0.6726556,1235 -232171,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.38548523,5948 -232193,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)cc1,0,0.17477411,15712 -232207,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.13745165,18447 -232214,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc2ccccc2c1,0,0.080061555,22200 -232215,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1ccccc1,0,0.23747782,11657 -232227,CCCCn1c(N)c(N(CC(C)C)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.09841587,21094 -232258,CC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19096448,14622 -232261,COc1ccccc1C(C)NS(=O)(=O)c1ccc(Cl)nc1,0,0.3112131,8221 -232268,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)C1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.025348913,23424 -232274,O=C(c1ccc2ncsc2c1)N1CCCC(C(F)(F)F)C1,0,0.16605951,16304 -232286,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCC(C(F)(F)F)C1,0,0.10376614,20766 -232305,CC(Oc1ccc(F)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25953916,10506 -232311,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C,0,0.2081115,13467 -232331,Cc1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.078449875,22273 -232334,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1,0,0.1584761,16851 -232344,CC(C)Oc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.3245535,7732 -232355,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14974125,17501 -232364,C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1C,0,0.17894086,15413 -232375,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCC(=O)c1ccc(F)cc1,0,0.090931416,21582 -232391,COc1cc(C(=O)OCC(=O)NC2CCCCCC2)ccc1OCC(C)C,0,0.16180602,16616 -232397,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,0,0.33488452,7383 -232407,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(Br)s1,0,0.31992677,7890 -232437,COc1ccccc1OCC(=O)NCC(C)NC(=O)COc1ccccc1OC,0,0.048537716,23266 -232448,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1,0,0.12589678,19235 -232473,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1sc2c(c1C(N)=O)CCC2,1,0.35732758,6727 -232488,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccccc3C(C)CC)C2)c(=O)[nH]c1=O,0,0.077648744,22314 -232500,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccncc1,0,0.08298421,22032 -232510,C=CCNc1nc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cs1,0,0.39823028,5625 -232515,COc1ccc(OCCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.10878346,20452 -232526,CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.12236922,19497 -232548,COc1ccccc1C(=O)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1,0,0.09244825,21482 -232552,CC(C)(C)c1csc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)n1,0,0.4497729,4432 -232554,COCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18010005,15339 -232572,O=C(COC(=O)CCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.11823089,19795 -232587,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccccc2F)NC(=O)NC1C,0,0.12303198,19440 -232651,CN(C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1,0,0.1354876,18571 -232662,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nc(-c2cccs2)cs1,0,0.5378732,2884 -232663,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1,0,0.15807652,16886 -232677,CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.07819254,22284 -232689,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.03344992,23406 -232690,CC(C)CN(C(=O)COC(=O)CCCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10399639,20758 -232695,Cc1cccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)c1,0,0.071303375,22594 -232704,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC,0,0.39453775,5723 -232711,C=CCn1c(SC(C)C(=O)Nc2ccc(F)c(F)c2F)nnc1C1CC1,0,0.18919203,14715 -232716,O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)OCCO2,0,0.15094583,17425 -232725,CCn1c(SCC(=O)N(C)CC(=O)Nc2cccc(OC)c2)nnc1-c1ccco1,0,0.06691504,22754 -232748,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.07036704,22632 -232754,Nn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1,0,0.09405323,21402 -232776,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(OC)cc2OC)CC1,0,0.088210195,21733 -232780,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OC,0,0.0756223,22412 -232791,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C)cc2)CC1,0,0.06503323,22829 -232796,COc1ccc(NC(=O)CN(C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.08502983,21913 -232818,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.09633459,21241 -232821,O=C(NC1CC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.10514428,20691 -232845,CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.049922824,23238 -232849,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCC(=O)c1ccc(C)cc1,0,0.095137954,21327 -232856,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.0710495,22604 -232869,CCOc1ccc(C(C)=O)cc1COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.21003406,13361 -232879,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)ccc2C)cc1,0,0.1765641,15577 -232906,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.14584953,17801 -232910,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CC1OC(=O)c2ccccc21,0,0.21115218,13286 -232911,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.04518608,23321 -232919,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NNC(=O)c1csc(N2CCOCC2)n1,0,0.08371066,21996 -232922,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.42908227,4887 -232928,Cc1cc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1,0,0.19286151,14479 -232949,CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11271489,20198 -232962,O=C(NNC(=O)C1CCC1)c1ccc(Br)cc1,0,0.048089042,23274 -232966,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OCC,0,0.10745234,20559 -232986,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.08223183,22090 -232990,CCC(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1,0,0.12674056,19169 -232998,CCCN(C(=O)CSCc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13857172,18364 -233031,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCC1,0,0.060050774,22995 -233041,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.18581177,14944 -233087,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc(Br)o1,0,0.054382123,23146 -233109,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1NCCO,0,0.14437383,17898 -233141,CC(C)CN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0569202,23080 -233150,CC(C)CN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05348712,23167 -233151,COc1cc(C(C)=O)ccc1OCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24537246,11217 -233166,COCCCNC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.098681346,21076 -233171,Cc1cccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.34794542,6993 -233173,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c23)cc1,0,0.696552,1024 -233174,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)CC1,0,0.116865896,19892 -233176,CC(C)CN(C(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1,0,0.48833108,3688 -233180,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.43167555,4832 -233189,COc1ccc(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)cc1,0,0.122281976,19507 -233195,COC(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)cc([N+](=O)[O-])c1,0,0.1491351,17537 -233200,O=C(CSC(=S)N1CCCC1)NCCc1ccccc1,0,0.1198837,19681 -233201,COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1OC,0,0.09720763,21181 -233211,O=C(NNC(=O)c1cc(Br)c(Br)s1)c1csc(N2CCOCC2)n1,0,0.3379708,7273 -233217,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)cc1,0,0.1606116,16704 -233265,CCCNC(=O)c1ccc(Cn2cc(-c3ccc(OC)cc3)nc2C(C)N)cc1,0,0.59933335,2009 -233366,CCC(C)c1ccccc1NC(=O)C(C)OC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.09616681,21255 -233372,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.21556485,13006 -233376,Cc1cccnc1NC(=O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.10760523,20546 -233388,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1,0,0.10408957,20751 -233401,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.19526666,14305 -233407,COc1ccc(-c2csc(NC(=O)CSc3nnnn3C)n2)c(OC)c1,0,0.4033838,5474 -233410,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2cccc(Cl)c2)no1,0,0.14081964,18181 -233413,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1C,0,0.4565216,4275 -233430,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-c2ccccc2)cc1,0,0.2089491,13416 -233438,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.19064343,14638 -233440,CCCCc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.15869786,16828 -233468,COC(=O)[C@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C,0,0.2918916,9016 -233491,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.2717249,9857 -233492,CN(Cc1cccc(Cl)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.12847795,19040 -233506,CC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1,0,0.02823726,23419 -233511,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccco3)c2)cc1,0,0.2882482,9158 -233516,Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.18445763,15018 -233518,CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(Cl)s1,1,0.39263812,5768 -233520,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.05076013,23223 -233527,Cc1ccc(Cl)c(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.23294027,11914 -233531,CN(Cc1ccc(F)cc1)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.23671044,11698 -233602,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1,0,0.052701738,23186 -233603,Cc1ccc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)nc1,0,0.2826242,9386 -233611,Cc1cccc(C(=O)NCC(=O)NCCCSc2ccccc2)c1,0,0.0783298,22280 -233618,O=C(COC(=O)c1ccc(Br)o1)NCCNC(=O)COC(=O)c1ccc(Br)o1,0,0.06120881,22954 -233627,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)nc1,0,0.06257742,22916 -233633,CC12CCC(=O)N1C(C(=O)Nc1ccccc1F)CS2,0,0.107839525,20524 -233636,CCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.08858699,21716 -233650,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(C)c1,0,0.5477517,2728 -233654,CCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.061263442,22951 -233669,O=C(Nc1cc(F)ccc1F)c1cccc(-n2cnnn2)c1,0,0.18615277,14925 -233670,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2CCCC2)c(=O)[nH]c1=O,0,0.10425437,20739 -233672,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C(C)Oc2ccc(F)cc2)CC1,0,0.33745703,7291 -233682,O=C(COC(=O)c1cccc(OC(F)F)c1)NC(=O)NC1CCCCC1,0,0.14242664,18057 -233699,Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2Oc2ccccc2)no1,0,0.21892653,12793 -233700,CC1(C(=O)OCC(=O)NC(=O)c2ccccc2)CC1(Cl)Cl,0,0.19811068,14116 -233720,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCc2ccco2)cc1,0,0.042889215,23343 -233727,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.10791623,20518 -233748,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.08194486,22112 -233758,O=C(COc1ccccc1Br)c1ccc2c(c1)OCO2,0,0.3646046,6515 -233776,CC1(C)NC(=O)N(CC(=O)N2CCCC(C(F)(F)F)C2)C1=O,0,0.09542466,21305 -233783,Cc1ccc(Sc2ncccc2C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c(C)c1,0,0.39928252,5584 -233804,CCc1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.24112618,11442 -233807,CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.14409144,17925 -233815,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.119599506,19704 -233822,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.06341563,22889 -233835,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2ccccc2OC)on1,0,0.49479926,3569 -233850,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1,0,0.053665847,23162 -233855,CCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.06625315,22780 -233857,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1,0,0.0951872,21322 -233859,Cn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.12354519,19400 -233862,Cc1ccccc1OCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15694806,16977 -233870,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1,0,0.34249446,7137 -233908,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.08491454,21925 -233913,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.25030446,10964 -233922,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.26302743,10303 -233924,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c(=O)[nH]c1=O,0,0.03566884,23392 -233927,CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.051273055,23211 -233934,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.13034864,18899 -233957,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1,0,0.13072594,18867 -233989,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C,0,0.314414,8092 -234014,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3O)CC2)cc1C,0,0.0657403,22808 -234015,COc1ccc(N2CCN(C(=O)CSc3nc(C)cs3)CC2)cc1,0,0.18667652,14883 -234031,O=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18311419,15122 -234036,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.10101711,20943 -234069,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC1=CCCCC1,0,0.16441873,16437 -234071,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.15994254,16745 -234072,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1C,0,0.2508014,10937 -234097,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O,0,0.45892188,4228 -234111,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.17863457,15433 -234149,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)c1,0,0.26326165,10288 -234153,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccco1,0,0.33489853,7382 -234159,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1,0,0.22575898,12358 -234163,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OCC,0,0.288261,9157 -234170,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.1060537,20643 -234183,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(N)s1,0,0.048521787,23267 -234206,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O,0,0.064893655,22833 -234221,CC1CCCCN1C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.16261016,16567 -234224,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCOCC1,0,0.11870289,19765 -234237,O=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.052863155,23179 -234239,COc1cc(C#N)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.11682278,19898 -234257,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)c2)CC1,0,0.2190109,12788 -234268,CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)CC1,0,0.12196193,19530 -234269,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.06686094,22758 -234280,CCN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCCCC1,0,0.119035006,19742 -234286,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4C(F)(F)F)cc3c2C1,0,0.48204428,3794 -234297,Cc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1O,0,0.18440989,15020 -234311,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2C1=O,0,0.19803768,14122 -234324,COc1ccc(NC(=O)CSCC(=O)OCc2cccc(OC)c2OC)cc1,0,0.15911645,16800 -234333,CCc1cccc(C)c1NC(=O)COC(=O)Cn1c(C)csc1=O,0,0.087278865,21776 -234362,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)N2CCOCC2)cc1,0,0.27497455,9724 -234385,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCc2ccccc21,0,0.19920996,14038 -234398,Nc1nnc(SCC(=O)NC2CCCCCCC2)s1,0,0.115598455,19981 -234399,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Br)s2)c(=O)[nH]c1=O,0,0.16206601,16598 -234407,O=C(CSc1cn[nH]n1)Nc1ccccc1F,0,0.16082802,16685 -234412,CN(C)C(CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1,0,0.3613639,6597 -234414,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1cccs1,0,0.11161082,20276 -234419,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(F)cc1F,0,0.13225949,18764 -234423,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.2464985,11155 -234432,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)C1=O,0,0.12578237,19241 -234440,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.263553,10271 -234445,CCOc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.2425048,11361 -234454,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.11815362,19802 -234461,CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.063218184,22898 -234491,COc1ccc(C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.118296616,19790 -234496,CCOc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.13761239,18435 -234504,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.19644313,14235 -234518,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1,0,0.21486431,13053 -234524,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(SC)cc3)c2)cc1,0,0.4050216,5426 -234527,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.0652974,22821 -234536,C=CCn1c(C)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12,0,0.26143262,10391 -234559,N#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1,0,0.04283835,23344 -234566,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)c2)CC1,0,0.031652667,23410 -234575,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.20200846,13851 -234578,COc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)c(OC)c1,0,0.23636258,11720 -234582,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1Br,0,0.10541806,20678 -234587,CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.059771284,23004 -234604,CCOc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OCC,0,0.19352163,14434 -234608,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCCO2)c(=O)[nH]c1=O,0,0.104126774,20747 -234619,COc1cccc(CN(C)C(=O)CNC(=O)c2cccs2)c1OC,0,0.08926511,21671 -234620,COc1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.115063265,20018 -234636,Cc1ccnc(NC(=O)CNC(=O)COc2ccccc2)c1,0,0.06763127,22728 -234650,CCCCC1CCC(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.20275682,13798 -234653,CCCCN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.059478298,23009 -234660,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1525874,17298 -234678,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.11778485,19826 -234694,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1OCC,0,0.14818734,17614 -234698,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)c1,0,0.120074004,19668 -234704,CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.158689,16829 -234707,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccccc2OC)N2CCCC2)c1,0,0.19299556,14469 -234713,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.13649341,18510 -234718,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.21048135,13330 -234742,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14310627,18001 -234747,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.1209043,19611 -234755,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1,0,0.14001212,18251 -234768,Cc1ccnc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1,0,0.6426441,1534 -234771,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.086794145,21805 -234777,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.19239138,14509 -234778,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.4703151,4011 -234798,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.12247706,19487 -234813,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCCC1,0,0.23675434,11694 -234821,Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(Br)o3)n2)cc1,0,0.2945788,8887 -234826,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.10628827,20629 -234831,COc1ccccc1C(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.103586785,20776 -234833,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.07551221,22421 -234841,COc1ccc(C(CNC(=O)CCNC(=O)c2ccc(Br)cc2)N2CCOCC2)cc1,0,0.06332936,22892 -234848,O=C(Nc1nc2ccccc2[nH]1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.2531958,10806 -234852,CCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.070415005,22629 -234859,O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCc2ccccc21,0,0.25555658,10697 -234912,CCCn1c(N)c(N(CCOC)C(=O)C(C)Oc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.07292327,22528 -234922,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.087052934,21793 -234942,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC(=O)Nc1ccccc1Br,0,0.08145819,22132 -234953,CC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.11740589,19856 -234970,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,0,0.13405623,18660 -234973,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.09200153,21510 -234976,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1,0,0.1502901,17463 -234983,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)[nH]c1=O,0,0.08723715,21778 -235000,COc1ccccc1CNC(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.07147674,22587 -235007,O=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl,0,0.51352876,3260 -235017,COCCN(C(=O)COc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14820409,17611 -235029,Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)nc1,0,0.40858364,5341 -235031,C/C=C/c1ccc(OCC(=O)OCC2=C(C(=O)OCC)C(C)NC(=O)N2)c(OC)c1,0,0.56758523,2425 -235034,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.15685482,16984 -235038,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.23389232,11851 -235053,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.42253587,5040 -235075,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1C,0,0.26969075,9950 -235082,CC[N+](C)(C)c1cccc(O)c1,0,0.27080837,9901 -235097,CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccccc2OC)cc1,0,0.08316305,22016 -235098,CCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.11414645,20095 -235101,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.1893168,14705 -235104,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,0,0.3745457,6238 -235113,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.23928182,11544 -235124,CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.41130728,5278 -235149,O=C(NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1,0,0.03459043,23400 -235152,Cc1cc(C(=O)NNC(=O)c2cccs2)c(C)o1,0,0.2119066,13237 -235153,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.17889774,15417 -235156,C=CCSc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.23069203,12056 -235187,CCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11718554,19869 -235194,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1,0,0.09277961,21463 -235228,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19011322,14669 -235229,CC(=O)OCC[N+](C)(C)C,0,0.22013693,12713 -235233,Nc1ccc(C(=O)[O-])c(O)c1,0,0.22039141,12697 -235236,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.30997932,8270 -235243,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.53526706,2932 -235262,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.23229998,11955 -235263,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,0,0.44156453,4614 -235306,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.25088206,10928 -235307,Cc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1C,0,0.29823235,8744 -235315,CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1,0,0.89554334,71 -235336,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,0,0.25940436,10514 -235341,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.09820324,21109 -235358,NS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.1959788,14259 -235359,Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21,0,0.624108,1738 -235377,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)n3C)cs2)n1,0,0.5749669,2316 -235385,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,0,0.57332563,2339 -235388,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0,0.26363012,10265 -235398,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.1492668,17525 -235421,CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12776239,19097 -235430,COc1ccccc1C(=O)NCCC(=O)NC1=NCCS1,0,0.08269072,22063 -235441,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.45878056,4229 -235465,COc1ccc(CCn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)cc1,1,0.15524834,17104 -235480,O=C(COC(=O)C1CC1)NC(=O)c1ccccc1,0,0.07674829,22361 -235493,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.23116781,12035 -235498,O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(NC(=O)c2ccco2)cc1,0,0.19301376,14467 -235505,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1,0,0.067032546,22751 -235506,N#Cc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.3548325,6800 -235511,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OC)cc2)NC(=O)NC1C,0,0.18910965,14727 -235514,Cc1cc(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)n1-c1ccccc1,0,0.15786923,16902 -235543,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)NCCc1ccccc1,0,0.2485523,11058 -235556,Nc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.12494423,19301 -235559,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C,0,0.3799024,6096 -235561,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(N)s2)cc1,0,0.05117556,23214 -235592,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(OC)c1,0,0.3909724,5802 -235595,O=C(NNC(=O)c1cc(Br)c(Br)s1)c1ccncc1,0,0.17628363,15606 -235599,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)CC1,0,0.17257917,15869 -235623,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,0,0.2652134,10185 -235641,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.7480233,693 -235645,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.40045902,5548 -235671,COc1cccc(NC(=O)C2CC2)c1,0,0.18265218,15149 -235714,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.78185284,491 -235724,C[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.055470977,23114 -235727,Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.052109122,23196 -235746,C=CC(C)(O)CCC=C(C)C,0,0.4301103,4861 -235756,COC(=O)CC#N,0,0.22943139,12130 -235769,O=C(O)CCn1cc(-c2ccc(F)cc2)nc1-c1ccncc1,0,0.19264053,14495 -235777,COc1ccc(C2=NCCn3nc4cc(OC)ccc4c32)cc1,0,0.5422134,2815 -235784,COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c1,0,0.265413,10171 -235795,CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O,0,0.24202053,11388 -235796,O=C(O)C1CCCCC1C(=O)Nc1cccc(Br)c1,0,0.19442269,14367 -235819,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.37158734,6310 -235826,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.36019287,6634 -235828,C[C@@]12C(=O)Nc3cc(F)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8210179,308 -235829,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.21348956,13143 -235835,C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8277468,279 -235838,COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.86131954,159 -235841,COc1ccc2c3n(nc2c1)CCN=C3c1ccc(Cl)cc1,0,0.60221213,1974 -235850,Fc1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.398248,5624 -235863,CCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.19641867,14237 -235889,c1ccc(NC2=NCCN2CCCC2CCCCC2)cc1,0,0.27158546,9861 -235900,NCCCCC(=O)O,0,0.15010034,17480 -235930,CC(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.0869046,21802 -235976,C[C@@H]1NCCc2cc(O)c(O)cc21,0,0.26117438,10413 -235981,COc1ccc2[nH]c3c(c2c1)CCN=C3C,0,0.6114094,1862 -235984,N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1,0,0.46521196,4119 -236025,NCCC1CCCC(CCN)N1,0,0.13998099,18255 -236034,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.12517674,19285 -236041,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3606006,6616 -236043,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.43916857,4662 -236071,O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,0,0.49406192,3585 -236097,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1,0,0.19727114,14180 -236100,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.084131755,21968 -236121,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.36869133,6400 -236126,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.40949467,5313 -236127,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.31002423,8268 -236129,CCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.14786014,17644 -236139,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.10279011,20827 -236144,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.35334882,6842 -236155,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.3834926,5998 -236164,O=C(O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.12228936,19505 -236185,Cc1cccc(CCN2CCN=C2N(C)C)c1,0,0.20016153,13970 -236198,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1,0,0.33081514,7530 -236243,CN/C(=C/[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0.21272907,13188 -236248,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.44293407,4586 -236251,CN(C)C1=NC[C@H](Cc2ccccc2)N1CCc1ccc(F)cc1,0,0.37510064,6216 -236260,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0,0.123994984,19375 -236266,CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,0,0.45817477,4241 -236273,COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C,0,0.22037654,12698 -236291,COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12,0,0.86131954,160 -236313,Cc1ccccc1S(=O)(=O)N1CC(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.2249789,12411 -236331,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.49627277,3549 -236348,NC1CCc2cc(O)c(O)cc2C1,0,0.24415514,11281 -236381,COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.3447502,7073 -236389,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.123692654,19392 -236395,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.095241904,21317 -236400,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.1087164,20458 -236417,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.14841034,17592 -236424,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27918977,9533 -236441,COc1ccccc1Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.17044036,16000 -236460,Cc1onc(-c2ccccc2)c1C(=O)NC1CCC(C)CC1,0,0.19169705,14573 -236461,CCCn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O,0,0.29258978,8972 -236467,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.09647085,21229 -236470,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.12756485,19111 -236479,CCc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.20571277,13616 -236487,O=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.14884482,17559 -236500,N#Cc1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.144624,17876 -236508,O=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(F)cc1F,0,0.13066138,18873 -236517,CCN(CC)S(=O)(=O)c1cc(NC(=O)CO/N=C(\N)c2ccccc2Cl)ccc1C,0,0.17937,15388 -236521,COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.19137733,14598 -236531,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC1C,0,0.05592611,23103 -236539,Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cccc1[N+](=O)[O-],0,0.13949093,18298 -236551,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnccn1,0,0.067303605,22744 -236557,COc1ccc(CNC(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.1579345,16896 -236563,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.19080171,14629 -236564,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)c(=O)[nH]c1=O,0,0.08591313,21863 -236571,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1,0,0.35973623,6646 -236576,CCOc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.08376637,21991 -236580,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Br)cc1,0,0.087406754,21773 -236581,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCCCC2)c1,0,0.082581826,22068 -236587,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.086748295,21808 -236597,O=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1,0,0.1453805,17834 -236604,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.19957326,14008 -236605,COc1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1,0,0.32046908,7876 -236617,Cc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1F,0,0.18475452,14994 -236621,Cc1cnc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cn1,0,0.2153397,13021 -236626,O=C(NC1CCCCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.10775738,20532 -236632,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1,0,0.124176286,19356 -236637,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.13936156,18307 -236642,COc1ccc(C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.3172462,7991 -236651,N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.15856342,16843 -236685,COCCn1c(SCC(=O)NC2CC2)nc2ccccc21,0,0.11142114,20290 -236693,Cc1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.28644043,9231 -236697,COc1ccc(CC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.08549854,21885 -236707,O=C(COC(=O)c1ccc(Br)cc1)Nc1cccnc1Cl,0,0.19993323,13982 -236724,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14724737,17689 -236728,COCC(C)n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.31354898,8122 -236741,COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)s2)cc1OC,0,0.35326743,6845 -236742,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1,0,0.12493371,19303 -236744,Cc1ccc(C)c(OCCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.36054683,6619 -236761,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccco3)cc2N1,0,0.21506403,13042 -236768,CC(=O)Nc1ccc(NC(=O)CCc2c(C)noc2C)cc1,0,0.15063913,17445 -236771,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1,0,0.07346218,22507 -236790,CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nncn2-c2ccccc2)c(=O)[nH]c1=O,0,0.058019303,23048 -236829,COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,1,0.18136083,15253 -236843,CN(CC(=O)Nc1cccc(F)c1)CC(=O)NC(c1ccccc1)c1ccccc1,0,0.23958309,11532 -236849,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1,0,0.10473417,20711 -236874,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NC1CCCCC1,0,0.056689315,23087 -236890,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.054340713,23147 -236896,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.2032899,13761 -236916,Cc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19264771,14494 -236924,O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.1440598,17926 -236939,O=C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)CCN1,0,0.24476592,11251 -236943,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.22992405,12106 -236964,Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)c1,0,0.42868713,4901 -236971,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCNC1=O,0,0.12217489,19512 -236991,CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1,0,0.5942505,2080 -236993,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.18524839,14970 -236998,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc([N+](=O)[O-])o2)n1,0,0.48147643,3806 -236999,CCOc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.06937336,22666 -237050,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCC2)c1,0,0.24989246,10987 -237054,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2=COCCO2)c1C,0,0.25793642,10593 -237059,COc1ccc(CCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.2849045,9297 -237070,CC(Sc1nnnn1C1CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0565925,23093 -237073,Cc1ccccc1OCC(=O)OCC(=O)N1CCc2ccccc21,0,0.14817807,17615 -237074,CCCC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.084014915,21977 -237101,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.15180472,17355 -237104,CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.06801586,22711 -237116,CCOc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.3185026,7940 -237148,Cc1cccc2c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c(O)[nH]c12,0,0.55924565,2557 -237150,O=C(COC(=O)c1ccccc1)NC(=O)NC1CCCC1,0,0.104320765,20735 -237153,COc1ccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.19141072,14597 -237179,O=C(COC(=O)c1cccc(F)c1)NC(=O)NC1CCCC1,0,0.108097434,20508 -237193,CCCN(Cc1ccc(C)cc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.46467012,4130 -237200,CN(Cc1cccc(F)c1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.11725485,19866 -237211,Cc1cccc(C)c1NC(=O)CNC(=O)CCNC(=O)c1ccco1,0,0.03699554,23388 -237212,COc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N(C)C,0,0.19068877,14635 -237217,Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(=O)[nH]c1=O,0,0.13028067,18902 -237226,Cc1ccccc1NC(=O)Cc1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1,0,0.2745696,9747 -237237,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCC(=O)Nc1ccc(F)cc1,0,0.11997454,19674 -237259,COc1cc(C(=O)NNC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,0,0.37142888,6318 -237277,O=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1254131,19265 -237282,COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1,0,0.12959918,18955 -237286,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.21593788,12975 -237288,NC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.07417162,22477 -237297,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NCc1ccco1,0,0.09072815,21594 -237299,CCCCNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C(C)=O)cc1,0,0.07754369,22320 -237325,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=O)[nH]c1=O,0,0.093570225,21426 -237331,COc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.09115243,21558 -237332,COc1cc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc(OC)c1OC,0,0.7701651,556 -237334,Cc1cc(C)cc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.06187001,22934 -237361,CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.36079618,6613 -237368,COc1cc(C#N)ccc1OCC(=O)NCCC1=CCCCC1,0,0.08770679,21757 -237382,CCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nnc1C1CC1,0,0.101545125,20905 -237403,Cc1ccnn1-c1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.13744842,18448 -237426,CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.099842265,21014 -237456,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccnn1C1CCCC1,0,0.09483123,21350 -237463,O=C(CNc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17857487,15438 -237497,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1C,0,0.37363976,6269 -237505,Nc1c(N(Cc2ccco2)C(=O)c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.24192134,11392 -237506,Cc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)cc1,0,0.21727261,12890 -237517,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCCc1ccccc1,0,0.09228749,21492 -237533,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.06468208,22843 -237552,COc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1,1,0.13029298,18901 -237556,COc1cccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c1,1,0.5882065,2170 -237569,CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.080580875,22171 -237576,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2C(=O)C3CCCCC3C2=O)ccc1C,0,0.1267497,19168 -237592,O=C(CSc1nnc(C2CC2)n1C1CC1)c1cc(F)ccc1F,0,0.097292714,21175 -237594,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2=NCCS2)c1,0,0.33406547,7404 -237616,CC(C)CC1(C)NC(=O)N(CC(=O)N2C(C)CCCC2C)C1=O,0,0.12839991,19041 -237629,Cc1nc(SC(C)C(=O)NC2(C#N)CCCCC2)c(C#N)c(C)c1C,0,0.4265404,4945 -237639,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)C1=O,0,0.07541187,22427 -237658,O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15418653,17184 -237663,CC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.19531845,14298 -237686,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.36186862,6586 -237692,Cc1cc(OCC(=O)OCC(=O)N2CC(C)CC(C)C2)ccc1Cl,0,0.05771908,23055 -237699,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.10081569,20957 -237708,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccccc2Cl)o1,0,0.14994752,17489 -237764,Cc1cccc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.050755106,23226 -237808,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1)c1ccccc1,0,0.16288432,16546 -237813,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.2973315,8770 -237866,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1,0,0.14168881,18114 -237871,Cc1ccc(OCCNc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.2636589,10263 -237891,COc1cccc(N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)c1,0,0.24273522,11349 -237893,Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09844695,21089 -237894,Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.29959387,8680 -237907,O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnn2)c1,0,0.24179919,11401 -237930,NC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1,0,0.26534668,10176 -237946,Cc1ccc(OCCNC(=O)CNC(=O)c2ccccc2Cl)cc1,0,0.13562533,18558 -237960,Cc1c(C(=O)OCC(=O)N(C)Cc2ccccc2)oc2ccccc12,0,0.27535573,9704 -237977,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.4274361,4926 -237979,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(c3ccccc3)CC2)CC1=O,0,0.13901989,18336 -237981,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCC(C(C)(C)C)CC2)CC1,0,0.2152653,13030 -237991,Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(Cl)cc2Cl)s1,0,0.26893246,9980 -237998,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.06941774,22664 -238000,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.11774373,19831 -238001,Cc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.049461864,23246 -238006,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1,0,0.060671005,22969 -238009,Cc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.09191833,21516 -238011,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1,0,0.064786755,22840 -238022,COc1cccc(CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)c1OC,0,0.1485666,17578 -238040,Cc1csc(=O)n1CC(=O)OCC(=O)NC(C)c1ccc(F)cc1,0,0.0695873,22660 -238045,COc1ccc(C(CNC(=O)CNC(=O)c2ccccc2)N2CCCC2)cc1,0,0.08230212,22085 -238047,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)nc1,1,0.10288047,20817 -238050,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCOCC3)c2)cc1F,0,0.17708984,15541 -238052,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1sc2ccccc2c1Cl,0,0.39033702,5818 -238058,O=C(NC(CC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1)c1ccccc1Cl,0,0.44641095,4508 -238066,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1OC,0,0.19199027,14550 -238070,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.12342131,19408 -238088,Cc1nnc(SC(C)C(=O)NCC2CCCO2)s1,0,0.06310354,22902 -238093,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.11120717,20305 -238115,Cc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.05270101,23187 -238141,CC1CCC(NC(=O)c2cccn2C)CC1,0,0.13997468,18256 -238151,Cc1ccc(NC(=O)c2ccco2)nc1,0,0.22006892,12715 -238154,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.098382056,21099 -238157,COc1cc(OC)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1,0,0.6530297,1420 -238164,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.13227077,18763 -238168,CN(CC(=O)NNC(=O)CNC(=O)c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.05459704,23142 -238170,N#CCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(F)cc1,0,0.14077249,18189 -238202,CCC1(C)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.07776768,22308 -238229,Cc1ccc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1,0,0.5802904,2251 -238232,O=[N+]([O-])c1ccccc1CNCCCCO,0,0.2077498,13491 -238248,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.18387057,15057 -238266,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1,0,0.22606266,12340 -238273,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1,0,0.05985413,23000 -238288,O=C(NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(OC(F)F)cc1,0,0.16515541,16377 -238289,CC1CN(C(=O)c2cc(Br)c(Br)s2)CC(C)O1,0,0.1719868,15901 -238310,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.12825058,19057 -238311,CCc1cc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc1C,0,0.30560595,8411 -238325,COc1cc(OC)cc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.231184,12034 -238330,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.035619963,23393 -238352,COc1ccc(CCN2CC(C(=O)OC(C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC,0,0.04193563,23349 -238353,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2sc(C)nc2-c2ccc(F)cc2)cc1OCC,0,0.4167853,5152 -238376,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCC1=O,0,0.07127878,22597 -238381,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nncn3C(C)C)oc(C)c12,0,0.08223368,22089 -238387,CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08678738,21806 -238391,CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.13550465,18568 -238399,Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1,0,0.28353998,9347 -238412,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)O1,0,0.12410204,19361 -238415,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccco1,0,0.048667926,23261 -238419,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccccc1OC(F)F,0,0.3538569,6826 -238423,COc1cccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)c1,0,0.22382155,12490 -238433,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)c(C)c1,0,0.03406439,23403 -238442,COc1ccc(CCN(C)C(=O)c2c(C)noc2C)cc1OC,0,0.18732226,14841 -238456,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccc2c(c1)CCC2,0,0.2294587,12128 -238462,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC1OC(=O)c2ccccc21,0,0.15359533,17228 -238472,COc1cc(C(=O)Nc2ncccc2C)ccc1OCC(=O)N1CCOCC1,0,0.09390148,21411 -238484,O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12,0,0.29363084,8927 -238491,COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1,0,0.1462724,17765 -238498,COc1cccc(CC(=O)OCC(=O)NCCc2ccc(F)cc2)c1,0,0.0742354,22472 -238499,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)C2=O)cc1,0,0.56693,2434 -238519,Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1,0,0.101691075,20896 -238524,CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.086595304,21823 -238537,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.1022711,20859 -238538,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.13028027,18903 -238559,CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.109730475,20395 -238567,O=C(NNC(=O)C1COc2ccccc2O1)c1ccccc1O,0,0.23056306,12066 -238572,Cc1c(C(=O)N2CCOCC2)oc2ccccc12,0,0.10212561,20869 -238580,Cc1nnc(SCC(=O)NNC(=O)c2ccccc2)n1N,0,0.04142829,23355 -238581,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.12012349,19666 -238585,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)n1,0,0.10109506,20939 -238595,CCCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.060403682,22974 -238619,O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.076477036,22373 -238670,COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.091428734,21543 -238676,Cc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.26603243,10135 -238680,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3CC3)n2)c1,0,0.15145297,17374 -238684,CC(=O)NC12CC3CC(C1)CC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2,0,0.085606486,21879 -238686,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1,0,0.05305252,23174 -238693,COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1,0,0.2823648,9397 -238697,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19279745,14482 -238712,Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.11291158,20184 -238713,CCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)NC1C,0,0.22693521,12282 -238717,COc1ccccc1OCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.046540227,23304 -238728,O=C(OCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1377852,18424 -238737,CCOC(=O)C1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2OC)CC1,0,0.06817994,22707 -238749,CCOc1ccc(CCNC(=O)COC(=O)CSc2ccc(C)cc2)cc1OCC,0,0.12607832,19222 -238763,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14215805,18076 -238769,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc2c(c1)OCCO2,0,0.12948847,18963 -238774,Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)n1,0,0.38531873,5954 -238802,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.11426053,20084 -238812,O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCC(C(F)(F)F)C1,0,0.19485287,14337 -238813,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.0705651,22622 -238851,CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1[N+](=O)[O-],0,0.1131543,20166 -238852,COc1cccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1,0,0.05966585,23008 -238858,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.13532339,18584 -238859,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC(C)(C)N1,0,0.14811097,17623 -238867,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)COc2ccc(Nc3ccccc3)cc2)cc1,0,0.21834028,12829 -238879,Cc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2C)o1,0,0.22549054,12374 -238897,CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.1395283,18292 -238907,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.04113496,23357 -238915,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c1,0,0.22934808,12137 -238921,Cc1cccc(OCCCC(=O)NNC(=O)c2ccncc2)c1,0,0.08215949,22096 -238948,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.082589254,22066 -238961,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(C)=O)CC1,0,0.08179515,22117 -238962,CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)NC1CCCCC1C,0,0.555073,2619 -238963,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.08300818,22026 -238969,Cc1ccc(C)c(OC(=O)C2CSC3(C)CCC(=O)N23)c1C,0,0.21749446,12878 -238978,Cc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C,0,0.12658231,19183 -238985,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O,0,0.20088558,13924 -238994,NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1,0,0.111328475,20299 -238998,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)c1,0,0.1033385,20790 -239002,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.17745198,15515 -239005,CCOC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1,0,0.10908726,20433 -239027,Cc1cccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.33543542,7358 -239043,Cc1cccc(C(=O)NCC(=O)N2CCCCCCC2)c1,0,0.074921235,22438 -239051,COc1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.07191598,22568 -239064,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,1,0.25096533,10921 -239091,CCc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)sc1C,0,0.68343043,1140 -239109,CCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15887806,16812 -239112,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)c(C)c1,0,0.07403031,22486 -239115,Cc1ccccc1OCCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.05862446,23035 -239130,Cc1ccc(C)c(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.48563194,3734 -239140,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1cccs1,0,0.1294627,18964 -239145,O=C(CCC(=O)N1CCOCC1)NCCc1ccc(F)cc1,0,0.0475888,23283 -239161,O=C(Nc1ccc2c(c1)OCCO2)C1CCCC1,0,0.17513797,15685 -239166,CCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10495893,20697 -239179,Cc1cccc(C)c1NC(=O)CNC(=O)C1COc2ccccc2O1,0,0.13024254,18908 -239209,COc1ccccc1C(CNC(=O)CNC(=O)c1cccc(Cl)c1)N1CCCC1,0,0.099577256,21033 -239215,CC(OC(=O)Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1C,0,0.21170625,13254 -239224,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1,0,0.06316253,22900 -239232,CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.097930424,21141 -239260,CCOc1ccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc1OCC,0,0.18450114,15013 -239263,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1,0,0.21633354,12956 -239270,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccccc2)cs1,0,0.21441628,13079 -239279,CCc1cc(C(=O)Nc2nnc(C3CC3)s2)sc1C,0,0.28845137,9151 -239286,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1,0,0.31737792,7983 -239290,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCOCC1,0,0.06656514,22769 -239297,Cc1c(C(=O)NC2CC2)oc2ccccc12,0,0.19679306,14211 -239300,CC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.17928353,15394 -239301,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccccc2Cl)cc1C,0,0.11438288,20067 -239302,CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CCCC1,0,0.08566755,21877 -239307,COc1cc(C(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.06049511,22972 -239317,CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1F,0,0.08921791,21678 -239323,O=C(COc1cccc(C(F)(F)F)c1)NCC(c1cccs1)N1CCOCC1,0,0.11698569,19882 -239326,CC(CCc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.11434899,20072 -239333,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCCCCCC1,0,0.08922682,21676 -239337,Cc1cc(SCC(=O)NCCCN2CCCC2=O)nc2ccccc12,0,0.10134892,20918 -239343,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1,0,0.053922806,23154 -239353,COc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.052941978,23178 -239356,CN(Cc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.14392504,17943 -239361,CCOC(=O)C1=C(COC(=O)Cc2ccc(Cl)cc2)NC(=O)NC1C,0,0.23785888,11631 -239362,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.13979937,18273 -239364,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)c(F)c1F,0,0.18925191,14711 -239378,CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C,0,0.21759596,12870 -239391,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc(Cl)c3)CC2)c(C)c1,0,0.121771224,19537 -239397,CCOc1ccc(OCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.06980223,22651 -239403,CCN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15396139,17205 -239410,COCCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07301828,22525 -239418,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1cccs1,0,0.07443466,22466 -239424,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.08036387,22183 -239425,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2,0,0.0674142,22735 -239431,CCN(C(=O)COC(=O)Cc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08403753,21976 -239444,COc1cccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.20941976,13389 -239446,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1,0,0.36879677,6395 -239521,Cc1cc(C)c(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c(Cl)c1,0,0.1975376,14159 -239522,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.16444385,16433 -239531,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NCc1ccc(Cl)cc1Cl,0,0.056962695,23077 -239535,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Cl,0,0.17340213,15821 -239551,CCCC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1,0,0.15136811,17384 -239558,COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.25054508,10951 -239559,COc1cccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)c1,0,0.20997025,13364 -239585,CC1CCC(NC(=O)COC(=O)c2ccco2)CC1,0,0.07752298,22322 -239597,Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.19158545,14584 -239598,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1OC,0,0.18392116,15051 -239601,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCC2)c1,0,0.15065904,17444 -239613,CC(C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.101749994,20893 -239624,CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1,0,0.14825433,17606 -239627,O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1,1,0.5430371,2799 -239630,CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.067715146,22724 -239645,O=S(=O)(NCc1nnc2ccccn12)c1ccc(F)cc1,0,0.2097138,13376 -239656,Cc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1338272,18674 -239675,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1,0,0.37615687,6184 -239677,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,1,0.62102675,1767 -239707,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c([N+](=O)[O-])n1,0,0.105905265,20649 -239718,Cc1nc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)c2c(C)c(C)sc2n1,0,0.6736686,1224 -239720,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)c1,0,0.13117334,18831 -239721,COCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08602894,21856 -239729,CCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12,0,0.23603079,11737 -239730,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc2ccccc2n1,0,0.39456847,5722 -239736,Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1,0,0.08524469,21899 -239749,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.115360186,20000 -239754,O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18407343,15040 -239757,CCOC(=O)c1ccc2c(c1)nc(SC(C)C(=O)NCC1CCCO1)n2CC,0,0.051646695,23202 -239759,COc1ccc(/C=C/C(=O)N(CCC(N)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.1464181,17749 -239787,COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2cc3ccccc3[nH]2)c1,0,0.33540773,7359 -239816,COCc1c(C(=O)NCC2COc3ccccc3O2)oc2ccccc12,0,0.5042306,3393 -239818,COc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.069382705,22665 -239823,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.09143387,21542 -239836,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.063072294,22903 -239853,COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.15658417,17005 -239855,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.07777422,22307 -239871,CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.25798538,10589 -239902,COC(=O)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc(C(=O)OC)c1,0,0.12202532,19525 -239905,Cc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1,0,0.036370542,23391 -239908,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1C,0,0.15975808,16759 -239909,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.073660165,22497 -239918,CC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)c(F)c1,0,0.26640856,10118 -239925,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1,0,0.07743496,22326 -239929,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccccc1,0,0.047311306,23288 -239930,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1,0,0.09345038,21432 -239940,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1,0,0.18505639,14983 -239950,COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc(C(=O)OC)c1,0,0.0789896,22242 -239962,Cc1ccccc1OCC(=O)OC(C)C(=O)NC1CCCC1,0,0.10353685,20778 -239974,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.35511383,6789 -239982,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC2)c(F)c1,0,0.093151875,21444 -240017,COc1ccc(NC(=O)CN(C)CC(=O)NC2CCC(C)CC2)cc1,0,0.073807396,22492 -240020,CC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.21529977,13026 -240036,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCC2)c1,0,0.06783035,22718 -240054,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3cccc(OC(F)F)c3)CC2)cc1,0,0.09074031,21593 -240061,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3)CC2)c1,0,0.17950842,15379 -240075,NC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.056663334,23089 -240079,COc1ccc(NC(=O)CN(C)CC(=O)NC2CCCCC2C)cc1,0,0.07783483,22302 -240080,O=C(Cc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.13995151,18257 -240087,COC(=O)c1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.0980855,21120 -240088,COc1cccc(N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)c1,0,0.5000333,3474 -240090,O=C(OCC(=O)N1CCCC1=O)c1cc2ccccc2o1,0,0.05940421,23010 -240138,COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.35675025,6746 -240154,Cc1cc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)ccc1Br,0,0.11323935,20160 -240162,CC(C)NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.15673426,16993 -240189,C=CCNc1nc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cs1,0,0.3131148,8135 -240205,O=C(COC(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.159299,16787 -240223,CC(=O)c1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.095836334,21281 -240230,COc1ccc(C(=O)C(C)OC(=O)c2nc3nccc(C)n3n2)cc1,0,0.12911044,18993 -240234,Cc1cc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c(C)o1,0,0.119418606,19718 -240239,CC1CCCC(NC(=O)CSc2ncccn2)C1C,0,0.15443866,17158 -240253,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCCC1,0,0.16822219,16159 -240254,Cc1nn(CC(=O)NC(C)C(C)C)c(C)c1S(=O)(=O)N1CCCCC1,0,0.08507769,21910 -240257,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCC1,0,0.10819926,20497 -240270,CCc1ccccc1Nc1nc(N)nc(COC(=O)C2=COCCO2)n1,0,0.40758315,5365 -240281,O=C(COC(=O)C1(c2ccccc2)CCCC1)N1CCNC1=O,0,0.11368992,20126 -240286,CCN(C(=O)CSc1nnc(C)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1,0,0.087194145,21781 -240287,CC(C)n1ncc2c(C(=O)Nc3cccc(C#N)c3)cc(C3CC3)nc21,1,0.4345044,4769 -240294,CC(Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC1CCCC1,0,0.3176325,7971 -240308,O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,1,0.48736936,3702 -240332,O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.09364283,21421 -240338,CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.14805743,17629 -240363,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)cc1,0,0.11248563,20214 -240372,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.0993753,21049 -240380,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1OC,0,0.11140452,20293 -240393,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.050961673,23216 -240394,Cc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1,0,0.331911,7488 -240395,O=C(Cc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.3077084,8344 -240419,CN(Cc1ccco1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1,0,0.11448351,20057 -240439,CCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CC2CCC1C2,0,0.13235982,18758 -240444,CCc1ccc(Nc2nnc(SCC(=O)NC(=O)CN3CCCC3=O)s2)cc1,0,0.079801254,22215 -240448,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1O,0,0.11032037,20361 -240451,CC(Oc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.1437949,17953 -240456,COC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.11420801,20090 -240461,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O,0,0.07359156,22498 -240464,CCc1cc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)sc1C,0,0.06596113,22798 -240465,O=C(CCNC(=O)c1ccco1)Nc1nc2ccccc2s1,0,0.1459074,17798 -240483,COc1ccc(C(=O)NNC(=O)c2cc(C)nc3ccccc23)cc1,0,0.36877313,6398 -240489,CC1CC(C)CN(C(=O)c2ccc3ncsc3c2)C1,0,0.20187934,13859 -240522,C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.22674344,12302 -240528,O=C(CSc1nnnn1-c1cccc(F)c1)NC1CCCCC1,0,0.09970977,21022 -240551,CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.084509484,21948 -240555,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1,0,0.1561799,17049 -240573,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.39493942,5711 -240580,CCOc1ccc(N2CC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1,0,0.14782304,17647 -240590,CCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nsc1NC,0,0.19546989,14291 -240592,CC1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1,0,0.1969179,14204 -240606,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1,0,0.10048631,20979 -240616,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.14350677,17980 -240617,C/C(=N\OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc2c(c1)OCO2,0,0.13816118,18394 -240632,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.14561084,17819 -240645,CC1CCN(C(=O)COC(=O)c2c[nH]c3ccccc23)CC1,0,0.07404781,22484 -240661,COc1cccc(OCC(=O)NC2CCCCCC2)c1,0,0.12988573,18935 -240662,COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)c2C)cc1,0,0.62754816,1694 -240664,CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.102875404,20818 -240665,COc1ccc(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1Cl,0,0.0679507,22714 -240681,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.11672467,19909 -240685,O=C(COc1ccc(Cl)cc1Cl)N1CCNC1=O,0,0.13671418,18492 -240691,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(F)cc1,0,0.091862045,21520 -240699,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1,0,0.13121091,18828 -240702,CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Cl)CC1,0,0.09955042,21037 -240719,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1,0,0.22973475,12112 -240722,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.21241331,13209 -240725,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.52142394,3136 -240729,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(-n2cccn2)cc1,0,0.18414149,15032 -240740,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.14186431,18100 -240743,NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.15371768,17222 -240744,CCn1c(Cc2ccccc2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.1337204,18685 -240754,CCOc1cc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)ccc1OC,0,0.1453444,17836 -240756,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O,0,0.22320172,12517 -240763,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.124744505,19315 -240769,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1,0,0.11435551,20071 -240789,COc1cc(OC)c(N2CC(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2=O)cc1Cl,1,0.4570474,4265 -240822,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccccc3F)c2)c(=O)n(-c2ccccc2)n1C,0,0.08164754,22123 -240847,COc1ccc(C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C1CCS(=O)(=O)C1,0,0.39890248,5598 -240869,Cc1c(NC(=O)c2cccc(NC(=O)Cc3c(F)cccc3Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.17750679,15511 -240878,CCCn1c(N)c(C(=O)CSc2nnc3ccccn23)c(=O)n(C)c1=O,0,0.18798429,14798 -240892,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O,0,0.07604212,22391 -240916,Cc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)c1,0,0.15905279,16804 -240919,O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.15055755,17452 -240921,CC1(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CCS(=O)(=O)C1,0,0.10242702,20846 -240928,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09396089,21409 -240972,CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc(O)cc1=O,0,0.30126715,8611 -240989,CCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13044313,18890 -241005,CCCn1ccnc1SC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.058874562,23028 -241011,O=C1CSC(=S)N1,0,0.22466008,12426 -241015,CC(c1ccccc1)N1CC(C(=O)N2CCCC(C(N)=O)C2)CC1=O,0,0.08406214,21973 -241017,O=C(Nc1ccc(Cl)cc1F)c1ccc(-n2cncn2)cc1,0,0.30193922,8585 -241024,N#Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1,0,0.0556942,23109 -241054,NN=C(N)N,0,0.19416785,14389 -241098,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnc(C)cn1,0,0.23418757,11839 -241099,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.13258465,18737 -241104,COc1ccc(OC)c(NC(=O)COC(=O)C2CCC2)c1,0,0.068928786,22686 -241107,COc1cc(C(=O)NNC(=O)c2ccc3ccccc3n2)cc(OC)c1OC,0,0.42966977,4870 -241120,COc1ccc2[nH]c(C)c(CCNCc3cccnc3)c2c1,0,0.4371367,4708 -241127,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC1CCCC1,0,0.17790039,15488 -241157,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCOc1ccccc1,0,0.18507285,14982 -241172,CC(C(=O)NC1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.14028534,18225 -241182,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCCC1,0,0.12703462,19145 -241211,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.28565896,9265 -241217,CN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09250468,21479 -241219,NC(=O)C1CCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1,0,0.049793173,23241 -241225,COc1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.328434,7599 -241242,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09838476,21098 -241250,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br,0,0.1105149,20356 -241264,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(C)c(C)c2)c1OC,0,0.32098752,7858 -241280,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(F)cc1)C2=O,0,0.090199664,21627 -241301,CCOc1ccccc1OCCCC(=O)Nc1cccc(-n2cnnn2)c1C,0,0.36585364,6484 -241318,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2cccc(Br)c2)C1=O,0,0.12526716,19278 -241324,CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.113195,20163 -241330,CCCCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(OCC)cc1,0,0.08574774,21874 -241380,CN(Cc1cccc(F)c1)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.17236404,15880 -241393,O=C(CN1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.24858099,11056 -241395,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14638491,17754 -241399,CC(=O)[C@@]1(O)CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.3620389,6579 -241403,CCC1(C)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.17439112,15742 -241414,CCc1noc(C)c1C(=O)OCC(=O)NC(C)c1ccccc1,0,0.1195121,19712 -241451,Cc1ccc(S(=O)(=O)N(C)N=O)cc1,0,0.21352708,13139 -241457,Cn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O,0,0.5912914,2127 -241460,Cc1cc(C(=O)NCC2CCCO2)sc1C,0,0.25026673,10968 -241471,COCC(C)n1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0,0.40323433,5477 -241475,CC1CCC(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC1,0,0.076048136,22390 -241484,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(OCc2ccccc2)cc1,0,0.25325224,10800 -241496,CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.7079707,937 -241517,Cc1ccc(N2C(=O)C3CCCN3C2=S)c(C)c1,0,0.35219854,6869 -241528,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.3896056,5836 -241582,O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.075846896,22401 -241584,Cc1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)nc1,0,0.5254613,3065 -241596,Cn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.18813041,14789 -241597,CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccn(C)n2)c(Cl)cc1Cl,0,0.17059132,15986 -241616,O=C(O)c1sccc1S(=O)(=O)N1CCOCC1,0,0.069610916,22658 -241628,COC(=O)c1ccn(CSc2cc(Cl)ccc2Cl)n1,0,0.2453819,11216 -241658,Cc1ccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c(C)c1,0,0.4406918,4640 -241682,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.09141802,21544 -241702,COc1ccc(/C(C)=N/Nc2nccnc2Cl)cc1,0,0.30904976,8300 -241703,COc1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F,0,0.26787552,10049 -241721,Cc1cc(OCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl,0,0.17633031,15604 -241764,COC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.22188711,12605 -241771,COc1cccc(-n2cnnc2SC(C)C(=O)NC2CCCC2)c1,0,0.13960895,18283 -241774,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1,0,0.16267212,16562 -241779,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.032195475,23408 -241792,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1,0,0.20167994,13875 -241793,COc1ccc(CCN2CC(C(=O)N(C)Cc3cccnc3)CC2=O)cc1OC,0,0.07695596,22347 -241794,CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(OC(C)C)cc1)C2=O,0,0.08773658,21756 -241803,Cc1cc(C)c(NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)c1,0,0.13476445,18617 -241833,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.07711497,22343 -241857,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.24900867,11037 -241862,Cc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.29964942,8676 -241863,COc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1Cl,0,0.38086286,6066 -241874,CN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1F,0,0.30253392,8557 -241882,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1,0,0.09120773,21556 -241883,Cc1ccc(OCCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.14098386,18169 -241885,O=C(NCC1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1,0,0.32376146,7763 -241887,COc1ccccc1N1CC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O,0,0.25023702,10970 -241895,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)cc1,0,0.1948814,14334 -241897,Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)s1,0,0.24185078,11400 -241900,CCc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.2566263,10644 -241906,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)o1,0,0.24893944,11039 -241910,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.12718411,19134 -241924,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.18785611,14807 -241947,CCCCn1c(C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.1704477,15999 -241957,Cc1ccc2nc(SCC(=O)NCCCN3CCCC3=O)[nH]c2c1,0,0.10348374,20782 -241960,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NNC(=O)c2ccccc2F)C(C)C)c1,0,0.09111173,21561 -241969,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.12788463,19088 -242009,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.17650728,15588 -242058,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccc2c(c1)OCCO2,0,0.314285,8097 -242066,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N(C)C1CCCCC1,0,0.23005839,12099 -242072,Cc1nnc(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)n1C,0,0.06597295,22796 -242101,CN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.11615323,19946 -242111,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.1992482,14035 -242114,COc1ccccc1CNC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.1623442,16578 -242132,COc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)cc1OC,0,0.09579467,21285 -242141,O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)CC1c1ccco1,0,0.6517698,1435 -242143,O=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.1472946,17686 -242161,COc1ccccc1/C=C/C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.29947388,8685 -242190,Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08693469,21798 -242191,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.0959188,21276 -242194,CCOc1ncccc1C(=O)OCC(=O)NC1CCCCCC1,0,0.1131951,20162 -242201,O=C(COC(=O)Cc1ccsc1)Nc1ccccc1Cl,0,0.10635546,20626 -242204,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.36599022,6479 -242226,CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.12796628,19082 -242243,O=C(CSCc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.29037765,9086 -242246,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)NC(=O)NC1C,0,0.09463049,21362 -242258,CCOC(=O)C1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1,0,0.094857424,21348 -242262,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1cccs1,0,0.24751915,11109 -242281,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1,0,0.05367235,23161 -242284,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2)cc1,0,0.17162906,15916 -242295,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.17199466,15900 -242300,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3Cl)cc2)c1C,0,0.52914184,3007 -242316,COc1ccc2c(C)cc(SCC(=O)NCC3CCCO3)nc2c1,0,0.2638738,10255 -242334,COc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)N1CCOCC1,0,0.1242827,19344 -242367,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.09720748,21182 -242369,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cc(C)oc2C)c1,0,0.12612398,19218 -242370,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCC2CCCC2)cc1,0,0.1400666,18244 -242379,CC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccccc1,0,0.1365863,18502 -242391,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccccc1,0,0.20674738,13562 -242394,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1,0,0.676904,1203 -242396,CCN(C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C1CCS(=O)(=O)C1,0,0.14628538,17764 -242400,CC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.10219589,20864 -242403,NS(=O)(=O)c1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c1,0,0.30059895,8635 -242406,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1,0,0.19919626,14041 -242451,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc2c1CCC2,0,0.29507682,8872 -242485,Cc1cccc(C)c1OCCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18382247,15060 -242487,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccc(OC)cc4)C3=O)CC2)cc1,0,0.15509246,17109 -242506,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccccc1Cl,0,0.12762067,19106 -242516,CSc1ncccc1C(=O)OCC(=O)NC1CCCCC1,0,0.10673619,20601 -242565,CN(C)C(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.13490151,18609 -242577,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.06761636,22729 -242580,CSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.08517615,21905 -242583,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ccccc1C(=O)O,0,0.1550083,17115 -242592,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.12101993,19594 -242596,Cc1c(NS(=O)(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.12499803,19298 -242609,Cc1csc(SCC(=O)Nc2cccc(C)c2C)n1,0,0.29787397,8754 -242620,CN(C)C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09014374,21630 -242632,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.17603812,15626 -242650,O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(c2cccc(Cl)c2)CC1,0,0.16491926,16403 -242670,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2739605,9774 -242675,CC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.47922152,3849 -242704,Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.15628442,17042 -242707,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1,0,0.23560455,11762 -242722,COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(C(=O)O)ccc3OC)ccc2C)cc1,0,0.5465771,2746 -242741,CCCn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O,0,0.19957443,14007 -242742,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O,0,0.24455316,11263 -242772,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1cccnc1,0,0.06484174,22836 -242784,COc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(OC)cc2)cc1,0,0.078472994,22272 -242788,CC(C)CC1NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O,0,0.16719379,16234 -242798,N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.12930469,18979 -242807,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,0,0.4076632,5364 -242814,Nc1c(N(CCCO)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.12185889,19534 -242830,O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2,0,0.37387073,6263 -242835,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10776027,20531 -242837,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.104161054,20746 -242851,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.41214907,5259 -242867,CCCc1ccc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1,0,0.2038785,13732 -242868,CC(C)CN(C(=O)COC(=O)CSc1ccc(Br)cc1)C1CCS(=O)(=O)C1,0,0.05704677,23072 -242887,COc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23033158,12085 -242909,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2053343,13648 -242930,CCCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCC,0,0.14203645,18089 -242942,CCC(=O)N(c1nnc(SCC(=O)Nc2ccccc2Cl)s1)C1CC1,0,0.18884847,14740 -242945,COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1,0,0.21214905,13220 -243000,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.12628242,19203 -243009,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.143003,18009 -243033,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.094418995,21371 -243039,Cc1ccnc2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nn12,0,0.0643901,22860 -243040,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1C,0,0.0496067,23244 -243047,O=C(Oc1cc(Cl)ccc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.29188907,9017 -243053,CCC(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.17913711,15401 -243097,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.18002847,15344 -243098,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCCCCC2)C1=O,0,0.2390303,11559 -243107,Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1C,1,0.20740448,13507 -243124,CC(CNC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1ccccc1,0,0.05885061,23031 -243127,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1,0,0.10659224,20607 -243140,CCc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.21733847,12887 -243142,Cc1cc(NC(=O)COC(=O)c2c(Cl)cccc2Cl)no1,0,0.1524275,17305 -243158,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.07763022,22315 -243159,O=C(Nc1ccc(F)cc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.3195036,7907 -243160,COc1ccccc1C(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11452938,20051 -243161,CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(F)c1,0,0.13490525,18608 -243162,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NC3CC3)s2)c1C,0,0.36650002,6462 -243164,CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)sc1C,0,0.1334891,18695 -243173,O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.23535465,11780 -243179,COCCCN(C(=O)c1cc(C)oc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11105541,20322 -243191,Cc1c(Cl)cnc(NC(=O)CSc2n[nH]c(N)n2)c1Cl,0,0.2829943,9366 -243197,O=S(=O)(c1ccc2c(c1)CCC2)N1CCNCC1,0,0.16566674,16333 -243214,O=C(COC(=O)c1ccc(O)cc1)NC(=O)NCc1ccccc1,0,0.2049679,13673 -243224,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.6209585,1768 -243233,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1,0,0.16186213,16614 -243235,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.12543862,19264 -243251,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(Cl)cc1,0,0.1495426,17508 -243254,O=C(Cn1cnc2sccc2c1=O)NC1CCCCC1,0,0.12974906,18945 -243258,CCCn1ccnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.06902222,22683 -243295,Cc1cccc(C(=O)NC(C)C(=O)NC(c2nc3ccccc3[nH]2)C(C)C)c1,0,0.23124759,12028 -243306,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccco1,0,0.30850068,8322 -243311,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.18913224,14724 -243318,O=C(OCC(=O)N1CCCCCC1)c1ccc(F)cc1F,0,0.12638332,19196 -243320,Cn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O,0,0.2840919,9328 -243330,O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.13162601,18804 -243332,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.22533393,12383 -243345,CC1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.18608978,14930 -243346,CCOc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1,0,0.21912156,12784 -243350,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)o1,0,0.21868883,12807 -243352,COc1ccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OC,0,0.12868303,19026 -243364,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1,0,0.08915663,21685 -243406,COc1ccc(CCN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC,0,0.11818905,19799 -243410,Cc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.12617587,19211 -243413,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1C,0,0.26271838,10318 -243422,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.08917506,21682 -243425,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.0438423,23335 -243438,CC(C)CN(C(=O)CSc1ncnc2ccccc12)C1CCS(=O)(=O)C1,0,0.12601218,19229 -243467,CC(OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17943716,15383 -243475,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC2=O)c1C,0,0.079530284,22223 -243481,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)o1,0,0.15982643,16750 -243486,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1,0,0.076772384,22359 -243489,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O,0,0.17034076,16011 -243495,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1,0,0.043574262,23338 -243533,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.11063814,20349 -243537,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.1168901,19889 -243562,CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)C1CCS(=O)(=O)C1,0,0.07719261,22341 -243567,Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.14878388,17565 -243570,N#Cc1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.10065572,20968 -243571,CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2604324,10456 -243573,O=C(CN1CCN(c2ccc(O)cc2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.1218826,19533 -243576,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.20016596,13969 -243577,COc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1Br,0,0.21671622,12934 -243594,CC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.27736107,9615 -243611,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3nnc(-c4ccccc4)o3)cc2)cc1,0,0.36480492,6510 -243621,O=C(COC(=O)CCNS(=O)(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.26276696,10312 -243626,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(C)C)c1,0,0.054680806,23138 -243639,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09193152,21514 -243647,O=C(OC1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.17834695,15454 -243676,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccsc1,0,0.17567305,15650 -243689,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.089101285,21690 -243693,Cc1ccc(CN(C)C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(C)c1,0,0.044889815,23325 -243728,CSc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.21042514,13338 -243733,Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1Cl,0,0.18371917,15070 -243760,CN(C(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1,0,0.123014435,19441 -243761,COCCN(C(=O)c1cc(Cl)ccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16831598,16150 -243772,O=C(NNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1,0,0.28576598,9258 -243774,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1OC,0,0.5883457,2166 -243781,O=C(CSc1ccc(Cl)cc1)NC(=O)NC1CCCC1,0,0.21690522,12921 -243784,CC1c2cccn2CCN1S(=O)(=O)c1ccccc1,0,0.26547465,10168 -243801,Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.09399119,21406 -243810,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1C,0,0.13670596,18494 -243842,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.17018683,16023 -243882,O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccc(Cl)cn12,0,0.23904236,11558 -243884,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06408053,22872 -243896,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCC1,0,0.08529691,21895 -243900,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccs1,0,0.15900916,16809 -243903,O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCCC1=CCCCC1,0,0.2320731,11968 -243930,Cc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1C,0,0.2247078,12423 -243931,O=C(COC(=O)/C=C/c1ccccc1)NC1CCS(=O)(=O)C1,0,0.078742035,22259 -243934,Cc1c(Cl)cnc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c1Cl,0,0.13959087,18284 -243948,Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3n2)c1C,0,0.29070386,9073 -243950,O=C(CNC(=O)c1ccc(Br)cc1)NC1CC1,0,0.088918634,21700 -243960,CCOc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1OC,0,0.319284,7917 -243969,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.1942217,14385 -243972,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)c(Cl)cc12,0,0.21966976,12746 -244014,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.1429373,18017 -244028,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.22611262,12337 -244032,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19832572,14101 -244043,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.13256772,18740 -244054,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sccc1C,0,0.3974402,5644 -244060,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccs1,0,0.09127831,21551 -244066,CC(Oc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.11563229,19977 -244103,Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.36252856,6563 -244107,CC(=O)c1ccc(OCCCC(=O)NNC(=O)c2ccccn2)cc1,0,0.12963319,18953 -244133,NCCCCC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.05679212,23085 -244175,O=C(NNC(=O)C1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.04698177,23295 -244183,COc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.13387427,18673 -244189,Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2C)o1,0,0.32388192,7762 -244202,O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.62756824,1693 -244217,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(OC)c(OC)c1,0,0.49942684,3482 -244238,CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,0,0.17828959,15460 -244249,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.67992103,1169 -244254,COc1cc(OC)cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.2820697,9406 -244267,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.15500534,17116 -244272,CCOc1ccccc1C(=O)NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1290249,18998 -244274,O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.33181146,7490 -244276,CN(C)CCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1,0,0.47529095,3917 -244282,N#CC1(NC(=O)CSc2nnc(C3CC3)n2C2CC2)CCCCC1,0,0.12908211,18996 -244289,O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccco1,0,0.16956133,16065 -244292,CCc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.1517614,17358 -244297,CC(=O)c1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c1,0,0.15194464,17350 -244301,Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.19748557,14166 -244308,O=C(NCCOc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.21561736,12999 -244311,O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.08939353,21666 -244315,CN(C(=O)CN1C(=O)NC(C)(c2cccc(Br)c2)C1=O)C1CCCCC1,0,0.15645511,17019 -244319,COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cn1,0,0.27102917,9890 -244334,Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc(C)c1C,0,0.29073772,9071 -244344,Cc1ccsc1C(=O)OCC(=O)c1ccc[nH]1,0,0.19414239,14391 -244357,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccnc1SC(F)F,0,0.29644233,8809 -244365,O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1,0,0.3160108,8035 -244367,Cc1ccc(CNC(=O)COC(=O)C2CC2)cc1,0,0.05871943,23033 -244375,CC1CC(C)CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C1,0,0.055905327,23104 -244378,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.19206052,14539 -244380,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCCCO2,0,0.35375074,6830 -244400,Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1,0,0.42267373,5035 -244407,Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.09172474,21526 -244412,CSCCC(NC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.08242241,22076 -244422,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.1587798,16823 -244449,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.14158325,18124 -244454,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.14547607,17824 -244463,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1,0,0.14880238,17563 -244471,N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1,0,0.06833893,22701 -244490,O=C(COC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.19321075,14455 -244499,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.12606926,19223 -244506,COc1ccc(CCNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.0750513,22436 -244508,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.30721322,8360 -244510,O=C(CSc1ccc2ccccc2n1)NC1CC1,0,0.20236151,13828 -244519,COc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1,0,0.06529595,22822 -244527,O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.28510812,9290 -244541,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4ccccc34)CC2)c1C,1,0.58843225,2162 -244543,COc1ccc(NC(=O)CC2SC(N3CCOCC3)=NC2=O)cc1OC,0,0.11174836,20260 -244544,CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.1237748,19385 -244556,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CCCC1,0,0.10679987,20597 -244559,Nc1c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.17603414,15627 -244562,COc1ccccc1NC(=O)C(C)Sc1nnc2ccccn12,0,0.09660115,21222 -244571,CC(C)CN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.113018,20177 -244577,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.11401834,20105 -244587,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccccc1Br,0,0.40026322,5552 -244595,CCOc1ccc(S(=O)(=O)NCC(=O)NC2CCCCC2)cc1,0,0.102854244,20820 -244601,CSc1ccccc1NC(=O)CN(C)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.104018845,20756 -244603,Cc1cc(CN2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)no1,0,0.33345038,7430 -244610,CC1CCCC(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C1C,0,0.15506968,17111 -244614,Nc1c(C(=O)CSc2nccn2-c2cccc(F)c2)c(=O)[nH]c(=O)n1C1CC1,0,0.11540739,19993 -244616,COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)ccc1O,0,0.6482012,1480 -244632,COc1ccc(-n2nnnc2SC(C)C(=O)NC2CCCC2)cc1,0,0.11430206,20079 -244642,O=C(CN1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12933788,18972 -244645,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC1CC1,0,0.26142934,10392 -244664,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.09931125,21054 -244667,N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,0,0.18810394,14792 -244693,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O,0,0.059283193,23015 -244701,O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.29654878,8803 -244731,COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2ccco2)CC1,0,0.14692463,17713 -244734,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.07818876,22287 -244740,N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cc1,0,0.06871884,22692 -244742,CN(C)C(=O)c1ccc(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.06447003,22853 -244789,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCCCCC2)c1,0,0.21881412,12802 -244806,COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.31898534,7928 -244809,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.31548148,8057 -244823,C=CCN(C(=O)C1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.35808513,6704 -244827,CCc1ccc(N2CC(C(=O)NCC(C)(C)N3CCOCC3)CC2=O)cc1,0,0.113108404,20171 -244840,Cc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.3841866,5983 -244846,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22020148,12710 -244879,O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1,0,0.329414,7565 -244890,CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccccc2Br)cc1,0,0.261519,10386 -244895,CCCCN(C(=O)c1cnc(C)cn1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08764252,21762 -244899,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.2461908,11170 -244910,O=C(Nc1ccc(F)cc1F)C1CC(=O)N(Cc2ccccc2)C1,0,0.171588,15917 -244919,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O,0,0.18914285,14722 -244926,COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c1C,0,0.11954758,19708 -244938,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCSc3ccccc32)CC1,0,0.08220218,22093 -244946,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.117670216,19837 -244953,Cc1cccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)c1,0,0.12835564,19049 -244963,COc1cc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c(OC)cc1Cl,0,0.1875494,14825 -244967,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O,0,0.44951212,4439 -245015,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.09419788,21390 -245022,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.10004772,21002 -245030,COc1ccc(NC(=O)CCCN2C(=O)CN(C)C2=O)c(OC)c1,0,0.1147982,20031 -245031,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.11419518,20091 -245057,CCOc1ccc2oc(C(=O)OCC(=O)NC3CCCC3)c(C)c2c1,0,0.21163379,13258 -245062,CSc1ccc(CN(C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1,0,0.07769249,22311 -245072,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.22115105,12652 -245073,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(C)(C)C)ccc2N2CCCC2)cc1,0,0.37053964,6340 -245075,Cc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)s1,0,0.14869417,17572 -245089,CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.1921863,14530 -245093,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cc1ccsc1,0,0.1704523,15997 -245102,Cc1cccc(NC(=O)CN(C)CC(=O)NC(c2ccccc2)c2ccccc2)c1C,0,0.4031032,5483 -245111,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccco1,0,0.2649988,10199 -245112,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.24512598,11234 -245124,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cc1ccsc1,0,0.093096726,21448 -245125,NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.09329342,21438 -245143,COc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.15790287,16899 -245150,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl,0,0.2300777,12096 -245160,COc1ccc(C(C)(C)C)cc1NC(=O)CCc1c(C)noc1C,0,0.41763932,5137 -245170,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)nc2)c1C,0,0.2056385,13622 -245179,Cc1ccc(C(=O)NNC(=O)c2ccoc2C)s1,0,0.21414855,13096 -245186,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.08511491,21907 -245206,CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1C1CC1,0,0.13919237,18319 -245218,Cc1ccccc1CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.15464279,17145 -245221,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(C(=O)O)ccc2c1=O,0,0.40128902,5523 -245238,CC(C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07555728,22417 -245241,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.22677052,12299 -245244,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1,0,0.34126738,7177 -245250,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1,0,0.23615912,11730 -245256,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1,0,0.07628028,22379 -245264,Cc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1C,0,0.06097065,22961 -245272,Cc1c(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.10795858,20513 -245285,COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.10990039,20388 -245306,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC1CCCCC1,0,0.04005625,23370 -245334,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1Cl,0,0.44650105,4504 -245335,COc1cccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1,0,0.23567043,11757 -245337,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.096301384,21246 -245340,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1,0,0.1268658,19158 -245344,COc1ccc2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)[nH]c2c1,0,0.21784934,12858 -245350,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1,0,0.34845412,6980 -245358,Cc1ccccc1OCC(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21832165,12831 -245368,CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.102790706,20826 -245369,CCCN(C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20045364,13941 -245384,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NCc1ccco1,0,0.084507085,21949 -245389,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2c(c1)OCCCO2,0,0.11898049,19747 -245390,COc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1Cl,0,0.36060524,6615 -245393,Cc1ccc(-c2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)cc1,0,0.39622164,5674 -245394,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1,0,0.3083545,8325 -245395,CN1CCN(c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2)CC1,0,0.5281038,3023 -245413,CCOc1ncccc1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1,0,0.47975236,3836 -245415,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1,0,0.18796115,14800 -245432,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1C,0,0.2250788,12405 -245437,CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.07673044,22363 -245445,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)C1CC1,0,0.13704927,18474 -245446,CCOc1ccc2oc(C(=O)OCC(=O)N3C(C)CCCC3C)c(C)c2c1,0,0.26303405,10301 -245461,CC1CN(C(=O)COC(=O)Cc2c(F)cccc2Cl)CC(C)O1,0,0.06408424,22871 -245478,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1,0,0.16129632,16653 -245482,CCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.13955313,18287 -245488,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.33009863,7546 -245503,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19350524,14436 -245515,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.18266627,15147 -245540,COc1ccc(NC(=O)CN(C)C(=O)C(NC(=O)c2ccco2)C(C)C)cc1,0,0.07690046,22351 -245551,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(C)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.052047964,23197 -245568,O=C(CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCC1,0,0.19359386,14427 -245570,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.13550757,18567 -245610,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.124828726,19310 -245613,Cc1cc(Cl)nc(Cl)c1C(=O)NCCc1ccccc1,0,0.4007183,5541 -245625,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.10227798,20858 -245630,Cc1ccnc2nc(C(=O)OCC(=O)NC3CCC(C)CC3)nn12,0,0.06734693,22739 -245640,CCC(=O)c1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.2958481,8834 -245646,Cc1ccc(CNC(=O)C(N=C2NS(=O)(=O)c3ccccc32)C(C)C)cc1,0,0.2507939,10938 -245651,CN(Cc1cccc(F)c1)C(=O)CSc1nnnn1C1CC1,0,0.056915723,23081 -245664,CC(C)Cn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.21845092,12823 -245668,CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.18253054,15159 -245688,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09406583,21399 -245695,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.044582725,23330 -245701,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCNCC1,0,0.16298395,16538 -245708,Cc1ccc(-c2cc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1,0,0.3299501,7548 -245722,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1,0,0.11954878,19707 -245736,CCCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.12873702,19022 -245740,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.06191214,22932 -245750,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc3ncsc3c2)c1,0,0.23077317,12053 -245760,O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.37033042,6348 -245765,COc1ccc(C(CNC(=O)c2cc3ccccc3o2)N2CCCC2)cc1,0,0.33530715,7366 -245769,Cc1ccccc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.15853736,16844 -245770,Cc1cc(Cl)ccc1NC(=O)CSc1n[nH]c(N)n1,0,0.1772028,15532 -245784,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.13754179,18441 -245830,COc1cc(C)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.3298124,7555 -245841,O=C1C[C@H](NC(=O)OCc2ccccc2)CO1,0,0.10222361,20861 -245888,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.15707526,16972 -245891,Cc1cc(OCC(=O)OCC(=O)NCC2CCCO2)ccc1Cl,0,0.056988135,23076 -245906,COc1ccc(-c2cn(CCC(=O)O)c(C)n2)cc1,0,0.17269792,15862 -245942,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC1,0,0.42079327,5070 -245944,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1,0,0.096868865,21203 -245964,Cc1cccc2nc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cn12,0,0.30950654,8286 -245965,NC(=O)C1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1,0,0.23936544,11541 -245971,Cc1cnc(C(=O)OCC(=O)c2ccc(C)s2)cn1,0,0.19909135,14046 -245995,CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.19301355,14468 -245998,CCCc1cc(=O)[nH]c(SC(C)C(=O)N2c3ccccc3CC2C)n1,0,0.19943102,14022 -246008,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.11981365,19686 -246011,COC(OC)C1Nc2ccccc2C(=O)N1c1ccc(F)cc1,0,0.37848273,6134 -246029,CC1CCCCC1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.07438814,22468 -246040,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1,0,0.11600839,19955 -246042,O=C(CCNC(=O)c1ccc(Cl)cc1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.04594136,23310 -246044,Cc1cc(OCC(=O)OCC(=O)NC2CCCCCC2)ccc1Cl,0,0.08036682,22182 -246051,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.22742964,12261 -246053,O=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCC1,0,0.35525972,6787 -246061,CC(OC(=O)C1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.054703772,23137 -246062,O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3805511,6075 -246067,CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(C#N)cc2)CC1,0,0.11622632,19940 -246070,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c(C)o1,0,0.20141122,13893 -246082,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(F)c1,0,0.06461602,22845 -246138,CN(CC1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14658806,17735 -246143,O=C(NC1CCCCC1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.25868464,10549 -246147,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCc1ccccc1,0,0.1320401,18777 -246167,N#Cc1ccsc1NC(=O)C1=COCCO1,0,0.26292732,10304 -246168,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.16808036,16174 -246192,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.12838605,19044 -246227,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F,0,0.06441781,22856 -246231,COc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c([N+](=O)[O-])cc1OC,0,0.2222494,12579 -246236,O=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.099712916,21021 -246245,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1C,0,0.12260588,19482 -246275,CN(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.051620353,23203 -246287,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.124909185,19305 -246291,Cc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1C,0,0.056177095,23098 -246298,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccs1,0,0.16988079,16046 -246302,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC1CCS(=O)(=O)C1,0,0.11443512,20063 -246307,Cc1nnc(NC(=O)c2ccc3nccnc3c2)s1,0,0.2020062,13852 -246316,Cc1cc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)no1,0,0.15257531,17299 -246321,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.29867494,8722 -246325,O=C(CN1CCc2ccccc2C1)Nc1ccccc1C(=O)NC1CC1,0,0.15398088,17204 -246328,CC1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.19850528,14091 -246330,COc1ccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1OC,0,0.1812824,15256 -246342,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.04965249,23243 -246356,CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C)CC3)c2)cc1,0,0.16165997,16627 -246380,Cc1cccc(C)c1NC(=O)CNC(=O)C1CCCC1,0,0.063171156,22899 -246390,CCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07447542,22463 -246391,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cc1,0,0.053174734,23173 -246393,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)C1CCCCC1,0,0.06459509,22848 -246402,COCCN(C(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.39025784,5820 -246410,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccccc3OC)c2)cc1,0,0.48701027,3709 -246418,CC1CCCN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)C1,0,0.03885899,23376 -246419,CCOc1ncccc1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.1690694,16102 -246425,CC(C)N(C(=O)COC(=O)Cn1cnc2ccccc21)c1ccccc1,0,0.19921668,14037 -246490,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.09427083,21379 -246507,COCCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.30532905,8429 -246528,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.13981867,18269 -246530,CSc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.12490201,19306 -246531,Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)c1,0,0.17438692,15743 -246539,COc1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.12553431,19259 -246545,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)c1,0,0.22236511,12572 -246547,CC1CCCN(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1,0,0.048120953,23273 -246556,COc1ccc(CCN2CC(C(=O)OCC(=O)NCc3ccccc3Cl)CC2=O)cc1OC,0,0.054561336,23144 -246574,CCN(c1ccccc1)S(=O)(=O)c1ccc(NN)nc1,0,0.56253177,2499 -246577,O=C(c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1,0,0.10013866,20994 -246586,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1n[nH]c(=O)c2ccccc12,0,0.23129334,12023 -246604,O=C(CNC(=O)C1CCCC1)Nc1ccccc1Br,0,0.11776378,19827 -246611,COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cn1,0,0.39794955,5633 -246635,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCn2nc(C)cc2C)cc1,0,0.1362159,18520 -246638,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.055826407,23107 -246639,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,0,0.13915822,18321 -246642,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)nc1,0,0.5391122,2866 -246668,O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.123218834,19423 -246683,COc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.17367612,15802 -246687,CCSc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.08275974,22054 -246688,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.08372855,21995 -246698,COc1cc(C(=O)NCCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.055934846,23102 -246706,COc1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1,0,0.06085667,22963 -246710,CCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16403756,16460 -246711,Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1,0,0.12931946,18975 -246719,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.09847459,21088 -246721,CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.117095746,19874 -246728,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.16540362,16352 -246733,CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc2ccccc12,0,0.21748625,12879 -246746,COc1ccc(CC(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.069016494,22684 -246764,NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.06887635,22688 -246770,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1OCC,0,0.071440235,22589 -246772,Cc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)s1,0,0.08417481,21964 -246798,N#CCC(=O)Nc1ccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1,0,0.4058871,5399 -246805,Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.08735136,21775 -246816,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)o1,0,0.08644641,21829 -246826,Cc1cnc(NC(=O)c2ccc3c(c2)OCCO3)s1,1,0.34081107,7197 -246835,COC(=O)c1cc(Br)ccc1NC(=O)CSCc1c(C)noc1C,0,0.39679462,5662 -246836,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2cccs2)c1,0,0.27773923,9600 -246850,Cc1cccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)c1C,0,0.091442816,21540 -246870,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1,0,0.06422678,22865 -246881,O=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21531558,13023 -246898,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1OC,0,0.082992464,22028 -246906,COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1,0,0.18481702,14992 -246910,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1C,0,0.2076884,13493 -246928,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.3205498,7872 -246929,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.10653464,20609 -246932,COc1ccc(CCN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.10467037,20713 -246942,COc1ccc(CCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.052291993,23194 -246950,Cc1nc(SCC(=O)Nc2ccccc2Cl)c2c(C)c(C)sc2n1,1,0.78011435,506 -246957,CS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1,0,0.09719806,21183 -246960,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(F)c(F)cc1Cl,0,0.17476542,15713 -246981,Cn1cccc1C(=O)NNC(=O)COc1ccc(C#N)cc1,0,0.06906136,22682 -246982,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCC(=O)Nc1cccc(C)c1,0,0.15216422,17329 -246993,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.10123806,20932 -247022,O=C(COC(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1,0,0.11065265,20347 -247026,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.16884398,16114 -247027,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1,0,0.12996942,18920 -247030,Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1,0,0.28057745,9476 -247033,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)c1,0,0.119016506,19745 -247061,Cc1cc(-n2c(C)cc(C(=O)COc3ccc(F)c(F)c3)c2C)no1,0,0.29602742,8829 -247062,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2cccc(F)c2)cc1,0,0.074598834,22457 -247063,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)C1CCCCC1,0,0.067820415,22719 -247088,O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08149789,22130 -247104,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1445322,17884 -247106,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1,0,0.30935788,8291 -247109,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10548762,20675 -247112,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCCc2ccccc2)cc1,0,0.07406997,22483 -247128,CN(CC(=O)Nc1ccccc1Br)C(=O)COc1ccc2ccccc2c1,0,0.26539123,10173 -247154,CC1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC(C)O1,0,0.14511259,17849 -247155,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.16393769,16469 -247163,O=C(OCCOc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14676967,17721 -247166,Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(O)cc2)c2ccccc2)c1,0,0.594605,2075 -247169,COc1ccc2ccc(OCC(=O)N3c4ccccc4NC(=O)CC3C)cc2c1,0,0.42539003,4970 -247170,CCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.23646662,11713 -247189,CC1CCCCC12NC(=O)N(CC(=O)N1CCc3ccccc3C1)C2=O,0,0.07128274,22596 -247194,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccs1,0,0.21353234,13135 -247236,CCCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13073063,18866 -247238,COCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.064332925,22863 -247248,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.07656986,22372 -247257,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1C(=O)NC1CC1,0,0.10570397,20660 -247275,CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccc(C)c(C)c2)C1=O)C1CCS(=O)(=O)C1,0,0.1395167,18295 -247278,O=C(CN1CCCC1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08915984,21684 -247332,O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.13107845,18842 -247335,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1,0,0.22589643,12349 -247340,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.060527682,22970 -247355,CCc1ccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.23345433,11877 -247358,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.16906124,16104 -247411,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.085213,21900 -247422,COc1ccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1,0,0.10401805,20757 -247426,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.2577166,10604 -247430,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.05992271,22999 -247431,CCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1S(=O)(=O)N(CC)CC,0,0.21569456,12991 -247435,O=C(Nc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18638033,14910 -247466,O=S(=O)(N/N=C1\CCCc2ccccc21)c1ccccc1,0,0.41969812,5091 -247475,CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1,0,0.23716855,11673 -247476,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3F)CC2)cc1OC,0,0.11790117,19815 -247507,CCc1cc(C(=O)NCC(c2ccco2)N2CCCCC2)sc1C,0,0.2204212,12693 -247508,Cc1ccc(NC(=O)C(C)OC(=O)C2CC3CCCC(C2)C3=O)cc1S(=O)(=O)N1CCOCC1,0,0.039736368,23374 -247512,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.5039763,3400 -247513,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.10850624,20469 -247531,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.19037339,14654 -247537,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccccc1,0,0.20727646,13517 -247545,CCCn1nc(C(=O)NNC(=O)CCCOc2ccc(OC)cc2)c2ccccc2c1=O,0,0.19285662,14480 -247547,N#Cc1ccc(NC(=O)C2=COCCO2)cc1,0,0.12893711,19007 -247556,CCOc1ccccc1N1CCN(CC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)CC1,0,0.14646229,17745 -247592,Cc1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,0,0.22196749,12594 -247594,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CC(C)OC(C)C1,0,0.08528798,21897 -247606,CCC(C)(C)C1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,1,0.13117026,18832 -247650,Cc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.20183854,13863 -247682,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(-n2cccn2)cc1,0,0.09654368,21225 -247683,COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cc1,0,0.08310904,22019 -247690,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CC2CCC1C2,0,0.086277254,21838 -247702,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.076259285,22382 -247715,Cc1ccc(C)c(S(=O)(=O)N(C)Cc2cccs2)c1,0,0.263029,10302 -247717,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.15940431,16782 -247738,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NNC(=O)CC2)ccc1C,0,0.25405857,10760 -247784,Cc1ccc(Oc2ccc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)cc1,0,0.3323204,7470 -247811,Cc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1C,0,0.19688584,14206 -247824,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccccc1O,0,0.10670422,20602 -247826,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1N1CCOCC1,0,0.29899368,8704 -247838,O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.29424813,8901 -247841,Cc1ccc(NC(=O)COC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.059113495,23017 -247842,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Br)c1,0,0.14191522,18097 -247846,O=C(NC(=S)N1CCCCC1CO)c1cc(Br)ccc1Cl,0,0.27517822,9717 -247863,Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccc(C(C)(C)C)cc2)cs1,0,0.48870742,3678 -247864,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c(C)c1,0,0.32307023,7787 -247868,C=CCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C,0,0.28402534,9332 -247873,CCCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.28103593,9451 -247882,CC1CCCC(C)N1C(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.10583553,20652 -247894,CC(=O)c1ccc(OC(C)C(=O)NC2CCCCC2C)cc1,0,0.16854882,16139 -247895,Cc1ccc(OCCNC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.1425268,18049 -247916,Cn1cc(C(=O)OCC(=O)N2CCCCC2)c2ccccc21,0,0.08666512,21819 -247931,CC(C)Cn1c(SC(C)C(=O)NCC2CCCO2)nc2ccc(Cl)cc2c1=O,0,0.2165111,12946 -247935,CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1Cl,0,0.14409332,17924 -247937,CC1CCCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)C1,0,0.08563259,21878 -247944,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.25126532,10904 -247956,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.104474396,20721 -247957,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1,0,0.13616738,18522 -247970,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C,0,0.23831381,11600 -247977,O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.06634464,22775 -247979,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1,0,0.10739763,20560 -247992,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccccc1Cl,0,0.082411386,22077 -248001,O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1CCOCC1,0,0.19035433,14659 -248015,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.21228947,13215 -248042,N#Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.06783251,22717 -248048,O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.091878,21518 -248058,COc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.19939406,14025 -248059,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cc1,0,0.3379683,7274 -248079,O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(F)c(F)c1F,0,0.2664566,10116 -248081,COc1ccc(NC(=O)CSc2nnc(C)n2N)cc1S(=O)(=O)N1CCCCC1,0,0.075471185,22423 -248089,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.44594172,4521 -248092,COc1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.19357194,14431 -248097,Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1,1,0.21737547,12885 -248101,O=C(CNC(=O)c1ccccc1Br)NCC(c1ccco1)N1CCCCC1,0,0.120673895,19631 -248106,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1,0,0.10439531,20731 -248108,CCOc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1,0,0.09659961,21223 -248119,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1OCC,0,0.3937381,5738 -248147,CC1CN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.07705631,22346 -248151,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)OCCO3)c1,0,0.12119817,19578 -248152,Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.17444745,15737 -248163,CCN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19357456,14430 -248211,Cc1ccc(NC(=O)CN(C)C(=O)COc2ncnc3ccc(Br)cc23)cc1,0,0.3282314,7607 -248245,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1,0,0.046079952,23309 -248270,CC(=O)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.16054799,16707 -248289,CCc1ccc(C(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)cc1,0,0.17153727,15923 -248302,CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.1977431,14141 -248310,CN(C(=O)COc1cccc(C#N)c1)C1CCS(=O)(=O)C1,0,0.060829725,22965 -248311,COc1ccccc1C(=O)NCCC(=O)NCc1ccncc1,0,0.06576607,22807 -248318,Cc1ccc(O)c(N=Nc2nccs2)c1,0,0.32868496,7592 -248329,CCOc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.2279083,12227 -248343,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCOCC2)cc1,0,0.08298747,22031 -248356,CCOc1ccccc1OCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19394511,14402 -248357,NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccccc1Cl,0,0.12734197,19124 -248378,CCN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08712157,21790 -248396,CCC(C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.11529086,20003 -248398,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccccc12,0,0.1545711,17148 -248437,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)nc1,0,0.19667658,14217 -248441,Cc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.07333657,22511 -248447,Cc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1C,1,0.426098,4957 -248458,O=C(COC(=O)c1ccccc1O)Nc1cccc2ccccc12,0,0.2942695,8899 -248471,Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12,0,0.21468793,13063 -248496,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.17492694,15699 -248501,CCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1,0,0.26278526,10311 -248518,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.19162874,14580 -248529,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.5005851,3466 -248542,c1ccc(CNc2c(-c3cccc(SC4CCCCC4)c3)nc3ccccn23)cc1,1,0.9531651,11 -248551,CCCCCCSc1cccc(-c2nc3ccc(Cl)cn3c2NCCCC)c1,0,0.89712846,69 -248571,CCC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.33909202,7238 -248575,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.21215756,13219 -248579,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,1,0.16735257,16219 -248603,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCC(C)C)N[C@H]1c1cccc(F)c1,0,0.59654707,2043 -248604,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCCO)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.46140018,4180 -248629,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.12774815,19099 -248638,CCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.124751434,19313 -248645,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccccc1,0,0.71734846,878 -248674,CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.19069304,14634 -248706,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)c(F)cc3C(=O)N12,1,0.7608867,602 -248716,Cc1ccccc1-c1cc(C(=O)NCc2ccco2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.39997944,5561 -248720,CC1CCc2sc(C(=O)N3CCC(C(N)=O)CC3)cc2C1,0,0.092865795,21458 -248726,COc1ccc(OC)c(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)c1,0,0.26268303,10321 -248728,CCCCn1c(N)c(N(CCOC)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.07330581,22513 -248744,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.15230921,17321 -248747,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc(Cl)cc4)C3=O)CC2)c(C)c1,0,0.11710655,19873 -248757,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.59734374,2031 -248766,COc1cc(C(=O)NNC(=O)c2cccc(Cl)c2)ccc1OCC(=O)N1CCOCC1,0,0.075354874,22429 -248769,COc1cc(C(=O)NNC(=O)C2CCC2)cc(OC)c1OC,0,0.052711308,23184 -248773,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1c(C)nc2ccccc2c1C,0,0.49832395,3506 -248779,COc1cccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.116883785,19891 -248783,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.24270676,11353 -248786,O=C(Cc1cccs1)NNC(=O)c1ccccc1Cl,0,0.11976259,19695 -248787,O=C(NNC(=O)c1ccc(Cl)nc1)c1ccncc1,0,0.13844582,18375 -248805,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCSc1ccc(C)cc1,0,0.22051159,12686 -248814,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1,0,0.07154295,22583 -248819,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.28636655,9234 -248824,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.22435218,12446 -248827,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)n1,0,0.54821223,2716 -248828,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c(C)c1,0,0.07026202,22635 -248831,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.08114001,22146 -248837,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])o3)CC2)c(C)c1,0,0.07898273,22245 -248838,COc1cc(C(=O)NNC(=O)COc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.05596493,23101 -248839,O=C(/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccncc1,0,0.26350877,10275 -248868,O=C(CNC(=O)c1ccccc1Cl)Nc1ccncc1,0,0.098346904,21101 -248881,O=C(COc1ccccc1Cl)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.16825335,16156 -248891,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cnc(C)cn1,0,0.06741883,22733 -248892,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.07885636,22252 -248893,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.13542336,18578 -248895,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccccc2Cl)cc1C,0,0.12112995,19583 -248903,COC(=O)C(OC(=O)c1ccccc1)C(C)Br,0,0.19737771,14176 -248916,O=C1N(c2ccccc2C(F)(F)F)O[C@]1(c1ccccc1)C1CCCC1,1,0.6205558,1772 -248930,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1,0,0.2319132,11979 -248959,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1,0,0.5460134,2753 -248987,CN(C)S(=O)(=O)n1cnc([C@@H]2[C@@H]3C(=O)OC[C@@H]3C[C@]23N=CN(Cc2ccccc2)C3=O)c1,0,0.10453141,20717 -248990,Nc1nc(N)nc(-c2ccc(Cl)c(Cl)c2)n1,0,0.61770517,1800 -249002,CC(C)(C)OC(=O)[C@H](CCCC[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.47444054,3935 -249020,Cc1ccc2c(c1)c1c(n2CC(O)CNC(CO)(CO)CO)CCCC1,0,0.37057865,6338 -249064,COc1ccc(Cc2nnc(-c3cccc(C)c3)o2)cc1OC,0,0.17007272,16037 -249088,CCOC(=O)c1[nH]c(C)c(C(=O)N(CC)CC)c1C,0,0.16816555,16164 -249111,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCOC(C)C)c3c2c1,0,0.08969109,21651 -249117,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)C1,0,0.12152883,19557 -249146,Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.19554234,14285 -249156,COc1cc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC,0,0.42950496,4874 -249157,CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1,0,0.14188325,18099 -249166,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncnc2n1,0,0.12864088,19029 -249173,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1,0,0.12176414,19538 -249179,O=C(O)CC1Oc2ccc(Cl)cc2NC1=O,0,0.17534047,15665 -249186,CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.4694961,4026 -249193,CSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2,0,0.20157461,13886 -249205,CC1=C(C(=O)NC2CCCC(C)C2C)C2(CCCCC2)OC1=O,0,0.16631888,16294 -249228,CCCCN(C)CCNC(=O)Cn1c(=O)sc2ccccc21,0,0.10011702,20995 -249252,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.18743382,14835 -249263,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccccc2OC)C3C1=O,0,0.10709065,20577 -249265,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nccs3)CC2)cc1,0,0.19888315,14066 -249269,COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.20532526,13650 -249270,CCCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.53749,2894 -249297,CC1=CCC2C(=O)N(c3ccc(C)c(Br)c3)C(=O)C2C1,0,0.36916944,6382 -249299,CCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1,0,0.18106492,15270 -249300,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccc2)CC1,0,0.1611877,16661 -249302,COc1cc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC,0,0.17980486,15363 -249316,O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O,0,0.27929157,9529 -249321,Cc1cc(C)c(S(=O)(=O)N2CCN(CCO)CC2)c(C)c1,0,0.1917313,14570 -249329,COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)N1CCOCC1,0,0.111001685,20324 -249379,CC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.21657558,12942 -249386,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1,0,0.24860312,11052 -249399,Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)o1,0,0.33101448,7524 -249409,O=C(c1cc(-c2ccccc2O)on1)N1CCc2ccccc2C1,0,0.4493002,4445 -249438,Cc1ccc(CN2CCN(CC(=O)N3CCC(C(N)=O)CC3)C2=O)cc1,0,0.062528014,22918 -249455,COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)cc1,0,0.27171907,9858 -249491,Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.13424124,18647 -249503,CC1CCCC(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)C1C,0,0.21564199,12996 -249517,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.21341075,13148 -249525,COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.23911318,11555 -249548,COC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.12631567,19201 -249563,CCCc1cc(C(=O)NCCc2ccccc2)no1,0,0.17171662,15913 -249569,c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12,0,0.31118923,8223 -249583,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCCC2)o1,0,0.1469625,17707 -249590,COCCNC(=O)CN1C(=O)CSc2ncccc21,0,0.08483779,21931 -249592,CC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1,0,0.18452556,15010 -249601,Cc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.122378305,19496 -249608,CCOc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1,0,0.60506994,1932 -249609,COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)c1,0,0.24307115,11333 -249658,CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O,0,0.11430092,20080 -249660,CCc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.15218039,17327 -249668,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1,0,0.25779602,10601 -249686,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.12665345,19175 -249687,CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.08450561,21950 -249696,O=C(NC1CC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.3445614,7078 -249702,CCOCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.10006449,21001 -249712,CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.2625512,10328 -249716,CC1(C(=O)NCc2cccnc2)CCC(=O)N1CCc1ccccc1,0,0.10439947,20730 -249717,COc1cccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1,0,0.1963878,14241 -249719,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)nc2n1,0,0.15719467,16961 -249720,Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2,0,0.24157767,11410 -249721,COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1,0,0.45309824,4345 -249722,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCOCC2)c(C)o1,0,0.10909238,20432 -249736,Cc1ccc(C(C(=O)NC2CCCC2)N2CCCCC2)cc1,0,0.193397,14442 -249811,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,0,0.12213486,19517 -249815,COc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1,0,0.39551264,5695 -249823,COc1ccc(Cl)cc1-c1nc(-c2ccc(Br)o2)no1,0,0.30354348,8500 -249832,Cc1ccc(N(CC(N)=O)C2SC(=O)NC2=O)cc1,0,0.12849768,19038 -249868,CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C,0,0.08981466,21642 -249870,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(N)nc3N2)cc1,0,0.18295874,15132 -249889,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.21980269,12731 -249892,CCc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.15871722,16826 -249896,COCCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.08484255,21930 -249902,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2c(C)noc2C)cc1,0,0.22616963,12333 -249908,COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1,0,0.22950988,12126 -249913,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(F)cc1,0,0.12148988,19562 -249952,O=C(NCCN1CCN(C(=O)Nc2ccccc2)CC1)Nc1ccccc1,0,0.13080883,18857 -249954,Cc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21,0,0.22279976,12541 -250008,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2cc(OC)ccc2OC)C3C1=O,0,0.16048068,16710 -250017,COc1ccccc1-c1nc2n(n1)C(c1ccccc1Cl)C(C(N)=O)=C(C)N2,0,0.30571645,8408 -250022,O=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1,0,0.3725175,6293 -250032,COc1ccc(CC(=O)N2CCN=C2SC)cc1,0,0.17944783,15381 -250060,COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)cc1,0,0.6268688,1697 -250066,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1,0,0.52264446,3109 -250079,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.12230973,19502 -250088,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1N1CCCC1=O,0,0.12152876,19558 -250099,COc1ccc(C)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.17064671,15983 -250110,Cc1cc(C)cc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)c1,0,0.23912388,11554 -250133,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1,0,0.30033112,8648 -250143,CN(C)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1,0,0.55831164,2574 -250155,CCN(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.28710032,9204 -250161,COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.15646568,17018 -250165,CCn1ncc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c1C,0,0.64630914,1506 -250169,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)c1,0,0.086178154,21845 -250183,CC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.17966208,15374 -250194,CC(=O)N1CCN=C1SCc1ccc(C)cc1,0,0.16915421,16093 -250199,O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,0,0.2557198,10687 -250203,CC(Sc1nnc(N)s1)c1ccccc1Cl,0,0.26873776,9990 -250247,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1cccc(Cl)c1,0,0.36952314,6372 -250248,O=C(Nc1ncc(Br)s1)C(Cc1ccccc1)n1cccc1,0,0.2757524,9688 -250256,COC(=O)c1cc(NS(=O)(=O)c2coc(C(N)=O)c2)cc(C(=O)OC)c1,0,0.094995625,21337 -250288,CCCCN(C)CCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.086499915,21826 -250291,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.18052591,15304 -250296,CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.11221232,20234 -250308,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.06415304,22868 -250313,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.38315064,6005 -250344,CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1,0,0.26862293,9998 -250357,Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O,0,0.17242755,15873 -250362,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1OC,0,0.0849428,21922 -250373,CC(C)Cc1cc(C(=O)NCc2cccs2)no1,0,0.16710317,16240 -250393,COc1cccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)c1,0,0.18938214,14702 -250406,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)c1,0,0.49193233,3623 -250408,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.15974507,16760 -250413,COC(=O)CCC(=O)c1oc2ccc(Br)cc2c1N,0,0.3985722,5614 -250433,Cc1nnc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn12,0,0.23416434,11841 -250440,O=C(CSc1nnc(COc2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.15634751,17032 -250454,O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccnc1,0,0.16069466,16691 -250456,N#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1,0,0.2816987,9424 -250513,COc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.2330909,11900 -250523,CC(C)(C)NC(=O)CC(CC(=O)O)c1ccccc1,0,0.103426926,20784 -250530,COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.21471708,13061 -250536,O=C1C(=O)N(CCO)C(c2ccccc2)/C1=C(\O)c1ccccc1,0,0.27763057,9603 -250540,Cc1c(C(=O)O)cnc2cc(-c3ccc(Cl)cc3)nn12,0,0.25457117,10740 -250561,CCC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.10200497,20881 -250586,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1,0,0.12153327,19556 -250636,COc1cccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)c1,0,0.18037213,15319 -250669,CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.16127476,16657 -250727,COc1cc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.44419485,4552 -250731,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)cc2C)c1C,1,0.7457683,706 -250750,CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.29128832,9052 -250753,CCc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.25639862,10650 -250766,CCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1,0,0.17454875,15727 -250768,Brc1ccccc1Cn1c(-c2cncs2)nc2ccccc21,0,0.57514143,2313 -250821,CCc1c(-c2ccccc2)nc2nc(C)c(C)nn12,0,0.42339498,5013 -250839,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1,0,0.08451651,21947 -250844,COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(OC)c1OC,0,0.45632857,4281 -250849,COc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09548075,21303 -250879,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)OCC(C)C)C3C1=O,0,0.22532848,12384 -250905,Cc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1,0,0.17549954,15660 -250906,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2)cc1,0,0.39250782,5770 -250909,Cc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.21054597,13325 -250942,OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1,0,0.20186281,13860 -250957,CCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1,0,0.5158737,3224 -250979,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccccc1F,0,0.18242523,15168 -250983,Cc1cccc(CSC2=NCCN2C(=O)c2ccc(Br)o2)c1,0,0.2909955,9062 -250988,CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)cc1C,0,0.51845825,3178 -251010,CCc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.29812002,8746 -251016,COCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.123082094,19437 -251023,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.1771238,15539 -251027,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.17645238,15595 -251047,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCC1,0,0.17684838,15561 -251048,CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.25706846,10629 -251055,O=S(=O)(Nc1ccc(O)cc1)c1cccc2cccnc12,0,0.39533967,5704 -251073,COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1OC,0,0.72608423,817 -251074,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.13078462,18859 -251093,Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1,0,0.09042024,21609 -251109,CN(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.075602554,22414 -251130,COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.39288342,5763 -251189,COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1,0,0.33930102,7235 -251203,Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)on1,0,0.4259981,4958 -251250,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3)c(C)o2)c1,0,0.23690236,11684 -251295,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(C)c1,0,0.2674701,10064 -251311,CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1,0,0.3027445,8545 -251335,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.25380194,10767 -251344,CCCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.60649294,1921 -251357,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,0,0.42037672,5076 -251365,C#CCSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.15881401,16818 -251373,CCCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.07521881,22432 -251399,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cn1,0,0.20222889,13838 -251400,CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)N3CCOCC3)ccc2c1=O,0,0.35698968,6737 -251440,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCOCC2)cc1,0,0.08425033,21963 -251467,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(N(C)C)cc1,0,0.3218373,7826 -251490,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.17655429,15580 -251512,CN(C)c1nc(C(=O)OCCO)nc(N(C)C)n1,0,0.2699127,9939 -251515,CN1CCN(C(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1,0,0.09857808,21083 -251556,COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.12090523,19610 -251569,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)cc1,0,0.5123208,3282 -251594,CC1CCC(NC(=O)Cn2ncc3ccccc32)CC1,0,0.24277142,11346 -251604,CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O,0,0.2974672,8764 -251607,CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.2555033,10701 -251615,Cc1cc(NC(=O)CCOc2ccccc2)no1,0,0.16512023,16383 -251623,O=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1,0,0.15224484,17324 -251629,Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O,0,0.2334384,11879 -251630,CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1,0,0.2368863,11686 -251643,CCC1(C(=O)O)NC(c2cc(OC)ccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.19232026,14514 -251648,COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1OC,0,0.594184,2081 -251669,Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1)O2,0,0.20645776,13574 -251678,CCCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.09206837,21507 -251689,CC(=O)Nc1nc(CC(C)C)cc2c1c(=O)oc1ccccc12,0,0.42197278,5048 -251745,O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.23876867,11578 -251774,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2C)c(OC)c1,0,0.15686971,16983 -251777,CCOC(=O)C1CCCN(CCCc2ccccc2)C1,0,0.11363839,20131 -251781,CCN1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.6564967,1389 -251833,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1OC,0,0.06113626,22957 -251834,CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.41762134,5140 -251838,COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)o1,0,0.23920886,11548 -251844,CC1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.09815311,21114 -251851,COCCNS(=O)(=O)c1cccc2cccnc12,0,0.24605432,11174 -251865,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCC1,0,0.21716437,12899 -251878,C=CCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21,0,0.32011765,7884 -251882,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.09246636,21481 -251883,Cc1c2cn[nH]c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.38510546,5956 -251889,COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1OC,0,0.2566367,10643 -251925,Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.19463983,14352 -251949,COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O,0,0.28280562,9377 -251987,CCOC(=O)c1c(C)n(C)c2ccc(OCC(N)=O)cc12,0,0.18224303,15185 -251994,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.23183036,11988 -252011,COc1cccc(-c2nc(CS(=O)CC(=O)O)c(C)o2)c1,0,0.12352904,19401 -252017,COc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.22325024,12513 -252047,COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1,0,0.4057167,5401 -252052,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21,0,0.23936692,11540 -252054,Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1,1,0.6524313,1424 -252084,COc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1OC,0,0.21850787,12815 -252103,Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1,0,0.43693215,4711 -252112,COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.11632357,19933 -252138,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.1888486,14739 -252165,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.14361715,17963 -252172,C=CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.15831184,16862 -252177,CCOc1ccc(Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.584483,2213 -252179,CCCN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1,0,0.06457277,22849 -252186,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.11826057,19792 -252189,COCCCN1Cc2cccc(C(=O)O)c2C1=O,0,0.060370643,22977 -252241,COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.36488867,6508 -252254,CCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.2800896,9500 -252289,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21,0,0.15759027,16929 -252294,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccn2)cc1,0,0.17755933,15507 -252297,CC(=O)C1=C(O)C(=O)N(CC(=O)O)C1c1ccccc1Cl,0,0.14271484,18030 -252337,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)c1,0,0.20432661,13712 -252361,COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)c(OC)c1,0,0.19648908,14233 -252363,COc1ccccc1CCNC(=O)c1cnn2c(C(F)F)cc(C)nc12,0,0.23295593,11913 -252364,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1C(=O)O,0,0.26844513,10012 -252372,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Br)cc3)no2)cc1,0,0.41985992,5087 -252382,COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccnc2)cc1,0,0.12129924,19574 -252384,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.101949945,20882 -252388,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(C)(=O)=O)c1C,0,0.30984798,8274 -252413,CCc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.1300653,18915 -252420,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1,0,0.31561917,8053 -252426,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1,0,0.48982376,3659 -252458,Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)o1,0,0.43542165,4745 -252498,COc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,0,0.1595346,16770 -252511,CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.24015425,11503 -252517,Cc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C,0,0.37693065,6174 -252564,CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.2208602,12665 -252572,CCSc1nc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.32328427,7780 -252580,O=C1c2ccccc2C(Nc2ccccc2F)N1c1cccnc1,0,0.43299815,4797 -252606,COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC,0,0.33238918,7469 -252618,COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1,0,0.103866495,20765 -252631,CC(=O)COC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.14511079,17850 -252654,COc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1,0,0.31318334,8132 -252667,OCCn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.3500189,6930 -252679,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(Cl)cc3)nn21,0,0.27158484,9862 -252708,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.5427915,2806 -252712,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(C)(=O)=O,0,0.1750948,15686 -252736,O=C(O)Cn1ncc2c1-c1ccoc1CC2,0,0.16829394,16153 -252737,CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.384649,5973 -252784,CCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21,0,0.25533473,10713 -252785,CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1,0,0.1649881,16398 -252794,CCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.44307736,4584 -252796,CC(Nc1ncnc2nc[nH]c12)c1ccccc1,0,0.22621603,12329 -252799,CCOCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19874385,14077 -252827,COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc1,0,0.47412986,3942 -252839,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1F,0,0.3098695,8273 -252853,COc1cc(OC)cc(C(=O)OCn2nnc3ccccc3c2=O)c1,0,0.14914943,17535 -252869,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCC(Cc2ccccc2)CC1,0,0.26592746,10148 -252897,Oc1c(C(c2ccccc2)N2CCCCC2)sc2ncnn12,0,0.2971222,8781 -252913,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1,0,0.19218495,14531 -252915,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1,0,0.09954588,21038 -252916,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nc2ccccc2o1,0,0.29412642,8905 -252931,O=c1[nH]c2ccccc2n1Cc1ccc(F)cc1,0,0.36389223,6532 -252963,COCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.2707493,9904 -252972,COCCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.32848117,7596 -252976,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.21575677,12983 -252992,O=C(O)C1CCCCC1C(=O)NCc1cn2ccccc2n1,0,0.10912858,20425 -252997,CC1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2cccs2)cs1,0,0.30607712,8397 -253012,CCn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.20434693,13710 -253041,N#CC1=C(SCC(N)=O)NC(=O)CC1c1ccccc1Cl,0,0.22253029,12563 -253068,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)NC(=O)N1,0,0.28781715,9176 -253101,CCC(=O)NCc1nc2ccccc2n1CC,0,0.13593419,18537 -253120,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1,0,0.22923984,12148 -253135,Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1,0,0.13756466,18438 -253143,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C,0,0.84470546,222 -253150,Cc1cccc(Nc2ncnc3nc[nH]c23)c1,0,0.34330344,7121 -253158,O=C1CCCN1CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.3004139,8645 -253163,COC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1,0,0.27940705,9527 -253165,C=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1,0,0.29826614,8742 -253194,COc1ccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.25158295,10883 -253197,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,0,0.49873507,3498 -253202,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1,0,0.37023753,6353 -253213,CC(C)c1nnc(NC(=O)C2CCCCC2)s1,0,0.1075556,20550 -253230,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C,0,0.23229966,11956 -253231,Cc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.23343617,11880 -253233,COc1ccc(OC)c2sc(NC(=O)C3COc4ccccc4O3)nc12,0,0.8069538,368 -253254,CCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,0,0.26858142,10000 -253268,CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1,0,0.63728696,1588 -253274,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23446043,11825 -253290,CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.16815944,16166 -253291,Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.25975773,10488 -253293,Cc1cc(F)ccc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18051012,15305 -253297,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C,0,0.32184756,7825 -253327,Cc1ccc2cc(CCNC(=O)CC(C)C)c(=O)[nH]c2c1,0,0.098177984,21111 -253338,Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O,0,0.230065,12098 -253341,CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.4147889,5197 -253344,CC(C)CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.54118556,2832 -253345,Cn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.23040918,12075 -253348,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12,0,0.32412496,7752 -253357,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.21357362,13132 -253369,Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.23335068,11885 -253372,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc(OC)c1OC,0,0.3927113,5767 -253376,CN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.5097077,3310 -253398,Cc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1C,0,0.43891084,4677 -253429,Cn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.28326195,9359 -253431,Cc1ccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c(C)c1,0,0.4226056,5038 -253467,Cc1nnc(NC(=O)c2ccco2)s1,0,0.13257386,18739 -253473,COc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC,0,0.36587608,6483 -253490,CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12,0,0.25084177,10930 -253534,CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.5322511,2960 -253543,CCOC(=O)C1CCCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.20526175,13657 -253558,CCC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.113616966,20134 -253561,COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.12101503,19596 -253578,CCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,1,0.35055602,6909 -253582,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1,0,0.25629997,10656 -253597,Cc1ccccc1Cn1c(=O)[nH]c2ccccc21,0,0.3320195,7484 -253603,CCc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1,0,0.12604901,19225 -253606,COC(=O)CCSCC(=O)Nc1nnc(C)s1,0,0.08238805,22080 -253610,O=S(=O)(Cc1cccc(F)c1)c1c[nH]c2ccccc12,0,0.36708832,6443 -253618,Cn1c(=O)cc(N2CCCCC2)[nH]c1=O,0,0.15106033,17415 -253650,Cc1ccnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.20886038,13418 -253686,O=C(O)CSc1cccc2cccc(C(=O)O)c12,0,0.1846037,15003 -253688,CCCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.094215035,21387 -253690,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.08209493,22098 -253695,NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.1378091,18422 -253746,COc1ccc(C)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.14143799,18136 -253767,CCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.5179759,3193 -253793,CCN1CCN(CC(=O)Nc2ccccc2)C(=O)C1=O,0,0.11900336,19746 -253799,COCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2614618,10390 -253833,COc1ccccc1CNc1ncnc2nc[nH]c12,0,0.27721035,9628 -253886,Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1,0,0.7596299,613 -253930,CC(C)N(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.14835896,17593 -253937,CCCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.1645472,16422 -253938,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.11379914,20116 -253945,CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SC(C)C2,0,0.27437428,9754 -254013,Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1,0,0.5662649,2447 -254015,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4)CC3)c(O)n2n1,0,0.65170926,1436 -254024,CC(C)C(=O)N=c1sc2cc(F)cc(F)c2n1C,0,0.2718325,9854 -254031,CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.25083676,10931 -254034,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1C(F)(F)F,0,0.69411767,1044 -254036,Cc1nc(-c2cccc(N)c2)cs1,0,0.21184342,13244 -254037,CN(C)CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.50123686,3455 -254049,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.14123403,18153 -254094,CCn1c(C(C)NC(=O)c2cccc(C)c2)nc2ccccc21,0,0.36590716,6482 -254105,CCN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.5004897,3467 -254112,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.10911032,20430 -254122,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.20877667,13422 -254167,CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1)C(=O)OC,0,0.08557807,21882 -254181,Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18280022,15142 -254193,Nc1ccccc1C(=O)c1ccccc1,0,0.27678257,9646 -254202,CC(=O)C1C(c2ccc(Cl)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.1482351,17607 -254205,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1,0,0.10148448,20907 -254210,O=C(CN1C(=O)CCC1=O)Nc1nc2ccc(Br)cc2s1,0,0.20961156,13381 -254224,Cc1cc(=O)oc2c(N)c(O)ccc12,0,0.5361253,2920 -254233,COC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.098006964,21130 -254240,CCOc1ccc(N=Cc2c(O)cc(C)oc2=O)cc1,0,0.52107847,3141 -254242,CCOC(=O)N1CCN(C(c2ccc(C)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.47538233,3914 -254249,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1,0,0.21349736,13141 -254270,CSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.30352473,8502 -254281,CCOC(=O)N1CCc2c(sc(NC(C)=O)c2C(N)=O)C1,0,0.24333887,11324 -254306,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1c(C)cc2ccccc21,0,0.57613945,2297 -254319,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1C,0,0.47703472,3882 -254328,CCOCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19486521,14336 -254345,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCOCC1,0,0.062319014,22926 -254354,COc1cccc(-c2nnc(NC(=O)C3CCCCC3)o2)c1,0,0.18104452,15272 -254362,CCCCN(c1ccccc1)c1ncnc2nc[nH]c12,0,0.2884221,9153 -254376,CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1520917,17336 -254377,COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nccs1,0,0.14138487,18141 -254382,COc1ccc(C(=O)NCc2cn3cccc(C)c3n2)cc1OC,0,0.19159086,14583 -254402,CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.24955459,11007 -254429,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.52085555,3145 -254434,COCCn1c(SCC(N)=O)nc2c(c1=O)SC(C)C2,0,0.16678812,16265 -254441,COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)cc1,0,0.59388864,2085 -254452,CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1,0,0.40877572,5332 -254453,Cc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.2847129,9307 -254457,Cn1c(NC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O,0,0.11249841,20212 -254461,Cc1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.24152212,11415 -254466,O=S(=O)(NCCc1cn2ccccc2n1)c1ccc(F)c(C(F)(F)F)c1,0,0.26079023,10436 -254488,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.16242675,16575 -254500,Cc1ccnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.0887107,21710 -254510,Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1,0,0.35113963,6891 -254516,COc1cccc(C2CC(=O)NC(SC)=C2C#N)c1,0,0.3618937,6584 -254531,COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1,0,0.55506366,2620 -254540,CCCCCn1c(SCCOCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.20265976,13808 -254543,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.22861433,12186 -254553,Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1,0,0.3227697,7802 -254583,Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccccc2)n(C)c1=O,0,0.21814089,12841 -254600,Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C,0,0.402211,5502 -254613,CCOC(OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.32034954,7878 -254624,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.18110204,15269 -254626,CC(NC(=O)c1ccccc1O)c1ccccc1,0,0.22682944,12293 -254629,COc1ccccc1NC(=O)c1cccs1,0,0.21385488,13112 -254641,CC(=O)N(CCP(=O)(c1ccccc1)c1ccccc1)Cc1ccco1,0,0.34471154,7074 -254648,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCC2)c1,0,0.16107024,16667 -254652,Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O,0,0.44689056,4497 -254723,CC(C)CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1,0,0.114771895,20034 -254727,NC(=O)CNC1CC(=O)N(CCc2ccccc2)C1=O,0,0.078751974,22257 -254730,COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC,1,0.27811226,9587 -254736,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.47432756,3937 -254802,NC(=O)CSP(=O)(c1ccccc1)c1ccccc1,0,0.16043787,16715 -254803,COC(=O)COC(=O)CC(CC(N)=O)c1ccccc1,0,0.058853325,23030 -254815,COc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1,1,0.63551927,1610 -254832,CCc1cc(C=C(Cl)Cl)oc(=O)c1C,0,0.4790467,3850 -254869,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.16064568,16696 -254893,COc1ccc(O)c(C=Nc2cc(C)on2)c1,0,0.3559238,6766 -254930,COc1ccc(CNC(=O)CSc2nnnn2-c2ccccc2)cc1,0,0.18235187,15174 -254953,Cc1c(OCc2ccc(C(=O)O)o2)ccc2c3c(c(=O)oc12)CCC3,0,0.30398357,8483 -254954,O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccccc2)CC1,0,0.28298864,9367 -254956,CCCCCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,0,0.19877273,14076 -254958,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13160285,18805 -254986,CCN(CC)C(=O)C1CCCN(C/C(C)=C/c2ccccc2)C1,0,0.27394095,9775 -255007,Cc1cc2ccccc2cc1CN1CCOCC1,0,0.23973972,11522 -255017,CCn1c2ccccc2c2nc3ccccc3nc21,1,0.83010036,272 -255024,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.6356951,1608 -255032,O=S(=O)(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccccc1,0,0.4857847,3730 -255038,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC)c1,0,0.1774155,15519 -255043,CCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1,0,0.085179456,21904 -255077,Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)c(=O)n1,0,0.5285042,3016 -255101,O=C(CSc1ncccn1)NCc1ccccc1,0,0.1491763,17533 -255120,CCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.14267398,18034 -255135,CSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O,0,0.18769217,14818 -255136,CCN(CC)S(=O)(=O)c1cc(Br)ccc1OC,0,0.21993035,12722 -255143,CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1,0,0.16128443,16654 -255160,COc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1,0,0.17577332,15643 -255165,O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1cccc(F)c1,0,0.33128285,7515 -255178,COc1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.31833956,7949 -255222,COC(=O)COc1ccc2occ(C(C)=O)c2c1,1,0.157543,16934 -255228,CCOC(=O)C(C)c1nn(C)c(=O)c2ccccc12,0,0.17891897,15414 -255241,O=C(NCC1CCCO1)NC12CC3CC(CC(C3)C1)C2,0,0.21335694,13149 -255243,COc1ccc(Cc2noc(-c3ccc(C)cc3)n2)cc1,0,0.4259598,4961 -255249,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C,0,0.42339003,5014 -255254,COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1,0,0.408902,5324 -255292,CCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.20153621,13887 -255308,CCn1c(C)c2c(C)nnc(C)c2c1C,0,0.25091544,10925 -255310,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1,0,0.363605,6540 -255328,Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1,0,0.45112613,4391 -255347,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1,0,0.7919196,440 -255350,COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12613845,19216 -255353,CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.543722,2781 -255362,CCOc1ccc(N(CC(=O)Nc2ccccc2)S(C)(=O)=O)cc1,0,0.14831837,17595 -255372,Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.16187769,16612 -255382,Clc1cc(Br)ccc1OCCOCCN1CCOCC1,0,0.22716133,12273 -255399,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1Cl,0,0.19988775,13985 -255409,CCN(CC)C(=O)C(C)OC(=O)c1ccc(O)cc1,0,0.17871694,15428 -255421,Cc1cccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1C,0,0.11979663,19692 -255440,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.077821106,22305 -255443,COCc1cc(C)nc(N2CCN(c3ccccc3)CC2)c1C#N,0,0.2850895,9292 -255445,N#CCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.27800936,9590 -255451,C=CCSc1nc(N)c2c(C)c(C)sc2n1,0,0.61174136,1857 -255467,CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.4718409,3980 -255470,COc1ccccc1OCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.08978205,21643 -255490,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15353708,17232 -255524,CCN(CC)C(=O)Nc1cnc2ccccc2c1,0,0.1861245,14926 -255578,CCOC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.2861522,9241 -255581,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)NCCc1ccccc1,0,0.30795842,8331 -255600,CCOC(=O)CC(=O)Nc1nc2ccccc2s1,0,0.19735888,14178 -255608,CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.42466387,4990 -255626,COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)o1,0,0.4229483,5023 -255639,COc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.25946337,10511 -255644,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.09716464,21189 -255649,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1,0,0.35314363,6850 -255654,Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1,0,0.33300498,7450 -255667,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,0,0.44962236,4438 -255670,O=C(O)c1cccc(Nc2ncnc3ccccc23)c1,0,0.21699071,12915 -255673,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1,0,0.31074938,8240 -255680,O=C(O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14844878,17588 -255701,COc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.14150292,18132 -255708,O=C1c2ccccc2-c2c1cccc2C(=O)N(CCO)CCO,0,0.26529515,10180 -255711,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=N,0,0.21353096,13136 -255712,CCOC(=O)c1nc2ccccc2s1,0,0.30494764,8444 -255715,COC(=O)C1C(O)=C(C(C)=N)C(=O)CC1(C)C,0,0.14007215,18242 -255717,CCCC(=NCC(=O)O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.10912467,20426 -255739,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1,0,0.17989552,15354 -255742,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,0,0.30092582,8625 -255746,CCCCOc1ccc(C(=O)NCCCC(=O)N2CCCCC2)cc1,0,0.10875175,20455 -255767,Cc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C,0,0.38697556,5919 -255776,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCCO1,0,0.06524939,22823 -255787,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)n1,0,0.298321,8739 -255805,CC1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.512761,3269 -255806,CCSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.3563008,6757 -255825,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1,0,0.19240865,14508 -255833,Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1,0,0.48356622,3761 -255844,CCOC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,0,0.22679338,12296 -255856,CC1CC(C)CN(CCC(=O)Nc2cccc(Cl)c2)C1,0,0.2423418,11372 -255864,Cc1onc(-c2ccccc2)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.17919473,15397 -255871,CC(C)OC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F,1,0.28588519,9251 -255885,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.21530424,13025 -255898,COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)C12C(=O)Nc1ccccc12,0,0.17555292,15655 -255909,CC(=O)c1cc(C)ccc1OC(=O)c1ccco1,0,0.24343324,11317 -255910,O=C(O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.08994085,21639 -255914,Cc1c(C(=O)N2CCC(C(N)=O)CC2)sc(N)c1C#N,0,0.058419015,23040 -255939,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F,0,0.17758888,15506 -255941,O=C(CSc1ccccn1)Nc1ccccc1F,0,0.17121793,15942 -255956,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0,0.11757983,19845 -255962,O=C(NCC1CCCO1)c1cccs1,0,0.17708719,15542 -255970,O=S(=O)(c1cc(Cl)ccc1Br)N1CCOCC1,0,0.22305678,12530 -255978,Cn1cnnc1SCCC(=O)Nc1ccccc1,0,0.12162881,19550 -255979,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1,0,0.2659308,10147 -255980,CCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.28621972,9239 -256005,CCOC(=O)c1nc2nc(C)cc(=O)n2[nH]1,0,0.12261119,19481 -256018,COC(=O)CCC(=O)Nc1ccc(Br)cc1,0,0.16030462,16722 -256022,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1,0,0.16085419,16683 -256026,COc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.13547502,18574 -256029,C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.22868797,12180 -256055,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.117071584,19875 -256061,C(=N/n1cnnc1)\c1ccc2c(c1)OCO2,0,0.090554014,21603 -256068,CN(C)CCCCCNCCCNC(=O)/C=N\O,0,0.17020282,16020 -256076,CCN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.0838595,21987 -256091,CCCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.15301739,17268 -256102,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1F,0,0.13110831,18839 -256103,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.3386685,7255 -256105,CCCCCC1NC(=O)NC1CCCCCC(=O)O,0,0.07999766,22205 -256132,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nc(OC)n1,0,0.3195966,7902 -256160,COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.27329344,9807 -256167,O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.6488704,1469 -256185,COc1ccccc1OCCOc1ccccc1/C=N/n1cnnc1,0,0.29096627,9064 -256191,CC1(C)CC(=O)C(C=NCCO)=C(O)C1,0,0.11470429,20037 -256206,CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1,0,0.24032022,11493 -256214,Cc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1,0,0.20806235,13468 -256228,O=C(O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.28552228,9271 -256234,C=CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.6034462,1958 -256303,CC(C)n1c(C(O)c2ccccc2)nc2ccccc21,0,0.41088676,5286 -256308,Cc1c(Br)cc(-c2nnco2)cc1Br,0,0.29849163,8730 -256309,COC(C)(C)c1cc(C(C)(C)C)nc(N)n1,0,0.3515108,6877 -256321,Cc1cc(OCC(=O)OC(C)C)c2c3c(c(=O)oc2c1)CCCC3,0,0.27304253,9816 -256322,O=C1C(C=NCc2cccnc2)=C(O)c2ccccc21,0,0.6317819,1656 -256333,COc1cccc(OCC(=O)N2CCN(C)CC2)c1,0,0.09393805,21410 -256338,CC(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.1313849,18817 -256344,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Br)o1,0,0.51194096,3283 -256352,Cc1cccc(CN(C)CCc2ccccn2)c1,0,0.21171887,13250 -256389,COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.37261054,6291 -256391,CC(=O)OC(C#CCN1CCOCC1)c1ccccc1,0,0.1448899,17864 -256399,C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21,1,0.89205766,81 -256409,Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12,0,0.27982706,9511 -256434,O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.24154991,11412 -256458,COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.15822728,16874 -256462,COc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC,0,0.23919973,11549 -256480,O=C(O)COc1ccccc1O,0,0.14905787,17541 -256519,COC(=O)C(C(=O)OC)C(C(C)C)C(C(=O)OC)C(=O)OC,0,0.14093938,18174 -256536,CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.14137833,18142 -256546,O=C(Cc1ccc(Br)cc1)c1ccc(O)cc1O,0,0.5263639,3053 -256548,CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3,0,0.7473577,697 -256556,O=C(c1cc(Cl)ccc1Cl)N1CCOCC1,0,0.092042744,21508 -256591,C=CCSC1=N/C(=C\c2ccsc2)C(=O)S1,0,0.54718715,2738 -256595,CCCCNCCOCCOc1ccc(F)cc1,0,0.246044,11177 -256597,O=C(O)c1ncc(-c2ccccc2)cn1,0,0.089436464,21664 -256605,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1,0,0.17753617,15509 -256609,COC(=O)c1ccc(CSc2ncn[nH]2)o1,0,0.16696261,16251 -256618,CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,0,0.2664263,10117 -256633,COc1ccccc1N1CCN(C(=O)N2CCOCC2)CC1,0,0.09466505,21359 -256636,CCCCN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.16648863,16282 -256640,COc1ccc2[nH]c(C)c(CN3CCC(C)CC3)c(=O)c2c1,0,0.2712313,9881 -256656,Nn1c(Nc2ccccc2)nc2ccccc21,0,0.33262902,7462 -256665,CCOc1cccc(OCCCCn2ccnc2)c1,0,0.277741,9599 -256674,COC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4,0,0.2424909,11362 -256678,COc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,0,0.2678768,10048 -256683,COCCCNC(=O)c1ccc(C(=O)NCCCOC)cc1,0,0.14307469,18004 -256684,CC(C)(C)P(=O)(CO)c1ccccc1,0,0.20318799,13768 -256686,COc1cc(OC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.30282843,8541 -256697,CCOc1ccc(OCCCCN(C)C)cc1,0,0.2594173,10513 -256706,CCCCOc1ccccc1NC(=O)CC1SC(=NCC)N(CC)C1=O,0,0.13179709,18792 -256712,CC1(C)CC(=O)C(C#N)=C(NCCCO)C1,0,0.20676908,13560 -256718,O=C(CSCc1cccc(Br)c1)N1CCOCC1,0,0.08943874,21663 -256736,O=C(NCc1cccnc1)c1cccc(F)c1,0,0.11131286,20300 -256749,C/C(=C1/SC(=S)N(CCC(=O)O)C1=O)c1ccc(O)cc1,0,0.27857417,9563 -256775,O=C(Nc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.16515613,16376 -256780,Clc1cccc(CN2CCCCC2c2cccnc2)c1,0,0.24519178,11230 -256787,CCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12,0,0.58926815,2152 -256807,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1,0,0.27118692,9883 -256816,C=CCSc1nc(C)c(CC(=O)OCC(C)C)c(=O)[nH]1,0,0.21176076,13248 -256826,Cc1nnc(C)n1/N=C/c1cc(Br)ccc1O,0,0.45373622,4330 -256836,Cn1c2ccccc2c2ccc(CC(=O)O)cc21,0,0.29739517,8766 -256841,CC(=O)Nc1cc(N2C(=O)CCC2=O)ccc1Cl,0,0.14529406,17839 -256865,CCOc1ccc(N(CC(=O)NCCCOC)S(C)(=O)=O)cc1,0,0.081946135,22111 -256931,O=C1C(C=NCCN2CCOCC2)=C(O)c2ccccc21,0,0.5039195,3403 -256974,COc1ccc(C2N=C(c3ccccc3)C(C)(C)N2O)cc1OC,0,0.45677534,4271 -256988,C#CCOC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.1855734,14951 -257002,O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCOCC1,0,0.3349338,7380 -257020,CC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1,0,0.31730878,7988 -257023,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3N2)cc1OC,0,0.118496954,19782 -257025,O=C(c1ccco1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.27892825,9546 -257046,O=C(COc1ccc(Br)cc1)N1CCCCCC1,0,0.11873136,19763 -257048,O=C(O)CCCNC(=O)c1cncc(Br)c1,0,0.10264483,20833 -257057,CCN(CC)C(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.25595683,10672 -257085,CC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,1,0.2208249,12666 -257091,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.1458642,17799 -257092,CCCCC(CC)CNC(=O)c1ccc2c(c1)OCO2,0,0.1024736,20844 -257093,CCCCOCCCNC(=O)C1CCCCC1,1,0.1333821,18697 -257099,Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1,0,0.27316204,9811 -257104,CC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21,0,0.5588996,2563 -257109,O=C(CCCOc1ccccc1)n1nnc2ccccc21,0,0.13304065,18712 -257114,CNc1oc(-c2ccccc2)nc1C#N,0,0.3123629,8164 -257116,OCCNCCCCOc1ccccc1F,0,0.21663934,12940 -257124,CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC,0,0.4954737,3561 -257126,CCN1C(=O)NC(c2cccnc2)C(C(=O)OC)=C1C,0,0.06980044,22652 -257131,CCCCOC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1779465,15482 -257153,CCn1cc(Br)c(C(=O)Nc2ccc(F)c(Cl)c2)n1,0,0.38629928,5925 -257195,CCCCNC(=O)CSc1nccn1Cc1ccccc1,0,0.095710315,21292 -257245,CCOC(=O)c1c(N)sc(C(=O)N2CCCC(C(N)=O)C2)c1C,0,0.11871418,19764 -257256,Cc1ccccc1OCCCCCn1ccnc1,0,0.33677715,7304 -257261,CCCCOCCCNC(=O)Cc1ccccc1OC,0,0.12811883,19067 -257270,O=S(=O)(c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1,0,0.26914972,9971 -257276,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)cc2OC)C(C#N)=C(N)O1,0,0.52539384,3066 -257387,CCN(CC)C(=O)C(C)N(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.26776877,10054 -257410,CC(C)COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.30155173,8597 -257420,C#CCOC(=O)CCCC(=O)Nc1ccccc1OC,0,0.109982304,20379 -257430,COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.124085754,19362 -257438,COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1,0,0.43045035,4856 -257464,O=S(=O)(Nc1ccccn1)c1ccc(Cl)cc1,0,0.32672745,7655 -257491,COc1ccc(NC(=O)CCN2CCC(C)CC2)cc1,0,0.3141325,8102 -257509,CCN(CC)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.15313162,17257 -257531,CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.11673579,19907 -257564,O=C(NCc1ccco1)Nc1ccc(Br)cc1,0,0.26866665,9993 -257574,CCCCC(CC)CNC(=O)c1cccs1,0,0.19429195,14380 -257582,CC1(C)CC(=O)C(C=NCC2CCNCC2)=C(O)C1,0,0.17224608,15885 -257583,CC(=O)Nc1c(Cl)n(C(C)=O)c2ccccc12,0,0.2834691,9348 -257636,Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl,0,0.25911537,10530 -257639,Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C)c3)CC2)c1,1,0.1359323,18538 -257640,CCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O,0,0.19153981,14590 -257685,Cc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O,0,0.3426745,7135 -257706,COc1cc(N=Cc2c(O)[nH]c3ccccc23)cc(OC)c1OC,0,0.75026727,681 -257733,Cc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1,0,0.12196329,19529 -257736,N#CCC(=O)NCCCOC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23869143,11583 -257767,CCCNc1cc(=O)n(C)c(=O)n1C,0,0.18173206,15213 -257781,Cn1c(/C=N/n2cnnc2)nc2ccccc21,0,0.15068911,17440 -257785,CC(=O)Nc1nc(=S)n(-c2ccccc2)[nH]1,0,0.17982121,15360 -257787,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCOCC2)c1O,0,0.459799,4213 -257796,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC,0,0.22168937,12619 -257802,C=CCNC(=O)c1ccc2nccnc2c1,0,0.08280485,22046 -257815,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.08668183,21817 -257825,N=C1C=CC=C2C1=NC1(CCCCC1)N2O,0,0.28254274,9389 -257836,Cn1c(O)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.2527973,10825 -257852,CC1CCCC(C)N1C(=O)Nc1cccc(Cl)c1,0,0.20683147,13557 -257855,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1,0,0.73105806,779 -257861,O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16363668,16492 -257878,COc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC,0,0.5909663,2131 -257884,CCOc1cccc(C(=O)N2CCCCC2c2cccnc2)c1,0,0.14619003,17775 -257897,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.15597554,17061 -257903,CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1,0,0.26683578,10096 -257918,Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12,0,0.20377375,13735 -257932,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1,0,0.12299019,19444 -257937,COc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1,0,0.54759264,2731 -257949,CCOc1ccc(OCC)c(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.10190003,20886 -257953,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.15903747,16806 -257962,C=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)c(CC)c1=O,0,0.40701756,5379 -258010,COc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1OC,0,0.06521842,22824 -258013,Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl,0,0.29853955,8726 -258022,O=C(CSc1ncccn1)NCCc1ccccc1,0,0.12419969,19354 -258043,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCn1ccnc1,0,0.32579932,7686 -258051,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.11368998,20125 -258057,CCCc1noc2c1/C(=N\O)CC(CC(C)SCC)C2,0,0.20035245,13957 -258059,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.36899745,6386 -258063,Cc1c(N2C(=O)CSC23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.1535169,17236 -258067,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.25309062,10810 -258070,CCCCOC(=O)Nc1cccc(C(C)=O)c1,0,0.19397227,14399 -258131,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1,0,0.6900304,1082 -258134,CC(C)=CCC(C)(C)C1OCCN1C(=O)c1ccccc1,0,0.15362951,17225 -258144,O=C(c1cccc(F)c1)N1CCc2ccccc21,1,0.3159379,8037 -258151,CCC(C(=O)Nc1nccs1)c1ccccc1,0,0.21111447,13288 -258172,COc1cc(CN2CCN(CCOCCO)CC2)cc(OC)c1OC,0,0.24725056,11122 -258180,CNC(=O)NC1CCCc2ccccc21,0,0.2069874,13537 -258184,COc1ccc(CCNC(=O)c2ccncc2)cc1OC,0,0.12628213,19204 -258185,CC(=O)Nn1c(C)nnc1-n1nc(C)cc1C,0,0.12096194,19602 -258220,CCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.2881847,9161 -258233,CSc1nc(C)cc(SCCO)n1,0,0.19498901,14326 -258238,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1,0,0.43025,4859 -258264,Cc1ccccc1-n1c(O)c(C=Nc2ccc(N(C)C)cc2)c(=O)[nH]c1=O,0,0.334199,7401 -258300,CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1,0,0.087251276,21777 -258303,CS(=O)(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.25212216,10854 -258317,CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc42)CCC31,0,0.35097164,6894 -258329,CC(=O)Nc1ccccc1NC(=O)C(F)(F)F,0,0.18394823,15048 -258341,C=CCOc1ccc(/C=C/C(C)=N\O)cc1,0,0.46859637,4040 -258360,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1,0,0.30436522,8466 -258370,CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C,1,0.6117099,1858 -258375,COc1cc(CNC2CCCC2)cc(OC)c1,0,0.2348225,11806 -258377,CC(=Nc1ccccc1)Nc1ccccc1,0,0.3345207,7396 -258378,Cc1occc1C(=O)NCc1ccc2c(c1)OCO2,0,0.14446425,17890 -258384,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1,0,0.31426203,8098 -258386,O=C(O)CCNc1cc2ccccc2cc1C(=O)O,0,0.112227,20232 -258396,CCN(CC)C(=O)C1CCCN(Cc2ccccc2F)C1,0,0.16328625,16514 -258398,Cc1cccc(NS(=O)(=O)c2ccccc2)n1,0,0.28827152,9156 -258435,COc1ccc(OC)c(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1,0,0.5477551,2727 -258452,CCCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccccc1OC,0,0.28090268,9457 -258464,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OC(C)C)cc1,0,0.097183615,21186 -258476,COc1cccc2c(=O)c(C/C=C(/C)Cl)c(C)[nH]c12,0,0.5509561,2668 -258484,O=C(COc1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.09503522,21333 -258522,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.14982195,17497 -258523,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccs1,0,0.19885439,14069 -258542,CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12312502,19432 -258553,CCCc1ccc(-c2ccc(F)c(N)c2)nc1,0,0.5006408,3464 -258554,Cn1c(NC(=O)c2ccco2)cc(=O)n(C)c1=O,0,0.18412381,15034 -258561,CCCC(N)CCCCCC(=O)O,0,0.13866358,18359 -258601,COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1,0,0.46528137,4115 -258614,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)c1,0,0.25938058,10516 -258627,COc1ccc(CC(=O)c2cc(OC)c(OC)cc2CC(=O)O)cc1OC,0,0.28272712,9381 -258641,CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.16604744,16305 -258644,COc1cc(CC(=O)O)c(C(C)=O)cc1OC,0,0.14266665,18036 -258651,CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1,0,0.357707,6715 -258653,CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12,0,0.21304518,13165 -258678,COC(=O)C1=C(O)CSC1=Nc1cccc(C(F)(F)F)c1,0,0.4882448,3690 -258685,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2cc(C)on2)n1,0,0.37389132,6261 -258687,CC(C)C(CO)NC(=O)CC(=O)NC(CO)C(C)C,0,0.10251052,20841 -258702,CCCOc1cccc(NC(=O)c2cc(C)oc2C)c1,0,0.34335437,7118 -258707,CCC(CC)C(=O)Nc1ccccc1NC(C)=O,0,0.10817964,20500 -258746,CCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.5192988,3169 -258747,CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1,0,0.18265289,15148 -258778,O=C(O)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.18627252,14916 -258790,CC12CNCC(C)(CNC1)C2O,0,0.21540225,13014 -258792,CC(=O)N(CC(=O)O)c1ccccc1C(=O)O,0,0.037608843,23386 -258816,CCCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.5091437,3320 -258826,Cc1cccc(NC(=O)c2ccccc2O)c1C,0,0.361143,6603 -258849,CCOc1ccc(N(CC(=O)NCC(C)C)S(C)(=O)=O)cc1,0,0.10721285,20572 -258870,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12,1,0.55953,2547 -258911,CCOC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,0,0.22379398,12491 -258914,CN(CP(=O)(O)C(O)c1ccccc1)S(C)(=O)=O,0,0.17081067,15975 -258926,CCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.20513956,13663 -258930,CCC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1,0,0.5619163,2513 -258931,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)cc(Cl)c1,0,0.09531305,21313 -258950,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1697466,16056 -258958,CCC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.09646908,21230 -258970,CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O,0,0.19520289,14313 -258999,COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1,0,0.17694049,15552 -259013,CCOc1ccc(Br)cc1/C=N/O,0,0.31953785,7905 -259026,CCCCNC(NCCCC)=C(S(=O)(=O)CC)S(=O)(=O)CC,0,0.26520765,10186 -259032,CCc1c(C)nc2[nH]nc(-c3ccccc3)n2c1=O,0,0.35834345,6691 -259046,OC(CNCCc1ccccc1)c1ccccc1,0,0.27135307,9873 -259056,O=C(CCc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.41802368,5129 -259097,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,0,0.4389917,4669 -259099,CCOC(=O)c1ccc2[nH]c(C)cc(=O)c2c1,0,0.25586122,10677 -259103,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Cl)c1Cl,0,0.097919576,21142 -259107,CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.25820914,10573 -259128,O=C(CC1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1,0,0.25139028,10897 -259133,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1,0,0.18858579,14765 -259144,CC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1,0,0.14199434,18094 -259145,CCOc1ccc(N2Cc3ccccc3C2)cc1,0,0.48035768,3823 -259148,COc1ccc(Cn2c(C)ccc2C)cc1,0,0.38089204,6065 -259170,CCOc1ccc(C(=O)COC(C)=O)cc1,0,0.19933188,14032 -259190,COC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.12429914,19343 -259191,CN(C)C(=O)NC1CCCCCCCCCCC1,0,0.14144394,18135 -259234,Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.45048493,4412 -259241,COc1ccc(OC)c(C(C)NC(=O)c2ccco2)c1,0,0.23127168,12026 -259255,CCOc1cccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)c1,0,0.2133509,13150 -259263,N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCCC2,1,0.7061919,951 -259283,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1,0,0.12434616,19341 -259286,CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)c1,0,0.20761299,13494 -259287,CCc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.24694084,11133 -259295,COC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1,0,0.2510441,10917 -259307,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2,0,0.22191446,12600 -259314,COc1ccccc1N(CC(N)=O)S(=O)(=O)c1ccc(C)cc1,0,0.16442841,16435 -259346,CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.47640198,3895 -259371,CC1(C)N(O)CC(c2cccs2)=[N+]1[O-],0,0.25334808,10795 -259372,CCCCOc1ccccc1C1C(C(=O)OC)=C(C)N(C)C(C)=C1C(=O)OC,0,0.4379397,4694 -259386,CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.39341173,5748 -259412,CCN(CC)CC#CC(C)OCOCC#CCOC,0,0.20456411,13698 -259445,CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.40821534,5350 -259493,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1,0,0.22030653,12702 -259516,CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.69602746,1025 -259523,N#Cc1ccccc1NC1=CC(=O)CCC1,0,0.31796667,7962 -259573,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1,0,0.5578407,2579 -259574,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.34399,7093 -259578,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1,0,0.46801963,4062 -259607,CC(C)(C)c1ccccc1OCCN1CCCC1,0,0.29940233,8688 -259617,CC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.30732265,8356 -259621,CCc1nc2sc(C)c(C)c2c(=O)n1CCO,0,0.40105668,5531 -259631,CCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F,0,0.24418539,11277 -259654,O=P(CCNCc1ccco1)(c1ccccc1)c1ccccc1,0,0.38167354,6045 -259664,COc1ccc(OC)c(N(CC(=O)NCc2ccccn2)S(C)(=O)=O)c1,0,0.06882618,22691 -259688,CCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N,0,0.26567942,10158 -259698,CCOC(=O)C(Sc1ncn[nH]1)c1ccccc1,0,0.2324866,11941 -259700,COc1ccc(N2CCN(C(=O)C34CCC(C)(C(=O)C3)C4(C)C)CC2)cc1,0,0.25203004,10861 -259721,CC(=O)NC(O)C(=O)c1ccccc1,0,0.16985828,16049 -259732,N#C/C(=C(/O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1,0,0.44722512,4489 -259735,COc1ccc(OC)c(N=CC2=C(O)CC(C)(C)CC2=O)c1,0,0.3223621,7812 -259739,COc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1,0,0.16908036,16101 -259741,CCOC(=O)c1[nH]c(C)c(/C(C)=N\O)c1C,0,0.31920582,7920 -259769,Cc1ccc(CC(CC(=O)O)C(=O)NC2CCCCC2)cc1,0,0.082700506,22062 -259781,Cc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1,0,0.3334685,7429 -259812,Cc1ccc(-n2nnc3ccccc3c2=O)cc1C,0,0.24315469,11331 -259815,CCc1nccn1S(=O)(=O)c1ccc2ccccc2c1,0,0.37971398,6103 -259840,O=C1c2ccccc2NC(c2ccco2)N1O,0,0.3108095,8239 -259853,CCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1CC,0,0.2129885,13173 -259865,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1,0,0.29885036,8710 -259880,Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C,0,0.17457515,15726 -259883,OC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.3230401,7788 -259914,O=C(CSc1ccccc1)NCc1cccnc1,0,0.17078036,15977 -259933,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Cl)c(Cl)c1,0,0.08855147,21719 -259977,COc1ncnc2sc3c(c12)CCCC3,0,0.35954407,6655 -259982,CC1Cc2ccccc2C(=O)N1,0,0.23144516,12013 -259994,COc1cc(C)c(N(C(C)=O)c2ccccc2)c(C)c1,0,0.40990707,5308 -260010,CSc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1,0,0.75681776,634 -260029,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.58741987,2182 -260031,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2,0,0.2374482,11661 -260039,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1c(C)noc1C)C2,0,0.18532234,14964 -260058,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1,1,0.17592835,15634 -260067,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.4489293,4453 -260071,COC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,0,0.6395675,1561 -260072,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,0,0.8503683,203 -260076,CCn1cnc2cc(NC(=O)COc3ccc(C)cc3)ccc21,0,0.24957208,11003 -260083,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.26028788,10462 -260098,COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1OC,0,0.6374171,1584 -260143,CC(=O)c1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.34796748,6992 -260154,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.3229184,7797 -260156,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.15282175,17281 -260187,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.2258183,12353 -260189,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.22183293,12609 -260198,CCOc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC,0,0.40045246,5549 -260202,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C,0,0.21846795,12821 -260220,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1,0,0.7408444,736 -260223,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCCC4)c2C3=O)cc1OC,0,0.74394214,719 -260257,C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(C)c(C)c2c1=O,0,0.69544464,1029 -260285,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Cl)cc3C(=O)N12,0,0.86673063,137 -260286,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(F)cc3C(=O)N12,1,0.86535054,140 -260290,c1ccc(Cn2cc(-c3ccccc3)cn2)cc1,0,0.308926,8304 -260313,CC(C)(C)OC(=O)Nc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.16784629,16187 -260314,CC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C,0,0.49723488,3531 -260315,CC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C,0,0.49723488,3532 -260327,CC(=O)N1c2ccccc2[C@H](C)[C@H]1C,0,0.21156286,13264 -260348,CCOC(=O)C1=CC[C@]2(C)c3c(c4ccccc4n3C)C(=O)C1N2C,0,0.17358153,15809 -260353,CCOC(=O)C1=CCC2c3c(c4ccccc4n3C)C(=O)C1N2C(=O)OC(C)(C)C,0,0.27393875,9777 -260358,C#CCCc1cocc1/C=[N+](\[O-])c1ccc(C(=O)OCC)cc1,0,0.5575919,2583 -260365,COc1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.34356618,7112 -260394,COc1ccc(/[N+]([O-])=C/c2ccoc2)cc1,0,0.3956921,5693 -260395,[O-]/[N+](=C\c1ccccc1)c1ccc(Br)cc1,0,0.4976641,3520 -260399,CCC1(c2ccccc2)ON(c2c(Br)cccc2Br)C1=O,1,0.6047699,1942 -260431,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.10127082,20926 -260449,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1,0,0.25571987,10686 -260467,C[C@@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1,0,0.3441133,7090 -260468,C[C@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1,0,0.3441133,7091 -260474,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.08406519,21972 -260511,CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.17761661,15504 -260558,CCOC(=O)CNS(=O)(=O)Cc1ccccc1,0,0.18753418,14826 -260561,COC(=O)c1cc(Br)ccc1N(Cc1cc(OC)cc(OC)c1)S(C)(=O)=O,0,0.32061446,7867 -260583,COc1ccc(SCCN2CC[C@@H](C(C)(C)C)CCC2=O)cc1,1,0.27893326,9545 -260599,O=C1CCC[C@@H]2Cc3nc4ccc(O)cc4cc3[C@@H]3CCN1[C@H]23,0,0.42618653,4955 -260600,O=C1CCC[C@@H]2Cc3nc4ccc(Cl)cc4cc3[C@@H]3CCN1[C@H]23,0,0.43627125,4726 -260604,CC[C@H]1c2[nH]c3ccc(C(C)C)cc3c2[C@@H]2CCN3C(=O)CCC[C@H]1[C@H]23,0,0.5040784,3396 -260640,CCOC(=O)N1CCC(NCCNC(=O)c2ccc(F)c(F)c2)CC1,0,0.04359997,23337 -260667,CCCCCCCCCC(=O)OCC(O)CO,0,0.1463222,17756 -260676,O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-],0,0.24138023,11424 -260683,NCCCS(=O)(=O)O,0,0.17648825,15590 -260689,NCCNCCNCCN,0,0.17104127,15959 -260693,CCOCCCNCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.20900226,13413 -260713,CC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1,0,0.176174,15615 -260716,CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.66292155,1324 -260743,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,0,0.25840852,10569 -260772,Cc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.4536664,4333 -260787,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.1320446,18776 -260791,COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)c1,0,0.17137206,15935 -260794,COCc1cc(=O)n2c([nH]c3ccccc32)c1C#N,0,0.4164411,5164 -260803,COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1,0,0.1272191,19132 -260810,C=CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.27150613,9865 -260836,C=CCN1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCC1,0,0.26254058,10329 -260837,COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1,0,0.33183926,7489 -260839,CCc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.12933668,18973 -260847,COC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.22854187,12193 -260850,CC(=O)N1CCN(c2ccc(NCc3ccc(C)cc3)cc2)CC1,0,0.25870517,10547 -260864,COCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.27251107,9830 -260866,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(F)c(F)c1,0,0.2575746,10613 -260890,Oc1ccccc1-c1cc(-c2cccc(F)c2)n[nH]1,0,0.70274556,977 -260912,c1ccc2c(c1)CCCN2Cc1nnnn1C1CCCC1,0,0.14074412,18194 -260958,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.24909705,11030 -260979,O=C(CSC1=NCCS1)Nc1ccccc1F,0,0.18526542,14968 -260985,Cc1ccccc1NC(=O)C(C#N)Cc1cccnc1,0,0.14273071,18028 -261014,CCCC(=O)Nc1cc(OC)c(NC(=O)NC2CCCCC2)cc1OC,0,0.18927373,14708 -261048,N#Cc1ccc(N2CCNCC2)c(F)c1,0,0.14564817,17815 -261051,CCC(=O)Nc1cc(C)c(NC(=O)c2ccccc2OC)cn1,0,0.20717028,13524 -261092,CCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.5365367,2912 -261117,O=C(NCc1ccco1)c1cccs1,0,0.16869837,16129 -261123,Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,1,0.7115323,914 -261124,COCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.1735605,15811 -261125,O=C(NCc1ccccc1F)C1CCCN1C(=O)NCc1ccccc1,0,0.1444772,17889 -261138,CCN(CC)S(=O)(=O)c1ccccc1/C=N\O,0,0.2686453,9996 -261173,CNC(=O)CSc1nnnn1-c1ccc(C)cc1C,0,0.13709907,18471 -261178,COCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C,0,0.12838253,19045 -261183,CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O,0,0.6197113,1781 -261203,COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c2c1,0,0.15367366,17224 -261207,COCc1c(CN)cnc(C)c1N,0,0.26192388,10360 -261218,COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1,0,0.21329787,13153 -261225,CCOc1ccc(C(=O)Nc2nncs2)cc1OCC,0,0.11712182,19872 -261233,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)n1,0,0.45677185,4272 -261246,Cc1ccc(C(C)n2cc(C(=O)NCc3ccncc3)nn2)cc1,0,0.12988846,18934 -261253,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,0,0.26306543,10299 -261285,Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N,0,0.7234576,845 -261301,Cc1nnc(NS(C)(=O)=O)s1,0,0.12996182,18922 -261318,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.08665659,21821 -261380,CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)c1,0,0.4479638,4476 -261382,CCc1nnc(SCc2ccc(C(=O)OC)o2)n1N,0,0.1473178,17684 -261387,COC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.10660003,20606 -261392,CC(=O)c1ccc(NC2CC(O)C(O)CO2)cc1,0,0.26633465,10122 -261481,CCS(=O)(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.115390554,19995 -261482,Cc1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.2615997,10378 -261491,Cc1cc(C)n(C(=O)c2cc3sccc3[nH]2)n1,0,0.21051921,13327 -261514,O=C(O)Cn1nc2ccccc2n1,0,0.14384662,17949 -261533,CC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.25935778,10519 -261564,COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc(OC)c1OC,0,0.51412404,3246 -261569,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccccc1,0,0.23090366,12047 -261590,Cc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.45390317,4327 -261599,Brc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,0,0.6790515,1184 -261607,COc1cccc(C2(O)CCN(C(=O)c3cccs3)CC2)c1,0,0.23238738,11949 -261611,Cc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.25386202,10765 -261627,O=C(NCCCCNC(=O)c1cccnc1)c1cccnc1,0,0.12940405,18966 -261660,Cc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1,0,0.30707765,8366 -261693,CCNC(=O)Nc1cc2nc(C)n(Cc3ccc(Br)cc3)c2nc1C,0,0.64203537,1540 -261697,COc1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1OC,0,0.13321102,18702 -261704,CCCC(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1,0,0.08204358,22103 -261707,CC(C)(C)C(=O)Cn1c(NCCCO)nc2ccccc21,0,0.26164228,10377 -261718,CCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1,0,0.1750532,15690 -261728,CCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1,0,0.15561658,17079 -261759,CCN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)o1,0,0.2377781,11637 -261797,COc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(Cl)cc3)noc2=O)c1,0,0.5865901,2190 -261805,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.10961143,20403 -261822,Cc1cnn(C2CCN(C)CC2)c1N,0,0.18656528,14891 -261833,O=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.2079476,13477 -261843,O=C(Cc1cccs1)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.14373739,17954 -261844,CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1,0,0.26082918,10432 -261872,C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.3315724,7501 -261880,Cc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)s1,0,0.40607452,5395 -261921,CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.18860298,14763 -261928,Cc1ccc(S(=O)(=O)Nc2nonc2C)cc1,0,0.23053114,12069 -261941,COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.14002462,18248 -261946,O=C(O)CSc1ncn[nH]1,0,0.11960428,19703 -261947,COc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.20111957,13910 -261952,Cc1ccc2c(c1)C(c1ccccc1)NCC(=O)N2,0,0.45395234,4326 -261963,CCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1,0,0.152898,17278 -261972,CCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1,0,0.24859457,11054 -261979,COc1ccc(-n2c(SCC(=O)N3CCCC(C)C3)nnc2-c2cccnc2)cc1,0,0.047220133,23290 -262004,CCCCC(=O)Nc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,0,0.24018031,11502 -262045,CCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1447805,17869 -262046,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.1418848,18098 -262055,O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1N1CCOCC1,0,0.15391093,17207 -262059,COc1ccccc1NC(=O)Cc1csc(N)n1,0,0.24009733,11504 -262061,COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC,0,0.21482003,13056 -262080,CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.102497645,20843 -262097,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.07900619,22241 -262107,CCC(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1,0,0.21171987,13249 -262114,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,0,0.93878275,21 -262120,Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C,0,0.40604237,5396 -262129,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.18342778,15090 -262138,CN(C)CC1(c2ccccc2)CCCC1,0,0.24100304,11450 -262163,CCC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.23968114,11526 -262171,Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)C(C)O2,0,0.30885196,8308 -262195,CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCO)CCO)c1,0,0.14201128,18093 -262196,CC(=O)CCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.2875371,9185 -262206,C=CCC1(O)C(=O)Nc2ccccc21,0,0.2482335,11075 -262259,CCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.13977419,18278 -262285,CCC(=O)Nc1nc2cc(OC)ccc2s1,0,0.3288196,7585 -262291,Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.12356202,19398 -262313,O=C(Cn1nnc(-c2ccccc2)n1)NCc1cccs1,0,0.1621544,16592 -262315,O=c1[nH]c(C(F)(F)F)nc2c1nnn2Cc1ccccc1F,0,0.23191157,11980 -262338,COc1ccc(OC)c(NC(=O)C2CCCCC2C(=O)O)c1,0,0.1719501,15902 -262344,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl,0,0.30320156,8515 -262382,CNC(=O)c1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.3348521,7385 -262404,Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1,0,0.26824436,10024 -262413,CCn1c(COc2ccccc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC,0,0.1552277,17106 -262416,COc1ccccc1-c1nnn(CC#N)n1,0,0.29700312,8789 -262439,COC(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1,0,0.18043838,15311 -262464,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3)n2)o1,0,0.059998594,22997 -262466,O=C(O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.14928766,17522 -262487,CC(=O)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.3696014,6370 -262494,CC(C)(C)OCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.10054126,20976 -262504,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O,0,0.24731024,11120 -262506,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2c2ccccc2)cc1,0,0.16590516,16314 -262518,CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.12646647,19190 -262536,COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)cc1,0,0.19490851,14332 -262540,Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1,0,0.17383641,15790 -262550,CCOC(=O)c1snc(-c2ccc(F)cc2)c1N,0,0.42294785,5024 -262553,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.27344772,9800 -262555,O=C(NC1=NCCS1)C1CC(=O)N(c2ccccc2)C1,0,0.13670164,18496 -262564,Nc1csnc1C(=O)O,0,0.11688419,19890 -262569,Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1,0,0.40281922,5493 -262597,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.18258755,15154 -262606,CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O,1,0.4138145,5214 -262609,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.18043582,15312 -262623,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O,0,0.389967,5829 -262633,CC1=C(C#N)C(=O)N(C)C(C)(C)C1,0,0.21181168,13246 -262642,CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC,0,0.14121771,18155 -262662,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCc2ccccc2)n(C)c1=O,0,0.20474921,13684 -262674,NC(=O)C1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1,1,0.36791632,6422 -262678,O=C(O)CCN1CCc2ccccc21,0,0.15707628,16971 -262691,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.37283286,6285 -262695,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1,0,0.43439576,4772 -262705,CCCC(=O)N1CC2(CCC)CN(C(=O)CCC)CC(CCC)(C1)C2=O,0,0.16546074,16350 -262710,O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.26792538,10044 -262721,CCOC(=O)c1ccc(NC(=O)CC2SC(=NC)N(C)C2=O)cc1,0,0.16029084,16724 -262746,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.14592464,17796 -262774,CCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16778809,16192 -262778,COC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08592573,21862 -262792,Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,0,0.2502256,10971 -262815,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.04779699,23278 -262827,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1,0,0.20053017,13937 -262839,COc1cccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)c1,0,0.7011972,990 -262855,COCCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(OC)cc1,0,0.13238887,18754 -262870,CCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.20794699,13479 -262884,Cc1cccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.33030686,7540 -262890,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.09423192,21386 -262924,N#CCCNc1ccc(OCCC#N)cc1,0,0.2133305,13151 -262950,Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.19338116,14444 -262952,CCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1,0,0.3053415,8427 -262956,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(N(C)C)n2)cc1,0,0.38785353,5896 -262958,COc1ccccc1CNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O,0,0.46829548,4049 -262959,Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.2149928,13043 -262965,CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1,1,0.2611168,10418 -262978,Cc1cccc(-c2nnc(N)s2)c1,0,0.22236039,12573 -262985,CC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1,0,0.2714065,9869 -262988,CN(C)CC(C(=O)c1ccccc1)c1ccccc1,1,0.537274,2901 -263010,CCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1,0,0.10639467,20622 -263032,COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c(-n2cnnn2)cc1OC,0,0.47374123,3953 -263067,COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC,0,0.2899896,9099 -263070,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccc(F)cc3)C2)n1,0,0.28186372,9416 -263072,CCN1CCN(C(c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.35692433,6740 -263093,O=C(CN1C(=O)COc2ccccc21)N1CCCc2ccccc21,0,0.3072059,8361 -263160,Cc1nnc(SCc2ccccc2)n1N,0,0.104105115,20749 -263186,CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.36052835,6620 -263194,CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1,0,0.13497336,18603 -263206,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.2619343,10359 -263216,Cc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1,0,0.3248875,7722 -263225,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.46043065,4196 -263230,CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1,0,0.13025841,18906 -263247,CCc1cccc(CC)c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.24550508,11208 -263278,CC(C)c1ccccc1NC(=O)c1cccnc1,0,0.24952544,11011 -263284,CCC(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.21164225,13257 -263285,CCc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.18370141,15071 -263291,O=C(O)CSCCCC(=O)Nc1ccc(Br)cc1,0,0.12743284,19121 -263298,Nc1cccc(C(=O)Nc2ccco2)c1,0,0.1927321,14489 -263304,N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl,0,0.7726909,543 -263319,Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1,0,0.43853337,4681 -263337,CCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1,0,0.15425943,17176 -263379,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.16410668,16454 -263387,CCCn1c(SCC(=O)NC)nnc1C(C)C,0,0.100775845,20958 -263408,N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12,0,0.5290892,3008 -263415,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1,0,0.29966792,8674 -263419,COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,0,0.1848252,14991 -263438,CC(CN1CCCCC1)OC(=O)c1ccc(Cl)cc1,0,0.2605464,10452 -263449,C=CCn1c(SCCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C,0,0.14594321,17794 -263458,CCNc1nnc(-c2ccc(C)cc2)o1,0,0.18942465,14696 -263471,COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,0,0.51511055,3233 -263510,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCc1ccc(F)cc1,0,0.2625717,10326 -263530,CCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.23785418,11632 -263545,Cc1nc(C)n(C(C)CC(=O)O)n1,0,0.0779405,22296 -263556,O=C(O)CCN1Cc2ccccc2C1=O,0,0.10863262,20461 -263561,CN1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.13304804,18710 -263565,C=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.08044259,22179 -263588,CCc1cc2c(NCc3ccco3)ncnc2s1,0,0.57797176,2279 -263622,CCCCNC(=O)CSc1nnc(-c2ccco2)n1C,0,0.07375733,22493 -263624,CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.21943946,12761 -263629,Cc1ccc2nc(-c3ccc(SCC(=O)O)nc3)[nH]c2c1,0,0.45077175,4405 -263653,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)CC)cc2c1,0,0.24541694,11212 -263660,CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.19100298,14621 -263667,CCN(CC)C(=O)CN1CCN(c2ccccc2F)CC1,0,0.19973838,13996 -263679,N/C(Cn1nnc(-c2ccccc2)n1)=N\O,0,0.15745588,16938 -263682,Cc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccco3)n2)cc1,1,0.40709004,5378 -263685,COC(=O)C1C2C=CC3(CN(C(C)c4ccc(OC)cc4)C(=O)C13)O2,0,0.15639193,17027 -263697,CCCN1C2CCCC1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2,0,0.27471685,9742 -263701,CCC(=NCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.16315502,16527 -263703,Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1,0,0.48909366,3672 -263741,Cc1ccc2nc3c(c(N)c2c1)CCN3c1ccccc1,0,0.84560007,219 -263753,CCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.10516254,20689 -263774,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.23598513,11741 -263783,COC(=O)c1ccccc1NC(=O)COC(=O)c1ccco1,0,0.117854886,19821 -263786,CC(C)CCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13402115,18664 -263809,NC(=O)CSc1nnc(-c2ccoc2)o1,0,0.083700225,21997 -263831,CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCOCC1,0,0.15608716,17054 -263857,Nc1ccccc1SCC(=O)N1CCc2ccccc21,0,0.29272875,8964 -263865,CC(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.16101754,16669 -263882,CCCCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21,0,0.48053977,3821 -263904,O=C(O)c1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.12590066,19233 -263911,Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12,0,0.17248012,15871 -263920,COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1,1,0.17280903,15857 -263941,CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16088217,16681 -263958,Cc1cccc(Cn2c(SCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.22238868,12571 -263989,CCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.23019506,12088 -264001,COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1,0,0.618557,1792 -264027,O=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1,0,0.10862971,20462 -264035,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.13566552,18555 -264039,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccco1,0,0.25198153,10863 -264088,O=C(COC(=O)c1ccco1)NCC1CCCO1,0,0.090346344,21615 -264092,O=C(NCCCn1ccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.2943652,8897 -264130,COC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.22923312,12149 -264144,CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4,0,0.36943072,6375 -264149,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.053827126,23157 -264164,CCOC(=O)CSc1nnnn1-c1cc(OC)ccc1OC,0,0.16423088,16448 -264178,OC(COc1ccc(Cl)cc1)CN1C2=NCCCN2c2ccccc21,0,0.5227344,3106 -264316,CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl,0,0.4035617,5467 -264340,C=CCNCc1cccn1-c1ccccc1,0,0.21724553,12892 -264368,CCOc1ccccc1NC(=O)Cn1nnc(-c2ccc(OCC)c(OCC)c2)n1,0,0.32558584,7695 -264378,CC(=NCc1ccco1)C1=C(O)c2ccccc2C1=O,0,0.60245323,1972 -264396,COc1cc(C)nc(N2CCC(C(N)=O)CC2)n1,0,0.13742937,18449 -264422,CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.04855443,23264 -264442,CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1,0,0.27857003,9564 -264448,CCCOc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.17563802,15651 -264459,COCNc1nc(OCC#N)nc(N(C)C)n1,0,0.24578942,11190 -264460,CCCCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.32297912,7790 -264467,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1Br)OCO2,0,0.5200598,3159 -264471,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.25710696,10627 -264481,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.61508787,1828 -264490,CCc1nc(C)cc(N)c1OCc1ccccc1,0,0.34146076,7171 -264493,O=C(O)c1cscn1,0,0.080204405,22197 -264513,COCCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.15659344,17004 -264528,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)c(OC)cc1NC(C)=O,0,0.083742894,21994 -264529,O=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.20995156,13365 -264536,COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)cc1,0,0.12533851,19270 -264556,CCNC(=O)N1C(=O)C2(OCCO2)c2ccccc21,0,0.10237969,20849 -264560,CCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1,0,0.22690041,12286 -264571,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C,0,0.3596861,6647 -264601,CNc1nnc(-c2ccncc2)s1,0,0.18898633,14732 -264607,COc1ccccc1-c1c(C)c(C)nc(N)c1C#N,0,0.7756398,528 -264618,CC1(C)CC(=O)C=C(NCc2ccco2)C1,0,0.17330998,15828 -264636,CC1CCCCC1NC(=O)CN1CCC(O)(c2ccc(F)cc2)CC1,0,0.1694168,16073 -264641,CC(=O)Nc1cc(-c2ccccc2)ccc1O,0,0.34514886,7062 -264645,O=C1OC(Nc2nc3ccccc3s2)c2ccccc21,0,0.7350588,761 -264648,O=C(O)CCNc1ccc2c(c1)OCCO2,0,0.16569163,16331 -264679,CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)n2ncnc2N1,0,0.41653872,5161 -264692,CC(C)c1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.16260299,16568 -264705,CCCCSc1nnc2nc(C)cc(C)n12,0,0.11441297,20065 -264713,CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC,0,0.4037234,5463 -264744,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NCc4ccco4)nc32)c1,0,0.27329552,9806 -264798,O=C(O)c1oc2ccccc2c1-n1cccc1,0,0.16115256,16664 -264825,O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1,0,0.6342734,1627 -264851,Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)o2)cc1,0,0.50095403,3460 -264861,CC(C)Cn1c2c(c(O)c(C(=O)Nc3nccs3)c1=O)CCCC2,0,0.24650565,11154 -264864,CC1(C)CC(=O)C(C=NCCc2ccc(S(N)(=O)=O)cc2)=C(O)C1,0,0.20174262,13871 -264883,COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.5800214,2256 -264894,CCCCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.14972188,17504 -264895,Cc1ccc(C(C)n2cc(C(=O)NCc3cccnc3)nn2)cc1,0,0.1219706,19528 -264930,C=CCNC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.18293269,15135 -264953,COc1ccc(C2(NC(C)=O)CCN(C(=O)CCC(=O)O)CC2)cc1,0,0.09716744,21188 -264956,C=CCN1C2CCCC1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2,0,0.24098727,11451 -264968,Cc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.30863726,8316 -264970,CNc1nc(-c2ccc(Cl)cc2)cs1,0,0.45227206,4371 -264989,CCOC(=O)c1c(C)oc2ccc(OC(=O)N3CCOCC3)cc12,0,0.2004087,13946 -265020,Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1,0,0.40382168,5460 -265025,COc1cc(NC(=O)C(C)C)ccc1NC(=O)c1ccco1,0,0.1758531,15640 -265034,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1,0,0.15870535,16827 -265037,CCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1,0,0.16138075,16647 -265061,CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1,0,0.040531438,23363 -265071,CCCNC(=O)c1nc2ncc(Br)cn2n1,0,0.19350676,14435 -265086,COC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.19334567,14445 -265105,COC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.3970787,5649 -265112,COc1ccc(C(OC(=O)c2ccco2)C(=O)NCC2CCCO2)cc1,0,0.110096686,20374 -265124,CCCCc1c(O)c2ccccc2[nH]c1=O,0,0.2932032,8946 -265139,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1,0,0.16739646,16215 -265188,CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.39433694,5727 -265192,CCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.1927895,14483 -265224,COCCn1c(SCC(=O)NCc2ccco2)nc2cccnc21,0,0.1498209,17498 -265232,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C,0,0.1363171,18517 -265247,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1OC,0,0.27728117,9621 -265251,CCN(CC)c1nc2n(c(=S)n1)CCS2,0,0.12971379,18947 -265253,Fc1ccccc1N1CCN(C(c2cccs2)c2nnnn2CCc2ccccc2)CC1,0,0.44201264,4604 -265265,COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.27419525,9765 -265278,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1,0,0.37420776,6246 -265291,CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1,0,0.12374596,19388 -265293,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(C)c2)s1,0,0.5856135,2201 -265324,CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1,0,0.24041584,11485 -265375,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)c1ccccc1,1,0.3045008,8457 -265376,Cc1ncsc1C(=O)Nc1nc2c(s1)CC(C)CC2,0,0.5377472,2888 -265384,O=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)C1CCCC1,0,0.23992327,11512 -265398,CC(C)(C)NC(=O)Cn1c(SCC(=O)NCc2cccs2)nc2ccccc21,0,0.160369,16718 -265408,CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1,0,0.51298493,3264 -265410,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1,0,0.59868175,2017 -265429,Cn1c(SCC(=O)O)nnc1C1CCCCC1,0,0.07319214,22517 -265442,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CSC1=O,0,0.16341904,16507 -265449,COc1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1,0,0.18687367,14870 -265477,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2c1,0,0.25420642,10753 -265478,CC(OC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.12096604,19601 -265488,COc1ccc(C(=O)Nn2c(C3CCC3)nc3ccccc3c2=O)c(OC)c1,0,0.28558293,9269 -265493,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C,0,0.13202427,18780 -265504,CCc1cc2c(NCC3CCCO3)ncnc2s1,0,0.26136538,10397 -265507,CCOC(=O)c1c(C)oc2ccc(O)c(CN(C)C)c12,0,0.42675805,4940 -265532,COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1,0,0.29656702,8801 -265544,CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1,0,0.44671646,4501 -265549,O=C(NC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.1542076,17181 -265557,CC(CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)O)CCOCC1)C(=O)O,0,0.037312727,23387 -265562,COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.12884416,19011 -265566,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2C)c1,0,0.1429773,18010 -265607,CCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.18405165,15042 -265609,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C,0,0.06852856,22697 -265625,CCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.14935279,17521 -265634,COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1,0,0.47992504,3831 -265660,C=CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.26666465,10104 -265667,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1cccs1,0,0.17041333,16002 -265687,CCOc1ccccc1N=C1SCCCN1C,0,0.28684,9217 -265690,CC(C)CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17264163,15865 -265695,CCCN(C#N)c1nc(NCC)nc(NC(C)C)n1,0,0.43653452,4719 -265704,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1,0,0.30899948,8302 -265736,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.18353385,15082 -265751,CCOc1ccc2c(O)csc2c1,0,0.2758797,9683 -265753,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2,0,0.11030195,20363 -265754,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.15100437,17420 -265760,CCOc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1,0,0.48158944,3805 -265818,COc1ccccc1NC(=O)Nc1ncccc1C,0,0.21667278,12937 -265835,CCOc1ccc(-c2nnn(CCC(=O)O)n2)cc1OC,0,0.14241031,18060 -265847,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(OC)cc2)ccc1O,0,0.22015148,12712 -265849,CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.13685502,18483 -265890,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.114122026,20097 -265895,O=C(O)CCn1c(=O)sc2ccccc21,0,0.14607881,17784 -265896,COC(=O)CC1Sc2ccccc2NC1=O,0,0.16420789,16450 -265938,COCC(C)NCc1ccccc1C,0,0.20602606,13604 -265941,O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.2597482,10491 -265971,CCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20794344,13480 -265987,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1OC,0,0.39117867,5800 -265989,Cc1ccc(NCCNc2ccc(C)cc2)cc1,0,0.41239786,5251 -265994,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCOCC2)cc1,0,0.18464011,15001 -266016,CCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.1730999,15841 -266032,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,0,0.045568988,23318 -266040,CS(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1,0,0.18813251,14788 -266045,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C,1,0.7346844,763 -266049,CCS(=O)(=O)N1CCC(NC(C)=O)(c2ccccc2)CC1,0,0.2016217,13881 -266056,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)s1,0,0.4041196,5453 -266060,CCCC(=O)Nc1cccc2c1CCCC2,0,0.26691827,10091 -266061,COc1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1,0,0.16327861,16515 -266069,O=C(CSCCO)Nc1nccs1,0,0.21702878,12912 -266093,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccccc2)cc1,0,0.2010651,13914 -266104,Cc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.10928416,20417 -266109,CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N,0,0.171413,15931 -266116,CCCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21,0,0.33394465,7408 -266121,CN(C)c1cc(N)c2c(n1)CCC2,0,0.29974535,8665 -266127,CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.31497836,8074 -266128,Cc1onc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.15392253,17206 -266134,COCCN(C(=O)C(C)C)c1nnc(-c2cccc(C)c2)s1,0,0.14868435,17573 -266136,COc1ccc(OCCCC(=O)Nc2nncs2)cc1,0,0.15400101,17201 -266163,COCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.31230167,8168 -266172,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1,0,0.1591869,16794 -266202,Nc1n[nH]c(-c2ccc(F)cc2)n1,0,0.1401163,18239 -266217,CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.18482612,14990 -266230,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.11958535,19705 -266235,CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc(OC)n2)cc1,0,0.39906582,5592 -266237,COc1ccc2nc(C)cc(C(=O)O)c2c1,0,0.115105174,20015 -266242,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.39095744,5803 -266252,NC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccccc2)S1,0,0.23611009,11733 -266259,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)CC1,1,0.108333685,20482 -266272,CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.08289584,22037 -266280,CCS(=O)(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.30955026,8284 -266286,CN1CCCC(OC(=O)COc2ccccc2)C1,0,0.16814126,16168 -266298,O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.19702074,14194 -266317,Cc1ccc(S(=O)(=O)N(C)c2nonc2C)cc1,0,0.2222976,12576 -266339,Cc1ccc(C(C)C)c(OCC(=O)N2CCOCC2)c1,0,0.05157926,23204 -266356,CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C,0,0.6590752,1361 -266358,CCc1nnc(NC(=O)CN2CCN(c3ccccc3OC)CC2)s1,0,0.2469815,11131 -266378,O=C(O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.093741484,21415 -266410,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(N2CCOCC2)c1C,0,0.6812127,1159 -266419,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.14638999,17752 -266441,CCCCc1c(O)nc(SCC(=O)NCC2CCCO2)[nH]c1=O,0,0.0815702,22127 -266447,C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C,0,0.17376713,15795 -266499,COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3F)o2)c2ccc(F)cc2)cc1,0,0.45258722,4360 -266500,COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl,0,0.08382417,21989 -266502,Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,0,0.6065156,1919 -266512,CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1,0,0.19966862,14002 -266529,Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1,0,0.3493194,6949 -266535,CC1Oc2ccccc2N(CC(=O)NCC2CCCO2)C1=O,0,0.10123962,20930 -266551,COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC,0,0.50158644,3444 -266567,CC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F,0,0.1703636,16007 -266577,O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccccc2)s1,0,0.26969948,9949 -266578,Cc1ccc(-c2nnc(CSc3nncn3N)o2)cc1,0,0.13085867,18854 -266590,CC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(N)=O,0,0.10319321,20797 -266602,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccccc1Cl,0,0.5990157,2012 -266605,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)o1,0,0.38153264,6047 -266620,COc1ccc(C(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.109165646,20423 -266627,Cn1nnnc1SCCNS(=O)(=O)c1ccccc1,0,0.13545288,18576 -266646,CCn1c(=O)c2c(nc(SCC(=O)NCC3CCCO3)n2C)n(C)c1=O,0,0.11654197,19918 -266655,Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1,0,0.1143713,20068 -266661,CC(c1ccccc1)n1cc(C(=O)NCc2cccnc2)nn1,0,0.09426387,21381 -266675,COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O,0,0.31177533,8192 -266681,Cc1cccc(OCCn2c(CCCO)nc3ccccc32)c1,0,0.3992402,5586 -266692,Cc1ccc2c(c1)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2,0,0.52077466,3147 -266721,CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.150822,17430 -266722,O=C(CCCOc1ccccc1)Nc1nnc(C2CCCO2)s1,0,0.18906769,14728 -266723,CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1,0,0.2034582,13754 -266724,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2808761,9460 -266758,CC(=O)Nc1ccc2nc(SCC(=O)O)sc2c1,0,0.22360553,12498 -266776,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1,0,0.6703936,1254 -266833,O=C(NCc1cccs1)c1ccc(N2CCCCC2)nc1,0,0.2753085,9709 -266844,COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.18638778,14909 -266848,COc1cccc(-c2ccc(=O)n(CC(=O)NCCN3CCOCC3)n2)c1,0,0.08158099,22126 -266856,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2CC)s1,0,0.16743928,16210 -266859,O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,0,0.22097175,12660 -266862,Cc1cc(C)cc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.42272502,5033 -266879,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc2c(c1)OCCO2,0,0.3046822,8453 -266936,CC1=CC(C)=Nc2ccc(C)cc2N1,0,0.45466882,4311 -266948,O=C(NCCO)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.2754063,9703 -266956,CCOC(=O)CN1C2=NCCN2c2ccccc21,0,0.20735507,13511 -266959,COC(=O)c1cncn1C(C)c1ccccc1,0,0.22064686,12673 -266960,NCCOc1ccccc1-c1ccccc1,0,0.37977767,6102 -266970,CCCCCNC(=O)Cc1ccc(OC)cc1,0,0.15069437,17438 -266979,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.19886126,14068 -266984,Cc1ccc2cc(CN(Cc3nnnn3Cc3ccco3)CC3CCCO3)c(=O)[nH]c2c1C,0,0.2004035,13948 -266986,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]1,0,0.12828727,19054 -267036,COc1ccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)cc1,0,0.4032714,5476 -267053,CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.28784055,9174 -267067,CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O,0,0.42593598,4962 -267071,COc1cc2cc(C)c(SCC(=O)N3CCOCC3)nc2cc1OC,0,0.3279317,7619 -267095,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1,0,0.6302733,1671 -267104,Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1,0,0.2615496,10385 -267112,COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13055257,18879 -267136,Clc1ccc2nc(SCc3nnc(-c4ccccc4)o3)[nH]c2c1,0,0.49660188,3543 -267168,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.123999946,19374 -267196,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1ccccc1,0,0.22772828,12243 -267223,CCCCS(=O)(=O)/C=C\C1C2C=CC(C2)C1S(=O)(=O)CCCC,0,0.59566665,2057 -267255,Cc1nnc(NC(=O)C2CCCN(c3ncccn3)C2)s1,0,0.09897733,21063 -267264,CN1CCNC(=O)C1CC(=O)O,0,0.09035261,21614 -267277,COc1ccccc1-c1nnc(SCc2ccccn2)n1C,0,0.17649052,15589 -267294,CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.49832243,3508 -267340,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1,0,0.15940362,16783 -267351,COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1OC,0,0.15796483,16894 -267354,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.49772847,3517 -267375,Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.6544644,1405 -267399,Cc1ccc(C)c(N2C(=O)CN=C2Nc2ccccc2Cl)c1,0,0.45909813,4225 -267408,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccn1)c1ccco1,0,0.3878995,5894 -267436,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1,1,0.5626354,2498 -267448,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.43902054,4665 -267459,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)CC1,0,0.046554323,23303 -267473,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.13938805,18305 -267475,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccccc2)CC1,0,0.10820214,20495 -267476,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.14557159,17820 -267486,Cn1cnc(C(=O)N2CCc3ccccc3C2)c1C(=O)N1CCc2ccccc2C1,0,0.42754555,4923 -267495,CCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)CCC)CCC3(C)C=CC([C@@H](C)C(=O)OC)=C(O3)[C@H]2[C@@H]1C,0,0.15187044,17354 -267499,CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3Cl)cc12,0,0.81238854,341 -267513,COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1,0,0.5632451,2487 -267533,CN(C)c1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1,0,0.5855713,2202 -267580,Cn1nnnc1Sc1ncnc2scc(-c3cccc(C(F)(F)F)c3)c12,1,0.8792902,109 -267637,COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.25474912,10734 -267642,C=CS(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C,0,0.37894437,6121 -267658,COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.20491426,13678 -267661,COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.20853448,13433 -267680,Clc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.73987705,742 -267683,Cc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.6646651,1306 -267708,Cn1c(C=O)c(C#Cc2ccccc2)c2ccccc21,1,0.683572,1136 -267710,COc1cc(C#Cc2c(C=O)n(C)c3ccccc23)cc(OC)c1,1,0.7594704,615 -267741,CC(C)(O)c1cc2ccc(C#CCCN3C(=O)c4ccccc4C3=O)cc2c(=O)o1,0,0.4439664,4555 -267749,COc1ccc(-c2cc3ccccc3c(=O)n2CCCO)cc1,0,0.52367735,3093 -267759,COc1ccccc1C(=O)OCC#CCSc1nnc(-c2cccc3ccccc23)o1,0,0.5851207,2207 -267768,CCOP(=O)(OCC)c1ccc2ccc3ccccc3c(=O)c2c1,0,0.4595768,4216 -267782,CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C,0,0.5387635,2872 -267811,COc1ccccc1-c1oc2ccccc2c1C#CCCO,0,0.64757776,1488 -267813,COc1cc(-c2ccc3sc(-c4ccsc4)c(C#CCO)c3c2)cc(OC)c1OC,1,0.8946233,77 -267838,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(SC)cc4)ccc3n2C)c1,0,0.83351487,259 -267849,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5[nH]ccc5c4)cc23)c1,0,0.79568,421 -267858,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(O)cc3)c2c1,1,0.91801,38 -267864,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(O)cc2)c1,0,0.85748655,173 -267874,O=C(OCCc1cc2ccccc2c(=O)o1)c1cccc(Br)c1,0,0.5400218,2849 -267879,COc1cc2cc(CCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC,0,0.61520725,1825 -267887,COc1cc2cc(CCCOC(=O)CCCC(=O)O)oc(=O)c2cc1OC,0,0.21109246,13291 -267891,COCc1ccc(-c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,1,0.83847415,246 -267895,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(Br)cc1,0,0.86083484,162 -267896,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccc(Br)c1,0,0.8825366,100 -267906,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.91936004,36 -267910,CCN(CC)C(=O)OCc1c(-c2cccc(OC)c2)ncc2ccccc12,0,0.6234581,1746 -267919,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(Cl)cc1Cl,0,0.8651959,141 -267921,Fc1ccc2cnc(-c3ccccc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1,0,0.8490975,210 -267955,O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(-c2ccsc2)nn1,0,0.5379549,2882 -267961,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc2c(c1)OCO2,0,0.44641426,4507 -267981,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)nc4)ccc3n2C)c1,0,0.7749926,533 -267988,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(SC)cc4)cc23)cc1,0,0.82403636,291 -267993,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cnc(N)nc4)ccc3n2C)c1,1,0.63942754,1564 -268010,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.3849607,5960 -268017,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.48499045,3741 -268082,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.104788154,20709 -268089,CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.16927807,16076 -268096,Nc1cc(Cl)cc(Cl)c1,0,0.26351097,10274 -268100,c1ccc2c(c1)ccc1ncccc12,0,0.46913928,4031 -268104,CC(=O)Nc1ccc(C)cc1,0,0.19414757,14390 -268122,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.10992994,20384 -268127,C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.29921046,8695 -268132,C[C@@]12C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.385688,5942 -268136,CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.19305548,14464 -268143,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccccc3)CC(=O)N12,0,0.38929543,5846 -268179,C=CCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.111257076,20303 -268215,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)C/C=C\Cc2ccccc21,0,0.1439133,17944 -268232,Oc1ccc(Cl)c(Cl)c1,0,0.372559,6292 -268234,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,0,0.4339449,4781 -268242,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(C)[C@H]2C(=O)N(C)C(=O)[C@@H]32)cc1,0,0.17688072,15557 -268249,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(C)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.26911828,9972 -268254,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.3489823,6963 -268274,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(F)cc1,0,0.11174067,20262 -268279,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccccc1,0,0.16768175,16196 -268283,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.228623,12185 -268286,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.08913088,21687 -268298,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.26065174,10443 -268327,CCC(CO)Oc1cc(NC(=O)c2ccccc2C)c2ncn(C(C)C)c2c1,0,0.5681785,2414 -268336,CCC(CO)Oc1cc(NC(=O)Cc2ccccc2F)c2ncn(C(C)C)c2c1,0,0.45628652,4284 -268345,CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21,0,0.59695137,2039 -268348,CCC(CO)Oc1cc(NCc2ccccc2Cl)c2ncn(C(C)C)c2c1,0,0.66782796,1270 -268377,FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1,1,0.27961403,9519 -268384,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCCC1CCCC1,0,0.55700785,2593 -268407,C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21,0,0.6954493,1028 -268415,O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.1917941,14566 -268419,Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.48205516,3793 -268424,Cc1nc(SCc2nc3c(C)cccc3[nH]2)c2oc3ccccc3c2n1,0,0.8312419,267 -268425,Cc1nc(SCc2nc3c([N+](=O)[O-])cccc3[nH]2)c2oc3ccccc3c2n1,0,0.8399023,236 -268426,Cc1nc(SCc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2oc3ccccc3c2n1,0,0.83843356,247 -268451,CN(C)CCCNC(=O)Cc1ccc(Br)cc1,0,0.14954248,17509 -268455,COCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1,0,0.12573817,19243 -268461,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.39356905,5742 -268463,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,0,0.3629179,6550 -268468,CN(CC(=O)O)C(=O)c1ccccc1,0,0.07685975,22354 -268473,C=CCCO[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O,0,0.3124166,8161 -268480,COC(=O)c1ccc(N2CC3CNC(=O)C2(C(=O)OC)N3C)cc1,0,0.16732953,16223 -268496,COc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1,0,0.51275945,3270 -268505,COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)nc3)C2)cc1OC,0,0.4658881,4100 -268510,COc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1OC,0,0.75837535,618 -268517,COc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1OC,0,0.4568058,4269 -268534,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1F,0,0.57038057,2384 -268545,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.7036215,965 -268548,O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.7495906,685 -268585,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.27705103,9635 -268603,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.5233492,3100 -268613,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.5765534,2294 -268614,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.37824872,6143 -268641,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.416839,5150 -268643,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(C#N)c1)C2,0,0.107036956,20584 -268645,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1,0,0.21047227,13335 -268650,COC(=O)CSc1ncc(C#N)c(N)n1,0,0.28203157,9408 -268662,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.10268973,20830 -268665,C[C@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.35334927,6841 -268690,Nc1ccc(O)c([N+](=O)[O-])c1,0,0.265435,10170 -268696,N#C/C=C/C#N,0,0.6459168,1510 -268702,Cc1cccc(C#N)c1,0,0.17725724,15527 -268717,COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O,1,0.8811247,105 -268727,CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.4444581,4547 -268740,OCC(CBr)(CBr)CBr,0,0.26737887,10069 -268744,O=[N+]([O-])c1c2ccccc2cc2ccccc12,0,0.57830054,2276 -268753,O=C(O)/C=C/C(=O)O,0,0.3332806,7436 -268817,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3C)C2)cc1,1,0.68894285,1092 -268820,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(F)c3)C2)cc1,0,0.67983776,1173 -268822,COc1ccc([C@H]2CC(=O)C=C(c3ccc(CO)cc3)C2)cc1,0,0.6314709,1660 -268837,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c([N+](=O)[O-])c3)C2)cc1,0,0.4872419,3704 -268843,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1Br,0,0.7520791,671 -268860,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1,0,0.7446585,715 -268911,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,1,0.86104494,161 -268913,COCCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.2372964,11669 -268915,O=C(NCc1ccccc1Br)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.7261822,816 -268938,CC(CNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1ccccc1,0,0.13048641,18886 -269013,COc1c2ccoc2c(OC[C@@H](OC(C)=O)C(C)(C)O)c2oc(=O)ccc12,0,0.36203426,6580 -269030,C/C=C(/C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.3792079,6111 -269043,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,0,0.26566574,10160 -269051,CC(C)(O)C1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)CC2[C@@]4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4O[C@@H]4OCC(O)C(O)C4O)C[C@]23C)O1,0,0.49705145,3535 -269067,NC(=O)C1CCN(c2nc(-c3ccccc3N)cs2)CC1,0,0.2418538,11399 -269087,COc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,0,0.3205435,7873 -269096,CC(=O)c1oc2ccccc2c1N,0,0.34703597,7016 -269099,NC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.07292253,22529 -269114,CC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.18510468,14980 -269140,COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.22247645,12567 -269146,CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1,0,0.20038714,13951 -269147,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C,0,0.18056433,15302 -269153,O=S(=O)(c1cccs1)N1CCc2ccccc21,0,0.27299294,9817 -269165,CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1,0,0.10747052,20557 -269168,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.29285777,8955 -269169,Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCOCC3)cc12,0,0.35369852,6833 -269183,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,0,0.2691022,9975 -269191,COc1ccc(OC)c(C(c2nnnn2CCC(C)C)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.20137247,13895 -269199,CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1,0,0.07487503,22442 -269200,CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15816127,16881 -269241,CC(C)c1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.4382922,4686 -269276,C=CCn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.09272937,21465 -269304,CCOC(=O)c1oc2ccccc2c1CN1CCOCC1,0,0.24688584,11137 -269307,CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1,0,0.040817004,23360 -269325,O=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1,0,0.18372424,15069 -269359,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1,0,0.16265239,16564 -269421,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cccc(C)c1,0,0.2647541,10213 -269431,Cc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)no1,1,0.47631618,3901 -269447,COc1cc2cnc(CCCC#N)cc2cc1OC,0,0.4420476,4602 -269448,COc1ccc(-c2cc3cc(F)ccc3cn2)cc1,0,0.702335,982 -269454,COc1cccc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c12,1,0.76700974,570 -269489,Fc1ccc2cc(-c3cccnc3)ncc2c1,0,0.4582711,4239 -269531,COC(=O)c1c(-c2ccsc2)sc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12,0,0.904544,56 -269532,COC(=O)c1cc(Cl)cc2c(CN(C)C)c(C(C)(C)O)[nH]c12,0,0.3759024,6192 -269537,COC(=O)c1c(-c2ccc(OC)cc2)sc2ccc(N3CCOCC3)cc12,0,0.7748756,536 -269559,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccco1,0,0.11850167,19781 -269564,O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)NC1CC1,0,0.10549632,20674 -269565,CC(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.18275739,15144 -269573,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCC(C)C2C)c1C,0,0.07990274,22208 -269588,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.18160523,15225 -269593,O=C(NNc1c(F)c(F)cc(F)c1F)c1ccco1,0,0.31044555,8250 -269594,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC1CCCCC1,0,0.066172294,22785 -269596,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.09476083,21355 -269625,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.09593052,21274 -269635,O=C(NN=Cc1ccc(O)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.579801,2259 -269642,CCOCCCNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.09828181,21104 -269650,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.1265521,19186 -269659,CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.07621024,22384 -269666,COc1ccc(NC(=O)CSc2nncs2)cc1S(=O)(=O)N1CCCCC1,0,0.10038035,20986 -269668,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)C1,0,0.17424077,15761 -269678,CCN(C(=O)CSc1nccc(=O)[nH]1)C1CCCCC1,0,0.08814153,21735 -269704,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cncc(Br)c1,0,0.15165003,17362 -269715,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Br,0,0.4683105,4048 -269722,COC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.14361018,17965 -269730,O=C(COC(=O)COc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.0670555,22750 -269744,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1OC,0,0.110910155,20328 -269764,Cn1cccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.19159797,14581 -269783,CC1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.1851144,14977 -269791,COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.044672962,23328 -269796,COc1ccc(C(=O)COC(=O)c2sccc2C)cc1OC,0,0.22230561,12575 -269797,NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.2062514,13588 -269809,CCOc1ccccc1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.11885895,19757 -269829,Cc1nc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl,0,0.22428325,12450 -269838,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13589662,18539 -269845,O=S(=O)(Nc1ccccc1N1CCOCC1)c1cccs1,0,0.20005003,13975 -269872,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.0588591,23029 -269873,Cc1cccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.11812271,19804 -269885,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(C)c2ccccc2)c1,0,0.4456703,4527 -269898,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16646492,16283 -269910,CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O,0,0.18716931,14851 -269922,COc1ccc(C(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.08657526,21825 -269929,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccc(F)cc1,0,0.07214444,22555 -269958,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.15725212,16956 -269968,O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.21677119,12926 -269985,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1,0,0.24829574,11069 -269998,COc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.058848985,23032 -270002,COc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.05705784,23070 -270024,CC(C)(C)c1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1,0,0.16390383,16473 -270041,O=C(NNC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2,0,0.14313546,18000 -270049,CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.18970148,14689 -270057,Cc1cccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1,0,0.13699329,18478 -270059,Cc1cc(NC(=O)COc2ccc3ccccc3c2Br)no1,0,0.43891948,4676 -270065,O=C(OCC(=O)N1CCCCC1)c1ccc2ccccc2n1,0,0.20327523,13762 -270069,CCOc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1C,0,0.3528561,6858 -270078,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccn1,0,0.16966255,16062 -270084,CC(C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccccc1Cl,0,0.08965049,21654 -270094,COc1ccccc1CN(C)C(=O)CSCC(=O)Nc1ccccc1F,0,0.08239379,22079 -270100,Cc1nc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(Cl)cc1Cl,0,0.12839411,19042 -270105,CN(Cc1ccccc1Cl)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.1068484,20594 -270121,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC2CC2)c1,0,0.2359184,11748 -270142,O=C(NNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1F,0,0.1607602,16689 -270147,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc2ccccc12,0,0.19200025,14547 -270148,CC(NC(=O)CSc1nnnn1C1CC1)c1ccccc1Br,0,0.101445585,20909 -270149,Cc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2N)cc1,0,0.15861452,16836 -270159,CC1CCCC(C)N1C(=O)COC(=O)c1ccc2ccccc2n1,0,0.18337925,15097 -270205,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(OC(F)F)cc1,1,0.33001065,7547 -270251,Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)c1ccc(Cl)s1,0,0.111299455,20301 -270270,CCC1CCCCN1C(=O)COC(=O)COc1ccc(Br)cc1,0,0.12092467,19607 -270273,CC(NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.048827108,23256 -270280,CC(=O)c1ccc(OC(=O)CCNC(=O)c2ccccc2)cc1,0,0.13674124,18490 -270288,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CC2)cc1,0,0.06834177,22700 -270290,COCc1c(C(=O)OCC(=O)NCc2ccco2)oc2ccccc12,0,0.19615245,14249 -270292,COc1ccc(C(C)(C)C)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.17242883,15872 -270309,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.08050589,22172 -270310,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13004972,18917 -270318,CCCC1(CCC)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.13532658,18583 -270338,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)cc1,0,0.49313968,3602 -270347,N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.141348,18143 -270352,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.362154,6575 -270364,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1OC,0,0.13192335,18784 -270371,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.100096166,20997 -270374,COC(=O)c1cc(NC(=O)COC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1,0,0.1443233,17906 -270396,Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1,0,0.3853308,5953 -270412,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.20598453,13607 -270417,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1,0,0.35312483,6851 -270423,Cn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O,0,0.16081247,16686 -270433,Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.26091492,10429 -270463,CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C,0,0.29411027,8907 -270467,Cc1cccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.070932195,22612 -270477,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.06961009,22659 -270495,COc1ccccc1C(=O)NCCC(=O)NC1CCCCCC1,0,0.063374594,22891 -270497,COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.33293545,7452 -270517,CC(=NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OCC(N)=O)cc1,0,0.27741444,9613 -270531,O=C(c1cccc(O)c1)N1CCN(C(=O)C2CC2)CC1,0,0.09155572,21535 -270537,N#Cc1ccsc1NC(=O)CSc1nncs1,0,0.2589016,10540 -270539,CN(C(=O)CSc1nccc(=O)[nH]1)C1CCCCC1,0,0.12030903,19659 -270590,CC1(NC(=O)Cc2c(F)cccc2Cl)CCS(=O)(=O)C1,0,0.15335807,17247 -270594,COc1ccccc1NS(=O)(=O)c1cc(N=N/C(C(=O)Nc2ccc(Cl)cc2)=C(/C)O)ccc1C,0,0.6504263,1451 -270616,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.09805127,21125 -270620,CN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.06737925,22737 -270625,O=C(CCNC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.086058944,21853 -270636,CC(C)C(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CCOCC1,0,0.046212792,23308 -270638,Cc1cc(C(=O)OCC(=O)NC2CCCC(C)C2C)c(C)o1,0,0.12009246,19667 -270660,CCN1CCN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.20301835,13780 -270662,CC1CC(C)CN(C(=O)CSc2n[nH]c(N)n2)C1,0,0.075794026,22406 -270675,COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3O)c3ccccc3n2)cc(OC)c1OC,0,0.77821106,514 -270688,COc1ccc(Br)c(C(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.27379933,9783 -270692,CC1CCC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.08284988,22043 -270712,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(Br)cc2)c1C,0,0.29196325,9015 -270743,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3cccc(Cl)c3)CC2)cc1C,0,0.10749448,20556 -270766,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(F)cc3)nc2n1,0,0.075230636,22431 -270769,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)CC(C)O1,0,0.046657223,23299 -270770,Cc1cnc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cn1,0,0.13109297,18841 -270776,CSc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.14113763,18158 -270786,O=C(NCC(c1ccco1)N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.19119845,14609 -270790,COc1ccc(C(C)(C)C)cc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.38638377,5923 -270792,COc1ccc(NC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.076618366,22370 -270850,CCCn1c(N)c(N(CCOC)C(=O)CSc2c(Cl)cccc2Cl)c(=O)[nH]c1=O,0,0.10949921,20408 -270851,COc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1OC,0,0.12859343,19034 -270855,CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C)c1C,0,0.2527374,10828 -270859,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OC1CCCCC1=O,0,0.102101386,20875 -270861,CCN1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.2735628,9797 -270867,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1OC,0,0.18653226,14893 -270882,CC1CCCCC1NC(=O)c1ccc(-n2cncn2)cc1,0,0.1498661,17492 -270895,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.5742168,2329 -270904,CCOC(=O)c1ccc(NC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20885222,13419 -270911,COC(=O)C1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1,0,0.23637377,11719 -270920,O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)s1,0,0.20191829,13856 -270925,Cc1cnc(C(=O)OCC(=O)N2CCC(C)CC2)cn1,0,0.055167112,23124 -270932,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F,0,0.092514314,21476 -270943,Cc1cc(Br)ccc1NC(=O)CSCc1c(C)noc1C,0,0.4712116,3994 -270944,O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(F)ccc1O,0,0.26731822,10071 -270946,Cc1occc1-c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)o1,0,0.18075174,15292 -270959,Cc1onc(-c2ccccc2)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.20736477,13510 -270963,Cc1nn(C)c(C)c1NC(=O)COc1ccccc1C#N,0,0.213582,13131 -270970,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCO2,0,0.17157859,15919 -270974,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.18318494,15118 -270977,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.17976911,15365 -270994,CCOC(=O)C1CCCN(C(=O)CNC(=O)c2ccc(Br)o2)C1,0,0.051322047,23209 -271002,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,0,0.56289095,2494 -271019,CC1CCCN(CC(=O)NNC(=O)COc2ccc(Br)cc2)C1,0,0.10554641,20672 -271033,O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccccc1C(F)(F)F,0,0.17916533,15399 -271055,Cc1cc(C(=O)NN=C(CCC(=O)O)c2cccs2)c(C)o1,0,0.22248627,12566 -271058,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.14245073,18056 -271079,CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccc(Br)o1,0,0.14395952,17939 -271089,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.23343284,11881 -271090,COc1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.12311432,19434 -271093,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1O,0,0.41547763,5186 -271098,CC(C)c1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.11745324,19852 -271099,O=C(COC(=O)c1ccccc1O)NCc1ccc2c(c1)OCO2,0,0.1424972,18052 -271116,CC(=O)c1c(OCC(=O)N(C)C2CCCCC2)ccc2c(C)cc(=O)oc12,0,0.24817315,11077 -271117,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCCO1,0,0.26185858,10363 -271118,COC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1,0,0.09839846,21096 -271123,CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccnc1,0,0.23513253,11791 -271136,COc1cc(C(=O)NNC(=O)/C=C/c2ccco2)cc(OC)c1OC,0,0.38285825,6014 -271138,CN(C)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.116194166,19944 -271160,COc1cc(C=NNC(=O)c2cccnc2)ccc1OC(=O)c1ccccc1F,0,0.56985396,2394 -271178,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NCC(c2cccs2)N2CCOCC2)c1OC,0,0.112320885,20224 -271192,Cc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1C,0,0.069611296,22657 -271197,CCN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.12364687,19395 -271199,O=C(/C=C/c1cccc(F)c1)OCC(=O)c1ccc[nH]1,0,0.19319595,14456 -271206,O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18220444,15188 -271223,CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.24071246,11466 -271227,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1F,0,0.08298927,22030 -271240,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O,0,0.108513385,20468 -271245,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCCC1,0,0.0654908,22813 -271249,O=C(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.12659313,19181 -271275,COCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.24148318,11418 -271279,O=C(COC(=O)c1cc(Cl)nc(Cl)c1)NCCc1ccc(F)cc1,0,0.1656253,16339 -271281,O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20602772,13603 -271289,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1,0,0.13548099,18573 -271300,CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccccc2)CC1,0,0.093047865,21451 -271323,O=C(COC(=O)c1ccccc1Br)NC(=O)NCc1ccccc1,0,0.21603696,12969 -271327,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.05366143,23163 -271332,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC(C)c1ccccc1,0,0.1142599,20085 -271345,COc1ccc(C)cc1NC(=O)C(OC(=O)C1=NNC(=O)CC1)c1ccccc1,0,0.28666905,9224 -271391,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.84570944,217 -271395,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.20803288,13469 -271396,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.27067655,9906 -271401,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.20295043,13786 -271404,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.19045165,14649 -271411,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.2570638,10630 -271422,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.16343397,16503 -271468,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.3827918,6015 -271469,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1,0,0.10008852,20999 -271471,O=C(C[C@H]1C/C=C\CCC(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.085113265,21908 -271482,O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.14173228,18111 -271483,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.17261055,15867 -271485,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.06361315,22880 -271501,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.16132589,16649 -271502,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.19081081,14628 -271516,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.28514177,9287 -271522,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.07480963,22447 -271528,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.12231985,19500 -271533,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.23596674,11742 -271564,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.18731728,14842 -271570,O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1,1,0.22643508,12320 -271573,O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO,0,0.14666674,17729 -271601,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.36574864,6488 -271607,O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.5302413,2991 -271610,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.13462976,18625 -271678,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.37080923,6334 -271688,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1,0.9223886,30 -271695,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.84570944,218 -271708,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.10295194,20810 -271737,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.09565986,21296 -271740,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.16132589,16650 -271765,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.70330864,970 -271766,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.2940586,8911 -271782,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.8122667,344 -271795,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.10295194,20811 -271807,CC(C)(C)OC(=O)NCC1=C(N2CCCC2)COC1=O,0,0.176896,15554 -271811,Cc1cc2c(c(CO)c1CCO)C(=O)[C@@H](C)[C@@H]2O,0,0.48766604,3697 -271834,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.1718144,15908 -271880,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.069096945,22679 -271882,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.18427162,15026 -271886,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1,0,0.16479546,16410 -271929,COCc1cc(=O)c2ccccc2o1,0,0.23999047,11511 -271930,COc1ccc2c(=O)cc(CO)oc2c1,0,0.28236842,9396 -271932,O=c1cc(-c2ccsc2)oc2ccccc12,0,0.5024786,3425 -271939,COc1ccc2cc(CO)c3cc(OC)c(OC)cc3c2c1,0,0.8120669,346 -271974,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.11549436,19988 -271980,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.034838147,23399 -271983,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.08299918,22027 -271988,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.07847582,22271 -271991,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.062357,22924 -271994,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.11629826,19935 -271998,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.166901,16258 -272005,COc1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cc1F,0,0.7020726,984 -272017,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC2(N)CCCCC2)c1,1,0.9043991,58 -272038,COc1ccc2c(C(=O)NCCCCO)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1,0,0.6240575,1739 -272042,COc1ccc2sc(-c3ccc(SC)cc3)c(/C=C/c3ccc(OC)c(OC)c3)c2c1,1,0.94496953,14 -272052,c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1,0,0.91109765,49 -272056,COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1,0,0.81309927,339 -272066,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(cccc2N(C)C)C1=O,0,0.1751393,15683 -272067,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(N(C)C)cc2C1=O,0,0.17058267,15988 -272086,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.108192965,20498 -272107,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.1922046,14525 -272124,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.108192965,20499 -272133,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.2679356,10042 -272149,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.11332698,20151 -272175,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.23593448,11745 -272178,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1,0,0.2502249,10972 -272185,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.16131704,16651 -272190,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1,0,0.34576622,7046 -272198,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.4467851,4499 -272201,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.27393946,9776 -272215,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.16718936,16235 -272221,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.2677421,10055 -272269,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,0,0.42940548,4878 -272287,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(OC)cc1)O2,0,0.13936394,18306 -272295,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.11332698,20152 -272305,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.20298782,13782 -272307,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2N(C)C)C1=O,0,0.28846285,9148 -272333,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.19395046,14401 -272337,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.11976583,19694 -272350,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)CCC(F)(F)F)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1667075,16270 -272360,CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.20298077,13783 -272395,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.34771708,7000 -272400,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.16205633,16599 -272409,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.13058172,18878 -272424,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O,0,0.20909025,13408 -272425,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.18460606,15002 -272438,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.10088281,20953 -272439,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.24829544,11070 -272464,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.06800049,22713 -272490,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.20237446,13825 -272500,CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.24873507,11043 -272509,CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.24651194,11153 -272514,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.16680934,16264 -272527,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.11255239,20208 -272551,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.100974135,20946 -272553,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.12376191,19387 -272561,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.120325625,19657 -272595,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C,0,0.22371306,12494 -272599,COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.09717738,21187 -272613,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.1254016,19267 -272618,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.14021434,18232 -272627,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.15676053,16991 -272648,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.08937402,21669 -272654,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.2932463,8944 -272664,COc1cc(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1,0,0.3980796,5631 -272666,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)O)C1,0,0.12042723,19649 -272721,COc1cccc(C(=O)NC2CCSC2=O)c1,0,0.15803216,16889 -272737,CCCCN1C2CCCC1CC(NC(=O)c1ccc(OC)c(OC)c1)C2,0,0.11681618,19899 -272766,N#CC1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)Nc1ccc(Cl)cc12,0,0.4342123,4775 -272776,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,1,0.06585771,22802 -272777,Cc1cccc(N2C(=O)SC(N(C)c3ccccc3)C2=O)c1,0,0.39879358,5603 -272786,O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1,0,0.2082706,13455 -272795,Cc1ccc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2c1C,0,0.35592952,6765 -272814,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C(C)C)c1C#N,0,0.1242029,19353 -272819,COc1cc2nc(C3CCC3)n(NC(=O)C3CCC(OC)CC3)c(=O)c2cc1OC,0,0.272417,9834 -272848,CCOC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O,0,0.27747482,9609 -272867,CCCC(=O)Nc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.15110709,17410 -272892,NCCCNCCSP(=O)(O)O,0,0.16631423,16296 -272910,CC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1,0,0.19888394,14065 -272919,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1,0,0.20233011,13831 -272943,CCN(CC)CC(=O)c1c[nH]c2ccccc12,0,0.20271482,13804 -272970,COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C,0,0.2631633,10291 -272976,CC1CN(CCC(=O)Nc2ccc3c(c2)CCC3)CC(C)O1,0,0.19546719,14293 -273000,CSc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.3379066,7276 -273001,Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc4C3)n2C)n(C)c1=O,0,0.15046248,17456 -273023,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.16915965,16092 -273039,O=C(O)CCNC(=O)c1ccc(Br)o1,0,0.09726317,21178 -273044,O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1,0,0.17682084,15562 -273058,Cc1cccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc12,0,0.36379355,6533 -273061,CS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1,0,0.111433655,20289 -273081,CC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1,0,0.27365655,9791 -273115,CCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O,0,0.18213917,15191 -273119,CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2,0,0.116336346,19930 -273139,CCOC(=O)c1sc(SCC(=O)Nc2ccc(N(C)C)cc2)nc1N,0,0.36250675,6564 -273158,CCn1c(SCC(=O)NC)nnc1C(C)C,0,0.11908461,19739 -273163,CCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16632253,16292 -273176,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CC#N)cc1,0,0.1274724,19119 -273180,COc1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1OCc1c(C)noc1C,0,0.17108539,15955 -273182,CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC,0,0.11454404,20050 -273190,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.12634107,19199 -273200,CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C,0,0.19788833,14134 -273209,Cc1nc(N/C(N)=N/S(=O)(=O)c2ccccc2)nc2ccccc12,0,0.27384067,9782 -273243,NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccccc2Br)cc1,0,0.2926908,8966 -273248,C=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O,0,0.23229909,11957 -273254,Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1,0,0.53011507,2993 -273303,O=C(COC(=O)C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.041623008,23353 -273304,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(F)c(Cl)c1,0,0.12827565,19055 -273307,N#Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11003627,20377 -273319,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.13376859,18681 -273321,Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc1S(=O)(=O)N1CCOCC1,0,0.25432184,10748 -273335,COc1cc(C(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.14739814,17679 -273345,Cc1ccc(OCC(=O)N2CC(C)CC(C)C2)c([N+](=O)[O-])n1,0,0.07952079,22224 -273349,COc1ccc(OC)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.11294605,20181 -273356,O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.10228056,20857 -273362,O=C(COC(=O)CNC(=O)c1ccccc1Cl)NC1CCCC1,0,0.074564084,22458 -273393,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F,0,0.19701049,14195 -273409,O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Br)s1,0,0.2596079,10500 -273424,COc1cccc2cc(C(=O)OCC(=O)NC3CCCC(C)C3C)c(=O)oc12,0,0.16742244,16212 -273426,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2n1,0,0.20271215,13805 -273444,CN(C(=O)COC(=O)c1cncc(Br)c1)C1CCCCC1,0,0.16442879,16434 -273492,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.20172371,13872 -273493,O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.06022951,22985 -273520,CC1CCN(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.16686507,16260 -273550,CSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.16790523,16182 -273561,Cc1cc(C(=O)NNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c(C)o1,0,0.14785853,17645 -273570,N#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.33505347,7375 -273574,CC(C)N(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.22039473,12696 -273603,CCN(C(=O)CSc1nnc(C)c(=O)[nH]1)c1cccc2ccccc12,0,0.12772904,19100 -273608,COc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(OC)c1,0,0.07576029,22408 -273615,CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(C)n2)n1,0,0.14476246,17871 -273650,O=C(NC(=S)Nc1cccc(O)c1)C1CCCCC1,0,0.1947473,14344 -273652,N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.062238097,22927 -273655,O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.7632594,587 -273680,COc1cccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.11172899,20263 -273694,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1,0,0.14129017,18149 -273717,CC(Sc1nnc(N)s1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.11917034,19735 -273741,CC1CCCCC1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.09650081,21227 -273747,O=C(COC(=O)COc1ccccc1F)NC1CC1,0,0.050756138,23225 -273751,CCC1CCCCN1C(=O)CSc1n[nH]c(N)n1,0,0.10917311,20422 -273788,COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1,0,0.2698404,9941 -273796,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.14489254,17862 -273801,CC1CN(C(=O)COc2ccc3ccccc3c2)CC(C)O1,0,0.15664187,16999 -273802,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.10132116,20920 -273808,CCOc1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.14668745,17727 -273816,O=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.22474474,12421 -273835,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.40008053,5559 -273845,Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Br,0,0.11567364,19975 -273849,CC(NC(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.21934937,12771 -273866,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.19845343,14094 -273878,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1c(F)cccc1F,0,0.077883326,22300 -273880,Cc1cc(C(=O)NN=C2CC(=O)CC(C)(C)C2)c(C)o1,0,0.19754657,14157 -273908,O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.105265945,20684 -273931,CC(=O)c1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.4068815,5383 -273933,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3CC3)C2=O)cc1,0,0.091596305,21531 -273940,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.22442551,12444 -273947,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(F)cc1,0,0.057044424,23073 -273954,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCC1CCCO1,0,0.3172803,7989 -273962,O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.058142416,23045 -273965,CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C1CCCCC1,0,0.09510258,21329 -273972,CC1CCCC(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1C,0,0.101781555,20892 -273973,COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)CC2)cc1,0,0.085467644,21886 -273981,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)N4CCCCC4)C3=O)ccc2c1,0,0.22005963,12717 -274000,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(c1ccco1)N(C)C,0,0.10240298,20847 -274033,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.37852347,6132 -274066,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1,0,0.038648527,23379 -274071,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.1116512,20272 -274088,O=C(CCOc1ccccc1)NNC(=O)c1ccccc1,0,0.117880546,19816 -274093,CC(=O)Nc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.16958292,16064 -274098,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.18194284,15201 -274108,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.22243723,12570 -274113,O=C(COC(=O)C1CCC1)Nc1ccc(Cl)cn1,0,0.074769415,22450 -274114,COc1ccc(CC(=O)NNC(=O)c2ccccc2)cc1OC,0,0.06538201,22815 -274131,CCOc1ccc(S(=O)(=O)N2CN(c3cccc(C(C)=O)c3)c3nc4ccccc4nc32)cc1,0,0.7604041,607 -274150,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)c1,0,0.06237244,22923 -274159,NC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.028863335,23417 -274196,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.19218467,14532 -274207,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(N(C)C)c3)c2)c1,0,0.3804759,6078 -274216,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(Cl)cc1,0,0.13058457,18877 -274223,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1Br,0,0.37122497,6322 -274232,CN(C(=O)c1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.36309507,6547 -274241,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)n1,0,0.10333305,20791 -274242,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccc(F)cc1,0,0.063568555,22883 -274253,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccc(Cl)cc1,0,0.07680748,22358 -274273,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(N)(=O)=O,0,0.1655732,16342 -274282,CC1CCCC(C)N1C(=O)COC(=O)c1cccs1,0,0.1524882,17303 -274284,O=C(/C=C/c1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21563463,12997 -274288,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.46233916,4164 -274292,COc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.07989865,22209 -274294,Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.426232,4953 -274307,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1,0,0.23376597,11863 -274324,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1F,0,0.11404788,20102 -274325,COc1ccc(C)cc1S(=O)(=O)NNc1nc(C)cc(C)n1,0,0.25357902,10780 -274343,NC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,0,0.1048465,20704 -274344,O=C(OCc1cc(Cl)cc2c1OCOC2)c1cccnc1Cl,0,0.51574504,3227 -274372,Cc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCOCC1,0,0.21571732,12986 -274388,O=C(CSc1ncnc2ccccc12)NC1CCS(=O)(=O)C1,0,0.09802571,21128 -274392,NC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1,0,0.05466113,23139 -274395,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)on1,0,0.14881243,17560 -274403,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,0,0.15886694,16813 -274415,Cc1nn(C)c(C)c1NC(=O)COc1ccc(F)cc1Br,0,0.42495146,4982 -274416,COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.17523272,15672 -274429,Cc1cccc(NC(=O)CNC(=O)COC(=O)C2CC2C)c1C,0,0.07789929,22299 -274446,Cc1csc(=O)n1CCC(=O)N(C)Cc1c(F)cccc1Cl,0,0.18338685,15096 -274459,Cc1cc(C(=O)CN2C(=O)NC(CC(C)C)C2=O)c(C)n1C1CC1,0,0.21139333,13273 -274462,CC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14033902,18221 -274469,NC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.33065674,7535 -274485,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2F)c1C,0,0.399249,5585 -274521,NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1,0,0.082870774,22040 -274524,CC1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(C)C1=O,0,0.059348233,23011 -274529,C=CCn1cnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.10423834,20742 -274547,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccn1,0,0.13229685,18761 -274554,COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1,0,0.046505023,23305 -274598,N#Cc1ccc(C(=O)NC(=S)N2CCN(C=O)CC2)cc1,0,0.094067946,21398 -274609,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.19070274,14633 -274612,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1,0,0.10322236,20795 -274632,CN(C)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.18740325,14838 -274636,COc1cc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc(OC)c1,0,0.5434257,2792 -274640,CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.074342944,22469 -274646,Cc1cc(C)n2nc(SCC(=O)N3CC(C)CC(C)C3)nc2n1,0,0.060110714,22990 -274650,COc1cc(OC)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.25338745,10790 -274656,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1,0,0.13004754,18918 -274661,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C,0,0.15399894,17202 -274663,COc1cc(C)ccc1OCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2068644,13552 -274671,Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3)nc2n1,0,0.073899664,22491 -274675,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)o1,0,0.10280937,20824 -274712,CSc1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.2897609,9107 -274729,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.25311399,10808 -274754,CS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.11831501,19789 -274766,CCCCn1c(N)c(N(C)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.06343154,22885 -274772,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1582531,16870 -274783,COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.2984465,8732 -274789,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.50845855,3332 -274790,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl,0,0.3630137,6549 -274792,CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.13178201,18794 -274805,O=S(=O)(Nc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,0,0.20758891,13496 -274809,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(C)n1,0,0.452537,4362 -274810,COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCC1,0,0.38294235,6011 -274853,C[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc(F)cc1,0,0.079337746,22232 -274854,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.12067438,19630 -274878,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.2091752,13405 -274885,CCCCN(C(=O)C1CCCO1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.084725015,21934 -274910,Cc1nnc(SCC(=O)NC2CCCCC2)n1N,0,0.07025187,22636 -274940,O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.3039495,8484 -274952,Cc1cnc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cn1,0,0.119610436,19702 -274966,O=C(CSc1ncccn1)Nc1ccc2c(c1)OCO2,0,0.13454479,18631 -274967,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)O)C1,0,0.16986202,16048 -274972,O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(Br)cc1,0,0.069699496,22654 -274992,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(N(C)C)cc2)CC1,0,0.10292777,20813 -274993,O=C(O)c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)s1,0,0.33263913,7461 -274996,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.11521859,20010 -274998,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)o1,0,0.17015767,16029 -275000,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,0,0.19526654,14306 -275006,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2F)cc1,0,0.07552741,22419 -275007,CN1CCN(C(=O)CNC(=O)c2cccs2)CC1,0,0.10366401,20771 -275046,COc1ccc(-n2nnnc2SCC(=O)Nc2c(C)n[nH]c2C)cc1,0,0.1921216,14535 -275053,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1,0,0.49821633,3510 -275055,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1,0,0.3047906,8448 -275070,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCC1,0,0.055283066,23118 -275074,CCC(C)Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.040181793,23368 -275083,COc1ccccc1CNC(=O)CN1C(=O)NC(Cc2ccccc2)(c2ccccc2)C1=O,0,0.18914431,14721 -275087,O=C(Cc1ccccc1F)N1CCN(CC(=O)N2CCCC2)CC1,0,0.122727826,19474 -275091,CN(C)c1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.1543535,17165 -275096,CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.17729735,15523 -275103,O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CC1,0,0.10702488,20585 -275109,COC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.10615409,20639 -275113,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.06359092,22882 -275124,O=C(CSc1nnc(NCc2ccco2)s1)N1CCNC1=O,0,0.1582926,16866 -275125,COCc1c(C(=O)OCC(=O)c2ccc[nH]2)oc2ccccc12,0,0.29845566,8731 -275139,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CC(=O)Nc2ccccc21,0,0.1023495,20853 -275153,CNc1snc(C)c1C(=O)OCC(=O)NCc1ccccc1OC,0,0.22653316,12309 -275167,Cc1cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)no1,0,0.4657551,4103 -275168,CC(=O)Nc1ccc(S(=O)(=O)N2CCSc3ccccc32)cc1,1,0.2755786,9694 -275178,CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.19487089,14335 -275180,Cn1cccc1C1CCCN1CC(=O)Nc1ccc(F)c(F)c1F,0,0.27720279,9629 -275194,O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1C(=O)CSC1=O,0,0.13979019,18274 -275203,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Br)s1,0,0.21664435,12939 -275225,NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1,0,0.111767754,20259 -275244,COc1ccccc1S(=O)(=O)N1CCNC(=O)C1,0,0.15302894,17266 -275251,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2ccccn2)CC1,0,0.054629214,23140 -275271,CSc1ncccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07189192,22570 -275280,Cc1nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc(C)c1C,0,0.27180904,9855 -275294,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.17338449,15822 -275307,O=C(COC(=O)c1cccnc1Cl)NCCc1ccc(F)cc1,0,0.113175355,20165 -275313,COc1cc(C(=O)COC(=O)C2CCCCC2)cc(OC)c1OC,0,0.12916477,18991 -275318,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC1CC1,0,0.22393546,12478 -275352,O=C(CSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2032315,13765 -275362,COc1cccc(NC(=O)COC(=O)C2CC2)c1,0,0.06572448,22809 -275373,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.08643959,21831 -275376,Cc1cccc(N2CC(C(=O)Nc3ccccc3N3CCOCC3)CC2=O)c1C,0,0.2710364,9889 -275412,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)o1,0,0.12000672,19673 -275429,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1,0,0.09622054,21250 -275430,CCOc1ccccc1OCCCC(=O)NNC(=O)c1ccc(F)cc1,0,0.16712861,16238 -275438,CC(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)cc1,0,0.20926258,13399 -275444,Nc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O,0,0.20275314,13799 -275450,COc1ccc(OC)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1,0,0.26181826,10367 -275457,Nc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)s2)cc1,0,0.50462383,3389 -275463,CC1CCCC(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)C1C,0,0.14944616,17517 -275467,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.17429942,15755 -275468,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1F,0,0.11178269,20257 -275490,COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC,0,0.21213913,13222 -275504,Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1C,0,0.33220264,7479 -275506,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.090275645,21623 -275514,CCN(C(=O)COc1ccc(C)cc1OC)c1cccc2ccccc12,0,0.645124,1515 -275541,CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06537454,22816 -275544,CN1CCN(S(=O)(=O)c2ccccc2)C(c2ccccc2)C1,0,0.33844405,7263 -275545,CC(C#N)OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.20962967,13380 -275547,Cc1nc(Cc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)cs1,0,0.1525584,17301 -275554,CCOC(=O)CN(C(=O)COC(=O)C1=NNC(=O)CC1)c1ccc(F)cc1,0,0.07248738,22543 -275566,CCc1nc2ccccc2c(C(=O)OCC(=O)NC2CCCC2)c1C,0,0.21152996,13267 -275579,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2ccccc2c1,0,0.26547587,10167 -275586,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC)cc2OC)c1C,0,0.44267538,4593 -275601,O=C(COc1ccc(-c2nnco2)cc1)NC1CCS(=O)(=O)C1,0,0.06514006,22827 -275608,CC1CCCCC12NC(=O)N(CC(=O)OCc1c(F)cccc1Cl)C2=O,0,0.12693411,19151 -275622,CCCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09926785,21056 -275648,O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07665383,22368 -275656,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.40837163,5346 -275659,COc1ccc(CCNC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.062067717,22930 -275661,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1OC(F)F,0,0.09266815,21468 -275664,CCOc1cc(C(=O)OC(C(=O)NC(=O)NC)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.053876664,23156 -275673,Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.38867414,5868 -275676,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.088046685,21739 -275684,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.21965806,12747 -275693,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.10873073,20457 -275700,O=C(CNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)CCC2,0,0.21756656,12871 -275703,COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1F,0,0.20849603,13436 -275706,CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09467586,21358 -275708,CC(C)(CNS(=O)(=O)c1cccs1)N1CCOCC1,0,0.16164225,16632 -275713,CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2cc(C)oc2C)c1C,0,0.65007114,1458 -275736,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NC1CCCCC1,0,0.114993446,20021 -275747,CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncc(C)s3)CC2)cc1,0,0.18341336,15092 -275755,Cc1cccc(OCc2nnc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.14767195,17660 -275764,CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.070402354,22630 -275767,O=C(COC(=O)c1c(Cl)cccc1Cl)NC1CCCCCCC1,0,0.111386046,20295 -275781,CCC(=O)c1ccc(OCC(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1,0,0.1839025,15054 -275786,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.14946331,17515 -275796,CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.29530922,8859 -275799,Cc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.19745131,14170 -275803,Cc1ccccc1C(=O)NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1474313,17677 -275814,Cc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)nn12,0,0.21078542,13314 -275817,NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1,0,0.40139514,5520 -275820,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2N)CC1,0,0.15624449,17044 -275821,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1,0,0.17372422,15799 -275867,CC1CCN(C(=O)COC(=O)Cn2cnc3ccccc32)CC1,0,0.04328454,23340 -275871,O=C(Oc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.22060439,12674 -275873,COc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.10600128,20646 -275883,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CC2OC(=O)c3ccccc32)c1,0,0.14353198,17972 -275887,O=C(O)CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-],0,0.18316542,15119 -275897,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC(C)C2C)c1,0,0.07413648,22479 -275903,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F,0,0.22803052,12221 -275909,COc1cccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1OC,0,0.15300049,17270 -275916,COc1ccccc1CNC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.1262088,19208 -275930,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1,0,0.12851647,19036 -275940,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1,0,0.2578263,10599 -275959,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Nc1cccc(C(F)(F)F)c1,0,0.23224318,11960 -275978,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)OCO2,0,0.08582315,21870 -275988,Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(C)c1=O,0,0.107648805,20543 -276002,COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1,0,0.1768122,15564 -276037,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)o1,0,0.36022255,6631 -276051,COc1ccccc1N(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23628822,11722 -276055,COc1ccc(OC)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.069966204,22647 -276057,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1,0,0.3949096,5712 -276066,CC1CCCCC1NC(=O)COC(=O)COc1ccccc1F,0,0.059980795,22998 -276082,O=C(CSc1ncccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.083362326,22006 -276088,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.07784835,22301 -276104,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,0,0.13630985,18518 -276113,CNC(=S)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.39203823,5779 -276116,O=C(Nc1nncs1)c1cc(-c2ccco2)nc2ccccc12,0,0.4411427,4628 -276117,CN(Cc1ccccc1)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.13423966,18648 -276125,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc2c(c1)OCO2,0,0.11119003,20307 -276139,NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.050122622,23235 -276142,Nc1nc(SCC(=O)Nc2ccc(Br)cc2Br)n[nH]1,0,0.2914522,9046 -276144,COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc([N+](=O)[O-])c1,0,0.14985904,17493 -276152,CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)C1CCCCC1,0,0.08024751,22192 -276181,COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl,0,0.20237088,13826 -276199,CC1CCCCN1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.089554295,21658 -276205,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNc1cccc(C(=O)O)c1,0,0.1261413,19215 -276213,COc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cccs1,0,0.52868235,3012 -276253,O=C(NCCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cl,0,0.07024397,22637 -276272,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.11522055,20009 -276277,O=C(NNC(=O)c1cccc(Cl)c1)NNC(=O)c1cccc(Cl)c1,0,0.27947113,9523 -276286,Cc1cc(NC(=O)CSCC(=O)NC(C)c2ccccc2)no1,0,0.09756033,21162 -276324,Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3Cl)c2c1=O,0,0.6101598,1874 -276329,COCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.050486594,23229 -276334,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.38547495,5949 -276355,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCCCC1,0,0.12569866,19246 -276372,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O,0,0.28604394,9246 -276391,CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccccc2F)cc1,0,0.109110646,20429 -276396,COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1,0,0.09866589,21078 -276398,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccc(Cl)c1,0,0.315128,8066 -276411,O=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.18126155,15258 -276433,Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C,0,0.2751161,9719 -276442,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC(=O)C1COc2ccccc2O1,0,0.31894737,7930 -276469,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1,0,0.17058553,15987 -276478,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccncc1,0,0.17888865,15418 -276487,O=C(CNC(=O)c1ccccc1)NCCCSc1ccccc1,0,0.11921832,19729 -276493,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCc2ccccc21,0,0.3540015,6819 -276500,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccc(Cl)cc1,0,0.26589042,10151 -276517,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.122792125,19464 -276518,COc1ccc(CCC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc1,0,0.15217158,17328 -276527,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1OC(F)F,0,0.08572879,21875 -276536,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.21669504,12935 -276544,O=C(COc1ccc2c(c1)OCO2)NCc1cccs1,0,0.12347868,19405 -276553,CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc2ccccc2[nH]1,0,0.084855705,21929 -276572,Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.0725697,22539 -276586,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C2=O,0,0.07217833,22552 -276592,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.23700006,11682 -276597,Cn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccc(F)cc1,0,0.11387876,20114 -276601,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.25558224,10694 -276605,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.07816565,22288 -276611,Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1C,0,0.46831697,4047 -276614,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1379955,18408 -276618,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.11378631,20117 -276631,COc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1,0,0.17973962,15368 -276634,CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1,0,0.055069942,23127 -276637,Cc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.05521068,23123 -276641,N#Cc1ccccc1OCC(=O)NNC(=O)CCC1CCCC1,0,0.11141876,20291 -276643,Cc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.12044889,19646 -276657,Cc1ccc(C(=O)NCC(=O)NCc2ccc(Cl)cc2)s1,0,0.22041424,12694 -276658,COc1cc(C(C)=O)ccc1OCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.119964406,19676 -276677,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NC(=O)NCc1ccccc1,0,0.17202221,15897 -276687,Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1,0,0.14300552,18008 -276704,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccco1,0,0.13867682,18356 -276721,COc1cc(CC(=O)OCC(=O)N(C)C2CCCCC2)cc(OC)c1OC,0,0.1286076,19033 -276725,CC(C)c1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.23541448,11771 -276733,C=CCSc1nnc(-c2cccc3ccccc23)o1,0,0.27413663,9766 -276734,C=CCNc1oc(-c2cccc(F)c2)nc1C#N,0,0.35069683,6905 -276747,COC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C)cc3)o2)c1,0,0.311153,8226 -276769,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1,0,0.10204916,20878 -276796,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,1,0.6329756,1639 -276798,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,0,0.5937331,2088 -276810,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.20129333,13900 -276814,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.23324835,11891 -276816,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.20448221,13703 -276827,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.06676638,22760 -276834,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cn3cnnn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.07022789,22638 -276842,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(=N)N1CCCC1CCCC1,0,0.36615074,6474 -276852,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.48202035,3797 -276862,COc1ccc(CNC(=O)Cn2cnc3c(SC)nc(N)nc32)cc1,0,0.31265527,8151 -276886,COCCCNC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.10594495,20647 -276953,COc1ccc(-c2coc3cc(OC(C)=O)c(OC)cc3c2=O)cc1,0,0.5501364,2683 -276959,CC(=O)OCCC(C)C,0,0.2204909,12688 -276980,CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)CO1,0,0.36984807,6365 -276984,COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.24124156,11437 -276985,COCCn1nnnc1CN(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.19765383,14149 -276986,COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C,0,0.24634984,11164 -277016,Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13096024,18849 -277046,O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1OC(F)F,0,0.23466358,11816 -277055,Cc1ccc2c(c1)C1C[N+](C)(CC(=O)c3ccccc3)CCC1N2C(=O)c1ccccc1Cl,0,0.5713125,2366 -277071,COc1cc(C(=O)OCCNC(=O)c2cccnc2)cc(OC)c1OC,0,0.19952656,14014 -277072,COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.27333346,9805 -277075,O=C(c1cc2c(s1)CCCC2)N1CCN(CCO)CC1,0,0.19236235,14512 -277108,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,0,0.22534989,12382 -277141,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.21906352,12786 -277144,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1,0,0.12101062,19597 -277171,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1,0,0.15975875,16758 -277172,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1,0,0.14353123,17973 -277184,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.16504414,16390 -277185,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.16198067,16605 -277189,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.17355776,15812 -277191,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,0,0.18780677,14811 -277197,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.16607592,16303 -277199,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,0,0.20274392,13800 -277205,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.0802415,22193 -277220,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.15319937,17253 -277234,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.17997892,15347 -277243,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.3068347,8374 -277255,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.08541989,21890 -277261,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1512408,17397 -277265,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1,0,0.117254734,19867 -277270,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11223791,20231 -277295,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.09486219,21347 -277305,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1,0,0.10426359,20738 -277311,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)NC(C)C,0,0.1200362,19669 -277325,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.111611515,20275 -277328,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1,0,0.10423828,20743 -277332,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1,0,0.10392572,20763 -277348,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1,0,0.17050229,15992 -277362,COCCn1nnnc1C(CC(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.11114086,20312 -277364,CC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1,0,0.23006634,12097 -277365,Cc1[nH]nc2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.28241783,9392 -277368,CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N,0,0.7035998,967 -277389,CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC,0,0.15239991,17308 -277427,CCCCN(C)C(=O)C1CCN(CCCc2ccccc2)CC1,0,0.14583045,17804 -277435,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1,0,0.5946461,2073 -277436,COC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1,0,0.122984014,19446 -277449,CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.5257142,3062 -277477,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1)NC1CCCCC1,0,0.06882675,22690 -277490,Cc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2,0,0.25802597,10585 -277493,COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c2ccc(F)cc2)cc1,0,0.5147216,3238 -277512,COc1ccc(Nc2nc(C(=O)NCCCN3CCOCC3)cs2)cc1,0,0.18105316,15271 -277515,O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.14442065,17893 -277518,COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O,0,0.18940274,14700 -277525,CCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1,0,0.15614727,17051 -277526,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C,0,0.3847227,5971 -277550,CCCCCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.11504956,20019 -277556,O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCC1,0,0.41846472,5115 -277569,CCOC(=O)c1oc2ccc(CNCCO)c(Cl)c2c1C,0,0.56445915,2475 -277591,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24556758,11203 -277592,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3449451,7065 -277602,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.2216105,12622 -277605,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.22987491,12107 -277627,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(CC)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.1330478,18711 -277633,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.12464659,19323 -277637,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.051812086,23198 -277662,COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.066179216,22784 -277674,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.16530958,16360 -277682,COCCCNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.12400629,19372 -277683,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.105891995,20650 -277695,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.16927779,16077 -277722,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)[C@H](O)C[C@]34C)C1CC[C@@H]2O,0,0.46815357,4054 -277729,C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)[C@H](O)CC12,0,0.54982215,2692 -277744,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC[C@H]2O,0,0.43383878,4783 -277753,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)OCC)c1C,0,0.5670003,2433 -277756,CC(=O)N1CC2(CC(=O)OC(C)C)CN(C(C)=O)CC(CC(=O)OC(C)C)(C1)C2=O,0,0.11013965,20369 -277768,COc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC,0,0.15140162,17380 -277776,CC(C)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.41791487,5131 -277795,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,0,0.10405573,20752 -277818,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.15600011,17057 -277824,O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1Cl,0,0.22769517,12248 -277827,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccccc1O,0,0.5215273,3135 -277848,CCN(CC)C(=O)c1sc(NC(=O)Cc2cccs2)c(C#N)c1C,0,0.33785537,7279 -277856,CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,1,0.3468136,7020 -277862,CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1,0,0.20945439,13387 -277865,C[C@]12CCC3C(CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.4054064,5415 -277866,C[C@]12CCC3C(CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)C1CCC2=O,0,0.41083995,5288 -277882,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.43383878,4784 -277886,CC(=O)[C@@]1(O)CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.43885753,4678 -277890,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)[C@@H]2O,0,0.501917,3438 -277891,C[C@]12CCCCC1=CC(=O)C1C2CC[C@@]2(C)C1C[C@@H](F)[C@@H]2O,0,0.6288696,1682 -277907,C#C[C@]1(O)CCC2C3CC=C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.80073357,396 -277921,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.10336358,20789 -277931,COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1,0,0.2922863,8991 -277940,COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C,0,0.16916916,16089 -277948,CCCS(=O)(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.082303,22084 -277951,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1,0,0.14005835,18245 -277976,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1,0,0.20592608,13610 -277991,O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccc(Cl)cc2)CC1,0,0.28479195,9303 -277994,CCn1nnnc1SCC(=O)Nc1cc(OC)cc(OC)c1,0,0.14511345,17848 -277998,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.23150522,12010 -278012,O=C(NC1CCCCC1)C1CCN(c2cnccn2)CC1,0,0.19035774,14657 -278024,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)cc1,0,0.114966616,20023 -278027,Cc1ccc(F)cc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.19987172,13987 -278038,CSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O,0,0.2903627,9087 -278068,CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1,0,0.37235206,6297 -278069,COc1cc(NC(=O)N2CCOCC2)cc(OC)c1,0,0.084604375,21943 -278078,Cc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.578419,2275 -278084,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.081819,22115 -278141,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1cccc(F)c1,0,0.21348965,13142 -278208,CCCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O,0,0.36255148,6562 -278211,CC(c1ccccc1)n1cc(C(=O)NCc2ccncc2)nn1,0,0.093168736,21442 -278220,CCC(=O)Nc1nc(CC(=O)Nc2ccccc2)cs1,0,0.13235493,18760 -278221,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)c1,0,0.25793743,10592 -278227,COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1,0,0.6215887,1760 -278236,O=C(NCC1CCCO1)c1ccc(Cl)c(F)c1F,0,0.15097141,17422 -278238,COc1cc(OC)cc(-c2nnc(SCc3c(F)cccc3Cl)o2)c1,0,0.51776594,3194 -278243,CCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.28713545,9201 -278270,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.24131499,11431 -278299,Oc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.7391465,746 -278319,CN(C)C(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.17054103,15989 -278323,O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccccc2Cl)cc1,0,0.2293021,12143 -278337,COCCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1ccco1,0,0.12523858,19282 -278353,COc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1,0,0.16371718,16485 -278356,O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.205636,13623 -278358,CCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.16321869,16524 -278359,Cn1c(-c2ccc(Cl)cc2)cnc1N,0,0.3308185,7529 -278412,CCc1nnc(NC(=O)c2ccc(COc3ccccc3)o2)s1,0,0.3775281,6161 -278425,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1,0.6554588,1394 -278426,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.38473266,5969 -278430,NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O,0,0.3319202,7487 -278454,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,1,0.7557507,646 -278455,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,0,0.58777124,2176 -278463,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC,0,0.58276725,2227 -278469,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1,0.8064815,369 -278510,CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N,0,0.2069445,13543 -278528,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,0,0.23272161,11926 -278537,COc1ccc(C2(CCN)CC(C)N(C)CC2C)cc1,0,0.22936098,12133 -278551,C#CC1(O)CC(C)NCC1(C)CCC#N,0,0.2197262,12740 -278558,Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1,0,0.3699275,6362 -278573,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN(C)C,0,0.18912388,14726 -278575,CC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)=C(O)C1,0,0.38239685,6023 -278583,C/C(NCCCN(C)C)=C(/C#N)C(N)=O,0,0.12553547,19258 -278587,COC(=O)c1n[nH]c2ccccc12,0,0.16406511,16457 -278594,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCCc1ccccc1,0,0.46026123,4200 -278609,Cc1cc(C#N)c2ccccc2n1,0,0.36032474,6627 -278717,Cc1cc(=O)[nH]c(-n2nc(C)cc2C)n1,0,0.12085317,19614 -278721,C/C(=N\O)c1ccccc1C(=O)O,0,0.12713893,19141 -278725,CCCOc1ccc(C2NC(=O)NC2=O)cc1,0,0.19206074,14538 -278726,COC(=O)N1CN(C(=O)OC)CN(C(=O)OC)C1,0,0.10934936,20414 -278738,CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1,0,0.05499063,23130 -278751,CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2,0,0.33970144,7224 -278761,CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.59793115,2025 -278767,CCC(Oc1ccc2ccccc2c1)C(=O)O,0,0.38366097,5993 -278784,CCOC(=O)c1ccc(NC(=O)C(CC)(CC)C(=O)OCC)cc1,0,0.2580062,10587 -278800,CC(C)Cc1n[nH]c(=O)[nH]1,0,0.21410884,13100 -278805,Brc1cccc(-c2cnc3n2CCCCC3)c1,0,0.3016086,8596 -278806,Cc1c(C)[n+](=O)c2c(n1[O-])CCC2,0,0.26994172,9937 -278807,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)n1,0,0.13660209,18499 -278810,N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCC2,0,0.6171847,1806 -278824,COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1,0,0.31411207,8103 -278831,COc1ccc(CCCNC(=O)CC#N)cc1OC,0,0.12901135,18999 -278848,COC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F,0,0.1989661,14059 -278854,CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.28537434,9276 -278880,Cn1c(Oc2ccccc2NCc2cc(Br)ccc2O)cc(=O)n(C)c1=O,0,0.5620554,2507 -278890,C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.5751963,2311 -278892,CC(/C=C/c1ccc(Cl)o1)=C\C(=O)O,0,0.47124258,3990 -278901,Cn1c(=O)[nH]c2cc(Cl)cnc21,0,0.17471233,15716 -278909,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.15194666,17349 -278911,COC(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C,0,0.2416972,11405 -278916,CC(=O)Nc1cc2c(cc1Br)OCCO2,0,0.25037366,10957 -278917,Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.17500249,15693 -278923,CCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.4813983,3810 -278926,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.47578606,3907 -278972,COc1ccc(CSC2=NCCN2)cc1Cl,0,0.34148124,7170 -278993,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC1,0,0.14007148,18243 -279000,CCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1,0,0.22456153,12437 -279003,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.29082063,9069 -279006,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.15599135,17060 -279014,NC(=O)CSc1c[nH]c2ccccc12,0,0.12629916,19202 -279016,COC(=O)CC1=NC(=O)CS1,0,0.14037095,18218 -279018,CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F,0,0.2408954,11456 -279042,CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N,0,0.71089935,922 -279047,COc1cc(C)nc(N(C)S(=O)(=O)c2ccccc2Cl)n1,0,0.26138815,10395 -279057,O=C(O)Cc1ccc(C(=O)c2cccs2)s1,0,0.23619571,11727 -279065,CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3,0,0.51266545,3273 -279075,CCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4,0,0.20782408,13485 -279077,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.1526704,17290 -279096,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.16691035,16256 -279101,CSc1nc(=NC(C)=O)ss1,0,0.27495337,9728 -279105,CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33061108,7537 -279108,COC(=O)CSC1=NP(=S)(SCC(=O)OC)N2CCCC2=C1C#N,0,0.2260588,12341 -279110,CC1(C)Cc2ccccc2C(=O)N1,0,0.22268987,12551 -279128,CCc1c(C)[nH]c(=S)c(C#N)c1C,0,0.4120021,5264 -279139,Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.45911628,4224 -279141,Cc1ccc(-n2[nH]c(C)c(C=Nc3cc(C)ccn3)c2=O)cc1,0,0.34522384,7060 -279169,CNc1ccccc1-c1nc2ccccc2n(C)c1=O,0,0.50814545,3336 -279176,N/C(CCN1CCCCC1)=N/O,0,0.16765071,16198 -279206,c1nnnn1CCn1cnnn1,0,0.1775462,15508 -279225,CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1,0,0.33388457,7411 -279237,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1,0,0.28725106,9196 -279244,CC(C)C(=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.25601292,10671 -279272,CCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F,0,0.33697724,7300 -279274,CC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1,0,0.14194155,18095 -279275,C=CCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.14254731,18044 -279303,CCN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,0,0.46205187,4168 -279327,CCOC(=O)/N=C(/NC(=O)Nc1ccc(C(=O)OCC)cc1)OC,0,0.17628336,15607 -279337,Cc1ccc(CC2(O)CC(C)N(C)CC2C)c(C)c1,0,0.22722018,12270 -279344,CCOC(=O)c1[nH]c2ccccc2c1N=C(C)N(CC)CC,0,0.34908798,6959 -279377,CCCCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.28053296,9479 -279378,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.48275295,3780 -279383,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCO,0,0.21672271,12932 -279388,Cc1cc(CCC(=O)O)c(C)cc1CCC(=O)O,0,0.14791131,17642 -279406,CCC(=O)N[C@@H]1CC(C(C)(C)NC(=O)CC)CC=C1C,0,0.11875793,19761 -279414,Cc1nc2cc(O)ccc2n1C,0,0.25254488,10838 -279423,CCCOC(=O)CSc1nc(N)c(C#N)c(CC)c1C#N,0,0.39390588,5732 -279424,CN=c1oc2ccc(Cl)cc2cc1C(N)=O,0,0.3595299,6656 -279430,OCCOCCOCCn1c2ccccc2c2ccccc21,0,0.3670102,6445 -279451,Cc1cc(OCC(=O)O)c2ccccc2n1,0,0.18142733,15244 -279472,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCCCC1,0,0.38052148,6076 -279475,O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2,0,0.54496086,2771 -279476,CCCCCOc1ccccc1C(=O)NCC(=O)O,0,0.18078427,15290 -279480,OCc1ccnc2c(O)cccc12,1,0.45475662,4309 -279482,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccncc1,0,0.30131128,8607 -279494,Cc1ccc2nc(N3CCN(C)CC3)[nH]c2c1,0,0.32059216,7870 -279495,CCN(CC)CC(=O)Nc1c(Br)ccc2c1OCO2,0,0.17215842,15890 -279504,Cn1c(CSc2ncn[nH]2)nc2ccccc21,0,0.1730928,15842 -279544,CCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.33895868,7244 -279552,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1cccc(F)c1,0,0.31081983,8238 -279574,Cc1ccc2[nH]c(-c3cccc(N)c3)cc2c1,0,0.75319904,662 -279612,Cc1csc2nc(CSc3ccc(Cl)cc3)cn12,0,0.4624099,4163 -279615,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(NC(C)=O)cc1,0,0.22564988,12366 -279626,COc1ccc(CCN(C)C(=O)N2CCOCC2)cc1OC,0,0.028012546,23420 -279631,CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21,0,0.78192765,489 -279635,CCC(=NCCOc1ccc(Cl)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.3453066,7057 -279636,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1,0,0.13111512,18838 -279646,Cc1nnc(SCC(=O)N2CCOCC2)c2ccccc12,0,0.047908936,23277 -279671,N#Cc1c(/N=C/c2cccs2)sc2c1CCC2,0,0.5098794,3308 -279684,COCCNCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.291628,9034 -279697,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2,0,0.25930542,10520 -279708,CC(NC(=O)Nc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.14505026,17853 -279711,COC(=O)c1c(C)noc1-c1cc(C)on1,0,0.33847135,7262 -279799,CCC/C(O)=C1\C(=O)CCCC1=NC(C)C(=O)O,0,0.11281285,20193 -279808,O=C(O)Cc1ccc2[nH]c3ccc(CC(=O)O)cc3c2c1,0,0.3451317,7063 -279820,COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC,0,0.89040583,83 -279829,CCCCCCn1c(C(C)O)nc2ccccc21,0,0.52490973,3073 -279833,O=c1c2ccccc2ncn1Cc1ccco1,0,0.28130797,9443 -279835,C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,0,0.8687343,131 -279883,CCCc1c(CC)c(=N)c2ccccc2n1C,0,0.36673677,6452 -279926,COC(=O)c1ccc(=O)n(Cc2ccco2)c1,0,0.124113485,19360 -279936,COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.3609486,6610 -279957,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1,0,0.32357082,7765 -279976,CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,0,0.80048114,400 -279979,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,0,0.13475804,18620 -279986,CCCCCCSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.48434907,3747 -280006,CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N,1,0.51801795,3192 -280007,CCOC(=O)C(C)Oc1nc(Oc2ccccc2)nc(N(C)C)n1,0,0.25759158,10611 -280011,CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,1,0.9139465,44 -280026,CCN(CC)CCNC(=O)CCc1nn(C)c(=O)c2ccccc12,0,0.06183553,22937 -280066,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2Cc1ccccc1Cl,0,0.3446285,7077 -280073,CCNC(=O)Nn1c(C)nnc1C,0,0.10905505,20435 -280129,CCN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.4634459,4148 -280195,O=P(O)(c1ccccc1)c1ccccc1O,0,0.33582944,7345 -280218,CCOc1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.29658747,8800 -280234,O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.20758751,13497 -280249,O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NCCCn1ccnc1,0,0.2507194,10944 -280265,CCN(CC)c1nc(C#N)cc(-c2ccc(OC)cc2)n1,1,0.7064063,948 -280294,OC(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1,0,0.52864957,3013 -280307,O/N=C1\CCc2cc(Cl)ccc21,0,0.3021891,8575 -280347,CC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F,0,0.08391718,21982 -280357,CC(=O)c1c(C)n([O-])c2cc(C)ccc2[n+]1=O,0,0.24475929,11252 -280362,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F,0,0.5740813,2331 -280383,CCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1,1,0.27715164,9632 -280390,Cc1cccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)c1,0,0.5817821,2237 -280397,CC(C)(NO)/C(=N/O)c1cccs1,0,0.27865764,9559 -280409,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1,0,0.6257151,1711 -280414,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2)c1,0,0.6002536,2001 -280440,Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,0,0.1835357,15081 -280452,COc1ccc2c(c1)n([O-])c(C)c(C(C)=O)[n+]2=O,0,0.24432513,11273 -280453,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N,0,0.22483297,12416 -280476,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23230475,11954 -280496,CC(C)COC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.11452089,20053 -280506,Clc1ccc(Cl)c(-c2ccc(/C=N/c3ncn[nH]3)o2)c1,0,0.75460064,651 -280529,CP(=O)(O)CCCN,0,0.19230653,14518 -280533,Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2,0,0.36395133,6531 -280540,COC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.12275455,19469 -280553,COc1ccc(OC)c(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.46585697,4101 -280558,CCOC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.11562925,19978 -280570,CCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.08748032,21769 -280614,Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,0,0.39607477,5680 -280621,C=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.5171528,3206 -280628,CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.27846843,9569 -280629,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)o1,0,0.44780388,4484 -280630,CC(C)CCOCC(=O)Oc1ccccc1C(=O)O,0,0.11182823,20253 -280643,Cc1cc(C)c2c(N=CN(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1,0,0.68225014,1150 -280659,COC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1,0,0.23375194,11864 -280669,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C1=COCCO1,0,0.3771313,6169 -280707,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.2531055,10809 -280727,COC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O,0,0.42831984,4908 -280738,O=C(CCN1CCCCC1)Nc1cccc(Cl)c1,0,0.24455987,11262 -280755,CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.36163884,6591 -280756,CCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.33215716,7480 -280757,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1,0,0.48978943,3660 -280784,COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC,0,0.64718753,1496 -280789,CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C,0,0.44642416,4506 -280792,CCCc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.22697984,12281 -280903,CC(C)N=C(NC#N)SCc1ccc(F)cc1,0,0.43271083,4805 -280911,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.1276162,19107 -280932,Cc1cc2c(c(=O)o1)C(CC(C)C)C(C#N)=C(N)O2,0,0.4628453,4157 -280941,COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12,0,0.8720309,123 -280958,CC(=O)Oc1ccccc1C1OC(=O)c2ccccc2N1C(C)=O,0,0.28393933,9334 -280959,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccccc1OC,0,0.59814596,2023 -280980,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2C1=O,0,0.2194061,12764 -280996,COC(=O)C(NC(C)=O)(Nc1ccccn1)C(F)(F)F,0,0.25169474,10878 -281016,COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12,0,0.89302385,78 -281058,C=CCN=C(NC#N)SCC(=O)NCc1ccccc1,0,0.18511018,14978 -281060,COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1,0,0.7201846,862 -281093,COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N,0,0.27904344,9539 -281099,CCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.084418446,21956 -281110,CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1,0,0.47668597,3891 -281121,COc1ccccc1NC(=O)Nc1nnc(C(C)C)s1,0,0.2444281,11271 -281124,CCN(CC)CCOC(=O)c1cccc(OC)c1,0,0.2241481,12462 -281128,CN(C)CCCOC(=O)Cc1ccc(Cl)cc1,0,0.24088392,11457 -281132,CC(NC(=O)c1ccc(=O)oc1)c1ccccc1,0,0.20326011,13763 -281135,COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.6049849,1934 -281151,Cc1cc(N(C)C)nc(SC(C)C)n1,0,0.22564878,12367 -281152,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.22701359,12279 -281155,Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1,0,0.36900192,6385 -281156,c1ccc(SCc2nc3ccccc3[nH]2)nc1,0,0.31204018,8178 -281157,CCOC(=O)/C(C#N)=C(\N)C(C)C(=O)Nc1ccccn1,0,0.16842765,16142 -281160,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OCCN(C)C,0,0.3015193,8598 -281161,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccc1,0,0.20567638,13619 -281169,CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4,0,0.1481924,17613 -281181,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1C=CCCC1,0,0.40992865,5307 -281183,CN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.53514045,2934 -281187,COC(=O)CCC(=O)COc1ccc(OC)cc1C#N,0,0.17645736,15594 -281189,O=C(/C=N/O)Nc1ccc(F)cc1,0,0.27107587,9887 -281231,Cc1cc(=O)oc(C)c1C(=O)NCCc1ccccc1,0,0.2183443,12828 -281252,O=C(O)c1ccc(COCC(F)(F)C(F)F)o1,0,0.15142573,17378 -281255,CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.21613753,12965 -281259,CC1CN(C2CCN(C(=O)COc3ccccc3)CC2)CC(C)O1,0,0.11765784,19839 -281265,CCN(CC)CCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.3163203,8026 -281267,COc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl,0,0.27060288,9912 -281376,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2)cc1,0,0.38719252,5912 -281379,COc1ccc(-n2ncc3c(NC(C)C)ncnc32)cc1,0,0.48398298,3756 -281385,CNc1oc(-c2ccccc2Cl)nc1C#N,0,0.3809446,6063 -281387,CC(C)OCCCNc1ncnc2c1cnn2-c1ccccc1,0,0.29417405,8903 -281394,CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C,0,0.37672988,6178 -281395,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C,0,0.24417777,11278 -281414,CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccccc2)CCO1,0,0.30247542,8560 -281453,COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC,0,0.58200043,2233 -281464,CCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1OC,0,0.23522191,11787 -281471,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O,0,0.15794796,16895 -281538,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCC1,0,0.38621157,5928 -281545,N#Cc1nc(COc2ccccc2F)oc1NCCCn1ccnc1,0,0.4396614,4654 -281554,Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2ccccc12,0,0.0956174,21297 -281568,NC(=O)c1cc(-c2ccccc2)nc(N2CCOCC2)n1,0,0.21495761,13047 -281569,CCCc1cc(-n2ccnc2C)n2c(nc3ccccc32)c1C#N,0,0.5575626,2584 -281574,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.2961803,8823 -281581,Cn1c(=O)n(CCC(=O)O)c2ccccc21,0,0.13527808,18586 -281599,N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccc(F)cc1,0,0.7985821,407 -281610,c1ccc(Oc2cc(-n3cccn3)ncn2)cc1,0,0.23771584,11642 -281621,Cn1cc(Br)c(C(=O)NC2CCCCC2)n1,0,0.21095736,13301 -281623,COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1,0,0.26960588,9954 -281633,O=C(OCCN1CCOCC1)c1ccc2c(c1)OCCO2,0,0.18750298,14831 -281647,CC(Sc1ccc2ccccc2n1)C(=O)O,0,0.26155272,10384 -281677,O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Cl)cc1,0,0.38483518,5965 -281682,COc1ccccc1N/C(N)=N/c1nc(CSc2ccc(C)cc2)cc(=O)[nH]1,0,0.6038981,1950 -281701,CC(/C=N/n1cnnc1)=C\c1ccco1,0,0.3353666,7362 -281703,CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1,0,0.24947622,11015 -281706,Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1,1,0.7624577,592 -281783,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.121455655,19564 -281786,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1,0,0.10822298,20494 -281797,O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1,0,0.26237848,10337 -281805,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccco1,0,0.20834844,13446 -281841,CCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(OCC)cc2)S1,0,0.28761125,9184 -281863,CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21,0,0.45415524,4321 -281875,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Br)cc1)C(C#N)=C(N)O2,0,0.37467712,6231 -281889,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccn1,0,0.1920168,14545 -281890,Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1,1,0.7971425,415 -281914,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)cc1,0,0.19746964,14168 -281928,CCCC1C(c2ccc(OC)cc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,0,0.15109369,17412 -281933,N#CCc1nc2c3c4c(sc3ncn2n1)CCCC4,0,0.5680892,2415 -281934,O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccco1,0,0.16051762,16708 -281942,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC,0,0.27715516,9631 -281959,CN(C)/C=C1/Sc2ccccc2C1=O,0,0.68523246,1125 -281987,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1,0,0.32573783,7688 -282009,COC(=O)COn1c(SCC(=O)OC)nc2ccccc2c1=O,0,0.09805859,21124 -282014,Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.8100992,358 -282049,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccn1,0,0.1450153,17855 -282057,COc1ccc(CCNC2CC(C)N(C)CC2C)cc1OC,0,0.2936155,8931 -282075,COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1O,0,0.47883365,3853 -282086,CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.34055144,7206 -282109,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1,0,0.1457574,17810 -282111,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1,0,0.6908682,1074 -282128,CN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1,0,0.5406528,2841 -282175,CCC(=NCc1ccco1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.17602915,15628 -282211,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2,0,0.16164526,16631 -282216,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12,0,0.20046866,13939 -282219,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.45049712,4410 -282230,CC(C)Cn1nc(NC(=O)C(C)(C)C)c2cc3ccccc3nc21,1,0.7346769,764 -282259,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.52524346,3068 -282263,CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1CC,0,0.20213315,13842 -282271,Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1,0,0.49491364,3568 -282281,CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1,0,0.53134024,2976 -282299,O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccccc1,0,0.664082,1313 -282322,COc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1,0,0.3256841,7691 -282358,COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21,0,0.22932321,12142 -282376,CS(=O)(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.32550827,7699 -282383,CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)CC(C)O1,0,0.43234175,4811 -282384,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.2656646,10161 -282387,Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C,0,0.2624259,10334 -282395,CC1=Nn2c(nnc2-c2ccccc2)SC1,0,0.2067948,13558 -282405,Clc1ccccc1-c1nnc2sc(-c3ccco3)nn12,0,0.34919262,6955 -282421,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.32510072,7711 -282428,Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.11867669,19767 -282439,CCCCn1c(O)c(C(C)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.19815575,14111 -282441,CCCCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.095020324,21335 -282466,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1,0,0.14540115,17832 -282475,C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N,0,0.21239604,13210 -282482,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1,0,0.16551517,16348 -282490,CCC(=NCCO)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.28412357,9326 -282494,COc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1OC,0,0.13576305,18549 -282504,CC(C)C(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.3120162,8182 -282537,CC(C#N)On1c(SC(C)C#N)nc2ccccc2c1=O,0,0.388825,5861 -282547,Cc1cccc(C)c1N1C(=O)C2ON(c3ccccc3)C(c3ccncc3)C2C1=O,0,0.38779157,5897 -282588,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3cccnc3)C2C1=O,0,0.4031496,5481 -282595,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cnccn1,0,0.11791952,19814 -282600,COc1cccc(OC)c1-c1nn2c(-c3ccccc3Cl)nnc2s1,0,0.6660899,1291 -282606,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.27846494,9570 -282614,COc1ccc(CN(C)CCc2ccccn2)c(OC)c1OC,0,0.25181484,10870 -282633,COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.47780955,3869 -282652,CCOc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1,0,0.3259736,7682 -282667,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(Cl)cc1,0,0.39709005,5648 -282675,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.26910296,9974 -282679,OC(Cn1cncn1)c1ccc(Cl)cc1Cl,0,0.3410873,7185 -282688,COc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.39018008,5823 -282702,Cc1ccc(CSc2nnc(-c3ccccn3)n2C)cc1,0,0.18491961,14987 -282707,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.17359994,15806 -282717,Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N2,0,0.303596,8496 -282748,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.20936936,13391 -282772,Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)C(c3cccnc3)C2C1=O,0,0.41523096,5191 -282785,Cn1c(SCc2ccc(F)cc2)nnc1-c1cccs1,0,0.26402545,10244 -282792,CC1=Nn2c(nnc2-c2ccccc2F)SC1,0,0.24137634,11425 -282852,Cc1ccc(C)c(CSc2nnc(CCN)o2)c1,0,0.15843335,16854 -282863,Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3C)c(=O)[nH]c2c1,0,0.418459,5117 -282879,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC,0,0.49044618,3645 -282890,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.10662322,20604 -282899,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccccc1,0,0.19321941,14454 -282906,c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.22174594,12614 -282919,CC(C)(C)C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.2425875,11358 -282939,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1,0,0.2004005,13949 -282947,NC(=O)/C(=N\O)c1ccccc1,0,0.14314468,17999 -282957,CCC(C)c1ccc(O)c(N)c1,0,0.21704735,12908 -282958,COc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1,0,0.57994664,2258 -282961,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,0,0.30779788,8337 -282968,NCCc1nnc(SCc2c(F)cccc2Cl)o1,0,0.1578942,16901 -282982,CC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.18222024,15186 -283004,COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1,0,0.34785372,6997 -283017,CCCC(C)C1(CC)C(=O)NC(=Nc2ccccc2OC)NC1=O,0,0.16762954,16199 -283026,CC(C)(C)n1c(O)c(C=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.287114,9202 -283041,CCCCn1c(O)c(C(C)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.0953596,21310 -283065,C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1,0,0.14892511,17551 -283075,CC(CN1CCN(C)CC1)OC(=O)c1ccc(Cl)cc1Cl,0,0.20604196,13602 -283078,CCc1nc(N2CCCCC2)c2oc3ccccc3c2n1,0,0.7087503,929 -283082,COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3ccncc3)cc2c1,0,0.16194874,16607 -283085,CCCCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.095058635,21330 -283087,N#CCCSc1ncnc2c1oc1ccccc12,0,0.43720022,4706 -283115,COc1ccccc1-n1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.2631614,10292 -283184,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1C,0,0.16389921,16474 -283188,CCNc1nc(CC)nc2c1oc1ccccc12,0,0.6445851,1521 -283221,CCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.3247616,7727 -283231,COC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C,0,0.1429316,18018 -283260,COC(=O)[C@H](CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1,0,0.12046635,19644 -283303,CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(Br)c1,0,0.23904382,11557 -283322,COC(=O)[C@H](C)NC(=O)Nc1ccccc1C(F)(F)F,0,0.1050796,20694 -283335,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.19036885,14655 -283366,CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.566042,2449 -283368,CCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C,0,0.56839687,2410 -283380,CC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.12882684,19016 -283396,CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.3879563,5891 -283409,Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.19444585,14365 -283415,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C,0,0.22721678,12271 -283428,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCc1cccnc1,0,0.26033205,10460 -283429,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)(C)C)c1,0,0.3699678,6360 -283437,Clc1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1,0,0.70781684,938 -283548,CC(Oc1ccccc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.15381888,17215 -283549,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1C,0,0.10223385,20860 -283555,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.19358845,14428 -283560,CC(C)Oc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.13368265,18688 -283580,O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C(F)(F)F)s1,0,0.1535101,17237 -283601,N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,1,0.738557,752 -283603,CC1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(C)O1,0,0.12174253,19542 -283606,Cc1cccc(-n2c(O)c(C=NCc3cccnc3)c(=O)[nH]c2=O)c1C,0,0.20175155,13868 -283625,Cc1nc2ccc(F)cc2cc1C(=O)NCC1CCCO1,0,0.3273427,7636 -283635,COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1,0,0.23829316,11602 -283648,c1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1,0,0.52853966,3015 -283660,COc1ccccc1N1CCN(c2ncnc3c2oc2ccccc23)CC1,1,0.7606158,605 -283728,Cc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.44787332,4482 -283730,Cc1cc(C)c2oc(=O)cc(CN3CCOCC3)c2c1,0,0.31500888,8071 -283732,CCC(C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.12615018,19213 -283752,COc1cc(NC(=O)C2CCCCN2)ccc1OCC(C)C,0,0.1811755,15265 -283758,Cc1cccc2cc(COC(=O)c3ccccc3)c(=O)[nH]c12,0,0.23297402,11911 -283769,N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,1,0.96896154,2 -283781,CCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.15019207,17472 -283784,CCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)OC,0,0.1590122,16808 -283794,COc1cccc(CNCCOCCO)c1OC,0,0.19584364,14271 -283812,O=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.51183295,3285 -283829,O=C(COc1ccccc1)N1CCNC1=O,0,0.09029934,21620 -283857,CCSc1ncnc2c1oc1ccccc12,0,0.43896228,4672 -283864,O=C(CNC(=O)c1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.112882435,20186 -283882,COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1,0,0.50797355,3338 -283885,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.08585282,21865 -283905,Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1,0,0.7523178,669 -283919,CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12,0,0.5011776,3457 -283935,COc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1,0,0.36784765,6426 -283937,COc1ccc(C(=O)OCc2cc3cccc(C)c3[nH]c2=O)cc1,0,0.26825026,10023 -283944,NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1,0,0.5218061,3130 -283959,N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1,0,0.44111472,4630 -283964,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.39991552,5564 -284001,CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1,0,0.13983531,18267 -284004,Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1,0,0.5593682,2551 -284032,COC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C,0,0.17592119,15635 -284045,COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1,0,0.79929626,405 -284088,COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1,0,0.17396283,15781 -284089,N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.97071123,1 -284101,CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.17503431,15691 -284108,COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.47034612,4009 -284124,COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC,0,0.5203622,3152 -284143,COc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.24649718,11156 -284159,CCc1nc2ccccc2n(CC)c1=O,0,0.1814457,15240 -284168,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.45078328,4404 -284173,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1,0,0.13659744,18500 -284180,CSCC[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.12660642,19178 -284204,COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1,0,0.5151326,3232 -284211,CC1(C(=O)CSc2nc3ccccc3s2)CCC(=O)O1,0,0.08954173,21659 -284225,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.08272086,22061 -284226,CCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1,0,0.46255857,4161 -284229,CC(=O)NCCC(Cc1ccccc1)c1ccco1,0,0.19112273,14612 -284258,CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12,0,0.2519712,10865 -284260,CCOC(=O)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,0,0.19310854,14461 -284266,Cc1cc(SCC(=O)c2ccccc2)nc(C)n1,0,0.25262243,10833 -284270,CCN(CC)C(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.2141436,13097 -284318,O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1ccccc1,0,0.42936918,4880 -284337,CCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.2886182,9138 -284338,COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCCc2ccccc21,0,0.49460083,3571 -284344,C=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1,0,0.1251452,19289 -284366,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1,0,0.29281217,8957 -284404,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1,0,0.21709235,12904 -284433,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1,0,0.71890455,868 -284434,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.30902538,8301 -284449,COc1ccc(CN2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1,0,0.4410213,4635 -284458,CCOC(=O)CNC(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.17641313,15596 -284479,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC,0,0.16978045,16053 -284480,COc1ccc2[nH]c(=O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1,0,0.2535876,10779 -284484,C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCC(=O)OCC,0,0.13185418,18788 -284487,Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.29833704,8738 -284495,C=C(C)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.13966708,18280 -284502,C=CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1,0,0.19673944,14214 -284533,CCOc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.2849154,9296 -284565,CCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17423221,15763 -284566,O=C1CC(c2ccco2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21,0,0.57091385,2372 -284569,CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F,0,0.10040807,20982 -284579,COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2ccccc2)n1,0,0.5873011,2183 -284600,COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,1,0.40085807,5535 -284605,Cc1ccc(-c2noc(CCC(=O)N3CCCC3)n2)cc1,0,0.13253762,18744 -284620,COc1ccc(OC)c(-n2cnnn2)c1,0,0.1989994,14058 -284628,COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1O,0,0.43892518,4675 -284630,CC1CN(CCc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.19801258,14125 -284638,CCOC(=O)C1CCN(C(C)C(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.25359094,10778 -284644,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1,1,0.87135965,126 -284656,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.20540573,13643 -284685,CC(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COC(C)C,0,0.18345617,15086 -284689,Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.42357937,5009 -284698,CCOCCc1nnc(NC(=O)c2cccc(F)c2)s1,0,0.17889795,15416 -284709,CCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17272204,15859 -284710,COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2Br)c(O)c1,1,0.82373923,294 -284711,Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.32563305,7693 -284715,Cc1cccc(Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.4819502,3800 -284716,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCOCC3)ncc21,0,0.490531,3643 -284727,Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.32843068,7600 -284730,C=C(C)COc1ccc(-c2ncncc2Oc2ccc(OC)cc2)c(O)c1,0,0.66727775,1277 -284752,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O,0,0.5062992,3358 -284753,COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.40558237,5409 -284758,CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.6208756,1769 -284763,Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.2598653,10481 -284769,O=C(c1ccc(F)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.12625475,19205 -284782,C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1,0,0.77141863,550 -284783,CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12,0,0.52746266,3033 -284800,CCOc1cccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)c1,0,0.4792497,3848 -284803,O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1,0,0.30431366,8469 -284814,Cc1cc(-c2nnc3n2N=C(C(C)(C)C)CS3)n[nH]1,0,0.29966873,8673 -284815,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1,0,0.29666924,8796 -284825,CCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1,0,0.081852406,22114 -284834,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc(C)c1,0,0.18525958,14969 -284852,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.13508049,18597 -284869,CC(=O)c1ccc(N2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.13953274,18290 -284873,COc1ccc(Cl)cc1N1C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@H]2C1=O,0,0.59605384,2047 -284884,CCOc1ccccc1C(=O)NCCC(=O)O,0,0.119804345,19688 -284890,COCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21293968,13176 -284919,CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.08875451,21706 -284959,Cc1cc(=O)n(CCC(=O)O)c2ccccc12,0,0.13200904,18782 -284978,COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]23)c1,0,0.6062297,1924 -284980,CCOc1cc(-c2nn3cnnc3s2)cc(OCC)c1OCC,0,0.45626912,4285 -284990,Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(Cl)cc2)n1,0,0.6004461,1997 -285019,COc1cc2c(cc1OC)CN(C(=O)c1ccccc1C(=O)O)CC2,0,0.11089506,20329 -285031,C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1,0,0.3191497,7922 -285040,Nc1ccccc1OCCOCCOCCOc1ccccc1N,0,0.4091952,5320 -285059,NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.21979456,12733 -285067,COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.6251367,1722 -285097,O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCSC1,0,0.3711014,6329 -285114,CCOC(=O)c1ccc(NC(=O)CC2SCCNC2=O)cc1,0,0.117830545,19822 -285126,CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0,0.11164178,20274 -285131,CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19250782,14505 -285135,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)o1,0,0.45195848,4378 -285157,NC(=O)C1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.1743011,15754 -285179,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1,0,0.18284601,15139 -285209,COc1ccccc1NC(=O)c1sc2nc(-c3ccco3)ccc2c1N,1,0.87862253,111 -285211,COC(=O)COc1nsnc1N1CCOCC1,0,0.0883789,21727 -285218,Cc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.26598015,10145 -285229,CSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.3284427,7598 -285236,COCCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.1025153,20840 -285242,CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3Cl)nc2n1,0,0.47377756,3951 -285247,C=C(C)CC1N(c2cccc(OC)c2)C(=O)[C@@H]2C(C(=O)O)[C@H]3C=C[C@@]12O3,0,0.15947896,16778 -285250,COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C,1,0.5460998,2752 -285263,COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2C1c1ccc(O)cc1,0,0.31511673,8067 -285280,CCN(CC)CCNCc1ccc(-c2ccc(Cl)cc2)o1,0,0.527092,3038 -285281,Cc1c(OCc2nn[nH]n2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.42893738,4894 -285284,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21,0,0.56127214,2524 -285290,Cc1cc(O)cc(=O)n1Cc1ccco1,0,0.2403988,11487 -285300,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1,0,0.44313988,4583 -285307,CCC(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.2068761,13551 -285311,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC,0,0.37938723,6108 -285317,COc1ccc(Cn2c(-c3ccco3)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.5090914,3321 -285321,COc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1OC,0,0.28074557,9467 -285336,O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)ncc21,0,0.36423206,6525 -285337,COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc(OC)c1OC,0,0.42518055,4977 -285342,CCn1c(C)cc2c(c1=O)C(c1ccccc1Br)C(C#N)=C(N)O2,0,0.55324686,2640 -285353,Cc1cc(-c2ccccc2C(=O)O)on1,0,0.11221094,20235 -285367,Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)n1,0,0.2634013,10280 -285378,C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O,0,0.15108383,17414 -285394,c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.35732424,6728 -285395,CC(=O)Cn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17636739,15600 -285402,O=c1c2ccccc2oc2nc(-c3ccco3)n(Cc3ccccc3)c(=O)c12,0,0.49426335,3579 -285408,CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.24684393,11140 -285411,COCCOC(=O)c1c(C)oc2ccc(OC(=O)N(C)C)cc12,0,0.24378793,11299 -285415,CCc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.45602623,4286 -285439,COC(=O)Cc1c(C)c2c(OCc3nn[nH]n3)cc(C)cc2oc1=O,0,0.17372556,15798 -285440,CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12,0,0.19809112,14117 -285496,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C,1,0.72884035,801 -285499,CCCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.3987875,5604 -285512,CCOC(=O)N1CCN(c2ncnc3c2oc2nc(C(C)C)c4c(c23)CCC4)CC1,0,0.66167426,1340 -285517,CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.6588411,1364 -285534,Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3,0,0.26531896,10179 -285538,COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21,0,0.41626385,5167 -285545,Cn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21,0,0.41254193,5244 -285548,CCc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.46802914,4060 -285549,COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)[nH]n2c1=O,0,0.27508947,9721 -285562,O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1cccc(F)c1,0,0.3991392,5589 -285575,CCCCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.31738493,7982 -285594,COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2C1c1cccc(O)c1,0,0.3340057,7407 -285602,COc1cccc(CNCCSc2nnnn2C)c1,0,0.14103892,18165 -285622,NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.14248288,18053 -285628,CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.19741379,14174 -285642,CC1CCN(CCc2nc3cc(NC(=O)Nc4ccccc4)ccc3n2C)CC1,0,0.5486315,2704 -285651,FC(F)(F)c1nnc2sc(-c3ccncc3)nn12,0,0.21674031,12930 -285663,Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2,0,0.3078688,8333 -285721,Clc1ccccc1CN1CCc2sccc2C1,0,0.36774498,6428 -285726,O=C(O)CCCCCNC(=O)CCn1nnc2ccccc2c1=O,0,0.025388675,23423 -285740,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2ncnc2N1,0,0.37906113,6119 -285743,CCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.24810389,11083 -285769,COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1,0,0.5654091,2456 -285775,CCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.23830406,11601 -285785,Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1,0,0.56661123,2443 -285786,CCCCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21,0,0.2781237,9585 -285801,O=C(O)CCc1nc(-c2ccccc2Cl)no1,0,0.13250892,18745 -285808,COCc1nc2ccccc2n1Cc1ccccc1Br,0,0.39977574,5566 -285814,Cc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.43817803,4690 -285825,Oc1ccc2[nH]ccc2c1,0,0.23738106,11666 -285830,COc1ccc(-c2cc(=O)oc3cc(OCc4nn[nH]n4)ccc23)cc1,0,0.5064445,3357 -285852,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1OC,0,0.5506992,2673 -285861,CCCCCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O,0,0.23245879,11946 -285863,O=C(O)CCCCCNC(=O)CCn1cnc2ccccc2c1=O,0,0.051744908,23200 -285901,Cc1cccc(-c2noc(CCC(=O)NCc3ccccc3)n2)c1,0,0.20903727,13412 -285903,Cc1ccnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.14763781,17662 -285930,COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC,0,0.5917579,2122 -285955,CCn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21,0,0.5028521,3419 -285961,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1,0,0.19950226,14019 -285990,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC,0,0.8472201,216 -285991,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1,0,0.8721614,122 -286017,COc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1,0,0.24780026,11097 -286021,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1,0,0.69379634,1045 -286023,CCOC(=O)C1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.43364492,4787 -286058,COc1ccccc1C1CC(=O)Oc2cc(OC)c(OC)c(OC)c21,0,0.5562815,2604 -286060,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,0,0.670698,1250 -286090,Cc1ccc(C(C)C)c2oc(=O)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c12,0,0.8887545,86 -286110,C[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,0,0.72019416,861 -286114,CCOC(=O)/C=C1\CC(C(=O)OCC)Oc2ccccc21,0,0.23537418,11777 -286133,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,0,0.650757,1444 -286137,Nc1ccc(Sc2ccc(N)cc2)cc1,0,0.66305923,1323 -286146,CCc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N(C)C,0,0.2380479,11621 -286158,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.124014005,19371 -286160,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC,0,0.4324871,4809 -286165,Cc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1,0,0.6015067,1986 -286176,Cc1ccc(C(=O)NC(Cc2ccccc2C(F)(F)F)C(=O)O)cc1,0,0.28283665,9374 -286207,COc1cc(CCC(N)c2cccc(O)c2)cc(OC)c1OC,0,0.48414567,3751 -286217,Cn1cnc2c(cnn2C)c1=N,0,0.2152987,13027 -286221,Oc1ccccc1C=NNc1nc2ccccc2s1,0,0.7965647,418 -286223,CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1,1,0.78940815,450 -286254,CC12CCC(C(NC(=S)NN)C1=O)C2(C)C,0,0.25030085,10965 -286262,COc1cc(C(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.54469556,2775 -286276,C=CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1,0,0.337314,7293 -286279,O=C(O)CCCC1(C(=O)O)CCCC1,0,0.13096893,18848 -286315,C=CCn1c(C)cc(C(=O)CSc2nnc3n(CCC)c(=O)c4ccccc4n23)c1C,0,0.37167215,6309 -286323,COC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.18319689,15117 -286326,COc1cc2nncc(SC)c2cc1OC,0,0.314783,8080 -286329,c1ccc(NCCc2ccccn2)cc1,0,0.20080885,13928 -286373,CC1=CC(C)(C)NC(=S)N1c1ccc(Cl)cc1,0,0.3128914,8147 -286375,COc1cccc(-c2c(C(=O)O)cc(O)c3ccc(OC)cc23)c1,0,0.5175191,3200 -286404,CN1CC(Br)C(=O)NC1=O,0,0.23078245,12052 -286418,CSc1nc(N)nc2c1ncn2Cc1ccccc1,0,0.3553702,6785 -286419,CC(C)Cn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.3227317,7804 -286433,c1ccc(CCc2cccnc2)cc1,0,0.25302455,10812 -286436,CN(CCc1ccccn1)c1ccccc1,0,0.16967052,16061 -286469,CC(CCc1ccccn1)C(=O)c1ccccc1,0,0.15850867,16848 -286491,N#CC1(Nc2ccc([N+](=O)[O-])cc2)CCCC1,0,0.29364863,8924 -286539,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)C(=O)OCC,0,0.18632318,14914 -286541,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.124261096,19346 -286544,COCCCNC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.07355652,22499 -286552,Cc1ccc(NC(=O)c2ncn(CC(=O)NCC(C)c3ccccc3)n2)cc1C,0,0.13816299,18393 -286578,O=C(Nc1ccccc1)Oc1cccc2cccnc12,1,0.4838741,3758 -286626,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O,0,0.18867496,14755 -286632,NCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.24224846,11377 -286634,CN[C@H](C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](C)OCc1ccccc1,0,0.16866204,16133 -286636,CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.15549816,17088 -286644,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccccc1OC(F)F,0,0.3208789,7863 -286651,Cc1c(Cl)cccc1NC(=S)C(=C([O-])c1ccc(Cl)s1)[n+]1ccccc1,0,0.51911426,3170 -286733,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.21142064,13272 -286739,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1,0,0.26944995,9960 -286756,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.13273671,18727 -286760,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O,0,0.14440134,17894 -286761,Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.10799216,20511 -286783,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07920878,22236 -286805,CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.45632803,4282 -286829,COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C,0,0.36839792,6411 -286836,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.21923198,12778 -286853,CCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1,0,0.19459951,14355 -286877,CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21,0,0.3803803,6082 -286885,Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl,0,0.7579375,624 -286913,Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1,0,0.17833479,15455 -286917,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccc(C)cc4)CC3)nc21,0,0.26667005,10103 -286935,CCCCCCN(C(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.23686863,11687 -286996,COc1cc2c(cc1OC)[C@@H](NC(=O)C(C)C)[C@H](OCc1ccccc1)C2,0,0.25280622,10821 -287024,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc4cc(OC)ccc4c3)O2)C(=O)NC1c1ccc(OC)cc1,1,0.5261218,3059 -287046,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.10229306,20856 -287050,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccccc1,0,0.30524457,8434 -287051,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccccc1,0,0.23858362,11590 -287073,CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)c1ccccc1S2=O,0,0.35832766,6692 -287076,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(Br)cc1F,0,0.23187187,11983 -287097,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.2330743,11903 -287101,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.17040682,16003 -287106,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.13332003,18699 -287107,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.1451333,17845 -287113,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,1,0.5890897,2154 -287117,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.14445697,17891 -287142,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07821918,22282 -287147,CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C#N)C1c1cccnc1,0,0.6682278,1267 -287163,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13610722,18527 -287170,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.108484656,20470 -287178,CCN(CCCNC(=O)COc1cc(=O)n(CC)c2ccccc12)c1ccccc1,0,0.21783052,12859 -287207,CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCOC)cc21,0,0.08391104,21983 -287208,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1cccn2c(=O)c3ccccc3nc12,0,0.9048556,55 -287227,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccccn2)CC1,0,0.15589121,17065 -287249,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1,0,0.107372105,20562 -287250,COc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3OC)c(=O)c3ccccc23)CC1,0,0.47194442,3976 -287279,Cc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.16880323,16119 -287280,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OC)o2)CC1,0,0.1033256,20792 -287312,CC(C)c1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.6115196,1861 -287333,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.17668782,15570 -287372,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.0893793,21668 -287398,COc1cccc(C(=O)c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)c1,0,0.86217254,154 -287404,COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.8615061,158 -287406,OCCOCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.49152303,3630 -287420,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10861358,20464 -287421,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07027833,22634 -287431,COc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.16059399,16706 -287433,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.29612893,8825 -287437,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O,0,0.1573943,16945 -287440,C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O,0,0.16365054,16491 -287455,COc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1,0,0.63474554,1622 -287471,O=S1(=O)CCOC(CO)CN1Cc1ccc(Cl)c(Cl)c1,0,0.0959458,21273 -287472,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1,0,0.24126324,11436 -287493,CCN1Cc2ccccc2-c2ccccc2S1(=O)=O,0,0.38822424,5883 -287534,CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccncc1,0,0.20272802,13802 -287536,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1,0,0.7243825,836 -287542,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1,0,0.6568131,1384 -287545,CC(C)OC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21,0,0.24505834,11236 -287546,CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,1,0.38701546,5918 -287549,CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1,0,0.38763785,5903 -287591,Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,0,0.5541699,2631 -287644,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Cl)cc1,0,0.41638574,5165 -287659,CCNC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.82298976,299 -287660,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(OC)c2)cc1,0,0.11929362,19727 -287694,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(Br)c4)no3)CC2)c1,0,0.5305839,2985 -287696,Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,1,0.52313316,3102 -287698,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1,0,0.5558536,2612 -287707,COc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.91775185,39 -287743,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.36059585,6617 -287749,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.109361395,20412 -287803,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21,0,0.13394777,18669 -287809,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C#N)cc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.072327614,22547 -287815,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21,0,0.105243124,20687 -287816,COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@](C)(C(=O)OC)N23)cc1,0,0.1886446,14759 -287845,CCN1C(=O)[C@H]2[C@H]3CN=C(SC)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.06031445,22981 -287890,CCCN(CC)c1ncnc2[nH]ncc12,0,0.21832393,12830 -287902,N=C1c2ccccc2-c2ccccc21,0,0.5795547,2264 -287907,C=CCOC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.6229366,1751 -287908,Cc1cc(C)c2c(c1)CC(C)(C)CC2=O,0,0.252608,10835 -287914,CC(C)O/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.38569933,5941 -287983,Cc1cccc(Cc2nc3ccccc3[nH]2)c1,0,0.48111954,3814 -287999,O=S(=O)(O)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2,0,0.29501736,8875 -288042,CCC(CC)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.11021613,20365 -288092,O=C(O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.29039553,9085 -288104,CN(C)c1nc2c(cnn2C)c(=O)[nH]1,0,0.18227525,15180 -288106,CCNc1nc(C)nc2c1cnn2C,0,0.262464,10333 -288117,Cc1nc(NCCCN2CCOCC2)c2cnn(-c3ccccc3)c2n1,0,0.38612753,5930 -288134,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1,0,0.3417731,7159 -288157,O=S(Cc1ccc(Cl)cc1)c1ccccc1,0,0.39841208,5617 -288162,COc1ccccc1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.53681374,2905 -288188,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Oc2ccccc2)cc1,0,0.24782741,11094 -288244,CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C,0,0.3416791,7167 -288250,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.13812475,18398 -288259,COc1ccc2c(c1)C(CC(=O)NN)CCC2,1,0.1703669,16006 -288295,Nc1nc2cc(Br)ccc2o1,0,0.38971278,5833 -288321,Nc1nnnn1-c1cccc([N+](=O)[O-])c1,0,0.16705579,16242 -288330,CC(=NN=C(C)c1ccc(O)cc1)c1ccc(O)cc1,0,0.47462234,3931 -288333,O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,0,0.1636946,16488 -288348,COC(=O)c1nc[nH]c1[N+](=O)[O-],0,0.29055426,9080 -288361,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1,0,0.12900117,19000 -288367,O=C1CSc2ccccc2N1,0,0.27682704,9644 -288381,O=C1CSc2cc(Cl)ccc2N1,0,0.32829264,7604 -288386,COc1cccc(C(=O)C(=O)c2cccc(OC)c2OC)c1OC,0,0.3802172,6088 -288406,CCn1c(=S)[nH]c2c(=O)n(C)c(=O)n(C)c21,0,0.21265334,13190 -288438,COc1cc(N)c2ncccc2c1Cl,0,0.51457053,3239 -288454,O=C(O)c1cccc(-c2ccccc2)c1O,0,0.19166392,14576 -288458,O=C(Nc1ccccn1)c1ccccc1,0,0.21869905,12805 -288459,CCOC(=O)c1c[nH]c2c([N+](=O)[O-])cc(OC)cc2c1=O,0,0.3045266,8455 -288462,O=[N+]([O-])c1cccc(N=Cc2ccccc2)c1,0,0.37387684,6262 -288468,O=C1NC(=S)NC1=Cc1ccccc1O,0,0.4632611,4150 -288470,Cc1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.3642399,6524 -288478,Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.5296297,3000 -288484,O=C1NC(=O)C(Cc2ccccc2)(c2ccccc2)N1,0,0.38821766,5884 -288504,COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)oc1ccccc12,0,0.49569836,3560 -288505,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.096753515,21209 -288509,N#CC(=C(O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.7710122,553 -288516,O=[N+]([O-])c1ccc(CC(Cl)c2ccccn2)cc1,0,0.23701692,11681 -288542,CC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1,0,0.36149308,6594 -288545,Nc1ccc2[nH]c(=S)[nH]c2c1,0,0.24540436,11215 -288552,O=C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.079459414,22226 -288553,COc1ccc(OC)c(NC(=O)C(C#N)=Cc2ccco2)c1,0,0.68124366,1158 -288570,CC1(C)COC(c2cc3c(cc2Br)OCO3)OC1,0,0.2910751,9059 -288571,c1ccc(OCCN2CCNCC2)cc1,0,0.18980876,14684 -288589,c1ccc(Cc2nc3ccccc3s2)cc1,0,0.41825092,5126 -288599,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.45958832,4215 -288607,CCOC(=O)c1sc(N)nc1C(F)(F)F,0,0.22278014,12547 -288620,CC(=O)Nc1cccc2cc(O)ccc12,0,0.2927356,8962 -288622,Nc1cccc2cc(S(=O)(=O)O)ccc12,0,0.3171252,7993 -288646,COc1cc(C)cc2c1OC(c1ccccc1)CC2=O,0,0.52826726,3021 -288648,CC(C)c1ccc(C(C(C(=O)c2ccccc2)N2CCOCC2)N2CCOCC2)cc1,0,0.25709668,10628 -288665,CC(C)[C@@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O,0,0.20107524,13913 -288667,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl,0,0.46631542,4093 -288670,N#C/C(=C/c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1,0,0.8402346,235 -288691,Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1,0,0.7385778,751 -288731,Cc1ccc[n+](C(C(=S)NCc2ccco2)=C([O-])c2ccccc2Cl)c1,0,0.35968456,6648 -288751,CC12CCC(=O)CC1CCC1C2C(=O)CC2(C)C1CCC2(C)O,0,0.39083022,5808 -288756,Nc1ccc2ccccc2c1[N+](=O)[O-],0,0.40083647,5536 -288763,COc1cc2[nH]c(O)c(C=O)c2cc1OC,0,0.6135142,1842 -288765,CCOC=C1C(=O)N(C(C)=O)c2cc(OC)c(OC)cc21,0,0.46077216,4189 -288785,O=C(O)CCC1(CCC(=O)O)CCCC(CCC(=O)O)(CCC(=O)O)C1=O,0,0.09538534,21309 -288792,CCCCCCCCCCCn1nnnc1N,0,0.39371735,5739 -288801,COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC,0,0.7174839,876 -288815,COc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1,0,0.3684372,6410 -288846,CC(C)(C)S(=O)(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@@H]1CCO,0,0.22051111,12687 -288860,CCOC(=O)c1cc2c(c(CCO)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2,0,0.24219817,11378 -288888,O=C(CNC(=O)OCc1ccccc1)NC1(C(=O)O)CCCC1,0,0.09166749,21529 -288889,NCC(=O)NCC(=O)NC1(C(=O)O)CCCC1,0,0.077058144,22345 -288893,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(N)ccc1-2,0,0.7775583,517 -288898,Nc1ccc2c(c1Br)Cc1ccccc1-2,0,0.60789144,1905 -288918,Oc1ccc(Cl)cc1C=NN1CCCCCC1,0,0.24531537,11226 -288940,O=C(O)c1ccccc1C=NN1CCCCCC1,0,0.112652935,20201 -288944,O=C1Nc2ccc(C(=O)O)c(O)c2C1=O,0,0.095753275,21287 -288947,Cc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1,0,0.24355225,11310 -288966,O=CNC1c2ccccc2CCc2ccccc21,0,0.56311846,2488 -288982,CC(C)CCC1(CCO)C(=O)N=C(N)NC1=O,0,0.18199562,15200 -288985,O=C1NC(=O)C2(CCCC2)C(=O)N1,0,0.28749338,9186 -288987,CCCC1(CCO)C(=O)NC(=S)NC1=O,0,0.10157802,20902 -288988,CCN1C(=O)NC(=O)C2(CCCC2)C1=O,0,0.1517049,17360 -289006,Cc1n[nH]c2ccccc2c1=O,0,0.16897742,16108 -289008,CN(C)P(=O)(N(C)C)N1CC1,0,0.23199837,11975 -289010,CC1(C)CN=C(c2ccccc2)NC1,0,0.36572158,6490 -289011,O=C(O)C(Cc1ccnc2ccccc12)=NO,0,0.16658218,16277 -289029,CC(=O)OCC(=O)C1(O)CCC2C3CC(F)C4=CC(=O)CCC4(C)C3C(=O)CC21C,0,0.15766256,16924 -289053,O=C1C=C(c2ccccc2)C(c2ccccc2)C1,0,0.4621239,4167 -289063,CC(=O)N1CCc2ccc(N)cc21,0,0.20388523,13730 -289078,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1,0,0.3640637,6528 -289086,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(Cl)c1,0,0.26124346,10407 -289089,S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.26393077,10250 -289093,COc1ccc2c(c1)NP(=S)(c1ccccc1)N2,0,0.4049972,5428 -289112,Cn1ccc2cc(OCc3ccccc3)ccc21,0,0.36201015,6581 -289119,COc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2)cc1,0,0.3232927,7779 -289146,Nc1ccc(CSc2ccc(Cl)cc2)c(Cl)c1,1,0.76965344,561 -289147,Nc1ccc(CSc2ccccc2)cc1,0,0.38902643,5853 -289153,C=CCN(CC=C)C(=O)CCN1CC1C,0,0.31977054,7897 -289176,CCOC(=O)C(C#N)=CN1CCNc2ccccc21,0,0.17941625,15386 -289180,C=CCN(CC=C)CC(=O)Nn1c(C)ccc1C,0,0.2011601,13908 -289200,CCOC(=O)c1cc2nc(OCC)nc(OCC)c2[nH]1,0,0.21035768,13345 -289219,Nc1ccn(C2CCCCO2)c(=O)n1,0,0.1506901,17439 -289234,CC(=O)N(c1cc(C)ccc1C)c1ccccc1[N+](=O)[O-],0,0.35860533,6681 -289236,COc1ccc(N2C(=O)C(=O)N(c3ccc(OC)cc3)P2(=O)N(CCCl)CCCl)cc1,0,0.44195947,4605 -289246,O=c1cc(-c2cccc(F)c2)oc2ccccc12,0,0.6574997,1380 -289249,O=C1C(=O)N(c2ccccc2)P(=O)(N(CCCl)CCCl)N1c1ccccc1,0,0.46175194,4177 -289264,Cc1ccc(CCNc2ncnc(Cl)c2N)cc1,0,0.48819718,3691 -289276,N#Cc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1C#N,0,0.69453424,1038 -289277,C(=Nc1ccccc1)c1ccc[nH]1,0,0.27048713,9916 -289283,CN(C)CC1(C)Cc2ccsc2C1O,0,0.2750934,9720 -289332,COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1,0,0.14129223,18148 -289377,COc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1OC,0,0.6475914,1487 -289384,COc1ccccc1C=NN=C(N)C(N)=NN=Cc1ccccc1OC,0,0.59052837,2139 -289415,CC(C)CN1CC(C)C(=O)N(c2ccccc2)C1=S,0,0.22393948,12477 -289417,O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2,0,0.5956901,2056 -289419,Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O,0,0.7236217,842 -289426,CC(=O)C1(O)CCC2C3CCC4=C(Cl)C(=O)CCC4(C)C3CCC21C,0,0.3279528,7618 -289435,Cc1cn(CC(C)C)c(=O)n(-c2ccccc2)c1=O,0,0.24542159,11211 -289448,O=C(CCCCC(=O)NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0,0.55321366,2642 -289462,CCCCn1cnc2c(SCc3ccccc3F)nc(N)nc21,0,0.6206815,1771 -289468,CN1C(C)(C)CC(=NO)CC1(C)C,0,0.23195644,11978 -289471,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.24213868,11381 -289480,CN(Cc1ccccc1)c1ncnc2[nH]ncc12,0,0.2152448,13031 -289482,CCNc1ncnc2c1cnn2C1CCCO1,0,0.18642716,14903 -289494,Nc1ncnc2c1ncn2C1CCCC(CO)O1,0,0.28074896,9466 -289503,O=C1NCC(Nc2ccc(Cl)cc2)C(=O)N1,0,0.32006103,7888 -289505,Cc1ccc(NC2CNC(=O)NC2=O)cc1C,0,0.28790334,9171 -289510,Cc1ccc(CC2(c3ccccc3)NC(=O)NC2=O)cc1,0,0.38889235,5856 -289511,CC12C=CC(=O)C=C1CC(O)C1C2CCC2(C)C1CCC2(C)O,0,0.4719324,3977 -289572,Cc1cc(C)cc(N2C(=O)C=CC2=O)c1,1,0.8186297,317 -289608,COc1cc(N)c2ncccc2c1Br,0,0.5234009,3099 -289616,CC(O)CNC1c2ccccc2CC1O,0,0.20964457,13378 -289631,c1ccc2sc(N3CCCCC3)nc2c1,0,0.36337116,6544 -289632,O=C(c1ccccc1)N1CCCCC1c1cccnc1,0,0.21021897,13350 -289649,Cc1nn(C)c(=S)[nH]c1=S,0,0.164232,16447 -289674,CN(C)Cc1c(OC(=O)c2ccc(N)cc2)ccc2ccccc12,0,0.66567093,1295 -289702,CNC(=O)Oc1cccc2c1OC(C)(C)O2,0,0.2186581,12810 -289724,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2C)c1,0,0.5301886,2992 -289729,C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br,0,0.29539806,8856 -289911,CCCCN1C=C(C(C)=O)C(=O)CC1,0,0.16312571,16528 -289944,O=[N+]([O-])c1cccc(Cn2cnc3c(=S)nc[nH]c32)c1,0,0.36816514,6416 -289945,Cc1cccc(Nc2c(O)nc[nH]c2=O)c1,0,0.32509038,7714 -289956,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,0,0.40399987,5457 -289967,O=C(Cc1ccccc1)c1ccc(O)cc1,0,0.434831,4761 -289970,O=C(O)Cc1sc(=O)[nH]c1O,0,0.1403467,18219 -289982,O=C1C=CC(=Nc2ccc3c(c2)Cc2ccccc2-3)O1,0,0.8626582,152 -289992,Cn1c(=O)oc2ccccc2c1=O,0,0.26445425,10226 -289994,Cc1nc(N)nc(N)c1Oc1ccc(Cl)cc1,0,0.52507716,3070 -290004,Cc1ccc(Nc2c(O)nc[nH]c2=O)cc1C,0,0.41406044,5212 -290022,CC1CCN(N=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1,0,0.17237113,15878 -290024,O=c1[nH]c2nc(Br)[nH]c(=O)c2[nH]1,0,0.27484632,9735 -290034,O=S(=O)(O)c1ccc(NN=Cc2ccccc2O)cc1,0,0.5501497,2681 -290047,CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12,0,0.2503375,10960 -290068,COc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.45397922,4325 -290069,COc1cc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O,0,0.3512801,6884 -290103,CC(=O)Nc1cc(=O)c2cccnc2[nH]1,0,0.21756043,12872 -290114,Cc1nc2c(=O)[nH]c(=S)[nH]c2[nH]c1=O,0,0.35584757,6771 -290124,CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12,0,0.26779065,10052 -290151,Cc1ccccc1C(=O)N1CC1C,0,0.2101934,13351 -290163,CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.56727785,2431 -290184,O=C(O)C(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O,0,0.2038813,13731 -290187,Cc1ccc(C(=O)C2CC2)c(C)c1,0,0.20320326,13767 -290205,O=C(NN=Cc1cccc2ccccc12)C1CC1,0,0.29567927,8845 -290209,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1CC1,0,0.25125277,10906 -290235,CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2,0,0.5333072,2949 -290239,Nc1ccc2c(c1)C(=O)c1cc(N)c(Cl)cc1-2,0,0.7309532,782 -290240,Nc1ccc2c(c1)C(=O)c1ccc(N)cc1-2,0,0.65046376,1449 -290243,O=C(Nc1ccccc1)OCCOc1ccc(Cl)cc1Cl,0,0.47975695,3835 -290254,Cn1c(=O)[nH]c2c(c(C(=O)O)nn2C)c1=O,0,0.064675465,22844 -290260,CCCCC1C(=O)NN(c2ccccc2)C1=O,0,0.1744043,15740 -290268,COc1ccc(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC,0,0.13638374,18514 -290272,CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,0,0.25678498,10639 -290277,Nc1c(Cl)cc(N=Nc2ccccc2)cc1Cl,1,0.63288337,1641 -290279,O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2,0,0.20093118,13923 -290283,Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br,0,0.21157214,13263 -290284,COc1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.886109,92 -290290,CC1CCCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1,0,0.3279614,7617 -290292,CCOC(=O)c1ccc[n+]([O-])c1,0,0.19040106,14653 -290302,O=C(O)C(Cc1ccccc1N(CCO)CCO)N1C(=O)c2ccccc2C1=O,0,0.21431412,13086 -290313,CC(C)N1CCC(=O)NC1=O,0,0.22621122,12331 -290348,CCCCNC(=O)c1ccccc1C(=O)NC1(C(=O)NCCCC)CCCC1,0,0.15262961,17294 -290354,CC(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.20520487,13659 -290358,CCOC(=O)C1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCC1,0,0.08718952,21782 -290359,O=C(O)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.0863225,21837 -290367,CC(C)N1CCOC1c1ccccc1,0,0.19557203,14284 -290396,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1,0,0.532647,2956 -290405,CN1OC[C@@H]2CN[C@H](c3cccc(-c4cc(Cl)cc(Cl)c4)c3)C[C@@H]21,0,0.49009007,3654 -290410,CS(=O)(=O)N1CCC2CC1c1cc(-c3ccccc3)ccc12,0,0.4016925,5513 -290429,COc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1,1,0.5217033,3131 -290432,CS(=O)(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.25285456,10819 -290435,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.45554817,4295 -290451,COc1ccc(-c2ccc3c(c2)C2CC3CCN2CCC#N)cc1,0,0.5560043,2608 -290453,COCC(=O)N(C)[C@H]1C[C@H]2c3cc(-c4ccccc4)ccc3CCN2C(=O)[C@H]1[C@H](C)O,0,0.18293004,15136 -290459,COCC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12,0,0.53093296,2981 -290474,COc1ccc(-c2ccc3c(c2)C2CC3CCN2Cc2ccc(OC(F)(F)F)cc2)cc1,0,0.8628674,151 -290476,CN1OC[C@@H]2CN[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.46919486,4030 -290508,CC(=O)Nc1ccc(S(=O)(=O)O)c(OC(C)=O)c1,0,0.13731588,18459 -290519,CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,0,0.1788391,15423 -290529,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,0,0.15767753,16921 -290530,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,0,0.18213388,15192 -290537,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.26062936,10445 -290541,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)C(=NC3CCCCC3)N21,0,0.19047137,14647 -290567,Cc1cn(CC(=O)NCc2ccccc2)c(=O)[nH]c1=O,0,0.07352416,22503 -290576,COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC,0,0.076109484,22386 -290581,Cc1cn(CC(=O)NCC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.048704565,23259 -290597,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.22392176,12480 -290609,COc1ccc(OC)c(/C=C/c2ccnc3ccccc23)c1,1,0.91300684,45 -290625,COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1,1,0.5037699,3404 -290632,CC(N)C(=O)NC(CO)C(O)C(N)C=O,0,0.18690641,14866 -290648,CCSC(=O)N1c2ccc(OC)cc2C=CC1C#N,1,0.2745311,9749 -290692,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(C)cc2)[C@H]1c1ccccc1Br,0,0.3353887,7360 -290696,O=[N+]([O-])c1ccc(COc2cccc(CN3CCCC3)c2)cc1,0,0.47031605,4010 -290701,O=[N+]([O-])c1cccc(COc2ccc(CN3CCCCC3)cc2)c1,0,0.57591194,2302 -290705,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCOCC2)c1,0,0.32428202,7740 -290749,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1,0,0.15092361,17426 -290752,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.19528499,14301 -290779,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S,0,0.642022,1541 -290782,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2CC(C)C)cc1,0,0.44385645,4558 -290832,Cc1cc(C=O)c(C)c2c1[nH]c1ccccc12,0,0.7690109,563 -290842,COc1ccc(B(O)O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.16815953,16165 -290845,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(B(O)O)c1,0,0.34682304,7019 -290867,COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2N=O)cc1,0,0.28165284,9427 -290868,CC1C(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1,0,0.29183814,9022 -290886,C=C(CN(C)C)C(=O)c1ccc(C)cc1C,1,0.3229335,7794 -290900,O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.6839667,1132 -290922,Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.41522723,5192 -290956,N#Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nn(CCO)c1=O,1,0.72600776,819 -290958,O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21,0,0.6967735,1022 -290970,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.084131755,21969 -290974,NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,1,0.38235024,6025 -290979,Cc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,1,0.5116308,3290 -290984,NC1=C(Br)C(=O)c2ncccc2C1=O,1,0.5658554,2452 -290985,CC(NCCN(C)C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C,0,0.5592552,2555 -290986,O=C(O)CC1(CC(=O)Nc2nccs2)CCCCC1,0,0.12371975,19390 -290989,CC(CC(C)(C)N1CC1)=NO,0,0.19759119,14152 -291017,Oc1[nH]c2ccccc2c1N=Nc1ccccc1Cl,0,0.7047538,962 -291033,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1C(F)(F)F,0,0.2311939,12033 -291039,Cc1ccc(C2NC(=O)c3ccccc3N2)c(C)c1,1,0.57314163,2343 -291052,NC(C(=O)O)C1ON=C(Cl)C1O,0,0.23559995,11763 -291070,COc1cc([N+](=O)[O-])c2nc(C(=O)O)ccc2c1,0,0.13156386,18807 -291080,COc1nc(N)nc2c1ncn2C1OC(CO)CC1O,0,0.32877994,7586 -291097,Nc1nc(=O)c2ccccc2s1,0,0.2420796,11382 -291100,NC(N)=NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,0,0.59067976,2136 -291135,O=c1cc(C=NNc2ccccc2)[nH]c(=O)[nH]1,0,0.45015132,4423 -291139,CCOc1nc(OCC)c2[nH]c(C(=O)O)c(Br)c2n1,0,0.1456293,17816 -291144,NC(=O)C1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1,0,0.39286518,5764 -291153,O=C(Cc1ccccc1)c1ccc(O)cc1O,0,0.42676544,4939 -291176,CCOc1cc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(O)c(OCC)c2)ccc1O,0,0.608628,1895 -291190,CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)C1C)OCO3,1,0.80147564,395 -291192,COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1OC,1,0.79628485,419 -291254,CC12CCC(=O)C=C1CC(N1CC1)C1C2CCC2(C)C(O)CCC12,0,0.48355535,3764 -291264,CN(C)c1ccc2c(c1)C(=NO)c1ccccc1-2,0,0.64295816,1530 -291269,Cc1ccc(NC(=O)N(O)C2CCCCC2C#N)cc1,0,0.20527264,13655 -291284,C/C(Nc1ccc(Cl)cc1)=C1/CCOC1=O,0,0.40404335,5456 -291307,O=C(O)C1CC2CCC1CC2,0,0.25369847,10773 -291361,O=C1CCCCC1Nc1ccc([N+](=O)[O-])cc1,0,0.189404,14699 -291364,C=CCC1(Cc2ccsc2)C(=O)NC(=O)NC1=O,0,0.24990657,10986 -291373,CC(=NO)c1ccc2c(c1)C(=NO)c1ccccc1-2,0,0.7226519,850 -291384,CC1C(=O)NN=C1c1ccc([N+](=O)[O-])cc1,0,0.23595972,11743 -291394,COc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1,0,0.26197356,10356 -291445,CC(=O)CC(=O)NC1CCc2ccccc21,0,0.18541461,14960 -291460,CCN1CCC(CN2CCNC2=S)CC1,0,0.19360593,14425 -291480,CCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1,0,0.19581501,14272 -291482,CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCC(C)(C)C)CC1,0,0.14381553,17951 -291488,O=C(Nc1ccn(CCCNCc2ccccc2)c(=O)n1)OCc1ccccc1,0,0.24903484,11036 -291493,Cc1ccc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1C,0,0.44470268,4544 -291520,COc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.5572127,2589 -291550,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cc(Br)ccc3OCc3ccccc3)[C@@H](O)[C@H]2O)n1,0,0.12487163,19309 -291569,c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1,0,0.38006672,6091 -291614,CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12,0,0.560098,2540 -291660,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,0,0.2326532,11930 -291673,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0,0.33547854,7357 -291681,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.31330836,8128 -291686,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0,0.2071175,13530 -291690,CC[C@H]1CN2CCC1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.43330687,4792 -291723,C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1,0,0.4128126,5234 -291746,CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.16440217,16438 -291751,CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.09018789,21628 -291781,COC1C(O)C(O)C(O)C(O)C1O,0,0.331979,7485 -291832,F[B-](F)(F)c1cc2cc(Br)ccc2s1,0,0.39810017,5630 -291840,COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,0,0.5142524,3243 -291843,N#C/C(=C\c1ccc(O)cc1)C(=O)O,0,0.44224605,4598 -291847,CCOC(=O)c1c(C)cc(O)cc1O,0,0.30151907,8599 -291880,CCCCCCCCCCOC(=O)CCN1CC1,0,0.24135718,11428 -291927,Nc1nc(=O)n(C2CCCO2)cc1Br,0,0.19539933,14296 -291931,Cc1ccccc1N=C1C(=O)Nc2ccccc21,0,0.5731737,2342 -291947,CC1Cc2c([nH]c(=O)n(-c3ccccc3)c2=O)O1,0,0.17624669,15610 -291975,Nc1cccc2[nH]c(=O)c3ccccc3c12,0,0.5615457,2522 -292002,COc1ccccc1NP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.1998745,13986 -292003,COc1ccc(OC)c(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.1969742,14199 -292011,CC(=O)Nc1c(Br)cc2c(c1Br)C(=O)c1ccccc1-2,0,0.6306545,1669 -292053,c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1,0,0.5070014,3348 -292054,O=C(O)C1C=Cc2ccccc2N1C(=O)c1ccccc1,0,0.3316083,7498 -292089,CCOC(=O)c1cc(-c2ccccc2)nc2c(O)cccc12,0,0.7469735,700 -292101,CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(OC(C)=O)CCC32)C1,0,0.27719182,9630 -292104,O=c1c2ccccc2nnn1-c1ccccc1,0,0.19326729,14448 -292166,Cc1cc(N)nc(=O)n1C1CC(O)C(CO)O1,0,0.28155208,9431 -292171,CCOC(=O)CCCCCCCCC(=O)Nc1ccc(-n2[nH]c(=O)cc2C)cc1,0,0.22419041,12459 -292193,CC(CNC1CCCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.230561,12067 -292209,Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1,0,0.8821991,101 -292212,O=C(O)c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,0,0.856776,176 -292217,C=CCCC1(CC)C(=O)NC(=S)NC1=O,0,0.11729103,19865 -292257,Cc1cccc(C(O)(C(=O)O)c2ccccc2)c1,0,0.3489742,6964 -292276,O=C1CSC(=S)N1N=Cc1cccc2ccccc12,0,0.5853414,2203 -292292,O=CN(CCNc1ccccc1)c1ccccc1,0,0.48890337,3675 -292312,CC(C)c1cc(N=O)cc(C(C)C)c1O,0,0.36506996,6506 -292315,Cc1[nH]nc(-c2cccnc2)c1N=NN(C)C,1,0.18639417,14907 -292347,COC(=O)CCC1(C(N)=O)CCC(=O)c2ccccc21,0,0.15556122,17084 -292363,CCCCN1CC(CO)Oc2cccc(F)c2S1(=O)=O,0,0.18532576,14963 -292372,COC(=O)[C@H](CO)N1C(=O)[C@@H]2[C@H](C1=O)C1C=C[C@H]2C1,0,0.17963617,15376 -292398,COc1ccccc1CNS(=O)(=O)CCNCCc1ccccc1,1,0.25625616,10658 -292407,COc1ccccc1CNCCS(=O)(=O)NCc1ccccc1,0,0.26280233,10309 -292453,COc1cc(C=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.5383908,2878 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/metrics.json deleted file mode 100644 index 4f36f76e3366f82edee5f13ba2504461e8a8d67d..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:d7a16295298603ff144e26c1d74d13bb985924e28a5411f0104638d4b9d1c103 -size 1546 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/predictions.csv deleted file mode 100644 index 88c632b50faf4fc372adca3e1c4173e2fd0b62a5..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_1/predictions.csv +++ /dev/null @@ -1,23424 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -1,NS(=O)(=O)c1ccc(C(=O)O)cc1,0,0.08574574,22072 -19,O=c1[nH]cnc2[nH]ncc12,0,0.21701416,12856 -34,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.19323467,14391 -39,CN=C(NC#N)NCCSCc1nc[nH]c1C,0,0.21181218,13206 -54,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.5914125,2222 -56,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0,0.29764974,8817 -61,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.11516498,20132 -80,CC(C)NCC(O)c1ccc(O)c(O)c1,0,0.1381632,18394 -84,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.6098735,1976 -94,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.16467771,16439 -99,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.49704796,3595 -122,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.16863757,16153 -124,c1ccc2nc(N3CCNCC3)ccc2c1,0,0.26355675,10315 -149,CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2,0,0.3258717,7760 -178,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.43558773,4731 -182,CCCCOC(=O)c1ccc(O)cc1,0,0.23684338,11722 -195,CCc1cc(C(N)=S)ccn1,0,0.16583596,16343 -202,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,0,0.59436506,2179 -206,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0,0.13419175,18681 -207,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2,0,0.3295994,7616 -232,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,0,0.24483576,11277 -239,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,0,0.72667164,892 -259,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.17416075,15751 -260,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.2022504,13807 -288,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,0,0.20381492,13717 -289,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.13954955,18300 -290,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,0,0.39248085,5717 -332,CC[N+](C)(C)Cc1ccccc1Br,0,0.29539558,8894 -335,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0,0.6214593,1862 -347,c1ccc(CC2=NCCN2)cc1,0,0.2163251,12900 -362,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C,0,0.3940711,5667 -373,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0,0.5317578,3034 -384,COc1ccccc1OC[C@H](O)CO,0,0.1811216,15271 -385,CNC[C@H](O)c1ccc(O)cc1,0,0.1954112,14243 -388,NC(=O)N[C@H]1NC(=O)NC1=O,0,0.10399417,20959 -391,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0,0.39446244,5660 -428,C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21,0,0.36420166,6530 -437,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0,0.23646091,11742 -446,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.16831642,16171 -495,COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1,0,0.16166478,16667 -518,CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1,0,0.11580209,20081 -575,NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O,0,0.20694359,13531 -577,CCOC(=O)c1cncn1[C@@H](C)c1ccccc1,0,0.239221,11603 -594,COc1ccc2cc(CCC(C)=O)ccc2c1,0,0.32834604,7659 -613,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0,0.26290506,10346 -619,CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0,0.15667093,17024 -624,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0,0.112730615,20317 -627,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.054558404,23221 -642,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1,0,0.14671192,17804 -649,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0,0.19564071,14226 -665,CC[C@@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@H]1O,0,0.33946866,7286 -675,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12,0,0.51789457,3266 -681,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-],0,0.3477284,7022 -688,O=S(=O)(O)c1cc(O)ccc1O,0,0.2550599,10721 -731,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,0,0.7224979,923 -755,CCCNC(C)C(=O)Nc1ccccc1C,0,0.13763818,18432 -774,COc1ccc(O)c(C(C)(C)C)c1,0,0.34673852,7055 -790,COc1ccccc1OCC(O)CO,0,0.1811216,15272 -795,CN[C@H](C)[C@H](O)c1ccccc1,0,0.17970654,15370 -805,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,0,0.11868685,19867 -820,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.38463888,5928 -824,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.32412797,7820 -836,CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,0,0.23391257,11890 -850,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.5914125,2223 -858,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,0,0.29930505,8754 -870,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,0,0.63255197,1730 -873,C[n+]1ccccc1/C=N/O,0,0.29346985,8964 -877,NC12CC3CC(CC(C3)C1)C2,0,0.5271629,3106 -890,CSc1nc(-c2ccccc2)nn1C(=O)c1ccco1,0,0.19246514,14438 -925,Cc1ccc(CN2CCN(/N=C/c3ccco3)CC2)c(C)c1,0,0.12327762,19509 -931,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,0,0.31955987,7979 -961,C=C(C)CNC(=S)/N=c1\scc(C)n1CC,0,0.23519906,11808 -975,CCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.73488283,835 -1002,CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC,0,0.6263234,1802 -1019,CCn1ncc(Br)c1C(=O)NC(C)c1ccccc1,0,0.44978756,4438 -1021,CCCOC(=O)CCCC[C@H]1SC[C@@H](NC(=O)OC)[C@H]1NC(=O)OC,0,0.11294705,20302 -1024,Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cn1,0,0.2793018,9588 -1047,CCc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.25879937,10549 -1063,Cc1nn(C)cc1CNC(=O)c1cccc(Br)c1,0,0.15997697,16794 -1066,COc1cc(C(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c(OC)c1OC,0,0.61527145,1916 -1076,CC(C)(C)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.119247206,19809 -1085,CC(C)CC(=O)NCCCN1CCN(CCCNC(=O)CC(C)C)CC1,0,0.10517829,20882 -1093,CCNCc1cc(Br)c(OCC(=O)Nc2ccccc2)c(OC)c1,0,0.46811166,4106 -1134,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.1921742,14456 -1159,CC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.17589854,15609 -1160,COCCNC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.12741397,19185 -1164,COc1cccc(C(=O)Nc2ccc(F)cc2F)c1,0,0.27272138,9918 -1172,O=C(Nc1ccccc1)c1ccc(-c2ccc(Br)cc2)o1,1,0.7061391,1067 -1175,Brc1cccc(Cn2c(-c3cncs3)nc3ccccc32)c1,0,0.6097406,1979 -1177,Clc1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.42592236,4915 -1179,CCOc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.16817226,16182 -1196,Cc1cc(C(=O)N(C)C)sc1-c1ccccc1,0,0.47849524,3908 -1216,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C,0,0.22247602,12531 -1220,Cc1cnc2cc(Cl)c(Cl)cc2n1,0,0.48565635,3791 -1227,CCn1nc(C)c(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C,0,0.2336556,11899 -1249,CCCCNCc1cc(OC)c(OCC(N)=O)cc1Br,0,0.14111918,18195 -1268,COc1ccc([C@@H]2Sc3cc(OC)ccc3N(CCN(C(C)C)C(C)C)C(=O)[C@H]2OC(C)=O)cc1,0,0.20313084,13747 -1269,CC(=O)Nc1nc(-c2ccccc2)ns1,0,0.26926833,10069 -1302,COc1ccc(CNC(N)=O)cc1,0,0.15445149,17183 -1312,CC1=C(C(=O)OC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.39040914,5766 -1322,CC12CCC(C/C1=N\OC(=O)c1ccc(F)cc1)C2(C)C,0,0.15807116,16922 -1339,O=C(NCc1cccnc1)Nc1ccccc1F,0,0.14603633,17851 -1362,CC(C)CNC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.14301847,18061 -1408,CCN(CC)C(=O)Cc1ccccc1,0,0.17098944,15962 -1425,COC(=O)c1c(C)cc(O)c(C)c1O,0,0.3229701,7866 -1427,COc1ccc2[nH]cc(CCN)c2c1,0,0.19419472,14321 -1453,CNC(=O)Oc1ccc2ncccc2c1,0,0.2436424,11346 -1484,N#Cc1cc2c([nH]c1=S)CCCC2,0,0.31063542,8295 -1493,COc1ccc(OC)c(S(=O)(=O)n2ccnc2C)c1,0,0.2588333,10545 -1496,CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.1460261,17852 -1501,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.08613301,22051 -1505,COCCNC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O,0,0.09059585,21791 -1513,COc1ccc(OC)c(S(=O)(=O)n2nc(C)cc2C)c1,0,0.26413557,10285 -1523,C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O,0,0.12343513,19499 -1525,COc1cc(C(=O)Nc2ccc(O)cc2)ccc1OC(C)=O,0,0.28902003,9148 -1539,O=C(O)CCCCCNS(=O)(=O)c1cccc2nsnc12,0,0.113427505,20274 -1552,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nnc(C)s3)n2CC)cc1,0,0.23336785,11919 -1568,O=C(O)CCN1C(=O)C2CCCCC2C1=O,0,0.112727515,20319 -1576,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5334229,3011 -1579,O=C(O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.07753496,22463 -1585,COCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.5467267,2815 -1607,O=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1,0,0.3741647,6237 -1610,CCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O,1,0.8249346,309 -1625,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1C,0,0.6165079,1906 -1628,CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12122678,19663 -1629,C=CCn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.1243253,19418 -1640,COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O,0,0.16988423,16052 -1642,COC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1,0,0.406544,5354 -1672,CCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1,0,0.09780155,21342 -1686,Cc1cc(C)c(NC(=O)CCCC(=O)O)c(Cl)c1,0,0.14115156,18194 -1688,COC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18825871,14750 -1725,CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.64569515,1585 -1739,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.14953181,17568 -1757,CCN(CC)S(=O)(=O)c1ccc(Cl)c(OC)c1,0,0.271244,9984 -1764,Cc1ccc(S(=O)(=O)N2CCOCC2)c2nsnc12,0,0.31339645,8191 -1766,COc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.19105507,14551 -1772,Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C,0,0.64640594,1578 -1783,CCOc1cc(NS(=O)(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccco1,0,0.46669388,4131 -1796,CCCOc1ccccc1C(=O)NC(CO)C(=O)O,0,0.17048804,15999 -1806,CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.15793063,16938 -1807,CC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.3333243,7492 -1812,Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(=O)[nH]c12,0,0.36333707,6564 -1819,CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.04985182,23302 -1820,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1,0,0.20542163,13627 -1853,Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.40300372,5445 -1858,CCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.073851004,22645 -1864,CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.39250106,5716 -1875,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.16546156,16375 -1887,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1F,0,0.67902166,1291 -1890,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(OC)cc1,0,0.40076125,5508 -1906,CCc1ccc(C(C(=O)NC(C)(C)CC)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1,0,0.20246194,13791 -1913,COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.18748558,14808 -1918,CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.19372545,14352 -1947,COCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.5925152,2202 -1960,COc1ccc(NC(=O)CCN2CCCCCC2)cc1,0,0.20126688,13864 -2002,COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SCC(=O)N32)cc1,0,0.26506627,10243 -2004,CCCCc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.32227024,7899 -2006,COC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1,0,0.16060202,16751 -2007,CCCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.47560915,3959 -2023,Cc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C,0,0.28438154,9336 -2026,COc1cccc(C(=O)N2CCN(Cc3cc(Br)ccc3OC)CC2)c1,0,0.3102168,8319 -2047,CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2,1,0.49189568,3682 -2060,Cc1ccccc1-n1c(-c2ccco2)nc2ccccc2c1=O,0,0.54188484,2885 -2066,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.11614303,20061 -2073,CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCC(C(N)=O)CC1,0,0.14754021,17744 -2122,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)cc1OC,0,0.14028025,18244 -2126,CCC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.06873866,22841 -2156,NNC(=O)CCc1c[nH]c2ccccc12,0,0.2063976,13573 -2159,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.06439228,22980 -2161,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.074055366,22634 -2168,CCCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1,0,0.16968876,16067 -2171,COc1ccc(-c2nc3cc(C)ccn3c2NCC2CCCO2)cc1OC,0,0.6631489,1414 -2177,CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1,0,0.41375965,5196 -2192,OC(COC(c1ccccc1)c1ccccc1)CN1CCCCC1,0,0.52921253,3072 -2215,COCCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C,0,0.07446463,22616 -2217,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.046178635,23338 -2233,CCc1cc2c(SCC(=O)c3ccccc3)ncnc2s1,0,0.48547128,3794 -2247,C=CCNC(=O)C(C(=O)OCC)C1CCCCC1,0,0.18459293,15028 -2248,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCCC1,0,0.4265065,4904 -2270,Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.7298817,862 -2274,COc1ccc(OC)c(NC(=O)CCN2CCCCCC2)c1,0,0.2038094,13718 -2292,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)no1,0,0.082201086,22247 -2297,COCC(C)NC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.50124186,3534 -2338,CN1C(=O)CC(N2CCN(c3ccccc3)CC2)C1=O,0,0.16760463,16219 -2340,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.43507454,4740 -2342,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)no1,0,0.05008633,23301 -2347,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C)cc1OC,0,0.06353792,23005 -2355,O=C(Nc1ccccc1)N1CCc2ccccc21,0,0.27080372,10007 -2359,COC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.16608147,16326 -2368,Cc1cc(OCC(=O)NC(C)C)cc(C)c1Cl,0,0.23098174,12060 -2370,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1,0,0.09395285,21586 -2373,COc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC,0,0.46452427,4167 -2387,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1,0,0.09945022,21247 -2394,CCOc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.13454291,18655 -2434,COCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.083794,22167 -2446,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.15330136,17258 -2447,COCCn1nnnc1C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.2144557,13019 -2459,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1,0,0.2531596,10802 -2466,Cn1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc2ccccc21,0,0.3837314,5960 -2470,CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2)nc1C,0,0.16722849,16244 -2500,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccc(F)cc1)C(C)C,0,0.35184485,6899 -2511,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC,0,0.14216387,18131 -2534,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2,0,0.055886623,23198 -2535,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.12448861,19403 -2561,CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1,0,0.15737182,16979 -2571,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.30653936,8463 -2620,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1,0,0.09197984,21709 -2625,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1,0,0.19154353,14510 -2669,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.13772121,18427 -2679,Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1,1,0.24931215,11021 -2712,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N12,0,0.13682143,18486 -2716,CC1Cc2ccccc2N1C(=O)CN1C(=O)COc2ccccc21,0,0.24096222,11497 -2759,CC1CCCCN1Cc1ccc(N)cc1,0,0.25609627,10668 -2795,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.3771551,6155 -2838,CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C,0,0.061350092,23078 -2906,CC(=O)OC(C(=O)NC1CCCCC1)c1cccc(C)c1,0,0.15285479,17305 -2929,COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1,0,0.23581573,11781 -2951,COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.3071192,8442 -2984,CCNC(=O)CCSc1nc2cc(Cl)ccc2o1,0,0.1740897,15757 -2991,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(OC)c2)CC1,0,0.2969819,8840 -2992,CC1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.08698166,22007 -2999,COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.3392924,7293 -3011,COCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.11937607,19793 -3020,CCn1c(COc2ccccc2)nc2ccccc21,0,0.35889524,6699 -3027,COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1,0,0.4243019,4950 -3030,CCOCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.18976088,14639 -3040,CCN1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.122111805,19605 -3062,CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,1,0.6792636,1285 -3110,COCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,0,0.41243497,5221 -3120,Nc1ccc2nc(-c3ccc(N)c(Cl)c3)[nH]c2c1,0,0.77049196,592 -3138,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1,0,0.2152236,12971 -3144,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.12826632,19125 -3197,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)CC1,0,0.08810532,21943 -3204,Cc1cc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(=O)[nH]c2cc1C,0,0.38041103,6063 -3234,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,0,0.41523734,5155 -3237,O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCC1,0,0.20371455,13725 -3249,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCC(C)C3)cc2)CC1,0,0.35406557,6840 -3261,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.17769952,15490 -3262,COc1ccccc1CC(=O)Nc1ccccc1C(=O)O,0,0.11047165,20505 -3264,CC(C(=O)O)c1n[nH]c(=O)c2ccccc12,0,0.13590364,18557 -3265,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.114779934,20169 -3266,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.075729616,22547 -3286,CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.3198481,7966 -3288,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.062138587,23051 -3292,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(OC)n1,0,0.24782477,11109 -3293,CCc1nccn1S(=O)(=O)c1cc(C)c(OC)cc1C,0,0.36347166,6557 -3295,CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23432422,11857 -3301,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.20906176,13384 -3303,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1,0,0.12293246,19530 -3314,CC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O,0,0.26265275,10361 -3319,Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1,1,0.33147898,7551 -3329,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1,0,0.3914536,5742 -3367,O=C(O)CSCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.16335723,16539 -3375,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1,0,0.1389523,18340 -3429,CC(C)CC(N=C1NC(C)(C)Cc2ccccc21)C(=O)O,0,0.25264597,10833 -3468,CC(C)(C)c1nnc(NS(C)(=O)=O)s1,0,0.27409524,9849 -3471,O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.47272298,4006 -3492,Cc1ccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c2c1,0,0.25576162,10686 -3504,O=C1OC(C(=O)O)Cc2ccccc21,1,0.15812215,16917 -3511,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.08366689,22174 -3515,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.10806239,20668 -3528,CCC(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.06959361,22813 -3534,CCc1nc(SCC(=O)O)c(C#N)cc1C,0,0.16233853,16617 -3548,COCCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1,0,0.17572875,15621 -3572,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1,0,0.19853342,14033 -3580,Cc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.21957344,12720 -3597,Cc1ccc(C)n1NC(=O)c1ccc(O)cc1,0,0.2704214,10030 -3614,O=C(O)CCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.09197583,21710 -3619,Cc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.12668999,19234 -3640,COc1ccc(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.3036989,8577 -3645,Cc1ccc(S(=O)(=O)N2CCSC2)cc1C,0,0.1951584,14261 -3656,CCCc1cc(=O)n2c([nH]c3ccccc32)c1C#N,0,0.50849235,3415 -3657,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14716397,17771 -3663,CCCc1[nH][nH]c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.5389857,2938 -3678,Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1,0,0.7534498,714 -3695,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(C)[nH][nH]c1=O,1,0.79406196,467 -3724,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1C,0,0.20841692,13428 -3738,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1,0,0.05932557,23121 -3773,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1,0,0.10561763,20848 -3788,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,0,0.15244322,17340 -3801,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.12553394,19326 -3802,Cc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1,0,0.08914042,21881 -3818,Cc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C,1,0.16111472,16713 -3829,CN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1,0,0.1092266,20587 -3835,COc1ccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1,0,0.70402944,1081 -3838,O=C(O)c1cc(-c2ccccc2)on1,0,0.12650172,19249 -3858,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.1650038,16408 -3868,CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.17782605,15484 -3873,Cc1nn(C(C)CC(=O)O)c(C)c1Br,0,0.11770339,19944 -3914,COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC,0,0.7585598,679 -3919,CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1,0,0.27995902,9550 -3923,O=C(O)Cn1cnc2ccccc2c1=O,0,0.11631846,20046 -3924,Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1,0,0.24945803,11007 -3937,Cc1ccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1,0,0.34863964,6992 -3938,O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3cccc1c23,0,0.45566973,4320 -3989,CC(Sc1c[nH]c2ccccc12)C(=O)O,1,0.21365641,13081 -4015,COc1ccc(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.20027259,13916 -4022,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1,0,0.12420319,19426 -4064,COc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1C,0,0.21612601,12909 -4081,CS(=O)(=O)N1CCc2ccccc2C1,0,0.20263024,13781 -4092,O=C(O)/C=C/c1ccc2ccccc2n1,0,0.31360617,8182 -4095,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.1359931,18549 -4107,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCC(C)CC1,0,0.044648215,23360 -4110,CCOC(=O)Nc1cccc(C(=O)O)c1,0,0.10472463,20916 -4178,Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1,0,0.111971304,20383 -4191,CCc1c(C)nc2cc(C)[nH]n2c1=O,0,0.21857814,12775 -4219,Oc1ccc(C(=S)N2CCCCC2)cc1,0,0.1825835,15153 -4224,COc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.4880757,3747 -4245,CC(C)OC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.3654223,6484 -4259,Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1,0,0.4064428,5359 -4274,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1,0,0.19430578,14313 -4296,COC(=O)CSc1nnc(C)n1-c1cccc(OC)c1,0,0.10344375,20996 -4317,COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)N4CCCC4)cc3)n2)c1,0,0.22634465,12310 -4319,Cc1cccc(Nc2nc(N)nc(CSc3nccn3C)n2)c1,0,0.3649258,6500 -4322,Cc1cc(NC(=O)CSc2ccc(-c3ccccc3)nn2)no1,0,0.18211609,15187 -4332,CC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1,0,0.30870968,8381 -4342,COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1,0,0.72060615,949 -4347,CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.17573786,15619 -4359,COc1cc(Nc2ccc(-c3ccccc3F)nn2)cc(OC)c1OC,0,0.56619406,2547 -4369,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(Cl)c1,0,0.090429865,21803 -4381,CCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.18254186,15156 -4395,Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)no1,0,0.52190876,3197 -4396,COCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.17003864,16037 -4416,Cn1c(C(=O)Nc2ccccc2)cc2sccc21,0,0.3390696,7302 -4456,CCCc1nnc(NC(=O)c2cccs2)s1,0,0.24545744,11242 -4484,CCCc1noc2c1/C(=N\O)CCC2,0,0.13117565,18898 -4492,CCOC(=O)c1sc(=S)n(C)c1C,0,0.18678926,14864 -4497,NC(=O)c1cc2cc(Cl)ccc2oc1=O,0,0.31123987,8279 -4498,Cc1ccccc1C(=O)Nc1ccccn1,0,0.2233488,12486 -4511,Cc1nc2cc(Cl)ccc2n1-c1ccccc1,0,0.33430332,7458 -4532,CC1CN=C(NCc2ccccc2)S1,0,0.15208586,17366 -4535,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1,0,0.17487854,15695 -4545,Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1,0,0.2601666,10484 -4562,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0,0.2328675,11945 -4571,CCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1,0,0.27322647,9896 -4607,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12)c1ccccc1,0,0.39880198,5550 -4612,Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1,0,0.74339557,776 -4638,Cc1c(C)n(CC(O)CN2CCCCC2)c2ccccc12,0,0.3734323,6258 -4644,COc1ccc(CCN=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.22531196,12368 -4647,CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1,0,0.24040595,11538 -4659,COC(=O)c1cccc(NC(=O)CCCOc2ccccc2)c1,0,0.20337553,13733 -4666,CCOC(=O)c1c(C)cc(C)n2c1nc1ccccc12,0,0.5800064,2362 -4667,CC(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.18497363,14998 -4681,COc1ccc(C(=O)NCc2cccnc2)cc1,0,0.16837224,16169 -4690,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1,0,0.13670237,18501 -4698,CCN(CC)CCNC(=O)C(C)c1nn(CC)c(=O)c2ccccc12,0,0.094294004,21566 -4720,CCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.12989263,18987 -4731,CC(Oc1ccccc1)C(=O)Nc1ccccc1F,0,0.15615019,17062 -4739,Clc1ccc(CSc2nnc(CNc3cccc(Cl)c3)o2)cc1,0,0.47669068,3940 -4744,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=O)N1,0,0.26708078,10163 -4751,CCCCCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.22102202,12622 -4766,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1,0,0.15470824,17165 -4783,O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1,1,0.26896536,10085 -4793,N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N,0,0.5779544,2390 -4803,CCCCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C(N)=O,0,0.49178874,3684 -4826,CC1=CCC2C(=O)N(CCc3c[nH]c4ccccc34)C(=O)C2C1,0,0.19443527,14305 -4841,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1,0,0.07541137,22568 -4854,Cc1cc2c(cc1C)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2,0,0.60024434,2108 -4912,O=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1,0,0.74137044,785 -4950,COc1ccc2c(c1)C1=NN(/C(C)=C\C(C)=O)C(c3ccccc3)C1CC2,0,0.62383044,1836 -4952,O=Cc1ccccc1OCCOc1ccccc1C=O,0,0.70868236,1042 -4959,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.3689282,6386 -4975,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.84628904,213 -4996,O=C1CC(c2ccccc2)=Nc2ccccc2N1,0,0.5177732,3270 -4999,CCN(/C=N/c1sc2c(c1C#N)CC(C)(C)NC2(C)C)CC,0,0.47634792,3944 -5001,CC(=O)Oc1ccc(C(C)=O)c2c1OCCO2,0,0.22629961,12311 -5016,COc1ccc2oc(C)c(C(=O)NN)c2c1,0,0.44878694,4453 -5027,CCCNc1c(N)c(=O)oc2ccccc12,0,0.41861945,5078 -5028,Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N,0,0.60462874,2052 -5033,CC(C)C(O)(C#CCN1CCCCC1)c1ccccc1,0,0.3240807,7823 -5050,CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.5375045,2958 -5059,O=C(COc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.09739798,21368 -5065,COc1ccccc1NC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,1,0.6986935,1130 -5089,CCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.21042743,13302 -5101,CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1,0,0.23949069,11587 -5108,COC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1,0,0.2909841,9062 -5109,COc1ccc(CNc2ccccc2)cc1Br,0,0.38644955,5876 -5129,CCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCC,0,0.49552402,3623 -5130,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1,0,0.12951373,19018 -5136,O=C(N1CCCC1)C12CC3CC(CC(C3)C1)C2,0,0.18872853,14706 -5154,CC(=O)N(C)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.17235236,15886 -5187,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1,0,0.31697014,8056 -5245,COC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1Cl)C(F)(F)F,0,0.29394433,8943 -5256,CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1,0,0.1614521,16685 -5267,Cc1ccccc1CNC(=O)c1ccccc1,0,0.17168708,15928 -5284,Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.6344982,1711 -5292,CCN1CCN(C(=O)Nc2ccccc2OC)CC1,0,0.18277663,15132 -5302,O=C(NCCN1CCOCC1)c1ccc(F)cc1,0,0.12912187,19058 -5345,COC(=O)C(O)(CC(=O)Nc1cc(Cl)ccc1Cl)C(F)(F)F,0,0.27966887,9565 -5348,O=C(N1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.19660982,14155 -5351,CCCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16568552,16354 -5365,COCCCNc1ncnc2sc3c(c12)CCC(C)C3,0,0.5061083,3456 -5421,COc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1,0,0.22927979,12152 -5439,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.2923101,9011 -5453,CCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11368155,20257 -5458,Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2,0,0.6159301,1909 -5471,COc1cc(C(=O)Oc2cc(C)cc(C)c2)cc(OC)c1OC,0,0.62631446,1803 -5491,CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2,0,0.51105887,3365 -5493,COC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.53328633,3012 -5535,COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)cc1,0,0.13869822,18356 -5548,CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C,0,0.5867686,2283 -5563,CCOC(=O)CSc1nc(C)cc(C)c1C#N,0,0.28618014,9264 -5582,O=C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.25798833,10583 -5597,CN(C)CCCNC1CS(=O)(=O)CC1O,0,0.14911388,17591 -5605,COC(=O)c1ccc(Cc2ccccc2)o1,0,0.25508425,10720 -5624,C=CC(=O)N1c2ccccc2Sc2ccc(NC(=O)OCC)cc21,1,0.51211953,3344 -5639,COCC(O)CSc1c([N+](=O)[O-])nc(C)n1Cc1ccc(OC)c([N+](=O)[O-])c1,0,0.38099274,6042 -5640,C=CCNc1nc(NC(C)(C)CO)nc(OC)n1,0,0.26348296,10318 -5645,C=CCNC(=S)NNC(=O)C(CCCC)CC(C)(C)O,0,0.17701122,15547 -5671,Cc1cc2nnc(SC(C)C)n2c2ccccc12,0,0.20523906,13632 -5679,CCOC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12,0,0.13191852,18845 -5692,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,0,0.29239532,9009 -5721,COc1ccc(C(=O)Nc2cccnc2)cc1OC,0,0.15177217,17385 -5749,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)cc1,0,0.15287833,17302 -5755,CC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.21234122,13176 -5761,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C,0,0.21805498,12805 -5763,COc1cc(C2CC(=O)c3cnc(NC(C)=O)nc3C2)cc(OC)c1OC,0,0.3968971,5593 -5766,CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1,0,0.2191105,12751 -5800,COC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.18958949,14651 -5809,Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1,0,0.4235189,4971 -5812,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCOCC1,0,0.36633503,6460 -5818,CCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.55309683,2718 -5844,Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.15254626,17331 -5850,COc1ccccc1N=C1SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C,0,0.29684597,8843 -5860,CCOC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.14878322,17630 -5867,COc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.1811622,15270 -5873,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.15390888,17221 -5881,COc1ccc(OC2OC3COC(C)(C)OC3C(O)C2NC(C)=O)cc1,0,0.32246324,7888 -5886,CCC(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.185306,14971 -5889,CCN(CC)CCNC1=CC(=O)OC12CCCCC2,0,0.19409487,14327 -5898,O=C(c1ccco1)N1CCN(C(c2ccccc2)c2nnnn2C2CCCC2)CC1,0,0.09611703,21448 -5963,CCCCC(c1nnnn1CCOC)N1CCN(C)CC1,0,0.16133414,16695 -5966,CCC1CN(C)CCC1(OC(C)=O)c1ccccc1,0,0.18199734,15197 -5970,CCOC(=O)CON1C(=O)c2ccccc2C1=O,0,0.12653375,19246 -5973,Cc1cccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)c1,0,0.2920887,9021 -6005,O=C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.57588965,2426 -6016,CC(C)OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O,0,0.17886761,15426 -6047,CSc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1C,0,0.25870577,10553 -6059,Cc1ccc(CSc2nc3c(cc2C#N)CCC3)cc1,0,0.6304758,1751 -6075,CC1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21,0,0.24004206,11562 -6089,CCc1nnc(NC(=O)C=C(C)C)s1,0,0.2750369,9797 -6116,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2Cl)c1,0,0.29738334,8825 -6133,COc1ccccc1CC(=O)N1CCN(c2ccccn2)CC1,0,0.17378867,15778 -6139,CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.11699793,19999 -6191,CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.5603948,2614 -6195,CCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N,0,0.35871974,6705 -6198,CCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.2212206,12609 -6204,COC(=O)c1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1,0,0.15843295,16893 -6213,CC(=O)N(C)c1nnc(-c2cnccn2)s1,0,0.25653118,10652 -6226,O=C(CCc1ccccc1)Nc1nncs1,0,0.15739447,16977 -6231,Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1,0,0.35530582,6802 -6246,COCCN(C(=O)CC(C)(C)C)c1nnc(-c2cccnc2)s1,0,0.11216866,20361 -6264,COc1ccccc1CNC(=O)C(=O)NCC1CCCO1,0,0.10339996,21000 -6268,Cc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.27685168,9711 -6306,COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.22292674,12511 -6309,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.1431964,18049 -6313,Cc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1,0,0.40601256,5364 -6327,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,0,0.20888686,13395 -6338,Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1C,0,0.19049805,14588 -6365,Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1C,0,0.29055744,9081 -6377,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccnc1Cl,0,0.3448417,7123 -6381,N#Cc1ccccc1Cn1cc(C#N)c2ccccc21,0,0.48734212,3761 -6383,CCN1CC(C)C(O)(c2ccccc2)CC1C,0,0.28242874,9421 -6395,CC(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.1775541,15502 -6403,COC(=O)CCC(=O)c1oc2ccc(OC)cc2c1N,0,0.28897178,9153 -6411,COc1ccccc1NC(=O)CC1COc2ccccc2O1,0,0.27261895,9920 -6460,CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12,0,0.29173285,9040 -6464,COc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12,0,0.17823642,15464 -6471,COc1cccc2cc(C(=O)N3C(C)CCCC3C)c(=O)oc12,0,0.2205882,12651 -6474,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)cc1,0,0.19628535,14181 -6489,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1,0,0.29349387,8963 -6514,CCCN1C(=O)SC(CC(=O)Nc2ccccc2C)C1=O,0,0.14698191,17783 -6523,CCCNc1nc(NCC)nc(OC)n1,0,0.23151848,12031 -6533,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,0,0.4687803,4093 -6540,CN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.11134387,20430 -6608,CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)s1,0,0.1759532,15606 -6613,CCN=C1SC(CC(=O)NCC)C(=O)N1CC,0,0.09035849,21811 -6629,CCCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc(F)cc3)C2=O)cc1,0,0.32623112,7737 -6662,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1,0,0.10113547,21149 -6667,COc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.2744459,9831 -6671,Cc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1,0,0.12892629,19074 -6691,CCCNC(=O)c1ccc2snnc2c1,0,0.09050646,21799 -6706,COc1ccc(C(=O)OC2CCN(C)CC2)cc1,0,0.19016393,14618 -6707,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1ccccc1,0,0.1487159,17638 -6715,COc1cc(C(=O)NCCN2CCCC2)cc(OC)c1OC,0,0.20158224,13843 -6726,COc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2F)CC1,0,0.0901554,21823 -6736,CCCN1C(=O)CC(C(=O)OC)=C1C,0,0.121942654,19616 -6759,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1,1,0.6372689,1679 -6763,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1,0,0.55341434,2708 -6778,COCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1,1,0.68855,1211 -6796,CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1,0,0.41620642,5131 -6810,CCCn1nnc(NC(=O)c2ccc(OC)cc2)n1,0,0.1750725,15678 -6819,Nc1c(C(=O)c2ccccc2)oc2ccccc12,1,0.56170034,2599 -6828,O=C(NCc1ccncc1)Nc1ccccc1,0,0.20012699,13925 -6844,O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1,0,0.27232468,9937 -6861,COc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.18766412,14796 -6890,Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O,0,0.15945877,16815 -6893,CC(=O)Nc1sc(NC(=O)c2ccc(C)cc2)nc1-c1cccs1,0,0.6314631,1738 -6901,Cc1ccc(CC(=O)N2CCOCC2)cc1,0,0.093592875,21609 -6912,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.25690123,10631 -6925,CC1CCCCN1C(=O)CSc1nnc(Cc2ccccc2)n1C,0,0.14632608,17826 -6936,CC(C)(C)n1nnnc1CN(Cc1cccnc1)Cc1ccccc1Cl,0,0.3662473,6464 -6967,CCOC(=O)c1cc2occc2n1Cc1ccc(F)cc1,0,0.48631406,3777 -7005,CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1,1,0.8044258,410 -7014,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.13789165,18410 -7017,COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2NC1(C)C,0,0.53471637,2996 -7023,CC(C)(C)NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.30276722,8604 -7049,CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.113024615,20298 -7084,CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21,0,0.23260094,11963 -7091,CC(C)n1c(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)nc2ccccc21,0,0.39246404,5718 -7104,CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.14623164,17837 -7120,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Cl)c2)CC1,0,0.31284133,8212 -7129,O=C(NCc1ccccn1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,1,0.568419,2519 -7140,CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(OC)cc2)cc1OC,0,0.5444831,2845 -7148,CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1,0,0.48345402,3828 -7150,O=C(NCC1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.47798032,3918 -7154,O=C1OCCC1Sc1nnnn1-c1ccccc1,0,0.21912113,12750 -7184,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.13814433,18397 -7207,Cc1ccc2nc(C(C)O)[nH]c2c1,0,0.16481718,16422 -7211,CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1,0,0.06738091,22893 -7225,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.17236418,15885 -7232,CCOC(=O)c1cc2c(ccn2C)n1Cc1cc(C)ccc1C,0,0.513604,3332 -7258,CC(C)CNC(=S)NNC(=O)c1ccco1,0,0.21436168,13026 -7261,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.22051014,12660 -7270,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1,0,0.53041047,3057 -7287,CN(C)CC1CSCCC1(O)c1cccc(Cl)c1,0,0.26690546,10171 -7289,COc1ccnc(CSC(N)=Nc2ccccc2OC)c1,0,0.24538635,11246 -7292,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,0,0.5441092,2848 -7299,CC(=C/C(=O)O)/C=C/c1ccc(Cl)o1,0,0.70683837,1060 -7309,COc1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.39104477,5752 -7324,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,0,0.14783217,17714 -7341,CCOCCCNC(=O)CCSc1ccc(C)cc1,0,0.16058086,16753 -7347,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,1,0.29452458,8921 -7349,CC1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-],0,0.17442775,15735 -7358,O=C(O)/C(=C1\OC(=O)c2ccccc21)c1ccccc1,0,0.423278,4982 -7379,Cc1ccccc1S(=O)(=O)Nc1cccnc1,0,0.20960434,13352 -7395,Cc1occc1-c1n[nH]c(=S)n1CC(C)C,0,0.24741192,11137 -7409,O=C(NCCSCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18272841,15135 -7419,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.7013354,1109 -7433,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1798887,15361 -7442,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.36489418,6503 -7446,CCCCNS(=O)(=O)c1ccc(OC)c(C)c1,0,0.20449577,13681 -7459,O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.4229268,4990 -7477,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(F)cc2)c1NCc1ccccc1,0,0.33840868,7323 -7485,O=C1CCOc2cc(OCc3ccccc3)ccc21,0,0.43970796,4649 -7505,Cc1nn(C)c(C)c1/C=C/C(=O)c1cccs1,0,0.84288406,231 -7518,CC(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O,0,0.68179154,1265 -7531,COc1nn(C(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.17508647,15677 -7540,COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1,0,0.14050756,18229 -7557,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1,0,0.22944404,12140 -7585,CCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S,0,0.23183642,12007 -7590,CCCCNC(=S)NNC(=O)c1cccnc1,0,0.15560846,17107 -7595,Cc1cccc(NC(=O)NCc2ccccn2)c1,0,0.18394037,15070 -7677,Cc1ccc(OC(C)C(=O)O)cc1C,0,0.15072976,17470 -7686,CCc1cc2cc(C(=O)Nc3ccc(C)cc3)sc2s1,0,0.7360469,827 -7688,CNCCCC1Sc2ccccc2Oc2ccccc21,0,0.47978076,3888 -7689,COc1ccnc(CSC(N)=Nc2cccc(F)c2)c1,0,0.21258755,13157 -7691,COc1cc2cnncc2cc1OC,0,0.30652422,8464 -7727,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccccc1O,0,0.7591725,675 -7766,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)n1,0,0.3002106,8714 -7770,CCCCCNC(=O)C1CC=CCC1C(=O)O,0,0.14430591,17969 -7785,COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)OC)[C@@H]1NC(=O)OC,0,0.109171,20591 -7786,Cc1cc(Cl)c(S(=O)(=O)N(C)C)cc1OCC(N)=O,0,0.07984012,22350 -7787,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)c(Cl)c1,0,0.084441185,22134 -7799,CNc1nc(N(C)C)nc(N(C)C)n1,0,0.24072324,11517 -7811,CCC12CN3CCN(CC(C3)C1O)C2,0,0.23085326,12065 -7842,COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C,0,0.21546519,12954 -7850,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1,0,0.44120038,4623 -7863,O=C(NCc1ccccc1)Oc1cccc(Cl)c1,0,0.29732537,8826 -7875,O=c1[nH]ncc(NCCCO)c1Cl,0,0.19194637,14477 -7891,Cc1cc(C)n(C(=O)COc2ccccc2C)n1,0,0.09977234,21220 -7914,CCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.25902367,10539 -7916,O[C@@H](CNC[C@H](O)c1ccccc1)c1ccccc1,0,0.24372557,11340 -7917,O=C(CCN1C(=O)CSC1=O)Nc1ccc(Br)cc1,0,0.1347577,18636 -7933,CCSc1nc(N)c2c(C)c(C)sc2n1,0,0.47830135,3911 -7966,CCCNCc1cc(Cl)c(OCC)c(Cl)c1,0,0.47110656,4043 -7979,CCC1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.42295957,4988 -7988,CCCOC(=O)Nc1cccc(C(C)=O)c1,0,0.19903524,13997 -7990,O=C(c1cccs1)N1CCCC1,0,0.16331813,16542 -7992,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nn1cnnc1,0,0.2363099,11752 -8002,CCOC(=O)/C(=C\OCCOc1ccc(Cl)cc1Cl)c1ccccc1,0,0.6439001,1613 -8011,O=C1CC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,0,0.30113974,8675 -8047,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,0,0.5783823,2382 -8060,Cc1nn(C)cc1/C=C/C(=O)c1cccs1,0,0.7995073,436 -8069,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.39520088,5637 -8074,COc1ccc(C(=O)NCc2ccccn2)cc1,0,0.12436942,19414 -8077,CCOc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.2497687,10993 -8083,CC(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.4937181,3645 -8105,Cc1ccccc1CNC(=O)c1ccccc1C(=O)O,0,0.09456375,21553 -8107,CCc1ccc(Oc2cc(C)nc(N)n2)cc1,0,0.50309545,3502 -8113,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1F,0,0.21387926,13064 -8128,Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1,0,0.1525677,17328 -8129,CCCC(C)C1(CC)C(=O)NC(=Nc2ccccc2)NC1=O,0,0.14610215,17844 -8132,CC(C)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC(C)C)cc2)cc1,0,0.21754554,12832 -8145,COCCn1c(-c2ccccc2)cc(C(=O)O)c1C,0,0.09956615,21235 -8146,CCN(N=Nc1nonc1OC)c1nonc1OC,0,0.23866954,11637 -8177,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)c(Cl)c3)Cc3ccccc3)CC2)cc1,1,0.5428403,2871 -8184,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C)c3)CC2)cc1,0,0.1905502,14585 -8201,O=C(/C=C/c1ccccc1)c1ccccc1O,1,0.9163646,47 -8202,Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1,0,0.51662326,3287 -8209,O=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.2243394,12422 -8220,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12,0,0.7410901,791 -8241,O=c1cc(-c2cccc(F)c2)[nH]c2ccccc12,1,0.70388806,1082 -8288,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1,0,0.17373103,15783 -8314,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccccc1,0,0.22199358,12559 -8316,CCOC(=O)CN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,1,0.19880034,14018 -8321,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.122402504,19582 -8323,COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(C)C,0,0.25376248,10778 -8328,CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1,0,0.15477583,17161 -8335,COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1,0,0.5201137,3224 -8340,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)C(C)C)CC2)cc1,0,0.2973071,8828 -8344,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2180422,12806 -8379,COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.18517676,14984 -8381,CCOP(=O)(CC(C(C)=O)C(O)c1ccccc1)OCC,0,0.110059924,20539 -8408,Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1O,0,0.7948141,458 -8410,O=C(Nc1ccccc1F)c1ccc(Br)o1,0,0.21985053,12696 -8452,C[C@@H](O)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)CNC1=O,0,0.21953985,12723 -8453,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0,0.15715796,16995 -8481,C[C@H]1CC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20480257,13656 -8482,COc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(OC)c4)cc(=O)c3c2)cc1,1,0.8455579,216 -8503,C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.13065368,18935 -8515,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O,0,0.14223705,18124 -8530,C=CCNc1nc(C)c(C(C)=O)cc1C#N,0,0.2740085,9851 -8541,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N/N=C(\N)COc1ccc(F)cc1,0,0.5655611,2557 -8545,COC(=O)C(C)Sc1snnc1-c1ccccc1,0,0.23809022,11662 -8547,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(F)cc1F,0,0.105954364,20820 -8550,O=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.3619599,6605 -8556,CC(C)Nc1nc(NC(C)C)nc(C(=O)OCCO)n1,0,0.2875592,9207 -8557,COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC,0,0.35039663,6946 -8581,NC(=O)COc1ncn(-c2ccccc2)n1,0,0.07473295,22601 -8594,COc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,0,0.68673825,1225 -8606,Nc1c(-c2ccccc2)cnn1C1CCS(=O)(=O)C1,0,0.1774117,15517 -8634,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1,0,0.4220814,5011 -8654,Cc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)c(C)c1,1,0.598837,2130 -8658,COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1,0,0.8209137,331 -8690,COC(=O)c1noc(-c2ccc(C)cc2)n1,0,0.22620797,12315 -8695,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.18238717,15167 -8755,CC(=O)c1noc(C)c1C(=O)Nc1nccs1,0,0.15289019,17300 -8773,NNC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.25479215,10729 -8799,COC(=O)c1ccc(Oc2nc(Nc3ccc(C)c(C)c3)nc(N(C)C)n2)cc1,0,0.76303875,644 -8800,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(F)c1,0,0.36902002,6382 -8802,CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.19580062,14215 -8812,CCc1nnc(NC(=O)CCc2ccc(C)o2)s1,0,0.26169953,10410 -8835,CCNc1c([N+](=O)[O-])ncn1C,0,0.31440058,8151 -8848,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.56254166,2590 -8869,COC(=O)CC1C(C(=O)OC)ON2OC(C(=O)OC)C(C(=O)OC)C12,0,0.17522702,15663 -8876,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(OC)c(OC)c2)cc1,0,0.104943,20902 -8886,CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2ccccc21,0,0.23239031,11975 -8891,COc1ccc(/C=N/Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.7154061,989 -8915,Cc1cc(=O)[nH]c(SCc2cccc(F)c2)n1,0,0.21177666,13208 -8918,C=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.2136737,13080 -8939,CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccccc1,0,0.56031984,2615 -8956,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1,0,0.5517969,2736 -8961,CC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.14356744,18025 -8964,Cc1cc(C)c(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)c(C)c1,0,0.32975754,7613 -8969,CC1OC2(OC1C)C(=O)Nc1ccccc12,0,0.22873609,12178 -9017,NNC(=O)CSc1cccc2cccnc12,0,0.41451773,5176 -9023,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.4583476,4273 -9044,CCCCC(O)(CCCC)C(=O)NNc1ccccc1,0,0.3098232,8337 -9079,COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1,0,0.57737094,2403 -9082,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cccc(C)n1)C(F)(F)F,0,0.25519115,10715 -9091,C#CCCCCCCC#CCN(C)C,0,0.23551159,11791 -9094,COc1ccc(NC(=O)N2c3ccc(OC)cc3C(C)=CC2(C)C)cc1,1,0.6142069,1926 -9125,Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12,1,0.6689666,1374 -9141,CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1,0,0.34709698,7045 -9148,O=C(Nc1cccc(Cl)c1)OCc1cnc(Cl)s1,0,0.49912107,3570 -9155,COc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1,0,0.40344355,5430 -9195,CCCCCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.72430396,911 -9197,Cc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1,0,0.26250446,10369 -9243,CCCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.14962296,17563 -9247,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.40733698,5338 -9314,CNC(=O)c1ccc(CNC(=O)OCC(F)(F)F)cc1,0,0.13717616,18461 -9328,Cc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1,0,0.80113643,426 -9334,COC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2,0,0.18052419,15311 -9351,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.84808177,211 -9364,CNC(=O)c1sccc1SCc1c(Cl)cccc1Cl,0,0.5466995,2816 -9373,COc1ccccc1CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N,0,0.6562361,1477 -9374,CCCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.16272287,16583 -9401,NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.7230366,920 -9434,O=C(NCCN1CCCCC1)Nc1ccccc1,0,0.15632845,17048 -9461,CCOCCOC(=O)c1ccc(-n2cncn2)nc1,0,0.15088318,17459 -9488,COc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1,0,0.78708255,503 -9489,CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.9002334,73 -9534,Cc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)c(C)c1,0,0.31459266,8144 -9539,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.27497166,9801 -9549,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3,0,0.5365932,2974 -9557,C/C=C/c1ccc(OCCCNC)c(OC)c1,0,0.41597217,5136 -9561,CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3)csc21,0,0.3542108,6837 -9618,COC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.14764827,17733 -9659,Cc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.77520484,564 -9670,Cc1cccc(-n2c(O)c(C=Nc3ccc(O)cc3)c3ccccc3c2=O)n1,0,0.7070733,1058 -9683,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,1,0.72186697,930 -9688,Cc1nnc(C)n1/N=C/c1cccnc1,0,0.1984124,14041 -9689,COC(=O)c1oc2ccccc2c1N,0,0.26517302,10240 -9720,Cc1ccccc1-c1noc(-c2ccccc2F)n1,0,0.28087386,9503 -9729,CCCCC1CC(C)(C(=O)CSc2nc3ccccc3s2)OC1=O,0,0.22069597,12645 -9738,CCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2,0,0.38761526,5846 -9740,C=C(c1ccccc1)P(=O)(O)O,0,0.24704283,11158 -9750,Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1,0,0.25258565,10836 -9759,Cc1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.3825154,6000 -9770,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1=NCCS1,0,0.16028544,16769 -9799,Fc1ccc(Cn2cnc3ccccc32)cc1,0,0.3791194,6090 -9808,COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2cc(OC)ccc2OC)c1,0,0.55245906,2723 -9814,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCC(C(=O)OCC)CC1,0,0.21057287,13286 -9818,N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1,0,0.3413762,7227 -9822,CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1,1,0.36628327,6461 -9842,COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1,0,0.55845517,2636 -9871,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc(Cl)cc2)=NO1,0,0.3906283,5762 -9873,CCC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.076086774,22524 -9882,Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21,0,0.67968,1282 -9890,O=C(CC1NCCNC1=O)Nc1ccc(Cl)c(Cl)c1,0,0.19023979,14612 -9904,CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1,0,0.2935306,8958 -9922,CCOc1ccc(OCCN(C)Cc2ccccc2)cc1,0,0.41379496,5195 -9923,Cc1ccc(C(C)C)c(OCCN(C)C)c1,0,0.3653828,6485 -9927,C/C=C/c1ccc(OCCCNC(C)CC)c(OC)c1,0,0.2773319,9686 -9937,Cc1ccc(C23CC4CC(CC(NC(=O)NC(C)(C)CO)(C4)C2)C3)cc1,0,0.21358652,13088 -9942,CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1,0,0.8200905,337 -9946,Cc1cccc(NC(=O)NCC(F)(F)F)n1,0,0.15166987,17394 -9953,Cc1cc(C)n(-c2c(F)c(F)c(CO)c(F)c2F)n1,0,0.47926545,3894 -9968,CCCc1cc(=O)[nH]c(Nc2ccc(O)cc2)n1,0,0.31185514,8251 -9988,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC,1,0.91636485,46 -9995,COc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,0,0.33020055,7601 -10010,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1,0,0.38307887,5981 -10053,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Br)cc2)n1,0,0.24410222,11318 -10056,COc1ccccc1C(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.31700534,8054 -10072,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.36367428,6548 -10076,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.16831513,16172 -10077,Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12,0,0.8565357,184 -10084,Cc1ccc(C)c(OCCCCn2ccnc2)c1,0,0.32139245,7929 -10085,COc1ccc(OC)c(CNc2ccc(F)c(Cl)c2)c1,0,0.5186624,3250 -10088,CCCN(CCO)Cc1ccc2ccccc2c1,0,0.46689415,4127 -10093,Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cnccn2)c1C(=O)OC(C)C,0,0.4221046,5009 -10094,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,0,0.7020275,1104 -10122,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12,0,0.2847794,9323 -10139,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)o1,0,0.5166825,3286 -10142,Cc1ccc(NNC(=O)C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1,1,0.8211659,327 -10163,CCCCOC(=O)Cn1c(=N)n(CCN(CC)CC)c2ccccc21,0,0.21273866,13143 -10164,COc1ccccc1C(O)Cc1nc2ccccc2n1C,0,0.42708,4896 -10165,CCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.18189764,15214 -10170,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)o1,0,0.5000081,3554 -10179,COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.17729421,15525 -10204,CCCCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.42858776,4859 -10229,CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1,0,0.75113124,731 -10239,CCOCCn1c(COc2ccc(C)cc2)nc2ccccc21,0,0.4712342,4041 -10253,Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.1462345,17836 -10255,CCc1ccccc1NC(=O)NC1CCCCC1,0,0.13333303,18740 -10259,COc1ccc(NC(=O)NCCCN2CCCC2=O)c(OC)c1,0,0.057884455,23154 -10274,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCCC1,0,0.23949513,11586 -10281,CC(=O)c1cccc(NC(=O)Nc2ccc(C)cc2)c1,0,0.3230875,7861 -10282,[O-]/[N+](=C/c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.60642284,2023 -10296,COc1cccc(-n2nnnc2S(C)(=O)=O)c1,1,0.28027186,9533 -10309,CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1cccc(Br)c1,0,0.3134497,8189 -10328,CCOc1cc(S(=O)(=O)NC2CCCCC2)ccc1F,0,0.18926959,14666 -10344,NC(=O)c1cc2cc(Br)ccc2oc1=NCc1ccccc1,0,0.5790242,2374 -10358,Cc1nnc(C)n1/N=C/c1ccccc1,0,0.21481596,12989 -10370,O=C(NCc1ccc(Cl)cc1)c1cc2ccccn2n1,0,0.22425957,12429 -10398,CCN(CC)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.20039469,13907 -10411,CCOc1ccccc1NC(=O)c1ccoc1C,0,0.2776448,9666 -10412,CCN(CC)c1ccc(NC(=O)OC)cc1,0,0.31814146,8021 -10417,CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.2379518,11671 -10440,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1C,0,0.1450043,17925 -10461,Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1,0,0.32524747,7791 -10466,CCOC(=O)CN1NC2(CCCCC2)NC1=S,0,0.23691793,11717 -10492,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.14365639,18020 -10493,CN(CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.10243776,21059 -10499,COc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.28430042,9345 -10521,CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1,0,0.32832885,7660 -10525,COc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1,0,0.4864291,3776 -10531,CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1,0,0.21768215,12825 -10543,CC(C)(C)NC(=O)CC(c1ccccc1)c1ccccc1O,0,0.29086512,9066 -10545,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1,0,0.17163981,15932 -10565,CCC1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O,0,0.28059995,9518 -10569,CC(C)CCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.09835077,21309 -10575,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1,1,0.6714369,1351 -10609,Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.38452888,5934 -10645,COc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,0,0.11068236,20490 -10692,CCN(Cc1ccccc1)C(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.16145632,16683 -10693,CCc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.1990252,13999 -10695,COc1ccccc1CNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.0977426,21347 -10718,COc1cc(C(=O)Oc2ccc3c(c2)OCC3=O)cc(OC)c1OC,0,0.59157133,2216 -10728,CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1,0,0.27762026,9668 -10732,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1,0,0.20922373,13376 -10738,Cc1ccc(Cl)c(OCC(=O)NCc2ccco2)c1,0,0.20977071,13339 -10742,CCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1,0,0.40138263,5488 -10752,O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,0,0.20300092,13754 -10765,CNC(=O)Nc1ccc2snnc2c1,0,0.188215,14754 -10778,Brc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.22719961,12256 -10780,Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,0,0.5203451,3219 -10784,O=C(NC1C(=O)NNC1c1ccccc1)c1ccc(F)cc1,0,0.25474867,10732 -10795,Cc1ccc(C(=O)n2cnnc2N)cc1,0,0.17404467,15760 -10802,CO/N=C(\C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.18860619,14718 -10819,O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1,0,0.27658117,9724 -10826,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1,0,0.22961159,12129 -10830,Cc1ccc(-c2n[nH]c3c2CCC3)cc1,0,0.37453544,6220 -10846,CCOC(=O)N1CCN(c2c(NCCOC)c(=O)c2=O)CC1,0,0.1223258,19590 -10850,Cc1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.3820628,6009 -10869,CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21,0,0.39908972,5543 -10903,N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N,0,0.61465585,1923 -10909,CCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.25617275,10663 -10916,CCOc1ccc(C(=O)OCCN(C)C)cc1,0,0.22139435,12597 -10933,CCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,0,0.10800346,20676 -10943,Clc1ccc(Oc2cnns2)c(Cl)c1,0,0.3776307,6139 -10953,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)cc1)c1ccco1,0,0.28820974,9185 -10979,COc1ccc(COCC(O)CN2CC(C)OC(C)C2)cc1OC,0,0.20982477,13334 -11014,CCC(=O)N(CC)Cc1cc(=O)[nH]c2ccccc12,0,0.16750512,16223 -11020,Cc1cccc(C)c1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O,0,0.8186908,347 -11029,CCOc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.2650227,10245 -11038,CC(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2,1,0.8055132,401 -11042,CC(=O)c1cc2c(C)cc(=O)oc2cc1O,0,0.36916932,6380 -11047,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2C(C)C)cc1,0,0.12118074,19667 -11051,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccccn2)c1,0,0.27933675,9584 -11060,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.27788523,9653 -11061,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C,0,0.6746348,1320 -11071,C=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O,1,0.23890695,11619 -11072,COc1cc(-c2nnn(CC(=O)N3CCOCC3)n2)cc(OC)c1OC,0,0.10131783,21137 -11090,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.13942175,18310 -11103,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1,0,0.12818351,19129 -11126,O=C1OC(c2ccccc2)/C(=C(/O)c2ccccc2)C1=O,0,0.4582026,4276 -11135,CN(C)c1ccnc2sc(C(N)=O)c(N)c12,0,0.44447336,4561 -11164,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.10862576,20628 -11168,CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)oc1O,0,0.81595784,359 -11172,Cc1ccccc1NCC(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.7551862,704 -11174,Cn1c(=O)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21,0,0.6510918,1528 -11192,N#Cc1ccccc1NC(=O)CC1CCCCC1,0,0.20848122,13424 -11223,CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1,0,0.48745868,3758 -11225,CC(=O)NCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.35931838,6687 -11231,COc1ccc(NC(=O)Cn2c(C)cc(=O)c3ccccc32)cc1,0,0.25296736,10812 -11247,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1,1,0.66650295,1392 -11259,Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1,0,0.2718061,9963 -11264,CNCc1ccccc1OCC(=O)Nc1ccccc1OC,0,0.23440148,11854 -11267,Cc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1,0,0.79686636,446 -11269,CC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1,0,0.13592081,18555 -11275,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,0,0.31333682,8195 -11304,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCCCC1,0,0.36436462,6519 -11327,CCCCOC(=O)Nc1cc(C)c(Cl)cc1OC,0,0.2895352,9121 -11340,CCOc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.538245,2947 -11356,COc1ccc(C(=O)c2ccc(Cl)cc2)c2ccccc12,1,0.82133305,325 -11382,Cc1ccc(C(=O)N2CCCC2)cc1Br,0,0.16287282,16571 -11384,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1C,0,0.11792374,19931 -11397,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1,0,0.60632724,2025 -11426,CC(C)Cn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.2567794,10638 -11453,CC1(C)CC(=O)c2cc(O)ccc2O1,0,0.19195107,14476 -11455,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1C,0,0.24746357,11135 -11463,CCOC(=O)c1sc(NC(=O)C(C)(C)C)cc1C,0,0.31366754,8178 -11464,COc1ccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc1,0,0.6039461,2060 -11483,CCCCNC(=O)c1cn(-c2ccc(OCC)cc2)c(=O)c2cc(OC)c(OC)cc12,0,0.37503833,6207 -11493,Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1,0,0.21397576,13051 -11507,CCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.22071953,12644 -11536,COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(OC)c1OC,0,0.5095646,3393 -11546,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.20507039,13644 -11558,O=C1/C(=C/c2cccc(F)c2)CSc2sccc21,0,0.6666196,1391 -11583,COCCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,0,0.15877868,16868 -11642,NC(=O)c1ccc([N+](=O)[O-])cc1SCc1ccccc1,0,0.28000244,9544 -11657,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1,0,0.1233317,19507 -11659,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.07113113,22758 -11663,COc1ccc(-c2noc(CCC(=O)O)n2)cc1,0,0.1531337,17279 -11671,CCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.17993695,15356 -11673,CCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.32405648,7825 -11677,CCOC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OCC)c1,0,0.17168704,15929 -11688,COc1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1,0,0.62452066,1826 -11693,CC1Cc2ccccc2N1C(=O)c1cnc2sccn2c1=O,0,0.28362587,9378 -11695,CCn1c(=O)cc(SCC(=O)NCc2ccc(C)o2)c2ccccc21,1,0.32622033,7739 -11697,CCn1c(C)c(C(C)=O)c(N2CCN(c3cccc(Cl)c3)CC2)nc1=S,0,0.37054837,6334 -11708,COc1ccc(CN=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.346771,7051 -11734,Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(C)c1,0,0.36198452,6604 -11746,CC(C)(C(N)=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.20253219,13787 -11748,O=C(Nc1ccc(Cl)cc1Cl)C1=Cc2ccccc2OC1,0,0.73923635,800 -11772,COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1OC,1,0.7251447,907 -11777,CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.23156625,12028 -11810,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccccn1,0,0.051941324,23269 -11811,Cc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)nc1,0,0.11735838,19972 -11816,COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.4277414,4880 -11817,CCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1,0,0.17136323,15944 -11826,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)NCc1ccco1,0,0.28396565,9363 -11830,CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,1,0.60396636,2059 -11845,O=C(c1ccco1)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.385975,5886 -11850,CCN(CC)C(=O)C(=O)c1cccn1-c1ccccc1C#N,0,0.23269422,11957 -11865,CCc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1,0,0.6258967,1806 -11905,CCOC(=O)C1CCCN(c2c(Nc3cc(C)cc(C)c3)c(=O)c2=O)C1,0,0.15999483,16793 -11935,CCN(C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1,0,0.1248417,19375 -11955,C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.76125956,655 -11960,C=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.18554965,14951 -11967,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(C)cc2)CC1,0,0.13388234,18706 -11982,O=C(O)c1sccc1Oc1ccccc1[N+](=O)[O-],0,0.18408312,15060 -12005,COC(=O)C(CCSC)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.10172063,21111 -12007,COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(F)cc3)c2cc1OC,1,0.7490596,744 -12047,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1,0,0.49134004,3691 -12082,Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.5688061,2511 -12115,O=C(Nc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.15711989,16997 -12133,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.21782242,12815 -12146,COc1ccc(CC(=O)N2CCN(C)CC2)cc1OC,0,0.11679943,20007 -12147,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC,0,0.25075892,10943 -12173,CCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.5139146,3324 -12174,CC(C)OC(=O)COc1ccc(-c2ccccc2)cc1,0,0.38320687,5978 -12182,Cc1cccc(C)c1NC(=S)N1CCC(N(C)CC2CCCO2)CC1,0,0.09779924,21343 -12188,COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1,1,0.2453761,11247 -12190,Cc1cc(C)cc(NC(=S)NCc2cccn2C)c1,0,0.18648866,14887 -12196,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.325833,7763 -12229,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1,0,0.30154172,8650 -12239,CCOc1ccc(-c2cn[nH]c2N)cc1,1,0.30896497,8372 -12245,CCNC(=O)Cc1ccc(Br)cc1,0,0.22349827,12478 -12247,CCOC(=O)c1ccccc1NC(=O)c1cccc(F)c1,0,0.30997103,8330 -12252,Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,1,0.6338839,1717 -12270,Cc1cnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.5922856,2206 -12285,COc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1OC,0,0.31132042,8274 -12303,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1,0,0.43132615,4804 -12309,CCCCNCc1cc(OCC)c(OCC(N)=O)cc1Br,0,0.18652421,14886 -12318,CCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.32868618,7646 -12344,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1,0,0.30972818,8340 -12351,CCOC(=O)c1nc(Nc2ccccc2)c2ccccc2n1,0,0.34173575,7215 -12378,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2Cl)=NO1,0,0.30618048,8482 -12388,CCOCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.12961271,19006 -12404,NC(=O)c1ccccc1N=Cc1ccccc1,1,0.46472758,4161 -12407,O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12,0,0.61314476,1943 -12429,CCCCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.23451245,11845 -12432,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.19217303,14457 -12439,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCCC1,0,0.63052446,1748 -12452,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.43145984,4802 -12463,NC(=O)COc1cccc2cccnc12,0,0.1897879,14636 -12468,O=C(O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.10755816,20705 -12471,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.30594653,8491 -12487,CC(C)COC(=S)Nc1ccccc1,0,0.25052407,10957 -12500,CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.47444504,3984 -12503,CCC(C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.5885557,2258 -12527,CCCCCC/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.3885574,5823 -12529,CCOC(CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1)OCC,0,0.30416483,8559 -12560,CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N,0,0.24287851,11399 -12570,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.17564838,15629 -12571,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,0,0.12724003,19198 -12573,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1,0,0.2281212,12206 -12578,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.28399065,9360 -12584,CC(C)CCNC(=O)C1CCC(=O)N1C(C)C,0,0.083182104,22202 -12586,C=CCSc1ncccc1C(=O)NCc1ccc(C)cc1,0,0.20520994,13636 -12592,CCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1,0,0.6553896,1490 -12599,COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.48927483,3726 -12637,C=CC[n+]1c(-c2ccc(OC)c(OC)c2)csc1NNC(=O)Nc1ccccc1,0,0.6493734,1544 -12639,CCN(CC)c1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1,0,0.62662107,1797 -12644,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)c(Cl)c1,0,0.7653793,620 -12652,CON1C(=O)CN(C(C)=O)C1c1ccc(Cl)cc1Cl,0,0.15923679,16833 -12684,CCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1,0,0.15766013,16952 -12724,CC(=O)NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.19360505,14363 -12729,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1,0,0.11894696,19842 -12730,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.39941165,5536 -12759,O=C(c1ccc(F)cc1)N1CCC(N2CCOCC2)CC1,0,0.10528989,20875 -12763,CCC(C(=O)Nc1cc(C)on1)c1ccccc1,0,0.21055698,13288 -12772,CC(C)CNc1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.1571663,16994 -12774,CCCC(CCC)C(=O)Nc1cccc(C(=O)O)c1,0,0.06772249,22879 -12782,COc1nc(-c2ccncc2)nc2ccccc12,0,0.52193326,3196 -12791,CCc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.20075406,13884 -12794,COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1,0,0.35432288,6833 -12799,C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1,0,0.21122836,13248 -12801,COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2,0,0.44626704,4522 -12805,CCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.3793199,6087 -12814,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.61461467,1924 -12816,CCOc1ccc(OCCOCCn2ccnc2)cc1,0,0.2791872,9594 -12835,C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2,0,0.33602268,7411 -12865,COc1ccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.38677576,5869 -12869,CCOc1cccc(CNC2CN3CCC2CC3)c1,0,0.22737163,12240 -12883,C=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1,0,0.42955452,4845 -12927,CCOCCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.05867887,23132 -12940,CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.46479216,4159 -12948,CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.2836977,9376 -12960,CCOP(=O)(Nc1ccccc1)OCC,0,0.2405201,11531 -12971,COc1ccccc1C(=O)NC(C)c1ccccc1,0,0.2074456,13498 -12995,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1ccccc1,0,0.07753608,22462 -13000,CSc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.28402692,9356 -13001,CCOC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O,0,0.1428509,18070 -13015,CCOc1ccc(NC(=O)CCC(=O)O)cc1,0,0.12699825,19212 -13025,COc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.14794903,17702 -13027,CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.08760099,21974 -13029,CCOc1cc(CO)c(Br)cc1OCC(=O)O,0,0.22063741,12649 -13030,CN(c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1)S(C)(=O)=O,0,0.27554813,9776 -13067,Cc1c(CC(C)C)nc(N)c(C#N)c1-c1ccccc1,0,0.6086343,1999 -13073,COc1nc(NC(C)C)nc(NC(C)C)n1,0,0.28481156,9322 -13082,Cc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17304397,15839 -13092,COc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12,0,0.22921403,12154 -13096,COc1ccc(S(=O)(=O)NCCC(C)C)cc1C,0,0.19028048,14604 -13098,O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.37028342,6345 -13130,CC(C)(C)CNC(CO)C12CC3CC(CC(C3)C1)C2,0,0.36887646,6389 -13152,Cc1ccc(C)n1NC(=O)c1cccc(Cl)c1,0,0.28431627,9341 -13155,CN(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,0,0.17372876,15785 -13159,O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2n1,0,0.59235954,2205 -13174,COCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.14131491,18185 -13204,CCN(CC)CCP(=O)(c1ccccc1)c1ccccc1,1,0.36427417,6525 -13210,CN(C)C(=O)C1OC(C)(C)OC1C(=O)N(C)C,0,0.20016982,13923 -13211,COc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.47983083,3886 -13215,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C,0,0.52086115,3212 -13253,Cc1cc(C)cc(N(C(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1,0,0.17195314,15907 -13260,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)c(Cl)c1,0,0.07074313,22771 -13269,CC(C)(C)NC(=O)c1ccncc1,0,0.12784404,19154 -13270,COC(=O)C(C(=O)OC)C(C)C(C(=O)OC)C(=O)OC,0,0.12644453,19256 -13280,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.15803583,16925 -13286,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Br)o1,0,0.48936003,3724 -13329,Cc1cc(C)cc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1,0,0.18119828,15267 -13336,Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1,0,0.43795648,4683 -13348,Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,0,0.61624575,1908 -13361,CCN(C(=O)Cc1ccc(Br)cc1)C1CCCCC1,0,0.20611273,13591 -13371,CCCCN1C(=O)N(C)C2NC(=O)NC21,0,0.11501365,20143 -13393,Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1,0,0.20817783,13442 -13394,S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,0,0.48225203,3845 -13400,CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21,0,0.43276402,4786 -13405,COC(=O)c1ccc(OCCOc2ccccc2)cc1,0,0.27734575,9685 -13425,CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2OC)CC1,0,0.27664724,9722 -13430,Cc1cccc(OCCCC(=O)NC(C)c2ccccc2)c1,0,0.27284163,9912 -13437,C#CCOc1ccc(Br)cc1/C=N/O,0,0.4011998,5495 -13445,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.23947497,11590 -13458,Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1,0,0.6251522,1814 -13460,COc1cc(/C=N/N(C)c2ccccc2)ccc1O,0,0.5853083,2304 -13472,CCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)OC,0,0.36106473,6626 -13473,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2OCC)n1,0,0.079812355,22352 -13490,CC(C)Cc1cc(C(=O)Nc2cccnc2)no1,0,0.15358147,17238 -13499,COc1cc(NC(=O)c2cc(C3CC3)on2)c(OC)cc1Cl,0,0.43763003,4691 -13505,COc1cccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)c1,0,0.8583472,179 -13507,Clc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1,0,0.6042536,2054 -13509,CCOc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1,0,0.13338362,18738 -13513,CC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1,0,0.1920935,14465 -13526,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.41797352,5092 -13538,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.104339525,20941 -13591,CCOC(=O)Cn1nc(CC)c2ccccc2c1=O,0,0.12910445,19059 -13606,CC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.20699814,13527 -13607,CCOc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,0,0.5533072,2713 -13610,C=CC[n+]1c(-c2ccc(OCC)cc2)csc1NNC(=O)Nc1ccccc1,0,0.64763445,1567 -13621,CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CCC)C2)cc1,0,0.15452151,17177 -13624,CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.17750804,15506 -13643,Cc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,0,0.2884402,9179 -13652,Cc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.19365022,14358 -13665,O=C1Nc2ccccc2N(O)N1c1cc(-c2cccc(Cl)c2)no1,0,0.39542142,5630 -13682,COC(=O)c1cc2occc2n1Cc1ccc(Cl)cc1,1,0.5615205,2602 -13713,CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C,1,0.6976711,1136 -13714,CCOC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.1296052,19008 -13725,C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2,0,0.8512093,201 -13734,Nc1ccc(Nc2ccccc2)cc1,0,0.35983682,6668 -13735,CCCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.56268346,2587 -13736,CCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.47597057,3950 -13744,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NCc1ccco1,0,0.57459086,2446 -13792,COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.21086717,13269 -13885,O=C(Nc1cc2ccccc2oc1=O)C1CCCCC1,0,0.20295961,13757 -13891,CCC(C)NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21,0,0.092493095,21680 -13899,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1,0,0.6647521,1400 -13911,COc1cccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)c1,0,0.73297775,842 -13929,c1ccc(OCCOCCN2CCOCC2)cc1,0,0.18680158,14861 -13946,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1,0,0.31453624,8147 -13948,Cc1ccc(C(NC(N)=O)c2ccccc2C)cc1,0,0.28060973,9517 -13953,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1,0,0.38419193,5945 -13954,Oc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1,0,0.27729148,9689 -13959,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1,0,0.2079258,13469 -13971,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccccc2)CC1,0,0.21633737,12899 -13979,c1ccc(-c2cnc(-c3ccccc3)nc2)cc1,0,0.42538372,4925 -14001,Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1,0,0.35412854,6839 -14042,CC(CCc1ccccc1)NC(=O)c1ccccc1,0,0.21924604,12740 -14059,Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)no1,0,0.72458565,908 -14122,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.46837193,4100 -14145,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1,0,0.19181807,14488 -14174,COC(=O)/C(=C/Nc1ccc(O)cc1)[N+](=O)[O-],0,0.3816179,6023 -14177,C/C(=N/O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.44143525,4618 -14184,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.20765424,13482 -14185,CCC(=O)NCCn1ccc2ccccc21,0,0.16358864,16521 -14202,CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,0,0.18435052,15048 -14226,CCOC(=O)COc1cc(Br)c(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.18270259,15141 -14259,Cc1cccc(Cn2cnc3ccccc32)c1,0,0.32148963,7922 -14284,CCOC(=O)N/N=C(\C)c1ccc(Br)cc1,0,0.2763659,9734 -14286,O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21,1,0.8619943,160 -14298,CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.13875659,18353 -14303,CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4,0,0.41181588,5233 -14310,O=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1,0,0.45164263,4397 -14321,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(C)n1,0,0.32763728,7691 -14326,O=C(O)CCC(=O)OCC1CCCCC1,0,0.13995725,18267 -14341,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1,0,0.172479,15879 -14344,CS(=O)(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1,0,0.13503529,18621 -14356,COCCNS(=O)(=O)c1ccc(F)c(OC)c1,0,0.16769288,16215 -14368,CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1,0,0.57750535,2400 -14378,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1,0,0.33122188,7562 -14389,CCCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.22428635,12427 -14397,Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,0,0.51024276,3382 -14400,COc1cc(S(=O)(=O)NC2CCCCC2)ccc1F,0,0.17404442,15761 -14411,COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.1968943,14130 -14415,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.25962546,10513 -14418,CCOC(=O)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2928889,8987 -14429,CC(C)CC(=O)Nc1cc(NC(=O)CC(C)C)cc(C(=O)NC(C)(C)C)c1,0,0.10147009,21129 -14430,CC(C)Cn1cnc2sc3c(c2c1=N)CCCC3,0,0.37425804,6233 -14462,COc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1,0,0.5704431,2494 -14469,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.38858458,5819 -14478,CCOC(=O)N(CC)OC(=O)Nc1ccc(Cl)cc1,0,0.23897599,11614 -14489,Cc1nnc(NC(=O)COc2ccccc2)s1,0,0.07127147,22749 -14511,CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1,1,0.6274382,1786 -14523,COC(=O)c1ccc(OCC(=O)c2ccccc2)cc1,0,0.26588687,10214 -14573,CN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1,0,0.4135733,5200 -14574,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C,0,0.21952145,12725 -14590,COc1ccc(OC)c(NC(=O)CNC(=O)c2cccs2)c1,0,0.12588437,19295 -14603,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.55186814,2734 -14610,Cc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.32948387,7625 -14612,O=C(O)Cn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.34416905,7142 -14617,COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.55991584,2623 -14619,CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)CC)cc2)CC1,0,0.1036224,20982 -14623,COc1cc(C)ccc1OCCCON1C(=O)CCC1=O,0,0.19522166,14257 -14634,CCOc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc1,0,0.51714784,3277 -14637,Cc1cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc2n1,1,0.6271197,1791 -14641,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Br)cc1,0,0.11161111,20411 -14651,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C)CC1,0,0.18915194,14677 -14686,COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.26597515,10211 -14702,CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.1500284,17528 -14714,CCOC(=O)c1cnn(Cc2ccccc2Cl)c1N,0,0.6727825,1334 -14721,COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.68100744,1270 -14726,Cc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1,0,0.40267578,5451 -14742,COc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1,0,0.69096714,1185 -14745,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccccc4OC)n3)cc2)cc1,0,0.67627865,1314 -14753,CCc1cccc(CC)c1NC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.37164944,6303 -14754,COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)c1,0,0.45027572,4423 -14774,O=C(O)C1CC=CCC1C(=O)NCCc1cccc(Cl)c1,0,0.15602773,17071 -14784,COc1cc(CNc2ccccc2SC)cc(OC)c1OC,0,0.5015986,3527 -14794,COC(=O)C(C)N(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C,0,0.39235118,5720 -14795,CCCCOC(=O)Nc1cccc(Cl)c1C,0,0.20660305,13557 -14823,Cc1cc(C)c(S(=O)(=O)c2ccccc2C(=O)O)c(C)c1,0,0.16011609,16781 -14833,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.1485755,17650 -14837,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C,0,0.13027091,18967 -14861,Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1-c1ccccc1,0,0.7863205,505 -14863,CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.23685986,11720 -14874,COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1OC,0,0.15924588,16832 -14890,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccccc1,0,0.2606347,10464 -14893,Cc1cn(S(=O)(=O)c2ccc(Br)cc2)cn1,0,0.23038816,12083 -14897,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.2619193,10400 -14928,COc1ccc(C(=O)N(C(C)C)C(C)C)c(OC)c1,0,0.24239284,11423 -14963,c1ccc(Oc2cccc(CN3CCCCC3)c2)cc1,0,0.3934359,5686 -14974,CCCCNCCCCOc1ccccc1,0,0.36465532,6512 -14982,CN(C)CCCCNCCCNC(=O)/C=N\O,0,0.18811984,14762 -14984,Cc1cccc(C(=O)N2CCCCCC2)c1,0,0.17706256,15543 -14991,CC1CCCC(C)N1CCNC(=O)Nc1ccc(Cl)cc1,0,0.16007417,16786 -15002,CCOc1ccccc1-n1c(N)c(C(N)=O)sc1=S,0,0.45948878,4253 -15030,CC(N=Cc1ccccc1O)c1ccccc1,0,0.38364598,5965 -15031,NCC(CC(=O)O)C1CCCCC1,0,0.12450333,19402 -15048,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1cccc(Cl)c1,0,0.41444385,5177 -15078,CCOC(=O)C1CCCN(c2c(NCCN3CCCCC3C)c(=O)c2=O)C1,0,0.10880443,20612 -15093,CN(C)c1ccc(C(=O)n2nnc3ccccc32)cc1,0,0.21448176,13015 -15113,CN(C)S(=O)(=O)n1ccnc1,0,0.2086692,13407 -15118,CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,0,0.12639095,19261 -15130,COc1ccccc1-c1c(C)nn2c(N3CCC(C(N)=O)CC3)cc(C)nc12,0,0.46564558,4148 -15147,CC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.2200676,12681 -15150,O=C(O)CNC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.07405914,22633 -15163,O=C(CSCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.2564442,10655 -15177,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)cc1,0,0.29463586,8918 -15178,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1C,0,0.23834664,11652 -15186,Cc1cc(C)c(S(=O)(=O)NCC(=O)O)cc1C,0,0.09910546,21268 -15198,COc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1,0,0.40059337,5513 -15206,C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.0987349,21289 -15211,CC(NC(=O)C1CCCN(C(=O)N(C)C)C1)c1ccccc1,0,0.10757345,20704 -15222,CC(NC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1)c1ccc2c(c1)OCCO2,0,0.2759682,9754 -15241,Cc1noc(C(=O)Nc2cccnc2)c1Cl,0,0.22104184,12620 -15242,COc1ccc(NC(=O)c2onc(C)c2Cl)cc1OC,0,0.23803525,11666 -15251,COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.47456703,3982 -15257,COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1,0,0.41026938,5268 -15259,COCCN1Cc2cccc(C(=O)NC(C)c3cccs3)c2C1=O,0,0.10503676,20893 -15260,COCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O,0,0.11744472,19967 -15267,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)CC)cc1,0,0.18534525,14963 -15268,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1Cl,0,0.192405,14444 -15273,COc1cc2[nH]c(=S)nc(NCCCOC(C)C)c2cc1OC,0,0.45207423,4389 -15290,CC(=O)N1CCC(N(CCCOC(C)C)C(=O)Nc2ccc(C)c(C)c2)CC1,0,0.07780128,22451 -15307,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1,0,0.236711,11728 -15316,Cc1cccc(OCC(=O)Nc2cccc3nsnc23)c1,0,0.28448072,9334 -15324,CCCCCOC(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.23198822,11999 -15332,CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.7079787,1049 -15341,Cc1csc(=S)n1-c1ccccc1,0,0.29504812,8906 -15370,CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1,0,0.5106772,3376 -15391,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1,0,0.4099571,5275 -15394,Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1,0,0.22181752,12567 -15421,CCCCN(CCCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1,0,0.29939628,8749 -15425,CC(C)N1C(=O)CCC1C(=O)O,0,0.0901377,21824 -15427,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.34405962,7143 -15475,Nc1cc(=O)nc(SCC(=O)Nc2ccccc2)n1-c1ccccc1,0,0.26255134,10366 -15481,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.11472239,20176 -15504,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cnc[nH]1,1,0.103502676,20992 -15512,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.057505608,23161 -15514,COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O,1,0.8344733,265 -15526,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC,0,0.3481118,7011 -15555,COC(=O)c1sccc1NC(=S)N1CCCCC1C,0,0.18700698,14846 -15563,CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N,0,0.25686288,10633 -15574,CC(=O)NCCn1c(SCC(=O)NCCC(C)C)nc2ccccc2c1=O,0,0.15852362,16885 -15582,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.23315917,11929 -15594,Cc1ccc(CN2CCCNC2=O)cc1,0,0.1613978,16690 -15617,O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1,0,0.36919668,6379 -15620,COc1ccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.09240784,21686 -15624,CCN(CC)C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.15305217,17285 -15628,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1,0,0.16584437,16342 -15635,CCOc1ccc(-n2cc(C(=O)Nc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.6486329,1552 -15648,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCc2ccccc21,0,0.44599015,4531 -15681,O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccccc1,0,0.16333371,16541 -15707,COC(=O)c1nc2ccc(C)cn2c1F,0,0.2002171,13920 -15716,CCN(CC)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1,0,0.68392855,1249 -15744,CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.1444413,17955 -15749,CC(C)CCNC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.1447614,17937 -15763,CCOC(=O)CNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.3600643,6660 -15807,Cc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1C,0,0.6179885,1886 -15837,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2F)C1,0,0.28202102,9443 -15846,COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.34507942,7117 -15854,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.22001576,12683 -15898,COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccccc2)cc1Cl,0,0.4158129,5139 -15911,COc1ccc(/C=N/Nc2nonc2N)cc1,0,0.47209263,4021 -15932,CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)c2cccnc12,0,0.49216634,3674 -15936,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2)o1,0,0.26094928,10450 -15937,CCOc1ccc(NC(=O)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.30054492,8700 -15947,CCCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.09920065,21260 -15956,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.138025,18401 -15973,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1,0,0.2893827,9126 -15974,CC(=O)N1CCC(N(C(=O)Nc2c(F)cccc2F)C(C)C)CC1,0,0.06882645,22840 -15991,CN(Cc1ccccc1)C(=O)COc1cc(=O)n(C)c2ccccc12,0,0.27260143,9923 -15999,CC(C)Oc1nnnn1-c1ccccc1,0,0.18477742,15017 -16004,CCc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.31680036,8062 -16008,COC(=O)c1cc2ccsc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.6009208,2100 -16015,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.19844581,14039 -16017,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.13535345,18599 -16079,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.115338944,20118 -16101,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3ncnn3c2C)CC1,0,0.074071616,22632 -16102,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCCC1,0,0.14469558,17941 -16107,CCN(CC)c1ccc(N=Cc2ccc(N(CC)CC)cc2O)cc1,0,0.7134734,1007 -16113,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccccc2)o1,0,0.21607159,12914 -16117,CC(c1ccccn1)N(CCN(C)C)C(=S)Nc1ccccc1F,0,0.18739392,14814 -16128,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.09628836,21438 -16235,CC(C)Oc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.67754835,1301 -16243,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1,0,0.15377994,17225 -16252,CCC(COC(=O)NC)NC(=O)Oc1cccc(C)c1,0,0.18042523,15322 -16262,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,0,0.2647044,10258 -16266,CN1CCc2[nH]c3ccc(C(=O)NN)cc3c2C1,0,0.357041,6753 -16268,CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C,0,0.4904596,3713 -16284,COc1cccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)c1,0,0.23251326,11971 -16285,O=C(CCNS(=O)(=O)c1cccs1)NCc1ccccc1,0,0.106479995,20776 -16299,CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCCC1,0,0.10620321,20798 -16304,CC(C)(C)N1CC2(c3ccccc3)CN(C(C)(C)C)CC(c3ccccc3)(C1)C2=O,0,0.41469336,5171 -16307,CCN(CC)CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O,0,0.06865408,22846 -16317,Cc1cccc(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2C)c1,1,0.83464503,263 -16324,COc1cccc(C2=NOC(C(=O)NCCCn3ccnc3)C2)c1,0,0.3196607,7975 -16326,COc1ccc(C2=NOC(C(=O)NCCCn3ccnc3)C2)cc1,0,0.3102248,8318 -16337,CCN(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.38733795,5853 -16397,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.21434733,13029 -16403,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.17306238,15837 -16408,CC(C)(C)CC(=O)Nc1cccc2c1CCCC2,0,0.1857598,14938 -16414,S=C1NC(c2ccccc2)=NCN1c1ccc(Cl)cc1,0,0.42984116,4841 -16421,CC(C)CCNC(=O)c1cccc(C(=O)NCCC(C)C)c1,0,0.14832564,17668 -16423,CCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21,0,0.36192358,6608 -16424,Cc1cc(C)c(NC(=O)c2ccoc2C)c(C)c1,0,0.34684592,7047 -16436,CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C,0,0.46183947,4207 -16442,Cc1ccccc1C1NC(=O)Cc2ccccc21,0,0.34853044,6997 -16459,Cc1cc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)no1,0,0.15015422,17515 -16468,C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12,0,0.4269879,4899 -16471,CCc1c(C)nc(N)nc1N1N=C1SC,0,0.30105254,8681 -16477,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccs1,0,0.26976436,10052 -16480,CCCCNCC(=O)Nc1ccc(NC(=O)CNCCCC)cc1,0,0.13237044,18813 -16489,COc1ccc(Cl)cc1C(=O)NCc1cn(C)nc1C,0,0.1749031,15693 -16496,Cc1cc(C)c(OCCN2C(=O)NC(C)(C)C2=O)c(Cl)c1,0,0.2803131,9531 -16530,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(Cl)s1,0,0.2878372,9197 -16536,CC1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.045182552,23352 -16556,O=C(O)CCCCCNC(=O)c1ccccc1,0,0.14851664,17654 -16567,O=C1NCCN/C1=C\C(=O)c1ccccc1,0,0.3455315,7104 -16571,Cc1ccccc1CNC(=O)c1ccccc1C,0,0.21946412,12727 -16582,CCOC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.13310045,18757 -16605,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCCCCC1,0,0.18681426,14860 -16627,C=CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.12822345,19127 -16631,N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Br,0,0.36406878,6535 -16658,O=C(N/N=C/c1cccs1)C1COc2ccccc2O1,0,0.36397994,6539 -16662,Nc1nc(N)nc(-c2ccc(Cl)cc2)n1,0,0.5256797,3133 -16664,C=CCOc1ccc(/C(CC)=N/O)cc1OC,0,0.26448995,10268 -16672,CC1(C)CN2C(c3ccc(Cl)cc3)N2C1,0,0.28270394,9414 -16673,CCOc1ccccc1C(=O)n1nc(C)cc1C,0,0.13852951,18367 -16695,COc1ccc(/C=N/n2cnnc2SCCO)cc1,0,0.21981184,12700 -16703,Cn1c(-c2ccc(C=O)s2)nc2ccccc21,0,0.5794275,2367 -16715,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.17075755,15977 -16726,CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.36871815,6394 -16731,CC(C)(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.521688,3204 -16772,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)c2)c1,0,0.2903254,9094 -16790,O=C(Nc1nccs1)C1CC(=O)N(c2ccccc2Cl)C1,0,0.17630978,15583 -16807,Cc1cccc(C(CC(=O)O)n2cccc2)c1,0,0.2145381,13008 -16841,CN(C)Cc1cc(CN(C)C)c(O)c(CCc2ccccc2)n1,0,0.31124446,8277 -16844,CCOP(=S)(OCC)SCC(=O)NC(C)(CC)C(=O)O,0,0.15121603,17432 -16864,CC(=NCCCN(C)C)C1=C(O)c2ccccc2C1=O,0,0.4646642,4164 -16866,COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)cc1,0,0.33610386,7405 -16871,O=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.19356227,14367 -16882,CC(=O)c1cccc(N=C2NC(=O)CS2)c1,0,0.24462442,11293 -16883,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0,0.2219538,12561 -16885,CC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,0,0.17989369,15359 -16913,CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.06408914,22989 -16914,Nc1nc(SCc2c(Cl)cccc2Cl)n[nH]1,0,0.29565793,8885 -16932,CN(C)CCCOC(=O)c1ccccc1Cl,0,0.19262646,14428 -16933,O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1,0,0.2695479,10058 -16937,O=C(CCCOc1ccccc1)N1CCCCC1,0,0.15780649,16944 -16969,CC(C)CCn1cnc2c(NCc3ccccc3)ncnc21,0,0.32887313,7643 -16975,CCOc1cc(/C=N/O)cc(Cl)c1OC,0,0.49174264,3685 -16998,CCC(C)c1ccc(OCCCCN2CCOCC2)cc1,0,0.23100613,12058 -17007,COc1cccc(NC(=O)c2cnsn2)c1,0,0.22416233,12436 -17026,Cc1ccc(CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1,0,0.43493578,4743 -17030,Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C,0,0.17662925,15568 -17051,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1,0,0.34593067,7087 -17063,Cc1c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.10823363,20653 -17081,COCCNC(=O)CC(c1ccccc1)c1ccccc1,0,0.21464969,13001 -17083,CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1,0,0.4151442,5158 -17097,CCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.21089633,13267 -17115,COC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C,0,0.31145388,8271 -17126,CCC1Nc2ccccc2-c2nnc(SC)nc2O1,0,0.25430658,10749 -17133,COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1,0,0.2695017,10060 -17139,COc1ccc(Cl)cc1NC(=O)NC1CCCCC1,0,0.19868745,14022 -17142,Cc1cc(C=O)c(C)n1C1CCCCC1,0,0.32281238,7876 -17144,CCC(C)NC(=O)c1cc(Cl)ccc1OC,0,0.12010456,19736 -17145,COc1ccccc1N1CCN(C(=O)CSc2ccccc2)CC1,0,0.2534073,10791 -17148,Cc1ccc(NC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.37116778,6317 -17157,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2Cl)N1,0,0.2904364,9087 -17167,CCCN(CCC)C(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.2918785,9032 -17194,COC(=O)c1ccccc1OCCOc1ccccc1C(=O)OC,0,0.27958792,9571 -17195,CCSc1ccc(NC(=O)c2cccnc2)cc1,0,0.29971766,8735 -17206,O=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O,0,0.18947607,14654 -17208,Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)o1,1,0.56801116,2525 -17211,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2F)oc1N1CCCCC1,0,0.69966555,1118 -17242,COc1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.3765106,6170 -17254,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2Cl)n1C,0,0.23965031,11578 -17257,Oc1ccc(C(=S)N2CCCCCC2)cc1,0,0.18787049,14781 -17267,Cc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1,0,0.6282727,1778 -17273,CCS(=O)(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.17521363,15664 -17285,COc1ccc(C(=O)NCCc2cn3ccc(C)cc3n2)cc1,0,0.28920063,9140 -17297,COc1ccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.24820176,11083 -17304,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.1550338,17147 -17340,O=C(NC1=NCCS1)c1ccc(Br)s1,0,0.31598353,8093 -17348,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,1,0.5090573,3408 -17349,Cc1cc(C(=O)NCc2cccs2)no1,0,0.16645004,16297 -17350,CC(NC(=O)c1ccco1)C1CCCO1,0,0.14404844,17995 -17352,COc1ccc(NC(=O)C2CCCO2)cc1OC,0,0.19227543,14447 -17371,Cc1ccc(NS(=O)(=O)c2ccccc2)c2c1CC(C)(C)O2,0,0.34857786,6996 -17372,Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2,0,0.43931612,4653 -17376,COc1cc(CO)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.28072995,9511 -17387,CN1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.20128989,13862 -17388,CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1C,0,0.32382455,7832 -17390,CN(C)C(=O)On1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.52889717,3079 -17395,CNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.53322554,3013 -17396,CNC(=O)c1sc(-c2ccccc2)nc1C,0,0.37722367,6153 -17401,CCC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.15797001,16933 -17404,COC(=O)/C(=C\Nc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl,0,0.71870804,960 -17421,CCc1ccc(OCCCOc2ccc(C=O)cc2)cc1,0,0.59403926,2184 -17442,Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.1256935,19314 -17452,Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1,0,0.61378103,1934 -17465,N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(CCC(=O)O)nc12,0,0.5847216,2311 -17470,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,0,0.19853346,14032 -17471,Cc1oc(-c2ccccc2)nc1CC(=O)O,0,0.15280156,17309 -17476,O=C(O)C1CC1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.22139381,12598 -17501,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1OC,0,0.4721795,4017 -17525,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(Br)cc1,0,0.17832206,15458 -17528,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1F,0,0.16537419,16382 -17553,C/C=C/C(=O)Nc1ccccc1Br,0,0.5352282,2988 -17567,CCCCNC(=O)Nc1cc(C(=O)OC)ccc1Cl,0,0.13540642,18595 -17573,O=C(COc1ccc(Br)cc1CO)Nc1ccccc1,0,0.24926311,11027 -17587,CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.13467847,18643 -17602,CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S,0,0.5777891,2394 -17628,Cc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1,0,0.5388847,2939 -17631,CCCCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2,0,0.59148705,2220 -17634,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl,1,0.4556825,4319 -17637,COc1ccc(NC(=O)Nc2ccc(F)cc2F)c(C)c1,0,0.29056326,9080 -17664,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1OC,0,0.08920103,21874 -17687,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccccc2F)CC1,0,0.17546125,15645 -17694,Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1,0,0.17358866,15795 -17704,CCCc1nc2c(=O)n(C)c(=O)[nH]c2n1CCC,0,0.16409488,16477 -17706,O=C(CSc1ccc(Cl)cc1)NCC1CCCO1,0,0.1229286,19531 -17728,CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21,0,0.2507201,10944 -17739,CCOC(=O)C(CCCOc1ccccc1)C(=O)OCC,0,0.18725723,14825 -17760,COc1ccc(-c2c(C)nn(Cc3ccccc3)c2N)cc1,0,0.6182483,1883 -17767,CC(C)(C)NC(=O)c1ccnc(C(C)(C)C)c1,0,0.18599239,14921 -17774,Cc1ccccc1C(=O)NCCSc1ccccc1,0,0.2510975,10927 -17786,CC(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.14776452,17722 -17818,Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1,0,0.5630991,2578 -17826,Cc1ccc(CN(c2ccc(C(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1,0,0.18141924,15258 -17882,N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1,0,0.34665492,7059 -17885,COCCSc1ccccc1C(=O)N1CCOCC1,0,0.1344265,18661 -17886,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.16015145,16780 -17889,O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1,1,0.5617376,2597 -17897,Cc1cccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1C,1,0.4743847,3986 -17917,CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)cc(C)c3C#N)ccc21,0,0.24681787,11168 -17920,O=C(O)c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1,0,0.41634405,5124 -17934,CC(NO)/C(=N\O)c1cccs1,1,0.20585394,13600 -17941,Cc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.6990409,1127 -17945,CCC(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.124856904,19373 -17950,COc1ccc(-c2nc(CCNC(=O)c3cccs3)cs2)cc1,0,0.35911137,6693 -17957,CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.33998606,7267 -17964,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1F,0,0.35108456,6931 -17967,Cc1ccccc1C1NS(=O)(=O)N=C1N,0,0.06358778,23002 -17996,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)cn1,0,0.5667918,2535 -18001,O=C(COc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.24815677,11088 -18009,CCOC(=O)CSc1nc2ccc(N)cc2s1,0,0.35072836,6939 -18024,COC(=O)CSc1nnc(C)n1-c1ccc(C)cc1,0,0.106991045,20740 -18029,COc1ccc(Cl)cc1N1Cc2ccccc2C1,0,0.50129473,3531 -18044,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.52347094,3164 -18050,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C,0,0.75664115,693 -18056,COc1cc(C=O)c(Br)cc1OC1CCCC1,0,0.5331377,3014 -18069,O=C1c2ccccc2CCC12N=NCC2c1ccccc1,0,0.37048975,6337 -18076,Cc1cc2nncn2c2ccccc12,0,0.28634134,9257 -18116,CCC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,0,0.42044568,5040 -18123,CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2)C1(C)C,0,0.31232533,8230 -18125,CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.24137875,11478 -18150,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.1253611,19336 -18156,CCC1CC2CC(NC(C)=O)C1C2,0,0.21108408,13258 -18183,CCc1nc2c(oc3ccccc32)c(=O)[nH]1,0,0.4370612,4704 -18230,COC(=O)C(NC(=O)c1ccc(Cl)cc1)(Nc1nc(C)cs1)C(F)(F)F,0,0.3489703,6981 -18238,CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.2541406,10757 -18239,CCOC(=O)CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.08479676,22120 -18285,Cc1ccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.28139332,9476 -18290,Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.57713634,2409 -18292,CCCCOc1ncnc2c1[nH]c1ccc(OC)cc12,0,0.4276971,4882 -18305,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1,0,0.37979305,6074 -18313,CN(C)CCOc1ncnc2c1oc1ccccc12,0,0.3475883,7028 -18319,CN(C)Cc1nc2c(c(=O)[nH]1)C(C)(C)Cc1ccccc1-2,0,0.5225197,3185 -18327,CSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.31125677,8276 -18343,CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.24867861,11059 -18349,O=C(O)CN1C(=O)SC(Nc2ccc(C(=O)O)cc2)C1=O,0,0.077882096,22448 -18365,CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1,0,0.38597348,5887 -18376,CCCCCCCC(=O)NNC(=O)CCC(=O)O,0,0.07146602,22745 -18377,CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,0,0.5541106,2700 -18390,Cc1cc(C)n(-c2cc(Oc3ccccc3)ncn2)n1,0,0.23278783,11951 -18404,COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1OC,0,0.3456906,7099 -18427,Cc1ccc2[nH]c3c(=O)n(Cc4ccccn4)cnc3c2c1,0,0.23132259,12047 -18456,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO,0,0.3429762,7174 -18477,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1,0,0.5288019,3082 -18482,CC1=CC(=O)C=CC1(C)C(Cl)Cl,0,0.39151043,5741 -18484,COc1ccc(C(=O)Nn2cnnc2)c(OC)c1,0,0.13698226,18472 -18492,CC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.09312654,21634 -18505,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1,0,0.7169389,976 -18528,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1,0,0.68073225,1274 -18539,COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)c1,0,0.27946013,9578 -18577,Cc1ccc2[nH]cc(C(=O)CN3CCN(C)CC3)c2c1,0,0.27639994,9731 -18579,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1,0,0.20571417,13611 -18586,CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.55256796,2721 -18636,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.29728514,8830 -18651,CCSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.18471737,15023 -18653,COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1,0,0.2470524,11155 -18672,CC(NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1ccccc1,0,0.109115876,20594 -18692,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(Br)cc2)c(O)c1,0,0.84439886,225 -18698,COc1ccc(-c2nc3ccncc3[nH]2)cc1OC,0,0.4210306,5029 -18718,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(OC)cc1,0,0.7526034,719 -18743,CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S,0,0.72090036,944 -18750,C=CCOC(=O)C1=C(C)NC(SCC)=C(C#N)C1c1ccc(Cl)cc1,1,0.77238226,579 -18779,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.27977213,9560 -18783,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c(OC)c1,0,0.14915395,17587 -18785,N=c1c2c(ncn1CCN1CCOCC1)Oc1c(ccc3ccccc13)C2c1ccccc1,1,0.8722892,128 -18803,COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1OC,0,0.3152842,8119 -18806,O=P(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1O,0,0.4153322,5152 -18813,CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C,0,0.54524404,2841 -18817,CC(C)C[C@@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.27789387,9651 -18867,C=CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.113795854,20243 -18870,C=CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.40224937,5464 -18875,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1,0,0.09460537,21550 -18883,C=CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.5668921,2533 -18893,COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1,0,0.40697226,5347 -18912,CCCCn1c(=NC(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.96059364,4 -18933,COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCCC1CCO,0,0.4002831,5520 -18942,CCn1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.13028648,18963 -18954,COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.6056957,2034 -18972,O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)N=Cc2ccccc2O)cc1,0,0.5666211,2543 -18975,Cc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.4710655,4046 -18976,CCOC(=O)c1sc(C)c(C(=O)NCC(C)(C)CN(C)C)c1N,0,0.267423,10152 -18989,COc1ccc(C(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1,0,0.40935278,5283 -18993,CON(c1nc(Cl)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl,0,0.3490243,6978 -19003,O=C1NCCCC1C(=O)Nc1ccccc1C(F)(F)F,0,0.13603821,18543 -19007,N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1,0,0.784385,512 -19013,CCOC(=O)C(NCc1ccccc1OC)(NC(=O)CC)C(F)(F)F,0,0.119237036,19812 -19048,CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.25535327,10702 -19053,COc1cccc(CN2C(=O)N(C(C)C)C(N(O)C(=O)NC(C)C)C2(C)C)c1OC,0,0.18674389,14869 -19057,CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.5972648,2152 -19063,NC1=NS(=O)(=O)NC1c1cccc(Cl)c1,0,0.13273731,18791 -19073,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1,0,0.87440044,123 -19077,COc1cc(CNc2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.33420104,7462 -19084,COC(=O)CNC(=O)CN1C(=O)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C,0,0.22761992,12231 -19095,CCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C,0,0.39311337,5698 -19117,CN(C)CCNC(=O)C1CCCNC1=O,0,0.09723929,21379 -19163,C/C(=N\c1nc2ccccc2n1C)c1cc(Cl)ccc1O,0,0.66844434,1379 -19181,CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F,0,0.14733732,17758 -19185,COc1ccc(-n2c(O)c(C(C)=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.124465704,19405 -19193,Clc1cc2nc3ccccn3c2cc1Cl,0,0.5254284,3138 -19196,N#CCCNC(=O)CCN1CCCCC1,0,0.09414195,21573 -19209,C=CCC(C#Cc1ccc(C)cc1)N(CC)CC,0,0.30243844,8618 -19220,COc1ccc2[nH]c(=O)c(CNc3cccc(C)c3)cc2c1,0,0.62425214,1829 -19246,CCNc1nc(NCC)nc(Oc2ccc(N)cc2)n1,0,0.483694,3825 -19250,COc1ccc(Cc2noc(COc3ccc(Cl)cc3)n2)cc1,0,0.4083655,5306 -19255,CCOC(=O)c1[nH]c2ccccc2c1CCCN1C(=O)c2ccccc2C1=O,0,0.48843697,3735 -19264,C=CCNc1sc(C(=O)c2ccccc2)c(N)c1C#N,0,0.47541952,3968 -19282,C=CCC1c2cccc(C(=O)OC)c2C(=O)N1c1ccccc1,0,0.14698389,17782 -19283,CCCOc1ccc(C(C)=O)cc1CC(C(=O)OCC)C(=O)OCC,0,0.17433229,15738 -19284,Cc1ccccc1OCC(=O)N/N=C/c1ccco1,0,0.17346755,15807 -19323,CC1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1,0,0.31760934,8039 -19334,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccccc1,0,0.37900195,6094 -19337,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1,1,0.8113053,379 -19373,O=C(c1ccccc1)c1cn[nH]c1-c1ccccc1O,0,0.56291026,2581 -19376,N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCC1,0,0.24297847,11388 -19402,CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)coc12,0,0.4759885,3949 -19420,N=c1ccn(Cc2ccc(Cl)cc2Cl)cc1,0,0.477253,3928 -19465,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1,0,0.09575892,21470 -19483,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NN)ncnc4c23)CS1,1,0.84449714,224 -19487,CCCc1nc2oc3c(OCC)ncnc3c2c2c1COC(C)(C)C2,0,0.31042826,8305 -19502,CCCCn1c(O)c(C(C)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.2919795,9029 -19530,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.30312806,8595 -19537,CCCCc1ccc(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1,0,0.1879075,14777 -19545,O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc3c(cc2o1)CCCC3,0,0.5657405,2553 -19548,O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc3c(cc2o1)CCCC3,0,0.5886159,2256 -19556,CN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1,0,0.20232296,13799 -19573,COn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.5953088,2171 -19590,CC(=NCc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.15044561,17490 -19591,CCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.7599078,670 -19601,CSc1ncc(Cl)c(C(=O)O)n1,0,0.09680041,21404 -19613,COC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F,0,0.09656077,21411 -19634,COc1ccc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.20253235,13786 -19660,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1,0,0.25176454,10885 -19672,COc1ccc2nc(SCC(=O)c3ccco3)[nH]c2c1,0,0.42098522,5030 -19676,CCCn1c(CN2CCN(C)CC2)nc2ccccc21,0,0.18777545,14787 -19692,Cc1cccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c1,0,0.12279661,19542 -19695,CC(C)c1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1,0,0.37376285,6249 -19732,CC(SC(=S)N1CCOCC1)C(=O)O,0,0.09243802,21684 -19752,CCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,0,0.27545127,9783 -19784,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(OC)cc2)s1,0,0.1296224,19005 -19787,COc1cccc(OC)c1C(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.3517078,6906 -19803,CNC(C(=O)c1ccccc1)C(OC(C)C)c1ccc(Cl)cc1,0,0.24805424,11093 -19813,CN1CCN(c2ccc(N)cc2)CC1,0,0.19657718,14159 -19837,COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1,0,0.08971698,21846 -19842,C=CCn1c(O)c(C(C)=NCc2ccco2)c(=O)[nH]c1=O,0,0.16082147,16737 -19848,C[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O,0,0.3214491,7925 -19884,CC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.17361483,15794 -19889,CCCCCCOC(=O)CCc1c(C)nc(N)[nH]c1=O,0,0.08019589,22333 -19937,O=C(O)c1ccc2c(c1)OCCO2,0,0.08742897,21984 -19942,COc1cc(/C=N/NC(=O)c2nc(C)cc(C)n2)ccc1O,0,0.41022816,5269 -20028,Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)c(C)c1,0,0.5623402,2592 -20064,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.6195071,1878 -20078,Cc1cc(C(=O)O)ccc1N/C=C1\CCCC(C)C1=O,0,0.30526105,8523 -20093,CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1,1,0.67835236,1295 -20095,COc1ccc(-c2nc(C)ncc2-c2csc(C)n2)c(O)c1,0,0.613307,1942 -20104,CC1(C)Cc2nc3sc4c(OCc5ccccc5)ncnc4c3cc2CO1,0,0.6969261,1146 -20105,COn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O,0,0.5912054,2224 -20112,CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.18822265,14753 -20113,COc1ccccc1N1Cc2ccccc2C1,0,0.37726977,6151 -20132,CCOC(=O)c1c(NCC2CCCO2)c2ccccc2[nH]c1=O,0,0.28601435,9272 -20139,CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.7236363,915 -20147,CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O,0,0.7569055,689 -20152,Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccccc2)n1,1,0.80815303,390 -20160,COCCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.7589167,677 -20193,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21,0,0.18600523,14920 -20208,CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O,0,0.4271444,4893 -20233,COc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1,0,0.62726974,1789 -20236,CC(CO)Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.738789,804 -20245,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1,0,0.19225721,14451 -20264,CCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1,0,0.17518307,15667 -20269,Fc1ccccc1CSc1nc2ccccc2[nH]1,0,0.4552267,4331 -20276,CCOC(=O)c1c(C)nc2ccccc2c1C,0,0.39459488,5656 -20277,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C#N)CC2,0,0.39019984,5776 -20281,CCC(CC)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.12722899,19200 -20291,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(N)=O)n2-c1ccc(OC)cc1,0,0.18827948,14747 -20325,Cc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.11304914,20296 -20329,CNC(=O)COc1ncnc2sc(C)c(C)c12,0,0.2596316,10512 -20338,Cc1csc(NC(=O)C2COc3ccccc3O2)n1,0,0.3263043,7733 -20342,CC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15794007,16937 -20363,CCOc1ccccc1-c1cc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.5071009,3440 -20407,Cc1ccnc2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)nn12,0,0.19036672,14596 -20414,CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C,0,0.22393157,12447 -20446,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)no1,0,0.09032765,21814 -20447,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(F)cc2)cc1,0,0.063791074,22997 -20468,C=CCn1c(NC(=O)CC)c(C(=O)OCC)sc1=S,0,0.22602868,12329 -20474,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.13877895,18349 -20505,CCCC(C(=O)Nc1nccs1)c1ccccc1,0,0.1862171,14908 -20536,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Cl)cc1,0,0.4223593,5004 -20564,Cc1noc(C)c1COc1cccc(C(=O)NCc2ccccc2Cl)c1,0,0.36094192,6631 -20565,O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.7965953,449 -20566,CCOc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.2579396,10589 -20587,CC(C)(C)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.56922495,2507 -20619,Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C,0,0.49831206,3578 -20650,CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O,0,0.14434743,17962 -20671,CC(=O)c1cc2c(cc1NC(=O)c1c(-c3ccccc3)noc1C)OCO2,0,0.4823821,3842 -20680,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)cc1,0,0.08996771,21838 -20706,COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1,1,0.9337377,30 -20711,Cc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1,0,0.19335485,14384 -20715,CN(C)/N=C/C=C1\CC/C(=C\c2ccc(F)c(F)c2)C1=O,0,0.81135756,378 -20725,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.12207211,19608 -20753,CC1CN(S(=O)(=O)c2cccc(C(=O)NCCCn3ccnc3)c2)CC(C)O1,0,0.15409854,17204 -20760,CCCCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.24067833,11523 -20778,CCOc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.27655208,9725 -20823,Cc1cc(=O)n2ccccc2c1C#N,0,0.32584876,7762 -20826,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1,0,0.2459374,11223 -20827,CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.13563956,18575 -20833,Cc1cc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12,0,0.23797032,11669 -20859,CC(c1ccco1)N(C(=O)C12CC3CC(CC(C)(C3)C1)C2)c1ccccn1,0,0.21172348,13214 -20877,Cc1ccc(-c2nnc(-n3nnc4ccccc43)c3ccccc23)cc1,0,0.5599708,2621 -20915,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4)ccc1c23,1,0.6853012,1238 -20921,COC(=O)c1ccc(CSc2nnc(Nc3ccc(OC)cc3)s2)o1,0,0.54152066,2890 -20922,COc1cccc(C(=O)Nc2nc(C)cs2)c1,0,0.29522818,8900 -20944,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Cl)s1,0,0.5612804,2605 -20951,CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.50706637,3444 -20955,CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1,0,0.32721043,7704 -20960,COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1OC,0,0.10878277,20614 -20977,Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12,0,0.42698678,4900 -21005,Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14191101,18148 -21008,CCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1OCC,0,0.19716173,14106 -21010,Cc1cc(C)n2nc(C(=O)NCc3ccccc3)nc2n1,0,0.108881995,20609 -21013,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.11585392,20078 -21014,CCOC(=O)c1cc(C(=O)OCC)cc(-n2cc(O)c(C(=O)OCC)n2)c1,0,0.23588401,11778 -21017,Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1,0,0.15767448,16951 -21037,CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C,0,0.58434576,2319 -21041,Cn1nnnc1SCc1nnc(-c2ccccc2Br)o1,0,0.20392305,13708 -21098,Cc1cc(C)n2nc(C(=O)Nc3nccs3)nc2n1,0,0.18384348,15073 -21120,COc1ccc(NC(=O)COC(=O)c2c(C)noc2C)c(OC)c1,0,0.13695419,18477 -21134,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.25421962,10752 -21140,CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.16470225,16436 -21141,Cc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1,0,0.08746265,21981 -21151,CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-],0,0.7955311,454 -21185,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1,0,0.19936864,13979 -21186,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(Cl)cc1,1,0.71374625,1003 -21201,CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1,0,0.44360262,4580 -21260,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1,0,0.088803604,21905 -21267,Nc1nnc(SCCOc2cccc(Br)c2)s1,0,0.277447,9679 -21293,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.1863747,14896 -21335,CCSc1nnc(NC(=O)Cc2cccc(OC)c2)s1,0,0.18515974,14985 -21336,C[NH+](C)CC(C)(C)CNS(=O)(=O)c1cccc(Cl)c1Cl,0,0.30861217,8386 -21343,Cc1occc1-c1nnc(SCC(=O)N(C)CCC#N)n1N,0,0.044932615,23358 -21358,COCCNC(=O)CSc1nc(-c2ccccc2)cs1,0,0.17492825,15691 -21372,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1,0,0.19691342,14128 -21402,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1,0,0.20290458,13760 -21404,O=C1CSC2=NCN(c3ccccc3)CN12,0,0.17862885,15442 -21424,N#CC1=C(N)N2C(=O)CSC2=C(C(N)=O)C1c1ccccc1,0,0.29776844,8810 -21425,Clc1ccccc1-c1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1,0,0.8516158,196 -21449,CCOP(=O)(OCC)C(C)(C)NC(=O)C(Cl)(Cl)Cl,0,0.2105108,13292 -21461,C=CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.09890504,21280 -21463,CCOc1ccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1,0,0.5580656,2642 -21467,Fc1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)cc1,0,0.3724019,6285 -21470,O=C(CNC(=O)c1ccccc1)NCC1COc2ccccc2O1,0,0.1123101,20352 -21482,CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(N)=O,0,0.119318746,19803 -21504,Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC(C)C(C)C)n3N)c3ccccc3n2)cc1,0,0.42328706,4979 -21505,CCCCC(=O)Nc1ccccc1Oc1ccccc1,0,0.3042923,8554 -21524,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C)o2)NC(=O)N1,0,0.40758076,5327 -21528,Cc1cccc(N2CC(O)=C(c3nc4ccccc4n3C)C2=N)c1,0,0.647834,1564 -21531,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CCC(=O)O)c1nc2ccccc2s1,1,0.78008544,535 -21557,CCOC(=O)c1sc2ncnc(NCc3ccco3)c2c1C,0,0.5814138,2348 -21559,CNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20251666,13789 -21611,CCN=C1NN=C(c2ccc(C)cc2)CS1,0,0.34738165,7037 -21647,Cc1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.2632924,10323 -21648,CC(NC(=O)c1ccccc1NC(=O)CSc1nnnn1C)c1ccccc1,0,0.14207041,18138 -21687,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCCC1,0,0.11303169,20297 -21689,Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cccs1,0,0.62779003,1784 -21720,CCOc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.20034975,13911 -21740,O=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccs1,0,0.31411797,8161 -21746,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C,0,0.29548445,8890 -21762,CCCc1ccc(-c2cc(N)n[nH]2)cc1,0,0.3215103,7921 -21777,COc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.10152867,21127 -21779,CC(C)(C)c1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1,0,0.5265667,3115 -21804,COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1,0,0.20851955,13422 -21811,Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1,0,0.31789422,8030 -21839,O=C(Nc1cccnc1)c1cc(F)cc(F)c1,0,0.20001698,13933 -21864,O=C(COC(=O)Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.07555466,22562 -21883,COc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.1845447,15032 -21894,CC(C)N(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)C(C)C,0,0.3067919,8451 -21896,COc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1OC,0,0.061846193,23059 -21898,CCN(CC)P(=O)(NC(=O)C(Cl)(Cl)Cl)N(CC)CC,0,0.2506977,10945 -21910,CC(C)N(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)C(C)C,0,0.5554091,2679 -21923,CCc1cccc2c(C(=O)COC(=O)c3c(C)noc3C)c[nH]c12,1,0.33932507,7290 -21929,COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.47209603,4020 -21964,CCCNC(=O)NC(=O)CSc1nnc(C)n1N,0,0.06859633,22848 -21967,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.2576246,10599 -21969,COc1ccc(NC(=O)CC#N)cc1OC,0,0.18366788,15083 -21987,Cc1ccccc1OCCSc1nnc(-c2ccncc2)n1C,0,0.19631569,14179 -22000,CC(C)c1ccccc1NC(=S)NN(Cc1ccccc1)c1ccccc1,0,0.65640026,1474 -22009,CN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.09424014,21569 -22042,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCO)Cc1ccccc1,0,0.1933308,14385 -22046,CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)n[nH]c2=O)cc1,0,0.13665307,18504 -22058,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1,0,0.25300252,10811 -22060,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN)c1,0,0.23354834,11910 -22061,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(Cl)c1,0,0.34642854,7069 -22064,Cc1ccccc1-c1nn[nH]n1,0,0.10384577,20967 -22065,CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,0,0.46047008,4234 -22071,CC(C)(C)NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.1063604,20788 -22076,COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.11912252,19821 -22081,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.32542714,7782 -22117,CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1,0,0.521172,3207 -22171,CCOC(=O)C1CCN(C(=O)c2cccnc2Cl)CC1,0,0.07478764,22598 -22177,CC(C)CNC(=O)COC(=O)c1cncc(Br)c1,0,0.14659642,17808 -22187,CS(=O)(=O)c1cccc(C(=O)NCc2ccc(F)cc2)c1,0,0.14175132,18160 -22188,CCNC(=O)NC(=O)C(C)Sc1ccc2c(c1)OCCO2,0,0.11442698,20195 -22194,Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.3214888,7923 -22214,COc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1,0,0.18103509,15277 -22221,CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.32043508,7953 -22252,CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.306412,8468 -22256,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17702036,15545 -22267,C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.071216986,22753 -22268,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1cccc([N+](=O)[O-])c1,0,0.6077275,2011 -22271,CCOc1ccc(C(C)=O)cc1CC(C(N)=O)C(N)=O,0,0.0904523,21802 -22277,COCCNCCOc1ccccc1-c1ccccc1,0,0.40741634,5336 -22284,COc1cc(C=O)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.36182454,6611 -22302,CCc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.3009305,8688 -22304,Cc1cccc(C2NS(=O)(=O)N=C2N)c1,0,0.083657004,22176 -22308,CCOc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,0,0.12557267,19323 -22313,COc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC,0,0.48602697,3785 -22328,COc1cc2cc(C(N)=O)c(N)nc2cc1OC,0,0.4398736,4646 -22337,Nc1nc(Nc2ccc(Cl)cc2)nc2ccccc12,0,0.7646513,630 -22363,CC1CN(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC(C)O1,0,0.18967721,14644 -22367,Cc1c(SCCO)c(=O)[nH]c2cc3c(cc12)OCO3,0,0.5260544,3124 -22368,Cc1ccc(C(=O)N2CC3(C(C)C)CN(C(=O)c4ccc(C)cc4)CC(C(C)C)(C2)C3=O)cc1,0,0.19177707,14490 -22397,CC(C)NCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.30205837,8630 -22405,CCC(C)NCCCOc1cc(Cl)ccc1Cl,0,0.26092574,10451 -22415,CC1(C)N=C(N)NC(Nc2cccc(Br)c2)=N1,0,0.28130454,9482 -22435,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.25143754,10909 -22448,COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1,0,0.16319889,16552 -22488,COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C,0,0.7383705,807 -22502,O=C1CCCC/C1=C/Nc1ccc(C(=O)O)cc1,0,0.23424575,11868 -22512,O=C1NC(=S)N/C1=C\c1cccc([N+](=O)[O-])c1,0,0.4162633,5130 -22557,CC1CCC(NCC(O)c2ccccc2)CC1,0,0.16167141,16666 -22567,CC1C/C(=N\NC(=S)NC(C)C)CC(C)(C)C1,0,0.2597934,10507 -22629,CNC(=O)COC(=O)c1cccnc1SC,0,0.090201445,21819 -22646,COc1cccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1,0,0.7852602,508 -22650,CCC(CC)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.19173838,14493 -22678,Cc1cc(C)nc(NC(=O)CSc2nc3cc(Cl)ccc3s2)n1,0,0.47564244,3958 -22689,COc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(OC)c1,0,0.069279864,22824 -22700,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.106669426,20760 -22704,CCNC(=O)CSc1ncnc2sccc12,0,0.18440919,15043 -22711,CCCc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1,0,0.57916296,2372 -22716,COCCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1,0,0.24669619,11176 -22726,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.13029975,18962 -22758,Cc1cc(C)cc(C(=O)N(c2ccccn2)C(C)c2ccco2)c1,0,0.51855296,3253 -22764,CCOC(=O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13875903,18351 -22810,C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1,0,0.20895393,13391 -22833,Cc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1,0,0.19299065,14404 -22840,Cc1ccccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.043780383,23368 -22842,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(C(C)C)cc1,0,0.33630234,7391 -22847,CCC(C)NC(=O)CO/N=C/c1ccc(C(=O)OC)cc1,0,0.16716856,16250 -22876,CCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.11577612,20083 -22889,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)NC1CCS(=O)(=O)C1,0,0.10815197,20661 -22898,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.047999587,23325 -22901,O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.0940274,21579 -22917,CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.3162883,8082 -22938,CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl,0,0.15016018,17514 -22953,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(C(F)(F)F)c1,0,0.36093894,6632 -22966,Cc1ccc2nc(SCc3nnc(-c4ccccc4Br)o3)[nH]c2c1,0,0.47216308,4018 -22972,Cc1nc(NCc2ccco2)c2c(C)c(C)sc2n1,0,0.64044434,1646 -22986,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1C,0,0.19700338,14122 -23030,Cn1cnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.21898547,12755 -23054,C/C(N)=C(/C#N)C(=O)COC(=O)CCC1CCCC1,0,0.07723054,22476 -23081,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)no1,0,0.10582805,20833 -23087,O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1,0,0.83056945,281 -23101,NC(=O)CSCc1nc2ccccc2s1,0,0.17718048,15533 -23114,O=C(CCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.3751095,6203 -23120,CCCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1,1,0.5285488,3087 -23122,COc1cc(/C=C/C(=O)NNc2c(F)c(F)cc(F)c2F)ccc1OC(F)F,0,0.53775847,2954 -23183,CSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1,0,0.09524083,21503 -23205,Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(OCCC(C)C)cc1,0,0.5692931,2506 -23210,Cc1cnc(NC(=O)CSc2ccccc2)s1,0,0.32994166,7608 -23211,Cc1cccc(C(C)C)c1NC(=O)CSc1nncn1C,0,0.114986815,20145 -23227,CC(C)C(C)(C#N)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.63717407,1681 -23256,C=CCn1c(C)cc(-c2csc(N)n2)c1C,0,0.3159463,8095 -23278,COCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.46799985,4109 -23295,COc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(OC)c1OC,0,0.5656067,2555 -23313,O=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1,0,0.06485359,22969 -23326,CCOC(=O)c1ccc(N2Cc3ccccc3C2=N)cc1,0,0.47928044,3893 -23337,COc1cccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)c1O,0,0.39175084,5736 -23345,CC(C)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.13883184,18348 -23366,OCCN(/C=N/c1nc(-c2ccc(Br)cc2)cs1)CCO,0,0.46515733,4155 -23373,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.16279341,16576 -23377,COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.25611967,10666 -23379,CNc1nc2c3ccccc3n(C(C)=O)c2s1,0,0.51420945,3320 -23422,CCCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CCC,0,0.10168118,21114 -23426,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(O)cc1,0,0.15122384,17428 -23432,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1C,0,0.35825884,6724 -23446,N#Cc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1,0,0.21115877,13251 -23480,COc1cccc(-c2nnc(SCc3nc4ccccc4s3)n2C)c1,0,0.37810606,6126 -23503,O=C(O)CCC(=O)Nc1nc2ccccc2s1,0,0.1577438,16947 -23527,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.33405247,7470 -23528,CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC,0,0.24298579,11387 -23542,Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.37612507,6187 -23545,NC(=O)CC1SC(N)=NC1=O,0,0.10341231,20999 -23560,Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1,0,0.6717281,1344 -23561,CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)n1,0,0.085057884,22106 -23570,O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2sccn12,0,0.25197718,10871 -23571,CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.5806735,2355 -23595,CCOc1ccccc1Nc1ncccc1C(=O)O,0,0.13276082,18789 -23607,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccccc2)c2ccccc2)cc1,0,0.46086305,4223 -23628,Cc1cc(CN2CCCCC2)oc1C(=O)O,0,0.09789639,21335 -23639,Clc1cccc(NC2=NCCC2)c1,0,0.2402807,11548 -23640,C=CCn1c(-c2ccoc2C)n[nH]c1=S,0,0.17138432,15940 -23645,CCNCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.44045392,4638 -23662,CC1=Nc2ccccc2/C1=C\c1nc(-c2ccccc2)oc1O,0,0.76196986,652 -23667,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1F,0,0.08359118,22179 -23710,Cc1cccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1,0,0.5571696,2653 -23711,CC(Cl)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.18598427,14922 -23721,COc1ccc(CCNCc2ccncc2)cc1OC,0,0.17169788,15926 -23741,Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2nonc2N)o1,0,0.65479743,1493 -23749,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1,0,0.67749023,1302 -23750,CCN(c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)C(C)C,0,0.17486005,15700 -23767,S=C1NC(c2ccccc2)=NCN1c1ccccc1,0,0.35887206,6700 -23776,Cc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.26705915,10164 -23777,N#CCCn1c(=S)[nH]c2ccccc21,0,0.15010631,17520 -23801,CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.4850606,3804 -23804,CC1CCCCN1C(=S)NCCc1ccccc1,0,0.24010085,11559 -23814,CC(=O)NC12CC3CC(CC(CC(=O)O)(C3)C1)C2,0,0.11273726,20316 -23825,Cc1ccccc1OCC(=O)NN1Cc2ccccc2C1=N,0,0.2801727,9536 -23827,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O,0,0.06161281,23064 -23851,Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc2c1,0,0.35205352,6889 -23870,Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.2229102,12512 -23873,CC(=O)c1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1,0,0.12559184,19321 -23889,CC(C)NC(=O)CSCc1c(Cl)cccc1Cl,0,0.2519178,10876 -23893,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCC2,0,0.08505848,22105 -23904,Cc1nc2nc[nH]n2c(=O)c1CC(=O)O,0,0.11431439,20210 -23908,CCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1,1,0.18119591,15268 -23911,COc1ccc(Nc2nc(C)cc(=O)[nH]2)c(OC)c1,0,0.3712207,6315 -23943,CCOC(=O)c1sc(NC(=O)c2sccc2C)cc1C,0,0.5463505,2821 -23947,Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.9023857,71 -23952,CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C,0,0.72118527,940 -23956,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.13235715,18816 -23963,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.2843064,9344 -23968,CC(OC(=O)CCCOc1ccccc1)C(=O)NC(N)=O,0,0.11788972,19935 -23972,CCOc1ccc(OCCCC(=O)O)cc1,0,0.15718128,16992 -23981,COC(=O)[C@H](C)NC(=O)COc1ccccc1,0,0.06659358,22917 -23986,O=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.118388265,19889 -24003,COc1ccccc1NS(=O)(=O)c1ccc(O)cc1,0,0.44183776,4610 -24012,CCC(CC)NC(=O)c1ccc2c(c1)OCCO2,0,0.16796117,16190 -24013,CC(Sc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24051379,11532 -24051,CCCCNC(=S)N/N=C/c1ccc(C)s1,0,0.29486343,8908 -24062,CCCOc1c(Cl)cc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.6574846,1469 -24070,CCOc1ccc(NC(N)=O)cc1OCC,0,0.14593635,17861 -24086,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)c1,0,0.111350305,20428 -24110,O=C(NCc1cccs1)c1ccccc1,0,0.21224385,13185 -24116,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1,0,0.1571961,16990 -24119,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1,0,0.15401252,17210 -24120,C=C(C)CN(CC)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.15851633,16886 -24121,Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C)c1,0,0.44631186,4519 -24140,CC(C)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.15129603,17425 -24152,CCC(CC)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.15320285,17269 -24209,O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)cc1Cl,0,0.12562436,19319 -24246,CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N,0,0.41341218,5203 -24266,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.3219806,7905 -24281,Cn1ccnc1SCC(=O)c1cccc(Br)c1,0,0.22687744,12278 -24295,Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)o1,0,0.4641976,4172 -24298,CC(=O)Nc1ccc(SC(C)C(=O)NC(N)=O)cc1,0,0.13970847,18287 -24327,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC,0,0.06190418,23057 -24338,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.052629992,23263 -24351,COc1cc(C(=O)OCC(=O)N(C)C)cc(NC(=O)c2ccco2)c1OC,0,0.18540703,14960 -24377,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCc1ccco1,0,0.37392914,6242 -24379,CC(C)NC(=O)NC(=O)COC(=O)CCOc1ccccc1,0,0.08013378,22337 -24409,CC(C)NC(=S)N/N=C/c1cccs1,0,0.28717735,9222 -24422,COc1ccc(C)cc1NC(=O)COC(=O)C1CC1,0,0.06743143,22892 -24431,O=C(O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.112486236,20342 -24434,CCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2c1,0,0.5319934,3031 -24461,CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.15749985,16968 -24469,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCc1ccc2c(c1)OCO2,0,0.099718906,21223 -24487,CCOc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.2093111,13370 -24516,Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br,0,0.8311919,278 -24535,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(Cl)c2)CC1,0,0.2603728,10473 -24545,O=C(O)Cc1csc(NC(=O)c2ccco2)n1,0,0.11085588,20473 -24547,COc1cccc(NC(=O)CSc2nc(C)cs2)c1,0,0.19647513,14167 -24552,Cc1cccc2c(C(=O)O)c3c(nc12)CCCCC3,0,0.30680948,8450 -24561,N#CC(=C=[N-])C1=C(C#N)C(c2ccccc2F)C([n+]2ccccc2)C(O)(C2CC2)N1,0,0.5721432,2477 -24584,CN(C)c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1Br,0,0.35111406,6930 -24621,Nc1cccnc1Sc1cc(Cl)cc(Cl)c1,0,0.6492589,1546 -24623,C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC,0,0.30392826,8571 -24626,CC1CC(Nc2cccc(O)c2)=CC(=O)O1,0,0.28695476,9238 -24650,COc1cc2c(cc1OC)C(=O)CCS2,0,0.4204367,5041 -24663,CC1CCN(Cc2csc(N)n2)CC1,0,0.1378686,18412 -24688,COC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.17176893,15922 -24689,CC(Cc1ccccc1Sc1ccccc1O)N(C)C,0,0.3635186,6555 -24700,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.11791183,19932 -24709,Cn1nnnc1SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.09083824,21777 -24721,CCCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.14040717,18238 -24731,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1,0,0.41786233,5096 -24733,O=C(CSc1nc2ccccc2o1)Nc1nc2ccc(Br)cc2s1,0,0.8448806,223 -24751,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15064256,17479 -24768,CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12,0,0.3652741,6489 -24770,CC(C)NC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.18053715,15308 -24822,COc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.4072239,5340 -24824,CNC(C)Cc1ccccc1Sc1ccc(O)cc1,0,0.52997035,3063 -24828,Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)sc2c1,0,0.7670391,610 -24877,Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c(C)c1,0,0.7739793,570 -24882,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.3763818,6175 -24887,CC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.5096474,3391 -24891,CCc1c(C)sc(NC(=O)CCc2ccc(OC)cc2)c1C(N)=O,0,0.6180068,1885 -24909,CNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,0,0.123806775,19464 -24934,CCOc1cc(CNC(C)C)c(Cl)cc1OCC(=O)NCCc1ccccc1,0,0.35133642,6920 -24936,Cc1cccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)c1C,1,0.8389077,245 -24937,O=C(NNc1cccc(Cl)n1)Nc1cccc(Cl)c1,0,0.38792565,5837 -24941,COc1ccc(C2=C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3C)c3ccccc3O2)cc1OC,0,0.7818151,525 -24953,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.17473994,15708 -24965,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.108155094,20660 -24970,Cc1nn(C)c(C)c1/C=N/NC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.49275947,3660 -24981,O=C(NCCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.17353614,15801 -25011,Cc1ccccc1N(CC(=O)N/N=C/c1ccc(Cl)cc1)C(=O)c1ccccc1,1,0.44767416,4478 -25019,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl,0,0.17108235,15956 -25034,CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.5686356,2515 -25039,CC(NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1,0,0.14723483,17767 -25061,COC(=O)/C=C1\S/C(=N/NC(=O)c2ccccc2)NC1=O,0,0.36692625,6446 -25065,NCC1c2ccccc2CSc2ccccc21,0,0.40582246,5369 -25070,Cc1cccnc1Sc1c([N+](=O)[O-])ncn1C,0,0.42355254,4968 -25073,CCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12,0,0.65138227,1521 -25075,CCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.311511,8265 -25105,CCNC(=S)NNC(=O)c1ccccc1OC(F)F,0,0.17450073,15729 -25108,CCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C,1,0.6896908,1198 -25121,CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1,0,0.21264209,13149 -25144,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1,1,0.8719443,131 -25150,CCn1cc([N+](=O)[O-])c(C(=O)N2CCCC2)n1,0,0.119095095,19824 -25151,CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.29656985,8854 -25156,CCCSC(=O)N(CC)CC(=O)Nc1c(CC)cccc1CC,0,0.0613665,23075 -25160,COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.6991571,1126 -25179,CC1CC(Nc2ccccc2)=CC(=O)O1,0,0.23999959,11564 -25185,CC1CC(Nc2ccccc2N)=CC(=O)O1,0,0.19557063,14231 -25249,O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1,0,0.41633263,5125 -25252,COC(=O)c1cc2c(C)cc3ccc(C)cn3c-2c1C(=O)OC,0,0.4910979,3699 -25281,O=C(COC(=O)C1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1ccccc1,0,0.20985776,13330 -25306,COc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.14885077,17623 -25313,Nc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1,0,0.48419607,3818 -25317,Cc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0,0.59276724,2197 -25332,Cn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.5077255,3426 -25349,CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1,1,0.8661467,149 -25357,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3CCC(C)CC3C2=O)cc1,0,0.27768332,9665 -25370,Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.43691686,4708 -25395,COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC,0,0.6041912,2056 -25399,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(C)s1,0,0.40208432,5469 -25410,Cc1nnc(Nc2ccccc2)n(N)c1=O,0,0.14229582,18120 -25420,CCOc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,0,0.63444793,1713 -25422,Cc1cccc(C)c1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1,0,0.33257353,7513 -25424,C/C(Cl)=C/CSc1nn2c(=O)c3ccccc3nc2s1,0,0.49132404,3692 -25492,COC(=O)NNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.3043572,8553 -25505,CCOC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O,0,0.22662735,12292 -25531,Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.55128604,2746 -25562,COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1,0,0.3134505,8188 -25570,C/C(=N/OCC(=O)Nc1ccc(C)cc1C)c1cccs1,0,0.23495987,11819 -25583,N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN,0,0.4557124,4317 -25601,CN(C)C(=O)c1ccccc1Sc1ccc(Cl)cc1Cl,0,0.44133216,4620 -25640,Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.7430847,778 -25643,O=C(Cc1ccccc1)NC(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.48822626,3739 -25651,NC(=O)c1cccnc1Oc1cccc(Cl)c1,0,0.24958423,11002 -25663,CCCc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)c3ccccc3n2)cc1,1,0.9631053,2 -25665,CCCCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)cc1,0,0.63554627,1698 -25672,CCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,0,0.5548845,2687 -25682,CCCN1C(=O)/C(=C/c2ccco2)SC1=Nc1ccc(OC)cc1,0,0.6544474,1497 -25707,Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1,0,0.7813832,526 -25713,Cc1cccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)c1,0,0.41913575,5065 -25714,Cc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c1,1,0.93950224,26 -25728,Cc1cccc(-n2c(-c3csc(C(C)C)c3)n[nH]c2=S)c1,0,0.5178025,3269 -25735,CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)cc1OCC,0,0.6866016,1228 -25768,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1cccc(C)c1,0,0.702053,1102 -25769,Cc1nc(SCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])[nH]1,0,0.43370458,4765 -25772,N#C/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.6461827,1582 -25778,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F,0,0.077584274,22459 -25790,COc1ccccc1NC(=S)NNC(=O)c1cc(C)n(C)n1,0,0.1920632,14467 -25792,Cc1nn(C)c(C)c1/C=C/C(=O)c1ccccc1,0,0.8693505,140 -25809,CCOC(=O)COc1ccccc1-c1ccno1,0,0.24993433,10987 -25811,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1,0,0.30868167,8384 -25850,CC(C)(CO)NCc1cc(Br)ccc1OCc1ccccc1,0,0.448282,4463 -25868,Cc1occc1C(=O)NNC(=O)Cc1ccccc1,0,0.111691795,20404 -25873,C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)C(C)C)c1,0,0.44002646,4643 -25907,Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1,0,0.8266259,302 -25916,Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C,1,0.6239076,1835 -25934,OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H]1CCCN1,0,0.4873471,3760 -25948,CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1,0,0.8197361,339 -25957,CC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1,0,0.20071283,13887 -25965,CCOC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(C)cc1)C2=O,0,0.28944567,9123 -25966,CCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.33106682,7567 -25972,Cc1c(/C=N/NC(=O)c2ccc3c(c2)OCO3)cnn1C,0,0.27695557,9705 -25975,CCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1,0,0.7281302,877 -25992,CC(NC(=O)C1(C)CC1(Br)Br)C(C)(C)C,0,0.18719886,14833 -26007,C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1,0,0.29945394,8746 -26016,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15001105,17531 -26024,COc1ccc(OC)c(/C=N/NC(=O)c2csc3ccccc23)c1,0,0.7761499,559 -26027,Cn1cc(C(=O)Nc2cccc(F)c2)cn1,0,0.15905495,16849 -26028,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(Cl)cc2)n1,0,0.78543407,507 -26031,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.2441402,11317 -26063,Cc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.40791592,5320 -26066,CNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1,0,0.16421849,16468 -26074,CCC(=O)N/C(=N\OCc1ccc(F)cc1)c1nonc1NC(=O)CC,0,0.114524,20189 -26082,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccc(F)cc1,0,0.5793508,2369 -26088,COc1cc(Br)cc(/C=N/NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1O,0,0.3938448,5675 -26097,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccccc1,0,0.11238528,20345 -26103,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.7971159,445 -26104,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.86175555,162 -26107,NNC(=O)c1cccc(COc2cccc(Br)c2)c1,0,0.42038298,5044 -26163,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1OC,0,0.12787822,19151 -26194,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,0,0.26264977,10362 -26218,CCOc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C,0,0.49615443,3612 -26249,CCOC(=O)c1cc(Br)c(=O)n2ccccc12,0,0.24338828,11356 -26256,Cc1c([N+](=O)[O-])c(C(=O)N2CCCC2)nn1C,0,0.14802252,17692 -26271,CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C,0,0.41697443,5116 -26275,CCCCCCCC(=O)N/N=C(/C)c1c(O)cc(C)oc1=O,0,0.16997026,16044 -26287,CCCC#C/C=C1/Cn2c(nc3ccccc32)S1,0,0.41262937,5216 -26288,Fc1ccccc1CSc1nncn1NC/C=C/c1ccccc1,0,0.2665565,10182 -26292,Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1,0,0.32772622,7684 -26295,Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1,0,0.22525558,12372 -26298,COc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1,0,0.26265866,10360 -26303,CCCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O,0,0.21631156,12903 -26323,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccccc2)cc1,0,0.1970716,14112 -26333,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.40493703,5390 -26341,O=C(CCc1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.75217813,722 -26342,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1,0,0.15132946,17419 -26364,CCN1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1,0,0.3392983,7291 -26397,Cc1nnc(NC(=O)c2ccc(Br)cc2)s1,0,0.14732884,17760 -26425,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.25337037,10793 -26455,CCOC(=O)CNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.15413137,17201 -26456,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,0,0.47506294,3973 -26458,Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3,0,0.5810938,2349 -26459,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1,0,0.09113213,21755 -26485,CC(C)CNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.085417174,22087 -26492,Cc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)c1,0,0.13517411,18614 -26518,COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl,0,0.21154813,13231 -26525,CCc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.29438683,8926 -26532,CCNC(=O)COC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.1636628,16516 -26558,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,0,0.2790602,9601 -26585,COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(Br)cc1)C2=O,0,0.36428988,6523 -26597,CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nc2ccccc21,0,0.39653188,5602 -26625,COc1ccc(C(=O)c2sc(Nc3ccccc3)c(C(=O)Nc3ccc(OC)c(OC)c3)c2N)cc1,0,0.8691151,142 -26677,CC(C)CNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.092956014,21647 -26697,C=CCc1cc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)cc(OC)c1O,0,0.40645278,5358 -26716,Cc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1,0,0.4648319,4157 -26730,Cc1cccnc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.1765216,15573 -26733,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19358112,14365 -26737,CCn1nc(C)cc1-c1n[nH]c(=S)n1N,0,0.13793966,18408 -26742,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.36562586,6477 -26743,CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.08414816,22155 -26746,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,0,0.33102727,7568 -26751,Cc1ccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.54562867,2832 -26755,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1,0,0.45460668,4343 -26757,C/C(=C\C(=O)O)C(=O)Nc1nccs1,0,0.30852765,8392 -26761,Cn1c(=O)c2c(=O)cc(NNC(=O)C(C)(C)C)[nH]c2n(C)c1=O,0,0.32832742,7661 -26785,CC(=O)Nc1ccc(C(=O)O)cc1,0,0.07168973,22737 -26791,CCCCO,0,0.21371725,13076 -26831,Oc1c(I)cc(Cl)c2cccnc12,0,0.69463575,1158 -26862,CC(C)O,0,0.23581046,11782 -26876,ClC(Cl)Cl,0,0.29903904,8769 -26905,C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(C)cc1,0,0.2670197,10168 -26917,CNC(=O)Cc1csc2ccc(Cl)cc12,0,0.24921405,11035 -26930,O=C1CC(N(CCc2ccccc2)C(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1c1c(Cl)cccc1Cl,0,0.63341916,1724 -26954,COc1ccc(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)cc1,1,0.89110184,90 -26956,CN(C(N)=S)c1ccccc1,0,0.1622154,16627 -26957,O=C(Cn1ccsc1=NC(=O)C(F)(F)F)c1ccccc1,0,0.3137729,8176 -26974,COc1ccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)cc1OC,0,0.12163532,19636 -26981,Cc1cccc(C)c1-n1nnnc1C(C)(C)N=Cc1ccc(Cl)cc1Cl,0,0.40199953,5471 -26983,CCOc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1,0,0.33752885,7352 -26988,CCn1c2ccccc2c2cc(NC(=O)COc3ccc(OC)cc3)ccc21,0,0.89954597,74 -27002,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.12162605,19637 -27030,CN(/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1,0,0.33602676,7410 -27031,COc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.2317282,12013 -27035,CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1,0,0.500837,3540 -27052,C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1,1,0.26869664,10096 -27063,CCCCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1OCC,0,0.6293509,1767 -27067,CCOC(=O)c1sc(N)nc1C(C)(C)C,0,0.18434417,15049 -27071,COc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1,0,0.58674705,2284 -27074,Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3Cl)n2)cc1,0,0.4255676,4923 -27075,Cc1ccnc(NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.29851368,8786 -27078,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.27112138,9989 -27087,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1,0,0.33746684,7357 -27092,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1,0,0.3667536,6453 -27162,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C,0,0.22864515,12183 -27174,Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccc(F)cc1,0,0.40061292,5512 -27185,Cc1[nH]c2ccccc2c1C(=O)CN1CCC2(CC1)OCCO2,0,0.35112992,6929 -27190,COc1cccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c1,0,0.4643869,4170 -27191,COc1ccc(OC)c(Nc2nc(N)nc(CSc3nnc(N)s3)n2)c1,0,0.6379428,1669 -27200,CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.15913351,16844 -27204,C=C(C)CSc1nnc(-c2ccc(OC)cc2)n1N,0,0.16647176,16295 -27258,CC(/C=C\c1cccnc1)=C/C(=O)[O-],0,0.5587109,2634 -27263,COc1cc(NC(=O)CC2NCCNC2=O)cc(OC)c1,0,0.11343891,20273 -27272,Cc1ccc(Cl)cc1NC(=O)N[C@@H](C)C(=O)O,0,0.13416998,18684 -27280,Cc1cccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)c1,0,0.6088286,1993 -27307,CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C,0,0.53948015,2929 -27313,O=S(=O)(c1cccs1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.78425133,515 -27319,O=C(Nc1nnc(-c2ccccc2SCc2ccccc2)s1)Nc1ccccc1F,0,0.55656374,2661 -27323,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.8195802,340 -27335,CC(=NC(C)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.23466974,11836 -27346,Cc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,0,0.57620704,2422 -27353,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1,0,0.11169703,20403 -27355,CCN1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.30662024,8460 -27383,CCn1c(=N)n(CC(=O)c2ccc(OC)cc2)c2ccccc21,0,0.6087013,1997 -27404,O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2,0,0.61054486,1970 -27407,CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12,0,0.74274147,780 -27425,CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)n2N)cc1,1,0.52189493,3198 -27432,Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,0,0.11471856,20177 -27433,Cc1cc(C)cc(NC(=O)CCc2nc3ccccc3[nH]2)c1,0,0.4156336,5142 -27442,CN(C)c1ccc(CNC(=O)c2ccc(CNc3c(N4CCCCC4)c(=O)c3=O)cc2)cc1,0,0.2843126,9342 -27452,Cc1cc(OCCn2cc(/C(N)=N/O)c3ccccc32)ccc1Cl,0,0.5598375,2624 -27464,COc1cc(OC)c(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.10230442,21075 -27491,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1,0,0.4080412,5317 -27515,COc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)c1,0,0.32972202,7614 -27525,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.10620549,20796 -27526,COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC,0,0.6804,1276 -27533,Clc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.71631163,981 -27571,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1,0,0.46716407,4125 -27584,NC(=O)C[n+]1cccc2ccccc21,0,0.16145484,16684 -27587,COC(=O)c1cn(NC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.17639868,15578 -27617,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.23440315,11853 -27644,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl,0,0.47622022,3946 -27646,CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1cccc(F)c1,0,0.48139626,3860 -27655,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccc(Cl)c1,1,0.75221276,721 -27661,Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1,0,0.7000441,1117 -27666,O=S1(=O)CCN(Cc2cccc(Cl)c2)CC1,0,0.18654719,14880 -27672,CCOC(=O)C(C)Oc1ccsc1C(=O)OC,0,0.22247896,12530 -27680,COc1cccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)c1,0,0.56737536,2529 -27681,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1ccccc1Cl,0,0.5882369,2263 -27682,O=c1c2ccccc2nc2n1C(CSCc1ccccc1)CS2,0,0.47527504,3971 -27685,Clc1ccc(NCc2nnsc2Cl)cc1,0,0.26947376,10063 -27704,CN(C)C(=O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.19866292,14023 -27724,O=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1,1,0.59973705,2114 -27744,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.7710139,589 -27746,CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1,0,0.5595266,2627 -27749,CCOc1c(Cl)cnn(-c2ccc(C)cc2)c1=O,0,0.3925037,5715 -27757,CCOc1cccc(Oc2ncccc2C(=O)/C(C#N)=C/N(C)C)c1,0,0.45905468,4259 -27781,Cc1cccc(CSC2=CS(=O)(=O)c3ccccc3N2)c1,0,0.46069685,4226 -27785,CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3Cl)n2)c(Cl)c1Cl,0,0.8282178,292 -27786,N#Cc1c(-c2ccccc2)ccn(Cc2ccc(Cl)cc2)c1=O,0,0.79919547,439 -27805,O=S1(=O)CCN(Cc2ccccc2Cl)CC1,0,0.16037633,16763 -27827,COC(=O)c1sccc1NC(=O)CSc1cccc(Cl)c1Cl,0,0.3628471,6579 -27830,O=c1c2ccccc2nc2n1C(CSCc1cccc(C(F)(F)F)c1)CS2,0,0.5455639,2835 -27855,O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1,0,0.57322264,2462 -27874,Cc1ccc(C(=O)O/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.62988347,1758 -27884,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(Cl)cc1Cl,0,0.8200711,338 -27904,O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.33232528,7522 -27915,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccccc2)o1,0,0.41428518,5184 -27917,Cc1ccc(C(=O)O/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.390964,5754 -27953,CC(C)Sc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.3046995,8539 -27955,COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O,0,0.52825266,3092 -27967,CNc1nc(SC)nc2ccsc12,0,0.2761597,9745 -27986,CCNc1cc(Cl)nc(SC)n1,0,0.25182325,10883 -27992,CSc1nc(Cl)cc(N(CCO)CCO)n1,0,0.22337374,12482 -28028,COC(=O)C(Cc1ccc(OC(=O)c2ccccc2C)cc1)N1Cc2ccccc2C1=O,0,0.44439536,4562 -28044,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1,0,0.76034343,666 -28051,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C)c2C)cc1,0,0.7759855,560 -28053,c1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1,0,0.681001,1271 -28069,COc1ccc(Cn2cnc3sccc3c2=O)cc1,0,0.41549796,5150 -28072,O=c1c2ccsc2ncn1Cc1ccccc1F,0,0.32790595,7675 -28082,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1/C=N/O,0,0.72773534,884 -28087,CCOC(CCNC(=O)c1cn(-c2cccc(C)n2)cn1)OCC,0,0.16843697,16165 -28092,O=c1c2ccccc2nc2n1C(CSc1ccc(Cl)cc1)CN2,0,0.550806,2754 -28113,Cc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1,0,0.26756555,10147 -28115,N#Cc1c(-c2ccccc2)ccnc1Oc1ccccc1,0,0.67059547,1359 -28118,COc1ccc(/C=C/C(=O)c2ccoc2)cc1,0,0.8904983,94 -28125,COc1cccc(N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.30413178,8561 -28156,COc1ccc(Oc2nccc(-c3ccc(F)cc3)c2C#N)cc1,0,0.76066303,662 -28182,O=C1COc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2N1,0,0.3155949,8108 -28188,Cc1ccc(Oc2ncc(CN3CC(C)OC(C)C3)s2)cc1,0,0.343444,7164 -28193,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1,0,0.4636622,4180 -28204,FC(F)(F)c1nc2ccccc2nc1N/N=C/c1c(Cl)cccc1Cl,0,0.819324,342 -28205,Cc1cc(C)n(Cc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.44413573,4569 -28219,CN1C(=O)S/C(=C/c2cccnc2)C1=O,0,0.43284607,4783 -28236,CNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.22062655,12650 -28248,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1Cl,0,0.60587937,2033 -28249,O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.4820629,3848 -28251,Nc1c(-c2ccc(F)cc2)cnc2ncnn12,0,0.36124584,6622 -28255,CNc1c([N+](=O)[O-])cnn1-c1ccccc1,0,0.22831507,12199 -28262,Cn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S,0,0.34128273,7230 -28266,CCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.3492534,6974 -28282,CN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O,0,0.42239827,5002 -28283,CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1/C=C/N(C)C,0,0.6030058,2077 -28306,O=C(Nc1ccccc1)N1CCSc2cc(Cl)ccc21,0,0.39847568,5555 -28381,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2)cc1,0,0.13496035,18624 -28383,C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S,0,0.6130388,1946 -28388,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1Cl,0,0.5053581,3466 -28398,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.66314,1415 -28428,C#CCn1c(S(=O)(=O)Cc2ccc(C)cc2)nc(-c2ccccc2)c1-c1ccccc1,0,0.7389646,802 -28445,CN(C)Cc1cnc2ccc(Cl)cn12,0,0.25092205,10937 -28464,Clc1ncnc2scc(-c3ccccc3)c12,0,0.61038065,1971 -28474,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1OC,0,0.14792217,17705 -28493,Cc1cccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.333692,7478 -28503,CCNc1[nH]c(=O)n(C)c(=O)c1N=O,0,0.15257797,17327 -28529,COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])cc1OC,0,0.8690639,143 -28547,O=C(CN1CCCCC1)Nc1cccc([N+](=O)[O-])c1,0,0.17513457,15673 -28550,CCCCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.22570677,12350 -28552,Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.1101389,20536 -28559,COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.6528571,1507 -28567,C=CCn1c(SCC)nc2sc3c(c2c1=O)CCc1ccccc1-3,0,0.8174621,353 -28579,O=C1/C(=C\c2ccc3c(c2)OCO3)N2CCC1CC2,0,0.42045662,5039 -28586,Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.6213572,1864 -28627,CCCCCOCC(O)CCC(=O)NN,0,0.2917615,9038 -28634,O=C(/C=C/c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.46903917,4085 -28637,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1,0,0.10447324,20932 -28653,Cc1ccc(/C=N/NC(=O)Cn2cnc3ccccc32)o1,0,0.23274396,11955 -28655,CCOC(=O)/C(C#N)=C/Nc1ccccc1OC,0,0.2217001,12577 -28674,Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1,0,0.82163906,322 -28693,O=C(NCCc1ccccc1F)C(=O)Nc1nccs1,0,0.11702165,19995 -28698,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)c(C)c1,0,0.108708695,20620 -28707,CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1,0,0.5381628,2950 -28734,Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1,0,0.6992858,1123 -28738,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1CCCCC1,0,0.12355137,19484 -28739,Cc1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)n1,0,0.25820765,10574 -28758,CO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19139808,14521 -28781,CCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12,0,0.51832885,3257 -28787,Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1C,1,0.37605247,6189 -28790,O=C(COc1ccc(Cl)cc1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1,0,0.79336077,470 -28804,CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)c(C)c1,0,0.7881011,496 -28837,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1,0,0.5601522,2618 -28840,Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1,0,0.15585102,17082 -28844,Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12,0,0.58304673,2335 -28876,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1,1,0.81757444,352 -28880,CC(C)N1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.22697327,12274 -28881,CCc1ccc(Nc2ncccc2C#N)cc1,0,0.38877228,5814 -28882,CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.4333862,4773 -28894,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.38250184,6001 -28897,COC(=O)NNC(=O)c1cccc(C)c1,0,0.09886771,21282 -28923,CCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccccc1,0,0.8348612,262 -28927,CCc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,0,0.1734485,15808 -28937,COc1ccc2sc3ccccc3c(=O)c2c1OC,0,0.49733317,3591 -28941,CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1,0,0.385549,5895 -28944,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F,0,0.337071,7370 -28947,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2,0,0.62740093,1787 -28957,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.10901221,20601 -28980,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.58793986,2267 -28985,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,0,0.48189762,3852 -28988,Cc1cccc(NC(=S)NNC(=O)c2nn(C)cc2Cl)c1,0,0.27757,9671 -28993,Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)C(C)C)SC2,0,0.7286492,873 -28995,CCCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1,0,0.653276,1503 -29011,COc1ccccc1/C=N/N(C(C)=O)c1nc(-c2ccc(F)cc2)cs1,0,0.7721765,580 -29013,Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1C,0,0.24928313,11024 -29015,CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc21,0,0.77565825,561 -29056,CCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccc(C)cc1,0,0.77123356,587 -29072,Fc1ccc(CCNCc2ccc(Cl)c(Cl)c2)cc1,0,0.6307416,1746 -29094,COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1,0,0.26423827,10280 -29111,CCCc1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2,0,0.4136641,5199 -29137,CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.43771178,4690 -29144,O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1cccs1,0,0.17851548,15447 -29150,Cc1ccc(OCCNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1C,0,0.38138148,6029 -29163,Cc1ccc(-n2cnc(=O)c3cccnc32)cc1,0,0.23194091,12003 -29174,CCOC(=O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1cccc(Cl)c1,0,0.5532529,2714 -29201,Cn1cc(Br)c(C(=O)NNC(=O)c2cccc(Br)c2)n1,0,0.17554379,15635 -29230,CCNC(=S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12,0,0.69338727,1165 -29233,CCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1,1,0.7466845,759 -29236,O=C(Nc1ccccc1[N+](=O)[O-])c1nc[nH]c1C(=O)NCCO,0,0.2004174,13903 -29246,Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C,0,0.32541102,7783 -29251,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.21222225,13188 -29284,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4733171,3998 -29302,CCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC,0,0.37875512,6103 -29322,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.78020656,533 -29325,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.750741,732 -29359,COCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.05859091,23135 -29360,COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1,0,0.7833362,519 -29374,Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1,0,0.3937021,5676 -29377,CC1(C(=O)N2CC3(CC(c4ccccc4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1,0,0.05378815,23235 -29380,COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1,0,0.20547353,13624 -29393,O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccccc1,0,0.49117243,3695 -29406,CCCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.28176418,9453 -29410,COc1ccc(CCNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,0,0.33594918,7413 -29424,COC(=O)c1c(CCl)noc1C(=O)NC(C)C,0,0.73657113,825 -29430,Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1,0,0.41745913,5105 -29434,COCCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCc1ccccc1,0,0.22946945,12138 -29437,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(Br)s1,0,0.56476116,2564 -29453,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.06990729,22802 -29482,C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.093488544,21615 -29487,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.75578505,700 -29498,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.7902056,486 -29505,CCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.03850412,23394 -29509,COc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.40701917,5345 -29519,CCCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.08194895,22261 -29529,Cc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.11752784,19957 -29530,COc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.0966755,21407 -29549,Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)cc1,0,0.5921166,2210 -29589,COc1ccc(OC2C(=O)N(Cc3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.54012287,2915 -29619,O=C(Nc1ccccc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1,0,0.08329635,22193 -29622,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.3945583,5657 -29649,Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.5877038,2270 -29677,Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.6892042,1204 -29690,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(Br)cc1,0,0.54311323,2864 -29701,COC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.06784193,22873 -29718,COc1ccc(NC(=O)C(=O)NCc2ccncc2)c(OC)c1,0,0.11341167,20275 -29720,COc1cccc(C(=O)N/N=C2/SCC(=O)N2CCc2ccc(OC)c(OC)c2)c1,0,0.30754104,8430 -29753,Fc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1,0,0.77477634,566 -29768,Cc1ccc2nc(C3CCCN(C(=S)Nc4cccc(C)c4C)C3)[nH]c2c1,0,0.65266746,1509 -29802,CCOC(=O)c1c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C,0,0.71839666,962 -29812,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1,0,0.63820416,1667 -29845,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1-c1ccncc1,0,0.1274649,19182 -29876,CCCCc1nc2cc(N)c(C)nc2n1Cc1ccc(Br)cc1,0,0.7943443,463 -29880,Cc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1,0,0.75549865,703 -29884,CCOc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(OCC)cc1NC(=O)CC(C)C,0,0.27344638,9882 -29930,COc1ccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc1OC,0,0.5977191,2145 -29967,O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1,0,0.61906314,1880 -29969,CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1,0,0.3172336,8047 -29992,Cc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.850792,203 -30012,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23872767,11632 -30026,COc1ccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])cc1,0,0.60870135,1996 -30034,C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.41863346,5076 -30051,Cc1ccn2c(NC(=O)c3ccccc3)c(-c3cccs3)nc2c1,0,0.5474539,2804 -30055,CCN(CC)CC#CCC1(O)c2ccccc2-c2ccccc21,0,0.44963384,4439 -30069,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1ccccn1,0,0.3498671,6959 -30081,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)cc1,0,0.27052468,10025 -30109,CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1,0,0.54953307,2778 -30144,Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1,0,0.45968652,4249 -30160,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.1980357,14065 -30177,Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.6897528,1197 -30185,CC(C)=CC(=O)Nc1nnc(-c2ccccc2)s1,0,0.45076016,4415 -30199,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,0,0.23844352,11644 -30208,Cc1ccccc1Cn1c([N+](=O)[O-])cnc1C,0,0.23444259,11849 -30254,CCn1c(N2CCN(C(=S)NCC(C)C)CC2)nc2ccccc21,1,0.16990635,16051 -30269,COc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.06980397,22803 -30292,CCCN(CCC)c1nc(Cl)nc(NCc2ccco2)n1,0,0.31913438,7993 -30298,CCN1CCN(C(=S)NCCc2ccccc2)CC1,0,0.19312024,14394 -30320,Cc1ccc(C)c(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1,0,0.6556937,1483 -30332,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.21019107,13315 -30333,Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3cccc(C)c3)n2C)cc1,0,0.14142698,18177 -30360,O=C(NNC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.11411262,20223 -30410,COc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.32952496,7621 -30413,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2C)cc1,0,0.5468186,2812 -30417,Cc1cccc(C(=O)NNC(=O)C2CCCO2)c1,0,0.13597566,18550 -30422,CCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C,0,0.33938453,7289 -30452,Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1Cl)N1CCCCC1,0,0.66166013,1422 -30454,CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1,0,0.48840603,3736 -30477,Cc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C,0,0.34573168,7097 -30495,Cc1cc(C)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.21584088,12929 -30500,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)c(C)c1,0,0.113532,20267 -30532,Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1,0,0.83213776,276 -30533,COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1,0,0.25587866,10679 -30538,COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)C1,0,0.19385804,14347 -30557,Cc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.21503054,12979 -30559,COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br,0,0.5879701,2266 -30564,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(Br)cc1,0,0.8638879,154 -30575,COc1ccc(N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.341999,7204 -30586,Clc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.49591532,3616 -30604,CCCC(=O)Nc1c(C)n[nH]c1C,0,0.11969678,19765 -30605,Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.40211135,5468 -30631,O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.35963866,6675 -30637,Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)CSc3ncccn3)c2C)c1,1,0.5562593,2665 -30638,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1,0,0.45527315,4328 -30653,O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1,0,0.31048062,8303 -30680,N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1,1,0.8598406,170 -30694,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.82268584,316 -30699,COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1,0,0.814311,368 -30724,CCC(CC)C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.18048942,15314 -30727,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.17053968,15993 -30752,COc1cc(/C=N/N2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1O,0,0.761916,653 -30758,O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1,0,0.52291745,3177 -30759,CCCc1cc(C(=O)N/N=C/c2ccc(CC)s2)c2ccccc2n1,1,0.764095,637 -30818,COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC,0,0.9120211,56 -30829,Cc1ccsc1/C=C1\SC(N)=NC1=O,0,0.55045676,2761 -30836,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21,0,0.2918136,9037 -30867,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.10842762,20641 -30873,CCOCCCNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.20226388,13805 -30877,CC(=O)N1N=C(c2ccco2)CC1c1cccs1,0,0.300681,8695 -30891,COc1ccc(-c2nc3scc(-c4ccc(OC)c(OC)c4)c3c(=O)o2)cc1,0,0.8049983,403 -30897,COc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.8049732,404 -30898,C[N+](C)(C)CCCN1C(=O)CCCC1=O,0,0.14405312,17994 -30946,COC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1,0,0.43858072,4672 -30953,COc1cccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1,0,0.25139445,10912 -31001,Cc1ccc2nc(CSc3nc(C)cc(C)c3C#N)[nH]c2c1,1,0.81898725,345 -31018,c1ccc(SCc2nc3ccccc3[nH]2)cc1,0,0.40427834,5408 -31041,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.47352558,3996 -31054,O=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.6140526,1930 -31060,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.24996299,10985 -31068,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2ccccc21,0,0.3611475,6624 -31082,Cc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1,0,0.3089259,8374 -31099,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.13556814,18578 -31107,Clc1ccc(CSc2snnc2-c2ccccc2)cc1,0,0.6519813,1513 -31118,CCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.4608249,4225 -31120,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1,0,0.2262849,12312 -31126,CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1,0,0.8002162,431 -31135,Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.12704451,19210 -31145,Cc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1,0,0.52217215,3191 -31180,CC(O)(CS(=O)(=O)Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.20885883,13396 -31202,Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)cc(Cl)c1,0,0.16592103,16337 -31218,NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.07594024,22531 -31252,COC(=O)C(C)n1nc(C)n(-c2ccc(C)cc2)c1=O,0,0.11108538,20454 -31254,CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl,0,0.27836576,9632 -31291,c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.23826356,11655 -31294,NC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.30203027,8632 -31306,COc1nc(N)c(S(=O)(=O)c2ccccc2C)cc1C#N,0,0.37236303,6287 -31312,CCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.3228797,7870 -31315,Cc1cc(C)cc(N=C(NO)c2cccc([N+](=O)[O-])c2)c1,0,0.36252248,6593 -31317,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1)=N2,0,0.60485893,2049 -31339,Clc1cccc(Cl)c1CSc1nnc(-c2sccc2-n2cccc2)o1,0,0.6026042,2081 -31343,O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccccc1,0,0.4591439,4257 -31350,COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21,0,0.686395,1231 -31368,Cc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.43446285,4750 -31381,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1,0,0.39032945,5769 -31387,N#Cc1c(Cl)cccc1-n1ccnc1,0,0.2774257,9680 -31390,Cc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,0,0.5179515,3264 -31391,Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)cc1,0,0.062691614,23032 -31413,COc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1,0,0.19984233,13942 -31439,O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2Cl)s1,0,0.84417665,227 -31441,C=CCONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.26547477,10226 -31458,Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1,0,0.82989365,283 -31467,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1,0,0.86782056,147 -31477,O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1,0,0.83864814,246 -31481,FCCCOc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1,0,0.7609591,658 -31483,COc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.4931848,3654 -31531,CCNC(=O)n1nccc1C(C)Oc1ccccc1,0,0.12861551,19097 -31536,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2)c1C(=O)OC,0,0.4784357,3909 -31542,Clc1ccc(Nc2ncn[nH]2)cc1,0,0.25201067,10867 -31552,COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1,0,0.32914048,7636 -31559,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccccc3)sc2n1,0,0.73840886,806 -31561,CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C,0,0.5552435,2681 -31623,COC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.23705213,11712 -31634,Cc1ccc(NC(=O)Cc2ncc(C(F)(F)F)cc2Cl)cc1Cl,0,0.5231137,3171 -31657,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1sccc1-n1cccc1,0,0.35369352,6851 -31680,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1,0,0.83600277,258 -31686,O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.44214937,4606 -31707,O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O,0,0.7761715,558 -31714,N#Cc1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1,0,0.09565644,21475 -31719,Cn1sc(NC(=O)c2ccccc2)nc1=O,0,0.1548148,17158 -31720,CNC(=O)NC(=S)NC(=O)c1ccc(OC)cc1,0,0.17555702,15633 -31759,O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1,0,0.20813613,13451 -31760,O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.2021434,13817 -31761,Cc1ccc(-n2nc(N)c3c(=O)oc(N(C)C)nc32)cc1,0,0.21457817,13007 -31763,CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)o1,0,0.4070753,5343 -31777,C=CCNC(=O)c1csc(-c2ccccc2)n1,0,0.13556321,18579 -31786,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.1283217,19121 -31823,CC(C)Nc1nc(Oc2ccc(Cl)cc2)cc(C(F)(F)F)n1,1,0.6370371,1683 -31842,Cn1c(CS(=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(Cl)cccc1Cl,0,0.52737004,3105 -31850,O=S(=O)(c1ccc(Cl)cc1)c1cnc(-c2cccnc2)nc1-c1ccccc1,0,0.77172333,582 -31887,COc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1,1,0.5562669,2664 -31898,CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl,0,0.47547266,3965 -31922,O=[N+]([O-])c1cccc(C(=Nc2ccccc2Cl)NO)c1,0,0.40229192,5463 -31925,CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1,1,0.66970026,1369 -31926,CSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2,0,0.5044271,3486 -31927,Cc1ccc(NC(=O)CCC(=O)NNC(=O)C(c2ccccc2)c2ccccc2)c(C)c1,0,0.21881144,12765 -31935,Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1,0,0.19161832,14504 -31955,COC(=O)c1ccc(NC(=O)COc2ccc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2OC)cc1,0,0.7659109,616 -31958,Cc1[nH]c2ccccc2c1/C=C/c1cc[n+](C)cc1,0,0.8069754,395 -31976,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1,0,0.3237571,7835 -31977,COC(/C=C/Nc1ccc(OC)cc1)=C(C#N)C#N,0,0.68111867,1269 -31997,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(OC)cc1,0,0.2848661,9317 -32058,O=C1CCSc2ccc(Cl)cc2N1Cc1ccccc1,0,0.52556133,3134 -32059,O=Cc1ccccc1Oc1ccccc1,0,0.44204488,4608 -32061,O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.5471268,2807 -32064,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1,0,0.2767369,9718 -32065,Cc1nc(C(=O)Nc2cccc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.6149207,1920 -32075,C=CCNC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.208845,13397 -32089,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.35145977,6915 -32114,Cc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1,0,0.4052474,5382 -32124,Cn1nc(-c2ccccc2)c(C(O)c2ccccc2C(F)(F)F)c1Cl,0,0.68237257,1258 -32131,Cc1cccc(N/C=C/C(=C(C#N)C#N)N(C)C)c1,0,0.59948754,2119 -32147,CCOc1cnc(-c2ccc(OC)cc2)o1,0,0.22590466,12338 -32153,C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1,0,0.2561581,10664 -32174,O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1,0,0.474833,3979 -32180,CSc1nc(Sc2ccccc2Cl)c2ccccc2n1,1,0.7022924,1099 -32185,CN(C)C(/C=C/Nc1ccccc1F)=C(C#N)C#N,0,0.5305412,3050 -32189,Cc1ccc(C)c2nc(SCC(=O)NCc3cccs3)c(C#N)cc12,0,0.7931298,472 -32198,CCc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.25060165,10948 -32199,CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccccc3)n2)cc1,0,0.7710002,590 -32213,Cc1ccc(/C=N/NC(=O)c2sccc2OCc2ccc(F)cc2)cc1,1,0.77954817,537 -32218,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.11277213,20313 -32225,CCOC(=O)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.28217152,9436 -32237,Cc1cccc(Oc2ncnc3oc(-c4ccccc4)cc23)c1C,0,0.7941948,466 -32250,CC(C)Oc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl,0,0.51201344,3349 -32251,COc1ccnc(Oc2ccc(C)cc2)c1C#N,0,0.4268109,4902 -32252,Cc1sc(N/N=C/c2cccnc2)nc1-c1ccc(Cl)cc1,0,0.82086736,332 -32263,O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1,0,0.45193413,4391 -32283,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl,0,0.53438216,3003 -32327,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1Cl,0,0.35990593,6665 -32365,Cc1ccc(C(=O)Nc2onc(C)c2C#N)cc1,0,0.3474527,7033 -32366,Cc1noc(NC(=O)c2ccc(F)cc2)c1C#N,0,0.29893786,8774 -32370,Cc1cccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c1,0,0.6954501,1152 -32372,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)Nc1ccc(F)cc1F,0,0.61585087,1912 -32375,O=c1[nH]nc(Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc12,0,0.78452355,511 -32378,Cc1ccn2c(CN3CCOCC3)c(-c3ccccc3)nc2c1,0,0.53831995,2945 -32379,NC(=O)C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5309965,3046 -32391,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1,0,0.31639516,8078 -32411,FC(F)(F)c1cccc(Oc2nc(-c3ccccc3)nnc2C(F)(F)F)c1,1,0.71656066,980 -32423,CCOC(=O)C(C(=O)N(C)C)c1ncc(C(F)(F)F)cc1Cl,0,0.25214744,10859 -32441,Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccc(Cl)cc2)n1,0,0.69030464,1190 -32447,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.22101168,12623 -32471,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1,0,0.41790837,5094 -32475,O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.08493469,22113 -32491,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1cccc(Cl)c1,0,0.6888421,1206 -32501,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.46949148,4072 -32506,O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1,0,0.48808944,3744 -32515,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1C,0,0.66857326,1378 -32516,N#Cc1c(C(F)(F)F)cc(-c2ccccc2Cl)[nH]c1=O,1,0.72997165,860 -32540,Cc1ccc(CNc2cnccn2)cc1,0,0.18790181,14780 -32547,CCCCC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.21683455,12868 -32556,Cn1c(CNS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S,0,0.12707573,19207 -32578,Cc1ccc(S(=O)(=O)c2cc(C#N)c(=O)[nH]c2N)cc1,0,0.39636362,5609 -32592,Cc1cc(Cl)ccc1Oc1nc(-c2ccccc2)ncc1S(C)(=O)=O,0,0.6200703,1871 -32609,Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1,0,0.20066996,13890 -32632,COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1OC,0,0.70946586,1034 -32645,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)N1,0,0.1909413,14555 -32655,C=CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.19660796,14156 -32659,COC(=O)c1scc(C)c1NC(=O)Cc1ccccc1,0,0.19993189,13936 -32674,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(OC)cc1,0,0.421939,5013 -32685,CC(O)(CS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.30782846,8413 -32700,CCOC(=O)CNC=C(C(=O)OCC)C(=O)OCC,0,0.46651688,4134 -32701,COc1cc2ncnc(NCc3ccccc3)c2cc1OC,1,0.65568006,1484 -32703,COc1ccc(N2C(=O)CS/C2=C\[N+](=O)[O-])cc1,0,0.41319138,5208 -32708,O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21,0,0.49277887,3659 -32718,Cc1nnsc1SCC(=O)O,0,0.13502498,18622 -32722,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,0,0.48427263,3817 -32729,CCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.3512812,6923 -32732,Cc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1,0,0.7020425,1103 -32748,CCn1c(SCC(=O)N/N=C/C(C)=C/c2ccco2)nnc1-c1ccccc1,0,0.59265447,2199 -32753,COc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O,0,0.3386628,7312 -32759,CC(C)(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,0,0.46982464,4067 -32766,C/C(=C/C(=O)NCc1ccccc1)C(=O)O,0,0.30774716,8417 -32767,CCOc1c(Cl)cc(Cl)cc1CNCCNCCO,0,0.42738906,4887 -32780,Cc1cc(C)nc(SC(C)C(=O)N/N=C/c2cccs2)n1,0,0.32611355,7745 -32794,N#Cc1c(-c2ccccc2)nc(-c2ccccc2)[nH]c1=O,0,0.76677525,611 -32805,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1,0,0.29642203,8862 -32828,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.34759623,7027 -32831,Cc1ccc2nc(/C(C#N)=C/c3cccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c3)[nH]c2c1,1,0.94104713,23 -32835,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc(OC)c1OC,0,0.8042672,411 -32863,Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1,0,0.73754627,818 -32885,COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1,0,0.3674664,6429 -32886,COc1ccccc1OCC(=O)NNC(=O)c1cnccn1,0,0.07316861,22682 -32899,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1,0,0.3696113,6370 -32907,COc1ccc(-c2nc(-c3cccc(C)c3)[nH]c(=O)c2C#N)cc1,0,0.801621,424 -32910,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1Cl,0,0.18530807,14970 -32923,COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br,0,0.34595275,7086 -32927,N=c1c2cn[nH]c2ncn1Nc1ccccc1,0,0.2754953,9779 -32942,O=C(N/N=C\c1ccc(F)cc1)c1csnn1,0,0.2822891,9431 -32946,O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1,1,0.92483175,39 -32951,CCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1,0,0.8865906,102 -32967,CSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1,0,0.28626233,9261 -32989,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1,0,0.5636908,2573 -33003,CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19650838,14164 -33005,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1,0,0.336883,7373 -33009,Cc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-],0,0.21448097,13016 -33034,Oc1ccccc1-c1cc(-c2ccccc2)no1,0,0.54561496,2834 -33036,C#CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.18828164,14745 -33049,CCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.24189226,11448 -33068,Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1,0,0.68089426,1272 -33083,COc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C,1,0.57441014,2449 -33139,Cc1ccc(SCc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1,0,0.65589464,1481 -33151,CCOc1ccccc1OCCOc1ccc(F)cc1,0,0.51913476,3239 -33154,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.06737921,22894 -33156,O=S(=O)(/N=C(/c1ccccc1Cl)N1CCOCC1)c1ccccc1,0,0.13849299,18372 -33159,CCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1,0,0.6513368,1522 -33165,Oc1ccccc1/C=N/n1c(-c2cccs2)n[nH]c1=S,0,0.49401698,3639 -33187,COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1,0,0.78197974,524 -33200,COc1cc(C)ccc1OCCOc1c(C)cccc1Cl,0,0.5111166,3363 -33235,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1,0,0.5587443,2632 -33243,CC(=O)Nc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.18816033,14758 -33244,COC(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N,0,0.63855636,1665 -33250,Cc1cc(O)c(/C=N/Nc2ccc(Cl)cc2)c(=O)o1,0,0.6478514,1563 -33289,CNC(=S)Nc1cc(OC)ccc1OC,0,0.21763222,12830 -33291,COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1O,0,0.8757195,119 -33298,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1,0,0.47864303,3906 -33313,N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.28979185,9116 -33337,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O,0,0.45383054,4353 -33344,C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccco1,0,0.572843,2467 -33374,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1,0,0.1602338,16773 -33397,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nc2ccccc2[nH]1,0,0.5011376,3536 -33406,Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,1,0.2923718,9010 -33422,S=C(NCc1ccco1)Nc1cccc(Cl)c1,0,0.29463682,8917 -33431,S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1,0,0.4511152,4407 -33450,Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.44936076,4444 -33452,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccccc2OC)NC(=O)c2ccccc2)CC1,0,0.09027089,21815 -33467,Cc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O,0,0.5429301,2870 -33494,COc1cccc(N2CCN(C(=S)NCCc3ccccc3)CC2)c1,0,0.25833064,10564 -33505,Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-],0,0.31129655,8275 -33516,CC1=NN(C(=O)Cc2ccccc2)C(O)(c2cccnc2)C1,0,0.3207275,7945 -33518,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1,0,0.13900992,18336 -33526,Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(Cl)cc1,0,0.58659947,2287 -33536,O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1,0,0.9561884,9 -33539,O=S(=O)(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1,0,0.48327917,3830 -33550,CS/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.3868648,5866 -33555,COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)ccc1O,0,0.8757195,120 -33557,O=[N+]([O-])c1cc2c(cc1/C=N\NS(=O)(=O)c1ccccc1)OCO2,0,0.26640403,10191 -33571,COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1,0,0.50360996,3494 -33577,CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1,1,0.74734855,757 -33602,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1C,0,0.75010806,737 -33651,Cc1occc1C(=O)NNC(=S)Nc1ccccc1,0,0.21658866,12878 -33665,CC1CC(=O)NN=C1c1ccc(NCCO)c([N+](=O)[O-])c1,0,0.2536807,10781 -33670,COc1ccc(OC)c(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.71186423,1020 -33695,O=C(NC(=S)Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2)o1,1,0.75746316,683 -33701,COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.2965027,8857 -33750,O=C(/C=C\NCC(=O)c1ccccc1)c1ccc(F)cc1,0,0.6494987,1541 -33757,CCOC(=O)NNC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.11954875,19781 -33760,CC(CCc1ccccc1)NC(=O)C(=O)NCCO,0,0.13980484,18277 -33769,COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1,0,0.6791133,1290 -33774,CC(NCc1ccccc1Cl)C(O)c1ccccc1,0,0.38228765,6004 -33799,Cc1cc(Cl)ccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.37239283,6286 -33804,COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccco1,1,0.9248709,38 -33810,CC(C)CNC(=O)C(=O)NC1CCCC1,0,0.13270648,18793 -33826,O=C(COc1ccccc1)Nc1ccc(CSc2ccccc2)cc1,0,0.39168745,5739 -33827,CC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1,0,0.14223108,18125 -33830,CCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.25135267,10917 -33831,COc1ccc(OC)c(NC(=S)NCc2ccco2)c1,0,0.27725565,9692 -33843,CC(C)CC(=O)NC(NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl,1,0.5438854,2853 -33844,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.19092217,14558 -33856,COC(=O)c1ccc(C)c(NC(=O)CCSc2ccccc2)c1,0,0.1918689,14485 -33894,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC,0,0.5189435,3243 -33905,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1,0,0.14789847,17708 -33941,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCCO)cc1OC,0,0.23475745,11834 -33965,COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl,0,0.3012007,8670 -33984,COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-],0,0.44166523,4613 -34008,O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1Cl,0,0.35850874,6713 -34009,CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.26324764,10326 -34011,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1,0,0.1986976,14021 -34016,COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.4382263,4678 -34029,CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1,0,0.3251072,7794 -34051,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1,0,0.16298324,16564 -34067,CC(C)(C)NC(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.22945528,12139 -34068,CCN(CC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.18271296,15139 -34076,COc1ccc(NC(=S)Nc2ccc(F)cc2)c(OC)c1,0,0.3780824,6127 -34091,Cc1ccccc1NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,0,0.27837476,9630 -34107,COc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.333991,7471 -34203,Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1,0,0.6916069,1181 -34217,CN(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)C1CCCCC1,0,0.41863224,5077 -34229,COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1,0,0.6080472,2007 -34245,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.09481262,21539 -34262,Cc1ccc(NC(=O)C/C(N)=N/O)cc1C,0,0.12794128,19147 -34264,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCCc2ccccc21,0,0.25746647,10605 -34272,C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C,0,0.21953909,12724 -34285,Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1,0,0.65234643,1510 -34288,CCCc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,0,0.7216583,933 -34297,CC(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.18899293,14689 -34302,COC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1Cl,0,0.49167097,3687 -34306,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.24528036,11254 -34316,CC(C)CCNC(=O)C(=O)NC1CCCC1,0,0.14145058,18173 -34337,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1,0,0.23166318,12019 -34373,CCOc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1cccs1,0,0.6686847,1377 -34374,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.45380268,4354 -34406,Cc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1,1,0.7496032,741 -34409,COc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.08689093,22013 -34410,O=C(CO)N/N=C/c1ccc(Cl)cc1,0,0.27038682,10033 -34420,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br,0,0.3545747,6821 -34421,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1,0,0.5968095,2158 -34493,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nc2ccccc2s1,1,0.14512053,17918 -34502,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCc1ccccc1Cl,0,0.61085606,1965 -34520,CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.38157058,6025 -34526,O=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1,0,0.34721497,7041 -34530,CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1,0,0.48956877,3721 -34539,COc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1,0,0.6419684,1629 -34554,COc1ccc2nc(N/C(N)=N/C(=S)Nc3cccc(C)c3)nc(C)c2c1,0,0.5411451,2893 -34588,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NCCc1ccccc1,0,0.25781602,10592 -34623,Cc1cnn(-c2cc(N/N=C/c3ccccc3)ncn2)c1,0,0.44111592,4625 -34635,O=c1[nH]n(-c2ccccc2)c(=O)c(Cl)c1Cl,0,0.45305458,4371 -34638,O=C(Nc1ccccc1Cl)O/N=C/c1ccncc1,0,0.21217337,13193 -34665,O=C(NC(=S)N1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.3388077,7308 -34677,COc1ccccc1C/C(N)=N/OC(=O)c1cccc([N+](=O)[O-])c1,0,0.1752939,15659 -34732,Nc1ccc(C(=O)N/N=C/c2ccccc2)cc1,0,0.36522943,6491 -34761,O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO,0,0.26204744,10391 -34777,COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1,0,0.53822637,2948 -34794,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(F)cc1,0,0.8214143,324 -34802,Cc1ccc2oc(-c3cccc(NC(=O)Cc4cccs4)c3)nc2c1,1,0.75636554,695 -34823,CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O,0,0.42253634,4999 -34855,O=[N+]([O-])c1cc2c(cc1C=Nc1ccccc1)OCO2,0,0.410419,5264 -34873,ClC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1,0,0.36969694,6365 -34876,COc1ccc(/C=N/N2CCN(C)CC2)cc1OC,0,0.14784549,17713 -34879,O=[N+]([O-])c1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.34312537,7171 -34903,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCC(=O)O,0,0.060938567,23086 -34910,Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2n1,0,0.72805667,879 -34938,COc1ccc(C(=O)/C=C(\C)NCc2ccc3c(c2)OCO3)cc1,0,0.47694576,3934 -34965,CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,0,0.4086397,5298 -34979,COc1ccc(CCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1OC,0,0.4530173,4372 -34985,CCCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,1,0.7724921,577 -35027,CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC,0,0.13053736,18940 -35054,O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.27912396,9599 -35056,Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1,1,0.59922963,2124 -35059,CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.7602342,668 -35063,Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1,0,0.6680484,1382 -35069,Cc1ccc(/C(N)=N/OC(=O)CCC2CCCCC2)cc1,0,0.16870886,16144 -35130,COc1ccccc1NC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.41805124,5091 -35164,CN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(F)cc1,0,0.42531997,4928 -35190,COc1ccc(C(=O)NCCSCc2ccccc2C)cc1,0,0.2517512,10888 -35206,Cc1ccc(Nc2cc(=O)oc3ccccc23)c(C)c1,0,0.59076923,2232 -35221,O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12,0,0.8552379,190 -35228,CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.38845584,5824 -35233,Cc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.6172745,1897 -35249,Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.59310335,2193 -35257,CCc1ccc(-c2c(C)sc(NC(C)=O)c2C(N)=O)cc1,0,0.71849686,961 -35304,Cc1ccc(CSCc2nc3ccccc3[nH]2)cc1,1,0.49978992,3560 -35310,CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccc(OC)cc3)ccc21,0,0.88001543,114 -35317,COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1,0,0.61209494,1954 -35329,O=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.3116483,8260 -35337,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CSc2ccccc2)cc1,0,0.41084734,5258 -35341,COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1,1,0.8583741,178 -35357,Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O,0,0.2635691,10314 -35358,COCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.24226733,11428 -35361,COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1,0,0.64406395,1609 -35369,COc1ccccc1/C=C/C(=O)OC(C)CN1CCOCC1,0,0.15580428,17089 -35378,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1,0,0.23722999,11705 -35417,CCOc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.7191963,956 -35428,O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.5352853,2987 -35430,Cc1ccc(/C=N/n2c(C)n[nH]c2=S)o1,0,0.3458415,7092 -35436,NC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1,0,0.4255145,4924 -35446,O=C(/C=C/c1c(Cl)cccc1Cl)NCCc1ccccc1,0,0.4664456,4135 -35469,CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O,0,0.4776202,3921 -35484,CCNC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.28130668,9481 -35492,O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1,0,0.19231515,14446 -35501,CCCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.30512342,8527 -35503,CCCCCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.17289145,15853 -35526,O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1,0,0.5496596,2775 -35535,O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1,0,0.31548214,8112 -35577,Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1,0,0.6950769,1157 -35593,COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,0,0.32954112,7620 -35608,COc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.51824826,3258 -35610,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1,0,0.2758466,9763 -35646,N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.24847893,11069 -35653,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.3030834,8596 -35677,Cc1ccccc1C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1,0,0.20701899,13525 -35682,CCCOc1ccc([N+](=O)[O-])cc1C1NC(=S)NC(c2ccccc2)=C1C(=O)OCC,0,0.63875645,1660 -35689,Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1,0,0.7171924,975 -35705,CC(C)C(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.19211535,14461 -35736,Cc1ccccc1Oc1ncnc2sccc12,0,0.48208624,3847 -35755,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccccc2)c1,0,0.24993737,10986 -35759,Cc1ccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.386422,5878 -35785,Cn1c(/C=N/NC(=O)c2ccccc2Br)nc2ccccc21,0,0.60537153,2039 -35801,Fc1cccc(Cn2cc(C(=S)N3CCCCC3)c3ccccc32)c1,0,0.46773466,4113 -35813,Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl,0,0.3442861,7137 -35837,CC(C)(C)c1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1,1,0.3568149,6756 -35867,CCCCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.34543133,7109 -35878,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1,0,0.50266504,3509 -35903,CCOc1ccccc1OCCCOc1ccc(C)cc1Cl,0,0.5885515,2259 -35947,Cc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1,0,0.26480067,10255 -35959,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.333361,7490 -35970,O=C(/C=C/c1ccccc1Cl)Nc1ccncc1,0,0.4112283,5245 -35986,CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N,0,0.69923806,1125 -35989,CCOc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.5988638,2129 -36003,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1,1,0.49770814,3586 -36014,CCOC(=O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.13453351,18656 -36024,O=C(Nc1cccc2ncccc12)c1cccc(F)c1,0,0.32549194,7777 -36026,CC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1,1,0.532879,3018 -36031,CCCCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.41437387,5179 -36039,CCOC(=O)C(=CNc1ncccc1C)C(=O)OCC,0,0.36512876,6495 -36045,CCCCNCc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1,0,0.106294565,20792 -36086,NC(N)=N/N=C/c1ccc(OCc2ccccc2Cl)cc1,0,0.4181026,5087 -36088,C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,1,0.38134918,6031 -36101,Cc1ccc(CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)cc1,0,0.1965556,14160 -36104,C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1,0,0.63251275,1731 -36106,Cc1[nH+]csc1CCOC(=O)c1cccc([N+](=O)[O-])c1,0,0.2776247,9667 -36127,N/C(=N\OC(=O)COc1ccccc1)c1cccnc1,0,0.11944221,19787 -36129,Cc1cccc(OCC(=O)O/N=C(\N)Cc2cccs2)c1,0,0.19512878,14262 -36145,CCOC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1,1,0.8292374,290 -36147,S=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1,0,0.33274364,7503 -36152,CCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1,0,0.16877897,16137 -36159,CC1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2[N+](=O)[O-])CC1,0,0.2871439,9226 -36184,O=C(Nc1cccc2nsnc12)c1ccc(-c2ccc(Br)cc2)o1,0,0.8369051,254 -36187,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.38528058,5906 -36190,Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.727161,887 -36194,COc1ccc(C/C(N)=N/OC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.27431038,9834 -36204,Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1,0,0.33020988,7600 -36206,COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)NC(CCSC)C(=O)O,0,0.08853448,21924 -36213,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.43866715,4669 -36216,COc1ccc(NC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)cc1,0,0.64913356,1548 -36218,CCOC(=O)N/N=C/c1ccc(C)o1,0,0.3012797,8665 -36223,COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.244603,11297 -36225,O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1,0,0.4268064,4903 -36227,C=CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.27719936,9695 -36235,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)C12,0,0.33004653,7606 -36253,C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1,0,0.7767689,554 -36277,Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1,0,0.69813335,1132 -36290,COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC,0,0.3497415,6962 -36310,CCN(CC)CC#CC(C)(C)OC(C)=O,0,0.14594263,17860 -36313,CCP(=O)(CC)C(C)(C)CP(=O)(c1ccccc1)c1ccccc1,0,0.2975365,8820 -36315,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1,0,0.34882608,6989 -36326,Cc1ccccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.57438123,2450 -36332,CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])c(OCC)c1,0,0.6407902,1638 -36415,COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.30590406,8492 -36436,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccco1,0,0.102283426,21076 -36448,CC(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20384744,13712 -36467,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2cc(C)cc(C)c2)cc1,1,0.598778,2132 -36470,O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1)c1ccccc1,0,0.69531876,1154 -36479,COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.38389978,5955 -36480,CN(C)c1ccc(/C=C2\SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1,0,0.79926705,437 -36494,CCC1(C(=O)c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC,0,0.2430468,11381 -36496,O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2F)c1=O,0,0.25646552,10654 -36509,COc1cc2c(cc1OC)C(C)N(C(=S)Nc1ccccc1)CC2,0,0.46008953,4240 -36510,O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)c1ccccn1)c1ccccc1,0,0.115191296,20128 -36512,CCCCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1,0,0.17930096,15399 -36520,CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)sc2c1,0,0.6619108,1421 -36530,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1,0,0.39654517,5601 -36573,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccc(F)cc1,0,0.19751535,14095 -36581,Cc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1,0,0.38444716,5940 -36592,O=C(CCc1[nH]c2ccccc2c1Sc1ccccc1)N(CCO)CCO,0,0.4637755,4179 -36601,Cc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1,0,0.39707264,5590 -36605,C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1,0,0.78476924,509 -36609,Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])csc1-c1ccccc1,0,0.6125811,1949 -36651,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Cl)cc3)CC21,0,0.6966837,1147 -36652,COc1ccc(N=Cc2cccc(C)c2O)cc1Cl,0,0.6430828,1620 -36654,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.31305644,8203 -36658,CCCC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.3520008,6895 -36686,COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccccc2Cl)c1,0,0.68810046,1214 -36698,O=C(COCC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.328924,7641 -36715,Cc1nnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]c1=O,0,0.38863343,5818 -36747,Cc1ccsc1/C=N\NC(=O)c1n[nH]c2c1CCC2,1,0.57877773,2377 -36754,CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl,1,0.40595663,5365 -36780,O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1,1,0.4040883,5415 -36799,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1,0,0.3728742,6274 -36800,CCOCC(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.1093512,20576 -36811,CC(=O)c1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.54079014,2903 -36814,COC(=O)Cc1csc(Nc2ccccc2Cl)n1,0,0.24749403,11132 -36827,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1,0,0.20738469,13501 -36839,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Br)cc2)CCCC1,0,0.8510432,202 -36855,CCC(CO)NC1=C([N+](=O)[O-])C(=O)CC(C)(C)C1,0,0.10987234,20550 -36856,CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1,0,0.49206224,3677 -36865,NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.26537037,10232 -36880,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC,0,0.30278394,8603 -36886,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1C,0,0.2294322,12141 -36893,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)cc2)cc1OCC,0,0.7079637,1051 -36896,COC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1,0,0.7801831,534 -36908,Cc1cccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)c1,0,0.2703499,10036 -36930,CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccc(C)cc3[nH]1)OCO2,0,0.5859053,2295 -36985,CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.16605563,16327 -36987,COc1ccccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.30010304,8719 -37035,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.5572389,2652 -37058,Cc1ccc(NC(=S)NCC2CCCO2)c(OC(F)F)c1,0,0.19753553,14093 -37071,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.12587999,19296 -37090,COc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1,0,0.55479234,2688 -37107,CCCCN1C(=N)C(CC)(CC)C(=O)NC1=O,0,0.14860474,17646 -37137,C/C(CC(C)C)=N\NC(=O)Nc1ccccc1,0,0.26970616,10053 -37146,Cc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F,0,0.21631274,12902 -37147,CCOc1ccccc1NC(=S)Nc1ncccc1C,1,0.31297797,8207 -37157,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1,0,0.3726405,6277 -37188,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccccc2)CC1,0,0.5335237,3010 -37201,NNC(=O)C1CC1c1ccccc1,0,0.2215541,12586 -37222,O=C(N/N=C/c1ccco1)Nc1ccccc1,0,0.2024363,13792 -37226,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)c1,0,0.8125863,375 -37229,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.31154448,8264 -37240,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-],0,0.19494498,14270 -37243,CCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1,0,0.71981496,953 -37275,O=C(NNC(=O)C1CC2CCC1C2)c1ccccc1,0,0.111218885,20436 -37315,CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1,0,0.5057071,3464 -37325,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OC,0,0.17566276,15626 -37339,CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccccc1,0,0.31835464,8016 -37357,Cc1ccccc1NC(=S)N1CCOCC1,0,0.08692459,22009 -37362,CC(C)CC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.19036561,14597 -37370,O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccccc1,0,0.20728311,13510 -37372,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5344642,3001 -37380,N/C(CC(=O)Nc1ccc(F)cc1)=N\O,0,0.11823582,19901 -37382,CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1,0,0.21625707,12904 -37386,COc1cc(C)ccc1OCCOc1c(C)cc(Cl)cc1Cl,0,0.7098316,1033 -37411,CC(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1,1,0.43841454,4674 -37420,O=C(CSCc1ccccc1)Nc1cccc(F)c1,0,0.24781181,11110 -37425,COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1,0,0.6398065,1653 -37432,COC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.12108258,19676 -37451,CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.60494316,2046 -37458,O=C(COc1ccc(F)cc1)N1c2ccccc2CCc2ccccc21,0,0.64417547,1606 -37459,O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.6816195,1266 -37479,C[n+]1ccn(CC(=O)c2ccc(Cl)cc2)c1,0,0.35574573,6791 -37498,CCOP(=O)(OCC)C1(O)C(=O)Nc2ccccc21,0,0.17776486,15487 -37512,CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2ccccc2n1,0,0.8781486,115 -37520,COc1cc(CNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)cc(OC)c1,0,0.6216629,1859 -37556,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1,0,0.34437746,7135 -37569,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.14249559,18101 -37571,Fc1cccc(NC(=S)NCCc2ccccc2)c1,0,0.30633923,8472 -37572,O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1,0,0.18064862,15296 -37578,CCOc1cc(C=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.35210288,6886 -37579,CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.77795947,546 -37583,CC(=O)c1nc(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)sc1C,0,0.27097663,9998 -37589,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1F,0,0.12238896,19585 -37596,COCCSc1ccccc1C(=O)Nc1ccc(Cl)cn1,0,0.3670607,6442 -37601,CCOc1cccc(CNCCO)c1OCc1ccc(Cl)cc1,0,0.5914623,2221 -37606,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1,0,0.20673203,13548 -37622,Cc1ccc(C)c(NC(=S)c2nc3ccccc3s2)c1,0,0.657564,1467 -37628,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1,0,0.14964446,17557 -37641,Cc1cccc(OCCNC(=O)c2cncc(Br)c2)c1,0,0.23017302,12094 -37646,Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2ccc(F)c(Cl)c2)n1,0,0.40562087,5375 -37659,COC(=O)Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.34629557,7073 -37664,O=C(Cc1ccccc1)NCCSCc1ccccc1,0,0.2686309,10100 -37688,CC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C,0,0.26172864,10409 -37694,COc1ccccc1CCNC1CCCC(C)C1,0,0.1992419,13985 -37695,Clc1ccc(-c2cnc3ccccc3n2)cc1,0,0.5808471,2351 -37703,c1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.23989165,11569 -37705,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)c(Cl)c1,0,0.2791311,9598 -37720,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CC(C)OC(C)C2)cc1,0,0.47493425,3974 -37726,CCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.5975364,2148 -37729,COc1ccccc1C(CC(=O)Nc1ccc(C)c(C)c1)c1ccc(OC(C)C)cc1,0,0.66372824,1408 -37748,COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2F)cc1,0,0.44410637,4571 -37759,O=S(=O)(c1ccc(Br)cc1)n1c(Cc2ccccc2)nc2ccccc21,0,0.65433,1498 -37773,Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1,0,0.8450616,222 -37792,O=C(OCc1c(Cl)cccc1Cl)c1ccncc1,0,0.3312787,7557 -37807,COc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl,0,0.572278,2474 -37819,CC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.37192824,6299 -37845,COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.3647753,6507 -37865,Cc1cc(C(=O)NCc2cccs2)ccc1[N+](=O)[O-],0,0.18451363,15037 -37873,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.21285325,13138 -37905,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1Cl,0,0.47759095,3922 -37911,COC(=O)NNC(=S)NCc1ccc(C)cc1,0,0.17728424,15528 -37922,COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1,0,0.28747243,9212 -37933,COc1ccc(C(NC(=O)c2ccc(F)cc2)c2ccccc2)cc1,0,0.43711758,4700 -37940,Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)o1,0,0.5378803,2953 -37942,COc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1,0,0.5814814,2345 -37949,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1C,0,0.703859,1083 -37966,COc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)O)cc(OC)c1OC,0,0.39347905,5683 -37990,CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(OC)cc3OC)CC2)CC1,0,0.10114234,21148 -37997,Cc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.33675137,7377 -38003,CC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.16934171,16091 -38012,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,0,0.5476797,2802 -38022,Cc1ccc(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,0,0.22111855,12615 -38026,COC(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2Cl)c1,0,0.44777262,4474 -38031,N/C(=N\OC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.13219593,18825 -38038,C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.7152647,990 -38045,CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C,0,0.21641757,12893 -38064,S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl,0,0.78813064,495 -38071,CCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.745639,761 -38083,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.3180697,8024 -38086,CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl,0,0.32282314,7873 -38093,CC(C)NC(=S)NCc1cccnc1,0,0.27528632,9788 -38105,CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(Cl)c([N+](=O)[O-])cc2c1=O,0,0.4588957,4263 -38113,Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1[N+](=O)[O-],0,0.40840057,5304 -38121,CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.14242306,18108 -38190,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.1071776,20728 -38230,C=C1N(c2ccccc2)C(=O)OC1(C)C,0,0.29099047,9060 -38241,COC(=O)c1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1C,0,0.20523505,13633 -38249,Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)ccc1Cl,0,0.36142603,6618 -38259,O=C(Nc1cccc2ccccc12)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1,0,0.31019384,8321 -38266,Cc1ccc(NC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.33148754,7550 -38302,CS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O,0,0.36682495,6449 -38306,CC(=O)N(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.42094555,5031 -38341,Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1,1,0.7579115,681 -38357,CNC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.11620603,20054 -38368,COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)o1,0,0.49672887,3601 -38372,O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1,0,0.530811,3047 -38387,O=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1,0,0.7450171,766 -38392,Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl,0,0.5018065,3523 -38423,N#C/C(=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(N)=O,0,0.2005712,13896 -38425,Cc1cc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1C,1,0.54658276,2818 -38431,Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.38791442,5838 -38466,Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.7653832,619 -38472,Cc1ccccc1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O,0,0.35576093,6790 -38482,Cc1ccc(N2C(=O)[C@@H]3C(C(=O)CCN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)cc1,0,0.10442552,20935 -38515,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.40246397,5457 -38538,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.41629958,5128 -38555,CCOC(=O)C(NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.28051436,9524 -38621,Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.589679,2243 -38622,CCCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2,0,0.53122795,3043 -38623,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.21404128,13044 -38631,Cc1ccc(S(=O)(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)cc1C,0,0.15799867,16929 -38632,Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(F)cc1,0,0.20346037,13731 -38636,Cc1ccc2c(c1)N(N=O)CCC2,0,0.24226655,11429 -38662,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1,0,0.30613223,8483 -38663,COc1cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(OC)c1,0,0.13619848,18534 -38678,CCCC1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C,0,0.2552296,10711 -38692,COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12,0,0.43426538,4755 -38696,COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.5543189,2698 -38708,CCCCC(=O)N/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.24116458,11486 -38719,COc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1,0,0.36214793,6601 -38720,C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,0,0.37953505,6080 -38754,O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O,1,0.7230082,921 -38764,O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.2868163,9241 -38807,CNC(=S)NNC(=O)COc1ccc(C)c(C)c1,0,0.17300494,15843 -38812,Cn1c(CC(=O)Nc2ccc(F)cc2)c(Sc2ccccc2)c2ccccc21,0,0.66148335,1426 -38819,CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1,0,0.3078688,8409 -38836,CCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,0,0.63026494,1757 -38842,O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)c1ccc2ccccc2n1,0,0.5879759,2265 -38853,Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1,0,0.42144838,5025 -38855,CCOCCOC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.17537892,15652 -38891,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1O,0,0.43606374,4724 -38899,Cc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.6609284,1432 -38928,CC(C)NC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.2860209,9271 -38929,CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)cc(C)c(O)c2n1,0,0.9079995,63 -38981,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nccs1,0,0.15954918,16809 -38990,COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1,0,0.35021526,6948 -38991,C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1)c1ccncc1,0,0.25478908,10730 -38992,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Cl)C2=O)c1,0,0.15071318,17472 -39045,O=C(O)/C=C/c1coc2ccc(F)cc2c1=O,0,0.14798447,17697 -39059,COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1,0,0.69313985,1167 -39079,Cc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.5355915,2985 -39091,Cc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.5025442,3511 -39106,O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,0,0.39876625,5551 -39123,NC(=S)NNC(=O)Nc1cccc(Cl)c1,0,0.21995665,12688 -39146,O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.80707455,394 -39155,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.11251364,20337 -39164,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1Nc1ccccc1,0,0.54546416,2837 -39166,COc1ccc(OC)c(/C=N/NC(=O)CN2CCSCC2)c1,0,0.18815237,14759 -39171,O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1,0,0.9147243,50 -39187,Nc1ncnc(Nc2ccc(F)cc2)n1,0,0.25985962,10504 -39188,COc1ccc(-c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.40064588,5510 -39194,Cc1cc(Cl)ccc1NC(=S)Nc1ccccn1,0,0.30442253,8550 -39209,CCC(C)c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.136314,18525 -39216,CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.47542074,3967 -39265,CC(NC(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O)c1ccccc1,0,0.3256066,7773 -39280,Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1,0,0.60112494,2096 -39283,CC(C)C(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.5647407,2565 -39292,COc1ccc(CCn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1,0,0.79440343,462 -39344,COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O,0,0.42558426,4922 -39351,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21,0,0.7317121,848 -39353,Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5722758,2475 -39354,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1,0,0.0871319,21995 -39359,CC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccco3)OC2C1O,0,0.24461138,11295 -39408,CNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,0,0.46806246,4107 -39427,COc1ccc2oc(=O)c(-c3csc(Nc4cccc(O)c4)n3)cc2c1,1,0.8606591,166 -39430,Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O,0,0.4911184,3697 -39440,COc1cc2c(cc1C=O)OCO2,0,0.38351566,5970 -39465,CCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1,0,0.62581944,1807 -39551,COc1ccc(CCNC(=O)C(C(=O)c2ccccc2)n2ccccc2=O)cc1OC,0,0.1829524,15118 -39560,COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O,0,0.72782826,881 -39569,COCCSc1ccccc1C(=O)Nc1cc(C)ccn1,0,0.26008856,10488 -39589,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.5099858,3386 -39618,COc1cccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)c1,1,0.79007524,488 -39630,C/C(=N\NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccncc1,0,0.3452937,7112 -39638,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])n[nH]1,0,0.4184262,5082 -39639,O=[N+]([O-])c1ccc(N=Cc2sc3ccccc3c2O)cc1,0,0.72151875,935 -39645,O=C(CNS(=O)(=O)c1ccccc1)N/N=C\c1ccc(Cl)cc1,0,0.28271988,9413 -39654,COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC,0,0.4045738,5402 -39667,COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c2ccc(OC)cc2)cc1,0,0.28088036,9501 -39685,Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl,0,0.62472767,1822 -39699,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.44066304,4633 -39712,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2cc(OC)ccc2n1,0,0.2622414,10383 -39742,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O,0,0.25804928,10580 -39751,CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C,0,0.20802937,13459 -39758,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1nccs1,0,0.12927017,19041 -39828,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O,0,0.68051594,1275 -39872,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.47330683,3999 -39878,CC1=C(C#N)C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1,0,0.38340777,5973 -39899,O=C(c1cccs1)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1,0,0.4718513,4025 -39905,COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.48479378,3807 -39917,CN(C)C(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.36855862,6400 -39918,CCCC(=O)NNc1c2ccccc2nc2ccccc12,0,0.47012448,4060 -39920,O=C(O)CCCCCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.5768742,2411 -39946,O=C(Nc1cccc(O)c1)C(=O)Nc1ccccn1,0,0.19710398,14110 -39949,Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(-n2nc3ccccc3n2)c1,0,0.62809336,1781 -39953,CN1CCN(/N=C/c2ccc(Cl)c(Cl)c2)CC1,0,0.21486261,12983 -40018,Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1,1,0.84542614,217 -40052,CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1O,0,0.5931477,2192 -40055,N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N,0,0.872072,130 -40101,Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccccc2)n1,0,0.15157938,17403 -40160,O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1,0,0.7299307,861 -40163,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.33055645,7588 -40171,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(=O)n(C)c1=O,0,0.358466,6716 -40177,Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O,0,0.27201888,9955 -40181,CN(C)/C=N/c1cc(=O)[nH]c(=O)n1CC1CC1,0,0.15987274,16798 -40185,Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O,0,0.1572873,16987 -40193,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O,0,0.31399664,8166 -40199,CN(C)/C=N/c1cc(=O)n(C)c(=O)n1Cc1ccccc1,0,0.36490968,6502 -40217,CC(C)c1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.4218011,5017 -40220,CN(C)c1ccc(C=C(C#N)C#N)cc1,0,0.6631685,1413 -40251,O=C(N/N=C/C1CC=CCC1)c1cc(Br)ccc1O,0,0.38117027,6035 -40259,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2cccs2)c1,0,0.11508961,20139 -40272,Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-],0,0.29539695,8893 -40293,Cc1cc(Br)ccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.2785163,9626 -40303,Cc1ccc(NC(=O)C(=O)NCCOc2ccc(Cl)cc2)c(C)c1,0,0.3058425,8497 -40322,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1,0,0.40501142,5388 -40325,O=C(NC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.30797997,8407 -40358,CC(CCc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.27750742,9675 -40371,CSc1ccc(CNCCCN(C)C)cc1,0,0.1759827,15605 -40373,Oc1cccc(NC(=S)Nc2cccnc2)c1,0,0.281511,9469 -40375,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18193012,15208 -40386,O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCCC1,0,0.64156455,1631 -40392,CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1,0,0.22309045,12501 -40395,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,1,0.3317229,7543 -40407,COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC,0,0.72226053,925 -40426,O=C(NC(=S)Nc1ccccn1)c1cncc(Br)c1,0,0.24884522,11049 -40446,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.35867754,6707 -40461,O=C(O)/C=C/C(=O)NNC(=O)c1cccc(Br)c1,0,0.18679462,14863 -40487,CC(=O)N1c2ccc([N+](=O)[O-])cc2NC(=O)CC1C,0,0.218248,12796 -40530,CC1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1,0,0.47890133,3902 -40533,CC(C)CNC(=O)c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1,0,0.22113037,12614 -40540,COc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)O)cc1OC,0,0.08242835,22236 -40553,Cc1ccc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1,0,0.8023101,420 -40573,O=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.15886022,16862 -40575,Cc1ccc(C)c(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.7571256,685 -40598,CCc1cccc(CC)c1NC(=S)NCc1ccc2c(c1)OCO2,0,0.2277409,12226 -40605,Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.29022682,9097 -40606,NC(=S)N=Nc1c(O)[nH]c2ccccc12,0,0.20990789,13326 -40623,COc1ccccc1C(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.22132362,12602 -40643,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccccc1,0,0.18532847,14966 -40656,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,1,0.5316444,3035 -40690,CCOc1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.25002167,10979 -40693,CCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O,0,0.37802804,6129 -40713,Cc1cccc(NC(=S)NC2CCCC2)c1,0,0.21159731,13226 -40720,CCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.23036401,12085 -40727,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3840814,5947 -40744,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.55674887,2657 -40761,O=C(O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.17993847,15355 -40764,CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1,0,0.45113742,4406 -40782,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(OC)c1,0,0.5159181,3295 -40787,COc1ccc2oc(=O)c(-c3csc(Nc4ccc(O)cc4)n3)cc2c1,1,0.85569155,189 -40804,CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccco1,0,0.4867128,3770 -40818,COc1ccccc1/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.3245677,7809 -40819,COc1ccc2ccccc2c1/C=N/NC(=O)c1sc(N)c(C#N)c1C,0,0.8338539,269 -40824,Cc1cc(C)c(NC(=O)c2ccc[n+](Cc3ccc([N+](=O)[O-])cc3)c2)c(C)c1,0,0.39600945,5613 -40844,Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,0,0.25336382,10794 -40865,Cc1ccnc(NC(=O)c2sc3ccccc3c2Cl)c1,0,0.65164965,1516 -40868,O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1,0,0.7794156,539 -40872,CC1CCN(Cc2nnnn2-c2cccc([N+](=O)[O-])c2)CC1,0,0.29779685,8809 -40878,COc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.16942906,16086 -40887,CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br,0,0.40161723,5479 -40888,CC[N+](CC)(CC)C/C=C/CN1CCCCC1,0,0.4687856,4092 -40892,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(OC)c2ccccc2)c(OC)cc1Cl,0,0.21551111,12953 -40905,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.66745454,1386 -40907,Cc1ccc(C(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccco2)cc1,0,0.336073,7407 -40909,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)c(OC)c1,0,0.20503856,13647 -40916,CCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1,0,0.74264693,781 -40929,NNC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12,0,0.5470957,2808 -40947,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1,0,0.07821753,22432 -40948,COc1ccc(C=O)cc1COc1ccccc1F,0,0.5014168,3529 -40987,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,0,0.40322998,5438 -40988,CCN(CC)C(=O)CSc1nc(OC)cc(=O)[nH]1,0,0.12092906,19689 -41014,Cc1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.29729608,8829 -41023,O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.30631113,8475 -41030,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.21223928,13187 -41042,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(C)c1,0,0.7112874,1023 -41057,Cc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1C,0,0.22969288,12127 -41061,CC(C)(C)c1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.18653238,14883 -41067,Cc1cc(N/N=C/c2cccc(Br)c2)nc2ccccc12,0,0.870436,137 -41081,O=C(Cc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl,0,0.62180513,1855 -41083,CC1(C)Cc2ccccc2C(=C(C#N)C#N)N1,0,0.2738641,9863 -41093,Cc1cc(C)nc(/N=C(\N)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.25944957,10520 -41096,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C,0,0.14614578,17841 -41116,COc1ccc(Nc2nc3c(C)cccc3cc2C#N)c(OC)c1,0,0.851221,200 -41139,CC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.2169311,12861 -41155,CCN1CCN(C(=S)NC(C)c2ccccc2)CC1,0,0.17878535,15432 -41169,O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2,0,0.2691115,10076 -41208,CC(=O)c1ccc(OCC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1,0,0.27499267,9800 -41221,O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1,0,0.21329369,13115 -41222,COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1OC,0,0.63334656,1726 -41241,O=C(N/N=C/c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.27904916,9602 -41247,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1,0,0.78885317,493 -41254,Cc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1C,0,0.4638983,4178 -41270,COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC,1,0.6269989,1793 -41281,CCCCC(=O)NC(=S)NNS(=O)(=O)c1ccccc1,0,0.23565683,11786 -41282,COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC,0,0.34063348,7248 -41283,CCOC(=O)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.18217687,15182 -41293,COc1ccc(Cl)cc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.42060924,5036 -41301,Cc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1,0,0.29879746,8779 -41303,CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.34140044,7225 -41320,CCOC(=O)/C(=C\C=C1/Sc2ccccc2N1CC)C(C)=O,0,0.474875,3975 -41377,Cc1ccc(C)c(S(=O)(=O)NCCCn2ccnc2)c1,0,0.16667537,16283 -41401,O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.4709906,4049 -41405,Cc1ccc2c(C)cc[n+](CCCS(=O)(=O)[O-])c2c1,0,0.25798538,10584 -41412,Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)S(C)(=O)=O)cc1,0,0.44367802,4576 -41416,Cc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C,0,0.40260875,5452 -41422,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.06018523,23098 -41426,COC1=NS(=O)(=O)c2ccccc21,0,0.23355138,11909 -41437,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.4932138,3653 -41440,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1,0,0.1111049,20450 -41494,C=CCOc1ccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.380052,6070 -41498,COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)ccc1-n1cnnn1,0,0.27339077,9886 -41521,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.20965771,13347 -41530,CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1,0,0.28394437,9365 -41539,S=C(Nc1ccccc1)Nn1cnnc1,0,0.18225843,15176 -41540,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)c(F)c2)cc1,0,0.23275249,11954 -41550,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1OC,0,0.13306901,18760 -41554,Cc1ccc(-n2c(C)n[nH]c2=S)cc1,0,0.23465876,11837 -41561,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O,0,0.5755816,2432 -41575,O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.2215183,12591 -41609,Oc1[nH]c2ccc(F)cc2c1N=Nc1ccccc1,0,0.64409477,1608 -41611,Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1,0,0.6337884,1718 -41620,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccccc1Cl)C1CCCCC1,0,0.17881574,15430 -41634,CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(OC)c1,0,0.5407951,2902 -41637,Cc1cc(C)nc(SC(C(=O)O)c2ccccc2)n1,0,0.2273128,12243 -41648,Cc1cc(C)c(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1,1,0.6792323,1287 -41651,Cc1cc(/C=N/O)c(C)n1-c1ccccc1,0,0.42327824,4981 -41658,Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1,1,0.9126106,54 -41673,O=C(NNC(=O)c1ccc(F)cc1)C(=O)N1CCCCC1,0,0.0732249,22679 -41677,CC(C)(C)NC(=O)C(=O)NCc1ccncc1,0,0.08327487,22194 -41690,COc1ccc(C(=O)O/N=C(\N)c2ccncc2)cc1OC,0,0.15232508,17347 -41691,CCOc1cc(NC(=S)NCCCOC)c(OCC)cc1NC(=O)c1cccs1,0,0.4127415,5215 -41697,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(Sc1ccccc1)c1ccccc1,0,0.570088,2499 -41701,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1,0,0.57767004,2397 -41712,CN1CCN(C(=O)/C=C\C(=O)O)CC1,0,0.16840358,16167 -41721,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12,0,0.34155697,7221 -41729,CCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC,0,0.39414528,5666 -41738,COc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.46466678,4163 -41758,CC(=O)Nc1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O,0,0.30013773,8716 -41781,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1ccco1,0,0.45787776,4283 -41797,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1,0,0.25088483,10939 -41805,CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.14689103,17794 -41812,CC(C)C(=O)N(Nc1nc2ccccc2s1)C(=O)C(C)C,0,0.18043564,15321 -41831,O=C(CCCOc1ccccc1)Nc1ccccc1C(F)(F)F,0,0.3464457,7068 -41832,O=C(CSCc1ccccc1)N/N=C/c1cc2c(cc1Br)OCO2,0,0.5269323,3108 -41833,Cc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.33512324,7431 -41857,CCOCC(O)CNc1ccccc1,0,0.23177263,12011 -41893,COc1ccccc1C(=O)NNC(=O)c1cccc(F)c1,0,0.14011796,18257 -41899,COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1,0,0.44808057,4467 -41939,Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1,0,0.43882507,4665 -41942,CN(C)S(=O)(=O)c1ccc(N2C(=O)CC2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1,0,0.4869125,3765 -41955,Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-],0,0.24803509,11096 -41960,CC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1,0,0.28758723,9206 -41978,C=CCn1c(C(C)NC(=O)c2ccc(C)cc2)n[nH]c1=S,0,0.12096751,19685 -41989,COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc2)c1OC,0,0.86270183,158 -42018,COc1ccc(C(=O)NC(Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1,0,0.6645507,1402 -42034,Fc1ccc(Cn2nnnc2C(c2ccc(Cl)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.6632141,1412 -42044,CN(C)c1cnn(-c2ccccc2)c(=O)c1Cl,0,0.30145225,8657 -42067,CSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1,1,0.41147578,5241 -42111,O=C(Nc1ccccc1Cl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.5508698,2752 -42126,COc1cc(/C=N/NC(=O)C2C3CCCCC32C)cc(Br)c1O,0,0.4343811,4752 -42143,Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1,0,0.59967166,2116 -42144,Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,0,0.30880854,8380 -42147,CC/C(=N\NC(=O)CSCc1ccccc1Cl)c1ccc2c(c1)OCCO2,0,0.39452365,5659 -42152,CCCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.17137386,15943 -42184,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Cl)cc1,0,0.4498151,4437 -42186,O=C(Cn1cnc2ccccc21)N/N=C/c1cccs1,0,0.13458449,18650 -42219,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(C)cc1)=N2,0,0.7286951,871 -42245,COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC,0,0.46908513,4084 -42260,COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)n2)cc1,0,0.61748344,1894 -42274,CCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.6018122,2089 -42279,COc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1,0,0.1801314,15338 -42320,Cc1cccc2c1N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2,0,0.2905542,9082 -42324,CCCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.18720351,14831 -42327,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1,0,0.14220464,18127 -42354,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1,0,0.3532421,6855 -42362,Cc1cc(C)cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1,0,0.35850978,6712 -42425,S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1,0,0.51508445,3309 -42446,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.5691661,2508 -42459,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.3124499,8226 -42465,COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.3627084,6587 -42478,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.46716794,4124 -42485,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.13322821,18750 -42487,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.41554835,5148 -42492,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.32952115,7623 -42494,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.5095085,3394 -42496,Cc1[nH]nc(SCC(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.1341672,18685 -42497,Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccccc1F,0,0.36741424,6432 -42532,CCOc1ccc(CC(=NCCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.39140677,5745 -42537,O=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1,0,0.44517738,4549 -42546,O=C(Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc(F)cc1,0,0.40873304,5293 -42563,COc1ccc(CNC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.17441249,15736 -42572,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1Cl,0,0.14519173,17908 -42619,Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccco2)c(C)c1,0,0.50902015,3409 -42638,Cc1cccc(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2C)c1,0,0.23530596,11803 -42648,COP(=O)(OC)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.6159218,1910 -42657,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cc([N+](=O)[O-])ccc1F,1,0.5324083,3026 -42661,COc1ccccc1Nc1nc2nonc2nc1N1CCCCC1C,0,0.327327,7699 -42665,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1cccc(Cl)c1,0,0.5781921,2386 -42671,O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.2535706,10784 -42697,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.55765265,2649 -42698,COc1cc(-c2nc3ccccc3c(=O)n2N)cc(OC)c1OC,0,0.647852,1562 -42700,COc1cc(/C(C)=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc(OC)c1OC,0,0.7237703,914 -42704,O=C(Nc1cccs1)Nc1c(F)c(F)cc(F)c1F,0,0.30940008,8355 -42711,O=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1,0,0.31823748,8017 -42727,CCC(C)NC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.120930314,19688 -42734,CN(C)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.15815203,16913 -42762,O=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.17412442,15753 -42763,Cc1cc2[nH]c(=S)[nH]c2cc1C,0,0.3480489,7014 -42767,O=[N+]([O-])c1ccccc1Oc1ccccc1Cl,0,0.48270413,3839 -42808,CCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.350437,6944 -42833,C/C(=N/NC(=O)OC(C)(C)C)c1ccco1,0,0.18817157,14756 -42836,O=C(NCCc1ccccc1F)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.08141903,22288 -42841,Cn1cc(CN(CCCN2CCOCC2)C(=S)Nc2cccc(Cl)c2)c2ccccc21,1,0.38613853,5882 -42842,COc1ccc(OC)c(Nc2nc3nonc3nc2N2CCCC(C)C2)c1,0,0.4461895,4528 -42877,CCc1ccc(-n2c(C)cc(/C=N/NC(=O)OC)c2C)cc1,0,0.5633088,2577 -42914,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3cc(Cl)ccc23)cc1OCC,0,0.36035588,6648 -42922,CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccccc2)CC1,0,0.082449235,22234 -42945,O=C(Nc1cccs1)Nc1ccc(Br)cc1F,0,0.27836773,9631 -42947,CCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCCOC)c1C,0,0.31974247,7973 -42950,CCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1,0,0.39707223,5591 -42990,CCN(CC)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.201862,13831 -42994,COC(=O)C1=C(O)/C(=C\c2sccc2C)N=C1C,0,0.5472767,2805 -43000,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1,0,0.15892684,16855 -43001,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CSc3ccccn3)c2)cc1,0,0.6798317,1280 -43010,COc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.2668042,10175 -43016,CCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.3175553,8040 -43040,COc1nc(N/N=C/c2ccc(C)cc2)nc(N2CCCCC2)n1,0,0.5210514,3211 -43050,CCc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1,0,0.72046554,951 -43055,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccccc3)n2O)cc1,0,0.45342422,4363 -43061,COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1OC,0,0.7774895,549 -43066,COc1ccc(NCC(=O)N/N=C/C=C\c2ccccc2)cc1,0,0.34465933,7129 -43104,O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.25677297,10640 -43114,COc1cccc(C2SCC(=O)N2c2cccc(C)c2)c1OC,0,0.4380013,4681 -43121,CCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.23426694,11862 -43127,CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.3204778,7951 -43129,O=C(N/N=C/c1ccc(Br)o1)c1cncc(Br)c1,0,0.44178888,4611 -43131,C/C(CC(=O)NC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br,0,0.1979643,14069 -43190,Cc1ccsc1/C=C1/SC(N2CC(C)OC(C)C2)=NC1=O,0,0.51097023,3368 -43197,Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1,0,0.57284325,2466 -43211,CCOC(=O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.35075822,6937 -43223,CCOC1OC(=O)C(Cl)=C1Nc1ccccc1C,0,0.39747605,5578 -43224,CCOC1OC(=O)C(Cl)=C1Nc1ccc(C)cc1C,0,0.45073357,4416 -43232,CCOC(=O)C[N+](CC)(CC)CC#Cc1ccccc1,0,0.32678545,7720 -43236,CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OCC,0,0.35201424,6894 -43252,Cc1ccnc(N2C(=O)CSC2c2ccc(Cl)cc2)c1,0,0.42151445,5022 -43298,CCOC(=O)CC(C)(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.19118193,14544 -43303,COc1ccc(C(CC(=O)Nc2ccc(C)cc2)NC(=O)C(F)(F)F)cc1,0,0.1776391,15493 -43308,COc1cc(C2C(Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC,0,0.5718954,2482 -43316,COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.27280846,9915 -43322,CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S,0,0.29164854,9044 -43331,CCCC(O)(CCC)C(=O)NN(C(=O)CCl)c1cccc(C)c1,1,0.82753664,297 -43350,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=Nc1ccccc1,0,0.63447523,1712 -43354,COc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.3825845,5999 -43356,C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(Br)s1,0,0.3819208,6016 -43364,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.4215201,5021 -43373,COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1,0,0.2104123,13305 -43383,CCCn1c(C)cc(C)c(C#N)c1=O,0,0.37752014,6142 -43411,Cc1cc(Oc2cc(N)cc([N+](=O)[O-])c2)ccc1Cl,0,0.5466142,2817 -43412,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1ccc(OCC)cc1,0,0.2247839,12395 -43415,O=C1CCC(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1,0,0.22865859,12182 -43426,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1,0,0.2107703,13277 -43452,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(F)cc1,0,0.44870383,4456 -43459,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccnc1,0,0.15478256,17159 -43462,COCCN(C(=S)Nc1ccc(OC)cc1)C1CCN(C(C)C)CC1,0,0.25835517,10562 -43466,CCCOCn1cc(F)c(=O)[nH]c1=O,0,0.15633297,17046 -43491,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1,0,0.40404937,5417 -43496,O=C(O)c1ccnc(Cl)c1,0,0.11779254,19942 -43505,COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.61410975,1928 -43511,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.20296118,13756 -43514,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl,0,0.13408372,18692 -43532,COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O,0,0.7235469,916 -43543,Cc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1,0,0.33677313,7376 -43548,CCOC(=O)CNc1ccc(C(=O)OCC)cc1[N+](=O)[O-],0,0.20110849,13869 -43553,CCOc1ccc(CCNC(=O)CSCc2ccc(C)cc2)cc1OCC,0,0.3109739,8288 -43569,Cc1ccc(NC(=O)CCC(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.24751268,11130 -43596,COc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1,0,0.8133362,372 -43603,CN(Cc1cn(C)c2ccccc12)C(=S)Nc1cc(F)cc(F)c1,0,0.34673962,7054 -43604,Cc1ccc(C)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1,0,0.73011243,857 -43605,Cc1ccccc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1,0,0.64545846,1590 -43659,COCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12,0,0.49620327,3610 -43668,Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.12879841,19081 -43676,CCN(CC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.15451398,17178 -43677,COC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.23308305,11930 -43703,Cn1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)ccc1=O,1,0.762231,649 -43712,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccc([N+](=O)[O-])c2)n2nc(C(=O)OC(C)C)nc2N1,0,0.24035135,11542 -43722,CCC(C)NC(=O)CCn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.11186741,20389 -43729,Cc1cc(C)c(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1,0,0.5264632,3118 -43746,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F,0,0.21391875,13059 -43748,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0,0.59797555,2142 -43756,CCCCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.34624332,7075 -43790,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(C)c2C)c1C,0,0.5921169,2209 -43798,CCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.1558502,17083 -43807,COC(=O)c1sccc1NC(=S)Nc1ccccc1,0,0.25905192,10533 -43810,O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(Br)cc1,0,0.3027044,8606 -43814,Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.2645046,10266 -43829,CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,1,0.68962234,1200 -43843,CCOC(=O)c1ccc(CNCc2ccc(C)cc2)cc1,0,0.5094909,3397 -43859,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccnc1,0,0.28556186,9290 -43890,Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1,0,0.14721453,17768 -43917,CCSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.21692829,12862 -43961,CCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c(C)c1)c1cccc([N+](=O)[O-])c1,0,0.2943362,8929 -43973,COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c2ccc(C)cc2)cc1,0,0.29143238,9046 -43981,CCOc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1,0,0.15561295,17106 -43986,COc1ccc(/C(N)=N/O)cc1O,0,0.21157065,13229 -43991,C/C(=N\N=C1\NC(=O)CC(C(=O)O)S1)c1ccc(F)cc1,0,0.21474051,12996 -43998,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1Cl,0,0.41469663,5170 -44014,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(C)c2C)CC1,0,0.041257575,23380 -44022,Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)ccc1OC(C)C,1,0.86879057,145 -44040,O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(C(F)(F)F)c1,1,0.8487921,207 -44051,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.43315095,4777 -44056,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.3404414,7258 -44067,CCOC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.59985,2112 -44082,CCOC(=O)C(C)Sc1nc2c(c(-c3cccs3)c1C#N)CCC2,1,0.67146873,1350 -44089,O=C(N/N=C/c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO,1,0.57791233,2391 -44093,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.20567149,13615 -44098,Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c3c(c(=O)oc12)CCC3,0,0.55049485,2758 -44106,COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1,0,0.6994603,1119 -44112,CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.3818975,6017 -44120,COCCn1c(-c2ccc(C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.5149358,3313 -44133,CCc1cc2c(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ncnc2s1,0,0.72524226,906 -44148,Cc1cccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)c1,0,0.61071575,1968 -44187,COc1cc(/C=N/NC(=O)/C(=C/c2ccccc2)CCO)ccc1O,0,0.48553872,3792 -44197,CCOC(=O)CN1C(c2ccc(O)cc2)Nc2ccc(Br)cc2C1c1ccccc1,1,0.54309565,2867 -44226,N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccccn1,0,0.2185338,12781 -44231,CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1,0,0.7550644,705 -44238,Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,0,0.8209925,330 -44248,CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.26999354,10045 -44253,CCc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.14755118,17743 -44317,C/C(CC1CC(COCC(C)C)OC1=O)=N\NC(N)=S,0,0.24154131,11465 -44331,Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1,0,0.1774744,15509 -44337,CCc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.2805688,9520 -44369,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1C,0,0.38379762,5959 -44373,CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C(C)c1ccccc1,1,0.8354742,259 -44379,O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)cc1,0,0.15206759,17368 -44380,O=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Cl)cc1,0,0.7269588,888 -44407,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1,0,0.55084443,2753 -44440,CCNC(=O)OCC12CC3CC(CC(C3)C1)C2,0,0.24111858,11488 -44442,CCOc1cc(/C=N/NC(=O)COc2nc(C)cc(COC)c2C#N)ccc1O,0,0.74309635,777 -44450,CC(C)N1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.64221185,1625 -44458,O=C(NNc1nc2ccccc2s1)c1ccc(F)cc1,0,0.43009913,4831 -44475,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1,0,0.88396984,106 -44487,CC(C)CCOCC(O)CCC(=O)NNC(=S)Nc1ccccc1,0,0.22215255,12546 -44513,CCCCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2,1,0.52645737,3119 -44531,CCN(CC)C(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.18551041,14953 -44539,O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl,1,0.5074286,3433 -44543,CCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1,0,0.21397562,13052 -44545,O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1,1,0.55970955,2625 -44579,Cc1ccc(O)c(N=Cc2sc3ccccc3c2Cl)c1,0,0.8545859,191 -44604,CC(C)Oc1ccc(C(=O)NNC(=O)c2ccccc2C(=O)O)cc1,0,0.09108607,21759 -44607,CC(=O)N1N=C(c2ccccc2)CC1c1cn(C)c2ccccc12,0,0.5820602,2343 -44617,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cccnc1,0,0.07733647,22472 -44633,CCCCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.2682589,10113 -44658,Brc1c(CSc2nc3ccccc3s2)nc2ncccn12,0,0.44302642,4590 -44667,CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S,0,0.6716442,1345 -44668,CCCOc1ccc(Br)cc1CSC(=N)N,0,0.24189654,11447 -44683,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1,0,0.8908962,91 -44690,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F,0,0.39389402,5674 -44698,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Br)c1,0,0.16729876,16238 -44708,CCCCC(CC(O)COCC(C)C)C(=O)NNC(=S)Nc1ccccc1,0,0.28216258,9437 -44709,CCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.57456756,2447 -44761,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O,0,0.29793546,8803 -44763,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1OC,0,0.4108826,5255 -44790,Cc1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1,0,0.44872862,4455 -44791,Cc1cc(Nc2ccc3c(c2)OCCO3)c2ccccc2n1,0,0.7932932,471 -44795,Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1Cl,0,0.5965128,2162 -44797,O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F,0,0.62571114,1811 -44803,CN(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.16411181,16475 -44833,O=C(O)CNC(=S)N(Cc1cccs1)C1CCCCC1,0,0.087969415,21953 -44840,CCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.9055396,67 -44857,COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC,1,0.75468886,707 -44867,CN(C)C1CCCC1OC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.2652599,10237 -44883,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1Cl,0,0.52256566,3184 -44901,COc1cccc(NC2=Nc3cccc4cccc2c34)c1,0,0.8223264,318 -44920,COc1ccc(OC)c(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1,0,0.35061193,6942 -44939,COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC,0,0.7234249,917 -44962,COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccccc2)cc1,0,0.50932056,3401 -44966,CC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1,0,0.24711083,11153 -44978,Cc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1,0,0.86043555,167 -44998,O=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.38456059,5932 -45010,Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccco2)cc1,0,0.3056324,8504 -45011,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1,0,0.30177954,8640 -45024,Cc1ccccc1Nc1nc(=O)c2cc([N+](=O)[O-])ccc2s1,0,0.60915893,1988 -45043,CC(/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S)=C\c1ccco1,0,0.80022436,429 -45071,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1,0,0.24401139,11323 -45079,O=C(c1cccs1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,0,0.26319307,10331 -45104,CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.48253343,3840 -45108,CC(/C=C/c1ccccc1)=N/NC(=O)C(O)c1ccccc1,0,0.60650104,2020 -45114,CCC(=NCCC(c1ccccc1)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,1,0.36007208,6659 -45124,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3cccc1c32,0,0.41030914,5266 -45130,CCc1c(C)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1C,0,0.6035077,2072 -45144,CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.3813999,6028 -45149,O=C(CSc1nc2ncc(Br)cc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.46025655,4238 -45151,CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1,1,0.8743482,124 -45169,COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1OC,0,0.24686097,11167 -45170,Cn1ncc2c(NNC(=O)Cc3ccccc3)ncnc21,0,0.1908283,14566 -45174,CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,1,0.617672,1889 -45183,Cc1ccc(C2NC(c3ccc(C)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1,0,0.44367898,4575 -45192,CCC(C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S,0,0.424987,4937 -45207,Cn1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21,0,0.44823536,4464 -45210,CCCCCOc1ccc(NC(=O)CSc2cccc3cccnc23)cc1,0,0.587278,2274 -45214,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccs3)c3ccccc3)cc2c1,0,0.4363784,4720 -45220,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)cc1,0,0.4042662,5409 -45260,CS(=O)(=O)CCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O,0,0.2809021,9500 -45269,CNC(=S)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12,0,0.5383706,2944 -45275,CCC(C)n1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.15042034,17494 -45277,C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(O)cc1,0,0.15932748,16827 -45299,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3ccccc3OC)[nH]n2)cc1,0,0.34608695,7081 -45305,CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.4150349,5160 -45306,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)cc1C,0,0.8277906,294 -45310,CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1,0,0.6798601,1278 -45329,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.6049092,2047 -45353,COc1ccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.23821798,11657 -45387,Brc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.4124553,5220 -45396,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1,0,0.62683195,1795 -45409,O=C(N/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.21344508,13098 -45417,CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl,1,0.4931653,3656 -45425,CCN1CCN(c2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.59607035,2164 -45449,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.15872246,16874 -45463,COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2cccnc2)c1,0,0.738961,803 -45496,CCn1nc(C)c(/C=N/NC(=O)Cn2nc(C)cc2C)c1C,0,0.19573463,14221 -45501,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12,1,0.6601937,1436 -45530,CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1,0,0.52972007,3069 -45563,NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.4482901,4462 -45570,COc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1OC,0,0.6735189,1330 -45583,CCOC(=O)C1(C)C=C(Nc2ccc(OCC)cc2)C(=O)N1c1ccccc1,0,0.360303,6649 -45592,CCOC(=O)c1c(/N=C/C2=C(O)CCCC2=O)sc(C)c1C,0,0.5533326,2711 -45625,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.05586309,23199 -45651,O=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12,0,0.4352787,4736 -45713,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1,0,0.4191114,5066 -45725,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc(OC)cc1,0,0.14071134,18217 -45746,COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.71511936,992 -45754,CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.31476867,8136 -45768,COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.4087417,5292 -45790,CC(C)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.16052397,16757 -45815,CC(C)CN1CN(Cc2ccco2)CNC1=S,0,0.2465327,11187 -45817,COc1ccc(-c2c3c(cc(C)[n+]2[O-])oc2ccc(OC)cc23)cc1,1,0.7736129,571 -45836,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.4593301,4255 -45851,Cc1ccsc1/C=C1\SC(N2CC(C)OC(C)C2)=NC1=O,0,0.51097023,3369 -45856,CN(C)CCNC(=O)/C=N/O,0,0.27287123,9911 -45868,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1,0,0.5263028,3122 -45877,N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccco1,0,0.72631156,895 -45914,COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1,1,0.72088075,945 -45928,CC1=CN2C(=N)/C(=C/c3cn(CCCOc4ccccc4C)c4ccccc34)C(=O)N=C2S1,0,0.9376581,27 -45931,O=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2,0,0.41232854,5223 -45953,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.1519945,17373 -45961,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.17713445,15537 -45962,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1,0,0.11472797,20175 -45973,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1,0,0.17234883,15887 -45979,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.22658882,12294 -45989,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1,0,0.21574067,12934 -46037,O=c1cc(CO)oc(C(Nc2cccc([N+](=O)[O-])c2)c2ccccn2)c1O,0,0.3642034,6529 -46041,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.24759144,11123 -46090,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1,0,0.4606911,4227 -46091,COc1ccccc1C(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(C)C)cc1,0,0.8083891,389 -46099,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1,0,0.35794315,6730 -46111,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.17502312,15685 -46128,CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccccc1,0,0.20643362,13566 -46132,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.15309958,17283 -46145,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(F)c2)cc1,1,0.89771867,78 -46167,O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O,0,0.7260821,898 -46187,CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O,0,0.52910274,3075 -46193,COc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,0,0.7059137,1070 -46202,COc1ccc(/C=N/S(=O)(=O)CCc2ccccc2)c(OC)c1,0,0.49935603,3566 -46208,S=C(Nc1ccc(Cl)cc1)NN1CCOCC1,0,0.22972307,12124 -46211,CCCCNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.26225626,10382 -46217,O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.19185668,14486 -46227,CCOCCn1c(=NC(=O)/C=C/c2ccccc2Cl)sc2cc(NC(C)=O)ccc21,0,0.7676762,605 -46239,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccc(Cl)cc1,0,0.24606013,11216 -46249,Cc1ccc(CNC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.23494801,11822 -46254,CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)cc1,0,0.7640172,638 -46288,COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.7453551,764 -46289,CCN(CC)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.1461434,17842 -46294,COC(=O)Cn1c(=NC(=O)c2cccc(OC)c2)sc2cc(OC)ccc21,0,0.44939864,4443 -46317,CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.23478758,11830 -46319,O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1,0,0.503878,3489 -46330,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCN(c2ccccc2)CC1,0,0.19912799,13990 -46333,OC(COCC1COc2ccccc2O1)CN1CCN(c2ccc(F)cc2)CC1,0,0.45970437,4248 -46346,FC(F)(F)c1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.26019755,10481 -46347,Cc1ccccc1NC(=S)NCC(c1cccnc1)N(C)C,0,0.16965795,16068 -46370,Cc1ccnc(NC(=O)C2(c3cccs3)CCOCC2)c1,0,0.18146448,15250 -46371,FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.41116253,5248 -46372,CN1CCN(/N=C/c2nc(-c3cccc([N+](=O)[O-])c3)n3ccccc23)CC1,0,0.560007,2619 -46380,Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1,0,0.48219502,3846 -46382,COCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.1760912,15598 -46389,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,0,0.64804035,1561 -46394,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCN(c2ccccc2)CC1,0,0.19191913,14481 -46401,Cc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.5503297,2765 -46412,CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.58373183,2326 -46414,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccccc2)c2cc(F)ccc2N1,0,0.44295514,4593 -46435,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1,0,0.64832944,1554 -46446,CC(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1,0,0.7353644,831 -46471,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccccc1,0,0.6927017,1170 -46479,Cc1cccc(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C,0,0.2710966,9990 -46481,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(F)cc1,0,0.59239006,2204 -46490,CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2,0,0.7735935,572 -46492,O=C(NNc1nc2cc3c(cc2s1)OCO3)c1ccc(F)cc1,0,0.7604356,665 -46496,Cc1ccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)cc1,0,0.4657108,4146 -46503,Cc1c(Cl)cccc1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.2540325,10762 -46524,OC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2,0,0.4306258,4815 -46535,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1,0,0.5844235,2318 -46537,COc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1OC,0,0.1808405,15286 -46550,COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.70152926,1108 -46561,Cn1c(NNC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,0,0.3053073,8519 -46562,Cc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.17002745,16039 -46570,Cc1ccc(C)c2sc(NC(=O)c3nc4ccccc4s3)nc12,0,0.82410973,312 -46596,CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1,0,0.4233743,4974 -46608,CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1,0,0.5076896,3428 -46612,COc1ccc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1,0,0.5908881,2230 -46636,COc1cc(OC)cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)c1,0,0.7449232,767 -46650,CC(=O)Nc1ccc(OCC(O)CN2CCCCC2C)cc1,0,0.15089798,17456 -46652,O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.30252352,8615 -46654,O=C(N1CCN(c2ccccc2)CC1)C1(c2cccs2)CCOCC1,0,0.21052904,13291 -46662,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1,0,0.4967601,3600 -46665,Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.3846094,5930 -46697,c1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.12556988,19324 -46726,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCC3=CCCCC3)c3ccco3)CC2)cc1,0,0.30416772,8558 -46744,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cccc(C)c3C)c2c1,0,0.65180075,1515 -46747,O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.3553643,6799 -46750,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.25168583,10892 -46780,COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CC(C)(C)NC2(C)C,0,0.595362,2170 -46782,COc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1,1,0.2361987,11758 -46797,Cc1ccc(C)c(CSC2=NCCN2C(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.28663227,9246 -46798,Cc1ccc(C)c(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.2352178,11805 -46800,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccs1,0,0.35743544,6738 -46808,O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1,0,0.23679765,11723 -46810,CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2,1,0.48228928,3844 -46816,Cc1ccccc1OCCn1c(CCNC(=O)C(C)C)nc2ccccc21,0,0.38858292,5820 -46820,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.14252852,18096 -46839,CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)NCCOC)cc1,0,0.46536335,4152 -46845,Cc1ccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.1696224,16071 -46850,CCONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.09321296,21631 -46853,Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1,0,0.5146914,3317 -46858,CONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.16121817,16705 -46872,COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1,0,0.63413393,1716 -46880,O=c1c2ccccc2n2c(-c3ccc(F)cc3)nnc2n1Cc1ccccc1,0,0.54726404,2806 -46881,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.82038677,334 -46895,CC(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccccc1,0,0.29619914,8869 -46909,O=C(COc1cccc2c1CCN(Cc1ccccc1)C2=O)NCc1ccco1,0,0.36695623,6444 -46911,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.15075038,17468 -46934,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.16903776,16111 -46945,Cc1cc(C)cc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1,0,0.40088087,5504 -46960,COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)c(OC)c1,0,0.18826999,14748 -46983,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccncc1,0,0.10805113,20669 -46987,Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC(C)C)cc1,0,0.16684908,16274 -47001,Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.24526292,11256 -47013,O=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.23178121,12010 -47018,COc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1,0,0.1742038,15748 -47026,CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1,1,0.73011386,856 -47040,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)CC1,0,0.19143279,14519 -47043,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1,0,0.38436058,5941 -47044,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccc(F)cc1,0,0.15584981,17085 -47094,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cccc(Cl)c1,0,0.63154453,1737 -47098,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1C,0,0.11883319,19857 -47108,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCc2ccccc21,0,0.19813488,14056 -47129,Cc1nc(C)c(CCNC(=O)c2ccccc2Br)s1,0,0.20043519,13902 -47130,O=C(Cn1cc(SCc2ccc(F)cc2)c2ccccc21)N1CCOCC1,0,0.28465182,9330 -47133,Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.39709717,5588 -47155,Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.25991768,10500 -47169,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1,0,0.12971096,18998 -47170,Cc1ccc2nc(N(CCCN(C)C)C(=O)CCc3ccccc3)sc2c1,0,0.49995995,3558 -47195,Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1C,0,0.1829622,15117 -47197,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)nc12,0,0.6191936,1879 -47232,O=C(COc1nc2ccccc2nc1N1CCOCC1)NCC(F)(F)F,0,0.3048913,8536 -47259,COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1,0,0.10811108,20665 -47283,COc1cc(NC(=O)CN2CCC(C)CC2)c(C)cc1[N+](=O)[O-],0,0.26713055,10160 -47299,CCCN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccc(F)c(F)c1F,0,0.28002575,9543 -47315,CC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.30705187,8443 -47316,CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C,0,0.59697235,2154 -47329,COc1ccccc1CNC(=O)CSc1ccc(Br)cc1,0,0.27702293,9701 -47339,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.28815526,9188 -47343,Cc1ccccc1-n1c(C)nnc1SCC(=O)NC1CCCc2ccccc21,0,0.17124589,15949 -47346,COCC(C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.10255846,21050 -47355,COCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F,1,0.72458416,909 -47361,Cc1cccc(NC(=O)CCNC(=O)c2ccco2)c1,0,0.08521783,22101 -47366,Cc1nn(-c2ccccc2)c(N)c1C(O)(C(F)(F)F)C(F)(F)F,0,0.26851857,10104 -47419,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.40541488,5378 -47442,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCC1,0,0.101524964,21128 -47449,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12903517,19064 -47453,CC(C)CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.28889534,9158 -47462,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1,0,0.13620883,18532 -47479,COc1cc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc(OC)c1OC,0,0.84542257,218 -47485,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.0893482,21868 -47486,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.09093017,21773 -47503,COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1,0,0.24517159,11258 -47524,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCO2,1,0.75979143,671 -47544,O=C(CN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21,0,0.43048757,4819 -47546,FC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1,0,0.69067127,1186 -47565,COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc(OC)c1OC,0,0.15932433,16828 -47567,CC(C)c1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.13074872,18929 -47582,COc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,1,0.94421923,20 -47636,O=C(COC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1,0,0.20854011,13418 -47657,CN(Cc1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.52302366,3172 -47660,Cc1ccccc1Nc1nc2ccccc2s1,0,0.48588824,3787 -47682,Cc1cccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C,0,0.71306765,1013 -47693,COc1ccc(N2CCN(c3ncccc3C#N)CC2)cc1,0,0.30464655,8543 -47699,Cc1ccc(Cl)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.2737368,9869 -47713,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C(F)(F)F)cc1,0,0.46980822,4068 -47717,COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccccc1)oc1ccccc12,0,0.62243915,1848 -47739,CCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1,0,0.76623434,614 -47762,CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)cc1OCC,0,0.17443429,15733 -47767,CCCNC(=O)Cn1c(=O)cnc2ccccc21,0,0.0935806,21610 -47769,COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1,0,0.8705055,136 -47778,Cc1nc2ccc(N=NC3=C(O)CC(C)(C)CC3=O)cc2s1,0,0.19917384,13988 -47788,CCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1,1,0.70744693,1054 -47834,Cc1cc(C)c2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1,0,0.44671085,4504 -47840,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1,0,0.44456056,4559 -47903,Cc1ccccc1N=C1N=C(N)c2ccccc21,0,0.5103995,3379 -47919,CCCCN(C)C(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.29941368,8747 -47927,Cc1ccc(F)cc1NCC(=O)Nc1ccc(Cl)cc1F,0,0.34382093,7148 -47944,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(O)c1,0,0.35803682,6729 -47971,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.30478758,8538 -47997,Cc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1,0,0.37310702,6266 -48005,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCC1=CCCCC1,0,0.20379682,13719 -48011,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.5114774,3356 -48041,COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N,0,0.12110718,19673 -48055,O=C1c2ccccc2NC(c2ccccc2Br)N1CCCN1CCOCC1,0,0.44544134,4544 -48078,O=C(c1cccc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.25127327,10920 -48084,Cc1noc(C)c1CN(C(=S)NC(C)C)c1ccccc1,0,0.27729684,9688 -48087,O=C(CSc1nc2ccccc2[nH]1)NCC1CCCO1,0,0.15001047,17532 -48100,O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccc(Br)cc1,0,0.5612593,2606 -48116,CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.27737433,9684 -48127,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)no1,0,0.08303662,22207 -48130,Cc1ccccc1NC(=O)Cn1c(NCC(C)O)nc2ccccc21,0,0.2976648,8815 -48155,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O,0,0.1261543,19277 -48161,CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1,0,0.45645636,4301 -48169,Cc1cccc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.40997458,5274 -48174,Cc1cccn2cc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)nc12,0,0.5409242,2899 -48190,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1,0,0.4253571,4927 -48196,CCOC(=O)N1CCC(=NNC(=O)COc2ccc(C#N)cc2)CC1,0,0.07284578,22687 -48216,COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.471369,4037 -48225,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])n1,0,0.14673972,17801 -48231,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc(Br)c1,0,0.06504692,22965 -48235,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnccn2)c1,0,0.19414096,14324 -48243,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(F)F)cc2)c1,0,0.4032202,5439 -48246,CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)n1,0,0.23741487,11691 -48250,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3cccs3)o2)ccc1C,0,0.25569487,10690 -48254,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.10729983,20717 -48322,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N(C)C,0,0.13998736,18264 -48358,CC1(C)S/C(=N/N=C/c2ccco2)NC1=O,0,0.16144642,16687 -48389,COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c1,0,0.045317877,23350 -48397,O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1,0,0.4340989,4758 -48418,CCCCCCC(C)n1cc(C(C)=O)c(=O)n(C)c1=O,0,0.11039128,20513 -48445,Nc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])s1,0,0.4986721,3573 -48473,O=c1[nH]c(NC2CCCCC2)c([N+](=O)[O-])c(=O)[nH]1,0,0.24937554,11016 -48518,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccc(OC)c(OC)c1,0,0.066438906,22925 -48528,O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O,0,0.3346,7448 -48533,COc1ccc(C(=O)NNC(=O)C(C)NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,0,0.15275948,17314 -48565,N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1,1,0.92202073,41 -48600,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1,0,0.260359,10474 -48645,CCC1C(=O)N(C)CCc2ccccc21,0,0.27189046,9959 -48648,COc1ccc(/C=N/NC(=O)COc2cc(C)cc(C)c2)cc1COC(C)=O,0,0.38068572,6052 -48649,O=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1,0,0.4257044,4919 -48653,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1,0,0.11747953,19965 -48659,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2cccc(C)c2)cc1,0,0.14267385,18085 -48670,C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O,1,0.62497693,1816 -48671,Cc1ccc(N/C=C2\CCCCC2=O)c(C)c1,0,0.46357733,4181 -48685,Cc1ccc(N=C2NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.7741569,568 -48707,O=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1,0,0.2808795,9502 -48713,Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c([N+](=O)[O-])c1,0,0.40187404,5476 -48725,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12,0,0.45872793,4264 -48770,CC(=O)N/N=C(\C)c1cccc(NC(=O)c2cccs2)c1,0,0.24794012,11102 -48787,C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21,1,0.7558719,699 -48813,CCc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1,0,0.33629322,7392 -48821,O=C(NCC1CCCO1)c1ccc(COc2ccc(Br)cc2)cc1,0,0.31963047,7976 -48835,Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccccc1,0,0.10259401,21047 -48858,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,0,0.38836902,5827 -48934,COc1ccc(Cn2c(O)c(C=Nc3ccc(O)cc3)c3ccccc3c2=O)cc1,1,0.834057,268 -48949,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1,0,0.08064751,22315 -48957,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.3520727,6888 -48977,COc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1Cl,0,0.09686817,21397 -49011,CCc1cccc2c(C(=O)COC(=O)c3ccc(O)cc3)c[nH]c12,0,0.45265436,4378 -49031,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.40713915,5342 -49038,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ncc(Cl)cc1Cl,0,0.35711765,6748 -49055,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.24908687,11041 -49108,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1,0,0.21240579,13174 -49115,CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.34650916,7065 -49118,Nc1nonc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.47875777,3904 -49138,COc1cc(/C=N/NC(=O)c2ccc(=O)[nH]n2)ccc1O,0,0.30995438,8331 -49139,COc1ccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)cc1OC,0,0.23407392,11877 -49150,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1Cl,0,0.21460831,13003 -49160,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1ccccc1,0,0.59251,2203 -49180,COc1cc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC,0,0.36320806,6567 -49193,Cc1cccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)c1,0,0.2678907,10129 -49214,COc1ccc(-c2cn(-c3ccc(OC)cc3)c(=S)[nH]2)cc1,0,0.5001195,3553 -49220,Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br,1,0.80924094,384 -49233,O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1,1,0.8837458,108 -49238,COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O,0,0.7728803,575 -49247,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.08914942,21879 -49291,O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1,0,0.55818146,2639 -49307,COc1ccccc1-c1nnc(NC(=O)c2ccc3ncsc3c2)o1,0,0.62815404,1780 -49328,CCOC(=O)c1sc(Nc2nc3c(F)cccc3s2)cc1C,1,0.8627548,157 -49355,COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21,0,0.37160742,6305 -49407,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.3041434,8560 -49421,Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1,0,0.7630715,642 -49442,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.62183404,1854 -49443,COC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.26307207,10338 -49445,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1,0,0.37256122,6279 -49467,O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)s1,0,0.72878575,870 -49473,Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1,0,0.5500493,2770 -49477,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.39524138,5635 -49478,Cc1ccc(C)c(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c1,0,0.35003984,6952 -49483,Cc1c(/C=N\NC(=O)c2cccc(F)c2)cnn1C,0,0.25011542,10975 -49500,Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c1,0,0.56894124,2510 -49534,CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(O)c3)on2)c(C(=O)OCC)c1C,0,0.64081395,1637 -49550,COc1ccc2oc(=O)c(/C(C)=N/NC(=O)c3ccncc3)cc2c1,0,0.45523006,4330 -49581,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c(OC)c1,0,0.2627326,10356 -49640,CNc1ccncc1S(=O)(=O)NC,0,0.1823285,15171 -49661,COCCNC(=S)N/N=C(\C)c1ccccc1O,0,0.23897442,11615 -49666,O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1,0,0.7621614,650 -49695,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.36743522,6430 -49707,COc1ccc(N2C(=S)N=C(Nc3cccc(C)c3)C23CCCCC3)cc1,0,0.6866805,1226 -49736,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2cccs2)c1,0,0.10497783,20897 -49743,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.25296566,10813 -49762,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1,0,0.12763944,19167 -49772,O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.2981074,8799 -49788,C/C(=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccc(Cl)cc1,0,0.6249341,1817 -49799,Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.65112364,1527 -49806,COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21,0,0.42509013,4934 -49825,NC1=NC(=O)C(CC(=O)c2ccc(Cl)cc2)S1,0,0.29282296,8990 -49829,CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C,0,0.5942661,2180 -49832,CC(O)c1ccc(-n2cnnn2)cc1,0,0.15033221,17500 -49840,Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1C,0,0.35121322,6925 -49845,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.33206093,7529 -49853,CCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12,0,0.28610876,9267 -49864,CCOc1cc(C(=O)N/N=C\c2cn(CC)nc2C)cc(OCC)c1OCC,0,0.50982827,3387 -49880,COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1,0,0.52682585,3110 -49892,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccccc1,0,0.14612089,17843 -49893,O/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.7482287,750 -49894,COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)c1,0,0.37801024,6130 -49897,O=C(NNc1nc2cc3c(cc2s1)OCO3)c1cccc(F)c1,0,0.7025195,1094 -49925,CN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)O,0,0.21389276,13062 -49928,CCSc1nnc(CNc2ccc(C)cc2)n1C,0,0.15865228,16877 -49953,Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,1,0.86429864,153 -49966,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1,0,0.14828569,17671 -49973,COc1cccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.09329657,21626 -49989,O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1,0,0.37680033,6164 -50018,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.55227125,2728 -50022,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.17846164,15452 -50031,O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.085828274,22064 -50065,CCc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1,0,0.11120668,20440 -50083,CCn1ncc(C(=O)Nc2cccc(Cl)c2)c1C,0,0.6017339,2090 -50097,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccccc2)n(C)c1=O,0,0.24287389,11400 -50099,Nc1cc(Cl)c2nonc2c1[N+](=O)[O-],1,0.4225575,4998 -50118,CC(C)CNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.2134592,13096 -50119,COc1cccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.21403223,13046 -50120,CCCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.1280637,19140 -50131,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O,0,0.15153678,17408 -50133,O=C(O)c1ccc(NCc2cccc(Br)c2)cc1,0,0.23639946,11747 -50138,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccccc2O)n1,0,0.6248427,1819 -50146,C#CCOc1ccccc1CNc1ccccc1,0,0.33162782,7546 -50195,COc1ccc(-n2c(SCC3CNC(=O)O3)nnc2-c2ccc(Cl)cc2)cc1,0,0.20496427,13651 -50233,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C,0,0.27985013,9555 -50245,CCCNC(=O)COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1,0,0.23888807,11620 -50252,O=C(O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.11072259,20489 -50276,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.36280298,6582 -50282,Cc1nn(CC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.09059787,21790 -50288,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.55733216,2651 -50302,Cc1nn(CC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.15617466,17060 -50312,CCC(C)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,0,0.3072507,8431 -50314,CN(C)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.21295467,13132 -50330,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2,0,0.48806083,3748 -50348,CNC(=O)COc1ccc(C=O)cc1OC,0,0.20176436,13837 -50350,Cc1cccc(C)c1NC(=O)COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.24006598,11561 -50379,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)F)cc1,0,0.20821927,13440 -50381,Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.39743167,5580 -50397,Cc1ccc(-n2nc(C)c(C3(O)C(=O)N(C(C)C)c4ccccc43)c2N)cc1,0,0.4803413,3878 -50406,COc1ccccc1CNCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.25882488,10546 -50407,O=C(CNCc1ccc(Cl)cc1)NCc1ccco1,0,0.24724764,11146 -50409,COc1ccccc1/C=C(/C(=O)OCC(N)=O)c1ccccc1,0,0.23847549,11643 -50415,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2n1,0,0.27741197,9681 -50432,COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O,0,0.77299386,574 -50433,Cc1ccc(O)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1,0,0.19165154,14501 -50481,COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-],0,0.16021581,16775 -50491,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,0,0.21074304,13280 -50498,C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1,0,0.66017973,1437 -50500,COc1ccc(OC)c(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1,0,0.23618162,11760 -50505,Cc1ccsc1CN1CCC(C(=O)NCc2ccccc2Cl)CC1,0,0.18576194,14937 -50509,O=C(NCCSCc1ccccc1)c1ccccc1,0,0.25933138,10525 -50523,COc1ccc(/C=N\NC(=O)CCc2c(C)n[nH]c2C)c(OC)c1OC,0,0.4058412,5368 -50524,Cc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1,0,0.5682068,2523 -50543,O=C(CNS(=O)(=O)c1cccc(Cl)c1)OCc1csc(-c2ccccc2)n1,0,0.33830607,7324 -50559,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,0,0.60384214,2063 -50577,COc1ccc(CNC(=O)CCCc2ccccc2)cc1,0,0.2986528,8783 -50581,Cc1ccc(NC(=O)C(Nc2cccc(C)c2)c2ccccc2)cc1,0,0.58418787,2322 -50583,Cc1ccc(-n2cc[nH]c2=S)cc1C,0,0.26359624,10313 -50592,COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1,0,0.48350757,3827 -50600,COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.2144425,13020 -50603,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,0,0.34054404,7253 -50637,COCCNC(=O)/C(C#N)=C/C(C)=C/c1ccccc1,0,0.50387055,3490 -50653,Cc1ccsc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.40235525,5462 -50662,COc1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1,0,0.47297895,4002 -50671,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.12664643,19235 -50678,CCCCN(C)CCC(=O)Nc1ccc(C)cc1,0,0.15022527,17512 -50698,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccccc1,0,0.24105145,11490 -50704,O=C(CSc1cc(Cl)ccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.42626584,4912 -50708,O=C(COC(=O)Cc1c(F)cccc1Cl)NCCC1=CCCCC1,0,0.07899363,22401 -50750,NS(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.24284336,11402 -50758,COC(=O)c1ccccc1SC1CC(=O)N(c2cccc(C)c2)C1=O,0,0.29494318,8907 -50761,COc1ccccc1-n1c(-c2cn(C)nc2C)n[nH]c1=S,0,0.33551136,7424 -50824,COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.43163,4798 -50836,CCCNC(=O)CSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1CC,0,0.33111364,7566 -50849,Cc1cccc(C)c1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1,0,0.34768757,7024 -50870,O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1,0,0.69163096,1179 -50890,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.59208083,2212 -50909,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC,1,0.7427536,779 -50913,Cc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1,1,0.7066301,1061 -50917,CC(C)C(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.25183192,10882 -50923,COc1ccc(CNC(=S)Nc2ccc(OC)cc2)cc1,0,0.4552161,4332 -50924,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)cc1,0,0.39732757,5582 -50938,Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N(C)C,0,0.12820774,19128 -50942,COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.68639815,1230 -50970,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCC(O)CC3)cc2)cc1,0,0.18167631,15230 -50972,C#CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.4941222,3638 -50979,Cc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.296001,8877 -51040,CC(C)CNC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.22971205,12126 -51054,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccc(F)cc1,0,0.3998766,5530 -51065,Cc1ccc(Oc2ccc(/C(N)=N/O)cc2)cc1C,0,0.43373874,4764 -51091,C#CCOc1ccc(/C=N/O)cc1Cl,0,0.37005273,6352 -51105,COCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.24674153,11173 -51107,CC(C)C(=O)NCCc1c[nH]c2ccccc12,0,0.16367304,16515 -51108,CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.6386876,1661 -51110,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C1,0,0.08783509,21962 -51157,COc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1,0,0.21076714,13278 -51179,CC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.22426833,12428 -51192,Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1,0,0.59100914,2226 -51231,C=CCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.3679752,6419 -51255,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3Br)ccc21,0,0.75679004,691 -51257,CC(C)NC(=O)CCCC(=O)NC(C)C,0,0.10863993,20624 -51265,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1,0,0.47726956,3927 -51266,CC(C)NCC(O)COCCOc1ccc(Br)cc1,0,0.26270026,10358 -51272,CCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1,0,0.5205393,3218 -51275,COc1ccc(C(=O)NCC2CCCO2)cc1,0,0.13892812,18342 -51292,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1,0,0.14219125,18128 -51296,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C,0,0.12003826,19740 -51300,CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.2850591,9307 -51309,CCCCCC(=O)NC(=S)Nc1ccc(Br)cc1C,0,0.27107957,9991 -51332,COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1,0,0.2964026,8863 -51334,CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1,0,0.18793096,14773 -51339,CCOc1ccc(N=C2NC(=O)/C(=C/C(=O)OC)S2)cc1,0,0.6838386,1250 -51347,Fc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.22670645,12288 -51355,Cc1ccccc1C(=O)NCCCc1ccccc1,0,0.2409093,11504 -51391,CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3,0,0.42829105,4865 -51392,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.23967816,11575 -51396,CCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,0,0.30161685,8646 -51401,CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1,0,0.3713401,6313 -51425,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC,0,0.07218291,22713 -51431,COc1ccc(Cn2c(O)c(C=Nc3ccc(OC)cc3)c3ccccc3c2=O)cc1,0,0.8602868,169 -51466,COc1ccc(Cn2c(O)c(C=Nc3ccccc3)c3ccccc3c2=O)cc1,0,0.8044798,408 -51497,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Br)cn1,0,0.24838337,11075 -51507,COc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1,0,0.24711648,11152 -51540,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2c1,0,0.5862288,2290 -51546,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C\c1ccco1,0,0.09202515,21705 -51552,O=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.3085606,8391 -51564,COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.20441791,13686 -51568,Cc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)cc1,0,0.37779388,6134 -51579,CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.20736477,13506 -51584,O=C(COC(=O)CNC(=O)c1ccccc1F)NCCC1=CCCCC1,0,0.055532306,23208 -51627,C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.43296695,4780 -51657,O=C(NC(=S)Nc1ccccn1)c1ccco1,0,0.20612745,13590 -51668,CN(C(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1,0,0.5806848,2354 -51673,CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.38729984,5854 -51741,COc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1,0,0.072200105,22712 -51778,CCC(C)c1ccccc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.15847012,16889 -51791,CCCCCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.32036626,7955 -51886,O=C(CCSc1nnc(-c2ccccc2)o1)N1CCOCC1,0,0.045131575,23354 -51910,Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.3326184,7511 -51960,COc1ccc(N/N=C(/C)c2cnnc(-c3ccccc3)n2)cc1,0,0.5154392,3303 -51965,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1,0,0.58742714,2272 -51970,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(C)cc1,0,0.27752727,9674 -51977,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,0,0.18018259,15334 -52025,CO/N=C(\N)c1ccc([N+](=O)[O-])cc1,0,0.26460013,10261 -52037,CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O,0,0.34694475,7046 -52088,Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2984816,8789 -52121,CCCC(=O)Nc1nnc(CCOC)s1,0,0.1649317,16413 -52131,O=C(N/N=C\c1cn[nH]c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.5859171,2294 -52134,Cc1cc(C)c(/C=C(\C#N)C(N)=S)c(C)c1,0,0.5855591,2300 -52147,CCOC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.15524267,17136 -52153,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.14632884,17824 -52169,CCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.8026673,417 -52176,CCC1(CC)Cc2ccccc2C(C2=C(O)CC(C)(C)CC2=O)=N1,0,0.36261338,6591 -52181,CCOC(=O)CN/C=C(\C#N)c1ccccc1,0,0.31257933,8221 -52193,CCn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.25437003,10744 -52200,COc1cccc(C(=O)NC(C)c2ccc(Br)cc2)c1,0,0.31703803,8053 -52201,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.65123683,1524 -52211,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.12579255,19305 -52241,O=N/C(C(=O)Nc1ccccc1)=C(/O)c1ccccc1,0,0.32753262,7694 -52258,CCOCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.09943107,21249 -52264,CCOCC(=O)Nc1nc(C)cc(C)n1,0,0.08366382,22175 -52287,Cc1c(C(=O)NC(C)C)c(-c2ccccc2)nn1-c1ccccc1,0,0.50646204,3450 -52302,Fc1ccc(CNC(=S)NC2CCCC2)cc1,0,0.21150802,13233 -52306,COc1cc(OC)c(C2SCCS2)c(OC)c1,0,0.33509943,7432 -52313,CCOc1ccccc1N1CCN(C(=O)CC(C)C)CC1,0,0.25259498,10835 -52318,Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C,0,0.22251876,12528 -52328,COc1ccc(C(=O)N/N=C(/C)c2cccc(NC(=O)C(F)(F)F)c2)cc1,0,0.3757588,6193 -52329,COC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.2612101,10441 -52335,O=C(NCc1ccccc1)C1CCC1,0,0.18684036,14858 -52388,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1[C@@H]2O)OCO4,0,0.70082736,1113 -52390,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.72869134,872 -52391,COc1cc2ccc(=O)oc2c2ccoc12,0,0.38395658,5953 -52412,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1,0,0.12933558,19035 -52445,Cn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1,0,0.20660822,13556 -52458,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.25868714,10555 -52470,N#C/C(=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F,0,0.8379481,248 -52501,COc1cccc(C(=O)N/N=c2\sc3ccccc3n2C)c1,0,0.4624744,4197 -52511,COc1cccc(/C=N/N2CCN(C)CC2)c1,0,0.13395916,18699 -52514,COc1cccc(NC(=O)COC(=O)c2c(F)cccc2F)c1,0,0.096338846,21433 -52530,O=C(NCc1cccc(Cl)c1)NCc1cccc(Cl)c1,0,0.4634596,4184 -52547,O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1,0,0.8384423,247 -52549,Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.18151909,15246 -52566,CCSc1nnc(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)s1,0,0.10730673,20716 -52615,CCNC(=S)N1CCN(c2ncccn2)CC1,0,0.1659109,16338 -52625,CC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1,0,0.2336038,11905 -52653,COC(=O)C(C)(C)ONC(=O)Nc1ccc(C)cc1,0,0.19471718,14284 -52660,C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.26147366,10425 -52674,Cc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1,0,0.70728785,1056 -52683,CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)sc(C)c1C,0,0.5580804,2641 -52695,CCOc1cc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)ccc1O,0,0.14865837,17641 -52700,Cc1ccc(Cl)cc1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.39887434,5549 -52711,OC1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1,0,0.18738526,14815 -52712,Cc1cc(C)cc(NC(=O)Cn2c(-c3ccccc3Cl)nc3ccccc32)c1,0,0.758974,676 -52717,O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1,0,0.73939633,799 -52740,Cc1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1Cl,0,0.35358074,6853 -52756,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1ccccc1F,0,0.2720468,9953 -52809,CC(Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1)C(N)=O,0,0.27390608,9857 -52842,O=C(CSc1nnnn1-c1ccccc1)NC1CCCc2ccccc21,0,0.20635463,13578 -52843,COc1cc(C(=O)NCc2ccccc2)ccc1OC(F)F,0,0.22364044,12466 -52847,NNC(=O)COc1ccc(F)cc1,0,0.19150831,14512 -52873,CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1,0,0.15569015,17101 -52882,CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.37907103,6092 -52891,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1,0,0.26709723,10162 -52897,CCc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1,0,0.48429498,3816 -52906,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1,0,0.56255764,2589 -52928,Cc1cccc2sc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)nc12,0,0.35735455,6740 -52931,COc1ccc(C)cc1N(C(=O)c1ccc(F)cc1)c1nc2ccccc2s1,0,0.8345395,264 -52983,CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2)c(O)c1,0,0.90422165,69 -52985,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1,0,0.2814559,9474 -52989,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.05400371,23233 -52995,O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CCCN1C(=O)c1cccs1,0,0.40660658,5352 -53009,O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccccc1,0,0.32268378,7879 -53012,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2)cc1,0,0.29483065,8910 -53022,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(F)cc1,0,0.5009197,3539 -53030,COc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1,0,0.34378955,7150 -53044,N#Cc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.11214978,20363 -53050,O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(Cl)cc1Cl,0,0.12413298,19433 -53051,CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1,0,0.5810509,2350 -53054,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1,0,0.74475443,768 -53077,COc1ccc(/C(=C/c2ccc(OC(F)F)c(OC)c2)C(=O)O)cc1OC,0,0.34153262,7222 -53096,N#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1,0,0.117450714,19966 -53100,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C1CCCCC1,0,0.46008396,4241 -53103,CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C,0,0.18457663,15031 -53104,CN(C)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)c1,0,0.6575281,1468 -53106,COc1ccccc1C(=O)NCC(=O)OCc1ccc(Br)cc1,0,0.14905809,17599 -53113,Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.11416754,20220 -53132,O=C(/C=C/c1ccc(F)cc1)NCCc1ccc2c(c1)OCCO2,0,0.37249175,6281 -53139,CCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC,0,0.51515794,3307 -53143,COc1ccccc1C(=O)Nc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1,0,0.511527,3353 -53154,Nc1[nH]c(N=NC(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.70642185,1064 -53164,CC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.49644196,3607 -53217,CC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.22757293,12233 -53218,COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC,0,0.33989722,7269 -53253,CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)c[nH]c12,0,0.22306673,12502 -53265,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1,0,0.3865165,5874 -53317,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.6273516,1788 -53324,COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1,0,0.7771615,552 -53343,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.052667134,23261 -53359,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1,0,0.49918285,3568 -53367,O=C(OCC(=O)N1CCCc2ccccc21)c1cccnc1Cl,0,0.13851476,18371 -53369,Cc1ccccc1N=C1NN=C(c2ccccc2F)CS1,0,0.45009255,4426 -53377,Cc1ccc(SCCC(=O)N/N=C/c2ccccc2O)cc1,0,0.5237196,3158 -53416,COc1ccc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1OC,1,0.8184866,348 -53421,COC(=O)c1ccc(C)c(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1,0,0.3222245,7900 -53424,CCOc1ccccc1CSc1nc2ccccc2[nH]1,0,0.5305072,3052 -53433,CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1,0,0.1955982,14227 -53435,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1,0,0.2051578,13641 -53440,Cc1ccc(-n2nc(CN3CCOCC3)c(-c3ccccc3)c2N)c(C)c1,0,0.48293144,3835 -53497,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3F)c2C)c(=O)c2ccc(C)nc21,0,0.60298836,2079 -53522,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.49706382,3594 -53556,Cc1ccc(C)c(NCCC#N)c1,0,0.17728648,15527 -53564,NC(=O)c1ccc[n+](Cc2ccccc2)c1,0,0.12483722,19376 -53580,Cc1cccc(C)c1NC(=O)CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C,0,0.18844113,14731 -53583,CC(C)(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.052936863,23256 -53584,COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OC,0,0.13698018,18473 -53588,CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.09016299,21822 -53593,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccco1,1,0.38290796,5989 -53599,Cc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl,0,0.66955817,1371 -53609,COC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.14236432,18114 -53643,C/C=C/C(=O)OCC(=O)Nc1cc(-c2cc(C)c(C)cc2C)nn1-c1ccccc1,0,0.3701284,6349 -53657,Cc1cccc(C)c1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.62783855,1783 -53679,CC(C)N(CC(N)=O)C(=O)Cc1coc2cc3c(cc12)CCC3,0,0.14136371,18183 -53680,Cc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c(C)c1,0,0.12310409,19517 -53683,N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1,0,0.58509725,2306 -53686,O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.4903867,3716 -53693,CC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.17218518,15896 -53707,Cc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1,0,0.21169072,13219 -53718,COc1ccc(C/C(C)=N/NC(=S)Nc2c(C)cccc2C)cc1,0,0.33795667,7338 -53724,CCC(C)(C)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.17741261,15516 -53727,O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl,0,0.5276632,3102 -53731,CCOc1ccc(CN(C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1,0,0.23924999,11601 -53740,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1,0,0.25354722,10785 -53756,O=C(COc1ccccc1)NC1CCCc2ccccc21,0,0.20814714,13448 -53778,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2[nH]1,0,0.6448687,1599 -53787,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1,0,0.61951554,1877 -53824,CCOC(=O)N1CCC(=NNC(=O)COc2ccc(OC)cc2)CC1,0,0.12656525,19245 -53839,Cn1c(N)c(C(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.16259892,16594 -53856,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,0,0.21295583,13131 -53872,Brc1ccccc1/C=N/Nc1ccc2ccccc2n1,1,0.7529809,717 -53883,Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1,0,0.15097788,17452 -53978,CCc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.10358613,20985 -53996,O=C(COC(=O)COc1ccc(Cl)cc1)NCc1cccs1,0,0.09851486,21297 -54024,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F,0,0.14654869,17811 -54025,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccc(F)cc1,0,0.115751445,20085 -54029,Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.27715626,9696 -54040,COC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1,0,0.20672345,13550 -54043,C/C(=N\OCC(=O)NCC(F)(F)F)c1cc2ccccc2o1,0,0.22635582,12309 -54050,Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1,1,0.8515835,197 -54059,COc1ccc(NC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cc1Cl,0,0.6546465,1495 -54077,CCC(C(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1,0,0.19835785,14045 -54083,Cc1ccc2c(COC(=O)CNC(=O)c3ccccc3)cc(=O)oc2c1,0,0.13044895,18950 -54087,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3C(C)C)ccc12,0,0.2530476,10808 -54100,CP(=O)(Nc1ccccc1Br)Oc1ccccc1,0,0.32205185,7904 -54105,CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2ccc(C(=O)OCC(F)(F)F)cc21,0,0.69665045,1148 -54123,COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.61390376,1932 -54129,CC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1,0,0.224776,12396 -54145,O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2,0,0.34237835,7192 -54151,CCOc1ncccc1C(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1,0,0.065237716,22957 -54156,COCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.21820585,12798 -54159,CC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)NC(C)c1ccc(F)cc1,0,0.46402085,4176 -54167,CCOc1ccc(CN(C)C(=S)NCc2ccc(OC)cc2)cc1,0,0.4272876,4890 -54200,COc1ccccc1/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.10348141,20993 -54204,FC(F)(F)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.3165379,8074 -54227,O=C(CSc1ccc(Br)cc1)Nc1ccccc1Oc1ccccc1,0,0.5137971,3326 -54232,CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)n1,0,0.49392727,3641 -54239,O=C(CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1)NCCN1C(=O)CSC1=O,0,0.100755036,21176 -54246,CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.18548043,14956 -54248,CCNC(=O)COC(=O)c1csc2c1CCCC2,0,0.1443362,17965 -54258,CC(Cl)C(=O)Nc1ccccc1C#N,0,0.2022021,13812 -54288,O=C(N/N=C1\CC2CC=CC12)c1ccc(COc2ccccc2)cc1,0,0.32948968,7624 -54320,Nc1oc2ccccc2c(=O)c1C=O,0,0.4868321,3768 -54333,CCNc1nc(-c2cc3ccccc3o2)cs1,0,0.7135902,1006 -54362,CCCCNC(=O)COc1ccccc1[N+](=O)[O-],0,0.119109206,19822 -54368,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1,0,0.3010967,8680 -54393,CC(=O)c1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.21731335,12841 -54396,CCCC(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.39594877,5617 -54406,COc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.16596368,16332 -54430,CN(C)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.19566403,14224 -54445,CCOc1ccccc1C(=O)NCC(=O)OCc1c(C)noc1C,0,0.15658663,17030 -54486,Cc1cc(C)cc(C(=O)OCC(=O)NCC(F)(F)F)c1,0,0.1198147,19759 -54541,COc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.20944828,13359 -54561,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1,0,0.17273374,15857 -54567,CC/C(C)=N/Nc1cccc([N+](=O)[O-])c1,0,0.29429874,8931 -54594,CC(C)Oc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.28067556,9513 -54631,Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1C,0,0.32331702,7848 -54651,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC(C)C)cc1OC,0,0.73531467,832 -54655,Cc1ccccc1Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.2557948,10683 -54663,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,0,0.43367007,4766 -54665,Cc1ccc(CNC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.23661967,11733 -54667,COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,0,0.2540197,10764 -54673,CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.5724322,2472 -54688,CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,0,0.1646304,16442 -54712,CC(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.12032005,19719 -54728,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccc(Cl)cc1Cl,0,0.18217665,15183 -54750,COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2)ccc1OC,0,0.17392525,15768 -54766,CCOc1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1,0,0.23851259,11641 -54769,CC(C)NC(=O)COC(=O)/C=C/c1ccco1,0,0.093596414,21608 -54772,C=C(C)CC1(NC(C)c2ccccc2)CCCCC1,0,0.2497326,10996 -54791,COc1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(OC)c1,0,0.22296655,12507 -54799,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1,0,0.30115935,8673 -54814,Cc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1,0,0.25187775,10879 -54875,Nc1oc2ccc(F)cc2c(=O)c1C=O,0,0.44162306,4614 -54876,N#CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1,0,0.29432625,8930 -54880,CCOc1ncccc1C(=O)NCc1ccc(OC)c(OC)c1,0,0.25823292,10570 -54894,CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1,1,0.8267037,300 -54902,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1,0,0.3261204,7744 -54961,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.29019904,9099 -54972,CCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.078704216,22412 -54974,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2Cl)n(C)c1=O,0,0.07612403,22522 -54990,Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nnc1-c1ccccc1,0,0.08322485,22199 -55021,Cc1ccc(CNC(=O)CCCc2nc3ccccc3s2)cc1,0,0.3595711,6678 -55027,S=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.38194767,6013 -55038,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.08298919,22210 -55054,Cc1cccc(NC(=S)NCc2ccncc2)c1C,0,0.20668022,13551 -55071,O=C(Oc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.5459959,2828 -55078,CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.501787,3524 -55096,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1,0,0.6438135,1614 -55198,Cc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1,0,0.12642711,19258 -55218,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.52442074,3151 -55223,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCc1ccccc1,0,0.14945188,17570 -55230,COCCNc1nnc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)s1,0,0.42148778,5023 -55250,Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Cl)c1,0,0.1977278,14080 -55269,CC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.282364,9424 -55298,Cc1ccc(NC(N)=S)cc1,0,0.20382799,13715 -55308,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1,0,0.19038679,14595 -55314,COc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.6630689,1416 -55322,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(OC)c(OC)c1,0,0.18915276,14676 -55366,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)c1,0,0.64083534,1636 -55388,CC(C)CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.06855457,22849 -55404,Fc1ccc(F)c(C2=NNC(=Nc3ccccc3F)SC2)c1,1,0.5248356,3145 -55424,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl,0,0.43021134,4828 -55426,Cc1ccc(-n2nnnc2SCC(=O)NC2CCCc3ccccc32)cc1,0,0.28587225,9280 -55429,O=C(N/N=C/c1cccnc1)c1ccccc1[N+](=O)[O-],0,0.29934013,8751 -55435,COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-],0,0.38420227,5944 -55463,CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl,0,0.43128586,4805 -55468,Cc1ccc(NNC(=S)Nc2ccc(C(C)C)cc2)c(C)c1,1,0.7382719,808 -55471,CC(C)(C)NC(=O)NC(=O)Cn1ccsc1=N,0,0.20853415,13420 -55475,CCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.55076486,2755 -55498,CCOc1ccc(/C=N/OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.37444228,6224 -55500,O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NC1CCS(=O)(=O)C1,0,0.05105732,23288 -55503,CCc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.23203354,11997 -55508,CCc1cccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,0,0.64169306,1630 -55513,Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1F,0,0.508358,3419 -55527,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2,0,0.15234035,17346 -55535,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C,0,0.5984504,2136 -55547,COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.08580134,22068 -55549,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F,0,0.2583994,10561 -55567,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1,0,0.13726348,18453 -55568,Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1,0,0.053151753,23248 -55575,CCC(CC)NC(=O)COC(=O)c1ccc(OCc2ccc(C(C)=O)cc2OC)c(OC)c1,0,0.12458984,19394 -55590,O=C(CSc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.13927282,18315 -55598,COc1cccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1,0,0.67664856,1310 -55615,CC(C)OCCCN(CC(O)c1ccccc1)CC(O)c1ccccc1,0,0.38202274,6010 -55617,Cc1cccc(/C=N/NC(=O)NC2CCCCC2)c1,0,0.31239718,8228 -55627,Nc1ccccc1C(=O)N=Nc1[nH]c(N)c2ccccc12,0,0.64537233,1593 -55650,COc1ccc(NS(=O)(=O)c2cccc(N3CC(O)=C(c4ccccc4)C3=N)c2)cc1,0,0.6698009,1366 -55677,Cc1ccc(/C=C/C(=O)Nc2nccs2)o1,0,0.54837185,2793 -55682,CCOC(=O)c1sc(/N=C/c2ccc(O)cc2O)cc1C,0,0.73057216,853 -55705,COc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.0918924,21712 -55713,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O,1,0.8117638,376 -55719,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1,0,0.32917148,7635 -55721,C=CCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1,0,0.11525987,20121 -55731,CCN(CC)CCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.20662822,13554 -55732,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)OC(F)(F)O2,0,0.19882025,14017 -55746,Cc1ccc(C)c(NC(=O)C(Sc2nc3ccc(C)cc3[nH]2)c2ccccc2)c1,1,0.7608386,660 -55770,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1Cl,0,0.4811553,3866 -55780,CCNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.27142486,9976 -55781,COc1cc(/C=N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,0,0.84012973,239 -55795,Cc1cccc(C)c1NC(=S)/C(=C(\[O-])c1cccs1)[n+]1ccccc1,0,0.2258205,12343 -55802,S=C(Nc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.40606186,5363 -55811,COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(OC)c1OC,0,0.6397103,1655 -55817,Cc1ccc(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1,0,0.35400066,6845 -55837,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ccccc2)cc1,0,0.1805952,15299 -55860,COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.07782662,22450 -55867,CC(C)N(C(=O)NC(=O)Nc1ccccn1)S(C)(=O)=O,0,0.19911006,13992 -55875,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCC2CCCO2)cc1,0,0.7273889,886 -55887,Oc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1,0,0.6688645,1376 -55894,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1,0,0.03439745,23412 -55927,O=C(Nc1cccc(O)c1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.74109924,790 -55930,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccccc2)s1,0,0.09932786,21256 -55970,Cc1c(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15752651,16962 -55972,Cc1cc2occ(CC(=O)NC3CCCc4ccccc43)c2cc1C,0,0.5975588,2147 -55990,COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.56593317,2550 -56004,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1,0,0.5500862,2769 -56005,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1,0,0.12842762,19110 -56020,COc1cc(CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.06429272,22983 -56036,COc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.1833352,15099 -56056,COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1,0,0.14510715,17919 -56061,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.1730809,15833 -56066,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc(C#N)c2)c1,0,0.07184535,22731 -56089,Cc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.49696583,3597 -56099,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.06920964,22826 -56134,CCC(C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.14280996,18075 -56143,Cc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1S(=O)(=O)N(C)C,0,0.37289432,6271 -56159,Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1,0,0.4562469,4304 -56166,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1O,0,0.15308046,17284 -56180,CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.49217972,3673 -56199,Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.14964153,17558 -56203,CC1CN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC(C)O1,0,0.22830503,12200 -56205,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Br)cc2Cl)c1,0,0.23398152,11886 -56215,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.044973765,23357 -56220,O=C(/C=C/c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.32710266,7707 -56221,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1O,0,0.10000766,21211 -56249,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cccs1,0,0.45604774,4310 -56257,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.29292384,8985 -56280,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.11564206,20099 -56301,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC2CCCC2)cc1,0,0.05362168,23241 -56305,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.1261905,19275 -56313,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1,0,0.3536158,6852 -56320,COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.6349831,1706 -56328,COc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.19601879,14191 -56336,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.08079132,22310 -56338,CCOC(=O)c1sc2ncc(C(=O)c3cc(F)ccc3O)cc2c1C,0,0.8253083,308 -56343,O=C(O)c1cccc(N/N=C/c2cccs2)c1,0,0.25775018,10594 -56365,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,1,0.6060734,2027 -56384,Cc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)N(C)C,0,0.23213725,11988 -56385,Cc1cc(C)cc(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.3250311,7797 -56405,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1,1,0.7645219,632 -56410,CC1C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(C)(C)C1,1,0.25089982,10938 -56413,COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.37248522,6282 -56436,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1,0,0.20582256,13603 -56442,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S,0,0.19248122,14436 -56488,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.15526034,17131 -56536,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC1CCCc2ccccc21,0,0.11317042,20286 -56546,CCOc1ccc2c(c1)OC(c1ccc(OC)cc1)(C(F)(F)F)NC2=O,1,0.75157887,727 -56551,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.20905004,13385 -56581,Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1ccc[nH]1)C(C)C,0,0.08853,21927 -56594,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl,0,0.12917565,19048 -56605,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OC)c(O)c2)c1,0,0.5246649,3148 -56611,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)n2C,0,0.1995053,13968 -56637,CSCCC(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C,0,0.066699244,22913 -56678,Cc1ccc(NC(=O)CN(C)C(=O)CCOc2ccccc2C)cc1,0,0.13547179,18591 -56698,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C,0,0.28281638,9409 -56710,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.09582895,21462 -56711,O=c1c2ccccc2nnn1CSc1ccccc1,0,0.16535677,16384 -56724,CCCN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,1,0.23493911,11823 -56729,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1,0,0.11112856,20448 -56731,Oc1ccc(Br)cc1/C=N/N1CCCCC1,0,0.22854581,12190 -56736,NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.3454529,7107 -56771,O=C(COC(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.3895316,5793 -56803,CCOC(=O)/C(=C\c1cccc(O)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1,1,0.78713983,502 -56833,CCN(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(C)C,1,0.6667254,1390 -56836,CN(C(=S)Nc1cccnc1)c1ccc(O)cc1,0,0.24131094,11481 -56842,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.33223796,7525 -56874,CCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5257997,3132 -56916,Cc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)cc1,1,0.60612935,2026 -56917,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,0,0.52366894,3160 -56931,COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1,0,0.42323485,4983 -56932,Cc1ccc(C(OCCCNC(C)C)c2ccccc2)cc1,0,0.36267045,6589 -56946,S=C(NCc1ccco1)N/N=C/c1ccccc1Cl,0,0.18719904,14832 -56953,COc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.3444707,7133 -56966,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1,0,0.30597687,8490 -56969,COC(=O)NNC(=O)c1ccc(C)c(Br)c1,0,0.10754393,20706 -56985,CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.5301568,3060 -56990,Cn1ncc(Br)c1C(=O)Nc1ccc(Br)cn1,0,0.26832613,10109 -57000,COCCC(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.13981605,18276 -57010,COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)cc3)[nH]2)cc1,0,0.6783861,1294 -57011,COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCC2)cc1,0,0.6562224,1478 -57012,Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1,0,0.6241719,1831 -57016,Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1,0,0.6359379,1695 -57017,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.6296762,1763 -57025,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.47712556,3931 -57055,O=C(N/N=C/c1cccc(Br)c1)c1ccc(Cn2cc(Br)cn2)o1,0,0.6373634,1677 -57072,CCOc1ccc(N2C(=O)C3C(c4ccccc4F)NN(C(=O)c4ccc(C)cc4)C3C2=O)cc1,0,0.5089377,3411 -57083,Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)n1,0,0.48273236,3838 -57087,COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC,0,0.41083723,5259 -57096,COc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1,0,0.23249713,11972 -57105,CCC/C(=N\NC(=O)c1cccc(C)c1)c1ccccc1,0,0.36330134,6565 -57121,Cc1occc1C(=O)NNC(=O)COc1ccc(Br)cc1Br,0,0.28906074,9146 -57131,CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,0,0.32945806,7627 -57135,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2)c1=O,0,0.61257,1950 -57137,CCOc1ccccc1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1,0,0.47256303,4008 -57158,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccccc12,0,0.70455617,1076 -57167,Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1,0,0.6139758,1931 -57188,CCc1cc(-c2n[nH]c(=S)n2CC)cs1,0,0.21683577,12867 -57209,CCCOC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.22671188,12287 -57214,O=C(O)CC/C(=N\NC(=O)c1ccccc1Br)c1ccccc1,0,0.24376152,11338 -57322,COc1cc(OC)c2c(c1)C(=O)OC2,0,0.35495457,6809 -57323,CCC(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09635981,21432 -57326,CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1,1,0.51081884,3371 -57332,CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1,0,0.659342,1448 -57333,Cc1cc(=O)oc2ccc(OC(C)C(=O)O)cc12,0,0.26624218,10197 -57357,COC(=O)c1ccc(-c2ccc(F)cc2)nc1C,0,0.3911683,5749 -57372,O=C(O)CCC(=O)NNC(=O)CCC1CCCCC1,0,0.100819446,21171 -57380,COc1ccccc1N(CC(=O)N/N=C/c1ccc(SC)cc1)S(C)(=O)=O,0,0.28073192,9510 -57387,CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1,0,0.49834123,3576 -57405,COC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1,0,0.26045024,10470 -57429,CC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1,0,0.48582298,3788 -57461,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.13963991,18292 -57470,COc1ccc(OCc2cn3c(C)cc(C)nc3n2)cc1,0,0.26236534,10377 -57498,CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1,0,0.21091524,13266 -57515,CCc1cc(C(N)=O)c(NC(=O)c2ccc(OC)cc2)s1,0,0.38932845,5801 -57516,CCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1,0,0.22441974,12416 -57547,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OCC)c1,0,0.53375536,3008 -57557,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.29261652,9001 -57562,CN(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1,0,0.5075221,3431 -57565,CCOc1ccc(-n2nc3c(Cl)nnc(C)c3c2C)cc1,0,0.46018896,4239 -57606,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC,0,0.0595812,23112 -57629,C=CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S,0,0.16780356,16200 -57632,CC(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,0,0.42041856,5043 -57685,Cn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,0,0.2185036,12784 -57686,CSc1nc2ccccn2c(=O)c1C#N,0,0.28875026,9164 -57703,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1,0,0.5857962,2297 -57705,CC/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccc(C)s1,0,0.7079677,1050 -57708,Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2,1,0.73742723,819 -57715,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7085249,1044 -57736,Cc1cccc(C(=O)N/N=C/C(C)Cc2ccc3c(c2)OCO3)c1,0,0.45999435,4243 -57738,Cc1ccc(NC(=O)c2sc(Cl)nc2C)c(C)c1,0,0.4877657,3753 -57746,Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1,0,0.27956215,9573 -57760,CC(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cccnc1,0,0.48644722,3775 -57774,CNC1=C(N(C(C)=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O,1,0.82587093,306 -57781,CCOC(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)nn1C,0,0.2373517,11698 -57787,Cc1cccc(C)c1C(OCCN(C)C)C1CCCCC1,0,0.24456635,11300 -57821,O=C(c1ccccc1[N+](=O)[O-])N1CCCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.17565286,15628 -57833,CC(C)NCC(O)c1ccc(C2CCCC2)cc1,0,0.23277703,11952 -57842,COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1,0,0.36071005,6636 -57868,CCOC(=O)/C(=C/c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O,1,0.6450887,1596 -57883,O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.6796626,1284 -57902,COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.66123426,1429 -57907,Cc1ccc(S(=O)(=O)/N=C/N(C)C)cc1,0,0.34808236,7013 -57921,CCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O,1,0.20458934,13674 -57950,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.57586247,2427 -57977,O=C(Nc1ccc(F)cc1F)c1cc2ncc(CCCl)cn2n1,0,0.3423539,7194 -57986,COc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1,0,0.50756353,3430 -57991,COc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.39314362,5697 -57999,COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)cc1C,0,0.44750968,4482 -58058,CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,0,0.6596857,1444 -58140,Cc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)n1,0,0.61696494,1901 -58155,Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1,0,0.5605063,2613 -58171,Cn1cccc1/C=C(/C#N)C(N)=S,0,0.38280588,5994 -58175,C=CCNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1,0,0.34616494,7080 -58201,CCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1,0,0.29848328,8788 -58203,Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F,0,0.34189123,7207 -58209,Cc1cc(C)cc(N=Cc2ccc([N+](=O)[O-])s2)c1,1,0.7300901,858 -58211,Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-],0,0.34831554,7006 -58215,CCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.4472077,4490 -58217,Cc1cc(N/C=C\c2nnnn2-c2ccc(F)cc2)no1,0,0.6078579,2010 -58223,O=C(O)c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1,0,0.346507,7066 -58227,CN(C)Cc1ccccc1Cc1ccccc1,0,0.30103293,8683 -58277,Cc1ccnc(NC(=O)C2COc3ccccc3O2)c1,0,0.27677417,9717 -58280,CCC(C)NC(=O)Nc1ccccc1F,0,0.06474805,22974 -58298,CCOC(=O)c1nc2ccccc2nc1C,0,0.26039192,10472 -58342,Cn1c(C(C)(O)C(O)c2ccccc2)nc2ccccc21,0,0.42407402,4957 -58355,COC1OC(COC(=O)CNC(=O)OC(C)(C)C)C(O)C(O)C1O,0,0.08531663,22092 -58368,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,0,0.6003473,2107 -58381,Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1,0,0.3214302,7926 -58425,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,0,0.5553633,2680 -58427,CCN(CC)CCOC(c1ccccc1)c1ccc(C)cc1,0,0.42394593,4961 -58433,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(Cl)cc2)C1,0,0.2976714,8814 -58435,C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)s1,0,0.30245993,8617 -58471,COC(=O)c1cnc2c(c1C(=O)OC)c(=O)n(C)c(=O)n2C,0,0.21964857,12713 -58472,Cc1cccc(OCCOCCN2CCNCC2)c1C,0,0.22782075,12219 -58500,CCOC(=O)C(=Nc1ccccc1)NO,0,0.1969994,14124 -58526,CCN(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.2908708,9065 -58603,Cc1nn(C)cc1NC(=O)c1ccc(Br)o1,0,0.16888462,16121 -58633,Nc1cnc(-c2ccccc2)nc1Cl,0,0.35718566,6746 -58634,Cc1cc2ccccc2nc1Br,0,0.37401304,6241 -58647,N=C1C(=O)OCC1c1ccccc1NC(=O)c1ccccc1,0,0.30254677,8614 -58709,CCOC(=O)/C=C/c1cnn(-c2ccccc2)c1,0,0.20131873,13860 -58721,COc1cccc(C2(O)CCSCC2CN(C)C)c1,0,0.22747971,12238 -58758,Cc1cc(C)n2cc(COc3ccccc3)nc2n1,0,0.25058746,10951 -58786,COc1ccc(CN(C)Cc2ccccc2)c(OC)c1OC,0,0.34239963,7190 -58794,C/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O,0,0.53686845,2968 -58795,Cc1ccccc1C=Nc1ccccc1C(N)=O,1,0.5170735,3279 -58803,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.50707066,3442 -58808,CCN=C(NC#N)SCc1c(F)cccc1Cl,0,0.29456326,8920 -58813,CCOC(=O)c1cc(C)nn1-c1nc(Cl)cc(OC)n1,0,0.50960684,3392 -58816,CCc1cc2c(=O)n(CC(C)C)cnc2s1,0,0.24310693,11375 -58828,COC(=O)C1=NN[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccccc1,0,0.10193321,21092 -58832,C/C(=N\NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O)c1cccs1,0,0.16288371,16570 -58834,CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,0,0.35847703,6715 -58856,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,0,0.301522,8652 -58913,NC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(CCCC2=O)O1,0,0.3325569,7514 -58923,Cc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1,0,0.3609046,6635 -58934,CCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O,0,0.37110707,6319 -58947,C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O,0,0.34869415,6990 -58988,NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(O)(C3)C1)C2,0,0.12917656,19047 -58992,N=C(N)SCc1ccccn1,0,0.16118358,16707 -58996,Cc1csc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])n1,0,0.43234694,4793 -59018,CCCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(=O)OC)c1C,0,0.3814493,6027 -59043,O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.35603467,6779 -59058,O=C(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1OC(F)F,0,0.40140724,5487 -59059,CCNC(=S)NNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,0,0.57697576,2410 -59064,C=CCn1c(-c2sccc2C)n[nH]c1=S,0,0.1972929,14101 -59074,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C,0,0.24957603,11003 -59123,CCn1cc([N+](=O)[O-])c(C(=O)N2CCOCC2)n1,0,0.08133632,22295 -59141,COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC,0,0.29056722,9079 -59183,COc1ccc(Oc2c(O)c3ccccc3n(C)c2=O)cc1,0,0.5504841,2759 -59194,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.2438987,11329 -59197,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1,0,0.15212667,17363 -59198,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.2692487,10070 -59200,Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C,0,0.45034558,4422 -59215,CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1,0,0.57720524,2406 -59225,CCOc1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1,0,0.64061004,1640 -59227,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C,0,0.27914312,9596 -59233,CCCCNC(=O)NNC(=O)COc1cccc(C)c1C,0,0.12179324,19626 -59247,Cc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.17785604,15482 -59299,CCC/C(C)=N/NC(=O)c1ccccc1O,0,0.28191844,9446 -59300,COc1ccc(F)cc1S(=O)(=O)NCc1ccccc1,0,0.30857927,8388 -59312,O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,0,0.27893984,9610 -59336,CSc1cnc2c(=O)[nH]c(=O)n(C)c2n1,0,0.22645351,12304 -59347,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2)cc1,0,0.18491365,15005 -59355,CCNS(=O)(=O)c1ccc2c(c1)NCC2,0,0.17643942,15576 -59368,CC(C)(C)c1nc[nH]c(=O)c1Br,0,0.30598047,8488 -59402,CCNS(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.21919005,12746 -59405,CC(NS(=O)(=O)c1cccc(S(=O)(=O)c2ccccc2)c1)C(=O)O,0,0.13408895,18691 -59408,Cc1ccc(OCCCNC2CCCC2)cc1,0,0.25594383,10676 -59413,C=CCn1c(=NC(=O)CC)n(C)c2ccccc21,0,0.24169458,11459 -59436,CC1Nc2nc(N(C)C)[nH]c(=O)c2NC1C,0,0.19798133,14068 -59452,COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C,0,0.2665595,10181 -59455,Cc1ccccc1C(=O)N/N=C/c1ccsc1C,0,0.41481805,5166 -59456,CCSc1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.38447312,5937 -59473,Nc1ccc(C(=O)c2cccs2)cc1,0,0.2741234,9846 -59479,Cc1[nH]ncc1N=Cc1ccc([N+](=O)[O-])cc1,0,0.47296098,4004 -59489,CCCCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.19064061,14575 -59493,CCC(=O)Oc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C,0,0.39047387,5764 -59495,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.22339869,12481 -59520,CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O,0,0.1621395,16631 -59534,O=C(Nc1cccnc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.65386635,1500 -59546,CCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21,0,0.24194771,11445 -59560,CCOC(=O)CNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1,0,0.1490198,17603 -59592,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C(=O)O)C(C)C,0,0.28920454,9138 -59599,CCn1ncc(CNC(=O)C2(C)CC2(Br)Br)c1C,0,0.23425794,11866 -59615,COc1cc(NC(C)=O)c2ncccc2c1[N+](=O)[O-],0,0.40146562,5484 -59622,CCc1ccccc1N/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F,0,0.28904554,9147 -59624,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.15923336,16834 -59640,Cc1cc([N+](=O)[O-])cnc1Sc1nccn1C,0,0.23277006,11953 -59690,O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1,0,0.07788577,22447 -59699,Cc1ccsc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.340581,7251 -59726,CCCCCC(=O)N/N=C(\C)c1ccc(N2CCCCC2)cc1,0,0.2944076,8925 -59743,COc1cccc(N(CC(=O)N/N=C(\C)c2cccs2)S(C)(=O)=O)c1,0,0.19904722,13995 -59744,CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1,0,0.35995647,6663 -59753,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)SC1=Nc1ccc(OCC)cc1,0,0.8367282,256 -59755,CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,1,0.25021264,10970 -59773,CCCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.21710376,12853 -59811,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.10237399,21067 -59832,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cncc(Br)c1,0,0.28772613,9201 -59834,Cc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.25185394,10881 -59874,Cc1cc(OCCn2cnc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.34025502,7263 -59877,Cc1cc(Br)c2c(c1)C(O)(N1CCCCC1C)C(=O)N2,0,0.3388427,7307 -59889,Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1,0,0.30026352,8711 -59909,N/C(=N\OC(=O)Cc1cccs1)c1cccc([N+](=O)[O-])c1,0,0.19119932,14541 -59920,Cc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,0,0.2915284,9045 -59928,CN(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.36211285,6602 -59972,Cc1ccc(OCCCCN2CCCCC2)c(Br)c1,0,0.2931251,8977 -59981,Cc1cc(OCCCn2ccnc2)ccc1C(C)C,0,0.34034836,7262 -60010,COc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1OC,0,0.18652464,14885 -60013,COCCNCCCCOc1ccc(C)cc1[N+](=O)[O-],0,0.24712661,11151 -60015,Cc1ccc2nc(NCc3ccccc3)c(C=O)c(=O)n2c1,0,0.5217279,3203 -60016,Cc1ccc(OCCOCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.320634,7948 -60026,C=CCc1cc(OC)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC,0,0.10179094,21104 -60049,CCOc1cccc(OCCn2cnc3ccccc3c2=O)c1,0,0.38856786,5822 -60050,Brc1cccc(OCCN2CCCCC2)c1,0,0.28579408,9286 -60055,C=CCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1,0,0.46762705,4115 -60069,Cc1c(Cl)cccc1NC(=S)N1CCOCC1,0,0.10146987,21130 -60076,Cc1ccc(NC(=S)NN2CCN(C)CC2)c(C)c1,0,0.20435782,13689 -60086,COc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1,0,0.65087485,1531 -60091,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(F)cc2)CC1,0,0.16611296,16323 -60109,COc1ccc(NC(=S)N2CCOCC2)c(OC)c1,0,0.09595714,21457 -60125,COc1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.70075804,1115 -60134,COC(C(=O)NC(C(C)C)C(C)C)c1ccccc1,0,0.17630546,15584 -60171,S=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,0,0.3891245,5807 -60210,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.4768964,3936 -60217,COc1cccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.3141288,8160 -60252,Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1F,0,0.25672722,10644 -60285,Fc1ccc(NC(=S)NCc2ccccc2Cl)cc1,0,0.40381208,5420 -60296,O=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12,1,0.6210227,1867 -60299,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.27964157,9569 -60308,CCCCC1(CC(=O)OCC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.25403088,10763 -60310,COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.18052927,15310 -60319,Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.47892636,3901 -60343,CC(C)(C)C(=O)NC(=S)N1CCCC1,0,0.12985647,18991 -60355,Cc1ccccc1OCCNC(=O)/C=C/c1ccccc1,0,0.2561162,10667 -60358,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1,0,0.23692045,11716 -60359,COC(=O)COc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.2139002,13061 -60374,CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.552379,2724 -60380,S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1,0,0.26645014,10188 -60397,CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1,0,0.21035664,13309 -60416,COc1ccccc1NC(=S)N1CCCC1,0,0.14962846,17562 -60425,CCOCCCNC(=S)Nc1cc(C)cc(C)c1,0,0.27594098,9757 -60430,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.16524777,16394 -60449,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.19500284,14266 -60451,CC(O)c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1,0,0.45175144,4396 -60460,CSc1nc2c(cc1C#N)CCCCC2,0,0.39141935,5743 -60463,CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.27560076,9773 -60480,Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.37070474,6329 -60484,Cc1cc(C)cc(NC(=S)NCc2cccnc2)c1,0,0.30722868,8432 -60499,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,0,0.1821987,15181 -60514,S=C(NCCN1CCOCC1)Nc1ccc(Br)cc1,0,0.21834613,12790 -60547,N#C/C(=C\c1ccc(OCC(N)=O)cc1)c1ccccc1,0,0.38400796,5952 -60569,Cc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1,0,0.37595645,6191 -60577,Cc1cc(C)cc(NC(=S)NCc2ccc(F)cc2)c1,0,0.45907438,4258 -60603,CCCOc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1,0,0.57311255,2464 -60628,Cc1ccc(NC(=O)C(=O)Nc2ccccn2)cc1,0,0.18771361,14792 -60634,O=C(/C=C/c1ccccc1)NC1CCS(=O)(=O)C1,0,0.36131585,6621 -60642,Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.19115873,14546 -60657,COc1ccc(/C=C/C(=O)NCc2ccccn2)cc1,0,0.0981541,21319 -60688,Cc1cc(C)cc(NC(=S)NCCCO)c1,0,0.24857096,11064 -60693,COc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.61156,1959 -60701,Cc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-],0,0.20957063,13353 -60702,CCCCNC(=O)Cc1ccc(C)cc1,0,0.15220788,17356 -60727,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.19577861,14217 -60733,COC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.1498466,17540 -60734,CN(C)CCOc1ccc2ccccc2c1,0,0.3845724,5931 -60752,S=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1Cl,0,0.3474685,7031 -60758,COc1ccccc1NC(=S)NC1CCCCC1,0,0.2026461,13779 -60763,CC(C)c1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.2511149,10926 -60801,CCC(C)NCCCCOc1cc(C)cc(C(C)C)c1,0,0.25918865,10528 -60817,Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.259122,10531 -60823,CCOc1cc(C(=O)NCCCn2ccnc2)cc(OCC)c1OCC,0,0.2448311,11278 -60826,CN(C)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.11908184,19827 -60831,O=C(CSCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.24255233,11417 -60834,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.48124906,3865 -60851,COC(=O)c1ccc(OCCOCCOc2cccc3ccc(C)nc23)cc1,0,0.6792261,1288 -60900,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.15244322,17341 -60909,COCCNC(=O)Cc1ccc(F)cc1,0,0.124700785,19388 -60915,CCN(CC)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.21203972,13201 -60922,CCC(C)NC(=O)CCSCCC(=O)NC(C)CC,0,0.106796205,20747 -60923,CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1,0,0.23921904,11604 -60931,CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.24150504,11468 -60936,CC(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.25198755,10869 -60946,C#CC(CC)(CC)NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.18293682,15119 -60960,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.14261946,18090 -60994,CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.1295324,19017 -61002,CNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.12578586,19306 -61008,COc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1,0,0.37673634,6165 -61010,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC,0,0.10779493,20690 -61021,Cc1cc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1C,0,0.42267844,4996 -61028,O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1,0,0.33245254,7517 -61038,COC(=O)c1ccc(OCC(=O)c2ccc(C)c(C)c2)cc1,0,0.31889743,8000 -61049,CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.14581725,17869 -61067,C=CCN(CC=C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.49422222,3636 -61072,CCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1,1,0.21855311,12777 -61092,CCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.5454456,2838 -61094,CC(=O)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1,0,0.5432825,2862 -61095,CSc1nnnn1-c1ccc(C)c(Cl)c1,0,0.25264636,10832 -61136,Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)c(C)c1,0,0.30944845,8354 -61151,COC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.167706,16213 -61152,COCCCNC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.11891108,19848 -61203,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1,0,0.22114159,12613 -61216,NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1,1,0.6088557,1991 -61227,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.19420005,14320 -61248,COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1OC,0,0.09376555,21600 -61261,CCOC(=O)C1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1,0,0.3888906,5810 -61265,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1,0,0.5411416,2894 -61266,Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C,1,0.8983475,76 -61272,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C)n2)cc1,0,0.26494277,10252 -61283,N/C(=N\OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.1192172,19813 -61299,CCOc1cc(/C=N/O)ccc1OCc1ccc(C)cc1,0,0.6589045,1454 -61308,COc1ccc(C/C(N)=N/OC(=O)COc2ccccc2C)cc1,0,0.19976051,13948 -61329,CCCCOCCCNC(=O)c1cccc(OC)c1,0,0.20288923,13762 -61343,CN1CCN(c2cc(N3CCNCC3)ccc2[N+](=O)[O-])CC1,0,0.190749,14569 -61354,COC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1,0,0.24148418,11471 -61361,CCCCN(CC)C(=O)c1ccccc1Oc1ccccc1,0,0.24457073,11299 -61378,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1,0,0.18965757,14645 -61393,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1CCCCCC(=O)O,0,0.19388685,14342 -61404,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1c(F)c(F)c(F)c(F)c1F,0,0.5030652,3503 -61410,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.3896041,5789 -61411,C[C@@]1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]1CCO,0,0.35634282,6770 -61450,N[C@@H](CO)c1nnc([C@H](CCC(=O)O)NC(=O)C2CCNCC2)o1,0,0.10424297,20945 -61474,c1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.19903676,13996 -61477,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.07985219,22349 -61486,C[C@H]1CCC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.13065368,18936 -61489,O=C(O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27812472,9642 -61502,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(c1ccccc1)c1ccccc1,0,0.2815334,9467 -61503,CC(C)(C)OC(=O)NC(=NCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1)NC(=O)OC(C)(C)C,0,0.08605465,22054 -61509,COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.18252818,15158 -61511,COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27760914,9669 -61522,CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1,0,0.21989986,12692 -61524,N[C@@H](Cc1ccc(O)cc1)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,0,0.120961204,19686 -61534,COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.8693565,139 -61535,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc(CNC(=O)OC(C)(C)C)o1,0,0.06355462,23004 -61542,COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.34148186,7223 -61552,O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)O)OCc1ccccc1,0,0.21260458,13155 -61560,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.3375864,7350 -61563,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1,0,0.37383023,6247 -61593,Clc1ncccc1-c1nnn(-c2ccccc2Br)n1,0,0.37500593,6210 -61608,COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27760914,9670 -61628,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCCCC(=O)O,0,0.17104003,15960 -61632,Cc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1,0,0.35904574,6697 -61643,CCC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1,0,0.052791934,23258 -61648,C[C@@H](C(=O)O)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.16885942,16124 -61660,CC(C)C[C@H](N)c1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1,0,0.112068206,20372 -61688,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1,0,0.13617836,18536 -61694,CC[C@H](C)C(C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1,0,0.09518767,21509 -61696,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.1490582,17597 -61707,C[C@H]1CC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20480257,13657 -61711,CCCCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.05385381,23234 -61728,CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.104234986,20946 -61729,Nc1nc(NC(=O)CCC(=O)O)nn1-c1ccccc1,0,0.08012888,22340 -61738,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(-n2cnnn2)cc1,0,0.28277734,9411 -61740,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.18318887,15106 -61755,COc1ccc(-c2ccc(CCC(=O)O)n2NC(N)=O)cc1,0,0.12039497,19715 -61762,COC(=O)C(C)SC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,1,0.4379867,4682 -61784,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccc(Cl)cc2)cc1,0,0.21918668,12747 -61794,Cc1cc(C)nc(NC(=O)c2cccs2)n1,0,0.1999176,13939 -61805,CSc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1,0,0.68469197,1244 -61843,CC(=O)Nc1ccc(-c2nn[nH]n2)cc1,0,0.087444246,21983 -61884,CCOC(=O)N1CCN(C(=O)Cn2ccc3c(OC)cccc3c2=O)CC1,0,0.09262559,21673 -61907,CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.23847948,11642 -61949,CCC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.20784204,13473 -61966,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1C,0,0.079099596,22392 -61989,Cc1ccc(N/C=C/c2onc(C)c2[N+](=O)[O-])cc1,0,0.80131227,425 -61995,CCCCCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.2708652,10004 -62011,Cc1nnc(Nc2c3ccccc3nc3ccccc23)s1,0,0.6545166,1496 -62048,Cc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)no1,0,0.17055988,15989 -62073,COCCSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1,0,0.29406536,8939 -62083,NC1=NC(=O)S/C1=C\c1ccc(F)cc1,0,0.5700432,2500 -62090,CC(C)Sc1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12,1,0.7924193,475 -62106,COc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)c([N+](=O)[O-])c1,0,0.43833455,4677 -62135,CN(C)c1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-],0,0.34425163,7138 -62141,CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.34160852,7219 -62144,O=C(O)CNC(=O)CC1S/C(=N/N=C/c2ccccc2O)NC1=O,0,0.23884296,11624 -62177,CCc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.31354097,8186 -62187,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccs1,0,0.4467828,4502 -62190,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1,0,0.21450071,13012 -62214,CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1,0,0.6975555,1137 -62215,Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.1583484,16898 -62247,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.17249641,15878 -62275,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.23046626,12080 -62278,O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20659804,13558 -62307,Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12,0,0.8558563,187 -62313,Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.7158856,986 -62333,CC(=O)NNC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.38969398,5787 -62344,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1,0,0.59948987,2118 -62351,CN(CCO)CCC(=O)NC1(C)CS(=O)(=O)CC1S(=O)(=O)[O-],0,0.11464155,20181 -62354,O=C(CSc1ccccn1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.39477846,5651 -62357,CCc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1,1,0.9090122,61 -62361,N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.24349757,11351 -62362,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.55705327,2654 -62394,N#CCc1c(C#N)c(N)nc(Nc2ccccc2)c1C#N,0,0.69056493,1187 -62397,Cc1cccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.14686148,17797 -62426,COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1,0,0.5426371,2877 -62427,CC(C)c1ccccc1NC(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21,1,0.9094287,59 -62438,O=C(CSc1ccccc1)NC(=O)NCc1ccccc1,0,0.284127,9351 -62443,O=c1/c(=C\c2ccc(O)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12,0,0.91673523,45 -62454,O=C(Nc1ccccc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.22782125,12218 -62483,CC(C)CCN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO,0,0.17770219,15489 -62512,COc1ccc(/C=C2/SC(=O)NC2=O)cc1,0,0.5930866,2194 -62521,CC1(C)C2CCC1(C)C(NC(=O)/C=C/c1ccccc1)C2,0,0.5192548,3235 -62525,Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.50699973,3445 -62526,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.22716989,12258 -62530,O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12349697,19490 -62543,CCOC(=O)c1cnc(-c2ccccc2O)nc1Cl,0,0.48571917,3790 -62551,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.14417696,17985 -62556,COCCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.31227463,8233 -62561,O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1=O,0,0.18301848,15113 -62589,COc1ccc(CN2CCN(C3CCOCC3)CC2CCO)c(C)c1C,0,0.2249786,12388 -62602,O=C(O)CCCC(=O)Nc1nncs1,0,0.08592746,22061 -62603,COc1ccc(Br)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.122793734,19543 -62607,Cc1ccc[n+](CC(=O)N2CCCc3ccccc32)c1,0,0.2224234,12533 -62627,CN(CCO)C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.22208303,12549 -62722,CC(=O)Nc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.22202995,12556 -62745,Cc1cccc(-c2ncc(CN3CCN(CCC(C)C)C(CCO)C3)cn2)c1,0,0.3398223,7273 -62749,NC(=O)c1nnn(-c2ccccc2)c1N,0,0.14346223,18033 -62763,CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1,1,0.52599096,3126 -62770,S=C(NCc1ccccc1)Nc1ccc(Cl)cc1,0,0.43600985,4725 -62774,CCN1C(=O)CC(N2CCN(c3cccc(OC)c3)CC2)C1=O,0,0.16426103,16466 -62782,S=C1NC2(CCCCC2)NN1c1ccccc1,0,0.30412883,8562 -62784,O=C(O)c1cc(=O)[nH]c2c(Cl)cccc12,0,0.14770158,17728 -62788,Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=O)c1C,0,0.32689792,7715 -62791,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)o1,0,0.30575755,8500 -62797,COCCNC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.39979342,5531 -62798,COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1,0,0.57478535,2440 -62807,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC,0,0.10237221,21068 -62821,O=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2,0,0.23207185,11994 -62842,CC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.20408979,13702 -62856,Cc1cc(C)n(C2CC(=O)N(c3cccc(Cl)c3)C2=O)n1,0,0.2662774,10194 -62871,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(OC)c3)ccc21,0,0.2265183,12299 -62872,COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.5340004,3006 -62875,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1ccco1,0,0.32126933,7931 -62881,COc1ccc(-c2cn3ccc(C)cc3n2)cc1,0,0.5585893,2635 -62894,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.118876,19853 -62900,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)O,0,0.2677346,10136 -62904,O=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1,0,0.10955578,20565 -62913,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O,0,0.43659332,4714 -62928,CCOC(=O)CNC(=O)c1cc(OC)cc(OC)c1,0,0.14097111,18202 -62943,O=C(Nc1ncn[nH]1)c1ccccc1O,0,0.20595863,13596 -62976,Cc1ccc(CNC(=O)CCc2ccccc2)cc1,0,0.2875128,9210 -62985,O=C(NCc1ccccc1)c1ccc(Cl)cc1,0,0.24211682,11436 -62987,CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)c2c(F)cccc2F)CC1,0,0.12990737,18985 -63006,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.12167554,19632 -63011,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C,0,0.5405409,2909 -63021,COc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.21826467,12794 -63022,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1,0,0.28923574,9137 -63023,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1,0,0.08324046,22197 -63030,Cn1nnnc1NCc1ccc(Cl)cc1,0,0.16900857,16115 -63043,Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1,0,0.6623056,1419 -63079,CC(C)c1nnc(NC(=O)C2CCCO2)s1,0,0.24597883,11220 -63082,O=C(O)c1c2c(nc3ccc(Cl)cc13)CCC2,0,0.33063397,7583 -63096,Cc1cc(=O)cc(C)n1-c1ccc(Cl)cc1,0,0.4657629,4145 -63112,COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.52967834,3070 -63119,COc1ccc2c(c1)CCC1C2=NN(/C(C)=C\C(C)=O)C1c1ccc(F)cc1,0,0.5996321,2117 -63132,Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.23742346,11690 -63137,O=C(NCCSc1ccccn1)c1ccc(Cl)cc1,0,0.21480316,12990 -63176,CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O,0,0.27697012,9704 -63193,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.16556464,16365 -63202,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1,0,0.7106204,1028 -63203,CC1CCN(C(=S)NC(=O)c2cccs2)CC1,0,0.13792196,18409 -63224,CCCC1NC(=S)NC(C)=C1C(C)=O,0,0.15819512,16912 -63238,Cc1ccc2oc(=O)n(CC(=O)OCCC(C)C)c2c1,0,0.16236052,16614 -63250,COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)o2)cc1OC,0,0.4370876,4702 -63256,CC(C)NC(=O)C12CC3CC(C1)CC(C(=O)NC(C)C)(C3)C2,0,0.22923397,12153 -63257,COc1ccc(CONc2ncnc3nonc23)cc1[N+](=O)[O-],0,0.4989475,3572 -63259,CS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)CC1,0,0.10383594,20969 -63260,CCOc1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.1155447,20108 -63278,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCc2ccccc21,0,0.13003835,18977 -63283,CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.14313337,18053 -63321,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1,0,0.13868034,18357 -63352,COc1ccc(CCNC(=O)C(C)SCc2ccccc2)cc1,0,0.2782608,9637 -63355,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1,0,0.179814,15366 -63383,CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.23768382,11681 -63388,CCOc1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.5350677,2990 -63426,CCc1cc2c(=O)[nH]c(CC(N)=O)nc2s1,0,0.1819997,15196 -63443,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.059739,23106 -63451,O=C(N/N=C/c1cccs1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.616705,1903 -63463,COCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.25736848,10611 -63528,NC(=O)CSc1nnc(CSc2ncccn2)n1-c1ccccc1,0,0.069978625,22796 -63537,COc1ccc(C(=O)C2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC,0,0.3394722,7285 -63553,Cc1cccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)c1,0,0.23715836,11708 -63575,Cc1cc(NC(=O)CCCn2ccc([N+](=O)[O-])n2)n(Cc2ccc(F)cc2)n1,0,0.13328266,18745 -63584,Cc1cc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C,0,0.27867752,9621 -63605,O=C(NNC(=O)c1cccc(O)c1)Nc1ccc([N+](=O)[O-])cc1,0,0.1557819,17093 -63607,COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.2792008,9593 -63611,CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.36107996,6625 -63633,COC(=O)c1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.27464452,9817 -63634,Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1,0,0.37651786,6169 -63637,Cc1nn(CCCC(=O)Nc2ccc(Br)cc2F)c(C)c1[N+](=O)[O-],0,0.22612554,12322 -63664,Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(C)c3)n2)cc1,0,0.64922917,1547 -63691,Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1,0,0.6313305,1740 -63734,COc1ccccc1COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21,0,0.54187304,2886 -63757,CCCC(=O)c1cc2c(cc1NC(=O)c1ccccc1F)OCCO2,0,0.38652977,5873 -63806,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc21,0,0.5956181,2168 -63810,CC(C)N(CCO)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.14931722,17574 -63820,Oc1nc(-c2ccc(Cl)cc2)n2ccncc12,0,0.43608493,4722 -63828,NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.18280512,15130 -63882,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.30164772,8645 -63897,CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)NC1=S,0,0.42620748,4914 -63916,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.27248806,9926 -63918,COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O,0,0.2866606,9245 -63919,CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OC,0,0.26431772,10276 -63924,COc1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.1985201,14034 -63951,CCC1CCC(C(=O)NC(C(=O)NCCCN2CCCCC2C)C(C)C)CC1,0,0.14843275,17659 -63956,CCn1cc(Cl)c(C(=O)Nc2ccccc2C(N)=O)n1,0,0.15891448,16857 -63995,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccccc2Cl)CC1,0,0.23910536,11608 -63996,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(SC)c2)cc1OC,0,0.3040241,8569 -64016,CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1,0,0.39671454,5596 -64021,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.17656088,15572 -64028,NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1,0,0.37941474,6084 -64031,Cc1cc(C)n(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.16684742,16275 -64041,O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.16131487,16699 -64046,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cccc(Cl)c1,0,0.121380046,19654 -64047,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)c(OC)c1,0,0.3304049,7592 -64051,CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)c1,0,0.25004867,10978 -64052,CSc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)c1,0,0.27680603,9716 -64071,CCc1nnc(NC(=O)c2ccc(OC)cc2)s1,0,0.23461509,11838 -64084,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1,0,0.27548295,9781 -64093,COc1c(C)cc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1C,0,0.32430652,7817 -64098,COc1cccc(CN2CCCC(C(=O)c3ccccc3SC)C2)c1O,0,0.26742497,10151 -64104,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C)C,0,0.28768083,9205 -64114,COc1ccc(CC2(CO)CCN(C(C)COc3ccccc3)CC2)cc1,0,0.3946597,5653 -64129,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,0,0.3013088,8662 -64136,CCn1c(C)[n+](Cc2ccccc2)c2ccc(Cl)cc21,0,0.5856836,2298 -64146,CNC(=O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.19346549,14376 -64160,Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.28996366,9110 -64170,COc1ccc(-c2cc3ncc(C(C)=O)c(C)n3n2)cc1,0,0.4462525,4524 -64178,CCOC(=O)N1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1,0,0.1075965,20702 -64190,C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,1,0.6645497,1403 -64193,CC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.12913816,19055 -64194,COCCN(C)Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.5753251,2435 -64195,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.31419933,8158 -64202,CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21,0,0.3033173,8588 -64225,CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.18034123,15325 -64262,N#C/C(=C\c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.354394,6830 -64292,O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC1CCS(=O)(=O)C1,0,0.11506285,20142 -64293,CCOC(=O)N1CCN(CC(=O)Nc2cc(OC)c(OC)cc2C#N)CC1,0,0.18048055,15318 -64365,O=C(C(=O)N1CCOCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12,0,0.24747194,11133 -64370,O=c1[nH]c(/C=C/c2ccc(OC(F)F)cc2)nc2c1cnn2-c1ccccc1,1,0.8217566,321 -64395,CC(C)c1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O,0,0.69224155,1174 -64402,COc1ccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1,0,0.055076774,23215 -64409,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCO,0,0.13050379,18943 -64444,N=C(N=C(N)N)N1CCc2ccccc21,0,0.13528267,18605 -64463,CN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O,1,0.73318416,841 -64476,O=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18698473,14850 -64526,CCOC(CNC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OCC,0,0.49082962,3703 -64538,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1,0,0.6195269,1876 -64547,CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.102925375,21028 -64559,COc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1,0,0.20680141,13538 -64568,COc1ccccc1NC(=O)c1cc(Br)ccc1Cl,0,0.3925699,5711 -64594,C=CCN1C=CC=C/C1=C1\SC(=S)N(C)C1=O,0,0.32307628,7862 -64597,CCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C,1,0.50847894,3416 -64619,O=C(O)C1CCC(CN(Cc2cccc(Br)c2)C(=S)Nc2ccccc2F)CC1,0,0.27394944,9854 -64630,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1OC,0,0.3693346,6376 -64655,Cc1cc(C)nc(-n2ncc3c2CCCC3=O)n1,0,0.31929025,7985 -64660,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.21244869,13168 -64663,Nc1nc(F)cc(NCc2ccccc2)n1,0,0.33769163,7346 -64673,COc1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.47896433,3900 -64695,Cc1ccc(-c2c[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1,0,0.55562043,2674 -64703,CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1,0,0.26092002,10453 -64709,Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C,0,0.52829,3091 -64733,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.21328555,13117 -64750,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2cc(C)cs2)CC1,0,0.083740205,22170 -64769,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1cccs1,0,0.30672362,8453 -64783,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nc2ccccc2s1,0,0.23295192,11941 -64784,COc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.21663438,12876 -64837,CCOC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1,0,0.18652943,14884 -64899,COc1cc2c(C(=O)N3CCN(c4ccccc4F)CC3)cn(C)c(=O)c2cc1OC,0,0.4056178,5376 -64902,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCCCC1CC,0,0.09842984,21302 -64905,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccc(Cl)cc2)o1,0,0.24148084,11472 -64916,COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C,0,0.14873916,17635 -64954,COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,0,0.5407099,2904 -64955,COc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)on2)cc1,0,0.58360094,2327 -64967,CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)CC1,0,0.33807838,7330 -64970,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.10816871,20657 -64997,Cc1ccc(CNc2ccc3c(c2)ncn3C(C)C)cc1,0,0.49221352,3672 -65075,CCOC(=O)COc1ccccc1/C=C1\NC(=O)NC1=O,0,0.4723827,4015 -65076,CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C,0,0.75361496,713 -65122,Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1,0,0.69128245,1183 -65145,COCCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.03689389,23401 -65151,COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1,0,0.46667728,4132 -65185,NS(=O)(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3912909,5746 -65189,COc1ccc(CCNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.19723436,14104 -65191,COc1ccc(CCNC2CCCCC2)cc1OC,0,0.19062658,14576 -65209,CCS(=O)(=O)N1CCN(CC(=O)NC2CCCCC2)CC1,0,0.07842773,22424 -65310,CCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24227928,11425 -65324,O=C(O)c1cc(-c2ccc(O)cc2)on1,0,0.13988355,18272 -65341,Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12,0,0.62941766,1766 -65364,CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1,0,0.759343,674 -65371,COc1cc(C(=O)NNC(=O)c2ccoc2C)cc(OC)c1OC,0,0.20614812,13589 -65377,O=C(CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F,0,0.17107995,15957 -65378,COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)c1,0,0.24705087,11156 -65385,CNCCCOc1ccc2c(c1)CCC2,0,0.24372254,11341 -65388,Cc1c(OCC(=O)N(C)C)ccc2c3c(c(=O)oc12)CCCCC3,0,0.311572,8262 -65395,CC(=O)Nc1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.16153096,16675 -65415,CCN(CC)c1ccc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1,0,0.57902855,2373 -65417,Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1cccc(C(=O)O)c1,0,0.18416803,15057 -65418,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.10495962,20899 -65429,Cc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1,0,0.26400408,10294 -65437,O=C(NC(=S)NCc1ccccc1)c1ccccc1,0,0.2652907,10235 -65439,Cc1ccccc1C(=O)OCCN(C)Cc1ccccc1,0,0.22977215,12121 -65449,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1,0,0.13586038,18563 -65456,CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,0,0.17324746,15821 -65458,CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1,0,0.12602738,19286 -65464,COc1ccc(CC(=O)N/N=C(/C)c2ccco2)cc1,0,0.22522293,12374 -65465,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccnc1,0,0.104499795,20929 -65475,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1,0,0.20434466,13691 -65503,Cn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S,0,0.24070075,11519 -65504,OCCNCc1cccc(OCc2ccc(Cl)cc2)c1,0,0.50477064,3478 -65506,COc1cc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)cc(OC)c1OC,0,0.6374669,1675 -65520,Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)N2CCCCC2)CC1,0,0.21293499,13134 -65524,Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1,0,0.24750069,11131 -65533,COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1,0,0.26713684,10159 -65549,CCOc1ccc2c(c1)[nH]c(=S)n2C,0,0.2660962,10207 -65564,C=CCNCCOc1ccc(C)cc1[N+](=O)[O-],0,0.25272352,10827 -65577,CCN(CCn1cccn1)Cc1nc(-c2ccc(C(=O)OC)cc2)no1,0,0.13486257,18630 -65639,CCCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.14633127,17823 -65642,C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)cc1,0,0.32095763,7940 -65649,O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.32772577,7686 -65650,CN1CCC(NC(=O)c2ccncc2)CC1,0,0.11749885,19963 -65662,COc1ccc(-c2cn3cc(C)ccc3n2)cc1F,0,0.55474716,2689 -65705,N#Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(F)c1,0,0.17232387,15889 -65720,COc1ccc(Br)cc1CNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.07716633,22479 -65730,Cc1cc(C)n(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.13163017,18862 -65735,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccccn2)cc1OC,0,0.040138785,23389 -65743,Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n2ncnc2n1,0,0.23208623,11993 -65757,O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.20736812,13504 -65770,NCc1oc(-c2ccccc2)cc1C(=O)O,0,0.13659704,18508 -65782,COc1ccccc1CNCc1cc(OC)c(OC)c(OC)c1,0,0.40091836,5502 -65789,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)CC(C)(C)O)CC1,0,0.21381074,13071 -65791,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1Cl,0,0.3136604,8180 -65827,CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1,0,0.39336714,5690 -65878,COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1,0,0.8233861,314 -65881,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.37697834,6159 -65905,NNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.21991406,12691 -65918,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10158516,21123 -65937,COc1cccc(CN2CCC(CO)(CC3CCCCO3)CC2)c1,0,0.20710595,13519 -65964,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCO2)cc(OC)c1,0,0.09781853,21340 -66046,CNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.5370526,2965 -66050,c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1,0,0.69708115,1142 -66053,Cc1cccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1C,0,0.37569964,6195 -66083,O=C(c1ccccc1Br)N1CCn2c1nc1ccccc12,1,0.32702458,7711 -66104,COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1,0,0.247048,11157 -66119,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O,0,0.2556221,10695 -66129,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c(OC)c1,0,0.17821547,15465 -66143,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(Cl)cccc2Cl)c1,0,0.3576321,6736 -66144,COc1ccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)cc1,0,0.2532382,10799 -66166,O=C(O)c1c(-n2cccc2)sc2c1CCCC2,0,0.15954146,16812 -66168,COc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.114081584,20225 -66173,CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)C(C)(C)C)c2=O)cc1,0,0.3209092,7942 -66182,Cc1cccc(C)c1N1CCN(S(=O)(=O)N(C)C)CC1,0,0.13605894,18540 -66183,CCn1c(S(=O)(=O)O)nc2ccccc21,0,0.22422339,12431 -66188,O=c1c2[nH]c3ccccc3c2nc2n1CCCS2,0,0.40435228,5407 -66192,COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1OC,0,0.72884715,869 -66196,O=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.23064618,12073 -66198,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.33212802,7528 -66202,COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,0,0.5735602,2457 -66207,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCC1CCCO1,0,0.1898636,14634 -66219,COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.44271332,4598 -66246,N#Cc1ccccc1COC(=O)c1cccnc1N,0,0.20833659,13431 -66252,COc1cc(/C=N/N=C2/NC(=O)C(Cc3ccccc3)S2)ccc1O,1,0.6714303,1352 -66268,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.08166887,22272 -66288,COc1ccc(CCN(C(=O)/C=C/C(=O)O)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.27726528,9691 -66343,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.20906588,13383 -66358,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)cc1Cl,0,0.12813747,19131 -66360,c1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1,0,0.7011794,1110 -66374,COc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)cc1O,0,0.34782264,7019 -66383,COc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1O,0,0.43780294,4687 -66391,CCOc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.13548186,18589 -66453,CCC/C(=N\NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.1633517,16540 -66455,O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1,1,0.6168741,1902 -66458,COc1ccc2c(c1)CCC/C2=N/OC(=O)c1ccccc1OC,0,0.5045687,3483 -66464,COCCSc1ccccc1C(=O)Nc1ccccc1C#N,0,0.32636186,7731 -66470,CN(C)S(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.1031417,21011 -66472,COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1OC,0,0.4153123,5153 -66529,COc1ccc(-c2ccnc3ncnn23)cc1,0,0.16657463,16289 -66530,CC(=O)Nc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.39010128,5780 -66544,CCCn1cnc2cc(NCc3cccs3)ccc21,0,0.38180602,6021 -66553,Cc1cccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.4942808,3635 -66571,COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c1,0,0.8259857,305 -66580,CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1,0,0.6855283,1237 -66582,COC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1,0,0.27683285,9713 -66607,COc1ccc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)cc1,0,0.4517878,4394 -66622,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc(C)nc3)C2)cc1,0,0.17898475,15418 -66661,COc1ccccc1-n1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.60422325,2055 -66715,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.28398624,9361 -66724,CSc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.20286827,13764 -66737,NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.20868306,13405 -66740,COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O,0,0.4309144,4809 -66777,COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.3212467,7932 -66792,COc1cccc(OC)c1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.28247905,9417 -66798,COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1,0,0.20096779,13877 -66807,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)s1,0,0.19940054,13978 -66813,COCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.18843433,14732 -66825,CCC(=O)c1c(NC(C)C)cc(C)oc1=O,0,0.23927893,11600 -66847,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.15324153,17265 -66848,CC(C)N1C(=O)CCN(C=O)c2ccccc21,0,0.27388054,9861 -66877,Cc1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)no1,0,0.14419255,17983 -66880,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n1O,0,0.40666285,5351 -66887,Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.36624762,6463 -66894,CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1,0,0.2489951,11047 -66899,O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCOCC1,0,0.095277056,21498 -66902,CCOc1cccc(NC(=O)c2cccc(F)c2)c1,0,0.34576705,7095 -66928,CCCOc1nc(C)cc(COC)c1C(N)=O,0,0.15665302,17025 -66948,CCOc1cc(C=O)cc(Cl)c1OCC(N)=O,0,0.31403384,8164 -66963,Cc1cccc2nc(-c3ccco3)c(Nc3ccccc3)n12,0,0.77650595,557 -66969,CC(C)OC(=O)NCCOC(=O)Nc1ccccc1Cl,0,0.17355233,15797 -66981,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)no1,0,0.57852757,2381 -66993,C/C(CCCO)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.19389163,14340 -66998,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O,0,0.14805207,17689 -67002,Cc1c(C)n(CC(O)CN(CCO)CCO)c2ccccc12,0,0.28536046,9298 -67006,COC(=O)NC(C)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12574303,19311 -67026,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc(Br)cc1,0,0.5493305,2780 -67049,CC(=O)c1c(N2CCN(C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C,0,0.44273892,4597 -67058,O=C(Nc1ccccc1Cl)Nc1cccnc1Cl,0,0.4015946,5480 -67076,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccccc1,0,0.2000511,13929 -67094,COc1ccccc1NC(=S)N(Cc1ccc(C)cc1)Cc1ccccn1,0,0.5201122,3225 -67117,CCOc1ccc(OCc2cccc(C(=O)N(CC)CC)c2)cc1,0,0.35167852,6908 -67146,Cc1cc(Cl)ccc1NC(=O)C(C)C,0,0.20430046,13693 -67154,O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.5018138,3522 -67167,COc1ccc([N+](=O)[O-])cc1N(CC(=O)O)S(C)(=O)=O,0,0.13096945,18916 -67168,CCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.04955474,23307 -67193,COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1,0,0.5315954,3036 -67196,Cc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.16061656,16750 -67198,O=C(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCOCC1,0,0.06131117,23079 -67231,Cc1cc(C)nc(NC(=S)Nc2ccc(Br)cc2Cl)c1,0,0.6269727,1794 -67242,Cc1ccn2c(CN(C)CCn3nc(C)cc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.30504248,8529 -67249,CCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)OC)n1,0,0.23280747,11949 -67251,CC(C(=O)NCc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.11104907,20457 -67275,CCc1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.27400813,9852 -67321,COc1ccc(OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.21587627,12926 -67331,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.3629546,6576 -67333,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccco1,0,0.31988457,7965 -67355,CCN(CC)c1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1,0,0.61651367,1905 -67391,CCOc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,0,0.29897183,8773 -67395,COc1ccc2c(C)c(C)c(=O)oc2c1OC,0,0.40072742,5509 -67396,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.15417138,17198 -67401,CC(C)N(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.32548183,7780 -67404,COc1cc(Br)c(CCNC(=O)c2ccco2)cc1OC,0,0.24863486,11062 -67444,CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNC2CCCC2)cc1,0,0.21161166,13223 -67452,Cc1cccc(NC(=O)CC2CC(C)OC2=O)c1,0,0.14571704,17875 -67462,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.089141406,21880 -67477,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCO2)c(OC)c1,0,0.08191735,22262 -67489,CCn1ccnc1CN1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.24092664,11500 -67504,CCOc1ccccc1CNCc1ccc(F)cc1,0,0.5152777,3305 -67541,CCOC(=O)C1CCCN(Cc2nc(Cc3cccc(F)c3)no2)C1,0,0.11212734,20365 -67552,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccccc1,0,0.25255135,10838 -67559,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1,0,0.14222108,18126 -67569,CSc1ccc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1,0,0.07470586,22604 -67607,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)cc1,0,0.071108885,22760 -67615,O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.21043848,13300 -67640,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1,0,0.2403557,11541 -67717,O=C(Nc1ccc(OCC(F)(F)C(F)F)cc1)c1ccncc1,0,0.22098446,12628 -67774,CC(C)CN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.55232227,2727 -67776,Cn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.2629013,10347 -67791,C[C@@H]1CCC[C@H](C)N1Cc1nc(Cc2ccccc2Cl)no1,0,0.15367633,17234 -67801,COc1ccc2[nH]c(CN3CCN(C(C)C)C(CCO)C3)c(C)c2c1,0,0.52804273,3095 -67824,O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O,0,0.21689259,12865 -67830,CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O,0,0.15983838,16799 -67842,Cc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20428273,13694 -67863,Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.32486746,7801 -67868,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1,0,0.14770196,17727 -67871,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)cc1,0,0.51878315,3248 -67872,COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.48098922,3869 -67894,COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1O,0,0.43235916,4792 -67911,CCN(CC)S(=O)(=O)c1c(OC)cc(C)c(Cl)c1C,0,0.3851142,5909 -67912,CCOc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1C,0,0.25196564,10873 -67925,CN(c1ccccc1C(=O)Nc1ccc(F)c(F)c1)S(C)(=O)=O,0,0.13348037,18730 -67927,NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.13215694,18826 -67931,COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.15028344,17504 -67936,Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1,0,0.78103054,530 -67968,N/C(=N\OC(=O)c1cccnc1)c1ccccc1Cl,0,0.25997972,10494 -67980,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cc1cccs1,0,0.10040185,21189 -68003,Cc1cc2ncn(CCC(=O)NC(C)(C)C)c2cc1C,0,0.23156784,12027 -68005,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C,1,0.4263597,4908 -68013,CCc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.39007866,5781 -68022,Cc1ccc(CNC(=O)CCCc2ccccc2)cc1,0,0.30969787,8341 -68026,COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccc(OC)c(OC)c2)cc1,0,0.1920294,14470 -68048,O=C(O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.16858116,16158 -68049,O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccccc1,0,0.48478472,3808 -68063,CSc1cc(C)c(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(C)c1,0,0.21924224,12742 -68073,CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1,0,0.6942405,1161 -68074,COc1cc(Cl)cc(/C=N/NC(N)=O)c1O,0,0.43542793,4734 -68091,Cc1ccc(CSCC(=O)NCc2ccco2)cc1,0,0.19899462,14001 -68099,CCCOP(=O)(OCCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.21580185,12931 -68114,Cc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1,0,0.21710655,12852 -68118,C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O,0,0.2582601,10568 -68126,CC1=C(C(=O)Nc2ccccn2)C(c2cn(C)nc2C)C2=C(CCCC2=O)N1,0,0.38450322,5935 -68151,CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.4291246,4853 -68159,COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1C(=O)O,0,0.4331485,4778 -68162,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.39844555,5556 -68164,Cc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.26255965,10365 -68170,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,0,0.08756908,21977 -68210,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C,0,0.31358907,8183 -68211,O=S(=O)(Nc1ccccn1)c1ccc(Cl)c2ccccc12,0,0.42626128,4913 -68245,Cc1cc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1C#N,0,0.59931403,2122 -68276,O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)cc1,0,0.3966615,5597 -68291,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1,0,0.61341715,1940 -68326,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1,0,0.16362484,16519 -68342,N/C(=N\[N+](=O)[O-])NCCCC(NC(=O)CNC(=O)c1ccccc1)C(=O)O,0,0.055945966,23197 -68344,Cn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.26411933,10287 -68359,OCCN(Cc1ccccc1)Cc1ccccc1O,0,0.366114,6465 -68366,Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)cc1,0,0.34932953,6971 -68373,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3)ccc21,0,0.28336653,9392 -68391,COc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCC4)cc1,0,0.30589542,8494 -68409,COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,0,0.1857877,14934 -68410,CCCc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.09092586,21774 -68446,CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1C,0,0.47866663,3905 -68455,CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.14834374,17664 -68457,COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,0,0.22575092,12349 -68484,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc([N+](=O)[O-])cc1,0,0.19092244,14557 -68489,COc1ccc(-c2[nH]ncc2C=O)cc1OC,0,0.44454375,4560 -68510,CCOc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,0,0.3744578,6223 -68525,Cc1cc(Cl)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OCC(N)=O,1,0.14460145,17948 -68529,C=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1,0,0.21351352,13093 -68546,CCN=C1SC(CC(=O)NCc2ccccc2)C(=O)N1CC,0,0.1183691,19891 -68573,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c(OC)c1,0,0.33563694,7419 -68583,COc1cc(N2CCCC2)c(OC)cc1C=O,0,0.42959532,4844 -68595,O=c1n(-c2ccccc2)c(=O)n2n1CC(O)C2,0,0.2409762,11496 -68605,CC1CCN(CC(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCC(C)CC2)CC1,1,0.37844577,6117 -68614,COc1cc(CNCC(C)C)cc(Br)c1OC1CCCC1,0,0.41164044,5236 -68638,CCc1ccccc1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.17150794,15937 -68641,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.13955995,18298 -68657,CCOC(=O)c1nc(Nc2cc(C)cc(C)c2)c2ccccc2n1,0,0.6466539,1577 -68665,COCCNCCCOc1ccc(Cl)cc1Br,0,0.32373548,7836 -68686,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1,0,0.49584556,3617 -68694,COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC,0,0.13346945,18731 -68706,COc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1,0,0.5362421,2976 -68708,CCOC(=O)C(CC)Sc1ccc2nnc(-c3cccnc3)n2n1,0,0.11620698,20053 -68709,Fc1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.16173498,16662 -68735,CC1CCN(C(=S)c2cccc(O)c2)CC1,1,0.3226994,7878 -68739,CCOc1ccc(-n2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1,0,0.7304331,854 -68745,O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)NCC1CCCO1,0,0.113204524,20284 -68747,Cc1nn(CCCC(=O)O)c(C)c1[N+](=O)[O-],0,0.11114081,20447 -68753,Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2cccc([N+](=O)[O-])c2)cc1,0,0.30353647,8579 -68764,O=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21,1,0.15633886,17045 -68787,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1,0,0.26288563,10349 -68792,O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1,0,0.11467866,20178 -68800,CCOc1cc2c(cc1OCC)C(c1ccc(OC)c(OC)c1)N(c1ccc(C(=O)O)cc1)C(=O)C2,0,0.13279803,18782 -68803,COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1,0,0.11704912,19993 -68811,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.62177813,1856 -68889,CCOC(=O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.3135797,8184 -68893,C=CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.27393138,9856 -68906,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2)cc1,0,0.2527821,10823 -68915,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nccs1,0,0.0891751,21877 -68921,COc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1,0,0.16262805,16589 -68929,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)C(O)c1ccccc1,0,0.16351129,16526 -68945,CCCC(C)c1nnc(NC(=O)C(=O)OCC)s1,0,0.16111799,16712 -68956,COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl,0,0.5725006,2470 -68957,CCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1,0,0.33197173,7536 -68989,CC(C(=O)Nc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.32034856,7956 -69000,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1,0,0.2698746,10048 -69008,CNC(=S)NNC(=O)c1cn(C)nc1C,0,0.10811437,20663 -69016,O=C(C[n+]1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.33355665,7482 -69049,CC(CN1CCN(C)CC1)OC(=O)c1ccc(F)cc1,0,0.21968016,12710 -69058,CCOCC(=O)Nc1cccc(SC)c1,0,0.13970207,18288 -69059,CSc1cccc(NC(=O)CCc2ccccc2)c1,0,0.21336477,13110 -69072,CN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(C(=O)O)cc1,0,0.5905833,2234 -69079,Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.30203715,8631 -69082,CN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O,0,0.49418053,3637 -69099,Cc1cc(Br)ccc1OCC(=O)NNC(=O)C(=O)Nc1ccccc1,0,0.17470838,15711 -69175,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)(C)C)cc1,0,0.11021005,20530 -69183,COc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.20458235,13675 -69186,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCC1CCCO1,0,0.14642702,17819 -69203,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1,0,0.6515219,1518 -69210,COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1,0,0.33619216,7398 -69222,Cc1ccccc1OCc1nnc(SCC(=O)O)n1Cc1ccccc1,0,0.15519741,17138 -69262,COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O,1,0.64760584,1568 -69275,CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2,0,0.21883671,12762 -69321,Cc1ccc(C(=O)CC(C(=O)O)P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.16896208,16117 -69340,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,0,0.1668953,16272 -69344,COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1,0,0.39496627,5647 -69354,CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccnc2)c1,1,0.5606092,2611 -69369,Cc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.2662101,10198 -69372,CCOc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)OC)c1[N+](=O)[O-],0,0.2497222,10997 -69378,COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1,0,0.204608,13670 -69437,CCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.2707768,10010 -69450,CCc1ccccc1NC(=O)Nc1cc(F)ccc1F,0,0.28701332,9234 -69453,CC1CCCC(C)N1C(=O)COc1ccc(F)cc1,0,0.14598298,17857 -69465,CCOc1cccc(C(=O)Nc2ccncc2)c1,0,0.20928708,13372 -69478,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nccs1,0,0.16250643,16605 -69482,COc1cc(CNC(C)C)c(Br)cc1OC1CCCC1,0,0.40338248,5433 -69505,CN(Cc1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1[N+](=O)[O-],0,0.28400093,9358 -69515,CC(=O)NCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.33541223,7426 -69526,COc1cc2c(cc1OC)C(C)N(C(=S)NC(=O)c1ccccc1)CC2,0,0.36577195,6473 -69530,CCn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc21,0,0.19365741,14357 -69547,CCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.19182798,14487 -69559,O=C(/C=C/c1ccco1)NCCc1ccccc1,0,0.2702849,10038 -69583,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1,0,0.17708494,15540 -69598,CCCCN(CCCC)CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1,0,0.29035023,9091 -69601,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.16778414,16202 -69616,Cc1cc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c(C)c1,1,0.6888119,1208 -69653,COc1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)C)cc1,0,0.16394627,16491 -69718,CC(C)OCCCNc1ncc2c(n1)CC(c1ccccc1)CC2=O,0,0.41193694,5230 -69725,Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1,1,0.7930568,473 -69741,O=C(O)CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O,0,0.51021284,3384 -69753,COC(=O)CNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.21779612,12818 -69769,OC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCS2,0,0.5528104,2719 -69785,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccccc1,0,0.37654662,6168 -69800,Fc1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.21231356,13181 -69807,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1,0,0.20486793,13653 -69850,COc1cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c1,1,0.5409207,2900 -69856,Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1,0,0.12609407,19279 -69880,Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1,0,0.25245222,10850 -69882,CC1=C(c2ccc(F)cc2)[N+](=O)C(C)(C)N1[O-],0,0.26635316,10192 -69901,Cc1cccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c1C,0,0.6460281,1583 -69907,CC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.29714546,8835 -69927,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CS(=O)C3)cc1,0,0.2802186,9534 -69929,S=C(NCC1CCCO1)Nc1cccc(Cl)c1,0,0.23394586,11888 -69933,Cc1nnnn1CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.13957947,18297 -69938,Cc1cc(=O)c2ccccc2n1Cc1ccccc1,0,0.5290548,3077 -69947,COCCNC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2,0,0.19663976,14149 -69967,COc1ccccc1CNCc1cccc(Oc2ccccc2)c1,0,0.7327552,843 -69986,O=C(O)CCCNS(=O)(=O)/C=C/c1ccccc1,0,0.2799577,9551 -70006,COCCNCCCOc1ccc(C)cc1Br,0,0.2515501,10903 -70021,O=C(NC1CCCCCCC1)c1cc(F)c(F)cc1Cl,0,0.11701103,19998 -70022,CCOc1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.23129767,12048 -70044,S=C(NCCc1ccccc1)N1CCCCC1,0,0.18070738,15289 -70045,Cc1cc(Br)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1C,0,0.41735893,5108 -70052,CCn1c(COc2cccc3cccnc23)nnc1SC(F)F,0,0.21117705,13250 -70064,O=C(NCC1CCCO1)c1ccc(CSCc2cccc(F)c2)o1,0,0.18350603,15090 -70067,CCC(C)N(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,0,0.15251856,17333 -70097,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1,0,0.3147297,8137 -70139,COC(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.21469672,12997 -70161,CCOc1ccc(OCc2ccc(C(=O)N3CCCC(C)C3)cc2)cc1,0,0.2233498,12485 -70173,COC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.33322242,7497 -70180,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1,0,0.0922175,21697 -70184,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.17607148,15603 -70196,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1COc2ccccc2O1,0,0.1936181,14361 -70223,COc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.6443164,1603 -70235,Cc1ccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1,0,0.52659017,3114 -70251,CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.18160762,15239 -70285,CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.24100836,11493 -70291,O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.33613485,7402 -70306,COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC,0,0.38314965,5980 -70328,Cc1ccc(S(=O)(=O)N(CC2CO2)c2ccccc2[N+](=O)[O-])cc1,0,0.40336013,5434 -70333,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.23065184,12072 -70337,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.19426303,14315 -70343,COC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.15746948,16972 -70346,CCOC(=O)c1c(C)oc2ccc(OS(C)(=O)=O)cc12,0,0.30455276,8545 -70350,O=C(CSc1nnc(-c2ccc(F)cc2)o1)NC1CCCCC1,0,0.12100725,19683 -70353,O=C(NCCN1CCCC1)c1ccc(Cl)cc1,0,0.17038837,16007 -70357,COc1cccc(C(=O)OCCN2CCOCC2)c1,0,0.16870143,16145 -70364,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccccc1C(=O)O,0,0.19663483,14153 -70418,CCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C,0,0.3357877,7415 -70422,O=c1oc2ccccc2cc1-c1csc(Nc2ccc(O)cc2)n1,1,0.84602785,215 -70457,COc1ccc(Nc2nc(NC(C)(C)C)nc(N3CCOCC3)n2)c(OC)c1,0,0.5605561,2612 -70467,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)cc1,0,0.20106159,13870 -70472,Brc1ccc(C2=CSC3=NCCN23)cc1,0,0.310858,8289 -70480,COCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(Cl)c2)n1,0,0.35601625,6780 -70494,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(O)cc3)nc2n1,0,0.2640492,10291 -70498,Cc1cccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1,0,0.5665613,2544 -70500,CC(C)C(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.23109898,12053 -70515,CCN(CC)c1ccc(C=O)c(OC)c1,0,0.79399914,468 -70518,O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(F)cc1,0,0.36281753,6581 -70535,O=C(NC1CC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.18442391,15041 -70540,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC,0,0.55349225,2707 -70542,O=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.34043717,7259 -70575,CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O,0,0.42021844,5046 -70577,CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1,0,0.5380595,2951 -70589,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1,0,0.280921,9498 -70604,CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.44076914,4630 -70612,COCC(=O)NNC(=O)Cc1ccc(Cl)cc1,0,0.10823543,20652 -70622,COc1ccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)cc1,0,0.1610433,16716 -70628,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2C)cc1,0,0.30535462,8517 -70633,Cc1cccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccco2)c1,0,0.16630842,16309 -70649,CCC(C)NC(=O)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.11801593,19920 -70655,O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1,0,0.14413135,17986 -70671,O=C(NCCc1ccccc1)c1nc(-c2cccs2)no1,0,0.22986208,12113 -70679,Cc1ccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.19919598,13987 -70690,Cc1cccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1C,0,0.43671343,4712 -70693,O=[N+]([O-])c1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1Cl,0,0.4954516,3624 -70699,COc1ccccc1C(=O)Nc1ccc(Br)cc1C,0,0.38027382,6066 -70713,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)CO2,0,0.11985952,19753 -70729,O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1,0,0.084003545,22160 -70752,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1,0,0.30519718,8524 -70761,CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1,0,0.15564309,17104 -70777,C#CCSc1[nH]c(=O)cc(C)c1C#N,0,0.24276038,11408 -70788,CCn1c(=O)c([N+](=O)[O-])c(NCCN(C)C)c2ccccc21,0,0.29380578,8947 -70806,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.40743637,5333 -70809,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2,0,0.19455554,14297 -70820,CCCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.28597423,9274 -70839,NC(=S)N=Nc1c(O)n(CCCl)c2ccccc12,0,0.5538963,2705 -70843,Cc1ccccc1NC(=O)C(=O)NCCCN1CCOCC1,0,0.106348276,20789 -70885,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.18589059,14928 -70895,CCOC(=O)Cc1nnc(NC(=O)C2CCCCC2)s1,0,0.12285973,19536 -70897,Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1,0,0.14973053,17555 -70907,Nc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.38296825,5985 -70912,COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.12334943,19504 -70926,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.21997917,12685 -70961,CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,0,0.38265425,5997 -70997,COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc(OC)c1O,0,0.51120013,3362 -71003,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O,0,0.31994587,7963 -71005,CC(=O)Nc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.16692163,16270 -71030,CCOc1ccccc1N1CCN(C(=O)CC(C)(C)C)CC1,0,0.20738396,13502 -71041,C=CCOc1ccc(C=Nc2ccc(OC)cc2)c(O)c1,0,0.5957699,2166 -71057,CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(C)(=O)=O)CC1,0,0.18657301,14876 -71076,CC(=O)n1c(C=Nc2ccccc2)c(O)c2ccccc21,0,0.5921127,2211 -71082,O=[N+]([O-])c1ccc2nc(CCCO)[nH]c2c1,0,0.29416704,8936 -71089,CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.49457732,3631 -71098,CC(C)CC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2)CC1,0,0.19134346,14522 -71101,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.18274602,15133 -71104,Clc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Br,0,0.37726375,6152 -71141,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccccn1,0,0.2182621,12795 -71142,O=C(NNC(=O)C1CCCCC1)c1ccc(Br)cc1,0,0.04769364,23327 -71143,C=C(C)COc1ccc2c(CC)cc(=O)oc2c1,0,0.24863362,11063 -71144,CCNC(=O)CC1S/C(=N/N=C(\C)c2ccccc2)NC1=O,0,0.13072498,18930 -71148,Cc1c(NC(=S)NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1,0,0.47404805,3989 -71215,COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C,0,0.29459018,8919 -71224,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.1868861,14855 -71234,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C,0,0.11100317,20461 -71241,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.24536812,11248 -71252,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1,0,0.72548753,902 -71260,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.22792807,12214 -71276,CC1CC(C)CN(C(=O)CCc2ccccc2)C1,0,0.13199757,18838 -71289,CCc1ccc(NC(=O)C(=O)NCC(O)c2ccccc2)cc1,0,0.1992393,13986 -71304,CCc1cc2cc(C)c(C)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.6740743,1326 -71313,Cc1cc(C)c(OCC(O)CN2CCN(c3ccccn3)CC2)c(C)c1,0,0.43540728,4735 -71320,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n1,0,0.13282274,18780 -71323,COC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,0,0.24147142,11473 -71332,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.34208316,7201 -71360,O=C(O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.08257238,22227 -71362,CCCC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2)CC1,0,0.22465798,12408 -71366,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19147448,14517 -71367,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(Cl)ccc2OC)cc1,0,0.40308887,5443 -71375,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.17567383,15625 -71413,CCSC1=NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.18165575,15231 -71417,CC(C)c1csc2nc3n(c(=O)c12)CCCCC3,0,0.3076538,8420 -71437,COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1,0,0.4936106,3647 -71438,COCC(C)NC(=O)Cc1ccc(Cl)cc1,0,0.1648061,16425 -71444,Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.22191726,12562 -71474,CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1,0,0.4651342,4156 -71496,Cc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.38113198,6038 -71521,O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1,0,0.12434305,19416 -71529,Cc1ccc(-c2nnc(SCC(N)=O)n2C)cc1,0,0.09153439,21731 -71540,CCc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.25744393,10606 -71561,Cc1cccc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.27371737,9871 -71581,CCCC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2OC)CC1,0,0.24091078,11503 -71583,COc1ccc(C2(CNS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1,0,0.29783595,8808 -71599,CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1,0,0.21936618,12734 -71610,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.19465704,14289 -71616,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(C)c3C)C2=O)c1,0,0.7146355,994 -71617,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.22834063,12198 -71634,CCN(CC)C(=O)CCCc1c[nH]c2ccccc12,0,0.14630061,17831 -71646,COCCSc1ccccc1C(=O)N1CCCC(C)C1,0,0.09207602,21702 -71701,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1,0,0.41463274,5173 -71720,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.17038587,16008 -71725,CC1CCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)CC1,0,0.0948313,21536 -71756,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.13827187,18386 -71765,COc1ccccc1-c1cn[nH]c1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1O,0,0.8866445,101 -71766,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1,0,0.8296864,286 -71771,C/C(=N\NC(=O)CC#N)c1cc2ccc(O)cc2oc1=O,1,0.2729924,9908 -71776,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCO2,0,0.30993515,8332 -71822,Nc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.25579017,10685 -71861,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)cc1F,0,0.13362204,18718 -71867,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1,0,0.3063439,8471 -71914,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.24155232,11464 -71919,O=C(N/N=C/c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1,0,0.6372887,1678 -71920,O=C(N/N=C/c1ccccc1Cl)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1,0,0.4317919,4797 -71922,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.13290748,18770 -71934,COc1cc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)ccc1O,0,0.5521953,2732 -71986,C/C=C/c1ccc(OCCCCN2CCN(CC)CC2)c(OC)c1,0,0.4315257,4799 -72006,O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16764037,16218 -72018,COc1ccccc1OCCn1cc(/C=N/NC(N)=S)c2ccccc21,0,0.49042696,3714 -72037,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.07713487,22483 -72039,COc1ccc(CC(=O)NCC(=O)N/N=C(/C)c2ccco2)cc1,0,0.09946387,21244 -72040,NC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3,1,0.88978213,96 -72060,CCOc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)cc1,0,0.2929383,8983 -72082,O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccccc12,0,0.40241453,5458 -72090,Nc1nnc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1,0,0.36447325,6517 -72097,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.62981254,1760 -72114,CCc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1,0,0.18029493,15329 -72161,COc1ccc(CNCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.15796553,16934 -72174,S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.15202218,17371 -72179,O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2)s1,0,0.25001138,10982 -72214,CCCN1CCC(=NNc2ccc(C(=O)O)cc2)CC1,0,0.11728839,19978 -72228,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(F)cc1,0,0.45838687,4272 -72260,N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.73015696,855 -72263,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,1,0.5744408,2448 -72265,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.24257182,11416 -72268,Cc1cccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc23)c1,0,0.5613521,2603 -72269,CCOc1ccc(C(=O)NNC2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC,0,0.16092472,16728 -72276,O=C(O)/C=C/c1ccc2noc(-c3ccccc3)c2c1,0,0.29536402,8895 -72332,CCCCC(=O)Nc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.14566517,17879 -72359,COC(=O)c1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.21079306,13274 -72365,C(=N/N1CCN(c2ccccc2)CC1)\c1ccccc1,0,0.20013322,13924 -72366,O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.27595574,9756 -72407,COc1cccc(OCCNC(=O)Nc2cc(F)c(F)cc2Cl)c1,0,0.18189849,15213 -72414,COc1ccccc1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O,0,0.80091196,428 -72435,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1,0,0.21620153,12906 -72450,O=Cc1cn(-c2ccccc2)nc1-c1ccncc1,0,0.46150315,4211 -72452,CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.10718873,20727 -72459,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)CC1,0,0.088334456,21934 -72484,COC(=O)C1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,0,0.23646577,11741 -72504,CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)OC)cc1,0,0.3478798,7018 -72507,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.40350887,5425 -72509,COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.54283524,2872 -72518,CC(C)(CO)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.3693409,6375 -72522,CCOC(=O)COc1ccc(C(=O)CC)cc1OC,0,0.2074252,13499 -72523,COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.53618044,2977 -72528,CC(=O)N(C)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.35052866,6943 -72530,COc1ccc(-c2csc3nc(-c4ccccc4OC)oc(=O)c23)cc1,1,0.79632175,451 -72578,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.28768718,9204 -72586,Cc1cc(C(=O)Nc2cccc3cccnc23)ccc1[N+](=O)[O-],0,0.6068226,2014 -72590,COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C,0,0.28655696,9249 -72594,Cc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12,0,0.09382622,21594 -72613,O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12,0,0.5208351,3213 -72616,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.24265543,11412 -72632,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.14215243,18132 -72639,COCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.114635766,20182 -72666,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)cc1,1,0.13243528,18811 -72679,COc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.09291086,21654 -72682,Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12,0,0.32321632,7854 -72691,COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1,0,0.16703002,16265 -72692,Cc1cc(NC(=O)c2ccccc2O)nc(C)n1,0,0.40814623,5310 -72701,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccc(=O)[nH]1,0,0.12480323,19380 -72713,CC(NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.35120955,6926 -72716,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)CC1,0,0.27133796,9979 -72719,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.24710146,11154 -72760,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.106347896,20790 -72770,C=CCNC(=S)NS(=O)(=O)c1cccs1,0,0.17074761,15978 -72783,Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.18158409,15241 -72821,O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23239417,11974 -72823,O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Br)cc1,0,0.25995016,10496 -72828,Cc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C,0,0.46228415,4198 -72853,O=C(CC1CCCCC1)NCc1ccc(F)cc1,0,0.16826408,16177 -72867,CCC(CC)NC(=O)Nc1cccc(C)c1C,0,0.16544361,16377 -72869,Cc1ccnc(NC(=O)Nc2cccc(F)c2)n1,0,0.19569533,14223 -72915,COC(=O)c1ccc(C(=S)N2CCCCC2)cc1,0,0.15061393,17483 -72924,COc1ccc(Cl)cc1NC(=S)N1CCCC1,0,0.20009083,13927 -72953,Cn1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)n1,0,0.2493434,11017 -72955,COC(=O)c1ccccc1NC(=O)NCCc1ccccc1OC,0,0.10478753,20912 -72956,COc1ccc(NC(=O)Nc2cccc(F)c2)c(OC)c1,0,0.24371667,11342 -72973,CC(=O)Nc1ccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1,0,0.33007985,7604 -72981,Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCCCC1,0,0.13657509,18511 -72988,Cc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n(-c2ccccc2)n1,0,0.5702958,2496 -73051,CCNC(=O)N1CCN(C(=O)NCC)CC1,0,0.0960729,21452 -73055,COc1cccc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1,0,0.18894677,14691 -73060,COc1ccc(Cl)cc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.27049297,10026 -73064,CC1CCc2cc(F)ccc2N1C(=O)c1cccs1,0,0.2870279,9231 -73065,O=C(NCc1ccc(Cl)cc1)C1CCCO1,0,0.22731596,12242 -73073,CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.361731,6613 -73082,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O,0,0.12355329,19483 -73092,O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12,0,0.19638883,14176 -73094,COC(=O)CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.171945,15908 -73110,COc1cccc(NC(=O)NCc2ccc(F)cc2)c1,0,0.3362631,7394 -73111,COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-],0,0.37956163,6078 -73113,COc1ccc(Cl)cc1NC(=S)NNC(=O)C1(C)CC1(Cl)Cl,0,0.3424515,7189 -73117,COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.61352617,1938 -73118,Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1,0,0.53400326,3005 -73125,CC(C)Oc1ccccc1OCCCCn1cnc2ccccc2c1=O,0,0.5148274,3314 -73129,COc1ccc(CNC(=O)Nc2ccc(C)cc2C)cc1,0,0.2877734,9200 -73136,CCOc1ccc(CC(=O)NNC(=S)Nc2ccc(OC)c(OC)c2)cc1,0,0.25157377,10902 -73138,CC(NC(=O)c1cccnc1)C(=O)[O-],0,0.13309126,18758 -73163,CCCCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.24208748,11439 -73178,COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.116026945,20065 -73184,COCCNC(=S)Nc1ccccc1[N+](=O)[O-],0,0.18153597,15244 -73193,CCOc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1C,0,0.14423895,17976 -73207,CC(NCCC(Cc1ccccc1)c1ccco1)c1ccccc1,0,0.48705366,3763 -73209,Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1,0,0.42360324,4967 -73233,CN(C)CCNC(=O)Nc1ccc(F)cc1F,0,0.097236715,21380 -73248,Cc1cc(C)cc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.2985582,8785 -73254,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O,0,0.20678958,13541 -73266,COc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC,0,0.16215737,16630 -73270,COC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1,0,0.17411338,15754 -73306,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1,0,0.48453254,3812 -73318,C=CCN(c1ccc(C(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O,0,0.258196,10575 -73330,Cc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1,0,0.08917876,21876 -73334,COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1,0,0.3093994,8357 -73359,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(C)(=O)=O)c1C,0,0.28501776,9311 -73369,COC(=O)c1sccc1NC(=O)Nc1cc(C)ccc1C,0,0.3809059,6047 -73374,O=C(Nc1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.24553695,11238 -73401,COCCCNc1oc(-c2ccccc2Cl)nc1C#N,0,0.42961502,4843 -73402,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)cc1,0,0.21816167,12799 -73414,CCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl,0,0.29437262,8927 -73431,CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)nc1C,0,0.2482322,11081 -73442,CC(=O)c1cccc(NC(=S)N2c3ccccc3CC2C)c1,0,0.3230415,7864 -73462,CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCC(=O)O,0,0.24788275,11107 -73467,Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1,0,0.41742578,5106 -73489,CC(C)(C)NC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.16877617,16140 -73511,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1,0,0.18853146,14723 -73526,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.12439704,19411 -73542,CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N,0,0.22293061,12510 -73562,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1,0,0.22072558,12643 -73575,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,0,0.3081648,8400 -73591,Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1,0,0.18246594,15162 -73594,FC(F)(F)c1ccc(Oc2ccccc2Cl)nc1,0,0.3556517,6794 -73614,Clc1cccc(OCc2nc(-c3ccncc3)no2)c1,0,0.32628456,7734 -73618,COC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C,0,0.074120425,22628 -73635,Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-],0,0.2785795,9623 -73665,CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.25945333,10519 -73667,Cc1c(=O)n(OCc2ccc(Cl)cc2)c2ccccc2[n+]1[O-],0,0.5189343,3244 -73670,CCc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.10595054,20821 -73681,Cc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.33123577,7559 -73710,Cc1ccc(C)c(-n2c(-c3cccnc3)n[nH]c2=S)c1,0,0.31367558,8177 -73723,CCc1nc2ccccc2n1Cc1ccccc1F,0,0.3053048,8520 -73750,Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21,0,0.50720984,3437 -73755,CCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.1342265,18676 -73757,CCOCC(=O)Nc1ccc(Br)c(C)c1,0,0.18360913,15087 -73769,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.19155754,14508 -73782,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)n1,0,0.29220685,9014 -73795,COc1ccccc1OCCn1c(=O)n(C)c2ccccc21,0,0.33796552,7336 -73798,COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1O,0,0.41671392,5121 -73806,Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1,0,0.2069677,13529 -73809,Cc1ccccc1CNC(=O)CCc1ccccc1,0,0.18976441,14638 -73821,Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C,0,0.24647751,11189 -73852,COc1ccc(C(=O)OCC2CC(c3ccccc3)=NO2)cc1OC,0,0.3855453,5896 -73855,Cc1cc(CNC(=O)COc2ccc(F)cc2)c2ccccc2n1,0,0.49116012,3696 -73878,CCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0,0.22434582,12421 -73917,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1,0,0.23892862,11617 -73920,CC(C)(C)NC(=O)COc1ccc(CNCc2ccccn2)cc1,1,0.25417754,10755 -73948,COc1ccccc1-c1nc(SC)n[nH]1,0,0.18526669,14977 -73957,COc1cccc(NC(=O)CNC(=O)c2ccc(C)cc2)c1,0,0.12828033,19124 -73960,CSc1ccc(CNc2nnnn2C)cc1,0,0.1024671,21057 -73976,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1,0,0.18389645,15072 -73996,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)nc1,0,0.14291295,18067 -74001,COc1ccc(Cc2nc(-c3ccccn3)no2)cc1OC,0,0.22370923,12464 -74008,CCn1cnc2cc(NCc3cccs3)ccc21,0,0.3242628,7818 -74030,CCOc1ccc(NC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.15860403,16882 -74062,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1,0,0.1705439,15991 -74073,CN(C)CCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.2146421,13002 -74079,CN(C)C(=S)Nc1nc2ccccc2s1,0,0.2485329,11066 -74096,CC12CCC(C(=O)Nc3cc(F)ccc3F)(CC1=O)C2(C)C,0,0.2873047,9218 -74110,CCOC(=O)C1CCCN(C(=S)Nc2ccc(F)cc2)C1,0,0.116648085,20015 -74128,CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1,0,0.25137678,10913 -74133,Cc1cnc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)s1,0,0.6138878,1933 -74136,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.3055317,8511 -74146,COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.75833863,680 -74156,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(C)s1,0,0.35661167,6765 -74180,O=C1c2ccccc2C(=O)N1CCC(O)C[N+](=O)[O-],0,0.28540143,9296 -74185,CC(C)N(C(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(C)C,0,0.40368977,5421 -74187,COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1,0,0.43048972,4818 -74197,COCCn1cc(C(=S)N2CCCCC2)c2ccccc21,0,0.15238827,17343 -74238,CCCCNC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.16588263,16340 -74254,CC(C)Cn1c(-c2ccncc2)n[nH]c1=S,0,0.17373085,15784 -74274,O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1,0,0.40460837,5401 -74278,CC(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.33659267,7380 -74298,CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(OC)cc1,0,0.415577,5145 -74317,COc1ccccc1N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.35865942,6708 -74319,CCOc1ccc(-c2cc(C(=O)OC)nc3c2c(=O)n(C)c(=O)n3C)cc1,1,0.271674,9966 -74344,CCNc1nc(OC)nc(SCC(=O)Nc2ccccc2)n1,0,0.20462936,13668 -74347,CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)n1,1,0.83315915,271 -74370,OC(CNCc1ccc(-c2ccccc2)cc1)c1ccccc1,1,0.6814446,1267 -74375,CN(C)/C=C(\C#N)S(=O)(=O)c1ccccc1,0,0.43922955,4656 -74392,COc1ccc(CSCCc2n[nH]c(=S)n2-c2ccccc2)cc1C,0,0.422099,5010 -74394,CN(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.50043094,3548 -74402,CCCNCc1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br,0,0.40589643,5367 -74405,COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.27078205,10008 -74411,NS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.19500434,14265 -74427,CC(C)Oc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl,0,0.53926075,2934 -74444,CC(=O)Nc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1,0,0.25204724,10864 -74468,COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1,0,0.17626055,15587 -74483,COc1ccc(C)cc1NC(=O)NC(C)c1ccncc1,0,0.15937279,16822 -74488,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1,0,0.08272609,22222 -74510,COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c(F)c1F,0,0.80260384,418 -74511,Cc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1,0,0.4813793,3862 -74565,Cn1ncc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1=O,0,0.27738842,9682 -74607,Cc1ccc(C)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2728194,9913 -74613,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(Cl)cc1,0,0.115666114,20093 -74618,Cc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1,0,0.5850857,2307 -74621,COC(=O)Cc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,0,0.37231246,6288 -74627,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cl)cn1,0,0.17991708,15358 -74632,Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10306438,21013 -74679,Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.2490306,11045 -74682,O=[N+]([O-])c1cccc(C(=S)N2CCCC2)c1,0,0.17487702,15696 -74690,CCC(=O)N1CC2(c3ccccc3)CN(C(=O)CC)CC(c3ccccc3)(C1)C2=O,0,0.1405434,18226 -74707,NC1=NS(=O)(=O)NC1c1ccc(Br)cc1,0,0.13963996,18291 -74712,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2,0,0.32328814,7851 -74715,CCN1C(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.6350579,1702 -74722,CCC(C)C(NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(OC)cc1)C(=O)O,0,0.14859949,17648 -74733,CCN(CC)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.195941,14203 -74740,O=C(CSCc1ccccc1Br)N/N=C/c1ccccc1C(=O)O,0,0.18837169,14737 -74742,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5947044,2175 -74749,CN1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.16102965,16718 -74767,CCc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.08145683,22286 -74784,CCn1cc(C(=S)N2CCC(C(N)=O)CC2)c2ccccc21,0,0.13202365,18835 -74802,CCC(C)NC(=O)CC(c1ccccc1)c1cc(C)ccc1O,0,0.14304902,18058 -74807,CC1CCc2c(C(=O)Nc3ccccn3)csc2C1,0,0.30468863,8540 -74816,CCOc1ccc(Cl)cc1CNCCc1ccccc1F,0,0.5238006,3156 -74820,CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-],0,0.24181102,11452 -74839,CCOC(=O)CNC(=O)c1ccc(Br)s1,0,0.14200881,18143 -74847,CCOc1ccccc1CNCCNCC(C)O,0,0.2012688,13863 -74856,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1,0,0.22752203,12236 -74907,Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F,0,0.22469424,12405 -74913,CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1,0,0.15017301,17513 -74925,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccco1,0,0.39790568,5572 -74935,CC(C)OC(=O)c1ccc(COC(=O)c2cnccn2)cc1,0,0.19353527,14369 -74955,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1,0,0.12374047,19468 -74969,CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1,0,0.106382996,20785 -75050,O=C(CSCc1ccc(Br)cc1)NC1CC1,0,0.16719186,16246 -75055,CC(=O)Nc1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.3044477,8548 -75056,Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12,0,0.48138654,3861 -75071,Cc1cc(C)c(OCCCON2C(=O)CCC2=O)c(Br)c1,0,0.27570504,9768 -75077,Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1,0,0.0906924,21785 -75109,COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,0,0.40522602,5384 -75112,O=C(Cc1ccccc1[N+](=O)[O-])NC1CC1,0,0.10637665,20787 -75130,Cc1ccc(NC(=S)N(C)N)cc1Cl,0,0.25042963,10961 -75136,Cc1ccc(OCCCC(=O)NC(C)c2ccccc2)c(C)c1,0,0.3139652,8169 -75144,Cc1cccc(NC(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)n1,0,0.24475473,11282 -75159,CC(NCc1cccc(OCc2ccccc2)c1)C(O)c1ccccc1,0,0.70865345,1043 -75163,COc1cc(C(C)=O)ccc1OC(=O)c1cc2cccc(OC)c2oc1=O,0,0.35118264,6927 -75164,Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.44478723,4555 -75181,CCOc1c(Cl)cc(CNCc2ccncc2)cc1OC,0,0.42222026,5007 -75183,O=c1c2ccccc2nnn1Cc1ccccc1Cl,0,0.23141468,12038 -75191,CCCc1cc(=O)[nH]c(N/N=C/C=C\c2ccccc2)n1,0,0.634615,1710 -75194,O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1,0,0.204592,13673 -75197,COC(=O)CCN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccn1,0,0.20174125,13838 -75238,COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)C(C)C,0,0.21790865,12812 -75245,Cc1cccc(OCCCC(=O)Nc2nccs2)c1C,0,0.2679044,10128 -75302,CCc1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.2720513,9951 -75321,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCc2ccccc21,0,0.17128387,15947 -75330,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1NC(C)=O,1,0.3438497,7146 -75335,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.18700542,14847 -75348,CC(C)CC(C(=O)Nc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.16792306,16192 -75351,CC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1,0,0.24364631,11345 -75353,CCOCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.11701818,19996 -75358,O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.11823063,19902 -75389,COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1,0,0.11232638,20350 -75400,Cc1c(C(=O)NCCO)sc2nc3n(c(=O)c12)CCC3,0,0.12938882,19029 -75417,O=C(NCc1cccnc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.21968766,12707 -75431,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1,0,0.32805252,7669 -75440,Cc1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.28896838,9154 -75445,N#Cc1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1N,0,0.7652028,622 -75446,Cc1ccc(Cl)cc1N=C(N)N=C(N)N,0,0.33170053,7544 -75483,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1,0,0.42635605,4909 -75562,N#Cc1ccccc1CSc1nnc(Cc2ccccc2)o1,0,0.32431823,7816 -75589,O=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1,0,0.21958433,12718 -75601,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.16391668,16495 -75603,CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.20027779,13915 -75613,O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1,0,0.24847148,11070 -75618,CCOC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,0,0.3075728,8429 -75623,COc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-],0,0.1814692,15249 -75624,CCc1cc(OCCN(C)C)ccc1Cl,0,0.27990195,9554 -75645,CC1CN(CCOCCSc2ccccc2)CC(C)O1,0,0.24904096,11042 -75652,Fc1cc(F)cc(NC(=S)NN2CCOCC2)c1,0,0.17457287,15722 -75659,CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccccc1C,0,0.5193198,3234 -75702,Cc1cc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)no1,0,0.1613882,16692 -75731,CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2F)cc1,0,0.39591533,5618 -75737,CCOC(=O)c1ccc(NC(=O)COc2ccc(CNCCO)cc2OCC)cc1,0,0.27882457,9616 -75754,CC(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.21110682,13256 -75755,COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1,0,0.30503294,8530 -75806,Cc1ccccc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.12403485,19441 -75814,COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1,0,0.2455501,11236 -75835,COC(=O)CS(=O)(=O)c1cccc2cccnc12,0,0.24612156,11210 -75839,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccc(Br)o1,0,0.40985233,5277 -75841,C=CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.120035306,19741 -75855,CCOCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.06615378,22934 -75859,O=C(NCC1CCCO1)Nc1cc(Cl)cc(Cl)c1,0,0.26651445,10184 -75874,Cc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1,0,0.5051324,3471 -75877,COc1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1,0,0.82961285,287 -75886,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,0,0.15708587,16999 -75899,O=C(N/C(=C/C=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.30020782,8715 -75908,N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.11150976,20416 -75933,COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc1,0,0.12960072,19010 -75953,CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.41382486,5193 -75956,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1,0,0.13051979,18942 -75962,Cn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl,0,0.120373726,19717 -75968,CCOc1cc(C=O)ccc1OCC(=O)NC(C)(C)C,0,0.24473685,11285 -75990,COCCNC(=S)N1CCN(c2ccc(Cl)cc2)CC1,0,0.15968025,16806 -75992,Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(C=O)c(=O)n2c1,0,0.56678987,2537 -76023,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1,0,0.2738934,9859 -76063,COc1ccc(N2CCN(C(=S)NCc3ccc(C)cc3)CC2)cc1,0,0.33613428,7403 -76085,CC(=O)Nc1csc2ccccc12,0,0.24301107,11386 -76106,Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1,0,0.26807186,10121 -76113,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC(C)c1ccccc1,0,0.08473239,22125 -76115,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1,0,0.13725474,18455 -76119,CNS(=O)(=O)c1c(C)cc(C)c(N(C)S(=O)(=O)c2ccccc2)c1C,0,0.24633111,11198 -76124,COc1ccc(Br)cc1CNn1c(C)n[nH]c1=S,1,0.288831,9162 -76142,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1,0,0.5237626,3157 -76146,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0,0.07492667,22592 -76153,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.1332481,18748 -76189,CCOC(=O)N1CCN(C(=O)C(=O)NN)CC1,0,0.10450046,20928 -76209,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Cl)cc1,0,0.10996583,20546 -76229,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)s2)c1,0,0.31623107,8085 -76239,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1,0,0.17626613,15586 -76261,Cc1occc1-c1nnc(SCC(=O)N2CCCCC2)o1,0,0.08859396,21920 -76266,O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O,0,0.86297596,156 -76279,CCCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1,0,0.105607666,20849 -76296,CCOCCCNC(=S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1,0,0.85885715,175 -76298,CCCNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.17538261,15651 -76315,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccco2)C1=O,0,0.1621241,16632 -76337,c1ccc(C2=NNC(c3ccco3)=Nc3ccccc32)cc1,0,0.6718249,1342 -76340,CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.66901904,1373 -76355,COc1ccc(-n2nnnc2SCC(=O)NCc2cccs2)cc1,0,0.18444574,15039 -76368,CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.27931568,9586 -76437,Cc1nc2c(N=Nc3ccccc3F)c(N)nn2c(N)c1C#N,0,0.7539186,711 -76444,O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc3C2)c1,0,0.30123428,8668 -76450,CCOc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.24871743,11058 -76468,Cc1ccc(C(=O)N2CCOCC2)c(F)c1F,0,0.08959296,21853 -76488,CCn1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.09943171,21248 -76537,COC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.17406288,15758 -76538,CS(=O)(=O)Nc1ccccc1C(=O)NCCSCc1ccccc1,0,0.15840958,16895 -76542,Nc1nc2c([N+](=O)[O-])cccc2s1,0,0.27632028,9736 -76555,Cc1ccc(C(=O)NC(=S)NCc2cccnc2)c(C)c1,0,0.22026402,12673 -76561,CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.35706002,6752 -76566,CCNC(=S)/N=C(\N)Nc1nc(C)c2cc(C)ccc2n1,0,0.38777494,5844 -76584,CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1,0,0.18477032,15018 -76589,Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)c1,0,0.36702874,6443 -76608,S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1,0,0.3626282,6590 -76619,CC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1,0,0.57028955,2497 -76642,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)c1,0,0.34539446,7111 -76669,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2c1,0,0.55438894,2696 -76673,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.5235962,3162 -76705,CCOC(=O)C1(C)NC(c2ccc(OC)cc2OC)C2C(=O)N(CC)C(=O)C21,0,0.14193858,18147 -76726,COc1ccc(CCN2C(=O)CN=C2Nc2ccc(F)cc2)cc1OC,0,0.35573265,6793 -76745,COc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.38113523,6037 -76746,O=C(CCC(=O)NNC(=O)c1ccccc1[N+](=O)[O-])NCc1ccccc1,0,0.10298235,21024 -76748,Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1,0,0.640572,1642 -76749,CCN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.40852252,5301 -76756,Cc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,0,0.48197317,3849 -76758,CC(C)(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.3572945,6742 -76760,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1,0,0.7016004,1107 -76762,Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(C)s3)S2)cc1,0,0.81668866,355 -76771,CC(NC(=O)c1ccc(Br)cc1Br)c1ccccc1,0,0.3462377,7076 -76774,CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.19621852,14184 -76779,CC(C)CN(CC(C)C)C(=O)Nc1ccc(F)cc1F,0,0.18417916,15055 -76816,CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13988134,18273 -76819,O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.5040456,3488 -76824,CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.1492597,17578 -76830,Fc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.22951032,12135 -76870,COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1O,0,0.8588734,173 -76899,O=C1CCCN1CCCNC(=S)Nc1ccc(F)c(Cl)c1,0,0.15393218,17219 -76917,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccccc1,0,0.8575695,182 -76955,CC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,0,0.231251,12049 -76958,Cn1nnnc1SCCNCc1ccccc1OCc1ccc(F)cc1,0,0.40970746,5278 -76963,CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.14548776,17885 -76973,CCNC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,0,0.14103304,18198 -76977,COc1ccc2oc(-c3ccccc3[N+](=O)[O-])cc(=O)c2c1,1,0.61079735,1967 -76989,O=C(/C=C/c1cccs1)NC(=S)Nc1ccccc1,0,0.45213777,4387 -77004,COc1ccc(CC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1,0,0.15118667,17436 -77008,CC(C)(C)NC(=O)Nc1cccc(Cl)c1Cl,0,0.23785265,11676 -77018,CC1CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC(C)O1,0,0.50483537,3475 -77039,COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)c(OC)c1,0,0.1776177,15494 -77041,CCCCNC(=O)N1CCN(c2ccccc2OCC)CC1,0,0.19421647,14318 -77045,NC(=S)NNC(=S)Nc1ccccc1,0,0.21014823,13317 -77060,COc1cccc(NC(=O)Nc2cc(C)ccc2OC)c1,0,0.35307792,6859 -77082,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21,0,0.3158498,8100 -77095,COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.14777015,17721 -77100,C/C(=N\NC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1cccs1,0,0.2683762,10105 -77112,O=C1CSC(=Nc2ccccc2[N+](=O)[O-])N1,0,0.32000214,7961 -77150,Cc1ccc(OCC(=O)Nc2ccccc2F)cc1C,0,0.25129244,10918 -77166,Cn1nnnc1SCCNCc1ccccc1OCc1ccccc1Cl,0,0.41352576,5202 -77205,CSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.31978756,7970 -77209,FC(F)Oc1ccc(NC(=S)NCc2ccco2)cc1Cl,0,0.30969417,8342 -77216,CCCCNC(=O)N1CCN(c2ncccn2)CC1,0,0.14379974,18011 -77236,CC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12,0,0.6825511,1257 -77240,CCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13872223,18354 -77244,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21448627,13014 -77262,Cc1ccc(CN2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2CCO)o1,0,0.51068723,3375 -77297,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1,0,0.12799284,19143 -77305,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,0,0.2649701,10250 -77307,COc1ccc(NC(=O)Nc2ccccc2SC)cc1OC,0,0.18425271,15053 -77309,CC(=O)c1cccc(NC(=O)NC2CCCc3ccccc32)c1,0,0.33492324,7440 -77310,COC(=O)c1sccc1NC(=O)Nc1cccc(C(C)=O)c1,0,0.2619806,10397 -77322,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.72196287,928 -77341,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1,0,0.17254542,15872 -77346,NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.2723798,9933 -77367,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1,0,0.6562704,1476 -77377,COCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.6003726,2106 -77378,COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccc(OC)c(OC)c2)no1,0,0.11800947,19922 -77404,Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1,0,0.038950305,23391 -77417,COc1cccc(C(=O)OC2CCN(C)CC2)c1,0,0.19243042,14442 -77426,COc1ccc(OC)c(NC(=O)N2CCCC(C(=O)c3ccccc3OC)C2)c1,0,0.18739632,14813 -77428,CN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1nc(Cc2ccccc2)no1,0,0.38366494,5964 -77431,Cc1ccc(CN2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2CCO)o1,0,0.5377169,2956 -77456,CC(C)C[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(N)=O,0,0.09746481,21365 -77465,COCC1CCCCN1Cc1cn[nH]c1-c1ccc(OC)cc1OC,0,0.39051896,5763 -77487,COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.4250586,4935 -77500,COc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1,0,0.09238107,21688 -77501,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.17202929,15901 -77517,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.32955444,7619 -77518,Cc1cccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)c1,0,0.27305704,9903 -77545,COc1cccc(/C=C2/SC(=O)N(C)C2=O)c1OCc1ccc(C(=O)O)cc1,0,0.31432298,8153 -77557,CC(CC(=O)O)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14286214,18069 -77558,c1ccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)cc1,0,0.17580543,15616 -77573,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.14480929,17935 -77623,CCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)CC1,0,0.09233112,21690 -77624,CS(=O)(=O)N(CCC#N)Cc1ccc(C=O)o1,0,0.2374382,11689 -77629,CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C(C)C)s1,0,0.6038263,2065 -77646,CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12,0,0.37180158,6301 -77667,COc1ccc(OC)c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.292915,8986 -77677,COc1ccc(N(C(C)C(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1,0,0.60494554,2045 -77693,CSc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.16258405,16595 -77695,CCCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.24208748,11440 -77696,Cc1cc(C)nc(N(C#N)Cc2ccc([N+](=O)[O-])cc2)n1,0,0.44634283,4518 -77724,COC(=O)c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1,0,0.2746665,9816 -77733,CN(C)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.3883383,5828 -77744,COc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1,0,0.2249167,12392 -77750,Cc1ccc(SCCC(=O)NCc2ccncc2)cc1,0,0.2038427,13713 -77778,FC(F)(F)c1cccc(Cc2noc(CN3CCCC3)n2)c1,0,0.19308966,14397 -77799,Cc1cc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)nn1C,0,0.061972644,23055 -77834,CC(C)CN1CCN(Cc2c(F)cccc2Cl)CC1CCO,0,0.20632686,13580 -77905,COc1cc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc(OC)c1,0,0.10347303,20995 -77907,COc1cc(-c2nc(CN3CCCCC3CCNC(C)=O)c(C)o2)ccc1F,0,0.30549526,8512 -77913,Cc1c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cnn1C,0,0.2408875,11506 -77967,COc1cccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1,0,0.050818704,23293 -77972,CC(C)CN1CCN(Cc2ccc(F)cc2Cl)CC1CCO,0,0.26099965,10447 -77995,CC(=O)Nc1ccc2nc(CN3CCN(Cc4ccc(F)cc4)C(CCO)C3)ccc2c1,0,0.59883505,2131 -78005,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)Nc2ccc(F)cc2F)C1,0,0.14651987,17812 -78023,CC(C)=CCN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.23363118,11904 -78052,CC(C)c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]n1,0,0.29643974,8861 -78065,COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1F,0,0.2604204,10471 -78079,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccccc2)CC1,0,0.3822246,6007 -78087,COc1ccc(CC2(CO)CCN(Cc3cccc(OC)c3OC)CC2)cc1,0,0.46987948,4065 -78120,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2)c(C)n1,0,0.47903794,3897 -78135,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)on1,0,0.10929059,20583 -78143,CN(Cc1nc(-c2ccccc2)no1)C1CCOCC1,0,0.11965301,19773 -78158,O=C(NCc1ccccc1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.27313393,9900 -78170,CCN(CCn1cccn1)Cc1nc(-c2ccc(OC)cc2)no1,0,0.1642031,16469 -78171,COc1ccc(Cc2noc(CN(C)CCc3ccccc3)n2)cc1OC,0,0.23537649,11799 -78174,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2cccc(OCCO)c2)C1,0,0.3597523,6669 -78259,CC(C)N(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.17572695,15622 -78263,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)n[nH]1,0,0.11406342,20227 -78297,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cn(CC)nc2C)CC1,0,0.22755462,12234 -78321,COc1ccccc1C(=O)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.12575011,19309 -78398,COC(=O)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.124376416,19413 -78401,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)c(OC)c1,0,0.14760895,17737 -78413,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.20983964,13331 -78484,COc1ncccc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.12688819,19218 -78503,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCCO2)CC1,0,0.14616212,17840 -78505,Cc1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.23617871,11761 -78544,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1,0,0.1072985,20718 -78551,Cc1cc(C)n(CC(C)NC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.1517961,17383 -78555,CCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.49350408,3651 -78559,COc1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc(OC)c1,0,0.38429868,5943 -78611,CC(=O)c1ccc(NC(=O)N2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)cc1,0,0.14371656,18014 -78625,CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.28752428,9209 -78635,Cc1cnc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cn1,0,0.5533491,2709 -78637,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2CC)CC1,0,0.107016474,20739 -78744,OCCC1CN(C2CCN(c3ccccc3F)CC2)CCN1Cc1ccccc1,0,0.31485996,8134 -78784,CCOc1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)ccc1OC,0,0.32308853,7860 -78788,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CCOC)CC2,0,0.06601656,22939 -78832,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.09570006,21472 -78882,O=C(CCc1nnc(-c2ccccc2)o1)NCc1cc(F)ccc1F,0,0.11249087,20341 -78899,CSc1cccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c1,0,0.27414697,9842 -78908,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cc(F)ccc3OC)C2)CC1,0,0.11645386,20033 -78913,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(OC)c2)on1,0,0.1058588,20831 -78916,Cc1cc(C)n(CCN(C)c2nc3nonc3nc2N2CCCCC2)n1,0,0.36431965,6522 -78955,COCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.21044627,13298 -78957,OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccc2)CC1,0,0.42794618,4873 -79006,CCCn1cc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c(C)n1,0,0.29571792,8883 -79011,CC(C)CCNC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.080717385,22313 -79024,CC(C)N1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.22663149,12291 -79036,CCCc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n(C)n1,0,0.20921117,13377 -79046,COc1ccccc1C(=O)C1CCCN(C(=O)c2cc(CC(C)C)nc(C)n2)C1,0,0.23395874,11887 -79056,Cc1ccc(CN2CCN(CC(C)C)C(CCO)C2)s1,0,0.24736208,11140 -79061,CCn1ccnc1CN(C)Cc1cn[nH]c1-c1ccc(OC)c(F)c1,0,0.34039694,7260 -79124,O=C(CCc1nnc(COc2ccccc2)o1)NCc1ccccc1,0,0.14284967,18071 -79159,CC(C)CN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.21207899,13196 -79160,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)cc1OC,0,0.06489331,22968 -79195,Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1c1cccnc1,0,0.32281706,7874 -79238,OCCC1CN(C2CSCCSC2)CCN1Cc1ccccc1,0,0.28632945,9259 -79254,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)CC1,0,0.12859531,19099 -79332,CC(C)(O)C#Cc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1,0,0.6397129,1654 -79342,Clc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.36171582,6614 -79379,NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.12241071,19580 -79387,COc1cccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)c1OC,0,0.08683843,22015 -79409,COc1ccc(-c2[nH]ncc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cc1,0,0.48182878,3853 -79419,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.0833214,22192 -79430,COc1ccc(CC2(CO)CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.1648628,16418 -79435,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c1,0,0.11370928,20253 -79440,CCOc1ccccc1CN1CCC(CO)(CCOc2ccccc2)CC1,0,0.3946789,5652 -79448,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.10542922,20863 -79453,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCCCC2CO)CC1,0,0.16226664,16624 -79464,CSc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3SC)C2)cc1,0,0.21728155,12845 -79478,CSc1cccc(CN2CCN(Cc3ccccc3)C(CCO)C2)c1,0,0.3204161,7954 -79491,OCC1(CCCc2ccccc2)CCN(Cc2ccc(F)cc2)CC1,0,0.45903644,4261 -79510,CC(=O)NCCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.10908844,20597 -79523,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCCO1,0,0.115734026,20087 -79542,CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1,0,0.71009284,1031 -79551,c1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.12914364,19054 -79568,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cn(C)c3ccccc23)C1,1,0.3774903,6145 -79578,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)c(C)c3)N3CCC[C@@]23C1=O,0,0.31435233,8152 -79579,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)c1OC,0,0.12799212,19144 -79594,CC(C)CN1CCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1CCO,0,0.40043953,5517 -79612,Cc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)o1,0,0.40297553,5446 -79627,Cc1cc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)o1,0,0.21358311,13090 -79665,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCO,0,0.52853596,3089 -79694,CCN(Cc1ccncc1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.18087484,15284 -79739,Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.18171895,15226 -79757,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC=C(C)C)CC1,0,0.29905844,8768 -79767,COc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1OC,0,0.34137914,7226 -79770,COC(c1ccccc1)c1nnc(CCC(=O)NCCC(C)C)o1,0,0.065643154,22951 -79790,COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccncn2)c1,0,0.7192429,955 -79845,Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3cccc(C)c3)n2)cc1,0,0.46159488,4209 -79897,COCCOC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.6612365,1428 -79934,COc1ccc(-c2nn(-c3ccccc3)cc2CNCCN2CCOC2=O)c(F)c1,0,0.5139876,3323 -79946,CCN(CC)CCN(C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.110017106,20545 -79962,COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2,0,0.58311164,2332 -80042,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O,0,0.10097249,21162 -80054,O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc([N+](=O)[O-])o1,0,0.42434627,4949 -80058,COc1ccc(C)cc1S(=O)(=O)N1CCOCC1,0,0.16863225,16155 -80060,C/C(=N\Nc1nc(-c2ccccc2O)nc2ccccc12)c1ccccc1,0,0.87359667,127 -80063,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl,0,0.35064337,6941 -80064,C=CCn1c(O)c(N=O)c2cc(C)ccc21,0,0.32317892,7856 -80067,CCN(CC)Cc1oc(-c2ccccc2)cc1C(=O)O,0,0.16748124,16226 -80078,O=C(N/N=C/c1ccc[nH]1)c1ccccc1O,0,0.2984637,8790 -80080,O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1,0,0.36815622,6412 -80097,CC(C(=O)O)n1ncc2ccccc2c1=O,0,0.11220139,20359 -80102,CCOCCCNC(=O)c1c[nH]c2ccc(OCC)cc2c1=O,0,0.18765514,14797 -80115,COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.4916885,3686 -80122,CC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.12105559,19679 -80125,CC1(C(=O)O)COC(c2ccc(Cl)cc2)OC1,0,0.18615723,14914 -80131,CCOc1ccc(OCC)c(S(=O)(=O)N2CCOCC2)c1,0,0.16703078,16264 -80158,CC(Sc1nnc(COc2ccccc2)n1Cc1ccccc1)C(=O)O,0,0.15008816,17521 -80169,CCCc1nnc(SCC(=O)O)n1CC,0,0.0734774,22663 -80193,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1,0,0.24649131,11188 -80194,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccco2)cc1,0,0.07556442,22561 -80199,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.2260765,12326 -80210,CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.24528036,11255 -80240,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC,0,0.32885325,7644 -80275,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCCCO,0,0.16600269,16331 -80304,O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1470048,17780 -80312,Cc1cc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)ccc1Cl,0,0.30200264,8634 -80321,CCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,0,0.28854352,9173 -80369,Cc1nn(Cc2ccccc2)c(C)c1C(=O)O,0,0.15767947,16950 -80393,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1C,0,0.4433726,4583 -80420,CC(NC(=O)c1cccc(Br)c1)c1ccccc1,0,0.28237745,9422 -80421,CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1,0,0.3927971,5704 -80438,CC(=O)CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1,0,0.56542253,2559 -80442,CCCC(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.10188692,21098 -80444,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccccc1,0,0.21125367,13247 -80450,O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1,0,0.53669935,2972 -80451,CC(=O)Nc1cccc2c1C(=O)N(c1ccc(OC(C)=O)cc1)C2=O,0,0.26309797,10337 -80465,Cc1ccc2ncnc(NCCCCCC(=O)O)c2c1,0,0.23266998,11960 -80469,Clc1ccc(CN2C3=NCCCN3c3ccccc32)cc1Cl,1,0.6736672,1327 -80473,COc1cccc(C(=O)NC2CCCC2)c1,0,0.15212628,17364 -80482,COC(=O)c1cc(C(C)=O)c(C)[nH]c1=O,0,0.18201627,15194 -80496,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1,0,0.23899604,11612 -80503,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.119423844,19792 -80522,O=C(CCCl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.6771715,1307 -80555,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(N)=O)n2CC)cc1,0,0.09891369,21278 -80570,Oc1cccnc1CCc1ccccc1,0,0.24495038,11272 -80576,Oc1cccc(C(=S)N2CCCCC2)c1,0,0.2015363,13847 -80583,Cc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1,1,0.8942865,82 -80590,CCOc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.13633116,18524 -80594,CN(C)CCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.4360793,4723 -80599,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(N)=O)cc1,0,0.11930943,19805 -80605,COCC(=O)NC1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1,0,0.062745556,23029 -80614,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.11199148,20381 -80643,O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.33875468,7310 -80646,Cc1cc(C)cc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1,0,0.12895396,19071 -80649,COc1ccc(C=Nc2ccc3[nH]ncc3c2)c(O)c1,0,0.72562647,900 -80658,Cc1ccc(NC(=O)CSCC(=O)O)cc1,0,0.13990127,18271 -80683,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1,0,0.4122645,5226 -80691,O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16637476,16302 -80717,Cc1ccc(N2C(=O)SC(N(CC(=O)O)c3ccc(C)cc3)C2=O)cc1,0,0.1770727,15541 -80747,Cc1cc(C)c(S(=O)(=O)NCCc2ccccc2)c(C)c1,0,0.32243276,7890 -80752,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.2918521,9034 -80754,C/C(Cl)=C\Cn1c(O)c(N=O)c2ccccc21,0,0.4128862,5211 -80756,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.30623415,8479 -80757,O=C(O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.19724624,14103 -80771,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.35960236,6676 -80772,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccco2)c1OC,0,0.095118806,21513 -80801,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15044338,17491 -80815,COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.3869397,5863 -80820,CN(C)S(=O)(=O)Nc1ccccc1F,0,0.20271783,13773 -80824,CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1OC,0,0.16222408,16625 -80835,CCN(CC)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.22099604,12626 -80839,CS(=O)(=O)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.10557364,20850 -80865,CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1,0,0.17554447,15634 -80879,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.060169607,23099 -80887,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1,0,0.3061844,8481 -80901,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1,0,0.18872954,14705 -80916,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(C(=O)O)cc1,0,0.35765582,6735 -80924,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.06995205,22798 -81028,Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)nc1,0,0.3930187,5701 -81031,CC(Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C)C(=O)O,0,0.12290459,19532 -81083,Cc1ccc2[nH]c(=O)cc(C(=O)OC(C)C)c2c1,0,0.3153609,8116 -81104,CCc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.45002374,4430 -81118,CC(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.15039244,17497 -81120,O=C(O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O,0,0.1708178,15974 -81123,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.11598204,20069 -81134,CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC,0,0.4080503,5316 -81160,Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1,0,0.52683324,3109 -81161,Cc1ccc(C)c(OCCCC(=O)N2CCOCC2)c1,0,0.099475704,21241 -81201,O=[N+]([O-])c1cccc(Nc2nc(Cl)nc(Cl)n2)c1,0,0.56854594,2517 -81214,Cc1cccc(OCC(=O)NCC2CCCO2)c1C,0,0.11620345,20055 -81216,CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1,0,0.23758036,11685 -81240,Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1,0,0.628739,1772 -81242,CCOC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,0,0.5113814,3359 -81249,CCc1c(C)nc(SCC(=O)N2CCCCC2C)[nH]c1=O,0,0.1260477,19284 -81265,CC(C)CC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN,0,0.2260197,12330 -81269,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.29114577,9053 -81278,CCN(CC)S(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1,0,0.27950308,9577 -81281,Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)o1,0,0.7136504,1005 -81286,Cc1ccc2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.29210436,9019 -81290,Cc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1cccs1,0,0.33470392,7447 -81301,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccncc1,0,0.13053446,18941 -81340,CC(C)C/C(=N/O)c1cn(C)c2ccccc12,0,0.31868428,8005 -81343,COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1,0,0.6945695,1159 -81363,Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(C)o1,0,0.5291229,3074 -81365,O=C(O)Cn1c(=S)sc2ccccc21,0,0.17619756,15592 -81379,O=C(O)c1cccc(-n2cccc2/C=C\[N+](=O)[O-])c1,0,0.6303432,1755 -81399,C[N+](C)(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2706079,10020 -81406,COc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC,0,0.7129664,1014 -81421,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCO1,0,0.19465546,14290 -81479,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl,0,0.09186175,21714 -81486,Cc1ccc(C(=O)C(C)[n+]2cccc(C(N)=O)c2)cc1,0,0.105973676,20818 -81499,CS(=O)(=O)NCc1nnc(SCc2c(F)cccc2Cl)o1,0,0.13423708,18674 -81504,COCCNC(=O)CSCc1cc(C)cc(C)c1,0,0.12941188,19026 -81515,CCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.19031264,14601 -81538,CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,0,0.30210418,8628 -81540,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3O,0,0.4805938,3876 -81599,CNC(=O)Nc1ccc2nc(C)sc2c1,0,0.10679057,20748 -81643,Nc1cc[n+](CC(=O)Nc2ccccc2)cc1,0,0.21670392,12872 -81663,O=C(Nc1ccccc1F)c1cnccn1,0,0.17805079,15475 -81665,COc1ccc(CNC(=O)C2CCCN2)cc1OC,0,0.116064586,20063 -81698,Cc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1,0,0.30165863,8644 -81708,NNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.200413,13905 -81716,CCOc1ccc(/C=N/NC(=O)CC(=O)NCc2ccccc2)cc1,0,0.20366725,13726 -81723,COC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.13155083,18869 -81727,Cc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.29324043,8972 -81732,O=C(/C=C/c1c(F)cccc1Cl)Nc1nn[nH]n1,0,0.3012857,8664 -81737,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2c(F)cccc2Cl)cc1,0,0.18506598,14995 -81761,COC(=O)c1cccc(NC(=O)c2cccnc2C(=O)O)c1C,0,0.13851798,18370 -81777,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1cnccn1,0,0.28319472,9399 -81782,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1,0,0.30642557,8467 -81798,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.29066092,9073 -81804,Cc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.18900456,14687 -81809,CC(C)Oc1ccc(CSc2ncn[nH]2)cc1,0,0.25528207,10709 -81834,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1,0,0.52698016,3107 -81848,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1,0,0.24175267,11456 -81886,CCOC(=O)C1CCCN(CCC(=O)Nc2cc(C)cc(C)c2)C1,0,0.087684795,21971 -81887,O=C(Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1)Nc1ccccc1,0,0.21718736,12849 -81897,CN(C)c1ccc(C(=S)N2CCCCC2)cc1,0,0.20592725,13598 -81912,CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1,0,0.20639105,13574 -81913,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)cc2c1,0,0.3243405,7815 -81921,Cc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1,0,0.18763483,14798 -81923,COc1cc(SC)ccc1C(=O)N1CC(C)OC(C)C1,0,0.11768861,19945 -81964,CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1,0,0.54638886,2820 -81968,COc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.111534,20415 -81978,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1,0,0.31915554,7992 -81991,CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1,0,0.21853,12782 -82004,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NC(C)C(=O)O)cc2)cc1,0,0.10415403,20952 -82017,CC(=O)Nc1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.45098662,4409 -82027,COC(=O)c1ccc(COc2ccc(C=O)cc2OC)o1,0,0.4793613,3891 -82041,O=C(N/C(=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.06130104,23081 -82052,COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.33038896,7593 -82069,Cc1cc(C(=O)NCCN2CCOCC2)ccc1[N+](=O)[O-],0,0.13916892,18324 -82072,O=[N+]([O-])c1ccccc1-n1cnc2ccccc21,0,0.38951486,5795 -82086,NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.110021986,20542 -82100,O=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.17096375,15965 -82146,COc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.3581898,6727 -82149,O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.49971312,3562 -82154,O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1,0,0.5293896,3071 -82199,CCN(CC)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.51356494,3333 -82222,COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.14849766,17655 -82244,CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1,0,0.27230775,9938 -82247,O=C(NC(Cc1ccccc1)C(=O)O)c1ccco1,0,0.16149256,16678 -82257,Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O,0,0.6847194,1243 -82268,Nc1ccc(Cc2ccccn2)cc1,0,0.23013555,12097 -82289,Cc1cc(OCC(=O)Nc2nnc(C3CC3)s2)ccc1[N+](=O)[O-],0,0.1756171,15631 -82297,CCOC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.17504826,15681 -82342,CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.19122516,14537 -82363,Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.62320405,1840 -82374,COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.4237175,4963 -82382,COCCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.19121012,14540 -82409,Cc1cccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)c1,0,0.49998093,3557 -82435,COCCCNC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.3315188,7548 -82474,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2,0,0.27493754,9802 -82484,Cc1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.23425364,11867 -82498,O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.6318338,1733 -82526,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccc(O)cc1,0,0.4139859,5191 -82541,Cc1ccc2nsnc2c1NC(=O)CCl,0,0.87364286,126 -82546,COc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1,0,0.2205709,12654 -82587,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.07716492,22480 -82625,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1,0,0.26022515,10479 -82666,O=C(O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1,0,0.2354224,11797 -82675,O=C(O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.36050698,6643 -82688,CC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.17106645,15959 -82701,COc1cc(OC)c(OC)cc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1,1,0.6439267,1612 -82702,O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1,0,0.11440925,20198 -82715,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1)NCC1CCCO1,0,0.104378074,20939 -82729,O=C(NCc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1,0,0.22668976,12289 -82759,Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1,0,0.5439138,2851 -82771,CCC(CO)NCc1sccc1C,0,0.18441059,15042 -82774,CC(=O)Nc1nc(C)c(C(C)(C)C)s1,0,0.27044946,10029 -82793,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.32695115,7714 -82797,CC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,0,0.6787149,1292 -82799,CC(=O)NCCc1nc2ccccc2n1CCOc1ccc(C)cc1,0,0.37515205,6202 -82811,COc1ccccc1-n1cccc1C=O,0,0.2920008,9027 -82815,Cc1nnc(C)c2c(C)n(-c3ccccc3N)c(C)c12,0,0.5832377,2331 -82820,COc1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cn1,0,0.43059972,4816 -82838,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1,0,0.16715398,16252 -82848,Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21,1,0.5891606,2250 -82851,COC(=O)CSc1nc(N)nc(C)c1Cl,0,0.27458873,9820 -82859,O=C(O)c1nn2cc(CCO)cnc2c1Cl,0,0.1250246,19362 -82862,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.09563375,21478 -82867,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.0665178,22921 -82875,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.24383515,11332 -82878,Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1,0,0.3552218,6804 -82903,Fc1ccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)cc1,0,0.33848262,7321 -82909,COc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.11202759,20377 -82910,O=C(CCc1ccccc1)NNC(=O)c1ccc(Br)cc1,0,0.10944789,20570 -82920,O=C(N/N=C\c1ccc(OC(=O)c2ccco2)cc1)c1ccc(Cl)cc1,0,0.5725243,2469 -82941,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4Cl)ccc3n2C)CC1,0,0.31779656,8033 -82990,CCc1cccc(CC)c1NC(=O)Cn1c(-c2ccc(F)cc2)noc1=O,0,0.3119824,8247 -83043,COc1ccc(CC(=O)NC(C)C2COc3ccccc3O2)cc1OC,0,0.22950259,12137 -83050,Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.48091424,3870 -83097,Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.6537228,1501 -83105,COc1ccc(Cn2nnnc2CN2CCC(O)(c3ccccc3F)CC2)cc1,0,0.3265806,7727 -83109,COc1ccc(CCNC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1OC,0,0.09465743,21548 -83125,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(F)cc4)ccc3n2C)CC1,0,0.27568236,9769 -83132,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.2891205,9144 -83145,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.29279283,8993 -83158,O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCOCC1,0,0.35001904,6954 -83181,O=C(Cc1ccc(F)cc1)NCC1CCCO1,0,0.13783447,18413 -83190,Nc1ccc(N2CCCCC2)c2nonc12,0,0.35549033,6796 -83204,C=CCOc1ccccc1CNCCNC(=O)c1nonc1N,0,0.15934272,16824 -83207,Cn1nnnc1NCc1ccc(Cl)c(Cl)c1,0,0.22973354,12123 -83227,COc1ccc(Cc2nc(-c3cccnc3)no2)cc1OC,0,0.21315537,13124 -83241,Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.12924895,19042 -83244,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.33087197,7574 -83283,CCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.14631435,17829 -83289,CC(NC(=O)c1cc2ccccc2o1)c1ccccc1,0,0.30079567,8691 -83292,COc1ccc(N2CCN(C(=S)Nc3ccc(C)cc3)CC2)cc1,0,0.33090645,7572 -83300,Cc1ccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)cc1,0,0.3781317,6125 -83304,COc1ccc(N(C(=O)C2CSC(=O)C2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.30451396,8546 -83307,O=Cc1c(NCc2ccco2)nc2ccccn2c1=O,0,0.48822594,3740 -83312,CC1CCCN(C(=O)CSc2nc3ncccc3[nH]2)C1,0,0.09038159,21809 -83315,CN(C)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1,0,0.34127563,7231 -83317,CCNc1nc(NC(N)=S)nc(NC(C)(C)C)n1,0,0.27413917,9843 -83334,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)c(OC)c1,0,0.24678308,11170 -83337,CC(C)N(C(=O)CSc1nnc(CSc2ncccn2)n1C)C(C)C,0,0.08610389,22052 -83351,NC(N)=Nc1nc(-c2ccccc2)c2ccccc2n1,0,0.5713358,2490 -83378,COCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.09216749,21698 -83400,CCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.05678423,23172 -83404,Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CCCC3,0,0.69169253,1178 -83415,CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1OC,0,0.69698274,1144 -83434,CCOc1ccc2nc(NCCNC(=O)C(C)(C)C)c(C)cc2c1,0,0.63719267,1680 -83440,CC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C,0,0.6646795,1401 -83457,COc1cccc(OC)c1Nc1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.79093266,483 -83480,COCCOC(=O)c1c(C)oc2ccc(OS(C)(=O)=O)cc12,0,0.21446083,13018 -83482,CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1,0,0.37354466,6252 -83487,CC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1,0,0.3685562,6401 -83490,COc1ccc(C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.36887288,6390 -83506,COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(OC)c1OC,0,0.14152925,18171 -83521,CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.33064318,7582 -83576,Cc1cccn2c(=O)c(C=O)c(N3CC(C)OC(C)C3)nc12,0,0.47242483,4010 -83608,CCN(CC)c1ccc(/C=C(/C#N)C(=O)NC(C)C)o1,0,0.6134744,1939 -83618,CC(C)(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.5779035,2392 -83619,COc1ccc(OC)c(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.17047599,16001 -83621,CC(C)OCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.18337572,15095 -83659,COc1ccc(CNc2ccc(C)c(C)c2)cc1,0,0.48531663,3800 -83663,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1cnccn1,0,0.27527717,9789 -83683,CC(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.27229634,9941 -83712,CCc1c(C)nc2c(OC)cccc2c1Cl,0,0.6246235,1823 -83730,Cc1cn(-c2ccccc2)c(C)c1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.6263559,1800 -83754,COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1,0,0.8603919,168 -83758,Cc1cc(C)nc(Oc2ccc(Br)cc2Br)n1,0,0.5186653,3249 -83764,CC1(C)CC(=O)C(C=NCCN2CCNCC2)=C(O)C1,0,0.10709057,20734 -83782,Cc1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1,0,0.6233813,1839 -83808,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.15209776,17365 -83818,O=C(CC1N=C(Cc2ccccc2)NNC1=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.3735126,6254 -83821,CC(=O)Nc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.20968299,13343 -83855,COc1ccc(OC)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.16546275,16374 -83870,CCOC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.1270512,19209 -83887,O=[N+]([O-])c1ccc(Cc2ccncc2)cc1,0,0.280073,9540 -83896,CC1CN(C)C(C)C/C1=N/Oc1ccccc1[N+](=O)[O-],0,0.20638297,13576 -83913,CCOC(=O)CN1C2=NCCCN2c2ccccc21,0,0.1877798,14786 -83929,Cc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.12118563,19666 -83930,O=c1oc(-c2cccs2)nc2ccc(Cl)cc12,0,0.5802333,2358 -83931,COc1ccccc1Nc1nc(N)nc(CSc2nccn2C)n1,0,0.32796973,7673 -83934,Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1,0,0.4909456,3700 -83935,N/C(=N\OC(=O)c1ccccc1)c1cccnc1,0,0.17748214,15508 -83960,COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.21384297,13068 -83976,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.18473232,15021 -83978,CC(C)Cn1c(=O)oc2ccccc21,0,0.2679149,10126 -84003,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCc2ccccc2)n(C)c1=O,0,0.23956043,11581 -84009,COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.31424063,8157 -84020,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl,0,0.1774236,15514 -84035,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCOCC1,0,0.106768586,20750 -84066,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.3525333,6874 -84109,CCOCN(C(=O)Cn1cnc2ccccc21)c1c(C)cccc1CC,0,0.22324565,12491 -84115,C=CCOc1ccc(-c2n[nH]c(=S)o2)cc1,0,0.23805813,11664 -84127,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.23135075,12044 -84132,O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2,0,0.1045894,20922 -84139,Cc1ccc(NCc2ccncc2)c(Br)c1,0,0.18730478,14822 -84142,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1,0,0.13679941,18488 -84149,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.21932575,12736 -84175,S=c1[nH]nc(-c2ccco2)n1-c1ccc(Cl)cc1,0,0.34764454,7025 -84176,COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncccn3)cc2)c1,0,0.38480008,5919 -84217,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCO2)cc1,0,0.1500354,17527 -84228,COc1ccc(CC(=O)NNC(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1,0,0.19960062,13961 -84231,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1,0,0.4302334,4825 -84234,CCOc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.16617495,16316 -84311,CCOc1ccccc1Nc1nc(N)nc(CN2CCCCC2C)n1,0,0.4471697,4492 -84314,CCCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.3419322,7205 -84316,CC(C)(C)c1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.44682088,4497 -84319,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCOc1ccccc1,0,0.22856565,12189 -84333,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(OC)cc1,0,0.15454134,17174 -84337,CCCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.08889679,21895 -84352,OCCNCC(O)Cn1c2ccccc2c2ccccc21,0,0.51892024,3245 -84370,CCOC(=O)C(=O)N(Nc1ccccc1C)c1ccccc1C,0,0.32246357,7887 -84388,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1,0,0.24828751,11079 -84395,Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O,0,0.430658,4813 -84398,Cc1sc2ncn(-c3ccccc3)c(=O)c2c1C,0,0.45096454,4412 -84413,O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Cl,0,0.28737038,9215 -84429,COc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.1296034,19009 -84435,COc1ccc(OCC(=O)Nc2ccccc2Cl)cc1,0,0.26836783,10107 -84436,Cn1c(=O)n(Cc2ccc(Br)cc2)c2ccccc21,0,0.5103834,3380 -84473,COc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12,0,0.70839286,1047 -84478,CCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.22711803,12265 -84485,O=[N+]([O-])/C=C1/CCCCCN1,0,0.37451094,6221 -84500,Cc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1,0,0.2433217,11362 -84504,Cc1n(N)c2ccccc2[n+]1CC(=O)c1ccccc1,0,0.38995343,5783 -84520,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1,0,0.10943636,20572 -84540,CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.6296974,1762 -84564,CC(=O)c1ccccc1OCCOCCOCCOc1ccccc1C(C)=O,0,0.3105498,8297 -84579,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.37437946,6226 -84584,Cc1ccc(S(=O)(=O)CCSC(=N)N)cc1,1,0.27346218,9881 -84607,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,0,0.1211196,19671 -84614,CC(C)C(=O)NNC(=O)CN1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.16662031,16287 -84629,CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1,0,0.12317824,19511 -84632,Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1,0,0.47823122,3913 -84641,c1ccc(OCc2nc(-c3ccncc3)no2)cc1,0,0.22772036,12228 -84668,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)C(C)(C)C)CC3)cc21,0,0.20798208,13465 -84672,Cc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.64343476,1616 -84675,O=C(Nc1nccs1)c1cccc(NC(=O)C(F)(F)F)c1,0,0.2243765,12419 -84681,CCOCCn1c(CC)nc2ccccc21,0,0.13436887,18667 -84700,CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.47738206,3925 -84702,Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.2326416,11961 -84731,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16528007,16391 -84732,CCOC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.09536843,21492 -84762,CCN(CC)CCCNC(=S)Nc1ccc(Br)cc1,0,0.2225803,12524 -84775,COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1,0,0.3268227,7719 -84781,COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1,0,0.39208028,5727 -84794,CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C,0,0.18929604,14663 -84796,CCOc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.19930078,13982 -84808,CC(C)(C)c1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1,0,0.5344973,2999 -84809,O=c1oc2ccccc2c2c1nnn2CCO,0,0.22350822,12476 -84812,CCN(C(=O)c1ccc(Br)cc1)c1ccccc1,0,0.37058017,6333 -84818,COC(=O)C(=C/C(C)=C/c1cccnc1)C(=O)OC,1,0.6569138,1471 -84824,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.10594786,20822 -84879,Cc1nnc(N(C)C(=O)c2ccc3c(c2)OCO3)s1,0,0.2419585,11444 -84886,COc1ccc(N2CC(C(=O)N/N=C/c3cccs3)CC2=O)cc1,0,0.31590396,8098 -84892,COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,0,0.19699568,14125 -84919,COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1,0,0.5188963,3246 -84933,CCCn1nnnc1NCc1cc(Br)ccc1OC,0,0.26327628,10325 -84936,COc1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.21923758,12743 -84944,CCC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.11932705,19801 -84945,CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.13417521,18682 -84966,CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.19396318,14337 -84970,Cc1cc(N2CCN(c3ccccc3)CC2)n2ncnc2n1,0,0.23593323,11775 -84974,CCN=C1S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC,0,0.48412964,3819 -84978,COc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12,0,0.5545034,2693 -84987,COc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1,0,0.6454414,1591 -85025,Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.14265701,18087 -85055,CCCn1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21,0,0.29019922,9098 -85057,CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,0,0.5236607,3161 -85065,Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.27686805,9709 -85068,CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1,0,0.090513475,21798 -85075,C=C(C)Cn1c(-c2cccs2)n[nH]c1=S,0,0.1818508,15219 -85112,CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCOCC3)o2)cc1,0,0.32601944,7753 -85129,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cccc([N+](=O)[O-])c1,0,0.15318792,17272 -85136,CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3,0,0.49571908,3618 -85180,O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1,0,0.09499216,21523 -85181,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1,0,0.46110457,4219 -85191,COCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1,0,0.10861904,20630 -85197,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC,0,0.17997217,15351 -85215,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)cc2)NC(=O)N1,0,0.20618576,13587 -85220,Cc1cccn2cc(-c3ccc(F)cc3)cc12,0,0.4718688,4024 -85222,COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1OC,0,0.47147125,4031 -85234,COC(=O)C[N+](C)(C)C/C=C\c1ccccc1,0,0.3093999,8356 -85246,CCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Cl)cc2)n1,0,0.20738064,13503 -85257,CCOC(=O)C1(C)C=C(Nc2ccccc2)C(=O)N1c1ccccc1,0,0.28781873,9198 -85265,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(C)c2)CC1,0,0.095010795,21519 -85271,COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)o2)cc1,0,0.16472381,16433 -85278,Fc1ccccc1OCCSc1ncnc2nc[nH]c12,0,0.39813623,5567 -85291,Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.1477733,17720 -85309,CCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1,0,0.6706248,1358 -85310,O=C(O)c1cc2ncc(-c3[nH]ncc3[N+](=O)[O-])cn2n1,0,0.08001744,22344 -85328,O=C(COC(=O)c1ccncc1)c1ccc(Br)cc1,0,0.16626939,16311 -85350,COc1ccc(NC(=O)N2CCN(c3nc4ccccc4n3C(C)C)CC2)cc1,0,0.4457002,4536 -85351,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(C(C)C)C(C)C)c1,0,0.1277347,19162 -85383,CCCNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.13683231,18485 -85393,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.075206645,22580 -85396,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C,0,0.13422437,18678 -85397,CCCn1c(CCc2ccccc2)n[nH]c1=S,0,0.1871375,14838 -85410,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Cl)cc1,0,0.19592445,14205 -85413,CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCC1,1,0.26991397,10047 -85437,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC(C)(C)C,0,0.19474265,14283 -85452,CCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.68394184,1248 -85466,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.21430519,13032 -85477,O=[N+]([O-])c1ccc(Nc2ccccc2F)nc1,0,0.28941423,9125 -85478,O=C(COC(=O)c1cccnc1)Nc1ccc2c(c1)OCO2,0,0.092110194,21701 -85485,CC(C)C(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.11892909,19844 -85510,CC(C)CCn1nnnc1CN1CCN(c2ccccc2)CC1,0,0.10473348,20914 -85540,COCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.11289821,20304 -85544,CC(=O)Nc1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.22118531,12610 -85551,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C,0,0.12871908,19090 -85569,COCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.16971694,16066 -85588,Cc1ccc(NC(=O)CCn2nnc3ccccc32)c(C)c1,0,0.18767323,14794 -85593,CCC(C)(C)n1nnnc1CN1CCN(c2ccc(OC)cc2)CC1,0,0.1624113,16611 -85602,O=C(CN1CCCC1)Nc1ccc(F)cc1,0,0.16052786,16756 -85614,CCC(=O)Nc1ccc2c(c1)ncn2C,0,0.20283732,13767 -85624,CCc1nnc(NC(=O)C2CCCO2)s1,0,0.22096255,12630 -85625,Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br,0,0.43361354,4769 -85694,CC(C)n1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.5557264,2672 -85700,CCOC(=O)CNC(=O)c1ccc2[nH]c3ccccc3c2c1,0,0.21555582,12947 -85717,Cc1cccc(C(=O)Nc2nnc(COc3ccccc3)s2)c1,0,0.34493902,7119 -85720,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1,0,0.111479364,20419 -85724,CC(Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O,0,0.12370123,19470 -85744,Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12,0,0.3956091,5627 -85754,CC1CCCCC1NCc1cccc([N+](=O)[O-])c1,0,0.2361078,11765 -85758,O=C(/C=C/c1ccco1)Nc1cccnc1,0,0.44433174,4564 -85760,CNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.19992979,13937 -85791,CC(=O)Nc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,0,0.1825297,15157 -85792,CC(=O)C1=C(O)C(=O)N(CCO)C1c1ccccc1,0,0.10738796,20712 -85825,O=C1CC(c2ccccc2)CN1C(=O)c1cccnc1,0,0.21478146,12992 -85828,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.2232441,12492 -85834,COc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.1252822,19343 -85861,COc1ccc(NC(=S)NC2CC3CCCC(C2)N3C2CC2)cc1,0,0.27715257,9697 -85865,CC(C)CCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1091733,20590 -85871,COc1ccc(NC2SC(=O)N(C)C2=O)cc1,0,0.26758698,10144 -85872,COCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.37100452,6320 -85891,CC1=NC(C)(C)Cc2cc(C)c(C)cc21,0,0.4263946,4906 -85907,CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.19415237,14323 -85922,C[n+]1ccc(C(=O)NCCC[N+](C)(C)C)cc1/C=N/O,0,0.19602777,14189 -85940,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccn1,0,0.14252746,18097 -85964,CCc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1,0,0.36354595,6553 -85978,CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.23320018,11928 -85985,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.2379524,11670 -85988,COc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.40311813,5442 -85992,O=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.6970414,1143 -86001,Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(F)cc1,0,0.23016292,12096 -86011,Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.2909859,9061 -86022,CNC(=O)CCC(=O)Nc1ccc(C)cc1,0,0.10110063,21154 -86030,COCCSc1ccccc1C(=O)NCc1cccnc1,0,0.15681152,17014 -86034,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(NC(C)=O)C1=O,0,0.23776484,11678 -86062,COc1ccccc1CC(=O)NNC(=O)c1cccs1,0,0.124205254,19424 -86079,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1,0,0.16324371,16546 -86083,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)C=C1,0,0.15431052,17191 -86085,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)NCCO,0,0.3748312,6212 -86101,NC1=NC(=O)C(Cc2ccccc2)S1,0,0.21767633,12828 -86123,CCNc1nc(NC(C)CC)nc(ON=C(C)C)n1,0,0.1304756,18947 -86131,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1,0,0.35725805,6744 -86142,CC(C)c1ccc(-c2nnn(CCC#N)n2)cc1,0,0.22963715,12128 -86149,CCCCC(CC)c1nnc(NC(=O)c2cccs2)s1,0,0.19659282,14157 -86157,OCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.6909859,1184 -86185,CCc1nnnn1-c1ccc([N+](=O)[O-])cc1C,0,0.47961214,3890 -86195,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1cccs1,0,0.09162216,21728 -86206,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,0,0.22350614,12477 -86211,COc1ccc(/C=N/Nc2nc(N)cc(Cl)n2)cc1OC,0,0.5867969,2281 -86212,COc1ccc(CCNC(=O)CSc2nc(C)cc(C)n2)cc1OC,0,0.11653856,20024 -86216,CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1CC2,0,0.27065217,10018 -86262,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,0,0.36869904,6395 -86269,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)C)cc1,0,0.2744887,9827 -86270,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc([N+](=O)[O-])c1,0,0.19808388,14059 -86275,Cc1ccc2c(c1)nnn2C1CCN(C(=O)Nc2ccccc2C)CC1,0,0.1915651,14507 -86278,O=C(Nc1ccc(F)cc1F)N1CCC(c2nc3ccccc3o2)CC1,0,0.31678635,8063 -86281,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.38523486,5907 -86285,COc1ccc(CCNCC(=O)N2C(C)CCCC2C)cc1OC,0,0.15781668,16943 -86320,CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.26186252,10404 -86348,Cc1c(N)cc[n+](CC(=O)c2ccccc2)c1C,0,0.35292253,6864 -86360,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC=O,0,0.25022668,10969 -86361,Cc1cccc(NC2=NC(C)(C)N=C(N)N2)c1,0,0.25272033,10828 -86362,Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.2143873,13022 -86380,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F,0,0.040902518,23383 -86402,Cc1cc(NC(=O)CSCc2ccccc2C)no1,0,0.1533791,17253 -86406,COc1ccc(N=C2SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1,0,0.20967714,13345 -86407,Cc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.41075537,5262 -86420,Clc1ccccc1-c1ncc2ccccn12,0,0.3974643,5579 -86433,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1,0,0.109869815,20551 -86439,CCOc1ccc(C(C)=O)cc1CSC(=N)N,0,0.15747264,16971 -86455,Cc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.2979951,8802 -86485,Cc1c(-c2csc(N)n2)cnn1C,0,0.22853093,12191 -86486,CN1CCN(c2ccc(F)cc2N)CC1,0,0.23005092,12103 -86492,CN(CCOC(=O)c1ccc2c(c1)OCO2)C(C)(C)C,0,0.18921122,14670 -86508,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.25396845,10768 -86512,Cc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1,0,0.21857737,12776 -86544,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1,0,0.2291455,12157 -86568,O=Cc1ccc(-c2ccc(F)cc2)o1,0,0.53949004,2928 -86575,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(C)cc2)n1,0,0.10676901,20749 -86576,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.19275115,14421 -86579,Cc1cccc(C(=O)OC(C)CN2CCN(C)CC2)c1,0,0.19324027,14390 -86580,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.1929379,14410 -86585,COc1ccc(Cl)cc1NC(=O)CN1CCCCCC1,0,0.20940773,13361 -86593,CC(Cl)C(=O)c1c[nH]c2ccccc12,0,0.25452128,10738 -86595,NC(Cc1ccccc1)Cc1ccccc1,0,0.36051548,6642 -86599,C=CCn1c(-c2ccccc2OCC)n[nH]c1=S,0,0.26618254,10200 -86609,O=Cc1ccc(Oc2ncccn2)cc1,0,0.32774526,7683 -86610,COCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1,1,0.67155415,1348 -86612,CCC(=NCCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O,0,0.2966789,8853 -86617,Nc1nc(-c2ccc3c(c2)CCO3)cs1,0,0.3376775,7347 -86622,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.41632304,5126 -86625,CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16603974,16328 -86657,CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCOC,0,0.029878614,23421 -86659,COc1ccc(/C(=N\O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.5368787,2967 -86662,Cc1ccc(-c2cn3cc(C)ccc3n2)cc1,0,0.5321461,3029 -86677,CCc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.16953747,16077 -86684,O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,1,0.687283,1222 -86687,CN(C)c1ccc(C=O)o1,0,0.3857211,5891 -86699,N/C(=N\OC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1,0,0.26435786,10272 -86706,CCOC(=O)C(CC)C1=NC(C)(C)Cc2ccccc21,0,0.20130023,13861 -86713,CC1=NC(C)(C)Cc2c(C)cccc21,0,0.27875987,9619 -86715,CC(C)Nc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.2484424,11073 -86730,CCn1c(C(C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.1841698,15056 -86747,CCC(C)NC(=O)C(=O)NCC1CCCN1CC,0,0.053743903,23236 -86778,CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F,0,0.094273865,21568 -86795,CC(Cc1c[nH]c2ccccc12)NC(=O)OCCCl,0,0.53952986,2927 -86811,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.94895303,16 -86820,CC(=O)N(C)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.2532783,10797 -86822,COc1ccc(CNc2nc(-c3cccnc3)nn2S(C)(=O)=O)cc1,0,0.22313806,12497 -86842,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.077796146,22452 -86854,COc1ccc(NC(C)=O)c(C)c1,0,0.15247215,17336 -86862,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccncc2)c([N+](=O)[O-])c1,0,0.11375282,20250 -86867,COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1,0,0.13354228,18726 -86884,CCC(C(=O)NCc1ccccc1OC)c1ccccc1,0,0.31468287,8140 -86885,COc1ccc(NC(=S)Nc2ccccc2)c(OC)c1,0,0.3236694,7840 -86890,CCOC(=O)c1ccc(NNC(=O)CC)c([N+](=O)[O-])c1,0,0.24050273,11533 -86899,COc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.2379741,11668 -86901,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.16497509,16411 -86921,Cn1cnc2cc(NCc3cccs3)ccc21,0,0.39075303,5760 -86960,Cc1occc1C(=O)NNC(=O)c1ccccc1F,0,0.16579764,16346 -86961,COc1ccccc1OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.13154227,18872 -86962,O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1,0,0.3631637,6570 -86987,Cc1cccc(C(=O)O/N=C2/CC(C)N(C)CC2C)c1,0,0.16464458,16441 -87006,CNC(=O)CSc1nc(SC)ns1,0,0.14788096,17709 -87023,Cc1ccc2cccnc2c1N,0,0.4595148,4251 -87040,Clc1ccc(Cn2cnc3ccccc32)cc1,0,0.4935474,3649 -87049,CC(C)c1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.46864706,4096 -87074,COC(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1,0,0.35726526,6743 -87077,Cc1cc(C(=O)N(NC(=O)C(C)C)c2ccccc2)cs1,0,0.19530748,14250 -87080,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccsc1,0,0.36899486,6384 -87084,CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,1,0.3792301,6088 -87088,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2cccnc2)cc1,0,0.23257464,11966 -87098,COc1cc2cc(C)c3nnc(SCC(=O)Nc4cc(C)on4)n3c2cc1OC,0,0.57932854,2370 -87099,O=Cc1cn(Cc2ccccc2F)c2ccccc12,0,0.5373936,2959 -87108,COc1ccccc1NC(=O)NCc1ccco1,0,0.18271916,15138 -87118,Cc1ccccc1C(=O)NNC(=O)CCc1ccccc1,0,0.14426145,17973 -87119,CCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1,0,0.37074292,6326 -87143,COC(=O)CSc1nc(NC(C)(C)C)nc(N(C)C)n1,0,0.20711619,13518 -87166,C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(Cl)c(Cl)c1,0,0.647746,1566 -87169,CC(=O)N1CCOCCOCCN(C(C)=O)CCOCC1,0,0.076855235,22493 -87172,CCOC(=O)/C(C#N)=C/c1cccc(F)c1,0,0.28998125,9109 -87179,CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12,0,0.33246583,7516 -87193,Clc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.41902253,5071 -87222,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.1493024,17575 -87241,O=C(O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.24939944,11012 -87257,CC(C)N(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C)C(C)C,0,0.13043582,18955 -87258,COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1,0,0.6856123,1235 -87269,CCCCC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.29390073,8944 -87318,C=CC#CC1(O)CC(C)N(C)CC1C,0,0.33866853,7311 -87330,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccccn2)c1,0,0.39604676,5612 -87369,Cc1nn(C)cc1S(=O)(=O)N1CCCC(C(=O)O)C1,0,0.10355239,20988 -87376,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.28002715,9542 -87379,CC1(C)C2CCC1(C(=O)O)c1nc3ccccc3nc12,0,0.25403515,10761 -87384,Cc1ccc(-c2nnnn2-c2ccc(C)cc2)cc1,0,0.44494474,4550 -87393,COc1ccc(N/C(=N/P(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1,0,0.12237442,19586 -87398,C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.36023605,6655 -87433,C/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C,0,0.717775,969 -87435,C=CCC(c1ccccc1)N(C(C)=O)c1ccco1,0,0.26540467,10231 -87457,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1ccccc1,0,0.12262234,19560 -87498,CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.2350706,11814 -87530,Cc1ccc2nc(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1,1,0.79152715,478 -87569,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.33288634,7500 -87575,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C,0,0.073881894,22642 -87584,COCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)NC2CCCCC2)cc1,0,0.4053458,5380 -87608,COc1ccccc1NC(=O)CCSc1nnc(-c2ccncc2)o1,0,0.08407687,22158 -87618,N#Cc1c(-n2cccc2C=O)sc2c1CCCC2,0,0.6530668,1504 -87635,CN(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.24742925,11136 -87648,COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C,0,0.08654399,22029 -87651,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1,0,0.23428798,11859 -87655,O=C(NCCCCc1ccccc1)c1ccccc1Cl,0,0.17894469,15420 -87671,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.28808218,9191 -87679,Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C,0,0.50799197,3423 -87735,CN(C)C(=O)CCSc1nnc(-c2ccncc2)o1,0,0.063907884,22993 -87741,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccncc1,0,0.1684208,16166 -87777,COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.17452772,15727 -87792,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2ccccn2)c1,0,0.21082117,13272 -87794,CC1CC(C)(C)Nc2ccc(N=O)cc21,1,0.2134222,13105 -87806,CCOc1cccc(NC(=O)/C(C#N)=C/c2cccnc2)c1,0,0.53255916,3021 -87828,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1OC,0,0.5858002,2296 -87835,Cc1ccc(-n2cnnn2)cc1Cl,0,0.21104681,13261 -87842,CCn1c(CC(=O)Nc2ccc(C)cc2)n[nH]c1=S,0,0.18048735,15315 -87873,O=C(NCc1ccco1)c1ccc(-c2ccccc2Cl)o1,0,0.34750172,7030 -87902,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)cc1,0,0.53249764,3024 -87924,CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,1,0.8365816,257 -87930,COc1ccccc1/C=N/NC(=O)c1ccccc1Cl,0,0.43918163,4657 -87970,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCN(c2ccccc2)CC1,0,0.103888005,20965 -87976,COc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1,0,0.76275384,646 -87992,COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1nc(C)cc1C,0,0.76461667,631 -87997,CCCCN(CC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.576593,2417 -88004,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(OC)cc2)cc1,0,0.34263113,7184 -88006,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccccc2)cc1,0,0.39226645,5721 -88009,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(Br)cc1,0,0.18164901,15234 -88024,COC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.3085712,8389 -88027,CC(C)OCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.43021697,4827 -88036,COc1ccc(CCNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1OC,0,0.080849215,22308 -88040,Cc1cccn2c(Nc3ccccc3)c(-c3ccccn3)nc12,0,0.7274935,885 -88047,CCCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1,0,0.30699325,8445 -88049,Cc1ccn2c(Nc3ccccc3C)c(-c3cccnc3)nc2c1,0,0.66842455,1380 -88055,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.40237087,5460 -88060,CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.33791578,7339 -88063,CC1CC(C)CN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.089665785,21847 -88065,COc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.59150887,2219 -88070,Cc1nn(CCCC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-],0,0.22205417,12554 -88071,Cc1cccc(NC2=C(Cl)C(=O)OC2OC(C)C)c1,0,0.4995199,3563 -88088,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)c(OC)c1,0,0.40783098,5324 -88096,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.26478302,10256 -88115,Cc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.21552303,12949 -88148,Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12,0,0.49150142,3690 -88154,Cc1ccc(SCC(=O)NN=C2CCN(C)CC2)cc1,0,0.13330422,18743 -88173,Cc1c(Cl)cccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.27785844,9655 -88239,CC(/C=C/c1ccccc1)=N\NC(=O)c1cc(C)[nH]n1,0,0.5405839,2907 -88256,CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O,0,0.22729279,12248 -88258,CN1CCC(=NNC(=O)COc2ccc(Cl)cc2)CC1,0,0.18638857,14895 -88275,Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1F,0,0.22057141,12653 -88276,Cc1nonc1OCCNCCNc1ccccc1[N+](=O)[O-],0,0.2359533,11773 -88287,CN1CCC(=NNC(=O)C(=O)Nc2ccc(F)cc2)CC1,0,0.14525035,17904 -88290,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.107765116,20692 -88297,COc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1,0,0.5061994,3453 -88301,C/C(=N\N=C1\NC(=O)CS1)c1cccs1,0,0.27991682,9553 -88338,CCOC(=O)c1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.29765436,8816 -88369,Fc1ccc(-c2cc(C(F)(F)F)n3ncnc3n2)cc1,0,0.44107917,4626 -88385,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Cl)cc1,0,0.17540257,15649 -88388,CC(=O)c1ccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)cc1,0,0.07138,22747 -88394,COc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.08541102,22088 -88400,O=C(CCOc1ccccc1)Nc1ccccc1[N+](=O)[O-],0,0.17565624,15627 -88416,COC(CNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)OC,0,0.1361589,18537 -88427,CC(C)COC(=O)c1ccccc1OC(=O)c1ccncc1,0,0.18267022,15144 -88437,CCOC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.26000166,10492 -88442,COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.14178719,18157 -88449,COc1ccc(Br)cc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.0786917,22413 -88459,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.37319463,6263 -88466,Cc1nn(CCCC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-],0,0.11749749,19964 -88482,CN1CCC(=NNC(=O)C(=O)Nc2ccccc2F)CC1,0,0.13546336,18592 -88495,CCOC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,0,0.26546028,10228 -88498,Cc1cccc(N=C2NC(=O)c3cc([N+](=O)[O-])ccc32)c1,0,0.49803028,3582 -88511,O=C1CSC(=Nc2ccccc2)N1Cc1ccccc1,0,0.5104794,3378 -88541,COc1cc(NC(=O)C(=O)NCCN2CCNCC2)c(OC)cc1Cl,0,0.15393749,17218 -88543,C#CCNc1ccc([N+](=O)[O-])cc1,0,0.23351537,11911 -88549,CCOc1ccc(CN(C)CCc2ccccn2)cc1,0,0.23838598,11649 -88554,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,0,0.187264,14824 -88561,CCc1ccccc1NC1=CC(=O)CC(C)(C)C1,0,0.14701208,17779 -88597,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.09633023,21434 -88614,CC(=O)NC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1,0,0.17134225,15945 -88631,Cc1ccc(NC(=O)C(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.22226888,12539 -88636,CN(C)c1ccc(/C=N/NC(=O)CCCO)cc1,0,0.28881183,9163 -88643,Cc1ccoc1C(=O)N1CCCCC1C(=O)O,0,0.12777904,19160 -88656,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.24487859,11275 -88667,Cc1cc(NC(=S)Nc2cccnc2)ccc1Br,0,0.3321509,7527 -88680,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.07945828,22370 -88691,COC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,0,0.2798045,9558 -88693,CN(C)c1nc(C#N)nc(N(C)C)n1,0,0.2744787,9829 -88702,COc1cc(C(=O)NCc2cc(C)nc3ccccc23)cc(OC)c1OC,0,0.6288723,1771 -88712,O=C(C[n+]1cccc(/C=N/O)c1)N1CCCc2ccccc21,0,0.22066778,12648 -88716,C#CC[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O,0,0.39332774,5691 -88742,Cc1ccc(NC(=O)c2oc3ccccc3c2C)c([N+](=O)[O-])c1,0,0.5191437,3238 -88751,O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccccc1,0,0.22913311,12158 -88815,Cc1ccc2c(ccc(=S)n2C)c1,0,0.34370306,7155 -88857,O=C1c2ccccc2C(=O)C1(CO)c1ccccc1,0,0.4647171,4162 -88861,COc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1,0,0.24733141,11141 -88894,Cc1ccc(OCCSc2nc(N)cc(N)n2)cc1,0,0.48967913,3720 -88899,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2)c1C#N,0,0.57674724,2413 -88913,O=C(N/N=C\c1ccc(F)cc1)c1ccc(F)cc1,0,0.4428225,4596 -88917,Cc1ccc(COc2ccc(/C=N/NC(=O)CN3CCCCC3)cc2)cc1,0,0.44358492,4581 -88986,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)CC1,0,0.03524294,23408 -88988,CCn1cc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.2428285,11405 -89000,CCCCCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.4893622,3723 -89014,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccc(Br)cc1,0,0.14021859,18252 -89021,CCC/C=N/NC(=O)c1cccc(Br)c1,0,0.31767333,8036 -89025,CCn1c(=O)cc(OCC(=O)NCCc2cccc(C)c2)c2ccccc21,0,0.16129503,16700 -89031,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1cccc(F)c1,0,0.33496535,7439 -89058,Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2,0,0.42996567,4839 -89062,Cc1cc(CNC(=O)COc2ccc(F)cc2F)c2ccccc2n1,0,0.5592022,2629 -89074,CCc1ccccc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.031058539,23418 -89097,COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1OC,0,0.4229642,4987 -89143,Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1,0,0.38936374,5799 -89168,CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F,0,0.29383236,8946 -89201,COc1ccc(NC(=S)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1Cl,0,0.055388268,23210 -89206,COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F,0,0.22311181,12499 -89214,O=C(Nn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.25032,10965 -89230,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccccc1,0,0.063152835,23018 -89241,COc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1,0,0.5071602,3439 -89275,Cc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-],0,0.203906,13709 -89282,N#Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.115436524,20114 -89295,CC(=O)Oc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1,0,0.26444703,10270 -89299,COc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.6633767,1411 -89302,CN(C)CCCN(C(=O)c1ccco1)c1nc2c(F)cc(F)cc2s1,0,0.45472905,4339 -89306,Cc1ccccc1NCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.51895595,3242 -89327,COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccsc3c2=O)cc1,0,0.3928531,5702 -89342,Cc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.47050843,4052 -89354,Cc1ccc(-c2cc(C(=O)N/N=C/C(Br)=C/c3ccccc3)n[nH]2)o1,1,0.88197577,111 -89381,COc1cccc2cc(C(C)=O)oc12,0,0.22470702,12402 -89408,N#Cc1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.63970035,1656 -89416,COC(=O)c1ccccc1NC(=O)NCc1c(C)nn(C)c1C,0,0.17455803,15723 -89425,COc1ccc(CCCC(=O)N/N=C/c2ccccc2OC)cc1,0,0.45899603,4262 -89426,CCCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.18547502,14957 -89451,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cccc(F)c4)c3C2=O)CC1,0,0.15465258,17169 -89457,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccc(F)cc1,0,0.20637383,13577 -89477,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2OC)CC1,0,0.07979267,22357 -89502,Cc1ccc2nc(-c3cccnc3)c(Nc3ccccc3C)n2c1,0,0.6827721,1255 -89507,O=C(CCSCc1ccccc1F)NCc1cccs1,0,0.17942032,15391 -89512,COc1ccc(N2C(=O)CSC2c2ccccc2[N+](=O)[O-])cc1,0,0.39317644,5696 -89515,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1c(F)cccc1F,0,0.16928187,16093 -89517,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1,0,0.14480978,17934 -89541,CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.17971365,15369 -89561,CCOc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OCC,0,0.32593578,7758 -89582,C=CC[N+]1(C)C2CCC1CC(O)C2,0,0.4111966,5247 -89605,COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(=S)[nH]c32)c1,0,0.5391057,2936 -89628,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCC4(CC3)OCCO4)n2)cc1,0,0.13251191,18807 -89656,COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F,0,0.17530926,15658 -89667,CC(c1cccs1)N(Cc1ccco1)C(=S)Nc1ccc(F)c(Cl)c1,0,0.40856954,5300 -89690,CC(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1,0,0.80472386,407 -89706,COc1ccc(CCN2CC(C(=O)NCCc3ccc(C)cc3)CC2=O)cc1OC,0,0.11036794,20517 -89726,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1,1,0.54982483,2772 -89775,COc1ccccc1Nc1nc2ccccc2n2cnnc12,0,0.5772307,2404 -89818,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.21310163,13127 -89852,CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.16777718,16203 -89855,Cc1ccc(-c2nnc(Cc3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.29220697,9013 -89879,COc1ccccc1CNC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.13578266,18565 -89880,CCCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.19583043,14210 -89897,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1,0,0.12118918,19665 -89911,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc(OC)c1OC,0,0.41907477,5068 -89914,Cc1ccc(-c2nc3ncccn3c2Nc2ccccc2C)o1,0,0.4432106,4586 -89923,COc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.36394498,6540 -89935,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCc1ccc(F)cc1Cl,0,0.6729796,1333 -89947,Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(Br)cn23)cc1,0,0.8610802,164 -89980,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.13005373,18975 -90032,COC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)CC1,0,0.10030539,21194 -90045,COc1ccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c(OC)c1,0,0.3015414,8651 -90054,COc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,0,0.598776,2133 -90063,COc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.27863517,9622 -90065,CCOC(=O)CNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.17485309,15702 -90072,CCCNc1cc(C)oc(=O)c1C(=O)CC,0,0.22591557,12337 -90086,Cc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.13395146,18700 -90093,CC(C)CCNCC(=O)NC(c1ccccc1)c1ccccc1,0,0.25602224,10674 -90107,Clc1nc2c(-c3ccccc3)nnn2c2ccccc12,1,0.7945249,461 -90119,CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.4999907,3555 -90148,O=C(NCc1ccccc1)C(=O)Nc1nccs1,0,0.12842868,19109 -90149,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1,0,0.1559372,17077 -90178,CC(=O)Nc1ccc(NC(=O)C(C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.2819533,9445 -90183,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c2ncccc12,0,0.37072864,6328 -90191,Cc1cc(=O)n2[nH]c(C)cc2n1,0,0.18813126,14761 -90196,CN(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1,0,0.9395154,25 -90199,Cc1ccc(OCCCCn2cnc3ccccc32)cc1,0,0.52604395,3125 -90208,COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,0,0.6821864,1260 -90218,COc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC,0,0.18097305,15280 -90230,Cc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1,0,0.34340245,7165 -90241,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.17759304,15496 -90274,CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CC1,0,0.17863436,15441 -90288,CCCCN(CC)CCCNC(=O)c1csc2c1CCCCC2,0,0.21995367,12689 -90305,CC1Nc2ccccc2C(=O)N1NS(C)(=O)=O,0,0.18373524,15077 -90330,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CC(c2ccc(F)cc2)=NO1,0,0.5767516,2412 -90332,CCn1c(=O)c2cc(C(=O)NC(C)C)sc2c2ccccc21,0,0.51206714,3345 -90348,COc1ccc(/C=C/C(=O)Nc2cccnc2)cc1OC,0,0.27589354,9760 -90350,CCC(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.28223398,9433 -90387,NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.12960745,19007 -90391,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(Cl)cc2)cc1OC,0,0.17083254,15972 -90392,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.15829645,16901 -90409,CC(=O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.33666638,7379 -90428,Cc1ccc(CNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.25164342,10898 -90435,O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nccs1,0,0.2277445,12225 -90438,COc1cc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc(OC)c1OC,0,0.18225774,15177 -90448,COc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1,0,0.28247893,9418 -90452,Cc1ccccc1Nc1c(F)c(F)c(F)c(F)c1C(=O)O,0,0.3517722,6903 -90515,C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S,0,0.63109136,1741 -90525,CCOc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1OCC,0,0.6097285,1980 -90538,Cc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.5067428,3449 -90540,CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1,0,0.67045784,1360 -90564,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c1,0,0.12807861,19137 -90593,CCOCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.080574825,22321 -90622,CC(C)CC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl,0,0.27046773,10027 -90634,Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1,0,0.3455714,7102 -90645,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1,0,0.25167134,10894 -90650,COc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C,0,0.11391112,20238 -90653,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.2079137,13470 -90656,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.30044153,8705 -90671,O=C(NCc1ccccc1Cl)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.260148,10486 -90689,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)NC(C)C,0,0.13622649,18531 -90693,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(F)cc1,0,0.06743221,22891 -90696,COc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.082095146,22250 -90703,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C,0,0.15013017,17516 -90713,CN(C)c1ccc(CNC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.23076376,12068 -90718,CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.20395564,13705 -90766,O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1,0,0.79925126,438 -90792,CCCCN(c1ccccc1)S(=O)(=O)c1cccc2cccnc12,0,0.38274968,5996 -90797,COc1cc2c(cc1OC)C(C(=O)NC(C)C)C1CCCCN1C2=O,0,0.23923929,11602 -90807,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.15067957,17476 -90809,COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.0701318,22791 -90820,Cc1ccc(NC(=O)Cn2cccc2)cc1,0,0.18367803,15081 -90823,O=C1c2cccnc2C(Nc2ccc(F)c(Cl)c2)N1Cc1cccs1,0,0.38941854,5798 -90835,COCCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.27238855,9932 -90841,S=C(Nc1ccccc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.12781367,19155 -90847,COCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.22934693,12147 -90889,COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.10570747,20843 -90897,Cc1ccc(CNC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.38052443,6057 -90899,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1,0,0.33199665,7533 -90903,Cc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1,0,0.20600767,13594 -90920,COCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.12504558,19359 -90942,CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(C)cc21,0,0.5635684,2574 -90954,Cc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1,1,0.5930793,2195 -90957,COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)c1,0,0.5976013,2146 -90964,O=C(CCn1cnnn1)Nc1ccc(F)cc1,0,0.15829143,16903 -90984,CCOC(=O)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(CC)CC)n1,0,0.23940113,11594 -90998,O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2,0,0.22576734,12348 -91010,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21,0,0.14122647,18190 -91019,CCOc1ccc(C(CC(=O)O)NC(=O)CCCOc2ccc(Cl)cc2C)cc1,0,0.2859202,9278 -91056,Cc1ccc(C)c(Cn2cnc3c(oc4ccccc43)c2=O)c1,0,0.42794934,4872 -91082,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccs1,0,0.13495395,18625 -91098,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccccc12,0,0.18889692,14694 -91114,COc1ccc(CNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.2835359,9383 -91123,CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.2810311,9493 -91124,Cc1ccc(CNC(=O)CSCc2ccccc2F)cc1,0,0.28855088,9172 -91125,O=C(CCSCc1ccccc1F)NCCc1ccccc1,0,0.20290357,13761 -91140,COc1c(F)c(F)c(C(=O)O)c(Nc2cccc(C)c2)c1F,0,0.3696343,6367 -91173,O=C(O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.2155614,12946 -91180,CCC(C)(C)NC(=O)CCn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.21474917,12995 -91183,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1,0,0.084733985,22124 -91190,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1ccccc1F,0,0.040262315,23388 -91207,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13465075,18646 -91217,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1C,0,0.13812774,18398 -91233,COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)c1,1,0.86549556,150 -91234,Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(F)cc1,1,0.871886,132 -91266,CCCS(=O)(=O)N1CCC(C(=O)NCCC(C)C)CC1,0,0.14194508,18144 -91271,Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C)CC4)ncnc32)cc1,1,0.81401134,369 -91286,CCCCN(CC)C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(C)c1,0,0.47020212,4057 -91290,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(OC)c(OC)c3)ccc21,0,0.11195862,20384 -91295,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2)CC1,0,0.23496607,11818 -91300,O=C(CCn1c(=S)oc2ccccc21)Nc1ccc(F)cc1,0,0.35393888,6847 -91302,CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.18015061,15335 -91314,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2C)c1,0,0.10059784,21183 -91323,Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.37126392,6314 -91325,S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1,0,0.23267287,11959 -91332,Fc1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(F)c2)cc1,0,0.6494492,1542 -91347,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3n[nH]c(C)c3c2=N)cc1,0,0.8484385,210 -91376,COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.16880584,16134 -91402,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.09244946,21683 -91406,CC(C)CN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.06934543,22822 -91415,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.14211656,18133 -91416,COc1ccccc1-n1ccnc1SCC(=O)NC1CCCC1,0,0.111770496,20396 -91430,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.114825256,20163 -91440,CCOCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.19935822,13980 -91445,CCCS(=O)(=O)N1CCCC(C(=O)NCC(OC)OC)C1,0,0.10727074,20719 -91463,CCOCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.2880257,9193 -91466,COc1ccc(-c2noc(CCC(=O)NCCc3cccc(C)c3)n2)cc1,0,0.2261689,12317 -91495,COc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.6308254,1745 -91510,Clc1ccc2nncn2n1,0,0.19078101,14568 -91514,CC(C)c1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.18196778,15202 -91515,COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1,0,0.32609817,7747 -91532,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C)cc(C)c2)CC1,0,0.1340606,18694 -91542,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)c1,0,0.25672534,10645 -91545,Cc1sc(NC(=O)CCCC(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.43876365,4666 -91552,Cc1cccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1,0,0.57644886,2419 -91567,CCOc1cccc(/C=C/C(=O)O)c1,0,0.18665802,14871 -91585,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,0,0.11044913,20509 -91587,COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(=O)[nH]2)CC1,0,0.23010918,12100 -91594,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCC1,0,0.16972786,16062 -91596,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Br)c2)cc1,0,0.18913323,14678 -91598,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,1,0.17609791,15597 -91609,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.19379328,14350 -91623,COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.51290095,3337 -91628,CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.234307,11858 -91632,CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1,0,0.4279544,4871 -91650,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1,0,0.17137991,15941 -91654,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N=C2S1,0,0.8055224,399 -91663,Cc1cc(C)cc(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.15829545,16902 -91670,NC(=O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.43469742,4746 -91702,O=[N+]([O-])c1ccc(N=NNc2ccccc2)cc1,0,0.40167746,5478 -91703,COc1ccc(CCN=Cc2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1OC,0,0.19890702,14008 -91709,CC(=O)NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl,0,0.3609591,6630 -91715,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCO,0,0.31116349,8281 -91739,Cc1c(C=O)c(=O)n(-c2ccccc2)n1C,0,0.31164137,8261 -91742,CCOCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,0,0.6025993,2082 -91744,CC(C)(C)NC(=O)C[n+]1ccc(C(N)=O)cc1,0,0.08904515,21886 -91794,CSc1cccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c1,0,0.28712824,9227 -91804,O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO,0,0.35489035,6812 -91810,Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C,0,0.6488194,1550 -91822,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)C(C)C,0,0.13434167,18670 -91828,O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.33554694,7422 -91832,Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1,0,0.3683252,6410 -91846,COC(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C,0,0.3514163,6918 -91870,COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.53610986,2979 -91897,O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1ccccc1O,0,0.63605464,1693 -91902,COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.08883589,21900 -91909,CN(C)CCNC(=O)c1scc2c1CCCC2,0,0.20459661,13671 -91950,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2Cl)cc1OC,0,0.5265581,3116 -91951,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2C)cc1OC,0,0.35934192,6685 -91959,COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12,1,0.35310274,6858 -91991,Cc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1,1,0.72419465,912 -92001,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.21838245,12788 -92007,COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1O,0,0.76486015,628 -92011,CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1,0,0.6717388,1343 -92024,CCOc1ccc(NC(=S)N(CCOC)C(C)c2cccnc2)cc1,0,0.24730164,11144 -92027,O=C(O)c1ccccc1C(=O)NCCc1ccc(Cl)cc1,0,0.16249931,16607 -92043,CCN(CC)CCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1,0,0.27614185,9747 -92048,O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccccc1Cl,0,0.33093798,7570 -92049,CCOC(=O)c1c[nH]c2nc(C)ccc2c1=O,0,0.27158338,9967 -92066,CCCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.10601781,20814 -92078,COC(=O)CSCC(=O)Nc1nnc(-c2ccccc2C)s1,0,0.18122311,15264 -92089,O=C(NCCn1ccc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.2745712,9821 -92090,O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccs1,0,0.7372803,821 -92093,O=C(NCCc1csc(-c2ccccc2)n1)c1ccco1,0,0.2872147,9220 -92094,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1,0,0.4738592,3991 -92101,CCC(C(=O)OCn1nnc2ccccc2c1=O)c1ccccc1,0,0.18586658,14930 -92112,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl,0,0.23674317,11726 -92119,Cc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.1450529,17923 -92142,Cc1ccc(-c2nc(C=Nc3ccc(O)cc3)c(O)o2)cc1,1,0.73823524,809 -92144,CC(c1ccccn1)N(Cc1ccco1)C(=S)Nc1cccc(F)c1,0,0.28621876,9262 -92148,Cn1c(=NC(=O)C(C)(C)C)sc2cccc(F)c21,0,0.26421404,10281 -92157,CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(OC)cc2)s1,0,0.23209824,11991 -92187,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.16514407,16399 -92191,NC(=O)CSc1cn(Cc2ccccc2)c2ccccc12,0,0.33740953,7362 -92205,Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCCO2,0,0.82759,296 -92210,CCOc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc21,0,0.16906163,16108 -92217,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCCCC1,0,0.21669114,12873 -92221,CC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.47811788,3916 -92226,CCCS(=O)(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.2085351,13419 -92253,COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.21380481,13072 -92261,Cc1c(NC(=O)c2ccc(Cl)nc2)cccc1-c1nc2cccnc2s1,0,0.8201334,336 -92274,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16190676,16652 -92284,COc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1,0,0.24304418,11382 -92296,Cc1cc(C)cc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.72686374,889 -92312,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12,1,0.4065019,5356 -92320,COc1ccccc1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.23613359,11763 -92349,CCn1c(=NC(=O)COc2ccccc2)sc2cccc(F)c21,0,0.47141355,4034 -92366,COc1ccccc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.34188685,7208 -92374,COc1ccccc1-c1nnc(NC(=O)C(C)Sc2nncn2C)s1,0,0.22897427,12165 -92410,Cc1ccc(CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.45904478,4260 -92431,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21)C(C)C,0,0.112073086,20371 -92460,Cc1cc(C)c2sc(N)nc2c1,0,0.31259972,8220 -92475,CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)nc12,0,0.5984756,2135 -92481,Cc1nnsc1C(=O)Nc1cccc(Cl)c1,0,0.26402557,10292 -92491,CCOc1ccccc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.54192996,2884 -92507,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1,0,0.7610169,657 -92508,Cc1ccc2nc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)sc2c1,0,0.66598356,1397 -92568,Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.17394622,15767 -92570,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18689881,14854 -92576,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16071211,16742 -92593,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.18260632,15151 -92628,CC(=O)Nc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.18068792,15290 -92636,CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)cc1,0,0.25807542,10579 -92643,O=C(O)c1cc(Br)ccn1,0,0.07180385,22732 -92655,CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(Br)cc2s1,0,0.50619245,3455 -92667,Fc1cccc(Cl)c1CSc1ccc(-c2cccnc2)nn1,1,0.24752493,11129 -92671,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.05555717,23206 -92676,Cc1ccccc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.44771802,4477 -92679,COc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1,0,0.872097,129 -92682,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccco3)sc2c1,0,0.49830028,3579 -92696,Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1,0,0.70513374,1073 -92697,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(OC)c(OC)c2)cc1C,0,0.1469584,17790 -92709,Cc1cccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,0,0.100700654,21177 -92713,CCOc1ccc(N(C(=O)C2CCCO2)C2C=CS(=O)(=O)C2)cc1,0,0.21649364,12888 -92721,COC(=O)C1=C(C)N(C)C(=S)NC1c1c(OC)ccc2ccccc12,0,0.5259075,3128 -92745,CC1CCN(CC(O)COC2CC(C)CCC2C(C)C)CC1,0,0.3548477,6813 -92746,CCCC(=O)Nc1c(C(=O)OCC)oc2ccccc12,0,0.19861643,14026 -92756,CCOC(CNc1ncnc2c1cnn2C)OCC,0,0.19628063,14182 -92758,O=C(O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S,0,0.5904723,2237 -92763,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)s1,0,0.5384586,2943 -92770,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.6263357,1801 -92779,O=C(CSc1nnc2ccc(-c3ccccc3)nn12)NCC1CCCO1,0,0.097068034,21387 -92787,Cc1cccc(NC(=O)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1,0,0.14441052,17957 -92793,COc1cc(/C=C\C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.30104345,8682 -92794,Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1C,0,0.32284164,7872 -92795,Cc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.2919889,9028 -92811,CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.4919378,3679 -92812,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1ccccn1,0,0.22700818,12271 -92829,COC(=O)c1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1,0,0.5053419,3468 -92839,Cc1nc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)o1,0,0.31411472,8162 -92844,CNC(=O)CSc1nccn1Cc1ccc(Cl)cc1,0,0.17084129,15971 -92850,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1OC,0,0.059931,23102 -92904,C=CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.25760546,10601 -92907,O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1,0,0.18311048,15110 -92914,COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)cccc3F)nc12,1,0.50926465,3402 -92945,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1733691,15814 -92962,Cn1c(=NC(=O)COc2ccccc2)sc2ccccc21,0,0.29481745,8911 -92973,CCOC(=O)CSc1nc(-c2ccccc2)ns1,0,0.3089003,8375 -92985,CCCCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,0,0.21737881,12838 -92995,CCn1c(-c2ccccc2)csc1=Nc1ccc(O)cc1,0,0.70494866,1074 -93013,Cc1cccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)c1,0,0.16415171,16473 -93014,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1,0,0.29091194,9063 -93025,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N,1,0.61666423,1904 -93052,COc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC,0,0.17245471,15880 -93061,O=C(CSc1ccc(-c2ccccc2)nn1)NCC1CCCO1,0,0.13811891,18399 -93094,O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1,0,0.18333922,15098 -93097,O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1,0,0.25374195,10779 -93138,O=C(NCc1ccccc1Cl)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.17465863,15717 -93146,CCOP(=O)(OCC)C(NC(C)=O)C(=O)c1ccccc1,0,0.16891508,16120 -93181,CC(CO)NCC12CC3CC(CC(C3)C1)C2,0,0.4087262,5294 -93201,NC(=O)CSc1nccn1Cc1ccc(Cl)cc1,0,0.18844429,14730 -93242,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1,0,0.19396847,14334 -93283,Cc1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1,0,0.34286273,7175 -93289,O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl,0,0.40699345,5346 -93300,Cc1cccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c1,0,0.18618038,14911 -93317,c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.21281055,13139 -93364,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.19971614,13953 -93365,O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1,0,0.18654558,14881 -93368,Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.27904087,9604 -93371,COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.21204837,13199 -93382,NC(=S)N/N=C/c1ccc(-c2ccccc2)o1,1,0.49273878,3661 -93403,Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)ccc1F,1,0.18920794,14672 -93430,Cc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.21056212,13287 -93437,Cc1ccccc1NC(=S)NC(C)C(c1ccccc1)N1CCN(C)CC1,0,0.15401334,17209 -93449,CCSc1ccc(-c2ccc(C)cc2)nn1,0,0.26948366,10061 -93466,CC1SC(C)C(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.10620408,20797 -93490,Cc1ccn2cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.27686283,9710 -93562,CCc1ccc(S(=O)(=O)NCCc2cn3ccc(C)cc3n2)s1,0,0.13953896,18302 -93568,CCC(=O)NNc1nc2c(F)cc(F)cc2s1,0,0.4440743,4572 -93579,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.18394615,15069 -93608,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.5667156,2541 -93620,CCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.24187838,11449 -93646,C/[N+]([O-])=C\CC(=O)c1ccc(-c2ccccc2)cc1,0,0.50949585,3396 -93700,COc1cc(N)c(Cl)cc1Cl,0,0.4436631,4577 -93703,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,0,0.3844878,5936 -93720,CCCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,0,0.55273193,2720 -93753,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cccs1,0,0.40486842,5394 -93759,CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1,0,0.8126773,373 -93763,CN(C)c1nnnn1Cc1ccccc1,0,0.20706797,13522 -93764,CCCNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.20527188,13630 -93765,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.27324808,9893 -93783,COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC)cc1,0,0.17975959,15368 -93788,Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O,0,0.6240068,1833 -93808,O=C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.15740597,16976 -93822,N#Cc1cccc(C#N)c1N1CCC(C#N)CC1,0,0.19753459,14094 -93855,O=C(Nc1c(F)cc(F)cc1F)c1cccn(Cc2ccccc2)c1=O,0,0.29881662,8777 -93869,OCCNc1nc2nonc2nc1NCCO,0,0.28116772,9489 -93870,COCCOc1cc(N)c(Cl)cc1Cl,0,0.47108623,4045 -93872,O=C(O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.41187918,5232 -93884,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC,1,0.23691638,11718 -93896,COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1,0,0.319001,7996 -93901,CCOC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.21846539,12786 -93906,O=S(=O)(NCc1cccc(C(F)(F)F)c1)NCc1ccccc1F,0,0.35858342,6710 -93925,COC(=O)c1cc(Cl)cc(Cl)c1OS(=O)(=O)N(C)C,0,0.39278424,5706 -93944,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.5778139,2393 -93945,COc1cnc(-c2ccccn2)[nH]c1=O,0,0.20867611,13406 -93951,O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.17535226,15654 -93955,CC1=C(C#N)C(c2ccccc2O)C(C#N)=C(C)N1,0,0.55042434,2762 -93983,CN(C)c1ccc(C(=O)N2CCCC2)cc1,0,0.12924458,19044 -93996,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.16877097,16141 -94006,O=C(O)c1ccc2c(c1)CCC2,0,0.095325425,21496 -94027,Cn1nnnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14439394,17958 -94034,Nc1cncc(C(=O)O)c1,0,0.078561634,22421 -94038,COc1ccc(/C=C/C2=NNC(=O)CC2)cc1,0,0.71367043,1004 -94047,COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.17817771,15469 -94058,COC(=O)c1ccc(-n2ccnc2)cc1,0,0.2209342,12633 -94071,CC(=O)c1cn(C)c(=O)[nH]c1=O,0,0.13166887,18857 -94105,CS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.4447403,4556 -94132,O=C(Nc1ccccc1)c1csc(-c2ccccc2)n1,0,0.47522366,3972 -94134,CC(C)Sc1ccc(C(=O)Nc2ccc(F)cc2F)cn1,0,0.25664994,10648 -94137,COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1,0,0.29912636,8764 -94148,Cn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,0,0.092518054,21679 -94150,O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ncn[nH]1,0,0.40122107,5493 -94151,Cc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1,0,0.12881762,19080 -94152,CC(C)(C)c1ccc(COn2ccnc2)cc1,0,0.3743005,6230 -94177,Brc1ccc(-c2cnco2)cc1,0,0.28462258,9331 -94178,COc1cnc(-c2ccccn2)nc1Sc1ccccc1,0,0.5687641,2512 -94179,CNC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.36984858,6358 -94184,C=CCNC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.20154679,13846 -94191,O=C(Nc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.17348255,15806 -94194,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCc1ccco1,0,0.37431586,6229 -94205,CN(C(=O)CS(=O)(=O)c1cccc(Cl)c1)c1ccccc1,0,0.2516562,10897 -94219,Clc1cccc(Cc2ccc(Cl)nn2)c1,0,0.3234671,7844 -94221,C/[N+]([O-])=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12,0,0.8709629,134 -94242,CNc1ncc(C(=O)c2ccc(F)cc2)s1,0,0.33652526,7383 -94246,Cn1cc(C(=O)NCCCC(=O)NCc2ccccc2)c(C(F)(F)F)n1,0,0.1324372,18810 -94262,NC(=O)NOCc1c(F)cccc1Cl,0,0.15394853,17217 -94283,O=C(c1ccccc1)c1cnc(-c2ccccc2)s1,0,0.49234977,3669 -94290,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.22615597,12319 -94304,Cc1ccc(COc2ccc(C(=O)NN)cc2)cc1,0,0.37610877,6188 -94330,COc1ccc(-c2ccc3ccccc3n2)cc1OC,0,0.6320259,1732 -94374,O=Cc1ccccc1-n1cncn1,0,0.2820689,9441 -94381,Cc1occc(=O)c1OCc1ccccc1,0,0.28634003,9258 -94418,C=CCN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.39535713,5631 -94432,COC(=O)c1sccc1NC(=O)COc1ccc(C)cc1,0,0.1587493,16870 -94440,COc1ccc(OCC(N)=O)cc1,0,0.12084231,19696 -94469,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.16449584,16449 -94476,Nc1nc(C(F)(F)F)c(Br)c(=O)n1N,0,0.27489164,9805 -94484,COc1ccc(CNC(=O)c2ccc[nH]2)cc1,0,0.14391053,18007 -94517,COc1ccc(CCN2C(=O)CC(C(C)c3ccccc3)C2=O)cc1OC,0,0.18046194,15320 -94522,C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.16415711,16471 -94530,CCOc1cc(C(=O)Nc2ncn[nH]2)cc(OCC)c1OCC,0,0.3468179,7048 -94555,COC(=O)Cc1c(O)ccn(Cc2ccc(OC)c(OC)c2)c1=O,0,0.16305117,16559 -94561,COC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,0,0.10248922,21053 -94566,N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccccc2)cc1,0,0.2797996,9559 -94572,S=c1[nH]c2ccccc2o1,0,0.22646329,12302 -94615,O=C1c2ccccc2C(=O)N1OCc1ccccc1[N+](=O)[O-],0,0.3091004,8367 -94621,CN(C)/C=C/C(=O)c1ccncc1,0,0.65508693,1492 -94622,COc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1,0,0.4700746,4062 -94644,COc1ccc(NC(=O)c2sccc2OS(=O)(=O)N(C)C)cc1,0,0.25554383,10698 -94673,Cc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(F)cc1)=N2,0,0.5915701,2217 -94696,C/C(=N/OC(=O)c1c(-c2ccccc2Cl)noc1C)c1cnccn1,0,0.36980858,6360 -94699,O=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1,0,0.11965152,19774 -94730,NC(=O)NCc1ccccc1Cl,0,0.13703047,18469 -94736,CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,0,0.4613609,4212 -94749,CC(C)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.29446462,8923 -94757,Cc1cc(OCC(=O)O)n2cc(-c3ccccc3)nc2n1,0,0.20892712,13392 -94761,N#CC(c1ccc(Cl)nn1)c1c(F)cccc1Cl,0,0.3406867,7245 -94785,Nc1ncc2c(n1)-c1ccccc1CC2,0,0.50059247,3547 -94803,COC(=O)c1ccc2nc(-c3cccc(N)c3)cn2c1,0,0.38352042,5969 -94811,COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C,1,0.2685486,10102 -94819,CCN(CC)C(=O)C(=O)c1cccn1-c1ccc(C#N)cc1,0,0.10775025,20693 -94826,CCCCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.18009543,15339 -94837,CCOc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.37681836,6163 -94848,C#CC(C)(C)NC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.39113718,5750 -94855,CNC(=S)NNC(=O)c1cccn(Cc2ccccc2)c1=O,0,0.20910007,13379 -94858,Cc1ccc(COc2ccsc2C(=O)NN)cc1,0,0.4024954,5456 -94897,Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C,0,0.4708436,4050 -94923,CN(C)C(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.2390287,11611 -94930,COC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.1701457,16026 -94934,CN(C)/C=C1\NC(=S)N(c2ccc(Cl)cc2)C1=O,0,0.53255594,3023 -94986,NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.80921316,385 -94989,COc1ccnc(Oc2ccccc2)c1C(N)=O,0,0.17409313,15756 -95023,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1,0,0.27192146,9958 -95029,CCNc1nc(Oc2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.57664037,2416 -95049,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1,0,0.33751276,7355 -95066,O=C(N1CCCC1)C(F)(F)Oc1ccc(F)cc1,0,0.15080555,17466 -95080,CCOC(=O)n1c(=O)n(Cc2cccc(F)c2)c2ccccc21,0,0.30035374,8707 -95105,CCOc1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.4288203,4856 -95113,Cc1cc(-c2ccccc2)nc(N(C)C)c1S(C)(=O)=O,0,0.4110429,5249 -95120,CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccc(C)cc2)CC1(C)C,0,0.1702473,16020 -95123,COc1ccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.13290083,18771 -95124,COCCNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.2098278,13332 -95130,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2cccc(F)c2)CC1,0,0.19147985,14514 -95137,C/C(=C\C(=O)c1sccc1Cl)N(C)C,0,0.44419855,4568 -95142,CC(=O)c1cnc(Nc2cccc(Cl)c2Cl)s1,0,0.540706,2905 -95150,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,0,0.39017332,5779 -95166,Cc1ccc(NC(=O)O/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.4854493,3796 -95188,CCc1nc(C#N)c(C#N)[nH]1,0,0.2807391,9509 -95198,COc1ccc(-c2cc(CS(=O)(=O)c3ccccc3)on2)cc1,0,0.5644763,2568 -95245,O=C1CCCc2ccccc2N1Cc1ccccc1,0,0.3451949,7114 -95250,Nc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.35822073,6725 -95262,CCOC(=O)CN1C(=O)CS/C1=N\n1cnnc1,0,0.10821863,20655 -95269,Cc1ccc(-c2nc3ccccc3nc2Cl)cc1,0,0.6808083,1273 -95291,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)c1C,0,0.35579023,6789 -95303,Brc1ccc(COn2ccnc2)cc1,0,0.22472267,12400 -95307,Clc1ccc(Cn2ccc(C3CC3)n2)cc1,0,0.40675107,5350 -95319,C=CCNC(=S)Nc1cccc2[nH]ncc12,0,0.20173194,13839 -95335,COc1ccc(-c2nc3ccccc3n2OC(C)C(=O)O)cc1,0,0.34821576,7009 -95344,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)NCc1ccccc1,0,0.102487594,21054 -95358,CC(=O)Nc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1Cl,0,0.2362599,11754 -95360,Cc1noc(NC(=O)c2cccc(Cl)c2Cl)c1C#N,0,0.47679445,3938 -95389,COc1ccc(C(=O)/C(=C\N(C)C)n2nc(C)cc2C)cc1,0,0.44044358,4639 -95395,Cc1cccc(NNC(N)=S)c1C,0,0.24029899,11547 -95400,CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cc1F,0,0.5969438,2155 -95405,COC(=O)Cc1ccc(O)c(N)c1,0,0.22284038,12514 -95407,CCOC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.18126936,15262 -95413,Cc1cc(-c2ccc(Br)s2)nc(-n2cccc2)n1,0,0.6424444,1624 -95436,CC(=O)Nc1ccc(C2CN(C)CC2C(=O)c2ccc(Cl)cc2)cc1,0,0.29903054,8770 -95456,NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.22465731,12409 -95458,COc1ccccc1CNC(=O)C1(NC(=O)Nc2ccc(C)cc2)CCCCC1,0,0.22241466,12534 -95461,COC(=O)Cc1c(O)ccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.28326136,9395 -95462,CCCN=Cc1ccc(O)cc1,0,0.32618892,7740 -95486,COc1ccc(Cl)cc1NC(=O)CN1CCCC1,0,0.19042602,14590 -95496,COC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2,0,0.34930086,6973 -95506,O=C(O)CNc1ncccc1[N+](=O)[O-],0,0.1537726,17226 -95511,Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1,0,0.27039418,10032 -95532,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.28135794,9478 -95541,NC(=S)Nc1ccc2cc[nH]c2c1,0,0.18134543,15261 -95556,CCCN1CC(O)=C(C#N)C1=O,0,0.21311654,13125 -95562,COc1nc2ccccc2nc1OC,0,0.3312347,7560 -95583,COc1cccc(-c2n[nH]c3c2CCC3)c1,0,0.36291775,6577 -95599,Cc1ccc(-n2nc(C(=O)O)c(O)cc2=O)cc1,0,0.15890472,16858 -95605,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccccc1Cl,0,0.27554864,9775 -95606,COc1ccc(C(C#N)c2ccc(=O)[nH]n2)cc1,0,0.2218952,12564 -95610,O=C(O)CSC(C(=O)Nc1ccc(Br)cc1)c1ccccc1,0,0.1899608,14628 -95614,O=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.14443931,17956 -95624,CNC(=O)c1cc2cc(Br)ccc2s1,0,0.30672106,8454 -95638,COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1,0,0.5105229,3377 -95653,CCOCCOC(=O)c1ccc(-n2cnc(C)n2)nc1,0,0.14755966,17742 -95656,Cc1ccc2c(=O)oc(N(C)C)nc2c1,0,0.26395538,10297 -95658,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.28583458,9283 -95661,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1,0,0.09482521,21538 -95662,COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.12030829,19720 -95698,FC(F)(F)c1cc(Cl)c2nnc(C(F)(F)Cl)n2c1,0,0.36048958,6644 -95700,CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1,1,0.86913604,141 -95714,CCc1nnc2cccc(Cl)n12,0,0.1800077,15347 -95731,Cc1ccc(CSC2=Nc3ccccc3C3=NC(=O)CN23)cc1,0,0.52590245,3129 -95733,COCCCNCC(O)C(F)(F)F,0,0.19884506,14014 -95737,CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1,0,0.4937701,3644 -95749,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1cccc(Br)c1,0,0.24087614,11508 -95750,CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C(F)(F)F,0,0.44563016,4537 -95755,Clc1cccc(N2CCNCC2)n1,0,0.2073663,13505 -95756,O=c1cc(CO)oc(C(Nc2cccc(C(F)(F)F)c2)c2ccccn2)c1O,0,0.589493,2246 -95763,CN(C#N)c1nccc(-c2cccs2)n1,0,0.33167645,7545 -95767,CCCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O,0,0.1683086,16173 -95774,O=C(CCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1,0,0.2848475,9319 -95782,CNc1c([N+](=O)[O-])cnn1-c1cccc(Cl)n1,0,0.23947784,11589 -95804,CCN=C(NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.24151503,11466 -95833,Cc1cc(=O)n(C)c2ccccc12,0,0.28133816,9479 -95836,CCOC(=O)c1cnc(SC)nc1NCCOC,0,0.19527692,14254 -95865,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1,0,0.29837126,8794 -95866,O=C(O)CNC(=O)c1cccc(C(F)(F)F)c1,0,0.07190872,22728 -95878,CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(OC)c1,0,0.21263179,13151 -95881,CCSc1nnc(-c2ccccc2SC)o1,0,0.18163522,15237 -95907,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.46258515,4195 -95930,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2)N1,1,0.71459734,995 -95936,Cc1ccc(N=Cc2c(O)cc(C)oc2=O)c(C)c1,0,0.549547,2777 -95943,CC(C)SCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2,0,0.35254416,6873 -95976,Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cc1,0,0.4615113,4210 -95977,COC(=O)CCCSc1nccn1-c1ccccc1,0,0.12058017,19706 -96005,CC(=O)c1ccccc1NS(=O)(=O)c1ccccc1Cl,0,0.29012427,9105 -96006,O=C(O)/C=C/C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.12222761,19597 -96013,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.06996416,22797 -96068,Cc1ccccc1CSc1nc(C(C)(C)C)cc(=O)[nH]1,0,0.39023802,5773 -96070,CC(C(=O)Nc1ccccc1C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.19059297,14578 -96076,CCn1c(=O)cc(C(F)(F)F)[nH]c1=S,0,0.22208114,12550 -96096,Cc1ccccc1C(=O)NC=C1C(=O)OC(C)(C)OC1=O,0,0.50080776,3541 -96099,CC(C)COC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.14686579,17796 -96107,CCOC(=O)NC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.2665522,10183 -96111,ON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,0,0.283386,9391 -96114,CCOC(=O)NC(=O)/C(N=Nc1cc(C)cc(C)c1)=C(\C)O,0,0.26866373,10099 -96133,O=C(O)/C=C/c1ccccc1Oc1ccc(Cl)cc1Cl,0,0.35749602,6737 -96138,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccsc12,0,0.58604735,2292 -96147,CC(C)(C)OC(=O)N(Cc1ccccc1)S(C)(=O)=O,0,0.1534845,17242 -96178,COc1ccc(-c2ccnc3c(C#N)cnn23)cc1,0,0.39505738,5644 -96194,CC(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.14032924,18241 -96215,CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1,0,0.16076268,16740 -96220,CSc1ccc(C#N)cc1NC(=O)c1ccccc1C,0,0.17256208,15869 -96233,Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1,0,0.577553,2399 -96246,C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2cccc(C)c2)c1=O,0,0.22366019,12465 -96256,CCCCCCCn1ccc(O)c(CC(=O)OC)c1=O,0,0.49120775,3694 -96257,Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1,0,0.6732484,1332 -96260,Cn1cccc1C(C#N)c1ccccc1C#N,0,0.326645,7723 -96273,Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.63161963,1736 -96293,O=C(c1cc2cc(Br)ccc2s1)N1CCOCC1,0,0.16069122,16744 -96294,CC(C)(C)NC(=S)/N=C(\N)N[N+](=O)[O-],0,0.19175288,14491 -96314,COC(=O)Cc1c(O)ccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.3874506,5852 -96324,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.17379752,15776 -96327,O=C(NCC1CCCO1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.2794195,9580 -96355,O=C(CNCc1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],0,0.27198026,9956 -96379,CC(=O)c1cc(C#N)c(N2CCCC2)nc1C,0,0.3238388,7831 -96381,CSc1ccc(C#N)cc1NC(=O)c1cccnc1Cl,0,0.14873923,17634 -96383,CC(=O)c1cc(C#N)c(N2CCCCC2)nc1C,0,0.3741444,6239 -96410,Nc1nc(N2CCN(c3ccccc3)CC2)n[nH]1,0,0.15303145,17287 -96444,COc1ccc(N/C=C(\C(C)=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.40723732,5339 -96452,COC(=O)c1nc(N)sc1C,0,0.16446346,16457 -96462,Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1,1,0.6180743,1884 -96488,CO/N=C/C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC,0,0.20651712,13561 -96506,CCN(CC)C(=O)c1cc2c(=O)c3cc(F)ccc3oc2nc1C,0,0.38904363,5808 -96508,CN(C)/C=N/C(=S)Nc1ccccc1,0,0.3024041,8619 -96529,O=C(Nc1nc2ccc(F)cc2s1)c1cccs1,0,0.6450509,1597 -96535,Cc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.45783818,4284 -96584,c1ccc2c(c1)OCc1cn[nH]c1-2,0,0.2406179,11528 -96589,NC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1,0,0.15903287,16851 -96597,O=C(O)COCC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.061559293,23067 -96615,Cc1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.13603526,18544 -96627,CCOC(=O)Cn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.33015886,7602 -96632,COc1cccc(-c2noc(-c3ccc(Cl)nc3)n2)c1,0,0.43000633,4838 -96643,COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1,0,0.24513735,11263 -96647,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccco1,0,0.71766406,971 -96670,Cc1ccc(S(=O)(=O)C(C)C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.097986035,21331 -96671,Nc1ccccc1-c1nnc(-c2ccccc2N)n1N,0,0.36680773,6451 -96687,Clc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.34622478,7077 -96699,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(Cl)c1,0,0.33801,7334 -96700,O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2,0,0.40957797,5279 -96714,NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,1,0.19451374,14299 -96727,CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1,0,0.21858214,12774 -96740,COc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1,1,0.45096993,4410 -96750,COC(=O)Cc1ccc2oc(-c3cccnc3)nc2c1,0,0.28809664,9190 -96760,O=[N+]([O-])c1ccccc1NCc1ccccc1Cl,0,0.37777126,6135 -96818,CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)cc1,1,0.101011604,21157 -96836,CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,0,0.6227384,1846 -96837,NC(=S)Nc1cccc2[nH]ccc12,0,0.19487214,14274 -96840,COc1ccc(NC(=O)c2cccn(CC=C(C)C)c2=O)cc1,0,0.31184357,8252 -96846,Cc1c(C#N)sc(C(N)=O)c1C,0,0.27914003,9597 -96850,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1Cc1ccc(F)cc1,0,0.731815,847 -96852,O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CS2,0,0.5084384,3417 -96879,COc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1,0,0.22758988,12232 -96925,O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1cccc(Cl)c1Cl,0,0.45202813,4390 -96945,Fc1ccccc1/C=N/Nc1ncnc2ccccc12,0,0.6231002,1842 -96961,Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.12010654,19735 -96965,CC(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.21249132,13165 -96978,CCOc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.5097477,3388 -96987,CCN1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1,0,0.14392221,18004 -97019,N#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N,0,0.6083407,2004 -97030,COCCNCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.1620059,16642 -97031,Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1,0,0.15289262,17299 -97042,CC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.30564153,8503 -97092,Cc1cccc(C)c1NC(=O)Cn1nnnc1N,0,0.1101663,20534 -97145,CCS(=O)(=O)c1ccc(C(=O)NC)c(Cl)c1Cl,0,0.2484042,11074 -97157,O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1,0,0.64678884,1575 -97173,COc1ccc(C(C#N)c2ccc(Cl)nn2)cc1,0,0.38490075,5916 -97197,O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CCCN1CCOCC1,0,0.57549894,2433 -97210,COc1ccc(C)cc1NC(=O)C1COc2ccccc2O1,0,0.38065293,6055 -97213,CCNC(=S)N1C2CCC1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2,0,0.15409073,17206 -97226,Cc1cc(=O)n2[nH]c(NCc3ccccc3F)nc2n1,0,0.19832468,14047 -97230,CC(=O)Nc1nc(C(=O)O)cs1,0,0.07040051,22784 -97237,CSc1nsc(SC)c1C(=O)O,0,0.09758477,21357 -97250,COc1ccc(CNCc2cccc(OC)c2OC)cc1Br,0,0.49429098,3634 -97251,N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=O,0,0.5853966,2303 -97260,CCOC(=O)c1nc(NCc2ccccc2C)c2ccccc2n1,0,0.43519107,4737 -97276,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1,0,0.49629334,3608 -97281,O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.73898524,801 -97305,CC(=O)c1cc(N2CCC(C(=O)O)CC2)ccc1[N+](=O)[O-],0,0.14469923,17940 -97306,C=CCNc1nc(C(=O)OCC)nc2ccccc12,0,0.3158361,8101 -97318,Nc1ccc(C(CC(=O)O)n2cccc2)cc1,0,0.22474033,12397 -97321,Cc1[nH]nc2c1C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.43861902,4671 -97352,O=C(O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O,0,0.07648793,22512 -97380,CCOCCCNC(=S)N1CCN(Cc2ccco2)CC1,0,0.17115399,15953 -97421,N#Cc1c(SCC(N)=O)nc2c(c1-c1ccncc1)CCCC2,0,0.5889456,2252 -97424,CCOC(=O)CSc1nc(=O)n2cc(C)ccc2n1,0,0.13027237,18966 -97475,CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12,0,0.4801647,3880 -97496,CNc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O,0,0.33900696,7303 -97502,COc1cnc(SCCC(F)=C(F)F)[nH]c1=O,0,0.17490767,15692 -97529,O=C(O)/C=C/C(=O)Nc1ccc2nccnc2c1,0,0.31176442,8253 -97591,Cc1cccc2cc(C#N)c(NCc3ccccc3)nc12,1,0.7877509,500 -97596,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C)c3C)C2=O)c1,0,0.41683656,5117 -97646,COc1ccc(-c2[nH]nc3oc(=O)c(CCO)c(C)c23)cc1,0,0.45371786,4357 -97666,C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1,0,0.6599403,1439 -97669,COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)c1,0,0.62161165,1860 -97678,CCOc1ccccc1-n1cnc(C#N)c1N,0,0.347969,7016 -97681,Cc1ccccc1CN1CCSc2sccc2C1=O,0,0.28408325,9353 -97693,CC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O,0,0.24604815,11217 -97721,CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O,0,0.23206572,11996 -97726,CS(=O)(=O)c1ccc(-c2nnn(CC(N)=O)n2)cc1,0,0.08005803,22342 -97747,CC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,0,0.2897167,9117 -97759,O=C1CSc2ccc(C(=O)O)cc2N1,0,0.09945379,21246 -97762,O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCC2,0,0.5998711,2111 -97771,COc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.702418,1096 -97777,Cc1ccc(S(=O)(=O)c2cc3ccccc3nc2N)cc1,0,0.6109787,1964 -97810,Cc1ccc(-c2cnc3cc(C)nn3c2)cc1,0,0.39948317,5534 -97812,Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Br,0,0.54673254,2814 -97830,OC(CNCc1ccccc1C(F)(F)F)C(F)(F)F,0,0.21747935,12834 -97833,COc1ccccc1C1=NN(C2=NN=C(N)Cc3ncnn32)C(O)(C(F)(F)F)C1,1,0.54260975,2878 -97857,COc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1,0,0.42174688,5019 -97859,O=S1(=O)C=C(SCc2ccc(F)cc2)Nc2ccccc21,0,0.43507788,4739 -97868,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.25284827,10819 -97872,CC1COc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.4073976,5337 -97879,N#CC(Sc1ccccn1)c1ccc(Cl)cc1,0,0.33139157,7555 -97881,N#CC(Sc1ccccn1)c1ccc(Cl)cc1Cl,0,0.48836666,3737 -97885,CC(Oc1ccccc1F)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.2677489,10134 -97889,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1,0,0.14255932,18094 -97890,COCCNC(=S)NNC(=O)c1ccc(-n2cnnn2)cc1,0,0.07529295,22574 -97897,Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-],0,0.36024892,6653 -97898,Cn1cc(-c2ccccc2C(N)=O)c(=O)c2ccccc21,0,0.24113499,11487 -97922,COc1ccc(C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1Cl,0,0.44405723,4573 -97931,COC(=O)c1cccc(N)c1CN1CCCCC1,0,0.22151567,12593 -97937,Cc1cccc(C)c1-n1c(C)nn(CC#N)c1=O,0,0.25622192,10661 -98009,O=C(COc1c(Cl)cccc1Cl)NN1C(=O)CSC1=S,0,0.20044705,13901 -98031,Cc1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1C(=O)N2,0,0.54174876,2888 -98062,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccc(F)cc1,0,0.32187176,7912 -98064,FC(F)c1nnc2ccc(Cl)nn12,0,0.12916036,19051 -98071,CC1(C)CNc2cc(N)ccc2S1,0,0.20608926,13592 -98082,Cc1cccc(/C=N\NC(=O)c2ccccc2-n2cccc2)c1,0,0.5218895,3199 -98092,CN(C)Cc1n[nH]c(=O)c2ccccc12,0,0.15066227,17477 -98095,COc1cc(O)oc1C=Nc1ccc(C(=O)O)cc1,0,0.22656608,12295 -98117,COc1cc(O)sc1C=Nc1ccc(Cl)cc1,0,0.5540675,2702 -98129,CS(=O)c1ccccc1O,0,0.16271524,16584 -98150,N#Cc1c(-c2ccc(Cl)cc2)ccnc1N1CCOCC1,0,0.5263212,3121 -98176,COC(=O)C(CC(=O)c1cccc(OC)c1)c1ccc(F)cc1,0,0.3156844,8106 -98185,CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.80167025,423 -98193,CCOC(=O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.318675,8006 -98197,C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C,0,0.37147972,6309 -98199,CO/N=C/C(C#N)=C/c1cc(C(=O)c2ccccc2)cn1C,0,0.7493704,742 -98224,CCN(CC)CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1,1,0.2082741,13438 -98233,Cc1[nH][nH]c(=O)c1/C=N/N1CCOCC1,0,0.10209026,21082 -98234,O=C(NCCCl)c1ccc(OCc2ccccc2)cc1Cl,0,0.32238457,7892 -98252,Cc1nc2ccccn2c1C(=O)CSc1cccc(Cl)c1,0,0.52215034,3192 -98257,N#CCC(=O)c1sccc1-n1cccc1,0,0.30491492,8535 -98267,Nc1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.37083375,6325 -98308,COc1ccccc1C1C(C#N)=C(C)NC(C)=C1C#N,0,0.5683792,2520 -98317,COC(=O)C1SCC2C(=O)N(Cc3ccccc3)CC(=O)N21,0,0.117536895,19956 -98348,CC1=NNC(=O)C1CC(=O)N/N=C/C=C/c1ccccc1,0,0.23697375,11715 -98368,COc1cccc(C(=O)NNC(=O)CCC(=O)O)c1,0,0.056338362,23187 -98376,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(O)cc1,0,0.37244546,6283 -98383,CCOc1ccc(N2C(=O)C3ON(C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1,0,0.25408164,10759 -98387,Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)cc1,0,0.5782198,2385 -98410,COc1ccc2[nH]cc(C(=O)CCl)c2c1,1,0.840141,238 -98430,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1,0,0.10811119,20664 -98447,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(C)=O)c2)cc1O,0,0.3187536,8002 -98453,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CCO)C3=O)cc1,0,0.15164632,17399 -98497,COC(=O)Cc1[nH]nc2c1C(c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2,0,0.19843252,14040 -98502,O=c1[nH]c2ccc([N+](=O)[O-])cc2nc1/C=C(\O)c1ccccc1,0,0.6589633,1453 -98511,CCCOc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.17057826,15988 -98535,C#CCNc1c2c(nc3ncnn13)CC(C)CC2,0,0.22474025,12398 -98550,CC(=O)Nc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)cc1,0,0.12354214,19485 -98560,Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(CN3CCC(C)CC3)cc2)n1,0,0.37942332,6082 -98569,COC(=O)Nc1ccc(N=C(N)N[N+](=O)[O-])cc1,0,0.193278,14388 -98574,COc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1,0,0.82675713,299 -98648,COc1cccc(CNc2nc3ccc(C)cc3n3cnnc23)c1,0,0.5797304,2364 -98663,Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.55796164,2645 -98694,COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br,0,0.5536455,2706 -98719,Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N,0,0.3845388,5933 -98739,COc1ccc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c(C(=O)O)c1OC,0,0.52031046,3220 -98754,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.42286217,4992 -98761,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.22857402,12188 -98766,Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1,1,0.70323926,1090 -98787,Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N,0,0.32783282,7679 -98793,COC(=O)c1cn(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(=O)c2ccccc12,0,0.30254966,8613 -98798,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Br,0,0.233653,11902 -98813,Cc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.27334568,9889 -98821,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.22319762,12496 -98823,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl,0,0.11845922,19884 -98830,CCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1,0,0.26149422,10423 -98907,COC(=O)c1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,0,0.1492368,17580 -98909,O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.46960464,4070 -98912,COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c1,0,0.55094254,2749 -98976,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.24694413,11164 -98989,CC(=O)n1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21,0,0.31458855,8145 -99002,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.14075497,18210 -99003,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.49836162,3575 -99010,Cc1ccccc1NC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.32627356,7735 -99027,O=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1,0,0.50602484,3459 -99041,COc1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,0,0.22380646,12457 -99093,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.16098939,16722 -99094,Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1,0,0.21027462,13313 -99096,CCOc1ccc(Nc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1,0,0.35821527,6726 -99114,CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O,0,0.55036795,2764 -99137,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccc(C)c(C)c4)sc3c2c1,1,0.6879152,1215 -99143,COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCCC(C)C)c(=S)[nH]c3c2c1,0,0.26134464,10437 -99165,COc1cc(OC)cc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)c1,0,0.5278305,3098 -99173,Cc1cc(C)n(CC(=O)O)c(=O)c1[N+](=O)[O-],0,0.1611693,16709 -99190,Cn1nnnc1SCC(=O)NCc1cc([N+](=O)[O-])ccc1O,0,0.11600697,20068 -99248,Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-],0,0.33775228,7342 -99251,CC(=O)Nc1ccc(/C=N\NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23339567,11916 -99264,COc1ccc(-c2cnnc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.6698916,1365 -99280,COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O,0,0.15524778,17135 -99298,CCc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,1,0.77306855,573 -99321,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1,0,0.6285276,1775 -99337,CCOC(=O)CS(=O)(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.12521288,19348 -99339,COc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1Cl,0,0.38329205,5976 -99349,O=C(CCS(=O)(=O)Cc1ccccc1F)NCc1ccccc1Cl,0,0.1610794,16714 -99355,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(Cl)cc1,0,0.50707495,3441 -99357,O=C(Cn1cc2c(n1)CCCCC2)Nc1c(F)cc(F)cc1Br,0,0.34044293,7257 -99361,CCC(C)NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.12218916,19600 -99363,Oc1oc(-c2ccc(Br)cc2)nc1C=Nc1ccc(Br)cn1,0,0.7294676,865 -99367,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2F)n1)c1ccccc1Cl,0,0.15551452,17115 -99370,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.13423748,18673 -99373,Fc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S,0,0.43931264,4654 -99393,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)ccc2C)CC1,0,0.11870695,19865 -99414,COc1ccccc1NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl,0,0.31428942,8155 -99421,CC/C(C)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.12209043,19607 -99490,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1,0,0.70871156,1041 -99498,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc(Cl)cc1,1,0.6148612,1921 -99507,CCOc1c2ccoc2nc2c(OC)c(OC)ccc12,0,0.65007955,1536 -99532,O=C(Nc1ccc(Br)cc1)C(c1ccccc1)c1ccccc1,0,0.50021577,3550 -99549,CCCCCCCCCCCCC(=O)CCCCC(=O)O,0,0.13998319,18265 -99561,O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccccc1,0,0.5403819,2912 -99582,COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12,0,0.5137389,3329 -99585,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1cccc(F)c1,0,0.23789386,11674 -99587,COc1ccc2nc(NNC(=O)COc3ccccc3)sc2c1,0,0.4878182,3751 -99590,Cc1csc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)n1,0,0.4083832,5305 -99604,CCc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.34739327,7034 -99609,COc1cc(C(=O)N(c2ccc(C)c(C)c2)C2C=CS(=O)(=O)C2)cc(OC)c1OC,0,0.47100338,4048 -99631,CCC(=O)c1ccc(OC)c(OC)c1,0,0.29124105,9050 -99632,COc1cc2c(cc1OC)C(C)N(Cc1ccc3c(c1)OCO3)CC2,0,0.5438995,2852 -99634,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.17469925,15712 -99639,COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1,0,0.5871786,2275 -99652,O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.40780875,5325 -99658,CC(=O)Oc1ccc2ccc(=O)oc2c1,0,0.19192736,14480 -99667,O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccco1,0,0.11753808,19955 -99671,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,0,0.38495544,5914 -99687,COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.11488066,20158 -99691,N=C(N)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.36756277,6427 -99707,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.85635215,185 -99712,CCOC(=O)Cc1csc(NC(=O)c2cc(=O)c3ccccc3o2)n1,0,0.16864765,16150 -99719,CCc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.15436743,17186 -99734,COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1,0,0.18780643,14784 -99739,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.58521134,2305 -99746,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cccs3)cc12,0,0.15552421,17114 -99757,Cc1ccc(C(=O)NCCN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.49629134,3609 -99766,CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1,0,0.18674436,14868 -99783,COc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.1552643,17130 -99789,Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.5381916,2949 -99795,O=C(COc1ccccc1)NNc1nc2c(F)cccc2s1,0,0.4686768,4095 -99800,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.38472393,5924 -99815,CN(C)C(/C=C/Nc1ccc([N+](=O)[O-])cc1)=C(C#N)C#N,0,0.7008511,1112 -99827,CCOC(=O)CNC(=S)n1ncnc1N,0,0.10238266,21066 -99853,CS(=O)(=O)NNC(=O)c1cc2cc3ccccc3nc2s1,0,0.45507804,4333 -99874,CSc1cc(-c2ccccc2)[nH]c(=O)c1C#N,0,0.5438024,2854 -99883,CC1(C(=O)O)Oc2cccnc2NC1=O,0,0.1601598,16778 -99887,COc1cc(/C=C/C(=O)O)ccc1OCc1cnc(Cl)s1,0,0.27626085,9740 -99935,CC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.124854974,19374 -99945,Cc1cc(C)c(S(=O)(=O)C(C)C)c(=O)[nH]1,0,0.21429805,13034 -99957,Cc1nc(N)ncc1C(=O)Nc1ccccc1,0,0.22225606,12541 -99966,NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,0,0.66293395,1417 -99982,O=c1[nH]ccc2c([N+](=O)[O-])cccc12,0,0.3086902,8383 -99986,COc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1,0,0.7765071,556 -99991,COc1ccc(-c2cc(C(=O)Nc3ccccc3)on2)cc1,0,0.40078706,5507 -100021,Cc1nc(N)ncc1Sc1ccc(Cl)cc1,0,0.496611,3603 -100061,Cc1onc(C(N)=O)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.2608776,10456 -100069,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.35954723,6679 -100094,CNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.09069342,21784 -100100,CC(=O)N/N=C(\C)c1ccc(Br)cc1Br,0,0.28403112,9355 -100102,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.34833798,7005 -100105,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.36720884,6436 -100108,O=C(O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.27216038,9949 -100109,C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2963883,8864 -100129,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccccc1F,0,0.117071845,19992 -100130,Cc1cc2nnc(SCC(=O)N3CCOCC3)n2c2ccccc12,0,0.06850369,22853 -100137,COCCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.23443586,11852 -100142,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.14463224,17946 -100153,CC(=O)NC(C(=O)OCC(=O)N(c1ccccc1)c1ccccc1)C(C)C,0,0.09475492,21541 -100155,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.08928752,21871 -100184,CCN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1,0,0.0804948,22324 -100199,COCCNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.3391411,7299 -100201,CSc1nsc(/C=C/Nc2ccc(C(=O)O)cc2)c1C#N,1,0.7507259,733 -100282,Cc1c(-n2c(SCC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.10078317,21173 -100292,C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.37767953,6136 -100303,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.22080892,12639 -100326,O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC1CCS(=O)(=O)C1,0,0.07040766,22783 -100336,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1,0,0.13590685,18556 -100353,COc1ccc(/C(C)=N/N2C(=O)c3ccccc3NC2c2ccc(O)c(OC)c2)cc1,0,0.6782359,1298 -100354,CC(CN1CCCC1)C(=O)NN,0,0.1999288,13938 -100356,CC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1,0,0.21409984,13041 -100357,COc1ccccc1C(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.22391987,12448 -100376,C=CCNC(=O)COc1ccccc1C#N,0,0.1968541,14132 -100377,CCC(CC)NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.07813504,22436 -100392,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.2166824,12874 -100393,C=CCOC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4454163,4546 -100405,Cc1ccc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.15806957,16923 -100408,O=C1CC(c2ccccc2F)C2=C(COC2=O)N1,0,0.38087395,6048 -100422,CC(C)(C)[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.104302816,20943 -100424,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2)CC1,0,0.16411659,16474 -100438,O=C(COC(=O)C1=COCCO1)Nc1ccccc1OC(F)F,0,0.08033844,22328 -100452,CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cs1,0,0.25045568,10960 -100465,COC(=O)CN=Cc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.20333602,13735 -100478,CC(Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.17061311,15984 -100491,CC1(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)CC1(Cl)Cl,0,0.09466186,21547 -100494,CC(=O)Nc1nc(CCl)cs1,0,0.33243456,7518 -100495,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.19663893,14151 -100524,Cc1nc(N2CCOCC2)sc1C(=O)NN,0,0.3254873,7778 -100534,N#Cc1ccccc1NC(=O)CN1CC=C(c2ccccc2)CC1,0,0.51810193,3261 -100539,CC(C)CC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1,0,0.12497089,19366 -100573,Nc1ccc(S(=O)C(F)(F)F)cc1,0,0.18272649,15137 -100576,Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc32)cn1,0,0.12941758,19025 -100598,O=C(C[n+]1ccccc1)N/N=C/c1cccs1,0,0.27992484,9552 -100611,CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1,0,0.7149274,993 -100612,Cc1csc(Nc2cccc3ccccc23)n1,0,0.52653146,3117 -100616,O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1,0,0.33079654,7577 -100640,O=C(COC(=O)Cc1ccccc1F)Nc1cccc(F)c1,0,0.07916728,22388 -100666,COc1ccc(CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.18194461,15206 -100700,c1ccc(Oc2ncnc3sccc23)cc1,0,0.37949863,6081 -100715,CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1-c1ccccc1,0,0.56846476,2518 -100725,Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.06609893,22935 -100729,O=C(c1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.6877042,1219 -100730,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.083890095,22164 -100743,CCCCNC1=NCCS1,0,0.2005596,13897 -100765,Cn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.06173391,23062 -100780,COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1,0,0.21823329,12797 -100801,COc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1,0,0.25054252,10955 -100818,Cc1cccc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)c1,0,0.14682896,17800 -100839,COCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.14001992,18262 -100876,CC(=O)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.15775634,16946 -100884,Cc1cnc(C(=O)OCC(=O)NCCCc2ccccc2)cn1,0,0.082465805,22233 -100885,COc1ccccc1Oc1ncnc2sccc12,0,0.4258622,4916 -100897,COc1ccc(Oc2ncnc3sccc23)cc1,0,0.48590818,3786 -100908,COCCNC(=O)NC(=O)CN1CCCc2ccccc21,0,0.110262744,20526 -100909,CCC(CC)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.16552876,16370 -100912,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.11361768,20264 -100920,CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.30825695,8394 -100925,COc1ccc(CCNC(=O)CSc2ccc(Br)cc2)cc1OC,0,0.16458192,16446 -100940,COc1ccc(CNC(=O)CSc2nnc(-c3cccnc3)n2N)cc1,0,0.107119635,20730 -100957,CCOC(=O)C1CCCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1,0,0.3011115,8678 -100988,c1nnc(-c2ccc3c(c2)OCO3)o1,0,0.14862978,17643 -101030,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.44131774,4621 -101039,Cc1cccc(N=C2NN=C(c3ccccc3F)CS2)c1C,0,0.5806285,2356 -101048,CCN(C(=S)NCc1ccccc1)c1ccccc1,0,0.37474352,6216 -101054,COc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cn1,0,0.5884425,2260 -101089,COc1cc(CCC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.15748477,16969 -101095,COc1ccc(C)cc1NC1=NC(C)(C)CS1,0,0.23355268,11908 -101104,Nn1cnc2scc(-c3cccs3)c2c1=O,0,0.47931978,3892 -101112,CCOC(=O)N1CCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.1319999,18837 -101119,CC(C)CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.12272399,19549 -101137,Cc1ccc2c(CC(=O)N3CCN(c4ccccc4)CC3)coc2c1,0,0.3787628,6102 -101177,CCN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1,0,0.16631667,16307 -101195,O=C(COC(=O)c1ccc2ccccc2n1)NCc1ccccc1,0,0.24338417,11358 -101206,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O,0,0.17485745,15701 -101228,OC(COc1ccc2c(c1)OCO2)CN1CCN(c2ccccc2)CC1,0,0.28078902,9507 -101237,CCOCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1,0,0.45362076,4358 -101255,CC(C)NC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.32847998,7654 -101274,Cc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1C,0,0.11319735,20285 -101291,CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.1164482,20034 -101293,NC(=O)COC(=O)CSc1ccc2ccccc2c1,0,0.10702955,20738 -101299,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccccc2F)CC1,0,0.73821,810 -101304,COc1ccc(NC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1,0,0.70225704,1101 -101306,CC(C)C(=O)Nc1ccccc1Cc1ccccc1,0,0.23744336,11688 -101328,COC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1,0,0.19818254,14054 -101359,Brc1c(CSc2nncc3ccccc23)nc2ccccn12,0,0.62436974,1828 -101367,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.101941936,21091 -101371,CCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.16258153,16597 -101377,COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC,0,0.5195655,3233 -101397,Cc1noc(C)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1,0,0.0973165,21376 -101406,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccccc1Cl,0,0.63748026,1674 -101409,COc1cccc(COc2ncnc3sccc23)c1,0,0.47323984,4000 -101415,NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.08351359,22184 -101450,COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1Cl,0,0.5150481,3311 -101455,CN1CC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O,0,0.1661176,16322 -101475,CC(C)CC(NC(N)=O)C(=O)NCCc1ccc(Cl)cc1,0,0.15589102,17081 -101491,O=C(COc1ccc(Br)cc1Cl)c1ccc[nH]1,0,0.3849387,5915 -101495,CS(=O)(=O)c1ccc2nnn(OCC(=O)Nc3ccc(Br)cc3Br)c2c1,0,0.113999926,20231 -101517,COC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.24658649,11183 -101550,COC(=O)N/N=C1\CCCc2c(C)cc(C)cc21,0,0.36372203,6546 -101554,CN(C)P(=O)(NC(=O)c1cccn1C)N(C)C,0,0.16792727,16191 -101571,O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCCCC1,0,0.4529046,4376 -101590,COc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC,0,0.099299066,21257 -101594,CC(C)c1ccccc1NC(=S)NCc1ccncc1,0,0.22390178,12452 -101609,CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.33074886,7578 -101616,Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(N)=O)C(C)C)c1,0,0.06846976,22854 -101628,CCN(CC)c1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1,0,0.23497212,11817 -101636,CC(=O)NC(C)c1nc2ccccc2n1CC(=O)N1C(C)CCCC1C,0,0.14224248,18122 -101640,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N,0,0.038706332,23392 -101645,CC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.6099993,1975 -101657,Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C,0,0.28862682,9169 -101671,O=[N+]([O-])c1ccccc1CSc1nnc2ccccn12,0,0.1939801,14332 -101691,OC(c1ccccc1)c1nccc2ccccc12,0,0.45211843,4388 -101693,Cc1ccccc1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.13267119,18796 -101696,COc1cc(SC)ccc1C(=O)Nc1c(Cl)cncc1Cl,0,0.4138219,5194 -101703,CN(CCC#N)C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl,0,0.1504463,17489 -101711,CN(CCC#N)C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.20664178,13553 -101725,Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1,0,0.39320263,5694 -101726,CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.6599238,1440 -101751,CC1(C)CC2CC(C)(CN2C(=S)Nc2ccccc2)C1,0,0.24396205,11327 -101780,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.09682123,21402 -101781,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.31924304,7987 -101800,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.05146173,23280 -101807,N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2,0,0.14041936,18237 -101821,CN(C)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1,0,0.52347726,3163 -101860,COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1,0,0.71182996,1021 -101873,CN(CC(=O)Nc1ccc(SC(F)F)cc1)C1CCCCC1,0,0.16352,16525 -101881,CCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C,0,0.19555485,14232 -101886,CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,0,0.385456,5898 -101896,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F,0,0.15509352,17142 -101913,CC(=O)c1ccc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2514175,10911 -101914,Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1,0,0.3004582,8702 -101921,O=[N+]([O-])c1cc(/C=N/N2CCCCC2)ccc1Cl,0,0.26682773,10174 -101924,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccccc1,0,0.06506118,22964 -101933,Cn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21,0,0.0678114,22877 -101936,Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1,0,0.29972076,8733 -101965,CC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.20028533,13914 -101969,CC1CN(/C=C/C(=O)C(F)(F)F)CC(C)O1,0,0.52390456,3154 -101988,Clc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1,0,0.09312616,21635 -101998,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.14142458,18179 -102035,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.09020083,21820 -102036,O=C(COc1ncnc2ccccc12)N1CCN(c2ccccc2)CC1,0,0.21871884,12767 -102042,COC(=O)c1ccc(CSc2cc(C)c3cc(C)cc(C)c3n2)o1,0,0.6196581,1875 -102055,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C(C)C)C(C)C)c2n1,0,0.5925228,2201 -102070,CCNC(=O)NC(=O)C(C)OC(=O)c1cccn1C,0,0.14270869,18084 -102089,Cc1noc(C)c1COc1ccc(C(=O)OCC(N)=O)cc1,0,0.17610161,15596 -102114,Cn1cnnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.2781989,9639 -102115,CCc1ccc(C(=O)COC(=O)c2cccnc2Cl)cc1,0,0.25764078,10597 -102128,C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(CC)cc2)c1=O,0,0.50128835,3532 -102140,COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.10497742,20898 -102144,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1,0,0.073383816,22668 -102145,O=C(CCn1ccnc1)Nc1nc2ccccc2[nH]1,0,0.1762064,15591 -102158,CSc1ccccc1NC(=O)COC(=O)Cc1cccs1,0,0.05183732,23272 -102174,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2ccccc2n1,0,0.43701345,4706 -102185,CCN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.34365815,7157 -102191,NC(=O)COC(=O)CCSc1ccc(Cl)cc1,0,0.12265684,19555 -102194,Cc1cc(C)cc(NC(=S)NCc2ccncc2)c1,0,0.2487703,11056 -102227,CCOc1ccc2oc(C(=O)NC(C)(C)CC)c(C)c2c1,0,0.34979227,6961 -102228,CCCn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.22977956,12119 -102244,CC1CCN(CCCOc2ccc(Br)cc2Cl)CC1,0,0.52107275,3210 -102261,Cn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O,0,0.2382983,11654 -102272,O=C(CCCOc1ccccc1)Nc1nc2ccccc2[nH]1,0,0.365058,6497 -102320,COCCNC(=S)N(c1ccccc1)C(C)C,0,0.207126,13517 -102322,c1ccc(NC2=NCCS2)cc1,0,0.21043801,13301 -102342,COc1ccc(OCC(=O)N/N=C2\CCCCc3ccccc32)cc1,0,0.43365848,4768 -102345,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1,0,0.38681144,5868 -102364,CC(C)=CC(=O)OCC(=O)Nc1cc(C)cc(C)c1,0,0.1907374,14571 -102365,O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1,0,0.11309074,20294 -102367,O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1F,0,0.7879003,498 -102370,CN(CCc1ccccn1)C(=O)c1ccc(OC(F)(F)F)cc1,0,0.22351006,12475 -102379,C=CCNC(=O)/C(C#N)=C/c1ccccc1Cl,0,0.48312312,3833 -102412,CCOc1ccc2oc(C(=O)NN3C(C)CCCC3C)c(C)c2c1,0,0.32337648,7846 -102417,Cc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2ccccc2)c1,1,0.38870034,5817 -102419,NCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,1,0.646271,1580 -102423,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,0,0.20285258,13765 -102425,Fc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.26080856,10458 -102430,Cc1ccc(C(=O)c2ccc(C)cc2)cc1,0,0.4114994,5240 -102448,Cc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1,0,0.09891473,21277 -102451,CCc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.14770342,17726 -102456,CC(=O)Nc1ccc(OCC(=O)NCCc2ccccc2)cc1,0,0.11227109,20354 -102463,CC(Sc1nncn1C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.11760296,19950 -102464,COC(=O)CCNC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.23729822,11701 -102468,COc1ccc(CCN(C)C(=O)CNC(=O)c2ccccc2F)cc1OC,0,0.10167724,21115 -102476,COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2CC1C,0,0.3287559,7645 -102479,c1ccc(CN=C2NN=C(c3ccccc3)CS2)cc1,0,0.4584725,4271 -102496,CSc1ccccc1NC(=O)CN(C)Cc1cccc(Cl)c1,0,0.18767968,14793 -102508,CCNC(=O)COc1ccc(/C=N/NC(=O)c2cccnc2)cc1OC,0,0.23765261,11682 -102512,COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1,0,0.16945662,16084 -102530,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccc(C)cc1Cl,0,0.20954438,13357 -102550,COc1cccc(CN(C)CC(=O)Nc2c(C)cccc2C(C)C)c1,0,0.27188757,9960 -102555,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.1896256,14647 -102578,CC(C)(C)NCCOc1ccc2ccccc2c1,0,0.5434373,2857 -102584,COc1ccc(-c2csc(-c3cccs3)n2)c(OC)c1,0,0.6059121,2032 -102596,CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1,0,0.10910217,20595 -102599,CN(Cc1c(F)cccc1Cl)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.16913581,16104 -102613,Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1,0,0.09193763,21711 -102614,O=C(COC(=O)c1cnccn1)NCc1ccc(Cl)cc1,0,0.11378763,20245 -102624,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.5430509,2869 -102646,O=[N+]([O-])c1ccc(C[n+]2cccc3ccccc32)cc1,0,0.4532316,4366 -102648,COc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1,0,0.19533613,14247 -102661,CC1CC(C)CN(CC(=O)c2cccs2)C1,0,0.43074486,4811 -102666,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N2CCc3ccccc32)C(C)C)c1,0,0.13465565,18645 -102675,Cc1ccc(-c2nc(N)sc2-c2ccc(C)cc2)cc1,1,0.6969299,1145 -102695,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N(C)C,0,0.18637004,14898 -102729,CCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1,0,0.30766562,8419 -102737,CCCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.29902568,8771 -102752,CC(C)(C)NC(=O)NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.08944825,21863 -102760,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccc(Cl)cc1,0,0.10689997,20745 -102762,Cc1cnc(C(=O)OCC(=O)N2c3ccccc3CC2C)cn1,0,0.2057736,13606 -102782,O=C(COC(=O)c1cccnc1Cl)NCc1cccs1,0,0.113598704,20265 -102783,CC(C)=CC(=O)OCC(=O)NC1CCCc2ccccc21,0,0.17298484,15845 -102787,Fc1c(F)c(F)c(N2CCNCC2)c(F)c1F,0,0.53185827,3033 -102794,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.07102384,22764 -102823,CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.69786596,1135 -102867,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1c[nH]c2ccccc12,0,0.11889779,19851 -102869,CC(CCc1ccccc1)NC(=S)NC1CCCCC1,0,0.22601579,12332 -102880,O=C(NC1CCCc2ccccc21)c1ccccc1Cl,0,0.32228026,7898 -102890,COCCNc1nc(-c2cc(C)c(C)cc2C)cs1,0,0.5113538,3360 -102893,CC(CCc1ccccc1)NC(=O)CN(C)Cc1ccccc1F,0,0.12914403,19053 -102895,CCc1cccc(CC)c1-n1c(-c2cccnc2)n[nH]c1=S,0,0.33420858,7461 -102897,CN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)C1CCS(=O)(=O)C1,0,0.30012843,8717 -102902,CC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17694975,15551 -102916,Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.16037205,16764 -102917,CC(C)CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.08821179,21937 -102923,COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C)on1,0,0.18452367,15036 -102924,CN(C)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.33942497,7288 -102947,COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.106679186,20758 -102948,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccn2)cc1,0,0.071997605,22720 -102951,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1,0,0.36135632,6620 -102986,NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.5127353,3339 -102990,CP(=O)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.31228656,8232 -103007,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c(OC)c1,0,0.09766916,21354 -103008,Cc1nc(SCC(=O)NC(=O)NCc2ccco2)nc(C)c1C,0,0.20211998,13818 -103013,S=c1[nH]ccn1Cc1ccccc1,0,0.22418304,12435 -103016,Clc1ccc(-c2nnc(COc3ncnc4ccccc34)o2)cc1,0,0.3530159,6861 -103053,c1ccc(CSc2ncnc3ccccc23)cc1,0,0.45613176,4308 -103057,CC(C)N(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)C(C)C,0,0.3520344,6892 -103066,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1,0,0.06905107,22831 -103068,NNC(=O)Cn1cnc2ccccc21,0,0.18794884,14772 -103081,CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC,0,0.22578713,12346 -103101,CN=c1scc(-c2ccc(OC)cc2)n1/N=C(\C)c1cccnc1,0,0.52007955,3226 -103108,O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1,0,0.18888669,14695 -103113,CCN(CC)CCNC(=O)c1cc2ccccc2nc1Cl,0,0.2806478,9514 -103126,COc1ccccc1CC(=O)Nc1ccc(F)cc1F,0,0.22558191,12355 -103183,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])nc2)CC1,0,0.40306568,5444 -103184,CC(C)NC(=O)CN1CCN(C(=O)CCl)CC1,0,0.4877591,3754 -103189,C=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1,0,0.24223039,11433 -103203,CCOC(=O)C1CCN(C(=O)CSc2ccccc2Cl)CC1,0,0.09912708,21264 -103240,COc1ccc(Br)c(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.32808897,7667 -103284,CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccccc2F)cc1,0,0.136248,18528 -103292,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1,0,0.4414344,4619 -103313,OC(COCc1ccc2c(c1)OCO2)CN1CCCCC1,0,0.25345492,10790 -103315,O=C(NCC1CCCO1)c1cc2ccccc2nc1Cl,1,0.23034221,12087 -103323,Cc1ccc(C(=O)CSc2nnnn2-c2ccccc2)o1,1,0.25803575,10581 -103327,Cc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.21551585,12951 -103354,O=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.10789342,20684 -103355,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C,0,0.16453007,16447 -103358,CCc1nc2sccc2c(=O)n1N,0,0.3353333,7428 -103380,O=C(COC(=O)c1ccco1)Nc1ccccc1[N+](=O)[O-],0,0.10231113,21073 -103410,O=C(NCCCl)Nc1cccnc1Cl,0,0.28526336,9302 -103428,Cc1cc2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.8206039,333 -103436,O=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1,0,0.08177037,22268 -103448,COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC,0,0.54186213,2887 -103450,COc1cc(/C=N/NC(=O)Cc2csc(C)n2)ccc1OCC(C)C,0,0.3993117,5538 -103464,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.10296009,21025 -103478,O=C(c1cccc(C(F)(F)F)c1)N(c1ccccn1)C1CCCCC1,0,0.29913837,8763 -103480,COC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1,0,0.50574076,3463 -103481,CC(=O)Nc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,0.80983406,383 -103498,Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.0715818,22740 -103503,Cc1ccc(F)cc1NC(=O)c1cnccn1,0,0.18014003,15337 -103510,CC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.19822797,14050 -103518,Cn1c(SCC(=O)Nc2ccccc2)nnc1C(F)(F)F,0,0.12624994,19271 -103527,O=C(OCC(=O)N1CCOCC1)c1c(Cl)ccc(Cl)c1Cl,0,0.11088687,20470 -103529,COc1cc(OC)c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1OC,0,0.26206344,10389 -103532,O=C(CSc1nnc(Cc2ccccc2)o1)c1cc(F)ccc1F,0,0.2315729,12026 -103542,CCOc1ccccc1N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.33059478,7586 -103556,CC(C)(C)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.119932905,19747 -103576,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.08770017,21970 -103601,CCNC(=O)NC(=O)C(C)OC(=O)Cc1coc2cc3c(cc12)CCC3,0,0.16877684,16139 -103606,COc1ccc(/C=N/N2CCN(C)CC2)c(OC)c1OC,0,0.2993086,8753 -103607,COc1ccc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC,0,0.8137099,370 -103614,O=C(Nc1ccc(F)cc1)c1c(Cl)nc2ccccn12,0,0.4368565,4709 -103641,CCNc1ccc(C(=O)NN=C2CCCC2)cc1[N+](=O)[O-],0,0.20200254,13823 -103647,O=C(NCCCN1CCCC1=O)c1ccc(OC(F)(F)F)cc1,0,0.11643734,20035 -103658,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(Br)c1,0,0.10499488,20895 -103671,Cc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1,0,0.05952482,23113 -103686,COc1ccccc1-c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1,0,0.52270454,3182 -103704,O=c1cc(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)n12,0,0.5176661,3271 -103709,COc1ccc(/C=N/NC2=NCCCCC2)c(OC)c1,0,0.44237408,4604 -103711,COc1cccc(OC)c1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.19104454,14552 -103722,CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.20447524,13683 -103786,Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.31254715,8223 -103826,C/C(=N\NC(=O)C(N)=O)c1cccc(C(F)(F)F)c1,0,0.15714861,16996 -103829,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc(OC)c1OC,0,0.11375637,20249 -103832,O=C(COC(=O)CC1CC2CCC1C2)Nc1c(F)cccc1F,0,0.027957821,23422 -103836,O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.114984706,20146 -103841,CC(C)(C)C(=O)NC(=S)Nc1ccccn1,0,0.18259461,15152 -103864,N#CCCN(C(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1,0,0.15778628,16945 -103881,CCc1nnc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)s1,0,0.5704717,2493 -103917,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.11919536,19816 -103961,CCCCC(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1,0,0.4298467,4840 -103970,Cc1c(N=c2scc(-c3ccccc3)n2CCO)c(=O)n(-c2ccccc2)n1C,0,0.3807549,6050 -103996,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cl)cc(OC)c1OC,0,0.17274953,15856 -103997,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-],0,0.19130234,14526 -104003,CN(C)/C=N/c1sc2c(c1C#N)CCCC2,0,0.42043325,5042 -104014,COc1ccccc1-n1c(-c2ccccc2)c[n+]2c1CCc1ccccc1-2,0,0.76940453,594 -104030,COc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1,0,0.45805687,4277 -104044,CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccccc3)ccc21,0,0.17317839,15823 -104046,COCCN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2C)S1,0,0.19248085,14437 -104067,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.09637721,21430 -104076,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1,0,0.26159593,10416 -104083,O=C(OCc1nnc(-c2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Cl,0,0.2669849,10169 -104096,Cc1cc(NC(=O)COc2cccnc2[N+](=O)[O-])no1,0,0.11434563,20204 -104102,CCNc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.624731,1821 -104104,CC(C)NC(=O)NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.24925771,11028 -104114,CCO/C=C1/C(=O)N(c2ccccc2OC)C(=O)c2ccccc21,0,0.63139045,1739 -104139,CC1CCCCC1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1,0,0.047767278,23326 -104172,CN1CCCC(OC(=O)c2cc(Cl)cc(Cl)c2)C1,0,0.31170413,8257 -104231,Cc1ccccc1-n1nnnc1SCC(=O)NCC1CCCO1,0,0.118427284,19886 -104234,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C,0,0.09964026,21230 -104237,CCOC(=O)NC(=O)CSc1ccc2ccccc2n1,0,0.27130303,9980 -104239,CC1Cc2ccccc2N1C(=O)CSc1nncn1C,0,0.12629999,19266 -104271,COCCNC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.14075075,18212 -104284,CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)cc(OC)c2)cc1OCC,0,0.19422445,14317 -104298,Cc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.1228485,19537 -104311,CC1(C)CC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.16534273,16386 -104312,CCCCNC(=S)Nc1ccccc1Cc1ccccc1,0,0.32889944,7642 -104319,CCN(C(=O)CSc1nnc2nc(C)cc(C)n12)c1ccccc1,0,0.11226815,20355 -104330,CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1OC(F)F,0,0.37145302,6311 -104332,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1cccc([N+](=O)[O-])c1,0,0.45177126,4395 -104339,O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.26911917,10075 -104356,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.09720631,21382 -104368,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1,0,0.20890398,13393 -104380,CCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1,0,0.1656307,16359 -104393,CNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.073858276,22643 -104400,Cc1cc(C)cc(NC(=O)COC(=O)c2cc(C)oc2C)c1,0,0.18048604,15316 -104403,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.30825195,8395 -104409,N#CCCN(Cc1cccnc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.13352717,18728 -104424,COc1cc(SC)ccc1C(=O)OCC(=O)NCC(C)C,0,0.12457625,19395 -104431,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nccc(C)n1,0,0.24474387,11284 -104463,Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12,0,0.74137306,784 -104489,C/C(=N\Nc1ccccn1)c1ccc(C#N)cc1,0,0.31607595,8092 -104495,C/C(=N\Nc1ccccn1)c1cccs1,0,0.2242526,12430 -104498,COc1ccc2oc(C(=O)NN3C(C)CCCC3C)c(C)c2c1,0,0.27504694,9795 -104533,CCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.1509099,17453 -104553,CSc1ccccc1NC(=S)NC1CCCCC1,0,0.18029521,15328 -104566,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1C,0,0.75140846,729 -104573,CC(C)(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.48686004,3767 -104576,CN=c1scc(-c2ccccc2F)n1/N=C(\C)c1cccnc1,0,0.4015068,5483 -104610,Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)cc1,0,0.46255326,4196 -104620,Cc1ccc(-c2nn3cnnc3c3ccccc23)cc1C,0,0.38857934,5821 -104639,COCCNC(=O)COC(=O)c1cccnc1SC,0,0.07385782,22644 -104642,CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.09683271,21399 -104686,O=C(COc1ccccc1)NCC(=O)NC1CCCCC1,0,0.0523443,23265 -104688,Cc1ccc(Cl)c(NC(=O)CN2CCNC(=O)C2)c1Cl,0,0.19325364,14389 -104690,COc1cccc(NC(=S)C(C#N)=C2N(C)c3ccccc3N2C)c1,0,0.59984845,2113 -104703,Cc1ccc(NC(=O)C(c2ccccc2)N(C)C)cc1Cl,0,0.22388922,12454 -104714,CCc1ccc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.1622846,16622 -104730,Cc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1,0,0.25730008,10614 -104734,CCC1(CC)NC(=O)N(Cc2nc3ccccc3s2)C1=O,0,0.23412137,11875 -104765,O=c1c2ccccc2nnn1COc1ccc(Cl)cc1Br,0,0.38280675,5993 -104772,Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1,0,0.5974775,2150 -104774,C/C(=N\N1C(=O)CSC1=S)c1ccc(Br)cc1,0,0.36900815,6383 -104785,CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.29848418,8787 -104789,CCn1c(C)nc2c(C)[n+](CC(=O)c3ccc(Br)cc3)ccc21,0,0.46948978,4073 -104790,Cc1cc(NC(=O)CC(F)(F)F)n(-c2ccccc2)n1,0,0.36283842,6580 -104797,CC(Oc1ccccc1)C(=O)NN1Cc2ccccc2C1=N,0,0.18663162,14873 -104826,O=c1[nH]c(O)c(N=Nc2cc(C(F)(F)F)ccc2Cl)c(=O)[nH]1,0,0.4218041,5016 -104847,CCCCOc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)[nH]c(=S)c2C#N)cc1,0,0.8689987,144 -104849,C=C1C(C(=O)Nc2ccc(OCC)cc2)C1C(=O)Nc1ccc(OCC)cc1,0,0.39762843,5576 -104862,CCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1,0,0.19557704,14230 -104876,CCCNC(=O)COC(=O)/C=C/c1ccc(C)o1,0,0.15139669,17418 -104895,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1F,0,0.054945495,23217 -104911,CCOC(=O)c1c(/N=C/N(C)C)sc(C=O)c1-c1ccccc1,0,0.8295422,289 -104921,Cc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O,0,0.1912825,14528 -104967,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc2c(s1)CCC(C)C2,0,0.1278947,19148 -104968,Nc1nnc(SCC(=O)OCC(=O)c2ccccc2)s1,0,0.120527945,19708 -104971,COCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3250613,7795 -104974,Cc1ccc(OP(=O)(Nc2ccccn2)Oc2ccc(C)cc2)cc1,0,0.5191602,3236 -104978,COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC,0,0.3630914,6573 -104980,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)CCC3)C2=O,0,0.11885062,19856 -104995,Clc1ccccc1OCc1nnc2n1CCCCC2,0,0.20897351,13390 -105004,COc1cc(CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.16524854,16393 -105011,CCn1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccc(C)nc21,0,0.39512143,5641 -105041,CN(C)C(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.2811905,9488 -105043,COC(=O)CC1NCCc2cc(OC)c(OC)cc21,0,0.22553183,12359 -105052,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2C,0,0.46258903,4194 -105061,O=C(N/N=C/c1ccccc1OC(F)F)NC1CCCCC1,0,0.30599564,8486 -105069,CC1CCCCN1C(=S)NC(=O)c1cccs1,0,0.19602668,14190 -105071,CC[N+]1(CC(O)COC2CC(C)CC(C)(C)C2)CCOCC1,0,0.1781016,15470 -105083,Cc1cnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.48197073,3850 -105084,CCn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.53639674,2975 -105097,Cc1nc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2s1,0,0.4489015,4448 -105099,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.17768608,15491 -105113,CCOc1ccc2c(c1)nc(NCCCO)n2Cc1ccccc1,0,0.56286347,2583 -105116,Cc1cc(C[n+]2cc(Br)ccc2N)c2ncccc2c1,0,0.69020283,1192 -105131,COc1cc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc(OC)c1OC,0,0.7648721,627 -105132,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nnc(C(C)C)s2)c1,0,0.34578624,7093 -105137,O=C(OCc1nnc(-c2ccccc2)o1)C12CC3CC(CC(Br)(C3)C1)C2,0,0.18318704,15107 -105151,CC1(C)CC(=O)C(N=Nc2ccc(OC(F)F)cc2)=C(O)C1,0,0.38832322,5829 -105159,CCc1cc2c(SCC(=O)NC(=O)c3cccn3C)ncnc2s1,0,0.37889355,6096 -105188,O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.47649452,3942 -105198,O=C(COC(=O)c1ccc(CO)cc1)Nc1ccc(OC(F)F)cc1,0,0.16773574,16206 -105202,Cc1cc(N)n2nc(C(F)(F)F)nc2n1,0,0.17965294,15375 -105205,CCOP(=O)(OCC)/C(C#N)=C(\O)c1ccc(OC)cc1,0,0.33802235,7333 -105208,Cc1nc2ccc(NC(=O)Cc3ccc(Br)cc3)cc2s1,0,0.24297728,11389 -105209,Nc1ccc(Br)c[n+]1Cc1cccc2cccnc12,0,0.5718063,2484 -105220,CCN1CCCC(OC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)C1,0,0.46802747,4108 -105225,O=C(CSc1nnnn1-c1ccccc1)c1ccco1,0,0.28428137,9346 -105240,Cc1nnc(SCC(=O)NC(=O)NC(C)C)s1,0,0.084924385,22114 -105272,Cc1cc(C(=O)NP(=O)(N2CC(C)OC(C)C2)N2CC(C)OC(C)C2)c(C)n1C1CC1,0,0.19223689,14452 -105276,CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)C1CCS(=O)(=O)C1,0,0.084935375,22112 -105277,COc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1,0,0.29371235,8949 -105278,C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc(N2CCOCC2)cc1,0,0.20748457,13493 -105306,COc1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.22839871,12194 -105313,Cc1sc2ncnc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.28899,9151 -105325,Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.12928681,19040 -105340,Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])n1,0,0.21250439,13163 -105367,Cc1cc(NC(=NC2CC2)c2ccccc2F)n(-c2ccccc2)n1,0,0.3146621,8142 -105378,CSc1ccc(CN(C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.08876628,21909 -105386,CCCNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.18175909,15224 -105398,Cc1ccc(OCc2csc(N)n2)cc1,0,0.23737763,11694 -105404,Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,1,0.098245196,21314 -105420,CCOC(=O)c1nc(NCCc2ccccc2)sc1C,1,0.35141075,6919 -105428,S=P(Nn1cnnc1)(c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.42071855,5034 -105429,CCc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2ccncc2)cc1,0,0.12756796,19177 -105450,COc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.09123155,21748 -105458,CCOC(=O)c1cc2c(=O)[nH]c(C(Cl)(Cl)Cl)nc2o1,0,0.34607953,7082 -105469,CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.37986565,6073 -105498,C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1,0,0.3454727,7106 -105508,COc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1,0,0.124152586,19432 -105545,CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.38533935,5904 -105566,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.110531256,20498 -105567,O=c1[nH]nc(-c2ccccc2)c2nn(-c3ccccc3)cc12,0,0.70079195,1114 -105606,CSc1cccc(NC(C)C(=O)NCc2ccccc2)c1,0,0.20225486,13806 -105627,CN(Cc1cccc(F)c1)CC(O)COCc1ccccc1Cl,0,0.46473005,4160 -105630,CCCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.18524033,14978 -105635,CC(C)CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.13749757,18438 -105655,O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1,1,0.67090297,1356 -105659,CC(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Cl)s1,0,0.2241307,12437 -105664,CC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.09507078,21515 -105699,O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(F)c(F)c1,0,0.1082138,20656 -105701,CC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.1939221,14338 -105754,Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1,0,0.07458513,22611 -105791,CCOc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)(C)CS2)cc1,0,0.46177113,4208 -105812,CC1CCCC(C)N1/N=C/c1ccc(N(C)C)cc1,0,0.28830186,9184 -105817,COCCNC(=O)NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1,0,0.10490709,20905 -105826,COc1cccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1,0,0.14812785,17685 -105828,COc1ccc(Cl)cc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.3296465,7615 -105831,CC(=O)N1CCCSC1=Nc1ccccc1,0,0.21983628,12698 -105835,CC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N,0,0.05277918,23259 -105842,CCOC(=S)SCc1cn2cccc(C)c2n1,0,0.2736794,9872 -105877,Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1,0,0.30981618,8338 -105892,O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(-c2nnco2)cc1,0,0.5477794,2800 -105893,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCCC2)cc1OCC,1,0.080196716,22332 -105897,O=C(NC(=S)NCCO)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.31874883,8003 -105903,Fc1cccc(F)c1/C=N/N1CCOCC1,0,0.06512543,22961 -105922,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.12250024,19575 -105928,C=CCNC(=S)/C(=C(/[O-])c1ccccc1Br)[n+]1ccccc1,0,0.20153044,13848 -105938,CN(C)S(=O)(=O)c1ccc2nnn(O)c2c1,0,0.18145713,15251 -105954,CCOC(=O)C1CCCN(c2oc(-c3ccc(F)cc3)nc2C#N)C1,0,0.30001232,8725 -105966,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C,0,0.1367553,18497 -105973,Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c([N+](=O)[O-])n1,0,0.7952565,456 -106030,C=CCN(CC=C)C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.35236293,6878 -106057,COc1ccc(NC(=O)Cc2coc3cc(C)ccc23)cn1,0,0.37199673,6296 -106058,CCc1cc2c(=O)n(Cc3ccccc3)c(SC3CCOC3=O)nc2s1,0,0.5173546,3275 -106069,Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1,0,0.600601,2104 -106083,CN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.079364516,22377 -106084,COc1ccc(C)cc1NC(=O)CC(NC(C)=O)c1ccccc1,0,0.15602817,17070 -106108,CN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1,0,0.19054471,14586 -106114,COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(Cl)cc1,0,0.3454204,7110 -106123,CC(=O)Nc1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.24575822,11228 -106138,CCC(C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S,0,0.12608781,19280 -106141,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.18264553,15148 -106172,COCC(C)n1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,0,0.5010969,3538 -106190,CC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2,0,0.18974692,14640 -106198,CN(CC(=O)Nc1ccccc1Br)c1ncnc2sccc12,0,0.28099456,9497 -106210,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1,0,0.09639201,21427 -106223,COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC,0,0.23622128,11757 -106253,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccn1,0,0.11406273,20228 -106255,CCSc1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.15946537,16814 -106267,Cc1cc(C)n2nc(C(=O)NC(c3ccccc3)c3ccccc3)nc2n1,0,0.3567585,6759 -106268,COc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1,0,0.6530381,1505 -106283,CCc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1,0,0.27218515,9948 -106298,CC(O)CN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.5901018,2241 -106303,N#Cc1c2n(c(=S)n(-c3ccc(OC(F)F)cc3)c1=O)CCCCC2,0,0.46084675,4224 -106315,COc1cc(CCC(=O)OCC(=O)NCc2ccccc2)cc(OC)c1OC,0,0.13576281,18567 -106321,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.37625822,6183 -106334,COc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cn1,0,0.42640585,4905 -106343,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC(C)(C)C,0,0.11935327,19796 -106387,CN(CCOc1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.22298656,12505 -106390,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(OC)cc1,0,0.092289925,21693 -106393,Cc1nc2cc(C)c(C)cc2s1,0,0.13977036,18278 -106407,COc1ccc(-c2nc(NC(=O)CSCCO)sc2C)cc1,0,0.500765,3545 -106408,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.15220375,17357 -106411,Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.28567004,9289 -106422,CCOc1ccc(S(=O)(=O)NN=C2CCN(C(C)=O)CC2)cc1,0,0.09103796,21761 -106423,COc1ccc(C/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.37135312,6312 -106428,NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13247457,18809 -106429,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C2=O,0,0.07315317,22684 -106430,CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)CC(=O)NC1CCS(=O)(=O)C1,0,0.106018364,20813 -106433,CN1CCN(c2nc(-c3cccs3)cs2)CC1,0,0.30063316,8698 -106436,COc1ccc(Br)cc1CN(C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.29564226,8886 -106450,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.076332964,22516 -106451,CC1Cc2ccccc2N1CC(=O)NC(=O)NC(C)(C)C,0,0.17306381,15836 -106457,CC(C)(C)NC(=O)CSc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.09362537,21606 -106480,COc1ccc(OC)c(NC(=O)c2ccno2)c1,0,0.16923217,16098 -106486,CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S,0,0.3587994,6703 -106489,CSc1ccc(/C=C/C(=O)Nc2ccccc2)cc1,0,0.5513856,2744 -106496,Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1,0,0.41368964,5198 -106533,N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccccn1,0,0.5960275,2165 -106562,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1,0,0.15443574,17184 -106578,O=C(O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.100180596,21202 -106590,C/C(=N\OCC(=O)Nc1ccccc1C(=O)O)c1cccs1,0,0.084208876,22153 -106616,COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.28927755,9132 -106624,C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.2495401,11004 -106630,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(OC(F)F)c2)cc1,0,0.1796434,15376 -106639,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.14536028,17897 -106654,Cc1cc(C(=O)NC(C)CCC(C)C)c2ccccc2n1,0,0.28053072,9523 -106661,CC(=O)c1cccc(NC(=O)C(NC(C)C)c2ccccc2)c1,0,0.22418427,12434 -106671,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)CC(C)O1,0,0.12262604,19559 -106678,CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1,1,0.17390919,15769 -106684,COc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC,0,0.13374317,18712 -106743,O=C(CO/N=C/c1ccccc1OC(F)F)NCc1ccco1,0,0.2593477,10523 -106760,COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC,0,0.105730884,20840 -106767,CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC,0,0.69292,1169 -106769,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(C(=O)OC)cc3)cc2)cc1,0,0.40568513,5373 -106801,CCNc1sc(C(=O)OCC)c(N)c1C#N,0,0.3043632,8552 -106803,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.06426941,22986 -106809,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1,0,0.20285128,13766 -106813,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,0,0.24002635,11563 -106819,CCOc1ccccc1NC(=O)c1nc(-c2ccccc2)oc1C,0,0.67208654,1336 -106820,CCC(CC)NC(=O)c1cccc(Oc2ccccc2)c1,0,0.2783907,9629 -106828,CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.11076581,20485 -106839,Cc1c(Cl)cccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.06090692,23087 -106840,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(SC(F)F)cc1,0,0.21345967,13095 -106852,O=C(O)c1ccccc1OCc1ccccc1Cl,0,0.22754845,12235 -106861,Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,0,0.27433062,9833 -106893,CCN=c1sc(C(=O)Nc2ccccc2)c(C)n1CC,0,0.34312767,7170 -106894,Cc1ccc(NC(=O)CSc2ncccn2)cc1F,0,0.12365162,19477 -106901,O=C(CN1CCN(c2ccccc2F)CC1)NC(=O)NCc1ccccc1,0,0.21650213,12886 -106908,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.42321572,4984 -106932,Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1,0,0.23676632,11724 -106936,CN(C)CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.37003332,6353 -106937,Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])n1,0,0.082259126,22246 -106957,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCO)Cc1ccccc1,0,0.4422111,4605 -106980,CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1nccs1,0,0.07938047,22376 -106982,CCOc1ncccc1C(=O)OCC(=O)c1ccc(OC)c(OC)c1,0,0.1996889,13955 -106992,Nc1ccccc1SCc1ccccc1,0,0.38077292,6049 -106996,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(C(N)=O)cc1,0,0.22205408,12555 -107028,O=[N+]([O-])c1ccc(Cl)c2cccnc12,0,0.5522021,2731 -107030,COc1ccc(OC)c(C2CCCN2)c1,0,0.22114651,12612 -107038,CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2Cl)c1C,0,0.5393958,2931 -107048,CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCC1,0,0.0696005,22812 -107066,CC(C)=N/N=C(\N)SCc1ccccc1,0,0.20047154,13899 -107072,CCCCNC(=O)COC(=O)c1ccccc1F,0,0.10726726,20720 -107094,CC(=O)c1ccc(OCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.23953064,11583 -107103,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.098344386,21310 -107109,O=C1CN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2N1,0,0.18333443,15100 -107122,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1,0,0.261203,10442 -107123,O=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O,0,0.100203104,21201 -107133,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1F,0,0.15618038,17059 -107156,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCCCC1CO,0,0.1569015,17010 -107198,C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)C2CC=CCC2C1=O,0,0.08327354,22195 -107210,CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)c1,0,0.061674774,23063 -107218,O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)c1,0,0.3593722,6683 -107224,CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.15557128,17108 -107235,O=C(O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.15528034,17128 -107264,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1,0,0.24922173,11033 -107282,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.088218495,21936 -107308,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1SC,0,0.2401618,11554 -107330,CCN(CC)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl,0,0.2158865,12924 -107331,CC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2ccccc2[nH]1,0,0.13472359,18639 -107337,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1,0,0.47550574,3963 -107339,CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1,0,0.44649816,4514 -107340,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O,0,0.43836665,4676 -107354,Nc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.15652312,17034 -107359,CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1,0,0.17887156,15424 -107374,CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.092931375,21651 -107377,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.3731439,6264 -107380,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.11846456,19883 -107408,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC)C1CCS(=O)(=O)C1,0,0.16872934,16143 -107438,COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.13391149,18703 -107450,COc1ccc(C(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.11388092,20240 -107467,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.056183334,23190 -107468,CSc1ccccc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.13420159,18680 -107475,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.08265062,22226 -107479,O=C(COC(=O)c1ccc(O)cc1)Nc1ncc(Cl)cc1Cl,0,0.2105431,13289 -107485,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.32396665,7829 -107492,CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16974474,16061 -107505,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1CCOCC1,0,0.53448826,3000 -107530,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3=NCCS3)cc2)cc1,0,0.24499746,11269 -107533,CCN(CCO)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.3697803,6361 -107537,Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.06365986,23000 -107559,Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1S(=O)(=O)N(C)C,0,0.08229002,22242 -107567,O=C(O)CC1(CC(=O)Nc2ccc(Br)cc2)CCCCC1,0,0.13112536,18905 -107576,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.31028745,8316 -107581,O=C(O)/C(=C\c1ccccc1OC(F)F)Sc1nnc(-c2ccc(F)cc2)o1,0,0.40008822,5526 -107585,O=C(O)Cc1coc2cc3c(cc12)CCC3,0,0.216982,12859 -107603,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.15366201,17235 -107611,COc1ccc(/C=C/C(=O)Nc2cc(F)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.34479406,7124 -107613,COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1,0,0.2645043,10267 -107620,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1,0,0.19625033,14183 -107628,NC(=O)C(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.21814716,12802 -107633,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.1829342,15120 -107640,O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2O)CC1,0,0.26049185,10469 -107654,O=C(O)Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,0,0.24292752,11398 -107674,CC(C)OC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.6403453,1648 -107679,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.12670715,19232 -107727,O=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.13338777,18737 -107741,CN(CCC#N)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11115916,20444 -107742,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1,1,0.4769424,3935 -107748,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(Cc2ccco2)C1,0,0.11901695,19835 -107749,CCOC(=O)C/C(C)=N/NC(=O)CNc1cccc(Cl)c1C,0,0.1390632,18332 -107754,CSc1ccc(CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.5013668,3530 -107767,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1,0,0.16364393,16517 -107772,COc1ccc(CN(C)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c(OC)c1,0,0.57418454,2452 -107776,COc1cccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1,0,0.32846242,7656 -107782,COc1ccc(S(=O)(=O)N(C)C)cc1NC(C)C(=O)Nc1cccc(C#N)c1,0,0.111992665,20380 -107786,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1-c1ccc(Br)cc1,0,0.45066947,4418 -107788,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.08866813,21913 -107810,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.2045578,13677 -107811,CC(C)CC(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.13007571,18973 -107814,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1,0,0.0900877,21828 -107816,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl,0,0.08902566,21889 -107825,Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.20935357,13364 -107826,CCC(C)(C)NC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.43961275,4650 -107834,O=C(N/N=C/c1ccncc1)c1cccc(N/N=C/c2ccncc2)c1,0,0.55489886,2685 -107843,O=C(CSCc1c(Cl)cccc1Cl)NN=C1CCCC1,0,0.27405387,9850 -107853,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.31861997,8007 -107861,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,0,0.16307236,16556 -107895,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.34590447,7090 -107903,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.24034788,11543 -107931,CC(=O)c1ccc(O)c(CSc2nncn2C)c1,0,0.13214412,18827 -107935,O=C(COC(=O)c1ccccc1O)Nc1ncc(Cl)cc1Cl,0,0.20709051,13520 -107940,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F,0,0.43653226,4718 -107947,CC(C)CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.09357192,21611 -107957,COCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.1480505,17691 -107959,CN(C)CCCNS(=O)(=O)c1ccc(Cl)s1,0,0.22336736,12483 -107976,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C,0,0.12648848,19251 -107980,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.06242875,23040 -107982,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCO2,0,0.19480869,14279 -108001,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1=O,0,0.09517189,21510 -108031,CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C)cc1,0,0.47591072,3953 -108067,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.26939312,10064 -108069,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1C,0,0.2819985,9444 -108071,NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.13486412,18628 -108110,COCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C,0,0.16575177,16350 -108114,O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1ccc(F)cc1Cl,0,0.37206465,6294 -108120,CN(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCCC1,0,0.08370236,22173 -108140,CC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl,0,0.09428199,21567 -108141,O=C(O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.46213517,4205 -108160,COc1ccccc1OCCC(=O)O,0,0.13172878,18854 -108164,COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC,0,0.07700285,22488 -108174,Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)O,0,0.36990115,6357 -108182,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1,0,0.2589974,10540 -108183,CNS(=O)(=O)/C=C/c1ccccc1,0,0.53292114,3017 -108191,O=C(Cn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09878233,21286 -108210,CNS(=O)(=O)c1cccc(C(=O)OCc2cc(C(C)=O)ccc2OC)c1,0,0.13203128,18834 -108228,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1,0,0.083321966,22191 -108247,CC(=O)N(c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.47535926,3970 -108256,COc1ccccc1C(=O)COC(=O)c1ccccc1O,0,0.22141185,12596 -108277,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)Cc1ccccc1,0,0.105724126,20841 -108295,COCCNC(=O)COc1ccc(C)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1,0,0.14240457,18110 -108307,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)NCC1CCCO1,0,0.070709325,22773 -108313,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08296809,22211 -108324,COc1ccc(N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1,0,0.5396286,2926 -108330,COc1cccc(Cn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.13045204,18949 -108333,Cc1nc2ccccc2c(C)c1C(=O)c1ccccc1,0,0.64431083,1604 -108349,Nc1nc(COc2ccc(Cl)cc2)cs1,0,0.29324073,8971 -108360,CS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.16656768,16290 -108394,Nc1ccc(Sc2nc3ccccc3[nH]2)cc1,0,0.5990448,2126 -108422,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10066867,21180 -108424,CCOC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.108621284,20629 -108432,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CCS(=O)(=O)C1,0,0.065658115,22950 -108434,Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1C,0,0.55543005,2677 -108469,CCOc1ccc(C(C)=O)cc1CN1C(=O)C(=O)N(CC)C1=O,0,0.14378016,18013 -108473,CN(C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2087544,13402 -108474,CN(C(=O)COC(=O)c1cncc(Br)c1)C1CCS(=O)(=O)C1,0,0.11023538,20527 -108477,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCN2CCCC2=O)c1,0,0.059354026,23120 -108487,COc1ccccc1N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1,0,0.1488666,17620 -108496,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc2c(c1)OCO2,0,0.076733164,22498 -108501,ClCc1cc2ccccc2nc1Cl,0,0.7133417,1008 -108502,O=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1,0,0.13718043,18460 -108539,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.06221885,23048 -108543,COc1cc(/C=C(\C#N)C(=O)NC(C)C)cc(Cl)c1O,0,0.71591777,985 -108574,Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1,0,0.18930016,14662 -108590,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)ccc1Cl,0,0.19253303,14435 -108597,CCOc1ccc(C(C)NC(=O)c2cccnc2OCC)cc1OCC,0,0.3127147,8217 -108609,O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.70368224,1086 -108625,O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)cc2)nc2ccccc12,0,0.83972245,241 -108626,O=C(O)C(Sc1ccncn1)c1ccccc1,0,0.20797408,13466 -108636,CCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]c1=O,0,0.10163003,21120 -108660,O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1,0,0.115122095,20136 -108668,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.09058699,21792 -108689,CCOC(=O)NC(=O)CSc1nnc(C2CC2)n1Cc1ccco1,0,0.14368595,18017 -108722,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1,0,0.11036701,20518 -108728,S=C(NCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.39993608,5528 -108733,O=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1,0,0.13973366,18285 -108740,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N,0,0.21449816,13013 -108741,CN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1,0,0.430079,4832 -108762,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.14533603,17898 -108774,CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.104049735,20958 -108778,O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1ccccc1O,0,0.19768567,14083 -108790,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl,1,0.63859355,1662 -108793,CSCCC(NC(=O)c1ccc(Br)cc1)C(=O)O,0,0.15028055,17506 -108855,O=C(CSc1nc(-c2ccccc2)cs1)NCCN1C(=O)CSC1=O,0,0.12198029,19614 -108865,COc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)cc1,0,0.46038803,4236 -108873,COc1cc(C(=O)NCC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.29728362,8831 -108882,CC(C)n1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.092606686,21674 -108911,COc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cn1,0,0.5626618,2588 -108954,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,0,0.35420808,6838 -108955,COc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,0,0.31743804,8043 -108969,CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.19211403,14462 -108974,CCN(N)C(=S)Nc1ccc(F)cc1,0,0.23838654,11648 -108984,CC1CCN(C(=O)COC(=O)CCc2c[nH]c3ccccc23)CC1,0,0.048455972,23316 -108988,Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C)n2C)n1,0,0.17675056,15561 -108991,O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.36277968,6584 -108993,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F,0,0.35964575,6674 -109021,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1,0,0.111851946,20391 -109041,O=C(O)C(Cc1ccccc1)N1C(=O)CCC1=O,0,0.12706399,19208 -109056,NN(CCO)C(=S)Nc1ccc(Cl)cc1,0,0.2726028,9922 -109071,Cn1c(=O)c(C(=O)COc2ccc(F)cc2Cl)c(N)n(Cc2ccccc2)c1=O,0,0.5189879,3241 -109077,CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2ccsc2=N)cc1,0,0.13354632,18724 -109091,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccc(Br)c1,0,0.3671841,6439 -109093,CCCSc1nsc(NC(=O)c2cccnc2OCC)n1,0,0.27830666,9634 -109095,CC(=O)Nc1ccc(-c2csc(NC(C)c3ccccc3)n2)cc1,0,0.52877134,3083 -109135,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.10459816,20921 -109175,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.2015225,13850 -109186,FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,1,0.34017164,7264 -109214,COCC(C)NC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.14749934,17747 -109223,Cc1cc(C)c(C)c(S(=O)(=O)NC(C(=O)O)C(C)C)c1C,0,0.15783814,16941 -109229,CO/N=C/C=C1/N(C)c2ccccc2C1(C)C,0,0.513745,3328 -109234,COc1ccccc1NC(=O)Cc1noc(CSc2nnc(C)n2C)n1,1,0.107994385,20677 -109260,CCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC,0,0.16435923,16462 -109263,O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.19280906,14419 -109273,Cc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C,0,0.21525103,12968 -109275,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1,0,0.11481737,20165 -109277,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)NC(N)=O)CC1,0,0.07106481,22762 -109292,CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0,0.8264785,304 -109305,Nc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1,0,0.191693,14497 -109313,COc1ccc(Cl)cc1C(=O)NNC(=O)CCNC(C)=O,0,0.077611834,22458 -109318,Fc1ccc(F)c(C2=NNC(=NCC3CCCO3)SC2)c1,0,0.38563776,5893 -109356,CC(C)c1ccccc1NC(=S)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13532655,18601 -109359,CSc1ccccc1NC(=O)COC(=O)c1ccccc1O,0,0.115648866,20097 -109365,O=C(NCCc1ccc(F)cc1)c1n[nH]c2ccccc12,0,0.3041207,8563 -109369,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC(C)C(=O)c1ccccc1,0,0.2471297,11150 -109419,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccccc2)CC1,0,0.097732686,21349 -109432,COc1ccc(CCNC(=O)c2n[nH]c3ccccc23)cc1,0,0.30822778,8398 -109440,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.100281246,21195 -109457,CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)[nH]c2c1,0,0.4294913,4848 -109474,C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccs1,0,0.33268344,7505 -109475,CC1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.09703055,21390 -109484,Cc1cc(C)c(C)c(S(=O)(=O)N2CCNCC2)c1C,0,0.26393124,10298 -109492,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccccc1F,0,0.29648903,8860 -109510,COc1cc(C(=O)NC(CCSC)C(=O)OCC(=O)C(C)(C)C)cc(OC)c1OC,0,0.16952717,16078 -109511,Cc1ccccc1-n1nnnc1SCc1cc(=O)n2ccsc2n1,0,0.30346957,8586 -109514,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1C,0,0.14894006,17612 -109520,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCC1CCCO1,0,0.09902983,21270 -109537,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(C)(C)C,0,0.0896292,21852 -109539,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1,0,0.048337225,23318 -109548,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.07617446,22520 -109550,COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.17483404,15704 -109557,Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.4004501,5516 -109567,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.18466741,15027 -109570,Cc1cccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1,0,0.5162798,3292 -109573,CCOc1ccc(-c2csc(NC(=O)CSCC(=O)O)n2)c2ccccc12,0,0.5801581,2359 -109585,O=S(=O)(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1,0,0.5262579,3123 -109588,O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.11236323,20346 -109594,Cc1nsc(N)c1C(=O)O,0,0.108498,20637 -109595,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(C)cc2)cc1,0,0.12758592,19173 -109599,O=C(O)c1cc([N+](=O)[O-])cc2c1nnn2O,0,0.17865074,15439 -109607,CC(c1nc2ccccc2c(=O)[nH]1)N(C)CCOc1ccc(Cl)cc1,0,0.51469475,3316 -109633,CC(C)N(C(=O)COC(=O)CNS(=O)(=O)c1ccccc1F)c1ccccc1,0,0.1276952,19164 -109668,Cc1ccc(C)c(C(=O)COc2ncnc3ccccc23)c1,0,0.49789554,3584 -109676,COc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1OC,0,0.07598387,22530 -109682,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1cccc([N+](=O)[O-])c1,0,0.25079829,10941 -109690,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1,0,0.04840008,23317 -109719,CC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C,0,0.6526785,1508 -109762,COc1ccc(C(C)=O)cc1COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1,0,0.18790884,14776 -109774,Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10763295,20700 -109788,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)c1,0,0.11386622,20241 -109793,COc1cccc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c1,0,0.49735263,3590 -109795,COc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O,0,0.19352043,14370 -109810,COc1cc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC,0,0.36337507,6563 -109814,Cc1cc(-n2c(C)cc(C(=O)COc3ccc([N+](=O)[O-])cc3)c2C)no1,0,0.54576063,2831 -109821,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.39071715,5761 -109822,Cn1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.12762554,19171 -109827,CCOC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.32706717,7710 -109854,O=C(/C=C/c1cccc(F)c1)Nc1nccs1,0,0.48888725,3729 -109855,O=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2,0,0.22031772,12668 -109879,O=C(CSc1ncccn1)NCc1cccc(Cl)c1,0,0.11352466,20269 -109893,C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.21204378,13200 -109909,Cc1cc(C)c(NC(=O)CCCSc2nnc(N)s2)c(C)c1,0,0.26027116,10476 -109936,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC(C)C,0,0.19838174,14043 -109954,CO/N=C(\CCC(=O)O)c1cccs1,0,0.18157943,15242 -109960,COc1ccccc1N1CCN(C(=O)C2CCCCN2S(=O)(=O)c2ccc(C)cc2)CC1,0,0.17684227,15557 -109968,Cc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1,0,0.08624899,22044 -109971,CCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1,0,0.37911066,6091 -110011,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccccc1OC(F)F,0,0.17417581,15750 -110031,CN1CCN(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1,0,0.42571306,4918 -110041,COc1ccc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.21081565,13273 -110062,COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.1965129,14163 -110067,O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-],0,0.11765994,19949 -110079,Cc1c(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)n(-c2ccccc2)n1C,0,0.10442268,20937 -110088,COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1,0,0.46403924,4175 -110109,O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccc(Cl)cc2)o1,1,0.6555376,1487 -110125,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16474,16432 -110146,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c([N+](=O)[O-])c1,0,0.11896047,19841 -110161,COc1ccc(NC(=O)CN(C)C(=O)c2oc3ccccc3c2C)cc1,0,0.27954316,9576 -110162,CC(Sc1nc2ccccc2s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.27093726,9999 -110172,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.2622631,10380 -110179,CCOC(=O)Cc1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.2027183,13772 -110184,O=C(CN(CCO)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1771442,15536 -110190,CC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C,0,0.15910126,16847 -110219,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.33711925,7369 -110238,CC(C)n1c(O)c(N=NC(=O)Cc2csc(N3CCOCC3)n2)c2ccccc21,0,0.4108874,5254 -110263,CC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NCc1ccccc1,0,0.14703307,17777 -110273,COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)cc1,0,0.67976135,1281 -110292,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.05787174,23155 -110293,Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCC1,0,0.05150229,23279 -110297,Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1C,0,0.29351392,8961 -110299,COc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.04814193,23320 -110315,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1,0,0.30694658,8446 -110319,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.09978117,21219 -110338,Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)n1,0,0.4467808,4503 -110339,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.17794982,15478 -110347,C=CCSC1=NN2CCS(=O)(=O)N=C2S1,0,0.14832854,17667 -110348,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.2744927,9826 -110392,O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2sccn12,0,0.117683716,19947 -110395,O=C(NCc1ccco1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.31620687,8086 -110429,Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)no1,0,0.09399282,21582 -110435,C/C(=N\NC(=O)C1CC1)c1ccccc1O,0,0.23402168,11881 -110438,O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12,0,0.5634752,2575 -110459,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2,0,0.48483717,3806 -110462,CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.07737798,22469 -110478,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccn2C)c1,0,0.23495358,11821 -110504,CC(=O)c1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.06646856,22924 -110520,COc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.1451463,17915 -110523,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.20085149,13881 -110526,CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.12663393,19237 -110556,O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.38557267,5894 -110565,CCN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1,1,0.7215904,934 -110608,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.16027728,16770 -110659,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.58771074,2269 -110674,COc1ccc(/C=C/C(=O)NC(CCSC)C(=O)O)cc1,0,0.21433713,13030 -110709,CCN1CCN(C(=S)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)CC1,0,0.1746794,15715 -110710,COc1cc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)ccc1O,1,0.40524212,5383 -110726,CC(=O)Nc1ccc(C(=S)NCCCO)cc1,0,0.15427676,17195 -110745,CC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.23365456,11900 -110752,CCN(CC)CCCC(C)NC(=O)c1cc(=O)c2ccccc2o1,0,0.23297247,11939 -110762,COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,1,0.26142296,10431 -110764,CCOc1ccc(S(=O)(=O)NN2Cc3ccccc3C2=N)cc1,0,0.31065115,8293 -110772,Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1,0,0.09537697,21491 -110791,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1,0,0.3586296,6709 -110794,COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.0890129,21890 -110804,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2-c2ccccc2)c1,0,0.38431063,5942 -110811,O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(F)(F)F,0,0.10204304,21086 -110817,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.1463816,17821 -110828,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(N)s1,1,0.15240388,17342 -110844,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(CC(C)C)NC(N)=O)ccc1C,0,0.14211358,18134 -110863,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1,0,0.19957277,13964 -110867,CCN1CCc2nc(NC(=O)c3cc(F)c(F)cc3Cl)sc2C1,0,0.38618207,5881 -110876,CCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1,0,0.26457846,10265 -110877,O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccccc1OC(F)F,0,0.04549214,23347 -110883,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18282773,15127 -110902,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1,0,0.19168912,14498 -110906,COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1OC,0,0.06510251,22963 -110912,COc1ccc(CNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.16772662,16207 -110915,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.26772928,10137 -110918,Cc1cc(C)c2[nH]c(=O)cc(-c3ccc([N+](=O)[O-])cc3)c2c1,0,0.6442613,1605 -110962,CCC(C)NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.06781778,22875 -110981,Cc1cc(C(=O)NNC(=O)C2CCCC2)c(C)o1,0,0.064295925,22982 -110983,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1ccccc1F,0,0.1562144,17056 -110988,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccc(N(C)C)c2)cc1,0,0.15691257,17008 -111041,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(C)on2)c1,0,0.32476908,7804 -111050,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.19281459,14418 -111064,C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl,0,0.3007398,8694 -111074,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1F,0,0.15580314,17090 -111135,COc1ccccc1-n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.36374184,6544 -111156,COc1ccc(CC(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.06260627,23036 -111171,Cc1cc(C)c(C)c(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1C,0,0.27937326,9583 -111208,NS(=O)(=O)c1cccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.05937247,23117 -111239,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.06900888,22833 -111241,O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1c(F)c(F)c(F)c(F)c1F,0,0.21774837,12821 -111251,CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O,0,0.64196944,1628 -111273,CCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.16282502,16574 -111274,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.1748726,15698 -111294,Cc1ccc(C)c(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)c1,0,0.56894296,2509 -111296,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NNC(=S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1,0,0.54702514,2809 -111314,CC(C)(C)c1cnnn1-c1ccc([N+](=O)[O-])cc1,0,0.2777022,9662 -111316,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)C(C)C)c1,0,0.23669176,11730 -111329,Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.11561218,20103 -111335,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C(=O)N(C)C)c1C,0,0.21749401,12833 -111343,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(C)c1,0,0.22678357,12283 -111378,COc1ccc(N=c2scc(C)n2CCCN2CCCC2=O)cc1,0,0.32371056,7838 -111387,C/C(N)=C(/C#N)C(=O)CSc1ccccc1F,0,0.27491772,9803 -111434,COc1ccccc1CC(=O)NCC(c1ccco1)N1CCCCC1,0,0.23930642,11599 -111455,COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1OC,0,0.13414982,18688 -111485,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1,0,0.108491175,20639 -111495,O=C(C1CCCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1,0,0.15752593,16963 -111509,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.2822437,9432 -111541,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCc4ccccc4C3)c(C)o2)c1,0,0.2567364,10642 -111542,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.0717761,22734 -111543,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC,0,0.12380445,19465 -111562,CS(=O)(=O)Nc1cccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)c1,1,0.23426226,11864 -111576,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.2818282,9450 -111581,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1,0,0.27167678,9965 -111584,CN(CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1ccccc1,0,0.1694834,16082 -111597,CCCN(CCC)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.17048356,16000 -111603,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1,0,0.132917,18769 -111604,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1,0,0.35451704,6823 -111609,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)cc2)cc1,0,0.12393051,19453 -111618,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN(CC(C)C)CC(C)C)c(C)o2)cc1,0,0.15245499,17338 -111635,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(OCC)cc3)C4C2=O)CC1,0,0.15025273,17509 -111640,CCCSc1nnc(N2C(=O)CC(c3ccsc3)C3=C2CCCC3=O)s1,0,0.15132347,17421 -111646,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1,0,0.09068945,21786 -111648,Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(F)cc1,0,0.123890236,19457 -111659,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(c4ccccc4)CC3)sc21,0,0.7772214,550 -111682,O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCN(c2ccccn2)CC1,0,0.48603722,3784 -111683,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1,0,0.19147722,14516 -111690,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccccn2)CC1,0,0.23947193,11591 -111714,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.24329756,11363 -111715,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCCc2ccccc2)cc1,0,0.15395978,17216 -111741,CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.29427487,8933 -111745,COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.7828777,521 -111748,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)CC2)c1,0,0.3040352,8567 -111749,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1F,0,0.27396566,9853 -111756,COc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccccc5Cl)CC4)nc32)cc1,0,0.4031421,5441 -111762,CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OCC,0,0.2372667,11703 -111769,CCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.47313052,4001 -111784,CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O,0,0.32233122,7895 -111791,COc1ccc(Br)cc1C1CC(=O)N2CN(Cc3ccccc3)CSC2=C1C#N,0,0.69397694,1162 -111803,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)cc1,0,0.16250214,16606 -111826,COc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccccc3)[nH]2)cc1OC,1,0.78783864,499 -111833,Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1C,0,0.2548604,10725 -111835,CN1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1,0,0.10161976,21121 -111843,CCOC(=O)C1CCN(C(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1,0,0.44664702,4505 -111868,O=C(O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1,0,0.09710875,21384 -111897,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCc3ccccc32)cc1,0,0.1269176,19217 -111904,Cn1cccc1Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1,0,0.19546154,14239 -111937,O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2,0,0.27012816,10042 -111960,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.15517667,17140 -111969,CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)noc2C)cc1,1,0.4433134,4585 -111977,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(C)cc43)CC2)CC1,0,0.075788446,22540 -112006,COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.31339592,8192 -112014,CCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.12434059,19417 -112027,CN(Cc1ccco1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.14958024,17565 -112033,COc1ccc(C2C(C(=O)N3CC(C)CC(C)C3)c3ccccc3C(=O)N2C)cc1,0,0.17874946,15434 -112054,COc1ccc(C2C(C(=O)NCc3ccccn3)c3ccccc3C(=O)N2C)cc1OC,0,0.22359437,12469 -112074,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3C)c21,0,0.18338391,15093 -112077,CCN(CC)CCCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1,0,0.2373574,11697 -112093,CCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1,0,0.6594164,1446 -112099,Cc1cccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c1,0,0.17965916,15373 -112102,O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.7293011,866 -112175,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC)cc1,0,0.17915565,15409 -112185,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1=O,0,0.17053819,15994 -112205,CC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.42730504,4889 -112280,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,0,0.1225567,19570 -112297,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1,1,0.6704436,1362 -112309,COc1ccc(C(=O)NCCn2cc(SCC(=O)NCc3ccco3)c3ccccc32)cc1,0,0.43895707,4661 -112325,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1OC,0,0.07407341,22631 -112351,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25663164,10649 -112358,COc1cc2c(cc1OC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O,0,0.46785727,4111 -112374,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1,0,0.23891577,11618 -112383,CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1,0,0.42855632,4861 -112398,Cc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1,0,0.24805263,11094 -112405,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCN(C)C)ccc1OC,0,0.22528772,12369 -112416,O=C(O)c1nccnc1C(=O)NCCc1c[nH]c2ccccc12,0,0.09139192,21739 -112505,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12,0,0.22377871,12460 -112512,CC(C)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.14021578,18253 -112525,COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)cc1,0,0.8187585,346 -112532,O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.26015547,10485 -112544,O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1,0,0.29139322,9047 -112545,CCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.090426214,21805 -112550,CCN(Cc1ccccc1)C(=O)Cn1c(=O)oc2ccccc21,0,0.19388129,14345 -112551,CC(C)Oc1cc(S(=O)(=O)N2CCCCC2)ccc1N,0,0.2588793,10543 -112584,CC(=O)COc1ncnc2c(Cl)cc(Cl)cc12,0,0.2744585,9830 -112587,Cn1c(SCC(=O)Nc2cccnc2)nnc1-c1ccccc1F,0,0.09275339,21667 -112609,O=C(Cc1c(F)cccc1Cl)Nc1cccc2ncccc12,0,0.4009499,5501 -112639,Cc1nn(-c2ccccc2)c(C)c1N,0,0.23182449,12008 -112647,COc1ccccc1OCc1csc(N)n1,0,0.1840671,15063 -112661,O=C(CN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1,0,0.14045921,18232 -112664,O=C(/C=C/c1cccc(F)c1)N1CCN(c2ncccn2)CC1,0,0.44199663,4609 -112667,O=C(CSc1ncccn1)NC(=O)NCc1ccco1,0,0.11685539,20005 -112668,COc1ccc(C(C)=O)cc1CN1C(=O)NC(CC(C)C)C1=O,0,0.15073831,17469 -112670,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC,0,0.12552242,19328 -112703,Brc1cccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)c1,0,0.29314497,8975 -112719,CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.2631465,10334 -112738,CCCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12,0,0.3380381,7332 -112829,Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16093935,16724 -112848,CCn1c(CSc2nnc(C)n2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.17832242,15457 -112849,Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1,0,0.4289915,4854 -112865,CCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.08755632,21979 -112867,NC(=O)NNC1=Nc2cccc3cccc1c23,0,0.36847717,6406 -112947,O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cc(F)ccc1F,0,0.6185013,1882 -113015,COc1ccccc1CNC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.07072754,22772 -113023,Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1,0,0.079435214,22373 -113186,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1,0,0.37633875,6178 -113219,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N,0,0.11522925,20122 -113252,COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)N/C(=C/c1ccc(OC)cc1)C2=O,1,0.7172457,974 -113255,NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1,0,0.61335397,1941 -113256,CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)nc2)cc1,0,0.24719378,11148 -113261,CC(=O)Nc1ccccc1OCC(=O)NCC(F)(F)F,0,0.10175728,21107 -113277,Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,0,0.49491242,3629 -113282,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2CCc2ccccc2)c1,0,0.13363664,18717 -113324,CC(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.35853282,6711 -113341,CN(c1ncnc(N)c1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.19013666,14621 -113357,COc1ccc(-c2csc(NC(=O)CSc3n[nH]c(N)n3)n2)cc1,0,0.38817668,5832 -113387,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CCOCC2)cc1,0,0.16613074,16321 -113403,CC(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1,0,0.1452779,17902 -113415,O=C(CSc1cccc[n+]1[O-])NC(=O)c1ccc(OC(F)F)cc1,0,0.17671008,15563 -113434,COc1ccc(-n2c(SCCC#N)nnc2-c2cc(Cl)ccc2OC)cc1Cl,1,0.40888488,5290 -113440,C/C(=N\NC(N)=O)c1ccc(-n2ccnc2)cc1,0,0.17544001,15647 -113450,NC(=O)c1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1,0,0.29395795,8942 -113486,O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15503876,17146 -113514,O/C(=C\Sc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1,0,0.39525175,5634 -113527,NC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1,0,0.09180435,21718 -113563,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccncc1,0,0.14781292,17716 -113573,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1,0,0.18781176,14783 -113576,Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,0,0.36889446,6388 -113582,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1,0,0.16129024,16702 -113589,NC(=O)c1cnn(-c2ccc3ccccc3c2)c1N,0,0.43884167,4663 -113590,CC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.07572375,22549 -113593,COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.54121804,2892 -113603,CC(C)CNC(=O)COc1ncnc2sccc12,0,0.18530007,14973 -113616,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl,0,0.14204867,18140 -113621,O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1,0,0.6115697,1958 -113631,CCCOc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.17198646,15904 -113678,CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.20206128,13819 -113690,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1,0,0.49058983,3709 -113698,CC(=O)NCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.058277477,23142 -113713,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCOCC2)c2cc(Cl)ccc2Cl)cc1,0,0.43952906,4651 -113715,COc1cc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC,1,0.7725848,576 -113730,O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2,0,0.52867544,3085 -113746,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.9312637,32 -113810,CCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC)cc12,0,0.3696209,6369 -113827,COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.34363994,7158 -113838,Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.3365158,7384 -113854,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3cccc(O)c3)ccc2O1,0,0.10069943,21178 -113884,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.10925293,20585 -113888,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.2929338,8984 -113893,NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.06719827,22902 -113905,CSc1ccccc1NC(=O)CSc1nncs1,0,0.11730301,19977 -113908,O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1,0,0.5508801,2751 -113910,O=C1CCCC2=C1C(c1ccccc1)NC(=S)N2,0,0.3401306,7265 -113927,O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.3376568,7348 -113931,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,0,0.17573746,15620 -113942,Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)no1,0,0.21770172,12823 -113948,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(OC)c1,0,0.6136109,1936 -113955,COc1ccc(CCNC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC,0,0.05424303,23229 -113962,COc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.16817126,16183 -113990,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1,0,0.21800871,12809 -114020,COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1,1,0.73820925,811 -114032,O=C(CSc1cccc[n+]1[O-])Nc1cc([N+](=O)[O-])ccc1Cl,0,0.1944224,14307 -114058,Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.09452485,21556 -114059,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11349038,20270 -114089,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc(OC(F)F)cc1,0,0.36418602,6531 -114108,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0,0.34843126,7004 -114126,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0,0.26907325,10078 -114142,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.3276909,7688 -114143,O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.68842155,1212 -114147,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.6054598,2038 -114154,O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.40144303,5485 -114161,O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.40144303,5486 -114163,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.45418093,4347 -114171,C#CCNC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.48654264,3773 -114176,NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.50769234,3427 -114185,O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.41374022,5197 -114190,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.14730096,17762 -114205,NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.7385639,805 -114217,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.47826737,3912 -114227,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.54825956,2794 -114231,C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,1,0.5094581,3398 -114243,CN1CCN(C(=O)C2=C[C@@H](C3CC3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1,0,0.24597017,11222 -114264,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.51703566,3281 -114281,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.21343964,13099 -114288,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.45418093,4348 -114302,CCO[C@H]1OC(C(N)=O)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.24044801,11536 -114305,NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.35203853,6891 -114306,C#CCNC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1,0,0.22152084,12590 -114308,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.67711776,1308 -114317,C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.32830682,7662 -114333,NCCCC[C@H]1CNC(=S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.33630744,7390 -114336,CCCC[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O,0,0.16818616,16180 -114342,CC(C)C[C@@H](CN(C)N=O)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O,0,0.17325842,15819 -114374,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.102815114,21033 -114388,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Br)nc2c1,0,0.4176681,5101 -114403,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.49528474,3625 -114451,COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)cc1,0,0.6154951,1913 -114462,CCCCNc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.49401197,3640 -114472,COP(=O)(OC)C(NC(=O)Nc1ccccc1)c1ccccc1,0,0.29535335,8896 -114481,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.08566262,22077 -114500,COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)s2)c(OC)c1,0,0.4365509,4716 -114504,N=C1c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1,0,0.45311663,4369 -114507,COc1cc(OC)cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1,1,0.64143276,1632 -114518,Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1,0,0.09294607,21649 -114528,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)ccc12,0,0.1402753,18246 -114537,O=C1CC(C(=O)Nc2ccc(Cl)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.37095866,6321 -114548,O=C1COc2ccc(C(=O)COc3ccc([N+](=O)[O-])cc3)cc2N1,0,0.2566808,10647 -114567,O=C(Cc1ccccc1[N+](=O)[O-])Nc1nccs1,0,0.17784068,15483 -114590,Cc1cc(C)c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)c1,0,0.12047621,19712 -114613,CCOC(=O)c1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.44107455,4627 -114618,CCCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12832725,19119 -114635,Nc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1,1,0.5746561,2443 -114643,Nc1cccc2c1C(=O)N(C(=O)c1ccc(F)cc1Cl)C2=O,0,0.54282385,2873 -114655,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C,0,0.10800815,20675 -114666,CCNC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.073550485,22660 -114673,O=[N+]([O-])c1ccc(/C=N/n2cn[nH]c2=S)cc1,0,0.23477304,11831 -114674,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(=O)N(Cc2ccco2)C1,0,0.35516384,6806 -114682,NC(=O)c1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1,0,0.14977856,17549 -114693,Cc1ccc(C(=O)N2C(=O)c3cccc(N)c3C2=O)o1,0,0.37682167,6162 -114700,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccccc21,0,0.44893253,4447 -114706,CC(=O)NCCc1ccc(O)cc1,0,0.17380758,15774 -114725,COC(=O)c1cccc2nc3c(C(C)O)cccc3nc12,0,0.59947705,2121 -114755,O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nn1cnnc1,0,0.09564245,21477 -114762,C=CCNCC(O)COc1ccc(C(C)=O)cc1OC,0,0.22708176,12267 -114765,CS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.31009457,8326 -114766,CC(=O)c1ccc(O)c(CC=C(C)C)c1,0,0.33274,7504 -114787,O=C(Nc1ccccc1)N1CCNCC1,0,0.14489932,17930 -114812,Cc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.3752261,6200 -114827,COc1cc(/C=C/CO)cc(OC)c1OC/C=C(\C)CCC=C(C)C,0,0.3507499,6938 -114836,COc1ccc(Cl)cc1-c1nc(SCC(N)=O)n[nH]1,0,0.16995054,16045 -114862,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.09681088,21403 -114899,CCC1CCCCN1Cc1nc2ccccc2c(=O)n1CC(C)=O,0,0.199711,13954 -114911,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1O,0,0.71446705,997 -114938,O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O,1,0.47755685,3923 -114951,O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2580823,10577 -114970,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.06264212,23033 -114980,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.089940764,21840 -114991,O=C1CN(C(=O)CNCc2cccc(Cl)c2)c2ccccc2N1,0,0.33339056,7488 -114995,O=[N+]([O-])c1ccc(C2NS(=O)(=O)N=C3CCCCCN32)cc1,0,0.21450216,13010 -115001,Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)c1,0,0.37505978,6205 -115003,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(F)cc1,0,0.50590175,3461 -115014,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1,0,0.18564188,14945 -115015,COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1,0,0.7052325,1072 -115038,COC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(C)c(C)sc3nc12,1,0.6131331,1944 -115083,O=C(O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.14856908,17653 -115096,O=Nc1ccc(O)c2ncccc12,0,0.5463006,2823 -115098,O=C1COc2ccc(C(=O)COC(=O)COc3ccccc3[N+](=O)[O-])cc2N1,0,0.18522428,14980 -115107,O=C(O)Cc1sc(NCc2ccco2)nc1-c1ccccc1,0,0.63098884,1743 -115127,CCc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1,0,0.70716834,1057 -115130,Cc1ccc(-c2nn(-c3ccccn3)c(=O)c3ccccc23)cc1C,0,0.46722803,4123 -115134,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.08834527,21932 -115137,N=c1sccn1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.25357655,10783 -115152,CCc1nc2ccccc2c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1C,0,0.40213937,5467 -115163,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(F)cc1F,0,0.24100353,11494 -115170,CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.2524332,10851 -115175,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(F)cc1,0,0.5546818,2690 -115188,COC(=O)c1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1,1,0.7900024,489 -115193,COc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1,0,0.7413251,787 -115199,NNC(=S)NCc1ccco1,0,0.21567559,12938 -115209,COc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCOCC3)cnc12,0,0.28485996,9318 -115215,COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1O,1,0.8216128,323 -115236,Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1,0,0.4019931,5472 -115255,O=c1[nH]c2ccccc2nc1-c1ccccc1,0,0.5312121,3044 -115277,COC(=O)C1CN(c2ccc([N+](=O)[O-])cc2)N=C1C(C)=O,0,0.22825488,12202 -115282,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccncc1,0,0.07753273,22464 -115290,CC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1,0,0.79422504,465 -115293,CCC(=O)c1ccc(O)c(OC)c1,0,0.28717032,9223 -115301,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCOCC1,0,0.13665754,18503 -115306,Nc1nnc(/C=C/c2ccccc2Cl)s1,0,0.6640434,1406 -115313,CCOc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.63627774,1692 -115317,CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccccc1,0,0.2942558,8934 -115369,COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1,1,0.6481551,1558 -115379,COc1ccc(C(=O)c2cnc[nH]2)cc1,0,0.22901729,12163 -115392,CCCCCCC(C)n1[nH]c(=O)cc1N,0,0.05846677,23136 -115399,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3cc(C)ccc3C)cc2c1,0,0.4281265,4867 -115410,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.32926917,7631 -115421,O=C(O)CC(C(=O)Nc1ccc(F)cc1)C1CCCO1,0,0.08064173,22316 -115431,COc1cc(/C=N\Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O,0,0.8479244,212 -115434,CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O,0,0.318185,8019 -115444,C=CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.34349364,7160 -115449,CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1OC,0,0.3558586,6785 -115451,CC(=O)CC(C)(C)NC(C)=S,0,0.18209167,15191 -115458,Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1,0,0.49998838,3556 -115464,CCCCCCCCS(=O)C1CS(=O)(=O)CC1O,0,0.101283036,21142 -115477,Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.24737813,11139 -115494,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)C(=O)O)cc12,0,0.56589997,2552 -115511,O=C(COc1ccccc1)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.35176584,6904 -115517,CCOC(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.2288066,12174 -115529,O=C(NCC1CCCO1)C(=O)N/N=C/c1cc(Cl)ccc1O,0,0.14818005,17680 -115540,COc1ccc(-c2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.4877961,3752 -115545,CCOC(=O)c1cnc2ccccc2c1NCc1ccco1,0,0.48229682,3843 -115547,CC(C)c1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.15494455,17151 -115557,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.35170922,6905 -115562,COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.40751222,5329 -115568,C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21,0,0.35212988,6882 -115570,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.11127907,20434 -115574,Cc1ccc(S(=O)(=O)NNC(=O)c2ccoc2C)cc1,0,0.19813024,14057 -115581,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1ccc(F)cc1,0,0.448023,4472 -115585,C=CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.6973061,1139 -115587,COc1cc(/C=N/NC(=O)c2cccs2)ccc1O,0,0.4853436,3799 -115591,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1O,0,0.39393875,5672 -115602,Cc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,0,0.5886445,2255 -115615,NNc1ccc2nncn2n1,0,0.17679556,15559 -115620,Clc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.8150316,364 -115624,O=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2ccccc2)cc1,0,0.38546786,5897 -115628,COc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.3093466,8360 -115630,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1Cl,0,0.6595098,1445 -115631,CC(CCc1ccccc1)NCC#N,0,0.21275023,13142 -115654,CN1C(=O)N(C)C2(C)CC1(C)N(C)C(=O)N2C,0,0.18970329,14643 -115660,CCn1c(/C=C2\C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O,0,0.8454202,219 -115685,Cc1cccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c1,0,0.76622796,615 -115700,O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.22762768,12230 -115715,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1,0,0.12715016,19202 -115718,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c(O)c1,0,0.35836554,6718 -115727,Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3,0,0.4198548,5053 -115729,COc1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1OC,0,0.5222602,3188 -115749,Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2)cc1,0,0.60596424,2031 -115753,Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1,0,0.49644595,3605 -115755,CC(=O)C1C(c2ccc([N+](=O)[O-])cc2)c2c(noc2C)CC1(C)O,0,0.40455666,5404 -115769,CCCCNC(=O)C(=O)NCc1ccncc1,0,0.1291236,19056 -115793,O=C(c1cc2cccc([N+](=O)[O-])c2oc1=O)N1CCOCC1,0,0.16439861,16458 -115810,Cc1ccc(Cl)cc1NC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.17479073,15706 -115811,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2,0,0.2007445,13885 -115843,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.12604742,19285 -115880,NC(Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.52753735,3103 -115882,CCOCCCn1cnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21,0,0.36769652,6424 -115885,COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1,1,0.94263154,22 -115900,Cc1cc(N/N=C/c2ccccc2F)nc(NCc2ccccc2)n1,0,0.6520828,1512 -115903,COc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.80720013,392 -115921,CN(CCO)CC(O)CN(c1ccccc1)c1ccccc1,0,0.318471,8014 -115923,O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1,0,0.33623934,7395 -115924,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,1,0.8643235,152 -115935,C=CCn1c(O)c(C(CC)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.137625,18433 -115989,COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1OC,0,0.39365757,5679 -115990,O=c1ccc(=O)n(-c2ccccc2)[nH]1,0,0.24779522,11113 -116002,C/C(=N\N)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O,0,0.74368,773 -116010,Brc1cc2c(cc1Br)OCCOCCOCCO2,0,0.38563865,5892 -116011,CCc1ccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1,0,0.306249,8476 -116054,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.66104597,1430 -116060,CCOc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.68321574,1254 -116061,CC(=O)/C(N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)=C(\C)O,0,0.19056642,14580 -116062,CCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCCC1,0,0.123421356,19501 -116070,CCOc1ccc(CSC(=N)N)cc1Cl,1,0.24931511,11019 -116071,O=C(O)C1C2CC3CC(C2)CC1(n1ncc(N2CCC4(CC2)OCCO4)c(Cl)c1=O)C3,0,0.27137232,9977 -116076,CCC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.30079582,8690 -116082,CC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccccc1,0,0.17443061,15734 -116086,Clc1nc2c(ccc3ccccc32)[nH]1,0,0.5682102,2522 -116099,O=C(N/N=C/c1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1,0,0.6154418,1914 -116110,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1,0,0.081881925,22263 -116116,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.08798264,21950 -116130,NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,1,0.7959088,453 -116145,CCCCN(CCCC)CCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.20236146,13796 -116147,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc(F)c2)=NO1,0,0.8065221,398 -116149,Cc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.45545956,4327 -116168,O=C(NCCCCc1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.38682172,5867 -116181,Cc1ccc(CCNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.5155748,3300 -116186,O=C(NCc1ccco1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.5634117,2576 -116237,O=[N+]([O-])c1cccc(NC2=NCC(CBr)S2)c1,0,0.2637447,10307 -116249,CCOC(=O)C(CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC,0,0.2839021,9368 -116250,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.10985459,20553 -116251,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.087016955,22006 -116253,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.19040827,14592 -116266,COc1ccc(N=C(C)c2sc3ccccc3c2O)cc1,0,0.69525814,1155 -116270,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.27896816,9608 -116286,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.17222206,15895 -116290,CC1(C)CC(CCNC(=O)CCl)(c2ccccc2)CCO1,0,0.4633109,4187 -116295,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,0,0.20809926,13453 -116311,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.15279736,17310 -116314,COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OC)cc1,0,0.32349515,7843 -116315,COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1,0,0.38127637,6032 -116329,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1,0,0.4737863,3992 -116355,CCCCCCC(=O)c1c([O-])n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.25279576,10822 -116374,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCc1cccnc1,0,0.36565524,6476 -116386,CC(C)OCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21,1,0.959706,6 -116388,CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.32049462,7950 -116398,CNC(=O)CCc1ccc(OC)cc1,0,0.15338759,17252 -116406,COc1ccccc1OCC(=O)O/N=C(\N)c1ccccn1,0,0.1629756,16565 -116414,CCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.45862654,4267 -116432,NC(=O)c1c(/N=C/c2cccnc2)sc2c1CCCC2,0,0.51704735,3280 -116435,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NN)cc1OC,0,0.12174788,19629 -116445,CC1(C)C2CCC(C2)C1(C)NC(=O)C[N+](C)(C)C,0,0.14584325,17867 -116446,O=c1[nH]c2cccnc2n1-c1ccc([N+](=O)[O-])cc1,0,0.30825055,8396 -116448,Cc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,0,0.65538985,1489 -116460,CC1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1,0,0.59652483,2161 -116500,C=CCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O,0,0.14697915,17786 -116504,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.08631347,22042 -116510,CN(C)CCNC(=O)C(c1ccccc1)c1ccccc1,0,0.2494356,11011 -116511,N#Cc1c2n(c3c(N)ncnc13)CCCCC2,0,0.4925187,3666 -116512,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccccc1,0,0.23965375,11577 -116522,CC(Cc1ccccc1)NC(=S)CN1CCCC1=S,0,0.18495473,15001 -116526,CC(C)=C1SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O,0,0.46213815,4204 -116534,c1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1,0,0.5258316,3131 -116549,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCCC(C)C,0,0.3562835,6772 -116578,c1ccc(Cn2ncc3c(Nc4ccccc4)ncnc32)cc1,0,0.44579935,4534 -116613,C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC=C,0,0.44843873,4459 -116615,CC(=O)n1cc(N(C(=O)CCl)c2ccc(C)cc2)c2ccccc21,1,0.8066538,397 -116631,COc1ccc(C2(CCN=Cc3ccc(N(C)C)cc3)CCOC(C)(C)C2)cc1,0,0.37848997,6114 -116658,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.07754873,22461 -116669,CNC(=S)N/N=C/c1ccco1,0,0.1671159,16259 -116675,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22515832,12378 -116676,Cc1cc(=O)[nH]c(N/N=C/C(C)c2ccccc2)n1,0,0.35221922,6880 -116704,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(Br)cc1,0,0.41389942,5192 -116710,CC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,1,0.67147917,1349 -116712,CN(C)c1ccc(/C=C2C(=N\O)/C3CCN/2CC3)cc1,0,0.4863096,3779 -116728,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2,0,0.36473522,6511 -116730,CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1,0,0.37787572,6131 -116733,CCCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.38758662,5848 -116740,COc1ccc(OC)c(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.12679318,19223 -116786,CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1,1,0.6921437,1175 -116792,CC(C)Oc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1,0,0.24073681,11516 -116800,OC1CCN(Cc2cccc3ccccc23)CC1,0,0.21873395,12766 -116803,CCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1,0,0.6883419,1213 -116810,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1,0,0.37851974,6113 -116817,Cc1ccc([N+](=O)[O-])c(OCC(O)CNC(C)(C)C)c1,0,0.2834922,9386 -116818,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccco1,0,0.43562293,4728 -116837,CCOc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2,0,0.37364185,6251 -116841,Cc1[nH]c2ccc(Br)cc2c(=S)c1C/C=C/Cl,0,0.6959054,1149 -116846,CCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(O)c(OC)c1,0,0.34166843,7217 -116861,Cc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C)c1,0,0.11073444,20488 -116872,O=[N+]([O-])c1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.45255226,4383 -116881,COc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1,0,0.11934735,19797 -116890,O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccco1,0,0.12765461,19166 -116902,Cn1c(SCC#N)nc2ccccc2c1=O,0,0.31567362,8107 -116915,CCCCCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.21963573,12714 -116924,CCOC(=O)/C(C#N)=C/N1CCOCC1,0,0.14421335,17979 -116926,CC(C)Oc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.25057662,10952 -116941,CCOC(=O)/C=C(C)\C=C\c1c[nH]c2ccccc12,0,0.5347369,2995 -116958,CC1=C(C)C(OCCBr)N(c2cc(O)c(Cl)cc2F)C1=O,0,0.4454681,4541 -116965,CC(=O)N(c1cccc(Br)c1)c1nc(C)cc(C)c1C#N,0,0.5615539,2601 -116975,COc1ccc(C)cc1NC(=O)c1nn(C)cc1Br,0,0.330608,7585 -117004,C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1,0,0.22380555,12458 -117009,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.19533132,14248 -117010,O=C(Cc1ccccc1)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.1790589,15416 -117024,C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1,0,0.11227142,20353 -117030,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1,0,0.2873421,9216 -117036,O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(N2CCOCC2)cc1,0,0.11078364,20483 -117051,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.10273144,21038 -117062,CCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.12273066,19547 -117068,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2CC1C,0,0.25189137,10878 -117073,CCCCC(=O)N/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.25426313,10750 -117083,CN(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCN(C)C,0,0.091878474,21713 -117135,CCN(CC)CCCOC(=O)C(c1ccccc1)c1ccccc1,0,0.35671356,6763 -117141,CCCCCn1c2c(c(=N)c3ccccc31)CCC2,0,0.5492628,2782 -117146,COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC,0,0.44413492,4570 -117188,Cc1c(NC(=S)NNC(=O)CCC(=O)O)c(=O)n(-c2ccccc2)n1C,0,0.06788529,22870 -117196,CCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.37765962,6138 -117202,CCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1,0,0.12149095,19647 -117215,COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1,0,0.24921171,11036 -117222,CCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.15915434,16843 -117231,NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.10090479,21164 -117248,CN(C)C(=O)C#Cc1ccccc1,0,0.37197545,6297 -117279,CC(C)N(C)CCOC(=O)C1COc2ccccc2O1,0,0.1875898,14799 -117289,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.078921534,22405 -117293,CCCCCCCCn1ccc(=N)cc1,0,0.79548824,455 -117303,CCCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.16209514,16636 -117307,O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(O)cc1,0,0.76507,625 -117317,Cn1c(=O)[nH]c2ncccc21,0,0.13929273,18312 -117321,C/C(=N/NC(=O)CNC(=O)CCc1ccccc1)c1ccc(Cl)cc1,0,0.12939374,19028 -117324,COc1ccc(C(=O)NCC(=O)N/N=C(\C)c2ccco2)cc1OC,0,0.067703605,22881 -117325,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.4327769,4784 -117327,CCCCc1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.45188755,4392 -117335,CCCCNc1ccc(C(=O)O)cc1,0,0.11081081,20478 -117342,O=C1C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3O)C2C(=O)N1c1ccccc1,0,0.35738614,6739 -117360,O=C(O)c1ccccc1C(=O)NCCc1c(C(=O)O)[nH]c2ccc(F)cc12,0,0.17177992,15920 -117391,CCOc1ccc(Oc2ccc(NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc2)cc1,0,0.10374162,20974 -117394,CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CCN(C)C2,0,0.7556513,702 -117397,CC(=O)Nc1ccccc1P(=O)(c1ccccc1)c1ccccc1OC(C)=O,0,0.32788232,7677 -117408,CCOCCn1c(-c2ccccc2)nc2ccccc21,0,0.41683647,5118 -117420,CN(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCN(C)C,0,0.12939772,19027 -117430,CC(C)NC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.31242713,8227 -117435,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.3349986,7438 -117441,O=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)c1cccc(C(F)(F)F)c1,0,0.2579488,10587 -117442,COC(=O)Cn1c(O)c(N=NC(=O)OC)c2ccccc21,0,0.14829937,17669 -117448,Cc1cc(-c2cc(-c3ccccc3)on2)nc(NCC2CC2)n1,1,0.52851945,3090 -117461,CCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCC,0,0.12274516,19544 -117463,CC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C,0,0.12293579,19529 -117484,CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.07064038,22776 -117491,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/N1CCOCC1,0,0.17511174,15676 -117500,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.36169723,6615 -117505,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)COc1ccccc1,0,0.114117384,20222 -117522,CN(C)CC#CCC(O)(c1ccccc1)c1ccccc1,0,0.3092812,8362 -117525,O=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1,0,0.3374293,7361 -117526,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1F,0,0.39926863,5539 -117529,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.03572095,23407 -117543,O=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.7794241,538 -117549,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12,0,0.24395338,11328 -117563,COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,0,0.36098206,6629 -117572,O=C(Cn1c(NCCO)nc2ccccc21)NCC(F)(F)F,0,0.17039283,16006 -117586,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.09489211,21529 -117593,COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1OC,0,0.4692792,4079 -117596,O=C(O)C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1,0,0.6334891,1723 -117606,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1Cl,0,0.1470048,17781 -117615,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccco1,0,0.3434703,7162 -117641,COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OC,0,0.57079667,2491 -117680,Cc1cccc(NC(=O)Cn2c(O)c(N=NC(N)=S)c3ccccc32)c1,0,0.34083697,7239 -117691,COc1cc(C(=O)O/N=C(\N)c2ccccn2)cc(OC)c1OC,0,0.30968538,8344 -117723,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.17484075,15703 -117760,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-],0,0.085210204,22103 -117769,Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O,0,0.6796662,1283 -117773,CC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1,0,0.8461429,214 -117775,COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1,0,0.8426679,233 -117786,O=C1CCC/C1=C\Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.74376845,771 -117789,CC(=O)N(C)N(C)c1cc(C)nc(N)n1,0,0.16408649,16479 -117805,CN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2,0,0.14409295,17990 -117813,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccc(F)cc2)n1,0,0.33138466,7556 -117831,O=C(Cn1cncn1)N/N=C/c1cccc(Cl)c1,0,0.13998832,18263 -117859,CCOC(=O)c1sc(N)c(C(=O)OCC)c1C,0,0.22729428,12246 -117869,CC1(C)C(=O)OC(/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O,0,0.6736526,1328 -117920,Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)o1,0,0.44863895,4457 -117921,O=C(N/N=C/c1cccnc1)c1cccs1,0,0.29046485,9085 -117974,CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,0,0.58496004,2309 -118021,CN1CCCC(OC(=O)c2cccc(Cl)c2)C1,0,0.22647381,12301 -118040,O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.3867286,5870 -118042,COCCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C,0,0.76730335,608 -118066,Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.29399496,8940 -118089,Nc1nc(C2CCOCC2)cs1,0,0.19629982,14180 -118094,O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NC1CC1,0,0.33453655,7451 -118106,COCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.9500813,14 -118114,Cc1oc(C)c(C(=O)O)c1C(=O)O,0,0.17503147,15682 -118119,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)n[nH]1,0,0.48928076,3725 -118169,CC(=O)Nc1nc(NC(=O)C(Cl)(Cl)Cl)n(-c2ccccc2)n1,0,0.24457125,11298 -118171,CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccnc1,0,0.5693983,2505 -118200,COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O,0,0.8100303,382 -118208,CC1=CSC2=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12,0,0.21253477,13161 -118210,Cc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.31031206,8314 -118211,COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1,0,0.7453581,763 -118239,COc1cc(C(=O)OCCCN(C)C)cc(OC)c1OC,0,0.24432436,11309 -118261,Cn1c(=O)[nH]c2c(Cl)nccc21,0,0.19337313,14383 -118264,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1,0,0.24816842,11085 -118266,O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccccc12,0,0.44835323,4460 -118267,CC1(C)Cc2nc(Cl)c(C(N)=O)cc2CO1,0,0.27060702,10021 -118283,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(C)cc3)c2c1,0,0.3417739,7212 -118285,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1,0,0.11314518,20289 -118300,CSc1nc2sc3c(c2c(=O)n1CC(C)C)CC(C)(C)OC3,0,0.49867162,3574 -118301,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cccs1,0,0.35587907,6784 -118309,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCCCC3)nc12,0,0.5777877,2395 -118312,Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,0,0.40008983,5525 -118320,CCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.17700654,15549 -118338,C=CCN=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C,0,0.776666,555 -118361,O=C(c1ccccc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.14025854,18248 -118397,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.14142682,18178 -118399,Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1,1,0.77977794,536 -118405,COC(=O)Cc1ccc(NC(=S)NCCO)cc1,0,0.17474176,15707 -118422,CC(=O)N/C(N)=N/c1nc2cc(C)ccc2o1,0,0.3078336,8411 -118432,CCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1,0,0.34270772,7181 -118433,CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2,1,0.51530564,3304 -118438,COC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O,0,0.618979,1881 -118461,COc1ccc(C(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.124018624,19442 -118468,OCCCNc1ncnc2c1[nH]c1ccccc12,0,0.36183077,6610 -118495,COc1ccc(-n2c(O)c(C(C)=Nc3ccc4c(c3)CCC4)c(=O)[nH]c2=O)cc1,0,0.3363832,7387 -118496,CCC(=NCCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.19963758,13957 -118507,CN(C)C(=O)CCCCCCCCC(=O)N(C)C,0,0.14316387,18052 -118545,COC(=O)Nc1nnc(COc2ccccc2)s1,0,0.21667466,12875 -118546,CCCn1nc(NC(=O)C2CCCO2)c2cc3ccc(C)cc3nc21,0,0.6477602,1565 -118575,CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.19705519,14115 -118578,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.22189826,12563 -118603,CCCC1=C(C(=O)OCC)C(c2ccco2)n2ncnc2N1,0,0.19445413,14304 -118614,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1Cl,0,0.38446957,5938 -118615,CN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO,0,0.42353487,4970 -118653,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccc(Br)c1)c(C)n2C,0,0.81899965,344 -118661,CCCCCCN1C=CC=C/C1=C\C=C(C#N)C#N,0,0.59804094,2141 -118686,CCOP(=O)(OCC)C(O)c1ccccc1,0,0.2272695,12250 -118720,S=c1[nH]nc(-c2ccn[nH]2)n1-c1ccccc1Cl,0,0.3021388,8627 -118732,CCN(CC)CCCN=Cc1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12,0,0.55183876,2735 -118736,CC(=NCCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.24496594,11271 -118738,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.15772462,16949 -118740,CCC[N+](C)(C)C(C)C(OC(C)=O)c1ccccc1,0,0.15463711,17170 -118748,Cc1ccc(OC(C)C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1C,0,0.18699825,14849 -118750,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1,0,0.21384563,13067 -118769,COc1ccc(C/C(C)=N\NC(=O)c2c[nH]c3ccccc23)cc1OC,0,0.4172877,5110 -118776,CC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1,0,0.2815864,9464 -118790,CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,0,0.58142966,2347 -118799,COC(=O)c1ccc(C2NC(=O)c3c(sc(C)c3C)N2)cc1,0,0.5422687,2881 -118803,COC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.2961731,8870 -118824,CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,0,0.47039723,4054 -118841,CC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2,0,0.16645981,16296 -118842,Cc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)c(C)c1,0,0.6892464,1202 -118845,COc1cccc(N=Cc2nc(-c3ccccc3)oc2OC(C)=O)c1,0,0.6208005,1870 -118858,O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccc([N+](=O)[O-])o1)Nc1ccccc1N2,0,0.7812626,527 -118865,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.111591674,20412 -118871,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],0,0.07067212,22775 -118884,CCNC1CCS(=O)(=O)C1,0,0.11562007,20100 -118916,Nn1c(SCc2cccc(F)c2)nnc1-c1ccncc1,0,0.1674527,16230 -118922,CCOc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1,0,0.4227702,4993 -118923,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc(OC)c1OC,0,0.60680705,2015 -118929,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)s1,0,0.1566979,17021 -118931,C=CCn1c(O)c(C(CC)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.32849073,7653 -118940,CC(=NCCc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.21234106,13177 -118983,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1,0,0.38880828,5813 -118988,O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1[N+](=O)[O-],0,0.5996826,2115 -118990,CCN1C(=O)CC(NCc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.15271053,17318 -119010,CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1,0,0.7325069,845 -119059,COc1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.65124786,1523 -119062,OCC(O)CN1CCCC1,0,0.20513159,13642 -119092,Cn1c(SCc2ccc(F)cc2)nnc1-c1cnccn1,0,0.17733802,15521 -119100,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.25435016,10747 -119117,Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)c(C)c1,0,0.37558603,6196 -119118,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1,0,0.5915554,2218 -119131,Cc1ccc2nc3c(c(Nc4ccccc4)c2c1)CCC3,0,0.7806695,532 -119132,CC(=NCC1CCCO1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.11518325,20130 -119141,COC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.0898593,21842 -119155,CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(O)c(OC)c1,0,0.61313087,1945 -119158,C=CCC1(Nc2ccccc2)CC(C)N(C)CC1C,0,0.25530034,10708 -119161,Cn1c(SCc2cccc(F)c2)nnc1-c1cnccn1,0,0.15310898,17281 -119168,Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=O)C2C)cc1,0,0.30775386,8416 -119173,Cc1nn2c(=O)c3c4c(sc3nc2n1-c1ccccc1)COC(C)(C)C4,0,0.3430428,7172 -119177,CC1(C)CC(CCN)(Cc2ccccc2Cl)CCO1,0,0.20771293,13479 -119183,Cc1ccc(-c2c[n+](CC(=O)Nc3c(C)cccc3C)c3n2CCC3)cc1,0,0.3730222,6268 -119206,COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(Cl)cc1)CC2,0,0.49746665,3588 -119213,CCc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1,0,0.48409626,3820 -119222,Nn1c(SCc2ccc(F)cc2)nnc1-c1ccncc1,0,0.20837435,13429 -119248,CCC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)C(C)c1cccs1,0,0.17251717,15875 -119262,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1ccccc1,0,0.410816,5260 -119263,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.3098804,8336 -119272,CC(C)c1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1,1,0.22021484,12676 -119281,C=CCOc1ccc(/C=C2\SC(=Nc3cccnc3)NC2=O)cc1,0,0.85975194,171 -119285,C=CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.2760697,9751 -119286,Cc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c(C)n1Cc1ccccc1,1,0.79595804,452 -119293,CCCCCCCn1c(NC(=O)CC)nc2ccccc21,1,0.5135199,3334 -119310,COC(=O)C(N)Cc1ccc(OC)c([N+](=O)[O-])c1,0,0.2178865,12814 -119329,COC(=O)CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21,0,0.28684068,9239 -119334,CC(CN1CCOCC1)OC(=O)c1ccccc1,0,0.19292125,14415 -119357,Cc1cc(N2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5188082,3247 -119412,S=C1NCN(C2CCCCC2)CN1c1ccccc1,0,0.24802658,11097 -119426,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.55255616,2722 -119431,COc1cc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.49236912,3667 -119437,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2F)o1,0,0.13648887,18519 -119459,CC(C)Cc1nc(N2CCNCC2)c(C#N)c2c1CCC2,0,0.29099756,9059 -119507,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCSCC1,0,0.22503687,12385 -119513,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.30624104,8478 -119529,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S,0,0.15597662,17075 -119533,Cc1ccc(-c2nn(CC(=O)NN3CCOCC3)c(=O)c3ccccc23)cc1,0,0.18107353,15275 -119557,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0,0.25391045,10771 -119566,Cc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1,0,0.6547529,1494 -119568,COc1ccc(C(CCNC(C)c2ccccc2)C(C)C)cc1,0,0.41429275,5183 -119591,CC(=NCc1ccco1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.20934963,13365 -119626,COC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1,0,0.2932916,8970 -119632,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)c(OC)c1,0,0.4012216,5492 -119688,O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,0,0.28488988,9315 -119689,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1O,0,0.36535406,6487 -119705,Fc1cccc(/C=C2\CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1,0,0.66778576,1385 -119717,CCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,0,0.12646146,19255 -119719,Cc1cc(NC(=O)C(Cl)(Cl)Cl)no1,0,0.32865337,7647 -119734,Cc1cc(C)n(C2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)n1,0,0.16087815,16731 -119736,C=CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1,0,0.83117276,279 -119743,Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1,0,0.5049427,3473 -119759,COc1ccc(CCn2c(-c3ccc(OC)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.43977755,4647 -119763,COC(=O)[C@H](CC(C)C)NC(=O)N1CCC(C)CC1,0,0.07980964,22353 -119768,COC(=O)[C@H](CCSC)NC(=O)Nc1cccc(Br)c1,0,0.15145187,17414 -119795,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,0,0.25268722,10830 -119818,S=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12,0,0.4471489,4493 -119830,Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1,0,0.27053583,10024 -119884,CCSc1cc(Cl)nc(N)n1,0,0.23631522,11751 -119886,CC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.27591145,9759 -119889,CCOC(=O)Nc1ccc([As](=O)(O)O)c(O)c1,0,0.24629611,11200 -119895,Cn1c(=O)c2[nH]c(N3CCCCC3)nc2n(C)c1=O,0,0.24873035,11057 -119900,O=c1cc(-c2ccc(Cl)cc2)[nH]c2ccccc12,1,0.73757577,817 -119905,CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.4651971,4154 -119906,CCSc1ncc(CO)c(N)n1,0,0.1998045,13945 -119911,CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1,0,0.44620147,4527 -119919,CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.2414327,11477 -119928,O=c1ccnc(Nc2ccc(Cl)cc2)[nH]1,0,0.297062,8837 -119937,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2ccc(N)cc2)[C@@H]1OC,0,0.63099825,1742 -119943,CCOC(=O)C(=O)Cc1nc2ccccc2s1,0,0.28042686,9526 -119958,CC12CCC(C1)C(C)(C)C2OC(=O)c1ccccc1C(=O)O,0,0.15828699,16904 -119972,CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1,0,0.95456606,11 -119973,Cc1nc(N)nc(Nc2ccc(C#N)cc2)c1Br,0,0.4621129,4206 -119977,Nc1cc(Nc2ccc(Br)cc2)nc(N)n1,0,0.51979244,3228 -119993,CNS(=O)(=O)c1ccc2ccccc2c1,0,0.28470066,9327 -120001,COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1,0,0.29567114,8884 -120004,O=[As](O)(O)c1cccnc1,0,0.21984762,12697 -120019,CC1=C2C3OC(=O)C(C)C3CC[C@@]2(C)C=CC1=O,0,0.5483921,2792 -120026,O=C(O)c1cc2ccccc2cc1Nc1ccccc1,0,0.4190523,5069 -120031,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OC)cc1,0,0.60383123,2064 -120054,COc1cc(C(=O)C(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,0,0.5826884,2338 -120071,Cn1c(=O)c2[nH]c(COc3ccc(C(C)(C)C)cc3)nc2n(C)c1=O,0,0.37859988,6110 -120072,CC(C)NC(=O)Nc1cccc(Cl)c1,0,0.2667851,10176 -120077,NS(=O)(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1,0,0.3395478,7283 -120078,O=C(O)c1ccccc1[As](=O)(O)O,1,0.10429025,20944 -120084,O=[As](O)(c1cccc(O)c1)c1cccc(O)c1,0,0.47360986,3995 -120089,CCC(C)NC(=S)Nc1ccccc1,0,0.11177888,20393 -120108,CCCOc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1,0,0.7175406,972 -120120,Cc1cc(C)c(N)c(C(=O)O)c1,0,0.12996559,18980 -120129,Cc1cccc(C)c1NC(=O)NCc1ccco1,0,0.19975598,13950 -120183,Cc1cc2nc(CS)[nH]c2cc1C,0,0.3660506,6468 -120202,CCOP(=O)(Nc1ccc(C)cn1)OCC,0,0.24387008,11331 -120203,C=CCOc1ccc(S(C)(=O)=O)cc1,0,0.18678851,14865 -120217,Nc1cccc(/C=C/c2ccncc2)c1,0,0.5719963,2479 -120224,O=C1COc2cccnc2N1,0,0.20135649,13857 -120227,O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.28636476,9255 -120242,CC(C)(C)NC(=O)NCC1CCCC1NC(=O)NC(C)(C)C,0,0.099359944,21254 -120259,Cc1cc(OCCCCOc2ccc(C#N)cc2)ccc1[N+](=O)[O-],0,0.39021906,5774 -120269,O=C1C(Br)=Cc2cccc3cccc1c23,0,0.72456336,910 -120282,C=CCNC(=S)NCC,0,0.21097003,13263 -120287,NC(=S)Nc1cccc(Cl)c1,0,0.24671024,11175 -120323,Cc1ccccc1NC(=S)Nc1ccccn1,0,0.20558359,13620 -120343,CC(=O)CC(=O)Nc1ccc2ccccc2c1,0,0.16634253,16305 -120360,COc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.37660643,6167 -120374,Cc1nc2c(O)cccc2cc1CO,0,0.56995827,2501 -120440,CSc1nc(O)c(Nc2cccc(Cl)c2)c(=O)[nH]1,0,0.4950542,3626 -120443,CCCCCCC(C)OC(=O)Nc1cccc2ccccc12,0,0.6522934,1511 -120452,S=c1[nH]c2ccc(Cl)cc2s1,0,0.36911753,6381 -120455,Nc1nnc(-c2cccnc2)s1,0,0.16198565,16644 -120457,O=C(O)c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16678013,16278 -120476,Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1,0,0.6172688,1898 -120482,CCCCCCC(C)OC(=O)c1ccccc1C(=O)O,0,0.31572905,8103 -120489,O=C(NCC1CC1)NC(=O)c1c(F)cccc1Cl,0,0.17251985,15874 -120491,N/C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=N\O,0,0.20902416,13386 -120515,CCC(CC)c1ncc[nH]1,0,0.13222447,18823 -120527,C=CCNC(=S)NCC=C,0,0.37276846,6276 -120532,CCCCCn1cnc2c(=S)nc(N)[nH]c21,0,0.17608121,15600 -120541,c1ccc2[nH]c(-c3ccncc3)nc2c1,0,0.30338156,8587 -120544,COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1,0,0.6350226,1703 -120572,N#C/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.73102206,851 -120598,Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2,0,0.78219736,523 -120600,CCOC(=O)/C(C#N)=C/Nc1cc(C(=O)OCC)cc2c(OC)c(OC)ccc12,1,0.4654564,4150 -120608,CCCCCC(=O)N1CCCCC1,0,0.14778101,17719 -120663,O=C(c1ccc(Cl)nc1)c1cccs1,0,0.3408995,7237 -120691,CNC(=S)N(C)CCc1cc2c(c(OC)c1/C=C1/C(=O)NC(=O)N(C)C1=O)OCO2,0,0.25252083,10842 -120697,COc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.6402116,1649 -120704,COc1cccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)c1,0,0.59722817,2153 -120707,CCCCNC(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1,0,0.20780526,13474 -120716,O=C(NCCCn1ccnc1)c1ccc(Cl)cc1,0,0.18488361,15007 -120761,O=C(c1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-],0,0.51088226,3370 -120766,Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)C(C)C)cc1,0,0.35619298,6775 -120770,CNC(=O)N(O)C1N(/N=C/c2cccs2)C(=S)SC1(C)C,0,0.23299628,11938 -120778,Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-],0,0.31777653,8034 -120786,CC(C)c1ccc(/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,1,0.60634923,2024 -120791,CCN(CC)CCOC(=O)/C=C/c1ccccc1,0,0.2388836,11621 -120808,CCCCCC(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.13416632,18686 -120812,CN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1,0,0.43792465,4684 -120813,Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1,0,0.64405555,1610 -120816,S=C1NCN(Cc2ccco2)CN1,0,0.16885456,16126 -120821,Fc1ccc(Nc2nnns2)cc1,0,0.17847218,15451 -120828,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,0,0.17716786,15535 -120830,Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1,0,0.7132737,1009 -120838,CCC(C)NC(=O)N1c2ccccc2Sc2ccccc21,0,0.31362185,8181 -120842,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(F)cc1,0,0.10166677,21117 -120866,CCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.1751685,15670 -120867,CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21,0,0.37629077,6181 -120870,CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(Cl)cc1Cl)C(N)=O,0,0.23104545,12056 -120876,O=C1CCNc2c(Cl)cc(Cl)cc21,0,0.41737783,5107 -120877,O=C1CCNc2c(Cl)cccc21,0,0.24013874,11555 -120903,CCCCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.13549536,18585 -120914,CCCCOC(=O)N1CCOCCOCCOCC1,0,0.0855319,22081 -120942,Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2)n1,0,0.16485031,16419 -120943,CN(CCO)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.17049369,15997 -120971,CCNC(=S)NNC(=O)CSc1nc2ccccc2n1C,0,0.20792899,13468 -120981,CC1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1,0,0.49917915,3569 -120996,CNC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.25668466,10646 -121015,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1Cl,0,0.2167143,12871 -121028,O=c1ccn(CCCBr)c(=O)[nH]1,0,0.14747562,17748 -121034,Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1,0,0.3927927,5705 -121036,CC(Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.26123378,10440 -121043,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.43022466,4826 -121046,O=C1/C(=C/c2ccsc2)N2CCC1CC2,0,0.3314293,7553 -121049,Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCC3,0,0.49694726,3598 -121058,Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1NC(=S)NC(=O)c1ccccc1,0,0.46274868,4193 -121061,CCCCC(=O)N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.2647471,10257 -121072,OCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.8486923,208 -121116,Cc1cc(=O)[nH]c(N)n1,0,0.1803065,15327 -121118,O=[N+]([O-])c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.31668803,8067 -121137,CC(C)(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,0,0.37224394,6291 -121145,OCc1ncccc1O,0,0.1877314,14789 -121148,NC(=O)NC1NC(=O)NC1=O,0,0.10399417,20960 -121149,O=C(O)c1ccc2cccnc2c1O,0,0.21133511,13244 -121151,NC(N)=Nc1ccc(N=C(N)N)cc1,0,0.17133315,15946 -121169,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1[N+](=O)[O-],0,0.20256583,13784 -121190,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.20094016,13878 -121207,C=CCn1c(O)c(/C(C)=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.110948086,20464 -121211,CC/C(=N\N1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.12841848,19113 -121223,CC(C)=C(NC(=O)c1ccccc1Br)C(=O)NCCc1nc2ccccc2[nH]1,0,0.25226387,10855 -121230,CCCCOc1ccc(/C=N/NC(=O)C2CCCNC2=O)cc1,0,0.2164554,12889 -121247,Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1,0,0.44071454,4632 -121252,CCOCCCn1cnc2c3cc(F)ccc3n(C)c2c1=O,0,0.30856907,8390 -121253,Cn1c2ccc(F)cc2c2ncn(CC3CCCO3)c(=O)c21,0,0.308013,8405 -121287,C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccccc1,0,0.6175952,1891 -121289,Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1,0,0.45373574,4355 -121299,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1cccc2nccnc12,0,0.14387392,18010 -121300,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2ncccc2c1,0,0.174988,15686 -121301,CC1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](C)NC(=O)OC(C)(C)C,0,0.28841394,9180 -121302,Cc1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1,0,0.6354439,1700 -121314,Fc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1,0,0.4326894,4788 -121318,S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1,0,0.23606353,11767 -121322,CC(=O)NNC(=O)c1sc(=S)n(C)c1C,0,0.19856556,14030 -121336,O=C(N/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O)c1ccccc1,0,0.3152463,8122 -121352,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.62899387,1769 -121355,Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)cc1,0,0.3253248,7787 -121404,Cc1cc(C)cc(OCc2ccc(C(=O)NN)o2)c1,0,0.41461194,5174 -121405,Oc1ccc2ccc3[nH]cnc3c2c1,0,0.44309682,4588 -121426,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1OC,0,0.56170136,2598 -121451,CSc1ccc(Cl)c(C(=O)Nc2nccs2)c1,0,0.14650646,17813 -121452,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.74765724,753 -121454,O=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1,0,0.3480967,7012 -121461,CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)F)cc3)cc(=O)c2c1,0,0.4549273,4336 -121462,COc1cc(S(N)(=O)=O)c(OC)cc1N,0,0.21253361,13162 -121475,Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)cc1,0,0.52283925,3179 -121478,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1C,0,0.2820934,9440 -121483,C/C(O)=C(\C#N)P(=O)(c1ccccc1)c1ccccc1,0,0.48552862,3793 -121515,CN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Cl)cc2)C1=S,0,0.13952339,18304 -121528,O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.17254448,15873 -121534,COc1ccc(CCNC(=O)CSCC(=O)Nc2ccccc2)cc1OC,0,0.07733257,22473 -121543,COc1cccc(/C=N/NC(=O)CSc2cccc3cccnc23)c1,0,0.5715977,2489 -121547,Cn1cccc1/C=N/NC(=O)C(O)c1ccccc1,0,0.26748186,10150 -121548,CCOC(=O)C1=NNC2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.21085107,13270 -121550,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)cc1,0,0.4684243,4098 -121563,COP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1,0,0.46330327,4188 -121567,COC(=O)C(=O)/C=C(\O)c1c(C)cc(C)cc1C,0,0.4314416,4803 -121573,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1F,0,0.19461185,14293 -121611,N/C(=N\OC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccnc1,1,0.26816675,10117 -121630,CCN(CC)C(=O)Cn1c(=O)oc2ccccc21,0,0.12004326,19739 -121638,Cc1occc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.23648097,11740 -121678,O=C1CCCC2=C1C(c1ccc(Cl)cc1)C([N+](=O)[O-])O2,0,0.33241966,7519 -121711,Cc1cc(C)cc(OCc2nnc(N)s2)c1,0,0.28057796,9519 -121728,Clc1cc2nc[nH]c2cc1Cl,0,0.31062108,8296 -121746,NNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,0,0.6375071,1673 -121749,NNC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.21430826,13031 -121758,Cc1ccccc1/C=N/n1c(-c2ccccn2)n[nH]c1=S,0,0.356573,6766 -121764,CCOc1ccccc1-n1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.12988764,18988 -121771,COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C=NN2[C@H]3C(=O)C(C)(C)C)cc1,0,0.18272777,15136 -121776,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br,0,0.40098783,5498 -121802,C=CCOc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.68909764,1205 -121803,Cc1c(C)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],0,0.53490573,2993 -121810,OCCN(CCO)CC(O)COc1ccc(Br)cc1,0,0.27413338,9844 -121856,COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3)C2C1=O,0,0.50694585,3446 -121860,FC(F)(F)c1ccc(Cl)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1,0,0.532556,3022 -121867,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccco1,0,0.578884,2376 -121869,COc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1,0,0.7543299,709 -121885,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1,0,0.6861583,1232 -121903,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.34677926,7050 -121917,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccco1,0,0.2501123,10976 -121919,Cc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1,0,0.6820168,1262 -121942,COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1,0,0.57923454,2371 -121944,CC1(C)C([N+](=O)[O-])C(c2ccc(F)cc2)NC(c2ccc(F)cc2)C1[N+](=O)[O-],0,0.4327716,4785 -121951,NS(=O)(=O)c1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1,0,0.34000835,7266 -121976,COC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.18549973,14954 -121985,O=c1[nH]cnc2c1ncn2Cc1ccc([N+](=O)[O-])cc1,0,0.24062486,11527 -121996,CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O,0,0.40691566,5348 -122015,Cc1cc(=O)oc(C)c1C(=O)Nc1cccc(F)c1,0,0.32402623,7828 -122016,Cc1cc(=O)oc(C)c1C(=O)Nc1cccnc1Cl,0,0.3645103,6515 -122041,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.24990591,10988 -122057,COc1ccc(-c2noc(-c3cccs3)n2)cc1OC,0,0.33506885,7435 -122070,S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl,0,0.4854585,3795 -122091,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(F)cc1,0,0.32231203,7897 -122096,COC(=O)[C@H](C)NC(=O)NCc1ccccc1,0,0.096324004,21435 -122111,COCCN(CCOC)S(=O)(=O)c1ccc(Cl)nc1,0,0.23736171,11696 -122128,CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2,0,0.15329054,17260 -122152,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.12675717,19227 -122175,COC(=O)CC1=C(C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1,0,0.35448608,6825 -122181,O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(=O)oc1,0,0.10549251,20857 -122188,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1,0,0.2830267,9402 -122189,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1OC,0,0.14485058,17933 -122200,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C,0,0.25747603,10604 -122212,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.19826041,14049 -122227,O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccccc1C(=O)O,0,0.50853634,3413 -122234,Cc1ccc(C(=O)N/C(=C\c2ccc(C)o2)C(=O)O)cc1,0,0.14817473,17681 -122277,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.22154705,12588 -122289,CC(C)C1N(C(N)=S)N=CC1(C)C,0,0.20024061,13918 -122294,CN(C)NC(=S)NC1CCS(=O)(=O)C1,0,0.15915899,16841 -122305,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,0,0.7209423,943 -122320,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1,0,0.2682497,10114 -122338,COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1,0,0.1534804,17243 -122352,Clc1ccccc1-c1nnc2n1CCCCC2,0,0.2097464,13340 -122374,CCCc1nc(-c2cc3ccccc3[nH]c2=O)no1,0,0.28297946,9405 -122382,CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.17368186,15789 -122383,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.6304045,1753 -122412,CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.13696563,18475 -122417,CCCC(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.12746641,19181 -122436,O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1,0,0.45395145,4350 -122442,COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1,0,0.12440088,19410 -122463,COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1,0,0.26336697,10321 -122475,O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1,0,0.088788494,21906 -122485,CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06627769,22932 -122501,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O,0,0.2525409,10839 -122509,CCOc1cc(-c2nc3c(C)cccn3c2NCC2CCCO2)ccc1O,0,0.8111168,380 -122514,CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1,0,0.18615888,14912 -122535,O=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2[nH]1,0,0.40341607,5431 -122536,CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1,0,0.44651997,4513 -122537,CCc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)cc1,0,0.11625135,20050 -122538,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.41824368,5083 -122539,COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n12,0,0.18732345,14820 -122547,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,0,0.066818066,22907 -122549,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1O,0,0.47698492,3933 -122561,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.39036578,5767 -122565,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1,0,0.29722795,8834 -122566,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2C)cc1,0,0.06977846,22805 -122573,C=CCN1CCN(C(c2ccc(Cl)cc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1,0,0.34981242,6960 -122598,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.09430952,21565 -122612,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC,0,0.23915815,11607 -122613,C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1ccncc1,0,0.080148876,22336 -122619,CS(=O)(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1,0,0.08854042,21922 -122622,CCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.19520856,14258 -122642,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14934951,17572 -122649,CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1,0,0.70236933,1097 -122650,CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.26144683,10429 -122663,CCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.18210113,15189 -122674,COCCn1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.2883743,9182 -122685,COc1ccc(OC)c(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1,0,0.47715542,3930 -122691,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccc(OC)c1,0,0.064311415,22981 -122710,Cc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1,0,0.19595674,14199 -122713,Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C,0,0.22252786,12527 -122722,Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.25606415,10672 -122733,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)n1,0,0.14245576,18105 -122746,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16152295,16676 -122751,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1F,0,0.1405418,18227 -122754,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCC3)CC2)cc1,0,0.064803496,22972 -122760,COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.06467616,22975 -122765,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C)c1C,0,0.2823017,9429 -122788,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O,0,0.20750833,13491 -122789,Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)c(C)c1,0,0.1126646,20326 -122799,COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1,0,0.60040236,2105 -122806,CCOC(=O)C1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.17717953,15534 -122807,O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(Cl)cc2)cs1,1,0.54057276,2908 -122825,CCN(C(=O)Cc1cccs1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1,0,0.40021434,5524 -122830,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)C,0,0.07362141,22657 -122842,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.14566933,17878 -122867,CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)sc(C)c1C,0,0.32311025,7859 -122876,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.16207033,16638 -122879,COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1,0,0.25190654,10877 -122880,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C,0,0.36695033,6445 -122896,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,0,0.25584763,10681 -122899,COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1,0,0.23227444,11983 -122908,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.16127263,16703 -122912,COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(c3cccc(C)c3C)CC2)c1OC,0,0.47031757,4056 -122914,CCCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.17187545,15918 -122927,COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC,0,0.3168773,8060 -122958,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2Cc2ccco2)n1,0,0.30033538,8708 -122960,COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.15401956,17208 -122971,CCOC(=O)c1ccc(Nc2ccc(-c3ccc(OC)c(OC)c3)nn2)cc1,0,0.41808376,5088 -122994,COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccccc2F)CC1,0,0.37846184,6116 -123016,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.16766031,16216 -123033,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1,0,0.20719399,13514 -123044,O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)N1CCOCC1,0,0.092457056,21682 -123047,CC(C)n1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19006498,14623 -123050,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.12441763,19407 -123054,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1,0,0.40518346,5385 -123088,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1,0,0.36064374,6637 -123091,CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.5300192,3061 -123104,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.367753,6422 -123110,O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.23609938,11766 -123129,CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccccc3OC)cc2)no1,0,0.6926986,1171 -123132,O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.22545557,12361 -123139,CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.24013695,11556 -123151,COc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)cc(Br)c1O,0,0.1472141,17769 -123155,Cc1cc2cc(CN(CC3CCCO3)C(=O)c3cnccn3)c(=O)[nH]c2cc1C,0,0.26578698,10217 -123161,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)cc2c1,0,0.12273402,19546 -123162,COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1,0,0.21019188,13314 -123193,COc1ccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)cc1,0,0.22590108,12339 -123199,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.30555463,8509 -123213,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.5687356,2513 -123227,Cc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,0,0.14395855,18001 -123228,CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.25832224,10565 -123246,O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.45217746,4386 -123254,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.24977264,10992 -123258,O=C(NCCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F,0,0.5330186,3016 -123291,COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1OC,0,0.3605937,6641 -123296,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)C5CCCCC5)C4)nc32)c1,0,0.17172702,15924 -123319,Cc1cnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)s1,0,0.16262205,16590 -123344,Cc1cccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1,0,0.32646838,7728 -123373,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,0,0.34389272,7145 -123383,COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Br)c1O,0,0.087952204,21955 -123391,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(C)o1,0,0.13415971,18687 -123433,Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1C,0,0.18107592,15274 -123434,Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C,0,0.2622309,10385 -123448,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.3757314,6194 -123497,COCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.26837003,10106 -123508,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12,0,0.5681537,2524 -123513,CCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.10668331,20757 -123514,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c1,0,0.20335875,13734 -123522,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)CC1,0,0.06302026,23022 -123524,CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.08979499,21844 -123529,CCN(CC)C(=O)COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.47899768,3899 -123590,COc1ccccc1CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16603144,16329 -123595,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1,0,0.27616692,9744 -123599,Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1,0,0.48631054,3778 -123636,COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC,0,0.59688115,2157 -123647,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.2867775,9242 -123649,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(N)=O,0,0.14043963,18235 -123650,COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC,0,0.5091165,3407 -123686,CC12C=CC3(O1)C(C(=O)N(c1cccnc1)C3C(=O)NC1CCCCC1)C2C(=O)Nc1ccccc1,0,0.14770143,17729 -123694,COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1,0,0.5594943,2628 -123696,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.08989764,21841 -123706,Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1,0,0.18363099,15085 -123717,COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)NC2CCCCC2)cc1,0,0.43625647,4721 -123729,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.36302492,6574 -123752,COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1OC,0,0.38242877,6003 -123759,COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1,0,0.24097759,11495 -123779,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(F)c2)o1,0,0.36524424,6490 -123796,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.16369277,16513 -123817,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCC1CCCO1,0,0.041084237,23381 -123827,CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1,0,0.09576364,21469 -123829,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCO2,0,0.13509743,18617 -123840,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.2870612,9230 -123842,Cc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12,0,0.45614904,4306 -123849,CCC1(C)Cc2c(sc3nc(SC)[nH]c(=O)c23)CO1,0,0.46654063,4133 -123863,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.24091814,11502 -123881,COc1ccc(CN(N=O)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.20972098,13342 -123888,CCc1nc2sc(C(=O)O)c(N)c2c2c1CCCC2,0,0.48886538,3731 -123915,Cc1cc(-c2ccc(Cl)cc2)n2ncnc2n1,0,0.3434861,7161 -123919,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.4170731,5112 -123921,Cc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1,0,0.44948238,4442 -123932,C=CCON/C(CCC)=C1\C(=O)CC(C)(C)CC1=NC,0,0.1496393,17559 -123941,O=C(CCc1ccccc1)Nc1cccnc1Cl,0,0.23028357,12089 -123946,O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(c2ccccn2)CC1,0,0.82791495,293 -123965,COC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,1,0.6141795,1927 -123971,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1,0,0.15731175,16986 -123972,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.29841202,8792 -124022,CC(=O)N(CCCN(C)C)Cc1ccccn1,0,0.1640502,16481 -124065,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1,0,0.40350765,5426 -124068,Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,0,0.78367084,518 -124093,COc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3[nH]1)c(C)n2C,1,0.82658535,303 -124097,Cc1cc(C)n(Cc2ccc(C(=O)NN)o2)n1,0,0.21728283,12844 -124099,COc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.36841956,6407 -124115,Cc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1,0,0.39876252,5552 -124125,CCOC(=O)C1CCN(C(c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.31809255,8022 -124145,NC1=NC[C@H](Cc2ccccc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.54420066,2847 -124169,COc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl,0,0.30097073,8686 -124179,C/C=C/c1ccc(OCc2cc(=O)n3cc(C)ccc3n2)c(OC)c1,0,0.6761245,1316 -124200,O=C(Cc1ccccc1F)NCC1(N2CCOCC2)CCCCC1,0,0.13789153,18411 -124205,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)CC1,0,0.18808384,14764 -124226,CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.3591222,6692 -124247,O=C(O)Cc1nc(-c2cccnc2)sc1-c1ccc(Br)cc1,0,0.6064931,2021 -124251,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1,0,0.19674845,14141 -124260,O=C(NC1CC1)C1=C[C@H](c2c[nH]c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.5610924,2607 -124280,Cn1nc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c2ccccc2c1=O,0,0.082281716,22244 -124287,O=[N+]([O-])c1ccc(-c2c[nH]c(=S)[nH]2)cc1,0,0.21011166,13319 -124318,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(C(C)(C)C)cc1,0,0.5114532,3357 -124325,COc1ccc(/C=C/C(=O)O)cc1Cl,0,0.16772412,16209 -124333,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.28035882,9530 -124336,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Cl)c(Cl)c1,0,0.16537848,16381 -124337,O=C(NCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.22984457,12114 -124338,N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.15659934,17028 -124345,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl,0,0.24356736,11348 -124346,Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1,0,0.20512061,13643 -124398,O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.3518295,6900 -124427,COC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.28340408,9388 -124431,CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.3448962,7120 -124462,O=[N+]([O-])c1cccc(COc2ncnc3cc([N+](=O)[O-])ccc23)c1,0,0.5240746,3152 -124487,Cc1cc(C)c(C)c(S(=O)(=O)NC(C)C(=O)O)c1C,0,0.1761201,15594 -124488,CCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCCC,0,0.16326994,16544 -124495,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccnc1,0,0.34382063,7149 -124514,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C,0,0.25540206,10699 -124516,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)s3)ccc2N2CCOCC2)cc1,0,0.7282396,876 -124520,C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2,0,0.83070093,280 -124526,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1,0,0.11983715,19756 -124600,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.362437,6595 -124609,O=C(C1Cc2ccccc2CN1C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.21775304,12820 -124623,NS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)cc1,0,0.12680075,19222 -124639,CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.14243555,18106 -124671,C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.31333098,8197 -124688,Cc1cc(C)cc(NC(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccccc2)c1,0,0.27101538,9994 -124697,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.07030575,22786 -124705,O=C(O)c1cc(N/N=C/c2ccncc2)ccc1Cl,0,0.2524774,10848 -124717,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2687701,10090 -124724,CC1=C(C(=O)c2ccccc2)C(c2ccc(O)cc2)NC(=S)N1,0,0.5157263,3296 -124753,O=C(O)c1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.28747123,9213 -124766,O=C1COc2ccc(C(=O)CSc3ccccc3C(=O)O)cc2N1,0,0.17381757,15773 -124771,O=CN/N=C/c1c(O)ccc2ccccc12,0,0.78937,492 -124779,Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.24032259,11545 -124795,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O,0,0.12557475,19322 -124804,COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC(F)F,0,0.8025467,419 -124811,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.08352785,22182 -124814,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1,0,0.1814395,15254 -124827,O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O,0,0.46987465,4066 -124833,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.14745414,17751 -124906,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.19605245,14188 -124922,COc1ccc(/C(C)=N/N=C(N)N)c(O)c1,0,0.22625293,12313 -124935,COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC,0,0.43296412,4781 -124937,NC(C(=O)O)C(c1ccccc1)C(F)F,0,0.16458501,16445 -124976,S=c1[nH]nc(-c2n[nH]c3c2CCC3)n1/N=C/C=C/c1ccco1,0,0.62455153,1825 -125011,O=S(=O)(Nc1nc2ccccc2nc1-[n+]1cccc(N=C([O-])c2ccc(Cl)cc2)c1)c1ccccc1,0,0.6100003,1974 -125015,Cc1ccccc1C([O-])=Nc1ccc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1,0,0.54080546,2901 -125021,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.30119494,8671 -125104,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.57544494,2434 -125128,CC/C(C)=N/Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1,0,0.73515755,833 -125129,Cn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,0,0.5580026,2643 -125136,COC(=O)c1cccc(/C=N/NC(N)=S)c1O,0,0.29628444,8867 -125138,O=C1CC(C(=O)O)S/C(=N\N=C\c2ccc(Br)cc2)N1,0,0.44555327,4539 -125148,O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccccc1O,0,0.5171331,3278 -125151,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccs1,0,0.55225146,2730 -125164,CC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1,0,0.3772972,6150 -125169,CC(=O)N/C(N)=N/c1nc2cc([N+](=O)[O-])ccc2o1,0,0.24469067,11287 -125207,CC(=O)Oc1ccc2c(=O)c(/C=N/c3cc(=O)[nH]c(=S)[nH]3)coc2c1,0,0.3512255,6924 -125231,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.13375366,18711 -125241,CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1,0,0.18531154,14969 -125276,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3O)sc2=O)c1,0,0.54407173,2849 -125290,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccncc1,0,0.8176591,351 -125292,COc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.26149923,10421 -125300,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1cnccn1,0,0.22700219,12272 -125319,N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1,1,0.58700097,2278 -125330,CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1,0,0.1545333,17175 -125356,COc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1,0,0.71283877,1015 -125360,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/C=C/c1ccco1,1,0.87618935,117 -125374,O=[N+]([O-])c1cc(CN(CCO)CCO)ccc1O,0,0.24784027,11108 -125399,O=C1NC(=S)S/C1=C\c1coc2ccc(O)cc2c1=O,0,0.74362797,774 -125434,CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1,0,0.5883752,2261 -125440,COc1ccc(OC)c(/C=N/NC(=O)c2[nH]ncc2Br)c1,0,0.60959184,1981 -125468,COc1ccc2[nH]c(C(=O)O)c(NC(=O)c3ccccc3[N+](=O)[O-])c2c1,0,0.13341837,18735 -125483,CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccccc3)C(=O)C12,0,0.42713028,4895 -125491,CC(Cc1ccccc1)NCC(=O)Nc1cc(N(C)C)nc2ccccc12,0,0.3853863,5900 -125506,O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccncc1,0,0.3840316,5951 -125507,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/Nc1c(F)c(F)c(F)c(F)c1F,0,0.48836026,3738 -125528,CC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1,0,0.46046695,4235 -125533,COc1cc(/C=C2/S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.50220734,3516 -125557,O=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1,0,0.41697955,5115 -125559,COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OC(=O)CC1SC(=O)NC1=O,0,0.39196354,5730 -125594,O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1ccccc1,0,0.70617825,1066 -125596,CSc1nc2ncnc(N)c2[nH]1,0,0.24187265,11450 -125598,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NN)o1,0,0.29828125,8797 -125616,CCn1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.42565718,4920 -125617,CC(C)c1ccc(N2C(=O)CC(NNC(=O)c3ccccc3Cl)C2=O)cc1,0,0.3129745,8208 -125625,COc1ccc2[nH]c(=S)cc(C)c2c1,0,0.40257928,5454 -125628,Nc1nc(NCC2CCCO2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.5667343,2540 -125633,O=C(NCCCNCCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1,0,0.5514888,2741 -125639,O=S(=O)(NCc1ccccc1)c1cccc2nsnc12,0,0.3811916,6033 -125642,COc1ccccc1/C=C/C=N/NC(=O)CC1C(=O)NN=C1C,0,0.33504027,7436 -125663,Nc1nc(Nc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-],0,0.6225766,1847 -125671,COc1ccc(CC(=O)Nc2nn(C)c3nc4c(C)cccc4cc23)cc1,1,0.89337987,85 -125680,C/C=C(\C)C(=O)N[C@@H](C)CN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(OC)cc1,0,0.32046795,7952 -125699,CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1O,0,0.30114216,8674 -125702,O=C(O)CSCC(=O)NC1CCCc2ccccc21,0,0.15271144,17317 -125707,COc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O,0,0.29522645,8901 -125726,CCOC(=O)c1cc(C#N)c(SCC(=O)OC)[nH]c1=O,0,0.3442245,7139 -125749,COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2,0,0.30466053,8541 -125775,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1,0,0.14759907,17738 -125804,COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.25372142,10780 -125810,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1,0,0.13399294,18698 -125813,COc1ccc(NC(=S)NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.46896932,4087 -125840,O=C(O)CC(SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)O,0,0.08951041,21857 -125868,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.13423277,18675 -125869,O=C(O)CCn1cc(C(=O)O)c(-c2ccccc2)n1,0,0.08717944,21993 -125885,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.078125544,22439 -125897,CCOCCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1,1,0.7205951,950 -125898,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.20145974,13852 -125902,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.3416457,7218 -125909,Cc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C,0,0.5608958,2609 -125922,CCN(CC)S(=O)(=O)c1cc(NC(=O)NCCCl)ccc1C,0,0.35960007,6677 -125923,CC1CC1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.06344991,23007 -125931,COc1ccc(NS(=O)(=O)c2ccc3oc(=S)[nH]c3c2)cc1,0,0.4238965,4962 -125939,CC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2,0,0.11421068,20217 -125943,COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C1=O,0,0.15238167,17344 -125944,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21,0,0.11968557,19767 -125958,CCC(C)NC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.074582696,22612 -125959,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)c1,0,0.26953447,10059 -125966,COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1,0,0.32530898,7788 -125980,COc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.30862084,8385 -125994,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21,0,0.29352498,8960 -126025,COc1cccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.06818469,22864 -126047,CCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.39554054,5628 -126050,COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC,0,0.52548975,3136 -126099,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.030410388,23420 -126117,COc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c(OC)c1,0,0.50168467,3526 -126123,CC(C)(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.30202243,8633 -126136,CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1,0,0.21938875,12732 -126150,COc1cccc(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1,0,0.40748283,5330 -126163,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18723394,14827 -126181,COc1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1,0,0.28319976,9398 -126188,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.14879979,17627 -126201,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O,0,0.121766314,19627 -126202,O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1,0,0.35476738,6814 -126209,Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1,0,0.36790216,6420 -126230,COc1ccccc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.07201908,22718 -126240,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.30348095,8584 -126281,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)no1,0,0.3195058,7980 -126288,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)n2)cc1,0,0.45580554,4315 -126297,Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1,0,0.09164716,21725 -126298,Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl,0,0.15835367,16897 -126303,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c2cc(OC)c(OC)cc2c1=O,0,0.23123361,12051 -126311,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.17068748,15981 -126314,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2C(C)CCCC2C)c(C)o1,0,0.117033064,19994 -126315,COc1ccc(CCNC(=O)CC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1OC,0,0.061994735,23053 -126317,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.19133204,14524 -126319,CCC1CCCCN1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.2568129,10637 -126323,COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1,0,0.84315276,229 -126324,COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)no2)cc1OC,0,0.3437033,7154 -126390,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.10144702,21131 -126391,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.07489625,22594 -126407,C#CC(C)OC(=O)C(C)NC(=O)c1ccccc1,0,0.17787236,15480 -126420,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.42466202,4941 -126438,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.71910447,957 -126451,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(N2CCN(C)CC2)cc1,0,0.20271003,13774 -126456,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.6768005,1309 -126467,C[N+](C)(C)C(Cc1ccccc1)C(=O)[O-],0,0.22663882,12290 -126472,COc1cc(O)c(C(C)=O)c(CC(=O)O)c1,0,0.15303048,17288 -126481,COc1c2ccoc2c(OC)c2oc(=O)ccc12,0,0.45383412,4352 -126493,COc1ccc(CCC(=O)O)c(O)c1,0,0.17488934,15694 -126498,O=C(NC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.17987716,15362 -126501,CC(C)(C)[C@H]1C=C(C(N)=O)O[C@@H](OCCCCO)C1,0,0.16139603,16691 -126508,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.22942396,12143 -126516,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.32355714,7841 -126531,CCCNc1nc(C)cc(-c2cc(C(=O)NC3CCCC3)on2)n1,0,0.27486196,9807 -126537,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.24461706,11294 -126580,O=C1NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N1,0,0.5513495,2745 -126582,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,0,0.72062653,948 -126624,COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC,0,0.40571493,5372 -126639,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO,0,0.20463581,13666 -126644,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C,0,0.41251066,5219 -126672,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C(CO)CO,0,0.2941156,8937 -126708,COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.15508622,17143 -126721,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.15190965,17377 -126750,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.21132737,13245 -126762,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.17884587,15429 -126776,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1,0,0.2837964,9370 -126813,COC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2110947,13257 -126857,C/C(=N\NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1,0,0.18866362,14714 -126868,COc1ccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1,0,0.18700519,14848 -126869,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCc1ccc(F)cc1,0,0.23411706,11876 -126881,Cc1[nH]nc2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2,0,0.45524988,4329 -126898,CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.38465708,5927 -126915,Cc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)C(C)C)n3n2)cc1,0,0.22690402,12277 -126916,Cc1cc(C)c(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1,0,0.32142615,7927 -126920,COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc(OC)c1OC,1,0.20455882,13676 -126932,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1COc1ccc(F)cc1)c1ccc(Cl)cc1,0,0.5756227,2431 -126940,O=C1CC(C(=O)NCCc2ccccc2)SC(=Nc2ccccc2)N1,0,0.31526637,8121 -126944,COc1ccc(CC2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1,1,0.6217479,1857 -126946,COC(=O)c1cccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1,0,0.423419,4973 -126948,O=C(NNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.12781157,19156 -126951,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)cc21,0,0.18203858,15192 -126976,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.5195862,3232 -126998,COc1cc(C(=O)Nn2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)ccc1O,0,0.71816736,965 -127022,O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.81611794,357 -127039,CC1=CC(c2ccccc2)n2nnnc2N1,0,0.29481614,8912 -127052,Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc2n1C,0,0.5814616,2346 -127053,O=C(O)Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21,0,0.6855783,1236 -127059,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.40156922,5481 -127085,N#Cc1ccc(-c2cccnc2)nc1SCC(N)=O,0,0.2292882,12150 -127095,NCCCCCC(=O)Nc1ccncc1,0,0.1829312,15121 -127102,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(Br)cc1,0,0.2494469,11009 -127114,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1,0,0.26323715,10327 -127133,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)=C\c1ccco1,0,0.39085317,5757 -127148,Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1,0,0.4644132,4168 -127153,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1F,0,0.11459633,20184 -127158,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1COc1ccc(F)cc1,0,0.58931684,2248 -127159,NC(=O)COn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.10289176,21030 -127171,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)cc21,0,0.21319893,13123 -127180,O=C(CSc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])cc1,0,0.2620171,10395 -127212,COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccccc3)nc3cc(C(=O)O)ccc32)cc1,0,0.65919596,1452 -127230,Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.33829534,7325 -127231,COc1cccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC,0,0.17921065,15403 -127244,COc1ccc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1,0,0.19785707,14075 -127247,COC(=O)c1ccc(Cn2c(O)c(N=NC(N)=S)c3ccccc32)o1,0,0.3651576,6494 -127276,O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1,0,0.3602729,6651 -127286,NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.5306846,3048 -127288,COc1ccc(C(=O)C(C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1,0,0.17586611,15610 -127307,Nc1nnn(CC(=O)N/N=C/c2ccc(O)cc2)n1,0,0.13982347,18275 -127323,Cc1nc(N)sc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.5288947,3080 -127343,CNC(=O)C(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.28989458,9112 -127360,Cc1nn(-c2ccccc2)c(NC(=O)C(C)C)c(-c2ccccc2)c1=O,0,0.32622227,7738 -127361,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.53705865,2964 -127369,C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1,0,0.33513156,7430 -127371,COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)c(OC)c1,0,0.9466287,17 -127373,O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12,0,0.5873452,2273 -127374,Cc1c(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15166534,17395 -127378,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,0,0.6350034,1704 -127387,NNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.65099317,1529 -127396,COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccco2)cc1,0,0.27797884,9649 -127397,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.05966153,23109 -127404,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.062186908,23049 -127405,COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.33805424,7331 -127407,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1,0,0.1268255,19221 -127411,Cc1ccc2nc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1,1,0.87705517,116 -127418,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2)s1,0,0.62899226,1770 -127437,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.49094442,3701 -127441,NC(=O)C1(C(N)=O)OC1c1ccc(Cl)cc1Cl,0,0.30387127,8572 -127448,Cn1cc(C(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc21,0,0.6622856,1420 -127481,O=c1cnnc(N/N=C/c2cccs2)[nH]1,0,0.28081423,9505 -127499,COc1cc(OC)nc(/N=C/NO)n1,0,0.2406949,11520 -127530,Cc1cc(C(=O)NNc2ccc(C)c(C)c2)no1,1,0.43658045,4715 -127538,CC1=NCCN1CCNC(=O)Nc1cc(C)cc(C)c1,0,0.16920857,16099 -127558,COc1ccccc1N1CCN(Cc2cnc(-c3ccccc3)[nH]2)CC1,0,0.5864887,2289 -127564,O=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccccc1,0,0.16067098,16746 -127588,O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1,0,0.37987593,6072 -127624,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.2639738,10296 -127643,CC(=O)Nc1ccc(OCCCNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.40797436,5318 -127651,Cc1nnsc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1,0,0.17185271,15919 -127662,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(OC)cc1,0,0.5719723,2480 -127680,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1,0,0.56282324,2584 -127681,COc1ccc(C2Nc3cc(OC)ccc3-n3cccc32)cc1,1,0.6385727,1664 -127701,COC(=O)c1scc(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccc(Cl)cc1,0,0.50834334,3420 -127702,CC(C)S(=O)(=O)c1cnc(-c2cccnc2)nc1N,0,0.24128525,11482 -127703,CC(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N,0,0.28398234,9362 -127704,Cc1cc(C)nc(NC=C2C(=O)OC(C)(C)OC2=O)n1,0,0.30063462,8696 -127706,CC1=NCCN1CCNC(=O)Nc1ccc(C(C)(C)C)cc1,0,0.19056536,14581 -127708,CCCc1c(C(=O)Nc2ccc(F)cc2C)cnn1-c1ccccc1,0,0.4349385,4742 -127717,COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccccc1,0,0.49904498,3571 -127750,CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.48666063,3771 -127753,O=C(Nc1ccc(F)cc1)Nc1ccccc1C(=O)NCCN1CCNC1=O,0,0.11724031,19983 -127754,O=C(Nc1ccc(F)cc1F)Nc1ccccc1C(=O)NCCN1CCNC1=O,0,0.14487214,17931 -127762,O=C(NNc1ccccc1C(F)(F)F)c1cccs1,0,0.3215548,7917 -127769,O=C(NNc1cc(Cl)ccc1Cl)c1cccs1,0,0.5258885,3130 -127785,O=C(Nc1ccc(F)cc1)Oc1ccccc1N1CCOCC1,0,0.32505208,7796 -127791,COc1ccccc1C1CCN(Cc2c(C)[nH]c3ccccc23)CC1,0,0.6305082,1749 -127808,O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.334878,7441 -127836,O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(F)cc1,0,0.29931402,8752 -127857,N#CC(C#N)=C/C=C(\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.9091553,60 -127862,COc1ccc(CNC(=O)/C=C/C(=O)O)cc1,0,0.088488646,21930 -127866,c1csc(-c2nc3ccccc3s2)c1,0,0.46099448,4221 -127877,NC(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.27251703,9925 -127885,O=C(NNc1cc(Cl)cc(Cl)c1)C1CCC1,0,0.16048479,16759 -127920,O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1,0,0.3567646,6758 -127926,N#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.43044096,4821 -127957,Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O,0,0.49826646,3580 -127991,COc1ccc(OCC(O)CNC(=O)Nc2ccccc2)cc1,0,0.29168335,9041 -128010,CN1C2CCC1CC(NC(=O)c1ccc(Cl)cc1)C2,0,0.19700298,14123 -128028,Nc1cccnc1Oc1ccccc1F,0,0.27617103,9743 -128030,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,1,0.64339006,1617 -128053,CC(=O)Nc1ccc(CC#N)cc1,0,0.2041486,13699 -128058,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1F,0,0.24622226,11206 -128059,O=[N+]([O-])c1cccnc1Oc1ccc(F)cc1,0,0.39044887,5765 -128102,COc1ccc(C(=O)N2CCC(C(=O)c3c(C)cc(C)cc3C)CC2)cc1,0,0.30581915,8499 -128116,CSc1sccc1/C=N/O,0,0.2442242,11313 -128153,NC(=S)Nc1cccc(F)c1,0,0.1929461,14409 -128168,Cc1ccc(S(=O)(=O)NNC(=S)NC(C)(C)C)cc1,0,0.2638713,10302 -128173,Cc1nn(-c2ccccc2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O,0,0.31051964,8299 -128185,O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(C(F)(F)F)cn1,0,0.6170919,1900 -128186,NC(=O)c1cccnc1OCC(F)(F)F,0,0.15678903,17017 -128203,O=C(NCc1ccc2c(c1)CCO2)Nc1ccccc1,0,0.18919918,14673 -128220,COc1ccccc1C(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1,0,0.75881344,678 -128223,COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.40137088,5489 -128229,O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1,0,0.20257264,13783 -128235,NC(=O)CNC(=O)c1cccc(Cl)c1,0,0.06883833,22839 -128239,Cc1ccccc1NC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O,0,0.13743241,18440 -128245,N#Cc1c(Cl)cccc1N1CCCC1,0,0.29750457,8821 -128257,CC(C)=N/N=C1\NC(=O)C(C)S1,0,0.18057814,15302 -128265,CCOC(=O)c1cc(C)nc(SC)c1C#N,0,0.24925292,11030 -128287,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1,0,0.4243473,4948 -128292,CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1,0,0.5935755,2190 -128294,CN(C)NC(=O)c1csnc1-c1c(Cl)cccc1Cl,0,0.3209822,7939 -128303,CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.14927387,17577 -128324,CCN(CC)C(=O)Oc1cc(COC)nc(-c2ccccc2)n1,0,0.21691082,12863 -128338,COc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.22660042,12293 -128339,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C)n1,0,0.43436766,4753 -128345,COc1ccccc1N1CCN(C(=O)c2c(C)noc2C)CC1,0,0.24963798,11000 -128364,CN(C)C(=S)Nc1ccc(Br)c(Cl)c1,0,0.300502,8701 -128365,FC(F)(F)c1ccc(-c2nnc(-c3ccccn3)c(-c3ccccn3)n2)nc1,0,0.73491377,834 -128375,NC(=S)NC1CC2C=CC1C2,0,0.31764576,8038 -128378,COC(=O)c1c(C)[nH]c(C)c1C(C)=O,0,0.2374688,11687 -128394,CN(C)c1c(F)cc(C(=O)NCc2ccccc2)cc1F,0,0.17331661,15815 -128395,O=C(O)c1ccc2c(c1)CCCN2,0,0.08072369,22312 -128396,C#CCOC(=O)Nc1cc(C)n(-c2ccccc2)n1,0,0.17378157,15779 -128400,NC(=O)N/N=C/c1cc(F)cc(F)c1,0,0.24463436,11291 -128418,Fc1cc(Cl)c(OCc2noc(-c3ccsc3)n2)c(Cl)c1,0,0.5298772,3066 -128425,Cc1cc(NC(=O)c2c(C)noc2C)no1,1,0.20883366,13398 -128427,Cc1noc(C)c1C(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,0,0.18051596,15312 -128433,CCO/N=C(\N)c1[nH]ncc1Br,0,0.21735021,12840 -128450,COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl,1,0.8838493,107 -128457,COC(=O)c1cc(OC)nc(OC)c1,0,0.18209171,15190 -128458,COCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1,0,0.24998087,10983 -128469,COc1ccccc1NC(=S)NCC1CCC(CNC(=S)Nc2ccccc2OC)CC1,0,0.40812993,5313 -128481,S=C(Nc1ccc(Cl)cc1)NC1CCCCC1,0,0.21780396,12816 -128485,CCc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.30964252,8347 -128489,CN(C)C(=S)Nc1ccc(N2CCOCC2)cc1,0,0.15657963,17032 -128505,COc1ccc(-n2nc(C)cc2Nc2ccccc2C(=O)O)cc1,0,0.19129346,14527 -128506,CC(C)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.2756275,9772 -128511,OCCNC(=S)c1ccccc1,0,0.18334273,15096 -128526,COc1cc(OC)cc(/C(N)=N/O)c1,0,0.23811942,11660 -128538,COc1ccc(CCNC2=NCCS2)cc1OC,0,0.23256473,11968 -128549,CC(C)(C)C(=O)Nc1cccc(-c2ncon2)c1,0,0.20198706,13824 -128552,COc1ccc(CCNC(=S)N(C)C)cc1OC,0,0.16746674,16229 -128554,CC(C)(C)OC(=O)C(C)(C)Sc1nnc(N)s1,0,0.13155673,18867 -128563,COC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.48620063,3780 -128568,CCOc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.3009675,8687 -128574,CC(=O)Nc1ccc2c(c1)CCCC2,0,0.17826897,15460 -128588,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O,0,0.19896945,14003 -128594,C/C(=N\O)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.60112196,2097 -128599,Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1ccccc1,0,0.13294135,18768 -128618,CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N,0,0.28729647,9219 -128678,Cc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,0,0.23583011,11780 -128681,CN(C(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(Cl)c(Cl)c1,0,0.32701123,7712 -128690,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C(C)(C)C,0,0.32211682,7902 -128695,C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)c1oc(C)nc1C,0,0.240794,11514 -128709,COc1cccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)c1,0,0.5895654,2245 -128729,CCC(C)[C@H]1CN=C(N)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.34959444,6967 -128735,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2CCCCN)cc(OC)c1OC,0,0.15354408,17239 -128754,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,0,0.19269057,14424 -128759,O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc(F)c2)C1=O,0,0.24970917,10998 -128770,CCOC(=O)NC(=O)c1cn(Nc2ccccc2)c(=O)[nH]c1=O,0,0.14308962,18055 -128774,O=S(=O)(CCNCc1cccs1)c1ccc(Cl)cc1,0,0.32797182,7672 -128779,Cc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1,0,0.30586952,8495 -128791,NNC(=O)c1cccnc1Oc1ccccc1,0,0.27648002,9728 -128824,Cc1cccn(Cc2c(F)cccc2Cl)c1=O,0,0.3700994,6350 -128853,CC(O)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1,0,0.22532466,12366 -128854,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cccc2ccccc12,0,0.5941994,2183 -128865,O=C(NNC1=Nc2ccccc2SC1)c1ccc(F)cc1,0,0.3527499,6868 -128875,COc1cccc(C(=O)n2ccc(-c3cccs3)n2)c1,0,0.28797242,9195 -128876,COC(=O)c1ccc(COc2ccc(NC(C)=O)cc2)o1,0,0.19706352,14113 -128885,N#Cc1cc(N)ccc1-n1cccc1,0,0.31011793,8325 -128907,C=CCNC(=S)NC(=O)c1csc([N+](=O)[O-])c1,0,0.2175672,12831 -128926,CC(=O)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O,0,0.25115612,10923 -128939,CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)OCC,0,0.32466668,7807 -128942,CCc1cc(C(=O)c2ccc(OC)cc2)c(N)s1,0,0.5157108,3297 -128944,O=C1NC[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O,0,0.22254822,12526 -128947,CC(=O)c1nnn(-c2ccc(F)cc2F)c1C,0,0.17455038,15724 -128965,Cc1nnsc1C(=O)N/N=C/c1ccccc1Cl,0,0.21328898,13116 -128975,CC(=O)c1sc(C(C)(C)C)cc1NC(=O)CCC(=O)O,0,0.20371468,13724 -128976,Cc1cnc(NS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1,0,0.4095204,5280 -128985,NC(=O)C1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.08693424,22008 -128989,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1,0,0.28844893,9178 -128990,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(OC)c1,0,0.5312925,3042 -128999,COc1cccc(N2CC(=O)Nc3c(oc4nc(-c5ccccc5)cc(C)c34)C2=O)c1,0,0.5656051,2556 -129020,CCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O,0,0.30781972,8414 -129035,O=C(NNC1=Nc2ccccc2SC1)c1ccccc1F,0,0.43697667,4707 -129040,Cc1ccc(N2CC(=O)Nc3c(sc4nc(C)cc(C)c34)C2=O)cc1,0,0.5507569,2756 -129053,COCCCNC(=O)c1ccccc1-c1cc(C)no1,0,0.17369221,15787 -129060,Cc1cc2c(NC(=O)Nc3ccc(F)cc3)cccc2nn1,0,0.198373,14044 -129071,O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2,0,0.5288488,3081 -129095,COc1cc(OC)c2c(c1)C(=O)OC2OC,0,0.37225208,6289 -129121,CC(C)(C)c1ccc(NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.25439522,10742 -129124,CCOC(=O)NC(=O)c1cn(Nc2ncc(Cl)cc2C(F)(F)F)c(=O)[nH]c1=O,0,0.1730905,15830 -129151,CCOC(=O)C(=CNc1cc(C)ccc1-n1cccc1)C(=O)OCC,0,0.4150895,5159 -129154,CCOC(=O)C(=CNNc1ccccc1)C(=O)OCC,0,0.52156883,3205 -129170,Brc1cc(Br)cc(CN2CCSCC2)c1,0,0.24714845,11149 -129182,COC(=O)c1cc(S(=O)(=O)Nc2nn(C)c3cccc(F)c23)oc1C,0,0.23399979,11884 -129203,N#CC1CN(Cc2ccccc2)CN(Cc2ccccc2)C1,1,0.42812476,4868 -129212,N#CC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.21485624,12985 -129226,COC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C,0,0.15294121,17296 -129241,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)oc2C)cc1,0,0.16480295,16426 -129249,Cc1c(Cl)cccc1S(=O)(=O)Nc1ccnn1C,0,0.22803411,12208 -129252,Cn1nccc1NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.17411183,15755 -129253,Cn1cc(Br)c(NC(=O)/C=C/C(=O)O)n1,0,0.19804974,14063 -129257,CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,0,0.11945846,19786 -129304,Clc1cccc(Sc2ccc(-c3ccccn3)s2)c1,0,0.69051397,1188 -129315,Cc1[nH]ncc1-c1ccccc1Cl,0,0.27414718,9841 -129329,CN(C)c1cc(-c2ccc(Cl)cc2)oc(=O)c1Cl,0,0.6515791,1517 -129332,CN(C)c1cc(-c2ccc(Cl)cc2Cl)oc(=O)c1Cl,0,0.7639094,640 -129342,Cn1nc(OCC(=O)O)cc1C(F)(F)F,0,0.13232435,18817 -129344,C=CCc1ccc2oc(C(=O)OCC)cc(=O)c2c1O,0,0.27219936,9945 -129359,O=S(=O)(NCc1ccccn1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.24207696,11441 -129380,O=C(NNc1ccc(Cl)cc1)C1CCC1,0,0.15733595,16983 -129382,Nc1ccccc1C(=O)NCCN1CCNC1=O,0,0.10446409,20933 -129391,CCOC(=O)Cn1c(=O)c(C#N)cn(C(C)C)c1=O,0,0.14909106,17594 -129393,Cc1cc(C)cc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1,0,0.60843265,2003 -129394,CSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2,0,0.31150955,8266 -129395,CSc1sc(C#N)c2c1/C(=N\O)CCC2,0,0.5094484,3399 -129396,Cc1cc(C(=O)NNc2ccc(Cl)cc2)no1,1,0.44036093,4641 -129399,CCOC(=O)c1c[nH]c(=S)n1C,0,0.1742603,15746 -129407,FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1,0,0.34300384,7173 -129410,Cc1cc(C(F)(F)F)nc2c(Cl)c(C(C)(C)C)nn12,0,0.5644919,2566 -129455,Cc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.2691974,10073 -129463,Cc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl,0,0.7062318,1065 -129472,Cc1cc(NC(=O)c2ccccc2F)n(C(C)(C)C)n1,0,0.17290935,15850 -129477,O=C(NN1CC(=O)N(c2cc(Cl)cc(Cl)c2)CC1=O)c1cccs1,0,0.24781181,11111 -129483,CS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N,0,0.44468486,4557 -129512,Cc1nc(-c2ccncc2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl,0,0.7154791,987 -129536,COc1cc(CN2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC,0,0.65349865,1502 -129543,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F,0,0.108166665,20658 -129548,CCOC(=O)C1CCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1,0,0.14788036,17710 -129560,CC(C)(C)c1ccc(-c2noc(C(=O)NN)n2)cc1,0,0.38528544,5905 -129571,CCOC(=O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)on1,0,0.6892209,1203 -129577,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.13541123,18594 -129615,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F,0,0.20265025,13778 -129628,Cc1nnc(Nc2ccc(Cl)cc2)s1,0,0.2027353,13770 -129665,Cc1ccc(NC(=O)CC2NCCN(Cc3ccccc3)C2=O)cc1,0,0.13601997,18545 -129673,Cc1nc(N)ncc1Sc1ccccc1,0,0.23634833,11750 -129680,CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.23105177,12054 -129706,O=C1OC2(O)C3C4C=CC(C4)C3C(=O)N2c2ccccc21,0,0.14795429,17700 -129715,Cc1nn(-c2ccc(Cl)cc2)c(=O)c2c(C)noc12,0,0.3778173,6133 -129722,COCc1cc(OC)nc(-c2csc(C)n2)n1,0,0.2613509,10435 -129740,CCCS(=O)(=O)c1csc(C(=O)OC)c1N,0,0.18834881,14739 -129745,COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1,0,0.49946186,3564 -129798,NC(=O)c1cccc(CC(=O)c2ccccc2)c1,0,0.25434673,10748 -129803,NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.8558204,188 -129804,CC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.66352737,1410 -129807,CNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.7381826,812 -129810,CC(=O)c1nnn(-c2cccc(C#N)c2)c1C,0,0.120658934,19703 -129811,N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.5656759,2554 -129840,CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)s1,0,0.4087206,5295 -129851,C/C(=N\O)C(C)(C)Nc1cccc(Br)c1,0,0.2681379,10119 -129858,CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCCCC3)ccc21,0,0.24766876,11119 -129860,COc1ccc(-n2nnnc2/C=C\Nc2ccc(C)cc2)cc1,0,0.70230407,1098 -129867,COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1ccc(C)cc1,0,0.2196561,12712 -129870,Cc1nc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)no2)cs1,0,0.6561272,1480 -129887,Nc1c(C(=O)N/N=C/c2ccc(F)cc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12,1,0.94545764,19 -129908,Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1,0,0.03641071,23404 -129910,CC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C,0,0.08243518,22235 -129947,OC(CNCc1ccc2c(c1)OCO2)COc1ccc(F)cc1,0,0.38840947,5825 -129971,O=C(O)c1nccnc1C(=O)Nc1ccccc1-c1ccccc1,0,0.2676372,10140 -129977,Cc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1,0,0.57462454,2444 -130000,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1,0,0.7948562,457 -130013,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)cc2)cc1,0,0.81488556,365 -130017,C#CC(C)(C)NC(=S)NC1CC2C=CC1C2,0,0.40614176,5362 -130018,CN(C)NC(=S)NC1CC2CCC1C2,0,0.38461927,5929 -130029,Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2ccccc21,0,0.11078903,20481 -130048,CCn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.12032632,19718 -130051,O=C(CC1NCCN(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.23159955,12023 -130066,Cc1csc(/N=C/N(C)C)c1C#N,0,0.40224022,5466 -130067,COC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C,0,0.093708836,21602 -130068,CCOC(=O)Cn1cc(Cl)c(=O)c(Cl)c1,0,0.21958598,12717 -130093,Cc1cccc(C)c1NC(=S)NCc1ccncc1,0,0.1422408,18123 -130119,Cc1ccc(Oc2ncccc2NC(=O)CCCC(=O)O)c2c1CCC2,0,0.23142892,12036 -130137,CCOC(=O)c1c(C)noc1-c1ccco1,0,0.23421127,11870 -130138,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccccc1Cl,0,0.28596136,9276 -130145,O=C1c2ccccc2CC1Sc1nnnn1-c1ccc(O)cc1,0,0.5184373,3254 -130165,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2OC)c1,0,0.22294925,12508 -130166,Cc1ccc(-c2cc(Cc3cccs3)c(=O)[nH]n2)cc1,0,0.51985896,3227 -130210,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C,0,0.34280488,7178 -130228,Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F,0,0.2625349,10367 -130231,C=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1,0,0.19396777,14335 -130237,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1,0,0.18805219,14767 -130256,CC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1,0,0.44698858,4495 -130257,Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)Nc4ccccc4)noc3C)cs2)cs1,0,0.4526503,4379 -130284,CN(NC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cn1,0,0.22433108,12424 -130306,COC(=O)c1sc(SC)nc1N,0,0.22323413,12493 -130318,CCCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.32612878,7743 -130319,CCSC(=O)NC1CCCCC1,0,0.18425289,15052 -130330,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1,0,0.33960056,7281 -130338,CSc1c(C(N)=O)c(-c2ccccc2)nn1C,0,0.1965819,14158 -130349,Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccc(Cl)cc2)cc1,0,0.5868833,2280 -130362,Cc1csc2c(N3CCCCC3)ncnc12,0,0.42183095,5015 -130384,CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1,0,0.25853202,10559 -130389,Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)no1,0,0.34892058,6985 -130395,CCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl,1,0.37042046,6340 -130408,COc1ccccc1NC(=O)Nc1ccccc1N1CCOCC1,0,0.30005524,8721 -130419,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NNC(=O)N(C)C,0,0.14597522,17858 -130451,Cc1ccc(-c2nnc(-c3cc(C)on3)o2)cc1,0,0.25990656,10501 -130464,Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2ccccc2Cl)c1C,0,0.48767295,3755 -130466,COc1ccc2[nH]c(C(=O)NCCN3CCOCC3)cc2c1,0,0.20021278,13921 -130510,C/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(F)c(F)c1,0,0.17366639,15791 -130518,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1,0,0.09303362,21641 -130521,CC(C)Oc1c(N2CCOCC2)c(=O)c1=O,0,0.20805158,13457 -130540,Cc1ccc(COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.4157909,5140 -130549,O=C(NCCc1cccs1)c1ccc(Cl)cc1,0,0.23933315,11598 -130561,COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.4724058,4012 -130565,CCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.6495898,1538 -130566,C/C(=N\NC(N)=S)c1ccncc1,0,0.16155688,16674 -130571,CC(C)(C)/C=N/NC(=O)C1CC1,0,0.34123352,7232 -130584,O=C(NNc1c(Cl)cccc1Cl)C1CCC1,0,0.17348708,15805 -130609,O=C(CSc1nnc2n1CCCN2)c1ccc([N+](=O)[O-])cc1,0,0.16904946,16109 -130614,C=CCn1c(SCC(=O)NNC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1,0,0.25562498,10694 -130622,Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(F)cc1,0,0.403249,5437 -130626,CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.2799824,9547 -130632,C/C(=N\O)C(C)(C)Nc1ccc(Br)cc1,0,0.2689941,10083 -130685,Cc1cc(NC(=O)CN2CCOCC2)n(-c2ccccc2)n1,0,0.30544767,8515 -130699,CCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C,0,0.49053094,3711 -130711,CCOC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1,0,0.24948877,11005 -130731,Cc1ccc(NC(=O)Nc2ccno2)cc1,0,0.19687107,14131 -130745,CC(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.1327762,18787 -130762,CC1=C(C#N)C(c2ccc(O)cc2)C(C#N)=C(C)N1,0,0.6343048,1715 -130765,Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(Cl)cc1,0,0.24259335,11414 -130772,N/C(CC(=O)Nc1ccc(F)cc1F)=N\OC(=O)c1cccs1,0,0.12646177,19254 -130797,Cn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1,0,0.34323364,7169 -130809,CC(=O)Nc1ccccc1C(F)(F)F,0,0.17029765,16016 -130812,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)no1,0,0.1288753,19076 -130816,N/C(=N\OC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(Cl)cc1,0,0.3268552,7717 -130839,CCOC(=O)N/N=C1\CCS(=O)(=O)c2ccc(Cl)cc21,0,0.24732304,11142 -130844,CN(NC1OC(=O)c2ccccc21)c1ncc(Cl)cc1C(F)(F)F,0,0.5732376,2461 -130850,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1,0,0.51205325,3346 -130868,CN(C)c1ccc(CC2C(=O)Nc3ccccc32)cc1,0,0.46414173,4174 -130870,COc1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1,0,0.5561715,2668 -130875,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Oc1ccccc1,0,0.2734293,9883 -130877,COc1ccc(SCCC(=O)NNS(=O)(=O)c2cn(C)cn2)cc1,0,0.134733,18638 -130897,C/C(=N\O)c1ccc2c(c1)CC(C)O2,0,0.21059288,13284 -130915,CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F,0,0.39082903,5759 -130916,CC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1,0,0.0726267,22694 -130920,O=C(O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1,0,0.08610123,22053 -130939,O=S(=O)(Cc1ccc(Cl)cc1)NCc1cccnc1,0,0.25887057,10544 -130970,COc1ccc(CN2C(=O)CSC2c2ccncc2)cc1,0,0.2879745,9194 -130976,CC(C)(C)c1ccc(-c2nnc(N)o2)cc1,0,0.41806233,5090 -131005,COc1ccc(CC(=O)NCc2nn(-c3ccccc3)nc2C)cc1OC,0,0.32247186,7886 -131009,CSc1nsc(SC)c1C(=O)Nc1ccc(Cl)cc1,0,0.44889075,4449 -131047,Nc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1,0,0.61360925,1937 -131051,CC(C)(C)c1ccc(C(=O)Oc2ccccc2CCC(=O)O)cc1,0,0.42162192,5020 -131063,COc1ccc(/C=N/NC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1,0,0.57613194,2423 -131102,COc1cc(C(F)(F)F)c(C(=O)NCc2cc(Cl)cc(Cl)c2)cn1,0,0.5397001,2925 -131106,Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,0,0.22610205,12324 -131119,CC(C)C(=O)NNC(=O)c1cc2sccc2s1,0,0.2603194,10475 -131156,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccccc1,0,0.11162217,20407 -131192,Cc1ccc(CNC(=S)N(C)C)cc1,0,0.20062849,13892 -131243,N#Cc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.121450365,19648 -131247,COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1,0,0.20684491,13536 -131257,COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,0,0.21349683,13094 -131269,Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.19983242,13944 -131282,O=C(O)CC1(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1,0,0.16877727,16138 -131294,O=C1CSC(c2ccccc2)N1c1cccnc1,0,0.2271355,12264 -131306,CCOC(=O)Cc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1,0,0.1946552,14291 -131327,Cc1cccc(NC(=O)c2ccco2)c1C(=O)O,0,0.105647504,20846 -131387,O=C(O)/C=C/C(=O)NC1CCCCCCCCCCC1,0,0.12579644,19304 -131392,CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1,0,0.4968922,3599 -131416,COc1ccc(NC(=O)/C=C/C(=O)O)c([N+](=O)[O-])c1,0,0.2159655,12921 -131423,CCOC(=O)c1cnc(COc2ccccc2Cl)[nH]c1=O,0,0.302613,8611 -131428,Cc1cc(C(C)(C)C)cc(C)c1C(=O)O,0,0.27892935,9611 -131440,COC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)n1C,0,0.11162119,20408 -131460,CC(=O)Nc1nc(C)c(Oc2ccc(C)cc2)c(=O)[nH]1,0,0.3417821,7211 -131461,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)no1,0,0.43543047,4733 -131464,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3Cl)s2)no1,0,0.55611974,2669 -131477,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)n2)cc1,0,0.21170028,13217 -131485,O=C(CN1CCC(C(=O)O)CC1)Nc1ccccc1Oc1ccccc1,0,0.1454868,17886 -131487,Cc1nnsc1C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.29602477,8875 -131488,Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.2208548,12636 -131495,CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.39528155,5633 -131499,O=C(O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.25603253,10673 -131514,Cc1cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)nn1C(C)(C)C,0,0.16579518,16347 -131537,CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)CCC(=O)O)c1C,0,0.16173477,16663 -131550,O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1,0,0.16186614,16655 -131566,O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1,0,0.20038591,13908 -131568,COC(=O)c1cc(S(=O)(=O)Nc2nn(C)c3ccccc23)oc1C,0,0.2623372,10379 -131592,O=C(O)C(C(=O)O)=C1C2CC3CC(C2)CC1C3,0,0.14208975,18136 -131599,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.2636246,10309 -131625,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1,0,0.102996364,21023 -131639,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1c(F)cccc1Cl,0,0.4214085,5026 -131640,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2)cc1,0,0.15763055,16953 -131642,O=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12,0,0.11132926,20431 -131645,O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1,0,0.35492966,6810 -131674,CN(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.21034592,13311 -131740,CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2oc1=O,0,0.34825185,7008 -131746,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nccs1,0,0.16631252,16308 -131748,O=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccccc2)[nH]1,0,0.62425166,1830 -131758,N#CCC(=O)N/N=C/c1coc2ccccc2c1=O,0,0.3187231,8004 -131767,CNC(=S)NNC(=O)c1cccs1,0,0.16400783,16485 -131768,COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C,0,0.28772077,9203 -131782,N#Cc1cnc(Nc2ccc(F)cc2)nc1N,0,0.5185857,3251 -131830,C=CCNC(=S)NNC(=O)Cn1c(-c2ccccc2)cc(=O)n2ncnc12,0,0.20630305,13581 -131835,Cc1cc(N/N=C/c2ccncc2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.32851297,7651 -131856,N#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.24917412,11038 -131865,O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1ccccc1-2,0,0.6593759,1447 -131898,N/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)c1ccno1,0,0.13444313,18660 -131918,COC(C/C=C/[C@@H](O)COCc1ccccc1)OC,0,0.37730616,6149 -131934,O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(F)cc1F,0,0.58925134,2249 -131938,CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4ccccc43)C21,0,0.28103292,9492 -131977,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.6512039,1525 -132008,c1ccc(-c2nnc(C3CC(c4cccnc4)=NO3)o2)cc1,0,0.2794127,9581 -132020,C=CCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.23303466,11934 -132093,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1,0,0.17154694,15936 -132112,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.24283351,11403 -132118,Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])c1,0,0.2041544,13698 -132129,Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)c3cccc(Br)c3)cc2[N+](=O)[O-])c1,0,0.39221156,5722 -132144,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc2c(c1)OCO2,0,0.36059412,6640 -132176,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.43862948,4670 -132181,CCN(CC)CCC(c1ccc(OC)cc1)c1c(O)cc(OC)cc1OC,0,0.544764,2844 -132200,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC,0,0.40993524,5276 -132250,COC(=O)c1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1,0,0.5899575,2242 -132261,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.2992194,8759 -132264,COc1cc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.28699964,9235 -132266,C=CCN1C=CC(=O)CC1,0,0.17826721,15461 -132276,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1,0,0.33501077,7437 -132282,COc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.4435289,4582 -132286,COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1,0,0.7647663,629 -132295,CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC,0,0.50913036,3406 -132296,COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.18307056,15111 -132304,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc(N(C)C)cc1,0,0.2358712,11779 -132311,COc1ccc(SCCN2CCN(C)CCC2=O)cc1,0,0.2493412,11018 -132313,Cc1ccc(SCCN2CCN(CC(C)C)CCC2=O)cc1,0,0.24677083,11171 -132318,CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.48855382,3734 -132327,COc1ccc(C(CCN2CCOCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.45499644,4334 -132345,CCCN1CCC(=O)N(CCSc2ccc(C)cc2)CC1,0,0.21374036,13075 -132396,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)cc1Cl,0,0.6718908,1340 -132402,O=S(=O)(NCc1ccccc1)c1ccccc1Br,0,0.30763236,8424 -132423,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc(O)c12,0,0.76817167,598 -132428,C=CCC(COCc1ccccc1)NS(=O)(=O)c1ccccc1Br,0,0.3063661,8470 -132431,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1cccc(F)c1,0,0.16426095,16467 -132444,C=C1CCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21,0,0.15262803,17325 -132457,C=C1CCN([C@@H](C)C(=O)OCc2cccc(C)c2)S(=O)(=O)c2ccccc21,0,0.23185848,12005 -132459,C=C1CCN([C@@H](C)C(=O)NCc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21,0,0.21134982,13242 -132461,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccccc1Cl,0,0.71258086,1016 -132470,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1,1,0.32188028,7911 -132482,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.22493145,12391 -132489,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C,0,0.23364048,11903 -132497,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C,0,0.19014339,14620 -132501,CC(C)(C)N1CCC1CN,0,0.21169634,13218 -132528,CNCCCN1c2ccccc2CCc2ccccc21,0,0.37829205,6120 -132550,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,1,0.32744384,7696 -132569,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.2771306,9698 -132571,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)cc1,0,0.37818298,6123 -132577,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NC)cc1,0,0.29860497,8784 -132614,CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O,0,0.43217373,4795 -132621,OCC1O[C@H](OC2C(CO)O[C@@](O)(CO)C2O)C(O)C(O)C1O,0,0.36061803,6638 -132622,CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C,0,0.26995233,10046 -132632,CC[Hg]Sc1ccccc1C(=O)[O-],1,0.26092345,10452 -132652,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0,0.17091917,15968 -132664,NC(CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0,0.05767539,23158 -132667,NCC(O)CC(=O)O,0,0.11821063,19905 -132669,CC(=O)NCCCCCC(=O)O,0,0.069627255,22811 -132698,OCCSCCO,0,0.21569863,12937 -132708,Cc1cccc(C)c1NC(=O)C1CCCCN1C,0,0.08522762,22099 -132711,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0,0.2571895,10618 -132720,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1,0.31461337,8143 -132721,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0,0.5942054,2182 -132740,Cc1ncc([N+](=O)[O-])n1CC(C)O,0,0.17981695,15365 -132767,CC(N)Cc1ccc(O)cc1,0,0.21551558,12952 -132784,CC1CCC(C(C)C)C(=O)C1,0,0.26526126,10236 -132793,CC(CCC(=O)O)C1CCC2C3C(=O)C[C@@H]4CC(=O)CC[C@@]4(C)C3CC(=O)[C@]12C,0,0.25698185,10625 -132796,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,0,0.30869228,8382 -132816,OCC1OC([S-])[C@H](O)C(O)C1O,1,0.31299153,8205 -132823,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0,0.8807819,113 -132833,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,1,0.8116625,377 -132846,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0,0.21968451,12708 -132884,CC(C)CCCCCCc1ccc(O)cc1,1,0.58875525,2253 -132892,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,0,0.41946405,5059 -132895,COC(=O)c1ccccc1O,0,0.21159573,13227 -132905,C/C=C/c1ccc(O)c(OC)c1,0,0.5760462,2424 -132921,CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1,0,0.12800466,19142 -132931,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0,0.6748882,1319 -132937,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,0,0.57273203,2468 -132965,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.28246948,9419 -132989,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.29298735,8981 -133006,C[Si](C)(C)O[Si](C)(C)C,0,0.2098027,13335 -133022,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1,0,0.8505984,204 -133049,CCCCCCCCCCCCCCNCCO,0,0.50370663,3492 -133051,NC(C(=O)O)c1ccc(O)cc1,0,0.1912282,14535 -133053,COc1ccccc1OC(=O)Oc1ccccc1OC,0,0.2135926,13086 -133073,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,0,0.12222932,19596 -133082,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,0,0.30955276,8349 -133085,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,0,0.30631953,8474 -133142,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],1,0.3847859,5920 -133151,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.085424006,22086 -133158,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.12307214,19520 -133167,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0.3724354,6284 -133169,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,0,0.20758416,13488 -133176,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,1,0.67642874,1311 -133190,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0,0.14625794,17833 -133193,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.14572035,17874 -133197,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.3295994,7617 -133221,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,0,0.6364686,1688 -133227,CC(=O)OC1CC2CCC1(C)C2(C)C,0,0.21886423,12761 -133234,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,0,0.796624,447 -133243,Nc1ccc(N)cc1,0,0.2350999,11810 -133251,CCCCCCCCCCCCSCCOCCO,0,0.60795105,2008 -133258,Cc1c(I)c(=O)n(-c2ccccc2)n1C,0,0.21557558,12944 -133263,CCC1(c2ccccc2)CCC(=O)NC1=O,0,0.1019032,21097 -133276,NC(CSCC(=O)O)C(=O)O,0,0.13760145,18435 -133283,C[Se]CCC(N)C(=O)O,0,0.18643965,14891 -133284,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0,0.7295406,863 -133305,Nc1ccc(C(=O)O)c([O-])c1,0,0.09627604,21439 -133315,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0.11742612,19970 -133369,CC(O)C(O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,0,0.12026226,19721 -133370,CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,0,0.16664048,16286 -133374,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,0,0.5346166,2998 -133396,O=C(/C=C/c1cccc(F)c1)NC1CC1,0,0.21528682,12965 -133431,Nc1ncnc(Nc2ccccc2)n1,0,0.22505449,12384 -133437,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,0,0.48611543,3783 -133452,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0,0.7946182,460 -133496,O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1,0,0.8993439,75 -133506,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,0,0.32470694,7806 -133512,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0,0.26152495,10419 -133515,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,0,0.15317288,17274 -133523,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.09311724,21637 -133537,NCCCC(N)CC(=O)NC1CNC(=O)C(C2CC(O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O,0,0.30139554,8658 -133546,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0,0.08863985,21917 -133573,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,0,0.87114656,133 -133583,CCOC(=O)c1cccnc1,0,0.22421932,12432 -133600,O=C(OCc1ccccc1)c1cccnc1,0,0.22074294,12641 -133613,CCOc1ccc(NC(=O)CC(C)O)cc1,0,0.18192998,15209 -133626,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0,0.2291773,12155 -133636,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0,0.14814693,17684 -133665,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,0,0.40329126,5436 -133749,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.3078656,8410 -133755,O=C(Nc1ccccn1)c1cccnc1,0,0.20759347,13487 -133763,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1,0,0.13562123,18577 -133776,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.2341221,11874 -133784,Cc1cc(C)n(CCc2nc(-c3ccc(Cl)s3)cs2)n1,0,0.42476892,4940 -133786,COc1ccc(-n2nnnc2SC(C)C(N)=O)cc1,0,0.11982913,19757 -133799,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1,0,0.12963946,19003 -133816,CC(=O)NC(C)C(=O)OCC(=O)c1ccc(Cl)s1,0,0.16638812,16301 -133825,COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1,0,0.22273187,12517 -133864,Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,0,0.3578004,6732 -133922,Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1,0,0.5542964,2699 -133934,COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2,0,0.52013826,3223 -133939,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.13323036,18749 -133951,COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F,0,0.41786948,5095 -133953,Cc1ccc(Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1,0,0.1515171,17410 -133969,Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,0,0.40753454,5328 -133979,Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1,0,0.23946849,11592 -133984,Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3,0,0.39453566,5658 -133999,O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1,0,0.08849149,21929 -134048,N#Cc1cccc(NC(=O)COc2ccc(-n3ccnc3)cc2)c1,0,0.21138605,13239 -134057,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl,0,0.09541385,21489 -134071,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.35189232,6897 -134088,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC,0,0.2790811,9600 -134093,Cc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)no1,0,0.15525664,17132 -134102,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,0,0.1280839,19136 -134111,O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11623459,20052 -134136,CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.076531574,22508 -134161,Cc1cc(C)n2nc(SCC(=O)N(C(C)C)C(C)C)nc2n1,0,0.067469425,22889 -134197,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2cc(C)ccc2C)C1=O,0,0.053134333,23250 -134253,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.25146794,10908 -134288,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.09344602,21618 -134310,COC(=O)c1ccc(NCC(=O)c2ccccc2)cc1,0,0.2925517,9004 -134318,O=C(CCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14339982,18036 -134344,COc1ccc(C(=O)N=c2nc3ccccn3s2)cc1,0,0.37819254,6122 -134420,O=C(O)CNC(=O)c1ccc(OC(F)F)cc1,0,0.09213841,21700 -134477,Nc1nc(SCCOc2ccccc2)n[nH]1,0,0.14239271,18112 -134503,Cc1ccc(C)c(OCC(O)CN2C(C)CCCC2C)c1,0,0.27244565,9928 -134507,CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.50535375,3467 -134542,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.16951153,16079 -134554,O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccccc1,0,0.2671666,10156 -134588,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(CC(=O)O)C(=O)O)cc1,0,0.16031337,16767 -134611,CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.12128901,19657 -134622,COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1,0,0.15718773,16991 -134630,CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.06895815,22835 -134673,Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.06679791,22910 -134725,Cc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.09828006,21312 -134735,CCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.20640585,13570 -134770,Cc1nnc(Oc2ccccc2F)c2ccccc12,0,0.35231632,6879 -134778,CCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OCC)CC2)n1,0,0.06083464,23089 -134780,O=C(COc1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.15912458,16846 -134792,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.124200046,19427 -134909,CN1CCC(n2nccc2N)CC1,0,0.15581596,17087 -134918,CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)[nH]c2c1,0,0.1330752,18759 -134920,O=C(COc1ccc(F)cc1Br)NCc1ccccn1,0,0.16145918,16682 -134924,N=C1C(c2nc3ccccc3s2)=C(O)CN1CCCO,0,0.61975324,1874 -134935,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.12441121,19409 -134946,COc1ccccc1C1NC(=O)NC(C)=C1C(C)=O,0,0.2010528,13871 -135001,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1,0,0.11028237,20525 -135068,Cc1ccc(N=C2SCCCN2C(=O)c2ccco2)cc1Cl,0,0.50968814,3389 -135070,CC(=O)Nc1cccc2c1C(=O)NC2=O,0,0.2835396,9382 -135096,Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O,0,0.25128946,10919 -135204,COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.2032289,13738 -135207,O=C(O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.17380196,15775 -135230,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1,0,0.5667775,2538 -135239,O=C(/C=N/O)Nc1ccccc1,0,0.29840344,8793 -135249,CCC(C)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.51204634,3347 -135260,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)no2)cc1,0,0.26377004,10306 -135261,O=C(C(F)C(F)(F)F)N1CCN(c2ccccc2)CC1,0,0.14624976,17834 -135280,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1,0,0.25965947,10511 -135302,Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,0,0.12732047,19192 -135356,CCN(C(=O)COc1ncnc2ccc(Br)cc12)C1CCS(=O)(=O)C1,0,0.14895329,17611 -135362,CC1=CC(C)C(/C=N/n2cnnc2)C(C)C1,0,0.2277397,12227 -135382,CC(C)(C)NC(=O)NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.1352597,18610 -135384,Cc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,0,0.48809782,3743 -135390,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCO,0,0.20157294,13844 -135403,C=Cn1ccnc1P(=S)(c1ccc(N(C)C)cc1)c1nccn1C=C,0,0.6490601,1549 -135410,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.14588037,17865 -135474,CCc1ccc(NC(=O)C(C)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1,0,0.1417195,18163 -135480,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11363662,20262 -135493,CNC(=O)CSCCn1c(SCC(=O)NC)nc2ccccc2c1=O,0,0.12480082,19381 -135519,C=CCn1c(CC(=O)OC)csc1=Nc1ccc(C(C)=O)cc1,0,0.34931132,6972 -135542,Cc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1,0,0.12451967,19401 -135575,COc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1F,0,0.12230719,19592 -135593,O=C(CP(=O)(CO)CO)c1ccc(Cl)cc1,0,0.14698154,17784 -135600,CC1(C)CC(NS(=O)(=O)c2ccccc2)CC(C)(C)N1,0,0.16306902,16557 -135610,Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O,0,0.20813793,13449 -135620,O=C(COc1cccc2cccnc12)NCC(F)(F)F,0,0.24881351,11052 -135622,COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.3666135,6456 -135631,Cc1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1,0,0.12671004,19231 -135647,Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl,0,0.40864885,5296 -135678,COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.07868096,22416 -135731,CCc1nc2cc(C)nn2c2nc3ccccc3n12,0,0.32193592,7907 -135754,O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,0,0.12267615,19554 -135775,C=CCn1c(C)cc(C(=O)COC(=O)COc2ccccc2C#N)c1C,0,0.18736216,14817 -135785,CCSc1nnc2c(Cl)cc(Cl)cn12,0,0.24618627,11207 -135819,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.08586147,22063 -135831,CC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1,0,0.14005664,18261 -135848,COc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1,0,0.25248718,10846 -135861,O=C(COC(=O)c1ccco1)Nc1ccc(Br)cc1,0,0.10934002,20580 -135867,O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1,0,0.1861009,14915 -135892,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O,0,0.1159617,20072 -135902,Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C,0,0.2079834,13464 -135914,O=C(COC(=O)c1ccccn1)Nc1cc(Cl)ccc1Cl,0,0.13775365,18423 -135935,Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4)o3)c2n1,1,0.74538934,762 -135937,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)(C)CC)cc2)CC1,0,0.17018512,16023 -135954,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1,0,0.11890024,19850 -135955,Cc1csc(NC(=O)C2CCCO2)n1,0,0.27418536,9840 -135962,O=C(CSc1nnnn1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12101996,19681 -135972,CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccccc2)c1C,0,0.24591641,11224 -135979,O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl,0,0.112057686,20373 -135994,Cn1nnnc1SCC(=O)NC1CCCCC1,0,0.1153942,20115 -136004,Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,0,0.20543234,13625 -136010,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11252229,20336 -136030,C=CCN=C1SC(C)C(=O)N1S(=O)(=O)c1ccccc1,0,0.18171278,15227 -136033,CC1(c2ccccc2)NC(=O)N(CCOc2ccccc2)C1=O,0,0.27327502,9892 -136079,COc1ccc(OC)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.064287014,22985 -136089,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2C)c1C,0,0.18003315,15343 -136102,CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccn1,0,0.2479212,11104 -136125,O=C1c2ccccc2C(=O)N1c1ccccc1S(=O)C(F)(F)F,0,0.3884046,5826 -136128,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.3343771,7454 -136150,Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1,0,0.1430378,18060 -136160,CC(C)NC(=O)CSc1nncn1-c1ccccc1,0,0.16400754,16486 -136197,Cc1noc(C)c1CSc1nnc2cc(C)c3ccccc3n12,0,0.37014046,6348 -136214,CN(C(=O)CSc1nnc(-c2ccco2)o1)C1CCCCC1,0,0.11821827,19903 -136221,COc1cc(C2N=C(c3ccccc3)NO2)cc(Br)c1O,0,0.622371,1849 -136237,Cc1nn(CCO)c(C)c1Oc1ccccc1O,0,0.35709608,6751 -136334,CC1C=Cc2ccccc2N1C(=O)c1ccccc1,0,0.39646918,5605 -136363,Cc1cccc(NCC(=O)Nc2cccc(C)c2C)c1C,0,0.3497267,6963 -136370,CCOC(=O)c1cc(OCC(=O)NC(C)C(C)C)cc(C(=O)OCC)c1,0,0.1303084,18961 -136377,CC(CCc1ccccc1)NC(=O)COC(=O)C1=COCCO1,0,0.09753216,21360 -136405,CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1,0,0.2788489,9614 -136413,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3)CC2)cc1,0,0.05119505,23284 -136427,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O,0,0.18214348,15186 -136435,CC1Cc2ccccc2N1C(=O)COC(=O)C1=COCCO1,0,0.11493909,20153 -136443,CCOC(=O)C1CCCN(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)C1,0,0.13417016,18683 -136446,Cc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.390918,5756 -136471,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.09152119,21733 -136490,CCN(C(=O)COC(=O)c1cccnc1SC)C1CCS(=O)(=O)C1,0,0.07875831,22411 -136493,CC1CCCC(NC(=O)CSc2nccn2C)C1C,0,0.13084143,18927 -136502,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1,0,0.18202494,15193 -136511,O=C(c1ccccc1F)N1CCc2ccccc21,0,0.32077655,7944 -136540,CC1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.38201112,6011 -136683,C=C(C)CN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.5398979,2920 -136684,Cc1cccc(NC(=O)CNc2cc(C)ccc2C)c1,0,0.28545517,9294 -136716,Cc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1,0,0.1426419,18089 -136765,CCCCN(C)c1ncc(Cl)c(C(=O)O)n1,0,0.11247271,20343 -136808,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1,0,0.33338654,7489 -136809,COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F,0,0.14389302,18008 -136819,O=C(O)COc1ccc(Oc2ccccc2)cc1,0,0.2295093,12136 -136822,CC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C,0,0.32268256,7880 -136843,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20858118,13412 -136853,O=S(=O)(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1,0,0.5234181,3166 -136855,COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1O,0,0.33543992,7425 -136865,CCn1cc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccc(C)nc21,0,0.09099328,21766 -136874,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)no1,0,0.24773543,11115 -136886,CC(C)Cc1nnc(NC(=O)c2ccncc2)s1,0,0.13262716,18799 -136930,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.06578985,22945 -136932,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.15374067,17231 -136935,Cc1ccc2c(CC(=O)NCC3COc4ccccc4O3)coc2c1,0,0.44806126,4469 -136990,COC(=O)c1ccc(COc2ncnc3c(Cl)cc(Cl)cc23)o1,0,0.5967026,2159 -136992,CC(NC(=O)c1cncc(Br)c1)c1ccc(S(N)(=O)=O)cc1,0,0.2141043,13040 -137023,C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2,0,0.38408798,5946 -137034,CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)NC3=NCCS3)c2)CC1,0,0.28572017,9288 -137050,Cc1ccc(NC(=O)CSCC(=O)O)c(C)c1,0,0.11878334,19862 -137058,COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.30417606,8557 -137093,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,0,0.42743906,4886 -137109,COc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.20646909,13564 -137133,Cc1cc(C)c2nc(SCC#N)cc(C)c2c1,0,0.72644496,893 -137148,CN(C)S(=O)(=O)c1cccc(COC(=O)C2=COCCO2)c1,0,0.112093076,20367 -137155,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1,0,0.19529258,14253 -137185,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O,0,0.34075707,7242 -137193,Clc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.60436815,2053 -137211,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1n[nH]c(=O)c2ccccc12,0,0.43637848,4719 -137216,CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O,0,0.11481842,20164 -137245,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.11034419,20522 -137246,Cc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.35204068,6890 -137264,CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21,0,0.56677234,2539 -137286,Cc1n[nH]c(C)c1-c1nc2ccccc2[nH]1,0,0.44681737,4499 -137301,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CC2C=CC1C2,0,0.14158075,18167 -137307,CC(C)(C)NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.09606631,21453 -137329,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C,0,0.5313268,3039 -137347,CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N,0,0.29637766,8865 -137393,CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.10226201,21077 -137398,COc1cccc(NC2=CC(=O)CC(C)(C)C2)c1,0,0.21114154,13252 -137413,Cc1cc([P+](=O)O)c(C)n1-c1ccc(Br)cc1,0,0.45749184,4290 -137452,COc1ccc(CCNC2=NCCS2)cc1,0,0.21075346,13279 -137455,COc1ccc(-c2nc(C#N)c(NC(C)C)o2)cc1,0,0.45258418,4381 -137461,O=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1,0,0.15314502,17277 -137487,COC(=O)c1cccc(NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)c1,0,0.15037729,17498 -137494,CCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.082520775,22230 -137496,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,0,0.5297502,3068 -137499,O=C(NCc1cccs1)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.13794605,18406 -137510,CCCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.17297742,15846 -137519,O=C(O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.0972774,21378 -137536,O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.17919828,15404 -137551,CCn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.23366383,11897 -137607,CC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.2334099,11914 -137608,NC(=O)NC(Cc1ccccc1)C(=O)O,0,0.121367626,19655 -137630,COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O,0,0.22117522,12611 -137638,Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)c(C)c1,0,0.55445033,2694 -137654,CN1CCCC(OC(=O)c2cc(Br)ccc2Cl)C1,0,0.26343378,10320 -137698,CCCn1nc(C(=O)NCc2ccccn2)c2ccccc2c1=O,0,0.19210057,14463 -137718,Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1,1,0.3285681,7649 -137741,CCN(CC)c1ccc(C(=O)OCC(=O)c2ccco2)cc1,0,0.41098154,5250 -137759,CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl,0,0.223525,12474 -137798,COC(=O)c1sc(NC(=O)c2ccco2)nc1C,0,0.3403779,7261 -137836,NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.06758791,22886 -137843,C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2COC,0,0.33770236,7345 -137885,CCOC(=O)CCCNC(=O)COC(=O)c1cccc(C)c1O,0,0.07979432,22356 -137886,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2cc(F)ccc2c1Cl,0,0.3743546,6227 -137887,O=C(Cn1c(=O)oc2ccccc21)c1ccccc1,0,0.2481578,11087 -137903,CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1,0,0.13526562,18609 -137904,CC1(C)CSC(Nc2ccc(F)c(Cl)c2)=N1,0,0.2089783,13389 -137905,O=C(O)c1cc(-c2cccnc2)nn1-c1ccccn1,0,0.13566941,18572 -137913,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.32781017,7680 -137925,COC(=O)c1ccc(CSc2nnc3c(Cl)cc(Cl)cn23)o1,0,0.25835204,10563 -137941,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccccc2Cl)CC1,0,0.30002743,8724 -137948,CCC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1,0,0.20295684,13758 -137977,CC(C)=CC(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.17013632,16027 -137985,COc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.11090519,20466 -137996,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.351853,6898 -138064,COc1ccc(CNC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1,0,0.28427008,9348 -138076,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Br)cc1,0,0.2995157,8744 -138078,CC1CN=C(NC2CCCCC2C)S1,0,0.25530294,10707 -138083,CCOC(=O)NC(c1ccccc1)C1CCCCC1=O,0,0.12218844,19601 -138101,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nccs1,0,0.11593252,20075 -138102,COC(=O)c1ccc(CSc2nnc3ccccn23)o1,0,0.14447609,17954 -138164,COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1OC,0,0.43926984,4655 -138167,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1,0,0.09037017,21810 -138168,COCCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc21,0,0.63993156,1651 -138195,O=C(COC(=O)c1ccc2c(c1)OCO2)NC1CCS(=O)(=O)C1,0,0.0590592,23126 -138208,Cc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1,0,0.19223283,14453 -138235,CCOC(=O)Cc1csc(SCc2nc3ccccc3c(=O)[nH]2)n1,0,0.2291192,12159 -138241,CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.1796259,15380 -138260,CCc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1,0,0.5517111,2738 -138270,CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O,0,0.43654856,4717 -138299,Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.08575789,22071 -138363,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,0,0.2422416,11430 -138392,O=C(O)Cn1c(-c2cscn2)nc2ccccc21,0,0.22390199,12451 -138398,CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.19940619,13977 -138419,COc1ccc2nc(NC(=O)CN3CCN(C)CC3)sc2c1,0,0.31134176,8272 -138423,COc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1,0,0.17757107,15499 -138459,COC(=O)c1cc(NC(=O)CN2CCOCC2)cc(C(=O)OC)c1,0,0.102781504,21035 -138472,Cn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccncc1,0,0.22051886,12659 -138486,Cc1ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc2c1,0,0.14177157,18159 -138544,N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21,0,0.11920987,19815 -138554,Cc1ccsc1C(=O)OCC(=O)NCC1CCCO1,0,0.08201123,22257 -138556,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.085513756,22083 -138560,CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O,0,0.25904027,10535 -138562,Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1,0,0.11887598,19854 -138569,Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1,0,0.35077733,6936 -138575,CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)=C(O)C1,0,0.39083102,5758 -138583,CCCCC(O)(C(NC=O)C(=O)OC)C(F)(F)F,0,0.330958,7569 -138615,O=C(CNCCO)NC12CC3CC(CC(C3)C1)C2,0,0.21420892,13038 -138620,CCOC(=O)NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.12870325,19092 -138625,O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1314576,18879 -138641,COc1cccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)c1,0,0.16564181,16358 -138649,CCCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.35132065,6921 -138651,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)OCc1ccccc1,0,0.21147048,13235 -138656,O=C(C1CCCC1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.17907904,15414 -138660,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1,0,0.1512297,17427 -138670,CCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,0,0.30122826,8669 -138675,CC(C)CCNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.098846324,21284 -138685,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc(OC)c1,0,0.15218215,17359 -138688,Cc1ccc(-n2c(=O)cc(N3CCc4ccccc4C3)[nH]c2=O)cc1,0,0.31212416,8238 -138732,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1,0,0.5278475,3097 -138784,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc(OC)c1OC,0,0.08427517,22148 -138788,CC(NC(=O)c1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.08015825,22335 -138792,CC(C)NC(=O)c1cc(-c2ccco2)on1,0,0.26053935,10467 -138807,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.25194082,10875 -138814,CSc1nccn1CC(=O)Nc1ccc(F)cc1,0,0.08196158,22260 -138843,Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3)c2N)c1,0,0.35149747,6913 -138862,CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1,0,0.35909712,6695 -138867,CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1,0,0.6178304,1887 -138876,CCOC(=O)c1[nH]c(C(=O)O)c(CCC(=O)OC)c1C,0,0.066427566,22926 -138890,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)cc1,0,0.1705497,15990 -138894,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.07114288,22756 -138901,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.12409765,19435 -138906,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.075113356,22583 -138919,Cc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1,0,0.12774703,19161 -138928,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C,0,0.16066305,16747 -138961,COc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.47616655,3947 -138979,CC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(C)c3)nc2N1,0,0.38388604,5956 -139006,CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC,0,0.13816996,18393 -139011,COc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)c(OC)c1,0,0.12119622,19664 -139013,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1,0,0.119084045,19826 -139023,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.06844107,22857 -139026,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(CC)c2ccccc2)C1,0,0.22882302,12173 -139031,CCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O,0,0.5460607,2827 -139047,COc1cc(CO)cc(-c2cc(CO)cc(OC)c2OC)c1OC,0,0.7145961,996 -139053,CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1,0,0.18059963,15298 -139067,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1F,0,0.18991238,14631 -139077,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.10792176,20683 -139078,CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1,0,0.5062154,3452 -139107,COc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)c(OC)c1,0,0.3583568,6719 -139113,COc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1,0,0.32287174,7871 -139128,CC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1,0,0.2598907,10502 -139129,Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1C,0,0.18352778,15089 -139168,COc1ccc(CNC(=O)CCc2nc(-c3ccccc3F)no2)c(OC)c1,0,0.18633735,14904 -139169,CCC(C)NCC(O)COCc1ccc(Cl)cc1,0,0.17244264,15881 -139189,CSc1snc(SCC(N)=O)c1C#N,0,0.25860742,10556 -139193,COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.12966068,19001 -139202,Cc1nc2sc(C(c3ccco3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.53904533,2937 -139207,CCC(Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)O,0,0.12858142,19100 -139219,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.12415422,19431 -139266,O=C(O)c1c[nH]ccc1=O,0,0.07347294,22665 -139267,COc1ccc(C2N(C(=O)CN3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.19798721,14066 -139269,COc1cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O,1,0.8820758,110 -139272,O=C(O)CCS(=O)(=O)Cc1ccccc1F,0,0.1391155,18327 -139297,COc1cccc(C2CC(c3ccccc3Cl)n3nnnc3N2)c1,0,0.32068762,7947 -139301,COc1ccc(-c2ccc(C(=S)N3CCN(C(C)=O)CC3)o2)cc1,0,0.21957684,12719 -139303,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.18306682,15112 -139308,O=c1ccc(Br)c[nH]1,0,0.22524571,12373 -139317,CCOc1ccc(CCNC(=O)CCn2cccc2)cc1OCC,0,0.1289885,19067 -139411,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccco2)C1,0,0.35731426,6741 -139416,COC(=O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S,0,0.35424548,6835 -139427,Cc1ccccc1-c1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1,0,0.6454807,1589 -139451,Cc1nc2nc(C)c(CCC(=O)NCc3ccc4c(c3)OCO4)c(C)n2n1,0,0.18773116,14790 -139455,CCCc1[nH]nc2c1C(c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C(C#N)=C(N)O2,0,0.17019466,16021 -139465,O=C1C2CCCN2C(c2ccc(Cl)c(Cl)c2)N1c1ccccn1,0,0.5229247,3176 -139482,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1,0,0.14795244,17701 -139500,COc1cc(-c2nnc(SCC(=O)c3ccccc3)o2)cc(OC)c1OC,0,0.4152265,5156 -139508,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.18796256,14771 -139537,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1,0,0.21961938,12715 -139546,CCOC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2OC)nn1,0,0.2091884,13378 -139564,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1,0,0.13421331,18679 -139597,Cc1ccccc1-c1nc(CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c(C)o1,0,0.13364923,18716 -139634,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.22815253,12205 -139637,CC(C)c1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.27904698,9603 -139652,CCOC(=O)N1CCC2(CC1)CC(=O)c1c(ccc3oc(C(=O)O)c(C)c13)O2,0,0.07803791,22442 -139653,Cc1ccc(CCN2CC(C(=O)NCCN3CCCCCC3)CC2=O)cc1,0,0.12239274,19584 -139662,COc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1,0,0.14370377,18015 -139675,CCOc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)SCC3)cc1,0,0.12394162,19451 -139692,Cc1cc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cnc2s1,0,0.19292185,14414 -139701,O=C(CSc1c[nH]c2ccccc12)N1CCOCC1,0,0.11587333,20077 -139707,CCOC1(C(F)(F)F)NC(=O)N(Cc2ccc(OC)cc2)C1=O,0,0.17317405,15824 -139714,Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1,0,0.2795528,9574 -139716,CCOCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.12773232,19163 -139727,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(CC)c3ccccc23)CC1,0,0.051360235,23282 -139740,COc1ccc(NC(=O)Cn2cccc2)cc1Cl,0,0.19770844,14081 -139753,COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCOC(C)C)c2C)CC1C,0,0.55622584,2666 -139757,CCCn1c(=N)n(CC(=O)OCC)c2ccccc21,0,0.25398126,10767 -139764,COc1ccc(OC)c(N=Cc2c(O)[nH]c3ccccc23)c1,0,0.7401946,797 -139793,COc1cc(C(=O)NCCC(=O)NCCCN2CCCCC2C)cc(OC)c1OC,0,0.0920451,21704 -139794,CC1CCCC(C)N1C(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.32611158,7746 -139802,COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.11982348,19758 -139815,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1,0,0.30783337,8412 -139826,O=C(C1CCCO1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.25171098,10890 -139827,Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)o1,0,0.7332518,840 -139840,O=C(O)c1ccc2c(c1)ncn2C1CCCCCC1,0,0.14924188,17579 -139852,O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14233698,18118 -139908,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)ccc21,0,0.14248882,18102 -139913,CCc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.21940306,12731 -139934,Cc1nc2c(nnn2Cc2ccccc2)c(=O)n1-c1ccccc1,0,0.31689826,8059 -139944,Cc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.14584869,17866 -139947,COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1,0,0.38692456,5864 -139957,CCN(CC)c1nc(C#N)nc(N(CC)CC)n1,0,0.28030768,9532 -139959,CC(C)Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.20003067,13931 -139976,CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1,0.10464188,20920 -139994,S=c1[nH]nc(-c2cccc(Br)c2)o1,0,0.2596188,10514 -139995,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCC2)o1,0,0.106593125,20765 -140008,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2cccnc2)C1,0,0.3260298,7751 -140020,Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.5504642,2760 -140027,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(C)cc2)c1=O,0,0.25768566,10595 -140037,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nccs1,0,0.15251036,17335 -140041,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.14873914,17636 -140083,CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.25059876,10949 -140128,O=C(Nc1ccccc1)N(Cc1cccnc1)Cc1ccco1,0,0.1791218,15412 -140136,CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1,0,0.13452198,18657 -140149,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccn2)CC1,0,0.26413515,10286 -140151,CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1,0,0.50069356,3546 -140159,Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.49008772,3718 -140164,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1,0,0.4300138,4837 -140171,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.12345885,19495 -140202,Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)N3CCOCC3)cc21,0,0.11907228,19830 -140206,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.13213803,18828 -140210,CC1CCCCN1CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.12403582,19440 -140211,O=C1CSC(c2ccccn2)N1c1ccccc1,0,0.2397733,11573 -140216,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.13497162,18623 -140226,C/C(O)=C(/N=O)C(=O)Nc1ccccc1,0,0.17060731,15985 -140227,Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)no1,0,0.36352524,6554 -140253,COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1,0,0.34181935,7210 -140260,C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1,0,0.26641685,10190 -140274,CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.1443471,17963 -140279,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O,0,0.18688042,14857 -140289,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC,0,0.48653445,3774 -140318,Cc1cccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1,0,0.55642146,2663 -140326,COc1ccc(OC)c(-n2cnc3cc(C(=O)NCCCN4CCOCC4)ccc32)c1,0,0.3344258,7453 -140333,N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1,0,0.6459159,1584 -140334,Cc1cccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c1,0,0.324437,7812 -140339,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.08490098,22116 -140342,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OCC,0,0.4663457,4137 -140346,Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1,0,0.07471322,22603 -140369,CCN(CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1,0,0.11890768,19849 -140384,CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1ccccc1,0,0.14034994,18240 -140388,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2Cl)n1,0,0.124415785,19408 -140391,Cc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.08498064,22110 -140414,CC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1,0,0.094607204,21549 -140431,CCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.19804662,14064 -140441,COc1ccccc1CN1CCCC(C(=O)N(C)Cc2ccccc2)C1,0,0.24161355,11461 -140443,COc1ccccc1N(CN1CCCC1=O)C(=O)c1ccccc1F,0,0.14007121,18259 -140451,COc1ccc(C2=NOC(C(=O)N3CCOCC3)C2)cc1OC,0,0.11397726,20234 -140470,COc1ccc(NC(C)=O)cc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.24013568,11557 -140484,COc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.10606609,20807 -140497,COc1ccc(NC(=O)C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)cc1OC,0,0.58654255,2288 -140525,CC(NC(=O)c1cccs1)C(c1cccs1)N1CCOCC1,0,0.12150421,19644 -140534,CC1CCCCN1c1nnc(N)s1,0,0.14973238,17554 -140558,CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.12784657,19153 -140572,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)cc1,0,0.10599084,20816 -140582,CC(=O)c1cc2cc(O)ccc2o1,0,0.27346987,9879 -140586,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.15598407,17072 -140597,[O-]/[N+](=C/c1ccc(F)cc1)c1ccccc1,0,0.4536106,4359 -140611,O=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.16934714,16090 -140618,CCOC(=O)CSC1=NC(=O)CS1,1,0.10272043,21039 -140640,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.12650223,19248 -140646,COC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1,0,0.42800644,4870 -140659,Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.13331805,18741 -140677,O=C(O)c1cccc(-n2cccc2/C=N/O)c1,0,0.1701729,16025 -140686,CCCCNS(=O)(=O)c1ccc(OC)c2ncccc12,0,0.19815966,14055 -140709,O=c1cc(C2CCNCC2)[nH][nH]1,0,0.21945386,12728 -140725,O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(Cl)cc1,0,0.16182023,16659 -140727,CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1,0,0.31064013,8294 -140760,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc(C)c3)nn21,0,0.23167671,12016 -140765,CCOc1ccc(OCC)c(NC(=O)Cn2cccc2)c1,0,0.19585577,14209 -140783,COc1cccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c1,0,0.19097061,14554 -140792,CC(C)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.34140074,7224 -140798,COc1cc(C)c(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)cc1C,0,0.21581806,12930 -140806,Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)o1,0,0.32941714,7630 -140820,CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.19583043,14211 -140829,CCn1cc(CNC(=O)CCc2ccc(OC)cc2)cn1,0,0.17052385,15995 -140839,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC,0,0.078279786,22429 -140848,CCCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.24925739,11029 -140870,CCc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.39025,5772 -140890,COc1cccc(C2=NOC(C(=O)NC(C)C)C2)c1,0,0.33409515,7467 -140898,Cc1cc2c(cc(C(=O)O)n2C)s1,0,0.13097548,18915 -140909,COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.3103612,8310 -140939,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.16064084,16748 -140942,CC1Cc2nc(SCC(=O)NC3CCCCC3)n(C)c(=O)c2S1,0,0.13152124,18874 -140980,Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2nc(C)nc2n1,0,0.20708248,13521 -140985,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.09501035,21520 -140986,C=CCN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.5891185,2251 -140987,NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.11832489,19896 -141048,COc1ccccc1CNC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.073203854,22680 -141059,CCn1c(C)csc1=NC(=O)c1ccccc1O,0,0.33682936,7374 -141064,COc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1,0,0.17350072,15803 -141093,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1,0,0.25998566,10493 -141101,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1,0,0.07651786,22509 -141117,O=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.118922845,19845 -141144,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC2(CC1)OCCO2,0,0.12111862,19672 -141155,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,0,0.12093527,19687 -141167,COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c1,0,0.11055156,20496 -141186,COc1ccc(OC)c(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.12980352,18995 -141233,COc1ccc(OCc2cccc(C(=O)O)c2)cc1,0,0.20625101,13583 -141238,CCOC(=O)Cn1c(N)c(C(=O)OC)sc1=S,0,0.20858009,13413 -141263,COc1cccc(OC)c1OCC(O)CN1CCN(c2ccccc2)CC1,0,0.3989377,5548 -141269,CCc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1,0,0.15142882,17416 -141310,O=C(NCCN1CCOCC1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.07944787,22372 -141332,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.23885499,11623 -141349,O=C(O)CC(c1ccccc1)n1cnnn1,0,0.18888386,14698 -141355,CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1cccc(OC)c1,0,0.19558698,14229 -141373,COc1ccccc1N1C(N)=NC(N)=NC1(C)C,0,0.28962195,9118 -141379,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCC(C)C2)cc1,0,0.07769847,22456 -141392,C=CCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.28926176,9135 -141467,Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.22165036,12581 -141468,COC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.12494894,19368 -141471,CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,0,0.35438177,6831 -141492,O=C(O)CCC(=O)N1CCN(c2ccccn2)CC1,0,0.089041844,21887 -141502,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1,0,0.16553444,16369 -141506,COc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.18925495,14669 -141521,CN(C(=O)CSc1ncccc1C(=O)O)c1ccccc1,0,0.078323774,22428 -141536,O=C(Cn1cccc1)Nc1ccc(F)cc1F,0,0.13670446,18500 -141541,COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1,0,0.6858527,1234 -141559,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(F)cc2)cc1,0,0.26868382,10097 -141586,COc1ccc(-c2nnc3ccc(SCC(N)=O)nn23)cc1OC,0,0.0750479,22589 -141611,Cc1ccccc1-c1nnc(SCc2ccccc2F)o1,0,0.25245652,10849 -141621,O=C(c1cc(-c2cccs2)on1)N1CCCCC1,0,0.27230507,9939 -141629,COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC,0,0.08781463,21963 -141631,O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2,0,0.6755292,1317 -141635,CCOC(=O)C(CC)Sc1ncnc2nc[nH]c12,0,0.19944568,13972 -141653,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.06563153,22952 -141658,CCOc1ccc(C(F)(F)F)cc1NC(C)=O,0,0.19632956,14177 -141664,COc1ccc(OC)c(-n2cnc3cc(C(=O)O)ccc32)c1,0,0.18194774,15204 -141665,COc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1,0,0.108906955,20607 -141683,CCOC(=O)C1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1,0,0.091293335,21744 -141696,CCOc1ccc(OCC)c(NC(=O)CCn2cccc2)c1,0,0.18740404,14812 -141697,COc1ccc(C(C(=O)OC(C)CN(C)C)c2ccccc2)cc1,0,0.45471862,4340 -141760,CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21,0,0.14692809,17792 -141766,CCCN1CCN(CCCNC(=O)C2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1,0,0.21564202,12941 -141774,CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N,0,0.5802982,2357 -141778,CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.32281652,7875 -141785,NCCCCCNC(=O)/C=N\O,0,0.20132452,13859 -141842,CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.056245357,23189 -141884,CC(NC(=O)C(C)(C)C)c1nc2ccccc2n1C,0,0.22100572,12625 -141889,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.11648829,20027 -141922,CCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.23657694,11736 -141929,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1Cl,0,0.14868473,17639 -141946,COc1cccc(-c2cc(C(=O)NCCN3CCOCC3)no2)c1,0,0.24295887,11392 -141947,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccccc2Cl)CC1,0,0.10486035,20907 -141953,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccco3)c2c1C,0,0.7151268,991 -141959,CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2ccc(CC)cc2)CC1,0,0.09344012,21619 -141962,Cc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)CO2,0,0.094190456,21571 -141968,CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1,0,0.46567553,4147 -141996,CCOc1cc(C#N)c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1OCC,0,0.5229975,3174 -142002,CCOC(=O)N1CCC(c2nc(C)sc2C(=O)O)CC1,0,0.03770319,23397 -142003,COc1cc(-c2nc(Cc3ccccc3Cl)no2)cc(OC)c1OC,0,0.6363092,1691 -142009,Cc1c(C(=O)Nc2ccc(C(=O)O)cc2)cnn1C,0,0.078411,22427 -142025,COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1OC,0,0.32015795,7959 -142051,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(C)Cc1ccccc1,0,0.13926591,18316 -142054,COC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.089000605,21891 -142057,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.16656615,16291 -142070,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccccc1,0,0.18755247,14802 -142083,COc1ccc(NC(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1,0,0.3809225,6045 -142084,CCN=C(Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.35306883,6860 -142085,CC(CCc1ccccc1)NC(=O)CN1CCN(Cc2ccccc2)C1=O,0,0.20170228,13841 -142092,COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.07546567,22566 -142096,COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1,0,0.22603492,12328 -142108,CCOc1ccc(-c2noc(=O)[nH]2)cc1,0,0.23340283,11915 -142121,CCn1cc(C2=NCC(C)O2)c2ccccc21,0,0.24789083,11106 -142128,COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1OC,0,0.59947795,2120 -142132,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccccc3)cc12,0,0.24463652,11290 -142139,O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1969616,14127 -142144,COc1cc(NC(=O)C2CC(c3cccc(OC)c3OC)=NO2)cc(OC)c1OC,1,0.59098744,2228 -142153,NC(CC(=O)O)c1cccc(OCc2ccccc2)c1,0,0.24196953,11443 -142163,CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cccc2nsnc12,0,0.12393469,19452 -142174,O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCC1,0,0.14173281,18162 -142189,CCOC(=O)C(C)(C)Sc1ncnc2nc[nH]c12,0,0.22988912,12112 -142195,COC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.14447777,17953 -142199,O=C(O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.11752225,19959 -142202,O=C(Oc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.41673288,5120 -142212,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1,0,0.09127765,21746 -142218,CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1C,0,0.20308366,13748 -142228,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,1,0.3335555,7483 -142229,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1OC,0,0.13925873,18319 -142240,CCOC(=O)N1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1,0,0.08073846,22311 -142245,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)s1,0,0.17858711,15443 -142255,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.1392913,18313 -142263,CCC(C(=O)N1CCc2ccccc2C1)n1nc(C)n2c(cc3occc32)c1=O,0,0.13884203,18347 -142300,CC(C)OCCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.1161314,20062 -142307,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)N1CCC2(CC1)OCCO2,0,0.11768685,19946 -142316,O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CCOCC1,0,0.06813735,22866 -142325,COCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.4155533,5147 -142341,CC(C(=O)NCc1cccs1)n1cccc1,0,0.18470438,15024 -142344,CC(NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.16666561,16284 -142392,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.13952543,18303 -142396,CCC(C)NC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.14825837,17673 -142400,COc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1,0,0.1566762,17023 -142417,CC(C)OCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.46840537,4099 -142427,CCOc1ccc(OC(=O)c2cccnc2)cc1,0,0.2805579,9521 -142486,CCn1c(N)c(C(=O)NC)sc1=S,0,0.20098107,13876 -142515,COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1,0,0.16764317,16217 -142544,COc1cccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1,0,0.57461673,2445 -142558,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1,0,0.0929567,21646 -142559,COc1cc2c(cc1OC)C(C(=O)O)C(c1cccc(Cl)c1)N(C)C2=O,0,0.31013593,8323 -142583,O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccccc2Cl)CC1,1,0.27789083,9652 -142595,O=C1NC(=O)C(CC(=O)N(c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.078888215,22406 -142607,CCCNC(=O)c1cc(-c2ccco2)on1,0,0.21925572,12739 -142637,O=C(Nc1ccc(Br)cc1F)c1sccc1-n1cccc1,0,0.36202833,6603 -142647,C=CCn1c(N)c(C(=O)Nc2ccccc2OC)sc1=S,0,0.30063462,8697 -142699,COc1ccc(C2=NOC(C(=O)NC(C)C)C2)cc1,0,0.323126,7858 -142703,COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)cc1OC,0,0.40422958,5410 -142705,c1cc(-c2nn[nH]n2)ccc1CN1CCCCC1,0,0.1346755,18644 -142708,CCCN(CCC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.21037468,13306 -142721,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1,0,0.17073078,15979 -142726,CCCCOc1ccccc1NC(=O)CSc1nnnn1C(C)(C)C,0,0.1488642,17621 -142728,O=C(NCC1CCCO1)c1csc2c1CCCC2,0,0.26348338,10317 -142736,CC(C)OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1,0,0.29505354,8905 -142757,COc1cccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1OC,0,0.69896066,1128 -142760,CCN1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.5029851,3505 -142771,CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1,0,0.12503992,19360 -142811,COCC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1,0,0.18270321,15140 -142855,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCCC1,0,0.115510456,20111 -142871,CSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.18773492,14788 -142881,CCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1OCC,0,0.18281071,15129 -142897,N#CCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1,0,0.09855016,21294 -142904,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1,0,0.0952739,21499 -142924,COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2Br)n1,0,0.29477477,8915 -142953,CC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.1774183,15515 -142958,CCn1cc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c(C)n1,0,0.26874945,10092 -142968,CCOC(=O)CCn1nc(-c2ccc(Cl)cc2)cc1N,0,0.31386498,8172 -142971,COc1ccc(N=C2SCC(=O)N2c2ccc(OC)cc2)cc1,0,0.5963836,2163 -142984,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.3254833,7779 -142993,COc1ccc2nc3sc(C(=O)N4CCN(C)CC4)cc3cc2c1,0,0.63695145,1686 -142998,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2cnccn2)cc1,0,0.13526745,18608 -143004,CCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1,0,0.16983512,16057 -143021,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.29620337,8868 -143028,COc1ccc2c(c1)CCc1c(C(=O)NCCc3ccc(OC)c(OC)c3)noc1-2,0,0.26650968,10185 -143033,O=C1c2ccccc2C(O)N1Cc1ccccc1,0,0.3830602,5982 -143090,COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1,0,0.3993998,5537 -143102,COC(=O)N1CC(=O)N(OC)C1c1ccc(Cl)cc1Cl,0,0.17818317,15468 -143113,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.15969208,16804 -143121,COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1,0,0.18679473,14862 -143130,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1OC,0,0.13925873,18320 -143167,Cc1ccc(NC(=O)Cn2cccc2)cc1C,0,0.15891822,16856 -143198,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.34389758,7144 -143240,CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1,0,0.2686988,10095 -143254,O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1,0,0.14796971,17698 -143265,CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1,1,0.7289444,868 -143288,COC(=O)Nc1cc(C)nc2ccccc12,0,0.2380445,11665 -143296,CCOC(=O)c1sc(=S)n(C)c1N,0,0.18994088,14629 -143309,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1,0,0.5071862,3438 -143320,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.06422477,22987 -143364,CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3=C(C)C)C2C1=O,0,0.27484462,9808 -143365,CCCOc1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.3926396,5709 -143392,COc1ccc(O)c(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1,0,0.2539496,10769 -143397,COc1ccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC,0,0.24514669,11261 -143404,COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1,0,0.41155708,5238 -143409,CCOC(=O)C1SC2(C(F)F)CC1(O)c1c(c(OC)c3occc3c1OC)O2,0,0.44809604,4466 -143412,Cc1cc(C)n2nc(SCC(=O)NCc3ccco3)nc2n1,0,0.0719405,22727 -143413,Nc1ccccc1OCCOCCOc1ccccc1N,0,0.41001603,5273 -143414,CC(/C=N/O)Cc1ccc2c(c1)OCO2,0,0.1966365,14152 -143447,O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)cc1,0,0.37639952,6173 -143468,O=C(CCc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.30329296,8591 -143481,O=C(NCc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15383676,17223 -143488,COc1ccc(CNC(C)C2COc3ccccc3O2)c(OC)c1,0,0.41558623,5144 -143526,CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1,0,0.16636784,16304 -143538,COc1nc(OC/C(N)=N/O)nc(N2CCOCC2)n1,0,0.16982298,16058 -143563,CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.10538344,20865 -143583,CCC(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.14062896,18222 -143613,COCCn1c(=NC(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21,0,0.1855953,14947 -143638,CCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.14184901,18155 -143645,Cc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1,0,0.19199961,14473 -143665,CCS(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1,0,0.18574552,14941 -143669,CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09167775,21724 -143696,CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.3151719,8124 -143732,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1Cl,0,0.2387298,11631 -143742,CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1,0,0.36479798,6506 -143758,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccccc3)cn12,0,0.60135984,2092 -143780,O=C(CCN1C(=O)COc2ccccc21)NCc1ccco1,0,0.12192336,19618 -143785,COCCNc1ncnc2nc[nH]c12,0,0.1585135,16887 -143830,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)no1,0,0.553978,2704 -143840,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,0,0.5359751,2982 -143849,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1,0,0.12786312,19152 -143852,CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1,0,0.25737298,10610 -143864,O=C(COc1ccccc1O)Nc1ccc(Cl)cc1,0,0.35259733,6871 -143880,OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1,0,0.3593257,6686 -143895,CCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16112246,16710 -143926,COc1ccccc1CNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.09781853,21341 -143941,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.24283065,11404 -143957,Cc1oc2ccc(OCC(N)=O)cc2c1C(=O)OC(C)C,0,0.24478455,11281 -143972,CCOC(=O)N1CCN(C(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.1427128,18083 -143977,N#CCCn1nnc2ccccc21,0,0.12516275,19351 -143986,CC12CC(NC(=O)N1Cc1ccccc1)c1ccccc1O2,0,0.26672256,10178 -143992,COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1,0,0.10358524,20986 -144031,Cn1cccc1CNC(=O)Nc1ccc(Cl)cc1,0,0.13278307,18785 -144040,O=C(c1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.32028782,7957 -144043,Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.2765306,9727 -144044,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C)cc1,0,0.085036546,22107 -144047,COc1cccc(OC)c1OCCCCCc1c(C)n[nH]c1C,0,0.3829345,5987 -144115,CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1,0,0.6798339,1279 -144117,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)c1,0,0.18201421,15195 -144139,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.13772249,18426 -144145,O=C(c1c[nH]c(=O)n(-c2ccccc2)c1=O)N1CCc2ccccc21,0,0.34107497,7235 -144170,COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.10067596,21179 -144214,COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCN(C)CC2)c1,0,0.07662005,22503 -144225,CCOC(=O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2,0,0.14645992,17817 -144228,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCc4ccccc4)C3)sc2n1,0,0.2328314,11948 -144230,CN(C)C(=O)N1CCCC(C(=O)NCc2cccs2)C1,0,0.08916789,21878 -144288,CCN(CCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,0,0.27637327,9733 -144292,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,0,0.15029277,17502 -144298,COc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1,0,0.7234175,918 -144317,O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1,0,0.32324597,7853 -144320,CCOc1cc(C#N)c(NC(=O)Cn2nnc3ccccc32)cc1OCC,0,0.45123416,4404 -144351,CCCS(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,0,0.103683665,20978 -144369,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.1365261,18516 -144401,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1,0,0.1833767,15094 -144402,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)c(OC)c1,0,0.10801248,20673 -144421,Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1,0,0.10782283,20689 -144444,COc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2cccs2)c2ccccc2)CC1,0,0.32772264,7687 -144500,O=C(c1cccc(F)c1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.27122504,9985 -144510,O=S(=O)(NCC1CCCO1)c1cc(Br)c(Br)s1,0,0.19681026,14136 -144539,CCC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.37323785,6261 -144553,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.25441736,10741 -144555,CC(NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.24481045,11279 -144558,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.13044041,18953 -144560,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C,0,0.08364118,22178 -144575,CCN(CC)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c(C)c1,0,0.47066608,4051 -144586,COCCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.19308297,14399 -144626,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c(C)c1,0,0.40705052,5344 -144653,Cc1noc(C(=O)Nc2ccccc2C(F)(F)F)c1Cl,0,0.31201944,8245 -144661,COc1ccccc1-c1cc(C(=O)Nc2cc(C)on2)no1,0,0.5463945,2819 -144665,Cc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.15864061,16879 -144677,O=C(CCC1CCCCC1=O)c1ccccc1,0,0.42445725,4945 -144682,CCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.12151674,19643 -144736,Nc1cccc2cnccc12,0,0.24547462,11241 -144741,CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.289082,9145 -144763,Cc1nnc(C)n1/N=C/c1cccc(Oc2ccccc2)c1,0,0.42919362,4851 -144775,COCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.47238564,4014 -144797,COc1ccc(NC(=O)CCOc2ccccc2)c(OC)c1,0,0.21356405,13091 -144818,CCOC(=O)Nc1ccc(C)cc1Br,0,0.17756125,15501 -144821,NC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.09738912,21370 -144840,CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,0,0.07682085,22496 -144845,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.17309481,15829 -144860,CSc1nc2ccccc2n1CC(=O)Nc1ccc(C)c(C)c1,0,0.39021072,5775 -144885,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.12841311,19114 -144913,CCOc1ccc(-c2cc(CCCC(=O)NCCCOC)no2)cc1,0,0.12973407,18996 -144919,CCOC(=O)CC(NC(=O)c1ccco1)c1ccccc1Cl,0,0.20577686,13605 -144956,COc1ccc(OC)c(N2C(N)=NC(N)=NC23CCCC3)c1,0,0.41903865,5070 -144964,COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.35471442,6817 -144974,CCOC(=O)c1cccc(NC(=O)CCn2cccc2)c1,0,0.12823911,19126 -144975,CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c2cccnc12,0,0.49378413,3643 -144982,Nc1[nH]nc2nc(N3CCOCC3)nc(-c3ccccc3)c12,0,0.57717377,2407 -144984,COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1,0,0.18778823,14785 -145002,CCS(=O)(=O)N1CCCC(C(=O)NCc2cccnc2)C1,0,0.18853733,14722 -145024,CC1CC(C)CN(CCCNC(=O)COc2cc(=O)n(C)c3ccccc23)C1,0,0.14822878,17675 -145025,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)O,0,0.11866705,19869 -145031,COc1ccccc1OC(=O)c1ccc2nsnc2c1,0,0.27926487,9589 -145033,CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.21175842,13212 -145037,COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)c1,0,0.3878824,5839 -145074,CC1CCN(CCCNC(=O)C2CCC(=O)N2C2CCCC2)CC1,0,0.0663325,22929 -145086,COc1ccc(N(C)S(=O)(=O)c2cccc3cccnc23)c(OC)c1,1,0.38183242,6019 -145097,O=C(CC1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccc(Cl)cc1,0,0.3668242,6450 -145111,O=C(NCc1ccc(F)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.15400672,17212 -145137,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1C,0,0.3651856,6492 -145155,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.1645216,16448 -145170,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCc5ccccc54)nc32)cc1,0,0.4908589,3702 -145194,O=C(O)c1ccc(CS(=O)c2cccc(C(F)(F)F)c2)o1,0,0.12907109,19062 -145201,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.15261778,17326 -145202,COC(=O)Cn1ncn2cccc2c1=O,0,0.13004002,18976 -145205,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.4035784,5423 -145225,CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C,0,0.40098685,5499 -145253,CCN(CC)CCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.14627899,17832 -145256,Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.13019827,18970 -145257,CCn1c(=O)n(CC(=O)NC2CCCC(C)C2C)c(=O)c2ccccc21,0,0.13010769,18971 -145258,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)CC1,0,0.04501097,23356 -145260,CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1,0,0.26760656,10142 -145269,CC(C)CCN1CC(C(=O)NC(C)C)CC1=O,0,0.110459045,20506 -145289,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.07928967,22381 -145305,Fc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12,1,0.8738877,125 -145317,CCCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F,0,0.14591384,17863 -145372,Cc1nc2nc(C)c(CCC(=O)N3CCOCC3)c(C)n2n1,0,0.08304326,22206 -145380,CC(C)COC(=O)NCCCOC(=O)Nc1ccccc1,0,0.15198126,17375 -145390,CCOC(=O)CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.14904521,17600 -145426,COc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.1768619,15555 -145440,CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,1,0.16864407,16151 -145462,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1,0,0.15782899,16942 -145463,COc1ccc(OC)c(S(=O)(=O)NCc2cn3ccsc3n2)c1,0,0.09890539,21279 -145516,CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1,0,0.13298008,18765 -145524,CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,0,0.13456559,18653 -145529,COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(C)c(=O)c2cc1OC,0,0.32569095,7770 -145535,O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1F,0,0.15473881,17162 -145547,OCc1nc(CO)n(Cc2ccccc2)n1,0,0.19952,13967 -145552,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc(OC)c1OC,0,0.3510539,6932 -145554,CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.21868685,12769 -145593,Cc1ccc(CN2CCN(CC(=O)NCc3ccc(Cl)cc3)C2=O)cc1,0,0.29700702,8838 -145612,O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCC2,0,0.38885882,5811 -145621,Cc1ccc(CCN2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.098367944,21307 -145655,COc1cccc(C2=NOC(C(=O)NCC3CCCO3)C2)c1,0,0.29572967,8882 -145663,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1,0,0.10175298,21108 -145701,COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,0,0.2681256,10120 -145736,O=C1CN(C(=O)c2ccco2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.28645498,9253 -145748,Cc1cc(C)n(Cc2cccc(F)c2)c(=O)c1C#N,0,0.5350069,2992 -145754,Cc1cccc(N(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.3225149,7884 -145771,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.25480983,10727 -145781,CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.08378547,22169 -145829,COc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1,0,0.17590438,15608 -145842,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21,0,0.21801676,12808 -145849,Cc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2C2CC2)cc1,0,0.18940954,14657 -145859,COc1ccc(-c2nc3n(n2)C(c2cccnc2)C(C(N)=O)=C(C)N3)cc1,0,0.25538623,10700 -145877,Cn1c(=O)cc(SCC(=O)NCc2cccnc2)c2ccccc21,0,0.2188358,12763 -145890,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.13662572,18505 -145895,CC(C)OCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.25902802,10537 -145898,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCC1CCCO1,0,0.11509056,20138 -145910,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.2239405,12446 -145912,C=CCn1c(=N)n(CC(=O)OCC)c2ccccc21,0,0.23841834,11646 -145916,COc1cccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)c1,0,0.1561887,17058 -145920,CCOc1cc(-c2ccccc2)nc(N)n1,0,0.39820057,5563 -145933,O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O,0,0.3004567,8703 -145938,CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.19983934,13943 -145941,Cc1cc(N2C(=O)C3CCCN3C2c2ccc(Cl)c(Cl)c2)no1,0,0.43596753,4726 -145949,CSc1nc2c(c(=O)n1-c1ccccc1)SCC2,0,0.26155922,10417 -145954,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.227694,12229 -146032,CCCOc1cccc(C(=O)O)c1,0,0.11641885,20037 -146046,CCOC(=O)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1,0,0.10551301,20855 -146050,O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1ccc2c(c1)OCCO2,0,0.3508544,6935 -146060,COc1cc2c(C(=O)NCc3ccc(C)o3)cn(CC(C)C)c(=O)c2cc1OC,0,0.3983769,5559 -146088,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.2084774,13425 -146098,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.20413135,13700 -146102,CCOC(=O)C(NC(=O)N1CCCCC1)(c1ccccc1)C(F)(F)F,0,0.16287236,16572 -146126,COc1cc(C)c(C#N)c(OC)n1,0,0.33598647,7412 -146137,O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.16252388,16603 -146158,NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)co1,0,0.12744537,19183 -146163,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.19592217,14206 -146205,O=C(NCc1ccc(F)cc1)c1cc(-c2ccco2)on1,0,0.33639345,7386 -146210,O=C(O)Cn1c(-c2ccccc2)nc2ccccc21,0,0.28102913,9494 -146213,Cn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2F)c2ccccc21,0,0.20467567,13663 -146234,O=C(C1CC1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.18734032,14819 -146246,CCOc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,0,0.26057073,10466 -146256,Cc1cc(-c2ccccc2N)n[nH]1,0,0.25215575,10857 -146270,O=C(c1noc2c1CCCC2)N1CCN(c2ccccc2)CC1,0,0.09131656,21743 -146292,COc1ccc(OC)c(NC(=O)Cn2cccc2)c1,0,0.16615857,16320 -146308,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC(=O)OC)c2c1C,0,0.39205903,5728 -146320,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.18161596,15238 -146329,Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1,0,0.07154109,22742 -146355,CCOC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1,0,0.15884177,16863 -146360,COCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.30216232,8625 -146395,CCCNC(=O)C(CC)NS(=O)(=O)c1ccc(OC)cc1,0,0.080509014,22323 -146398,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.09886631,21283 -146401,O=C(CCNS(=O)(=O)c1cccs1)Nc1ccccc1F,0,0.094508,21558 -146415,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1,0,0.13875781,18352 -146428,COc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.1564514,17039 -146520,CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1,0,0.23231088,11981 -146532,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C,0,0.45432717,4345 -146542,CC(C)CCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O,0,0.12570944,19313 -146574,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O,0,0.26410797,10289 -146591,CC(=O)c1c(C)[nH]c(C(=O)NCc2cccs2)c1C,0,0.23022175,12091 -146596,CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1,0,0.118143536,19911 -146600,Cc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1,0,0.33386773,7473 -146608,O=C(CCc1nc(-c2ccccc2F)no1)NCCc1ccccc1Cl,0,0.17200704,15903 -146690,CCOC(=O)c1ccccc1NC(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.3728041,6275 -146692,CC(=O)OCCCCON1C(=O)c2ccccc2C1=O,0,0.16393773,16492 -146693,Nc1nc(Cn2nnc(-c3ccccc3F)n2)nc(N2CCOCC2)n1,0,0.26144987,10428 -146699,CCOC(=O)CSc1nnc(-c2nnc(SCC(=O)OCC)n2CC)n1CC,0,0.19887456,14012 -146702,Cc1nc2ccccc2c(=O)n1NCc1cc(Br)cs1,1,0.3519493,6896 -146716,COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(OC)n1,0,0.46944833,4075 -146724,O=C(O)CCN(CCC(=O)O)S(=O)(=O)c1ccccc1,0,0.12896423,19070 -146738,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCOCC2)o1,0,0.13528445,18604 -146747,CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21,0,0.19201152,14472 -146761,CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.16625284,16315 -146773,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1C,0,0.34848878,7000 -146777,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1,0,0.43450522,4748 -146779,O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.86211574,159 -146791,CCOC(=O)c1c(C)c(C(=O)NCCOC)c(C)n1CC,0,0.21273653,13144 -146800,CCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.12640898,19260 -146806,CCOc1cc2[nH]c(=O)n(CCCC(=O)O)c(=O)c2cc1OCC,0,0.13196571,18841 -146809,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cnc[nH]1,0,0.2162188,12905 -146827,O=C(O)C1CCN(c2ncccn2)CC1,0,0.14014374,18256 -146840,CCOC(=O)c1ccc(NC(=O)Cn2cccc2)cc1,0,0.14266016,18086 -146850,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-n2cnnc2)cc1,0,0.21426429,13035 -146875,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.14409867,17989 -146878,CN(CC(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21)Cc1ccccc1,0,0.3445924,7130 -146881,CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)CSc3ncccc32)CC1,0,0.063238285,23014 -146882,CCCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.27999756,9545 -146893,O=S(=O)(c1cccc2nsnc12)N1CCCC1,0,0.21601216,12919 -146897,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.09035374,21812 -146904,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20269455,13776 -146947,O=S(=O)(NCc1cn2ccsc2n1)c1cccs1,0,0.10935774,20575 -146959,CCOc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1OC,0,0.4404142,4640 -146968,CCCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1,1,0.16558622,16363 -146975,CCS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.099584036,21234 -147022,Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.48004967,3883 -147023,CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C,0,0.17292425,15848 -147052,Cc1cc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cnc2s1,0,0.1585534,16883 -147115,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.15116815,17439 -147149,COc1cc(-c2cc(C(=O)O)c3c(OC)c(OC)c(OC)cc3n2)ccc1O,0,0.6029929,2078 -147166,CCc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.3780324,6128 -147175,O=C(Nn1cnc2ccccc2c1=O)C1CCCCC1,0,0.17412542,15752 -147254,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.2772868,9690 -147260,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1F,0,0.059450187,23116 -147272,CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1,0,0.18642843,14892 -147273,Cc1cc(Nc2ccc(Cl)cc2)n2nnnc2n1,0,0.34891602,6986 -147293,COc1ccc(C2CC(c3cc(OC)ccc3OC)n3nnnc3N2)cc1,0,0.27004647,10043 -147294,CN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.0707531,22770 -147341,CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1,0,0.10786544,20687 -147358,CCOC(=O)c1ccc(-n2c(=S)sc3c(=O)[nH]c(C)nc32)cc1,0,0.2967897,8846 -147361,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1F,0,0.1853181,14968 -147383,O=C(CCn1c(=O)oc2ccccc21)N1CCOCC1,0,0.0750678,22588 -147395,Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1,0,0.21999049,12684 -147398,COC(=O)c1sc2ccccc2c1C(=O)OC,0,0.3110564,8284 -147405,Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1,0,0.410455,5263 -147410,CCCS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,0,0.08797455,21952 -147423,CCN(CCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1ccccc1,0,0.28920314,9139 -147447,Cc1ccccc1CSc1ncc(C#N)c(N)n1,0,0.4923603,3668 -147476,Cc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1,0,0.47122172,4042 -147477,CC1CCc2nc(S(C)(=O)=O)nc(C(F)(F)F)c2C1,1,0.2836065,9380 -147479,Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.15255184,17330 -147521,CCOC(=O)c1cccc(C(=O)OCC)n1,0,0.20318487,13741 -147524,CCn1c(=O)cc(OCC(=O)Nc2ccc(C)cn2)c2ccccc21,1,0.17161712,15934 -147527,CC(C)CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O,0,0.14419259,17982 -147534,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1,0,0.14702311,17778 -147544,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1,0,0.31926066,7986 -147551,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,0,0.1459525,17859 -147555,CC(=O)Nc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)cc1,0,0.10218093,21078 -147565,CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)c(C)n1,0,0.19960895,13960 -147606,CCS(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.14805084,17690 -147607,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(OC)cc1,0,0.14218393,18130 -147626,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O,0,0.33024207,7599 -147630,CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.16803257,16186 -147631,C[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.16925894,16095 -147637,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O,0,0.11520543,20126 -147651,CCOC(=O)c1cccc([P+](=O)O)c1,0,0.16311033,16554 -147683,CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12,0,0.41126892,5244 -147688,Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.36944142,6373 -147692,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1,0,0.15539493,17123 -147706,CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.674952,1318 -147710,Cc1cc(C)cc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1,0,0.30021977,8713 -147721,CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1,0,0.23947866,11588 -147727,Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,0,0.2885137,9174 -147728,CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1,0,0.20519854,13639 -147729,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.25592446,10677 -147739,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1,0,0.16063978,16749 -147769,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.21681947,12869 -147778,OCc1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,0,0.15169196,17392 -147779,CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.47971603,3889 -147791,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1)c1cccs1,0,0.14605078,17848 -147814,COc1cccc(C(=O)Nc2cccc(OC(C)=O)c2)c1,0,0.22005342,12682 -147828,CCc1cc2c(SCC(=O)c3cccs3)ncnc2s1,0,0.56026405,2616 -147831,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.114943415,20152 -147838,CCOC(=O)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1,0,0.14117277,18192 -147852,CN1CCN(C(=O)Nc2cccc3ccccc23)CC1,0,0.17886911,15425 -147878,CC(C)(C)c1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.3019081,8639 -147883,COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.21160923,13225 -147891,CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OCC)c1OCC,0,0.3515986,6910 -147899,CCOc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O,0,0.60600823,2030 -147926,COCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25353527,10786 -147928,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,0,0.1957846,14216 -147934,O=C(Nc1ccccc1OC(F)F)c1ccccc1,0,0.23531096,11802 -147941,CC1C(=O)C(C)C2N(C(=O)C3C(C(=O)O)C4C=CC32O4)C1c1ccco1,0,0.2364341,11744 -147945,CN(C)S(=O)(=O)c1ccccc1C#N,0,0.16627786,16310 -147949,CCCCn1cc(SCC(=O)O)c2ccccc21,0,0.20132928,13858 -147965,Cc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1,0,0.11424071,20214 -147973,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1,0,0.08038334,22325 -147986,O=C(Cc1ccccc1)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.4878467,3750 -147992,Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1,0,0.35665718,6764 -147994,CC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1,0,0.11043974,20511 -148007,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1,0,0.18154262,15243 -148012,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCC2,0,0.15287815,17303 -148013,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccccc2)CC1,0,0.240677,11524 -148016,COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1,0,0.4755965,3960 -148032,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.052729987,23260 -148036,Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1,0,0.19494674,14269 -148054,Cc1c(Cl)cccc1N(CC(=O)O)S(C)(=O)=O,0,0.12348594,19492 -148103,O=c1[nH]nnc2sc3c(c12)CCCC3,0,0.3129384,8209 -148143,CCn1cc(Br)c(C(=O)Nc2cccc(Cl)c2)n1,0,0.2752925,9787 -148153,CCn1c(COc2ccccc2C(N)=O)nc2ccccc21,0,0.37526143,6199 -148196,CC(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.40507808,5387 -148201,Oc1cccc(Nc2ncnc3ccccc23)c1,0,0.5431083,2865 -148210,COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.15621862,17054 -148227,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,0,0.21150182,13234 -148230,CC1CCc2nc(NCCO)nc(C(F)(F)F)c2C1,0,0.35624984,6773 -148241,COCC(=O)Nc1cc(OC)ccc1OC,0,0.134416,18664 -148260,O=C(NCc1ccncc1)Nc1ccc(F)cc1,0,0.21954706,12722 -148272,CCn1c(SC)nnc1-c1nnc(SC)n1CC,0,0.1522324,17351 -148274,O=C(c1cccc(F)c1)n1nnc2ccccc21,0,0.18437469,15045 -148298,CC(NC(=O)C1CCC1)c1ccccc1,0,0.1630901,16555 -148300,CNC(=O)c1cc2ccc(OC)cc2oc1=O,0,0.22143589,12595 -148308,CCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C,0,0.41981947,5054 -148321,C=CCN(C(=O)c1ccccc1)c1ccc(OC)cc1,0,0.25733766,10612 -148360,CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.21910594,12752 -148371,CCOC(=O)c1ccc(N2Cc3ccccc3C2)cc1O,0,0.4692217,4083 -148384,CCOc1ccc(C(=O)NCCN(C)C)cc1,0,0.17000668,16043 -148394,CCOC(=O)C1CCCN(Cc2ccccc2C)C1,0,0.13486274,18629 -148400,Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1,0,0.19496979,14268 -148432,COc1ccc(OCc2nc(N)nc(Nc3cccc(C)c3C)n2)cc1,0,0.72781223,882 -148434,CCNc1nc(N)nc(Oc2ccc(OCC)nn2)n1,0,0.2215497,12587 -148435,Clc1ccccc1OCCn1cnc2ccccc21,0,0.354026,6844 -148440,CC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1,0,0.25531486,10705 -148449,CCSc1ccccc1C(=O)Nc1cccnc1,0,0.24943657,11010 -148468,CCOC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.107455224,20709 -148478,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1,0,0.53796875,2952 -148490,CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCO3,1,0.7650913,623 -148504,COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.12164616,19635 -148509,CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1,0,0.18737581,14816 -148516,CCSCCNC(=O)c1cc(-n2cnnc2)ccc1Cl,0,0.12478033,19382 -148537,CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.15977989,16800 -148565,Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)no1,0,0.27147916,9971 -148579,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2513668,10914 -148666,COc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1,0,0.36427683,6524 -148684,CC(C)OC(=O)CSc1nc2ccccc2s1,0,0.27591717,9758 -148700,CC(C)CCNC(=O)c1cccc(Cl)c1,0,0.17091322,15969 -148705,Cc1c(N2C(=O)C(C)SC23C(=O)Nc2ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.16415603,16472 -148707,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1Cl,0,0.14781338,17715 -148727,COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)c1,0,0.19861342,14027 -148731,CCOCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.15760665,16954 -148748,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.10881455,20611 -148771,COc1ccc(C)cc1S(=O)(=O)N(CC(N)=O)Cc1ccccc1,0,0.12898226,19068 -148813,COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12334353,19506 -148834,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1F,0,0.13194166,18842 -148837,CS(=O)(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.15592414,17078 -148879,CC1(C)CC(=O)c2sc(NS(C)(=O)=O)nc2C1,0,0.2762064,9742 -148889,CCc1cc(C(=O)OC)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.17735285,15520 -148908,Cc1cc(=O)[nH]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,0,0.58701897,2277 -148911,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.3198257,7968 -148925,COc1ccc(-c2cc(C(=O)O)c(C)o2)cc1OC,0,0.17450772,15728 -148932,CCCCc1cc2c(c(NC(=O)CC)n1)c(=O)oc1ccccc12,0,0.3894607,5797 -148938,Cc1cc(NC(=O)CSc2ccccc2)no1,0,0.18514538,14988 -148963,COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.57223225,2476 -148980,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1OC,0,0.08887045,21897 -148992,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccccc1,0,0.24046433,11535 -149005,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1,0,0.2446513,11289 -149006,COc1ccc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.12937877,19031 -149046,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.25814512,10576 -149047,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1,0,0.117149904,19987 -149056,Cc1cccc(N(CC(N)=O)S(C)(=O)=O)c1C,0,0.09859295,21292 -149063,CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.24070938,11518 -149075,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.3895332,5792 -149090,CCSc1ccccc1C(=O)Nc1nncs1,0,0.14131477,18186 -149100,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1,0,0.17683932,15558 -149128,Cc1cc(C(=O)Nc2ccccn2)cs1,0,0.22879551,12176 -149145,C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC,0,0.16975944,16060 -149195,Cc1ccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16514471,16398 -149214,C=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1,0,0.48245087,3841 -149245,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.18495165,15002 -149253,CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.386302,5879 -149273,CC1CCCCN1C(=O)c1cc(F)c(F)cc1Cl,0,0.16196103,16647 -149282,CNC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O,0,0.15410681,17203 -149297,CCOC(=O)C1CCCCN1Cc1ccccc1C(F)(F)F,0,0.20372562,13723 -149329,COc1ccc(N2C(=O)CSC23CCCCC3)cc1,0,0.22538374,12363 -149332,CCCOc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.41917488,5064 -149342,CC(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,0,0.11134839,20429 -149355,C=CCN(C(=O)Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.35965958,6673 -149360,O=C(CCN1CCCCC1)Nc1ccc(Br)cc1,0,0.23543407,11794 -149370,CCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.15084921,17461 -149391,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.16434176,16463 -149402,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.45770866,4287 -149408,CCn1c(=O)n(CC)c2cc(S(N)(=O)=O)c(C)cc21,0,0.27781397,9659 -149410,Cc1nn(S(=O)(=O)N(C)C)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.20098165,13875 -149418,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2O)c1,0,0.24063005,11526 -149439,O=C(Nc1nncs1)C1COc2ccccc2O1,0,0.17964177,15377 -149451,C/C=C/COc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.43682575,4711 -149476,CCOc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1,0,0.5029422,3506 -149478,CCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F,0,0.15617281,17061 -149499,C=CCNC(=O)c1ccc(C)c(Br)c1,0,0.1359526,18552 -149506,CCCCOc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.16643038,16298 -149522,COc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2,0,0.32772595,7685 -149537,CCCn1nnc(NC(=O)c2ccc(Br)cc2)n1,0,0.21289422,13136 -149541,CCN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.34516996,7116 -149565,C=CCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1,1,0.17029901,16015 -149569,COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.3912327,5747 -149585,CCC(Sc1ccc(C(=O)O)cc1)C(=O)O,0,0.10361069,20984 -149608,CC(=O)c1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.11625171,20049 -149617,CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.061364934,23076 -149621,CCCCN(CCCC)Cc1ccc(N)cc1,0,0.28926775,9134 -149655,CCC(Oc1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.27099448,9995 -149659,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCCCC1,0,0.13569055,18571 -149662,COc1ccc(C(=O)Nn2c(C)ccc2C)cc1OC,0,0.2261931,12316 -149663,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(N)=O,0,0.21242847,13171 -149679,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.29649302,8859 -149688,Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.07322864,22678 -149706,CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12,0,0.4071663,5341 -149740,CN1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.2858571,9282 -149741,COc1cc(Cl)cc(C#N)c1OCC(=O)O,0,0.24544466,11244 -149744,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1,0,0.090540744,21795 -149753,Cc1c(O)ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c1O,0,0.35550097,6795 -149755,CCCNC(=O)c1cc(SC)ccc1Cl,0,0.08740826,21985 -149786,COc1cc(OC)cc(OCC(O)Cn2ccnc2)c1,0,0.22836564,12196 -149791,CCc1nn2cc(-c3ccccc3)nc2s1,0,0.36605442,6467 -149793,C=CCNC(=O)c1ccc(Cl)cc1Cl,0,0.1364155,18522 -149796,O=C(O)CCC1COc2ccccc2O1,0,0.15382442,17224 -149802,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl,0,0.14407183,17992 -149810,O=C(NCc1cccs1)c1cc(-c2ccccc2)on1,0,0.34590045,7091 -149820,COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC,0,0.09182249,21717 -149854,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(O)cc2)C1,0,0.18753006,14805 -149865,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1,0,0.1420238,18142 -149867,COc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1,0,0.47916526,3895 -149868,CCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)n[nH]1,0,0.10196527,21088 -149888,C=CCN(C(=O)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.26720512,10154 -149913,CCOC(=O)c1cc(NC(=O)CSCCO)ccc1Cl,0,0.1613204,16697 -149926,COc1ccc(-c2ccc(OC)cc2C(=O)O)cc1,0,0.21989228,12693 -149953,CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21,0,0.09138947,21740 -149970,O=C(CSc1ccc(Cl)cc1)N1CCOCC1,0,0.0813388,22294 -150000,CCN(CC)CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.23883341,11626 -150005,CCCCOc1cccc(OCCCC)c1C(=O)Nc1cc(C)on1,0,0.32116672,7936 -150007,Cc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl,0,0.13548625,18588 -150010,CCc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.1267307,19230 -150031,CC(C)N1CC(C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O,0,0.23403233,11880 -150038,Clc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.46632403,4138 -150045,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CCCC2)c(C)c1,0,0.084394485,22142 -150074,O=C(O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.12673558,19229 -150085,CS(=O)(=O)NCc1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.19905314,13994 -150090,CCN1CCN(C(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.15115508,17440 -150153,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1,0,0.4514853,4401 -150188,COc1cccc(OC)c1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.330383,7594 -150203,Cc1cc(NC(=O)CSc2n[nH]c(CC(C)C)n2)no1,0,0.10268182,21040 -150230,Cc1ccccc1OCC(=O)NCC1CCCO1,0,0.11121265,20439 -150256,CCOC(=O)COc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.19381572,14349 -150269,COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1,0,0.21069811,13281 -150282,Cc1ccc(C)c(N2CC(=O)N(c3cc(C)ccc3C)CC2=O)c1,0,0.50968665,3390 -150317,O=C(CCSc1ccccc1)NCC1CCCO1,0,0.14453387,17952 -150348,CC1CCCCN1C(=O)Cc1ccc(Cl)cc1,0,0.22170639,12576 -150349,CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.37150362,6308 -150375,Cc1cccc(C)c1OCCCCc1c(C)n[nH]c1C,0,0.36483794,6505 -150388,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1Cl,0,0.13683605,18483 -150411,Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.16082892,16736 -150433,COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2,0,0.38113073,6039 -150472,COc1oc(-c2ccccc2)nc1C(F)(F)F,0,0.34278113,7180 -150480,COc1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1,0,0.20382535,13716 -150491,O=C1CCCN1c1cc(Cl)ccc1Cl,0,0.30527878,8522 -150496,COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.16393657,16493 -150499,O=C(Nc1nnc(C(F)(F)F)s1)c1cccnc1,0,0.24654016,11186 -150503,CCOC(=O)C1CCN(C(=O)N2CCOCC2)CC1,0,0.047125433,23330 -150514,O=C(Nc1ccon1)c1sc2ccccc2c1Cl,0,0.41084754,5257 -150543,CCOc1ccc(C(=O)c2cccs2)cc1,0,0.29804286,8801 -150552,CN(C)c1ccc(CNn2cnnc2)cc1,0,0.18478341,15016 -150553,COc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21,0,0.36806598,6418 -150568,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1CO,0,0.35071597,6940 -150572,C=CCSc1n[nH]c(-c2ccc(OCCC)cc2)n1,0,0.28532815,9300 -150677,CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1,0,0.48456696,3811 -150691,COCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.22437866,12417 -150712,Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(Cl)s3)nc2s1,0,0.65621215,1479 -150713,CC(C)CC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.1528379,17308 -150723,COc1ccc(OC)c(NC2=NC3(CCCC3)N=C(N)N2)c1,0,0.35874337,6704 -150784,O=C(NCCCN1CCCC1=O)c1cccnc1,0,0.0958285,21463 -150785,CCN1CCn2c1nc(N1CCOCC1)nc2=O,0,0.21331476,13114 -150798,O=C(NCc1ccc2c(c1)OCO2)c1cccs1,0,0.17107698,15958 -150806,COC(=O)c1ccccc1COn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.28325948,9396 -150847,CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.23148617,12033 -150856,Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)c(C)c1,0,0.08726461,21988 -150864,COc1ccccc1N1CC(C(=O)Nc2cccc(C(=O)O)c2)CC1=O,0,0.10511691,20890 -150871,CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O,0,0.46640146,4136 -150874,CC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,0,0.16879083,16136 -150876,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C,0,0.34896392,6982 -150899,Cc1nc2nc(-c3ccccc3)nn2c(C)c1Cl,0,0.3633864,6562 -150906,CC1CN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.0956076,21480 -150918,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1,0,0.17306231,15838 -150924,Cc1cc2nc3c(nc2cc1C)C1(C(=O)O)CCC3(C)C1(C)C,0,0.29906693,8767 -150942,COc1ccc(OC)c(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.3671799,6440 -150966,Cn1c(=O)c2ncn(CC(=O)NCCOc3ccccc3)c2n(C)c1=O,0,0.07466142,22607 -150973,O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCN1CCOCC1,0,0.19431339,14311 -150983,CCOc1ccccc1C(=O)N(CCC(=O)OC)c1ccccn1,0,0.19172952,14495 -150988,COc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.22872317,12179 -150992,COc1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.37007564,6351 -151023,COc1cc(N(C)C)c(NC(C)=O)cc1C(=O)O,0,0.06967504,22807 -151029,C/C=C/c1ccc(OC)c(OC(C)=O)c1,0,0.46929485,4078 -151057,O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCOCC1,0,0.2474034,11138 -151061,O=C(COc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.15735486,16982 -151070,COc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.19928403,13983 -151085,COC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1,0,0.115659185,20094 -151129,COCCCNC(=O)c1cccc(OC)c1OC,0,0.16324018,16547 -151159,CCOc1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19807023,14060 -151193,COC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.124988824,19364 -151202,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.36852688,6405 -151205,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1,0,0.20575967,13607 -151249,NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.19575483,14219 -151252,Clc1ccccc1OCc1nc(-c2ccncc2)no1,0,0.32025987,7958 -151254,CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)cc2C)CC1,0,0.13185172,18848 -151261,COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.08656742,22027 -151297,CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1,0,0.123849705,19461 -151317,CSCCC(NC(=O)c1cncc(Br)c1)C(=O)O,0,0.1288724,19077 -151325,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccco1,0,0.20962653,13351 -151351,CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1,0,0.11580417,20080 -151352,COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1,0,0.59743834,2151 -151367,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.42489713,4939 -151371,CCCCCOC(=O)c1ccccc1C(=O)O,0,0.1256739,19315 -151376,Cc1csc(NC(=O)c2cccs2)n1,0,0.31038147,8308 -151382,CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O,0,0.12549032,19329 -151396,COc1ccc2nc(SCc3cnc(C)nc3N)[nH]c2c1,0,0.6580875,1463 -151425,c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1,0,0.29037794,9088 -151433,Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.13354413,18725 -151464,CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(CC(C)C)s2)[nH]c1=O,0,0.206259,13582 -151466,COc1cc(OC)c(OC)cc1CNCCc1ccc(OC)c(OC)c1,0,0.34065855,7247 -151471,O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.2620365,10393 -151478,Brc1ccccc1-c1nnc(-c2cccnc2)o1,0,0.28610373,9268 -151481,Cc1nc2ccccc2c(=O)n1NS(C)(=O)=O,0,0.18001756,15345 -151497,COCc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.2780759,9644 -151508,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12797569,19146 -151509,O=C(Nc1ccc2c(c1)OCO2)c1cnn2cccnc12,0,0.20160499,13842 -151510,CCOc1ccccc1C(=O)NCCCn1ccnc1,0,0.22721286,12255 -151519,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,0,0.11937007,19794 -151533,CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1,0,0.30532786,8518 -151554,CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12,0,0.55548817,2675 -151560,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)C2CCCCC2)cc1Cl,0,0.121650755,19633 -151566,CCN(CC)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.4747386,3980 -151607,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1,0,0.1141797,20219 -151609,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1,0,0.36506125,6496 -151636,COc1ccc(C(=O)C(Cc2ccccc2)N(C)C)cc1,0,0.31324565,8199 -151642,O=C(CSc1nnc2ccccn12)N1CCOCC1,0,0.049594685,23305 -151649,CCC(CC)c1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.26018038,10482 -151669,Cc1c(C(=O)NCc2cccs2)oc2ccccc12,0,0.28889516,9159 -151715,CCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.38520506,5908 -151719,CC(C(=O)O)N1C(=O)c2cccc3cccc1c23,0,0.20796299,13467 -151730,CCn1cc(Br)c(C(=O)N(C)Cc2ccccc2)n1,0,0.22108234,12617 -151731,COCCSc1ccccc1C(=O)NCC1CCCO1,0,0.13677716,18491 -151740,Cn1c(=O)cc(-c2ccccc2)c2ccccc21,0,0.44620472,4526 -151744,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.11108442,20455 -151764,CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1,0,0.14791796,17707 -151787,CCCc1ccc(OCCNC(=O)CC)cc1,0,0.16556232,16366 -151806,CC(=O)c1cccc(NC(=O)C=C(C)C)c1,0,0.3037372,8575 -151808,CC(C)C(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.12306954,19521 -151819,COc1ccc(Cl)c(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.2586943,10554 -151824,COc1ccccc1CN1CCN(C(=O)COc2ccccc2)CC1,0,0.16093226,16726 -151829,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1,0,0.20596689,13595 -151830,CCOC(=O)c1c(CC(C)C)csc1NC(C)=O,0,0.2859174,9279 -151863,Nn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1,0,0.06567597,22949 -151886,O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1,0,0.06993542,22800 -151895,CC(=O)Nc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1Cl,0,0.14203864,18141 -151915,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.25797567,10585 -151921,Cc1ccnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1,0,0.099558555,21236 -151928,COC(=O)CNc1nc(OC)nc(N(C)C)n1,0,0.22645444,12303 -151937,Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1,0,0.27428925,9836 -151948,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.29201993,9024 -151956,O=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1,0,0.117312804,19976 -151972,Cc1cc(=O)[nH]c2c1c(C)nn2-c1ccccc1,0,0.38969558,5786 -151978,CCOc1ccc(NC(=O)NCCN2C(C)CCCC2C)cc1,0,0.21043994,13299 -151996,CC(=O)c1c(C)nc2cc(Cl)ccc2c1N,0,0.71871203,959 -151998,CCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.12280579,19541 -152021,COC(=O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1,0,0.24238259,11424 -152047,CCOC(=O)CSc1cccc2cccnc12,0,0.449084,4445 -152056,Cc1ccc(OCc2ccoc2C(=O)O)cc1C,0,0.15575449,17095 -152082,CN(C)S(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl,0,0.09288516,21656 -152084,CS(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccc(Cl)cc1,0,0.07468654,22606 -152086,CCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.19469425,14285 -152095,CNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.21220239,13191 -152099,CC1CCN(S(=O)(=O)c2cccc(-c3nnc(-c4cccnc4)o3)c2)CC1,0,0.2424655,11421 -152116,CC(C)Cc1ccc(C(C)C(=O)N2CCOCC2)cc1,0,0.09879832,21285 -152135,CCCCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.11406618,20226 -152152,COc1cccc(CNC(=O)c2ccccc2N)c1,0,0.23227087,11984 -152156,Cc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.3101913,8322 -152157,O=S(=O)(c1cccc(Cl)c1)N1CCCC1,0,0.21479972,12991 -152160,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1,0,0.12252203,19573 -152186,CCOC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC,0,0.2133698,13108 -152224,CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.39003038,5782 -152249,COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C)s1)CC2,0,0.17937781,15397 -152255,C=C(C)Cn1c(CCNC(=O)C(C)C)nc2ccccc21,0,0.14294301,18066 -152256,CCOc1cc(-c2nc(-c3ccc(C)nc3OC)no2)cc(OCC)c1OCC,0,0.71394956,1001 -152267,O=C(NCCCO)c1nc2ccccc2s1,0,0.2181001,12804 -152268,Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.21764036,12829 -152280,COC(=O)c1ccc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1,0,0.18020074,15333 -152282,CC(=O)Nc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.17422596,15747 -152283,CCOc1cc(S(=O)(=O)NCc2cccs2)ccc1Cl,0,0.31054068,8298 -152307,Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,0,0.16903439,16112 -152323,O=C1CC(c2ccccc2)n2ncnc2N1,0,0.1967412,14142 -152345,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.5492645,2781 -152353,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,0,0.23960769,11580 -152357,COCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.1155744,20105 -152363,CCCC(CCC)C(=O)Nc1ccncc1,0,0.11497241,20149 -152372,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2Cl)CC1,0,0.19677731,14139 -152374,COC(=O)COc1ccc(C(=O)OC)cc1,0,0.13407874,18693 -152383,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1,0,0.1735447,15798 -152433,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCO)c1C,0,0.34369394,7156 -152445,COc1cc(SC)ccc1C(=O)Nc1ccon1,0,0.16131644,16698 -152449,Cc1ccc(SC(C)c2nc(-c3cccnc3)no2)cc1,0,0.52855355,3086 -152459,CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1,0,0.17096429,15964 -152474,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1,0,0.19757654,14089 -152499,Cc1ccc(NC2=NC(C(=O)Nc3ccc(C)c(C)c3)CC(=O)N2)cc1,0,0.37508124,6204 -152540,CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1,0,0.41793036,5093 -152555,COc1ccc(NC(=O)C2CC(=O)NC(Nc3cccc(C)c3)=N2)cc1,0,0.31215203,8236 -152599,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCN2CCOCC2)cc1,0,0.40817967,5308 -152619,Nc1c(C(=O)N2CCOCC2)sc(=S)n1-c1ccccc1,0,0.14742267,17754 -152624,COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1,0,0.6302806,1756 -152627,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1,0,0.28014278,9539 -152652,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2Cl)CC1,1,0.20554814,13622 -152658,COC(=O)c1ccccc1COn1c(=O)c[n+]([O-])c2ccccc21,0,0.23307925,11931 -152659,CCOc1cc(C(=O)Nc2cc(C)on2)cc(OCC)c1OCC,0,0.39801624,5570 -152672,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2OC)c1,0,0.10365341,20981 -152693,O=C(NC1CCCC1)c1ccc(COCC(F)(F)F)o1,0,0.16718066,16248 -152699,O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.21904275,12754 -152702,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1,1,0.38118663,6034 -152703,COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F,0,0.64706755,1572 -152709,CCOc1ccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)cc1,0,0.21868797,12768 -152722,Cc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.14044946,18233 -152730,CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C,0,0.39188007,5732 -152754,CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.14412788,17987 -152760,COCC(=O)Nc1ccc(N(C)C)cc1,0,0.13455582,18654 -152766,Cc1cc(Cl)ccc1OCCCC(N)=O,0,0.24039818,11539 -152767,Cc1ccc(-c2cc(C(=O)NCC3CCCO3)no2)cc1,0,0.2734232,9884 -152769,CCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.13737626,18443 -152777,O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5704384,2495 -152779,COc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.118414536,19887 -152801,Cc1cc(Cl)c(S(=O)(=O)Nc2ccccn2)cc1OCC(N)=O,0,0.09810462,21323 -152804,O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1,0,0.4000666,5527 -152805,CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.22781031,12221 -152838,CCc1c(C)sc(NC(=O)CC#N)c1C#N,0,0.42501718,4936 -152844,CCOc1ccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.10484157,20908 -152861,COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1Cl,0,0.22165659,12580 -152864,CNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.20931186,13369 -152892,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Cl)cc1,0,0.25121433,10922 -152896,O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC1,0,0.21390995,13060 -152899,COc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C,0,0.26401958,10293 -152900,CCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.36016625,6657 -152930,CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11552639,20110 -152937,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl,0,0.2479705,11101 -152944,CCOC(=O)CNC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.10655907,20768 -152958,CS(=O)(=O)N(CC(=O)O)c1cc(Cl)cc(Cl)c1,0,0.13642651,18521 -152970,CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.5179826,3263 -152992,CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1,0,0.2607396,10461 -153005,CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1Br,0,0.26076344,10459 -153039,CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nc1N,1,0.74819434,751 -153061,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)c(OC)c1,0,0.13958582,18296 -153074,Cc1c(Nc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.30759963,8426 -153092,Cc1ccc(SCc2nc(-c3ccccc3)no2)cc1,0,0.41001663,5272 -153130,O=C(NCCSCc1ccco1)Nc1cccc(Cl)c1,0,0.22971466,12125 -153142,C=CCN(CC=C)C(=O)CCCCC(=O)N(CC=C)CC=C,0,0.46067247,4228 -153150,O=C(NCC1CCCO1)c1cc(-c2ccccc2)on1,0,0.23524207,11804 -153159,COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.20843524,13427 -153175,CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1,0,0.2209416,12632 -153191,O=C(O)C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1,0,0.4776955,3919 -153194,COCC(=O)Nc1ccccc1C(=O)NC(C)C,0,0.11158241,20413 -153198,CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1,0,0.08444063,22136 -153238,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1,0,0.51695365,3282 -153239,CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.2453067,11250 -153259,COCCn1cnc2cc(C)c(C)cc21,0,0.21528329,12966 -153264,CCOc1ccccc1OCCOCCN1CC(C)OC(C)C1,0,0.2547261,10734 -153277,COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.22715114,12262 -153279,C=CCNC(=O)CCCCC(=O)NCC=C,0,0.2552518,10710 -153286,N#Cc1nc(-c2ccccc2F)oc1NCc1cccc2c1OCO2,0,0.70200324,1105 -153315,COc1ccc(N2CCN(c3nc(=S)n(-c4ccccc4)c(C)c3C(C)=O)CC2)cc1,0,0.5644196,2569 -153322,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C(N)=O)cc1,0,0.1002361,21198 -153332,COc1cccc(-n2cnc3scc(-c4cccs4)c3c2=O)c1,0,0.55320764,2717 -153341,COC(=O)N1CC(c2ccccc2)CC1=O,0,0.15220904,17355 -153351,Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2ncccn2)n1,0,0.6129401,1947 -153368,CCN(CC)C(=O)Cc1cc(C(=O)O)c2ccccc2n1,0,0.18935502,14659 -153377,CCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC,0,0.3014595,8656 -153380,Cn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O,0,0.29013097,9104 -153429,O=C(c1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.34076074,7241 -153434,CCCn1c(=NC(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.8377423,250 -153439,CCCC(=O)Nc1ccc(C(=O)NCC(=O)OCC)cc1,0,0.09947346,21242 -153452,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC(N)=O)CC2)c1,0,0.07666203,22500 -153462,CN(C)c1oc(-c2ccccc2Cl)nc1C#N,0,0.3981885,5564 -153489,COC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.16478173,16428 -153496,O=C(Nc1cccc(F)c1)NC1CCCCC1,0,0.18020223,15332 -153506,Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(N)=O,0,0.08065694,22314 -153507,CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1,0,0.13549364,18586 -153519,CCOC(=O)CC(C#N)c1c[nH]c2ccccc12,0,0.2951599,8904 -153521,CC(NC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.14736722,17756 -153522,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2,0,0.2775066,9676 -153534,CCOCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.26323456,10328 -153556,CCSc1nnc(NC(=O)c2ccc(Br)s2)s1,0,0.3437666,7152 -153590,C=CCNC(=O)CSc1ccc(Cl)cc1,0,0.19911635,13991 -153591,Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2,0,0.36720043,6437 -153606,Cc1ccc(C(=O)c2cncc(Br)c2)cc1,0,0.36665073,6455 -153625,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.1863735,14897 -153633,c1ccc(OCc2nc3ccccc3s2)cc1,0,0.37390512,6243 -153657,O=C(COc1ccc(CO)cc1)Nc1ccc(F)cc1,0,0.27184007,9961 -153662,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cn2)n1,0,0.17229581,15890 -153669,CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.43728346,4696 -153675,CCOC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.12607679,19281 -153683,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccs1,0,0.21213837,13195 -153684,COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2C)cc1,0,0.09284529,21660 -153686,CS(=O)(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.13153358,18873 -153696,Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O,0,0.115111075,20137 -153697,Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.2377512,11679 -153706,O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccco1,0,0.18509492,14992 -153720,Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1,0,0.24702199,11159 -153773,Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1,0,0.09820891,21317 -153799,CCOc1ccc(C)cc1S(=O)(=O)n1ccnc1,0,0.2540071,10765 -153813,CC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1,0,0.06256476,23037 -153815,C=CCn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.17249879,15876 -153837,CCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C)c(Cl)c1,0,0.12632166,19264 -153841,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1F,0,0.20889951,13394 -153843,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.11796656,19928 -153862,CCOC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.19167975,14499 -153895,COCCCNCCOc1cc(C(C)C)ccc1C,0,0.37053367,6335 -153908,COc1ccc(CC(=O)Nc2cc(C)on2)cc1,0,0.16098996,16721 -153912,COc1ccc(C(=O)Oc2cccnc2)cc1OC,0,0.18745016,14809 -153913,CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1,0,0.2787187,9620 -153918,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.15220088,17358 -153936,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C,0,0.27301624,9907 -153949,Nc1ncnc2c1ncn2CCOc1ccccc1,0,0.27654606,9726 -153956,COc1ccc(Cl)cc1S(=O)(=O)NCc1cccs1,0,0.25625363,10659 -153979,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.046133965,23339 -153994,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C,0,0.23734665,11699 -154006,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.17729595,15524 -154023,Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1F,0,0.41171145,5235 -154037,CN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(C)(=O)=O,0,0.11263915,20330 -154047,CCN1CCn2c1nc(N1CCCCC1)nc2=O,0,0.27207544,9950 -154058,Cc1cc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)no1,0,0.16817857,16181 -154073,CCOc1cc(C(=O)Nc2ncccn2)cc(OCC)c1OCC,0,0.32598266,7754 -154087,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)o1,0,0.35714683,6747 -154098,COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1C,0,0.108696654,20621 -154101,Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCCC2)C2CCCCC2)c(C)c1,0,0.15755038,16959 -154105,CCc1cccc(C)c1NC(=O)c1cc(C)oc1C,0,0.32239255,7891 -154117,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)O)c1,0,0.10450642,20926 -154127,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.104146376,20953 -154130,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)ccc2OC)cc1Cl,0,0.11931067,19804 -154133,CCOCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.21187377,13204 -154135,O=C1CSC(=Nc2cc(Cl)ccc2Cl)N1,0,0.5952716,2172 -154159,CCc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1,0,0.6896365,1199 -154180,CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.22862963,12184 -154182,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1,0,0.18665244,14872 -154195,Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1,0,0.22723177,12253 -154240,CC(C)Cn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.4713111,4039 -154250,CCOc1ccc2nc(NS(C)(=O)=O)sc2c1,0,0.3742077,6235 -154262,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.06178439,23061 -154283,Cn1nnnc1SCC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.12307226,19519 -154288,CS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.15803519,16926 -154301,COCCNC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.1568614,17013 -154311,CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.40568405,5374 -154321,COC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC,0,0.21392517,13056 -154322,COc1cc(C(=S)N2CCCC2)cc(Cl)c1O,0,0.24965698,10999 -154336,COc1cccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1,0,0.44606858,4529 -154338,CCN1CCC(NC(=O)c2cc(OC)c(OC)cc2OC)CC1,0,0.15524904,17134 -154348,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.37846196,6115 -154349,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)cc1,0,0.3515092,6911 -154359,CCN(CC)CCCNc1nnc(C)c(=O)[nH]1,0,0.10713112,20729 -154366,CCOc1ccccc1N1CCN(C(=O)c2cc(C)oc2C)CC1,0,0.40036547,5518 -154374,CCOc1cc(C(=O)NCCOC)ccc1OC,0,0.1319695,18840 -154377,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.23990817,11568 -154380,CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.27555585,9774 -154391,CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1,0,0.56620175,2546 -154418,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.2247351,12399 -154423,CCCOc1ccc(CC(=O)NCc2ccco2)cc1OC,0,0.2563993,10656 -154437,Cc1cc(C)cc(OCCCC(=O)O)c1,0,0.16713864,16254 -154442,Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.081360996,22293 -154451,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccnc1,0,0.25717074,10619 -154453,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1,0,0.2487885,11053 -154475,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccccc1,0,0.08060606,22318 -154479,CCN(CC)C(=O)COc1ccc(Br)cc1Cl,0,0.1675691,16222 -154496,CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21,0,0.7168878,978 -154505,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2cc(C)ccc2C)c1C,1,0.39596632,5616 -154526,CS(=O)(=O)NCCSCc1ccccc1,0,0.18097919,15279 -154529,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)C1,0,0.31559208,8109 -154536,Cc1ccccc1N1CCN(C(=O)C2CCCCC2)CC1,0,0.16539861,16379 -154543,C=CCOc1c(CNc2nccs2)cccc1OCC,0,0.32145,7924 -154553,COc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.6899996,1194 -154576,O=C(COc1ccccc1)Nc1ncc2c(n1)CCCC2=O,0,0.12735337,19188 -154589,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)n1,0,0.20664258,13552 -154605,CC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O,0,0.11967982,19768 -154616,COCCNc1oc(COc2cccc(C)c2)nc1C#N,0,0.4027218,5449 -154617,CCSCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,0,0.14153841,18169 -154619,Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccco4)n23)cc1,0,0.19746906,14096 -154620,CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1,0,0.2249676,12389 -154624,COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(C)C,0,0.4012107,5494 -154632,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.18598413,14923 -154676,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCSC1=O,0,0.2212602,12606 -154698,N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O,1,0.26074895,10460 -154711,O=C1CCC(=O)N1OCCCOc1ccc(Br)cc1Cl,0,0.29835543,8795 -154718,COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20471571,13659 -154729,Cc1ccc(SCc2nc(-c3ccccn3)no2)cc1,0,0.34892952,6984 -154732,COc1cccc(C(=O)NC2=NCCS2)c1OC,0,0.21683982,12866 -154745,COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1,1,0.27357277,9877 -154750,CCC(=O)c1ccccc1OCCCn1cncn1,0,0.22399509,12441 -154757,CCOc1ccccc1NC(=O)CCc1ccc(C)o1,0,0.32495075,7798 -154764,N#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1,0,0.37254792,6280 -154770,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)O)c1,0,0.12471885,19383 -154773,C=CCN(CC=C)C(=O)CCCC(=O)N(CC=C)CC=C,0,0.4158788,5138 -154788,CCOc1ccc(C)cc1S(=O)(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.4442761,4565 -154812,Nc1nncn1C(=O)c1cc(Br)ccc1Cl,0,0.20264384,13780 -154829,CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccccc1,0,0.13155049,18870 -154841,COCCSc1ccccc1C(=O)NCCCn1ccnc1,0,0.21887632,12759 -154844,COc1cccc2cc(C(=O)N3CCN(c4ncccn4)CC3)c(=O)oc12,0,0.19524722,14256 -154849,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1,0,0.1691898,16101 -154885,COc1ccccc1Nc1nc(N)nc(CSc2ncccn2)n1,0,0.4506468,4419 -154900,COc1ccc(C2(C(=O)NC(C)C)CCCC2)cc1OC,0,0.18644547,14890 -154912,CC(=O)Nc1ccc(Cl)c(C(N)=O)c1,0,0.17461123,15719 -154955,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,0,0.13702181,18470 -154970,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.10804685,20670 -154994,CC(C)OC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.37639588,6174 -155010,CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.11250693,20339 -155014,CCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,1,0.14792599,17704 -155018,CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12,0,0.261487,10424 -155049,C=C(C)CSc1nc2nc(C)cc(C)n2n1,0,0.104493454,20930 -155056,COC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.1671304,16256 -155057,C=CCc1cccc2cc(C(=O)NC)c(=O)oc12,0,0.2342656,11863 -155067,COc1cccc(-c2nc(-c3ccccn3)no2)c1OC,0,0.32981837,7612 -155074,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.23455542,11842 -155097,Cc1nc2ccccc2n1CC(=O)NCc1ccccc1,0,0.22537595,12364 -155116,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nccs1,0,0.13143197,18880 -155118,CC1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2ccccc2C1=O,0,0.17809717,15472 -155132,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(Cl)cc1,0,0.11807945,19916 -155137,CC(C)CC(=O)NCC(C)NC(=O)CC(C)C,0,0.07575078,22545 -155186,COC(=O)c1ccccc1OCC(=O)NC1CCCCC1,0,0.10194637,21090 -155195,O=C(O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.15285712,17304 -155204,COC(=O)Nc1nn(Cc2ccccc2F)cc1Br,0,0.20639062,13575 -155228,COc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC,0,0.05167122,23275 -155232,COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1,0,0.5313538,3038 -155241,COc1ccc(Cl)c(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)c1,0,0.2762784,9739 -155276,O=C(CCCN1C(=O)CCC1=O)Nc1cccc(C(F)(F)F)c1,0,0.11315917,20288 -155310,Cc1occc1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.17786868,15481 -155319,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1,0,0.84509593,220 -155364,O=C(Nc1ccncc1)Nc1ccc(F)cc1F,0,0.14074002,18213 -155366,CCOC(=O)C1C(=O)CC(=O)CC1CC(C)SCC,0,0.13720514,18456 -155382,CCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.2510045,10933 -155383,Cc1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.40102696,5497 -155412,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1C,0,0.11897632,19839 -155424,CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.33005774,7605 -155430,Cc1ccnc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,0,0.584279,2320 -155470,CCOc1ccc(C(=O)Nc2cc(C)on2)cc1OCC,0,0.22894253,12166 -155482,CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C,0,0.2591777,10529 -155502,CN1CCN(/C=N/c2c(C#N)cnn2-c2ccccc2)CC1,0,0.3592186,6691 -155505,CCOCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.10740318,20710 -155516,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1,0,0.22226891,12538 -155521,COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(=O)[nH]3)n2)cc1OC,0,0.65559655,1486 -155529,CNC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O,0,0.11004584,20540 -155553,O=C(Nc1ccon1)c1sc2cc(F)ccc2c1Cl,0,0.44160172,4615 -155566,C=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S,0,0.34210062,7196 -155582,Cc1c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cccc1C(=O)O,0,0.2068822,13533 -155587,Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1,0,0.26433367,10275 -155610,Cc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23978858,11571 -155622,Cc1noc(C)c1C(=O)Nc1ccon1,0,0.16180116,16660 -155674,Cc1ccc2cccc(OC(=O)N3CCCC3)c2n1,0,0.2749058,9804 -155684,COc1cccc(OCCOc2c(OC)cccc2OC)c1,0,0.5173738,3274 -155696,Cc1cc(Cl)c(S(N)(=O)=O)cc1OCC(N)=O,0,0.103839114,20968 -155705,O=C(O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O,0,0.27643585,9729 -155714,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(Cl)cc2)no1,0,0.24930054,11022 -155722,CCCCS(=O)(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.33253995,7515 -155724,COC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.18229409,15173 -155727,CCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20574449,13608 -155754,Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3,0,0.52992404,3064 -155755,COc1cc(OC)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OC,0,0.115463674,20113 -155757,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.17120768,15951 -155767,Cc1cc(C)nc(SCC(=O)NC2=NC(=O)C(C)S2)n1,0,0.1082668,20649 -155781,Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O,0,0.13794275,18407 -155820,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.19949368,13969 -155831,COC(=O)NCCOc1cc(C)ccc1C,0,0.2022035,13811 -155860,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCC3,0,0.5049174,3474 -155907,CCCCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,0,0.16897196,16116 -155926,CCOc1ccccc1C(=O)Nc1ccccc1C(N)=O,0,0.23016761,12095 -155941,COC(=O)c1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14234163,18117 -155975,COC(=O)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12,0,0.20800933,13462 -156017,CCCC(=O)Nc1ccccc1NC(=O)CCC,0,0.12383347,19463 -156029,COC(=O)c1ccc(C(=O)OC)c(NC2=NS(=O)(=O)c3ccccc32)c1,0,0.3396513,7280 -156042,CCCOc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.24315104,11372 -156051,c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.3273084,7700 -156056,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)n2ncnc2N1,0,0.28071472,9512 -156063,COc1ccccc1OC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.22563091,12352 -156066,Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCC(C)C,0,0.18868886,14712 -156074,COc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)c(OC)c1,0,0.38045028,6060 -156079,N#Cc1nc(COc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.7026015,1093 -156096,CC(C)CNc1cc(=O)n(C)c(=O)n1C,0,0.17943294,15389 -156098,COC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC,0,0.17059569,15987 -156102,Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3)o2)c1,0,0.22480491,12394 -156133,COC(=O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2,0,0.11065769,20491 -156154,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccncc2)CC1,0,0.13900937,18337 -156175,O=C(NCc1ccco1)NCC(F)(F)F,0,0.19302292,14403 -156187,CN(c1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1,0,0.1367771,18492 -156189,CCOc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,0,0.60893434,1989 -156207,CCCn1c(NCc2cccc(OC)c2O)nc2ccccc21,0,0.6114043,1960 -156217,CC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1,0,0.15736444,16980 -156249,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.110356316,20520 -156266,Clc1ccccc1OCCn1ccnc1,0,0.2727525,9917 -156294,CCN1C(=O)CC(n2c(C)nc3ccccc32)C1=O,0,0.17192656,15913 -156308,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1,0,0.14501156,17924 -156315,COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1,0,0.18187137,15216 -156333,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1,0,0.3632372,6566 -156336,Cc1ccc(C(C)C)c(OCCNS(C)(=O)=O)c1,0,0.3199002,7964 -156341,CCOC(=O)c1cc(NC(=O)c2cc(C)on2)cc(C(=O)OCC)c1,0,0.33362827,7481 -156342,CCCCc1nnc(NC(=O)C=C(C)C)s1,0,0.24171582,11457 -156371,O=S(=O)(NCC1CCCO1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.18885411,14699 -156379,CCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.45771906,4285 -156416,Cc1ccc(CN2C3=NC(=O)CN3c3ccccc32)cc1,0,0.5023394,3513 -156417,CC(C)C1Cc2[nH]c(=O)c(C(=O)O)cc2CO1,0,0.10833862,20644 -156425,COc1ccccc1C(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.22960898,12130 -156442,Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,0,0.611822,1956 -156447,O=C(CSc1ncn[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.27824536,9638 -156473,CCCCCCC(=O)Nc1ccc(Cl)cn1,0,0.24293816,11394 -156474,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.2317128,12014 -156489,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCOCC1,0,0.14515293,17914 -156491,c1ccc(OCCn2cnc3ccccc32)cc1,0,0.3090169,8370 -156500,CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1,0,0.27879462,9617 -156507,C=CCn1c(=O)n(CC=C)c2c(C)cc(C)cc21,0,0.63046014,1752 -156522,CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1,0,0.2044301,13684 -156523,Cn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.1393275,18311 -156532,COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1,0,0.5619632,2595 -156539,CN(C)CCNC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.16712885,16257 -156540,COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O,0,0.30317372,8593 -156555,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)cc(Cl)c1OC,0,0.35718894,6745 -156559,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccco2)c1,0,0.251972,10872 -156577,COc1ccccc1/C=C/CN1CC(C)OC(C)C1,0,0.2864649,9252 -156590,CS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1,0,0.2041894,13695 -156602,COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.0737912,22651 -156616,CCCc1cc(C(=O)Nc2nnc(C)s2)cs1,0,0.18292938,15122 -156623,COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1,0,0.6443987,1602 -156667,COc1ccc(C(N)=O)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.13650757,18518 -156676,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(C)c1,0,0.18740511,14811 -156688,CCOC(=O)c1sc2ncn(C(C)C(=O)OC)c(=O)c2c1C,0,0.23790045,11673 -156722,NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.07724171,22475 -156743,O=C(O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1,0,0.15184107,17382 -156768,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.6101779,1972 -156816,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCC(C)C,0,0.089755714,21845 -156825,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.06781433,22876 -156847,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.12662655,19239 -156883,CCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F,0,0.16728625,16240 -156898,COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC,0,0.24780355,11112 -156918,C=CCn1c(N)c(C(=O)N2CCOCC2)sc1=S,0,0.10238303,21065 -156920,CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC(N)=O,0,0.14324343,18045 -156932,COc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.18439172,15044 -156944,CCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccc(C)c(C)c1,0,0.21207498,13197 -156947,CCOc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OCC,0,0.15150988,17411 -156963,CCC(=O)Nc1cc(C(C)C)c(O)cc1C,0,0.2908498,9068 -156964,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)nc1,0,0.2638855,10301 -156998,CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.118023634,19919 -157029,Cc1ccc(CNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)o1,0,0.60363865,2067 -157031,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.86347955,155 -157051,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2,0,0.3525942,6872 -157054,CCCCN1C(N)=NC[C@@H]1CCCCN,0,0.0940076,21580 -157065,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.30663732,8456 -157068,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccccc2)=NO1,0,0.19701149,14119 -157078,COCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C,0,0.11889544,19852 -157090,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1,0,0.3499715,6956 -157106,CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.09639318,21426 -157107,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.1990079,14000 -157162,CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.09853774,21295 -157174,CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C,0,0.12928694,19039 -157175,CCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.12111986,19670 -157194,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.17162554,15933 -157200,CC(C)(C)CN1C(=O)C(=O)NC[C@@H]1CCCCN,0,0.15822366,16909 -157211,c1ccc(-c2nnc(C3CC(c4ccncc4)=NO3)o2)cc1,0,0.27041924,10031 -157213,Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.5456185,2833 -157219,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.3361695,7400 -157222,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.6932385,1166 -157223,CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.38665822,5871 -157251,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0,0.2959405,8879 -157267,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,0,0.6792135,1289 -157275,CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0,0.6899635,1195 -157302,CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,0,0.6285099,1776 -157327,CNCCc1ccc(O)c(O)c1,0,0.17003486,16038 -157334,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.37485218,6211 -157344,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.39392623,5673 -157355,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.14071961,18214 -157381,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.37861508,6108 -157393,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)O,0,0.16009776,16783 -157396,CCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCCC,0,0.16235717,16615 -157420,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,0,0.22581269,12344 -157426,CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1,0,0.3437066,7153 -157453,COc1cccc(N2CCN(C(=O)C3C4C=CC5(CN(Cc6ccccc6Cl)C(=O)C35)O4)CC2)c1,0,0.3135414,8185 -157478,Cn1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.5486553,2789 -157495,COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1,0,0.12885313,19078 -157516,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.2303478,12086 -157517,c1ccc(-c2ccc3ccccc3n2)cc1,0,0.7047571,1075 -157533,CN1C(C(=O)NCc2ccco2)CC2Cn3c(nc4ccccc43)C21,0,0.23104765,12055 -157540,CC[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.06398927,22991 -157546,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.14910004,17592 -157604,C[C@H]1CCC[C@]2(CC(=O)c3cc(F)ccc3O2)C1,0,0.059184283,23123 -157605,CCCNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.25762445,10600 -157607,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.80861455,386 -157620,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1376046,18434 -157636,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(Br)cc1,0,0.33986172,7270 -157640,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.13330646,18742 -157642,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.20241675,13793 -157645,O=c1c(Oc2ccccc2)coc2cc(O)cc(O)c12,0,0.5119687,3350 -157696,CC(=O)Oc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OC(C)=O)c1,0,0.79110974,481 -157744,CCC(C)[C@H]1CNCCN1CCc1cccc2ccccc12,0,0.34663653,7060 -157782,CC(C)NC(=O)c1onc(CSc2ccncc2)c1C(=O)NC(C)C,0,0.14194383,18145 -157795,CC(C)CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.3216786,7915 -157810,Cc1cc(C)cc(SCc2noc(C(=O)NCCC(C)C)c2C(=O)NCCC(C)C)c1,0,0.2641173,10288 -157819,c1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.22724679,12252 -157835,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2O)c1,0,0.3678639,6421 -157839,COc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.34189624,7206 -157840,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3c(O)cccc23)c1,0,0.6213775,1863 -157844,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2Br)=NO1,0,0.33744943,7358 -157850,COC(=O)c1c(C)cc(O)cc1O,0,0.24177255,11455 -157866,CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)C32)C1,0,0.33204868,7530 -157879,CCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21,0,0.10122907,21144 -157902,CN(C)C(CNC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1,0,0.16709575,16261 -157914,COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc(OC)c1OC,0,0.22218621,12543 -157944,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.19641079,14173 -157960,O=C1Nc2ccccc2C1=O,0,0.33372092,7477 -157964,NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1,0,0.27747473,9678 -157970,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.2822303,9434 -157978,CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCc3ccccc3)CCCO2)cc1,0,0.26141784,10432 -157986,O=C(NCc1ccccc1)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.3217218,7913 -158033,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1,0,0.21934426,12735 -158035,C=C1CC2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C,0,0.16788177,16196 -158037,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.26186737,10403 -158044,COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@@]3(C)NC(=O)c1ccccc1)[C@@H]2C,0,0.19818683,14052 -158054,COc1c(Cl)cc(C(=O)O)cc1Cl,0,0.2096305,13350 -158059,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1,0.33637583,7389 -158076,COc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.12221863,19598 -158105,CC(C)CNC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.2918359,9035 -158107,Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)[nH]c1=O,0,0.18919162,14674 -158113,Cc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)c(C)c1,0,0.5830988,2333 -158131,CCC1=CC(c2ccccc2)n2ncnc2N1,0,0.16094634,16723 -158151,Cc1ccc(N=Cc2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)cc1,0,0.32554927,7774 -158160,CCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1,0,0.22652672,12297 -158166,CCc1nnc(SCc2ccc([N+](=O)[O-])cc2)nc1CC,0,0.26629016,10193 -158171,Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1,0,0.74046093,796 -158186,CCOc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1,0,0.82113445,329 -158191,CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2ccccc2)c1)C(=O)O,0,0.17329164,15816 -158193,COc1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.8515811,198 -158242,COc1ccccc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.21050988,13293 -158247,OCCCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,1,0.80849797,388 -158266,O=C(C[n+]1ccccc1)Nc1ccccc1,0,0.24242012,11422 -158283,COc1c[nH]n(-c2ccccc2)c(=O)c1=O,0,0.18653633,14882 -158288,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.1313244,18888 -158294,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1cccc(Br)c1,0,0.2837674,9372 -158297,O=C(NCCCCc1ccccc1)c1ccccc1Br,0,0.22432198,12426 -158308,O=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.17390819,15770 -158313,CCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.4992974,3567 -158319,CC(C)(C)c1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.18521488,14981 -158325,NC1=NC(c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C(N)=N1,0,0.54859215,2790 -158330,O=c1cc(-c2ccccc2)c2ccc(O)cc2o1,0,0.6843381,1246 -158333,Cc1ccc(SCC(=O)Nc2nncs2)cc1,0,0.12532645,19339 -158346,N/C(=N\NS(=O)(=O)c1ccccc1Cl)c1ccccn1,0,0.24427691,11310 -158370,CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O,0,0.4816816,3857 -158384,CN(N)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.2824583,9420 -158389,FC(F)(F)c1nc(SCc2ccccc2)n[nH]1,0,0.17467926,15716 -158392,COC(=O)c1ccccc1Oc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.709465,1035 -158405,Cc1ccc(NC(=O)Nc2ccccc2)nc1,0,0.29352942,8959 -158409,Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1,0,0.14857452,17651 -158410,Cc1ccc(N2C(=O)CCC2=O)c(C)c1,0,0.27639058,9732 -158414,O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)Nc2ccccc2O)c1,0,0.44252208,4600 -158422,COC(=O)CC1(C(=O)OC)Oc2ccccc2C(=O)N1c1ccc(F)cc1F,0,0.20812729,13452 -158427,COc1ccccc1OCCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.24076901,11515 -158436,Cc1cccc(C)c1NC(=O)C1CC2CCC1C2,0,0.24047956,11534 -158461,O=C(Nc1ccc(Cl)cc1)C1CCCC1,0,0.23558955,11789 -158466,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1,0,0.73609954,826 -158489,CC(C)c1ccccc1OCCCCN1CCCCC1,0,0.27134383,9978 -158523,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,0,0.6223508,1850 -158596,CCC(C(=O)NC1CCCCCC1)c1ccccc1,0,0.18059023,15300 -158605,Cc1cccc(C(=O)NC(=S)NCc2ccccc2)c1,0,0.24326158,11364 -158624,COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1OC,1,0.35594797,6782 -158634,Cc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1,0,0.27475798,9814 -158688,COc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.26758447,10145 -158691,Cc1ccc(C(=O)NC(C)c2ccc(C)c(C)c2)s1,0,0.44664073,4506 -158706,Cc1ccc(C)c(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.3875893,5847 -158721,Cc1csc(NC(=O)C(Cl)c2ccccc2)n1,0,0.28420794,9349 -158747,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2C)cc1,0,0.34829944,7007 -158748,CCC1CCC/C1=N\NC(=O)c1ccc(Cl)cc1,0,0.21858239,12773 -158751,O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCBr,1,0.34628233,7074 -158757,CC1=C(C(=O)OCCOC(C)C)C(c2cccc3ccccc23)NC(=O)N1,0,0.3285123,7652 -158759,O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1Cl,0,0.09121061,21751 -158760,CC1(C)CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.15688632,17011 -158761,COc1ccc(NC(=O)C2CCOC2=O)cc1,0,0.15169512,17391 -158770,O=C(Nc1cccc(Br)c1)C1CCCC1,0,0.22641478,12305 -158776,O=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1Cl,0,0.75369817,712 -158781,CCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1,0,0.27939904,9582 -158787,Cc1ccc(C2=CSC3=NCCN23)cc1,1,0.28772527,9202 -158788,CCOc1ccccc1/C=C(\C#N)C(=O)NC1CC1,0,0.49380296,3642 -158796,O=S(=O)(NCCCc1ccccc1)c1ccc(Br)cc1,0,0.27219653,9947 -158810,Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1C,0,0.56131923,2604 -158829,Cc1cc2c(cc1C)N(Cc1ccc(Cl)cc1)C1=NCCCN12,0,0.70642453,1063 -158836,O=C(Cc1ccccc1)Nc1ncccc1Cl,0,0.2093111,13371 -158842,COC(=O)c1sccc1NC(=O)c1cccc(F)c1,0,0.23000626,12107 -158864,COc1cccc(NC(=O)C2CCOC2=O)c1,0,0.14819163,17678 -158876,CN(C(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,0,0.47157076,4030 -158878,CCOc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O,0,0.5510183,2748 -158893,Cc1ccccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.33067274,7579 -158935,Cc1ccccc1N=Cc1ccc[nH]1,0,0.36464712,6513 -158955,Cc1cccc(NC(=O)C2CC3CCC2C3)c1C,0,0.33751932,7354 -158963,CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1,0,0.45327318,4365 -158974,CC1CCC/C(=C\c2ccc(O)cc2)C1=O,0,0.60957384,1983 -159004,Cc1csc(NC(=O)c2ccc(C)s2)n1,0,0.45353878,4361 -159009,O=C(NCCCNC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl,0,0.50594914,3460 -159018,CC(C)Oc1ccccc1/C=N/NC(=O)C1CC1,0,0.2906087,9076 -159029,FC(F)(F)c1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.33140978,7554 -159037,O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1Br,0,0.14508964,17921 -159054,Cc1ccc(C(=O)CCC(=O)Nc2cccc(C)c2)cc1,0,0.3042335,8556 -159055,Cc1ccc(C(=O)CCC(=O)Nc2ccccc2C)cc1C,0,0.2378084,11677 -159065,O=C(C=C1NCCN1)c1ccccc1,0,0.43002015,4836 -159069,Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.578113,2389 -159085,COc1cc(/C=C2/CC(C)OC2=O)c([N+](=O)[O-])cc1OC,0,0.47177517,4027 -159105,COc1ccccc1C(=O)N/N=C(\C)c1cccnc1,0,0.24611017,11212 -159107,CCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.5301796,3059 -159108,CSc1ccc(C2NN=C(c3ccccc3)S2)cc1,0,0.58291245,2337 -159110,COc1ccc(S(=O)(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.20067127,13889 -159115,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br,0,0.62451726,1827 -159131,COc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1OC,0,0.8103649,381 -159137,CCN(C(=O)Cn1c([N+](=O)[O-])cnc1C)c1ccccc1,0,0.21533881,12960 -159140,CCCOc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.4472763,4489 -159154,CCS(=O)(=O)NCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.33230597,7523 -159158,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0,0.41252336,5218 -159164,O=C(O)c1ccccc1-c1cc2ccccc2[nH]1,0,0.28501925,9310 -159178,CC(=O)OCCN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.14833602,17665 -159190,CN1C(=O)C(c2ccccc2)C(=O)N(C)C1=O,0,0.22790875,12216 -159199,COc1ccc2c(c1O)C13CCN(C)C(C2)C1CCC(=O)C3,0,0.31397355,8168 -159203,CN(C)Cc1ccccc1CCc1ccccc1,0,0.32847396,7655 -159206,CN1CCN(C2Cc3cc(F)ccc3Sc3ccc(Cl)cc32)CC1,1,0.7641153,636 -159212,COc1cc(O)c(CCC(=O)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.372222,6292 -159216,COC(=O)Cc1cc(C)cc2c(=O)cc(-c3ccoc3)oc12,0,0.38780528,5841 -159221,CCc1ccccc1C1C(=O)c2ccccc2C1=O,0,0.3977009,5575 -159232,COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1,0,0.49110365,3698 -159234,Cc1cccc(C(=O)c2cn[nH]c2-c2ccc(C)cc2O)c1,0,0.7519558,725 -159238,OCc1cccc[n+]1Cc1ccccc1,0,0.22621508,12314 -159283,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12,0,0.69030493,1189 -159293,NC(=S)NC(c1ccccc1)c1ccncc1,0,0.18214527,15185 -159332,CC1(C(=O)[O-])CCCC2(C)c3cc(O)ccc3CCC12,1,0.26458973,10263 -159335,O=C(O)Cc1ccc2ccc3ccccc3c2c1,0,0.45803916,4280 -159342,Cc1cc2[nH]c3ccccc3c2cn1,0,0.39752117,5577 -159359,Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1,0,0.4918766,3683 -159375,CC1=N/C(=C\c2ccccc2Cl)C(=O)O1,0,0.5335321,3009 -159376,CCN(CC)CCn1c(/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.39244163,5719 -159410,O=C(NN1CCOCC1)c1ccc(Br)cc1,0,0.1876691,14795 -159413,COc1ccc(CCC(=O)c2ccc(OC)cc2)cc1,0,0.60004175,2110 -159422,CCOC1=CC(=O)N(Cc2ccccc2)C1,0,0.26858693,10101 -159430,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1,0,0.17045856,16003 -159435,CC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.53544545,2986 -159473,CCOc1ccc(C)cc1S(=O)(=O)n1cnc2ccccc21,1,0.42700544,4898 -159475,Cc1ccc(C(C)NC(=O)c2cccs2)cc1,0,0.2097901,13336 -159480,Clc1ccc2scc(CN3CCCC3)c2c1,0,0.31822094,8018 -159487,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1C,0,0.5479423,2797 -159540,Cc1cccc2c1Sc1ccc(Cl)cc1CC2N1CCNCC1,1,0.718119,966 -159543,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(F)cc1,0,0.5896062,2244 -159547,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccccc1,0,0.16447558,16454 -159548,CSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.0965073,21415 -159552,O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1,0,0.08910315,21884 -159554,C=C(c1ccccc1Cl)[n+]1ccccc1,0,0.32578978,7765 -159559,N#Cc1ccccc1CCN1C(=O)c2ccccc2C1=O,0,0.228895,12169 -159565,CCN1C(=O)Nc2cccc3cccc1c23,0,0.32320926,7855 -159569,CC(=O)OC1CCC2(/C=N/O)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,0,0.36340544,6560 -159570,O=C(NC(=S)Nc1ccc(O)cc1)c1cncc(Br)c1,0,0.33065394,7580 -159585,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.48508546,3803 -159619,Cc1oc2ccc(O)cc2c1C(=O)c1ccc(F)cc1,0,0.72138053,938 -159620,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC)cc1,0,0.69859004,1131 -159639,COc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,0,0.44016194,4642 -159647,Cc1cc(C)cc(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.5047258,3479 -159664,Nc1nc(Cl)cc(=O)n1Cc1ccc(Cl)cc1,0,0.51546574,3302 -159669,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1,0,0.3350733,7433 -159697,COC(C)c1oc2c(C)c3oc(=O)cc(C)c3cc2c1C,0,0.550407,2763 -159700,CCCCOc1ccc(C(=O)NN2CCOCC2)cc1,0,0.19017877,14617 -159718,CC1CCC2[C@@H](C)C(=O)OC3O[C@]4(C)CCC1C32OO4,0,0.35883707,6701 -159729,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1,0,0.3077878,8415 -159731,Cc1cc(C)c(S(=O)(=O)NC2CC3CCC2C3)c(C)c1,0,0.2724286,9929 -159744,Brc1ccsc1/C=N/Nc1ccccc1,0,0.4332008,4776 -159748,Cc1cc(O)cc(=O)n1Cc1ccccc1,0,0.3279859,7671 -159762,Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O,0,0.82570946,307 -159767,O=S(=O)(NC1CC1)c1ccc(Cl)cc1,0,0.17909425,15413 -159792,OC(c1cccc(Cl)c1)c1nccc2ccccc12,0,0.565518,2558 -159803,Cc1ccc(-n2c(C)nc3ccsc3c2=O)cc1,0,0.33507022,7434 -159817,COc1cc(OC)cc(C(=O)NCC(C)NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.18330157,15101 -159853,COc1cnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.7111889,1024 -159859,O=[N+]([O-])c1cccnc1Sc1ccccc1Cl,0,0.4748371,3978 -159866,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2764259,9730 -159868,CC(C)(C)S(=O)(=O)c1ccccc1-c1noc(-c2ccccc2)c1C(N)=O,0,0.45976746,4247 -159895,COc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OC)c1OC,1,0.81512266,363 -159913,Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1,0,0.31570208,8105 -159929,O=C(Nc1ccc(Cl)cc1F)c1cccc2ccccc12,0,0.6943697,1160 -159936,Cc1ccc(S(=O)(=O)NC2CC2)cc1[N+](=O)[O-],0,0.16885935,16125 -159943,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)o3)n2)o1,0,0.45804515,4279 -159954,C=CCS(=O)(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.10637727,20786 -159966,COc1cc2c(cc1OC)C(c1c(Cl)cccc1Cl)NC(=O)C2,0,0.6578123,1465 -159975,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccccc2)cc1,0,0.124005854,19446 -159980,COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.44518998,4548 -159982,CCC(C(=O)Nc1ccc([N+](=O)[O-])cn1)c1ccccc1,0,0.35422006,6836 -159991,CC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1,1,0.29072353,9070 -159998,COc1ccc(C)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.35210514,6885 -160001,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCC2)c1,0,0.3295605,7618 -160014,Cc1ccc(C(C)C)c(OCC#CCN2CCOCC2)c1,0,0.20039728,13906 -160015,Cc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1,0,0.2967239,8849 -160021,O=C(CN1CCCC1)Nc1ccc(Br)cc1[N+](=O)[O-],0,0.16477603,16431 -160026,CCc1ccc2[nH]c(=O)c(-c3ccccc3)c(O)c2c1,0,0.70573014,1071 -160031,Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1,0,0.2726747,9919 -160040,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,1,0.13728997,18450 -160041,COc1cc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl,0,0.24274102,11410 -160055,Clc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1,0,0.43740386,4695 -160061,COc1ccc(C(=O)C2CCCN(Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1,0,0.5313051,3040 -160069,COc1ccc(NC(=O)c2cc3ccccc3o2)cn1,0,0.39622208,5611 -160070,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccnc(Cl)c1,0,0.27851185,9627 -160106,NC(=NCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.26796344,10124 -160115,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.12743741,19184 -160120,O=C(NCCc1cccc(Cl)c1)c1cc2ccccc2oc1=O,0,0.3874792,5851 -160129,CC1CN(CCOc2ccc(Cl)c(Cl)c2)CC(C)O1,0,0.3853545,5903 -160154,O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1,0,0.46996978,4063 -160155,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.3332609,7495 -160157,CC(=O)Nc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.17270687,15860 -160170,COc1ccc(CN2CCN(CCSc3ccc(C)cc3)CC2)c(OC)c1OC,0,0.6176381,1890 -160176,CC(C(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.17947842,15386 -160177,CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.46762115,4116 -160200,CC(C)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.3169062,8058 -160239,Cc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.28165716,9459 -160248,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.10137294,21135 -160252,O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1,0,0.41431928,5181 -160257,C=CCc1ccc(OCCn2cncn2)c(OC)c1,0,0.16567591,16356 -160296,CCc1ccccc1OCCCCN1CCCCC1,0,0.2744883,9828 -160304,Cc1ccc(OCCCn2ccnc2)c(Br)c1,0,0.23658368,11735 -160308,C=CCc1cc(Cl)ccc1OCCn1ccnc1,0,0.11907654,19829 -160322,CCn1c(=O)n(CC)c2cc(NC(=O)C(C)c3ccccc3)c(Br)cc21,0,0.24776702,11114 -160324,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1,0,0.1731546,15826 -160328,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.109040834,20599 -160352,Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1,1,0.28215688,9438 -160400,CCc1ccccc1OCCCN1CCCC1,0,0.21408598,13043 -160403,Clc1ccc(Cl)c(OCCN2CCCC2)c1,0,0.38486704,5918 -160415,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccnc3)=NO2)cc1,0,0.44998318,4431 -160418,O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl,0,0.32151994,7919 -160420,COc1cc(Cl)cc(CN2CCC(CCC(=O)NC3CC3)CC2)c1OC,0,0.16625668,16313 -160424,CCCCn1c(Nc2ccc(OC)cc2)nc2ccccc21,0,0.49039575,3715 -160426,COC(=O)c1cccc(COC(=O)c2cc3ccccc3oc2=O)c1,0,0.32990307,7611 -160435,COc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2,0,0.51800877,3262 -160466,O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1,0,0.4448289,4554 -160472,CCc1cccc(NC(=O)C2CC2c2ccccc2)c1,0,0.34674892,7053 -160486,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(F)cc2F)cc1,0,0.4378059,4686 -160487,CC(=O)c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.43007475,4833 -160490,CCc1ccc(NC(=O)CCc2ccc(CC)o2)cc1,0,0.36456308,6514 -160497,CCCc1ccc2oc(C(=O)N(C)CCn3ccnc3C)c(C)c2c1,0,0.38248828,6002 -160505,O=C(c1ccc(Br)o1)N1CCN(Cc2ccccc2Cl)CC1,0,0.18925522,14668 -160507,Cc1ccc(OCC(O)CNC2CCCC2)c(C)c1,0,0.2545783,10737 -160513,Cc1cc(C)c(C)c(OCCN2CC(C)OC(C)C2)c1,0,0.30379152,8573 -160514,COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccc(F)cc1,0,0.45297125,4374 -160519,CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)C1CCCCC1,0,0.1517193,17389 -160524,Cc1ccc(N(C(C)C(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.1527396,17315 -160534,CN(CCOCCOc1ccc(F)cc1)Cc1ccccc1,0,0.42805672,4869 -160543,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)cc1,0,0.501105,3537 -160556,O=C(O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.2677183,10138 -160575,CCN1C(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2C1=O,0,0.25511748,10718 -160577,CSCCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.062329166,23046 -160588,CC(=O)c1ccccc1C(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.17935313,15398 -160599,COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1,0,0.24306633,11380 -160631,Cc1cccc(CCNC(=O)c2oc3c(C)c(C)ccc3c2C)n1,0,0.44299105,4591 -160689,COCCC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,0,0.20679927,13540 -160693,N#Cc1ccc(CSc2ccccn2)c(Cl)c1,0,0.20178838,13836 -160698,Cc1cc(Cl)c2oc(C(=O)N(CCO)Cc3ccccc3)c(C)c2c1,0,0.77558887,562 -160721,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)COC)C1,0,0.091101564,21758 -160723,COc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC,0,0.28364313,9377 -160742,COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.10169223,21113 -160746,CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.21972784,12704 -160752,COc1ccc(S(=O)(=O)NC2CC2)cc1Cl,0,0.1508919,17457 -160771,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1,0,0.28533638,9299 -160777,COc1ccccc1CN1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.38778883,5843 -160802,CCOC(=O)C1(CCCc2ccccc2)CCN(S(C)(=O)=O)CC1,0,0.1946695,14287 -160839,COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)CSC)CC2,1,0.25388858,10772 -160867,COCCN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C(C)C,0,0.30928594,8361 -160868,COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.12288088,19533 -160875,CC(C)n1nnc(-c2ccc(OCc3ccccc3F)cc2)n1,0,0.32295763,7867 -160881,CC(C)(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.38830963,5830 -160894,CCOc1ccccc1CN1CCN(C2CCC2)CC1CCO,0,0.20831563,13434 -160898,COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.4555187,4325 -160901,CSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.20809238,13454 -160911,COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4)C3)CC2)cc1,0,0.46338132,4186 -160912,COc1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)c(O)c1,0,0.48066688,3874 -160915,Cc1ccccc1OCCCC(=O)NC1CCCCC1,0,0.15941899,16818 -160918,COc1cc(Cl)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O,0,0.658622,1456 -160926,COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1OC,0,0.41678047,5119 -160946,COc1ccccc1N1CCC(N2CCN(CC(C)(C)C)C(CCO)C2)CC1,0,0.29928607,8756 -160948,COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)c(O)c1,0,0.32417607,7819 -160968,CCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1,0,0.22871037,12180 -160994,COc1ccc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)c(C)c1,0,0.16371529,16510 -161001,CCn1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)c2ccccc21,0,0.39393893,5671 -161004,CC(CCCC(C)(C)O)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.36885732,6391 -161006,CC(C(=O)N(C)C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.20455603,13678 -161008,COc1ccc(Cl)cc1C(=O)Nc1cccc2ncccc12,0,0.54491687,2843 -161030,COc1ccccc1CCN1CCCC(CN(C)C(=O)CCC(=O)N(C)C)C1,0,0.121249855,19662 -161032,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1c(F)cccc1F,0,0.25160217,10901 -161036,Cc1ccccc1CN1CCN(C2CCC2)CC1CCO,0,0.19045073,14589 -161043,COc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)c(Cl)cc1O,0,0.601399,2091 -161057,CC(C)CCN1CCN(Cc2coc3ccccc3c2=O)CC1CCO,0,0.23661181,11734 -161061,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1c(F)ccc(F)c1F,0,0.3719683,6298 -161064,COc1ccc(O)c(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1,1,0.34206003,7202 -161069,O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12,0,0.52514696,3143 -161078,COCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.18843347,14733 -161089,Fc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1,0,0.39807633,5569 -161092,CCOc1ccc(/C=C/C(=O)Oc2ccccc2)cc1,0,0.24312195,11373 -161099,Cc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)o1,0,0.3132808,8198 -161103,COc1cc(CN2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O,0,0.5184251,3255 -161107,CCOc1cc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)ccc1OC,1,0.41230974,5224 -161125,COC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)nc1,0,0.14918004,17584 -161161,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.48429883,3815 -161164,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.49555779,3622 -161171,O=C(Nc1ccccc1Cl)c1cc(=O)c2ccccc2o1,0,0.40745047,5332 -161174,Cc1ccc(OCCCC(=O)NC2CCCCC2)cc1,0,0.18850327,14725 -161180,O=Cc1ccc(N2Cc3ccccc3C2)cc1,0,0.5406209,2906 -161198,C=CCNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.10194824,21089 -161228,Cc1cc(C)c(S(=O)(=O)NC2CC2)c(C)c1,0,0.18970731,14642 -161230,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1OC,0,0.09761871,21355 -161231,COc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1,0,0.744006,770 -161235,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1,0,0.1874482,14810 -161242,Cc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1,0,0.83221424,274 -161246,COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)cc1OC,1,0.8982444,77 -161272,Cc1ccc(OCCN2CCOCC2)cc1C,0,0.21841148,12787 -161298,O=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O,0,0.22226346,12540 -161310,O=C(O)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.067247845,22900 -161334,Cc1cccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)c1,0,0.31795716,8027 -161376,CC(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.11013077,20537 -161383,CCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1,0,0.51834834,3256 -161409,Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C,0,0.40746328,5331 -161429,O=C(COc1ccc(F)cc1)N1CCCCCCC1,0,0.12713718,19203 -161432,CC(C(=O)NCc1ccccc1Cl)n1cc([N+](=O)[O-])cn1,0,0.13858743,18361 -161446,CN1C(=O)CSC1=Nc1ccc(Br)cc1,0,0.33049256,7591 -161453,Cc1cc(C)c(C)c(OCCCCN2CCCCC2)c1,0,0.35144812,6916 -161456,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)cc1,0,0.39394665,5670 -161457,O=C(Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.4498343,4435 -161461,CN(Cc1ccccc1)C(=O)Cc1ccccc1,0,0.22394301,12445 -161466,CCN(CC)C(=O)C1CCCN(Cc2ccc3ccccc3c2)C1,0,0.20524219,13631 -161502,CC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.2988109,8778 -161522,Clc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.42761007,4884 -161525,COc1cccc(C(=O)Nc2cccc3ccccc23)c1,0,0.37467164,6218 -161526,O=C(/C=C/c1ccccc1Cl)NC1CCCCC1,0,0.32313073,7857 -161532,CSc1nccn1C(=O)c1ccccc1[N+](=O)[O-],0,0.13320835,18752 -161533,CC1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1,0,0.634887,1707 -161537,COc1ccc(CCC(C)NCc2ccccc2OC)cc1,0,0.35004,6951 -161557,O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1,0,0.11321876,20283 -161590,Cc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.17916122,15408 -161626,CC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,0,0.2865456,9250 -161649,Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.53046846,3053 -161656,O=C(Nc1cccc2ncccc12)c1ccccc1F,0,0.28054425,9522 -161670,COc1ccc(C)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O,0,0.15042816,17492 -161678,COc1cc2c(cc1OC)C(C1c3cc4c(cc3CCN1C)OCO4)OC2=O,0,0.72566706,899 -161708,CCC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.2715387,9969 -161719,CCCCOc1ccc(CN2CCSCC2)cc1,0,0.2803886,9527 -161720,Cc1oc(/N=C/c2ccc(F)cc2)c(C#N)c1C,0,0.50467837,3480 -161735,C=CCOc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1,0,0.6208615,1869 -161740,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.10542972,20861 -161743,Cc1ccccc1CN(C)C1CCN(C)CC1,0,0.18831235,14741 -161745,CCC1CCC(N2CCN(c3cccc(OC)c3)CC2)CC1,1,0.2853668,9297 -161766,CCOc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1,0,0.2955337,8889 -161807,O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1,0,0.3071811,8439 -161810,CC(=O)Nc1ccc(CN2CCCCCC2)cc1,0,0.20747705,13495 -161812,COc1ccc(CN2CCSCC2)c(C)c1C,0,0.23998584,11566 -161817,O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.22828943,12201 -161818,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(Cl)cc1,0,0.20465195,13665 -161820,O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCO2,0,0.16918534,16102 -161831,O=C(COc1ccc(F)c(Cl)c1)N1CCCCCCC1,0,0.15327086,17264 -161834,CCC(C)c1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.17872636,15436 -161842,CC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.47809875,3917 -161886,Fc1ccccc1N1CCN(CCCc2ccccc2)CC1,0,0.3257975,7764 -161887,Fc1ccccc1N1CCN(CC2CCCCC2)CC1,0,0.2757116,9767 -161904,Cc1nc(-c2ccc(C(=O)Nc3cccc(F)c3)cc2)cs1,0,0.41192594,5231 -161920,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1,0,0.5735793,2456 -161922,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1O,0,0.5739419,2455 -161938,COc1cc(CNCCO)ccc1OCCc1ccccc1,0,0.28151897,9468 -161945,Fc1cccc(/C=N/Nc2nccnc2Cl)c1,0,0.45937055,4254 -161947,CC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1,0,0.4251309,4933 -161950,Cc1ccc(SCC(=O)NCc2ccccc2C)cc1,0,0.2661033,10206 -161952,COc1ccc(OC)c(C(C)NC(=O)C(C)Cc2ccccc2)c1,0,0.27341813,9885 -161965,COc1cccc(C(=O)N2CCCN(C)CC2)c1OC,0,0.12000087,19744 -161971,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1,0,0.40927455,5284 -161974,Cc1ccc(CC(=O)NC2CCN(C)CC2)cc1,0,0.1357117,18569 -161984,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1,0,0.35710713,6750 -162007,C=CCN1CCN(C(=O)CSc2ccccc2)CC1,0,0.15244436,17339 -162033,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(Cl)c1,0,0.1673292,16235 -162035,CCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.35389146,6849 -162036,CN(C)c1ccc(/C=N\Nc2ccccn2)cc1,0,0.38057536,6056 -162038,O=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.20276797,13768 -162056,Cc1ccc(Cl)cc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.15751944,16964 -162068,O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.43260178,4789 -162099,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1,0,0.27145648,9973 -162106,COc1cc(OC)c(C(=S)N2CCCC2)cc1OC,0,0.1474163,17755 -162117,O=C(Cc1ccccc1)Nc1ccc2[nH]ncc2c1,0,0.34267962,7182 -162142,COc1ccc(CCC(C)NCc2cc(OC)cc(OC)c2)cc1,0,0.43714845,4699 -162155,Cc1nc(NC(=O)CN2CCN(c3ccccc3F)CC2)sc1C(=O)N(C)C,0,0.29224247,9012 -162158,O=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1,0,0.29111284,9055 -162159,Fc1ccc(CN2CCSCC2)cc1F,0,0.13172846,18855 -162194,COc1ccc(CC(C)Nc2ccccc2F)cc1,0,0.34548843,7105 -162215,CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.215741,12933 -162221,COc1ccc(N2CCN(CC(=O)NC(C)c3ccccc3)CC2)cc1,0,0.24334566,11359 -162222,Cc1ccccc1N1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.36357695,6550 -162234,CCC(C)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.15888776,16860 -162237,O=C(NC1CCCCCCC1)c1cccnc1,0,0.16985105,16056 -162259,CCc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,0,0.26186085,10405 -162261,Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1,0,0.2743081,9835 -162267,CC(=O)Nc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.08994589,21839 -162269,COc1cccc(C(=O)Nc2cccc3cccnc23)c1OC,0,0.63162005,1735 -162272,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NS(C)(=O)=O)cc1,0,0.21530963,12961 -162279,COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1OC,0,0.41472673,5169 -162288,CSc1nc(O)c(C(c2ccccc2Cl)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.62842184,1777 -162296,N#Cc1ccc(-n2nnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.14879715,17628 -162318,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1nncs1,0,0.56866896,2514 -162337,CCC(C(=O)NCCc1ccccc1)c1ccccc1,0,0.45762977,4289 -162341,COc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1,0,0.26580995,10216 -162347,CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1,1,0.92810816,37 -162362,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1,0,0.5719197,2481 -162368,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)O)c2)o1,0,0.7900867,487 -162378,Nc1ccc2ccc3cccc[n+]3c2c1,0,0.42329124,4978 -162391,Cn1c2ccccc2c2nnc(N/N=C/c3ccc(O)cc3)nc21,0,0.7142903,999 -162419,COc1ccc(Br)cc1CNCCc1ccc2c(c1)OCO2,0,0.36834666,6408 -162446,CCOC(=O)N1CCC(Nc2ccc(F)cc2)CC1,0,0.15470679,17166 -162452,CN(CCc1ccccc1)c1ccc([N+](=O)[O-])cn1,0,0.2654715,10227 -162453,O=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.66441864,1404 -162476,CCCOc1ccc(-c2c(=O)n(OCC(=O)OCC)c3ccccc3[n+]2[O-])cc1,0,0.26134527,10436 -162477,Cc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)OCO4)c2c1,0,0.44244647,4601 -162496,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,0,0.44556862,4538 -162499,Cc1ccc(S(=O)(=O)NCc2ccccc2)s1,0,0.29731885,8827 -162544,COc1ccc(CNC2CCCc3ccccc32)c(OC)c1,0,0.46003795,4242 -162558,COc1ccc(-c2noc(CN(C)Cc3ccccc3)n2)c(OC)c1OC,0,0.3136635,8179 -162573,Fc1ccc(-n2nnc(-c3ccccc3)n2)cc1,0,0.35165995,6909 -162575,CNc1oc(/C=C/c2cccc(OC)c2)nc1C#N,1,0.9349452,29 -162581,Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCOCC3)cc21,0,0.23226312,11985 -162585,Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1C,0,0.26133105,10438 -162593,O=C(NC1CCCCC1)c1cc2cc(Br)ccc2o1,0,0.22396892,12443 -162595,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1,0,0.3732286,6262 -162605,CCOC(=O)Cc1csc(NC(=O)CN2CCN(CC)CC2)n1,0,0.058075003,23148 -162625,COC(=O)c1ccc(OCc2nn[nH]n2)cc1,0,0.1072241,20724 -162634,O=C(O)C(Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1,0,0.54786086,2799 -162638,COc1ccc2cc3c(nc2c1)OCC3,0,0.35492203,6811 -162641,Cc1nnc(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)s1,0,0.08659938,22025 -162663,Cn1cc(C(=O)C(=O)NCCc2ccccc2)c2ccccc21,0,0.35202655,6893 -162665,COc1ccc(C(=O)Nc2ccc3ccccc3n2)c(OC)c1OC,0,0.7490352,745 -162667,Cc1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.37261492,6278 -162673,COc1cc(C(C)=O)ccc1OCCCOc1cccc2cccnc12,0,0.7173739,973 -162681,Cc1cccc(CC(=O)NCC2CCCCC2)c1,0,0.20705958,13523 -162693,Cc1ccccc1CC(=O)NCC1CCCCC1,0,0.1684463,16164 -162703,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NCc1ccccc1,0,0.28335777,9393 -162705,Cc1ccc(F)cc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.12828642,19123 -162708,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.122869425,19535 -162717,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1Cl,0,0.09497485,21525 -162720,O=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.06903566,22832 -162752,CC(=O)Oc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1,0,0.32707658,7709 -162767,COc1ccc(Cc2nc3ccc(C(=O)NCC(C)(C)OC)cc3o2)cc1,0,0.41406232,5187 -162788,O=C(COc1ccc(F)cc1F)N1CCCCCCC1,0,0.11506919,20141 -162793,O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12,0,0.31642738,8076 -162808,COc1ccccc1N1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1,0,0.41320896,5207 -162811,CCOC(=O)C(C)N1CC(=O)N(c2ccccc2)C1=O,0,0.12806559,19139 -162814,Cc1ccc(C(=O)NCC(=O)NC2CCCCCC2)cc1,0,0.07426962,22625 -162815,Cc1ccc2cccc(OCc3ccc(F)cc3)c2n1,0,0.7240293,913 -162816,CC(=O)Nc1ccc(OC(=O)Cc2ccc(Cl)cc2)cc1,0,0.30351278,8582 -162823,O=C(NN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1677555,16205 -162831,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15757658,16958 -162847,CCCN1CCN(CC(=O)Nc2nncs2)CC1,0,0.11719055,19985 -162849,CCN(CC)CC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.19941741,13976 -162853,COc1ccccc1/C=C/c1nc2ccc(OC(C)=O)cc2c(=O)o1,0,0.76438224,634 -162854,CCC(NC(=O)c1ccncc1)c1ccccc1,0,0.19855064,14031 -162857,O=S(=O)(Nc1ccccc1)c1cccc2nsnc12,0,0.42704943,4897 -162871,CC1(C)CN=C(NCc2ccccc2)S1,0,0.1848608,15012 -162878,O=C1c2ccccc2C(=O)N1CCOc1ccc(F)cc1,0,0.27551273,9777 -162881,O=C(NCCc1cnc[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.21199597,13202 -162886,Cc1cc(C)c(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)c(C)c1,0,0.3186102,8009 -162888,CCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1,0,0.19127373,14529 -162908,O=C(NCC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.08792014,21957 -162939,CN1CCN(c2nc(-c3ccc(Cl)cc3)cc(=O)[nH]2)CC1,0,0.431261,4806 -162941,O=c1c2ccccc2ncn1Cc1ccc2c(c1)OCO2,0,0.35442412,6827 -162950,CN1CCCN(C(=O)c2ccc(Br)cc2)CC1,0,0.1533509,17256 -162958,CN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,0,0.25026304,10968 -162962,O=C1Nc2ccc(Cl)cc2C12OCCCO2,0,0.26268145,10359 -162965,CC(C)(C)C1CCCCC1NC(=O)c1ccncc1,0,0.12813462,19132 -163035,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OC)c2OC)CC1,0,0.3025077,8616 -163036,Clc1c(OCCCn2ccnc2)ccc2ccccc12,0,0.429256,4849 -163039,C=CCn1c(SCc2cccc(OC)c2)nnc1-c1ccncc1,0,0.14980339,17543 -163046,C=CCOc1cccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.25997213,10495 -163060,COc1ccc(CNc2nc(NC(C)=O)nn2-c2ccccc2)cc1,0,0.3197594,7972 -163071,CCOC(=O)c1ccc(NC(=O)NCCc2cnc[nH]2)cc1,0,0.21607792,12913 -163111,CCN1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1,0,0.3240779,7824 -163173,COc1ccc(S(=O)(=O)N2CCSCC2)cc1C(N)=O,0,0.13656849,18513 -163178,Cc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1,0,0.7531917,716 -163180,COc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)cc1,0,0.6643656,1405 -163194,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC#N,0,0.19155438,14509 -163215,CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,0,0.342223,7195 -163229,CC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.30858585,8387 -163231,CCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O,0,0.3486538,6991 -163243,CCOC(=O)N1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1,0,0.29256842,9003 -163255,COc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.635514,1699 -163268,Cc1csc(NC(C)c2nc3cc(C(F)(F)F)ccc3n2CCCO)n1,0,0.58152527,2344 -163272,CCOc1cccc2cc(C(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.20317563,13743 -163289,O=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.15743959,16975 -163297,O=C(/C=C/Nc1ccccc1)c1ccc(Cl)cc1Cl,0,0.74009126,798 -163300,O=C(O)c1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.40291408,5448 -163307,CCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.49159336,3689 -163311,CC(CN1CCOCC1)OC(=O)c1cccc(Cl)c1,0,0.19655377,14161 -163320,CCC(C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccccc1,0,0.13668074,18502 -163321,O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1,0,0.42347348,4972 -163323,CCCCCC1CCC(C(=O)N2CCOCC2)CC1,0,0.13737328,18444 -163324,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,0,0.23557095,11790 -163334,COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.30447719,8547 -163338,COc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC,0,0.09074525,21781 -163343,Cc1cc(C)c(SCCc2ccncc2)c(C)c1,0,0.36551088,6481 -163357,O=C(Cc1ccccc1)N/N=C/c1cc(Br)cs1,0,0.31795466,8028 -163382,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1,0,0.33702835,7371 -163387,CCCCNC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.39580497,5623 -163388,CC(=O)Oc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1,0,0.24844976,11071 -163392,CCCCCc1ccc(CC(=O)N2CCOCC2)cc1,0,0.15414202,17199 -163410,COc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.65853256,1458 -163411,CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CC1(Cl)Cl,0,0.47235516,4016 -163439,COc1ccc(C(=O)NCCN2CCCC2)cc1[N+](=O)[O-],0,0.13116284,18900 -163482,CCOc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.24355508,11349 -163485,O=C(O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)o2)c1,0,0.22934498,12148 -163490,O=C(O)C1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1,0,0.2616553,10413 -163491,O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.2134227,13104 -163520,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1,0,0.26222366,10386 -163525,NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.09201961,21706 -163527,Cc1c(NC(=O)c2ccccc2NC(=O)c2ccccc2)cccc1C(=O)O,0,0.2481771,11084 -163536,CC(=O)Nc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.20542996,13626 -163570,CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.77411604,569 -163576,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.15430094,17194 -163579,Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2)c1,0,0.35472873,6815 -163590,CC(NC(=O)N1CCOCC1)c1ccccc1,0,0.09778096,21345 -163592,O=C(O)c1ccccc1C(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.424488,4943 -163601,COc1cc(NC(=S)N2CCN(C)CC2)cc(OC)c1,0,0.18713476,14839 -163607,c1ccc2c(CN3CCOCC3)c[nH]c2c1,0,0.17168939,15927 -163635,C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1,0,0.39269304,5708 -163643,CCCCC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.10851159,20635 -163652,CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCCC(=O)O)ccc1-2,0,0.22931337,12149 -163653,Cc1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1C,0,0.35210913,6884 -163684,O=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F,0,0.19865641,14024 -163691,Cc1cc(C(=O)Nc2ccccc2C(=O)O)oc1C,0,0.13071796,18932 -163693,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.11334663,20277 -163699,O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Cl)cn1,0,0.5933804,2191 -163709,Cc1cc(C)nc(SCC(=O)c2ccc(C)c(C)c2)n1,0,0.33800372,7335 -163730,O=[N+]([O-])c1c(NCCO)cc(N2CCCCCC2)c2nonc12,0,0.45038646,4421 -163748,Cc1ccnc(SC2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)n1,0,0.2599267,10498 -163771,COc1cc(C(O)c2nc3ccccc3n2C(C)C)cc(OC)c1OC,0,0.6439516,1611 -163802,Cc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.64869577,1551 -163815,CC(C)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.35541186,6798 -163817,Cc1csc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.3056051,8506 -163826,CCOC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.29708853,8836 -163828,Clc1ccc(CN2CCN(c3ncccn3)CC2)c(Cl)c1,1,0.40572587,5371 -163839,COc1cc(OC)c(OC)cc1CN1CCN(Cc2ccco2)CC1,0,0.2847229,9326 -163841,COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.6286585,1773 -163851,CCc1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.25614604,10665 -163852,O=C(NNC(=O)C1CC=CCC1)c1ccccc1O,0,0.06631419,22930 -163857,Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)c(C)c1,0,0.20654258,13560 -163862,CC1(C(=O)N/N=C/c2ccccc2)CC1(Cl)Cl,0,0.38065597,6054 -163908,COc1ccccc1CC(=O)N1CCN(c2ccccc2F)CC1,0,0.22205977,12553 -163909,CCN1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.16608381,16325 -163914,Cc1ccc(-c2nc(-c3ccncc3)no2)c(C)c1,0,0.32528633,7789 -163923,CC(CC(=O)NCCc1ccc(F)cc1)c1ccccc1,0,0.19862416,14025 -163931,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccc(Br)cc1,0,0.28731894,9217 -163993,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Br)c1,0,0.2249554,12390 -163999,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Br,0,0.24447243,11306 -164003,COc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.17369705,15786 -164047,COc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12,0,0.815429,361 -164060,COc1ccc(O)c(/C=N/c2nc3ccccc3n2C)c1,0,0.72214264,926 -164061,Cn1c(O)c(C=Nc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.35209894,6887 -164071,CCCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.5225729,3183 -164078,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC,0,0.28474516,9325 -164079,COc1cc(C(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.49498418,3628 -164083,CC1CC(=O)N(c2ccc(C(C)C)cc2)C(=O)C1,0,0.3215739,7916 -164087,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC,1,0.30116108,8672 -164094,NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1,0,0.28233844,9427 -164119,CCN(CC)CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,1,0.5175597,3273 -164136,COc1cccc(OC)c1/C=C/C(=O)NC1CCCCC1,0,0.21542892,12956 -164170,Cc1ccc2c(c1)cc(C(=O)N1CCN(c3ccccn3)CC1)n2C,0,0.37838283,6118 -164173,Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)O)c3C)c2C)C1=O,0,0.45152935,4400 -164219,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(N(C)C)cc2)cc1,0,0.09384757,21591 -164221,NC(=O)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.16343553,16530 -164224,O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.28808138,9192 -164236,CC(=O)c1ccc(OC(=O)COc2ccccc2)cc1,0,0.19025803,14609 -164237,O=C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.4477391,4475 -164239,CC(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1,0,0.2901554,9101 -164245,CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1,0,0.2731617,9898 -164257,COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.78730774,501 -164258,CC(C)N1CC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1=O,0,0.41152105,5239 -164259,Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2cc(Cl)ccc21,0,0.18193196,15207 -164264,COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)cc1OC,0,0.25094488,10936 -164270,CN(C(=O)c1cc(C(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1)c1ccccc1,0,0.42403018,4958 -164280,CC(=O)c1ccc(OC(=O)Cc2cccc3ccccc23)cc1,0,0.28954408,9120 -164283,CSc1ccc(C(=S)N2CCCCCC2)cc1,0,0.24257381,11415 -164298,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.51684755,3284 -164309,CC(CCc1ccccc1)NC(=O)Cc1ccc(Br)cc1,0,0.28100246,9496 -164311,CN(C(=O)c1ccco1)c1ccccc1C(=O)O,0,0.093801245,21596 -164314,C/C(=N/Nc1ncc(Br)cn1)c1ccc([N+](=O)[O-])cc1,0,0.31150728,8267 -164322,Oc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.42419127,4954 -164338,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C,0,0.40457255,5403 -164340,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)cc1,0,0.48747033,3757 -164351,O=C(Nn1cnnc1)c1ccccc1F,0,0.17328712,15817 -164394,COc1ccc(CNCc2ccc(C)cc2)c(OC)c1,0,0.4496024,4440 -164418,COc1ccc(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)cc1,0,0.27729937,9687 -164424,COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1,0,0.22590008,12340 -164427,Cc1ccccc1CCNCc1cc2cccc(C)c2[nH]c1=O,0,0.5409515,2898 -164439,Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.42233813,5005 -164442,CCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.24746896,11134 -164445,COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1,0,0.37837273,6119 -164452,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.32205665,7903 -164455,O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1,0,0.52280444,3180 -164473,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.3089333,8373 -164508,CCn1c(C(O)c2cc(OC)ccc2OC)nc2ccccc21,0,0.5392099,2935 -164517,CCOc1cc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(OCC)c1OCC,0,0.29923663,8758 -164518,CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCC3,0,0.22893198,12167 -164528,O=C(NCCCO)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.123512305,19488 -164530,O=C(Cc1ccc(Br)cc1)N1CCCC1,0,0.15199079,17374 -164534,CCc1cc(C(=O)c2ccccc2)c(N)s1,0,0.37880158,6097 -164553,COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1OC,0,0.07931716,22379 -164555,COc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2714614,9972 -164557,COc1ccc(CNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,0,0.29654542,8855 -164563,NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1,0,0.84916824,205 -164565,O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccccc1,0,0.31398332,8167 -164592,O=C(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)NCCc1ccccc1,0,0.07912655,22391 -164594,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.4414689,4616 -164601,Cc1ccc(C)c(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1,0,0.44313642,4587 -164610,Cc1cc(NC(=O)c2ccccc2)cc(NC(=O)c2ccccc2)c1C,0,0.6088303,1992 -164625,O=C(Nc1ccccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.31454498,8146 -164627,O=C(O)c1cc(NC(=O)c2ccccc2F)cc(NC(=O)c2ccccc2F)c1,0,0.27462977,9819 -164631,CCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1,0,0.4755018,3964 -164653,CCC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.35547823,6797 -164656,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1,0,0.4127684,5214 -164659,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1,0,0.266269,10195 -164673,CC1=Nc2ccccc2/C1=C/c1c(O)n(C)c(=O)[nH]c1=O,0,0.59270394,2198 -164676,COc1cc(OC)cc(C(=O)Nc2ccc(N(C)C)c3ccccc23)c1,0,0.66975886,1368 -164678,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCCC2)cc1,0,0.16025783,16771 -164682,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1,0,0.7504693,735 -164689,O=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1,0,0.22577788,12347 -164698,COc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.45863336,4266 -164701,Fc1ccc(CNCCc2ccc3c(c2)OCO3)cc1,0,0.40443742,5405 -164712,O=C(COc1ccccc1)Nc1ccc2[nH]ncc2c1,0,0.22996959,12108 -164713,CCC(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1,0,0.5820769,2342 -164725,Cc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(C(=O)O)c1,0,0.3735023,6255 -164736,O=C(CCCCC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.17266028,15863 -164757,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1,0,0.30765295,8421 -164767,COc1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1OC,0,0.25147694,10907 -164768,COC(=O)C1=C(C)NC(=O)NC1c1ccc2ccccc2c1,0,0.3613707,6619 -164776,Cc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)c1c(C)[nH][nH]c1=O,0,0.5320236,3030 -164777,O=C(N/N=C\c1c(O)ccc2ccccc12)c1cncc(Br)c1,1,0.7775452,548 -164790,COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25794202,10588 -164794,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1,0,0.56538296,2561 -164802,COc1ccc(CNC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.15105201,17449 -164843,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.7059325,1069 -164849,COc1cc(C(=O)Oc2cccnc2)cc(OC)c1OC,0,0.3686579,6398 -164853,COc1cc(C(=O)O)ccc1OCc1ccncc1,0,0.085821375,22065 -164858,Cn1c(CC(=O)Nc2ccccc2)cc2ccccc21,0,0.3481222,7010 -164866,CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1,0,0.7279566,880 -164867,COc1ccc(CCNC(=O)CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC,0,0.05825649,23145 -164868,CCOc1ccc(C(=O)NCCNC(=O)c2ccc(OCC)cc2)cc1,0,0.2528516,10818 -164875,Cc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.3853766,5902 -164887,O=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.609541,1984 -164892,Oc1ccc(Cl)cc1CNc1nccs1,0,0.38110912,6040 -164903,CCc1ccc(OCCOCCN2CCN(C)CC2)cc1,0,0.2415105,11467 -164922,COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1OC,0,0.4500844,4428 -164923,CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.20756894,13490 -164927,COc1ccc(Br)cc1CN1CCC(N2CCCC2)CC1,1,0.24855812,11065 -164939,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccc(C(=O)O)cc1,0,0.08333967,22190 -164944,OCCN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.34171733,7216 -164953,NS(=O)(=O)c1ccc(CCNS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.36853322,6404 -164981,Cc1ccc(CN2CCCN(C)CC2)c(C)c1,1,0.2027229,13771 -164988,COc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1,0,0.32617253,7742 -164993,Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccccc3)c2c1,0,0.5523324,2725 -165002,Cc1ccc(CC(=O)Nc2nccs2)cc1,0,0.20925033,13375 -165008,CCCN1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.2257884,12345 -165019,O=C1N=c2ccccc2=C1c1sc(Nc2cccc(O)c2)nc1O,0,0.7991398,440 -165023,O=[N+]([O-])c1cccc(C=Nc2cccc3ccccc23)c1O,0,0.81612056,356 -165024,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)O)ccc1OC(=O)c1ccc(C)cc1,0,0.6404902,1645 -165035,Cc1ccc(C(=O)Cn2c(=N)n(N)c3ccccc32)cc1,0,0.551043,2747 -165047,N#Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1,0,0.48467928,3809 -165057,COc1ccccc1N1CCN(/N=C\c2ccccc2)CC1,0,0.19972916,13951 -165091,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1OC,0,0.4596139,4250 -165095,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.24920876,11037 -165098,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.17942064,15390 -165106,Cc1cccc2c(=O)oc(-c3ccccc3Cl)nc12,0,0.7092809,1038 -165107,O=C(CC(=O)N/N=C\c1ccccc1)NCCc1ccccc1,0,0.15312502,17280 -165108,Cc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.12894492,19073 -165111,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1O,1,0.6098555,1977 -165119,CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)=C1Cl,0,0.77682877,553 -165129,Cn1c(-c2nonc2N)nc2ccccc21,0,0.2960284,8874 -165141,OCCc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.46582726,4144 -165145,Oc1ccc(Cl)cc1N=Nc1ccccc1,0,0.52225614,3189 -165152,COc1ccc(NC(=O)c2cccc3ccccc23)cc1,1,0.553229,2715 -165177,CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.8391666,243 -165193,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.11857183,19873 -165205,O=C1CSC(c2ccccc2)N1CCc1ccccc1,0,0.30165878,8643 -165229,COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2C)cc1,0,0.34470913,7128 -165240,CC1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1,0,0.29044074,9086 -165249,COC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.48888683,3730 -165264,Cc1ccc(S(=O)(=O)n2c(C)nc3cc(C)ccc32)cc1,0,0.42443457,4946 -165268,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.21338539,13107 -165276,O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1,0,0.8159991,358 -165278,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1,0,0.58768487,2271 -165282,Cc1cc(N)ccc1-c1cc2ccccc2oc1=O,0,0.73807067,814 -165288,CCN(CC)CCC(O)(c1ccccc1)C1CCCCC1,0,0.33339798,7487 -165297,COc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1,0,0.54824364,2795 -165298,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21,0,0.39942032,5535 -165303,COc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.09485863,21533 -165309,O=Cc1cn(CCOc2ccccc2)c2ccccc12,0,0.5543691,2697 -165322,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.25793475,10590 -165338,O=C(NCc1ccc(F)cc1)c1cnccn1,0,0.15483174,17157 -165353,CCC(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.261917,10401 -165399,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2)cc1,0,0.13285622,18775 -165404,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.42460936,4942 -165409,N#C/C(=C\c1cccc(OCC(=O)O)c1)c1nc2ccccc2[nH]1,0,0.7161442,984 -165410,CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.49708474,3593 -165443,CCc1c(C)nc2cc(-c3ccccc3)[nH]n2c1=O,0,0.33449405,7452 -165448,COC(=O)c1cc(NC(=O)c2cc3ccccc3o2)cc(C(=O)OC)c1,0,0.38014224,6068 -165480,COc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.2619697,10398 -165483,COc1cccc(CNCc2ccccc2OC)c1,0,0.353436,6854 -165488,Cc1ccccc1/C=N/NC(=O)c1cccnc1,0,0.2678457,10132 -165506,Cc1cc(S(=O)(=O)NCc2cccnc2)ccc1F,0,0.28549543,9293 -165522,CCCC(C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.23520556,11806 -165525,CSCCC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.0965073,21416 -165542,CCCC(C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.29792872,8804 -165557,CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.13993946,18268 -165565,COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1OC(C)=O,0,0.38823768,5831 -165580,COCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.25031373,10966 -165583,COC(=O)c1cc(C(=O)Nn2cnnc2)cc([N+](=O)[O-])c1,0,0.15298586,17292 -165586,O=C(COc1ccc(Cl)cc1)NCc1ccccc1,0,0.29784584,8806 -165593,O=[N+]([O-])c1cc2c(cc1CN1CCN(C/C=C/c3ccccc3)CC1)OCO2,0,0.41630694,5127 -165598,Cc1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])no1,0,0.26247317,10373 -165609,Cc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.15163445,17400 -165616,Cc1ccc(NC(=O)c2cnccn2)c(C)c1,0,0.23200265,11998 -165621,O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.19127353,14530 -165669,Cc1cc2c(cc1C)C(c1ccccc1F)CC(=O)N2,0,0.64214945,1626 -165672,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl,0,0.28641182,9254 -165678,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1,0,0.11414148,20221 -165684,COc1cccc(N2CCN(C(=S)Nc3ccccc3OC)CC2)c1,0,0.31335533,8194 -165685,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1,0,0.5992123,2125 -165687,Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.15919212,16838 -165710,CN1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,0,0.18517695,14983 -165715,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1,0,0.14407763,17991 -165722,NS(=O)(=O)c1ccc(CNC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1,0,0.295569,8888 -165728,CSc1ccccc1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.41302976,5210 -165734,CCCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1,0,0.4044173,5406 -165746,CCOc1ccccc1CNc1nnnn1C,0,0.14606933,17846 -165774,Cc1ccc(C(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],0,0.3406602,7246 -165775,Cc1ccnc(NS(=O)(=O)c2ccccc2)c1,0,0.24814864,11089 -165779,COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.13727905,18452 -165791,Cc1cc(C)cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1,0,0.18824297,14751 -165835,COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(F)cc1,1,0.36448228,6516 -165851,CNc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.7608783,659 -165874,C=COc1ccc(N2C(=O)c3ccccc3OC2C)cc1,0,0.3655614,6480 -165900,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.2342616,11865 -165903,COc1cc(Cl)c(C)cc1NC(=O)Cc1cccs1,0,0.3604551,6645 -165906,COc1ccc(CNc2nnnn2C)cc1,0,0.13140891,18881 -165907,Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(=O)NC(C)C,0,0.14485884,17932 -165913,CCN(/C(N)=N/c1nc(C)cc(C)n1)c1ccccc1,0,0.20571303,13612 -165917,CCc1ccc(S(=O)(=O)Nc2ccncc2)cc1,0,0.24641947,11194 -165926,O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Cl)cc1,0,0.68342316,1252 -165931,COc1cccc(OC)c1C(=O)Nc1ccc2nc(C)c(C)nc2c1,0,0.7194526,954 -165936,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1OC,0,0.24881676,11051 -165945,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.14240342,18111 -165959,COc1ccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)cc1,0,0.3590764,6696 -165961,Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)cc1N(C)S(C)(=O)=O,0,0.17641142,15577 -165964,COc1ccc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc1,0,0.55996907,2622 -165976,Cc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.7085083,1045 -165983,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3OC)CC2)c1,0,0.38716128,5859 -166000,CCOc1ccc(CNc2nnnn2C)cc1,0,0.14923504,17581 -166030,CCn1c(CNC(=O)c2ccc(F)cc2)cc2ccccc21,0,0.25534108,10703 -166039,CCN(CC)Cc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,0,0.55659586,2660 -166055,COc1ccc(OC)c(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.3598871,6666 -166069,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1,0,0.32231572,7896 -166080,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)cc3)sc2c1,0,0.7177959,968 -166128,CCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.21699993,12857 -166155,CN(C)CCC#CC1(O)c2ccccc2-c2ccccc21,0,0.48022017,3879 -166182,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.27426806,9837 -166190,O=C(O)CCCCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.16255383,16599 -166196,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1Br,0,0.17374173,15782 -166209,CCCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.54044914,2910 -166214,COc1ccc(CCNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.1634106,16534 -166215,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,0,0.4139949,5189 -166228,CCOc1ccccc1N=Cc1c(O)c2ccccc2oc1=O,0,0.6933935,1164 -166239,COCCN1C(=O)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1cccc(F)c1,1,0.14510527,17920 -166246,O=CN1N=C(c2ccccc2)CC1c1ccc(Cl)cc1,0,0.5992364,2123 -166259,CCc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.26920015,10072 -166271,CN(C)c1cc2c(cc1NC(=O)c1ccccc1Cl)n(C)c(=O)n2C,0,0.2883345,9183 -166282,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N(C)C)ccc23)cc1,0,0.45848152,4270 -166284,COc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC,0,0.43196627,4796 -166290,Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.2881834,9186 -166296,O=S(=O)(/C=C/c1ccccc1)N1CCOCC1,0,0.41762874,5103 -166324,CC(C)CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.12708242,19206 -166335,CCOc1c(C)cc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.34079602,7240 -166349,CCC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.304071,8565 -166362,CCC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,0,0.29346076,8965 -166364,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCCN1CCOCC1,0,0.26221904,10387 -166373,Cc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1C,0,0.16261308,16592 -166400,O=C(NC1CCCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.52769595,3101 -166405,O=C(Nc1cccc(O)c1)C1CC(c2c(F)cccc2Cl)=NO1,0,0.48335785,3829 -166422,O=C(O)c1cc(O)ccc1NC(=O)C1CCCO1,0,0.09987564,21216 -166434,CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(Cl)c2C)C1,0,0.0996744,21228 -166442,CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,1,0.5801265,2360 -166448,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1,0,0.1452416,17906 -166455,COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1,0,0.3750264,6208 -166468,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,0,0.26349232,10316 -166470,CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C,0,0.37402603,6240 -166473,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.14779335,17718 -166477,Cc1ccc(C(=O)Nc2ccncc2)c(C)c1,0,0.19600853,14192 -166489,COc1ccc(CCNCc2cccn2C)cc1OC,0,0.19430251,14314 -166493,Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)C,0,0.26207146,10388 -166509,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F,0,0.14071836,18215 -166520,O=C(O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.13345835,18732 -166524,Cc1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.11843393,19885 -166535,COc1ccc(OC)c(CNc2ccc3c(c2)nc(C)n3C)c1,0,0.42813236,4866 -166536,O=C(Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.2662047,10199 -166555,COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,0,0.6013271,2093 -166565,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])o1,1,0.88706815,100 -166598,O=C(O)c1cc(N2CCOCC2)nc2ccccc12,0,0.12385675,19458 -166608,Cc1cccc(N=C2C(=O)Nc3c(Cl)cccc32)c1,0,0.73469055,836 -166609,Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2cccc(F)c2)c1,0,0.15121268,17433 -166615,Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N,1,0.6404126,1647 -166616,COc1ccccc1CC1CC(=O)N(c2cccc(Cl)c2C)C1=O,0,0.3148668,8133 -166637,CCCNC(=O)N1CCC(c2ccc3c(c2)OCO3)CC1,0,0.1103352,20523 -166640,COc1cccc(CNCc2ccco2)c1O,0,0.28606436,9269 -166651,COc1ccc(C/C(=N\OC(C)=O)c2ccc(OC)cc2)cc1,0,0.23435877,11855 -166658,CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5866549,2286 -166659,O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1F,0,0.60131866,2094 -166661,Cc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1C,0,0.22378984,12459 -166672,O=Cc1c(NCc2ccc(Cl)cc2)c2ccccc2[nH]c1=O,0,0.62675864,1796 -166681,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.13119867,18895 -166683,COCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.25821617,10572 -166684,C=CCOc1ccccc1/C=N/n1nnnc1N,0,0.20501447,13648 -166694,CN(C)C(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.18723926,14826 -166696,Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.5141445,3322 -166733,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(F)cc1,0,0.1659606,16333 -166739,COc1cc2c(cc1OC)C(c1cccc(Cl)c1)CC(=O)N2,0,0.51519775,3306 -166743,CCCc1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,0,0.7214005,937 -166752,C#CCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O,0,0.533085,3015 -166765,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.18977962,14637 -166766,COc1cc2c(cc1OC)C(c1cc(Br)c(OC)c(OC)c1)CC(=O)N2,0,0.63782424,1672 -166771,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,0,0.20497948,13650 -166775,C=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1,0,0.19212039,14460 -166785,CN1C(=O)CSC1=Nc1cccc(C(=O)O)c1,0,0.10795946,20678 -166794,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O,0,0.20844063,13426 -166799,COc1ccc(OCc2nn[nH]n2)cc1,0,0.13101493,18910 -166817,CCC(C)(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.14860617,17645 -166824,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)Cc1ccc(Cl)c(Cl)c1,0,0.08552837,22082 -166838,O=Cc1c(NCCc2ccc(F)cc2)c2ccccc2[nH]c1=O,0,0.65977347,1441 -166847,COC(=O)c1ccc2ccccc2c1OC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.24307473,11377 -166848,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1,0,0.36743218,6431 -166850,N=c1oc2ccccc2cc1C(=O)Nc1ccccc1,0,0.467513,4117 -166860,Cc1ccccc1OCC(=O)Nc1ccncc1,0,0.12835146,19116 -166865,CCOc1ccccc1C1NC(=O)c2ccccc2O1,0,0.40743533,5335 -166882,O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21,0,0.2525324,10840 -166887,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.18152478,15245 -166889,CCCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.3437671,7151 -166912,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1OC,0,0.40492237,5391 -166922,C=CCN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.2441579,11316 -166924,CN(Cc1nc2ccccc2n1C)c1ccccc1,0,0.32920253,7634 -166941,CC(NCc1cccnc1)c1ccccc1,0,0.21586907,12927 -166942,Cc1cc(Br)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.29309016,8978 -166944,NC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2,0,0.39828512,5560 -166947,CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.52367544,3159 -166964,CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.11881458,19859 -166972,COc1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1,0,0.3292147,7633 -166983,COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1,0,0.1882949,14744 -166998,Cc1cc(Cl)ccc1NC(=O)CN1CCCC1,0,0.16393192,16494 -167012,CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.26249337,10370 -167026,COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC,0,0.63372844,1719 -167036,Cc1cccc(C(=O)NN/C=C/C(=O)c2ccccc2)c1,0,0.47610807,3948 -167040,Cc1ccc(C)c(NC(=O)C(CC(=O)O)Cc2ccccc2)c1,0,0.15251127,17334 -167047,CCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.27175626,9964 -167049,CCOc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.17765175,15492 -167051,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.15353282,17240 -167076,CC(C)NC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.16080418,16738 -167083,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.38346058,5971 -167095,CCCc1ccc(OCCNC(=O)c2ccccc2Br)cc1,0,0.38489634,5917 -167102,COCc1cc(C)nc2sc(C(=O)Nc3cccc(OC)c3)c(N)c12,1,0.8295544,288 -167113,COCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.22127806,12605 -167117,CN(C)C(=O)CN1C(=O)c2cccc3cccc1c23,0,0.258804,10547 -167122,CC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1,0,0.4081555,5309 -167134,Cc1nc(C)c(-c2csc(Nc3ncccc3C)n2)s1,0,0.6281768,1779 -167143,OCCNc1nc(N2CCCCC2)nc2ccccc12,0,0.45416307,4349 -167168,CCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.19793026,14073 -167179,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.15928175,16831 -167208,O=C(NC1CC1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.40892115,5289 -167225,C#CCNC(=O)C1=C[C@H](c2ccc(C#C)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.4340987,4759 -167229,NC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.21593869,12922 -167242,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.3599549,6664 -167272,CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.43219244,4794 -167282,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1cccc(Cl)c1,0,0.23598644,11770 -167298,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.32606623,7749 -167306,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCCCC1,0,0.17428228,15741 -167308,C=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.18482228,15013 -167311,O=C(O)c1ccccc1NCc1cccs1,0,0.14528877,17901 -167329,CC(C)Oc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.25895467,10542 -167334,O=C(O)c1ccc(OCC2CCCO2)cc1,0,0.08547168,22085 -167339,O=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.117326066,19974 -167349,O=S(=O)(NCCc1ccccc1)c1ccc(Br)cc1,0,0.30978283,8339 -167359,Cc1ccc(C)c(N2CCN(C(=O)C3CCC3)CC2)c1,0,0.16087593,16732 -167361,Cc1c(Cl)ccc(S(=O)(=O)NCCN2CCOCC2)c1Cl,0,0.25788668,10591 -167369,CCOC(=O)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.19890444,14009 -167373,CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.06330923,23013 -167382,Cc1c(Cl)cccc1NC(=O)Cc1cccs1,0,0.2328026,11950 -167393,CC1=C(C(=O)OC2CCC(C)CC2)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1,0,0.19805528,14062 -167395,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1C,0,0.30168113,8641 -167424,CC1CCN(C(=O)C(C)NCc2ccc(F)cc2)CC1,0,0.10185803,21101 -167430,COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1,0,0.16399565,16488 -167436,CC1CCc2[nH]c3ccc(C(=O)O)cc3c2C1,0,0.19396421,14336 -167452,CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.13855013,18365 -167476,CCOC(=O)c1c(C)n(C)c2c1cc(OC(C)=O)c1ccccc12,0,0.655712,1482 -167491,COc1ccc(CNc2nc(C)cc(C)c2C#N)cc1,0,0.6264918,1798 -167496,CCOC(=O)c1cnc2ccc(OC)cc2c1NCCN1CCOCC1,0,0.3281639,7665 -167516,Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1,0,0.30110252,8679 -167524,Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl,0,0.7262212,896 -167537,COc1ccccc1NC(=O)CN1CCOCC1,0,0.13814473,18396 -167567,CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.19822375,14051 -167568,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1OC,0,0.44131142,4622 -167569,O=S(=O)(c1ccc(Cl)cc1)n1cnc2ccccc21,0,0.38047838,6058 -167577,CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC,0,0.27750507,9677 -167585,COc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.29183304,9036 -167593,CCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1,0,0.38042754,6062 -167603,C=CCn1c(=O)c(C(=O)Nc2ccc(C)cn2)c(O)c2ccccc21,0,0.54214215,2883 -167606,O=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3763106,6180 -167615,CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.3689282,6387 -167617,CCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.22507654,12383 -167634,O=c1nc(-c2ccccc2Cl)c2cc(F)ccc2[nH]1,0,0.702747,1091 -167645,COc1ccc(Cl)cc1C(=O)n1cnc2ccccc21,0,0.32386062,7830 -167673,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1,0,0.32739747,7697 -167721,O=C(NCc1cccnc1)C1CC(c2ccccc2O)=NO1,0,0.557826,2646 -167731,COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2,0,0.7423824,782 -167737,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.28162605,9461 -167746,CN(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.22358753,12471 -167750,COc1ccc(-n2nc(C(N)=O)nc2-c2ccccc2)cc1,0,0.30012012,8718 -167758,C=CCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.26346353,10319 -167774,CCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,1,0.5218685,3200 -167786,Cc1cc(S(=O)(=O)Nc2cccnc2)c(Cl)cc1Cl,0,0.377073,6157 -167788,C=Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1,0,0.5314347,3037 -167796,O=C(O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.22615528,12320 -167807,COc1cccc(OC)c1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.5576555,2648 -167810,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(Br)cc(Br)cc32)=C(O)C1,0,0.72200376,927 -167814,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl,0,0.28191507,9447 -167831,N#Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1,0,0.06918423,22829 -167841,COc1cc(S(=O)(=O)Nc2cccnc2)ccc1Cl,0,0.30597967,8489 -167842,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1Cl,0,0.32002193,7960 -167845,COc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1OC,0,0.13955869,18299 -167854,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1,0,0.15973863,16802 -167865,COc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.24515311,11259 -167875,COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1,0,0.40388158,5418 -167881,COc1c(C)cc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.17049271,15998 -167890,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)n1,0,0.5092286,3404 -167919,CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.15111871,17444 -167920,CCOC(=O)C1(CC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.1355039,18583 -167923,Cc1cc(O)c(C=Nc2ccc(N3CCOCC3)cc2)c(C)c1Cl,0,0.6511862,1526 -167932,CC(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.18935005,14660 -167933,COc1ccc(-n2nc(C(=O)N(C)C)nc2-c2ccccc2)cc1,0,0.35813648,6728 -167939,Cc1ccc(O)c(Nc2ncnc3ccc([N+](=O)[O-])cc23)c1,0,0.70377976,1084 -167942,COc1ccc(CCNCc2cccn2C)cc1,0,0.2347709,11832 -167952,O=C(Nc1ccccc1N1CCCC1)c1cccc(F)c1,0,0.33529115,7429 -167962,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.30444416,8549 -167964,Cc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1,0,0.38962233,5788 -167967,Cc1nnc2c(N3CCN(CCO)CC3)nc3ccccc3n12,0,0.20831884,13433 -167977,Cc1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,0,0.3382256,7328 -167990,CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.46521738,4153 -168005,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12,0,0.704411,1077 -168014,O=S(=O)(NCc1ccccn1)c1cc(Cl)ccc1Cl,0,0.32069522,7946 -168017,COC(=O)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,0,0.118912674,19847 -168029,CC(=O)Nc1ccccc1OCc1nnc(-c2ccccc2Cl)o1,0,0.2612951,10439 -168038,O=Cc1cn(CCOc2ccccc2F)c2ccccc12,0,0.5881972,2264 -168040,COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.2521358,10861 -168055,CCOc1ccc(Cl)cc1CNCCCSc1ncccn1,0,0.26872748,10094 -168060,COCCCn1c(=O)c2sccc2n(Cc2ccc(C)cc2)c1=O,0,0.35214612,6881 -168092,CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC,0,0.17810036,15471 -168111,CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCCN1CCOCC1,1,0.5845908,2314 -168113,N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.19739267,14099 -168128,O=C1CC(=O)N(c2cccc(F)c2)C(=O)N1,0,0.25080392,10940 -168153,COc1cccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.3550123,6808 -168174,COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC,0,0.28662977,9247 -168180,COc1cc(F)ccc1S(=O)(=O)NCc1cccnc1,0,0.23062064,12076 -168188,O=C(Nc1ncccn1)c1cccc(F)c1,0,0.16490819,16415 -168196,O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12,0,0.23487937,11826 -168210,Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1C,0,0.612567,1951 -168232,COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1C,0,0.34437168,7136 -168248,O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(F)cc1,0,0.327771,7682 -168266,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(OC)cc1,0,0.048608284,23314 -168272,CC1=C(C(=O)OCCCBr)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.19226949,14449 -168279,CCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O,0,0.25797066,10586 -168281,CCOC(=O)c1cnc2c(CC)cccc2c1NCCCN1CCOCC1,0,0.31239575,8229 -168308,COc1ccccc1OCCn1cc(C=O)c2ccccc21,0,0.5063784,3451 -168312,Cc1cc(C)cc(NC(=O)c2cccnc2)c1,0,0.24303085,11385 -168320,CCOc1ccc(OCc2ccc(C(=O)NC(C)C)o2)cc1,0,0.35952127,6681 -168325,Cc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1,0,0.18657134,14877 -168332,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21,0,0.39191854,5731 -168344,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccccn1,0,0.1671636,16251 -168345,CN(C)c1cc[n+](CC(=O)c2cccs2)cc1,0,0.2552045,10713 -168366,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.17998295,15350 -168371,Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.21833211,12792 -168391,Cc1nc(C)n(CCNC(=O)c2ccco2)n1,0,0.1346147,18648 -168398,c1ccc(CCNCc2cccs2)cc1,0,0.31132308,8273 -168409,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1,0,0.27966517,9566 -168419,CC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.35971764,6671 -168422,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.16724387,16242 -168433,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.22711228,12266 -168435,COc1cccc(NC(=O)N2C3CCCC2CC(NC(C)=O)C3)c1,0,0.12657124,19244 -168453,Cc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.14989406,17536 -168487,O=C(Cc1c(F)cccc1Cl)Nc1ccccn1,0,0.21552037,12950 -168500,O=C(Nc1nccs1)c1ccccc1Br,0,0.22525834,12371 -168516,COc1cc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1O,0,0.6388403,1659 -168520,COc1ccc(C)cc1S(=O)(=O)n1cnc(C)c1,0,0.25151193,10905 -168523,Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)nc1,0,0.4186629,5075 -168529,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1,0,0.17928386,15400 -168559,Cc1ccc(Cl)cc1NS(=O)(=O)Cc1ccccc1,0,0.39563143,5626 -168569,Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1,0,0.27813566,9641 -168570,CC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21,0,0.6369841,1685 -168579,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.15904221,16850 -168585,CC(C)NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.22566035,12351 -168587,COc1cccc(C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c1,0,0.27476567,9812 -168589,Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.2902401,9096 -168594,COC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.33968076,7279 -168599,O=C(c1cccc(F)c1F)N1CCCc2ccccc21,0,0.3057389,8501 -168604,O=C(NCCc1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.35833797,6720 -168608,COc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O,0,0.22509606,12382 -168621,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1C,0,0.39565942,5625 -168624,CCN(CC)CCC#CC1(O)c2ccccc2-c2ccccc21,0,0.5232663,3168 -168628,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.17995977,15352 -168632,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.11655385,20022 -168638,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.115171164,20131 -168665,COc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.24032,11546 -168676,C=C(C)COc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.37292847,6270 -168687,Cn1c(=O)c2c(nc3n2CC(COc2ccc(Cl)cc2)O3)n(C)c1=O,0,0.23905621,11610 -168706,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2ccccc21,0,0.50728077,3436 -168717,C=CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1,0,0.4701301,4058 -168718,CCc1ccccc1NC(=S)Nc1cc(OC)c(NC(=O)C(C)C)cc1OC,0,0.3163021,8081 -168723,C=Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.29120266,9051 -168724,CC(C)(C)C(=O)CN1C2=NCCCN2c2ccccc21,0,0.17994268,15354 -168740,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Cl)c1,0,0.4781641,3915 -168755,Cc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl,0,0.16084702,16734 -168760,Cc1ccnc(NCc2ccccc2O)c1,0,0.31676778,8065 -168764,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1,0,0.085947044,22059 -168772,CCOC(=O)COc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.18107662,15273 -168812,Cc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1,0,0.76503533,626 -168828,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)c1,0,0.35929745,6689 -168845,O=Cc1c(N2CCN(CCO)CC2)nc2ccccn2c1=O,0,0.33790532,7340 -168853,CCN1C(=O)CSC1=Nc1cccc(C(=O)O)c1,0,0.1030157,21016 -168855,COc1cc(CNC(=O)c2cnccn2)cc(OC)c1,0,0.16221578,16626 -168870,CCOc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.12342114,19502 -168887,CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.0632183,23016 -168895,O=C(O)c1ccccc1-c1ccccc1C(=O)NCCc1ccccc1,0,0.2761452,9746 -168896,Cc1ccc(C(=O)N2CCCc3ccccc32)c(F)c1F,0,0.42690977,4901 -168905,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.20139776,13855 -168911,COc1cccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c12,0,0.27971318,9563 -168920,COc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)cc1,0,0.25283843,10820 -168921,CC(C)(C)N1CC(C(=O)Nc2cccc(Cl)c2Cl)CC1=O,0,0.3105004,8301 -168924,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1478603,17712 -168931,Cc1ccc(NC(=S)NCc2ccccc2)c(C)c1,0,0.3600911,6658 -168945,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.2590503,10534 -168952,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.18238014,15170 -168959,Cc1ccc(NC(=O)C(C)SCc2ccccc2)cc1,0,0.29443792,8924 -168988,Cc1cc(OCC(O)CN2CCCC2)ccc1C(C)C,0,0.32447174,7811 -169001,CCOc1nc(Nc2ccc(Cl)cc2)nc(OCC)n1,0,0.54159653,2889 -169008,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1,0,0.19796383,14070 -169046,c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.69541174,1153 -169059,CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl,0,0.40536565,5379 -169063,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13079113,18928 -169064,O=C1CCC(=O)N1c1ccccc1,0,0.17011476,16029 -169070,Cc1cccc(C)c1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.07694473,22489 -169086,C=CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.22147027,12594 -169087,COc1ccc(Cc2nnc(NC(=O)c3ccccc3)s2)cc1OC,0,0.4521918,4385 -169094,CCN(CC)CCCC(C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,1,0.4639052,4177 -169098,CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12,0,0.62581843,1808 -169109,COc1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.28173488,9455 -169114,CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.60893047,1990 -169120,Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.19542402,14240 -169125,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,0,0.17487325,15697 -169126,CCC(C)c1ccc(NC(=O)c2ccco2)cc1,0,0.21708107,12855 -169132,Cc1cccc(C)c1N(CC(=O)N(C)Cc1ccccc1)S(C)(=O)=O,0,0.18841392,14735 -169144,CCCCCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1,0,0.26104325,10446 -169160,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.7123869,1017 -169167,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1,0,0.19942705,13975 -169168,O=C(CN1CCCCCC1)Nc1ccccc1Cl,0,0.2128647,13137 -169172,COP(=O)(OC)C(Nc1ccc(Cl)cc1)c1ccccc1,0,0.45185077,4393 -169178,CCOc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1,0,0.5533456,2710 -169180,Cc1ccc(-n2nc3ccc(N)cc3n2)c(C)c1,0,0.6304025,1754 -169186,COc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.175054,15680 -169191,Cc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccccc1Cl,0,0.71096975,1027 -169203,CC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C,0,0.70087546,1111 -169255,COC(=O)c1ccc(NC(=O)CCN2CCOCC2)cc1,0,0.11565424,20096 -169256,CCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.3484406,7003 -169257,OCc1nc2c(ccc3ccccc32)[nH]1,0,0.52197987,3195 -169258,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.06833804,22860 -169262,CCOC(=O)C(Cc1ccccc1)C(=O)NCc1ccccc1,0,0.33015007,7603 -169265,O=C(N/N=C\c1cccnc1)c1ccccc1O,0,0.2745097,9824 -169270,CCc1cc2c3c(c(=O)oc2cc1OCC(=O)OC)CCCC3,0,0.252727,10826 -169274,COc1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1OC,0,0.2582375,10569 -169276,COc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1,0,0.15609531,17069 -169293,CCOc1ccc(NC(=O)CCN2CCN(C)CC2)cc1,0,0.17553939,15636 -169321,Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1,0,0.21863721,12771 -169327,COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.38950893,5796 -169328,CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.37475014,6215 -169330,COc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.1956459,14225 -169340,CC(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.17400682,15764 -169343,CCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.36356148,6551 -169348,CC(C)(C)NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.433667,4767 -169357,O=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1,0,0.22335328,12484 -169358,O=C(Nc1ccccc1)c1ccco1,0,0.25532797,10704 -169366,C=CCn1c(NCc2ccc(OC)cc2O)nc2ccccc21,0,0.5350145,2991 -169373,COc1ccc(Br)cc1/C=N/NC(=O)c1cccnc1,0,0.48392424,3822 -169390,COc1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1,0,0.28553364,9292 -169391,COc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.29755294,8819 -169418,O=C(Nc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1,0,0.30206332,8629 -169421,Fc1ccccc1CNCc1ccc2c(c1)OCO2,0,0.31938666,7983 -169437,COc1cccc(CN2CCNCC2)c1,0,0.2076877,13480 -169439,COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)N=Cc1ccccc1O,1,0.71388125,1002 -169443,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)cc1OC,0,0.10058096,21185 -169447,CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1319329,18844 -169455,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(F)cc1)c1cccs1,0,0.1251089,19354 -169470,COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.10542972,20862 -169473,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1,0,0.30558026,8507 -169474,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.14246441,18104 -169491,CC1Oc2ccccc2N(CC(=O)Nc2ccccc2F)C1=O,0,0.19539863,14244 -169506,Cc1nc(Nc2ccccc2F)c2nnn(Cc3ccccc3Cl)c2n1,0,0.72952974,864 -169523,CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.19541231,14242 -169532,COCCCNC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O,0,0.12991539,18983 -169540,COc1ccccc1N(Cc1cc2ccc(C)cc2[nH]c1=O)C(C)=O,0,0.28488615,9316 -169543,OCCN1CCOCCOc2ccccc2OCCOCC1,0,0.20872372,13403 -169544,CNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)CN(C)C,0,0.3643204,6521 -169558,CCOc1ccc(C(=O)OC(C)CN2CCCCC2)cc1,0,0.3094825,8352 -169562,COc1ccc(CN2C(=O)COc3ccccc32)cc1,0,0.5020211,3518 -169567,CCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1,0,0.3299123,7610 -169568,Cc1ccc2c(c1)N(CC(=O)Nc1ncccc1C)C(=O)C(C(C)C)O2,0,0.20534556,13629 -169583,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cc(Cl)ccc1O,0,0.62514347,1815 -169588,Cn1c2ccc(F)cc2c2nc3ccccc3nc21,0,0.80488414,406 -169611,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.3991585,5542 -169618,Oc1ccc(Cl)cc1CNc1cnc2ccccc2c1,0,0.6819936,1263 -169623,COC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,0,0.75758785,682 -169635,COc1ccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c2c1,0,0.2938984,8945 -169661,CC(C)CN1C2CCCC1CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C2,0,0.21035816,13307 -169680,CCOC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.2834238,9387 -169701,CC1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.107333176,20714 -169705,COc1ccccc1OCC(=O)Nc1ccncc1,0,0.11121482,20438 -169706,O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1Br,0,0.19702092,14118 -169707,COC(=O)C1(C)NC(c2ccc(C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.18618976,14909 -169709,COc1ccc(Cc2c(O)nc(SCC(C)C)[nH]c2=O)cc1,0,0.43485886,4745 -169712,NC(=O)c1ccccc1NC(=O)Cc1cccs1,0,0.13562767,18576 -169713,CNC(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.39581743,5621 -169744,CCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1,0,0.1793936,15394 -169750,COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(C)cc2)c1,0,0.25166935,10895 -169770,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,0,0.1812074,15266 -169775,CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.24760208,11121 -169784,O=C(NCc1ccccc1)c1c[nH]c2ccc(F)cc2c1=O,0,0.28579438,9285 -169804,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,0,0.4181783,5086 -169820,O=C(NCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.17829162,15459 -169824,CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.40080395,5506 -169831,O=C(CN1C(=O)COc2ccccc21)N1CCCC1,0,0.085953265,22058 -169835,COc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,0,0.1286166,19096 -169837,COc1ccc(-n2ncc3c(=O)n(CC(=O)NC(C)C)cnc32)cc1,1,0.15863718,16880 -169856,O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.27550474,9778 -169869,Cc1cc(C(F)(F)F)nc(SCCN2CCCCC2)c1C#N,0,0.29369372,8951 -169886,Cc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.2299302,12111 -169892,CC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.44641978,4517 -169898,O=NNc1nc2ccccc2n1Cc1ccccc1,0,0.3761251,6186 -169899,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3C)n2)cc1,0,0.64093184,1634 -169902,O=C(NN=C1CCCC1)c1cccc(Br)c1,0,0.24027131,11549 -169916,COc1ccc(C)cc1NC(=O)CCN1CCN(c2ccccc2F)CC1,0,0.3337307,7476 -169950,Cc1cc2c(cc1C)C(c1ccccc1OC(C)C)CC(=O)N2,1,0.69392514,1163 -169983,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)NC1CCCCC1,0,0.11439495,20200 -170016,COc1ccccc1OCCn1c(SCC(=O)O)nc2ccccc21,0,0.22798322,12213 -170019,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15893573,16854 -170028,Cc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1,0,0.39648193,5603 -170033,CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1ccc(Br)cc1,0,0.21049574,13294 -170039,COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1,0,0.8686113,146 -170045,Cc1cc(NC(=O)CCN2CCCCC2)ccc1Br,0,0.23542291,11796 -170081,C=CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.51915616,3237 -170086,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.21638612,12897 -170091,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc(Cl)c1O,0,0.37216896,6293 -170102,COc1ccc(-c2nc3ccc(C)cc3c(=O)o2)cc1OC,0,0.6431855,1618 -170109,O=C(CN1CCOCC1)NCc1cc([N+](=O)[O-])ccc1O,0,0.1128359,20309 -170113,Cc1cc(NC(=O)COc2ccccc2)ccc1Cl,0,0.2679116,10127 -170120,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.08164112,22273 -170123,Cc1cc(C)cc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.12150183,19645 -170127,CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21,0,0.308883,8376 -170147,CN(C)CCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccncc1,0,0.24426238,11311 -170163,COc1ccc(-c2c(C)nn(-c3ccccc3)c2NC(C)=O)cc1OC,0,0.5323747,3027 -170180,Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.32789978,7676 -170186,Oc1ccc2ccccc2c1C=Nc1ccccc1Br,0,0.8565435,183 -170189,Cn1c(=O)c(C(=O)NC2CCCCCC2)c(O)c2ccccc21,0,0.24763197,11120 -170201,Cc1ccc2nc(-c3ccccc3)oc(=O)c2c1,0,0.5388271,2940 -170216,O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1,0,0.3092064,8365 -170219,COc1nc(Nc2ccccc2F)nc(OC)n1,0,0.3082331,8397 -170245,CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.118972145,19840 -170263,Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C,0,0.0894254,21865 -170276,O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1,1,0.6763865,1312 -170305,N#CCNC1CC(=O)N(c2ccccc2)C1=O,0,0.18872133,14708 -170308,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,0,0.6565338,1473 -170318,COc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1,0,0.2191982,12745 -170321,Oc1ccc(/C=N/N=C/c2ccc(O)c(O)c2)cc1O,0,0.83985007,240 -170325,COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1OC,0,0.23623253,11755 -170336,Cc1ccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)cc1,0,0.71319836,1011 -170350,CCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.24421038,11315 -170375,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C(C)C)cc1,0,0.1262872,19269 -170394,COc1ccccc1C(=O)NCc1ccco1,0,0.16670844,16281 -170409,Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.28171015,9456 -170425,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.55702883,2655 -170432,CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C,0,0.7252513,905 -170433,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O,0,0.44730368,4488 -170434,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(Br)c1,0,0.6351486,1701 -170435,OC(c1nc2ccccc2[nH]1)C(O)c1nc2ccccc2[nH]1,0,0.5150782,3310 -170460,Cc1cccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c12,0,0.29211974,9018 -170474,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC,0,0.2920041,9026 -170500,Cc1ccc(OCC(=O)Oc2c(C)cccc2C)cc1,0,0.38610336,5883 -170506,Cc1ccc(NC(=O)c2cccnc2)cc1C,0,0.24019474,11553 -170508,COc1cc(NC(=O)CSCc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC,0,0.29406634,8938 -170522,COc1cccc(CNCc2ccccc2Br)c1OC,0,0.41518086,5157 -170535,COc1cc(C(=O)n2cnc3ccccc32)c([N+](=O)[O-])cc1OC,0,0.24616973,11208 -170537,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1C,0,0.46418887,4173 -170542,COc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.19589196,14207 -170553,COc1cc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)ccc1O,0,0.754053,710 -170565,CCOc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1,0,0.66151935,1424 -170594,O=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-],1,0.43003207,4835 -170610,CCCCCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.59568024,2167 -170645,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.45639065,4303 -170647,CN(C)N=Nc1ccc(-c2cn(Cc3ccccc3)cn2)cc1,0,0.58552986,2301 -170659,COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.4703379,4055 -170674,CC(=O)Oc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1,0,0.74763674,754 -170681,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.17918377,15405 -170698,S=C(Nc1ccccc1)N1CCc2ccccc21,0,0.32608584,7748 -170715,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.4501239,4425 -170718,CCOC(=O)CN1C(=O)N(CC(=O)OCC)C(c2ccccc2)(c2ccccc2)C1=O,0,0.1948125,14278 -170721,CCC(=O)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.34753582,7029 -170727,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.39534047,5632 -170741,CCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1,1,0.7572308,684 -170776,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1,0,0.116810985,20006 -170797,Nc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1,0,0.19639404,14174 -170812,Cc1ccc[n+](CC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.20772387,13478 -170827,COc1ccc(OC)c(CN2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.22819428,12203 -170830,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.11334663,20278 -170835,COc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.23010392,12101 -170838,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15473762,17163 -170841,Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1,1,0.7808954,531 -170850,CC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.32119474,7935 -170878,Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.49352452,3650 -170884,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1,0,0.62158376,1861 -170887,CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)S2)cc1,0,0.7903955,485 -170892,CC(=O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.3731005,6267 -170915,COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1O,0,0.6597593,1442 -170917,CCOc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1,0,0.53580725,2983 -170918,CC(=O)N(C)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.12579727,19303 -170923,O=S(=O)(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.29009438,9107 -170926,CC(C)CNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.16863962,16152 -170934,O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1Cl,0,0.78433925,513 -170936,COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl,1,0.29999253,8727 -170951,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1,0,0.18905707,14683 -170975,CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.32172084,7914 -170990,O=C(O)c1ccc(C(=O)Nc2cccc3ccccc23)c(C(=O)O)c1,0,0.316659,8070 -170991,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)c3ccccc3c2c1,0,0.36220178,6599 -170994,CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2cccc3c2c1NC3=O,0,0.3525121,6875 -171009,CCOCCCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.2927496,8996 -171010,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17918377,15406 -171031,Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)s1,0,0.6087159,1994 -171040,Nc1ccc2nc(CCCCc3nc4ccccc4[nH]3)[nH]c2c1,0,0.76768905,604 -171049,Cc1cc(C(=O)Nc2cccc(C)c2C)c2ccccc2n1,0,0.65968585,1443 -171055,O=C(O)C(Cc1ccc(F)cc1)c1ccccc1,0,0.5368482,2969 -171070,COc1cc(CNCc2ccc(OC)c3ccccc23)cc(OC)c1OC,0,0.74799883,752 -171076,O=C(O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.6847932,1241 -171106,Cc1ccc(CNCc2ccco2)cc1,0,0.27337208,9887 -171107,C=CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,1,0.49975407,3561 -171114,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.12676321,19226 -171117,CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC,0,0.3829601,5986 -171123,Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.19275,14422 -171124,COCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.11821577,19904 -171134,COc1nnc(-c2ccc(C)c(S(=O)(=O)NC(C)(C)CO)c2)c2ccccc12,0,0.5234292,3165 -171150,O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1,0,0.35450345,6824 -171169,O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.7700075,593 -171170,Nc1cccc(NC(=O)CN2CCOCC2)c1,0,0.14772314,17725 -171209,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,0,0.36607248,6466 -171217,O=C1CSC(=S)N1c1cccc(F)c1,0,0.3763735,6176 -171238,O=[N+]([O-])c1ccc2nc(C(O)C(O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,0,0.63698584,1684 -171240,O=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-],0,0.5909977,2227 -171243,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)O,0,0.039071146,23390 -171262,Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.31206587,8241 -171276,CC(=O)N(C)CC#CCN1CCC(O)CC1,0,0.13405757,18695 -171286,OCCNc1nc(Nc2ccccc2OC(F)(F)F)nc(N2CCCC2)n1,0,0.5118793,3351 -171348,Cc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,1,0.6978987,1134 -171349,O=C(O)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1,0,0.1791725,15407 -171389,O=C1C=C(c2ccc(F)nc2)CCC1,0,0.3405008,7255 -171407,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.09098385,21769 -171410,NC(=O)C1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.25740454,10609 -171414,O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.6519504,1514 -171419,Cc1cccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1,1,0.6664185,1393 -171422,CC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,1,0.6019279,2087 -171453,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.3317613,7541 -171469,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.21011378,13318 -171503,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.45949295,4252 -171543,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)OC(C)C3)n2)c1,0,0.5035563,3495 -171546,O=C(C1CCCN(Cc2ccc(Cl)cc2)C1)N1CCCCC1,0,0.22699684,12273 -171594,Cc1ccc2c(CN3CCCCC3C)cc(=O)oc2c1,0,0.28481534,9321 -171601,COc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1,1,0.88728535,99 -171608,O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.4411962,4624 -171647,CC(=O)Nc1c(-c2cc(=O)oc3cc(C)ccc23)oc2ccccc12,0,0.756245,696 -171660,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.14975034,17553 -171676,C/C(=N/N=C/c1ccccc1O)c1ccccc1O,0,0.54751116,2803 -171681,Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1,0,0.50154924,3528 -171688,Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Cl)cc2)c1,0,0.7973331,443 -171690,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.10841983,20642 -171706,CN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.31048003,8304 -171728,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.16035007,16765 -171736,CC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.37350145,6256 -171746,CCCCN(CCCC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.18014015,15336 -171758,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCC(=O)O)c(C)c12,0,0.13527419,18607 -171759,COC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C,0,0.0948302,21537 -171763,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)c(OC)c1,0,0.123991676,19447 -171766,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N12,0,0.20222247,13810 -171774,CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1,0,0.14297773,18063 -171784,CC(C)Cn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.5156581,3299 -171797,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.68786305,1216 -171819,COC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.3332317,7496 -171854,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C,0,0.5757538,2429 -171863,COc1ccccc1-c1ccc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc1C(=O)NCc1ccccc1,0,0.6447821,1600 -171871,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.52989405,3065 -171880,CNC(=O)N(O)C1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C,0,0.22455855,12411 -171885,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(Cl)c(C(=O)O)c1,0,0.29846305,8791 -171897,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c12,0,0.33419076,7463 -171898,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21,0,0.16204521,16640 -171899,CC(C)n1ncc(N2CCOCC2)c(Cl)c1=O,0,0.17213921,15898 -171903,Cc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2,1,0.33408913,7468 -171906,O=C(CN1C(=O)c2ccccc2C1=O)N(CCO)Cc1ccccc1,0,0.17338206,15812 -171913,CCCCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.14305224,18056 -171918,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1OC,0,0.33814785,7329 -171920,COc1ccccc1CNCc1ccc(C)cc1,0,0.44544354,4543 -171927,COc1cccc(CNCc2cc(OC)cc(OC)c2)c1,0,0.46816742,4105 -171932,CC(C)CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.4546251,4342 -171940,CCN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.26060617,10465 -171941,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1O,0,0.4387494,4667 -171942,O=C(CCc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O,0,0.20483881,13654 -171947,COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1,0,0.45726615,4291 -171954,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)N2CCCC2)C1,0,0.14370105,18016 -171955,COc1cc2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]c2cc1OC,0,0.7442073,769 -171968,C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.31676254,8066 -171969,CCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.21892153,12757 -171970,CCCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc21,0,0.6887181,1209 -171990,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1,0,0.1346838,18642 -172033,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1,0,0.110387266,20515 -172074,CNC(=O)N(O)C1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C,0,0.50858486,3412 -172085,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)ccc2S1(=O)=O,0,0.5683539,2521 -172099,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C,0,0.195829,14212 -172116,CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O,0,0.5581198,2640 -172141,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.3488592,6988 -172145,Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1,0,0.6035264,2071 -172154,C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.38098967,6043 -172171,CN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.21657728,12879 -172198,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1,0,0.58233887,2339 -172214,C=C1CCc2c([nH]c3ccc(OCC(C)C)cc23)C1=O,1,0.5787591,2378 -172220,COc1ccc2[nH]c(C(=O)O)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1,0,0.35280815,6866 -172236,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCCCO)CC(=O)N21,0,0.14792728,17703 -172248,Cc1cccc(C(=O)NNC(=O)c2ccccc2O)c1,0,0.14745128,17752 -172253,COc1ccc(C2(C)CC(=O)NC2=O)cc1,0,0.2076829,13481 -172272,O=C(C1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1,0,0.16390872,16496 -172283,Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O,0,0.3832226,5977 -172304,COc1cc(C(=O)N2CCN(C3CCCCC3)CC2)cc(OC)c1OC,0,0.16008154,16784 -172306,O=C(Nc1ccc(F)cc1)c1cc2ccccc2o1,0,0.41555396,5146 -172308,O=C(O)/C=C\c1cccc(-n2nnnc2SCc2ccccc2F)c1,0,0.13678959,18489 -172309,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O,1,0.644465,1601 -172310,COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O,0,0.4783541,3910 -172330,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1,0,0.27055153,10023 -172341,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2cccc(C)c2)c1,0,0.77126086,586 -172347,COc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)cc1,0,0.8858454,103 -172351,CCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.20460963,13669 -172405,COc1ccc(NC(C)=O)cc1CP(=O)(c1ccccc1)c1ccccc1,0,0.23058888,12077 -172406,COc1ccc(/C=N/Nc2nc(C)nc(N)n2)cc1,0,0.5774823,2401 -172417,COC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.75202733,724 -172429,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.33790314,7341 -172435,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c12,0,0.36402482,6538 -172437,Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2,0,0.48394662,3821 -172442,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1,0,0.07967964,22360 -172445,COc1ccccc1-c1c(C)oc2c(CN3CCCC(C)C3)c(O)ccc2c1=O,0,0.5588691,2630 -172446,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)o1,0,0.3050831,8528 -172461,COc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1,0,0.39510688,5642 -172462,[N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.41868272,5074 -172465,CCCC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12,0,0.60606724,2028 -172479,COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O,0,0.46742108,4118 -172485,O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(F)cc1,0,0.5434206,2859 -172494,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C)cc1,0,0.50735325,3435 -172499,Cc1cc2ncc(-c3cccs3)nc2cc1C,0,0.5926382,2200 -172523,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.45587713,4312 -172540,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1,0,0.43405914,4760 -172545,COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1,0,0.48192838,3851 -172551,CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1,1,0.7946276,459 -172570,Cc1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.6216952,1858 -172627,Cc1[nH]nc2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2,0,0.33827132,7326 -172632,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C,0,0.18659553,14875 -172638,Cc1cc(C)nc(N/N=C/c2ccncc2)n1,0,0.22178717,12569 -172642,CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(N2CCN(C)CC2)cc1,0,0.75994366,669 -172657,CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.15570226,17099 -172679,Cc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.17312065,15827 -172698,CCOc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,1,0.4386886,4668 -172700,C[C@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CCO)O2,0,0.4087969,5291 -172704,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(Cl)c1,0,0.19292487,14413 -172714,CCOc1ccc(-c2nc(N)nc(C)c2-c2ccc(Cl)cc2)c(O)c1,0,0.8675822,148 -172721,CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.19126198,14532 -172730,COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)ccc1OC(C)C,0,0.41895866,5073 -172731,Cc1c[nH]c2cccc(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)c12,0,0.5137462,3327 -172751,CCn1cc(C(=O)NCCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.19126198,14533 -172757,CCCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.2534575,10789 -172774,CCn1c2ccc(C)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.44755828,4481 -172776,COC(CNc1nc(SC)nc2sc3c(c12)CCN(C)C3)OC,0,0.4755627,3962 -172785,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)c1,0,0.5916633,2215 -172812,CC(C)[C@H](N)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.30226916,8622 -172817,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.42630354,4911 -172822,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.25016025,10973 -172834,CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1,0,0.38801032,5834 -172839,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1C,0,0.23867793,11635 -172904,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.11974294,19763 -172910,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O,0,0.27610004,9749 -172928,CCOC(=O)COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.17001213,16041 -172935,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.24120966,11484 -172938,CCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21,1,0.76781356,602 -172942,COc1ccc(CC(C)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20449449,13682 -172943,COc1c2occc2c(OC(C)=O)c2c(=O)cc(C)oc12,0,0.4570044,4294 -172952,CCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21,0,0.37153447,6307 -172980,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1C,0,0.14728795,17763 -172984,COc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1,0,0.4329776,4779 -172996,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.328191,7664 -173023,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1cccc(C)c1,0,0.46942374,4076 -173038,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cccc(F)c2)cc1,0,0.5622601,2593 -173041,COC(=O)C1(C(=O)O)Cc2cc([N+](=O)[O-])ccc2N2CCCC21,0,0.220949,12631 -173051,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.41700202,5114 -173062,COc1ccc2[nH]cc(/C=C/c3cc[n+](C)cc3)c2c1,0,0.8336394,270 -173073,Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.22982715,12117 -173075,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC2)cc1,0,0.07334391,22671 -173078,CCCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.2067383,13547 -173080,COC(=O)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)cc1,0,0.34852067,6999 -173087,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1,0,0.07125463,22751 -173090,Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3830054,5983 -173098,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.06680183,22909 -173120,NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1,0,0.08238594,22237 -173130,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.30005673,8720 -173146,C=CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.8429843,230 -173148,CCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC,0,0.24278302,11407 -173155,CCOC(=O)COn1c(=O)c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc21,0,0.2905941,9077 -173157,C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1,0,0.0588787,23128 -173161,C=CCC1(C(=O)N(C)Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1,0,0.10513439,20887 -173166,COC(C/C=C\[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.3796438,6075 -173167,COC(C[C@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.17260933,15865 -173176,COc1ccccc1/C=N/n1nnnc1N,0,0.18247254,15160 -173193,CCc1cc(-c2[nH]ncc2-c2ccc(OC)cc2)c(O)cc1O,0,0.78938025,491 -173196,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)c(OC)c1,0,0.31169322,8258 -173212,N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccccn1,0,0.5701198,2498 -173219,CC[n+]1c(/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc2ccccc21,0,0.46293285,4191 -173257,CCC(=O)c1cn([C@@H](CCC(OC)OC)CC(=O)OC(C)(C)C)cc1CC,0,0.21727845,12846 -173258,CCOC(=O)CCCCCNC(=O)c1ccc(F)cc1F,0,0.18849066,14728 -173261,CC(C)C(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15548925,17117 -173283,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(O)ccc2ccccc12,0,0.3385243,7319 -173290,COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1,0,0.28045377,9525 -173297,CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.6346585,1709 -173308,CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,0,0.47575948,3956 -173316,CC(C)n1cc(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc21,0,0.69937897,1120 -173319,Cc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1,0,0.5487304,2788 -173320,CCC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.224101,12438 -173321,CCC(=O)NCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C,0,0.25763762,10598 -173332,CCOC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,1,0.71773386,970 -173337,CCOc1ccccc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.33479005,7442 -173339,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=NCCN1CCNCC1,0,0.31528026,8120 -173378,CC(=O)N1CCN(CCN=Cc2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)CC1,0,0.092786595,21664 -173379,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1cccc(Br)c1,0,0.29066718,9072 -173380,Cc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12,0,0.38646698,5875 -173406,CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.24567284,11232 -173408,COc1ccc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,0,0.5776557,2398 -173410,COc1cc2c(cc1OC)/C(=C/C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NCC2,0,0.3159398,8096 -173418,O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.48067227,3873 -173426,CC(=O)NCCc1nc2cc(NC(=O)c3ccc(F)cc3)ccc2n1C,0,0.2928838,8988 -173431,CN(C)CCCn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.4690333,4086 -173443,COC(C/C=C/[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.3796438,6076 -173444,CC(C)C(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.25201342,10866 -173452,Cn1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2cc(F)ccc21,0,0.28747937,9211 -173455,COc1ccc(-c2cncnc2-c2ccc(OC)cc2O)cc1,0,0.70377773,1085 -173461,Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1C,0,0.751888,726 -173469,CCCCN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O,0,0.3007984,8689 -173473,COc1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.6821526,1261 -173518,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCO)c12,0,0.539448,2930 -173521,COc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1,0,0.84123385,235 -173530,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2,0,0.68614864,1233 -173540,CC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.26982123,10049 -173553,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC)CC1,1,0.6495034,1540 -173557,CNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,1,0.6993336,1121 -173590,Oc1c(Br)cc(Br)cc1CNc1nccs1,0,0.5370205,2966 -173614,CC(=O)Nc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.46884665,4090 -173618,Cc1c(CC(=O)NC(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.23561205,11787 -173619,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCOC)c12)OC(C)(C)CC3,0,0.069666006,22808 -173621,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)O)c1ccccc1)n2C,0,0.24297509,11390 -173630,CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,0,0.5285462,3088 -173634,COC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.7316569,849 -173645,O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3[C@H](C[C@@H]12)c1ccccc1N3OOSc1ccccc1,0,0.32379416,7834 -173650,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.1419421,18146 -173651,Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.32713982,7705 -173684,O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12,0,0.3829759,5984 -173686,CCCc1nc2c(s1)CCc1onc(-c3ccc(OC)cc3)c1-2,1,0.6357616,1697 -173688,COc1cc2sc3ccc(-c4ccc(N(C)C)nc4)cc3c(=O)c2cc1OC,0,0.77495575,565 -173696,CC(C)(C)c1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.5509376,2750 -173721,C=CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCCC,0,0.10793921,20680 -173740,O=C(Nc1cccnc1Cl)c1cc2ccccc2o1,0,0.43448636,4749 -173753,COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.40860283,5299 -173755,COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2F)c1OC,0,0.69249254,1172 -173758,COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.5867894,2282 -173760,CCC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12,0,0.80335325,413 -173776,O=C(O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.33865407,7313 -173784,CCN(CC)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.55967176,2626 -173794,COc1ccc2[nH]c(C(=O)NCc3ccccc3)c(C)c2c1,0,0.35470286,6818 -173803,CN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1,0,0.42522228,4931 -173836,COCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCOC,0,0.085989624,22057 -173841,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.5385271,2942 -173850,CCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2457169,11230 -173867,CCC(C)(CCNC(=O)Cc1ccccc1)c1ccccc1OC,0,0.24285294,11401 -173876,CCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC,0,0.14901534,17604 -173878,CCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.2212321,12607 -173888,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.58076775,2353 -173899,CCOc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3OC)cc2c1,1,0.8051617,402 -173908,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.10516007,20884 -173912,COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O,0,0.52325094,3169 -173914,O=C(CC(c1ccccc1)c1ccccc1O)NCCc1ccccc1,0,0.27523005,9790 -173969,Cc1ccccc1-c1nc(C#N)c(N2CCC(C)CC2)o1,0,0.5729507,2465 -174015,COc1cccc(SCc2noc(C(=O)NCCN(C)C)c2C(=O)NCCN(C)C)c1,0,0.14685021,17799 -174024,CC(C)OCCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.13410266,18690 -174025,COc1cc2[nH]c(C(=O)NCc3ccccc3)cc2c(OC)c1OC,0,0.5442245,2846 -174028,COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)o1)C2=O,0,0.71326387,1010 -174033,Cc1ccc(NC(=O)CN2CCOCC2)cc1Cl,0,0.18058802,15301 -174046,O=C(CN1CCOCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.33437604,7455 -174057,Cc1cc(=O)n(Cc2ccc(F)cc2)c(/N=C/N(C)C)n1,0,0.42447788,4944 -174072,Nc1ccc(Oc2ncccn2)cc1,0,0.21486536,12982 -174074,Cn1cccc1C(=O)/C(C#N)=C/c1ccc(F)cc1,0,0.7676167,606 -174079,COc1ccc(-c2cc(C3CCN(CC(O)C(F)(F)F)CC3)[nH]n2)cc1,0,0.24203593,11442 -174086,N#Cc1cn(N2CCCCC2)c(=O)[nH]c1=O,0,0.13710737,18465 -174090,CCOC(=O)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.18604364,14919 -174093,O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1,0,0.21992487,12690 -174124,COC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1,0,0.16210128,16634 -174126,Cc1ccc(F)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.25161698,10899 -174127,O=C(Cc1ccccc1)N/N=C/c1cccnc1,0,0.24832699,11077 -174133,Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.26434392,10274 -174167,CC(C)CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.1299249,18981 -174179,COc1ccc2[nH]cc(CCNC(=O)c3ccccc3Cl)c2c1,0,0.48749554,3756 -174210,Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.30044994,8704 -174218,FC(F)(F)Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1,0,0.7569473,688 -174250,CCN(CC)CCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21,0,0.12788011,19150 -174260,CC(C)Oc1ccccc1Cn1c(=O)oc2ccccc21,0,0.4149014,5164 -174270,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.27241272,9930 -174273,CCOC(=O)c1sc(NC(=O)c2sc(C)nc2C)nc1C,0,0.44549054,4540 -174275,Cc1ccc(NC(=O)Cn2ncc3ccccc32)c(Cl)c1,0,0.7830339,520 -174283,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccccc1F,0,0.36933368,6377 -174292,CC(C)(C)c1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1,0,0.42563763,4921 -174301,CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.21265616,13147 -174302,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)SC1=S,0,0.7503837,736 -174306,COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O,0,0.6335105,1722 -174330,Cn1c(=O)c2c(nc(SCc3ccc(C(=O)O)cc3)n2C)n(C)c1=O,0,0.10153199,21126 -174332,Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN,0,0.37646905,6171 -174333,COCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.24387899,11330 -174351,COc1ccccc1N1CCN(C(=O)c2cc(=O)c3ccc(C)cc3o2)CC1,0,0.5074054,3434 -174358,COc1ccc(N2CCN(C(=O)c3cc(=O)c4ccc(C)cc4o3)CC2)cc1,0,0.39849374,5554 -174365,CCC(C)NC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.11143673,20421 -174367,Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1,0,0.2903086,9095 -174386,O=C(O)c1ccc(-n2nnnc2SCc2ccccc2Br)cc1,0,0.15758382,16956 -174387,OC(COc1ccc(Br)cc1)Cn1ccnc1,0,0.23391666,11889 -174412,Cc1nnc2c(NCCC(C)C)nc3ccccc3n12,0,0.19124193,14534 -174415,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(C)ccc2O1,0,0.45571047,4318 -174418,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1,0,0.460911,4222 -174426,CC(C)(C)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.27181572,9962 -174433,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1,1,0.41420987,5185 -174443,Cc1nnc(C)n1/N=C/c1c(O)ccc2ccccc12,0,0.6151674,1918 -174466,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccccc1O)NC2,0,0.7561123,697 -174475,CC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1,0,0.43819046,4679 -174485,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.24826512,11080 -174491,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.09828234,21311 -174493,COc1cc(C=O)ccc1OCc1ccncc1,0,0.27393246,9855 -174510,CCc1nc2cccnc2n1-c1ccc(CC(=O)NC(C)CC)cc1,0,0.10289673,21029 -174512,CN(C)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.1626903,16587 -174521,C/C(=C\c1ccc(N)cc1)c1nc2ccccc2[nH]1,0,0.7437374,772 -174523,COc1ccc(C(O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.5267657,3111 -174529,c1ccc(-c2nnc(CN3CCCCC3)o2)cc1,0,0.17264953,15864 -174547,CC(C)OCCCNc1ncnc2c1nc1n2CCCC1,0,0.26016995,10483 -174548,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1,0,0.28503224,9309 -174550,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2)cc1,0,0.3276216,7692 -174562,COC(=O)C1CN(C(=O)COc2ccc(C)cc2)c2ccccc2O1,0,0.19210035,14464 -174584,COCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.413329,5205 -174604,COc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.09042726,21804 -174615,CCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.1682144,16179 -174621,Cc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)s1,0,0.85619706,186 -174622,Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)s1,0,0.42240685,5001 -174628,CC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(O)cc12,0,0.6385742,1663 -174641,COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1,0,0.26760852,10141 -174653,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,0,0.49066195,3706 -174658,CN1CCN(c2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)CC1,0,0.8761123,118 -174694,COc1ccc(CC(=O)Nc2ccccc2NC(=O)Cc2ccc(OC)cc2)cc1,0,0.43063086,4814 -174709,COC(CNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)OC,0,0.10604105,20809 -174731,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,0,0.36951745,6372 -174732,COc1ccc(CNC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1,0,0.37037435,6342 -174740,Cn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.3872455,5856 -174743,Cc1cc(C)c(NC(=O)Cn2ncc3ccccc32)c(C)c1,0,0.39588985,5619 -174747,CCOC(CNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)OCC,0,0.14064457,18219 -174752,COCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,0,0.72173506,932 -174757,COc1cccc(NC(=O)c2cccnn2)c1,0,0.1903897,14594 -174783,CCC1CN(C(=O)NCc2ccc(C)cc2)c2ccccc2O1,0,0.44773188,4476 -174785,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(Cl)ccc2O1,0,0.4742098,3988 -174820,COc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.24809489,11090 -174830,COc1ccc(-c2csc(NC(=O)c3ccccc3Br)c2C(=O)O)cc1,0,0.5347709,2994 -174845,CCCCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21,0,0.3819414,6014 -174852,CCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O,0,0.29124612,9049 -174854,O=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.20956211,13355 -174860,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1,0,0.6833399,1253 -174871,N#CCC(=O)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12,0,0.85831904,180 -174878,COC(=O)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.13975345,18281 -174883,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.07048657,22781 -174914,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S,0,0.5398442,2921 -174970,CCCC(=O)Nc1c(-c2cccc(C)c2)c(=O)c2ccccc2n1C,0,0.27075958,10012 -174979,COc1ccc(OC)c2c1cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C,0,0.09147082,21735 -174988,Cc1c(C(=O)O)sc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.23067173,12071 -174997,CCOc1ccc2[nH]c(C(=O)N/N=C/c3cccc(OC)c3OC)cc2c1,0,0.7999228,433 -175012,CC(C)CC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.2080503,13458 -175020,O=C(Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3)NCCO,0,0.23883787,11625 -175023,Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCO)c12,0,0.50080323,3542 -175035,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)[C@H](C(=O)O)C2,0,0.31289217,8210 -175038,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.2822966,9430 -175041,C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.120202065,19725 -175080,COc1ccc(OC)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1,0,0.3892164,5803 -175082,CC(=O)c1ccc(NC(=O)CNC2CCCCC2)cc1,0,0.11933042,19800 -175086,O=C(Cn1c(NCCO)nc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.3925937,5710 -175119,CC1=NN(C(N)=S)C(=O)C1N=Nc1cc(Cl)ccc1Cl,0,0.47012722,4059 -175142,C=CCn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.12779811,19158 -175152,CCOCCCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1Cl,0,0.47710463,3932 -175157,CCCN1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1,0,0.20518231,13640 -175172,COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1,0,0.28091496,9499 -175190,Cc1ccc(C)c(-c2csc(Nc3ncccn3)n2)c1,0,0.5781783,2388 -175205,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.1855946,14948 -175217,Cc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1,0,0.7100488,1032 -175241,CC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.2019557,13827 -175269,Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1,0,0.46221846,4201 -175298,Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1,0,0.22257268,12525 -175302,CN(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1,0,0.20966925,13346 -175307,Cc1ccc2[nH]c3nc(SCC#N)nnc3c2c1,0,0.52920455,3073 -175313,CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,0,0.08864661,21916 -175342,CCOc1cc(CNCCc2ccccc2F)ccc1OC,0,0.36195606,6606 -175353,Clc1cccc(CNCCc2ccc3c(c2)OCO3)c1,0,0.38783023,5840 -175357,CC(=O)Nc1ccc(N2C(=O)c3cccc4c(O)ccc(c34)C2=O)cc1,0,0.78582674,506 -175359,O=C(O)c1cccc(N2C(=O)c3cc4cccc(Br)c4cc3C2=O)c1,0,0.42021325,5047 -175365,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2ccccc2c1=O,0,0.3317378,7542 -175366,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccccc1F,0,0.13469584,18641 -175367,Cn1nnc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc21,0,0.36351693,6556 -175374,CCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.1719391,15910 -175382,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)cc(OC)c1OC,1,0.70878017,1040 -175389,CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)ccc1C,0,0.3386281,7316 -175402,COc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1OC,0,0.37518653,6201 -175404,Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(O)CN1c1ccccc1,0,0.20085277,13880 -175416,O=C(O)CCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.50917476,3405 -175419,O=C(O)c1cc2ccc3cccc4ccc(c1)c2c34,0,0.6954659,1151 -175420,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1,0,0.28120643,9487 -175430,Cc1cc(SCC(=O)N/N=C/c2ccc(C(=O)O)cc2)nc2ccccc12,0,0.52552134,3135 -175435,CCOc1ccc(NC(=O)c2cc(OC)nc3ccccc23)cc1,1,0.54804146,2796 -175449,O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.18244193,15164 -175452,CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.50324106,3500 -175455,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(F)cc1,0,0.41353098,5201 -175457,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.6660797,1396 -175472,CC(=O)Nc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1,0,0.37749368,6144 -175492,COC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.48659733,3772 -175493,Cc1cccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)c1,0,0.5462749,2824 -175502,Nc1cc(N)cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.44731012,4487 -175506,COc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.14276414,18079 -175513,CCCCN1C(=O)CCC(C(=O)O)C1c1ccc([N+](=O)[O-])cc1,0,0.17939758,15393 -175515,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.2928179,8991 -175522,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1,0,0.2762308,9741 -175524,O=C(O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F,0,0.30322242,8592 -175526,O=C(NCC1CCCO1)c1ccc[nH]1,0,0.117974885,19927 -175530,CN(C)CCCNC(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.13203844,18832 -175531,N#C/C(=C\c1ccc(O)cc1)C(=O)NCc1ccccc1,0,0.69231737,1173 -175532,CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.5937407,2188 -175547,Cc1ccc(CN2C(=O)CSC(C)C2=O)cc1,0,0.1848834,15008 -175572,N#CCc1nn(Cc2ccc(F)cc2)c(=O)c2ccccc12,0,0.3930992,5699 -175574,Cc1nnsc1S(=O)(=O)c1ccccc1,0,0.24591312,11225 -175595,NC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2)C1=O,0,0.27708405,9699 -175601,Fc1cccc(Cl)c1CSc1nnc(-c2ccncc2)o1,0,0.2173064,12842 -175617,Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1,0,0.37415332,6238 -175618,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.31641924,8077 -175623,Cc1nnsc1S(=O)c1ccc(Br)cc1,0,0.36250415,6594 -175636,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.2881805,9187 -175638,N#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O,0,0.36874992,6393 -175689,CC(=O)Nc1ccc(SCc2c(C)noc2C)cc1,0,0.24666846,11177 -175695,COc1cccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)c1,0,0.40650594,5355 -175696,Clc1ccc(CN2CCC(c3ccccc3)CC2)cc1,0,0.45925778,4256 -175700,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.486132,3782 -175703,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1Cl,0,0.2891303,9142 -175710,COC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.28795272,9196 -175712,Cc1nn2cnnc2c(C)c1Cc1c(F)cccc1Cl,0,0.2758617,9762 -175719,CCCCc1cc(C)c(S(=O)(=O)c2ccccc2C)c(=O)[nH]1,0,0.22207604,12551 -175723,Cn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O,0,0.5360643,2980 -175726,NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.15469818,17167 -175758,Cc1cc(C)c(S(=O)(=O)c2ccccc2C(C)C)c(=O)[nH]1,0,0.41309354,5209 -175789,CC(C)(C)N(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.28682253,9240 -175791,Nc1ccc(CCn2ccnc2)cc1,0,0.24227415,11427 -175800,OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl,0,0.48005316,3882 -175811,Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(=O)[nH]1,0,0.3786257,6107 -175829,COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.30492803,8534 -175830,Cc1cccc(Cc2ncc(C(F)(F)F)cc2Cl)c1,0,0.38958883,5790 -175858,O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O,0,0.14727122,17765 -175861,Fc1ccc(OCc2cc(-c3ccccc3)no2)cc1,0,0.49644366,3606 -175868,Fc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1,1,0.54103535,2896 -175873,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15573865,17096 -175875,COc1ccc(C(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.6581342,1461 -175899,O=C(c1cnn(-c2ccccc2)c1)c1cc(F)ccc1O,0,0.44214815,4607 -175937,COC(=O)c1nn(-c2ccc(OC)cc2)ccc1=O,0,0.18783802,14782 -175948,O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1O,0,0.60509145,2041 -175960,COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC,0,0.687777,1218 -175973,CCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,1,0.4449411,4551 -176004,NC(=O)CN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O,0,0.12471821,19384 -176019,Cc1nc(N)nc(SCc2ccc([N+](=O)[O-])cc2)c1N,0,0.49438173,3632 -176060,Cc1cccc(CS(=O)(=O)c2ncc(CO)n2C)c1,0,0.44525483,4547 -176070,Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccc(F)cc1,0,0.76507026,624 -176073,O=c1ccc2ccccc2n1Cc1cccc(F)c1,0,0.5245762,3149 -176077,Cc1ccc(Sc2cnccc2C#N)cc1,0,0.54588795,2830 -176112,COc1ccc(-c2cnc3c(-c4ccc(F)cc4)cnn3c2N)cc1,0,0.76304,643 -176149,Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(Cl)n1,0,0.4806855,3872 -176202,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0,0.7913171,480 -176209,O=C(CN1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,0,0.31794938,8029 -176221,CCOC(=O)C1CN(S(=O)(=O)c2cc(OC)ccc2OC)C1,0,0.11910891,19823 -176232,O=C(CN1CCOCC1)Nc1ccc(F)cc1,0,0.13674091,18498 -176248,C=CCn1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1=O,0,0.18717746,14834 -176266,O=C(O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,0,0.28929773,9131 -176298,C#CCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.33602762,7409 -176300,Cc1snc(SCc2ccc(Cl)cc2)c1C#N,0,0.62357056,1837 -176304,Nc1c(-c2ccccc2)cnn1-c1ccccc1,0,0.52443427,3150 -176309,COc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.52478814,3146 -176321,Cc1c(C)n(Cc2ccccc2)c2ncnc(Cl)c12,0,0.6467906,1574 -176322,C=CCn1cccc(C(=O)Nc2ccc(SC)cc2)c1=O,0,0.2085994,13410 -176328,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.17521197,15665 -176340,COC(=O)CC1COc2ccccc2N1C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.27089995,10002 -176351,O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.84432656,226 -176352,COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.67027104,1363 -176356,O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2,0,0.4109136,5253 -176381,CCCC1C(=O)Nc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1,1,0.41764995,5102 -176399,O=C1CC(c2ccccc2)c2cccc(F)c21,0,0.4538658,4351 -176400,COc1cc(C(=O)NCCSc2ccc(Cl)cc2)cc(OC)c1OC,0,0.53992546,2918 -176401,COc1ccc(N2CCN(CC(=O)c3ccccc3)CC2)cc1,0,0.5206581,3216 -176416,O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(Cc2ccccc2)CC1,0,0.45129606,4403 -176419,Cc1ccc(-c2cnn(-c3ccccc3)c2N)cc1,0,0.5835591,2330 -176455,O=C(C(=O)c1ccc(O)cc1)c1ccccc1,0,0.38643742,5877 -176458,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21,0,0.5043076,3487 -176466,CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1,0,0.28352544,9384 -176475,Cc1cc(Br)c2c(c1)C1(OCCO1)C(=O)N2,0,0.32944226,7629 -176488,O=c1c([N+](=O)[O-])c(O)c2ccccc2n1Cc1ccccc1,0,0.4993929,3565 -176494,CCCCN(C)CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.5322148,3028 -176505,CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.1951836,14259 -176506,CC(C)CNC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.35631245,6771 -176508,COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1Cl,0,0.42925388,4850 -176509,Cc1cc(C(=O)Nc2ccncc2)ccc1[N+](=O)[O-],0,0.21672796,12870 -176517,Cn1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)c2ccccc21,0,0.78706914,504 -176519,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,0,0.22230627,12537 -176531,Cc1cc(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc12,0,0.4723944,4013 -176536,CCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2nsnc12,0,0.103760265,20973 -176565,CCNNC(=O)C(O)(Cc1ccccc1)Cc1ccccc1,0,0.4908075,3704 -176569,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.47984874,3885 -176575,O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1,0,0.16492,16414 -176582,Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl,0,0.82667387,301 -176589,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.17468123,15714 -176609,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2839633,9364 -176610,CCOC(=O)C1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1,0,0.11712506,19989 -176611,CC(C)(C)NC(=O)CCN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21,0,0.34669194,7057 -176625,Cc1cc(C)c2c(c1)C1(OCCO1)C(=O)N2,0,0.32944784,7628 -176628,COc1ccccc1N1C(N)=NC(N)=NC12CCCCC2,0,0.31275406,8215 -176636,COCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1,0,0.34208655,7199 -176641,COc1ccccc1P(=O)(Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.44622552,4525 -176652,O=C1CC(c2ccc3c(c2)OCCO3)Oc2ccc([N+](=O)[O-])cc21,1,0.2006075,13895 -176653,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(F)cc1)NCC2,0,0.6708219,1357 -176660,Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1N,1,0.74132353,788 -176671,Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1,0,0.19126266,14531 -176700,CC(=O)Nc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1,0,0.8353476,260 -176707,COc1cc2c(C(=O)N(C)c3cc(Cl)ccc3OC)cn(C)c(=O)c2cc1OC,0,0.4677255,4114 -176711,CCCc1nc(SCC(=O)O)c2sc(=S)n(-c3ccccc3)c2n1,0,0.6258138,1809 -176724,Cc1cc(C)nc(NC(=O)c2ccccc2O)n1,0,0.23936807,11595 -176725,CCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl,0,0.1931388,14393 -176728,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1Cl,0,0.4042148,5411 -176738,O=c1[nH]c2ccc(NCc3ccc(OCc4ccccc4Cl)cc3)cc2[nH]1,0,0.47659838,3941 -176744,O=c1c2cc([N+](=O)[O-])ccc2nc2n1CCC2,0,0.27153742,9970 -176767,CC(NC(=O)c1cc2ccccc2oc1=O)c1ccc(O)cc1,0,0.35936004,6684 -176795,Nc1nc(-c2ccc3c(c2)CCCC3)c(CC(=O)O)s1,0,0.4543572,4344 -176817,COc1cc(Br)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1OC,0,0.66396856,1407 -176819,COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1,0,0.80305016,414 -176838,CC(C)OCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.15900083,16852 -176855,Cc1cc(C)nc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1,0,0.23568262,11784 -176877,COc1cc2c(cc1OC)CN(C(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2,0,0.11207879,20369 -176884,CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.05725731,23165 -176898,CCOC(CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C)OCC,0,0.21370995,13078 -176900,COCCn1cc(C(=O)NCCCOC(C)C)c2c3ccccc3n(C)c2c1=O,0,0.25102714,10931 -176907,CCCCN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O,0,0.27117175,9987 -176908,COc1ccccc1CCn1c(N)cc(=O)[nH]c1=O,0,0.14275411,18080 -176909,CCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.24168359,11460 -176921,C[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.06397483,22992 -176941,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.38537958,5901 -176952,CCCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21,0,0.5822382,2341 -176970,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCc2ccccc21,0,0.6588811,1455 -176971,CCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc12,0,0.32768786,7689 -176987,CCOc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1OC,0,0.5764792,2418 -176988,Cn1c(SCc2ccc(F)cc2)nnc1-c1ccncc1,0,0.2515356,10904 -176999,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12,0,0.56986153,2503 -177004,COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(OC)c(OC)c3)cc2oc1=O,0,0.23640963,11746 -177011,CCn1cc(C(=O)N(C)c2cc(C)ccc2OC)c2cc(OC)c(OC)cc2c1=O,0,0.37959933,6077 -177021,CSCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,0,0.6493187,1545 -177050,CC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.22941558,12144 -177056,CCC(=O)NCCc1nc2cc(NC(=O)Nc3ccccc3)ccc2n1C,0,0.21185169,13205 -177081,N/C(=N\[N+](=O)[O-])N1CCN(C(=O)Oc2ccccc2)CC1,0,0.088629335,21919 -177089,CC(C)c1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.42528126,4929 -177090,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(OC)cc1,0,0.118094616,19914 -177123,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C)c1,0,0.2462896,11201 -177130,CCCCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.14391655,18006 -177149,CC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.1969776,14126 -177156,Cc1ccc(C(C)(C)C)c(SCC(=O)Nc2nnc(C)s2)c1,0,0.2619652,10399 -177161,CCOc1ccc(N(CC)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2446295,11292 -177164,CCCn1c2ccccc2c2cnn(CC(=O)OC)c(=O)c21,0,0.18227136,15175 -177170,CCC(CC)C(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.18266386,15145 -177191,CCOC(=O)c1cnc2cc(F)c(F)cc2c1N1CCOCC1,0,0.33413354,7466 -177199,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1OC,0,0.14097425,18201 -177203,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.20100273,13872 -177217,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccccc1C(=O)O,0,0.20050655,13898 -177233,O=Cc1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O,0,0.6001173,2109 -177246,NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)O)(C(=O)Nc2ccc3c(c2)OCCO3)C1,0,0.09120307,21752 -177258,CCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1OC,0,0.57946223,2365 -177262,Cc1ccc(-n2[nH]c(C)c(/C=N/NC(=O)c3ccc(O)cc3O)c2=O)cc1,0,0.37333968,6260 -177264,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3)ccc12,0,0.4423858,4603 -177277,CCC1(C)Cc2ccccc2-c2nc[nH]c(=O)c21,0,0.3744606,6222 -177286,CC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.31981826,7969 -177298,CCCCN(C)CCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.20640017,13572 -177301,Oc1ccccc1Nc1nc(-c2ccccc2O)nc2ccccc12,0,0.8842746,105 -177319,CN1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1,0,0.5399146,2919 -177322,C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(O)cc3)N2C1=S,0,0.5519254,2733 -177329,CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.23962533,11579 -177343,OC(CN1CCCCC1)c1c[nH]c2ccccc12,0,0.29205933,9023 -177360,Cc1cccc2c3c([nH]c12)CCN(C)C3,0,0.38226572,6005 -177380,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.28177643,9452 -177381,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.24421479,11314 -177385,CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1,0,0.2628593,10350 -177392,CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc21,0,0.33674252,7378 -177395,CC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.44366208,4578 -177406,COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.217677,12826 -177413,Fc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.34284365,7176 -177426,CCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.41209793,5228 -177430,Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1,0,0.7930207,474 -177432,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O,0,0.6741331,1324 -177433,COc1ccc2[nH]cc(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1,0,0.16347264,16529 -177451,CCOC(CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C)OCC,0,0.2455475,11237 -177456,COc1cc(OC)cc(C(=O)NNC(=O)c2cc3ccccc3cc2O)c1,0,0.60550815,2037 -177464,COc1ccc(-c2cc(C(=O)Nc3c(F)cc(F)cc3Br)no2)cc1,0,0.71785015,967 -177466,CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(OC)cc4OC)ccc3n2)CC1,0,0.6506613,1532 -177470,Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CCCO)n(C)c1=O,0,0.38367727,5962 -177483,N#C/C(=C\c1ccccc1O)C(=O)Nc1ccccn1,0,0.63688695,1687 -177492,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CC(C)C)CCC1=O,0,0.16480973,16424 -177510,CCCCCCCN1CCC(=O)N(CCO)CC1,0,0.11266218,20328 -177518,O=C1CCN(CCCc2ccccc2)CCN1CCO,0,0.15696639,17002 -177525,CCCCCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.4744049,3985 -177544,CC(C)CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.20722911,13512 -177548,COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1,0,0.31212488,8237 -177565,COc1cc2oc3ccccc3c(=O)c2cc1OC,0,0.6241037,1832 -177582,CC(C)C[C@@H](COc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.32404834,7826 -177583,O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1,0,0.6081599,2006 -177593,COc1cc(-c2noc(C)c2C#CCO)cc(OC)c1OC,0,0.4772485,3929 -177598,CCOC(=O)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cc1F,0,0.82973504,285 -177619,Cc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1C,0,0.7182947,963 -177626,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(F)c(OC)c1)NC2,0,0.6497571,1537 -177637,CCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.29670253,8851 -177647,O=c1c2ccccc2nc(/C=C/c2ccccc2)n1CCCO,0,0.7680432,599 -177654,CC(C)c1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.34862924,6993 -177656,Cc1ccc(-c2nn(CCC(=O)NC(C)C)c(=O)c3ccccc23)cc1,0,0.19449094,14302 -177670,CCc1ccc(NC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.45558646,4324 -177691,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)c1,0,0.13901295,18335 -177693,COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Br,0,0.7624303,647 -177716,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.103286296,21005 -177725,CN1CCN(CCNC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.084389515,22143 -177744,COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC,0,0.3957457,5624 -177753,COCCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.6305467,1747 -177754,CCc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1,0,0.4490478,4446 -177758,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12,0,0.56611466,2549 -177778,CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.28285286,9408 -177781,Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1C,0,0.64085996,1635 -177788,COc1cc2sc(C)nc2c2ccccc12,0,0.49261147,3663 -177791,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CCCC2=O,0,0.45494115,4335 -177800,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2OC)cc1,0,0.24223153,11431 -177801,CCCCOC(=O)c1ccc(NC(=O)C(=O)CC(=O)c2ccc(OC)cc2)cc1,1,0.37505662,6206 -177804,Cc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.44954088,4441 -177806,CCC(C)NC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.4857267,3789 -177808,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(F)cc1,0,0.25251573,10843 -177809,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NC(C)C)cc12,1,0.50925124,3403 -177816,O=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.42334446,4976 -177820,COC(=O)c1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1,0,0.3991604,5541 -177824,COc1ccc(OC(C)C(=O)NC(C)c2ccccc2)cc1,0,0.3000277,8723 -177829,COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)O)c2C#N)cc(OC)c1OC,0,0.8530397,194 -177842,COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC,0,0.50838244,3418 -177844,CN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12,0,0.40918466,5285 -177845,Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.43053705,4817 -177847,COc1cccc(C2NC(=O)CCC2[N+](=O)[O-])c1OC,0,0.14860709,17644 -177864,COc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.27155873,9968 -177896,CC(C)(C)c1cc(C(=O)NCCCn2ccnc2)cc(C(C)(C)C)c1,0,0.14844033,17657 -177922,CCCN(CCC)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.1677919,16201 -177956,COc1ccc(CCNC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC,0,0.12193325,19617 -177957,CC1=C(C(=O)OCCBr)C(c2cccc3ccccc23)NC(=O)N1,0,0.24833514,11076 -177972,CCc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1,0,0.23185058,12006 -177981,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccs3)C2)c1,0,0.40467626,5399 -177985,Cc1ccnc(N2C(=O)c3ccccc3C2=O)c1,0,0.31959713,7978 -177986,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1OC,0,0.07585011,22537 -177993,CC(=O)NN1C(=O)c2ccccc2NC1c1cccc([N+](=O)[O-])c1,0,0.2707594,10013 -178006,Cc1cc(=O)[nH]c(Nc2ccccc2C)n1,0,0.27480897,9810 -178009,Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.37602252,6190 -178015,Cc1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-],0,0.15585011,17084 -178028,COc1ccc(CNc2cccc3[nH]c(C(F)(F)F)nc23)cc1,0,0.63318247,1727 -178039,CCc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.2251251,12381 -178051,CCN1/C(=C/c2cccc[n+]2C)Sc2ccc(OC)cc21,0,0.6092738,1985 -178062,COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O,0,0.36714974,6441 -178065,Cc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.22691415,12276 -178079,Cc1ccc(CNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.38265118,5998 -178092,COc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1,0,0.6774131,1304 -178104,Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12,1,0.58565897,2299 -178116,CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.45009202,4427 -178143,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)O)cc3)cc2C1=O,0,0.12444142,19406 -178145,CCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.20677978,13543 -178168,COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl,0,0.32779604,7681 -178174,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.1927747,14420 -178185,Cc1nn(C(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Cl,0,0.13891217,18344 -178187,COc1ccccc1C1=NN(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1,0,0.77771765,547 -178203,COCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C,0,0.22935922,12145 -178216,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1Cl,0,0.2675565,10148 -178228,COc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.55454284,2692 -178241,Cc1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,0,0.11047167,20504 -178244,CCOc1ccccc1NC(=O)Cn1c(=O)oc2cc(Cl)ccc21,0,0.2646974,10259 -178264,COc1cccc(C2(O)C(=O)Nc3ccccc32)c1,0,0.47431296,3987 -178269,COc1ccc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.47143114,4033 -178270,N/C(=N/[N+](=O)[O-])N1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1,0,0.09330363,21625 -178280,Cc1cc(F)ccc1S(=O)(=O)NCC1CC2CCC1C2,0,0.23158164,12024 -178305,O=S(=O)(c1ccc(F)cc1)N1CCCN(Cc2c(F)cccc2F)CC1,0,0.17165044,15931 -178316,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.18158743,15240 -178317,CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.21243156,13170 -178318,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O,0,0.23162141,12021 -178329,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)O)c(C)nc32)cc1,0,0.5845392,2315 -178330,Cn1c(/C=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c(=O)n(C)c1=O,1,0.86161256,163 -178347,CCN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.47981402,3887 -178364,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCOC)cc3C2=O)CC1,0,0.11036224,20519 -178368,C=CCn1c(Oc2ccc(C=O)cc2OCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.5950429,2173 -178372,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)cc1,0,0.25714374,10620 -178375,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2C1=O,0,0.5904134,2238 -178391,CC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O,0,0.26900876,10082 -178403,CCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.4041217,5414 -178427,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.21365257,13082 -178430,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.41922632,5063 -178450,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CC(C)(C)CC2=O,0,0.36993653,6356 -178456,O=C(O)c1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.23729494,11702 -178464,Cc1ccc(S(=O)(=O)C2(C(=O)NCCc3ccccc3)CC2)cc1,0,0.20186678,13830 -178469,CCOc1ccc(NC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1,0,0.40063858,5511 -178476,CCCc1n[nH]c(=O)c2c1nnn2Cc1ccccc1,0,0.22653796,12296 -178490,CCN(c1cccc(C)c1)C1C(=O)c2ccccc2N1C(C)=O,0,0.370298,6344 -178500,O=C(NCCc1ccccc1)C1CCC(=O)N1CCc1ccccc1,0,0.16176519,16661 -178503,COc1cc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.33029258,7598 -178509,CCCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccccc1,0,0.68654376,1229 -178577,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)cc(OC)c1,0,0.27240595,9931 -178582,COc1ccc(C=O)cc1OC(=O)N1CCOCC1,0,0.11368565,20256 -178613,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(C)=O)CC2,0,0.30661154,8461 -178617,Cc1nc(C)n(C)c(=O)c1-c1ccccc1,0,0.29037213,9089 -178624,CCOc1ccc(-n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1,0,0.3405368,7254 -178625,CC(C)(C)c1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1,0,0.34237546,7193 -178627,O=C(Nc1ccccc1C(=O)O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.14318976,18050 -178638,COCCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.2818679,9448 -178646,CC(C)CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.18143742,15256 -178682,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,0,0.14798772,17694 -178686,CCOCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.26824528,10116 -178689,CCOCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.12087225,19693 -178709,COC(=O)c1ccc(OC)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1,0,0.21120329,13249 -178724,Fc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.4557336,4316 -178737,CC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.3224424,7889 -178738,c1ccc2c(c1)CN1CCCC1=N2,0,0.22058724,12652 -178740,Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1F,0,0.40024444,5522 -178758,O=C1c2cccnc2C(=O)N1c1cccc([N+](=O)[O-])c1,0,0.4140491,5188 -178759,CCN(CC)C(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.24542618,11245 -178768,CCOc1ccccc1CNC(=O)CCc1cn(C)c2ccccc12,0,0.33860052,7318 -178770,O/N=C/c1ccc2cccc(OCc3ccccc3)c2n1,0,0.740604,794 -178776,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC)cc21,0,0.5132861,3335 -178790,Cc1ccc(CCNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.14464276,17945 -178802,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.19282828,14417 -178812,O=c1c2cn(Cc3ccc(F)cc3)c3ccccc3c-2nn1Cc1ccc(F)cc1,0,0.7563905,694 -178832,COc1ccc(N2CCN(CCNC(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1,0,0.18700841,14845 -178841,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,0.37353697,6253 -178845,Cc1ccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)cc1,0,0.26426193,10279 -178862,Cc1ccc(C(C)C)cc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.29434836,8928 -178867,CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.22010314,12680 -178877,C[NH+](C)CCOC(=O)c1ccc(COc2ccccc2Br)o1,0,0.18509728,14991 -178888,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.22993812,12110 -178907,Cc1cc(Cl)nc(Cl)c1C(=O)NCc1ccc(Cl)cc1,0,0.49649695,3604 -178917,CCOc1ccccc1Nc1nc2ccc(C)cc2n2cnnc12,0,0.7267786,890 -178929,Cc1ccc(C(=O)n2cnc3ccccc32)cc1C,0,0.2730447,9904 -178930,CCOC(=O)c1cnc2ccc(C)cc2c1NCCN1CCOCC1,0,0.35129,6922 -178931,COc1cccc(C(=O)O/N=C(\N)c2ccc(C)cc2)c1,0,0.23291942,11943 -178934,COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)cc1,0,0.45080897,4414 -178947,Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.17432554,15739 -178956,COC(=O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.35607922,6777 -178964,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(Cl)c(Cl)c1,0,0.3111555,8282 -178969,CCCNC(=O)c1ccc(COc2ccc(CCC)cc2OC)o1,0,0.33418038,7464 -178975,Cc1ccc(CCNC(=O)c2ccc3nc4ccccc4c(=O)n3c2)cc1,0,0.8544706,193 -178984,CCOc1ccccc1NC(=O)CCn1ccnc1,0,0.15796037,16935 -178985,Cc1ccc(Cn2nc3c4cc(F)ccc4n(Cc4ccc(F)cc4)cc-3c2=O)cc1,0,0.7354567,830 -178998,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25292894,10814 -179017,CC(C)(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.30992153,8333 -179022,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2247143,12401 -179038,COc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O,0,0.5460714,2826 -179041,O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccccc1,0,0.6813651,1268 -179063,COP(=O)(CN(Cc1c(F)cc(F)cc1F)C(=S)Nc1ccccc1Cl)OC,0,0.223403,12480 -179080,CC(C)(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.35868263,6706 -179085,Nc1n[nH]c(N)c1N=Nc1ccccc1F,0,0.2939918,8941 -179087,COc1ccccc1N=Nc1c(C)[nH][nH]c1=O,0,0.2884915,9175 -179093,COc1cc(NC(=O)c2cc(C)no2)c(OC)cc1Cl,0,0.33454013,7450 -179096,Cc1noc(C(=O)N(C)c2ccccc2)c1Cl,0,0.24660902,11178 -179105,O=C1CSC(c2cccc(F)c2)N1c1ccccc1,0,0.32727706,7702 -179131,O=C(NCc1ccccc1Cl)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.16293855,16566 -179151,CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)cc1,0,0.39580765,5622 -179169,Cc1cccc(NCc2ccc(Br)cc2)n1,0,0.38602382,5885 -179174,Cc1ccnc(NCc2ccc(Br)cc2)c1,0,0.36546928,6482 -179178,CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.15207615,17367 -179203,CCCCN(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.11661583,20017 -179208,Oc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.33845934,7322 -179212,CC1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.3002355,8712 -179226,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCOC,0,0.06917182,22830 -179258,O=C(CSCc1ccccc1)Nc1ccccc1,0,0.2843445,9338 -179262,CN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23,0,0.56193656,2596 -179264,O=C(NCCOc1ccccc1)c1ccccc1Cl,0,0.20686181,13535 -179274,CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1,0,0.7378645,816 -179275,COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1,0,0.50676346,3448 -179278,COc1ccc(NC(=O)CCn2ccnc2)c(OC)c1,0,0.11565616,20095 -179284,Cc1ccccc1-c1nnc(CN2CCC(C)CC2)o1,0,0.2558498,10680 -179287,COc1cc(C(=O)NCCOc2ccccc2C)cc(OC)c1OC,0,0.36569542,6474 -179292,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC,0,0.40406904,5416 -179297,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1F,0,0.5489044,2785 -179300,CSc1cccc(N2C(=O)C3CCCN3C2=S)c1,0,0.2816916,9457 -179314,COc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1,0,0.47546533,3966 -179353,Cc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)c(C)c1,0,0.20883285,13399 -179354,COc1cc(Cl)c(C)cc1N1C(=O)CN(Cc2ccccc2)C1=S,0,0.45424476,4346 -179355,COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C1=S,0,0.55871105,2633 -179363,O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.08479447,22121 -179367,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.27038264,10034 -179370,OC(COc1ccc(F)cc1)CN1CCN(c2ccccc2F)CC1,0,0.42369345,4964 -179372,Cc1ccc2cccc(OCc3ccc(Br)cc3)c2n1,0,0.7755764,563 -179384,CCN(CC)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.6592116,1451 -179391,COc1cc(C(CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.3434501,7163 -179412,CCC(C)NC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.13103186,18908 -179423,CN(C)c1cccc(NC(=O)c2cccc3ccccc23)c1,0,0.53046596,3055 -179427,COc1ccc2oc(=O)c(C(=O)OCc3ccccc3)cc2c1,0,0.3952276,5636 -179485,CN1C2CCC1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2,0,0.3257843,7766 -179494,CCn1cc(CCC(=O)NCCc2ccccc2)c2ccccc21,0,0.2744178,9832 -179497,COc1ccc(CCNC(=O)CCc2cn(C)c3ccccc23)c(OC)c1OC,0,0.37385675,6246 -179500,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1F,0,0.5978187,2144 -179501,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2CC,1,0.2649721,10249 -179504,CCOc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1,0,0.17658609,15570 -179506,CCn1cc(CCC(=O)NC(C)c2ccccc2)c2ccccc21,0,0.30883497,8379 -179519,C=CCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)c(OC)c1,0,0.301985,8636 -179520,O=c1cc(CSc2ccccc2)[nH]c2ccccc12,0,0.6449741,1598 -179526,O=C(Nc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1,0,0.33621314,7396 -179546,COc1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1,0,0.3051334,8526 -179557,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3)c2)c1,0,0.6007582,2103 -179558,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,0,0.35883707,6702 -179568,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.30191836,8638 -179573,CCc1ccc(NC(=S)N(CCOC)C2CCN(C(C)=O)CC2)cc1,0,0.087955914,21954 -179574,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Br)cc1,0,0.2706615,10017 -179576,CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.19350123,14373 -179594,C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,0,0.6406657,1639 -179600,Cc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1,0,0.15544489,17121 -179612,CCCCN(C)CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.09915646,21262 -179624,C/C(=N/NC(=O)c1ccncc1)c1ccc2c(c1)OCO2,0,0.1908921,14562 -179664,COc1ccc(C)cc1NC(=O)n1ncc2cc(Cl)ccc21,0,0.42716187,4892 -179665,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.29672134,8850 -179667,COc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.15063721,17481 -179686,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1,0,0.2031354,13746 -179687,CC(C)CC(=O)Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12,0,0.24401028,11324 -179688,O=C1CSC(c2ccccc2)N1c1ccc(F)cc1F,0,0.45309293,4370 -179697,CCOCCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.11144165,20420 -179706,Cc1cc(=O)oc2c1ccc1ccccc12,0,0.55408347,2701 -179708,CC(C(=O)c1ccc(Cl)cc1Cl)n1cncn1,0,0.21197832,13203 -179711,CC(=O)N(Nc1ccccc1)c1ccccc1,0,0.3099158,8335 -179732,O=C(NCC1CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.16772462,16208 -179733,Cc1cc[n+](CCc2ccccc2)cc1C,0,0.28781575,9199 -179757,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br,0,0.114962555,20151 -179777,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1Br,0,0.6154385,1915 -179780,COc1ccc(C2SCC(=O)N2c2ccc(OC)cc2)cc1,0,0.49252152,3665 -179790,COc1ccc(N2C(=O)CSC2c2ccccc2F)c(OC)c1,0,0.5052172,3470 -179812,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)c1,0,0.37859964,6111 -179820,CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1,0,0.6919692,1176 -179825,N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1,0,0.57330173,2460 -179833,CC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.6615737,1423 -179844,Cc1cccc2c1cnn2C(=O)Nc1ccccc1Br,0,0.36556703,6479 -179863,COc1ccc(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)cc1,0,0.5748627,2437 -179869,COc1ccc2oc(=N)c(C(=O)Nc3ccc(F)cc3)cc2c1,0,0.7208637,946 -179902,COc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.18805622,14766 -179909,COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.61082506,1966 -179912,C/C(=N/NC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,0,0.2553687,10701 -179921,O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1ccc(O)cc1,0,0.9154662,49 -179941,Cc1cccc(C)c1N=C1C(=O)Nc2ccccc21,0,0.65044606,1534 -179956,CCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.12489483,19371 -179960,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.24343374,11353 -179986,CN(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1,0,0.6651908,1399 -179988,CCC(C)NC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1,1,0.6239631,1834 -180003,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cc(C)cc(C)c1,0,0.36809647,6416 -180015,CCC(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.13608815,18539 -180026,COc1ccc(C(=O)Cc2cc3ccccc3oc2=O)cc1,0,0.3795387,6079 -180041,O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1,0,0.41806915,5089 -180060,CCOC(=O)c1nc(Nc2cc(Cl)ccc2OC)c2ccccc2n1,0,0.69139683,1182 -180062,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.24408154,11320 -180073,Cc1c(OC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.34203345,7203 -180091,Cc1cc2ncc(-c3ccccc3)nc2cc1C,0,0.61757654,1892 -180094,C=CCn1c(/N=C/c2ccc(OC)cc2)nc2ccccc21,0,0.7263884,894 -180099,COC(CN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1)OC,0,0.087179795,21992 -180105,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.09381256,21595 -180113,CC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3,1,0.38185456,6018 -180128,Brc1ccc(/C=N/Nc2nc3ccccc3o2)cc1,0,0.70699865,1059 -180130,CC1C(=O)C(C)C(c2ccc(Br)cc2)NC1c1ccc(Br)cc1,1,0.47741422,3924 -180157,COc1cc(CCC(C)NCc2ccccc2)ccc1O,0,0.37644193,6172 -180158,CC(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.47466668,3981 -180166,O=C(Nc1ccccc1F)c1ccc2ncsc2c1,0,0.39739433,5581 -180190,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.39091948,5755 -180195,COCc1cc(=O)[nH]c(Cc2c(Cl)cccc2Cl)n1,0,0.5477573,2801 -180205,O=C1NCCCCC1NS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.11384317,20242 -180214,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)Cc1cccc(OC)c1OC)n2CCC,0,0.25685734,10634 -180242,O=C(CNC(=O)c1ccccc1F)NCCc1ccc(Cl)cc1,0,0.1357202,18568 -180261,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F,0,0.22028226,12670 -180264,FC(F)(F)Oc1ccc(NC2=NCCCS2)cc1,0,0.23073335,12070 -180266,Cc1ccc(SCC(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.1216472,19634 -180267,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.4020816,5470 -180298,Cc1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.578181,2387 -180299,CSc1ncccc1C(=O)NNc1cc(Cl)ccc1Cl,0,0.54107285,2895 -180306,Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)n1,0,0.39027238,5771 -180326,O=C(Nc1ccsc1C(=O)O)c1ccc(Cl)cc1,0,0.1798533,15364 -180340,CC(C)(C)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.4015331,5482 -180349,O=S(=O)(NCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCO)ccc1-2,0,0.31501466,8129 -180356,O=C(NC1CN2CCC1CC2)c1cccc(Cl)c1,0,0.18087983,15283 -180361,CN(CC(=O)NCc1ccccc1)Cc1cccc(F)c1,0,0.19431208,14312 -180364,Clc1ccc(NCc2cccnc2)c(Cl)c1,0,0.2972818,8832 -180382,COc1cc2c(cc1OC)C(c1ccccc1)NCC2,0,0.44061744,4634 -180396,Cc1cc(C)c(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1C,0,0.28305885,9400 -180406,COc1cccc(OC)c1C(=O)Nc1ccccc1NC(=O)c1c(OC)cccc1OC,0,0.63745457,1676 -180414,O=C1c2ccccc2NC(c2ccccc2O)N1c1ccc(F)cc1,0,0.6792499,1286 -180433,COc1ccc(C(CNC(=O)CSc2ccccc2C)N(C)C)cc1,0,0.29279804,8992 -180441,COc1ccc(CCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.050595332,23295 -180442,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(N)c1=O,0,0.49192327,3680 -180463,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.27672178,9721 -180469,O=C(NCC1CC1)Nc1ccc(Cl)cc1,0,0.22553577,12358 -180481,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.21657643,12880 -180486,O=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccncc1,0,0.1078475,20688 -180509,O=C(O)CC1(CC(=O)NCc2ccc(Cl)cc2)CCCCC1,1,0.11101957,20460 -180513,COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.12664485,19236 -180516,Cn1ncc(Br)c1NC(=O)Nc1ccccc1,0,0.24190591,11446 -180526,CC1(C)CC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1,0,0.16885233,16127 -180532,COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC,0,0.27857158,9624 -180536,CC(NC(=O)c1ccc2ccccc2n1)c1ccc(S(N)(=O)=O)cc1,0,0.34487915,7121 -180541,COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1,0,0.09519326,21508 -180552,COCCn1cnc2c1c(=O)n(CC#N)c(=O)n2Cc1ccccc1,0,0.23134595,12045 -180558,CN(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1,0,0.5025533,3510 -180562,Cc1cc(C(=O)NCc2ccccc2Cl)c2ccccc2n1,0,0.44803149,4471 -180564,Cc1nc(N)nc(N/N=C/c2c(F)cccc2Cl)n1,0,0.5222451,3190 -180582,Cc1c(Cl)cccc1NC(=O)CCC(=O)c1cccs1,0,0.20744738,13497 -180585,CCN(CC)c1ccc(N=CN2CCOCC2)cc1,0,0.353938,6848 -180595,COc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1,0,0.31978387,7971 -180609,O=S(=O)(NC1Cc2ccccc2C1)c1ccccc1,0,0.24642548,11193 -180619,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(C(F)(F)F)c1,0,0.38574335,5890 -180630,CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O,0,0.38356212,5968 -180642,O=c1[nH]nc(-c2ccc(F)cc2)cc1-c1ccccc1,0,0.6405955,1641 -180659,O=C1Nc2ccccc2SC1c1ccccc1,0,0.44878978,4452 -180672,CCOc1ccc(C(=O)NCC(=O)NCC2CCCCC2)cc1OCC,0,0.1250388,19361 -180673,O=C(O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)CC1,0,0.2003247,13913 -180676,COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(O)c(OC)c3)ccc2c1,1,0.9602531,5 -180705,Cc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1,0,0.24148764,11470 -180721,COC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.3319702,7537 -180723,C=CCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CCC3,0,0.5220163,3194 -180724,O=C(NC1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1,0,0.11141104,20422 -180725,Fc1ccccc1NC(=S)N1CCOCC1,0,0.08865795,21915 -180741,O=C1CSC(=S)N1c1cccc(Br)c1,0,0.44875512,4454 -180750,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Cl)nc2c1,0,0.53666854,2973 -180755,COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1OC,0,0.39029023,5770 -180756,NC(=O)C1CCN(CC(O)CSc2ccc(F)cc2)CC1,0,0.14998467,17533 -180757,NN/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1,0,0.3943052,5663 -180768,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)cc2o1,0,0.5172294,3276 -180780,CC(=O)Nc1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1,0,0.1926223,14429 -180782,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Br,0,0.24574998,11229 -180790,O=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.074397385,22619 -180800,NC(=O)NC(CC(=O)Nc1cccnc1)c1cccc(Br)c1,0,0.09599885,21456 -180806,O=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.058266893,23144 -180820,O=C(NCCCSc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.3076494,8422 -180830,CC(C)c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.1668162,16276 -180842,O=C(O)CCSC1CC(=O)N(c2ccccc2)C1=O,0,0.15494864,17150 -180847,Cc1cc(NC(=O)Cc2cc(F)cc(F)c2)no1,0,0.1863672,14900 -180850,COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CC(C)(C)CC1=O,0,0.12471332,19385 -180883,C#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1,0,0.3640647,6536 -180888,Cc1ccc(CNC(=O)c2ccc(OCC(C)C)cc2)n1C,0,0.18820605,14755 -180890,NS(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1Cl,0,0.10022114,21199 -180906,O=C(O)CSCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.21423446,13036 -180911,CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2C)cc1,0,0.13862136,18359 -180973,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1,0,0.40779772,5326 -180977,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3C(=O)O)ccc12,0,0.27544114,9784 -180986,COC(=O)c1ccc(CO/N=C/c2ccccc2OC)cc1,0,0.4729758,4003 -180988,CC(C)N(Cc1ccccc1)C(=O)c1cccs1,0,0.31625515,8083 -180996,O=C(Nc1ccc2ccccc2n1)c1ccccc1Cl,0,0.54277956,2874 -181000,CS(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.21066485,13282 -181005,CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.2747577,9815 -181063,CC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.29209042,9020 -181074,N#Cc1cccnc1N1CCN(C(=O)c2ccccc2)CC1,0,0.20822062,13439 -181094,CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.24915612,11039 -181098,COc1ccccc1NC(=O)NCc1ccc(C)n1C,0,0.12317492,19512 -181100,COc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC,0,0.45490408,4337 -181112,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1,0,0.2864671,9251 -181118,COC(=O)c1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.32992718,7609 -181127,Cc1cc(NC(=O)c2ccccc2)n(C)n1,0,0.17994955,15353 -181152,COc1cc(CCC(=O)N2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC,0,0.52868795,3084 -181153,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1,0,0.25262803,10834 -181156,CCCCNC(=S)NNC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.13858254,18363 -181166,Cc1ccc(CNC(=O)Nc2ccc(F)cc2)n1C,0,0.16150501,16677 -181175,O=C1Nc2ccccc2C1C(C[N+](=O)[O-])c1ccccc1,0,0.55767137,2647 -181187,CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)no1,0,0.42194057,5012 -181198,Cc1cccc(NC(=O)Nc2ccccc2)n1,0,0.28409502,9352 -181225,C=CCOc1ccc(CN(C)C(=O)C2CCCO2)cc1,0,0.20270987,13775 -181231,COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.23643252,11745 -181233,O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Br,0,0.23684768,11721 -181240,COCc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.15916981,16839 -181246,COc1cccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.19181365,14489 -181254,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1F,0,0.23951258,11584 -181257,CCn1nnc2cc(C(=O)NCC(c3ccccc3OC)N(C)C)ccc21,0,0.18198352,15201 -181260,CCOC(=O)N1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.19198774,14474 -181265,Cc1ccc(CNc2nc(C)cs2)cc1,0,0.32192004,7910 -181288,CSc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.12617983,19276 -181308,O=S1(=O)c2cccc3cccc(c23)N1CCBr,0,0.37419674,6236 -181310,CC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.19156688,14506 -181330,Cc1c(C(=O)NC2=NCCS2)cccc1[N+](=O)[O-],0,0.24365242,11344 -181331,O=C(Nc1nccs1)c1ncc(Cl)c(Cl)c1Cl,0,0.5224552,3186 -181354,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccccc2)C1=O,0,0.108890295,20608 -181364,O=[N+]([O-])c1ccc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1,0,0.4719949,4022 -181383,NS(=O)(=O)c1ccc(CCNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.25247917,10847 -181400,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10344165,20997 -181401,CCOc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1,0,0.18188253,15215 -181428,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C)n2C)cc1,0,0.13594648,18553 -181429,CC(=O)c1cccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.19366784,14355 -181438,Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(O)c1,0,0.54925096,2783 -181447,CC(=O)NC(CC(=O)NCCCn1ccc2ccccc21)c1ccccc1,0,0.146961,17789 -181449,C=CCN(C(=O)Cc1ccc(OC)cc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.44582385,4533 -181453,COc1ccc(OCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.113098085,20293 -181462,N#Cc1cc([N+](=O)[O-])ccc1NCC1CCCO1,0,0.27932236,9585 -181473,COc1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cn1,0,0.22514449,12379 -181494,Cc1cc(C)c2[nH]c(O)c(N=Nc3ccc(C(=O)O)cc3)c2c1,0,0.30916497,8366 -181500,CC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1,0,0.1527962,17311 -181521,COC(=O)c1cc(CNC(=O)C(C)NS(=O)(=O)c2ccc(C)c(C)c2)ccc1OC,0,0.12456214,19396 -181536,COc1cccc(CNC(=O)c2cccs2)c1,0,0.18676749,14866 -181570,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1,0,0.4146639,5172 -181583,CCCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.24530298,11252 -181589,Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1,0,0.30571118,8502 -181590,O=C(Nc1cccc2ccccc12)c1ccccc1Cl,0,0.44678965,4500 -181601,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.24640393,11196 -181606,CSc1ccc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCCO3)cc1,0,0.44805092,4470 -181608,CCn1cc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c(=O)c2ccc(C)nc21,0,0.2705989,10022 -181610,COc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1NC(C)=O,0,0.115619615,20101 -181614,O=C(CN1CCN(Cc2ccccc2)CC1)NCc1ccccc1Cl,0,0.25821677,10571 -181624,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.2618814,10402 -181637,COc1ccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2)cn1,1,0.41037548,5265 -181646,Cc1cc(C(=O)Nc2ccccc2C)on1,0,0.16782703,16199 -181675,Cc1ccc(OCc2ccccc2C)c([N+](=O)[O-])n1,0,0.39789966,5573 -181678,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCOCC2)c1,0,0.086634785,22023 -181683,NC(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2F)c2ccccc2O1,0,0.292995,8980 -181697,N#Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09097143,21770 -181703,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1C,0,0.24804083,11095 -181705,CN(Cc1ccccc1)C(=O)COc1cccnc1[N+](=O)[O-],0,0.17304367,15840 -181709,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(F)ccc2C)C(C)C)c1,0,0.16126256,16704 -181716,CN(C)C(CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.35929757,6688 -181719,Cc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1,0,0.5238095,3155 -181732,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc([N+](=O)[O-])c1,0,0.16502428,16407 -181733,COc1cccc(C2N=C(c3ccccc3C)NO2)c1OC,0,0.48130286,3864 -181736,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCC1,0,0.105472624,20860 -181741,COc1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1OC,0,0.29315042,8974 -181746,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16447775,16453 -181755,N#C/C(=C\c1cccc(Br)c1)C(=O)N1CCCCC1,1,0.60354793,2069 -181759,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1,0,0.25436026,10745 -181763,C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1,0,0.07282528,22689 -181778,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21,0,0.4810782,3868 -181781,COc1ccc(C(C)=O)cc1CC(=O)NC1CCCCCC1,0,0.10621881,20795 -181785,COc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,0,0.51032066,3381 -181809,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1,0,0.4327067,4787 -181820,O=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.70249116,1095 -181834,CN(C)c1ccc(N=Nc2cccc(F)c2)cc1,0,0.4955588,3621 -181835,CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1,0,0.11271688,20320 -181839,N#CCCN=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.2280146,12210 -181841,O=c1cnn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,0,0.6888407,1207 -181864,CCc1ccc(CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.40813136,5312 -181867,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1,0,0.12640975,19259 -181892,NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.19111648,14547 -181898,CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.3334966,7485 -181902,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.09297395,21645 -181904,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)(F)F)cc1,0,0.1024256,21061 -181908,C[n+]1cccc(C(=O)Nc2ccccc2)c1,0,0.20965488,13348 -181961,Cc1ccc2c(COC(=O)c3ccccc3Cl)cc(=O)oc2c1,0,0.3959804,5615 -181974,COc1ccccc1NC(=O)OC(C)c1ccc(Cl)cc1,0,0.45294997,4375 -181984,COCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.2194501,12729 -181990,CN(Cc1cccnc1)C(=O)CCCc1c[nH]c2ccccc12,0,0.18529406,14974 -182000,NC(N)=N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,1,0.6456447,1586 -182004,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC1CCCCC1,0,0.118556485,19876 -182007,CCCn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.6067707,2016 -182014,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.18409418,15059 -182024,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCC(F)(F)F,0,0.087601565,21973 -182033,COc1ccc(NC(=O)c2cc(C)no2)cc1Cl,0,0.30148992,8654 -182034,COc1cccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.28339776,9390 -182049,O=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1,0,0.28702056,9233 -182051,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccccc2F)cc1,0,0.13571115,18570 -182068,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1,0,0.10652551,20772 -182095,O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1,0,0.14303942,18059 -182097,CC(=O)c1ccc[n+](CC(=O)NC(C)c2ccccc2)c1,0,0.09768891,21353 -182102,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCC(F)(F)F,0,0.091852054,21716 -182111,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(C#N)c1,0,0.07370454,22655 -182123,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2F)c1C,0,0.5032107,3501 -182164,COc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC,0,0.12740196,19186 -182165,Cc1cccc(C)c1NC(=S)N1CCCCCC1,0,0.16448565,16452 -182171,CCOc1cc(C(=O)N2CCNC(=O)C2)cc(Br)c1OC,0,0.2898927,9113 -182215,CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,1,0.16211179,16633 -182216,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.112889774,20305 -182218,COc1ccc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)c1OC,0,0.091860674,21715 -182220,Cc1cc(NC(=O)CC2CCCC2)ccc1Br,0,0.25494704,10724 -182222,COc1ccccc1CC(=O)NCCc1c[nH]c2ccccc12,0,0.23132817,12046 -182225,Cc1ccc(C)c(S(=O)(=O)NCCN2CCOCC2)c1,0,0.13536923,18598 -182228,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)Nc1nncs1,0,0.12757921,19176 -182229,Cn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1,0,0.15213023,17362 -182233,COC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1,0,0.8606791,165 -182235,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.15653612,17033 -182240,Cc1ccc(N/N=C/c2ccncc2)cc1,0,0.29341018,8966 -182267,O=C(CC1CCCC1)Nc1cccc(Br)c1,0,0.2272138,12254 -182281,Cc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.09499601,21521 -182287,COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)ccc1OCC(=O)O,1,0.8544801,192 -182292,FC(F)Oc1ccc(NC(=S)NC2CCCCCCC2)cc1,0,0.22935821,12146 -182306,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1Cl,0,0.17906158,15415 -182314,CC(=O)NCCC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1,0,0.19356452,14366 -182317,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c(OCC)c(OC)c1)n2C,0,0.42970216,4842 -182341,CC(=O)Nc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.15221857,17353 -182353,COc1ccc(C(OCC(O)CNCCc2ccccc2)c2ccc(OC)cc2)cc1,0,0.76569873,618 -182358,COc1ccccc1COCC(O)CN1CCCCC1CO,0,0.19963342,13959 -182359,COc1ccc(CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1OC,0,0.20718063,13515 -182378,NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1,0,0.14664172,17806 -182389,Cc1cccnc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.26305616,10339 -182393,COc1ccccc1N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.6100031,1973 -182410,COC(=O)c1ccc(COC(=O)c2cccn2C)o1,0,0.17254701,15871 -182414,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.088534944,21923 -182428,CC(OC(=O)c1ccccc1CCc1ccccc1)C(N)=O,0,0.11824648,19900 -182448,Cc1ccccc1CNC(=O)c1ccc2ccccc2n1,0,0.40531445,5381 -182457,COc1ccc(CCN(C)C(=S)Nc2cccc(C)c2)cc1OC,0,0.29936346,8750 -182467,COc1ccccc1CNC(=O)c1cc(C(C)C)nc2ccccc12,0,0.5772078,2405 -182491,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.23285948,11946 -182496,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(N2CCOCC2)cc1,0,0.26586664,10215 -182513,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.08465997,22131 -182552,CC(CC(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.24984191,10989 -182563,O=C(C[n+]1ccccc1)N/N=C/c1c(F)cccc1Cl,0,0.26712433,10161 -182593,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F,0,0.4670995,4126 -182599,CC(C)(CN1CCCC1)NS(=O)(=O)c1ccccc1,0,0.16367714,16514 -182604,Cc1ccc(-n2c(C)cc(=O)cc2C)cc1[N+](=O)[O-],0,0.33035582,7595 -182606,CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O,0,0.7215051,936 -182609,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1,0,0.26447225,10269 -182613,COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc(OC)c1OC,0,0.18939702,14658 -182616,CC(=O)Nc1cccc(NC(=O)c2ccccc2OCc2ccccc2)c1,0,0.41568854,5141 -182623,CC(=O)Nc1cccc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)c1,0,0.6249201,1818 -182629,COC(=O)c1ccc(CSc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1,0,0.39414912,5665 -182642,COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,0,0.2608827,10454 -182661,COc1cccc(CN(C)C(=O)c2ccc(Oc3ccccc3)cc2)c1OC,0,0.4612852,4214 -182667,c1cc[n+](CCC[n+]2ccccc2)cc1,0,0.30937278,8359 -182674,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.17621748,15590 -182678,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCC1,0,0.16103242,16717 -182679,O=c1c2ccccc2cnn1CCOc1cccc(Br)c1,0,0.35298526,6862 -182686,COc1cccc(CN(C)C(=O)c2cccc(OCc3ccccc3)c2)c1,0,0.57568705,2430 -182696,O=P(C(Cl)Cl)(N1CCOCC1)N1CCOCC1,0,0.259485,10518 -182699,COc1cccc(OC)c1OC(=O)/C=C/c1ccc(C)o1,0,0.38985503,5785 -182702,COc1ccc([N+](=O)[O-])cc1NCC(=O)c1ccc(C)cc1,0,0.3026692,8607 -182711,CC(=O)NCCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.27359673,9874 -182719,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCC2)cc1,0,0.045666747,23345 -182727,Oc1ccc(N=Nc2ccccc2)cc1,0,0.41783977,5097 -182740,CC(C)(C)c1cc(CCC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1O,0,0.3130329,8204 -182752,CC(NC(=O)CSc1ncn[nH]1)c1ccc(Cl)cc1Cl,0,0.22716625,12260 -182760,CN(C)C(CNC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.24903102,11044 -182762,Nc1cccc2c1C(=O)N(CCOc1ccccc1F)C2=O,1,0.5278252,3099 -182801,CC(OCC(O)CN1CCCCC1CCO)c1ccc(Cl)cc1,0,0.25194237,10874 -182821,COc1ccc2c(C)cc3nnnn3c2c1,0,0.3558921,6783 -182828,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NC(N)=O,0,0.07888087,22407 -182847,CC1CC1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.3493663,6970 -182883,Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br,0,0.36427087,6526 -182894,COC(=O)c1ccc(Nc2ncnc3sccc23)cc1,0,0.40098226,5500 -182895,COc1ccc(NC(=O)c2oc3ccccc3c2CSC)cn1,0,0.48378146,3823 -182902,O=C(CNC(=O)Cc1cccc2ccccc12)NCc1ccc(F)cc1,0,0.1923551,14445 -182903,O=C(O)c1cc(-n2[nH]c(=O)c3ccccc3c2=O)ccc1Cl,0,0.2768452,9712 -182905,Cc1cc(C)cc(NC(=O)CCn2ccnc2)c1,0,0.15232101,17348 -182915,COc1cccc(NC(=O)C(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1,0,0.30216607,8624 -182924,CN(C)C1(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCCCC1,0,0.14960381,17564 -182969,CN1C(c2ccccc2)CCOS1(=O)=O,0,0.18797597,14769 -182974,CC(C)CC(NS(=O)(=O)c1ccccc1S(=O)(=O)NC(CC(C)C)C(=O)O)C(=O)O,0,0.16639814,16300 -182994,CCn1cc(C(=O)NCc2ccccc2F)c(=O)c2ccc(C)nc21,0,0.26095927,10449 -182997,COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1,0,0.288685,9167 -183005,CC(C)CCOP(N)(=O)Oc1ccccc1Cl,0,0.29679516,8844 -183023,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,0,0.34248674,7188 -183031,CN(C)c1ccc(C2C3C=CC(C3)C2(C#N)C(=O)O)c(Br)c1,0,0.40293434,5447 -183044,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.07952273,22366 -183048,CCOc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.290143,9103 -183057,CC(COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1,0,0.21436244,13025 -183059,NC(=O)NS(=O)(=O)Oc1ccccc1,0,0.16240731,16612 -183060,COC(=O)C(Cc1ccccc1)OS(N)(=O)=O,0,0.16120256,16706 -183062,C=CCC1NS(=O)(=O)OC(CCCC)C1O,0,0.23262417,11962 -183083,CC(C)Cc1cc(C(F)(F)F)ccc1S(N)(=O)=O,0,0.24094626,11499 -183084,CC(C)Cc1ccccc1S(N)(=O)=O,0,0.22375794,12461 -183088,CCN(CC)S(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.2446776,11288 -183092,CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.14227371,18121 -183103,O=S(=O)(NC1CCCC1)OCC(Cl)(Cl)Cl,0,0.1945798,14295 -183115,COC(=O)C(c1ccccc1)N(Cc1cccc(CN(C(C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.27894345,9609 -183155,Cc1ccc2c(CNCc3ccccc3)cc(=O)oc2c1,1,0.54876447,2787 -183175,Oc1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2,0,0.4204704,5037 -183220,Cc1ccc(C)c(S(=O)(=O)NCCCc2ccccc2)c1,0,0.28626743,9260 -183232,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1,0,0.25301826,10810 -183246,Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1[N+](=O)[O-],0,0.11751167,19960 -183247,CCCCOc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1OC,0,0.15397298,17213 -183332,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.2516844,10893 -183334,CN(C)C(CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.30719444,8437 -183356,COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC,0,0.1381977,18392 -183362,COC(=O)c1ccc(CC(C(=O)c2ccccc2)N(C)C)cc1,0,0.22309278,12500 -183363,Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.45485604,4338 -183370,N#C/C=C/N1CCC(Cc2ccccc2)CC1,0,0.43098825,4808 -183376,Oc1ccc(/C=N/N2CCCCC2)c(O)c1O,0,0.38506675,5911 -183385,Cc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1,0,0.14419354,17981 -183400,Cc1ccc(C23CCC(=O)N2C(C(=O)O)CS3)c(C)c1,0,0.15108813,17448 -183432,COc1cccc(OC)c1C(=O)OCC(=O)NCCCc1ccccc1,0,0.11724735,19980 -183443,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1,0,0.33082846,7575 -183465,Cc1ccc(-n2c(C)nnc2SC(C)C(=O)N2CCCC2)cc1,0,0.08981339,21843 -183466,O=C1c2cccc3cccc(c23)N1Cc1cccc(F)c1,1,0.76083463,661 -183467,O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1,0,0.13552852,18581 -183469,O=Cc1cc(CCC(=O)O)ccc1O,0,0.2803691,9529 -183529,N#Cc1cccnc1NCCOc1ccc(Cl)cc1,0,0.43347684,4771 -183534,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.11851209,19880 -183536,O=C(CNC(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.12008858,19737 -183541,COc1ccc(C)cc1COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.48872927,3732 -183552,CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21,0,0.42020938,5048 -183569,O=Cc1ccc(O)cc1O,0,0.46608526,4142 -183587,NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2,0,0.12748274,19180 -183596,O=C(CCNC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1,0,0.096467234,21420 -183606,COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1OC,0,0.12346779,19494 -183607,C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)C1CC1c1ccccc1,0,0.1971233,14108 -183612,O=[N+]([O-])c1ccc(NCc2ccncc2)cc1,0,0.2480889,11092 -183615,C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.12712961,19205 -183631,CC(C(=O)Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.13150162,18875 -183666,COc1ccc(C(CNC(=O)C(Cc2ccccc2)NC(N)=O)N(C)C)cc1,0,0.092820056,21663 -183669,COc1cc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)cc(OC)c1O,0,0.710129,1030 -183681,O=C(O)C1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.12986496,18990 -183685,CCCCN(C(=O)c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.13235852,18815 -183716,COCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1,0,0.14714791,17772 -183742,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3OC)n2)c1,0,0.7411042,789 -183745,O=C(/C=C/c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.25511822,10717 -183747,CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1c(O)ccc2ccccc12,0,0.5910915,2225 -183763,CC(C)NC(=O)CC1(C(=O)NCc2ccc(Cl)cc2)CCCC1,0,0.17206654,15899 -183767,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Cl)c(OC)c(OC)c1)n2C,0,0.4399724,4645 -183775,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)/C=C/c1ccccc1,0,0.18961565,14649 -183779,CCOC(=O)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.28708985,9229 -183791,COc1ccc(C2(C)NC(=O)N(CC(=O)NC(C)c3ccc(CC(C)C)cc3)C2=O)cc1,0,0.18141405,15259 -183796,COc1ccc(C(=O)N2CCCC(C(=O)O)C2)c2ccccc12,0,0.123975724,19448 -183814,N#CCN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.1916217,14503 -183819,CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)Cc1ccccc1,0,0.15339069,17250 -183827,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(OC)c1,0,0.122007795,19611 -183839,Cc1cnc(NC(=O)Cc2ccc(C)c(C)c2)s1,0,0.46062112,4229 -183879,CC(=O)N1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.14673296,17803 -183883,COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.09384708,21592 -183892,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2C,0,0.39433745,5662 -183913,COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.37367502,6250 -183926,O=C(CNC(=O)Cc1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.13473515,18637 -183927,CCc1sc(C(=O)Nc2nccs2)cc1C,0,0.3682411,6411 -183938,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.18056421,15304 -183939,COc1cc(SC)ccc1C(=O)NCC1(N(C)C)CCCCC1,0,0.15662925,17026 -183949,Cc1cc(=O)[nH]c(SCC(=O)N2CCCC(C)C2)n1,0,0.045944516,23343 -183953,CS(=O)(=O)Nc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.11445281,20193 -183954,Cc1nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2s1,0,0.15822485,16908 -183959,CCS(=O)(=O)c1ccc2oc(Nc3ccc(OC)c(OC)c3)nc2c1,0,0.4002802,5521 -183974,COc1ccc2nc(C)cc(N3CCN(c4ccccc4)CC3)c2c1,0,0.7379155,815 -183975,COc1ccc(C(C)(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.19058505,14579 -183983,COc1cc(C(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.5048318,3476 -183984,O=C(O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)CC1,0,0.15798168,16932 -183993,COc1ccc(NC(=O)c2ccco2)cn1,0,0.21517342,12972 -183999,COc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.35521203,6805 -184030,Cn1ccnc1SCc1cccc([N+](=O)[O-])c1,0,0.17292301,15849 -184031,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(C(C)(C)C)cc1,1,0.6556731,1485 -184034,COc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(C)c2)cc1,0,0.3773457,6148 -184043,CC1CN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC(C)O1,1,0.5114973,3354 -184055,COc1cc(C(=O)NC2CCCc3ccccc32)cc(OC)c1C,0,0.48074082,3871 -184057,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3)nc2c1,0,0.4565708,4299 -184094,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCC(F)(F)F)C3=O)ccc2c1,0,0.21924476,12741 -184136,COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F,1,0.7267553,891 -184151,COC(=O)c1ccc(COc2ncnc3ccccc23)o1,0,0.3417475,7213 -184173,O=C(NCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.11994028,19746 -184191,Nn1cnc2scc(-c3ccco3)c2c1=O,0,0.3946558,5654 -184195,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C,0,0.34965676,6965 -184206,O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11628256,20047 -184209,FC(F)(F)c1ccccc1N/N=C/c1cccnc1,0,0.32141766,7928 -184217,NC(=O)c1ccccc1OCCOc1ccc(Br)cc1,0,0.38367572,5963 -184233,O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1,0,0.33177122,7539 -184234,COc1ccc(C(=O)NC(C(=O)N2CCN(c3ccccc3O)CC2)C(C)C)cc1,0,0.17723088,15529 -184237,Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccccc1,1,0.748508,748 -184240,O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,1,0.75480705,706 -184246,COCCn1cnc2c1c(=O)n(Cc1cc(C(C)=O)ccc1OC)c(=O)n2Cc1ccccc1,0,0.3127245,8216 -184256,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12879355,19082 -184263,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.057240386,23166 -184267,COc1ccc(COc2ncnc3ccc(Br)cc23)cc1F,0,0.6782481,1297 -184277,C#CC(CC)(CC)NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O,0,0.22381382,12456 -184279,COCCNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.07649121,22511 -184284,CS(=O)(=O)Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.21537212,12959 -184308,CS(=O)(=O)Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1,0,0.25697201,10626 -184312,C/C(=N\Nc1nncc2ccccc12)c1ccc(C(C)(C)C)cc1,0,0.71222574,1018 -184322,Cc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.22868599,12181 -184335,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.17357391,15796 -184338,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(c3ccc(O)cc3)CC2)c1,0,0.24731429,11143 -184342,CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)C(=O)c1cccnc1,1,0.67623323,1315 -184349,CN(CCC#N)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.13437824,18666 -184351,COc1ccccc1CNC(=O)CSc1n[nH]c(N)n1,0,0.08475213,22123 -184355,OC(COc1ccc(F)cc1Cl)CN1CCC(Cc2ccccc2)CC1,0,0.50118876,3535 -184366,COc1ccc(OC)c(NC(=O)CNC(c2ccccc2)c2ccccc2)c1,0,0.511479,3355 -184383,CCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.13587196,18562 -184395,CCCC(C)NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.12809539,19134 -184397,COc1cc2c(cc1OC)CN(c1ccc(C(F)(F)F)cn1)CC2,1,0.48002094,3884 -184411,O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cn1,0,0.43347132,4772 -184417,COc1ccc(-c2cc(=NCC(=O)O)c3ccccc3o2)cc1,0,0.62977976,1761 -184433,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2N)cc1,0,0.3122414,8234 -184441,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.12873462,19087 -184453,CNC(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.12235118,19587 -184467,CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.12015755,19729 -184522,Cc1cccc2c(N=O)c(O)n(CCc3ccccc3)c12,0,0.55489147,2686 -184525,Cc1cc(OC(=O)c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1,0,0.3473072,7038 -184533,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1,1,0.2849157,9314 -184534,Cc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C,0,0.5159899,3294 -184535,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.10235403,21071 -184537,CC(NC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,0,0.21310586,13126 -184550,CCN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OC)C1,0,0.5001326,3552 -184554,Nc1ccccc1Sc1c[nH]c2ccccc12,0,0.56163603,2600 -184563,COc1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.33614734,7401 -184573,N#CCCSc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.26574767,10219 -184646,COc1ccc(C(=O)NC2CCCc3ccccc32)c(OC)c1OC,0,0.46114674,4216 -184672,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)c1,0,0.42046633,5038 -184690,CC(=O)N1CCN=C1SCc1cccc(Cl)c1,0,0.19411537,14326 -184706,Cc1cc(C)c2nc(NC(=O)c3ccco3)sc2c1,0,0.6285599,1774 -184708,COc1ccc(CCC(=O)NC2CCCc3ccccc32)cc1OC,0,0.21486086,12984 -184715,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1,0,0.41778308,5098 -184717,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.4084626,5302 -184721,CCCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1,0,0.18654767,14879 -184725,N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.20314482,13744 -184730,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1,0,0.33263972,7508 -184732,CN(C)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1,1,0.7978541,442 -184739,N#CCn1cnc2c(oc3ccccc32)c1=O,0,0.30428502,8555 -184743,CCCC(=O)N(CCN1CCOCC1)c1nc2c(C)cccc2s1,0,0.35179147,6901 -184760,COc1ccccc1CN1C(=O)CNC1=S,0,0.16471581,16434 -184769,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.09441971,21561 -184780,Cc1ccc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2c1C,0,0.28618708,9263 -184786,Cc1c(C(=O)NC2CCCc3ccccc32)cccc1[N+](=O)[O-],0,0.35448506,6826 -184796,COc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.12937663,19032 -184799,COC(=O)CCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.30460754,8544 -184800,CN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1,0,0.18807195,14765 -184810,CC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.19908026,13993 -184824,CCOC(=O)c1sc(=NC(=O)c2ccccc2Br)n(C)c1C,0,0.35580337,6788 -184837,O=C(NNc1ccccc1)Nc1ccccc1F,0,0.23161781,12022 -184839,C=CCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.147627,17735 -184843,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O,0,0.65921986,1450 -184855,COc1ccc(C2=NN(C(C)=O)CC2c2cccc([N+](=O)[O-])c2)cc1,0,0.35384926,6850 -184856,CCc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.35292292,6863 -184859,COc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.23291893,11944 -184874,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.2212286,12608 -184882,CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.45795146,4281 -184894,CN(C)C(=O)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.76051456,663 -184898,NS(=O)(=O)c1ccc(CCNc2ccc(C(F)(F)F)cn2)cc1,0,0.37385935,6245 -184925,O=C(O)C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1,0,0.53507113,2989 -184940,CCc1cccc2c(C(=O)C(NC(C)CC)c3ccccc3)c[nH]c12,0,0.22637862,12307 -184964,CCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.53559166,2984 -184972,CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(OC)c2OC)c1C,0,0.31895763,7998 -184978,Cc1ccnc(NC(=O)c2ccc(Cl)s2)c1,0,0.37937978,6085 -184979,CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1,0,0.17667845,15564 -184980,O=[N+]([O-])c1ccc(C(O)CN2CCOCC2)cc1,0,0.25500622,10723 -185004,CC(C(=O)Nc1ccc(Cl)cc1)N(C)Cc1cccs1,0,0.23723444,11704 -185028,Cn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O,0,0.43805748,4680 -185032,Cc1ccc(F)c(NC(=O)c2cncn2-c2ccccc2)c1,0,0.39711845,5587 -185084,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.052648354,23262 -185107,CC(C)Cc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.075259626,22576 -185123,CCN1CCCC1CNS(=O)(=O)c1c(C)cc(C)cc1C,0,0.16356888,16522 -185132,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2C)c(=O)[nH]c1=O,0,0.22302929,12504 -185133,CC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.16582337,16345 -185139,COC(=O)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.1909146,14560 -185147,COc1ccc(OC)c(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.15675674,17019 -185153,Cc1nc2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2s1,0,0.42336106,4975 -185187,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.16549638,16373 -185202,COc1ccc(CCNC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1OC,0,0.38181317,6020 -185207,CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.2654372,10230 -185225,CCC(=O)N1CCN=C1SCc1cccc(F)c1,0,0.15153602,17409 -185229,CC1CN(C(=O)COC(=O)c2ccc(O)cc2)CC(C)O1,0,0.09897106,21273 -185241,O=C(O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1,0,0.82764506,295 -185249,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Cl,0,0.251134,10924 -185251,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cnc(Cl)c(Cl)c1,0,0.12841901,19112 -185258,COc1ccccc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.123606436,19481 -185263,CCCC(=O)N(CCN1CCOCC1)c1nc2c(OCC)cccc2s1,0,0.33054912,7589 -185265,O=C(NC1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.31612805,8090 -185268,CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.32196224,7906 -185277,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCc1ccccc1,0,0.13624099,18529 -185298,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1,0,0.13888551,18346 -185306,COc1cc(OC)cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.1516913,17393 -185335,COc1cccc2cc(-c3cc(=O)oc4ccc(OCC(C)=O)cc34)oc12,0,0.6635647,1409 -185346,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cccc(Br)c1,0,0.19681075,14135 -185349,CC(=O)c1c2c3c(c(Br)ccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.6678843,1384 -185363,CC(SC1=NCCN1S(C)(=O)=O)c1ccccc1,0,0.19190668,14483 -185365,Cc1cc(OC(=O)c2ccc(OC(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.36237133,6596 -185383,COc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12,0,0.80412745,412 -185387,COc1ccc(N2CCN(C(CNC(C)=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.21512385,12975 -185396,CC(C)NC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.26261568,10364 -185404,CC(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.17781676,15485 -185405,CCn1c(C)cc(O)c(C(=O)Nc2cccc(Cl)c2)c1=O,0,0.3636203,6549 -185412,CCCCC(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.21886857,12760 -185429,O=C(O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.09695523,21394 -185445,CCCN(CCC)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.27769765,9663 -185446,CC1C(=O)N2CCCc3cc(NS(C)(=O)=O)cc1c32,0,0.28148898,9471 -185451,COc1ccc(Br)cc1CNC(=O)CCC(=O)N1CCSc2ccccc21,0,0.15269439,17319 -185467,CC(=O)c1sc(NCc2ccccc2)nc1C,0,0.39341903,5689 -185486,C=CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.11732404,19975 -185497,CCC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.15158229,17402 -185510,COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)o2)cc1,0,0.2156692,12940 -185517,CNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.23046112,12081 -185519,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.09274935,21668 -185529,COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)NCC2,0,0.57175386,2485 -185533,O=C(Nc1nccs1)c1ccc(Br)s1,0,0.36980948,6359 -185535,CCOC(=O)c1csc(NC(=O)c2cccs2)n1,0,0.30528504,8521 -185552,CCOc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1,0,0.5829933,2336 -185569,CCOc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.24349762,11350 -185570,O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(F)c(F)cc1Cl,0,0.11893428,19843 -185589,COc1ccc(CN2C(=O)c3cccc4cccc2c34)cc1F,1,0.73737234,820 -185613,C[n+]1cn(Cc2cc(Cl)ccc2OC(F)F)c2ccccc21,0,0.5259819,3127 -185617,COc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.23143832,12035 -185620,COC(CN(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)OC,0,0.18962756,14646 -185623,Cn1ncc2c(Nc3cc(Cl)cc(Cl)c3)ncnc21,0,0.6065145,2019 -185634,COCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.16387802,16498 -185658,CCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2,0,0.2801474,9538 -185680,O=C(Cc1ccccc1F)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.18432881,15050 -185709,CC(O)CNc1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.43385476,4762 -185721,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)c1,0,0.1806747,15291 -185736,CN(C)CCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1455977,17880 -185748,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC2CC(C)OC2=O)c1,0,0.12406153,19439 -185752,COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12,0,0.80551636,400 -185772,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17339669,15810 -185785,CCCCC(=O)OCC(=O)N1N=C(c2c[nH]c3ccccc23)C(O)C1c1ccc(OC)cc1,0,0.37313905,6265 -185787,Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)n(C)c(=O)c(=O)n2C,0,0.19477177,14281 -185827,CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(C)cc2s1,0,0.78428954,514 -185830,CCCC(=O)N(Cc1cccnc1)c1nc2c(OC)ccc(Cl)c2s1,0,0.7111638,1025 -185833,CCN1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.17979431,15367 -185847,COc1ccc(CCC(=O)NC(C)c2ccccc2)cc1OC,0,0.15833643,16899 -185865,Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.13973421,18284 -185879,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C(F)(F)F,0,0.27030066,10037 -185889,CCCCc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.1791449,15410 -185911,O=C(NCC1CCCCC1)c1cccnc1Cl,0,0.11569881,20090 -185922,COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(C)cccc2s1,0,0.68868554,1210 -185923,COc1ccc2sc(NCc3ccccc3)nc2c1,0,0.6046983,2051 -185936,COc1ccc(OC)c(Nc2ncnc3sccc23)c1,0,0.5370681,2963 -185973,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.119588114,19778 -185999,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.12107301,19677 -186074,Cc1nc(C)c(-c2ccc(SCc3ccccc3F)nn2)s1,0,0.2888933,9160 -186080,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.15525179,17133 -186089,CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cccc2s1,0,0.6455376,1588 -186096,CCS(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.18407968,15062 -186106,CCCCN(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1755183,15639 -186118,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(F)cc1Cl,0,0.14736205,17757 -186121,CN(C)c1cccc(C(=O)NNC(=O)CSc2ccccc2)c1,0,0.10472624,20915 -186122,O=C(CN1CCN(c2ccc(O)cc2)CC1)N1CCc2ccccc21,0,0.3567563,6760 -186142,CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC2CC(C)OC2=O)c1,0,0.12907252,19060 -186161,CCOC(=O)CCCNC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.11435901,20202 -186170,C=CCOc1ccc(CN(C)C(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.19713233,14107 -186172,COc1cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc(OC)c1OC,0,0.36156952,6616 -186200,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NC1CCCC1,0,0.11288509,20306 -186205,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.18402913,15066 -186232,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.13528217,18606 -186258,COc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)c(OC)c1,0,0.10217284,21079 -186265,O=C(CS(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1,0,0.105511315,20856 -186293,CC(C)(C)NC(=O)CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.056958914,23170 -186311,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.1347915,18635 -186333,COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)C(=O)c2csnn2)cc1,0,0.11519115,20129 -186352,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.18063374,15297 -186358,Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.1888859,14696 -186386,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.13070421,18934 -186390,O=C(CSc1ncccc1C(=O)O)Nc1ccc2c(c1)OCCO2,0,0.08196348,22259 -186400,COc1ccc(NC(=O)N2CCCC(C(=O)Nc3ccccc3OC)C2)cc1,0,0.16031723,16766 -186405,O=S(=O)(c1ccc(F)cc1)N1CCC(n2cnc3ccccc32)CC1,0,0.26049405,10468 -186435,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.10653851,20769 -186439,COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.07940734,22375 -186440,COc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.22170913,12574 -186460,C=CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14111066,18196 -186479,Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.0753062,22573 -186494,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1,0,0.12054806,19707 -186503,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.13449244,18659 -186511,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.54405373,2850 -186521,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.08442076,22138 -186527,CCc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2csnn2)cc1,0,0.15651268,17035 -186532,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)cc1,0,0.16880333,16135 -186535,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.13258202,18804 -186549,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccncc2)cc1C,0,0.07576939,22543 -186552,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccco1,0,0.10039388,21190 -186588,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.11444385,20194 -186609,O=C(Nc1cc(Cl)ccc1Cl)C1Cc2ccccc2O/C1=N\O,0,0.6877024,1220 -186624,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1C,0,0.10578108,20836 -186637,[N-]=[N+]=NCC/C=C\C1NS(=O)(=O)OCC1O,0,0.31283775,8213 -186650,CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(C)C)ccc1-2,0,0.3155211,8110 -186651,COc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.15065396,17478 -186654,CC(=O)Nc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(NC(C)=O)c3)c2)c1,0,0.39280483,5703 -186660,COc1ccc(C(=O)c2ccsc2N)cc1,0,0.31445354,8150 -186692,O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCOCC1,0,0.08484417,22119 -186696,C/C(=N/NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.30883688,8378 -186706,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.17025208,16019 -186729,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1OC,0,0.087586015,21976 -186737,Cc1ccc(S(=O)(=O)NCCn2nc(C)nc2C)cc1,0,0.13725482,18454 -186741,O=C(CSc1nncc2ccccc12)Nc1ccc(F)cc1,0,0.2642817,10278 -186761,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.35247418,6876 -186769,O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1,0,0.72320426,919 -186781,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.10571116,20842 -186783,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCC1CCCO1,0,0.17752431,15504 -186785,COc1cccc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.090254195,21817 -186789,Cc1ccccc1-c1noc(CNC(=O)c2ccco2)n1,0,0.18703674,14844 -186803,CC(=O)Nc1cccc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1,0,0.45614907,4305 -186812,COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O,0,0.8406873,236 -186814,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1,0,0.24756783,11124 -186823,CCC(C)NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1,0,0.4325514,4790 -186842,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.1557967,17091 -186863,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccccc2)C1,0,0.19669686,14144 -186869,COC(=O)/C=C/CC(C)OS(N)(=O)=O,0,0.3718402,6300 -186872,CS(=O)(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.2316908,12015 -186880,O=C(O)CCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCC(=O)O)cc2)cc1,0,0.15988176,16796 -186884,Cc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12,0,0.47672036,3939 -186886,Fc1ccc(F)c(CNc2ncnc3cc(Cl)ccc23)c1,0,0.5975328,2149 -186888,CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.3003651,8706 -186890,Cc1ccc(S(=O)(=O)c2ncccc2N)cc1,0,0.32658333,7726 -186897,COc1ccc(S(=O)(=O)c2c[nH]c(=S)[nH]c2=O)cc1Cl,0,0.3653074,6488 -186898,O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.81945914,341 -186901,C=CCNC(=O)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.34085035,7238 -186910,CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)ccc1c23,0,0.58308774,2334 -186917,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1774953,15507 -186919,CN(C(=O)c1cc(-c2ccccc2)on1)C1CCCCC1,0,0.32813948,7666 -186923,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccco1,0,0.14240895,18109 -186933,O=c1[nH]c2cccc(F)c2n2cccc12,0,0.31855932,8010 -186948,O=C(COc1ccccc1)NCC1COc2ccccc2O1,0,0.20813622,13450 -186977,O=C(c1cc(-c2ccccc2)on1)N1CCCCCC1,0,0.31594974,8094 -186988,CC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.3012376,8666 -187004,O=C(NCCCNC(=O)c1ccco1)c1cccc(F)c1,0,0.13223743,18821 -187008,COc1ccc(S(=O)(=O)NC(C)C(=O)NCCN2CCOCC2)cc1Cl,0,0.077227235,22477 -187011,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.37745574,6146 -187017,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(Cl)cc1,0,0.7663132,612 -187018,CCOC(=O)[C@H](O)[C@@H](O)c1cccc([C@H](O)[C@@H](O)C(=O)OCC)c1,0,0.18905765,14682 -187046,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.10722851,20723 -187074,COC(=O)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.27365088,9873 -187079,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.057370204,23162 -187081,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,0,0.1883066,14742 -187090,Fc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.698932,1129 -187103,CCc1n[nH]c(=O)c2cc3cc(OC)ccc3n12,0,0.33187038,7538 -187106,COc1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.75202835,723 -187108,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1,0,0.06513559,22960 -187114,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.5735044,2458 -187118,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.10183719,21103 -187119,CN(C)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.24926575,11026 -187123,O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)O)ccc1-2,0,0.195263,14255 -187128,CCc1nc2cccnc2n1-c1ccc(CC(=O)O)cc1,0,0.28100398,9495 -187136,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,0,0.3037271,8576 -187137,C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.607889,2009 -187139,Oc1ccc(/C=N/n2cncn2)cc1O,0,0.19926381,13984 -187142,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.7418987,783 -187153,O=C(Nc1nnc(-c2ccccc2F)s1)c1ccccc1F,0,0.23988926,11570 -187183,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1O,0,0.6173706,1896 -187198,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1,0,0.112164535,20362 -187210,NC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.09487781,21530 -187214,CCCSCCCNC(=O)Cn1nc(CC)n2c(cc3c(OC)cccc32)c1=O,0,0.11780996,19941 -187224,CC(C)Cc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F,0,0.21542287,12957 -187289,Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3026434,8608 -187291,COc1cc2[nH]c(=S)nc(NCc3ccccc3)c2cc1OC,0,0.54502285,2842 -187301,CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.17939004,15395 -187305,COc1ccc(Nc2nnc(-c3ccncc3)s2)cc1Cl,0,0.5716285,2488 -187318,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.4724496,4009 -187328,COc1cccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1,0,0.30235797,8620 -187349,CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1,0,0.7677356,603 -187355,Cc1c(Nc2nc3ccccc3n3cnnc23)cccc1[N+](=O)[O-],0,0.56000686,2620 -187364,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1,0,0.34250563,7187 -187377,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3O)cc2C1=O,0,0.65801513,1464 -187390,COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1OC,0,0.51613575,3293 -187392,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Br)c1)c1cccs1,0,0.1496314,17561 -187401,COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3OC)no2)cc1,0,0.6741258,1325 -187441,CCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)cc1,0,0.60108453,2098 -187455,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.11203445,20376 -187456,Cc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.47214484,4019 -187485,COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.3614475,6617 -187487,CSc1ncc(C(=O)Nc2ccc(C(C)=O)cc2)c(-c2ccccc2)n1,0,0.6298589,1759 -187498,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCCc1ccccc1,0,0.16887696,16123 -187509,CCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2,1,0.45004004,4429 -187518,CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1,0,0.24570827,11231 -187523,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.09698187,21391 -187529,O=c1cnn(Cc2ccc(F)cc2)c2ccccc12,0,0.70935977,1037 -187530,O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1,0,0.27090847,10001 -187536,CCOc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.15677804,17018 -187541,Fc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,0,0.49046516,3712 -187548,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Cl)cc1Cl,0,0.29917392,8761 -187549,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.14093186,18204 -187557,CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1,0,0.24687916,11166 -187558,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Cl)c1O,0,0.9063813,65 -187567,NS(=O)(=O)c1ccc(CCNC(=O)CNCCc2ccccc2)cc1,0,0.13601108,18548 -187588,CNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0,0.46612814,4141 -187604,O=C(Nc1ccc(F)cc1)Nc1ccc2ccccc2n1,0,0.5058891,3462 -187607,N#CCc1ccc(NC(=O)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1,0,0.62947834,1764 -187608,Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])s2)nc2ccccc21,0,0.7210038,942 -187623,CC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.25855094,10558 -187625,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2,0,0.15432252,17189 -187641,O=C(CNC(=O)c1ccc(=O)[nH]c1)Nc1ccc(F)c(F)c1,0,0.065244734,22956 -187648,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.3319814,7534 -187649,Cc1cc(C(=O)Nc2cccc(C)c2C)n(-c2ccccc2)n1,0,0.35406306,6841 -187660,CC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.36393958,6541 -187668,Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1O,0,0.49317682,3655 -187670,NC(=S)N/N=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.59657985,2160 -187679,CC(=O)Nc1ccc(C(=O)C(Cc2ccccc2)N(C)C)cc1,0,0.21015699,13316 -187686,Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1O,0,0.8490194,206 -187691,Cc1ccc2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1C,0,0.31201667,8246 -187696,NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,0,0.6140791,1929 -187698,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2ccc(OC)cc2)CC1,0,0.14282262,18073 -187710,COc1cc(C(=O)OCC(=O)NC(N)=O)cc(CN2C(=O)c3ccccc3C2=O)c1OC,0,0.094846636,21534 -187736,Cc1ccccc1-n1nc2c(c1NC(=O)CC(C)C)CS(=O)C2,0,0.15433423,17187 -187745,COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1,0,0.4468174,4498 -187748,N#C/C(=C(/O)c1ccc(Br)s1)c1nc2ccccc2[nH]1,1,0.67131084,1354 -187769,Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(=O)[nH]1,0,0.28003806,9541 -187781,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.35573328,6792 -187791,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1,0,0.25841385,10560 -187815,Cc1cc(C(=O)O)cc(S(=O)(=O)NNC(=O)c2cccs2)c1C,0,0.113296516,20281 -187818,Cc1cc(C)c2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc2c1,1,0.9457351,18 -187854,CCCNC(=O)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.17271371,15858 -187861,Cc1cc(C)nc(N/N=C/c2c(CO)cnc(C)c2O)n1,0,0.37860137,6109 -187868,CC(NC(=O)CNC(=O)c1ccco1)c1ccc(S(N)(=O)=O)cc1,0,0.056701906,23174 -187885,COc1ccccc1/C=N/Nc1nc(C)c(C(C)=O)s1,0,0.67806435,1299 -187889,O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,0,0.21220762,13190 -187892,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,0,0.2947991,8914 -187900,CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.3545451,6822 -187902,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.37069994,6330 -187904,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1,0,0.3209444,7941 -187908,NC(=O)COC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12,0,0.17520429,15666 -187910,O=C(O)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1,0,0.7921269,476 -187917,COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.17685764,15556 -187928,CC(=O)Nc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1,0,0.0522116,23267 -187932,N#CCSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.45560256,4323 -187936,CCOc1ccc(Br)cc1S(=O)(=O)NCCN1CCCC1,0,0.18715025,14837 -187937,CCc1ccc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.2851041,9306 -187944,CCCCn1c(N)c(N(CC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.10394348,20961 -187954,COc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O,0,0.62551314,1813 -187960,COc1ccccc1CNC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.11566753,20092 -187973,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1,0,0.64813805,1559 -187986,COCCN(CCOC)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.13487297,18627 -187990,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.6602397,1435 -187996,C=CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.39707774,5589 -188001,CCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1,0,0.2111168,13254 -188008,NS(=O)(=O)c1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)nc1,0,0.40321013,5440 -188039,CC(C)(C)c1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.38987872,5784 -188041,CCOc1cc(/C=C2\CN(C)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O,1,0.92908806,36 -188044,COc1ccc(-c2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2C#N)cc1,0,0.6041903,2057 -188045,O=C1[C@H](O)[C@@H](O)C(=O)N1Cc1ccccc1,0,0.20925137,13374 -188055,CC(=O)Nc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1,0,0.0814108,22290 -188086,NS(=O)(=O)c1ccc(N/N=C/c2ccncc2)cc1,0,0.255746,10688 -188096,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2)N1,0,0.28901944,9149 -188103,OCCCNCc1ccc(N(c2ccccc2)c2ccccc2)cc1,0,0.7255335,901 -188104,NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.13405506,18696 -188120,COc1ccc(Cl)cc1NC(=O)CNCc1cccs1,0,0.3029071,8599 -188142,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Br)cc1,0,0.1044831,20931 -188144,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(C(F)(F)F)c1,0,0.12425567,19423 -188149,CC(C)n1nccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1,0,0.22358918,12470 -188157,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.12379777,19466 -188172,CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c1,1,0.71205723,1019 -188184,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.16881871,16133 -188195,Cc1ccsc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2090962,13380 -188201,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.2911568,9052 -188202,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.17821124,15466 -188219,OCCN1CCN(CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1,0.50346094,3498 -188220,CC(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.20760101,13486 -188222,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)nc3ccccc3c2=O)cc1,0,0.5720371,2478 -188228,O=C(N/N=C/c1ccco1)C(O)C(O)C(=O)N/N=C/c1ccco1,0,0.5221047,3193 -188248,Cc1cc(=O)oc2cc(NC(=O)c3ccc(OC(F)F)cc3)ccc12,0,0.5211709,3208 -188249,NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCCO3)ccc1Cl,0,0.31729937,8044 -188270,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1S(N)(=O)=O,0,0.10593727,20823 -188280,COc1ccc(C(CNCC(=O)Nc2ccccc2F)N(C)C)cc1,0,0.23051913,12079 -188286,Nc1ncnc2sc3c(c12)CCNC3,0,0.38167268,6022 -188304,CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1,1,0.3215149,7920 -188310,O=C(O)/C=C/c1nnc2c3ccccc3cnn12,0,0.08853431,21925 -188317,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1,0,0.100940466,21163 -188327,NS(=O)(=O)c1cccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.1501133,17519 -188329,COC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1212796,19658 -188336,CN(Cc1ccccc1F)Cc1cc(=O)oc2cc(O)c(Cl)cc12,1,0.75272876,718 -188406,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1,0,0.11465022,20179 -188435,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.18597233,14924 -188438,CC(=O)Nc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.09226748,21696 -188452,COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.251728,10889 -188470,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.46733275,4121 -188478,CCc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.18053211,15309 -188488,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)C(C)(C)O2,0,0.09732021,21374 -188491,COc1cc(/C=N/NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC,0,0.35954452,6680 -188493,Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1,0,0.5019757,3519 -188496,CC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.18901037,14686 -188508,Cc1cc(C(=O)Nc2ccccc2C(=O)O)c(C)o1,0,0.1269937,19213 -188513,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.1436247,18022 -188521,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1Cl)c1ccco1,0,0.2778499,9656 -188528,COc1cc(NC(=O)COc2ccccc2)ccc1NC(=O)c1ccco1,0,0.24601991,11218 -188532,O=C(NCc1ccccc1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.18752049,14806 -188556,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2csnn2)cc1,0,0.15187176,17380 -188568,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)s1,0,0.18717137,14835 -188569,CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4C(=O)O)ccc1c23,0,0.24493338,11273 -188588,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,0,0.4925541,3664 -188591,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0,0.6971984,1141 -188620,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.11516498,20133 -188621,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.1580503,16924 -188624,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],0,0.048024572,23323 -188635,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0,0.684908,1240 -188643,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Br)CC3)c([N+](=O)[O-])c2)c1,0,0.19555189,14233 -188656,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.1698763,16053 -188662,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.27826378,9636 -188666,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.16347528,16528 -188672,CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.11873204,19864 -188706,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccccc1,0,0.64053464,1643 -188710,CCN1C(=NCc2cccc(Cl)c2)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.4604732,4233 -188718,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1,0,0.44242242,4602 -188734,CCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.20152739,13849 -188749,O=C(CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)OCc1ccccc1,0,0.29867792,8782 -188750,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.29314068,8976 -188753,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.12946834,19021 -188786,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.114979476,20148 -188795,CCCCC[C@H]1CN(CCCC)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.24217235,11434 -188798,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccc(Cl)cc1,0,0.2453061,11251 -188812,CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1Cc1ccccc1)[C@H]23,0,0.1596173,16808 -188815,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(F)cc2)=NO1,1,0.7286013,874 -188827,CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.20036769,13910 -188844,O=[N+]([O-])c1ccc(Cn2cc(-c3cccc(C(F)(F)F)c3)nn2)cc1,0,0.46957427,4071 -188845,CC1CCC(=O)N(CCC#N)CC1,0,0.14349562,18031 -188848,COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.2463151,11199 -188879,O=C1CCC(O)CCN1CCSc1ccccc1,0,0.15445884,17182 -188894,CCCn1c(C(CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.8190874,343 -188909,O=C(Nc1ccccc1C(=O)O)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.23668669,11731 -188923,CCOc1ccc(/C=N/NC(=O)c2ccoc2C)cc1OC,0,0.47685376,3937 -188940,O=S(=O)(NCc1ccco1)c1ccc2ccccc2c1,0,0.43038985,4822 -188943,Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.23649332,11739 -188945,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.14006887,18260 -188947,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1,0,0.22835033,12197 -188953,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(C)Cc2ccccc2)o1,0,0.14088458,18206 -188965,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1,0,0.27737957,9683 -188995,CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1,0,0.099108085,21267 -188997,CC(CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1cncn1,0,0.10629307,20793 -189007,COC(=O)CCCn1nc(NC(=O)COc2ccc(F)cc2)cc1C,0,0.096395485,21425 -189017,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccccn1,0,0.16713941,16253 -189021,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)ccc21,0,0.16478156,16429 -189030,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.14775166,17724 -189038,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCCC(C)C3)ccc21,0,0.13752379,18437 -189061,CCCN(CCC)CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.10186971,21100 -189066,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21,0,0.23382111,11891 -189069,CCCN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc32)CC1,0,0.071592875,22739 -189079,Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1,0,0.23507726,11813 -189082,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1,0,0.3125214,8224 -189093,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1OC,0,0.27883497,9615 -189094,CCC(C)NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.043868393,23365 -189118,CCOC(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.08372321,22172 -189122,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.20149595,13851 -189127,CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.32192674,7908 -189138,CCOC(=O)C1CCN(C(=O)c2cc3cc4ccc(OC)cc4nc3o2)CC1,0,0.23809363,11661 -189157,Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3492012,6975 -189165,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(OC(C)C)cc1,0,0.24038696,11540 -189166,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.19202629,14471 -189167,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.22039247,12664 -189172,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(OC)c1OC,0,0.78272194,522 -189186,COCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.08820342,21938 -189196,COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.43291873,4782 -189206,O=C1CC[C@H](O)CCN1[C@H](CSc1ccccc1)Cc1ccccc1,0,0.24361314,11347 -189222,COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.25237304,10853 -189224,COc1cccc(CNC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1,0,0.104501195,20927 -189241,O=C(CNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)OCc1ccccc1,0,0.19594364,14202 -189261,COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20764041,13483 -189282,CC(C)NC(=O)CS(=O)(=O)c1ccccc1,0,0.20585226,13601 -189299,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4236933,4965 -189320,CC(C)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.14334902,18041 -189377,CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18520314,14982 -189382,CCn1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.096432954,21422 -189395,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC,0,0.16636857,16303 -189415,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CN1CCOCC1,0,0.24566959,11234 -189419,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccccc1O,1,0.44144648,4617 -189429,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.1081565,20659 -189439,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.18169187,15228 -189464,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.11498116,20147 -189471,CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)cc1,0,0.4658434,4143 -189474,COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)c1,0,0.51076204,3373 -189475,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1,0,0.6608803,1433 -189489,COC(=O)C1(C(F)(F)F)C2C=CC(C2)N1S(=O)(=O)c1ccc(C)cc1,0,0.22516493,12376 -189499,O=C(NCC1CCCO1)C(=O)N/N=C/c1c(F)cccc1Cl,0,0.11088102,20471 -189505,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCCC(C)C2)CC1,0,0.20721419,13513 -189507,CCc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.21644692,12890 -189513,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1OC,0,0.14210235,18135 -189523,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1OC,0,0.13094467,18919 -189540,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCc3ccccc3)c(C)o2)cc1,0,0.18051296,15313 -189545,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.16703682,16263 -189563,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1,0,0.40332684,5435 -189566,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCOCC2)cc1C,0,0.06274887,23028 -189578,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccc(Cl)cc2)cc1,0,0.5492295,2784 -189604,O=C(COc1ccc(F)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.116786316,20008 -189613,CCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.3939487,5669 -189614,CCc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.1709469,15966 -189643,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)c(OC)c1,0,0.76103246,656 -189646,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2F)cc1,0,0.5046218,3481 -189647,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)c(OC)c1,0,0.66892046,1375 -189649,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc2c(c1)OCO2,0,0.5360238,2981 -189661,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.04352537,23371 -189705,CCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OCC,0,0.08644399,22035 -189721,CCN(CC)CCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1,0,0.49619576,3611 -189729,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1,0,0.26903662,10080 -189741,CCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1)OCC,0,0.07558288,22558 -189753,CCCN(CCC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.10837618,20643 -189775,CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OC)ccc21,0,0.37539083,6198 -189790,Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.20326221,13736 -189812,COc1ccc(CCNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1OC,0,0.03174669,23416 -189814,CCCN(CCC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.10603224,20811 -189827,Cc1ccc(CNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.22983351,12116 -189833,O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CC1,0,0.34173933,7214 -189834,Cc1cc(C)cc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.22736414,12241 -189847,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.09293453,21650 -189848,O=C(Nc1ccc(F)cc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.12727235,19194 -189869,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1117732,20395 -189871,CC(C)c1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.24514809,11260 -189873,CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)ccc21,0,0.42238268,5003 -189887,CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.099409446,21251 -189889,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCCCC2)CC1,0,0.08709351,22000 -189890,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4OC)n[nH]3)CC2)cc1,0,0.16777702,16204 -189893,COc1ccccc1-c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)[nH]n1,0,0.19417848,14322 -189894,CCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1,0,0.35513708,6807 -189903,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.085233666,22098 -189909,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.08379267,22168 -189923,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.0692904,22823 -189939,CCOC(=O)C1CCN(C(=O)CCC(=O)NNc2nc3ccccc3c3nc(C)nn23)CC1,0,0.15034518,17499 -189945,COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)/c(=N/NS(=O)(=O)c3ccccc3)oc12,0,0.6555199,1488 -189946,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.14340994,18034 -189947,COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1,0,0.19073804,14570 -189966,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.09600032,21455 -189974,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)CC2)c1,0,0.1328897,18774 -189987,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)cc1,0,0.14048415,18231 -189994,COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.24519601,11257 -190007,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.051153213,23285 -190022,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1,0,0.15625672,17052 -190052,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)c3ccccc3c2=O)cc1,0,0.117240496,19982 -190096,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1C,0,0.046840094,23333 -190100,CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.19027783,14605 -190106,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccc3OC)c21,0,0.29971796,8734 -190112,COc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.20262069,13782 -190115,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1ccc(F)cc1F,0,0.16266072,16588 -190123,COc1cc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc(OC)c1OC,0,0.092525676,21678 -190136,CCOC(=O)C1CCCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)C1,0,0.036834143,23403 -190145,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.346049,7084 -190148,CCOc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c2cccnc12,0,0.52898544,3078 -190153,COc1cc(OC)c(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.18576829,14936 -190158,CCOCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.18605888,14918 -190163,CC1CCCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1,0,0.1491234,17589 -190165,COCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.13155106,18868 -190210,CC1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,0,0.17833295,15456 -190213,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCC1)C(=O)CO2,0,0.07795106,22446 -190254,COc1ccccc1NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12,0,0.15216102,17360 -190260,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.31202546,8244 -190272,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN(C)C)C4C(=O)NC2CCCC(C)C2C)c1,0,0.2933908,8967 -190283,COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC,0,0.109136924,20593 -190286,Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12,0,0.24042872,11537 -190299,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.0738014,22650 -190302,COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.13095249,18918 -190303,CC(NC(=O)CCNS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.105155066,20885 -190313,Cc1sc2ncn(CC(=O)NCCCN3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.0516111,23276 -190316,O=C(CCNS(=O)(=O)c1cccc2nonc12)Nc1ccc(Cl)cc1,0,0.12895325,19072 -190337,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12600146,19287 -190346,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.4950526,3627 -190350,O=C(NC1CCCC1)c1cc(-c2cccc(Cl)c2)on1,0,0.39902583,5547 -190351,Cc1c(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c(=O)n(-c2ccccc2)n1C,0,0.33351696,7484 -190373,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.14036492,18239 -190376,Cc1sc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.060207307,23097 -190377,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.06072069,23090 -190388,COc1ccccc1NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.16132177,16696 -190402,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)c(OC)c1,0,0.43973443,4648 -190413,O=C(Nc1cccnc1Cl)c1cc(-c2cccc(O)c2)on1,0,0.575816,2428 -190447,Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccncc1,0,0.2839221,9367 -190465,CC(=O)Nc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2-c2ccccc2)cc1,0,0.7144287,998 -190479,Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cn1,0,0.4160184,5133 -190480,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,1,0.595478,2169 -190481,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.25251204,10844 -190499,COc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.2085424,13417 -190502,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCCOCC2)C(C)C)cc1,0,0.057133555,23168 -190507,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl,0,0.25399008,10766 -190510,Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.056329083,23188 -190513,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cc(OC)c(OC)cc3Br)s2)cc1,0,0.78104484,529 -190519,CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C(=O)N=C2S1,0,0.418509,5080 -190548,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(Cl)c1,0,0.087101944,21998 -190553,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1Br,0,0.2958401,8880 -190555,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2n1,1,0.80228066,421 -190561,COc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)cc1,0,0.63825846,1666 -190563,CCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1,0,0.07604529,22525 -190568,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.18065216,15295 -190591,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(F)cc2)on1,0,0.6038926,2061 -190592,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Cl)cc2)on1,0,0.6719856,1339 -190610,O=C(NC1CCCCC1)c1cc(-c2ccc(F)cc2)on1,0,0.3457117,7098 -190637,O=C(NCc1ccccc1Cl)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2782906,9635 -190640,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.122096986,19606 -190653,COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.25380802,10776 -190666,CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.3104916,8302 -190689,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.16256322,16598 -190691,CCc1cccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)c1,0,0.25465038,10736 -190693,Cc1ccc(-c2noc(CCC(=O)NC3CC3)n2)cc1,0,0.107061386,20736 -190695,NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1,0,0.32734343,7698 -190715,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1,0,0.111113116,20449 -190722,COc1ccc2cc(CCNS(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1,0,0.2689827,10084 -190727,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.23037723,12084 -190732,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(=O)n2[nH]1,0,0.19859117,14028 -190750,CN(C)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.3860732,5884 -190757,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.19769701,14082 -190771,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c(=O)n2[nH]1,0,0.21584755,12928 -190780,CCC(Cc1ccccc1)NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.20642085,13569 -190786,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc1ccccc1,0,0.1985691,14029 -190787,CCc1nn2c(=O)c(S(=O)(=O)Nc3cccc(F)c3)c(C)nc2s1,0,0.24510102,11264 -190789,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21,0,0.40481654,5395 -190796,CCCNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.449855,4433 -190803,CC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(C)cc21,1,0.64944047,1543 -190805,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1,0,0.7213723,939 -190811,O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1,0,0.697436,1138 -190821,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1CN1CCCCCC1,0,0.3981708,5566 -190838,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.3392814,7294 -190855,O=C(c1ccco1)N1CCN(Cc2nnc(-c3ccccc3F)o2)CC1,0,0.09093355,21772 -190896,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)n1,0,0.10614413,20800 -190904,O=C(O)CCCn1cc(NC(=O)COc2ccc(F)cc2)cn1,0,0.07432655,22622 -190928,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.21166642,13220 -190932,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.11295352,20301 -190939,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.07878848,22410 -190952,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2)cc1NN1CCCCC1,0,0.39098296,5753 -190955,Cc1c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cccc1[N+](=O)[O-],0,0.25920716,10527 -190959,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)CC1,0,0.12002381,19742 -190989,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1)c1ccc(Br)cc1,0,0.41195402,5229 -191024,COc1cc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)o2)cc(OC)c1OC,0,0.11800689,19924 -191028,COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.12367618,19474 -191032,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1c(F)cccc1Cl,0,0.13032126,18960 -191055,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.11084305,20475 -191056,CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)N3CCOCC3)cc21,1,0.75571257,701 -191060,O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NCCCN1CCOCC1,1,0.8226243,317 -191071,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC,0,0.15471172,17164 -191085,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.12258266,19568 -191096,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.11820267,19906 -191097,COCc1c(C(=O)N/N=C\c2ccccn2)nnn1-c1nonc1N,0,0.34560502,7101 -191103,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.18444535,15040 -191107,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.21606015,12916 -191111,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1c(F)cccc1Cl,0,0.14571288,17876 -191128,O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.38465896,5926 -191131,CCc1nc2ccc(C(=O)NCCc3ccco3)cc2nc1CC,0,0.27925214,9590 -191140,CCc1nc2ccc(C(=O)NC3CCC(C)CC3)cc2nc1CC,0,0.16559863,16361 -191145,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.21725775,12847 -191176,O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.15945065,16816 -191183,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C)n(C)c1C,0,0.15049502,17488 -191198,COc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,0,0.5902366,2239 -191204,CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,0,0.16274977,16581 -191216,CC1CCC(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.11148141,20418 -191235,CCOc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1,0,0.186183,14910 -191247,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccc2OC)c(C)n(C)c1C,0,0.2515069,10906 -191273,COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O,0,0.077022865,22487 -191291,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCCCC2)CC1,1,0.4853686,3798 -191292,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)CC1,0,0.39510098,5643 -191301,Cc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1,0,0.44831228,4461 -191308,COc1ccc(S(=O)(=O)N(C)c2ccccc2)c2cccnc12,0,0.3578253,6731 -191311,CCOc1ccc(S(=O)(=O)N2CCN=C2Cc2ccccc2)cc1C,0,0.4801614,3881 -191314,Cc1nn(CC(=O)O)c(C)c1NC(=O)c1cccs1,0,0.10372828,20975 -191328,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.30651215,8465 -191345,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc(C(F)(F)F)c1,0,0.17482755,15705 -191348,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1Br,0,0.18196736,15203 -191349,Cc1noc(C)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.3268671,7716 -191368,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccco4)nc(C)c3c2C)cc1,0,0.08964671,21848 -191395,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1F,0,0.40807316,5315 -191396,COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)OC,0,0.0821672,22249 -191400,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c(OC)c1,0,0.19431931,14310 -191411,O=C(CSc1ccccn1)Nc1nonc1[N+](=O)[O-],0,0.18026537,15330 -191412,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1,0,0.3871447,5860 -191421,CC(C)C(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccccc1Cl,0,0.16076204,16741 -191454,COc1ccc(OC(C)C(=O)NCC2CCCO2)cc1,0,0.13457166,18652 -191457,COCc1cc(C)nc(SCC(=O)Nc2ccccc2N2CCOCC2)c1C#N,1,0.4252315,4930 -191464,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCN(C)CC5)CC4)nnc(C)c3c2C)cc1,0,0.33620015,7397 -191468,CCC(C(=O)Nc1cc(F)ccc1F)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.14745577,17750 -191498,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCCC(C)C4)c(=O)c3c2C)cc(OC)c1OC,0,0.12511677,19353 -191508,COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1,0,0.15976271,16801 -191513,CNc1ccccc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.14647585,17816 -191519,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)cc1,0,0.2731022,9901 -191537,Cc1nnc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.4469463,4496 -191540,COc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c(OC)c1,0,0.06128239,23082 -191564,CCOc1ccc(CCNC(=O)C2CC(=O)N(Cc3ccc(OC)cc3)C2)cc1OCC,0,0.19029796,14603 -191566,CCC1CCCCN1CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.14896019,17610 -191568,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(C)c3)o2)cc1OC,0,0.26757315,10146 -191571,CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccc(C)cc21,0,0.5946256,2176 -191587,COc1ccc(C2=NN(CCC(=O)NCC3CCCO3)C(=O)CC2)cc1,0,0.08944309,21864 -191588,O=C1Nc2cc(C(=O)NCC3CCCO3)ccc2S/C1=C/c1ccccc1F,0,0.769222,595 -191593,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(OC)cc3)C2)CC1,0,0.075580224,22559 -191605,CCOc1ccc(NC(=O)C(CC)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.13921909,18321 -191607,COc1ccc(OC)c(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.11492874,20154 -191609,CCOc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.11379501,20244 -191623,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.16184056,16658 -191630,O=C(NCc1ccc(F)cc1Cl)C1CC(=O)N(C2CCCCCCC2)C1,0,0.119066566,19831 -191636,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.2589551,10541 -191637,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1,0,0.123035446,19524 -191650,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)CC1,0,0.06490895,22967 -191654,CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)ncn3C2CCCC2)C1,0,0.20955104,13356 -191670,Cc1nn(CCCC(=O)NC(C)c2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.20200896,13822 -191686,Cc1nn(C(C)C(=O)NC2CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.0945343,21554 -191689,CCC1CCCCN1CCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.1304557,18948 -191704,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)C1,0,0.15819901,16911 -191705,CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.081545144,22277 -191708,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c1,0,0.12676743,19225 -191710,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(OC)cc3OC)C2)CC1,0,0.05932412,23122 -191714,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3cccc(OC)c3)C2)CC1,0,0.07196507,22723 -191725,Cc1ccc(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.18636814,14899 -191727,CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)CC1,0,0.07229054,22711 -191737,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1,0,0.08548149,22084 -191769,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.21812938,12803 -191775,CCOc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.16960561,16073 -191776,COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.11958409,19779 -191815,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OCC,0,0.16812482,16184 -191832,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1,0,0.23095189,12061 -191834,CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3)cc21,0,0.246461,11191 -191855,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1,0,0.10311925,21012 -191861,O=C(CSc1ncccc1C(=O)O)NC1CCCCC1,0,0.07683477,22495 -191878,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.09039932,21807 -191892,O=C(Nc1ccccc1F)c1ccc2snnc2c1,0,0.21604484,12917 -191897,Cc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.13926092,18318 -191906,CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.27681014,9715 -191923,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2,0,0.49815077,3581 -191928,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCC(C)CC3)ccc12,0,0.3619284,6607 -191929,Cc1cc(NC(=O)CSc2nc(Cc3ccc(O)cc3)c(C)[nH]2)no1,0,0.44746917,4484 -191931,Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1Cl,0,0.31766158,8037 -191933,O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.12481863,19378 -191935,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)cc1,0,0.31122595,8280 -191938,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O,0,0.24304044,11384 -191943,CCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC,0,0.20205563,13820 -191947,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2)CC1,0,0.15155934,17406 -191958,COCCCN(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.15064129,17480 -191965,CCN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1,0,0.39965028,5532 -191968,CCCCN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.3940236,5668 -191983,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)C1CC1,0,0.17718798,15532 -191993,COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1,0,0.33897796,7304 -192002,CCn1cc(S(=O)(=O)Nc2cccnc2)cn1,0,0.14977226,17551 -192004,CCCN1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.12369698,19471 -192008,CC(C)N(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.15520714,17137 -192014,COc1ccc(CNC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.20556822,13621 -192024,COc1ccc(CNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.19766897,14084 -192035,COc1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.5485303,2791 -192042,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CS(=O)(=O)C3)cc1,0,0.24755634,11126 -192057,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1,0,0.2210428,12619 -192065,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.6026299,2080 -192073,N#Cc1ccccc1COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.28145635,9473 -192076,CC(C)c1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.3291217,7637 -192086,COc1ccc2cc(C(=O)CS(=O)(=O)c3ccccc3)c(=O)oc2c1,0,0.24143942,11476 -192087,CN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.21402891,13047 -192103,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CS(=O)(=O)C2,0,0.13829577,18384 -192116,O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCOCC1,0,0.35850838,6714 -192117,CC(C)Oc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.25973845,10509 -192120,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c(C)c1,0,0.271254,9983 -192122,COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1,0,0.5155028,3301 -192145,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1,0,0.19019093,14615 -192155,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCC1,0,0.15386516,17222 -192168,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.10894216,20605 -192235,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.18367732,15082 -192242,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCC3)ccc12,0,0.07324237,22677 -192259,CCN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.32826355,7663 -192264,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.12751135,19178 -192266,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1,0,0.33088592,7573 -192287,O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1,0,0.2325846,11964 -192292,COc1cc(NC(=O)C(C)Oc2ccccc2)ccc1NC(=O)COc1ccccc1,0,0.24159674,11462 -192293,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21,0,0.3115672,8263 -192320,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.18980198,14635 -192345,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1,0,0.1998026,13946 -192362,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2021906,13813 -192396,CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1,0,0.25871095,10552 -192419,Cc1ccc(N)cc1N,0,0.24938078,11014 -192440,C1CC2OC2CC1C1CO1,0,0.29998243,8728 -192443,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.14026155,18247 -192453,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.13590185,18559 -192463,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.12265533,19557 -192468,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.09841652,21305 -192472,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.14899133,17607 -192483,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.08936109,21867 -192498,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.11742681,19969 -192510,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCCN2CCOCC2)cc1C,0,0.08714463,21994 -192521,CCc1[nH]nc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c1C,0,0.24625501,11205 -192526,O=C(Nc1ccnn1C1CCN(C(=O)c2cc(Cl)ccc2F)CC1)C1CCOC1,0,0.09960621,21233 -192528,COc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1F,0,0.3151747,8123 -192534,COc1ccccc1CN1CC(C(=O)NCc2cc(F)ccc2C)CCC1=O,0,0.13610339,18538 -192546,Cc1ccc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)cc1N1CCNC1=O,0,0.1758527,15612 -192559,CCN(CCn1cccn1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08656989,22026 -192560,CC(=O)c1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.22727817,12249 -192562,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.19244929,14439 -192563,COCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.058410797,23138 -192571,COc1ccc(Cc2nc3ccc(C(=O)NCC4COCCO4)cc3o2)cc1OC,0,0.23374742,11895 -192603,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCc1ccccc1,0,0.21332899,13112 -192608,Cc1ccc(NC(=O)CSc2nccn2C)cc1F,0,0.10173359,21110 -192614,COc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)c(Cl)c1,0,0.23630047,11753 -192615,CCC(=O)C1CCCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C1,0,0.07942465,22374 -192626,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1,0,0.0900573,21829 -192629,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.23949638,11585 -192643,Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.3076333,8423 -192648,Cc1cnc(NC(=O)COc2ccc3c(c2)CCC3)s1,0,0.38337213,5974 -192651,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)cc1,0,0.07057537,22779 -192671,COc1ccc(N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1,0,0.29530114,8898 -192674,CC(C)(Oc1ccc(Br)cc1Cl)C(=O)Nc1ccon1,0,0.32840836,7657 -192680,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccc(F)cc1,0,0.36731535,6434 -192691,COCC1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.33091515,7571 -192692,O=C(Nc1ccc2c(c1)CN(Cc1ccccc1O)CC2)C1CCCO1,0,0.40340644,5432 -192696,O=C(NCC1COCCO1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.3627883,6583 -192732,CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccccc3SC)on2)CC1,0,0.13118106,18897 -192734,COc1ccc(CCN2CC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CCC2=O)cc1,0,0.24799801,11098 -192747,COc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1,0,0.2729688,9910 -192748,Cc1c(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)cnn1C,0,0.08250215,22231 -192750,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)on2)CC1,0,0.22676422,12285 -192758,Cc1cc(C)c(C(=O)N2CCCC(CNS(=O)(=O)N(C)C)C2)o1,0,0.08999846,21832 -192762,O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(CO)o2)CC1,0,0.2898828,9115 -192768,Cc1ccc(NC2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)cc1C,0,0.33234024,7521 -192775,COc1ccccc1CN1CC(C(=O)N(C)Cc2nc(C)cs2)CCC1=O,0,0.11882247,19858 -192783,CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.40642464,5360 -192784,COc1cccc(NC(=O)CCC2CCN(C(=O)c3cccc(NC(C)=O)c3)CC2)c1,0,0.17607582,15602 -192787,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCC2CCCC2)CC1,0,0.21996242,12687 -192797,O=C(CSc1ccccn1)N1CCCC(Nc2ccccc2)C1,0,0.16059352,16752 -192799,O=C(NCCCc1ccccc1)c1cc(COc2c(F)cccc2F)on1,0,0.15807268,16921 -192819,COc1cccc(CN2CC(C(=O)N(C)Cc3nc4ccc(F)cc4[nH]3)CCC2=O)c1,0,0.16990954,16050 -192833,COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1,0,0.3705147,6336 -192867,CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.12043854,19713 -192875,CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12,0,0.18825875,14749 -192884,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.12125466,19661 -192889,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.11001937,20543 -192892,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.15592277,17079 -192900,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.09776193,21346 -192903,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.11590842,20076 -192914,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCCc1ccccc1,0,0.19972798,13952 -192931,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sc(C)cc3n12,0,0.13110481,18906 -192936,Cc1nn(CC(=O)NCCN2CCOCC2)c(=O)c2cc3sccc3n12,0,0.11632829,20043 -192962,COC(=O)C1(Cc2cc(-c3ccc(Cl)cc3)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.2654561,10229 -192966,O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.5835723,2328 -192977,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.18185596,15218 -192989,CC1(C)CC(NC(=O)C2CCC(=O)N(C3CC3)C2)CC(C)(C)C1,0,0.16228463,16621 -193008,Cc1cc(Cl)c2oc(C(=O)NCCN3CCCCC3CO)c(C)c2c1,0,0.5176376,3272 -193027,C#CCN(C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1)C1CCCCC1,0,0.14536054,17896 -193032,CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.28575727,9287 -193044,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(C2CC2)C1,0,0.13044775,18951 -193046,COc1cccc(OCc2cc(C(=O)NCc3ccccn3)no2)c1,0,0.16726711,16241 -193070,COc1ccc(C(=O)N(C)C2CCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.12343246,19500 -193090,COc1ccccc1OCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.08678283,22019 -193117,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1417469,18161 -193143,O=C(COc1ccc(F)cc1F)Nc1cccnc1,0,0.13893735,18341 -193157,O=C(c1ccsc1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.1254453,19332 -193166,COc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1,0,0.16829169,16174 -193189,CCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.07572893,22548 -193221,O=C(NCCN1CCCC1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.08683486,22016 -193241,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2F)C1,0,0.06678513,22911 -193242,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.25135535,10916 -193254,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.1322723,18818 -193267,CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.10515269,20886 -193269,COc1ccc(CCNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)cc1,0,0.17999274,15349 -193279,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1F,0,0.08278906,22220 -193283,CN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1,0,0.2194331,12730 -193286,Cc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1C,0,0.3738296,6248 -193308,COc1ccccc1OCC(=O)NCC1CCCN(C(=O)c2ccccc2C(C)=O)C1,0,0.08891217,21893 -193321,CC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.1381059,18400 -193332,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)C1CCCCC1,0,0.11431265,20211 -193334,COc1cccc(CN2CC(C(=O)NCCn3cccn3)CCC2=O)c1,0,0.10076007,21175 -193348,O=C(c1ccc(-n2ccnc2)cc1)N1CCCC(CO)(Cc2cccc(Cl)c2)C1,0,0.33849493,7320 -193355,Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1,0,0.49166423,3688 -193358,COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3csc(C)n3)cc2)CC1,0,0.07918068,22386 -193369,COc1ccc(NC2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1,0,0.17042232,16004 -193371,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)sc1C,0,0.12370823,19469 -193396,CCn1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.1167176,20012 -193397,COc1ccccc1CC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.11742733,19968 -193400,O=C(NCc1ccon1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.095391735,21490 -193408,Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.18038186,15324 -193440,CC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.08201135,22256 -193441,O=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)s2)n[nH]1,0,0.20098463,13874 -193451,COc1ccc(NC(=O)CSCc2cc(=O)n3c(C)csc3n2)cc1,0,0.15082732,17463 -193461,COc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1,0,0.13091634,18921 -193462,CCCCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1,0,0.15301144,17291 -193465,Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3ccccc3)cc21,0,0.43020824,4829 -193469,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.22029167,12669 -193472,Cc1ccn(C(C)CC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.20435752,13690 -193485,Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21,0,0.20140897,13854 -193517,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1,0,0.5705514,2492 -193526,Cc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCOCC3)nn2)c1C,0,0.11854746,19877 -193535,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1C,0,0.29422516,8935 -193539,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc(F)cc2F)c(C)n1C,0,0.24209122,11438 -193552,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c[nH]1,0,0.105374135,20868 -193555,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1F,0,0.22068195,12647 -193557,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccco1,0,0.2598619,10503 -193559,COC(=O)c1cc(S(=O)(=O)NCCCc2ccco2)c[nH]1,0,0.13114409,18903 -193567,Cc1ccc(C)c(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.20301212,13753 -193582,Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1C,0,0.54632795,2822 -193596,Cc1ccc(C)c(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c1,0,0.22201158,12558 -193604,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c(C)n1C,0,0.2563818,10657 -193621,CCCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.119294204,19807 -193635,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.15807864,16920 -193646,Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1,0,0.15143311,17415 -193647,Cc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)cc1,0,0.22389075,12453 -193653,O=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccc(F)cc1,0,0.16718356,16247 -193689,COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.53053355,3051 -193691,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.11970887,19764 -193697,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1,0,0.23746996,11686 -193705,CCN(CCCNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C)Cc1ccccc1,0,0.48320028,3831 -193743,O=C(CCn1cccn1)Nc1ccc(-c2ccno2)cc1,0,0.19846758,14037 -193746,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccco2)c1C(=O)N1CCCCC1,0,0.13908105,18329 -193753,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)N1CCCC1,0,0.23248906,11973 -193759,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)ccc21,0,0.21205397,13198 -193763,CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.1369693,18474 -193767,CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.12829311,19122 -193769,O=C(Nc1nnc2n1CCS2)c1ccco1,0,0.12191139,19620 -193804,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.13839194,18378 -193846,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1,0,0.18435399,15047 -193861,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3cccc(Br)c3)c2)on1,0,0.60486203,2048 -193870,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1,0,0.22068942,12646 -193877,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.1653147,16390 -193911,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2)c1,0,0.51960343,3231 -193914,COc1cccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.26826862,10112 -193940,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1Cl,0,0.23691547,11719 -193943,CCOc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21,0,0.2556858,10691 -193954,COc1cc(NS(=O)(=O)c2cn(C)cn2)cc(OC)c1,0,0.21320227,13122 -193976,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3ccccn3)c2)on1,0,0.53933984,2933 -193980,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCN1CCC(C)CC1,0,0.24341373,11355 -194008,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)cc2NC1=O,0,0.14549237,17884 -194017,CCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.16535717,16383 -194030,CCCNC(=O)c1cc(Cl)c(NC(=O)C2=CSCCO2)cc1OC,0,0.26249307,10371 -194036,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)on1,0,0.34334472,7167 -194038,COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)CC1,0,0.4208783,5032 -194045,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2F)CC1,0,0.11207872,20370 -194058,COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.122204736,19599 -194060,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.099460304,21245 -194061,CC(=O)c1ccc(S(=O)(=O)NCc2nnnn2-c2ccccc2)cc1,0,0.17567985,15624 -194065,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1,0,0.13521627,18613 -194069,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.107942596,20679 -194089,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)o1,0,0.12574401,19310 -194090,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.08999391,21833 -194101,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)c2ccccc2o1,0,0.19948594,13970 -194102,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.09431229,21564 -194107,Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1C,0,0.15862304,16881 -194109,CCC1CCCCN1CCCNC(=O)Cn1nc(C)n2nc(-c3ccccc3)cc2c1=O,0,0.14272435,18082 -194118,CCOc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1,0,0.17623863,15589 -194122,COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18928741,14664 -194123,Cc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1,0,0.15352874,17241 -194133,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.17436558,15737 -194136,Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1C,0,0.124679275,19390 -194145,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1,0,0.09895505,21274 -194156,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC,0,0.112103164,20366 -194162,CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)CC2)cc1,0,0.115979396,20070 -194183,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1,0,0.06731678,22897 -194185,CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.15223534,17350 -194189,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.14826252,17672 -194195,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21,0,0.4816359,3859 -194196,CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1,0,0.28712583,9228 -194203,CCc1nnc(NC(=O)CSCc2cc(=O)n3ccsc3n2)s1,0,0.14530686,17900 -194204,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1,0,0.18423119,15054 -194206,O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccco1,0,0.3248263,7803 -194211,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(OC)cc3)nc2s1,0,0.21855,12779 -194239,COc1ccc(CNC(=O)CC2C(=O)NCCN2C2Cc3ccccc3C2)cc1,0,0.14631741,17828 -194240,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c3c(n2)CCC3)cc1C,0,0.2906337,9074 -194244,Cc1cnc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1,0,0.32263184,7882 -194255,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3SC)C2)CC1,0,0.08632443,22039 -194259,CC(NC(=O)c1cc(COc2ccccc2)on1)c1nccs1,0,0.15157254,17404 -194268,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.07552138,22563 -194278,CSc1cccc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1,0,0.22676183,12286 -194300,Cn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1,0,0.3773653,6147 -194303,COc1ccc(C(=O)NC2CCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.1110912,20452 -194306,Cc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)n1,0,0.15344667,17245 -194329,COc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cncn3)C2)CC1,0,0.11768186,19948 -194359,CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C1CCOCC1,0,0.07490611,22593 -194365,O=C(NC1CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.13207133,18830 -194366,COCC1CCN(C(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)C1,0,0.26779285,10133 -194396,Cc1ccc(OCc2cc(C(=O)N(C)CCn3ccnc3C)no2)cc1C,0,0.37073645,6327 -194408,COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(C)o3)CCC2=O)cc1,0,0.14899343,17606 -194410,CC(C)CCN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.12924586,19043 -194420,COc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.137721,18428 -194428,COc1ccc(C(=O)N(C)C2CCCc3ccccc32)cc1OC1CCN(C(C)C)CC1,0,0.30057853,8699 -194434,COc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1,0,0.15750788,16966 -194436,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)s1,0,0.43236744,4791 -194439,COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O,0,0.19372502,14353 -194443,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc(C)n1,0,0.48061115,3875 -194445,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.08150105,22280 -194454,Cc1ccccc1CNC(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.11078742,20482 -194459,CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1,0,0.13267034,18797 -194475,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3cc(C)oc3C)cc2)n1,0,0.2255754,12356 -194477,COC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)nc1,0,0.10659149,20766 -194495,Cc1cc(C)n(CCN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.09560375,21481 -194529,COc1cccc(NC(=O)CCC2CCN(C(=O)c3c(C)noc3C)CC2)c1,0,0.22730255,12244 -194547,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)cc1,0,0.14406115,17993 -194560,O=C(Nc1ccccc1Cl)c1ccc2nc(N3CCOCC3)sc2c1,0,0.6364071,1690 -194566,Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.11812729,19912 -194567,COc1ccccc1CNC(=O)C(C)n1nc(C)n2c(cc3occc32)c1=O,0,0.107099414,20732 -194569,CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2cc3occc3n12,0,0.18723144,14828 -194572,COc1cccc(NC(=O)CN2C(=O)CSc3nc(C)cc(C)c32)c1,0,0.29759294,8818 -194580,CN(C(=O)CSc1nncn1C)C1CCCN(Cc2ccccc2F)C1,0,0.08286528,22217 -194586,CC(CCc1ccccc1)NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.23898375,11613 -194606,CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,0,0.28886133,9161 -194612,CCc1cccc(C)c1NC(=O)CSc1nc2ccncc2[nH]1,0,0.28520748,9303 -194618,COc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.12005143,19738 -194629,CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)c3cccnc3)CC2)cc1,0,0.19711243,14109 -194632,COc1ccc(OCc2cc(C(=O)NCCc3ccccc3)no2)c(Cl)c1,1,0.32551855,7776 -194633,CN(CCCN1CCOCC1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.11670919,20013 -194647,COc1ccccc1CN1CC(C(=O)NCCSc2nnnn2C)CCC1=O,0,0.10588123,20828 -194650,COc1ccccc1C(=O)C1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1,0,0.07994669,22348 -194664,Cc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4748679,3976 -194669,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(Br)c(C)c1,0,0.44739988,4485 -194679,CCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1,0,0.16197918,16645 -194686,COc1ccc(C(=O)C2CCCN(C(=O)c3csc(C(C)=O)c3)C2)c(C)c1,0,0.1903061,14602 -194705,CCn1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cn1,0,0.19087891,14563 -194709,Cc1cnccc1CNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.15813129,16915 -194721,COc1cc(CNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)cc(OC)c1OC,0,0.5724592,2471 -194739,CCCOC1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1,0,0.18473062,15022 -194756,CCN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.107866,20686 -194758,CCn1ccnc1CNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.12814637,19130 -194768,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)no1,0,0.27098638,9997 -194773,Cc1ccc(OCc2cc(C(=O)N3CCc4sccc4C3)no2)cc1C,0,0.60923016,1986 -194775,CC1CCCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.392737,5707 -194779,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.3392593,7295 -194781,CCOC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16149138,16679 -194782,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.10640974,20783 -194784,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.35316983,6856 -194788,O=C(O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12538445,19334 -194797,COc1ccc2c(C)c(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)oc2c1,0,0.258016,10582 -194814,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1,0,0.12982535,18992 -194818,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCCC1,0,0.12694933,19215 -194819,Cc1cnc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1,0,0.20504689,13646 -194821,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2ccccc2O)C1,0,0.34382823,7147 -194836,COc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1OC,0,0.23801613,11667 -194856,CCN(CC)C1CCN(C(=O)c2cc(COc3cccc4cccnc34)on2)C1,0,0.429133,4852 -194890,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4C)CC3)s2)cc1,0,0.23219754,11987 -194905,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1,0,0.3932918,5692 -194909,CN(Cc1ccn[nH]1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.115134105,20135 -194925,CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.21803178,12807 -194933,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCN1CCCCC1=O,0,0.11816928,19908 -194945,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2Cl)CC1,0,0.11447739,20192 -194965,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21,0,0.075662725,22551 -194974,CCc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3ccccc3n12,0,0.18896282,14690 -194976,CCc1nn(C(CC)C(=O)NCc2cccs2)c(=O)c2cc3occc3n12,0,0.13719982,18457 -194980,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.11935808,19795 -194982,COc1ccc(CCN2CC(C(=O)NCc3c(C)n[nH]c3C)CCC2=O)cc1,0,0.12469752,19389 -194984,O=C(NCCc1cccnc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.13677414,18493 -194991,CCCn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(C)n1,0,0.15553473,17112 -195003,CCN(Cc1ccncc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.2146772,12999 -195004,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1,0,0.13658753,18509 -195006,COCCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.05791157,23151 -195008,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1F,0,0.098991215,21272 -195021,CCC(C(=O)N1CCC(C(N)=O)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.058310285,23141 -195030,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCc4ccccn4)c(=O)c3c2C)cc1,0,0.25435147,10746 -195032,Cc1cc(C)c(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c(C)c1,0,0.23669519,11729 -195057,CCn1nc(C)cc1C(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.18772191,14791 -195058,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)CCCC3CCCC3)cc2)CC1,0,0.08470198,22129 -195061,COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1,0,0.07131444,22748 -195077,CCCN1CCN(CCCNC(=O)C(CC)n2nc(C)n3c(cc4occc43)c2=O)CC1,0,0.10062964,21181 -195078,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N(C)c3ccccc3)nc(C)n12,0,0.34282246,7177 -195079,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1cccc(Cl)c1,0,0.2837835,9371 -195093,CN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2,0,0.59174037,2214 -195100,COc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC,0,0.31667554,8068 -195105,COc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.100091726,21207 -195106,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cccnc4)C3)ccc2c1,0,0.27084672,10005 -195107,Cc1cnc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)[nH]1,0,0.15175395,17387 -195109,CCCn1ncc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1C,0,0.24898478,11048 -195123,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2n1,0,0.2569341,10628 -195125,CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.14630441,17830 -195137,COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.105820015,20834 -195154,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1,0,0.056691073,23175 -195160,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCN1CCOCC1,0,0.13457464,18651 -195162,CCC1CCCCN1CCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.21047986,13295 -195168,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CC(C)CC(C)C4)C3)sc2n1,0,0.18008582,15341 -195177,Cc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.33537647,7427 -195178,Cc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.12523496,19346 -195185,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4C)C3)sc2n1,0,0.25780505,10593 -195187,COC1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.46994114,4064 -195193,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2n1,0,0.2422745,11426 -195203,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CC)CC2)s1,0,0.2920622,9022 -195207,Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)N3CCN(C)CC3)CC2)s1,0,0.104233064,20947 -195214,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1,0,0.17192788,15912 -195223,CCc1nn(CC(=O)NCc2cccnc2)c(=O)c2cc3occc3n12,0,0.1034786,20994 -195232,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3ccccc3C)sc2n1,0,0.31286573,8211 -195234,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.22651972,12298 -195239,O=S(=O)(NC1CCCCC1N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.497795,3585 -195257,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.11856777,19875 -195264,O=C(NCc1cccc(Cl)c1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.1746385,15718 -195266,Cc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2c1sc1ccccc12,0,0.1479862,17696 -195284,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(C)cc3)cc21,0,0.16505703,16404 -195290,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,0,0.20142433,13853 -195295,Cc1nnsc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.12249475,19576 -195299,O=C(C1CCOCC1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.09697694,21392 -195315,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.15370111,17232 -195335,Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.16587438,16341 -195343,COc1cccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CCS(=O)(=O)C2)c1,0,0.12964952,19002 -195352,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14508072,17922 -195373,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1,0,0.13119827,18896 -195395,C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.124806285,19379 -195408,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)o3)CC2)c1C,1,0.19663899,14150 -195421,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,0,0.064425424,22979 -195425,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.27476215,9813 -195427,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2,0,0.16893244,16119 -195433,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)cc1OC,0,0.5936046,2189 -195436,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCC(C)CC4)CC3)n2)cc1,0,0.17226873,15891 -195442,CC1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.12573555,19312 -195443,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.511241,3361 -195461,O=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.14258313,18093 -195466,COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12,0,0.31835553,8015 -195469,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)c(C)n(C)c1C,0,0.38193858,6015 -195471,COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12,0,0.48052526,3877 -195489,COc1cc(CCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)on1,0,0.37479997,6214 -195494,CC1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1,0,0.18404008,15064 -195507,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccc(C)cc43)CC2C)c1,0,0.19873212,14020 -195530,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1)C1CCCC1,0,0.21275777,13141 -195534,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)cc1F,0,0.18638973,14894 -195542,CN(Cc1ccco1)C(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.16640466,16299 -195582,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1,0,0.15165383,17398 -195583,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21,0,0.16373327,16509 -195590,COc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.4389912,4660 -195594,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.13828413,18385 -195595,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(Cl)cc1,0,0.16976637,16059 -195618,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)o1,0,0.42216656,5008 -195651,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(F)cc1,0,0.15874805,16871 -195688,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.0689075,22836 -195711,CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.21216011,13194 -195713,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1,0,0.4785229,3907 -195714,COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1OC,0,0.30991822,8334 -195716,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)c(OC)c2)c1N,0,0.360024,6662 -195744,CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.15972838,16803 -195752,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.19484995,14276 -195755,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.20814764,13447 -195788,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c1,0,0.24406879,11321 -195801,CCc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.22544676,12362 -195804,COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1,0,0.16428484,16465 -195836,O=C1CCCCN1CC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.08502194,22108 -195880,CC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.24107271,11489 -195886,Cc1cc(F)ccc1S(=O)(=O)NCC(c1cccnc1)N1CCc2ccccc21,0,0.37031153,6343 -195897,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.12847397,19106 -195906,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCCN2C,0,0.23595564,11772 -195923,Cc1ccnc2nc(NC(=O)c3ccco3)nn12,0,0.14697276,17787 -195924,O=C(Nc1cccc(F)c1)C1CCCN(c2cnccn2)C1,0,0.24369869,11343 -195925,Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2cc1C,0,0.13683417,18484 -195953,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1,0,0.18911906,14679 -195982,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(C)cc4)o3)CC2)cc1,0,0.46481654,4158 -195992,Cc1ccc(CNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.4848706,3805 -195995,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)o2)cc1,0,0.5436122,2856 -196025,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.081860885,22264 -196032,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.19703989,14116 -196037,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)on2)cc1OC,0,0.13675764,18495 -196038,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.15641151,17042 -196059,Cc1cccc(CCNC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c1,0,0.276093,9750 -196066,CSc1ccc(C(=O)C2CCCN(C(=O)Cn3cnnn3)C2)cc1,0,0.119336456,19799 -196069,CCCS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.2145072,13009 -196072,CN(C)c1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1,0,0.23485896,11828 -196082,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ncccc4C)CC3)cc21,0,0.13906112,18333 -196088,COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1,0,0.2077433,13477 -196093,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.14277744,18076 -196095,COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc(OC)c1,0,0.14843795,17658 -196096,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)c1,0,0.6378849,1670 -196111,CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccccc3C)c2)SCCO1,0,0.25880367,10548 -196117,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.33922866,7296 -196127,CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2,0,0.25403523,10760 -196139,COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1,0,0.121519655,19642 -196150,CCN1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1,0,0.13800977,18402 -196165,Cc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.13296397,18766 -196201,Cc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.2639008,10300 -196222,CCc1ccccc1NC(=O)C1=CC(c2ccc(OC)c(OC)c2)=NS(=O)(=O)N1C,0,0.26703152,10166 -196228,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)ccc3O)=C2)cc1OC,0,0.27698588,9703 -196237,CCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12,0,0.13383234,18707 -196248,COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.17258468,15867 -196255,O=C1COc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.24848941,11068 -196265,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1,0,0.10603983,20810 -196269,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.2686748,10098 -196275,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.09201198,21707 -196287,CCCN1CCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)CC1,0,0.19253448,14434 -196288,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)ncc3c2c1,0,0.48137045,3863 -196290,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.18173207,15225 -196310,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccccc3C)cc2CC1C,0,0.080347866,22327 -196314,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)cc2CC1C,0,0.22268765,12521 -196320,Cc1cccc(S(=O)Cc2ccc(C(=O)N3CCOCC3)o2)c1,0,0.09396322,21585 -196331,CC1CCCCN1CCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.18453799,15034 -196336,CC(C)CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.13436207,18668 -196348,CC(NC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccccc1,0,0.12482096,19377 -196355,O=C(CN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1F,0,0.2469963,11160 -196356,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c(OC)c1,0,0.23140591,12039 -196357,CCc1cccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1,0,0.31430763,8154 -196364,CSc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1,0,0.06707447,22903 -196365,Cc1cccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1C,0,0.29926437,8757 -196370,CCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12,0,0.05728804,23164 -196388,COc1ccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)cc1,0,0.11533369,20119 -196389,O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.11437927,20201 -196398,Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.29360166,8955 -196406,CCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OCC,0,0.27996504,9548 -196409,Cn1nc(C(=O)NCCCN2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.21141306,13238 -196425,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.27105287,9993 -196437,CCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.15195881,17376 -196445,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CCCCC3)cc21,0,0.1600066,16791 -196461,O=C1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2N1,0,0.31971782,7974 -196464,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3C)CC2)c2ccccc2O1,0,0.14546347,17888 -196467,COc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)cc1,0,0.42311135,4985 -196481,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.08630151,22043 -196494,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCC(C)CC4)CC3)cc2CC1C,0,0.10259093,21048 -196496,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.18286048,15126 -196513,CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.12615025,19278 -196528,CCN(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.25393844,10770 -196534,COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(F)c2)c[nH]1,0,0.19795047,14071 -196535,Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.22166276,12579 -196543,O=C1CSc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2N1,0,0.08709577,21999 -196545,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCCC3)cc2NC1=O,0,0.07278181,22691 -196546,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1C,0,0.17888264,15423 -196547,CCOc1ccccc1N(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.16245756,16610 -196569,COc1ccc(OC)c(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.24382271,11335 -196590,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.30821463,8399 -196594,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,0,0.15633026,17047 -196603,CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.4147734,5167 -196604,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.22322011,12495 -196614,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.066351414,22928 -196629,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccccc3C)cc21,0,0.30112165,8677 -196652,CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.17028031,16018 -196659,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.19812348,14058 -196672,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3C)cc2CC1C,0,0.08837298,21931 -196676,CC1=C(C(=O)Nc2ccccc2C(=O)N2CCCCC2)SCCO1,0,0.19535644,14245 -196698,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.17028296,16017 -196704,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.105986014,20817 -196717,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O,0,0.14823565,17674 -196718,O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)c(Cl)cc2N1,0,0.1490739,17596 -196728,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)c[nH]1,0,0.12929718,19038 -196735,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1C,0,0.2547408,10733 -196768,CCOC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cn1C,0,0.12588805,19294 -196780,Cc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1,0,0.5124198,3342 -196781,COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1,0,0.26146838,10426 -196783,CN1C(C(=O)Nc2cccc(O)c2)=CC(c2cccs2)=NS1(=O)=O,0,0.2925916,9002 -196813,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,0,0.31029513,8315 -196822,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2CC1C,0,0.18493748,15004 -196823,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(Cl)c4)C3)cc2CC1C,0,0.26281518,10354 -196827,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC(C)c3ccccc3)cc2CC1C,0,0.07946102,22369 -196857,Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)c1,0,0.3832934,5975 -196867,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.11897706,19838 -196882,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3C)cc2NC1=O,0,0.083933584,22163 -196886,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.082947,22212 -196907,COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1,0,0.29558346,8887 -196913,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.24319492,11368 -196916,O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.30030063,8709 -196918,O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1,0,0.22444388,12414 -196921,CC(=O)c1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1,0,0.20985946,13329 -196948,CCOC(=O)C1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.17167741,15930 -196949,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.14339347,18037 -196951,Cc1cc2c(cc1S(=O)(=O)NCc1ccc(N(C)C)cc1)OCC(=O)N2,0,0.24101034,11492 -196964,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,1,0.45794445,4282 -196965,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.17839776,15455 -196970,CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1)c1ccccc1,0,0.13820834,18390 -196974,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc21,0,0.13743831,18439 -196980,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.17847444,15450 -196994,CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.14468357,17942 -197000,CCOc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21,0,0.13058774,18938 -197008,Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2C)c1,0,0.111215316,20437 -197013,Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccc(Cl)s2)ccc1=O,0,0.33176726,7540 -197015,Cc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21,0,0.09311958,21636 -197018,NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1,0,0.4064681,5357 -197019,O=C(Nc1ccc(Br)cc1)C1CCN(c2cnccn2)CC1,0,0.30586484,8496 -197046,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.12470985,19386 -197047,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccco1,0,0.13367447,18714 -197053,COCC1CCN(C(=O)c2cc(COc3ccccc3SC)on2)C1,0,0.14744851,17753 -197107,CCc1cc2c(=O)n(CC(=O)NC3CCCCC3)cnc2s1,0,0.13449857,18658 -197113,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1F,0,0.3223335,7894 -197114,Cc1cc2c(cc1S(=O)(=O)Nc1c(C)cccc1C)n(C)c(=O)c(=O)n2C,0,0.15849793,16888 -197142,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(F)c(F)cc1Cl,0,0.20204684,13821 -197158,Cc1ccc(F)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.44545487,4542 -197161,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)c1)n(C)c(=O)c(=O)n2C,0,0.17427412,15745 -197167,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.10265571,21043 -197176,O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1cc(Cl)ccc1F,0,0.2934961,8962 -197195,COc1ccccc1OCCCC(=O)Nc1nnc(C2CCCO2)s1,0,0.18281077,15128 -197205,COCCOC1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)CC1,0,0.096586086,21409 -197206,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2ccc(F)cc2)C1,0,0.34592345,7089 -197236,Cc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1[N+](=O)[O-],0,0.10155111,21125 -197237,COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.2638706,10303 -197247,O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccco1,0,0.16192524,16651 -197258,Cc1cc(C(=O)Nc2cccc3ccccc23)co1,0,0.3949542,5648 -197259,Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(F)cc3)c2c1,0,0.7972931,444 -197271,O=C(c1ccc(N2CCOCC2)cc1)N1CCCC(Nc2ccccc2)C1,0,0.18067402,15292 -197276,COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.331251,7558 -197277,COc1cc(C)ccc1OCc1cc(C(=O)N2CCC(c3ccc(F)cc3)C2)no1,0,0.5141951,3321 -197278,CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCc3ccccn3)no2)c1,0,0.3170857,8051 -197282,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCn1cncn1,0,0.12520014,19350 -197309,O=C(NCCc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.5808353,2352 -197315,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)o1,0,0.11958361,19780 -197316,COc1ccccc1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O,0,0.16566953,16357 -197333,O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl,0,0.1408246,18207 -197346,CCOc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1,0,0.17502381,15684 -197370,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCC1,0,0.09717246,21383 -197386,CC1CCCN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1,0,0.18705197,14843 -197391,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1,0,0.17986095,15363 -197402,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1579817,16931 -197410,COc1cc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc(OC)c1OC,0,0.19682331,14134 -197425,CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)nc1,0,0.60845894,2001 -197436,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.10939735,20573 -197443,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(C)=O)CC3)CC2)c1,0,0.21096678,13264 -197464,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1,0,0.17539203,15650 -197469,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCCCC1,0,0.22718655,12257 -197511,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,1,0.18588462,14929 -197519,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2CCOCC2)cc1,0,0.1754411,15646 -197520,CCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1,0,0.20620713,13585 -197526,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12,0,0.6715589,1347 -197528,Cc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.15062372,17482 -197545,CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1,0,0.15132935,17420 -197548,CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.37068927,6331 -197551,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCCC1,0,0.27805766,9645 -197580,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.15039775,17496 -197613,CC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)n3n2)CC1,0,0.06595859,22941 -197638,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc1,0,0.12804782,19141 -197648,CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.27302554,9906 -197654,CCCn1c(=O)c(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21,0,0.46857983,4097 -197660,COc1cccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c1OC,0,0.15555601,17110 -197670,CC1CCCCN1CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.05029107,23299 -197683,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.45161954,4398 -197705,CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(F)cc4)n3n2)CC1,0,0.12904587,19063 -197713,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.14277744,18077 -197717,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)C2CCC2)c1,0,0.26852986,10103 -197732,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.3667357,6454 -197733,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.36105767,6627 -197739,Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1Cl,1,0.7370452,822 -197757,CCN(CC)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)c(C)c1,0,0.10110439,21153 -197758,CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.13773549,18424 -197762,CCN(C(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccc(OC)cc1,0,0.36959985,6371 -197768,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccc(C(C)=O)cc4)C3)n2)cc1,0,0.40842578,5303 -197776,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccccc4)CC3)cc2CC1C,0,0.20231216,13801 -197788,Cc1ccnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.2341312,11873 -197814,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.24445431,11307 -197841,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4cnccn4)CC3)no2)c1,0,0.49233016,3670 -197845,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1,0,0.22884424,12171 -197846,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccncc2)CC1,0,0.32571933,7769 -197849,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.13200149,18836 -197852,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(SC)cc2)CC1,0,0.1727503,15855 -197857,COc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1OC,0,0.17354283,15799 -197867,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOCC1,0,0.15545171,17118 -197870,Cc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.14539455,17893 -197890,COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.45725808,4292 -197899,O=C(NCc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.14437601,17960 -197900,CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1,0,0.19056273,14583 -197921,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1,0,0.26832145,10110 -197924,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2189217,12756 -197941,Cc1ccc(NC2CCCN(C(=O)C3CCCC3)C2)cc1C,0,0.15052086,17487 -197951,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3cccs3)CC2)cc1,0,0.12587368,19297 -197955,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1,0,0.2408207,11513 -197964,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCCc3ccccc32)O1,0,0.21650909,12884 -197979,Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCCC1,0,0.10129734,21139 -197991,CCOc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1F,0,0.41002315,5271 -197995,CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1,0,0.20990357,13327 -198001,COc1ccc(S(=O)(=O)NC2CCCC2)cc1NC(C)=O,0,0.1185216,19879 -198046,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCCC1,0,0.105860606,20830 -198049,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1CCCO1,0,0.10021843,21200 -198052,O=C(CSc1nc2ccccc2s1)NCC1CCCO1,0,0.18095458,15281 -198061,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cccc(C)c2C)CC1,0,0.20649393,13562 -198064,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)c(C)c1,0,0.16069143,16743 -198074,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(C)OC(C)C3)CC2)cc1,0,0.082370415,22239 -198077,O=C(Cc1ccccc1)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.122734725,19545 -198081,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.1879064,14778 -198086,CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.056643225,23179 -198092,Cc1ccc(C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.1614408,16688 -198094,CCc1ccccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.1090492,20598 -198109,O=C(CSc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.2525259,10841 -198114,CCc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.22031842,12667 -198170,CC(C)CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O,0,0.18822673,14752 -198174,O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.14132006,18184 -198176,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccncc2)C1,0,0.15056436,17486 -198178,Cc1cccc(-c2noc(CNC(=O)COc3ccccc3C)n2)c1,0,0.3405759,7252 -198183,O=C(Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)c1ccco1,0,0.27509567,9794 -198192,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NC2CCCC2)cc1,0,0.114426516,20196 -198196,Cc1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.22531681,12367 -198217,N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.20640476,13571 -198238,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.18220623,15180 -198278,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1,0,0.3090628,8369 -198280,COc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1,0,0.31037834,8309 -198284,Oc1c(Br)cc(/C=N/Nc2ccc(Cl)nn2)cc1Br,0,0.6655218,1398 -198293,Cn1cc(C=O)c(-c2ccc3c(c2)OCCCO3)n1,0,0.37815544,6124 -198298,COc1ccc(C(NCC(=O)NC(C)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.6259009,1805 -198305,CC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.50205,3517 -198313,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1,0,0.32860968,7648 -198318,O=C(O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.07807245,22440 -198323,COC(=O)c1cc(CSc2ncnc3sccc23)oc1C,0,0.57828355,2384 -198341,Cc1ccc(-c2nnc(SCC(=O)N(C)C)nc2-c2ccc(C)cc2)cc1,0,0.42292956,4989 -198356,CCCN1CCN(CC(O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)CC1,0,0.56288165,2582 -198357,O=C(OCc1c(F)cccc1Cl)c1cnc(Cl)c(Cl)c1,0,0.5582296,2638 -198359,O=C(CNCc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.40345564,5428 -198364,O=C(O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2o1,1,0.4897532,3719 -198370,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C#N)cc1,0,0.04398877,23362 -198376,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl,0,0.3332631,7494 -198386,N#C/C(=C\c1ccncc1)c1ccc(NC(N)=O)cc1,0,0.3259064,7759 -198394,COc1cccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)c1,0,0.13848116,18373 -198416,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(F)cc1,0,0.8485414,209 -198428,CC(OC(=O)c1cccs1)C(=O)NCCc1ccccc1,0,0.18642545,14893 -198440,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.14457314,17950 -198443,COCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.070689246,22774 -198447,Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.46682978,4129 -198456,COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.16235454,16616 -198461,O=S(=O)(c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.24373186,11339 -198462,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.13392934,18701 -198467,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.16248105,16608 -198486,Cc1cccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.1497923,17547 -198488,COc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.19293396,14411 -198524,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.17197275,15905 -198525,COc1ccccc1CN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.106498376,20775 -198561,Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)on1,0,0.26716357,10157 -198571,O=C(COC(=O)c1ccco1)c1ccccc1,0,0.2004166,13904 -198582,COc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1,0,0.116668746,20014 -198584,COc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1OC,0,0.1148637,20159 -198585,COc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1,0,0.13949156,18306 -198608,COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.41925406,5062 -198628,Cc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.14424185,17974 -198636,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.17854376,15445 -198651,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.12507959,19356 -198704,COc1ccccc1-c1noc(CCCC(=O)NC2CCCC2)n1,0,0.11532294,20120 -198712,CC(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.13282304,18779 -198729,COc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1,0,0.2526807,10831 -198734,C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1,0,0.12452098,19400 -198745,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC,0,0.6246159,1824 -198747,COCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.06353216,23006 -198758,Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3,0,0.5078735,3425 -198776,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)cc1Cl,0,0.39123124,5748 -198790,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1,0,0.19595802,14198 -198792,Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(C)n1CC1CCCO1,0,0.065856785,22942 -198793,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1N,0,0.46055728,4232 -198799,COc1ccc(Cl)cc1NC(=O)CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1,0,0.37047306,6339 -198805,COc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.08649963,22031 -198814,Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)O,0,0.13782507,18417 -198817,O=C(NC1CCCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10974122,20557 -198822,CCOC(=O)N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.22716056,12261 -198854,COc1ccccc1NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccc(C)cc1,0,0.1462013,17838 -198857,COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.38477835,5922 -198862,CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.14650367,17814 -198869,CC(C)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.14428288,17972 -198886,COc1ccccc1NC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.41080296,5261 -198892,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.111190215,20442 -198900,COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.2022878,13803 -198901,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.116428316,20036 -198931,O=C(COc1ccccc1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.09659751,21408 -198937,COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(=O)[nH]c2c1,0,0.54681844,2813 -198951,Cc1ccc(NC(=O)CSc2nncc3ccccc23)cc1,0,0.28493714,9313 -198991,O=C(Nc1ccc(F)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.20254138,13785 -198998,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1ccccc1,0,0.08834049,21933 -199011,O=C(Cn1nnc2ccccc2c1=O)NC1CCCCC1,0,0.085737854,22074 -199056,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCO1,0,0.18875994,14702 -199061,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.30000743,8726 -199081,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1,0,0.2068312,13537 -199082,Cc1nc(NC(=O)CSc2nc(N)cc(N)n2)sc1C,0,0.4002287,5523 -199092,O=C(NCCN1CCOCC1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.07397077,22638 -199113,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.25740668,10608 -199122,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C(C)C)O2,0,0.11913578,19818 -199136,CCCn1nnnc1SCC(=O)N1CCCCC1,0,0.12649554,19250 -199140,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.14687541,17795 -199146,CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.16382201,16500 -199156,CC(C)c1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.28475606,9324 -199177,Cn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1,0,0.09152188,21732 -199182,Cc1cccc(-c2noc(CN(C)C(=O)c3ccco3)n2)c1,0,0.20559394,13618 -199187,NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.2099142,13325 -199192,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1,0,0.50497407,3472 -199204,CCCCn1nnnc1SCC(=O)NC1CCCCC1,0,0.10353831,20989 -199212,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.097060405,21389 -199222,Cc1cccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)c1,0,0.15726842,16988 -199229,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.18754408,14803 -199278,O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.61767936,1888 -199306,CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.110921405,20465 -199315,CC1CCCCC1NC(=O)CSc1nc2ccccc2[nH]1,0,0.18453015,15035 -199332,COc1ccc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.16105337,16715 -199336,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1O,0,0.48701695,3764 -199338,Cc1cc(C)c(NC(=O)C2CCCO2)c(C)c1NC(=O)C1CCCO1,0,0.2412581,11483 -199344,CCOc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,0,0.119041085,19833 -199348,CCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1,0,0.13732113,18447 -199356,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.12766927,19165 -199360,CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1,1,0.771128,588 -199363,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccccc1C,0,0.13779336,18420 -199364,Cc1ccc(S(=O)(=O)NC(=NC(Cc2ccccc2)C(=O)O)c2ccccc2)cc1,0,0.2726179,9921 -199372,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.2741013,9848 -199380,O=C(NCCc1ccccc1Cl)C1CC(=O)N(C2CCCCC2)C1,0,0.1298723,18989 -199382,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17079167,15975 -199406,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Cc1ccccc1,0,0.52986014,3067 -199413,CCOc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.71621406,982 -199431,CC1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1,0,0.054384086,23226 -199447,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.15161972,17401 -199471,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.091211565,21750 -199489,CCn1c(=O)c(C(=O)NNC(=O)c2cccc(Cl)c2)c(O)c2ccccc21,1,0.57312876,2463 -199490,COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.39717704,5586 -199493,CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc(Cl)cc3)nnn2-c2nonc2N)CC1,0,0.3917079,5737 -199528,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17889321,15422 -199532,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)no1,0,0.07982291,22351 -199551,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.082845606,22219 -199560,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C)C(=O)NC2CCCC2)cc1,0,0.20388526,13710 -199562,COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.22356172,12473 -199576,Cc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.11045405,20507 -199608,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.07716077,22481 -199631,O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccco1,0,0.07651232,22510 -199632,CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S,0,0.576694,2414 -199641,O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)CC1,0,0.62225497,1852 -199642,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.09852432,21296 -199653,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC,0,0.12258381,19567 -199676,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1Cl,0,0.07923864,22384 -199689,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.21113949,13253 -199701,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.12407571,19437 -199718,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.0933147,21622 -199728,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,0,0.090088926,21827 -199729,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09996966,21212 -199730,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.088567674,21921 -199752,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC,0,0.1963889,14175 -199759,O=C(O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1,0,0.47901267,3898 -199766,O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1,0,0.61645716,1907 -199770,O=C(NNC(=O)c1cccs1)c1cccc(F)c1,0,0.11601054,20067 -199772,Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCCCN2CCOCC2)cc1,0,0.0895522,21854 -199789,O=C(NCc1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.13975535,18280 -199813,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.24962291,11001 -199821,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.13458532,18649 -199823,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18056594,15303 -199827,CC(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)n1cncn1,0,0.07660364,22504 -199830,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.08175231,22269 -199833,Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5946165,2177 -199836,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1OC,0,0.15598392,17073 -199847,O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccco1,0,0.3893356,5800 -199868,COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1,0,0.0711107,22759 -199871,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.08876287,21910 -199873,COc1ccc(C(=O)COC(=O)c2ccn(C)n2)cc1,0,0.18299504,15114 -199879,Cc1ccc2c(c1)N(CC(=O)N1CCC(O)CC1)C(=O)CO2,0,0.09497063,21526 -199883,COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.15930973,16829 -199884,CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1,0,0.25731325,10613 -199890,CCOc1ccc(N2CC(C(=O)Nc3nnc(SCCOC)s3)CC2=O)cc1,0,0.1659477,16334 -199891,COc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1,0,0.13132855,18886 -199907,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.10947385,20568 -199909,CC(OC(=O)CCCC(=O)Nc1ccccc1)C(=O)c1ccccc1,0,0.15246108,17337 -199918,CCOc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1,0,0.15328714,17261 -199949,O=C(NCCCn1ccnc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.088511504,21928 -199964,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(C)cc1Br,0,0.30900493,8371 -199974,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.14518802,17910 -199975,COc1cc(C(=O)NC2CCN(CC(=O)NC3CCCCC3)CC2)cc(OC)c1OC,0,0.110622086,20493 -199994,CC(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.12326994,19510 -200004,Cc1ccccc1OCC(=O)NCCNC(=O)c1ccncc1,0,0.07253545,22698 -200008,Cc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1,0,0.07662142,22502 -200014,O=C(Nc1ccc2c(c1)CCC2)c1ncoc1-c1ccccc1F,0,0.64622605,1581 -200022,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)[nH]c(=O)c3s2)cc1OC,0,0.21661228,12877 -200026,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c1C,0,0.25557187,10696 -200029,O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.16007884,16785 -200035,CSc1nsc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1,0,0.1436567,18019 -200046,CCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.15511796,17141 -200074,CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1,0,0.16197644,16646 -200077,Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1C,0,0.078794,22409 -200086,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13328752,18744 -200091,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.40789703,5321 -200100,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.098236404,21315 -200108,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccccc1,0,0.09736508,21372 -200127,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.12876305,19086 -200128,Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.14519133,17909 -200130,CC(C)c1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,0,0.55225843,2729 -200140,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1,0,0.15868974,16875 -200162,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O,0,0.19291794,14416 -200182,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1,0,0.39598536,5614 -200186,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.12661727,19240 -200210,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1,0,0.0665272,22920 -200228,O=C(NC1CCCC1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.12466873,19392 -200230,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.0756218,22554 -200237,Cc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1,0,0.18101028,15278 -200249,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.6050424,2042 -200257,O=C(NC1CCCCC1)c1ccc2snnc2c1,0,0.13277996,18786 -200262,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1,0,0.10239875,21064 -200267,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.084729396,22126 -200276,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1,0,0.075905845,22533 -200281,NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.09486579,21532 -200287,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.12897988,19069 -200291,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC1CCCC1,0,0.07507072,22587 -200309,CCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.24402155,11322 -200317,CCn1c(=O)c(C(=O)NNC(=O)Cc2ccccc2)c(O)c2ccccc21,0,0.43150726,4800 -200322,COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.17018361,16024 -200324,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)nc1,0,0.261695,10411 -200329,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.18579696,14933 -200334,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1,0,0.14758812,17739 -200336,COc1ccccc1N(CC1CO1)S(=O)(=O)c1ccccc1,0,0.34114176,7234 -200348,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)c1,0,0.11978034,19761 -200352,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.37174246,6302 -200354,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc(F)c1,0,0.16802457,16187 -200373,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2982029,8798 -200405,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1,0,0.085122846,22104 -200425,COc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.12456151,19398 -200427,COc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.13537608,18597 -200430,O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CC1,0,0.13095854,18917 -200439,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.122587845,19565 -200444,COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.09158678,21729 -200461,Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.113135986,20290 -200465,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1,0,0.21697436,12860 -200466,COc1ccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23542196,11798 -200476,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)c3ccccc3)CC2)c1,0,0.18487549,15010 -200494,O=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1,0,0.4696637,4069 -200499,COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.18261674,15150 -200503,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.18879549,14701 -200514,CCC1CCCCN1S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.23142688,12037 -200545,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14396673,18000 -200556,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2F)cc1,0,0.14466149,17944 -200558,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.0679702,22868 -200560,COc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O,0,0.3072118,8435 -200584,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.15070727,17473 -200594,O=C(CN(C(=O)c1csnn1)c1cccc2ccccc12)NCc1ccc(F)cc1,0,0.3742792,6231 -200616,CCCC(C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13676299,18494 -200636,Cc1ccc(S(=O)(=O)NCC(=O)N2CCOCCOCCOCC2)cc1,0,0.07944981,22371 -200639,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1,0,0.11441393,20197 -200647,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1,0,0.38032037,6064 -200661,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)cc1,0,0.23368065,11896 -200665,O=C(NC1CCCCC1)C1CCCN1C(=O)Nc1ccccc1,0,0.15934727,16823 -200669,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.18757185,14801 -200676,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)CO2,0,0.1017161,21112 -200682,O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccccc1,0,0.123632304,19480 -200699,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.19475704,14282 -200708,CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.13381597,18709 -200718,CCC(C(=O)NCC1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13713744,18463 -200723,CCc1ccc(C(=O)Nc2cc(C)on2)o1,0,0.17884733,15428 -200755,CCOc1ccccc1N1CC(C(=O)Nc2cc(Cl)ccc2C)CC1=O,0,0.25200784,10868 -200768,COc1ccccc1N1CC(C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O,0,0.056037534,23194 -200775,CCc1cc2cccc(C)c2nc1SCC(=O)NC1CCCC1,0,0.25531438,10706 -200785,O=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1,0,0.40249565,5455 -200790,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1N,0,0.45273322,4377 -200803,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.15845567,16890 -200809,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.104228705,20949 -200813,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3)N2C=C1,0,0.1407548,18211 -200814,COc1ccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)cc1,0,0.16164407,16671 -200830,COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.16608512,16324 -200854,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.23019172,12093 -200863,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1,1,0.33459514,7449 -200870,O=C(NCC1CCCO1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.103421375,20998 -200881,Cc1cc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)no1,0,0.18266268,15146 -200888,O=C(NNC(=O)C1CCCCC1)c1ccncc1,0,0.037694015,23398 -200901,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.08821994,21935 -200904,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.11053131,20497 -200905,CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.20536254,13628 -200916,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14015004,18255 -200922,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c(OC)c1,0,0.16044939,16762 -200961,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C)c(Cl)c2)no1,0,0.27077085,10011 -200968,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.07336811,22670 -200970,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)nc3C)CC2)c(C)c1,0,0.12996796,18978 -200973,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1Cl,0,0.13049354,18945 -200994,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC,0,0.16479248,16427 -200997,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccco1,0,0.09287022,21659 -201010,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1,0,0.11423399,20215 -201015,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.074602,22609 -201016,Cc1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.09087428,21775 -201044,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1,0,0.1059004,20826 -201050,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1,0,0.065771475,22947 -201060,Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C,0,0.072493136,22699 -201061,CCCc1cc(=O)n2[nH]c(NC(=O)c3ccco3)nc2n1,0,0.17486702,15699 -201063,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1,0,0.35144466,6917 -201066,COc1ccccc1OCC(=O)NCCCN1CCOCC1,0,0.095450304,21488 -201069,CCC(Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.23075378,12069 -201082,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.16148758,16680 -201084,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.1093249,20582 -201089,Cc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,0,0.14327611,18043 -201099,Cc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.14424185,17975 -201110,CCC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.17099442,15961 -201122,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C,0,0.22636805,12308 -201131,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)no1,0,0.07448924,22614 -201141,CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.06629552,22931 -201151,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.07868686,22414 -201169,COCc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.21529469,12964 -201180,O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2,0,0.76626235,613 -201203,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCCCCC1,0,0.12597664,19288 -201210,COc1cccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.081415705,22289 -201212,O=C(NC1CCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.11960619,19776 -201215,CCOc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1,0,0.08633847,22038 -201230,C=CCN(C(=O)c1ccc2snnc2c1)c1ccccc1,0,0.20828365,13437 -201236,Cc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N,0,0.503617,3493 -201241,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.15825443,16906 -201248,COc1ccccc1NC(=O)c1ccc2nsnc2c1,0,0.28323263,9397 -201262,CC(=O)Nc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1,0,0.19034028,14599 -201268,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.062164612,23050 -201305,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)c1,0,0.07400828,22636 -201321,CC(NC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.19646588,14170 -201328,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.062947,23024 -201339,CC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.12466301,19393 -201346,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCC1,0,0.10553087,20853 -201356,Cc1ccc(NC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.1856173,14946 -201363,Cc1cccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)c1,0,0.17689982,15553 -201376,Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C,0,0.24996948,10984 -201392,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.1131226,20291 -201401,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1,0,0.054746985,23219 -201415,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2Cl)cc1,0,0.08801534,21949 -201425,Cn1c(=O)c2c(nc(SCC(=O)N3CCOCC3)n2C)n(C)c1=O,0,0.102479964,21055 -201429,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.16883543,16129 -201433,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.07917898,22387 -201468,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1,0,0.19209176,14466 -201473,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1)NCC1CCCO1,0,0.07624677,22518 -201481,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.8912941,87 -201491,CC(C)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.19989271,13940 -201493,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Cl)c1,0,0.31471035,8139 -201509,Cc1cc(C)c2cc(CN(CCCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1,0,0.2520452,10865 -201523,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C,0,0.12366453,19476 -201526,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1C,0,0.16083917,16735 -201529,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1C,0,0.117506675,19962 -201534,CC1CCCCC1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1,0,0.09787649,21336 -201538,O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)c2cccs2)cc1,1,0.43901476,4659 -201548,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.0362673,23405 -201583,CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.108995475,20602 -201593,O=C(CSc1nnc(-c2ccco2)o1)N1CCCCC1,0,0.094725735,21543 -201603,COc1ccc2cc(C#N)c(SCC(=O)Nc3nonc3C)nc2c1,0,0.78463453,510 -201639,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.07446545,22615 -201651,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2810827,9491 -201666,CC(C)c1ccccc1NS(=O)(=O)c1cccs1,0,0.32288864,7869 -201667,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.08880613,21904 -201687,CCCc1nnc(SCC(=O)Nc2cc(C)on2)n1CCOC,0,0.08947529,21860 -201691,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1C,0,0.23863032,11638 -201703,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc3c2CCCC3)cc1,0,0.20968126,13344 -201708,CCc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.15758009,16957 -201714,CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.07894388,22403 -201720,Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1,0,0.15457338,17172 -201724,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.06578025,22946 -201734,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.11931918,19802 -201742,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCC2CCCO2)cc1C,0,0.1136561,20260 -201782,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21,0,0.44807225,4468 -201786,COc1ccccc1NC(=O)CCCC(=O)OC(C)C(=O)c1ccccc1,0,0.1338839,18705 -201794,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.13117042,18899 -201827,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[nH]2)C1,0,0.32381383,7833 -201837,COc1ccccc1-c1ocnc1C(=O)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.17736289,15518 -201842,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCc1ccccc1F,0,0.41628996,5129 -201843,O=S(=O)(NCc1cccnc1)c1ccc(Br)c2ccccc12,0,0.43017942,4830 -201844,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1,0,0.16525179,16392 -201869,Cc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,0,0.13035624,18959 -201870,Cc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.12726429,19196 -201873,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.15303203,17286 -201882,O=C(NCCNC(=O)c1cnccn1)c1cccc(Cl)c1,0,0.12025093,19722 -201884,COc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1,0,0.13126287,18894 -201891,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,0,0.14662813,17807 -201901,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,0,0.40789434,5322 -201903,COc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1,0,0.22236232,12535 -201924,CC(C)C(C(=O)NCC1CCCO1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.053058207,23253 -201934,Cc1cccc(C)c1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.19268204,14425 -201938,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(F)c1,0,0.17428522,15740 -201946,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.2829541,9406 -201953,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.18583979,14931 -201955,COc1cccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.7334691,838 -201960,Cc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.2906248,9075 -201981,CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.13484302,18631 -201989,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.10240177,21063 -202000,O=S(=O)(Cc1ccccc1)N1CCNCC1,0,0.17061411,15983 -202017,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.16545896,16376 -202022,CCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1,0,0.19463892,14292 -202031,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1C,0,0.18510135,14990 -202044,COc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCCC2)cc1,0,0.20455414,13679 -202064,COc1ccc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.1252861,19342 -202078,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.09585635,21461 -202082,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1)NC1CCCCC1,0,0.083089,22204 -202087,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCC1CCCO1,0,0.055716045,23202 -202094,CC(C)(C)n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.3322186,7526 -202097,COc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1OC,0,0.17289405,15851 -202111,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1,0,0.38074738,6051 -202122,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)N1CCN(c2ccccc2)CC1,0,0.1082223,20654 -202131,Cc1cc(NC(=O)CS(=O)CC(=O)Nc2c(C)cccc2C)ccc1-n1cnnn1,0,0.12758425,19175 -202135,CCOCCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.09636351,21431 -202181,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,0,0.2138031,13073 -202182,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1,0,0.05537135,23211 -202187,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.15031642,17501 -202212,COCCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.08903645,21888 -202214,Cc1cccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)c1,0,0.14761685,17736 -202253,CC[C@@]12C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.13767688,18429 -202257,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)c1,0,0.16433881,16464 -202258,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.17341775,15809 -202262,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.23426764,11861 -202274,COc1cccc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c12,0,0.7332912,839 -202308,O=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1O,0,0.473379,3997 -202310,Cc1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)o1,0,0.44467902,4558 -202322,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)n1,0,0.101910986,21095 -202334,Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1,0,0.083487004,22185 -202336,O=C(NCCCNC(=O)c1cnccn1)c1cccc(F)c1,0,0.122339725,19588 -202343,Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2F)cn1,0,0.15555646,17109 -202358,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C)o3)cc2)o1,0,0.46536645,4151 -202360,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1ccccc1F,0,0.41551566,5149 -202361,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.045458585,23348 -202364,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1,0,0.2709165,10000 -202370,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.102312945,21072 -202372,O=S(=O)(c1cc(Br)ccc1Br)N1CCCCCC1,0,0.20869331,13404 -202383,COc1ccc(NC(=O)CSc2cn[nH]n2)c(OC)c1,0,0.13728388,18451 -202393,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.06290393,23025 -202402,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.19350576,14372 -202407,Cc1ccccc1OCc1nnc(SCC(=O)NC2CCCCC2)o1,0,0.10862897,20627 -202409,COC(=O)c1c(NC(C)=O)sc(C(=O)N2CCOCC2)c1C,0,0.13164893,18859 -202412,O=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.23816885,11658 -202424,CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.12400958,19444 -202430,O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(C(=O)O)cc1,0,0.114750266,20174 -202443,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.0642909,22984 -202468,COc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1,0,0.17310026,15828 -202480,COc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c1,0,0.3584143,6717 -202485,COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1,0,0.38511142,5910 -202488,C=CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.2504643,10959 -202499,O=C(Nc1cccc(O)c1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.33657506,7382 -202520,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.0781331,22437 -202536,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCN1CCOCC1,0,0.5697326,2504 -202542,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOCC1,0,0.10025146,21196 -202543,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC,0,0.16549948,16372 -202567,CC(C)c1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1,0,0.27118626,9986 -202588,Cc1ccccc1N(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1ccncc1,0,0.1635485,16523 -202605,Cc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C)c1,0,0.09524464,21502 -202616,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1,0,0.30637392,8469 -202626,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1)c1cccnc1,0,0.16005589,16787 -202650,O=C(COc1ccc(Cl)cc1)N1CCN(C2CCCC2)CC1,0,0.16292611,16567 -202659,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.15178213,17384 -202663,O=C(NC1CCCC1)C(c1ccccn1)N(Cc1ccccc1F)C(=O)c1csnn1,0,0.12390134,19456 -202665,O=C(CN(CCc1ccccc1)C(=O)c1csnn1)NCc1ccc(F)cc1,0,0.12698202,19214 -202667,Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)c1,0,0.14124717,18189 -202688,O=C(NC1CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14021915,18251 -202700,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.16449513,16450 -202710,Cc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.1638611,16499 -202715,CCC1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.10691146,20743 -202729,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.08522496,22100 -202732,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1Cl,0,0.1570616,17001 -202741,O=C(c1cc(Br)ccc1Cl)N1CCN(c2ncccn2)CC1,0,0.26359653,10312 -202781,COc1ccccc1NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21,0,0.13626918,18527 -202801,COc1ccccc1NC(=O)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.11119833,20441 -202809,CCOc1ccccc1NC(=O)c1cnc(NS(=O)(=O)c2ccccc2)nc1,0,0.31696203,8057 -202813,CSc1nnc(CCNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.12872073,19089 -202822,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccn1,0,0.14915487,17586 -202856,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1,0,0.19781114,14076 -202857,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c1OC,0,0.05665793,23178 -202860,Cc1ccccc1C(=O)NCCNC(=O)c1ccco1,0,0.1466894,17805 -202873,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2nnc(C)s2)C1=O,0,0.32586268,7761 -202875,O=C(NC1CCCCCC1)c1ccc(Br)o1,0,0.14694816,17791 -202876,O=C(NCC(=O)N1CCOCC1)c1ccccc1,0,0.0652847,22955 -202883,Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1,0,0.17301948,15842 -202890,COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.15365,17237 -202897,CCCc1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.34453803,7131 -202899,CCc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.11197727,20382 -202914,Cc1ccccc1OCc1ccc(C(=O)N2CC(C)OC(C)C2)o1,0,0.19142397,14520 -202917,CCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,1,0.68515605,1239 -202933,Cn1c(=O)c(C(=O)NNC(=O)c2cccc(Cl)c2)c(O)c2ccccc21,1,0.3685504,6403 -202940,O=C(O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.10532268,20872 -202942,CCc1ccc(NC(=O)C(=O)NNC(=O)c2cccc(OC)c2)cc1,0,0.15660033,17027 -202950,O=C(NCCNC1CCCCC1)c1ccco1,0,0.16789688,16195 -202961,Cc1cc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc(C)c1C,0,0.7673958,607 -202973,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.1639622,16490 -202988,COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.18917279,14675 -202989,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1,0,0.05598409,23196 -203001,Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(O)c2)c2ccccc2)cc1,0,0.55028695,2767 -203017,Cc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1,0,0.18436445,15046 -203019,O=C(CSc1nncc2ccccc12)Nc1ccccc1,0,0.24627133,11203 -203035,COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1,0,0.11959791,19777 -203039,Cc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1,0,0.1951174,14263 -203047,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)c(OC)c1,0,0.20978115,13338 -203057,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)c(C)c1,0,0.07486786,22595 -203068,Cn1cccc1/C=N/NC(=O)c1cc2ccccc2cc1O,0,0.61178976,1957 -203070,CC(Cc1ccccc1)NC(=O)c1cc2ccccc2o1,0,0.30263534,8609 -203078,O=C(COc1ccc(Cl)cc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.15732355,16985 -203086,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2C)CC1,0,0.22371955,12463 -203097,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1c(Cl)cccc1Cl,0,0.221537,12589 -203102,CCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1045796,20923 -203128,COCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.09235313,21689 -203135,O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1cccnc1,0,0.25330928,10796 -203148,COc1ccccc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.42638665,4907 -203150,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.22236049,12536 -203155,O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.33388308,7472 -203160,O=C(NCCNC(=O)c1ccccc1F)c1ccccn1,0,0.13633718,18523 -203167,CC(c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccccn1,0,0.5514651,2743 -203170,COc1ccc(CN(CC(=O)NCCC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.05445796,23223 -203171,CC(C)CCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.054419793,23224 -203174,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.101002514,21160 -203185,COc1cc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc(OC)c1OC,0,0.13689564,18481 -203191,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1C,0,0.1509046,17455 -203200,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.081487164,22283 -203202,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.123920314,19454 -203211,CN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.059698258,23107 -203236,Cc1cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.16985911,16055 -203255,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccccc1,0,0.31207675,8239 -203260,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCOCC1,0,0.11602386,20066 -203261,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.17645526,15574 -203269,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)NC1CCCCCC1,0,0.22077736,12640 -203270,Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Br)CC(C)O2,0,0.21395436,13053 -203271,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCCCCC1)CCO2,0,0.110775016,20484 -203290,CCOc1ccccc1CNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.5142991,3318 -203295,COc1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.4881007,3742 -203303,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)c1,0,0.36298192,6575 -203320,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)c1,0,0.08272127,22223 -203351,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)cn1C,0,0.128671,19093 -203354,COc1ccc(OC)c(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.4787722,3903 -203376,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)cc1,0,0.52788055,3096 -203377,O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCOCC1,0,0.19420083,14319 -203378,C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.34072232,7244 -203380,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N4CCCCC4)ccc3c2=O)cc1,0,0.32487592,7799 -203381,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1,0,0.2486402,11061 -203382,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1,0,0.093308024,21624 -203385,CCC1CCCCN1CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.06559135,22953 -203392,COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.19359584,14364 -203394,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.1952995,14252 -203401,CCC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.12012787,19732 -203406,CC(C)c1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.30798385,8406 -203428,COc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc(OC)c1OC,0,0.33958974,7282 -203433,Cc1ccc(-n2nc(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2-n2cccc2)cc1,0,0.39187732,5734 -203436,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1,0,0.41927472,5061 -203439,Cc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.1934845,14375 -203444,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1,0,0.18757759,14800 -203465,COc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.09773484,21348 -203466,CN1CCN(CCCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.4643753,4171 -203467,COc1ccc(N2CCN(C(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1,0,0.4481951,4465 -203468,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(C)CC1,0,0.053526346,23244 -203469,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.060400423,23094 -203486,Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.31960446,7977 -203491,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.23019253,12092 -203495,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.17309037,15831 -203506,CC(CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.17226146,15892 -203510,Cc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.20003724,13930 -203512,COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.16558231,16364 -203523,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(OC)c1,0,0.4565862,4298 -203541,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.23152928,12030 -203555,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.10974676,20556 -203560,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.13706477,18467 -203574,Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.24610075,11213 -203597,Cc1ccccc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.38498837,5913 -203616,O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.18228658,15174 -203629,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(OC)cc2)c(C)n(C)c1C,0,0.1933983,14381 -203637,CCc1nc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2nc1CC,0,0.26912534,10074 -203659,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)ccc3c2=O)cc1,0,0.32952282,7622 -203669,COc1ccc(OC)c(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.05666277,23177 -203684,CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)c2ccccc2O1,0,0.17443638,15732 -203689,COc1ccccc1NC(=O)CCn1c(=O)c2cccn2c2ccccc21,0,0.39629328,5610 -203694,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1sccc1C,0,0.36535934,6486 -203736,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCCCC1,0,0.2926321,8999 -203744,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1,0,0.2641928,10282 -203754,O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.14189129,18152 -203759,CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.3479112,7017 -203782,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C)C2)c(C)n(C)c1C,0,0.20321462,13739 -203800,COCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C)C3)ccc2c1=O,0,0.066593684,22916 -203802,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.14145043,18174 -203826,Cc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2cc3sccc3n12,0,0.16352405,16524 -203835,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc21,0,0.28924182,9136 -203850,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccccc1,0,0.065122135,22962 -203862,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCC(C)N3CCCCCC3)c2)on1,0,0.21789213,12813 -203863,COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)CC1,0,0.4817916,3854 -203866,Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1,1,0.6467601,1576 -203877,COc1ccccc1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.32121828,7934 -203889,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)c1,0,0.21567357,12939 -203895,O=C(COc1nsnc1N1CCOCC1)Nc1ccc(Br)cc1,0,0.13908811,18328 -203896,Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.11139435,20423 -203898,O=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1,0,0.17951955,15384 -203900,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)c21,0,0.15895475,16853 -203903,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1989077,14007 -203910,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1,0,0.24902442,11046 -203922,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)cc3c(C(=O)O)c2C1,0,0.31745636,8042 -203934,CCOC(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1,0,0.08940907,21866 -203935,CC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.20982754,13333 -203936,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c(C)c1,0,0.18688306,14856 -203976,CCCCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.16625509,16314 -203978,COc1ccc(CNC(=O)CNC(=O)c2cccs2)c(OC)c1,0,0.09409686,21576 -203979,CCCCNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.07972878,22358 -203989,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(C)nc2s1,0,0.32565922,7772 -203990,Cc1ccccc1-c1nnc(CN2CCN(C(=O)c3ccco3)CC2)o1,0,0.1054827,20858 -203996,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Br)s3)c(=O)n2[nH]1,0,0.2332968,11925 -204004,CC1CN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.33229405,7524 -204007,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1,0,0.17607895,15601 -204020,CC1CC(C)CN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)C1,0,0.26252013,10368 -204027,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCCC3)ccc21,0,0.39903903,5546 -204048,COc1cc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1Cl,0,0.20634465,13579 -204050,CCOC(=O)N1CCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)CC1,0,0.102138914,21080 -204051,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)CC1,0,0.071956344,22725 -204058,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccccc21,0,0.09026962,21816 -204063,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)C1,0,0.11173455,20400 -204078,CCNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.42789125,4876 -204080,CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1,0,0.33365667,7480 -204089,COc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.26150364,10420 -204098,COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN1CCN(C)CC1,0,0.3158749,8099 -204100,CCCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccccc3C)o2)CC1,0,0.2538141,10775 -204119,Cc1ccc(C)c(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.28399527,9359 -204121,Cc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.21970971,12705 -204132,CC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(Cl)cc21,0,0.721846,931 -204142,CCc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.18221717,15179 -204165,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3ccc(C(C)C)cc3)sc2n1,0,0.31324324,8201 -204167,CCc1nn(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n12,0,0.16468666,16438 -204176,O=C(NCc1ccc(Cl)cc1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.5500933,2768 -204188,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1OC,0,0.18575816,14939 -204209,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1,0,0.89113873,89 -204216,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.61524206,1917 -204224,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(CC)CC3)cc2CC1C,0,0.12949914,19020 -204230,O=C(O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.07887904,22408 -204261,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.19450182,14300 -204262,CCC(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.20881955,13401 -204273,CCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.34095442,7236 -204278,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccc(C)cc1,0,0.2503517,10963 -204287,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)CC1,0,0.04701712,23331 -204288,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.07106487,22761 -204295,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1,0,0.58599705,2293 -204296,Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)(C)C)CC2)cc1,0,0.6742451,1323 -204305,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.20214742,13816 -204307,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.12726255,19197 -204313,Cc1cccc(C)c1OCC(=O)N/N=C/c1cccnc1,0,0.35003895,6953 -204317,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccccn2)cc1,0,0.39516735,5639 -204352,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.29473954,8916 -204353,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.51977974,3229 -204361,Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)o1,0,0.17353155,15802 -204362,O=C(c1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.12349171,19491 -204378,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.13871582,18355 -204381,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.10719644,20726 -204383,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl,0,0.1641666,16470 -204401,O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.5848511,2310 -204422,COc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15028363,17503 -204430,O=C(CNC(=O)c1ccc(Br)cc1)NC1=NCCS1,0,0.09925868,21259 -204446,CC(=O)c1cccc(NC(=O)CNC(=O)c2cc3ccccc3o2)c1,0,0.18238133,15169 -204465,O=C(NCc1ccccc1)C1CCCN(c2cnccn2)C1,0,0.29085964,9067 -204478,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.2790332,9605 -204483,COc1cccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)c1,0,0.11858433,19871 -204499,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CN1CCc2ccccc21,0,0.54036635,2913 -204502,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1,1,0.9498543,15 -204506,CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1,1,0.8077709,391 -204511,CN(C)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.19193232,14479 -204512,CCCN(CCC)Cc1c(C(=O)N/N=C/CCc2ccccc2)nnn1-c1nonc1N,0,0.36642516,6459 -204513,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N,0,0.38027602,6065 -204522,CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.0930009,21642 -204524,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.16507325,16402 -204551,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3cccnc3Oc3ccccc32)CC1,0,0.121433236,19649 -204565,COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1Cl,0,0.24878715,11054 -204572,COC(=O)c1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.31614944,8088 -204582,COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.28950062,9122 -204596,N#Cc1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1,0,0.19893673,14006 -204604,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.62135524,1865 -204612,O=C(O)CC/C(=N\Nc1ccc(Cl)cc1)c1cccs1,0,0.32290694,7868 -204619,CN(CCCS(=O)(=O)[O-])c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1,0,0.29578632,8881 -204642,COc1ccccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1,0,0.17399988,15765 -204648,O=C(C1CC(=O)N(c2ccc(Br)cc2)C1)N1CCCC1,0,0.123539634,19486 -204688,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1,0,0.16466793,16440 -204691,O=C(NCCc1cccc(F)c1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.12727009,19195 -204700,Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.18727614,14823 -204709,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.10866071,20622 -204712,Cc1ccc(OCc2cc(C(=O)NCCc3cccnc3)no2)cc1C,0,0.2722922,9942 -204728,Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)n1,0,0.36866444,6397 -204730,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.20849513,13423 -204734,O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.10165557,21118 -204736,Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)NCC2CCCO2)c1,0,0.15120003,17434 -204740,O=C(C1CCC(=O)N(C2CC2)C1)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1,0,0.1207457,19700 -204843,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.08144502,22287 -204863,COc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cc1,0,0.22555318,12357 -204868,COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.16102278,16720 -204879,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1,0,0.12089993,19692 -204904,CC(=O)c1ccc(OCc2cc(C(=O)NCCn3nc(C)cc3C)no2)cc1,0,0.1696545,16069 -204962,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.1872076,14829 -204982,CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.14657688,17810 -204983,COc1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)o1,0,0.21096292,13265 -204988,C#Cc1cccc(C(=O)N2CCCC(C(=O)c3ccc(OC)cc3C)C2)c1,0,0.2506076,10947 -204997,O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.2067429,13546 -205006,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC1,0,0.35280418,6867 -205009,COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCOCC2)no1,0,0.18605913,14917 -205017,O=C(c1ccco1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.19963418,13958 -205025,O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1Cl,0,0.20217831,13815 -205032,O=C(NCc1ccccc1Cl)c1cc2c(s1)CS(=O)(=O)C2,0,0.2630328,10340 -205042,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.10039095,21191 -205043,CCn1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1,0,0.27673137,9720 -205046,CCc1csc(CCNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)n1,0,0.14071283,18216 -205051,COCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.26245445,10375 -205077,O=C(NCCCc1ccccc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19003583,14624 -205090,Cc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.32594854,7757 -205094,CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)CCn3cncn3)C2)cc1,0,0.112685196,20325 -205095,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCN2Cc3ccccc3C2=O)c1,0,0.27970555,9564 -205120,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.3245489,7810 -205136,CCn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.3374428,7359 -205202,O=C(COc1ccccc1)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.34745392,7032 -205207,COc1ccccc1CN1CC(C(=O)NC2(c3ccccc3)CC2)CCC1=O,0,0.13908039,18330 -205209,CCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1cccs1,0,0.43330178,4774 -205239,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1OC,0,0.06964865,22809 -205251,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.25288934,10817 -205255,CC(C)c1nc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1,0,0.12041239,19714 -205265,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.1533581,17255 -205269,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.27387694,9862 -205285,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0,0.4683219,4101 -205289,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)c1,0,0.17842688,15453 -205294,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(OC)cc1,0,0.10198968,21087 -205310,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3ccc(C)cc3)cc2CC1C,0,0.18655777,14878 -205312,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3cccc(Cl)c3)cc2CC1C,0,0.13837026,18380 -205336,CCOc1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.1805393,15307 -205338,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.13913742,18326 -205349,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(C)CC3)CC2)cc1,1,0.14064257,18220 -205352,COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1OC,0,0.516352,3289 -205372,Cc1cccc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c1C,0,0.2664597,10187 -205414,CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.11185887,20390 -205420,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)Cc1ccccc1,0,0.18515913,14986 -205425,O=C(c1c(F)cccc1F)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.17577802,15617 -205427,CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.17177439,15921 -205433,Cc1cccc2sc(NC(=O)CSc3cn[nH]n3)nc12,0,0.34339166,7166 -205461,Cc1ccc(C)c(N2CC(C(=O)Nc3nccs3)CC2=O)c1,0,0.21891597,12758 -205463,O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.10524021,20879 -205468,O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3762865,6182 -205470,O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.23365456,11901 -205477,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)O2,0,0.124070145,19438 -205488,O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)c1)c1ccccc1,0,0.42176664,5018 -205524,CC(NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C)c1ccccc1,0,0.20416583,13697 -205530,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCOCC1,0,0.07999158,22346 -205537,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br,0,0.11136243,20426 -205541,COc1ccc(NC(=O)CN2CCC(NC(=O)c3ccco3)CC2)c([N+](=O)[O-])c1,0,0.09418343,21572 -205571,CCn1c(SC)nnc1C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.09819028,21318 -205573,Cc1ccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)cc1,0,0.24643117,11192 -205589,O=C(COc1ccc2ccccc2c1)Nc1cccnc1Cl,0,0.41600484,5134 -205597,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F)C1CC1,0,0.123512916,19487 -205600,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1,0,0.09487521,21531 -205603,CCn1c(C)nnc1SCC(=O)Nc1nccs1,0,0.122261114,19595 -205608,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1c(F)cccc1Cl,0,0.3386445,7314 -205649,CCCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.2842732,9347 -205654,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F,0,0.15968037,16805 -205669,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC2CCCO2)c(C)c1,0,0.07734074,22471 -205680,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.14887285,17619 -205698,CCn1c(SCC(=O)Nc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16274874,16582 -205718,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)ccc1O,0,0.14697966,17785 -205733,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.14116815,18193 -205750,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CCc4ccccc4)c3nc12,0,0.95904464,7 -205777,CC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1,0,0.102613285,21046 -205782,CCC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.35531607,6801 -205785,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.114104345,20224 -205797,CC(NC(=O)C(=O)NCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1,0,0.12294612,19528 -205810,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)c1,0,0.16902627,16114 -205847,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.09498403,21524 -205856,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.12877743,19083 -205864,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2C)cc1,0,0.1868217,14859 -205876,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)no1,0,0.053304225,23246 -205886,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2cccnc2)cc1,0,0.12842172,19111 -205901,COc1ccc(CNC(=O)C(c2cccc(C)c2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.17720608,15530 -205919,CCCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1,0,0.13071854,18931 -205920,CCOc1ccccc1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.099164784,21261 -205929,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccccc1,0,0.111709304,20402 -205930,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,0,0.11061851,20494 -205936,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.11943078,19789 -205941,CN1CCC(=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1,0,0.23612668,11764 -205951,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCc1ccc(F)cc1,0,0.5081118,3422 -205956,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(F)c2)o1,0,0.30953264,8350 -205960,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.09565625,21476 -205961,CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)c1=N)c1ccccc1,1,0.9542508,12 -205973,Cc1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.10085592,21170 -205976,CCn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.14153388,18170 -205996,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F,0,0.18634436,14903 -205997,O=S(=O)(NCc1cccnc1)c1ccc2ccccc2c1,0,0.3875305,5850 -205998,CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4cccc(C)c4)ccc3n2C)CC1,0,0.21982352,12699 -206013,CC(=O)Nc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.04520986,23351 -206014,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.06885444,22837 -206023,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1,0,0.09822023,21316 -206024,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,0,0.3866209,5872 -206039,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(/C)c1ccco1,0,0.1421841,18129 -206065,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.22781764,12220 -206066,Cc1cccc(OCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1,0,0.18487157,15011 -206083,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.12470985,19387 -206129,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(Cc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.14880547,17626 -206163,O=C(O)CC(NC(=O)c1ccco1)c1ccco1,0,0.13753247,18436 -206165,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.18198767,15200 -206166,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccco2)CC1,0,0.2779585,9650 -206174,O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1,0,0.17743964,15511 -206175,CCCC(C)c1nnc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)s1,0,0.1413889,18181 -206196,CCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)s1,0,0.25059283,10950 -206220,Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)c1,0,0.3394566,7287 -206233,COC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1,0,0.16015735,16779 -206243,O=C(NCCNC(=O)c1ccccn1)c1cccc(F)c1,0,0.11376707,20248 -206257,Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,0,0.08682552,22018 -206262,CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.16516317,16397 -206267,CC(C)C1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,0,0.072406426,22704 -206300,Cc1cccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c1,0,0.107875705,20685 -206324,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1,0,0.20442851,13685 -206326,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1OC,0,0.0935007,21614 -206344,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1,0,0.07560443,22555 -206345,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.07962174,22362 -206350,COc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.15799165,16930 -206359,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2CC2CCCO2)cc1,0,0.075492285,22565 -206361,COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(C)o1,0,0.53026485,3058 -206364,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1,0,0.24922173,11034 -206384,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11781221,19940 -206386,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.10665726,20762 -206418,O=C(NC1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccnc1,0,0.11278358,20312 -206441,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.14318039,18051 -206448,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccco2)cc1,0,0.15650219,17036 -206449,O=C(Nc1ccccc1Cl)c1ccc2nccnc2c1,0,0.34263217,7183 -206509,CN1CCCN(S(=O)(=O)c2ccccc2)CC1,0,0.1771916,15531 -206523,CCCCn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09592725,21460 -206529,Cc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.29610413,8872 -206542,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.08119643,22301 -206547,CC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.26319566,10330 -206548,COc1cc(-c2noc(CCC(=O)NC3CCCC3)n2)cc(OC)c1OC,0,0.19243899,14440 -206567,Cc1cccc(CN2CCN(C(C)C(=O)NC(C)c3ccccc3)CC2)c1,0,0.23703992,11713 -206585,Cn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.10752128,20707 -206626,COc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1,0,0.39252037,5714 -206629,CC(C)OCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.09102986,21762 -206651,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)c1,0,0.08804935,21948 -206659,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1,0,0.24452835,11303 -206667,COc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.21505605,12977 -206686,COc1ccc(NC(=O)NC2(C(=O)N3CCN(C)CC3)CCCCC2)cc1,0,0.14043283,18236 -206688,COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1,0,0.18415351,15058 -206694,CCN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.2226895,12520 -206703,CCOCCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.09227685,21695 -206716,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.19599114,14193 -206720,CC(=O)Nc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.23197095,12000 -206723,O=C(CCC(=O)n1ncc2ccccc21)NCc1ccc(F)cc1,0,0.114786796,20167 -206733,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1,0,0.2201707,12679 -206756,CCOc1ccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OC,0,0.2401196,11558 -206784,COc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.16401356,16483 -206786,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)cc1,0,0.3369675,7372 -206788,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.18872683,14707 -206791,CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.54102945,2897 -206792,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.3071715,8440 -206804,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,0,0.16001613,16790 -206809,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.12104357,19680 -206816,COc1ccc(CNC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.13298982,18764 -206867,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1-c1ccccc1,0,0.3397537,7278 -206871,O=C(COc1ccc2c(c1)OCO2)Nc1nccs1,0,0.11257638,20333 -206872,CCOCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.10674714,20753 -206876,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC,0,0.12418747,19428 -206916,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.12161688,19639 -206921,O=C1CCC[C@@H]2Cc3[nH]c4c(Cl)ccc(Cl)c4c3[C@@H]3CCN1[C@H]23,0,0.47139448,4036 -206931,COc1ccc(N2CCN(C(=O)CCCC(=O)c3ccccc3)CC2)cc1,0,0.2134521,13097 -206945,O=C(Cn1cccc1C(=O)c1ccccc1)NCCCc1ccccc1,0,0.16342849,16532 -206946,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1C,0,0.17569649,15623 -206957,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c2)on1,0,0.2537877,10777 -206986,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07344645,22667 -206988,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.12589747,19292 -206993,COc1ccc(OC)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.6066981,2017 -206998,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)cc1c32,0,0.22559394,12354 -207016,CCCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.14253081,18095 -207032,Cc1ccc(SCCN2CCC(C)CCC2=O)cc1,0,0.27356628,9878 -207053,Cc1ccc(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.587068,2276 -207061,COc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1,0,0.18857747,14720 -207072,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(O)cc1,0,0.2758897,9761 -207088,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1OC,0,0.047338467,23329 -207098,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.09068544,21787 -207108,CCC(C(=O)NCCCN1CCCCCC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.1836017,15088 -207124,CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1,0,0.2560952,10669 -207127,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1,0,0.16742085,16234 -207129,CC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.1583334,16900 -207135,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.21740085,12837 -207147,COc1ccccc1NC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.21883456,12764 -207152,CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N12,0,0.549786,2773 -207161,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)ccc3OC)c3ccccc3c2=O)cc1,0,0.36972618,6363 -207172,CCc1nc2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2nc1CC,0,0.5786016,2380 -207187,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.24597237,11221 -207188,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.2158796,12925 -207214,O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19331157,14386 -207215,CCN(Cc1ccccc1)S(=O)(=O)c1cn(C)cn1,0,0.2288514,12170 -207219,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC)CC1,0,0.49371728,3646 -207220,CCOc1ccccc1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)O,0,0.14392,18005 -207229,O=C(c1cccs1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.14147095,18172 -207231,COc1ccc(C(CNC(=O)COc2ccccc2OC)N2CCCCC2)cc1,0,0.17756195,15500 -207237,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1OC,0,0.08217335,22248 -207238,COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1OC,0,0.17610672,15595 -207241,COc1cccc(CNC(=O)c2cccc(NC(=O)C3=C(C)OCCS3)c2)c1,0,0.36346325,6558 -207253,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.14917432,17585 -207257,Cc1ccc2c(c1)N(CCC(=O)NCCCN1CCCC1)C(=O)CO2,0,0.07599342,22529 -207281,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(F)cc2F)c2ccc(F)cc2)cc1,0,0.55830187,2637 -207284,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.0950923,21514 -207299,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)CC1,0,0.21572734,12935 -207301,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.23304066,11933 -207311,COc1ccc(CNC(=O)OCc2nccnc2C(=O)Nc2ccc(Br)cn2)cc1,0,0.39489308,5649 -207317,COc1ccccc1CNC(=O)OCc1nccnc1C(=O)Nc1ccc(Br)cn1,0,0.33344364,7486 -207331,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN2CCCC2C1,0,0.4655817,4149 -207365,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.17061524,15982 -207368,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1=O,0,0.22281304,12515 -207379,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.15041383,17495 -207384,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1OC,0,0.096215725,21445 -207394,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.06786619,22872 -207396,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.0679227,22869 -207397,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.0760276,22527 -207413,COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)cc2C)cc1,0,0.5944692,2178 -207414,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)C1,0,0.13090147,18923 -207451,COc1cccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.10806606,20667 -207452,O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.13282198,18781 -207466,CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.22983395,12115 -207474,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.77160394,583 -207495,CCOc1ccccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C,0,0.1742785,15742 -207498,CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(OC)ccc43)c2=O)CC1,0,0.13154818,18871 -207500,COc1cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc(OC)c1OC,0,0.14819236,17677 -207501,COc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.15567479,17103 -207510,CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1OCC,0,0.55444723,2695 -207525,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)C)ccc21,0,0.12585221,19298 -207542,CCN(CCN(C)C)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1,0,0.46924582,4080 -207545,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.13741906,18442 -207559,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.4465378,4512 -207578,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1,0,0.18467465,15026 -207593,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.08907325,21885 -207597,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.07821145,22433 -207598,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O,0,0.11639091,20040 -207602,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1ccccc1Cl,0,0.119132616,19819 -207615,CC(C)N(CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1,0,0.21922386,12744 -207619,COc1cc(Cl)c(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c(OC)c1,0,0.21262431,13152 -207623,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.25563967,10693 -207638,CCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.13433376,18671 -207652,CN1C(C(=O)Nc2ccc(F)cc2F)=CC(c2ccco2)=NS1(=O)=O,0,0.20815322,13446 -207660,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCCCC3)cc21,0,0.36380744,6542 -207663,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OC)cccc34)c2)CC1,0,0.45565963,4321 -207671,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)o2)cc1,0,0.11084331,20474 -207701,Cc1cc2c(cc1S(=O)(=O)Nc1ccc(F)cc1)n(C)c(=O)c(=O)n2C,0,0.19683711,14133 -207705,CCc1nn(C(C)C(=O)NCc2cccc(OC)c2)c(=O)c2cc3occc3n12,0,0.13088751,18924 -207727,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.18323146,15104 -207729,CC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.21737562,12839 -207733,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1,0,0.5560792,2670 -207736,COc1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCOCC4)c4ccccc34)CC2)cc1,0,0.10955267,20566 -207756,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21,0,0.2886002,9170 -207782,Cc1nn(CC(=O)NCc2cccc(F)c2)c(=O)c2cccn12,0,0.12198784,19613 -207783,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)cc1OC,0,0.15430681,17193 -207809,CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccco4)cc3)nc2s1,0,0.36488593,6504 -207816,O=C(NCc1ccccc1Cl)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.5138218,3325 -207827,COc1ccccc1CNC(=O)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.15086202,17460 -207839,CCc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1,0,0.19903024,13998 -207852,Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.13289346,18773 -207857,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCCCC3C)c(=O)c21,0,0.1549038,17152 -207858,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCC(C)CC3)c(=O)c21,0,0.09239754,21687 -207868,Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)NCCOc1ccccc1,0,0.24658927,11182 -207871,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,0,0.104231864,20948 -207904,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)c1,0,0.18488207,15009 -207906,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1,0,0.21324977,13120 -207911,O=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1,0,0.3635611,6552 -207928,Cc1nn(CC(=O)N2CCC(N3CCCCC3)CC2)c(=O)c2c1sc1ccccc12,0,0.23967257,11576 -207930,CC(NC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1ccccc1,0,0.1490393,17601 -207933,C/C(=N\NC(=O)CNC(=O)c1ccco1)c1ccc(Br)cc1,0,0.13163257,18860 -207967,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(Cl)ccc21)NCC1CCCO1,0,0.26806086,10122 -207971,CCCNC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.072015196,22719 -207974,CC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.23064423,12074 -207975,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.1310002,18912 -207993,COc1ccccc1CNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.26327932,10324 -208004,Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.12582909,19300 -208006,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.13027734,18965 -208007,O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)NCc1ccco1,0,0.100019045,21209 -208010,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c2cc(C)ccc2O1,0,0.17586106,15611 -208039,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccc3)CC1)CCO2,0,0.16857827,16159 -208042,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C,0,0.19487986,14273 -208043,CN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.06836013,22859 -208045,O=C(CCC(=O)N1CCOc2ccccc21)NCCc1ccccc1,0,0.105813116,20835 -208046,Cc1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)c(Cl)c1,0,0.20728381,13508 -208064,CCN(CC)c1ccc(C=NCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.62276196,1845 -208068,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.2520827,10863 -208080,CCc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)cc1,0,0.35525435,6803 -208097,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1,0,0.1691945,16100 -208103,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.13650978,18517 -208119,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1Cl,0,0.24828883,11078 -208122,COc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1,0,0.17878655,15431 -208127,CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC(C)O1,0,0.44045767,4637 -208139,Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12,1,0.7462398,760 -208147,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1,0,0.6668954,1388 -208150,CCCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,0,0.09809103,21324 -208151,COc1ccc(CN2C[C@H](C)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.12311734,19515 -208155,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1C,0,0.5277836,3100 -208156,CCOC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.23935626,11596 -208171,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12938394,19030 -208190,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1,0,0.07383476,22647 -208192,CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.05644019,23184 -208200,CCN1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.08302035,22208 -208225,COC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.08704047,22003 -208233,Cc1nnc(N2CCCC(C(=O)NCc3ccccc3F)C2)c2nn(-c3ccccc3)c(C)c12,0,0.68409896,1247 -208238,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3OC)cc21,0,0.35608417,6776 -208241,CCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.2258414,12341 -208242,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1OCC,0,0.08234392,22240 -208267,COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2)c1,0,0.29919916,8760 -208271,COc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.26302332,10343 -208285,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1OC,0,0.13657148,18512 -208288,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)on1,1,0.33386478,7474 -208304,Cc1cc2c(cc1S(=O)(=O)NCc1ccc(Cl)cc1)OCC(=O)N2,0,0.26644027,10189 -208309,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.0618951,23058 -208314,CC(C)CC1Nc2ccc(C(=O)NCCCN3CCCCC3C)cc2NC1=O,0,0.16185465,16657 -208322,CCOc1ccc(-n2nc(C(=O)NC3CCCCC3)c3ccccc3c2=O)cc1,0,0.36227113,6598 -208330,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCCc1ccccc1,0,0.2069868,13528 -208340,CCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccc(Br)cc21,0,0.52477646,3147 -208358,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccco4)CC3)cc2CC1C,0,0.13204801,18831 -208388,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11989164,19750 -208408,Cc1ccc(C(=O)NC(=O)CSc2nncn2C)cc1,0,0.11789237,19934 -208409,CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O,0,0.100808494,21172 -208418,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3cccc(C)c3)cc2CC1C,0,0.08620193,22046 -208432,O=C1CCN(CCc2ccccc2)CCN1[C@H](CO)Cc1ccccc1,0,0.34130284,7229 -208456,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.27663302,9723 -208457,COc1ccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,0,0.16558993,16362 -208466,CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21,0,0.14576812,17871 -208471,Cn1nc(C(=O)NCc2ccccc2Cl)c2c1-c1ccccc1S(=O)(=O)C2,0,0.27482232,9809 -208476,COc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.11647558,20029 -208488,Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1,1,0.82980746,284 -208489,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2CC,0,0.37858015,6112 -208490,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.11168675,20406 -208495,CC1CC(C)CN(C(=O)CNS(=O)(=O)c2cccs2)C1,0,0.08017629,22334 -208521,COc1cccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)c1OC,0,0.083732724,22171 -208522,O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.13839109,18379 -208531,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1,0,0.20571801,13610 -208539,Cc1cccc(CN2CCC(CNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)CC2)c1,0,0.1857855,14935 -208554,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCN3CCOCC3)cc12,0,0.56647855,2545 -208557,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1O,0,0.64514214,1595 -208560,CN(Cc1ccccc1)C(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.17755401,15503 -208589,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)n1,0,0.66623443,1395 -208592,Cc1ccc(C)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.40108287,5496 -208595,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1,0,0.09391626,21588 -208597,CC1CCCCN1CCCNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.14524172,17905 -208617,COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.30160493,8648 -208628,Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.25054923,10954 -208634,COc1ccccc1NC(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1,0,0.13284709,18776 -208646,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)o1,0,0.07906186,22398 -208660,COc1ccc(C(=O)Nc2ccnn2C2CCN(CC3CC=CCC3)CC2)cc1,0,0.16380902,16501 -208670,COCCCC1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.09038252,21808 -208677,COc1ccccc1OCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.17809002,15473 -208687,COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1,0,0.23666097,11732 -208700,COc1ccccc1CN1CC(C(=O)NCc2nc3ccccc3n2C)CCC1=O,0,0.15005572,17526 -208720,COc1ccc(-c2nc(CN3CCC(C(=O)NC4CC4)CC3)c(C)o2)cc1OC,0,0.17896914,15419 -208725,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CCCC1,0,0.15265277,17322 -208737,O=C1CCCCN1CC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.09154008,21730 -208748,CCCCc1nc2cc(C(=O)NCCc3c(C)n[nH]c3C)ccc2o1,0,0.22288688,12513 -208793,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1,0,0.1666406,16285 -208807,CCc1nnc(SCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)o1,0,0.104908824,20904 -208835,CC1CN(C(=O)CCC(=O)NCCc2ccccc2)c2ccccc2O1,0,0.09338422,21621 -208840,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ocnc2C)cc1,0,0.3125093,8225 -208847,COc1cc(C)ccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.2055467,13623 -208886,O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.52752316,3104 -208890,CN(c1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17593595,15607 -208891,Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)OCCO2,1,0.35012388,6949 -208892,COCc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)o1,0,0.19306387,14400 -208893,COc1ccccc1CN1CC(C(=O)NC2CCOCC2)CCC1=O,0,0.078678064,22417 -208911,CC1CN(c2ccccc2)CCN1C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.33330286,7493 -208918,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1,0,0.4846154,3810 -208921,Cn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.25103346,10930 -208934,CC(C)Cc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)on1,0,0.20786393,13472 -208942,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccccc1F,0,0.28702426,9232 -208943,Cc1cccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C,0,0.17007095,16034 -208950,COc1ccccc1N(CC(=O)NC1CC2CCC1C2)S(=O)(=O)c1ccc(C)cc1,0,0.19977568,13947 -208965,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OC,0,0.37482944,6213 -208973,CCN1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.10873498,20618 -208975,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCOCC2)c(C)o1,0,0.09205484,21703 -208983,COc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.2029806,13755 -208990,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.108755514,20617 -209000,O=C(COc1ccccc1Cl)NC1CC1,0,0.13099824,18913 -209012,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(Cl)c1,0,0.11017515,20532 -209021,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1,0,0.28581977,9284 -209041,O=C(C1CCCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)C1)N1CCCC1,0,0.15910122,16848 -209044,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.1758295,15614 -209045,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.24981864,10991 -209049,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCN1CCOCC1,0,0.105736665,20839 -209062,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1,1,0.5150083,3312 -209065,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1C,0,0.107739754,20694 -209070,O=C(Cc1ccccc1)OCC(=O)c1ccccc1,0,0.16699807,16266 -209077,COc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCC3=O)C2)CC1,0,0.085810825,22067 -209082,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nccn1CC,0,0.074327946,22621 -209085,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.27143857,9975 -209086,COc1cc(SC)ccc1C(=O)Nc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1,0,0.21328038,13118 -209115,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.027934039,23423 -209119,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1Cl,0,0.13044462,18952 -209138,C=CCn1c(NC(=O)c2ccco2)nc2ccccc21,0,0.27046522,10028 -209139,CCCOC1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1,0,0.13149428,18876 -209155,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2csnn2)c1,0,0.3936721,5678 -209178,CC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O,0,0.34637997,7070 -209184,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1,0,0.41962293,5057 -209202,Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1,0,0.111094445,20451 -209205,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCOCC1,0,0.17962664,15378 -209213,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1,0,0.25409365,10758 -209224,O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1,0,0.1600536,16788 -209231,Cc1cc(C)c(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.2376086,11684 -209241,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3C)c3ccccc23)C1=O,0,0.36559907,6478 -209252,Cc1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)n1,0,0.2788905,9612 -209253,CSc1ccccc1OCc1cc(C(=O)NCCn2ccnc2C)no1,0,0.16713716,16255 -209258,Cc1nn(C)c(Cl)c1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.24883789,11050 -209282,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.07394388,22641 -209288,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n[nH]1,0,0.12798044,19145 -209296,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1OC,0,0.083209656,22200 -209311,COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.1787779,15433 -209312,O=C(NCCCNC(=O)c1ccccn1)c1ccc(Br)cc1,0,0.15477917,17160 -209315,O=C(NC1CCCC1)c1cc2cc(Br)ccc2o1,0,0.23092276,12062 -209316,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.815797,360 -209360,CCn1ccc(C(=O)Nc2ncc(C)s2)n1,0,0.28203773,9442 -209366,COCC1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.39308313,5700 -209368,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cnccn2)cc1,0,0.07962993,22361 -209380,COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1O,0,0.33436057,7456 -209386,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3c(C)noc3C)C2)CC1,0,0.23842351,11645 -209403,Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1,0,0.30329865,8590 -209412,Cc1c(C(=O)N(C)CCc2cnn(C)c2)oc2c(F)cccc12,0,0.3031663,8594 -209447,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccccn3)C2)CC1,0,0.12364172,19478 -209451,Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cn1,0,0.11395638,20236 -209452,COc1cccc(CN2CC(C(=O)NCCSc3nnnn3C)CCC2=O)c1,0,0.09440982,21563 -209453,CC(C)N=C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.3193932,7982 -209454,CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.1373041,18448 -209467,COc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.15293133,17297 -209483,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCCC1,0,0.16483063,16421 -209496,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3occc3C)cc2)n1,0,0.16562714,16360 -209513,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.24924545,11031 -209515,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,0,0.11818731,19907 -209522,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.21650909,12885 -209532,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.18835235,14738 -209535,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cs1,0,0.27499703,9799 -209546,COc1ccc(OCc2cc(C(=O)N(C)Cc3cnccn3)no2)c(Cl)c1,0,0.32682905,7718 -209550,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)nc12,0,0.28131953,9480 -209551,Cc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)n[nH]1,0,0.26067588,10463 -209553,COc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)o2)cc1,0,0.09968578,21227 -209563,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCCc1ccccc1Cl,1,0.114554316,20188 -209571,O=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.081290856,22297 -209577,COc1cccc(CN2CC(C(=O)NCCCn3ccnc3C)CCC2=O)c1,0,0.08174187,22270 -209624,CCC1COCCS(=O)(=O)N1Cc1ccc(F)cc1,0,0.1332821,18746 -209629,O=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1,0,0.116614826,20018 -209665,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.15688033,17012 -209666,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)OCC,0,0.103056975,21014 -209692,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1,1,0.88208425,109 -209695,O=C(N/N=C/c1ccccn1)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.36690372,6448 -209707,COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)NC1c1ccc(O)cc1,0,0.25142595,10910 -209709,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21)OCC,0,0.15447837,17180 -209714,O=C(NC(=S)Nc1cccnc1Cl)c1ccc(F)cc1,0,0.24659379,11180 -209715,CC(=O)c1cccc(NC(=O)c2cc(-c3cccs3)on2)c1,0,0.56738657,2527 -209720,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccco1,0,0.32697684,7713 -209731,O=C1CCCN2N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)SC2=N1,1,0.18986776,14633 -209743,Cc1ccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1,0,0.6878037,1217 -209762,O=C(NCc1ccncc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.19309773,14395 -209772,Cc1cccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c1C,0,0.20908195,13382 -209797,Cc1ccc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1,0,0.08356365,22180 -209798,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1cc(C)ccc1C,0,0.101197675,21145 -209800,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(C(C)(C)C)cc1,1,0.32904354,7638 -209806,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O,0,0.12634194,19262 -209817,O=C(COc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1,0,0.110531256,20499 -209832,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])cc1C,0,0.08945246,21862 -209845,Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.33749473,7356 -209862,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.1297329,18997 -209864,COc1ccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1,0,0.07577939,22541 -209870,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1c[nH]c2ccccc12,0,0.15484008,17156 -209894,Cc1ccc(C)c(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.14057204,18225 -209911,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1,1,0.517857,3268 -209919,Cc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.16909595,16106 -209924,O=C(O)C[C@@H](CNC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1,0,0.18868497,14713 -209938,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cnccn3)n2C)c1,0,0.08752594,21980 -209941,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(F)c(Cl)c1,0,0.17757493,15497 -209956,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2,0,0.64304477,1622 -209994,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1nccs1,0,0.099633195,21231 -210000,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCN1CCOCC1,0,0.21554881,12948 -210007,COc1ccc(CCNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.14975294,17552 -210008,O=C1CN(C(=O)NCCC(=O)NC2CCCCC2)c2ccccc2N1,0,0.054159716,23230 -210019,CCN(C(=O)CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)C1CCS(=O)(=O)C1,0,0.52528054,3139 -210025,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1,0,0.1234533,19496 -210027,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC1CCS(=O)(=O)C1,0,0.33861306,7317 -210028,CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2O1,0,0.10565616,20845 -210037,CCn1ccc(C(=O)N2CCN(c3ncccn3)CC2)n1,0,0.14538826,17894 -210038,COC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.1313834,18882 -210051,Cc1nn(C)cc1S(=O)(=O)N1CCCCC1C,0,0.17870177,15437 -210055,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)cc1Cl,0,0.19551189,14236 -210060,COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O,0,0.5462253,2825 -210070,O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O,0,0.7078474,1052 -210078,O=[N+]([O-])c1cccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.35910988,6694 -210083,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(F)cc1,0,0.11001937,20544 -210095,Cn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)CCCC3,0,0.21468659,12998 -210096,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCCC3=O)c12,0,0.067283295,22898 -210110,CC(C)c1ccc(OCC(=O)NC2CCCC2)cc1,0,0.22928263,12151 -210115,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1OC,0,0.08396932,22161 -210118,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1,0,0.27562967,9771 -210138,Cc1nnc(SCC(=O)NC2CCCCCC2)n1C,0,0.085990205,22056 -210143,CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1,0,0.078998506,22400 -210160,C=CCn1c(C)nnc1SCC(=O)NC1CCCCC1,0,0.11788858,19936 -210185,CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2,0,0.2270688,12268 -210188,COc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.09988354,21214 -210200,Cn1ncc(Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.16600347,16330 -210213,Cc1cc(C)n(CC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)n1,0,0.17237552,15883 -210214,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(O)c(Cl)c1,0,0.1795191,15385 -210227,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.1626029,16593 -210229,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.4405787,4635 -210240,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Br)cc2)cc1,0,0.23166746,12017 -210241,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl,0,0.34238678,7191 -210247,Cc1cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl,0,0.5433184,2860 -210249,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1,1,0.8029667,415 -210253,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.11797546,19926 -210254,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.19482328,14277 -210257,CC(=O)c1sc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)nc1C,0,0.6389293,1657 -210261,O=C(NC(=S)Nc1ccccc1Br)C1CCCC1,0,0.22136933,12600 -210273,COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccccc1Cl,0,0.7041198,1079 -210280,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1,0,0.1529745,17293 -210283,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.38287902,5991 -210288,O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24315754,11371 -210305,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.19039571,14593 -210306,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCO2,1,0.22187072,12565 -210310,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)o1,0,0.22206259,12552 -210316,O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1,0,0.40917894,5286 -210318,CCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.32755092,7693 -210322,COC(=O)c1sc(NC(=O)c2cc(C)on2)nc1C,0,0.549876,2771 -210343,CC(=O)c1ccc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)cc1,0,0.45860398,4268 -210344,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11278574,20311 -210347,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.3504134,6945 -210356,CC1CCN(S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)CC1,0,0.11451467,20190 -210359,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1c(F)cccc1Cl,0,0.06867961,22845 -210406,CS(=O)(=O)N1CCC(C(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.08269047,22225 -210410,COc1ccc(C2N(C(C)=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22916643,12156 -210416,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.26302433,10342 -210423,COc1cc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC,0,0.6359947,1694 -210428,Cc1ccccc1NC(=S)NC(=O)COc1ccccc1C,0,0.2562669,10658 -210444,CC(C)(O)CCC(C)(C)O,0,0.25170004,10891 -210457,CC12CCC(CC1=O)C2(C)C,0,0.20758416,13489 -210467,CCn1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)cn1,0,0.2125657,13158 -210470,CC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1,0,0.17706645,15542 -210480,CSc1ccccc1NS(=O)(=O)c1cccc2nonc12,0,0.23956013,11582 -210499,CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.09893757,21276 -210514,O=C(CCc1nc(-c2ccccc2Cl)no1)NC1CCCC1,0,0.107734665,20695 -210528,COc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06744067,22890 -210581,Cc1csc(NC(=O)CSc2nccn2C)n1,0,0.1216187,19638 -210596,O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17321579,15822 -210612,O=S(=O)(Nc1ccon1)c1cc(Cl)ccc1Cl,0,0.37721553,6154 -210620,C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.095478594,21486 -210642,CC(Oc1cccc(Br)c1)C(=O)N1CCCN(C)CC1,0,0.13523749,18611 -210644,O=C(Nc1ccnn1C1CCN(C(=O)Cc2cccc(Cl)c2)CC1)C1CC1,0,0.09452634,21555 -210654,COc1cccc(C(=O)NCC2CCCN(C(=O)c3ccc(C=O)cc3)C2)c1OC,0,0.27204886,9952 -210656,COc1cccc(OCc2cc(C(=O)N3CCN(C(C)=O)CC3)no2)c1,0,0.16209331,16637 -210664,O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCCC1,0,0.4576844,4288 -210665,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.13826644,18388 -210666,O=C(NCCc1cccc(F)c1)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.1521463,17361 -210677,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)n(C)n1,0,0.14954627,17566 -210705,O=C(c1ccsc1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.18143897,15255 -210736,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1C,0,0.05282825,23257 -210739,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09262805,21672 -210742,CCC(=O)C1CCCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1,0,0.12060899,19705 -210754,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1OC,0,0.17190135,15915 -210755,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.11647468,20030 -210756,COc1ccc2oc(C(=O)OCC(=O)NC(=O)c3ccccc3)c(C)c2c1,0,0.33033842,7596 -210763,CCC(O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.123110935,19516 -210777,Cc1cccc(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.10694889,20742 -210783,O=C(CSc1n[nH]c(-c2cccs2)n1)NC1CCS(=O)(=O)C1,0,0.055195205,23213 -210802,Cc1cc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1,0,0.12329657,19508 -210833,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)o1,0,0.10159062,21122 -210857,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCCn1ccnc1,0,0.09252962,21677 -210859,COc1ccc(OC)c(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)c1,0,0.18735723,14818 -210888,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2cc(OC)ccc2OC)CC1,1,0.34328234,7168 -210889,CC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.035177417,23409 -210898,COc1cc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(OC)c1OC,0,0.1653236,16389 -210899,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1,0,0.4177368,5099 -210903,CCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.072394624,22705 -210915,C/C(=N/NC(=O)CNC(=O)/C=C/c1ccccc1)c1ccco1,0,0.13690694,18479 -210921,COc1ccc(NC(=O)CSc2nnc(C)c3ccccc23)cc1,0,0.22892146,12168 -210924,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nn(C)cc1[N+](=O)[O-],0,0.59225404,2207 -210926,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.50768226,3429 -210928,COc1ccccc1NC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S,0,0.57485783,2438 -210935,COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)C1COc2ccccc2O1,0,0.3355882,7421 -210952,Cc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(C)cc2)cc1,0,0.28252512,9416 -210964,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1,0,0.90391034,70 -210968,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1,0,0.44287497,4594 -210990,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1-c1ccccc1,0,0.30810088,8402 -210992,COCc1c(C(=O)N/N=C(/C)c2ccc(OCc3ccccc3)cc2)nnn1-c1nonc1N,0,0.475764,3955 -210993,CN1CCN(Cc2c(C(=O)N/N=C/c3cccc(Br)c3)nnn2-c2nonc2N)CC1,0,0.38363037,5966 -211001,C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O,0,0.42145482,5024 -211013,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCc2ccncc2)cc1,0,0.108636476,20625 -211023,CCn1nc(C(=O)NCC(c2cccs2)N2CCOCC2)c2ccccc2c1=O,0,0.14872539,17637 -211025,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)cc1OC,0,0.18607269,14916 -211026,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)no1,0,0.12261634,19562 -211034,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1,0,0.6404933,1644 -211039,CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.23138128,12041 -211046,O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1,0,0.20070577,13888 -211049,Cn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1,0,0.16543676,16378 -211052,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.20521303,13635 -211054,O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(F)cc1,0,0.15147969,17413 -211057,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,0,0.19818683,14053 -211066,CCCCCCCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.40049675,5515 -211069,O=S(=O)(c1ccccc1)C1(C2CC(c3ccccc3)=NO2)CC(O)C1,0,0.40195793,5474 -211079,CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)[nH]c1=O,0,0.42633662,4910 -211107,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.29429153,8932 -211133,O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.21403594,13045 -211139,COc1cc(C(=O)COC(=O)c2cnc(C)cn2)ccc1OC(F)F,0,0.17638126,15579 -211141,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC,0,0.18176,15223 -211146,Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)nc1,0,0.5774712,2402 -211160,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.13826989,18387 -211163,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.19597319,14194 -211164,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1,0,0.25692537,10629 -211171,Cc1ccc(NC(=O)CSCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.1434962,18030 -211180,O=C(COC(=O)c1cccc(O)c1)NC(=O)Cc1ccccc1,0,0.13707052,18466 -211195,CN(Cc1ccon1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.40469286,5397 -211199,O=C1CCC(C(=O)N2CCCC2)CN1CCc1cccc(F)c1,0,0.084279835,22147 -211220,COc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl,0,0.07333126,22672 -211221,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1NCCO,0,0.38690028,5865 -211224,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.27959755,9570 -211232,CC12CCC(=O)N1C(C(=O)Nc1ccc(F)cc1)CS2,0,0.10863227,20626 -211247,CCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC,0,0.1752465,15662 -211252,COc1cccc(CNC(=O)CCNC(=O)c2ccccc2OC)c1,0,0.10355618,20987 -211253,O=C(NNC(=O)c1ccccc1F)c1ccc2nc[nH]c2c1,0,0.14059325,18224 -211261,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.13376927,18710 -211281,Cc1nnc(NC(=O)c2oc3ccccc3c2C)s1,0,0.27628395,9738 -211292,N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.14030945,18242 -211295,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.051578548,23277 -211330,C=CCOc1ccccc1CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.107091345,20733 -211331,O=C(Nc1ccnn1C1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCC1,0,0.2334462,11913 -211344,COc1cc(C(=O)N2C[C@@H]3CCC[C@H]2C3)ccc1OC1CCN(C(C)=O)CC1,0,0.09102794,21763 -211345,COc1ccccc1CN1CC(C(=O)N(C)CCOc2ccccc2)CCC1=O,0,0.08226856,22245 -211349,COC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.37038857,6341 -211358,O=C(CCC(=O)N1CCOCC1)NCCc1ccc(Cl)cc1Cl,0,0.098945096,21275 -211360,CC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.10328398,21006 -211378,CC(C)c1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.07215058,22714 -211400,CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.110178724,20531 -211424,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccoc2)C1,0,0.21909326,12753 -211425,O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.038052324,23396 -211437,O=C(Cc1cccc2ccccc12)NCC(=O)Nc1ccccc1F,0,0.13169353,18856 -211438,CC(OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NCc1ccccc1,0,0.11376931,20247 -211447,CN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.11838648,19890 -211452,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)C1CCOCC1,0,0.09067642,21788 -211454,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(F)c1,0,0.08000251,22345 -211474,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.11090358,20467 -211498,COc1ccccc1CN1CC(C(=O)NCCN2CCOC2=O)CCC1=O,0,0.07345793,22666 -211502,COc1cc(C)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.33424202,7460 -211533,CC1CN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.09214618,21699 -211538,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.0818017,22265 -211543,CC(=O)C1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.1330284,18762 -211544,O=C(NCc1ccccc1Cl)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.09069586,21783 -211557,Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.20563987,13617 -211569,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.11285674,20308 -211571,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.37423134,6234 -211588,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC,0,0.30633578,8473 -211593,CC(C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.0748207,22596 -211605,CCCc1cc(C(=O)N2CCCC(Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1,0,0.18066642,15293 -211616,Cc1cccnc1CCNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.12115756,19668 -211617,O=C(NC1CCOCC1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.09796575,21333 -211626,Cn1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c2ccccc21,0,0.27688628,9708 -211665,O=C1CN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CCN1,0,0.34278396,7179 -211673,COc1cccc(CN2CC(C(=O)N(C)CC3CCOCC3)CCC2=O)c1,0,0.10088418,21166 -211678,O=C(c1ccnc(Cl)c1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.18628883,14906 -211759,CC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1,0,0.51145107,3358 -211773,CCCC(C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1,0,0.17145841,15938 -211779,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.12455265,19399 -211788,COCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.06779355,22878 -211796,CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.19648136,14166 -211805,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)c1,0,0.53773856,2955 -211811,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl,0,0.23999164,11565 -211833,CCOC(=O)N1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.19728583,14102 -211838,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O,0,0.10284708,21032 -211858,O=C(NCC1CCCO1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.36024433,6654 -211866,CSCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.055828862,23201 -211876,O=C(NNC(=O)C1CCC1)c1ccc(Cl)cc1,0,0.069399625,22820 -211877,CCCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10723442,20722 -211878,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)C2CCCCC2)cc1,0,0.07500244,22590 -211898,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1,0,0.12200141,19612 -211905,Cc1ccc(-c2nnc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n2N)cc1,0,0.06455684,22976 -211911,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)cc1,0,0.13098952,18914 -211921,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nncs1,0,0.07199755,22721 -211934,CC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.12243684,19578 -211945,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2c(CC)noc2C)C1,0,0.21740697,12836 -211949,COCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.09411371,21574 -211955,CS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.19594952,14200 -211958,CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n(C)n1,0,0.15338853,17251 -211972,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,0,0.13506275,18620 -211979,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ccon3)cc2)CC1,0,0.048171084,23319 -211998,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CCOC1,0,0.13471349,18640 -212023,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCC2=O)cc1,0,0.10830412,20648 -212031,COCC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.09287231,21657 -212039,COCC1CCCN(C(=O)c2cc(COc3cccc4cccnc34)on2)C1,0,0.33202752,7532 -212040,COc1ccccc1CN1CC(C(=O)N2CCCCCCC2)CCC1=O,0,0.08877697,21908 -212051,COc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.1487719,17631 -212073,O=C(CCc1ccncc1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.23324215,11927 -212101,COCC(C)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.106277056,20794 -212103,Cc1csc(C(C)NC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1,0,0.33603036,7408 -212121,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)C1CCOCC1,0,0.07234319,22709 -212129,O=C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CN1CC1CCCCC1,0,0.10564228,20847 -212148,COc1cccc(CN2CCNC(=O)C2CC(=O)NCC(C)(C)N2CCOCC2)c1OC,0,0.051900823,23270 -212161,O=C(CCC1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1,0,0.11933743,19798 -212167,O=C1CCC(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)=NN1,0,0.2300758,12102 -212214,CCN1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.24180546,11453 -212224,Cc1ncoc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.13565992,18574 -212225,Cc1ccc(NC2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C,0,0.5070668,3443 -212234,Cc1cnc(CNC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)cn1,0,0.262457,10374 -212255,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.18106535,15276 -212288,COc1ccc(C)cc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.6584106,1459 -212289,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.18009321,15340 -212293,O=C1COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1,0,0.23637475,11748 -212303,COc1ccccc1CNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08013235,22338 -212332,O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCCC1,0,0.6364577,1689 -212353,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.29900607,8772 -212391,O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1,0,0.30692235,8447 -212401,CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.12733406,19191 -212402,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1,0,0.36518428,6493 -212418,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C1CC1,0,0.17512652,15674 -212422,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccncc2)n1,0,0.11870165,19866 -212432,Cc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)o1,0,0.40198377,5473 -212440,CC1CCCCN1C(=O)c1ccc(Br)o1,0,0.19552647,14235 -212453,CCc1ccc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)o1,0,0.1436242,18023 -212478,CC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)nc1C,0,0.3466128,7061 -212482,O=C(Nc1ccccc1C(=O)N1CCN(CCO)CC1)c1cccc([N+](=O)[O-])c1,0,0.15026322,17507 -212495,O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.17799802,15477 -212504,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.25688514,10632 -212506,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1Br,0,0.18296649,15115 -212528,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC)o2)cc1,0,0.43784556,4685 -212538,COc1cccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1,0,0.82132673,326 -212542,COc1ccc(N2CCN(C(=O)c3cc(-c4cc(OC)ccc4OC)nc4ccccc34)CC2)cc1,0,0.8372951,251 -212558,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC,0,0.14048488,18230 -212560,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.16770719,16212 -212573,CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.21165036,13222 -212583,CCn1ccnc1CNC(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.16049376,16758 -212597,Cc1ccc(SCC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.12254478,19572 -212602,Cc1ccc(C)c(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1,0,0.7782011,543 -212605,CCc1nnc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)s1,0,0.8071239,393 -212611,COc1ccc(CCN2CC(C(=O)N(C)CCn3nc(C)cc3C)CCC2=O)cc1,0,0.10587462,20829 -212636,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(Cl)c1,0,0.12629394,19267 -212637,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)no1,0,0.41321075,5206 -212639,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.10537839,20866 -212645,Cc1cc(C(=O)N/N=C/C=C/c2ccc(Br)cc2)n[nH]1,0,0.6292648,1768 -212651,CC(C(=O)Nc1ccccc1Br)N1c2cccc3cccc(c23)S1(=O)=O,0,0.42777404,4878 -212652,CC(C)c1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1,0,0.16187449,16653 -212654,COCC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1,0,0.23477063,11833 -212665,O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(C(=O)O)c1,0,0.28933713,9130 -212667,COc1cc(C(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc(OC)c1OC,0,0.31677985,8064 -212670,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.084398046,22141 -212677,CCOC(=O)C1(CCOC)CCN(C(=O)c2ccc(CSC)o2)CC1,0,0.114058614,20229 -212702,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.11810446,19913 -212727,Cc1ccccc1-n1ncc(C(C)NS(=O)(=O)c2ccccc2Cl)c1C,0,0.41221127,5227 -212744,CCc1[nH]nc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C,0,0.29363647,8953 -212745,CC(C)Oc1ccc(CCNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.16160597,16672 -212766,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.31019893,8320 -212775,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)no1,0,0.13177598,18851 -212781,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.372879,6273 -212812,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16350141,16527 -212826,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.24095461,11498 -212828,O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1,0,0.2562369,10660 -212837,CCOc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1,0,0.6736154,1329 -212838,CCc1c(C)sc(NC(=O)c2ccoc2C)c1C(N)=O,0,0.6247667,1820 -212839,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCOCC1,0,0.40053084,5514 -212845,Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N,0,0.38098428,6044 -212870,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCOCC2)cc1,0,0.1908501,14565 -212872,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1,0,0.085235864,22097 -212892,CC(C)CN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.099118344,21266 -212894,CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.11103288,20459 -212902,Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1F,0,0.14732887,17759 -212918,CCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1,0,0.06236022,23043 -212936,O=C(CCS(=O)(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.13653392,18515 -212950,COc1cccc(CC(=O)OCC(=O)NC2CCCCCC2)c1,0,0.06868539,22844 -212976,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cc(C)ccc3C)CC1)C2=O,0,0.23063599,12075 -212981,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2OC(F)F)no1,0,0.10442525,20936 -212988,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.12657396,19243 -212993,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.07354838,22661 -213027,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cnccn1,0,0.061425123,23073 -213028,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(Cl)s1)C2=O,0,0.19019048,14616 -213063,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)cc1,0,0.1172028,19984 -213096,CC(C)c1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1,0,0.1310194,18909 -213103,O=C(N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1)C1CCCCC1,0,0.20455056,13680 -213109,COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.22108044,12618 -213110,Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(C(C)C)nnc23)cc1,0,0.5048173,3477 -213114,Cc1ccc2nc3c(cc(C(=O)NC4CCS(=O)(=O)C4)n3Cc3ccccc3)c(=O)n2c1,1,0.9429049,21 -213119,Cc1cccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1,0,0.3858591,5889 -213121,COCCCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.07899243,22402 -213127,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.48808026,3746 -213132,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.5505109,2757 -213138,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C)C1,0,0.0344391,23411 -213162,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1,0,0.08364533,22177 -213179,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCC1,0,0.068241134,22861 -213188,O=C(c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.1495459,17567 -213202,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(=O)[nH]c1,0,0.06545904,22954 -213213,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccncc1,0,0.39872864,5553 -213249,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(C)=O,0,0.08289085,22215 -213262,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.11522692,20123 -213265,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1,0,0.4816425,3858 -213270,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.095939346,21459 -213286,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccc(C)cc3nc21,0,0.621167,1866 -213292,O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.36404532,6537 -213323,COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1,0,0.5012744,3533 -213329,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.22304642,12503 -213330,COc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1,0,0.37337464,6259 -213341,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.085211456,22102 -213343,CC(C)C[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.22442669,12415 -213368,Cc1ccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.20574078,13609 -213377,CC(C)c1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.162178,16629 -213380,COc1cccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)c1,0,0.29451367,8922 -213390,C=CCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13010469,18972 -213396,O=C1C(=O)N(Cc2cccnc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.19703962,14117 -213407,CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c1,0,0.16370986,16511 -213413,CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.21047722,13296 -213414,CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1,0,0.08880739,21903 -213435,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.05860393,23134 -213441,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.16883433,16130 -213461,CCCc1c(C(=O)N/N=C(\C)CCc2ccc(OC)cc2)nnn1-c1nonc1N,0,0.33761564,7349 -213467,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccncc1,0,0.055022813,23216 -213469,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C)n1,0,0.12251907,19574 -213479,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1,0,0.49287683,3658 -213480,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(F)c2)c2ccccc21,0,0.14726958,17766 -213483,Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(C4CCCC4)c3nc12,0,0.82114697,328 -213492,CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.16325183,16545 -213525,CN(Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N)C1CCCCC1,0,0.39202914,5729 -213527,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSc1ccc(Cl)cc1,0,0.5850776,2308 -213561,Cc1cccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)c1,0,0.42837486,4864 -213581,CC(C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1,0,0.23304662,11932 -213590,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1,0,0.16483773,16420 -213595,O=C(CCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cccc(Cl)c1,0,0.0791523,22389 -213599,CN(C)Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.5493372,2779 -213600,Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.49063188,3707 -213612,Cc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.40363705,5422 -213634,CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NC(C)c2ccccc2)C(C)C)CC1,0,0.06781888,22874 -213641,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.12495628,19367 -213654,CCOc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.09270625,21669 -213660,Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O,0,0.18125412,15263 -213670,CCCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.12876514,19085 -213684,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCCC32)C1=O,0,0.27752754,9673 -213686,Cc1c(OC(C)C(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.29954794,8741 -213712,COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1,1,0.95593536,10 -213714,O=C(COc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.19366151,14356 -213721,CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cnccn1,0,0.12758559,19174 -213749,CCCCCN(C(=O)CCC(=O)OCc1ccccc1C(F)(F)F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.31041804,8306 -213750,COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1,0,0.15084632,17462 -213754,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)cc1,0,0.113741405,20252 -213762,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12,0,0.10520857,20880 -213778,O=C(CSc1nc2ncccc2[nH]1)Nc1c(F)cc(F)cc1Br,0,0.49121815,3693 -213784,O=S(=O)(c1ccc(Cl)cc1)N1CN(CC2CCCO2)c2nc3ccccc3nc21,0,0.44704318,4494 -213787,COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1OC,0,0.04982276,23303 -213792,NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.13915867,18325 -213807,COc1ccc(C2=NO[C@H]3C[C@](C(=O)NC(C)C)(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1,0,0.40912408,5287 -213822,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.17551228,15640 -213832,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c2CO1,0,0.24082884,11512 -213834,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1,0,0.3358346,7414 -213838,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.22487642,12393 -213862,COc1ccc(CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)c(OC)c1OC,0,0.29356298,8957 -213871,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCCC1,0,0.08785427,21960 -213885,O=C(NNC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1O,0,0.20377037,13720 -213922,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1,0,0.28454453,9332 -213928,CCCc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,0,0.112469584,20344 -213985,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1,0,0.32355103,7842 -213995,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.2725283,9924 -214000,COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1,0,0.16129187,16701 -214003,CCOc1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.11023458,20528 -214005,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)c1,0,0.4966163,3602 -214008,COc1ccccc1-c1noc2ncnc(Nc3cccc(C)c3C)c12,0,0.7034005,1088 -214009,C[C@@H]1ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@@H]12,0,0.30464834,8542 -214020,O=C(CCNS(=O)(=O)c1ccccc1)NCCCSc1ccccc1,0,0.12660903,19241 -214023,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.063086055,23021 -214045,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1128162,20310 -214070,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1C,1,0.57237417,2473 -214112,COc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.4782278,3914 -214116,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.060043335,23100 -214126,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.2432308,11367 -214156,O=C(NCC(c1cccs1)N1CCOCC1)c1cccnc1,0,0.11645646,20032 -214158,COc1ccc(COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,0,0.15965267,16807 -214164,CCCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10481213,20909 -214172,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1Cl,0,0.15881728,16864 -214181,CCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.13038115,18957 -214207,O=C(N/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O)c1ccccc1O,0,0.292854,8989 -214213,COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br,0,0.12832311,19120 -214220,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.10541224,20864 -214227,COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(NCCN(C)C)o1,0,0.8244614,310 -214241,COC(C[C@@H]1O[C@@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.17260933,15866 -214250,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.31324562,8200 -214261,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.15912698,16845 -214271,O=C(COC(=O)c1ccccc1Cc1ccccc1)NC1CCS(=O)(=O)C1,0,0.081272535,22299 -214274,COc1cccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3)noc2C)c1,0,0.39110166,5751 -214276,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)ccc1F,0,0.3441797,7141 -214285,Cc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.10735255,20713 -214303,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2)C1,0,0.18595223,14926 -214325,O=S(=O)(c1cccc2ccccc12)N1CCCCC1,0,0.27358106,9876 -214338,Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br,0,0.1686941,16146 -214344,Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1,1,0.19133629,14523 -214352,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,0,0.21610495,12911 -214355,COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.2907857,9069 -214386,COc1ccc(OC)c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.07521679,22577 -214410,Cc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1C,0,0.26773733,10135 -214423,CC(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,0,0.033700295,23414 -214432,Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)n[nH]1,0,0.64132583,1633 -214434,O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccc(F)cc1,0,0.4567845,4296 -214451,CC(C)(CNC(=O)c1ccc(Br)o1)CNC(=O)c1ccc(Br)o1,0,0.13263479,18798 -214489,Cc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1,0,0.114396885,20199 -214503,COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1F,0,0.1862374,14907 -214506,Cc1cc(NC(=O)c2cncc(Br)c2)ccc1NC(=O)c1cc2ccccc2o1,1,0.75344324,715 -214516,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Cl)cc1,0,0.102074966,21084 -214529,O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccnc2)ccc1Cl,0,0.20591733,13599 -214546,Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.14591503,17862 -214551,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(CN2CCOCC2)cc1,0,0.2475503,11127 -214552,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CN2CCOCC2)cc1,0,0.6229532,1843 -214558,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1,0,0.099955864,21213 -214571,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F,0,0.19116403,14545 -214576,CC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(N)=O)CC1)C(=O)C2,0,0.10352385,20990 -214609,CCN1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)c(C)c2)CC1,0,0.084726304,22127 -214615,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.11850397,19882 -214621,CSCC[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,0,0.0964277,21423 -214636,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C#N)CO1,0,0.3225418,7883 -214651,CCCOc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.17583402,15613 -214654,O=C(NC1CC1)C(=O)c1c[nH]c2ccccc12,0,0.16023064,16774 -214682,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccn2)c1-c1ccccc1,0,0.3700104,6354 -214697,O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1,0,0.118259564,19899 -214732,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(N)=O)CC3)c12,0,0.08319476,22201 -214740,Cc1c(C)c2ccc(OCC(=O)NCc3ccccn3)cc2oc1=O,0,0.1796128,15381 -214754,COc1cc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.20376714,13721 -214755,Cc1csc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)n1,0,0.32331416,7849 -214757,COc1cc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc(OC)c1OC,0,0.27381435,9865 -214784,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)=C\c1ccccc1,1,0.4163475,5123 -214817,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2OC)NC1=O,0,0.43069276,4812 -214820,COc1ccc(CCNC(=O)c2c(C)nn(CC(C)C)c2Cl)cc1OC,0,0.31149563,8270 -214821,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(=O)[nH]c2)cc1OCC,0,0.10206078,21085 -214839,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1,0,0.1402544,18249 -214840,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCCc1ccc(F)cc1,0,0.1993395,13981 -214856,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.2874283,9214 -214875,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)c(Cl)c1,0,0.16504237,16405 -214884,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.11571946,20088 -214895,COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1,1,0.2769989,9702 -214898,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OCC,0,0.42399582,4959 -214916,CC1Cc2ccccc2N1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12534547,19338 -214928,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Br)cc1,0,0.6336613,1720 -214932,COC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)nc1C,0,0.45317048,4367 -214965,CCOC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=CC1=O,0,0.35023847,6947 -215000,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.1250882,19355 -215021,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.20198527,13825 -215025,Cc1cc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)cc(=O)oc2c1,0,0.19480059,14280 -215046,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,0,0.3141293,8159 -215071,CCn1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cn1,0,0.21245132,13167 -215074,Cn1cc(Br)c(C(=O)NC2CCCCCC2)n1,0,0.1636282,16518 -215078,COc1ccc(CC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.09961786,21232 -215081,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.13783182,18415 -215093,COc1ccc(CC(=O)NCCCSc2ccccc2)cc1OC,0,0.18559305,14949 -215103,C[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1nnc2ccccn12,0,0.26020277,10480 -215104,COc1ccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.3922083,5723 -215108,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.08058774,22320 -215115,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.124858215,19372 -215119,Cc1c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c3c(c(=O)oc12)CCC3,0,0.1988347,14015 -215120,COc1ccc2c(C)c(CCC(=O)NCCCN3CCCC3=O)c(=O)oc2c1C,0,0.06287813,23026 -215147,Cc1ccc(NC(=O)c2sccc2C)nc1,0,0.2791752,9595 -215159,COc1cc(CCC(=O)NCCc2ccc(F)cc2)cc(OC)c1OC,0,0.27083355,10006 -215161,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1OC,0,0.2344444,11848 -215178,O=C(NCC1CCCO1)c1ccc(Br)s1,0,0.1989761,14002 -215194,O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1,0,0.52673143,3112 -215215,CC(C)n1c(SCC(=O)NCc2ccco2)nnc1C1CC1,0,0.08873296,21911 -215219,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1cc(Cl)ccc1Cl,0,0.22583382,12342 -215247,Cc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.106908835,20744 -215291,COCCN(CCOC)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.082882285,22216 -215304,Cc1noc(C)c1CN1C(=O)c2ccccc2C1=O,0,0.25125387,10921 -215311,COc1ccc(NC(=O)c2oc3ccccc3c2C)cn1,0,0.44283703,4595 -215320,O=C(NC1CCSc2ccccc21)c1cccc(Cl)c1,0,0.4311844,4807 -215327,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1,0,0.31900167,7995 -215330,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)cc1,0,0.2817523,9454 -215336,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1,0,0.13544829,18593 -215361,COc1ccc(CCN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1OC,0,0.16569911,16353 -215373,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16772318,16210 -215374,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1OCC,0,0.08152986,22279 -215383,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])o2)c(=O)[nH]c1=O,0,0.46821272,4104 -215393,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1C,1,0.5949219,2174 -215409,CN(Cc1ccccc1F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.45867413,4265 -215426,O=C(c1ccccc1[N+](=O)[O-])N(CCc1ccccc1)Cc1ccccc1,0,0.40033937,5519 -215429,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl,0,0.2045921,13672 -215438,Cc1cccc(C)c1NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.1410335,18197 -215462,CCCCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.2753435,9785 -215463,CCC(c1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1Cc1ccccc1)N(C)C,0,0.31081182,8291 -215475,O=C(CSc1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.19027725,14606 -215480,COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1OC,0,0.45857912,4269 -215495,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1ccc(O)cc1,0,0.60769147,2012 -215504,NS(=O)(=O)c1cc(C(=O)OC2CCOC2=O)ccc1Cl,0,0.20432192,13692 -215550,O=C(CCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.3936159,5680 -215555,O=C(CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.32517725,7792 -215561,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1)C1CC1,0,0.20829137,13435 -215574,Cc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.1454326,17890 -215586,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC(O)c3ccccc3)ccc12,0,0.14044127,18234 -215593,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCN1CCOCC1,0,0.30099607,8684 -215595,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCN1CCOCC1,0,0.2729728,9909 -215613,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)CC2)cc1,0,0.07740587,22467 -215657,Cn1c(CNC(=O)CNC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.05656999,23182 -215661,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2)cc1,0,0.06919069,22828 -215666,CCCc1cc(=O)oc2cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.09387146,21590 -215688,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC(F)F)cc1,0,0.27317476,9897 -215697,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.048072446,23321 -215717,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.30225542,8623 -215721,Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3,0,0.2747953,9811 -215729,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCc1cccnc1,0,0.48690784,3766 -215731,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(OC(F)(F)F)cc1,0,0.2197523,12703 -215739,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1C,0,0.27455026,9823 -215749,CCOc1cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.26937506,10065 -215764,O=C(COC(=O)C1CCC1)NCCc1ccc(Cl)cc1Cl,0,0.06312124,23020 -215773,COc1cccc(CNC(=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc2)c1,0,0.4034749,5427 -215775,COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5[N+](=O)[O-])CC4)c23)cc1,1,0.83241045,273 -215781,FC(F)Oc1ccc(NC(=S)NC2CCSc3ccccc32)cc1,0,0.53977114,2924 -215788,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)F)cc1,0,0.086173005,22048 -215789,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.26909345,10077 -215793,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCC1CCCC1,0,0.12959838,19011 -215802,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c(C)cc(=O)oc2c1,0,0.27072582,10016 -215817,COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)c1,0,0.16743049,16232 -215836,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.0962666,21441 -215851,COc1ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.16089915,16730 -215863,Cc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-],0,0.2115625,13230 -215882,CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.10934441,20579 -215891,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1,0,0.13024732,18968 -215895,C[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O,0,0.12857036,19101 -215916,Cc1coc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,0,0.15023805,17510 -215918,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.11193307,20387 -215934,COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.16649339,16293 -215937,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccccn1,0,0.25569615,10689 -215946,O=C(c1sc2ccccc2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.28937212,9127 -215963,COc1ccc(CCN(C)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OC,0,0.3590005,6698 -215980,COc1ccc(CCNC(=O)[C@H](C)NC(=O)[C@@H]2CSC3c4ccccc4C(=O)N32)cc1,0,0.1967736,14140 -215986,COc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.1525395,17332 -215999,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccco1,0,0.17045976,16002 -216014,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(Cl)ccc1Cl,0,0.38372108,5961 -216019,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1,0,0.21639353,12896 -216022,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cc(Cl)ccc1Cl)C1CCCO1,0,0.36413112,6532 -216036,COc1cc(NC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)cc(OC)c1,0,0.25018305,10971 -216042,COc1ccc(CCNC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.12226743,19594 -216074,Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc(O)c(Cl)cc12,0,0.28944424,9124 -216085,CCC(=O)OCC(=O)N=c1sccn1Cc1ccccc1Cl,0,0.15411338,17202 -216091,COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cn1,0,0.6541825,1499 -216098,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.051082995,23287 -216112,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.12535344,19337 -216129,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.089500986,21858 -216137,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1,0,0.21176353,13210 -216147,COc1ccc(CCNC(=O)C2CCC(C(C)(C)C)CC2)cc1OC,0,0.14847809,17656 -216149,CC(NC(=O)c1c(F)cccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.32368726,7839 -216151,CC(NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1)c1ccccc1,0,0.2144623,13017 -216166,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCn3ccnc3)c12,0,0.09964515,21229 -216168,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12,0,0.072425656,22703 -216209,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1,0,0.56200266,2594 -216226,COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.289344,9129 -216229,CC(C)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.36433178,6520 -216233,COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC,0,0.25522637,10712 -216252,Cc1cc(OC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.36730024,6435 -216255,Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.2527045,10829 -216270,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.21858649,12772 -216279,CC(C)(C)c1ccc(C(=O)NCCc2ccccc2)cc1,0,0.3649286,6499 -216280,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3)C2)cc1,0,0.20184404,13833 -216287,COc1ccc(C(=O)NN2CCOCC2)cc1[N+](=O)[O-],0,0.15821898,16910 -216301,COc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.3033026,8589 -216304,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1,0,0.6038564,2062 -216327,COc1cccc(NC(=O)N2CCc3ccccc3C2)c1,0,0.23738132,11693 -216364,C/C(=N\NC(=O)C1CCCC1)c1ccc(C(C)C)cc1,0,0.29253796,9005 -216394,C/C(=N/NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2,0,0.25212353,10862 -216407,C=CCOc1ccc(/C=N/NC(=O)C2CCCC2)cc1OCC,0,0.33406475,7469 -216417,O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.33738822,7363 -216435,COc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3cc(C)cc(C)c3n2)cc1,1,0.90894747,62 -216438,Cc1ccc(C(=O)N/N=C\c2cccnc2)s1,0,0.3540621,6842 -216440,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccncc1,0,0.44543526,4545 -216444,Cn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)ccc3O)ccc21,1,0.8583793,177 -216445,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccc(O)cc1,0,0.5800165,2361 -216450,COc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-],0,0.72774494,883 -216458,COCCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,1,0.57395875,2454 -216468,CCCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.25098222,10934 -216476,COc1cccc(/C=N\NC(C)=O)c1OC/C=C/c1ccccc1,0,0.4149574,5161 -216497,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1,0,0.83708686,253 -216499,COc1cc(/C=N\NC(=O)C(C)(C)O)ccc1OC/C=C/c1ccccc1,0,0.4203182,5045 -216510,O=C(NCc1ccc(F)cc1)Nc1ccccc1,0,0.32806182,7668 -216545,Cc1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)o1,0,0.3931835,5695 -216559,O=C(Nc1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.3794222,6083 -216566,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.26674175,10177 -216613,CCc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1,0,0.60857785,2000 -216614,COc1ccc(NC(=O)NN2CCN(C)CC2)c(OC)c1,0,0.11617299,20059 -216618,COc1ccc(NC(=O)NN2CCN(C)CC2)cc1OC,0,0.118006445,19925 -216623,COc1ccc(NC(=O)Nn2cnnc2)cc1OC,0,0.1191625,19817 -216642,O=C(NCCCn1ccnc1)c1c(F)cccc1F,0,0.09688341,21396 -216653,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1F,0,0.6504218,1535 -216686,Cc1ccc(C)c(NC(=O)NC2CCCCCCC2)c1,0,0.13135296,18884 -216692,Cc1ccc(Cl)cc1NC(=O)NCc1cccnc1,0,0.16230819,16620 -216735,S=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.26002797,10490 -216736,O=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl,0,0.24136335,11480 -216737,COc1ccc(NC(=O)Nc2cnccn2)cc1OC,0,0.14129408,18188 -216741,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1OC,0,0.23651953,11738 -216743,O=C(NCCCN1CCCC1=O)Nc1ccccc1F,0,0.06086266,23088 -216750,COc1ccc(/C=N\NC(=O)c2ccccc2OC)cc1COc1ccccc1C,0,0.7679431,601 -216761,CCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,1,0.5027983,3508 -216763,CCCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,0,0.4714623,4032 -216764,CC(NC(=S)NC1CCCCC1)c1ccc(C(C)(C)C)cc1,1,0.39355576,5681 -216765,CC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,0,0.5567369,2658 -216778,CCOc1ccccc1NC(=O)c1csc(C)c1C,0,0.32403252,7827 -216788,Cc1ccc(C)c(NC(=O)NNC(=O)CCc2ccccc2)c1,0,0.15318424,17273 -216792,Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1,0,0.13900727,18338 -216799,Cc1ccc(NC(=O)Nc2cnccn2)c(C)c1,0,0.21977513,12701 -216800,COc1ccc(NC(=O)NCc2cccnc2)c(OC)c1,0,0.15696602,17003 -216803,CCc1ccccc1NC(=O)NCc1cccnc1,0,0.13340059,18736 -216805,Cc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.21244489,13169 -216814,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.40355158,5424 -216821,COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.45771128,4286 -216829,O=C(Nc1cccc(Cl)c1)Nc1cnccn1,0,0.31298456,8206 -216845,CCOc1ccccc1NC(=O)NCCCCc1ccccc1,0,0.21326265,13119 -216863,CCc1ccccc1NC(=S)N1CCCCCC1,0,0.19435239,14308 -216878,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.2920172,9025 -216887,CC(C)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.5280693,3094 -216890,COc1ccc(Cl)cc1NC(=O)Nc1cnccn1,0,0.30161443,8647 -216896,COc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.29740167,8824 -216900,Fc1ccccc1NC(=S)NCCc1ccc(Cl)cc1,0,0.41122547,5246 -216914,Cc1cc(F)ccc1NC(=S)NCCc1ccccc1,0,0.34728366,7039 -216927,COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1OC,0,0.8588618,174 -216940,S=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.5533296,2712 -216956,COc1ccc(C)cc1NC(=O)NC1CCCCCCC1,0,0.15008652,17522 -216962,COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1OC,0,0.394599,5655 -216968,Cc1c(Cl)cccc1NC(=S)N1CCCCCC1,0,0.1669614,16268 -217012,COc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1OC,0,0.3775674,6140 -217026,CCCCCCOc1ccc(/C=N/NC(=O)C2CC2)cc1,0,0.3862948,5880 -217039,O=C(Nc1ccon1)Nc1cccc(Cl)c1Cl,0,0.3461741,7079 -217063,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C)s2)cc1,0,0.4689555,4088 -217068,CCOc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.30214685,8626 -217124,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)ccc1Cl,0,0.3049488,8532 -217126,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCOCC2)cc1C,0,0.048799034,23311 -217127,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1,0,0.103684515,20976 -217143,CC(C)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,0,0.11576329,20084 -217151,CCC(=O)NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.11223095,20357 -217160,COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.1396768,18290 -217192,O=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1,0,0.22601172,12333 -217199,S=C(NCc1ccc(Cl)cc1)NCc1ccco1,0,0.29194513,9030 -217239,COc1cccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1,0,0.28720477,9221 -217241,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccco3)c3ccccc3n2)c(OC)c1,0,0.8428223,232 -217257,CCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12,0,0.88168687,112 -217273,C[C@H](O)c1[nH]c2cc(F)ccc2c1[C@H](C)O,0,0.35967082,6672 -217276,CNC(=O)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.21393053,13054 -217278,CC1=C[C@H](C)[C@H](c2c(F)cccc2Cl)CC1=O,0,0.37869093,6105 -217282,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1OC,0,0.22092931,12634 -217289,COC(CN(C)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)OC,0,0.10262389,21044 -217298,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c(C)n1C,0,0.20946929,13358 -217302,Cc1cc(C)cc(NS(=O)(=O)c2coc(C(N)=O)c2)c1,0,0.18312326,15109 -217309,COc1cc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.2657602,10218 -217319,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.3853984,5899 -217330,Cc1cc(OCC(=O)NCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.1867121,14870 -217332,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.09398549,21584 -217337,Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.05220656,23268 -217338,COc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.096549064,21413 -217339,COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.27630195,9737 -217343,O=C(/C=C\c1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O,0,0.25016385,10972 -217344,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1F,0,0.12259037,19564 -217347,Cn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.27411976,9847 -217385,COC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,0,0.38391018,5954 -217390,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccc2c(c1)OCCO2,0,0.14305097,18057 -217391,COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.077454366,22466 -217392,Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12,0,0.21708709,12854 -217403,Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.12855718,19102 -217408,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)nc(OC)n1,0,0.3932237,5693 -217413,CCc1c(O)nc(SCC(=O)Nc2ccccc2C)n(-c2ccc(C)cc2)c1=O,0,0.3743992,6225 -217416,O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.18144657,15253 -217417,Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1,0,0.48172888,3856 -217418,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccco4)c12)OC(C)(C)CC3,0,0.12962766,19004 -217422,CCc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.113702096,20255 -217434,Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)n[nH]1,0,0.4442379,4567 -217441,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.15118623,17437 -217447,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.29742676,8823 -217450,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.13318023,18755 -217451,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,0,0.30027783,8710 -217455,Cc1c(C)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2oc1=O,0,0.21340919,13106 -217483,COc1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.19456951,14296 -217494,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CC3)CC2)cc1,0,0.072464846,22702 -217520,CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1,1,0.88568276,104 -217521,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=CC1=O,0,0.3233064,7850 -217526,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.09842148,21303 -217535,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CC1,0,0.12025004,19723 -217552,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CC(C)C2,0,0.31776586,8035 -217572,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1,0,0.2650814,10242 -217597,CCCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.15006119,17525 -217605,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1,0,0.2196786,12711 -217607,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc12,0,0.3119398,8250 -217652,O=C(CCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(F)cc1,0,0.057530552,23160 -217653,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.14909777,17593 -217660,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl)C1CCCO1,0,0.36413112,6533 -217671,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.11220738,20358 -217688,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)c1,0,0.608711,1995 -217694,Cc1cccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c12,0,0.3119462,8249 -217700,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c(C)c1,0,0.10739429,20711 -217702,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.38780504,5842 -217709,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.15549031,17116 -217739,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,0,0.17092744,15967 -217747,CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.19308662,14398 -217753,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.148939,17613 -217763,CCc1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.21458025,13006 -217769,O=C(NC1CCCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.13006884,18974 -217790,NC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCC2,0,0.20223576,13809 -217802,COc1ccccc1CNC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.11514715,20134 -217806,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.08948165,21859 -217811,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2cc(O)cc(O)c12,0,0.32339588,7845 -217815,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1,0,0.056066062,23192 -217826,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.3815631,6026 -217827,COc1cccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1,0,0.17660294,15569 -217833,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccccc3)CC2)cc1,0,0.06862747,22847 -217835,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.1753248,15656 -217839,Cc1c(C)c2c(OCC(=O)N3CCC(O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.21224198,13186 -217840,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1O,0,0.09914928,21263 -217847,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.08578954,22069 -217849,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)cc1C,0,0.09472204,21544 -217858,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1F,0,0.16729674,16239 -217879,CCc1[nH]nc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.19798394,14067 -217885,COc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1,0,0.32723704,7703 -217899,CCOc1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.22861987,12185 -217902,CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.2887272,9166 -217908,O=C(NCc1ccccc1Cl)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.11814538,19910 -217911,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCC3=O)C2)CC1,0,0.09778541,21344 -217916,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(CCc3ccccc3)C2)CCCCC1,0,0.106503405,20774 -217961,CC1=C(C(=O)Nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc2C)SCCO1,0,0.53869414,2941 -217970,CN(CCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.073841885,22646 -217977,Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)s1,0,0.41754493,5104 -218005,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.1294641,19022 -218030,COCCC1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.3543236,6832 -218033,Cc1cc(CNC(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)on1,0,0.08352133,22183 -218050,COc1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)ccc1F,0,0.32645395,7729 -218055,Cc1ccn2c(CNC(C)c3cn(C)nc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.32249224,7885 -218066,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1,0,0.14857,17652 -218069,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Br)cc3)CC2)cc1,0,0.13772626,18425 -218088,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCC1,0,0.11662484,20016 -218094,COc1ccc(C(=O)N2CCN(C)C(=O)[C@@H]2C)cc1OC1CCN(C(C)=O)CC1,0,0.068700485,22843 -218110,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.14996871,17534 -218114,COC(=O)c1ccccc1S(=O)(=O)NNc1ncccc1[N+](=O)[O-],0,0.33714172,7368 -218174,Cc1nc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cs1,0,0.0857443,22073 -218183,COc1cc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)ccc1O,0,0.56407464,2572 -218186,CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.18459223,15029 -218200,COC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.2017038,13840 -218219,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F,0,0.31546155,8113 -218244,COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N,0,0.23297237,11940 -218245,Cc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CCC3)cc1,0,0.437059,4705 -218254,O=C(CSc1nncn1-c1ccccc1)NC1CCCC1,0,0.16374737,16507 -218257,CCCN1CCN(S(=O)(=O)c2cn(C)nc2C)CC1,0,0.094425865,21560 -218269,Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCO,0,0.66968244,1370 -218272,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12,0,0.15838103,16896 -218275,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1,0,0.104530066,20924 -218277,O=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1,0,0.24673276,11174 -218289,O=C(O)c1cccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1,0,0.5786545,2379 -218323,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.15333502,17257 -218333,O=C(COc1ccc2cc(Br)ccc2c1Br)N1CCOCC1,0,0.21814917,12801 -218349,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccncc2)cc1,0,0.26828793,10111 -218356,Cc1ccc(C(=O)N(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)s1,0,0.31613156,8089 -218359,Cc1ccc(CN2CCCOCCS2(=O)=O)cc1,0,0.110349834,20521 -218364,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)OCC,0,0.09529837,21497 -218375,C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccncc1,0,0.24552086,11239 -218380,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1F,0,0.21401305,13048 -218383,Cc1c(Cl)cccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.16747406,16228 -218388,CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.64368534,1615 -218390,O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccc(F)cc1F,0,0.4510004,4408 -218403,Fc1ccccc1CNC(=S)NC1CCCCC1,0,0.18961175,14650 -218412,Cc1ccc(NC(=S)N2CCCCCC2)c(C)c1,0,0.18089162,15282 -218416,COc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1,0,0.5346275,2997 -218425,CC(C)Oc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.6142094,1925 -218429,CCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1,0,0.48523843,3802 -218431,O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.74758047,755 -218457,Cc1ccc(/C=N/NC(=O)Cc2ccc(O)cc2)s1,0,0.5007943,3543 -218463,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl,0,0.3527473,6869 -218468,CCOC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.41230628,5225 -218475,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.2798057,9557 -218480,Cc1ccc(C)c(N2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c1,0,0.19943754,13974 -218482,CCN(CC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21,0,0.1104504,20508 -218487,O=C(Nc1ccc(F)cc1F)NC1CCCc2ccccc21,0,0.2812672,9483 -218495,O=C(Nc1ccncc1)Nc1ccc(Br)cc1Cl,0,0.31908375,7994 -218499,CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1,0,0.1658876,16339 -218501,CCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.18873557,14704 -218510,CC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.28220156,9435 -218514,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.32458815,7808 -218527,CCOc1cccc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.12233947,19589 -218528,O=C(NN=C1CCCC1)c1cc(Br)ccc1O,0,0.29679084,8845 -218531,COC(=O)c1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.1645926,16444 -218548,COc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(C)c1,0,0.28542405,9295 -218552,Cc1ccc(C(=O)NN2CCOCC2)cc1[N+](=O)[O-],0,0.15042251,17493 -218559,CC1CCCN(C(=O)CCCC(=O)N2CCCC(C)C2)C1,0,0.062697895,23031 -218586,CC(NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)C1CCCO1,0,0.5777556,2396 -218609,CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.16648705,16294 -218627,CC1CCCN(C(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)C1,0,0.22085255,12637 -218644,CCn1nc(C)cc1C(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.18631336,14905 -218653,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCCC2=O)cc1,0,0.11264875,20329 -218655,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCN1CCCC1=O,0,0.06130139,23080 -218676,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.16322206,16549 -218696,CCc1nc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)no1,0,0.12552778,19327 -218702,COc1ccccc1OCc1cc(C(=O)N2CCN(C)C(c3ccccc3)C2)no1,0,0.33984253,7271 -218738,O=C(Nc1ccnn1C1CCN(Cc2cccc(O)c2)CC1)C1CCCC1,0,0.15988003,16797 -218740,CC(C)=CC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.12872177,19088 -218758,COc1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1,0,0.27027678,10039 -218768,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1Cl,0,0.081246704,22300 -218783,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.17537564,15653 -218784,O=C(COc1ccc2ccccc2c1Br)N1CCCCC1,0,0.26442826,10271 -218790,Cn1cc(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)cn1,0,0.13268548,18795 -218792,Cn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.09671579,21406 -218803,N#Cc1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.59013104,2240 -218812,O=C(c1cc(C2CC2)on1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.29690713,8842 -218822,COc1ccc(C(=O)N2CCCC(C(=O)c3ccccc3OC)C2)cc1OC,0,0.09260232,21675 -218838,O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.34914804,6976 -218874,Cc1nnc(SCC(=O)Nc2nccs2)n1C(C)C,0,0.09369436,21603 -218875,Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.500163,3551 -218885,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.14907624,17595 -218891,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1ccccn1,0,0.10968086,20560 -218901,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O,0,0.08814912,21941 -218905,COCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.11040398,20512 -218909,CC(SCC(=O)Nc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,0,0.19541886,14241 -218912,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.09520967,21505 -218914,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCC1,0,0.06366792,22999 -218924,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.14659546,17809 -218942,COc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.14366256,18018 -218949,COCC1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.12902163,19065 -218960,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.11378457,20246 -218961,COc1ncccc1C(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1,0,0.5587575,2631 -218982,CCCn1cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c(C)n1,0,0.13422544,18677 -218986,COc1ccc(NC2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1OC,0,0.1804143,15323 -219011,N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.18290891,15123 -219030,Cc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.23111196,12052 -219032,CC(C)c1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.12531267,19340 -219034,O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CC[C@H](O)C1,0,0.2602538,10477 -219055,Cc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.38315827,5979 -219057,COCCN1CC(C(=O)NCc2ncccc2C)CCC1=O,0,0.079550505,22365 -219063,CCCCc1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.17729613,15523 -219067,CN(C)c1ncnc2sc(-c3ccccc3)cc12,0,0.5841972,2321 -219077,COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)NC1CC1,0,0.08237126,22238 -219081,CC1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1,0,0.12833597,19117 -219083,COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.3473817,7036 -219135,COc1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1OC,0,0.118511476,19881 -219158,N#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1,0,0.13820665,18391 -219172,O=C(NCCN1CCOCC1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.07397077,22639 -219189,CN(Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1nonc1N)C1CCCCC1,0,0.33559722,7420 -219208,O=C(NCC1CCOCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.18086007,15285 -219246,O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.26459688,10262 -219249,Cc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.3407336,7243 -219260,COc1cccc(OCc2cc(C(=O)N3CCC(C(O)C(C)C)CC3)no2)c1,0,0.25830147,10566 -219269,CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CO)NC(=O)c1ccccc1,0,0.14028507,18243 -219283,O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.18909252,14680 -219285,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(Cl)cc12,0,0.32475296,7805 -219287,Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,1,0.9135296,53 -219318,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1,0,0.22679259,12282 -219328,COC(=O)c1ccccc1NC(=O)Nc1cc(C(C)(C)C)on1,0,0.43508118,4738 -219342,Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.11751021,19961 -219347,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.21728288,12843 -219351,COCC1CCCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.23124838,12050 -219352,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1,0,0.25597984,10675 -219361,Cn1nccc1C(=O)N1CCN(c2ccccc2Cl)CC1,0,0.17625324,15588 -219364,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)cc1OC,0,0.04697986,23332 -219381,COCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.043605022,23370 -219382,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1,0,0.49563727,3620 -219396,CCCc1cc(C(=O)Nc2cc(OC)ccc2OC)cs1,0,0.37684876,6161 -219413,Cc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1,0,0.3747084,6217 -219426,COc1cccc(CN2CC(C(=O)NCCCc3ccc(C)cc3)CCC2=O)c1,0,0.16882846,16131 -219428,COc1cccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)c1,0,0.09163335,21726 -219440,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1,0,0.16288391,16569 -219452,O=C(NC(=S)NCc1cccnc1)c1cc(Br)ccc1Cl,0,0.1949857,14267 -219480,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)o1,0,0.31124434,8278 -219481,CN(C(=S)NC(=O)c1ccc(F)cc1)C1CCCCC1,0,0.15485966,17153 -219498,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCCC1,0,0.15544088,17122 -219499,CCOc1ccccc1-c1cc(C(=O)N2CCOCC2)c2ccccc2n1,0,0.5554162,2678 -219551,COc1cccc(NC(=O)Nn2cnnc2)c1,0,0.17552482,15638 -219561,Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1C,0,0.6264582,1799 -219581,CN(C)C1(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CCCCC1,0,0.11660289,20019 -219601,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCC1,0,0.08448305,22132 -219620,CCCc1ccc(C(C)NC(=S)NC2CCCCC2)cc1,0,0.29907873,8765 -219637,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1,0,0.19573839,14220 -219646,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccncc1,0,0.094837286,21535 -219652,CCC1C(=O)NCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.2469893,11161 -219682,NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.3984333,5557 -219683,O=C(Cc1ccccc1Cl)N/N=C/c1cccnc1,0,0.24147142,11474 -219693,COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F,0,0.25942934,10521 -219696,COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1OC,0,0.2690341,10081 -219699,Cc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.65926427,1449 -219718,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.510756,3374 -219750,Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.34593004,7088 -219755,O=C(Nc1ccc(F)cc1F)c1cccc(C(=O)Nc2ccc(F)cc2F)n1,1,0.6119005,1955 -219761,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1O,0,0.8177824,350 -219763,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.40488726,5393 -219774,Cc1ccnc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1,0,0.5376144,2957 -219786,CCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)cc1,0,0.05791082,23152 -219803,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)ccc1O,0,0.73569155,829 -219813,COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.34517545,7115 -219819,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccccc2)c2ccccc21,0,0.20436695,13688 -219822,Cc1cccc(C(=O)NCC(=O)N2CCCC2)c1,0,0.09086033,21776 -219824,COc1ccccc1C(=O)NCCC(=O)Nc1cccc(C)n1,0,0.08805153,21947 -219866,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCn1c(C)csc1=O,0,0.05794657,23150 -219896,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.03764301,23399 -219938,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.14526245,17903 -219942,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3N3CCCC3)c2c1,0,0.24566963,11233 -219952,Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1,0,0.7169062,977 -219971,O=C(O)c1ccccc1/C=N/NC(=O)C1CCCC1,0,0.112693466,20323 -219979,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.32079422,7943 -220000,CCOC(=O)c1ccccc1NC(=O)COC(=O)CC1CCCCC1,0,0.0827189,22224 -220017,C=CCSc1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.2263846,12306 -220029,Nc1c(N(CCC2=CCCCC2)C(=O)C2CC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.25176013,10887 -220036,COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCCC1,0,0.17637037,15581 -220037,O=C(NCCc1ccc(F)cc1)c1cc2ccccc2oc1=O,0,0.34888652,6987 -220046,Cc1onc(-c2ccccc2)c1C(=O)N1CCCC1,0,0.20605901,13593 -220061,Cc1c(Cl)cccc1NC(=O)CSC(C)c1nc2ccccc2c(=O)[nH]1,0,0.23788883,11675 -220066,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NCC3CCCO3)c2c1,1,0.72528195,904 -220082,CCCCn1c(N)c(N(CCOC)C(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)c(=O)[nH]c1=O,0,0.0665938,22915 -220083,CC(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.09594452,21458 -220087,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)C1,0,0.06944355,22818 -220092,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)C1=COCCO1,0,0.2784132,9628 -220108,COc1ccccc1CCNC(=O)c1ccc(Br)s1,0,0.18192838,15210 -220112,Cc1cc(F)ccc1NC(=S)NC1CCCC1,0,0.18480773,15014 -220121,O=C(CSc1ncccn1)NC1CCS(=O)(=O)C1,0,0.06144481,23072 -220131,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.16085203,16733 -220162,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)c1,0,0.43467164,4747 -220163,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1,0,0.09132127,21742 -220165,CC(OC(=O)CSc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1,0,0.15533933,17125 -220195,COc1cccc(NC(=O)CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.35394552,6846 -220197,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10104465,21156 -220202,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23450926,11846 -220224,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC1CCCCC1=O,0,0.1313319,18885 -220250,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccncc1,0,0.05362317,23240 -220263,COc1ccccc1NC(=O)C(C)OC(=O)CC1CCCC1,0,0.12079425,19697 -220318,Cc1c(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.15278378,17313 -220344,CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)NC1CCCCC1C,0,0.12214395,19604 -220353,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.0875582,21978 -220380,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1C,0,0.07804181,22441 -220381,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1,0,0.21170604,13215 -220388,CCOc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1OCC,0,0.14250956,18100 -220398,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1,0,0.11717454,19986 -220410,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(Cl)cc1,0,0.6682647,1381 -220413,O=C(Nc1ccon1)Nc1ccccc1C(F)(F)F,0,0.20235096,13797 -220418,COc1ccccc1CNC(=O)COC(=O)c1nccnc1N,0,0.078483194,22423 -220437,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O,0,0.67429334,1322 -220438,O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.9159021,48 -220443,COCCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09981557,21218 -220459,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.12848619,19105 -220464,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.10436377,20940 -220469,COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1,0,0.1489365,17614 -220479,CN(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.24529299,11253 -220482,CCOc1ccc(CC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.22280343,12516 -220505,COCCCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21,0,0.888055,97 -220506,Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.08423512,22150 -220521,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.10131325,21138 -220525,Cc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C)c1,0,0.071561,22741 -220530,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.4295043,4847 -220534,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.3049486,8533 -220547,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.13511325,18616 -220554,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F)C1CC1,0,0.20558953,13619 -220565,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)n1,0,0.28078967,9506 -220568,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1O,0,0.07350505,22662 -220589,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)c1,0,0.13693352,18478 -220609,CC(C)Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.12865418,19095 -220610,Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.09408623,21577 -220620,Cc1ccc(C)c(OCC(=O)Nc2ccccc2N2CCCC2)c1,0,0.3877583,5845 -220621,O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.24931265,11020 -220630,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1cccc(OC)c1,0,0.093993455,21581 -220634,Nn1c(SCC(=O)Nc2ccccc2F)nnc1C1CCCCC1,0,0.0806142,22317 -220635,CC(C)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.46109042,4220 -220636,O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1-c1ccccc1,0,0.6581082,1462 -220655,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Br)cc1,0,0.29599437,8878 -220665,CN(C)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.18507758,14993 -220694,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.053637803,23238 -220721,N#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N,0,0.22209814,12548 -220729,O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.7568006,690 -220739,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.10922159,20588 -220745,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O,0,0.34058818,7250 -220749,Cc1cccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.32659203,7725 -220761,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16388556,16497 -220766,Cc1ccc(CN2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.15278384,17312 -220776,Cc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4cccc(C)c4nc32)cc1,1,0.9621249,3 -220784,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1cccc(C(F)(F)F)c1,0,0.093242995,21629 -220793,CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.4612112,4215 -220796,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.111300334,20432 -220797,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccccc1,0,0.4295109,4846 -220803,COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1)CC2,0,0.34577882,7094 -220813,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc(Br)o1,0,0.18615726,14913 -220820,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1OC,0,0.6347369,1708 -220822,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.14252585,18098 -220824,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccco1,0,0.26608658,10208 -220827,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.08179851,22266 -220835,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)NC2CCCC2)cc1,0,0.05936937,23119 -220849,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.104995996,20894 -220866,CCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.3681536,6413 -220870,Cc1nc(NC(=O)c2ccncc2)sc1C(=O)N(C)C,0,0.27064872,10019 -220874,O=C(Cc1ccc(Br)cc1)N/N=C/c1cccnc1,0,0.29929835,8755 -220879,COc1ccccc1C(=O)NCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.1127161,20321 -220890,O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCc2ccccc2C1,0,0.15443422,17185 -220891,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2C2CCS(=O)(=O)C2)cc1,0,0.12915978,19052 -220899,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccc(O)cc1,0,0.43560717,4730 -220906,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.07094203,22767 -220907,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.07980955,22354 -220908,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1,0,0.10976077,20555 -220913,CC(OC(=O)/C=C/c1cccc(F)c1)C(=O)NC1CCCCC1C,0,0.17965585,15374 -220944,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cccnc1,0,0.15088469,17458 -220967,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1,0,0.49482915,3630 -220970,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCNC(=O)c1ccc(Br)cc1,0,0.0784897,22422 -220986,CCC(C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.1100983,20538 -220998,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(C)cc2)C(=O)[C@]31C,0,0.33727625,7366 -221002,CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O,0,0.12061418,19704 -221005,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.7104024,1029 -221008,COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1C,0,0.11786655,19937 -221026,COc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1,0,0.24409154,11319 -221034,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccccc1F,0,0.087976016,21951 -221035,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3,0,0.1334215,18734 -221040,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccco1)c1cc2ccccc2o1,0,0.23698896,11714 -221053,N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.5497806,2774 -221060,C[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.090575755,21793 -221111,NC(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21,0,0.13114849,18902 -221118,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O,0,0.45024344,4424 -221125,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.22861718,12186 -221131,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3n2C)CC1,0,0.45831874,4274 -221142,Cc1c(C)c2ccc(OC(C)C(=O)NCc3ccccn3)cc2oc1=O,0,0.2114545,13237 -221153,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccc(Br)cc1,0,0.29776767,8811 -221177,CCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21,1,0.9292471,35 -221236,CCOc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.26274887,10355 -221244,CCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.34940314,6969 -221246,O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1C=CS(=O)(=O)C1,0,0.6309041,1744 -221260,CCCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.18921071,14671 -221265,NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.08815754,21939 -221271,CCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC,0,0.61586714,1911 -221311,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.20495868,13652 -221328,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.09231628,21691 -221347,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.413987,5190 -221350,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccccn1,0,0.20093942,13879 -221353,CC(=O)Nc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.31202817,8243 -221377,Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18991587,14630 -221401,COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4cccc(C)c4nc32)cc1,1,0.9587179,8 -221405,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1,0,0.07432094,22623 -221427,Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.17362413,15793 -221454,Cc1c(C)c2ccc(OCC(=O)Nc3cccnc3)cc2oc1=O,0,0.25186422,10880 -221460,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)c1CN1CCCCC1,0,0.76730186,609 -221479,COc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.24576418,11227 -221494,CN(C(=O)c1ccnn1C)C1CCCN(Cc2ccccc2F)C1,0,0.1512231,17430 -221522,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccsc2)cc1,0,0.113262005,20282 -221523,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O,0,0.35285914,6865 -221531,Cc1cccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)n1,0,0.5968953,2156 -221541,Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2F)n1,0,0.089639515,21850 -221545,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl,1,0.23879069,11628 -221564,CCOC(=O)C1CN(S(=O)(=O)c2cccs2)c2ccc(CC(=O)OC)cc2O1,0,0.21359237,13087 -221566,O=C(Nc1ccc(Cl)cc1)c1cc(-c2cccs2)on1,0,0.55321825,2716 -221569,C=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S,0,0.1275889,19172 -221598,O=C(NC(=S)NNC(=O)c1ccco1)c1ccccc1,0,0.21514396,12974 -221605,CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1,0,0.16747744,16227 -221627,O=S(=O)(NCCC1=CCCCC1)c1ccc(F)cc1,0,0.2353416,11800 -221631,O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.1950618,14264 -221636,Cn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1,0,0.15113248,17442 -221656,CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c1c(F)cccc1F,0,0.3420871,7198 -221663,COC(=O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1,0,0.18238218,15168 -221674,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.1036737,20979 -221679,COCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,0,0.06270864,23030 -221684,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1,0,0.62792563,1782 -221688,COc1cccc(OC)c1C(=O)NC(=O)Oc1c(F)cccc1F,0,0.17128244,15948 -221690,O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccs1,0,0.33978042,7276 -221697,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N=Nc1c(O)[nH]c2ccccc12,0,0.327281,7701 -221743,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1,0,0.045334984,23349 -221751,CCOc1cc(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC,0,0.4442747,4566 -221754,O=C(O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.42575192,4917 -221756,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.095469855,21487 -221759,Clc1cccc(-c2noc3ncnc(Nc4ccc5c(c4)OCO5)c23)c1,0,0.67717654,1306 -221779,Cc1csc(NC(=O)CSC2=NCCS2)n1,0,0.26415426,10284 -221785,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)nc1,0,0.6720074,1338 -221799,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.09242179,21685 -221809,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1,0,0.1194403,19788 -221821,COc1ccc(-c2cc(CNS(=O)(=O)c3cc(OC)ccc3OC)on2)cc1,0,0.4279017,4875 -221857,CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,0,0.11266291,20327 -221858,C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S,0,0.19434364,14309 -221864,N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1ccc(F)cc1,0,0.17266762,15862 -221866,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1-n1cccc1,0,0.28499675,9312 -221871,CCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1,1,0.5794496,2366 -221892,c1ccc(NC2=NCCN2CCC2CCCC2)cc1,0,0.20026688,13917 -221908,CC(C)NCC(O)c1ccc(O)c(O)c1,0,0.1381632,18395 -221909,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.17427517,15743 -221916,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0,0.3994963,5533 -221943,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.14758122,17740 -221949,c1ccc(NC2=NCCN2CC2CCCC2)cc1,0,0.19385998,14346 -221956,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)n1,0,0.26485202,10254 -221963,COc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.21925767,12738 -221965,COCCn1nnnc1C(c1cc(OC)ccc1OC)N1CCc2ccccc2C1,0,0.3822145,6008 -221966,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21,0,0.2681652,10118 -221968,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.06361183,23001 -222012,CCCCCc1c(O)nc(SCC(=O)NCC2CCCO2)[nH]c1=O,0,0.12788771,19149 -222022,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(C)=O)(c3cccc(F)c3)CC2)cc1,0,0.1449027,17929 -222029,CCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21,0,0.23793004,11672 -222032,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1F,0,0.4668912,4128 -222056,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nccnc2C(=O)O)c1,0,0.13130043,18890 -222059,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1,0,0.13736156,18446 -222071,COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1,0,0.23455301,11844 -222077,Cc1c(Br)c(C(=O)NNC(=O)c2cccs2)nn1C,0,0.17628323,15585 -222084,CSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.5797327,2363 -222099,NC(=O)C1CCCNC1,0,0.13875969,18350 -222107,Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl,0,0.38728917,5855 -222113,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1C,0,0.068959296,22834 -222118,Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1,1,0.70902926,1039 -222120,COCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.37426654,6232 -222122,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.18635774,14901 -222126,CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.06038665,23095 -222152,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.21437345,13023 -222160,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.219853,12695 -222164,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1,0,0.2068724,13534 -222170,Cc1ccc(F)cc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.18403031,15065 -222175,COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.118336305,19895 -222216,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.18361919,15086 -222235,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.22861314,12187 -222244,CN[C@@H](C)[C@@H](O)c1ccccc1,0,0.17970654,15371 -222250,Cc1cc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c(Cl)cc1Cl,0,0.31658748,8071 -222251,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0,0.30757698,8427 -222260,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,1,0.5044885,3484 -222261,O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1,0,0.15080443,17467 -222263,Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12,1,0.79649466,450 -222278,O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.24659,11181 -222290,O=C1OCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21,0,0.41459104,5175 -222305,COc1cc(C(=O)Nc2cnc(NC(=O)C(C)C)cc2C)cc(OC)c1OC,0,0.36809215,6417 -222318,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2cccc(OC)c2)c1,0,0.45585287,4313 -222331,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.289345,9128 -222353,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,0,0.15122354,17429 -222357,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,0,0.3582689,6723 -222358,N[C@@H](Cc1cnc[nH]1)C(=O)O,0,0.15646093,17037 -222361,NC(N)=NCc1cccc(I)c1,0,0.17473571,15710 -222475,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,0,0.471033,4047 -222504,CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1,0,0.87524694,121 -222533,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,0,0.21617761,12907 -222537,CC(C)NCC(O)c1ccccc1Cl,0,0.22804113,12207 -222547,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,0,0.7688424,597 -222551,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0,0.11604255,20064 -222560,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0,0.19691001,14129 -222574,Nc1c2c(nc3c1CCC3)CCCC2,0,0.5427554,2875 -222584,C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,0,0.25107974,10929 -222585,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,0,0.25698286,10624 -222586,CC1(C)CC1C(=O)N/C(=C/CCCCSCC(N)C(=O)[O-])C(=O)O,0,0.1508176,17464 -222593,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0,0.2676048,10143 -222605,CC(=O)Oc1ccc2c3c1OC1[C@@H](OC(C)=O)C=C[C@H]4[C@H](C2)[NH+](C)CC[C@]314,0,0.3982784,5561 -222615,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C,0,0.09283324,21661 -222634,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,0,0.19649382,14165 -222638,CNC(C)[C@@H](O)c1ccc(O)cc1,0,0.25508833,10719 -222647,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0,0.6482393,1557 -222711,CO[C@@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,1,0.173391,15811 -222720,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0,0.18375282,15076 -222721,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0,0.26162532,10414 -222728,CCC(C)C(N)C(=O)O,0,0.14751449,17746 -222729,CCCCCCCCCC(=O)NO,0,0.23209552,11992 -222732,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,0,0.55520654,2683 -222738,CCCCOC(=O)CC(O)(C(=O)OCCCC)C(C(C)=O)C(=O)OCCCC,0,0.15539202,17124 -222748,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.76895016,596 -222749,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1,0,0.5251904,3142 -222752,OCc1ccc(Cl)cc1Cl,0,0.37387854,6244 -222779,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.13241723,18812 -222783,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+],0,0.17337641,15813 -222790,CCC(C)Sc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1,1,0.9170467,44 -222797,CN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(Cl)cccc2s1,0,0.71311224,1012 -222807,CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O,1,0.47139865,4035 -222824,Cc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.40911758,5288 -222840,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1c[nH]c2ccccc12,0,0.33657882,7381 -222861,CCN1CCc2c(OCC(=O)Nc3ccc(C)cc3)cccc2C1=O,0,0.19948219,13971 -222869,O=C(COc1ccccc1)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.21690784,12864 -222874,Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1C,0,0.15119085,17435 -222887,Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.31347397,8187 -222890,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.251131,10925 -222899,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cccnc2)CC1,0,0.18903966,14684 -222926,CN(C(=O)COc1ccc(Oc2ccccc2)cc1)C1CCS(=O)(=O)C1,0,0.12954919,19014 -222937,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.2808236,9504 -222957,COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2,0,0.28276557,9412 -222968,CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.47558668,3961 -223012,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1ccccc1,0,0.29276407,8995 -223028,COc1ccc(N2CCN(C(CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1,0,0.118009396,19923 -223029,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1,0,0.3667684,6452 -223045,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccccc1,0,0.096828684,21400 -223052,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)no1,0,0.07186356,22730 -223076,COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1091909,20589 -223103,CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)CC1,0,0.08203909,22253 -223109,O=C(CSc1nnc(NC(=O)c2c(F)cccc2Cl)s1)Nc1ccccc1F,0,0.27819788,9640 -223122,CC1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.116741866,20010 -223128,Cc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1C,0,0.20498809,13649 -223166,CCc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.4763154,3945 -223178,COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c(OC)c1,0,0.60646874,2022 -223179,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.34553772,7103 -223184,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc(F)cc1,0,0.107677504,20699 -223186,COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1,0,0.28696242,9237 -223192,CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1,0,0.30074695,8692 -223204,CCc1ccc(NC(=O)CN(C(=O)N2CCN(CC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.09308518,21639 -223214,COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1OC,0,0.2528921,10816 -223215,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C(=O)N2CCN(C)CC2)cc1,0,0.10058386,21184 -223218,COc1cccc(OC)c1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.30789584,8408 -223253,COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.216434,12891 -223267,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1Br,0,0.32411918,7821 -223277,COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1,0,0.15736409,16981 -223290,Cc1cccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1,0,0.27636033,9735 -223315,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.32513255,7793 -223322,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4Cl)CC3)c2O1,0,0.2696225,10056 -223330,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1ccco1,0,0.30352145,8581 -223339,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O,0,0.1158206,20079 -223365,CCOc1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.35462448,6820 -223367,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1,0,0.09630176,21436 -223375,COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1OC,0,0.14461383,17947 -223386,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12,1,0.60827124,2005 -223396,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.10052002,21186 -223439,COCCn1ccc2c(OCC(=O)Nc3ccccc3OC)cccc2c1=O,0,0.19122724,14536 -223444,CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1,0,0.5382833,2946 -223453,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3F)co2)CC1,0,0.2355936,11788 -223477,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2n1,0,0.10294495,21027 -223483,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1,0,0.26791522,10125 -223486,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1ccccn1,0,0.38003713,6071 -223508,COc1ccc(CCN=C(N)NS(=O)(=O)c2cc(F)ccc2OC)cc1,0,0.23547755,11793 -223517,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.21440493,13021 -223518,CCOc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.23736596,11695 -223531,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1Cl,0,0.20292579,13759 -223540,CCN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.16863412,16154 -223568,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccccc1C(F)(F)F,0,0.110388994,20514 -223577,Cc1cccn2cc(CNS(=O)(=O)c3ccc4ccccc4c3)nc12,0,0.42772257,4881 -223598,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.25504667,10722 -223599,O=C(C1COc2ccccc2O1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,0,0.63255996,1729 -223603,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc(C)c1C,0,0.43374708,4763 -223605,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.24561377,11235 -223607,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.24864417,11060 -223631,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccncc1,0,0.17203273,15900 -223640,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.14432843,17966 -223641,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.24474841,11283 -223657,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.09297938,21644 -223658,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.29654208,8856 -223666,CCc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)c1,0,0.2547753,10731 -223667,COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1,0,0.36267757,6588 -223681,Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n(N)c1=O,0,0.12589534,19293 -223684,CCc1c(C)nc(SCC(=O)N2CC(C)OC(C)C2)[nH]c1=O,0,0.10441265,20938 -223709,CN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCCO3,0,0.6774272,1303 -223715,COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2cc1OC,0,0.46630847,4139 -223717,COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2cc1OC,0,0.8001507,432 -223727,Cc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1C,0,0.13048996,18946 -223738,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC,0,0.10187009,21099 -223769,Cc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.14455609,17951 -223770,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1F,0,0.11692861,20004 -223773,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCC(C)C,0,0.13251743,18806 -223774,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)c1,0,0.25351387,10787 -223780,Cc1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.08884065,21899 -223782,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.10850132,20636 -223786,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nncc1=O,0,0.11370713,20254 -223800,Cc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.061798196,23060 -223866,O=C1CC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21,0,0.11635966,20042 -223874,O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16971785,16065 -223881,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.10190594,21096 -223882,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1,0,0.1083204,20645 -223903,COc1ccccc1-n1ccnc(SCC(=O)NCc2ccccc2Cl)c1=O,0,0.2345552,11843 -223917,CC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,0,0.14468312,17943 -223931,CCn1c(SCC(=O)N(C)c2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.38404012,5950 -223955,COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,1,0.1531058,17282 -223973,COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.2692012,10071 -223998,COC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.07575165,22544 -224051,COC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.12956622,19013 -224058,COc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.2399807,11567 -224064,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(CC)CC)c3nc4c(C)cccc4s3)cc2)CC1,0,0.3270912,7708 -224065,CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3,0,0.24532555,11249 -224068,CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2c(OC)ccc(OC)c2s1,0,0.5426031,2879 -224084,CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.12400642,19445 -224086,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.31099278,8287 -224090,COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1,0,0.31684592,8061 -224117,Cc1ccc(N2CC(NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.07912953,22390 -224119,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccco1,0,0.14911593,17590 -224126,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(OC)ccc2OC)c2ccccc21,0,0.114584066,20185 -224128,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1F,0,0.040882748,23384 -224142,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1,0,0.12047917,19711 -224159,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,0,0.12632076,19265 -224167,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2,0,0.17030434,16014 -224197,COc1ccc(C(=O)NCCS(=O)(=O)NCc2cccnc2)cc1,0,0.17856632,15444 -224203,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.21371226,13077 -224205,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccco2)cc1,0,0.13203132,18833 -224221,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2ccc(Cl)cc2s1,0,0.78802127,497 -224226,Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.28154874,9465 -224251,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.11632161,20045 -224253,COc1ccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)cc1OC,0,0.19597244,14195 -224270,O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1,0,0.09382942,21593 -224272,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.071706034,22736 -224282,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccccc1,0,0.07338051,22669 -224292,CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,0,0.2794398,9579 -224300,COc1cccc(N2CC(C(=O)Nc3c(C(N)=O)oc4ccccc34)CC2=O)c1,0,0.12566374,19316 -224306,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2,0,0.09799331,21330 -224326,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.13821378,18389 -224354,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.36277837,6585 -224361,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1F,0,0.2861175,9266 -224374,COc1cccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)c1,0,0.13918085,18323 -224385,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.16594024,16335 -224389,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.13165231,18858 -224412,Cc1ccccc1NC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.09324098,21630 -224413,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCC2,0,0.14320794,18047 -224424,CC(C)(C)NC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.1679092,16193 -224431,CCOc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1,0,0.18899497,14688 -224438,CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1OCC,0,0.09866855,21290 -224451,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1cccc(F)c1,0,0.15391392,17220 -224454,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c(c1=O)SCC2,0,0.10089631,21165 -224471,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccc(F)c1,0,0.13601315,18547 -224496,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.079289086,22382 -224527,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)C1CC1,0,0.108756796,20616 -224531,O=C1CC(NS(=O)(=O)c2ccccc2F)CN1c1ccc2c(c1)OCCO2,0,0.1443021,17971 -224568,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCC3)cc1,0,0.23773508,11680 -224570,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCC2,0,0.16760167,16220 -224582,CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.0708333,22769 -224587,COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.29907274,8766 -224596,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.11641428,20038 -224603,CCCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1,0,0.11966082,19771 -224608,Cc1cccn2c(=O)nc(SCC(=O)c3ccccc3)nc12,0,0.24695031,11163 -224610,CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.088832624,21901 -224611,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.064497806,22978 -224623,CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2)CC1,0,0.13948606,18307 -224625,Cc1cccn2c(=O)nc(SCC(=O)NCCc3ccccc3)nc12,0,0.13049807,18944 -224629,NC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.061400954,23074 -224639,COc1ccc(N2CCN(S(=O)(=O)CCNS(=O)(=O)c3ccccc3)CC2)cc1,0,0.1725492,15870 -224688,O=C1CCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2N1CCC3,0,0.29108426,9056 -224699,O=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CCC3,0,0.26205406,10390 -224728,CC(C)CN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.10157891,21124 -224765,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC1,0,0.031212695,23417 -224787,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1,0,0.079075195,22397 -224788,O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.1454432,17889 -224825,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)C1,0,0.31067404,8292 -224851,Cc1ccc2nc(SCC(=O)Nc3ccccc3F)nc(=O)n2c1,0,0.14816138,17683 -224857,Cc1ccc(CNC(=O)CSc2nc(=O)n3ccccc3n2)cc1,0,0.15842143,16894 -224860,Cc1cccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc12,0,0.24254464,11418 -224867,O=C(CC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.10387935,20966 -224872,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)C(=O)c1c[nH]c2ccccc12,0,0.19309705,14396 -224876,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.10645065,20778 -224884,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2C)cc1,0,0.16144858,16686 -224900,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccccc2)cc1,0,0.16838764,16168 -224924,Cc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCN(C)CC2)cc1,0,0.19679636,14137 -224929,CN1CCN(C(CNC(=O)c2ccc(Br)o2)c2ccc(F)cc2)CC1,0,0.27075827,10014 -224937,CCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.19794412,14072 -224943,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2ccccc21,0,0.2631794,10332 -224977,CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1,1,0.54025996,2914 -224995,CN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.081105016,22303 -225007,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCCc1ccccc1,0,0.08778477,21966 -225010,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C(C)(C)C)CS(=O)(=O)C4)CC2=O)cc1C,0,0.11003762,20541 -225018,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.14860387,17647 -225042,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC,0,0.20728372,13509 -225054,O=C1CCc2cc(NS(=O)(=O)c3ccc(Br)cc3)cc3c2N1CC3,0,0.34452286,7132 -225058,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1,0,0.24851972,11067 -225067,CN1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.4466373,4507 -225075,CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1,1,0.86466855,151 -225078,COC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.19340453,14379 -225089,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2C)SCC3)no1,0,0.1518886,17379 -225108,O=C([O-])c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.6712107,1355 -225111,Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccccc2)cc1,1,0.70818245,1048 -225126,Oc1ccccc1N=N/C(=N/Nc1ccccc1O)c1ccccc1,0,0.8021818,422 -225132,O=C(CSc1nc2ccccc2s1)NCc1cc([N+](=O)[O-])ccc1O,0,0.3829112,5988 -225133,COC(=O)Cn1c(N)[n+](Cc2ccccc2)c2ccccc21,0,0.32280892,7877 -225136,c1ccc2c(c1)[nH]c1ccncc12,0,0.32597998,7755 -225146,Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.9845553,1 -225148,O=[N+]([O-])c1ccccc1Nc1cccnc1,0,0.21087769,13268 -225171,O=[N+]([O-])c1ccc(C[n+]2ccccc2)cc1,0,0.2885612,9171 -225203,O=C(Cc1ccccn1)c1ccc(F)cc1,0,0.2503973,10962 -225204,O=S(=O)(c1ccccc1)c1cnc2ccccc2c1,0,0.5312992,3041 -225212,Brc1cc2ccccc2[n+](Cc2ccccc2)c1,0,0.5398243,2922 -225223,Cc1ccc(S(=O)(=O)/N=c2\scc(C)n2C)cc1,0,0.33121058,7563 -225224,Cc1nc(/N=C\c2ccc(N(C)C)cc2)sc1C,0,0.5602603,2617 -225231,Cc1ccc(-c2cc(-c3ccccc3)no2)cc1,0,0.5574199,2650 -225244,C/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(N)cc1,0,0.68697506,1224 -225252,CC1CC(C)(C)CC(=O)C1C(=O)c1ccccc1,0,0.2013585,13856 -225259,CC(=O)Nc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.13382378,18708 -225274,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.28294823,9407 -225348,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1ccccc1Cl,0,0.5254596,3137 -225352,Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1,0,0.36219442,6600 -225381,Cc1c(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c(=O)n1C,0,0.13687156,18482 -225393,CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1,0,0.35427976,6834 -225405,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc2c(c1)OCO2,0,0.11270224,20322 -225408,Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)nc(=O)n2c1,0,0.19679211,14138 -225412,Cc1ccn2c(=O)nc(SCC(=O)c3ccccc3)nc2c1,0,0.21177882,13207 -225417,Cc1cc(NC(=O)CSc2nc(=O)n3cc(Cl)ccc3n2)no1,0,0.2505276,10956 -225430,CCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.648292,1555 -225433,COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.15887295,16861 -225436,COc1ccccc1C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2,0,0.38711584,5861 -225438,COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1,0,0.3117393,8254 -225447,CCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)C1,0,0.13261819,18800 -225457,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc(F)cc1,0,0.26497707,10248 -225470,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N,1,0.49609375,3613 -225475,CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.115937315,20074 -225477,O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1cccc(F)c1,0,0.25215182,10858 -225479,CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C,1,0.59088117,2231 -225480,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.14864285,17642 -225488,Cc1ccn2cc(CNS(=O)(=O)c3ccc4ccccc4c3)nc2c1,0,0.4349217,4744 -225496,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc(F)cc1F,0,0.30771363,8418 -225500,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.1479191,17706 -225502,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1OC,0,0.113322236,20280 -225543,COc1ccccc1NC(=O)CSc1nccn1Cc1ccc(F)cc1,0,0.18533531,14965 -225548,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.24938013,11015 -225550,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3)cc3c2N1CC3,0,0.18268171,15142 -225558,O=C1Cc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2N1CCC3,0,0.18515836,14987 -225587,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1,0,0.17531957,15657 -225602,Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cccc1[N+](=O)[O-],0,0.11175265,20398 -225604,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,0,0.13356978,18722 -225621,Cc1cc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)no1,0,0.20239122,13795 -225625,COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.17742786,15512 -225633,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)ccc1F,0,0.12391053,19455 -225634,Cc1cc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c(C)c1,0,0.21230021,13183 -225639,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1,0,0.15339467,17249 -225656,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCCc2ccccc2)c2ccccc21,0,0.070595905,22778 -225666,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cccs2)c1,0,0.31657192,8072 -225673,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1,0,0.6122031,1953 -225675,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.6718491,1341 -225679,O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.23000728,12105 -225688,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1,0,0.18371303,15079 -225703,CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2cc(OC)c(OC)cc2s1,0,0.71827793,964 -225708,CC1CN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(Cl)cccc4s3)cc2)CC(C)O1,0,0.55548126,2676 -225714,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,0,0.13737074,18445 -225720,COc1ccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)cc1,0,0.14603813,17850 -225721,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,0,0.09294906,21648 -225724,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.14238507,18113 -225742,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.09047551,21800 -225755,COc1cccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.0827657,22221 -225785,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1,0,0.18843034,14734 -225786,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.2614134,10433 -225787,COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccco3)CC2)cc1,0,0.25724098,10616 -225793,COc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.08203063,22255 -225798,COc1ccc(NC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1,0,0.33895585,7305 -225803,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)no1,0,0.120704755,19701 -225806,CC1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)CC(C)O1,0,0.12748972,19179 -225820,COc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)cc(OC)c1OC,1,0.7110021,1026 -225822,Cc1ccc(C(CNC(=O)c2ccco2)N2CCN(C)CC2)cc1,0,0.18488996,15006 -225828,CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.15190779,17378 -225834,Cc1csc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)n1,0,0.20882586,13400 -225852,O=C1CC(NS(=O)(=O)c2cc(F)ccc2F)CN1c1ccc2c(c1)OCCO2,0,0.124561764,19397 -225865,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,0,0.28912437,9143 -225899,COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCOCC4)c32)cc1,0,0.214304,13033 -225926,O=C(c1ccccc1)n1c(=O)cc[nH]c1=O,0,0.16340843,16537 -225958,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1,0,0.17729366,15526 -225966,O=C(CNC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)OCc1ccccc1,0,0.08709152,22001 -225967,COc1ccc(-c2c(C(=O)O)c(-c3ccccc3)cn2C)cc1,0,0.495985,3615 -225977,Cc1sc(NC(=O)C2=COCCO2)c(C(N)=O)c1C,0,0.4498222,4436 -225979,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OCc1ccccc1,0,0.18507667,14994 -226002,COc1ccc(C(=O)NOCc2ccccc2)cc1,0,0.23332669,11922 -226015,CCCCCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.31651366,8075 -226016,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.56738436,2528 -226022,Cc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1C,0,0.10711877,20731 -226025,COc1ccc(CCC(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.2307727,12067 -226047,Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1,0,0.16710384,16260 -226050,CN(C)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,0,0.2816562,9460 -226078,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.13277006,18788 -226097,CCOC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.06316514,23017 -226101,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1,0,0.2531771,10801 -226121,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1,0,0.27957365,9572 -226126,CC1CCCCC1NC(=O)c1c(O)nc2ccccn2c1=O,0,0.19399162,14331 -226136,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(F)c2)cc1,0,0.26979837,10050 -226149,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1,0,0.23233867,11978 -226152,CCNC(=O)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.07602348,22528 -226154,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.24349445,11352 -226179,CN(C(=O)CSc1nc2[nH]ncc2c(=O)[nH]1)c1ccccc1,0,0.22170848,12575 -226192,O=C1CC2(CCN(C(=O)c3c(F)cccc3F)CC2)Oc2ccccc21,0,0.06332948,23010 -226204,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CCCCC1,0,0.105244994,20878 -226215,CCOc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.24251755,11419 -226221,CC1C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4F)cc1c32,0,0.22788383,12217 -226228,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.1296898,18999 -226229,O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.07580072,22539 -226234,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(=O)n(C)c1=O,0,0.20230632,13802 -226239,CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.26282683,10353 -226243,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)c1,0,0.49061546,3708 -226265,CC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)CC1,0,0.13318074,18754 -226280,NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.08478061,22122 -226282,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)CCC2=O)c1,0,0.30229095,8621 -226340,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)Nc3ccccc3)co2)CC1,0,0.30155134,8649 -226352,CN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.70730263,1055 -226355,CN(C)CCCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCC2,0,0.1581136,16918 -226367,COc1ccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,0,0.1540068,17211 -226372,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc12,0,0.6316435,1734 -226378,COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)C3=COCCO3)nc12,0,0.5653874,2560 -226391,CC(=O)N/C(=C/c1cccnc1)C(=O)Nc1ccc(Cl)cc1,0,0.15544717,17119 -226401,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n12,0,0.091103,21757 -226405,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1OC,0,0.09948183,21240 -226413,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.30148602,8655 -226420,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1,0,0.12662667,19238 -226424,COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)[nH]c2c1,0,0.2277873,12222 -226425,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.26625207,10196 -226434,CCc1nc(SCC(=O)Nc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.23252209,11970 -226435,COc1cccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)c1,0,0.2569125,10630 -226442,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)cc1,0,0.18809408,14763 -226477,CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(Cl)cccc2s1,0,0.72244376,924 -226497,Cc1ccn2c(=O)nc(SCC(=O)N3CCCCC3)nc2c1,0,0.1023707,21069 -226498,Cc1ccc(NC(=O)C(=O)NCCCN2CCCC2=O)cc1,0,0.09162637,21727 -226501,CCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O,0,0.5061962,3454 -226503,COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)Nc4ccccc4)co3)CC2)cc1,0,0.23568381,11783 -226510,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1nccs1,0,0.071800575,22733 -226541,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)cc1,0,0.15791807,16939 -226555,CN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.10352002,20991 -226567,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(Br)cc2s1,0,0.53063196,3049 -226576,CCOc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccc(F)cc3)n(C)c12,0,0.39783648,5574 -226582,CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2O1,0,0.15101877,17450 -226599,CC1(C)Cc2cccc(OCC(=O)NCc3cccs3)c2O1,0,0.16285482,16573 -226611,O=C(CSc1nc2ccccc2o1)N1CCOCC1,0,0.10657783,20767 -226624,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.2125999,13156 -226641,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccc(F)cc1,0,0.09846092,21301 -226643,O=C(Nc1nnc(SCCN2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11205539,20374 -226644,Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.13258298,18803 -226648,Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1,0,0.17257196,15868 -226649,O=C(COc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1,0,0.2342795,11860 -226653,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4)cc1c32,0,0.28585887,9281 -226664,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.0754042,22569 -226689,COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cc(C)on2)c1,0,0.22356915,12472 -226691,O=C(NCc1ccccc1Cl)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.20307678,13750 -226693,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3F)nnc2n1,0,0.106139906,20801 -226698,O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccco1,0,0.3935068,5682 -226722,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.14190601,18149 -226724,CCOc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2,0,0.3565711,6767 -226729,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccc(F)cc1,0,0.17142738,15939 -226768,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc([N+](=O)[O-])c1,0,0.17225318,15893 -226773,Cc1ccc2nc(SCC(=O)NCCc3ccccc3)nc(=O)n2c1,0,0.118810974,19860 -226778,COc1ccc(C(CNC(=O)C(=O)NC2CCCC2)N2CCN(C)CC2)cc1,0,0.09728467,21377 -226784,CC(=O)c1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.23338707,11917 -226794,CCn1c(SCC(=O)N2CCCC2)nc2c(c1=O)SCC2,0,0.07465767,22608 -226807,O=C(c1ccccc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.10925459,20584 -226823,COc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4OC)CC(=O)N3C2)cc1,0,0.62700236,1792 -226830,C[C@@H]1[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,0,0.10532973,20871 -226835,CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C,0,0.24616662,11209 -226841,C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO,0,0.45608255,4309 -226843,Cc1nccc2c1[nH]c1ccc(Br)cc12,0,0.5981241,2139 -226854,Cc1ccc(N2CC(C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)CC2=O)cc1,0,0.2906956,9071 -226858,CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)C1=O,0,0.41598555,5135 -226865,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1,0,0.17012206,16028 -226900,COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.1601871,16776 -226908,NC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.09128519,21745 -226931,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.096270874,21440 -226940,Cc1ccccc1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09422421,21570 -226943,CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2C1=O,0,0.110800095,20479 -226948,O=C(COC(=O)c1cc(Br)ccc1O)NCC1CCCO1,0,0.12607001,19282 -226962,COc1cccc(NCc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2C2CCCCC2)c1,0,0.058099832,23146 -226972,C/C=C/c1ccc2c(c1)OCO2,0,0.48794943,3749 -226978,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.2497357,10994 -226991,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)noc2C)cc1OCC,0,0.16810516,16185 -226998,COc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.27204067,9954 -227024,Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C,0,0.24157478,11463 -227044,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.10365462,20980 -227051,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCSc1ccc(F)cc1,0,0.19297422,14406 -227060,COCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10299857,21021 -227076,CCC(C)N(C(=O)CSc1nnc(C)n1C)C1CCS(=O)(=O)C1,0,0.065181784,22958 -227099,CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)N(C)C)c1C,0,0.13345483,18733 -227124,Cc1cc(C)c(NC(=O)CNC(=O)Cc2sc(C)nc2-c2ccc(F)cc2)c(C)c1,0,0.41821498,5085 -227125,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O,0,0.15185462,17381 -227126,Cc1nc2ccccc2c(C)c1CC(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.48737133,3759 -227136,CC1CCC2(CC1)NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O,0,0.0634089,23009 -227139,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.054472227,23222 -227151,COc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25334647,10795 -227168,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C,0,0.30964655,8346 -227171,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(C)Oc1ccc(Cl)cc1,0,0.16856034,16160 -227182,Nc1cc(C(=O)OCC(=O)N2CCCC2=O)ccc1Cl,0,0.1302226,18969 -227206,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)c1,0,0.3711614,6318 -227210,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.22089124,12635 -227215,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccncc3)c2)cc1F,0,0.32747906,7695 -227216,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.07494508,22591 -227220,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.13840643,18376 -227225,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1cccc(C(F)(F)F)c1,0,0.13402449,18697 -227230,CCCCn1c(N)c(N(CC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.20860156,13409 -227242,CC1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1,0,0.13042691,18956 -227268,CN(C)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1[N+](=O)[O-],0,0.15552494,17113 -227274,O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.22470048,12404 -227288,COc1ccc(NC(=O)CN(C)C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cc1,0,0.117898494,19933 -227297,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.17517003,15669 -227298,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1,0,0.0532102,23247 -227303,CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.06954953,22815 -227306,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2)cc1,0,0.14839768,17661 -227313,CCc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.07510885,22585 -227317,CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C,0,0.33876973,7309 -227330,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1,0,0.21005806,13321 -227344,CC1CC1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.10611774,20803 -227346,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.13603984,18542 -227350,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(Cl)cc1Cl,1,0.23330967,11924 -227355,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.093505055,21613 -227358,CC(=O)Nc1ccc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1,0,0.12562259,19320 -227367,O=C(Nc1cc(Cl)ccc1F)C1=COCCO1,0,0.2462808,11202 -227371,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)NC2CCCCC2)cc1,0,0.07361562,22658 -227386,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3cc(F)cc(F)c3)oc(C)c12,0,0.17097872,15963 -227408,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.33474976,7444 -227451,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C,0,0.08955166,21855 -227531,COc1cccc(CN(C)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1OC,0,0.062228877,23047 -227541,O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19516097,14260 -227551,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2ccccc2cc1O,0,0.5980807,2140 -227553,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.14829072,17670 -227557,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(OC)cc3)CC2)cc1,0,0.20062588,13893 -227563,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.21476306,12994 -227584,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C1CCS(=O)(=O)C1,0,0.06769649,22882 -227594,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.17034912,16009 -227606,O=C(COC(=O)c1nc(Cl)ccc1Cl)NNC(=O)c1ccccc1,0,0.14766484,17732 -227608,CC(=O)c1cc(Cl)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27595848,9755 -227610,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.052968126,23254 -227613,CCc1ccc(OCC(=O)NNC(=O)c2c(CC)noc2C)cc1,0,0.106521025,20773 -227617,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.2066281,13555 -227632,CCCN(C(=O)c1cc(Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.2152978,12963 -227633,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.19295749,14408 -227634,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(OC)c1,0,0.09950646,21238 -227638,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)NC(=O)NC1CCCCC1,0,0.062031046,23052 -227647,Cc1c(C(=O)N2CCC(C(N)=O)CC2)oc2ccc(Br)cc12,0,0.20062038,13894 -227651,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.095658,21474 -227656,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.1619911,16643 -227671,COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)c1,0,0.50606716,3457 -227679,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1CCc1ccccc1,0,0.096401796,21424 -227680,Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1,0,0.34678,7049 -227694,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2SC)CC1,0,0.20383485,13714 -227723,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1-n1cncn1,0,0.3054778,8513 -227760,COc1ccccc1CNC(=O)COC(=O)c1ccccc1-c1ccccc1,0,0.39517176,5638 -227761,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12844923,19108 -227763,O=C1CN(C(=O)COc2c(Cl)cccc2Cl)c2ccccc2N1,0,0.30128676,8663 -227771,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1,0,0.13353221,18727 -227773,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.1697183,16064 -227775,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.23566917,11785 -227789,CC(C)CCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10235697,21070 -227794,Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.114322,20207 -227797,Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)no1,0,0.2994088,8748 -227798,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1,0,0.19093572,14556 -227804,Cc1cc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)no1,0,0.109020084,20600 -227813,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1CC,0,0.2380859,11663 -227817,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)NCc1ccccc1,0,0.17111994,15955 -227832,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2ccccc2Cl)cc1,0,0.10138673,21134 -227833,COCCN(C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09783425,21338 -227845,C=CCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.13511834,18615 -227850,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.25902718,10538 -227854,N#CC1(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)CCCCC1,0,0.321074,7937 -227860,Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)nc1,0,0.27776408,9660 -227861,CCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.11050963,20502 -227868,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3104161,8307 -227871,COc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.3026156,8610 -227879,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1,0,0.11784809,19938 -227891,COc1ccc(NC(=O)CN(C)C(=O)c2cc(C)on2)cc1,0,0.14188331,18153 -227904,COc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.12577692,19307 -227909,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.07196185,22724 -227920,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.1308811,18925 -227924,COC(=O)CCCNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1147566,20173 -227932,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O,0,0.105201915,20881 -227937,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.07452927,22613 -227945,Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.22840394,12193 -227958,Cc1ccc(NC(=O)CNC(=O)c2ccc(Br)o2)nc1,0,0.110824265,20476 -227981,CC(NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1,0,0.113987595,20232 -227991,COc1ccc(CNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.072568804,22696 -227994,COc1ccc(C(CNC(=O)CSc2ccc(Br)cc2)N2CCOCC2)cc1,0,0.29166484,9042 -228003,CC(C)Cn1c(N)c(C(=O)CSc2nccn2C)c(=O)n(C)c1=O,0,0.12383499,19462 -228004,Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1cccc(Cl)c1,0,0.18731235,14821 -228010,Cn1ccnc1SCC(=O)NC1(C#N)CCCCC1,0,0.11902895,19834 -228011,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.17202115,15902 -228016,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.10498119,20896 -228026,CCCCn1c(N)c(N(CCC(C)C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.08497389,22111 -228050,Nc1nnc(SCC(=O)NC2CCCCCC2)s1,0,0.12283171,19540 -228072,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccn1,0,0.049358875,23308 -228075,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1NCCO,0,0.0933143,21623 -228128,COc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.11942662,19790 -228134,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.31879476,8001 -228135,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.062331077,23045 -228138,Cc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1,0,0.26293582,10345 -228148,O=C(CSc1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.1849722,14999 -228152,CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1,0,0.07909306,22395 -228164,CCCCCN(C(=O)CCC(=O)OCc1ccccc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.30282724,8602 -228174,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.11854216,19878 -228176,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC,0,0.1562214,17053 -228177,Cc1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)o1,0,0.2889085,9157 -228182,CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)NC1C,0,0.12699921,19211 -228183,COc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)c(OC)c1,0,0.19349569,14374 -228199,O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.05649599,23183 -228225,Cc1ccc(CN2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,0,0.1562146,17055 -228231,CCOC(=O)C1=C(COC(=O)c2ccc(C)s2)NC(=O)NC1C,0,0.23401473,11883 -228241,O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1,0,0.23338242,11918 -228254,CCOc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1OCC,0,0.14235258,18116 -228259,CC(C)CN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19764282,14086 -228275,COCCN(C(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15142293,17417 -228285,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCOCC1,0,0.07868532,22415 -228289,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.18073055,15288 -228297,COc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1,0,0.16373438,16508 -228309,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC(C)O1,0,0.10326399,21007 -228318,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSC(=S)N1CCCC1,0,0.068205684,22862 -228329,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(-n2cccc2)c1,0,0.20521645,13634 -228333,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.23401992,11882 -228355,COC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.09791808,21334 -228356,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.05636753,23185 -228363,COc1ccccc1C(=O)NCCC(=O)NN1C(=O)NC2(CCCCC2)C1=O,0,0.030481592,23419 -228396,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.14986871,17538 -228426,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.15012963,17517 -228432,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.5455564,2836 -228439,Cc1cccc(C(=O)NCC(=O)OCCOc2ccccc2Cl)c1,0,0.1627507,16580 -228459,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCn1c(=O)oc2ccccc21,0,0.12196562,19615 -228467,N#Cc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1C#N,0,0.1147574,20172 -228470,COCCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15484582,17155 -228493,CC(C)NC(=O)CSc1ccccc1C(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.09387318,21589 -228497,CCOc1ccccc1N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1,0,0.1004589,21188 -228505,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1,0,0.4349941,4741 -228506,CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NCC1CCCO1,0,0.07688383,22492 -228515,CCC1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1,0,0.16376771,16505 -228522,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccs1,0,0.11836838,19892 -228524,C=CCn1c(SCC(=O)N(CCC)C2CCS(=O)(=O)C2)nnc1-c1ccccc1OC,0,0.117145374,19988 -228537,Cc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.11062246,20492 -228552,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1,0,0.14583392,17868 -228556,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.18296549,15116 -228562,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.17289302,15852 -228575,Cc1ccccc1N=C1SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14182915,18156 -228581,Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.095681615,21473 -228583,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC(C)O1,0,0.21146902,13236 -228584,Cc1cc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)cc1Br,0,0.10535897,20869 -228593,Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.18186171,15217 -228599,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.14277627,18078 -228607,O=C1COc2ccc(C(=O)COC(=O)c3ccccn3)cc2N1,0,0.15880579,16865 -228612,CCOC(=O)C1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1,0,0.14050828,18228 -228615,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C1=O,0,0.1595214,16813 -228623,CCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1,0,0.15123694,17426 -228629,Cc1cc(C)c(C(=O)COC(=O)CNC(=O)c2ccccc2C)c(C)c1,0,0.15292121,17298 -228638,Cc1cnc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cn1,0,0.06736302,22895 -228646,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c(=O)[nH]c1=O,0,0.1700836,16033 -228656,CN(C(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccccc1,0,0.111037314,20458 -228666,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.20072664,13886 -228672,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.1977735,14077 -228705,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])NC(=O)NC1C,0,0.21917936,12748 -228706,Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1,0,0.4561397,4307 -228712,Nc1c(Cl)cc(C2=NCCn3nc4ccccc4c32)cc1Cl,0,0.69812065,1133 -228714,COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.3879857,5835 -228723,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C(C)(C)C)cc3)c2)CC1,0,0.3071964,8436 -228736,Cc1ccccc1OCCC(=O)OCC(=O)Nc1c(F)cccc1F,0,0.045876417,23344 -228766,Cc1c(C(=O)OCC(=O)N2CCC(C)CC2)oc2ccccc12,0,0.11115341,20445 -228768,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.17448266,15731 -228798,O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1,0,0.35149089,6914 -228802,Cc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.078005,22443 -228804,O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(CO)cc1,0,0.33158156,7547 -228813,O=C(NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.6454096,1592 -228816,COc1ccc(C(C)=O)cc1COC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11117053,20443 -228819,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(Cl)cc4)CC3)c2c1C,0,0.4464212,4516 -228828,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.15589449,17080 -228829,N#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1,0,0.12892349,19075 -228845,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.22433229,12423 -228848,Cc1ccc(N=C2SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl,0,0.42271227,4995 -228858,Cc1ccnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1,0,0.20995946,13322 -228871,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccccc2s1,0,0.24265538,11413 -228889,COCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12075921,19698 -228893,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.11483779,20160 -228897,COCCCN(C(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17760563,15495 -228904,C=CCN1C(=O)c2ccc(C(=O)N(CC(C)C)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O,0,0.15111448,17447 -228905,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.05021682,23300 -228913,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccs2)c(=O)[nH]c1=O,0,0.23499137,11815 -228919,COCCN(C(=O)CSc1nnc(-c2ccccc2OC)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.076558925,22507 -228928,N#Cc1ccc(CSc2nnc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)s2)cc1,0,0.37092194,6323 -228929,Cc1cc(C)n2nc(C(=O)OCC(=O)N3CC(C)CC(C)C3)nc2n1,0,0.047625665,23328 -228932,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O,0,0.20349203,13730 -228934,CCCCn1c(N)c(N(CCOC)C(=O)c2cnccn2)c(=O)[nH]c1=O,0,0.12621135,19274 -228936,O=C(CSc1nnc(-c2ccccc2)o1)Nc1c(F)cccc1F,0,0.12344376,19498 -228949,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.13714191,18462 -228959,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O,0,0.11553921,20109 -228967,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21399872,13050 -229000,COc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3Cl)o2)cc1,0,0.30582672,8498 -229003,CCc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1,0,0.069223315,22825 -229005,COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.042695276,23373 -229014,CC1CCC(NC(=O)c2ccc(COc3ccccc3)o2)CC1,0,0.17701323,15546 -229023,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1[N+](=O)[O-],0,0.37766075,6137 -229031,CCC(C)N(C(=O)COc1ccc(-c2nnco2)cc1)C1CCS(=O)(=O)C1,0,0.10010695,21206 -229047,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCOc1ccccc1C,0,0.09608838,21451 -229093,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.09654004,21414 -229094,COc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.11081833,20477 -229105,Cc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.24102165,11491 -229113,COc1ccccc1NC(=O)C(C)OC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.11564361,20098 -229126,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)c1,0,0.16342528,16533 -229152,COc1ccccc1NC(=O)COC(=O)CCn1c(C)csc1=O,0,0.056000125,23195 -229159,CCCCCN(C(=O)CCC(=O)OCCOc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.21779945,12817 -229189,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCCC1,0,0.11988395,19752 -229195,COCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09623086,21444 -229198,CCC(C(=O)OCC(=O)NC(=O)c1ccccc1OC)c1ccccc1,0,0.20318627,13740 -229204,CCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2860272,9270 -229205,Cc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.16010821,16782 -229211,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(C)C)c1C,0,0.46294776,4190 -229233,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.069932364,22801 -229256,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1,0,0.24611999,11211 -229259,CSCCC(NC(=O)COc1ccccc1)C(=O)NC1CCC(C)CC1,0,0.050946422,23289 -229271,CC1CCC(NC(=O)C2COc3ccccc3O2)CC1,0,0.22224592,12542 -229286,CC1CC(C)CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1,0,0.31851932,8012 -229290,CN(c1ccc(OCC(=O)OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3633904,6561 -229320,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(OC(F)F)c1,0,0.13193993,18843 -229327,CC(Oc1ccc(Br)cc1)C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1,0,0.13222092,18824 -229333,COc1cccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c1,0,0.12048461,19709 -229375,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1nccs1)C2=O,0,0.108263284,20650 -229380,CCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1626172,16591 -229382,CSc1ccccc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,1,0.46831247,4102 -229405,O=C(CCC(=O)c1cccs1)NNC(=O)c1cccc(Cl)c1,0,0.13370937,18713 -229410,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.09706755,21388 -229417,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.08286273,22218 -229419,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.14935994,17571 -229438,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)N1CCOCC1,0,0.048049986,23322 -229450,CCN(C(=O)C(C)OC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.11908064,19828 -229459,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2)CC1,0,0.23102075,12057 -229490,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N3CCCC3)cc2)cc1C,0,0.2243537,12420 -229493,C=CCN(CC=C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.23489887,11825 -229495,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1,0,0.09040832,21806 -229496,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccncc2)c1,0,0.06681524,22908 -229524,Cc1c(NC(=O)C(C)Oc2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.21846707,12785 -229540,CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1N1CCCC1,0,0.18210724,15188 -229545,Cc1ccc(C)c(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.12670018,19233 -229549,Cc1cc2occ(CC(=O)N(CCC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2cc1C,0,0.2527582,10824 -229559,CC(C)CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12021149,19724 -229565,CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C1=O,0,0.36316773,6569 -229568,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.123480566,19493 -229585,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20314474,13745 -229609,CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CCCCC1,0,0.08683216,22017 -229610,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1,0,0.23509476,11811 -229620,O=C(NCCCN1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.1737935,15777 -229666,COc1ccc(OC)c(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1,0,0.110764116,20486 -229676,Cc1cc(C)cc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.08890283,21894 -229679,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.13766652,18430 -229691,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.095035486,21518 -229716,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)NCC1CCCO1,0,0.06068901,23091 -229717,COc1ccc(OC)c(-c2csc(NC(=O)C3=COCCO3)n2)c1,0,0.47912884,3896 -229739,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)c([N+](=O)[O-])c1,0,0.11550257,20112 -229765,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13690269,18480 -229793,CC(=O)Nc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.06873799,22842 -229806,O=C(Nc1ccccc1N1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.14982396,17542 -229809,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1,0,0.13249794,18808 -229812,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1N1CCCC1,0,0.11254261,20335 -229822,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1OCc1ccccc1,0,0.41333553,5204 -229843,COCCNc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.092870496,21658 -229849,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.3271058,7706 -229875,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC(C)c1ccccc1,0,0.21242005,13173 -229900,CCC(C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.20899482,13388 -229920,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1OC,0,0.16572303,16352 -229932,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.1418961,18150 -229944,Cc1cnc(C(=O)OCC(=O)NC(=O)c2ccccc2)cn1,0,0.121102594,19674 -229953,COc1cccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.16487595,16417 -229967,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cc(F)ccc1F,0,0.19442815,14306 -229971,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)[nH]c1=O,0,0.097700536,21352 -229972,CN(C(=O)COC(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.12247436,19577 -229977,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.04239678,23375 -229979,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnc(C)cn3)c2C)cc1,0,0.5046202,3482 -230009,CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.058989335,23127 -230012,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Cc1ccccc1,0,0.25213975,10860 -230019,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.14768317,17730 -230023,COC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.16939303,16087 -230037,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.27327907,9891 -230041,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.15155075,17407 -230045,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1936136,14362 -230048,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.0952667,21500 -230052,CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(CC)CC2)cc1,0,0.21377248,13074 -230053,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1,0,0.17849162,15449 -230071,CCN(CC)c1ccc(-c2nnc(SCC(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)o2)cc1,0,0.20852046,13421 -230073,COCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11107638,20456 -230085,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.057696033,23157 -230102,Cc1cc(C(=O)C(C)OC(=O)c2cnccn2)c(C)n1-c1ccccc1,0,0.33065277,7581 -230108,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.21370254,13079 -230132,O=C(CCCOc1ccc(Br)cc1)NNC(=O)c1ccncc1,0,0.09005338,21830 -230134,O=C(CNC(=O)c1ccc(Br)o1)Nc1ncccc1O,0,0.11099319,20462 -230136,COc1ccccc1OCCNC(=O)c1ccc2c(c1)OCCO2,0,0.1866128,14874 -230143,COc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.14356983,18024 -230144,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CCCC1,0,0.0880854,21945 -230169,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.11051185,20501 -230180,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2)CC1,0,0.16923255,16097 -230190,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.12650263,19247 -230230,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCCc3ccccc32)c(C)c1,0,0.23520102,11807 -230241,CCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16269164,16586 -230243,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F,0,0.05585372,23200 -230252,CCOc1ccc(C(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.17865355,15438 -230253,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.098031625,21328 -230254,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.23212239,11989 -230260,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.1326995,18794 -230265,COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1,0,0.112502575,20340 -230266,C#CNC(=O)C1(CC=C)CCNCC1,0,0.16303886,16561 -230270,Cc1ccc(CN2CC(C(=O)Nc3ccc(C)cn3)CC2=O)cc1,0,0.18368462,15080 -230272,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.16712044,16258 -230274,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)ccc1F,0,0.26496208,10251 -230310,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1,0,0.14430374,17970 -230318,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.20938642,13362 -230326,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.14144859,18175 -230341,N#CC1(NC(=O)CSc2nnc(COc3ccccc3F)n2N)CCCCC1,0,0.121255726,19660 -230343,Nc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2)cc1[N+](=O)[O-],1,0.18712057,14840 -230346,COc1cc(SC)ccc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.1058432,20832 -230347,CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.25032574,10964 -230372,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.15365238,17236 -230379,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.07197059,22722 -230404,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.121600136,19640 -230419,COCCNC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.48615712,3781 -230427,COc1ccccc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.23720466,11707 -230431,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(Cl)c2)NC(=O)NC1C,0,0.26613995,10204 -230440,COCCN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09969286,21226 -230461,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.18908536,14681 -230475,COCCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.048515555,23315 -230485,Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1,0,0.39343277,5687 -230503,CC12CCC(=O)N1C(C(=O)NCc1ccccc1F)CS2,0,0.098032065,21327 -230504,Cc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.14162406,18165 -230506,CC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1,0,0.4057572,5370 -230530,COC(=O)c1c(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)sc(C)c1C,0,0.25673553,10643 -230549,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.17541254,15648 -230550,O=C(OCC(=O)N1CCCc2ccccc21)c1c(F)cccc1F,0,0.15658434,17031 -230561,CC(C)(C)c1csc(NC(=O)C2=COCCO2)n1,0,0.30538473,8516 -230579,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O,0,0.13695481,18476 -230583,O=C(Nc1ncccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.27775574,9661 -230605,Nn1c(SCC(=O)NCCN2C(=O)CSC2=O)nnc1-c1ccc(OC(F)F)cc1,0,0.08530359,22093 -230608,N#CCCN(C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.08781345,21964 -230610,O=C(CNC(=O)c1ccccc1)OCCOc1cccc(Cl)c1,0,0.13920464,18322 -230612,Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)nc1,0,0.08337096,22188 -230620,COC(=O)c1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.36290124,6578 -230631,CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.090029456,21831 -230682,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2103466,13310 -230683,CC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1,0,0.12254877,19571 -230687,O=C(NCc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.16962162,16072 -230695,CN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1889095,14693 -230705,COc1ccccc1NC(=O)C(C)OC(=O)c1cccc(-n2cnnn2)c1,0,0.11500941,20144 -230724,Cc1ccc(C)c(N2N=C(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CCC2=O)c1,0,0.46735817,4120 -230742,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c2)cc1,0,0.28160718,9463 -230751,COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)c1,0,0.50076526,3544 -230752,CC(OC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1,0,0.07799754,22444 -230759,COc1cccc(NC(=O)CN(C)C(=O)CSc2ncnc3sc(C)c(C)c23)c1,0,0.3685527,6402 -230763,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(C)oc2C)c(=O)[nH]c1=O,0,0.1371955,18458 -230765,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(Cl)c3)C(=O)C2C)cc1,0,0.28845334,9177 -230788,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)N3CCCCC3)C2=O)cc1,0,0.1355367,18580 -230807,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1NCCO,0,0.22419128,12433 -230812,CCC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.101846,21102 -230817,O=C(COc1cccc(F)c1)NNC(=O)c1cccc(-n2cccc2)c1,0,0.15812753,16916 -230826,O=C(Cn1c(=O)cnc2ccccc21)NCC(=O)Nc1ccc(F)c(F)c1,0,0.072835766,22688 -230842,CCn1c(SC(C)C(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O,0,0.102540836,21051 -230845,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ccccc2O)CC1,0,0.15284587,17306 -230850,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11481379,20166 -230876,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1,0,0.13294998,18767 -230877,CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.24877566,11055 -230889,CC1CCCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1,0,0.063561276,23003 -230897,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O,0,0.09101391,21764 -230914,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.1707122,15980 -230924,Cc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.063233316,23015 -230991,CCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc1C,0,0.17515421,15672 -231015,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.15844463,16891 -231028,COc1ccc(C(CNC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)N2CCOCC2)cc1,0,0.09807867,21325 -231037,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1SC,0,0.15396477,17215 -231039,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCC(C(F)(F)F)C1,0,0.18181369,15220 -231055,CC(OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.21392524,13055 -231067,CCOc1ccccc1NC(=O)C(OC(=O)c1cnccn1)c1ccccc1,0,0.22467847,12407 -231072,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.20760362,13485 -231090,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.15131913,17422 -231094,CC(NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.0891364,21882 -231107,CCCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NC)ccc2Br)c2ccccc2c1=O,0,0.13549893,18584 -231144,CCOc1ccccc1N1CC(C(=O)Nc2ccccc2N2CCCC2)CC1=O,0,0.26322737,10329 -231150,Cc1ccc(NC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCCCCC1,0,0.12501936,19363 -231159,CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC)C1CCS(=O)(=O)C1,0,0.10286815,21031 -231164,CCc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.31921145,7989 -231178,COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.13222729,18822 -231181,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C1C,0,0.12272013,19551 -231190,O=C(NCCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21767683,12827 -231208,O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC1CCS(=O)(=O)C1,0,0.063417725,23008 -231223,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OCC,0,0.12621938,19273 -231239,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(C(F)(F)F)cc1,0,0.22700843,12270 -231242,COc1ccc2oc(C(=O)Nc3nccs3)c(C)c2c1,0,0.4956789,3619 -231244,Cc1csc(SCC(=O)NC2CCC(C)CC2)n1,0,0.12109966,19675 -231253,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.26558268,10223 -231273,CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1,0,0.4773533,3926 -231285,CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.049598157,23304 -231287,Cn1cccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.2397223,11574 -231293,CCCc1cc(C(=O)OCC(=O)N(CCC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.1322475,18820 -231317,O=C(COC(=O)Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.04956559,23306 -231330,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.19705579,14114 -231333,CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.0969278,21395 -231339,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1ccccc1,0,0.20926502,13373 -231377,CCOc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.12066756,19702 -231388,Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2OCc2c(C)noc2C)c(C)c1,0,0.4068741,5349 -231394,Cc1ccccc1OCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07520904,22578 -231396,CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)c1,0,0.18168701,15229 -231399,CC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.102795824,21034 -231403,Cc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)sc2c1,0,0.3093991,8358 -231404,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1,0,0.11397798,20233 -231418,Cc1cccnc1NC(=O)CSc1ncnc2sc(C)c(C)c12,0,0.57898146,2375 -231431,CCOc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.16280513,16575 -231434,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1,0,0.14363109,18021 -231440,COc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1,0,0.08300716,22209 -231442,O=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.22549857,12360 -231456,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.16574529,16351 -231457,Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.14838007,17662 -231480,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.24600029,11219 -231485,O=C(COc1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.13839431,18377 -231514,Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.26417062,10283 -231579,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1oc2ccc(OC)cc2c1C,0,0.5717506,2486 -231583,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCOCC2)cc1,0,0.23511015,11809 -231589,O=C(Oc1ccccc1F)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.12492728,19369 -231602,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.036873166,23402 -231611,CCc1cc(C(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.1500169,17529 -231613,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.1255525,19325 -231616,COc1ccccc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.088157445,21940 -231624,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.050934367,23290 -231631,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)nc1,0,0.15264204,17324 -231638,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OCC(=O)N1CCOCC1,0,0.09887512,21281 -231669,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.084300436,22145 -231676,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1OCC,0,0.12809297,19135 -231686,COc1cc(OC)c(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.16362132,16520 -231697,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1,0,0.08863841,21918 -231726,CCCCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.09143824,21738 -231744,COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCCC1,0,0.7998776,434 -231752,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCCC1,0,0.57640207,2420 -231756,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.09094367,21771 -231768,COCCCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.07658831,22505 -231778,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.06754097,22887 -231793,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCOCC1)C(=O)C(C(C)C)O2,0,0.08439931,22140 -231794,COc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1,0,0.115381144,20116 -231807,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.07008132,22793 -231821,O=C(CSc1nnnn1C1CC2C=CC1C2)Nc1ccc(C(=O)O)cc1,0,0.069497116,22816 -231839,CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.39252332,5713 -231848,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1C,0,0.12837109,19115 -231851,Cc1cc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)ccc1Br,0,0.19032821,14600 -231860,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.24913232,11040 -231864,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O,0,0.17375842,15781 -231868,Cc1nnc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)s1,0,0.07684052,22494 -231882,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1Cl,0,0.16370782,16512 -231889,Cc1c(NC(=O)c2nn(C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.0912185,21749 -231903,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,0,0.3642141,6528 -231920,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,0,0.7219427,929 -231923,CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,0,0.10164876,21119 -231924,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21,0,0.19789831,14074 -231939,COc1ccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1,1,0.60498315,2043 -231944,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0,0.16166478,16668 -231955,Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.9101701,57 -231991,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.27510133,9793 -231994,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.30404383,8566 -232008,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.3342631,7459 -232032,CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12,0,0.4960169,3614 -232039,O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1,0,0.447621,4480 -232054,COc1ccc(CCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.10250738,21052 -232060,COc1cccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1,0,0.09874116,21288 -232064,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.13279323,18783 -232069,Cc1cccc(C)c1NC(=O)CNC(=O)Cn1nc(C)c(C)c(C#N)c1=O,0,0.14604165,17849 -232070,COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.24657391,11185 -232088,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.13718958,18459 -232105,CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.1652129,16395 -232124,COc1ccccc1C(C)NCC(=O)NC(=O)NCc1ccco1,0,0.1203767,19716 -232147,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.08783853,21961 -232152,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1,0,0.2221411,12547 -232170,O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19293006,14412 -232188,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.16322969,16548 -232200,Cc1ccc(NC(=O)CSCC(=O)NNC(=O)c2ccoc2C)cc1,0,0.09971598,21224 -232217,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.17034736,16010 -232222,CCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O,0,0.08886222,21898 -232223,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15643929,17040 -232234,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.23675849,11725 -232307,COCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17524722,15661 -232320,Cc1ccccc1OCC(=O)NNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.44075269,4631 -232321,CCCCOc1ccc(C(=O)NCC(=O)NCc2ccccn2)cc1,0,0.08656444,22028 -232330,C=CCSc1nnc(NC(=O)c2c(CC)noc2C)s1,0,0.12633301,19263 -232353,CC(Oc1ccc(Br)cc1)C(=O)NCC(C)(C)N1CCOCC1,0,0.1172565,19979 -232357,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.109095365,20596 -232359,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.15090474,17454 -232360,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCNC(=O)c1ccccc1Cl,0,0.07261293,22695 -232394,CCN(C(=O)COC(=O)CSc1cc(C)c2ccccc2n1)c1ccccc1,0,0.2665968,10180 -232399,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)C1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.054602943,23220 -232401,COc1ccc(CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.123343624,19505 -232422,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2C1=O,0,0.13797812,18405 -232427,CC(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.19571806,14222 -232430,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F,0,0.17552572,15637 -232449,CCCCCN(C(=O)CCC(=O)OCc1cccc(Br)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.24223101,11432 -232455,O=C(NC1CCCCC1)C1COc2ccccc2O1,0,0.20251769,13788 -232457,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1F,0,0.15329787,17259 -232470,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.07234678,22708 -232472,Cc1cc(C)c(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)c(C)c1,0,0.58548176,2302 -232478,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)o1,0,0.20482628,13655 -232479,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1OC,0,0.12546584,19331 -232480,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Br)c1,0,0.19261694,14431 -232485,CN(C)C(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.08416149,22154 -232490,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O,0,0.05662659,23180 -232495,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.10642326,20781 -232497,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1,0,0.11994615,19745 -232512,CCOc1ccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.22020163,12677 -232516,CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1,0,0.14579612,17870 -232517,CCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1,0,0.15100151,17451 -232530,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.30622652,8480 -232537,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OCC,0,0.09169066,21723 -232539,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2)c1,0,0.1012904,21140 -232546,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2,1,0.34602413,7085 -232555,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.085737236,22075 -232567,CCOc1ccccc1N1CCN(C(=O)c2c(CC)noc2C)CC1,0,0.19547856,14238 -232573,Cc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)no1,0,0.1273822,19187 -232588,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.12512402,19352 -232640,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSCc1ccccc1,0,0.14786088,17711 -232655,COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08127875,22298 -232668,COc1cc(NC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc(OC)c1,0,0.14600499,17856 -232680,COc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c2c1,0,0.21342978,13102 -232701,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.078581676,22419 -232756,Cc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(O)c1,0,0.3257549,7768 -232773,O=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.13888821,18345 -232779,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.12135071,19656 -232784,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CSCc1c(C)noc1C,0,0.22398248,12442 -232786,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccc(Cl)cc1,0,0.579411,2368 -232790,COc1ccc(Cc2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)o2)cc1,0,0.119675316,19769 -232809,CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.106526755,20770 -232811,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.54696417,2811 -232814,CCC(c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C,0,0.19845669,14038 -232840,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07950935,22368 -232860,O=C(Oc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.28037518,9528 -232876,O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2,0,0.2952247,8902 -232877,CCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.19130746,14525 -232880,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.09298576,21643 -232881,COc1ccc2oc(C(=O)OCC(=O)N3CCCC(C)C3)c(C)c2c1,0,0.09826744,21313 -232883,CC1CCCCC12NC(=O)N(CC(=O)c1ccc3c(c1)OCO3)C2=O,0,0.12936786,19033 -232884,COc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22296725,12506 -232898,COc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.151118,17445 -232899,CCOC(=O)C1=C(COC(=O)c2cccc(N(C)C)c2)NC(=O)NC1C,0,0.1749619,15687 -232904,Cc1cc(C(=O)OC(C)C(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-],0,0.33032295,7597 -232924,CC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2,0,0.19256274,14433 -232926,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C,0,0.17060074,15986 -232934,COCCN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09347214,21617 -232938,COCCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06312767,23019 -232958,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07096263,22766 -232971,COc1ccc(CCN2CC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1OC,0,0.043883745,23364 -232981,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCC1,0,0.08795042,21956 -232989,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.11181383,20392 -233007,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)cc2)cc1,0,0.31150156,8269 -233026,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CCCC1,0,0.08201058,22258 -233027,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.1916314,14502 -233029,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.21083803,13271 -233048,Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C1CC1,0,0.2567786,10639 -233075,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCCCC1,0,0.05968374,23108 -233076,COCCN(C(=O)COC(=O)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16719687,16245 -233078,CC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1,0,0.15784207,16940 -233080,CSc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1,0,0.34134495,7228 -233082,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11217025,20360 -233086,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCC(C(F)(F)F)C1,0,0.07951397,22367 -233099,COc1ccc(NC(=O)CSCC(=O)N(C)CCOc2ccc(Cl)cc2)cc1,0,0.1695914,16074 -233120,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2=COCCO2)c1,0,0.1869581,14851 -233123,CCOc1ccc(OCCC(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.13425356,18672 -233136,O=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1,0,0.11741512,19971 -233142,O=C(NNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.78119814,528 -233153,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1,0,0.1984925,14036 -233154,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3CCCC3)C2=O)cc1,0,0.14732637,17761 -233160,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.05355642,23243 -233165,CN(C(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O)c1ccccc1,0,0.17886223,15427 -233169,COC(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.22182949,12566 -233187,COc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.100877605,21168 -233244,C[C@H]1[C@H](c2ccccc2)C[C@@H](C(=O)O)C1(C)C,0,0.31714803,8050 -233267,Nc1c(Cl)cc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1Cl,0,0.7657042,617 -233277,COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1,0,0.30123517,8667 -233278,COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1,0,0.56859046,2516 -233284,C=CCCC(=O)N(C)CCO,0,0.20267312,13777 -233287,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1,0,0.49744028,3589 -233291,COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc(OC)c1OC,0,0.81441534,367 -233295,CCN(Cc1ccccc1)c1ccccc1,0,0.4365976,4713 -233302,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)n(Cc3cc(C)no3)n2)cc1,0,0.3609946,6628 -233303,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2)cc1O,0,0.30757698,8428 -233306,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.369769,6362 -233308,COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32,0,0.70167506,1106 -233311,O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.3966179,5598 -233312,Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C,0,0.34722245,7040 -233332,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.07062805,22777 -233335,CCOc1ccc(NC(=O)CN(C)C(=O)COc2cccc(CC)c2)cc1OCC,0,0.13967979,18289 -233336,Cc1ccc(CN2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1,0,0.17354189,15800 -233339,Cc1cccc(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1C,0,0.18830515,14743 -233348,CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1,0,0.08528695,22094 -233352,COc1ccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)cc1Cl,0,0.4207602,5033 -233353,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.3131303,8202 -233354,Cc1cccc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.11273944,20315 -233361,COc1ccc(C(=O)COC(=O)c2cnc(C)cn2)c(OC)c1,0,0.13993785,18269 -233373,CCOc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1OCC,0,0.19588262,14208 -233392,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.09536738,21493 -233409,COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)ccc1OCC#N,0,0.31150717,8268 -233418,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15267687,17320 -233441,O=C(CSc1nncs1)N1CCN(C(=O)c2ccco2)CC1,0,0.1031637,21010 -233442,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.3076237,8425 -233444,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1(C#N)CCCCC1,0,0.14331469,18042 -233449,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1OC,0,0.09580014,21468 -233461,CCCCN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.097093716,21385 -233464,CC1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCCCC2)C1=O,0,0.09846282,21300 -233471,CC(O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C,0,0.7546505,708 -233499,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.20100123,13873 -233500,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NCC1CCCO1,0,0.17824918,15463 -233504,CCOC(=O)C1=C(COC(=O)/C=C/c2cc(Br)ccc2F)NC(=O)NC1C,0,0.32528412,7790 -233532,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.08526231,22096 -233550,CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.19492182,14271 -233556,CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10662453,20764 -233558,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.13273466,18792 -233590,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.17757238,15498 -233592,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Cl)c1Cl,0,0.2798111,9556 -233604,O=C(Cc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07585133,22536 -233617,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.07778424,22454 -233625,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc1,0,0.23851927,11640 -233634,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.7154472,988 -233641,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.15122288,17431 -233642,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.101445265,21132 -233653,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.1933984,14380 -233663,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.054385215,23225 -233674,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)cc1,0,0.074413605,22618 -233701,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1F,0,0.16231887,16619 -233705,Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.42136657,5027 -233737,N#CC1(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)CCCCC1,0,0.15614468,17064 -233762,N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCCC1,0,0.14432214,17968 -233765,O=C(CNC(=O)c1ccco1)Nc1ccncc1,0,0.06787529,22871 -233782,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1,0,0.14422631,17977 -233795,CCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)CC1,0,0.1284515,19107 -233831,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.24695916,11162 -233837,COc1cccc(CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.17173769,15923 -233845,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1-c1nc2ccccc2s1,0,0.6514748,1520 -233849,N#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.18790418,14779 -233876,COCCNc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.3285481,7650 -233880,COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)NCC2,0,0.6257522,1810 -233883,CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1,0,0.20856634,13415 -233884,CCOc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1,0,0.31195444,8248 -233900,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.12397194,19450 -233912,COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1,0,0.30677438,8452 -233923,CCOc1ccc(NC(=O)CN(C)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1OCC,0,0.15716983,16993 -233926,Nc1nccnc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07380561,22649 -233929,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O,0,0.20649073,13563 -233944,Cc1ccccc1COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.2642959,10277 -233951,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.23596482,11771 -233958,COc1ccc(Br)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.26697743,10170 -233961,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1Sc1ccccc1,0,0.19341496,14378 -233966,COc1ccc(Cc2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1,0,0.13700673,18471 -233973,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1,0,0.09315943,21632 -233974,CCOc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.09814673,21320 -233976,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1,0,0.08433992,22144 -233979,O=C(Nc1cccnc1)c1cc(Br)c(Br)s1,0,0.34715512,7042 -233984,Cc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.30350778,8583 -233994,CCC(C)n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.09618559,21446 -234008,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1Cl,0,0.26314092,10335 -234016,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.15610419,17067 -234053,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCc1ccccc1F)C2=O,0,0.09146138,21737 -234061,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(O)cc3)CC2)c(C)c1,0,0.10266979,21042 -234066,COc1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1OC,0,0.11208954,20368 -234068,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.07907613,22396 -234070,CC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Cl)cn1,0,0.16514117,16400 -234079,Cc1cc(C(=O)NNC(=O)c2ccc(C)s2)c(C)o1,0,0.34762818,7026 -234118,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.13319558,18753 -234142,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2=COCCO2)cc1,0,0.35829747,6722 -234144,CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1,0,0.063900486,22995 -234150,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccccc3Cl)oc(C)c12,0,0.35264447,6870 -234166,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccn2)cc1,0,0.1079303,20682 -234173,CCOC(=O)C1=C(COC(=O)c2ccccc2OC(F)F)NC(=O)NC1C,0,0.22798386,12212 -234177,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1,0,0.07763946,22457 -234178,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCO1,0,0.114314705,20209 -234181,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.084685124,22130 -234184,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10100704,21159 -234233,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)cc1F,0,0.17190269,15914 -234238,COc1cc(OC)cc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.17806886,15474 -234244,COc1cc(OC)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1,0,0.16860023,16157 -234248,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C,0,0.5136547,3330 -234255,CC(C)CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05762209,23159 -234263,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl,0,0.17010829,16030 -234282,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncn[nH]3)CC2)c(C)c1,0,0.08586487,22062 -234289,CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1C(CC)N(C)C,0,0.08632308,22040 -234291,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.2058384,13602 -234295,Cc1ccccc1OCCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.04512023,23355 -234317,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.22169264,12578 -234325,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(F)cc1,0,0.11366801,20259 -234337,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(F)cc2F)c1,0,0.19558966,14228 -234348,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.086319454,22041 -234350,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.16786854,16197 -234351,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.14541142,17892 -234358,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CCC3)CC2)cc1,0,0.043396156,23372 -234371,COc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.103303075,21004 -234376,CCCCn1c(N)c(N(CCOC)C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.07208474,22715 -234380,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(-n3cnnn3)c2)c1,0,0.25221062,10856 -234381,C=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O,0,0.124315366,19420 -234397,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccccc1,0,0.09011786,21826 -234413,CC1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,0,0.07101051,22765 -234420,CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.106526755,20771 -234422,CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.105526954,20854 -234425,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccccc2OC)C1=O,0,0.084247336,22149 -234436,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(C(C)(C)C)C3)cc2)C1,0,0.15071838,17471 -234455,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)N(C)c2ccccc2)no1,0,0.07327244,22674 -234464,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccccc3)CC2)c(C)c1,0,0.062439606,23039 -234466,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.3802471,6067 -234480,COc1ccc(C(CNC(=O)CSc2ccccc2F)N2CCOCC2)cc1,0,0.27464288,9818 -234482,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1,0,0.08897692,21892 -234490,CC(C)Cn1c(N)c(C(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(=O)n(C)c1=O,0,0.49360445,3648 -234493,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1,0,0.14422631,17978 -234532,CC(=O)NCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.17617002,15593 -234549,Cc1ccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)cc1,0,0.21263489,13150 -234562,CCOc1ccccc1NC(=O)COC(=O)CCOc1cc(C)ccc1C,0,0.10773141,20696 -234579,O=C(CSc1ccc(Br)cc1)NCC(c1cccs1)N1CCOCC1,0,0.14821318,17676 -234580,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3C)C(=O)C2C)cc1,0,0.19263592,14426 -234584,COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.2590322,10536 -234606,CCOC(=O)C1=C(COC(=O)COc2ccc(C(=O)CC)cc2)NC(=O)NC1C,0,0.14947623,17569 -234627,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.1423608,18115 -234648,O=C(CNC(=O)c1ccccc1Cl)NCC(c1cccs1)N1CCOCC1,0,0.082536034,22228 -234657,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2O1,0,0.08488182,22117 -234666,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1,0,0.3347874,7443 -234667,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.09101391,21765 -234670,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Br)o1,0,0.062371742,23042 -234681,N#CC1(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCCCC1,0,0.21414575,13039 -234689,C=CCN1C(=O)c2ccc(C(=O)NCCOc3ccccc3F)cc2C1=O,0,0.39637157,5608 -234696,COc1ccccc1C(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.08565078,22078 -234705,Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.42536324,4926 -234721,CCCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.08593607,22060 -234723,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1OC,0,0.09282299,21662 -234730,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11923994,19811 -234740,COc1ccc(CNC(=O)COC(=O)Cn2c(C)csc2=O)cc1OC,0,0.07009866,22792 -234749,COc1cccc(CNC(=O)CCNC(=O)c2ccco2)c1,0,0.08138982,22291 -234764,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC,0,0.09499547,21522 -234780,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.066024266,22938 -234788,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCCC1,0,0.03753779,23400 -234802,Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)nc1,0,0.29992032,8730 -234810,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.14576486,17872 -234819,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)F)cc1,0,0.20972195,13341 -234832,O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2969271,8841 -234843,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.052949745,23255 -234846,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC1,0,0.20082319,13882 -234860,Cc1cccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)c1,0,0.08759501,21975 -234881,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(=O)[nH]c1=O,0,0.17927045,15401 -234892,CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19260938,14432 -234899,CCC(=O)c1ccc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.10246865,21056 -234903,NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.31102833,8285 -234928,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1N,0,0.12047986,19710 -234932,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O,0,0.15916194,16840 -234935,COc1ccc2oc(C(=O)N3CCCc4ccccc43)c(C)c2c1,0,0.66952753,1372 -234958,O=C(NC1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2617995,10408 -234962,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc(F)cc1,0,0.06919946,22827 -234972,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.21361595,13084 -234978,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.08500763,22109 -235043,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.27521378,9791 -235055,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.21459018,13005 -235063,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.070223674,22788 -235066,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.48439693,3814 -235120,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.11482896,20162 -235125,CC(=O)NCCCCCCNC(C)=O,0,0.11675858,20009 -235140,Cc1noc(C)c1CSCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.40087858,5505 -235142,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07085559,22768 -235161,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ncc(Cl)cc1Cl,0,0.14919205,17583 -235170,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.2677086,10139 -235188,CN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09782944,21339 -235197,NC(=O)c1ccsc1NC(=O)COC(=O)c1cnccn1,0,0.08620568,22045 -235198,CC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1385231,18369 -235216,Cc1cccc(C)c1OCC(=O)NNC(=O)CNC(=O)c1ccc(OC(F)F)cc1,0,0.15319772,17270 -235218,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCC(=O)Nc1ccccc1Br,0,0.26502725,10244 -235219,O=C(COC(=O)/C=C/c1cccc(Cl)c1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15801026,16927 -235223,CCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.33365783,7479 -235224,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(=O)[nH]c3)c2)cc1,0,0.14913481,17588 -235225,COc1cc(-c2nnc(COC(=O)c3ccc(C)o3)o2)cc(OC)c1OC,0,0.2903385,9093 -235226,CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16471283,16435 -235245,c1ccc2c(c1)[nH]c1cnccc12,0,0.30598128,8487 -235249,c1ccc2c(c1)OCC(C1=NCCN1)O2,1,0.3623697,6597 -235253,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.69577914,1150 -235278,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.108102724,20666 -235304,CCOc1ccc2oc(C(=O)N(CC)CC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2c1,0,0.21034214,13312 -235363,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1nccs1,0,0.47045848,4053 -235374,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.18457709,15030 -235379,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OC(=O)CCC,0,0.09230829,21692 -235383,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.17962638,15379 -235389,O=[N+]([O-])c1cccc2cn[nH]c12,0,0.25684443,10635 -235408,COCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15001325,17530 -235418,CN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11435107,20203 -235445,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.09171278,21721 -235457,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.49704796,3596 -235458,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,0,0.57469714,2441 -235461,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,0,0.57469714,2442 -235473,COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1,0,0.2591059,10532 -235476,CC(OC(=O)Cc1ccc(F)cc1)C(=O)N1CCc2ccccc21,0,0.25005502,10977 -235485,CC(=O)c1ccccc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.48285106,3836 -235491,Cc1cccc(C)c1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.17889643,15421 -235492,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O)N(C)C1,0,0.3540421,6843 -235497,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3,0,0.32665431,7722 -235500,O=C(COC(=O)c1ccccc1NCCO)NCC1CCCCC1,0,0.11340987,20276 -235509,O=C(Nc1ncccc1O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2109804,13262 -235512,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccc(Cl)cc1,0,0.101675235,21116 -235515,CCCn1c(N)c(C(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(=O)[nH]c1=O,0,0.47589105,3954 -235517,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.15581062,17088 -235534,COCCN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12001769,19743 -235540,CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.29541853,8891 -235547,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)nn12,0,0.25241724,10852 -235549,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.2776951,9664 -235553,CCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17825946,15462 -235560,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.14868276,17640 -235565,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.13156599,18865 -235569,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.1320792,18829 -235589,CN(C)CCN(Cc1ccccc1)c1ccccn1,0,0.22802854,12209 -235591,Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(C)CC1,0,0.2778707,9654 -235598,COc1ccc(OCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.052343484,23266 -235605,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,0,0.7907219,484 -235625,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.24306999,11378 -235633,C=C(Cl)CSC(=S)N(CC)CC,0,0.28180084,9451 -235647,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,1,0.7026063,1092 -235657,NCCCCCc1cn([C@@H](CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.05636251,23186 -235688,O=C(Nc1ccc(F)c(F)c1)c1ccccc1,0,0.19877197,14019 -235689,Cc1ccc(NC(=O)c2ccccc2)cc1C,0,0.31446034,8149 -235690,CS(=O)(=O)N(Cc1nc(-c2ccc(F)cc2)no1)c1ccccc1Cl,0,0.33922303,7297 -235696,N#Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.45550296,4326 -235698,Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1,0,0.12852414,19104 -235715,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.7772174,551 -235716,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.3810986,6041 -235717,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.33979046,7275 -235733,CCCCOCCO,0,0.25658655,10650 -235754,CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.22390626,12450 -235755,Cc1cscn1,0,0.2064281,13567 -235757,CCCCCCCCCCCC(=O)O,0,0.13856609,18364 -235760,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0,0.23613955,11762 -235766,COc1ccc(-c2cn(CCN)c(-c3ccncc3)n2)cc1,0,0.33235168,7520 -235772,COc1ccc(-c2cn(CCO)c(-c3ccc(Cl)nc3)n2)cc1,0,0.5905054,2236 -235773,Cc1ccc(C(=O)CN(CCCC(N)=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.15630548,17049 -235774,COc1ccc(-c2cn(CCC(=O)O)c(-c3ccc(Cl)nc3)n2)cc1,0,0.50230443,3514 -235776,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1,0,0.63891727,1658 -235785,C=CCOCCn1[nH]c2ccccc2c1=O,0,0.21130677,13246 -235813,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.22180752,12568 -235816,C[C@@]12C(=O)Nc3cc(Cl)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8181107,349 -235825,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.33564317,7418 -235833,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.30488443,8537 -235837,C[C@@]12C(=O)Nc3ccccc3C(=O)N1[C@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.8586675,176 -235842,Cc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24383208,11333 -235846,CC(C)CCN1CCN=C1N(C)C,0,0.18926966,14665 -235858,Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2C)c1,0,0.24316804,11370 -235894,CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,0,0.079305425,22380 -235919,CCCN1CCC[C@@H](c2cccc(O)c2)C1,0,0.22469012,12406 -235932,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0,0.14632532,17827 -235947,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,0,0.25301978,10809 -235952,CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24,0,0.38046783,6059 -235968,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,0,0.7084279,1046 -235972,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,0,0.23236272,11977 -235995,CC(C)NCC(O)c1ccc2ccccc2c1,0,0.33921152,7298 -236048,CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,0,0.20621446,13584 -236049,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,0,0.3870714,5862 -236104,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21,0,0.22343801,12479 -236135,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.19261913,14430 -236148,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.15023507,17511 -236150,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.25320145,10800 -236156,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.40168676,5477 -236202,CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.4458371,4532 -236206,CCSC(=N)N,0,0.1896251,14648 -236215,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.17427517,15744 -236233,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0,0.22729358,12247 -236240,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.19008109,14622 -236252,C[C@H]1CN=C(N(C)C)N1CC1CCCC1,0,0.11136028,20427 -236255,CCC(C)CCN1C(N(C)C)=NC[C@@H]1C,0,0.16533318,16388 -236285,CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,0,0.15562767,17105 -236286,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0,0.112144165,20364 -236300,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.14378388,18012 -236309,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.14890225,17617 -236321,CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12,0,0.4905653,3710 -236325,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0,0.21233933,13178 -236327,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccccc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.17223749,15894 -236332,CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2179955,12810 -236347,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.21269536,13145 -236352,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.33285674,7501 -236357,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.24798118,11099 -236361,COc1ccc2c3n(nc2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1,0,0.73001766,859 -236372,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,1,0.85133094,199 -236373,COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC,0,0.24273217,11411 -236387,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.30647764,8466 -236390,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.1853267,14967 -236396,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.22994533,12109 -236407,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.16004024,16789 -236409,CN(C(=O)CSc1ncnc2sccc12)C1CCCCC1,0,0.20398803,13704 -236429,O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)NCc1ccccc1Cl,0,0.10480823,20910 -236434,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(Cl)cc2)cc1C,0,0.16633166,16306 -236439,O=C(COC(=O)CC1CCCC1)Nc1ccc(Cl)cc1,0,0.09755319,21359 -236448,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccc(Cl)cc1,0,0.26000458,10491 -236453,O=C(COC(=O)c1cnccn1)Nc1ccccc1-c1ccccc1,0,0.19835785,14046 -236454,CC1CCCC(C)N1C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.1357699,18566 -236488,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.08327153,22196 -236492,CC1(NC(=O)Cc2c(Cl)cccc2Cl)CCS(=O)(=O)C1,0,0.16593468,16336 -236507,CCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.13900247,18339 -236509,COc1cc(OC)c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.056047928,23193 -236535,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.08616842,22049 -236545,CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)C1CCS(=O)(=O)C1,0,0.09034518,21813 -236554,O=C(COC(=O)CCC(=O)c1cccs1)NC1CCCCC1,0,0.07583776,22538 -236559,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.12448237,19404 -236565,Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.37224573,6290 -236568,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C,0,0.20341212,13732 -236579,COc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1,0,0.114183605,20218 -236602,Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.12628992,19268 -236608,O=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl,0,0.11733343,19973 -236610,O=C(COC(=O)c1ccc(CO)cc1)Nc1ccc2ccccc2c1,0,0.35010156,6950 -236616,C=CCn1c(SCC(=O)N(C(C)CC)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.17009088,16032 -236627,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CCS(=O)(=O)C1,0,0.10323704,21008 -236629,COc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,0,0.09836534,21308 -236631,CC1CCCCC1NC(=O)COc1ccccc1C#N,0,0.17644376,15575 -236667,COc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.1755057,15642 -236679,Cc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.0753521,22570 -236686,CCc1ccccc1OCC(=O)Nc1ccc(N2CCCC2)cc1C,0,0.19056417,14582 -236687,COC(=O)c1c(NC(=O)CCN2C(=O)C3CCCCC3C2=O)sc(C)c1C,0,0.40267935,5450 -236691,CCCCn1c(N)c(N(CC(C)C)C(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.16340862,16535 -236705,Cc1cc(O)c(Sc2ncn[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.64739144,1570 -236712,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1,0,0.09292917,21652 -236719,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.17006329,16035 -236726,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3cccs3)CC1)C2=O,0,0.06482831,22970 -236734,COCCn1c(C)cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1C,0,0.21343511,13100 -236735,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)s1,0,0.07248941,22700 -236785,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCc2ccccc2)CC1,0,0.2598047,10506 -236787,CC1CCCN(C(=O)c2ccc3ncsc3c2)C1,0,0.06957046,22814 -236796,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1,0,0.27722797,9693 -236804,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-],0,0.06963573,22810 -236807,Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1,0,0.24332607,11361 -236818,COc1ccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.2646895,10260 -236835,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.08691508,22010 -236842,Cc1ccc(C)c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1,0,0.17528659,15660 -236847,O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Br,0,0.16903163,16113 -236850,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1,0,0.12647298,19253 -236855,CCCCn1nc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2c1=O,0,0.12713629,19204 -236884,NC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.1627678,16578 -236892,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(C)noc1C,0,0.34501466,7118 -236893,CC(NC(=O)COC(=O)c1ccc(Br)o1)c1ccccc1,0,0.08149081,22282 -236894,O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CCCCCC1,0,0.17292728,15847 -236895,COc1cccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)c1,0,0.24756555,11125 -236897,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.040721223,23385 -236898,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1,0,0.11981247,19760 -236921,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.21657236,12881 -236929,COc1cccc(NC(=O)CN(C)C(C)C(=O)N2CCCC2)c1,0,0.06647121,22923 -236955,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccco1,0,0.089303516,21870 -236957,O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.18273279,15134 -236967,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc2C1,0,0.23840131,11647 -236972,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccnc3)c2)cc1,0,0.2261386,12321 -236977,CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12139148,19652 -237020,Cc1ccn2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1,0,0.077787854,22453 -237026,COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.1043332,20942 -237029,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.11434272,20205 -237042,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.2330101,11936 -237048,CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1,0,0.10596785,20819 -237049,CCN(CC)C(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.32153678,7918 -237057,Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.215591,12942 -237066,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2F)c1C,0,0.1755093,15641 -237068,COc1cccc(CNC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1,1,0.48448053,3813 -237081,CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.1817688,15222 -237091,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.11022695,20529 -237122,CN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17001054,16042 -237123,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O,0,0.20995122,13323 -237126,COc1ccccc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.18596135,14925 -237151,Cn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.2576793,10596 -237157,O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.15933117,16826 -237191,O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.13176773,18852 -237199,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1,0,0.1529674,17295 -237208,Cc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12,0,0.47109988,4044 -237251,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1869573,14852 -237254,COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.033978846,23413 -237257,COc1ccccc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.16937827,16088 -237270,O=C(Nc1ccc(Br)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.39344797,5685 -237291,CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.20798841,13463 -237296,O=C(CCNS(=O)(=O)c1ccccc1Cl)OCc1nnc(-c2ccccc2Cl)o1,0,0.3420849,7200 -237300,CCC(C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1)c1ccccc1,0,0.17306724,15834 -237323,Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(Br)o3)n2)cc1,0,0.5905646,2235 -237329,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1,0,0.1940838,14328 -237348,O=C(CCc1ccccc1Cl)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.22676551,12284 -237363,CC1CN(S(=O)(=O)c2cccc(C(=O)NCC3COc4ccccc4O3)c2)CC(C)O1,0,0.14888129,17618 -237364,CN1C(=O)C(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.070529126,22780 -237367,O=S(=O)(c1ccc2c(c1)CCN2)N1CCOCC1,0,0.1522643,17349 -237375,Cc1ccc2c(c1)CCCN2CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.25388023,10773 -237399,O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.16186626,16654 -237400,O=C(COC(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.2660606,10209 -237414,O=C(c1cc2cc(Cl)ccc2o1)N1CCCCCC1,0,0.21832736,12793 -237422,COc1ccc(CNC(=O)C(C)Sc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.23605487,11768 -237430,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc2c(c1)OCO2,0,0.09535144,21494 -237447,O=C(Nc1ccc(F)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.28592166,9277 -237458,CC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1,0,0.15222119,17352 -237469,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)NCc1cccs1,0,0.09623227,21443 -237475,O=C(NC1CC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.14338124,18038 -237476,CCCN(C(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1908761,14564 -237485,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.18873928,14703 -237493,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cc3ccccc3o2)c1C,0,0.31530485,8118 -237496,Cc1ccc(S(=O)(=O)Nc2ncnc3sccc23)cc1,0,0.39214137,5725 -237551,Cc1ccc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1,0,0.14720768,17770 -237553,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10452918,20925 -237577,COc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CC4CCC3C4)CC2)cc1,0,0.08619537,22047 -237580,CCCCN(C(=O)C1CC(=O)N(c2ccc(C)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06332542,23011 -237586,CC(C)CN(C(=O)CCC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12780505,19157 -237598,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc2nccc(C)n2n1,0,0.04065413,23386 -237606,CCOc1ccc(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCC1,0,0.19219773,14454 -237622,N#CC1(NC(=O)CSc2nc3ccccc3s2)CCCCC1,0,0.32434732,7814 -237627,Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1,0,0.23484014,11829 -237631,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21,0,0.1676945,16214 -237645,O=S(=O)(c1cccs1)N1CCN(CCOc2ccccc2)CC1,0,0.15204953,17370 -237646,N#Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.110286556,20524 -237647,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.1649829,16410 -237683,O=C(O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)ccc1O,0,0.15691946,17006 -237689,CCCN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.07507661,22586 -237698,CCCCNC(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C,0,0.07479117,22597 -237702,Cc1cc(NC(=O)CSc2nnc(NCc3ccco3)s2)no1,0,0.19226332,14450 -237706,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1C(=O)O,0,0.15865012,16878 -237720,O=C(NCC(c1ccccc1Cl)N1CCCC1)c1ccc(N2CCCC2=O)cc1,0,0.22680078,12281 -237721,CC(Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)NCC1CCCO1,0,0.09974366,21221 -237722,Cc1ccc(C(CC(=O)O)NC(=O)CCNC(=O)c2ccco2)cc1,0,0.04915217,23310 -237730,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ccc(O)cc2)CC1,0,0.43440044,4751 -237742,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.076804385,22497 -237747,Cn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.19986255,13941 -237754,Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O,0,0.24816516,11086 -237759,Cc1cc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)ccc1Cl,0,0.20439409,13687 -237801,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCNC3=O)nc2c1,0,0.27002057,10044 -237803,Cc1cccc(OCc2nnc(SCC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)o2)c1,0,0.13320895,18751 -237806,O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(F)c(F)c1,0,0.07922281,22385 -237865,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4)CC3)ccc12,0,0.19173026,14494 -237870,Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)no1,0,0.1092333,20586 -237872,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccs1,0,0.12941813,19024 -237875,CCC(=O)c1cc(F)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.25161198,10900 -237877,Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14397931,17998 -237889,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.100306414,21193 -237890,COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1,0,0.5718456,2483 -237895,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07433642,22620 -237924,O=[N+]([O-])c1ccc(CNCc2cc(Cl)ccc2O)cc1,0,0.5667915,2536 -237926,Nc1nc(N)nc(-c2cc(C(F)(F)F)ccc2Cl)n1,0,0.6614206,1427 -237931,Nc1nc(N)nc(-c2cccc(Cl)c2Cl)n1,0,0.6127588,1948 -237935,Oc1ccc(Cl)cc1CNCc1ccc(C(F)(F)F)cc1,0,0.5861257,2291 -237939,CC(C)(C)c1cc(-c2nc(N)nc(N)n2)c(O)c(C(C)(C)C)c1,0,0.79155225,477 -237940,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1,0,0.29107994,9057 -237958,O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1,0,0.12303894,19523 -237966,O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1671805,16249 -237973,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.11614819,20060 -237988,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)c1,0,0.28232974,9428 -237995,CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.25712615,10622 -237999,COc1cc2ccccc2cc1C(=O)N1CC(C)OC(C)C1,0,0.24767682,11118 -238005,Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.15314148,17278 -238013,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.14903846,17602 -238018,CCOc1ccc(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.1131608,20287 -238030,CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC,0,0.1938852,14343 -238046,CCn1c(SC(C)C(=O)NCC2CCCO2)nc2ccccc21,0,0.08703384,22004 -238059,COc1cccc(NC(=O)CN(C)C(=O)CCSc2ccc(C)cc2)c1,0,0.14711216,17773 -238063,COc1ccccc1NC(=O)C(C)OC(=O)CC1CCCCC1,0,0.12721534,19201 -238077,O=C(NNC(=O)c1ccccc1Cl)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.16867083,16148 -238107,COc1ccccc1C(=O)NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.31507632,8126 -238113,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cn2ccccc2n1,0,0.073753014,22652 -238124,O=C(CSc1ccccc1F)NNC(=O)c1ccncc1,0,0.06845001,22856 -238144,CCOc1ccccc1N=C1SCC(C)N1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.8085835,387 -238160,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.23366052,11898 -238161,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.15999675,16792 -238174,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.09747454,21364 -238177,COc1cccc(NC(=O)CN(C)C(=O)c2cc3ccccc3cc2OC)c1,0,0.36963028,6368 -238183,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.4457481,4535 -238186,COc1cc(C(=O)Nc2ccc(C)cn2)ccc1OCC(=O)N1CCOCC1,0,0.11831272,19897 -238188,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1(c2ccccc2)CC1,0,0.14890651,17616 -238196,CSc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.11984952,19754 -238207,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CC1CCCCC1,0,0.13136505,18883 -238235,CC1(c2nnc(-c3ccccc3)o2)CC(c2cccnc2)=NO1,0,0.19666056,14148 -238251,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.25234193,10854 -238252,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.29529625,8899 -238258,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.17054075,15992 -238272,Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1,0,0.12340523,19503 -238313,CCC1CCc2sc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)cc2C1,0,0.16410099,16476 -238314,O=C(CSc1ccccn1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11925261,19808 -238320,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.25590327,10678 -238328,O=C(NNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.7782593,542 -238349,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)ccn2)cc1,0,0.41027078,5267 -238354,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CSCc1ccccc1,0,0.17690304,15552 -238355,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC(C)O1,0,0.10442766,20934 -238357,Cc1c(C(=O)NCC2CCCO2)oc2ccccc12,0,0.14177288,18158 -238361,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(C)c2)N2CCOCC2)cc1,0,0.12907222,19061 -238363,CC(Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NCC1CCCO1,0,0.08138666,22292 -238377,CCCCNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.096822,21401 -238394,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC(=O)c3ccco3)c2)cc1,0,0.23206696,11995 -238405,COc1cccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c1,0,0.08253185,22229 -238414,CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.14696968,17788 -238422,CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)C1CCS(=O)(=O)C1,0,0.079098776,22393 -238424,Cc1ccsc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2150998,12976 -238434,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCCC(C(F)(F)F)C2)c1,0,0.09864098,21291 -238441,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1,0,0.3746577,6219 -238465,O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16691479,16271 -238475,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4O)CC3)ccc2Cl)cc1,0,0.6305049,1750 -238477,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.04148157,23378 -238511,Cc1ccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)nc1,0,0.25682288,10636 -238512,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.3495707,6968 -238518,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.10477471,20913 -238522,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.1569172,17007 -238550,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.10078168,21174 -238555,COc1ccc(CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c(OC)c1,0,0.5182015,3259 -238560,COCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.23326877,11926 -238569,CC(C)C(C)(C#N)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.04667225,23334 -238577,CCCCn1c(N)c(N(CCOC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.09304565,21640 -238582,CC(Sc1nc(N)cc(N)n1)C(=O)NCC1CCCO1,0,0.15377074,17227 -238586,COc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.112332426,20349 -238596,CCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06573607,22948 -238597,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.105907254,20825 -238603,CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07857614,22420 -238608,COCCN(C(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17237394,15884 -238617,Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3F)[nH]c(=O)c2c1C,0,0.35093364,6933 -238622,COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1,0,0.0956181,21479 -238631,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1,0,0.20700023,13526 -238633,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccccc1,0,0.05908135,23124 -238634,COc1ccccc1C(=O)NCCC(=O)NCc1cccnc1,0,0.07288608,22686 -238643,COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.35177338,6902 -238649,COCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.085685015,22076 -238660,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1,0,0.51280177,3338 -238675,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1S(=O)(=O)N(C)C,0,0.09942815,21250 -238705,COc1ccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O,0,0.09639164,21428 -238708,CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Br)cc1,0,0.17988881,15360 -238731,Cc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)oc2ccccc12,0,0.21157776,13228 -238738,CCOc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.27681658,9714 -238740,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.14388783,18009 -238747,Cc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccccc2)cc1,0,0.10768423,20698 -238758,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.1066922,20756 -238762,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)N1CCCC1=O,0,0.055564452,23205 -238770,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1,0,0.20374297,13722 -238772,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1c(C)nc2ccccc2c1C,0,0.28926924,9133 -238809,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.41086543,5256 -238816,CC(OC(=O)CSc1ccccc1)C(=O)NC1CCCCC1C,0,0.1335543,18723 -238817,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccccc1Cl)CS2,0,0.103762284,20972 -238825,COc1ccccc1OCCNC(=O)c1ccccc1OCc1c(C)noc1C,0,0.31035995,8311 -238829,N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1,0,0.07691126,22490 -238840,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCC3CCCO3)cc2OC)cc1,0,0.162584,16596 -238864,O=C(CSc1ccccc1)NNC(=O)c1ccncc1,0,0.07533846,22571 -238865,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)CC2)c(C)c1,0,0.114757515,20171 -238876,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.10528316,20876 -238909,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.090708286,21782 -238914,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1(c2ccccc2)CC1,0,0.0755895,22557 -238917,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.20386878,13711 -238927,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.0724826,22701 -238970,CC(C)C(C)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.074428536,22617 -238982,COc1ccccc1-c1nnc(SC(C)C(=O)NCC2CCCO2)n1C,0,0.076401025,22514 -238989,O=C(CSc1ccccc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07516624,22582 -238996,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.10724871,20721 -239007,COc1ccccc1NC(=O)C(C)OC(=O)Cc1ccsc1,0,0.12385437,19459 -239011,Cc1ccccc1OCC(=O)OCC(=O)NCCc1ccccc1,0,0.076122716,22523 -239017,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.08422631,22151 -239033,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccccc1)C2=O,0,0.041764557,23377 -239052,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OCC,0,0.0864667,22032 -239057,CC1(NC(=O)c2cc(Cl)nc3ccccc23)CCS(=O)(=O)C1,0,0.28469753,9328 -239059,COc1ccc(CCN2CC(C(=O)OCC(=O)NC(C)c3cccc(Cl)c3)CC2=O)cc1OC,0,0.046418786,23335 -239061,C=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.31723216,8048 -239066,O=C(CCC(=O)N1CCOCC1)NCCc1ccccc1,0,0.0556479,23203 -239074,COc1ccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2=O)c(OC)c1,0,0.041308466,23379 -239078,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.18390347,15071 -239128,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc(Cl)c3)CC2)c(C)c1,0,0.1460218,17853 -239139,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cn1,0,0.1902449,14611 -239159,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1OCC,0,0.45654872,4300 -239173,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)c1,0,0.22322276,12494 -239182,N#CC1(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)CCCCC1,0,0.123121664,19514 -239184,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.20520948,13637 -239185,CCN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25012264,10974 -239194,CCOc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1OCC,0,0.08702764,22005 -239202,O=C(Nc1ccncc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.11724414,19981 -239217,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1,0,0.51155275,3352 -239218,COc1cccc(CNC(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1,0,0.038344912,23395 -239219,CCN(CC)C(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.34441683,7134 -239220,CSCCC(NC(=O)c1ccco1)C(=O)N1CC(C)OC(C)C1,0,0.08814559,21942 -239236,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCCCC1,0,0.1544677,17181 -239252,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCOCC2)cc1,0,0.24060427,11529 -239253,CCOc1ccc(C(=O)CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.071528405,22743 -239261,Cc1cccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.29541305,8892 -239265,O=C(CCc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13907315,18331 -239268,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cccc(Br)c2)cc1,0,0.1558263,17086 -239273,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(N(CC)CC)cc1,0,0.18942025,14656 -239276,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.093620405,21607 -239288,Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccccc2C(C)C)cs1,0,0.31478563,8135 -239298,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3(C)CC3(Cl)Cl)n2)c1,0,0.18398044,15067 -239303,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.0991223,21265 -239339,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1,0,0.26234147,10378 -239380,CCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1049366,20903 -239385,CCN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13439295,18665 -239398,O=C(CNC(=O)c1ccc(Br)o1)NCC1CCCCC1,0,0.09614425,21447 -239399,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.08385637,22165 -239411,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(F)c(F)c1F,0,0.18268062,15143 -239413,CCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12505548,19358 -239422,CCN(C(=O)COC(=O)c1cc2c(s1)CCC(C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16077475,16739 -239429,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.0403287,23387 -239435,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2ncsc2c1,0,0.22729492,12245 -239443,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.40382972,5419 -239460,COc1cc(C(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc(OC)c1OC,0,0.47538126,3969 -239471,Cn1cccc1C(=O)NCc1ccccn1,0,0.12020151,19726 -239472,CC1CCCCN1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.23873724,11630 -239482,CC1CCN(C(=O)C(C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.09685533,21398 -239501,CCCCn1c(N)c(N(CC(C)C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.10575961,20837 -239512,CC1CCCC(NC(=O)CSc2nnc(C(F)(F)F)n2C)C1C,0,0.16194205,16648 -239513,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1OC,0,0.08445384,22133 -239530,COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.2756754,9770 -239534,NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)CCC2,0,0.16239636,16613 -239548,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CC2C)cc1,0,0.124289915,19421 -239570,NC(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc2c(c1)OCCO2,0,0.11571048,20089 -239586,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.38478172,5921 -239612,Cc1ccc(NC(=O)CN(C)CC(=O)N(C)Cc2ccccc2)cc1,0,0.11650945,20026 -239632,CC(NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1cccnc1,0,0.11989961,19749 -239647,C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.41910538,5067 -239678,CSc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.07738291,22468 -239711,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.29334006,8968 -239733,O=C(/C=C/c1cccc(Cl)c1Cl)OCC(=O)N1CCOCC1,0,0.09519685,21507 -239738,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.07641063,22513 -239742,CS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.17873178,15435 -239756,Cc1ccc(-n2nnnc2SCC(=O)N2CCNC2=O)cc1C,0,0.18711363,14841 -239764,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)cc1,0,0.20018622,13922 -239786,CCOCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)oc2ccccc12,0,0.4430414,4589 -239803,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.19889726,14010 -239825,Cc1ccc(C)c(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.11016969,20533 -239830,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.04635472,23337 -239847,COc1ccc(CN2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1F,0,0.37202054,6295 -239850,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(C)c1ccccc1,0,0.28448424,9333 -239860,CC(=O)Nc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.0803192,22330 -239869,O=C(CNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2C1=O,0,0.14460006,17949 -239884,COc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1[N+](=O)[O-],0,0.23834561,11653 -239888,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.17276733,15854 -239891,O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)c(F)c1F,1,0.5979205,2143 -239901,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc(C)on1,0,0.6137727,1935 -239907,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1C,0,0.33262515,7509 -239911,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.13782685,18416 -239927,O=C(COC(=O)c1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.15878086,16867 -239953,Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1CCc1ccccc1,0,0.2921932,9015 -239958,O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccc(N2CCOCC2)cc1,0,0.12498352,19365 -239969,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1CCCCC1,0,0.07664129,22501 -239986,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccc2c(c1)OCO2,0,0.116987675,20000 -239998,Cc1cc(C)cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1,0,0.2229408,12509 -240012,Cc1cccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1,0,0.15930106,16830 -240015,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1,0,0.2741317,9845 -240019,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCCCC1,0,0.0639008,22994 -240022,Cc1ccc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.23643576,11743 -240034,CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.08688798,22014 -240042,COc1ccc(NC(=O)COC(=O)C2CC2)c(OC)c1,0,0.048770756,23313 -240046,O=C(CSc1n[nH]c(-c2ccccc2F)n1)Nc1cc(F)ccc1F,0,0.30403125,8568 -240057,CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.078423105,22425 -240063,COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F,0,0.06384017,22996 -240070,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.081481315,22284 -240089,CCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.27098826,9996 -240096,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1F,0,0.61070174,1969 -240106,CCN(CC)c1cccc(OCC(=O)N2c3ccccc3CC2C)c1,0,0.4558223,4314 -240117,NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)c2ccccc12,0,0.124017596,19443 -240119,CC(=O)c1cccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1,0,0.16468999,16437 -240120,O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1,0,0.10139979,21133 -240130,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.15937352,16821 -240131,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.33378467,7475 -240132,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl,0,0.41488692,5165 -240133,CC(C#N)Sc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.266159,10202 -240137,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.22616152,12318 -240153,COc1ccccc1COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.07971811,22359 -240177,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC2C)c1C,0,0.24789435,11105 -240182,CC(C(=O)Nc1ccc2c(c1)OCO2)n1cnc2c1c(=O)n(C)c(=O)n2C,0,0.10304036,21015 -240186,CC(Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)NC1CCCC1,0,0.07149235,22744 -240187,Cc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.113104306,20292 -240192,O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2N1,0,0.32766396,7690 -240196,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.21649411,12887 -240200,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3F)ccc2N1,0,0.34521207,7113 -240208,O=C(Nc1ccc2c(c1)OCO2)C1CC1(Cl)Cl,0,0.31467018,8141 -240227,CN(C(=O)CSc1nnc(-c2cccnc2)o1)C1CCCCC1,0,0.13114268,18904 -240229,CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)C(c2ccccc2)C1,0,0.213826,13070 -240236,CC(C)(C)c1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1,0,0.26558915,10222 -240244,Cc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)o1,0,0.13550568,18582 -240245,COc1ccc(C(=O)NC2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1,0,0.16866536,16149 -240265,CC(C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)NCc1ccco1,0,0.09081871,21779 -240267,CC(CNC(=O)COC(=O)c1ccco1)c1ccccc1,0,0.102307186,21074 -240275,COc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,0,0.23859525,11639 -240311,Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.09899687,21271 -240313,CCCCN(C(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccccc1,0,0.097489424,21363 -240336,Cn1c(SCC(=O)NC2CCCc3ccccc32)nnc1C1CC1,0,0.11154413,20414 -240346,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C)cc1,0,0.1996665,13956 -240356,Cc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2ccc(Cl)cc12,0,0.23258248,11965 -240361,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCOCC1,0,0.06406889,22990 -240366,Cc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C1CC1,0,0.095817745,21465 -240381,CN(Cc1ccco1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.21392272,13057 -240396,Cc1ncc(CO)c(/C=N/NC(=O)c2ccoc2C)c1O,0,0.31607783,8091 -240403,CNc1snc(C)c1C(=O)OCC(=O)c1cc(F)ccc1OC,0,0.27877486,9618 -240408,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CNC(=O)C1CCCCC1,0,0.05670794,23173 -240418,COc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.097554475,21358 -240425,CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.14798993,17693 -240427,O=S(=O)(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1,0,0.2683265,10108 -240434,Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])n1,0,0.22173093,12572 -240450,COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1,0,0.21987113,12694 -240455,Cc1ccc(CC(=O)NNC(=O)c2cccs2)cc1C,0,0.17402807,15762 -240459,COc1ccccc1-c1noc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)n1,0,0.1472775,17764 -240467,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc2ccccc2o1,0,0.2778425,9657 -240481,CCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.12922491,19045 -240487,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccccc1Cl,0,0.08646429,22033 -240488,O=C(CCCOC(=O)c1ccc(O)cc1O)c1ccccc1,0,0.32554746,7775 -240496,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1C,0,0.11830586,19898 -240504,CNC1(C)[C@H]2CC[C@H](C2)C1(C)C,0,0.2793038,9587 -240519,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C,0,0.76383954,641 -240539,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1OC,0,0.16954266,16076 -240544,CN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19161059,14505 -240549,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(Br)cc2)c1C,0,0.3558246,6786 -240567,O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1ccccc1Cl,0,0.3090663,8368 -240570,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.08116006,22302 -240595,CC1CCCCN1CC(=O)Nc1ccc2c(c1)OCO2,0,0.12241964,19579 -240598,O=C(OCC(=O)N1CCCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.14876181,17633 -240608,CC(C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.13678521,18490 -240609,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10391404,20963 -240619,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3CCOCC3)CC2)c(C)c1,0,0.10508861,20891 -240634,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccccc1C#N,0,0.105572514,20851 -240635,O=C(CNc1cccc(F)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14993468,17535 -240641,CCOc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.43357074,4770 -240647,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c1,0,0.17957598,15383 -240648,C#CC(CC)(CC)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.09262909,21671 -240652,COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1,0,0.1844808,15038 -240663,CCC(C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)C1CCS(=O)(=O)C1,0,0.2628398,10352 -240674,Nc1c(C(=O)CSc2nncn2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1,0,0.19305588,14401 -240678,Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.1964712,14168 -240683,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1F,0,0.22151767,12592 -240707,OC[C@H]1OC(O)[C@H](O)[C@@H]1O,0,0.31623563,8084 -240726,Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.09658092,21410 -240728,COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1,0,0.11108834,20453 -240732,Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1Cl,0,0.46672252,4130 -240735,CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(NC3CC3)s2)c1C,1,0.37095496,6322 -240773,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.32192457,7909 -240774,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C,0,0.3311754,7564 -240781,C=CCn1cnnc1SCC(=O)NCC1COc2ccccc2O1,0,0.17905523,15417 -240786,CCOc1ccc(OCC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.074097134,22629 -240804,COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1F,0,0.20801838,13461 -240825,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1,0,0.16448711,16451 -240832,O=C1CCc2cc(S(=O)(=O)NC3CCCCC3)ccc2N1,0,0.18032184,15326 -240856,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.35211793,6883 -240861,CC(C)Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(=O)n(C)c1=O,0,0.18530296,14972 -240870,Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.17325877,15818 -240871,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1,0,0.5398215,2923 -240877,CNc1snc(C)c1C(=O)OC(C)C(=O)c1ccc(F)cc1,0,0.26549333,10225 -240890,CC(C(=O)NC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,0,0.078271955,22430 -240891,CC(C(=O)N1CCc2ccccc21)n1cnc2c1c(=O)n(C)c(=O)n2C,0,0.18121412,15265 -240910,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1cccc(F)c1,0,0.19654833,14162 -240912,N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.07371537,22654 -240931,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.22176866,12570 -240951,Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.11074302,20487 -240957,CC(C)n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.13392714,18702 -240967,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08666218,22022 -240971,Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2)s1,0,0.09327061,21627 -240976,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1,0,0.15674084,17020 -240980,O=S(=O)(NCCOc1ccccc1F)c1cccc(Br)c1,0,0.15754601,16961 -240983,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.06884374,22838 -241001,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1,0,0.07862656,22418 -241016,CCOc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.27035984,10035 -241021,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1NC(C)=O,0,0.1669693,16267 -241023,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.47178388,4026 -241047,CC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.1354889,18587 -241067,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.2517602,10886 -241072,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1,0,0.18048392,15317 -241073,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1Cl,0,0.16745192,16231 -241085,Cc1cccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.23444177,11850 -241100,COc1cc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.14832878,17666 -241106,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1,0,0.30374476,8574 -241114,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1CCC1,0,0.16193263,16650 -241124,Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c(C)o1,0,0.22956891,12133 -241131,CC1CC(C)CN(C(=O)COC(=O)c2ccc(Cl)nc2)C1,0,0.10470706,20917 -241133,Cn1nc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O,0,0.14393954,18003 -241141,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.07574395,22546 -241176,CN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1ccccc1Br,0,0.13704024,18468 -241178,CC(C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1cccc(F)c1,0,0.13278799,18784 -241181,O=C(O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.14549883,17882 -241205,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1,0,0.31256318,8222 -241220,Cc1cc(C(=O)OCC(=O)NC2CC2)c2ccccc2n1,0,0.108125366,20662 -241227,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)c1,0,0.33733425,7365 -241239,CC(CNC(=O)CN(C)CC(=O)Nc1ccccc1Br)c1ccccc1,0,0.087339215,21986 -241243,Cc1nc(CN2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)cs1,0,0.2745572,9822 -241246,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2c(C)noc2C)c1,0,0.16926967,16094 -241251,O=C(NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccccc1F,0,0.061598312,23065 -241265,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.0697056,22806 -241266,O=C(COC(=O)CCC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.08422323,22152 -241270,COc1ccc(C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.09377774,21599 -241277,CCOc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.07231989,22710 -241295,Cc1cnc(NC(=O)c2ccc3ncsc3c2)s1,0,0.63360035,1721 -241296,CCOc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1,0,0.10853339,20634 -241309,Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.18998975,14627 -241343,COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1ccccn1,0,0.13858959,18360 -241346,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.13226934,18819 -241351,CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.11696951,20002 -241352,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.079796456,22355 -241365,CC(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.08668409,22021 -241378,CC(Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1,0,0.12996708,18979 -241384,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccccc1,0,0.058847237,23129 -241387,CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1,0,0.07550031,22564 -241391,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,1,0.13710971,18464 -241392,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.20184842,13832 -241404,Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1,0,0.16724001,16243 -241408,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(O)cc2)CC1,0,0.26499557,10247 -241416,O=S(=O)(Cc1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.25061852,10946 -241425,COc1ccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1,0,0.18849084,14727 -241434,CC1CCCCC1NC(=O)COC(=O)/C=C/c1ccco1,0,0.087112084,21997 -241443,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCC1,0,0.13858697,18362 -241478,N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.14356184,18027 -241494,CC(C)C(=O)C1=Cc2cccc([N+](=O)[O-])c2OC1N1CCOCC1,0,0.21855277,12778 -241500,CCOC(=O)C(Cc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.22597708,12334 -241503,CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O,0,0.2323336,11979 -241504,O=C(CO)C(O)C(O)C(O)CO,0,0.14169982,18164 -241520,C=CCSc1nnc(CCc2ccccc2)n1N,0,0.12140345,19651 -241522,Cc1cccc(N2C(=O)C3CCCN3C2=S)c1C,0,0.38920996,5804 -241523,O=C1C2C3CCC(O3)C2C(=O)N1c1cc(OCC(F)F)cc([N+](=O)[O-])c1,0,0.20834057,13430 -241532,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3)CC2)c1,0,0.12125639,19659 -241538,CCC(C)N(C(=O)CSc1ncnc2sccc12)C1CCS(=O)(=O)C1,0,0.12537207,19335 -241557,O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1,0,0.300746,8693 -241560,CCC(=O)Nc1ccc(C(=O)COC(=O)Cc2ccsc2)cc1,0,0.10416411,20951 -241561,COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.2541901,10754 -241607,CCN(Cc1cccs1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.29011738,9106 -241615,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O,0,0.164608,16443 -241626,Cc1ccc(CONC(=O)c2ccccc2Cl)cc1,0,0.36027858,6650 -241629,Cc1ccc(C(=O)Nc2ccn(C)n2)cc1,0,0.19024743,14610 -241630,Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(C)cc3)n(C)n2)cc1,0,0.3305213,7590 -241633,CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(C)CO2)c2ccccc21,0,0.111390166,20424 -241659,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1,0,0.160923,16729 -241673,O=C(CNC(=O)c1ccccc1F)NCCc1ccccc1F,0,0.061548747,23068 -241696,COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1,0,0.42442632,4947 -241698,COc1ccc(C(C)(C)C)cc1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.14518301,17911 -241700,CCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC,1,0.10136352,21136 -241709,CCS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(OC)cc1,0,0.26533237,10234 -241720,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.36925638,6378 -241725,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.046082426,23340 -241741,CCOc1ccccc1OCCCC(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.19632153,14178 -241755,O=C1NC(=O)c2cc3ccccc3cc21,0,0.41430828,5182 -241762,CCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.28122613,9485 -241772,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19885273,14013 -241786,O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1,0,0.12991053,18984 -241796,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccccc1,0,0.092649534,21670 -241798,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.098013766,21329 -241817,CC1(C)OC(C)(C)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O,0,0.2136315,13083 -241822,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.24923983,11032 -241838,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)n1,0,0.23542339,11795 -241850,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1,0,0.21151097,13232 -241861,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.25512078,10716 -241878,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(=O)[nH]c1,0,0.19364369,14359 -241899,O=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.2143528,13028 -241901,O=C(COC(=O)c1ccc(F)cc1F)c1ccc[nH]1,0,0.19742249,14098 -241923,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.045978725,23342 -241929,COc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.19995359,13935 -241930,CCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07163512,22738 -241931,Cc1cc(C)c(NC(=O)CCCn2c(=O)oc3ccccc32)c(C)c1,0,0.24019715,11552 -241936,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.14475515,17938 -241940,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1ccc(Br)cc1,0,0.15060887,17484 -241948,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NC1CCCCC1,0,0.12377477,19467 -241979,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.08581972,22066 -241982,Nc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)[nH]c(=O)[nH]c1=O,0,0.19958337,13962 -241983,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.1107923,20480 -241985,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cccc(F)c1,0,0.33824933,7327 -242003,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.06846195,22855 -242023,O=C(NNC(=O)c1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.110889725,20468 -242024,CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1nc2ccccc2[nH]1,0,0.13508445,18619 -242030,COc1ccc(C(=O)COC(=O)c2ccccc2O)c(OC)c1,0,0.21261506,13153 -242032,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.11232032,20351 -242045,O=C(NCc1ccc(F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.30134282,8661 -242056,O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.25581986,10682 -242065,O=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2093492,13366 -242088,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCc1ccccc1,0,0.16937326,16089 -242128,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.19389243,14339 -242133,COc1cc(C(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.10015971,21203 -242148,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.06003318,23101 -242151,CC1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1,0,0.051242206,23283 -242152,O=C(COC(=O)CC1CCCC1)Nc1ccccc1[N+](=O)[O-],0,0.07373684,22653 -242153,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCc2ccccc21,0,0.21242832,13172 -242196,Cc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1,0,0.29774192,8812 -242205,CC(=O)c1cccc(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.051774338,23273 -242208,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.26366293,10308 -242211,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.13648824,18520 -242234,CC(=O)Oc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC(C)=O)c1OC(C)=O,0,0.16251594,16604 -242254,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1,0,0.12075608,19699 -242297,Cc1ccc(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1,0,0.12258011,19569 -242318,Cc1c(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.059452426,23115 -242333,Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)c(=O)n(C)c1=O,0,0.16093467,16725 -242348,O=C(Cc1ccsc1)Nc1ccc2c(c1)OCO2,0,0.19412503,14325 -242360,COc1ccccc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16330689,16543 -242387,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=COCCO1,0,0.3059019,8493 -242390,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.23870008,11634 -242392,COc1ccc(NC(=O)CSc2nnnn2C)cc1S(=O)(=O)N1CCCCC1,0,0.09292617,21653 -242405,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)c1,0,0.1463642,17822 -242408,Cc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.42291743,4991 -242416,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCCc1ccccc1,0,0.10240628,21062 -242426,Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.15814182,16914 -242429,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1,0,0.21487363,12981 -242432,O=C(CNCc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.3397972,7274 -242436,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.06842285,22858 -242457,CC(=O)NCc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1,0,0.6091715,1987 -242468,CC(C)C(NC(=O)c1ccccc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.0569398,23171 -242489,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c(=O)[nH]c1=O,0,0.17664708,15567 -242498,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.093786515,21597 -242499,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCCCCC1,0,0.107456684,20708 -242501,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC1CCS(=O)(=O)C1,0,0.1425172,18099 -242508,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.2300162,12104 -242512,Cc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.09813595,21322 -242525,COc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1,0,0.073643275,22656 -242537,O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.11966144,19770 -242545,Cc1ccccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.12912253,19057 -242549,O=C(NCC1CCCO1)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.29608965,8873 -242566,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.11815279,19909 -242643,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.593879,2185 -242655,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc2ccccc2n1,0,0.31408644,8163 -242671,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.44489512,4552 -242678,COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCCC1,0,0.2104264,13303 -242681,Cc1cc(C(=O)NNC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)o1,0,0.13461748,18647 -242684,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1OC,0,0.08060556,22319 -242693,O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCN1CCOCC1,0,0.453533,4362 -242700,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.10191254,21094 -242703,CC(NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.11447891,20191 -242708,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccc(C)c2)cc1,0,0.25136217,10915 -242730,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.25655645,10651 -242736,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.14265002,18088 -242750,CC(NC(=O)CNC(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1,0,0.11521279,20125 -242751,COc1ccc(OC)c(NC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)c1,0,0.14986463,17539 -242762,CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O,0,0.24983452,10990 -242783,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.09326154,21628 -242787,CCOc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.19381732,14348 -242794,Cc1cc(OCC(=O)OCC(=O)Nc2cccnc2Cl)ccc1Cl,0,0.15266892,17321 -242800,Cc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1C,0,0.062395435,23041 -242805,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1,0,0.48274913,3837 -242808,Cc1c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.12099421,19684 -242809,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.08471523,22128 -242815,COc1ccc(-n2c(SCC(=O)NC3CC3)nc3ccccc3c2=O)cc1OC,0,0.17469323,15713 -242823,COc1ccc(CCNC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.11951589,19784 -242824,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)s1,0,0.13070807,18933 -242827,CC(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c1,0,0.1935109,14371 -242841,COc1cc(C(C)=O)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.1730647,15835 -242843,CC(=O)c1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.49068066,3705 -242863,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3F)cc2)n1,0,0.2948494,8909 -242877,Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)NCC1CCCO1,0,0.09113628,21754 -242878,Cn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O,0,0.26336184,10322 -242885,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.24210693,11437 -242897,O=C(NCC1CCCO1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.10377654,20971 -242914,CCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.48941663,3722 -242937,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1,0,0.05512837,23214 -242947,COc1ccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc1S(=O)(=O)N1CCCC1,0,0.26140547,10434 -242951,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccco2)C1,0,0.1637917,16504 -242956,NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.31544107,8114 -242964,O=C(NC(=S)N1CCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.15236168,17345 -242970,CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.20080142,13883 -242975,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F,0,0.04918291,23309 -242990,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.079614624,22363 -242998,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(F)cc1,0,0.21476617,12993 -243006,CC1CN(S(=O)(=O)c2ccc(C(=O)N3c4ccccc4CC3C)cc2)CC(C)O1,0,0.26108465,10445 -243010,COC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.7114436,1022 -243019,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC,0,0.07326669,22675 -243021,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2cc(C)c(C)cc2C)C1=O,0,0.08642317,22036 -243024,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1,0,0.21437174,13024 -243031,N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.052518327,23264 -243044,COc1ccc(C(=O)NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.10675717,20752 -243049,Cc1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1C,0,0.16579396,16348 -243052,Cc1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c([N+](=O)[O-])c1,0,0.048012096,23324 -243054,O=C(Nc1ccc(SC(F)F)cc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.1964659,14169 -243055,O=C(O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2Br)c1,0,0.12899633,19066 -243064,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.0961041,21450 -243091,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1,0,0.30670178,8455 -243093,CC1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.40489534,5392 -243094,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2C)cc1,0,0.39498338,5646 -243101,COc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])c1,0,0.1658342,16344 -243104,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCCc3ccc(OC)cc3)c2)cc1,0,0.50792176,3424 -243115,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1,0,0.08726437,21989 -243135,CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.17712712,15538 -243143,Cc1ccccc1OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.21482001,12988 -243149,COc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.32627293,7736 -243163,Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.29961783,8736 -243183,CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1,0,0.11783216,19939 -243202,COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)cc1,0,0.11559869,20104 -243208,O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.12344629,19497 -243211,Cc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.28211927,9439 -243218,Cc1cccc(C)c1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.09504299,21516 -243225,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccncc2)c1,0,0.23300447,11937 -243230,COc1cccc(CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.074173994,22627 -243236,CSc1ccccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1,0,0.059815113,23103 -243252,CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)C1,0,0.12269038,19553 -243257,CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.066878445,22906 -243259,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.07592739,22532 -243260,O=C(CN1C(=O)CCOc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08407872,22157 -243265,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(F)c1,0,0.14023782,18250 -243267,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.06192149,23056 -243277,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.23150705,12032 -243283,Cc1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1C,0,0.111687705,20405 -243284,CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1)OCO2,0,0.12626903,19270 -243289,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1,0,0.12368884,19472 -243293,CC(C)C(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1nc2ccccc2[nH]1,0,0.23907518,11609 -243299,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2,0,0.09611023,21449 -243316,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(C)c1,0,0.6095862,1982 -243319,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.12011972,19733 -243322,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12227497,19593 -243362,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)N(C)c1ccccc1,0,0.19327958,14387 -243366,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.14206594,18139 -243368,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)CC2)cc1,0,0.16688275,16273 -243381,O=C(Cn1cc(C(F)(F)F)ccc1=O)NC1CCCC1,0,0.116539545,20023 -243382,CC1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1,1,0.5672073,2531 -243389,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08149811,22281 -243396,O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.14421163,17980 -243409,N#Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.19217683,14455 -243414,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2)no1,0,0.17842297,15454 -243415,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc1,0,0.3108363,8290 -243452,COC(=O)c1sc(S(=O)(=O)N2CC(C)OC(C)C2)c(C(=O)OC)c1C,0,0.2462567,11204 -243454,COc1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.14347105,18032 -243465,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.2376406,11683 -243488,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(F)c1F,0,0.17242844,15882 -243499,O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)N1CCCC1,0,0.15322162,17267 -243502,CC(NC(=O)COC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1Cl,0,0.119696714,19766 -243509,O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NCc1ccccc1,0,0.22409442,12439 -243511,COc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1Br,0,0.09559227,21483 -243519,COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2123359,13179 -243526,Cc1cc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc12,0,0.17926693,15402 -243529,CCOc1ccc(C(C)NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OCC,0,0.3489364,6983 -243541,CC(=O)c1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.15620217,17057 -243542,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1,0,0.09098948,21767 -243565,COCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.13093963,18920 -243569,CCN(C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1,0,0.18239766,15166 -243574,CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1,0,0.1336132,18719 -243584,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.19189395,14484 -243597,COc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2cccs2)c1,0,0.0891879,21875 -243658,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.2381496,11659 -243681,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)no1,0,0.2935805,8956 -243723,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)c(Cl)c1,0,0.16165411,16670 -243736,COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.31898874,7997 -243737,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.1227116,19552 -243740,CSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.10014695,21204 -243742,CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.16117801,16708 -243748,O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.2085748,13414 -243754,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1cc(C)ccc1C,0,0.16438684,16459 -243757,Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1C,0,0.23012878,12098 -243764,CC1CC1C(=O)OCC(=O)Nc1cccc(F)c1,0,0.08676225,22020 -243790,O=C(/C=C/c1ccco1)OCC(=O)c1ccc(OC(F)F)cc1,0,0.17119002,15952 -243794,CCOc1ccc(C(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.26359704,10311 -243831,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.21175906,13211 -243851,CCOC(=O)C1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C1,0,0.48297414,3834 -243858,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCC1,0,0.05437358,23227 -243861,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.099728264,21222 -243877,Cc1cccc(NC(=O)CNC(=O)CSc2nnc(C(F)(F)F)n2C)c1C,0,0.09841652,21306 -243891,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1C,0,0.18953879,14652 -243893,Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.087724954,21969 -243895,CC(C)COC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.09113102,21756 -243923,Cc1ccccc1OCC(=O)NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.081606984,22274 -243924,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)cc1,0,0.08203956,22252 -243933,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.22745594,12239 -243938,Cc1ccc(C(=O)N2CCCCC2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O,1,0.515095,3308 -243943,Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.054111887,23231 -243953,CC1(C)NC(=O)N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.107042566,20737 -243954,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)nc2n1,0,0.17419843,15749 -243958,O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCCOc1ccccc1,0,0.17405775,15759 -243959,COc1cc(NC(=O)CSCC(=O)N(C)C2CCCCC2)cc(OC)c1,0,0.13623834,18530 -243961,O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCNC1=O,0,0.10831816,20646 -243964,CCN(C(=O)Cn1ccc(C(F)(F)F)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21460709,13004 -243976,Cc1cc(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)c(C)n1C,0,0.53439796,3002 -243991,Cc1cc(C)cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c1,0,0.23434448,11856 -243997,CCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1458972,17864 -244001,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.14402041,17996 -244003,Cc1ccc(C)c(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.19171508,14496 -244013,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.12527455,19344 -244023,COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1OC,0,0.16616079,16319 -244051,Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)c1ccco1,0,0.079285465,22383 -244057,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)c1,0,0.051559918,23278 -244058,Cc1occc1C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.097228535,21381 -244067,COCCN(C(=O)CSc1nnc(-c2ccncc2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.053118575,23251 -244069,Cc1nnc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)s1,0,0.10391322,20964 -244071,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccc(C)cc3)c2)c1,0,0.44602415,4530 -244087,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O,0,0.08305174,22205 -244100,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)cc1,0,0.1094427,20571 -244102,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2[nH]1,0,0.18467839,15025 -244106,Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.35093322,6934 -244139,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.50748575,3432 -244149,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,0,0.27705693,9700 -244167,O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O,0,0.7569918,686 -244169,COc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1,0,0.5516194,2740 -244174,CC(c1ccc2c(c1)OCO2)n1c(=S)[nH]c2ccccc2c1=O,0,0.51100045,3366 -244186,COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,0,0.39514822,5640 -244190,COc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1OC,0,0.7500553,739 -244214,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)c1,0,0.28517637,9305 -244215,Cc1cn(C2CC(OC(=O)C(C)C)C(CO)O2)c(=O)[nH]c1=O,0,0.12410373,19434 -244224,COc1ccc(OC)c(C(C)NS(=O)(=O)c2cccs2)c1,0,0.24424052,11312 -244225,COc1ccccc1NC(=O)CSc1nccc(-c2ccco2)n1,0,0.2438318,11334 -244255,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(NC(C)C)s2)cc1,0,0.097360365,21373 -244258,COc1cccc(N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)c1,0,0.14138258,18182 -244259,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccccc1C(F)(F)F,0,0.13361168,18720 -244262,COc1ccc(CCNC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.12305266,19522 -244278,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1Cl,0,0.2937571,8948 -244283,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(CSC)o3)CC2)cc1,0,0.10872635,20619 -244288,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1,0,0.23302549,11935 -244298,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1,0,0.15012938,17518 -244299,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.10246306,21058 -244302,Cc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.25620154,10662 -244305,COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1,0,0.23043935,12082 -244310,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)Cc1ccccc1,0,0.09512398,21511 -244313,CCC(=O)c1ccc(OCC(=O)NC2CCCC2)cc1,0,0.120194376,19727 -244331,COc1ccc(Br)c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.26024026,10478 -244342,CC1CCCC(C)N1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.126604,19242 -244355,Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O,0,0.075622365,22553 -244356,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.10051394,21187 -244360,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.07124694,22752 -244361,COc1ccc(CN(C)C(C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1F,0,0.13800731,18403 -244372,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.14284275,18072 -244373,CSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(F)cc1,0,0.116578445,20020 -244374,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1COc2ccccc2O1,0,0.058271848,23143 -244382,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.114914656,20157 -244389,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)c1OC,0,0.11367141,20258 -244402,O=C(COc1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCS(=O)(=O)C1,0,0.11900874,19837 -244408,Cc1ccc(SCC(=O)NC(=O)NC2CCCC2)c(C)c1,0,0.14836621,17663 -244418,CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC1CC1,0,0.058078237,23147 -244423,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.095806606,21466 -244431,Cc1csc(SCC(=O)N(c2ccccc2)C(C)C)n1,0,0.2482255,11082 -244443,CCCN(CC1CC1)C(=S)NC(=O)c1ccccc1Br,0,0.24500836,11268 -244451,C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.310349,8312 -244458,Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1C1CC1,0,0.116180636,20058 -244468,COCC(C)n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.14810082,17687 -244481,COc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1,0,0.21302623,13129 -244486,Cn1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c2ccccc21,0,0.10191878,21093 -244488,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.1945529,14298 -244494,O=C(COc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.10100934,21158 -244504,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2)c1C,0,0.23272498,11956 -244521,N#Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.061976716,23054 -244522,COc1ccc2[nH]c(O)c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2c1,0,0.5822725,2340 -244525,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.076698676,22499 -244528,COCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19577816,14218 -244534,CCc1nn2c(=O)cc(COC(=O)c3ccc(SC)cc3OC)nc2s1,0,0.22202799,12557 -244537,COc1ccccc1CNC(=O)COC(=O)C1CC1,0,0.056167282,23191 -244555,CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1,0,0.41979712,5055 -244579,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.29035494,9090 -244581,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.28370416,9375 -244599,Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1,0,0.16057163,16755 -244619,Cc1csc2nc(COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc(=O)n12,0,0.7886476,494 -244623,CCC(C)c1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,0,0.1493014,17576 -244626,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1,0,0.20126593,13866 -244627,O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.30840287,8393 -244630,N#Cc1ccc(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1,0,0.31983605,7967 -244636,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.11478436,20168 -244653,O=C(Nc1ccc(N2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.26893362,10087 -244657,CN(CCOc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.23731847,11700 -244661,COc1ccc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.24929413,11023 -244666,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)c1,0,0.31725663,8045 -244672,O=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19091934,14559 -244682,CCc1noc(C)c1C(=O)OC(C)C(=O)c1c(C)[nH]c2ccccc12,0,0.4242194,4952 -244694,CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.07956452,22364 -244700,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccccc1Cl,0,0.2078755,13471 -244729,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.09696676,21393 -244733,COc1ccccc1N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1,0,0.6013033,2095 -244739,CN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18644811,14889 -244743,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1,0,0.13028087,18964 -244750,Cc1csc(SCC(=O)Nc2ccccc2C)n1,0,0.18117346,15269 -244757,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C)CC2)c(C)c1,0,0.24009566,11560 -244776,CC(OC(=O)c1ccccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.14707306,17776 -244778,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.13508841,18618 -244782,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)CC1,0,0.088787906,21907 -244791,CC(C)(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09372593,21601 -244792,N#Cc1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.058400866,23139 -244794,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1F,0,0.15319432,17271 -244805,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc(C)ccc12,0,0.21035723,13308 -244822,CC1CCC(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,0,0.06105945,23084 -244847,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1Br,0,0.1594376,16817 -244851,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.13974197,18282 -244852,O=S(=O)(Nc1ccccc1F)c1ccc(Cl)nc1,0,0.36313698,6572 -244855,COc1ccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.074719906,22602 -244856,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC1CC1,0,0.05880402,23131 -244861,Cc1c(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.10566123,20844 -244866,Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.06331952,23012 -244867,Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCCC1,0,0.071257226,22750 -244880,CCSc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.09198872,21708 -244907,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.10967015,20562 -244920,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.36044046,6647 -244936,CN(Cc1cccnc1)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.41279173,5212 -244942,O=C(COC(=O)c1ccc(OC(F)F)cc1)NC(=O)NC1CCCC1,0,0.10895858,20604 -244952,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3)CC2)cc1,0,0.09364551,21605 -244961,O=C1CCCN1C(=O)CSc1ncnc2sccc12,0,0.12295272,19527 -244962,O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.116402246,20039 -244968,Cc1cc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl,0,0.13484159,18632 -244982,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC1CCCCC1,0,0.1390359,18334 -244989,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19449258,14301 -244998,COc1ccc(Cl)cc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.31452173,8148 -245020,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C(=O)C12CCCCC2,0,0.105125405,20889 -245024,O=C(NNC(=O)c1ccc(Br)s1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.105758175,20838 -245035,COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1,0,0.09738941,21369 -245038,CCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O,0,0.10173509,21109 -245040,O=C(CSc1ccccc1F)Nc1ccc(N2CCOCC2)cc1,0,0.2672687,10153 -245047,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CO)cc1,0,0.1595427,16811 -245063,CC(=O)Nc1ccc(C(=O)COC(=O)c2cccs2)c(F)c1,0,0.18549187,14955 -245079,CC(C)c1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.2490406,11043 -245084,O=C(CN1CCN(C(=O)COc2cccc(F)c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.27999255,9546 -245095,COC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C,0,0.19193691,14478 -245099,COc1ccc(C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-],0,0.11352663,20268 -245100,Cc1cc(C)c(NC(=O)COC(=O)C2CCCCC2)c(C)c1,0,0.08153943,22278 -245103,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCC1,0,0.07934114,22378 -245106,CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)C(=O)N(CC)C1=O,0,0.17325284,15820 -245115,CC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1ccccc1,0,0.10464588,20919 -245120,COc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1,0,0.27315488,9899 -245129,O=C(COC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccc[nH]1,0,0.078205585,22434 -245132,CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.12590481,19290 -245159,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2ccccc2n1,0,0.21236484,13175 -245161,COc1ccc2nc(SC(C)C(=O)NC3(C#N)CCCCC3)[nH]c2c1,0,0.36833906,6409 -245164,CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1,0,0.07119207,22754 -245165,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1,0,0.12648214,19252 -245174,CCCCn1c(N)c(N(CC)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.14982426,17541 -245183,COc1ccc(OC)c(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.29262257,9000 -245184,COc1ccc(CNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.10119434,21146 -245185,CC1CCCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)C1,0,0.04207427,23376 -245205,Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1Cl,0,0.18373497,15078 -245222,O=C(CNC(=O)Cc1ccccc1)NCc1cccs1,0,0.118870184,19855 -245229,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(F)c1,0,0.1704141,16005 -245237,O=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2s1,0,0.6008447,2101 -245260,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ccc(F)cc1,0,0.21968266,12709 -245261,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.17308673,15832 -245266,CN1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1,0,0.36045054,6646 -245278,O=C(COC(=O)C1CCCCC1)Nc1cccc(Br)c1,0,0.080239095,22331 -245298,CC(C)OC(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.17495383,15689 -245299,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccc(F)cc1,1,0.76204413,651 -245323,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.1749361,15690 -245351,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1,0,0.19773471,14078 -245359,CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.122873105,19534 -245364,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.22610891,12323 -245372,Cc1ccc(C)c(-c2csc(NC(=O)c3c(C)noc3C)n2)c1,0,0.4611073,4218 -245382,O=C(OCCN1C(=O)c2ccccc2C1=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.10317968,21009 -245403,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cn1,0,0.09492614,21527 -245406,CCOc1ccc(OCC(=O)OCC(=O)Nc2ccccc2C#N)cc1,0,0.13035648,18958 -245407,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccc(O)c2)C1,0,0.16616163,16318 -245411,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1C,0,0.38923138,5802 -245433,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCC2)c1,0,0.26688606,10172 -245443,O=C(COC(=O)c1ccccn1)NCc1cccc(Cl)c1,0,0.11835745,19894 -245448,CC(OC(=O)c1cccnc1Cl)C(=O)NCc1ccccc1,0,0.12582107,19301 -245452,N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1F,0,0.11432028,20208 -245459,O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1514857,17412 -245462,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.043862283,23367 -245468,N#Cc1ccccc1COC(=O)c1ccc2c(c1)OCCO2,0,0.31493738,8130 -245472,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16534486,16385 -245502,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.082923844,22214 -245522,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2CC2)cc1,0,0.10608278,20806 -245523,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.13675673,18496 -245525,O=C(COC(=O)/C=C/c1ccccc1)NC1CC1,0,0.07326218,22676 -245527,Cc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C,0,0.25751686,10603 -245535,O=C(COc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1,0,0.34059596,7249 -245536,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCCC1,0,0.11199607,20379 -245545,Cc1cc(Cl)ccc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.11712222,19990 -245549,Cc1cc(=O)oc2cc(OCC(=O)NC3(C#N)CCCCC3)c(Cl)cc12,0,0.2967695,8847 -245567,CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)NC(=O)NC1C,0,0.12191144,19619 -245582,CN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.2138927,13063 -245602,O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc([N+](=O)[O-])c1,0,0.16950354,16080 -245606,COc1ccc(OCC(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.08414146,22156 -245622,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCNC1=O,0,0.11804206,19918 -245634,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1637611,16506 -245665,COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.1468564,17798 -245698,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.4160854,5132 -245706,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.07194402,22726 -245709,NC(=O)COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.05488041,23218 -245716,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1Cl,0,0.18256548,15154 -245720,O=C(OCC(=O)N1CCCC1)c1ccccc1C(=O)c1ccccc1,0,0.11879574,19861 -245735,Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.16205882,16639 -245759,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nccs2)cc1,0,0.14647757,17815 -245763,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)cc1,0,0.17851882,15446 -245771,Cc1ccc(C2=NN(C(=O)CSc3nnnn3C)C(c3ccco3)C2)cc1,0,0.28355,9381 -245776,COc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(OC)c1,0,0.17217766,15897 -245822,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1,0,0.22097777,12629 -245842,COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.1517404,17388 -245845,COc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.19485362,14275 -245856,CCc1cccc(CC)c1NC(=O)CSc1nnc(C2CC2)n1N,0,0.08292959,22213 -245865,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(Cl)ccc2c1=O,0,0.36442846,6518 -245909,Cc1cc(C)n2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nc2n1,0,0.13174719,18853 -245938,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,0,0.25607756,10670 -245941,Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1CC1CCCO1,0,0.123973615,19449 -245949,COc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.087762855,21968 -245950,CN(CC(=O)NCCc1ccccc1)CC(=O)Nc1ccc(F)cc1,0,0.070318565,22785 -245960,O=C(NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(N2CCCC2=O)c1,0,0.19975781,13949 -245969,O=C(CSc1ncnc2sccc12)N1CCN(C(=O)c2cccs2)CC1,0,0.26604754,10210 -245974,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.22100776,12624 -246000,Nc1c(N(Cc2ccccc2)C(=O)CCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.25710088,10623 -246007,COc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1,0,0.36369494,6547 -246043,Cc1cc(OCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1Cl,0,0.13146123,18878 -246049,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.3567157,6762 -246074,CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N(C)c1ccccc1,0,0.27378806,9867 -246086,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCC1,0,0.16616616,16317 -246125,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2)CC1,0,0.18006934,15342 -246140,COc1ccc(OCC(=O)OCC(=O)c2ccc(OC)c(F)c2)cc1,0,0.22331142,12488 -246146,O=C(OCC(=O)N1CCc2ccccc21)c1n[nH]c(=O)c2ccccc12,0,0.23056683,12078 -246149,COc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1F,0,0.14438353,17959 -246159,O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12547976,19330 -246165,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1,0,0.10643491,20779 -246182,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(Cl)c2)N2CCCC2)cc1,0,0.10990091,20548 -246183,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.10967462,20561 -246186,CSCCC(NC(=O)c1ccco1)C(=O)N1CCCC(C(F)(F)F)C1,0,0.07996828,22347 -246204,CCOc1ccccc1N1CCN(C(=O)c2ccccc2OCc2c(C)noc2C)CC1,0,0.5231749,3170 -246205,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.044810317,23359 -246209,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.20690738,13532 -246229,Cc1ccc(C)c(C(=O)CCC(=O)OCn2nnc3ccccc3c2=O)c1,0,0.14301828,18062 -246233,O=C(COC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)cn1,0,0.20738605,13500 -246239,COc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.055541683,23207 -246244,Cc1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1,0,0.09649232,21418 -246259,O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(F)cc1,0,0.53283596,3019 -246261,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.099368714,21253 -246267,CCc1nnc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1,0,0.80673295,396 -246271,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.46462503,4165 -246283,CN(CCOc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.32998896,7607 -246308,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.19050956,14587 -246315,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CC(C)OC(C)C2)c(OC)c1,0,0.1713752,15942 -246318,CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2ccccn2)cc1,0,0.08155779,22276 -246322,COc1ccccc1CNC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.083370104,22189 -246323,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCc1ccccc1,0,0.20642199,13568 -246324,COc1ccccc1OCCC(=O)NNC(=O)c1ccccc1F,0,0.087782905,21967 -246344,CCc1ccccc1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.1119481,20385 -246357,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CC1,0,0.08761719,21972 -246374,Cc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1C,1,0.059789646,23104 -246382,C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1,0,0.102620795,21045 -246386,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.09751465,21362 -246411,O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.567491,2526 -246432,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccs1,0,0.054076083,23232 -246453,CCCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.057290033,23163 -246454,CCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11088923,20469 -246467,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.15923056,16835 -246484,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC(C)C)C2=O)cc1,0,0.06677507,22912 -246487,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1,0,0.062978245,23023 -246491,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1,0,0.13043745,18954 -246504,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)N(C)C)cc1,0,0.3357872,7416 -246524,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2N)CC1,0,0.24282399,11406 -246553,CCC1CCCCN1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.064224385,22988 -246563,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.07020754,22790 -246564,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O,0,0.09459366,21552 -246567,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.1291625,19050 -246581,Cc1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.08651218,22030 -246582,COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1,0,0.20232406,13798 -246590,O=C(Nc1ccccc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,0,0.11334104,20279 -246613,Cc1cc(C)cc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)c1,0,0.5988837,2128 -246624,C=CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccc(Cl)cc3)cc2C1=O,0,0.36273843,6586 -246659,O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.071061626,22763 -246660,COc1cccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1,0,0.19197457,14475 -246685,COc1ccccc1CNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O,0,0.062358145,23044 -246701,COc1ccc(CCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.4687043,4094 -246709,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCCCCCC1,0,0.10662967,20763 -246724,CC(=O)c1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1,0,0.37145782,6310 -246748,O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.14818878,17679 -246761,COc1ccc(C(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCCC2)cc1,0,0.3447579,7126 -246765,COc1cccc(OC)c1C(=O)OCC(=O)N1CC(C)CC(C)C1,0,0.08690251,22011 -246771,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1coc2cc(C)c(C)cc12,0,0.33770975,7344 -246775,O=C(COC(=O)C1CC2CCCC(C1)C2=O)c1cccc(Br)c1,0,0.10532137,20873 -246791,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCCO1,0,0.14643183,17818 -246795,COCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10299857,21022 -246796,N#CCCN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccccc1,0,0.14189264,18151 -246811,CCOc1ccc(COC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.15919419,16837 -246814,COc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1,0,0.23672962,11727 -246821,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc21,0,0.23978561,11572 -246825,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)no1,0,0.48679414,3769 -246832,Cc1csc(SCC(=O)Nc2ccc(C)c(F)c2)n1,0,0.27144527,9974 -246837,N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.23443994,11851 -246852,COc1ccc(C(=O)COC(=O)c2cnc(C)cn2)cc1OC,0,0.15068161,17475 -246858,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.10123461,21143 -246859,CCN(C(=O)COC(=O)c1cnc(C)cn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.101117484,21151 -246865,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)no1,0,0.2117569,13213 -246869,Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccccc2)cc1,0,0.09081882,21778 -246879,CCOc1ccc(NC(=O)CN(C)C(=O)CSc2ccccc2)cc1OCC,0,0.08923023,21872 -246885,CC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.043964274,23363 -246933,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.19894113,14005 -246941,Cc1cc(C(=O)N2CC(C)CC(C)C2)c(C)o1,0,0.12232447,19591 -246947,N#CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2316673,12018 -246956,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.209007,13387 -246973,COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O,0,0.069348894,22821 -246975,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Br,0,0.09348238,21616 -246987,Cc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.09737391,21371 -247001,NC(=O)C1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.25992614,10499 -247003,Cc1cccc(NC(=O)CNC(=O)CSc2nc(N)cc(N)n2)c1C,0,0.16912882,16105 -247023,Cc1cc(C(=O)OCC(=O)NC2CC2)ccc1[N+](=O)[O-],0,0.10972117,20558 -247028,O=C(/C=C/c1cccs1)NNC(=O)c1ccccc1,0,0.26523048,10239 -247043,CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.19205151,14468 -247045,COc1cccc(NC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1,0,0.47263363,4007 -247048,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.0911852,21753 -247057,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21,0,0.37066042,6332 -247064,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cn1,0,0.16729954,16237 -247125,N#Cc1ccccc1COC(=O)CCC(=O)c1cccs1,0,0.2467627,11172 -247134,Cc1ccnc2nc(C(=O)OCC(=O)NCc3cccc(Cl)c3)nn12,0,0.08339443,22187 -247142,Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.19072881,14572 -247151,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC,0,0.057144165,23167 -247153,Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.066252455,22933 -247165,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1,0,0.07734535,22470 -247172,CC(C)(C)NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.10526002,20877 -247173,Cc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1,0,0.112883575,20307 -247174,O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.35680258,6757 -247176,O=C(COc1ccccc1F)Nc1ccccc1C(=O)NC1CC1,0,0.09553436,21484 -247191,Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCCC4)nc4sc(C)c(C)c34)CC2)cc1,0,0.556517,2662 -247196,Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.3329912,7498 -247204,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccccc4C(F)(F)F)C3=O)CC2)cc1,0,0.16994682,16046 -247209,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O,0,0.07272707,22693 -247215,CC1CCCC(NC(=O)NC(=O)COC(=O)c2ccc(O)cc2O)C1C,0,0.17189611,15916 -247228,CN(C(=O)COC(=O)c1cn(C)c2ccccc12)C1CCCCC1,0,0.12216535,19602 -247232,CCCCN(C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09278144,21666 -247240,CCN(C(=O)COC(=O)CCCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11954352,19782 -247264,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.040960237,23382 -247277,CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CCS(=O)(=O)C1,0,0.15643561,17041 -247279,CCOc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.08400422,22159 -247281,Cc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c2ccccc2n1,0,0.42067915,5035 -247288,CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.13830511,18383 -247297,N#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.119305104,19806 -247305,COCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07587874,22534 -247310,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)NC2CCCCC2)c1OC,0,0.067705244,22880 -247338,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC,0,0.116527066,20025 -247342,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc(OCC)c(OC)c1,0,0.3642465,6527 -247356,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)c1ccccc1,0,0.2636091,10310 -247388,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1cccs1,0,0.15527655,17129 -247402,O=C(COC(=O)c1ccccc1Cl)Nc1cccnc1Cl,0,0.109160855,20592 -247436,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)nc1,0,0.34667408,7058 -247440,Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1,0,0.12777998,19159 -247443,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)c1cccc(Cl)c1,0,0.09534019,21495 -247445,CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C1=O,0,0.37900347,6093 -247453,Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1,0,0.24660414,11179 -247455,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.15342312,17247 -247487,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C)C1=O,0,0.05172438,23274 -247504,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.1758295,15615 -247506,COc1ccc(OCC(=O)NC(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.18047588,15319 -247521,CC1CCCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1C,0,0.10846929,20640 -247525,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.12140377,19650 -247541,CCOc1ccccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14979051,17548 -247554,CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC,0,0.06852687,22852 -247566,CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.36003214,6661 -247574,CC(C)CN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16533758,16387 -247576,O=C(COC(=O)c1ccccc1O)NC(=O)c1ccc(OC(F)F)cc1,0,0.21576361,12932 -247578,CNc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-],0,0.18838936,14736 -247615,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N(C)C,0,0.28505382,9308 -247619,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.089975715,21835 -247622,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06655374,22918 -247637,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.07138365,22746 -247640,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc2nc(C)cc(C)n2n1,0,0.053431902,23245 -247642,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1,0,0.069779694,22804 -247643,COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.7513872,730 -247645,CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.1252005,19349 -247651,CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10801136,20674 -247666,O=C(CCNC(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1,0,0.05958376,23111 -247667,COCCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15570366,17097 -247673,CCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)c2ccccc2c1=O,0,0.12884077,19079 -247678,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccnn1C1CCCC1,0,0.08731771,21987 -247685,CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.10946355,20569 -247691,CCc1nnc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)s1,0,0.11256154,20334 -247693,COc1ccccc1CNC(=O)CCNC(=O)c1ccco1,0,0.06819529,22863 -247697,Cc1cccc(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)c1C,0,0.22215466,12545 -247700,CSCc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12,0,0.12563524,19317 -247709,CC(NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccco1,0,0.22155957,12584 -247718,Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1CC1CCCO1,0,0.26824954,10115 -247719,Cc1ccc(CNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.07637195,22515 -247741,O=S(=O)(c1ccc(SCc2ccc(Br)cc2)nc1)N1CCCCC1,0,0.4081323,5311 -247754,CCC(C)N(C(=O)CSc1nc(C)cc(C)c1C#N)C1CCS(=O)(=O)C1,0,0.16554475,16367 -247763,Cc1ccc(C(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.38815835,5833 -247767,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCCN2CCCC2=O)cc1,0,0.29649428,8858 -247775,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCC1CCCCC1,0,0.077153526,22482 -247778,O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18857375,14721 -247783,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(Cl)cc1Cl,0,0.11177466,20394 -247790,CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.07021313,22789 -247793,O=C(COC(=O)COc1ccc(Br)cc1)NC1CCCCCC1,0,0.10338341,21001 -247799,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1,0,0.11483019,20161 -247802,O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.13487391,18626 -247804,CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1,0,0.23236474,11976 -247819,COc1ccc(C(CNC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1,0,0.23635149,11749 -247822,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.1800313,15344 -247825,CC(C)(C)c1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1,0,0.4059128,5366 -247858,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.20188364,13829 -247867,CCOc1ccc(C(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1OCC,0,0.20306298,13751 -247904,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)cc1,0,0.37163442,6304 -247921,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07904198,22399 -247922,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccc(Cl)cc12,0,0.5324188,3025 -247928,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3F)CC2)c(C)c1,0,0.04368326,23369 -247939,C=CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccccc3)cc2C1=O,0,0.22361363,12468 -247980,COc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.25479448,10728 -247982,CC(=O)c1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.10410572,20956 -247984,O=C(CCC(=O)c1cccs1)NNC(=O)c1ccc(Cl)cc1,0,0.15915518,16842 -247997,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1,0,0.20198028,13826 -248006,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.088530555,21926 -248009,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1C,0,0.21654718,12882 -248027,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc(O)ccc23)CC1,0,0.1498928,17537 -248034,Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1,0,0.0460307,23341 -248039,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC,0,0.06763911,22884 -248052,COCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.1900131,14625 -248082,CCOc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.118392594,19888 -248096,COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(OC)cc23)CC1,0,0.34845537,7002 -248131,COc1cccc(C(=O)COC(=O)COc2c(C)cc(C)cc2C)c1,0,0.30113328,8676 -248154,O=C(NNC(=O)c1ccccc1F)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.17506726,15679 -248167,CSCCC(NC(=O)c1ccccc1)C(=O)NCCCSc1ccccc1,0,0.16707428,16262 -248168,Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1,0,0.11647785,20028 -248181,CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11807456,19917 -248189,COc1cc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc(OC)c1OC,0,0.15301968,17289 -248213,Cc1onc(-c2ccccc2)c1C(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18000115,15348 -248216,CC(Sc1ncn[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.18474276,15020 -248223,Cc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1,0,0.11892252,19846 -248225,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C(=O)C12CCCCC2,0,0.13780515,18418 -248238,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.38466465,5925 -248274,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O,0,0.10640376,20784 -248275,COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.15374711,17230 -248283,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NNC(=O)c1cccs1,0,0.13729396,18449 -248285,O=C(Nc1cc(Cl)ccc1N1CCCC1)C1=COCCO1,0,0.30298537,8598 -248296,CCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)NC1C,0,0.15206124,17369 -248334,O=[N+]([O-])c1ccccc1CNCCCCCO,0,0.30921525,8364 -248339,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.0950427,21517 -248344,CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.112355955,20347 -248346,Cc1cccc(CN2CCN(C(=O)CN(C)C(C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1,0,0.057709254,23156 -248349,CCOc1ccc2nc(NC(=O)Cn3c(C)csc3=O)sc2c1,0,0.45142773,4402 -248353,Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.1326139,18801 -248360,O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCC1CCCO1,0,0.21392053,13058 -248368,O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(O)cc1O,0,0.2030216,13752 -248381,O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1F,0,0.60360694,2068 -248394,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccccc1,0,0.15131374,17423 -248415,CC(=O)Nc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.10495343,20901 -248418,Cc1nn(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1[N+](=O)[O-],0,0.08099321,22304 -248427,Oc1ccc(Cl)cc1CNCc1ccc(F)c(F)c1,0,0.38717714,5858 -248429,Cc1ccc(-c2nc(N)nc(N)n2)c(C)c1,0,0.54003114,2917 -248453,Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.14336863,18040 -248462,O=C(COC(=O)c1ccc(Cl)nc1)NNC(=O)c1ccc(Br)cc1,0,0.11457698,20187 -248473,Cc1c(C(=O)NCc2ccco2)oc2c(F)cccc12,0,0.30722058,8433 -248479,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.5838516,2324 -248485,C[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.46722895,4122 -248495,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.28666195,9244 -248499,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cccc(Cl)c3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.56993526,2502 -248511,CCCCNc1c(-c2ccc(-c3ccc(OC)cc3)c(OC)c2)nc2ccccn12,1,0.9302349,34 -248521,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.13590185,18560 -248524,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.3028438,8601 -248530,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.32568926,7771 -248531,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.39908278,5544 -248550,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2cccnc2)N[C@H]1c1ccc(Br)cc1,0,0.42190444,5014 -248554,CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.19491786,14272 -248566,C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.52270955,3181 -248568,CC(C)C[C@@H](CN1C(=O)C(=O)NC[C@@H]1CC(C)C)NC(=O)Cc1ccccc1,0,0.12833402,19118 -248573,CCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2ccc(Cl)cn12,1,0.9373232,28 -248607,CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.34122303,7233 -248617,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.12265533,19558 -248628,CCCCNc1c(-c2cccc(-c3ccc(OC)cc3)c2)nc2cc(C)ccn12,1,0.9136668,52 -248632,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.105881795,20827 -248647,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.20066743,13891 -248659,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.39582536,5620 -248670,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.16343303,16531 -248680,CNC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.51973915,3230 -248700,Cc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.89082694,93 -248741,Cc1nn(CC(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1[N+](=O)[O-],0,0.1157797,20082 -248745,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.1738816,15771 -248756,COc1ccc(CC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.0899928,21834 -248781,Cn1c(CC(=O)NNC(=O)c2cccnc2)nc2ccccc21,0,0.11137894,20425 -248789,Cn1nc(C(=O)NNC(=O)CCOc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O,0,0.3105182,8300 -248791,Cc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)o1,0,0.095121965,21512 -248817,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccccc12,0,0.365815,6470 -248845,CCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13581476,18564 -248856,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3cccc(C(F)(F)F)c3)CC2)c(C)c1,0,0.08536053,22090 -248859,COc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC,0,0.17367193,15790 -248864,Cc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.2329514,11942 -248866,CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1,0,0.09313287,21633 -248867,CCc1noc(C)c1C(=O)NNC(=O)COc1ccccc1C,0,0.09580386,21467 -248878,Cc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1,0,0.16409211,16478 -248887,CCCCn1c(N)c(N(CC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.40135857,5490 -248901,CCC(C(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1,0,0.5562202,2667 -248912,CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1,0,0.46219316,4202 -248921,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)c1ccccc1,1,0.59835166,2137 -248944,Clc1ccc(-c2cnnc(-c3ccccn3)n2)cc1,0,0.5166051,3288 -248954,COCCNC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1,0,0.43032458,4823 -248967,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccncc2)=NO1,0,0.19701149,14120 -248968,O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.16068928,16745 -248981,CC(C)(C)CNC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,0,0.19354786,14368 -249026,COc1ccc(C(=O)NCC(=O)NC2=NCCS2)cc1,0,0.087118134,21996 -249028,Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1,0,0.27423462,9838 -249036,Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.17969972,15372 -249069,COCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.7261306,897 -249099,O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)on1,0,0.502853,3507 -249140,CCCSc1n[nH]c(NC(C)=O)n1,0,0.09874413,21287 -249191,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1,0,0.4143802,5178 -249198,CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.299611,8737 -249202,Nc1nc2n(n1)C(c1cccc(Br)c1)CC(c1ccccc1)N2,0,0.25607485,10671 -249221,CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1,0,0.6671251,1387 -249222,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccccc3Cl)nn21,0,0.17702645,15544 -249262,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.12941815,19023 -249280,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.1976311,14087 -249287,O=C(Nc1cccc(F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.20938171,13363 -249295,O=C(CSc1ncnc2ccccc12)N1CCCC1,0,0.16321091,16551 -249317,COC(=O)c1ccc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(C)cc2)cc1,0,0.2708706,10003 -249346,CCS(=O)(=O)n1nc(-c2ccccc2)cc1N,0,0.24610075,11214 -249357,CCOC(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.13436137,18669 -249361,O=C1Nc2ccc(S(=O)(=O)N3CCCC3C(=O)O)c3cccc1c23,0,0.2169994,12858 -249378,CCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.1318483,18849 -249384,Cc1nc(N(C)C)c2sc(=S)n(C)c2n1,0,0.42367113,4966 -249393,CCOc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.12086614,19695 -249404,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1,0,0.38011566,6069 -249413,Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCC(C)CC3)cc12,0,0.66235214,1418 -249426,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,0,0.3844578,5939 -249471,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccccc2)CC1,0,0.10037045,21192 -249499,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3F)nc2n1,0,0.15569495,17100 -249513,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.59374845,2187 -249524,CSC1=NCCN1C(=O)Cc1ccc(Cl)cc1,0,0.21053363,13290 -249530,Cc1cnc(N)c2c(=O)oc3ccccc3c12,0,0.40864775,5297 -249587,Cc1cccc(N(C)C(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.28992054,9111 -249594,COc1ccc(C(C)N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1,0,0.16678397,16277 -249604,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccccc1,0,0.24068914,11522 -249616,CSc1ccccc1NC(=O)c1onc(C)c1Cl,0,0.27692363,9706 -249618,COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1,0,0.34543982,7108 -249650,CC(C)C(=O)N1CCN(c2ccccc2N)CC1,0,0.21293837,13133 -249657,Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1,0,0.10671796,20754 -249666,Cc1ccc(C2CC(c3cccc(Br)c3)n3nc(N)nc3N2)cc1,0,0.19397539,14333 -249685,CC(=O)N1CCN=C1SCc1ccccc1F,0,0.13540256,18596 -249690,Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)n(-c2ccccc2)n1,0,0.5120389,3348 -249730,Cc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1,0,0.21833375,12791 -249753,CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.4356126,4729 -249754,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1,0,0.07562396,22552 -249775,CCOC(=O)C1CCCN(c2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)C1,0,0.1774478,15510 -249780,Cc1cc(NC(=O)CSc2nnc(C)c(=O)[nH]2)no1,0,0.10602921,20812 -249793,CC12C(=O)N(c3cccc4cccnc34)C(=O)C1C1C=CC2C1,0,0.4436571,4579 -249794,CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O,0,0.1080242,20672 -249795,O=C(Nc1cc(Cl)ccc1Cl)c1noc2c1CCCC2,0,0.38135517,6030 -249802,COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC,0,0.17009611,16031 -249819,CN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.18231878,15172 -249827,CCc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.26702094,10167 -249855,COc1cc(Nc2cc(C)nc3nc(C)nn23)cc(OC)c1OC,0,0.36650038,6458 -249858,Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1F,0,0.31718692,8049 -249859,O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCC1=O,0,0.074037485,22635 -249869,Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CCC2,0,0.35241145,6877 -249959,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1,0,0.16400015,16487 -249965,C=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.5503085,2766 -249990,COc1cccc(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.16850047,16163 -249998,CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1,0,0.28899398,9150 -250010,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)cc1,0,0.50230354,3515 -250019,COc1ccc(OC)c(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1,0,0.23257272,11967 -250021,CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)C1,0,0.14010537,18258 -250082,Cc1ccc(NC(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,0,0.29995996,8729 -250097,NC(=O)NC1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.38341054,5972 -250117,Clc1ccccc1C1CC(c2ccccc2)Nc2ncnn21,0,0.24973433,10995 -250125,CC1CCCCN1CCn1cnc2c([nH]c3ccccc32)c1=O,0,0.22694996,12275 -250128,COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1,0,0.4065957,5353 -250140,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1,0,0.38386282,5957 -250197,Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(F)cc1)N2,0,0.22110857,12616 -250227,CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.2587737,10550 -250232,CCCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2,0,0.14980328,17544 -250258,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1CCCN1CCOCC1,0,0.2124836,13166 -250268,COC(=O)c1cc(NC(=O)c2nccnc2C(=O)O)cc(C(=O)OC)c1,0,0.13566059,18573 -250287,CCCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.19148508,14513 -250289,CC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.09012507,21825 -250317,COc1ccccc1Nc1cc(C(=O)NCCCN2CCOCC2)c2ccccc2n1,0,0.6148549,1922 -250332,COC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.15988915,16795 -250338,COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1,0,0.21009867,13320 -250339,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)c1,0,0.537299,2960 -250340,CCOCCCNC(=O)Cn1cc2c(n1)CCCC2,0,0.13100477,18911 -250348,Cc1ccc(Cn2ccc(NC(=O)c3cc(CC(C)C)on3)n2)cc1,0,0.36759746,6425 -250349,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccn3)c(C)o2)cc1,0,0.17637175,15580 -250365,CCOC(=O)c1c(N)nn(C(=O)CC)c1-c1ccccc1,0,0.14294845,18065 -250391,COc1cc2c(c(OC)c1)C(c1cccc(OC)c1OC)CC(=O)N2,0,0.65289944,1506 -250396,COc1cc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc(OC)c1,0,0.31551698,8111 -250404,CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC,0,0.28146943,9472 -250405,COC(=O)c1cc2c(s1)-c1ccccc1OC2,0,0.48376924,3824 -250445,CCOc1ccc(NC2CCN(C(C)=O)CC2)cc1,0,0.113647066,20261 -250484,COc1ccc(NC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2492688,11025 -250494,CC(=O)N1CCN=C1SCc1ccccc1Cl,0,0.16057436,16754 -250505,CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1,0,0.16958617,16075 -250517,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.19407097,14329 -250528,COc1ccc2[nH]cc(CCNC(=O)C3CCCNC3=O)c2c1,0,0.11044131,20510 -250546,Cc1cc(Nc2cccc(C)c2C)n2nc(C)nc2n1,0,0.23331688,11923 -250553,COc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1,0,0.27576303,9766 -250562,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21,0,0.4271878,4891 -250588,CC(C)C(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,0,0.23838338,11650 -250593,COC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.31797385,8026 -250594,Cc1cccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)c1,0,0.22217283,12544 -250599,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21,0,0.3150246,8127 -250605,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.23098254,12059 -250653,CC1CCCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1,0,0.44654173,4511 -250655,COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1,0,0.07603576,22526 -250656,Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1,0,0.15321793,17268 -250658,CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.36187193,6609 -250681,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccccc2Cl)c1,0,0.5229702,3175 -250702,COc1cc(NC(=O)c2nccnc2C(=O)O)cc(OC)c1,0,0.13148537,18877 -250705,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1C,0,0.21360801,13085 -250759,Cc1ccc(-c2c(C(=O)N3CCOCC3)oc(=O)c3ccccc23)cc1,0,0.2695888,10057 -250771,COc1cccc2cc(C(=O)N3CCC(C)CC3)c(=O)oc12,0,0.16157448,16673 -250789,Cc1c(C#N)c2ccccc2n1CC(=O)N1CCc2ccccc2C1,0,0.51566815,3298 -250790,CCOc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,0,0.22155796,12585 -250798,CC(C)CN(CCNC(=O)CC1Oc2ccccc2NC1=O)CC(C)C,0,0.089207366,21873 -250810,CC(=O)N1c2ccccc2N(Cc2ccc(C)cc2C)C(=O)C1(C)C,1,0.22597244,12335 -250838,CCCCNC(=O)CS(=O)Cc1nc(-c2cccs2)oc1C,0,0.12734061,19190 -250840,CCC(C)NC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.08147996,22285 -250858,COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)ccc4OC)CC(=O)N3C2)c(OC)c1,0,0.54039,2911 -250878,CCOc1ccccc1C1CC(c2ccccc2)Nc2nc(N)nn21,0,0.23490584,11824 -250889,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2,0,0.22601865,12331 -250892,COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1OC,0,0.45089066,4413 -250929,CC1CSc2nnc(CCc3ccccc3)n21,0,0.16147673,16681 -250947,CCOC(=O)C1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.11694614,20003 -250956,COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1,0,0.3319812,7535 -250970,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.38067314,6053 -250992,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1,0,0.20993122,13324 -250999,CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.30946204,8353 -251001,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.10418257,20950 -251005,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1cccs1,0,0.2090928,13381 -251031,COc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.18198822,15199 -251042,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1,0,0.1643859,16460 -251045,Fc1ccc(Cc2nnc(-c3cccs3)o2)cc1,0,0.24449387,11305 -251052,Cn1c(NCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.5649115,2563 -251064,CC(C)CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.1975738,14091 -251081,CC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1,1,0.39421752,5664 -251098,Cc1csc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)n1,0,0.3328136,7502 -251120,NC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1N,0,0.3840477,5949 -251124,O=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1781934,15467 -251129,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.6700627,1364 -251149,COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1,0,0.7093897,1036 -251159,CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,0,0.2620326,10394 -251177,COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1,0,0.39672992,5595 -251181,CCOc1ccccc1C1N(c2ccc(OC)cc2)C(=O)C2CCCN21,0,0.4776843,3920 -251207,CC(NC(=O)Cn1cc2c(n1)CCCCC2)c1ccccc1,0,0.20978995,13337 -251220,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.17019358,16022 -251234,COc1ccc(Cl)cc1NC(=O)C1CSC(c2ccncc2)=N1,0,0.4082163,5307 -251254,CNc1nc(C)nc(-c2ccccc2O)n1,0,0.4759523,3952 -251260,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.32263368,7881 -251281,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.15322676,17266 -251308,CCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.091263115,21747 -251313,O=C(CCc1ccccc1)N1CCN(CCO)CC1,0,0.15504874,17144 -251341,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.14747399,17749 -251343,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.19423257,14316 -251351,COc1ccc(OC)c(CNC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.17515771,15671 -251354,Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.39159,5740 -251355,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1,0,0.211375,13240 -251360,COCCNC(=O)CN1CCN(Cc2cccc(Cl)c2)C1=O,0,0.09019098,21821 -251362,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl,0,0.19952367,13966 -251364,Cc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.46357015,4182 -251389,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc2N1,0,0.16404249,16482 -251406,COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1,0,0.32534215,7786 -251408,COc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccccn2)c(OC)c1,0,0.21324629,13121 -251415,Oc1ccccc1-c1nnc(COc2ccc(Cl)cc2Cl)o1,0,0.42885762,4855 -251432,CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OCC)c1,0,0.5567334,2659 -251461,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1,0,0.16018553,16777 -251488,CCC(C)NC(=O)c1c(-c2cc(Cl)c(OC)c(Cl)c2)noc1C,0,0.21351369,13092 -251494,COc1cc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc(OC)c1OC,0,0.7996335,435 -251520,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.16277677,16577 -251541,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.23946795,11593 -251555,CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1,0,0.4200541,5050 -251559,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.12086824,19694 -251585,CCCCN1C(=O)C(O)(CC(=O)c2ccccc2OC)c2ccccc21,0,0.21160959,13224 -251605,CCc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.30805326,8404 -251628,O=C(O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12,0,0.21435846,13027 -251633,CCCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1,0,0.23231305,11980 -251693,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.137796,18419 -251694,CCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.1354764,18590 -251708,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1,0,0.42774177,4879 -251736,CCOCCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.113747925,20251 -251759,c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,0,0.24633965,11197 -251782,CCN(Cc1ccccc1)C(=O)Cn1cc2c(n1)CCCC2,0,0.18065764,15294 -251786,Cc1cc(C)cc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)noc2C)c1,0,0.21653341,12883 -251799,CCOC(=O)c1sc(NC(=O)c2cccnc2)nc1C,0,0.35440862,6829 -251801,CC(=O)c1ccc(OCC(O)CN2C(C)CCCC2C)cc1,0,0.18334173,15097 -251835,CCCCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.16507909,16401 -251836,CC(C)CCN(C)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.15938328,16820 -251847,Cc1cc(Nc2ccc(F)cc2C)n2nc(C)nc2n1,0,0.18397637,15068 -251852,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.11308801,20295 -251857,CCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O,0,0.23283145,11947 -251858,N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1,0,0.28755128,9208 -251862,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1,0,0.095738575,21471 -251871,COc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC,0,0.3761857,6184 -251874,Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.20037152,13909 -251876,Cc1cc(OCC(=O)N(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.5372581,2961 -251881,CCc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.20392424,13707 -251900,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1,0,0.3192383,7988 -251904,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.1011337,21150 -251920,COC(=O)C1=C(C)NC(=O)CC1c1cccc(Cl)c1Cl,0,0.46026814,4237 -251934,COc1cc(OC)cc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1,0,0.5239053,3153 -251966,COc1cccc(C2CC(c3c(F)cccc3Cl)n3nc(N)nc3N2)c1,0,0.19548322,14237 -252000,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2F)cc1,0,0.12981118,18994 -252018,CC(C)C(=O)Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1,0,0.13441768,18663 -252060,CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c2ccccc21,0,0.23253232,11969 -252062,CC(C)Cc1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.16253343,16602 -252107,Cc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1,0,0.7188808,958 -252130,Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1,0,0.356745,6761 -252135,CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21,0,0.22516194,12377 -252145,c1ccc(C2NCc3ccccc3-n3cccc32)cc1,0,0.54310364,2866 -252153,O=C(Nc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.19341558,14377 -252181,CCc1cccc(Nc2cc(C)nc3ncnn23)c1,0,0.39187908,5733 -252214,CCCCNc1cc(=O)n(C)c(=O)[nH]1,0,0.14351355,18029 -252218,CC(=O)N1CCN=C1SCc1ccc(Cl)cc1,0,0.19668391,14146 -252240,Oc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.8390428,244 -252244,CSC1=NCCN1C(=O)c1ccc(Br)o1,0,0.15577589,17094 -252252,COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.43148634,4801 -252266,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.11086798,20472 -252278,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.20224842,13808 -252282,COc1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)cc1,0,0.10721424,20725 -252287,CCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12,0,0.23403785,11879 -252299,CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.22977251,12120 -252304,CC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.2069454,13530 -252310,N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCC1,0,0.5252746,3140 -252370,CCN(c1ccccc1)c1cc(C)nc2ncnn12,0,0.2505503,10953 -252387,COC(=O)c1sc2ccccc2c1N,0,0.30959365,8348 -252450,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2F)cc1,0,0.40797222,5319 -252453,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.12562497,19318 -252459,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.15853506,16884 -252462,COc1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1OC,0,0.20655006,13559 -252467,CCC(C)N(CCNC(=O)CC1Oc2ccc(C)cc2NC1=O)C1CCCCC1,0,0.090212055,21818 -252473,O=C(C1CC1)N1CCN=C1SCc1ccc(F)cc1,0,0.13928795,18314 -252482,CC(C)N(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1,0,0.27346408,9880 -252486,CCOC(=O)C1CCCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1,0,0.06450969,22977 -252515,Cc1cccc(-c2noc(CCc3ccccc3)n2)c1,0,0.32302374,7865 -252527,CCOc1ccc(C2C(C(=O)NC)=C(C)Nc3nc4ccccc4n32)cc1OC,0,0.44888014,4450 -252538,COC(=O)C1(C)NC(=O)c2ccccc2N1,0,0.2213331,12601 -252563,Cc1cc(SCC(=O)c2ccccc2)n2nc(C)nc2n1,0,0.16481562,16423 -252565,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccc2)c(C)o1,0,0.35651615,6768 -252566,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2=O,0,0.41945195,5060 -252573,CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.12427438,19422 -252579,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1,0,0.12861042,19098 -252602,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)CC2C)c1,0,0.2430438,11383 -252614,COc1cccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)c1,0,0.15872842,16873 -252670,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1,0,0.2160394,12918 -252675,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)o1,0,0.29047927,9084 -252681,COc1cccc(C(=O)N2CCN=C2SCc2cccnc2)c1OC,0,0.23333524,11920 -252690,O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.45600507,4311 -252705,CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.22019152,12678 -252706,COc1cc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.3694387,6374 -252709,COc1ccc(N2C(=O)C3CCCN3C2c2cc(OC)c(OC)cc2OC)cc1,0,0.35532543,6800 -252747,CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.26932904,10066 -252758,C=CCn1c(SCCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1536785,17233 -252768,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SC(C)C2,0,0.21997476,12686 -252787,Cn1c(NC(=O)CC(C)(C)C)cc(=O)n(C)c1=O,0,0.21951312,12726 -252788,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.25858557,10557 -252798,COc1ccc(-c2nnc(NC(=O)C(C)C)o2)cc1,0,0.19243519,14441 -252815,COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.4569116,4295 -252838,CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1,0,0.41650075,5122 -252854,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2OC)CC1,0,0.10877685,20615 -252855,CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.20750281,13492 -252856,CCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2963605,8866 -252866,CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.30950263,8351 -252880,Cc1ccc(Cn2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.22445017,12413 -252901,CCOCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16828461,16175 -252945,Cc1nc2sc(C(c3cccs3)N3CC(C)CC(C)C3)c(O)n2n1,0,0.4274812,4885 -252950,COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2,0,0.26703906,10165 -252962,CC(C)c1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1,0,0.23268197,11958 -252977,CCOc1ccc(NC(=O)c2ccc(N)cc2)cc1,0,0.398009,5571 -252983,COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2,0,0.29986593,8731 -252984,Nc1ccc(Nc2ccccc2N)cc1,0,0.3697037,6364 -252989,CC1Cc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2S1,0,0.19153471,14511 -252999,C=C(C)Cn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15744436,16974 -253000,Cn1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.34652942,7064 -253033,CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.26184255,10406 -253037,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2F)c1O,0,0.5085,3414 -253053,CCCCc1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.3925309,5712 -253054,CCOC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.122727916,19548 -253057,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.2179453,12811 -253071,O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1ccccc1,0,0.17171365,15925 -253084,Cc1cccc(-n2ncc3c(NCc4ccccn4)ncnc32)c1,0,0.5894526,2247 -253097,CC(C)C(=O)Nc1nnc(-c2ccccc2)o1,0,0.14538682,17895 -253103,COc1cccc(-c2nnc(NC(C)=O)o2)c1,0,0.1603132,16768 -253115,COc1cc(C(=O)NCCc2cn3ccc(C)cc3n2)cc(OC)c1OC,0,0.4920161,3678 -253124,C=CCn1c(SCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.20762302,13484 -253137,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)C2,0,0.16771847,16211 -253145,CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.12107109,19678 -253147,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1OC,0,0.09814546,21321 -253149,CCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18165097,15233 -253151,COC(=O)c1c(N)sc(C(C)=O)c1C,0,0.2433842,11357 -253154,Cc1ccn2cc(CNC(=O)c3ccc(Br)o3)nc2c1,0,0.22044379,12661 -253161,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1,0,0.20504823,13645 -253176,CCC(CC)C(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.104956634,20900 -253180,CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O,0,0.11657254,20021 -253195,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1,0,0.11754203,19954 -253206,Cc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2nccs2)c1,0,0.12576409,19308 -253207,Oc1c(C(c2ccco2)N2CCOCC2)sc2ncnn12,0,0.34738207,7035 -253216,CCCn1c(C2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21,0,0.49833864,3577 -253222,Cc1ccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.24400373,11325 -253228,COc1ccc(OC)c2c1sc(=NC(=O)c1ccco1)n2C,0,0.5181721,3260 -253249,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NC1CCCC1,0,0.133893,18704 -253259,Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc(F)c1)CS(=O)C2,0,0.39367467,5677 -253275,Cc1ccc(S(=O)(=O)NCC(=O)N2CCOCC2)cc1,0,0.066050425,22936 -253284,COc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1,0,0.65526265,1491 -253298,CCOC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12,0,0.38279864,5995 -253324,CCOC(=O)C1CCCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)C1,0,0.10962418,20563 -253331,Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1,0,0.28897306,9152 -253351,Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCO,0,0.16102801,16719 -253360,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.25467324,10735 -253368,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2cccs2)cs1,0,0.20832355,13432 -253377,Cc1[nH]c2ccccc2c1SCC(=O)N1CCOCC1,0,0.17349881,15804 -253381,CCCSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.31266332,8218 -253424,CCCCCn1c(CNC(=O)CC)nc2ccccc21,0,0.19882536,14016 -253442,Cc1ccc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2c1C,0,0.16289045,16568 -253459,COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c1,0,0.14840825,17660 -253465,CCCn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.20569365,13613 -253496,CCCSC1=C(C#N)C(c2cc(OC)ccc2OC)CC(=O)N1,0,0.475737,3957 -253499,Cc1ccc2sc(NC(=O)CN3C(=O)CCC3=O)nc2c1C,0,0.31920025,7990 -253556,COc1ccc(Cl)cc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.23882599,11627 -253560,COc1ccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)cc1,0,0.52640104,3120 -253580,Cc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)c(C)c1,0,0.4921472,3675 -253586,CC(C)Nc1ncnc2c1cnn2-c1ccccc1,0,0.39818168,5565 -253590,Cc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C,0,0.16551234,16371 -253592,O=C(O)c1cc2ccccc2oc1=O,0,0.091382265,21741 -253593,Cc1cc(O)c(C=Nc2cccc(Cl)c2)c(=O)o1,0,0.48918962,3728 -253595,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.44077605,4629 -253598,CCn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.4880886,3745 -253608,COc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1,0,0.39216766,5724 -253631,CC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.19165558,14500 -253645,COc1ccccc1-c1nnc(NC(=O)C(C)SC2=NCCS2)s1,0,0.31591302,8097 -253653,Cc1ccc(Nc2ncnc3nc[nH]c23)cc1Cl,0,0.51669115,3285 -253656,CCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.45255443,4382 -253660,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)s1,0,0.66066444,1434 -253673,Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.49749738,3587 -253693,CCOC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.2519866,10870 -253705,Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1,0,0.47455832,3983 -253709,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2F)n(C)c1=O,0,0.14142236,18180 -253711,CCOC(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1,0,0.105040036,20892 -253722,Fc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.39642447,5607 -253733,COCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21385653,13066 -253736,CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.27835056,9633 -253739,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1,0,0.2387079,11633 -253741,CCOc1ccccc1C(=O)Nc1nnc(CC)s1,0,0.20678177,13542 -253745,Cc1csc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)cn12,0,0.24609207,11215 -253747,CCC(CC)C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.106418245,20782 -253752,COc1ccc(-c2cn3c(C)c(C(=O)N4CCCc5ccccc54)sc3n2)cc1,0,0.72858757,875 -253754,NC(=O)c1ccsc1NC(=O)c1ccco1,0,0.19765411,14085 -253758,Cc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1C,0,0.43903086,4658 -253768,CCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.225209,12375 -253769,Cc1nc2ccc(N)cc2s1,0,0.1238513,19460 -253774,COc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1,0,0.25983348,10505 -253806,COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1,0,0.08889247,21896 -253808,CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11568732,20091 -253811,COc1cccc(C(=O)NCCn2ccc3ccccc32)c1,0,0.32894483,7640 -253826,CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1O,0,0.22026414,12672 -253835,C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.50350726,3496 -253845,Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1,0,0.37288508,6272 -253877,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccs1)N(CCCN(C)C)C3=O,0,0.16888273,16122 -253882,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc1,0,0.44880727,4451 -253883,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12,0,0.23191494,12004 -253890,CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.16881956,16132 -253897,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F,0,0.13892609,18343 -253935,COc1ccc(OC)c2[nH]c(=O)c(CCNC(C)=O)cc12,0,0.094435856,21559 -253973,Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCc2ccccc2)n(C)c1=O,0,0.27075228,10015 -254000,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.102565,21049 -254003,COC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,0,0.5740884,2453 -254004,CC(C)c1nnc(NC(=O)c2cccs2)s1,0,0.27973077,9562 -254019,CC(=O)Nc1nc2c(F)cccc2s1,0,0.3361704,7399 -254027,CCSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1,0,0.34186083,7209 -254040,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.19400276,14330 -254041,Nc1ccccc1SCc1cn2cccnc2n1,0,0.1946598,14288 -254053,CCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.48358032,3826 -254057,CCSc1nnc(NC(=O)CC)s1,0,0.13680938,18487 -254072,CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.15733403,16984 -254102,CCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.26012596,10487 -254106,CC(NC(=O)C1CCCCC1)C(c1cccs1)N1CCOCC1,0,0.08532653,22091 -254108,C=CCn1c(SCC(=C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.19773348,14079 -254148,O=S(=O)(NCCc1cn2ccccc2n1)c1cccs1,0,0.16488193,16416 -254161,CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.44437608,4563 -254165,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.07174024,22735 -254168,Cc1ccc(-n2c(=O)cc(N3CCN(C(=O)c4ccco4)CC3)[nH]c2=O)cc1,0,0.16943662,16085 -254171,CN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1,0,0.282348,9426 -254212,Cc1csc2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12,0,0.3398324,7272 -254215,Oc1c(C(c2ccccc2)N2CCc3ccccc3C2)sc2ncnn12,0,0.60348004,2073 -254221,COc1ccc(CNC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.19296211,14407 -254257,Cc1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.4026026,5453 -254287,C=CCSc1nc2ccccc2c(=O)[nH]1,0,0.30003652,8722 -254301,Cc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,0,0.2507824,10942 -254307,COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1,0,0.107936546,20681 -254313,CCCCn1c(CNC(=O)CC)nc2ccccc21,0,0.14933972,17573 -254349,COC(=O)C(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.26876447,10091 -254351,Cc1cccc(-n2ncc3c(NCc4ccccc4)ncnc32)c1,1,0.741361,786 -254352,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1,0,0.19388483,14344 -254356,COc1cccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)c1,0,0.42713854,4894 -254378,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.15711851,16998 -254381,Cc1nc2sc(C(c3ccccc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.38506657,5912 -254387,COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12,0,0.51362693,3331 -254399,COc1ccc(N2CCN(c3cc(=O)n(Cc4ccc(F)cc4)c(=O)[nH]3)CC2)cc1,0,0.45068848,4417 -254403,O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1CN1CCOCC1,0,0.7140951,1000 -254425,NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1,0,0.6846039,1245 -254427,CCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21642391,12892 -254440,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.31511807,8125 -254468,Cc1cccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)c1C,0,0.29112968,9054 -254477,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.21230567,13182 -254482,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1ncccn1,0,0.2692923,10067 -254502,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2,0,0.28600988,9273 -254503,O=C(NCc1cn2ccsc2n1)c1c(F)cccc1Cl,0,0.19745219,14097 -254514,CC(=O)NCCc1nc2ccccc2n1Cc1ccccc1,0,0.299607,8738 -254518,COC(=O)C1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.14397386,17999 -254560,CCOc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.7602694,667 -254587,C=CCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.46923846,4082 -254605,COC(=O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.2355035,11792 -254620,Cc1cc2c(cc1C)NC(CC(=O)NCc1ccccc1)C(=O)N2,1,0.2557925,10684 -254621,COc1cccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC,0,0.37300852,6269 -254628,O=C1CC(c2cccs2)CC(O)=C1C=NCCN1CCNCC1,0,0.32801768,7670 -254646,CN(C)c1ccc(CN2CCCC(O)C2)cc1,0,0.20644052,13565 -254649,Nc1cc(N)nc(SCCOc2ccccc2F)n1,0,0.40743628,5334 -254653,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.06853501,22850 -254654,CC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.29785544,8805 -254656,O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1,0,0.28435925,9337 -254660,O=c1cccc2n1CC1CC2CN(Cc2c(F)cccc2Cl)C1,0,0.33910838,7300 -254662,CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC,0,0.36858544,6399 -254665,O=C(Nc1ccncc1)c1cc2ccccc2o1,0,0.24772516,11116 -254668,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)cc1,0,0.16024837,16772 -254699,Cc1nn(-c2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.6482858,1556 -254710,COC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OC,0,0.38284203,5992 -254735,CCOc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,0,0.4633873,4185 -254745,O=C(Nc1ccc(O)cc1)C1CC=CCC1,0,0.25948808,10517 -254755,Cc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.13653898,18514 -254775,OC(COc1ccccc1Cl)CN1CCN(CC(O)COc2ccccc2Cl)CC1,0,0.42398673,4960 -254797,CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O,0,0.23508,11812 -254805,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1,0,0.27974135,9561 -254809,COC(=O)CSc1nnc(SCc2ccccc2)s1,0,0.16851512,16162 -254827,C=CCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.13085939,18926 -254843,Cn1c(O)c(C=NCc2ccco2)c(=O)n(C)c1=O,0,0.2995446,8742 -254844,C=CCNC(=O)c1c(Cl)cccc1Cl,0,0.17269135,15861 -254848,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.26663238,10179 -254858,CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3,0,0.3163745,8079 -254883,Cc1[nH]c2ccccc2c1CCC(N)=O,0,0.19227332,14448 -254885,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.31488723,8132 -254887,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1,0,0.32947344,7626 -254901,O=C(O)c1cccc(C(=O)Cc2ccccc2)c1,0,0.19594572,14201 -254909,COc1ccccc1C(=O)C(O)c1ccccc1OC,0,0.30408424,8564 -254918,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N(C)C)cc1,0,0.37753603,6141 -254932,COc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.25292304,10815 -254939,CCN(CC)CCNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.109523945,20567 -254947,Cc1cc(O)c(C(=O)c2ccccc2C(=O)O)cc1C,0,0.20618297,13588 -254976,Cc1c(NC(=O)CSc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C,0,0.16553646,16368 -254977,Cc1oc(CC(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.1817975,15221 -255006,CC(=O)NC1CSCC1OC(C)=O,0,0.17033221,16012 -255015,CCCCCCP(=O)(O)c1ccccc1,0,0.45241204,4384 -255036,CC1CN=C(Nc2ccccc2)S1,0,0.16948906,16081 -255050,CCOC(=O)Nc1cc(C)c(Cl)cc1OC,0,0.27721715,9694 -255062,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C,0,0.0657944,22944 -255065,CN1C(=O)C2C=CC1C1C(=O)N(c3ccccc3)C(=O)C21,0,0.27333146,9890 -255070,CCOc1ccc(C(O)c2nccn2Cc2ccccc2)cc1,0,0.49432954,3633 -255078,OC(CNC1CCCCC1)c1ccccc1,0,0.21306369,13128 -255082,Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.30924773,8363 -255084,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCO)cc1,0,0.15746197,16973 -255094,Oc1ccc(Cl)cc1/C=N/c1nccs1,0,0.5752166,2436 -255104,O=C(O)CC(Cc1ccc(Br)cc1)C(=O)O,0,0.16873571,16142 -255123,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.06475245,22973 -255146,O=C(NCCO)C(c1ccccc1)c1ccccc1,0,0.2661552,10203 -255168,O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2)c1,0,0.1511177,17446 -255190,CCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.4034465,5429 -255194,O=c1[nH]cnc2c1C1(CCCC1)Cc1ccccc1-2,0,0.5228719,3178 -255197,Cn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21,0,0.253278,10798 -255202,CC(C)CCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.23421618,11869 -255204,Cc1c(Cl)cccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.29835534,8796 -255237,COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1,0,0.8520238,195 -255240,CC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.3120749,8240 -255242,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.44046146,4636 -255251,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1,0,0.52659297,3113 -255257,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccccn1,0,0.16047369,16760 -255326,Cc1cc(NC(=O)c2ccccc2)sc1C,0,0.3465707,7062 -255390,O=C(c1cc(F)c(F)cc1Cl)N1CCOCC1,0,0.07424714,22626 -255414,Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O,0,0.48542556,3797 -255425,COc1ccc(CSc2nnnn2C)cc1F,0,0.19191487,14482 -255450,CCN(CC)C1=CC(=O)OC12CCCCC2,0,0.16303538,16562 -255477,Cc1cc(OCC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.3888265,5812 -255480,CCOC(=O)CNC(=O)CSc1nnc(SCC(=O)NCC(=O)OCC)s1,0,0.06761971,22885 -255484,CCN(CC)C(=O)COc1ccc(CC(=O)O)cc1OC,0,0.09355885,21612 -255498,CC(=O)c1c(N(C)C)ccnc1C(F)(F)F,0,0.20182288,13834 -255499,CCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1,0,0.05796114,23149 -255525,COc1ccccc1OCC(=O)Sc1ccc(C)cc1,0,0.30151573,8653 -255529,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.44717416,4491 -255532,O=C(Nc1cccc2ccccc12)c1ccc(Br)o1,0,0.41821635,5084 -255533,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(N)=O,0,0.41278368,5213 -255569,CCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1,0,0.64749485,1569 -255586,Cc1cc(=O)oc2cc(OC(C)C)ccc12,0,0.39342996,5688 -255590,C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.2344866,11847 -255591,CC(=O)/C(C(=N)N1CCN(Cc2ccccc2)CC1)=C(\C)O,0,0.13533317,18600 -255597,O=C(O)CNS(=O)(=O)c1ccc(F)cc1,0,0.10294549,21026 -255601,CCc1nc(SCC(=O)c2ccc(C)c(C)c2)n[nH]1,0,0.2732455,9894 -255616,CN(C)S(=O)(=O)N1CCc2ccccc2C1,0,0.1894797,14653 -255642,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.17775579,15488 -255672,Cc1cc(N2C(=O)CC(Cc3ccccc3)C2=O)no1,0,0.19762418,14088 -255696,CCCOCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.30624443,8477 -255704,Cc1nn(Cc2ccccc2)c(N)c1C#N,0,0.31400645,8165 -255714,CCCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1,0,0.11624282,20051 -255750,CCN(CC)CP(=O)(c1ccccc1)c1ccccc1,0,0.34714398,7044 -255788,COc1ccc(C(=S)N2CCCC2)cc1C,0,0.22269735,12519 -255791,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O,1,0.40415287,5412 -255792,COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OC)c1,0,0.51689965,3283 -255821,CSc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1,0,0.22052935,12657 -255823,COc1cccc(OC)c1OCCNCCO,0,0.29744053,8822 -255849,O=C1CC(NCc2ccncc2)C(=O)N1c1ccccc1,0,0.18926261,14667 -255860,O=C(O)C1CC=CCC1C(=O)NCCc1ccccc1,0,0.15165399,17397 -255865,COc1cccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1,0,0.1293034,19037 -255880,CCOc1cc(-c2nc(-c3ccncc3)no2)cc(OCC)c1OCC,0,0.4409612,4628 -255932,Cc1ccc(NC(=O)c2ccco2)cc1C,0,0.26804423,10123 -255934,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1,1,0.22197337,12560 -255942,CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1,0,0.07690951,22491 -255944,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cccc(OC)c2OC)c(OC)c1,0,0.42780986,4877 -255975,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1,0,0.13289373,18772 -256006,COCCCn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.36996642,6355 -256007,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=O,0,0.22778507,12223 -256021,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,0,0.39437127,5661 -256039,CN(C)c1ccc(N=Cc2ccco2)cc1,0,0.19641753,14172 -256047,CCCOc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1,0,0.17803057,15476 -256096,CCN(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.5126232,3340 -256101,CCc1ccccc1OCCCCCNCCO,0,0.33651164,7385 -256115,Cc1ccc(S(=O)c2ccc(C)cc2)cc1,0,0.44733983,4486 -256121,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1,0,0.30658486,8462 -256122,Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.34255362,7186 -256124,CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O,0,0.22329547,12490 -256139,Cc1nc(/N=C\N(C)C)sc1C(=O)Nc1ccccc1,0,0.517869,3267 -256141,Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1,0,0.44678822,4501 -256145,CC(CNC(=O)c1ccc(Br)o1)NC(=O)c1ccc(Br)o1,0,0.10761186,20701 -256171,Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12,0,0.3674904,6428 -256188,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)C1c1cccnc1,0,0.10410118,20957 -256190,CCOC(=O)c1cccc(NC(=O)c2cccnc2)c1,0,0.2224638,12532 -256197,CC(=O)OC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)c1ccccc1,0,0.62351274,1838 -256233,CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1,0,0.61109793,1963 -256242,CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1,0,0.8044552,409 -256266,C=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C,0,0.56667805,2542 -256272,CCO/C(C)=C1\C(=O)N(CC)c2ccccc21,0,0.24545416,11243 -256285,CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1,0,0.048794962,23312 -256297,COC(=O)c1cn(C(=O)c2ccc(Br)o2)c2ccccc12,0,0.2737316,9870 -256310,Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.2830065,9404 -256331,CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O,0,0.19754751,14092 -256337,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1,0,0.17940585,15392 -256366,Cc1ccc(OCC(=O)NCCO)cc1C,0,0.1316313,18861 -256381,CNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)NC)cccc2c1,0,0.29267535,8997 -256421,Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1,0,0.419741,5056 -256423,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1Cl,0,0.25178248,10884 -256443,CCc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.3485268,6998 -256444,Cc1cc(OCC(=O)N2CCCC2)ccc1Cl,0,0.14248471,18103 -256446,CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1,0,0.42423588,4951 -256482,C(=N/n1cnnc1)\c1ccccc1OCCOc1ccccc1,0,0.14412628,17988 -256483,O=C(Nc1cccnc1)Nc1ccccn1,0,0.2067557,13545 -256499,CCC(Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)Nc1cc(C)on1,0,0.16991737,16048 -256505,CCCCCP(=O)(O)c1ccccc1,0,0.27501765,9798 -256506,CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.23024014,12090 -256511,Cc1cc(N=CC2=C(O)CC(C)(C)CC2=O)no1,0,0.3123119,8231 -256513,C=C(Cl)COc1ccc2c(C)cc(=O)oc2c1,0,0.31218356,8235 -256527,COC(=O)Cn1cnc(=O)c(C#N)c1/C=C/N(C)C,0,0.4149317,5163 -256529,CCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,0,0.25724477,10615 -256552,CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1,0,0.638158,1668 -256570,CCOc1ccc2[nH]c(C)c(CN3CCOCC3)c(=O)c2c1,0,0.41242605,5222 -256571,COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1,0,0.4051805,5386 -256599,O=C(Oc1cccnc1)c1cccc(Cl)c1,0,0.27606362,9752 -256616,CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O,0,0.6149989,1919 -256645,CC(=O)Nn1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C,0,0.24069293,11521 -256693,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1,0,0.16477932,16430 -256726,O=C1Cc2ccccc2C(c2ccccc2)N1,0,0.36313936,6571 -256747,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)cc1OC,0,0.0761667,22521 -256753,c1ccc(CSc2cn3c(n2)CCC3)cc1,0,0.24754348,11128 -256757,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(F)c(Br)c1,0,0.5019118,3520 -256762,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.19019367,14613 -256783,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.1633962,16538 -256784,c1ccc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1,1,0.62294745,1844 -256795,O=C(CSc1ncccn1)Nc1ccccc1,0,0.13946234,18309 -256801,CCCCSC(=O)Nc1ccccc1,0,0.24311294,11374 -256821,CCCCOC(=O)Nc1nc2ccc(OC)cc2s1,0,0.37690204,6160 -256835,Cc1ccccc1-n1nnnc1-c1ccccc1,0,0.3647372,6510 -256845,Cc1ccccc1OCCCCCNCCO,0,0.29516786,8903 -256860,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(OC)ccc2OC)c1,0,0.39655107,5600 -256881,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCCCO,0,0.07529189,22575 -256883,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.20033292,13912 -256891,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/N)C1=O,0,0.68198633,1264 -256895,Cc1cc(C)c(C)c(OCCOCCN2CCOCC2)c1,0,0.26087868,10455 -256898,COc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1,0,0.80490273,405 -256900,OCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1,0,0.37120947,6316 -256914,CCCc1nnc(NC(=O)CC(=O)OCC)s1,0,0.13130328,18889 -256939,CC1(C)C(c2ccccc2)=[N+]([O-])CN1O,0,0.20112474,13868 -256961,Cc1sc2nc(SCC(=O)NCc3ccco3)n(C)c(=O)c2c1C,0,0.33796427,7337 -256969,COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.169062,16107 -256976,COc1ccc(Cl)cc1NC(=O)C1CCCO1,0,0.23457143,11841 -256996,CC(=O)Nc1ccc(CN2CCCCCCC2)cc1,0,0.20747705,13496 -257001,COc1cc(NC(=O)CCc2ccccc2)c(C(=O)O)cc1OC,0,0.07817151,22435 -257004,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O,0,0.28327096,9394 -257044,COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.30270597,8605 -257080,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.3766594,6166 -257088,CS(=O)(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.22527997,12370 -257113,CCOc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.21111621,13255 -257138,COc1ccc(NC(C)=O)c2nc(C)c(C)nc12,0,0.4242093,4953 -257151,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1,0,0.22457246,12410 -257154,Cc1ccc(CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.11757498,19952 -257170,COc1cccc(CN2CCCCC2c2cccnc2)c1,0,0.25951508,10516 -257172,CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.24334465,11360 -257216,Cc1cn(C(=O)c2cccc(Br)c2)c(C)n1,0,0.35472202,6816 -257226,O=C(c1cc(F)c(F)cc1Cl)N1CCCCC1,0,0.13115658,18901 -257233,Cc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1,0,0.15112276,17443 -257237,O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Br)cc1,0,0.3750201,6209 -257243,O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.5109985,3367 -257244,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccccc1,0,0.22330739,12489 -257250,CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1,0,0.32662705,7724 -257252,CC(=O)Oc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.15504377,17145 -257255,Cc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O,0,0.68710196,1223 -257259,COC(=O)COC(=O)c1ccc(O)cc1,0,0.13947378,18308 -257274,CCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1,0,0.18280402,15131 -257324,COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)cc1OC,0,0.122846246,19539 -257356,CCC(C)Sc1nc(O)cc(=O)[nH]1,0,0.15658665,17029 -257368,CC1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.04239771,23374 -257376,CC1(C)SCC(C(=O)O)N1C=O,0,0.41773233,5100 -257396,CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O,0,0.32634792,7732 -257398,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1,0,0.107578784,20703 -257403,O=C(c1ccccc1)c1ccc(N2CCOCC2)c(F)c1,0,0.29883194,8776 -257405,COc1cccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)c1,0,0.11059304,20495 -257426,CC1CCCC(NC2CCCCNC2=O)C1,0,0.24085915,11510 -257427,CCCc1nc(C)c(-c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.4462846,4521 -257431,CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)CC1,0,0.5887028,2254 -257432,COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1,0,0.2509516,10935 -257442,CCCC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.5883739,2262 -257453,COc1ccc(Nc2nc3ccccc3nc2C)cc1,0,0.62320036,1841 -257470,CN1C(=O)/C(=C2/C=CC=CN2C)OC1=S,0,0.31575757,8102 -257486,CC(C)OC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.22981063,12118 -257508,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1OC,0,0.3109993,8286 -257542,Cc1cccc(N2CCN(C(=O)C3CCCCC3)CC2)c1C,0,0.20232265,13800 -257544,CC(C)(C)NC(=O)Nc1ccc2nccnc2c1,0,0.20468897,13662 -257585,Nc1nc(CSc2nc3ccccc3[nH]2)cs1,0,0.27802122,9647 -257597,COc1cc2c(cc1OC)CN(Cc1ccc(OC)c(C)c1OC)CC2,0,0.61742723,1895 -257605,CC(=O)Oc1ccccc1C(=O)Oc1ccc(/C=N/n2cnnc2)cc1,0,0.27533647,9786 -257612,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.116978176,20001 -257617,C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C,0,0.37631464,6179 -257620,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccco1,0,0.28376514,9373 -257631,COCN(C#N)c1nc(OC)nc(OC)n1,0,0.4159495,5137 -257632,COc1ccc(Cl)cc1C(=O)n1nc(C)cc1C,0,0.2739022,9858 -257638,CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.20816737,13444 -257641,Cc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.18791258,14775 -257663,CSc1ccccc1N=Cc1nc(-c2ccccc2)oc1O,0,0.6018982,2088 -257697,COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12,0,0.26947913,10062 -257714,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1,0,0.10300559,21019 -257724,COc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1,0,0.26590127,10213 -257729,O=C(CSC1=NCCS1)Nc1nc(-c2ccccc2)cs1,0,0.41953745,5058 -257741,CCOC(=O)C1=C(O)CSC1=Nc1cccc(Cl)c1,0,0.562721,2586 -257751,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N(CC)CC,0,0.12730466,19193 -257790,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21,0,0.20816487,13445 -257791,CCOc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.17667304,15565 -257803,O=S(=O)(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.40947077,5281 -257812,COc1cc(CNC2CCCCCC2)cc(OC)c1O,0,0.28954428,9119 -257828,CCCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1,0,0.38044307,6061 -257832,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC,0,0.28260413,9415 -257838,Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1,0,0.37088314,6324 -257841,CCCNC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC,0,0.18199542,15198 -257879,O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.6585521,1457 -257896,COC(=O)CCC(=O)Nc1ccc(C)cc1OC(=O)CCC(=O)OC,0,0.12138821,19653 -257915,CCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1,0,0.16669025,16282 -257925,O=C(NCCCc1ccccc1)c1ccncc1,0,0.15694891,17005 -257928,CC1C2CC(C(CN(C)C)/C2=N/O)C1(C)C,0,0.43683153,4710 -257947,C=CCN(CC=C)S(=O)(=O)c1ccc2nsnc2c1,0,0.49313205,3657 -257978,COc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC,0,0.60098755,2099 -258006,CCOc1cc(C(=O)NCCN2CCOCC2)cc(OCC)c1OCC,0,0.22451775,12412 -258008,CCc1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O,0,0.22649142,12300 -258058,Brc1ccc(CSc2ncn[nH]2)cc1,0,0.26149648,10422 -258085,CCc1cc2c(=O)n(N)c(CCC(=O)O)nc2s1,0,0.17495447,15688 -258088,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.15809394,16919 -258095,CCOc1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc(OCC)c1OCC,0,0.3583175,6721 -258105,O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,0,0.08491907,22115 -258107,CCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10893146,20606 -258138,CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1,0,0.26144496,10430 -258146,COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC,0,0.4227357,4994 -258150,CC(C)CNc1cc(Cl)c(S(=O)(=O)NCC(C)C)cc1C(=O)O,0,0.14898014,17608 -258161,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCOCC1,0,0.1134765,20272 -258164,O=C(COc1ccc(Cl)cc1Cl)NCCCN1CCOCC1,0,0.16539748,16380 -258179,O=C(/C=C\Nc1ccccn1)c1ccccc1,0,0.42839867,4863 -258193,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C,0,0.19118348,14543 -258200,CNCCOCC(O)CSc1ccccc1,0,0.23487212,11827 -258219,COc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,0,0.43411657,4757 -258290,COc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,0,0.10300858,21017 -258319,CN(C)S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.36626863,6462 -258321,COc1cc(C(=O)Nc2nncs2)cc(OC)c1OC,0,0.26146528,10427 -258356,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccco1,0,0.1487646,17632 -258357,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC,0,0.11161675,20409 -258382,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCC(=O)O,0,0.09856243,21293 -258392,O=C(Nc1cccc2c1CCCC2)c1ccco1,0,0.28666773,9243 -258399,COc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O,0,0.101162456,21147 -258400,CC1(C)CC(=O)C=C(NCCc2ccc(S(N)(=O)=O)cc2)C1,0,0.16447411,16455 -258438,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.18265444,15147 -258454,CCNc1nc(NCC)nc(-n2nc(C)cc2C)n1,0,0.29165852,9043 -258457,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1,0,0.25421128,10753 -258463,CCCCCOC(=O)Nc1nnc(CCC)s1,0,0.20010273,13926 -258486,CC(C)(C)NCCCCOc1ccccc1F,0,0.31378797,8175 -258487,CC(=O)c1cc(F)c(N2CCN(CCC#N)CC2)cc1C,0,0.15296993,17294 -258498,CS(=O)(=O)Nc1ccccc1C(=O)O,0,0.069425404,22819 -258500,COc1cc(OC)cc(-c2nc(-c3ccc(Br)cc3)no2)c1,0,0.54964715,2776 -258511,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.22362155,12467 -258559,CCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.39141935,5744 -258567,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1,0,0.21170491,13216 -258568,Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1,0,0.3499983,6955 -258570,Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.25026742,10967 -258574,O=C(CCN1CCCCCC1)Nc1ccc(F)c(F)c1,0,0.10336155,21002 -258581,c1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.52073514,3214 -258588,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.17317253,15825 -258595,CCCC1=C(C(=O)OCC)C(c2ccccc2OC)NC(=O)N1,0,0.19645824,14171 -258620,COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1,0,0.7785231,541 -258621,COC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.23180127,12009 -258623,Cc1cccc(OC(=O)N2CCOCC2)c1,0,0.087044746,22002 -258624,CCCCP(=O)(CCCC)c1ccccc1C(=O)O,0,0.12763372,19168 -258630,NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.1306474,18937 -258631,CC1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.2887335,9165 -258648,FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,0,0.2841794,9350 -258649,CC1=C(C(=O)Nc2ccccc2Cl)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.4339392,4761 -258676,C=CCSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.39168832,5738 -258699,Cn1nnnc1SCc1ccc(F)cc1,0,0.1700267,16040 -258719,CC1CN(C(=O)c2cc3ccccc3oc2=O)CC(C)O1,0,0.14273715,18081 -258724,COCCCNC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.14858128,17649 -258763,CCCOC(=O)c1c(N)sc2c1CCC2,0,0.27278146,9916 -258764,CCN(CC)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.18001045,15346 -258784,CCCCCCc1ccc(-c2ncc(N)cn2)cc1,1,0.6055329,2036 -258789,CC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.25250834,10845 -258799,Cc1cccc(OCCOCCSc2ncccn2)c1,0,0.24481039,11280 -258813,CNc1nc(C)c(C(=O)OCC(=O)OC)s1,0,0.14882223,17624 -258814,CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.12950164,19019 -258819,O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1Cl,0,0.49272954,3662 -258823,Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl,0,0.505466,3465 -258829,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O,0,0.3597399,6670 -258835,COCC(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.15873307,16872 -258838,CCOC(=O)Cn1c(C)nc2ccccc21,0,0.18315315,15108 -258848,c1cncc(-c2noc(-c3ccco3)n2)c1,0,0.20407315,13703 -258857,CCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,1,0.11193661,20386 -258880,OC1CCCN(Cc2cccc3ccccc23)C1,0,0.25274354,10825 -258895,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nccs1,0,0.20802884,13460 -258897,CC(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1,0,0.18523243,14979 -258910,COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1,0,0.31747624,8041 -258933,COc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1,0,0.21484977,12986 -258937,Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)ccc2F)cc1,0,0.2652594,10238 -258952,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1ccccc1,0,0.3681419,6414 -259016,CCSc1nnc(NC(=O)c2cnccn2)s1,0,0.31537732,8115 -259024,COCc1cc(C)[nH]c(=O)c1C#N,0,0.21641158,12895 -259050,CCCCOCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.16502509,16406 -259079,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1C,0,0.3631866,6568 -259082,CCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1,0,0.18813974,14760 -259086,Cc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.49710965,3592 -259091,NC(=O)CN1CC(c2ccccc2)CC1=O,0,0.09648457,21419 -259098,O=C(Cn1c(NCCO)nc2ccccc21)c1ccccc1,0,0.3702212,6346 -259105,CN(C)c1ccc(/C(=N\O)c2ccccc2)cc1,0,0.39729658,5584 -259108,CC1(C)CC(=O)C(C=NC2CC(C)(C)NC(C)(C)C2)=C(O)C1,0,0.18647766,14888 -259113,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1,0,0.378245,6121 -259124,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,0,0.29174182,9039 -259129,COc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC,0,0.22175138,12571 -259131,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NCCN)n2)cc1,0,0.25384218,10774 -259158,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccc1,0,0.18942343,14655 -259173,Cn1c(-c2ccccc2)cc(=O)c2ccccc21,0,0.46056554,4231 -259181,CCOC(=O)c1c(N)sc(C(N)=O)c1C,0,0.21768495,12824 -259197,Cc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1NC(=O)OCC(F)(F)C(F)F,0,0.18892352,14692 -259200,O=C(O)c1ccc(N2CCCCC2)cc1,0,0.10212902,21081 -259206,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.14157201,18168 -259223,O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1,0,0.4922366,3671 -259251,CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccccc1,0,0.26881397,10089 -259254,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCC)cc1,0,0.080328844,22329 -259259,C=CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1,0,0.14337908,18039 -259271,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC,0,0.26718932,10155 -259272,OCc1cn(-c2ccccc2)nc1-c1cccnc1,0,0.21261352,13154 -259273,Cc1ccc(N(CC(=O)NC2CC3CCC2C3)S(C)(=O)=O)cc1C,0,0.12101312,19682 -259290,O=C1CSC(=Nc2ccccc2Cl)N1,0,0.31394964,8170 -259311,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.47172403,4028 -259322,COc1ccc(Nc2cccccc2=O)cc1,0,0.4225896,4997 -259325,CCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C,0,0.24945076,11008 -259327,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.122035384,19610 -259331,CCC(=O)Nc1ccc(F)c(Cl)c1,0,0.21165405,13221 -259333,Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCOCC1,0,0.16396582,16489 -259341,COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1,0,0.1353182,18602 -259366,NC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1,0,0.26873523,10093 -259377,Cc1c(N=Cc2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.31262374,8219 -259388,CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl,0,0.46945506,4074 -259391,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2c2ccccc2)cc1,0,0.24647653,11190 -259393,COc1cc(C2NC(=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.34845668,7001 -259411,Cn1c(CNc2nc3ccccc3n2C)nc2ccccc21,0,0.60342675,2075 -259427,C=C(C)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.351692,6907 -259434,COCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.43776396,4689 -259438,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC,0,0.2259437,12336 -259442,CCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.10361768,20983 -259460,CCN1C(=O)CS/C1=N\c1nccs1,0,0.28659752,9248 -259531,CN(C)S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.15695456,17004 -259533,CCOC(=O)N1CCN(C(=O)Cc2cccs2)CC1,0,0.13054702,18939 -259554,CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2,0,0.2315502,12029 -259565,CCOc1cc(C(=O)NC(C)COC)cc(OCC)c1OCC,0,0.24216752,11435 -259598,COc1ccc(/C=N/O)cc1COc1ccc(NC(C)=O)cc1,0,0.49192002,3681 -259604,Clc1ccc(-c2nnc(-c3ccc(Br)o3)o2)c(Cl)c1,0,0.62617886,1804 -259608,CCCCOC(=O)CSc1nnc(N)s1,0,0.11458204,20186 -259615,Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1,0,0.46352747,4183 -259627,CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2,0,0.25556862,10697 -259637,COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O,0,0.24729761,11145 -259648,O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1,0,0.2432453,11365 -259652,CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1,0,0.64527637,1594 -259674,COc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c1,0,0.13975577,18279 -259702,CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2,0,0.5608972,2608 -259712,CC(=O)N(C(C)=O)c1cccc2c(N(C(C)=O)C(C)=O)cccc12,0,0.2416967,11458 -259731,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.0624907,23038 -259794,COc1ccccc1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.13483144,18633 -259795,CCN(CC)C(=O)c1sc(NC(=O)c2ccoc2C)c(C(=O)OC)c1C,0,0.3835891,5967 -259796,O=C(Nc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.15499954,17148 -259803,CCCCOC(=O)Nc1nnc(COc2ccccc2)s1,0,0.23531324,11801 -259849,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccco1,0,0.24086593,11509 -259882,CCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.18542671,14959 -259888,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1,0,0.2780055,9648 -259894,CCCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.34046042,7256 -259906,COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.24460876,11296 -259911,CC(=O)Nc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.051865608,23271 -259918,COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c(OC)c1,0,0.1443721,17961 -259948,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(CCO)CC1,0,0.21227889,13184 -259951,COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C,0,0.18145193,15252 -259959,CCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.15640014,17043 -259961,Cc1ccccc1-n1c(C)nc2ccccc21,0,0.33909416,7301 -259976,N#Cc1ccc(Oc2cccnc2)cc1C#N,0,0.34988537,6958 -259991,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br,0,0.22608522,12325 -260009,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)nc3)C2)cc1,0,0.6219631,1853 -260011,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.7680393,600 -260017,O=C1C=C(c2ccc(OC(F)(F)F)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.6952346,1156 -260019,N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(Cl)c(C(F)(F)F)c4)cc2S3(=O)=O)CC1,0,0.56084573,2610 -260027,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.41854468,5079 -260040,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.1756328,15630 -260057,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1,0,0.12734304,19189 -260066,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.3462024,7078 -260068,O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2CCCC2)C1,0,0.17688768,15554 -260069,CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.072061874,22716 -260087,CCc1nc(C)cn1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.378739,6104 -260091,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.3147132,8138 -260107,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.2707771,10009 -260108,COc1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1OC,0,0.68037444,1277 -260119,Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.1406329,18221 -260129,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccc(F)cc3)nc2s1,0,0.40788782,5323 -260166,Cc1ccc(OCC(=O)Nc2ccc3c(c2)ncn3C)cc1,0,0.31009382,8327 -260168,COC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.2145019,13011 -260183,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3cccc(OC)c3)CC2)cc1,0,0.12812504,19133 -260194,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3o2)c1,0,0.4892099,3727 -260240,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.24137823,11479 -260251,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.24938817,11013 -260268,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.43436483,4754 -260269,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.1260478,19283 -260270,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.175598,15632 -260280,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1F,0,0.4572492,4293 -260302,Cc1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1,0,0.1548478,17154 -260309,CC(C)(C)OC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.23332807,11921 -260343,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@H]1N2C,0,0.38918713,5805 -260359,C#CCCc1ccccc1/C=[N+](/C)[O-],0,0.3372477,7367 -260364,Cc1cc(C)cc(N2C(=O)CC(c3ccccc3)CC2=O)c1,0,0.34911147,6977 -260384,O=C1C2CCc3ccccc3C2N1c1ccccc1,0,0.5201601,3222 -260391,Cc1cc(C(C)(C)C)c(OC(=O)[C@@H]2OC(c3ccccc3)=C[C@H]2c2ccccc2)c(C(C)(C)C)c1,0,0.8619325,161 -260392,CC(C)c1cccc(C(C)C)c1OC(=O)[C@H]1OC(c2ccc(Br)cc2)=C[C@@H]1c1ccc(Br)cc1,0,0.93069965,33 -260401,COc1ccc([C@]2(C(C)C)ON(c3ccccc3C(F)(F)F)C2=O)cc1,0,0.60605323,2029 -260403,CCC(ONc1ccccc1C(F)(F)F)(C(=O)NN(C)C)c1ccccc1,0,0.28896508,9155 -260407,CCOC(=O)/C=C/[C@H]1Cc2ccccc2CO1,0,0.5885981,2257 -260413,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.59835166,2138 -260459,CCOC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1,0,0.22701861,12269 -260464,C[C@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.15629965,17050 -260465,CC(C)(C)OC(=O)NCCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.15271924,17316 -260469,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.4112698,5243 -260486,CN(C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)C1CC1,0,0.2107865,13276 -260496,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.14208224,18137 -260497,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CCCC1,0,0.18888414,14697 -260498,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CCCC1,0,0.18880038,14700 -260505,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.22038987,12665 -260507,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1,0,0.15544687,17120 -260517,COc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.31206146,8242 -260528,C=CCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC,0,0.36411315,6534 -260556,COc1cc(CNS(=O)(=O)CCl)cc(OC)c1OC,0,0.67729986,1305 -260557,COc1cccc(CN(CC(=O)NCc2ccccc2)S(=O)(=O)CCl)c1,0,0.5938399,2186 -260570,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1Br,0,0.3039579,8570 -260579,COc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1,0,0.31892276,7999 -260585,COc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1,0,0.2624758,10372 -260586,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1,0,0.2848285,9320 -260631,CC(=O)Nc1ccc(SCCN2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.19735122,14100 -260635,CC(=O)Nc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1,0,0.08866117,21914 -260658,O=C(O)c1cnccn1,0,0.06585331,22943 -260661,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0,0.17502406,15683 -260665,O=C(O)c1ccccc1O,0,0.099859595,21217 -260684,Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O,0,0.2921299,9016 -260699,CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1,0,0.14977847,17550 -260741,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccco1,0,0.31851727,8013 -260754,CCOC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.35622796,6774 -260780,CCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,0,0.1736914,15788 -260785,COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.12431776,19419 -260807,COCCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.12685898,19219 -260818,CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.13954246,18301 -260820,CCc1ccc2oc(-c3cc(N)ccc3Cl)nc2c1,0,0.7451182,765 -260828,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1OC,0,0.14493516,17928 -260841,CCCC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1,0,0.1966997,14143 -260843,CCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21,0,0.10933676,20581 -260868,OC(COc1ccccc1)CN1C2=NCCCN2c2ccccc21,0,0.29952323,8743 -260869,COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1,0,0.28361475,9379 -260893,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2CC)cc1C,0,0.1000867,21208 -260901,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1,0,0.17751992,15505 -260940,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NC1CCCc2ccccc21,0,0.15008603,17523 -260955,Clc1cccc(OCCN2CCOCC2)c1,0,0.23469827,11835 -260988,CC(c1ccccc1)n1cc(C(=O)NCC2COc3ccccc3O2)nn1,0,0.22042115,12662 -260990,CC1(C)CC(=O)C=C(Nc2ccccn2)C1,0,0.14523105,17907 -261006,CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O,0,0.42116234,5028 -261009,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,0,0.22777052,12224 -261023,Cc1onc(-c2ccccc2)c1C(N)=O,0,0.18568005,14943 -261041,O=C1CSC(c2ccccc2F)N1CCN1CCCCC1,0,0.19147852,14515 -261042,O=C(c1ccccc1)N1CCN(C2CC3CCC2C3)CC1,0,0.21105248,13260 -261060,COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1,0,0.46226937,4200 -261064,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC,0,0.123165496,19513 -261084,CCc1ccc(NC(=O)Cn2c(SC)nc3ccccc32)cc1,0,0.42309585,4986 -261091,CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O,0,0.15376534,17229 -261114,CCOc1cc(C)nc(N2CCC(C(=O)Nc3ccccc3OCC)CC2)n1,0,0.38793352,5836 -261118,COc1ccc(CCn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1OC,0,0.113013834,20299 -261167,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C,0,0.33290464,7499 -261189,O=C(Nc1nc2c(s1)CCCC2)c1cccs1,0,0.44786134,4473 -261190,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.13831975,18382 -261192,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2,0,0.1936924,14354 -261193,CCOC(=O)C1C2C=CC3(CN(c4ccccc4CC)C(=O)C13)O2,0,0.15634464,17044 -261212,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.19109361,14549 -261230,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1Cl,0,0.2690694,10079 -261235,CC(=O)N1CSCC1C(=O)O,0,0.13620387,18533 -261237,CCN1C(=O)C(O)(CC(=O)c2cc(C)ccc2C)c2ccccc21,0,0.18557638,14950 -261242,Cc1cc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2cc1C,0,0.31948355,7981 -261266,CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1,0,0.6704474,1361 -261282,COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.32409483,7822 -261284,Cc1cc(=O)n(CC=C(Cl)Cl)c2ccccc12,0,0.4200236,5051 -261293,Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1,0,0.3260364,7750 -261328,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.18859765,14719 -261345,CCOC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,0,0.72537285,903 -261354,CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3,1,0.7569517,687 -261358,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.12013863,19731 -261363,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.1488597,17622 -261372,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(O)(c2cccnc2)CC1,0,0.27381942,9864 -261378,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(F)cc1,0,0.45264074,4380 -261396,CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.35605222,6778 -261405,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.318034,8025 -261409,Cc1oc(C(C)(C)C)cc1C(=O)NCC(=O)NCC(=O)O,0,0.08092738,22306 -261411,CCS(=O)(=O)CCSc1nc2ccccc2s1,0,0.28840533,9181 -261443,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)CC1,0,0.2723554,9935 -261470,Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,0,0.41258284,5217 -261488,CCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.108856,20610 -261492,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCOCC1,0,0.06727601,22899 -261509,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.08540092,22089 -261539,CCOC(=O)CCNC(C)C1COc2ccccc2O1,0,0.16676821,16279 -261554,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1C,0,0.43711105,4701 -261579,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.15118593,17438 -261605,CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.37750006,6143 -261623,NC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2CC2CCCO2)CC1,0,0.10849124,20638 -261638,CC1CCCCN1C(=O)CSc1ccc(-c2ccc(F)cc2)nn1,0,0.15826926,16905 -261639,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1,0,0.12149323,19646 -261645,CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N,0,0.26896453,10086 -261663,COC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1,0,0.169307,16092 -261688,O=S(=O)(c1ccccc1)c1ccccc1/C=N\O,0,0.3486129,6995 -261696,O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCCCC1,0,0.16498302,16409 -261699,O=C(CN1C(=O)CSC1=O)Nc1ccccc1F,0,0.115200154,20127 -261720,CCc1ccccc1NC1=NCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.2639204,10299 -261737,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.5942368,2181 -261742,CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1,0,0.50240207,3512 -261752,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccco1,0,0.20964791,13349 -261756,O=c1cccc(-c2ccccc2)[nH]1,0,0.30301055,8597 -261758,COCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2ccccc2c1=O,0,0.21059817,13283 -261767,CC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.306045,8484 -261768,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)nc3n2)cc1,0,0.3279471,7674 -261776,COc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc(OC)c1OC,0,0.25938228,10522 -261782,CCOc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1,0,0.18191354,15212 -261787,Cc1nc(SCC(=O)N2CCC(C(N)=O)CC2)n[nH]1,0,0.053094048,23252 -261792,CCCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1,0,0.100615576,21182 -261814,CC1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.06747093,22888 -261838,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)c1,0,0.12932116,19036 -261861,O=C(Nc1nncs1)C1c2ccccc2Oc2ccccc21,0,0.34605545,7083 -261867,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C12C(=O)Nc1ccccc12,0,0.20023488,13919 -261906,CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1,0,0.122617625,19561 -261910,COc1ccc(C(=O)NCC(C)CN(C)C)cc1,0,0.15327978,17262 -261922,COc1ccc(CCN2C(=O)CC(C(N)=O)SC2=Nc2ccccc2)cc1OC,0,0.2536638,10782 -261953,CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1,0,0.4692454,4081 -261973,COc1ccc(CSc2nnc(C)n2N)cc1,0,0.13798258,18404 -261975,CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCCC1,0,0.32784393,7678 -261977,CCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1C,0,0.689428,1201 -261978,CCC(O)(CCN1CCCCC1)c1ccccc1,0,0.21960323,12716 -261987,CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1,0,0.716677,979 -261989,Cc1cccc(C)c1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.099336736,21255 -261996,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1,0,0.46217084,4203 -262014,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.066397645,22927 -262015,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1cccc(C)c1,0,0.14609338,17845 -262016,CCC(=NCCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.09549271,21485 -262029,CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CC)s1,0,0.705955,1068 -262065,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1,0,0.18223882,15178 -262069,COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1,0,0.30353248,8580 -262070,CCN(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.19555181,14234 -262073,COC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3,0,0.43045205,4820 -262086,CCOC(=O)C(CC)n1cnc2sc3c(c2c1=O)CCC3,0,0.13183342,18850 -262088,CCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,0,0.14546928,17887 -262098,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4cccs4)n3)CC2)cc1,0,0.1760847,15599 -262164,O=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1,0,0.10275577,21036 -262173,O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.38870174,5816 -262177,Cc1ccccc1-c1n[nH]c(=S)o1,0,0.21383594,13069 -262180,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3cc(C)on3)n12,0,0.58415854,2323 -262220,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.22956035,12134 -262225,C=CCN1CCN(C(CC(C)C)c2nnnn2CCOC)CC1,0,0.1209281,19690 -262254,CCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCC(C(N)=O)CC1,0,0.108573504,20631 -262276,O=C(O)c1cccn2c(=O)c3ccccc3nc12,0,0.21336697,13109 -262280,Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.083548725,22181 -262295,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.14082229,18208 -262346,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12,0,0.38951546,5794 -262354,CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1,0,0.23033813,12088 -262369,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(F)cc3)CC2)n1,0,0.2450313,11267 -262379,Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1,0,0.34564957,7100 -262383,COc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.14068823,18218 -262388,COCCn1nnnc1C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.15609774,17068 -262394,c1ccc(CNc2ncnc3ccccc23)cc1,0,0.44625664,4523 -262423,CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)CCC3)CCCCC1,0,0.18136963,15260 -262447,Cc1cc(N)n(C2CCN(C)CC2)n1,0,0.16493498,16412 -262455,COCCNC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl,0,0.13155903,18866 -262467,O=C(NCc1cccs1)C1CCCN(c2ncccn2)C1,0,0.21400209,13049 -262474,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.274508,9825 -262482,Cc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)nc1,0,0.16340847,16536 -262517,CCOC(=O)c1cc2sccc2n1Cc1ccc(C#N)cc1,0,0.4389059,4662 -262542,CCCN1C2CCCC1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2,0,0.16964844,16070 -262548,Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n2ncnc2n1,0,0.11619997,20056 -262575,CN(C)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.2607205,10462 -262583,CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1CCCC1,0,0.106114164,20804 -262589,CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.24019776,11551 -262610,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.105354,20870 -262618,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC,0,0.7597867,672 -262621,CCCC(=O)c1cc(F)c(N2CCOCC2)cc1C,0,0.30887023,8377 -262625,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3c(C)c(C)cc1c32,0,0.27323863,9895 -262644,Cn1c(=O)c2c(nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)n(C)c1=O,0,0.34771052,7023 -262652,O=C(NCCN1CCOCC1)c1cc2ccccc2o1,0,0.16185619,16656 -262655,CC(C)c1ccccc1N1CC(C(=O)O)CC1=O,0,0.1374273,18441 -262659,O=C(Nc1ccccc1-c1ccccc1)c1cnccn1,0,0.31853318,8011 -262717,CCOc1ccc(-c2nn[nH]n2)cc1,0,0.11960633,19775 -262733,COc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1OC,0,0.37346095,6257 -262734,Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCC3)CC2)cc1,0,0.28166547,9458 -262739,CCCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1,0,0.18834317,14740 -262741,Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1,1,0.4466045,4508 -262759,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCc2ccccc21,0,0.15397242,17214 -262760,Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccc(F)cc3)c2n1,0,0.576659,2415 -262763,COc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,0,0.41174728,5234 -262769,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21421535,13037 -262772,COc1ccccc1C(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1,0,0.11390716,20239 -262819,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.12595853,19289 -262842,Cn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1,0,0.33262098,7510 -262864,COc1ccc2c(c1)cc(C(=O)O)n2C,0,0.11752364,19958 -262872,CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.28235614,9425 -262874,COc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C)c1,0,0.15340842,17248 -262885,CCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.12990351,18986 -262891,Cc1nc(N)nc(C)c1Cc1ccccc1,0,0.33267534,7506 -262904,N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,0,0.401886,5475 -262909,COc1ccc(CN2C(=O)CN=C2Nc2cccc(C)c2C)cc1,0,0.428812,4857 -262921,CC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1,0,0.10001319,21210 -262939,Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2)n1,0,0.3254661,7781 -262943,CCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.10024416,21197 -262945,Cc1oc2ncnc(N)c2c1C,0,0.38225552,6006 -262949,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCC#N)c(OC)c1,0,0.43778077,4688 -262951,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1,0,0.2913555,9048 -262961,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.22532548,12365 -262973,CCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O,0,0.26313645,10336 -262975,CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.22792727,12215 -262998,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1,0,0.28520423,9304 -263030,CCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccoc1C,0,0.09472141,21545 -263038,OCCNc1ncnc2ccc(Br)cc12,0,0.333327,7491 -263042,Cn1cc(C(=O)c2ccc(F)cc2)cc1-c1nc2ccccc2n1C,0,0.7032684,1089 -263056,Cc1cc(C)cc(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.19090866,14561 -263057,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,0,0.5319654,3032 -263062,COc1ccc(Nc2nc(C)c3ccccc3n2)cc1,0,0.6663901,1394 -263080,CCCCN(C)C(=O)C1CCN(Cc2ccccn2)CC1,0,0.094726205,21542 -263085,Cn1nnc(NC(=O)c2cccc(F)c2)n1,0,0.12258484,19566 -263090,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.16306144,16558 -263095,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.19701052,14121 -263115,CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCCCC1,0,0.09649498,21417 -263130,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c1C,0,0.17550422,15643 -263132,CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.2365385,11737 -263141,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.1385436,18366 -263152,O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccccc2)CC1,1,0.37932134,6086 -263159,CCOCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.14092685,18205 -263226,CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1,0,0.2610963,10444 -263227,CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(F)c2)C1,0,0.08248109,22232 -263270,COC(=O)n1c(=O)oc2ccccc21,0,0.17733516,15522 -263276,CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.7913307,479 -263296,CCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC,0,0.48108026,3867 -263320,Cc1cccc(C)c1NC(=O)CSCCO,0,0.12011926,19734 -263345,CC(C)(C)CC(=O)Nc1nnc(-c2cccs2)s1,0,0.32487413,7800 -263359,COc1ccccc1OCC(=O)NCc1ccco1,0,0.13325067,18747 -263385,Cc1ccc2cc(C)c(NCCO)nc2c1,0,0.42870066,4858 -263394,Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12,1,0.74824625,749 -263406,CC(C(=O)O)n1nc2ccccc2n1,0,0.12185574,19622 -263495,COc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1,0,0.18870057,14710 -263497,Cc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.5060613,3458 -263528,CC(C)Cn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,0,0.35950163,6682 -263549,CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.09393684,21587 -263559,CCCn1nnc(NC(=O)COc2ccc(Cl)cc2)n1,0,0.12467312,19391 -263570,Cc1cc(-c2ccccc2)c(C#N)c(SCC(N)=O)n1,0,0.42848682,4862 -263571,CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccccn2)c1,0,0.19709882,14111 -263582,CCOc1cc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)ccc1O,1,0.9124111,55 -263592,O=C1CN=C(Nc2ccccc2F)N1c1ccccc1,0,0.28917664,9141 -263609,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(C)c2)c1,1,0.1857579,14940 -263614,Cc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C#N)cc1,0,0.43999016,4644 -263638,COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.15497372,17149 -263657,COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1,0,0.21955803,12721 -263661,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.1851209,14989 -263662,COc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1,0,0.3066208,8459 -263678,CCOc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1,0,0.5367057,2971 -263693,Brc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.5371365,2962 -263712,CC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.18567748,14944 -263715,CC(C)NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.12538753,19333 -263720,C=CCN1C(=O)C(C)(C)Nc2ccccc21,0,0.23086552,12064 -263723,Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C,0,0.191077,14550 -263724,COc1ccccc1NC(=O)CSC1=NC(=O)C(NC(C)=O)C(=O)N1,0,0.12853813,19103 -263737,CCCCC(=O)N1CCCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1,0,0.17656584,15571 -263750,CC(C)OC12Oc3ccccc3C=C1N1CCC2CC1,0,0.32135347,7930 -263754,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ncccn2)CC1,0,0.15449147,17179 -263791,COCCn1nnnc1SCC(=O)c1ccccc1,0,0.1644729,16456 -263793,CC(C)C(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCC1,0,0.13366957,18715 -263821,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.13360804,18721 -263829,COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1,0,0.25720018,10617 -263838,O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.108255826,20651 -263842,COC(=O)Cc1[nH]nc2c1C(c1cccc(OC)c1OC)C(C#N)=C(N)O2,0,0.24441823,11308 -263851,O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21,0,0.31279743,8214 -263884,COCCn1c(COc2ccccc2)nnc1SCC(N)=O,0,0.07399768,22637 -263930,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC,0,0.30703682,8444 -263939,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3N2)cc1,0,0.1893257,14661 -263992,Cc1ccnc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1,0,0.102078505,21083 -264005,O=C(O)CCSc1nnnn1-c1ccccc1,0,0.124367416,19415 -264011,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.0922859,21694 -264021,O=C(O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.18573746,14942 -264024,CCCc1nnc(NC(=O)C2CCCO2)s1,0,0.22056286,12655 -264037,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1,0,0.22404666,12440 -264044,Cc1ccc(CC2SC(=O)NC2=O)cc1Cl,0,0.33752072,7353 -264065,COCC(=O)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.091073,21760 -264068,CC(CN1CCOCC1)OC(=O)COc1ccc(F)cc1,0,0.1929756,14405 -264072,CCOC(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.24723889,11147 -264080,COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1OC,0,0.045172457,23353 -264081,O=C(O)CSc1nc2ccc(Cl)cc2[nH]1,0,0.23358725,11906 -264084,Cc1ccc(OCCCC(=O)Nc2nncs2)cc1,0,0.16993183,16047 -264108,CC(C)(C)S(=O)(=O)c1ccccc1C(=O)O,0,0.0777575,22455 -264115,O=C(COC(=O)c1ccco1)Nc1nc2ccccc2s1,0,0.18827973,14746 -264125,COCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.20956711,13354 -264139,CN(C)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.10512918,20888 -264155,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.14130369,18187 -264237,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.17473637,15709 -264238,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1,0,0.19377251,14351 -264239,COc1ccc2nc(C)cc(SCC(=O)O)c2c1,0,0.36577368,6472 -264243,O=C(O)CCCC(=O)Nc1ccc(N2CCCC2)cc1,0,0.11835905,19893 -264265,Cc1cccc2cc(CN(CCc3ccccc3)C(=O)N3CCOCC3)c3nnnn3c12,0,0.2409212,11501 -264294,CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1,0,0.073192455,22681 -264347,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)NCc1ccccc1,0,0.25442088,10740 -264392,O=C(O)CCSc1nc2ccc(Br)cc2[nH]1,0,0.23588759,11776 -264400,CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1,0,0.602295,2084 -264406,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccco1,0,0.07047832,22782 -264421,CCc1ccccc1NC(=O)C(Cc1cccc(OC)c1OC)c1nn[nH]n1,0,0.17085007,15970 -264429,CCOC(=O)C(NCCCO)c1ccccc1,0,0.2556667,10692 -264430,COc1ccc(OCc2nnc(SCC(N)=O)n2-c2ccccc2OC)cc1,0,0.16137068,16693 -264441,COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)cc1,0,0.13187706,18847 -264476,O=C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.6398666,1652 -264479,CCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(CC)C(=O)C21,0,0.15376753,17228 -264497,Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)Cc1ccccc1,0,0.31166357,8259 -264535,COc1ccccc1N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.69729596,1140 -264543,C=CCNc1nc(NCc2ccco2)nc(OCC)n1,0,0.34675625,7052 -264564,COc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.41730773,5109 -264568,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.13841182,18375 -264581,O=C(O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.24514405,11262 -264592,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.2349726,11816 -264611,CC(=O)Nc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1Cl,0,0.33261606,7512 -264626,CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.05837987,23140 -264662,CCNCC1(c2ccc(OC)c(OC)c2)CCCC1,0,0.22882916,12172 -264663,COc1cc(C(=O)OC(C)CN2CCN(C)CC2)cc(OC)c1OC,0,0.25676557,10641 -264677,O=C(CN1CCC(NC(=O)c2ccccc2)CC1)NCc1ccccc1F,0,0.076562986,22506 -264696,Cc1cc(C)cc(OCC(=O)NCCN2CCOCC2)c1,0,0.12259209,19563 -264708,Cc1cc(C)nc(N(C#N)CC(=O)Nc2ccccc2)n1,0,0.29276997,8994 -264736,CC(C)CCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.26203775,10392 -264738,Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.15868615,16876 -264772,CSc1nnc(-c2ccc(F)cc2)o1,0,0.19850172,14035 -264773,Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.835058,261 -264781,CC1Oc2ccccc2N(CC(=O)NCCc2ccccc2)C1=O,0,0.15409243,17205 -264801,CCCN1C(=O)SC(CC(=O)Nc2ccccc2)C1=O,0,0.15130135,17424 -264803,O=C(O)CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1,0,0.2587317,10551 -264809,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24491085,11274 -264819,CC(C)Nc1c(N)c(=O)oc2ccccc12,0,0.44166705,4612 -264848,CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C)c1,0,0.104889624,20906 -264852,CCOc1cc(S(=O)(=O)NCCc2ccccc2C)c(OCC)cc1-n1cnnn1,0,0.22562662,12353 -264853,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)cc(Cl)c1,0,0.09055323,21794 -264860,Nc1cc(=O)nc(SCC(=O)NC2CCCCC2)n1-c1ccccc1,0,0.16407695,16480 -264867,CCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.21057561,13285 -264872,Cc1nc(N)c(C#N)c(-c2ccccc2)c1C,0,0.67861015,1293 -264919,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1,0,0.26168042,10412 -264933,CCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C)cc2)n1C,0,0.09745608,21366 -264950,CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N,0,0.61135894,1962 -264977,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.14569703,17877 -264993,CCOc1c(C)cc(-c2ncccc2O)cc1C,0,0.6334181,1725 -264997,CC(C)CCNC(=O)C(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1,0,0.102681756,21041 -265000,CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)cc1N,0,0.31386498,8173 -265028,Cc1[nH]nc2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2,0,0.6668424,1389 -265043,Cc1cccc(NC(=O)CC2NC3CCCCC3NC2=O)c1,0,0.11507477,20140 -265047,O=C(O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1,0,0.12416842,19430 -265049,COC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.25282252,10821 -265060,Cc1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1,0,0.10696975,20741 -265078,COc1cccc(C(=O)OC(C)CN2CCCC2)c1,0,0.1657774,16349 -265083,O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCCC2,0,0.6037836,2066 -265084,Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1,0,0.06136108,23077 -265106,Clc1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.34633237,7071 -265130,CCCCC(=O)N(CCOC)c1nnc(-c2ccc(OC)cc2)s1,0,0.15457782,17171 -265144,CCn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O,0,0.20520845,13638 -265149,O=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O,0,0.14516236,17913 -265152,CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O,0,0.18849969,14726 -265174,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.20416875,13696 -265175,Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,1,0.5763628,2421 -265182,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.08964177,21849 -265184,CCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1,0,0.3025967,8612 -265189,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccccc3F)CC2)n1,0,0.2468143,11169 -265198,CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1,0,0.21632314,12901 -265214,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C,0,0.642491,1623 -265240,CCN(CC)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.11098209,20463 -265258,CC1CN(Cc2ccc(C#N)cc2Cl)CC(C)O1,0,0.16321817,16550 -265270,CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.23138665,12040 -265272,CN(Cc1ccncc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.18475223,15019 -265276,O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1,0,0.3170545,8052 -265283,COCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(F)c1,0,0.12584224,19299 -265289,COc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1,0,0.21601139,12920 -265294,CCc1nnc(NC(=O)CSc2nnnn2-c2cccc(C(=O)OC)c2)s1,0,0.17598863,15604 -265325,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.301388,8659 -265328,O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc21,0,0.376129,6185 -265333,O=C(c1cccc(F)c1)N1CCN(CC2CC3C=CC2C3)CC1,0,0.2475998,11122 -265349,Cc1ccc(S(=O)(=O)NC(CC(N)=O)C(=O)O)cc1,0,0.0832303,22198 -265351,Cc1c(Cl)cccc1NC(=O)CCN1CCCC(C)C1,0,0.16991727,16049 -265382,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C,0,0.050832003,23291 -265386,COc1ccc(OCCCC(=O)N2CCCc3ccccc32)cc1,0,0.36017233,6656 -265393,Cc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.31333262,8196 -265395,CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.2135855,13089 -265404,Cc1ccnc(N2CCCC(C(=O)Nc3nnc(C)s3)C2)n1,0,0.09177938,21719 -265407,CCOC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.1819474,15205 -265432,Cc1ccc(-n2c3c(cc(C(=O)N4CCN(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.15115148,17441 -265436,Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c12,0,0.23707673,11711 -265474,CCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O,0,0.051127274,23286 -265476,Cc1cc(CCN2CCC(=O)NC2=O)ccc1OC(C)C,0,0.23622742,11756 -265486,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(N)=O,0,0.07842209,22426 -265497,CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1,0,0.3489788,6980 -265514,COc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1OC,0,0.13521713,18612 -265523,Cc1ccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1,0,0.5432923,2861 -265546,COc1cccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)c1,0,0.30663028,8457 -265556,CCCC(C)(C)NC(=O)CCCCC(=O)NC(C)(C)CCC,0,0.11952292,19783 -265575,COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1,0,0.16302001,16563 -265626,CC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1,0,0.14325513,18044 -265639,O=C(O)CCOc1ccc2c(c1)OCCO2,0,0.10865434,20623 -265645,CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2CC)nc1C,0,0.1562889,17051 -265649,O=C(O)CSCC(=O)Nc1cccc2ccccc12,0,0.14159238,18166 -265661,CC1=C(C#N)C(=O)NC(C)(C)C1,0,0.21409371,13042 -265673,Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.29371154,8950 -265674,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1C,0,0.08963926,21851 -265677,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.11595059,20073 -265693,COc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.21523207,12970 -265706,CCCNc1ncccc1C(N)=O,0,0.18149488,15248 -265738,CCCOC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.2653568,10233 -265743,COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc(OC)c1OC,0,0.33150163,7549 -265744,COC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.117562644,19953 -265748,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.10633055,20791 -265796,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)c(C)c1,0,0.13972095,18286 -265830,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.61224854,1952 -265860,COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C,0,0.396784,5594 -265863,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCc2ccccc21,0,0.5733454,2459 -265887,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.053611457,23242 -265901,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCC1CCCO1,0,0.05035939,23296 -265905,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1,0,0.12992185,18982 -265913,CCNc1nc(NC(C)(C)C)nc(SC(C(C)=O)C(C)=O)n1,0,0.24292774,11397 -265919,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.054354448,23228 -265940,COc1ccc(OC)c(NC(=O)CCN2CCCC(C)C2)c1,0,0.22801083,12211 -265970,CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21,0,0.41704237,5113 -265983,CCc1nc(N)c(C#N)c(-c2ccc(O)c(OC)c2)c1C,0,0.64309424,1619 -265996,Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)NC3CCCCC3)cc12,0,0.18164515,15236 -266002,Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3ccccc3)C2=O)cc1,1,0.174492,15730 -266013,COCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2929586,8982 -266019,CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.17454141,15725 -266068,COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.14632767,17825 -266078,COC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.3771268,6156 -266091,Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)no1,0,0.10803906,20671 -266108,Cc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.39992014,5529 -266131,CCc1nnc(SCC(=O)Nc2ccccc2)nc1CC,0,0.12182072,19624 -266157,COc1cc2c(cc1OC)C(c1cccc(OC)c1OC)CC(=O)N2,0,0.53046805,3054 -266158,CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1csnn1,0,0.18191811,15211 -266177,COc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.27900696,9606 -266181,CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C,0,0.20779033,13475 -266187,Cc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)c(C)c1,0,0.44628564,4520 -266198,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)nc1,0,0.27504036,9796 -266212,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,1,0.50176275,3525 -266216,O=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1,0,0.06649261,22922 -266243,CC(C)(C)NC(=O)C1CC(=O)OC12CCCCC2,0,0.11124172,20435 -266245,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1,0,0.331227,7561 -266246,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.11050023,20503 -266247,C=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.16112098,16711 -266273,Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1,0,0.6047561,2050 -266285,Cc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.26160365,10415 -266321,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1,0,0.11432502,20206 -266324,CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.2712816,9982 -266335,Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1,0,0.11496485,20150 -266344,CCCCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12016732,19728 -266353,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ncccn2)CC1,0,0.21106708,13259 -266361,CCOc1ccccc1C(=O)Nc1nccs1,0,0.24090436,11505 -266363,COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1,0,0.25994766,10497 -266374,Cc1cc(C)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.32575497,7767 -266407,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C,0,0.39809716,5568 -266408,O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12,0,0.68478256,1242 -266417,COc1ccc(NC(=O)c2ccco2)cc1N,0,0.2626268,10363 -266491,COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.08036656,22326 -266513,COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1,0,0.39183164,5735 -266517,CCC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.21254955,13159 -266519,CCC(=O)Nc1nnc(CSCc2ccccc2)s1,0,0.19832394,14048 -266520,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1,0,0.20828803,13436 -266528,Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCOCC2)cc1,0,0.18988298,14632 -266585,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2Cl)no1,0,0.059491757,23114 -266592,CCOC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.2830365,9401 -266618,COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.1616545,16669 -266631,CC(CN1CCOCC1)C(=O)O,0,0.14881267,17625 -266638,CCN(CC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.11274715,20314 -266639,COCC(=O)N(Cc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.3605987,6639 -266659,Cc1ccc(C2(O)CC(C)N(C)CC2C)cc1,0,0.23457845,11840 -266671,CC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O,0,0.19026166,14607 -266679,CCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13992128,18270 -266701,CCNc1nc2nonc2nc1NCC,0,0.2853121,9301 -266714,COc1ccc(NC(=O)CCN2CCCCCC2)c(OC)c1,0,0.17363325,15792 -266741,COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1,0,0.30967274,8345 -266745,COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1,0,0.37048203,6338 -266771,COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.15824829,16907 -266796,Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.10530592,20874 -266798,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.13783367,18414 -266813,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.06059264,23093 -266816,CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1,0,0.3544138,6828 -266822,CCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C,0,0.27673218,9719 -266846,ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F,0,0.64957297,1539 -266901,O=C(O)CC1CCCC(c2ccccc2)C1=O,0,0.09290389,21655 -266968,CC1OC(Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1O,0,0.33864266,7315 -266987,Cc1ccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)cc1,0,0.20240195,13794 -266993,N/C(COc1ccc(C(=O)O)cc1)=N\O,0,0.09064171,21789 -267001,COc1ccc2sc(NC(=O)CC(C)C)nc2c1,0,0.2900037,9108 -267013,Cc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.19999976,13934 -267059,CCOC(=O)c1cc(CN2CCOCC2)oc1-c1ccccc1,0,0.3972452,5585 -267088,CCCC(=O)Nc1cccc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1,0,0.21221492,13189 -267089,CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O,0,0.1127304,20318 -267110,OC1CCCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCC3)C1,0,0.5629405,2580 -267131,CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21,0,0.20126656,13865 -267182,COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCOCC2)cc1,0,0.40808037,5314 -267193,COc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1,0,0.15452284,17176 -267207,CCOCC(=O)Nc1ccc2c(c1)OCCO2,0,0.14099054,18200 -267233,CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2ccccc21,0,0.54243326,2880 -267240,CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.1449662,17926 -267328,CCCn1c2c(c(O)c(C(=O)Nc3ccc(OCC)cc3)c1=O)CCCC2,0,0.3036468,8578 -267357,COc1cc2nc(C3CCC3)n(NC(=O)C3CCCC(OC)C3)c(=O)c2cc1OC,0,0.2207301,12642 -267364,COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)c1,0,0.29242647,9007 -267395,CCC(=O)Nc1c(C)nn(C(=O)CC)c1C,0,0.06284263,23027 -267421,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ccc(Cl)cn5)CC4)c2C3=O)cc1OC,0,0.5517734,2737 -267425,O=C(c1nc[nH]c1C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.45096815,4411 -267426,O=C(c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.23886967,11622 -267428,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1,0,0.34363043,7159 -267432,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)c1ccccc1,0,0.267498,10149 -267451,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.2995602,8739 -267452,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.2995602,8740 -267460,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)CC1,0,0.29784185,8807 -267464,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.12301391,19525 -267466,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.2722194,9943 -267484,CC(C)(C)OC(=O)NCCCCCNC(=O)c1ncn(Cc2ccccc2)c1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.330822,7576 -267535,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCCC1,1,0.7315884,850 -267556,CCOC(=O)CCC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.6574362,1470 -267584,Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12,1,0.8243391,311 -267599,CC(=O)N1CCN(c2ccc(NCc3ccc(Br)o3)cc2)CC1,0,0.26926985,10068 -267621,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,0,0.17454055,15726 -267629,CC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1,0,0.29300097,8979 -267630,CC(=O)Nc1nc2cc(C(N)=O)ccc2s1,0,0.19314262,14392 -267634,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.1490582,17598 -267644,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1Br,0,0.21041842,13304 -267646,C=CS(=O)(=O)N(Cc1ccccc1Br)[C@H](CO)CC(C)C,0,0.45113888,4405 -267652,O=C1[C@H](Cc2ccccc2)NCC=CC[C@H](c2ccco2)N1Cc1ccccc1,0,0.29973683,8732 -267654,O=C1[C@H](Cc2ccccc2)NCC=CC[C@H](c2ccc(Cl)cc2)N1Cc1ccccc1,0,0.562346,2591 -267669,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1Cl)C[C@@H](O)[C@H]2O,0,0.33758277,7351 -267679,C1=C[C@@H]2CCN(Cc3ccccc3)Cc3cccc(c32)C1,0,0.58375514,2325 -267688,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N,1,0.6419762,1627 -267692,CCCCNS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.09797846,21332 -267700,CN(C)S(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.12239288,19583 -267702,O=C(NC(=O)c1ccccc1)C1=C(N2CCCC2)COC1=O,0,0.1834136,15092 -267722,COc1ccc2cc(-c3cccnc3)ncc2c1,0,0.48872676,3733 -267723,COc1ccc(-c2cc3ncccc3cn2)cc1,0,0.50934035,3400 -267730,COC(=O)c1ccc(-c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)cc1,0,0.8593061,172 -267745,N#Cc1ccc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc1,0,0.25969574,10510 -267765,COC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.31570932,8104 -267769,O=c1c2ccccc2ccc2ccc(P(=O)(O)O)cc12,0,0.5089625,3410 -267783,CC(=O)NC(C)c1cc(F)c2cccnc2c1O,0,0.37866458,6106 -267790,Cc1c(C2(O)CCCCC2)[nH]c2cnccc12,0,0.36770412,6423 -267793,CCc1c(C2(O)CCCCC2)[nH]c2ncccc12,0,0.35778394,6733 -267812,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCO)cc1,1,0.7942968,464 -267821,Clc1cccc(-c2nc(-c3ccc(-c4nn[nH]n4)cc3)no2)c1,0,0.3875765,5849 -267885,N#Cc1ccc(C(=O)OC2(c3cc4ccccc4c(=O)o3)CCCCC2)cc1,0,0.39647618,5604 -267888,COc1cc2c(-c3cc(F)cc(F)c3)c(-c3ccsc3)oc(=O)c2cc1OC,0,0.7505345,734 -267900,CCN(CC)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.50825214,3421 -267928,O=c1oc(C2(O)CCCCC2)cc2ccc(Br)cc12,0,0.6073989,2013 -267947,COc1ccc(-c2cc3ccccc3c(=O)n2N)cc1,0,0.49801865,3583 -267963,COc1cc2cc(CCCOC(=O)c3ccc4c(c3)OCO4)oc(=O)c2cc1OC,0,0.5545514,2691 -267982,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1,1,0.83679116,255 -267984,COc1ccc(-c2ccc3c(c2)c(-c2cccs2)c(-c2cc(OC)cc(OC)c2)n3C)cc1,0,0.7985855,441 -267985,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cnc(OC)nc4)ccc3n2C)c1,0,0.77809954,544 -267987,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)cc4F)cc23)cc1,0,0.66802853,1383 -268003,CCN(CC)C(=O)c1ncn(Cc2ccccc2)c1C(=O)N(CC)CC,0,0.23398961,11885 -268020,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.58461535,2313 -268021,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.60345644,2074 -268029,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)CCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.51004523,3385 -268068,COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.3787713,6099 -268073,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.072813705,22690 -268077,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.105481796,20859 -268084,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.1348028,18634 -268085,CCCCN1CC(=O)N2[C@H]3c4cc(OC)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.1192165,19814 -268087,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.106165014,20799 -268092,Cc1ccc2ccc3cccc4ccc1c2c34,0,0.7746868,567 -268097,CCOc1ccc(NC(C)=O)cc1N,0,0.19958116,13963 -268102,CCNC(=S)NCC,0,0.22098757,12627 -268112,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.10643058,20780 -268121,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.1715903,15935 -268141,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12,0,0.6066517,2018 -268154,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1,0,0.24149875,11469 -268158,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1,0,0.27129504,9981 -268161,CCCNC(=O)C(Cc1ccc(I)cc1)NC(=O)C1CC1,0,0.12350896,19489 -268174,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.36658812,6457 -268175,CCCNC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.52025473,3221 -268182,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccn1,0,0.15347795,17244 -268214,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCc2ccccc21,0,0.12763073,19169 -268219,CCCCCCCC1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21,0,0.4439694,4574 -268233,CC(=O)Nc1ccc(C(=O)CCl)cc1,0,0.9048941,68 -268262,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.13601638,18546 -268266,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.14323728,18046 -268268,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.1751251,15675 -268278,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.15890244,16859 -268295,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@@H]32)cc1,0,0.18797757,14768 -268301,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.2722995,9940 -268316,CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.543209,2863 -268330,CCC(CO)Oc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c2ncn(C(C)C)c2c1,0,0.36474657,6509 -268340,CC[C@H](CO)Oc1cc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2c1,1,0.7709419,591 -268353,CCC(CO)Oc1cc(NCc2ccccc2C)c2ncn(C(C)C)c2c1,0,0.5921663,2208 -268355,CCC(CO)Oc1cc(NCc2cccc(F)c2)c2ncn(C(C)C)c2c1,0,0.59306836,2196 -268360,CCC(CO)Oc1cc(NCc2ccccc2O)c2ncn(C(C)C)c2c1,0,0.68989974,1196 -268376,Fc1cccc(CCN2CCNC[C@@H]2CC2CCCCC2)c1,0,0.28393045,9366 -268383,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1[C@H](C)CC,0,0.23619351,11759 -268385,CCCCN1C(=N)N([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(C)C)C[C@H]1Cc1ccccc1,0,0.29601973,8876 -268393,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.44984603,4434 -268410,CCc1ccc(OCC(=O)Nc2ncn[nH]2)cc1,0,0.17676683,15560 -268438,Oc1cc(NCc2ccc(Cl)cc2)cc2cccnc12,0,0.83173424,277 -268446,Cc1nccn1CC(=O)c1ccc(O)c(O)c1,0,0.17546956,15644 -268458,Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312,0,0.292636,8998 -268467,c1ccc(-c2ccncc2)cc1,0,0.25828713,10567 -268469,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0,0.21635866,12898 -268494,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1OC,0,0.4852397,3801 -268500,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3OC)C2)cc1OC,0,0.64016634,1650 -268514,CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1,0,0.37154895,6306 -268521,O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc(Cl)cc2)C1,0,0.8397075,242 -268525,O=C1C=C(c2ccc3ccccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.84507704,221 -268528,CSc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,0,0.7780538,545 -268530,O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(Cl)cc2)C1,0,0.91369873,51 -268531,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.8708534,135 -268536,CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,1,0.48813024,3741 -268604,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.19605608,14187 -268624,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.16742824,16233 -268652,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.22606143,12327 -268669,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)[C@H](C)NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.3787713,6100 -268672,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.13952179,18305 -268673,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.13630901,18526 -268684,OCC(Br)CBr,0,0.26200762,10396 -268685,OCC(Cl)CCl,0,0.46130195,4213 -268706,CCN(CC)N=O,0,0.19339001,14382 -268709,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,0,0.18715154,14836 -268710,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(C)cc3)CC(=O)N12,0,0.564479,2567 -268711,CCCNC(=O)C(Cc1ccc(I)cc1)NC(=O)c1ccc(C#N)cc1,0,0.11204181,20375 -268723,COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(OC)c(OC)c2)ccc1O,0,0.4049491,5389 -268737,CC(C)(Cl)[N+](=O)[O-],0,0.2557464,10687 -268755,CC(C)OCC1CO1,0,0.22499709,12387 -268791,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.64640105,1579 -268825,CCOc1ccc(Br)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,1,0.7786038,540 -268838,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccn1,0,0.15614499,17063 -268842,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C)cc1,0,0.7500375,740 -268846,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.73676234,823 -268851,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.5641311,2570 -268893,C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.33055827,7587 -268924,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1Cc1ccccc1,0,0.34471875,7127 -268998,Cc1ccc(C23OCCN2CCn2nc4ccccc4c23)cc1,0,0.42411175,4956 -269011,C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.40129796,5491 -269015,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,0,0.38405642,5948 -269026,COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O,0,0.46878937,4091 -269072,CN(C)C(=O)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1,0,0.17377675,15780 -269078,Nc1nnc(-c2ccccc2Cl)s1,0,0.23078623,12066 -269093,FC(F)(F)c1cccc(-c2nnc3ccc(C(F)(F)F)cn23)c1,0,0.51628757,3290 -269095,COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12,0,0.4764114,3943 -269125,C=CCC(Nc1ccco1)c1ccccc1,0,0.27237666,9934 -269131,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1,0,0.22752109,12237 -269134,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,0,0.20248465,13790 -269136,CCOc1ccccc1-n1c(SCC(N)=O)nc2ccccc2c1=O,0,0.2582093,10573 -269137,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.38091215,6046 -269138,C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20672745,13549 -269148,N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1,0,0.23879047,11629 -269176,Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1C,0,0.2450859,11265 -269179,Nc1nnc(Cc2c[nH]c3ccccc23)s1,0,0.2609629,10448 -269180,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.36543548,6483 -269186,CCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.23917218,11606 -269187,COCCSc1ccccc1C(=O)Nc1nncs1,0,0.14624774,17835 -269196,CCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.2655967,10221 -269201,CSc1nncc(-c2ccc(F)cc2)n1,0,0.19581813,14214 -269227,CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1,0,0.27379304,9866 -269234,NC(=O)OCCSc1nnc(-c2cccc(C(N)=S)c2)o1,0,0.05313616,23249 -269248,O=C(O)c1ccccc1C(=O)NCc1cccnc1,0,0.07893386,22404 -269258,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccc(F)c1,0,0.1719315,15911 -269288,CC1=C(C(=O)OCC(C)C)C23C(=O)c4ccccc4C2(O1)OC(N)=C3C#N,0,0.54343176,2858 -269289,CCCN1c2cccc3cccc(c23)S1(=O)=O,0,0.33735916,7364 -269345,Cc1cccc(C)c1NC(=O)CSc1nnnn1C,0,0.08872969,21912 -269379,COc1ccc(N2CCN(C(=O)CSc3nnc4ncccn34)CC2)cc1,0,0.069461875,22817 -269386,CCC(C)C(N)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.08952113,21856 -269410,CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.13973863,18283 -269450,COc1cc2cnc(-c3ccsc3)cc2cc1OC,0,0.56592983,2551 -269482,Fc1ccc2cnc(-c3cccnc3)cc2c1,0,0.5030498,3504 -269494,O=c1oc(CCCO)cc2ccccc12,0,0.28389433,9369 -269501,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.9095545,58 -269512,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(F)cc1,0,0.8002213,430 -269516,O=C(O)CCC(=O)OCCCc1cc2ccccc2c(=O)o1,0,0.16732492,16236 -269524,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccs1,0,0.79661244,448 -269539,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)c1,0,0.50340134,3499 -269572,O=C(COC(=O)c1ccc(F)cc1)NCC1CCCCC1,0,0.12417135,19429 -269576,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.06516633,22959 -269598,Cc1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.3320408,7531 -269605,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.053686593,23237 -269616,COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.10772651,20697 -269623,CCCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1,0,0.15059827,17485 -269627,CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1C,0,0.4102008,5270 -269637,COc1ccc(CNC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1,0,0.21558034,12943 -269641,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.106668144,20761 -269655,O=C(NN=Cc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.39033818,5768 -269665,Cc1cc(C)c(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccccc4Cl)C3=O)CC2)c(C)c1,0,0.29331014,8969 -269679,COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccccc2OCC(=O)O)cc1,1,0.6199074,1873 -269681,Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.07511084,22584 -269719,CC1CCCC(NC(=O)COC(=O)COc2ccc(Br)cc2)C1C,0,0.12272049,19550 -269726,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CCS(=O)(=O)C1,0,0.11534807,20117 -269741,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CCCc3ccccc32)cc1,0,0.15567835,17102 -269755,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.16869147,16147 -269767,CC1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2Cl)CC(C)O1,0,0.078240775,22431 -269768,CN(CC(=O)Nc1cccc(F)c1)C(=O)COc1ccc2c(c1)CCC2,0,0.14516732,17912 -269774,COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1,0,0.29723433,8833 -269775,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.51856416,3252 -269790,COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc(OC)c1OC,0,0.20353636,13728 -269795,CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)nc1,0,0.72276556,922 -269802,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccc(Cl)cc1,0,0.1099263,20547 -269803,COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.26086816,10457 -269820,CCCN(C(=O)Cc1coc2cc(OC)ccc12)C1CCS(=O)(=O)C1,0,0.13104506,18907 -269834,Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C,0,0.6175213,1893 -269843,Cc1cnc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cn1,0,0.100117944,21205 -269847,CC1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.06696088,22905 -269865,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc[nH]1,0,0.19262692,14427 -269878,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.074090324,22630 -269883,O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1)Nc1ccccc1Br,0,0.28300777,9403 -269897,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.074782066,22599 -269908,Cc1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.06852813,22851 -269915,Cn1cccc1C1CCCN1CC(=O)Nc1ccc(C(N)=O)cc1,0,0.11988489,19751 -269920,Cn1cccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.14121188,18191 -269931,COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1,0,0.07382104,22648 -269934,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1,0,0.30562857,8505 -269954,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.13589142,18561 -269976,CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2C1=O,0,0.12954295,19015 -270006,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2ccccc2Br)cc1,0,0.12876989,19084 -270009,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.10984051,20554 -270019,COc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccs1,0,0.1037861,20970 -270033,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCNC1=O,0,0.16750507,16224 -270045,CC1CC1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.10935046,20577 -270066,O=C(c1ccco1)N1CCN(Cc2nc3ccccc3[nH]2)CC1,0,0.19944166,13973 -270086,Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)o1,0,0.18322057,15105 -270088,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CN2CCCC2)o1,0,0.14549875,17883 -270091,COc1cc(C(C)=O)ccc1OCC(=O)OC(C)C(=O)c1ccc(F)cc1,0,0.21614099,12908 -270092,CCC(=O)c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)cc1,0,0.21505448,12978 -270093,O=C(CNC(=O)c1ccccc1F)NCc1ccccn1,0,0.06721802,22901 -270097,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(Br)ccc1O,0,0.111731455,20401 -270118,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1,0,0.10855054,20633 -270119,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.15070647,17474 -270120,CCOc1ccc(CCNC(=O)COC(=O)c2ccc[nH]c2=O)cc1OCC,0,0.08689416,22012 -270123,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1F,0,0.09926899,21258 -270125,NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.11115171,20446 -270132,Cc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1,0,0.1093497,20578 -270139,COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.09638188,21429 -270152,Cc1nc(SCC(=O)NNC(=O)c2ccc(F)cc2)c2ccccc2n1,0,0.3847333,5923 -270155,CCN(C(=O)CSc1nc(C)cc(=O)[nH]1)C1CCCCC1,0,0.080978714,22305 -270179,COc1cc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)ccc1O,0,0.2133373,13111 -270189,COc1cc(C)ccc1OCC(=O)OCC(=O)NCC1CCCCC1,0,0.12296123,19526 -270220,CC(NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1)c1ccc(F)cc1,0,0.14059803,18223 -270224,COc1ccc(NC(=O)COC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.07328581,22673 -270225,CCN(C(=O)C(C)Sc1nnc(-c2ccncc2)n1C)C1CCCCC1,0,0.07113932,22757 -270227,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2ccccc2c1C,0,0.45982572,4246 -270232,O=C(COC(=O)c1ccccn1)NNC(=O)c1ccc(Br)cc1,0,0.0666168,22914 -270256,Cc1cc(CNC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc(C)c1O,0,0.08441212,22139 -270269,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccccc1F,0,0.09247725,21681 -270278,O=C(COC(=O)c1cccnc1Cl)NC1CCCCC1,0,0.09655312,21412 -270283,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)N3Cc4ccccc4CC3C(N)=O)CC2=O)cc1,0,0.11234238,20348 -270301,O=S(=O)(c1ccc2nnn(O)c2c1)N1CCOCC1,0,0.18326303,15102 -270320,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1Cl,0,0.05564048,23204 -270326,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.10667132,20759 -270353,O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc(C(=O)O)ccc1Cl,0,0.1515617,17405 -270355,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.07909746,22394 -270359,COc1ccc(CN(C)C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.25311607,10804 -270372,CCCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.1995343,13965 -270383,Cc1ccc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)cc1C,0,0.063721426,22998 -270390,Cn1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.106084764,20805 -270408,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1cccs1,0,0.21556878,12945 -270415,O=C(CSc1nccn1-c1cccc(F)c1)NC1CCCC1,0,0.09310029,21638 -270416,COc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1,0,0.23588422,11777 -270418,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1,0,0.304415,8551 -270425,CCN(CC(=O)NNC(=O)c1ccccc1)Cc1ccc(OC)c(F)c1,0,0.1142413,20213 -270432,COc1cc(C(=O)NNC(=O)Cc2cccs2)cc(OC)c1OC,0,0.15430948,17192 -270435,COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccs2)cc1,0,0.15878756,16866 -270440,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.20192608,13828 -270443,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.119921,19748 -270447,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCCCC1,0,0.20988731,13328 -270459,CC1CCCC(C)N1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.16826744,16176 -270464,CCN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.5844806,2317 -270469,O=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.17696631,15550 -270494,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.14185078,18154 -270515,Cc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.22084667,12638 -270522,O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.05033036,23298 -270526,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N(C)C)cc1C,0,0.075337686,22572 -270529,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1-n1cnnn1,0,0.3361316,7404 -270530,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCc2ccccn2)c1,0,0.24689153,11165 -270545,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.17671014,15562 -270558,O=C(CCCOc1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.18216893,15184 -270567,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1COc2ccccc2O1,0,0.4279313,4874 -270598,COC(=O)c1ccc(C)c(NC(=O)Cn2c(C)csc2=O)c1,0,0.13776903,18422 -270602,O=C(COc1ccc(F)cc1Br)NCCCN1CCCC1=O,0,0.09848772,21298 -270608,O=C(CNC(=O)c1n[nH]c2ccccc12)Nc1ccc(F)c(F)c1F,0,0.2656468,10220 -270621,Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.08209385,22251 -270633,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CC1C,0,0.1443412,17964 -270634,Cc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1,0,0.08004738,22343 -270663,O=C(COC(=O)c1ccco1)NC1CCCc2ccccc21,0,0.11226575,20356 -270687,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(F)c(F)cc1Cl,0,0.12521297,19347 -270689,O=C(COc1ccc(F)cc1Br)NCc1nnc2ccccn12,0,0.17667018,15566 -270703,CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.123683736,19473 -270714,CN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1,0,0.16800182,16188 -270715,O=C(COc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCC1,0,0.28143874,9475 -270717,CCC(C)c1ccccc1NC(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.118572675,19872 -270723,O=S(=O)(c1cccc(Cn2nnc(-c3ccccc3)n2)c1)N1CCOCC1,0,0.23459798,11839 -270726,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)nc(C)n1,0,0.31779948,8032 -270745,Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)oc2ccc(F)cc12,0,0.21543226,12955 -270749,Cc1nc(NC(=O)COC(=O)c2ccc(CO)cc2)c(Cl)cc1Cl,0,0.2548154,10726 -270849,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.16972306,16063 -270880,Cn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)n(C)c1=O,0,0.09582321,21464 -270887,CCCn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)[nH]c1=O,0,0.17078952,15976 -270902,O=C(CCS(=O)(=O)c1ccccc1Cl)NC1CCCCCC1,0,0.1217143,19630 -270910,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.11263834,20331 -270913,CCN1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1,0,0.1874912,14807 -270914,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)o1,0,0.099473104,21243 -270922,CC(=O)c1ccc(NC(=O)C(C)O/N=C(\N)c2ccccc2)cc1,0,0.11632424,20044 -270938,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1,0,0.062613435,23035 -270958,COc1cc(S(=O)(=O)N2CCn3cccc3C2C)ccc1NC(C)=O,0,0.205683,13614 -270975,CCN(Cc1ccncc1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14751719,17745 -271015,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nccn1C,0,0.061483696,23071 -271056,O=C(OCC(=O)c1ccc(Cl)s1)c1cncc(Br)c1,0,0.31816798,8020 -271077,Cc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.16505721,16403 -271078,O=C(OCC(=O)c1ccccc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.1517171,17390 -271122,CN1CC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O,0,0.16672751,16280 -271125,Cc1ccccc1OCCC(=O)NNC(=O)c1ccccc1F,0,0.13530111,18603 -271163,CN(C)CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.24144243,11475 -271165,O=C(C1COc2ccccc2O1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.23495838,11820 -271167,CN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.08444105,22135 -271181,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1,0,0.075770244,22542 -271185,CCN(CC(=O)NCc1cccs1)C(=O)Cc1ccc(C)c(C)c1,0,0.11710861,19991 -271187,O=C(NC(=S)NC1CCC(O)CC1)c1ccco1,0,0.14559484,17881 -271189,CCOc1ccc(OCC(=O)OC(C)C(=O)NC2CCCC2)cc1,0,0.1024265,21060 -271200,Cc1ccc(C(=O)NN=CC(=O)c2ccccc2)c(C)c1,0,0.5540396,2703 -271204,CN1CCCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.0857712,22070 -271208,Nc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.09938937,21252 -271225,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09560169,21482 -271228,CN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)/C=C/c1ccccc1,0,0.21852298,12783 -271239,CCOC(=O)C1CCN(C(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)CC1,0,0.17122434,15950 -271247,N#Cc1ccc(C(=O)NC(=S)N2CCOCC2)cc1,0,0.050819997,23292 -271256,Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12,0,0.33266956,7507 -271258,COc1ccc2c(C)cc(SCC(=O)NC3CCCC3)nc2c1,0,0.29611367,8871 -271296,O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NCC1CCCO1,0,0.1330056,18763 -271301,CCOC(=O)C1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.06020801,23096 -271302,O=C(COC(=O)COc1cccc(F)c1)NCC1CCCCC1,0,0.08809536,21944 -271304,COc1ccc(CNC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.09970406,21225 -271305,O=S(=O)(c1ccc(N2CCOCC2)c(N=C=S)c1)N1CCOCC1,0,0.28114948,9490 -271325,CCCCC1(C)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.1461634,17839 -271333,CC1CCCC(NC(=O)CSc2cccc[n+]2[O-])C1C,0,0.2074808,13494 -271334,Cc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)no1,0,0.08156481,22275 -271343,Cc1cnc(C(=O)OCC(=O)NC(C)c2ccccc2)cn1,0,0.08090197,22307 -271359,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.16790237,16194 -271365,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.29877132,8780 -271366,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.17700906,15548 -271367,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.17864518,15440 -271389,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.3050031,8531 -271397,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.7560197,698 -271414,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.9023289,72 -271421,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.16862027,16156 -271423,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.23194247,12002 -271430,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.31916878,7991 -271431,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.22155964,12583 -271451,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.41406307,5186 -271465,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.17708613,15539 -271484,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CO1,0,0.26226133,10381 -271486,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.12529497,19341 -271507,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1,0,0.26617,10201 -271514,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1,0,0.20702536,13524 -271534,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.3100382,8328 -271545,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.082326144,22241 -271580,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.4375664,4692 -271584,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.18528838,14975 -271590,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.4375664,4693 -271599,CCC(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,0,0.2802063,9535 -271603,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.06152845,23069 -271613,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.16194189,16649 -271619,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.050649,23294 -271623,O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.18528838,14976 -271625,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.34990567,6957 -271631,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.113912106,20237 -271634,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1,0,0.1559775,17074 -271645,O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.15680256,17016 -271674,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.17188099,15917 -271692,C=CC[C@@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.17958228,15382 -271706,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.62226343,1851 -271721,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.259574,10515 -271725,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.11873577,19863 -271735,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,1,0.3103377,8313 -271748,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.19145918,14518 -271751,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.34861505,6994 -271754,C[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.33627227,7393 -271763,C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.57716197,2408 -271793,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.4375664,4694 -271801,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.11491674,20156 -271805,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.28988782,9114 -271806,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.16567847,16355 -271831,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.22268471,12522 -271833,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.14708464,17774 -271853,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.095255725,21501 -271866,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.09520146,21506 -271887,C[C@@H]1O[C@@H](OCCC(=O)O)[C@H](O)C[C@H]1O,0,0.12157575,19641 -271893,CCCCN1C(=O)C(=O)c2cc(Cl)ccc21,1,0.55170333,2739 -271905,Cc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1,0,0.61710304,1899 -271913,O=C1CCN(Cc2ccccc2)C=C1c1ccc(C(F)(F)F)cc1,0,0.68230444,1259 -271931,CCCCCc1cc(=O)c2ccccc2o1,0,0.32636628,7730 -271940,COC(=O)c1cc2ccc(OC)cc2c2cc(OC)c(OC)cc12,0,0.7597359,673 -271953,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,0,0.36691734,6447 -271972,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.11161281,20410 -271973,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.074738346,22600 -272028,CS(=O)(=O)c1ccc(-c2sc3ccccc3c2C(=O)NCCCN2CCOCC2)cc1,0,0.46461794,4166 -272041,COc1ccccc1-c1oc2ccccc2c1C#CCO,0,0.74062544,793 -272043,COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccc(OC)cc12,0,0.6277009,1785 -272057,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.38877124,5815 -272087,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12723696,19199 -272093,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.19213559,14459 -272112,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.19458097,14294 -272113,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1,0,0.18079287,15287 -272129,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0,0.24023026,11550 -272157,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.09051456,21796 -272192,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,1,0.38722172,5857 -272217,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.18864697,14715 -272237,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.18864697,14716 -272243,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.14708464,17775 -272254,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.15528595,17126 -272256,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.22056255,12656 -272259,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.18496497,15000 -272260,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.31809244,8023 -272261,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.09051456,21797 -272272,CNC[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.29674768,8848 -272276,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15202065,17372 -272282,CNC[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14233367,18119 -272292,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1481742,17682 -272311,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09476909,21540 -272328,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.23135203,12042 -272340,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.08788571,21959 -272346,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.18864697,14717 -272366,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08442078,22137 -272412,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.1774238,15513 -272416,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.09676989,21405 -272440,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.08882384,21902 -272447,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.22131135,12603 -272472,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.07003883,22794 -272487,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.16660579,16288 -272572,CC(C)(O)[C@@H]1CC[C@@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1,0,0.33145615,7552 -272609,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1,0,0.15528595,17127 -272660,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC(O)COCc2ccccc2)CC1,0,0.25713128,10621 -272662,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccccc1C(F)(F)F,0,0.16227485,16623 -272705,CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.20479812,13658 -272713,Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1,0,0.31389898,8171 -272719,COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.3462992,7072 -272720,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.12284779,19538 -272729,COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,1,0.73811626,813 -272768,CCCc1[nH]nc2c1C(c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2,0,0.2758101,9764 -272773,CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O,0,0.097072735,21386 -272779,COc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OC,0,0.07316461,22683 -272783,CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(C)=O)cc2c1,0,0.24032567,11544 -272797,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.519043,3240 -272800,CC(OC(=O)C1CCCO1)C(=O)NC1CCCC1,0,0.16319214,16553 -272810,CCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19104302,14553 -272813,COC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.121879935,19621 -272823,Cc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.25001347,10981 -272831,CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1,0,0.0745945,22610 -272832,COc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl,0,0.21608903,12912 -272842,Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1,0,0.603205,2076 -272845,Cc1cnc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cn1,0,0.2171208,12851 -272854,CCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.38116974,6036 -272861,CCC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.15255976,17329 -272877,COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1OC,0,0.54124373,2891 -272882,Cc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1,0,0.09908845,21269 -272901,N#CC(C#N)=Cc1ccc(O)c(O)c1,0,0.55232257,2726 -272905,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,0,0.24456084,11301 -272925,CCCn1c(SCC(N)=O)nnc1C(C)C,0,0.06993976,22799 -272945,Cc1cccc(OCCc2nnc(N)s2)c1C,0,0.2639789,10295 -272968,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.26223508,10384 -272972,CCCOc1ccc(C(C)(O)CN2CCOCC2)cc1,0,0.22874987,12177 -272977,COc1ccc(F)c(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1,0,0.33743736,7360 -272983,CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1,0,0.14806446,17688 -272992,CCOc1ccccc1C1C(C#N)=C(SCC(=O)OC)NC(=O)C1C(=O)OC,0,0.5147386,3315 -272995,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(CC)c32)ccc1OCCN1CCOCC1,0,0.24293648,11395 -273013,COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.16885066,16128 -273040,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1,0,0.74877995,746 -273067,CCC(=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.10088396,21167 -273070,CCC(=O)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1,0,0.20044947,13900 -273071,CCOC(=O)c1ccccc1NC(=O)CC1SC(=NC)N(C)C1=O,0,0.18263148,15149 -273074,CC1Cc2ccccc2N1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.09523547,21504 -273093,COc1cc(-c2nc3cnccc3n2C)cc(OC)c1OC,0,0.60211504,2085 -273096,CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.29051962,9083 -273108,CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,0,0.42492348,4938 -273109,CCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.184303,15051 -273135,COc1ccc(OCC(=O)Nc2cccc(OC)c2)cc1,0,0.26155636,10418 -273138,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)ccc1C,0,0.4276165,4883 -273194,CC(NC(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.15344419,17246 -273204,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,1,0.1569084,17009 -273223,COc1ccc(OC)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.06814759,22865 -273237,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1ccncc1,0,0.07469387,22605 -273240,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.09079107,21780 -273244,CCOc1ccccc1OCC(=O)NN=C1CCCC(=O)C1,0,0.13604674,18541 -273252,O=C(NC(=S)N1CCCCC1CO)c1cccs1,0,0.22052751,12658 -273255,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1,0,0.22039706,12663 -273262,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)CC1,0,0.18847576,14729 -273272,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.19805644,14061 -273276,COc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1,0,0.12307923,19518 -273279,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.25422168,10751 -273297,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.22880417,12175 -273306,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1,0,0.15336452,17254 -273322,CCN(C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1)C1CCS(=O)(=O)C1,0,0.13283382,18777 -273327,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.077245735,22474 -273332,Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)n1,0,0.122164525,19603 -273337,COc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1,0,0.17194457,15909 -273346,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCOCC1,1,0.10175972,21106 -273359,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.32667667,7721 -273398,CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.11052447,20500 -273413,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1,0,0.09948207,21239 -273433,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccccc2Cl)cc1,0,0.18494052,15003 -273439,Cc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCC2)c1,0,0.034933545,23410 -273442,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)cc2OC)cc1,0,0.21724658,12848 -273447,CCc1ccc(NC(=O)C(C)OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1,0,0.28350785,9385 -273462,CC1CCN(C(=O)COC(=O)c2ccc(Cl)nc2)CC1,0,0.077864565,22449 -273471,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1F,0,0.20288399,13763 -273479,Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.06491823,22966 -273480,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.07520732,22579 -273485,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(Br)cc1,0,0.0975188,21361 -273496,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.1287169,19091 -273499,COc1cc(CC(=O)OCC(=O)c2ccc(F)cc2)cc(OC)c1OC,0,0.23000671,12106 -273509,COc1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.25257307,10837 -273510,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.14780648,17717 -273516,O=C(COc1ccccc1C(=O)O)Nc1cccc2ccccc12,0,0.19592628,14204 -273518,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.10300425,21020 -273519,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.13658631,18510 -273542,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1,0,0.21078797,13275 -273557,O=C(COC(=O)c1n[nH]c2ccccc12)NCCc1ccccc1,0,0.13258964,18802 -273566,Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.1441808,17984 -273567,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(C)n1,1,0.6020248,2086 -273579,Cc1cc(C)n2c(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nnc2n1,0,0.09098583,21768 -273602,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)c1C,0,0.24293084,11396 -273604,O=C(CSc1cccc[n+]1[O-])Nc1ccccc1C(F)(F)F,0,0.21177386,13209 -273606,CC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl,0,0.4605714,4230 -273643,CC(=O)Nc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.058455132,23137 -273649,CC1CCCCN1C(=O)CSc1nnc2ccccn12,0,0.096444316,21421 -273667,CCN(C(=O)COC(=O)c1cnccn1)c1cccc2ccccc12,0,0.19055773,14584 -273677,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.0838364,22166 -273681,CC(=O)N1CCN(C(=O)CSc2ncnc3sc(C)c(C)c23)CC1,0,0.21342613,13103 -273700,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.09411103,21575 -273702,Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c2ccccc2n1,0,0.16304934,16560 -273721,Cc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)o1,0,0.18142393,15257 -273735,Cc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccc(F)cc3)o2)no1,0,0.12114177,19669 -273745,CCc1nnc(NC(=O)c2oc3ccccc3c2COC(C)C)s1,0,0.500314,3549 -273746,CCOC(=O)C1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,0,0.10684187,20746 -273758,COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.12408424,19436 -273762,CCCCN(C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19661227,14154 -273791,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2oc1=O,0,0.39345837,5684 -273807,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2Cl)cc1OC,0,0.16135678,16694 -273811,COc1cc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc(OC)c1O,0,0.5989606,2127 -273836,O=C(NCc1cccnc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.09174608,21720 -273867,O=C(COC(=O)c1cccc(OC(F)F)c1)NCC1CCCO1,0,0.08932019,21869 -273882,COc1cc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1O,0,0.6484886,1553 -273891,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.13766502,18431 -273893,CC(Oc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.092547484,21676 -273902,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl,0,0.316543,8073 -273910,Cc1ccc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.28125313,9484 -273928,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.14093465,18203 -273948,CCOc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.24471205,11286 -273950,COc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1,0,0.09489282,21528 -273986,COCCCn1cnnc1SC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07118598,22755 -273992,Cc1ccc(C)c(NC(=O)CN(C)C(C)C(=O)N2CCCC2)c1,0,0.06110221,23083 -273995,C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1,0,0.05541132,23209 -274018,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccccc1,0,0.07188173,22729 -274022,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cc(Br)ccc1Br,0,0.4116048,5237 -274028,Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C,1,0.22334422,12487 -274041,CCOc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,0,0.27548692,9780 -274047,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCc2ccccc21,0,0.20182183,13835 -274055,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)o1,0,0.41560048,5143 -274063,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccccc2Br)C1=O,0,0.122656174,19556 -274073,O=C(CSC(=S)N1CCCC1)N/N=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.19467391,14286 -274079,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1,0,0.10128634,21141 -274085,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.16853814,16161 -274118,CN(C(=O)CSc1ncnc2sc3c(c12)CCCC3)C1CCS(=O)(=O)C1,0,0.19895194,14004 -274123,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CCS(=O)(=O)C1,0,0.14641942,17820 -274136,CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.06700261,22904 -274148,CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3ccccc31)C2=O,0,0.15553677,17111 -274156,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.10647163,20777 -274200,Cc1ccc(S(=O)(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1966842,14145 -274215,COc1cc(CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.13236652,18814 -274225,COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.31781206,8031 -274235,CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.66004926,1438 -274243,C=CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.297701,8813 -274244,Cc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1S(=O)(=O)N1CCOCC1,0,0.03328045,23415 -274247,COc1ccccc1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.1392617,18317 -274265,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.5630614,2579 -274266,CC(C(=O)OCC(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.061589506,23066 -274283,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC(C)CC(C)C1,0,0.093428634,21620 -274291,CC1CCCC(NC(=O)COC(=O)COc2ccc(C#N)cc2)C1C,0,0.05974201,23105 -274296,Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.24306999,11379 -274304,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0,0.26385185,10304 -274315,CCN(CC(=O)NC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.05535028,23212 -274323,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nccs1,0,0.10969744,20559 -274336,Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O,0,0.15315753,17275 -274348,O=C(CSc1ccccc1F)NC(=O)c1ccccc1Br,0,0.233807,11892 -274351,Cc1cc(NC(=O)COc2ccccc2C(N)=O)no1,0,0.08343958,22186 -274381,O=C(CSc1ccccc1F)NC(=O)c1ccc(Cl)cc1,0,0.25415528,10756 -274410,Cc1cc(C)n(CCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.08720192,21991 -274419,CCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C,0,0.32332987,7847 -274434,Cc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C,0,0.105160765,20883 -274456,O=C(COC(=O)C1CC1)NCc1ccc(Cl)cc1Cl,0,0.074271075,22624 -274457,CC(Nc1cccc(C(=O)NC2CC2)c1)c1nnc(-c2ccccc2)o1,0,0.18753713,14804 -274460,Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.11866273,19870 -274461,COc1ccccc1NCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.1134845,20271 -274478,O=C(CNc1cccc([N+](=O)[O-])c1)NC(=O)NC1CCCCC1,0,0.12981196,18993 -274489,Cc1cccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)c1,0,0.26434836,10273 -274494,CCC(C)N(C(=O)CSc1nncn1C)C1CCS(=O)(=O)C1,0,0.07543543,22567 -274495,NC(=O)c1ccsc1NC(=O)CSc1ncnc2sccc12,0,0.3394983,7284 -274504,COc1ccccc1CNC(=O)COC(=O)c1cc2ccccc2o1,0,0.11395759,20235 -274507,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.27376586,9868 -274515,COC(=O)c1ccc(CNC(=O)CCC(=O)N2CCOCC2)cc1,0,0.05862062,23133 -274519,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1,0,0.16232552,16618 -274528,CC(Oc1cccnc1[N+](=O)[O-])C(=O)N1CCc2ccccc21,0,0.30714697,8441 -274538,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1,0,0.09441214,21562 -274545,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.17914008,15411 -274560,CCCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12438956,19412 -274561,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1,0,0.261812,10407 -274572,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.08555473,22080 -274585,NC(=O)Nc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.19364077,14360 -274586,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.20351483,13729 -274594,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1,0,0.5427345,2876 -274595,O=C(COc1ccc(-c2nnco2)cc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.18165275,15232 -274617,O=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)N1CCOCC1,0,0.07754944,22460 -274624,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.06732817,22896 -274641,CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccccc1Cl)C2=O,0,0.08636279,22037 -274648,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1,0,0.163793,16503 -274664,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccccc1Cl)C2=O,0,0.07029514,22787 -274681,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.0610199,23085 -274688,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(OC(F)F)cc1)C2=O,0,0.08013228,22339 -274708,Cc1ccc(NC(=O)C(C)OC(=O)CSc2ccccc2)cc1,0,0.19722216,14105 -274713,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCOCC2)cc1,0,0.13253672,18805 -274717,COC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.0723712,22706 -274738,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCO2,0,0.1491987,17582 -274748,Cc1cccc(N2N=C(C(=O)N3Cc4ccccc4CC3C(N)=O)CCC2=O)c1,0,0.115214385,20124 -274750,NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.24323823,11366 -274756,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CCCC1,0,0.18242715,15165 -274761,O=C(CNC(=O)c1ccc(Cl)cc1)OCN1C(=O)c2ccccc2C1=O,0,0.14320222,18048 -274762,NC(=O)c1ccccc1NC(=O)COC(=O)CSCc1cccc(Cl)c1,0,0.12420437,19425 -274769,Cc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1N,0,0.059370466,23118 -274774,CC1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc2S1,0,0.24177918,11454 -274780,CCCCN(C(=O)c1cnccn1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.119768545,19762 -274781,O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCc2ccccc21,0,0.24769883,11117 -274795,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccs1,0,0.24056998,11530 -274801,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.21265362,13148 -274807,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.17270988,15859 -274813,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.26405528,10290 -274817,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccco1,0,0.059611768,23110 -274841,Cc1cccc(N2N=C(C(=O)OCC(=O)c3ccccc3)CCC2=O)c1,0,0.14965735,17556 -274876,O=C(O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.10879472,20613 -274903,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(Cl)o3)C2)cc1,0,0.51424444,3319 -274908,O=C(CN1C(=O)CNC1=O)Nc1cc(Cl)cc(Cl)c1,0,0.13091482,18922 -274913,Cc1cc(C)n2nc(SC(C)C(=O)Nc3ccccc3F)nc2n1,0,0.10707611,20735 -274927,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)c1ccc(Br)o1,0,0.13283378,18778 -274937,O=C(O)COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1,1,0.74936104,743 -274950,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15750475,16967 -274963,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.17114982,15954 -274969,CCc1cccc(C)c1NC(=O)COC(=O)CSCc1ccccc1,0,0.115735,20086 -274983,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.12175047,19628 -274991,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccco1,0,0.072031476,22717 -274995,O=C(CCC(=O)c1cccs1)NNC(=O)c1cc(Cl)ccc1Cl,0,0.23145832,12034 -274997,CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccccn1,0,0.24577317,11226 -275021,Cn1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.07394855,22640 -275028,Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2F)c(=O)n(C)c1=O,0,0.11647347,20031 -275034,COc1ccc(CCNC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.15424864,17196 -275041,CC(NC(=O)COC(=O)COc1ccc(Cl)cc1)c1ccccc1,0,0.1093705,20574 -275049,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OCC)c1OCC,0,0.52816206,3093 -275076,Cc1ccc2nc(COC(=O)c3cnccn3)cc(=O)n2c1,0,0.1855106,14952 -275077,CC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)CC1,0,0.073589236,22659 -275080,COC(=O)Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.09278451,21665 -275084,O=C(COC(=O)c1ccc(F)cc1)NCC1COc2ccccc2O1,0,0.15933408,16825 -275085,O=C(NCCc1ccco1)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.31428036,8156 -275101,COc1ccccc1CN(C)C(=O)COC(=O)c1c(C)noc1C,0,0.12526149,19345 -275129,CCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CCCC1,0,0.09771822,21350 -275143,O=C1CN(S(=O)(=O)c2cc(Br)ccc2Br)CCN1,0,0.19042163,14591 -275166,CCCCOc1ccc(C(=O)NCC(=O)NNC(=O)c2ccco2)cc1,0,0.11462384,20183 -275174,CC1CN(C(C)C(=O)NNC(=O)c2ccc(F)cc2)CC(C)O1,0,0.066000804,22940 -275175,O=C(CCc1ccccc1)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.1129407,20303 -275184,COc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCC2)c1,0,0.035985798,23406 -275186,CC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c(c1)OCO2,0,0.09146639,21736 -275188,O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(F)c(Cl)c1,0,0.2340533,11878 -275189,Cc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.08806742,21946 -275205,O=C(NCc1cccs1)C1CC(=O)N(Cc2ccccc2)C1,0,0.14766736,17731 -275207,CC(=O)NC(CC(=O)NNC(=O)COc1c(C)cccc1C)c1ccccc1,0,0.09988129,21215 -275215,CCc1nc2ccccc2n1CC(=O)NC1CCS(=O)(=O)C1,0,0.06261889,23034 -275242,CN(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.14764751,17734 -275245,Cc1cccc(OCCCC(=O)NNC(=O)c2cccc(N(C)C)c2)c1,0,0.09602996,21454 -275274,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccnc1Cl,0,0.2124957,13164 -275290,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.090452366,21801 -275322,CSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06769373,22883 -275324,O=C(COC(=O)COc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.09760698,21356 -275344,CC(=O)c1cccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c1,0,0.08605105,22055 -275353,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.06812417,22867 -275357,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1ccc2c(c1)OCO2,0,0.08645109,22034 -275361,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1291649,19049 -275365,Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)ccc12,0,0.34715244,7043 -275371,CC(C)n1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.18534762,14962 -275394,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(=O)[nH]c1=O,0,0.1740173,15763 -275399,CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.0984857,21299 -275406,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.11127914,20433 -275461,COc1ccc(Br)cc1CN(C)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.121684454,19631 -275472,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(F)c1,0,0.18816593,14757 -275477,COc1ccc(COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1F,0,0.1402791,18245 -275493,O=C(CSc1nnc(C2CC2)n1C1CC1)c1cccs1,0,0.19273108,14423 -275534,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O,0,0.11192076,20388 -275548,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.12506105,19357 -275550,COc1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1,0,0.2296032,12131 -275561,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.06067096,23092 -275562,CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.10178175,21105 -275573,COc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,0,0.30197093,8637 -275580,CCC(C)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.1540891,17207 -275589,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1,0,0.11908759,19825 -275605,Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.113591254,20266 -275612,CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O,0,0.40940467,5282 -275620,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c1C,0,0.13158129,18864 -275621,COCc1c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)oc2ccccc12,0,0.44296893,4592 -275627,COCCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C,0,0.25309193,10805 -275633,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1,0,0.50375473,3491 -275653,Cc1cccc(NC(=O)CNC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C,1,0.83441937,266 -275665,CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O,0,0.11905794,19832 -275668,Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2ccc3ccccc3c2)c1,0,0.3891797,5806 -275680,N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,0,0.08309202,22203 -275686,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.1027337,21037 -275689,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1,0,0.08661739,22024 -275698,CCOc1ccc(/C(CCC(=O)O)=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.3341798,7465 -275707,COc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCOCC1,0,0.12865816,19094 -275726,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(=O)[nH]c1=O,0,0.4425345,4599 -275728,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.10333859,21003 -275742,CCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1,0,0.17457844,15720 -275772,Cc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1,0,0.24088162,11507 -275775,CCOC(=O)Nc1ccc2c(COC(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)C(C)O)cc(=O)oc2c1,0,0.23709859,11709 -275802,CC(C)c1nc(SCC(=O)Nc2cccc3ccccc23)n[nH]1,0,0.24116741,11485 -275806,COc1cc2nc(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)[nH]c(=O)c2cc1OC,0,0.33061177,7584 -275808,COc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C(C)C)cc1,0,0.07708307,22485 -275816,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F,0,0.21280755,13140 -275835,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Cl)cc1Cl,0,0.15723848,16989 -275869,COc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.1011076,21152 -275875,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.13190727,18846 -275876,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.1396324,18293 -275889,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccco1,0,0.25450575,10739 -275898,O=C(COC(=O)COc1cccc(Br)c1)NCc1ccc2c(c1)OCO2,0,0.10989523,20549 -275905,O=C(COC(=O)C1CC1)NCCc1ccccc1,0,0.050343182,23297 -275911,Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.080823384,22309 -275920,CC(NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.077518985,22465 -275933,O=C(CSc1nccc(=O)[nH]1)Nc1ccc2ccccc2c1,0,0.22839245,12195 -275961,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.2710766,9992 -275969,O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14796023,17699 -275971,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)C2CCCCC2)C(C)C)cc1,0,0.06998368,22795 -275984,O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccnc1)c1ccco1,0,0.19217177,14458 -275989,O=C(CSc1nccc(=O)[nH]1)NC1CCCCCC1,0,0.083964825,22162 -275990,COc1cc(C(=O)COC(=O)c2ccco2)cc(OC)c1OC,0,0.26295844,10344 -275992,Cn1c(N)c(C(=O)CSc2nnc(N)s2)c(=O)n(C)c1=O,0,0.12623797,19272 -276005,Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)c(C)o1,0,0.14574562,17873 -276007,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC,0,0.114923984,20155 -276022,COc1ccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.09378498,21598 -276074,O=C(COC(=O)Cc1c(F)cccc1Cl)NCc1ccc2c(c1)OCO2,0,0.07619428,22519 -276079,CCC1CCCCN1C(=S)NC(=O)c1ccco1,0,0.20677404,13544 -276100,CC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1,0,0.164012,16484 -276106,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.09626118,21442 -276127,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.20580517,13604 -276151,CSc1ncccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.08615088,22050 -276153,O=C(Cc1ccc(Br)cc1)OCC(=O)N1CCCCCC1,0,0.09459998,21551 -276207,CCc1ccc(OCC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.13126814,18892 -276243,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OCc2ccccc2)CC1,0,0.22817028,12204 -276254,CCc1cccc(C)c1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.05705119,23169 -276274,CCCc1nc2ccccc2c(C(=O)OCC(=O)NC2CC2)c1CC,0,0.22714722,12263 -276287,COc1ccc(CCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.15939778,16819 -276291,COc1ccc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1,0,0.3448539,7122 -276305,CCCCN(C(=O)C1COc2ccccc2O1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.110157326,20535 -276307,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1,0,0.13673656,18499 -276313,CCN(C(=O)CN1C(=O)CN(C)C1=O)c1cccc2ccccc12,0,0.18871036,14709 -276316,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(Cl)s2)C1=O,0,0.11867441,19868 -276328,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(F)cc1F,0,0.116259106,20048 -276341,NC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,0,0.45061353,4420 -276345,COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC,0,0.21291873,13135 -276363,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.056582194,23181 -276384,O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1,0,0.17631996,15582 -276387,Cc1ccc(SCC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.15301609,17290 -276392,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.123555444,19482 -276394,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2c(C)nn(C)c2C)c1C,0,0.098419376,21304 -276406,O=C(CCNC(=O)c1ccccc1)NNC(=O)COc1ccccc1Cl,0,0.087889224,21958 -276409,CCN(CC)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.21815138,12800 -276421,COc1ccc(CNC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.07275958,22692 -276436,O=C(COC(=O)C1COc2ccccc2O1)NC1CCCCC1,0,0.089975245,21836 -276444,Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.18478629,15015 -276450,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccc2C)c2ccccc2)cc1,0,0.48719516,3762 -276451,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.061485786,23070 -276465,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.16171908,16664 -276475,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.24640648,11195 -276484,COc1ccccc1CCC(=O)NNC(=O)c1cccs1,0,0.103007905,21018 -276499,CN(Cc1ccco1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.077954106,22445 -276543,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O,0,0.11596567,20071 -276548,O=C(CNC(=O)c1ccco1)OCc1ccccc1Cl,0,0.08947416,21861 -276551,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1,0,0.15221056,17354 -276554,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1CCCC1,0,0.16987215,16054 -276555,COc1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc(OC)c1OC,0,0.07559552,22556 -276557,Cn1c(N)c(C(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.22258522,12523 -276558,O=C(COC(=O)c1c(F)cccc1F)NCc1cccs1,0,0.10986546,20552 -276565,O=C(COc1ccccc1F)NNC(=O)c1cc(Br)ccc1Cl,0,0.18695067,14853 -276577,COCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.13836606,18381 -276589,COc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.41538262,5151 -276625,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.28846115,9176 -276626,O=C(COc1cc(F)ccc1[N+](=O)[O-])NCC1CCCO1,0,0.11771822,19943 -276638,Cc1ccccc1SCC(=O)OCC(=O)NCc1ccccc1,0,0.107308805,20715 -276648,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)cc1,0,0.096288666,21437 -276654,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1,0,0.10676532,20751 -276659,CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O,0,0.266831,10173 -276666,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)COc1ccccc1F,0,0.056687873,23176 -276680,CC1CCCCC1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.09771764,21351 -276682,CC(C)CN(C(=O)CN(C)CC(=O)Nc1ccccc1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11362061,20263 -276738,C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,0,0.15288691,17301 -276774,O=C(O)c1ccccc1,0,0.09466583,21546 -276823,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.14601617,17854 -276830,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.23375855,11894 -276831,CC[C@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.15166092,17396 -276844,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.2918823,9031 -276845,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCCC1CCCC1,0,0.28063998,9515 -276848,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.45658818,4297 -276851,CC(C)[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.57167226,2487 -276878,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(SC)nc(N)nc21)C(=O)OCC,0,0.1409957,18199 -276894,O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12,0,0.72044325,952 -276909,COc1ccc(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC,0,0.3828928,5990 -276938,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21,0,0.12763073,19170 -276988,COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O,0,0.5367133,2970 -276989,COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1,0,0.6515103,1519 -276991,CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.108561926,20632 -276993,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,0,0.19110626,14548 -276995,CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.2183659,12789 -277004,CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.46227223,4199 -277009,CCc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.68737715,1221 -277011,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(O)c3)n2)cc1OC,0,0.34669676,7056 -277023,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.5361754,2978 -277054,Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccccc1,0,0.5906191,2233 -277060,CCCNCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.097318634,21375 -277067,COc1ccc(C(CNS(=O)(=O)c2cccc(F)c2)N2CCCC2)cc1,0,0.18151453,15247 -277068,CN(C)C(CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccco1,0,0.4109202,5252 -277077,O=C(CCN1CCOCC1)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.26788625,10131 -277080,O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.077080935,22486 -277088,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0,0.21712835,12850 -277114,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,0.28121948,9486 -277115,CCCCNC(C)Cc1ccccc1,0,0.2480938,11091 -277136,CCCCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1,0,0.10411541,20954 -277155,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.119010806,19836 -277190,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1,0,0.14340556,18035 -277211,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.32595026,7756 -277213,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.11038196,20516 -277237,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.18344022,15091 -277256,CCNC(=O)N(C)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12,0,0.085578196,22079 -277286,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1,0,0.14798738,17695 -277294,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.108312175,20647 -277297,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.16200754,16641 -277319,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.111746214,20399 -277321,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1385249,18368 -277326,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1531534,17276 -277327,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1,0,0.11950024,19785 -277344,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.24844882,11072 -277392,O=C1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccccn2)CS1,0,0.20932126,13368 -277396,CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N,0,0.19079958,14567 -277409,COc1ccc2occ(NC(C)=O)c2c1,0,0.20463164,13667 -277410,CCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12694807,19216 -277413,Cc1ccc(C(=O)NCC(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.07629684,22517 -277442,Fc1ccc(-n2cnnn2)c(F)c1,0,0.1991717,13989 -277448,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1,0,0.4370682,4703 -277470,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.059075948,23125 -277508,CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N,0,0.2000535,13928 -277532,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccco1,0,0.07235627,22707 -277543,COC(=O)c1cc(/C=C/c2ccccc2)on1,0,0.7715444,584 -277581,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,1,0.3080737,8403 -277587,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.23349993,11912 -277594,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22391762,12449 -277595,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17938004,15396 -277596,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)c(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.32898054,7639 -277600,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.15706591,17000 -277606,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.33772838,7343 -277612,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.3223597,7893 -277614,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.23825176,11656 -277619,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.13132702,18887 -277640,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.12922305,19046 -277649,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1,0,0.3343338,7457 -277651,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.14899842,17605 -277672,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.09365432,21604 -277684,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.10104677,21155 -277700,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1ccco1,0,0.22024378,12675 -277714,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.29366875,8952 -277746,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)[C@]2(C)O,0,0.7210135,941 -277747,C[C@]1(O)CCC2C3CC[C@H]4C[C@@H](OC(=O)CNC(=O)CN)CC[C@]4(C)C3CC[C@@]21C,0,0.15751767,16965 -277771,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1,0,0.41899547,5072 -277783,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.15080705,17465 -277797,Cc1ccc(-c2nn[nH]n2)o1,0,0.105911344,20824 -277799,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)c1,0,0.18589808,14927 -277836,CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.5627396,2585 -277840,CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,0,0.14963786,17560 -277841,Cn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2C)n(C)c1=O,0,0.15284424,17307 -277851,CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1,0,0.196117,14186 -277880,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CCC2=O,0,0.36895904,6385 -277904,C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](O)C[C@]34C)C1CC[C@@H]2O,0,0.4109745,5251 -277912,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.08723941,21990 -277924,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.13334933,18739 -277937,COc1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(C3CCCC3)CC2)cc1,0,0.31666678,8069 -277941,COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O,0,0.2177212,12822 -277968,CC(C)C(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.11425027,20212 -277984,CC(C)c1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.32617775,7741 -277989,C=CCn1c(NCc2ccccc2)nc2ccccc21,0,0.28469416,9329 -278077,CCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1,0,0.3163164,8080 -278079,Cc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1,0,0.1359667,18551 -278082,COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.27954993,9575 -278091,Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccco1,0,0.7500982,738 -278102,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.18720646,14830 -278121,CCOc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.18537882,14961 -278123,COc1cccc(-c2nnn(CCC(=O)O)n2)c1,0,0.112587616,20332 -278129,CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1,0,0.7639972,639 -278140,CC(C)c1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1,1,0.3415977,7220 -278158,COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.2823757,9423 -278160,COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1C,0,0.13619079,18535 -278164,CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1,0,0.32099372,7938 -278179,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1,0,0.61997527,1872 -278180,CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N,0,0.14541256,17891 -278226,O=C(NCc1ccco1)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.19204772,14469 -278232,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O,0,0.26315162,10333 -278241,COc1ccccc1C(=O)Nc1nnn(C)n1,0,0.14078312,18209 -278261,Nn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.08203311,22254 -278262,Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCOCC3)cc2c1,0,0.22396241,12444 -278297,CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1,0,0.29481265,8913 -278311,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1F)c1ccco1,0,0.295314,8897 -278331,Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.29058653,9078 -278335,CCOc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.09405958,21578 -278355,Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O,0,0.12580739,19302 -278372,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,0,0.9217657,42 -278374,Cn1nnnc1SCc1ccccc1F,0,0.1447813,17936 -278382,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCN1CCOCC1,0,0.19122007,14538 -278383,O=C(N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.26713914,10158 -278384,COc1ccccc1-n1c(C)nnc1SCC(N)=O,0,0.081775986,22267 -278413,COC(=O)CSc1nc2cc(OC)ccc2cc1C#N,0,0.55699795,2656 -278432,C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,0,0.19303158,14402 -278437,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,1,0.7622487,648 -278471,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0,0.15645805,17038 -278477,C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.16925894,16096 -278492,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0,0.29242384,9008 -278495,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.32539725,7784 -278504,COCCc1ccc(OCC(O)CNC(C)C)cc1,0,0.14890656,17615 -278547,COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.27900487,9607 -278560,CC1(C)N(O)C2CCCCC2N1O,0,0.2569705,10627 -278567,CCOc1ccc(N2C(=O)CC(N)C2=O)cc1,1,0.20595002,13597 -278578,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1,0,0.19447888,14303 -278588,C=C(C)c1ccc(C(C)(C)NC(=O)N2CCN(C)CC2)cc1,0,0.14258862,18091 -278590,CCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.20725262,13511 -278597,CCOC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.18025346,15331 -278620,COC(=O)C(c1ccccc1)N1CCCCCC1,0,0.20325479,13737 -278622,CN(C)Cc1c(O)ccc2[nH]cnc12,0,0.26646793,10186 -278646,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0,0.16275358,16579 -278649,[O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2,1,0.45990056,4245 -278661,O=C(OCC(O)C(O)COC(=O)c1ccccc1)c1ccccc1,0,0.22902383,12162 -278665,COc1cc2c(C)nc(C)c(C#N)c2cc1OC,0,0.63709205,1682 -278684,CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1,0,0.26890662,10088 -278688,CC1=C(C#N)C(=O)OC(C)(C)C1,0,0.2697676,10051 -278698,N#CC12CCCCC1CC1CCCCC1(C#N)N2CCO,0,0.30547178,8514 -278703,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.3701703,6347 -278723,CCC1(CC)C(=O)NC(=O)NC1=Nc1cccc(OC)c1,0,0.27809495,9643 -278739,Cc1nnc(N)nc1C,0,0.14495972,17927 -278750,CCOC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.2152718,12967 -278755,COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.2243295,12425 -278776,CCC1(CC)C(=O)N=C2c3ccccc3C(=O)N21,0,0.2843218,9339 -278778,N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2,0,0.6782752,1296 -278781,OCCN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2,0,0.17517436,15668 -278790,N#CC1(c2ccccc2)CCC(=NO)CC1,0,0.28150877,9470 -278823,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)o1,0,0.4354671,4732 -278844,C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.51316786,3336 -278853,CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21,1,0.48312652,3832 -278860,CCOC(=O)c1[nH]c2ccc(F)cc2c1N=C(C)N(CC)CC,0,0.31172407,8255 -278869,CC(=O)n1cc(C2C(=O)CCCC2=O)c2ccccc21,0,0.18797559,14770 -278873,CCOc1ccc(Br)c(C2(O)CC(C)N(C)CC2C)c1,0,0.2780227,9646 -278881,COc1ccc(OC)c(N=C(C)C2=C(O)COC2=O)c1,0,0.3838145,5958 -278893,Nc1ncnc2c1CCC2,0,0.22270525,12518 -278902,CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1,0,0.25924248,10526 -278956,Cc1cc(C)c(C#N)c(SCC(=O)NC2CC2)n1,0,0.19582151,14213 -278968,CC(=O)OC12CC3CC(C1)C(=NO)C(C3)C2,0,0.18378861,15074 -278974,C=CCn1c(=S)[nH]c2ccccc2c1=O,0,0.21218164,13192 -278979,COC(=O)CSc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.2623796,10376 -278986,CN/S(=N/S(=O)(=O)c1ccccc1)c1ccc(C)cc1,0,0.3150232,8128 -279001,CSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N,0,0.22249934,12529 -279005,CCOC(=O)COc1ccc2nsnc2c1,0,0.23595129,11774 -279020,CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1,0,0.32372186,7837 -279024,CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.14878839,17629 -279117,N#CC(C#SN)=C1CCCCC1,0,0.28596863,9275 -279134,CC(N)C12CC3CC(C1)CC(C(C)N)(C3)C2,0,0.27197906,9957 -279135,CCCC1=[N+](CC)CCn2c(C)ccc21,0,0.22313622,12498 -279136,CCO/C=C1/C(=O)N(CC)c2ccccc21,0,0.3819878,6012 -279145,COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.2628487,10351 -279154,CCCc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.32122624,7933 -279157,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1,0,0.103924535,20962 -279166,CCOC(=O)NC(Nc1nnc(C)s1)(C(=O)OCC)C(F)(F)F,0,0.10671668,20755 -279172,COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.3489876,6979 -279190,CC1CN(O)C2CCc3nonc3C12O,0,0.17849405,15448 -279198,COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3,0,0.45297834,4373 -279207,NCC12CC3CC(C1)CC(CN)(C3)C2,0,0.21524824,12969 -279214,CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C,0,0.5909542,2229 -279220,CN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.28183797,9449 -279228,CSc1nc(N2CCOCC2)c2ccccc2n1,0,0.3172535,8046 -279231,CCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21,0,0.747151,758 -279286,Cn1c(/N=C/c2cc(Cl)ccc2O)nc2ccccc21,0,0.76300156,645 -279289,CCOc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1,0,0.5108144,3372 -279300,CC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1,0,0.15025428,17508 -279307,COCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C,0,0.35582307,6787 -279316,CCOCCN1CCC(OC(C)=O)C(C)C1,0,0.16219305,16628 -279317,COc1ccccc1N1CCN(CCOc2c(OC)cccc2OC)CC1,0,0.36884812,6392 -279336,CNC(=O)c1cc2cc(OC)ccc2oc1=N,0,0.34776863,7020 -279350,Cc1nc2c(F)c(F)c(C(F)(F)F)c(F)c2[nH]1,0,0.5919157,2213 -279355,C=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1,0,0.29893336,8775 -279368,CC(C)c1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.4448371,4553 -279374,COC(=O)c1ccccc1OCc1cccc(C)n1,0,0.25349018,10788 -279379,COc1ccc(C(=O)C2CCCCC2=O)cc1,0,0.1429098,18068 -279422,COc1c(O)ccc2cnn(-c3ccccc3C)c(=O)c12,0,0.6084448,2002 -279496,COc1ccccc1N1CCN(CCCCOc2ccc(F)cc2)CC1,0,0.4748637,3977 -279498,CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1,0,0.34259135,7185 -279524,[N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.19071959,14574 -279531,CCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.3480064,7015 -279545,COCCN(C(=O)Nc1ccccc1)c1ccccc1C,0,0.18852122,14724 -279588,CN1C(=S)SC(C)(C)C1(C)NO,0,0.35313442,6857 -279605,CC(=O)N=C(N)Sc1nc2ccccc2[nH]1,0,0.1805612,15305 -279668,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(Br)c23)CO1,0,0.6744052,1321 -279721,Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1,1,0.89125824,88 -279722,COc1cc(C(=O)NCC(=O)n2nc(C)cc2C)cc(OC)c1OC,0,0.16171539,16665 -279743,C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12,0,0.13590364,18558 -279759,COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1,1,0.9204682,43 -279780,CC(C)(C)NC(=O)Cn1ccc(=N)c2ccccc21,0,0.24083105,11511 -279797,CC1(C)C2CCC1(C)C(OC(=O)CC(=O)O)C2,0,0.1579463,16936 -279826,CCc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.1708253,15973 -279827,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1,0,0.9227241,40 -279864,CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.22501048,12386 -279886,CCCCn1c2c(c(=N)c3c1CCC3)CCC2,0,0.39211702,5726 -279907,CCCC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,0,0.23196313,12001 -279925,Cc1[nH]c2ccccc2c1CCO,0,0.25108317,10928 -279942,CCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.14356683,18026 -279961,OC(CN1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.438538,4673 -279962,COC(=O)Cn1cc(C(=O)OC)cc(Br)c1=O,0,0.14472786,17939 -280021,CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.1614013,16689 -280035,CCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.20411706,13701 -280037,COC(=O)c1cc(=O)n2c(-c3ccc(OC)cc3)csc2n1,0,0.34647056,7067 -280056,COc1cc(C(=O)OCCN2CCCCC2)ccc1O,0,0.20564342,13616 -280063,CC1C[C@@]2(NC(=O)NC2=O)C(C)CN1C,0,0.18533897,14964 -280069,CCc1cc2c(N[C@@H](C)C(=O)O)ncnc2s1,0,0.22470695,12403 -280083,COc1cccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.21776529,12819 -280094,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.52183485,3201 -280131,CC/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1,0,0.47241986,4011 -280137,CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21,0,0.60866654,1998 -280147,Cc1ccc(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)cc1,0,0.11251281,20338 -280150,C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.47158644,4029 -280158,Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C,0,0.5393472,2932 -280205,CCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21,0,0.17394961,15766 -280215,c1ccc(-c2n[nH]c3c2CCC3)cc1,0,0.25978753,10508 -280262,Cc1nn(C)cc1/C=N/O,0,0.19888514,14011 -280263,Cc1ccc(C(=O)/C=C/Nc2ccccn2)cc1,0,0.51789844,3265 -280264,Cc1cccn2cc(-c3ccccc3)nc12,0,0.42517623,4932 -280274,CCOC(=O)C(Oc1ccc(=O)[nH]n1)C(C)=O,0,0.1060455,20808 -280292,CCC(NC(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F,0,0.2196959,12706 -280298,O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C=NCCCn1ccnc1,0,0.117577694,19951 -280318,CCCCOc1cccc(-c2nnc(N)s2)c1,0,0.22959028,12132 -280344,N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1,0,0.37876743,6101 -280379,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc2)nn1,0,0.28078535,9508 -280405,C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.49992907,3559 -280436,CCCCC(=O)NC(Nc1ccc(C)cn1)(C(=O)OCC)C(F)(F)F,0,0.1402153,18254 -280454,Cc1cc(C)cc(CC2CC(=O)N(c3cc(C)on3)C2=O)c1,0,0.27603036,9753 -280457,O=C(C/C(=N/O)c1ccccc1O)C(F)F,0,0.19175155,14492 -280465,CCN(Cc1ccccc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.11295742,20300 -280480,C/C=C/c1ccccc1OCc1ccc(C(=O)O)o1,0,0.44654906,4510 -280481,COc1ccc(OC(=O)c2cc3ccccc3o2)cc1,0,0.39906842,5545 -280483,COc1ccc(CC(=O)NCc2ccccn2)cc1OC,0,0.1395949,18294 -280500,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccc(Br)c1,0,0.5217989,3202 -280523,Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)c1,0,0.34776062,7021 -280582,COc1ccc(CSc2nnc(C)n2N)cc1Br,0,0.18973924,14641 -280585,COc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1,1,0.7617979,654 -280605,COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1,0,0.29244635,9006 -280609,OCCOCC#CCN1CCOCC1,0,0.1879293,14774 -280613,Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.22716787,12259 -280620,COc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.49207065,3676 -280639,CCOC(=O)CN/C(C)=C(/C#N)C(N)=O,0,0.081307314,22296 -280660,COc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.4152928,5154 -280662,COC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1,0,0.22383739,12455 -280716,CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1,0,0.6763575,1313 -280718,Cc1ccc2c(C(=O)CN3CCSCC3)c(C)[nH]c2c1,0,0.44845355,4458 -280719,CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1,0,0.63431907,1714 -280725,CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.22026724,12671 -280734,O=C(Nc1ncccc1Cl)c1cccc(F)c1,0,0.21931356,12737 -280759,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.44645724,4515 -280771,CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1,0,0.7022597,1100 -280772,CCOc1cccc(NC(=O)C2CC(=O)NC(=Nc3ccccc3)S2)c1,0,0.30813396,8401 -280776,C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1,0,0.3134147,8190 -280778,CC(C)Cc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.39486808,5650 -280787,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(C)c(C)c3)c12,0,0.44763651,4479 -280791,CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.09149367,21734 -280814,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1,0,0.33553115,7423 -280822,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.7357128,828 -280825,COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1,0,0.21265654,13146 -280837,COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12,0,0.8908906,92 -280843,Cn1ncc2c(Nc3ccccc3Br)ncnc21,0,0.41714698,5111 -280847,COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.555697,2673 -280853,C(=N/n1cnnc1)\c1ccccn1,0,0.14810632,17686 -280876,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1,0,0.25756502,10602 -280905,CCOc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.43883535,4664 -280940,Cc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1,0,0.20227775,13804 -280947,CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1,0,0.874713,122 -280953,CCOC(=O)Cc1[nH]nc2c1C(c1cc(OC)ccc1OC)C(C#N)=C(N)O2,0,0.35150754,6912 -280961,CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.54374677,2855 -280963,C(=N/n1cnnc1)\c1cccnc1,0,0.1384252,18374 -280973,CC(C)Cc1ccc(/C(=N/O)C(=O)O)s1,0,0.18247025,15161 -280974,CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1,0,0.19035184,14598 -280983,Cc1ccc(Cl)c(OCC(O)CN(CCO)CCO)c1,0,0.27486885,9806 -280993,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1OC,0,0.114774205,20170 -281014,CN(C)C=Nc1nonc1N,0,0.32441512,7813 -281018,O=C(Nc1c(Cl)cccc1Cl)C1CCC1,0,0.25001436,10980 -281022,COc1ccc(Cn2ccnc2)cc1Br,0,0.24449934,11304 -281024,O=C(CCN(CCO)Cc1ccccc1)Nc1ccc(Br)cc1,0,0.3199985,7962 -281037,CCOC(=O)c1ccc(CSc2ncn[nH]2)o1,0,0.18902324,14685 -281038,CCOC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.25741386,10607 -281050,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccccc1,0,0.21483369,12987 -281066,CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,0,0.34967905,6964 -281071,Cc1ccc(CC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.23835206,11651 -281073,COc1cc(OC)cc(C(=O)N2CCC(N3CCCCCC3)CC2)c1,0,0.1545565,17173 -281080,CNS(=O)(=O)c1cccc2nsnc12,0,0.24341568,11354 -281087,CC(C)N=C(NC#N)SCC(=O)NC(C)(C)C,0,0.27281412,9914 -281097,CCCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.23157796,12025 -281122,CCCCn1c(=N)n(CC(O)COc2ccc(C)cc2)c2ccccc21,0,0.5340731,3004 -281125,CC(CN1CCCCC1)OC(=O)c1ccccc1Cl,0,0.23210132,11990 -281126,CC(CN1CCOCC1)OC(=O)c1ccccc1Br,0,0.18709138,14842 -281159,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccccc1,0,0.70346755,1087 -281165,CCCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.82023555,335 -281173,C=CCN=C(C)C1=C(O)CCC1=O,0,0.15176816,17386 -281233,Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br,0,0.09785237,21337 -281239,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.08012672,22341 -281271,COc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.31013447,8324 -281276,COC(=O)c1cccc(CSc2nnc(C)s2)c1,0,0.10467468,20918 -281298,Cc1nnc(C)n1/N=C/c1cccn1C,0,0.1587766,16869 -281305,O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1,1,0.1568054,17015 -281308,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccncc1,0,0.27020746,10041 -281309,O=C(COc1ccccc1)OC1CN2CCC1CC2,0,0.11912492,19820 -281312,Cc1noc(COc2ccccc2OCC(O)CNC(C)(C)C)n1,0,0.17298755,15844 -281333,Clc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.57836396,2383 -281334,COCCNc1oc(-c2ccc(F)cc2)nc1C#N,0,0.3609382,6634 -281353,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12,0,0.27613494,9748 -281372,CCCn1c2c(c(O)c(C(=O)NC)c1=O)CCCC2,0,0.17735973,15519 -281375,CNc1oc(-c2cccs2)nc1C#N,0,0.28154704,9466 -281378,Cc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)c(C)c1,0,0.60413665,2058 -281390,COC(=O)CCCc1nc2ccccc2s1,0,0.21915586,12749 -281399,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ncc(Br)cc1Br,0,0.18454319,15033 -281412,COc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.691615,1180 -281427,CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.29868197,8781 -281428,Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C,0,0.40468162,5398 -281433,CCOc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1,0,0.45644855,4302 -281434,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1,0,0.3889572,5809 -281438,CCCCC(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(=O)O,0,0.12683359,19220 -281440,COC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1,0,0.11200667,20378 -281450,Cc1nc(SCC(N)=O)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.16825189,16178 -281457,CCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1,0,0.42355165,4969 -281459,COc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1,0,0.106123954,20802 -281463,CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C,0,0.19596866,14196 -281473,Cc1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.7206542,947 -281479,COC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1,0,0.19596143,14197 -281495,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)cnn1-c1ccccc1,0,0.115571134,20106 -281505,C=CCNc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.32923007,7632 -281519,Cc1ccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c(C)c1,0,0.38594595,5888 -281520,COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.10411501,20955 -281551,CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12,0,0.4184995,5081 -281552,N#Cc1nc(COc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.5869783,2279 -281561,COc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2,0,0.58356965,2329 -281585,COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1,0,0.2711385,9988 -281596,CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1,0,0.42855808,4860 -281603,Cn1c(=O)c2c(nc(SCCCO)n2Cc2ccccc2Cl)n(C)c1=O,0,0.30718973,8438 -281614,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.2659619,10212 -281615,CC(=O)c1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.20307831,13749 -281622,COc1ccccc1C1/C(=C(/O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN(C)C,0,0.11701196,19997 -281630,Cc1cccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccccc2)c1,0,0.20778492,13476 -281657,CCSc1nnc(N(CCC#N)CCC#N)s1,0,0.11557072,20107 -281699,CSc1nnc(N(CCC#N)CCC#N)s1,0,0.13127938,18891 -281702,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.07292894,22685 -281719,O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1,0,0.46825284,4103 -281736,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccc(C)o1,0,0.13442276,18662 -281770,Cc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.038593818,23393 -281775,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1OC,0,0.053630184,23239 -281780,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2ccco2)cc1,0,0.18286352,15125 -281793,Oc1ccc(Br)cc1CNn1cnnc1,0,0.17233859,15888 -281795,Cc1ccc(OCC(=O)NCC(=O)n2nc(C)cc2C)cc1,0,0.07722242,22478 -281798,N/C(=N\S(=O)(=O)c1ccc(Cl)s1)c1ccccc1,0,0.2980474,8800 -281801,CCCC1Cc2c(sc3ncnc(N)c23)CO1,0,0.33891958,7306 -281811,Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N,0,0.36869884,6396 -281814,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OCC,0,0.53272194,3020 -281846,COc1ccc2nc(SCC(=O)O)nc(C)c2c1,0,0.2494729,11006 -281876,CCOC(=O)CNc1nc(-c2ccncc2)nc2ccccc12,0,0.47368228,3993 -281878,Cc1cc2n(n1)SC(Nc1ccccc1)N2,0,0.19000699,14626 -281883,CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.32484615,7802 -281911,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(OC(C)=O)c(OC)c1,0,0.22942546,12142 -281931,CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.1627142,16585 -281956,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2)cc1,0,0.26964283,10055 -281960,CCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.27781862,9658 -281982,Nc1nc(-c2ccccc2Br)cs1,0,0.3397613,7277 -281993,COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2C1c1cccnc1,0,0.47190967,4023 -282016,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccs1,0,0.28444773,9335 -282022,CC1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1,0,0.6294324,1765 -282023,COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1,0,0.3763622,6177 -282034,CNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.16517179,16396 -282068,Cc1cccc(C)c1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.27389324,9860 -282070,Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.3068792,8448 -282097,CCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.14309724,18054 -282123,COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.28161898,9462 -282141,COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1,0,0.69000274,1193 -282147,C=CCOc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.2580791,10578 -282153,Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1,0,0.23933376,11597 -282180,O=C(c1cccc(Cl)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.13275543,18790 -282188,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,0,0.58468616,2312 -282220,COc1ccc(Cl)cc1CSc1n[nH]c(C)n1,0,0.26458737,10264 -282229,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.19621491,14185 -282249,Cc1cccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1C,0,0.1543123,17190 -282250,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.45154423,4399 -282265,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.37783682,6132 -282283,CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S,0,0.19667299,14147 -282290,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2cccnc2)cc1,0,0.09953567,21237 -282298,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccs1,0,0.14756958,17741 -282315,COCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.90684646,64 -282330,Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2,0,0.15738103,16978 -282346,COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1,0,0.105563916,20852 -282363,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(OC)cc1,0,0.14775482,17723 -282374,Cc1ccc2cc(CNC(C)C)c(=O)[nH]c2c1,0,0.27964538,9568 -282389,CC(C)[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1,0,0.27358967,9875 -282393,CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12,0,0.3442067,7140 -282406,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1,0,0.08228719,22243 -282410,CC1=Nn2c(nnc2-c2ccco2)SC1,0,0.1541409,17200 -282422,Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)ccc1Cl,0,0.7007213,1116 -282435,c1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.30721757,8434 -282436,CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1,0,0.24484728,11276 -282455,CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.43723634,4697 -282457,Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2,0,0.24274553,11409 -282460,COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1,0,0.28408042,9354 -282474,C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cnccn1,0,0.1295718,19012 -282487,CCN(CC)CCCN=Cc1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O,0,0.17457461,15721 -282506,CC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1,0,0.27546534,9782 -282509,COC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.8126454,374 -282518,CCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.30347314,8585 -282530,CCOC(=O)CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.14351752,18028 -282536,c1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.24294384,11393 -282538,COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC,0,0.5234146,3167 -282539,COc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1,0,0.43006057,4834 -282554,COc1ccccc1NC(=O)C(CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O,0,0.1724979,15877 -282558,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.17049704,15996 -282560,Cc1cc2ncn(/N=C/c3cccnc3)c2cc1C,0,0.52526367,3141 -282570,COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1,0,0.06654262,22919 -282578,COc1ccc(-n2c(O)c(C(C)=NC3CC3)c(=O)[nH]c2=O)cc1,0,0.18289928,15124 -282584,CCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1,0,0.31615576,8087 -282586,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccc(F)cc2)cc1,0,0.1295363,19016 -282616,CCC(C)[C@H](N)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.17576264,15618 -282638,Cn1c(=O)c2[nH]c(-c3cccnc3)nc2n(C)c1=O,0,0.3169771,8055 -282653,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1,0,0.21937206,12733 -282657,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c(C)c1,0,0.60523504,2040 -282673,CC1=Nn2c(nnc2C2CCCCC2)SC1,0,0.16894355,16118 -282696,COCCN(CCOC)C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.20618723,13586 -282718,CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1,0,0.4556481,4322 -282729,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1C,0,0.075575314,22560 -282763,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC,1,0.621017,1868 -282778,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CCOCC1,0,0.32305878,7863 -282779,CCCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.15747759,16970 -282800,Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.21343315,13101 -282814,COc1ccc(CCn2c(O)c(C=NCCCO)c(=O)[nH]c2=O)cc1OC,0,0.08912914,21883 -282831,Cc1sc(-n2c(C)ccc2C)c(C#N)c1C,0,0.5453533,2840 -282840,CCOC(=O)C(C)On1c(SC(C)C(=O)OCC)nc2ccccc2c1=O,0,0.15612307,17066 -282861,Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O,0,0.34656367,7063 -282895,CCn1c(SCc2ccc(C)cc2)nnc1-c1cnccn1,0,0.29103193,9058 -282909,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.14514019,17917 -282916,COc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)cc1OC,0,0.2721991,9946 -282953,C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1,0,0.23358177,11907 -282966,CCN(CC)C(=O)CSc1nnc(CCN)o1,0,0.08488061,22118 -282972,COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0,0.3186198,8008 -283038,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.25100666,10932 -283055,CN(C)C(=O)COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.108994566,20603 -283058,CCCCn1c(O)c(C(C)=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.19529963,14251 -283067,Cn1c(SCc2ccccc2)nnc1-c1cccs1,0,0.2611392,10443 -283073,CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.16837199,16170 -283105,CCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17005984,16036 -283110,COc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1S(=O)(=O)C(F)F,0,0.28016108,9537 -283114,O=C(NCC1CCC(C(=O)O)CC1)c1cccnc1,0,0.10962339,20564 -283133,CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2CC)s1,0,0.15570332,17098 -283134,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C(=O)O)cn2C,0,0.11794201,19930 -283147,CN(C)c1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N,0,0.8029257,416 -283167,CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14242926,18107 -283175,COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.23173757,12012 -283180,COCC(=O)Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(OC)cc1)N2,0,0.16758281,16221 -283218,CCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.11983885,19755 -283232,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1,0,0.17992409,15357 -283234,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCOCC1,0,0.5430879,2868 -283236,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cc(OC)ccc1OC,0,0.16380802,16502 -283257,COC(=O)c1ccccc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C1=O,0,0.36587235,6469 -283291,COc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1,0,0.16437578,16461 -283304,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1,0,0.36093894,6633 -283312,Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1,0,0.67217124,1335 -283329,CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21,0,0.25315234,10803 -283337,C=CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.29212183,9017 -283349,COC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C,0,0.10087352,21169 -283355,Cc1nc2ccc(F)cc2cc1C(=O)NC(C)C,0,0.3571095,6749 -283370,C=CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(CCC)c32)c2ccccc21,0,0.19242659,14443 -283398,O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21,0,0.65049034,1533 -283406,C/C(Cl)=C\Cn1c(Nc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.473868,3990 -283414,CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Br)cc23)CC1,1,0.5640838,2571 -283422,CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.22908363,12160 -283433,CC(=O)N1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.14691432,17793 -283445,O=C(c1ccccc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.121848725,19623 -283456,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccnc1,0,0.12014228,19730 -283458,CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)ccn1,0,0.43723446,4698 -283471,COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1,0,0.26788628,10130 -283482,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.22724906,12251 -283503,COc1ccc2cn[nH]c(=O)c2c1OC,0,0.26501834,10246 -283511,Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccccc1,0,0.43840405,4675 -283514,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccco2)s1,0,0.057902176,23153 -283558,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12,1,0.23378026,11893 -283570,CCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3,0,0.14980328,17545 -283572,COc1cccc(Oc2cn[nH]c2-c2ccc(O)cc2O)c1,0,0.70660055,1062 -283575,COc1ccc(-c2ccc(-c3noc(-c4ccccc4)n3)c(OC)n2)cc1,0,0.8222253,319 -283585,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3OC)cc2c1,0,0.41131634,5242 -283588,O=C(O)C1[C@H]2C(=O)N(C3CCCC3)C[C@]23C=C[C@H]1O3,0,0.20274307,13769 -283600,CSCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.10601412,20815 -283608,Cc1cc(C)n(-c2ccc(C(=O)NC(C)C)cc2)n1,0,0.1443263,17967 -283613,CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,0,0.0588331,23130 -283616,Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1,0,0.5095002,3395 -283619,CCCOC(=O)C1[C@H]2C(=O)N(CC3CCCO3)C[C@]23C=C[C@H]1O3,0,0.12642859,19257 -283621,CCCCNC(=O)CN1CCC2(O)CCCCC2C1c1ccccc1OC,0,0.1259033,19291 -283637,CCN(CC)CCCN=Cc1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.3068293,8449 -283638,CCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.2203217,12666 -283641,Cc1nnc(NC(=O)CCC(=O)NCc2ccco2)s1,0,0.04386245,23366 -283657,COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1,1,0.95286727,13 -283686,CCN(CC)CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.13126704,18893 -283688,CC(C)C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.26555198,10224 -283689,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2)=NO1,0,0.31929904,7984 -283690,CCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)C,0,0.09745205,21367 -283707,CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1,0,0.62713146,1790 -283717,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccc(O)c(OC)c1,0,0.1577326,16948 -283725,CCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.11423158,20216 -283733,COC(=O)c1nc(N)sc1-c1ccccc1,0,0.33566344,7417 -283757,CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cc(C)ccc2C)o1,1,0.64810896,1560 -283774,COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1O,0,0.5052953,3469 -283778,COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1,0,0.2843079,9343 -283787,O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccc(F)cc1,0,0.42231667,5006 -283802,CCCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.1551771,17139 -283824,CCCCOC(=O)C1[C@H]2C(=O)N(c3ccccc3CC)C[C@]23C=C[C@H]1O3,0,0.18246497,15163 -283825,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1,1,0.81721723,354 -283841,CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC,0,0.14531094,17899 -283863,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1OC,0,0.15612453,17065 -283886,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1,0,0.37897408,6095 -283892,CCOC(=O)C1CCCN(c2ncnc3c2oc2ccccc23)C1,0,0.28554,9291 -283897,Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2,0,0.32062188,7949 -283900,COCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.64305633,1621 -283904,COC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(C)C,0,0.111496694,20417 -283931,CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.7910356,482 -283957,COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC,0,0.36026925,6652 -283986,COc1ccc(CC(=O)OCc2cc3ccccc3[nH]c2=O)cc1,0,0.25338823,10792 -283987,COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC,0,0.7405735,795 -283996,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.11619431,20057 -284019,C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1,1,0.73272216,844 -284030,Cc1cccc2cc(COC(=O)C3CCCO3)c(=O)[nH]c12,0,0.15579589,17092 -284033,CC(C)OC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1,0,0.7487296,747 -284037,CCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC,0,0.10478856,20911 -284057,C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21,0,0.7280624,878 -284070,CC(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,1,0.5214425,3206 -284096,CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21,1,0.8340674,267 -284100,COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C,0,0.10776576,20691 -284105,CN1CCC(OC(=O)COc2ccc(C(C)(C)C)cc2)CC1,0,0.30662313,8458 -284106,Cc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1,0,0.6327477,1728 -284150,O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.2516686,10896 -284166,Cc1ccc2cc(CN(C(=O)c3ccncc3)C(C)C)c(=O)[nH]c2c1,0,0.20154993,13845 -284174,O=C(OCc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.11402519,20230 -284182,CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.2697039,10054 -284185,COC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1,0,0.112692855,20324 -284192,CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3,0,0.42416537,4955 -284215,O=C(O)c1cc(S(=O)(=O)O)ccc1O,0,0.075868264,22535 -284237,CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O,0,0.4546887,4341 -284252,CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21,0,0.53043187,3056 -284278,COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2,0,0.51022613,3383 -284294,O=C(O)CC(c1ccccc1)c1ccccc1,0,0.28138158,9477 -284297,Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1,0,0.20471455,13661 -284302,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1,0,0.21868168,12770 -284314,Cc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12,0,0.2374068,11692 -284347,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.25917757,10530 -284355,COc1ccc(OC)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1,0,0.2730624,9902 -284363,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCCCC1,0,0.21332571,13113 -284388,CN(C)CCCNC(=O)CC(c1ccc(F)cc1)c1ccco1,0,0.1662644,16312 -284391,Cc1cccc2cc3c(NC(=O)c4ccccn4)nn(C)c3nc12,1,0.89758,79 -284395,CC12CN3CCN(CC(C3)C1O)C2,0,0.26381364,10305 -284419,CCn1nc(NC(=O)c2ccncc2)c2cc3cc(C)ccc3nc21,1,0.837179,252 -284450,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2Cl)o1,0,0.22848669,12192 -284455,CCOC(=O)Cc1nnc(NC(=O)c2ccco2)s1,0,0.15920994,16836 -284462,COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C,0,0.58784086,2268 -284464,COc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1,0,0.27418682,9839 -284488,O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1cccs1,0,0.36812934,6415 -284525,Clc1ccccc1-c1nnc2sc(-c3ccccn3)nn12,0,0.53380513,3007 -284536,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)n1,0,0.28635338,9256 -284541,CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1,1,0.47276512,4005 -284562,COc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.35925516,6690 -284564,O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC1,0,0.3016678,8642 -284580,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1,0,0.39921767,5540 -284598,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1,0,0.16799106,16189 -284601,COc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1,0,0.20866081,13408 -284614,CN(C)CCN=Cc1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.13351226,18729 -284619,CCOC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.2702723,10040 -284629,CN(C)S(=O)(=O)N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,0,0.20680064,13539 -284633,O=C(c1ccccc1-c1nc(-c2ccc(F)cc2)no1)N1CCCC1,0,0.31171817,8256 -284637,Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.3347449,7445 -284651,COc1ccc2[nH]c(=S)[nH]c2c1,0,0.2036387,13727 -284652,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCN(C)CC3)n2)cc1,0,0.34959677,6966 -284659,COCCNC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.27303505,9905 -284675,CCn1c(N)c(C(=O)Nc2ccccc2C(=O)OC)sc1=S,0,0.37433928,6228 -284676,CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC,0,0.5250037,3144 -284683,Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1,0,0.6470813,1571 -284695,Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.43935204,4652 -284707,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1,0,0.6993306,1122 -284713,COCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.08997343,21837 -284731,O=C(O)COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.24065551,11525 -284749,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.3637386,6545 -284787,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)s1,0,0.10537625,20867 -284794,C=C(C)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.12092212,19691 -284797,COc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCOCC2)n1,0,0.2138574,13065 -284821,O=C(Nc1nnc(COc2ccccc2)s1)c1ccco1,0,0.29948956,8745 -284829,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C,0,0.21136081,13241 -284844,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc1,0,0.3656722,6475 -284872,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)c1,0,0.4232798,4980 -284891,COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1,0,0.60080117,2102 -284929,COCCCNC(=O)CCc1nc(-c2ccccc2Cl)no1,0,0.07519575,22581 -284946,c1ccc(OCCN2C3=NCCN3c3ccccc32)cc1,0,0.31025544,8317 -284952,COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1OC,0,0.31489116,8131 -284954,CS(=O)(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.24382038,11336 -284976,O=S(=O)(Nc1nc2ccccc2nc1NCCO)c1cccc(Cl)c1,0,0.52997947,3062 -285000,CCC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.18255775,15155 -285007,Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.46616948,4140 -285012,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.46795166,4110 -285028,O=C(O)c1cc(NCc2ccccc2C(F)(F)F)ccc1N1CCOCC1,0,0.23231015,11982 -285039,Cn1c2ccc(F)cc2c2ncn(CCN3CCOCC3)c(=O)c21,0,0.30285624,8600 -285045,Cc1nnc2sc(-c3ccccn3)nn12,0,0.19019213,14614 -285046,CCOc1ccc(-c2noc(-c3cccnc3)n2)cc1OC,0,0.3965791,5599 -285054,CCCN1CN(Cc2ccccc2)CC2=C1CC(C)(C)CC2=O,0,0.1849881,14997 -285063,COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1,1,0.35689917,6755 -285094,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c12,0,0.47597045,3951 -285100,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1CCOC,0,0.36498126,6498 -285101,COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC,0,0.6929692,1168 -285115,Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21,0,0.23419793,11871 -285123,CCN1c2nc3c(C)cccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C,0,0.2316564,12020 -285133,COc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1,0,0.14514248,17916 -285160,CC(=O)C(C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12,0,0.36735886,6433 -285166,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Br)o1,0,0.73230845,846 -285182,Cc1ccc(C)c(C2(O)CC(C)N(C)CC2C)c1,0,0.26004815,10489 -285184,COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21,0,0.69189835,1177 -285187,CC(C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O,0,0.04431761,23361 -285190,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1,0,0.118010245,19921 -285195,N#Cc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1,0,0.17535175,15655 -285213,N#Cc1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=O,1,0.80095726,427 -285225,CCN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,0,0.40464976,5400 -285241,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.23092186,12063 -285256,Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.07256134,22697 -285273,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1,0,0.27245978,9927 -285289,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,0,0.04638566,23336 -285294,COCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1OC,0,0.293208,8973 -285308,CN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.1399826,18266 -285316,COC(=O)c1ccc(CC(=O)c2c(C)cc(O)cc2O)o1,0,0.34209442,7197 -285323,COc1ccc2nc(SCC(=O)Nc3ccccc3C#N)[nH]c2c1,0,0.5551035,2684 -285335,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.35468408,6819 -285358,COc1ccccc1NC(=O)CC1C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.13593335,18554 -285382,CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.30601594,8485 -285385,CC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O,0,0.25306317,10807 -285389,CCOC(=O)C(NC(=O)CC(C)C)(Nc1cc(C)on1)C(F)(F)F,0,0.11924092,19810 -285412,COc1cccc(CNc2nc3nc(C)cc(C)n3n2)c1,0,0.21046373,13297 -285441,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccccc1,0,0.47365236,3994 -285443,COc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1,0,0.28613615,9265 -285458,CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16045153,16761 -285465,Cn1c2ccccc2c2ncn(CCN3CCOCC3)c(=O)c21,0,0.23419793,11872 -285503,CCCC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.23135185,12043 -285506,CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2,0,0.22681434,12280 -285510,CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1,0,0.27220336,9944 -285525,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1cccc(Cl)c1,0,0.4713222,4038 -285546,Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4)CC3)cc(C)nc21,0,0.44659793,4509 -285577,CCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.2268395,12279 -285601,CSCCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.23722225,11706 -285613,COC(=O)Cc1cc(=O)n2[nH]c(C)nc2n1,0,0.087805636,21965 -285618,CC(C)(C)c1ccc(-c2noc(CCC(N)=O)n2)cc1,0,0.20816994,13443 -285635,CCCc1cc(=O)n2[nH]cnc2n1,0,0.13198645,18839 -285648,N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O,1,0.9327914,31 -285657,COc1cccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1,0,0.31385168,8174 -285668,FC(F)(F)c1nnc2sc(-c3ccco3)nn12,0,0.22907937,12161 -285677,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccncc3)c(=O)[nH]c12,0,0.20809196,13455 -285698,O=C(CSc1ccccc1C(=O)O)Nc1cccc(C(=O)O)c1,0,0.16254018,16601 -285713,CC(C)CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.21514554,12973 -285716,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.27580905,9765 -285728,CC(C)OCCCN(Cc1ccccn1)C(=O)Nc1cccc(Cl)c1,0,0.24317382,11369 -285747,CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O,0,0.30136755,8660 -285753,Cc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1,0,0.045599483,23346 -285755,Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1,0,0.40235648,5461 -285762,Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12,1,0.89364916,84 -285771,CC(C)N=C1SCC(C)(/C=N/O)S1,0,0.6902615,1191 -285791,COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O,0,0.29015103,9102 -285806,Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.17787369,15479 -285819,Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O,0,0.20940986,13360 -285824,CCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.2391839,11605 -285855,Clc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.5290937,3076 -285896,CN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O,0,0.1559656,17076 -285910,COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC,0,0.32535288,7785 -285923,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1,0,0.5206434,3217 -285933,C=CCN1CC(c2nc3ccccc3n2Cc2ccccc2)CC1=O,0,0.32325456,7852 -285934,COCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15754814,16960 -285935,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1,0,0.15007995,17524 -285949,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1,0,0.2806154,9516 -285950,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.24797906,11100 -285951,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1,0,0.54590815,2829 -285975,OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.9398811,24 -285988,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1,1,0.8434348,228 -285989,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1,1,0.7514402,728 -286004,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C(F)(F)F)cc1,0,0.8284132,291 -286030,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(F)c(Cl)c4)cc3)c2c(OC)c1OC,0,0.840543,237 -286042,CC[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO,1,0.75238526,720 -286045,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(OC(F)(F)F)cc1,0,0.82697827,298 -286046,CCOC(=O)C1=C(C)c2ccccc2OC1(CC)C(=O)OCC,0,0.22513066,12380 -286073,COc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccccc2F)cc1,0,0.30999392,8329 -286075,O=C(O)[C@H]1CC=C[C@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12,0,0.19532141,14249 -286099,COc1cc(C2CC(=O)Oc3cc(C)cc(C)c32)cc(OC)c1OC,0,0.72904736,867 -286101,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(N(C)C)cc1,0,0.8240519,313 -286120,COc1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1,0,0.86952263,138 -286129,c1ccc2n[nH]nc2c1,0,0.12181543,19625 -286149,CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1,1,0.81529677,362 -286178,CCCCCCC(NC(=O)c1ccc(C)cc1)C(=O)O,0,0.30556345,8508 -286213,O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.42334402,4977 -286215,CC1(CCOCc2ccccc2)NC(=O)NC1=O,0,0.14258827,18092 -286241,CNC(=O)OCN1C(=O)C2CC=CCC2C1=O,0,0.11942654,19791 -286248,CC1CC(=O)Nc2ccccc2N1,0,0.18634945,14902 -286251,CC(O)(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccn1,0,0.5487858,2786 -286269,Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1,0,0.46930936,4077 -286270,COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0,0.6720772,1337 -286278,COc1cc(OCc2ccccc2)c(OC)c(OCc2ccccc2)c1,1,0.760503,664 -286284,CC1CC2(C)C(=CC1=O)CCC1C3CCC(C)(O)C3(C)CC3OC312,0,0.62559265,1812 -286296,Cc1c(Cc2ccccc2)c(=O)[nH]c(=O)n1C,0,0.18164791,15235 -286335,CN(C)/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1,0,0.66098684,1431 -286349,OCCCNc1ncnc2[nH]ncc12,0,0.21588893,12923 -286351,Cc1c(Cl)ccc2c(C(O)CBr)cc(-c3ccccc3)nc12,1,0.8581697,181 -286355,Cc1cc(C)n(CCCNCC(O)c2ccccc2)n1,0,0.16904941,16110 -286359,Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1,0,0.2908895,9064 -286364,Nc1nc(SCc2ccccc2Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.52069014,3215 -286370,C=C(C)CN=CC1(C)CCC(C)=CO1,0,0.2969872,8839 -286380,Cc1cc(C)c2c(c1C)C(=O)CCC2,0,0.39731663,5583 -286391,COC(=O)C1CCN(C(=O)COC(=O)c2n[nH]c3ccccc23)CC1,0,0.09451663,21557 -286397,COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1,0,0.5162801,3291 -286414,CC(=O)Nc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.5123004,3343 -286421,CCCCn1cnc2c(SCc3ccccc3Cl)nc(N)nc21,1,0.41434032,5180 -286429,c1ccc(CCNc2ccccn2)nc1,0,0.18869187,14711 -286434,OC(Cc1cccnc1)c1ccccc1,0,0.24296154,11391 -286465,O=C(CC(=O)c1cccnc1)c1ccccc1,0,0.2212897,12604 -286470,CN(C)CCC(C(=O)c1ccccc1)c1ccccn1,0,0.22025053,12674 -286478,O=C(O)C1C2CCC(CC2)C1C(=O)O,0,0.15468024,17168 -286485,O=C(NN=Cc1ccccc1)c1ccccc1,0,0.3511487,6928 -286503,Nc1nccc(SCc2ccccc2)n1,0,0.24507175,11266 -286506,O=c1cc(SCc2ccc(Cl)cc2Cl)nc[nH]1,0,0.4689066,4089 -286515,Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn(Cc3ccccc3)c2n1,0,0.5401228,2916 -286538,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.3399402,7268 -286556,COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.15264493,17323 -286570,CC(C)N1CCSC1=S,0,0.259341,10524 -286576,O=C(Nc1ccccc1)OCCN1CCOCC1,0,0.18248011,15159 -286580,CC(C)(CC1(C)NC(=O)NC1=O)OCc1ccccc1,0,0.18582536,14932 -286582,CC1NC(=O)NC(=O)C1Br,0,0.15954703,16810 -286585,O=C1NC(=S)S/C1=C\c1cccc([N+](=O)[O-])c1,1,0.6049747,2044 -286594,O=C(Nc1ccc2ccccc2c1[N+](=O)[O-])c1ccccc1,0,0.40415153,5413 -286597,COc1ccc(C2OCC(C)(C)CO2)cc1OC,0,0.20465383,13664 -286607,CCC(NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1,0,0.0842964,22146 -286614,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC(O)CO)[C@@H](O)[C@H]1O,0,0.32840514,7658 -286625,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O,0,0.27885854,9613 -286642,C[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.22102897,12621 -286662,COc1ccc(N=Nc2cc(OC)c(N)cc2OC)cc1,0,0.5759485,2425 -286667,COc1ccccc1C1OCC(C)(C)CO1,0,0.2439633,11326 -286676,O=C(NC1CCOC1=O)c1ccccc1,0,0.13778244,18421 -286698,CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.07812848,22438 -286708,O=C1C=CC(=O)N1c1ccccn1,0,0.512482,3341 -286725,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.15432495,17188 -286732,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1,0,0.13303578,18761 -286742,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.27920347,9592 -286745,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.17943527,15387 -286765,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.21232247,13180 -286766,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.15760453,16955 -286770,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCC1=CCCCC1,0,0.4611426,4217 -286812,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F,0,0.8379481,249 -286813,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C\c1ccc(O)c(OC)c1,1,0.9062902,66 -286828,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.42007682,5049 -286832,CCOC(=O)c1ccc(N2C(=O)C(CC(=O)NC)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1,1,0.12966356,19000 -286867,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1,0,0.11464528,20180 -286884,CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.43565026,4727 -286938,CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1,0,0.051445335,23281 -286966,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2c2ccn(Cc3ccccc3)c2)cc1,0,0.43026617,4824 -286969,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2c2ccco2)cc1,0,0.3564225,6769 -286973,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3ccccc3)CCN12,0,0.3617431,6612 -286980,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3cccc(C(F)(F)F)c3)CCN12,0,0.52113825,3209 -286982,N#Cc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1,0,0.29668346,8852 -286986,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.23604514,11769 -286998,COCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1OCc1ccccc1,0,0.18365863,15084 -287009,O=C(COc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1O,0,0.18376699,15075 -287041,CCOC(=O)C1=CN(Cc2cccc(-c3ccc(Cl)nc3)c2)S(=O)(=O)N(C)C1C,0,0.45359018,4360 -287080,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1cccc(OC)c1,0,0.22437823,12418 -287082,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)C1c1ccccc1,0,0.20934494,13367 -287112,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.10368444,20977 -287114,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.24377263,11337 -287137,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.4599625,4244 -287146,CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,1,0.842528,234 -287153,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.17780544,15486 -287154,COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC,0,0.2837416,9374 -287158,Cc1cc(C)cc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.45820352,4275 -287164,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07568347,22550 -287169,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11175939,20397 -287177,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccccc3)cn12,0,0.65826327,1460 -287193,CCCNS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC,0,0.17196146,15906 -287212,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1,0,0.16254905,16600 -287217,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1,0,0.11857151,19874 -287232,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.1867589,14867 -287248,CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.20730643,13507 -287252,CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1,0,0.63783157,1671 -287285,CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl,0,0.27965716,9567 -287287,CCOc1cc2c(cc1OCC)C(c1ccc(O)c(OC)c1)NCC2,0,0.6025008,2083 -287296,Cc1cccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c1,1,0.7566563,692 -287301,CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.18054526,15306 -287317,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1,0,0.8321908,275 -287318,COc1ccc(Cn2c(CCCO)nc3ccccc32)cc1OC,0,0.3647742,6508 -287320,COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.126774,19224 -287365,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.066033766,22937 -287369,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.14399432,17997 -287397,COc1ccc2c(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccccc3OC)sc2c1,0,0.8959518,81 -287423,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15417802,17197 -287424,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11673623,20011 -287442,COc1cccc(CN(C)S(=O)(=O)c2ccccc2Br)c1,0,0.28895453,9156 -287459,CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12,1,0.7894677,490 -287476,COc1ccccc1CNCCS(=O)(=O)NN1CCOCC1,0,0.13661467,18506 -287494,COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.19757575,14090 -287495,COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N(C)C2,0,0.27335718,9888 -287507,CCCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.20471509,13660 -287508,CCCCNS(=O)(=O)c1ccc(Br)cc1N1CCC[C@H]1CO,0,0.1854484,14958 -287512,CC(C)CNS(=O)(=O)c1ccc(Br)cc1N1CCC[C@@H]1CO,0,0.2649038,10253 -287527,Cc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)COC(C(C)C)C4)cc1,0,0.28865737,9168 -287528,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1,0,0.493309,3652 -287530,COc1ccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.073474206,22664 -287548,CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21,1,0.71618575,983 -287550,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.6097714,1978 -287575,C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,1,0.89390457,83 -287616,COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1,0,0.7306116,852 -287650,Cc1ccc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2c1,0,0.67776984,1300 -287655,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC,0,0.7841627,517 -287665,COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.52232105,3187 -287673,Fc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.55148405,2742 -287679,COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1,0,0.6035464,2070 -287681,CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccs1,0,0.21530955,12962 -287689,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.21743524,12835 -287711,COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,0,0.6441229,1607 -287712,CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1,1,0.8873002,98 -287736,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.35596856,6781 -287757,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.7712841,585 -287759,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.6509735,1530 -287774,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.13412118,18689 -287783,CC1(C)C2CCC1(C)C(SC(=N)N)C2,0,0.21853861,12780 -287800,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21,0,0.1832625,15103 -287807,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C)cc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.12367103,19475 -287822,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C(=O)OC)cc3)N21,0,0.116374716,20041 -287848,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C#N)cc4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.08528651,22095 -287850,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21,0,0.17034161,16011 -287853,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21,0,0.14897293,17609 -287878,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0,0.47129512,4040 -287887,CC1=C(c2ccccc2)C(O)(c2ccccc2)C(C)C1=O,1,0.635769,1696 -287922,CN(C)Cc1cc(C(C)(C)c2ccccc2)ccc1O,0,0.4341527,4756 -287923,CCN(CC)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,0,0.59860635,2134 -287956,O=C(O)C(c1ccccc1)C(O)c1ccc2c(c1)OCO2,0,0.36341506,6559 -287970,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccccc2OC)c1,0,0.1902614,14608 -288010,OC(CCCC(O)c1ccccc1)c1ccccc1,0,0.51108366,3364 -288038,O=C(CSCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1,0,0.3671954,6438 -288039,COc1ccc2cc(C3=CC(=O)CCC3)ccc2c1,0,0.6055918,2035 -288053,CCOC(=O)C1(C(=O)OCC)C(C(=O)c2ccccc2)C1c1ccccc1,0,0.28814632,9189 -288056,CC1(C)c2ccccc2C(=O)c2ccccc21,0,0.5866566,2285 -288059,CCCC1SCC(C)(C)NC1=O,0,0.17030767,16013 -288067,CC(=O)NC1=C(N2CC2C)C(=O)C(NC(C)=O)=C(N2CC2C)C1=O,0,0.22976075,12122 -288140,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,0,0.13987659,18274 -288165,O=C(O)c1ccccc1C(c1ccccc1)c1ccccc1O,0,0.42735988,4888 -288178,COc1ccc(N=Nc2c(N)nn(C)c2N)cc1,0,0.4149363,5162 -288197,CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08053063,22322 -288200,CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08745409,21982 -288204,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.20218548,13814 -288208,CC12CCC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.15843663,16892 -288217,O=C1NC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0,0.54543096,2839 -288221,O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1,0,0.5422392,2882 -288240,COc1ccc(Nc2ccc3ccccc3c2)cc1,1,0.69925344,1124 -288275,COC1=CC(=O)OC(c2ccc(OC)cc2)C1,0,0.23224416,11986 -288285,Cc1cc(C)c2c(=O)[nH][nH]c2n1,0,0.33474243,7446 -288287,O=c1ccsc2ccccc12,0,0.30099526,8685 -288289,N#CCCN1CCN(CCC#N)C1=S,0,0.16915745,16103 -288319,COC(=O)C1=C(C(=O)OC)C2c3ccccc3C1c1ccccc12,0,0.504485,3485 -288322,O=P(O)(Oc1ccccc1)c1ccccc1,0,0.3569632,6754 -288346,CCC1([N+](=O)[O-])COC(c2ccc(C)cc2)OC1,0,0.28431642,9340 -288352,O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NC(=O)NCc1ccco1,0,0.12674099,19228 -288384,COc1ccccc1CC(=O)c1ccccc1OC,0,0.4056064,5377 -288394,CC(C)Sc1ncnc2[nH]ncc12,0,0.23010993,12099 -288396,O=[N+]([O-])c1ccc(-c2cccnc2)cc1,0,0.29034013,9092 -288397,CCc1ccc2c(c1)C(=O)CCC2,0,0.30517843,8525 -288398,CC(=O)Nc1ccc(Cl)cc1-c1ccccc1,0,0.40640122,5361 -288434,O=[N+]([O-])c1ccc(C=NN=Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.74074435,792 -288443,Cn1cnc2c(cnn2C)c1=O,0,0.16785757,16198 -288445,Cc1nc(Nc2ccccc2C)c2cnn(C)c2n1,0,0.37553298,6197 -288460,NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.32217783,7901 -288469,Nc1cccc2c(O)cc(S(=O)(=O)O)cc12,0,0.41476268,5168 -288480,O=C(NCCCOC(=O)c1ccccc1)c1ccccc1,0,0.21606775,12915 -288527,O=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1,0,0.39646178,5606 -288551,O=C(O)c1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.2650862,10241 -288562,O=C1NC(=S)SC1=Cc1ccccc1Cl,1,0.6733029,1331 -288572,CC(=N)c1c(O)cc(C)oc1=O,0,0.2418375,11451 -288573,Nc1ccc(CCc2ccccn2)cc1,0,0.24455927,11302 -288576,Cc1cccc(CC(c2cccc(C)c2)N(C)C)c1,0,0.33929402,7292 -288578,O=C(O)C1C2CC(C(Br)C2Br)C1C(=O)O,0,0.22172295,12573 -288583,CCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.1414342,18176 -288617,c1ccc(CNc2ncnc3[nH]ncc23)cc1,0,0.2768893,9707 -288618,Cn1ncc2c(=O)[nH]c(N)nc21,0,0.15800497,16928 -288640,CC1CC(=O)c2ccccc2C1C,0,0.17302223,15841 -288672,O=C(Oc1ccccc1Cl)c1ccccc1,1,0.32602435,7752 -288698,CC1([N+](=O)[O-])COC(C=Cc2ccccc2)OC1,0,0.6866317,1227 -288735,CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1,0,0.19389038,14341 -288742,c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1,0,0.7933807,469 -288743,O=C1C(CO)C(CO)C(CO)C1CO,0,0.56680024,2534 -288759,Cc1ncc(C(=O)Nc2ccccc2)[nH]1,0,0.21134633,13243 -288769,O=c1[nH]c2ccc(Cl)cc2[nH]1,0,0.16092986,16727 -288813,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(Br)cc1F,0,0.19840804,14042 -288831,OCC[C@@H]1NCc2cc(CO)cc(-c3ccccc3)c21,0,0.3311432,7565 -288843,C[C@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.20805356,13456 -288848,CC(C)(C)S(=O)(=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO,0,0.24307565,11376 -288864,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@H]1CCO,0,0.28715983,9224 -288873,C=CC1=CCN(S(=O)C(C)(C)C)[C@H]1CCO,0,0.21302272,13130 -288874,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@@H]1CCO,0,0.28715983,9225 -288876,CC(C)(C)S(=O)N1Cc2ccc(CO)cc2[C@@H]1CCO,0,0.24793215,11103 -288924,CNc1ccc(C=C2C=Cc3ccccc32)cc1,0,0.6563687,1475 -288936,Clc1ccc(C=NN2CCCCCC2)cc1,0,0.190162,14619 -288941,CN(C)c1ccc(C=NN2CCCCCC2)cc1,0,0.20819558,13441 -288953,O=C(O)c1ccc(C=NN2CCCCCC2)cc1,0,0.1395891,18295 -289012,N#CCc1ccnc2ccccc12,0,0.27921465,9591 -289016,Cc1ccc(O)c(CN(C)Cc2cc(C)ccc2O)c1,0,0.55587816,2671 -289043,Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1,0,0.35767868,6734 -289046,O=C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.26270264,10357 -289050,OC(COc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.34478223,7125 -289060,O=C1NC2(c3ccccc3)NC(=O)NC2(c2ccccc2)N1,0,0.41991413,5052 -289081,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(Br)c1,0,0.36579868,6471 -289083,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Br)cc1,0,0.30553848,8510 -289111,CC1CCC(=NO)C(=NO)C1,0,0.20714258,13516 -289155,Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1,0,0.7643691,635 -289156,Clc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.7366465,824 -289165,CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Cl)c(NC(C)=O)c1Cl,0,0.6349934,1705 -289169,Nc1ccc2c(c1)C(=O)c1ccc(Br)cc1-2,0,0.7040544,1080 -289177,C=C(C)C(=O)N1CCN(C(=O)C(=C)C)c2ccccc21,0,0.21570897,12936 -289229,CC(=O)Nc1c(Cl)cc(Cl)c2c1Cc1cc(Cl)ccc1-2,0,0.7644563,633 -289245,O=[N+]([O-])c1cc(F)cc(F)c1Nc1ccc(F)cc1,0,0.43329072,4775 -289274,Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c2ccccc2)c1,0,0.4643918,4169 -289281,COC1=C(Nc2ccc(OC)cc2)C(=O)C(OC)=C(Nc2ccc(OC)cc2)C1=O,0,0.7717641,581 -289313,CCOC(=O)c1cc2c(cn1)[C@@H](CCO)NC2,0,0.17943421,15388 -289318,CCc1cccc(CC)c1N(COC)C(=O)CCl,0,0.8136361,371 -289325,CC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1,0,0.2164173,12894 -289365,CCCCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.3770468,6158 -289381,COc1ccc(C(=O)c2ccc(OC)c(OC)c2OC)cc1,1,0.5478845,2798 -289387,NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O,1,0.5018323,3521 -289391,NC(=N\N=Cc1ccccc1)/C(N)=N/N=Cc1ccccc1,0,0.671376,1353 -289393,CCc1c(Cl)nc(N)nc1Nc1ccccc1C,0,0.47009942,4061 -289404,COc1cc(C(C)=NNC(=O)c2ccncc2)ccc1O,0,0.25438863,10743 -289423,COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC,0,0.77241844,578 -289428,Cc1cccc(C=NOCCc2ccccc2)n1,0,0.29361606,8954 -289437,CCOC(=O)CCN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.14606808,17847 -289447,COc1ccc(C=NNC(=O)CCCCC(=O)NN=Cc2ccc(OC)cc2)cc1,0,0.4498654,4432 -289464,CC1=CC(C)(C)NC(=S)N1c1cccc(C)c1,0,0.3096854,8343 -289467,O=C1C=CC(=Nc2ccc3c(c2)Cc2cc(F)ccc2-3)O1,0,0.89315605,86 -289522,CCCCn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.1953419,14246 -289528,COc1cc(C=NOC(=O)Nc2ccccc2)cc(OC)c1OC,0,0.56706715,2532 -289542,NC(=O)C1(Nc2ccccc2)CCCC1,0,0.16945846,16083 -289585,O=C(Nc1cc(Cl)ccc1Cl)P(=O)(O)c1ccccc1,0,0.39838976,5558 -289599,O=C(CCSCCC(=O)NN=Cc1ccc(F)cc1)NN=Cc1ccc(F)cc1,0,0.3950315,5645 -289645,COc1cccc(C=NNC(=O)C(C)SC(C)C(=O)NN=Cc2cccc(OC)c2)c1,0,0.669791,1367 -289646,CC(C)CC1NC(=O)C(CC(C)C)N(CO)C1=O,0,0.1669542,16269 -289673,Cn1c(-c2ccccc2)cc(=O)n1-c1ccccc1,0,0.45805058,4278 -289687,N#CC1C(=O)NC(=O)CC12CCCCC2,0,0.2389657,11616 -289715,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2C)c1,0,0.34575295,7096 -289716,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(C)=O)c1,0,0.29018083,9100 -289906,CCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.17382169,15772 -289929,CCC1CC(=O)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.20395085,13706 -289937,ClCCn1cnc2c(SCc3ccccc3Cl)ncnc21,0,0.7434575,775 -289939,Cn1ncc(=S)[nH]c1=S,0,0.14281687,18074 -289953,O=C(O)c1cccc(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)c1,0,0.25048143,10958 -289984,CC(SC(C)C(=O)NN=Cc1cccc(F)c1)C(=O)NN=Cc1cccc(F)c1,0,0.6614907,1425 -289986,COC(OC)C1(CCc2ccccc2)NC(=O)NC1=O,0,0.16210084,16635 -289989,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.3791546,6089 -289998,CCc1cccc2c1NC(=O)C2=O,0,0.3363784,7388 -290000,Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)N(C)C)c1,0,0.37590566,6192 -290003,Cc1ccc(Nc2c(O)nc[nH]c2=O)cc1,0,0.33607864,7406 -290038,CC(=NNC(=O)c1ccncc1)c1cccc(Cl)c1,0,0.24498157,11270 -290071,O=[N+]([O-])c1ccccc1C=NNc1ccccc1,0,0.40237373,5459 -290072,CN(C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.56618226,2548 -290092,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2O,1,0.25648823,10653 -290102,CNc1ncnc(NC)c1[N+](=O)[O-],0,0.19072,14573 -290112,COc1ccc2c(c1)C(=O)C1NC(=O)NC(=O)C1(Br)N2,0,0.46329814,4189 -290127,CC(C)c1cc(CN2C(C)COCC2C)cc(C(C)C)c1O,0,0.3153441,8117 -290130,CC1CN(C(=S)Nc2ccccc2)C(C)CN1C=O,0,0.20002352,13932 -290145,COc1cc(CN(C)C(=O)C(=O)c2c[nH]c3ccccc23)ccc1O,0,0.42244768,5000 -290150,N#Cc1ccc(NC2c3ccccc3CC2O)cc1,0,0.26610583,10205 -290192,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nccs1,0,0.6468115,1573 -290198,CCOC(=O)Nc1cc(N)ncn1,0,0.1665505,16292 -290203,CCOC(=O)C(CO)NC(=O)C1(NC(C)=O)CCCC1,0,0.11965585,19772 -290210,O=C(NN=Cc1ccc(F)cc1)C1CC1,0,0.27755916,9672 -290226,CCCNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.25519627,10714 -290246,Cc1nc2cc(C)c(C)cc2o1,0,0.45316947,4368 -290324,COc1cccc(N=CNc2cccc(OC)c2)c1,0,0.39547703,5629 -290346,CCCCCCOC(=O)CC1CC(C(C)=O)C1(C)C,0,0.11561734,20102 -290349,CC(C)CNC(=O)c1ccccc1C(=O)NC1(C(=O)NCC(C)C)CCCC1,0,0.12490295,19370 -290363,CCOC(=O)C1(NC(=O)C2(N3C(=O)c4ccccc4C3=O)CCCC2)CCCC1,0,0.12205787,19609 -290370,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)(C(=O)CO)CCC12O,0,0.18499923,14996 -290371,Cc1cc2c(cc1C)N(C(=O)CCl)CCN2C(=O)CCl,1,0.89032537,95 -290397,CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21,0,0.50348353,3497 -290414,COc1cccc(-c2ccc3c(c2)C2CC3CCN2C(C)=O)c1,0,0.40224573,5465 -290434,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccccc1,0,0.45373002,4356 -290463,COCC(=O)N1CCC2CC1c1cc(Cl)ccc12,0,0.22158207,12582 -290467,CS(=O)(=O)N1Cc2ccccc2-n2nncc2C1,0,0.21253955,13160 -290478,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1,0,0.44750193,4483 -290491,COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)S(=O)(=O)c4ccccc4)[C@H]([C@H](C)O)C(=O)N2CC3)cc1,0,0.19061829,14577 -290494,CCCCC[C@@H](/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC)OC(C)=O,1,0.74734896,756 -290495,COC(=O)C1CC2=C(CCCC2=O)NC1=O,0,0.22899227,12164 -290507,CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)CC1,0,0.18408196,15061 -290525,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2C1=NC,0,0.14600721,17855 -290528,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2C1=NC,0,0.21540745,12958 -290531,CCCN=C1N(CC)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,0,0.11809181,19915 -290547,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)C(=NCc3ccccc3)N21,0,0.19119544,14542 -290645,CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1,0,0.70773447,1053 -290653,CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0,0.15327747,17263 -290681,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccccc2Br)[C@H]1c1ccccc1Br,0,0.4308895,4810 -290682,CC1=CC(=O)[C@@H](O)[C@@H](c2ccccc2Br)N1C,0,0.28698963,9236 -290699,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCCCC2)c1,0,0.46778193,4112 -290703,O=[N+]([O-])c1ccc(COc2cccc(CN3CCCCC3)c2)cc1,0,0.5845181,2316 -290704,O=[N+]([O-])c1ccc(COc2ccc(CN3CCCCC3)cc2)cc1,0,0.64563614,1587 -290775,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1,0,0.06480365,22971 -290786,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S,0,0.5311808,3045 -290793,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2CC(C)C)cc1,0,0.55800176,2644 -290811,COc1cc2c(c3ccccc13)CCCC2=O,0,0.5229998,3173 -290824,NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCC1,0,0.12363312,19479 -290829,O=[N+]([O-])c1ccc(Cl)cc1C=NNc1ccccn1,0,0.5652054,2562 -290859,CNC(=O)OCc1nc(SSC(C)(C)C)n(C)c1COC(=O)NC,1,0.16247635,16609 -290888,C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC,1,0.33681077,7375 -290951,COc1cccc(C(C#N)NCCCNC(C#N)c2cccc(OC)c2OC)c1OC,0,0.65683967,1472 -290959,O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21,0,0.683713,1251 -290960,COc1cc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)cc(OC)c1OC,1,0.8229666,315 -290963,O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO,1,0.5742552,2451 -290968,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0,0.8302437,282 -290973,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,0,0.5552367,2682 -291006,Cn1c(=O)c2[nH]c(CCC3CCCC3)nc2n(C)c1=O,0,0.27517813,9792 -291011,CN(N=O)c1ccc(C=C2C=Cc3ccccc32)cc1,0,0.6826311,1256 -291028,Cc1[nH]nc(C(=O)NN=Cc2ccccc2Cl)c1N=NN(C)C,1,0.39821124,5562 -291035,O=C1NC(c2cccc3ccccc23)Nc2ccccc21,1,0.8145096,366 -291062,CC(=O)Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],0,0.26289627,10348 -291084,NC(=S)NN=C1C=CCCC1,0,0.19121645,14539 -291088,NNC(=O)c1nnsc1-c1csnn1,0,0.39694288,5592 -291130,O=C1OCC2=C1C(c1ccc(Cl)cc1)c1cc3c(cc1O2)OCO3,0,0.8328772,272 -291149,CC1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.23867078,11636 -291174,COc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC,0,0.27234137,9936 -291175,COc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(OC)c(O)c2)cc1O,0,0.490184,3717 -291228,O=C1C=C(c2ccccc2)CO1,0,0.2213744,12599 -291233,CC(C)=N/N=C1/NC(=O)C(c2ccccc2)S1,0,0.21977091,12702 -291251,Cn1c(=O)[nH]c(=O)c2[nH]c(CO)nc21,0,0.12240288,19581 -291299,Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1)=N2,0,0.6113699,1961 -291300,COCCN1CCC(CO)C1,0,0.21611936,12910 -291346,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N,1,0.78422683,516 -291359,CCCc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1O,1,0.3637834,6543 -291362,O=C1CCCCC1Nc1ccc(Br)cc1,0,0.24551468,11240 -291388,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,0,0.31110102,8283 -291433,COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1,0,0.3815931,6024 -291434,Cn1c(=O)c2[nH]c(C(O)c3ccc(Cl)cc3)nc2n(C)c1=O,0,0.29187396,9033 -291439,COc1nc(=O)n(C2OC(CO)C(O)C2O)cc1C,0,0.25307286,10806 -291440,COc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,1,0.8970995,80 -291449,CN(C)c1ccc2c(c1[N+](=O)[O-])Cc1ccccc1-2,0,0.5469902,2810 -291463,COc1ccc(CCCN2CCC(CN3CCNC(=O)C3=O)CC2)cc1OC,0,0.14394599,18002 -291464,CCC(CC)CN1CCC(CN2CCNC(=O)C2=O)CC1,1,0.13863267,18358 -291467,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC(C)(C)C)CC1,0,0.21467009,13000 -291471,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCCCc2ccccc2)CC1,0,0.26302552,10341 -291475,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccccc2)CC1,0,0.21498713,12980 -291491,COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC,0,0.3649227,6501 -291506,COc1cccc(CN(C)CCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)c1,0,0.313383,8193 -291528,Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccccc3)O2)c(=O)[nH]c1=O,0,0.07710199,22484 -291561,COc1ccc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c1,0,0.14673932,17802 -291587,CN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O,1,0.73433024,837 -291588,CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1,0,0.6716155,1346 -291642,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0,0.39019707,5777 -291650,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0,0.39019707,5778 -291679,CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C,0,0.46740505,4119 -291682,CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,0,0.5673627,2530 -291689,O=C(O)c1cc(O)ccc1O,0,0.09170984,21722 -291705,COc1c(O)cc2c(c1O)[C@@H]1OC(CO)C(O)C(O)[C@H]1OC2=O,0,0.5068078,3447 -291706,C[As](C)(=O)O,0,0.2085592,13416 -291710,COP(=O)(NC(C)=O)SC,0,0.1498,17546 -291713,COc1cc(/C=C/C(=O)O)cc(OC)c1OC,0,0.15028073,17505 -291732,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14297551,18064 -291741,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.08171732,22271 -291742,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.100989915,21161 -291754,CC(C)C[C@@H](CNCC(=O)[C@H](CC(=O)O)NC(=O)c1[nH]cnc1C(=O)N[C@H](C[NH3+])CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.1179631,19929 -291759,CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.15668707,17022 -291763,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.09399267,21583 -291772,CC(=O)OC(C=C(C)C)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,0,0.76528114,621 -291799,COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O,0,0.70417786,1078 -291811,CN1C2CCC1CC(OC(=O)c1cccc(O)c1)C2,0,0.278566,9625 -291831,F[B-](F)(F)c1cc2ccccc2s1,0,0.30198961,8635 -291834,F[B-](F)(F)c1cncc2ccccc12,0,0.2465826,11184 -291835,F[B-](F)(F)c1cnc2ccccc2c1,0,0.2370903,11710 -291846,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0,0.28401476,9357 -291860,CC(=O)NC1=CC(=C[N+](=O)[O-])C=C1O,0,0.2828159,9410 -291902,COc1ccc(C2(C)C(C#N)C(=O)NC(=O)C2C#N)cc1,0,0.3598492,6667 -291908,COC1OC2COC(c3ccccc3)OC2C(O)C1NC(C)=O,0,0.16749132,16225 -291939,Oc1ccc2ccc(Cl)cc2c1,0,0.48173186,3855 -291953,O=C(Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)c1ccccc1,0,0.36258236,6592 -291986,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,0,0.40478027,5396 -291994,O=C1NC(c2ccccc2)C(c2ccccc2)N1,0,0.29915634,8762 -292009,CC(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0,0.27995935,9549 -292022,COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)cc1[N+](=O)[O-])=NCC2,0,0.6575978,1466 -292058,O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O,0,0.20317762,13742 -292059,CCOC(=O)Nc1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O,0,0.44334313,4584 -292063,O=C(Nc1cc([N+](=O)[O-])c2[nH]c(=O)c3ccccc3c2c1)C(F)(F)F,0,0.46281138,4192 -292073,COC(=O)C1=NNC(C(=O)OC)C1c1ccccc1,0,0.13660808,18507 -292082,CCCC1CCCCC12C(=O)NC(=O)NC2=O,0,0.13312355,18756 -292115,CCOC(=O)C1=C(O)C(=O)C(C(=O)OCC)C1,0,0.12806821,19138 -292125,N#CCOc1ccccc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O,0,0.13160744,18863 -292127,COc1cc(OCc2ccccc2)c2c(CCC(=O)O)cc(=O)oc2c1,0,0.3696936,6366 -292134,O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1,0,0.22375058,12462 -292198,O=C1CC2CC1C(C(=O)O)C2C(=O)O,0,0.12934975,19034 -292207,COc1ccccc1C=NN=C1c2ccccc2-c2ccccc21,0,0.8218893,320 -292235,Cc1cc(N=Nc2ccccc2)cc(C)c1NC(=O)C(F)(F)F,0,0.4009095,5503 -292258,Cc1cc(C)c(C)c(C(=O)C(=O)c2ccccc2)c1,0,0.3895813,5791 -292275,COc1ccccc1C=NN1C(=O)CSC1=S,0,0.3612074,6623 -292283,O=C(NCCc1ccccc1O)c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.24251142,11420 -292334,COc1cc2c(cc1NC(=O)C(Cl)Cl)-c1ccc(NC(=O)C(Cl)Cl)cc1C2,0,0.5748494,2439 -292340,Cc1c(Cl)cccc1Nc1n[nH]c(=S)s1,0,0.36757404,6426 -292349,Clc1ccccc1N=Nc1ccccn1,0,0.37879923,6098 -292368,CCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O,0,0.2085989,13411 -292404,O=S(=O)(CCNCc1ccccc1)NC1CCCCC1,0,0.20124315,13867 -292430,O=S(=O)(c1ccc(Br)cc1F)N1CCCCC1CCO,0,0.2834002,9389 -292437,O=C(Cn1cc(COc2ccc(Br)cc2[N+](=O)[O-])nn1)c1ccc(O)cc1,0,0.45331576,4364 -292458,CCCCCCCCNS(=O)(=O)CCNC1CC1,0,0.09804773,21326 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/metrics.json deleted file mode 100644 index b476124ba012d7d0bba81e6bfbf4a55d2e2f8f1d..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:c83ee97e8eb40a5d583ceae576b5235b901b2a3ca8b387bbf4a4fcd2173e9fdf -size 1546 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/predictions.csv deleted file mode 100644 index 899c459b7d5041b95ef7a1ce55b68226e201b6e6..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_2/predictions.csv +++ /dev/null @@ -1,23414 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -3,Clc1ccccc1-c1nc(-c2ccncc2)no1,0,0.20325199,13808 -9,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.18010788,15393 -44,NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.21548106,13014 -70,NCC1(CC(=O)O)CCCCC1,0,0.14130533,18249 -98,CNCCC(Oc1ccccc1OC)c1ccccc1,0,0.2801042,9670 -107,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,0.5565262,2685 -113,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.18433851,15067 -150,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.46813467,4140 -162,CN1C(C)(C)CCCC1(C)C,0,0.20903468,13419 -164,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.14920504,17643 -169,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0,0.1085372,20590 -172,Nc1nc2cc(Cl)ccc2o1,0,0.3043519,8620 -176,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.47673512,3968 -191,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0,0.29791793,8901 -196,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.8083482,411 -261,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0,0.34286556,7274 -263,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.3188414,8111 -296,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0,0.197876,14146 -302,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,0.24797988,11169 -314,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0.47969595,3909 -323,CNCCCC1c2ccccc2C=Cc2ccccc21,0,0.31724697,8165 -337,C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C,1,0.62587017,1772 -349,Cn1cc[nH]c1=S,0,0.17196345,15981 -357,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12,0,0.18170854,15269 -363,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.17669106,15653 -400,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.2042259,13737 -402,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.43436715,4834 -411,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.23309977,11938 -416,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.36289644,6642 -419,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]12C,0,0.15658158,17110 -427,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O,0,0.28828672,9302 -430,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4,0,0.5600619,2630 -439,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0,0.32870254,7760 -451,CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0,0.1936192,14414 -461,CC[C@H](CO)NCCN[C@@H](CC)CO,0,0.18222831,15231 -496,CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CCl)O1,0,0.4432279,4653 -503,O=P1(NCCCl)OCCCN1CCCl,0,0.077107094,22372 -516,C[N+]1([O-])[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.16775562,16300 -550,C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0,0.21853684,12825 -563,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0,0.52203757,3190 -566,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.17924471,15455 -604,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.5582471,2657 -625,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,0,0.29275957,9110 -636,CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0,0.49559632,3627 -643,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.17974074,15417 -646,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.44474605,4625 -678,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0,0.09983089,21109 -680,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-],0,0.35438365,6885 -717,C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1,0,0.2630855,10450 -730,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.13540009,18687 -736,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.17944495,15437 -737,CNCCCCOc1ccccc1Cc1ccccc1,0,0.36275,6646 -741,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0,0.3837552,6028 -764,CN(C)C(=N)N=C(N)N,0,0.14813715,17715 -771,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.25950506,10603 -783,CC(N)C12CC3CC(CC(C3)C1)C2,0,0.425274,5017 -788,C[N+](C)(C)c1ccccc1,0,0.23365575,11917 -801,C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O,0,0.6583492,1476 -802,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.3757179,6273 -822,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,0,0.58179677,2298 -833,COc1ccc([C@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0,0.5001298,3541 -834,CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N,0,0.113214016,20296 -856,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,0,0.5058963,3437 -874,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,0,0.5275529,3098 -879,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0,0.19443639,14354 -895,C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC,0,0.71485704,978 -962,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1nnc(C)s1)C(F)(F)F,0,0.083050326,22070 -963,CC(C)(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)(C)C)C1c1ccco1,0,0.22485276,12436 -988,Cc1cnc(Sc2ncccc2[N+](=O)[O-])nc1,0,0.41997132,5141 -999,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC,0,0.27979654,9678 -1006,CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1,0,0.76023483,645 -1060,CCCCCC(=O)Nc1nc2ccccc2[nH]1,0,0.28545767,9426 -1064,CCCCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.4161072,5238 -1072,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC)C3=O)s1,0,0.24100229,11554 -1073,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,0,0.1234247,19556 -1097,CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COCC)s2)cc1,0,0.14975874,17599 -1098,CC(C)(C)NC(=O)CSc1ccc(C(C)(C)C)cc1,0,0.22839819,12220 -1120,COc1ccc2cc(C(=O)NCCO)sc(=O)c2c1OC,0,0.27193108,10049 -1126,Nc1nc(SCc2ccccc2Cl)ns1,0,0.34121576,7328 -1141,CCO/C=C1/C(=O)N(C(C)=O)c2ccccc21,0,0.39283493,5794 -1212,CCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.15795344,17011 -1219,CCOc1ccc(N=C(NC#N)SCC)cc1,0,0.24186316,11494 -1244,Cc1c(N2C(=O)c3ccc(F)cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.194939,14324 -1270,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.13457574,18747 -1274,Cc1cccc(CSc2nnc(N)n2-c2ccccc2)c1,0,0.25690743,10723 -1295,CC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCCC[C@@H]21,0,0.19696464,14196 -1313,CC1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1,0,0.39247718,5811 -1321,COC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.15111622,17495 -1344,Cc1ccccc1-n1nc(C(=O)c2cccs2)cc(-c2nc3ccccc3[nH]2)c1=N,0,0.8859586,147 -1345,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C,0,0.80030346,450 -1347,Cc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2=O)cc1C,0,0.21247807,13199 -1368,O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(C(F)(F)F)c1,1,0.47666267,3974 -1392,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.17490342,15777 -1395,COc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21,0,0.71432865,986 -1402,COc1cc(-c2ccccc2)nc2ccccc12,0,0.6479554,1566 -1403,Brc1ccccc1,0,0.26213482,10492 -1411,CCc1ncc(C)nc1CC,0,0.13492718,18722 -1430,COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1C,0,0.35187852,6974 -1432,Cc1ccc(S(=O)(=O)N(CCC#N)C2CCCCC2)c2nsnc12,0,0.11528321,20145 -1450,CCN(CC)C(=O)c1ccc(-c2ccccc2)cc1,0,0.27570677,9872 -1451,COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1OC,0,0.1711316,16034 -1491,CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(=O)[nH]2)sc2c1CCCC2,0,0.36397076,6607 -1509,O=C(O)CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.103708304,20876 -1519,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16132827,16769 -1534,O=c1oc2ccccc2c(Nc2cccc(O)c2)c1[N+](=O)[O-],1,0.605485,2017 -1536,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.14144282,18235 -1540,CCOC(=O)C1CCCC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.114540964,20194 -1545,O=C(O)CCCCCCNS(=O)(=O)c1ccccc1,0,0.20745215,13523 -1550,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N(CCCl)CCCl)cc12,0,0.6111391,1955 -1595,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14144841,18233 -1596,CC(C)(C)N=Cc1cc(-c2ccccc2)sc1O,0,0.7171823,956 -1601,CCCCCCc1cc2cc(C(=O)NCc3ccccc3)c(=N)oc2cc1O,1,0.8763786,167 -1604,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.22051774,12675 -1608,Cc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.24003267,11606 -1613,O=C(O)CCCCCN1C(=O)C2CCCCC2C1=O,0,0.084945254,21969 -1615,Cc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.1940713,14378 -1623,O=C(O)c1ccoc1CN1CCCCC1,0,0.10277998,20926 -1658,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1,1,0.31183878,8352 -1673,CCOc1ccccc1C(=O)NC(CO)C(=O)O,0,0.16712095,16353 -1696,CCOc1ccc(N(CC(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.09350218,21508 -1702,CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)ccc12,0,0.6705071,1364 -1734,Cc1nn(CC(=O)O)c(=O)c2ccccc12,0,0.11959522,19829 -1756,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.22647247,12332 -1758,CC1=C(C)CC(C(=O)NCCc2ccccc2)C(C(=O)O)C1,0,0.15748428,17042 -1761,CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1,0,0.22555411,12396 -1767,CN(C)c1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-],0,0.20384789,13766 -1777,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.26097012,10544 -1795,CCN(Cc1ccccc1)C(c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1CCOC,0,0.32493144,7889 -1801,COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.1011988,21026 -1804,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.13901408,18409 -1811,Cc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.23134522,12043 -1824,CC(C)C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.16367713,16591 -1847,Cc1cccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc12,0,0.5455304,2851 -1860,CC(C)CNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.42498064,5023 -1861,Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.116689235,20035 -1869,CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.094823405,21441 -1880,COCCNC(=O)C(=O)N/N=C/c1ccccc1C(F)(F)F,0,0.20903455,13420 -1891,O=C(c1cccc(Br)c1)N1CCN(C(=O)c2cccc(Br)c2)CC1,0,0.31397432,8263 -1911,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1,0,0.17350547,15878 -1915,O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.0786081,22311 -1923,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.2935269,9079 -1948,COc1cc(C(=O)N2CCCc3ccccc32)cc(OC)c1OC,1,0.47195658,4063 -1962,CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14628445,17853 -1983,CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2332854,11933 -1987,CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.27671883,9813 -2037,COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)c1,0,0.25854972,10653 -2070,CCOC(=O)CSc1nsc(SCC(=O)OCC)c1C#N,0,0.24133396,11531 -2080,Cn1ccnc1SCC(=O)Nc1ccccc1,0,0.071772635,22599 -2086,COc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.34136012,7322 -2097,COCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.45282868,4463 -2102,O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.30734056,8498 -2167,COc1ccc(OCC(=O)OC(C)CN2CCOCC2)cc1,0,0.19962151,14040 -2187,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.09655538,21340 -2190,Cc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1,0,0.25285885,10918 -2200,COc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1,0,0.3309,7675 -2208,O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.22222264,12581 -2225,CCOc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O,0,0.48214036,3860 -2281,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1,0,0.10826696,20604 -2294,CCOc1ccc(CNCc2cccnc2)cc1,0,0.30760396,8485 -2306,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1,0,0.39408898,5765 -2329,O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccccc1,0,0.6945226,1155 -2337,COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1,0,0.1211266,19726 -2339,CCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.14292899,18101 -2348,CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.15837254,16983 -2356,COc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.2290643,12186 -2376,Cc1ccc2nc(NCCCO)[nH]c2c1,0,0.39785898,5681 -2381,CCOC(=O)C1CCN(CCC(=O)Nc2ccccc2Cl)CC1,0,0.11272109,20333 -2409,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)CC1CCCO1,0,0.30553627,8574 -2410,CN1CCN(C(=O)c2ccccc2NC(=O)C(C)(C)C)CC1,0,0.16141501,16764 -2421,O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)C1,0,0.211449,13275 -2438,O=C1CC(c2c[nH]c3ccccc23)C(=O)N1c1ccccc1,0,0.40072635,5603 -2476,CCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1-c1ccccc1,0,0.22179335,12606 -2478,Cc1ccc(C)c(N(C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCC2)c1,0,0.17633642,15679 -2488,CCCCNC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.16144188,16758 -2524,O=C(Nc1nnc(-c2ccccc2F)s1)C1CCCO1,0,0.30676365,8530 -2526,CC(C)CCn1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,0,0.11197304,20383 -2532,CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.5682724,2497 -2551,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.28436938,9485 -2585,COc1cccc2cc(C(=O)N(Cc3ccccc3)CC3CCCO3)c(=O)oc12,0,0.35846975,6777 -2590,CCCN(CCC)CC(=O)NCC1(c2ccccc2)CCOCC1,0,0.1565703,17111 -2594,Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.122390874,19635 -2619,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3)C2)n1,0,0.27783152,9755 -2646,CCOc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.16544513,16457 -2663,CCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.09492328,21433 -2664,COc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.17607982,15701 -2666,Cc1ccc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.13715589,18563 -2676,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)c(C)c1,0,0.26183397,10505 -2717,CC1CC(C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1,0,0.06041344,22975 -2724,CCCCCCN=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.1779653,15545 -2744,CC1CCCN(CC(O)CN)C1,0,0.22103293,12642 -2830,COc1ccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.15535557,17193 -2867,CC1CC(C)CN(CC(=O)Nc2ccc3c(c2)OCCO3)C1,0,0.167464,16324 -2880,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.09950274,21136 -2888,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.08855938,21789 -2891,CCN(CC)CCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.107981525,20623 -2901,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.23015906,12117 -2911,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2,0,0.36474082,6583 -2924,CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.29638347,8955 -2945,O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,0,0.24951926,11077 -2962,N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1,0,0.69659406,1133 -3001,CCNC(=O)Cn1cc(C#N)c2ccccc21,0,0.22517426,12423 -3002,CC(CC(=O)Nc1nncs1)c1ccccc1,0,0.11761378,19984 -3015,CCN(CC)C(=O)N1CCn2c(nc3ccccc32)C1,0,0.12716703,19297 -3018,COCCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.13046445,19042 -3051,Cc1ccccc1C(=O)NC1CCN(C(=O)N2CCOCC2)CC1,0,0.06330616,22888 -3069,COc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.119614884,19825 -3077,O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1,0,0.11770394,19978 -3093,COc1ccccc1-c1ccc(Nc2cccc(C(F)(F)F)c2)nn1,0,0.5926174,2150 -3104,CCOC(=O)c1c(NC(=O)COC)sc(C)c1C,0,0.2959575,8974 -3112,CCc1cc2c(NCC3CCCO3)nc(C)nc2s1,0,0.51134944,3357 -3115,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccc1,0,0.49958616,3550 -3134,NC(=O)C1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.15018174,17563 -3157,CCC(C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.14377506,18034 -3167,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1,0,0.20283076,13848 -3172,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1)OCO2,0,0.23060834,12091 -3184,CCN(CC)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.24903587,11102 -3205,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1,0,0.10712363,20670 -3218,O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.151299,17475 -3229,O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O,0,0.15785822,17017 -3236,CCCCc1ccc(-c2ccc(Br)cc2O)nc1,0,0.60786873,1991 -3251,CC(Sc1ccccn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.11283698,20326 -3252,O=C(O)CCC(=O)NC1CCCCC1,0,0.08445971,21989 -3258,O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13779175,18512 -3277,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.055424113,23110 -3281,Cn1ccnc1SCC(=O)Nc1cccc(O)c1,0,0.07619502,22409 -3285,Cc1ccccc1C(=O)N1CCC(C(=O)O)CC1,0,0.09513104,21421 -3289,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.11735259,20002 -3290,COc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1,0,0.10013479,21088 -3304,CCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br,0,0.23988418,11618 -3312,O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(Br)cc1,0,0.39862522,5653 -3320,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2)cc1,0,0.18107274,15312 -3334,Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1,0,0.49442038,3645 -3339,CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)NC1CCCCC1,0,0.30227244,8715 -3366,CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1,0,0.21209504,13231 -3391,CCOc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1,0,0.7299425,859 -3406,CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O,0,0.14719622,17775 -3410,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C,0,0.42433023,5041 -3430,Cc1ccc(S(=O)(=O)CCC(=O)O)cc1C,0,0.15076342,17526 -3446,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.14931491,17634 -3470,COc1ccccc1NC(=O)N(CCN1CCCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.27448952,9933 -3479,Cc1cc2ncn(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2cc1C,0,0.39303988,5790 -3485,Cc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12,0,0.21531215,13028 -3494,Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1,0,0.7579522,662 -3516,Cc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.21119586,13289 -3520,O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCCCC1,0,0.18942575,14700 -3525,CCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.092327066,21567 -3527,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,0,0.13715634,18562 -3557,O=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.19311096,14450 -3564,CC(C)c1c(O)nc(SCCN2CCOCC2)[nH]c1=O,0,0.16816364,16258 -3573,CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.1550525,17214 -3579,COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.16062453,16826 -3582,O=C(O)CN1C(=O)SC(Nc2ccccc2)C1=O,0,0.14733045,17765 -3596,CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12,0,0.62230647,1812 -3615,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)CC1,0,0.116744295,20030 -3617,COc1ccc(CSc2nnc(CNS(C)(=O)=O)o2)cc1,0,0.16327712,16627 -3631,COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1,0,0.40441948,5508 -3647,COc1ccc(S(=O)(=O)n2nc(C)cc2C)c(C)c1C,0,0.2615945,10516 -3662,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.114903785,20170 -3671,O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccco1,0,0.23427513,11884 -3672,CCOC(=O)COc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1939878,14388 -3701,COCc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.37780505,6212 -3702,COc1ccc(-c2nc3nc(C)cc(=O)n3[nH]2)cc1,0,0.26608056,10290 -3733,COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.15588816,17158 -3739,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1,0,0.1373406,18549 -3744,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.3253529,7875 -3753,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.07289886,22550 -3756,COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl,0,0.17253743,15951 -3774,Cc1cc(C)c(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.13913274,18404 -3777,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,1,0.13832743,18463 -3796,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.18627462,14917 -3810,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.11938874,19842 -3828,COc1ccc(Nc2nc(=O)[nH]nc2C)cc1,0,0.28112152,9632 -3834,CCOc1cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O,0,0.32474717,7894 -3848,CC(C)N1CC(C(=O)O)CC1=O,0,0.14295913,18098 -3851,Cc1ccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c(C)c1,0,0.34602156,7167 -3945,CC(C)c1ccc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc1,0,0.3104225,8390 -3963,COCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.18250898,15211 -3981,CCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1,0,0.12066149,19752 -3982,Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1,0,0.6998129,1103 -3988,Cc1cc2c3c(c1C)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.5491164,2793 -3992,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1OC,0,0.09849845,21208 -4000,COCCNS(=O)(=O)c1ccccc1,0,0.24704428,11219 -4001,CCc1ccc2nc(Nc3nc(COC)cc(=O)[nH]3)nc(C)c2c1,0,0.51306933,3333 -4005,Cc1ccc(S(=O)(=O)NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.4882473,3765 -4009,O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1Cl)OCCO3,0,0.3852167,5990 -4019,Cc1[nH]c2ccc(C(=O)O)cc2c1C,1,0.29661554,8945 -4027,CC(C)COC(=O)N1CCCC1C(=O)O,1,0.10610042,20731 -4046,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.060803484,22961 -4050,CCOc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12,0,0.59882826,2091 -4057,CCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14339474,18066 -4063,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2335242,11924 -4069,CS(=O)(=O)N(CC(N)=O)c1cccc(Br)c1,0,0.1608799,16802 -4070,Cc1[nH]c2ccccc2c1SCC(=O)O,0,0.20877555,13439 -4098,COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC,1,0.22347043,12513 -4131,N#CCCN(Cc1cccnc1)C(=O)Nc1ccccc1,0,0.12368113,19532 -4148,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C,0,0.21506597,13040 -4155,C=CCSc1nnnn1-c1ccc(OC)cc1,0,0.14985032,17587 -4165,c1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.26148975,10522 -4169,CCCOc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.62523866,1778 -4179,CCOC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.28973165,9238 -4181,Cc1nnc(C)n1/N=C/c1ccc(O)cc1,0,0.33228073,7635 -4189,COCc1ccc(O)c2ncccc12,1,0.40688145,5442 -4195,O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12,0,0.10374153,20872 -4216,O=C(O)c1cccc(NCc2cccnc2)c1,0,0.13023335,19061 -4240,O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1,0,0.17002599,16123 -4242,CCOC(=O)c1cnc(SCC(C)C)nc1N,0,0.15601146,17151 -4247,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1,0,0.14598712,17871 -4290,CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.41221863,5328 -4291,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1,0,0.15522385,17204 -4320,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1cnccn1)c1ccc(F)cc1,0,0.2829223,9547 -4333,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)c2csnn2)cc1,0,0.091852516,21587 -4383,COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1,0,0.47106686,4074 -4409,CC(C)CNC(=O)CCCc1c[nH]c2ccccc12,0,0.19841099,14113 -4414,Cc1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.2530364,10908 -4423,CC(C)(C)S(=O)(=O)c1nc2ccccc2s1,0,0.2881642,9308 -4431,CC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.37741843,6225 -4462,COc1ccccc1CNC(=O)CC(C)C,0,0.13233016,18920 -4469,ClCCNc1nc2ccc(Cl)cc2[nH]1,0,0.6187888,1862 -4477,Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,0,0.3566225,6822 -4482,CC1CN(O)C2CCc3c(no[n+]3[O-])C12O,0,0.22583644,12378 -4495,CCC(=O)NCCc1c[nH]c2ccccc12,0,0.101689994,20990 -4513,CC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.15817396,16999 -4527,COc1ccc(NC(=O)c2ncn[nH]2)cc1,0,0.13684322,18589 -4530,O=C(CCN1CCCC1)Nc1ccccc1,0,0.17414606,15835 -4536,C=CCC(C)(NCc1ccccc1)c1ccco1,0,0.17800865,15542 -4541,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC,0,0.08207432,22120 -4543,CCN(CC)c1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,1,0.726402,887 -4565,C=CCN1C(=O)CN=C1Nc1ccccc1,0,0.09856704,21207 -4566,CC1CCCN(C(=O)CSc2nc3ccccc3o2)C1,0,0.10067311,21063 -4576,Cc1ccccc1CSc1nsc(N)n1,0,0.2720775,10044 -4600,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1,0,0.08852607,21794 -4605,Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1,0,0.82661116,336 -4618,CC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1,0,0.43642706,4795 -4625,CCOC(=O)c1c(NC(C)=O)sc2c(OC)cccc12,0,0.4684382,4129 -4627,CCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.47310406,4037 -4628,CCOC(=O)CNc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.6133382,1926 -4640,COc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1,0,0.38116583,6102 -4646,Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O,0,0.69648933,1134 -4664,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1Cl,0,0.30897492,8431 -4677,CC(C)(C)c1cnnn1-c1ccc(C=O)cc1,0,0.36735412,6504 -4694,CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.5231122,3165 -4696,COc1ccc(/C=N/c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1,0,0.79123104,490 -4701,Cc1ccccc1NC1=CC(=O)CC(C)(C)C1,0,0.17780243,15554 -4710,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1,0,0.26053008,10563 -4732,O=C(CCc1ccccc1)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl,0,0.73607445,801 -4765,COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O,0,0.38064653,6119 -4780,FC(F)(F)c1cc(-c2ccccc2)nc2ncnn12,0,0.3616,6681 -4788,O=C(CNC(=O)c1cccs1)c1ccc(F)cc1,1,0.26271594,10467 -4796,CCc1ccccc1NC(=O)CSc1nnc(Cn2nnc3ccccc32)n1C,0,0.15585575,17160 -4817,Cc1ccn2c(NC(=O)c3ccco3)c(-c3ccccc3)nc2c1,0,0.665505,1409 -4819,CC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1,1,0.7330967,825 -4847,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1,0,0.16510463,16483 -4852,O=C(NCc1ccco1)c1sc2cc(F)ccc2c1Cl,0,0.43004423,4923 -4857,COC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.45752442,4349 -4873,CCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)CCl)cc1[N+](=O)[O-],0,0.5255525,3127 -4877,Cc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.23241828,11978 -4878,Cc1ccc(-n2c(-c3cccc(C)c3)n[nH]c2=S)cc1,1,0.3481412,7092 -4890,COc1ccc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.09412429,21470 -4895,CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.09506491,21425 -4905,COc1ccc(CCNC(=O)Cn2nnc(-c3ccccc3F)n2)cc1OC,0,0.14329296,18078 -4911,CCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.2049096,13692 -4913,CCS(=O)(=O)CCSC(=N)N,0,0.2946102,9026 -4938,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccccc2)C1,0,0.08762607,21833 -4953,CC(C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.16239682,16697 -4963,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1,0,0.32556495,7865 -4988,COc1ccccc1CNc1cc(C)ccc1C,0,0.37987632,6147 -4995,O=c1cc(N2CCOCC2)c2ccccc2o1,0,0.25316325,10900 -5000,CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.16650265,16398 -5003,Cn1c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21,0,0.6014708,2062 -5013,CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.22139628,12627 -5015,COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1,0,0.58547765,2239 -5048,CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.74876225,715 -5051,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.4568541,4360 -5067,CCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)OCC,0,0.21981463,12722 -5107,CC(=O)CC(C)(C)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.16787054,16289 -5138,CC(O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.3036736,8648 -5151,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.34695756,7137 -5158,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1,0,0.09826649,21224 -5167,CCOc1ccc2nc(NCCCO)[nH]c2c1,0,0.4883047,3764 -5170,CCCCCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C,0,0.3527838,6937 -5183,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.24171512,11503 -5195,Cc1nn(-c2ccc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.51374584,3327 -5211,COc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.20108435,13948 -5243,CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,0,0.2346163,11870 -5259,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1,0,0.31965578,8080 -5293,CCN(CC)C(=O)CSc1nc2ccccc2o1,0,0.30409372,8627 -5310,CCCCNC(=O)N(O)C1N(CCCC)C(=O)N(CC(=O)OC)C1(C)C,0,0.1310509,18998 -5312,COc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O,0,0.42082977,5122 -5315,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1,0,0.30902186,8427 -5325,CCOC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.26631054,10278 -5343,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1,0,0.22187398,12598 -5344,Cc1c(NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15539637,17190 -5379,O=C(NCc1ccccc1)c1ccco1,0,0.21767248,12873 -5411,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.14578082,17884 -5422,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccc(Cl)cc2)c1C#N,0,0.3234914,7937 -5448,Cc1sc2nc3n(c(=O)c2c1C)CCCCC3,0,0.23655806,11780 -5461,CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCCl)CCCl)c1,0,0.41063428,5361 -5501,CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1,0,0.4372087,4772 -5502,COc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1,0,0.1416975,18208 -5506,COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC,0,0.14484212,17959 -5510,O=C(NCC1COc2ccccc2O1)c1cc2ccccc2o1,0,0.41242325,5325 -5528,Cc1cc(NCc2ccccc2)nc2ccccc12,0,0.5457072,2848 -5545,Cn1c(NN)nc2sc3c(c2c1=O)CCC3,0,0.5636585,2568 -5581,CCCCN(CCCC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.19606838,14256 -5598,O=C(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.19489907,14328 -5607,CCCCS(=O)Cc1ccccc1,0,0.265424,10322 -5644,Nc1ccc(-n2nncc2-c2ccccc2)cc1,0,0.3959118,5736 -5652,Cc1cccc(C)c1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.27605793,9856 -5662,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1,0,0.25685763,10726 -5665,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)sc(C)c1C,0,0.62286913,1807 -5672,CCC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.23801294,11702 -5677,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2,0,0.34590587,7169 -5713,CCNc1nc(NCC)nc(OCCOC(C)=O)n1,0,0.19015159,14646 -5765,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1,0,0.6685481,1381 -5777,CN(C)CCCNC1=CC(=O)OC12CCCCC2,0,0.20989138,13362 -5784,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.1443434,17994 -5795,Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.20784596,13499 -5796,CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)CC)c2cccn2C)cc1,0,0.2509477,11017 -5820,CCC(C)N=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.1691871,16180 -5840,O=C(NCc1ccccn1)C1C2C=CC(C2)C1C(=O)Nc1ccc(F)cc1,0,0.20376627,13773 -5857,O=C(NCCCCNC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1,0,0.30584413,8562 -5883,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.10352,20888 -5888,O=c1c2ccccc2ncn1-c1cccc(Cl)c1,0,0.43836588,4744 -5915,CCCn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.29423675,9043 -5917,O=C(Cc1ccccc1)Nc1nc2ccccc2s1,0,0.35433614,6887 -5939,COc1cccc(NC(=O)COc2ccc(C)cc2)c1,0,0.24367128,11395 -5949,S=c1nc(-c2ccccc2)oc2c1CCCC2,0,0.30451107,8614 -5950,CCN(CC)C(=O)CSc1nnc(-c2ccco2)o1,0,0.15113975,17493 -5960,CCCCCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21,0,0.73018694,857 -5985,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)OC1CCCCC1,1,0.14843333,17695 -5987,CCNc1nc(NCC)nc(SCCOC(=O)c2ccccc2)n1,0,0.34436956,7222 -5989,CCOc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.34528813,7191 -5994,COc1ccc(-c2nnc(SCc3cccnc3)o2)cc1,0,0.20660788,13584 -6018,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C,0,0.3432521,7258 -6019,COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl,0,0.43681884,4783 -6030,COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC,0,0.70874673,1031 -6042,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1,0,0.5177529,3255 -6045,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)cc1,0,0.23646976,11784 -6061,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,0,0.24679896,11238 -6065,COc1cccc(-c2ncc3ccccn23)c1,0,0.39443552,5760 -6072,Cn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21,0,0.21584721,12996 -6108,O=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18760793,14827 -6152,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,0,0.28158417,9612 -6161,Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.25552627,10787 -6169,Cc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1,0,0.2912691,9177 -6173,COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.21149209,13267 -6193,O=C(N1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.10460644,20818 -6194,CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O,0,0.23706104,11747 -6218,COCCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O,0,0.06956297,22690 -6225,COC(=O)CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.16032708,16849 -6233,CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,0,0.27013588,10123 -6235,CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cn1,0,0.15163213,17449 -6241,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccco1,0,0.5836154,2267 -6244,COc1ccccc1OCCSc1nnnn1C1CCCCC1,0,0.14371663,18037 -6252,CC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.1820118,15251 -6274,CCC(C)OC(=O)C1=C(C)OC23OC(N)=C(C#N)C12C(=O)c1ccccc13,0,0.5428885,2892 -6280,CC(C)n1c(-c2cccs2)nc2ccccc21,0,0.36854255,6475 -6287,CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2,1,0.6880625,1207 -6292,CC(C)N1CC(C(=O)Nc2ccccc2)CC1=O,0,0.15439439,17261 -6311,CCn1c(NC(=O)C2CCCCC2)nc2ccccc21,0,0.2622592,10485 -6329,CCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.08388568,22017 -6344,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1,0,0.41644388,5226 -6350,COc1ccccc1Nc1ncnc2ccc(C)cc12,0,0.6361962,1674 -6354,Clc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.47579283,3984 -6368,CCC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.38601005,5975 -6373,CC1=C(C(=O)N(C)C)C(c2cccs2)NC(=O)N1,0,0.133385,18845 -6378,CCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,0,0.42204654,5098 -6389,CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.14156716,18226 -6401,COc1ccc(NC(=O)CC2COc3ccccc3O2)c(OC)c1,0,0.22823317,12229 -6413,NC(=O)CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.12432041,19484 -6419,N#CCCn1c(C2CCCCC2)nc2ccccc21,0,0.2922908,9131 -6423,CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.5405423,2923 -6424,CCOC(=O)CC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1,0,0.3121372,8340 -6434,Cc1ccccc1CNCc1cccnc1,0,0.24643318,11252 -6438,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.34353736,7251 -6440,Cc1cc(NC(=O)Nc2ccc(F)cc2)no1,0,0.19637278,14233 -6443,CN(C)c1nc(C#N)nc(N2CCOCC2)n1,0,0.25480247,10825 -6450,CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.37676966,6244 -6462,CCc1nc(-c2ccc(C)nc2OC)no1,0,0.21363893,13134 -6467,COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1,0,0.39593545,5735 -6495,O=C(COC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.20693715,13559 -6500,Cc1c(NC(=O)N(C)C)c(=O)n(-c2ccccc2)n1C,0,0.090668455,21663 -6504,CCOc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.2856099,9417 -6516,CC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,0,0.20180346,13911 -6527,C=C(C)CC(NCc1ccco1)c1ccc(OC)cc1,0,0.30876553,8436 -6528,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1,0,0.104654,20814 -6554,Cc1cccc(C(=O)NCC2CCCO2)c1,0,0.14284539,18108 -6573,COc1ccc(Cl)cc1Nc1nc(C)cc(C)c1C(N)=O,0,0.56998295,2466 -6580,Cc1cc(C)c(C#N)c(N2CCOCC2)n1,0,0.30206847,8722 -6603,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.07882272,22300 -6632,CCSc1nnc2nc(C)cc(C)n12,0,0.12514962,19428 -6644,COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.79181814,488 -6663,O=C(COC(=O)c1cccnc1)Nc1ccccc1,0,0.09998286,21101 -6670,CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.23130906,12049 -6738,COc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccco1,0,0.38439468,6013 -6752,Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.2529783,10911 -6756,Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1C,0,0.25901014,10630 -6761,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.21900655,12780 -6764,COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1,0,0.30100015,8758 -6766,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1,1,0.28302187,9537 -6780,Cc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1,0,0.52747005,3099 -6805,CCN(CC)CCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.5659412,2536 -6832,CC1=C(C(N)=O)C(c2sccc2C)n2nnnc2N1,0,0.19837314,14116 -6853,Cc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.24839318,11143 -6858,O=C(Nc1ccccn1)c1cccs1,0,0.21856344,12823 -6870,Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)s1,0,0.44373378,4644 -6873,COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.38032776,6130 -6884,O=c1cc(O)n(-c2ccccc2)c(=S)[nH]1,0,0.2381384,11694 -6888,COCC(=O)Nc1nc2ccccc2s1,0,0.21106409,13299 -6902,Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1,0,0.22248353,12563 -6908,COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.51047593,3368 -6919,Cc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1,0,0.31561777,8208 -6953,CC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.38239974,6057 -6963,O=C(Nc1cccnc1)c1ccc(F)cc1,0,0.13649303,18610 -7009,O=C(c1ccccc1)N1CCC(O)(c2cccnc2)CC1,0,0.17696626,15631 -7048,Cc1cc(C=O)c(C)n1CC1CCCO1,0,0.24524605,11306 -7050,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.2079596,13491 -7055,CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.34013787,7369 -7057,CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.43239507,4878 -7067,CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC,0,0.2767448,9810 -7079,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3OC)c(C)nn2c1C,0,0.54417384,2870 -7081,Cc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1,0,0.106708586,20694 -7083,CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1,0,0.22676767,12317 -7088,CCCC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.14302965,18092 -7093,COCCCNc1cc(C)nc2ccccc12,0,0.2995728,8827 -7106,CC(=O)C1=C(O)C(=O)N(CCNCCO)C1c1ccccc1,0,0.11853095,19901 -7111,CCNC(=O)CC1SC(=Nc2ccc(C)cc2)N(CC)C1=O,0,0.121601745,19693 -7128,COc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1,0,0.07773838,22349 -7134,O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16604486,16422 -7144,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C,0,0.14997862,17579 -7147,CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1,0,0.03131994,23397 -7159,COC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1,0,0.22184227,12600 -7215,Cc1ccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)cc1,0,0.27425408,9947 -7222,COc1cccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)c1,0,0.24443376,11356 -7237,O=C(CSc1nnnn1C1CCCC1)Nc1ccc(F)cc1,0,0.0926881,21545 -7239,COc1ccc(OCCc2nnc(N)s2)cc1,0,0.20237821,13874 -7247,CCN(CC)c1ccc(C=Nc2ccc(C)cc2)c(O)c1,0,0.7476641,721 -7280,CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12,1,0.37678435,6243 -7284,Cc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2C,0,0.24726175,11210 -7296,Cn1nc2c(c1C(=O)O)CCCC2,0,0.08419426,21999 -7326,CCOC(=O)/C(C#N)=C\c1c(C)cc(C)c(COC(C)=O)c1C,0,0.5113134,3359 -7342,Cc1ccc(S(=O)(=O)CC(=O)NC(C)(C)C)cc1,0,0.18313465,15171 -7356,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.15595119,17154 -7373,CCc1ccc2oc(C(=O)NCc3ccncc3)c(C)c2c1,0,0.4194899,5155 -7376,CC(=O)N/C(=C\c1ccccc1Cl)C(=O)O,0,0.09702396,21308 -7377,CCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.4456871,4611 -7402,CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21,0,0.40890375,5400 -7424,C#CCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C,0,0.11650588,20053 -7427,COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc1,0,0.18949942,14695 -7431,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCCCC1,0,0.18644997,14901 -7441,CCCCn1c(-c2ccoc2C)n[nH]c1=S,0,0.2511234,11007 -7453,Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2,0,0.46890178,4125 -7454,O=C(c1ccccc1)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12,1,0.3585041,6775 -7480,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1,0,0.50661594,3422 -7488,O=C(Nc1ccccc1C(=O)O)c1cccc(F)c1,0,0.13418582,18769 -7489,O=C(O)c1cc2ccc3ccccc3c2oc1=O,0,0.32231295,7983 -7499,Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C,0,0.8283521,325 -7507,FC(F)Oc1ccccc1NC(=S)NCc1ccco1,0,0.22390357,12488 -7510,Cc1cc2sc(C(=O)O)c(C)c2s1,0,0.31886742,8108 -7522,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OCC(N)=O,0,0.134131,18776 -7523,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.1921872,14520 -7530,CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)c(Br)c(Br)c1OC(C)C,1,0.561989,2591 -7553,COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N,1,0.74550456,732 -7569,CC(C)OC(=O)NCCOC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.26951244,10144 -7633,CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl,0,0.18130526,15291 -7646,Cn1cnc([N+](=O)[O-])c1Nc1ccccc1O,0,0.3282861,7774 -7659,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.08387531,22018 -7665,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)n1,0,0.2033725,13794 -7667,COC(=O)Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccccc3)C(C)C)c12,0,0.4006957,5604 -7701,C=CCO/N=C(\C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.6190504,1858 -7709,Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.135721,18660 -7713,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3)C(=S)N2C(=O)c2ccc(Cl)cc2)cc1,0,0.8780351,161 -7714,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C(=O)c2ccc(OC)cc2)cc1,0,0.8559357,226 -7717,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.10970631,20515 -7747,COC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.13580036,18652 -7774,CC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.29072776,9198 -7777,Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1,0,0.16096029,16799 -7792,O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1,0,0.14630523,17851 -7794,COc1ccc(C)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl,0,0.5876991,2207 -7807,CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.072273575,22577 -7808,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.067540325,22766 -7836,CCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1,0,0.52527636,3133 -7839,COc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,0,0.20781218,13501 -7846,COc1ccc(OC)c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.100062475,21095 -7859,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C,0,0.37450996,6304 -7864,Cc1ccc(N=C2C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1,0,0.84863347,262 -7867,CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.43025696,4921 -7884,CCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,0,0.13910441,18407 -7894,Nn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl,0,0.47827724,3937 -7902,CC(=O)Oc1ccc2c(c1)cc(C)n2C,0,0.23395048,11901 -7903,O=C(Nc1ccc(Br)cc1F)C1CCCO1,0,0.23681533,11760 -7911,CC(C)(C)c1cc(OC(=O)c2ccncc2)ccc1O,0,0.36060485,6715 -7915,CSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,0,0.3307688,7682 -7924,O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1ccccc1,0,0.7315985,836 -7927,Cc1ccccc1NC(=O)CCN1C(=O)CSC1=O,0,0.091826566,21589 -7938,Cc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14206511,18178 -7940,Cc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1,0,0.4500558,4525 -8000,CCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC,0,0.1614321,16761 -8023,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc(C)c2)C1,0,0.28892738,9273 -8024,Cc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.6452035,1594 -8040,COc1ccc(C2NCCn3cccc32)cc1,0,0.26266214,10468 -8067,CCNC(=S)NNC(=O)c1csc(C(C)C)c1,0,0.1319907,18935 -8109,CC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.17167135,15998 -8122,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1Cc1ccccc1,0,0.3186306,8118 -8144,CC(C)Oc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1,0,0.25674045,10730 -8165,COCCN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.14975435,17600 -8204,COc1ccccc1CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,1,0.48246592,3854 -8205,O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1,0,0.61708695,1882 -8230,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.30692372,8519 -8242,Cc1cc(=O)c2ccc(Cl)cc2[nH]1,0,0.42259887,5085 -8257,O=c1cc[nH]c2ccc(Cl)cc12,0,0.39192265,5822 -8282,COc1ccc(Br)c2oc(SC)cc(=O)c12,0,0.47567075,3986 -8297,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1,0,0.23843321,11674 -8306,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(Cl)c2)Cc2ccccc2)CC1,1,0.55617094,2690 -8339,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)C(C)C)CC2)cc1,0,0.32506353,7886 -8343,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3)CC2)cc1,0,0.16867708,16221 -8346,COc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1,0,0.13737363,18545 -8361,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.22941636,12163 -8366,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.099969,21103 -8375,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.15581594,17163 -8387,COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1,0,0.5089058,3388 -8425,O=c1cc(-c2ccccc2)[nH]c2cc(F)ccc12,1,0.69858867,1114 -8428,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.11600935,20096 -8438,O=c1cc(-c2ccccc2)[nH]c2ccc(F)cc12,1,0.70329666,1080 -8439,COc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3[nH]2)cc1,0,0.7478635,719 -8440,Cc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1,1,0.7305305,851 -8441,O=c1cc(-c2ccccc2)[nH]c2cc(Cl)ccc12,1,0.7631087,631 -8447,COc1ccc(-c2cc(=O)c3cc(OC)ccc3[nH]2)cc1,0,0.76498747,618 -8461,COC(=O)N[C@H](CC(C)=O)c1cccc(C(F)(F)F)c1,0,0.12365076,19538 -8474,O=C(c1ccc(Cl)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.16994338,16130 -8510,COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3[nH]2)c1,1,0.8093894,409 -8516,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.05913031,23008 -8521,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.13920353,18399 -8526,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.08727528,21849 -8583,CC(C)(C)C(=O)Nc1ccc(N2CCCC2)cc1,0,0.19450337,14350 -8589,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1,1,0.1947205,14336 -8593,Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,0,0.51902527,3237 -8604,Nc1c(-c2ccc(Cl)cc2)cnn1C1CCS(=O)(=O)C1,0,0.21799771,12852 -8611,CCCCCCCCSc1nnc(-c2ccc(OC)cc2)o1,0,0.4402402,4709 -8616,Cc1cc(C)cc(Oc2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)c1,0,0.7350169,808 -8620,COc1ccc(C2=C(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3S2=O)cc1,0,0.8380879,297 -8701,C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C,0,0.20682257,13571 -8706,Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.20041636,13993 -8719,CNc1nc(C)c(C(C)=O)cc1C#N,0,0.260093,10578 -8734,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1cccc(Cl)c1,0,0.81573415,383 -8735,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccccc1Cl,1,0.8486192,263 -8741,COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CS(=O)(=O)C2,0,0.1898371,14661 -8745,CO/N=C/NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.57860154,2342 -8779,COC(=O)c1ccc(S(=O)(=O)c2ccccc2)c(N)c1,0,0.2999256,8810 -8781,Cc1nc2ncnn2c(C)c1Cc1c(Cl)cccc1Cl,0,0.65568566,1504 -8809,O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1,0,0.5474132,2813 -8814,CCOc1cccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)C2=O)c1,0,0.19124633,14581 -8815,O=C1CC(SCCO)C(=O)N1c1ccccc1,0,0.23946199,11634 -8821,Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1,0,0.18631087,14913 -8830,Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C,0,0.41917312,5163 -8844,CCCCn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.34866652,7075 -8851,Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1,0,0.24195257,11490 -8875,CCOc1ccccc1OCCn1ncc2ccc(OC)c(OC)c2c1=O,0,0.4125528,5319 -8881,COC(=O)C(C)Sc1n[nH]c(=S)s1,0,0.20688616,13564 -8901,COC(=O)CSc1cnc2ccccc2n1,0,0.23562388,11819 -8912,CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F,0,0.34948304,7047 -8930,Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,0,0.42564934,5009 -8992,CCNc1nc(NC(C)C)nc(SCCOC(=O)c2ccccc2)n1,0,0.30767807,8481 -8998,CCOC(=O)CCNC(C(=O)OCC)c1ccccc1,0,0.26705974,10241 -9009,CCN(CC)CCOC(=O)c1ccc(Cl)cc1,0,0.28355628,9518 -9012,CC(C)(C)c1nc2sc3c(c2c(=O)o1)CCCC3,0,0.55637527,2688 -9013,COC(=O)C(NC(C)=O)(Nc1nc(C)cs1)C(F)(F)F,0,0.21029398,13343 -9015,CCC(=O)NC(Nc1nc2ccc(C)cc2s1)(C(=O)OC)C(F)(F)F,0,0.2654222,10323 -9024,CCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2,0,0.46691033,4165 -9038,CCOC(=O)/C(C#N)=C/C1=C(N2CCCC2)CC(C)(C)OC1,0,0.29729813,8925 -9039,CC(=O)C1CCN(Cc2ccccc2)CC1,0,0.2122223,13218 -9064,COc1ccc(C(=O)/C(=C\c2sccc2C)c2nc3ccccc3o2)cc1,0,0.8773915,163 -9068,CCN(CC)c1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.5890163,2191 -9071,Cc1c(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.3381042,7431 -9098,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1,0,0.45043522,4515 -9119,C/C(=N\NC(N)=S)C1(C)CCCCC1,0,0.32302508,7953 -9123,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1=O,0,0.5761444,2379 -9130,CC([NH2+][O-])C(C)(C)NO,0,0.15485434,17231 -9138,O=c1cc(CO)oc(C(Nc2ccccn2)c2cccc(F)c2)c1O,0,0.5575933,2665 -9142,O=C(NC(CO)c1ccccc1)c1ccco1,0,0.24873757,11121 -9170,COc1ccc(CCNc2ccncn2)cc1OC,0,0.21998388,12710 -9180,Nc1nc(-c2cccc(Br)c2)cs1,0,0.38992614,5880 -9184,COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1,0,0.6615289,1450 -9202,O=C(c1cccc(C(F)(F)F)c1)n1cc(-c2ccc(Cl)nn2)c2ccccc21,0,0.53996503,2932 -9215,CCCCn1nnnc1NCc1ccc(N(CC)CC)cc1,0,0.2744613,9937 -9293,O=C1Nc2ncccc2OC1CCO,0,0.13636775,18619 -9310,O=c1c2ccccc2cnn1-c1ccc(Cl)cc1,0,0.4926079,3672 -9354,CN(C)c1ccnc(-n2cccc2/C=N/OCc2cccc(F)c2)c1C#N,0,0.5608334,2612 -9359,COc1ccnc(N=CNOCc2ccc(C)cc2)c1C#N,0,0.4970277,3610 -9368,Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(F)cc1)CS2,0,0.41695967,5213 -9390,COc1cc(N)ccc1C(=O)O,0,0.12368489,19530 -9397,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(N)=O)=NOC45)C3C2=O)cc1OC,0,0.11724618,20008 -9405,N#Cc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1,0,0.637452,1659 -9412,O=c1cc(CO)oc(CN2CCN(Cc3ccccc3)CC2)c1O,0,0.39326808,5783 -9417,CC(=O)O/N=C(/C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.14584552,17876 -9443,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1,0,0.3958762,5737 -9445,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1,0,0.19092348,14599 -9446,COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)c1,0,0.6491374,1557 -9457,COC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.2244496,12462 -9458,Clc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.17072915,16067 -9469,C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.4100279,5374 -9480,CC(C)Cc1nc2ccccc2n1CCc1ccccc1,0,0.39939934,5638 -9496,C=CCOc1ccc2ccccc2c1/C=N/O,0,0.63581777,1676 -9497,COc1ccc(Cc2c(N)nc(N)nc2N)cc1,0,0.5620161,2589 -9502,COC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.44745934,4583 -9512,COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC,0,0.693021,1166 -9542,O=C(O)Cc1ccc(C(=O)c2ccccc2F)s1,0,0.126567,19340 -9562,CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3Cl)csc21,0,0.5482827,2803 -9566,CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2)c(=O)c1C#N,0,0.81637394,380 -9584,COc1ccc(OC)c(NC(=O)CSc2ncccn2)c1,0,0.15380436,17298 -9590,Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)cc1,0,0.8786744,159 -9595,CSc1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.29266998,9117 -9607,CC(=O)c1cccc(Nc2nc(=O)c3cccnc3s2)c1,0,0.5313025,3052 -9638,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.3637966,6613 -9666,CCN1CCC(C(N)=O)CC1,0,0.15967186,16886 -9674,c1ccc(-c2nc3ccccc3[nH]2)nc1,0,0.32160985,8006 -9687,Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0,0.8480046,265 -9692,Cn1c(CN2CCN(CC#N)CC2)c(C#N)c2ccccc21,0,0.27023804,10120 -9703,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(F)cc1,0,0.19595113,14261 -9713,CCC(=O)N1CCn2c1nc1ccccc12,0,0.16725798,16345 -9717,CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1,0,0.14296481,18097 -9726,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1,0,0.5843245,2255 -9772,O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1,0,0.5344547,2999 -9774,CS(=O)(=O)N1CCN(c2cccc(Cl)n2)CC1,0,0.17454125,15801 -9786,CCCNC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.4224948,5089 -9787,CC(C)NC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.44151205,4685 -9809,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(Br)cc1,1,0.787448,508 -9824,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1,0,0.6135227,1924 -9828,COCCNC(=O)c1cc2ncc(Br)cn2n1,0,0.1118474,20389 -9832,COc1ccc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1,0,0.2790059,9715 -9840,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.19065294,14615 -9841,CN(O)/C=C1\C(=O)Nc2ccccc21,0,0.44797385,4567 -9875,CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)CC1,0,0.71871185,945 -9938,CCc1cc(OCCN2C(=O)NC(C)(C)C2=O)ccc1Cl,0,0.26866874,10183 -9939,Cc1cc(Cl)cc(Br)c1OCCCN1C(=O)NC(C)(C)C1=O,0,0.41479838,5269 -9943,CCOc1ccc2nc(NC(=S)N(C)C)sc2c1,0,0.41325626,5299 -9961,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.19121367,14584 -9965,COc1cc(S(=O)(=O)N(C)C)ccc1Br,0,0.18841313,14766 -10007,CC(C)C[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.29438803,9040 -10016,O=C(c1ccccc1)N1CCCCCC1,0,0.18372013,15119 -10017,CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1ccc2ccccc2c1,0,0.3127735,8305 -10022,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1,0,0.115202054,20151 -10031,COc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1,0,0.36662728,6522 -10048,CCC(C)C(NC(C)=O)C(=O)NC(=O)NC(c1ccccc1)c1ccccc1,0,0.16806892,16264 -10064,COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1,0,0.4659529,4188 -10065,CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(OC)cc3)n2)nc1N,0,0.80673414,421 -10066,Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.1145283,20195 -10080,CNC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.1290412,19164 -10081,CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21,0,0.34647182,7155 -10083,Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1,0,0.8805987,156 -10103,COc1ccc(CN(C)c2ncnc(N)n2)cc1,0,0.2649124,10365 -10117,Cc1cccnc1N(C(=O)Nc1cccc(Cl)c1)C1=NCC(C)(C)S1,0,0.28661287,9374 -10126,COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1,0,0.6717786,1351 -10134,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(OC)cc2)cc1,0,0.8257698,343 -10143,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2)c1,0,0.31918827,8101 -10155,CC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1,0,0.3573918,6807 -10207,Cc1cc(N(CCO)CCO)nc(-n2nc(C)cc2C)n1,0,0.312304,8332 -10210,Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1,0,0.6672759,1398 -10227,CC(C)CCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.153808,17297 -10254,CCc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.5766077,2370 -10285,CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.09347874,21509 -10300,CCN(CC)C(=O)n1nc(C)c(CN2C(=O)c3ccccc3C2=O)c1C,0,0.10498838,20791 -10302,CN1CCN(CC(O)COc2ccc(Cl)cc2)CC1,0,0.46010083,4299 -10341,COc1cccc(OCc2cc(/C=N/NC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)ccc2OC)c1,0,0.81959563,364 -10360,CCCS(=O)(=O)n1nc(-c2ccc(C)cc2)cc1N,0,0.32186037,7998 -10384,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccccc4)cc3N)cc2c1C,0,0.73019975,855 -10437,CCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,0,0.1200489,19799 -10467,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccccc1,0,0.27515686,9898 -10472,CCOc1ccc2c(=O)c(Oc3ccccc3OCC)coc2c1,0,0.65686697,1491 -10476,CCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.118991345,19872 -10489,CCOc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.50151426,3512 -10510,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccccc1,0,0.12414161,19495 -10536,CC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O,0,0.3465436,7147 -10544,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.07331414,22536 -10561,CC1C/C(=N/O)C(C)CN1,0,0.274775,9923 -10571,Cc1cc(C)cc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1,1,0.28185898,9595 -10581,CC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,0,0.30343378,8660 -10606,O=C(O)c1ccc(Sc2nnc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1,0,0.28185484,9596 -10611,COc1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1,0,0.24443644,11355 -10622,CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1,0,0.43780032,4760 -10627,CCOC(=O)c1cc(C)sc1NC(=O)CCC(=O)O,0,0.20197414,13903 -10643,Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.11195428,20384 -10664,COc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.32260758,7973 -10669,Cc1cccc(CN2CCN(CC(=O)NCc3cccs3)C2=O)c1,0,0.124395125,19475 -10685,COc1cccc(OCCCCN2CC(C)OC(C)C2)c1,0,0.27153653,10070 -10698,Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c(C)c1,0,0.5208722,3205 -10707,COc1ccccc1NC(=O)CC(NCCN(C)C)C(=O)O,0,0.11563568,20123 -10745,CC(C)CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cc1,0,0.3587239,6764 -10750,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3Cl)cc(=O)n12,0,0.49916646,3558 -10760,COc1ccc(/C(=N/O)C(C)(C)NO)cc1,0,0.23075125,12083 -10805,COC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12,0,0.30430394,8622 -10833,CC(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.2881843,9306 -10837,Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,0.55030525,2775 -10874,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.24783354,11182 -10883,CC(C)NC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.17652035,15670 -10905,COC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C,0,0.4591488,4325 -10907,Cn1c2c(c(=O)n(C)c1=O)C1c3cc(Cl)ccc3OCC1CO2,0,0.41428334,5278 -10958,Cn1c(=O)c2c(ncn2CC(COCc2ccccc2Cl)OCc2ccccc2Cl)n(C)c1=O,1,0.4183084,5181 -10962,CCCC(CCC)C(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.087586075,21834 -10990,Cc1ccc(C)c(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2)c1,0,0.21117014,13291 -10992,CCCc1cc(C(=O)O)c2ccccc2n1,0,0.16354468,16602 -11048,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1,0,0.14064348,18296 -11050,CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.091774404,21593 -11078,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c1C,0,0.17357977,15872 -11089,Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.68351436,1244 -11108,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11508455,20156 -11115,Cc1cccc(NS(=O)(=O)c2ccc(Br)s2)n1,0,0.34048423,7354 -11116,Cc1ccc(C2NS(=O)(=O)N=C2N)cc1,0,0.090982944,21641 -11119,CCC(CC)C(=O)NCCc1ccc(F)cc1,0,0.10609962,20732 -11121,COc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC,0,0.39498535,5750 -11144,CC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.09694694,21313 -11151,COc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=O)cc2)cc1,0,0.21657936,12947 -11158,Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1,1,0.7310261,841 -11170,Cc1cc(C)n(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1,0,0.80533826,430 -11181,COc1ccccc1C(=O)O/N=C1/CCCc2c1ccc(OC)c2[N+](=O)[O-],0,0.5715527,2443 -11191,COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1,0,0.4805957,3891 -11207,Cn1ccs/c1=N\S(=O)(=O)c1ccc(Br)cc1,0,0.26761293,10224 -11211,C=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,1,0.56933516,2480 -11213,COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.7859084,517 -11217,COC(=O)c1ccc(-n2nnnc2SC)cc1,0,0.15606786,17142 -11236,C/C(=N\NC(=O)c1nc(C)cc(C)n1)c1ccccc1,0,0.18198048,15255 -11248,Clc1ccc(-c2cn3cccnc3n2)cc1,0,0.3000132,8807 -11251,Clc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.18563199,14959 -11253,Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1,0,0.4558255,4384 -11274,COC(=O)C(CC(C(=O)OC)C(=O)OC)C(=O)OC,0,0.12945358,19124 -11278,NC(=NC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.22627205,12349 -11284,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1,0,0.19659159,14218 -11294,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1,0,0.60660005,2007 -11305,COc1ccc(C2N=C(c3ccccc3)C(C)(C)N2O)cc1,0,0.4701205,4090 -11306,O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1,0,0.85657495,225 -11308,CCCCN1CCc2c1nc1ccc(Br)cc1c2N,0,0.7273271,879 -11315,CNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.251815,10970 -11329,Cc1cccc(C)c1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.7476298,722 -11335,CO/N=C/NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,0,0.22256306,12556 -11338,O=C(OCc1ccc(Cl)c(Cl)c1)c1cnccn1,0,0.3150044,8228 -11359,COc1cccc(OCCOc2ccccc2OC(C)C)c1,0,0.4032593,5537 -11380,CCCC(C)C(=O)Nc1ccccc1C(=O)OCC,0,0.17937094,15445 -11381,Cc1ccc(NC(=S)NCC2CCCO2)cc1,0,0.21359776,13137 -11394,COCCn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.122917585,19593 -11405,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.10621453,20725 -11415,Clc1ccc(OCCCCSc2ncccn2)cc1,0,0.3263062,7836 -11420,Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24591509,11268 -11422,O=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1,0,0.55172175,2757 -11431,Cc1cc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1,0,0.7580686,661 -11442,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1OC,0,0.31028944,8397 -11484,CCN(CC)CCNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.096319295,21350 -11494,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.29905444,8855 -11529,Cn1c(=O)c2c(SCc3ccccn3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.37232986,6370 -11540,CCC1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,0,0.31885976,8109 -11548,CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1,0,0.33398154,7568 -11633,COC(=O)/C(=C(/F)Sc1cc(C)c(O)c(C)c1)C(F)(F)F,1,0.38267663,6050 -11647,CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1,0,0.24730119,11208 -11655,COc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.45060563,4510 -11679,CCCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.27781522,9757 -11686,CCCCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0,0.25228655,10945 -11700,CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.39789703,5679 -11722,CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.1513356,17472 -11733,CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1CC,1,0.67074287,1359 -11749,Cc1ccc(C(C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,0,0.85389465,233 -11752,Cc1cc(C)n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1,1,0.73253596,829 -11833,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Br)cc2)n1,0,0.25364706,10878 -11834,CC(C)n1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.56736296,2510 -11837,NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1,0,0.3606201,6714 -11861,CC(C)Cn1cc(C(=O)NCCCOC(C)C)c2c3ccccc3n(C)c2c1=O,0,0.2684867,10189 -11863,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)c1,0,0.50585705,3439 -11868,O=C(O)c1ccc(NC(CSCc2cccc(F)c2)C(=O)O)c([N+](=O)[O-])c1,0,0.20288613,13845 -11871,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1,0,0.14176285,18204 -11874,Cc1ccc(CNS(=O)(=O)c2cn(C)cn2)cc1,0,0.1938423,14398 -11876,CC(C)CCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.27546486,9885 -11889,Clc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.46338728,4242 -11894,COc1ccc(C)cc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.18602481,14933 -11912,COc1cc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc(OC)c1,0,0.15433827,17265 -11968,Cc1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.2909497,9190 -11975,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c1,0,0.1392383,18398 -11976,Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(CC(C)C)c1=O,0,0.2264115,12335 -11989,N/C(COc1ccc(F)cc1)=N\NC(=O)c1cccnc1Oc1ccccc1,0,0.37949762,6159 -12027,Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.087185316,21854 -12030,COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.70713925,1050 -12035,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccccc21,0,0.23068441,12089 -12045,CCOP(=O)(O)c1ccccc1OCCOc1ccccc1P(=O)(O)OCC,0,0.3768486,6241 -12051,C=CCNC(=O)C(=O)NN=C1CCN(C)CC1,0,0.10786778,20630 -12064,COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1,0,0.6633012,1431 -12108,Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.36243483,6658 -12124,COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3)ccc12,0,0.2461983,11259 -12125,Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1C,0,0.33720297,7456 -12131,O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,0,0.14553946,17900 -12155,CCN(CC)S(=O)(=O)c1cccc2cccnc12,0,0.20009622,14014 -12159,CCOc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1OCC,0,0.14295295,18100 -12192,Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1,0,0.4885234,3762 -12197,COc1ccc(NC(=O)c2cccnc2Nc2ccccc2)cc1,0,0.43402186,4841 -12205,CN(c1ccccc1C(=O)Nc1cccc(Cl)c1Cl)S(C)(=O)=O,0,0.3039857,8634 -12208,COc1ccccc1CNC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.107071824,20674 -12216,CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.3093504,8423 -12228,CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(C)c2)c1C,0,0.5669249,2518 -12248,CCCCOCCCNC(=O)c1ccc(OC)cc1,0,0.19126831,14577 -12257,COc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1,1,0.5530836,2735 -12261,Cc1cc(Cl)ccc1NC(=S)NCc1cccs1,0,0.39179212,5825 -12264,Cc1cc(C)cc(NC(=S)NCC2CCCO2)c1,0,0.22013794,12703 -12286,CCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.24103455,11552 -12314,COc1ccc(CCN2C(=O)C3CC(C)=C(C)CC3C2=O)cc1OC,0,0.33693227,7469 -12320,CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1,0,0.38368827,6032 -12323,CC(C)OCCCNC(=O)c1ccccc1Oc1ccccc1,0,0.2818435,9599 -12327,Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1,0,0.3394484,7392 -12350,O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.56255805,2583 -12372,CCCOC(=O)c1ccc(NC(=O)COC)cc1,0,0.13640384,18615 -12382,Cc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1,0,0.4962446,3618 -12394,Oc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.44171682,4681 -12396,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2)cc1,0,0.12320106,19567 -12403,COC(=O)C(CCSC)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.112234265,20366 -12408,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.20714095,13544 -12424,CCOC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.30294338,8684 -12445,COc1ccc2oc(=O)c(C(=O)N3c4ccccc4CC3C)cc2c1,0,0.4288514,4955 -12464,COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1,0,0.45353365,4446 -12539,COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1,0,0.09448856,21453 -12545,CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.21602271,12988 -12582,CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.083225444,22060 -12585,CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)N1CCOCC1,0,0.08206045,22121 -12603,CCCCCCCOc1ccc(OC(=O)c2cccnc2)cc1,0,0.5659694,2535 -12619,CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccc2F)CC1,0,0.101122774,21034 -12658,CC(C)(C)c1cn(-c2ccc(F)cc2)c(=S)[nH]1,0,0.33298984,7605 -12683,O=C1CSC(c2c(F)cccc2Cl)N1c1cccc(F)c1,0,0.34857947,7079 -12713,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCCOC,0,0.23160185,12028 -12719,Clc1ccc(-c2nnc3cccc(Cl)n23)c(Cl)c1,0,0.29444495,9036 -12731,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.40187368,5571 -12748,CCN(c1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC,0,0.43003657,4924 -12754,CCOc1ccccc1-c1n[nH]c(=S)o1,0,0.27347255,9980 -12820,COC(C(=O)Nc1ccccc1F)c1ccccc1,0,0.16494842,16496 -12822,COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.19893123,14079 -12838,COc1cc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC,1,0.94165486,30 -12850,CCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.70047784,1095 -12863,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1,0,0.43301058,4861 -12866,COC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1,0,0.23103517,12066 -12881,COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,0,0.73019046,856 -12884,CCN(C(C)=O)c1cccc2ccccc12,0,0.3189997,8105 -12886,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccc(OC)cc1,0,0.27573502,9870 -12893,CCCCOc1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.19211699,14524 -12908,CCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.51405466,3320 -12918,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1,0,0.45385537,4440 -12919,CCCCOC(=O)Nc1cc(Cl)ccc1C,0,0.25608853,10758 -12928,O=C(O)CCC(=O)Nc1ccc(F)cc1,0,0.085931644,21913 -12929,CCCCOC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O,0,0.07399439,22514 -12931,N#Cc1cc2c(nc1SCC(=O)O)CCCC2,0,0.28800848,9314 -12934,CCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21,0,0.118459366,19908 -12961,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCC(C)O2)cc1,0,0.4536283,4443 -12981,CC(=O)SCC(C)C(=O)NCc1ccccc1,0,0.14639181,17846 -12989,Fc1ccc(C2NCCn3cccc32)cc1,0,0.26174107,10511 -12999,CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.49276173,3670 -13046,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1,0,0.29933324,8840 -13048,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCCC1,0,0.17094636,16048 -13068,COc1ccc(NC(=O)c2ccccc2F)cc1Cl,0,0.4028137,5550 -13103,COC(=O)c1ccccc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.16472343,16518 -13121,CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1,0,0.30078903,8775 -13129,CC1CCCN(C(=S)NCCc2ccccc2)C1,0,0.10992381,20502 -13137,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(Br)cc2)n1C,0,0.121886596,19678 -13145,CC(C)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.43853197,4740 -13158,OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)cc1,0,0.54997545,2783 -13165,CCC(C)NC(=O)CCCc1ccccc1,0,0.120227054,19786 -13169,COCCNC(=O)COc1ccc(Br)cc1Cl,0,0.13819173,18475 -13189,Cc1cccc(NC(=O)CCOc2ccccc2)c1,0,0.21367623,13131 -13222,CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3,0,0.5326484,3025 -13224,Cc1ccc(Cc2cnc(NC(=O)C3CCCO3)s2)cc1,0,0.37905002,6172 -13237,CC(C)OC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.23751874,11723 -13238,CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O,0,0.23146453,12035 -13242,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.10074109,21059 -13245,Cc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)c(O)c1,0,0.46104842,4280 -13254,COC(=O)C1=C(C)NC(=O)C1(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F,0,0.30842805,8450 -13259,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1,0,0.27174264,10064 -13267,CN(CCCCCCCCC(=O)/C=N/O)Cc1ccccc1,0,0.4007355,5601 -13268,CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,0,0.78953075,502 -13272,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)n1,0,0.12346817,19552 -13279,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1,0,0.18016738,15387 -13301,CC(C)CC(=O)Nc1ccccc1Oc1ccccc1,0,0.24166562,11510 -13309,CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2)s1,0,0.26618287,10286 -13321,COC(=O)N(C)c1ccccc1C(=O)N1CCOCC1,0,0.069080755,22711 -13326,Cc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.38103962,6106 -13330,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1,0,0.51301783,3335 -13344,O=C(NC1CCCC1)c1ccc(Br)o1,0,0.14954737,17613 -13356,COCc1cc(C)nc(NCCc2ccccc2)c1C#N,0,0.5091502,3385 -13357,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1,0,0.3784796,6186 -13369,O=C(NCc1ccco1)c1ccccc1-c1ccccc1,0,0.33870304,7414 -13374,CSc1cccc(NC(=O)CSc2ccc(Cl)cc2)c1,0,0.33515507,7524 -13377,COC(C(=O)Nc1ccc(F)cc1F)c1ccccc1,0,0.17992449,15405 -13378,FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12,0,0.521342,3199 -13389,Cc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2377297,11713 -13406,COC(=O)CNC(=O)c1cccc(F)c1,0,0.08001532,22240 -13461,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1,0,0.16181749,16731 -13482,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccccc1,0,0.243646,11400 -13537,COc1cc(NS(=O)(=O)c2cccc3nsnc23)cc(OC)c1,0,0.19330528,14438 -13539,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1C,0,0.16434948,16548 -13542,Cc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1,0,0.16512138,16481 -13553,Cn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.46561378,4193 -13557,CC1(C)N=C(c2ccccc2)C(=O)N1,0,0.1954929,14286 -13565,Cc1nn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1Br,0,0.5950529,2125 -13574,CCOc1ccc(NC(=O)NCCCn2c(C)nc3cc(C)c(C)cc32)cc1,0,0.4514174,4487 -13575,O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.18218885,15233 -13592,CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1,0,0.36482617,6581 -13614,Cc1ccccc1OCc1nc(-c2ccc(Br)o2)no1,0,0.40613893,5465 -13616,O=C(NC(=O)c1cccc(Cl)c1)OC[C@@H]1CCCN2CCCCC12,0,0.25374752,10874 -13625,CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(C)cc2)C1,0,0.1588389,16941 -13628,CCS(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.12069935,19749 -13640,CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1,0,0.7602766,644 -13656,CCC(C)NC(=O)c1csc2c1CCCCC2,0,0.1426628,18126 -13680,COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1,0,0.5541568,2721 -13693,CC(=O)Cc1nsc(Nc2ccccc2)n1,0,0.17910676,15464 -13697,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC(C)C1,0,0.08358511,22042 -13702,CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21,0,0.36306286,6638 -13737,CCCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.3628159,6644 -13749,COCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.3733519,6341 -13756,CCCCOc1ccc(CN2CCN(CC)CC2)cc1,0,0.3134516,8280 -13759,CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.25053662,11043 -13763,CCCNC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.12927316,19142 -13787,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,1,0.43710965,4776 -13788,COc1cc(OC)cc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1,0,0.17504425,15763 -13819,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1ccccn1,0,0.11051523,20464 -13838,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1)OC,0,0.19277616,14478 -13846,Cc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1,0,0.31603822,8197 -13854,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21,0,0.22196266,12596 -13862,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1,0,0.09112496,21632 -13871,O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.37503114,6289 -13908,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br,0,0.60169655,2061 -13909,Cc1ccc(OCC(=O)N/N=C\c2ccco2)c(C)c1,0,0.26576367,10313 -13943,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1,0,0.13619515,18630 -13949,NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.5250131,3138 -13967,CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1,0.24575923,11277 -13970,CCCN=C(C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.60032564,2074 -14014,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,0,0.24204142,11481 -14027,CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccccc1,0,0.303926,8637 -14028,CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccccc1,0,0.55262053,2741 -14031,CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C,0,0.43445194,4828 -14043,Cc1ccc(OCCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.15526658,17199 -14046,COc1ccc(CNC(=S)Nc2cccc(C)c2)cc1,0,0.4566939,4365 -14049,Cc1ccc2c(c1)nc(NCCCO)n2C,0,0.30021238,8800 -14056,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCCO,0,0.46973357,4101 -14097,COc1ccc(OCCCC(=O)NCC(C)C)cc1,0,0.18483788,15026 -14112,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(OC)c1,0,0.30867344,8440 -14121,COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)n2)cc1,0,0.78039354,545 -14127,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1,0,0.14079447,18288 -14129,COc1ccc(CCNCc2ccc(OC)c(OC)c2OC)cc1,0,0.4920135,3687 -14132,CCCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.61991113,1842 -14139,CCN(CC)CCOCCOc1ccccc1F,0,0.251947,10960 -14142,CC(=O)OCCNC(=O)c1cccnc1,0,0.122797646,19605 -14146,COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C,0,0.6429232,1618 -14163,O=c1cc(C(F)F)oc2ccccc12,0,0.4661324,4184 -14173,COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.25687057,10725 -14175,O=C(Nc1ccc(O)cc1)c1ncn[nH]1,0,0.14227308,18162 -14176,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.22050427,12676 -14209,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C)c1C,0,0.47680923,3965 -14249,CCC(=O)c1cc(F)c(N2CCN(CC)CC2)cc1C,0,0.33595386,7497 -14251,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3C)c12,0,0.31192017,8346 -14295,CCc1cccc(NC(=O)CSCc2cc(=O)[nH][nH]2)c1,0,0.21820925,12843 -14308,O=C(COc1ccccc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.3065428,8538 -14322,CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.31031027,8396 -14342,Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.36738554,6503 -14347,COCCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.09173894,21595 -14365,CCOC(=O)c1c[nH]c2c(C)cc(C)cc2c1=O,0,0.2875941,9331 -14371,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.27499634,9908 -14407,Cc1cc(C)cc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1,0,0.39986196,5628 -14438,COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,0,0.30083638,8768 -14444,O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1,0,0.45536765,4404 -14446,CSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1,0,0.37992015,6146 -14453,Cc1cccc(C)c1OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.18272534,15195 -14467,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.27300265,10003 -14475,CCOC(C(=O)OCCC[N+](C)(CC)CC)(c1ccccc1)c1ccccc1,0,0.31260166,8315 -14513,Cc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.3005645,8784 -14530,CCC(Sc1nc2ccc(N)cc2s1)C(=O)Nc1nccs1,0,0.40347824,5532 -14532,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,0,0.61555856,1896 -14569,O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12,0,0.62183475,1821 -14577,Cc1cccc(NC(=S)NN2CCOCC2)c1C,0,0.18719076,14850 -14587,CC12CN(C(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C,0,0.39953077,5635 -14588,Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCOCC3)ccc12,0,0.11441292,20200 -14618,O=C1CCC(=O)N1OCCCOc1ccccc1,0,0.12752466,19265 -14643,COc1ccc(CN2CCCCC2C)cc1OC,0,0.20467533,13708 -14648,CC(CN1CCOCC1)c1ccccc1,0,0.14926441,17639 -14649,CCN1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.42430314,5042 -14657,CN(Cc1ccccc1)C(=O)c1cc2ccccc2o1,0,0.3452393,7194 -14662,Cc1ccc(Nc2ccc(C(=O)O)cc2N)cc1,0,0.262234,10486 -14663,CCCn1c(/N=C/c2ccccc2O)nc2ccccc21,0,0.7058706,1059 -14679,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1,0,0.15198644,17426 -14681,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.31960687,8083 -14695,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1,0,0.09106627,21636 -14698,COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.19956784,14046 -14734,CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.30348593,8657 -14741,COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1OC,0,0.73673075,797 -14763,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.29361275,9075 -14778,CC(/C=N/NC(=O)c1ccc(Br)cc1)=C\c1ccccc1,0,0.6136443,1921 -14779,Cc1ccccc1-c1nc2ccccc2o1,0,0.44782156,4576 -14782,COc1cccc(CNc2ccc(F)c(Cl)c2)c1OC,0,0.56785953,2503 -14791,c1ccc(OCCCN2CCCC2)cc1,0,0.21614264,12981 -14802,COc1ccc2c(c1OC)C(=O)OC2CC(=O)O,0,0.17651168,15671 -14814,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1,0,0.1435325,18053 -14822,COc1ccc(-c2cc3nc[nH]c(=O)c3s2)cc1,0,0.5459866,2839 -14851,Cc1cc(=O)[nH]c(N2CCc3ccccc3C2)n1,0,0.31608665,8195 -14854,c1ccc2cc(CN3CCOCC3)ccc2c1,0,0.24609533,11262 -14888,COc1ccc(N=Cc2c(O)[nH]c3ccccc23)cc1,0,0.6772665,1303 -14900,CC1(C)CC(=O)c2cc(C(=O)O)c(=O)n(-c3ccccc3)c2C1,0,0.081098124,22173 -14905,Cc1cccc(NC(=S)NCc2cccs2)c1C,0,0.33996847,7373 -14921,Cc1ccc(NC(=O)C2COc3ccccc3O2)nc1,0,0.2582078,10670 -14940,COc1ccc(CNC(=S)Nc2cc(C)cc(C)c2)cc1,0,0.49566403,3625 -14947,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Br)cc1,0,0.77929133,554 -14954,COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1,0,0.4034833,5531 -14962,CC(O)CN(Cc1ccc(Cl)cc1)CC(C)O,0,0.33961567,7385 -14971,C/C=C/c1ccccc1OCc1ccc(C(=O)OC)o1,0,0.6213623,1827 -14975,COc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.386078,5974 -14976,CC(/C=C/c1ccco1)=N\NC(=O)c1cccnc1,0,0.5952332,2124 -14977,CCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.61276263,1934 -14997,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1,0,0.2544368,10846 -14999,CCN(CC)C(=O)c1ccc2c(=O)n(CCOC)c(=S)[nH]c2c1,0,0.19557609,14283 -15012,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1,0,0.31714788,8167 -15016,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2c(C)cccc2C)CC1,0,0.22605748,12364 -15035,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1c(C)cccc1C,0,0.8264763,337 -15037,CCCCn1c(N)nc2ccccc21,0,0.26097384,10542 -15040,CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC,0,0.3613031,6695 -15046,CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1,0,0.23031223,12106 -15053,COc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.6147305,1908 -15116,Cc1cc(Cl)ccc1N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)S(C)(=O)=O,0,0.29832104,8880 -15142,CCc1ccc(NC(=O)c2cnn3ccccc23)cc1,0,0.25069648,11032 -15173,CN(CC(CC(=O)O)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.18389226,15108 -15189,O=S(=O)(c1ccccc1)N1CCN(c2ncccn2)CC1,0,0.20720012,13538 -15202,Cc1ccc(C(=O)N2C3C=CC(C3)C2(C(F)(F)F)C(F)(F)F)cc1,0,0.26298654,10456 -15234,COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1,0,0.15178274,17439 -15243,CCc1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.33342755,7585 -15252,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1,0,0.27949214,9693 -15281,COc1ccccc1CNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.052075613,23179 -15320,CCOC(=O)CCSc1nc(C)c2cc(C)ccc2n1,0,0.32660067,7828 -15326,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c(OC)c1,0,0.67941004,1281 -15327,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1OC,0,0.52207744,3188 -15356,CCOc1c(OC)ccc2c3c(c(=O)oc12)CCCC3,0,0.4648244,4215 -15362,CCOC(=O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.84057045,289 -15364,Cc1ccc(N(C)C(=O)Oc2cccc3ccc(C)nc23)cc1,0,0.632335,1709 -15380,COc1ccccc1-c1cc(C(=O)NCCc2ccccc2)no1,1,0.43764967,4763 -15395,COc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1,0,0.1655317,16452 -15403,CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.15838394,16982 -15409,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.18386665,15110 -15411,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.1591798,16915 -15414,Cc1noc(C)c1S(=O)(=O)N1CCCCC1,0,0.20686322,13568 -15431,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)NCCOC,0,0.19888216,14083 -15471,COc1ccccc1OCc1ccc(C(=O)N(C)C)o1,0,0.19667478,14212 -15488,COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,0,0.32735816,7803 -15489,O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1,0,0.21326058,13155 -15498,COc1cc(-c2nc3cnccn3c2Nc2ccc(C(C)C)cc2)ccc1O,0,0.9360516,43 -15503,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1,0,0.27154097,10068 -15508,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(C)cc1,0,0.15313336,17346 -15509,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1,0,0.16144043,16759 -15528,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.16892701,16199 -15530,CCn1cc(C=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.3370772,7460 -15542,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.12704363,19305 -15551,CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1,0,0.19204871,14529 -15556,COC(=O)c1sccc1NC(=S)N1CCC(C)CC1,0,0.108626686,20586 -15562,CCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1,0,0.44652995,4601 -15576,CC(=O)NCCn1c(SCc2ccc(C)cc2C)nc2ccccc2c1=O,0,0.3193805,8094 -15592,COC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21,0,0.48928577,3750 -15599,Cc1ccc(CN2CCNC2=O)cc1,0,0.16638336,16405 -15606,Cc1ccc(C)c(CSc2ncccc2C(=O)O)c1,0,0.14633381,17850 -15608,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCCCC3C)c(=O)c2c1,0,0.15519649,17206 -15645,COc1cc(C2=NOC(C(=O)NCc3cccs3)C2)cc(OC)c1OC,1,0.7485606,716 -15653,COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1,0,0.7003733,1096 -15676,CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.28427574,9495 -15724,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.67554975,1320 -15732,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OCC,0,0.11080449,20448 -15738,Cc1ccc(C)c(N(C)C(=O)c2coc(=O)c3ccccc23)c1,0,0.5309941,3056 -15756,Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(=O)NCc1ccco1,0,0.62445253,1790 -15758,COc1cc(NC(=O)CCc2nc(-c3cccs3)no2)cc(OC)c1OC,0,0.24356635,11405 -15784,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.20921797,13406 -15821,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1,0,0.41201347,5332 -15849,O=C(NC1CCCC1)c1ccc(CSCc2ccccc2F)o1,0,0.14111675,18262 -15858,Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1,0,0.7455784,731 -15867,CC1CCN(c2c(NCC3CCC(C(=O)N4CCCC(C)C4)CC3)c(=O)c2=O)CC1,0,0.045627877,23280 -15870,CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(OC)cc1,0,0.13600433,18640 -15872,N#CCOc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.37825832,6193 -15873,CCCCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.40004256,5624 -15890,CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2C)CCCCC1,0,0.17818011,15537 -15894,CCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,0,0.26327282,10436 -15923,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.042022396,23332 -15928,Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)c(C)c1,0,0.3560653,6836 -15929,CCCCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.10675112,20691 -15939,Cc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1C,0,0.12239425,19634 -15941,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCC(C)C)ccc21,0,0.10509841,20780 -15944,CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.20508452,13680 -15965,Cc1ccc(NC(=S)NN2CCOCC2)c(C)c1,0,0.184067,15095 -15983,COC(CNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C)OC,0,0.34584883,7172 -15990,CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.45724407,4355 -15993,COC(CNC(=O)c1cc(C)nn1-c1ccccc1)OC,0,0.1346085,18743 -16025,COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1,0,0.26917133,10161 -16059,Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1,0,0.49812272,3585 -16064,CCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1,0,0.13041492,19049 -16097,COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,0,0.22698602,12307 -16100,CCOC(CNC(=O)CCc1c(C)nc2ncnn2c1C)OCC,0,0.14286996,18106 -16116,CN(CCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1ccccc1,0,0.06770418,22759 -16119,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.1381833,18477 -16127,C=CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.24235171,11466 -16163,Cc1cccc(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1,0,0.14196242,18189 -16167,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.16756709,16313 -16173,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1,0,0.45570052,4388 -16197,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.16593328,16432 -16198,COc1cccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.099136546,21159 -16240,Cc1nn(Cc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Cl,0,0.38071203,6117 -16242,CCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S,0,0.2858258,9411 -16246,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccccc2)n2nnnc2N1,0,0.36262253,6651 -16253,CCC(COC(=O)NC)NC(=O)Oc1ccccc1,0,0.17341582,15884 -16272,O=C(CCSCCc1ccccn1)Nc1ccc(Br)cn1,0,0.11110108,20436 -16287,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.13488032,18726 -16296,COc1ccc(C2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.49834013,3580 -16298,Cc1cc(C(=O)Nc2cccnc2Cl)on1,0,0.187908,14806 -16311,CC(=O)c1ccc2cccc3c2c1N=CN3C,0,0.36563313,6554 -16339,COc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1,0,0.50869846,3391 -16346,CCCCCCC1CCC(C(=O)NC(CCSC)C(=O)NC(C(=O)OC)C(C)C)CC1,1,0.07438744,22493 -16360,CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)cc1,0,0.4612639,4274 -16381,Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12,0,0.6190055,1859 -16396,CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1,0,0.28531748,9438 -16405,CCC(C(=O)O/N=C(\N)c1ccc(Cl)cc1)c1ccccc1,0,0.3864792,5963 -16412,CCC(C(=O)O/N=C(\N)c1cccc(C)c1)c1ccccc1,0,0.22088067,12653 -16456,Cc1ccc(C(=O)N2CC(C)OC(C)C2)c(Cl)c1,0,0.1615724,16745 -16476,CCC(Oc1ccccc1)C(=O)N1CCN(CC)CC1,0,0.15025023,17560 -16488,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(Br)o1,0,0.39202738,5820 -16499,CNC(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.6545022,1516 -16525,Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.22098723,12643 -16527,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.24958389,11075 -16538,CN(C)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.26509187,10352 -16546,Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2n1C,0,0.2000603,14015 -16547,O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2,0,0.526632,3113 -16550,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1,0,0.2499562,11062 -16584,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.12853056,19201 -16598,CCc1cn(S(=O)(=O)c2ccccc2OC)nc1N,0,0.17023356,16109 -16630,CC(=O)Nc1ccc(C(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.29851612,8871 -16635,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)Cc1ccccc1,0,0.49883175,3570 -16696,OC(c1ccccc1)c1nccn1Cc1ccccc1,0,0.3512551,6993 -16725,O=Cc1ccc(Sc2nnc(-c3ccccc3)o2)c([N+](=O)[O-])c1,1,0.578935,2339 -16730,Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1,0,0.3642097,6598 -16737,CCCN(CCC)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.43272805,4869 -16763,CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.18478082,15029 -16773,COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2c1,0,0.5043915,3467 -16778,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,0,0.16295324,16650 -16779,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.27629703,9841 -16820,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21,0,0.796987,462 -16827,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.11846564,19906 -16839,O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.21347898,13144 -16846,O=CNC(Cc1ccccc1)C(=O)O,0,0.2404651,11583 -16860,O=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.7967149,465 -16863,COc1cc(/C=C2/C(=O)N=C(N)N2C)cc(OC)c1OC,0,0.4798687,3907 -16873,Cc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.3130656,8289 -16874,Cc1ccc(C(=O)NCCSC(C)(C)C)cc1,0,0.14666408,17826 -16890,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.10420551,20845 -16898,CCN(CC)c1nc2c(s1)C(=O)CC(C)(C)C2,0,0.22096181,12647 -16929,Cc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1,0,0.36408806,6604 -16934,CC(CN1CCOCC1)OC(=O)c1cccc(Br)c1,0,0.23309137,11940 -16936,CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1,0,0.707937,1036 -16952,Cc1ccc2ncc(NC(=O)c3ccc(F)cc3)c(=O)n2c1,0,0.23712629,11744 -16959,O=C(c1cccs1)N1CCN(c2ncccn2)CC1,0,0.20730843,13529 -16971,CCCCSc1nc(C)[nH]c1[N+](=O)[O-],0,0.2709851,10094 -16978,Cc1ccc(OCCCC(=O)N2CCOCC2)cc1,0,0.09291755,21540 -16980,Clc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.7142355,989 -16997,N/C(=N\OC(=O)Oc1ccccc1)c1ccc(Cl)cc1,0,0.33359244,7579 -17010,COc1ccc(C)cc1NC(=O)Nc1ccc(Br)cn1,0,0.34920657,7055 -17041,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCC2)cc1Cl,0,0.12177954,19683 -17071,CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.19559725,14281 -17079,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,0,0.12289854,19597 -17088,Cc1ccc(C2NC(=O)Cc3ccccc32)cc1,0,0.44406706,4639 -17111,Cc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,0,0.32826,7777 -17123,O=Cc1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.6256296,1776 -17125,COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,0,0.8160142,382 -17137,Cc1ccc(NCc2cccnc2)cc1,0,0.23423755,11885 -17151,CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S,0,0.36147055,6687 -17163,Cc1cc(C)c(C(=O)c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c(C)c1,0,0.501142,3521 -17166,CC(C)CCP(=O)(O)c1ccccc1,0,0.2795427,9691 -17177,Cc1ccc(OCCCN2CCCC2)c(C)c1,0,0.2774882,9774 -17184,CCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC,0,0.19963187,14038 -17217,CCC(CC)C(=O)NCCc1ccc(OC)cc1,0,0.11091044,20444 -17220,CCC(CC)C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.33080024,7680 -17233,Cc1cc(OCCOc2cccc3cccnc23)cc(C)c1Cl,1,0.8408341,288 -17234,COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1OC,0,0.86635715,191 -17246,CC(=O)OCc1nc2ccccc2s1,0,0.24801701,11165 -17266,O=C(O)COc1cccc2ccccc12,0,0.20625202,13611 -17272,CCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)nc1C,0,0.23063387,12090 -17274,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,0,0.21601573,12989 -17294,COc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC,0,0.23547858,11826 -17303,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.3226286,7972 -17319,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1,0,0.09583468,21368 -17325,COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1,0,0.17850304,15520 -17339,CSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1,0,0.16644514,16403 -17346,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccon1,0,0.2898294,9233 -17353,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(c2ncccn2)CC1,0,0.28104717,9638 -17355,O=C(c1c(F)cccc1F)N1CCN(c2ncccn2)CC1,0,0.10587649,20741 -17363,COc1cc(/C=c2\sc3n(c2=O)CCCN=3)ccc1O,0,0.5340482,3007 -17405,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1,0,0.6648809,1415 -17406,O=C1c2ccsc2SCCN1Cc1c(Cl)cccc1Cl,0,0.4341278,4839 -17413,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1CC(=O)OC)C(C#N)=C(N)Oc1ccccc12,0,0.20335558,13797 -17443,O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1,0,0.31358162,8274 -17456,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(Cl)cc1,0,0.23800576,11703 -17474,CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.18609369,14931 -17481,Cc1nc2cccc(C)n2c(=O)c1Cl,0,0.3127619,8306 -17491,COC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.413066,5303 -17493,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccc(OC)cc2)CC1,0,0.21108544,13295 -17515,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.58224297,2293 -17517,C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.6507753,1545 -17541,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.1247596,19451 -17546,O=C(Nc1ccccc1C(=O)O)c1cncc(Br)c1,0,0.13494922,18720 -17556,COc1ccc(CN2CCSCC2)cc1C,0,0.27447912,9936 -17589,CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1,0,0.14935409,17631 -17606,Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1,0,0.37608582,6260 -17638,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C,0,0.32412726,7917 -17651,Cc1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1,0,0.14887863,17665 -17652,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.21914785,12772 -17659,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1O,0,0.79702383,461 -17676,CCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.4673786,4154 -17678,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1,0,0.7067113,1053 -17680,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)c1OC,0,0.49260777,3673 -17685,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.4644892,4217 -17688,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O,0,0.19865556,14104 -17690,CCCCCn1c(C(Cc2ccccc2)NC(C)=O)nc2ccccc21,0,0.3590123,6754 -17691,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1,0,0.2513071,10998 -17738,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1,0,0.18336219,15153 -17743,COc1ccc(C(=O)CSc2nncn2C)cc1,0,0.22852874,12210 -17759,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.22227132,12578 -17773,CN1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.28440127,9484 -17775,Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.1846692,15038 -17813,Cc1nnc(SCc2ccc(F)cc2Cl)s1,0,0.1775368,15571 -17840,CC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1,0,0.10769165,20643 -17851,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3)c2c1,0,0.48593035,3805 -17866,CCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1,0,0.3067295,8531 -17890,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.7822773,537 -17961,COc1ccccc1N1CCN(C(=O)CSc2nc(C)cc(=O)[nH]2)CC1,0,0.1936674,14405 -17994,Cc1ccc(OC(C)C)c(CN(CCO)CCO)c1,0,0.36497128,6575 -17997,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S,0,0.2941683,9047 -17998,O=C(c1cccc(F)c1)N1CCC(N2CCCCCC2)CC1,0,0.12377553,19519 -17999,CCc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.5350309,2987 -18002,COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1,0,0.12359892,19543 -18008,CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1,0,0.34963325,7040 -18021,COc1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1,0,0.29930574,8843 -18025,Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.63657796,1672 -18027,O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1,1,0.45680252,4361 -18036,Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1,0,0.5713457,2445 -18038,CC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.44931045,4541 -18110,COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,0,0.33940136,7395 -18115,Cc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1,0,0.5961706,2119 -18142,CC(C)C(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.16805343,16267 -18144,CC(=O)c1c(COC(=O)c2ccccc2)nc2ccccc2[n+]1[O-],0,0.2933613,9092 -18162,CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12,0,0.07360485,22528 -18170,COc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1,0,0.75645447,670 -18174,CCCCN1C(=O)C2NN=C(C(=O)OCC)C2C1=O,0,0.1261715,19361 -18214,Clc1ccc(COc2ccccn2)cc1Cl,0,0.4502619,4520 -18217,CC(=O)/C=C/c1ccc2ccccc2n1,1,0.6827267,1252 -18221,COC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.21786234,12862 -18244,CCCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.47531196,3991 -18246,O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1,0,0.30722415,8502 -18250,Cc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.26509976,10350 -18253,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1,1,0.18983358,14662 -18260,NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1,0,0.3285082,7768 -18281,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(F)cc3)n2)cc1,0,0.7403937,768 -18293,COc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1,0,0.30324522,8674 -18345,COC(=O)c1cc(Br)c(=O)n(-c2cccc(F)c2)c1,0,0.30249745,8707 -18366,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1,0,0.49238744,3676 -18372,CCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.7698952,594 -18394,CCOP(=O)(OCC)C(NC(=O)C(C)C)C(Cl)(Cl)Cl,0,0.15721762,17065 -18396,CCCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.47747415,3952 -18410,COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1,0,0.19834913,14120 -18439,CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccccc12,0,0.63023674,1735 -18461,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1,0,0.6117556,1943 -18467,CC(=Nc1ccc(C)cc1)c1sc2ccccc2c1O,0,0.77932954,553 -18468,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.33882916,7411 -18493,COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1,0,0.17333238,15891 -18499,C=CCN=C(NC#N)SCc1ccccc1,0,0.21465035,13068 -18500,CC(C)N=C(NC#N)SCc1ccccc1,0,0.39081573,5852 -18507,Cn1nc(-c2ccc(OCC(N)=O)cc2)c2ccccc2c1=O,0,0.1794098,15441 -18511,CN(C)CCNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.21171373,13253 -18538,CCCCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC,0,0.16122106,16781 -18554,CC(=NCCN1CCCCC1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.19835542,14118 -18557,CCCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O,0,0.71878576,943 -18588,CCOn1c(SCC)nc2ccccc2c1=O,0,0.28559282,9418 -18597,COc1ccc(/C=N/n2c(=S)n(C)c3ccccc32)cc1OC,0,0.52305025,3168 -18609,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12,1,0.7213956,920 -18616,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.14162579,18216 -18620,CC(C)OC(=O)C(CC(=O)O)N1CCOCC1,0,0.096487194,21345 -18639,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCOCC3)n2)cc1,0,0.2648116,10371 -18644,CC(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1,0,0.20634119,13601 -18646,CNc1nc(-c2c[nH]c3ccccc23)cs1,0,0.468222,4138 -18650,Cc1cc2c(c(=O)n1Cc1ccco1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.652259,1535 -18654,COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O,0,0.14939117,17630 -18682,COC(=O)[C@H](CCSC)NC(=O)NCCc1ccccc1F,0,0.07572675,22427 -18695,CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.22805046,12238 -18710,N#CC1(C#N)COC23CCCCC2C1(C#N)C(=N)O3,0,0.42649078,4994 -18730,Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1,0,0.8921966,129 -18764,CCCCCOc1ccccc1C(=O)NCCC(=O)O,0,0.18916309,14718 -18768,CCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.10527765,20768 -18797,CCC(C)[C@H](NC(=O)NCCCc1ccccc1)C(=O)OC,0,0.111388825,20412 -18809,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.5506533,2770 -18810,Cc1cc(=O)[nH]c2cc(O)ccc12,0,0.3661606,6537 -18834,O=C(CCc1nc(-c2ccccc2)no1)NC1CCCCC1,0,0.165479,16455 -18837,CC(=O)Nc1ccccc1OCC1CC(c2ccccc2)=NO1,0,0.43313354,4859 -18844,Cc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.70301473,1082 -18854,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CC(C)OC(C)C1,0,0.18011573,15392 -18859,Cc1cc(C)n2ncnc2n1,0,0.12682618,19327 -18889,CC(Sc1nc(-c2ccccc2)nc2c1COC(C)(C)C2)C(=O)N1CCOCC1,0,0.2719276,10050 -18890,COc1ccc(N2C(=O)CCC2(C#N)c2ccc(OC)cc2)cc1,0,0.36281493,6645 -18910,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cnn1-c1ccccc1,0,0.121439986,19705 -18915,COc1ccccc1-n1c(O)c(C=NC2CC2)c(=O)[nH]c1=O,0,0.182399,15219 -18927,COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)C)cc2oc1=O,0,0.17032118,16101 -18948,CC(C)C[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.14744733,17752 -18960,COC(=O)c1cc(Br)c(=O)n(-c2ccc(F)cc2)c1,0,0.30402735,8631 -18966,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1C,0,0.15936787,16902 -18974,c1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1,0,0.16473764,16516 -18995,CC(=O)Nc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.41849595,5176 -19004,CC(=O)c1ccc(CCCCCCCCCC(=O)O)s1,0,0.21443333,13081 -19009,Cc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1,0,0.37478918,6298 -19036,CC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C,0,0.45403987,4435 -19043,CC(=O)Nc1ccccc1-c1nn[nH]n1,0,0.096525684,21342 -19075,COc1cccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)c1,0,0.25559857,10780 -19079,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4)ccc3n2C)CC1,0,0.1580601,17006 -19098,CCOC(=O)C1CCCc2c1[nH]c1c(C(N)=O)cccc21,0,0.2957598,8982 -19104,C=CCC(C#Cc1ccccc1)[N+](C)(C)CC=C,0,0.5209064,3203 -19125,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.38634586,5966 -19136,CC(C)C(O)(C#CCN1CCCC1)c1ccccc1,0,0.33922398,7400 -19138,C#CCOCOCC#CCN(CC)CC,0,0.18905403,14725 -19161,CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(Br)cc1,0,0.29312265,9100 -19164,CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1,1,0.46640307,4177 -19187,Cc1cc(SCC(=O)Nc2ccccc2C)nc(C)n1,0,0.23270832,11966 -19213,CC1(C)OC(=O)C(=NNc2ccc(O)cc2)C(=O)O1,0,0.3281774,7782 -19221,Cc1cc(NCCO)nc(N2CCOCC2)n1,0,0.17358658,15871 -19257,CSCCC(C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.12977895,19095 -19277,O=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCS1,0,0.23902981,11656 -19279,O=C(C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.15902893,16927 -19292,CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,0,0.42685828,4988 -19305,COc1cccc(-c2cc(C(=O)O)[nH]n2)c1,0,0.14079374,18289 -19315,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1,0,0.59773564,2098 -19357,S=c1[nH]nc(-c2ccccc2)o1,0,0.20225927,13882 -19369,CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.5977806,2097 -19403,CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2,0,0.22546478,12401 -19409,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1ccc(OC)c(OC)c1,0,0.79115266,491 -19412,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)N1CCCCC1)c2NCCO,0,0.41794977,5190 -19415,C/C(=N/NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1,0,0.18677251,14877 -19418,COc1ccccc1-n1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.12622896,19359 -19419,C=CCn1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.28123122,9629 -19429,CCCCn1cnc2c([nH]c3ccccc32)c1=O,0,0.24060903,11577 -19430,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O,0,0.20476113,13701 -19455,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,0,0.35638756,6829 -19479,C=C(C)CSc1nnc(-c2ccc(C)cc2)n1N,0,0.1383332,18461 -19491,Cc1ccc(-c2nn(CC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1,0,0.27791,9754 -19526,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(C(N)=O)CC3)nc12,0,0.32927358,7738 -19529,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1,0,0.13900937,18410 -19536,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(Cl)cc4)C3=O)C2)c(OC)c1,0,0.26408178,10403 -19557,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)cc1)CC2,0,0.3463636,7158 -19568,CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1N,0,0.08527397,21952 -19572,CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S,0,0.8001841,451 -19577,O=C1Nc2ccccc2C12NCCc1c2[nH]c2ccccc12,0,0.66427827,1423 -19588,CC1(C)CC(=O)c2cn3ncnc3nc2C1,0,0.16755229,16316 -19595,CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3,0,0.51888925,3239 -19641,COc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1OC,0,0.21241018,13205 -19647,Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1,0,0.7909853,492 -19650,C[C@H](N)c1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.32685345,7819 -19654,COc1ccc(-c2nnc3n2N=C(C)CS3)cc1,0,0.21734078,12899 -19685,COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCCC2,0,0.5755916,2385 -19687,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1,0,0.23018983,12115 -19691,COc1ccc(-c2c(C)n([O-])c(C)c(-c3ccccc3)[n+]2=O)cc1OC,0,0.7165316,965 -19693,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Cl,0,0.30354884,8653 -19696,CCN(CC)CCn1c2ccc(F)cc2c2nc(C)sc21,0,0.61801845,1871 -19712,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(OC)cc3)ccc2n1C,0,0.1679692,16280 -19724,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1OC,0,0.07286067,22554 -19750,CC1CC(=O)c2cn3c(nc2C1)nc1ccccc13,0,0.428708,4959 -19754,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)CC1,0,0.29935136,8839 -19760,COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1,0,0.52193576,3191 -19774,Cc1nc2ccccc2n1/N=C/c1cccnc1,0,0.39781904,5684 -19777,Cn1c(N2CCNCC2)nc2ccccc21,0,0.20430657,13731 -19782,Cc1cc(C)nc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.24168637,11507 -19785,OCCN(CCO)c1ncnc2c1oc1ccc(Br)cc12,0,0.6159072,1892 -19786,CCCN1C(=O)C(NC(C)=O)c2ccccc21,0,0.15097417,17506 -19793,CC(C)C12CN3CCN(CC(C3)/C1=N\O)C2,0,0.23417528,11888 -19807,COC(=O)c1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1,0,0.556717,2679 -19820,COc1cccc(/C=N/n2cnc3ccccc32)c1OC,0,0.5365208,2969 -19860,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.68277043,1251 -19861,COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1,0,0.6539111,1519 -19877,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccccc1,0,0.20078893,13967 -19895,CCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21,1,0.7528052,689 -19914,Nc1nc2ccccc2nc1N1CCCC1,0,0.3600882,6732 -19916,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccccc2)no1,0,0.22668625,12320 -19972,Cc1ccc(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c(C)c1,0,0.1789343,15478 -19984,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC,0,0.5967959,2114 -19998,COc1ccc(-c2csc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1,0,0.33384576,7572 -20010,CCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.12934984,19131 -20011,O=C(Nc1ccc(Cl)cc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1,0,0.45474252,4420 -20012,CCOc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,0,0.29617986,8964 -20015,CCOn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.60805637,1988 -20042,Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.54617935,2836 -20049,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1ccc(Cl)cc1Cl,0,0.27322137,9995 -20050,O=C1CSC2(C(=O)N3CCCc4cccc2c43)N1c1cccc(C(F)(F)F)c1,0,0.4224311,5091 -20089,Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2,0,0.26604417,10291 -20094,COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1OC,0,0.53609246,2973 -20096,CCOC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1,0,0.35740578,6806 -20099,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.16286978,16657 -20117,O=C(Nc1cccc(Cl)c1)N(CCN1CCOCC1)Cc1ccccc1F,0,0.21712251,12916 -20122,c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.38500512,6001 -20125,CC(C)CC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)c1,0,0.41989547,5143 -20155,COc1ccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1,0,0.7125659,1002 -20157,CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1,0,0.2866007,9375 -20187,CN(C)CCSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2,0,0.3672109,6505 -20192,CCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.21146977,13271 -20220,Clc1ccccc1-c1nc2ccccc2c2nncn12,0,0.58132607,2307 -20234,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cccs1,0,0.52818775,3092 -20249,Cc1cccc(Oc2ccc(N)cc2)c1,0,0.45062056,4509 -20307,Cc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1,0,0.13847195,18454 -20321,COCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.117987365,19951 -20332,CC(C)CCNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.13173941,18954 -20355,O=C(c1ccccc1Cl)N1CCNCC1,0,0.21057712,13326 -20356,CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.3772775,6229 -20357,O=C(O)CSc1nccn1-c1cccc(Cl)c1,0,0.08894581,21765 -20402,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc[nH]1)C2=O,0,0.124936044,19441 -20410,Cc1ccc(-n2ccnc2SCC(=O)O)c(C)c1,0,0.09688213,21320 -20427,CC(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.17103994,16042 -20429,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.60932255,1976 -20511,CCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OCC)c1OCC,0,0.13534454,18691 -20556,Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1,0,0.8032143,441 -20567,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.17786513,15549 -20581,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)OC)c1,0,0.11878367,19884 -20589,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1NCCO,0,0.40980956,5380 -20612,Cc1noc(C)c1COc1cccc(C(=O)NCc2cccc(Cl)c2)c1,0,0.3907488,5854 -20622,COc1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1,0,0.18097985,15322 -20639,Cc1c(NC(=O)C(C)Sc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C,0,0.17927371,15452 -20683,CCOc1ccccc1NC(=O)Cc1coc2cc(C)ccc12,0,0.5471503,2817 -20689,Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3s2)n1,0,0.400198,5616 -20691,N#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1,0,0.4608732,4286 -20699,Fc1cccc(-c2nn[nH]n2)c1,0,0.12195836,19672 -20722,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC(C)c2ccccc2)n1,0,0.39084876,5851 -20724,CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21,1,0.8906057,136 -20746,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2CC(C)C)cc1,0,0.13092332,19006 -20784,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(N)=O,0,0.13139743,18977 -20785,COc1ccc(NC(=O)CSc2nc(C)cs2)cc1OC,0,0.202272,13881 -20819,COc1ccccc1NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O,0,0.15142126,17465 -20824,CC1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CC1,0,0.06590296,22820 -20837,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl,0,0.07899054,22289 -20855,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl,0,0.20941743,13392 -20873,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.2905057,9207 -20874,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1,0,0.3630149,6640 -20878,COc1ccc(C2N=C(N)N=C(N)N2c2ccccc2OC)cc1OC,0,0.4801084,3903 -20906,CNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.12568872,19389 -20917,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1,0,0.1309774,19003 -20940,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C(C)(C)C)c1C,0,0.3055551,8573 -20945,Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C,0,0.1788579,15487 -20948,CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)O)n2CC(C)C,0,0.11026707,20478 -20950,CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O,0,0.15757741,17039 -20973,O=C(c1ccc2ncsc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.5012287,3518 -20988,CCSc1nnc(Nc2ccc(C)cc2)s1,0,0.27772722,9764 -20989,COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(OC)c1OC,0,0.20015071,14011 -20995,Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1,0,0.30350316,8656 -20996,O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl,0,0.41650823,5224 -21001,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.13746093,18536 -21022,O=C(ONC1=NCCCCC1)c1c(F)cccc1F,0,0.11523854,20148 -21033,Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1038629,20862 -21040,CC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O,0,0.12244939,19627 -21057,Cc1cc(C(=O)OC2CCOC2=O)c2ccccc2n1,0,0.23967974,11626 -21063,COc1ccccc1NC1=NC(C)(C)N=C(N)N1,0,0.20178068,13913 -21076,CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.083856,22023 -21077,Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.7538158,683 -21113,O=C(NCCCn1ccnc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.09845394,21212 -21116,C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O,0,0.5331325,3019 -21138,O=C(O)c1ccccc1CSc1nc2ccccc2o1,0,0.21493414,13052 -21139,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O,0,0.124340825,19481 -21167,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CC(C)OC(C)C3)[nH]c2c1,0,0.08181429,22138 -21218,CCc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1,0,0.5316685,3044 -21227,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.25484475,10821 -21243,CC(=O)c1cc(C#N)c(SCc2ccc(F)cc2)nc1C,0,0.5520566,2749 -21247,CC1CN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC(C)O1,0,0.31609744,8194 -21279,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC(C)C)o1,0,0.31499785,8229 -21282,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCC(C)C3C)nc2c1,0,0.1293945,19128 -21289,N#C/C(=C(\O)CCl)c1nnc2n1CCCCC2,0,0.29196236,9144 -21327,CCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.18589965,14943 -21329,Cc1sc2ncnc(OCC(=O)NC(C)C)c2c1C,0,0.2483055,11151 -21347,CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,0,0.7346683,810 -21357,Cc1cc(N)ccc1N1CCCC1,0,0.2575376,10695 -21428,COC(=O)c1nc(NC(=O)c2ccccc2)n[nH]1,0,0.1436933,18040 -21456,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C,0,0.17226426,15968 -21495,COc1ccc2c(=O)cc(C(=O)O)oc2c1,0,0.15435591,17264 -21511,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1C,0,0.5709543,2452 -21518,CCOc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(N)=O,0,0.33817348,7428 -21532,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1,0,0.080999866,22178 -21541,COc1ccc(C(=O)Nc2ccccc2C(=O)N(Cc2ccco2)C(C(N)=O)C(C)C)cc1,0,0.2011955,13944 -21564,CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.26524207,10337 -21566,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1,0,0.18688746,14868 -21577,COc1cc(OC)nc(NC(=O)CCl)n1,0,0.66809386,1384 -21606,CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1,0,0.1813354,15289 -21614,c1ccc(-c2cc(N3CCOCC3)nc3ccccc23)cc1,0,0.68309057,1248 -21615,CCCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.71164817,1012 -21652,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCNCC1,0,0.2693816,10149 -21675,CCCc1nc2ccccc2c(C(=O)O)c1CC,0,0.2691775,10160 -21678,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1,0,0.14333785,18073 -21681,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.048792385,23236 -21682,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.07538508,22439 -21686,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C,0,0.24634008,11257 -21692,N#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1,0,0.45011047,4524 -21699,Cc1ccc2nc(C)/c(=N\O)c(C)nc2c1,0,0.5267607,3110 -21717,Cc1cc(C)nc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.18402804,15099 -21757,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1,0,0.2375655,11721 -21761,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.12510161,19431 -21763,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1,0,0.23661087,11776 -21806,C=CCNC(=O)CSc1nnc(-c2cccs2)o1,0,0.12747687,19273 -21814,N#Cc1ccc(OCC(=O)NCCc2ccccn2)cc1,0,0.063885525,22872 -21823,COCCN(CCOC)C(=O)CC(=O)N(CCOC)CCOC,0,0.13564369,18672 -21826,CC(C)c1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1,0,0.08084181,22185 -21842,CC(=O)NCCC(=O)Nc1cc(F)ccc1C,0,0.075932994,22418 -21863,COc1ccccc1NCCC#N,0,0.18656506,14889 -21903,CC(C)NC(=O)CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.08431759,21995 -21928,Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1,0,0.65741885,1488 -21935,CCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1,0,0.20773229,13505 -21941,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCc2ccccc21,0,0.19625139,14243 -21948,CSc1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.08254129,22095 -21976,CCOC(=O)Nc1nc2ccccc2s1,0,0.31478357,8238 -21977,Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.5518425,2753 -22022,CSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12,0,0.5442909,2867 -22026,CN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O,0,0.41997445,5140 -22049,O=C(CSc1ncn[nH]1)Nc1c(F)cc(F)cc1Br,0,0.18790834,14805 -22057,Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.52568173,3122 -22062,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn12,0,0.20803468,13488 -22066,Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3,0,0.73201543,833 -22075,O=C(CSc1nnnn1-c1ccccc1)NCc1cccs1,0,0.17617586,15690 -22136,CCCC(C)NC1=NCCCCC1,0,0.17714965,15608 -22138,COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1,0,0.16244464,16692 -22139,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)nc1,0,0.09820129,21231 -22185,COc1cc(OC)c(C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.28711984,9356 -22195,COc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O,0,0.37898737,6175 -22203,COc1c(Cl)cc(C(=O)Nc2ccc(Cl)cn2)cc1Cl,0,0.61508834,1903 -22220,Nc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1-c1ccccc1,0,0.38396418,6023 -22266,Cc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,0,0.3656599,6552 -22301,COCCCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.26820064,10203 -22306,O=C(Nc1nnc(-c2ccccc2SCc2ccccc2F)s1)Nc1ccccc1F,0,0.5844108,2253 -22314,COCCCNC(=S)NNC(=O)c1cccnc1,0,0.11000816,20498 -22336,OCCNCCOc1ccccc1-c1ccccc1,0,0.35122302,6995 -22366,O=C(O)CCC(=O)Nc1ccc(OCC(=O)O)cc1,0,0.08319933,22061 -22370,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O,0,0.41253805,5320 -22372,Cc1nc2ccccc2c(=O)[nH]1,0,0.25968242,10593 -22376,Fc1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.22149232,12624 -22378,CCn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.25084513,11021 -22383,O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.62622625,1770 -22402,Cc1cc(OCCOCCNC(C)C)cc(C)c1Cl,0,0.36325788,6631 -22420,CCC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.3410833,7342 -22451,O=C(O)CSc1nc2ccccc2[nH]1,0,0.15149203,17462 -22452,O=C(O)CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O,0,0.57714283,2363 -22468,CC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N,0,0.24332438,11418 -22476,CCN(CC)CCN(C)Cc1ccc(Br)cc1,0,0.30258903,8700 -22489,CCc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.167324,16336 -22491,COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1Cl,0,0.5405426,2922 -22495,Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1,0,0.26521593,10341 -22509,O=C(O)Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.23829634,11685 -22515,CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1,0,0.08745062,21840 -22526,CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.5200373,3215 -22554,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC(C)C)c1C,0,0.16691034,16370 -22560,Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O,0,0.23882166,11662 -22601,O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cnccn1,0,0.42053553,5130 -22616,CC(C)N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.5385494,2949 -22635,Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.06306848,22895 -22638,CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1,0,0.56054884,2621 -22642,COc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1,0,0.28392288,9506 -22644,O=C(COC(=O)c1n[nH]c2ccccc12)NCc1ccccc1,0,0.17720243,15605 -22647,CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1C,0,0.3856108,5982 -22680,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1,0,0.08965422,21723 -22722,CCCn1c(N)c(Sc2ccccc2)c(=O)n(CCC)c1=O,0,0.38572958,5979 -22738,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1OC,0,0.10705218,20677 -22774,N#Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1,0,0.07681705,22386 -22778,COc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1,0,0.14008838,18336 -22823,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1,0,0.1110329,20441 -22852,Cc1ccccc1OCCN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.35289785,6931 -22862,Cc1nnc(SCc2nc3ccccc3nc2C)s1,0,0.1344051,18755 -22896,COc1ccc(-n2cnnc2SCC(=O)NCc2cccs2)cc1,0,0.16394873,16570 -22902,Cc1ccccc1SCC(=O)Nc1cccc(C#N)c1,0,0.24133712,11530 -22910,COC(=O)CNC(=O)c1ccccc1C,0,0.11978666,19816 -22930,CC(C)(C)c1ccc(OP(C)(=O)O)cc1,0,0.35801867,6788 -22955,CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C,0,0.17710117,15614 -22973,COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.38210297,6068 -22990,COc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,0,0.055098273,23115 -23011,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1,0,0.6896861,1190 -23012,C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.10101148,21041 -23022,CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)o1,0,0.2063245,13602 -23033,CCn1nc(C)cc1Nc1ccccc1,0,0.23389709,11904 -23040,CC(C)(C)c1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,0,0.6489385,1558 -23047,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1,0,0.06882405,22721 -23061,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.11213462,20371 -23094,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1,0,0.3083528,8454 -23111,Cn1cnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.18413657,15089 -23116,COc1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.71313375,997 -23119,CC(C)Cn1c(-c2ccco2)n[nH]c1=S,0,0.21906595,12776 -23136,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,0,0.1404782,18312 -23147,CCOCCCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.32873055,7758 -23160,CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.09966614,21121 -23191,O=C(COc1ccccc1)NC1=NCCS1,0,0.09958701,21130 -23199,CC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.13081397,19013 -23215,COc1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1,0,0.7018204,1090 -23242,CCC(CC)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.12903817,19165 -23243,CC(C)NC(=O)NC(=O)CSc1nncn1C,0,0.118306495,19926 -23263,Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1,0,0.8356102,302 -23272,CSc1ncccc1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.064846985,22846 -23274,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C3=NNC(=O)CC3)c2C)cc1,0,0.19091769,14601 -23287,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1,0,0.13032717,19056 -23297,O=C(NNC1=NCCC1)c1ccc(Br)cc1,0,0.18619224,14920 -23308,COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)c(OC)c1,1,0.91993356,73 -23322,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1,0,0.24365354,11398 -23338,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.11132649,20416 -23353,O=[N+]([O-])c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.55870944,2650 -23354,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(C(C)=O)c1,0,0.12260255,19614 -23392,O=Cc1ccc(N2CCCCCC2)cc1,0,0.3826894,6049 -23402,Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)O,0,0.3399499,7374 -23441,Cc1ccsc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.61362374,1922 -23470,CC(C)NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1,0,0.1492905,17636 -23482,Cc1ccccc1-c1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.22379294,12495 -23490,Cc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1,0,0.13280179,18895 -23511,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.39459386,5758 -23516,Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1C,0,0.07490453,22468 -23519,CCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.21351382,13142 -23551,Cc1ccnc2nc(C(=O)Nc3nnc(CC(C)C)s3)nn12,0,0.15318468,17344 -23553,Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)o1,0,0.37963316,6157 -23591,O=S(=O)(Nc1ccncc1)c1ccc(Cl)cc1,0,0.25169078,10979 -23603,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1,0,0.1482425,17710 -23609,C/C(N)=C(/C#N)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1,0,0.12458333,19459 -23631,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(Cl)cc1,0,0.18060303,15350 -23661,CCOCCCn1c(=O)c(NC(=O)c2ccc(OCC)cc2)c2n(c1=S)CCCCC2,0,0.29990408,8812 -23663,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O,0,0.72178745,916 -23701,CC(=O)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.09058838,21670 -23705,Fc1ccccc1NC(=S)NN(Cc1ccccc1)c1ccccc1,0,0.58295125,2274 -23715,Cc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnnn1-c1ccccc1,0,0.50229925,3500 -23716,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.24042833,11587 -23719,COc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1,0,0.6293555,1742 -23770,CCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O,0,0.29047966,9208 -23785,Cc1nc(C)c(C(=O)N/N=C/c2cn(C)c3ccccc23)s1,0,0.6049173,2029 -23812,Cc1sc2ncnc(SCC(=O)NCC(C)C)c2c1C,0,0.21887842,12796 -23826,Cc1oc2c(c1C(=O)NCCO)CCCC2,0,0.20930621,13400 -23829,Cc1csc(=NC(=O)c2ccccc2)n1CCO,0,0.20860003,13446 -23833,Clc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1,1,0.68683374,1217 -23835,CSc1nnc(Nc2ccccc2C)s1,0,0.16826008,16252 -23840,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c1C,0,0.4430255,4656 -23879,NS(=O)(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1,0,0.35305297,6926 -23881,O=[N+]([O-])c1ccccc1CNCCc1ccc(F)cc1,0,0.40869576,5408 -23895,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.1254543,19402 -23906,O=C(Nc1cccnc1)C1CC(c2ccccc2O)=NO1,0,0.33972073,7383 -23918,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2=O)cc1,0,0.12804142,19238 -23933,COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,1,0.27545586,9886 -23937,O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.2949642,9014 -23944,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1,0,0.079238564,22273 -23996,COc1ccc(NCC(=O)Nc2ccc(C#N)cc2)cc1Cl,0,0.25189683,10965 -24002,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1,0,0.1981796,14129 -24026,COc1ccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.41770104,5196 -24039,CCOC(=O)N1CCN(C(=O)c2cccc(OC)c2O)CC1,0,0.12333318,19558 -24043,O=C1CCC(C(=O)OCc2ccccc2)N1,0,0.1182817,19928 -24053,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1071202,20671 -24088,COc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1OC,0,0.06432605,22860 -24109,Cc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)NC(C)C)c2)c1,0,0.43741524,4768 -24117,CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1Cl,0,0.24947384,11081 -24125,CCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,0,0.696054,1138 -24143,COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(C(=O)OC)c1C,0,0.18723638,14847 -24158,CCCCN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1,0,0.19032724,14636 -24164,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10018866,21084 -24172,CC(C)(C)c1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.21613167,12983 -24176,O=C(COC(=O)C1CC1)NCc1ccccc1Cl,0,0.05585606,23099 -24181,COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1,0,0.2473563,11203 -24188,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C#N)cc1)CC2,0,0.23676686,11762 -24210,CSCCC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1,0,0.13327855,18854 -24213,COc1ccc(CC(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.12020407,19788 -24217,CC1Sc2ccc(C(=O)O)cc2NC1=O,0,0.1534268,17319 -24223,COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.40348357,5530 -24251,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl,0,0.12630786,19355 -24271,COc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.092368975,21564 -24300,O=C(O)Cn1c(=O)cnc2ccccc21,0,0.11785996,19957 -24311,CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.34425837,7227 -24332,O=C(NNC(=S)Nc1ccccc1)c1cccc(Br)c1,0,0.27001658,10129 -24334,Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1,0,0.48083594,3886 -24354,CCOc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1,0,0.7303912,853 -24367,CN(C)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.22973917,12143 -24369,O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.27424124,9948 -24371,Cc1ccsc1C(=O)Nc1ccccc1N1CCOCC1,0,0.24693087,11230 -24374,CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.1647482,16514 -24428,O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12,0,0.5975749,2100 -24447,CC1CCC(NC(=O)COc2ccccc2C(N)=O)CC1,0,0.08960168,21726 -24452,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,0,0.16018999,16858 -24476,COc1c(C)cccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.52544093,3128 -24495,CC(C)N(CCNS(=O)(=O)c1ccc(Cl)cc1)C(C)C,0,0.35497296,6862 -24507,CCOc1ccc(NC(=O)CNc2ccc(C)cc2Cl)cc1,0,0.47348967,4030 -24508,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccc(OC)c(OC)c2)cc1,0,0.13487202,18731 -24512,COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1OC,0,0.21207762,13232 -24519,CNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.3840032,6021 -24522,O=S(=O)(c1ccccc1)n1ccc2cccnc21,0,0.26275408,10462 -24538,CC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.3524459,6951 -24543,Nc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.1602801,16852 -24555,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2[nH]1,0,0.2700976,10126 -24563,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.11286753,20322 -24564,Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C,0,0.58701247,2220 -24575,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1,0,0.22544433,12404 -24592,COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.15335143,17325 -24605,NS(=O)(=O)c1cccc(NC(=O)CSc2ccccn2)c1,0,0.11066159,20455 -24670,Cc1ccc(S(=O)(=O)N/N=C/c2cn(C)nc2C)cc1,0,0.21722072,12909 -24710,COc1ccc(N2CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)cc1,0,0.37785196,6207 -24728,CCc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.19362007,14413 -24735,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1,0,0.1429085,18102 -24739,CCc1ccccc1N(CC(=O)N/N=C/c1ccc(OC(=O)OC)c(OC)c1)S(C)(=O)=O,0,0.26852998,10186 -24743,Cc1ccc(CN(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4602224,4296 -24760,Cc1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1,0,0.31800658,8137 -24787,Cc1ccc(S(=O)(=O)NC(CC(=O)n2nc(C)cc2C)c2ccccc2)cc1,0,0.16160649,16742 -24790,CCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.36354774,6621 -24796,O=C(N/N=C/C1CC=CCC1)c1ccccc1O,0,0.2635848,10420 -24804,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.17757905,15567 -24821,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1,0,0.7170115,959 -24829,CSC(=NNC(=O)c1ccc(O)cc1)SC,0,0.16446023,16539 -24835,Cc1ccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.31263414,8313 -24851,COc1ccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)cc1,0,0.6234173,1799 -24854,CCn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.6062745,2009 -24870,Cc1cccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.28260043,9564 -24879,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1,0,0.16089807,16801 -24881,O=S(=O)(/N=C(/Nc1ccccc1F)c1ccccc1)c1ccccc1,0,0.32945862,7728 -24904,CN(C)/N=C/c1c(O)ccc2ccccc12,0,0.47521046,3993 -24950,Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.40014604,5619 -24960,CCCCCCCCCCCC(=O)N/N=C/c1ccco1,0,0.6874404,1214 -24973,CCOC(=O)c1nn(-c2cccc(Cl)c2)c(C)c1C(C)=O,0,0.32517385,7883 -24980,NS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.37716815,6233 -25000,Cc1cccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1,0,0.28389546,9508 -25016,Cc1nn(C)cc1/C=C1\SC(=S)NC1=O,0,0.46051872,4294 -25024,Cc1cccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1,0,0.78425294,525 -25057,CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1,0,0.88011533,157 -25084,CCCC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.3560414,6838 -25106,COc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.20805113,13485 -25107,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1,0,0.23135476,12042 -25142,CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.5046686,3462 -25152,Cc1ccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)cc1,0,0.3300294,7706 -25174,Clc1ccc(COc2ccccc2CNCc2cccnc2)cc1,0,0.467337,4156 -25200,COc1ccccc1NC(=S)N(Cc1c(C)nn(C)c1C)C1CC(=O)N(c2cccc(C)c2)C1=O,0,0.2728537,10006 -25210,CC(=O)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.35335255,6914 -25226,C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Cl)ccc1O,0,0.5954394,2122 -25240,O=c1[nH]cnc2c([N+](=O)[O-])cccc12,0,0.31121966,8371 -25263,O=S(=O)(/C=C/c1ccccc1)c1ccccc1,0,0.71160144,1013 -25271,CC(C)c1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.18828236,14778 -25273,Cc1ccc(C)c(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1,0,0.3484149,7081 -25292,CCN1CCCC1CNCc1ccccc1OCc1ccc(F)cc1,0,0.43938267,4727 -25308,CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1,0,0.46961087,4106 -25315,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(C(C)(C)C)cc1,0,0.32985628,7713 -25319,CCCSc1nn2c(=O)c3ccccc3nc2s1,0,0.30033204,8795 -25355,COC(=O)C(NNc1ccccc1C)(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.29537442,9000 -25369,CCN1C(=O)/C(=C/c2c(C)nn(C)c2C)SC1=S,0,0.49675152,3615 -25374,COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,0,0.53534514,2984 -25375,O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.29988495,8814 -25378,CCOc1ccc(C2=C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccc(F)cc3)c3ccccc3O2)cc1,0,0.6805108,1269 -25393,COc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)nc1,0,0.7526432,690 -25415,COc1cccc(/C=N\NC(=O)c2sc(N)nc2C)c1OC,0,0.5151391,3307 -25433,CC(C)NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.18442613,15060 -25435,COc1ccc(/C=C2\N=C(SC)NC2=O)cc1,0,0.5001246,3542 -25467,C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1,0,0.2872645,9347 -25489,Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1,0,0.51649153,3286 -25499,COc1ccc(OCc2ccc(C(=O)NN)cc2)cc1,0,0.27731818,9783 -25510,Cc1cc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)c1,0,0.7335482,818 -25566,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)c2cccnc12,0,0.25954118,10600 -25577,Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1,0,0.52501917,3137 -25580,N#CC(Nc1ccccc1)c1ccccc1OCc1ccccc1,0,0.68958753,1191 -25600,CN(C)C(=O)c1cc(F)ccc1Sc1cc(Cl)ccc1Cl,0,0.6350497,1680 -25607,Cc1c([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)nn1C,0,0.32535812,7874 -25620,COC(=O)c1cscc1NC(C)=O,0,0.16201952,16720 -25628,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.12139074,19709 -25630,CC(=O)c1cnn(-c2cc(Oc3ccc(F)cc3)ncn2)c1C,0,0.4370954,4777 -25635,CCCn1nnc(NC(=S)NC(=O)CC)n1,0,0.13656467,18605 -25642,CCO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.24914616,11094 -25652,C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1,0,0.23409016,11893 -25666,C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NCCC,0,0.52293336,3172 -25670,Cc1ccc(-c2cc(C(=O)N/N=C\c3cnn(C)c3C)c3ccccc3n2)cc1C,0,0.86089474,210 -25701,CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1,1,0.91286486,87 -25725,Cc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1,0,0.5316545,3046 -25740,N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1,0,0.82368,345 -25757,Cc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-],0,0.41082203,5357 -25760,CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1,0,0.5823717,2288 -25763,Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1,0,0.4657476,4191 -25764,FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1Cl,0,0.48159474,3871 -25779,C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(OCC)cc2)C1,0,0.35209644,6965 -25782,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1,0,0.18418923,15084 -25789,COC(=O)c1cc(C(C)=O)n2ccccc12,0,0.16681464,16374 -25795,Cc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1,1,0.6026737,2054 -25807,COc1ccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)cc1OC,0,0.30963454,8415 -25808,COC(=O)Cc1ccc(NC(=S)NCCCO)cc1,0,0.17886354,15486 -25824,CCSc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.42636436,4997 -25830,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1,0,0.3848532,6004 -25849,Cc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1,0,0.29505834,9010 -25851,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)c(OC)c2)cc1OC,0,0.7114969,1015 -25855,Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.34039524,7359 -25869,COC(=O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.17391144,15849 -25915,CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.13302529,18878 -25921,CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(F)cc1,0,0.5464767,2829 -25974,Cc1nn(C)cc1/C=N\NC(=O)c1csc2ccccc12,0,0.44464734,4629 -25983,Cc1c(-c2nnnn2-c2ccc(F)cc2)cnc2cc3c(cc12)OCO3,0,0.6109578,1957 -26009,COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br,0,0.40059102,5610 -26017,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.15727986,17058 -26038,CCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.35852998,6774 -26099,Cc1cc(-c2ccccc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.78599817,516 -26113,Cc1cccc(NC(=S)NNC(=O)c2ccc(Br)o2)c1,0,0.2616936,10514 -26118,C=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC,0,0.20916228,13411 -26125,O=C(Nc1ccccc1)c1ccc(CSc2ncccn2)cc1,0,0.15651307,17113 -26127,COc1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc(OC)c1OC,0,0.4670405,4161 -26132,COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1,0,0.7071024,1051 -26135,Cc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1,0,0.71314627,996 -26154,CC(C)C1=Nc2cccc3cccc(c23)N1,0,0.47494328,3997 -26188,Cc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1,0,0.36369002,6618 -26208,CCc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(=O)OC(C)C)cc1,1,0.63418585,1688 -26209,COc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1,0,0.39255306,5806 -26224,O=C(Nc1ccc(Br)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br,0,0.4575994,4347 -26236,CCOC(=O)c1nn(-c2ccccc2F)c(C)c1C(C)=O,0,0.29140234,9168 -26255,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)nnc3c2c1-c1ccc(OC)cc1,0,0.56504995,2550 -26291,Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c(C)c1,0,0.28289017,9550 -26320,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(C)O)S2)cc1,0,0.24734515,11206 -26328,CCN(CC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.17892101,15480 -26334,COc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.1031724,20909 -26354,Cc1[nH]nc2c1C(c1ccsc1C)C(C#N)=C(N)O2,0,0.252419,10932 -26356,Cc1ccc(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)cc1C,0,0.7799108,549 -26386,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1,0,0.16809912,16261 -26409,Nc1cc(=O)[nH]c(=S)n1-c1ccccc1,0,0.21146183,13273 -26412,Nc1nonc1C(=O)NCCNCc1ccccc1,0,0.20497042,13686 -26413,O=C(O)CCC(NC(=O)c1cncc(O)c1)C(=O)O,0,0.10612774,20727 -26414,Cc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2,0,0.15602511,17150 -26417,Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCCO3,0,0.5436543,2882 -26418,CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1,0,0.28712845,9353 -26428,CCC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.13460088,18744 -26438,COc1cc(NC(=O)CCC(=O)O)nc(OC)n1,0,0.18099703,15319 -26457,COc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc(OC)c1OC,0,0.36613113,6538 -26463,Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O,0,0.221507,12622 -26465,Cc1c(C(=O)OC(C)C(C)C[N+](C)(C)C)oc2ccccc12,0,0.31960654,8084 -26467,CC1=C(C(N)=O)C(c2ccccc2F)NC(=O)N1,0,0.16629355,16411 -26481,CCC(CC)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12412059,19497 -26510,CCOC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1,0,0.2125118,13195 -26533,COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.15272464,17386 -26537,CCOc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.60418355,2038 -26546,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.41611785,5237 -26572,CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12,0,0.770058,590 -26610,CCCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC,0,0.09791515,21248 -26629,Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1,0,0.62022126,1837 -26643,Cc1[nH]nc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12,0,0.71601963,970 -26648,O=C(O)c1ccc2c(=O)[nH]c(CN3CCOCC3)nc2c1,0,0.09962473,21126 -26656,COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC,0,0.17178598,15989 -26658,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1Br,0,0.3585732,6770 -26668,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1,0,0.4278924,4975 -26688,COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O,0,0.36332986,6630 -26701,Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C#N,0,0.57414234,2409 -26713,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F,0,0.71427923,988 -26714,CCCC/C(C)=N\NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.15339321,17322 -26721,CCc1ccc(C(C)NC(=O)c2ccc(F)cc2)cc1,0,0.28408405,9502 -26728,Cc1ccccc1-c1nnc(SCCOc2ccc3c(C)cc(=O)oc3c2)o1,0,0.7252866,897 -26729,CC(C)OC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2,0,0.48993355,3737 -26748,CCOC(=O)c1cncc(C(=O)O)c1,0,0.1266382,19336 -26750,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.60915846,1979 -26793,CC(C)CCON=O,0,0.1902872,14638 -26801,CC(C)NC(C)C,0,0.21732911,12902 -26807,S=C=S,0,0.21160616,13259 -26810,[O-][N+](=Nc1ccccc1)c1ccccc1,0,0.29151142,9162 -26820,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0,0.27210608,10043 -26827,CCCC(CCC)C(=O)O,0,0.16730228,16338 -26839,NCCN,0,0.13496275,18719 -26874,O=S(=O)([O-])[O-],0,0.20131275,13937 -26894,CS/C(N)=N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.3335255,7583 -26907,CC(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1,0,0.5829099,2276 -26927,COc1ccc(NC(=O)CCSc2cc(C)c3ccccc3n2)cc1,0,0.5607467,2616 -26963,CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.23910177,11653 -26982,CSC1=N/C(=C\c2ccccc2)C(=O)N1C,0,0.36076877,6704 -26992,CCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,0,0.6804177,1271 -27006,COc1cc(CNCc2cccs2)cc(Br)c1OC,0,0.5586833,2652 -27021,CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2C)c(C)cc1C,0,0.20613006,13616 -27023,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(F)cc1,0,0.47673294,3969 -27032,Cc1ccc(-n2c(-c3cc(C)n(C)n3)n[nH]c2=S)cc1,0,0.30340523,8662 -27066,Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C,0,0.29998356,8808 -27072,CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F,0,0.1435096,18055 -27073,CCOC(=O)C1=C(C)C(c2ccccc2)NC(=S)N1,0,0.21924728,12767 -27084,CCN(CC)Cc1csc2ccc(Br)cc12,0,0.49857658,3576 -27096,COc1ccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.28452814,9478 -27097,CCOC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(C)cc1)C(F)(F)F,0,0.3452762,7192 -27112,CC(C)(C)NC(=O)C(=O)N/N=C/c1cccs1,0,0.25836045,10658 -27131,N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1,0,0.644868,1600 -27139,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,0,0.46391442,4232 -27141,CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1,1,0.50518185,3449 -27144,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NC12CN3CN(CN(C3)C1)C2,0,0.4448351,4620 -27167,CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1,0,0.21371226,13127 -27176,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cccs1,0,0.516916,3270 -27196,COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC,1,0.8994279,106 -27235,O=C(NCCO)c1ccc2[nH]c3ccccc3c2c1,0,0.37501004,6291 -27254,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1,0,0.59680885,2113 -27260,O=C1NCC(O)=C1C=NCCO,0,0.23630358,11791 -27275,C=CCn1c(O)c(C(C)=NCCO)c(=O)[nH]c1=O,0,0.084846824,21975 -27286,Nc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.2623882,10481 -27294,CCC(C)N(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,0,0.21671924,12939 -27295,O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.38676828,5956 -27304,COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1,0,0.21638559,12961 -27305,COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1,0,0.3706213,6427 -27308,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccc(F)cc1,0,0.2714676,10074 -27316,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccc(Cl)cc1Cl,0,0.24338531,11415 -27320,O=C1/C(=C/c2cccs2)SC(=S)N1c1ccccc1,0,0.5655861,2542 -27326,COc1cccc(CNc2nc3nc(C)cc(=O)n3[nH]2)c1,0,0.124781184,19450 -27399,CC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.6418676,1624 -27417,C=CCNC(=S)NNC(=O)c1ccc(OCC)cc1,0,0.17185368,15987 -27449,Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1,0,0.1889779,14730 -27459,Cc1cccc(CCNc2nc3ccccc3n3nnnc23)c1,0,0.54586464,2842 -27473,COC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.45624354,4375 -27483,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(=O)n3[nH]2)c1,0,0.23840983,11677 -27496,Cc1ccc(C)c(NC(=O)c2cnn3ccccc23)c1,0,0.2979977,8895 -27514,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C,0,0.47764137,3950 -27528,COc1cccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c1,0,0.2455788,11284 -27548,O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1,0,0.5196596,3221 -27589,COc1cccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)c1,0,0.4394353,4726 -27593,Fc1ccccc1Nc1nc2ccccc2n2nnnc12,0,0.50232095,3499 -27604,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.12582862,19380 -27620,CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC,0,0.49952695,3551 -27623,O=C(Cn1cc2c(n1)CCCCC2)Nc1c(F)c(F)cc(F)c1F,0,0.3521787,6961 -27643,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(Cl)cc1,0,0.70030206,1098 -27653,CC(C)(C)NC(=S)NCc1cccnc1,0,0.17430882,15818 -27660,CO/N=C(/CNC(=O)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.28029048,9663 -27669,COc1cnc(-c2ccccn2)nc1Oc1ccccc1Cl,0,0.5892886,2184 -27670,Cc1ccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)cc1,0,0.7576932,664 -27673,CCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.32333842,7941 -27695,COc1cnc(-c2ccccn2)nc1Oc1cccc(Cl)c1,0,0.6472842,1575 -27728,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(C)cc1,0,0.6786159,1286 -27737,Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.3371157,7458 -27742,C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,0,0.27387366,9966 -27743,Cc1ccc(C(=O)Nc2c(C)cc(-c3ccc(Cl)cc3)oc2=O)cc1,0,0.6572045,1490 -27752,Cc1ccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.619772,1845 -27763,Cc1cc(C)cc(Oc2nn[nH]n2)c1,0,0.18750063,14832 -27774,O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl,0,0.3954126,5745 -27791,CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1Cl,0,0.43219796,4883 -27809,CCNC(=O)O/N=C(\C)c1sc(-c2ccccc2)nc1C,0,0.35959372,6741 -27812,CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,0,0.43260708,4871 -27837,O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2Cl)on1,0,0.37994695,6144 -27839,Cc1cccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)c1,0,0.6904596,1181 -27841,Cc1ccc(CN2CCS(=O)(=O)CC2)cc1,0,0.18073744,15340 -27859,CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)c(Cl)c1Cl,0,0.4793532,3914 -27861,Clc1ccc(-c2ccnc(Oc3cc(Cl)ccc3Cl)n2)cc1,0,0.82716274,331 -27866,CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F,0,0.5194516,3227 -27871,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1c(F)cccc1F,0,0.3541426,6893 -27873,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(F)cc2)n1,0,0.39044613,5864 -27893,CCOC(=O)C(C)n1nc(/C=C/c2ccccc2)ccc1=O,0,0.3440285,7236 -27910,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1,0,0.3791166,6171 -27918,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2Cl)n1,0,0.80127275,447 -27934,COc1cc2c(cc1O)C[C@H]1NCCc3cc4c(c-2c31)OCO4,1,0.738855,783 -27936,Cc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1,0,0.7967084,466 -27962,Cc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1,0,0.18035126,15374 -27971,Cc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1,0,0.749111,711 -27982,CCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.3290713,7746 -27983,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(N(C)C)n1,0,0.28722006,9349 -27998,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1,0,0.72151405,919 -28000,CC(C)Oc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,0,0.7333588,822 -28024,Clc1cccc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1,0,0.43858135,4738 -28025,Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.36020952,6727 -28037,Cn1cccc1C(=O)C(=O)Nc1ccccc1,0,0.3498984,7033 -28038,COC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O,0,0.48196918,3862 -28063,COc1ccc(CNC(=O)/C=C/c2ccc(OCCCF)cc2)cc1OC,0,0.27499476,9909 -28066,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1)N1CCOCC1,0,0.58154416,2303 -28076,O=c1c2ccsc2ncn1Cc1cccc(C(F)(F)F)c1,0,0.47996667,3906 -28081,COc1ccc(OCc2cnc(Cl)s2)cc1,0,0.3812524,6099 -28108,COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1,0,0.64380044,1607 -28119,Cc1nnsc1NC(=O)OCc1ccc(C(C)(C)C)cc1,0,0.3296684,7722 -28123,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Cl)cc2)c1/C=N/O,0,0.7782389,560 -28133,CN(/C=C/C(=O)C(F)(F)C(F)(F)F)Cc1ccccc1,0,0.5151302,3308 -28143,CCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O,0,0.14845623,17692 -28150,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(OC)cc3)s2)CC1,0,0.30637997,8543 -28165,CSc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1,0,0.3031144,8679 -28177,Cc1ccc(C(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1,0,0.57817394,2350 -28190,Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.35359314,6910 -28200,N#Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1,0,0.30686888,8524 -28211,Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1,1,0.9506946,19 -28216,COCCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(OC)c(OC)cc2c1=N,0,0.7284603,869 -28224,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1,0,0.51511705,3309 -28237,CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1,0,0.4156831,5244 -28268,Cc1cccc(NC(=O)c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)c1,0,0.43848288,4743 -28280,c1ccc(Oc2cnc3ccccc3n2)cc1,0,0.31206807,8342 -28297,COC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.28250128,9566 -28303,CNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1,0,0.30811703,8463 -28304,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1,0,0.38581887,5977 -28314,O=C(NCc1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.34948567,7045 -28315,O=C(c1cccn(Cc2cccc(Cl)c2)c1=O)N1CCOCC1,0,0.1283373,19216 -28316,COC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.34306604,7268 -28325,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccc(Cl)cc2)c1Cl,0,0.4783736,3935 -28326,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Cl,0,0.32436833,7912 -28330,CNC(=S)NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,0,0.49791908,3588 -28333,CNC(=S)NNC(=O)c1sccc1OCc1ccccc1,0,0.23920992,11645 -28351,CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.22865345,12204 -28369,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)cc1,0,0.2565387,10737 -28385,O=C(c1cc(Cl)c(=O)n(Cc2ccccc2)c1)N1CCOCC1,0,0.13092245,19007 -28392,COc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.70731425,1048 -28397,Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.52024215,3213 -28409,O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccccc1,0,0.5320114,3036 -28414,O=C(NNc1cccc(Cl)n1)c1c(Cl)cccc1Cl,0,0.39188695,5824 -28415,CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1,0,0.39609265,5728 -28419,CC(C)OC(=O)c1cccnc1N1CCN(c2ccc(F)cc2)CC1,0,0.29063132,9203 -28423,Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.64594126,1586 -28449,CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1,1,0.70202184,1087 -28456,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc(F)c1,0,0.0791056,22281 -28484,CCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.92679626,56 -28490,COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccco1,0,0.31989992,8073 -28501,COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3)n2)cc1,0,0.82332873,351 -28521,C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(C)cc1,0,0.27782905,9756 -28542,O=C(COc1ccccc1)N(CCc1ccccc1)c1nc(-c2ccc(F)cc2)cs1,0,0.697309,1125 -28545,Cc1ccc(NCCC(=O)c2cccs2)cc1Cl,0,0.45986488,4305 -28553,CC(C)CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.2752386,9891 -28561,Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)cc1,0,0.09555707,21389 -28622,CC(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.60783607,1993 -28626,COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1,0,0.2727018,10013 -28630,CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2,0,0.7951117,475 -28649,Cc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.5207645,3207 -28689,O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1,0,0.09985294,21106 -28691,CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1,0,0.22708866,12302 -28720,CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1C2c1ccc(Cl)cc1,0,0.7365281,798 -28766,CC(C)N1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.30088416,8765 -28788,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.35382465,6900 -28814,c1csc(C2Nc3cccc4cccc(c34)N2)c1,0,0.4478799,4574 -28824,Cc1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)c([N+](=O)[O-])c1,0,0.2847258,9467 -28832,Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.68832445,1203 -28869,c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,0,0.7834052,528 -28892,COc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.16049294,16835 -28895,CCOC(=O)C(/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-])C(C)C,0,0.2507402,11026 -28905,COC(=O)c1ccccc1NC(=S)NC(=O)CC(C)C,0,0.19962914,14039 -28911,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C,0,0.24834807,11147 -28912,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C,0,0.24091104,11562 -28938,Cc1ccc(OCCn2c(CCNC(=O)C(C)C)nc3ccccc32)cc1,0,0.36135677,6692 -28958,COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(F)cc1)C2=O,0,0.31906527,8103 -28983,COc1cnn(-c2ccc(C)cc2)c(=O)c1SCc1ccccc1,0,0.4901171,3732 -29009,C/C(=N/OC(=O)c1ccc(C)cc1)c1cccs1,0,0.24523039,11307 -29012,CCOC1(OCC)C(c2ccc(N)cc2)C(C#N)(C#N)C1(OCC)OCC,0,0.33401737,7567 -29022,Nc1cccnc1Sc1ccc(Cl)cc1,0,0.39333963,5780 -29031,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1,0,0.5957308,2120 -29066,Fc1ccc(NCc2ccccc2F)cc1Cl,0,0.48060244,3890 -29070,COc1cc2c(cc1OC)C(=O)CC(C)S2,0,0.4445466,4632 -29083,Cc1cccc(C(=O)N/N=C/c2ccncc2)c1,0,0.18000394,15400 -29105,CCCCCNCc1cccc(Br)c1,0,0.29039577,9212 -29116,Cc1ccccc1-n1c(C)nc2sccc2c1=O,0,0.33315924,7598 -29118,CCO/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O,0,0.429964,4928 -29133,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cc(OC)c(OC)c(OC)c1,0,0.55725235,2674 -29153,CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.86051446,211 -29161,CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O,0,0.42844528,4966 -29167,CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.4107139,5358 -29170,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1,0,0.5195323,3225 -29172,Cc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1,0,0.64149046,1626 -29183,CC(C)CN(CC(C)C)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1,1,0.65287197,1531 -29185,CCN(CC)c1ccc(N2C(=O)/C(=C\c3cccnc3)SC2=S)cc1,0,0.74051845,767 -29228,COC(=O)CCC(=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.10890536,20565 -29248,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1C,0,0.12279382,19606 -29259,CCCn1nc2cc(C(=O)NCc3ccc(C)cc3)ccc2c1OC,0,0.30997804,8407 -29271,O=C(NC(=S)Nc1ccc(Br)cn1)c1cncc(Br)c1,0,0.34329432,7256 -29277,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1,0,0.5320583,3035 -29326,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,1,0.7132317,995 -29340,CCCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.07195392,22590 -29345,CCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.4098875,5378 -29350,COc1ccc(C(=O)N2CC3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1,0,0.14100993,18274 -29379,CC(=O)NNC(=O)CCC(=O)Nc1ccccc1,0,0.09947165,21140 -29384,CC(C)NC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.13345037,18840 -29399,CCOCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl,0,0.19954723,14048 -29422,CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.133122,18869 -29435,Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C,0,0.6966847,1131 -29488,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1,0,0.6163328,1889 -29510,CCCCN(CCCC)CCCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.21993141,12717 -29520,CCCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.057136264,23062 -29527,CC(C)NC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.07004373,22679 -29534,C=CCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.053645838,23140 -29543,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1,0,0.6697707,1371 -29546,Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2C)C1=O,0,0.39110675,5845 -29578,Cc1cccc(NC(=O)/C=C/c2cccs2)n1,0,0.47382686,4021 -29596,CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)NCC3CCCO3)c2c1,0,0.7644238,622 -29610,Cc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1,1,0.8417887,287 -29621,Cc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)[nH]c2cc1C,0,0.7347523,809 -29636,COc1ccc(CC(=S)N2CCOCC2)cc1,0,0.118460715,19907 -29654,CCNc1nc(NCC)nc(N(C)N)n1,0,0.18446746,15055 -29669,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1,0,0.16798742,16276 -29682,Cc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F,0,0.2656581,10315 -29698,CCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,0,0.5081661,3402 -29711,O=C(c1ccco1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.5342995,3001 -29714,COC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.7133901,994 -29758,CCOc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccc(Cl)cc1,0,0.52900666,3082 -29763,CCc1ccc2c(c1)cc(CN(C(=S)Nc1cccc(C)c1)C1CC1)c1nnnn12,0,0.4085783,5410 -29771,Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.63133234,1718 -29783,C=CCNc1nnc(Cl)c2ccccc12,0,0.20076707,13969 -29793,Cc1ccc(C(=O)NNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.05656694,23084 -29825,CCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C,0,0.76995885,592 -29849,Clc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1,0,0.8300091,320 -29856,CCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.47764486,3948 -29933,CC(C)CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.41138276,5347 -29938,Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1C,0,0.67523515,1324 -29955,O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.3729828,6357 -29988,CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1,0,0.11870402,19890 -30015,CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.43251505,4875 -30027,COc1ccccc1CN(C(=O)Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.17293948,15927 -30054,Cc1c(C(c2ccc([N+](=O)[O-])cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.37154993,6398 -30063,CC(=O)c1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.1852576,14994 -30066,Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1,0,0.59656686,2115 -30090,Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1,0,0.8915276,133 -30096,COc1cc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc(OC)c1,0,0.8732159,171 -30122,CC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1,0,0.09086724,21654 -30127,Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.5712316,2449 -30131,CCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.6199392,1839 -30149,Clc1ccc(N=C(c2ccccc2)N2CCOCC2)cc1Cl,0,0.3654593,6560 -30159,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.2652611,10335 -30188,Cc1cc2nc(-c3ccc(SCc4ccccc4C#N)nc3)[nH]c2cc1C,0,0.83452433,305 -30220,COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1,0,0.8523511,247 -30227,Cc1cccc(NC(=O)C(=O)NCc2ccccn2)c1,0,0.16770728,16302 -30240,O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.6776939,1296 -30249,Cc1cccc(Nc2nnc(C)c(=O)n2N)c1,0,0.15232775,17410 -30264,Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1,0,0.37430876,6311 -30270,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccc(C)c(C)c5n34)CC2)cc1,0,0.28301886,9539 -30283,CCOC(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.2869806,9365 -30308,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1,0,0.38991022,5881 -30318,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)c1ccc(F)cc1,0,0.10136386,21008 -30337,C=CCNC(=S)Nc1ccccc1,0,0.1571892,17069 -30339,CC(C)COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1,0,0.29755053,8916 -30344,CCc1nc(SCC(=O)NNC(=O)C(C)C)c2ccccc2n1,0,0.20647861,13591 -30353,CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1,0,0.11426083,20210 -30378,COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.260994,10540 -30389,CC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.18923865,14714 -30396,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(CC(C)C)C(=O)NCC3CCCO3)n2)cc1,0,0.20005773,14016 -30399,O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl,0,0.33423,7558 -30425,COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.05829009,23032 -30430,CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21,0,0.0697918,22682 -30467,CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12,0,0.7390058,780 -30476,Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C,0,0.53415614,3004 -30480,O=C(C(=O)N1CCCc2ccccc21)c1c[nH]c2ccccc12,0,0.3833191,6040 -30488,COc1cccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)c1,0,0.3475437,7113 -30505,CCCC(O)(CCC)C(=O)NN1CCCCC1,0,0.20525828,13671 -30530,CC(C)CCNC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.055313516,23112 -30552,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.13461167,18742 -30574,Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.17130017,16023 -30577,CC(C)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.34108758,7340 -30581,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c([N+](=O)[O-])cc1OC,0,0.443813,4642 -30614,O=C(COC(=O)c1ccccn1)NCc1ccccc1,0,0.12460645,19456 -30615,COc1ccccc1NC(=O)C(=O)N1N=C(C(C)C)CC1(O)C(F)(F)F,1,0.16205858,16716 -30641,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccccc1C,0,0.45036247,4517 -30657,Cc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-],0,0.097405195,21287 -30660,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccco1,0,0.5719316,2439 -30667,CCCCn1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.06783896,22755 -30673,CCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1,0,0.4042984,5510 -30683,COc1ccc(CC(=O)NNC(=O)c2ccoc2C)cc1OC,0,0.11241875,20353 -30713,CC(CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.3590369,6753 -30721,Cc1ccc2c(c1)NC(=O)c1cccnc1N2,0,0.38847947,5919 -30743,CC(=O)c1nc(N2C(=O)CC(Cc3cccc(C)c3)C2=O)sc1C,0,0.27516997,9895 -30745,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1,0,0.30831265,8456 -30763,CCCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.72767127,876 -30792,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(O)cc1O,0,0.3353978,7514 -30793,CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.2134651,13146 -30803,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1,0,0.4585263,4332 -30814,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1,1,0.5086432,3392 -30820,COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1,0,0.4558803,4383 -30827,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.18361773,15128 -30838,C=CCOc1ccc(Cl)cc1CNCCCN1CCOCC1,0,0.16741557,16326 -30843,O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.23524639,11838 -30846,C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O,1,0.5971299,2108 -30876,Cc1nn(CC(=O)NCCCN2CCOCC2)c(C)c1[N+](=O)[O-],0,0.08054734,22212 -30880,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OC,0,0.19001387,14651 -30903,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1,0,0.20267019,13856 -30906,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.45452428,4427 -30913,Cc1cc(=O)n2[nH]c(=O)c(N=Nc3ccccc3)c2[nH]1,0,0.29144725,9167 -30914,CSc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-],0,0.25815046,10671 -30924,O=C(N/N=C/c1ccc(O)cc1)c1ccc(COc2cc(Cl)ccc2Cl)o1,1,0.85723615,223 -30930,CC(C)OCCCNC(=O)C(=O)NCCCOC(C)C,0,0.15319861,17343 -30932,O=C(Nc1ccccc1Cl)O/N=C(/c1ccccc1)c1ccccn1,0,0.30097997,8760 -30939,Cc1ccc(C)c(NC(=O)c2ccc[n+](Cc3ccc([N+](=O)[O-])cc3)c2)c1,0,0.4134611,5293 -30940,O=c1c2ccccc2nc(-c2cccs2)n1-c1ccccc1,0,0.588205,2202 -30951,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.20395266,13759 -30958,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1,0,0.35793844,6789 -30966,N#Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1,0,0.3338514,7571 -30968,O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1,1,0.19052036,14621 -30973,Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.4631412,4246 -30989,CC(C)Cn1nnc2c(=O)oc3ccccc3c21,0,0.21719204,12911 -30994,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1,0,0.26309243,10448 -31009,Clc1ccccc1SCc1nc2ccccc2[nH]1,0,0.617949,1873 -31012,CCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1,0,0.32301515,7954 -31016,CSc1nc(C)c2c(n1)N(c1ccc(F)cc1)CC2,0,0.4478951,4571 -31021,CCOc1nc(-c2ccccc2Cl)ccc1C#N,0,0.62670004,1768 -31042,CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.719452,937 -31059,CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2)s1,0,0.5273136,3101 -31061,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.32673097,7823 -31069,CCOC(=O)CSc1snnc1C,0,0.18005596,15396 -31089,CS(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1,0,0.39467525,5754 -31101,COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O,0,0.25173637,10975 -31103,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.21325372,13156 -31170,C=CCNC(=O)c1cccc(C(F)(F)F)c1,0,0.1074369,20659 -31196,CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.12980115,19093 -31208,CCOC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,0,0.38654685,5960 -31211,Cc1nc(C(=O)Nc2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1,0,0.32036558,8062 -31273,N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N,1,0.588712,2196 -31274,COc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2,0,0.48133737,3874 -31276,CCCn1nnnc1-c1cccc(Cl)c1,0,0.2610504,10536 -31278,O=C(NNC(=O)C1CCN(Cc2cccc(F)c2)CC1)c1cccc(Cl)c1,0,0.09979831,21111 -31281,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.40477502,5498 -31285,Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1,0,0.7167536,963 -31301,C/C(=N\OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1,0,0.70839757,1034 -31304,COc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.32685587,7818 -31330,CON/C=C(\C=Nc1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.84430695,276 -31336,C=CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.40625033,5459 -31359,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1,0,0.50753725,3412 -31383,Cc1ccc(S(=O)(=O)n2ccc(-c3cccc(OCc4c(F)cccc4Cl)c3)n2)cc1,0,0.7478536,720 -31396,Cc1ccc(S(=O)(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.09947863,21138 -31399,COC(=O)Cc1c(O)ccn(Cc2ccccc2OC)c1=O,0,0.1648388,16502 -31402,N#CCc1ccc(C(=O)c2ccccc2)s1,0,0.31702575,8172 -31409,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,0,0.52520704,3134 -31424,Cn1c(-c2ccc[nH]c2=O)nc2cc(Cl)ccc21,0,0.39953005,5636 -31431,CCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1,0,0.10396527,20857 -31472,Cc1ccccc1C(=O)c1c[nH]c(C(N)=O)c1,0,0.17381284,15857 -31484,Cc1ccc(CCNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.29134214,9170 -31491,CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.49927038,3554 -31496,O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccccc2F)c([N+](=O)[O-])c1,0,0.39427996,5763 -31509,CSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.66524774,1411 -31582,COc1ccccc1CNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.5670549,2514 -31589,O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1,0,0.6287766,1746 -31595,Cc1ccc(C(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23132633,12045 -31610,CCCCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.20352317,13786 -31616,Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1,0,0.5473987,2814 -31622,CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1,0,0.67989546,1273 -31642,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(F)cc1,0,0.4514473,4486 -31648,O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.44141388,4690 -31681,Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1,0,0.77690625,561 -31689,Cc1ccc(NC(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1,0,0.28849038,9294 -31697,Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)O,0,0.28220174,9576 -31699,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc2n1,0,0.70931405,1027 -31715,CCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.30083996,8767 -31726,O=c1cc(C(F)(F)F)nc(-n2[nH]c3c(c2=O)CCCC3)[nH]1,0,0.40672287,5445 -31730,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.3949646,5751 -31731,Cc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1,0,0.71949023,935 -31732,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1,0,0.102169506,20961 -31734,COc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1,1,0.6451766,1595 -31742,Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1,0,0.40446237,5506 -31745,O=C(O)c1ccc(SCc2cnc(Cl)s2)cc1,0,0.2422199,11474 -31748,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(Cl)cc1,0,0.6441537,1605 -31764,Cc1cccc(C)c1N1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1,0,0.35214677,6962 -31772,Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1,1,0.7994658,455 -31775,O=C(/C=C\NCC(=O)c1ccccc1)c1ccccc1,0,0.76342404,627 -31776,CNC(=O)c1csc(-c2ccccc2)n1,0,0.25865075,10647 -31783,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2Cl)c1C(=O)OC,0,0.45021033,4521 -31796,CN(C)/C=C/C(=O)c1cccc(Cl)c1,1,0.77290255,576 -31804,COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(OC)c1,0,0.19526258,14302 -31815,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.6710602,1355 -31819,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.48979408,3743 -31835,C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O,0,0.31796497,8139 -31843,CCCCn1nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2c1OCC,0,0.22405335,12483 -31844,C=CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1C,0,0.28083465,9649 -31878,C=CCN1CCN(Cc2cnc(Cl)s2)CC1,0,0.21967956,12735 -31885,Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1,0,0.8301814,318 -31911,Cc1ccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1C,1,0.9215201,68 -31930,O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1,0,0.6678457,1387 -31931,COc1ccnc(Nc2cccc(C)c2)c1C#N,0,0.5111386,3362 -31941,CSc1nc2c(c(OC(=O)c3ccc(Cl)cc3)n1)CCCC2,0,0.54026747,2928 -31951,Fc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cl)cc1,0,0.70521104,1065 -31978,Cc1ccc(Sc2c(C#N)c(-c3ccccc3)nn2C)cc1,1,0.86308724,205 -31985,Cc1ccc(NC(=O)N/C=C/c2ccccc2)cc1,0,0.5972972,2106 -31988,Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1C,0,0.6538974,1520 -31991,O=C(Nc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.18932222,14708 -31992,C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N,0,0.8601225,212 -32005,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1,0,0.20085166,13963 -32017,CC(=N\Nc1ccccc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.29788673,8903 -32030,Cn1cc(-c2nnnn2-c2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1,0,0.3074477,8489 -32037,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F,0,0.20678991,13573 -32050,CCNc1nc(Cl)nc(NCc2ccccc2)n1,0,0.33862397,7416 -32053,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1C,0,0.54345983,2886 -32056,COc1ccc(-n2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)ccc3=O)n2)cc1,0,0.60975385,1966 -32060,COC(=O)c1cnc(SC)nc1C,0,0.16525732,16473 -32127,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(Cl)cc1,0,0.3558609,6842 -32142,COc1cccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)c1,0,0.717854,954 -32163,COC(=O)c1ccc(NC(=O)c2ccccc2)o1,0,0.16327414,16628 -32165,CC(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.11405853,20223 -32166,CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.2582477,10665 -32169,Cc1ccccc1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1,1,0.23107126,12064 -32181,Brc1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2,1,0.8261229,340 -32195,COc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1,0,0.48799747,3774 -32228,Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c1,0,0.8033128,439 -32233,CCCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.2931341,9099 -32236,Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1,0,0.42288315,5081 -32242,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(N(C)C)n1,0,0.31476685,8240 -32289,O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2,0,0.24342747,11412 -32329,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C,0,0.7054913,1061 -32335,COc1ccc(-c2cnn3c(N)c(S(=O)(=O)C(C)(C)C)cnc23)cc1,0,0.56781316,2505 -32340,Cc1cc([N+](=O)[O-])c(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1,0,0.23950273,11631 -32358,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O,0,0.20082285,13965 -32359,Cc1cc2c(ncn2Cc2ccccc2)c(NS(C)(=O)=O)c1C,0,0.3943797,5761 -32371,CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.22000794,12709 -32376,CCOC(=O)CSc1ncc(OC)c(=O)[nH]1,0,0.18114267,15302 -32394,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O,0,0.51376426,3326 -32396,CCOC(=O)c1c(C)[nH]c(O)c1C=Nc1ccccc1,0,0.48738435,3783 -32410,C=CCSc1nc(NC)c2sccc2n1,0,0.2767902,9806 -32429,Cc1nc2ccc(NC(=O)C(F)(F)F)cc2o1,0,0.28046095,9659 -32431,O=c1cc(CO)occ1OCc1cccc(C(F)(F)F)c1,0,0.45152098,4484 -32446,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1,0,0.36385906,6612 -32448,O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1,0,0.4673549,4155 -32452,COc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1,0,0.18834335,14777 -32461,COC(=O)c1scc(C)c1NC(=O)Nc1ccccc1,0,0.25825825,10663 -32462,Cc1ccc(C(=O)NCCSc2snnc2C)cc1,0,0.14041603,18318 -32469,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)cc1,0,0.3015028,8743 -32482,CCOC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.5900128,2173 -32484,N/C(COc1ccc(Cl)cc1)=N\NS(=O)(=O)c1ccccc1,0,0.30576885,8565 -32485,Cc1nnsc1SC(C)C(=O)O,0,0.1705451,16088 -32552,CN=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1,0,0.5540308,2724 -32570,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)c1,0,0.74134594,760 -32575,CSC(=CC(=O)c1ccccc1)SC,0,0.45241585,4472 -32583,Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)[nH]c2=O)cc1,0,0.60176635,2060 -32601,Cc1nn(C)c(Cl)c1NC(=O)OCc1ccccc1,0,0.27518353,9894 -32607,Cc1ccc(S(=O)(=O)CC(C)(O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.2701209,10124 -32631,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(CC(=O)O)cc32)cc1,0,0.16938578,16167 -32666,CSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,0,0.42490762,5026 -32677,CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.5200694,3214 -32686,O=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.43342754,4855 -32687,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F,0,0.30839524,8451 -32695,COC(=O)C(C)(C(=O)OC)c1ccc([N+](=O)[O-])cn1,0,0.12545085,19404 -32699,COc1cccc(COc2cc3ccccc3nc2C)c1,0,0.5875712,2209 -32706,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.55031174,2774 -32709,Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1,0,0.5746287,2400 -32710,Cc1nc2ccccc2cc1OCc1ccccc1,0,0.56907415,2486 -32715,COc1cccc(N=Cc2c[nH][nH]c2=O)c1,0,0.34342682,7254 -32716,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(Cl)cc1,0,0.61515576,1900 -32734,CN1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C,0,0.20398152,13757 -32740,CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1,0,0.2166371,12943 -32742,CC(=S)/C=C1\Sc2ccccc2N1C,0,0.34483865,7205 -32752,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1,0,0.23312987,11936 -32769,CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1,0,0.14897485,17655 -32799,COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.40006405,5623 -32845,O=[N+]([O-])c1ccccc1/C=C/CN1CCCCC1,0,0.4837437,3837 -32865,CCOC(=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1CC(=O)OCC,0,0.56511843,2549 -32877,Cn1c(/C=N/NC(=O)c2ccccc2)nc2ccccc21,0,0.46840632,4131 -32881,CC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1,0,0.14723419,17772 -32891,O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,1,0.54690415,2822 -32892,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1,0,0.37924978,6161 -32896,C/C(=N\NC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccco2)c1,0,0.3983048,5667 -32913,CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,0,0.42988008,4931 -32916,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)NC1=S,0,0.76002926,648 -32924,COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1C(=O)O,0,0.33687806,7473 -32947,S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl,0,0.55213547,2748 -32949,COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cccs1,0,0.72197163,914 -32958,CCOc1ccccc1OCCOc1cccc(C(F)(F)F)c1,0,0.4630734,4248 -32984,COc1ccc(C2CC(=O)c3c(ccc4ccccc34)N2)cc1OC,0,0.5933182,2147 -32992,Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-],0,0.7505249,705 -32999,O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.12839894,19211 -33006,COc1cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)cc(OC)c1O,0,0.48540717,3814 -33011,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1,0,0.71564686,972 -33026,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.8082739,412 -33041,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1,0,0.28147855,9615 -33076,Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1,0,0.5470665,2820 -33096,CC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.14465116,17972 -33114,Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1,0,0.95511544,10 -33168,CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.72670466,885 -33201,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.119060814,19863 -33210,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1,0,0.86695045,189 -33211,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.76989245,595 -33218,FC(F)(F)c1cnc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)c(Cl)c1,0,0.7142974,987 -33220,CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17840281,15526 -33232,Cc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.2323966,11980 -33233,COc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC,0,0.56032205,2627 -33236,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Br)cc1,0,0.46893933,4124 -33252,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1,0,0.5575058,2668 -33260,CCCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.37575436,6272 -33319,CC(=O)N(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.54105526,2916 -33321,CC1(CC(=O)N/N=C/c2cc(Br)c(O)cc2O)OCCO1,0,0.4258826,5006 -33349,COC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC,1,0.7272877,880 -33356,O=C(NCCCn1ccnc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.63410586,1689 -33358,COc1cc(C(=O)NNC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.09062884,21666 -33387,O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1cccc(Cl)c1,0,0.614506,1910 -33404,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC,0,0.30169666,8735 -33408,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.77637315,562 -33426,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccccc1,0,0.18974829,14674 -33436,CCOc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,1,0.3358173,7501 -33440,COc1ccccc1OCCNc1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.35414907,6892 -33446,COc1ccccc1N1CCN(/N=C/c2c(C)nn(-c3ccccc3)c2C)CC1,0,0.48083615,3885 -33454,O=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1,0,0.6158837,1893 -33470,O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1,0,0.12989311,19087 -33486,CNC(=S)Nc1ccc(OC)c(OC)c1,0,0.13777515,18513 -33502,COc1cc(OC)cc(C(=O)NN2CCCCC2)c1,0,0.19808742,14135 -33523,Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1,0,0.26438192,10388 -33541,CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C,0,0.40073118,5602 -33570,NC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.22901247,12189 -33594,COC(=O)c1cc(C(=O)Nc2cc(C)ccn2)cc([N+](=O)[O-])c1,0,0.34568745,7174 -33612,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1,0,0.13944879,18386 -33632,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1,0,0.5326917,3024 -33636,CC(=O)/C(=N/Nc1ccccc1)N1CCOCC1,0,0.11011624,20489 -33679,CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC,1,0.786951,509 -33684,Cc1ccc(S(=O)(=O)N/N=C/C(C)(C)CO)cc1,0,0.2271794,12292 -33697,CCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.29895592,8859 -33713,CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1,0,0.38231203,6059 -33717,COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1,0,0.54674876,2826 -33720,CCC(=O)NC(=S)Nc1ccccc1OC,0,0.17946024,15436 -33723,Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccs4)S3)CC2)cc1,0,0.61909467,1857 -33732,COc1ccc([N+](=O)[O-])cc1NC(=O)CC(C)c1ccccc1,0,0.15481943,17234 -33738,CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.7808025,542 -33740,Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.3882466,5923 -33746,O=C1OC(Oc2ccccc2)(c2ccccc2)c2ccccc21,0,0.80528414,431 -33748,CCc1nnc(N/N=C/c2c(Cl)cccc2Cl)n1N,0,0.5097469,3376 -33779,Cc1c(Cl)cccc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.1519225,17429 -33782,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.94005626,33 -33784,CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1,0,0.18317485,15165 -33813,O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)cc1,1,0.61574715,1894 -33817,COc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cccc1C,0,0.68654054,1221 -33840,O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1,0,0.34571937,7173 -33852,CCCCCCCCC(=O)N/N=C/c1ccccn1,0,0.69133306,1178 -33854,COc1cc2c(cc1NC(=O)c1cccc(Br)c1)CCCC2,0,0.56703097,2515 -33883,CCc1ccc(CNCCNCC(C)O)cc1,0,0.2761102,9854 -33898,C/C(=N/NC(N)=S)c1ccccc1[N+](=O)[O-],0,0.3182155,8131 -33907,CCCCC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.1447246,17968 -33915,O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.7739172,569 -33928,CC(C)(C)c1ccc(-c2nc(C=O)c3ccccn23)cc1,0,0.8235383,348 -33937,CCc1ccccc1NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C,0,0.29015967,9221 -33945,CN(Cc1n[nH]c(=S)n1C)S(=O)(=O)c1ccccc1,0,0.14791855,17733 -33947,Nc1ncncc1-c1ccc([N+](=O)[O-])cc1,0,0.3814881,6091 -33948,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCCCC3)c2c1C#N,0,0.611753,1944 -33952,Cc1ccccc1/C(N)=N/OC(=O)N1c2ccccc2Sc2ccccc21,0,0.81694925,373 -33954,COC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(F)cc2)cc1,0,0.39118797,5842 -33970,Cc1nn(CC(=O)NCc2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.15299293,17360 -33977,CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.1479433,17729 -33978,Cc1ccc(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1,0,0.58683705,2223 -34006,CCN(CC)CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.2050872,13679 -34034,O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1,0,0.2791279,9707 -34036,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl,1,0.8495686,255 -34044,Cc1ccccc1NC(=S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl,0,0.47478974,4001 -34052,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1,0,0.22308286,12532 -34055,Cc1cccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.34997284,7028 -34056,Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1,0,0.5868542,2222 -34140,CCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1,0,0.7254108,896 -34148,CCOc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1,0,0.29997408,8809 -34173,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.10651637,20709 -34178,O=C(CCCOc1ccccc1)Nc1ccc(Br)cc1,0,0.29130834,9174 -34191,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1,0,0.8066302,423 -34195,CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.6106459,1961 -34207,CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O,0,0.51912165,3233 -34213,S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1,0,0.31198058,8344 -34221,Cc1cc(C)nc(SCC(=O)N/N=C\c2sccc2C)n1,0,0.4007582,5596 -34257,Cc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1,0,0.30205452,8723 -34274,Cc1ccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)c(C)c1,0,0.54956573,2788 -34279,CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1,0,0.2733237,9991 -34280,O=C(NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O)c1ccccc1,0,0.1405084,18305 -34283,CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O,0,0.58664054,2224 -34292,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.2725142,10024 -34307,CC(C)NC(=O)C(=O)NCCCOC(C)C,0,0.10002588,21097 -34327,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.31980073,8075 -34342,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc21,0,0.12783982,19253 -34360,CC(NCc1cccn1C)c1ccccc1,0,0.26883727,10177 -34399,Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1,0,0.80624235,426 -34400,Cc1[nH]nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.2632171,10440 -34424,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.46842283,4130 -34433,CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.31687248,8175 -34448,Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl,0,0.5126003,3343 -34449,CC(C)CNC(=O)C(=O)N/N=C/c1cccs1,0,0.21978071,12726 -34454,CC(C)(C)c1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.28853038,9291 -34462,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.4567977,4362 -34477,CCN(C(=S)Nc1ccccc1F)C1CCCCC1,0,0.263885,10410 -34480,Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F,0,0.42468938,5029 -34485,COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1,0,0.21883401,12800 -34489,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C,0,0.3960895,5729 -34490,Cc1ccc2nc(-c3ccc(NC(=O)CSc4ccccc4)cc3)[nH]c2c1,0,0.82252175,354 -34492,Cc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1,0,0.12094258,19734 -34523,O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.49053538,3718 -34535,CCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.15126531,17478 -34545,COc1ccc([N+](=O)[O-])cc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.75975305,650 -34551,COc1ccccc1NC(=S)Nc1cccc(F)c1,0,0.33240446,7632 -34553,CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1,0,0.26533946,10329 -34566,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc([N+](=O)[O-])ccc1OC,0,0.5924811,2152 -34567,Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)cc1Cl,0,0.29158947,9160 -34582,O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.28456673,9472 -34583,Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1,0,0.6611271,1451 -34592,Cc1ccc(C(=O)C(OC(=O)COc2ccccc2C)c2ccccc2)cc1,0,0.4394805,4725 -34615,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.16801266,16274 -34617,O=c1[nH]n(-c2ccc(Cl)cc2)c(=O)c(Cl)c1Cl,0,0.5200307,3216 -34648,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.43769607,4761 -34657,Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1,1,0.8531735,237 -34662,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccs2)C1=S,0,0.15079941,17523 -34690,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)cc1,0,0.4655985,4194 -34694,BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1,1,0.7119887,1009 -34711,CC1CCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1,0,0.28094044,9642 -34719,Cn1ncc(Cl)c(Oc2ccccc2)c1=O,0,0.22972997,12145 -34737,COc1ccc2[nH]cc(C=O)c2c1,0,0.43660215,4788 -34741,Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)o1,1,0.92250824,66 -34746,O=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O,0,0.22709447,12301 -34750,Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1,0,0.6866088,1220 -34759,COc1ccc(CNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.22279108,12546 -34765,COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1,0,0.4675128,4149 -34781,Cc1cc(N2CCCCCC2)nc2ccc(F)cc12,0,0.66615486,1407 -34815,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1,0,0.336342,7485 -34817,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1,0,0.115323916,20143 -34829,CN(C(=O)c1ccccc1NC(=O)C(F)(F)F)c1ccccc1,0,0.25157183,10984 -34854,Cc1c(C(=O)Nc2ccccc2-c2ccccc2)cccc1[N+](=O)[O-],0,0.66736764,1393 -34858,Cc1cccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.6323004,1710 -34868,Cc1ccc(NC(=S)NCCO)c(C)c1,0,0.1845343,15048 -34894,CCc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1,0,0.6434138,1613 -34900,COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.45099077,4501 -34904,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(Cl)cc1,0,0.46224552,4262 -34920,O=C(Cc1ccccc1)N/N=C/c1ccccn1,0,0.22732891,12283 -34924,O=C(Nc1ccccc1)ON=C1c2ccccc2-c2ccccc21,0,0.72833765,871 -34934,Cc1cc(C)n(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)n1,0,0.36829007,6485 -34954,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1,0,0.5208901,3204 -34962,CC(=O)N(C)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.23108695,12061 -35004,CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.20323026,13811 -35018,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.17091607,16050 -35065,CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1,0,0.16169032,16737 -35070,Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.17607398,15703 -35071,Cc1cc(Br)ccc1OCCCCNCCO,0,0.3161259,8193 -35074,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl,0,0.68474543,1236 -35082,CN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.34548864,7185 -35091,COc1ccc(CCNC(=O)C(C)Sc2ccccc2)cc1OC,0,0.20948422,13387 -35110,COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC,0,0.41258916,5317 -35161,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccco1,0,0.63139147,1717 -35168,CC(C)(C)NC(=S)Nc1ccc(Br)cc1,0,0.29036584,9214 -35181,Fc1ccc(CSc2nncn2NC/C=C/c2ccccc2)cc1,0,0.32110894,8032 -35192,COc1cc(C(=O)ON=C2C(C)=CC(=O)C=C2C)cc(OC)c1OC,0,0.44078082,4700 -35214,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1,0,0.8934613,123 -35248,CCc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1,1,0.6034159,2046 -35258,O=C(/C=C/c1cccc(Cl)c1)NCc1cccs1,0,0.16604336,16423 -35264,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1,0,0.8258834,341 -35289,COc1ccc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.20036668,13999 -35305,O=C(/C=C/c1ccc(Cl)cc1)NCCSc1ccccc1,0,0.2912382,9179 -35347,O=C(Nc1ccccc1F)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.36778957,6494 -35364,Cc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.12972431,19099 -35367,Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1C,0,0.7532591,686 -35373,C=CCc1ccc(OCCOc2cccc3ccc(C)nc23)c(OC)c1,1,0.6689678,1377 -35383,CC(=O)/C(=N\Nc1ccc(C)cc1)N1CCOCC1,0,0.12346641,19554 -35391,Cc1cccc(C)c1OCC(=O)N/N=C/c1ccc2c(c1)OCO2,1,0.45620054,4377 -35416,COc1ccc(CC(=O)Nc2ccc(C(=O)NCC(C)C)cc2)cc1,0,0.15185408,17434 -35418,COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OS(C)(=O)=O,0,0.6163617,1888 -35422,CC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.15867303,16952 -35445,CN(C)CCCOc1ccc(Cl)cc1Br,0,0.3096256,8416 -35466,O=C(Cc1ccccc1)N/N=C/c1cc(Br)c(Br)o1,0,0.49040473,3723 -35470,CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-],0,0.6309731,1724 -35480,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.43903607,4733 -35482,Cc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)s1,0,0.40428883,5511 -35488,COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1,1,0.47874597,3927 -35489,O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.6849491,1233 -35493,Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1,1,0.589049,2189 -35514,Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.22790176,12249 -35530,CC(=O)Nc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.54900134,2794 -35541,O=C(O)c1cc2c(o1)CCC/C2=N\O,0,0.14005275,18341 -35543,CCOC(=O)COc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.43743593,4766 -35545,CCNC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.19561075,14279 -35546,CC(C)C(=O)NC(=S)Nc1ccccn1,0,0.16166711,16739 -35559,O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1,0,0.326291,7837 -35568,Cc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.22317207,12527 -35581,CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1,0,0.3977053,5688 -35592,COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.48322144,3845 -35594,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.30098042,8759 -35600,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.4660137,4186 -35606,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.2030914,13826 -35614,COc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1OC,0,0.19396949,14391 -35629,Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1,0,0.5736059,2416 -35633,CC1(C)CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.15152945,17456 -35641,COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl,0,0.43444103,4829 -35658,O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1,0,0.26931423,10154 -35662,CCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.22141151,12626 -35669,O=C(O)/C=C/C(=O)NNC(=O)c1ccccc1Br,0,0.23021334,12113 -35678,CCn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.35629526,6832 -35747,Cc1ccc(SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.24012306,11604 -35748,CC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C,0,0.42998815,4926 -35763,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1,0,0.7689676,598 -35775,CCN(CC)C(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.09892038,21178 -35793,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.8291375,322 -35803,CCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.31960607,8085 -35812,CCCCSC(=S)N(C)C1CCS(=O)(=O)C1,0,0.185307,14988 -35817,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1OC,0,0.17174107,15991 -35819,Fc1ccc(NC(=S)NCc2ccccn2)cc1,0,0.19999254,14021 -35833,Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1,0,0.29382917,9064 -35851,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.28654185,9380 -35856,COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1481051,17718 -35861,Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.14624834,17855 -35874,Cc1nc(/N=C(\N)NC(=O)c2ccccc2)nc2ccccc12,0,0.30859917,8443 -35882,CC(C)C1S/C(=N/N=C/c2ccco2)NC1=O,0,0.18083039,15333 -35901,O=S(=O)(N/N=C/c1c(F)cccc1Cl)c1ccccc1,0,0.34611833,7164 -35911,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1,0,0.49766988,3595 -35936,COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.61200434,1941 -35950,O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1,0,0.28430596,9490 -35967,CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-],0,0.25363207,10881 -35976,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C)cc1,0,0.22572502,12387 -35977,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1,0,0.35805047,6786 -35999,Cc1ccc(OCCCOc2cccc3cccnc23)cc1C,0,0.75121987,697 -36000,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2C)CC1,0,0.09676417,21329 -36025,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.17959441,15427 -36028,Cc1cccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.17535068,15745 -36050,CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C,0,0.25418016,10859 -36054,COc1ccc(CCNC(=O)CSCc2ccc(C)cc2)cc1OC,0,0.20647788,13592 -36067,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C,0,0.63150537,1715 -36083,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,0,0.17697212,15630 -36093,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CCCC2)cc1,0,0.4513044,4490 -36111,CN(C)CCNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2149493,13050 -36116,Cc1ccc([N+](=O)[O-])cc1N=Cc1ccc(Br)s1,0,0.6737838,1335 -36119,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])c1,0,0.8809322,155 -36125,Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.80788916,414 -36188,CC(C)COP(=O)(OCC(C)C)C(O)c1ccccc1F,0,0.24038325,11591 -36212,COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.13866924,18433 -36215,Cc1ccc(SCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.27434388,9941 -36219,COc1cc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)ccc1O,0,0.396767,5710 -36252,CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.8172016,371 -36261,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(Cl)nn2)c1,1,0.49739987,3600 -36264,Cc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1,1,0.2422448,11473 -36266,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Br)cc1,0,0.83730215,300 -36268,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OCC,0,0.2662466,10285 -36271,COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)cc1,0,0.32462865,7897 -36273,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.1468193,17810 -36291,CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.18650772,14896 -36305,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.46990642,4095 -36307,COc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1,0,0.7669405,610 -36319,Cc1cccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)n1,0,0.3791395,6168 -36345,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1C,0,0.19071399,14611 -36363,COc1ccc(C=O)cc1COc1ccc(Cl)cc1[N+](=O)[O-],0,0.58378303,2262 -36386,CCCN(CCC)c1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.43029493,4919 -36392,Cc1ccc(NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1,0,0.45090985,4502 -36395,COc1ccccc1NC(=S)N1CCC(c2nc3ccccc3o2)CC1,0,0.4634082,4241 -36401,CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,0,0.50137585,3516 -36420,Cc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.24883768,11113 -36421,COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1,0,0.52241737,3182 -36427,CC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.27317843,9998 -36435,Clc1cccc(N=C(c2ccccc2)N2CCOCC2)c1,0,0.21678701,12936 -36444,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1ccccc1,0,0.25231948,10940 -36461,COc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-],0,0.43649355,4792 -36504,Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.7458269,729 -36548,CCN1CCN(C(=S)NCC(C)C)CC1,0,0.16286936,16658 -36562,C/C(=N\Nc1nc(-c2ccc(C)cc2C)cs1)c1cc2ccccc2oc1=O,0,0.7924529,484 -36577,CC(C)CC(=O)/C=C/n1c(=S)oc2ccccc21,1,0.48810098,3769 -36584,S=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1,0,0.3391767,7401 -36586,CCN1/C(=C/c2ccc3ccc(C)cc3[n+]2CC)Sc2ccccc21,0,0.86544675,195 -36589,Cc1cc(C)cc(NC(=O)C(=O)NCc2ccccn2)c1,0,0.18448251,15053 -36597,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1,0,0.36521038,6567 -36598,COC(=O)c1c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C,0,0.63150084,1716 -36617,CC(Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.32326758,7946 -36626,Cc1ccnc(N/N=C/c2ccccc2)n1,0,0.37166578,6394 -36650,COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1OC,0,0.3207279,8042 -36674,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.09042473,21683 -36703,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.5558709,2695 -36739,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.6071385,2002 -36742,CC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.34736818,7118 -36768,COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1,0,0.2526166,10926 -36817,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1,0,0.43810356,4750 -36842,O=C(Cc1c[nH]c2ccccc12)N/N=C/c1cccc(F)c1,0,0.4446741,4628 -36846,Cc1cc(C)c(C)c(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.5424366,2899 -36847,COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.090591826,21669 -36862,Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1,1,0.43714845,4775 -36864,CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.24138868,11526 -36866,CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1,0,0.47133425,4072 -36874,O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1,0,0.3347184,7544 -36890,O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1,0,0.4478251,4575 -36900,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(O)c1,0,0.13278124,18898 -36906,COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)N1CCOCC1,0,0.10225701,20956 -36914,O=C1C=C(NCc2ccc(Cl)cc2)CCC1,0,0.3104087,8391 -36919,Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1,0,0.72491,903 -36922,Cc1ccc(NC(=S)NCCc2ccc(F)cc2)c(C)c1,0,0.4235075,5067 -36931,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2,0,0.1716864,15996 -36939,Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3)C2)no1,0,0.13527235,18695 -36946,COC(=O)c1c(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCC2,0,0.68988794,1186 -36963,CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.18925348,14713 -36967,Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-],0,0.71602845,969 -36979,S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1,0,0.37308964,6351 -36980,CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.34379992,7244 -36999,CC(=O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1,0,0.082372755,22102 -37011,CCOc1c(Br)cc(CNCc2cccs2)cc1OC,0,0.5934898,2144 -37013,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccc(C)c(C)c1,0,0.6295231,1739 -37018,O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1,0,0.46279022,4253 -37027,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,0,0.14686525,17806 -37034,O=C(N/N=C/c1cccs1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.27190888,10053 -37061,C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.13165459,18960 -37099,CCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)cc2)cc1,0,0.255913,10764 -37100,CN(C)CCCO/N=C(\c1ccccc1)c1ccncc1,0,0.18953006,14691 -37122,CCOC(=O)c1cccc(P(C)(C)=O)c1,0,0.19772238,14156 -37135,CCCCCOP(=O)(c1ccccc1)c1ccccc1,0,0.52157557,3196 -37144,COc1cc(/C=C(\NC(C)=O)C(=O)NC(C)(C)C)ccc1OC(C)=O,0,0.13634366,18621 -37156,COc1ccc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)cc1,0,0.89277786,128 -37158,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1cccc(Cl)c1Cl,1,0.79521555,474 -37171,CN(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.6786668,1285 -37174,COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.5176119,3259 -37179,COc1ccc([N+](=O)[O-])cc1NC(=O)CC(c1ccccc1)c1ccccc1,0,0.30849218,8447 -37186,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1,0,0.24734603,11205 -37230,CCCN1CCC(NC(=S)Nc2ccc(C(=O)OCC)cc2)CC1,0,0.23131514,12048 -37250,CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N,0,0.73551196,805 -37270,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)c1,0,0.20888513,13435 -37276,O=C(NNC(=O)c1ccco1)c1ccccc1,0,0.1183496,19921 -37277,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.15660523,17108 -37306,NNc1nccc(Nc2ccccc2C(=O)O)n1,0,0.15323077,17342 -37308,CCCCOC(=O)N/N=C/C=C/c1ccccc1,0,0.418922,5167 -37312,COc1ccc(/C=N\NC(=O)c2ccc(=O)[nH]n2)cc1O,0,0.28306472,9535 -37322,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1,0,0.34150156,7316 -37359,CCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.29630902,8958 -37383,CCOc1ccc(OCCCCOc2ccccc2C(C)=O)cc1,0,0.5027969,3490 -37391,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C,0,0.578583,2343 -37403,Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1,0,0.81480294,387 -37409,COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1OC,1,0.9004771,104 -37466,CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.56354403,2571 -37467,Cc1ccc(SCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.33269137,7620 -37488,COc1ccccc1OCCCOc1c(Cl)cc(C)cc1Cl,0,0.7184051,949 -37491,Cc1ccc(/C=C/C(=O)NCc2ccncc2)cc1,0,0.10555264,20757 -37507,N#Cc1cc([N+](=O)[O-])cnc1N(CCO)CCO,0,0.30093616,8764 -37514,Cc1cccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)c1,0,0.3989643,5647 -37516,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1ccccc1,0,0.25510964,10813 -37529,Cc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C,0,0.18998235,14655 -37537,Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C,0,0.8864215,146 -37545,Cc1c(NC(=O)Cc2ccccc2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O,0,0.3033671,8665 -37561,CC(CO)(CO)NCc1ccc(-c2ccccc2)cc1,0,0.41797826,5187 -37577,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1,0,0.5731385,2426 -37585,C=CCOc1ccc(CNCCO)cc1OCC,0,0.2252253,12417 -37590,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Oc2ccccc2)c1,0,0.2355818,11821 -37591,O=C(CNC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.084814206,21978 -37593,CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1,0,0.16620435,16415 -37595,CCOc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.19278418,14476 -37598,COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.16981633,16139 -37638,COC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C,0,0.0788419,22298 -37644,COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)nn2)cc1,0,0.48994908,3735 -37652,C(=C/c1nc(-c2ccccc2)no1)\c1ccccc1,0,0.7211337,923 -37658,Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2ccccc2Br)n1,1,0.48506594,3819 -37662,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1,1,0.5408898,2920 -37680,COc1ccccc1NC(=S)NC1CCCCCC1,0,0.21259665,13194 -37709,COc1ccccc1NC(=S)NCc1ccccn1,0,0.24248983,11455 -37732,CCc1cccc(CC)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.27202278,10047 -37735,Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1,1,0.7392915,779 -37739,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1,0,0.19522536,14305 -37805,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.35121682,6996 -37812,CCOc1ccccc1-n1c(=O)c2ccccc2c2ccccc2c1=O,0,0.73316276,824 -37853,COc1ccc(Br)cc1/C=C/C(=O)c1ccc(NC(C)=O)cc1,1,0.9262225,59 -37885,O=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1,0,0.10629602,20722 -37919,CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2,0,0.4853594,3816 -37924,CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1,0,0.5014144,3513 -37943,CC(C)CC(=O)Nc1ccc2c3c(cccc13)CC2,0,0.3589765,6755 -37948,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1,0,0.56187123,2596 -37994,COc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1,0,0.20433263,13725 -38042,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C)o2)NC(=S)N1,0,0.522349,3184 -38092,O=C(/C=C/Nc1ccccc1F)c1cccs1,0,0.41742942,5201 -38106,CC(=O)N/C(=N\OCc1ccc(Br)cc1)c1nonc1NC(C)=O,0,0.2102158,13346 -38107,CC(C)(C)NCCOCCOc1ccccc1-c1ccccc1,0,0.5552434,2704 -38110,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.55069864,2767 -38114,CC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.41506934,5262 -38126,C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1,1,0.5394901,2939 -38152,CCCCOc1ccc(C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)cc1,0,0.32013544,8068 -38161,CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccs1,0,0.555768,2697 -38166,CCOc1ccccc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,0,0.68186176,1258 -38173,O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccc(Cl)cc2)n1,0,0.7925036,483 -38184,O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1,0,0.13176794,18952 -38195,O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.76144236,640 -38196,CC1CN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC(C)N1,0,0.110844806,20446 -38206,Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.37474686,6299 -38226,Cc1c(NC(=O)C2CCCO2)cccc1[N+](=O)[O-],0,0.22417536,12475 -38229,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.7272069,881 -38236,CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.36369514,6616 -38253,COCCCNC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.11329093,20288 -38264,COc1cccc(C2NC(=S)NC3=C2CCc2ccccc23)c1,0,0.6529479,1529 -38268,COC(=O)c1sccc1NC(=O)COc1ccc(Cl)cc1Cl,0,0.24721453,11213 -38295,CCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.28969982,9240 -38304,CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1,0,0.33998528,7372 -38310,CCN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,0,0.20392537,13762 -38316,COc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)Nc2ccc(C)cc2)cc1,0,0.09061807,21667 -38320,CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.7762307,563 -38331,O=C(CNC(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1,0,0.13356514,18827 -38333,C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1,0,0.6903123,1185 -38345,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C,0,0.81364703,390 -38349,CCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.14480233,17962 -38356,Cc1ccccc1CSCCNC(=O)COc1ccc(Cl)cc1,0,0.32487762,7893 -38366,COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC,0,0.7886755,506 -38377,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.51997685,3220 -38378,CC(C)N(C(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21)c1ccccc1,0,0.8212418,360 -38397,Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1[N+](=O)[O-],0,0.56063527,2620 -38416,CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccccc1,0,0.37545398,6281 -38433,O=C(Nc1nnc(-c2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.45396373,4436 -38448,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc(C(=O)OC)c1,0,0.1750275,15765 -38462,Cn1cccc1CC(=O)N/N=C/C=C/c1ccccc1,0,0.35289234,6932 -38486,N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.28096572,9640 -38500,CCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,1,0.7699347,593 -38514,CNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.41702542,5209 -38526,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.08381584,22028 -38541,CCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.47369212,4025 -38564,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1,0,0.31465316,8242 -38567,COc1ccc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.21211992,13229 -38569,O=C(Nc1cccc([N+](=O)[O-])c1)c1cnccn1,0,0.22037207,12684 -38575,Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1,0,0.18510713,15006 -38578,O=S(=O)(c1ccc(Cl)cc1)n1c(Cc2ccccc2)nc2ccccc21,0,0.6673094,1397 -38601,Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1,0,0.35878626,6761 -38605,CCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.29205146,9142 -38615,CCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.3622827,6660 -38639,O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1,1,0.66946733,1373 -38643,CC(C)(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.4595958,4316 -38670,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(C)=O,0,0.15198562,17427 -38679,Cc1cccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)c1,0,0.2664703,10268 -38698,CCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.08789622,21822 -38701,O=Cc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12,0,0.77365255,572 -38734,COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.47168502,4067 -38744,Nc1nc(NCC2CCCO2)nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.3353701,7515 -38760,COc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12,0,0.44141367,4691 -38774,COc1cc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)ccc1O,0,0.8537993,235 -38798,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)nn1,0,0.33885545,7410 -38826,CN(C)c1ccc(/C=N/N=C/c2ccccc2O)cc1,0,0.73741066,793 -38858,CCOC(=O)C(NCCc1ccc(F)cc1)(NC(=O)CC)C(F)(F)F,0,0.10212033,20963 -38859,COc1ccc(C(=O)NNC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.24798733,11168 -38866,COc1ccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)cc1,0,0.33512968,7525 -38868,O=C(Nc1nccs1)c1ccccc1[N+](=O)[O-],0,0.27032188,10117 -38882,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1F,0,0.7483963,717 -38892,Cc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1C,0,0.29747376,8918 -38893,Cc1[nH]nc(SCC(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-],0,0.12674716,19329 -38914,CCn1c(O)c(C=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]c1=S,0,0.21824707,12840 -38951,COc1ccc(CCN2C(=O)NC(NC(=O)CC(C)C)(C(F)(F)F)C2=O)cc1OC,0,0.14824578,17707 -38955,Cc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br,0,0.56129193,2602 -38966,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1,0,0.5849419,2246 -38983,O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.7729215,575 -38984,Cc1ccccc1C(=O)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.19388075,14397 -39007,Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.8203886,362 -39013,Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-],0,0.68206334,1257 -39018,Cc1cc(-c2ccccc2)c(C#N)c(=S)[nH]1,0,0.53686136,2963 -39022,NC1=NC(=O)C(Cc2cccc(Cl)c2Cl)S1,0,0.49805567,3586 -39023,Cc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cccc(Cl)c2C)cc1,0,0.09517649,21416 -39025,Cc1ccoc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.46684566,4167 -39026,Cc1[nH]c2ccccc2c1C(=O)CSc1ccccc1,0,0.5169035,3271 -39040,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.6558615,1502 -39075,COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1,0,0.6073192,2000 -39093,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1,0,0.2452039,11310 -39121,COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC,0,0.5245944,3145 -39125,O=C(CN1CCCCCC1)N/N=C/c1cccc(Cl)c1Cl,0,0.21534793,13026 -39127,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.43373463,4845 -39129,Cc1cc(C)cc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.35907137,6752 -39150,CCCCN(CCCC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2707557,10097 -39152,O=c1[nH]c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc12,0,0.86399513,201 -39165,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.70787305,1038 -39173,CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(F)c2)cc1,0,0.3969879,5705 -39175,COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1,0,0.2854327,9431 -39213,Cn1ncc(Cl)c1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.5943084,2134 -39241,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1,0,0.5109092,3364 -39264,O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1,0,0.7283453,870 -39279,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O,0,0.73083353,844 -39293,CC(C)NCCCCOc1ccccc1-c1ccccc1,0,0.46905366,4122 -39296,O=C(NCc1ccccc1)Nc1cccn(Cc2cccc(F)c2)c1=O,0,0.2708742,10095 -39299,Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1,0,0.41185522,5335 -39300,COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.18772852,14818 -39306,Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4cn[nH]c4-c4ccccc4)S3)CC2)c1,0,0.7838511,526 -39312,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13936728,18389 -39314,COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.16090173,16800 -39317,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.13793851,18500 -39336,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)cc(C)c3C)cc2)cc1,1,0.61892104,1860 -39350,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc(OC)c1,0,0.37842196,6187 -39363,OCCNCCOCCOc1ccccc1-c1ccccc1,0,0.3728268,6361 -39376,Cc1ccc(/C=N\NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1,0,0.5370578,2960 -39405,Cc1ccc(S(=O)(=O)NCC(=O)N(c2ccccc2)C(C(=O)NCc2ccccc2)c2ccco2)cc1,0,0.36661848,6523 -39411,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1,0,0.7887068,505 -39414,Cc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C,0,0.2982696,8883 -39418,NC(=S)N/N=C/c1ccc2ccccc2c1,0,0.47812933,3942 -39424,O=c1c2c(nc3cc(-c4ccc(Cl)cc4)[nH]n13)CCS2,0,0.34889674,7068 -39437,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1,0,0.37722456,6230 -39439,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21,0,0.49619183,3619 -39466,COc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC,0,0.45908493,4326 -39482,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1,0,0.17176029,15990 -39495,CC1=N/C(=C\c2ccc(OC(C)C)cc2)C(=O)N1c1ccc(C(=O)O)cc1,0,0.5186676,3244 -39510,OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,0,0.8811739,154 -39516,C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O,0,0.3068235,8527 -39523,COc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl,0,0.41505834,5263 -39542,O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1,0,0.2889044,9276 -39545,Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5C)cc4)n3c2cc1C,0,0.5047029,3459 -39586,Cc1cc(N/N=C/c2ccc(O)cc2)nc(NS(=O)(=O)c2ccccc2)n1,0,0.7009532,1093 -39601,CCOc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.3549277,6864 -39613,Cc1ccc(OCCOCCNC(C)(C)C)c([N+](=O)[O-])c1,0,0.29832113,8879 -39648,Cn1nnc(NC(=S)NC(=O)c2cccs2)n1,0,0.11531106,20144 -39678,CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.20861454,13445 -39695,Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1,0,0.45538208,4403 -39708,CCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC,0,0.1512404,17483 -39721,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cc(C)ccc2C)cc1,0,0.7991689,456 -39722,CCn1c(=O)c([N+](=O)[O-])c(NCC(O)c2ccccc2)c2ccccc21,0,0.34116447,7331 -39724,CCCNCC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12,0,0.58558506,2238 -39748,Cn1cccc1/C=C1\SC(=S)N(CC(=O)O)C1=O,0,0.3822772,6061 -39768,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@@H]1c1ccccc1,0,0.70723015,1049 -39773,CCCCn1c(/C=C/c2ccco2)nc2ccccc21,0,0.7824333,533 -39775,CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21,0,0.8075624,415 -39784,CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccccc1,0,0.7158616,971 -39811,COC(=O)Cc1ccc(NC(=S)NNC(=O)c2ccccc2Br)cc1,0,0.27131855,10082 -39820,C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccco1,0,0.30448171,8617 -39827,O=C(Nc1c(Cl)ccc2nsnc12)c1cccnc1,0,0.38089326,6111 -39836,Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(C)c2O)n[nH]1,0,0.4241741,5044 -39838,O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,1,0.33021298,7702 -39848,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.32527405,7878 -39860,Cc1ccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)cc1C,0,0.5019931,3503 -39861,COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.21281765,13185 -39862,CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3CCOc3ccc(C(C)C)cc3)C2=O)cc1,1,0.9067367,95 -39864,CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.63737863,1661 -39881,CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12,1,0.7824498,532 -39891,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCC(C)CC3)c2c1C#N,0,0.75879866,658 -39897,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C2(O)C(F)(F)F,0,0.14410144,18008 -39902,CC1CCCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1,0,0.3126641,8311 -39906,Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.15111084,17497 -39911,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccccc5)cnc4c3cc2CO1,0,0.3121426,8339 -39912,CCCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.49205536,3686 -39937,Cc1ccc(N2CCN(/N=C/C=C/c3ccccc3)CC2)cc1,0,0.34405667,7235 -39969,Cc1ccsc1/C=N/NC(=O)c1cccs1,0,0.34323913,7259 -39988,CCCN1CNC(=S)N(c2ccccc2OCC)C1,0,0.2851752,9448 -39994,CC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,0,0.41160393,5342 -40004,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.24638005,11256 -40013,Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.42758596,4978 -40032,Cc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.08886261,21771 -40043,Cc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.05800174,23039 -40072,NC(=O)c1ccc(N=Cc2ccc([N+](=O)[O-])s2)cc1,1,0.5689708,2487 -40078,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C,0,0.76329243,629 -40084,C=CCNCCCCOc1ccc(Br)cc1C,1,0.26598078,10295 -40096,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Cl,0,0.58260685,2287 -40098,Cc1nc(N2CCOCC2)nc(OCCN(C)C)c1[N+](=O)[O-],0,0.25825635,10664 -40103,Cn1c(CC(=O)Nc2ccccc2C(F)(F)F)c(Sc2ccccc2)c2ccccc21,0,0.7259184,889 -40115,CC(=O)c1cccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)c1,0,0.4320353,4884 -40120,COc1ccc(CNC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1,0,0.2922217,9134 -40126,O=C(COc1cccc2ccccc12)NNC(=O)CSCCO,0,0.20184866,13910 -40130,Cc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)no1,0,0.32595107,7847 -40134,CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1,0,0.2519982,10959 -40201,N#CCC(=O)NC(=O)NCC1CC1,0,0.11208989,20377 -40215,CC(C)(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1,0,0.26847315,10190 -40222,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-],0,0.4651332,4205 -40223,CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1,0,0.49045065,3721 -40227,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1,0,0.44069952,4703 -40233,CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1,0,0.23183264,12013 -40238,O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1,0,0.41095302,5355 -40277,Cc1ccccc1OCC(=O)N/N=C/c1ccncc1,0,0.15290141,17368 -40291,NS(=O)(=O)c1ccc(NC(=S)NCc2ccccc2)cc1,0,0.28083688,9648 -40296,COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1,0,0.29358312,9077 -40319,CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc21,0,0.8933172,124 -40363,O=C(/C=C/c1cccc(Cl)c1)NCCc1ccccc1,0,0.21484922,13057 -40402,O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1,1,0.3019204,8728 -40452,CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1)S(C)(=O)=O,0,0.39359376,5773 -40469,Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCO1,0,0.22775681,12258 -40483,Cc1sc(NC(=O)c2ccccc2)c(C#N)c1-c1ccccc1,0,0.76419455,623 -40497,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccco1,0,0.3744328,6306 -40503,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1,0,0.7292627,865 -40510,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.20825075,13470 -40519,CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.7329894,826 -40520,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2C)cc1,0,0.822747,353 -40521,Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)cc1,0,0.7351016,806 -40523,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(O)cc1C(=O)O,0,0.13331987,18850 -40526,O=C(O)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1,0,0.6580867,1480 -40527,CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(C)cc1,0,0.123755656,19521 -40562,COc1ccc(Cl)cc1N(C(=O)Nc1cccc(Cl)c1)C1=NCC(C)S1,0,0.6509932,1544 -40569,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)c1,0,0.28433242,9487 -40580,CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(C)c2)nc1-c1ccccc1,0,0.86812025,185 -40600,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c1,0,0.5233371,3163 -40611,COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1OC,0,0.21402197,13111 -40613,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.21187231,13242 -40640,Cc1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1,0,0.73775524,790 -40645,COC(=O)CCC(=O)NNC(=O)c1cccc(Br)c1,0,0.097045235,21307 -40648,COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C,0,0.71707994,958 -40660,CCC(Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(OC)c(OC)c1,0,0.2195823,12742 -40671,CC(=O)c1ccc(NC(=S)N(C)C2CCN(C)CC2)cc1,0,0.17001207,16125 -40674,Cc1ccc(Cc2nc(-c3cccnc3)no2)cc1,0,0.25956765,10598 -40676,Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1,0,0.6258166,1774 -40691,C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.3882471,5922 -40702,O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccco1,0,0.637349,1662 -40710,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)c(C)c1,0,0.51300144,3337 -40723,CC1(C)CC(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1,1,0.56687397,2521 -40737,O=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl,0,0.32870406,7759 -40755,CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.25587785,10766 -40756,C/C(=N/NC(=O)Nc1ccccc1)c1ccc(C)cc1,0,0.34032774,7362 -40785,CN(C)C(=O)NC1C=CS(=O)(=O)C1,0,0.07752196,22356 -40786,NP(=O)(OCC(F)(F)F)Oc1ccc(Cl)cc1,0,0.3418098,7301 -40796,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,1,0.71483773,979 -40831,Cc1cc(C)cc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.32082552,8040 -40836,CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.53514385,2986 -40866,CCOC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,0,0.795612,472 -40870,O=C(NNC(=O)c1ccccc1Cl)c1ccncc1,0,0.07726725,22365 -40877,COc1cc(SC)ccc1C(=O)NCc1ccccc1,0,0.17556797,15727 -40881,O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C/c1ccncc1,0,0.38513985,5992 -40883,CC(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.16823484,16254 -40951,CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21,0,0.58613086,2233 -40958,COc1cc(CNC2CCCc3ccccc32)cc(OC)c1OC,0,0.53895986,2944 -40966,O=C(COc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.66194034,1444 -40991,CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.27485123,9917 -40993,CCn1c2ccccc2c2nnc(NN)nc21,0,0.42350528,5068 -41007,O=C(Cn1nnc2ccccc21)c1ccccc1,0,0.30222556,8716 -41019,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.29095456,9189 -41020,CC1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.2304279,12097 -41039,Cc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,1,0.4010453,5592 -41055,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)no1,0,0.25930926,10617 -41079,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)s1,0,0.2434194,11413 -41080,CCCCOC(=O)CSC(=S)N(C)Cc1cccs1,0,0.14054288,18303 -41084,CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.2522468,10949 -41087,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1,0,0.34727928,7124 -41104,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.12444434,19471 -41107,N#C/C(=C\c1cn(Cc2cccc(F)c2)c2ccccc12)C(=O)NCc1ccco1,1,0.86280006,208 -41111,O=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.21224874,13215 -41125,CC(=O)c1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.18325618,15160 -41151,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1,0,0.15300073,17359 -41154,FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.24471843,11338 -41159,Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1,1,0.9583235,8 -41165,Fc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1,0,0.72706246,883 -41175,CCN(C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1)CC,0,0.333774,7574 -41183,Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1,0,0.5302008,3069 -41184,O=C(COc1ccccc1)NNC(=O)c1cccs1,0,0.14846651,17691 -41200,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1Cl,0,0.49599954,3622 -41218,COc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC,0,0.32770976,7793 -41234,CN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N,0,0.16775669,16299 -41239,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCC2CCCO2)cc1,0,0.057227496,23060 -41243,CCN(CC)C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.70971936,1023 -41280,CC(=O)N1N=C(c2cccc(Cl)c2)OC1c1cccc([N+](=O)[O-])c1,0,0.516876,3272 -41284,Cc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-],0,0.45929173,4320 -41319,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.81762433,370 -41327,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1,0,0.23806567,11699 -41346,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.34357297,7248 -41352,CC(=O)N1Cc2ccccc2C(C)CC12CCCCC2,0,0.27324924,9993 -41353,COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.56082743,2614 -41375,CCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.48385966,3834 -41380,COc1ccc(CCN2C(=O)CS/C2=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.2839614,9505 -41394,Cc1cc(NC(=O)CSCC(=O)N(c2cccc(Cl)c2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1,0,0.30576977,8564 -41395,Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c12,0,0.5412986,2913 -41400,COC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1,0,0.5058721,3438 -41406,N/C(CN1CCCC1=O)=N\OC(=O)c1ccc(Cl)cc1,0,0.12029276,19780 -41420,CCOc1ccc(Cc2n[nH]c(=S)n2N)cc1,0,0.25756365,10693 -41430,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1,0,0.28758794,9332 -41433,O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CCCO2)c1,0,0.15978892,16880 -41475,CCOC(=O)C(=CNc1cc(C)ccn1)C(=O)OCC,0,0.42411253,5050 -41490,COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.27516273,9897 -41491,Cc1cccc(-n2c(-c3cccs3)nc3ccccc3c2=O)c1,0,0.55604064,2692 -41545,CCOc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.12905046,19163 -41555,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C,0,0.56652874,2525 -41563,O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O,0,0.83079463,316 -41576,Cc1nnc(SCC(=O)NNC(=O)C(C)C)[nH]c1=O,0,0.06367549,22880 -41577,CNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.44207835,4668 -41583,CC1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1,0,0.6332168,1702 -41592,COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.21910991,12775 -41600,Cc1ccccc1OCC(=O)N1N=C(c2cccnc2)CC1(O)C(F)(F)F,0,0.2297853,12140 -41632,Cc1ccsc1/C=C(\C#N)C(=O)NCc1cccnc1,0,0.4730651,4038 -41643,O=Cc1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.8576866,220 -41655,O=C(NCCCn1ccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.17036767,16099 -41669,Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21,0,0.4336854,4846 -41682,CCCc1c(C)nc2c(Br)cccc2c1Cl,0,0.6913276,1179 -41683,Cc1cc(C)nc(/N=C(\N)Nc2cccc([N+](=O)[O-])c2)n1,0,0.34727645,7125 -41689,COc1ccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.14037818,18320 -41692,CC(=O)Nc1cccc2ncccc12,0,0.19573484,14270 -41694,COc1ccc(OC)c(NC(=O)C(=O)NCc2ccncc2)c1,0,0.14223339,18167 -41704,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.55018353,2777 -41709,O=C(Nc1cccc2c1CCCC2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.360728,6707 -41737,CCOc1cccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.28135365,9621 -41749,CCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.24248442,11456 -41756,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.2606222,10557 -41772,CCCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.772215,580 -41810,Cc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.49441397,3646 -41817,COc1ccc([N+](=O)[O-])cc1NCc1ccccc1,0,0.4241721,5046 -41821,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.2940532,9053 -41825,COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1,0,0.5442589,2868 -41830,Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C,0,0.729787,860 -41836,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.16921736,16179 -41840,COc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.78938663,504 -41868,Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)c(C)c1,0,0.10931257,20539 -41887,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1cnccn1,0,0.13166952,18959 -41910,CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2ccc(Cl)cc21,0,0.7043437,1071 -41915,Cc1cc(C)c(C#N)c(SCc2ccccc2[N+](=O)[O-])n1,0,0.63586587,1675 -41917,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC,0,0.30889174,8434 -41977,CC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.18424676,15078 -42013,Cn1cc(C(=O)N/N=C/C=C/c2ccccc2)ccc1=O,0,0.45484653,4418 -42042,CC1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)C1(/C=C/c1ccccc1)C(=O)NC1CCCC1,0,0.44956347,4535 -42066,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1cccs1,1,0.5081426,3403 -42105,Cc1ccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1,0,0.42058492,5128 -42109,O=C(O)Cc1csc(Nc2cccc(Cl)c2)n1,0,0.27173793,10065 -42120,C=CCN(CC=C)CC(O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1,0,0.4106892,5359 -42130,CCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.26304013,10453 -42145,O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1,0,0.33087793,7676 -42154,COc1ccc(NC(=O)/C(C#N)=C/C=C/c2ccco2)cc1,1,0.8129533,394 -42157,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.3984878,5657 -42172,O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-],0,0.23917629,11648 -42177,Cc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1,0,0.13824958,18468 -42195,CCC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,0,0.35475537,6874 -42197,O=C(NNC(=O)C1CC1c1ccccc1)c1ccccc1[N+](=O)[O-],0,0.22842489,12217 -42204,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.21323687,13158 -42205,CCC(=O)Nc1ccc(-c2csc(C)n2)cc1,0,0.16436885,16546 -42208,Cc1c(NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1807353,15341 -42230,Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C,0,0.35318896,6921 -42248,Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C,0,0.46743315,4152 -42257,O=C(NCCO)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.113631524,20261 -42261,Cc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.15500067,17217 -42266,CCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C,0,0.07685185,22382 -42273,CCCn1nnc2c(=O)oc3ccccc3c21,0,0.19193651,14536 -42277,COc1ccccc1-c1nnn(C/C(N)=N/O)n1,0,0.1371427,18566 -42287,CCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.15773776,17027 -42289,O=C(Nc1cccc2nsnc12)c1cccnc1,0,0.29857168,8870 -42293,CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.37129137,6409 -42302,N#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1,0,0.68088835,1265 -42310,COc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-],0,0.22748664,12272 -42332,COCCNC(=S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.117190234,20014 -42339,Cc1cc(C)c[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.5938624,2141 -42342,O=C(NCc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.13734724,18548 -42372,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.15524648,17200 -42377,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1C,0,0.3004249,8790 -42384,Cc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1C,0,0.35812885,6783 -42408,Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.21572393,13002 -42416,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccncc2)c1,0,0.15711032,17072 -42423,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1,0,0.263428,10429 -42433,O=c1c2ccccc2sc2ccc(Cl)cc12,0,0.755288,675 -42445,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3cccc(C)c3)c2=O)cc1,0,0.43547067,4810 -42488,CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C,0,0.37076432,6419 -42502,CCCCCCC(=O)N/N=C(\C)Cc1ccccc1,0,0.47715652,3959 -42542,COC(=O)c1sc2nc(SCc3ccccc3C)n(N)c(=O)c2c1C,0,0.6092843,1977 -42559,Nc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1,0,0.7427141,753 -42564,Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)c2C)cc1,0,0.45328686,4454 -42611,CC(C)OCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12,0,0.5768926,2367 -42618,CCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.098204695,21230 -42624,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccccc1Cl,0,0.6317547,1714 -42644,CC1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1,0,0.12817961,19229 -42646,CCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.20653209,13588 -42656,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1OC,0,0.15684746,17091 -42667,Cc1cc(C)c(C)c(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.1023279,20951 -42678,CC(/C=N/NC(=O)Cn1cnc2ccccc21)=C\c1ccccc1,0,0.44693688,4592 -42699,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.5655319,2543 -42716,COC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.064541295,22851 -42732,CCN(CC)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.21640399,12960 -42751,OCc1ccnc(Cl)c1,0,0.23434515,11880 -42757,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1OC,0,0.2588484,10641 -42759,O=C(CCSCc1ccccc1Cl)NC1CCCC1,0,0.15361339,17310 -42765,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.2420088,11485 -42786,COc1ccc(CNC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1,0,0.26249728,10479 -42825,CC(C)(C)OC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.37457156,6303 -42849,CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1,0,0.21544029,13019 -42873,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.4696281,4105 -42879,COC(CNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)OC,0,0.1278623,19251 -42884,COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1,0,0.16709289,16356 -42942,CC(/C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)=C\c1ccco1,0,0.43025774,4920 -42953,COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2P(=O)(OC)OC)cc1OC,0,0.5933827,2146 -42965,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)cc1OCC,0,0.33837065,7422 -42978,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(C)cc1,0,0.17762285,15564 -42979,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(OC)cc1,0,0.16539125,16461 -43063,O=C1/C(=C/c2ccc(F)cc2)CCC1C1CCCC1,0,0.5082463,3399 -43112,CCCCC(CC)CNC(=O)C(=O)c1ccccc1NC(C)=O,0,0.23194154,12006 -43120,COC(=O)C(O)(c1ccc(N(C)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.19922768,14061 -43164,CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)=C(Cl)Cl,0,0.37373444,6331 -43193,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.12032127,19776 -43200,O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1F,0,0.6721508,1347 -43207,Cc1ccc(C(=O)OC2OC(=O)C(Cl)=C2N2CCOCC2)cc1,0,0.29946482,8833 -43215,CCOC(=O)c1cnn(CCOC(=O)c2cccc(F)c2)c1NC(=O)c1cccc(F)c1,0,0.2742258,9950 -43227,COc1ccc(/C=C2/N=C(SCC(=O)Nc3cc(C)on3)N(c3ccccc3)C2=O)cc1,1,0.73105395,840 -43251,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,1,0.50470215,3460 -43268,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccco1,0,0.50104123,3522 -43276,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,0,0.22289298,12540 -43277,CN(C)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.17652076,15669 -43284,Cc1ccc(/C=N/NC(=O)c2ccncc2)o1,0,0.19121306,14585 -43297,CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.87322664,170 -43299,Cc1ccc(C(=O)Oc2cccnc2)cc1[N+](=O)[O-],0,0.23767635,11716 -43325,CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1,0,0.2902109,9218 -43337,COC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1,0,0.3011783,8753 -43359,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.47362933,4028 -43366,COc1cccc(/C=N/NC(=O)CCCc2ccc(OC)c(C)c2)c1,0,0.51028496,3369 -43378,CCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21,1,0.8402968,292 -43382,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O,0,0.22997841,12126 -43395,CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.20243235,13867 -43417,CC1CC(=O)N(c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)C1=O,0,0.25458214,10838 -43419,COc1ccccc1C/C(N)=N/O,0,0.17261519,15946 -43438,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)OCO2,0,0.62185544,1820 -43482,COCCN(C(=S)Nc1cccc(OC)c1)C(C)c1cccs1,0,0.12083721,19742 -43484,COc1ccc(OC)c(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1,0,0.16265993,16669 -43534,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)nc1,0,0.28465644,9469 -43561,CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-],0,0.35390595,6897 -43571,COc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.16133393,16768 -43574,C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.29240987,9124 -43606,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1ccc(OC)cc1OC,0,0.1428877,18105 -43615,CCOc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.6094331,1973 -43623,COc1cc(C=O)ccc1OCc1ccccc1Br,0,0.5698176,2469 -43651,CCN(Cc1ccccc1)C(=O)CN1C(=S)NC(C)(C)CC1C,0,0.15968417,16885 -43679,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3F)CC2)c1,0,0.29729542,8926 -43710,CCc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.28935468,9258 -43733,CCCCCCCNC1=CC(=O)CC(c2ccccc2)C1,1,0.3983178,5666 -43749,COc1cc([N+](=O)[O-])c(C(=O)N2CCOCC2)c([N+](=O)[O-])c1,0,0.12289987,19595 -43760,COc1cccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)c1,0,0.09737094,21289 -43801,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1Cl,0,0.24354649,11406 -43809,COC(=O)c1ccc(CO/N=C(\NC(C)=O)c2nonc2NC(C)=O)cc1,0,0.19761986,14161 -43824,COC(=O)/C(=C/c1c[nH]c2ccccc12)NC(C)=O,0,0.11274782,20330 -43833,Cn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCCCC4)n3)n2C)n(C)c1=O,0,0.14812897,17717 -43844,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccccc1,0,0.08560456,21930 -43899,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.320944,8037 -43906,O=C1NC(c2ccccc2)=NC1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F,0,0.4356367,4806 -43912,Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.19942427,14055 -43915,CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(C)(=O)=O)cc1,0,0.13544129,18684 -43923,O=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O,0,0.52431256,3151 -43937,O=C1CNC(=O)/C1=C\c1ccc(O)cc1,0,0.42265227,5084 -43959,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccnc1,0,0.16347049,16607 -43974,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.20242569,13868 -43989,CCN(CC)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.40109804,5591 -43996,COCCN(C(=S)Nc1cc(C)ccc1C)C(C)c1cccnc1,0,0.23034164,12100 -44024,O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1,1,0.8379096,298 -44045,CC(C)=NOCC(=O)Nn1c(C)nc2ccccc2c1=O,0,0.11721263,20012 -44050,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC,0,0.3327371,7617 -44053,COc1ccc(/C=N/NC(=O)/C(=C/c2ccccc2)CCO)cc1,0,0.3499134,7032 -44068,CCOC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12,0,0.75010353,709 -44097,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.7595866,652 -44116,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1,0,0.46141115,4272 -44124,COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)ccc1O,0,0.16360395,16597 -44125,Cc1cc(Cl)ccc1N1C(=O)CC(NNC(=O)c2cccnc2)C1=O,0,0.17087288,16054 -44126,COCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.23154034,12032 -44142,O=C1/C(=C\c2cc3c(cc2Br)OCO3)N2CCC1CC2,0,0.39411715,5764 -44156,C=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.2760985,9855 -44165,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(OC)c(OC)c1)c(C)n2C,0,0.6744668,1329 -44189,CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.19987833,14027 -44220,COc1ccc(N2C(=O)CNC2=S)cc1,0,0.20653257,13587 -44224,COc1cccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)c1,0,0.103805244,20867 -44235,COc1cccc(/C=N/NC(=O)Cn2ccnc2C)c1,0,0.16933393,16170 -44255,Cc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.21883109,12801 -44272,O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1,0,0.4648317,4214 -44284,CCSc1nc(-c2cccnc2)ccc1C#N,0,0.5092193,3384 -44314,Cc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1,0,0.3553718,6854 -44319,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCC(=O)O,0,0.062049516,22926 -44342,Cc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccco1,0,0.094770744,21445 -44348,O=C(Nc1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccco1,0,0.091425665,21617 -44354,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1,0,0.45069066,4508 -44361,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)cc2)cc1,0,0.76759243,607 -44365,CC1Sc2n(c3ccccc3[n+]2C)N=C1c1ccccc1,0,0.579724,2328 -44366,COc1ccc(OCC(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)cc1,0,0.30386674,8639 -44368,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(F)cc1,0,0.3506322,7011 -44374,CC1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1,0,0.3585467,6773 -44385,CCOc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1,0,0.8771148,164 -44418,Cc1ccc(-c2csc3ncnc(Cl)c23)cc1,0,0.7185805,947 -44443,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OC)c(O)c2)c1C#N,0,0.63499725,1681 -44453,Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1,0,0.28359875,9517 -44466,CC(C)c1nc(Cl)c(C#N)c2c1CCCC2,0,0.66510314,1412 -44499,C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccco1,0,0.14409314,18010 -44504,O=C(Cc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.43406516,4840 -44506,NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.38089848,6110 -44535,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.5813028,2308 -44557,Cc1ccccc1C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.4472015,4588 -44559,COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC,0,0.63386697,1692 -44570,CCCOc1ccc(C(=O)C(CCC(CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1,1,0.68873036,1199 -44614,COc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],0,0.47267509,4045 -44619,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.5211647,3202 -44620,Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O,0,0.74328446,747 -44628,CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC,1,0.9374467,40 -44643,CCCCOP(=O)(OCCCC)C(O)c1ccc(Br)cc1,0,0.41066206,5360 -44644,Cc1cc(C)n2cc(CSc3nc4ccccc4[nH]3)nc2n1,0,0.42333865,5072 -44657,Cc1c(NC(=O)/C(C#N)=C\c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.41548026,5253 -44676,CC(C)(C)OC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.13565932,18670 -44696,CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F,0,0.2762767,9843 -44726,CCOc1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1,0,0.3730001,6356 -44749,O=C(N/N=C/c1cccs1)c1cc(C2CC2)nc2ccccc12,1,0.6976115,1123 -44752,COC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1,0,0.6686401,1380 -44754,O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1,0,0.5166371,3283 -44771,Cc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O,0,0.5512808,2762 -44782,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C\c1cccnc1,0,0.08926025,21741 -44815,CCOC(=O)C(C)(C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.921265,69 -44825,CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CC)c3ccccc3)c2)cc1,0,0.6210867,1829 -44870,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1,0,0.35665366,6821 -44871,COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O,0,0.67696095,1305 -44872,C/C(=N\NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1)c1ccncc1,0,0.13099904,19001 -44879,Cc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)s1,0,0.46121156,4277 -44885,CCN1CCCC1CNCc1cccc(OC)c1OCc1ccc(F)cc1,0,0.4627121,4255 -44893,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.35569593,6843 -44912,Cc1ccc(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1,0,0.4895945,3747 -44914,COc1cc2c(cc1OC)CN(C(=S)Nc1c(C)cccc1C)CC2,0,0.36360314,6620 -44931,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1,0,0.4668759,4166 -44963,COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.23458481,11872 -44976,O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1,0,0.63332814,1700 -45004,O=C1O/C(=C/c2ccccc2)c2ccccc21,0,0.65834993,1475 -45018,CCCCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.64088756,1630 -45036,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)cc1,0,0.456636,4368 -45048,O=C1CC(NNc2ccccc2)C(=O)N1c1ccccc1,0,0.3132106,8285 -45069,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br,0,0.069423616,22698 -45086,CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.30688182,8521 -45128,COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)c1,0,0.71049136,1020 -45129,CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(C)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1,1,0.9335467,45 -45133,CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.26375988,10413 -45136,Cc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1,0,0.62812585,1752 -45139,O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1,0,0.5456255,2849 -45160,Cc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1,0,0.4848365,3824 -45181,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCC(C(N)=O)CC3)nc12,0,0.5576978,2662 -45185,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1,1,0.7563227,671 -45197,O=C(N/N=C/C=C/c1ccc(Br)cc1)C(O)c1ccccc1,0,0.51519847,3305 -45203,Cc1cccc(Nc2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])c1,0,0.49753928,3597 -45209,CCCS(=O)(=O)Nc1c(OC)ccc2c1c(C(=O)OCC)c(C)n2C,0,0.23496066,11850 -45222,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1,0,0.5023788,3497 -45225,Cc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.74896425,712 -45246,CC(C)c1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.42564338,5010 -45255,CN(C)c1ccc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)cc1,0,0.5574325,2670 -45263,CCC(C)c1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.15572058,17174 -45264,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1,0,0.17698185,15629 -45286,CCC(C)n1c(O)c(C=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=S,0,0.33534837,7516 -45292,O=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccccc3)C(=O)C12,0,0.24375688,11392 -45325,Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c(C)c1,0,0.44172394,4680 -45351,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@@H]32)cc1,0,0.32045564,8059 -45357,Cn1c(=O)[nH]c2ccc([N+](=O)[O-])nc21,0,0.19332866,14436 -45367,O=C(Cc1ccccc1)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,0,0.38013744,6138 -45371,Cc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)cn1,0,0.54898113,2795 -45384,CCCCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(OC)cc1,0,0.19128866,14574 -45390,Cc1ccn(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1,0,0.23484471,11857 -45395,Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.56515193,2547 -45399,O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,0,0.608482,1984 -45404,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)no1,0,0.39465156,5757 -45464,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C,0,0.7148106,980 -45509,O=C(O)CSC(=S)N1CCCCC1,0,0.13549753,18680 -45524,O=C1CC(c2ccc(F)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21,0,0.69033927,1183 -45526,Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)OCC(C)C,0,0.37076864,6418 -45568,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1,0,0.5849745,2245 -45573,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1,0,0.15122229,17487 -45585,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.41441032,5273 -45612,CC1=CN2C(=N)/C(=C\c3cn(CCCOc4ccccc4)c4ccccc34)C(=O)N=C2S1,1,0.919518,75 -45647,CC(C)Oc1ccc(C(CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1,0,0.24829921,11152 -45655,CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.7685448,601 -45684,Cc1ccc(N=CC2=C(O)CC(c3cccc(Cl)c3)CC2=O)cc1,0,0.59236455,2153 -45688,CCc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.18639572,14907 -45691,CCOC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O,0,0.1342998,18761 -45693,COc1ccc(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)cc1,0,0.22089766,12652 -45694,O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)OCc1ccccc1,0,0.56643134,2527 -45703,CC(C)OP(=O)(OC(C)C)C(Nc1ccccn1)c1ccc(F)cc1,0,0.34647343,7154 -45712,CCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.3778197,6210 -45716,COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1OC,1,0.7726726,579 -45720,NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.19820094,14125 -45722,O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.50765574,3411 -45728,CC/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.1588005,16945 -45758,O=C(N/N=C/c1ccco1)c1cccs1,0,0.16674368,16379 -45772,COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2c(C)cccn2c1=O,0,0.8021513,446 -45776,Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.7425495,755 -45804,Cc1nc2c3cc(F)ccc3n(Cc3ccccc3)c2s1,0,0.79409367,477 -45807,COc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1,0,0.5792006,2335 -45816,COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1,0,0.8868504,145 -45837,CN(C)CCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.8527556,243 -45845,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.27714944,9796 -45863,NC(=[NH2+])SCc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.32637104,7835 -45870,COc1cccc(N2C(=O)CC(NNC(=O)c3cccs3)C2=O)c1,0,0.2035182,13787 -45896,CCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1,0,0.45943043,4318 -45920,COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1,0,0.6547426,1514 -45930,CCCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.44988567,4528 -45932,Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3cc(Br)ccc3s2)n1,1,0.91415787,84 -45965,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1,0,0.69561815,1139 -46004,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.5823078,2290 -46011,Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)c(C)c1,0,0.7803024,546 -46017,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2c(SC)nnc(C)c2=O)cc1,0,0.15684544,17092 -46027,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccccc2)cc1,0,0.24151845,11519 -46045,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1,0,0.4786809,3929 -46050,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC,0,0.14230023,18158 -46057,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.09582776,21369 -46059,CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.19947697,14051 -46075,CC(C)NCC(O)COc1ccc2c(c1)CCC2,0,0.23095386,12070 -46076,COc1ccc(OCC(=O)OCCNC(=O)c2cccnc2)cc1,0,0.16497421,16494 -46078,CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1,0,0.2795159,9692 -46083,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1,0,0.36020207,6729 -46085,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.73886436,782 -46088,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.78488773,519 -46094,COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21,0,0.27547938,9884 -46097,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1,0,0.48361328,3838 -46115,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.21703298,12921 -46126,CCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.33115295,7669 -46136,CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1,0,0.59053385,2169 -46154,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,0,0.5321558,3033 -46184,CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2)c1=O,0,0.29913682,8852 -46194,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1,0,0.70786643,1039 -46200,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1,0,0.16849422,16236 -46224,CCNc1nc(NCC)n2c(SC(C)C(=O)c3ccc(C)cc3)nnc2n1,0,0.21378559,13122 -46237,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CC)o3)cc2)CC1,0,0.15973197,16882 -46255,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC,0,0.1797803,15415 -46262,COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.57629687,2377 -46283,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2nc3c(cc12)CCCC3,0,0.78296685,530 -46304,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.48938912,3749 -46311,CC(=O)Nc1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1,0,0.15709543,17073 -46323,CCN1CCN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.3237954,7923 -46325,COCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.21453832,13076 -46326,CCOc1ccc(NC(=O)CC(c2ccccc2)c2ccc(F)cc2)cc1,0,0.5477612,2808 -46340,CCOC(=O)Cn1c(=NC(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21,1,0.5683483,2494 -46343,Cc1cccc(NC(=S)NCC(c2cccnc2)N(C)C)c1,0,0.20460956,13710 -46353,Cc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F,0,0.42275435,5083 -46356,CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.12698722,19309 -46361,CCOC(=O)Cn1c(=NC(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21,0,0.35736603,6808 -46369,Cc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1,0,0.22597277,12370 -46373,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(OC)cc(OC)c1,0,0.72434616,906 -46395,Cc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.5735867,2417 -46422,CC(=O)Nc1ccc(OCC(O)CN2C(C)CCCC2C)cc1,0,0.14981863,17591 -46462,CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C,1,0.86564106,194 -46465,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1,0,0.4991453,3559 -46466,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cccc(C)c1C,0,0.6456215,1591 -46469,CCS(=O)(=O)Nc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1,0,0.57357574,2418 -46472,COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC,0,0.6825889,1253 -46477,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)s1,0,0.27703357,9798 -46504,COC(=O)c1ccc(NC(=O)CSC2=NCCN2)cc1,1,0.10669058,20699 -46551,Cc1ccccc1NC(=O)CSC1=NCCN1,0,0.116538435,20046 -46556,COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,1,0.6977683,1121 -46558,O=C(Nc1cccc(F)c1)c1ccc(CSc2ccccc2)o1,0,0.56793004,2502 -46574,COC(=O)Cn1c(=NC(=O)c2ccc(Cl)s2)sc2cc(C)ccc21,0,0.60891247,1980 -46578,COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1OC,0,0.16883722,16206 -46585,CCCCC/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.33901754,7406 -46595,COc1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1,0,0.8749666,168 -46633,COc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.20295765,13838 -46660,CCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.114929795,20168 -46691,CCC1SC(CC)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.10968656,20517 -46693,OCCN(CC(O)COc1ccccc1)CC(O)Cn1ccc2ccccc21,0,0.47768444,3947 -46714,CCS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)c1,1,0.8827132,152 -46727,O=C(NCC1CCCO1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.21615854,12979 -46745,CCNC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.27627409,9844 -46749,O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(c2cccs2)CCOCC1,0,0.23385367,11909 -46756,O=C(NCC1CCCO1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.18809685,14791 -46786,O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21,0,0.25482053,10823 -46813,COC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1,0,0.723949,907 -46821,C=CCNC(=S)NNC(=O)c1cccc(Br)c1,0,0.15077634,17525 -46865,Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.8268279,335 -46866,CCCONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.13976757,18357 -46871,CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.8573711,221 -46890,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1,0,0.12603885,19367 -46896,Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1,0,0.37435317,6309 -46927,Cc1ccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.5268319,3109 -46930,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.27781203,9759 -46939,CCOc1ccc(-n2cc(-c3ccccc3)c3c(SC(C)C(=O)OC)ncnc32)cc1,0,0.7728493,577 -46941,S=C(Nc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.110032044,20497 -46970,Cc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.32919404,7742 -46980,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1,0,0.48729172,3784 -46990,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1,0,0.7247831,905 -47005,COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1,0,0.7543516,679 -47017,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(F)cc1,0,0.7398616,772 -47021,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2F)c2ccc(F)cc12,0,0.6565812,1495 -47049,C=CCNC(=S)NNC(=O)c1ccc(Br)cc1,0,0.13496485,18717 -47052,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.17618132,15688 -47067,CCC(CC)C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.56223774,2586 -47072,CS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.26511288,10349 -47087,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2cccc(C)c2C)CC1,1,0.7795006,551 -47119,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cl)cc1,0,0.21393585,13115 -47126,CCc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.3076825,8480 -47127,Cc1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.321504,8014 -47172,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.14434013,17995 -47183,CCOc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.34524795,7193 -47202,Cc1ccc(C)c(NC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.29801083,8894 -47215,O=C(C(Sc1ccccc1)c1ccc(Br)cc1)N1CCOCC1,0,0.2033387,13798 -47223,COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C)cc1[N+](=O)[O-],0,0.2652206,10340 -47224,COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-],0,0.23074025,12086 -47241,CNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C,0,0.19563942,14275 -47277,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nc2ccccc2s1,0,0.2595657,10599 -47278,CC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.123310946,19559 -47292,CCc1ccc(OCC(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1,0,0.5635093,2573 -47309,Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1,0,0.54470617,2860 -47352,C=C(C)CNC(=S)N/N=C(\C)c1ccc(OC)cc1,0,0.28558227,9420 -47367,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1,0,0.1424578,18145 -47371,N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.0587989,23016 -47387,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccccc1,0,0.3990687,5644 -47388,COc1ccccc1N1CCN(CC(=O)NC(=O)NCc2ccco2)CC1,0,0.16295716,16649 -47397,COCCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.6624402,1441 -47461,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,0,0.70376045,1078 -47473,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)c1C,0,0.15357159,17313 -47478,CCOc1ccccc1NC(=O)Cc1c(F)cccc1Cl,0,0.39341158,5779 -47483,Cc1cnc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.08287962,22075 -47488,CNC(=S)N/N=C/c1cc(Br)cc(Br)c1O,1,0.59478825,2129 -47499,CCOc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.15864414,16956 -47506,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(C)n1,0,0.1437016,18039 -47517,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.16738635,16329 -47522,O=C(OCC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1,0,0.1797807,15414 -47552,Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.51780725,3252 -47557,Cc1ccccc1/C(N)=N/O,0,0.21104614,13301 -47558,COCCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.43819797,4748 -47589,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.4804463,3896 -47638,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1,0,0.4347083,4823 -47642,COc1ccc(CCNC(=O)CSCc2ccc(Cl)cc2)cc1OC,0,0.30535775,8578 -47697,O=C(CO/N=C/c1ccccc1OC(F)F)N1CCc2ccccc21,0,0.4443937,4636 -47698,COc1ccccc1CNC(=O)c1ccc(-c2ccccc2)cc1,0,0.37302878,6353 -47702,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cc(C)ccc1C)c1ccccc1,0,0.668391,1383 -47703,CCc1ccccc1NCC(=O)Nc1ccccc1C(=O)OC,0,0.20795664,13492 -47708,Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,0,0.40327767,5536 -47711,CC(N)c1ccc(Cl)cc1Cl,0,0.32677191,7821 -47745,COCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(N)=O)c1C,0,0.47324893,4033 -47784,Cc1cc(C)c2nc(SCC(=O)NCCN3C(=O)CSC3=O)cc(C)c2c1,0,0.2179043,12860 -47791,Cc1cc(C)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c(C)c1,0,0.5267235,3111 -47795,O=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1,0,0.22139417,12628 -47807,CCCCNC(=S)Nc1cccc2cnccc12,0,0.2067134,13575 -47825,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1Br,0,0.23723987,11741 -47872,Cc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.5534476,2732 -47881,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)Cl)cc1F,0,0.118723564,19888 -47886,N#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1,0,0.55281365,2738 -47890,Cc1cccc2sc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)nc12,0,0.40408486,5516 -47907,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1,0,0.28837776,9299 -47917,CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.29899937,8857 -47920,CCOc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.14950638,17617 -47926,CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.13327579,18855 -47992,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.39550743,5744 -48002,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1,0,0.083660275,22040 -48015,O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCCCC1,0,0.19502875,14318 -48032,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(Cl)nc1,0,0.56939536,2479 -48050,CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12,0,0.19985694,14028 -48051,COc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl,0,0.13754913,18528 -48058,CCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12,1,0.88909984,141 -48080,CC(OC(=O)c1cccnc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.11247832,20347 -48081,CCNC(=S)N/N=C/c1cc(C)ccc1C,0,0.3204956,8058 -48086,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.36196774,6672 -48099,CC(C)(C)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.17949422,15433 -48118,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.5639811,2562 -48134,CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1,0,0.55375755,2728 -48143,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.6954846,1143 -48160,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(Cl)cc1,0,0.569508,2475 -48163,Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.3305444,7689 -48186,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc(OC)cc2)c1C,0,0.22709845,12299 -48195,Cc1cccc(Nc2nnc(SCc3cn4ccccc4n3)s2)c1,0,0.5385169,2950 -48202,COc1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.26072747,10551 -48203,CCC1CCCCN1CC(=O)c1ccc(OC(F)F)cc1,0,0.2840402,9504 -48218,CCC(/C=N/NC(=O)C1COc2ccccc2O1)CC,0,0.3354055,7513 -48224,Cc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1S(=O)(=O)N(C)C,0,0.10930417,20541 -48237,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl,0,0.08502377,21966 -48245,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1,0,0.64200133,1621 -48251,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.2626472,10472 -48253,O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NCc1ccco1,0,0.18419456,15083 -48293,O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1)c1cccs1,0,0.32536232,7873 -48294,COc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1,0,0.68793017,1210 -48302,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C,0,0.6043927,2036 -48319,CCOc1ccccc1OCCCC(=O)NC1CCCc2ccccc21,0,0.29192156,9146 -48331,Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1F,0,0.53236055,3027 -48338,CCOc1ncccc1C(=O)NCc1cccc(OC)c1,0,0.19309768,14454 -48412,CC(C)n1c(=O)c(C=Nc2ccc(F)cc2)c(O)n(Cc2ccco2)c1=O,0,0.4794618,3912 -48419,COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1,1,0.5108078,3365 -48431,COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1,0,0.47196513,4062 -48451,O=C(N/N=C/c1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.6026846,2053 -48457,CCCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1,1,0.5837013,2264 -48489,CCn1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.5998027,2077 -48507,O=C(O)CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.28757372,9333 -48541,O=C(N/N=C/c1ccccc1O)/C(=C/c1ccccc1)CCO,0,0.51277333,3339 -48548,O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1,0,0.3366717,7479 -48560,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.42525262,5020 -48564,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.5681427,2499 -48611,Cn1cc(C(=O)N/N=C/c2cccs2)c2ccccc21,0,0.42110628,5119 -48622,Cc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.15674968,17102 -48628,Cc1cccc(-c2nc(CSc3nc4c(c(=O)[nH]3)CCC4)c(C)o2)c1,0,0.29414922,9049 -48629,Cc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)CCC3)c(C)o1,0,0.3895046,5890 -48732,Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)c1,0,0.2841383,9501 -48744,CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1,0,0.4746955,4006 -48772,CCOC(=O)Cn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.16147436,16756 -48782,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(F)cc1,0,0.35759592,6804 -48785,CCCCN(C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(NC(C)=O)ccc3n2C)cc1,0,0.5286174,3085 -48790,COc1ccc2c(c1)c(=O)c(C(=O)O)c(-c1ccc3c(c1)OCO3)n2C,0,0.1760793,15702 -48796,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1,0,0.34127283,7326 -48809,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1Br,0,0.22087853,12654 -48814,C=CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.26593336,10301 -48818,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1C,0,0.2844114,9483 -48828,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c1C,0,0.12873174,19187 -48841,CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)O,0,0.73352164,819 -48850,COC(=O)c1sc(C(=O)OC)c(C(=O)OC)c1C(=O)OC,0,0.24934568,11086 -48897,CC1(C)SC(=Nc2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O,0,0.42856273,4963 -48906,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCS(=O)(=O)C3)C2)cc1,0,0.09047201,21680 -48911,CCCCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.17267112,15944 -48912,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1,0,0.1332936,18853 -48913,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(F)cc1,0,0.35485497,6871 -48915,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1,0,0.291594,9159 -48944,O=C(CN1CCCCC1)c1ccccc1Cl,0,0.38408387,6019 -48962,CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08411855,22005 -48975,COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1,0,0.19514294,14312 -48978,COc1ccc(Cn2c(O)c(C=Nc3ccc(C)cc3)c3ccccc3c2=O)cc1,0,0.8529686,240 -48979,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(F)c2)C(C)C)c1,0,0.081051655,22176 -48989,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,0,0.17100944,16045 -48996,COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1,0,0.13036822,19051 -49022,Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1ccc(N(C)C)cc1,0,0.8034559,437 -49024,CC(Cc1cccs1)NC(=S)Nc1ccc(Cl)cc1,1,0.34140062,7321 -49035,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C,0,0.5713054,2447 -49043,CNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1,0,0.502973,3488 -49049,CCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.1423715,18153 -49051,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.099793054,21112 -49061,Cc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2642308,10393 -49068,Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.070693456,22648 -49072,Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c([N+](=O)[O-])n1,0,0.2566635,10733 -49075,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC,0,0.18555401,14966 -49076,CC(C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.27795622,9751 -49092,Cc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)o1,0,0.10428344,20841 -49103,COc1cccc(/C=N/NC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1,0,0.23241483,11979 -49107,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1,0,0.55007035,2779 -49140,COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.6334653,1696 -49141,COc1cccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O,0,0.24828392,11153 -49144,O=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.6482388,1565 -49151,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.26870924,10182 -49161,C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)NCCO,0,0.14402997,18016 -49187,Nc1nnc(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)s1,0,0.42053136,5132 -49191,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1C,0,0.31234264,8328 -49237,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl,1,0.8422202,286 -49254,COc1cccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c1,0,0.5711289,2450 -49272,Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1C,0,0.54822105,2805 -49273,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)c1,0,0.4943173,3649 -49275,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.46829292,4135 -49285,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1,0,0.28169677,9604 -49297,CCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.19548357,14287 -49298,C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.29135376,9169 -49324,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.10244738,20940 -49329,O=c1oc2ccccc2cc1-c1csc(Nc2nc3c(F)cccc3s2)n1,1,0.8930639,126 -49331,NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)sc2c1CCCCC2,0,0.8676407,186 -49347,CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1,1,0.90092593,102 -49354,Cc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C,0,0.29305807,9102 -49373,Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)no1,0,0.10396202,20858 -49379,O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCc1ccccc1,0,0.1562416,17129 -49423,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2F)c1,0,0.18616763,14924 -49428,COCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12,0,0.36121508,6697 -49430,Cc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1,0,0.5559828,2693 -49436,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1C,0,0.15037788,17553 -49470,O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2Cl)s1,0,0.7336239,817 -49481,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)c(Br)c1,0,0.10180259,20983 -49525,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1O,0,0.47248754,4052 -49530,CCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1C,0,0.679648,1278 -49546,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c[nH]c2ccccc12,0,0.85240793,246 -49554,Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,0,0.30690053,8520 -49601,CCn1cc(CNC(=O)/C=C/c2cnn(C)c2)c(C)n1,0,0.054054193,23133 -49628,Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1,0,0.7308069,845 -49629,CCC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21,0,0.70398605,1075 -49639,Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1,0,0.21928129,12763 -49645,CSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.5691993,2482 -49652,C#CCn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.76039976,643 -49683,CC(/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.3125877,8317 -49711,CCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,0,0.58582634,2236 -49717,CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1,0,0.37974635,6152 -49731,Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)no1,0,0.0951838,21415 -49747,Cc1ccc2nc(NC(=O)CSc3nncc(=O)n3N)sc2c1,0,0.2881551,9309 -49749,O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)SC2C1,0,0.2692206,10157 -49783,O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccccc1)CCO,0,0.3711264,6411 -49798,Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/NC(=O)c2ccccc2[O-])c1,0,0.4263445,4999 -49805,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2C)oc1C,0,0.6294735,1740 -49856,O=c1oc2ccccc2cc1-c1ccc(O)cc1,0,0.6955521,1141 -49857,O=C1/C(=C/c2ccc(O)cc2)CCc2ccc([N+](=O)[O-])cc21,0,0.7591993,654 -49869,O=C(NCC1CCCO1)c1ccc(COc2ccccc2Br)cc1,0,0.25696126,10722 -49878,O=C(O)CCC(=O)NNc1ccccc1[N+](=O)[O-],0,0.08824896,21804 -49895,NC(=S)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.27179027,10061 -49899,C#CCn1c(=NC(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21,0,0.6728791,1340 -49927,CC(C)(O)C(=O)NN(Cc1ccccc1)c1ccccc1,0,0.25401512,10869 -49943,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.1370908,18570 -49945,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2ccc(F)cc12,0,0.5909269,2166 -49950,O=C(c1cc2ccccc2oc1=O)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.38869,5914 -49961,O=C(NNc1nc2ccc(Cl)cc2s1)c1cc(-c2cccs2)nc2ccccc12,1,0.9518143,16 -49972,COc1ccc(S(=O)(=O)N2CCSC2)cc1C,0,0.21401939,13112 -49984,COc1cccc(-c2nn[nH]n2)c1O,0,0.14057805,18302 -49990,CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1,1,0.75423205,681 -49995,CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1,0,0.33508074,7527 -49996,COc1cc2c(c(OC)c1OC)CC(=O)N(C)CC2,0,0.49430868,3650 -50019,COc1ccc(C)cc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1,1,0.8832393,150 -50052,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1cccc(C#N)c1,0,0.19696847,14195 -50076,COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1OC,1,0.42437616,5040 -50077,COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1,0,0.30062276,8781 -50100,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21,0,0.79060996,495 -50124,CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C)cc1,0,0.16079721,16807 -50136,O=C(Nc1ccccc1)c1ccccc1N=Cc1ccccc1O,0,0.70522165,1064 -50152,O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O,0,0.48058778,3893 -50169,COc1ccc(N2C(=O)C(O)C2c2ccc(C)cc2)cc1,0,0.4316807,4892 -50174,CC(=O)Nc1ccc(N2N=C(C)C(N=Nc3ccccc3)C2=O)cc1,0,0.28091162,9643 -50181,Nc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1,0,0.40773603,5423 -50184,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.12531,19412 -50187,COc1ccc(C(=O)COC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1,0,0.11465742,20189 -50197,COc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)cc1,0,0.118645705,19893 -50215,Cc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)c1,1,0.5974741,2102 -50220,NC(=O)N/N=C/c1c(F)cccc1F,0,0.154714,17238 -50226,O=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl,0,0.3226353,7970 -50230,CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.89285517,127 -50234,O=C(Cc1ccccc1F)Nc1ccc(SC(F)F)cc1,0,0.36227694,6661 -50251,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.30242193,8712 -50272,CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1,0,0.090999074,21639 -50292,COc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)[nH]c2c1,0,0.5947776,2130 -50294,S=C(NCc1ccc(Cl)cc1)NC1CCCCC1,0,0.32372463,7925 -50338,Cc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c([N+](=O)[O-])c1,0,0.105713464,20750 -50339,CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14899006,17653 -50372,O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.7278369,875 -50377,CC(C)(C)NC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.43091178,4908 -50384,FC(F)(F)c1cnc(NNC(=S)Nc2ccc(Cl)cc2)c(Cl)c1,1,0.66631526,1406 -50386,O=C(COC(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1,0,0.262847,10459 -50400,CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1,0,0.27392864,9965 -50417,CCOc1ccc(NC(=S)NN(C)C(=S)Nc2ccc(OCC)cc2)cc1,0,0.34318438,7263 -50419,Cc1cccc(C)c1NC(=S)NCCCN1CCCC1=O,0,0.09539651,21401 -50430,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.60971224,1968 -50441,Cc1c(Cl)cccc1NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,0,0.20961936,13376 -50458,CN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.3224909,7979 -50469,CC(=O)NCCNc1ccc([N+](=O)[O-])cn1,0,0.1372096,18558 -50487,O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.8311988,315 -50520,C=CCOc1ccc(C(=O)CC)cc1OC,0,0.26729214,10232 -50526,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC,0,0.14796951,17725 -50533,Cc1ccccc1NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.10113055,21030 -50552,COc1ccc(NC(=S)NC2CCS(=O)(=O)C2)cc1,0,0.13237287,18916 -50585,CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1,0,0.5376556,2955 -50589,O=C(CCCc1ccccc1)NCc1ccc(F)cc1,0,0.23935091,11640 -50595,CN(C)CCCNC(=O)COc1ccc(Br)cc1Cl,0,0.13711247,18568 -50599,COc1cc(C)ccc1OCCCCOc1ccccc1C(C)=O,0,0.4001849,5618 -50607,Cc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.14283666,18110 -50610,Cc1ccccc1C(=O)NCCSCc1ccccc1,0,0.22037876,12683 -50627,COC(=O)c1ccccc1OCCOCCOc1cccc2cccnc12,0,0.4787034,3928 -50640,FC(F)(F)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.21862577,12817 -50642,CCOC(=O)N1CCN(CC(O)COc2cc(C)ccc2C(C)C)CC1,0,0.15882553,16943 -50646,COc1cccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC,0,0.25464505,10834 -50655,CN(C)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.26625243,10283 -50667,Cc1[nH]c2ccccc2c1N=Nc1cccc(C(=O)O)c1,0,0.5458094,2845 -50680,CC(C)Oc1ccc(C(=O)NC(=S)N2CCOCC2)cc1,0,0.10855936,20589 -50695,CCOC(=O)N1CCC(=NNC(=O)c2ccccc2F)CC1,0,0.13568306,18667 -50702,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)cc1,0,0.26614243,10287 -50741,O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1,0,0.40205917,5563 -50744,CC(NC(=S)Nc1ccc(OC(F)F)cc1OC(F)F)C(C)(C)C,0,0.15123117,17485 -50745,O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccccc1,0,0.27190417,10054 -50747,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3F)ccc21,0,0.76934546,597 -50749,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1,0,0.57083243,2454 -50757,CCOc1ccc(Cl)cc1CSc1ncn[nH]1,0,0.277382,9780 -50782,Cc1nn(-c2ccccc2)c(N)c1Sc1cccc([N+](=O)[O-])c1,0,0.61449265,1911 -50801,COc1ccc(OCc2cccc(C(=O)NN)c2)cc1,0,0.2751002,9903 -50829,COC(=O)c1ccc(CNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.090263784,21692 -50831,N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.43925586,4729 -50846,O=C(CSc1nnc2n1CCCN2)c1ccc(Cl)cc1,0,0.22796409,12245 -50858,Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)ccc1[N+](=O)[O-],0,0.3057561,8567 -50883,COc1nc(OC)nc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.41846007,5177 -50902,COc1ccccc1/C=N/NC(=O)c1csc(C)c1C,0,0.5627717,2580 -50904,CC(=O)OCC#CCSc1nc2ccccc2n1C,0,0.21867666,12814 -50928,CC(=O)Nc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.16222534,16706 -50929,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCC1=CCCCC1,0,0.052461606,23173 -50955,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,0,0.4135533,5291 -50960,CCOc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1,0,0.7986511,457 -50961,CC1(C(=O)Nc2nncs2)CC1(Br)Br,0,0.17867044,15505 -50964,C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1,0,0.19002491,14650 -50988,COc1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.32640663,7834 -51007,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl,0,0.33853427,7418 -51010,C=CCOc1c(Br)cc(/C=N/O)cc1OCC,0,0.6824746,1254 -51014,CC(C)(C)SCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.19099157,14595 -51016,COCCNC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.23214342,11994 -51029,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccccc1Cl,0,0.076828584,22384 -51036,CCN(CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C,0,0.39044145,5865 -51041,CCC(=O)NC(=S)Nc1ccc(NC(=O)CC)cc1,0,0.13749501,18530 -51042,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(C)c2)cc1,0,0.18803366,14796 -51051,CCOC(=O)N1CCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)CC1,0,0.27652693,9829 -51070,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(F)cc1F,0,0.118356586,19919 -51098,CCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.29390922,9061 -51109,CC(C)=C1SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O,0,0.41419646,5279 -51135,CCOC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.22280145,12545 -51139,COc1cccc(C(=O)N2CCC(N3CC(C)OC(C)C3)CC2)c1,0,0.15580592,17164 -51165,COCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.11317873,20299 -51170,CC(=O)c1c(OC(=O)c2ccccc2Br)ccc2c(C)cc(=O)oc12,0,0.49865443,3574 -51182,Cc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-],0,0.11547929,20130 -51200,COCCNC(=O)CCCC(=O)NCCOC,0,0.07027736,22669 -51213,COC(=O)COc1ccccc1/C=C1/NC(=O)NC1=O,0,0.43886253,4734 -51232,COc1ccccc1OCC(=O)NCCSCc1ccc(Cl)cc1,0,0.23659104,11777 -51234,Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1,1,0.76865184,600 -51264,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.24784891,11181 -51284,CC(NC(=O)CSCc1ccccc1Br)c1ccccc1,0,0.240962,11557 -51287,CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1,0,0.19449463,14351 -51293,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.13960157,18371 -51313,Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1,0,0.12928401,19139 -51317,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1,0,0.12430973,19485 -51348,Cc1c(C=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1,0,0.7631211,630 -51362,CCOc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.29346725,9085 -51369,C=CCNC(=S)N(CC=C)C1CCS(=O)(=O)C1,0,0.08817561,21810 -51388,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2,0,0.14787292,17735 -51393,C/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C,0,0.18611765,14928 -51395,C=CCOc1ccc2c(CC)cc(=O)oc2c1C,0,0.31497413,8231 -51397,CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.17661361,15660 -51410,CCOC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.09644806,21347 -51435,CCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.12306555,19581 -51442,CCCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1,0,0.22461483,12451 -51455,CC(C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.28945908,9250 -51462,COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.2660316,10294 -51463,CCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.24475507,11335 -51475,COc1ccc(CCCC(=O)Nc2ccc(F)cc2)cc1,0,0.2701445,10122 -51478,O=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1,0,0.26984465,10137 -51502,COC(=O)[C@@H]1C(c2c(OC)cc(OC)cc2OC)=NO[C@H]1C(=O)OC,0,0.25307345,10906 -51531,CC(CCc1ccccc1)NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.14041808,18317 -51553,COc1ccccc1N1CCN(C(=O)COc2cc(C)ccc2C)CC1,0,0.3741806,6314 -51557,COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2,0,0.48806408,3771 -51566,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1,0,0.2966388,8943 -51597,CCCCN(C)C(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.36117062,6698 -51601,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nccs1,0,0.16440076,16543 -51620,Cc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccccc2)c1=O,0,0.486919,3788 -51622,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C(C)(C)C)C2,1,0.6036457,2044 -51641,Cc1ccccc1C(O)c1cccnc1,0,0.24257606,11452 -51650,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.2749258,9913 -51658,CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.31487453,8234 -51682,CC(CN(C)Cc1ccccc1)OC(=O)c1ccccc1F,0,0.29981115,8817 -51691,Cc1cccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1,0,0.3991159,5642 -51692,COC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1,0,0.17944418,15438 -51710,Cc1c(C)c2ccc3c(c2oc1=O)CC(C)O3,0,0.42692167,4986 -51736,COc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1,0,0.4213874,5114 -51746,COc1cc(CNC(C)(C)CO)ccc1OCC(=O)NC(C)(C)C,0,0.20709422,13545 -51747,Cc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1,0,0.37920454,6164 -51750,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1,0,0.36536863,6563 -51770,CCCCn1c(N)c(NCCC)c(=O)[nH]c1=O,0,0.13865046,18437 -51771,COCCNC(=S)N/N=C(\C)c1cc2ccccc2o1,0,0.25066614,11033 -51773,CCN(CC)c1ccc(/C=N/OC(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.7430235,750 -51787,NC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.252271,10946 -51793,Cc1ccnc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1,0,0.111997925,20379 -51830,CC(=O)Nc1ccccc1OC(C)C(=O)NC(C)c1ccc(F)cc1,0,0.23547424,11828 -51842,CCOC(=O)c1cccnc1NC(=O)c1ccccc1,0,0.21321021,13162 -51877,COc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.14538412,17924 -51894,CCN(C(=S)NC(=O)CCc1ccccc1)c1ccccc1,0,0.2824283,9569 -51895,NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,1,0.16102213,16797 -51912,CCOc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1,0,0.45554352,4398 -51933,CC[n+]1c(-c2ccccc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.39529178,5747 -51946,CC(=O)Nc1ccc(NC(C)=C(C#N)C#N)cc1,0,0.20931005,13399 -51971,CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1,1,0.92081845,71 -52010,CC(C)(C)C(=O)n1nc(-c2ccccc2)oc1=O,0,0.14942455,17626 -52040,Cc1ccc(NC2=NCCCS2)c(C)c1C,0,0.22589867,12375 -52070,CSCCCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.08235079,22104 -52087,COc1cc(NC(=S)N2CCCC(CO)C2)c(OC)cc1Cl,0,0.24132256,11533 -52089,CCN1/C(=C2/SC(=S)N(C)C2=O)C=Cc2cc(C)ccc21,0,0.5367339,2964 -52105,O=C(N/N=C1/CCSC1)c1cccc([N+](=O)[O-])c1,0,0.18814968,14785 -52173,N#Cc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.24166103,11511 -52203,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1OC,0,0.11639673,20064 -52234,O=C(COc1ccccc1F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.21644814,12956 -52249,Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1,1,0.94819415,24 -52266,C/C(=N\NC(=O)COc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,0,0.37743896,6223 -52270,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.21278389,13187 -52273,Cc1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.13280968,18894 -52291,Cc1nc(NC(=O)C2CC2)sc1C,0,0.26594228,10297 -52301,Cc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1,0,0.79038066,496 -52321,Cc1cccc(OCC(=O)N/N=C/CC(C)c2ccccc2)c1C,0,0.36190638,6674 -52324,COc1cc2oc(=O)cc(C)c2c(OC)c1OC,0,0.47093716,4075 -52360,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,1,0.9294788,52 -52377,COc1ccc2ccc(=O)oc2c1C(=O)C=C(C)C,0,0.52284575,3174 -52387,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,0,0.6204518,1835 -52393,COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2,1,0.48112386,3880 -52402,CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,0,0.8530357,239 -52405,COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1O,0,0.42466044,5030 -52457,CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,1,0.8904169,138 -52512,Cc1c(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccn2c1CCC#N,0,0.7382239,786 -52529,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1,0,0.572724,2428 -52537,CC1Cc2ccccc2N1CC(=O)NCc1ccccc1Cl,0,0.2585282,10654 -52563,CC(C)NC(=S)N1CCN(c2ncccn2)CC1,0,0.16750754,16319 -52565,CCNC(=O)NC(=O)CSc1ccccc1F,0,0.16832203,16247 -52588,COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.19031262,14637 -52600,CCc1cc2c(SCC(=O)Nc3ccc(Cl)cn3)ncnc2s1,0,0.69182307,1172 -52605,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc(C)c1C,0,0.42699888,4983 -52614,O=C(/C(Br)=C/Nc1cc(Cl)ccc1Cl)C(F)(F)F,0,0.45525596,4407 -52637,CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1NCc1ccccc1,0,0.82778496,327 -52647,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.5669126,2520 -52649,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccnc2)cc1,0,0.053737473,23138 -52656,Nc1ccccc1C(=O)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.3201929,8064 -52677,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(C)C2)cc1OC,0,0.16045792,16839 -52693,Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C(=O)O)c1C,0,0.58105135,2314 -52699,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2c(C)cccc12,0,0.4767299,3970 -52739,COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1,0,0.3237474,7924 -52748,O=C(COC(=O)C1CCC(=O)N1)Nc1cc(Cl)ccc1Cl,0,0.055541385,23104 -52749,O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2F)CC1,0,0.46442932,4218 -52783,CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CC/C2=C/c1ccccc1,0,0.7845789,522 -52796,CCCCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.18388745,15109 -52803,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccccc1,0,0.06922098,22705 -52808,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.07021841,22672 -52820,Cc1cccc(C(C)C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.17427982,15819 -52831,CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,0,0.34112102,7336 -52856,COc1ccc(CCNC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1,0,0.21362205,13136 -52889,CCOc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.5715611,2442 -52892,CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1cccs1,0,0.39275542,5796 -52896,Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1,0,0.32171467,8003 -52898,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(Cl)cc1Cl,0,0.1789057,15483 -52899,NC(=O)NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.04361246,23310 -52917,COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,0,0.13102147,19000 -52921,O=C(Nc1nc2ccc(F)cc2s1)C1=NN(c2ccccc2)C(=O)CC1,0,0.40237242,5558 -52929,CCOc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.694105,1160 -52933,CNCc1cn2cc(Cl)ccc2n1,0,0.23932701,11641 -52945,Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1Cl,0,0.655735,1503 -52949,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(F)cc3)cccc2c1=O,0,0.4294507,4938 -52950,Cc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1,0,0.5992346,2087 -52964,Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.28568393,9414 -52970,Cc1c(Cl)cnc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1Cl,0,0.09129185,21623 -52987,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2C#N)ccc1Cl,0,0.69529235,1146 -52997,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.09520155,21414 -53005,COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C,0,0.44554386,4613 -53048,CCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1,0,0.4229831,5079 -53082,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1,0,0.6510817,1543 -53083,Cc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.087372966,21846 -53099,Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccco2)CC1,0,0.4067992,5443 -53107,Cc1ccccc1-n1nc(CSc2nc3ccccc3[nH]2)c(-c2ccccc2)c1N,0,0.7183678,952 -53116,Cc1cccc(N2CCN(CC(O)COCc3cccs3)CC2)c1C,0,0.3765039,6249 -53120,COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.34288108,7273 -53124,O=C(COC(=O)/C=C/c1ccccc1Cl)NCCc1ccc(Cl)cc1Cl,0,0.17839372,15527 -53125,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.2427435,11445 -53147,CN(C)P(=O)(CCl)Nc1ccccc1,0,0.36304125,6639 -53176,COc1cc2c(cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1)oc1ccccc12,0,0.40410507,5515 -53178,Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)cc2)n1,0,0.19238822,14510 -53194,Cc1cccc(C)c1N=C1NN=C(c2ccccc2F)CS1,0,0.771727,583 -53199,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(C)c2ccccc2)C(C)C)c1,0,0.103000686,20916 -53221,Cc1cccc(NC(=S)N(c2ccccc2)C(C)C)c1C,0,0.39103523,5846 -53231,COc1ccc(NC(=O)COC(=O)C2CCCCC2)c([N+](=O)[O-])c1,0,0.07205843,22584 -53235,COc1ccc(C(=O)NC(=S)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.18170173,15270 -53241,Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cccc(C)c2C)cc1,0,0.58056915,2321 -53259,CC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1,0,0.27781218,9758 -53341,CC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.23430978,11882 -53382,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)CC(=O)Nc1ccccc1,0,0.20838802,13462 -53405,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2cccs2)o1)c1ccccc1,0,0.65741855,1489 -53452,CCOc1ccccc1N(C(=O)Nc1ccc(Cl)cc1)C1=NCCS1,0,0.5462608,2834 -53453,Cc1ccc(-n2nc(C)c(C3(O)C(=O)N(C)c4ccccc43)c2N)cc1,0,0.4463269,4603 -53454,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.39038846,5868 -53455,Cc1cc(C)nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1,0,0.38339502,6037 -53460,CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,0,0.6494086,1555 -53487,COc1cc2c(cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)oc1ccccc12,0,0.8591036,215 -53495,N#C/C(=C\c1cc2ccccc2nc1N1CCCCC1)C(N)=O,0,0.7121293,1006 -53521,Nc1[nH+]c(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.4440414,4640 -53524,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1OC,0,0.31373945,8265 -53561,COc1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1,1,0.9472721,26 -53614,CCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1,0,0.08659323,21883 -53618,CCCCNC(=S)N(C)/N=C/c1ccc2c(c1)OCO2,0,0.24163891,11512 -53620,O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.24494918,11323 -53659,Cc1[nH]c2ccccc2c1C1=NNC(=Nc2ccc(F)cc2)SC1,1,0.8499557,252 -53728,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl,0,0.08532312,21950 -53743,COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)c(OC)c2)c1,0,0.16748697,16320 -53755,COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2cc(C)ccc2C)c1,0,0.2952713,9003 -53762,CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.72061926,926 -53773,Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(C)c1,0,0.2651911,10342 -53788,COC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.30684504,8525 -53793,O=C(/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2,1,0.94842786,23 -53818,CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C,0,0.50170773,3509 -53829,COc1ccc(C)cc1N(C(=O)c1cccc(F)c1)c1nc2ccccc2s1,0,0.8653839,197 -53851,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1,0,0.10339136,20897 -53889,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1F,0,0.35833645,6780 -53896,COc1cc(CC(=O)NNC(=O)c2cc(C)oc2C)cc(OC)c1OC,0,0.3349627,7534 -53925,O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NCC(F)(F)F,0,0.4823898,3855 -53928,NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.09895598,21173 -53935,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N(C(C)C)C(C)C)cc1Cl,0,0.3802382,6134 -53937,CCC(C)NC(=O)COc1ccccc1[N+](=O)[O-],0,0.098440714,21214 -53945,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Cl)cc1Cl,0,0.3178342,8145 -53967,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1F,0,0.2983459,8877 -53969,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.32770053,7794 -53984,CC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F,1,0.7473201,724 -54009,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1,0,0.5401301,2931 -54015,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1,0,0.2934017,9090 -54033,CSCc1ccc(C(=O)NCc2ccc(C)cc2)cc1,0,0.16189039,16728 -54052,Cn1c(N)c(C(=O)COC(=O)CSc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.1396118,18370 -54070,COc1ccccc1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.18853259,14760 -54071,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccccc2Cl)n(C)c1=O,0,0.09972156,21117 -54080,O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1,1,0.90723234,93 -54092,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1,0,0.15099478,17505 -54101,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.059542388,22997 -54120,CCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.12028102,19782 -54143,CC(C)(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br,0,0.35246336,6950 -54146,CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.1299837,19082 -54158,CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl,0,0.23229878,11983 -54182,COCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.24546747,11299 -54223,COc1ccc(NC(=O)COC(C)=O)cc1Cl,0,0.12526724,19415 -54233,Cc1cc(C)cc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.4739889,4018 -54236,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2c(C)cccc2C)s1,0,0.6644316,1421 -54254,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(F)cccc1F,0,0.09686928,21321 -54263,COCCN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.026916437,23404 -54264,N#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,1,0.64313155,1615 -54265,Cc1cccc(C)c1N=C1SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1,0,0.22034632,12688 -54269,Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(F)cccc1Cl,0,0.525595,3125 -54271,Cc1cccc(N=C2NN=C(c3c(C)[nH]c4ccccc34)CS2)c1,1,0.8541226,231 -54275,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.07665914,22393 -54277,CCc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3CC)n2)cc1,0,0.628657,1748 -54294,CN(C)CCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.29624724,8961 -54308,CC(C)c1ccccc1NC(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21,0,0.80659235,424 -54323,CCc1cccc(CC)c1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1,0,0.4904911,3719 -54344,Cc1cc2occ(CC(=O)NCc3cccs3)c2cc1C(C)C,0,0.60106623,2066 -54347,Cc1ccccc1OCC(=O)OCC(=O)NCc1cccs1,0,0.09131949,21621 -54367,COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC,0,0.55700547,2676 -54379,O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.107573174,20651 -54380,CCCCCCCCC(=O)NCCOc1ccc(OC)cc1,0,0.44079837,4699 -54387,CCc1cccc(C)c1NC(=O)CO/N=C(\C)c1cc2ccccc2o1,0,0.3768164,6242 -54389,O=C(CCCc1nc2ccccc2s1)NCc1ccccc1,0,0.27741545,9778 -54392,CCCNC(=O)COc1nc2ccccc2nc1N1CCOCC1,0,0.1989293,14080 -54420,CCCCNC(=S)Nc1ccc2cn[nH]c2c1,0,0.22137694,12629 -54425,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(OC)ccc2OC)c1,0,0.10896704,20559 -54431,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c1C,0,0.21225229,13214 -54457,CC(=O)c1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.14104281,18271 -54468,O=C(COC(=O)c1cccc(Cl)c1Cl)NCCN1C(=O)CSC1=O,0,0.08192597,22129 -54477,O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1c(Cl)cccc1Cl,0,0.2427685,11444 -54478,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1,1,0.46695545,4164 -54484,O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1,0,0.32660913,7827 -54502,CCOc1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.3177241,8149 -54513,O=C(NN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.70784575,1041 -54527,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NNC(=O)C2CC2)c1,0,0.12581433,19382 -54531,COc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1,0,0.30386057,8640 -54560,C=CCNC(=S)N/N=C(\C)c1ccc(OC)cc1,0,0.22150171,12623 -54562,COC(=O)c1cc(CNC(=O)c2ccccc2Cl)ccc1OC,0,0.24873944,11120 -54581,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.27738306,9779 -54583,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,0,0.15754409,17041 -54598,COc1ccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl,0,0.8142572,389 -54619,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,1,0.24032314,11594 -54629,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C)c(Cl)c1,0,0.10091028,21046 -54630,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.32347476,7938 -54634,CC(C)Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21,0,0.30141577,8744 -54660,N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1,0,0.7466913,726 -54669,CC(C)NC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.10557868,20756 -54679,Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.42562202,5011 -54695,C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1,0,0.23644127,11787 -54698,C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C,0,0.24508728,11316 -54702,CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.5950386,2127 -54708,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.15295088,17364 -54711,CCN(C(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C1CCS(=O)(=O)C1,0,0.14094925,18277 -54735,Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1,0,0.68859124,1200 -54743,O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCc1ccc(F)cc1,0,0.21031015,13341 -54774,Cc1ccc(Oc2ncnc3sccc23)cc1,0,0.45762956,4346 -54795,COCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1,1,0.6700883,1368 -54822,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1,0,0.21016066,13348 -54837,O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1,0,0.24736248,11202 -54862,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1,0,0.07776837,22348 -54883,N#Cc1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.039901357,23353 -54891,COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.31640622,8188 -54932,CC(C)(C)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.3352307,7522 -54942,Cc1ccc(-n2nnnc2SCC(=O)Nc2sccc2C#N)cc1,0,0.29253754,9121 -54958,CCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,0,0.19348954,14427 -54967,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(F)cc1,0,0.3064908,8541 -54987,C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.06641312,22810 -55003,CCN(CC)C(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.8274182,328 -55013,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)s1,0,0.5751283,2391 -55017,Cc1nnc(SCC(=O)NC2CCCc3ccccc32)n1-c1ccccc1,0,0.16879193,16210 -55030,CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.049615536,23225 -55034,OC(CNCc1ccccn1)c1ccccc1,0,0.22294693,12538 -55043,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14396803,18023 -55059,Cc1ccccc1OCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09270003,21544 -55067,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0,0.105520055,20759 -55092,O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccnc1Cl,0,0.14656563,17836 -55142,Cc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1,1,0.5654047,2545 -55161,CCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C,0,0.35074773,7007 -55191,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)s1,0,0.32072753,8043 -55216,CCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1,0,0.34915122,7058 -55227,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC,0,0.08284233,22080 -55232,CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1,0,0.15457727,17247 -55233,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCC#N,0,0.5720089,2438 -55239,CCCCNC(=S)N/N=C/c1cc(C)ccc1C,0,0.40032673,5613 -55249,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.21831371,12836 -55252,Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.4507321,4506 -55262,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.16465633,16522 -55282,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.41563034,5246 -55349,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.14865533,17685 -55357,COc1ccccc1/C=C/C(=O)OCC(=O)NCc1ccco1,0,0.21716149,12913 -55389,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],1,0.34915155,7057 -55396,CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.27674642,9809 -55398,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)c1,0,0.13313806,18866 -55401,Cc1ccc(OCC(=O)NCc2ccccc2)c([N+](=O)[O-])n1,0,0.14876878,17676 -55450,CCN(CC)c1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)cc1,0,0.58905107,2188 -55464,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1,0,0.2613352,10526 -55467,CC(NC(=S)Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1,0,0.32991704,7712 -55479,COc1ccc(C)cc1N(C(=O)c1ccccc1F)c1nc2ccccc2s1,0,0.7302243,854 -55483,N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O,0,0.5170123,3268 -55497,Cc1cccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1C,0,0.3963068,5721 -55523,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl,0,0.33506235,7529 -55528,Cc1ccc2c(CC(=O)NNC(=O)c3ccccc3)coc2c1,0,0.13070156,19025 -55566,O=C(/C=C/c1cccs1)NCc1cccnc1,0,0.1199708,19805 -55574,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1,1,0.73220915,832 -55581,CCOc1ccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)Cc2ccco2)cc1,0,0.13957241,18377 -55593,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1,1,0.80397487,436 -55599,Cc1nn(-c2ccccc2)cc1C(=S)Nc1ccccc1,0,0.40730765,5435 -55609,CCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.3553775,6853 -55629,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1c(F)cccc1Cl,0,0.39131957,5840 -55631,COc1cc(Cl)c(C)cc1NC(=O)CCCn1c(=O)oc2ccccc21,0,0.28913072,9267 -55659,CC(C)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.27969134,9684 -55668,CN(C)c1ccc(/C=C(\Cl)c2nc3ccccc3s2)cc1,1,0.80643576,425 -55670,COc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1,0,0.8273226,329 -55675,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2nc[nH]c2c1,0,0.42258245,5087 -55680,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1cccc(O)c1,0,0.18469962,15034 -55715,COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1O,0,0.66638696,1404 -55724,Cc1cc(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1C,0,0.5007476,3527 -55734,Cc1ccc(-n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2N)cc1,0,0.63742644,1660 -55736,CCc1cc(SC#N)cc(CC)c1NC(=O)CCl,1,0.9223384,67 -55792,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(C#N)c1,0,0.086344235,21896 -55814,Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1,0,0.5257224,3121 -55828,CCCCn1c(N)c(N(CC)C(=O)CCc2ccccc2)c(=O)[nH]c1=O,0,0.14900763,17650 -55857,COc1ccc(C)cc1NC(=O)CNc1ccc(C(C)=O)cc1,0,0.21667443,12941 -55868,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1,0,0.60404724,2040 -55890,O=C(Cn1cncn1)NCc1ccc(Cl)cc1,0,0.18640906,14906 -55899,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.047474496,23257 -55953,CCCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.24012865,11602 -55968,CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(C(C)C)cc1,0,0.24962562,11073 -55974,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1,0,0.80268407,445 -55975,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.4007486,5599 -56011,CCc1cccc(CC)c1NC(=S)NC(C)c1ccccc1,0,0.2715293,10071 -56015,Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1C,0,0.38080266,6114 -56037,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.29817763,8890 -56043,NS(=O)(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.1343406,18760 -56049,C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.110775575,20453 -56058,CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C,1,0.6588668,1469 -56083,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC(C)O1,0,0.24787906,11179 -56086,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OC(F)(F)F)cc1,0,0.3454974,7184 -56094,Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.36611462,6539 -56112,Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1,0,0.59228146,2156 -56116,COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O,1,0.6247357,1787 -56117,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.12922744,19147 -56129,COc1ccc(-n2cnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.35613906,6835 -56157,O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.5222857,3185 -56175,CCN=c1scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O,1,0.7739928,568 -56246,O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.28489962,9458 -56259,CCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.8729677,172 -56263,O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.4971444,3607 -56310,O=C(Nc1ccc(F)cc1)C(Sc1nnc2ccccn12)c1ccccc1,0,0.21748695,12887 -56355,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O,0,0.33532146,7519 -56362,COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc(OC)c1OC,0,0.7344911,811 -56369,COC(=O)CNC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.078725636,22310 -56371,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C,0,0.254066,10864 -56394,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2F)CC1,0,0.3182376,8130 -56396,Cc1sc2nc(CSCC(=O)Nc3ccccc3C#N)[nH]c(=O)c2c1C,0,0.6532505,1525 -56401,COc1ccccc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccs1,0,0.26692724,10252 -56402,COc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.22822692,12230 -56443,CC(=O)N1N=C(c2ccccc2O)OC1(C)CC(=O)Nc1ccccc1,0,0.16069718,16820 -56457,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)ccc1Cl,0,0.34864205,7077 -56466,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.12101055,19733 -56467,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.403151,5541 -56475,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)c2ccccc2Cl)cc1C,0,0.12203588,19663 -56481,Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1,0,0.11428312,20209 -56490,CN(CCC#N)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.17246802,15957 -56526,O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2257485,12384 -56554,Cc1cccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.25206766,10956 -56559,CNS(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.15971266,16884 -56572,COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1OC,0,0.24555625,11288 -56589,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1,0,0.1716545,16001 -56601,COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1,0,0.56586266,2537 -56610,O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.051254477,23202 -56612,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1,0,0.088405296,21798 -56623,CCCCc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.16911149,16185 -56624,N#CCSc1nc2ccccc2c2nc3ccccc3n12,1,0.75118744,698 -56627,CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccccc1SC,0,0.11329481,20287 -56629,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1,0,0.2905607,9206 -56634,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.2167962,12935 -56651,O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.31258038,8318 -56680,Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.69264215,1168 -56686,O=C(COC(=O)Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.06056731,22972 -56687,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.04008722,23351 -56697,CC(C)(C)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O,0,0.59728855,2107 -56720,Cn1cnnc1SCc1ccc(C(=O)N=Nc2c(O)n(C)c3ccccc23)cc1,0,0.2750161,9906 -56757,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(C#N)cc2)c1,0,0.23689464,11756 -56767,O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl,0,0.051623188,23193 -56777,CN(C)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.3509794,6999 -56786,O=S(=O)(/N=C(/Nc1ccccc1)C(F)(F)F)c1ccccc1,0,0.32280648,7967 -56795,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.19215545,14521 -56813,NS(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.2081558,13475 -56826,CN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.4094771,5388 -56828,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C,0,0.14890395,17662 -56840,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1,0,0.31839395,8126 -56885,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)c1,0,0.4515661,4483 -56909,CCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C,0,0.8492236,258 -56920,COc1cccc(CN2C(=O)c3cccc(N)c3C2=O)c1,1,0.53183556,3039 -56921,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1sccc1C,0,0.40616187,5464 -56935,COc1ccc(C(=O)n2nc(-c3ccc(OC)cc3)nc2N)cc1,0,0.36541128,6562 -56939,COC(=O)NNC(=S)Nc1ccccc1,0,0.20594998,13627 -56948,COC(=O)c1cc(N=CC2=C(O)CC(C)(C)CC2=O)cc(C(=O)OC)c1,0,0.2497442,11069 -56956,COc1cc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC,0,0.3416878,7308 -56958,O=C(c1cccc(F)c1)N1CCCN(C(=O)c2cccc(F)c2)CC1,0,0.1408289,18287 -56960,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2)cc1C,0,0.24582696,11272 -56968,O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc(Br)o1,0,0.20178306,13912 -56973,COc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(Cl)cc3)[nH]2)cc1,0,0.8536853,236 -56975,Cc1c(Br)c(=O)oc2c(C)c(O)ccc12,0,0.58730024,2213 -56994,COC(CNC(=O)C1CCCCC1C(=O)O)OC,0,0.06666174,22794 -56995,Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1C,0,0.20918591,13409 -56996,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.7679128,606 -57001,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2748758,9915 -57006,O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3cccc(F)c3)c2c1,0,0.38021833,6136 -57018,CCC(C(=O)NC1CCCCC1)n1c(SCc2ccccc2F)nc2ccncc21,0,0.34991497,7031 -57019,CCC(C(=O)NC1CCCCC1)n1c(SCc2ccc(F)cc2)nc2ccncc21,0,0.3817662,6080 -57030,CC(C)NC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.14578855,17883 -57040,CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(F)cc1,0,0.46809286,4141 -57044,O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.2747352,9924 -57045,O=C(NCc1ccccc1Cl)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.29044953,9209 -57056,CN(C)C(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.4671154,4158 -57073,Cc1ccc(C(=O)N2NC(c3ccc(F)cc3)C3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,0,0.39178017,5826 -57132,COc1ccc(CC(=O)Nc2cccc(C)n2)cc1OC,0,0.2147577,13062 -57134,C#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC,0,0.51420385,3317 -57163,CCCc1nn(C)c(C(=O)Nc2ccc(CC)cc2)c1Cl,0,0.27419427,9953 -57197,O=C(NCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.25623336,10746 -57210,CN(C)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,0,0.19990104,14025 -57229,CC/C(=N/O)c1cnnc(SC)n1,0,0.14501584,17947 -57231,O=C(NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2075617,13518 -57238,CCc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.24129394,11538 -57251,COC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.20971929,13373 -57257,CCc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.6774995,1297 -57268,COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1359541,18644 -57288,O=C(NCc1ccccc1)c1cncc(Br)c1,0,0.20786323,13497 -57309,CCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10413338,20849 -57312,CN(C)CCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.16599633,16429 -57314,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,0,0.17846248,15523 -57315,CCSc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,0,0.1922124,14517 -57331,CCCCC(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.12401025,19504 -57335,O=C(O)C1C2CC3C(OC(=O)C31)C2Cl,0,0.25378317,10873 -57348,CSc1ncc(F)c(N(CCO)CCO)n1,0,0.21232854,13211 -57363,CC1CCCCN1S(=O)(=O)c1cnc(Cl)c(Br)c1,0,0.21283972,13181 -57369,CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1,0,0.40978706,5381 -57401,COc1ccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)cc1,0,0.5781464,2351 -57412,COc1c(C)oc2cc(O)ccc2c1=O,0,0.33776873,7442 -57464,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,0,0.15486676,17228 -57493,Cc1ccsc1C1Nc2ccccc2C(=O)N1O,0,0.5367197,2966 -57519,Cc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,0,0.39778417,5686 -57546,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1,0,0.3956714,5740 -57555,CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.20251358,13861 -57564,Cc1nnc(Cl)c2nn(-c3ccccc3F)c(C)c12,0,0.43826547,4747 -57592,CCC/C(=N/NC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.4325771,4873 -57615,CCCOc1ccc([N+](=O)[O-])c(N)c1,0,0.2852065,9447 -57617,CCCCN(C)c1ccc([N+](=O)[O-])cc1,0,0.208055,13484 -57619,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C(C)(C)C)c1,0,0.23112994,12056 -57633,CCCNCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br,0,0.32859462,7766 -57656,Cc1nc(Oc2ccccc2)c2ccccc2n1,0,0.5636063,2569 -57666,CCOc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1,0,0.3929042,5793 -57695,Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC(C)C)c2C)cc1,0,0.25943658,10607 -57697,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2C)cc1OC,0,0.43848568,4742 -57706,Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c(Cl)cnn1C,0,0.31851318,8120 -57724,CCOC(=O)C1=C(N)OC(CCl)=C(C#N)C1c1ccsc1,0,0.5942158,2136 -57772,COc1ccc(OCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1,0,0.16930917,16171 -57773,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3)n2)n1,0,0.28866512,9284 -57776,CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.5916045,2162 -57792,CC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2,0,0.12085239,19741 -57810,COc1ccc2c(c1O)Cc1ccccc1C2=O,0,0.63071233,1727 -57830,CN(C)Cc1cccc(Sc2ccccc2Cl)c1,0,0.5230103,3169 -57831,N=C(N)Cc1ccccc1Sc1ccccc1,0,0.2717657,10063 -57832,CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,0,0.5484107,2801 -57834,CCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1,0,0.5616489,2599 -57850,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1Br,0,0.41583925,5240 -57866,Clc1c(-c2ccccc2)nnn1-c1ccccc1,0,0.38507578,5996 -57896,Cc1cc(-c2ccccc2)nc(Cl)c1C#N,0,0.62039244,1836 -57905,CCOC(=O)NC(NS(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F,0,0.1813048,15292 -57909,CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCCC(=O)O)C1,0,0.06370932,22879 -57911,Brc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2,0,0.71388936,991 -57925,CC(C)(C)c1cc(-c2nc(N)nc(N)n2)cc(C(C)(C)C)c1,0,0.52530813,3131 -57933,O=C1OCc2cccc([N+](=O)[O-])c21,0,0.28837013,9300 -57935,C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccco1,0,0.22411749,12477 -57937,CCCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],0,0.1702145,16110 -57945,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2,0,0.56204504,2588 -57948,COc1cc(OC)c(NC(=O)c2cccc(F)c2)cc1Cl,0,0.47487974,3999 -57980,CCC(CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.22988439,12132 -57995,Cc1ccc(N=c2sc(C)c(C)n2C)cc1,0,0.4771996,3958 -58037,CC(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cccn3)o2)cc1,0,0.5504891,2773 -58050,OCCn1c(-c2ccccc2)csc1=Nc1ccccc1,0,0.5517481,2756 -58095,CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1,0,0.34732276,7121 -58124,CC(Cc1ccccc1Sc1ccccc1)N(C)C,0,0.34114295,7334 -58130,Cc1cc(Cl)c2ccccc2n1,0,0.3455817,7181 -58131,CC(C)CC(=O)NNC(=O)C(C)C,0,0.08285458,22078 -58132,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1,1,0.5297496,3077 -58148,C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.23300764,11952 -58178,Cc1cc2nc(C)c(=O)n(C)c2cc1C,0,0.40608555,5467 -58214,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCCCN(C)C)cc1,0,0.47376907,4022 -58232,CN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21,0,0.6986987,1110 -58261,Cc1ccsc1-c1n[nH]c(=S)n1CC(C)C,0,0.2733848,9986 -58274,COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1,0,0.30979717,8410 -58297,COc1ccc(NS(=O)(=O)CC(C)C)c(OC)c1,0,0.20787698,13495 -58304,CN(C)C(=O)Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1,0,0.52261883,3178 -58331,Cc1cccnc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.625996,1771 -58332,Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1,0,0.43034464,4917 -58359,CC1CC2=C(C(=O)O1)C(c1ccc(Cl)cc1)Nc1ccccc1N2,0,0.6923194,1169 -58360,COC(=O)c1cn(Cc2cccc(C)c2)nn1,0,0.17678443,15644 -58361,COC(=O)c1cn(Cc2ccccc2C)nn1,0,0.16773625,16301 -58408,CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.5694485,2477 -58423,COc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1,0,0.29094625,9191 -58429,CCOc1ccc(Cl)cc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.31017935,8402 -58436,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1,0,0.23669128,11770 -58457,CCn1c2c(c(=N)c3c1CCC3)CCC2,0,0.41228116,5327 -58468,CCC1(CC)C(=O)NC(=O)NC1=Nc1ccccc1,0,0.21847345,12828 -58485,COc1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)o1,0,0.15290853,17367 -58490,COc1ccccc1NC(=O)C(=N\O)/C(C)=N/O,0,0.16780546,16293 -58498,Cc1ccc(C=Nc2ccccc2C(N)=O)o1,0,0.5644828,2557 -58509,CC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.2354321,11831 -58510,CC(C)=NN/C(N)=N/C(=S)Nc1ccc(C)cc1,0,0.2765449,9828 -58515,CN(C(=S)NC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,0,0.25216526,10951 -58522,CCCCOc1ccc(C(=O)NN2CCN(C)CC2)cc1,0,0.19331083,14437 -58540,Cc1cccc(NC(=O)CCSc2ccccn2)c1,0,0.17422661,15828 -58547,Cc1cccc(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.5783384,2348 -58560,Cc1ccc(CNC(C)c2ccccc2)cc1,0,0.37405157,6320 -58562,Cc1cc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)no1,0,0.7442417,739 -58567,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Cl)cc1,1,0.53492635,2992 -58581,Cc1cccc(OCC(=O)N2CCOCC2)c1,0,0.07223979,22579 -58597,O=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(=S)NC1(O)C(F)(F)F,0,0.37184706,6388 -58610,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.15664105,17106 -58616,COc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.3907329,5856 -58618,COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1,0,0.516714,3278 -58658,CCOC(=O)c1cn(Cc2ccccc2)nn1,0,0.2143859,13085 -58665,C=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC,0,0.4746197,4009 -58674,Cn1nnnc1SCCNCc1ccccc1OCc1ccccc1,0,0.2805523,9658 -58675,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,1,0.7294869,864 -58690,COc1cc(NC(=O)c2ccccc2-c2ccccc2)cc(OC)c1,0,0.7306874,847 -58694,Cc1ccc(CSCCNC(=O)CSc2ccccc2)cc1,0,0.17314902,15906 -58695,Cc1ccccc1C(=O)N/N=C/c1ccccn1,0,0.28973135,9239 -58751,CCOc1ccccc1C=Nc1ccccc1C(=O)Nc1ccccc1,0,0.74651057,727 -58767,CCN(CCO)Cc1csc2ccc(Cl)cc12,0,0.45965096,4315 -58772,CCc1ccc(NC(=O)C(=O)NNC(=O)COc2cccc(OC)c2)cc1,0,0.16861902,16229 -58777,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,0,0.19676961,14210 -58793,Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1,1,0.9382601,38 -58801,NC(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.21500818,13043 -58802,C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1,0,0.43162856,4894 -58825,CSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1,0,0.37617043,6259 -58849,COC(=O)c1ncn(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1,0,0.099888705,21104 -58857,COc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.32252285,7976 -58883,NC(=O)c1cccnc1Sc1ccc(Cl)cc1,0,0.37135363,6407 -58893,CCOC(=O)c1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1,0,0.37415373,6316 -58919,Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C,0,0.25721878,10712 -58926,Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1,0,0.16269532,16666 -58940,Cc1cccc(C(=O)c2cccc(C)c2)c1,0,0.3201552,8066 -58943,NC(=O)c1cccnc1Nc1cccc(F)c1,0,0.20665227,13580 -58949,CCn1ncc(/C=C2/SC(=S)NC2=O)c1C,0,0.60232466,2057 -58960,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,0,0.41904655,5165 -58965,CCN(CC)S(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.15326926,17336 -59001,CCNC(=S)NNC(=O)c1cc(Br)cs1,0,0.20988184,13365 -59019,Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1,1,0.5088813,3389 -59072,CCOc1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1,0,0.4293396,4940 -59135,CC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.26348856,10426 -59138,CCn1ncc(C2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C,0,0.38370016,6030 -59181,O=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO,0,0.19095062,14597 -59214,CCc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.36618614,6536 -59242,COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccccc2)cc1OC,0,0.34108877,7339 -59266,CCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.4801901,3901 -59271,CC(C)(C)NC(=O)c1ccc2nsnc2c1,0,0.1560652,17143 -59272,Cc1c(Cl)ccc(S(=O)(=O)N2CCN=C2c2ccccc2)c1Cl,0,0.55009323,2778 -59277,COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)CC1,0,0.15611091,17138 -59301,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC,0,0.0731405,22542 -59305,CCN(CC)c1ccc(C=Nc2cc(C)ccc2C)c(O)c1,0,0.86301565,206 -59333,CN(C)C(=O)OCc1n(C)cc[n+]1C,0,0.1497082,17601 -59357,CNS(=O)(=O)c1ccc(C)c(S(=O)(=O)NC)c1,0,0.16129164,16773 -59360,CC(C)OCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3034049,8663 -59362,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.10899266,20557 -59380,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1,1,0.18977995,14669 -59381,CC(=O)c1cccc(N=Nc2c(C)[nH]c3ccccc23)c1,0,0.64932495,1556 -59398,O=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.19418955,14370 -59406,Cc1ccccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.28455365,9473 -59415,Cn1cc(Br)c(C(=O)Nc2nccs2)n1,0,0.19019818,14643 -59422,COc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1,0,0.78232497,536 -59424,CC(C)CN=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,1,0.29377115,9067 -59430,Cc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1C,0,0.35058063,7014 -59438,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccccc3)o2)cc1)C(=O)O,0,0.5249329,3139 -59444,CC1(C)CC(O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,0,0.25451696,10840 -59480,CC(/C=N\NC(=O)c1ccc(C)nc1)=C\c1ccccc1,0,0.6250064,1783 -59484,CCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.25449723,10841 -59485,COc1cccc(/C=N/NC(=O)CSc2ccccc2C)c1OC,0,0.53474736,2995 -59487,CCOC(=O)N1CCN(CC(O)COc2c(C)cccc2C)CC1,0,0.15444972,17255 -59494,O=C(Nc1ccccc1)c1cc2ccccc2[nH]1,0,0.27882168,9721 -59503,CSc1nncc(/C(C)=N/O)n1,0,0.1573267,17055 -59513,COC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.1033332,20901 -59514,COc1cc(OC)cc(C(=O)NNC(=S)Nc2ccccc2OC)c1,0,0.24726705,11209 -59558,COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC,0,0.646147,1583 -59604,Cc1csc(NC(=O)C(F)(F)F)n1,0,0.2127591,13188 -59612,C#CCCCc1nc2ccccc2c(=O)n1N,0,0.25784355,10686 -59644,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.12508456,19435 -59645,Clc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.50777435,3406 -59692,CCCCNC(=O)NCc1cnn(C)c1C,0,0.09781575,21258 -59738,CNCc1ccccc1Sc1cc(O)ccc1O,0,0.55566114,2698 -59739,CCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.2510448,11013 -59746,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)c(O)c1,1,0.7248345,904 -59748,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.22467674,12446 -59764,C(=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1,1,0.42409778,5051 -59800,COc1nc(OC)nc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.51778597,3253 -59822,COC(=O)NC(=S)N1CCOCC1,0,0.08475863,21980 -59825,CNc1ncc(Cc2ccccc2)s1,0,0.30470514,8601 -59836,CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1,0,0.5990781,2088 -59865,COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2,1,0.6630603,1436 -59869,O=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.22570072,12389 -59885,C=CCc1cc(C)ccc1OCCCC(C(=O)OCC)C(=O)OCC,0,0.09371343,21496 -59907,Cc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.25944307,10606 -59917,COc1cccc(CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.14904408,17647 -59925,Cc1ccc(C(C)(C)C)c(OCCCCN2CCCC2)c1,0,0.39430404,5762 -59932,CCCCNCCOCCOc1ccccc1-c1ccccc1,0,0.4596566,4314 -59969,Cc1cc(OCCn2ccnc2)cc(C(C)C)c1,0,0.28008792,9672 -59996,O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.48070562,3888 -60002,C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1OC,0,0.38166398,6085 -60028,CCC(c1ccccc1)c1nc(-c2cccnc2)no1,0,0.3183766,8127 -60033,CCN(CC)CCOC(=O)/C=C/c1ccccc1OC,0,0.4730601,4039 -60034,COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1,0,0.13372397,18811 -60041,Cc1cc(C(C)(C)C)ccc1OCCCCN1CCCC1,1,0.5810599,2313 -60046,CC(=O)Nc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.25445637,10845 -60047,COCCCNCCOc1ccc(C)cc1[N+](=O)[O-],0,0.24377073,11391 -60061,Cc1c(Cl)cccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.40570438,5474 -60067,COc1cc(NC(=S)NCCCN2CCOCC2)cc(OC)c1,0,0.18299335,15182 -60071,COc1cc(NC(=S)Nc2ccccn2)cc(OC)c1,0,0.284535,9477 -60072,Cc1c(Cl)cccc1NC(=S)NC1CC1,0,0.18155414,15279 -60108,Cc1c(C)c2ccc(OS(C)(=O)=O)c(C)c2oc1=O,0,0.3620571,6669 -60120,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1,0,0.18588108,14946 -60136,Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.52042246,3210 -60150,COc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.18270467,15197 -60151,Nc1nc(NC(=O)C(Cl)(Cl)Cl)nn1-c1ccccc1,0,0.37782022,6209 -60154,CC(C)(C)C(=O)NC(=S)NCc1ccccc1,0,0.23668274,11771 -60169,COc1ccc(-c2onc3ccc(Br)cc23)cc1,0,0.6591096,1466 -60174,CNC(=S)N1CCc2ccccc2C1,0,0.16728039,16340 -60181,Cc1c(NC2=CC(=O)CC(C)(C)C2)ccc([N+](=O)[O-])c1C,0,0.18358305,15130 -60182,Cc1cc(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.34757116,7111 -60195,COCCCNCCCCOc1ccccc1-c1ccccc1,0,0.3678321,6493 -60198,CNC(=S)NCCN1CCOCC1,0,0.15996851,16868 -60243,CCSc1ncnc2sc(C)c(C)c12,0,0.337176,7457 -60256,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1,0,0.29645804,8954 -60260,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C,0,0.24526791,11305 -60266,Cc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.1745727,15799 -60289,Cc1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1C,0,0.38626492,5970 -60293,CC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1,0,0.1835265,15134 -60298,Cc1c(C(=O)NC(C(C)C)C(C)C)cccc1[N+](=O)[O-],0,0.18716075,14852 -60312,CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC,0,0.52688193,3108 -60314,Cc1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)s1,0,0.43818316,4749 -60323,CC(C)CNC(=S)NC(=O)c1ccccc1Cl,0,0.18467711,15036 -60377,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=O)cc2)cc1,0,0.31373423,8266 -60382,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc([N+](=O)[O-])cc2)C(=O)N1,0,0.15575421,17167 -60386,CC(C)OC(=O)c1cccc(-c2ccc(C=O)o2)c1,0,0.4490227,4546 -60390,CCCNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.23855762,11670 -60401,CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1,0,0.44279146,4658 -60403,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N(C)C,0,0.08003624,22238 -60406,COC(=O)c1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.19908804,14070 -60421,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.14546216,17916 -60433,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2)CC1,0,0.15736286,17053 -60474,CCNC(=S)NCc1ccc(F)cc1,0,0.21298093,13173 -60475,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1,0,0.28184924,9598 -60503,Cc1ccccc1C(=O)NC(=S)NCCN1CCOCC1,0,0.16494875,16495 -60508,CN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.23762378,11717 -60524,CCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1,0,0.2155653,13009 -60533,CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1,0,0.29966113,8823 -60541,COc1cccc(C(C)NC(=O)c2c(F)cccc2Cl)c1,0,0.3036874,8647 -60566,Cc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.18123311,15297 -60572,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1Cl,0,0.51494396,3310 -60580,Cc1cc(Cl)cc(Cl)c1OCCOCCN(C)C,0,0.5487759,2798 -60581,COc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br,0,0.50932354,3383 -60584,Cc1nc(N2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-],0,0.2932141,9097 -60598,S=C(Nc1ccc(Cl)cc1)N1CCCC1,0,0.23356062,11921 -60606,Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1,0,0.6277702,1758 -60611,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc3C2)cc1,0,0.34685788,7140 -60612,O=C(Cc1ccccc1)OCCN1CCOCC1,0,0.16249888,16686 -60625,COc1ccccc1NC(=S)N1CCOCC1,0,0.10787231,20628 -60630,COc1ccc(-n2c(Cc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1,0,0.38159066,6087 -60653,Cc1cc(C)c(OCCOCCN(C)C)c(Br)c1,0,0.40129882,5587 -60665,Cc1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc1C,1,0.47840276,3933 -60674,COc1ccc(N2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)cc1,0,0.2545884,10837 -60687,COc1ccc(NC(=S)NCC(O)c2ccccc2)c(OC)c1,0,0.29575998,8981 -60698,C=CCc1ccc(OCCCCNC(C)CC)c(OC)c1,0,0.14553924,17901 -60699,Cc1cccc(/C(N)=N/OC(=O)c2ccc(Br)o2)c1,0,0.21967737,12736 -60724,COc1ccc(C(=O)Cc2ccc(F)cc2)c(OC)c1,0,0.40538684,5482 -60729,COC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C,0,0.31087804,8382 -60757,CCCCOC(=O)Nc1ccc(N(C)C)cc1,0,0.25323465,10898 -60761,COCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.34162813,7312 -60770,Cc1occc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.26241016,10480 -60772,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccncc1,0,0.12018548,19789 -60792,CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3054338,8577 -60818,CC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1,0,0.61038256,1964 -60822,Cc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C,0,0.80997235,406 -60838,CCc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.24196142,11487 -60867,CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.3970173,5704 -60870,Cc1cccc(N2CCN(C(=O)c3ccoc3C)CC2)c1C,0,0.3595054,6742 -60871,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br,0,0.37424308,6312 -60879,CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.21474575,13064 -60884,C#CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O,0,0.51819855,3250 -60894,C=CCNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.21455869,13073 -60899,O=C(c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.4418166,4677 -60938,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(N)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.14045171,18315 -60952,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,0,0.09930653,21149 -60955,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)cc1,0,0.20340809,13793 -60967,CC(=O)C1C(c2cccc([N+](=O)[O-])c2)C2C(C)=NN=C2CC1(C)O,0,0.26422817,10394 -61005,O=C(/C=C/c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.4862306,3798 -61020,CCCCCc1nnc(NS(C)(=O)=O)s1,0,0.25966057,10595 -61027,O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1,0,0.25337133,10891 -61031,CCc1ccc(C(C)NC(=O)c2ncn[nH]2)cc1,0,0.16607587,16421 -61048,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1,0,0.43041176,4914 -61052,COc1ccc(OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.2101232,13351 -61053,O=[N+]([O-])c1cccc(Cl)c1N1CCOCC1,0,0.27224684,10036 -61062,O=C(NCc1ccccn1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.5283111,3088 -61069,COc1ccc(-c2nc3ccccn3c2C=O)cc1,0,0.63262504,1708 -61079,CCCCCNS(=O)(=O)c1cc(C)ccc1OC,0,0.21222113,13219 -61100,CCOc1ccccc1NC(=S)NNS(=O)(=O)c1c(C)cc(C)cc1C,0,0.3136843,8268 -61109,CN(C)c1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccccc1,0,0.58231574,2289 -61159,Cc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1,0,0.3565521,6825 -61166,CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.20714878,13543 -61173,COc1cccc(NC(=O)CC(C)=O)c1,0,0.10696984,20684 -61174,Cc1ccc(C2OC(=O)c3ccccc32)cc1,0,0.5710389,2451 -61177,Cc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.24511875,11315 -61186,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1,0,0.23306459,11943 -61218,Cc1cccc(OCc2nc(-c3cccnc3)no2)c1,0,0.28928342,9260 -61231,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl,0,0.2355568,11822 -61278,COC(=O)c1c(NC(C)=O)sc2c1CCCCC2,0,0.376351,6255 -61285,CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.26635775,10274 -61305,C=CCNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.26512942,10348 -61310,Cc1coc2cc3oc(=O)cc(C)c3cc12,0,0.57066256,2457 -61334,COc1cc2c(cc1NC(=O)c1ccccc1F)CCCC2,0,0.4689763,4123 -61342,OC(C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1,0,0.31033707,8394 -61363,Cc1cccc(CSCCNC(=S)Nc2ccccc2)c1,0,0.37780926,6211 -61381,C#CCNC(=O)/C=C/c1ccc(C)cc1,0,0.19652154,14224 -61384,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1,0,0.23843321,11675 -61419,Cc1ccc(-n2nnc(-c3nccn3C)n2)cc1,0,0.1852696,14993 -61424,O=C(NCCF)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.21055557,13327 -61429,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.059317306,23001 -61431,CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12,0,0.10337979,20900 -61458,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.16292457,16654 -61460,CNC(=O)C1(CC(C)C)C=CCN1C(C)=O,0,0.13042346,19047 -61463,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O,0,0.19726245,14178 -61464,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,0,0.12091182,19737 -61465,COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21,0,0.30701253,8512 -61466,Clc1ccc(-n2nnc(-c3nccs3)n2)cc1Cl,0,0.55440897,2718 -61469,COC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C,1,0.34397316,7238 -61526,CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC,0,0.21155587,13264 -61572,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.12001727,19801 -61586,CCCCc1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1,0,0.047185283,23260 -61597,CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](COC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.09568756,21377 -61602,CC(=O)N1CC=CC1(C)C(=O)O,0,0.1509214,17509 -61603,CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.109751634,20512 -61629,CC(C)C[C@@H](C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.20220084,13885 -61641,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1,0,0.27332446,9989 -61644,NCCCCc1cn(CC(=O)N2CCNCC2)nn1,0,0.0765568,22396 -61652,CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.19703494,14193 -61656,Cc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cc1,0,0.6219868,1815 -61658,CCC(C)[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1,0,0.12749413,19270 -61665,NC(CO)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.05852508,23022 -61695,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.16260795,16675 -61724,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccs1,0,0.17479314,15782 -61770,O=c1cc(O)c(-c2ccc(Cl)cc2)c(Cl)[nH]1,0,0.69936347,1106 -61774,Cc1snc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12,0,0.8673796,187 -61792,COc1cc(NC(=O)CSCC(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1,0,0.32250187,7978 -61815,CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1,0,0.75561273,674 -61833,CCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1,0,0.15887141,16936 -61839,COCc1cc(=O)n2[nH]c(N)nc2n1,0,0.14283909,18109 -61863,Cc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1,0,0.110040866,20496 -61871,CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.2636011,10419 -61876,CCCCCCOC(=O)c1ccc(N)cc1,1,0.51274073,3340 -61911,Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O,0,0.16295727,16648 -61919,Cc1sc(NC(=O)CSc2nnnn2C(C)C)c(C#N)c1C,0,0.24169849,11506 -61921,O=c1cc(N2CCCCC2)[nH]c(=O)n1C1CCCCC1,0,0.1460665,17864 -61946,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccc(OC)cc1,1,0.24821022,11157 -61991,Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)no1,0,0.19804999,14140 -62009,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.28781506,9326 -62015,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1C,0,0.7538,684 -62020,Cn1ncc(C#N)c1NC(=O)C1CC(c2ccccc2Cl)=NO1,0,0.39273417,5797 -62026,COCCNC(=O)c1cn(C(C)c2ccccc2F)nn1,0,0.12328994,19560 -62032,COc1ccc(/C=C(\C#N)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,0,0.7426612,754 -62044,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C)c1,0,0.25591415,10763 -62068,Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1,0,0.113611735,20264 -62085,Nn1c(Nc2ccc(Cl)cc2)nncc1=O,0,0.23985752,11619 -62086,O=C(Cc1ccc(F)cc1)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.4161498,5234 -62088,Cc1ccc(C(=O)NCCNS(C)(=O)=O)cc1,0,0.12224777,19647 -62096,Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.26665702,10259 -62123,NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.29604527,8971 -62146,O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCc1ccco1,0,0.18944605,14699 -62148,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O,0,0.06768905,22760 -62153,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.23546676,11829 -62165,Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.2995834,8826 -62182,CC(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.11133628,20415 -62200,O=C(CSc1ccc(-c2ccccn2)nn1)c1ccccc1,0,0.28785363,9322 -62222,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1OC,0,0.15836662,16984 -62241,CC(=O)c1sc(NC(=O)c2cc(=O)c3ccccc3o2)nc1C,0,0.53040844,3067 -62243,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1,1,0.5565594,2684 -62269,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.5204568,3209 -62283,CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1,0,0.18978986,14667 -62288,CN1CCN(C(=O)C2=C[C@@H](c3csc4ccccc34)C[C@@H](OCCCCO)O2)CC1,0,0.24837832,11145 -62290,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.4109837,5354 -62291,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.21101277,13303 -62311,COc1ccc(C(=O)CC2SC(N)=NC2=O)cc1,0,0.2597315,10591 -62315,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O,0,0.79630524,468 -62332,O=C(N/N=C1\CCS(=O)(=O)c2ccc(F)cc21)c1ccc(O)cc1,0,0.23282807,11963 -62375,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O,0,0.70658493,1054 -62377,O=C(O)CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.07817558,22327 -62379,Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(F)cc1,0,0.11719559,20013 -62391,O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cccc([N+](=O)[O-])c1,0,0.6950609,1149 -62393,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.14902773,17649 -62430,N#C/C(=C(/O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1,1,0.8168573,374 -62435,CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3cc(F)ccc3F)sc21,0,0.3411455,7333 -62442,Nc1nnn(CC(=O)N/N=C/c2ccccc2)n1,0,0.13986687,18352 -62448,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O,0,0.4802419,3899 -62472,Cc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)cc1,0,0.13818038,18480 -62479,COC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2[nH]c1=O,0,0.6624934,1440 -62504,COCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.06905342,22712 -62517,Cc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.38203052,6070 -62518,Cc1ccc(NCc2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,0,0.4192493,5161 -62563,Cc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-],0,0.603538,2045 -62570,COc1ccc2nc(Cl)c(C#N)cc2c1,0,0.6767376,1308 -62572,COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1,0,0.38334846,6039 -62576,COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC,0,0.62909997,1744 -62601,COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1,0,0.64110225,1628 -62610,Cc1cccc(C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)c1,0,0.10767748,20644 -62615,O=C(O)CN1CCc2ccccc2C1,0,0.16955836,16161 -62616,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCO,0,0.34810343,7094 -62637,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccco1,0,0.13321534,18861 -62775,CCCNC(=O)c1nn2cc(Br)cnc2c1Br,0,0.2119875,13236 -62796,CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.37363014,6336 -62800,C=CCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CC=C)C(=O)C2C31,0,0.57230175,2432 -62805,COc1cccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)c1,0,0.19403376,14382 -62831,Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl,0,0.22843575,12216 -62895,CCOc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1,0,0.23950043,11632 -62918,O=C(NC(=S)NCC1CCCO1)c1ccccc1F,0,0.15124758,17482 -62936,Cc1ccccc1NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12,0,0.24579166,11274 -62937,COc1c(C)cc(S(=O)(=O)N2CCOCC2)c(C)c1C,0,0.26334918,10431 -62950,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.079854935,22243 -62970,N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.28392154,9507 -63004,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.4338211,4843 -63008,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.14110282,18263 -63029,Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N,0,0.561923,2593 -63036,CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1N=Nc1ccccc1,0,0.61170554,1945 -63038,O=C(Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.17546889,15736 -63046,Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.24553971,11289 -63048,CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1,1,0.30111486,8755 -63050,O=C(c1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,0,0.5750667,2393 -63074,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.069537885,22691 -63093,Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c1,0,0.50068647,3530 -63111,O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccco2)cc1,0,0.20565459,13645 -63117,COc1cc(SC)ccc1C(=O)NC(C)C,0,0.11170241,20397 -63126,COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccs1,0,0.6163638,1887 -63135,OCCNCCCCSc1ccc(Cl)cc1,0,0.41838434,5179 -63167,CC(=O)N/N=C(\C)CC(=O)NC(C)(C)C,0,0.1339966,18787 -63169,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(Br)cc1,0,0.6567029,1494 -63170,O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12,0,0.7113337,1016 -63171,Cc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.079848275,22244 -63183,COc1ccc(C(=O)O)cc1S(N)(=O)=O,0,0.09575493,21373 -63185,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,0,0.111993946,20380 -63186,O=C(O)CN1CCCCC1,0,0.16293414,16653 -63189,O=C(NCc1cccs1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,1,0.8165383,377 -63191,Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1,0,0.3980005,5677 -63199,CCCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC)cc1,0,0.31188557,8350 -63205,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.44887134,4549 -63217,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccccc1C,0,0.12967242,19104 -63220,Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.16579323,16437 -63235,CC[N+]1(C)CC2CCC(C)(C1)C2(C)C,0,0.2123232,13212 -63253,CN(C)CCNC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,1,0.29215565,9139 -63269,CCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N,0,0.3343499,7555 -63274,C=CCN=C1CC(C)(C)CC(=O)/C1=C(\O)CCCN1C(=O)c2ccccc2C1=O,0,0.16016833,16860 -63279,CC(C(=O)N1CCOCC1)n1cc([N+](=O)[O-])cn1,0,0.08116982,22170 -63293,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(F)c1,0,0.23550984,11823 -63320,CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.19306478,14458 -63324,Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)[nH]c(=O)c12,0,0.18773358,14817 -63378,Cc1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccco2)cc1,1,0.9379831,39 -63382,C=CCNC(=S)N1CCN(Cc2ccccc2)CC1,0,0.09061524,21668 -63384,O=C(C[n+]1ccccc1)N1CCCc2ccccc21,0,0.18525012,14995 -63392,CCOCC(=O)Nc1ccccc1C(=O)O,0,0.08202808,22125 -63432,Cn1cnnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.15615447,17136 -63438,CC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1,0,0.15572904,17171 -63446,CN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2Br)CC1,0,0.4905754,3716 -63460,COCCCN(C(=S)NC(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23875073,11664 -63471,COC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.12716539,19298 -63473,COc1ccc(CC2(CO)CCN(C/C=C/c3ccccc3OC)CC2)cc1,0,0.61478686,1906 -63495,COCCCC1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1,0,0.106339194,20720 -63501,CC(C)N1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.13219307,18928 -63525,CC(C)c1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.18392116,15106 -63527,CC(C)c1onc(C(=O)N2CCC(C(N)=O)CC2)c1[N+](=O)[O-],0,0.08178327,22142 -63535,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(CO)o2)CC1,0,0.25823402,10666 -63556,NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1,0,0.33632314,7486 -63560,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1,0,0.2197217,12730 -63565,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O,0,0.1923203,14513 -63566,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(Cl)c1,0,0.2976754,8911 -63595,N#CC1=C(N)NC(=S)C(C(N)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.35170066,6977 -63616,Cc1c(C#N)c(O)n(CCO)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.34329,7257 -63648,CC(C)C(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1,0,0.17108177,16037 -63661,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,1,0.90855753,91 -63667,CCn1cc(Cl)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1,0,0.2391912,11646 -63698,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccon2)cc1F,0,0.2864191,9385 -63713,CC(=O)NCCC1CCCCN1Cc1nc(Cc2cccc(C(F)(F)F)c2)no1,0,0.23736371,11734 -63742,COCCC(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,0,0.15090077,17510 -63750,CC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.13673408,18597 -63773,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.10189279,20977 -63780,COc1ccc(NC(=O)Cc2nnc(N)s2)cc1,0,0.10542454,20763 -63801,Cc1c(C(=O)C(=O)NCc2ccco2)c2ccccc2n1C,0,0.31718397,8166 -63807,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.16806142,16266 -63852,COc1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1,0,0.46425414,4223 -63868,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O,0,0.31698683,8173 -63932,CC1(CO)COC(c2ccccc2)=N1,0,0.21745841,12891 -63950,CCCCN(C)CCNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.05096352,23209 -63979,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.19045721,14625 -63982,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.4859099,3807 -63994,CCOc1cc(C(=O)NC)cc(Br)c1OCc1ccccc1,0,0.44936877,4539 -64007,Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.27561155,9877 -64010,Cc1ccc(C)c(C(=O)CSc2nnc(C)s2)c1,0,0.12890501,19174 -64014,CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1,0,0.24042116,11589 -64017,COc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.24065876,11573 -64024,COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1,0,0.27448332,9935 -64145,O=C(O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1cccc([N+](=O)[O-])c1)N2,0,0.44986513,4531 -64150,Fc1cccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)c1,0,0.19388822,14396 -64159,Cc1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccncc3)c2)c1C,0,0.51853496,3246 -64209,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.21087854,13308 -64211,Nc1ccn(Cc2ccccc2F)n1,0,0.16963941,16153 -64268,CC(C)CN1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,0,0.264942,10363 -64286,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C,0,0.22073068,12663 -64287,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.21441211,13082 -64295,COC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C,0,0.31518304,8222 -64301,Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1[N+](=O)[O-],0,0.16339433,16619 -64305,CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)cc1,0,0.3356036,7506 -64316,CC(NC(=O)Cc1ccccc1)C1COc2ccccc2O1,0,0.16477957,16507 -64319,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F,0,0.6559636,1499 -64325,COCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.05548256,23106 -64352,Cc1ccccc1NC(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.19682518,14205 -64355,Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1,0,0.32245836,7981 -64363,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.113003306,20311 -64386,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1C,0,0.17512824,15758 -64396,N#Cc1cccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)c1,0,0.3677884,6495 -64426,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc2c(c1)OCO2,0,0.61764497,1879 -64439,Cc1noc(C)c1C(=O)NCc1ccccc1F,0,0.1325131,18910 -64440,Cc1cc(OCC(=O)NCc2cccnc2)ccc1[N+](=O)[O-],0,0.15270329,17388 -64459,Cc1cc(C(=O)NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.48218372,3859 -64460,Cc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.08679373,21874 -64504,CC(Nc1c([N+](=O)[O-])c(=O)oc2ccccc12)c1ccccc1,0,0.52371186,3157 -64512,O=C(CCl)NC1CCCc2ccccc21,0,0.8093001,410 -64528,CCn1c(=O)cc(SCC(=O)Nc2ccc(C)cn2)c2ccccc21,1,0.41651082,5223 -64537,Cc1ccc(C)c(OCC(=O)N/N=C\c2cccn2C)c1,0,0.34870443,7072 -64541,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.1366343,18601 -64546,COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.20577103,13637 -64556,CN1CCN(NC(=O)c2ccc(Cl)s2)CC1,0,0.28160754,9609 -64570,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.05845807,23025 -64577,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccc(C)s2)CC1,0,0.09224843,21572 -64604,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCNC(=O)C2)CC1,0,0.0762869,22404 -64611,C=CCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.055515826,23105 -64639,CCN(c1ccccc1)c1nc(=O)c2cccnc2s1,0,0.5734646,2421 -64641,Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1,0,0.13248946,18911 -64668,Cc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1,0,0.18835141,14773 -64692,Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C,0,0.6109006,1958 -64700,O=C(N/N=C/c1ccncc1)c1ccccc1[N+](=O)[O-],0,0.21527743,13029 -64705,CCOc1ccc(C(=O)NC(C)(C)CC)cc1,0,0.18137674,15288 -64734,C/C(CC(=O)NC(C)(C)C)=N\NC(=O)COc1ccc(C)cc1Br,0,0.26274934,10463 -64735,C#CCOC(=O)CCCC(=O)NCCCCCCCC,0,0.117939085,19954 -64770,COc1ccccc1-n1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.24973468,11070 -64773,Cc1ccc(S(=O)(=O)N(C)c2cc(S(N)(=O)=O)c(C)cc2C)cc1,0,0.26438704,10387 -64774,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22847605,12215 -64781,COc1ccc(CNn2c(-c3ccccc3F)nc3ccccc3c2=O)cc1OC,0,0.6528938,1530 -64787,Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc1,0,0.2906682,9200 -64835,COc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1C(=O)N1CCOCC1,0,0.1455415,17899 -64836,O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1Br,0,0.3612538,6696 -64849,COc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1,0,0.43719712,4773 -64857,CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)c1,0,0.25822613,10667 -64892,COc1ccc2[nH]c3c(=O)n4c(nc3c2c1)SCC4,0,0.28974965,9236 -64913,Cc1ccc(NC(=O)c2noc3c2CCC3)cc1C,0,0.30686927,8523 -64914,CCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2,0,0.3723195,6371 -64917,COC(=O)c1nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.55863756,2653 -64918,O=[N+]([O-])c1ccn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1,0,0.6124255,1937 -64989,CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.39702353,5703 -64999,COC(=O)COc1cccc(/C=N/NC(=O)CCSc2ccccc2)c1,0,0.26120993,10529 -65005,CCOc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1,0,0.4092673,5395 -65049,CCc1cccc(CC)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.16155711,16748 -65053,Cc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.3217133,8004 -65086,COc1ccccc1NC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.57342464,2423 -65090,C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1,0,0.29222244,9133 -65103,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccncc2)cc1,0,0.13061854,19028 -65139,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.38219237,6065 -65153,Fc1ccccc1Nc1nc(Cl)nc(Cl)n1,0,0.43518126,4818 -65164,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1,0,0.21827039,12837 -65167,NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.4081127,5416 -65206,CCc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1,0,0.452627,4468 -65216,CC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C,0,0.2724239,10028 -65225,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3cc(OC)ccc3OC)o2)cc1,0,0.28620008,9400 -65236,COC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.17090023,16052 -65247,CC(=O)Nc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.10240339,20945 -65268,Nc1ccn(Cc2ccccc2)n1,0,0.19984624,14029 -65276,O=C(O)Cn1c2ccccc2c2ccccc21,0,0.41777575,5195 -65290,CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,0,0.36719343,6506 -65352,COc1cc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.2058051,13635 -65354,Cn1cc(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cn1,0,0.64286256,1619 -65360,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.088235475,21806 -65361,COc1cc(/C=N/NC(=O)c2nonc2C)ccc1O,0,0.3694489,6452 -65399,CCn1ccnc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.08251291,22098 -65420,O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.56389964,2563 -65426,CCOC(=O)N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1,1,0.27569965,9875 -65441,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.1949335,14325 -65454,O=C(O)COc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Br,0,0.50996286,3374 -65466,CCCOc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1,0,0.45522225,4410 -65536,O=C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1,0,0.16381508,16581 -65542,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccccc1F,0,0.41435456,5276 -65547,CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.6760149,1315 -65553,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.18919237,14716 -65565,C=CCc1cc(Cl)ccc1OCCCNCCO,0,0.09023703,21694 -65582,Cc1cc(C)cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.3787349,6182 -65636,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C(N)=O,0,0.09976153,21114 -65656,CCn1ccnc1CN1CCCC(C(=O)c2ccc(OC)cc2OC)C1,0,0.19871923,14097 -65669,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.36747625,6501 -65671,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1NC(C)=O,0,0.12297473,19588 -65677,O=C1CC(C(=O)Nc2cccc(F)c2)n2ncnc2N1,0,0.097181685,21299 -65679,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O,0,0.2994822,8832 -65685,Cc1ccc(CSCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.10197949,20971 -65687,Cc1ccccc1SCCNC(=O)c1ccccc1Br,0,0.25145614,10989 -65696,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.10760567,20647 -65734,CCOc1ccccc1CN1CCN(Cc2csc(C(C)=O)c2)CC1CCO,0,0.3112312,8369 -65753,Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.2115635,13261 -65766,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.5734889,2419 -65774,CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,0,0.15023743,17561 -65775,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12812395,19232 -65785,CCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2011548,13945 -65813,Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.38792685,5927 -65816,Cc1cc(=O)[nH]c(N/N=C/C=C/c2ccccc2)n1,0,0.52346873,3161 -65823,Cc1cccc(C)c1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.22058712,12671 -65833,NC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.40062675,5607 -65852,CCOc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)cc1,0,0.3646068,6585 -65869,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.17450805,15803 -65906,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.4129713,5306 -65920,COC(=O)/C(C#N)=C\c1cc2cc(C)ccc2[nH]c1=O,0,0.5678155,2504 -65951,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.104708716,20812 -65961,COCCCC1CCN(Cc2cn[nH]c2-c2cc(OC)c(OC)c(OC)c2)CC1,0,0.487634,3780 -65965,C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.50531894,3447 -65973,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.17319234,15902 -65989,COc1cccc(NC(=O)C(C)SCc2ccccc2)c1,0,0.19110665,14589 -66002,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2)cc1,0,0.12471939,19452 -66022,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.12011582,19795 -66029,COc1ccc(CC2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)cc1,0,0.7608468,642 -66041,COc1cccc(NC(=S)NC2CC3CCCC(C2)N3C2CCCC2)c1,0,0.30033314,8794 -66043,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1,0,0.11429187,20208 -66066,CN(Cc1cnccn1)Cc1nc(Cc2ccccc2F)no1,0,0.15204339,17424 -66071,Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccc(F)cc3)n2)cc1,0,0.38694322,5951 -66080,CCC(C(=O)Nc1cccc(C(=O)O)c1)c1ccccc1,0,0.18214503,15236 -66117,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(O)cc1,0,0.2476543,11190 -66142,COCCN(C(=S)Nc1ccc(OC)c(Cl)c1)C1CCN(C(C)C)CC1,0,0.24345465,11410 -66167,O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccccc1F,0,0.08282539,22081 -66169,CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.2024607,13865 -66177,Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O,0,0.1962537,14242 -66190,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.36167562,6678 -66195,COC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.18242835,15216 -66199,CCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.49450296,3643 -66203,COc1ccc(CCNC(=O)c2nc(-c3cccs3)no2)cc1OC,0,0.2634974,10425 -66209,O=C(NCc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(Br)cc1,0,0.45418066,4432 -66216,CCC1CCC(C(=O)NC(CCSC)C(=O)NCCN(CC(C)C)CC(C)C)CC1,0,0.054825917,23124 -66254,CNc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.32581216,7852 -66261,Cc1cc(C)cc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1,0,0.32574224,7856 -66282,O=C(NCc1ccccc1)NC(O)C(Cl)(Cl)Cl,0,0.37650013,6250 -66292,CCOc1ccccc1C(=O)Nc1nn[nH]n1,0,0.14202139,18182 -66329,O=C(O)Cc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1,0,0.4560676,4381 -66339,COC(=O)C1=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S1,0,0.32859886,7765 -66355,COc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1,0,0.48409393,3829 -66367,O=C(O)CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.07056327,22652 -66389,O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1,0,0.08581957,21918 -66399,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.066599965,22803 -66401,Cc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1ccccc1,0,0.61136705,1950 -66403,COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC,1,0.7656518,614 -66437,CCOC(=O)N1CCC(N2CCN(Cc3ccccc3)C(CCO)C2)CC1,0,0.14135036,18247 -66441,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(C)c1,0,0.14075536,18291 -66456,CC(=N/O)/C(C)=N\NC(=O)c1ccccn1,0,0.21771708,12870 -66457,CP(=O)(O)CN1CCCCC1,0,0.21685524,12932 -66462,CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.39512178,5749 -66463,COCCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.3172484,8164 -66466,Fc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.27510333,9902 -66497,CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO,0,0.30483878,8596 -66515,COc1cccc(CC2(CO)CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1,0,0.33093742,7674 -66517,CC(C)Oc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,0,0.16799864,16275 -66548,Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1C,0,0.73386556,815 -66556,CC(C)C(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1,0,0.083274774,22057 -66562,CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.34548223,7186 -66566,Cc1ccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.22667061,12321 -66574,CCOc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,0,0.24205026,11480 -66599,CC(=O)NN1C(=O)c2ccccc2NC1c1ccco1,0,0.17783634,15551 -66600,COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.2635329,10424 -66604,COc1cc2c(cc1[N+](=O)[O-])n(C(C)C)c(=O)n2C(C)C,0,0.3167703,8177 -66638,O=C(CCc1nnc(CCCCc2ccccc2)o1)N(CCO)Cc1ccccc1,0,0.15741149,17047 -66640,CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1,0,0.4546333,4422 -66653,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccoc3)C2)cc1C,0,0.22253126,12559 -66689,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2Cl)cc1,0,0.42343572,5069 -66694,COCc1cc(C)nc(Oc2ccccc2)c1C#N,0,0.4862535,3797 -66734,Cc1ccc2nc(-c3ccccc3)c(CC(=O)O)c(C(=O)O)c2c1,0,0.45563477,4393 -66739,CN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.5842783,2256 -66741,CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1,0,0.192677,14489 -66743,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.14943115,17625 -66776,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17587194,15710 -66802,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.20653506,13585 -66838,COc1cc2c(cc1OC)C(C(=O)NCCN(C)C)C(c1cccs1)N(C)C2=O,0,0.16470595,16519 -66841,CCOC(=O)NNC(=O)C1CCC(C)CC1,0,0.06175054,22932 -66849,CC(C)CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C,1,0.24289685,11438 -66856,COC(=O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.6383999,1654 -66869,COc1ccc(OC)c(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c1,0,0.27265337,10014 -66881,COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(Cl)cc1,0,0.51011264,3372 -66886,CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccco1,0,0.41133597,5348 -66950,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCC(C)CC2)c(OC)c1,0,0.120546095,19757 -66951,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.30265146,8695 -66968,Cc1nc(-c2ccc(C(=O)Nc3cccc(Br)c3)cc2)cs1,0,0.37608206,6261 -66971,CC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.21800049,12851 -66988,COc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC,0,0.19044068,14627 -67015,COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(OC)c1,0,0.21108703,13294 -67023,CCOC(=O)CC(N)c1cccc([N+](=O)[O-])c1,0,0.21661887,12945 -67035,Cc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1,0,0.33230725,7634 -67039,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1,0,0.17891319,15482 -67040,CCCCc1ccc(NC(=S)NCC2CCCO2)cc1,0,0.24110876,11550 -67047,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)c(F)c3)c(=O)c3sccc32)cc1OC,0,0.22821276,12233 -67056,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1c(F)cccc1F,0,0.25462407,10835 -67057,CCOC(=O)C1CCCN(C(=O)c2cc3cc(Br)ccc3oc2=O)C1,0,0.11578699,20112 -67059,Clc1ccc(SCCCN2CCCCC2)cc1,0,0.53500485,2988 -67090,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,0,0.13220161,18925 -67098,CCc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.28767842,9329 -67103,CCc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.17509274,15760 -67125,Cc1ccccc1-n1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O,0,0.3694845,6451 -67140,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.37562713,6276 -67145,CCOc1ccc(NC(=O)COc2ccccc2)c([N+](=O)[O-])c1,0,0.20653315,13586 -67147,CCC(C(=O)Nc1ccc(C)cc1)c1ccccc1,0,0.3623051,6659 -67166,COc1ccc(CCNC(=O)CSc2nc(N)cc(=O)[nH]2)cc1OC,0,0.07455594,22483 -67191,C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.3127906,8303 -67199,CCOc1cc(NC(=S)NCCc2ccccc2)c(OCC)cc1NC(C)=O,0,0.3119561,8345 -67201,COc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1,1,0.29117823,9181 -67206,CN(C)C1(CNC(=O)c2ccc(S(C)(=O)=O)cc2)CCCCC1,0,0.14124106,18253 -67211,CC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1,0,0.24158408,11515 -67232,CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.3824113,6056 -67235,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1Cl,0,0.29269892,9113 -67260,CC(C)C(=O)Nc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1,0,0.37784737,6208 -67267,COc1ccccc1NC(=O)c1cc(C)oc1C,0,0.25731137,10706 -67292,CC(=O)Nc1cc(Br)ccc1O,1,0.16459446,16526 -67299,COCCSc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.19626595,14240 -67324,CCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.17885102,15489 -67356,Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1,0,0.57129586,2448 -67357,COc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1,0,0.10873498,20581 -67381,CCc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20760988,13515 -67410,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3C)n2)n1,0,0.45808104,4342 -67437,CC1CC(C)CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.5755732,2386 -67453,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.08977772,21715 -67454,Cc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.10024316,21081 -67467,COc1cccc(CNC(=O)CCC2CCCN(C/C=C/c3ccccc3OC)C2)c1,0,0.2993024,8844 -67469,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccon2)CC1,0,0.24358065,11402 -67494,COc1cccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2CCO)c1,0,0.41563886,5245 -67521,CC(C)=CCN1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.32225055,7985 -67534,CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1,0,0.23899339,11658 -67571,C=C(C)[C@@H]1CC=C(CN2CCC(CCOC)(C(=O)OCC)CC2)CC1,0,0.22166985,12616 -67625,OCC1(Cc2ccccc2)CCCN(Cc2cnn(-c3ccccc3)c2)C1,0,0.43537378,4812 -67666,COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1Cl,0,0.2548962,10819 -67670,Cc1nonc1CC(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.08668136,21879 -67703,O=C(O)CCC(=O)NNc1ncnc2ccccc12,0,0.10386222,20863 -67709,CCOc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3829899,6045 -67815,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(O)C2)c(C)s1,0,0.5766014,2371 -67826,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.13811992,18484 -67840,CCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1,0,0.6053425,2020 -67856,Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12,1,0.67410505,1333 -67888,Cc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.5123933,3345 -67891,CCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.24130946,11536 -67902,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12,0,0.68318814,1246 -67910,COCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.07337633,22535 -67923,CCOc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,0,0.15068185,17534 -67939,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccco1,0,0.3133446,8282 -67999,O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccnc1,1,0.78610843,514 -68030,COc1cc(OC)c(C(=O)NCC2CCCO2)cc1OC,0,0.1586059,16957 -68078,NS(=O)(=O)c1cccc(N2CCNCC2)c1,0,0.2047413,13702 -68089,Cc1c(Cl)cccc1NC(=O)Cn1c(-c2ccc(F)cc2)noc1=O,0,0.57412285,2410 -68110,Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1,0,0.45128757,4491 -68130,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C(C)=O)c1ccc(C)cc12,0,0.07956733,22259 -68145,CC(C)C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.10403656,20853 -68155,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1,0,0.35427037,6890 -68167,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.35194692,6970 -68188,Cc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1,0,0.3217716,8001 -68189,Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1,0,0.22371356,12500 -68192,CCCC(=O)N1CCC(O)(c2cccc(F)c2)CC1,0,0.1400166,18343 -68196,CC(=O)Nc1ccc2nc(NC(=O)COc3cccc(C)c3)sc2c1,0,0.48592755,3806 -68205,COCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12,0,0.46282148,4252 -68243,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.08822174,21807 -68252,COC(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.3513675,6991 -68259,COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1C(=O)O,0,0.06793997,22752 -68266,O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1,0,0.17169653,15994 -68270,Cc1sc(N)c(C(=O)c2ccccc2Cl)c1C,0,0.56715506,2513 -68272,CCCC[n+]1c(C)sc2ccc(C)cc21,0,0.36839166,6482 -68298,Cc1ccccc1CN1CCN(Cc2ccccc2)CC1,0,0.35625556,6833 -68301,CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(N)=O,0,0.3029686,8683 -68306,COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)cs2)cc1,0,0.47402704,4017 -68308,COc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F,0,0.2676233,10223 -68321,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)[nH][nH]c1=O,0,0.5599671,2631 -68375,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.2907624,9197 -68377,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1,0,0.3027374,8691 -68400,O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1,0,0.30735737,8496 -68401,COCCN(C(=S)Nc1ccccc1OC)C1CCN(C(C)C)CC1,0,0.20718879,13540 -68430,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N,0,0.27376375,9972 -68431,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)c1N,0,0.21793674,12858 -68468,CC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1,0,0.450423,4516 -68490,CCCCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.4479158,4568 -68499,CN(c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.25770086,10690 -68532,COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)O)cc1,0,0.21982329,12720 -68534,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.60039985,2071 -68539,CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1,0,0.43725282,4771 -68540,O=C1CCC(c2ccccc2)=NN1,0,0.28301933,9538 -68544,CCOC(=O)c1ccc(NC(=S)NN)cc1,0,0.22916868,12180 -68547,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(C)c1C,0,0.5038538,3475 -68549,OCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.19404164,14379 -68550,CCn1cc(C(=O)OC)c(=O)c2ccc(C)nc21,0,0.19137429,14569 -68554,Cc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.57185286,2440 -68582,COc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1,0,0.10339527,20896 -68589,C=CCOC(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.22316746,12528 -68596,Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.24649493,11249 -68602,CCC(CC)C(=O)Nc1cccc(C(=O)NCCc2ccccc2)c1,0,0.16392161,16573 -68629,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccncc1,0,0.11098818,20442 -68684,CCCCS(=O)CC(COC)OC(=O)c1ccccc1,0,0.22131598,12630 -68707,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.099560566,21131 -68712,CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.16907461,16190 -68721,Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.20702504,13548 -68749,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.07300048,22546 -68750,CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.14022517,18331 -68754,CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.15571469,17176 -68791,CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.26905283,10164 -68816,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1,0,0.3274638,7799 -68847,COCCNCCCCSc1ccc(Cl)cc1,0,0.3996735,5631 -68891,COc1ccccc1CC(=O)Nc1ccc(Cl)cc1C(=O)O,0,0.11987454,19812 -68896,CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.18855467,14757 -68899,COc1ccccc1Nc1cc(N2CCOCC2)c2nonc2c1[N+](=O)[O-],0,0.60213953,2058 -68914,COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2)cc1Br,0,0.124474406,19467 -68919,O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl,0,0.4903186,3725 -68930,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.3704931,6429 -68935,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F,1,0.30016807,8802 -68938,COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2Br)cc1OC,0,0.26102987,10538 -68949,CC(=O)Nc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1,0,0.26717615,10237 -68951,O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.31567475,8206 -68965,COc1ccc(C(C)NC(=O)c2ccccc2Br)cc1OC,0,0.24317239,11426 -68967,COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(C)cc1,0,0.2188864,12793 -68980,Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2Br)cc1,0,0.19745727,14167 -68981,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.19201285,14531 -68983,Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.0887575,21778 -68987,CC(C(=O)Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.22533254,12411 -69009,Cc1ccc(C(=O)NCCc2n[nH]c(=S)n2C)cc1,0,0.15108827,17500 -69020,CCOc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O,0,0.5996054,2081 -69027,COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)S(C)(=O)=O,0,0.25861272,10651 -69045,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC,1,0.12790371,19248 -69062,Cc1ccc(NCC(=O)N/N=C\c2cccc(O)c2)cc1,0,0.4352156,4817 -69068,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,0,0.40308166,5544 -69080,CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.16993862,16131 -69087,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccncc1,0,0.27858865,9724 -69091,O=C(O)CCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.25552285,10788 -69104,O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1,0,0.59971386,2079 -69113,O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C1C=CC2C12CC2,0,0.5764124,2373 -69126,CSc1cccc(NC(=O)C(C)C)c1,0,0.14417915,18004 -69147,O=C(Cc1ccc(Br)cc1)NNC(=O)Nc1ccc(Cl)cc1,0,0.22287281,12541 -69174,Cc1onc(C(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.20632146,13604 -69177,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1,1,0.26509267,10351 -69195,CCOCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.34615895,7163 -69202,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(SC)cc1,0,0.18369712,15120 -69208,COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C\C(=O)O,0,0.15415026,17276 -69217,Cn1c(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])nnc1-c1ccccc1,0,0.22917816,12179 -69221,Cc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1,0,0.32643953,7832 -69237,CCN(CC)c1ccc(C=O)o1,0,0.5982188,2095 -69240,COC(=O)c1cccc(NC(=S)N2CCOCC2)c1,0,0.103649326,20878 -69251,Nc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.32142055,8016 -69286,CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.23075218,12082 -69301,CCn1c2ccccc2c2cc(/C=N/O)ccc21,0,0.71475184,981 -69318,Cc1nnc2sc(SCc3ccc(Br)cc3)nn2c1=O,0,0.2435694,11404 -69323,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(C(F)(F)F)C1,0,0.29415113,9048 -69324,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCCc1ccccc1,0,0.43809357,4752 -69328,S=C(NCc1ccccc1)N1CCCCC1,0,0.21609461,12986 -69357,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC(OC)OC)ccc2c1=O,0,0.11903876,19867 -69364,COc1cc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC,0,0.33881646,7412 -69406,COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.20478804,13700 -69415,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1,0,0.16505282,16487 -69440,O=C(Nc1ccccc1Cl)c1ccccc1,0,0.26932922,10152 -69443,COc1ccccc1NC(=O)C[n+]1ccccc1,0,0.14704363,17788 -69461,CC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C1CCCO1,0,0.29595605,8975 -69486,CCCCSc1nc(O)cc(=O)n1CC,0,0.19442311,14359 -69500,Cc1ccc(CSCC(=O)Nc2ccccc2F)cc1,0,0.26502252,10356 -69501,CC(SCc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.24344346,11411 -69520,CCOc1ccccc1NC(=O)Nc1cc(C(=O)O)ccc1C,0,0.1655272,16453 -69549,C=CCN(CC=C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.44804326,4564 -69566,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.14980857,17592 -69569,O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14020334,18333 -69586,CCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.07129532,22624 -69596,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1,0,0.12199329,19670 -69608,O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br,0,0.4214572,5113 -69629,COc1ccccc1/C=C/C(=O)OCCCN(C)C,0,0.4073304,5434 -69630,CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)o1,0,0.29225335,9132 -69641,CCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,0,0.15579171,17165 -69670,CN(C)c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.2689548,10171 -69672,Cc1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.114323296,20206 -69677,COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1,0,0.35678855,6818 -69707,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(C)cc2)cc1,0,0.08588591,21917 -69722,CC(C)CCNC(=O)CCn1c(=S)oc2ccccc21,0,0.124464005,19468 -69738,Cc1ccc(N=Cc2cc(Br)cc(Cl)c2O)cc1,0,0.7225585,912 -69739,COc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1O,0,0.45485678,4417 -69748,O=C(Nc1cccc(F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.21146311,13272 -69778,Cc1ccc(CC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2C)cc1,0,0.3332288,7594 -69793,COc1ccc(C2=CC(=O)CC(c3ccccc3)C2)cc1,0,0.66007674,1458 -69809,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1,0,0.26373196,10416 -69854,O=C(Nc1nnc(-c2cccnc2)o1)c1ccccc1Cl,0,0.24232662,11469 -69878,COc1cccc(-c2cc(=O)[nH][nH]2)c1,0,0.27190363,10055 -69902,CCc1cccc(CC)c1NC(=O)c1ccccc1,0,0.22421078,12473 -69942,Cc1cccc(NC(=S)NCc2cccs2)c1,0,0.28353047,9519 -69944,CC(=O)Nc1ccccc1C(=O)OCc1ccc(F)cc1,0,0.24948844,11080 -69948,CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1,0,0.35741404,6805 -69952,CCSc1ccccc1C(=O)NC1CCCCC1,0,0.20213954,13888 -69964,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)=C(O)C1,0,0.17960119,15426 -69965,CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.095682755,21378 -69971,COc1cc(COCC(O)CN2CCc3ccccc3C2)cc(OC)c1OC,0,0.45454016,4426 -69988,CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1,0,0.70784795,1040 -69989,OC(COc1ccc2c(c1)OCO2)CN1CCN(c2ccc(F)cc2)CC1,0,0.4136116,5290 -70003,COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1OC,0,0.3394066,7394 -70034,Cc1cc(C)cc(C(=O)NCCCc2ccccc2)c1,0,0.27919173,9704 -70037,O=C(Nc1ccccc1F)c1ccc(Cn2cc(Br)cn2)cc1,0,0.32557625,7863 -70048,Cc1ccc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c1,0,0.3391568,7402 -70073,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cccc(C(C)=O)c1,0,0.2764508,9832 -70100,COc1cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1OC,0,0.28108647,9633 -70108,COC(=O)c1cc(NC(=O)C2CC(=O)NC(=NCc3ccc(OC)cc3)S2)cc(C(=O)OC)c1,0,0.19361657,14415 -70120,CNCCCOc1cc(C)cc(C)c1C,0,0.30138424,8745 -70121,CNCCCOc1cccc(Oc2ccccc2)c1,0,0.35211068,6963 -70151,O=C(Nc1ccc(Cl)c(Cl)c1)N1N=CCC1c1ccccc1,0,0.39636663,5720 -70153,CCNC(=O)Nc1ccccc1C(=O)OC,0,0.1508635,17516 -70156,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1,0,0.41756797,5198 -70158,COC(=O)Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.2830442,9536 -70166,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S,0,0.40970716,5383 -70190,O=C(O)CCC(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.06949327,22695 -70202,Cn1ccnc1C(O)(c1ccccc1)c1ccccc1,0,0.36225623,6662 -70203,CCC(C)NC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.14670563,17821 -70210,CCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.27163127,10067 -70228,COc1ccc(OC(=O)c2ccc(Cl)cc2)c(C(C)=O)c1,0,0.40110677,5590 -70229,CCCC[N+](CC#Cc1ccccc1)(CCCC)CCCS(=O)(=O)[O-],0,0.4718426,4065 -70233,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccccc1,0,0.064842574,22847 -70246,O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O,0,0.37182543,6389 -70283,CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccccc2)c1,0,0.41439238,5275 -70300,CC(C)CNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13196306,18938 -70308,COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC,0,0.59858495,2092 -70311,COc1nc(-c2ccccc2)nc(C)c1CC(=O)O,0,0.31304958,8290 -70320,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.22719716,12291 -70336,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.36138788,6690 -70339,CCOC(=O)C1(C)C=C(Nc2ccc(C)cc2)C(=O)N1c1ccc(C)cc1,0,0.24138051,11527 -70344,COc1ccc2nc(SCCN(C)C)[nH]c2c1,0,0.22746626,12275 -70349,Nc1ccc2c(c1)Nc1ccccc1CC2,0,0.48587266,3809 -70355,CC(C)(C)c1ccc(C(=O)NCCN2CCCC2)cc1,0,0.24740112,11199 -70359,CCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09152149,21609 -70370,C=CCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.5154618,3301 -70372,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.34941655,7050 -70374,CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1,0,0.2642102,10396 -70383,C/C(=N\NC(=O)COc1ccccc1)c1ccc(O)cc1,0,0.29234838,9130 -70394,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.10580395,20745 -70400,Cc1nc(-c2ccccc2)sc1C(=O)O,0,0.20989831,13361 -70421,COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1,0,0.6078609,1992 -70429,O=Cc1cc(N=Nc2ccccc2Cl)ccc1O,0,0.65063447,1549 -70430,CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.23295254,11956 -70444,NNC(=O)c1cc(O)c(O)c(O)c1,0,0.21319106,13164 -70452,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1C,0,0.071581624,22606 -70459,CC1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.22210422,12586 -70466,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CCCC2=O)N1,0,0.6604962,1457 -70561,O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.3440016,7237 -70568,N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)O,0,0.62962306,1738 -70605,COc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1,0,0.5827996,2280 -70617,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1,0,0.302701,8694 -70631,O=C(Nc1nccs1)c1ccccc1,0,0.18562171,14962 -70641,CCCCn1nnnc1SCC(=O)c1ccccc1F,0,0.20685187,13569 -70658,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1-n1cnnn1,0,0.15724061,17062 -70664,N#C/C(=N\O)c1nc2ccccc2s1,0,0.4898851,3740 -70680,CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1,0,0.29153216,9161 -70681,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.20637469,13599 -70703,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1,0,0.22242728,12566 -70715,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1)CS(=O)(=O)C2,0,0.14772694,17742 -70730,O=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1C=Nc1ccc(F)cc1,0,0.61991775,1841 -70749,COc1ccc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc1OC,0,0.1289646,19171 -70758,Cc1nn(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Cl,0,0.23678151,11761 -70804,COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)cc1,1,0.86959577,179 -70825,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cccc(O)c1,1,0.8989934,109 -70826,O=C(CC(c1ccc(F)cc1)c1ccco1)Nc1nccs1,0,0.31690228,8174 -70841,O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.24091433,11561 -70871,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.07534544,22442 -70884,COc1ccccc1NC(=O)N1CCCC1C(=O)NCC1CCCO1,0,0.13457765,18746 -70902,Cc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccc(F)cc3)c2c1,0,0.31442255,8246 -70911,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.16201523,16721 -70915,Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1C,0,0.22850892,12213 -70918,CC1=NN(C(C#N)c2ccccc2)C(C)(C)C1,0,0.28595763,9404 -70936,CC(C)(C)c1ccc(O)c(N=Cc2cc(Br)ccc2O)c1,0,0.8441196,277 -70942,COc1cccc(C2(O)CCN(CC(=O)Nc3nc(C)cs3)CC2)c1,0,0.2754947,9883 -70955,CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CCO,0,0.44269547,4661 -70973,O=C(Nc1cccc(F)c1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.17918985,15460 -70981,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.2854348,9430 -70983,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.22517677,12422 -70986,Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1,0,0.5021119,3501 -70998,COc1cccc(CC2(CO)CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.17788036,15548 -71063,Cc1ccccc1-c1nnn(C/C(N)=N/O)n1,0,0.15677266,17100 -71091,COc1ccccc1C(=O)NNC(=O)C(=O)NC(C)C,0,0.09534443,21407 -71117,COc1ccc(O)c(CN2CCCC(C(=O)c3ccccc3SC)C2)c1,0,0.3930908,5787 -71120,CC1CCCCN1C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.14685751,17808 -71129,Cc1cccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c1,0,0.49313053,3666 -71136,CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C,0,0.71563673,973 -71147,N/C(=N\OC(=O)/C=C/c1ccccc1)c1cccnc1,0,0.27617526,9850 -71164,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.2936526,9072 -71170,CC(C)N(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1,0,0.24195963,11488 -71195,O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.5996168,2080 -71196,Cc1cc(/C=N/NC(N)=O)c(C)n1C1CCCCC1,0,0.25899768,10631 -71197,Cc1cccc(/C(N)=N/OC(=O)Cc2ccccc2)c1,0,0.18949747,14696 -71202,CSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1,0,0.45794344,4343 -71213,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.1709791,16046 -71220,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.14702749,17789 -71243,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.083198145,22062 -71250,Cc1cc(C)cc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.14101839,18273 -71251,COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1Cl,1,0.6400927,1643 -71256,CCOC(=O)c1c(C)n(CC(O)CN(C)C)c2cc(Br)c(OC)cc12,0,0.5604107,2624 -71263,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)no1,1,0.31919912,8100 -71264,CCC(C(=O)Nc1nc(C)c(C(=O)OC)s1)c1ccccc1,0,0.3126043,8314 -71272,Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-],0,0.25566906,10779 -71273,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.58106613,2312 -71283,CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.3519352,6972 -71284,CCCN1CCC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.259275,10619 -71337,O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.14174114,18205 -71350,Cc1cc(NC(=O)COc2c(C)cccc2C)no1,0,0.20856534,13449 -71353,CC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.1479264,17731 -71361,COC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-],0,0.2735859,9975 -71371,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)s1,0,0.4937182,3657 -71373,Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1ccccc1Cl,0,0.16567332,16444 -71398,Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C)c2ccc(Cl)cc21,0,0.5216128,3195 -71401,COc1ccc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)c1,0,0.07818266,22326 -71412,C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.37312964,6348 -71423,Cc1cccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c1,0,0.5129666,3338 -71433,Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.2616357,10515 -71434,Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3O)C2)cc1,0,0.64959896,1553 -71435,CCc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(OC)n1,0,0.14090253,18278 -71443,COc1ccccc1/C=N/NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.42887753,4953 -71447,Cn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21,0,0.31520307,8221 -71528,CN(C(=O)NC1CCCCC1)c1ccccc1,0,0.19872445,14096 -71536,COCCSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.1826341,15205 -71541,O=C(Nc1cnccn1)Nc1ccccc1Cl,0,0.25946188,10604 -71548,COc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.4922851,3681 -71563,Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2,0,0.22990087,12130 -71565,COCCNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.25149068,10987 -71578,Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.42076278,5124 -71587,Cc1cc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc(C)c1O,1,0.4078511,5421 -71589,O=C(NCCN1CCCC1)c1cccc(Cl)c1,0,0.19394353,14393 -71590,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1F,0,0.4257021,5008 -71594,Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1,0,0.45987275,4304 -71600,Cc1ccccc1CS(=O)(=O)CCC(=O)O,0,0.12274047,19609 -71611,O=C(Cc1cccs1)N1CCN=C1SCc1ccc(F)cc1,0,0.2317463,12020 -71613,COCCNC(=O)C(C)Oc1ccccc1,0,0.13711949,18567 -71619,CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.2061034,13619 -71639,CCC(C)N1CCNCC1,0,0.16706769,16360 -71679,CS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.17074479,16065 -71681,CCSC1=NCCN1S(=O)(=O)c1ccccc1,0,0.17610694,15697 -71709,CCCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,0,0.2961441,8966 -71735,CC(C)=CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.54023504,2929 -71747,CCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.26594004,10299 -71773,COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O,0,0.29017952,9220 -71783,C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2,0,0.7043625,1070 -71785,CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27007115,10128 -71786,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1,0,0.5936721,2143 -71825,Cc1cc(C)cc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.34779695,7106 -71844,CC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1,0,0.2014173,13932 -71878,CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(CC)CC1,0,0.21389924,13117 -71898,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)cc1,0,0.09183625,21588 -71932,COc1cc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc(OC)c1O,0,0.6578215,1483 -71957,COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccccc2F)cc1,0,0.47281376,4041 -71988,N#CC1=C(N)Nc2ncnn2C1c1ccc([N+](=O)[O-])cc1,0,0.31433302,8248 -71995,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1COc1ccc(F)cc1,0,0.8264106,338 -71997,Cc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)s1,0,0.5357629,2978 -72020,COc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)c([N+](=O)[O-])c1,0,0.20500325,13685 -72025,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.63326955,1701 -72027,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.1427345,18120 -72036,CCOC(=O)c1ccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)cc1,0,0.5054408,3445 -72043,NC(=S)c1cc2cc(Br)ccc2oc1=O,0,0.43181908,4890 -72046,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.3570941,6816 -72047,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.106728725,20693 -72066,CC(=O)CSc1nc(N(C)C)nc(N(C)C)n1,0,0.17753637,15572 -72134,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1,0,0.51136976,3356 -72140,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.16257316,16680 -72145,Cc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4ccccc4O)cn3)c([N+](=O)[O-])c2)c(C)c1,0,0.6370038,1666 -72156,O=C(Cn1cnc2ccccc2c1=O)Nc1nc2ccccc2s1,0,0.3800237,6142 -72168,Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])CCC2,1,0.52827126,3089 -72210,NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1,0,0.3419583,7296 -72211,CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1,0,0.353301,6916 -72212,NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1,0,0.78662497,511 -72216,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1sc2cc(Cl)ccc2c1Cl,0,0.8636196,203 -72223,COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1,0,0.60636556,2008 -72261,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-],0,0.6273811,1760 -72266,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1,0,0.2884649,9296 -72282,COc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0,0.30353713,8654 -72290,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1,0,0.33953032,7388 -72304,O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1F,0,0.12918955,19152 -72328,O=C(Oc1ccc(Br)cc1)c1n[nH]c(=O)c2ccccc12,0,0.4125171,5322 -72347,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,0,0.20614915,13615 -72372,CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1[N+](=O)[O-],0,0.27409977,9956 -72373,COc1ccccc1/C=C/C(=O)Nc1cccc(C(C)=O)c1,0,0.5707436,2455 -72376,CC/C(C)=N/N1C(=O)c2ccccc2NC1(C)CC,0,0.25260085,10928 -72390,CCC(CC)NC(=O)CC(c1ccccc1)c1ccccc1,0,0.22894162,12190 -72391,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cn1,0,0.43875685,4736 -72416,COc1ccc(NC(=S)NCCCN2CCCC2=O)c(OC)c1,0,0.11906433,19862 -72428,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,0,0.3122415,8334 -72430,CCn1c(-c2ccncc2)n[nH]c1=S,0,0.15234539,17409 -72448,N#C/C(=C\c1cccnc1)C(=O)Nc1cccc(Cl)c1,0,0.5326113,3026 -72454,Cc1ccc(NC(=O)CSc2nnc(/N=C/N(C)C)s2)cc1,0,0.28473306,9466 -72467,Cc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.12013229,19793 -72482,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1,0,0.48194608,3863 -72486,Cc1nc2ccccc2c(=O)n1/N=C/c1ccco1,0,0.32418805,7915 -72494,COc1ccccc1NC(=O)CCC(=O)OCc1ccc(Cl)cc1,0,0.1939031,14394 -72499,Cn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.2991688,8850 -72546,CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1,0,0.2718481,10058 -72550,N/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,0,0.29300037,9105 -72572,CCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1,0,0.38504383,5999 -72573,O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1,0,0.41229278,5326 -72574,Cc1ccc(N2CCN(/N=C/c3ccc(C)o3)CC2)cc1,0,0.31126857,8366 -72575,CSc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.26003927,10580 -72581,CC(=O)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.1508244,17521 -72587,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1,0,0.22462568,12450 -72593,O=C(O)CCC(=O)Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1,0,0.12138758,19710 -72596,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)CC1,0,0.083278485,22056 -72614,COc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O,0,0.24433014,11364 -72622,O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3F)c2nc1=O,0,0.21897358,12785 -72649,Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C,0,0.20155175,13922 -72670,CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1,0,0.32416248,7916 -72671,CCOCCCNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.0659078,22819 -72708,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1Cl,0,0.111640945,20400 -72710,O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1cccc(C(F)(F)F)c1,0,0.33165938,7650 -72717,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.18744805,14833 -72733,CC(=O)c1cccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)c1,0,0.17289497,15931 -72771,Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1,0,0.54923797,2791 -72804,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCC3CCCO3)cc2)c1,0,0.17257744,15950 -72815,O=C(O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.19946156,14052 -72817,COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1,0,0.18617214,14923 -72818,COC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1,0,0.33401975,7565 -72825,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(SC)cc2)n1,0,0.13612801,18635 -72829,COCCNC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.08652412,21886 -72831,COc1ccc(C2(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CCCC2)cc1,0,0.16634823,16406 -72843,Cc1c(Br)ccc(NC(=O)COc2ccccc2C(N)=O)c1C,0,0.20468587,13707 -72871,Cn1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.19736712,14173 -72888,COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C,0,0.20024697,14009 -72901,COc1ccc(NC(=S)NNC(=O)c2cccnc2)cc1OC,0,0.10115702,21028 -72962,COc1ccc(OC)c(C(C)NC(=O)Nc2ccccc2)c1,0,0.25592828,10762 -72964,CCC1CCCCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.24406211,11378 -72974,Cc1ccc(C(C)C)c(OCC#CCN2CCCC2)c1,0,0.27503327,9905 -73007,CCOC(=O)c1ccc(NC(=O)NCc2ccc(OC)cc2)cc1,0,0.32819256,7780 -73023,O=C(Nc1ccc(Br)cc1)N1CCCCC1,0,0.17422771,15826 -73063,COc1ccc(OC(=O)COc2ccc(C)cc2)cc1,0,0.36850777,6477 -73071,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1C,0,0.35528877,6855 -73076,CNC(=O)C(=O)Nc1ccc(C)cc1C,0,0.14578858,17882 -73091,COc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1OC,0,0.23090304,12074 -73108,Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.08532658,21948 -73115,CCOc1cc(C(N)=O)cc(Br)c1OCc1ccccc1,0,0.43439627,4832 -73119,COc1ccc(NC(=S)NCc2ccccn2)cc1OC,0,0.14916386,17645 -73127,COc1cc(CO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.3438155,7243 -73133,COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1,0,0.23034011,12101 -73144,COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.39826372,5670 -73146,COc1cc(C(=S)N2CCCC2)cc(OC)c1OC,1,0.22864377,12205 -73156,CCOc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.41485882,5268 -73183,COc1c(Cl)ccc(Cl)c1C(=O)NC(=S)N1CCOCC1,0,0.1438491,18030 -73196,CCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OC,0,0.18424185,15079 -73208,COc1cccc(C(C)NC(=S)NCc2ccc(Cl)cc2)c1,0,0.4695421,4109 -73216,CC(C)(C)OC(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.15497681,17221 -73229,COCCNC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C,0,0.28542495,9433 -73238,COc1ccccc1C(=O)NNC(=S)Nc1ccccc1,0,0.2448363,11330 -73249,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1,0,0.114888035,20172 -73252,COc1cccc(NC(=O)Nc2cc(Cl)ccc2C)c1,0,0.40460783,5503 -73263,CC(C)(C)CC(=O)NC(=S)NCc1ccco1,0,0.21664515,12942 -73265,CC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.180563,15357 -73271,CC(=O)NC(=S)NNC(=O)CCc1ccccc1,0,0.1613947,16765 -73284,CCOc1ccccc1-n1c(C)cc(C=O)c1C,0,0.5869097,2221 -73301,O=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br,0,0.3027263,8692 -73310,COCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.45638984,4374 -73312,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2F)oc1NCc1cccnc1,0,0.5611955,2604 -73319,Cc1cccc(C)c1N(Cc1ccccc1F)S(C)(=O)=O,0,0.40344456,5534 -73355,CNc1ccc(SC#N)cc1,0,0.38241157,6055 -73360,COc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1,0,0.10803755,20618 -73373,CCOc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.18650874,14895 -73381,O=C(Nc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1,0,0.19285499,14470 -73394,O=C(NCCc1ccccc1)c1n[nH]c2ccccc12,0,0.26800278,10210 -73411,COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1,0,0.22106272,12641 -73416,CCNS(=O)(=O)c1ccc(CCC(N)=O)cc1,0,0.15126483,17479 -73428,Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1,0,0.5029879,3486 -73429,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.37067527,6422 -73432,CSc1ccccc1C(=O)Nc1ccc(C)cc1C,0,0.24429211,11365 -73455,COc1cccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1,0,0.114683874,20185 -73460,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,0,0.41056463,5365 -73465,Cc1ccccc1NC(=O)N1c2ccccc2CC1C,0,0.28714272,9352 -73484,CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC,0,0.14033191,18322 -73486,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.45127302,4492 -73503,COCCCNC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.31244048,8324 -73517,CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21,1,0.71222466,1005 -73520,CNCc1ccccc1OCc1ccc(F)cc1,0,0.4139794,5282 -73556,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1,0,0.33841538,7421 -73558,CCCN(CCC)S(=O)(=O)c1ccc(Cl)c(OC)c1,0,0.29773054,8906 -73570,C=CCc1ccc(OCCCOc2ccc(C(=O)O)cc2)c(OC)c1,0,0.2115635,13262 -73574,COC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.3271498,7809 -73585,Cc1cccc(Nc2ncnc(N)n2)c1,0,0.2284833,12214 -73605,Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1,0,0.41181505,5336 -73619,Nc1ncnc(Nc2cccc(Cl)c2Cl)n1,0,0.48808572,3770 -73637,COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)C(C)C,0,0.15522441,17203 -73638,COc1ccccc1CNC(=S)Nc1cc(C)ccc1C,0,0.33094156,7673 -73647,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.18508846,15009 -73650,Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br,0,0.36866203,6472 -73651,CN(Cc1cnn(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.17802177,15541 -73660,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-],0,0.33609527,7492 -73671,CCCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.3619636,6673 -73678,O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br,0,0.11519291,20152 -73683,CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.5123478,3346 -73694,COc1ccc(C)cc1NC(=S)NN1CCN(C)CC1,0,0.19772962,14154 -73705,CNC(=S)Nc1cc(C)ccc1OC(F)F,0,0.21997754,12711 -73707,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1,0,0.16339733,16618 -73726,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1,0,0.46417564,4225 -73737,COC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.14241754,18147 -73741,C=CCNC(=O)Nc1ccc2nc(C)sc2c1,0,0.16987452,16134 -73751,COC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,0,0.140504,18306 -73762,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1F,0,0.19033034,14634 -73796,CC(=O)N(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3414673,7317 -73816,CN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1,0,0.42891833,4952 -73826,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.12311704,19576 -73832,COCCCNCC#CCOc1ccc(OC)cc1,0,0.20311858,13819 -73835,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.093711,21497 -73842,O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCCCC1,0,0.4361976,4800 -73867,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(Cl)cc2)cc1,0,0.27454856,9931 -73875,NC(=NC1CCCCC1)c1ccc(Cl)cc1,0,0.271434,10076 -73889,CC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1,0,0.17953542,15431 -73899,COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,0,0.20142907,13931 -73903,C=CCOc1ccc(Br)cc1CNC(C)(C)C,0,0.23692973,11755 -73907,CSc1ccccc1C(=O)NCc1ccc(C)cc1,0,0.2531488,10901 -73909,O=c1c2ccccc2nnn1Cc1ccc(Br)cc1,0,0.26835755,10192 -73924,CCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09932458,21148 -73930,CCNCc1ccccc1OCc1ccccc1,0,0.3302568,7699 -73932,CCNC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.27334246,9988 -73946,CSc1ccc(CNCC(O)c2ccccc2)cc1,0,0.3657503,6547 -73954,c1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.38053903,6122 -73956,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1,0,0.13047694,19041 -73972,COc1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1,0,0.46235996,4259 -73973,COc1ccccc1OCCCC(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.16830125,16248 -73983,COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1,0,0.33624226,7489 -73989,Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(O)c1,0,0.5831936,2271 -73999,CCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1,0,0.20664291,13582 -74040,CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.15069047,17533 -74045,Cc1nn(C(C)C(=O)NCc2ccco2)c(C)c1[N+](=O)[O-],0,0.14335592,18071 -74050,Cc1ccc(C(=O)NCCCNc2ccccc2[N+](=O)[O-])cc1,0,0.1889807,14729 -74052,Cc1ccc(C(=O)N2C(CC(=O)Nc3ccc(Cl)cc3)C(=O)NC3CCCCC32)cc1,0,0.15842234,16975 -74069,CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1,0,0.20289917,13843 -74074,COc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1,0,0.25071052,11031 -74137,CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.30248678,8708 -74148,CSc1cccc(N2CCN(CCCNC(=S)Nc3ccc(F)cc3)CC2)c1,0,0.41145372,5346 -74157,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1,0,0.16833371,16246 -74167,COc1cc(OC)cc(C(=O)NNC(=S)NCc2ccco2)c1,0,0.15452483,17251 -74169,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(Br)cc1,0,0.33221182,7639 -74177,Cc1c(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cccc1[N+](=O)[O-],0,0.27143103,10077 -74182,Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl,0,0.5327574,3023 -74186,FC(F)(F)c1cccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1,0,0.6405636,1634 -74196,COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1,0,0.4127412,5312 -74207,O=C(O)COc1ccccc1/C=C1\SC(=Nc2ccc(F)cc2)N(c2ccc(F)cc2)C1=O,1,0.7587529,659 -74209,Cc1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.38087156,6112 -74222,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.206412,13595 -74229,Cc1ccc(SC(C)C(=O)NCc2ccc(F)cc2)cc1,0,0.2473559,11204 -74262,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.2772288,9792 -74270,CCCCc1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.166148,16418 -74286,CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.24871954,11123 -74303,COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1Cl,0,0.47889924,3923 -74304,COc1ccc(CNC(=O)CSCc2c(F)cccc2Cl)cc1,0,0.387957,5926 -74307,COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1Cl,0,0.1922437,14515 -74315,NC(=O)CSc1nnc(SCc2ccc(F)cc2)s1,0,0.12851992,19203 -74316,CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.15179308,17438 -74322,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1,0,0.46429637,4221 -74327,CC1(C)C(=O)OC(/C=C\c2ccccc2)C(C)(C)C1=O,0,0.614649,1909 -74361,COC(=O)Cc1ccc(NC(=S)NC(C)(C)C)cc1,0,0.22028272,12694 -74400,Cc1ccc(NC(=O)CCC(=O)NNC(=O)NC2CCCCC2)c(C)c1,0,0.09151211,21611 -74420,CCc1c(C)nc(N)nc1N1N=C1SC(C(C)=O)C(C)=O,0,0.26694077,10251 -74439,NS(=O)(=O)c1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.15989706,16871 -74462,CCN(C(=S)Nc1cccnc1)c1ccccc1,0,0.24001868,11607 -74477,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21,0,0.21732163,12903 -74502,OCCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.3722687,6375 -74503,CN(CC(O)COc1ccccc1F)C1CCCCC1,0,0.23747654,11727 -74509,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(F)ccc1F,0,0.1649237,16498 -74542,CC(C)(C)NCC(O)Cn1cc(C=O)c2ccccc21,0,0.2821396,9582 -74546,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1,0,0.14881916,17670 -74550,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1,1,0.7340805,813 -74559,Cc1nc2ccccc2nc1OCc1cccc([N+](=O)[O-])c1,0,0.69327796,1165 -74573,S=C(Nc1ccccc1Cl)NC1CCCCCC1,0,0.27191857,10051 -74593,Cc1ccc(S(=O)(=O)N(c2ccc(Br)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.24456792,11346 -74596,Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1C,0,0.28189075,9592 -74608,CCOC(=O)c1ccc(NC(=S)N2CCCC(C(=O)OCC)C2)cc1,0,0.12727548,19290 -74620,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.16279767,16662 -74624,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2ccccn2)c(C)c1,0,0.08402338,22011 -74634,S=c1[nH]nc(CCSCc2ccccc2)n1-c1ccccc1,0,0.36603358,6540 -74652,COc1ccc(NC(=S)NCCNC(C)=O)cc1,0,0.19154252,14559 -74653,CCOc1ccccc1NC(=O)NCc1ccccc1F,0,0.2049503,13688 -74670,Cc1cccc(NC(=S)NCCc2ccccc2)n1,0,0.24758437,11194 -74765,COc1cc(CNCCO)cc(Br)c1OCc1ccccc1,0,0.5795795,2330 -74818,CCOC(=O)C1=C(CNC(C)(C)CC(C)(C)C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.2637553,10414 -74825,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1,0,0.21686079,12930 -74833,CCN(CC)CCNCc1cc(Cl)ccc1OCc1ccccc1F,0,0.5594485,2641 -74837,COc1ccccc1CNC(=O)C(C)Sc1ccc(C)cc1,0,0.20839497,13461 -74842,CCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1,0,0.18345006,15141 -74843,CC(C)(C)C(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.29454482,9027 -74851,CN1CCC(OC(=O)COc2ccc(Br)cc2)CC1,0,0.22396885,12484 -74873,O=C(NC(=S)NCCO)c1sc2ccccc2c1Cl,0,0.27184886,10057 -74900,Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1,0,0.22978726,12139 -74904,CCOc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1,0,0.2725596,10022 -74912,CCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(N)=O,0,0.18542022,14981 -74960,O=C(Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.15121323,17488 -74965,COc1ccc([N+](=O)[O-])cc1NC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.19839838,14114 -74974,Cc1cccc2c(C(=O)Nc3ccc(Br)cc3)cc(-c3ccccn3)nc12,0,0.89699733,116 -74989,COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,1,0.13715501,18564 -75004,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.24438973,11360 -75020,CCOc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.1467575,17816 -75030,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21545652,13018 -75032,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.47417873,4012 -75034,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.21743475,12896 -75057,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccccc1[N+](=O)[O-],0,0.17061943,16080 -75064,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1,0,0.07744484,22361 -75068,Cc1cccc2c(C(=O)Nn3cnnc3)cc(-c3ccccc3Cl)nc12,0,0.7144021,984 -75079,Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])c(Br)cc21,0,0.3233364,7942 -75084,COc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.48687744,3789 -75122,COc1ccc(C)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.23209973,11997 -75139,COc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1Cl,0,0.3440624,7234 -75142,CCc1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1,0,0.1206419,19753 -75145,CCOc1ccccc1CNCCNC(=O)c1nonc1N,0,0.19910674,14069 -75149,Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1,0,0.24167171,11508 -75172,CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.26713192,10239 -75176,Cc1nc2sc3c(c2c(=N)n1N)CCCC3,0,0.6103029,1965 -75179,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCCO1,0,0.13850625,18448 -75185,COc1cc(CNCCN(C)C)ccc1OCc1c(F)cccc1Cl,0,0.5195888,3222 -75186,COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1OC,0,0.21029912,13342 -75209,CC12CCC(C(=O)NCc3ccc(F)cc3)(OC1=O)C2(C)C,0,0.1049772,20793 -75231,COCCCNC(=O)c1ccccc1C(F)(F)F,0,0.16227797,16705 -75234,C=CCc1cc(OC)ccc1OCCOCCN1CCc2ccccc2C1,0,0.15534958,17194 -75243,COC(=O)c1sccc1NC(=O)COc1cccc(C)c1,0,0.16477622,16509 -75263,COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC1,0,0.102680676,20931 -75281,O=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O,0,0.40378487,5523 -75290,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.114854574,20173 -75314,O=C(CCCc1nc(-c2ccccc2Cl)no1)N1CCOCC1,0,0.07412427,22504 -75316,Cc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.28934103,9259 -75368,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F,0,0.31554025,8211 -75387,CC(C)(C)OC(=O)NNC(=O)Nc1ccccc1C(F)(F)F,0,0.10575763,20747 -75401,Cc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,0,0.24792638,11174 -75413,COc1cc(C2SCC(=O)N2CCN2CCCCC2)ccc1O,0,0.23593149,11808 -75438,Cc1cc(NC(=O)Nc2ccccc2F)ccc1Br,1,0.39809144,5674 -75448,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.12697428,19311 -75456,Cc1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.2928264,9108 -75482,COc1cc(C)ccc1OCCOCCOc1cccc2ccc(C)nc12,0,0.60323405,2049 -75491,COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.07554897,22434 -75527,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1,0,0.088891655,21769 -75529,CCCCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1,0,0.20298202,13834 -75550,CCOc1ccc(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c(OCC)c1,0,0.7627171,634 -75565,COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.3228725,7960 -75569,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1,0,0.64347965,1612 -75571,Cc1ccc2cc3c(nc2c1)N(c1ccccc1)CC3,0,0.7134636,993 -75574,COc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1,0,0.113676414,20257 -75578,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,0,0.47414812,4013 -75592,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.25102308,11014 -75612,COc1ccc(CNC(=O)C(C)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18002312,15399 -75615,S=C(Nc1cccnc1)Nc1ccccc1Br,0,0.22829576,12226 -75666,Cc1ccc(CCC(=O)Nc2ccccc2F)s1,0,0.2638511,10411 -75701,CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2,0,0.59452254,2133 -75718,O=C(Nc1cccc(O)c1)c1ccccc1[N+](=O)[O-],0,0.30451408,8613 -75727,Cn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.3179929,8138 -75733,O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1,0,0.14508514,17942 -75739,CCCCC(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.18695989,14865 -75753,CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1,1,0.28801775,9313 -75771,Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,0,0.25160974,10981 -75778,COc1cc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)cc1Cl,0,0.121470094,19704 -75780,COc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1,0,0.60969746,1969 -75783,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(N)=O,0,0.12301815,19584 -75788,CNc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1,0,0.29770973,8910 -75811,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,0,0.5776475,2355 -75823,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nccnc2c1,0,0.442751,4659 -75829,CCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1309138,19008 -75838,CCC(C)NCCOc1cc(C)cc(C)c1C,0,0.2620168,10495 -75861,COc1ccc(C(=O)c2ccccc2Cl)cc1OC,0,0.33747637,7449 -75868,C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)o3)c2c1=O,0,0.624626,1789 -75870,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.15906401,16924 -75872,COc1ccc(OCC(O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.25579423,10770 -75875,O=C1CCCC/C1=C/Nc1cccc(C(F)(F)F)c1,0,0.37702972,6238 -75881,CS(=O)(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-],0,0.2406245,11574 -75883,CCC(CC)N=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,0,0.39249277,5810 -75888,COc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1,0,0.19109091,14590 -75901,CC(=O)Nc1cccc(OCc2ccc(F)cc2)c1,0,0.32192042,7994 -75902,CN(C)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.3689513,6466 -75913,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.4433098,4651 -75924,Fc1ccc(NC(=S)Nc2cccnc2)c(Cl)c1,0,0.3171345,8168 -75926,CN(C)CCOCCOc1ccc(Cl)cc1Br,0,0.28593874,9406 -75934,N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.1425545,18135 -75952,COc1cc(CO)ccc1OCc1nnnn1-c1ccc(C)cc1,0,0.43671086,4785 -75961,COc1ccc(/C(N)=N/OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC,0,0.25420523,10856 -76010,C=CCN(CC=C)C(=S)Nc1ccc(OC)c(OC)c1,0,0.24217431,11476 -76056,COc1ccc(Cl)cc1NC(=S)NCc1cccnc1,0,0.3426742,7280 -76080,COc1ccc(OCC(Cn2cnc3ccccc32)OC(C)=O)cc1,0,0.3099784,8406 -76082,Cc1ccc(SCCC(=O)Nc2ccccc2Br)cc1,0,0.3513817,6989 -76107,Cc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,0,0.17780067,15555 -76130,O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1,0,0.28497562,9456 -76152,Cc1nn(Cc2ccc(C(=O)Nc3ccccc3F)cc2)c(C)c1Cl,1,0.6832384,1245 -76172,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OC)cc1,0,0.58756083,2210 -76178,O=C(CSc1ccccn1)Nc1ccc(Cl)cn1,0,0.16765022,16305 -76208,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)cc2)cc1,0,0.42504558,5021 -76220,COc1cccc(NC(=O)NCc2ccccc2F)c1,0,0.1847705,15030 -76257,CCCCNCc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1,0,0.42217517,5094 -76282,CC(Oc1ccc(Cl)cc1)/C(N)=N/O,0,0.2759994,9857 -76288,C=CCN1C2CCCC1CC(NC(=S)Nc1cccc(OC)c1)C2,0,0.17898238,15472 -76299,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,0,0.18188931,15265 -76320,CCN1CCN(C(=O)Nc2ccc(OC)cc2OC)CC1,0,0.116083644,20089 -76334,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1,0,0.14697228,17797 -76344,CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.17527877,15752 -76349,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1,0,0.13168904,18956 -76378,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.13784571,18506 -76380,COc1ccccc1NC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1,0,0.1750249,15766 -76403,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1,0,0.25010225,11056 -76414,O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1C(=O)O,0,0.61352223,1925 -76423,COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1,0,0.25148052,10988 -76435,CN1CCC(NC(=O)NC2CCCCC2)CC1,0,0.19081339,14603 -76442,COc1ccccc1N=Nc1c(O)[nH]c(=S)[nH]c1=O,0,0.29321948,9096 -76449,CCCCNC(=O)N1CCN(Cc2cccc(F)c2)CC1,0,0.12695579,19314 -76458,O=C(COC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c1ccccc1,0,0.35809153,6785 -76459,C/C(=N\NC(=O)C(N)=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.19077621,14605 -76476,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1C(=O)O)CC2,0,0.17773417,15561 -76490,CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.67796093,1291 -76503,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.11709964,20018 -76517,CCC(C)c1ccc(NC(=S)NCc2ccccc2OC)cc1,1,0.36848876,6479 -76529,COc1ccc(NC(=S)Nc2cccnc2)c(OC)c1,0,0.2287686,12195 -76578,CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.17493983,15774 -76590,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.356185,6834 -76596,CCC(=O)NC1CCN(C(=S)NC)CC1,0,0.09769726,21267 -76598,COc1ccc2c(c1)-c1nc(N)sc1CC2,0,0.50179696,3508 -76603,COc1cc(NC(=O)COc2ccccc2)c(OC)cc1NC(C)=O,0,0.15730059,17057 -76607,CC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)nc1C,0,0.3278895,7790 -76610,O=C(O)/C=C\C(=O)Nc1cccc(C(=O)Nc2cccc(O)c2)c1,0,0.4096139,5384 -76617,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1,0,0.4088543,5402 -76632,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2c1,0,0.491903,3688 -76635,CCOc1c(Cl)cc(CNCCc2c[nH]c3ccccc23)cc1OC,1,0.7146234,982 -76651,CC(=O)Nc1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1,0,0.39344737,5777 -76660,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)OCO2,0,0.322836,7964 -76662,CCc1c(C)sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O,0,0.58450836,2251 -76664,NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12,0,0.38926885,5896 -76671,CC1CCN(c2nc3nonc3nc2Nc2ccc(F)cc2)CC1,0,0.4783686,3936 -76679,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)no1,0,0.39691463,5707 -76685,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.15137541,17470 -76731,COc1ccccc1OCc1nc(C#N)c(NCCCn2ccnc2)o1,0,0.38418412,6017 -76734,Cc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.6019282,2059 -76770,CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.3281082,7784 -76773,O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccccc1,0,0.54687595,2824 -76776,COC(=O)N/N=C/c1ccc(/C=N/NC(=O)OC)cc1,0,0.4560905,4380 -76795,O=C(O)CCC(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.14109999,18264 -76804,COc1ccc(-c2csc3ncn(-c4ccccc4)c(=O)c23)cc1OC,0,0.65861875,1471 -76805,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCCC1,0,0.4242673,5043 -76806,COC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.14456819,17979 -76814,C#CC(CC)(CC)NC(=O)NC1CCCCC1,0,0.22923437,12175 -76827,COc1cccc(NC(=O)Nc2ccccc2SC)c1,0,0.24740249,11198 -76828,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.13905889,18408 -76857,Nc1ccc(N2CCOCC2)cc1C(F)(F)F,0,0.22698648,12306 -76858,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.14805505,17719 -76873,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1705159,16094 -76882,O=S(=O)(NCCc1ccc(F)cc1)c1cccc2cccnc12,0,0.26281384,10460 -76886,CCCNC(=O)Nc1cccc(NC(C)=O)c1,0,0.14896595,17656 -76908,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.265916,10302 -76909,CSCCC(NC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O)C(=O)O,0,0.06846591,22734 -76910,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.090175256,21700 -76937,C/C(=N\NC(=O)c1cccc(F)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.5035693,3479 -76946,CCOc1ccccc1NC(=S)NCCc1ccc(F)cc1,0,0.39172745,5830 -76965,CCOC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.41879836,5170 -76988,CC(C)c1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.18376683,15115 -76990,COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1,0,0.18937057,14704 -77002,COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC,0,0.29411012,9051 -77012,COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.22555333,12397 -77015,CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1,0,0.118350774,19920 -77030,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OCC(N)=O)ccc32)cc1,0,0.5349698,2990 -77035,CCC(Oc1ccccc1)C(=O)NC1CCSC1=O,0,0.110487446,20467 -77047,NS(=O)(=O)c1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.13959424,18373 -77050,COc1ccc(S(N)(=O)=O)cc1C(N)=O,0,0.16634049,16407 -77057,Cn1nccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.17709112,15618 -77073,COc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)c(OC)c1,1,0.59180737,2161 -77080,COc1cc(C=O)cc(Br)c1OCC(N)=O,0,0.3675364,6498 -77087,O=Cc1ccc(-c2ccc(Cl)cc2Cl)[nH]1,0,0.6188588,1861 -77114,COc1ccc2c(CC(=O)O)cc(=O)oc2c1,0,0.17334922,15890 -77130,Cc1ccccc1OCC(O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21,0,0.8050994,433 -77151,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1,0,0.28580654,9412 -77153,CCCCn1c(-c2csc(CCC)c2)n[nH]c1=S,0,0.29738003,8921 -77177,COc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1C,0,0.10358018,20884 -77235,COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1,1,0.7128223,1000 -77237,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1,0,0.48562917,3811 -77254,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(C)nc3)C2)c1,0,0.0936989,21498 -77286,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2OC)cc1,0,0.23390043,11903 -77289,CCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,0,0.4137075,5286 -77316,CCCOc1ccc(Cl)cc1CNc1ccccc1,0,0.48164165,3870 -77323,O=C(Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1,0,0.33561227,7505 -77327,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NCc1ccccc1,0,0.25787675,10682 -77330,O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,0,0.26533106,10330 -77335,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1,0,0.13710181,18569 -77348,O=C(Cc1ccccc1F)c1ccc(O)cc1O,0,0.38628176,5967 -77350,CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.15205453,17422 -77375,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1,0,0.7212016,921 -77382,COCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.70315677,1081 -77438,COc1ccccc1C(=O)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1,0,0.40381005,5522 -77451,CN(Cc1cnccn1)Cc1nc(Cc2ccccc2Cl)no1,0,0.21884757,12799 -77452,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.04034926,23346 -77460,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC(OCc2cccnc2)C1,0,0.34072587,7350 -77494,CCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(C)C2,0,0.28475022,9464 -77521,CCOP(=O)(OCC)C(Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1,0,0.6596943,1462 -77560,CCn1nc(C)c(CN2CCN(Cc3ccsc3)C(CCO)C2)c1C,0,0.28588796,9407 -77610,OCC1(Cc2ccccc2)CCN(Cc2cnn(-c3ccccc3F)c2)CC1,0,0.4648679,4211 -77618,COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2=O,0,0.53400564,3009 -77625,CCc1cc2c(=O)c(-c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O,0,0.28918144,9265 -77626,O=C(/C=C/c1ccco1)c1ccccc1O,0,0.5403859,2925 -77633,COC(=O)Cc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1,0,0.5311572,3055 -77640,CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.12736845,19281 -77649,CCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.2167253,12938 -77682,COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O,0,0.33587256,7499 -77718,C=CSc1sc(Cl)c(N(C)C)c1[N+](=O)[O-],0,0.60083145,2068 -77723,COC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1F,0,0.30493215,8594 -77731,CC1CC(C)CN(C(=O)CSCC(=O)O)C1,0,0.076628886,22394 -77735,C=CCNC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.07835962,22318 -77746,Cc1ccc(SCCC(=O)Nc2cccnc2)cc1,0,0.15964507,16887 -77751,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.22392374,12486 -77754,Cc1ccsc1C(=O)C1CCCN(Cc2cnn(C)c2)C1,0,0.17520392,15756 -77772,CCN(CC)C1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)C1,0,0.36070633,6709 -77809,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1,0,0.43304965,4860 -77826,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccon2)CC1,0,0.19782911,14148 -77827,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3F)on2)n1,0,0.5140298,3321 -77952,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CCCO2)CC1,0,0.20992719,13359 -77960,CSc1ccccc1C(=O)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.06765169,22762 -77961,Cn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1,0,0.41062826,5362 -77997,CCn1ccnc1CNC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.21440278,13083 -78004,COCC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.17722856,15601 -78053,COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(OC)c1,0,0.04380641,23307 -78062,CCOC(=O)N1CCC(N2CCCC(C(=O)c3ccccc3OC)C2)CC1,0,0.113989905,20228 -78068,CCN(Cc1cnn(C)c1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.19870624,14099 -78084,CC(C)CN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.22381961,12492 -78112,Cc1cc(-c2nnc(CCC(=O)N(C)CCc3ccccc3)o2)no1,0,0.112863615,20324 -78118,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CCO)CC1,0,0.2229365,12539 -78129,OCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1C1CCCC1,0,0.4021216,5562 -78186,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCC3)o2)c1,0,0.10875448,20577 -78193,NC(=O)CCN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.17489417,15778 -78227,CCCOC1CCCN(Cc2nc(-c3ccc(C(=O)OC)cc3)no2)C1,0,0.21034688,13338 -78235,Cc1nc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.11443988,20199 -78246,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1,0,0.18430483,15071 -78362,CC(C)n1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.32120222,8030 -78371,CSCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.15955122,16894 -78389,CCc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n(C)n1,0,0.2842991,9492 -78417,COc1cccc(CN2CCN(C3CCOCC3)CC2CCO)c1,0,0.17938562,15444 -78465,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2cccs2)C1,0,0.08374946,22033 -78483,CC(C)Oc1ccc(CCNC(=O)CC2C(=O)NCCN2C)cc1,0,0.034520403,23387 -78487,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cnccn2)CC1,0,0.17727324,15596 -78493,C=C(C)CN(CC)Cc1c(C(=O)N(C)CCCC)nc2ccccn12,0,0.16826265,16251 -78499,Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.27100947,10093 -78533,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.06326137,22889 -78550,CC(=O)Nc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.18365517,15122 -78641,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cnn(C)c2)cc1OC,0,0.047897942,23250 -78672,NC(=O)[C@@H]1CCCN1Cc1nc(-c2cccs2)no1,0,0.09564526,21383 -78681,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC(O)C1,0,0.21646819,12955 -78691,COc1cccc(-n2cc(CN(C)Cc3nc(Cc4ccccc4)no3)cn2)c1,0,0.41512826,5260 -78714,COCCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.51605695,3293 -78715,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3SC)C2)c(C)c1,0,0.18981808,14664 -78716,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3C)N3CCC[C@@]23C1=O,0,0.42042086,5134 -78718,COCc1ccc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)o1,0,0.1628166,16660 -78740,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccc(C)cc3n2)c(OC)c1,0,0.0968321,21322 -78748,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccn2C)cc1OC,0,0.0457504,23277 -78767,COCCN(C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1)C(C)C,0,0.16132161,16770 -78796,CSCCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.21540685,13025 -78830,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2ccccn2)c1,0,0.05611488,23094 -78854,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3csnn3)C2)cc1C,0,0.18223521,15230 -78879,CC(C)=CCN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.23652492,11781 -78883,Cc1noc(C)c1CC(=O)N1CCCC(C(=O)c2ccc(C(C)(C)C)cc2)C1,0,0.3259803,7845 -78907,Cc1ccc(-n2cc(CN3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)cn2)cc1,0,0.6052572,2023 -78920,COc1ccc(CC2(CO)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1,0,0.55629224,2689 -78932,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1,0,0.10919343,20545 -79057,OC1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1,0,0.1256551,19392 -79085,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc(Cl)c3)C2)c1,0,0.15844671,16974 -79088,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccoc3)C2)c1,0,0.09038062,21686 -79097,CC(=O)c1ccc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2487798,11118 -79109,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)c(OC)c1,0,0.042367693,23328 -79111,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC(CO)C1,0,0.25871402,10644 -79153,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2cccc(N(C)C)c2)C1,0,0.19363397,14412 -79187,CC(=O)Nc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1,0,0.28538495,9435 -79230,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)cc1OC,0,0.042996205,23314 -79263,CC(C)CCN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.18991849,14657 -79266,Fc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.3839615,6024 -79288,Cc1cc(C)n(CC(C)Nc2nc3nonc3nc2N2CCCCC2)n1,0,0.2864626,9382 -79290,Cc1nn(C)c(Cl)c1CN1CCCC(CO)(Cc2cccc(Cl)c2)C1,0,0.5424602,2898 -79325,CCOc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1CO,0,0.3678898,6492 -79388,COc1ccc(CN2CCCC(C(=O)c3ccccc3SC)C2)cc1O,0,0.4019715,5568 -79404,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cc(C(C)=O)n[nH]2)CC1,0,0.14243414,18146 -79407,CC(C)N1CCN(CC#Cc2ccccc2)CC1CCO,0,0.24097356,11555 -79408,CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO,0,0.20305724,13830 -79451,CC(C)CCN1CCN(C2CCN(c3ccccc3)CC2)CC1CCO,0,0.19741419,14170 -79459,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(OC)c(O)c2)CC1,0,0.38580444,5978 -79469,Cc1ccc(CN2CCN(Cc3cccc(OCCO)c3)CC2CCO)o1,0,0.3226934,7968 -79472,CCN(CCn1cccn1)Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn12,0,0.13698515,18579 -79481,CCC1C(=O)NCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.0781499,22328 -79556,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)=NN1,0,0.08739982,21843 -79564,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(Cl)cc1,0,0.07882277,22299 -79574,COc1cccc(CN2CCN(Cc3ccc4c(NC(C)=O)cccc4n3)CC2CCO)c1,0,0.49860594,3575 -79605,CCN(CC)C(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1,0,0.37151268,6400 -79655,COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1,0,0.30527693,8582 -79701,Cc1cccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1,0,0.2653254,10332 -79724,CCc1ccc(CNC(=O)CCc2nnc(CCc3ccc(OC)cc3)o2)nc1,0,0.18381354,15112 -79815,Cc1ncc(CN2CCN(CCC(C)C)C(CCO)C2)s1,0,0.11882592,19880 -79886,CC(C)=CCN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.25293145,10913 -79898,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cc(Cl)ccc2OC)C1,0,0.3268524,7820 -79917,CC(C)N(CCO)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.106697254,20697 -79933,CN(Cc1cnn(C)c1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.14694534,17802 -79978,COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1,0,0.20620246,13613 -79979,CCCCCCOc1ccc(C(CC(N)=O)C(=O)O)cc1,0,0.4963262,3617 -79984,CC(/C=C1\SC(=S)N(C(C(=O)O)C(C)C)C1=O)=C\c1ccccc1,0,0.6459207,1587 -79991,C#CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.17128047,16026 -80005,COc1ccc(C)cc1S(=O)(=O)n1ccnc1C,0,0.25719962,10714 -80036,CC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1,0,0.07293202,22547 -80045,COc1ccc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1,1,0.49437538,3648 -80106,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.21069336,13320 -80110,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.3007262,8777 -80132,COc1ccc(Cl)cc1N(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.2962752,8959 -80140,CC(C)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.15130988,17474 -80153,Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.31817687,8133 -80165,COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1,0,0.5290323,3081 -80173,Cc1cc(C)nc(NC(C)(C)C(=O)O)n1,0,0.16380161,16583 -80179,Cc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.24353111,11407 -80183,Cc1ccc(NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1,0,0.42460015,5031 -80197,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15719324,17067 -80216,O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Nc1ccccc1,0,0.43499938,4821 -80218,CCOCCc1c(O)nc(SCC)[nH]c1=O,0,0.2041453,13743 -80220,O=C(O)c1cccnc1SCc1ccccc1Cl,0,0.16298743,16645 -80227,CCCCCCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.15763333,17035 -80228,CCCC(CCC(=O)Nc1nccs1)C(=O)O,0,0.13807681,18486 -80234,CN(C)CCCNC(=O)c1ccc(/C=N/O)nc1,0,0.24140067,11525 -80236,COCCNC(=O)C(=O)NNC(=O)c1ccccc1OC,0,0.08567576,21927 -80237,Nc1nnc(-c2ccccc2F)s1,0,0.19658503,14219 -80254,Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.17464645,15793 -80265,CCCCN(C)CCC(=O)Nc1ccc2c(c1)CCC2,0,0.16124171,16779 -80291,COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.09047961,21679 -80323,CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc2c1,0,0.3708266,6415 -80345,Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2,0,0.3777306,6215 -80351,Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1,0,0.29347563,9084 -80362,COC(=O)NCC(C)OC(=O)Nc1ccc(Cl)cc1,0,0.22465856,12449 -80371,CC(=O)N/N=C(\C)CC(=O)Nc1cccc2c1CCCC2,0,0.113528304,20267 -80375,CC(C)C(C(=O)NCC1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.093113415,21529 -80380,Cc1nc2ccc(Cl)cn2c1C(=O)NN,0,0.2225103,12561 -80399,COc1cccc(C(=O)Nn2cnnc2)c1,0,0.13860717,18442 -80411,CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1,0,0.34256393,7284 -80416,CC(=O)NC(CCCCNC(=S)NC1CCCCC1)C(=O)O,0,0.11901233,19871 -80430,O=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.3298136,7714 -80452,NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1,0,0.102658674,20932 -80471,Cc1nc([N+](=O)[O-])c(SCC(O)CCl)n1Cc1ccc(Cl)cc1,0,0.7037268,1079 -80484,O=C(O)/C=C/C(=O)N1CCc2ccccc21,0,0.21036434,13337 -80487,CC1CCCCC1NC(=O)CSc1nncn1N,0,0.118179806,19936 -80495,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.22837636,12224 -80500,Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2COCCO2)c1,0,0.3657146,6550 -80501,Cc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)Nc3ccccc3C)cc2c1,0,0.37807548,6200 -80512,CC(C)(O)C1Cc2cc(/C=C/C(=O)O)c(O)cc2O1,0,0.24045014,11584 -80523,CC1CCN(C(=O)CSCC(=O)O)CC1,0,0.05240242,23174 -80535,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1,0,0.37980035,6150 -80548,CCn1c(C)[n+](CC)c2ccc(S(=O)(=O)N(C)C)cc21,0,0.2663233,10277 -80580,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.19360515,14417 -80592,CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.24488509,11329 -80598,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.13916987,18401 -80606,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.084590144,21984 -80622,CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1,0,0.35643488,6827 -80645,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.11764576,19979 -80659,CC(C)OC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.111271925,20420 -80662,CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.42698345,4984 -80669,Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)ccc1Cl,0,0.16346936,16608 -80688,Cc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1,0,0.19142428,14565 -80751,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.17444094,15810 -80768,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.083680585,22038 -80770,CC(C)(SC(=S)N1CCCCCC1)C(=O)O,0,0.18686078,14871 -80779,COc1ccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)cc1OC,0,0.25898176,10634 -80787,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1,0,0.06912169,22710 -80790,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.3019574,8727 -80794,COc1ccc(-c2cc(-c3cc(C)ccc3O)[nH]n2)cc1,1,0.7444859,738 -80799,Cc1ccc2c(c1)c(N=NC(N)=O)c(O)n2C,0,0.20404774,13751 -80813,CC(C)CNS(=O)(=O)c1ccc(N)cc1,0,0.2123383,13209 -80832,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.19342947,14432 -80854,CC1(C)Cc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)CO1,0,0.49044985,3722 -80877,CCN(CC)N=Nc1ccc(S(=O)(=O)N2CCSC2C(=O)[O-])cc1,0,0.1902472,14640 -80881,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccnc1C,0,0.34305003,7269 -80899,CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCc3ccco3)cc2c1,0,0.34865546,7076 -80913,O=C(O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.18018189,15383 -80920,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.35975185,6736 -80984,COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1OC,0,0.36956543,6449 -81006,COc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.3587206,6765 -81010,O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1,0,0.09338633,21515 -81030,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.16487698,16500 -81035,CS(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.071846195,22597 -81058,CCCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.18191317,15262 -81068,CCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.19006272,14649 -81073,CCOc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.31764427,8152 -81085,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14928909,17637 -81106,COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.3532995,6917 -81126,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.35153884,6985 -81153,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.4018323,5573 -81157,Cc1ccc(C)c2c(N)c3c(nc12)CCCCC3,0,0.69825923,1118 -81165,COCc1cc(C)n(CC(=O)Nc2c(C)cccc2C)c(=O)c1C#N,0,0.3818927,6076 -81167,CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1,0,0.3551858,6858 -81225,O=C(O)CCCC(=O)N1CCCC1,0,0.06423053,22862 -81227,C=CCNC(=S)NNC(=O)CCC(O)COCCC(C)C,0,0.12994567,19084 -81229,CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.085366055,21944 -81283,CCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.118213154,19932 -81289,COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1cccc(Cl)c1,0,0.6129678,1930 -81297,O=C1CCCc2c1cc(C(=O)O)c(=O)n2-c1ccccc1,0,0.1386333,18439 -81312,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCN1CCCCC1,0,0.20036831,13998 -81321,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,0,0.34111658,7337 -81330,COc1ccc(/C=N/NC(=O)C2C3CCCCC32)cc1OC,0,0.34871233,7070 -81334,NNC(=O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.7600882,647 -81355,c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.36851484,6476 -81381,CC(C(=O)O)n1nnc2ccccc21,0,0.13135354,18979 -81387,COc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1,0,0.43456143,4826 -81390,Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C,0,0.8988461,111 -81393,O=Cc1ccc(-c2ccccc2C(=O)O)o1,0,0.39134994,5839 -81408,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1C,0,0.68587273,1225 -81422,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1,0,0.5651861,2546 -81424,Cc1c(Cl)cccc1NC(=O)NCc1ccncc1,0,0.17161743,16002 -81459,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1,0,0.33241162,7630 -81474,CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.15020414,17562 -81478,CCOC(=O)Cn1cc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc21,0,0.4697626,4100 -81513,Cc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.69354874,1164 -81518,Cc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1,1,0.8339056,309 -81529,C=CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1100663,20493 -81534,Cc1cc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.24031411,11595 -81536,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccc(OC)cc1,0,0.2911813,9180 -81642,CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.21443833,13080 -81644,O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(C(=O)c1ccco1)c1ccccc1F,0,0.24491176,11326 -81656,Cc1nonc1C(=O)N/N=C/c1ccccc1,0,0.27813995,9746 -81664,CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)n12,0,0.33114406,7670 -81670,O=C1C(C=Nc2ccc(F)cc2)=C(O)c2ccccc21,0,0.7926831,481 -81672,Cc1cccc(NC(=O)Cc2nnc(NC(=O)Nc3ccccc3F)s2)c1,0,0.294845,9021 -81675,O=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.32332873,7944 -81680,COc1ccc(C)cc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.3565944,6823 -81685,CC(C)CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0,0.14506026,17945 -81688,CCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.22112489,12638 -81692,O=[N+]([O-])c1ccccc1CNC1CCCc2ccccc21,0,0.40753418,5427 -81701,Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1C,0,0.07313884,22543 -81702,Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1[N+](=O)[O-],0,0.4036251,5528 -81704,COc1ccc(C/C(N)=N/OC(=O)c2ccco2)cc1OC,0,0.15859905,16960 -81724,COc1ccc(N2CCN(C(=S)NC(C)c3ccccc3)CC2)cc1,0,0.20880471,13438 -81728,Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.19898283,14077 -81752,CCOc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1,0,0.22319146,12522 -81795,CCc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.16676654,16376 -81800,N#Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCC2,0,0.5540801,2723 -81838,NC(N)=Nc1nc2ccc(Cl)cc2c(=O)[nH]1,0,0.32708332,7811 -81840,O=C(CSCc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1O,0,0.2871257,9354 -81905,COc1ccccc1OCCSc1nc2ccccc2n1CCO,0,0.37777534,6214 -81929,CCCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.21751693,12882 -81943,C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1,0,0.37881264,6181 -81958,Cc1cc(C)n(-c2nc3ccccc3s2)n1,0,0.23833439,11683 -81966,CC1CN(C(=O)c2ccccc2Oc2ccccc2)CC(C)O1,0,0.22061759,12670 -81980,CCCS(=O)(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0,0.24001487,11608 -81986,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.2781744,9743 -82034,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.29656088,8949 -82048,CC(=O)c1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccco2)cc1,0,0.13173561,18955 -82066,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(O)c1,0,0.40028498,5614 -82105,CC(=O)COC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,0,0.08766127,21831 -82114,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.18932857,14706 -82137,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1,0,0.21680346,12934 -82140,CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,0,0.65137625,1541 -82141,COc1ccc(-c2c(N)n[nH]c2C)cc1OC,0,0.29824138,8885 -82162,CCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1,0,0.29027903,9217 -82215,NC(=O)CSc1nc2ccccc2nc1SCC(N)=O,0,0.20121267,13943 -82219,COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1,0,0.1508836,17511 -82221,O=C(O)c1cc(-c2cccs2)[nH]n1,0,0.09234155,21566 -82224,Cc1noc(C)c1COc1ccc(C(=O)O)cc1,0,0.19163528,14553 -82225,COc1ccc(C2=NOC(CNC(N)=S)C2)cc1,0,0.38271457,6047 -82236,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1415149,18228 -82260,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.07649911,22397 -82269,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.3164909,8186 -82296,Cc1ccc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.17752877,15573 -82307,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.18504873,15010 -82310,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.2129459,13175 -82320,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1,0,0.5228017,3175 -82333,CCOCCc1c(O)[nH]c(=S)[nH]c1=O,0,0.13620351,18629 -82343,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.10448933,20827 -82344,O=Cc1cccn1-c1ccc(O)cc1,0,0.39114425,5844 -82389,CCCCCc1c(O)nc(SCCN2CCOCC2)[nH]c1=O,0,0.18775767,14816 -82391,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.11624545,20079 -82396,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)NCc1ccccc1,0,0.29362395,9074 -82399,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.50078994,3526 -82413,O=C(O)Cn1nnc2ccccc21,0,0.10515906,20772 -82420,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.3668569,6517 -82431,CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1,0,0.34830314,7088 -82451,NC(=O)Cn1nnc(-c2ccc(CN3CCCCC3)cc2)n1,0,0.15219195,17416 -82456,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccccc1,0,0.05116064,23204 -82495,O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.52994084,3072 -82510,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1,0,0.10376997,20870 -82513,O=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1,0,0.20569271,13643 -82550,COc1ccc(-n2nc(C)cc2N)cc1,0,0.08784178,21824 -82553,CCOc1ccc(-c2nnc(-c3ccccc3F)o2)cc1,0,0.2793581,9697 -82560,CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1,0,0.34481436,7206 -82574,COc1ccccc1C(=O)NCc1ccccn1,0,0.16009077,16863 -82586,CCC(COC(=O)Nc1ccccc1)NC(=O)OC(C)C,0,0.19541124,14292 -82590,COc1ccccc1Cn1cccc1C=O,0,0.31856743,8119 -82606,CC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1,0,0.29832485,8878 -82619,CCOc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.27396342,9963 -82622,O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2,0,0.49494633,3638 -82624,O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1,0,0.1234084,19557 -82633,COc1ccc(CCN2C(=O)CC(Cc3ccccc3)C2=O)cc1OC,0,0.12743254,19274 -82653,O=C(Nc1ccccc1O)c1c(O)c2c([nH]c1=O)CCCC2,1,0.45925266,4321 -82654,CCCOc1ccc(Cc2c(COCC)[nH]c(=S)[nH]c2=O)cc1,0,0.48348477,3840 -82660,Cc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.3332308,7593 -82676,COc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.19161561,14554 -82682,CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1,0,0.42679104,4990 -82683,COc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc(OC)c1OC,0,0.73936373,777 -82684,CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.40144557,5581 -82689,N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(O)cc1,1,0.66759896,1391 -82699,CCc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1,0,0.19364522,14409 -82707,Cn1c(O)c(N=NC(=N)N)c2ccccc21,0,0.18157545,15277 -82714,COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.5978875,2096 -82733,CCOC(=O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)OCC)CC1,1,0.30837724,8453 -82749,CC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.25157937,10983 -82760,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.52035165,3211 -82766,CN(C)C(=O)N1CCNCC1,0,0.07709296,22373 -82835,Cc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,0,0.20388009,13765 -82846,Cc1nc2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1,0,0.42919037,4945 -82858,CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.2803167,9662 -82865,COC(=O)C1=NNC2C(=O)N(C3CCCCC3)C(=O)C12,0,0.116860375,20027 -82868,C=CC[N+]1(CC#Cc2ccccc2)CCCC1,0,0.22623765,12354 -82885,COc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1,0,0.2669861,10247 -82911,Fc1ccccc1Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.29035088,9215 -82912,O=C1CC(N2CCSCC2)C(=O)N1c1ccccc1,0,0.2597607,10589 -82918,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.3908649,5850 -82953,CC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1,0,0.19243973,14505 -82954,CC(C)Sc1nc2ccc(Br)cc2[nH]1,0,0.444505,4633 -82964,COC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C,0,0.69033206,1184 -82972,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.053210355,23155 -82992,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)cc1,0,0.30021548,8799 -83005,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.40322974,5538 -83035,CCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.5334894,3012 -83076,COc1ccc(-c2noc(C3CCCN(C(=O)Nc4ccccc4F)C3)n2)cc1,0,0.33583248,7500 -83080,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.13029847,19058 -83084,COc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1,0,0.41525134,5257 -83124,O=C(NCc1ccccn1)C1CC(c2ccccc2Cl)=NO1,0,0.36984667,6445 -83126,CCC(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.31933397,8095 -83128,CCN1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1,0,0.40941605,5390 -83130,COc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.225156,12425 -83150,CCCC(=O)Nc1sc(C)c(C)c1C#N,0,0.34266636,7281 -83171,COc1cccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)c1,0,0.41635337,5227 -83193,COc1ccc(OC)c(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)c1,0,0.71151906,1014 -83198,CCC1(C)SC(NC(C)=O)=NN1C(C)=O,0,0.1101857,20484 -83257,COc1cc(C2NC(=O)NC(C)=C2C(C)=O)cc(OC)c1OC,0,0.26699933,10246 -83275,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1,0,0.19535856,14297 -83286,CC1CCN(C(c2nnnn2CCc2ccccc2)C(C)C)CC1,0,0.20437102,13721 -83297,CCn1c(COc2ccc(C)cc2)nc2ccccc21,0,0.47597456,3982 -83302,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccccc1,0,0.21456851,13072 -83305,COc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,0,0.16501471,16490 -83344,Cc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)c1,0,0.24490504,11327 -83345,CCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.21913804,12774 -83348,COCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.09180042,21591 -83356,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,0,0.21746415,12890 -83358,Cc1cc(Cl)nc(-c2ccccc2)n1,0,0.33473447,7541 -83396,O=c1c2ccccc2nnn1Cc1ccccc1,0,0.18089661,15328 -83409,CCOC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)CC1,0,0.13284005,18891 -83432,CCOc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.1336287,18821 -83446,CC(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1,0,0.46074414,4290 -83450,Cc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.0795853,22257 -83460,CCN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2Cl)CC1,0,0.47093073,4076 -83461,Nc1c(Cl)ncnc1N1CCCC1,0,0.2832182,9530 -83466,Cc1ccc2nc(N3CCOCC3)c(C=O)c(=O)n2c1,0,0.34102017,7343 -83473,COc1cccc(N(C(=O)C2CSC(=O)C2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.27070248,10098 -83484,CCc1ccc(NC(=S)Nc2cc(OC)c(NC(=O)C(C)C)cc2OC)cc1,0,0.44230798,4663 -83514,COc1cccc(CNc2ccc([N+](=O)[O-])cc2C)c1,0,0.4205385,5129 -83520,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc([N+](=O)[O-])cc1,0,0.19589181,14262 -83526,COc1ccc2oc(=O)c(C(=O)NCc3ccco3)cc2c1,0,0.23332945,11931 -83530,O=C(c1ccccc1Cl)N1CCn2c1nc1ccccc12,0,0.33873752,7413 -83543,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.40642512,5454 -83550,C=COCCNC(=S)Nc1cccc(Cl)c1,0,0.24044983,11585 -83551,CCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl,0,0.10505611,20784 -83555,COC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.68987155,1187 -83557,C=CCc1cccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc12,0,0.5251224,3136 -83574,O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1,0,0.23395333,11900 -83586,CC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1,0,0.29604554,8970 -83590,COCCCNC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.30731905,8499 -83600,Cc1cccc(NC2=NCC(=O)N2Cc2cccs2)c1,0,0.34461468,7213 -83604,CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,0,0.45934018,4319 -83610,O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Br)cc1,0,0.4468189,4595 -83613,COc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1,0,0.17716424,15606 -83616,NCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.21747662,12889 -83656,N#Cc1ccccc1NC(=O)Nc1ccccc1,0,0.24442913,11357 -83661,O=C(CSc1nnnn1-c1ccc(F)cc1)NCc1cccs1,0,0.16342932,16613 -83699,CN(C)c1cc[n+](CC(=O)N2c3ccccc3Sc3ccccc32)cc1,0,0.4439986,4641 -83719,Cc1c(C=O)c2ccccc2n1Cc1ccccc1F,0,0.7568625,667 -83729,COCC(=O)NNC(=O)c1ccccc1OC,0,0.10979034,20508 -83775,Nc1nc2ccccc2n1C(=O)c1ccc(F)cc1,0,0.4343982,4831 -83783,CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1,0,0.23102997,12067 -83790,Cc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.4707005,4080 -83820,NC(=O)C1CCN(C(=O)COc2cccc3cccnc23)CC1,0,0.13104747,18999 -83826,O=C(Nc1ccccc1)c1ccc2snnc2c1,0,0.20089445,13962 -83841,COCCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1,0,0.056967102,23070 -83852,S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCCCC1,0,0.44868886,4552 -83854,C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)N1CCCCC1,0,0.16373906,16588 -83871,COc1ccc2cc(C3C(C#N)=C(N)OC(C)=C3C(C)=O)c(Cl)nc2c1,0,0.76880884,599 -83890,COc1ccc(C2=Nc3ccc(C)cc3C(c3ccccc3)N2CC(=O)NN)cc1,0,0.6219421,1816 -83903,Cc1cc(C)c(C#N)c(N2CCC(C(N)=O)CC2)n1,0,0.29937574,8838 -83919,CCCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.38920859,5898 -83945,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,0,0.159573,16891 -83948,COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1OC,0,0.26612476,10288 -83970,Brc1ccc(C2=Nc3ccccc3C(c3ccncc3)=NN2)cc1,0,0.701882,1088 -83988,O=C(C[n+]1ccccc1)Nc1ccccc1Br,0,0.17748529,15579 -84023,C#CCNC(=O)C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.32186309,7997 -84049,O=C(NCc1cccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.06120539,22952 -84059,CC(C)(C)NC(=O)C(=O)NN=C1CCCCCC1,0,0.18073842,15339 -84060,O=C(c1ccc(F)cc1)N1CCC(n2nnc3ccccc32)CC1,0,0.14275941,18116 -84062,OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1,0,0.84994614,253 -84073,COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O,0,0.12796059,19242 -84074,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Br)cc1,0,0.207681,13509 -84086,Cc1ccsc1/C=N/NC(=O)C(=O)NCC(C)C,0,0.2529477,10912 -84093,O=C(CCSc1ccc(Cl)cc1)Nc1cccnc1,0,0.2094944,13385 -84095,Cc1ccc(NC(=O)c2ccc(F)cc2)nc1,0,0.20988195,13364 -84124,Cc1ccc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1,0,0.33474964,7540 -84140,COc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1,0,0.4798086,3908 -84151,COc1cccc(OC)c1C(=O)Nc1nnc(-c2cccs2)s1,0,0.6208805,1832 -84172,Cc1cc(NCCCO)n2nc(-c3cccs3)cc2n1,0,0.38890263,5906 -84174,O=C(Nc1ccccc1Cl)c1ccc2nsnc2c1,0,0.37367144,6332 -84181,COc1ccc2o/c(=N\O)c(C(=O)Nc3ccc(C)cc3)cc2c1,0,0.72170186,918 -84202,CCn1c(CC(=O)Nc2ccccc2)n[nH]c1=S,0,0.16897392,16198 -84209,COCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.12319584,19568 -84224,COc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1,0,0.18527223,14992 -84225,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Br)cc1Cl,0,0.34672347,7142 -84245,Cc1ccccc1-n1c(O)cc(=O)[nH]c1=S,0,0.33268547,7621 -84258,COC1CCCCC1NCCc1ccccc1,0,0.17104465,16041 -84269,Cc1cccc(OCCCCNCc2ccccc2)c1,0,0.40545,5481 -84297,O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cn1,0,0.71994525,930 -84298,CS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.17290483,15930 -84300,CCOc1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.42882693,4956 -84308,Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1,0,0.3362071,7490 -84330,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1,0,0.2772101,9793 -84335,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.13345382,18837 -84342,O=C1CC2C(=O)NCCN2C(=NC(=O)c2ccccc2)N1,0,0.14878832,17675 -84344,CN(Cc1ccccc1)C(=O)c1ccco1,0,0.23188029,12010 -84346,COC(=O)CN1C2=NCCCN2c2ccccc21,0,0.1723467,15962 -84359,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.23300953,11951 -84375,CCN(Cc1ccccc1)C(=O)c1ccc(SC)cc1OC,0,0.1830773,15177 -84382,CC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,1,0.79657507,467 -84408,C=CCNC(=O)C(=O)NCC1CCCN1CC,0,0.12931052,19137 -84415,Cc1cccc(OCCCn2c(CO)nc3ccccc32)c1,0,0.4773999,3954 -84432,OC1CCCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)C1,1,0.36706948,6511 -84434,O=C1Nc2ccccc2C(=O)N2CCCCC12,0,0.23807381,11698 -84456,COc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1,0,0.5038138,3476 -84472,C=CCn1c(C(CC)CC(C)(C)O)n[nH]c1=S,0,0.0953869,21403 -84479,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccco1,0,0.20940915,13394 -84481,N=C(N)Sc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.34353495,7252 -84482,CCN(CC)N=Nc1cccc(NC(C)=O)c1,0,0.2247871,12442 -84503,OCCCc1n[nH]c(=S)n1-c1ccccc1,0,0.19549768,14285 -84505,O=c1oc(/C=C/c2ccccc2)nc2ccccc12,0,0.75662285,669 -84522,CCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1,0,0.325448,7871 -84526,COc1ccc(NC(=O)C2CCCN(c3cc(C)nc4ncnn34)C2)cc1,0,0.2518174,10969 -84528,CCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1,0,0.61203223,1940 -84549,CCCCNC1=CC(=O)C(=O)c2ccccc21,0,0.46449918,4216 -84554,O=[N+]([O-])c1ccc(Oc2ccc(/C=N/O)cc2)nc1,0,0.4263401,5000 -84555,O=c1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1,0,0.34434775,7225 -84559,Clc1ccc(-c2ncc3ccccn23)cc1,0,0.47531304,3990 -84568,COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.16758114,16312 -84619,COC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.14013053,18335 -84636,O=C(CSCc1cc(=O)[nH][nH]1)Nc1ccc(F)cc1,0,0.16034247,16846 -84648,CC(O)c1nc2ccccc2n1CCCCOc1ccccc1,0,0.41355306,5292 -84670,O=C(Nc1ccccc1)C1CCCN1C(=O)NCc1ccccc1,0,0.1671382,16351 -84680,OCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.5440796,2874 -84705,CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)NC(=O)N1,0,0.2582177,10669 -84708,CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1,0,0.5026927,3493 -84713,CCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1,0,0.1633893,16620 -84737,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.16575457,16439 -84753,COc1ccc2nc(/C(C#N)=C\c3ccc(C(=O)O)cc3)[nH]c2c1,0,0.66066206,1454 -84759,CC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.24533126,11301 -84763,COc1ccc(Cl)cc1/C=C(\C#N)C(N)=O,0,0.5248095,3140 -84814,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1,0,0.4028433,5548 -84816,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cc(C)ccc3nc21,0,0.9158128,80 -84833,Cc1nc2cc(NC(=O)NCCCO)ccc2o1,0,0.20071459,13975 -84845,CC1CCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07904825,22284 -84847,CC(=O)Nc1ccc(OCC(O)Cn2ccnc2)cc1,0,0.12946221,19123 -84856,Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Br,0,0.13999096,18344 -84872,N#Cc1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N,0,0.80804026,413 -84885,CCC(C)NCCOCCOc1ccc(Br)cc1,0,0.14819203,17713 -84896,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccccc1[N+](=O)[O-],0,0.26728177,10233 -84902,COc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1OC,0,0.24789189,11177 -84920,Nc1n[nH]c(N)c1N=Nc1ccccc1,0,0.21359032,13138 -84925,Cc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.11879724,19883 -84931,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)c1ccccc1,0,0.17721966,15603 -84957,CN(C)/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.49726853,3604 -84976,COc1ccccc1NC(=O)c1ccc2c(c1)nnn2C,0,0.20091859,13959 -84984,O=C(Nc1cccc(F)c1)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.2112325,13285 -84991,Cc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C,0,0.5476377,2810 -85007,Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C)cc2c1,0,0.5117902,3351 -85010,CCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC,0,0.54500127,2857 -85019,COc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.09525431,21410 -85022,COc1ccccc1CC(=O)Nc1cccc(C)n1,0,0.17598449,15707 -85029,CCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC,0,0.3783241,6191 -85036,O=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1Cl,0,0.18904822,14726 -85046,C=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.52436167,3149 -85079,Cc1c(Cl)cccc1NC(=S)Nc1ccccn1,0,0.27911055,9709 -85086,CC(=O)NNC(=S)NC(=O)c1ccc(C)cc1,0,0.23750702,11725 -85098,O=C(c1ccccc1)N1CCn2c1nc1ccccc12,0,0.24673909,11240 -85103,CCN(CC)CCNC(=O)/C(=N\O)c1ccccn1,0,0.17891705,15481 -85110,CCOC(=O)c1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.12921433,19149 -85115,FC(F)(F)c1cc(-c2cccs2)nc2ncnn12,0,0.42245162,5090 -85126,CC(/C=C/c1ccccc1)=N/NC(=O)c1cccc(Br)c1,0,0.7304007,852 -85131,O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12,0,0.13746902,18535 -85143,CC(=O)c1ccc(Sc2nnc(C)s2)c([N+](=O)[O-])c1,0,0.21011296,13352 -85146,COC(=O)c1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.14082946,18286 -85159,COc1ccc(CCN2C(=O)CSC2c2ccc(OC)c(OC)c2)cc1OC,0,0.33784664,7440 -85166,O=C(/C=C/c1ccccc1)NNC(=O)c1cccs1,0,0.46638834,4179 -85170,O=C(NCC1CCCO1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.069611385,22688 -85176,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O,0,0.31114146,8375 -85201,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.49439573,3647 -85262,Cc1ccn2cc(-c3cc4ccccc4oc3=O)nc2c1,0,0.6347598,1683 -85268,CCOC(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.20726272,13531 -85272,Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Br,0,0.24044575,11586 -85312,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc1,0,0.2819056,9591 -85322,CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1,0,0.34310526,7267 -85330,N=C1C(c2ccccc2)=C(O)CN1c1cccc(O)c1,0,0.7313064,838 -85339,COc1ccccc1-n1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.54193705,2905 -85346,CC(=O)NNC(=O)CCn1nnc(-c2ccc(Cl)cc2)n1,0,0.120873734,19739 -85380,CC(Oc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.22479114,12440 -85387,CCOC(=O)c1c(N)sc(C(=O)N(CC)CC)c1C,0,0.15465993,17241 -85388,Cc1ccc(SC(C)C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.10940309,20532 -85401,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1,0,0.28965497,9243 -85403,CCn1nnc(NC(=O)C(C)(c2ccccc2)c2ccccc2)n1,0,0.23351063,11925 -85405,Cn1c(CCc2ccccc2)n[nH]c1=S,0,0.19248344,14500 -85424,COc1ccc(Cc2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1,0,0.03654425,23377 -85443,Cc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.1455356,17902 -85468,CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2,0,0.20557803,13651 -85471,CCCCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.34128922,7325 -85473,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.097485006,21278 -85476,Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)c1,0,0.12991229,19086 -85488,CCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.4700138,4094 -85509,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1,0,0.17375211,15860 -85518,NCC(O)CN(c1ccccc1)c1ccccc1,0,0.3416802,7309 -85539,O=[N+]([O-])c1ccc(Nc2ccccn2)c([N+](=O)[O-])c1,0,0.30961287,8417 -85561,Cc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1,0,0.3523,6956 -85605,CCOC(=O)Cn1c(C)cc(COC)c(C#N)c1=O,0,0.24386854,11387 -85615,Cc1cc2cc(C)c(NCCNC(=O)c3cccc(F)c3)nc2cc1C,0,0.6889394,1198 -85650,CCSc1ccccc1C(=O)NCc1cccnc1,0,0.19566792,14274 -85663,COc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.34417963,7228 -85670,CC(=O)Nc1ccc(OCC(O)Cn2c(C(C)C)nc3ccccc32)cc1,0,0.35309643,6925 -85682,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1C,0,0.37552816,6277 -85706,CC(c1ccc(F)cc1)n1cc(C(=O)NCCN(C)C)nn1,0,0.13554433,18675 -85714,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1,0,0.08755679,21836 -85716,Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1C,0,0.23380317,11911 -85727,CCN1CCN(C(c2ccc(OC)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.3235061,7936 -85736,Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-],0,0.1980634,14139 -85756,CCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1,0,0.14398688,18021 -85762,CCC(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1,0,0.48918357,3753 -85766,BrC(/C=C\c1ccccc1)=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,1,0.65445113,1517 -85768,Cc1ccc(-n2nnnc2CN2CCCCC2)cc1,0,0.15979156,16879 -85808,Cc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.5036651,3478 -85826,Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.19865653,14103 -85835,OCC(O)CNC(=S)NC1CCCCC1,0,0.2188189,12805 -85876,CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.15775295,17026 -85903,CN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.2477642,11185 -85908,C=CCC1(N(C(C)=O)c2ccccc2)CCCCC1,0,0.21212241,13228 -85916,CCOC(=O)c1cnc2c(OC)cccc2c1NCc1cccnc1,0,0.64321995,1614 -85945,COc1ccccc1/C=C/C=N/NC(=O)c1cnccn1,0,0.46942386,4111 -85946,CCCCCCCNc1nc(Cl)nc(NCCO)n1,0,0.32437807,7911 -85951,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(C)c1C,0,0.4741191,4014 -85968,O=C1N=C(N2CCOCC2)S/C1=C\c1cccs1,0,0.30470207,8602 -85970,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1,0,0.36491293,6578 -85977,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1,0,0.15221809,17415 -85987,CCC(C)NC(=O)C(=O)NCc1ccccn1,0,0.08862824,21784 -85991,CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.14459099,17978 -85999,O=C(CCc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.26217523,10489 -86006,Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.096576825,21339 -86008,CC(=O)c1ccc(Nc2ccc(-c3ccccc3C)nn2)cc1,1,0.44924018,4544 -86015,CCOc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,0,0.5415403,2909 -86017,Cc1ccc(NC2=NCC(=O)N2C2CCCC2)cc1,0,0.21517482,13034 -86029,CC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,0,0.32340947,7939 -86035,COc1ccc(C(=O)NNC(=O)CSc2nnnn2C)cc1,0,0.051944368,23183 -86040,Clc1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.5229974,3170 -86049,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F,0,0.13781354,18508 -86068,CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C,0,0.06529352,22832 -86072,COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.2225545,12557 -86075,CCN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.33988875,7375 -86081,CC(Nc1ccccc1)c1cccnc1,0,0.22760741,12264 -86084,CCOc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCO2)cc1,0,0.15516205,17209 -86104,OCCCNC(=S)Nc1ccc2nccnc2c1,0,0.21234976,13207 -86109,N=C1C(c2nc3ccccc3s2)=C(O)CN1c1ccccc1,0,0.7959694,470 -86187,O=[N+]([O-])c1ccc(N/N=C\c2cccnc2)nc1,0,0.3661915,6535 -86188,CC(NC(=O)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.2703158,10118 -86190,CCc1cc2cc(C)cc(C)c2nc1Cl,0,0.56134635,2601 -86196,S=C(c1c[nH]c2ccccc12)N1CCOCC1,0,0.13010958,19072 -86204,COc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21,0,0.5744207,2404 -86221,Cc1cc(C)c(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c(C)c1,0,0.47265372,4046 -86222,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cccs2)c(OC)c1,0,0.15181726,17435 -86240,COc1ccc(CCNCc2ccc(C)s2)cc1OC,0,0.517739,3256 -86245,Cn1c(SCc2ccccc2)nnc1-c1ccco1,0,0.21451724,13078 -86252,O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.25532117,10797 -86255,CCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.10165444,20993 -86274,O=C(Cc1ccccc1)NCc1ccncc1,0,0.1750197,15767 -86279,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC(C)(C)C,0,0.15846255,16973 -86293,COc1cccc(C(=O)NCC2(c3ccccc3)CCCC2)c1,0,0.21584527,12997 -86300,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.12965569,19107 -86304,CCCOc1ccc(-c2cn3ccccc3n2)cc1,0,0.4805521,3894 -86311,COc1ccccc1-c1nnc(SC)n1C,0,0.17822298,15534 -86341,O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1,0,0.72246414,913 -86356,CN(C)c1cc[n+](CC(=O)N2CCCc3ccccc32)cc1,0,0.19242793,14506 -86369,Cc1nc2cc(Cl)c([N+](=O)[O-])cc2s1,0,0.37790284,6202 -86370,CC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.26300865,10454 -86373,S=c1[nH]nc(-c2ccco2)n1-c1ccccc1Cl,0,0.43155575,4898 -86401,Cc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.38979387,5884 -86417,Cc1cc(C=O)c(C)n1C1CC1,0,0.303123,8678 -86426,CCc1nc2ccccc2n1Cc1ccc(F)cc1,0,0.498158,3583 -86463,COc1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1,0,0.22302574,12534 -86466,CCOC(=O)CSc1nc(C)cc(C)c1C(N)=O,0,0.1803632,15373 -86477,O=C(CC1SCCNC1=O)Nc1ccccc1Cl,0,0.09711402,21305 -86488,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)s1,0,0.11573944,20114 -86489,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccc(C)cc1,0,0.29872316,8865 -86490,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1,0,0.1414639,18230 -86494,Nc1nc(Cl)cc(Oc2ccc(Cl)cc2)n1,0,0.58529794,2241 -86500,COc1ccc(/C=C/c2nc3ccccc3n2C)cc1,0,0.8909866,134 -86501,CCCc1cc(=O)n2[nH]c(NCc3ccc(OC)cc3)nc2n1,0,0.23352592,11923 -86511,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(C)c(C)c1,0,0.28431848,9489 -86517,CC(C)c1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.19568163,14273 -86521,COc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1,0,0.672809,1341 -86526,COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1,0,0.4737119,4024 -86546,COc1ccc(OC)c(NC(=O)CSc2nnnn2C)c1,0,0.11944371,19837 -86572,CC(C)(C)NCc1ccc(OCc2cccs2)cc1,0,0.4237805,5063 -86574,Clc1ccccc1CNCc1ccncc1,0,0.2682263,10200 -86588,COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6304276,1732 -86620,CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1,0,0.22599536,12367 -86621,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)c1,0,0.14479768,17963 -86637,C/C(=N\NC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.18839553,14768 -86651,Cc1cccc(OC(C)C(=O)N/N=C\c2ccncc2)c1,0,0.15399024,17288 -86652,Cc1cccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)n1,0,0.15060297,17541 -86666,CC12COC3(C(=O)Nc4ccccc4F)CC1CCC32C,0,0.108808964,20574 -86678,Cc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.4489581,4548 -86700,CCCCC(=O)Nc1cc(OC)c(NC(=S)NC)cc1OC,0,0.19915779,14066 -86716,COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(C)c2OC)C1=O,0,0.44467992,4627 -86746,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1,0,0.1698332,16136 -86748,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1cc(C)cc(C)c1,0,0.14527495,17932 -86762,COc1ccccc1OP(C)(=O)Nc1cccc(Br)c1,0,0.3392711,7399 -86825,Cc1ccccc1N1C(=O)CC(c2c[nH]c3ccccc23)C1=O,0,0.4477493,4578 -86844,Cc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.093777254,21492 -86847,C=CC[n+]1ccc2ccccc2c1C,0,0.2282264,12231 -86860,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.22167905,12615 -86863,O=C(c1cc2ccc([N+](=O)[O-])cc2oc1=O)N1CCOCC1,0,0.17661539,15659 -86866,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)cc1,0,0.1209221,19735 -86870,CC(=O)Nc1ccc(OCCC[n+]2cccc(C(=O)[O-])c2)cc1,0,0.15007134,17569 -86879,COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1,1,0.5830487,2273 -86882,COc1ccc(CNc2ccc(C)c(C)c2)c(OC)c1OC,0,0.5459773,2840 -86886,CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1cccc(Cl)c1,0,0.11572607,20116 -86888,CC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1,0,0.18127792,15295 -86894,COc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.22011578,12704 -86909,CCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.25221458,10950 -86913,COc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)CC(C)C,0,0.31231925,8329 -86932,COc1ccc(-c2csc3ncn(-c4ccccc4OC)c(=O)c23)cc1OC,0,0.7020914,1085 -86934,COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.25950807,10602 -86956,CN1CCC(OC(=O)c2cccc(Cl)c2)CC1,0,0.2504634,11046 -86964,CCn1ncc(-c2csc(N)n2)c1C,0,0.2693746,10151 -86972,O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.4877007,3779 -86974,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cccs2)C1=O,0,0.23021384,12112 -86990,c1cncc(CNCCc2c[nH]c3ccccc23)c1,0,0.25849065,10655 -86998,O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])o1,1,0.904047,97 -87005,O=Cc1c(-c2ccc(F)cc2)nc2ccccn12,0,0.61134607,1951 -87021,COCCCNC(=O)Cc1coc2ccc3ccccc3c12,0,0.20483528,13697 -87052,O=C(NCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.16463116,16524 -87059,Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)NC(=O)CO2,0,0.34019247,7366 -87063,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccccc1,0,0.17071274,16068 -87066,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.19656976,14220 -87082,COc1ccc(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c(OC)c1,0,0.19228509,14514 -87095,Cc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.1617791,16734 -87101,Cc1oc2ccc(OS(C)(=O)=O)cc2c1C(=O)OC(C)C,0,0.3023336,8713 -87102,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.06849276,22732 -87112,O=C(NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,0,0.34869725,7073 -87126,Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.2743876,9940 -87127,Cc1nc(N2CCOCC2)[nH]c(=O)c1C,0,0.21130323,13279 -87145,CCCC1(C(=O)OCC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.18425535,15077 -87146,COc1ccc(CCNC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.21407671,13105 -87154,Cc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.48237804,3856 -87164,Cc1ccc2nc(N=C(N)N)nc(C)c2c1,0,0.27978086,9680 -87173,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1,0,0.23665431,11774 -87176,COC(=O)C1(CCSC)NC(c2ccccc2F)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.19125809,14580 -87183,CCc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.1601087,16861 -87204,C=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.5247383,3142 -87215,c1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.2409486,11558 -87238,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2)c1C#N,0,0.3627193,6647 -87253,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1,0,0.15030845,17557 -87287,Nc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1,0,0.24379337,11390 -87297,CNc1nc(SC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.46596977,4187 -87309,O=C(N/N=C/C=C/c1ccccc1)c1cccs1,0,0.5114379,3354 -87323,O=C(N/C(=C/c1cccs1)C(=O)N1CCOCC1)c1ccccc1,0,0.045929596,23273 -87341,CCOC(=O)Cn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21,0,0.46318856,4245 -87344,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.07418464,22499 -87355,COc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.11409474,20220 -87356,COc1ccc(C(=O)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.23441151,11877 -87358,CCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1,0,0.6111535,1954 -87385,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,0,0.44190434,4676 -87388,CC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1,0,0.70783144,1042 -87394,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1,0,0.20806846,13482 -87420,CCSc1ccc2cc(OC)ccc2[n+]1CC,0,0.44679436,4596 -87439,O=C(CCc1ccccc1)NNC(=O)Cc1ccc(Cl)cc1,0,0.1634277,16615 -87442,Cc1ccnn1C(C)C(=O)O,0,0.16376092,16585 -87454,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccnc1,0,0.39722556,5697 -87460,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccccc1F,0,0.62728167,1761 -87480,NC(=O)N1CCc2ccccc21,0,0.17298917,15921 -87481,CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1C,0,0.16475724,16512 -87488,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1C,0,0.33074075,7685 -87502,COc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1,0,0.17487921,15779 -87512,O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.5575362,2667 -87524,Cc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.18850978,14762 -87532,CCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.2727702,10011 -87542,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.19492283,14326 -87577,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC,0,0.63892436,1653 -87597,Cc1ccc(C(=O)CNc2cccc([N+](=O)[O-])c2)cc1,0,0.43831673,4745 -87609,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.08204497,22123 -87612,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.26827234,10196 -87613,OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.56836516,2493 -87634,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.14311853,18088 -87649,NCC(=O)NCC(=O)OCc1ccccc1,1,0.11870453,19889 -87666,COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1OC,0,0.49951935,3552 -87670,O=C(O)c1cnn2c(-c3ccc(F)cc3)ccnc12,0,0.10930909,20540 -87678,CCCNC(=O)N1CCCC(C(N)=O)C1,0,0.06992472,22680 -87687,CCC(=O)NNC(=S)NC(=O)c1ccccc1,0,0.15847443,16971 -87698,O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccc2o1,0,0.5656618,2540 -87703,O=C(NNC(=O)c1ccccc1Br)c1ccccc1Cl,0,0.31243947,8325 -87712,CCC(C)(C)NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.17965478,15423 -87729,O=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1,0,0.10130112,21017 -87737,O=Cc1ccc(N2CCCCC2)cc1,0,0.37892014,6179 -87738,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.19050549,14622 -87746,CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.30008894,8805 -87796,CN(C)CCCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3,1,0.7118175,1010 -87799,CC(C)N(C(=O)CSc1nnc(NC(=O)c2ccco2)s1)C(C)C,0,0.13436149,18759 -87805,C#CC[N+]1(CC#Cc2ccccc2)CCCCC1,0,0.27559724,9879 -87810,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.3657465,6548 -87814,CCCCNC(=O)c1nn2cc(Br)cnc2c1Br,0,0.20254195,13859 -87838,C=Cn1cc[n+](CC(=O)c2ccc(C)cc2)c1,0,0.18521978,14998 -87841,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C(N)=O)CC2)c1,0,0.10826498,20605 -87843,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.28776717,9327 -87851,C/C(=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1,0,0.93163735,47 -87885,CC(Oc1ccccc1)C(=O)N/N=C/c1ccccn1,0,0.2287214,12199 -87906,CCN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.16973959,16143 -87912,Cc1c(/C=N\NC(=O)c2cc3ccccc3o2)c2ccccc2n1C,1,0.81611246,381 -87934,COC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.16383006,16579 -87938,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.18843772,14764 -87939,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.26723495,10235 -87948,COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1,0,0.41549394,5252 -87985,COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1,0,0.35940227,6745 -88002,O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc(Cl)cc1,0,0.34436554,7223 -88016,CCCCCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.48700547,3787 -88032,Fc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1,0,0.71203923,1007 -88062,CCCCN(CC)CCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.064473785,22854 -88072,Cc1ccccc1Nc1c(-c2cccnc2)nc2ccc(Br)cn12,0,0.76812613,605 -88089,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)cc1OC,0,0.28159267,9611 -88094,COc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1,0,0.24421638,11368 -88106,CN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)cc2)CC1,0,0.3034658,8658 -88109,Cc1ccccc1NC(=S)N(Cc1ccccn1)Cc1ccccc1Cl,0,0.3571539,6814 -88117,CCc1ccccc1NC1Nc2cc(C)nn2S1,0,0.18322304,15162 -88124,COCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.09227962,21569 -88129,CCN(C(=O)CN1C(=S)NC(C)(C)CC1C)c1ccc(C)c(C)c1,0,0.23769253,11715 -88157,C=CCn1c(CCCNC(=O)c2ccccc2OC)nc2ccccc21,0,0.3245775,7903 -88159,Cc1cccc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)c1,0,0.6867713,1218 -88160,CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.24322481,11421 -88169,COc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1,0,0.24439557,11359 -88178,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3cccc(C)c3)n2O)cc1,0,0.59643525,2117 -88181,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccccc1Cl,0,0.74298507,751 -88197,Cc1cccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)c1C,0,0.1787082,15498 -88211,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)CC)c21,0,0.105597615,20755 -88238,O=C1c2ccccc2NC(c2ccc([N+](=O)[O-])cc2)N1O,0,0.377203,6231 -88250,CCC(C)NC(=O)Cn1c(=O)sc2ccccc21,0,0.09453242,21452 -88261,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2C)c1,1,0.82382387,344 -88268,CCCCC(=O)N/N=C(/C)C1=C(C)C(C)(C)OC1=O,0,0.12305725,19582 -88284,CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C,0,0.53408,3005 -88296,COC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,0,0.22633286,12343 -88306,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)cc1,0,0.11773412,19973 -88339,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccccc1,0,0.13573165,18656 -88361,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.9128729,86 -88363,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.25128275,11001 -88367,COC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.09959983,21128 -88382,Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br,0,0.12928085,19140 -88386,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc(F)cc1,0,0.15157534,17451 -88389,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1Cl,0,0.2694874,10146 -88395,O=C(CCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.16737416,16332 -88411,CCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C,0,0.36347854,6623 -88418,Cc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1C,0,0.16417761,16559 -88423,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1,0,0.07957988,22258 -88433,CC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1cccc(C)c1,0,0.12105567,19727 -88446,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl,0,0.15316623,17345 -88454,CCn1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.16453144,16535 -88470,CN(C)NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.17799333,15543 -88472,CCN1/C(=C\C=C(C(C)=O)C(C)=O)Sc2ccccc21,0,0.46065167,4293 -88494,CC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl,0,0.43986794,4719 -88504,CSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1,0,0.24865957,11131 -88525,O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)N1,0,0.5437271,2880 -88538,CCC1CO/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1,0,0.13984598,18354 -88584,CCc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.13111618,18994 -88586,CCOc1ccc(/C=N/Nc2ccccn2)cc1,0,0.3913504,5838 -88606,CCOc1ccc2c(c1)ncn2Cc1ccccc1,0,0.39058957,5861 -88607,O=C1CSC(c2ccccc2Cl)N1,0,0.21705405,12919 -88619,CCN(CC)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1,0,0.40860635,5409 -88625,COC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-],0,0.29349148,9083 -88635,O=C(NCc1ccco1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.13993372,18350 -88644,CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.12972155,19100 -88646,O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1C=NCCC1=CCCCC1,0,0.21487598,13055 -88660,N#CCCN(Cc1cccnc1)C(=S)Nc1ccccc1Cl,0,0.13105978,18997 -88664,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2)n1C,0,0.28265113,9561 -88697,CCOC(=O)CSc1nc(C)cc2c1C(=O)OC2,0,0.16121915,16783 -88706,CCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2,0,0.2255871,12392 -88738,CN(C)NC(=O)C(NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2,0,0.12443932,19473 -88747,COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1,0,0.5439877,2876 -88749,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1,0,0.43374884,4844 -88752,Cc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1[N+](=O)[O-],0,0.22227481,12577 -88758,CC(=O)C1=C(O)C(=O)OC1c1ccc(C)cc1,0,0.25611806,10755 -88761,CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21,0,0.392368,5814 -88770,CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C,0,0.4639413,4231 -88808,CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CCCC2=O,0,0.4933191,3661 -88840,CCn1c(C)[n+](Cc2ccccc2)c2ccc(C(=O)OC)cc21,0,0.4812146,3877 -88841,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CCCO1,0,0.15921599,16914 -88850,CSc1sc(C)cc1C=O,0,0.4055517,5479 -88869,Cc1cc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc2n1,0,0.2727616,10012 -88875,C(=N\Nc1nccs1)\c1cccnc1,0,0.3199054,8072 -88884,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2ccco2)c(C)c1,0,0.12933156,19134 -88914,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1,0,0.6559218,1500 -88930,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c1,0,0.31684962,8176 -88942,CCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.17507985,15761 -88961,COc1ccc(NC2=C(C(C)=O)C(c3ccc(N(C)C)cc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.4585873,4331 -88967,O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1ccccc1F,0,0.29857183,8869 -88989,Cc1cccc(Cn2ccc(N)n2)c1,0,0.19128582,14576 -88998,Cc1ccccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,0,0.30759856,8487 -89033,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N,1,0.56454915,2555 -89038,CN(CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12)Cc1ccccc1,0,0.30696428,8515 -89040,Cn1c(=O)cc(OCC(=O)NCCc2ccc(Cl)cc2)c2ccccc21,0,0.21808456,12844 -89042,Cc1cc([N+](=O)[O-])nn1CC(=O)NCCc1c[nH]c2ccccc12,0,0.12377617,19518 -89043,O=C1CSC(c2cccnc2)N1c1cccc(Cl)c1,0,0.20127521,13941 -89044,COc1ccc(-n2c(CNC(=O)c3cccs3)n[nH]c2=S)cc1,0,0.20466049,13709 -89048,Nc1nc(=S)n(-c2ccccc2)[nH]1,0,0.21731114,12905 -89052,Cc1cc(C(=O)Nc2ccc(F)cc2C)n(-c2ccccc2)n1,0,0.32698756,7814 -89057,CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=NCCN1,0,0.36322007,6633 -89059,Cn1c(=O)cc(OCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.22084124,12656 -89070,CCC(C)NC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.056759346,23076 -89077,COc1cc(OC)cc(C(=O)Nc2cccnc2)c1,0,0.21914066,12773 -89088,Cc1nnsc1C(=O)N/N=C/c1ccc(OC(F)(F)F)cc1,0,0.38110787,6103 -89091,Cc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.3144962,8244 -89115,Cc1nnsc1C(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.39834875,5665 -89126,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccc(C)cc2)CC1,0,0.05734812,23057 -89131,CCN(CC)CCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.123908974,19510 -89154,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2CC)cc1,0,0.12864764,19193 -89173,CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.1679133,16286 -89209,COc1cc(C(=O)NCCC(=O)NC(C)C)cc(OC)c1OC,0,0.080569506,22208 -89229,Cc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCO2,0,0.23991574,11615 -89232,CC(Sc1ccccc1)C(=O)NN=C1CCN(C)CC1,0,0.18026133,15380 -89243,CCc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)cc1,0,0.38125455,6098 -89249,CCOC(=O)C(NC(C)=O)C(O)c1ccc([N+](=O)[O-])cc1,0,0.1841518,15088 -89260,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1,0,0.5069105,3420 -89263,CCOC(=O)CCNCc1ccc(F)cc1,0,0.21091637,13307 -89279,O=C(CCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.21124734,13283 -89320,CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Br,0,0.5045053,3464 -89341,Cc1nn(C)c(C)c1CNC(=O)Nc1cccc(Cl)c1C,0,0.3078428,8474 -89349,CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C(=O)N(CC)CC)sc21,0,0.121900804,19676 -89383,Cc1ccccc1-c1oc(C)c(C)[n+]1[O-],0,0.49087122,3708 -89432,C/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)C(=O)NCCO,0,0.0812963,22165 -89433,CC(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,1,0.57380354,2414 -89436,CCOC(=O)C(C(C)C)C(N)Cc1ccc(F)cc1,0,0.25747308,10696 -89437,CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1,0,0.33963874,7384 -89440,CCCN1Cc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2C1=O,0,0.20432355,13726 -89446,CCCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.32357413,7934 -89454,COc1ccc(OC)c(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3C)c2=O)c1,0,0.5522925,2745 -89484,CN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1cccnc1,0,0.23818803,11689 -89500,COc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1,0,0.28131926,9623 -89513,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1F,0,0.32188368,7995 -89516,Cc1ccc2cc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1,0,0.768168,604 -89534,CC(=O)Nc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1,0,0.34919533,7056 -89552,O=C1CSC(c2ccccn2)N1c1ccc(F)cc1F,0,0.32141182,8017 -89585,CS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.24062,11576 -89608,C#CC(C)(CC)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1,0,0.14660025,17832 -89626,Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1,0,0.18670456,14881 -89650,COc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1,0,0.56634015,2530 -89651,CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21,0,0.55463904,2715 -89657,COc1cccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)c1,0,0.18122163,15300 -89663,COc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)c(OC)c1,0,0.10742902,20660 -89665,CCc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,0,0.28527683,9441 -89673,Cc1ccc(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.5294368,3079 -89708,CCC(Br)C(=O)Nc1ccc(OC)cc1,0,0.2154199,13021 -89733,CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N(C)C,0,0.18432555,15069 -89747,Cc1cccc(CSCc2ccc(C(=O)NC3CCCC3)o2)c1,0,0.2076066,13516 -89759,COc1cccc(OCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c1,0,0.6459523,1585 -89762,O=C(c1ccccc1)c1ccccn1,0,0.21477628,13061 -89767,CCC(C)NC(=O)CN1C(=O)C(CC)Sc2ccccc21,0,0.10240576,20944 -89787,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCCC3C)CC2)cc1,0,0.17741445,15584 -89796,COC(=O)c1cccnc1NC(=S)NC1CCCCC1,0,0.14881322,17671 -89800,O=C(NCCCO)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.52826935,3090 -89811,CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCCOC)c2=O)CCCCC4)cc1,0,0.19398277,14390 -89824,CN(C)C(CNC(=S)Nc1ccc(F)cc1)c1cccnc1,0,0.20902792,13421 -89826,O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.1770241,15625 -89827,Cc1ccccc1C1N(c2nccs2)C(=O)C2CCCN21,0,0.28314233,9532 -89844,COc1cccc(CNC(=O)CSc2cc(=O)n(C)c3ccccc23)c1,0,0.29451573,9029 -89857,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccccc1,0,0.087514915,21838 -89862,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.37817636,6196 -89865,O=C(Nc1cccs1)Nc1ccccc1Br,0,0.28434792,9486 -89881,Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1,0,0.31329256,8284 -89899,CCc1ccc(CNC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1,0,0.31176168,8354 -89922,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCCCN1CCOCC1,0,0.07319569,22537 -89925,Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(F)cc1,1,0.47906795,3919 -89927,CCC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(Cl)cc21,1,0.5896805,2175 -89959,CC(=O)Oc1ccc(C2(C)CC(C)(C)NC(=S)N2C)c(OC(C)=O)c1,1,0.19205913,14528 -89975,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.39401424,5766 -89985,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1Cl,0,0.19366178,14406 -90004,O=C(CSCc1ccccc1F)NCc1ccc(F)cc1,0,0.23694266,11754 -90016,C=CCNC(=S)NNC(=O)c1ccncc1,0,0.05895019,23011 -90017,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1,0,0.10893574,20563 -90023,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.35876012,6763 -90033,CC1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1ccccc12,0,0.31150168,8361 -90043,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1ccccc1F,0,0.21996407,12715 -90073,CCOc1ccc(OCC)c(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.4220925,5097 -90078,COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c1,0,0.30466852,8605 -90079,CCOC(=O)c1cnc2ccccc2c1Nc1cccc(C(=O)O)c1,0,0.3516028,6981 -90104,CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(CC)c2)c1C(=O)OCC,0,0.20708045,13546 -90114,COc1cccc(CNc2cccc(C(F)(F)F)c2)c1O,0,0.4949995,3636 -90123,Cc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,0,0.7361908,800 -90147,Cc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.07625156,22405 -90154,CCOc1ccccc1NC(=O)CCn1cccc1,0,0.20894574,13431 -90197,CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.39647782,5716 -90211,COC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.10935046,20534 -90226,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1OC,0,0.40056083,5611 -90256,CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1,0,0.17453548,15802 -90259,COc1ccccc1CNC(=O)CSc1ccsc1[N+](=O)[O-],0,0.13977467,18356 -90261,O=C1c2cccnc2C(Nc2ccc(Br)cc2)N1Cc1cccs1,0,0.4171653,5206 -90290,COC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.17408842,15837 -90291,Clc1ccccc1CNc1nc2ccccc2n2cnnc12,0,0.59559757,2121 -90298,O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21,1,0.6743038,1332 -90312,Cc1c(NC(=O)c2cc(-c3ccc(O)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.3000357,8806 -90324,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.18310164,15175 -90333,COc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.16801946,16271 -90354,CCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C,1,0.39650676,5714 -90359,COc1ccc(OC)c(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.51217824,3348 -90371,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1,0,0.57588536,2383 -90421,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(Cl)c1,0,0.41293645,5308 -90427,CCOc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1,0,0.39604184,5733 -90431,COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1,0,0.4091694,5396 -90437,O=C(NNC(=O)c1cccs1)c1ccc2ccccc2c1,0,0.22622491,12355 -90459,COc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1OC,0,0.09305094,21533 -90466,OCC(O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.20907609,13416 -90469,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCS1,0,0.1557295,17170 -90487,COc1cccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)c1,0,0.22203475,12591 -90490,COc1cc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2cc1OC,0,0.5515604,2760 -90506,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)C1,0,0.37077713,6417 -90516,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(Cl)cc1,0,0.34457192,7215 -90572,CCCCC(CC)CNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O,0,0.101306565,21014 -90587,Cc1ccc(CNC(=O)CNC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1,0,0.2955118,8992 -90588,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)c1C,0,0.5772279,2362 -90596,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1cccs1,0,0.16465604,16523 -90608,CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1F,0,0.6073084,2001 -90626,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.26636383,10273 -90630,CCc1ccc(C(O)(c2ccccc2OC)C(CN2CCOCC2)c2ccccc2)cc1,0,0.7804617,543 -90636,CC1=CC(C)(C)NC(=O)N1c1ccc(C)cc1,0,0.2783095,9733 -90651,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1,0,0.14573877,17889 -90655,COc1ccccc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.3662939,6534 -90666,CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.61445844,1912 -90673,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(=O)c2=O)CC1,0,0.17680436,15643 -90679,Cc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.32145104,8015 -90759,CCOC(=O)c1c(O)c(Cl)c(C)[nH]c1=O,0,0.26851442,10187 -90768,Cn1c2ccccc2c2cnn(CC(=O)Nc3cccc(F)c3)c(=O)c21,0,0.21352386,13141 -90814,COc1ccccc1NC(=O)CSc1ccc(-c2cccs2)nn1,0,0.18422009,15081 -90815,CCOC(=O)C1CCN(c2c(NCc3ccc(N(C)C)cc3)c(=O)c2=O)CC1,0,0.20844908,13455 -90821,CCOC(=O)C1CCCN(c2c(NCCc3ccc(Cl)cc3)c(=O)c2=O)C1,0,0.21064718,13323 -90833,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1OC,0,0.16251573,16683 -90849,CCOC(=O)C1CCN(c2c(NCCC(C)C)c(=O)c2=O)CC1,0,0.115411855,20137 -90850,COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.116711915,20033 -90909,O=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.17652202,15668 -90913,CC(C)NC(=O)/C=C/C(=O)O,0,0.1866832,14882 -90933,Cc1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1,0,0.3112052,8372 -90940,Cc1ccc(CN2CCN(CC(=O)O)C2=O)cc1,0,0.13184606,18944 -90949,CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.4556702,4392 -90968,COc1ccc(O)c(CNc2ccccc2F)c1,0,0.3930722,5788 -90970,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.21393567,13116 -90974,Cc1cc(C)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1,0,0.08189852,22130 -90996,CCNc1nc(NCC)nc(NC(N)=S)n1,0,0.19999304,14020 -91000,CCc1cccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1,0,0.44663873,4598 -91016,COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)c1,0,0.21263869,13193 -91034,Cc1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.26776332,10217 -91055,O=C(CSc1ccc(-c2cccs2)nn1)Nc1ccccc1F,0,0.19190352,14538 -91078,Cc1c(Cl)cccc1NC(=S)N(Cc1ccco1)C(C)c1ccccn1,0,0.3879034,5928 -91105,CCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.1130293,20310 -91111,COC(=O)CNC(=O)/C=C/c1cc(Br)ccc1OC,0,0.17422742,15827 -91126,COc1ccc(CNC(=O)CCSCc2ccccc2C)cc1,0,0.2536893,10876 -91128,CCS(=O)(=O)c1ccc(OC)c(N=Nc2ccc(O)c3ncccc23)c1,0,0.41964418,5149 -91134,CCOc1ccc(NC(=O)NC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33391678,7569 -91147,O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1,0,0.47006938,4092 -91163,CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.34129396,7324 -91186,CC(=O)NNc1ncnc2c1cnn2-c1ccccc1,0,0.24724624,11212 -91189,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1c(F)cccc1Cl,0,0.151155,17491 -91206,CCOC(=O)C1CCN(c2c(Nc3cc(C)cc(C)c3)c(=O)c2=O)CC1,0,0.24880317,11116 -91208,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21722043,12910 -91209,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccco3)ccc21,0,0.14370885,18038 -91211,COc1cccc(CN=c2c([N+](=O)[O-])nn(-c3ccccc3C)n2O)c1,0,0.57040226,2460 -91238,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C,0,0.21573201,13001 -91265,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2C)c1,1,0.7850191,518 -91268,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1,0,0.12956871,19118 -91316,COCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.27519408,9893 -91351,COc1ccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)cc1,0,0.45552352,4401 -91384,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.12029095,19781 -91393,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.20513353,13677 -91398,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)cc2)CC1,0,0.18024953,15381 -91401,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.14142485,18238 -91427,Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1,1,0.8489418,260 -91435,Cc1ccccc1C(=O)NNc1ncnc2c1cnn2C,0,0.30262554,8696 -91438,Fc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,0,0.26200035,10496 -91471,CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C,0,0.18128419,15293 -91484,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.39074078,5855 -91501,COCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)CC1,0,0.28725848,9348 -91608,CCCCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.22607337,12363 -91618,Cc1cccc(C)c1Nc1c(-c2ccccc2O)nc2ncccn12,0,0.5296161,3078 -91634,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N(CC)CC)cc2)CC1,0,0.098959595,21171 -91643,CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1,0,0.12423541,19487 -91674,CCOC(=O)Cn1nc(C)c(NC(=O)COc2cccc(Cl)c2)c1C,0,0.18191798,15261 -91685,O=C(Cn1cncn1)c1ccccc1,0,0.24991003,11065 -91699,COc1ccccc1/C=N\Nc1cn[nH]c(=O)c1Cl,0,0.53195035,3038 -91700,Cn1ccc2c([N+](=O)[O-])cccc2c1=O,0,0.32515183,7885 -91717,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2692137,10158 -91753,CC(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O,0,0.255577,10783 -91759,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2O)o1,0,0.49022198,3729 -91762,CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.113786615,20243 -91767,CN(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.25331625,10893 -91788,CC(C)c1onc(C(=O)Nc2cccc(O)c2)c1[N+](=O)[O-],0,0.30053687,8787 -91796,Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccccn1,0,0.47198716,4061 -91801,O=C(O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1,0,0.6474538,1572 -91821,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1,0,0.10224022,20958 -91854,O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)c1,0,0.7155939,974 -91861,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1,0,0.18788956,14808 -91871,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccc([N+](=O)[O-])c3)C2)c1,0,0.843776,278 -91872,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1O,0,0.68085396,1266 -91891,CC(C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1,0,0.26997086,10130 -91912,CCC(C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.04911825,23232 -91954,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(C)ccc2C)cc1,0,0.35504186,6859 -91955,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccc(C)c(Cl)c2)cc1,0,0.40607807,5468 -91958,COc1ccc(OC)c2c1sc(=NC(=O)C1CCCCC1)n2C,0,0.30383354,8642 -91960,Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.37069812,6421 -91976,COc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21,0,0.6108681,1959 -91992,O=C(O)c1cc(Sc2ccc(Br)cc2)nc2ccccc12,0,0.49358898,3659 -91996,CCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.18211904,15241 -91999,CCC1(C)Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.21898657,12784 -92014,COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3F)c2cc1OC,1,0.77042097,588 -92023,Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1,0,0.85381836,234 -92025,CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.071993634,22587 -92031,CCOC(=O)C(CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.1269958,19308 -92039,O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)cc1,1,0.2042835,13733 -92055,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21,0,0.18339506,15149 -92069,COc1ccccc1NC(=S)N(Cc1ccc(Cl)cc1)CC1CCC(C(=O)O)CC1,0,0.34322926,7261 -92071,COC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.110180266,20486 -92080,CCc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15776213,17025 -92082,CCOC(=O)Cn1c(=NC(=O)CC)sc2c(C)cc(C)cc21,0,0.29488298,9019 -92104,CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.12432409,19482 -92105,O=C(Cc1cccs1)NCCc1cn2ccccc2n1,0,0.14642887,17844 -92128,CCc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.3172946,8162 -92132,Fc1cc(F)cc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.28944802,9252 -92184,CNC(=S)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.22778302,12256 -92185,Cc1c(C(=O)NCCn2ccc3ccccc32)cccc1[N+](=O)[O-],0,0.37302062,6354 -92190,COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1O,0,0.7845048,523 -92195,CCC1CCCCN1C(=O)c1sc2nc(C)nc(N(CC)CC)c2c1C,0,0.6038937,2043 -92201,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.15559678,17178 -92207,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3C)c(=O)[nH]2)CC1,0,0.11502603,20160 -92223,CCn1c(=NC(=O)C2COc3ccccc3O2)sc2c(C)ccc(OC)c21,1,0.6249152,1785 -92225,COc1ccc(OC)c(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)c1,0,0.14523152,17936 -92229,Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1cccs1,1,0.8530783,238 -92235,COc1ccccc1-n1c(C)nc2cc(C(=O)NCCN3CCOCC3)ccc21,0,0.29106733,9184 -92264,O=S(=O)(NCCc1nnc2ccc(SCc3cccnc3)nn12)c1ccccc1,0,0.10189124,20978 -92279,Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,0.18651065,14894 -92288,CCN(CC)CCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.10169126,20989 -92332,COc1ccc(CNC(=O)C(C)N2C(=O)COc3ccc(C)cc32)c(OC)c1,0,0.11393772,20233 -92341,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCn3ccnc3)c3cccnc3)CC2)cc1,0,0.14844649,17693 -92350,O=C(NCCc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.119954385,19807 -92367,COc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl,0,0.6494862,1554 -92370,O=C(O)CC(NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.15634035,17122 -92388,COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,0,0.17722829,15602 -92454,Nc1nc2c(Cl)ccc(Cl)c2s1,0,0.4463833,4602 -92534,Fc1ccccc1CSc1ccc(-c2ccco2)nn1,0,0.28162527,9608 -92535,O=C(CSc1ccc(-c2ccco2)nn1)NCCc1ccccc1,0,0.10399494,20854 -92545,CCOc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1,0,0.23505116,11846 -92572,CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3,0,0.44807747,4563 -92601,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCCc3ccccc32)c2ccccc21,0,0.23608431,11805 -92615,O=Cc1ccc2cccnc2n1,0,0.40535283,5484 -92635,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1,0,0.13870858,18430 -92656,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12,0,0.7438738,743 -92666,COc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,0,0.20155168,13923 -92677,COc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1OC,0,0.39733872,5694 -92680,CCN(CC)CCN(C(=O)c1ccc(C(C)=O)cc1)c1nc2ccc(Cl)cc2s1,0,0.50015384,3540 -92695,Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1,0,0.7453277,733 -92703,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.33156788,7654 -92708,Cc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.27229163,10033 -92712,Cc1c(C(=O)C(=O)NCCCn2ccnc2)c2ccccc2n1C,0,0.26561344,10319 -92765,Cc1ccc(S(=O)(=O)/N=C/c2cc(Br)ccc2O)cc1,0,0.55757606,2666 -92778,COc1ccc(Cl)cc1NC(=O)C1(c2cccs2)CCOCC1,0,0.22245379,12565 -92784,O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1F,0,0.19635695,14235 -92801,CCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c(O)cc1OC,0,0.518033,3251 -92806,C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O,0,0.13797642,18495 -92814,O=C(CSc1nccn1-c1cccc(Cl)c1)NO,0,0.07026526,22671 -92821,Fc1ccc(-n2cc(-c3ccccc3)[n+]3c2SCC3)cc1,0,0.47905174,3920 -92831,CCN(CC)C(=S)Nc1ccc(OC(F)F)cc1,0,0.18594658,14940 -92833,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC,0,0.18646602,14900 -92856,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F,1,0.41034442,5369 -92864,NC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1,1,0.46225104,4261 -92871,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.26479653,10372 -92880,CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1,0,0.30408314,8628 -92886,Cc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.40710846,5440 -92905,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.16705285,16362 -92910,CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1,0,0.18200932,15252 -92932,CCCNC(=O)CSc1nccn1Cc1ccc(OC)cc1,0,0.057616275,23053 -92942,Cc1ccccc1C1NC(=S)NC2=C1C(=O)CC(C)(C)C2,0,0.27640975,9835 -92943,CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.32666954,7825 -92951,CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.14071013,18294 -92958,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20011829,14012 -92967,O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.5362103,2972 -92978,OC1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCS2,0,0.49463502,3642 -92982,CCOC(=O)C(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.18804385,14795 -92990,COc1ccccc1C(=O)NCc1n[nH]c(=S)n1Cc1ccccc1,0,0.27925602,9700 -92998,CC(=O)/C=C/c1ccccc1O,0,0.59957737,2082 -93010,COc1ccc(-c2ccc(SC)nn2)cc1,0,0.24233522,11468 -93030,COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.07698037,22377 -93042,Cc1cccc(N=C2CSC(=O)N2)c1,0,0.25605363,10760 -93045,Cc1c(C(=O)C(=O)N2CCN(C)CC2)c2ccccc2n1C,0,0.22356276,12506 -93069,COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC,0,0.44146803,4686 -93073,CNc1nc2c(C)cccn2c(=O)c1C=Nc1ccc(OC)cc1,0,0.52791965,3095 -93079,CCSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1OC,0,0.17203532,15977 -93085,CC1CCC(C(C)C)C(OCC(O)CNC(C)C)C1,0,0.4243825,5039 -93099,COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1,0,0.11476972,20178 -93105,COc1ccc(NC(C)=O)cc1C#N,0,0.18432966,15068 -93111,Cc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.18315838,15168 -93130,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2c(Cl)cccc2s1,0,0.50558114,3444 -93136,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(OC)c(OC)c2)C(=O)C1=O,0,0.10418507,20847 -93140,COc1ccc(N2CCN(C(CNC(=O)C(C)(C)C)c3ccco3)CC2)cc1,0,0.38023376,6135 -93144,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccccc1,0,0.3218797,7996 -93147,COc1ccc(NC(=O)C(Br)C(C)C)cc1,0,0.20203188,13899 -93177,CCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.1986293,14106 -93180,COc1ccc(C(=O)NNC2=NCCCCC2)cc1,0,0.20264821,13857 -93203,Cc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1,0,0.49237403,3678 -93209,COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1,0,0.086463764,21891 -93218,CC(=O)c1sc(NC(=O)c2ccc(C)c(C)c2)nc1C,0,0.5762821,2378 -93222,Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.21882851,12802 -93225,CCSc1nnc(CSc2ncccn2)n1C,0,0.1455196,17906 -93249,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1,0,0.08866495,21782 -93254,O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccccc1,0,0.19984244,14030 -93265,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC,0,0.097679965,21268 -93291,Cc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.30353475,8655 -93311,O=C(NCCCn1ccnc1)C(=O)c1c[nH]c2ccccc12,0,0.2274778,12274 -93330,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccc(F)cc1F,0,0.06812065,22748 -93335,O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(OC(F)F)cc1,0,0.37242168,6368 -93383,COc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1,0,0.7150012,977 -93395,Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.3893998,5893 -93410,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.37113228,6410 -93415,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1,0,0.27842933,9730 -93417,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.26593563,10300 -93456,COc1cccc(-c2ccc(SCC(=O)c3ccccc3)nn2)c1,0,0.3388612,7409 -93475,CCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C,0,0.17445539,15808 -93486,NC(=O)CSc1cn(Cc2cccc(F)c2)c2ccccc12,0,0.40140107,5584 -93493,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C,0,0.19468696,14338 -93501,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.11079916,20450 -93504,CCC(=O)NNc1nc2c(C)cc(C)cc2s1,0,0.43793723,4757 -93515,O=C(NCCSc1c[nH]c2ccccc12)c1c(F)cccc1F,0,0.34172627,7304 -93521,O=C(NNc1nc2c(F)cc(F)cc2s1)C1COc2ccccc2O1,1,0.737024,796 -93528,COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)c1,0,0.13098523,19002 -93535,Cc1cc2cc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2[nH]1,0,0.3931999,5785 -93559,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20814086,13477 -93572,O=C(NNc1nc2c(F)cccc2s1)C1COc2ccccc2O1,0,0.7827735,531 -93574,Cc1c(S(=O)(=O)NCc2ccccc2)c(=O)n(C)c(=O)n1C,0,0.13371116,18814 -93594,Cc1ccc2sc(NNC(=O)C3=COCCO3)nc2c1C,0,0.58833027,2200 -93603,Cc1ccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.6177541,1875 -93611,Cc1ccccc1/C=N/Nc1ncnc2nc[nH]c12,0,0.44987768,4530 -93616,Cc1cccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)c1C,1,0.67136645,1354 -93639,Cn1cc(C(=O)c2cccc(Cl)c2)cc1/C=N\O,0,0.43255347,4874 -93640,O=C(C/C=N\O)Nc1ccc(Oc2ccccc2)cc1,0,0.3442982,7226 -93654,N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1939901,14387 -93676,O=C(C/C=N\OCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.5241263,3154 -93681,COC(CC(=O)NNC(=S)Nc1ccccc1)OC,0,0.13793947,18499 -93686,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(F)cc1,0,0.5506899,2768 -93693,CO/N=C/CC(=O)c1cnc(-c2ccccc2)s1,0,0.37309894,6349 -93694,O=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1,0,0.20357268,13780 -93699,CC(C)Oc1cc(N)c(Cl)cc1Cl,0,0.45560715,4394 -93714,N#Cc1ccccc1S(=O)(=O)c1ccccc1C(=O)Nc1ccccc1,0,0.38770038,5933 -93729,Cc1ccc[n+](-c2nc([O-])sc2C=O)c1,0,0.34354457,7250 -93733,O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,0,0.16899273,16195 -93756,CCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1,0,0.23340382,11928 -93761,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1CC[N+](=O)[O-],0,0.4225644,5088 -93781,O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1O,1,0.75403345,682 -93800,CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,1,0.52913016,3080 -93814,CCC(=O)NNC(=O)CCC(=O)Nc1ccc(C)cc1C,0,0.1548842,17226 -93823,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1,0,0.19481014,14332 -93835,COc1cc(NC(=O)c2c(F)cccc2F)c(Cl)cc1Cl,0,0.49016607,3731 -93840,CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.22251011,12562 -93847,O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1O,0,0.40171054,5574 -93887,Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1,0,0.58272177,2284 -93893,CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12,0,0.6720238,1348 -93895,CN1CCN(C(=O)Nc2ccccc2CC[N+](=O)[O-])CC1,0,0.13682912,18591 -93898,Cc1ccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1,0,0.32501864,7887 -93899,O=S(=O)(NCc1ccccc1F)NCc1ccccc1F,0,0.20999198,13356 -93912,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(=O)[nH]1,0,0.4155961,5249 -93915,Nc1n[nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12,0,0.2636987,10417 -93930,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,0,0.54417145,2871 -93933,O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F,0,0.16476862,16511 -93959,Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.13508274,18709 -93975,COc1ccc(N2C(=O)CSCC2=O)cc1OC,0,0.20970419,13374 -93991,CN(C)c1ccc(C(=O)NNC(=O)Nc2ccccc2)cc1,0,0.12795185,19243 -94002,CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.13526021,18696 -94008,O=C(N/N=C/c1cccs1)C(=O)Nc1cccc(Cl)c1,0,0.33693805,7468 -94015,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(C(=O)O)cc1,0,0.680528,1268 -94078,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(F)cc2)c1C,0,0.48301324,3849 -94108,N#CC(c1ccccc1)N1CCOCC1,0,0.23617081,11803 -94112,O=C(O)Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1,0,0.71284354,999 -94125,C/C(=N/OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1cnccn1,0,0.27147663,10073 -94130,CCN(CC)CC(O)c1cccn1-c1ccc(CNC(=O)NC(C)C)cc1,0,0.2564252,10741 -94149,CNc1nc(-c2ccccc2)nc(-c2ccc(OC)cc2)c1C#N,0,0.81363255,392 -94161,O=C(Nc1ccccc1Cl)OCc1cncs1,0,0.43050107,4913 -94173,O=C(O)c1cccc(Oc2cccc(Cl)n2)c1,0,0.20984828,13369 -94175,CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C,0,0.4746925,4007 -94197,Cc1nc(C(F)(F)F)c(C(=O)N=CN(C)C)s1,0,0.27730474,9784 -94201,CNC(=O)c1c(Cl)cnn1-c1ccc(F)cc1,0,0.2322617,11987 -94209,COc1cnc(-c2ccccn2)nc1N(C)C,0,0.32252422,7975 -94215,NC(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.4662736,4181 -94218,O=C(NNc1cccc(Cl)n1)C(F)(F)F,0,0.20213223,13889 -94240,COc1ccc2c(C#N)c3ccccn3c2c1,1,0.60121745,2065 -94243,CC(=N)c1c(O)c2ccccc2oc1=O,0,0.33571115,7504 -94263,NC(=O)NOCc1ccc(F)cc1Cl,0,0.17735147,15591 -94264,NC(=O)NCc1ccc(F)cc1,0,0.16127723,16775 -94265,CC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.31418723,8254 -94292,CC(C)CC(NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(N)=O,0,0.038182836,23367 -94302,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1,0,0.39254636,5807 -94317,CCCCNC(=O)Nc1nc(SCC(=O)OCC)n[nH]1,0,0.08628248,21899 -94320,COC(=O)C(C(=O)OC)c1ccc(-n2cccc2)cc1,0,0.24598864,11264 -94324,COc1ccc(C(=O)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,0,0.35406074,6894 -94339,O=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O,0,0.17762169,15565 -94352,CN(C)C(/C=C/Nc1cccc(Br)c1)=C(C#N)C#N,0,0.60503095,2027 -94385,N/C(=N\O)c1ccccc1N1CCCCC1,0,0.33441773,7552 -94388,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=O,0,0.5609536,2608 -94412,O=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1,0,0.12833734,19215 -94415,CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,0,0.7239467,908 -94416,O=C(CC1NCCc2ccccc21)Nc1ccccc1Cl,0,0.30373862,8646 -94434,CCCCc1nc2cc(Cl)ccc2o1,0,0.3424992,7287 -94436,Nc1ncc2c(n1)-c1cc(Cl)ccc1SC2,0,0.58224326,2292 -94447,Cc1cc2ncc(-c3cccc(Cl)c3)cn2n1,0,0.4225862,5086 -94449,CN(C)/C=N/NC(=O)c1ccc(Cl)cc1,0,0.30160365,8739 -94457,COC(=O)C1CSC(c2ccc(Cl)cc2)N1C(=O)c1ccccc1,0,0.27587134,9863 -94489,NC(=O)NOCc1ccccc1F,0,0.1624927,16687 -94506,COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1,0,0.24403073,11380 -94513,O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccccc1,0,0.27140388,10078 -94516,CN(C)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.23030813,12107 -94526,COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1,0,0.38465136,6009 -94534,C=CCNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,0,0.15075628,17528 -94546,COc1ccc(/C=C/C2=NN(C)C(=O)CC2)cc1,0,0.66182363,1447 -94554,Cc1cc(C(C)(C)C)oc1C(=O)OCC(=O)NC1CCCCC1,0,0.15327162,17335 -94576,CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.2341689,11889 -94581,CCOC(=O)CSc1n[nH]c(NC(=O)CC)n1,0,0.066612296,22802 -94592,Cc1ccn2cc(CC(=O)O)nc2c1,0,0.1388872,18416 -94597,CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O,0,0.14803244,17721 -94611,Fc1ccccc1N1CCN(Cc2cnc(Cl)s2)CC1,0,0.38402924,6020 -94626,COc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1,0,0.11558585,20126 -94635,CC1(C)CN(c2cccc(C#N)c2)C1=O,0,0.17074344,16066 -94640,CCCNC(=O)CSc1nnc(-c2ccc(F)cc2)o1,0,0.08676476,21876 -94648,CC(C)(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.40068614,5605 -94650,Cc1cc(C)c(S(C)(=O)=O)c(=O)[nH]1,0,0.23354194,11922 -94651,O=C(CS(=O)c1ccc(F)cc1)Nc1ccccc1Cl,0,0.18864332,14745 -94652,CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1Cl,0,0.6144388,1913 -94662,CCCn1c(-c2ccc[nH]c2=O)nc2cc(C)c(C)cc21,0,0.4055607,5476 -94675,Cc1ccccc1CNC(=O)C(=O)Nc1nccs1,0,0.14166974,18211 -94709,COc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2Cl)cc1,0,0.17846043,15524 -94718,CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,0,0.26119208,10531 -94728,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1,0,0.21205407,13233 -94732,COc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1,0,0.537831,2954 -94741,O=c1[nH][nH]c(=O)n1-c1ccccc1,0,0.14956188,17610 -94746,COC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccc(C)cc1,0,0.39229134,5815 -94752,CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.34467003,7212 -94753,COC(=O)N/N=C(\C)c1ccco1,0,0.19604099,14260 -94758,COc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1,0,0.36638075,6531 -94770,CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.22589163,12376 -94775,CC(=O)NC1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.10895491,20560 -94780,CCOC(=O)C(=O)c1c(C)cc2ccccn12,0,0.32943505,7731 -94807,COc1cc(C=O)ccc1OCc1ccc(Cl)nc1,0,0.5743356,2405 -94838,CSc1nc(C)cc(Oc2ccc(OCC(N)=O)nn2)n1,0,0.1467104,17819 -94863,O=C(NCCO)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1,0,0.56110984,2607 -94872,CCOC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.568116,2500 -94895,NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.4725133,4050 -94913,C=CCNC(=O)c1c(C(F)(F)F)nn(C)c1Cl,0,0.06023884,22979 -94925,O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1,0,0.3626137,6652 -94927,COCCOc1cc(NC(=O)CS(=O)(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.119139194,19856 -94931,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1csnn1,0,0.20211433,13893 -94938,CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O,0,0.38983664,5883 -94952,CO/N=C/c1cccn1-c1nccc(OC)c1C#N,0,0.44141963,4689 -94972,O=C(Nc1ccc(F)cc1F)c1cccn(Cc2ccccc2)c1=O,0,0.26061922,10559 -94978,COC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.18292396,15185 -94985,Cc1ccc(/C=C/C2=NN(C)C(=O)CC2)cc1,0,0.6810359,1262 -94994,COc1ccc(-c2cn3cccc(C)c3n2)cc1F,0,0.53156805,3047 -94996,Cn1nnnc1SCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.06074905,22964 -95013,CCNc1nc(Oc2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.5790079,2338 -95021,CN(C)/C=C/C(=O)c1ccccc1,0,0.70740575,1045 -95037,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1,0,0.68045294,1270 -95048,CCOC(=O)C1(C)Oc2cccnc2NC1=O,0,0.12842883,19208 -95067,Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1,0,0.47745943,3953 -95082,CCNC(=O)Oc1ccc(-c2csnn2)cc1,0,0.16964212,16152 -95088,O=C(Nc1ccc(F)cc1F)c1cncc(Br)c1,0,0.3006862,8779 -95094,O=C(O)C1CC(O)CN1c1nc(Cl)ccc1[N+](=O)[O-],0,0.15888125,16935 -95098,Nc1nc(N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,0,0.27579352,9866 -95114,Cc1cccc(C(=O)OCc2cncs2)c1,0,0.36801124,6488 -95151,COc1ccc(C2NC(c3ccc(OC)cc3OC)C(C)C(=O)C2C)c(OC)c1,0,0.51350695,3328 -95212,CNC(=O)c1oc(-c2ccccc2)nc1C,0,0.12351539,19548 -95221,CCOC(=O)CN=C/C(C(C)=O)=C(/C)O,0,0.26629484,10279 -95230,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1O,0,0.48182312,3866 -95240,COc1ccc(CN2C(=O)CCCc3ccccc32)cc1,0,0.369921,6441 -95254,Cc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F,0,0.43234876,4879 -95306,CN(O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.14387637,18028 -95310,Cc1ccccc1NC(=O)Cn1nnc2ccccc21,0,0.18519479,15001 -95323,Cc1cccc(CN2CCSc3sccc3C2=O)c1,0,0.3065714,8535 -95327,Cc1ccc(CN2CCSc3sccc3C2=O)cc1,0,0.31490594,8233 -95332,O=C(O)COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1,0,0.27919602,9703 -95337,Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O,0,0.3397268,7382 -95362,COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1,0,0.7451409,735 -95363,CN(C)/C=C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1,0,0.50967866,3380 -95384,COc1cc2ncnc(NCc3ccc(Cl)cc3)c2cc1OC,0,0.73330635,823 -95401,CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCCl)O2,0,0.3238036,7921 -95419,C#CCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O,0,0.49506095,3635 -95437,CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCO)O2,0,0.20284931,13847 -95446,CC(=O)Nc1sc2c(c1C(c1cccc(F)c1)N1CCN(CCO)CC1)CCCC2,0,0.60458577,2031 -95450,CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.14352268,18054 -95489,CC1CN(Cc2nc3ccccc3c(=O)[nH]2)CC(C)O1,0,0.24527422,11304 -95519,COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1OC,0,0.4461662,4605 -95520,COc1ccc(Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)cc1,0,0.32877505,7754 -95534,Cc1ccccc1C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.577951,2353 -95536,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCO)n1,0,0.29602355,8972 -95560,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)nn(Cc2ccc(F)cc2)c1C,0,0.35297534,6928 -95563,COC(=O)CSC1=NN1c1cc(C)nc(N)n1,0,0.23965397,11627 -95568,O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1,0,0.2444712,11351 -95581,Fc1ccc(Oc2cnns2)cc1,0,0.22838023,12222 -95584,O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12,0,0.7921658,485 -95612,O=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.20262012,13858 -95619,CN(C)/C=N/c1nc2nccc(-c3ccccn3)n2n1,0,0.16756704,16314 -95643,C=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S,0,0.63976234,1647 -95681,COC(=O)/C=C/c1oc2ccccc2c1C,0,0.44752198,4582 -95708,CC(=O)OC[C@H]1COc2ccc3ccccc3c2[C@H]1N(C)C(C)=O,0,0.19008112,14648 -95709,CN1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.37317672,6347 -95720,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2ccccc2)CC1,0,0.24967849,11072 -95764,C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1,0,0.10280913,20924 -95803,CCc1cccc(C)c1NC(=S)N1CCCCC1c1cccnc1,0,0.2656138,10318 -95805,COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1,0,0.44139892,4692 -95828,CCc1cccc(CC)c1NC(=O)c1ccc(-n2cncn2)nc1,0,0.18687098,14869 -95830,COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N,0,0.46527642,4200 -95895,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)C1,0,0.35058534,7013 -95897,Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl,0,0.36477607,6582 -95900,Cn1[nH]c(-c2ccccc2)c(/C=N/O)c1=O,0,0.33666512,7480 -95902,Cc1nnc(-c2ccccc2)[nH]c1=O,0,0.16499798,16493 -95914,CS(=O)c1ccccc1-c1nc(-c2cccc(Cl)c2)no1,0,0.2684914,10188 -95918,CS(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.3130364,8291 -95922,Cn1cc(-c2ccccc2)cc(C#N)c1=O,0,0.36199582,6671 -95949,CO/N=C/C(=N\Nc1cc(OC)cc(OC)c1)C(=O)c1ccccc1,0,0.6634904,1427 -95975,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.14017437,18334 -95989,Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)n[nH]1,0,0.3134797,8278 -95990,CC(Oc1ccccc1)c1ccn[nH]1,0,0.13574123,18655 -96001,CS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21,0,0.23695487,11753 -96002,CS(=O)(=O)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,0,0.21482238,13059 -96009,O=C(O)CS(=O)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.13934967,18391 -96030,Cc1nc2c([N+](=O)[O-])c(C)c(C)cc2[nH]1,0,0.5697862,2471 -96059,OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)F,0,0.25047395,11045 -96072,C=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O,0,0.3478928,7102 -96080,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1,0,0.2268316,12313 -96115,Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N,0,0.45212758,4478 -96120,O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.42305478,5078 -96140,C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.26103488,10537 -96142,CC(C)Sc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.2816801,9605 -96159,CN(C)/C=N/c1nc2ncc(-c3ccc(Cl)cc3)c(/N=C/N(C)C)n2n1,0,0.7448336,737 -96163,CN(C)/C=N/c1nc2nccc(-c3ccc(F)cc3)n2n1,0,0.23295762,11955 -96171,CNc1c([N+](=O)[O-])cnn1-c1ccccn1,0,0.21071254,13318 -96181,Cc1cccc(C)c1NC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.22211537,12585 -96226,COc1ccc(NC(=O)C2=Cc3cccc(OC)c3OC2)cc1,0,0.55427545,2720 -96232,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1,0,0.24206328,11479 -96237,OC(CNCc1ccccc1F)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.73809767,788 -96250,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.07413507,22503 -96271,COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)c1,1,0.69951606,1104 -96299,Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.22073346,12662 -96310,CCN=C(NCC)SC1CC(=O)N(c2ccc(OCC)cc2)C1=O,0,0.24268447,11448 -96317,O=C(Nc1ccc(F)cc1)c1csc(Cc2ccccc2)n1,0,0.58052564,2322 -96321,O=C(O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F,0,0.3321551,7640 -96337,O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccccc1,0,0.37018552,6435 -96342,COC(=O)c1c(C(=O)OC)c(-c2ccc(C(C)(C)C)cc2)n2c1CS(=O)C2,0,0.48255563,3853 -96347,COC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,1,0.31032985,8395 -96370,O=C(O)CS(=O)(=O)c1ncc(Cl)cc1Cl,0,0.3166051,8180 -96372,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1,0,0.4014919,5579 -96409,CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1,0,0.39386708,5768 -96437,C=CCn1c(-c2cccnc2Cl)nc2ccccc21,0,0.25773796,10688 -96447,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(OC)cc1,0,0.1477516,17741 -96475,Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C(F)(F)F,0,0.112110525,20372 -96483,COC(=O)C1CSC(C)(C)C(=O)N1,1,0.13748851,18532 -96518,COc1ccc(Cc2c(N)nc(C)nc2N)cc1,0,0.55056757,2772 -96520,N#Cc1cccc(N=c2ssnc2Cl)c1,0,0.32214108,7987 -96521,NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.27668348,9815 -96527,CC(C)NC(=O)CCCc1c[nH]c2ccccc12,0,0.16965866,16150 -96563,CCOC(=O)c1cnc2c(cnn2C)c1OC(CN)C(F)(F)F,0,0.28063545,9656 -96564,Cc1cccc(C)c1-n1c(C)nn(CCOc2ccccc2)c1=O,0,0.36335075,6627 -96586,COc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,0,0.46914437,4119 -96596,CNC(=O)N1c2ccccc2NC(=O)CC1C,0,0.16845697,16238 -96605,C=CCn1cccc(C(=O)Nc2ccc(OCC)cc2)c1=O,0,0.23008192,12123 -96635,Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(N)=O,0,0.12043367,19767 -96646,CC(C)(C)NC(=O)C1Cc2ccccc2CN1,0,0.21651164,12951 -96675,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10545508,20762 -96677,Cc1cc2ncc(C(=O)N=CN(C)C)cn2n1,0,0.21187887,13241 -96692,Cc1cc(NC(=O)c2sc(Nc3ccc(F)cc3)nc2N)no1,0,0.45916024,4324 -96701,OC(CNCCCCNCC(O)C(F)(F)F)C(F)(F)F,0,0.2489658,11106 -96721,COc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1Cl,0,0.4541423,4433 -96731,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1,0,0.8096952,407 -96756,Cc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1,0,0.24516153,11312 -96766,O=[N+]([O-])c1ccccc1OCc1nc(-c2cccs2)no1,0,0.2896762,9241 -96769,CCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S,0,0.34193572,7297 -96777,Cn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.30471906,8598 -96795,COc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.18979783,14666 -96797,O=C(O)C1CCN(Cc2ccccn2)CC1,0,0.15787166,17016 -96801,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccc(F)cc3)CC2)cc1,0,0.056264292,23089 -96809,CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1,0,0.6567451,1493 -96866,CNc1cc(Cl)nc(SC)n1,0,0.24584745,11270 -96884,O=C/C(=C\Nc1ccc(S(=O)(=O)CCO)cc1)c1nc2cc(Cl)ccc2o1,1,0.92106926,70 -96891,CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1,0,0.32764515,7796 -96908,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.16646501,16400 -96917,COC(=O)C(/C=N/O)NC(=O)c1ccccc1,0,0.18427491,15073 -96933,Cc1cccc(-n2c(O)c(C=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)c1,0,0.1881985,14781 -96950,O=C(NNc1cc(Cl)ccc1Cl)c1cccnc1Cl,0,0.4658723,4190 -96951,C=CCn1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1=O,0,0.11401602,20225 -96957,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.06453581,22852 -97000,COC(=O)CCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.11756231,19987 -97004,CC(=O)c1cn(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12,0,0.3946558,5756 -97010,CCOc1ccc(/C(C)=N/NC(=O)C(OC)c2ccccc2)cc1,0,0.2807243,9651 -97041,Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.29159936,9158 -97048,CC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.07157791,22607 -97055,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Br)c1)CC(=O)N2,0,0.39033258,5869 -97074,Cc1ccc(-n2ccc(-c3nn(-c4ccccc4)ccc3=O)n2)cc1,0,0.6947252,1153 -97091,O=c1cc(O)c2ccccc2n1Cc1ccccc1Cl,0,0.58381486,2261 -97107,O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1,0,0.4098685,5379 -97114,CCCS(=O)c1nc(C)cc(C)c1S(C)(=O)=O,0,0.20221996,13883 -97161,c1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.3717096,6391 -97162,Fc1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.41322264,5300 -97177,Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,0,0.20595682,13626 -97180,COc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.6182424,1869 -97181,c1ccc(OCc2cc(-c3ccccc3)no2)cc1,0,0.50040203,3535 -97182,N#C/C(=C/c1ccc(F)cc1)C(N)=S,0,0.52719796,3103 -97191,Cc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.161934,16725 -97203,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(CC)CC,0,0.20167986,13916 -97208,OCCOCCOc1cccc2[nH]ccc12,0,0.24298686,11434 -97224,O=C(O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.18089433,15329 -97263,CO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1,1,0.4944329,3644 -97264,Cc1cccc2cc(C#N)c(SCC#N)nc12,0,0.6650459,1414 -97283,COc1cc(C(=O)OCCc2c(C)nc3nc[nH]n3c2=O)cc(OC)c1OC,0,0.32579157,7853 -97288,COc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.2468075,11236 -97312,CCc1ccc(OCCn2cccn2)cc1,0,0.25031647,11051 -97319,Cc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1,0,0.22168626,12614 -97323,O=C1CC(C(=O)Nc2ccc(Cl)cc2)n2ncnc2N1,0,0.12832917,19220 -97333,CS(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.102371395,20949 -97336,CN(C)C(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.23130286,12051 -97343,C=CCn1nnnc1-c1cccc(Cl)c1,0,0.15029618,17558 -97350,Oc1c(Br)cc(Br)cc1C=NCc1ccc(F)cc1,0,0.72966987,862 -97366,COCCNc1nc(Cl)c(C#N)s1,0,0.34227633,7290 -97377,CCOc1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,0,0.6940898,1161 -97378,O=Cc1ccc(Oc2cnccn2)cc1,0,0.37078148,6416 -97403,COc1ccc(NS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.5526815,2740 -97404,Cn1c2ccccc2c(=O)c2c(O)cccc21,0,0.5031883,3482 -97414,COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc(OC)c1OC,0,0.46094096,4284 -97418,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1,1,0.41458854,5271 -97434,Cc1ccc(-c2csc(CC(N)=O)n2)cc1,0,0.22679034,12316 -97543,CCOC(=O)C/C(N)=N/N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.20434724,13722 -97558,O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1,0,0.4821942,3858 -97573,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.23586498,11813 -97580,COc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)cc1,0,0.45529997,4405 -97585,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)c1c(ccc3ncccc13)N2,0,0.86098295,209 -97595,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O,0,0.17554328,15731 -97609,COc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.26129666,10528 -97630,CCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12,0,0.18766886,14825 -97632,COC(=O)c1ccncc1N,0,0.16214211,16710 -97640,CN(C)/C=C1\N=C(c2ccccc2)OC1=O,0,0.20367014,13777 -97653,N#Cc1cccn1-c1nccc(-c2cccs2)n1,0,0.5218812,3192 -97657,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1ccc(F)cc1,0,0.66311455,1433 -97658,Cc1cc(Cl)ccc1Oc1ncnc2onc(C)c12,0,0.32689583,7817 -97692,Nc1ccc(C(=O)N/N=C\C=C\c2ccc([N+](=O)[O-])cc2)cc1,0,0.48007187,3905 -97698,CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12,0,0.3366299,7481 -97711,COC(=O)C1CC(c2ccc(Cl)cc2)=NO1,0,0.3652798,6565 -97717,COC(=O)Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O,0,0.40448686,5505 -97750,Cc1c2c(nc3nnnn13)CCCC2,0,0.25368607,10877 -97805,CCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,0,0.15388443,17294 -97809,COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,0,0.26227686,10483 -97825,CC1(C)CC(=O)C(Br)=C(O)C1,0,0.14748481,17750 -97828,COc1ccc(CCn2ccc(O)c(Cc3c(F)cccc3Cl)c2=O)cc1OC,0,0.5139194,3324 -97842,Cc1cc(N2CCOCC2)n2cc(-c3ccccc3)nc2n1,0,0.3466804,7143 -97875,Oc1c(Br)cc(Br)cc1C=NCc1ccccc1,0,0.658196,1479 -97902,CCOC(=O)C(C)Oc1ccc(OCc2ccccc2)cc1,0,0.29130077,9175 -97904,COc1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.22098625,12644 -97911,CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,0,0.29421538,9044 -97915,COc1ccc(S(=O)(=O)CC2(O)CCN(C(=O)C(C)(C)C)CC2)cc1,0,0.255866,10769 -97929,Cc1cc(C(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.5394082,2940 -97933,CCN(CC)c1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,0,0.7060369,1058 -97944,COc1cc(C#N)c(N=C(SCC#N)N2CCOCC2)cc1OC,0,0.15971279,16883 -97956,COC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.26517814,10344 -97981,Cc1ccc(-n2c(C)nn(CC#N)c2=O)cc1,0,0.22756353,12269 -97984,Cc1ccc(-c2nc3ccccc3c(C(=O)O)c2CC(=O)O)cc1,0,0.44273266,4660 -98013,O=c1/c(=C\c2ccc(F)cc2)sc2n1CCCN=2,0,0.5629945,2577 -98029,COc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.121891245,19677 -98041,CCOC(=O)CNC(=O)c1ccc(OCC(F)(F)F)cc1,0,0.09648924,21344 -98065,CCCCCCN1CCN(c2ccccc2Cl)CC1,0,0.4036459,5527 -98067,Cc1cccc(N2C(=O)C3CC3C2=O)c1,0,0.18889259,14737 -98068,O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.35763177,6802 -98069,CN1C(N)=NC(=O)/C1=C/c1ccc(OC(F)(F)F)cc1,0,0.5464379,2831 -98074,COC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1,0,0.3016109,8738 -98094,CS(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.18328641,15157 -98109,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1,1,0.4539109,4439 -98119,COCc1[nH][nH]c(=O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.3614433,6689 -98143,COC(OC)c1ccc(C#N)c(=O)[nH]1,0,0.13551956,18678 -98155,Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)Nc1ccc(Cl)cc1,0,0.58086747,2317 -98158,C=CCNC(=O)CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.23706959,11746 -98165,COC(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1,0,0.37481216,6297 -98168,COC(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.39317197,5786 -98179,CSc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.41791278,5191 -98187,Cc1nc2ccccn2c1C(=O)CSc1ccccc1,0,0.36549765,6558 -98190,O=S1(=O)CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.17756109,15568 -98205,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NCC(=O)OC,0,0.34699497,7136 -98225,Clc1ccc(CNc2cnccn2)cc1,0,0.26308864,10449 -98239,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.41582477,5241 -98256,Cc1nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c(C)c1C,0,0.17400537,15846 -98292,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(OC)cc1,0,0.4020585,5564 -98306,COc1ccc(/C(C)=N/NC(=O)c2sccc2-n2cccc2)cc1,0,0.32013848,8067 -98310,O=C(N/N=C\c1ccccc1)c1ccccc1-n1cccc1,0,0.40137804,5585 -98323,O=C(CCCl)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.45809215,4341 -98326,Nc1ccc2nc(CCCO)[nH]c2c1,0,0.28308287,9534 -98343,Cc1ccnc(NC(=O)COc2ccc(Cl)cc2)n1,0,0.14694124,17803 -98379,O=C(CSc1nnnn1-c1ccc(F)cc1)NNC(=O)c1ccco1,0,0.20744509,13524 -98391,COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1C(N)=O,0,0.366502,6527 -98405,NC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.2870601,9360 -98406,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc([N+](=O)[O-])o1,0,0.95073414,18 -98418,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Br)cc1,0,0.35070896,7008 -98423,Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O,0,0.13996263,18348 -98424,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.11895436,19875 -98427,COc1ccc(CNc2nc3ccccc3n2C)c(O)c1,0,0.5245272,3146 -98432,CCOC(=O)c1cc(C(=O)NN)c(=O)[nH]c1C,0,0.23233625,11981 -98491,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1,0,0.26540968,10324 -98499,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.43339673,4856 -98541,Cc1ccc(OCC(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.21333867,13150 -98596,CCCCOC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.3416915,7307 -98615,Cc1ccc(SC(=C(Cl)Cl)/C(=C2\Nc3ccc(C)cc3N2)[N+](=O)[O-])cc1,0,0.69726646,1126 -98616,CN1CCO/C1=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.26959392,10141 -98624,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)cc1,0,0.6109936,1956 -98640,COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccco2)C1=O,0,0.64705086,1577 -98644,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.3141618,8256 -98667,COc1cccc(C(=O)NCC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)c1,0,0.40951145,5387 -98680,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.31803855,8136 -98714,COc1ccccc1NC(C)C(=O)N/N=C/c1cccs1,0,0.27726853,9788 -98722,Cc1cc(C)cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,1,0.4422714,4665 -98726,Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.38216975,6066 -98727,Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)no1,0,0.59215826,2157 -98731,CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1,1,0.8164039,379 -98740,COc1ccc2[nH]c(=O)c(C(=O)O)cc2c1,0,0.1255292,19397 -98769,CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.23909841,11654 -98780,Cc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1,0,0.53587323,2977 -98784,NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.36924818,6456 -98796,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c(OC)c1,0,0.6194082,1850 -98805,CCOc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1,0,0.4762332,3978 -98814,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(O)cc1,0,0.2279448,12246 -98857,CSc1cccc(NC(=O)c2cnn3ccccc23)c1,0,0.16349906,16606 -98864,O=C(N/N=C/c1ccc(Cl)cc1Cl)C(=O)NC1CC1,0,0.19576669,14266 -98897,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,0,0.18153746,15281 -98919,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)cc1,0,0.15913033,16918 -98931,CCOc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1,0,0.52261204,3180 -98937,Nc1c(C(=O)NCc2cccs2)nnn1CC(=O)Nc1cccc(Cl)c1,0,0.25106698,11012 -98955,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1O,0,0.24857171,11135 -98973,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.19883983,14087 -98998,Nc1ccc2nonc2c1[N+](=O)[O-],0,0.3319288,7645 -99015,CCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.8332937,310 -99052,N/C(=N\NC(=O)c1ccccc1Cl)c1cc2ccccc2oc1=O,0,0.43668333,4786 -99068,C/C(=N/NC(=O)CNS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1,0,0.19945034,14054 -99077,O=c1c2[nH]c3ccc(F)cc3c2nc2n1CCS2,0,0.30636838,8545 -99081,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.15451488,17252 -99084,C=CCc1cccc2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(=O)oc12,0,0.48349816,3839 -99090,Cc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21770239,12871 -99099,CC1CC(CCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.13021286,19064 -99122,O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.7584194,660 -99172,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCOC)c2c1,0,0.21627188,12967 -99193,O=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1,0,0.31457195,8243 -99203,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.0829679,22073 -99214,O=C(O)c1cccc(N/N=C/c2cccnc2)c1,0,0.36184427,6675 -99215,Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)o1,0,0.51703584,3267 -99220,O=c1[nH]c2ccccc2c2ccccc12,0,0.47466177,4008 -99269,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.26922554,10156 -99287,COc1cc(O)c(/C=N/NC(=O)c2ccncc2)c(OC)c1[N+](=O)[O-],0,0.3251582,7884 -99312,Cc1ccc(O)c(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])c1,0,0.25441283,10849 -99326,CCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.17030853,16102 -99329,CCc1cccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.5456063,2850 -99356,CCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.07227908,22576 -99362,CCCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.24552937,11292 -99369,O=C(CSc1ccsc1[N+](=O)[O-])NCc1ccccc1,0,0.19403796,14380 -99386,CN(C)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.34901282,7064 -99390,NNC(=O)c1cc2ccccc2[nH]1,1,0.2663349,10276 -99391,COc1cccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1,0,0.18710642,14856 -99418,CCOC(=O)N1CCN(c2nc3ccccc3n3cnnc23)CC1,0,0.1652101,16476 -99431,CC(=O)Cc1nsc(NC(=O)c2cccc(F)c2)n1,0,0.17667632,15655 -99439,Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c([N+](=O)[O-])c1N,0,0.5202921,3212 -99441,CCn1ncc(Br)c1C(=O)Nc1cccc(F)c1,0,0.5024904,3494 -99470,O=C(O)CCc1nn2c3ccccc3n(CC(=O)O)c2nc1=O,0,0.089157306,21746 -99473,NS(=O)(=O)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.5166413,3282 -99476,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Cl)c2)cc1,0,0.15011218,17566 -99487,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c(OC)c1,0,0.19466305,14340 -99514,CC(C)NC(=O)NCCCCCCS(C)=O,0,0.07123851,22626 -99517,CCOc1ccc(C(=O)O)cn1,0,0.19772989,14153 -99522,CC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1,1,0.79205155,486 -99524,COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12,0,0.66880965,1379 -99533,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.11757944,19986 -99546,COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,0,0.6298168,1736 -99548,COC1OC(CO)C(O)C(O)C1O,0,0.28982446,9234 -99550,Cn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.3296513,7723 -99583,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.3677501,6496 -99588,COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1,0,0.12493382,19442 -99603,Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O,0,0.2781623,9745 -99630,CC(C)c1cccc(O)c(=O)c1,0,0.3306574,7687 -99650,C[C@@H](CN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.36864898,6473 -99659,COc1c2ccoc2nc2c(OC)c(O)ccc12,0,0.67567563,1319 -99663,COc1cc2c(cc1OC)C(C)=NCC2,0,0.37913123,6170 -99673,Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12,0,0.46742243,4153 -99685,CCOc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1,0,0.50039876,3536 -99699,CCOc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1,0,0.21155974,13263 -99745,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.11479399,20177 -99749,Cc1ccc(C(=O)NCC(=O)N/N=C/c2sccc2C)cc1[N+](=O)[O-],0,0.3651042,6572 -99755,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1F,0,0.21362527,13135 -99760,Oc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.40382993,5521 -99761,O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.44084918,4696 -99765,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1,0,0.3216237,8005 -99781,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.65314895,1526 -99799,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1,0,0.0689499,22714 -99812,C[C@@H](CN1C2=NC[C@H](C)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.21472909,13066 -99813,COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1OC,0,0.34561905,7180 -99818,Cc1c(C#N)c(N)nc(Cl)c1C#N,0,0.56082803,2613 -99832,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1NN,0,0.20716487,13542 -99845,CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C,1,0.27847838,9728 -99857,O=C(CC1Sc2ccccc2NC1=O)NCc1cccc(Cl)c1,0,0.3644909,6589 -99873,Cn1ncc2cc(NC(N)=S)ccc21,0,0.12245208,19626 -99876,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2[nH]c(=O)[nH]c(=O)c12,0,0.46750018,4150 -99897,O=C1NC(=O)C(=Cc2ccccc2Oc2ccc(F)cc2)C(=O)N1,0,0.66951746,1372 -99931,COc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)O)cc1,0,0.35832635,6781 -99940,O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1,0,0.59200746,2159 -99975,CS(=O)(=O)N1CC(C(=O)O)Oc2ccc(CC(=O)O)cc21,0,0.0997204,21118 -99983,COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1Cl,0,0.55799556,2660 -99993,O=C1NC(=S)S/C1=C\c1coc2ccccc2c1=O,0,0.8050843,434 -99996,COc1ccc(NC(=O)N/C=C/c2ccco2)cc1,0,0.51536286,3302 -100010,O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)no1,0,0.39775264,5687 -100013,C/C(=N\NC(N)=O)c1ccccc1,0,0.16526803,16470 -100017,CCOc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,0,0.24324287,11420 -100052,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])n(C)c1=O,0,0.3701465,6437 -100091,CCOc1ncccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1,1,0.4902276,3728 -100125,O=c1[nH][nH]cc1C=Nc1cc(Cl)ccc1O,0,0.4904612,3720 -100126,NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.33945996,7391 -100141,C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.14670976,17820 -100145,CCc1cc[n+](CC(=O)Nc2ccc(Cl)cc2Cl)cc1,0,0.2996518,8824 -100151,CCN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17060898,16082 -100191,CSc1ccccc1NC(=O)CN1CC(C)OC(C)C1,0,0.15571661,17175 -100194,CCC(C)NC(=O)CSc1ncnc2sccc12,0,0.16328841,16625 -100205,O=C(COc1ccc(F)cc1)NN1C(=O)CSC1=S,0,0.1422659,18163 -100208,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.3178952,8141 -100214,O=C(O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.3990697,5643 -100215,CCO[C@@H]1OC(C(=O)O)=C[C@H](C2CC2)[C@H]1CCCO,0,0.18332869,15155 -100218,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.34902093,7063 -100231,COCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06314569,22893 -100234,COc1ccc(NC(=O)COC(C)=O)cc1OC,0,0.054028843,23134 -100270,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.22839715,12221 -100293,C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)[C@@H](CCCO)[C@H](OCC)O1,0,0.30600306,8557 -100304,CN(C)c1ccc(/C=N/O)cc1,0,0.35463712,6876 -100306,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.21691962,12925 -100309,O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.3751719,6286 -100314,COc1ccc(OCC(O)Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.21870753,12810 -100334,O=C(Nc1ccccc1O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.42531946,5015 -100347,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCCCC1,0,0.08950847,21731 -100351,Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1C,0,0.3090149,8428 -100383,CN(C(=O)CO/N=C/c1ccc(Cl)cc1)c1ccccc1,0,0.36026254,6724 -100384,CCN(C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22971207,12147 -100399,Cc1ccc(NC(=O)Cn2ccsc2=N)c([N+](=O)[O-])c1,0,0.19351484,14424 -100407,CCOC(=O)N/N=C/c1cccnc1,0,0.28736433,9341 -100421,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.14386769,18029 -100428,COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.18051967,15363 -100432,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1=COCCO1,0,0.13014148,19071 -100454,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.13607803,18637 -100462,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](C)[C@@H]1CCCO,0,0.0991282,21160 -100470,O=C(COC(=O)c1ccc(Br)cc1)NCCN1C(=O)CSC1=O,0,0.06079016,22962 -100480,Cc1c(-n2c(SCC(=O)NC(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.14251104,18142 -100487,O=C(NCc1ccc(F)cc1)c1ccc(Br)o1,0,0.22856732,12208 -100498,CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2F)cc1,0,0.09928966,21150 -100502,COc1ccccc1C(=O)CSc1nnc(-c2ccco2)o1,0,0.18719546,14849 -100503,Cc1ccc(Cl)cc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.4401165,4712 -100506,COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1OC,0,0.5557893,2696 -100507,O=C(O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.2325177,11974 -100510,Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1,0,0.23294908,11957 -100549,COc1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.1833991,15148 -100561,CN(c1ccccc1)P(=O)(N(C)c1ccccc1)N(C)c1ccccc1,0,0.5428512,2893 -100563,On1nnc2ccc(C(F)(F)F)cc21,0,0.23670347,11768 -100623,COc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1,0,0.13094829,19005 -100624,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(N(C)C)c1,0,0.40932506,5393 -100629,C/C(=N\N1C(C)CCCC1C)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.30649957,8540 -100635,COc1cc2c(cc1OC)CN(C(=O)c1ccc3nc[nH]c3c1)CC2,1,0.42027068,5136 -100636,O=C1/C(=C2/NCCN2C2CC(=O)N(c3ccccc3)C2=O)CC/C1=C\c1ccccc1,0,0.62858224,1749 -100645,C/[N+]([O-])=C\c1ccc([N+](=O)[O-])o1,0,0.64547575,1593 -100652,O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.15300879,17357 -100667,Cc1cccc(N2CCC(N=CN(C)C)=N2)c1,0,0.2742181,9951 -100669,CCN(CC)c1ccc(/C=C/C(=O)c2cccnc2)cc1,0,0.87139523,174 -100670,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Cl,0,0.44577396,4608 -100674,O=C(CNC(=O)c1ccccc1Cl)OCC(=O)N1CCc2ccccc21,0,0.074139506,22502 -100676,CNC(=S)NNc1ccccc1[N+](=O)[O-],0,0.24333392,11417 -100688,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1,0,0.13131401,18984 -100702,O=C(CSc1ccc(Br)cc1)NCC1CCCO1,0,0.14742681,17755 -100708,Cc1ccnc(SCC(=O)c2ccc(Br)s2)n1,0,0.17713962,15609 -100712,COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1,0,0.37814945,6198 -100717,C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccco1,0,0.3729023,6360 -100726,CCN(c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1)C(C)C,0,0.19361377,14416 -100739,COc1ccccc1NC(=O)Nc1c(C)nn(C)c1C,0,0.21167526,13256 -100741,CCOP(=O)(/C(C#N)=C(\C)O)c1ccccc1,0,0.29926932,8847 -100749,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)cc1,0,0.15755618,17040 -100753,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(Cl)cc1,0,0.49816427,3582 -100757,O=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1,0,0.22788621,12250 -100769,Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(=O)n(C)c1=O,0,0.059472267,22998 -100792,Cc1ccc([N+](=O)[O-])cc1N,0,0.2522525,10948 -100794,CCOc1ccccc1NC(=S)NCCCn1ccnc1,1,0.21616532,12978 -100802,FC(F)Sc1ccc(NC(=S)NC2CCCC2)cc1,0,0.3217747,8000 -100809,COc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1,0,0.5722314,2433 -100828,Cc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n(N)c1=O,0,0.0948677,21436 -100835,COc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.12176913,19684 -100859,CCCCN(C(=O)/C=C/c1ccc(OCC(C)C)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.323979,7920 -100892,CCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O,0,0.5076704,3410 -100947,CNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.25370315,10875 -100954,Cn1ccnc1/C(=N\NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.28370723,9515 -101017,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccc(Cl)c1,0,0.3579151,6793 -101021,O=C1CN(C(=O)COC(=O)c2cccnc2Cl)c2ccccc2N1,0,0.22447637,12460 -101041,Cc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,1,0.21841398,12832 -101068,O=C(COC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.10795808,20624 -101076,COc1cc(SC)ccc1C(=O)Nc1cc(C)ccn1,0,0.25364614,10879 -101080,CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2,0,0.3614812,6686 -101125,Cc1cc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)cc1Br,0,0.14186937,18197 -101133,CCOc1ccc(NC(=S)Nc2cccnc2)cc1,0,0.23264492,11970 -101141,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.14398755,18020 -101159,Cc1ccc(-c2nn(-c3ccccn3)c(=O)c3ccccc23)cc1,0,0.48112518,3879 -101181,CCNC(=S)NNc1nncc2ccccc12,0,0.20588928,13630 -101188,COc1ccc(NC(=O)Cn2c(C(C)C)nc(C)cc2=O)cc1Cl,0,0.21053304,13328 -101219,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.107053734,20676 -101233,O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)cc1,0,0.37266442,6366 -101269,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.05017959,23218 -101271,COCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.084929615,21970 -101278,COc1cc(C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC,0,0.1119462,20385 -101281,CCN(CC)C(=O)CSc1ncnc2sccc12,0,0.21349092,13143 -101298,COc1ccc(NC(=O)COC(=O)c2ccncc2)c(OC)c1,0,0.06951782,22692 -101310,CC(C)c1ccccc1NC(=S)NCCCn1ccnc1,1,0.26265407,10469 -101318,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.061072715,22954 -101336,Cc1cccc(-c2cc(N)n(-c3ccccc3)n2)c1,0,0.54367775,2881 -101344,CCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl,0,0.4698898,4097 -101348,Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.30515635,8588 -101358,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1,0,0.19888833,14082 -101365,CCCCn1c(N)c(N(CCOC)C(=O)CN2CC=C(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.18067698,15347 -101405,CC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1,0,0.25784844,10685 -101411,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.15870926,16948 -101413,CCOc1ccccc1NC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.21216834,13222 -101474,O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.39042154,5866 -101484,Cc1noc(C)c1COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.27196687,10048 -101494,N#Cc1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.10209926,20966 -101507,COc1ccc(CN(C)C(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.40776187,5422 -101508,C=CCOc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.37923142,6162 -101534,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(F)cc1,0,0.22544505,12403 -101538,Clc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.21487795,13054 -101543,CCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1,0,0.08394552,22015 -101568,O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1,0,0.13931158,18394 -101593,Cc1cc(C)nc(N/N=C/c2cccc(Cl)c2)n1,0,0.33000365,7707 -101614,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(Br)ccc1Cl,0,0.2674662,10228 -101646,COC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.22745097,12276 -101655,CCOc1ccc(/C=N/NC2=NCCCCC2)cc1,0,0.3454077,7189 -101656,O=C(Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.30196124,8726 -101663,COC(=O)c1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.26712975,10240 -101701,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccc(F)cc1,0,0.20623733,13612 -101712,CCN(CC)CCn1c(NC(=O)c2ccc(C(F)(F)F)cc2)nc2ccccc21,1,0.44755083,4581 -101715,CC1(c2ccccc2)NC(=O)N(N)C1=O,0,0.18108386,15310 -101734,Cc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)o1,0,0.2237112,12501 -101755,CSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1,0,0.19651315,14226 -101763,CN(C)c1cccc(NC(=O)c2ccco2)c1,0,0.16863464,16226 -101784,Clc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.34734663,7120 -101786,COP(=O)(OC)/C(C=O)=N/Nc1ccc([N+](=O)[O-])cc1,0,0.46831667,4134 -101814,CCc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C2CCCC2)cc1,0,0.2413609,11528 -101820,CCN(CC)P(=O)(Nc1ccccc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1,0,0.5534806,2730 -101832,O=[N+]([O-])c1cc(/C=N/O)ccc1N1CCCC1,0,0.34566587,7176 -101847,Cn1c(=O)c2c(nc(CO)n2C)n(C)c1=O,0,0.23132622,12046 -101851,CN(C)/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.60125595,2064 -101862,CCN(CC)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.471549,4070 -101885,O=c1c2ccccc2c(C=NCc2ccccn2)c(O)n1-c1ccccc1Cl,0,0.581351,2305 -101890,COc1cc(C(=O)NC(CCSC)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OC)c1OC,0,0.23192237,12008 -101919,CCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.07362734,22526 -101931,O=C(CSc1ccc(Cl)cc1)NC(=O)NCc1ccco1,0,0.2954413,8995 -101945,Fc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.15400772,17286 -101958,CC1CCCC/C1=N\NC(=S)Nc1cccnc1,0,0.28215843,9581 -101961,O=C(NC(=S)Nn1cnnc1)c1ccccc1Cl,0,0.15420936,17270 -101962,CCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)C1CCS(=O)(=O)C1,0,0.10675001,20692 -101964,Cc1ccc2nc3c(c(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c2c1)CCCC3,0,0.26814955,10205 -101966,CCOCCCNC(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1,0,0.38540196,5987 -101970,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)c1ccccn1,0,0.18665321,14884 -101977,Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.061745416,22933 -102024,O=C(CO/N=C/c1ccccc1OC(F)F)NC1CCCC1,0,0.27377912,9971 -102037,Cn1cccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.070313185,22668 -102045,CC(=O)/C=C(\C)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.20411097,13746 -102058,CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1,0,0.2669569,10250 -102060,COc1ccc(C(CNC(=O)Cc2ccc(Cl)c(Cl)c2)N(C)C)cc1,0,0.41181222,5337 -102073,COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.20639391,13596 -102092,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1,0,0.04756528,23252 -102120,CC(C)Cn1c(=S)[nH]c2ccccc2c1=O,0,0.27675974,9807 -102124,COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1,0,0.59388566,2140 -102141,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl,0,0.06210047,22924 -102157,O=Cc1c(Cl)nc2ccccn12,0,0.40503365,5492 -102171,Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)o1,0,0.17400716,15845 -102183,COCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.20814458,13476 -102189,CCOc1ccc(-c2nc(CCl)cs2)cc1OC,0,0.48526105,3817 -102193,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.46567604,4192 -102223,C/C(=N\NC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1,0,0.21405175,13107 -102230,CCN(Cc1ccccc1)C(=O)Cn1c(C(C)O)nc2ccccc21,1,0.17247011,15956 -102254,CCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1,0,0.073952086,22516 -102256,CCNc1nc(NCC)n2c(SCC(=O)c3ccccc3F)nnc2n1,0,0.2271016,12298 -102258,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccco1,0,0.13307734,18874 -102259,CCC(CC)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1570756,17074 -102275,CC(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.14584434,17877 -102299,O=C(COC(=O)c1ccco1)NCc1ccccc1Cl,0,0.118663825,19892 -102304,Fc1ccc(NC(=S)NCCN2CCOCC2)c(F)c1F,0,0.2203945,12679 -102329,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1ccc(F)cc1,0,0.15277706,17377 -102350,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1F,0,0.1017415,20986 -102372,Cc1ccccc1SCC(=O)OCC(=O)Nc1ccc(N(C)C)cc1,0,0.09046556,21682 -102393,C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.05641984,23086 -102404,COc1cccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)c1,0,0.58273447,2283 -102407,O=C(Nc1ccccc1N1CCOCC1)c1cc(Br)c(Br)s1,0,0.50012016,3543 -102438,Cc1cc(C)c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(C)c1,0,0.1416356,18214 -102449,Cn1c(SCC(=O)N2CCCC2=O)nnc1-c1ccccc1F,0,0.07390652,22519 -102469,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)nc2n1,0,0.09577282,21371 -102482,Cc1ccc(C)c(C2=NNC(=NCc3ccccc3)SC2)c1,1,0.6326592,1706 -102519,CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1,0,0.12390653,19512 -102546,Cc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl,0,0.25170738,10976 -102559,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2F)cc1,0,0.19962111,14041 -102591,Cc1cccc(OCCCC(=O)NCC(=O)Nc2cccc(C)c2C)c1,0,0.22170284,12612 -102606,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1,0,0.15297367,17361 -102609,CC(C)(C)NC(=O)c1cccnc1Sc1ccccc1,0,0.27854282,9725 -102619,COc1ccc(/C(C)=N/NC(=O)c2ccccc2N)cc1,0,0.3630904,6637 -102623,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.14742708,17754 -102638,COC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.19066611,14614 -102644,CCCCC(=O)N=c1sc2cc([N+](=O)[O-])ccc2n1C,0,0.32294425,7956 -102647,COC(=O)c1ccc(N=Nc2ccccc2)cc1,0,0.31658658,8181 -102649,NC(=Nc1ccc(Cl)cc1)c1ccccc1,0,0.40064082,5606 -102652,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.04976808,23223 -102658,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCc1ccccc1Cl,0,0.15935118,16904 -102682,Cc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1,0,0.30471224,8599 -102699,CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.16968532,16147 -102700,Cc1c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.09266543,21547 -102722,NNC(=S)NCCc1ccccc1,0,0.29418346,9046 -102726,COc1ccccc1N/N=C(\C(C)=O)C(=S)Nc1ccccc1,0,0.22328627,12519 -102727,NNC(=S)NCc1ccccc1,0,0.29735735,8922 -102748,COc1ccc2oc(C(=O)OCC(=O)/C(C#N)=C(\C)N)c(C)c2c1,0,0.2515289,10986 -102757,COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1,0,0.4786232,3931 -102767,C=CCn1cn[nH]c1=S,0,0.11350864,20268 -102792,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc([N+](=O)[O-])c1,0,0.3323164,7633 -102811,CCOc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O,0,0.18663569,14887 -102812,C=CCn1c(C)csc1=Nc1ccccc1C,0,0.29796717,8897 -102821,CCNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.21213251,13226 -102827,Brc1ccc2nc(-c3c[nH]c4ccccc34)cn2c1,0,0.7309778,842 -102851,COc1cccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c1,0,0.49776945,3593 -102855,C=CCNC(=S)N(CC)c1cccc2ccccc12,0,0.237414,11731 -102891,COc1cc(CCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.19063021,14616 -102912,O=C(COC(=O)c1cccnc1Cl)c1ccc2c(c1)OCCO2,0,0.2594071,10612 -102918,COc1ccccc1CNC1=NCCC1,0,0.1859204,14942 -102965,CC(CC(=O)Nc1nc2ccccc2[nH]1)n1ccnc1,0,0.2650356,10355 -102979,CCOc1ccccc1NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.0716035,22605 -102988,COc1cc(OC)nc(/N=C/N(C)C)n1,0,0.3587832,6762 -103004,CC(Cc1cccs1)NCc1ccc(Cl)cc1,0,0.34321812,7262 -103027,COc1ccc(C(CNC(=O)/C=C/c2c(Cl)nc3ccccn23)N(C)C)cc1,0,0.4391677,4730 -103034,CC(NC(=O)CSc1nnc(-c2cccnc2)n1N)c1ccccc1,0,0.0673982,22769 -103085,Cc1ccc(/C=N/N2CCOCC2)s1,0,0.18609907,14930 -103091,Cc1nc2ccc(NC(=O)COc3cccc(F)c3)cc2s1,0,0.16243123,16694 -103096,Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1,0,0.6977625,1122 -103138,Cc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.10123424,21022 -103139,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccccc1F,0,0.09742469,21284 -103143,O=[N+]([O-])c1ncccc1Oc1nc(-c2cccnc2)nc2ccccc12,0,0.7632943,628 -103144,CCCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.35436952,6886 -103154,O=C(Nc1ccccc1)c1ccc2ccccc2n1,0,0.38093653,6108 -103157,N#Cc1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.053896055,23136 -103177,CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1,0,0.5232197,3164 -103193,C/C(=N\NC(=O)c1ccccc1F)c1ccc(C#N)cc1,0,0.23511231,11842 -103194,Cc1ccnc(NC2CCCCC2)c1,0,0.21932708,12757 -103201,COc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1,0,0.45260832,4469 -103209,CCN1CCN(CC(O)COCC2COc3ccccc3O2)CC1,0,0.24808417,11162 -103227,CC(c1ccco1)N(C(=O)c1ccccc1F)c1ccccn1,0,0.38516232,5991 -103238,CNC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.29532966,9001 -103242,O=C(NCCCl)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.5631758,2576 -103250,Cn1c(C(O)C(O)c2ccccc2)nc2ccccc21,0,0.38913542,5900 -103253,c1ccc(-c2nn3cnnc3c3ccccc23)cc1,0,0.37413207,6317 -103259,O=C(COC(=O)CCSc1ccccc1)Nc1cc(F)ccc1F,0,0.075907215,22419 -103274,N#Cc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1,0,0.4215668,5109 -103279,CCOc1ccccc1NC(=O)COC(=O)C(CC)c1ccccc1,0,0.12957175,19117 -103281,CCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1ccccc1OC,0,0.051374212,23199 -103308,Cc1ccccc1NC(=O)c1c2c(nc3ccccc13)CCC2,0,0.72847587,868 -103310,C/C(=N\NC(=O)OC(C)(C)C)c1ccc[nH]1,0,0.13755806,18525 -103350,CCCSc1nc2cc(C)c(C)cc2n1CC(O)CO,0,0.38271114,6048 -103366,C(=N/N=C/c1ccccc1)\c1ccccc1,0,0.6692727,1375 -103372,Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1,0,0.6665381,1401 -103374,CC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12,0,0.5940511,2139 -103383,N#Cc1ccc(OCc2nnc3n2CCCCC3)cc1,0,0.09313585,21527 -103393,COC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1,0,0.5019171,3506 -103396,O=C(CN1CCCCC1)c1ccccc1F,0,0.37703866,6237 -103411,COC(=O)/C=C1\S/C(=N/NC(=O)c2ccc(OC)cc2)NC1=O,0,0.5329513,3020 -103415,N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.5009894,3523 -103432,COc1ccccc1-n1c(-c2ccccc2)c[nH]c1=S,1,0.48131356,3876 -103442,CCOc1ccc2nc(N=NC3=C(O)CC(C)(C)CC3=O)sc2c1,0,0.49279693,3669 -103449,CCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C,0,0.4724731,4053 -103465,Cc1c(NC(=O)CSc2ncccn2)c(=O)n(-c2ccccc2)n1C,0,0.09907678,21164 -103471,C/C=C/C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.32234168,7982 -103482,CC1(C)CC2CC(C)(CN2C(=S)Nc2ccccc2F)C1,0,0.22576584,12380 -103490,COc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC,0,0.630683,1728 -103495,CCNC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.49854472,3578 -103534,CCCSc1nc2cc(C)c(C)cc2n1CC(C)O,0,0.3668207,6518 -103540,Cc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1C,0,0.5881516,2203 -103547,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCCN2CCOCC2)cc1,0,0.43738538,4769 -103552,CCOc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.1710628,16039 -103567,CCOCCCNC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.6333377,1699 -103570,O=C(COC(=O)COc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.07885816,22295 -103572,Cc1c(NC(=O)C(C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1111941,20424 -103574,CCOc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.6877076,1212 -103583,CCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19140074,14566 -103645,COc1ccc(C(CNC(=O)Cc2ccccc2F)N2CCCCC2)cc1,0,0.3337077,7576 -103676,C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.25668198,10732 -103682,Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1CC1CCCO1,0,0.23040745,12098 -103696,Cc1cc(C)c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)cc(C)c2c1,0,0.29978764,8820 -103698,CCN(C(=O)CSc1ncnc2sc(C)c(C)c12)C1CCS(=O)(=O)C1,0,0.080756314,22191 -103699,Cc1cnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1,0,0.32248202,7980 -103700,Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(C)s2)cc1,0,0.6589193,1468 -103701,COc1cc(SC)ccc1C(=O)OC(C)C(=O)NC1CCCC1,0,0.118400835,19916 -103713,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09153883,21607 -103723,O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccccn1,0,0.27507,9904 -103757,CCOc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.25622994,10748 -103763,Cc1c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cccc1[N+](=O)[O-],0,0.07198711,22588 -103765,CC1=C(C(=O)c2ccccc2)C(c2ccc(OC(F)F)cc2)NC(=S)N1,0,0.57257175,2429 -103769,O=C(CCl)NN=C(c1ccccc1)c1ccccc1,1,0.844603,274 -103773,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)cc1,0,0.32458788,7902 -103789,CC(C)N(C(=O)COC(=O)[C@H](C)NC(N)=O)c1ccccc1,0,0.15605849,17146 -103824,Cc1ccc(CNC(=O)c2cccnc2Cl)cc1,0,0.18642451,14905 -103830,O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1,0,0.41175973,5339 -103838,Cc1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c(C)n1C1CC1,0,0.11496261,20166 -103839,CCN(CC)P(=O)(c1nccn1C)N(CC)CC,0,0.15959108,16890 -103865,CC(C)(C(=O)Nc1nccs1)c1ccccc1,0,0.20306878,13828 -103872,O=C1N(c2ccc3c(c2)OCCO3)C(c2ccccc2)C1(F)F,0,0.47268423,4044 -103876,O=C(COc1ccccc1F)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.3890674,5902 -103899,CC(=O)Nc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.09343588,21513 -103908,CCN(CC)C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.18880205,14739 -103931,Cc1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])n1,0,0.22093442,12650 -103936,Cc1cc(N2CCCCC2)nc2ccccc12,0,0.49749705,3598 -103940,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C,0,0.103236265,20905 -103949,COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1,0,0.28792834,9318 -103983,CC(C)CCNC(=O)COC(=O)/C=C/c1ccc2ccccc2n1,0,0.18039992,15370 -103985,O=C(COC(=O)/C=C/c1ccco1)Nc1ccc(F)cc1Cl,0,0.14552894,17905 -104001,CSc1nncn1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.2333282,11932 -104038,COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)c(OC)c1,0,0.3471158,7132 -104063,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1,0,0.32102516,8033 -104065,COC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1,0,0.111739695,20395 -104068,COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1,0,0.28130773,9626 -104088,CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1,0,0.28936267,9257 -104105,O=C(OCc1ccc(Cl)cc1)c1cccnc1Cl,0,0.37762266,6217 -104131,Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])n1,0,0.1640425,16566 -104142,CCOC(=O)C1CCCN(C(=S)NC2CCCCC2)C1,0,0.07531661,22444 -104148,Cc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.30254033,8704 -104150,O=C(/C=C/c1ccc(Br)o1)Nc1nccs1,0,0.48601916,3802 -104175,CC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2,0,0.18546991,14976 -104183,CC(C)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n[nH]1,0,0.17341658,15883 -104184,COc1ccc(CNC(=S)NC(C)CCc2ccccc2)cc1,0,0.35964385,6740 -104194,O=C(N/N=C/c1ccccc1OC(F)F)C1=COCCO1,0,0.2970214,8934 -104208,O=C(Nc1nncs1)c1cc2c(s1)CCC2,0,0.37837997,6189 -104212,Cc1cc(SCC(=O)OCC(=O)NCC2CCCO2)c(C)cc1Br,0,0.12066239,19751 -104235,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC,0,0.12344891,19555 -104253,COc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(N)=O,0,0.081717715,22144 -104255,O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(Cl)c1,0,0.07878571,22306 -104268,CCCCNC(=O)COC(=O)c1cc(C)oc1C,0,0.08198425,22127 -104289,O=C1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2N1,0,0.20671013,13577 -104290,Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)Cl)cc1F,0,0.2033351,13800 -104333,COc1cc(NC(=O)CN(C)Cc2cccc(F)c2)c(C)cc1[N+](=O)[O-],0,0.26310587,10447 -104349,CCOC(=O)C1CCCN(C(=O)COC(=O)c2ccc(C#N)cc2)C1,0,0.052820917,23165 -104350,COc1ccc2c(c1)C(=O)N(c1ccccc1C)C(=O)C2(C)C,0,0.5175663,3261 -104360,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCCO2,0,0.2513836,10993 -104365,COCCN=C1NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1,0,0.24876846,11119 -104370,ClC(Cl)(Cl)c1nc(N/N=C/c2ccncc2)c2ccccc2n1,0,0.6338279,1693 -104397,N#C/C(=C\c1ccccc1)c1ccccn1,0,0.6450838,1596 -104402,COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2cccs2)cc1,0,0.0561903,23092 -104412,COc1ccc(C(=O)OCc2c(C)noc2C)cc1,0,0.3063079,8547 -104415,Cc1noc(C)c1COC(=O)Cc1ccc(Br)cc1,0,0.36702448,6515 -104422,COC(=O)CCc1c(C)c(C(=O)c2cc(F)c(F)c(F)c2F)c2ccccn12,0,0.6008643,2067 -104425,CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.11638827,20065 -104432,Cn1/c(=N/NC(=O)c2ccccc2F)sc2ccccc21,0,0.3147134,8241 -104452,COC(=O)c1ccc(CSc2nncn2N)cc1,0,0.15416832,17273 -104474,Cc1ccccc1-n1c(C)c(C#N)c(=O)c(-[n+]2ccccc2)c1[S-],0,0.3256532,7858 -104478,Cc1c2c(nc3ccccc13)CCC(C)C2,0,0.57245296,2430 -104479,CCCNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.08677232,21875 -104491,CCOc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.48664108,3790 -104494,O=C(N/N=C/c1ccc[nH]1)c1ccccc1OCc1ccccc1Cl,0,0.52472246,3143 -104524,Clc1ccc(SCc2cn3ccccc3n2)cc1,0,0.4650042,4208 -104541,COc1ccc(NC(=S)NC2CCCCC2)c(OC)c1,0,0.16351867,16604 -104546,O=C1CCCN1CCCNC(=S)Nc1ccccc1Cl,0,0.12015551,19792 -104551,COc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1,0,0.17301473,15919 -104575,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.08178873,22140 -104585,Cc1cc(NC(=O)CN2C(=O)NC(C)(CCc3ccccc3)C2=O)no1,0,0.10954076,20527 -104606,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC,0,0.07965172,22256 -104635,CSCCC1NC(=O)N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C1=O,0,0.06220218,22920 -104638,COc1ccccc1N1CCN(C(=O)COc2cc(C)cc(C)c2)CC1,0,0.32545674,7870 -104659,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.50417167,3471 -104716,Cc1c(N)cccc1-n1cnnn1,0,0.20357205,13781 -104723,CN1CC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O,0,0.12684253,19324 -104724,CCCn1c(=S)[nH]c2ccc(C(F)(F)F)cc21,0,0.2999138,8811 -104732,Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O,0,0.62187713,1818 -104736,CCOc1ncccc1C(=O)OCc1c(F)cccc1Cl,0,0.30468002,8604 -104741,O=C(Cn1cnc2ccccc2c1=O)NCc1cccs1,0,0.18927717,14712 -104744,CCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1,0,0.163553,16601 -104763,CC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2ccc(C)s2)NC(=S)N1,0,0.6126061,1936 -104779,CN1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1,0,0.39211366,5817 -104782,Cc1ccc(C(NC(=O)N2CCN(C)CC2)C(Cl)Cl)cc1F,0,0.17272586,15942 -104793,Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C,0,0.32713252,7810 -104800,O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccccc1,0,0.43115908,4905 -104801,CCc1ccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.29324695,9095 -104803,CC(C)N(C(=O)COC(=O)[C@H](C)NC(=O)c1ccco1)c1ccccc1,0,0.124392144,19476 -104813,CN1/C(=C\C=N\O)C(C)(C)c2ccccc21,0,0.53285086,3021 -104820,CN(CCC#N)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.096587606,21338 -104824,CC1CN(C2=CC(=O)CCC2)CC(C)O1,0,0.19609226,14253 -104852,CC(C)N1C(=O)CSC1c1ccc(Br)cc1,0,0.24481805,11331 -104865,CCN(CC)C(=O)c1ccc(N)cc1,0,0.14443891,17987 -104888,Cn1c(N)c(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.0883416,21801 -104889,CC(C)N(C(=O)COC(=O)c1ccc(Cl)nc1)C(C)C,0,0.18109854,15309 -104894,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1oc2ccccc2c1C,0,0.5613999,2600 -104898,CC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.24231495,11470 -104904,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.05765536,23050 -104946,CCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC,0,0.11295204,20314 -104960,O=C(CNc1ccccc1)NN=C1CCCC1,0,0.1516722,17446 -104989,CCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.08654976,21885 -104994,CN1CCC(N(C)C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.11897871,19874 -104998,COc1ccc([N+](=O)[O-])cc1NC(=O)CCC(=O)c1cccs1,0,0.19289972,14465 -105002,Cc1csc(SCC(=O)NC(=O)NC(C)C)n1,0,0.14943299,17624 -105003,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.49085346,3709 -105015,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1C,0,0.19036427,14632 -105017,Cc1cc(C)c(OCC(=O)Nc2nc3ccccc3[nH]2)c(C)c1,1,0.67647564,1313 -105022,COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1OC,0,0.65685576,1492 -105034,OC1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.25260264,10927 -105044,CCCC(C)NC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.20138958,13934 -105047,CCOC(=S)SCC(=O)Nc1nc(C)c(C)s1,1,0.34502882,7199 -105053,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,0,0.21501486,13042 -105066,CC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl,0,0.5031466,3483 -105068,O=C(NC(=S)N1CCCCC1CO)C12CC3CC(CC(C3)C1)C2,0,0.28446594,9479 -105086,COc1ccc(NC(=O)CSc2ccccc2)cn1,0,0.20718326,13541 -105092,Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F,0,0.51758325,3260 -105101,O=C(CN1CCc2ccccc21)NC(=O)NC1CCCCC1,0,0.2015162,13928 -105107,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(Cl)c(Cl)c1,0,0.37607503,6263 -105114,Cc1cc(C[n+]2cc(Cl)ccc2N)c2ncccc2c1,0,0.6918196,1173 -105134,CCNC(=S)Nn1cnc2ccccc21,0,0.18735166,14840 -105154,Cc1cccc(-n2nnnc2SCC(=O)NCC2CCCO2)c1,0,0.11773415,19972 -105155,C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O,0,0.5872798,2214 -105160,CNC(=S)Nn1cnc2ccccc21,0,0.22727422,12287 -105170,COc1ccc(C(=O)NCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.079842195,22245 -105174,NNC(=O)c1ccc(COc2cccc3cccnc23)cc1,0,0.4336241,4850 -105183,CN(C)P(=S)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.45164323,4482 -105211,CC(=O)c1cccc(NC(=O)COC(=O)COc2ccccc2C)c1,0,0.07797617,22340 -105252,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.109153524,20548 -105289,Cc1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12,0,0.53644586,2971 -105298,CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1,0,0.61377984,1919 -105299,COc1ccc(NC(=S)NC(C)C(c2ccccc2)N2CCOCC2)cc1,0,0.23262726,11971 -105301,C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1,0,0.54159635,2907 -105316,Cc1ccc(C)c(SCC(=O)Nc2cccnc2Cl)c1,1,0.35837752,6779 -105327,C/C(N)=C(/C#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,1,0.08951956,21729 -105329,COc1cccc2cccc(/C=N/n3cnnc3)c12,0,0.4004215,5612 -105334,COC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.32839832,7770 -105372,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(N2CCOCC2)cc1,0,0.203996,13753 -105373,Cc1ccc(NC(=O)CN(C)C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1,0,0.20608051,13620 -105391,CNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,0,0.12464227,19455 -105410,CCN(CC(=O)Nc1ccc(Br)c(C)c1)CC(=O)NC(C)C,0,0.1436044,18046 -105435,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1,0,0.20840494,13459 -105467,N#Cc1cccc(OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.1343727,18758 -105470,COc1ccccc1CN(C)c1nnnn1-c1ccccc1,0,0.18652375,14893 -105477,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nnc(-c2ccc(F)cc2)o1,0,0.360346,6723 -105484,O=C(Cc1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1,0,0.17439613,15813 -105485,CC(C)Oc1ccc(C(=O)NCC(=O)OCC(=O)N(C)Cc2cccs2)cc1,0,0.07565805,22431 -105488,Cc1ccc(C(=O)OCC(=O)NC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.0570121,23068 -105520,CCOC(=O)N1CCN(CC(=O)Nc2sccc2C#N)CC1,0,0.21238741,13206 -105523,CC(=O)c1c(C)[nH]c(C(=O)Nc2nccs2)c1C,0,0.29798543,8896 -105529,O=C(COc1ccccc1[N+](=O)[O-])NCCC1=CCCCC1,0,0.09459124,21451 -105534,COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1,0,0.60862774,1982 -105543,Cc1ccc(C)c(N2N=C(C(=O)Nc3nccs3)CCC2=O)c1,0,0.15964206,16888 -105547,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)CCC3)c1,1,0.13776223,18514 -105549,COc1cc(Cl)c(C)cc1NC(=O)CNC(C)c1ccccc1OC,0,0.3616252,6679 -105556,CCCCN=C1NN=C(c2ccc3c(c2)OCCO3)CS1,0,0.4743971,4010 -105571,CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.17322825,15897 -105573,Cc1cc(C)cc(NC(=O)Cn2nnc3ccccc3c2=O)c1,0,0.11636642,20067 -105574,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C(=O)NC(N)=O)C(C)C,1,0.37266523,6365 -105576,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1,0,0.27530432,9889 -105583,CCc1cc2c(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ncnc2s1,0,0.17139235,16013 -105586,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ncnc2ccccc12,0,0.21882454,12804 -105588,O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)NCC(F)(F)F,0,0.059450775,22999 -105602,C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1,0,0.5545314,2716 -105614,O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.17276499,15937 -105625,CC1(C(=O)OCC(=O)NC(=O)NCc2ccccc2)CC1(Cl)Cl,0,0.12525974,19417 -105629,Cc1cnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.12978727,19094 -105658,COc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.090802446,21656 -105684,Cc1cc(C)n2nc(SCCOc3ccc(F)cc3)nc2n1,0,0.2270823,12303 -105692,COc1cccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)c1,0,0.09029321,21690 -105695,COc1ccc(C(C)=O)cc1CSc1nncn1C,0,0.14635183,17849 -105697,O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1,0,0.49087742,3707 -105709,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.5764537,2372 -105731,CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1,0,0.16311544,16637 -105733,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.108534545,20591 -105761,CC(=O)c1ccc(NC(=O)C(C)Nc2ccc(Cl)cc2)cc1,0,0.3010473,8757 -105776,COc1ccc(C(=O)n2ncc(C#N)c2N)cc1,0,0.20649573,13589 -105801,CCC1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C(=O)OC)cc2)C1=O,0,0.35022432,7024 -105802,COc1cc2c(cc1OC)CN(C1CC(=O)N(c3c(C)cccc3C)C1=O)CC2,0,0.4957899,3623 -105807,CCOC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C,1,0.5257792,3119 -105809,O=C(NCCc1ccc(F)cc1)c1cc(=O)c2ccccc2o1,0,0.30791733,8467 -105827,NNc1ccc(Cl)nn1,0,0.20923644,13405 -105856,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O,0,0.038703505,23360 -105860,Cc1ccnc2nc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)nn12,0,0.49795225,3587 -105863,CN1CC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.115477465,20131 -105874,Clc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1,0,0.5657379,2538 -105905,CCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C,0,0.64589876,1589 -105906,CCOC(=O)C1CCCN(c2oc(-c3ccc(OC)cc3)nc2C#N)C1,0,0.29334527,9093 -105925,CN(C)C(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1,0,0.5015628,3510 -105933,COc1ccc(OC)c(-c2csc(CCn3nc(C)cc3C)n2)c1,0,0.2438271,11388 -105940,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2Cl)cc1,0,0.15267,17390 -105950,CC(CCc1ccccc1)NC(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.17356971,15874 -105953,Cc1c(NC(=O)CSc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.12885247,19178 -105963,O=C(Cc1csc(-c2ccccc2)n1)NCc1cccs1,0,0.29491803,9017 -105975,CCc1nnc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)s1,0,0.3484554,7080 -105983,COc1ccc(-c2cc(=[NH+]CCCCCC(=O)O)c3cc(C)ccc3o2)cc1,0,0.7868733,510 -105990,CCOC(=O)Cc1csc(N(C)C)n1,0,0.15933043,16906 -105995,CCC(CO)NC(=O)c1ccccc1C(F)(F)F,0,0.17216152,15975 -106000,CCOc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1OCC,0,0.23427677,11883 -106005,CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S,0,0.7418038,758 -106020,COc1cccc(CNC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.24364989,11399 -106021,CC(OC(=O)CCCSc1nc2ccccc2s1)C(=O)NC(N)=O,0,0.17348301,15879 -106026,C/C(=N\NC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.69480634,1152 -106033,O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1,0,0.18862526,14751 -106042,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1,0,0.18862931,14749 -106059,O=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1,0,0.15679243,17099 -106092,O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC1CCS(=O)(=O)C1,0,0.06788097,22754 -106093,COc1ccc(Cl)cc1C(=O)NNC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.0996267,21125 -106099,O=C(COC(=O)C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.072892234,22551 -106110,COC(=O)c1ccc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.3732315,6345 -106113,COc1ccccc1NC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.27774864,9762 -106116,CC(C)CCN(C(=O)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19655451,14222 -106132,Cc1noc(C)c1N=Nc1ccccc1C(=O)O,0,0.14788523,17734 -106143,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1O,0,0.31277865,8304 -106146,CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.15908943,16921 -106150,CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccc(Cl)cc1,0,0.6733834,1336 -106155,CN=C(Nc1ccc(C(=O)OC)s1)c1ccccc1,0,0.3049617,8592 -106220,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(N)=O,0,0.24969056,11071 -106221,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.2447813,11333 -106226,CCSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.5618903,2594 -106243,CC(Sc1ccccc1)C(=O)N(CCC#N)Cc1cccnc1,0,0.15915854,16917 -106249,CC(Cl)C(=O)NC(=O)NC1CCCCC1,0,0.13122112,18988 -106251,Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1,0,0.75229657,692 -106262,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1,0,0.2633106,10433 -106269,CP(=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2,0,0.71242183,1004 -106281,Cc1csc(SCC(=O)NC(C)c2ccccc2)n1,0,0.15888344,16934 -106287,COc1ccc(-c2nc(NC(=O)C3=NN(c4cccc(C)c4)C(=O)CC3)sc2C)cc1,0,0.5919626,2160 -106305,CCOc1ccc(NC(=S)C(C#N)=C2N(C)c3ccccc3N2C)cc1,0,0.61331975,1927 -106328,CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)O)cs1,0,0.30807605,8464 -106340,O=C(Nc1ccc(OC(F)F)cc1)c1ccccn1,0,0.24662934,11246 -106361,CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.17678443,15645 -106365,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C(F)(F)F)n2C)cc1,0,0.07048422,22655 -106368,CCC(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1,0,0.11592716,20101 -106388,COc1ccccc1OCCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.13001359,19079 -106392,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.20916885,13410 -106396,Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2sccc12,0,0.43998057,4716 -106401,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl,0,0.20881636,13437 -106435,NC(=S)Nc1nc2ccccc2s1,0,0.35089517,7001 -106463,Cc1csc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.18664303,14885 -106482,CC(C)N(C(=S)Nc1cccnc1)c1ccccc1,0,0.25180227,10971 -106491,COc1ccc(CCN2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1OC,0,0.11709736,20019 -106492,Cc1cc(C)c(OCC(=O)NCC2CCCO2)c(C)c1,0,0.16493061,16497 -106508,COc1ccc(OC)c(NC(=O)CCc2c[nH]c3ccccc23)c1,0,0.41803876,5186 -106510,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1Cl)CC2,0,0.3872794,5945 -106520,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(Cl)cc1,0,0.07760304,22354 -106531,COc1ccccc1CNC(=O)C(NC(=O)c1ccc(C)cc1)C(C)C,0,0.23641485,11788 -106538,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCOCC1,0,0.246994,11222 -106555,CCOC(=O)C(=NCC1CCCO1)NNc1cc(Cl)ccc1Cl,0,0.20234814,13876 -106559,Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F,0,0.67853683,1287 -106566,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.10137544,21007 -106570,Cc1ccc(-c2nc(C(=O)O)cs2)cc1,0,0.14028281,18326 -106574,CCCCn1nc(C)c(C(=O)O)c1Cl,0,0.13018388,19066 -106611,CC(C)c1cc(C(=O)O)c2ccccc2n1,0,0.20537268,13665 -106670,Cc1ccc2[nH]c(O)c(N=O)c2c1,0,0.34786704,7103 -106674,CCN(CC)S(=O)(=O)c1ccc(N2Cc3ccccc3C2=N)cc1,0,0.38855132,5916 -106680,Cc1ccc(C)c(-c2csc(NC(=O)c3cnccn3)n2)c1,0,0.6013254,2063 -106687,CCN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.09976886,21113 -106689,COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1,0,0.2072169,13536 -106692,O=C1CN(C(=O)COc2ccc(Br)cc2Br)c2ccccc2N1,0,0.34975418,7037 -106696,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccccc2c1,0,0.52565813,3124 -106723,CC(C)CCNC(=O)NC(=O)CSc1nncs1,0,0.1037707,20869 -106735,COc1ccccc1NC(=O)CN1CCSc2ccccc21,0,0.16307335,16641 -106791,CCOc1ccc(-n2c(O)c(/C=N/Nc3nc(C)cc(C)n3)c3ccccc3c2=O)cc1,0,0.63335973,1697 -106821,COc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.8341779,306 -106824,CC(=O)OCC(=O)Nc1ccccc1C,0,0.089363895,21735 -106837,CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1,0,0.21821845,12842 -106857,Nc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1,0,0.7328304,828 -106867,COc1ccc(CCNC(=O)CSc2nc(C)nc3sccc23)cc1OC,0,0.40435484,5509 -106872,COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cn1,0,0.05483606,23123 -106885,COc1ccc(/C=C/C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1OC,0,0.32099026,8035 -106921,N#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)N1CCCCC1,1,0.6310478,1723 -106949,OC1CCCN(CC(O)c2ccccc2)C1,0,0.23802823,11701 -106951,O=C(COn1nnc2ccc(Cl)cc21)Nc1ccc(F)cc1,0,0.2129451,13176 -106968,S=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22376262,12498 -106970,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C,0,0.1149725,20164 -106983,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.7728403,578 -106990,Cc1cccc(NC(=S)NCC(c2ccccc2)N(C)C)c1,0,0.31296366,8294 -106993,CCN(Cc1ccncc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.13928673,18396 -107021,CCC(CO)NCC(O)COCc1ccc2c(c1)OCO2,0,0.22232878,12572 -107036,COC(=O)C(NC(=O)c1cccnc1Cl)C(C)C,0,0.127091,19302 -107069,Cc1nn(CC(=O)c2ccc(Br)s2)c(C)c1[N+](=O)[O-],0,0.3810504,6105 -107074,COCC(C)NC(=O)COc1nncc2ccccc12,0,0.1735743,15873 -107076,O=c1ccc2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2o1,0,0.5023621,3498 -107084,COc1cc2nc(CN(C)Cc3ccc(SC)cc3)[nH]c(=O)c2cc1OC,0,0.5763215,2376 -107115,COc1ccccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.037705466,23371 -107151,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,1,0.38131788,6096 -107153,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)O)cc1,0,0.25529554,10799 -107188,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C,0,0.1312123,18990 -107253,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCCCC2)c1,0,0.12710136,19301 -107268,CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccnc1,0,0.3117706,8353 -107273,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCC1CCCO1,0,0.13401246,18785 -107285,Cc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1,0,0.43641642,4796 -107293,CCOc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C,0,0.4385893,4737 -107364,CCCn1c(C)cc(/C=C(\C#N)C(=O)O)c1C,0,0.25233746,10938 -107369,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O,0,0.1692796,16174 -107395,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.16746666,16323 -107406,CCOc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.13499308,18713 -107425,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.113631204,20262 -107459,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F,0,0.6665054,1402 -107538,COc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC,0,0.14330536,18076 -107539,CCCn1c(SCC(=O)Nc2ccccc2Cl)n[nH]c1=O,0,0.0979896,21244 -107546,COC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,0,0.5123972,3344 -107550,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.2174384,12895 -107552,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CCCC2)c1OC,0,0.06333054,22887 -107571,COc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O,0,0.7393594,778 -107577,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,0,0.146583,17834 -107591,Cc1cc(C)c(C(=O)O)c(Cl)n1,0,0.16112117,16790 -107595,CCN(CC)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.104307555,20839 -107616,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.26776677,10216 -107622,CC1=CC=CC2=N/C(=N\S(=O)(=O)c3ccc(F)cc3F)c3ccccc3CN12,0,0.72847617,867 -107643,Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)o1,0,0.3526109,6944 -107645,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.15083751,17518 -107655,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)C1CCS(=O)(=O)C1,0,0.036101703,23380 -107658,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.13427724,18764 -107666,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.29240718,9125 -107668,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.089922495,21709 -107699,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O,0,0.29944652,8834 -107701,COc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.36069125,6712 -107760,Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.14736232,17762 -107765,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1C,0,0.2124366,13203 -107774,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C)on2)n1,0,0.14482145,17961 -107790,Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.20010038,14013 -107793,CCOc1cc(C(=O)CCC(=O)OCC(=O)NC(=O)NCC(C)C)ccc1O,0,0.08550993,21936 -107795,COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC,0,0.41944543,5157 -107797,CN(C1CCCCC1)S(=O)(=O)c1cccc(C#N)c1,0,0.13932186,18393 -107817,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1,0,0.055891387,23098 -107837,O=C(COC(=O)c1ccc(Cl)nc1)NCCC1=CCCCC1,0,0.13357519,18825 -107839,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1cccc([N+](=O)[O-])c1,0,0.45573992,4386 -107870,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.4468201,4593 -107875,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.22296375,12536 -107946,O=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1,0,0.13269714,18906 -107965,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.1570516,17078 -107971,COC(=O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,0,0.24111487,11549 -107990,O=C(O)c1csc(-c2ccc(Cl)cc2)n1,0,0.22572526,12386 -108025,O=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.102835804,20923 -108068,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2C)c1,0,0.08113649,22172 -108102,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCc3ccccc32)ccc1Cl,0,0.15164234,17447 -108109,CC1CCc2nc3ccccc3c(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)c2C1,0,0.19744661,14168 -108117,O=C(Nc1ccc(SC(F)F)cc1)c1ccc(F)cc1,1,0.28407225,9503 -108119,CCCCN(C(=O)COc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.0885425,21792 -108135,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1Cl,0,0.094852895,21438 -108139,O=C(NNC(=S)NC1CCCCC1)c1ccccc1O,0,0.19240014,14509 -108149,Cc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1C,0,0.6054435,2018 -108180,CCOc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.36838335,6483 -108184,CSCCC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O,0,0.24236992,11465 -108187,Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,0,0.08742494,21842 -108204,CC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.20275927,13852 -108206,CC1CCCCN1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.08219511,22112 -108212,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.28546903,9424 -108236,CSc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1,1,0.89936686,107 -108257,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCO1,0,0.16748135,16321 -108270,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.09545793,21397 -108282,COC(=O)CCN1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.09305185,21532 -108292,CN(C)CCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.38148972,6090 -108293,CCOC(=O)CCCNC(=O)CSc1nc2ccc(OCC)cc2[nH]1,0,0.1162463,20078 -108311,Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.13384004,18798 -108319,COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br,0,0.1820603,15246 -108328,O=C(O)CNC(=S)NCc1ccccc1,0,0.19039835,14631 -108339,Cc1cccc(-n2c(O)c(C=Nc3cc(O)ccc3C)c3ccccc3c2=O)n1,0,0.70847094,1033 -108342,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.11200329,20378 -108354,Cc1cccc(CSCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.18504599,15011 -108382,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.10490191,20798 -108384,COc1ccc(C2=NN(C(N)=S)C(c3ccco3)C2)cc1,0,0.33745143,7450 -108412,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1,0,0.08994607,21707 -108418,Cc1cc(C)c(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)c(C)c1,0,0.19410025,14374 -108437,O=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCCCC1,0,0.08711424,21858 -108438,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C,0,0.08589998,21914 -108446,COc1ccc(/C(N)=N/O)c(OC)c1,0,0.1738962,15851 -108465,CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1,0,0.3192695,8097 -108467,NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1,0,0.31159002,8360 -108471,CSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.18399628,15100 -108481,COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.52288693,3173 -108482,Cc1c(C(=O)c2ccccc2)c2ccccn2c1CCc1ccccn1,0,0.670668,1361 -108506,Cc1ccc2nc(SCC(=O)NCc3cccs3)[nH]c2c1,0,0.3611157,6699 -108540,CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.1672616,16342 -108547,COc1ccc(CCN(C)c2ncnc3sccc23)cc1OC,1,0.43705726,4778 -108555,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N=N/C(C(=O)Nc2ccccc2)=C(/C)O)c1,0,0.3962807,5723 -108557,CCOc1ccc(CCNC(=O)CN2C(=O)NC(CCSC)C2=O)cc1OCC,0,0.065963835,22817 -108565,CCCCNc1c(N)n(CCC)c(=O)[nH]c1=O,0,0.13865046,18438 -108567,COc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.1594189,16901 -108585,CCCN(C(=O)c1cccc(F)c1)C1(C(=O)Nc2ccccc2)CCN(CC)CC1,0,0.20930484,13401 -108599,O=C(COc1cccc(Br)c1)N/N=C1\CCCc2ccccc21,0,0.37641886,6251 -108603,CCOc1ccc(-c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1,1,0.84234244,285 -108623,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07144608,22614 -108640,CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,0,0.50655967,3424 -108667,Cc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1,0,0.11253462,20341 -108669,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-],0,0.25791594,10677 -108672,N#CCn1c(CCl)nc2ccccc2c1=O,0,0.46134833,4273 -108676,O=C(N/N=C/c1cc2ccccc2nc1Cl)c1ccncc1,0,0.43997225,4718 -108681,COC(=O)CC(N)c1ccc(Br)cc1,0,0.20619917,13614 -108682,CNS(=O)(=O)c1cc(N)ccc1C,0,0.16873987,16215 -108688,CC(=O)Nc1ccc(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)cc1,0,0.13967514,18367 -108693,CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.23378776,11912 -108697,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.35145923,6987 -108700,CC(OC(=O)c1ccccc1O)C(=O)Nc1cccc(Cl)c1,0,0.27260643,10019 -108719,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1,0,0.09076037,21659 -108724,Cc1ccc(N2C(=O)CC(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C2=O)c(C)c1,0,0.17300348,15920 -108726,O=C(Nc1nccs1)C1(c2ccc(Cl)cc2)CC1,0,0.23921461,11644 -108757,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cn1,0,0.29559222,8989 -108766,CCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1,0,0.7073822,1047 -108773,Cc1nn(-c2cccc(Cl)c2)nc1C(=O)O,0,0.18996374,14656 -108788,O=C(CNCC1(N2CCOCC2)CCCCC1)Nc1ccc(Cl)cc1,0,0.13298036,18883 -108835,O=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.116214655,20080 -108839,COc1ccc(NC(=O)c2cc(Br)c(Br)s2)cn1,0,0.40749064,5429 -108857,C/C(=N\Nc1ccccn1)c1ccc(N2CCOCC2)cc1,0,0.21646829,12954 -108859,CCCn1nc(C(=O)OCC(=O)NC(C)c2ccccc2)c2ccccc2c1=O,0,0.15077992,17524 -108867,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cccs1,0,0.25527117,10803 -108872,CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1,0,0.18951473,14692 -108885,FC(F)(F)c1cccc(-c2nn[nH]n2)c1,0,0.18630555,14915 -108900,CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.2864379,9383 -108907,O=C(CSc1nncs1)NCc1ccc(F)cc1,0,0.14246623,18144 -108914,CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl,0,0.16250831,16685 -108927,CCN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCCCC1,0,0.1947623,14334 -108929,Cc1csc(SCC(=O)NC(C)c2ccc(F)cc2)n1,0,0.18100835,15316 -108949,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.14141363,18239 -108951,CC(=O)c1ccc(NC(=O)C(C)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.23736978,11733 -108964,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C,0,0.100145295,21086 -108982,COc1ccc(COCC(O)CN(Cc2ccccc2)C(C)C)cc1OC,0,0.46837324,4132 -108985,COc1ccc(CCN(C)C(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1OC,0,0.27457446,9930 -108986,COc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1,0,0.15760198,17038 -108996,CCN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2691127,10163 -109002,COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.06006055,22986 -109009,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.13416693,18770 -109013,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c1,0,0.15840085,16980 -109023,Cn1cnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.10885084,20568 -109025,CC(C)C(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,1,0.089267634,21740 -109062,CCOC(=O)NC(=O)COC(=O)c1ccc(O)cc1,0,0.1766759,15656 -109092,CN(Cc1cccs1)C(=O)Cn1cnc2ccccc2c1=O,0,0.20952436,13383 -109096,CN(Cc1cccs1)C(=O)CCCc1c[nH]c2ccccc12,0,0.26468968,10373 -109109,CCN(CC(=O)NC(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1,0,0.1334984,18834 -109119,O=C(O)CC/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.47388244,4020 -109121,COc1ccc(C(CNC(=S)NCc2ccccc2)N2CCCC2)cc1,0,0.32705054,7812 -109124,CC(=O)Nc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.37507185,6287 -109141,COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)C)c3ccccc3n2)cc1,0,0.49257994,3674 -109153,CS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.20990899,13360 -109155,CNC(=O)NC(=O)C(C)Oc1ccccc1F,0,0.15069221,17532 -109156,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.08022718,22226 -109182,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.13673377,18598 -109184,COc1cc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.11253734,20340 -109185,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c(OC)c1,0,0.2277061,12260 -109189,O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1,0,0.3287619,7755 -109190,Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3)[nH]c(=O)c2c1C,0,0.34795856,7100 -109196,CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1,0,0.29221597,9135 -109201,CCN(C(=O)CSc1nnc(C)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.057830863,23045 -109217,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(F)cccc1F,0,0.13498753,18715 -109219,CCC(c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.14591807,17873 -109272,CN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.06234507,22916 -109291,CN1CC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.11155918,20405 -109295,CC(CN1CCCCCC1)C(=O)NN,0,0.19044684,14626 -109296,O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.34653383,7149 -109301,COC(=O)C(C)NC(=O)COc1ccc2ccccc2c1,0,0.10096786,21043 -109304,CCOc1ccc(CN(C)C(=O)c2cccnc2OCC)cc1OC,0,0.32884216,7752 -109316,Cc1noc(C)c1COc1ccc(C(=O)Nc2ccccc2)cc1,0,0.42204347,5099 -109324,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1,0,0.0930401,21535 -109329,CCCCCCn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.07366176,22524 -109338,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1C,0,0.11714172,20016 -109341,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.12306563,19580 -109344,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC(C)O1,0,0.3280781,7785 -109351,Cc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.10160146,20998 -109352,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCC1CCCO1,0,0.15681896,17096 -109354,CN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3516095,6980 -109364,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(F)cc1,0,0.3660221,6541 -109370,Cc1ccc2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1C,0,0.14359468,18048 -109379,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.11274363,20332 -109381,O=C(O)CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O,0,0.0901119,21701 -109393,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.11945176,19836 -109399,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.2643332,10390 -109406,Cc1c(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.075255014,22451 -109433,CN(C)C(CNC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1,0,0.29796004,8898 -109466,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1,0,0.12479298,19449 -109473,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NCC3CCCO3)cc2)cc1,0,0.15438597,17262 -109485,CC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.28786117,9321 -109499,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1C,0,0.15550739,17184 -109513,CCOc1ccc(-c2nc(CCl)cs2)cc1,0,0.38138905,6094 -109519,Cc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C)c(C(C)C)n1,0,0.21304327,13170 -109542,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.29447317,9033 -109553,CC(C)(C)NC(=S)NNC(=O)c1cccc(Br)c1,0,0.18347718,15138 -109558,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.63448125,1686 -109560,CN(C)S(=O)(=O)c1cccc(C(=O)N=C2N=C3C=CC(Cl)=CN3Cc3ccccc32)c1,0,0.3636991,6615 -109566,NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.12291516,19594 -109590,Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)c(C)c1,0,0.47915736,3918 -109598,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.62281835,1808 -109638,Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C,0,0.07586786,22422 -109653,NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.13869937,18431 -109661,C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.09546377,21394 -109663,CC(CC(=O)O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3734484,6339 -109672,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccs2)cc1,0,0.30591798,8560 -109695,CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,0,0.29785153,8905 -109704,COC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1,0,0.16067056,16821 -109722,CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1,0,0.07705006,22376 -109755,Oc1ccccc1/C=N/N1CCCCC1,0,0.2615619,10519 -109776,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCN(c3ccccn3)CC2)ccc1C,0,0.15684392,17093 -109784,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1c[nH]c2ccccc12,0,0.22074331,12660 -109798,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)cc1C,0,0.23742567,11730 -109818,O=C(Nc1ccc(Cl)cn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13801607,18494 -109838,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OC,0,0.59416485,2138 -109875,O=C(Nn1cnnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09924598,21151 -109878,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.2406771,11571 -109890,COc1cc(CC(=O)Nc2ccccc2N2CCOCC2)cc(OC)c1OC,0,0.3692364,6457 -109908,COc1ccc2cc(CCl)c(Cl)nc2c1,0,0.7667966,611 -109918,O=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.336133,7491 -109921,COc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,0,0.54956156,2789 -109925,CC(C)(C)c1cc(/C=N/OCC(=O)O)cc(C(C)(C)C)c1O,0,0.56953967,2474 -109934,CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.06851033,22731 -109938,COc1ccc(CNC(=O)CSc2nc(C)cs2)cc1,0,0.1897897,14668 -109949,O=C(O)c1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)cc1,0,0.62097704,1830 -109984,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21098584,13305 -109988,O=C(O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1,0,0.38096496,6107 -110015,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1ccncc1,0,0.18972918,14678 -110017,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1,0,0.57550293,2388 -110051,Cc1ccsc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.10623983,20724 -110068,CCN(CC)S(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2CC,0,0.24670583,11243 -110071,Cc1ccc(-c2nc(N)sc2C)cc1,0,0.29529914,9002 -110075,CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1,0,0.11998771,19804 -110080,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.17702676,15624 -110120,CCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.19650772,14227 -110156,CCCN1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.38201287,6072 -110158,CCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.106516846,20708 -110166,C/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.30862752,8442 -110171,Cc1nn(-c2ccc(Cl)nn2)c(=O)c2ccccc12,0,0.2895492,9247 -110191,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.31595528,8198 -110195,CN(C)/N=C/c1ccc(/C=N/NC(N)=S)o1,0,0.6327913,1705 -110208,CC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1,0,0.26331633,10432 -110222,CCCn1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.121751465,19685 -110226,COC(=O)c1c(SCC(=O)Nc2ccc(C)cc2)nc(=O)[nH]c1C,0,0.2200579,12705 -110250,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.21083647,13312 -110267,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)c1C,0,0.1460458,17866 -110270,Cc1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.1197111,19819 -110284,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,0,0.1793356,15447 -110287,CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(OC)cc3O)ccc21,0,0.4889687,3756 -110290,Cc1cc(=O)[nH]c(SCc2cccc3cccnc23)n1,0,0.33813477,7429 -110308,CCCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O,0,0.18699715,14863 -110318,CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O,0,0.084861584,21973 -110327,CC(C)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(O)c(C(C)C)c1,1,0.32130742,8025 -110342,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.0985849,21205 -110353,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc(OC)c1OC,0,0.6229198,1805 -110366,COc1cc(/C=N/NC(=O)Cc2csc(N3CCOCC3)n2)cc(OC)c1O,0,0.3927146,5798 -110367,CCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1,0,0.08272935,22086 -110380,C/C(=N\S(=O)(=O)c1ccc(C)cc1)NC(=S)Nc1ccccc1,0,0.2818706,9594 -110385,Cc1cc(C)c(C2=CSC3=NS(=O)(=O)CCN23)c(C)c1,0,0.25108153,11010 -110396,CCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.21040115,13335 -110425,Cc1ccc(C2=CSC3=NS(=O)(=O)CCN23)cc1,0,0.2010646,13950 -110427,COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1,0,0.29485855,9020 -110430,CC(C)(C)C(=O)/C(C#N)=C/c1ccc(O)cc1,0,0.68741876,1215 -110441,COc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.059294853,23002 -110446,O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1,1,0.8643513,199 -110452,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.10029719,21077 -110499,Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1N,0,0.18154314,15280 -110517,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1,0,0.16293913,16652 -110531,CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O,0,0.42417213,5045 -110535,CN1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.15031266,17556 -110542,Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n1,0,0.14665498,17828 -110561,CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.31588575,8200 -110569,CC1C(Br)C(=O)NC(=O)N1Cc1ccccc1,0,0.23358819,11920 -110577,CCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)C1CCS(=O)(=O)C1,0,0.07237768,22573 -110585,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2,0,0.47191224,4064 -110594,COc1cccc(CN(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.28753406,9334 -110617,O=C(Nc1ccc(Cl)c(Cl)c1)OCCNC(=O)c1ccncc1,0,0.16129635,16771 -110621,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.16200864,16722 -110635,Cc1ccc(C)c(OCCSc2nnc(C)c(=O)[nH]2)c1,0,0.36640334,6529 -110655,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.14260183,18129 -110663,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.12045332,19766 -110676,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccco1,0,0.32181707,7999 -110717,O=C1CN(C(=O)/C=C/c2ccco2)c2ccccc2N1,0,0.6757616,1318 -110718,CCc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.22543694,12405 -110741,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.092580184,21550 -110769,COc1cc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1OC(F)F,0,0.5567985,2678 -110779,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2ccsc2c(=O)[nH]1,0,0.551699,2758 -110781,CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,0,0.35256568,6945 -110831,CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.11692365,20024 -110847,CC(C(=O)N1CCCC1)N1CCN(c2ccccc2O)CC1,0,0.14507608,17943 -110850,COc1cc2nc(CN(C)Cc3ccc(F)cc3)[nH]c(=O)c2cc1OC,0,0.5854767,2240 -110852,Cc1nn(C)c(C)c1Sc1ccccc1N,0,0.31292412,8297 -110862,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.30041468,8791 -110871,CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.33077988,7681 -110884,COc1ccc(C(=O)NC2=NCCS2)cc1S(=O)(=O)N1CCCCC1C,0,0.12204203,19662 -110891,C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C)c1,0,0.19245529,14503 -110898,COc1ccc(Cl)cc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1,0,0.4239825,5056 -110904,CC(C)(C)c1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1,0,0.30576324,8566 -110905,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1,0,0.16266143,16668 -110907,CCSc1nnc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)s1,0,0.38901705,5903 -110922,CCOCCCNC(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1,1,0.71985155,933 -110941,Cc1n[nH]c(C)c1Sc1ccccc1N,0,0.39551452,5743 -110942,COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1,0,0.2116343,13258 -110945,CCC(C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1,0,0.15885276,16937 -110975,COc1cc(NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6829159,1249 -110980,CCCNC(=O)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1,0,0.17281863,15933 -110993,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1OC(F)F,0,0.2134166,13148 -110997,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.1642854,16553 -110999,N#Cc1ccc(/C=C/C(=O)c2cccnc2)cc1,1,0.7956671,471 -111012,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1,0,0.09329199,21521 -111026,NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.06065995,22968 -111042,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.08854766,21791 -111052,Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.1628787,16656 -111058,CC(C)CCSc1nc2ccccc2[nH]1,0,0.21233602,13210 -111059,COc1ccc(-c2n[nH]c(=S)n2N)c(OC)c1,0,0.30815947,8461 -111066,O=C(O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.123713896,19526 -111068,CC(=O)Nc1ccc(OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.07243789,22570 -111072,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(C)cc1,0,0.1931963,14448 -111077,O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.21419798,13096 -111082,CCC(C)NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.27210996,10042 -111085,CN(Cc1ccc(OC(F)F)cc1)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1,0,0.71638596,967 -111087,Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N(C)C,0,0.10163513,20995 -111104,COc1ccc(Br)c(C(=O)NC2CCCC2)c1,0,0.18132527,15290 -111125,COc1cc2c(cc1/C=C/C(=O)O)OC(C)C2,0,0.19869259,14100 -111131,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)CCC#N)n[nH]1,0,0.20270503,13854 -111164,COCC(C)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.18082547,15334 -111195,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.05343519,23147 -111200,O=C(CSc1nccc(=O)[nH]1)NN(c1ccccc1)c1ccccc1,0,0.171439,16008 -111210,C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccc(O)cc1,0,0.4014145,5582 -111212,NC(=O)NCc1cccs1,0,0.17680627,15642 -111221,CCOc1ccc(-c2nc(-c3cccs3)c(CC(=O)O)s2)cc1OC,0,0.7498023,710 -111226,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(SC)cc2OC)c1,0,0.19558327,14282 -111235,CCN(Cc1ccncc1)C(=O)c1cc(Br)cc(Br)c1O,0,0.3472966,7122 -111237,CC1CC(C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1,0,0.079795934,22250 -111262,Cc1ccc2nc(SCC(=O)Nc3c(F)cccc3F)[nH]c2c1,0,0.4443677,4637 -111263,CCC(C)N(C(=O)COc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.09049972,21678 -111280,Cc1cccc(-n2ccnc2SCC(=O)O)c1C,0,0.09559,21385 -111289,COc1ccc(C(=O)OCc2csc(C)n2)c(O)c1,0,0.10082652,21051 -111299,CC(Nc1cccc(F)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16257995,16679 -111307,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)C1CCN(C)CC1,0,0.15647699,17115 -111328,O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.094740316,21448 -111337,COCCNc1nc(C)c(C(C)=O)s1,0,0.25353697,10884 -111353,COc1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1,0,0.08694417,21869 -111358,FC(F)(F)c1ccc(CN2CCNCC2)cc1,0,0.3524047,6953 -111367,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.16218543,16708 -111368,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1,0,0.20505239,13682 -111381,Cc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1,0,0.15282223,17374 -111399,Clc1cccc(NCc2cn3cccnc3n2)c1,0,0.16912907,16184 -111429,Nn1c(Cc2ccc(F)cc2)n[nH]c1=S,0,0.22085406,12655 -111436,Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N(C)C,0,0.053262673,23153 -111460,Cc1nc2nc(C)c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(C)n2n1,0,0.14239378,18151 -111463,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21541947,13022 -111465,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)c(C)o1,0,0.21227713,13213 -111504,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)cc1OC,0,0.26754698,10226 -111547,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCN(C)CC3)o2)cc1,0,0.16871557,16216 -111607,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.28960562,9245 -111611,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)cc1OC,0,0.26603258,10293 -111631,CCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2,0,0.18352443,15135 -111632,COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1,0,0.20634209,13600 -111664,Cn1cccc1Cc1nnc(SCC(=O)NCCc2ccccc2)n1-c1ccc(F)cc1,0,0.17310818,15911 -111679,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1,0,0.09848069,21210 -111680,COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC,0,0.6402858,1640 -111692,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1,0,0.11591063,20102 -111702,COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc(OC)c1,0,0.26920837,10159 -111730,CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1,0,0.06719482,22776 -111751,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC,0,0.14764763,17746 -111774,COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1,0,0.2262839,12346 -111780,Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1,0,0.33755365,7447 -111793,COc1ccc(N2CCN(C(=O)c3cc4c(-c5ccc(Cl)cc5)nn(C)c4s3)CC2)cc1,0,0.7117085,1011 -111804,CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)c1,0,0.24161662,11514 -111820,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc4C3)ccc21,0,0.21251117,13196 -111834,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.32627827,7838 -111839,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1,0,0.08386664,22020 -111844,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCOCC2)CC1,0,0.20062676,13981 -111851,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1,0,0.29442915,9037 -111862,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCCC1,0,0.064419515,22856 -111879,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2CCCOC)cc1,0,0.19411503,14373 -111902,CCCCSCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.10155277,21000 -111943,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21,0,0.36439374,6593 -111949,O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.34836733,7086 -111976,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C,0,0.48226044,3857 -111979,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC)cc(Br)c1O,0,0.3187691,8114 -111982,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F,0,0.10500691,20789 -111989,CCn1cc(C(=O)NCCCN(C)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.14342302,18063 -111995,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC,0,0.042564575,23323 -111999,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21,0,0.06816541,22747 -112001,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21,0,0.2203895,12680 -112021,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2ccccc2F)CC1,0,0.14222053,18168 -112070,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1,0,0.23175037,12019 -112106,CCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1,0,0.1117081,20396 -112153,CCC1CCCCN1C(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.16956772,16160 -112157,CCOc1cc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1OC,0,0.09327591,21522 -112171,CC(=O)NCC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1,0,0.082636066,22089 -112176,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC,0,0.5534743,2731 -112198,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)cc1F,0,0.14164299,18213 -112211,CCCN(CCC)CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.27640116,9836 -112213,COc1ccc(OC)c(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1,0,0.40161523,5578 -112268,COc1ccc(N2C(=O)CCC(C(=O)Nc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.11004872,20494 -112289,COc1ccccc1C(C)NCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.1807552,15337 -112334,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.19773649,14152 -112370,COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.1064333,20713 -112385,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccco1,0,0.24857232,11134 -112387,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccco1,0,0.3217366,8002 -112388,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC,0,0.25226742,10947 -112408,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1,0,0.23299576,11953 -112409,CCN(CC)S(=O)(=O)c1ccc(=S)[nH]c1,0,0.2090789,13415 -112417,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.109533735,20529 -112422,CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.09744549,21282 -112425,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1,0,0.14181532,18201 -112461,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.069619,22687 -112482,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1,0,0.08696954,21867 -112506,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(OC)c1,0,0.14198646,18186 -112507,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2CC)C1=O,0,0.09195792,21583 -112511,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.22452332,12458 -112518,CC(=O)c1c(C)[nH]c(C2=NNC(=NC(C)(C)C)SC2)c1C,0,0.57985586,2327 -112521,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.107816696,20638 -112556,CC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.16711745,16354 -112559,O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.11134367,20414 -112606,CCN(Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc12,0,0.70648706,1055 -112607,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1,0,0.20317811,13813 -112627,COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.07583365,22423 -112635,Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)s1,0,0.25028288,11052 -112640,CCC(C)(C)NC(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.25908303,10626 -112648,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccccc2)CC1,0,0.28290725,9549 -112660,Cc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1,0,0.29439035,9039 -112680,Cc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)c2ccccc2n1,0,0.38912433,5901 -112694,COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.1312169,18989 -112713,Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1,0,0.20520364,13674 -112721,O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1,0,0.408284,5415 -112791,C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1,0,0.121052176,19728 -112843,Cc1csc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.12770686,19259 -112854,Cc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2)n1,0,0.5191989,3232 -112902,O=c1c2ccccc2nnn1CSc1nnc(-c2cccnc2)n1-c1ccccc1F,0,0.08664976,21881 -112910,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.3079664,8466 -112915,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1387519,18426 -112916,CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1,0,0.1615385,16753 -112923,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.07254089,22565 -112927,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.34540614,7190 -112929,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09235994,21565 -112950,Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4Br)o3)c2n1,0,0.86589694,193 -112985,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1OCc1ccc(Cl)cc1,0,0.3038701,8638 -113004,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.15304752,17352 -113035,CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21,0,0.30427074,8624 -113047,COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc32)cc1,0,0.3702247,6434 -113092,COc1ccccc1N1CCN(Cc2nc3ccccc3c(=O)n2CC(C)=O)CC1,0,0.2482791,11154 -113138,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F,0,0.18545729,14978 -113142,COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.15108967,17499 -113237,CCOc1ccccc1OCCC(=O)OCC(=O)c1ccc[nH]1,0,0.14412794,18006 -113241,NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.23710656,11745 -113290,O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)c2ccco2)CC1,0,0.30697253,8514 -113295,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OCC)c1C,0,0.37635922,6254 -113325,Cc1nn(-c2ccc(F)cc2)c(N)c1C1(O)C(=O)Nc2ccccc21,0,0.5591806,2644 -113358,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cnc3ccccc3n2)cc1,0,0.3736466,6334 -113363,CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CC1,0,0.19298513,14460 -113370,COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.07152776,22612 -113391,NC(=O)C(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,0,0.46338692,4243 -113393,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C,0,0.3297665,7717 -113397,Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F,0,0.10514768,20774 -113416,CC(OC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cn1,0,0.20330542,13805 -113438,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1,0,0.4457608,4609 -113446,Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1,0,0.5700919,2464 -113468,O=C(CN(Cc1ccco1)C(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1C(F)(F)F,0,0.3917248,5831 -113500,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1,0,0.9262767,58 -113512,COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.23290282,11959 -113549,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.20167576,13918 -113583,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1C=C2,1,0.37779084,6213 -113606,COc1ccc(CNC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.118773855,19885 -113607,O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.38737747,5942 -113626,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.28114942,9630 -113644,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.40351102,5529 -113645,CC(C)CNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12,1,0.9281793,55 -113648,COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1,0,0.33137226,7664 -113661,CCCCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.13507442,18710 -113667,CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2,0,0.3906274,5860 -113672,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1,0,0.34719875,7130 -113673,CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1,0,0.26625243,10284 -113692,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1,0,0.23821522,11688 -113693,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.29596066,8973 -113722,C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.16120948,16785 -113733,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O,0,0.17469057,15790 -113738,CCN(c1ccc(NC(=O)c2ccc(Cl)nc2)cc1)C(C)C,0,0.4435223,4647 -113743,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1,0,0.5683472,2495 -113761,COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12,1,0.8369102,301 -113768,CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC,0,0.6684829,1382 -113772,Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.6250724,1782 -113794,CCOC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4,0,0.1775044,15576 -113799,CN1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.09502451,21427 -113800,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(OC)c2OC)cc1C,0,0.24409057,11374 -113801,COc1ccc(OC)c(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1,0,0.11819951,19934 -113817,CC(=O)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1,0,0.33660084,7482 -113824,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.25078338,11023 -113856,Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21,0,0.52219963,3186 -113871,CC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1,0,0.4837847,3836 -113894,O=C(O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,0,0.13492833,18721 -113900,O=C(O)c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.5200107,3217 -113930,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)c4ccccc4o3)ccc2OC)cc1,0,0.64776695,1569 -113932,Cc1ccc(CNCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.17926568,15453 -113938,CC(C)Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.22182186,12602 -113941,CC(OC(=O)c1ccccc1Oc1ccccc1)C(=O)NC1CC1,0,0.16023463,16856 -113952,Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O,0,0.36749807,6499 -113958,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.27977508,9681 -113971,CC(=O)c1ccccc1OCCOc1ncnc2sccc12,0,0.35446966,6883 -113975,CC(=O)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1,0,0.13748875,18531 -113982,O=c1[nH]c2c(c(=O)[nH]1)CCC2,0,0.18144341,15284 -113989,Cc1ccc(OCC(O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.37743446,6224 -113997,COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)c1,0,0.67971545,1275 -114026,O=C(COc1ccc(Cl)cc1)NNC(=O)CSc1nncs1,0,0.19980082,14033 -114062,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.23672989,11766 -114068,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2,0,0.41725656,5205 -114085,Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1,0,0.41646633,5225 -114094,COc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1OC,0,0.6607405,1453 -114105,Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1,0,0.70679593,1052 -114122,OCCCc1ccc(O)c(O)c1,0,0.14824545,17709 -114138,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,0,0.33451518,7549 -114149,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.481713,3868 -114153,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.30106375,8756 -114156,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.46674395,4169 -114178,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.5703198,2462 -114188,C#CCNC(=O)C1=C[C@@H](C)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.22741249,12280 -114195,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.5064353,3427 -114202,C#CCNC(=O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.28566876,9416 -114229,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.41593966,5239 -114242,O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.29949695,8830 -114250,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.40810794,5417 -114266,CC(C)(C)[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.32063428,8051 -114291,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.40810794,5418 -114294,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.7997627,452 -114307,C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.53978664,2935 -114311,NC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.40555176,5478 -114319,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.27034822,10113 -114324,C#CCNC(=O)C1=C[C@H](C(C)(C)C)C[C@H](OCc2ccc(CO)cc2)O1,1,0.23839895,11680 -114325,Fc1cccc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)c1,0,0.23156124,12030 -114327,CN(C[C@H](Cc1ccccc1)N(C[C@@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O,0,0.4016923,5575 -114361,CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.1847581,15032 -114371,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.10707176,20675 -114373,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1,0,0.27622676,9846 -114381,S=C(Nc1ccccc1)Nc1ccc2cn[nH]c2c1,0,0.31273502,8307 -114387,[O-]/C(=C(\C(=S)Nc1ccccc1F)[n+]1ccccc1)c1ccc(OC(F)F)cc1,0,0.41018966,5371 -114389,Cn1c(N)c(C(=O)CSc2nc3ccccc3[nH]2)c(=O)n(C)c1=O,0,0.20139144,13933 -114398,COc1ccc(-n2cc(-c3ccc(Cl)cc3)[nH]c2=S)cc1,0,0.6526007,1532 -114444,COc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1,0,0.17382294,15856 -114457,Cc1cccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc12,0,0.5620515,2587 -114468,CN(C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1ccccc1,0,0.52378225,3156 -114490,CCCNC(=O)CN1C(=O)NC(CCSC)C1=O,0,0.049565926,23227 -114494,CCc1ccc2c(CSc3nnnn3C)cc(=O)oc2c1,0,0.2729296,10005 -114496,O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1,0,0.13298027,18884 -114503,NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.43108442,4907 -114511,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.17568073,15721 -114544,Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.14049064,18308 -114579,Cc1ccc(NC(=O)CN(C)C(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.1308052,19016 -114584,COc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1Cl,0,0.46164894,4268 -114598,CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,0,0.4641331,4226 -114612,CN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,1,0.43071654,4911 -114614,N/C(=N\NC(=O)c1cccc(F)c1)c1cc2ccccc2oc1=O,0,0.36388817,6609 -114623,Cc1ccsc1/C=N/Nc1ccc(Cl)nn1,0,0.41179135,5338 -114633,O=C(COc1ccc(Br)cc1)Nc1nnc(-c2cccnc2)s1,0,0.20126198,13942 -114650,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1,0,0.06916512,22707 -114665,O=C(/C=C/c1cccs1)Nc1nncs1,0,0.37588906,6267 -114671,O=C(/C=C/c1cccc(Br)c1)Nc1nn[nH]n1,0,0.46327335,4244 -114696,CCCCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04954011,23228 -114698,O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.68373454,1243 -114701,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1,0,0.47048086,4086 -114707,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,0,0.3262284,7839 -114719,Cc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)cc1,0,0.13366622,18819 -114745,CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1c(F)cccc1Cl,0,0.31367546,8271 -114760,Cn1c(N)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.059774924,22994 -114777,Cc1cc(C(=O)Cn2c(CO)nc3ccccc32)c(C)n1C,0,0.46668932,4172 -114781,COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,0,0.58703196,2218 -114783,NC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.12601168,19368 -114807,CCOc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1,0,0.24551712,11294 -114829,CC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2)c1C,0,0.46303394,4249 -114839,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)o2)cc1,0,0.12530798,19413 -114861,O=C(N/C=C\n1cnc2cc(C(F)(F)F)ccc21)c1ccc([N+](=O)[O-])cc1,0,0.74586385,728 -114864,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,0,0.8985436,113 -114866,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,0,0.7255498,892 -114870,NNC(=O)c1cc(-c2ccccc2)sc1N,0,0.4232138,5074 -114872,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.20427613,13735 -114884,COCCNC(=S)NNc1ccc(Cl)c(C(=O)O)c1,0,0.120910265,19738 -114907,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.62165916,1823 -114908,CC(C)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1,0,0.36022887,6726 -114913,CN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)CC1,0,0.262117,10493 -114928,O=C(NCc1ccccn1)c1n[nH]c(=O)c2ccccc12,0,0.14059113,18300 -114933,CNC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.1373258,18551 -114934,Cc1cc(C)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.14375845,18035 -114939,Cn1c(=O)c2c(=O)cc(N)[nH]c2n(C)c1=O,0,0.24472907,11337 -114957,CCn1nnc2cc(C(=O)O)ccc21,0,0.11209044,20376 -114963,CC(C)CCN1C(=O)CC(NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O,0,0.0689417,22715 -114976,O=S(=O)(Nc1ccncc1Cl)c1cccc(Cl)c1Cl,0,0.3584189,6778 -114978,CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1,0,0.58110195,2310 -114984,C/C(=N\NC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(Cl)c(Cl)c1,0,0.2576943,10691 -114993,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.13885707,18419 -115018,O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1,0,0.2764227,9834 -115024,CCOC(=O)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.10821688,20607 -115036,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1,0,0.286941,9367 -115048,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.34955633,7042 -115053,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)C(NC(N)=O)C(C)C)c1,0,0.042382117,23327 -115058,CCOc1ncccc1C(=O)Nc1ccccc1F,0,0.2357683,11814 -115068,O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12,0,0.49001524,3733 -115069,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nn[nH]n2)c1,0,0.14420126,18002 -115074,O=C1Nc2ccccc2/C1=N\N=C\c1ccc(O)c(O)c1,0,0.7431619,749 -115076,NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.115092345,20155 -115091,O=C(O)COc1ccccc1/C=C1\SC(=S)N(c2cccnc2)C1=O,0,0.5773255,2359 -115110,N#Cc1ccc(/C=C/C(=O)O)cc1,0,0.15815695,17000 -115126,COc1ccc2oc(N)c(C=O)c(=O)c2c1,0,0.47888678,3924 -115139,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.13252094,18908 -115140,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.11983091,19814 -115151,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.07246882,22569 -115153,Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1,0,0.27729002,9785 -115155,COc1ccc2c(CC(=O)OCC(=O)NC(N)=O)coc2c1,0,0.08341671,22049 -115186,COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1CCCC(C)(C)C1,0,0.5785379,2345 -115196,COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F,0,0.4973847,3601 -115210,O=C(O)CC1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC1,0,0.110487655,20466 -115212,CC12CCC(C(=O)N/N=C/c3ccc(O)cc3O)(OC1=O)C2(C)C,0,0.53758025,2956 -115230,N#CCc1nc2ccccc2c(=O)[nH]1,0,0.33045977,7692 -115240,COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.6633339,1430 -115262,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1,0,0.27916777,9705 -115279,COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc3c2c1,0,0.31082004,8383 -115280,CC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O,0,0.16737506,16331 -115284,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1,0,0.11911048,19859 -115295,O=C(NCCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.2842084,9497 -115299,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.39210993,5818 -115310,CCCCCCCCc1nnc(N)s1,0,0.3296871,7721 -115335,CCCCCC1C/C(=N\O)C=C(C)C1C(=O)OC,0,0.23754837,11722 -115346,CC1=CC(C)(C)NC(=S)N1NC(=O)c1ccccc1Cl,0,0.24588008,11269 -115349,CCOC(=O)C(=O)N(Nc1ccc(C)cc1)c1ccc(C)cc1,0,0.2764787,9830 -115350,COc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC,0,0.28453678,9475 -115360,COc1ccc(N=Nc2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1,0,0.76195526,638 -115365,CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2C)c(C(C)(C)CC)c1,0,0.6663283,1405 -115370,COc1cccc(/C=N/n2nnnc2N)c1O,0,0.2594227,10610 -115404,CCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1,0,0.3228405,7963 -115440,O=[N+]([O-])c1ccc2c(c1Nc1ccccc1Cl)=NC1(CCCCC1)N=2,0,0.6864517,1222 -115452,C#CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.3800684,6139 -115469,CC(C)C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.055465844,23108 -115479,CCn1c2ccccc2c2cc(CC(N)=O)ccc21,0,0.51132876,3358 -115501,COc1ccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)cc1,0,0.28694546,9366 -115530,COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc(Cl)c1O,0,0.23750405,11726 -115536,CCOc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O,0,0.89034766,139 -115538,COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC,0,0.84776515,266 -115546,COC(=O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S,1,0.59078974,2167 -115588,COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(OCC(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1,0,0.8195868,365 -115596,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1,0,0.08295101,22074 -115609,CC1(C)OC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.31312123,8288 -115612,CCOC(=O)c1cc2c(nc1N)CCCC2,0,0.21330933,13151 -115613,CC1=NN(C(C#N)c2ccccc2)C(c2ccccc2)C1,0,0.4233082,5073 -115655,CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.15885077,16939 -115661,CN(C)c1nc(Nn2cnnc2)nc(N(C)C)n1,0,0.23626825,11792 -115668,O=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.50440395,3466 -115674,COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(OC)c1,0,0.37628445,6256 -115686,CCOc1ccccc1N1CN(Cc2ccccc2)CNC1=S,0,0.43593127,4801 -115691,COc1ccc(/C=N/Nc2ccccn2)cc1O,0,0.4401233,4711 -115740,N=C1CCCN1c1ccccc1O,0,0.2574048,10702 -115742,COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3)C2)cc1,0,0.631302,1719 -115758,COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC,0,0.7962764,469 -115773,CC(C)C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.054741755,23125 -115791,Cc1ccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)cc1,0,0.75964874,651 -115797,CCc1cc(-c2[nH]ncc2-c2nc3ccccc3n2C)c(O)cc1O,0,0.7613734,641 -115803,CCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O,0,0.3273454,7804 -115834,FC(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1,0,0.29414824,9050 -115849,Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.4092686,5394 -115865,COc1ccc(C2CC3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1,0,0.63787025,1656 -115876,OCCN(CCO)CC(O)CN(c1ccccc1)c1ccccc1,0,0.39070734,5857 -115881,CCN(CC)P(=O)(Oc1ccccc1)Oc1ccccc1,0,0.3576929,6798 -115906,Cc1c(CBr)[n+](=O)c2c(n1[O-])C(Br)CCC2Br,0,0.34117013,7330 -115918,O=S1(=O)CCC(NC(=S)Nc2ccccc2)C1,0,0.13965905,18368 -115933,C/C(=N\NC(=O)CCCC(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.4434253,4648 -115939,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1,0,0.8222277,356 -115949,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cnccn2)cc1,0,0.0837649,22032 -115952,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.3632488,6632 -115957,COc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.08716314,21857 -115961,C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2)o1,1,0.49483013,3641 -115970,CCN(CC)c1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12,0,0.54549575,2852 -115986,Cc1cc(N/N=C\c2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1,1,0.83541423,303 -116033,CCC(C)(C(=O)Nc1c(C)cccc1C)N(C)C(=O)c1ccc2ccccc2n1,0,0.3803852,6128 -116052,CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)OC,0,0.096595004,21337 -116056,O=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCO2,0,0.28208578,9583 -116069,CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.38496163,6002 -116072,CCC(=O)N1c2ccccc2C(N(C(=O)CC)c2ccccc2)CC1C,0,0.24042194,11588 -116074,O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1F,0,0.79346913,479 -116093,C=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1,0,0.23905516,11655 -116094,O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.68483394,1234 -116115,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.17423923,15823 -116142,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.38169536,6083 -116151,O=C(NCCCCc1ccccc1)C1CC(c2cccc(F)c2)=NO1,0,0.40503567,5491 -116154,CCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.279705,9683 -116157,N#CC1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,0,0.54470617,2861 -116191,CCCCNC(=O)NC(C(N)=O)P(=O)(OCC)OCC,0,0.08151022,22151 -116194,COc1nc(SCC(=O)Nc2ccccc2Cl)nc(N(C)C)n1,0,0.27589762,9861 -116199,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.14172252,18207 -116232,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.11992335,19808 -116263,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1,0,0.20862061,13444 -116274,CC(=O)c1c(N2CCOCC2)nc2ccc(Cl)cc2c1-c1ccccc1,1,0.85138035,249 -116283,Oc1ccccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.23161963,12025 -116297,NC(=O)C1(C(N)=O)OC1c1ccccc1,0,0.18744773,14834 -116308,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.22466736,12448 -116331,CCCc1c(O)nc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)[nH]c1=O,0,0.29444504,9035 -116334,CCOC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.2874597,9338 -116336,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.10814328,20614 -116353,Cn1c(Cl)cnc1/C=C/C(=O)c1cc(Cl)ccc1O,1,0.89603233,117 -116367,Cc1nn(CC(=O)N/N=C/c2cccs2)c(C)c1[N+](=O)[O-],0,0.2527646,10919 -116370,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.20333734,13799 -116376,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1,0,0.8500675,251 -116392,CCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.4999429,3545 -116396,Cc1cc(NC(=O)NCC(F)(F)F)no1,0,0.14335696,18070 -116397,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.09954107,21132 -116404,CC(C)[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.55373025,2729 -116420,CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2,0,0.4291325,4947 -116426,COc1cc(NC(=O)C(=O)N2CCN(C)CC2)c(OC)cc1Cl,0,0.16252258,16682 -116430,CC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1,1,0.8699678,177 -116438,COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)cc1,0,0.11292829,20316 -116453,CNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.14184617,18198 -116470,CCOC(=O)C(CCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC,0,0.18893096,14732 -116491,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccncc1,0,0.23163746,12023 -116506,CCC(NC(=O)Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F,0,0.20336083,13796 -116552,C/C(CC(=O)Nc1cccnc1)=N/NC(=O)COc1ccc(Cl)cc1Br,0,0.2765821,9825 -116559,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.052292407,23175 -116565,COc1ccc(CCNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)cc1,0,0.5819552,2297 -116572,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.31268868,8309 -116588,Cn1c(C(O)c2ccc(Br)cc2)nc(Cl)c1Cl,0,0.5506651,2769 -116597,CCOc1cccc(=[NH+]C2CCCCC2)c2c(C)[nH]c(C)c12,0,0.6234946,1798 -116603,CC(C)C1CC(CCN)(c2ccccc2)CCO1,0,0.26534915,10328 -116626,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.2892474,9261 -116636,CCc1cc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)cc1OC,1,0.7820878,538 -116637,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccncc1,0,0.08514955,21959 -116639,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.2879154,9319 -116646,CCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S,0,0.5580547,2659 -116655,CCC(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.097191475,21298 -116672,CCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1O,0,0.38705018,5949 -116682,O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCCCC3)cc1,0,0.72882134,866 -116686,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccco1,0,0.27792826,9753 -116693,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1cccnc1,0,0.5340607,3006 -116718,COC(=O)c1c(C)[nH]c(C=Nc2ccc(OC)cc2)c1C,0,0.5338545,3010 -116746,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NS(=O)(=O)c1ccc(C)cc1)OCO2,0,0.3318353,7648 -116747,Clc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.40465787,5500 -116752,C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.28301713,9540 -116755,CCOC(=O)C1CCCCN1Cc1ccc(OC)c(OC)c1,0,0.14164376,18212 -116764,S=C(Nc1ccccn1)NC1CCCCC1,0,0.23477672,11866 -116773,O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.71628106,968 -116791,CC1(C)c2ccccc2N(CC(N)=O)C12C=Cc1ccccc1O2,0,0.39894256,5648 -116797,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C,0,0.27584517,9864 -116834,Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-],1,0.41843715,5178 -116838,COc1ccc(C2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1,0,0.37761572,6218 -116856,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1,0,0.16405156,16565 -116879,O=C(O)/C=C/C(=O)OC1CC2CCC1C2,0,0.21495256,13049 -116896,CCCCCCCc1nc2nc(C)c(Br)c(=O)n2[nH]1,0,0.3357918,7503 -116901,CCCc1nc2sc3c(c2c(=O)n1NC(=O)CCC(=O)OC)CCCC3,0,0.281057,9637 -116922,CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O,0,0.074087285,22507 -116935,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN)cc2)cc1,0,0.18686,14872 -116945,CC(=O)/C(N=Nc1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)O,0,0.272387,10030 -116971,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Cl)cc1,0,0.4104209,5368 -116981,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.20891264,13433 -116989,CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O,0,0.28859997,9288 -116996,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(Br)cc1,0,0.4287789,4958 -117001,COc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1OC,0,0.73063046,849 -117007,Cc1cc(C)c2c(CCl)cc(=O)oc2c1,1,0.51910686,3235 -117014,OCc1nc2ccccc2n1/N=C/c1cccs1,0,0.51461893,3313 -117031,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.10193382,20975 -117045,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1,0,0.19677241,14208 -117050,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3ccc(Cl)cc3)=NO2)s1,0,0.42780215,4977 -117066,NC(=O)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1,0,0.62151283,1825 -117114,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.10107927,21037 -117117,C=CCC(CC(O)COCCC)C(=O)NNC(=S)Nc1ccccc1,0,0.18811433,14787 -117123,NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.22537899,12408 -117139,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10023909,21082 -117179,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.30570284,8571 -117187,CCN(CC)CC(=O)NN(Cc1ccccc1)c1ccccc1,0,0.25914505,10625 -117189,O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12,0,0.72829056,873 -117195,O=C(O)c1ccccc1C(=O)NCC(O)COc1ccc(Cl)cc1,0,0.18807559,14793 -117197,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1,0,0.22502375,12431 -117199,CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O,0,0.24715194,11214 -117201,CCOC(=O)n1c(O)c(N=NC(N)=S)c2cc(C)ccc21,0,0.20959604,13379 -117206,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O,0,0.63484025,1682 -117213,CC(C)[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.3407502,7349 -117220,CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1cccc(Br)c1,0,0.49254727,3675 -117246,N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1,0,0.56044686,2623 -117249,Cc1ccc2c(=O)[nH]c(Nc3nc(C)cc(-c4ccccc4)n3)nc2c1,0,0.8118346,399 -117251,CC1(C)CC(=O)C=C(NCc2ccc(C(=O)O)cc2)C1,0,0.07214235,22581 -117254,CCNC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.07067078,22650 -117301,O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.40462053,5502 -117305,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.28477806,9463 -117310,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(F)cc3)o1)n2C,1,0.5284258,3087 -117322,C/C(=N/NC(=O)CNC(=O)COc1cccc(C)c1)c1ccco1,0,0.14338548,18068 -117356,Cc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)o1,0,0.31572127,8204 -117357,CC(C)CCN(CCC(C)C)C(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.20603871,13622 -117362,Cc1ccc(CC(=O)NCCC(=O)O)cc1,0,0.055260655,23113 -117398,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1,0,0.14379202,18031 -117481,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.3814092,6093 -117486,COC(=O)c1sc2ncn(N)c(=O)c2c1C,0,0.29065222,9201 -117487,CCOc1ccc2nc(N/C(N)=N/S(C)(=O)=O)nc(C)c2c1,0,0.2587056,10646 -117509,CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CCN(C)C2,0,0.79676074,464 -117531,CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC,0,0.5346963,2996 -117532,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.1302648,19060 -117534,O=C1CN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.12901719,19168 -117545,Cc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1O,0,0.14023806,18329 -117548,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1,0,0.14192474,18194 -117552,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.07153527,22611 -117560,C=CCCCCCCCCc1nc(SCC(=O)O)n[nH]1,0,0.08752181,21837 -117581,CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1ccccc1,1,0.39013043,5876 -117583,COc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,0,0.47405544,4015 -117611,COC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12,0,0.40501016,5493 -117612,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCC1=CCCCC1,0,0.38921392,5897 -117613,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.13943367,18387 -117614,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(F)c(F)cc1Cl,0,0.25465125,10832 -117636,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccco1,0,0.19097959,14596 -117679,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC3CCS(=O)(=O)C3)c2c1,0,0.23451078,11873 -117683,O=c1cc(O)nc[nH]1,0,0.15599874,17152 -117685,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccccn1,0,0.07613714,22413 -117687,O=C(COC(=O)c1ccc(O)cc1O)NC1CCS(=O)(=O)C1,0,0.07140455,22617 -117698,Cn1c(CBr)c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.19638069,14232 -117712,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1,0,0.7150905,976 -117715,CCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,0,0.30450574,8615 -117716,Cc1c(NC(=O)C(=O)N/N=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.25571597,10775 -117727,Nc1nonc1-n1nnc(C(=O)N/N=C/C2CC=CCC2)c1CSc1ccccc1,0,0.3535929,6911 -117733,Cc1oc(C(N)=O)cc1COc1ccc(C(N)=O)cc1,0,0.29969913,8822 -117759,COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1,0,0.73093,843 -117774,CC(=O)Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccc(C)cc1,0,0.8375309,299 -117807,COc1ccc(CCN2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1OC,0,0.089063406,21752 -117814,COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1,0,0.23735349,11736 -117827,Cc1cc(=O)[nH]c(NCc2ccccc2)n1,0,0.18376397,15116 -117842,COc1ccc(/C=N/n2cnnc2)cc1Br,0,0.1703048,16103 -117854,Cc1cc(C)nc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.37194297,6384 -117862,COC(=O)N/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.53180885,3040 -117878,CC(/C=N\NC(=O)Cn1cncn1)=C/c1ccc(C(C)C)cc1,0,0.4336538,4848 -117880,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(c2ccccn2)CC1,0,0.23559482,11820 -117898,Oc1ccc(-c2cn3ccccc3n2)cc1,0,0.42660114,4993 -117903,c1ccc(-c2nn[nH]n2)cc1,0,0.13690922,18583 -117907,Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2,0,0.3417876,7303 -117910,CC(C)(CN)CC(=O)O,0,0.122897126,19598 -117915,Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1,0,0.5715032,2444 -117926,COc1ccccc1/C=C/C=N/NC(=O)c1cccs1,0,0.509683,3379 -117932,COC(=O)c1ccc(COc2ccccc2/C=N/NC(N)=O)o1,0,0.27670473,9814 -117967,Cc1c(C(=O)NN)sc(=S)n1C,0,0.3674418,6502 -118015,O=C(N/N=C/c1ccccn1)c1cccnc1,0,0.2439392,11384 -118028,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccccc1F,0,0.23838289,11681 -118032,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.3257249,7857 -118033,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.32648548,7830 -118043,CCOc1ccc(CCN2CN(C3CCCCC3)CNC2=S)cc1OCC,0,0.2845483,9474 -118056,CN(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.3328108,7613 -118058,O=C(N/N=C/c1ccccc1)c1ccco1,0,0.35984397,6735 -118065,Cc1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)c(C)o1,0,0.68404955,1240 -118077,OC1(c2ccccc2)Cc2cccc[n+]2C1c1ccccc1,0,0.5332848,3014 -118083,COc1ccc(CCn2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=O)cc1OC,0,0.071409985,22616 -118090,COc1cccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c1OC,0,0.59047323,2170 -118100,CN(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)cc1,0,0.5244985,3147 -118122,C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(C)o1,0,0.3982235,5671 -118123,CC1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1,0,0.23232454,11982 -118124,CSc1ccc(/C=N/NC(=O)c2cccs2)cc1,0,0.2980466,8893 -118128,COc1ccccc1/C=N\Nc1ccccc1[N+](=O)[O-],0,0.48856196,3761 -118134,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1,0,0.43273875,4868 -118152,Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.6136199,1923 -118178,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccco1,0,0.15865153,16955 -118183,CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.19326253,14444 -118188,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.20527153,13670 -118234,COc1ccccc1NC(=O)c1cc(Cl)nc2ccccc12,0,0.58873993,2195 -118237,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1,0,0.31965017,8081 -118243,CCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.25720704,10713 -118252,CCCCCN1C=CC=C/C1=C\C=C(C#N)C#N,0,0.55113214,2763 -118262,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.70244545,1083 -118306,Cc1occc1C(=O)N/N=C/C(Br)=C\c1ccccc1,0,0.7896029,501 -118341,CCn1c(SCC(=O)N/N=C(/C)c2ccncc2)nc2ccccc21,0,0.16198409,16724 -118352,O=Cc1c(N2CCSCC2)nc2ccccn2c1=O,0,0.46309647,4247 -118380,O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.3435464,7249 -118419,C=CCn1c(O)c(C(C)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.06882652,22720 -118440,CCC(=O)c1ccc2c(c1)OCCO2,0,0.2470327,11220 -118442,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(F)cc1)c1ccco1,0,0.21631956,12964 -118449,C=C(C)CN1C(=O)C(=O)N(CC(=C)C)C1=O,0,0.22207117,12589 -118451,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1,0,0.36869916,6470 -118460,Nc1nc(Nc2ccccc2F)nc(N2CCOCC2)c1[N+](=O)[O-],0,0.24799354,11166 -118473,Cc1cccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.19879755,14089 -118494,COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cccnc3)CC21,0,0.43640018,4797 -118499,Cc1cccc(CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1,0,0.10588841,20740 -118535,COc1ccc2nc3ccccc3nc2c1,0,0.58198315,2296 -118538,Cc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.4446454,4630 -118539,CCCCn1c(O)c(C(C)=NCc2ccco2)c(=O)[nH]c1=O,0,0.16977227,16141 -118543,Cc1c(C#N)c(O)n(CCO)c(=O)c1N=Nc1ccccc1,0,0.46852115,4128 -118574,O=C1NC(=Nc2ccccc2)CS1,0,0.21783268,12866 -118617,CCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1,0,0.34070367,7351 -118656,CC1=C/C(=C\C=C(C#N)C#N)N(C)c2ccccc21,0,0.7255313,893 -118685,COc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.3981678,5673 -118706,O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1C=NCCN1CCCCC1,0,0.1612504,16777 -118715,C=CCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.21496359,13047 -118724,CCN(CC)CC(O)CCCCCCCCC(=O)OC,0,0.13558331,18673 -118742,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1,0,0.4034685,5533 -118753,O=C(/C=C/c1ccc(F)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.33295038,7608 -118759,COc1ccc(-c2nnnn2C(C)C)cc1,0,0.19468023,14339 -118780,Cc1cccn2c(=O)c(C=O)c(N3CCSCC3)nc12,0,0.584571,2248 -118794,COc1ccc(/C(C)=N/NC(=O)OC(C)(C)C)cc1[N+](=O)[O-],0,0.18562032,14963 -118829,COc1ccc2nc(SCC(=O)NCCc3ccccc3)[nH]c2c1,0,0.26265314,10470 -118834,COC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C,0,0.29977462,8821 -118875,C=CCn1c(O)c(C(CC)=NCCN2CCN(C(=S)NC)CC2)c(=O)[nH]c1=O,0,0.07043105,22660 -118889,C=CCn1c(O)c(C(CC)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.08792396,21819 -118897,Brc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1,0,0.67079616,1358 -118907,C=CCC1(/C=N/O)CCOC(C)(C)C1,0,0.24950717,11079 -118920,CC(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.25204176,10958 -118927,Cc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C,0,0.669112,1376 -118943,OCCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.8393669,294 -118948,CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccc(N(C)C)cc1,0,0.63729835,1664 -118950,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC,0,0.8282251,326 -118963,CCC1CC(CSC(=N)N)OC1=O,0,0.16924918,16177 -118976,Nc1ccccc1C(=O)NNc1c2ccccc2nc2ccccc12,0,0.7566247,668 -118982,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)n[nH]1,0,0.3066206,8534 -118986,COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1,0,0.79074484,494 -119012,COc1cc2c(cc1OC)CN(C(=O)c1sccc1C)CC2,0,0.39648435,5715 -119017,O=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2)C1,0,0.16479222,16504 -119041,CCOC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.6917514,1174 -119049,O=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.4928708,3667 -119061,CCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.3376162,7446 -119070,COc1c(O)cccc1/C=N/NC(=O)Cn1ccnc1C,0,0.28384227,9509 -119072,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.24978733,11066 -119099,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1cccnc1,0,0.17393298,15847 -119125,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2)o1,0,0.10501726,20786 -119126,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1,0,0.19026968,14639 -119139,NCCc1nnc(SCc2ccccc2Cl)o1,0,0.1441995,18003 -119140,Cc1nc(SCc2ccccc2)c2oc3ccccc3c2n1,0,0.747431,723 -119169,CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c3c2CC1(C)C,1,0.91293436,85 -119192,C/C(=N\NC1=NCCN1)c1ccc(N)c([N+](=O)[O-])c1,0,0.40736032,5433 -119197,CN(C)C(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.10744834,20657 -119219,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.1412557,18252 -119226,C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1,0,0.17904836,15471 -119239,CCOCCn1c(SC(C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.07345889,22533 -119269,COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.89494425,119 -119284,COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O,0,0.6478638,1568 -119311,Cc1ccc(C2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)o1,0,0.1807078,15345 -119323,COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-],0,0.6183993,1868 -119326,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1,0,0.5471498,2818 -119331,Cc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1,0,0.2646377,10375 -119336,CCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1,0,0.17051603,16093 -119340,Nc1nc(NCc2ccco2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.5763918,2374 -119366,C=CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.7079181,1037 -119368,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.17228885,15965 -119369,Cc1ccccc1Oc1nc(-c2ccccn2)nc2ccccc12,0,0.7800385,548 -119404,CCOCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.9593603,7 -119409,Cn1nc(-c2ccc(C(=O)NCCO)cc2)c2ccccc2c1=O,0,0.21429805,13092 -119416,COc1ccc(CC2(C)OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1,0,0.3573546,6810 -119419,COc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1,0,0.60971653,1967 -119428,CCc1ccccc1N1CN(Cc2ccco2)CNC1=S,0,0.28470716,9468 -119439,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.3215052,8012 -119458,CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(N)=O)CO1,0,0.26022002,10574 -119493,O=C(N/N=C/c1ccccn1)c1c[nH]c2ccccc12,0,0.41157603,5343 -119498,COc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.6915413,1176 -119522,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1,0,0.28287357,9552 -119541,C[C@@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O,0,0.43191996,4887 -119559,CCOc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1,0,0.66735935,1394 -119569,CCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1,0,0.8540581,232 -119588,C=C(C)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.435609,4808 -119593,CN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.4909428,3703 -119611,Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCC2CCCO2)n1,0,0.37733567,6228 -119616,COc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1,0,0.1131951,20298 -119636,C=CCn1c(O)c(C(CC)=Nc2ccc(N(C)C)cc2)c(=O)[nH]c1=O,0,0.23460019,11871 -119661,Cc1cccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc12,0,0.5893646,2181 -119672,Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(F)cc3)nc21,0,0.49522784,3631 -119709,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccccc1C(=O)O,0,0.26688078,10253 -119720,CC(C)c1nc(Cl)c(C#N)c2c1CCC2,0,0.6524446,1534 -119732,COc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.22622281,12357 -119745,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)C,0,0.4151654,5259 -119752,CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccc(OC)cc1,0,0.51168644,3353 -119775,COc1cc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc(OC)c1OC,0,0.23098184,12068 -119790,Cc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1,0,0.7020511,1086 -119797,CCn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21,0,0.34624434,7160 -119798,COC(=O)[C@H](CC(C)C)NC(=O)NCCC1=CCCCC1,0,0.13183782,18946 -119799,Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3,0,0.5323182,3028 -119807,COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1,0,0.4622695,4260 -119814,Cn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2Cl)c2ccccc21,0,0.51092845,3363 -119821,CCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.15284012,17372 -119826,Cc1ccc(C2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1,0,0.54257184,2896 -119828,CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.81487757,386 -119837,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1,0,0.80731076,420 -119859,O=C(O)c1cncc(Br)c1,0,0.13003613,19078 -119861,Nc1cc(-c2ccccc2)ccc1O,0,0.52417517,3152 -119867,Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C,0,0.30172676,8733 -119878,COc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)O)c2c1,0,0.62289,1806 -119881,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.14818324,17714 -119892,Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1,0,0.42902085,4949 -119893,c1ccc(Nc2ccccn2)nc1,0,0.23658891,11778 -119904,CCCCN1CCNC1=S,0,0.2247601,12443 -119953,CCCCSc1ncnc2[nH]ncc12,0,0.27588096,9862 -119954,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,0,0.6410623,1629 -119966,Oc1ccc(-c2nc3ccccc3s2)c(O)c1,0,0.71548814,975 -119991,CCOC(=O)NC1c2ccccc2Oc2ccccc21,0,0.35145563,6988 -120011,CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,0.796957,463 -120033,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,0,0.74356246,744 -120035,NC(N)=Nc1nc2ccccc2o1,0,0.26522595,10338 -120042,O=C(Nc1ccccc1)Nc1ccccn1,0,0.24230212,11471 -120045,COc1ccc(CN2CCOC2=O)cc1OC,0,0.16558759,16448 -120049,CC(C)Oc1ccc(C(=O)O)cc1,0,0.14557108,17896 -120073,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,0,0.39612547,5727 -120080,O=[As](O)(c1ccccc1)c1ccc(O)cc1,0,0.40555808,5477 -120083,O=C(O)c1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.18615612,14925 -120086,Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)nc21,1,0.84239745,283 -120096,Cc1ccc(NC(=O)C(C)S)cc1,0,0.14299525,18095 -120109,Clc1ccccc1-c1nc2ccccc2[nH]1,0,0.5062458,3432 -120131,COc1ccc2c(C)cc(C)nc2n1,0,0.3642015,6599 -120141,COc1ccccc1/C=N/Nc1cc(C)nc(N2CCOCC2)n1,0,0.46522015,4203 -120166,Cc1c(CCN)ccc2c1[nH]c1ccccc12,0,0.4675696,4148 -120198,OCC1OC(n2cnc3ccccc32)CC1O,0,0.3266456,7826 -120205,c1ccc(C2NCCc3[nH]cnc32)cc1,0,0.19994068,14024 -120206,COc1cccc(-c2nnc(N)o2)c1,0,0.16376002,16586 -120208,CCOC(=O)c1c(NC(=S)NC)sc2c1CCCC2,0,0.4264124,4996 -120225,CCCCOc1ccc(OC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.57836705,2347 -120244,COc1cccc(NC(=S)Nc2ccc(O)cc2)c1,0,0.3984164,5661 -120258,Cc1ccc(C)c(C(=O)CCC(=O)O)c1,0,0.19270524,14486 -120290,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1,0,0.19808172,14136 -120297,COc1ccc(/C(C#N)=C/c2ccccn2)cc1,0,0.69786054,1120 -120311,CCOc1ccccc1/C=C(/C#N)C(N)=O,0,0.46074077,4291 -120324,CCNc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,0,0.8302689,317 -120326,O=C(O)CSc1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.2832352,9527 -120333,CCOc1nsc(OCC)n1,0,0.2148345,13058 -120347,COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC,0,0.21860105,12819 -120379,COc1ccccc1N1C(=O)CC(Sc2ccccc2N)C1=O,0,0.332091,7641 -120391,CC#CC#Cc1cccc(=O)o1,1,0.19851193,14110 -120400,CN(C(=O)c1ccncc1)c1ccccc1,0,0.16393532,16571 -120402,CN1CCN(c2nc(N)cc(=O)[nH]2)CC1,0,0.17295733,15925 -120409,Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1,0,0.18919864,14715 -120423,Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N,0,0.4682362,4136 -120434,N#C/C(=C\c1ccc[nH]1)C(=O)c1ccccc1,0,0.6677753,1388 -120467,CCOC(=O)Nc1csnn1,0,0.13287964,18888 -120493,O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccc(Cl)c2cccnc12,0,0.73072135,846 -120494,Cc1cc(C)n2c(C)nnc2c1,0,0.14678997,17812 -120545,CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1,0,0.4833304,3841 -120553,O=C(NCc1ccco1)Nc1ccc([N+](=O)[O-])cc1,0,0.20419405,13738 -120555,Cc1nc2cccnc2nc1C,0,0.2433599,11416 -120557,c1ccc2c(c1)cnc1ccccc12,0,0.35331786,6915 -120560,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0,0.6986377,1112 -120584,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,0,0.58282727,2279 -120605,CCCCCC(=O)N1CCCC1,0,0.1075775,20649 -120613,O=[N+]([O-])c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,0,0.6419066,1622 -120617,c1csc(-c2ccn[nH]2)c1,0,0.21151413,13266 -120623,C#CCSc1n[nH]c(-c2ccco2)n1,0,0.16989888,16133 -120631,CCOP(=O)(OCC)/C(C#N)=C/c1ccc(Br)cc1,0,0.5763505,2375 -120648,CCOP(=O)(OCC)Oc1cc(C)c(N(C)C)c(C)c1,0,0.34565392,7177 -120659,c1ccc(Sc2ncccn2)nc1,0,0.26650158,10267 -120664,Nc1ccc(C(=O)c2cccs2)cn1,0,0.2252199,12418 -120673,CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,0,0.37820235,6194 -120684,CCCCC(=O)N(CCC)CCC,0,0.15064578,17536 -120689,NC(=O)NC(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.40503764,5490 -120695,COC(=O)[C@@H](NC(=O)NC1CCCCC1C)C(C)C,0,0.09548693,21392 -120696,Cc1cc(C)nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1,0,0.6269246,1765 -120698,CCOC(=O)C1(C)C=C(Nc2ccc(NC(C)=O)cc2)C(=O)N1c1ccc(NC(C)=O)cc1,0,0.16845682,16239 -120714,C=CCc1c(C)nc2c(C)cccc2c1SC(=N)N,0,0.62796444,1755 -120736,Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1,0,0.26322684,10439 -120739,COc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c(OC)c1,0,0.5403128,2927 -120743,CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.46720114,4157 -120744,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.44164172,4683 -120772,CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1,0,0.14575078,17887 -120777,Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-],0,0.45559153,4396 -120780,COc1cc(C(=O)Nc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.3481033,7095 -120793,Cc1ccc(N2CC(=O)N(c3ccc(C)cc3)CC2=O)cc1,0,0.23315507,11934 -120798,CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.40909898,5397 -120801,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(C)o1,0,0.20823184,13472 -120806,O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.216209,12973 -120811,Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.40622422,5462 -120836,COc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.30303192,8681 -120879,COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.8271187,332 -120882,COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1,0,0.22083865,12657 -120888,COc1ccc(OC)c(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)c1,0,0.37389386,6325 -120896,O=C1c2ccccc2C(=O)N1c1ncn[nH]1,0,0.2205671,12672 -120915,Cc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.13824055,18469 -120917,COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.2118059,13247 -120921,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/N1CCOCC1,0,0.28621107,9398 -120941,Cn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1,0,0.11249987,20343 -120954,CCOP(=O)(OCC)C(NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl,0,0.26171792,10513 -120955,Cc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S,0,0.42053473,5131 -120959,O=C(O)CNc1ccc([As](=O)(O)O)cc1,0,0.12234832,19638 -120965,CC(/C=N/NC(=O)c1cnccn1)=C\c1ccco1,0,0.42943165,4939 -120975,CCOC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O,0,0.39800093,5676 -120978,COc1ccc(-n2c(O)c(C(C)=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1,0,0.23978183,11623 -121024,COc1c(/C=N/NC(=O)c2ccncc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.21566139,13006 -121037,O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.17873739,15497 -121044,CCCc1nc2oc3c(NCCCN(C)C)ncnc3c2c2c1CCCC2,1,0.60560423,2013 -121056,CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)NC1=O)OCO2,0,0.35538906,6850 -121083,S=c1nc[nH]c2c1ncn2C1CCCC1,0,0.2654803,10321 -121085,Nc1n[nH]c(CO)n1,0,0.20028594,14004 -121121,CCOc1ccc(C)cc1CN(CCCl)CCCl,0,0.4715754,4069 -121125,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,1,0.7709306,585 -121160,O=C(O)c1[nH]c(=O)[nH]c(=O)c1F,0,0.06696348,22784 -121174,CCCCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=S)[nH]c1=O,0,0.26950344,10145 -121195,C=CCn1c(O)c(/C(C)=N/N2CCCCCC2)c(=O)[nH]c1=O,0,0.07998533,22241 -121214,C=CCn1c(O)c(/C(C)=N/N2CCN(C)CC2)c(=O)[nH]c1=O,0,0.06867407,22727 -121217,CC(C)(C)OC(=O)NCCc1nnc(SCc2cccc(Cl)c2)o1,0,0.17286962,15932 -121225,COc1ccc(-c2cc(=O)oc(-c3cccc(C)c3)n2)cc1,0,0.65427184,1518 -121236,CCOC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1,0,0.07505042,22461 -121254,COc1ccc(Cn2cnc3c4cc(F)ccc4n(C)c3c2=O)cc1,0,0.5177366,3257 -121273,Cc1ccc(C2=NOC3(CC(=O)N(c4ccccc4)C3=O)C2)cc1,0,0.2795661,9687 -121277,CC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21,0,0.17998919,15403 -121280,Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1,0,0.7297122,861 -121295,CCC(=NCC1CCCO1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.17593573,15709 -121297,CCCCCCC(=O)N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.3461713,7162 -121306,O=C(NN1C(=O)C2C3C=CC([C@H]4CC34)[C@@H]2C1=O)c1ccc(Br)cc1,0,0.207681,13510 -121312,COc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.25612375,10754 -121315,Cc1ccc(/C=N/NC(=O)C(O)c2ccccc2)o1,0,0.32369533,7926 -121325,CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O,0,0.46366328,4237 -121339,Cc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1,1,0.925982,60 -121349,COC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.34047502,7355 -121365,O=C1CS/C(=N/N=C/c2cccs2)N1Cc1ccc(F)cc1,0,0.58161443,2301 -121371,O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/N1CCOCC1,0,0.22654726,12326 -121399,CC(C)(C)Nc1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.28662825,9373 -121402,NNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1,0,0.330817,7679 -121409,CC(=O)Nc1cc(NC(C)=O)ncn1,0,0.14892374,17658 -121429,COC(=O)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.49690163,3611 -121441,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccccc2F)o1,0,0.57689965,2366 -121445,COc1cccc(NC(=O)C(=O)NCCc2ccc(F)cc2)c1,0,0.22966038,12151 -121457,CCc1ccc(N2C(=O)C3C(C2=O)N2CCCN2C3c2ccccc2)cc1,0,0.33025742,7698 -121464,Cn1c(=O)c2ncn(CC(=O)O)c2n(C)c1=O,0,0.10472836,20810 -121511,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,0,0.32131496,8024 -121514,O=C(CCl)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.32323802,7948 -121519,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1,0,0.45341077,4450 -121522,CCCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.34240037,7288 -121532,Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cn1,1,0.71049917,1018 -121545,Cc1cccc(NCC(=O)N/N=C\c2ccc[nH]2)c1,0,0.21749328,12886 -121556,CC(=O)NS(=O)(=O)c1ccc2sc(C)nc2c1,0,0.072899915,22549 -121575,O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09580659,21370 -121588,CCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(CC)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O,0,0.21071398,13317 -121602,CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C,0,0.5475756,2811 -121624,Cc1cccc(OCC(=O)N/N=C/c2cccn2C)c1,0,0.2586211,10650 -121649,COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC,0,0.47024125,4088 -121714,Cc1ccc(OCc2ccc(C(=O)NN)o2)cc1C,0,0.45640028,4373 -121740,Cc1[nH]c2ccccc2c1/C=N/NC(N)=S,0,0.4567937,4363 -121748,Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1Cl,0,0.27226034,10035 -121774,O=C(NNC(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1,0,0.273084,10000 -121780,C[N+](C)(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.13571472,18661 -121800,COc1cccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c1,0,0.22683278,12312 -121824,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(F)cc2)S1,0,0.30361027,8650 -121836,COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1,0,0.42856544,4962 -121847,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,0,0.11823319,19931 -121852,O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/N1CCOCC1,0,0.18495445,15015 -121854,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.58022,2325 -121863,C=CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.29208434,9141 -121872,COc1ccc(CN2C(=O)C(C)S/C2=N/N=C/c2ccco2)cc1,0,0.3653029,6564 -121898,CCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1,0,0.31639713,8189 -121899,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccs1,0,0.20414607,13742 -121933,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OC)cc1,0,0.13566256,18669 -121934,COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc1,0,0.17650543,15673 -121953,CNC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16367804,16590 -121960,Cc1cccc(C)c1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.21637827,12962 -121961,Cc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.23520756,11840 -121962,O=C(O)Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1,0,0.41285324,5310 -121993,O=c1[nH]cc(-c2ccccc2)c(=O)[nH]1,0,0.23482764,11858 -122005,COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc(O)cc2=O)cc1,0,0.4117569,5340 -122008,Cc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCN1CCOCC1,0,0.5498002,2785 -122010,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0.1963164,14237 -122022,CCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1,0,0.30086148,8766 -122026,Nn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1,0,0.18804719,14794 -122033,COc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.1654486,16456 -122037,C/C(=N\NC(=O)CCc1c(C)n[nH]c1C)c1ccc([N+](=O)[O-])cc1,0,0.14332658,18074 -122042,CCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O,0,0.23606236,11806 -122044,CCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.14159027,18223 -122050,CN(C)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.11594894,20100 -122076,Cc1nc(SCc2cccc(F)c2)c2oc3ccccc3c2n1,0,0.8114378,401 -122077,Cc1ccc(-n2c(O)c(C=NCc3ccccn3)c(=O)[nH]c2=S)cc1,0,0.24240197,11462 -122150,CC(C)CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.13205782,18932 -122153,CC1(C)Cc2nc3sc4c(SCC(=O)O)ncnc4c3cc2CO1,0,0.68525004,1230 -122168,COc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc1Br,0,0.27913493,9706 -122183,CCCCn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.2745376,9932 -122202,C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1,0,0.18838367,14771 -122208,Cc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1,0,0.4462826,4604 -122246,COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)c(C)c3)cc2c1,0,0.39092872,5849 -122248,CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)O,0,0.13334927,18849 -122262,NC(=O)CCC(NC(=S)Nc1ccccc1)C(=O)O,0,0.13142091,18975 -122268,O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.28347924,9521 -122285,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCO)ccc3OCC)nc12,0,0.15155795,17453 -122304,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,0,0.13175797,18953 -122310,CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1,1,0.7645428,621 -122316,CSc1cccc(NC(=O)Nc2nc3c(C)cccc3s2)c1,0,0.76293737,632 -122328,C(=N/Nc1nncc2ccccc12)\c1ccccc1,0,0.50647897,3426 -122331,Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1,0,0.30713975,8505 -122337,CC(C)Oc1ccc(C(CC(=O)O)c2ccc(F)cc2)cc1,0,0.3893276,5895 -122365,CCCC(=O)c1cc(CP(=O)(OCC)OCC)oc1C,0,0.26991618,10133 -122376,COc1cccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(C)cc3)S2)c1,0,0.2322751,11985 -122395,CCN1CCN(C(c2ccccc2)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1,0,0.3537839,6903 -122405,O=C(c1ccco1)N1CCN(C(c2ccccc2)c2nnnn2Cc2cccs2)CC1,0,0.18362515,15127 -122418,COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.2974533,8919 -122422,COc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1,0,0.52274257,3176 -122440,CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1,0,0.33732152,7452 -122452,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.28578222,9413 -122461,CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1,0,0.21890225,12790 -122465,COc1ccc2nc(NC(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)sc2c1,0,0.66506064,1413 -122478,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.26202944,10494 -122489,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1,0,0.08482146,21977 -122499,Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1,1,0.53010756,3070 -122523,CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1,0,0.16996543,16128 -122527,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.23758814,11720 -122545,CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.20902415,13422 -122560,COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1,0,0.399619,5632 -122569,CC(=O)c1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.085810244,21919 -122578,CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1,0,0.41494042,5265 -122581,CCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3,0,0.24553958,11290 -122590,O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.10816391,20612 -122591,COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O,0,0.21286748,13178 -122594,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2OC)cc1,0,0.15430708,17267 -122600,CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.0702004,22675 -122609,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)c1OC,0,0.19615625,14251 -122616,O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1,0,0.16794395,16282 -122617,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1,0,0.11543942,20136 -122624,CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15572552,17173 -122625,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1,0,0.14084114,18284 -122638,CCOC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.106035985,20734 -122659,CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1,0,0.15536664,17192 -122679,COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.27769276,9765 -122688,Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.15955418,16893 -122689,Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.22380234,12494 -122695,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1,0,0.41525945,5256 -122696,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3cccs3)n2)cc1OC,0,0.105153926,20773 -122705,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.14274979,18117 -122712,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1,0,0.23086609,12075 -122790,CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14551534,17907 -122818,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)c(OC)c2)cc1,0,0.051634807,23192 -122831,COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1,0,0.67601126,1316 -122851,Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.29828733,8882 -122856,Cc1cc(OCC(O)CN2CCN(CCO)CC2)ccc1C(C)C,0,0.24151082,11520 -122875,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C2(C(=O)NC3CCCCC3)CCCC2)no1,0,0.14822245,17711 -122878,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.06355011,22882 -122911,COCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.5566969,2680 -122934,COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.25828192,10661 -122950,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1,0,0.3799394,6145 -122999,Cc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.3796801,6154 -123008,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.26189747,10502 -123024,COC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(OC)cc1,0,0.1455833,17895 -123027,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1,0,0.28654447,9379 -123030,CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.16702347,16365 -123063,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.14542535,17920 -123070,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NCc2ccco2)C(C)C)cc1,0,0.22180797,12603 -123073,CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.44833702,4559 -123075,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C,0,0.27748924,9773 -123081,COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0863682,21895 -123086,Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2ccncc2)C2=C(CCCC2=O)N3)cc1,0,0.52692825,3107 -123092,CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1,0,0.12415878,19494 -123105,COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.35077134,7005 -123124,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1,0,0.3615785,6683 -123158,COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.29557732,8990 -123175,O=c1cccc2n1CC1CC2CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.41440114,5274 -123181,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.09350653,21507 -123200,CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OCC)s1,0,0.17409089,15836 -123208,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1,0,0.3414017,7320 -123222,COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09914261,21158 -123224,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1,0,0.6163294,1890 -123231,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1,0,0.246851,11235 -123236,COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1,0,0.35456544,6879 -123240,O=C(NC1CCCCC1)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.4396626,4722 -123267,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21,0,0.21804278,12848 -123272,Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12,0,0.26639584,10271 -123278,CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.15289931,17369 -123285,CC(O)c1cc2c(cc1NC(=O)c1cnn3c1NC(c1ccco1)CC3C(F)(F)F)OCO2,0,0.24926308,11089 -123293,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1,0,0.23222153,11990 -123315,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)n1,1,0.73054624,850 -123321,COCCn1nnnc1C(c1ccc(O)c(OC)c1)N1CCc2ccccc2C1,0,0.36420044,6600 -123322,Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1,0,0.56684303,2522 -123325,CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC,0,0.16765304,16304 -123327,COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)c1,0,0.29273674,9112 -123341,CC1CCc2sc3c(c2C1)c1ncnn1c(=O)n3CC(=O)c1ccc(Br)cc1,0,0.4720412,4060 -123354,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.32138848,8021 -123360,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1,0,0.12101577,19732 -123384,CNC(=O)C1C2C=CC3(O2)C1C(=O)N(CCOC)C3C(=O)NCc1ccc(OC)cc1,0,0.12903474,19166 -123407,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(Br)cc3)cc2c1,0,0.6333595,1698 -123414,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1,0,0.14028105,18327 -123445,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC,0,0.2907781,9196 -123484,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.132828,18892 -123490,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC,0,0.045650892,23279 -123509,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1,0,0.63989836,1644 -123526,CC(=O)Nc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.1818981,15263 -123571,Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.10548644,20760 -123593,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12,0,0.46642473,4176 -123605,Cc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1C,0,0.12159498,19694 -123630,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1,0,0.82151043,358 -123644,COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1,0,0.3798665,6148 -123652,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1,0,0.1734393,15882 -123668,COc1ccc(NC(=O)c2cccc(NC(=O)C3C4CC5OC(=O)C3C5C4)c2)c(OC)c1,0,0.23618226,11801 -123669,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C,0,0.3545366,6881 -123676,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1,0,0.19488858,14329 -123678,CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)c1,0,0.29243526,9123 -123691,CC(C)N(C(=O)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc21)C(C)C,0,0.16863725,16225 -123712,COc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1,0,0.16123198,16780 -123713,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O,0,0.42499444,5022 -123725,Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cnccn3)c3nnnn3c2cc1C,0,0.47968644,3910 -123727,COc1ccc(CN2C(=O)CN=C2Nc2ccc(C)cc2C)cc1,0,0.34716427,7131 -123731,COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.20039709,13996 -123734,CCCCCCC(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.1621065,16712 -123775,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)cc(C)c1,0,0.47254068,4049 -123780,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.14917774,17644 -123800,Cc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCCC(=O)Nc2cc(C)on2)cc1,0,0.097237885,21294 -123814,Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.27890733,9718 -123816,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O,0,0.14271827,18122 -123822,Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(=O)[nH]c12,0,0.51637465,3288 -123847,Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1,0,0.15274765,17382 -123848,CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.4238533,5059 -123857,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1O,0,0.5861539,2231 -123861,O=C(O)C1(c2ccccc2)CC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.41827962,5183 -123870,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.2888102,9279 -123875,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCCCC3)nc3ccccn3c2=O)cc1,0,0.55707306,2675 -123889,CC(=O)n1c(C=Nc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.72296053,911 -123898,CCCCCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.11584012,20107 -123899,CCOC(=O)c1ccc(N=C2SC(C(=O)NC)CC(=O)N2CCc2ccccc2)cc1,0,0.2605668,10561 -123905,CCOc1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1,0,0.6278333,1757 -123916,Cc1nn(-c2ccccc2)c(C)c1C=O,0,0.37325993,6344 -123923,CCN1CCC2(CC1)Oc1c(OC)cccc1C1CC(c3cccnc3)=NN12,0,0.42997563,4927 -123958,CCOC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.32915953,7745 -123990,N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.60792303,1990 -124007,CN(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.14285514,18107 -124011,O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.4450494,4617 -124033,CCSc1nc(NCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3,0,0.6518865,1538 -124045,CC(C)CNc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.41897312,5166 -124053,CCOC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1,0,0.29612523,8967 -124090,CC(O)CNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3,0,0.6881955,1204 -124095,COCCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,0,0.6769938,1304 -124104,COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.09888951,21182 -124141,COc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)cc1,0,0.172587,15949 -124225,COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1,0,0.14899473,17651 -124240,O=C(O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.111106895,20433 -124250,Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.24551411,11296 -124257,O=C(COC(=O)c1ccccc1O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.2047915,13699 -124258,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2)c1C,0,0.28185055,9597 -124273,NS(=O)(=O)c1cccc(-n2cnnn2)c1,0,0.18053104,15362 -124278,Cc1ccsc1C(=O)Nc1nc2ccccc2[nH]1,0,0.49713463,3608 -124279,NC(=O)c1ccsc1NC(=O)COC(=O)CCOc1ccccc1,0,0.052064825,23181 -124281,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(C)c1O,0,0.11650992,20051 -124283,O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl,0,0.40739024,5432 -124285,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CCCO1,0,0.07421181,22498 -124313,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1,0,0.052588977,23171 -124354,Oc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1,0,0.5442056,2869 -124362,O=C(O)/C=C/C(=O)Nc1ccc(O)cc1,0,0.2288299,12193 -124374,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccccc1Cl,0,0.2355093,11824 -124378,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OC,0,0.33067557,7686 -124381,NC1=NC[C@H](Cc2ccc(O)cc2)N1CC1CCCCC1,0,0.21129894,13280 -124414,NC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.20317242,13814 -124423,COc1cc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc(OC)c1O,0,0.91476667,82 -124428,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.067290746,22774 -124432,CC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NC(N)=O,0,0.18431917,15070 -124433,Cc1ccc(C(=O)O)cc1NC(=O)CSc1ncnc2sc3c(c12)CCC3,0,0.51329523,3330 -124443,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.4534371,4449 -124455,CN(C)S(=O)(=O)c1cccc(NC(=O)CNCc2ccccn2)c1,0,0.09052475,21676 -124458,Cn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.14227687,18161 -124460,NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1Cl,0,0.07927824,22270 -124461,O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.22113152,12637 -124470,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.24006337,11605 -124476,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1F,0,0.11376682,20245 -124530,COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc21,0,0.11752446,19994 -124540,CCc1cc2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)ncnc2s1,0,0.15520668,17205 -124549,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(O)cc1O,0,0.7653406,615 -124552,Cc1sc2ncnc(OCC(=O)NC3CCS(=O)(=O)C3)c2c1C,0,0.14272527,18121 -124555,Cc1ccccc1C(=O)Nc1nc(-c2cccnc2)cs1,0,0.339731,7381 -124566,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(N2CCOCC2)cc1,0,0.19618295,14248 -124587,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.43796042,4756 -124604,COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.24580026,11273 -124607,CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)cc1,0,0.37976864,6151 -124622,COCCCn1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C,0,0.1288588,19177 -124631,COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1,0,0.71946514,936 -124650,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC3CS(=O)(=O)CC3O)c2c1,0,0.27923435,9701 -124660,c1csc(-c2nnc(COc3ncnc4sccc34)o2)c1,0,0.33269975,7619 -124664,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.05645629,23085 -124670,O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1,0,0.48009336,3904 -124683,O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCOCC1,0,0.45611197,4379 -124708,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.2136629,13133 -124712,O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1,0,0.531682,3042 -124721,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12,0,0.56084543,2611 -124740,O=C(O)c1cc(N/N=C/c2cccnc2)ccc1Cl,0,0.4840383,3831 -124746,O=C(COC(=O)c1ccc[nH]c1=O)NCCc1ccc(Cl)cc1Cl,0,0.07119815,22628 -124750,Cc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.32089674,8039 -124769,Cc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.27085608,10096 -124773,CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC,0,0.40462106,5501 -124790,COc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.65989304,1460 -124808,CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)cc1,0,0.15373285,17302 -124849,NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.08211333,22119 -124874,COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1,0,0.33607808,7493 -124887,COC(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.12742016,19275 -124913,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2F)CC1,0,0.12880428,19183 -124919,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.18523967,14996 -124927,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12,0,0.16531128,16467 -124933,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.6094147,1974 -124951,COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.5684189,2492 -124953,CC(C)On1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.114169315,20217 -124975,COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(OC)c1,0,0.8649943,198 -124984,Nc1nnc(CC(=O)Nc2ccccc2)s1,0,0.13032475,19057 -125022,Cc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,0,0.30259764,8699 -125024,Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccco2)cc1,0,0.5588231,2649 -125031,CCCOc1ncnc2c1[nH]c1ccc(OC)cc12,0,0.49493608,3639 -125038,Cc1ccc(C)c(NNC(=O)C(=O)NNc2cc(C)ccc2C)c1,0,0.57375365,2415 -125071,C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O,0,0.5395494,2936 -125076,COc1cccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1O,0,0.37785852,6206 -125085,Cn1cccc1/C=C1\SC(=Nc2ccc(O)cc2)NC1=O,1,0.8058427,427 -125098,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OCC(=O)O)c(Cl)c1,0,0.7016404,1091 -125123,CN1C(=O)N(C)C2C1NC(=O)N2/N=C/c1ccccc1,0,0.14140177,18241 -125130,Cn1cccc1/C=C1\SC(=Nc2cccc(O)c2)NC1=O,1,0.807507,416 -125132,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O,1,0.28973535,9237 -125145,COc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1,0,0.72055393,927 -125179,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1,0,0.4942968,3651 -125182,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2N)cc1,0,0.1177574,19968 -125201,COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCCCC1,0,0.55553097,2702 -125213,NS(=O)(=O)c1ccc(NC(=O)C(=O)NCCC(=O)O)cc1,0,0.11724891,20007 -125233,NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21,0,0.5454486,2853 -125235,C[C@@H](C(=O)NCCCCCC(=O)O)n1nnc2ccccc2c1=O,0,0.05618982,23093 -125247,O=C1CCCc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2O,1,0.4526684,4466 -125249,O=C1NCC(O)=C1C=Nc1ccccc1O,0,0.46978253,4099 -125264,O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3c(c2)OCO3)c1,0,0.56771636,2507 -125293,CN(N)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.2662916,10280 -125304,COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1CCCCC1,0,0.63686275,1669 -125312,CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(C)cc1,0,0.14886802,17666 -125316,Nc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-],0,0.3833797,6038 -125324,O=C1OCCN/C1=C\C(=O)c1ccccc1,0,0.28632873,9390 -125357,NS(=O)(=O)c1ccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.20084403,13964 -125365,Cn1c(=O)c(N)c2c3c(c(Br)ccc31)C(=O)c1ccccc1-2,0,0.6998486,1102 -125370,O=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccccc1,0,0.36703104,6514 -125377,O=C(O)c1ccc(N2C(=O)CC(SC(=NCc3ccc4c(c3)OCO4)Nc3ccccc3)C2=O)cc1,0,0.33501706,7533 -125384,Cc1cccc(OCc2nnc(SCC(=O)Nc3nccs3)o2)c1,0,0.16507399,16485 -125392,N/C(=N\c1nc2ccccc2o1)NC(=O)c1cccc(Cl)c1,0,0.39136302,5837 -125393,CSc1nc(N)cc(=O)[nH]1,0,0.17062224,16079 -125398,Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)cc1C,0,0.4866015,3791 -125413,CC(=NCCCO)c1c(O)[nH]c(=O)[nH]c1=O,0,0.1667293,16382 -125415,O=C(/C=C\c1ccco1)NC(=S)Nc1ccccc1O,0,0.57852495,2346 -125443,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1F,0,0.2164842,12953 -125451,NC(=O)N/N=C/c1coc2ccc3ccccc3c2c1=O,0,0.46743378,4151 -125464,NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.16246727,16689 -125480,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1cccc(O)c1,0,0.85730845,222 -125485,Cn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.16870484,16219 -125488,Cc1cc(C(=O)N/N=C/c2cccnc2)n[nH]1,0,0.23890533,11660 -125490,CSc1nnc(-c2ccc(NC(N)=S)cc2)o1,0,0.16698992,16367 -125494,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)C(=O)NCCO,0,0.104761705,20808 -125495,O=C(N/N=C\c1cc(Br)c(Br)o1)C1COc2ccccc2O1,0,0.5749605,2396 -125558,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1,0,0.20959866,13378 -125564,O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.28698808,9364 -125566,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](N)Cc1ccccc1,0,0.2722974,10032 -125567,COc1cc(/C=C2/SC(=Nc3ccc(O)cc3)NC2=O)ccc1O,1,0.89208186,130 -125586,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.61084,1960 -125601,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])n(C)c1=O,0,0.3701465,6438 -125606,C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccco1,0,0.13889156,18415 -125621,COc1ccc(C2(C#N)CCC(=O)N2c2ccccc2)cc1,0,0.27591744,9859 -125635,COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O,0,0.4194474,5156 -125660,Nc1nc(NCc2ccco2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.5938197,2142 -125666,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2,0,0.5860535,2234 -125690,O=C(N/N=C/c1cccc(O)c1)c1ccccc1O,0,0.4414632,4687 -125736,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1,0,0.05358462,23144 -125739,COc1cc(/C=N/NC(=O)NC2CCCCC2)cc(OC)c1O,0,0.3736368,6335 -125743,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)C1,0,0.051733702,23187 -125753,O=C(CSc1nnnn1-c1ccccc1)c1ccc(O)cc1O,0,0.35284525,6935 -125756,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O,0,0.28192833,9590 -125768,CN(c1ccc(OCC(=O)NC2=NCCS2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.12447803,19466 -125794,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.2798077,9677 -125839,O=C(CSc1ccccc1C(=O)O)NC1CCCCCC1,0,0.07454035,22487 -125844,Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.2752299,9892 -125846,Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.33041787,7693 -125851,COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.20414613,13741 -125853,CC(C)c1ccccc1NC(=O)CC1(CC(=O)O)CCCC1,0,0.10819158,20608 -125867,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccn1)C1CCCCC1,0,0.2039244,13763 -125870,CSCCC(N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O,0,0.23086411,12076 -125900,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.22920045,12178 -125901,CCCCCCOc1ccc(C(=O)O)cc1,0,0.43030888,4918 -125903,CCCOc1ccc(C(=O)O)cc1,0,0.15539725,17189 -125924,COc1cc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc(OC)c1O,0,0.56054187,2622 -125929,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,0,0.126565,19342 -125937,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-],0,0.38883406,5911 -125956,COC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.25894547,10636 -125965,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.07471822,22477 -125970,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1OC,0,0.20918746,13408 -125972,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2F)CC1,0,0.36244738,6657 -125975,Cc1cccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.100749664,21058 -125981,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.4986613,3573 -126000,CCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OCC,0,0.0748171,22473 -126001,CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1,0,0.08135476,22159 -126040,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc(OC)c1,0,0.20736025,13526 -126045,Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.3608475,6702 -126061,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O,0,0.13397996,18790 -126065,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.08097198,22179 -126101,CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.31240642,8326 -126104,COc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC,0,0.27120927,10086 -126109,COc1cccc(-c2nc3n(n2)C(c2cccs2)C(C(=O)Nc2cccnc2)=C(C)N3)c1,0,0.36266172,6649 -126113,CCN(CC)CCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.16705982,16361 -126130,Cc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1,0,0.6587901,1470 -126138,Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.16209258,16715 -126144,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.12527217,19414 -126160,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1,0,0.28712043,9355 -126171,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.33052212,7690 -126173,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(C)cc3)ccc21,0,0.1832815,15158 -126217,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.24103738,11551 -126226,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.11826297,19929 -126248,COc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1,0,0.36451188,6588 -126267,CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.352676,6941 -126278,CC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2,0,0.21782127,12868 -126294,O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.22024688,12698 -126307,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1,1,0.34694368,7138 -126320,COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC,1,0.6762848,1314 -126322,CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1C1CCN(C(=O)OCC)CC1,0,0.3147781,8239 -126342,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)C3(C(=O)OC)CC3)c21,0,0.15417162,17271 -126344,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.1431609,18083 -126349,CCOc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.1779838,15544 -126377,Clc1ccc(C2[C@H]3CN(Cc4ccc(-c5ccccc5)cc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cn1,0,0.67774504,1295 -126387,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.23943713,11635 -126403,c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1,0,0.3722732,6374 -126449,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.13678344,18592 -126460,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,0,0.62515765,1779 -126463,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1,0,0.30876118,8437 -126464,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(Cl)cc1,0,0.32525045,7879 -126477,COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2,0,0.7167783,962 -126510,C[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.30080065,8774 -126520,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.17662618,15658 -126541,Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1,0,0.6597488,1461 -126577,N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O,0,0.5042762,3469 -126598,c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2,0,0.5349493,2991 -126600,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,0,0.50561076,3443 -126604,COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3C(C2)N1C,0,0.6055882,2014 -126623,CC1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12,0,0.3877556,5930 -126668,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1cccc(C#N)c1,0,0.28481126,9461 -126694,C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.1062778,20723 -126740,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C(CO)CO,0,0.45841292,4336 -126771,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NCCBr)C3=N1,0,0.18582277,14952 -126794,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCOC(C)C,0,0.43280566,4865 -126802,C=CCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC,0,0.30041137,8792 -126811,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,0,0.36990783,6444 -126886,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCCCC4)cc1,0,0.24296634,11436 -126905,C=CCn1c(SCC(N)=O)nnc1-c1cnccn1,0,0.079435304,22264 -126955,O=S(=O)(NCc1ccccc1)c1ccc(Br)c2nsnc12,0,0.22423577,12471 -126959,O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(O)cc1,0,0.85126257,250 -126961,CC(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NC(C(=O)O)c1ccccc1,0,0.1331186,18871 -126965,COc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)ccc1O,0,0.58935195,2182 -126968,O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccccc1Cl,0,0.47160405,4068 -126980,O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.08127912,22167 -126991,O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1,0,0.2536031,10882 -126992,O=C(Nc1nnc(COc2ccccc2F)s1)Nc1ccccc1F,0,0.32959834,7726 -126997,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1,0,0.17133051,16019 -127009,O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1,0,0.12053587,19759 -127035,COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.63941145,1648 -127038,COc1ccc(Cn2c(C(C)C)nc3sc4ccccc4c(=O)c3c2=O)cc1,0,0.7003348,1097 -127054,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1,0,0.4691135,4121 -127056,O=C(OCc1cc2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.24672203,11241 -127078,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccs3)SC2=S)cc1,0,0.42058903,5126 -127080,Cc1cccc(N(CC(=O)N/N=C/c2ccccc2C(=O)O)S(C)(=O)=O)c1C,0,0.14423895,18001 -127081,CCCOc1ccc(CCC(=O)N/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.26249993,10478 -127090,NC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.08034988,22216 -127107,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.24459593,11345 -127119,C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1,0,0.1380506,18488 -127138,COc1ccccc1C1C([N+](=O)[O-])=C(N)Oc2c1c(=O)oc1ccccc21,0,0.76639044,613 -127139,Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.472812,4042 -127168,O=C1OC(Nc2ccc(F)c([N+](=O)[O-])c2)c2ccccc21,0,0.46531105,4199 -127179,COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1,0,0.54833597,2802 -127204,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)N3CCCC3)cc2c1,0,0.17967628,15422 -127208,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.134473,18750 -127219,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1,0,0.33669853,7476 -127241,COc1cc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc(OC)c1OC,0,0.44727468,4586 -127259,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc3c(c2)OCO3)cc1,0,0.12131563,19714 -127262,Nc1c(C(=O)[O-])sc2nc3c(cc12)CCCC3,0,0.7266259,886 -127273,NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1,0,0.72506684,900 -127282,C[C@@H]1NC(=O)/C(=C\c2ccccc2Cl)NC1=O,0,0.4610413,4281 -127290,COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.14565489,17893 -127294,COc1ccc(CC(=O)NNC2=Nc3cccc4cccc2c34)cc1,1,0.7814018,540 -127295,CN(C)CCCn1c(N)c(C#N)c2nc3ccccc3nc21,1,0.8290697,323 -127296,Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12,0,0.4914706,3697 -127299,O=C(CCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.0444152,23302 -127306,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.09858295,21206 -127326,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.14034137,18321 -127331,O=C(O)c1ccc(NC2=Nc3cccc4cccc2c34)cc1,0,0.74177104,759 -127334,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.30595735,8558 -127336,CCCCOC(=O)c1ccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)cc1,0,0.5019243,3505 -127363,COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(S(=O)(=O)N=C(N)N)cc1,0,0.21895236,12787 -127364,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccc(O)cc3)sc2=O)c1,0,0.57729095,2361 -127376,Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cccs2)cc1,0,0.47076976,4078 -127385,O=C(N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O)c1ccccc1O,0,0.32061902,8052 -127402,CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1,0,0.34387714,7241 -127406,COc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.47671786,3971 -127410,O=C(Nc1cc(=O)[nH]c2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1,0,0.514679,3311 -127419,CCC(c1ccccc1)c1nnc(NC(=O)c2ccco2)s1,0,0.31355438,8277 -127434,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)s1,0,0.41912788,5164 -127460,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(F)cc3)[nH]c2c1,0,0.4470106,4591 -127485,Cn1c(=O)c([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c2ccccc21,0,0.287438,9339 -127489,Cc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.5793233,2333 -127491,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.64724016,1576 -127495,COc1ccccc1CNC(=O)/C=C/C(=O)O,0,0.052922674,23160 -127509,CC(C)Sc1n[nH]c(=O)n1-c1ccccc1,0,0.16365215,16595 -127515,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1cccnc1,0,0.26507595,10353 -127518,CCCCNC(=O)Nc1nnc(C(C)(C)C)s1,0,0.17692748,15633 -127520,COc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)c(OC)c1,0,0.3960573,5732 -127542,CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.30529413,8580 -127561,O=C(NNc1c(Cl)cccc1Cl)c1cccs1,0,0.35458598,6878 -127568,CCc1ccn2cc(-c3cc(-c4ccccc4)no3)nc2c1,0,0.6326535,1707 -127579,Cc1cn(CCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12,0,0.35371396,6908 -127589,O=C(NNc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl,0,0.6074228,1998 -127596,O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccccc1,0,0.31043157,8389 -127606,Cc1nnsc1-c1nnc(SCC(=O)c2ccccc2)n1C1CC1,0,0.21044679,13331 -127612,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.4090527,5398 -127622,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(F)c1,0,0.32292542,7957 -127632,CNS(=O)(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)O,0,0.2734179,9983 -127658,Cc1nccc(-c2cccc(N/N=C(\C#N)C(=O)c3ccccc3)c2)n1,0,0.5950481,2126 -127670,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccccc1,0,0.5895937,2176 -127685,Cc1ncc(S(=O)(=O)C(C)(C)C)c(N)n1,0,0.28738314,9340 -127698,Cc1cc(C)cc(NC(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.3404482,7357 -127722,Cc1onc(-c2ccccc2)c1NC(=O)N(Cc1ccccc1)C(C)C,0,0.45725325,4354 -127763,COc1ccc(Cl)cc1NC(=O)NCCN1CCNC1=O,0,0.102904655,20920 -127770,O=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1,0,0.24545701,11300 -127777,Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.22676417,12318 -127783,Cc1cc(C(=O)N(CCC#N)Cc2cccs2)no1,0,0.18213628,15238 -127790,CCOC(=O)C1CCN(C(=O)c2sccc2Cl)CC1,0,0.11238075,20357 -127804,CCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N,0,0.6970133,1129 -127813,Cc1ccc(S(C)(=O)=NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1,0,0.43198144,4885 -127816,CSc1nnc(-c2ccc(Br)s2)n1C,0,0.1864466,14902 -127819,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nccc(C(F)(F)F)n2)CC1,0,0.3327256,7618 -127829,Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1,0,0.30167642,8736 -127830,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1,0,0.5547303,2714 -127850,Cc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1,0,0.36254436,6655 -127858,CCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.28474146,9465 -127864,CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12,0,0.10239515,20946 -127884,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C,0,0.3070203,8511 -127889,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl,0,0.58058184,2320 -127900,CCCCNC(=O)O/N=C(\N)CS(=O)(=O)C(C)(C)C,0,0.11246944,20349 -127911,CCNc1ccc([N+](=O)[O-])cc1,0,0.263479,10427 -127933,COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1,0,0.22992638,12128 -127943,COCc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1,0,0.4045633,5504 -127949,CC(=O)Nc1cccc(-n2nnc(SCC(=O)N(C)c3ccccc3)n2)c1,0,0.1249067,19444 -127955,Cc1ccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1C,0,0.27821618,9738 -127983,Cc1nc(C)c(Oc2cccc(C(F)(F)F)c2)c(=O)[nH]1,0,0.4898097,3742 -127987,COc1ccc(OCC(O)CNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.5047736,3458 -127995,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.21928506,12762 -128015,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)O1,0,0.21174136,13250 -128031,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1,0,0.54622257,2835 -128039,O=[N+]([O-])c1sccc1CS(=O)(=O)c1ccccc1,0,0.39736986,5693 -128075,N#CCCN(CCC#N)C(=S)NC1CC2C=CC1C2,0,0.2507138,11030 -128076,O=C1/C(=C/c2cccc(Cl)c2)CSc2sccc21,0,0.7557665,673 -128091,CCCCc1c(C)nc(N2CCCC2)[nH]c1=O,0,0.18454762,15047 -128105,COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cc(Cl)c(Cl)cc1Cl,0,0.4713068,4073 -128106,Clc1ccccc1-c1csc(Nc2cccnc2)n1,0,0.43962482,4723 -128134,N#Cc1c(Nc2ccccc2C(F)(F)F)s[nH]c1=O,1,0.57820785,2349 -128138,Cc1[nH]c(=O)c(C#N)c(C)c1Cl,0,0.42841715,4967 -128142,COc1ccc(C(=O)O/N=C(/c2cccs2)C(C)(C)C)cc1,0,0.25159886,10982 -128159,O=C(NNc1ccc(-c2csnn2)cc1)c1ccccc1C(F)(F)F,0,0.41687664,5216 -128175,CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,1,0.64683235,1578 -128182,Cc1nnsc1C(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1,0,0.15556985,17180 -128202,O=C(NCc1ccc2c(c1)CCO2)Nc1cccc(C(F)(F)F)c1,0,0.33695635,7467 -128215,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(OC)cccc3OC)cc2)cc1C(F)(F)F,1,0.5236619,3158 -128250,Clc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,1,0.72500896,902 -128267,CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.20433757,13724 -128272,COc1ccc(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.094391964,21458 -128279,CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N,0,0.32560351,7860 -128308,Cc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1,0,0.7080361,1035 -128347,N#Cc1ccc(N2CCOCC2)nc1,0,0.101359576,21009 -128350,CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.2824116,9570 -128352,O=C(CCOc1ccc(F)cc1)Nc1nccs1,0,0.1509733,17507 -128359,NC(=S)Nc1ccc(C(F)(F)F)cc1Cl,0,0.26158264,10518 -128383,O=C(CSc1ccccn1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.20150556,13929 -128385,COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2OC)CC1,0,0.4828708,3850 -128393,O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccn1,0,0.57039493,2461 -128398,Clc1cccc(Cl)c1CO/N=C/c1cccs1,0,0.535277,2985 -128413,CC(=O)NNC(=O)c1cc2sccc2s1,0,0.28994414,9228 -128419,CC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.2172424,12908 -128422,O=C(c1ccc(F)cc1F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.1945855,14344 -128438,NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl,0,0.37618938,6258 -128455,COCCCNC(=S)N/N=C/c1ccc2c(c1)OCO2,0,0.22785729,12253 -128462,Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C,0,0.6584674,1474 -128472,OCCNC(=S)NCc1ccccc1,0,0.22237994,12570 -128498,O=C(NNS(=O)(=O)c1ccc(F)cc1F)c1csc(-c2cccnc2)n1,0,0.28128773,9627 -128527,Cc1cccc(NC2=NCCCS2)c1,0,0.18303394,15180 -128529,CN(C)C(=O)Nc1ccccc1,0,0.12636425,19352 -128577,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.26625803,10282 -128609,Cc1ccc(/C=N/N=C2\SCC(=O)N2CC2CC2)cc1,0,0.42960992,4937 -128610,O=C1CS/C(=N\N=C\c2ccccc2Cl)N1CC1CC1,0,0.378879,6180 -128619,CNNC(=S)Nc1ccc(Cl)cc1,0,0.28610563,9402 -128622,Cc1cc(Br)c(OCC(=O)NN)c2c1CCC2,1,0.40664223,5447 -128626,COc1cc(Nc2ncnc(N)n2)cc(OC)c1OC,0,0.32802293,7787 -128646,CN(C)C(=S)Nc1ccc(Br)cc1Cl,0,0.2526443,10925 -128664,CCOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)cc1,1,0.65497786,1509 -128675,CN(C)c1c(F)cc(-c2nn[nH]n2)cc1F,0,0.12699789,19307 -128688,COc1cccc(OC)c1-c1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1,0,0.5866149,2226 -128692,CNC(=S)NNC(=O)CSCc1c(Cl)cccc1Cl,0,0.3104007,8392 -128697,NC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1,0,0.30229697,8714 -128733,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2,0,0.32820743,7779 -128745,CC(O)[C@H]1CN=C(N)N1CCCCC1CCCCC1,0,0.22741593,12279 -128763,O=C1NC[C@H](Cc2ccccc2)N(CC2CCCCC2)C1=O,0,0.1267676,19328 -128783,Cc1ccc2sc(=O)[nH]c2c1,0,0.21794438,12857 -128844,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.13367106,18818 -128882,COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.23743406,11729 -128891,CNc1ccc(Cl)cc1C(N)=O,0,0.18674745,14879 -128894,O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.15804595,17007 -128904,C=CCOc1ccc2c(c1)c(=O)cc(C(=O)O)n2CC,0,0.249396,11085 -128913,CC(C)(C)c1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1,1,0.7178794,953 -128921,O=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F,0,0.4515135,4485 -128922,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.39828196,5669 -128957,CC(=O)Nc1ccc(C)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.28794062,9316 -128977,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(F)cc1,0,0.25527874,10802 -128978,CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.321522,8011 -128997,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1,0,0.53701466,2961 -129008,CCOC(=O)C1=C(Nc2ccc(Cl)cc2)OCC1=O,0,0.37031087,6433 -129050,FC(F)(F)c1cnc(N2CCSCC2)c(Cl)c1,0,0.28793395,9317 -129059,CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1,0,0.3721114,6379 -129070,O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2,0,0.4124838,5323 -129081,Cc1nc(C(F)(F)F)ccc1C(=O)N1CCCCC1,0,0.19155827,14558 -129097,CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(F)cc2)c1,0,0.31411418,8259 -129101,COc1cc(NC(=S)N(C)CCC#N)c(OC)cc1Cl,0,0.22947115,12161 -129103,Cc1cc(C)cc(NC(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1,0,0.318892,8107 -129125,CCOC(=O)NC(=O)c1cn(Nc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.16410555,16563 -129146,Nc1nccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1,0,0.48505875,3820 -129165,Cc1nn(-c2ccccc2)nc1C(=O)NN,0,0.23701416,11749 -129168,CN(NC1OC(=O)c2ccccc21)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.56547385,2544 -129172,O=C(NC(=O)c1ccccc1)Nc1ccc(-c2cnco2)cc1,0,0.2914809,9164 -129178,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCSCC1,0,0.25772208,10689 -129193,Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(F)cc1,0,0.18986367,14659 -129220,NS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.5624876,2584 -129234,COC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1,0,0.36676535,6520 -129263,O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.38074866,6116 -129276,O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.6816962,1259 -129320,CN(C(=O)Nc1ccccc1)n1cnc2ccccc2c1=O,0,0.14695399,17799 -129334,CN(C)c1cc(-c2ccc(C#N)cc2)oc(=O)c1Cl,0,0.41335443,5296 -129339,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(F)c(Cl)c1,0,0.7625637,635 -129352,COc1ccc(-c2cn[nH]c2C)cc1,0,0.34831083,7087 -129356,CC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1,0,0.21085525,13309 -129360,CNc1nnc(-c2ccco2)s1,0,0.2009693,13956 -129364,O=[N+]([O-])c1cccc(-c2ccn[nH]2)c1,0,0.20547462,13658 -129372,COc1cc(C(F)(F)F)nc2c(Br)c(C(C)(C)C)nn12,0,0.5598932,2632 -129374,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc(F)cc1,0,0.061665628,22935 -129379,Cc1nnsc1C(=O)NNc1ccc(Cl)cc1,0,0.2968003,8941 -129413,O=C(NNc1ccc(F)cc1F)c1c(F)cccc1Cl,0,0.4365516,4790 -129418,OC1(c2ccc(Cl)cc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.5510775,2764 -129421,COc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.5864988,2227 -129436,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F,1,0.5836849,2265 -129442,CC(C)(C)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl,0,0.30765226,8483 -129459,COc1ccccc1/C=N/NC(=S)NCc1ccco1,0,0.2674962,10227 -129462,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.20555493,13653 -129466,CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1,0,0.2547069,10829 -129482,COc1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1,0,0.30455846,8611 -129492,COc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1,0,0.29944244,8835 -129510,CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,0,0.084952086,21968 -129517,O=C(Nc1cccc(Cl)c1)OC1CCCCc2cccnc21,0,0.27623686,9845 -129544,O=C(Nc1ccccc1)Nc1csc2ccccc12,0,0.2515598,10985 -129551,CC(C)(C)NC(=S)N/N=C/c1cccnc1,0,0.34166926,7311 -129566,Cc1cc2c(NC(=O)CCCC(=O)O)cccc2nn1,0,0.04497421,23295 -129576,Cc1nnsc1C(=O)N(Cc1ccccc1)C(C)C,0,0.1840858,15093 -129584,COc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1,0,0.6401091,1641 -129625,Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1C,0,0.19071399,14612 -129626,COc1ccc(N=C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.60837007,1986 -129637,Clc1ccc(-c2nnc(C3CC3)o2)cc1,0,0.2687305,10180 -129647,CC(C)(C)c1ccc(N2C(=N)SCC2=O)cc1,0,0.47493684,3998 -129670,Cc1nc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc(C)c2s1,0,0.2815445,9613 -129696,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.78145635,539 -129772,FC(F)(F)c1cnc(COc2ccc(Cl)cc2Cl)c(Cl)c1,0,0.65522176,1505 -129779,OC(CNC1Cc2ccccc2C1)COc1ccc(Cl)cc1,0,0.55917716,2645 -129821,COCC(C)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,0,0.18598033,14937 -129823,C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1,0,0.32285175,7961 -129836,O=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.12193853,19674 -129849,COc1cccc(CC(=O)NNC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.31218973,8336 -129863,C=CCn1c(SC)nnc1-c1ccc2ncccc2c1,0,0.1748003,15781 -129876,Cc1nn(-c2ccc(F)cc2F)c(=O)c2noc(C)c12,0,0.2889196,9274 -129904,CSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1,0,0.14104983,18269 -129906,Cn1nccc1NC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.22029074,12693 -129915,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1,0,0.3378647,7438 -129916,Cc1cc(-c2nnnn2-c2ccc(C(F)(F)F)cc2)no1,0,0.3353341,7517 -129943,CCOc1ccsc1C(=O)OC,0,0.22198112,12594 -129952,CCOC(=O)C1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1,0,0.33977246,7380 -129953,CCOC(=O)C1CCN(c2ncnc3c(C)csc23)CC1,0,0.23871784,11666 -129981,CCOC(=O)C(=CNNc1c(C)csc1C(=O)OC)C(=O)OCC,0,0.4152391,5258 -129995,COC(=O)c1sc(-c2cccs2)cc1N,0,0.3504449,7017 -130010,O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc2c(c1)OCO2,0,0.25555867,10784 -130039,COc1cc2c(cc1OC)C(c1ccccc1N)=NCC2,0,0.54201186,2902 -130044,CC(=O)c1sccc1NC(=O)CC(C)(C)CC(=O)O,0,0.11861302,19894 -130045,COc1ccc(C(=O)CSc2nnc3n2CCCN3C(=O)Nc2ccccc2)cc1,0,0.20866945,13443 -130049,NC(=S)Cc1ccccc1Cl,0,0.22853437,12209 -130052,c1ccc(-c2ncc3ccccn23)cc1,0,0.37697998,6239 -130063,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1,0,0.23071304,12087 -130073,CC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1,0,0.200029,14017 -130103,CC(=O)c1sc(-c2ccccc2)cc1N,0,0.3970784,5700 -130107,N/C(=N\OC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1,0,0.489754,3744 -130126,CCCCCSc1nnc(N)s1,0,0.20033905,14001 -130127,CN1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,0,0.51466626,3312 -130129,COc1ccc(CCN2C(=O)CSC2=Nc2ccc(C)cc2C)cc1OC,0,0.5460625,2837 -130132,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CC1CCCO1,0,0.38323963,6042 -130141,N#CCc1cc2ccc3cccc4ccc(c1)c2c34,0,0.8382072,296 -130150,COC(=O)c1cc(NC(=O)c2cc(-c3ccc(OC)cc3)oc2C(F)(F)F)ccc1N1CCOCC1,0,0.6096762,1971 -130198,Cc1ccc(/C=N/OC(=O)c2c(C)noc2-c2snnc2C)cc1,0,0.5327746,3022 -130261,Cc1cc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1F,0,0.5835849,2269 -130276,CC(C)(C)c1csc(CS(=O)(=O)c2ccccn2)n1,0,0.434252,4837 -130300,O=C(NC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1ccccc1F,0,0.1897542,14672 -130301,Cc1ccc(-n2ncc(C#N)c2N)cc1,0,0.3391226,7405 -130322,COc1cccc(C2C(=O)c3ccccc3C2=O)c1,0,0.48378912,3835 -130341,CCOC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1,0,0.29267114,9116 -130366,C=CCn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.56121194,2603 -130371,COc1cccc(-c2csc(NNC(=O)c3cccs3)n2)c1,0,0.5670232,2516 -130390,CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)no1,0,0.35066035,7009 -130406,Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccccc1,0,0.6270386,1763 -130410,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,0,0.6254099,1777 -130427,Cc1nc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)cs1,0,0.17473496,15787 -130435,CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1,0,0.27619693,9849 -130496,Cc1nc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cs1,0,0.20310786,13821 -130497,COC(=O)c1c(C)nn(-c2ccc(F)c(Cl)c2)c1-c1cc(C)on1,0,0.48390296,3833 -130500,CCOC(=O)C1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1,0,0.11672425,20032 -130512,Nc1ccccc1C(=O)NC1CCCCNC1=O,0,0.09802659,21242 -130522,O=C(NC1CCCCNC1=O)c1ccccc1,0,0.093169436,21525 -130524,COc1cc(C2SCCS2)cc(Br)c1Oc1ncccc1[N+](=O)[O-],0,0.6851408,1231 -130546,CC(C)(C)c1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,0,0.41921765,5162 -130556,CN(CCC#N)C(=S)Nc1ccc(F)cc1,0,0.16738138,16330 -130569,Cc1cc(C)cc(NC(=O)N(CCC#N)Cc2cccs2)c1,0,0.22473083,12444 -130574,N#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1,0,0.21040174,13334 -130593,CCOC(=O)c1cn2nc(Oc3ccc(C(=O)OC)cc3)ccc2n1,0,0.33511254,7526 -130596,CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N,0,0.31116417,8374 -130601,COc1cccc(Cc2n[nH]c(=S)n2Cc2ccco2)c1,0,0.2818001,9601 -130613,O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1ccc(Cl)c(Cl)c1,1,0.83911824,295 -130629,CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.73763585,791 -130680,NC(=O)COc1ccccc1,0,0.15743749,17044 -130682,O/N=C/c1ccnc(SCc2ccccc2)n1,0,0.30257228,8703 -130695,NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.33111125,7671 -130709,O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1N1CCOCC1,0,0.3352425,7521 -130718,Cc1cc(NC(=O)CN2CCCCC2)n(-c2ccccc2)n1,0,0.25505424,10814 -130747,NNC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1,0,0.5470403,2821 -130756,O=S(=O)(c1ccc(F)cc1)N1CC=C(c2ccccc2)CC1,0,0.4642054,4224 -130785,CC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1,0,0.29102913,9187 -130806,CCOC(=O)c1cc(C#N)c(Nc2ccc(C)cc2)nc1C(F)(F)F,0,0.6546539,1515 -130822,Cc1ccc(CSc2ncnc3onc(C)c23)cc1,0,0.35541657,6849 -130826,COC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1-c1snnc1C,0,0.3431711,7264 -130829,Cc1cccc(NC(=O)OC2CN3CCC2CC3)c1,0,0.16664618,16389 -130848,CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1,0,0.608596,1983 -130860,O=C(c1cc2ccccc2s1)N1CCOCC1,0,0.17084287,16056 -130883,Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl,0,0.4556734,4391 -130888,Cc1nc2c(C)cccn2c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.5760579,2381 -130894,CC(C)OC(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.5403191,2926 -130896,CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N,0,0.571344,2446 -130931,Cc1nc(-c2noc(-c3ccccc3Cl)n2)c(C(F)(F)F)o1,0,0.5634942,2575 -130932,CCOc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1,0,0.24193159,11492 -130946,Cc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1,1,0.7683814,602 -130954,O=C(Nc1ccc(F)cc1)OC1CN2CCC1CC2,1,0.14982171,17589 -130961,O=c1ccnc2n1COCS2,0,0.19525766,14303 -130967,O=C1CSC(c2ccncc2)N1Cc1ccc(F)cc1,0,0.2440874,11375 -130972,COC(=O)c1ccc(OC)c(OC2CCCC2)c1,0,0.1737861,15858 -130977,Cc1ccc(CNC2=NCCS2)cc1,0,0.18379895,15114 -130980,CS/C(N)=N/N=C/c1ccc2c(c1)OCO2,0,0.19347513,14429 -130981,CC(C)(C)NC(=O)NCc1cccnc1,0,0.17470184,15789 -130997,Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1C,0,0.6306247,1730 -130998,COC(=O)c1cc(C)cc(=O)o1,0,0.14602073,17867 -131008,COC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C(=O)OC,0,0.3213939,8020 -131054,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1,0,0.37460187,6302 -131067,Cc1ccc(NC(=S)NNC(C)(C)C)cc1,0,0.27636445,9837 -131100,COc1cc(C(F)(F)F)c(C(=O)NCc2cccc(Cl)c2)cn1,0,0.38447875,6011 -131101,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)cn1,0,0.6857299,1227 -131114,NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1,0,0.5826841,2286 -131117,COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2,0,0.61152744,1947 -131127,COC(=O)c1cc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)oc1C,0,0.20562267,13647 -131138,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccccc1,0,0.21969986,12734 -131142,COc1ccccc1Oc1ccccc1[N+](=O)[O-],0,0.3324894,7627 -131143,COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18769877,14821 -131155,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1cccc(Cl)c1,0,0.1567477,17103 -131167,CN(Cc1ccccc1Cl)C(=O)c1cnccc1C(F)(F)F,0,0.18984333,14660 -131170,CN(C(=O)c1cnccc1C(F)(F)F)c1ccc(Cl)cc1,0,0.26771906,10219 -131183,CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1,0,0.6062202,2010 -131188,Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccc(F)cc1F,0,0.29735568,8923 -131203,C/C(=N\O)c1cccc(Br)c1,0,0.29095984,9188 -131220,CNC(=O)c1ncoc1-c1ccc(Cl)cc1,0,0.33315897,7599 -131230,COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3C)c2=O)cc1,1,0.30742395,8491 -131244,COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S,0,0.43524727,4814 -131252,O=c1cc(C(F)(F)F)[nH]c2ccccc12,0,0.31415737,8257 -131272,CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2,0,0.18415411,15087 -131297,CCOC(=O)CNc1ccc(OC(F)(F)F)cc1,0,0.22730191,12286 -131313,O=C(O)CCCC(=O)Nc1ccccc1Oc1ccccc1,0,0.11854305,19900 -131319,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cn(C)cn1)CC2,0,0.29708487,8931 -131334,O=C(O)CCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.40312597,5543 -131348,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.37735233,6227 -131370,Cn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1,0,0.12704457,19304 -131381,Cc1nn(-c2ccccc2)nc1CNS(C)(=O)=O,0,0.1970352,14192 -131402,CC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O,0,0.18573934,14956 -131420,CC(NCc1ccccc1)c1ccccc1O,0,0.30605176,8554 -131429,CSc1ccc(N=Nc2c(C)[nH]n(C)c2=O)cc1,0,0.33669245,7477 -131501,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)c1C,0,0.5739427,2413 -131549,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc1,0,0.16764301,16306 -131571,COCCCNC(=S)N/N=C/c1cccc(OC)c1O,0,0.2741961,9952 -131577,Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)cc1,0,0.17,16127 -131586,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O,0,0.22091453,12651 -131590,CCC(=O)c1ccc(NC(C)=O)cc1O,0,0.23857722,11669 -131632,COc1cc(CC(=O)O)ccc1OCc1ccccc1,0,0.23991776,11614 -131633,Cc1ccc(S(=O)(=O)/N=S(/c2ccccc2)C(C)C)cc1,0,0.34444648,7221 -131682,Nc1c(-c2nn[nH]n2)cnn1-c1cc(Cl)cc(Cl)c1,0,0.3065042,8539 -131684,Cc1cc2nc3c(nc2cc1C)C(O)=C3O,0,0.6347534,1685 -131692,Cc1ccc(N2CC(=O)Nc3c(oc4nc(-c5ccccc5)cc(C)c34)C2=O)cc1,0,0.6647457,1418 -131698,O=C(NNc1ncnc2sccc12)c1ccc(Cl)cc1,0,0.38050404,6124 -131707,CC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.27477875,9922 -131708,COC(=O)c1n[nH]n(-c2ccc(F)c(Cl)c2)c1=O,0,0.22387981,12489 -131731,COc1cc(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2N)ccc1O,1,0.89350533,121 -131773,NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,1,0.7709917,584 -131860,CCOc1ccccc1N1CCN(Cc2cnc(-c3ccccc3)[nH]2)CC1,0,0.67887384,1283 -131869,COc1ccc(OC)c2c(=O)cc(C(=O)O)[nH]c12,0,0.15930381,16909 -131877,O=C(NC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1c(Cl)cccc1Cl,0,0.38688943,5953 -131895,Cc1nc(C(=O)NNC(=O)Nc2ccccc2)cs1,0,0.12506613,19436 -131900,Cc1nc(C)c(C(=O)O)c(-c2ccsc2)c1C(=O)O,0,0.3322174,7637 -131904,CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,0,0.7625481,636 -131917,COC(C[C@@H](O)[C@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.1686212,16228 -131920,COC(C[C@H]1O[C@H]1C(=O)COCc1ccccc1)OC,0,0.13487227,18729 -131927,COC(C[C@@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC,0,0.17310728,15912 -131944,COC(C[C@@H](O)C[C@H](O)COCc1ccccc1)OC,0,0.18112417,15307 -131946,CS(=O)(=O)Nc1ccccc1NS(C)(=O)=O,0,0.18320522,15163 -131948,O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0,0.6197974,1844 -131955,COC(C[C@@H](O)CC(=O)[C@@H](C)OCc1ccccc1)OC,0,0.13381109,18799 -131976,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCC2CC2)N(C)C31,0,0.30205104,8724 -131993,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.4432557,4652 -131999,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.3479597,7099 -132004,Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.4776858,3946 -132016,COCCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.27385154,9969 -132025,COc1ccc(NC(=O)c2nc(C)c(C3(C)CC(c4ccccc4)=NO3)s2)cc1,1,0.58995044,2174 -132054,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccc5n[nH]nc5c4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.71863747,946 -132104,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.19008605,14647 -132105,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.13326643,18856 -132116,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1,0,0.20689805,13562 -132119,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1,0,0.23843321,11676 -132131,Cc1ccccc1CNc1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-],1,0.32947633,7727 -132165,COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(OC)c(Cl)c3)c2)cc1,0,0.6578248,1482 -132168,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1,0,0.35456073,6880 -132173,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.31964985,8082 -132180,COc1ccc(C(CCN2CCCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.5835607,2270 -132238,COc1ccc(C2/C=C\CN(C(=O)C3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.17923637,15457 -132323,O=C1CCN(CCc2ccccc2)CCN1CCSc1ccc(Br)cc1,0,0.38226363,6062 -132331,COc1cc(O)c(C(CCN2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.3797001,6153 -132338,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1,0,0.3439681,7239 -132340,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c32)cc1,0,0.3534491,6913 -132359,CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)c2ccccc2)CC1,0,0.40021297,5615 -132375,C=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.53037184,3068 -132381,COc1cccc(CN2C[C@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1,0,0.15437323,17263 -132393,Cc1cccc(CN2C[C@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1,0,0.17313784,15908 -132400,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(C(F)(F)F)cc1,0,0.20170045,13914 -132427,COC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1,0,0.24297692,11435 -132441,COC(=O)C(C)N1CCC(=O)c2ccccc2S1(=O)=O,0,0.12648018,19347 -132449,C=C1CCN(C(C)C(=O)OC)S(=O)(=O)c2ccccc21,0,0.10742743,20661 -132450,C=C1CCN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.10882736,20572 -132471,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.13667831,18599 -132478,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.1925388,14497 -132495,CCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O1,1,0.3553875,6851 -132510,N=c1ccn2c(n1)OC1C(O)C(CO)OC12,0,0.31663343,8178 -132513,COc1cc(CC(=O)O)ccc1O,0,0.14945316,17621 -132516,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.22339435,12517 -132521,NCCNC(=O)Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1,0,0.4387842,4735 -132523,NC(N)=NC(N)=Nc1cccc(Cl)c1,0,0.24322295,11422 -132524,Nn1nnc2ccccc21,0,0.18238677,15221 -132530,CC(=O)SCC[N+](C)(C)C,0,0.19972633,14036 -132537,O=C(O)Cc1ccc(O)c(O)c1,0,0.0959505,21366 -132545,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,0,0.7255931,891 -132549,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1,0,0.12984906,19088 -132558,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N(CC)CC)cc1,0,0.19795021,14143 -132568,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1,0,0.49217424,3683 -132585,CCN(CC)C(=O)c1cccc(C)c1,0,0.14574248,17888 -132598,c1ccc(C2CN3CCSC3=N2)cc1,0,0.23750989,11724 -132619,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0,0.25922766,10620 -132643,CC(=O)N[C@@H]1C(O)OC(CO)C(O)C1O,0,0.09984602,21108 -132671,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,0,0.387748,5931 -132676,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,1,0.3344429,7551 -132688,O=C1C(O)=C(O)C(=O)C(O)=C1O,0,0.39293525,5792 -132732,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O,0,0.7979203,458 -132733,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)[C@@H](O)C(O)C1O,0,0.3099651,8408 -132757,COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,0,0.4452794,4615 -132761,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,0,0.56989884,2468 -132764,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,0,0.68168163,1260 -132800,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.19442536,14357 -132811,C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])O[C@H]1C(O)C(n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O,0,0.049430132,23229 -132848,CC(=O)OC1CN2CCC1CC2,0,0.13278987,18897 -132878,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,0,0.36659333,6524 -132879,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0,0.72627974,888 -132890,CCCCCCCCCCCCOS(=O)(=O)[O-],0,0.60406256,2039 -132893,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.19168569,14550 -132904,C=CCc1ccc(O)c(OC)c1,0,0.14371903,18036 -132929,CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.21582988,12999 -132940,NC(=O)NNc1ccccc1,0,0.21126465,13281 -132952,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,0,0.249058,11101 -132959,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,0,0.254755,10828 -132979,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0,0.3184456,8123 -132995,CN1CCC[C@@H]1c1cccnc1,0,0.18486667,15021 -133018,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0.5597136,2635 -133031,CC1=CCC(C(C)(C)O)CC1,0,0.33333763,7589 -133066,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0,0.22252361,12560 -133067,CCNC(=O)/C=C/c1cccc(Br)c1,0,0.24183483,11497 -133075,NC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.15983643,16874 -133105,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1,0.3822048,6064 -133115,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C,0,0.37956718,6158 -133141,C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@@H]3C,0,0.50304,3484 -133145,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,0,0.34653136,7150 -133199,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0,0.36867663,6471 -133201,NS(=O)(=O)Cc1noc2ccccc12,0,0.17577086,15714 -133202,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,0,0.27105916,10091 -133213,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,0,0.56569135,2539 -133233,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C,0,0.55659205,2682 -133240,O=C(O)CCC(=O)O,0,0.11861151,19895 -133253,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0,0.42166412,5106 -133266,NC(CO)(CO)CO,0,0.24471554,11339 -133267,CC1(O)CCC(C(C)(C)O)CC1,0,0.28135717,9619 -133272,CC(S)C(=O)NCC(=O)O,0,0.078062974,22336 -133277,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0,0.41622415,5231 -133279,NCCC(O)(P(=O)(O)O)P(=O)(O)O,0,0.20373212,13774 -133290,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,0,0.38657227,5959 -133309,COC(=O)c1cccnc1,0,0.16384064,16578 -133340,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0.10463453,20817 -133346,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,0,0.26893714,10173 -133352,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.13444956,18753 -133354,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,0,0.1388645,18417 -133362,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,0,0.32303,7952 -133371,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0,0.49528897,3630 -133373,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,0,0.59114003,2165 -133383,O=C(CCl)c1ccc(Oc2ccc(C(=O)CCl)cc2)cc1,1,0.9534983,14 -133387,CC(Cc1ccccc1)NCc1ccccc1Cl,0,0.3437254,7245 -133389,O=C(CN1CCNCC1)NC1CCCCC1,0,0.13575667,18653 -133390,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,0,0.44207525,4669 -133392,Cc1cccc(C)c1NC(=O)CN1CCCC1,0,0.09242965,21562 -133425,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,1,0.5817159,2299 -133440,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0,0.24406654,11377 -133444,CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12,0,0.9234062,64 -133458,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)[C@@]1(OC(C)=O)C(C)=O,0,0.61133444,1952 -133468,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,0,0.5903019,2171 -133490,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,0,0.081618115,22147 -133514,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,0.65514123,1508 -133526,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0,0.18055674,15359 -133555,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0,0.18041529,15368 -133561,OCC(O)CS,0,0.20626017,13609 -133564,O=C(O)/C=C/c1ccccc1,0,0.14939205,17629 -133568,N=C(N)n1cccn1,0,0.13832681,18464 -133637,CCc1ccc(S(=O)(=O)O)cc1,0,0.2594172,10611 -133647,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,0,0.19446523,14353 -133651,S=[Sb]S[Sb]=S,0,0.24549864,11297 -133666,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],0,0.30137295,8746 -133684,CSCCC(NC(N)=O)C(=O)NCc1ccccc1Cl,0,0.08381738,22027 -133694,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.14206308,18179 -133711,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.36093333,6701 -133715,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C,0,0.30784497,8473 -133723,O=C(c1ccc(OCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1,0,0.21202815,13234 -133734,CCn1c2ccccc2c2nnc(SCC(=O)NCCOC)nc21,0,0.17107446,16038 -133742,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1,0,0.13458554,18745 -133746,O=C(NCc1ccccc1)NC1CCCCC1,0,0.2450843,11317 -133748,COc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,0,0.1648819,16499 -133781,COc1ccc(C(CNC(=O)c2cccc(N(C)C)c2)N2CCCC2)cc1,0,0.19417895,14371 -133788,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)c1ccc[nH]1,0,0.2255706,12394 -133790,Cc1cc(C)n2nc(C(=O)OCCOc3ccc(Br)cc3)nc2n1,0,0.21805114,12846 -133810,Cc1noc(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.33503294,7532 -133822,CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1384934,18449 -133848,Cc1occc1-c1nnc(SCC(=O)NC(=O)NC(C)C)n1N,0,0.098908335,21180 -133852,O=C(COc1ncnc2ccccc12)N1CCOCC1,0,0.10131631,21012 -133859,COc1ccccc1CNC(=O)Cn1cnc2ccccc2c1=O,0,0.15163656,17448 -133889,CC1CN(CC(O)COc2ccccc2C(C)(C)C)CC(C)O1,0,0.22351594,12509 -133910,Cc1ccc(-c2nnc(SCC#N)n2N)cc1,0,0.16579634,16436 -133961,Cn1cnnc1SCc1ccc(C#N)cc1,0,0.09743694,21283 -133962,CCOC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.12227248,19644 -133980,CCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.46957248,4107 -134012,Cn1ccnc1SCC(=O)Nc1sccc1C#N,0,0.10306786,20912 -134020,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c1C,0,0.06758626,22764 -134045,O=C(O)CCC(=O)c1ccc2c(c1)OCCCO2,0,0.31579572,8202 -134049,O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2,0,0.11510809,20154 -134109,COc1cccc(C(=O)OCc2ccccc2C#N)c1O,0,0.26701355,10244 -134127,Cn1nnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1012499,21021 -134145,CCn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O,0,0.31728315,8163 -134156,COCC(C)NS(=O)(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(N)=O)cc1,0,0.11651001,20050 -134182,CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.27897123,9716 -134188,COc1ccc(CCN2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.23492461,11852 -134200,Cc1c(NC(=O)C(C)Oc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.08131088,22164 -134204,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.21168447,13254 -134226,c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,0,0.535499,2982 -134236,COC(=O)CSc1nnnn1-c1ccccc1,0,0.17586203,15711 -134240,O=C1OCCC1Sc1nc2ccccc2[nH]1,0,0.25017634,11054 -134294,CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.17421436,15830 -134323,CCCc1cc(=O)[nH]c(SCC(N)=O)n1,0,0.08903343,21755 -134341,COc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1OC,0,0.3933184,5781 -134352,CC(=O)NS(=O)(=O)c1ccccc1,0,0.15509067,17211 -134373,O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1,0,0.045241125,23288 -134394,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1,0,0.065329716,22831 -134397,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(N(C)C)cc1,0,0.60313183,2051 -134398,O=C(OCC(=O)N1CCCC1)c1cncc(Br)c1,0,0.08558508,21932 -134411,CC(C)=CC(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.23998685,11610 -134421,CC1CCCCN1C(=O)Cn1c(=O)oc2ccccc21,0,0.1196609,19821 -134425,Cc1ccccc1N=C1NC(=O)CS1,0,0.29117143,9182 -134432,COC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1,0,0.20153102,13926 -134439,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07568914,22428 -134452,COc1ccc(CCNC(=O)C2=COCCO2)cc1,0,0.17942214,15440 -134465,Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,0,0.17893754,15477 -134480,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccc(C)cc1C,0,0.18863091,14748 -134484,O=C(COC(=O)C(O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.17548336,15735 -134515,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OC)cc3)nnc12,0,0.42342526,5070 -134517,COc1cccc(CNC(=O)c2ccc3nc[nH]c3c2)c1,0,0.21715173,12914 -134564,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.22553097,12398 -134574,O=C(CNC(=O)c1ccco1)OC(C(=O)c1ccccc1)c1ccccc1,0,0.17438279,15815 -134641,COC(=O)c1cc2c(cc1Cl)SC(=NCCCN1CCOCC1)NS2(=O)=O,0,0.1747904,15783 -134652,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.14666536,17825 -134669,COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2575444,10694 -134672,COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.19221215,14518 -134701,COc1cc(-c2csc(N3CCOCC3)n2)cc(OC)c1OC,0,0.55952674,2640 -134732,COc1ccc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc1,0,0.15631613,17123 -134734,CCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2,0,0.44552663,4614 -134741,COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1,0,0.20071125,13976 -134754,Cc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1,0,0.1316411,18962 -134772,Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N,0,0.06386339,22873 -134776,Cc1ccc(OCCSc2nnc(-c3ccncc3)n2C)cc1,0,0.22003639,12706 -134779,O=C(CSc1nc(-c2ccc(F)cc2)cs1)NC(=O)NCc1ccco1,0,0.2602145,10575 -134787,CCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.4998763,3546 -134793,C=CCN(C(=O)CN1CCOCC1)c1nc(C)c(-c2ccccc2)s1,0,0.29278007,9109 -134813,O=C(OCc1c(Cl)cccc1Cl)c1ccccn1,0,0.3607033,6711 -134817,Cc1ccc(-c2sc(C)nc2CC(=O)O)cc1,0,0.15833256,16986 -134850,O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1,0,0.14045425,18314 -134852,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.26441124,10384 -134857,O=S(=O)(NC1CCCC1)c1ccccc1Cl,0,0.13339734,18843 -134898,O=C(O)c1cc2c(s1)CCCC2,0,0.16584322,16433 -134906,CC1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O,0,0.2510939,11009 -134915,COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC,0,0.7046132,1069 -134919,O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F,0,0.19960956,14042 -134940,COCCNC(=O)CN1c2ccccc2CC1C,0,0.12047242,19764 -134974,COc1ccc(C(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.105933994,20737 -134984,CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CCCC3,0,0.62341243,1800 -134988,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.3029423,8685 -134990,CCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.5158374,3296 -135052,COc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.5423629,2901 -135056,CN1CC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O,0,0.17192371,15983 -135081,CC(C)NC(=O)NC(=O)COc1cccc2c1OC(C)(C)C2,0,0.16083096,16804 -135099,Cn1c(/C(C#N)=C2/CCCCCN2)nc2ccccc21,0,0.35823485,6782 -135114,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1,0,0.40373418,5526 -135119,CC(CC(=O)O)NCC1COc2ccccc2O1,0,0.11474896,20181 -135164,CCOC(=O)c1cnn(-c2ccccn2)c1N,0,0.19458576,14343 -135175,CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1,0,0.251766,10973 -135188,COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCC2)cc1,0,0.45011428,4523 -135209,COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.13683149,18590 -135228,OC(CN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.34950775,7044 -135231,CC(C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.53126574,3053 -135250,Cn1c(N)c(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(C)c1=O,0,0.11034896,20474 -135254,NS(=O)(=O)c1ccc(NC(=O)CSC2CCCCC2)cc1,0,0.13040325,19050 -135263,N=C1C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1CCCN1CCOCC1,0,0.5493021,2790 -135273,O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1,0,0.14719073,17776 -135281,O=C(CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.30799884,8465 -135295,COC(=O)CC1NCCNC1=O,0,0.0941737,21467 -135306,COC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.10817055,20611 -135314,C/C(N)=C(/C#N)C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.17057665,16086 -135324,CC1CCCC(C)N1Cc1cn2ccccc2n1,0,0.22457501,12453 -135340,CC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.09843599,21215 -135351,CCOc1ccc(N2CC(C(=O)Oc3ccccc3)CC2=O)cc1,0,0.19092688,14598 -135368,O=C(O)CCN1C(=O)NC2(CCCC2)C1=O,0,0.09255669,21552 -135380,CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O,0,0.30400586,8633 -135391,CC(=O)CCc1ccc2oc(C(=O)O)c(C)c2c1,0,0.17040071,16096 -135393,OC(Cn1cncn1)c1ccc(Cl)cc1,0,0.26291144,10457 -135399,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.10350338,20889 -135401,CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3,0,0.45076197,4504 -135402,CCOC(=O)Nc1sc(C)nc1-c1ccccc1,0,0.24284168,11440 -135411,Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.29649502,8951 -135423,CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.17274785,15940 -135439,c1ccc(C2=NCCCN2)cc1,0,0.20232886,13878 -135442,Cc1nc2ccccc2c(=O)n1N,0,0.2690448,10167 -135475,CNC(=O)NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.16119166,16786 -135479,COc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1OC,0,0.23891294,11659 -135516,CCOC(=O)c1sc(NC(=O)c2ccc(Br)o2)cc1C,0,0.4140194,5281 -135551,Cc1cccc(OCCCC(=O)O)c1,0,0.16678546,16375 -135554,Cc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccccc1,0,0.40624964,5460 -135595,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,0,0.16059914,16828 -135613,CC1CN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.16047144,16837 -135649,CC(=O)Nc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.17060801,16083 -135652,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.13737513,18544 -135708,Cc1cc(C)cc(NC(=O)C2CCCC2)c1,0,0.19679318,14206 -135716,CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1,0,0.059583347,22996 -135717,CCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O,0,0.1710939,16036 -135784,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2[nH]1,0,0.17608197,15700 -135800,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCc2ccccc2C1,0,0.21949732,12749 -135834,O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccco1,0,0.20072186,13974 -135851,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C,0,0.1805769,15354 -135862,CC(C(=O)Nc1nccs1)N1C(=O)C2CC=CCC2C1=O,0,0.121018186,19730 -135866,Cc1ccccc1C1=NC(c2ccc(F)cc2F)ON1,0,0.49923313,3555 -135889,CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)sc2c1,0,0.16046834,16838 -135903,NC(=O)c1ccsc1NC(=O)CSc1ccccc1F,0,0.15704243,17080 -135915,CC(=O)Nc1nc(-c2ccc(Br)s2)cs1,0,0.35061628,7012 -135928,CCc1nnc(NC(=O)CN2CCOCC2)s1,0,0.1164363,20059 -135934,CCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1,0,0.08973115,21719 -135949,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.09543318,21400 -135975,c1ccc(-c2nnc(CSc3nncs3)o2)cc1,0,0.21597831,12991 -135980,Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1,0,0.13730098,18552 -136002,CSCCC(NC(N)=O)C(=O)NCC1CCCCC1,0,0.0752221,22454 -136016,CCCCCN(C(=O)NC(=O)Nc1ccccc1OC)S(C)(=O)=O,0,0.19323371,14446 -136029,O=C(CSc1nncc2ccccc12)N1CCOCC1,0,0.1048708,20801 -136037,NC1=NC(c2ccccc2Cl)n2c(nc3ccccc32)N1,0,0.6467752,1580 -136046,N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1,0,0.18875505,14742 -136062,Cc1nn(CCc2nn[nH]n2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12,0,0.35166705,6979 -136072,COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC,0,0.13911256,18406 -136084,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1,0,0.33703813,7463 -136104,CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,1,0.86312175,204 -136117,CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1N,0,0.5436004,2883 -136147,COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1,0,0.20336552,13795 -136156,COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.39795417,5678 -136194,COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2069024,13561 -136196,CCOc1ccccc1CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.29339153,9091 -136226,C=CCN1CC(O)=C(c2ccccc2)C1=N,0,0.25800738,10676 -136231,CC(C)n1c(SC2CCOC2=O)nc2ccccc21,0,0.2482406,11156 -136234,O=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)NCc1ccco1,0,0.1288616,19176 -136242,Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.40625522,5458 -136251,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl,0,0.08909008,21750 -136280,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2N)ccc1Br,0,0.092254564,21571 -136344,COc1ccc(C(CNC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)N(C)C)cc1,0,0.15853415,16965 -136353,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1,0,0.2796349,9685 -136368,CNCc1ccc(OCc2ccccc2)c(OC)c1,0,0.38873237,5912 -136384,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.13928927,18395 -136394,CC(Sc1cccc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.17172907,15992 -136397,Cn1c(SCCCC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.18261623,15206 -136426,O=C(OCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.25993285,10582 -136437,Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1,0,0.19447014,14352 -136505,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1,0,0.18465409,15040 -136545,CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.16866802,16223 -136562,COc1cc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc(OC)c1OC,0,0.25446078,10844 -136594,O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O,0,0.34807318,7097 -136596,CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.09001883,21703 -136610,Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,0,0.17727038,15597 -136627,CCCCn1c(SCC(=O)N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.099001415,21167 -136633,Cc1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C)o1,0,0.29462743,9025 -136663,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1-n1cccc1,0,0.65997255,1459 -136702,CC(C)CCNC(=O)NC(=O)COc1ncnc2sccc12,0,0.10792167,20627 -136718,Cn1nnnc1SCC(=O)NCCCc1ccccc1,0,0.08978011,21714 -136739,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1,0,0.11279596,20327 -136746,CCN(CC)c1ncc(Cl)c(C(=O)O)n1,0,0.18681586,14875 -136756,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC,0,0.15645604,17117 -136795,CC1CCCC(NC(=O)CSc2nnnn2C)C1C,0,0.10188623,20979 -136801,CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1,0,0.35773742,6797 -136803,CCCCSc1nnc(C)c(=O)[nH]1,0,0.11346371,20274 -136825,CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.14362568,18044 -136831,CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1,0,0.11013613,20487 -136870,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.13817276,18482 -136875,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.17131406,16020 -136920,O=S(=O)(c1ccc2nc(Cc3ccccc3)[nH]c2c1)N1CCOCC1,0,0.36581758,6546 -136921,CN(C)P(=NC(=S)c1cccn1C)(N(C)C)N(C)C,0,0.2314331,12038 -136946,CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.13337341,18847 -136952,COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)C(C)C)cc1,0,0.13156876,18965 -136978,CC1CC1C(=O)OCC(=O)NCc1ccccc1Cl,0,0.09117925,21629 -137012,Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(CCC(C)C)C(=O)N3)c1,0,0.15414524,17278 -137018,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2cccs2)cs1,0,0.16780914,16292 -137032,COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1,0,0.30519912,8585 -137069,COc1ccc(CCNC(=O)CN2CCCc3ccccc32)cc1OC,0,0.15313104,17347 -137071,CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1,0,0.11645758,20057 -137073,Brc1ccc2nc(CSc3ncn[nH]3)cn2c1,0,0.21329097,13153 -137108,C/C(N)=C(/C#N)C(=O)COc1ncnc2ccccc12,0,0.21617946,12977 -137113,COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,0,0.41105947,5353 -137128,CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccc(F)cc1,0,0.3556289,6846 -137130,O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1,0,0.37146482,6404 -137183,O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl,0,0.12720244,19293 -137208,CCc1nnc(NC2=NCCC2)s1,0,0.17549103,15734 -137219,Nc1cc(Cl)ccc1N1CCOCC1,0,0.20894091,13432 -137289,CC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.15171234,17442 -137323,O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1,0,0.24531703,11302 -137381,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,0,0.38492742,6003 -137390,CCOC(=O)c1c(/N=C/N(C)C)sc(C(=O)OC)c1C,0,0.4232077,5075 -137403,COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1,0,0.530461,3066 -137425,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12,0,0.34944308,7049 -137454,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1,0,0.094189905,21465 -137460,CSc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.08549424,21937 -137462,CC(C)(C)NC(=O)COC(=O)c1ccc(O)cc1,0,0.14570233,17890 -137467,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCCCN1CCCC1=O,0,0.09532927,21408 -137508,CNP1(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,0,0.13751075,18529 -137544,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccco1,0,0.101150125,21029 -137584,CC1CCCC(C)N1C(=O)CSc1nnc(-c2cccs2)o1,0,0.124988824,19439 -137594,Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,0,0.31956792,8087 -137637,O=c1c2ccccc2nnn1CSc1nnc(Nc2ccccc2)s1,0,0.28910258,9270 -137646,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.39305353,5789 -137663,COC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C)c1C,0,0.40996644,5376 -137673,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1,0,0.21354887,13140 -137675,Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1,0,0.34981126,7036 -137740,CN(C)P(=O)(C(Cl)=C(N1CCCCC1)N1CCCCC1)N(C)C,0,0.21821852,12841 -137742,c1ccc2oc(SCc3cn4ccccc4n3)nc2c1,0,0.48271528,3852 -137756,COc1ccc(NC(=O)CN2CCCCC2)cc1,0,0.18980998,14665 -137768,Cc1cc(=O)cc(C)[nH]1,0,0.18555053,14967 -137769,O=C1C=C(NCc2ccco2)CCC1,0,0.21311468,13167 -137777,CCOC(=O)CCC(=O)OCC(=O)NC(C)C1CC2CCC1C2,0,0.07835217,22320 -137785,COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1OC,0,0.5646577,2554 -137812,O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10638961,20717 -137830,CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C,0,0.070154384,22676 -137864,Cc1nn(-c2ccccc2)cc1/C=N/O,0,0.26645732,10269 -137870,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.22956803,12155 -137919,CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N,0,0.12825157,19225 -137944,CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(OC)c2)C1=O,0,0.11235491,20360 -137958,Cn1c(=NC(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21,0,0.17627944,15683 -137960,CNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,1,0.15927789,16910 -137968,CCOc1ccc(C(=O)O)cc1OC,0,0.12923512,19145 -137969,Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.679705,1276 -138003,COCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.15626454,17128 -138020,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1,0,0.20341353,13792 -138033,Cc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1,0,0.23478971,11863 -138040,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.12614818,19364 -138042,O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1,0,0.4532833,4455 -138054,CCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCc2ccco2)cc1OCC,0,0.11322855,20292 -138105,O=C(CSc1ccccc1Cl)c1ccco1,0,0.43701756,4779 -138130,CCOC(=O)Nc1cccc2ccccc12,0,0.22261693,12553 -138206,COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N,0,0.34469694,7209 -138211,Cc1cc(=O)[nH]c(SCC(=O)NCc2ccco2)n1,0,0.09372103,21495 -138232,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,0,0.087012164,21865 -138281,O=C(OCC(=O)c1ccccc1Br)c1ccccn1,0,0.23217605,11993 -138327,CCOc1ccc(NC(=O)CSc2nccn2C)cc1,0,0.08131258,22163 -138337,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(F)c(F)c1,0,0.19126011,14579 -138341,COc1ccc2ccccc2c1/C=N/O,0,0.47954917,3911 -138342,O=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1,0,0.19269265,14487 -138358,CCOCCCn1c(SCC(=O)NC(C)(C)C)nc2ccccc2c1=O,0,0.2311703,12054 -138366,CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC,0,0.5279938,3094 -138381,COC(=O)c1ccc(OC(=O)c2ccccn2)cc1,0,0.20835371,13463 -138400,Cn1ccnc1SCc1cn2cc(Br)ccc2n1,0,0.13843533,18456 -138413,O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1,0,0.20398073,13758 -138430,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)CC2)cc1,0,0.068868704,22718 -138450,COc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1,0,0.2140529,13106 -138475,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)N(CC)CC)c1C,0,0.07477507,22475 -138477,CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.06949429,22694 -138497,Cc1cnc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cn1,0,0.13765755,18519 -138499,COc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.28277108,9556 -138501,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1,0,0.31404704,8261 -138517,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.45349506,4448 -138552,COc1ccc2cc(C3(C)NC(=O)NC3=O)ccc2c1,0,0.3405966,7352 -138566,C/C(N)=C(/C#N)C(=O)COC(=O)CC1CCCC1,0,0.088833585,21773 -138593,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccncc2)ccc1Cl,0,0.21052611,13329 -138595,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccccc1F,0,0.21594456,12993 -138597,Cc1cccc(OCCC(=O)NCC(c2ccccc2)N(C)C)c1,0,0.19756086,14164 -138611,COc1ccc(OC)c(C(=O)COC(=O)c2ccc(C)o2)c1,0,0.23704529,11748 -138614,CCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,0,0.14083327,18285 -138628,Cc1cccc(-n2nnnc2SC(C)C(=O)NCCC2=CCCCC2)c1,0,0.15765159,17031 -138655,O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCCC1,0,0.27631915,9840 -138669,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1,0,0.1774051,15585 -138697,COc1cc2c(C(=O)NC3CCCCCC3)cn(C)c(=O)c2cc1OC,0,0.18548016,14974 -138708,CCCCN(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.12080283,19745 -138721,CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.17495722,15772 -138751,COc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c1,0,0.13350244,18833 -138786,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3cccc(OC)c3)ccc2CO)CC1,0,0.15485853,17230 -138790,COc1cccc(C2C=C(c3cccs3)Nc3ncnn32)c1OC,0,0.50138396,3515 -138875,O=C(NCc1ccco1)c1ccc(N2CCCC2=O)cc1,0,0.09699997,21311 -138879,Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCCCC3C)n2)cc1,0,0.0798146,22248 -138887,COCCN1Cc2cccc(C(=O)Nc3cccc(OC)c3)c2C1=O,0,0.18003067,15398 -138891,Cc1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.17468198,15791 -138892,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.08868582,21781 -138903,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.6777639,1294 -138911,Cc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1,0,0.16353227,16603 -138932,COC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1,0,0.1400417,18342 -138962,COC(=O)Cn1c(=NC(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21,0,0.12789162,19249 -138964,O=C(O)CCCCCNC(=O)c1ccncc1,0,0.11055846,20461 -138977,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F,0,0.08221589,22110 -138980,Cc1cc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.39840558,5662 -139004,CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1cccc(C)c1,0,0.1468605,17807 -139021,Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1,0,0.12244432,19628 -139033,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)cc(OC)c1OC,0,0.18105435,15314 -139051,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.1601816,16859 -139052,CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.07503391,22463 -139075,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O,0,0.11274641,20331 -139091,CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC(C)C)=C(C)N2,0,0.2812453,9628 -139092,CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21,0,0.25169688,10978 -139105,CCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1CCOC,0,0.16460891,16525 -139118,COc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1,0,0.17880735,15492 -139132,CC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.13441442,18754 -139171,COc1ccccc1CNC(=O)C(NC(=O)C1CCCCC1)C(C)C,0,0.116527684,20048 -139174,Cc1c(C(=O)NCCN2CCOCC2)sc2nc(-c3ccc(F)cc3)cn12,0,0.46086967,4287 -139183,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.42200014,5100 -139199,Cc1ccc(C2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1,0,0.6585124,1473 -139223,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cccc(F)c1,0,0.23406874,11894 -139224,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NC1CCCC1,0,0.21148081,13269 -139240,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c(C)c1,0,0.56947285,2476 -139241,Cc1ccc(-c2noc(CCC(=O)N(C)c3ccccc3C)n2)cc1,0,0.32490638,7890 -139244,C#CCn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.47362858,4029 -139251,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1Cl,0,0.37638167,6253 -139256,CC(C)NC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.1558465,17162 -139265,COCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.16145575,16757 -139285,O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1,0,0.37620944,6257 -139292,COCC(C)NC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.33706427,7462 -139312,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.27617446,9851 -139327,CCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C,0,0.31557626,8210 -139328,CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,0,0.33552054,7511 -139332,CCP(=O)(CC)CCc1ccccc1O,0,0.2829284,9546 -139338,CCCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.47714773,3960 -139340,CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.22490919,12432 -139341,Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1,0,0.26054323,10562 -139362,CC(C)(C)NC(=O)c1sccc1C(=O)O,0,0.13048626,19040 -139363,COc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1,0,0.1644604,16538 -139368,Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCOCC4)c(=O)c3c2)c1,0,0.15638201,17120 -139371,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1Cl,0,0.05595405,23097 -139376,O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.18340272,15147 -139392,CCc1nc(SCC(=O)Nc2cc(C)on2)n[nH]1,0,0.13074984,19020 -139396,COC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.17321612,15898 -139401,COc1ccc(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)cc1,0,0.1115683,20404 -139419,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,0,0.09777986,21262 -139431,COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)cc1OC,0,0.098229356,21227 -139445,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.1359622,18643 -139450,COc1cccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1OC,0,0.6987127,1109 -139495,CCN(CC)CCCNC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C,1,0.49317813,3663 -139535,CCN(CC)CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.18279928,15189 -139569,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)o1,0,0.4596938,4311 -139574,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1,0,0.3520503,6969 -139577,COCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.23939018,11636 -139584,CCOCCCNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.051474508,23197 -139586,Cc1cc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2,0,0.35760015,6803 -139593,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.2576853,10692 -139595,CC(C)CNC(=O)c1cc(-c2ccco2)on1,0,0.18618378,14921 -139604,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C,0,0.22452976,12457 -139620,CCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1,0,0.45730555,4352 -139626,COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1OC,0,0.15409943,17283 -139640,O=C(NCCN1CCOCC1)c1cc2sccc2n1Cc1ccc(Cl)cc1,0,0.57916665,2336 -139666,O=c1cc(O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,0,0.21984942,12718 -139676,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(OCC)c(OCC)c1,0,0.19245741,14502 -139705,Cc1nc(CNS(=O)(=O)c2cccc(F)c2)cs1,0,0.06033517,22976 -139730,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.24155366,11517 -139766,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.24181074,11499 -139775,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1,0,0.1594569,16899 -139804,Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.45116678,4497 -139819,CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1,0,0.11722385,20011 -139822,CCCCNC(=O)c1nnn(-c2ccccc2)c1N,0,0.17896043,15474 -139830,COc1ccccc1NC(=O)CSc1nc(O)cc(=O)[nH]1,0,0.18520805,15000 -139842,O=C(c1ccccc1)c1cccn1CC(=O)N1CCCCCC1,0,0.17196855,15980 -139850,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)c(O)c1,0,0.38661554,5958 -139859,CC(=O)NCCn1ccc2ccccc21,0,0.20670047,13578 -139864,CCCCN(CC)C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.0824163,22100 -139866,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,0,0.4292667,4942 -139902,CC(=O)c1ccc(OCC(C)C)c(CN2CCCCC2)c1,0,0.26272538,10466 -139918,CCC(C)NC(=O)c1c(C)cc(=O)oc1C,0,0.101309665,21013 -139921,COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC,0,0.22178078,12608 -139936,CCOC(=O)N1CCC(N(C(=O)Nc2cccc(OC)c2)C(C)CC)CC1,0,0.085552506,21934 -140019,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.5187998,3242 -140064,Cc1ccccc1Cc1c(C)nc2ncnn2c1C,0,0.36517146,6570 -140072,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21,0,0.11047019,20468 -140093,Cc1cc(C(=O)NCc2ccccc2)no1,0,0.1898306,14663 -140102,Cc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.22962746,12152 -140109,CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1,0,0.27482307,9919 -140113,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(OC)c(OC)c2)C1,0,0.10211851,20964 -140125,COc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1,0,0.69525963,1147 -140126,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1,1,0.29385638,9062 -140127,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1,0,0.5704816,2458 -140148,CSc1nnc2c(n1)OC(C)N(C(=O)c1ccccc1)c1ccccc1-2,0,0.48544714,3812 -140158,O=C(NCN1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.24793933,11171 -140163,CCc1ccc(OCc2ccc(C(=O)NCc3ccccn3)o2)cc1,0,0.37841475,6188 -140175,O=C(CN1CCN(CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl,0,0.25554466,10785 -140188,Cc1ccc2c(c1)NCC(C(=O)NC1CCCCC1)O2,0,0.14063603,18298 -140204,O=C(CCN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F,0,0.10510368,20778 -140248,COc1cccc(C(=O)c2cc3ccc(O)cc3oc2=O)c1,0,0.68935573,1193 -140250,COc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.13335669,18848 -140252,O=C(c1cccc(F)c1)N1CCN(C(=O)C2CC2)CC1,0,0.10167408,20992 -140263,COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3Cl)c(C)nc12,0,0.50516653,3452 -140277,CCN1CCCC1CNC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.15001364,17575 -140291,COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1,0,0.50620586,3433 -140323,O=c1oc2ccccc2cc1-c1nc2ccccc2o1,0,0.70912135,1028 -140332,COc1ccc(C(C(C(=O)c2cccs2)N2CCOCC2)N2CCOCC2)cc1OC,0,0.18703146,14861 -140362,Nc1ccccc1NC(=O)c1ccccc1,0,0.1801569,15389 -140373,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.2032326,13810 -140424,CCn1c(=O)cc(O)c2c(=O)n(C)c(=O)n(C)c21,0,0.1948675,14330 -140428,COc1ccc(CCNC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC,0,0.08974537,21718 -140430,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1,0,0.108471446,20596 -140448,Cc1cc(C)c2c(C)[nH]c(=O)cc2c1,0,0.46706584,4160 -140485,CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.2428291,11441 -140494,O=C(Nc1ccccc1C(F)(F)F)N1CCCC(O)C1,0,0.113734365,20252 -140498,CCOC(=O)N1CCN(C(=O)CSCC(=O)N=c2sc3ccccc3n2C)CC1,0,0.0989092,21179 -140511,CCCCCc1nc2c(=O)n(C)c3ccccc3c2o1,0,0.44660002,4599 -140517,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC,0,0.47055593,4083 -140518,Cc1csc2ncc(C(=O)Nc3ccon3)c(=O)n12,0,0.21744038,12894 -140551,Clc1ccc(Cn2cccc2C2=NCCO2)cc1,0,0.32077673,8041 -140553,O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCOCC1,0,0.14172946,18206 -140557,CCOc1ccc(N2C(=O)c3cccnc3C2=O)cc1,0,0.34620476,7161 -140566,CC(C)OCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.20451939,13716 -140574,O=C(CCSCCc1ccccn1)Nc1ccccn1,0,0.1433929,18067 -140575,CNC(=O)c1cccc(N2CCCC2=O)c1,0,0.120467916,19765 -140579,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1OC,0,0.09786035,21254 -140587,C=CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.15087359,17512 -140610,O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.38190022,6075 -140641,CC(C)NC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.16309592,16639 -140647,CCCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.13070807,19024 -140662,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3C)n2)cc1,0,0.28711614,9357 -140666,NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.396145,5726 -140667,CCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.07514568,22458 -140678,CCCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.26067525,10553 -140681,CC(=O)Nc1ccc(OC(=O)c2cccnc2)cc1,0,0.16466278,16521 -140696,O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.2169093,12927 -140698,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.22645439,12333 -140713,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1,0,0.12841448,19209 -140720,COc1ccc(S(=O)(=O)NCCc2csc(C)n2)cc1C,0,0.058807086,23015 -140739,CCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.4598105,4308 -140746,COc1ccc(NC(=O)N(C2CCCCC2)C2CCN(C(C)C)CC2)c(OC)c1,0,0.24761121,11192 -140776,CCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCC,0,0.2129687,13174 -140793,CC(NC(=O)COc1cccc(Br)c1)C(=O)O,0,0.102248475,20957 -140794,CCC1CCCCN1CCCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.09527322,21409 -140804,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1,0,0.17101468,16044 -140807,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)CCC#N)cc2)cc1,0,0.2092877,13402 -140817,CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1,0,0.108941786,20562 -140819,Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccco3)o2)n1,0,0.18960214,14685 -140827,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(OCC)cc1,0,0.38954538,5887 -140836,COc1cc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1OC,0,0.21783878,12863 -140838,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.27228346,10034 -140841,CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.09169232,21599 -140843,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1,0,0.48148882,3872 -140847,COC(=O)Nc1ccc(C)c2nsnc12,0,0.26442972,10382 -140854,CCS(=O)(=O)N1CCCC(C(=O)NC2CCC(C)CC2)C1,0,0.089036345,21754 -140900,O=C(COc1ccccc1)NCCn1ccc2ccccc21,0,0.19314623,14449 -140903,O=C(O)CC(O)C(=O)O,0,0.11902606,19869 -140922,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1c[nH]c2ccccc12,0,0.14086765,18281 -140926,O=C(Nc1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1,0,0.3889574,5905 -140947,O=C(O)CC(c1ccccc1)n1cccc1,0,0.14977846,17596 -140950,CCc1ccc(NC(=O)c2cc(C(C)C)on2)cc1,0,0.48083648,3884 -140961,Cc1ccnc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.30312833,8677 -140978,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)o1,0,0.5212544,3200 -140982,Cc1cccc(CSC2=NCCN2C(=O)C2CC2)c1,0,0.15779375,17022 -140997,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)o1)CS(=O)C2,0,0.21545771,13017 -141027,CCOCCCNC(=O)C(NC(=O)CNC(C)=O)c1ccc(Cl)cc1,0,0.10751892,20655 -141029,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1,0,0.1786442,15509 -141039,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3cccc(C)n3)C(C)C)ccc21,0,0.12535833,19410 -141051,COc1cc(C2NCc3ccccc3-n3cccc32)ccc1O,0,0.73396015,814 -141075,O=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.37658733,6246 -141086,CCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.111556,20406 -141138,COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F,0,0.2795462,9690 -141141,Nc1nonc1-c1nc2ccccc2n1CCC(=O)O,0,0.17195217,15982 -141149,CC1(C)CC(O)C(CCC(O)c2ccccc2)C(C)(C)N1,0,0.3136031,8273 -141228,COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)cc1,0,0.124201484,19491 -141234,CCC(C)NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OC)cc1,0,0.33005565,7704 -141248,COC(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)on1,0,0.5914644,2164 -141254,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,0,0.17646725,15674 -141286,CC(O)C(=O)NCCOCCOCCNC(=O)C(C)O,0,0.18655981,14890 -141291,COc1nc(C#N)nc(N(C)C)n1,0,0.3032679,8673 -141295,CCOc1ccc2[nH]c(O)c(NC(C)=O)c2c1,0,0.3518834,6973 -141296,COc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1,0,0.2168192,12933 -141298,CS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.099095955,21163 -141311,CC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.12828332,19221 -141333,CCCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.15630406,17124 -141334,CC(Sc1sc(=S)sc1SC(C)C(=O)O)C(=O)O,0,0.3186953,8117 -141343,CC(C)(C)OC(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.06187978,22930 -141344,COc1ccccc1CNS(=O)(=O)c1c(C)noc1C,0,0.18445496,15056 -141395,CCCS(=O)(=O)N1CCCC(C(=O)NCCCOC(C)C)C1,0,0.11902662,19868 -141400,CSc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1,0,0.07689022,22380 -141401,CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0,0.32826486,7775 -141417,CCOc1ccccc1C1N(c2ccc(F)cc2)C(=O)C2CCCN21,0,0.42450064,5034 -141423,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2C)C1,0,0.12747732,19272 -141427,CC1CCC(C(=O)NC(C(=O)N2CCC(N3CCCCC3)CC2)C(C)C)CC1,0,0.05500063,23119 -141434,Cc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1,0,0.32926372,7739 -141455,COc1ccc(C(=O)OCCN=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.16026996,16853 -141461,O=c1cc(-c2ccccc2)c2c([nH]1)CCCC2,0,0.45845938,4335 -141498,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)cc1,0,0.16309251,16640 -141519,CCCCSCCCNC(=O)Nc1cccc(OC)c1,0,0.22836818,12225 -141530,CCCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.11374222,20250 -141535,C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.18835007,14775 -141539,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccco1,0,0.18657081,14888 -141554,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1,0,0.14519829,17938 -141564,O=C(O)C1CC(=O)N(Cc2ccc(F)cc2)C1,0,0.12083457,19743 -141587,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.17392719,15848 -141590,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(OC)cc1,0,0.44988057,4529 -141596,COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1,0,0.15209916,17419 -141598,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(Cl)c2)c1C,1,0.75053453,704 -141610,O=C(C(NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.38414094,6018 -141615,Cc1ccc2c(c1)N(CC(=O)O)C(=O)CO2,0,0.14959346,17607 -141691,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.09700118,21310 -141708,Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1F,0,0.5072557,3416 -141709,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3,0,0.2648239,10370 -141717,COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC,0,0.26806465,10206 -141718,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OCC,0,0.13046236,19043 -141737,CC1CCN(CCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1,0,0.4648531,4212 -141749,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCc1ccco1,0,0.12250547,19623 -141752,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.07683771,22383 -141757,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1,0,0.24243215,11458 -141775,CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,0,0.18682644,14874 -141789,Clc1cccc2sc(N3CCCCC3)nc12,0,0.49758592,3596 -141820,Brc1ccc2[nH]ncc2c1,0,0.24758662,11193 -141830,C=CCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.24195608,11489 -141838,CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1,0,0.2259271,12374 -141863,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,1,0.31782013,8146 -141874,CCC(C)NC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.03408149,23388 -141879,CS(=O)(=O)c1ccc2nc(N)sc2c1,0,0.22238539,12569 -141890,CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1,0,0.124188624,19493 -141921,Cc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1,0,0.20268172,13855 -141925,CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH][nH]2)CC1,0,0.08857999,21787 -141930,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.21595296,12992 -141931,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1,0,0.5870273,2219 -141932,N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1cccnc1,0,0.3067735,8529 -141964,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.163261,16629 -141972,CC(C(=O)NCCC1=CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.14676905,17814 -141973,Cc1nc2sc(C(c3ccccc3)N3CCC(O)CC3)c(O)n2n1,0,0.40882954,5403 -141975,Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1,0,0.476188,3979 -141976,Cc1ccc(-n2ncc3c(=O)[nH]cnc32)c(C)c1,0,0.41303667,5305 -141998,CCCCOC(=O)Nc1nccs1,0,0.17423615,15824 -142008,O=c1sc(Nc2ccccc2)nc2ccsc12,0,0.7038391,1077 -142021,CCn1c(=S)ccc2ccc(OC)cc21,0,0.38149458,6089 -142028,Cc1ccc2nc3n(c(=O)c2c1)CCC3,0,0.28923538,9262 -142058,CCOC(=O)c1cccnc1SCC(=O)NC(C)CC,0,0.097819015,21257 -142061,COc1ccc(NS(=O)(=O)c2ccc(OC)c3ccccc23)cn1,0,0.5309049,3059 -142103,Cc1cc(Oc2ccc(=O)n(C)n2)nc(Oc2ccc(=O)n(C)n2)n1,0,0.49767107,3594 -142131,COc1ccccc1OCC(O)Cn1nc(C)cc1C,0,0.1331331,18868 -142146,CCc1ccccc1N(C(=O)c1cccs1)C1C=CS(=O)(=O)C1,1,0.2069032,13560 -142162,CCOC(=O)N1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.41430208,5277 -142181,CC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.23930393,11643 -142182,CCCNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.11174143,20394 -142220,Cc1ccc(N(C(=O)CC2NC(=O)NC2=O)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.10001144,21099 -142226,O=C(O)CCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.18238936,15220 -142243,COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1,0,0.19587652,14263 -142258,CC(C)CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C,0,0.24697861,11225 -142282,COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1,0,0.081766404,22143 -142302,Cc1nn(Cc2ccc(C(=O)NC(C)(C)C)o2)c(C)c1Br,0,0.44203588,4672 -142311,Cc1nc(NC(C)C(=O)O)c2nc(C)oc2n1,0,0.28171864,9603 -142356,C=CCN(CC=C)S(=O)(=O)c1ncn[nH]1,0,0.19807348,14137 -142375,CCc1nc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)n2n1,0,0.26138306,10524 -142384,COC1(OC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N,0,0.16280952,16661 -142388,CC(=O)c1c(C)[nH]c(C(=O)NCCN2CCC(C)CC2)c1C,0,0.20379479,13769 -142393,CCN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.22738098,12281 -142397,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0,0.19835556,14117 -142408,O=c1[nH]ncc2c3ccccc3n(Cc3ccccc3F)c12,0,0.6080877,1987 -142414,O=C(NCCN1CCOCC1)c1csc2c1CCCC2,0,0.14935338,17632 -142419,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,0,0.22429116,12468 -142442,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCOC)cc3)c(=O)c2=O)CC1,0,0.11389105,20237 -142451,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)cc(OC)c1OC,0,0.20074241,13972 -142479,CCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1,0,0.3537873,6902 -142480,CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1,0,0.16648482,16399 -142496,COC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27448446,9934 -142525,COC(=O)c1cc2sccc2n1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.40314743,5542 -142534,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1,0,0.1700922,16116 -142580,CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.61128825,1953 -142582,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Br)cc4)cnc32)c1,0,0.3834596,6036 -142584,CCOC(=O)c1c(C)c(C(=O)NCc2cccs2)c(C)n1CC,0,0.32534134,7876 -142587,CCOC(=O)c1sc(=S)n(-c2cccc(OC)c2)c1N,0,0.3902014,5872 -142596,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.26700383,10245 -142610,C#CCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.10164375,20994 -142626,O=C(O)CCCCCNCc1ccncc1,0,0.17682005,15641 -142628,Cc1ccc(OCCn2ccc(=O)[nH]c2=O)cc1C,0,0.20688717,13563 -142642,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1,0,0.04919766,23231 -142644,COc1cccc(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.14455776,17980 -142648,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1,0,0.19111791,14588 -142651,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccccn2)CC1,1,0.63081896,1726 -142659,CN(Cc1ccccc1)C(=O)CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O,0,0.19407918,14375 -142664,CCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.14215598,18172 -142670,Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25688612,10724 -142689,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccccc2OC)c2ccco2)cc1,0,0.21931683,12759 -142690,CC(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.20325093,13809 -142695,O=C(C1CC1)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.16884212,16205 -142698,CCCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.15303361,17355 -142700,CCCCOC(=O)c1ccc(NC(=O)c2ocnc2C)cc1,0,0.22384939,12491 -142739,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1,0,0.07835929,22319 -142768,O=S1(=O)N=CN(Cc2cccc(F)c2)c2ccccc21,0,0.22935079,12168 -142788,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.09388494,21483 -142813,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.40494797,5494 -142830,COc1ccc(NC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.119351365,19845 -142835,COc1ccccc1C(=O)NCCn1ccc2ccccc21,0,0.30330145,8670 -142845,CCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.2499871,11060 -142885,COc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,0,0.21603343,12987 -142917,COCON1C(=O)CN(C(C)=O)C1c1ccc(Cl)cc1Cl,0,0.11448833,20197 -142944,Cc1cc(=O)oc(C)c1C(=O)O,0,0.13379636,18803 -142945,O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.23050028,12094 -142951,COc1cccc(C2=NOC(C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1OC,0,0.35564137,6845 -142960,Cc1c(N(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.27404922,9959 -142961,COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.30954587,8419 -142970,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,0,0.105122,20776 -142991,C=CCN(C(=O)Cn1c(C(=O)OC)cc2oc(C)cc21)c1ccccc1,0,0.22968392,12149 -143006,Cc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1,0,0.44876713,4551 -143009,COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3706381,6426 -143014,O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCCCC1,0,0.25448912,10842 -143023,C=C(C)Cn1c(CCCNC(=O)CCC)nc2ccccc21,0,0.10273128,20930 -143042,Cc1cccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1C,0,0.15204848,17423 -143046,CCOc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC,0,0.12287109,19600 -143048,CCOc1ccc(-n2cc(C(=O)N3CCN(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.26111564,10534 -143049,CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1N,0,0.4116469,5341 -143054,CCOC(=O)C1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC1,0,0.06244537,22911 -143056,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCC(C)CC2)C1=O,0,0.1744554,15807 -143059,Cc1oc(C)c(C(=O)NCCCC(=O)O)c1C(=O)NCCCC(=O)O,0,0.14341784,18065 -143064,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1,0,0.24034649,11593 -143081,Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1,0,0.53078943,3061 -143088,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.29585817,8979 -143092,CC(C)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.21837245,12834 -143112,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC,0,0.2544223,10848 -143164,CCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.12932202,19135 -143173,CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,0,0.1774717,15581 -143176,CCOC(=O)c1c(C)c(C(=O)NCc2ccccc2OC)c(C)n1C,0,0.283149,9531 -143180,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.23547547,11827 -143183,CN(c1ccc(Cl)cc1)c1cc(=O)n(C)c2ccccc12,0,0.6616951,1448 -143209,CCCC(CCC)C(=O)NCCN1CCOCC1,0,0.13932936,18392 -143232,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1,0,0.22485888,12435 -143236,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)CC1,0,0.12563431,19393 -143243,COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1Cl,0,0.14716351,17779 -143248,CCOC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.20213163,13890 -143251,CCOc1ccccc1NS(=O)(=O)c1c(C)noc1C,0,0.2670296,10243 -143255,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.28068098,9654 -143274,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CC2)CC1,0,0.17836352,15529 -143278,C=CC(=C)CC(NC)c1ccccc1,0,0.31279474,8301 -143282,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3)n2)cc1,0,0.102905005,20919 -143294,CC(C)(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.30816928,8460 -143323,CCOC(=O)c1cc(C)[nH]c(=S)c1C#N,0,0.22717778,12293 -143330,COc1ccc(OC)c(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.07595906,22417 -143376,COc1ccc(-c2cn3c(C)c(C(=O)NCCN4CCOCC4)sc3n2)cc1,0,0.48142675,3873 -143380,COc1cccc(-n2ccnc2SCC(=O)NCc2ccccc2)c1,0,0.12660861,19338 -143405,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Br,0,0.2824338,9568 -143420,Cc1ccc(C)c(NS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.3970551,5702 -143424,COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1,1,0.69832605,1116 -143428,COc1ccc(-n2c(=O)cc(N3CCc4ccccc43)[nH]c2=O)cc1,0,0.3417968,7302 -143472,CCCCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.35233924,6955 -143539,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1,0,0.24606451,11263 -143543,COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.1303419,19054 -143562,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)O)c(C)n3n2)c1,0,0.33850405,7419 -143570,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCCC1,0,0.09067083,21662 -143588,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.2771855,9795 -143603,Clc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1,0,0.51643795,3287 -143604,COc1ccc(F)cc1S(=O)(=O)NC(Cc1ccccc1)C(N)=O,0,0.15158036,17450 -143614,CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.4047526,5499 -143631,CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.103741504,20873 -143648,CCOC(=O)c1nnn(CC(=O)Nc2ccccc2OC)c1C(=O)OCC,0,0.1831284,15172 -143654,Cc1ccc2[nH]c(=S)cc(C)c2c1,0,0.42604434,5005 -143681,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1,1,0.44992492,4527 -143698,COCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.068744145,22725 -143699,Cc1ccc(NC(=O)Cn2cccc2)c(Br)c1,0,0.09691973,21317 -143700,CCCCNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.10697182,20683 -143701,Cc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.17554958,15730 -143728,COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1,0,0.3901819,5873 -143735,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.17696218,15632 -143744,CCCc1cc(=O)n2[nH]c(C)cc2n1,0,0.16676421,16377 -143766,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1,0,0.09953902,21133 -143778,CCOC(=O)c1c(C)c(C(=O)NC2CCCCCC2)c(C)n1C,0,0.22575544,12381 -143807,CC1C=CCC2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)C12,0,0.24991044,11064 -143808,Cc1ccc(CCNC(=O)C2CCC(=O)N2C(C)C)cc1,0,0.0918042,21590 -143818,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2cc(Cl)ccc21)NCC1CCCO1,0,0.1936447,14410 -143821,CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.17558569,15725 -143828,CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1,0,0.29929808,8845 -143839,Cc1cc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)no1,0,0.13565502,18671 -143867,CCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.0924727,21557 -143873,CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S,0,0.21482028,13060 -143899,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12452598,19462 -143903,CCCCC(NC(C)=O)c1nc2ccccc2n1CCC,0,0.23144676,12036 -143907,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)c1,0,0.03756755,23372 -143933,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1,0,0.38058487,6120 -143978,COC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.10776456,20640 -144001,COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.33195642,7643 -144016,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCOC)cn2C,0,0.14548902,17911 -144026,Cc1cc(=S)[nH]c2ccccc12,0,0.31269032,8308 -144035,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1,0,0.167201,16348 -144055,Cc1ccc(C)c(-n2c(N)c(C(N)=O)sc2=S)c1,0,0.517757,3254 -144082,CCOC(=O)N1CCN(c2ccc(C(=O)c3cccc(F)c3)cc2)CC1,0,0.22875673,12196 -144089,CCn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21,0,0.14300051,18094 -144091,CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.33506417,7528 -144103,CCC1Oc2ccccc2N(CC(=O)NCCN2CCc3ccccc3C2)C1=O,0,0.21954916,12744 -144123,CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.1643638,16547 -144134,COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)c1,0,0.4906887,3713 -144149,COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4Cl)cnc32)c1,0,0.3771797,6232 -144163,COc1ccc(NC(=O)C2CC(c3ccc(OC)c(OC)c3)=NO2)cc1OC,0,0.34563202,7179 -144176,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=NCCCO,0,0.2606508,10554 -144206,CCCCC1(CC)C(=O)NC(=O)NC1=Nc1ccc(OC)cc1,0,0.17994921,15404 -144211,Cc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.3135805,8275 -144238,CCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1,0,0.21303958,13171 -144239,CC(C)NCC(O)COc1c(F)cc(Br)cc1F,0,0.24094743,11559 -144245,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1)c1cccc(C)c1,0,0.16631587,16409 -144251,COC(=O)c1cc2sccc2n1CC(=O)Nc1cccc(SC)c1,0,0.2535079,10887 -144264,COc1ccc(C2=NOC(C(=O)NC(C)(C)C)C2)cc1,0,0.29980978,8818 -144313,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(F)cc2)cc1Cl,0,0.36247587,6656 -144332,CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.090421714,21684 -144337,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cccc(Cl)c2C)c1C,1,0.7191809,941 -144342,COc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1,0,0.31632686,8190 -144346,COc1ccccc1CN1C(=O)C2CC=CCC2C1=O,0,0.19605035,14259 -144384,O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(Cl)c1,0,0.28480142,9462 -144387,COc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.11467961,20186 -144430,O=S(=O)(NCc1ccccc1)c1cnc[nH]1,0,0.19778685,14150 -144441,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC,0,0.33479166,7538 -144452,COc1cc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.24450082,11350 -144461,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1,0,0.09775797,21263 -144474,COc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.22935325,12167 -144480,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.7040858,1073 -144523,O=C(NCc1cccnc1)Nc1cccc(NC(=O)NCc2cccnc2)c1,0,0.24698903,11223 -144526,CC1(C)Cc2ccccc2C(=NCCCC(=O)O)N1,0,0.16382799,16580 -144531,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.21795934,12855 -144559,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1F,0,0.36454603,6587 -144562,COC(=O)c1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.3098228,8409 -144564,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.82947814,321 -144602,COc1cccc(C2=NOC(C(=O)NC(C)(C)C)C2)c1,0,0.30693293,8516 -144613,COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC,1,0.7357602,803 -144618,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.21370003,13128 -144619,Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21,0,0.8489889,259 -144641,O=C(NCc1ccccc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.1637417,16587 -144652,CCc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,0,0.27615312,9853 -144663,O=C1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.2132125,13161 -144672,CCC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.14257307,18133 -144693,Cc1ccc(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1C,0,0.45101187,4500 -144694,CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0,0.3816292,6086 -144705,CC(C)CNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.32595477,7846 -144707,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1,0,0.09759082,21272 -144716,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)O,0,0.10179378,20984 -144730,Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1,0,0.22593787,12373 -144734,CC(NC(=O)c1cccc(F)c1)C(c1cccs1)N1CCN(C)CC1,0,0.058382962,23028 -144743,COc1cc2[nH]c(=O)n(CCCC(=O)NCCc3ccccc3)c(=O)c2cc1OC,0,0.09019711,21697 -144753,CCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.18450588,15051 -144770,CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1,0,0.17985481,15408 -144782,Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.225566,12395 -144792,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCN(C)CC2)o1,0,0.12896223,19172 -144829,CCCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.1452368,17935 -144837,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccccc2Cl)CC1,0,0.13877569,18424 -144844,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC(C)C)c(=O)c3c2)c1,0,0.22064722,12667 -144847,Cc1nc2sc(C(c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.5389164,2945 -144858,O=C(Nc1cccnc1)c1noc2c1CCCC2,0,0.1526395,17391 -144877,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3C)ccc21,0,0.1530467,17353 -144898,COc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.17023745,16108 -144916,FC(F)(F)Oc1ccc(Nc2nc3ccccc3o2)cc1,0,0.58868426,2198 -144918,CSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2,0,0.2917405,9152 -144963,Cc1cc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc2n1C,0,0.42525592,5019 -144969,O=C1CN(C(=O)c2ccco2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1,0,0.37576103,6271 -144990,CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc(C)n2)cc1,0,0.06017002,22982 -145008,CCOCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.18423122,15080 -145062,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(CC)CC)C1,0,0.11772269,19975 -145065,Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc3C2)[nH]c1=O,0,0.40201437,5565 -145130,CCCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.12837565,19214 -145139,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ccc2ccccc21,0,0.5603975,2626 -145183,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCC4)cnc32)cc1C,0,0.22875616,12198 -145187,CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.20227972,13879 -145213,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCCC1,0,0.2229568,12537 -145220,CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1,0,0.48819906,3766 -145234,COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl,0,0.63507426,1679 -145238,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CC(=O)O,1,0.44949728,4537 -145270,COc1cc(C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.17774339,15559 -145280,CCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C,0,0.33914834,7403 -145331,COCc1cc(C)c(C#N)c(=S)[nH]1,0,0.29370216,9069 -145349,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2)cc1,0,0.09517326,21418 -145387,CC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.10553643,20758 -145395,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)cc1,0,0.37863883,6184 -145400,CCOC(=O)Nc1ccc2c(c1)Sc1ccccc1N2C(=O)CCN1CCOCC1,0,0.45834708,4337 -145402,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.15789136,17015 -145412,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)cc2)C3C1=O,0,0.14737527,17758 -145436,O=C(O)CCN=C1CCCc2ccccc2N1,0,0.15784726,17018 -145502,CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccccc1,0,0.19506094,14315 -145520,CCOC(=O)C1CCCN(C(=O)Cn2cccc2C(=O)c2ccccc2)C1,0,0.066108614,22815 -145526,Cc1ccc2ncnc(NCCCN3CCOCC3)c2c1,0,0.25966537,10594 -145531,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCC(C)C,0,0.113204144,20297 -145532,CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1,0,0.13132016,18982 -145534,CCC(C)NC(=O)Cn1cnc2sc(C)cc2c1=O,0,0.08365187,22041 -145536,COC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.25607276,10759 -145575,CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nnnc2N1,0,0.36295766,6641 -145581,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C,0,0.091447785,21614 -145587,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C(C)C)cc1,0,0.20797603,13490 -145614,Cc1ccc(-c2nc(CSCC(=O)N3CCCC3)c(C)o2)cc1,0,0.11879851,19882 -145615,Cc1cc(C)n(-c2nnc(C)n2N)n1,0,0.04804532,23248 -145627,CCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nnc(-c2ccccc2)n1,0,0.20278089,13851 -145654,CC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.3445283,7216 -145666,NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12,0,0.13955364,18379 -145671,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.1404888,18310 -145678,Cc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,0,0.20847762,13454 -145682,CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(CCC)(C1)C2=O,0,0.118411355,19914 -145689,COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,0,0.17641245,15676 -145719,O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)Nc1ccccc1F,0,0.11847065,19905 -145726,CCOC(=O)c1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)CCCC3,0,0.5591578,2647 -145741,COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1,0,0.29699504,8937 -145772,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1513842,17469 -145850,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.19401619,14384 -145878,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1,0,0.2844377,9480 -145880,Cc1cc(=O)c2ccccc2[nH]1,0,0.26650596,10266 -145883,Cc1cc(=O)n2nc(N3CCCC3C(=O)NCCCN3CCCCC3)sc2n1,0,0.13633542,18622 -145884,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccnc2)CC1,0,0.23182228,12015 -145887,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2s1,0,0.036494866,23378 -145892,COc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.24871047,11125 -145908,CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N,0,0.34644613,7156 -145919,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1,0,0.25742972,10698 -145927,Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.28728575,9345 -145944,CCOc1nc(-c2ccccc2O)nc2ccccc12,0,0.73842585,785 -145961,Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1,0,0.44866362,4553 -145962,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)c1,1,0.6643677,1422 -145976,COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1,0,0.43956953,4724 -145983,COc1ccc(OC)c(S(=O)(=O)NCc2csc(-c3ccccc3)n2)c1,0,0.30548364,8576 -146005,CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccccn1,0,0.11314563,20301 -146007,O=C1NCCN1Cc1ccccc1F,0,0.13948256,18383 -146023,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3cccnc3)CC2)c(C)o1,0,0.26527414,10333 -146043,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1cc(OC)ccc1OC,0,0.3398368,7376 -146062,Cc1cc(=O)n2[nH]c(-c3ccccc3Cl)cc2n1,0,0.41652417,5221 -146063,COc1ccc(N2CCN(C(c3ccco3)c3sc4nc(C)nn4c3O)CC2)cc1,0,0.57325566,2425 -146069,Cc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,0,0.35988906,6734 -146079,Clc1cc(Cl)c2nc(N3CCCCC3)sc2c1,0,0.6879341,1209 -146080,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)CC1,0,0.16160579,16743 -146111,CCCCC(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.06246103,22910 -146116,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.1379142,18503 -146145,CC(C)CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.07809735,22333 -146149,CCCS(=O)(=O)N1CCCC(C(=O)NCCCOCC)C1,0,0.12289955,19596 -146153,CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.5168606,3274 -146203,CCCOC(=O)NC(CC)COC(=O)Nc1cccc(C)c1C,0,0.17401561,15844 -146212,CCCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.16010563,16862 -146221,O=C1CSc2ccccc2N1Cc1ccccc1F,0,0.42017496,5138 -146261,CC(C)OC(=O)c1cc2ccccc2oc1=O,0,0.22654706,12327 -146272,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.1765108,15672 -146279,O=C(O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.09289356,21541 -146301,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.35256344,6946 -146319,O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.25301242,10910 -146365,CCCCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,0,0.07777277,22347 -146382,CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,0,0.25018522,11053 -146417,O=C(O)c1ccc(CSCc2ccccc2F)o1,0,0.14769031,17744 -146452,CCOc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.07918659,22278 -146473,Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,0,0.4023825,5557 -146517,CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,0,0.1162044,20081 -146553,COc1cc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.31088632,8381 -146561,CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1,0,0.20355766,13782 -146564,CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O,0,0.09391774,21481 -146605,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(NC(C)=O)c4)sc3n2)cc1,0,0.6376585,1657 -146625,CC(C)c1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.17012475,16113 -146630,CC(C)(C)c1csc(N(CCC#N)CCC#N)n1,0,0.38178802,6079 -146648,CCCCOC(=O)c1ccc(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)cc1,0,0.147942,17730 -146649,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)o3)cc12,0,0.17779943,15556 -146660,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1,0,0.31946626,8091 -146668,CCCN(CCC)CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.08400004,22012 -146698,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1,0,0.1998303,14032 -146740,COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O,0,0.77024436,589 -146754,Cc1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)no2)cc1,0,0.2652612,10334 -146770,Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.14342088,18064 -146771,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1C,0,0.29175547,9151 -146776,Cc1cc(C(=O)NC(C)C)on1,0,0.14988607,17584 -146786,O=C(O)CSC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.12763171,19262 -146793,CCOc1ccc(CN(CCO)CCO)cc1C(=O)OC,0,0.21753453,12880 -146796,CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.23450926,11874 -146817,CCN1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,0,0.10495707,20796 -146823,CCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.117418095,20000 -146824,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.11962011,19824 -146842,Cc1ccc(CCN2CC(C(=O)NC3CCCC3)CC2=O)cc1,0,0.1104343,20470 -146844,COc1cccc(C2=NOC(C(=O)Nc3cccnc3)C2)c1,0,0.26304144,10452 -146871,CC1Cc2ccccc2N1C(=O)c1cnc2ccccn2c1=O,0,0.30865893,8441 -146895,COC(=O)c1cn[nH]c1N,0,0.15414658,17277 -146902,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCC1CCCO1,0,0.045227338,23289 -146907,C=CCNS(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N,0,0.30770946,8478 -146933,CCOc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.63907164,1651 -146934,CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.18589339,14944 -146936,Cc1ccc2cc3cc(C(=O)NCc4ccco4)oc3nc2c1,0,0.5858513,2235 -146940,CCc1nnc(NC(=O)NCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.15954782,16895 -146952,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cccc(OC)c3)ccc21,0,0.19294363,14462 -146957,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(C(F)(F)F)cc2)c1O,0,0.61573136,1895 -146965,O=C(O)CCCCCNS(=O)(=O)c1c(Cl)cccc1Cl,0,0.19210938,14525 -146977,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.27645233,9831 -146993,NC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1,0,0.16477501,16510 -147001,Cc1[nH]nc2c1C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.36256066,6654 -147002,CCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2,0,0.48542398,3813 -147025,CC#CCCCC(=O)Nc1ccc(C(=O)O)cc1,0,0.07020247,22674 -147026,Cn1c(=O)cc(OCCCC(=O)Nc2ccccn2)c2ccccc21,0,0.23622829,11795 -147034,CC(C)Oc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1,0,0.19195986,14534 -147042,CCCCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.11394867,20232 -147043,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(Cl)c1)C(=O)NCCOC,0,0.34345043,7253 -147057,CCOc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.24481241,11332 -147071,COC(=O)c1ccc(CSc2ncnc3c2oc2ccccc23)o1,0,0.53095746,3057 -147080,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cc(C(=O)O)ccc3C)ccc21,0,0.18043813,15367 -147089,COc1ccc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc1OC,0,0.45739332,4351 -147096,CCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O,0,0.18615384,14926 -147117,CCCc1[nH]nc2c1C(c1ccc(O)cc1OCC)C(C#N)=C(N)O2,0,0.17437658,15816 -147172,COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.30341303,8661 -147179,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.079135165,22279 -147233,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1,0,0.25642884,10740 -147251,COCC(=O)NCCc1nc(-c2ccccc2)cs1,0,0.15548365,17186 -147253,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1,0,0.20185974,13909 -147265,COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl,0,0.28735584,9342 -147284,CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,0,0.24129367,11539 -147315,Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1,0,0.37271523,6363 -147323,CCOC(=O)C1CCN(C(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.057485797,23056 -147337,COCC(C)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.32694998,7815 -147348,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C)c1=O,0,0.081316836,22162 -147349,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1,0,0.17613281,15695 -147354,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.117552154,19990 -147363,NC(=O)C1(N2CCCCC2)CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,0,0.13387753,18794 -147375,CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C,0,0.20896372,13429 -147394,CC(C)(C)OC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.121825136,19679 -147404,COCCNC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.09882073,21186 -147421,COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC,0,0.48993248,3738 -147433,CSC1=NCCN1C(=O)c1cccc(Br)c1,0,0.21439795,13084 -147448,O/N=C1\CC/C(=N\O)c2nn(-c3ccc(Cl)cc3Cl)nc21,0,0.6951582,1148 -147456,O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2ccccn2)CC1,0,0.4170734,5208 -147460,O=C(CCCNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.086181216,21905 -147467,C=C(C)C1Cc2nc(N)nc(C)c2C1,0,0.22791252,12248 -147482,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.26256222,10475 -147493,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2393673,11638 -147499,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)no1,1,0.19134203,14572 -147504,O=C(COc1ccccc1Br)c1ccc(O)cc1O,0,0.5061828,3434 -147512,O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCN(c2ccccn2)CC1,0,0.7718947,582 -147515,CCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1,0,0.3067749,8528 -147536,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.24262321,11450 -147545,CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12,0,0.4663768,4180 -147574,O=c1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccco1,0,0.6274175,1759 -147575,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.07455709,22482 -147576,COc1ccc(-c2noc(CCC(=O)NCc3cc(Br)ccc3OC)n2)cc1,0,0.21709743,12917 -147580,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccs1,0,0.3347169,7545 -147602,Cc1oc(-c2cccc(Cl)c2)[n+]([O-])c1C,0,0.516861,3273 -147624,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.43687513,4781 -147635,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1,0.8498654,254 -147639,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,0,0.24658321,11247 -147661,CCOc1ccc(NC(=O)N2CCN(CC)CC2)cc1,0,0.16804637,16269 -147664,O=C(O)c1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1O,0,0.3051716,8587 -147670,Cc1ccc(N)c(C(=O)CCCCC(=O)O)c1,0,0.20999664,13355 -147712,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccn1,0,0.17533,15747 -147719,COc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.16004004,16865 -147759,COc1ccccc1Nc1nc(C)cc(=O)[nH]1,0,0.25822103,10668 -147760,CC(=O)c1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.19020383,14642 -147771,CCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,0,0.11946948,19834 -147795,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1,0,0.15858623,16962 -147797,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.13726299,18554 -147804,CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.2076261,13513 -147806,c1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.36897883,6464 -147815,CCNC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.048852682,23235 -147820,O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.45569977,4389 -147823,CCc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.09445898,21455 -147843,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.183117,15174 -147853,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.13550335,18679 -147861,CCOC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(OCC)ccc1OCC,0,0.20596366,13625 -147864,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1,0,0.2146707,13067 -147905,O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl,0,0.12984781,19089 -147908,COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1OC,0,0.054917898,23120 -147916,COc1ccc(NC(=O)c2cccs2)cc1OC,0,0.15399224,17287 -147918,CC(=O)NCc1cccc(CNC(C)=O)n1,0,0.2033208,13804 -147922,CCCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.39489353,5752 -147924,COc1ccccc1-n1nnnc1SCC(=O)NC1CCCC1,0,0.11324348,20290 -147991,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2F)CC1,0,0.13296813,18886 -147998,COc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.29507956,9009 -148004,COc1cccc(C(=O)Nc2c(C)n[nH]c2C)c1,0,0.22548921,12399 -148057,CCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1,0,0.15870869,16949 -148068,OCC#CCSc1nnc(-c2ccccc2Br)o1,1,0.23815379,11693 -148084,CCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1,0,0.26312432,10443 -148101,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,1,0.21116932,13292 -148102,COc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.20210253,13894 -148114,COc1ccc(OC)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.15764423,17032 -148124,Cc1n[nH]c(C)c1Cc1ccc(C(=O)O)cc1,0,0.17690809,15636 -148136,Nc1cc(C(=O)O)ccc1N1CCCCCC1,0,0.17025042,16106 -148145,Nc1nnc(COc2cccc(C(F)(F)F)c2)s1,0,0.25858134,10652 -148155,COc1ccc(NC(=O)CCCN2C(=O)CCC2=O)cc1Cl,0,0.08573892,21923 -148159,O=C1CC(N2CCN(c3ccc(C(=O)c4ccc(F)cc4)cc3)CC2)C(=O)N1,0,0.3045975,8609 -148162,COc1ccccc1OCCCn1c(=O)oc2ccccc21,0,0.39673817,5711 -148168,COCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.13880654,18423 -148176,CCC(=O)c1ccccc1OCCSc1nc(C)cc(=O)[nH]1,0,0.34767967,7109 -148181,COc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.46089393,4285 -148190,CCOC(=O)c1oc2cc(OCC(N)=O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.24923141,11092 -148199,CCOC(=O)c1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1,0,0.17438766,15814 -148213,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccn1,0,0.25034356,11049 -148218,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N2CCCc3cccc1c32,0,0.16210139,16713 -148234,CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1,0,0.45194134,4480 -148242,Oc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1,1,0.72748315,878 -148265,O=C(NCc1ccco1)c1cc2ccc(O)cc2oc1=O,1,0.38510025,5994 -148271,N#Cc1cnn(Cc2ccc(Cl)cc2)c1N,0,0.6949325,1150 -148280,O=C(Oc1ccc(Cl)cc1N1C(=O)CCC1=O)c1ccco1,0,0.18893413,14731 -148285,Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1,0,0.30713442,8506 -148302,COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Cl)n1,0,0.34086862,7347 -148328,Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1,0,0.46300316,4251 -148351,CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2,0,0.5171265,3266 -148355,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.1318203,18950 -148372,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.13371813,18812 -148390,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCC2(CC1)OCCO2,0,0.19159451,14555 -148391,CCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.24443659,11354 -148415,NC(=O)C1CCN(C(=O)CSc2ccccn2)CC1,0,0.064079285,22866 -148417,CSc1nc(N2CCOCC2)c2c3c(sc2n1)CCC3,0,0.6143767,1914 -148425,COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCC1,0,0.18092687,15324 -148428,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2nc(CCCO)nc2N1,0,0.18265107,15204 -148430,CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)C1,0,0.16334856,16623 -148444,Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1,0,0.5691259,2485 -148448,CCCn1nnc(NC(=O)COc2ccccc2Cl)n1,0,0.15116563,17490 -148450,Fc1cccc(F)c1CN1CCN(c2ncccn2)CC1,0,0.17221914,15972 -148452,CS(=O)(=O)Nc1ccccc1C(=O)NC1CC2CCC1C2,0,0.17421822,15829 -148462,COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.26442975,10381 -148469,O=C(O)C1CCCCC1C(=O)NC1CCCCC1,0,0.14882617,17669 -148495,C/C=C(\C)c1nnc(NC(=O)OCC)s1,0,0.35592884,6840 -148500,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.13468166,18739 -148503,Cc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)n(-c2ccccc2)n1C,0,0.31298152,8292 -148514,COc1cccc(OC)c1C(=O)n1nc(C)cc1C,0,0.13603002,18639 -148548,CCN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.10508616,20781 -148556,CSc1ccccc1NC(=O)c1cccnc1,0,0.15860334,16958 -148559,CN1CCN(CCC(=O)Nc2ccccc2Cl)CC1,0,0.18403564,15098 -148578,CCOC(=O)CC(=O)CSc1ncc(C(=O)OCC)c(N)n1,0,0.13344142,18841 -148593,CCc1ccccc1NC(=O)c1ccoc1C,0,0.2179455,12856 -148603,Cc1nnc(SCC(=O)NCc2cccs2)n1-c1ccccc1,0,0.1283882,19212 -148607,COc1ccc(C)cc1S(=O)(=O)NC1CCCCC1C,0,0.17618968,15687 -148612,Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1,0,0.3626404,6650 -148623,CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.2486765,11128 -148630,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(Br)cc2)n(C)c1=O,0,0.26325744,10438 -148650,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1,0,0.1340742,18778 -148659,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1,0,0.16025949,16854 -148706,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.27863726,9723 -148735,CCc1cccc(NC(=O)C2CCCC2)c1,0,0.22202063,12592 -148741,N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccco1,0,0.51999015,3219 -148742,CCc1ccccc1N(CC(=O)OC)S(C)(=O)=O,0,0.193752,14401 -148744,CCS(=O)(=O)CCSc1nc2ccccc2o1,0,0.32588238,7850 -148753,O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F,0,0.65370846,1523 -148776,C=CCn1c(SCCC(=O)O)nnc1-c1cccs1,0,0.11372348,20254 -148785,CN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1,0,0.2667261,10257 -148786,COc1cccc(OC)c1C(=O)N1CCOCC1,0,0.086610146,21882 -148800,CCOc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.17319945,15901 -148804,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1,0,0.27479842,9921 -148809,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccn1,0,0.06676159,22792 -148814,O=C(CCNc1cc(Cl)cc(Cl)c1)c1ccco1,0,0.62463236,1788 -148815,COc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC,0,0.16557005,16449 -148826,CCn1c(SCC(=O)NCc2cccs2)nnc1-c1cccs1,0,0.13896377,18412 -148827,CCOC(=O)CNC(=O)CSc1nc(NCc2ccccc2)nc(N(C)C)n1,0,0.20988546,13363 -148833,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,0,0.16913055,16183 -148841,CC(CC(=O)Nc1ccncc1)c1ccccc1,0,0.14407839,18012 -148846,O=C(Nc1ccc(F)cc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.5924911,2151 -148849,O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1,0,0.35381457,6901 -148860,Cc1cccn2cc(CNc3ccccc3)nc12,0,0.29319012,9098 -148873,CCOCCCNC(=O)N1CCOCC1,0,0.07515809,22457 -148884,O=C(NCC1CCCCC1)c1ccco1,0,0.2254278,12406 -148900,CCOCCCNC(=O)c1ccc(OC)cc1,0,0.17751849,15574 -148916,CS(=O)(=O)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.35452372,6882 -148922,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1,0,0.067076206,22780 -148931,CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.35428798,6889 -148944,COc1c(C(=O)N2CCCC2)ccc2ccccc12,0,0.20367265,13776 -148950,CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.2509097,11019 -148966,CC(C)(C)NC(=O)C1CC(=O)OC1(C)C,0,0.23028894,12109 -148984,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccco2)cc1,0,0.1005226,21072 -149008,CC(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.27901724,9712 -149088,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.1935804,14418 -149091,CCOC(=O)Cc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.28936493,9256 -149111,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16127758,16774 -149115,O=C1CN(c2ccccc2Cl)C(=O)CN1c1ccccc1Cl,0,0.32452372,7905 -149121,CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C,0,0.121333346,19712 -149161,CS(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.42398348,5055 -149170,Cc1occc1C(=O)Nc1cccc2ccccc12,0,0.28513783,9450 -149172,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2N)cc1,0,0.21453139,13077 -149183,CCc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O,0,0.28428507,9494 -149185,CS(=O)(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.060446754,22974 -149234,O=C(NCc1ccccc1Cl)c1cnn2cccnc12,0,0.1376706,18517 -149235,COc1cc(SC)ccc1C(=O)NCC1CCCO1,0,0.12252763,19619 -149237,Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1,0,0.3077315,8477 -149266,O=C(NCc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,0,0.38639992,5965 -149281,CCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.08256763,22093 -149295,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCC1,0,0.14837271,17704 -149303,O=C(c1ccccc1)N1CCN(Cc2ccccc2Br)CC1,0,0.23335016,11929 -149309,CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.31748074,8156 -149331,COc1ccc(F)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.10242991,20942 -149333,O=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.19677202,14209 -149353,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1,0,0.42624664,5002 -149371,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.17534824,15746 -149372,O=c1[nH]c(SCCOc2ccccc2)nc2ccccc12,0,0.488902,3757 -149381,OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.27278993,10009 -149386,COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1,0,0.13747881,18534 -149393,Cc1ccc(C(=O)NCc2ccc(Cl)cc2)o1,0,0.2967726,8942 -149394,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cccs1,0,0.26579994,10309 -149423,Oc1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1,0,0.802784,444 -149426,CC(C)(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.100712076,21060 -149430,CC(C)(O)C#Cc1ccccc1C(=O)NC(CC(N)=O)C(=O)O,0,0.12698142,19310 -149433,COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C,0,0.5152824,3304 -149449,COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.22371072,12502 -149450,Cc1cc(Cl)cc(Br)c1OCCCCn1cncn1,0,0.37640977,6252 -149479,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Cl)cc1,0,0.24444593,11353 -149496,COc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O,0,0.19803977,14141 -149504,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14795542,17727 -149515,COCc1[nH]nc2c1C1(CCSCC1)C(C#N)=C(N)O2,0,0.14690484,17804 -149519,Cc1nnc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)s1,0,0.26953653,10142 -149530,C=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0,0.19884507,14086 -149542,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,0,0.45553714,4400 -149551,COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.14998507,17578 -149556,O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1,1,0.095746666,21374 -149596,CCc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.16310349,16638 -149631,Cc1nc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)sc1C,0,0.330343,7694 -149642,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.5032304,3481 -149653,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.1558823,17159 -149670,O=C(O)c1cc(-c2ccco2)nc2ccccc12,0,0.2541463,10861 -149677,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1,0,0.08669283,21878 -149684,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccccc1,0,0.20042023,13992 -149690,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1,0,0.112681285,20336 -149693,O=C(O)c1cccc(CSc2ncccn2)c1,0,0.12062538,19754 -149704,Cc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1,0,0.36966127,6447 -149707,Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.1244595,19469 -149717,CN(c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.24790032,11176 -149722,O=C(NCCCN1CCCC1=O)c1cccs1,0,0.1089809,20558 -149758,CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3,0,0.55739254,2671 -149766,COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1,0,0.3463647,7157 -149784,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c(C)c1,0,0.11053644,20463 -149813,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,0,0.087866135,21823 -149815,CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.28417513,9499 -149846,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1C,0,0.11103967,20439 -149863,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.29300338,9104 -149874,CC1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)OCO2,0,0.48306987,3847 -149878,O=C(c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.103993304,20855 -149887,COc1ccc(C)cc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.2535645,10883 -149950,Cc1cccnc1NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.26985255,10136 -149952,O=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21,0,0.24619314,11260 -149971,O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Br)cc1,0,0.12620276,19360 -149984,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.06357657,22881 -149988,CC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O,0,0.25293058,10915 -149998,CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.15122597,17486 -150016,CCOc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12,0,0.38945818,5892 -150023,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(SC)n1,0,0.1374329,18539 -150033,O=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.17660418,15662 -150063,COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.18007568,15394 -150081,CCc1sc(NS(C)(=O)=O)nc1-c1ccccc1,0,0.38109514,6104 -150096,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1,1,0.5840835,2259 -150116,CN(Cc1nc2ccccc2n1C)C(=O)c1cccs1,0,0.25459355,10836 -150135,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccco1,0,0.24237885,11464 -150166,COc1cc(C)c(-c2cc(C(=O)O)c(C)o2)cc1C(C)C,0,0.41854003,5175 -150174,Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.19910993,14068 -150180,CCOCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccco1,0,0.166019,16425 -150195,COc1cccc(NC(=O)c2nc3ncccn3n2)c1,0,0.10691815,20685 -150206,N#CCC(=O)NCC1(c2ccccc2)CCCC1,0,0.19289199,14466 -150210,CCCN(CCC)c1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.42830768,4970 -150231,O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1,0,0.1774427,15582 -150240,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.13126636,18987 -150241,COc1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.60576,2011 -150244,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.41826344,5184 -150254,CCCCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.22422577,12472 -150278,COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2,0,0.41154832,5344 -150285,NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1,0,0.6443199,1604 -150299,Cc1ccc(S(=O)(=O)CC(=O)N(C)C)cc1,0,0.23518954,11841 -150314,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccccn2)CC1,0,0.3220215,7991 -150339,CCOc1cc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc(OCC)c1OCC,0,0.6190996,1856 -150344,COCCNS(=O)(=O)c1cc(F)ccc1OC,0,0.2004513,13990 -150360,CCC(CC)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.20754002,13519 -150361,CCOC(=O)/C(C(N)=NC)=C(\O)c1ccccc1,0,0.21640655,12959 -150367,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1,0,0.17774883,15558 -150386,O=C(Nc1ccncc1)c1c(F)cccc1F,0,0.11499534,20162 -150389,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1,0,0.49153545,3695 -150396,COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,0,0.3470785,7133 -150402,COc1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)CC2)cc1,0,0.37588206,6269 -150404,CC(C)(C)c1cc(C(=O)NCc2ccco2)ccn1,0,0.16914587,16181 -150438,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.22837882,12223 -150457,COc1cc(C)c(Cl)cc1S(=O)(=O)NCC1CCCO1,0,0.16780306,16295 -150473,C=CCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.18876009,14741 -150483,COC(=O)NCC1(C)CC(NC(=O)OC)CC(C)(C)C1,0,0.11036083,20473 -150498,COCCNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.29822975,8886 -150506,CCC(C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1,0,0.10785342,20631 -150525,Cc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1,0,0.13515764,18702 -150532,COc1ccc(Cl)cc1NC(=O)N1CCN(CCc2ccccc2)CC1,0,0.33938265,7397 -150546,CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1,0,0.14227785,18160 -150616,CS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.11602714,20094 -150620,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1,0,0.20749944,13521 -150639,C/C=C/c1ccc(OCCCn2cncn2)c(OC)c1,0,0.36920208,6459 -150644,CCOC(=O)N1CCN(c2cc3[nH]c(=S)[nH]c3cc2F)CC1,0,0.28264943,9562 -150645,CCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1,0,0.25836405,10657 -150695,CCCCC(=O)Nc1ccc(NC(=O)CC)cc1OC,0,0.0825704,22092 -150704,CCOC(=O)/C(C(N)=NCCO)=C(/O)c1ccccc1,0,0.18733263,14842 -150731,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccon1,0,0.15244266,17403 -150732,CCCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1,0,0.41378888,5285 -150740,CCCCOC(=O)C1Cc2ccccc2C(=O)O1,0,0.19819476,14127 -150742,CCS(=O)(=O)NCCCc1ccccc1,0,0.2256025,12391 -150751,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1,0,0.23406307,11895 -150777,C=CCSc1nc2c(cc1C#N)CCC2,0,0.41688788,5215 -150782,CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(=O)O,0,0.08299435,22071 -150786,O=C1CN2C(=N1)N(Cc1ccccc1)c1ccccc12,0,0.44091976,4695 -150796,Cc1cccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)n1,0,0.27262416,10018 -150811,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.51893204,3238 -150817,COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.31207702,8341 -150819,COc1cc(C(N)=O)cc(Br)c1OC,0,0.20560114,13649 -150838,CCOC(=O)c1c(C)nn(Cc2ccccc2)c1N,0,0.27705806,9797 -150852,COc1ccc(Cc2nn3c(-c4ccccc4Br)nnc3s2)cc1,0,0.5606748,2618 -150861,COC(=O)CSc1nnnn1-c1cccc2ccccc12,0,0.24506614,11319 -150895,c1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.47228143,4057 -150919,O=C(CCSc1nnc2ccccn12)Nc1ccc(F)cc1,0,0.09492475,21432 -150936,COCc1nnc(NC(=O)CCCOc2ccccc2)s1,0,0.11965055,19822 -150991,CCOC(=O)C1CCCN(Cc2ccccc2OCC)C1,0,0.14548482,17912 -150995,CCOc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.085337095,21947 -151047,CCC(Oc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.08531173,21951 -151062,COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC,0,0.060053263,22989 -151063,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1,0,0.16759595,16311 -151068,Cc1ccc2c(c1C)NC(=O)C2(O)CC(=O)c1ccc2c(c1)OCO2,0,0.4724093,4054 -151082,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.27498725,9911 -151096,CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.3393582,7398 -151144,Cc1cc(C)n(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)n1,0,0.21523497,13031 -151155,C=CCNC(=O)Nc1ccc2oc(C)nc2c1,0,0.2772723,9787 -151181,O=C(NCCc1ccc(F)cc1)N1CCOCC1,0,0.08921791,21743 -151204,CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.24793802,11172 -151239,O=C(Nc1ccc(Br)c(Cl)c1)C1CC1,0,0.22318347,12525 -151247,Cc1ccc(SCCC(=O)N2CCOCC2)cc1,0,0.101302154,21016 -151276,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)C2c1ccc(C)o1,0,0.44911587,4545 -151288,CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1,0,0.48308954,3846 -151302,CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.19221812,14516 -151307,C=CCn1c(SCc2ccccc2)nnc1-c1cccnc1,0,0.104200356,20846 -151316,COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.51267,3342 -151326,COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2,0,0.30972078,8413 -151327,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(C)=O)n2C,0,0.32551637,7866 -151329,CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.11763055,19980 -151343,COCCCn1c(-c2ccccc2Cl)n[nH]c1=S,0,0.21933419,12756 -151358,COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1,0,0.13361783,18822 -151365,CCCS(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.17599124,15706 -151418,CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.2084108,13457 -151426,CCN(CC)c1ccc(NC(=O)c2ccco2)c(C)c1,0,0.42440516,5038 -151467,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.09096867,21643 -151475,NS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1,0,0.3889975,5904 -151480,CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.2645366,10379 -151485,Cc1ccc(S(=O)(=O)N(C)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.312172,8337 -151490,CCOc1ccccc1C(=O)Nc1ccccc1O,0,0.3347294,7543 -151522,Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CC(C)C2,0,0.57854813,2344 -151537,O=C(NCc1ccco1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12,0,0.6729001,1339 -151561,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.13748214,18533 -151568,CCOC(=O)C1CCCN(C(=O)c2ccccc2NC(C)=O)C1,0,0.063946925,22869 -151578,COC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(C)C,0,0.10248203,20938 -151589,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,0,0.10260139,20934 -151604,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1,0,0.24241802,11461 -151613,CCC(=O)c1ccccc1OCCN1C(=O)NC(C)(C)C1=O,0,0.22794431,12247 -151635,O=C1Nc2ccccc2C1(O)Cc1ccncc1,0,0.18229528,15225 -151661,COC(=O)c1ccc(C(=S)N2CCOCC2)cc1,0,0.15482551,17233 -151672,O=C(/C=C/Nc1ccc(F)cc1)c1ccco1,0,0.5233647,3162 -151718,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl,0,0.34395474,7240 -151738,Cn1c(=O)c2c(nc(NCc3ccco3)n2C)n(C)c1=O,0,0.24896432,11107 -151752,COc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC,0,0.33143815,7661 -151756,CC(C)n1c(NCc2cccs2)nc2ccccc21,0,0.34316376,7265 -151776,COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.34766737,7110 -151805,Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCC4,0,0.5229449,3171 -151832,O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12799138,19241 -151835,O=C(Nc1c(F)cc(F)cc1Br)c1cccnc1,0,0.2110704,13298 -151836,CC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.2825292,9565 -151866,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1C,0,0.106522515,20707 -151887,COc1ccc(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)cc1OC,0,0.20731872,13528 -151898,N#CC1=C(N)Oc2cc3c(cc2C1c1ccc(Cl)cc1)OCO3,0,0.8641291,200 -151910,O=C(Cc1cccs1)Nc1ccon1,0,0.17138228,16014 -151924,O=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.39647663,5717 -151929,CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.14303194,18091 -151931,Cc1cc(=O)[nH]c(SCC(=O)Nc2nnc(CC(C)C)s2)n1,0,0.17166011,16000 -151958,O=C(NC1CCCCCCC1)c1ccco1,0,0.17766076,15563 -151964,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.17532574,15748 -151970,Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1,0,0.47542706,3989 -152032,COc1ccccc1Cc1noc(-c2cc(Cl)ccc2OC)n1,0,0.39243785,5812 -152033,COc1cc2c(OC)cccc2cc1C(=O)O,0,0.17464148,15794 -152048,Cc1cnc(NC(=O)C2CCCO2)s1,0,0.32282624,7965 -152059,CCOC(=O)C(O)(c1ccc(N(CC)C(=O)OC)cc1)C(F)(F)F,0,0.20726264,13532 -152061,CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1,0,0.15628436,17126 -152075,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1,0,0.10325242,20904 -152091,CCOc1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1,0,0.28004923,9673 -152096,CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)sc1C,0,0.29542035,8996 -152121,N/C(CC(=O)NCCOc1ccccc1)=N\O,0,0.08901555,21757 -152123,Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2,0,0.38772544,5932 -152155,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccccc1,0,0.19534147,14298 -152158,Cc1cc(C)c(C#N)c(N2CCCC2)n1,0,0.4029133,5546 -152165,CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.21844512,12831 -152178,CN(c1cccc(NS(=O)(=O)c2cccs2)c1)S(C)(=O)=O,0,0.20168567,13915 -152185,Cc1sc2nc(SCC(=O)c3cccs3)n(Cc3ccco3)c(=O)c2c1C,0,0.7051353,1066 -152201,COCCNC(=O)c1cc2cc(Br)cc(OC)c2oc1=O,0,0.20582458,13634 -152217,COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OC,0,0.29283568,9107 -152251,CS(=O)(=O)N(CCc1ccccc1)CC(N)=O,0,0.1354744,18681 -152289,CCn1cc(Br)c(C(=O)Nc2cccc(SC)c2)n1,0,0.17528716,15750 -152294,COc1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1,0,0.33189282,7646 -152301,CN(c1ccccc1C(=O)NCC1CCCO1)S(C)(=O)=O,0,0.10648567,20711 -152309,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.11670352,20034 -152313,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1,0,0.18351538,15136 -152316,CCS(=O)(=O)N1CCN(C(=O)CC(C)C)CC1,0,0.0774629,22360 -152364,O=C1CN(C(=O)c2ccccc2F)c2ccccc2N1,0,0.37966415,6155 -152376,COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.6784802,1288 -152391,CCOC(=O)Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1,0,0.10764451,20645 -152398,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.28544968,9427 -152456,COC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2,0,0.41877857,5171 -152458,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cccc1c32,0,0.48814797,3768 -152469,Cc1ccc(C)c(C(=O)n2cnnc2N)c1,0,0.14795083,17728 -152501,CCCOc1cccc(OCCSc2nc(C)cc(=O)[nH]2)c1,0,0.3888838,5909 -152508,COC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.11810678,19941 -152515,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccco1,0,0.19692232,14202 -152520,COC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.2690241,10169 -152530,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C)on1,0,0.20872867,13441 -152538,Cc1cc(C(=O)NCc2cccnc2)no1,0,0.15726745,17059 -152542,Cc1nn(CC(=O)Nc2ccccc2)c(=O)c2ccccc12,0,0.16438237,16544 -152567,CCn1cnc2cc(NCc3ccncc3)ccc21,1,0.27058652,10103 -152600,CCCc1cc(=O)[nH]c(SCc2ccc(C#N)cc2)n1,0,0.15494633,17224 -152605,CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O,0,0.2459841,11265 -152613,CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1,0,0.5928789,2148 -152618,CCCCC(CC)C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.127862,19252 -152626,CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1,0,0.2875026,9335 -152649,O=C(Nc1cccnc1)c1ccc(COc2ccccc2Br)o1,1,0.39820278,5672 -152689,CCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.28633684,9389 -152694,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCCC(CO)C1,0,0.19320315,14447 -152701,CC1CCCCC1NC(=O)CSc1nnnn1-c1ccccc1,0,0.14225459,18164 -152707,COc1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl,0,0.19453965,14347 -152712,O=C1OCCC1Sc1nc2ccccc2o1,0,0.295646,8986 -152751,COc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.25061968,11036 -152756,COc1ccccc1-c1n[nH]c(=S)o1,0,0.25058532,11039 -152780,c1ccc(CSc2ncccn2)cc1,0,0.23419558,11886 -152800,COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1,0,0.22927046,12171 -152824,O=C(O)CNC(=O)C1COc2ccccc2O1,0,0.111276634,20419 -152829,COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09625739,21353 -152831,O=C(Nc1ccc(Cl)cc1)N1CCCC1,0,0.18953364,14690 -152832,COc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12,0,0.42399487,5053 -152843,Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1,0,0.14958417,17609 -152862,O=C(Nc1ccc(Cl)cc1C(=O)NCc1cccnc1)c1ccco1,0,0.28510025,9452 -152886,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,0,0.21894814,12788 -152903,CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.21125713,13282 -152911,CC(C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1,0,0.17314078,15907 -152912,CCCCC(=O)Nc1ccc(N2CCN(C(=O)CC)CC2)cc1,0,0.10808808,20616 -152923,CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1,0,0.25975052,10590 -152966,OCCN(Cc1ccccc1)Cc1ccccc1F,0,0.38676265,5957 -152967,CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12,0,0.2016783,13917 -152978,O=C(O)c1ccc(COc2ccc(CO)cc2Cl)cc1,0,0.35271904,6940 -153009,COc1cccc(OC)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.43198144,4886 -153011,CCc1sc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1Br,0,0.08999733,21704 -153016,CC(=O)NCCOc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.16868883,16220 -153034,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.15979266,16878 -153036,CCOc1ccccc1N1CC(C(=O)Nc2ccc(C(=O)O)cc2)CC1=O,0,0.12736043,19282 -153051,Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12,0,0.26069802,10552 -153099,O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCOCC1,0,0.2140895,13103 -153111,C/C(=C\C(=O)Nc1nccs1)c1ccccc1,0,0.39849737,5656 -153170,COc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1OC,0,0.35263997,6943 -153178,Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1,0,0.45105097,4498 -153189,CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.36637273,6532 -153196,COc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18315811,15169 -153216,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1NC(=O)c1ccco1,0,0.5547454,2713 -153219,CC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.28065103,9655 -153228,CCN(CC)S(=O)(=O)c1ccc(F)cc1,0,0.25742882,10699 -153250,CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.19546649,14289 -153257,O=C(Nc1ccccc1)N1CCn2c1nc1ccccc12,0,0.27126485,10083 -153301,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,0,0.55476546,2712 -153312,CCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.21040368,13333 -153330,COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.071935624,22591 -153362,CC(=O)NCCOc1cccc(OCCNC(C)=O)c1,0,0.15278581,17376 -153404,CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.35170367,6976 -153411,Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4ncn[nH]4)CC3)c3ccccc23)cc1,0,0.27796692,9750 -153435,Cc1ccccc1NC(=O)NCc1ccco1,0,0.13147625,18971 -153441,CCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.10187926,20980 -153445,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.28285328,9554 -153459,O=C(CN1C(=O)CNC1=O)Nc1cccc(C(F)(F)F)c1,0,0.11888126,19876 -153468,CC1Cc2ccccc2N1C(=O)c1cccnc1,0,0.23133478,12044 -153486,Cc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12,0,0.55387235,2726 -153502,CCOc1ccc(C(C)C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.34837022,7085 -153505,CCN(CC)C(=O)c1ccc(C)c(Br)c1,0,0.17119847,16032 -153560,C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.24574713,11278 -153575,Cc1cnn(C(=O)c2ccccc2Br)c1,0,0.16178635,16733 -153576,O=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1,0,0.33290568,7611 -153605,O=C(O)c1ccc(OCc2occc2C(=O)O)cc1,0,0.14674953,17817 -153631,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1,0,0.1372143,18557 -153655,Cn1nnnc1SCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,1,0.31969798,8078 -153661,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21,0,0.20315865,13815 -153673,CCCOc1cc(CC(=O)NCc2ccco2)ccc1OC,0,0.1641818,16558 -153676,COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1,0,0.4512207,4494 -153692,CC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.047570176,23251 -153703,CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.09190776,21585 -153715,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.13377285,18806 -153723,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,0,0.063854575,22875 -153734,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C(C)=O)c1C,0,0.38505182,5997 -153740,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.20723753,13534 -153755,Cc1ccc(S(=O)(=O)NCC(=O)NC2CCCCCC2)cc1,0,0.11849882,19904 -153783,C=CCc1cccc2cc(NC(C)=O)c(=O)oc12,0,0.18200545,15253 -153790,COC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OC)c1,0,0.1811103,15308 -153795,COc1ccccc1CCNC(=O)C1CCCO1,0,0.13598645,18642 -153802,COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)c1,0,0.48640564,3796 -153812,CCOc1ccc(C)cc1S(=O)(=O)NC1CCCCC1,0,0.20186597,13908 -153826,CCCCN(CC)C(=O)c1ccc(Cl)c(Cl)c1,0,0.20551194,13656 -153835,Oc1ccccc1CNCCCNCc1ccccc1O,0,0.34926885,7054 -153861,CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F,0,0.2128519,13180 -153878,Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12,0,0.5840027,2260 -153886,Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1,0,0.3793044,6160 -153909,Cc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.18193604,15259 -153915,CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C,0,0.3774122,6226 -153954,Cc1cc(C)c(S(N)(=O)=O)c(C)c1-n1cnnn1,0,0.26854992,10185 -153966,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.21106039,13300 -153983,O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.31824136,8129 -154005,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccccc1F,0,0.12923485,19146 -154040,O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.10876512,20576 -154054,CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.35327685,6919 -154092,Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1,0,0.62337476,1802 -154124,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,0,0.05897715,23010 -154151,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,0,0.55750024,2669 -154169,CCOC(=O)Cc1csc(NC(=O)c2cccnc2)n1,0,0.12852001,19202 -154171,COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.13569719,18664 -154192,CCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.14543524,17919 -154216,N#CCSCC(=O)Nc1ccc(F)cc1,0,0.2054637,13659 -154219,COc1cccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1,0,0.15191123,17431 -154247,CCCCSc1nnc(-c2ccc(C)cc2)o1,0,0.1450022,17949 -154252,Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12,0,0.13830245,18467 -154253,CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.20370136,13775 -154279,O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1,0,0.19278026,14477 -154282,Cc1ccc(NC(=O)C2CC(=O)NC(Nc3cccc(C)c3)=N2)cc1,0,0.30972478,8412 -154294,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)C2=C1CCCC2=O,0,0.6001571,2075 -154295,Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c(C)o1,0,0.20558645,13650 -154325,CC(=O)NC(C)C12CC3CC(CC(C(=O)O)(C3)C1)C2,0,0.12909055,19159 -154337,N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCCCC1,0,0.52143943,3198 -154344,CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.5524493,2743 -154372,COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)C(C)C,0,0.20768088,13511 -154378,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1,0,0.19150956,14561 -154383,CCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.18666929,14883 -154415,COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.69642377,1135 -154417,CCCCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.093052275,21531 -154424,O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.19704375,14191 -154444,CCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1,0,0.115368016,20140 -154448,COc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1OC,0,0.48514044,3818 -154452,CN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20203109,13900 -154462,COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1,0,0.19772817,14155 -154506,COc1cc2nc(NC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC,0,0.5356669,2980 -154507,CSc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,1,0.3151454,8225 -154510,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.12274386,19608 -154523,Cc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2,0,0.10477087,20806 -154534,CCc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.60466176,2030 -154537,COc1cc(NC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC,0,0.33224705,7636 -154538,CCCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.21384087,13120 -154539,CCCc1cc(C(=O)OC)c(NC(=O)OCC)s1,0,0.24329507,11419 -154541,CC(=O)c1cccc(NC(=O)NC(C)C2CCCO2)c1,0,0.157737,17028 -154551,CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.12030937,19778 -154569,C=CCN(CC=C)S(=O)(=O)c1ccc(F)cc1,0,0.4262347,5003 -154587,CCOC(=O)C(C#N)c1ccccn1,0,0.22545542,12402 -154592,CCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.26591033,10303 -154612,CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.20136581,13935 -154644,CSc1cccc(NC(=O)CSc2ccccc2)c1,0,0.19442435,14358 -154660,COc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.1733757,15887 -154695,O=C(O)C1CCCCC1C(=O)Nc1nc(-c2cccs2)cs1,0,0.32067302,8046 -154697,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1,0,0.11664033,20039 -154752,O=c1[nH]c(CN2CCN(CCO)CC2)nc2ccccc12,0,0.23914713,11651 -154766,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1OC,0,0.2356984,11817 -154769,O=C(NCCCc1ccccc1)c1ccc(Br)o1,0,0.18901482,14728 -154778,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.11373695,20251 -154781,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.15388083,17295 -154782,O=C(NCCCn1ccnc1)NC(C(F)(F)F)C(F)(F)F,0,0.14870903,17683 -154784,CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1,0,0.6151229,1901 -154797,Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1,0,0.2068509,13570 -154800,CCN(CC)c1ccc(NC(=O)C(C)C)cc1,0,0.35881323,6760 -154808,CC1CCCCC1NC(=O)CSc1nnc(N)s1,0,0.102752246,20929 -154809,CCOc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.39923123,5640 -154815,O=C(NCCCn1ccnc1)c1ccco1,0,0.18489382,15020 -154834,Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1-c1ccccc1,0,0.27153936,10069 -154836,CN(C)S(=O)(=O)N1CCc2ccccc21,0,0.20600732,13624 -154863,c1ccc2c(NC3=NCCS3)cccc2c1,0,0.21432762,13088 -154864,COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(=O)[nH]3)n2)cc1,0,0.64501464,1598 -154872,CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.19242425,14507 -154874,O=C(Cc1c(F)cccc1Cl)Nc1cccnc1,0,0.20278502,13850 -154876,COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,0,0.4751778,3994 -154906,CC(=O)c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1,0,0.13184144,18945 -154920,CCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1,0,0.41258097,5318 -154932,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.1670361,16364 -154941,CS(=O)(=O)NC1CCN(Cc2ccccc2)CC1,0,0.20089476,13961 -154946,COc1ccccc1NC(=O)CSc1nccc(=O)[nH]1,0,0.109048426,20554 -154976,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.3960892,5730 -155012,CCCc1ncc(C(O)c2cccc3ccccc23)n1C,0,0.50195456,3504 -155047,CN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.2742796,9945 -155050,O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1,0,0.1611325,16789 -155052,COc1ccc(CCN(C)Cc2ccncc2)cc1OC,0,0.2194089,12754 -155071,Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1,0,0.09898981,21168 -155078,CC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.09829328,21222 -155079,COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.20201607,13901 -155104,CSc1ccccc1C(=O)NCCSC(C)(C)C,0,0.16384467,16577 -155138,COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1,1,0.52054906,3208 -155143,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC,0,0.1889042,14734 -155155,Cc1cccc(N2C(=O)CC(N(C(=O)c3ccco3)c3cccc(C)c3)C2=O)c1,0,0.29410425,9052 -155163,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.27177712,10062 -155167,CCN(CC)c1cc(Oc2ccccc2)ncn1,0,0.32902816,7748 -155169,CC(=O)N(c1cccc(Br)c1)C1C=CS(=O)(=O)C1,0,0.18027903,15378 -155189,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccco2)cc1,0,0.11182453,20390 -155223,CC(NC(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.1801535,15390 -155225,COc1ccc(OC)c(NC(=O)Cc2coc3ccc(C)cc23)c1,0,0.5216572,3194 -155230,Fc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.40843508,5414 -155244,COc1ccc(CCC(=O)NCc2cnn(C)c2)cc1,0,0.12779103,19257 -155254,CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.18138193,15287 -155266,O=c1[nH]nc(Cc2ccccn2)c2ccccc12,0,0.3001947,8801 -155270,Cc1ccc(C)c(NC(=O)C2CC(Cl)=CCC2C(=O)O)c1,0,0.2570146,10720 -155277,CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.14331469,18075 -155289,Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)n1C,0,0.26931754,10153 -155317,CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17933245,15448 -155326,O=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O,0,0.11333417,20284 -155342,CCOC(=O)NCc1ccc(Cl)c(Cl)c1,0,0.28800088,9315 -155349,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccc(F)cc1,0,0.27480093,9920 -155427,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1,0,0.13789238,18505 -155428,O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.49889332,3566 -155445,COc1ccccc1Oc1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O,0,0.17039935,16097 -155460,O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1,0,0.36650977,6526 -155469,Cc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1,0,0.44476077,4624 -155478,CNc1ccccc1-n1ccc(-c2ccccc2)n1,0,0.46013546,4298 -155484,Cc1cc(=O)n(CC(C)C)c(O)c1C#N,0,0.29149863,9163 -155520,COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.09036,21688 -155525,COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.34656957,7146 -155568,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1,0,0.17935768,15446 -155572,CC(C)n1c2ccccc2c2nc3ccccc3nc21,1,0.8272541,330 -155580,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O,0,0.29621553,8962 -155593,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccccc1,0,0.14190067,18196 -155600,Cc1cc(C)n2nc(C(=O)Nc3cccnc3)nc2n1,0,0.14701362,17790 -155649,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)on1,0,0.23220016,11992 -155655,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1,0,0.18908182,14723 -155704,COc1ccc(OC)c(NC(=O)CSc2nnc(CCCO)n2-c2ccccc2)c1,0,0.19265866,14492 -155718,CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.15114823,17492 -155735,CCCC(=O)Nc1nnc(COC)s1,0,0.12910928,19157 -155750,CCCCOc1ccc(C(=O)NC)cc1,0,0.19841337,14112 -155765,COCCCNC(=O)CCCC(=O)NCCCOC,0,0.05310715,23156 -155775,COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.094843395,21439 -155776,CSc1nc(NC(C)(C)C)nc(N2CCOCC2)n1,0,0.28770626,9328 -155786,Cc1cc(C)n(CC(=O)NC2CCCCC2)n1,0,0.13046214,19044 -155788,O=C(Nc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.42868704,4960 -155823,O=C(NCc1ccccc1)c1ccc(COCC(F)(F)F)o1,0,0.24397105,11382 -155825,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1C(F)(F)F,0,0.22955962,12156 -155857,CSc1ccc(C(=S)N2CCN(CCO)CC2)cc1,0,0.21783744,12864 -155873,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1,0,0.15027049,17559 -155875,CCc1ccccc1NS(=O)(=O)c1ccc(SC)cc1,0,0.42379668,5061 -155899,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccnc3)oc12,0,0.53982586,2934 -155903,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.3636943,6617 -155928,Cc1ccnc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.29091746,9192 -155934,COc1ccc(CCN2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1OC,0,0.40394866,5519 -155944,CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.4030757,5545 -155951,Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl,0,0.55954176,2639 -155985,CCC(Sc1nncn1C)C(=O)Nc1ccccc1OC,0,0.11620219,20082 -155990,Cc1cc(C)c2c(CC(=O)Nc3nccs3)coc2c1,0,0.46119222,4278 -156020,COc1ccccc1C(=O)NCCNC(=O)c1ccco1,0,0.16081518,16805 -156022,COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nc1N,0,0.43809456,4751 -156027,C/C=C/c1ccc(OCCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1,0,0.6392969,1649 -156039,CCOCCSc1nnc2nc(C)cc(C)n12,0,0.1508278,17519 -156104,COc1ccccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.19711687,14185 -156146,O=S(=O)(c1cc(Cl)ccc1Br)N1CCCCC1,0,0.24640495,11254 -156163,Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1,0,0.27324256,9994 -156164,CC(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1,0,0.12393319,19507 -156165,CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.5837816,2263 -156169,CC(C)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.32304147,7951 -156177,COc1cccc(NC(=O)c2ncn[nH]2)c1,0,0.14084426,18283 -156186,CC(Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)O,0,0.19919255,14064 -156198,CCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1Br,0,0.26577833,10310 -156200,COc1ccc(C(=O)NCc2ccccc2OC)cc1,0,0.13733372,18550 -156246,CCOC(=O)C1C(=O)NC(SCC(=O)OC)=C(C#N)C1c1ccccc1OCC,0,0.41561258,5248 -156255,COc1cccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c1,0,0.45785287,4345 -156257,COC(=O)c1noc(-c2ccc(OC)cc2)n1,0,0.19571133,14272 -156262,COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC,0,0.09819751,21232 -156281,COC(=O)c1ccccc1NC(=O)c1cccs1,0,0.22720447,12290 -156312,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.18644032,14903 -156329,COc1ccccc1NC(=O)c1ccccc1SC,0,0.22155914,12619 -156346,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1,0,0.4828199,3851 -156348,Cc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.45354167,4445 -156365,COc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1,0,0.4323482,4880 -156373,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.21921328,12768 -156377,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.13848853,18450 -156382,NC(=O)CSc1ccc(Br)cc1,0,0.20607619,13621 -156391,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.12693481,19318 -156394,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O,0,0.18727346,14844 -156402,COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N,0,0.42367417,5066 -156430,Cc1nc(C)n(CC(O)COc2ccc3cc(Br)ccc3c2)n1,0,0.40506947,5489 -156450,CCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N,0,0.09671272,21334 -156515,CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1C2c1ccc2c(c1)OCO2,0,0.43679738,4784 -156528,NC(=O)CSCc1ccc(Br)cc1,0,0.1871495,14853 -156545,CC(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,0,0.15334629,17326 -156575,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,0,0.17345747,15881 -156581,COc1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1OC,0,0.14650184,17841 -156589,CSc1ccccc1C(=O)NC1CC2CCC1C2,0,0.1951612,14311 -156605,Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1,0,0.5012781,3517 -156613,COc1ccc(Br)cc1-c1nc(C)c(C(C)=O)n1O,0,0.42815343,4972 -156629,CCCCc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.26883575,10178 -156638,CCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1,0,0.53220004,3032 -156690,COC(=O)c1nc(-c2ccccc2)oc1N(C)C,0,0.21308024,13168 -156692,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Br)cn1,0,0.23261039,11972 -156696,CC(=O)c1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.06744908,22768 -156714,CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1,0,0.23699333,11751 -156736,Clc1ccc2c(N3CCNCC3)ccnc2c1,0,0.3962961,5722 -156745,O=C(c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)N1CCOCC1,0,0.1073143,20664 -156769,C=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12,0,0.26951373,10143 -156771,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1,0,0.44365776,4646 -156777,O=C(O)C1CCCCC1C(=O)NCCc1ccccc1,0,0.12660167,19339 -156793,COCCNC(=O)CCCCCN1C(=O)CCC1=O,0,0.024909891,23406 -156794,O=C(CSc1ncn[nH]1)Nc1cccc2ccccc12,0,0.17732435,15593 -156804,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC)o1,0,0.09836959,21216 -156814,Cc1noc(C)c1C(=O)Nc1ccccn1,0,0.18891269,14733 -156828,O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14666034,17827 -156834,CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC,0,0.08069374,22199 -156836,CCOc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.44233167,4662 -156844,Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.38474497,6007 -156855,COc1ccc(NC(=O)N2CCCCC2)cc1,0,0.17109582,16035 -156870,COc1ccc(Cc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1,0,0.30397445,8635 -156872,CC(=O)Nc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.38247916,6053 -156881,O=C(O)C1CC(c2cccc(Br)c2)=NO1,0,0.37483534,6296 -156888,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.18209743,15244 -156953,CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.402196,5559 -156956,Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21,0,0.4449107,4618 -156967,O=S(=O)(Cc1ccccc1)NCc1ccccn1,0,0.23079424,12080 -156968,CC(NC(=O)NCC1CCCO1)(C(F)(F)F)C(F)(F)F,0,0.084246896,21996 -156973,O=S1(=O)NC(=NCc2ccccc2)c2ccccc21,0,0.2768388,9805 -156985,COC(=O)CC1NC2CCCCC2NC1=O,0,0.08383622,22025 -157018,COC(C[C@@H]1O[C@H]1C(=O)COCc1ccccc1)OC,0,0.13487227,18730 -157026,O=C(NCc1cccc(Br)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.77889997,555 -157035,CCCNc1nc(-c2cc(C(=O)Nc3ccccc3)on2)cc(C(C)C)n1,0,0.5699894,2465 -157047,CCC(C)[C@H]1CN=C(N)N1CC1CCCCC1,0,0.23302118,11948 -157060,C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.54392165,2877 -157061,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2cccnc2)=NO1,0,0.28986374,9232 -157089,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.2972924,8927 -157094,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1,0,0.356468,6826 -157099,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.116115406,20087 -157100,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.21600497,12990 -157115,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.17544061,15738 -157142,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)OC)[C@H]1C,0,0.16154087,16752 -157150,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.13573056,18658 -157155,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O,0,0.30504432,8591 -157182,CCN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C,0,0.104360715,20836 -157186,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1,0,0.2368835,11757 -157187,CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.13891456,18413 -157202,CC(O)[C@H]1CN=C(N)N1CC(C)(C)C,0,0.21865654,12815 -157203,Fc1cccc(CCN2CCNC[C@@H]2Cc2ccccc2)c1,0,0.26042265,10566 -157215,COc1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.36948574,6450 -157217,CC1(c2nnc(Cc3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.4280388,4973 -157220,Cc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1,0,0.6666744,1400 -157224,NC1C=CC=C(C(=O)O)C1,0,0.12031025,19777 -157259,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0,0.35277244,6938 -157264,CN1C[C@H](C(=O)NC2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21,0,0.17889829,15484 -157270,C[C@H](N)CN1CCc2ccc(Br)cc21,0,0.19622523,14244 -157287,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0,0.64678895,1579 -157291,Brc1ccc([C@H]2CN3CCSC3=N2)cc1,0,0.28215906,9580 -157305,N[C@@H](CCl)C(=O)O,0,0.23587708,11811 -157322,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1,0,0.32736915,7802 -157330,O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1,0,0.24833243,11148 -157337,COCCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.21901159,12779 -157346,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1,0,0.104741484,20809 -157348,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.16296047,16647 -157365,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.19241877,14508 -157368,COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.39177838,5827 -157384,CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1,0,0.23402439,11897 -157402,CCCc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1,1,0.605191,2024 -157408,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O,0,0.21787633,12861 -157412,CCC/C=C(\CCC)C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1,0,0.41944474,5158 -157417,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.17781958,15553 -157424,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1,0,0.168584,16230 -157473,COc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc(OC)c1OC,0,0.5517511,2755 -157474,Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1,0,0.6506863,1548 -157476,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.23341283,11927 -157493,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1,0,0.25621644,10749 -157505,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C(C)C)C4C(=O)NC2CCCCC2C)c1,0,0.15311824,17348 -157507,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.18785585,14811 -157508,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.070765376,22644 -157519,COc1ccc2nc(-c3ccccc3)nc(C3CCCCC3)c2c1,0,0.84475267,272 -157543,CC(C)C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.22960642,12154 -157556,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCCC(C)C)N(C)C31,0,0.27137208,10080 -157557,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2C)o1,0,0.28352803,9520 -157570,CC(C)C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.22788098,12251 -157603,N#CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.2678386,10213 -157608,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.6706477,1363 -157617,CC(C)c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.8105058,405 -157621,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.23271023,11965 -157624,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.15232153,17411 -157635,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.15954593,16896 -157648,CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,0,0.60751814,1997 -157683,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.5694128,2478 -157701,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,0,0.5635067,2574 -157717,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.24398234,11381 -157720,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@](O)([C@@H](OC)C23)[C@@H]14,0,0.25833324,10660 -157723,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)[C@@H](O)[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.32769537,7795 -157738,Oc1ccc(C[C@@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,0,0.34705567,7134 -157740,CCC(C)[C@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.28107768,9634 -157742,Oc1ccc(C[C@H]2CNCCN2CCc2cccc3ccccc23)cc1,0,0.66335344,1429 -157746,COc1cc(CCCN2CCNC[C@@H]2C(C)O)cc(OC)c1OC,0,0.32870245,7762 -157755,CC(O)[C@H]1CNCCN1CCc1cccc(F)c1,0,0.16475679,16513 -157757,COc1cc(CCCN2CCNC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.5585979,2654 -157762,CCCC[C@@H]1CNCCN1CCc1cccc2ccccc12,0,0.28145164,9616 -157789,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCNCC2)cc1,0,0.5083326,3398 -157800,C=C1CCN(c2ccc(C(=O)NCCC)cc2[N+](=O)[O-])CC1,0,0.24781075,11184 -157807,C=C1CCN(c2ccc(C(=O)NCc3ccc(OC)cc3)cc2[N+](=O)[O-])CC1,0,0.37760672,6219 -157816,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccc(F)cc4)n3)cc2c1,0,0.23431839,11881 -157820,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1,0,0.27332446,9990 -157861,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C,0,0.39044923,5863 -157862,COC(=O)c1c(C)c(OC(=O)c2c(C)cc(O)c(C=O)c2O)cc(C)c1O,0,0.6269485,1764 -157878,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.36361623,6619 -157892,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)c1,0,0.106648885,20702 -157910,COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C,0,0.5409044,2919 -157915,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)CC(=O)N2CCOCC2)cc1,0,0.07113019,22631 -157916,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.20582777,13633 -157924,O=C(O)CC[N+](=O)[O-],0,0.17622966,15686 -157927,CCCCC(=O)O,0,0.14162107,18218 -157929,CN1CCCC1c1cccnc1,0,0.18486667,15022 -157938,CC12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CCC2(O)C(=O)CO,0,0.08938875,21733 -157962,CCNc1nc(NC(C)(C)C)nc(SC)n1,0,0.24771921,11187 -157975,COC(=O)CC(=O)c1ccc2c(c1)OCO2,0,0.16229492,16703 -157985,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)cc1,0,0.15238872,17407 -157989,CCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1,0,0.10458275,20819 -158017,CCCCC1CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1,0,0.17253222,15952 -158047,O=C(O)c1ccn[nH]1,0,0.10135908,21010 -158049,CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1,0,0.289059,9271 -158062,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O,0,0.14531182,17930 -158074,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.20695116,13558 -158078,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1c3c(ccc(C)c32)C(C)=CC1(C)C,0,0.46834955,4133 -158081,CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1,0,0.82132614,359 -158089,O=C(NCCF)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.2373608,11735 -158090,CCCC(=O)NC(C)c1nc(-c2ccc(C)cc2)no1,0,0.21947223,12750 -158103,CCOC(=O)c1ccc(NC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.21857037,12822 -158130,CC(C)C(=O)NCCc1nc(-c2ccccc2)no1,0,0.17539085,15739 -158146,O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.26176056,10509 -158168,C=C(C)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.58204246,2295 -158176,O=S(=O)(c1ccccc1)N1CCc2ccccc21,0,0.30855575,8444 -158200,Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3Cl)sc2n1,1,0.8592443,214 -158239,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC(=O)NN,0,0.13644864,18611 -158245,CC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.4989345,3564 -158272,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1,0,0.24156407,11516 -158295,Cc1c(NC(=O)Nc2cc(F)c(F)cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.17986143,15407 -158301,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C,0,0.47256866,4047 -158305,COc1cc2c(cc1OC)C(c1cc(Br)ccc1O)N(C(C)=O)CC2,0,0.5130134,3336 -158312,COc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4400259,4715 -158328,Cc1ccc(C)c(Nc2cc(C)nc3ccccc23)c1,0,0.7372549,795 -158365,CSc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.20671192,13576 -158371,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)O)cc12,0,0.56248605,2585 -158374,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.2566531,10735 -158382,CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.70500374,1068 -158428,COC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,0,0.13483207,18732 -158450,COC(=O)c1ccccc1Nc1ccnc(Cl)n1,0,0.24993457,11063 -158454,O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1,0,0.4658731,4189 -158456,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cc(F)c(F)cc1Cl,0,0.49515647,3634 -158484,CC(C)c1cccc(C(C)C)c1OCCCCCN1CCOCC1,0,0.43938148,4728 -158485,Cc1ccc(CNn2cn[nH]c2=S)cc1,0,0.16447678,16536 -158495,Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1C,0,0.3854154,5986 -158520,O=C(Nc1ccccc1F)C1CCCC1,0,0.17068417,16073 -158535,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.6766423,1310 -158536,COc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1,1,0.46147737,4271 -158540,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0,0.17723735,15599 -158549,COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1,0,0.21571346,13003 -158578,Cc1cc(C(=O)NC2CCCCCCC2)ccc1[N+](=O)[O-],0,0.17054175,16090 -158579,O=C(NN1CCOCC1)c1cccc(Br)c1,0,0.18480986,15027 -158588,O=C(NC1CCCCCCC1)c1c(Cl)cccc1Cl,0,0.21283294,13183 -158604,Cc1ccc(C(=O)NN=C2CCCC2)cc1C,0,0.20249778,13863 -158607,COc1ccc(CC(=O)NC(=S)Nc2cccc(C)c2)cc1,0,0.28267643,9560 -158615,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.1585705,16963 -158643,COc1ccc2nc(NCc3cccnc3)sc2c1,0,0.5257648,3120 -158651,COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.4533422,4452 -158652,N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O,0,0.30873072,8439 -158661,CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,0,0.30302325,8682 -158665,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.35125104,6994 -158672,O=C(CSc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.24318393,11424 -158684,O=C1C2C3CCC(O3)C2C(=O)N1c1cccc(F)c1,0,0.26064554,10555 -158687,CN(C)CCSCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0,0.42552805,5013 -158694,Cc1nc(Cl)sc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.5145138,3314 -158704,CCOc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)ccc1O,0,0.542653,2894 -158722,COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)O)n2)cc1,0,0.8073894,417 -158752,O=C(N/N=C/c1ccc(O)cc1O)C1CC1,0,0.35372975,6906 -158758,Fc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1Cl,0,0.30035573,8793 -158800,O=C(O)c1cccnc1C(=O)c1ccccc1,0,0.11346265,20275 -158803,O=c1cc(NC2CCCCC2)[nH]c(=O)[nH]1,0,0.1533427,17327 -158807,O=[N+]([O-])c1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,0,0.2906411,9202 -158811,CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1,0,0.52614766,3116 -158816,Cc1c(Cl)cccc1-n1cnc(=O)c2ccccc21,0,0.6225442,1809 -158831,COCc1cc(C)nc(SCc2ccc(Br)cc2)c1C#N,0,0.6192885,1854 -158862,COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.20351033,13788 -158870,CN(c1ccccc1)c1cc(Br)nc(Br)c1,0,0.3184673,8122 -158884,COc1ccc(OC)c(NC(=O)CCCc2ccccc2)c1,0,0.24884403,11110 -158887,COc1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.37836713,6190 -158901,Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1,0,0.2048988,13693 -158904,Cc1ccccc1NC(=O)NCc1ccccn1,0,0.12661435,19337 -158921,CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)cc1,0,0.2588976,10639 -158928,Cc1cccc(C(=O)NC(C)C2CC3CCC2C3)c1,0,0.26588887,10304 -158940,C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(N)cc1,0,0.4526553,4467 -158976,Cc1ccc(C(C)NC(=O)c2cccnc2)cc1,0,0.18528782,14990 -158989,C=CCOc1cccc(CNCc2ccncc2)c1,0,0.17025006,16107 -159013,Cc1cccc2nc3ccccc3cc12,0,0.6092083,1978 -159015,Cc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1,0,0.2528821,10917 -159016,O=C(NCCCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.34109715,7338 -159049,O=Cc1ccc(Oc2nc(Cl)ncc2F)cc1,0,0.5308058,3060 -159063,CCOc1ccccc1NC(=O)C1CCCC1,0,0.19048312,14624 -159064,OCc1ccccc1CN1CCCCCC1,0,0.2592065,10621 -159067,C/C=C/n1ccnc1CC(O)(c1ccccc1)c1ccc(C)cc1,0,0.69550234,1142 -159087,Cc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc(Cl)cc2)cc1,0,0.25330645,10895 -159096,COc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1,0,0.45705786,4356 -159097,O=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.6366407,1671 -159109,CCOc1ccccc1C(=O)NC(C)CCc1ccccc1,0,0.27797115,9749 -159125,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.23916045,11649 -159138,C#CCOc1coc(COC(=O)c2ccccc2)cc1=O,0,0.20027342,14007 -159142,FC(F)(F)c1ccccc1CNCc1ccncc1,0,0.24555714,11287 -159143,COc1ccccc1CNC(c1ccccc1)c1ccccc1,0,0.6437693,1609 -159156,Clc1ccc(CNCC2CCCO2)c(Cl)c1,0,0.16455196,16533 -159162,CCNC(=O)NC1c2ccccc2CSc2ccccc21,0,0.36483762,6579 -159180,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,0,0.3497453,7038 -159184,O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3C(O)C21,0,0.23910204,11652 -159186,CC(CNC(=O)c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1[N+](=O)[O-],0,0.1696542,16151 -159192,Cc1ccc(Nc2cccc(C(F)(F)F)c2)nn1,0,0.22035708,12686 -159194,Brc1cccc(CNCc2ccncc2)c1,0,0.25559348,10781 -159197,Cc1ccc(S(=O)(=O)N(OCc2ccccc2)C(C)C(=O)O)cc1,0,0.21177338,13248 -159202,O=C(O)c1ccccc1N(c1ccccc1)c1ccccc1,0,0.4782148,3940 -159210,CC(=O)O[C@H]1c2ccccc2-c2ccccc2[C@@H]1OC(C)=O,0,0.2910632,9185 -159214,COc1ccc(C(=NN)c2ccc(OC)cc2)cc1,0,0.46098608,4283 -159217,CCCCc1c(O)c2cccc3c2n(c1=O)CCC3,0,0.33690283,7471 -159229,COC(=O)c1ccc(NC(=O)c2ccccc2C(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.40609297,5466 -159257,Nc1c(Cl)cnn(-c2ccccc2)c1=O,0,0.31498954,8230 -159258,NC(=O)c1ccccc1N=Cc1cccnc1,0,0.38276574,6046 -159264,Nc1ccc(-n2nc3ccccc3n2)cc1,1,0.5656601,2541 -159276,COc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)cc2)cc1,0,0.25862828,10649 -159292,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)n1,0,0.5541337,2722 -159301,Fc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.8041011,435 -159305,COc1ccccc1C(=O)NCCSCc1ccccc1Cl,0,0.22508542,12427 -159327,O=C(CNC(=O)c1ccccc1)Oc1cccc(Cl)c1,0,0.17460714,15797 -159330,Cn1c(=O)c(-c2cccc(Cl)c2)c(O)c2ccccc21,0,0.68572086,1228 -159334,OCc1ccccc1SSc1ccccc1CO,1,0.4273396,4980 -159341,N#C/C(=C/c1cccnc1)c1ccccc1,0,0.6507334,1547 -159344,Cn1ccnc1COc1ccc(C=O)cc1,0,0.2849379,9457 -159366,O=[N+]([O-])c1ccc(COP(=O)([O-])OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.34496275,7200 -159368,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,0,0.27744916,9776 -159370,Cc1ccc(C2=NOC(=O)/C2=C\c2ccccc2)cc1,0,0.740827,766 -159383,N#CCc1cccnc1Sc1ccc(Cl)cc1,0,0.4887032,3760 -159399,C=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.22171257,12611 -159406,COc1cccc2c1SCc1ccccc1C2CC(N)=O,0,0.32575405,7854 -159411,Cc1ccc(C#N)c(SCc2cccc(Br)c2)n1,0,0.51881963,3241 -159423,Nc1ccc(-c2nnnn2-c2ccc(N)cc2)cc1,0,0.47310683,4036 -159425,NC(=O)Nc1ccccc1C(=O)Nc1ccc2ccccc2c1,0,0.38349417,6035 -159429,COc1cccc(/C=N/n2nnnc2N)c1OCC#N,0,0.19643582,14229 -159448,COc1cccc2c1-c1c(O)cccc1C2=O,0,0.597406,2104 -159479,CNc1cc(=O)n(C)c(=O)n1-c1ccccc1,0,0.25041142,11048 -159494,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.4048631,5496 -159496,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.443789,4643 -159506,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.23223796,11989 -159516,CCOC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1,0,0.30742535,8490 -159530,c1ccc(CNc2cncnc2)cc1,0,0.1645547,16532 -159532,COc1cc(C2C(=O)c3ccccc3C2=O)ccc1O,0,0.56256485,2582 -159535,COc1cccc(N=Nc2ccc3ccccc3c2O)c1,0,0.75068897,702 -159536,COc1ccc(N=Nc2ccc3ccccc3c2)c(O)c1,0,0.81287724,396 -159571,Cc1ccc(C(=O)Nn2cnnc2)cc1Cl,0,0.18529078,14989 -159583,CC(=O)c1cccc(NC(=O)c2sc(Cl)nc2C)c1,0,0.4157932,5243 -159617,COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.6628542,1437 -159618,Cc1cc(C)c(NC(=O)C2CCCO2)c(C)c1,0,0.19433759,14363 -159621,Cc1ccc(C(=O)N/N=C/c2cccc3ccccc23)cn1,0,0.62493086,1784 -159640,Cc1ccc(N/N=C/C=C/c2ccco2)cc1,1,0.6053244,2021 -159649,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,0,0.4165225,5222 -159663,COc1ccc(C2CC(c3ccccc3O)=NN2c2ccccc2)cc1,1,0.9372409,41 -159693,Nc1c(NC=O)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.55978733,2634 -159699,COc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.6831658,1247 -159710,Cc1ccc(C)c(NC(=O)C2CCCC2)c1,0,0.17663877,15657 -159717,Cn1c(CO)nc2c3ccccc3ccc21,0,0.5462649,2833 -159732,COc1ccccc1-c1c(C)nn2c(N)c(-c3ccc(Cl)cc3)cnc12,0,0.8476617,268 -159751,[N-]=[N+]=CC(=O)C(O)(c1ccccc1)C(Cl)c1ccccc1,0,0.32333037,7943 -159766,Clc1cccc(Cl)c1C[n+]1cccc2ccccc21,0,0.5964445,2116 -159770,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.22526647,12413 -159776,COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)c3ccccc3n2)cc1,0,0.9197739,74 -159778,C=C(c1cccc(Br)c1)[n+]1ccccc1,0,0.4376211,4764 -159786,Brc1cnc2ccccc2c1N1CCCCC1,0,0.44192612,4675 -159799,COc1ccc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1OC,0,0.31786478,8144 -159824,CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O,0,0.8875168,142 -159830,NC(=O)c1ccccc1NC(=O)CCCc1ccccc1,0,0.1304978,19038 -159834,O=C(Nc1nncs1)C1CCCC1,0,0.13795508,18497 -159835,O=C(N/N=C/c1ccc(O)c(O)c1)C1CC1,0,0.17465459,15792 -159838,CC(=O)CC(CC(=O)NC1CCCCC1)c1ccccc1,0,0.11903968,19866 -159845,COc1ccc(C(=O)n2cnc3ccccc32)cc1Br,0,0.34411374,7230 -159858,CCSC(=Nc1ccccc1)N1CCOCC1,0,0.14465293,17971 -159862,COC(=O)c1ccc(SCc2ccccc2)nc1,0,0.2682403,10199 -159867,O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br,0,0.37538984,6282 -159888,ClCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.687935,1208 -159911,Cc1cc(Br)ccc1OCCN1CCCC1,0,0.29394895,9058 -159918,O=C(O)C1CCCN1C(=O)NC1CCCCC1,0,0.1394864,18382 -159922,CC(c1ccccc1)n1c(-c2ccccc2F)n[nH]c1=S,0,0.41341546,5295 -159925,Cc1cc2c(NCc3ccccc3)ncnc2s1,0,0.6507735,1546 -159933,COC(=O)c1ccc(OCCCCN(C)Cc2ccccc2)cc1,1,0.36975423,6446 -159941,CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.4492797,4542 -159942,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC,0,0.45393765,4437 -159965,COc1cccc(OC)c1OCCN1CCCC1,0,0.29980952,8819 -159970,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.15818052,16998 -159976,Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.49496213,3637 -159990,O=C(NC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.23447274,11875 -159992,CC(=O)c1cc(C)ccc1OC(=O)c1ccncc1,0,0.183124,15173 -160003,Cc1cc(=O)[nH]c(Nc2ccc(N(C)C)cc2)n1,0,0.27850318,9726 -160010,Cc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cc1,0,0.26584762,10307 -160013,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-],0,0.1386545,18436 -160035,CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1,0,0.85287887,242 -160043,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Br)cc1OC,0,0.45284858,4462 -160057,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.19709276,14187 -160062,CCCCN(C)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.14694661,17801 -160081,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.13396275,18792 -160082,O=C(c1ccco1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.22318049,12526 -160114,Brc1cccc(OCCN2CCc3ccccc3C2)c1,0,0.4312087,4902 -160119,COc1cc(C=O)ccc1OC(=O)c1cccnc1,0,0.37525958,6284 -160133,Cc1cccc(NC(=O)COC(=O)CCc2ccccc2)c1C,0,0.0750135,22466 -160137,O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24186127,11495 -160145,Clc1ccc(OCCCN2CCc3ccccc3C2)c(Br)c1,0,0.6585389,1472 -160174,CC(=O)Nc1ccccc1NC(=O)c1ccccc1-c1ccccc1,0,0.5192848,3229 -160190,CC#CC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.20834827,13464 -160195,O=C(Cc1ccccc1[N+](=O)[O-])NCCCc1ccccc1,0,0.099396236,21144 -160198,Cc1ccsc1C(=O)N1CCN(c2ccccn2)CC1,0,0.18743931,14835 -160202,N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccccc2)n1,0,0.41261983,5315 -160212,CC(C)Cn1c(CN2CCN(C)C(CCO)C2)nc2ccccc21,0,0.17278247,15935 -160236,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1,0,0.56454676,2556 -160241,CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)ccc3O)cc2C1=O,0,0.30731884,8500 -160262,Brc1cccc(OCCCNC2CCCC2)c1,0,0.19662519,14215 -160270,CC(C)(C)c1cc(Cl)ccc1OCCn1ccnc1,0,0.329252,7740 -160271,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c1,0,0.6439153,1606 -160281,COC(=O)c1ccc(OCC(O)CNC2CCCC2)cc1,0,0.20799634,13489 -160298,COc1cccc(OC)c1OCCCCN1CCCCC1,0,0.29588482,8978 -160312,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1[N+](=O)[O-],0,0.24315135,11427 -160343,Clc1ccc(OCCn2ccnc2)cc1Cl,0,0.38090402,6109 -160362,CCOc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.5230545,3166 -160389,O=C1Cc2ccccc2C(c2c(Cl)cccc2Cl)N1,0,0.6311965,1721 -160390,COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC,0,0.58902097,2190 -160394,CN(CC1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(F)(F)F,0,0.24143836,11523 -160434,C=CCn1c(=N)n(CC(=O)c2ccccc2)c2ccccc21,0,0.34905195,7062 -160437,CN(/N=C/c1ccccc1O)C(=S)c1ccccc1,0,0.41796452,5188 -160444,CCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.27214453,10040 -160449,CC1CCN(CC(=O)NC2CCCCC2)CC1,0,0.16968633,16146 -160452,COc1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.31190214,8348 -160462,COc1ccc(C(=O)C2CCCN(C(=O)CCNC(C)=O)C2)cc1OC,0,0.056673974,23082 -160467,C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O,0,0.31789014,8142 -160492,COc1ccccc1N1CCN(CCCCOc2ccc(C)cc2C)CC1,0,0.6049615,2028 -160517,COc1ccccc1C(=O)C1CCCN(Cc2cccc(OCCO)c2)C1,0,0.3246283,7898 -160522,OC(CNC1CCCC1)COc1ccc(Cl)cc1,0,0.31876156,8115 -160526,COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2nc2ccccc12,1,0.79092294,493 -160531,COc1ccc(C(=O)C2CCCN(Cc3ccc(NC(C)=O)cc3)C2)cc1OC,0,0.18031543,15376 -160537,COc1ccc(OC)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1,1,0.22254775,12558 -160553,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.16247533,16688 -160557,O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.46543497,4196 -160564,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(Cl)c1,0,0.44075775,4701 -160570,Clc1ccc(Cl)c(OCCCCN2CCCCC2)c1,0,0.4581016,4340 -160586,Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.23815939,11692 -160587,CC(C)=CC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.22365716,12503 -160600,NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.09799379,21243 -160621,CN(Cc1ccccc1)C(=O)CCC1CCN(S(=O)(=O)N(C)C)CC1,0,0.13427758,18763 -160640,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.16798104,16277 -160644,O=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1,0,0.7428789,752 -160648,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1,0,0.11097853,20443 -160659,CN(C)C(=O)CCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.09710501,21306 -160681,C=CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1,0,0.12517338,19424 -160712,COc1cccc(OC)c1CN1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.42216688,5095 -160719,CCOCC(O)CNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.43299568,4863 -160730,COCCNC(=O)CCC1CCN(C(=O)Cc2ccsc2)CC1,0,0.09691092,21318 -160738,O=S(=O)(c1ccc(Br)c2ccccc12)N1CCCC1,0,0.26488614,10368 -160739,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(F)cc1,0,0.1435451,18052 -160743,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccccc1C(F)(F)F,0,0.41734385,5203 -160747,CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,0,0.22455288,12455 -160770,O=C(NCCN1CCN(c2ccccc2Cl)CC1)Nc1ccccc1,0,0.33668137,7478 -160782,O=c1nc(-c2ccccc2)c2cc(SC(F)F)ccc2[nH]1,0,0.5975592,2101 -160783,CCOc1cccc(N2CCN(CCNC(=O)Nc3ccc(C)cc3)CC2)c1C,0,0.43624684,4799 -160787,CSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1,1,0.57430476,2407 -160797,COc1ccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c(Cl)c1,0,0.30831876,8455 -160805,CC(N)Cc1c[nH]c2c1ccc1ccccc12,0,0.35810623,6784 -160809,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-],0,0.3904986,5862 -160817,COc1ccc(CCN(C)C2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC,0,0.10452021,20824 -160818,CC(CCc1ccccc1)N1CCC(CCC(=O)NCCN(C)C)CC1,0,0.10848273,20595 -160833,CSCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.10501668,20787 -160854,COC(=O)c1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1,0,0.3720848,6381 -160871,COC(=O)CN(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.43441385,4830 -160884,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.34522346,7195 -160899,CN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2ccc(Cl)cc2)C1,0,0.47763175,3951 -160909,COC(=O)CCCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.08019105,22229 -160919,CCOCc1cc(CN2CCC(CCC(=O)NC3CC3)CC2)ccc1OC,0,0.18053336,15361 -160923,COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1,0,0.4511884,4496 -160930,COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6466137,1581 -160933,Cc1cc(N2Cc3ccccc3C2)ccc1C=O,0,0.61521924,1899 -160934,CC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.2597963,10586 -160947,Cc1ccc2oc(C(=O)N(CCO)Cc3ccccc3)c(C)c2c1,0,0.633058,1704 -160960,Clc1ccc(Cn2nnc3ccccc32)cc1,0,0.39850873,5655 -160966,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.15923348,16913 -160989,COc1ccccc1N1CCN(C2CCCN(Cc3ccc(Cl)cc3)C2)CC1,0,0.51911587,3234 -160990,FC(F)(F)c1ccccc1CN1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.3472233,7128 -160993,CCN(Cc1ccccc1)C(=O)c1oc2ccc(C)cc2c1C,0,0.48021573,3900 -161016,COc1cccc2cc(C(=O)NCc3ccccc3Cl)c(=O)oc12,0,0.23149146,12034 -161042,COc1cc(Cl)c(CN2CCC(CCC(=O)NC3CC3)CC2)cc1OC,1,0.1849811,15013 -161047,CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.27956846,9686 -161052,COc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1OC,0,0.36935672,6454 -161053,CC(=O)NCCC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.10104244,21039 -161062,COc1cc(OC)c(OC)cc1CN(C)CC1CCCN(CCc2ccccc2F)C1,0,0.3074207,8492 -161068,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCSC,0,0.19973329,14035 -161071,CCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,1,0.26482588,10369 -161073,COc1ccc(OC)c(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1,0,0.45240033,4474 -161074,CCOc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1,0,0.5619898,2590 -161081,CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1F,0,0.32357857,7933 -161104,CSCCCN1CCCC(CO)(Cc2ccccc2F)C1,0,0.21899736,12782 -161114,O=C(Cc1cccc(F)c1F)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.36441422,6592 -161123,CCOC(=O)C1(CCCc2ccccc2)CCN(S(=O)(=O)N(C)C)CC1,0,0.17142366,16010 -161127,COc1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1OC,0,0.21415937,13097 -161136,COc1ccc(C(=O)C2CCCN(Cc3c(F)ccc(F)c3F)C2)c(OC)c1,0,0.36388195,6610 -161144,CCOC(=O)C1(CCc2ccccc2)CCN(CC(O)CO)CC1,0,0.26192358,10500 -161173,CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1,0,0.20215656,13887 -161189,Cc1ccc(N(C)C2=NC(=O)CS2)cc1Cl,0,0.24181576,11498 -161191,O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1,0,0.54714775,2819 -161208,CCOC(=O)N1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12326603,19562 -161211,COc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1OC,0,0.15675569,17101 -161215,O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1,0,0.28559163,9419 -161234,Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.2998508,8816 -161280,Clc1ccc(OCCN2CCOCC2)cc1,0,0.26405782,10405 -161281,CN1CCC(Nc2ccc(Cl)cc2)CC1,0,0.28746262,9337 -161291,COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl,0,0.25545636,10791 -161306,Cc1ccc(C)c(OCCn2ccnc2)c1,0,0.2656566,10316 -161316,Brc1ccccc1OCCCN1CCCC1,0,0.22979344,12138 -161323,Clc1cccc(CN2CCCCCC2)c1Cl,0,0.34552586,7183 -161325,CCc1ccc(CN2CCSCC2)cc1,0,0.34986413,7035 -161340,COc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,0,0.19407502,14377 -161348,Cc1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1,0,0.3414614,7318 -161350,COc1ccc(N=Nc2c(-c3ccc(OC)cc3)[nH]oc2=O)cc1,0,0.5829492,2275 -161367,O=C(NCCCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.18961406,14684 -161368,Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1,0,0.326551,7829 -161373,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.85425645,229 -161386,CCc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.19383852,14399 -161388,CCOC(=O)Cc1csc(N/N=C\c2ccccc2OC)n1,0,0.41295135,5307 -161408,CN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.2311192,12058 -161422,O=C(Nc1ccccc1)C1C2CCCCC21,0,0.22442241,12463 -161425,COc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.5269903,3105 -161478,Cc1cc(C(=O)NC(C)C2CC2)c(Cl)cc1Cl,0,0.13197017,18937 -161500,O=C(Nc1ccccc1)C1C(c2ccccc2)C1(Cl)Cl,0,0.4546052,4425 -161504,COc1ccc(OCCN2CCOCC2)cc1,0,0.21073851,13316 -161509,C/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.6769243,1306 -161519,COc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.16338618,16621 -161561,COc1ccc(CCNC(=O)CSCc2ccc(Br)cc2)cc1OC,0,0.23304781,11945 -161585,CCN1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.18305235,15179 -161592,O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cl,0,0.4119227,5334 -161596,CS(=O)(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.081841424,22134 -161597,O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ccccn2)CC1,0,0.17095637,16047 -161621,O=C(CC1CCCCC1)NCc1ccccc1,0,0.21196152,13237 -161623,O=C(O)C(Oc1ccc2c(c1)oc(=O)c1ccccc12)c1ccccc1,0,0.57422084,2408 -161630,Cc1cc(Br)cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1O,0,0.73226714,830 -161634,NC(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1,0,0.23413429,11892 -161637,Cc1ccccc1CSCC(=O)Nc1ccccc1F,0,0.21525328,13030 -161638,COc1cccc(OCCn2cc(C=O)c3ccccc32)c1,0,0.6238329,1796 -161642,COc1ccc(C(=O)NCCCc2ccccc2)cc1OC,0,0.19491424,14327 -161644,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,0,0.27309552,9999 -161648,COc1ccc(C)cc1NC(=O)CSCc1ccccc1C,0,0.29037812,9213 -161659,COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl,0,0.270247,10119 -161666,COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])N(C(C)=O)CC2,0,0.22973903,12144 -161702,O=S(=O)(NC1CCCCCCC1)c1ccccc1,0,0.19261907,14493 -161731,COc1cc(CN(C)Cc2cccc3ccccc23)cc([N+](=O)[O-])c1O,0,0.71936035,939 -161733,Cc1ccccc1CSCC(=O)Nc1ccccc1Br,0,0.3372127,7455 -161749,O=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1,0,0.29449764,9031 -161757,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(Br)s1,0,0.7754471,564 -161768,COCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.27825177,9736 -161777,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.57068026,2456 -161787,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O,0,0.31641895,8187 -161790,O=C(CCCc1ccccc1)NCc1ccc(Cl)cc1,0,0.29740578,8920 -161796,CCOc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.50297844,3487 -161800,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccn3)CC2)c1,0,0.18911077,14719 -161801,c1ccc2c(CN3CCSCC3)cccc2c1,0,0.30133536,8747 -161828,O=C(COc1ccccc1)N1CCCCCCC1,0,0.14541017,17921 -161867,CC(C)c1ccc(NC(=O)C2CC2c2ccccc2)cc1,0,0.33785155,7439 -161897,Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.13587046,18648 -161917,Cc1ccc(NC(=O)CCc2ccc(C)o2)c(Br)c1,0,0.26831114,10194 -161921,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1,0,0.4891211,3755 -161924,Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1,0,0.33766305,7445 -161925,[O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21,1,0.5796588,2329 -161933,COc1cccc(CNC(=O)Cn2ccc([N+](=O)[O-])n2)c1,0,0.09680479,21325 -161941,COc1ccc(CC(=S)NCCc2ccccc2)cc1,0,0.32574466,7855 -161958,O=C(c1ccccc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1,0,0.49549344,3629 -161966,COc1ccc(C(C)NC(=O)c2ccncc2)cc1,0,0.13946402,18385 -161969,CCC(CO)NCc1ccc(OCC(O)c2ccccc2)c(OC)c1,0,0.44681916,4594 -161976,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccccc2)CC1,0,0.11082385,20447 -161979,Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.18214461,15237 -161985,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1,0,0.27667195,9817 -161991,COc1ccccc1CNC(=O)Cc1ccc(OC)c(OC)c1,0,0.14178686,18202 -162001,CCOC(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.2192786,12764 -162024,COc1ccc(Br)cc1CN1CCSCC1,0,0.24788445,11178 -162045,Fc1ccccc1CN1CCN(c2ncccn2)CC1,0,0.23699246,11752 -162048,O=C(Nc1ccccc1-c1ccccc1)c1ccccc1[N+](=O)[O-],0,0.55762714,2663 -162055,CC1=C(C)CC(C(=O)Nc2nccs2)C(C(=O)O)C1,0,0.21413691,13099 -162084,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.24793297,11173 -162092,COc1cccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)c1,0,0.110127635,20488 -162107,COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1OC,0,0.35314152,6923 -162111,CCOc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.17404704,15840 -162114,O=C(NCCN1CCCCC1)Nc1cccc(F)c1,0,0.16204518,16718 -162130,C=CCN1CCN(C(=O)CCc2ccccc2)CC1,0,0.102138005,20962 -162133,CCc1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.39030325,5870 -162150,Cc1nc2nc(SCc3ccccc3)[nH]n2c(=O)c1CCC(C)C,0,0.27907392,9711 -162156,COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC,0,0.26172546,10512 -162171,COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1OC,0,0.08706222,21861 -162174,COc1cccc(C(C)NC(=O)c2ccncc2)c1,0,0.12273652,19610 -162178,Cc1cccc[n+]1CC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.16936108,16169 -162183,CCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(C)cc1,0,0.17318888,15903 -162193,NC(=O)c1c(NC(=O)c2ccc(F)cc2Cl)sc2c1CCC2,0,0.74031824,769 -162198,COc1cccc(C(C)NC(=O)C2CCCO2)c1,0,0.1737499,15861 -162211,O=C(COc1ccccc1Cl)N1CCCCCCC1,0,0.15935436,16903 -162224,CC12CC3CC(C)(C1)CC(C(=O)Nc1nncs1)(C3)C2,0,0.11322656,20293 -162227,CC1CN(CC(=O)NCc2ccc(Cl)cc2)CC(C)O1,0,0.1851004,15008 -162238,COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1,0,0.6809975,1263 -162239,Cc1cc(C(=O)NC(C)C2CCCO2)c(C)o1,0,0.14453721,17981 -162258,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1,0,0.24395639,11383 -162270,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1ccccc1,0,0.11570933,20117 -162273,CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,1,0.36911026,6461 -162294,Cc1cc(O)c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1C,1,0.6960898,1137 -162306,Cc1ccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.22725312,12288 -162310,COc1ccccc1C(=O)Nc1ccc2ccccc2c1,0,0.5322745,3029 -162313,COc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1,0,0.76700187,609 -162316,C=CCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1,0,0.65765977,1484 -162317,COc1ccc(N=Nc2ccc(CO)cc2)cc1,0,0.42312837,5076 -162340,CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1,0,0.28512987,9451 -162348,COc1ccc(NC(=O)CCCc2ccccc2)c(OC)c1,0,0.21306765,13169 -162354,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1cccc(Br)c1,0,0.55443025,2717 -162364,COc1cc(/C=N/n2nnnc2N)ccc1OCC(N)=O,0,0.17320986,15899 -162371,Cc1cccc(OC(=O)c2cccnc2)c1C,0,0.2512715,11003 -162376,CCOc1cc(C(=O)NCCCNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc(OCC)c1OCC,0,0.5661519,2532 -162397,O=S(=O)(O)c1ccc(SCc2ccccc2)nc1,0,0.30887195,8435 -162403,O=c1[nH]cnc2ncc(-c3ccc(O)cc3)nc12,0,0.474995,3996 -162407,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OCC(N)=O,0,0.6224828,1811 -162417,COc1ccccc1CNCc1ccc(OC)c2ccccc12,0,0.74880624,714 -162434,COc1ccc(C(=O)Nc2c(N)nc[nH]c2=O)cc1,0,0.21234974,13208 -162441,COc1ccc(NC(=O)C(NC(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.32744136,7801 -162455,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Cl,0,0.32160512,8007 -162463,COc1ccc2[nH]cc(CCNC(=O)Cc3c(F)cccc3Cl)c2c1,0,0.5305074,3065 -162470,CCc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1,0,0.2862579,9394 -162503,CCOc1cc(C=O)cc(N=Nc2cccc([N+](=O)[O-])c2)c1O,0,0.64032274,1639 -162507,COc1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1,0,0.6646643,1420 -162517,Cc1cccc(Cl)c1OCCCn1ccnc1,0,0.38353196,6034 -162528,Cc1cc(C)c(OCCCCCn2ccnc2)c(C)c1,0,0.45433137,4431 -162542,O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.6892308,1194 -162556,Fc1ccccc1COc1cccc2cccnc12,0,0.54998475,2782 -162561,Cc1nc(SCc2ccccc2C#N)n[nH]1,0,0.18317053,15166 -162564,O=C(O)C1=NN(c2ccccc2)C(=O)CC1,0,0.072236754,22580 -162567,O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.18204343,15249 -162570,CC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.12368203,19531 -162577,COc1cccc(C=O)c1OCCN1C(=O)c2ccccc2C1=O,0,0.37376538,6329 -162583,c1ccc(SCCOCCN2CCOCC2)cc1,0,0.2203806,12682 -162588,O=Cc1ccccc1OCCCOc1cccc2cccnc12,1,0.64190537,1623 -162602,FC(F)(F)c1nc(NCc2cccnc2)c2ccccc2n1,0,0.5598025,2633 -162626,CC1=NN(C(C#N)c2ccccc2C)C(c2ccccc2)C1,0,0.45567706,4390 -162652,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1,0,0.1582254,16993 -162677,O=CNCc1nc2ccccc2n1CCCc1ccccc1,0,0.4928565,3668 -162682,COc1cc(CNC2CCCCCCC2)cc(Cl)c1OC,0,0.3643476,6595 -162686,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.2630629,10451 -162688,CC1CCN(CC(=O)Nc2nccs2)CC1,0,0.1532722,17334 -162711,COc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)oc2c1,0,0.5523606,2744 -162725,COc1cccc2cc(C(=O)OCc3ccccc3)c(=O)oc12,0,0.39876893,5651 -162736,C=CCn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.10668314,20700 -162738,CCN(Cc1ccncc1)C(=O)Cc1cccs1,0,0.1183851,19917 -162761,COc1cc(N)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.62429327,1792 -162765,O=C(O)c1ccc(S(=O)(=O)N2CCSCC2)cc1,0,0.11244246,20350 -162768,COC(=O)CCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.25959253,10597 -162771,CCc1ccc(CN2CCCC(CNC(=O)c3cc(OC)cc(OC)c3)C2)cc1,0,0.41312602,5301 -162776,Cc1ccc(C(=O)NCCC(=O)Nc2ccccc2C)cc1,0,0.08286256,22076 -162785,CC(=O)N(C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.15333788,17328 -162790,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.09404371,21474 -162799,COc1ccccc1C(=O)Nc1ccc2[nH]ncc2c1,0,0.40940925,5392 -162818,CC(C)Oc1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.17048208,16095 -162824,CCC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.24225675,11472 -162825,CCOc1ccc(C(=S)NC2CCCCC2)cc1OCC,0,0.21963263,12738 -162832,COc1ccc(C(C)NC(=O)C2CCCC2)cc1OC,0,0.12741485,19276 -162842,O=C(NCC(=O)N1CCCCCC1)c1ccc(Br)cc1,0,0.09104147,21638 -162852,Cc1cccc(C(=O)O)c1NC(=O)Cc1cccc2ccccc12,0,0.18461883,15042 -162877,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccccc1,0,0.15800373,17009 -162891,OCc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1,0,0.3489239,7067 -162894,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccccc2O)CC1,0,0.2913392,9171 -162899,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1,0,0.36517507,6569 -162902,COc1ccc(C(=O)C2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1,0,0.45121872,4495 -162911,C=CCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.36709017,6510 -162919,CCOC(=O)C1(CCOC)CCN(C/C=C/c2ccccc2OC)CC1,0,0.4334627,4854 -162921,O=C(Cc1cccc2ccccc12)Nc1ccc(O)cc1C(=O)O,0,0.20719722,13539 -162955,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2c(F)cccc12,0,0.47001892,4093 -162979,CC(C)Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)o1,0,0.4968922,3612 -162993,COc1ccc(C)c(NC(=O)NCCc2cnc[nH]2)c1,0,0.19288658,14467 -163001,COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(C)c1C,0,0.24897857,11104 -163004,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1,0,0.33505628,7531 -163020,O=C(CCC(=O)c1ccc(F)cc1)NC1CCCN(Cc2ccccc2F)C1,0,0.14753866,17749 -163027,CC(C)(CO)CNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.5934667,2145 -163054,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.13085254,19011 -163059,Cc1nc(NC(=O)CN2CCCCC2)sc1C(=O)N(C)C,0,0.19138126,14567 -163079,COc1cccc(N2CCN(c3nc(C)cc(=O)[nH]3)CC2)c1,0,0.29551044,8993 -163089,CCOC(=O)C1(CCOc2ccccc2)CCN(C(C)CSC)CC1,0,0.19294932,14461 -163096,NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21618603,12976 -163105,OCCOc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1,0,0.4523074,4476 -163108,Cc1ccc(C(C)NC(=O)C2CCCC2)cc1C,0,0.17320025,15900 -163110,CC(NC(=O)CN1CCOCC1)c1ccccc1,0,0.11120225,20423 -163154,O=c1cc(-c2ccccc2O)nc(-c2ccccc2)[nH]1,0,0.6676447,1389 -163167,O=[N+]([O-])c1cc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl,0,0.67525035,1323 -163189,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)cc1Cl,0,0.61285144,1932 -163204,O=S1(=O)N=C(N2CCCC2)c2ccccc21,0,0.19738263,14172 -163209,NC(=O)NCC(c1ccccc1)C1CCCCC1,0,0.19608632,14254 -163222,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)Nc3ccc(O)cc3)cc12,0,0.3586044,6768 -163224,COc1cccc2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)oc12,0,0.36557996,6556 -163226,CCCc1c(C)nc(N2CCN(c3ccccc3OC)CC2)[nH]c1=O,0,0.36592534,6544 -163238,CCCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,0,0.36836764,6484 -163251,CCOc1cccc2cc(C(=O)Oc3ccc(OC)cc3)c(=O)oc12,0,0.5187313,3243 -163271,COc1cccc(C(=O)c2cc3cc(Cl)ccc3[nH]2)c1,0,0.67468,1328 -163292,Cc1ccccc1NC(=S)NC1CCCC1,0,0.1831901,15164 -163293,Cc1ccc2[nH]c(C(=O)N3CCN(C=O)CC3)cc2c1,0,0.37290537,6359 -163299,COC1C(C)=C(C)C(=O)N1Cc1ccccc1,0,0.2862258,9397 -163335,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.22275876,12549 -163337,CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.14208609,18175 -163347,NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.30393434,8636 -163356,CC(C)N1CC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O,0,0.18396762,15104 -163364,COC(=O)CC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.1370568,18573 -163368,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-],0,0.19366045,14407 -163385,CC1CN(C(=S)Nc2ccc(Cl)cc2)CC(C)O1,0,0.21980949,12723 -163404,Cc1cccc(NC(=S)NCCc2ccccc2)c1C,0,0.36496505,6576 -163405,O=C(Nc1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.23021638,12111 -163407,Cc1cc(C)cc(OCC(=O)Nc2ccncc2)c1,0,0.14427163,17998 -163424,Fc1ccccc1NC(=S)NCc1ccccc1,0,0.30968145,8414 -163427,O=C(Nn1cnnc1)c1cc(Cl)ccc1Cl,0,0.1835615,15132 -163428,O=C(Nc1cccc2c1CCCC2)c1ccccc1Br,0,0.33956856,7387 -163440,Fc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.50783515,3405 -163441,CCCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.40527934,5485 -163447,CCOC(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1,0,0.14876583,17678 -163450,COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.16279066,16663 -163452,O=C(O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.20752227,13520 -163465,COc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.27761692,9767 -163468,O=S(=O)(NCC1CCCO1)c1ccccc1,0,0.18051614,15364 -163471,COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.26047984,10565 -163472,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1Cl,0,0.13866526,18434 -163480,C=Cn1cc[n+](CC(=O)c2cccs2)c1,0,0.2005119,13987 -163487,CCCCC(CC)CNCc1cccn1CCN1CCOCC1,0,0.2377566,11711 -163499,O=C(O)COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.269478,10147 -163504,CC(CCc1ccccc1)NC(=O)c1ccc(F)cc1,0,0.19876336,14092 -163505,CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)c(Br)c1,1,0.38374797,6029 -163510,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(F)cc1,0,0.5272351,3102 -163515,CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-],0,0.23108943,12060 -163518,CCN(C(=O)N1CCOCC1)c1ccccc1,0,0.08069474,22198 -163522,O=C1CC(c2ccccc2Cl)CC(O)=C1C=NCCCO,0,0.36568967,6551 -163542,O=[N+]([O-])c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,1,0.48759824,3782 -163543,COc1ccc(Cl)cc1C(=O)Nn1cnnc1,0,0.19615689,14250 -163546,Fc1ccc(CNC(=S)Nc2ccccc2F)cc1,0,0.39765045,5690 -163577,Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1,0,0.30720988,8503 -163604,CCCNC(=O)c1ccc(COc2cccc3ccccc23)o1,0,0.5105976,3366 -163612,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N+](=O)[O-],0,0.3289445,7750 -163619,COc1ccccc1CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.28344196,9523 -163638,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc(F)c1,0,0.2270335,12304 -163645,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(C)(=O)=O)cc1,0,0.16410127,16564 -163655,CN(C)CCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.20398773,13755 -163680,N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12,0,0.39175853,5828 -163687,COc1ccccc1CN1CCN(C(=O)c2ccco2)CC1,0,0.13974483,18359 -163700,CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.41856104,5174 -163704,O=Cc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.5756775,2384 -163723,CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.44003886,4714 -163765,COc1cc(C(=O)Nc2cccc3c2CCCC3)cc(OC)c1OC,0,0.5258347,3118 -163789,COc1cc(C(=O)N2CCCc3ccccc32)c([N+](=O)[O-])cc1OC,1,0.36044374,6721 -163796,Cc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1,0,0.49778447,3590 -163807,S=C(NCc1ccccc1)N/N=C/c1cccs1,0,0.3850999,5995 -163808,CCOC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1,0,0.09938363,21145 -163813,COCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.105469294,20761 -163833,Cc1ccc(CSCCNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1,0,0.09778702,21260 -163835,COc1ccc(N2CCN(C(=S)Nc3cccc(OC)c3)CC2)cc1,0,0.28701818,9363 -163843,COCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.24131782,11534 -163903,CC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.28980902,9235 -163910,CC(C)CC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.16801904,16272 -163934,CCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C1CCCCC1,0,0.454934,4414 -163936,Cc1cccc(Nc2cc(C)nc3ccccc23)c1,0,0.69464225,1154 -163943,COc1cccc(OCC(=O)Nc2ccncc2)c1,0,0.11004488,20495 -163946,CCC1SC(=Nc2cccc(C)c2)NC1=O,0,0.2880594,9311 -163950,COc1ccccc1NC(=O)Cc1cccc2ccccc12,0,0.36343822,6624 -163952,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)c(OC)c1,0,0.14190923,18195 -163974,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.4479897,4565 -163982,COc1cc(/C=C2\SC(=Nc3ccccc3OC)NC2=O)ccc1O,1,0.8986095,112 -163996,Cc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O,0,0.12731662,19285 -163997,CCOC(=O)Nc1ccc2c(c1)N(CCCN(C)C)c1ccccc1CC2,0,0.34271523,7278 -164014,COc1cccc(C(=O)Nc2cccc3ccccc23)c1OC,0,0.5618017,2597 -164028,CC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.06178233,22931 -164033,COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.20772852,13506 -164036,COc1ccccc1N1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1,0,0.25734457,10703 -164038,COc1ccc([N+](=O)[O-])cc1C(=O)C(=O)c1ccccc1,0,0.49421874,3653 -164046,COc1ccccc1N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,0,0.35560727,6847 -164049,Cn1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21,0,0.5663731,2529 -164101,CCC(C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)c1ccccc1,0,0.46427706,4222 -164102,CCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.21708865,12918 -164122,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.25318912,10899 -164134,O=C(CCC1CCCCC1)Nc1nncs1,0,0.18116151,15301 -164155,Cc1cc(C)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1,0,0.8094753,408 -164196,CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.23625042,11794 -164211,Cc1ccc(NC(=O)CCN2CC(C)OC(C)C2)cc1,0,0.15931788,16907 -164217,CCCCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.14979762,17593 -164218,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1,0,0.18464091,15041 -164244,Cc1ccc(Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.26818353,10204 -164251,O=C(COc1ccc(Br)cc1)OCCN1CCCCC1,0,0.26993808,10131 -164260,COC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1,0,0.27409405,9957 -164273,Cc1cc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)ccc1Cl,0,0.22941475,12164 -164286,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1,0,0.14879698,17672 -164297,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.28945467,9251 -164362,O=C(CCCc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.16972838,16144 -164364,CC(C)CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.3605751,6718 -164368,COc1cccc(-c2nnn(CC(=O)N3CCCCC3)n2)c1,0,0.09626289,21352 -164369,O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.33143237,7662 -164370,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,0,0.737944,789 -164374,CC(C)=NOCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O,0,0.1785442,15516 -164379,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl,0,0.27426222,9946 -164434,O=C(NNC(=O)c1ccc(O)cc1O)c1ccc(-c2ccccc2)cc1,0,0.5184445,3247 -164468,CC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1,0,0.4792282,3917 -164470,CC(=O)Nc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,1,0.097499184,21275 -164474,O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.16726017,16343 -164481,O=C(O)C(NS(=O)(=O)c1ccccc1)C(O)c1ccccc1,0,0.2509702,11016 -164487,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.38885748,5910 -164498,Nn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O,0,0.6152434,1898 -164502,COc1ccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc1,0,0.24494271,11324 -164507,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C,0,0.26586324,10305 -164510,COc1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.14552897,17904 -164545,CC(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1,0,0.27742082,9777 -164547,NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.5051087,3453 -164556,CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1,0,0.3256018,7861 -164588,Cc1cc2nc(/C(C#N)=C\c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2cc1C,0,0.79421383,476 -164590,COc1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(OC)c1,0,0.15064934,17535 -164593,COc1ccccc1CN1CCc2c([nH]c3ccccc23)C1,0,0.62981224,1737 -164605,C=CCSc1ccccc1C(=O)Nc1ncn[nH]1,0,0.14952935,17614 -164618,COC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1,0,0.061662093,22937 -164624,COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.7386576,784 -164632,COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC,0,0.24125497,11542 -164640,CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1,0,0.28162864,9607 -164647,Cc1ccc(C(C)C)c(OCCCCN2CCNCC2)c1,0,0.32544434,7872 -164654,CCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1,0,0.3886024,5915 -164655,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.34272668,7276 -164661,CC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.7394882,776 -164672,COc1ccc(CN2CCC(N3CC(C)OC(C)C3)CC2)c(OC)c1OC,0,0.33820724,7427 -164708,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.1615589,16747 -164722,Brc1ccccc1CNCCc1ccc2c(c1)OCO2,0,0.3923843,5813 -164737,Cc1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(C)c1,0,0.5171421,3265 -164740,O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1,0,0.18999712,14652 -164752,Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C,0,0.2161511,12980 -164754,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)CCCCCBr)CC1,0,0.074448794,22491 -164756,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl,0,0.426895,4987 -164772,Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1,0,0.40011188,5622 -164775,O=C(O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.2860753,9403 -164780,Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1,0,0.42673117,4991 -164782,NNC(=O)Cn1c(-c2ccccc2)cc2ccccc21,0,0.45057923,4511 -164789,COc1cccc(C(=S)N2CCCC2)c1OC,0,0.1560651,17144 -164792,COc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1,0,0.17638083,15677 -164793,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)c(OC)c1,1,0.59153676,2163 -164798,O=S(=O)(c1ccc(F)cc1)n1cnc2ccccc21,0,0.3170868,8169 -164804,COc1ccc(NC(=O)CCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.07826655,22324 -164842,CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1,1,0.6575635,1486 -164854,COc1ccc(CN2C(=O)C(C)=C(C)C2OC)cc1,0,0.37689665,6240 -164872,CN1CCCC(OC(=O)c2cccc(Br)c2)C1,0,0.28703898,9362 -164876,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O,0,0.26189557,10503 -164884,CN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.32124507,8029 -164888,CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1,1,0.2937719,9066 -164895,O=C(O)c1[nH]c2ccccc2c1C(c1cc(Br)ccc1O)c1c(C(=O)O)[nH]c2ccccc12,0,0.6080488,1989 -164904,O=[N+]([O-])c1ccccc1/C=N\Nc1nccs1,0,0.42901993,4950 -164910,O=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.109700225,20516 -164912,CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O,0,0.64009637,1642 -164931,Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1,0,0.7170813,957 -164934,NC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1,0,0.39009684,5877 -164973,O=[N+]([O-])c1ccccc1OCCNCc1ccccc1,0,0.34991953,7030 -164992,Cc1nc2ncccn2c1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.62047255,1834 -164995,C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.15851396,16968 -165017,CC1=C(C)CC(C(=O)Nc2nc(C)cs2)C(C(=O)O)C1,0,0.2519076,10963 -165018,COC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C,0,0.54861414,2799 -165022,Cc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(Cl)cc1Cl,0,0.16567619,16443 -165030,COc1cc(C)c(C)cc1S(=O)(=O)n1c(C)nc2ccccc21,0,0.46436357,4219 -165032,COc1ccc2[nH]cc(CCNCc3cccnc3)c2c1,0,0.384799,6005 -165040,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F,1,0.7831461,529 -165043,COc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.4734238,4031 -165048,Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F,0,0.40871966,5407 -165052,O=C(O)c1cc(NC(=O)c2cccc(F)c2)cc(NC(=O)c2cccc(F)c2)c1,0,0.42165557,5107 -165063,CC(C)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.14718026,17777 -165069,CCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.49023116,3727 -165078,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1Br,0,0.1755498,15729 -165092,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(OC)c2OC)cc1,0,0.50642276,3428 -165094,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NN)cc1,0,0.25641114,10743 -165112,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.15777698,17023 -165148,O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.44084507,4697 -165150,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4OC)cc3)C(=O)N=C2S1,0,0.66341245,1428 -165156,Cc1cccc(NC(=O)CCc2ccccc2)c1C,0,0.2500335,11059 -165161,C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1,0,0.37657014,6247 -165172,CC(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.26416537,10397 -165179,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,0,0.3232544,7947 -165185,O=c1[nH]c(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,0,0.70637614,1057 -165200,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(C)cc2C)CC1,0,0.3752981,6283 -165201,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.22911331,12183 -165203,CCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl,0,0.6474802,1571 -165208,COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.3864069,5964 -165215,CC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1,0,0.13489936,18725 -165217,CC(C)c1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.100810155,21052 -165230,CCOc1ccccc1N(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccccc1,0,0.44702622,4590 -165233,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccncc1,0,0.20870262,13442 -165234,O=C(Nc1ccccc1F)c1cc(C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1,0,0.5412785,2914 -165246,COC(=O)c1cc(C(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1,0,0.33812398,7430 -165252,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)c1ccccc1,0,0.5078982,3404 -165254,COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC,0,0.25415975,10860 -165267,CCOC(=O)Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.12740242,19278 -165283,COc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1,0,0.3194075,8093 -165290,CC1(C)CC(=O)C=C(NCCc2ccccc2)C1,0,0.13543244,18686 -165293,COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1,0,0.6053507,2019 -165311,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.218469,12829 -165317,COc1ccc(C)cc1NCc1ccc([N+](=O)[O-])cc1,0,0.53053015,3064 -165323,COc1ccc(-c2csc(N(C)C(=O)c3ccco3)n2)cc1,0,0.47554412,3988 -165327,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.30179837,8731 -165329,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1O,0,0.9229025,65 -165342,COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3F)s2)cc1OC,0,0.46488416,4210 -165351,COc1ccc(OC)c(/C=C2\N=C(c3ccccc3)OC2=O)c1,0,0.5241269,3153 -165366,CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12,1,0.49787953,3589 -165376,Cc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.20128366,13939 -165390,CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.17870682,15499 -165391,COc1cccc(C(O)c2nc3ccccc3n2C)c1,0,0.47232866,4056 -165395,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1,0,0.24694389,11229 -165403,C=CCNC(=S)NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.7172063,955 -165437,O=C(O)CC(Cc1ccc(Br)cc1)C(=O)Nc1ccccc1,0,0.18277122,15192 -165439,Cc1ccc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.22872084,12200 -165444,COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.21950072,12748 -165451,COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.25476044,10827 -165455,CCCOc1ccc(C2=CSC3=NCCN23)cc1,0,0.3503565,7018 -165458,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.65485495,1512 -165465,CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1,0,0.24521624,11309 -165472,COc1ccc2[nH]c3c(c2c1)CCNC3C,0,0.41615748,5233 -165475,CC(C)(C)C(=O)N1c2ccccc2CCc2ccccc21,0,0.4787849,3926 -165489,COc1ccc(-n2c(NNC(C)=O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.4399789,4717 -165491,NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1,0,0.0989258,21176 -165492,Fc1ccccc1OCCn1c(=S)[nH]c2ccccc21,0,0.36558148,6555 -165512,COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1,0,0.36635643,6533 -165546,COc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.19103691,14594 -165550,COc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OC)cc1Cl,0,0.125685,19391 -165582,CC(CN1CCCCC1)c1ccccc1,0,0.24640124,11255 -165602,N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NC1CC1,0,0.4599408,4302 -165605,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl,0,0.3360488,7496 -165614,Cc1cc(=O)oc2c(C)c3occc3cc12,0,0.5316765,3043 -165617,COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.10640301,20715 -165623,Cc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1,0,0.62329,1803 -165630,COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1,0,0.6444297,1602 -165635,Cc1c(C=O)c2ccccc2n1Cc1ccccc1,0,0.69288623,1167 -165646,CCN(CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1,0,0.70876515,1030 -165662,O=C(Nc1ccccc1Cl)c1ccc2ccccc2c1,0,0.5443544,2865 -165664,COc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.3355776,7508 -165668,CC(NC(=O)c1ccncc1)c1ccccc1,0,0.13740547,18542 -165680,COc1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.23727706,11740 -165689,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.5160775,3292 -165694,CC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.57888126,2340 -165703,COc1ccc(CSC2=NCCN2)cc1Br,0,0.21826188,12838 -165706,Cc1ccc(Cn2c(N)nc3ccccc32)cc1,0,0.47827518,3938 -165711,N#CC1(N2CCN(C(=O)c3ccccc3)CC2)CCCCC1,0,0.13353807,18830 -165713,C=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1,0,0.08890743,21766 -165723,CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1,0,0.26343012,10428 -165730,COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1OC,0,0.18363637,15125 -165741,COc1cccc(NC(=O)CNC(=O)c2ccc(C)o2)c1,0,0.11242748,20352 -165777,CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,0,0.29394108,9059 -165780,O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12,0,0.28911904,9268 -165807,Cc1cc(C)n2nc(-c3ccc(Br)cc3)cc2n1,0,0.5342873,3003 -165817,CCOCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.16126543,16776 -165819,CC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14447978,17985 -165821,O=C(O)c1ccc(OCCN2CCCC2=O)cc1,0,0.077433206,22362 -165828,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1F,0,0.13405737,18780 -165837,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.2533387,10892 -165848,O=C(Nc1ccc(Cl)cc1)C1C2CCCCC21,0,0.32066858,8047 -165872,Nc1nc2ccccc2n1CCOc1ccc(Br)cc1,0,0.5215071,3197 -165904,COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1,0,0.6517986,1539 -165935,Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3)on2)c1,0,0.5584881,2655 -165939,Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1,0,0.50771743,3409 -165947,O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1,0,0.40690908,5441 -165960,O=C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.17407084,15838 -165980,Cn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.475258,3992 -165997,CCn1c(CNC(=O)c2ccccc2Cl)cc2ccccc21,0,0.27633572,9839 -166008,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1,0,0.045807015,23276 -166045,COc1ccccc1CNC(=O)Cc1ccccc1,0,0.19574803,14268 -166053,c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1,0,0.58009577,2326 -166072,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2[N+](=O)[O-])NC(=O)N1C,0,0.34360597,7246 -166076,COc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.71658325,964 -166078,COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20927668,13403 -166083,COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.93918765,36 -166084,Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,1,0.7235724,909 -166086,CC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.37134227,6408 -166097,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O,0,0.21454473,13074 -166099,CC(C)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.117476,19996 -166101,CCOC(=O)c1sc(NC(=O)Cc2ccccc2OC)nc1C,0,0.36644924,6528 -166115,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.33782503,7441 -166118,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1,0,0.46917182,4117 -166120,CSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.5289126,3083 -166129,Cc1cc(C)nc(SCc2ccc(Cl)cc2)n1,0,0.38551545,5983 -166130,CC(=O)Oc1ccc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.310048,8405 -166131,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1,0,0.24115469,11548 -166162,Cc1ccc2nc(CCc3ccc(N)cc3)[nH]c2c1,0,0.60754806,1996 -166166,CCCC(C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.14358611,18050 -166172,CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.11854998,19899 -166220,COc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC,0,0.18415779,15086 -166224,CCOC(=O)c1ccccc1N=Cc1c(O)c2ccccc2oc1=O,0,0.66795397,1385 -166235,COc1cc2c(cc1OC)C(c1ccc(O)cc1)NCC2,0,0.47808665,3944 -166243,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(O)c1,0,0.42477086,5028 -166254,Cc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,0,0.18200451,15254 -166255,Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1,0,0.29081646,9194 -166257,NC(=O)c1oc2ccccc2c1NC(=O)Cc1ccccc1,0,0.17952937,15432 -166275,Cc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1,0,0.17677729,15646 -166281,COc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1,0,0.62685895,1766 -166291,CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3,0,0.20522001,13673 -166311,COc1ccc(OC)c(S(=O)(=O)NCCCn2ccnc2)c1,0,0.13819683,18473 -166315,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.32061496,8053 -166320,Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)c(C)c1,0,0.7650815,616 -166323,O=C(CCCCC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.12354901,19547 -166328,COc1cccc(NC(=O)CNCc2ccccc2)c1,0,0.27667147,9818 -166337,CCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.23646665,11785 -166352,COc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,0,0.26320735,10441 -166356,CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1,1,0.3689707,6465 -166360,O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1,0,0.46916917,4118 -166361,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.3822413,6063 -166370,CC(=O)N1N=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1,0,0.2140352,13109 -166377,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br,0,0.46920303,4116 -166390,O=C(Nc1cccc2ncccc12)c1ccccc1Cl,0,0.4324499,4876 -166391,O=c1[nH]c2ccc(NCc3ccc(F)cc3)cc2[nH]1,0,0.39598253,5734 -166394,CC1(C)CC(NC(=O)c2ccc(Cl)cc2)CC(C)(C)N1,0,0.18211013,15242 -166412,COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc(OC)c1OC,0,0.74890906,713 -166428,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.54757226,2812 -166440,COc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.20247291,13864 -166441,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1[N+](=O)[O-],0,0.20723203,13535 -166444,CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,0,0.30895695,8432 -166456,CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.6225386,1810 -166460,O=C(N/N=C/c1ccccc1O)c1cccc2ccccc12,0,0.7211521,922 -166464,CC(C)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.74020594,770 -166465,CCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.3507615,7006 -166474,COc1ccc(NC(=O)c2cc3ccccc3o2)cc1OC,0,0.33334213,7588 -166497,Cc1cc(=O)[nH]c(SCCc2ccccc2)n1,0,0.27252895,10023 -166517,COc1c(S(=O)(=O)NCCCn2ccnc2)ccc(Cl)c1Cl,1,0.26312318,10444 -166519,COc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1,0,0.10470901,20811 -166521,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1,0,0.095174864,21417 -166522,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1,0,0.33021644,7701 -166529,CC1CCC(N2CCN(C(=O)c3ccccc3F)CC2)CC1,0,0.12213237,19653 -166533,Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)c1,0,0.14078797,18290 -166540,COc1cc(NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1,0,0.47055608,4082 -166544,CCc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.1912203,14583 -166562,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O,0,0.56188565,2595 -166566,CCCC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.15045837,17546 -166570,CC(Cc1ccccc1)NC(=O)CCCCC(=O)NC(C)Cc1ccccc1,0,0.16884746,16203 -166642,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.31259748,8316 -166645,Cc1cc(C)nc(SCc2c(F)cccc2Cl)n1,0,0.45663074,4369 -166660,O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1,0,0.8136424,391 -166667,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1,0,0.59682006,2112 -166674,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.45988023,4303 -166687,COC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.31367865,8270 -166699,COc1ccc(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)c(OC)c1,0,0.8171034,372 -166700,COC(=O)Cn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21,0,0.71695024,960 -166704,CCN(CC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.24770696,11188 -166710,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c(OC)c1,0,0.10326823,20903 -166716,Cc1cccc(C(=O)NNC(=O)c2ccc(O)cc2)c1,0,0.17338067,15886 -166730,COc1cc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc(OC)c1OC,0,0.62564564,1775 -166748,C=CCn1c(NCc2ccccc2OC)nc2ccccc21,0,0.34746948,7115 -166749,Oc1ccc(Cl)cc1CNc1ccccn1,0,0.36341855,6625 -166774,Cc1ccc(Cn2cccc(NS(C)(=O)=O)c2=O)cc1,0,0.28017095,9668 -166776,CCS(=O)(=O)N1CCC(NC(=O)C(Cc2cc(OC)ccc2OC)NC(C)=O)CC1,0,0.09006833,21702 -166808,Cc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1,0,0.24361745,11401 -166819,COC(=O)CNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.12973158,19098 -166832,CCN(CC)C(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21,0,0.5884576,2199 -166846,C=CCOc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.24050675,11582 -166852,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.3752477,6285 -166853,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(F)cc1,0,0.58615303,2232 -166890,CCc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.4359166,4802 -166894,COc1ccc(C(=O)O)cc1NCc1ccc(C)s1,0,0.28642598,9384 -166895,CS(=O)(=O)N1CCCC(C(=O)Nc2cccc(F)c2)C1,0,0.16262645,16672 -166914,Cc1c(F)cccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.29199824,9143 -166919,Cc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N,0,0.30160284,8740 -166923,O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1,0,0.6141177,1916 -166933,COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1,0,0.7232732,910 -166939,CC(=O)c1cnc2nc(SCc3cccc(C)c3)nn2c1C,0,0.32380298,7922 -166940,COc1ccc(C(=O)NCCc2ccccc2)cc1OC,0,0.19075674,14607 -166946,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1,0,0.35170856,6975 -166952,CCCn1nnnc1NCc1ccc(OC)cc1OC,0,0.18798365,14801 -166963,CC(C)(C)N1CC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1=O,0,0.18862727,14750 -166981,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccncc2)c1,0,0.34596738,7168 -166996,O=[N+]([O-])c1cccnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.32995695,7711 -167019,COCCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O,0,0.06380685,22876 -167025,COc1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.4114647,5345 -167031,O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1,0,0.1961988,14246 -167046,C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.14312857,18087 -167090,COc1ccc(CNCCCSc2ncccn2)cc1OC,0,0.21059968,13324 -167118,O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21136285,13277 -167144,C=CCNC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.20998996,13357 -167148,CC(C)c1ccc(C(O)c2nc3ccccc3n2C)cc1,0,0.61964905,1849 -167161,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccn2)cc1OC,0,0.3602022,6728 -167192,C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.21224678,13216 -167197,CC(C)(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1,0,0.11077027,20454 -167212,C#Cc1ccc([C@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.7804011,544 -167220,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.72956014,863 -167286,COC(=O)c1cn(C(=O)c2ccc(F)cc2)c2ccccc12,0,0.3420455,7294 -167289,CSc1ccccc1C(=O)NCCCn1ccnc1,0,0.14125925,18251 -167290,CN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O,0,0.09774233,21265 -167310,CC(CN1CCCC1)OC(=O)c1ccc(F)cc1,0,0.2699066,10134 -167318,O=C(O)CNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCC(=O)O)ccc1-2,0,0.35117453,6997 -167351,C=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC,0,0.31749883,8155 -167353,CCCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.533169,3016 -167363,COc1cc(S(=O)(=O)NCc2ccccn2)ccc1Cl,0,0.2728115,10008 -167374,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.15742868,17045 -167391,COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(F)c2)CC1,0,0.30133125,8748 -167446,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1Cl,0,0.21758641,12876 -167454,COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,0,0.13325687,18858 -167463,CCOc1cc(OCC)cc(C(=O)NCc2ccco2)c1,0,0.29353076,9078 -167465,CC(=O)c1cn(CCOc2ccccc2C)c2ccccc12,0,0.45790115,4344 -167469,Cc1nc2ccccc2n1CCOc1ccc(F)cc1,0,0.37438402,6308 -167490,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl,0,0.18083969,15332 -167492,CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12,0,0.60035616,2072 -167497,CC(=O)C(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22095272,12649 -167525,COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17498286,15768 -167527,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F,0,0.31538883,8215 -167530,O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccccc1F,0,0.34751734,7114 -167531,COc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1,0,0.27320817,9997 -167540,CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.3236335,7930 -167542,CCCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21,0,0.5902453,2172 -167548,COc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,0,0.24062163,11575 -167555,CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.17415085,15834 -167558,COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1,0,0.25482893,10822 -167563,Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1,0,0.47021773,4089 -167566,COc1ccc(C(=O)Nc2cccnc2Cl)cc1OC,0,0.29787844,8904 -167598,CCOC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.43110046,4906 -167627,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2Br)NC(=O)N1,0,0.3025151,8706 -167633,N#CCCN(CCC#N)C(=O)C1c2ccccc2Oc2ccccc21,0,0.24712044,11215 -167656,COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cn1,0,0.26135394,10525 -167661,O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCCCC1,0,0.11912006,19857 -167674,Cc1cc(C)nc(NCc2ccc(Cl)cc2)n1,0,0.3397773,7379 -167700,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.25404206,10867 -167707,O=C(Cc1ccc(Cl)cc1)N1CCOCC1,0,0.12207552,19658 -167712,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(C)cc1,0,0.23887315,11661 -167718,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O,0,0.2608853,10548 -167735,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,0,0.19918846,14065 -167741,COc1cccc(NC(=O)C2CCCO2)c1,0,0.19496691,14323 -167748,C=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1,0,0.20947345,13388 -167771,CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,0,0.424463,5035 -167777,Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,0,0.33790514,7437 -167782,CC(=O)c1cn(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc12,0,0.28588155,9408 -167785,Cc1ccc(NC(=O)CN2CCCC2)cc1Br,0,0.17390607,15850 -167792,Cc1cccc(Nc2nc(-c3ccc(F)cc3)cs2)n1,0,0.63115376,1722 -167808,CCC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.13598995,18641 -167809,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.059369396,23000 -167826,CCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1,0,0.14247033,18143 -167833,COc1ccc(NC(=O)C2CCCO2)c(OC)c1,0,0.1441592,18005 -167855,CNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.39068756,5858 -167876,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c(C#N)c1C,0,0.3994623,5637 -167877,COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.48607114,3801 -167887,CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Cl,0,0.6201658,1838 -167896,CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,0,0.40676954,5444 -167904,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.07856159,22313 -167907,O=C(c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2952327,9005 -167912,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,0,0.16062811,16824 -167927,N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O,0,0.84433216,275 -167929,CC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1,0,0.08764373,21832 -167946,CC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.36058626,6717 -167954,COc1ccc(Cc2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC,0,0.5664229,2528 -167959,C=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.09472678,21449 -167969,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.117938645,19955 -167976,O=C(O)c1cccc2c1C(=O)N(Cc1ccccc1)C2,0,0.16522145,16475 -167982,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.6719753,1349 -167984,Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1,0,0.3338609,7570 -167989,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(Cl)c1Cl,0,0.11388545,20238 -167992,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCN(C)C,0,0.6646684,1419 -168011,C=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.09727266,21292 -168018,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc12,0,0.7739139,570 -168032,COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1,0,0.30376363,8644 -168046,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1,0,0.4618652,4267 -168048,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,0,0.07939473,22265 -168052,CN(C)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn12,1,0.8030674,442 -168074,Cc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1,0,0.17187203,15985 -168086,COc1ccccc1CNC1CCCc2ccccc21,0,0.3962063,5724 -168090,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,0,0.49187675,3690 -168094,CC(O)c1nc2ccccc2n1CCCc1ccccc1,0,0.35207412,6968 -168106,CCOCCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.61382324,1918 -168112,CC(C)OCCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.6025084,2055 -168120,CCC(C(=O)O)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.29607487,8968 -168155,CC(C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O,0,0.14654006,17839 -168158,COc1ccccc1CNS(=O)(=O)c1cccs1,0,0.20430695,13730 -168185,CC(C)NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.2137269,13125 -168195,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCc1ccco1,0,0.16942969,16166 -168207,COc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1,0,0.181608,15276 -168220,Cc1cccc(NCc2cccc3ccccc23)n1,0,0.51450175,3315 -168231,Cc1ccc(C)c(-c2csc(-c3cccnc3)n2)c1,0,0.6287053,1747 -168239,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.15011266,17565 -168240,Cc1cc(Cl)ccc1OCC(=O)Nc1ccncc1,1,0.24733686,11207 -168244,CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1,1,0.72072726,925 -168249,COc1ccc(-c2nc(-c3ccncc3)no2)c(OC)c1,0,0.20830575,13467 -168278,Cc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1,0,0.34667784,7144 -168283,CCCC1(C(=O)OC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.17497347,15770 -168290,CCc1nc2sc3c(c2c(=O)n1CCO)CCC3,0,0.58093846,2316 -168296,C=CCOc1ccc(CNCc2cccnc2)cc1OCC,0,0.3287883,7753 -168298,C=CCOc1ccc(CNCC2CCCO2)cc1,0,0.19931251,14058 -168333,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1Br,0,0.080723315,22194 -168335,CCOc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.32996246,7709 -168340,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1Cl,0,0.66059834,1456 -168342,CCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1,0,0.24056044,11580 -168343,CCc1cccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)c1,0,0.21869867,12811 -168352,CCC(Oc1ccccc1F)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.20632328,13603 -168354,COc1ccc(OC)c(CNCCc2ccc(OC)c(OC)c2)c1,0,0.30739254,8494 -168358,Cc1ccc2nc(N3CCN(C(=O)c4ccccc4F)CC3)c(C#N)cc2c1,1,0.8180145,369 -168360,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.4572856,4353 -168362,COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.31739265,8159 -168373,COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1,0,0.42237663,5092 -168374,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1cccc(C(C)=O)c1,0,0.1194888,19833 -168375,CC(=O)Nc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.16517746,16478 -168376,COc1ccc(-c2noc(=O)n2Cc2ccc(C#N)cc2)cc1,0,0.29626426,8960 -168379,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Br)cc1)C(C#N)=C(N)N2,0,0.31571996,8205 -168380,Cc1ccc(C(=O)NC2=NCCS2)cc1Cl,0,0.13491404,18724 -168438,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.2507362,11027 -168440,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.23441151,11878 -168445,CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1,0,0.4923741,3677 -168467,CCn1c(/C=C/c2ccccc2F)nc2ccccc2c1=O,0,0.8423921,284 -168470,Cc1ccc(NC(=O)Nc2cccc(F)c2)nc1,0,0.23779105,11708 -168479,S=c1[nH]nc(COc2ccccc2)n1-c1ccc(Cl)cc1,0,0.43362632,4849 -168483,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.3128173,8300 -168506,COc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br,0,0.71312773,998 -168514,CN(C)CCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.49106747,3700 -168518,C=C(c1ccccc1)[n+]1cccc(C(=O)O)c1,0,0.18138361,15286 -168521,COc1ccccc1CC(=O)N1CCOCC1,0,0.07529066,22449 -168527,CC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.38754004,5937 -168540,CCCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21,0,0.542989,2889 -168541,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)s1,0,0.5001953,3539 -168552,Cc1cc(N/N=C/c2ccccc2O)c2ccccc2n1,1,0.8472816,270 -168557,CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.38186654,6077 -168561,CC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)O)c2)C1,0,0.0824055,22101 -168565,CC1CCCC(C)N1C(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.13182725,18948 -168578,CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21,0,0.6369367,1667 -168592,O=C(c1c(F)cccc1F)N1CCCc2ccccc21,0,0.26583856,10308 -168615,CCN(CC)CCCN(CC(=O)N(C)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.21322285,13160 -168626,COc1cc(OC)cc(C(=O)Nc2cc(C)on2)c1,0,0.27152115,10072 -168633,Cc1cccc(OCC(O)Cn2ccnc2C)c1,0,0.15681575,17097 -168688,Cc1nc(C)n(C(C)CNC(=O)c2ccccc2)n1,0,0.110069916,20492 -168697,FC(F)(F)c1cccc(NC2=NCCCS2)c1,0,0.19307052,14457 -168698,Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)CO2,0,0.18889914,14735 -168702,Cc1ccc(CN2C(=O)COc3cc(NS(C)(=O)=O)ccc32)cc1,0,0.3001607,8803 -168714,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(C)cc21,0,0.25470105,10830 -168715,COC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12,0,0.37485012,6295 -168731,Cc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1,1,0.5880522,2204 -168749,O=C(/C=C/c1ccccc1)Nc1cccnc1,0,0.3900803,5879 -168770,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.29165846,9156 -168780,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1F,0,0.6582668,1477 -168782,CCOc1cc(/C=N/NC(=O)C(OC)c2ccccc2)ccc1O,0,0.35431635,6888 -168795,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1,0,0.16563419,16445 -168797,Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)O2,0,0.22696784,12308 -168805,COc1cccc(C(=O)Cn2c(NCCCO)nc3ccccc32)c1,0,0.4125254,5321 -168811,O=C1NC(c2ccc(Br)cc2)Oc2ccccc21,0,0.5239054,3155 -168823,CCOC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.37184742,6387 -168846,CCOc1cc(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1O,1,0.91431063,83 -168862,C/C(=N\NC(N)=O)C1CC(Cc2ccccc2)C(=O)O1,0,0.09555544,21390 -168867,COc1ccc(Cc2nc(C)cc(Cl)n2)cc1[N+](=O)[O-],0,0.5162257,3290 -168873,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)n1,0,0.26442078,10383 -168906,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC,0,0.72520846,898 -168922,COc1cccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)c1,0,0.18278101,15190 -168925,COc1ccccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.24900612,11103 -168930,COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1,0,0.19717456,14183 -168933,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.6636387,1426 -168935,COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1OCC(=O)O,0,0.8167631,376 -168941,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,0,0.08187153,22132 -168958,Clc1ccc(CN2CCNCC2)cc1,0,0.4222405,5093 -168961,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1,0,0.29708728,8929 -168980,S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1,0,0.61666286,1884 -168987,COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1OC,0,0.2589434,10637 -168996,O=C(c1ccc(Cl)cc1)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.28103957,9639 -169012,CCOC(=O)CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.17755283,15570 -169023,O=C(O)CSCC(=O)N(c1ccccc1)c1ccccc1,0,0.25514516,10810 -169032,COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1,0,0.33941737,7393 -169037,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.117750995,19969 -169042,CCCC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.42815378,4971 -169047,O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.1863336,14912 -169052,CC(C)(C)c1ccc(C(=O)n2cnc3ccccc32)cc1,0,0.49833745,3581 -169075,Cc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1,0,0.38850203,5918 -169077,Cc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C,0,0.26888326,10176 -169097,CSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.14539206,17922 -169122,CCOc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1,0,0.3803438,6129 -169131,O=C(CCN1CCN(CCO)CC1)Nc1ccccc1,1,0.17133372,16018 -169139,O=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccccc1F,0,0.19103917,14593 -169161,Cc1cccc(Nc2nc(OCC#N)nc(N(C)C)n2)c1,0,0.5058381,3440 -169170,COc1ccc(CCN2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC,0,0.17070884,16069 -169176,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.1895058,14694 -169204,Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.20515999,13676 -169206,CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.22679965,12315 -169211,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1,0,0.21201162,13235 -169217,CCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.37826097,6192 -169221,CC1Oc2ccccc2N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.20528145,13669 -169281,CCOc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.19276553,14480 -169296,Cc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.14023383,18330 -169333,CCOc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.121574424,19696 -169335,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)c1,0,0.27661705,9822 -169356,COc1ccccc1CNC(=O)COc1ccccc1C,0,0.17471951,15788 -169370,COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c(OC)c1,0,0.5647161,2552 -169380,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.76503,617 -169386,COc1ccccc1N1CCN(c2nccc(C)n2)CC1,0,0.26074305,10550 -169392,CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.11657722,20044 -169397,CN(C)c1ccc(CNc2ccccn2)cc1,0,0.2673954,10231 -169404,COc1cc(CNCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1,0,0.5750457,2394 -169414,O=C(O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1,0,0.61733586,1881 -169416,N/C(=N\OC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1,0,0.23307578,11941 -169426,O=C(O)CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.24909012,11096 -169441,COc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1,0,0.17703174,15621 -169467,COc1ccccc1Nc1ncccc1[N+](=O)[O-],0,0.33546498,7512 -169469,COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC,0,0.25788748,10680 -169476,COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1,0,0.33165488,7651 -169483,CCCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.35930312,6748 -169485,Cc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,0,0.25191054,10962 -169494,CCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1,0,0.45646328,4371 -169537,COc1cccc(Nc2nc(C)cc(C)c2C(N)=O)c1,0,0.3796494,6156 -169555,CCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.6369104,1668 -169574,Fc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,0,0.222733,12551 -169575,Fc1ccc(/C=N\Nc2cccc(F)c2)cc1,0,0.49336988,3660 -169576,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.16629662,16410 -169580,CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl,0,0.7504591,706 -169595,CC(=O)Oc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1,0,0.35658336,6824 -169606,O=P(c1ccccc1)(c1ccccc1)C(O)c1ccc(Br)cc1,0,0.5774047,2358 -169620,Cc1ccc(C(=O)NC2CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,0,0.27342382,9982 -169624,O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.2540693,10863 -169628,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.17894113,15476 -169629,COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.27216116,10038 -169631,COCc1cc(C)nc(SCc2ccc(F)cc2)c1C#N,0,0.5395191,2938 -169645,COCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.3342009,7559 -169650,O=S(=O)(NCCN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.28219345,9577 -169667,CC(Cl)C(=O)N1c2ccccc2CCc2ccccc21,0,0.32448518,7906 -169674,C=CCc1c(C)nc2cc(-c3ccccc3)[nH]n2c1=O,0,0.36458376,6586 -169684,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3170405,8170 -169685,O=C(O)c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.1687795,16211 -169693,CCOc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.12995335,19083 -169696,CC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.23081897,12079 -169720,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2,1,0.35787493,6794 -169726,COc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1,1,0.2554029,10794 -169773,CC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.27356926,9977 -169778,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1,0,0.13588709,18647 -169781,Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.114838414,20174 -169787,COc1cc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2cc1OC,0,0.30167526,8737 -169794,Cc1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.25533646,10796 -169803,Cc1ccc(C)c(CN2C(=O)COc3ccccc32)c1,0,0.47474268,4003 -169826,CCOc1ccc(OCCn2c(SCC(=O)O)nc3ccccc32)cc1,0,0.3470538,7135 -169827,COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.45165938,4481 -169861,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1,0,0.5743173,2406 -169867,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN1CCOCC1,0,0.40600523,5469 -169874,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.20697743,13552 -169877,Cc1cc(C)c2c(c1)NC(C(=O)O)C1CC=CC21,0,0.24491368,11325 -169901,CCOC(=O)c1ccc(NC(=O)c2c(Cl)cc(C)nc2C)cc1,0,0.54132015,2912 -169904,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)c(OC)c3)C2)cc1,0,0.21769497,12872 -169906,COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,0,0.4455816,4612 -169949,C/C(=N\NC(=O)c1cccnc1)c1ccccc1,0,0.2297125,12146 -169953,COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1,1,0.7576667,665 -169961,NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,0,0.21546984,13016 -169969,O=C(C[n+]1cccc(Br)c1)c1cccs1,0,0.17999925,15401 -169974,CC(CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.20502742,13683 -169981,Cc1ccc(-c2nc3ncccc3o2)cc1N,0,0.38984877,5882 -169997,CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.4244229,5036 -170003,Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.17674287,15649 -170006,CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.14640087,17845 -170011,COc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1OC,0,0.6565143,1497 -170013,CCCNC(=S)N1CCC(NC(=O)c2ccc(OC)cc2)CC1,0,0.09911753,21162 -170014,NC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)O1,0,0.3759995,6264 -170021,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1,0,0.08055432,22211 -170031,COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O,0,0.65255016,1533 -170036,CCOc1cc(C(=O)NCc2ccco2)cc(OCC)c1OCC,0,0.3484118,7082 -170052,OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1,0,0.42530358,5016 -170079,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1C,0,0.060278647,22977 -170083,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,0,0.20953687,13382 -170084,Cc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-],0,0.38626635,5969 -170090,CCCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.1556901,17177 -170119,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.353956,6896 -170126,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1OC,0,0.08972818,21720 -170142,O=C(O)CCCCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.5388465,2947 -170152,CC(=O)N(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.094013564,21475 -170153,CCOCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.40727192,5437 -170154,CN1CCN(CC(O)COc2ccccc2)CC1,0,0.26993445,10132 -170164,COc1cccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1,0,0.3446715,7211 -170175,Cc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.19692746,14201 -170194,CCOc1nc(Nc2ccccc2)nc(OCC)n1,0,0.3082141,8459 -170203,C=CCn1c(COc2ccccc2OC)nc2ccccc21,0,0.25525334,10804 -170207,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1,0,0.18834594,14776 -170215,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.1631192,16636 -170224,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1Br,0,0.380247,6133 -170227,CC(=O)Nc1cc2nc(C)n(Cc3ccc([N+](=O)[O-])cc3)c2nc1C,0,0.50610256,3435 -170228,CCc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)CN(CC)CC)s1,0,0.41290015,5309 -170233,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1,0,0.38626656,5968 -170234,COc1cccc(C(=O)NCc2ccco2)c1,0,0.12884416,19179 -170235,O=C(CCc1ccccc1)NNC(=O)c1cc(Cl)ccc1O,0,0.21119036,13290 -170236,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12010181,19797 -170242,O=C(O)c1cc(S(=O)(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)ccc1Br,0,0.11024024,20482 -170243,CC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1,0,0.09377665,21493 -170246,CCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12299045,19586 -170247,Cc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,0,0.8032935,440 -170252,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NN)cc12,0,0.67066777,1362 -170256,COC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.17709777,15615 -170260,CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.110581145,20458 -170297,COc1ccc(C(=O)Nc2cc(C)on2)cc1OC,0,0.18021762,15382 -170329,CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.14976434,17598 -170333,Cc1ccc(Cl)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.0917954,21592 -170337,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1,0,0.27848515,9727 -170341,CC(CN1CCCCC1)OC(=O)COc1ccc(Br)cc1,0,0.30332717,8668 -170343,Cc1nc(N2CCN(C)CC2)c2c3c(sc2n1)CCCC3,0,0.62911516,1743 -170356,Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cn1,0,0.4880187,3773 -170357,O=C(Nc1cccc(F)c1)[C@@H]1CCCN1,0,0.14781635,17738 -170372,Cc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.32716042,7808 -170376,Clc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.77826405,559 -170389,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccnc1,0,0.27755815,9769 -170408,OC1(C#CCN2CCCC2)CCCCC1,0,0.24572669,11279 -170413,CCc1ccccc1NC(=O)C(Cc1ccccc1)c1nn[nH]n1,0,0.20777477,13502 -170424,C/C(Cl)=C/Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,0,0.6004327,2069 -170445,CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1,0,0.1790792,15467 -170465,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccco2)cc1,0,0.10609465,20733 -170513,CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21973422,12729 -170529,COc1ccccc1N1CCN(C(=S)Nc2ccccc2)CC1,0,0.289367,9255 -170541,CCCN1C2CCCC1CC(NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.3978023,5685 -170558,COc1ccc(Br)cc1S(=O)(=O)n1nc(C)cc1C,0,0.2947522,9022 -170569,O=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.13663848,18600 -170590,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1,0,0.2558672,10767 -170596,COc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.18421389,15082 -170614,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.13208449,18931 -170654,Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cc2)cn1,0,0.16078801,16809 -170656,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1,0,0.63630015,1673 -170662,Cc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c1,0,0.10452545,20823 -170670,CN1C(=O)CSC1=Nc1cccc(Cl)c1,0,0.2280351,12239 -170671,Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.37586394,6270 -170685,O=Nc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O,0,0.49127126,3698 -170703,COc1cccc(OC)c1C(=O)N1CCNCC1,0,0.12103087,19729 -170759,N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N,1,0.8584078,218 -170768,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1O,0,0.20544574,13662 -170774,CC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.26416308,10398 -170794,COc1cc(C(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc(OC)c1OC,1,0.8856941,148 -170798,Cc1cccc(C)c1NC(=O)c1cccnc1,0,0.13959377,18374 -170799,CC(=O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.3020761,8721 -170804,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1,0,0.3137402,8264 -170834,CCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21,0,0.46362585,4239 -170837,COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.12502614,19438 -170840,CN(C)CCCNC(=S)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.14182901,18199 -170849,CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.48016185,3902 -170863,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1,0,0.21957886,12743 -170866,CCCN1C2CCCC1CC(NC(=O)c1cc(OC)cc(OC)c1)C2,0,0.2757068,9871 -170875,O=[N+]([O-])c1ccc(CNCCc2ccccc2)cc1,0,0.40958393,5385 -170885,O=C(Nc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1,0,0.545724,2846 -170896,O=C1C(=O)N(CCCO)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1,0,0.14512803,17939 -170902,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccc(O)c1,0,0.14388658,18027 -170922,CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21,0,0.5175484,3262 -170932,COC(=O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.220348,12687 -170935,COc1ccc(C2CC(=O)C(C=NCCO)=C(O)C2)cc1,0,0.31617436,8192 -170948,O=C(Nc1ccc2ncccc2c1)c1ccccc1Br,0,0.43521693,4816 -170954,O=C(CNC1CCCCC1)Nc1cccc(C(F)(F)F)c1,0,0.11840546,19915 -170970,Cc1cc(C)c(C#N)c(Nc2ccccc2F)n1,0,0.5188791,3240 -170973,COc1ccccc1OCCn1c(SCC(N)=O)nc2ccccc21,0,0.31244314,8323 -170999,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Br)c1,0,0.29792738,8899 -171008,CC(C)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.13420999,18768 -171032,CCOC(=O)Cn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.22478904,12441 -171033,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)no1,0,0.2043033,13732 -171060,O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12,0,0.38521725,5989 -171063,Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.13744397,18538 -171078,CCN(CC)C(=O)CN1C(=O)c2cccc3cccc1c23,0,0.22574869,12383 -171083,O=C(Nc1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.6559085,1501 -171084,Cc1cc(C(=O)Nc2ccccc2Cl)c2ccccc2n1,0,0.5565822,2683 -171100,O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1,0,0.577957,2352 -171139,COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1Br,0,0.28417274,9500 -171145,CC(=O)Nc1cc2nc(C)n(Cc3ccccc3[N+](=O)[O-])c2nc1C,0,0.46858716,4127 -171148,CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.7334378,820 -171162,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1[N+](=O)[O-],0,0.36179888,6676 -171176,CS(=O)(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.2682815,10195 -171196,COc1ccc(/C=C2\SC(N)=NC2=O)cc1,0,0.56600916,2534 -171212,COc1ccc2[nH]c(C)c(-c3csc(N)n3)c2c1,0,0.6982867,1117 -171216,COc1ccc(Br)cc1CNCCc1cccc(Cl)c1,0,0.55218416,2747 -171222,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1,0,0.3335759,7580 -171233,Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1,0,0.696638,1132 -171236,Cc1nc(C)c(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1,0,0.51666623,3281 -171242,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl,0,0.6087401,1981 -171250,COc1cc(CNCc2ccc(OC)cc2OC)cc(OC)c1,0,0.441548,4684 -171253,O=C(O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)cc1,0,0.25130686,10999 -171261,CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1,0,0.3035634,8652 -171269,CS(=O)(=O)N1c2ccccc2[C@]2([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@@H]3N(S(C)(=O)=O)c3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]12,0,0.36426035,6596 -171280,COc1ccc2c(c1)[C@]13CCCCC1C(C2)N(C)CC3,0,0.18959713,14687 -171285,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.43436715,4835 -171306,CSc1sc(C(=O)NN)c2c1C(O)CCC2,0,0.3585898,6769 -171331,Cn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.54675144,2825 -171334,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)N21,1,0.8261618,339 -171335,COc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,0,0.8073719,418 -171341,CC1(C)CC(=O)C=C(c2ccc3[nH]ccc3c2)C1,0,0.29302737,9103 -171364,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.19688053,14204 -171377,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.13308612,18873 -171416,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.21369833,13129 -171417,COc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)c1,0,0.20560287,13648 -171443,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.15585408,17161 -171463,COc1cccc(C2=CC(=O)CCC2)c1OC,0,0.4328781,4864 -171464,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.12712212,19300 -171465,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.20241237,13870 -171487,O=C(O)c1ccc(-c2noc(-c3cccc(F)c3)n2)cc1,0,0.20548429,13657 -171497,O=C(NCc1ccco1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.34567976,7175 -171499,C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.21569847,13004 -171513,O=C1/C(=C/c2cccnc2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.50713605,3417 -171518,CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.6280868,1754 -171528,COC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O,0,0.66156507,1449 -171540,Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1C,0,0.37550402,6279 -171544,COCCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.67266107,1343 -171545,CCOC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.58100796,2315 -171569,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1ccccc1,0,0.1564052,17119 -171570,COc1ccccc1CN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O,0,0.18670753,14880 -171580,COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1,0,0.26356852,10422 -171605,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1,0,0.12634866,19353 -171629,Cc1ccc(C(=O)c2coc3ccc(O)cc23)cc1,0,0.6885365,1201 -171643,COc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1,0,0.6994267,1105 -171645,CCC(NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O,0,0.1512892,17476 -171646,Cc1[nH]c2ccc(C(=O)Nc3ccncc3)cc2c1C,0,0.49234352,3680 -171649,COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.20404936,13750 -171652,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)(C)C,0,0.15409008,17284 -171662,O=C(O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C1CCCCC1,0,0.1344592,18751 -171665,CC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2)ccn1,0,0.25503102,10815 -171669,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C,0,0.083565526,22045 -171701,CC(=O)Nc1cccc(NC(=O)Cc2cccs2)c1,0,0.13487437,18728 -171713,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.66317624,1432 -171714,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)cc(F)c2S1(=O)=O,0,0.37164858,6395 -171731,COc1ccccc1-c1ccc(O[C@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc1C(=O)NCCc1ccccc1,0,0.58934355,2183 -171733,Cc1ccc(CN2CCN(Cc3ccco3)CC2)cc1,0,0.30531758,8579 -171745,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl,1,0.6857409,1226 -171761,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl,0,0.23778845,11709 -171803,Cc1oc2cc(Br)c(O)c(Br)c2c1C(=O)c1ccccc1,0,0.7899475,498 -171809,N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1,0,0.40628237,5457 -171810,CCc1cc2c(N[C@@H](Cc3ccccc3)C(=O)O)ncnc2s1,0,0.54387677,2878 -171846,COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1,0,0.10956157,20524 -171866,COc1ccc(OC)c(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.47315338,4035 -171868,Fc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.4570421,4358 -171879,CCCCn1nc(NC(=O)CC(C)C)c2cc3cc(OC)ccc3nc21,1,0.7018732,1089 -171883,CCOCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O,0,0.31791267,8140 -171888,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.21174654,13249 -171914,COc1ccc(-c2coc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1,0,0.5114011,3355 -171919,CCCn1nc(NC(=O)C(C)(C)C)c2cc3cc(OC)ccc3nc21,1,0.754302,680 -171926,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1,0,0.21623066,12970 -171946,Cc1ccc2c(CN3CCCCC3C)cc(=O)oc2c1C,0,0.25970462,10592 -171971,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)CC(=O)O)c(C)c3cc12,0,0.17869526,15501 -171987,O=C(CCc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.39759377,5691 -171992,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21,0,0.27516985,9896 -172006,CCOc1ccccc1Oc1nc(-c2ccccc2O)nc2ccccc12,0,0.88746685,143 -172014,O=C(Cn1cncn1)c1ccccc1Br,0,0.2589953,10632 -172019,Cc1cc(C)c2c(CN3CC(C)OC(C)C3)cc(=O)oc2c1C,0,0.4146144,5270 -172032,COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1OCC(=O)O,0,0.64444786,1601 -172036,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)(C)C,0,0.18718436,14851 -172047,CN(C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.36026153,6725 -172081,COc1ccccc1CN1[C@@H](CC(=O)O)c2ccccc2S1(=O)=O,0,0.1805786,15353 -172117,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)ccc1OC,0,0.47255492,4048 -172122,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.13398863,18788 -172131,CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1,0,0.1555725,17179 -172135,Cc1nc2cc(-c3ccccc3)[nH]n2c(=O)c1C,0,0.3483737,7084 -172139,COc1cc(OC)c(OC)cc1CNCCc1ccc2c(c1)OCO2,0,0.31171727,8357 -172152,CCOc1cc(CN2CCN(C(=O)Cc3ccccc3)CC2)ccc1OC,0,0.16134264,16767 -172155,COc1ccc(/C=C/c2cccc[n+]2C)c(O)c1,0,0.5873954,2212 -172207,O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1,0,0.5073207,3414 -172239,CCCCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.49077082,3712 -172245,C=CCn1c(C)c(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.8236526,347 -172255,CCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12,0,0.22920075,12177 -172265,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.19260956,14494 -172266,O=C(C1CCCN(Cc2ccccc2Cl)C1)N1CCCCC1,0,0.18908459,14722 -172277,Cc1cccc(C(=O)Nc2ccc3c(c2)ncn3C)c1,0,0.3481158,7093 -172299,COc1ccc([C@H]2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.2995115,8829 -172326,COc1ccc(C(=O)C[n+]2cccc3cc(OC)ccc32)cc1,0,0.42683896,4989 -172327,CC1CC2(CCCC2)Nc2ccc(F)cc21,0,0.24514216,11313 -172328,CCC(O)(CC)C(=O)N(Nc1ccc(C)cc1)c1ccc(C)cc1,0,0.43585843,4804 -172332,Cc1ccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)cc1,0,0.114254855,20212 -172342,NC(=O)C1CC12c1ccccc1-c1ccccc12,0,0.3408784,7346 -172345,O=C(CC(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.4612224,4276 -172358,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1,0,0.12792496,19246 -172365,Cc1ccc(-c2[nH]ncc2C(=O)c2cccc(F)c2)c(O)c1,0,0.67838216,1289 -172384,COc1cc(/C=N/Nc2cc(C)nc(N)n2)ccc1O,0,0.5488236,2797 -172393,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C,0,0.5635334,2572 -172400,O/N=C/c1cc2ccccc2n1Cc1ccccc1F,0,0.574454,2403 -172423,Cc1cc(Cn2ccnc2)c(C)c([N+](=O)[O-])c1Cn1ccnc1,0,0.37569684,6274 -172443,COc1ccc(N2CCN(CC(=O)c3ccc(Cl)cc3)CC2)cc1,1,0.5282385,3091 -172471,CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.24460192,11344 -172473,CCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.51562315,3299 -172491,COc1ccc(CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.18016791,15386 -172501,COc1ccc(CC(=O)N/N=C/c2ccc(Cl)s2)cc1OC,0,0.5651274,2548 -172508,COc1ccc(C(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.23971368,11625 -172509,CC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1,0,0.53800154,2952 -172511,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0,0.46404797,4228 -172521,Nc1c(SCCC(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.59730947,2105 -172528,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Br)s1,0,0.3345168,7548 -172530,CC(=O)Nc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.21158421,13260 -172535,O=C(O)c1cccc2cc(-c3ccccc3)oc(=O)c12,0,0.25106832,11011 -172536,COc1ccc(/C=N/N=C/c2ccc(OC)cc2)cc1,0,0.751724,696 -172546,CC(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1O,0,0.37766394,6216 -172556,COc1ccc(-c2nc(C)ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.8585698,216 -172563,CNc1ccc2nc3ccccc3[n+](C)c2c1,0,0.49961978,3548 -172565,COc1ccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)cc1,0,0.36207885,6667 -172579,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.46557137,4195 -172580,CC1(C(=O)O)CCC(C(=O)Nc2cccc(F)c2)C1(C)C,0,0.129139,19154 -172594,CC(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,1,0.5270416,3104 -172596,COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.3349419,7536 -172609,O=C(N/N=C/c1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.6236072,1797 -172613,Cc1nnc2n1N=C(c1ccccc1)CS2,0,0.192326,14512 -172615,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.10783062,20636 -172617,COC(=O)CCCC(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(=O)OC,0,0.08405091,22007 -172628,Cc1ccc2c(c1)=C(c1ccccc1)N(O)CC(=O)N=2,0,0.5437633,2879 -172641,CC(C)(C)NC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.3701599,6436 -172648,COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.11356884,20266 -172652,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.29920676,8849 -172654,Cc1nccc2c1[nH]c1ccccc12,0,0.36593953,6543 -172655,Cc1cccnc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.17191558,15984 -172656,CC(C)OCC(O)CN1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.27465308,9926 -172661,CC(C)CC(NC(=O)C1CCCN1C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O,0,0.089817695,21712 -172664,COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccc(OC)c(OC)c1,0,0.52595705,3117 -172668,O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2,0,0.1830075,15181 -172673,COc1cc(OC)cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1,0,0.5274127,3100 -172682,COC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.36015916,6731 -172706,COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O,0,0.56996036,2467 -172725,CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.31925058,8098 -172727,FC(F)(F)c1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.41795036,5189 -172742,C[C@]12CCC3C(CCC4=C/C(=N/OCC(=O)NC(CCC(N)=O)C(=O)O)CC[C@@]43C)C1CCC2O,0,0.11844747,19909 -172752,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3Br)ccc12,0,0.3874128,5940 -172756,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C(C)C)cc1,0,0.721702,917 -172763,CCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O,0,0.09919832,21154 -172784,Nc1nc(NCC(=O)O)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.14143121,18237 -172787,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.18038349,15372 -172805,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.47054327,4084 -172807,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(C)=O)cc1,0,0.2505865,11038 -172821,O=Cc1cccc(OCc2cccc3ccccc23)c1,0,0.7192956,940 -172855,CCn1c(C)c(C(=O)Nc2ccc(OC)cc2)c2cc(OC)ccc21,0,0.7337207,816 -172861,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1,0,0.23471652,11869 -172863,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.40521857,5487 -172868,COc1ccc(-c2nc(N)nc(C)c2-c2ccc(Cl)cc2)c(O)c1,0,0.83145016,314 -172887,CCOC(=O)CNC(=O)C1(/C=C/c2ccccc2)CC(=O)N1c1ccc(C)cc1,0,0.6105092,1962 -172889,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1,0,0.07888518,22291 -172901,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.44483224,4621 -172905,CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,1,0.5721062,2436 -172914,CCc1nc(Nc2cccc(OC)c2)c2oc3ccccc3c2n1,0,0.84766686,267 -172917,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(C)cc2)CC1,0,0.040141623,23350 -172919,CCOc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CC3)CC(=O)N12,0,0.3529421,6929 -172921,Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.10959729,20521 -172937,CCC(C)N1CC(=O)N2C(c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.3389342,7407 -172951,CCOc1c([N+](=O)[O-])cc2c(C)c(C(=O)N3CCN(C)CC3)oc2c1OCC,0,0.44924104,4543 -172976,CCCCCCCCC1=NCCc2c1[nH]c1ccccc21,1,0.4896513,3746 -172979,Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)O,0,0.4999683,3544 -172997,CC1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.33241257,7629 -173001,O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12,0,0.31540924,8214 -173010,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,0,0.46886048,4126 -173016,COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1,0,0.56815726,2498 -173044,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)c1,0,0.29040188,9211 -173053,CCOc1cc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc(OCC)c1OCC,0,0.39607668,5731 -173063,CCC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O,0,0.088556506,21790 -173070,Cc1ccccc1CSc1nnc(-c2ccncc2)n1C,0,0.16427347,16554 -173094,COC(CSc1nc(N)c2c3c(sc2n1)CN(C)CC3)OC,0,0.4574906,4350 -173100,CC(C)CC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.020987758,23411 -173105,CCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.45077828,4503 -173121,C=CCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2793425,9698 -173138,CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,0,0.73558044,804 -173147,COc1ccc(C(CCN)c2ccc3c(c2)OCO3)cc1,0,0.38006267,6140 -173152,COc1ccc(/C=N/n2nnnc2N)c(OC)c1,0,0.25246048,10931 -173159,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccc(F)cc2)c1=O)CCCC3,0,0.46193397,4266 -173163,COC(C[C@@H](O)C[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.1625143,16684 -173189,O=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O,0,0.2555279,10786 -173218,CCOc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.12656482,19343 -173228,O=C1NCC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]12,0,0.2093556,13396 -173236,COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C(\C#N)C(N)=O)CC2)cc1,0,0.60445106,2035 -173273,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1,0,0.23315066,11935 -173294,COc1ccc(C(CC(=O)O)c2ccc3c(c2)OCO3)cc1,0,0.2506285,11035 -173311,COc1ccc2[nH]cc(C(=O)CN3CC(C)CC(C)C3)c2c1,0,0.3446926,7210 -173318,CCOC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.12665837,19334 -173357,COC(C[C@H](O)CC(=O)[C@@H](C)OCc1ccccc1)OC,0,0.13381109,18800 -173387,COc1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1,0,0.2649676,10360 -173397,CCCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.37043145,6431 -173421,COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC(C(=O)O)CC1)n2C,0,0.08181669,22137 -173429,COc1ccc(OC)c(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)c1,0,0.6837509,1242 -173435,CCn1cc(C(=O)NCCC(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.083701245,22036 -173442,COC(C/C=C/[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.33294743,7609 -173468,Cn1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2cc(Cl)ccc21,0,0.3861043,5972 -173477,COc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O,0,0.45524696,4408 -173481,C=C(C)COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1,1,0.760234,646 -173499,O=C(O)COCC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.13793688,18501 -173500,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2F)c1=O)CCCC3,0,0.38799515,5925 -173508,CCC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.28632054,9391 -173515,CCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCO)c12)OC(C)(C)CC3,0,0.100976214,21042 -173532,O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccccc1Cl,0,0.15470585,17239 -173565,CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.21147022,13270 -173566,CC(C)(CC(=O)O)CC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.14463505,17975 -173575,Cc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1,0,0.50121367,3520 -173584,Cc1cccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)c1,0,0.4977755,3591 -173586,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.17636172,15678 -173587,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCCCCC3)nc12,0,0.65652484,1496 -173592,COC(=O)CC1(CC(=O)OC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O,0,0.25731713,10705 -173612,Cc1c(C)n(Cc2ccccc2)c2ncnc(NN)c12,0,0.49561587,3626 -173615,COc1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1OC,0,0.08726989,21850 -173620,O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.35101876,6998 -173642,Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc2ccccc2)c2ccccc21,0,0.30201796,8725 -173647,CN1C(=O)C2C[C@@]3(Br)c4ccccc4N(OOSc4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1,0,0.44955662,4536 -173660,COc1ccc2c(c1)c(CCNNC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.6373026,1663 -173668,O=C(N[C@H](CO)Cc1ccccc1)c1ccco1,0,0.2544319,10847 -173679,CCOc1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.36652327,6525 -173692,COc1ccc(-c2noc3c2-c2nc(-c4ccc(Br)cc4)sc2CC3)cc1,0,0.8117667,400 -173699,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.22038177,12681 -173710,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.1811263,15306 -173713,O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCc1ccccc1,0,0.30071476,8778 -173718,Cc1ccccc1C(=O)OC1CCN(C)CC1,0,0.18863551,14746 -173719,Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,0,0.5766375,2369 -173736,Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(Cl)cc2)n1,0,0.73642486,799 -173741,COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.28206757,9586 -173751,COc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.55246025,2742 -173764,CCCc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12,0,0.15684912,17089 -173788,Cc1oc2cc3oc(=O)c(CC(=O)O)c(C)c3cc2c1-c1ccccc1,0,0.54053354,2924 -173789,COc1ccc(Nc2ccc(Cl)nn2)cc1,0,0.27022213,10121 -173805,Cc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.2823471,9571 -173814,Cc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.20696758,13554 -173822,COc1ccc2[nH]c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)c2c1,0,0.4803143,3898 -173845,Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12,0,0.6151105,1902 -173858,O=C(Cc1ccc(F)cc1)NCCc1cnc[nH]1,0,0.13660212,18603 -173865,CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.07887363,22293 -173882,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(CCC(N)=O)C(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.10951997,20530 -173905,COc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.1795497,15430 -173919,Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17561843,15724 -173925,COc1ccc(CCNC(=O)c2coc(=O)c(Br)c2)cc1,1,0.5863401,2229 -173931,CCOc1ccc(-c2c(=O)n(OCC)c3ccccc3[n+]2[O-])cc1,0,0.5906149,2168 -173939,CCOc1ccc(C(=O)NCCc2cnc[nH]2)cc1,0,0.2209672,12646 -173959,Cc1cc2oc3ccc(NCCC4CCCN4C)cc3c(=O)c2cc1C,0,0.59230447,2155 -173972,COc1ccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2-c2ccc(OC)nc2)cc1,0,0.79540426,473 -173977,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C#N)cc12,0,0.3837828,6026 -173981,O=C1N[C@@H](Cc2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1,0,0.5844628,2252 -173999,COCCNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.30509093,8590 -174001,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccccc3F)cc12,0,0.51621777,3291 -174002,CCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O,0,0.37750545,6222 -174031,Cc1cc(=O)n(Cc2ccccc2)c2ccccc12,0,0.50139767,3514 -174036,Cc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1,0,0.33999658,7371 -174037,Cc1cc(=O)n(Cc2ccccc2)c2c(C)cccc12,0,0.5827095,2285 -174041,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1Br,0,0.29008257,9222 -174051,COC(=O)CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1,0,0.28808394,9310 -174062,O=C(NC(=S)NC(CO)c1ccccc1)c1ccc(F)cc1,0,0.28525767,9442 -174096,O=C(c1cc(Br)c[nH]1)N1CCCCC1,0,0.21286483,13179 -174115,CN(C)C(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.33946225,7390 -174137,O=C(NC1CCCCCCC1)c1cccc(Cl)c1,0,0.21610029,12984 -174148,CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1,0,0.20044445,13991 -174153,COP(=O)(OC)c1nc(-c2ccc(C)cc2)oc1N1CCCCC1,0,0.49078792,3711 -174162,Cc1cc(S(=O)(=O)Nc2noc3ccccc23)ccc1F,0,0.39346376,5776 -174168,O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.29771498,8909 -174184,Cn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C,0,0.2618121,10506 -174196,CC(C)CCNC(=O)c1ccc(-n2cnc3cccnc32)cc1,0,0.15050288,17544 -174197,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.16734129,16334 -174198,CCOC(=O)CSc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-],0,0.20308988,13827 -174207,CCOC(=O)c1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.26093233,10545 -174214,CCc1ccc2oc(C(=O)N3CCN(c4ccccc4OC)CC3)cc(=O)c2c1,1,0.39836153,5664 -174224,CSc1ncc(Cl)c(C(=O)Nc2cc(C)ccc2C)n1,0,0.46074626,4289 -174232,Cc1cc(C)c2c(=O)cc(C(=O)NCc3ccccc3)oc2c1,0,0.3431103,7266 -174233,COC(=O)C1CN(C(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc2O1,0,0.36339363,6626 -174235,COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br,0,0.907367,92 -174256,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.23286064,11961 -174272,COc1cccc(NC(=S)N(C)C2CCN(C)CC2)c1,0,0.17535937,15744 -174289,Cc1cc(C)c2oc(C(=O)N3CCN(Cc4ccccc4)CC3)cc(=O)c2c1,0,0.39118606,5843 -174304,CC(Cc1ccccc1)NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.091396935,21619 -174310,CC(C(=O)c1ccccc1)[n+]1cccc(Br)c1,0,0.21279365,13186 -174312,CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.13487779,18727 -174317,Cc1ccccc1-n1nc2c(c1NC(=O)C(C)C)CS(=O)(=O)C2,0,0.2110839,13296 -174323,CCCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.11473999,20183 -174328,COc1ccc(Br)cc1/C=C/c1ccc2cccc(O)c2n1,0,0.9264037,57 -174341,COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1,0,0.16048452,16836 -174343,CCc1ccc(-c2cc(C(=O)O)c3ccccc3n2)s1,0,0.4888024,3758 -174356,COC(=O)C1CN(C(=O)C(C)Oc2ccc(C)c(C)c2)c2ccccc2O1,0,0.27107227,10090 -174362,COC(=O)C1CN(C(=O)C(C)Oc2ccccc2F)c2ccccc2O1,0,0.23604554,11807 -174381,Cc1nnc2c(NCC(C)c3ccccc3)nc3ccccc3n12,0,0.31788537,8143 -174391,O=C(CCN1CCOCC1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.6143549,1915 -174394,Cc1ccc(C2C(N)C(=O)N2c2ccc(C)cc2)cc1,0,0.43137956,4900 -174425,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.13496369,18718 -174429,CCCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.1500467,17570 -174442,CC(C)(C)c1cc(/C=N/NC(=O)C[n+]2ccccc2)cc(C(C)(C)C)c1O,0,0.49920738,3557 -174452,CNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2,0,0.22985022,12136 -174469,COc1cc2c(cc1OC)CC(C(=O)NCc1ccccc1)NC2,0,0.28584257,9410 -174470,O=C(Nc1cccc(Cl)c1)c1cnc[nH]1,0,0.19283497,14471 -174473,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1,0,0.5835951,2268 -174479,Cc1cn(CCOc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.23936476,11639 -174495,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccco1,0,0.24184076,11496 -174496,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccccc2)cc1OC,0,0.0704821,22656 -174503,CC1([N+](=O)[O-])COC2(OC1)C(=O)Nc1ccccc12,0,0.35089263,7002 -174504,O=C(C[n+]1ccccc1)N/N=C/c1ccc(Cl)c(Cl)c1,0,0.2907823,9195 -174516,CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)sc2c1CCCC2,0,0.40161857,5577 -174539,CCCn1c2ccccc2c2cnn(CC(=O)NCCOC)c(=O)c21,0,0.06733539,22772 -174542,CCCn1c2ccccc2c2cnn(CC(=O)NC(C)CC)c(=O)c21,0,0.09565066,21382 -174544,COc1cccc(NC(=O)c2cnc(SC)nc2C)c1,0,0.24026108,11596 -174551,CN(CCO)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.21931492,12760 -174552,Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O,0,0.0772559,22366 -174554,O=C(c1cccc(Cl)c1)N1CCN(c2ncccn2)CC1,0,0.226531,12329 -174565,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1,0,0.32454443,7904 -174570,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1,0,0.22625223,12353 -174572,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)c(C)cc4o3)CC2)cc1,0,0.292351,9129 -174574,COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)ccc2=O)cc1,0,0.39722398,5698 -174580,COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,0,0.16645932,16402 -174607,CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)s1,0,0.48994163,3736 -174610,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)c1C,0,0.20518146,13675 -174619,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccc3ccccc3c2)cc1OC,0,0.31953326,8089 -174627,CCOc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.6904591,1182 -174634,CCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C,0,0.86544603,196 -174687,COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)C2=S)cc1OC,0,0.18056086,15358 -174692,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.39847073,5658 -174697,CC(C(=O)O)n1c2ccccc2c2cnn(C)c(=O)c21,0,0.16062547,16825 -174707,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1,0,0.41943341,5159 -174712,CC(NC(=O)Cn1cccc1)c1ccccc1,0,0.13673483,18596 -174735,COc1ccccc1N1CCN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)CC1,0,0.37917903,6166 -174738,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)cc(C)c4o3)CC2)cc1,0,0.29662514,8944 -174746,COC(=O)C(NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C)C(C)C,0,0.2609911,10541 -174766,O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1,0,0.7317083,835 -174767,COC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.22599424,12368 -174791,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCCOC(C)C,0,0.34144205,7319 -174795,COC(CN(C)C(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)OC,0,0.2913169,9173 -174798,COc1ccc(OC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.18269879,15198 -174805,Cc1cc(C)c2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,0,0.24093437,11560 -174819,O=c1ccc(-c2ccccc2)nn1Cc1ccc(F)cc1,0,0.6765945,1312 -174828,O=c1oc2ccccc2n1Cc1cccc(F)c1,0,0.42628706,5001 -174865,COc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1,0,0.44934937,4540 -174866,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O,0,0.26515222,10345 -174884,C=CCOc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1,1,0.84946537,256 -174902,CCCc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.50405246,3472 -174908,CCC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.0782302,22325 -174909,COc1ccccc1-c1cnn2c(NC3CCCC3)cc(C)nc12,1,0.48469877,3826 -174931,COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1,0,0.42108822,5120 -174939,CCn1cc(C(=O)N[C@H](C(=O)NCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.07920041,22277 -174942,CCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.43535382,4813 -174965,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.30852517,8446 -175003,CC(=O)Nc1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.09226848,21570 -175007,CCC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.101936765,20973 -175009,CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.44468,4626 -175016,NCCNC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.2049203,13691 -175021,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.098264694,21225 -175025,Cc1c(C)n(CCc2ccccc2)c2ncnc(NN)c12,0,0.4700722,4091 -175031,O=C(NCCc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11886637,19877 -175034,CCC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.06481929,22848 -175045,COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1,0,0.105226204,20770 -175053,C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,0,0.5954283,2123 -175054,CCC(C)NC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.14271663,18123 -175060,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.2563851,10744 -175063,CCOC(=O)N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.2456903,11280 -175068,CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.46822914,4137 -175088,Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1,0,0.5665598,2524 -175089,Fc1ccc(CNCc2ccco2)cc1,0,0.2969954,8936 -175103,CC(=O)NN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=S,0,0.41613543,5235 -175105,CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.25725952,10710 -175117,Cc1nc(NC(=O)c2ccccc2O)sc1C,0,0.42925334,4943 -175134,CCOc1cc(/C=N/N=C/c2ccc(O)c(OCC)c2)ccc1O,0,0.79975283,453 -175143,Cc1ccc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)cc1,0,0.7267512,884 -175151,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,0,0.67518586,1325 -175153,O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,0,0.35487515,6868 -175169,COc1cc(C(=O)Nc2ccc(C)cc2)c2ccccc2n1,1,0.627204,1762 -175202,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.17668666,15654 -175206,COc1ccccc1C(=O)N1CCN(Cc2cccnc2)CC1,0,0.14738856,17757 -175227,FC(F)(F)c1ccccc1CNCCc1c[nH]c2ccccc12,1,0.5611161,2606 -175240,Cc1ccccc1C(=O)Nc1c(C)[nH]c(=O)[nH]c1=O,0,0.17187096,15986 -175242,COC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.22640955,12336 -175249,CCOc1ccc(N/C(N)=N/c2nc(C)c(C)c(=O)[nH]2)cc1,0,0.41263813,5314 -175260,CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1,0,0.14106034,18268 -175275,CC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.28336674,9525 -175280,N#C/C(=C\c1ccncc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.25314617,10902 -175283,O=C1C(=O)N(CCO)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.22680353,12314 -175286,Cc1cc2cc(C#N)c(N3CCOCC3)nc2cc1Cl,0,0.6699427,1370 -175288,CC(C)(C)C(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,1,0.4364283,4793 -175292,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(F)cc2)cc1C,0,0.14844184,17694 -175295,COc1ccc(CCNCc2ccccc2F)cc1,0,0.37067115,6423 -175296,Fc1ccc2c(c1)c1n[nH]c(=S)nc1n2CCc1ccccc1,0,0.7507537,701 -175311,Fc1ccccc1CNCCc1c[nH]c2ccccc12,0,0.41561475,5247 -175324,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc(C(F)(F)F)c1,0,0.3078016,8475 -175335,O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O,0,0.13405435,18781 -175349,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccc([N+](=O)[O-])c1,0,0.30630854,8546 -175356,CN(C)c1nc(NN)nc(Nc2ccc(F)cc2)n1,0,0.35736525,6809 -175358,CN1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.6673307,1395 -175371,O=C(Cc1cccs1)Nc1ccccc1F,0,0.1885894,14752 -175385,O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])o1,1,0.92457604,63 -175394,COc1cccc(NC(=O)Nc2nnc(Cc3ccccc3F)s2)c1,1,0.53004575,3071 -175396,O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.39924628,5639 -175421,CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.24497768,11321 -175423,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O,0,0.505256,3448 -175453,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.27811188,9747 -175464,O=C(NC(=O)c1ccccc1)Nc1ccccc1O,0,0.21138063,13276 -175494,N#CCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.6127923,1933 -175497,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO,0,0.23385781,11908 -175505,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.12121865,19719 -175518,COc1ccccc1-c1nc2ccccc2c(=O)n1O,0,0.5348015,2994 -175534,COC(=O)Nc1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.35765788,6801 -175548,CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(OC)c1,0,0.0643903,22857 -175558,COc1ccc2c(c1)CCc1cn[nH]c1-2,0,0.39708546,5699 -175561,CN=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1,0,0.22601981,12365 -175594,COC(=O)CC(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1,0,0.1091437,20549 -175606,Cc1ccc(CS(=O)(=O)CC(C)(O)c2ccc(Cl)cc2)cc1,0,0.34756663,7112 -175607,Nc1ccc(Oc2ncccn2)c(Cl)c1,0,0.29730746,8924 -175624,O=c1[nH]nc(Cc2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.50066465,3531 -175625,CN(C)C(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.21849334,12827 -175627,Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.60509837,2026 -175647,O=C(Nc1ccsc1C(=O)O)c1ccccc1,0,0.11642012,20061 -175677,O=c1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c[nH]1,0,0.752947,688 -175693,O=C1Nc2ccccc2Nc2ccccc21,0,0.5246828,3144 -175697,CC(C(=O)NCCS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.22878173,12194 -175707,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(Cl)cc3)c2c1,0,0.44479567,4622 -175727,O=C(Nc1ccsc1C(=O)O)c1cccc(C(F)(F)F)c1,0,0.16726482,16341 -175739,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.17974074,15418 -175741,COC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,0,0.452985,4458 -175744,CSCc1cc(N(C)c2ccccc2)nc(-c2ccccc2)n1,0,0.6969484,1130 -175746,COc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12,0,0.7104955,1019 -175752,COC(=O)CC(c1ccccc1F)N1Cc2ccccc2C1=O,0,0.20103484,13954 -175761,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CS(=O)C2,0,0.24850962,11136 -175768,O=C1CC(c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1,0,0.66427004,1424 -175778,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,0,0.20696628,13556 -175788,O=C(NCCCn1ccnc1)c1ccc(OCC(F)(F)F)cc1,0,0.15852045,16967 -175807,Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(Cl)n1,0,0.5208539,3206 -175849,COC(=O)c1ccccc1Oc1cnc2ccccc2n1,0,0.3644897,6590 -175862,O=C(O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.42379987,5060 -175869,O=C1c2ccsc2SCCN1Cc1ccc(F)cc1,0,0.31702778,8171 -175891,COC(=O)c1ccc(N)c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.47820452,3941 -175908,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl,0,0.29178038,9150 -175910,COc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.24680199,11237 -175917,CC(=O)c1c[nH]c(C(=O)NCc2ccccc2Cl)c1,0,0.13073616,19021 -175920,O=C(O)CC(c1ccccc1F)N1Cc2ccccc2C1=O,0,0.15113337,17494 -175927,CSc1cccc(-n2ccc(=O)c(C)c2C)c1,0,0.32406458,7918 -175938,COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.16725694,16346 -175952,Cc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1,1,0.54494286,2858 -175964,CC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1,0,0.28464925,9470 -176038,CC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O,0,0.19668959,14211 -176046,CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1,0,0.32846338,7769 -176048,CC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12,0,0.15994093,16870 -176049,O=C(CC(C(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.45103225,4499 -176068,CC(=O)Nc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1,0,0.9248373,62 -176078,COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N,0,0.45650283,4370 -176084,CC(=O)c1nc2ccccc2n1Cc1ccccc1,0,0.40643835,5453 -176085,O=C(c1ncc[nH]1)c1ccccc1Cl,0,0.1689166,16200 -176089,CSc1nccc(NC(=O)c2cccc(Br)c2)n1,0,0.21685599,12931 -176133,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c1,0,0.24143934,11522 -176158,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O,0,0.2098189,13370 -176176,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CS(=O)(=O)C2,0,0.20379937,13768 -176208,CC(=O)Nc1ccc(N(C(=O)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.14770693,17743 -176225,COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,0,0.484146,3828 -176242,CC(=O)c1ccc(-n2ccc(=O)cc2)cc1,0,0.48762006,3781 -176257,CCOc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.32065696,8049 -176264,COc1ccccc1/C=N/NS(=O)(=O)c1ccccc1,0,0.35240674,6952 -176275,Cc1occc(=O)c1OCc1ccc(F)cc1,0,0.38356823,6033 -176282,CCCC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C)c1,0,0.28710696,9359 -176314,Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)nc2Cl)c1,0,0.5643667,2559 -176323,COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1,0,0.09613213,21355 -176327,CN1CCN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC1,0,0.2627474,10464 -176346,CC(O)c1ccc(OCCN(C)c2ccccn2)cc1,0,0.22198614,12593 -176350,CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.29865667,8867 -176383,COc1ccc(CN2C(=O)CSCC2=O)cc1OC,0,0.18408492,15094 -176384,O=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,0.16506027,16486 -176388,O=[N+]([O-])c1cccnc1NCCc1c[nH]c2ccccc12,0,0.4154541,5254 -176391,O=C(CSc1ccc(Br)cc1)N1CCOCC1,0,0.09877218,21191 -176395,CC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,0,0.3904034,5867 -176408,CCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC,0,0.28175208,9602 -176410,C#CCN1c2ccccc2Sc2cccnc21,0,0.31050855,8388 -176421,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccccc1F,0,0.4781094,3943 -176435,CCc1ccccc1S(=O)(=O)c1c(C)cc(C)nc1Cl,0,0.36463997,6584 -176442,NC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.49969226,3547 -176453,C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O,0,0.46625736,4183 -176454,CCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.50277996,3491 -176465,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cn2)cc1,0,0.68702525,1216 -176470,Cc1cc(Br)ccc1N=C1C(=O)Nc2ccccc21,0,0.75902146,657 -176472,CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.056924053,23072 -176493,COc1cc(OC)c(OC)cc1/C=C1\CC(C)C/C(=C\c2cc(OC)c(OC)cc2OC)C1=O,1,0.9545443,13 -176495,COc1ccc(CC(=O)NCCN2CCOCC2)cc1,0,0.091449335,21613 -176523,COc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1,0,0.5617154,2598 -176527,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2-c2ccc(Cl)cc2)cc1,0,0.2242017,12474 -176559,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2oc1=O,0,0.4315902,4897 -176563,CCOc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.63929063,1650 -176603,CNc1nc(-c2c(C)[nH]c3ccc(OC)cc23)cs1,0,0.6582499,1478 -176607,COc1ccc(CNC(=O)C2CC(C)=CCC2C(=O)O)cc1,0,0.21963918,12737 -176618,FC(F)(F)c1ccc(Cl)c(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.5662981,2531 -176619,O=c1oc(-c2ccccc2)cc(Cl)c1Cl,1,0.67780423,1293 -176663,Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12,0,0.7996585,454 -176676,COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC,0,0.90644026,96 -176682,COc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,0,0.34553674,7182 -176689,CCN(CC)CC(C)CNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.35949472,6743 -176698,COc1ccccc1CC(O)CC1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.40421495,5513 -176709,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnn1,0,0.20649381,13590 -176716,Cc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.0879781,21816 -176722,Cc1ncsc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.30919236,8425 -176748,NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.37596378,6265 -176774,CCOc1cc(/C=N/Nc2ncc(C)c(=O)[nH]2)ccc1O,0,0.5803286,2324 -176777,CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)ccc21,0,0.1886865,14743 -176779,COC(CNC(=O)CN1CCN(Cc2ccccc2F)C1=O)OC,0,0.07248817,22567 -176807,O=C(O)CC(NC(=O)CCc1ccccc1)c1ccc(Cl)cc1,0,0.112394385,20356 -176824,CCOC(CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1)OCC,0,0.4254993,5014 -176831,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1OC,0,0.13401237,18786 -176844,CCOc1ccccc1N(C)C(=O)c1cn(C)c(=O)c2ccccc12,0,0.3315157,7657 -176846,O=C(C[N+]12CCC(CC1)C(CO)C2)c1ccc(Br)cc1,0,0.2788233,9720 -176867,CC(C)C(=O)Nc1c(-c2ccccc2F)c(=O)c2ccccc2n1C,0,0.47092834,4077 -176868,CN(C)CCn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.59979343,2078 -176889,CC(=O)Oc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1,1,0.87657905,166 -176902,CCCCN(CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.21750276,12883 -176905,CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1,0,0.5165803,3285 -176917,O=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.4704012,4087 -176927,C=CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)cc1,0,0.71645147,966 -176931,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1,0,0.15736553,17052 -176948,CCN1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1,0,0.2191844,12770 -176959,NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc2ccc(F)cc2)cc1,0,0.585121,2243 -176976,CN1CCc2c(sc3nc(SCC(N)=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1,1,0.35347822,6912 -176998,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.48574877,3810 -177002,CCOc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)cc1OC,0,0.32933825,7734 -177008,COc1ccccc1Nc1c2c(nc3ccccc13)CCC2,1,0.71871996,944 -177017,Cc1cccc(OCC(=O)NCc2ccccc2)c1,0,0.22352369,12507 -177039,Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1,1,0.9149008,81 -177040,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.4344961,4827 -177041,Nc1nc(NCC(=O)O)nc(NC2CCCCC2)c1[N+](=O)[O-],0,0.14379181,18032 -177043,CCC1(C)Cc2ccccc2-c2nc(SCC(N)=O)[nH]c(=O)c21,0,0.23104316,12065 -177062,COc1ccc(CN2CCC(N3CC(C)OC(C)C3)CC2)c(OC)c1,0,0.26410788,10401 -177063,Cc1ccc(CN2CCC(N3CC(C)OC(C)C3)CC2)cc1,0,0.40592322,5470 -177065,O=c1cc([O-])n(Cc2ccc(F)cc2)c(=O)[nH]1,0,0.21958868,12741 -177075,CCOc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)CC(=O)N12,0,0.50571585,3442 -177086,CCc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,0,0.47227782,4059 -177106,COc1ccc(/C=C2/C(=O)ON=C2C)cc1Br,0,0.5309366,3058 -177110,O=c1[nH]c(/C=C/c2ccccc2Cl)nc2ccccc12,0,0.9008259,103 -177129,CC1(C)CC(=O)C=C(Nc2cccc(F)c2)C1,0,0.17056076,16087 -177131,O=S(=O)(Nc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.42398158,5057 -177132,C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.35887584,6759 -177135,O=C(NCCc1ccc(Cl)cc1)C1CCCO1,0,0.22909652,12184 -177155,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,0,0.4587366,4329 -177163,COc1ccc(N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.4249512,5025 -177166,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.10295494,20918 -177169,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.1796388,15424 -177173,CCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.19831501,14121 -177200,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.3341463,7562 -177206,CC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.4718186,4066 -177211,COc1ccc(C(=O)c2cn[nH]c2-c2ccc(C)cc2O)cc1,0,0.7052496,1063 -177232,O=c1[nH]c(O)c(/C=C2\C=Nc3ccccc32)[nH]1,0,0.6044878,2032 -177249,COc1ccccc1/C=C1\SC(N2CCC(C)CC2)=NC1=O,0,0.49316254,3664 -177256,O=[N+]([O-])c1ccccc1COc1ccc(Cl)c2cccnc12,0,0.7704453,587 -177287,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12,0,0.52121747,3201 -177320,O=C(Nc1ccncc1)c1ccccc1Cl,0,0.15044385,17547 -177330,COc1ccc(CC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.12160685,19692 -177344,CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1,1,0.36639738,6530 -177346,O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccc(Br)cc21,0,0.73415744,812 -177347,N/C(=N\[N+](=O)[O-])N1CCN(C(=O)c2ccccn2)CC1,0,0.08644684,21893 -177350,CCC(C)NC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.34504113,7198 -177361,O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1,0,0.5060098,3436 -177374,COc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.22456384,12454 -177379,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)cc1Cl,0,0.2451723,11311 -177400,Cc1ccc2ncnc(-c3ccccc3)c2c1,0,0.62641203,1769 -177412,C=C(C)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.17105447,16040 -177436,COc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.34930027,7053 -177473,CN(Cc1ccccc1)C(=O)c1cccc(C(=O)N(C)Cc2ccccc2)c1,0,0.35207772,6967 -177476,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2)cc1,0,0.25072077,11029 -177477,CCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.24799314,11167 -177484,COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1OC,0,0.32228836,7984 -177500,CCC1CN(C(=O)NCc2ccc(F)cc2)c2ccccc2O1,0,0.35031462,7020 -177512,CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.19480515,14333 -177517,CC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O,0,0.21018732,13347 -177538,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.2546786,10831 -177552,CC(C)C[C@@H](CO)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CCC1=O,0,0.22205497,12590 -177557,CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.30331472,8669 -177566,CCCN1CCC(=O)N([C@H](COc2ccccc2)CC(C)C)CC1,0,0.21882527,12803 -177590,COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1OC,0,0.22001323,12708 -177599,COc1cc(-c2c(-c3ccco3)noc2-c2ccccc2)ccc1F,0,0.6626598,1439 -177604,CCCN1CCC(=O)N([C@H](COc2ccccc2)c2ccccc2)CC1,0,0.33795744,7434 -177605,COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.6733601,1338 -177613,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1,0,0.076207,22408 -177618,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1O,0,0.44367456,4645 -177639,CCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.49033466,3724 -177683,CCOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.14008611,18337 -177690,COc1cc2c(C(=O)Nc3ccccc3F)cn(C)c(=O)c2cc1OC,0,0.41691217,5214 -177692,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1,0,0.37590638,6266 -177699,Cc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1,0,0.52440697,3148 -177701,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.51663274,3284 -177710,CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1,1,0.48133412,3875 -177712,COc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC,0,0.20706561,13547 -177721,O=C(O)c1cc(NS(=O)(=O)c2cccc3nsnc23)cc(C(=O)O)c1,0,0.11833325,19922 -177730,COC(=O)COc1cc(=O)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.31527635,8218 -177733,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)cc2Cl)cc1,0,0.32459188,7901 -177734,O=C(NCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.103542455,20886 -177762,O=C(NCCCn1ccnc1)c1ccc(Br)cc1,0,0.1539421,17291 -177777,CCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC,0,0.20427276,13736 -177786,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1,0,0.28825605,9303 -177799,C=CCc1ccc(OC(=O)NC2CCCCC2)c(OC)c1,0,0.10931552,20537 -177805,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)cc1,0,0.14792514,17732 -177834,CCCCCC(O)(CCN1CCCCC1)c1ccccc1,0,0.36931986,6455 -177853,C=CCOc1cccc(/C=N/NC(=O)CN2CCCCC2)c1,0,0.20153718,13925 -177860,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C,0,0.30082437,8769 -177871,CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.27576882,9868 -177875,Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1,0,0.2944463,9034 -177880,CN1CCC(CN)(N2CCN(c3ccccc3)CC2)CC1,0,0.26821306,10201 -177883,CC(C)CCNC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.15504426,17215 -177885,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.11829206,19927 -177891,CC(C)NS(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O,0,0.18404937,15097 -177893,CC(=O)n1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.45528403,4406 -177894,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-],0,0.6390023,1652 -177903,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1,0,0.534447,3000 -177928,CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.46389028,4233 -177936,COc1ccc(OCCCCN2CCC(C)CC2)cc1,0,0.5063609,3431 -177937,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,0,0.38169506,6084 -177938,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCCCC1,0,0.70152813,1092 -177943,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1,0,0.688064,1206 -177944,Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccc(Cl)cc1,0,0.8222568,355 -177949,CCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.12253394,19618 -178000,Cc1cc(C)cc(CC(CC(=O)Nc2ccc(Cl)cc2)C(=O)O)c1,0,0.302581,8702 -178012,CCCCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.12451649,19464 -178019,COc1cc(C2SCC(=O)N2Cc2ccccc2)cc(OC)c1OC,0,0.4482274,4561 -178043,CN1C(=O)NC(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O,0,0.16050754,16834 -178076,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(O)cc1,0,0.7545046,678 -178102,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)n(-c2ccccc2)n1,0,0.341087,7341 -178119,COc1cc(NC(=O)c2ccc(C)cc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.7783159,558 -178210,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)c(OC)c1,0,0.2457658,11276 -178211,CCOc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.29902646,8856 -178213,COc1cc(OC)c(N(C)C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1Cl,0,0.41817108,5185 -178217,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2)cc1,0,0.295783,8980 -178227,CCOC(=O)Cc1csc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)n1,0,0.06920931,22706 -178233,CCCCN(C)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.2002471,14008 -178237,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21,0,0.14777565,17740 -178240,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.0704154,22662 -178254,COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1,0,0.53717464,2959 -178273,C/C(=N\NC(=O)c1cccs1)c1ccncc1,0,0.24393038,11386 -178281,O=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12,0,0.46522605,4202 -178300,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)CC1,0,0.38123485,6100 -178309,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCOC)c(=O)c3c2)cc1,0,0.22411548,12478 -178311,c1ccc(C2CNCCc3ccccc32)cc1,0,0.35442093,6884 -178327,CCOC(=O)c1cnn(-c2ccccc2)c1-c1ccncc1,0,0.25238156,10934 -178339,COc1ccc(OC)c(/C=N/NC(=O)c2c(C)nc3ccc(C)cn23)c1,0,0.62165624,1824 -178341,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.27827603,9735 -178345,O=C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17879781,15494 -178348,CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1,0,0.111530684,20408 -178360,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)C(c3cccs3)C2)c1,0,0.42634642,4998 -178363,Cc1ccccc1N1C(=O)c2ccccc2C1O,0,0.46387953,4234 -178373,COc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.23589098,11810 -178390,Cc1cccc(-c2nc3ccccc3c(=O)n2N)c1,0,0.53673166,2965 -178398,CC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12,0,0.49182883,3691 -178401,O=C1Nc2ccccc2/C1=C/c1ccccc1Cl,0,0.8168299,375 -178407,Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.11808602,19942 -178441,CCOc1ccc(CCNC(=O)Nc2cccc(OC)c2)cc1OCC,0,0.3021411,8717 -178442,CN1CCN(CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.13473655,18737 -178452,Fc1cnc(Cl)nc1NC1CCCCC1,0,0.2542326,10854 -178453,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C)c1,0,0.33552462,7510 -178460,CC(C)(C)c1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.6459028,1588 -178470,CN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1,0,0.20818289,13474 -178483,COc1cccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1,0,0.30558524,8572 -178507,CCN=C1S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1CC,1,0.8529428,241 -178514,CCOc1ccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)cc1,0,0.37190124,6385 -178516,Cc1cccc(Cn2cc(C=O)c3ccccc32)c1,0,0.66484356,1416 -178519,Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.32920575,7741 -178533,CC(C)c1ccc(C2NCc3ccccc3-n3cccc32)cc1,0,0.84328973,279 -178562,Cc1ccc(C)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1,0,0.33464175,7546 -178573,COc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1,0,0.22479701,12439 -178587,CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21,0,0.21745454,12892 -178589,N#Cc1cccc(CN2C=NS(=O)(=O)c3ccccc32)c1,0,0.20434022,13723 -178596,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,0,0.12718008,19296 -178608,COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1,0,0.22626616,12350 -178636,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(N(C)C)cc2)cc1S(=O)(=O)NC,0,0.11842212,19910 -178642,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.4910744,3699 -178643,Cc1ccc(CC(=O)Nc2cc(C)on2)cc1,0,0.1880035,14799 -178647,COc1cc(C(=O)NCC2(c3ccccc3)CCCC2)ccc1OC(C)C,0,0.2766721,9816 -178654,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F,0,0.15616234,17134 -178679,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.08824326,21805 -178712,CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12,0,0.6437978,1608 -178717,CC(C)CCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.07567556,22429 -178720,CCN(CC)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.09556882,21388 -178741,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1,0,0.11784346,19959 -178752,O=Cc1cc(Br)c(OC(=O)N2CCOCC2)c(Br)c1,0,0.34117424,7329 -178765,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,0,0.18714719,14854 -178771,CCOc1cc2c(cc1OCC)-n1cccc1C(c1cccc(OCC)c1O)NC2,1,0.75764924,666 -178794,O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,0.6478641,1567 -178796,CCN1C[C@]2(C)CC[C@H](OC)[C@]34C2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)C5[C@H]2OC)[C@@H]14,0,0.13387002,18795 -178803,CC(NC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1ccccc1,0,0.09087652,21652 -178804,Cc1ccc(NC(=O)NCc2cccn2C)cc1C,0,0.12024845,19785 -178809,COc1cc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.36398906,6606 -178811,Cc1cccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)c1,0,0.2956457,8987 -178817,COCc1c(Br)c(C)nc2sc3c(=O)[nH]nnc3c12,0,0.49732614,3603 -178825,O=[N+]([O-])c1ccc(O)c(P(=O)(c2ccccc2)c2ccccc2)c1,0,0.5581434,2658 -178840,CCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,1,0.1833628,15152 -178848,COc1ccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)cc1OC,0,0.4877856,3777 -178865,CC(=O)Nc1ccc(/C=C2\CCc3ccccc3C2=O)cc1,0,0.6986459,1111 -178879,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.18410209,15091 -178884,CC(C)(C)c1ccc(Oc2coc3cc(OCC(=O)O)ccc3c2=O)cc1,0,0.50425035,3470 -178890,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.1154658,20133 -178891,CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1,0,0.1742285,15825 -178894,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccccc2Cl)cc1,0,0.14192878,18193 -178895,Cc1ccc(NC(=O)c2cccnc2C(=O)O)nc1,0,0.12643386,19349 -178899,O=C(Nc1cccnc1)c1ccc(COc2ccccc2Br)cc1,0,0.35674685,6819 -178902,O=C(c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1)N1CCCC1,0,0.1378144,18507 -178909,COc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1,0,0.2564963,10738 -178933,Cc1cc(C)c2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,0,0.35721084,6813 -178938,COc1ccc(-c2nnc(-c3ccccc3O)o2)cc1,0,0.35235217,6954 -178939,O=C(Nc1ccc(F)cc1)Nc1cccnc1Cl,0,0.24785176,11180 -178952,CCn1ncc(Br)c1C(=O)Nc1ccccc1C(F)(F)F,0,0.49888104,3568 -178986,Cc1c(C)n(C)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc12,0,0.41057777,5364 -178994,COc1cccc2cc(C(=O)NCCN3CCOCC3)c(=O)oc12,0,0.18839087,14769 -179002,O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1,0,0.23506846,11845 -179023,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.24557506,11285 -179032,CCC(C)(C)NS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.21555746,13010 -179060,CCC(C)NC(=O)c1ccc(CSCc2ccccc2Cl)o1,0,0.17913772,15463 -179062,CC(CCc1ccccc1)NC(=O)c1ccccc1C(=O)O,0,0.11546701,20132 -179099,CCc1ccccc1NC(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.45641738,4372 -179116,C=CCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.2551261,10812 -179127,Cc1ccc(C(=O)ONC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.33526924,7520 -179133,C=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.2137887,13121 -179145,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12,0,0.69144464,1177 -179146,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1,0,0.1647376,16517 -179148,COc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1,0,0.5390308,2943 -179153,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCC(C)C)nc21,0,0.33018935,7703 -179170,COC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.25611314,10756 -179188,Cc1ccc(C)c(Cn2ncc3ccccc32)c1,0,0.42179376,5102 -179197,COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.8596133,213 -179227,Cc1noc(C(=O)Nc2cc(Cl)ccc2O)c1Cl,0,0.33401743,7566 -179251,CC(C)c1ccc(OCc2ccc(C(=O)N(C)C)o2)cc1,0,0.35939324,6746 -179255,COc1ccccc1NC(=O)CC(=O)c1ccccc1,0,0.1591666,16916 -179269,COc1ccc(OC)c(NC(=O)CCn2ccnc2)c1,0,0.11579519,20111 -179285,COc1cccc(OCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.4324482,4877 -179296,Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)nc2Cl)cc1,0,0.42169905,5105 -179301,Cn1cc(CCC(=O)NCCCc2ccccc2)c2ccccc21,0,0.18188973,15264 -179305,O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,0,0.22686242,12310 -179324,COC(=O)c1cnc(Nc2cc(C)ccc2OC)c2ccccc12,0,0.5845479,2249 -179337,CC(=O)n1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21,0,0.42058575,5127 -179338,Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1,1,0.72748375,877 -179345,CCOc1ccccc1N1C(=O)CN(Cc2ccc(OC)c(OC)c2)C1=S,0,0.28284436,9555 -179360,COc1cccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)c1OC,0,0.4736549,4027 -179395,COc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.22622453,12356 -179440,Cc1cc(C)cc(NC(=O)CCOc2ccccc2)c1,0,0.23861738,11667 -179449,Cc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1,0,0.67337745,1337 -179461,CN(C)CCNC(=O)c1[nH]nc2c1CCc1ccccc1-2,0,0.21980186,12724 -179470,CC1CC(C)CN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)C1,0,0.10890423,20566 -179473,Cc1c(C(c2ccc(C(=O)O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.25574464,10773 -179484,CCCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.20393762,13760 -179487,NCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.5695918,2473 -179490,CC1C(=O)C(C)C(c2ccc(O)cc2)NC1c1ccc(O)cc1,0,0.46648586,4174 -179511,CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O,0,0.11905633,19864 -179529,O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)cc1,0,0.46241757,4257 -179534,COc1cc(NC(=O)n2ncc3cc(Cl)ccc32)cc(OC)c1,0,0.38842025,5920 -179538,Cc1ccc(NC(=O)N(C)c2ccccc2)cc1,0,0.24467829,11341 -179544,COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1,0,0.3345415,7547 -179566,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)NC(C)(C)C,0,0.37309718,6350 -179569,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1,0,0.44081736,4698 -179582,CCCCN(CC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.3005209,8789 -179584,O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1C(F)(F)F,0,0.3920665,5819 -179591,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1,0,0.07155284,22610 -179593,Cc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1,0,0.32364503,7928 -179607,COc1cccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)C2=S)c1,0,0.3292828,7737 -179636,Cc1ccc(CN(Cc2ccccn2)C(=O)Nc2ccc(C)c(C)c2)cc1,0,0.502406,3496 -179661,COc1ccc(CCNC(=O)Nc2cccs2)c(OC)c1,0,0.12650184,19346 -179669,CCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.33341876,7586 -179677,CCCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C)c1,0,0.27110618,10089 -179678,COC(=O)C(C)NC(=O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.21358171,13139 -179685,CCCN(CCC)C(=O)c1oc2ccccc2c1NC(=O)Cc1cccc(OC)c1,0,0.25805804,10673 -179695,COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.5464747,2830 -179698,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.21760856,12875 -179703,COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.12582886,19379 -179726,CN1C(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O,0,0.33154437,7655 -179739,CCn1c(C(=O)O)c(CC(=O)N(C)c2ccc(OC)cc2OC)c2ccccc21,0,0.27971822,9682 -179764,CCOC(=O)COn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.22445022,12461 -179765,O=C(O)c1ccc(CSCc2ccccc2Cl)o1,0,0.21892962,12789 -179771,CCOCCCNC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1,0,0.81641525,378 -179797,Cc1cccc(N/N=C/c2ccncc2)c1,0,0.24946764,11082 -179798,COc1cc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc(OC)c1OC,0,0.492184,3682 -179805,CCOC(=O)N1CCN(CC(O)COc2ccc(C(C)C)c(C)c2)CC1,0,0.15765965,17030 -179806,O=C(c1ccco1)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.22799814,12242 -179815,O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCCCC1,0,0.14674178,17818 -179816,COCCNC(=O)c1ccc(CSCc2cccc(Cl)c2)o1,0,0.29941246,8836 -179822,Cc1ccc(NC(=O)CCOc2ccccc2)c(C)c1,0,0.19862868,14107 -179836,CCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2CC)CC1,0,0.22618556,12360 -179841,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1ccc(OC)c(OC)c1,0,0.6347573,1684 -179861,O=C(CCCC(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.2153325,13027 -179875,CCOC(=O)N1CCN(Cc2nc3cc(NC(C)=O)ccc3n2CC)CC1,0,0.19368204,14404 -179891,C/C(=C\c1ccccc1F)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.48116902,3878 -179911,COc1ccc(OC)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,0,0.69707084,1128 -179916,O=C(Cc1ccc(Br)cc1)NCCN1CCOCC1,0,0.10004149,21096 -179923,CNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.26901346,10170 -179925,CSc1ncc(C(=O)Nc2ccc(C)cc2C)c(C)n1,0,0.32557207,7864 -179930,Cc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1C,0,0.24710561,11217 -179936,COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12)C(C)C,0,0.019710235,23413 -179951,Clc1cccc(Cl)c1C[n+]1ccc2ccccc2c1,0,0.68985206,1188 -179976,COc1cccc(-n2cc(C(=O)NCCCOC(C)C)c3ccccc3c2=O)c1,0,0.3123853,8327 -179984,CCOc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(OCC)c(OC)c2)cc1OC,0,0.58619124,2230 -179990,Cc1ccc(Cn2cc(CCC(=O)O)c3ccccc32)cc1,0,0.3482405,7089 -179996,Cc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.16838159,16242 -180008,O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.20501429,13684 -180012,COc1cc(CN2CC(=O)N(c3ccccc3Cl)C2=S)cc(OC)c1OC,0,0.53751165,2957 -180027,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OC)cc2)s1,0,0.17652546,15667 -180050,COc1ccc(OC)c(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1,0,0.45033997,4519 -180051,COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.40745685,5430 -180054,Cc1ccc(Sc2cc(C(=O)NCCN(C)C)c3ccccc3n2)cc1,0,0.5195478,3224 -180055,CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.5419676,2903 -180076,C/C(=C\c1ccc(F)cc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.5890587,2187 -180080,CC1(C)C(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1(C)C,0,0.2077643,13503 -180110,CCOc1ccc(Br)cc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.75908905,655 -180111,CCOC(=O)N1CCN(CC(O)COc2cc(C)cc(C)c2)CC1,0,0.16109043,16792 -180124,COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(=S)[nH]2)cc1OC,0,0.67827463,1290 -180129,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12,0,0.10871779,20582 -180134,OCCCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.50054455,3534 -180148,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1OC,0,0.366015,6542 -180149,O=C(O)CNC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.08898047,21763 -180186,Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.06127871,22950 -180207,COc1cc(/C=C/C2=NNC(=O)CC2)cc(OC)c1OC,0,0.7731166,573 -180232,CC1(c2ccc(Cl)cc2)NC(=O)N(CN2CCOCC2)C1=O,0,0.19873467,14093 -180237,CC1CCC(NC(=O)CC(NC(N)=O)c2ccccc2Cl)CC1,0,0.070738204,22647 -180279,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCC(F)(F)F,0,0.123152494,19574 -180300,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cnc(Cl)c(Cl)c1,0,0.24351278,11409 -180304,Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccncc2)c(C)c1C,0,0.33284375,7612 -180310,O=C(Nc1ccccc1N1CCCCC1)c1ccc(OC(F)F)cc1,1,0.5677815,2506 -180322,COCCCNC(=O)c1nc2ccccc2c(=O)n1NC(=O)Nc1c(Cl)cccc1Cl,0,0.25101608,11015 -180324,Cc1nc(CSc2ccc(Cl)cc2)cs1,0,0.16430075,16550 -180332,Fc1ccc(-c2csc(-c3cccnc3)n2)cc1F,0,0.4136169,5289 -180360,O=C(Nc1ccc(F)cc1F)c1cc(Cl)sc1Cl,0,0.6397938,1646 -180369,COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F,0,0.2884896,9295 -180374,Cc1cccc(C)c1NC(=O)C(C)N1CCCC1,0,0.10013704,21087 -180400,Cc1ncc(CSc2ccc(Cl)cc2)c(CO)c1O,0,0.6774166,1300 -180437,Cc1ccc(NC(=O)c2ccsc2)cc1NS(C)(=O)=O,0,0.21541812,13023 -180439,CCOc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.35089558,7000 -180447,O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1,0,0.61841583,1867 -180451,CCOC(=O)Cn1nc(-c2ccc(F)cc2)cc(Cc2ccccc2)c1=O,0,0.38477394,6006 -180472,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1,0,0.092545435,21555 -180492,Cc1cc(C)cc(NC(=O)Nc2cccnc2)c1,0,0.26061982,10558 -180493,CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0,0.49187946,3689 -180510,COC(=O)c1scc(C)c1NC(=O)c1ccc(Cl)cc1,0,0.37150505,6401 -180511,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1,0,0.09789225,21250 -180518,COc1ccccc1CN(C)C(=O)CNC(=O)c1cccc(Cl)c1,0,0.15323466,17340 -180522,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.22216089,12583 -180544,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,0.45866427,4330 -180560,Cc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1,0,0.08548831,21938 -180571,O=C(O)CSCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.14646427,17842 -180594,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1,0,0.4406551,4704 -180618,COc1ccc(CCNC(=O)CNC(=O)c2ccccc2Br)cc1OC,0,0.08417926,22000 -180629,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Cl,0,0.29843438,8875 -180649,CSc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)NN)c1,0,0.28623655,9396 -180686,ON=C1c2ccccc2-c2ccccc21,0,0.5331569,3017 -180702,O=S(=O)(CCN1CCOCC1)c1ccccc1,0,0.31923455,8099 -180727,Cc1cc(C)n2nc(-c3ccc(Cl)cc3)cc2n1,0,0.49392012,3655 -180732,O=c1c2[nH]cnc2n(-c2cccc(F)c2)c(=O)n1Cc1ccccc1,0,0.2992943,8846 -180734,COc1cc(NC(=O)NC2Cc3ccccc3C2)cc(OC)c1,0,0.3585594,6772 -180737,O=c1onc(-c2c(F)cccc2F)n1-c1ccccc1Cl,0,0.5050036,3455 -180745,O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1,0,0.22698961,12305 -180748,O=C(NC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1,0,0.13885497,18420 -180791,Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl,0,0.32203528,7989 -180808,CCOc1ccccc1NC(=O)Nc1ccc(OC)nc1,0,0.24794447,11170 -180859,Cc1ccc(C(=O)OC2CN3CCC2CC3)cc1,0,0.17076758,16064 -180861,COc1ccc(OC)c(S(=O)(=O)NC2CC2)c1,0,0.12582071,19381 -180873,Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.10652751,20706 -180875,CC(=O)Nc1cccc(/C(C)=N/N2C(C)CCCC2C)c1,0,0.18334237,15154 -180893,Fc1ccc(Cn2nnc(-c3ccc(Cl)cc3)n2)cc1,0,0.4248828,5027 -180897,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1,0,0.45234326,4475 -180930,O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1,0,0.17981905,15412 -180932,O=C(NN(c1ccccc1)c1ccccc1)c1ccccc1F,0,0.3865131,5961 -180933,Cc1ccc(N2C(=O)CC(C)CC2=O)cc1,0,0.26353738,10423 -180936,CCc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1,0,0.13876796,18425 -180938,O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1,0,0.5720372,2437 -180939,C/C(=N/N=C(\C)c1ccccc1O)c1ccccc1O,0,0.42962745,4936 -181009,COc1ccccc1CCNC(=O)c1nccnc1C(=O)O,0,0.052018963,23182 -181022,COC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1,0,0.16426511,16555 -181073,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(F)cc1,0,0.2738407,9970 -181088,O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.23626487,11793 -181101,O=C(Nc1ccccc1)Nn1cnnc1,0,0.16575384,16440 -181116,N#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.4335137,4852 -181128,Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.6192773,1855 -181130,Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1,0,0.17969576,15420 -181151,N#Cc1cccc(CSc2ncnc(N)n2)c1,0,0.18547648,14975 -181154,CCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21,0,0.16797602,16278 -181162,N#Cc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.25309715,10905 -181169,S=c1[nH]c(-c2ccccc2)cn1-c1ccccc1,0,0.48612803,3799 -181195,CCCc1cnc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc1,0,0.20315862,13816 -181206,CCN(CC)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.522613,3179 -181218,CC(C)(CNC(=O)c1cc(Cl)c(O)c(Cl)c1)N1CCCCC1,0,0.2519106,10961 -181228,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2ccccc2OC)CC1,0,0.12168854,19688 -181232,CC1(c2ccccc2)NC(=O)N(CC(=O)NCc2cccc(Cl)c2)C1=O,0,0.17274423,15941 -181244,COc1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1NC(C)=O,0,0.2734014,9984 -181245,COc1ccc(CN(C)C(=O)c2cnc(C)cn2)c(OC)c1OC,0,0.20293218,13841 -181263,CC(NC(=O)c1ccco1)C(=O)NC(C)c1cc(F)c(Cl)cc1Cl,0,0.36717534,6507 -181273,O=C(NCC1CC1(Cl)Cl)Nc1ccc(Cl)c(Cl)c1,1,0.1621859,16707 -181276,CC(=O)c1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1,0,0.34484714,7204 -181296,OCCC1CCCCN1CC(O)COCc1ccc(Cl)cc1,0,0.26199377,10497 -181333,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)o1,0,0.21085432,13310 -181335,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.12039426,19774 -181342,O=C(CCl)N1CCN(CC(=O)N2CCCC2)CC1,0,0.32734376,7805 -181369,CS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1,0,0.37980807,6149 -181375,Cc1nn(CC(C)C)c(Cl)c1C(=O)N(c1ccc(Cl)cc1F)S(C)(=O)=O,1,0.41765487,5197 -181385,CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2ccco2)cc1,0,0.10510711,20777 -181393,Cn1cccc1C(=O)NCCc1ccccc1,0,0.21716842,12912 -181398,COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)c1,0,0.11413092,20219 -181416,O=C(O)c1ccccc1CSc1nc2ccccc2[nH]1,0,0.21083757,13311 -181417,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.19372645,14402 -181432,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1,0,0.2077431,13504 -181436,CC(C)c1ccc(C(=O)OC2CCOC2=O)cc1,0,0.21618849,12975 -181482,COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3cc(OC)cc(OC)c3)C(C)C)CC2)cc1,0,0.18390946,15107 -181515,Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)c1,0,0.2312231,12052 -181522,C=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1OC,0,0.34042957,7358 -181530,CCN(CC)C(CNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1Cl,0,0.28557128,9421 -181531,COc1cc(S(=O)(=O)NC2CCSc3ccccc32)ccc1NC(C)=O,0,0.19020757,14641 -181539,CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.11744958,19999 -181547,COc1cc(/C=N/Nc2nncc3ccccc23)cc(OC)c1OC,0,0.7706818,586 -181556,COc1cc(CC(=O)OCC(=O)N2CC(C)CC(C)C2)cc(OC)c1OC,0,0.062325105,22917 -181557,CC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1,0,0.3819417,6074 -181566,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(=O)c2ccccc2o1,0,0.57450753,2402 -181582,COc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.19077653,14604 -181587,O=C(N/N=C/c1cccnc1)c1cccc(Cl)c1,0,0.27901652,9713 -181598,N#Cc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.13316652,18864 -181652,C/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1,0,0.50153166,3511 -181653,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.12233391,19639 -181662,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.5412492,2915 -181679,Cc1ccc(NC(=O)CC(=O)c2ccccc2)cc1C,0,0.18855754,14756 -181701,COc1cc(NC(=O)Nc2cc(C)on2)cc(OC)c1OC,0,0.32201794,7992 -181714,COc1cc(COCC(O)CN2CCCCC2C)cc(OC)c1OC,0,0.24531198,11303 -181720,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1,0,0.5871975,2217 -181738,COc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.44333315,4650 -181775,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)cc1,0,0.09643584,21348 -181798,CCCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.16707943,16358 -181814,Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1,0,0.9161972,78 -181821,CCNC(=S)NNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O,0,0.099870704,21105 -181842,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCCC3CCCCC32)c1,0,0.15725611,17060 -181850,CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(OC(F)F)cc1,0,0.12920967,19150 -181851,CC(=O)Nc1ccc(SC(C)C(=O)NC2CCCC2)cc1,0,0.1820547,15247 -181860,CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1,0,0.2667354,10255 -181862,COc1ccc(CCN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.10592322,20738 -181875,COc1ccccc1CN(C)C(=O)C(NC(=O)Cc1cccc2ccccc12)C(C)C,0,0.17346929,15880 -181896,COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OC,0,0.41933194,5160 -181906,O=C(O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.23264961,11969 -181923,COc1ccccc1CNC(=O)CN(C)Cc1ccc(SC)cc1,0,0.12860918,19197 -181926,O=[N+]([O-])c1cnc2ccc3ccccc3c2c1,0,0.60705745,2003 -181931,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CC3,0,0.53598815,2975 -181945,Cc1csc(NC(=S)NC(=O)c2ccccc2)n1,0,0.15532307,17197 -181956,COc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N(C)CCc1cccnc1,0,0.28453642,9476 -181968,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.16342504,16616 -181979,COc1ccccc1CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.06255589,22906 -181982,COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1[N+](=O)[O-])CC2,0,0.17633322,15680 -182015,COc1ccc(CNC(=O)CNC(c2ccccc2)c2ccccc2)cc1OC,0,0.5067274,3421 -182040,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2,0,0.75300246,687 -182073,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.25404295,10866 -182075,C=CCN(C(=O)CC(NC(C)=O)c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.39562976,5741 -182093,O=C(NCC1COc2ccccc2O1)c1ccc(Br)s1,0,0.3229217,7958 -182096,O=C(CSc1nncn1-c1ccccc1)N1CCCC1,0,0.122281834,19643 -182124,CC(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1,0,0.16425999,16556 -182135,CC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.2526456,10924 -182150,Cn1ccnc1SCC(=O)c1ccc(C#N)cc1,0,0.0948126,21442 -182163,COc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.09039838,21685 -182189,COc1ccc(C(C)=O)cc1COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.33606148,7495 -182191,C=CCNC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.15489383,17225 -182199,CCOC(=O)CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.08185897,22133 -182207,COc1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c(OC)c1,0,0.22523019,12416 -182212,COc1ccc(Br)cc1/C=N/NC(=O)C[n+]1ccccc1,0,0.25776365,10687 -182217,CC(C)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.11278016,20328 -182251,CN(C)C(=O)COc1ncnc2sc(-c3ccccc3)cc12,0,0.46003854,4300 -182260,CC(NC(=O)c1cc(F)c(F)cc1Cl)C1CC2CCC1C2,0,0.27992877,9674 -182268,O=C(c1c[nH]c2ccccc12)C(Cl)c1ccccc1,1,0.40198052,5567 -182280,O=C(Nc1ncccc1O)c1ccc(Oc2ccccc2)cc1,0,0.334129,7563 -182297,O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1,0,0.27690393,9802 -182298,Cc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1,0,0.11580006,20110 -182308,Cc1ccc(NC(=O)CCOc2ccccc2C)cc1C,0,0.2994928,8831 -182313,O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2,0,0.28441322,9482 -182316,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.054386895,23129 -182328,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCC1,0,0.15295151,17363 -182332,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F,0,0.4598634,4306 -182338,CCCC1(c2ccccc2)NC(=O)N(C/C=C/Cl)C1=O,0,0.37403604,6321 -182339,CCCCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1OC,0,0.2400024,11609 -182367,N#Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.34565356,7178 -182368,CCOC(=O)C1CCCN(C(=O)c2cccc3ccccc23)C1,0,0.13080055,19017 -182370,CC1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CC(C)O1,0,0.08083875,22186 -182382,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.26194546,10498 -182398,COCCn1c(N)c(Sc2ccccc2)c(=O)[nH]c1=O,0,0.151513,17459 -182402,CN(C(=O)c1cccc(C(F)(F)F)c1)C1CCCc2ccccc21,0,0.34820268,7090 -182404,CCOC(=O)N1CCN(C(=O)CCC(=O)c2ccc(OCC)cc2)CC1,0,0.18087795,15331 -182405,COc1ccc(CCNC(=O)CSc2ccc(NC(C)=O)cc2)cc1OC,0,0.10043559,21073 -182413,Oc1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1,0,0.4014037,5583 -182420,COc1cccc(NC2=NCCCCC2)c1,0,0.22638223,12340 -182424,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.09894153,21174 -182430,COc1ccccc1-n1cnnc1SCC(=O)N1CCOCC1,0,0.087445185,21841 -182433,CC(C)Oc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.21403253,13110 -182492,Cc1cc(=O)cc(C)n1-c1ccc(Cl)c(Cl)c1,0,0.6549346,1510 -182495,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O,0,0.12437845,19477 -182508,COC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Cl)c1=O,0,0.6721819,1346 -182512,O=C(NC1CCSc2ccccc21)c1cccc(OC(F)F)c1,0,0.31367365,8272 -182514,COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1,0,0.23964518,11628 -182524,CC(C)N(Cc1ccccc1)C(=O)CC(=O)N(Cc1ccccc1)C(C)C,0,0.26499102,10358 -182539,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.104465924,20828 -182544,COc1cccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)c1,0,0.3750064,6292 -182548,O=C(c1ccccc1)c1ccc(OCC(O)CNCc2ccc(F)cc2)cc1,0,0.7897204,500 -182564,CC(C)(CN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.25936937,10613 -182603,CCC(=O)NC1=C(Nc2ccc(N)cc2)C(=O)c2ccccc2C1=O,0,0.60328275,2047 -182608,O=C(Nc1cccc(C(F)(F)F)c1)c1cc[n+]([O-])cc1,0,0.17803961,15539 -182611,COc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1,0,0.6891889,1195 -182633,CCc1nnc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)s1,0,0.18156818,15278 -182644,COc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1OC,0,0.10406775,20852 -182647,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl,0,0.66731703,1396 -182655,CCOCCCn1c(SCc2ccccc2)nnc1-c1ccncc1,0,0.21475562,13063 -182683,O=C(/C=C/c1cccs1)Nc1sc2c(c1C(=O)O)CCCC2,0,0.38742742,5938 -182692,O=C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.20577691,13636 -182695,Cc1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.12068753,19750 -182707,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(F)cc1,0,0.13119803,18991 -182723,CC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.23530702,11836 -182728,CC(=O)N1C(=O)NC2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1,0,0.15943764,16900 -182731,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(O)cc1,0,0.2353526,11834 -182766,NN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.55160195,2759 -182793,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C,0,0.28107566,9635 -182808,COc1cccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.3187506,8116 -182812,Cc1ccccc1C(=O)OCC(=O)NCCSCc1ccccc1C#N,0,0.14716989,17778 -182817,Cc1ccc(S(=O)(=O)NC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.15506396,17213 -182861,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3C)c1,0,0.55308115,2736 -182868,C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,0,0.56613666,2533 -182870,CCN(CC)c1ccc(/C=N/N2C(C)CCCC2C)c(O)c1,0,0.6945154,1157 -182881,COc1ccc(CCC(=O)OCC(=O)Nc2ccccc2)cc1,0,0.06710948,22778 -182889,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(N)=O,0,0.07881848,22302 -182893,O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1,0,0.33748102,7448 -182908,CN(C)CCCNC(=S)/N=c1\sccn1Cc1ccccc1Cl,0,0.16864875,16224 -182909,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1C,0,0.115269884,20146 -182910,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1,0,0.20301248,13833 -182918,Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.06594319,22818 -182919,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1OC,0,0.19181609,14541 -182920,CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C)c1,0,0.14240955,18148 -182925,CCCCN(C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.14781342,17739 -182952,COc1ccc(OS(N)(=O)=O)c(CC(C)C)c1,0,0.23189215,12009 -182953,COCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,0,0.2678491,10212 -182954,CC(C)Cc1cc(F)ccc1OS(N)(=O)=O,0,0.23534217,11835 -182960,COCC1COS(=O)(=O)NC1(C)C,0,0.119342156,19847 -182961,O=S1(=O)NC(CC2=CCCCC2)C2CCCCC2O1,0,0.1907645,14606 -182981,COC(=O)CCc1ccc(O)cc1,0,0.1904262,14629 -183024,O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1,0,0.55555254,2700 -183036,COc1ccccc1-c1cn(-c2ccccc2)c(=S)[nH]1,0,0.51668,3279 -183067,CC1(OCON)CCCc2ccccc21,0,0.2029576,13839 -183080,CC(C)CC(CCc1ccccc1)OS(N)(=O)=O,0,0.23482373,11859 -183101,COc1ccc(CC(O)COS(N)(=O)=O)cc1,0,0.20388372,13764 -183128,COC(=O)/C=C/c1cnc[nH]1,0,0.37013304,6439 -183165,COc1ccc(Br)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.23175168,12018 -183185,CCNC(=O)NC(=O)C(C)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.17873928,15496 -183200,CC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1,0,0.22349122,12512 -183204,Cc1ccc(C)c(S(=O)(=O)NC(C)CCc2ccccc2)c1,0,0.3005765,8783 -183230,CCSc1nnc(NC(=O)CCNS(=O)(=O)c2ccccc2F)s1,0,0.107870765,20629 -183238,Cc1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1C,0,0.22859275,12206 -183239,O=C(CNC(=O)c1ccccc1F)NCc1cccnc1,0,0.088763215,21777 -183241,Fc1ccc(/C=N/N2CCCCC2)c(F)c1,0,0.19770451,14159 -183242,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCNC(=O)c1ccco1,0,0.0983174,21221 -183243,COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccccc1,0,0.16760358,16310 -183253,CCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1967805,14207 -183256,O=C(CCNC(=O)c1ccco1)Nc1ccccc1,0,0.11247885,20346 -183262,O=C(NCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.22299199,12535 -183263,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1Br,0,0.66274196,1438 -183264,COC(=O)C(NC(=O)CCC(=O)NC(C(=O)OC)c1ccccc1)c1ccccc1,0,0.16598703,16431 -183265,NC(=O)NCCc1ccccc1,0,0.1321668,18929 -183290,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2ccccc2)c1,0,0.05002202,23221 -183295,Nc1cccc2c1C(=O)N(CCOc1ccc(F)cc1)C2=O,1,0.61929303,1853 -183302,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1,0,0.12969477,19102 -183306,COc1ccc(CC(=O)Oc2cc(C)ccc2C)cc1,0,0.40130952,5586 -183323,O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.33435482,7554 -183343,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1N[C@@H]1C=C(CO)[C@@H](O)C(O)[C@H]1O,0,0.3142829,8251 -183348,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc(OC)c1OC,0,0.15908487,16922 -183358,O/N=C(\c1ccccc1)C(O)c1ccccc1,0,0.35249546,6947 -183364,COc1ccc(CCC(=O)NCc2ccccc2OC)cc1,0,0.18484436,15025 -183369,CN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.44584322,4607 -183382,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.21388301,13118 -183398,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc(N(C)C)c1,0,0.11375489,20248 -183421,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(Cl)c1,0,0.1528396,17373 -183423,CSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.3516801,6978 -183437,Cc1ccc(NC(=S)N(C)C(c2ccccc2)c2ccccc2)cc1C,0,0.73337567,821 -183457,Cc1ccsc1C(=O)NCc1ccccc1Cl,0,0.16622451,16414 -183464,CC(=O)NCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.16646087,16401 -183480,COC(=O)c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.5192012,3231 -183503,CC(NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccccc1,0,0.11987565,19811 -183504,O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.17779657,15557 -183508,CNS(=O)(=O)c1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)ccc1C,0,0.1755116,15733 -183512,COc1ccc(C)cc1N(C(=O)c1ccc(C#N)cc1)C1=NC(C)(C)CS1,0,0.3246517,7896 -183525,CC(C)(C)N(Cc1ccccc1)C(=O)COc1cccnc1[N+](=O)[O-],0,0.30260086,8698 -183531,N#Cc1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1,0,0.37180904,6390 -183550,CCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.33591267,7498 -183560,C=CCNC(=O)NC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O,0,0.17616577,15692 -183563,Cc1cc(F)ccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1,0,0.12166078,19690 -183571,COc1ccc(CCC2CCNCC2)cc1,0,0.37398806,6323 -183577,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)c(F)c2F)c1C,0,0.52566046,3123 -183581,Cc1ccc(OCC(O)CNCc2ccc(F)cc2)cc1,0,0.4909236,3704 -183584,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(Br)c1,0,0.1541156,17281 -183600,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1,0,0.3854893,5984 -183608,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12251929,19622 -183613,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(OC)c(Cl)c2)c1,0,0.27822357,9737 -183619,NS(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.22179563,12605 -183633,COc1ccc(CCC(=O)Nc2ncc(C)s2)cc1,0,0.28201583,9588 -183635,Cc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)n1C,0,0.16380884,16582 -183639,CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.13354462,18829 -183645,CC(C(=O)N(C)c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.1617741,16735 -183646,Cc1cccc(N/N=C/c2ccc(C)s2)c1,0,0.57769233,2354 -183656,CCN(CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.12690507,19322 -183665,CC(=O)c1cccc(NC(=O)CCNC(=O)c2cccc(C)c2)c1,0,0.10749726,20656 -183679,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)o1,0,0.12734973,19284 -183683,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2ccccc2n1,0,0.5587028,2651 -183691,COc1ccc(N2C(=O)NC(=O)C2=O)cc1,0,0.2645305,10380 -183704,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)C1CC2CCC1C2,0,0.22025992,12697 -183712,COC(=O)c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n[nH]1,0,0.2981419,8891 -183718,CCCCOc1ccc(C(=O)N2CCNC(=O)C2)cc1,0,0.1363722,18618 -183722,Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,0,0.4908469,3710 -183726,O=C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)c2ccccc2N1,0,0.3895232,5888 -183729,CC(NC(=O)C(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.24368164,11394 -183738,O=C(CCCSc1ccccc1)Nc1cccc(CO)c1,0,0.25056618,11041 -183753,COc1ccc(NC(=O)Cc2ccsc2)c(OC)c1,0,0.12263794,19611 -183760,FC(F)(F)c1ccc(NCc2ccccn2)nc1,0,0.23938999,11637 -183768,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cnc(Cl)c(Cl)c1,0,0.46669087,4171 -183781,CCOC(=O)C1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.16239488,16698 -183782,COC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC,0,0.17310601,15914 -183799,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NC(C)(C)C)C2=O)cc1,0,0.14978288,17595 -183815,CC1CCCC(C)N1/N=C/c1ccc(O)cc1,0,0.31057826,8387 -183829,O=C(O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.3333373,7590 -183836,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)NC2CCCC2)c1,0,0.11548202,20129 -183838,CC(C)N(C(=O)COC(=O)c1cccc(N(C)C)c1)c1ccccc1,0,0.28462404,9471 -183862,CN(Cc1ccccc1)C(=O)CC(=O)N(C)Cc1ccccc1,0,0.2081167,13479 -183866,CCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1,0,0.04599609,23271 -183872,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,0,0.085741736,21921 -183875,CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2)c(=O)[nH]c1=O,0,0.10986436,20505 -183888,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccncc1,0,0.10312251,20911 -183889,CS(=O)(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1,0,0.2511123,11008 -183891,O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.2248441,12437 -183894,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1,0,0.11114411,20429 -183897,COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccco2)c1,0,0.09566856,21380 -183904,O=C(NCCc1ccc(O)c(O)c1)C1COc2ccccc2O1,0,0.24242581,11459 -183918,CS(=O)(=O)c1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.2430133,11432 -183923,COc1cccc(CN(C)CC(=O)NCc2ccc(C)cc2)c1,0,0.21079794,13314 -183930,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.13851047,18447 -183951,CS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.46764848,4146 -183962,C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCC)CCC3,0,0.5410162,2917 -183973,C/C(=N\Nc1nncc2ccccc12)c1cccc(OC(F)F)c1,0,0.43417904,4838 -183994,CC(=O)c1cccc(NC(=O)CC2CCCC2)c1,0,0.11389856,20236 -184046,CCN(CC)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.16884337,16204 -184052,COc1ccc(CCN(C)C(=O)c2cncc(Br)c2)cc1OC,0,0.25706923,10718 -184059,COc1ccc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.4650305,4207 -184077,CC(C)(C)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.1801761,15384 -184078,Cc1cccn2c(=O)c(C=O)c(Nc3ccccc3)nc12,0,0.62227124,1813 -184080,Cc1cc(C)cc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.11941642,19839 -184081,COc1cccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1,0,0.6916306,1175 -184088,COc1ccc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1OC,0,0.5642356,2561 -184111,COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.40216938,5560 -184112,O=C(c1ccco1)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,0,0.1982531,14123 -184120,Cc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1,0,0.17857732,15513 -184122,O=C(CC(=O)NCc1ccccc1)NCc1ccccc1,0,0.16983709,16135 -184132,COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14951651,17616 -184134,COc1ccccc1N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.31257585,8319 -184158,CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(=O)n2Cc2ccccc2)cc1,0,0.10598061,20736 -184159,COc1cccc(CNc2nc(C(F)(F)F)nc3ccccc23)c1,0,0.6664152,1403 -184162,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.042200837,23330 -184178,COc1ccc(CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.22530432,12412 -184187,Cc1sc2ncnc(NCC(O)c3ccc([N+](=O)[O-])cc3)c2c1C,0,0.56359303,2570 -184194,O=C(NCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1566343,17107 -184202,Cc1cccc(COC(=O)C(Cc2ccccc2)NC(N)=O)c1,0,0.17585279,15712 -184204,CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1,0,0.1449655,17950 -184207,CC(C)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.10312512,20910 -184214,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.20591798,13628 -184219,CCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC,0,0.28112373,9631 -184230,CCc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.1288314,19180 -184244,COc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC,1,0.70500475,1067 -184254,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1,0,0.28139985,9618 -184289,O=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.14657022,17835 -184297,OC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1,0,0.489888,3739 -184311,O=C(COC(=O)c1ccc(F)cc1)NCCCc1ccccc1,0,0.09544707,21399 -184313,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccc(F)cc1,0,0.14637873,17847 -184323,COc1ccccc1CCNC(=O)CNC(=O)c1ccc2ccccc2c1,0,0.1614167,16763 -184330,O=C(NCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.07142298,22615 -184337,CN(C)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.09969825,21120 -184350,O=C(COC(=O)c1cc(F)cc(F)c1)NCCCc1ccccc1,0,0.0845968,21983 -184360,Cn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1,0,0.14238593,18152 -184361,COc1cc(C(=O)CSc2nccn2C)cc(OC)c1OC,0,0.21733811,12900 -184371,CC(=O)c1c(C)[nH]c(C(=O)NCC2CCCCC2)c1C,0,0.20626602,13608 -184379,COc1ccccc1N1CCN(C(=O)NCc2cccc(C(F)(F)F)c2)CC1,0,0.30081528,8773 -184382,COc1ccc(OCCN(C)CC(=O)Nc2ccccc2SC)cc1,0,0.22450863,12459 -184385,Cn1ccsc1=NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.21021943,13345 -184386,COCCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1,0,0.113473654,20272 -184391,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(Cl)cc1,0,0.20768704,13507 -184392,CC(C)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1,0,0.18843205,14765 -184398,Cc1[nH]c(=O)nc(SCc2cccc(Cl)c2)c1C#N,0,0.58417237,2257 -184399,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1C,0,0.19419773,14369 -184406,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC,0,0.1988937,14081 -184410,CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(OC)cc1,0,0.4782556,3939 -184412,CCc1cc2c(CN(C)Cc3ccccc3F)cc(=O)oc2cc1O,1,0.46352354,4240 -184422,O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1,0,0.32861626,7763 -184438,CCN(Cc1ccccc1)C(=O)CSc1ncn[nH]1,0,0.17003126,16121 -184446,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C,0,0.40630165,5455 -184455,COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.27402416,9960 -184465,COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cn1,0,0.33150232,7660 -184477,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.16671102,16385 -184483,CC(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.33532327,7518 -184485,CC(C)(C)NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.4640457,4229 -184491,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.38128644,6097 -184502,COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1,1,0.6043468,2037 -184513,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.1807186,15343 -184530,CCOC(=O)c1sc(=NC(=O)c2c(F)cccc2F)n(C)c1C,0,0.36446285,6591 -184546,COc1cc(/C=C(/C(=O)O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC,1,0.8566102,224 -184548,COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(C)C)C2,0,0.5450071,2856 -184564,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.12948988,19120 -184572,O=C(OCC(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.08381496,22029 -184589,COC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.15417022,17272 -184593,O=C(Nc1nc2c(F)cccc2s1)c1ccco1,0,0.57676566,2368 -184595,CC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.24439952,11358 -184598,O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1c(F)cccc1Cl,0,0.50452596,3463 -184605,Cc1ccc(CSc2cc(C)[nH]c(=O)n2)cc1,0,0.28009272,9671 -184606,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(OC(F)F)c1,0,0.23593126,11809 -184617,Cc1cc(SCc2ccc(Cl)cc2Cl)nc(=O)[nH]1,1,0.5522686,2746 -184625,Cc1cccc(CSc2[nH]c(=O)ncc2C)c1,0,0.34153017,7314 -184627,CCc1ccc2nc(N3CCN(C(=O)C(C)(C)C)CC3)sc2c1,0,0.36286348,6643 -184631,CC(C)NC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.1650957,16484 -184641,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.1536649,17306 -184644,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.20092665,13958 -184647,COc1cc(Cl)c(C)cc1NC(=O)CC1CCCC1,0,0.16168433,16738 -184654,COc1ccc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1,0,0.31215248,8338 -184687,CCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C)CC2)n1,0,0.041555516,23336 -184698,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccnc1,0,0.37445548,6305 -184709,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2)s1,0,0.43797418,4755 -184713,CC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1,0,0.4297972,4933 -184765,CCOC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O,0,0.1436659,18043 -184767,COC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.16276932,16664 -184783,Cc1ccc2cc(CCNC(=O)C3CCCCC3)c(=O)[nH]c2c1C,0,0.15301004,17356 -184812,CCCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.22711857,12296 -184814,Cc1ccccc1OCC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21432656,13089 -184815,CCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.33180228,7649 -184819,CCCC(=O)N(CCN1CCOCC1)c1nc2c(OC)ccc(OC)c2s1,0,0.38682172,5955 -184821,CCCN1CCN(C(=O)c2oc3c(Cl)cccc3c2C)CC1,0,0.35489336,6866 -184838,CCCc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1,0,0.090176776,21699 -184854,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.21188383,13240 -184860,COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1,0,0.4601612,4297 -184862,COc1ccc(CNC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.15927461,16911 -184868,CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.51416135,3318 -184871,c1ccc(Cn2c[n+](Cc3ccccc3)c3ccccc32)cc1,0,0.6676384,1390 -184873,COc1ccc(C2=Nn3c(C)nnc3SC2)cc1,0,0.20885676,13436 -184892,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.1527156,17387 -184912,CCC(C(=O)OC)n1cnc2c(oc3ccccc32)c1=O,0,0.108217984,20606 -184917,COc1ccc(CCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.46669316,4170 -184949,CC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.15175901,17440 -184951,O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCC1,0,0.116886884,20026 -184957,CC(=O)c1ccc(OCCCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1,0,0.13916567,18402 -184968,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2F)c1C,0,0.21374343,13124 -184971,COc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.37149465,6402 -184973,COc1ccc(C)cc1-c1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1CC(=O)O,0,0.8554169,228 -184991,O=C(Cc1ccccc1)NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.16582194,16434 -184998,Cc1cc(Cl)cc2sc(NC(=O)c3ccco3)nc12,0,0.7431814,748 -185007,CN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1,0,0.22278363,12548 -185012,O=C(Cc1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.3669883,6516 -185017,Cc1ccc(C)c(S(=O)(=O)c2c[nH]c(=S)[nH]c2=O)c1,0,0.32092112,8038 -185021,COc1ccccc1N=Nc1ccc(N)c(C)c1,0,0.5063794,3430 -185026,COc1cc(OC)cc(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.21888189,12795 -185030,COc1ccc(/C=N/N2C(C)CCCC2C)cc1O,0,0.2940261,9055 -185038,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)(=O)C3)cc1,0,0.1445285,17983 -185043,O=C(c1ccccc1Br)N(Cc1ccccc1)c1ccccc1,0,0.50437707,3468 -185046,Cc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1,0,0.3738644,6326 -185054,CC(C(=O)NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.2228062,12543 -185075,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,0,0.45250782,4471 -185079,NC(=O)c1ccccc1OCc1nc2ccccc2s1,0,0.5081971,3401 -185082,CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.29754317,8917 -185089,O=C(CN1CCOCC1)NCc1ccccc1Cl,0,0.11610052,20088 -185114,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.3307528,7683 -185120,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C(=O)OC)cc2)CC1,0,0.18092856,15323 -185121,COCCn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1,0,0.3142879,8250 -185127,CCCS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.17326206,15894 -185148,CCOc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1,0,0.8401675,293 -185150,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1,0,0.14267144,18125 -185163,COC(=O)c1cc(CNC(=O)CC(C)c2ccccc2)ccc1OC,0,0.15291621,17366 -185184,COc1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.2640857,10402 -185198,C/C=C/c1ccc(OCC(O)CNCCc2ccc(OC)cc2)c(OC)c1,0,0.7517595,695 -185201,C[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12,1,0.5566374,2681 -185212,CCOc1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc(OCC)c1OCC,0,0.3103727,8393 -185215,CCCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O,0,0.10376177,20871 -185226,COC(=O)c1ccc(CNC(=O)C(NC(=O)c2ccco2)C(C)C)cc1,0,0.13685043,18588 -185228,COc1ccc(F)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.40843955,5413 -185232,CC(C)CN(C(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18720317,14848 -185247,Cc1noc(C)c1CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.44200483,4673 -185262,COc1ccc(OC)c(/C=C/c2nc3ccccc3[nH]c2=O)c1,1,0.8690801,182 -185266,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccco1,0,0.097474344,21280 -185269,CCOc1ccccc1C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.3391411,7404 -185270,Cc1cc(OC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.46541178,4197 -185276,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)OCCO2,0,0.2452222,11308 -185289,O=C(O)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.14554499,17898 -185294,COc1cccc(/C=C2\CC(C)Cc3c2nc2ccccc2c3C(=O)O)c1OC,0,0.7097459,1022 -185299,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCCC2)c1,0,0.085073,21963 -185315,N#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1,0,0.8814137,153 -185327,O=C1OCC(c2ccccc2)=C1c1ccccc1,0,0.5051722,3451 -185334,O=c1cc(-c2cc3ccccc3o2)c2cc(O)ccc2o1,0,0.7933204,480 -185337,Cc1ccc(CC(=O)NCC(O)c2ccccc2)cc1,0,0.276575,9826 -185339,COc1ccc(-c2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC,0,0.682908,1250 -185361,Cc1cc(Cl)cc2sc(NC(=O)C3CC3)nc12,0,0.54295003,2890 -185367,CN(CC(=O)NCCc1ccc(F)cc1)Cc1ccccc1,0,0.123478025,19551 -185377,C/C(=N\Nc1nncc2ccccc12)c1ccc(OCC(=O)N(C)C)cc1,0,0.37243477,6367 -185380,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c1,0,0.14947358,17618 -185381,CCN(Cc1ccccc1)C(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.11569021,20119 -185393,CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.15168563,17445 -185403,COCCCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.120261155,19784 -185428,CC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,0,0.25293106,10914 -185441,CC(C)Oc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.26698354,10248 -185442,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCC(OC)OC)c3ccco3)CC2)cc1,0,0.18793121,14803 -185460,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1Cl,0,0.36584264,6545 -185471,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)cc1O,0,0.47250563,4051 -185474,Cc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1,0,0.35027537,7021 -185490,Cc1ccnc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.11330971,20286 -185521,CCOC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.50822824,3400 -185526,CCc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.49908853,3563 -185534,CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)NC1(C#N)CCCC1,0,0.16454472,16534 -185540,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)o2)cc1OCC,0,0.1545983,17246 -185553,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F,0,0.11460015,20191 -185557,COc1cc(C)c(NC(=O)Cc2ccsc2)cc1OC,0,0.30177692,8732 -185564,O=C(CCc1c[nH]c2ccccc12)NCc1cccc(Cl)c1,0,0.41055188,5366 -185572,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCCCC2)cc1,0,0.123614796,19541 -185575,CCOc1c(C)cnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.28417873,9498 -185577,NS(=O)(=O)c1ccc(CCNc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.6179336,1874 -185579,O=C(Cc1ccccc1F)NC1CCCc2ccccc21,0,0.2615247,10520 -185588,CCOc1c(C)cnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.27430323,9943 -185598,CC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.136152,18633 -185602,CC(Cl)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.27265048,10015 -185608,CCOc1nc(-c2ccccc2)c2cc(C)ccc2n1,0,0.8183035,367 -185629,CC1CN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC(C)O1,0,0.5155792,3300 -185648,COc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1,0,0.27461573,9928 -185652,COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12,0,0.7939819,478 -185670,COc1cc(CC(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.18975231,14673 -185681,CC(C)OC(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1,0,0.33957922,7386 -185691,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.14135686,18245 -185695,COC(=O)c1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.28442198,9481 -185697,CCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn12,0,0.21346825,13145 -185698,Cc1cc(SCc2ccccc2F)nc(=O)[nH]1,0,0.21592504,12995 -185704,COC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.27117407,10087 -185715,O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1F,0,0.29933092,8841 -185717,C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.3452183,7196 -185719,CCOC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.26193333,10499 -185726,COc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OC,0,0.30706075,8509 -185734,COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21,0,0.16083932,16803 -185742,CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.12048857,19761 -185755,COc1ccc(-n2cnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.21245648,13201 -185762,CN(C)c1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.5482659,2804 -185766,CC(C)NC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.121138476,19725 -185768,CC(C)CNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.19728014,14176 -185790,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.14837757,17702 -185793,C=CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.07208975,22583 -185797,CC(C)CNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.08506547,21964 -185812,COc1ccccc1NC(=O)CN1CCCCCC1,0,0.16828321,16250 -185818,Cc1cc(C)c2sc(NC(=O)C3CC3)nc2c1,0,0.4761718,3980 -185824,COC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.07615297,22412 -185841,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc1,0,0.13498913,18714 -185856,CN(C)CCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.14088508,18279 -185866,COc1ccccc1CNc1ncnc2sccc12,0,0.49578613,3624 -185875,C/C(=N\N1C(C)CCCC1C)c1ccccc1O,0,0.2660368,10292 -185880,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccccc3)o2)c1,0,0.35488623,6867 -185884,COc1ccccc1-c1ccc2nnc(SC)n2n1,0,0.18677163,14878 -185892,Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C,0,0.15149555,17461 -185893,CC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.13954891,18380 -185899,COc1cccc(-c2nn(Cc3ccccc3)cc2CO)c1,0,0.4355265,4809 -185900,COc1ccc(N2CCN(c3ncnc4scc(-c5ccc(C)cc5)c34)CC2)cc1,1,0.81065667,404 -185914,CC(=O)c1cccc(OCC(O)CNCCc2ccc(Cl)cc2)c1,0,0.43650076,4791 -185921,COc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11755898,19988 -185931,CC(Sc1nccn1C)C(=O)c1ccc(Br)cc1,0,0.107553214,20652 -185932,CCOc1ccccc1N1CC(C(=O)N(C)Cc2cccnc2)CC1=O,0,0.13543446,18685 -185953,COc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.3685017,6478 -185956,Cc1c(O)ccc(C(=O)CN2CC(C)OC(C)C2)c1O,0,0.3775946,6220 -185970,COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc(OC)c1,0,0.1150013,20161 -185978,CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(OC)cc2s1,0,0.68665934,1219 -186012,CN(CC(=O)Nc1ccccc1F)Cc1cccs1,0,0.16781472,16291 -186027,Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)n1,0,0.123499036,19549 -186033,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3)CC2)c1O,0,0.4714568,4071 -186119,CN(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1,0,0.25863507,10648 -186128,O=C(O)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)CC1,0,0.379163,6167 -186130,CCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1,0,0.15087272,17513 -186140,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.18112703,15304 -186151,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2c(F)cccc2Cl)cc1,0,0.14854874,17690 -186153,CC(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.1134893,20270 -186164,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.12824877,19226 -186167,Clc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.50775886,3408 -186174,COc1ccc(-c2cn(-c3ccccc3)nc2CO)cc1,0,0.5053719,3446 -186184,O=C(NCCO)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.1539281,17292 -186197,Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.31021842,8400 -186227,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.24234973,11467 -186244,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1,0,0.19527076,14301 -186292,CCOc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.16411866,16561 -186294,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1C,0,0.21562776,13007 -186305,CC(C)C(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.069235496,22704 -186317,CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.08900572,21759 -186321,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.14197291,18188 -186338,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1,0,0.08357799,22043 -186361,COc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.17426784,15821 -186371,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1-n1cnnn1,0,0.29491472,9018 -186373,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.21960783,12740 -186378,COc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.1525051,17398 -186397,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccccc1,0,0.1785239,15518 -186401,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.19016433,14645 -186406,CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.07898628,22290 -186409,CCc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.14756744,17747 -186433,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c(C)c1,0,0.24281378,11442 -186454,COc1ccccc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.13414684,18774 -186495,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccccc1F)C(=O)c1csnn1,0,0.13835326,18459 -186507,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1,0,0.15573199,17169 -186512,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.15554844,17181 -186522,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1)NCc1ccco1,0,0.10809107,20615 -186557,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1OC,0,0.05802076,23038 -186558,Cc1cc(C)cc(NC(=O)CSc2nnnn2-c2cccnc2)c1,0,0.20305094,13831 -186562,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)cc1Cl,0,0.11122661,20421 -186564,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl,0,0.19324292,14445 -186568,O=C1COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1,0,0.21791567,12859 -186622,Cc1cc(=O)[nH]c(N/N=C/c2ccc(F)cc2)n1,0,0.3743266,6310 -186627,CC(=O)n1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21,0,0.3928273,5795 -186631,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccco2)cc1C,0,0.09099128,21640 -186639,CC(=O)Nc1cccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.3044077,8619 -186643,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1,0,0.16118804,16787 -186657,O=C(CCn1c(=S)oc2ccccc21)Nc1cc([N+](=O)[O-])ccc1F,0,0.29211435,9140 -186667,Cc1ncc(CO)c(/C=N/Nc2cccc(Cl)n2)c1O,0,0.42378217,5062 -186678,COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)C2C)cc1,0,0.1168265,20028 -186691,COCC(COS(N)(=O)=O)Cc1ccccc1,0,0.23413481,11891 -186705,O=C(NCC1CCCO1)c1cccc2ccccc12,0,0.22754346,12271 -186716,O=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1,0,0.67443234,1330 -186718,O=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1,0,0.705434,1062 -186730,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,0,0.08235318,22103 -186740,C=CCN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.07489182,22471 -186780,Cc1cccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)c1,0,0.29762918,8913 -186784,CC(NC(=O)c1ccco1)c1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.60243374,2056 -186797,Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C,0,0.1811416,15303 -186801,Cc1cccc(C)c1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.10457292,20821 -186806,COCCCNC(=O)CSc1nc2cc(C(=O)NCCOC)ccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.1411265,18261 -186809,Cc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1,0,0.34895852,7065 -186819,COc1cccc(C(=O)NCCCNC(=O)c2ccco2)c1,0,0.13509436,18706 -186825,CSc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C,0,0.1385973,18444 -186830,COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O,0,0.16995168,16129 -186839,O=C(CSc1nnnn1-c1cccnc1)Nc1cccc(Cl)c1,0,0.17231208,15964 -186878,CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1,0,0.12695424,19315 -186885,NNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,1,0.20469989,13703 -186908,COc1cc(OC)c(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl,0,0.57933414,2332 -186918,O=C(NC1CCCC1)c1cc(-c2ccccc2Cl)on1,0,0.27040684,10112 -186921,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.5101885,3371 -186924,COc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1OC,0,0.15248346,17401 -186929,COC(=O)c1c(C(=O)OC)c(-c2ccc(Br)cc2)n2c1CS(=O)C2,0,0.30247146,8709 -186932,C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.611817,1942 -186938,N#Cc1ccc(-c2nc3ccc(Br)cc3c(=O)n2O)cc1,0,0.50697553,3419 -186942,NC(=O)c1cnn2c(-c3ccc(Cl)cc3Cl)ccnc12,0,0.34960902,7041 -186953,Cn1c(SCC(=O)NCCc2ccccc2)nnc1C1CCCCC1,0,0.09974346,21115 -186958,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.18770672,14820 -186969,Cc1ccc(S(=O)(=O)NCC(C)NC(=O)CN2CCOCC2)cc1,0,0.06665873,22796 -186975,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,0,0.42398605,5054 -186986,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccc(Cl)c1,0,0.42612812,5004 -186990,NC(=O)Cn1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1=O,0,0.3243902,7910 -187002,N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.40167466,5576 -187007,CCOC(=O)C1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.07406867,22509 -187010,CC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1,0,0.11176742,20393 -187043,O=C(O)CCNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.6779327,1292 -187044,Cc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)s1,0,0.86282563,207 -187047,COc1cccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1OC,1,0.70578635,1060 -187059,CCN(CC)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.123226866,19564 -187061,CC(=O)NCCNC(=O)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.23683996,11759 -187084,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)O)cc3)c(=O)c2cc1OCC,0,0.3549101,6865 -187087,CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16058049,16829 -187091,COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O,0,0.47688296,3963 -187110,Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccc(Br)c(C)c1)O2,0,0.35224703,6958 -187113,COc1ccc(OC)c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)c1,0,0.31515542,8224 -187146,COc1ccc(CNCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(OC)c1,1,0.70639235,1056 -187165,O=C(O)c1ccc(C(=O)O)c(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.30526847,8583 -187171,NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.13838485,18458 -187180,COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl,0,0.69893205,1108 -187181,O=C(NCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.29916632,8851 -187188,COC(=O)c1cc(-c2cccc(OC)c2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.34969237,7039 -187192,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.24946132,11083 -187199,Cc1cc(C)cc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.3335997,7578 -187208,Cc1c(Cl)cccc1NC(=O)CC1Oc2ccccc2NC1=O,0,0.26874205,10179 -187221,O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Br)cc2)c2ccccc21,0,0.5559124,2694 -187236,COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)cc1,0,0.6661288,1408 -187239,Cc1ccc2c(c1)=C(c1sc(N(C)c3ccc(O)cc3)nc1O)C(=O)N=2,0,0.79707396,460 -187253,FC(F)(F)c1ccc(CNCCc2ccc3c(c2)OCO3)cc1,0,0.46649414,4173 -187261,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC,0,0.49909255,3562 -187262,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(Cl)c1,0,0.22031863,12691 -187263,Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.72503144,901 -187264,OCC(O)/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.5117933,3350 -187266,O=CN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.5682737,2496 -187283,Nc1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.8300342,319 -187295,CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1,0,0.5193271,3228 -187299,CC(=O)Nc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.1368957,18584 -187307,COc1cccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c1,0,0.6520497,1536 -187327,Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.5036726,3477 -187346,COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)no2)cc1,0,0.52536595,3130 -187359,Cc1cc([N+](=O)[O-])ccc1Nc1nc2ccccc2n2cnnc12,0,0.5946681,2131 -187372,COc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1[N+](=O)[O-],0,0.51770514,3258 -187398,O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1,0,0.3415791,7313 -187403,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.30258232,8701 -187418,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,0,0.45311716,4456 -187420,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1,0,0.18966156,14682 -187424,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Br)cc3)ccc21,0,0.3109299,8379 -187431,COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1,0,0.32203418,7990 -187434,COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1,0,0.69491,1151 -187435,COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(N)c2cc1OC,1,0.8352162,304 -187440,Oc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1,1,0.9489614,22 -187471,COc1ccc(Nc2cc(Nc3ccccc3)ncn2)cc1,0,0.68396187,1241 -187480,O=C(NCCO)c1cc(-c2cc(C(=O)NCCO)c3ccccc3n2)nc2ccccc12,0,0.75526834,676 -187482,COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC,1,0.78978467,499 -187516,CC(=O)Nc1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1,0,0.0833684,22050 -187519,COC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1,0,0.5687823,2489 -187527,CCOC(=O)c1sc(NC(=O)CCc2ccc(OC)cc2)nc1C,0,0.3287323,7757 -187542,NC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.12301336,19585 -187576,O=C(Nc1ccc2ccccc2n1)Nc1ccccc1F,0,0.45278773,4464 -187577,NS(=O)(=O)c1cccc(NC(=O)c2ccno2)c1,0,0.13054821,19033 -187585,NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N,1,0.9386819,37 -187599,Cc1cc(S(=O)(=O)/N=C(\N)c2ccc(C(N)=O)cc2)cc(C)c1F,0,0.3297349,7719 -187612,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.11401494,20226 -187630,Cc1ccccc1N=C(NO)c1cccnc1,0,0.3118907,8349 -187667,O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.25572804,10774 -187671,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccccc1Cl,1,0.30272043,8693 -187674,O=c1[nH]c(C(F)(F)F)nc2ccc3ccccc3c12,0,0.6068974,2004 -187675,CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.55154073,2761 -187684,CCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C,0,0.76712805,608 -187687,Cc1ccccc1CSc1[nH]c(=O)ncc1C,0,0.2923527,9128 -187700,Cc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Cl,0,0.17304389,15917 -187711,Cc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.39159167,5834 -187720,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1,0,0.75226563,693 -187722,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)CC1,0,0.115834445,20108 -187729,CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)c1ccccc1,0,0.15462925,17244 -187741,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(N)(=O)=O,0,0.08703262,21863 -187744,CCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1,0,0.33864883,7415 -187747,Clc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1Cl,0,0.67998093,1272 -187754,Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O,0,0.6027664,2052 -187793,O=c1[nH]cc(S(=O)(=O)NCc2ccccc2)c(=O)[nH]1,0,0.103222094,20906 -187794,NC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.5333633,3013 -187798,Nc1ccc(-c2nc3ccccc3s2)cn1,0,0.57232857,2431 -187803,COCCNC(=O)NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.086150855,21907 -187827,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)s1,0,0.51393604,3323 -187844,CC(C)CN(C(=O)c1ccc(F)cc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14986809,17585 -187845,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16043887,16841 -187860,CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(-c2ccccc2)cc1,0,0.45689526,4359 -187882,CN1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C(N)=O)C1,0,0.47774163,3945 -187912,O=c1[nH]cnc2cc(-c3ccc(Br)cc3)sc12,0,0.6279035,1756 -187925,CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.22019207,12700 -187930,Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)ncnc21,0,0.6430723,1616 -187962,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)c(Cl)c1)CC3,0,0.50698715,3418 -187966,COc1ccc(OC)c(NC(=O)CCNC(=O)c2ccco2)c1,0,0.09459989,21450 -187979,CCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O,0,0.31967124,8079 -187999,COc1ccc(C(NCC(=O)Nc2c(C)cccc2C)c2ccccc2)cc1,0,0.61771506,1876 -188009,NC(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.1580301,17008 -188011,NC(=O)c1ccc(NC(=O)CNCc2ccccc2Cl)cc1,0,0.19206946,14527 -188021,CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(S(N)(=O)=O)cc1,0,0.22801405,12241 -188033,O=CNc1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.39900574,5645 -188042,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.12935548,19130 -188071,NS(=O)(=O)c1cccc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)c1,0,0.44712725,4589 -188078,Cc1cc(C(=O)NCc2ccc(F)cc2)c2ccccc2n1,0,0.40796456,5419 -188081,COc1ccc(Cl)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.57540363,2390 -188106,Nc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1,0,0.4921276,3684 -188113,N#Cc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.092660934,21549 -188115,Cc1ccccc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.10711298,20672 -188134,O=C(CCc1c[nH]c2ccccc12)N1CCCC1,0,0.12550482,19398 -188153,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1C,0,0.097781904,21261 -188159,CCOc1ccc(OCCNCc2ccc(OC(C)C(=O)N(C)C)c(OCC)c2)cc1,0,0.38950837,5889 -188163,COc1cccc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)c1,0,0.5815959,2302 -188175,O=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1,1,0.9105514,88 -188180,CC1CN(CC(O)COc2ccc(C#N)cc2)CCN1CC(O)COc1ccc(C#N)cc1,0,0.41963097,5152 -188191,COc1ccc(CNC(=O)C(C)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16740908,16328 -188197,CN(CCO)c1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.37995717,6143 -188210,Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccccc2)n1,0,0.07067763,22649 -188239,CCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1O,1,0.7973291,459 -188244,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1,0,0.17523724,15754 -188253,NS(=O)(=O)c1ccc(CCNCC(=O)NCc2ccccc2Cl)cc1,0,0.14490338,17954 -188256,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1,0,0.09947716,21139 -188266,CCOC(=O)c1ccccc1NC(=O)c1ccc2nc[nH]c2c1,0,0.32071516,8044 -188282,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.13942957,18388 -188289,N#Cc1ccc(C(=O)Nc2ccncc2)cc1,0,0.07845224,22314 -188290,COc1ccc(CNCC(=O)Nc2cc(OC)cc(OC)c2)cc1,0,0.36372373,6614 -188292,CC(C)NC(=S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1,0,0.39645332,5718 -188321,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.21015286,13349 -188332,COc1ccccc1C(C)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.34028715,7363 -188340,N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.6844175,1237 -188351,COc1cccc(NC(=O)c2nc(SC)ncc2Cl)c1,0,0.3537424,6905 -188356,CC(C)c1ccccc1NC(=O)CNCCOc1ccccc1F,0,0.2572747,10708 -188360,NC(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.12357012,19545 -188365,Cn1ccsc1=NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.58082,2318 -188373,Cc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)[nH]c(=O)c12,1,0.8475312,269 -188383,CN(C)S(=O)(=O)c1cc(NC(=O)CNCc2ccccc2)ccc1Cl,0,0.2264995,12331 -188386,COc1ccccc1CNC(=O)CN1C(=O)c2cccc(N)c2C1=O,0,0.22805457,12237 -188411,COc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.4757438,3985 -188416,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(C)(C)O2,0,0.22573829,12385 -188422,O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.16510567,16482 -188427,Cc1ccc(S(=O)(=O)Nc2nc3ccc(N)cc3s2)cc1,0,0.67011803,1367 -188448,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10029819,21076 -188463,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1,0,0.14029,18325 -188481,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1F,0,0.21215099,13224 -188484,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.06219948,22921 -188490,Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,0,0.10684516,20688 -188531,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(F)cc1,0,0.12369896,19529 -188533,CCOc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2C,0,0.35210946,6964 -188557,COCCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.072486706,22568 -188561,COCCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.06374593,22878 -188599,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0,0.16155171,16750 -188613,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,0,0.34653136,7151 -188629,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0,0.18089896,15327 -188632,CCCN[C@H]1CCc2nc(N)sc2C1,0,0.1932989,14439 -188640,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.23859769,11668 -188646,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)c1,0,0.19452325,14348 -188654,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1,0,0.18966772,14681 -188658,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1,0,0.22969544,12148 -188660,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1,0,0.21634907,12963 -188733,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2ccccn2)N[C@H]1c1cccc(F)c1,0,0.38701904,5950 -188743,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1,0,0.2544685,10843 -188746,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.3254938,7868 -188781,COC(=O)CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.08108912,22174 -188790,c1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccccc6)nn5)O4)O3)nn2)cc1,0,0.2766641,9820 -188805,CCCCC[C@H]1CN(CCCC)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.17802526,15540 -188825,CCCCCCc1ccc(N2C[C@H](C)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.19705456,14190 -188830,OCCCc1cn(CC2CCCCC2)nn1,0,0.20195395,13904 -188836,CCCCCc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1,0,0.7322577,831 -188839,CCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.38566977,5980 -188851,Cc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1,0,0.36410892,6602 -188878,O=S1(=O)CCOCCCN1Cc1ccccc1F,0,0.084132165,22004 -188888,CCCn1c(C(C)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.8258432,342 -188890,Nc1c(Cl)cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl,0,0.621462,1826 -188898,CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.6186113,1864 -188904,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(C)o3)cc2)c1,0,0.6606384,1455 -188906,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)c1,0,0.6945179,1156 -188915,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CCC(C)CC3C2=O)c1,0,0.2284174,12218 -188918,O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.771962,581 -188948,COc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1OC,0,0.20823728,13471 -188960,CC1CCCCC1N(C)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.09537134,21405 -188964,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(Cc2ccccc2)C(C)C)o1,0,0.19402143,14383 -188986,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.20381446,13767 -188992,O=C(NCC1CCCO1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.14409563,18009 -188993,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCCn2ccnc2)n1,0,0.17825957,15532 -188999,C=CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2,0,0.19711035,14186 -189002,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)c(OC)c1,0,0.39846823,5659 -189025,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.35386553,6899 -189028,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)ccc21,0,0.215031,13041 -189029,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCC1,0,0.10731878,20663 -189031,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(Cl)cc3F)ccc21,0,0.32058284,8055 -189071,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.04398078,23304 -189084,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1,0,0.05416364,23130 -189102,COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.27243593,10027 -189136,Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1,0,0.362117,6665 -189148,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22521074,12419 -189159,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1,0,0.14368343,18041 -189173,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.21112667,13293 -189210,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.082857236,22077 -189220,CCOCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19504476,14316 -189226,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3OC)ccc21,0,0.08647279,21889 -189231,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc21,0,0.14197351,18187 -189247,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.16004421,16864 -189253,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.6674324,1392 -189258,CC(NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12850258,19204 -189278,Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.16056557,16831 -189297,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.16852163,16234 -189305,COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.5367188,2967 -189335,Cc1ccc(CNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1,0,0.21272565,13189 -189336,COc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)S(=O)(=O)c2c(C)noc2C)cc1,0,0.20037316,13997 -189346,CC1CCCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1,0,0.14435966,17991 -189356,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccco1,0,0.13622507,18627 -189366,C=CCn1cc(C(=O)NCCN(CC)CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.18375988,15117 -189384,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.34688732,7139 -189387,COc1ccc(-c2nc(CS(=O)CC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1OC,0,0.2784671,9729 -189390,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.116143525,20086 -189397,COc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.12974265,19096 -189431,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.09693367,21314 -189440,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.20074317,13971 -189448,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1OC,0,0.06702446,22782 -189454,COc1ccccc1CNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.19200282,14532 -189482,COc1ccc(C2N(C(=O)C(F)(F)F)C(C)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.31227994,8333 -189493,CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O,0,0.77498686,567 -189498,O=C(N/N=C/c1ccccc1)c1ccc(N2CCCC2=O)cc1,0,0.29522678,9006 -189515,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CCCC1,0,0.113224775,20294 -189522,COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.046010666,23270 -189529,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)NC1CCCC1,0,0.10468896,20813 -189535,COc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)c1,0,0.23033866,12103 -189536,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1OC,0,0.13700351,18576 -189541,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1,0,0.18248282,15212 -189557,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3Cl)c(C)o2)c1,0,0.31750384,8154 -189559,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc(F)cc2)c(C)o1,0,0.2779526,9752 -189560,Cc1ccccc1CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc21,0,0.5533314,2733 -189562,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)c1,0,0.11339929,20279 -189564,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1cccc(F)c1,0,0.34445348,7220 -189574,O=C(N/C(=C\c1cccnc1)C(=O)N1CCC(O)CC1)c1ccccc1,0,0.043868914,23306 -189575,CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.23160912,12027 -189579,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.23676167,11765 -189605,Cc1c(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.20090888,13960 -189628,CC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.15101197,17502 -189634,CC(Oc1ccccc1Cl)C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.12117875,19721 -189659,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC1CCCC1,0,0.11516255,20153 -189665,CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.080240384,22225 -189674,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.08912383,21749 -189677,Cc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.27423292,9949 -189689,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O,0,0.6821989,1256 -189693,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O,0,0.5253737,3129 -189694,COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1,0,0.19268887,14488 -189695,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)c1,0,0.07031725,22667 -189701,Cc1cccc2c1-c1sc(C(=O)NCCCN3CCCC(C)C3)cc1CO2,1,0.7008884,1094 -189710,Cc1cccn2c(=O)c(C(=O)NC3CCCCC3)c(O)nc12,0,0.30339172,8664 -189714,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC(C)c5ccccc5)CC4)cc3c(C(=O)O)c2C1,0,0.27057844,10104 -189723,CCC1CCCCN1CCCNC(=O)c1c(O)nc2ccccn2c1=O,0,0.19472684,14335 -189747,COc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1OC(=O)c1ccccc1,0,0.35567388,6844 -189754,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccccc1,0,0.17065996,16076 -189794,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1Cl,0,0.12384744,19514 -189805,CC(NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.18099017,15321 -189807,Cc1ccccc1Cn1cc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cn1,0,0.36855567,6474 -189822,Cc1onc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-],0,0.1455501,17897 -189823,CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccco4)cc3)nc2s1,0,0.23761941,11718 -189836,Cc1ccc(NC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1C,0,0.24131179,11535 -189842,Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.095671244,21379 -189853,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.18348834,15137 -189857,COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]n2)cc1,0,0.26775876,10218 -189859,CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.0917361,21596 -189878,Cc1cccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.08328828,22054 -189915,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1C,0,0.14144553,18234 -189918,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc21,0,0.12673485,19330 -189926,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.24130094,11537 -189938,CN1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.4169876,5212 -189941,COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)NCc4cc(OC)ccc4OC)CC3)c2)c1,0,0.31230992,8330 -189943,Cc1cccc(C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.029665574,23402 -189948,Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1,0,0.15866172,16953 -189950,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc21,0,0.18241647,15218 -189955,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.16387959,16576 -189956,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(OC)c1,0,0.22757874,12268 -189961,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1,0,0.38613498,5971 -189969,COc1ccccc1N1CCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)CC1,0,0.77876693,556 -189970,CCCN(CCC)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.15396845,17290 -189999,COc1cccc(NC(=O)c2ccc3c(c2)N(C)CCS3)c1,0,0.23244755,11976 -190021,CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1,0,0.12142919,19707 -190032,O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12768543,19260 -190046,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1,0,0.08609477,21909 -190075,CCN1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.15589906,17157 -190099,CC1CCCCN1C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.069644555,22686 -190105,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.1539757,17289 -190114,Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.24277751,11443 -190119,COc1ccccc1N1CCN(C(=O)C(CC(C)C)NC(=O)C2CCCCC2)CC1,0,0.1737437,15862 -190121,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.11832621,19924 -190133,CC1CC(C)CN(CCCNC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.09112772,21631 -190135,CCOC(=O)C1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.041514125,23337 -190138,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4OC)ccc3c2=O)c(OC)c1,0,0.41979107,5144 -190152,CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.38933787,5894 -190157,COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.21624547,12968 -190174,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.06523297,22834 -190207,CCOc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.14998867,17577 -190212,O=C(CSc1nccn(-c2cccc(F)c2)c1=O)Nc1ccc(Cl)cc1F,0,0.2446373,11342 -190215,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(C)c1,0,0.31495267,8232 -190218,COc1cc(NC(=O)CCn2c(=O)oc3ccccc32)cc(OC)c1OC,0,0.20469314,13705 -190219,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1OC,0,0.1706289,16078 -190223,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)c(OC)c1,0,0.041808434,23334 -190225,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1Cl,0,0.13168831,18957 -190234,CCOC(=O)C1CCCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)C1,0,0.11916936,19854 -190235,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3c2=O)cc1OC,0,0.19574723,14269 -190241,CCc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.13736844,18546 -190245,CC(C)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.10954811,20526 -190251,Cc1ccc2c(c1)N(C(C)C(=O)N1CCC3(CC1)OCCO3)C(=O)CO2,0,0.1102692,20477 -190253,CC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1,0,0.11856709,19898 -190258,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12,0,0.14715743,17780 -190264,CC1CC(C)CN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1,0,0.32593888,7848 -190271,O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.27838618,9731 -190273,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCC(C)CC2)C4C(=O)NC2CCCCC2)c1,0,0.2634099,10430 -190291,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCOCC1,0,0.25075272,11024 -190298,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.20535144,13667 -190300,Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.24318346,11425 -190324,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.15464742,17242 -190325,COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.18188058,15266 -190327,CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1,0,0.15326911,17337 -190329,O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.19204521,14530 -190338,O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.2224696,12564 -190339,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1,0,0.20446016,13718 -190349,CC1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.28105783,9636 -190356,O=C(Nc1cccc(Cl)c1)c1cc(-c2ccco2)on1,0,0.5151522,3306 -190361,CC1CCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.43787226,4758 -190363,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccco2)on1,0,0.5447977,2859 -190365,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.35484782,6872 -190382,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.1202999,19779 -190384,Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.1554224,17188 -190385,CCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.08071925,22195 -190393,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1,0,0.120209455,19787 -190396,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(c2ccccc2)CC1,0,0.6147867,1907 -190428,CCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c1,0,0.2934668,9086 -190442,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O,0,0.104275614,20842 -190446,Cc1cc(C(=O)N/N=C/c2ccncc2)n[nH]1,0,0.15908292,16923 -190449,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.14617655,17859 -190454,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br,1,0.5828443,2278 -190456,CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc(F)cc1,0,0.6456461,1590 -190462,CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1,0,0.42453396,5033 -190470,C/C(=N\NC(=O)CNC(=O)c1ccccc1Br)c1ccco1,0,0.16332173,16624 -190476,O=C(NN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1cccc(Cl)c1,0,0.28498915,9455 -190506,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)OCO2,0,0.1183095,19925 -190511,COc1ccccc1C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.39889035,5649 -190514,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OC)c(Br)c3)s2)cc1,0,0.7358272,802 -190525,O=C(N/N=C/c1ccc[nH]1)c1cc2ccccc2cc1O,0,0.5502212,2776 -190549,COc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.7210343,924 -190559,Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.2303499,12099 -190571,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.49064228,3714 -190584,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C,0,0.18990557,14658 -190603,COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)c1,0,0.40126404,5588 -190604,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.26190397,10501 -190607,O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)on1,0,0.2852127,9446 -190614,CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2CC1C,0,0.14274922,18118 -190624,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)on2)CC1,0,0.5105009,3367 -190627,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(O)cc2)on1,0,0.5600936,2629 -190647,COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.1149013,20171 -190665,O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(c2cccc(Cl)c2)CC1,0,0.66368794,1425 -190679,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCOCC1,0,0.087308235,21847 -190692,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)c(OC)c1,0,0.44205794,4670 -190702,Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.19273125,14483 -190710,CCCCn1c(-c2ccc(F)c(F)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.694382,1159 -190730,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c1,0,0.35521472,6856 -190749,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(OC)cc2)cc1,0,0.31605244,8196 -190754,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCC3)c2=N)cc1,0,0.7842673,524 -190758,CCNc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)oc2ccccc12,0,0.6590165,1467 -190768,CNc1c(NS(=O)(=O)c2cc(NC(C)=O)ccc2C)c(=O)oc2ccccc12,0,0.40195683,5569 -190812,O=C(NNC(=O)c1ccccc1F)c1ccco1,0,0.1761057,15698 -190823,Cc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-],0,0.17460425,15798 -190826,CCOC(=O)C1CCC/C1=N\NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1,0,0.16335164,16622 -190835,O=C(O)CCCn1cc(NC(=O)COc2ccccc2F)cn1,0,0.07079951,22641 -190854,CCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12,0,0.7616707,639 -190859,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccccc1Cl,0,0.29938036,8837 -190870,CCN(CC)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1,0,0.73950255,774 -190873,COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(OC)c1OC,0,0.70882463,1029 -190880,CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC)cc1OCC,0,0.36107677,6700 -190881,COc1cccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1,0,0.27386457,9967 -190884,CCCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccccc21,0,0.67746013,1299 -190885,CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(Br)cc21,0,0.48107114,3881 -190893,O=C(NNS(=O)(=O)c1ccccc1)C1CCCCC1,0,0.09501976,21429 -190902,Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.27126172,10084 -190916,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.28987288,9231 -190956,COc1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1OC,0,0.32832864,7773 -190968,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CN1CCCCCC1,0,0.3955154,5742 -190973,CCOc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1,0,0.7450669,736 -190977,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.38301834,6044 -190986,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(Oc3ccccc3Cl)nc12,0,0.61771196,1877 -191003,O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.2757658,9869 -191008,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2cc1OC,0,0.1046457,20815 -191020,CC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCC(C)CC3)ccc21,0,0.26273486,10465 -191022,Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1,0,0.3732746,6343 -191023,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.044519145,23300 -191026,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccccc1F,0,0.042658404,23319 -191027,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NC1CCCC1,0,0.045263767,23287 -191035,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21,0,0.3081358,8462 -191052,CCCCn1c(-c2ccc(C#N)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.60041,2070 -191059,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.29145133,9166 -191082,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1,0,0.0857403,21922 -191104,CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCCC3)cc21,0,0.8124512,397 -191108,COc1ccc(-c2noc(CCC(=O)NC3CC3)n2)cc1,0,0.10190268,20976 -191130,CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2nc1CC,0,0.45491928,4415 -191134,CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)C1,0,0.5761352,2380 -191137,CCOc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1,0,0.4844047,3827 -191141,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,0,0.38755164,5936 -191148,COc1ccccc1-n1c(C)nc2cc(C(=O)NCC3CCCO3)ccc21,0,0.28667226,9372 -191152,COc1ccc(N2CCN(C(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1,0,0.082285985,22106 -191157,COc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,0,0.65169793,1540 -191159,CC(NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.28783566,9324 -191178,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n(C)c1C,0,0.19059792,14618 -191180,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1,0,0.22926685,12173 -191182,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2F)c(C)n(C)c1C,0,0.29468873,9023 -191185,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1,0,0.22992286,12129 -191188,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1cccc(Cl)c1,0,0.43039417,4915 -191189,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.24022883,11598 -191190,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.30375972,8645 -191193,O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O)NCc1ccc(F)cc1,0,0.1774902,15577 -191207,CCOC(=O)c1cc(S(=O)(=O)NCc2ccco2)cn1C,0,0.2322657,11986 -191221,Cc1nn(Cc2noc(C(=O)NC3CCC(C)CC3)n2)c(C)c1Br,0,0.19524935,14304 -191223,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.16072638,16815 -191240,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCN(Cc2ccccc2)CC1,0,0.2504219,11047 -191241,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.23475459,11868 -191265,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(C)c2)c(C)n(C)c1C,0,0.27010524,10125 -191268,CCOCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C)ccc2c1=O,0,0.24292521,11437 -191286,CN(C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)C1CCCCC1,0,0.1002495,21080 -191288,COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.14615528,17861 -191296,COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5)c(=O)c4c3C)CC2)cc1,0,0.13830505,18465 -191313,Cc1cc2c(=O)n(CC(=O)NCC(=O)Nc3ccc(C(C)C)cc3)cnc2s1,0,0.14334759,18072 -191320,CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O,0,0.37280312,6362 -191341,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1,0,0.19281799,14473 -191355,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccc(C)cc2)c(C)n(C)c1C,0,0.23266008,11968 -191356,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2OC)c(C)n(C)c1C,0,0.2403865,11590 -191375,COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O,0,0.24266756,11449 -191385,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3c2C)cc(OC)c1OC,0,0.093348175,21516 -191394,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3c(C)cc(Br)cc3C)sc2n1,0,0.82115877,361 -191402,Cc1c(C(=O)Nc2ccccc2F)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.21250714,13197 -191416,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1,0,0.44584882,4606 -191417,CC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c2ccccc2O1,0,0.39585692,5738 -191425,O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)C1,0,0.057343844,23058 -191439,Cc1cccc(N2CCN(C(=O)c3cccc(N4CCCC4=O)c3)C(C)C2)c1,1,0.22935395,12166 -191450,CN(C(=O)c1cccs1)C1(C)CCS(=O)(=O)C1,0,0.100262105,21079 -191477,COc1ccc(OC)c(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1,0,0.17243233,15959 -191492,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,0,0.39784977,5682 -191495,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C,0,0.14349097,18057 -191504,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.22376782,12497 -191516,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCN1CCOCC1,0,0.10432927,20838 -191517,O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.19073902,14610 -191518,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CC1,0,0.2467652,11239 -191530,O=C(NCc1ccccc1)NC(=O)c1ccc(Cl)cc1,0,0.29896516,8858 -191559,CC1CCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.21120597,13287 -191562,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)cc1,0,0.3090084,8430 -191574,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(O)c(O)c1,0,0.2132794,13154 -191578,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)cc1)CCO2,0,0.51413256,3319 -191635,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC(C)c3ccccc3)o2)c1,0,0.25492877,10817 -191641,Cc1ccc(CCN2CC(C(=O)NCCCN3CCC(C)CC3)CC2=O)cc1,0,0.12394322,19506 -191642,CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.04602758,23269 -191663,CCC1CCCCN1C(=O)NC(=O)c1ccccc1,0,0.1771293,15610 -191664,COc1ccc(OC)c(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.14944285,17623 -191675,CCC(C(=O)NCCC1=CCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.12542045,19407 -191738,COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c1,0,0.08005556,22237 -191741,CCc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.1489758,17654 -191763,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1=O,0,0.1607269,16814 -191766,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1F,0,0.3983008,5668 -191768,COc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.58893824,2192 -191777,COc1cccc(NC(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.288438,9297 -191795,COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.13700199,18577 -191796,Cc1nn(CC(=O)N2CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07110372,22632 -191801,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCC(C)C2)C(=O)CS3)CC1,0,0.1130843,20306 -191802,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)C1,0,0.11825651,19930 -191805,CCCN1CCN(CCCNC(=O)CN2C(=O)C(CC)Oc3ccccc32)CC1,0,0.10218415,20960 -191807,CCOCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.063886166,22871 -191825,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1,0,0.1844266,15059 -191835,COc1cc(C(=O)NCCC(=O)NC2CCC(C)CC2)cc(OC)c1OC,0,0.06502357,22840 -191844,CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(C)cc3)ccc2c1=O,0,0.34270436,7279 -191853,COc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17573425,15717 -191873,COc1ccccc1NC(=O)c1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.20678714,13574 -191876,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccccn23)cc1,0,0.4894368,3748 -191893,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.20328355,13806 -191896,CCc1ccc(OCCNC(=O)c2ccco2)cc1,0,0.27718842,9794 -191905,CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.16469745,16520 -191953,COc1ccccc1CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.057858143,23044 -191957,COc1ccc(OC)c(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.14982054,17590 -191967,CN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(Cl)c1,0,0.66998065,1369 -191970,O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1F,0,0.15615663,17135 -191986,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2Cl)CC1,0,0.3114249,8363 -191989,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccco1,0,0.18398589,15101 -191997,Cn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.11305587,20308 -192005,CC1CCC(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.066495985,22807 -192009,Cc1ccc(CCNC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.09818757,21233 -192019,Cc1ccc(NC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.1674481,16325 -192023,COc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c(OC)c1,0,0.040952135,23340 -192033,O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.6668307,1399 -192036,O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.2998552,8815 -192038,COc1ccccc1N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.55322295,2734 -192044,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1,0,0.33371058,7575 -192045,COc1ccc(NC(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)c(OC)c1,0,0.1602885,16851 -192072,Cc1ccccc1COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.14336593,18069 -192111,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.20289336,13844 -192133,COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.11220251,20367 -192142,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.34930035,7052 -192144,CC(C)c1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15947852,16898 -192149,COc1ccc(OC)c(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.30384746,8641 -192156,COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(C)=O,0,0.25595155,10761 -192185,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.39342186,5778 -192188,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3cccc(C)c3C)cc2)nc(C)n1,0,0.4737238,4023 -192202,Cc1nc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)sc1C,0,0.222372,12571 -192205,Cc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1,0,0.08927527,21739 -192208,CN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1,0,0.6174527,1880 -192219,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,0,0.946489,27 -192237,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.08395249,22014 -192250,COc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.21247633,13200 -192265,Cc1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccc(Cl)cc2)c1,0,0.121531986,19700 -192272,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.23143803,12037 -192301,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.17150338,16006 -192317,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.13402878,18783 -192325,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1F,0,0.1897386,14676 -192336,CCc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.20804654,13486 -192350,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.14539054,17923 -192360,O=C(NNC(=S)NCc1ccccc1)c1cccnc1,0,0.12115157,19723 -192364,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.123730585,19523 -192381,O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCC2(CC1)OCCO2,0,0.3820584,6069 -192398,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCCC1,0,0.091572925,21605 -192431,N#CC(Br)Br,0,0.2636552,10418 -192442,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.27570212,9873 -192445,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.27570212,9874 -192449,Cc1cccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@]3(C)C2=O)c1,0,0.5895091,2177 -192462,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.2740641,9958 -192477,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.17002378,16124 -192478,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.2517073,10977 -192481,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.2826453,9563 -192488,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)cc1,0,0.4936888,3658 -192506,O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2cccc(F)c2F)C1,0,0.2106714,13322 -192509,CSc1ccccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.18755814,14831 -192511,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1,0,0.061054267,22955 -192513,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccccc1,0,0.09525278,21411 -192539,CSc1ccc(C(=O)C2CCCN(C(=O)c3nonc3C)C2)cc1,0,0.1517096,17444 -192544,COc1ccccc1CN1CC(C(=O)NCc2cc(C)on2)CCC1=O,0,0.09121599,21627 -192545,CCCn1ncc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1C,0,0.24883972,11112 -192549,COCCOC1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.21781306,12869 -192569,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1ccc(Cl)cc1,0,0.15242618,17405 -192579,O=C(NCc1ccc(F)c(F)c1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.087691456,21830 -192583,O=C1CCC(C(=O)N2CCCCCC2)CN1CCc1ccc(Cl)cc1,0,0.09087581,21653 -192589,NC(=O)C1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.060073696,22985 -192605,COc1cccc2cc(C(=O)NCCN3CCOCC3)oc12,0,0.20377779,13771 -192616,Cc1cc(C)cc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.09078916,21658 -192617,CN(Cc1cccc(Cl)c1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.12041677,19771 -192623,C=CCCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.06065729,22969 -192635,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccncc2)cc1,0,0.14251299,18141 -192637,CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15779552,17021 -192639,COc1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c(OC)cc1C,0,0.29788798,8902 -192640,CCc1nnc(NC(=O)c2cc(C)oc2C)s1,0,0.21432306,13090 -192653,O=C(C1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.12690493,19323 -192658,Cc1cc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)cc(C)c1Cl,0,0.3524693,6949 -192661,COc1cccc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)c1,0,0.23915133,11650 -192666,C=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1,0,0.6855924,1229 -192690,COc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccc(F)cc3)C2)cc1,0,0.23840272,11679 -192700,O=S(=O)(NCC1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12,0,0.27620453,9848 -192717,Cc1ccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)cc1C,0,0.3926471,5802 -192728,CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C1CCOCC1,0,0.06889871,22717 -192731,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1F,0,0.19463263,14341 -192759,CCc1nc(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)cs1,0,0.10476384,20807 -192804,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc1F,0,0.25404638,10865 -192812,O=C(NCc1cnn(-c2ccc(F)cc2)c1)C1CCC(=O)N(C2CC2)C1,0,0.1245578,19460 -192818,CCCc1cc(C(=O)N2CCCC(Cc3ccccc3C)(C(=O)OCC)C2)no1,0,0.13573144,18657 -192828,Cc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)n1,0,0.05170702,23190 -192840,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2F)CC1,0,0.56092525,2609 -192846,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.16555232,16450 -192857,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.31844082,8124 -192873,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.23477668,11867 -192947,CCc1nn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(=O)c2cc3sccc3n12,0,0.13246673,18912 -192949,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sccc3n12,0,0.11533627,20142 -192955,COCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCOC,0,0.1741861,15832 -192968,COc1ccc(CCN2CC(C(=O)NCCc3cccc(F)c3)CCC2=O)cc1,0,0.15063013,17538 -192975,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCN(C4CCCC4)CC3)o2)c1,0,0.09742072,21285 -192979,O=C1CCC(C(=O)N2CCSCC2)CN1CCc1ccccc1,0,0.10078085,21053 -192986,COc1ccc(Cc2nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3o2)cc1OC,0,0.38055903,6121 -192998,O=C(NCc1ccc(Cl)s1)C1CCC(=O)N(CCc2ccccn2)C1,0,0.14115275,18257 -193001,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1,0,0.12283001,19603 -193003,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1,0,0.11646653,20056 -193016,CCn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cn1,0,0.15712614,17071 -193051,O=C1CCC(C(=O)N(CCO)Cc2ccccc2)CN1CC1CCCCC1,0,0.15612851,17137 -193083,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c(F)c1,0,0.047527086,23254 -193088,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1,0,0.09629543,21351 -193105,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.19115858,14587 -193125,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1,0,0.031093333,23399 -193135,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NC2CCCC2)c1,0,0.15725306,17061 -193142,COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)N2CCOCC2)cc1,0,0.07252402,22566 -193145,O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.20251384,13860 -193151,O=C(NCCc1cccnc1)c1cc(COc2ccc(F)cc2F)on1,0,0.21868685,12813 -193155,COC(C(=O)N1CCC(CCC(=O)Nc2ccccc2)CC1)c1ccccc1,0,0.14032114,18323 -193161,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.23479061,11862 -193162,CCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1,0,0.4670967,4159 -193167,CCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12,0,0.33186024,7647 -193174,CC(C)Cc1ccc(CN2CCCC(NC(=O)c3nn(C)c(=O)c4ccccc34)C2)cc1,1,0.31106853,8377 -193191,CN(C(=O)CCCN1CCCC1=O)C1CCCN(Cc2ccccc2F)C1,0,0.072645314,22562 -193198,COc1ccccc1CN1CC(C(=O)NCc2ccc(SC)cc2)CCC1=O,0,0.16327994,16626 -193208,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(C)Cc2ccccc2F)CC1,0,0.25127763,11002 -193209,CC(=O)Nc1cccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1,0,0.4582935,4338 -193216,O=C(c1ccc2nccnc2c1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.16962196,16157 -193217,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.08923862,21742 -193234,COc1cccc(OCc2cc(C(=O)N(C)CCOc3ccc(C)cc3)no2)c1,0,0.27056578,10105 -193251,CCc1cc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)on1,0,0.091579765,21604 -193256,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(C2CCCCCC2)C1,0,0.09672802,21332 -193265,COCc1ccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)o1,0,0.36840472,6481 -193275,CC1(C)CC(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC(C)(C)C1,0,0.10829968,20602 -193284,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCCO3)C2)cc1,0,0.11627766,20073 -193294,Cc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1C,0,0.16477884,16508 -193296,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCCc3ccccc3)C2)cc1,0,0.13462146,18741 -193313,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(C/C=C/c2ccccc2)CC1,0,0.2996317,8825 -193344,COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C)no3)no2)c(Cl)c1,0,0.5095442,3381 -193368,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1,0,0.08014053,22232 -193373,CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c(C)n1,0,0.302798,8688 -193386,COc1ccc(NC2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1,0,0.22515985,12424 -193391,CCC(O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.21654241,12950 -193413,CC(=O)N1CCC(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)CC1,0,0.090183035,21698 -193425,COc1ccc(C(=O)N(C)C(C)c2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.15734123,17054 -193437,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)cc12,0,0.6161455,1891 -193438,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCOCC3)ccc21,0,0.30687076,8522 -193439,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(C)c1,0,0.24203925,11482 -193459,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(F)cc1,1,0.41785634,5194 -193468,COc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCOCC4)c(C)n(C)c3C)CC2)cc1,0,0.12452521,19463 -193478,COCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1,0,0.26974916,10138 -193484,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c(Cl)c1,0,0.30479422,8597 -193493,CCCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.15430859,17266 -193500,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCC3)ccc21,0,0.40526482,5486 -193519,CCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1,0,0.1479916,17724 -193527,COc1ccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)cc1,0,0.40318352,5540 -193639,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c[nH]1,0,0.16542298,16458 -193658,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCCc2ccccc2)c(C)n1C,0,0.1328513,18890 -193663,CCN(c1cccc(C)c1)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.48802578,3772 -193668,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1C,0,0.18450856,15049 -193677,COc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1,0,0.1782168,15535 -193704,COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1,0,0.48654535,3794 -193706,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.26328316,10435 -193708,COc1ccccc1C(CC(=O)O)NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)O2,0,0.1270565,19303 -193716,CCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.13033018,19055 -193724,Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c(C)c1,0,0.5968764,2110 -193729,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F,0,0.05980285,22993 -193734,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.21244287,13202 -193741,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.077255204,22367 -193758,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)ccc21,0,0.22241992,12567 -193771,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)ccc21,0,0.20610447,13618 -193775,O=C(Nc1nnc2n1CCS2)c1ccc(Br)o1,0,0.13367955,18817 -193780,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)on1,0,0.47935745,3913 -193796,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)on1,0,0.34953326,7043 -193802,Cc1nn(CCC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCCCC1,0,0.12682967,19326 -193805,Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.056301787,23088 -193813,COc1cccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,0,0.17306651,15916 -193818,Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12,1,0.7894279,503 -193819,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21,0,0.12749274,19271 -193835,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.26280662,10461 -193837,COc1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1,0,0.35710445,6815 -193847,Cc1csc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)n1,0,0.15325244,17338 -193854,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.20687212,13567 -193863,COc1cccc(CCN2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3OC)CC2)c1,0,0.28653514,9381 -193898,O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1,0,0.05799507,23040 -193901,Cc1cccnc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.09556912,21387 -193903,Cn1cnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.19998632,14022 -193935,COc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.15523902,17202 -193942,CC(CNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccccc1,0,0.18636724,14910 -193951,COc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.08065579,22202 -193952,COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1,0,0.27512532,9899 -193958,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1cccc(Cl)c1,0,0.31523383,8220 -193965,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCCC1,0,0.078328475,22322 -193971,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)cc1,0,0.52852607,3086 -193972,COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C(C)C)CC2)cc1,0,0.38854927,5917 -193978,CCCCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.16149421,16755 -194000,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl,0,0.4287803,4957 -194009,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1,0,0.14736255,17761 -194012,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Cl)c1,0,0.41832736,5180 -194013,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NCC1CCN(C2CCCC2)C1,0,0.06299294,22896 -194016,COc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)c(OC)c1,0,0.19103989,14592 -194031,COc1ccccc1CNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.117345296,20003 -194035,CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c2cc(C)ccc2O1,0,0.6368138,1670 -194039,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.080682985,22201 -194052,CCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.14699869,17793 -194053,CCc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.21298377,13172 -194056,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NC1CCCCC1,0,0.11396427,20231 -194062,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1ccccc1,0,0.11817206,19938 -194081,COc1ccc(CCNC(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)cc1OC,0,0.18818368,14783 -194085,CC(=O)Nc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.13511452,18705 -194086,Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.19960356,14043 -194111,COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1,0,0.38967788,5885 -194121,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.083160385,22064 -194124,COc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.07378344,22521 -194142,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1,0,0.09268405,21546 -194144,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.057627477,23052 -194153,CCCNc1c(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(=O)oc2ccccc12,0,0.56470203,2553 -194165,CCCNc1c(NS(=O)(=O)c2ccc(C)c(C)c2)c(=O)oc2ccccc12,0,0.5803598,2323 -194178,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(Cl)c1,0,0.18326129,15159 -194181,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.21547525,13015 -194205,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccccc2F)CC1,0,0.12156918,19697 -194209,Cc1ccccc1NC(=O)CSCc1cc(=O)n2ccsc2n1,0,0.12840885,19210 -194214,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.22054079,12673 -194215,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.18778327,14814 -194218,CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1,0,0.2621816,10488 -194221,CC(=O)c1cccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1,0,0.12223565,19648 -194225,Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.2582696,10662 -194234,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(C(C)C)cc2)c(C)n1C,0,0.24418426,11370 -194235,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)NCc2ccccc2Cl)c(C)n1C,0,0.28862256,9287 -194242,COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1OC1CCN(C(C)=O)CC1,0,0.14295729,18099 -194261,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,0,0.31582883,8201 -194263,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2)CC1,0,0.12849018,19205 -194264,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.16051075,16833 -194265,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1,0,0.16243629,16693 -194271,CCC(C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,0,0.6767835,1307 -194282,COc1cccc(CN2CC(C(=O)N3CCN(C(C)C)CC3)CCC2=O)c1,0,0.074423544,22492 -194284,CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(F)cccc4c3C)CC2)CC1,0,0.17879343,15495 -194286,O=C(CCc1ccccc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.20458974,13713 -194291,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3nccn3C)cc2)CC1,0,0.035625894,23382 -194294,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCCN4CCOCC4)cc3o2)cc1,0,0.3874217,5939 -194307,COc1cccc(CN2CC(C(=O)NCCN3CCOC3=O)CCC2=O)c1,0,0.0981133,21238 -194309,CC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)O1,0,0.13736592,18547 -194310,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(N(C)C)s2)CC1,0,0.3746901,6301 -194318,CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c1,0,0.20699324,13551 -194323,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)c(C)n1,0,0.3129729,8293 -194339,Cc1ccn2cc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)nc2c1,0,0.33142143,7663 -194346,O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.09056003,21671 -194347,Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(COc2cncc(Cl)c2)on1,0,0.46927953,4114 -194358,CSCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.06822244,22744 -194363,CC(=O)c1cccc(OCc2cc(C(=O)NCCC3=CCCCC3)no2)c1,0,0.35194528,6971 -194376,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1,0,0.21920617,12769 -194381,Cc1ccc(OCc2cc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)no2)cc1C,0,0.54410577,2873 -194404,Cc1nc2ccc(C(=O)N(C)CC3CCCN(CCc4ccc(Cl)cc4)C3)cc2[nH]1,0,0.5112406,3360 -194406,CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1,0,0.1377414,18515 -194409,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1,0,0.23617359,11802 -194417,Cc1cnc(CN(C)C(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)[nH]1,0,0.058222685,23035 -194424,COC(=O)c1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,0,0.10394437,20859 -194451,C/C=C(\C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.21879013,12808 -194501,COc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.14874946,17681 -194509,COC(C(=O)Nc1ccnn1C1CCN(Cc2cccc(C)n2)CC1)c1ccccc1,0,0.14160162,18221 -194520,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCC2=O)cc1,0,0.099975325,21102 -194541,CCOc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.22098075,12645 -194549,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCCc3ccccc3)cc2s1,0,0.071927495,22592 -194558,CC(C(=O)NCCCc1ccccc1)n1cccc1C(=O)c1ccccc1,0,0.23170735,12022 -194619,Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)c(=O)c21,0,0.14737165,17759 -194622,CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc1cc(Cl)ccc1C,0,0.4513317,4489 -194634,CN(C(=O)c1cc(COc2ccc(F)cc2Cl)on1)C1CCCc2ccccc21,0,0.68231726,1255 -194637,O=C(NCCCN1CCCC1=O)c1cc(COc2ccc(F)cc2F)on1,0,0.10759913,20648 -194658,CCOc1ccc2nc(N3CCC(C(=O)NC4CCCCC4)CC3)sc2c1,0,0.37918314,6165 -194675,CC1CC(=O)N(CC(=O)Nc2ccccc2F)c2ccccc2S1(=O)=O,0,0.112474605,20348 -194678,O=C(CN1C(=O)CSc2ncccc21)Nc1ccccc1F,0,0.15086848,17515 -194690,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCCCCC1,0,0.2777493,9761 -194693,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3cnn(C)c3)cc2)CC1,0,0.043762643,23308 -194694,Cc1oc(-c2cccc(F)c2)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.22151046,12621 -194789,COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1,0,0.51734704,3263 -194808,Cc1cc(C)nc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.122093216,19656 -194815,Cc1cccc(C)c1OCc1cc(C(=O)N(Cc2nccn2C)C(C)C)no1,0,0.30589974,8561 -194816,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(C2CCC2)CC1,0,0.33248305,7628 -194847,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1cccc(OCCO)c1,0,0.3592889,6749 -194857,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3cc(C)no3)no2)cc1,0,0.3580352,6787 -194937,O=C(O)c1ccccc1NC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.097415805,21286 -194940,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.1296912,19103 -194941,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.27277708,10010 -194943,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.4467522,4597 -194948,CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.12366668,19534 -194950,COc1ccccc1NC1CCCCC1NS(=O)(=O)c1ccc(C)cc1,0,0.27032515,10115 -194971,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(F)c(C)c3)nc2n1,0,0.19513848,14313 -194979,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccc2C(C)=O)C1,0,0.15830128,16989 -194983,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2sccc2C1,0,0.56848264,2491 -194997,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C(C)c3ccon3)no2)cc1,0,0.32669973,7824 -195014,CSc1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.105659895,20752 -195017,CCc1nn(C(CC)C(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3occc3n12,0,0.114607915,20190 -195031,CCC1CCCCN1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O,0,0.33888537,7408 -195033,CCC(C(=O)NCCCN1CCN(CC)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.095204435,21413 -195038,Cn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.19040942,14630 -195066,COc1ccccc1CN1CC(C(=O)NCCC2=CCCCC2)CCC1=O,0,0.10725716,20665 -195086,Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1,0,0.43500936,4820 -195089,CCc1cccc(NC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)c1,0,0.18947853,14698 -195108,Cn1nc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O,0,0.21148294,13268 -195132,CCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cc(OC)ccc1OC,0,0.4285201,4964 -195138,CC1CCCCC1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.06253405,22907 -195139,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.24162276,11513 -195159,COc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c(OC)c1,0,0.1724717,15954 -195184,CCc1nn(C(C)C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3occc3n12,0,0.16022024,16857 -195192,Cc1cnc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)[nH]1,0,0.4040351,5517 -195196,COc1ccccc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.13395202,18793 -195200,CC1CCCCN1CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.09551292,21391 -195210,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1cccc(Cl)c1,0,0.41829255,5182 -195237,CCc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.15876435,16947 -195244,CN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26439103,10386 -195246,CCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.11161135,20403 -195254,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C,0,0.15500784,17216 -195279,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1,0,0.55559254,2699 -195289,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC(C)C3)cc21,0,0.17524827,15753 -195293,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)cc1OC,0,0.025590641,23405 -195309,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cc4C)CC3)cc21,0,0.19708568,14188 -195316,Cc1ccc(C)c(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.30624077,8549 -195321,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccccc3Cl)ccc21,0,0.15105374,17501 -195324,CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.1849592,15014 -195338,CN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.16064653,16823 -195361,COc1cccc(CNC(=O)Cn2ncn3cccc3c2=O)c1OC,0,0.10017138,21085 -195368,Cc1nn(CC(=O)N(C)Cc2ccccc2)c(=O)c2cccn12,0,0.114964835,20165 -195375,O=C(NCc1cc(C(F)(F)F)ccc1F)C1CCC(=O)N(C2CC2)C1,0,0.061983243,22927 -195384,CC(Cc1cccs1)NC(=O)CCCn1nnnc1CN1CCOCC1,0,0.10721568,20667 -195393,COc1cccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)c1,0,0.14512572,17940 -195399,COc1cccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)c1,0,0.14612119,17862 -195413,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.25395885,10871 -195423,CCc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.18125375,15296 -195430,CCC(C(=O)NCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.20403305,13752 -195452,COc1ccccc1OCC(=O)NCC1CCCN(Cc2cnn(C)c2C)C1,0,0.11820695,19933 -195463,CN(CCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1,0,0.14553545,17903 -195467,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)cn2)c(C)n(C)c1C,0,0.2935133,9081 -195484,CCOC(=O)c1c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(C)n(C)c1C,0,0.18427023,15074 -195516,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.19274557,14482 -195517,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4F)CC3)n2)cc1,0,0.40074673,5600 -195518,Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.1922067,14519 -195521,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21,0,0.24860243,11132 -195588,COc1ccc(-c2noc(N3CCC(C(=O)Nc4cc(OC)ccc4OC)CC3)n2)cc1,0,0.49100164,3701 -195592,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.18347386,15139 -195616,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccccc2)CC1,0,0.077246726,22369 -195620,COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)c(OC)c1,0,0.46941966,4112 -195638,O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,0,0.8339957,308 -195649,COc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(OC)c1,0,0.16500363,16492 -195650,Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)CC2)c1,0,0.22996876,12127 -195653,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.13384697,18797 -195658,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(Cl)cc1,0,0.16982526,16137 -195673,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccccc1,0,0.1440427,18015 -195679,CCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.25441158,10850 -195681,CCOc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.1419555,18190 -195692,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.17819847,15536 -195695,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1OC,0,0.16166602,16740 -195710,Cc1cccc(-n2ncc(C(=O)NC3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.13741964,18540 -195727,CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.1621447,16709 -195763,COc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1,0,0.45254785,4470 -195764,NC(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)cs1,0,0.2340621,11896 -195779,CN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccccc1Cl,0,0.5962651,2118 -195783,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1OC,0,0.20128347,13940 -195792,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.3338197,7573 -195825,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)cc1,0,0.31767547,8150 -195861,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3ccc(F)cc3)o2)CC1,0,0.18770833,14819 -195877,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.20522165,13672 -195894,C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.18266767,15201 -195904,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1OC,0,0.11466414,20188 -195915,O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.1565473,17112 -195917,COc1ccc(N2CCN(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.2623591,10482 -195919,COc1ccc(C(CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCC2)cc1,0,0.6209566,1831 -195926,COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)C2CCS(=O)(=O)C2)cc1OC,0,0.14290234,18103 -195948,NC(=O)C1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.05155799,23194 -195959,CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.1548636,17229 -195974,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CS(=O)c2ccc(F)cc2)o1,0,0.35147446,6986 -195991,O=C(NCCc1ccc(Cl)cc1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.47476077,4002 -195996,O=C(NC1CCCCC1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.2899561,9226 -195997,O=C(c1ccc(CS(=O)Cc2cccc(Cl)c2)o1)N1CCN(C2CCCCC2)CC1,0,0.22934397,12169 -196076,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21,0,0.24698673,11224 -196077,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(C)ccn3)cc2NC1=O,0,0.2762919,9842 -196078,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)c(OC)c1,0,0.122744635,19607 -196079,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.23013316,12120 -196105,O=C(NCCCc1ccccc1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.42648953,4995 -196119,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.22801782,12240 -196169,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.16150922,16754 -196175,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3[nH]c2=O)cc1,0,0.616895,1883 -196176,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)NCc3ccccc3Cl)cc2CC1C,0,0.1885134,14761 -196184,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCCCCC1,0,0.2525202,10930 -196187,CCOc1ccc(CNC(=O)c2cccc(NC(=O)C3=C(C)OCCS3)c2)cc1,0,0.41048384,5367 -196205,O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1=CSCCO1,0,0.33770612,7443 -196207,CN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)CC1,0,0.16523178,16474 -196211,CSc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.22518516,12421 -196218,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1Cl,0,0.22941834,12162 -196236,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cccc(C(C)=O)c3)=C2)c1,0,0.2561936,10751 -196250,COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.16673194,16380 -196256,COc1ccccc1CCNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.22185755,12599 -196280,Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1,0,0.17557088,15726 -196292,CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.10784629,20633 -196313,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4)cc3[nH]c2=O)cc1,0,0.60325307,2048 -196323,Cc1cccc(S(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.21825801,12839 -196326,CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCC(C)C3C)c2)SCCO1,0,0.31741795,8158 -196328,CCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)CC1,0,0.19499482,14319 -196352,CCC(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.13148052,18970 -196362,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.10112297,21033 -196372,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)cc1,0,0.36438444,6594 -196373,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C(C)CCCC3C)=C2)cc1,0,0.17336206,15889 -196382,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccnc1)CCO2,0,0.10703461,20678 -196393,Cn1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.27751806,9771 -196399,CN(C(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)c1cccc(Cl)c1,0,0.4288563,4954 -196403,COc1ccccc1N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)CC1,0,0.28382674,9510 -196416,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.050688256,23213 -196421,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.22519426,12420 -196426,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)cc1,0,0.2169185,12926 -196431,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1,0,0.29659712,8947 -196448,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.2543543,10851 -196468,COc1cccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)c1,0,0.09244078,21559 -196512,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.20079231,13966 -196519,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.17599845,15705 -196523,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.17430891,15817 -196525,Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(F)cc3)s2)CC1,0,0.41619176,5232 -196530,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.17091423,16051 -196533,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1cccc(F)c1,0,0.28154272,9614 -196552,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCN1CCOCC1)CC(C)O2,0,0.06680834,22789 -196555,CC1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2O1,0,0.11796804,19952 -196561,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCCCC1,0,0.07041868,22661 -196565,CCC1CCCCN1CCCNC(=O)CCC(=O)N1CC(C)Oc2ccccc21,0,0.068988,22713 -196621,O=C1CSc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2N1,0,0.3071109,8508 -196622,CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.16321863,16632 -196630,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.22490303,12433 -196646,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCc1cccc(F)c1,0,0.39008725,5878 -196673,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCC(C)CC4)C3)cc2CC1C,0,0.042875476,23316 -196692,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.24220353,11475 -196703,CCOc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc(OCC)c1OCC,0,0.28044212,9660 -196714,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1cccs1,0,0.18181339,15267 -196719,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.07057059,22651 -196760,Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.29293698,9106 -196767,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCc2ccccc21,0,0.25953463,10601 -196769,CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O,0,0.37710613,6235 -196786,CCOC(=O)c1cc(S(=O)(=O)NC2CCC(C)CC2)cn1C,0,0.11036844,20472 -196792,COC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC2C)cn1C,0,0.27464357,9927 -196794,CCOC(=O)c1cc(S(=O)(=O)N2CC(C)CC(C)C2)cn1C,0,0.22658554,12325 -196808,COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OC,0,0.16504903,16488 -196809,Cc1cc2c(cc1S(=O)(=O)NC1CCCCC1C)OCC(=O)N2,0,0.21324128,13157 -196812,Cc1cccc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)c1,0,0.45978183,4309 -196821,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)cc2CC1C,0,0.24380305,11389 -196824,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1C,0,0.29563636,8988 -196825,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.08307831,22068 -196832,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.14927992,17638 -196854,O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1,0,0.1949827,14321 -196855,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Cl,0,0.21799536,12853 -196873,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.17061315,16081 -196880,Cc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)ccc1Br,0,0.20784327,13500 -196890,CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.18357989,15131 -196894,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.22258677,12554 -196905,O=C(Nc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.3563659,6830 -196928,CCc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.28875458,9281 -196932,CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C,0,0.1740165,15843 -196934,CC(=O)c1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.22156484,12618 -196939,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2,0,0.45523193,4409 -196945,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1,0,0.23418765,11887 -196947,CC1CC(C)CN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.33408043,7564 -196963,COc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.30366242,8649 -196968,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c(C)c1,0,0.12907818,19160 -196975,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)ccc21,0,0.239891,11617 -196993,CN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.105397336,20765 -196997,COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c[nH]1,0,0.1586564,16954 -196998,COC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1,0,0.11817346,19937 -197023,Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2cccc(F)c2)c1,0,0.11128949,20417 -197029,CSc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1,1,0.24462551,11343 -197031,CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,0,0.15884009,16940 -197037,Cc1ccccc1C(=O)Nc1c(C(=O)N2CCN(C)CC2)cnn1-c1ccccc1,0,0.30159086,8742 -197052,COCC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1,0,0.08489939,21971 -197065,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.23744637,11728 -197066,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCOCC2)cc1,0,0.19529486,14299 -197070,COc1ccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccco2)cc1,0,0.29634374,8957 -197108,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.22875638,12197 -197126,CCc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C,0,0.14253575,18137 -197127,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.34780473,7105 -197129,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCC1,0,0.052477404,23172 -197130,CN(Cc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.09618507,21354 -197131,CSc1ccccc1OCc1cc(C(=O)NCCn2nc(C)cc2C)no1,0,0.30430058,8623 -197132,O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.13317679,18863 -197150,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1,0,0.59686315,2111 -197157,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.11110374,20435 -197159,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.16377427,16584 -197165,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.3197305,8077 -197173,COc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC,0,0.4951988,3632 -197193,COc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.08458538,21985 -197196,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1c1ccccc1,0,0.43626106,4798 -197234,COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc(-c3ccccc3)cc2)c1,0,0.49910122,3561 -197241,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C,0,0.15551484,17183 -197245,O=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,1,0.6907049,1180 -197250,Cc1ccc(OCC(=O)NNC(=O)c2ccco2)c(C)c1,0,0.15850075,16969 -197254,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)CC1,0,0.08120045,22169 -197266,Cc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.18800542,14798 -197267,CN(c1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.16209835,16714 -197283,CC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c1C,0,0.32692194,7816 -197284,O=C(Nc1cccc(NC(=O)C2CCCO2)c1)C1CCCO1,0,0.21474342,13065 -197291,O=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1,0,0.13397925,18791 -197306,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccco4)CC3)ccc2N1C(=O)C1CCC1,0,0.11806695,19945 -197318,Cc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.5674636,2509 -197331,Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1[N+](=O)[O-],0,0.1992337,14060 -197335,Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCCCCC2)cc1,0,0.076738864,22387 -197345,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.098982684,21169 -197356,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(C)c(C)cc2C)CC1,0,0.3156308,8207 -197369,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2cccc(C)c2)cc1,0,0.12524681,19418 -197392,CC1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.21499074,13046 -197393,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.08791126,21821 -197412,CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.22037166,12685 -197422,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3cccs3)cc2)n1,0,0.048162274,23245 -197434,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.18229315,15226 -197441,CC(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.07033664,22665 -197452,CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.31995788,8070 -197470,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.051063858,23207 -197482,CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1,0,0.11630976,20071 -197492,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc(Br)c2)cc1,0,0.2164183,12958 -197506,COc1ccc(CNS(=O)(=O)c2ccc(-c3cc(C)no3)cc2)cc1,0,0.42745623,4979 -197507,O=S(=O)(Nc1cccc(Cl)c1)c1ccc(-n2cccn2)cc1,0,0.37321663,6346 -197516,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N(C)C)C3)cc2)CC1,0,0.044879932,23296 -197529,CC(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.23931262,11642 -197544,Cc1ccc2c(c1)N(CC(=O)NC1CCCC(C)C1C)C(=O)c1cccnc1O2,0,0.19626538,14241 -197577,COc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.29806682,8892 -197591,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,0,0.15700977,17082 -197604,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.26756853,10225 -197634,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2CC1C,0,0.19194734,14535 -197635,CCC(C)NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.10439803,20831 -197650,O=C(NC(=S)N1CCCCCC1)c1ccccc1,0,0.18930086,14711 -197657,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.12048118,19763 -197663,CC1Cc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc2N1C(=O)C1CC1,0,0.11199203,20381 -197684,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1OCC,0,0.06132522,22947 -197691,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12,0,0.14891934,17659 -197693,CC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)CC1,0,0.050344903,23217 -197698,CC1CCN(c2ccc3nnc(CCC(=O)Nc4cccc(F)c4)n3n2)CC1,0,0.07202284,22585 -197702,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1,0,0.24069826,11570 -197706,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4C)CC3)cc2CC1C,0,0.13010107,19073 -197714,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ncccc5C)n4n3)CC2)c1,0,0.12367032,19533 -197718,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.08993732,21708 -197720,COc1ccccc1OCC(=O)NCC1CCCN(C(=O)c2ccccc2SC)C1,0,0.10008591,21092 -197726,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.110642605,20456 -197737,CC1CCN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.0793763,22268 -197740,CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.39531475,5746 -197744,CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.4227731,5082 -197764,O=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCc1ccco1,0,0.051111348,23206 -197765,Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCCCC5)nn34)CC2)c1,0,0.122838706,19601 -197773,CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.1364096,18614 -197783,Cc1cccc(N(C)C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.2031354,13818 -197791,CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1,0,0.27658933,9824 -197794,CCn1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1,0,0.16398561,16569 -197800,O=C(c1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.13651508,18607 -197803,Cn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cn1,0,0.16977018,16142 -197804,CSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.28334653,9526 -197805,O=C1CCC(C(=O)N2CCC(O)(c3ccccc3)CC2)CN1CCc1ccccc1,0,0.12907176,19161 -197816,COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1OC,0,0.12795073,19244 -197837,Cc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)o1,0,0.44218263,4667 -197850,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccc1N1CCOCC1,0,0.5166713,3280 -197873,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCC1,0,0.0948561,21437 -197880,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c(OC)c1,0,0.17113884,16033 -197885,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1)c1ccc(Br)cc1,0,0.5746024,2401 -197912,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1Cl,0,0.24551468,11295 -197913,CC1CCN(C(=O)NC(=O)c2ccccc2)CC1,0,0.0848515,21974 -197925,O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccccn1,0,0.2970322,8933 -197928,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.24269767,11447 -197932,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1,0,0.60844827,1985 -197943,CC(C)c1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.230158,12118 -197944,CC(Cc1cccnc1)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.40876323,5405 -197958,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.3057248,8568 -197962,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.32600576,7844 -197965,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.3057248,8569 -197970,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.34018818,7367 -197978,CC(NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.19364998,14408 -197985,CCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1,0,0.23368473,11914 -197994,CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.15597297,17153 -198002,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)NC1CCCCC1,0,0.19516546,14310 -198004,CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1C,0,0.18562679,14961 -198011,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCOCC1,0,0.14070576,18295 -198013,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)CC1,0,0.104372196,20834 -198022,CCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.183441,15142 -198033,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1cccc(Cl)c1,0,0.13017952,19067 -198055,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(F)c(F)c1,0,0.14453712,17982 -198058,CCOc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.14732608,17766 -198062,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)cc1,0,0.18575582,14955 -198069,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC,0,0.20935091,13398 -198076,CCOc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.14464812,17973 -198088,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CCCC2)C1,0,0.11745817,19998 -198101,COc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.13005681,19077 -198115,Cc1cc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1Cl,0,0.19848126,14111 -198117,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C)cc1,0,0.089027435,21756 -198118,Cc1ccc(-c2nnc(COC(=O)c3ccc4nc(C)c(C)nc4c3)o2)cc1,0,0.6796422,1279 -198133,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccccc1O,0,0.23648982,11783 -198134,CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.20831081,13466 -198145,O=C(O)CCCn1cc(NC(=O)COc2ccc(F)cc2F)cn1,0,0.06788337,22753 -198148,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1F,0,0.16599636,16428 -198154,O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.15683573,17095 -198163,COc1cc(CO)ccc1OCC(=O)Nc1cccc2ccccc12,0,0.50491965,3456 -198193,O=C(CCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.16808592,16263 -198206,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.45075634,4505 -198225,CCOc1cc(-c2sc(Nc3ccccc3)n[n+]2C)ccc1OC,0,0.5976726,2099 -198228,COc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC,0,0.2132036,13163 -198294,COC(=O)c1ccc(OC(=O)c2cnccn2)cc1,0,0.21753941,12879 -198301,Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl,0,0.11587714,20105 -198312,Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC(C)C)c2)c(=O)n(-c2ccccc2)n1C,0,0.1447604,17966 -198317,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O,1,0.43718144,4774 -198329,COc1ccc(OC)c(S(=O)(=O)NC2CCSc3ccccc32)c1,0,0.36674717,6521 -198337,COc1ccc(C(C)=O)cc1CC(=O)NCCCn1ccnc1,0,0.100593776,21068 -198369,COc1cc(C(=O)OC2CCOC2=O)c([N+](=O)[O-])cc1OC,0,0.23760462,11719 -198378,CNC(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.25205988,10957 -198385,CNC(=O)N1CCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)CC1,0,0.31831187,8128 -198400,Cc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.31994507,8071 -198406,CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.15456535,17248 -198409,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1F,0,0.2862723,9393 -198419,O=S(=O)(Cc1ccccc1)Nc1cccc(Br)c1,0,0.30831102,8457 -198422,COc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.18044022,15366 -198452,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1,0,0.5749569,2397 -198465,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1,0,0.10238382,20948 -198479,COc1ccc(-n2c(C)nnc2SCC(=O)NC2CC2)cc1,0,0.06947767,22697 -198480,Cc1sc2nc(C(C)C)nc(SCC(=O)NC3CC3)c2c1C,0,0.43059018,4912 -198485,Cc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.18775775,14815 -198492,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccc(F)cc2)cc1,0,0.36522534,6566 -198494,Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.15040377,17548 -198510,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(OC)c1,0,0.0941873,21466 -198511,COc1cccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.13138835,18978 -198514,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.15247647,17402 -198517,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.13723621,18556 -198528,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c(C)c([N+](=O)[O-])c1,0,0.51304,3334 -198529,CN1C(N)=NC(=O)/C1=C\c1ccc(Br)cc1,0,0.56757265,2508 -198531,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1C(C)C,0,0.08876746,21776 -198533,Cc1ccccc1N(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1cccnc1,0,0.21753313,12881 -198569,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.1079971,20621 -198583,Cc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.14985919,17586 -198602,CN1CCN(C(=O)/C(=C/c2cccnc2)NC(=O)c2cccc(Br)c2)CC1,0,0.086516306,21887 -198622,CC(C)(C)c1ccc(OCC(=O)NCCN2CCOCC2)cc1,0,0.13456945,18748 -198634,COc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,0,0.18034688,15375 -198640,Cc1ccccc1NC(=O)CSc1nc2scc(C)c2c(=O)[nH]1,0,0.3607273,6708 -198650,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1,0,0.13057777,19031 -198654,CC(C)c1ccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.12201527,19666 -198659,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.106393605,20716 -198667,Cc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1Cl,0,0.07229099,22575 -198669,COC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.11537133,20139 -198672,Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.24690932,11233 -198693,Cc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1,0,0.16473845,16515 -198720,COc1cccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)c1,0,0.47864577,3930 -198721,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.18456307,15046 -198726,COc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.5864966,2228 -198732,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.2063819,13598 -198757,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1,0,0.17324765,15895 -198764,CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.39867815,5652 -198765,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)n2)o1,0,0.11701776,20021 -198786,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.16899393,16194 -198795,COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)c1ccco1,0,0.24079151,11568 -198797,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.17691663,15635 -198808,O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(N2CCOCC2)cc1,0,0.28693923,9368 -198828,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCCC1,0,0.51822144,3249 -198835,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)c1,0,0.27673566,9811 -198841,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1,0,0.56919575,2483 -198858,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cccs1,0,0.32826328,7776 -198884,O=C(CS(=O)CC(=O)Nc1cccnc1)Nc1ccc(F)cc1,0,0.12573743,19386 -198885,O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)C2)c1,0,0.17865904,15507 -198907,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCOCC2)cc1,0,0.03525739,23384 -198920,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccncc2)c1N,0,0.34204596,7293 -198948,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1Cl,0,0.34737253,7117 -198949,CC(C)Oc1ccccc1NC(=O)CSc1nccn1C,0,0.07641164,22401 -198970,CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)cc2)SC1=S,0,0.7199749,929 -198979,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.30097407,8762 -198983,O=C(CSc1nnc(COc2ccccc2)o1)N1CCCCC1,0,0.09488191,21435 -199001,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1,0,0.53321916,3015 -199010,CC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.07978618,22251 -199017,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1,0,0.67067367,1360 -199028,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.41012684,5373 -199034,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1,0,0.10901186,20556 -199037,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)(C)C)s1,0,0.44771498,4579 -199046,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.6075661,1995 -199066,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1,0,0.098880924,21183 -199077,Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.13531484,18693 -199078,O=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.194168,14372 -199080,CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.122316554,19640 -199089,Cc1cccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)c1,0,0.12728001,19288 -199100,CC(=O)c1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1,0,0.47677565,3967 -199102,O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccc2c(c1)OCO2,0,0.20297183,13836 -199138,COc1ccc2c(Cl)c(C(=O)N/N=C/c3cccnc3)sc2c1,0,0.7469965,725 -199139,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O,0,0.28299978,9543 -199141,Cc1ccc(S(=O)(=O)NNC(=S)NCC2CCCO2)cc1,0,0.18527542,14991 -199150,Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(F)cc1,0,0.08435546,21991 -199158,CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1,0,0.20951729,13384 -199162,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c1,0,0.16413699,16560 -199164,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1F,0,0.1847433,15033 -199168,CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.24847837,11137 -199171,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1,0,0.16055658,16832 -199200,O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15207882,17421 -199214,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(O)CC2)cc1,0,0.23479076,11861 -199232,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.11734252,20004 -199233,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1,0,0.061596714,22938 -199240,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.11806492,19946 -199244,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc2ccccc2cc1O,0,0.43800214,4753 -199257,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3cccc(OC)c3)cc21,0,0.1896014,14686 -199260,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,0,0.13478078,18734 -199263,Cc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,0,0.11758458,19985 -199277,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1,0,0.52993697,3073 -199316,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,1,0.86389464,202 -199362,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N,0,0.23112887,12057 -199370,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.42094114,5121 -199385,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)cc2)cc1OC,0,0.14682189,17809 -199386,COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.113842234,20241 -199394,O=C(Nc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1,0.57347316,2420 -199395,COc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.26090276,10546 -199404,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.38377032,6027 -199428,Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1,0,0.5322745,3030 -199450,COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1,0,0.37588757,6268 -199456,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.38047403,6125 -199472,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)c1,0,0.08062991,22203 -199499,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1,0,0.3791338,6169 -199501,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1,0,0.33607763,7494 -199505,O=C(NCC1CCCO1)C1CC(=O)N(c2ccccc2)C1,0,0.10139294,21006 -199525,O=S(=O)(NC1CCCCC1)c1cccc2nsnc12,0,0.15087043,17514 -199540,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,1,0.9506459,20 -199547,COc1ccc(NC(=O)COc2ccc(/C=C/c3cccc[n+]3C)cc2OC)cc1,0,0.60448754,2033 -199550,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3cccc(F)c3)NC(C)=O)CC2)cc1,0,0.09304475,21534 -199564,NC(=O)c1nsc(C(=O)N(c2cccc(O)c2)C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N,0,0.6239204,1795 -199570,CCOc1ccc(NC(=O)C2CCCN(c3c(CC)c(C)nc4ncnn34)C2)cc1,0,0.45195565,4479 -199572,Nc1nonc1C(=O)NCCNC(=O)c1ccc(Cl)cc1,0,0.23359855,11919 -199584,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3ccc(C)cc3)NC(C)=O)CC2)cc1,0,0.09610358,21357 -199603,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.26012656,10577 -199605,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.33317083,7597 -199617,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1,0,0.08900477,21760 -199630,COc1ccc(OC)c(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.14837472,17703 -199640,O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.38511264,5993 -199652,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)CC1,0,0.3291625,7744 -199658,COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.3012131,8751 -199680,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.13975286,18358 -199685,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.19662113,14216 -199694,COc1ccccc1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.14696644,17798 -199703,COc1ccc(NC(=O)NC2(C(=O)N3CCCCC3)CCCCC2)cc1,0,0.1562006,17131 -199708,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.29990304,8813 -199740,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1,0,0.32263508,7971 -199743,Cc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1,0,0.06821168,22745 -199756,O=C(c1ccc2ccccc2c1)N1CCc2ccccc21,0,0.59503776,2128 -199760,O=C(N/N=C/c1ccccc1O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.34084916,7348 -199778,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccccc1,0,0.23521912,11839 -199780,O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.116757035,20029 -199783,O=C(NCc1cccnc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.08517586,21957 -199798,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.22782348,12255 -199804,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.12255644,19616 -199807,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.14393781,18024 -199811,COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)cc1OC,0,0.08366079,22039 -199817,Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1,0,0.11424547,20213 -199819,Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.06494201,22841 -199825,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.11656583,20045 -199831,O=C(CCn1cncn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09599186,21364 -199838,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCCC2)CCCCC1,0,0.09965334,21123 -199850,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.13846084,18455 -199855,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3cccc(C)c3)NC(C)=O)CC2)c1,0,0.08545682,21939 -199863,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.072798856,22556 -199869,CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)cc1,0,0.2985141,8872 -199876,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)CC2)cc1,0,0.30720866,8504 -199888,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1ccccc1,0,0.17353939,15876 -199901,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1,0,0.092170425,21574 -199905,Cc1ccc(NC(=O)CCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.12740481,19277 -199908,O=C(COc1ccc(Br)cc1)NNC(=S)NCc1ccccc1,0,0.375478,6280 -199910,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1OC,0,0.14731352,17768 -199924,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.12984641,19090 -199935,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.32008627,8069 -199961,O=C(Nc1ccccc1)/C(=C/c1ccc(O)cc1)NC(=O)c1ccco1,0,0.16792649,16284 -199969,O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16515255,16480 -199976,Cc1ccccc1NC(=O)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.08094446,22180 -199978,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c(OC)c1,0,0.07721201,22370 -199979,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.1503464,17554 -200011,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccn1,0,0.27370304,9973 -200018,CCc1nnc(NC(=O)c2ccc(COc3cccc(C)c3)o2)s1,0,0.49207875,3685 -200020,CCc1nnc(NC(=O)c2ccc(COc3ccccc3C)o2)s1,0,0.52992743,3074 -200028,Cc1cccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)c1,0,0.41754472,5200 -200036,Cc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2C)cc1,0,0.0828533,22079 -200053,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)s1,0,0.20488632,13694 -200058,COC(C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.13146017,18973 -200062,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.13954005,18381 -200081,CN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.10377743,20868 -200094,CCOc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2c1,0,0.3967016,5712 -200102,Cc1cc(C)cc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.17565182,15723 -200103,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.18338653,15150 -200105,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccccc1,0,0.08739055,21845 -200110,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccccc1,0,0.11988428,19810 -200122,CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.15698521,17083 -200135,Cc1ccccc1C(=O)NC1CCN(CC(=O)NC2CCCCC2)CC1,0,0.12048307,19762 -200144,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.07266149,22561 -200155,CC(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.07534977,22440 -200184,COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1,0,0.5553535,2703 -200192,CCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.11341836,20278 -200221,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCOCC1,0,0.073931664,22517 -200224,COc1cc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc(OC)c1OC,1,0.543592,2884 -200239,COc1ccc(NC(=O)C/C(C)=N/NC(=O)CCc2ccccc2)c(OC)c1,0,0.11642744,20060 -200245,Cc1cccc(OCC(=O)NNS(=O)(=O)c2ccccc2F)c1,0,0.08681095,21873 -200247,Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.09715906,21301 -200253,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,0,0.36423653,6597 -200258,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1ccc(Cl)cc1,0,0.109346,20535 -200271,CCCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.058906976,23012 -200279,CC(CN1CCCCC1)OC(=O)c1ccc2c(c1)OCCO2,0,0.23365644,11916 -200282,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.16036767,16843 -200283,O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1ccc(F)cc1,0,0.10806383,20617 -200285,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.16343129,16612 -200298,COc1cc(OC)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.3009529,8763 -200299,CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.19403411,14381 -200308,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.16259824,16677 -200310,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17645498,15675 -200328,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(F)c1,0,0.48609728,3800 -200347,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)cc1,0,0.10275399,20928 -200374,Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCCC2)c1,0,0.07359847,22529 -200384,CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.18785226,14812 -200389,COCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.11119103,20425 -200391,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2F)cc1,0,0.17536518,15743 -200408,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,0,0.33797953,7433 -200414,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1Cl,0,0.123234935,19563 -200442,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.14601892,17868 -200448,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.1443456,17993 -200451,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.17712815,15611 -200456,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.19183029,14540 -200462,CC(C)CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.12289603,19599 -200480,COc1cccc(C(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)c1,0,0.08329021,22053 -200481,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.06635783,22811 -200483,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1341552,18772 -200484,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)C2CCCCC2)cc1OC,0,0.04641998,23265 -200510,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2F)cc1,0,0.19255126,14496 -200524,O=C(CN(C(=O)c1csnn1)c1ccccc1C(F)(F)F)NC1CCCCC1,0,0.16443206,16542 -200548,Cc1ccc(NC(=O)c2ccc3nccnc3c2)c(C)c1,0,0.3820107,6073 -200553,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.31069186,8385 -200559,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.108828455,20571 -200563,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1OC,0,0.15772402,17029 -200567,O=C(CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.11699893,20022 -200570,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.49922848,3556 -200572,O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.121813774,19681 -200578,CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.12408878,19498 -200579,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1,0,0.4527239,4465 -200598,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)n1,0,0.27339536,9985 -200608,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)C1,0,0.18554805,14968 -200620,O=S(=O)(Nc1nnc(C2CCCCC2)s1)c1ccc(F)cc1,0,0.3261683,7841 -200646,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1,0,0.43119317,4903 -200653,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1,0,0.1583256,16987 -200677,CCC1Oc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.13279228,18896 -200690,COc1cc(S(=O)(=O)NCc2ccccc2)ccc1-n1cnnn1,0,0.23620045,11797 -200710,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)CC2CCCO2)cc1,0,0.06811067,22749 -200717,COc1ccc(C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.14742623,17756 -200719,O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.0880593,21811 -200726,Cc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)O,0,0.31529033,8217 -200733,CC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)N2CCOCC2)C1=O,0,0.122071944,19659 -200736,COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.275595,9880 -200745,O=S(=O)(NCc1ccccn1)c1ccc2ccccc2c1,0,0.28530467,9440 -200751,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.18170106,15271 -200773,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.111667626,20399 -200788,O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16780311,16294 -200799,O=C(NCCc1ccccc1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.12664604,19335 -200846,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1,0,0.15135755,17471 -200857,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.12412502,19496 -200858,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.14724611,17770 -200864,Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.19652604,14223 -200871,COc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.10885442,20567 -200876,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.30978474,8411 -200921,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.077053815,22374 -200940,CCC(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.1585889,16961 -200951,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.47318402,4034 -200966,Cc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,0,0.117623,19982 -200969,COc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.08068582,22200 -200979,CCN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.08798956,21815 -200980,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1Cl,0,0.18840183,14767 -200987,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.17276132,15938 -201003,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccc(F)cc1,0,0.13164453,18961 -201004,COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.16313305,16635 -201007,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.15003534,17572 -201018,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.12254341,19617 -201021,COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.15371107,17303 -201030,Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.16623248,16413 -201034,CC(C)C(C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.08224797,22109 -201042,Cc1nn(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C,0,0.13644627,18612 -201043,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1,0,0.11938553,19843 -201045,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,0,0.1533719,17324 -201057,CCOc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.10141332,21005 -201081,COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1-n1cnnn1,0,0.26767573,10222 -201092,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.07527039,22450 -201105,CCOc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.13310106,18872 -201111,CCCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.11108375,20437 -201114,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc(C)cc1,1,0.5298254,3076 -201116,Cc1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1Cl,0,0.29365993,9071 -201120,Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.19304109,14459 -201125,COc1ccc(NC(=O)CSc2n[nH]c(CNc3cccc(C)c3)n2)cc1,0,0.26554492,10320 -201140,COC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.20536527,13666 -201145,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.20947126,13389 -201164,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.057801146,23046 -201168,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1F,0,0.23115744,12055 -201181,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.0891273,21748 -201183,CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1,0,0.13414292,18775 -201193,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1C,0,0.11113282,20430 -201199,CCC(CC)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.10917033,20547 -201205,O=C(c1ccco1)N1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.10578971,20746 -201213,CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.08560965,21929 -201229,COc1cc(OC)cc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.48481014,3825 -201231,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.2783185,9732 -201239,COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,0,0.13804355,18489 -201245,CC1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)CC1,0,0.1765949,15663 -201249,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c1,0,0.10968396,20518 -201258,CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1,0,0.48105773,3882 -201278,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccccc1,0,0.16175716,16736 -201285,CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.11289732,20319 -201288,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cc(C)cc(C)c2)cc1,0,0.16079578,16808 -201310,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07171771,22601 -201315,Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1,0,0.5748756,2398 -201324,COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)cc1N(C)S(C)(=O)=O,0,0.066137135,22813 -201332,COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)cc1,0,0.12139394,19708 -201337,CCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3)n2C)s1,0,0.19813064,14132 -201347,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.89928937,108 -201348,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1,0,0.15389705,17293 -201359,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.2303255,12104 -201368,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.11026551,20479 -201385,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.12780242,19256 -201394,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.12247519,19625 -201398,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC,0,0.29001072,9224 -201405,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC1,0,0.18091236,15325 -201411,Cc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.17824294,15533 -201416,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1,0,0.12694795,19317 -201422,CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.083569415,22044 -201432,COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.22654167,12328 -201455,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)no1,0,0.07452342,22488 -201472,O=C(NNC(=O)c1cccs1)c1ccc(F)cc1,0,0.1194081,19840 -201485,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12930243,19138 -201500,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)C1CC1,0,0.16953363,16162 -201503,CCC1Oc2ccccc2N(CC(=O)NCC2CCCO2)C1=O,0,0.13398679,18789 -201513,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1,0,0.1981694,14130 -201515,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.1962173,14245 -201516,CC(C)C(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCCC1,0,0.22770959,12259 -201532,O=c1[nH]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.3155889,8209 -201537,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,0,0.13453846,18749 -201552,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1nc(C)cs1,0,0.17973158,15419 -201558,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.12870644,19189 -201573,CCn1c(=O)c2c(nc(SCC(=O)N3CCCC(C)C3)n2C)n(C)c1=O,0,0.04264034,23320 -201575,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc(F)cc1,0,0.24101162,11553 -201582,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.16323408,16631 -201594,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(C)c(F)c2)no1,0,0.1086582,20584 -201597,CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.21410382,13101 -201614,CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)cc(C)c2)CC1,0,0.19660088,14217 -201622,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.37365854,6333 -201632,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.13719581,18559 -201636,COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccco1,0,0.09359838,21503 -201637,COCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1,0,0.097565144,21274 -201645,Cc1ccc2cc(C)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.5543702,2719 -201670,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.13182169,18949 -201680,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1C,0,0.23835044,11682 -201690,CCCc1nnc(SCC(=O)Nc2nnc(CC)s2)n1CC1CCCO1,0,0.079059936,22283 -201693,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(F)cc1,0,0.08921665,21744 -201699,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1,0,0.095486164,21393 -201706,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccc(F)cc2)cc1,0,0.2085826,13448 -201711,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.124412715,19474 -201721,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCC2)n1C,0,0.075021945,22465 -201743,C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(CC)cc2c1=O,0,0.7167942,961 -201745,COc1ccc(NC(=O)CSc2ncnc3sc(C)cc23)cc1,0,0.57732034,2360 -201747,Cc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br,0,0.22535928,12410 -201759,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1809938,15320 -201779,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCc2cccnc2)cc1,0,0.075731054,22426 -201780,Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccccc2)s1,0,0.23546185,11830 -201781,Cc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)n1,0,0.42069966,5125 -201795,Cc1ccc(S(=O)(=O)NCCSc2nncn2C)cc1,0,0.1724291,15960 -201802,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cc(OC)ccc1OC,0,0.1272006,19294 -201810,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc3c(c2)OCCO3)c1OC,0,0.14576223,17886 -201818,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCOCC2)cc1,0,0.05469488,23126 -201847,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1,0,0.0969334,21315 -201849,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1C,0,0.24242279,11460 -201874,Cc1ccccc1C(=O)NCCNC(=O)c1cnccn1,0,0.16907062,16191 -201888,O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1cnccn1,0,0.11198395,20382 -201902,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,0,0.11153353,20407 -201923,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc(F)cc2)cc1,0,0.14347509,18061 -201949,COc1ccc(C(=O)NCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.20411152,13745 -201956,Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.24547859,11298 -201970,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1,0,0.25528046,10801 -201973,Cc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.1336579,18820 -201979,O=C(NCc1ccccc1F)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.11232771,20361 -201995,CC1=CCC(C(=O)O)C(C(=O)NC2CCCCC2)C1,0,0.23525675,11837 -202006,COc1ccccc1OC(C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.15704498,17079 -202011,Cc1cccc2sc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)nc12,0,0.3873376,5944 -202026,CCCc1nnc(SCC(=O)Nc2nccs2)o1,0,0.099650845,21124 -202065,COc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1,0,0.12780665,19255 -202079,O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1)NC1CCCCC1,0,0.09345503,21512 -202086,Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.08856298,21788 -202104,COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCCCC1,0,0.09091772,21648 -202106,Cn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.20017108,14010 -202110,Cn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.09095306,21645 -202120,COc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.07765508,22352 -202140,NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.27722934,9791 -202141,O=C(NCCc1ccccc1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CC1,0,0.12220013,19650 -202146,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.099588975,21129 -202153,CCOc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,0,0.15033396,17555 -202164,COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.15610099,17139 -202173,Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.22052382,12674 -202190,CC1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.11663503,20040 -202194,Cc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.17007613,16119 -202200,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1,0,0.19642863,14230 -202209,COc1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccco2)cc1,0,0.15847991,16970 -202218,COCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.06880223,22722 -202245,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.13195357,18940 -202277,CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1,1,0.50179857,3507 -202294,OCCc1c[nH]c2ccc(C(F)(F)F)cc12,0,0.33495083,7535 -202305,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S,0,0.8428879,281 -202324,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2F)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.06931876,22701 -202337,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.19765444,14160 -202344,Cc1ccc(C(=O)NCCCNC(=O)COc2ccc(Cl)cc2)cn1,0,0.1006162,21067 -202346,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.129595,19114 -202357,O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccncc2)c1,0,0.16071516,16816 -202363,O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1,1,0.639876,1645 -202386,COc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.06819723,22746 -202388,COCCSc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.18195543,15257 -202394,Cc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.16736487,16333 -202413,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1,1,0.43655932,4789 -202429,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC1CCCCC1,0,0.1671335,16352 -202438,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.23108523,12063 -202450,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.10355582,20885 -202452,Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.09255457,21553 -202460,COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCOCC1,0,0.071249396,22625 -202465,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccn1,0,0.07532044,22443 -202486,CCCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)o1,0,0.11314954,20300 -202489,COc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1,0,0.29771507,8908 -202516,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.046360526,23266 -202519,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.10612301,20728 -202549,CC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.38179174,6078 -202557,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC,0,0.12121843,19720 -202558,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1,0,0.16879506,16209 -202566,CCC(C)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.12283482,19602 -202568,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NC1CC1,0,0.30055967,8785 -202572,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.21974511,12728 -202591,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1,0,0.42367536,5065 -202599,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccn1,0,0.12715097,19299 -202602,COc1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2OC)CC1,0,0.09845209,21213 -202621,CCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.14098835,18275 -202639,COc1cccc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.28131306,9625 -202686,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C4CCCCC4)c3nc12,1,0.9315409,48 -202707,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)C=C1,0,0.11932586,19849 -202711,Cc1cccc(C)c1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.16840751,16240 -202739,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(O)c3)sc2c1,1,0.8894221,140 -202744,O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2c1nnn2Cc1ccccc1,0,0.1981587,14131 -202745,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)o1,0,0.40943718,5389 -202761,CC(C)C(OC(=O)Cn1nnc2ccccc21)C(=O)NC1CCCC1,0,0.115223266,20150 -202768,O=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.16108412,16794 -202776,O=C(CCCC(=O)Nc1ccccc1Br)N/N=C/c1c(F)cccc1Cl,0,0.34172043,7305 -202785,O=S(=O)(NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.26257882,10474 -202803,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.11179504,20391 -202817,O=C(CNC(=O)c1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.3313683,7665 -202819,C/C(=N/NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(Br)cc1,0,0.33301473,7603 -202826,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.2096021,13377 -202829,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(C)cc1,0,0.19245169,14504 -202846,Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3127914,8302 -202855,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1,0,0.3120486,8343 -202865,COc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.15179333,17437 -202867,COc1cccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3OC)C2=O)c1,0,0.54658943,2828 -202869,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccc1C,0,0.16292135,16655 -202878,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1,0,0.15331294,17330 -202889,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1,0,0.11185799,20388 -202891,O=S(=O)(CCc1ccncc1)c1ccc(Cl)cc1,0,0.43852377,4741 -202895,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1OC,0,0.10056398,21069 -202930,COc1ccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2033351,13801 -202959,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18546234,14977 -202965,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.120025225,19800 -202967,CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F,0,0.22683667,12311 -202972,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.39327353,5782 -202976,CCOc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cc1,0,0.12467167,19453 -203003,Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.16399437,16568 -203005,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.06720329,22775 -203011,COc1cc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1,0,0.0870539,21862 -203022,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(F)cc1,0,0.17298311,15923 -203031,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1,0,0.29952535,8828 -203032,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.2721473,10039 -203040,Cc1cccc(C)c1NC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.65933186,1464 -203044,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.30442655,8618 -203049,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.09593174,21367 -203058,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1,0,0.30705056,8510 -203075,O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1O,0,0.13504139,18711 -203126,Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.045378953,23284 -203141,O=S(=O)(c1ccccc1)N(CC(O)CN1CCOCC1)c1ccccc1,0,0.32200018,7993 -203146,O=[N+]([O-])c1cccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.39784077,5683 -203156,COCCN(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.23210986,11996 -203176,CC(C)c1nc(SCC(=O)Nc2ccc(C(=O)O)cc2)c2c3c(sc2n1)CCCC3,0,0.6039215,2042 -203181,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F,0,0.15047319,17545 -203188,COc1ccc2[nH]cc(CCNC(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)c2c1,0,0.21744083,12893 -203192,Cc1csc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)n1,0,0.24490426,11328 -203205,COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccco2)CC1,0,0.32619643,7840 -203206,COc1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1,0,0.104785934,20804 -203226,CCOc1ccccc1N1CC(C(=O)N2CCOCC2)CC1=O,0,0.06876829,22723 -203229,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl,0,0.21516141,13037 -203243,O=C(CSc1nc2ccccc2nc1N1CCCCC1)Nc1ccc(F)cc1,0,0.77868056,557 -203244,CCc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1,0,0.53131074,3051 -203249,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.089760005,21717 -203266,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1,0,0.33506078,7530 -203267,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1OC,0,0.087569095,21835 -203278,COc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1,0,0.14160584,18220 -203281,CCC1CCCCN1CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O,0,0.17710605,15613 -203284,CCN1CCN(CCCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.16534701,16464 -203291,COc1ccc(OC)c(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.4747296,4004 -203294,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2)CC1,0,0.38437635,6014 -203301,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.1398685,18351 -203314,COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1,0,0.27591333,9860 -203362,COc1cc(OC)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1Cl,0,0.32745838,7800 -203367,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C,0,0.23142436,12039 -203387,CCCN(CCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07647267,22399 -203404,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)C1,0,0.11934425,19846 -203421,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c1,0,0.5281822,3093 -203457,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1OC,0,0.14891843,17660 -203461,CC1CCCC(NC(=O)C2N(CCCN3CCCC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C,0,0.42415985,5047 -203463,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1Cl,0,0.2863702,9387 -203509,COc1ccc(OC)c(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14438589,17989 -203526,Cc1cccc(C)c1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.09401156,21476 -203527,CN(C)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.091951944,21584 -203530,O=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20556796,13652 -203544,CCCN(CCC)CCN1C(=O)C2C(C(=O)Nc3ccc(C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.22629014,12345 -203548,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)cc1,0,0.1694537,16164 -203551,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.05599408,23096 -203558,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.08104642,22177 -203563,CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2C,0,0.424557,5032 -203589,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1,0,0.2447366,11336 -203591,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21,0,0.20756598,13517 -203594,CCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1,0,0.3895969,5886 -203599,CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.18938996,14702 -203611,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccc(C)o5)CC4)nnc(C)c3c2C)cc1,0,0.7306815,848 -203617,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1C,0,0.31775954,8147 -203618,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C(C)Oc1ccccc1,0,0.352234,6959 -203619,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.05543067,23109 -203643,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.29762423,8914 -203650,CC1CCCCC1NC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.095655955,21381 -203654,CCc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.3330486,7601 -203677,CCCN1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.46516326,4204 -203680,COc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.2968445,8940 -203697,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.3472303,7127 -203728,O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.10524911,20769 -203731,O=S(=O)(NC1CCCCC1)c1ccc(Br)s1,0,0.34657827,7145 -203732,CC(C)C1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,0,0.18767773,14824 -203733,CC(C)CC1Nc2ccc(C(=O)NCCCN3CCOCC3)cc2NC1=O,0,0.09919627,21155 -203734,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCc1ccccc1Cl,0,0.14796159,17726 -203747,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1C,0,0.045398198,23282 -203763,CCCN1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.20412956,13744 -203766,COc1ccc(OC)c(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.29523963,9004 -203768,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.33698073,7465 -203774,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc(OC)c1,0,0.15680847,17098 -203776,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.28996298,9225 -203791,O=C1CCSc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1,0,0.21516737,13036 -203794,O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4)CC3)ccc2c1)N1CCCCC1,0,0.4898579,3741 -203798,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1,0,0.5251549,3135 -203813,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1OC,0,0.24578057,11275 -203820,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.50063914,3533 -203829,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.1371491,18565 -203833,CCN1CCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.15083838,17517 -203841,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.3327872,7615 -203843,Cc1ccc(CNS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.26800978,10209 -203849,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.1486343,17687 -203857,CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.6051103,2025 -203859,Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cc(C)on3)c2)on1,0,0.40628734,5456 -203871,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC(C)Cc1ccco1,0,0.3313251,7667 -203879,COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)(=O)C3)cc1,0,0.25268292,10921 -203881,CCC(C)NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1,0,0.19886146,14084 -203912,Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1,0,0.23004939,12125 -203921,COc1ccc(CCNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1OC,0,0.040266663,23347 -203925,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCC(C)c3ccccc3)o2)cc1,0,0.3291668,7743 -203933,COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c[nH]1,0,0.18045121,15365 -203940,CCC1CCCCN1CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.14145137,18232 -203953,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cc(C)ccc1OC,0,0.39998358,5627 -203956,CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n(C)c1C,0,0.2513403,10996 -203966,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc12,0,0.56692296,2519 -203984,CCOc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.07438261,22494 -203988,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1,0,0.26456502,10378 -204010,Cc1ccc(C)c(N(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.31774023,8148 -204017,CC1CC(C)CN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1,0,0.14598493,17872 -204033,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(Cl)cc2)c1C(=O)N1CCCC1,0,0.28300482,9542 -204035,COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc(OC)c1OC,0,0.18266067,15202 -204039,COc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.17277725,15936 -204062,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)C1,0,0.1644403,16541 -204065,CCCCN(CCCC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.077878244,22344 -204079,CCCC1=Nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Sc2ccccc21,0,0.39955974,5634 -204088,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)sc2n1,0,0.29638162,8956 -204105,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2F)CC1,0,0.5428947,2891 -204109,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)C1,0,0.061965268,22928 -204117,Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(F)cc3)cc21,0,0.12910599,19158 -204122,Cc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.16676278,16378 -204138,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)c3ccccc3)o2)CC1,0,0.13193136,18941 -204156,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc1,0,0.09610737,21356 -204163,CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.1014997,21002 -204189,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.06801942,22750 -204198,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1,0,0.16535479,16463 -204201,COc1ccc(/C=C2/Sc3ccc(C(=O)N4CCOCC4)cc3NC2=O)cc1OC,0,0.72785765,874 -204210,Cc1ccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1F,0,0.18810263,14788 -204243,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)ccc21,0,0.12880865,19182 -204246,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)N1CCCC1,0,0.107136235,20669 -204251,COc1ccc(OC)c(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.24202162,11483 -204253,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.23082106,12078 -204260,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccn4)CC3)cc2CC1C,0,0.17617638,15689 -204270,COc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1,0,0.1784432,15525 -204279,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.07135432,22620 -204301,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(OCC)cc4)cc3c2=O)CC1,0,0.23539929,11833 -204311,CNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.382352,6058 -204318,Cc1cc(C(=O)N/N=C/c2ccccn2)c2ccccc2n1,0,0.5191004,3236 -204321,O=C(NCc1n[nH]c(=S)n1-c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.35727453,6811 -204324,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n[nH]2)o1,1,0.61545855,1897 -204347,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C,0,0.2505869,11037 -204354,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc(OC)c1OC,0,0.3766012,6245 -204356,CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.28987536,9230 -204359,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.23997098,11612 -204367,Cc1cc(C)c2oc(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.2061115,13617 -204368,COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)C2CCS(=O)(=O)C2)cc1,0,0.16321613,16633 -204380,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(F)cc1,0,0.15295568,17362 -204386,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(Cl)cc1,0,0.17999029,15402 -204392,CCc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.17140676,16011 -204403,CCn1c(=O)c(CCC(=O)NCCN2CCOCC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.11564172,20122 -204407,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2cnc3sc(C)cc3c2=O)c1,0,0.13416688,18771 -204413,CCc1ccccc1NS(=O)(=O)c1ccc(OC)c2ncccc12,0,0.37204948,6383 -204437,CCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3C)ccc21,0,0.18971956,14679 -204447,Cc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1C,0,0.16111101,16791 -204458,COc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc32)cc1,0,0.35895208,6756 -204472,CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1,0,0.8559258,227 -204473,COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1,0,0.8659057,192 -204480,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(OC)c(OC)c5)n4n3)CC2)c1,0,0.19056608,14619 -204482,CCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1,0,0.076707914,22390 -204487,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.05008619,23220 -204504,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.21100065,13304 -204515,CCCCSCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.14106543,18267 -204525,CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.14876701,17677 -204536,COc1ccccc1CNC(=O)CCCC(=O)n1ncc2cc(C)ccc21,0,0.09155063,21606 -204542,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)cc1OC,0,0.11524523,20147 -204549,CCC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,0,0.148994,17652 -204561,Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(Cl)c1,0,0.17538913,15740 -204564,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(C)=O)CC3)CC2)cc1,0,0.14610668,17863 -204579,CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1,0,0.89088815,135 -204584,Cc1ccc(OCc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1,0,0.7523703,691 -204608,O=[N+]([O-])c1cccc(Oc2cnccn2)c1,0,0.25078714,11022 -204617,O=C(O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.1471061,17783 -204624,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1,0,0.13275133,18902 -204634,Cc1cccc(C)c1OCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.1436756,18042 -204646,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCCCC1,0,0.11287393,20320 -204656,Cc1cc(Cl)c2oc(C(=O)NC(C)c3ccncn3)c(C)c2c1,0,0.54170704,2906 -204665,CN(C(=O)C1CCC(=O)N(Cc2ccccc2F)C1)C1CCOCC1,0,0.08621617,21903 -204682,Cc1cccnc1CNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10130598,21015 -204689,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)cc1,0,0.7077284,1044 -204701,O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.44229776,4664 -204731,NS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.5346531,2998 -204735,CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C,0,0.0953854,21404 -204739,O=C(NC(C1CC1)C1CC1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.077861585,22346 -204750,COc1cccc(CN2CC(C(=O)NCc3cccc(Cl)c3)CCC2=O)c1,0,0.14711572,17781 -204757,CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.11904468,19865 -204759,CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)OCO2,0,0.36793676,6490 -204762,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2802149,9666 -204777,O=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.45924556,4322 -204785,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.10338155,20899 -204792,O=C(Nc1ccnn1C1CCN(Cc2cccc(F)c2F)CC1)C1CCCC1,0,0.12508559,19433 -204798,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.1530372,17354 -204799,Cc1cccc(C)c1OCc1cc(C(=O)NC2CCC(O)CC2)no1,0,0.2977294,8907 -204802,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1Cl,0,0.10250525,20937 -204836,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccco1,0,0.16982171,16138 -204839,COc1cccc(CN2CC(C(=O)NC3CCC(O)CC3)CCC2=O)c1,0,0.108829916,20570 -204845,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1,0,0.09807439,21240 -204854,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.26018763,10576 -204858,COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1,0,0.12920064,19151 -204861,CCOC(=O)C1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.046830174,23262 -204870,CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.0922145,21573 -204880,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCCC1,0,0.0532197,23154 -204894,N#CCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1,0,0.42124435,5116 -204921,CCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.30433482,8621 -204924,CSc1ccccc1OCc1cc(C(=O)NC2CCOC(C)(C)C2)no1,0,0.23446631,11876 -204929,CCn1nc(C)c(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)c1C,0,0.29173267,9154 -204932,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1,0,0.14955078,17611 -204934,O=C(NCc1cccnc1)NC(=O)c1ccc(Cl)cc1,0,0.16284584,16659 -204940,Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)no1,0,0.27923423,9702 -204964,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.23094109,12071 -204967,CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1,0,0.28226393,9573 -204972,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1,0,0.23084325,12077 -204981,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1,0,0.112488374,20345 -204994,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCCC1,0,0.14801653,17722 -205001,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3csc(C)n3)C2)c1,0,0.11984841,19813 -205004,CCCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.3539718,6895 -205023,O=C(NCCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(C2CC2)C1,0,0.13352959,18832 -205038,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1F,0,0.38172078,6081 -205041,Cc1cnc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cn1,0,0.54351455,2885 -205048,O=C(CC1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.12231274,19641 -205054,CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1,0,0.11762696,19981 -205056,CN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.09254791,21554 -205065,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.17617093,15691 -205070,Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc1C,0,0.32284334,7962 -205101,COc1cccc(CN(C)S(=O)(=O)c2cccs2)c1,0,0.18647306,14899 -205111,O=C(c1nc2ccc(Cl)cn2c1CNCCc1cnccn1)N1CCCCCCC1,0,0.28430215,9491 -205117,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.102040835,20969 -205118,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnc4ccc(C)cc34)C2)CC1,0,0.33641636,7484 -205137,Cc1c(C(=O)N2CCCCC2CCN2CCCC2=O)oc2c(F)cccc12,0,0.20540474,13664 -205142,O=C(CCc1ccccn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13968065,18366 -205143,O=C(NCCc1cccc(Cl)c1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19562219,14278 -205148,Cc1cc(NC(=O)COc2cccc([N+](=O)[O-])c2)no1,0,0.1505225,17543 -205152,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,0,0.8447276,273 -205163,Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.1329845,18882 -205169,Cc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.2535233,10885 -205185,CC(CNC(=O)c1cc(COc2c(F)cccc2F)on1)c1ccccc1,0,0.20078458,13968 -205187,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccco1,0,0.2886871,9283 -205198,Cc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.074877284,22472 -205205,Cc1cccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.16870862,16218 -205215,CN(C)c1ccc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1,0,0.21642633,12957 -205221,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)CC2)c1,0,0.16437545,16545 -205223,CCOC(=O)c1sc(NC(=O)CSc2nccn2C)nc1C,0,0.10278351,20925 -205249,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c([N+](=O)[O-])c2)cc1,0,0.32560962,7859 -205260,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.1196009,19828 -205301,Cc1cc(C2(O)C(=O)Nc3ccccc32)ccc1F,0,0.5255819,3126 -205302,c1ccc(-n2ccnc2)cc1,0,0.20553342,13655 -205303,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1,1,0.93936914,35 -205307,COc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.38547656,5985 -205321,COc1ccccc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.29691875,8939 -205325,CCOc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.04920705,23230 -205360,COc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1,0,0.12739375,19279 -205371,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1F,0,0.1294398,19126 -205393,O=C(CN(C(=O)c1csnn1)c1ccc(Br)cc1)NC1CCCC1,0,0.103009254,20915 -205403,CCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12531632,19411 -205411,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccco1,0,0.28816622,9307 -205419,COc1cccc(-n2nnnc2SCC(=O)NC2CCCCC2)c1,0,0.11799784,19950 -205429,COc1cc(S(=O)(=O)NCc2ccc(F)cc2)ccc1-n1cnnn1,0,0.28225538,9574 -205430,COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1OC,0,0.14224854,18165 -205434,OCc1cc(Br)ccc1OCc1nc2ccccc2s1,0,0.71439016,985 -205448,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.10783509,20635 -205449,Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCCC4)n3)ccc21,0,0.750816,700 -205457,O=C(CSc1cn[nH]n1)Nc1nc2ccccc2s1,0,0.27325082,9992 -205460,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1,0,0.17868075,15503 -205465,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1ccco1,0,0.12542832,19406 -205479,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3cccc(F)c3)NC(C)=O)CC2)cc1,0,0.104507126,20825 -205486,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.17069842,16072 -205490,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N2CCN(C)CC2)C1=O,0,0.5872443,2216 -205492,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)c1OC,0,0.22409528,12480 -205497,Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3)CC1)C(=O)C(C)O2,0,0.19123918,14582 -205504,Cc1ccccc1-n1ncc2c(SCC(=O)NC3CCCC3)ncnc21,0,0.35588646,6841 -205510,CCOc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccc(OC)cc34)CC2=O)cc1,0,0.25807166,10672 -205527,CCc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.3481959,7091 -205546,CC1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.11504382,20157 -205549,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.11325892,20289 -205580,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.20452434,13715 -205586,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.40385666,5520 -205590,COc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.1500841,17568 -205599,O=C(Nc1ccc(Cl)cc1C(=O)N1CCCCC1)c1ccco1,0,0.21742293,12897 -205601,Cc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1,0,0.4449041,4619 -205602,Cc1ccc(C(=O)NCCNC(=O)c2ccc(F)cc2)cn1,0,0.1416781,18210 -205605,COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.3597193,6738 -205606,C=CCn1c(N)cc(=O)nc1SC(CC)C(=O)Nc1ccc(C(C)=O)cc1,0,0.14545359,17918 -205611,CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15605196,17147 -205656,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.18621822,14918 -205658,CCC(C)(C)NC(=O)C(c1sccc1C)N(Cc1ccco1)C(=O)c1csnn1,0,0.30121526,8750 -205659,Cc1cc(C)cc(NC(=O)C2CCCN(c3ncccn3)C2)c1,0,0.2542183,10855 -205668,CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.5473009,2815 -205673,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cn2)cc1,0,0.32459828,7900 -205682,CC1Oc2ccccc2N(CC(=O)N2CCCCC2)C1=O,0,0.09896863,21170 -205715,COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.6981947,1119 -205726,Cc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1C,0,0.06941426,22699 -205735,O=C(COc1ccc(Cl)cc1Cl)NCCCNC(=O)c1cnccn1,0,0.08014789,22231 -205738,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CCOCC4)ccc23)cc1,0,0.25190333,10964 -205742,N#Cc1cc2ccccc2nc1SCC(=O)NC1CC1,0,0.3221269,7988 -205745,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C,0,0.07289146,22552 -205746,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.1696838,16148 -205753,Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.16446109,16537 -205764,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2,0,0.101969965,20972 -205821,CCCNC(=O)CS(=O)(=O)c1ccccc1,0,0.13072397,19023 -205824,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(Br)c3)no2)(C(=O)O)CC1,0,0.27042845,10109 -205828,CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.17737819,15586 -205837,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccccc1F,0,0.19705954,14189 -205843,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)CC1,0,0.045124106,23290 -205884,CCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.09722885,21296 -205890,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1,0,0.10629927,20721 -205899,COCc1cc(C)nc(SCC(=O)NCC2CCCO2)c1C#N,0,0.20571098,13641 -205910,Cc1occc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19628197,14238 -205925,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]n1,0,0.36483026,6580 -205932,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.3193176,8096 -205933,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.08724471,21852 -205945,CC(C)(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.3370761,7461 -205954,CCN(CC)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1C,1,0.828377,324 -205965,Cc1ccc(S(=O)(=O)NCCn2cnc([N+](=O)[O-])n2)cc1,0,0.15268722,17389 -205968,Cc1cc(Cl)ccc1OCC(=O)Nc1cccnc1,0,0.2649079,10366 -205977,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.25230935,10943 -205983,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1,1,0.55490583,2710 -205990,COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.2984875,8874 -205995,CC(=O)Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.22640242,12338 -205999,O=C(COc1ccc2c(c1)OCO2)Nc1cccc(F)c1,0,0.15740758,17048 -206004,CCN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)cc1,0,0.12127431,19717 -206005,O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccccc2)C1,0,0.10611643,20729 -206007,COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.18374482,15118 -206015,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1F)NC1CCCC1,0,0.09302332,21536 -206020,COc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0,0.31268808,8310 -206029,O=S(=O)(NC1CCCC1)c1ccc(-n2cnnn2)cc1,0,0.17370419,15867 -206035,COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1,0,0.32129294,8026 -206048,COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)c1,0,0.09577247,21372 -206061,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1,0,0.18637043,14909 -206079,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1OC,0,0.083362944,22051 -206089,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccccc2F)c1C#N,0,0.13803501,18492 -206098,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.21692696,12924 -206100,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1cccc(Cl)c1,0,0.14182036,18200 -206103,CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08835906,21800 -206124,COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O,0,0.5642834,2560 -206126,CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1,0,0.1878715,14809 -206138,COCCNC(=O)C(c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.076679125,22391 -206142,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.084321834,21994 -206157,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.05488227,23121 -206179,Cc1nnc(SCC(=O)NC2CCCCC2)[nH]c1=O,0,0.06320586,22892 -206186,Cc1ccc(NC2CCCN(C(=O)C3CCCCC3)C2)cc1C,0,0.14622226,17857 -206188,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1cnccn1,0,0.0455825,23281 -206200,CCOc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.2531259,10903 -206202,Cc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1,0,0.07512251,22459 -206216,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1C(F)(F)F,0,0.17914602,15462 -206230,O=C1CCC(C(=O)N2CCCO2)CN1Cc1cccc(C(F)(F)F)c1,0,0.1586931,16951 -206268,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)s1,0,0.12751195,19266 -206275,CC1CCN(C(=O)/C(=C\c2ccccc2F)NC(=O)c2ccccc2)CC1,0,0.053739563,23137 -206279,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1C,0,0.12555443,19395 -206281,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.09845474,21211 -206282,CCc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.36158162,6682 -206309,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1,0,0.12999783,19081 -206310,O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc2c(c1)OCCO2,0,0.38079184,6115 -206311,COc1ccc(CNC(=O)C(C)OC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.16651157,16397 -206321,O=C(CNC1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13997635,18346 -206339,COc1cccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6cccc(OC)c6)nn5)O4)O3)nn2)c1,0,0.32837138,7771 -206348,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1,0,0.1619042,16727 -206353,Cc1cc(NC(=O)CCC(=O)N(c2ccc(C)c(F)c2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.11762283,19983 -206385,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.111167796,20427 -206390,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl,0,0.55384237,2727 -206408,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1Cl,0,0.20309374,13825 -206417,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.23947456,11633 -206436,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccco1,0,0.13968387,18364 -206438,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2cccs2)c1,0,0.21688773,12928 -206439,O=C(Nc1cccnc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.123050235,19583 -206440,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.15261081,17394 -206442,Cc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)c1,0,0.13529143,18694 -206447,O=C(COC(=O)c1cccs1)NC1CCCC1,0,0.1147111,20184 -206463,COc1cccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.16300888,16644 -206464,COc1ccc(O)c(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.42296526,5080 -206477,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccs1,0,0.38214272,6067 -206488,COc1ccc(C(=O)NC(=S)NNC(=O)c2cccnc2)cc1,0,0.13519627,18700 -206490,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.14321314,18080 -206505,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1,0,0.10507482,20783 -206510,O=C(O)c1cc(S(=O)(=O)NC2CCCc3ccccc32)ccc1O,0,0.13127452,18985 -206525,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.08794139,21818 -206539,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.20486282,13696 -206549,Cc1csc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)n1,1,0.6842068,1239 -206555,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O,0,0.1499219,17581 -206560,CCCN[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12,0,0.15911715,16919 -206563,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC,1,0.8934745,122 -206566,CN(CCOc1ccc(Br)cc1)CC(O)c1ccccc1,0,0.39299235,5791 -206576,COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.09207953,21580 -206577,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.20787661,13496 -206583,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(F)c1,0,0.3069815,8513 -206592,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1,0,0.22663088,12323 -206595,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)cc1,0,0.67101103,1357 -206598,COc1cccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1,0,0.10032677,21074 -206606,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1OC(=O)Nc1ccccc1)[C@@H]23,0,0.14658855,17833 -206614,CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.19560288,14280 -206632,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.074816205,22474 -206633,Nc1ccccc1N=Nc1ccccc1N,0,0.3964232,5719 -206641,CCc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.18447746,15054 -206643,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nnc(C(C)C)s4)CC3)CC2=O)cc1,0,0.12434629,19480 -206648,CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.1480132,17723 -206656,CN(C)S(=O)(=O)c1ccc(C(=O)OCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.21446118,13079 -206660,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)CC1,0,0.21977083,12727 -206665,COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.40652376,5451 -206709,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.09310897,21530 -206738,Cc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1[N+](=O)[O-],0,0.25403395,10868 -206740,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccco1,0,0.20365551,13778 -206747,CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.18147947,15283 -206753,CN1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)CC1,1,0.83415186,307 -206760,CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.2328555,11962 -206771,CC1CCCCN1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.22826917,12228 -206774,CC1CCCN(CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.058334757,23030 -206775,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)CO2,0,0.09862898,21202 -206798,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.27191702,10052 -206811,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(NC(C)=O)cc3)cc2NC1=O,0,0.23130737,12050 -206812,COc1cc(C(=O)NCCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.13716601,18561 -206817,Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.2649462,10362 -206832,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1c(F)cc(F)cc1Br,0,0.18684542,14873 -206839,Cc1ccccc1-n1nc2c(c1NC(=O)C1CCCC1)CS(=O)(=O)C2,1,0.18210253,15243 -206844,COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc(OC)c1,0,0.10505003,20785 -206854,CCCc1cc(C(=O)Nc2cc(C)ccc2O)no1,0,0.32445753,7907 -206874,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Br)cc1,0,0.6413499,1627 -206889,CC1CN(C(=S)SCC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.26594114,10298 -206892,Cc1ccc(C)c(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.1316752,18958 -206904,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccccc1,0,0.28822404,9304 -206914,COc1ccccc1NC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2cccs2)cc1OC,0,0.39696595,5706 -206936,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CCCC3)cc2CC1C,0,0.066437766,22808 -206939,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c(OC)c1,0,0.18950883,14693 -206941,Cc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.2934994,9082 -206942,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c1,0,0.16121791,16784 -206947,O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.19128734,14575 -206962,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1cccc(C)c1,0,0.6624368,1442 -206976,CN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.14568788,17891 -206983,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.18003547,15397 -207010,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.24997294,11061 -207019,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.23849621,11673 -207020,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc32)cc1,0,0.48091424,3883 -207022,CC1CC(C)CN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1,0,0.14113645,18259 -207026,CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.20407014,13747 -207034,CCn1c(C)c(C)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.5880109,2205 -207059,COc1ccc(OC)c(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.28432167,9488 -207077,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.30112493,8754 -207079,COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OC)c(OC)c2)c1N,0,0.25733367,10704 -207080,CNc1c(NS(=O)(=O)c2ccc(F)cc2)c(=O)oc2ccccc12,0,0.5999818,2076 -207087,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1C,0,0.23508854,11843 -207090,O=C(NCC1CCN(Cc2ccccc2F)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.46378997,4235 -207112,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccn2)c(C)n(C)c1C,0,0.23306215,11944 -207130,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.14531454,17929 -207136,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.4120109,5333 -207146,CN1C(=O)CSC1=S,0,0.28322935,9529 -207163,COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1,0,0.18162286,15274 -207166,Cc1ccccc1CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11667882,20036 -207173,CCc1nc2ccc(C(=O)NCCc3ccccc3OC)cc2nc1CC,0,0.36395082,6608 -207179,Cc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.3822887,6060 -207181,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)c1,0,0.18366444,15121 -207189,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccccc4Cl)o3)CC2)c1,0,0.51120067,3361 -207194,Cc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1,0,0.45227385,4477 -207203,CCC(Cc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.42408952,5052 -207204,Cc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.118075274,19944 -207233,CC1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11322042,20295 -207246,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.11605367,20092 -207285,Cc1cccc(C)c1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.13957067,18378 -207290,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.14958829,17608 -207294,Cc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.16755235,16315 -207335,CC(NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12)c1ccccc1,0,0.1422819,18159 -207345,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.17052998,16092 -207359,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.2329332,11958 -207366,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3C)ccc2c1=O,0,0.15488136,17227 -207375,CCNc1c(NS(=O)(=O)c2ccc(OC)cc2)c(=O)oc2ccccc12,0,0.6406878,1632 -207378,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.4122166,5329 -207387,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.07316002,22541 -207389,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3cccc(C)c3)cc2CC1C,0,0.1544177,17257 -207402,CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.15173069,17441 -207404,Cc1ccc(CN2CCSc3ccc(C(=O)N4CCOCC4)cc32)cc1,0,0.24710879,11216 -207408,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCCCC1,0,0.03678819,23376 -207428,COc1ccc(CC(C)NS(=O)(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC,0,0.131086,18995 -207439,COc1ccccc1-c1cc(C(=O)N2CCOCC2)no1,0,0.14140698,18240 -207444,CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.036089282,23381 -207446,CCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.0501084,23219 -207463,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.27655068,9827 -207477,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.07200235,22586 -207479,O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1,0,0.058027655,23037 -207481,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1,0,0.11348659,20271 -207487,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1,0,0.19436955,14362 -207502,CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.16411488,16562 -207513,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.124979466,19440 -207515,Cc1cc(C)c(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.41458112,5272 -207521,COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1,0,0.17217317,15973 -207550,CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.2991274,8854 -207558,Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1,1,0.756026,672 -207562,COc1ccc(CCNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1OC,0,0.06766122,22761 -207569,CCC(C(=O)NCc1ccc(F)cc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.16560954,16446 -207580,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(F)c3)sc2n1,0,0.2488356,11114 -207600,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccc(Cl)cc1,0,0.1919711,14533 -207608,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.2322821,11984 -207622,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCCC3)C1,0,0.2456423,11282 -207633,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccc(F)cc2F)CC1,0,0.12194832,19673 -207636,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=O)n(C)c1=O,0,0.11585049,20106 -207653,CCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC,0,0.09090284,21649 -207657,O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccc(Cl)cc1,0,0.44570953,4610 -207661,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.059159413,23006 -207665,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)o1,0,0.18800141,14800 -207674,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)o2)cc1,0,0.13424337,18767 -207679,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1,0,0.17168368,15997 -207682,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)cn1C,0,0.25267074,10923 -207684,CCc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCOCC3)nn2)c1C,0,0.20240201,13872 -207685,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCC3)cc12,0,0.29031572,9216 -207690,COc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.14048329,18311 -207694,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1,0,0.25214726,10953 -207713,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.2756825,9876 -207722,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C,0,0.41954812,5154 -207726,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.2219652,12595 -207731,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)c(OC)c1,0,0.2567849,10728 -207752,Cc1ccccc1S(=O)Cc1ccc(C(=O)NCCN2CCOCC2)o1,0,0.19147848,14562 -207762,Cc1nn(CC(=O)N2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.065800145,22823 -207788,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCOCC3)n12,0,0.108187646,20609 -207798,CCC(C(=O)N1CCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.054418284,23128 -207800,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccccc4)nc(C)c3c2C)cc1,0,0.21171927,13252 -207802,CC(CC(=O)N1CCc2ccccc21)n1cccn1,0,0.1805717,15356 -207810,O=C(NCCc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.19351181,14425 -207844,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.18412851,15090 -207860,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)n2)cc1,0,0.44824046,4560 -207862,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.390298,5871 -207903,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)cc1,0,0.20661426,13583 -207909,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.76002115,649 -207912,CN(C)Cc1c(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)nnn1-c1nonc1N,0,0.6240392,1793 -207915,O=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.570846,2453 -207920,CCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.110397905,20471 -207923,Cc1nn(CCC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.17386404,15852 -207929,Cc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.13538249,18689 -207970,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.15956481,16892 -207981,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.12955627,19119 -207982,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.114076115,20221 -207983,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.08532513,21949 -207987,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.54628754,2832 -207989,CCOc1ccccc1NC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,0,0.51840854,3248 -207992,Cn1nc(C(=O)NCc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.24456623,11347 -208012,Cc1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.12449514,19465 -208017,Cc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c(C)c1,0,0.42025065,5137 -208018,CCC(C(=O)NC1CC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.11346901,20273 -208033,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1,0,0.34323078,7260 -208051,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccco1,0,0.27884123,9719 -208056,CCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1F,0,0.06272379,22903 -208061,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.14135358,18246 -208098,COc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.54961437,2787 -208128,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.17025396,16104 -208130,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.10982423,20506 -208134,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.30655926,8536 -208138,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1,0,0.2514166,10992 -208145,Cc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.14288923,18104 -208157,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCC3CCCO3)nnc12,0,0.14153837,18227 -208187,CCOC(=O)C1CCN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1,0,0.07623574,22407 -208188,CC1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.051271684,23201 -208189,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1,0,0.084140085,22003 -208195,CC1CCCN(CCCNC(=O)CN2C(=O)COc3ccccc32)C1,0,0.11314344,20302 -208198,CCOc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OC,0,0.12816511,19231 -208210,CCc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.15517195,17207 -208235,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4cccs4)nc(C)c3c2C)cc1,0,0.16342838,16614 -208264,CC1CCCN(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)C1,0,0.040655483,23344 -208270,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.34783083,7104 -208275,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.20889947,13434 -208298,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c[nH]1,0,0.19273025,14484 -208299,COc1cccc(CNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.20460887,13711 -208310,CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.18759142,14828 -208349,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCCc1ccccc1)OCC(=O)N2,0,0.12249074,19624 -208356,COc1cccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn34)CC2)c1,0,0.07923199,22275 -208359,CC1CCN(c2ccc3nnc(CCC(=O)N4CCCCC4)n3n2)CC1,0,0.020594565,23412 -208379,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1,0,0.12632665,19354 -208387,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.08212557,22117 -208394,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCC1,0,0.18864872,14744 -208415,COc1ccccc1CNC(=O)c1ccccc1C(=O)NC(C)(C)C(=O)NCc1ccccc1OC,0,0.2953778,8999 -208424,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.15910475,16920 -208438,C[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.35792542,6792 -208444,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1,0,0.07567516,22430 -208459,CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)CC1,0,0.101630606,20996 -208484,CCOc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)cc1,0,0.3351966,7523 -208486,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.07454285,22486 -208507,COc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1,0,0.31081972,8384 -208527,CCn1c(=O)c(CCC(=O)N2CCOCC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.12962061,19112 -208528,O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.08542203,21940 -208538,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC,0,0.31093633,8378 -208555,COc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1,0,0.19266476,14491 -208574,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(CC)ccc21,0,0.35498548,6861 -208588,CN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1,0,0.14329472,18077 -208608,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.159055,16925 -208618,Cc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3285998,7764 -208621,CC(C)OCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.15255322,17396 -208622,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC2CCCCC2)c(C)o1,0,0.19276981,14479 -208649,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1OC,0,0.060546394,22973 -208651,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1Cl,0,0.20849343,13452 -208656,Cc1ccc2oc(C(=O)Nc3nonc3C)c(C)c2c1,0,0.37213203,6378 -208662,CC(C)c1nc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)no1,0,0.11637991,20066 -208678,COc1ccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)cc1OC,0,0.08564535,21928 -208699,COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nc(C)sc3C)cc2)CC1,0,0.07729444,22363 -208714,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)C1=CC(=O)CC(C)(C)O1,0,0.22536272,12409 -208715,COc1ncccc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13465704,18740 -208721,Cc1ccccc1-c1nc(CN2CCC(C(=O)NC3CC3)CC2)c(C)o1,0,0.1858226,14953 -208722,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NC1CCCC1,0,0.17171472,15993 -208724,COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.49175233,3693 -208744,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.17831188,15531 -208749,O=C(NCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.15572873,17172 -208750,Cc1ccc(C)c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.08950466,21732 -208762,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1,0,0.12934893,19132 -208766,CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.16024843,16855 -208769,O=C1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCC3)ccc2N1,0,0.051803492,23185 -208774,Cc1c(C(C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cnn1C,0,0.33300653,7604 -208781,CC(C)(C)c1cc(NC(=O)c2cccs2)no1,0,0.22034156,12689 -208782,Cc1cc(C)nc(NC(=O)c2ccc(C)o2)n1,0,0.21712323,12915 -208805,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC4(CC3)OCCO4)=C2)c1,0,0.11945774,19835 -208815,COc1ccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c(F)c1,0,0.40086353,5594 -208823,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1,0,0.06490982,22843 -208845,Cn1nccc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.2580579,10674 -208850,CC(=O)c1ccc(OCc2cc(C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)no2)cc1,0,0.3283473,7772 -208877,CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.35493997,6863 -208888,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.320981,8036 -208908,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC1CC1,0,0.06885206,22719 -208912,CC(NC(=O)CS(=O)(=O)c1ccccc1)c1ccccc1,0,0.1708719,16055 -208923,COc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1OC,0,0.34940264,7051 -208938,CCOc1ccccc1NC(=O)CNC(=O)CNC(=O)Cc1ccccc1,0,0.17907707,15468 -208939,Cc1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1Cl,0,0.40421978,5512 -208949,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc(Cl)c1,0,0.25578266,10771 -208951,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccccc1C(F)(F)F,0,0.13696685,18580 -208956,CCc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.23668228,11772 -209005,Cc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1,0,0.13274908,18903 -209024,COc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1OC,0,0.12547094,19400 -209027,O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3Cl)o2)n[nH]1,0,0.30734232,8497 -209038,COc1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1OC,0,0.0402558,23349 -209046,Cc1ccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)cc1C,0,0.26329982,10434 -209047,CCC1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.2188115,12806 -209048,CC(C)c1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.3423134,7289 -209075,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.38252375,6052 -209087,CC1CCCCC1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.08056948,22209 -209114,CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.22308905,12531 -209116,CSc1cccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.13359018,18824 -209118,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1F,0,0.39618796,5725 -209157,CC(c1nccs1)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.19958694,14045 -209163,COc1ccccc1-c1sc2ccccc2c1-c1ccc(C(C)=O)cc1,0,0.90866864,90 -209186,COc1ccc(C)cc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.26460093,10376 -209192,COc1ccc(CCN2CC(C(=O)N(C)Cc3ccccc3OC)CCC2=O)cc1,0,0.09815317,21236 -209193,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1,0,0.43367618,4847 -209195,COC(=O)C1CCCCN1C(=O)c1cc(COc2cccc3cccnc23)on1,0,0.44976586,4533 -209207,Cc1cccc(N2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)c1C,0,0.14121988,18256 -209216,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)C1CC(C)(C)NC(C)(C)C1,0,0.06252101,22908 -209266,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3sccc3C)cc2)n1,0,0.1147657,20179 -209272,CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1,1,0.8268561,334 -209291,O=C(NCc1ccccc1)/C(=C\c1ccc(O)cc1)NC(=O)c1ccco1,0,0.13229159,18921 -209297,CC1CN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC(C)O1,0,0.2162414,12969 -209298,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)cc1,0,0.16909121,16189 -209299,CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C,0,0.25701436,10721 -209318,COc1ccccc1CN1CC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC1=O,0,0.17159264,16005 -209322,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.048236147,23242 -209329,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cc1,0,0.17355931,15875 -209361,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.8053959,429 -209374,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.17847052,15522 -209391,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1cccc(Cl)c1,0,0.23972076,11624 -209436,COc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.096103184,21358 -209448,O=C(c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)cc1)N1CCCC1,0,0.3589277,6757 -209455,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.14103793,18272 -209462,CCc1nc(SCC(=O)Nc2ccccc2C)n[nH]1,0,0.118568964,19897 -209475,CCCCc1nc2cc(C(=O)N3CCCCC3CC(=O)OCC)ccc2o1,0,0.11996092,19806 -209485,Cc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.119745225,19818 -209501,CCCCc1nc2cc(C(=O)NCc3nccn3CC)ccc2o1,0,0.20041028,13994 -209512,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.112909526,20318 -209528,Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.13126846,18986 -209530,Cc1cc(C)c(NC(=O)COc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.22275047,12550 -209531,CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.24303389,11431 -209538,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cn1,0,0.17373164,15864 -209542,COCC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.42129847,5115 -209554,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccc(Cl)cc1,0,0.4561777,4378 -209565,Cc1nn(C)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.10975494,20511 -209567,Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.07455408,22485 -209572,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.17076981,16063 -209581,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCN2CCOCC2)cc(OC)c1,0,0.06323439,22891 -209596,Cc1cccc(C)c1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.46071345,4292 -209597,Cc1cccc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.087276116,21848 -209600,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)s1,0,0.2128361,13182 -209605,COc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)c(OC)n1,0,0.2781706,9744 -209608,O=C(CCN1CCCO1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.09974096,21116 -209616,C[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1c(F)cccc1Cl,0,0.1231768,19570 -209617,CC1=C[C@@H](C)[C@@H](c2ccc(C(F)(F)F)cc2)OC1=O,0,0.27263236,10017 -209619,C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccccc1,0,0.15590504,17155 -209625,CCC1COCCS(=O)(=O)N1Cc1ccccc1,0,0.12167758,19689 -209639,O=S1(=O)CCOCCCN1Cc1ccccc1,0,0.09572708,21375 -209644,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.11990152,19809 -209653,O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.8699892,176 -209675,O=S1(=O)CCOCCN1Cc1ccccc1,0,0.101521656,21001 -209677,CC(C)NC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.15694058,17084 -209700,CC1CCCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)C1,0,0.07361724,22527 -209713,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1cc(OC)c(OC)c(OC)c1,0,0.24872412,11122 -209784,CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.18769217,14822 -209785,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.057103816,23065 -209786,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)c1,0,0.09688447,21319 -209812,CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1,0,0.20696735,13555 -209819,N/C(=N\OC(=O)CCC1CCCC1)c1ccc(Cl)cc1,0,0.22305632,12533 -209828,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.2541912,10857 -209829,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1,0,0.34113416,7335 -209843,O=C(CSc1n[nH]c(-c2ccccc2)n1)NC1CCCCC1,0,0.1251674,19426 -209871,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1nccs1,0,0.134766,18736 -209872,COc1cc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)cc(OC)c1OC,0,0.047502685,23255 -209888,CCn1ncc(S(=O)(=O)NCc2ccccc2Cl)c1C,0,0.31017616,8403 -209889,O=S(=O)(NCc1cccs1)c1ccc(Cl)s1,0,0.34002447,7370 -209900,COc1cccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.10343905,20894 -209902,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1,0,0.098345935,21218 -209926,CCn1cc(C(=O)N[C@H](C(=O)NCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.09985084,21107 -209927,CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.2615913,10517 -209931,CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O,0,0.14221944,18169 -209945,COc1cccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.085552335,21935 -209970,O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.16709162,16357 -209977,O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1,0,0.46524286,4201 -209982,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1,0,0.5020878,3502 -209985,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1,0,0.19463086,14342 -209996,Cc1nc2nc(CCNS(=O)(=O)c3ccc(Cl)cc3)cn2nc1C,0,0.26226673,10484 -210003,COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.06871887,22726 -210014,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1,0,0.10007474,21094 -210018,Cn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.20189406,13906 -210034,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.22884993,12191 -210050,CN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1,0,0.11873485,19887 -210059,Cc1occc1-c1nnc(SCC(=O)NC2CC2)n1C,0,0.07578046,22424 -210067,CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.2761699,9852 -210068,Cc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(C)c2)c1,0,0.42917803,4946 -210075,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.25130227,11000 -210080,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NCCCn3ccnc3)C2=O)c1,0,0.46223575,4263 -210081,Cc1c(C)c2ccc(OCC(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2oc1=O,0,0.15155432,17454 -210100,COc1cccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc4c(c32)COC(C)(C)C4)c1,0,0.32772413,7792 -210106,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2snnc2c1,0,0.2734808,9979 -210117,CC(NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.18510331,15007 -210124,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)c(OC)c1,0,0.05670734,23079 -210149,COc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.25978294,10587 -210150,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1,0,0.4323268,4881 -210151,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,0,0.51220757,3347 -210161,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,0,0.07130996,22623 -210162,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)nc2C)CC1,0,0.11960682,19827 -210178,O=C(COC(=O)CSc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.040798955,23342 -210180,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.043725893,23309 -210183,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2=O)c1,0,0.043946378,23305 -210187,CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.20190668,13905 -210199,COc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.130282,19059 -210220,O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.25884634,10642 -210223,N/C(=N\OC(=O)CCCc1ccccc1)c1ccccc1,0,0.24128947,11540 -210226,O=C(NC(=S)Nc1ccc(F)cc1)C1CCCCC1,0,0.2522915,10944 -210228,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCCCC1,0,0.24552503,11293 -210235,O=C(COc1ccc2ccccc2c1Br)N1CCCC1,0,0.20034027,14000 -210250,Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C,0,0.21542577,13020 -210251,CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C)cc1,0,0.107226126,20666 -210263,O=C(NCCc1ccccc1F)C1CC(=O)N(c2ccccc2)C1,0,0.100549296,21070 -210264,CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.63431567,1687 -210270,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.11570775,20118 -210289,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24646361,11251 -210304,O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1,0,0.21855508,12824 -210317,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-],0,0.2495173,11078 -210328,Cc1ccc(Cl)c(OCC(=O)Nc2cccnc2)c1,0,0.21952982,12745 -210335,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.18058296,15352 -210351,COc1ccccc1CC(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.36317673,6634 -210354,CCC(C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccccc1,0,0.17313692,15909 -210370,COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(OC)cc1Cl,0,0.26801744,10208 -210372,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.10167715,20991 -210375,Cc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1,0,0.113668084,20258 -210381,COc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)c(OC)c1,0,0.23548956,11825 -210391,N#Cc1ccc(-c2ccc(OCC(=O)Nc3cccnc3)cc2)cc1,0,0.3215585,8009 -210438,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.12832928,19219 -210453,COc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,0,0.18362698,15126 -210455,C=C(C)c1ccccc1,0,0.2926967,9114 -210463,CCc1cc(-c2nnc(SCC(=O)NC3CC3)n2C)cs1,0,0.08631859,21897 -210471,CC(NC(=O)c1ccc(Br)o1)C1CCCO1,0,0.12445702,19470 -210475,Cc1c(Cl)cccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15070224,17531 -210506,Cn1c(SCC(=O)Nc2ccccc2F)nnc1C1CCCCC1,0,0.107941,20625 -210512,CCn1cc(S(=O)(=O)NCCc2ccccc2OC)cn1,0,0.11886105,19878 -210530,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.12377313,19520 -210537,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)o2)cc1,0,0.20941842,13391 -210546,O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(Cl)c1,0,0.27145806,10075 -210548,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCc2ccccc2C1,0,0.28641558,9386 -210566,CC(C)c1ccc(NC2CCCN(C(=O)CCn3cnnn3)C2)cc1,0,0.11029691,20475 -210571,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccs1,0,0.21725522,12907 -210577,CC(C)C(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.13285542,18889 -210587,CCc1ccccc1NC(=O)CSc1nc(C)c(C)o1,0,0.23670827,11767 -210589,CCc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.13078657,19018 -210614,Cn1ncc(Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.13626646,18624 -210618,COc1ccc(C(=O)Nc2ccnn2C2CCN(C3CCC3)CC2)cc1,0,0.13780606,18510 -210619,O=C(NCCc1ccccn1)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.4512704,4493 -210622,CCOc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15860109,16959 -210639,CCn1cc(S(=O)(=O)Nc2cc(C)ccc2F)cn1,0,0.20544925,13661 -210681,CCCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1,0,0.28948066,9249 -210686,CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.17905432,15470 -210689,CCc1nc(C)c(C(=O)N2CCCC(C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1,0,0.34357956,7247 -210693,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1)C1CC1,0,0.10106206,21038 -210716,COc1ccc(NC2CCCN(C(=O)c3c(C)noc3C)C2)cc1,0,0.23651233,11782 -210728,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2OCC)c(=O)[nH]c1=O,0,0.08299335,22072 -210740,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.04720054,23259 -210748,COCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09052451,21677 -210749,COc1ccc(CC(=O)N(Cc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.24743299,11197 -210757,O=C(OCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.36219192,6664 -210765,CCN(Cc1ccncc1)C(=O)c1ccco1,0,0.116523564,20049 -210772,CCn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.10792791,20626 -210773,Cc1ccc(-c2nc(CNC(=O)c3cc(C)on3)cs2)cc1,0,0.2938031,9065 -210808,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCCCC1,0,0.099656746,21122 -210812,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1,0,0.09407973,21473 -210817,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.118036546,19949 -210819,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC(C)CC1,0,0.059961073,22991 -210820,CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1,0,0.30594468,8559 -210831,COc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,0,0.23979482,11621 -210840,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCCC1=CCCCC1,0,0.19165713,14551 -210846,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)cc1,0,0.52772033,3096 -210849,CSCCC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1,0,0.14484705,17958 -210854,COc1ccccc1NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.1330319,18877 -210869,O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(Br)cc1,0,0.2872699,9346 -210874,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1,0,0.5132571,3331 -210884,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.27105868,10092 -210892,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1OC,0,0.41995934,5142 -210897,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(-n2cnnn2)c1,0,0.10320711,20907 -210901,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCC(c3ccccc3)N(C)C)nc(CC(C)C)nc21,0,0.23502104,11847 -210907,CCOc1cccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1O,0,0.6552027,1506 -210934,O=C(NCc1ccco1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1,0,0.1065497,20704 -210940,C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.20244277,13866 -210943,COc1cccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)c1,0,0.12043159,19769 -210945,C=CCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.1426001,18130 -210961,COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21,0,0.18498176,15012 -210975,COc1cc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc(OC)c1OC,0,0.22822341,12232 -210978,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.09144662,21615 -210980,Cn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.16958821,16158 -210984,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,1,0.31417352,8255 -210987,CCC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1,0,0.120275944,19783 -211011,COc1cc(OC)cc(C(=O)NNC(=S)NC(=O)c2cccnc2)c1,0,0.16035281,16845 -211062,COc1ccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(OC)c1,0,0.34871,7071 -211072,CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1,0,0.65764946,1485 -211084,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)Cc1cccc2ccccc12,0,0.19340089,14433 -211093,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1Cl,0,0.17864536,15508 -211097,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.2296776,12150 -211116,CN1CCN(C(=O)/C(=C/c2cn(C)c3ccccc23)NC(=O)c2ccccc2)CC1,0,0.10679157,20690 -211117,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.0948106,21443 -211138,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.0567102,23078 -211145,COc1ccc(OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1,0,0.080402166,22214 -211162,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.09298981,21538 -211175,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OCC,0,0.17510435,15759 -211184,CC12CCC(=O)N1C(C(=O)Nc1cccc(F)c1)CS2,0,0.08433793,21992 -211185,Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)nc1,0,0.121275626,19716 -211203,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccoc2)C1,0,0.16357674,16600 -211209,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1,0,0.56119347,2605 -211217,Cc1cc(C)c(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C,0,0.20294581,13840 -211239,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1snnc1C,0,0.2507321,11028 -211240,O=C(COc1ccccc1)NC1CCCN(Cc2ccccc2F)C1,0,0.1795831,15428 -211241,COc1ccccc1C(=O)N1CCN(C(=O)c2oc3ccc(C)cc3c2C)CC1,0,0.46796763,4143 -211251,CCOc1ccc2oc(C(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.33948535,7389 -211282,CCC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.24803033,11164 -211304,Cc1ccc(C)c(OCc2cc(C(=O)N3CCc4sccc4C3)no2)c1,0,0.6243332,1791 -211314,COc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,0,0.5563938,2687 -211318,CCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OCC,0,0.22759633,12266 -211334,COCC1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)CC1,0,0.13043737,19045 -211355,Cc1cc(NC(=O)C(C)SCC(=O)OCc2c(Cl)cccc2Cl)no1,0,0.19334443,14435 -211361,Cc1cccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1,0,0.35538608,6852 -211372,CC(C)Cc1cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)n(C)n1,0,0.1746329,15796 -211381,O=C1CCCCN1CCCC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.05831284,23031 -211383,COCCCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.085030615,21965 -211386,O=C(c1cnccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.17494397,15773 -211432,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.2892273,9263 -211436,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.29340893,9087 -211439,O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCC1,0,0.13274606,18904 -211458,O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccccc1)c1ccco1,0,0.20587495,13631 -211460,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cnn(C(C)C)c2)C1,0,0.20948645,13386 -211463,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cncs2)C1,0,0.18663733,14886 -211465,CCN(CCn1cccn1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.060684994,22966 -211475,N#Cc1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.14301209,18093 -211478,Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1963428,14236 -211484,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCCN2CCCCC2=O)C1,0,0.090288654,21691 -211501,Cc1ccc(OCc2cc(C(=O)N(C)CCc3ccccn3)no2)cn1,0,0.27498618,9912 -211508,COc1cc(C)ccc1OCc1cc(C(=O)N(C)CCCN2CCOCC2)no1,0,0.20897609,13428 -211524,CCc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.15280983,17375 -211532,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1,0,0.49875984,3571 -211540,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16259745,16678 -211541,COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1C,0,0.4299955,4925 -211558,O=C(NC1CCSc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.26505256,10354 -211560,N#Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.1304223,19048 -211564,CN(CCOc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.094080076,21472 -211574,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1,0,0.31356347,8276 -211575,CC1CCCN(C(=O)c2cc3ccccc3cc2O)C1,0,0.14143541,18236 -211578,Cc1cccc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.09727134,21293 -211581,O=C(NCCC1=CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.14904186,17648 -211589,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2)NC(=O)NC1C,0,0.26112503,10533 -211594,CC(NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(S(N)(=O)=O)cc1,0,0.23507631,11844 -211596,Cc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.42115223,5118 -211597,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.30082133,8770 -211608,COCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1,0,0.07983999,22246 -211611,CN(C)c1cccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.0665043,22806 -211628,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.1162501,20076 -211652,COc1ccc(NC2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)cc1,0,0.26151332,10521 -211663,CSc1ncccc1C(=O)N1CCCC(Nc2ccc(C)c(C)c2)C1,0,0.25725994,10709 -211689,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cn4c(C)cccc4n3)C2)CC1,0,0.33555737,7509 -211692,COc1ccccc1CN1CC(C(=O)N(C)Cc2[nH]c3ccccc3c2C)CCC1=O,0,0.27051473,10107 -211704,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)nc1,0,0.13151534,18969 -211706,CN(CCC1CCOCC1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.13371654,18813 -211710,CCOc1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1,0,0.33135295,7666 -211772,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1,0,0.73110896,839 -211778,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1,0,0.09414523,21469 -211810,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.41977385,5145 -211837,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.20296758,13837 -211840,CC(c1ccon1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.4734207,4032 -211843,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.109764606,20509 -211844,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.14132117,18248 -211859,COCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12261139,19613 -211871,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCOC2=O)cc1,0,0.32641155,7833 -211885,CCn1nc(C(=O)NNC(=O)CCOc2cc(C)ccc2C)c2ccccc2c1=O,0,0.23840907,11678 -211892,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.09385906,21488 -211895,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccco2)cc1,0,0.23221359,11991 -211900,O=C(COC(=O)c1ccco1)NCCNC(=O)COC(=O)c1ccco1,0,0.08254409,22094 -211904,O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14875814,17680 -211930,CCCCOc1c(Cl)cc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC,0,0.39451492,5759 -211941,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n(C)n1,0,0.35267097,6942 -211957,COc1cc(F)ccc1CN1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.53315556,3018 -211961,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCC2)c(OC)c1,0,0.045038957,23292 -211975,COc1ccc(Cc2nc3ccc(C(=O)N4CCOCC4)cc3o2)cc1,0,0.35023403,7023 -212020,Cc1cccc(N2CCN(C(=O)c3cc(COc4ccc(F)c(F)c4)on3)CC2)n1,0,0.49096695,3702 -212050,Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)oc2c(F)cccc12,0,0.2547615,10826 -212056,COCC1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.44901237,4547 -212058,O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1ccncc1,0,0.15426567,17269 -212079,O=C(NCCC1=CCCCC1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.40059292,5609 -212084,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)c(OC)c1,0,0.12824367,19227 -212128,CCN(Cc1ccccc1)C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.10342447,20895 -212160,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)cc1C,0,0.23716024,11743 -212173,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)n1,0,0.083715625,22035 -212185,O=C(NC1CCc2ccccc21)c1cc(COc2cncc(Cl)c2)on1,0,0.4849872,3822 -212186,COCC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.21951543,12746 -212196,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1,0,0.21070652,13319 -212197,COc1ccccc1CN1CC(C(=O)N2CCCCO2)CCC1=O,0,0.10800346,20620 -212201,CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.22763395,12263 -212239,Cc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cccn12,0,0.22358117,12505 -212240,Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2cccn12,0,0.06297705,22897 -212241,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.13971154,18363 -212243,Cc1nn(C)c(Cl)c1CN1CCCC(C(=O)Nc2cccc(-n3cccn3)c2)C1,0,0.3040228,8632 -212244,CC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3ccc(F)cc3)ccc2o1,0,0.09820712,21229 -212245,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC,0,0.064441405,22855 -212246,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3ccc(C(C)=O)cc3)c2C)cc1,0,0.32675934,7822 -212267,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)NCc3ccccc3)cc12,0,0.27364403,9974 -212273,COc1ccccc1C(=O)C1CCCN(C(=O)c2cnn(C(C)C)c2)C1,0,0.15882987,16942 -212281,CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.09160392,21602 -212294,COc1cccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.2559086,10765 -212308,COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1,0,0.34189814,7298 -212313,Cc1ccc(S(=O)(=O)NCCN=Cc2ccc(N(C)C)cc2)cc1,0,0.3621956,6663 -212323,Cc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1,0,0.17497331,15771 -212354,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCC3)C2)cc1OC,0,0.10463478,20816 -212362,COc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1,0,0.11816389,19939 -212363,CC(C)(O)C#Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.18193011,15260 -212378,CN1CCN(CCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.23092219,12072 -212386,COc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1,0,0.24496005,11322 -212395,CC1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.1682119,16256 -212397,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc(C)c1C,0,0.322903,7959 -212400,O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,0,0.18057638,15355 -212405,O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.22776397,12257 -212408,CCN1CCN(C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)CC1,0,0.06831805,22738 -212410,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2cncn2)cc1,0,0.1029953,20917 -212429,O=C(OCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.18227895,15227 -212442,Cc1cc(C)cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.18090832,15326 -212463,COc1ccc(C(=O)NCCCOC(=O)c2ccc(OC)cc2)cc1,0,0.20807016,13481 -212467,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)cc1,0,0.12182035,19680 -212473,CN(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1,0,0.2696853,10139 -212475,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,0,0.17980833,15413 -212486,CCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.12158928,19695 -212497,CC(C)Oc1cc(C(=O)NC2CCCCC2)c2ccccc2n1,0,0.48915392,3754 -212518,COc1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.13373663,18809 -212520,COc1cccc(C(=O)Nc2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)c1,0,0.18194792,15258 -212525,O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCCN1CCOCC1,0,0.49607116,3621 -212547,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1,0,0.115456104,20134 -212551,CCOc1cc(CNCc2ccccc2)ccc1OCC(=O)NC1CCCCC1,0,0.39766267,5689 -212552,O=C(NNC(=S)NCc1ccco1)c1ccccc1Br,0,0.21703227,12922 -212557,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)c1C,0,0.174043,15841 -212559,O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])o1,1,0.71938604,938 -212568,Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.16867638,16222 -212584,CN(C)S(=O)(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.0657795,22825 -212586,COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1,0,0.2704575,10108 -212588,CC1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.06138436,22946 -212592,CC(C)Oc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.19074427,14609 -212595,CN(C(=O)COc1ccc(Cl)cc1Br)C1CCCCC1,0,0.20639229,13597 -212603,Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)no1,0,0.813207,393 -212630,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)c1,0,0.07457493,22481 -212657,CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.23572336,11815 -212671,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.07936803,22269 -212688,CN(CCC1CCOCC1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.22586028,12377 -212689,Cc1nn(C)cc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.14883171,17667 -212692,O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.52305377,3167 -212709,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1,0,0.19133201,14573 -212710,Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.09759781,21271 -212787,CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,1,0.92035836,72 -212801,CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1,0,0.121359006,19711 -212819,CN1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.24692613,11231 -212822,O=C(O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1,0,0.30180222,8730 -212834,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)s1,0,0.54344034,2887 -212874,O=C(COc1ccc2ccccc2c1)Nc1ccc(Br)cc1C(=O)O,1,0.33240455,7631 -212877,O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.30900937,8429 -212883,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.121960856,19671 -212914,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09434838,21460 -212928,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1ccc(C)o1,0,0.131559,18967 -212929,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3Cl)c2)CC1,0,0.2427329,11446 -212930,Cc1ccc(C(=O)NCc2nc3ccccc3[nH]2)o1,0,0.27724242,9789 -212942,O=C(NCCC1=CCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.1252123,19420 -212960,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(OC)cc3c2C)c(=O)[nH]c1=O,0,0.13553274,18676 -212972,Cc1onc(-c2ccccc2)c1C(=O)N1CCCC(C(F)(F)F)C1,0,0.19427921,14365 -212985,C=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.060055107,22988 -212997,O=C(NCCc1ccccc1)c1ccccc1SCC(=O)N1CCCC1,0,0.11271583,20334 -213022,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1CCC1,0,0.14894797,17657 -213032,O=C(CSc1nncs1)Nc1nnc(-c2ccccc2)o1,0,0.17932838,15449 -213044,O=C(NNC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1O,0,0.56379616,2564 -213055,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c1,0,0.18466839,15039 -213059,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.4693791,4113 -213069,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.4555576,4397 -213076,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC,0,0.16229819,16702 -213091,COc1ccc(NS(=O)(=O)c2ccc3oc(SC(C)C(N)=O)nc3c2)cc1,0,0.31123325,8368 -213102,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12,0,0.15132752,17473 -213108,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,0,0.1942335,14366 -213128,COc1cc2c(cc1OC)C(C)N(C(=O)c1sccc1C)CC2,0,0.51860833,3245 -213139,CC1CN(C(=O)CCNC(=O)c2ccccc2Cl)CC(C)O1,0,0.08145344,22154 -213180,O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O,0,0.47628707,3976 -213191,CCc1cc(C(=O)Nc2ncccc2O)sc1C,0,0.34255138,7285 -213200,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1,0,0.09367079,21499 -213210,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(C)cn1,0,0.1056526,20753 -213215,O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.07015384,22677 -213216,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)nnn2-c2nonc2N)cc1,0,0.560672,2619 -213254,O=C(COc1ccccc1)Nc1ccncc1Cl,0,0.15854967,16964 -213261,CCc1nnc(NC(=O)CCC(=O)Nc2ccc(OC)cc2OC)s1,0,0.08967584,21722 -213263,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1,0,0.14465961,17970 -213273,O=C1C(=O)N(CCN2CCOCC2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.19723578,14180 -213276,C[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.19035281,14633 -213299,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.15250695,17397 -213305,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.08199894,22126 -213307,CN(CC(=O)Nc1ccccc1Br)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.12672259,19331 -213315,COc1cccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)c1,0,0.32551178,7867 -213320,COc1cccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)c1,0,0.31293264,8296 -213322,COc1cccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)c1,0,0.43276045,4867 -213346,CC(C)C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.31397626,8262 -213364,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12,0,0.3536659,6909 -213369,COCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21,0,0.45982063,4307 -213398,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.9689993,4 -213403,COc1ccccc1C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.15984447,16873 -213405,Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C,0,0.25704038,10719 -213406,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1,0,0.087093696,21860 -213424,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1,0,0.25944367,10605 -213432,COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.21067885,13321 -213437,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.18294887,15184 -213438,Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C1CCCCC1,0,0.09158085,21603 -213440,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.11566526,20121 -213443,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.3244111,7908 -213462,CCCc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.31975293,8076 -213466,CN(Cc1c(C(=O)N/N=C/c2cc(F)ccc2F)nnn1-c1nonc1N)C1CCCCC1,0,0.3490911,7060 -213485,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccncc1,0,0.356351,6831 -213486,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC1CCCO1,0,0.075773165,22425 -213488,COc1cccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)c1,0,0.7271028,882 -213502,CC(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.3651986,6568 -213509,CC(C)[C@@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.18491933,15018 -213516,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1,0,0.08588881,21916 -213535,Cc1cc(C)cc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1,0,0.26120928,10530 -213537,Cc1ccc(C)c(OCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.11964373,19823 -213538,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.9645625,5 -213557,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCc1ccccn1,0,0.61391866,1917 -213562,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.05171707,23188 -213564,Cc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.24920937,11093 -213570,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,0,0.2957228,8983 -213575,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1,0,0.036841027,23375 -213577,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1,0,0.045941133,23272 -213591,Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1C,0,0.18810216,14789 -213597,N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.44846827,4557 -213601,CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.58907306,2186 -213607,CN(C)Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1nonc1N,0,0.6231859,1804 -213617,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1,0,0.45240492,4473 -213623,Cc1c(OC(C)C(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCC3,0,0.27890778,9717 -213625,COc1cccc2[nH]c(C(=O)NCCCN3CCCC3=O)cc12,0,0.12011912,19794 -213627,CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21,0,0.6482638,1564 -213630,CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.08009883,22236 -213637,COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C,0,0.04679764,23263 -213646,CC(C)[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.19613197,14252 -213665,O=C(COc1ccc(Br)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.110552944,20462 -213685,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3)CC1)CC2,0,0.109056406,20552 -213689,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccncc1,0,0.20059706,13983 -213740,CCCCCN(C(=O)CCC(=O)OCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.3123092,8331 -213741,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cn1,0,0.110569894,20460 -213756,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCc4ccccn4)ccc23)cc1,0,0.51999986,3218 -213765,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.08697148,21866 -213766,C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.17037502,16098 -213782,O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccccc1-c1ccccc1,1,0.8004222,449 -213793,O=C(O)CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S,0,0.75907576,656 -213799,COc1cccc(CNC(=O)c2ccccc2-c2ccccc2)c1,0,0.5306429,3062 -213828,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2c1C(=O)CCC2,0,0.21942502,12752 -213840,CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.23192653,12007 -213845,Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.11344329,20277 -213848,O=C(NCCCN1CCOCC1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1,1,0.8525361,244 -213850,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)[C@]31C,0,0.24298874,11433 -213852,O=C(NC1CC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.13673975,18595 -213876,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.14040528,18319 -213889,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C,0,0.2214667,12625 -213907,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCC3)ccc12,0,0.18365456,15123 -213948,CCN(C(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1)C1CCS(=O)(=O)C1,0,0.06438672,22858 -213960,COc1ccc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1,0,0.49849713,3579 -213983,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ncccc1O,0,0.12901518,19169 -214026,COc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1OC,0,0.10973486,20513 -214027,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)n[nH]1,0,0.16478114,16506 -214038,CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)cc1,0,0.23060733,12092 -214052,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12,0,0.35766244,6800 -214055,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.28293902,9545 -214065,CS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.08157076,22150 -214076,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1,0,0.60566103,2012 -214079,CCOc1cccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)c1,0,0.454626,4423 -214083,CCCCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.15348074,17316 -214084,CC(=O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.12827456,19222 -214097,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccn1,0,0.11390951,20235 -214104,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)CC2,0,0.2741793,9954 -214106,CCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O,0,0.15147853,17463 -214128,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.11331072,20285 -214145,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1C(F)(F)F)C1CCCO1,0,0.20749141,13522 -214152,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.56376827,2565 -214169,COc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)cc1Cl,0,0.23208523,11999 -214174,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)cc1,0,0.4001302,5621 -214175,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c(OC)c1,0,0.5419537,2904 -214183,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)s1,0,0.14921269,17641 -214194,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.2561375,10753 -214201,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1,0,0.5144489,3316 -214203,CCOc1cccc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)c1O,0,0.46158847,4270 -214226,Cc1cc(OCC(=O)NCCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.15930493,16908 -214231,COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N(C)C)o1,1,0.8978252,115 -214234,CCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.21403904,13108 -214254,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.25516993,10806 -214263,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.1583371,16985 -214270,COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08772866,21828 -214272,CC(OC(=O)CCOc1ccccc1)C(=O)Nc1ccc(Cl)cn1,1,0.20921075,13407 -214282,CCOc1ccc(C(=O)NCC(=O)NCCCSc2ccccc2)cc1OCC,0,0.10011193,21090 -214315,COc1ccc(NC(=O)CCCC(=O)OCC(=O)c2cccc(OC)c2)cc1,0,0.07950812,22261 -214324,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.32265845,7969 -214329,CCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.4376936,4762 -214346,CCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.17672522,15650 -214368,Cc1cccc(NC(=O)c2ccc3nccnc3c2)n1,0,0.3155374,8212 -214387,COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O,0,0.28345114,9522 -214393,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Cl)cc1,0,0.46799895,4142 -214398,Cc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1,0,0.2250774,12428 -214404,Cc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.49723953,3605 -214405,COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.13508762,18708 -214461,Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.19165024,14552 -214463,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.13891305,18414 -214465,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)c(Br)c1,0,0.26413316,10400 -214476,COc1cccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)c1,0,0.4207957,5123 -214483,CCN(CC)C(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21,0,0.1462969,17852 -214510,CC1CCCCN1C(=O)c1c([N+](=O)[O-])cnn1C,0,0.13745213,18537 -214515,Cn1cc(Br)c(C(=O)N2CCCCCC2)n1,0,0.120871365,19740 -214532,O=NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.12579817,19384 -214539,COC(=O)c1ccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)cc1,0,0.31022212,8399 -214557,CC1CCN(C(=O)CNC(=O)CNC(=O)Cc2ccccc2)CC1,0,0.049605094,23226 -214592,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C,0,0.16981198,16140 -214593,CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.18340819,15146 -214596,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.21487975,13053 -214600,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1C,0,0.3276068,7798 -214631,CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C(N)=O)CO1,0,0.25398076,10870 -214643,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1,0,0.17732504,15592 -214650,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c12,0,0.19693351,14200 -214652,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1ccc(Br)cc1,0,0.102313645,20953 -214691,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1,1,0.9159538,79 -214698,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12,0,0.3546703,6875 -214727,Cc1cc(OCC(=O)Nc2ccccc2C(N)=O)c2c(C)cc(=O)oc2c1,0,0.25033724,11050 -214745,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.08091564,22181 -214746,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccccc1Cl,0,0.1187649,19886 -214747,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)c(C)c(=O)oc4c3C)CC2)cc1,0,0.24088886,11564 -214753,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(Cl)cc1,0,0.18540186,14983 -214762,COc1cccc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.12973571,19097 -214773,CC(NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1ccc(S(N)(=O)=O)cc1,0,0.18932812,14707 -214780,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1cccnc1,0,0.3206634,8048 -214781,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Br)s1,0,0.32358786,7932 -214790,Cn1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)n1,0,0.24255322,11453 -214791,Cn1ncc(Br)c1C(=O)N1CCCCCC1,0,0.11752775,19992 -214805,CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1,0,0.23225443,11988 -214813,COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4cccc(C)c4nc32)cc1,0,0.9564351,9 -214819,COc1cccc(CNC(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.3597235,6737 -214853,Cc1c(C)c2ccc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2oc1=O,0,0.35938463,6747 -214857,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCCN4CCOCC4)ccc23)cc1,0,0.26722318,10236 -214867,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCn3ccnc3)c12,0,0.14724045,17771 -214890,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.13276923,18899 -214892,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1C,0,0.20129955,13938 -214907,CC(C)c1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.15276581,17378 -214931,COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1OC,0,0.30010507,8804 -214935,CC(C)(CNC(=O)CCC1CCCC1)CNC(=O)CCC1CCCC1,0,0.114412144,20201 -214941,CCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.18011987,15391 -214947,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc1,0,0.19212054,14523 -214953,Cc1cccc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1C,0,0.24132262,11532 -214958,CCCCOc1ccc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.1327517,18901 -214982,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)CC(NC(C)=O)c1ccccc1,0,0.1546028,17245 -214985,CCOc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1,0,0.37159327,6397 -214995,COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.18107136,15313 -214996,O=C(Nc1cccc(-n2cnnn2)c1)c1ccccc1Br,0,0.21186474,13243 -215018,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccccc1,0,0.127822,19254 -215075,O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1,1,0.7283325,872 -215080,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1,0,0.29187357,9149 -215091,O=C(C1CCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.1735992,15870 -215098,COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,1,0.78606665,515 -215105,Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,1,0.8493866,257 -215113,CCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.22710182,12297 -215118,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)c(Cl)cc12,0,0.06745974,22767 -215126,COCCNc1oc(/C=C/c2ccccc2OC)nc1S(=O)(=O)c1ccccc1,1,0.86698544,188 -215143,COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1,0,0.19310038,14452 -215145,COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1,0,0.091374084,21620 -215172,COc1cc(CCC(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.15791361,17014 -215183,CCn1c(=S)sc2c(=O)n(CC(=O)NC(C)CCc3ccccc3)c(C)nc21,0,0.33697563,7466 -215184,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cnc(Cl)c(Cl)c1,0,0.39855897,5654 -215188,CCN(C(=O)C(C)N1C(=O)/C(=C/c2ccco2)SC1=S)C1CCS(=O)(=O)C1,0,0.13566363,18668 -215212,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.110607766,20457 -215214,COc1ccccc1CCNS(=O)(=O)c1cn(C)nc1C,0,0.10120992,21024 -215244,COc1ccccc1CNC(=O)Cn1ccsc1=N,0,0.13080895,19014 -215250,COc1ccc2oc(C(=O)N(C)CCOc3ccc(Cl)cc3)c(C)c2c1,0,0.5584706,2656 -215263,CSc1cccc(N2CC(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)c1,0,0.11841353,19913 -215266,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.07719695,22371 -215267,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1,0,0.19547012,14288 -215270,Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2ccccc21,0,0.12423286,19488 -215279,COc1cc2ccccc2cc1C(=O)N1CCN(C(C)=O)CC1,0,0.1398518,18353 -215297,CC(C)C(C(=O)Nc1ccncc1)c1ccc(Cl)cc1,0,0.15360983,17311 -215310,COc1ccc(C(=O)OCCCOC(=O)c2ccc(OC)cc2OC)c(OC)c1,0,0.2986985,8866 -215314,CC(=O)CCSc1ncnc2sc(-c3ccccc3)cc12,0,0.5774809,2356 -215321,CC(=O)c1ccc(OCCCC(=O)NCCc2ccccc2)cc1,0,0.117836274,19960 -215326,CCCCCC(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O,0,0.11143797,20411 -215358,COc1ccc2oc(C(=O)OCC(=O)Nc3ccccc3)c(C)c2c1,0,0.3936405,5769 -215386,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1,0,0.09096319,21644 -215391,Cc1cccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1,0,0.37817436,6197 -215412,Cc1c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cccc1[N+](=O)[O-],0,0.3046181,8608 -215413,O=C(NCCc1ccc(Cl)cc1)C1(c2ccccc2)CC1,0,0.3531504,6922 -215424,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4c(C)cccc4s1)(C3)C2,0,0.40786293,5420 -215436,COc1ccc(C(CNC(=O)Cn2c(=O)oc3ccccc32)N(C)C)cc1,0,0.16554141,16451 -215439,COc1ccc2oc(C(=O)N(C)Cc3ccc(OC(F)F)cc3)c(C)c2c1,0,0.661964,1443 -215443,CC(C)(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.16039059,16842 -215464,Cn1ccsc1=NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,1,0.42984185,4932 -215473,COC(=O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.13884243,18421 -215482,COc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OC,0,0.23024277,12110 -215486,O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC1C=CS(=O)(=O)C1,0,0.41306645,5302 -215491,O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccco1,0,0.40620494,5463 -215494,CCc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.34544164,7187 -215501,O=C(c1cc(Br)c(Br)s1)N1CCN(c2ccccn2)CC1,0,0.26535282,10327 -215507,O=C(NCCc1ccc(Cl)cc1Cl)c1ccc2nc[nH]c2c1,0,0.45503488,4411 -215515,COc1ccc(CN2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.13872415,18428 -215516,O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.43727845,4770 -215525,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc2)no1,0,0.12297034,19589 -215546,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.054081477,23132 -215565,Cc1cc(C)n2nc(CC(=O)NNC(=O)COc3ccccc3)nc2n1,0,0.09243506,21561 -215569,Cc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)s1,0,0.15150253,17460 -215577,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12,0,0.2331023,11937 -215597,COc1ccccc1NS(=O)(=O)NC(=O)c1c(C)[nH]c2ccccc12,0,0.38380325,6025 -215599,CC(C)=CCOc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.3461093,7166 -215601,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.19329682,14440 -215604,Cc1c(C)c2ccc(OCC(=O)Nc3nccs3)cc2oc1=O,0,0.26662073,10261 -215606,CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1,0,0.096469186,21346 -215612,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCCCC3)C(C)C)CC2)cc1,0,0.08626407,21901 -215617,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,0,0.23370709,11913 -215649,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.1136977,20256 -215650,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.115737975,20115 -215669,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.33821884,7426 -215692,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.21013379,13350 -215700,CC(C)CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.08035719,22215 -215709,COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1,0,0.056802496,23074 -215735,Cc1ccc(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1,0,0.276962,9801 -215740,O=C(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)nc(Cl)c1,0,0.36175758,6677 -215745,CSCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.12262526,19612 -215787,CCOc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.29450998,9030 -215792,CSc1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.0832404,22059 -215804,Cc1cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.33343425,7584 -215809,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1,0,0.27216667,10037 -215825,CC(NC(=O)[C@H](C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1,0,0.14670366,17822 -215835,COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1,0,0.17783137,15552 -215841,C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12,0,0.10075575,21055 -215846,COc1cccc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.09381842,21490 -215847,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.27797684,9748 -215854,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(F)c1,0,0.222686,12552 -215867,CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.170092,16117 -215880,CCOc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OCC,0,0.15440686,17259 -215905,COc1ccc(F)cc1S(=O)(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.13143574,18974 -215925,C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1c(=O)[nH]c2ccccc2c1=O,0,0.16776623,16298 -215926,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1,0,0.2638904,10409 -215945,Cc1c(C(=O)Nc2nonc2-c2ccc(F)cc2)oc2ccc(F)cc12,0,0.62484586,1786 -215951,CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.102295704,20954 -215968,CCCCOc1ccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.15824966,16990 -215971,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.23990873,11616 -215972,COc1ccccc1N1C(=NC(=O)C(C)Oc2ccccc2)SC2CS(=O)(=O)CC21,0,0.18072258,15342 -215975,COc1ccccc1CN1C(=NC(=O)C2CCCCC2)SC2CS(=O)(=O)CC21,0,0.100633405,21066 -215977,COC(=O)C1CCN(C(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1,0,0.053636096,23141 -215989,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCC1,0,0.07405906,22510 -216002,O=C1CN(C(=O)NCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.086816125,21872 -216026,CCOc1ccc(CCNC(=O)/C=C/c2ccco2)cc1OCC,0,0.23800057,11704 -216043,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.15080222,17522 -216048,COc1ccc(-c2n[nH]c3c2CN(C(=O)c2ccc(F)cc2)CC3)cc1,0,0.6710243,1356 -216053,COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1)CCS3,0,0.49264017,3671 -216055,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3)Nc1ccccc1,0,0.3532419,6920 -216061,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)C1CCCCC1,0,0.14359218,18049 -216065,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.09257065,21551 -216083,CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.082533985,22096 -216099,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.121557735,19698 -216107,Cc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.29540965,8997 -216109,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.2939978,9057 -216134,Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CC1,0,0.2023831,13873 -216136,O=C(Nc1nccs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14157572,18224 -216152,COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1OC,0,0.27818245,9742 -216163,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1,0,0.14660105,17831 -216172,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.21900061,12781 -216184,CC(=O)Nc1cccc(C(=O)OC2CCOC2=O)c1,0,0.16536808,16462 -216204,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc12,0,0.42802516,4974 -216223,Cc1cccc(-c2noc(CN(C)C(=O)COc3ccccc3)n2)c1,0,0.19854845,14109 -216243,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1,1,0.5342969,3002 -216249,Cc1c(C)c2cc(Cl)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2oc1=O,0,0.33791953,7436 -216254,CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.13052268,19035 -216267,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.07827507,22323 -216286,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccon1,0,0.13916135,18403 -216288,CCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)csc1C,0,0.48596656,3803 -216290,COc1cccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,0,0.5083574,3396 -216315,O=C(Nc1ccc2c(c1)CCC2)Nc1ccc(F)cc1F,0,0.34839106,7083 -216342,COc1cc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1O,0,0.56289357,2579 -216343,Cc1ccc(NC(=O)Nn2cnnc2)cc1,0,0.1667076,16387 -216360,COc1ccc(NC(=O)NN2CCN(C)CC2)cc1,0,0.16809538,16262 -216361,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.27737102,9782 -216396,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccncc1,1,0.35079992,7004 -216398,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.21655625,12949 -216403,CSc1ccccc1NC(=S)NC1CCCC1,0,0.1869355,14866 -216414,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12,0,0.44281578,4657 -216428,COc1ccc(/C=N\NC(=O)C2CCCC2)cc1Br,0,0.28198764,9589 -216430,CCOc1cccc(/C=N/NC(=O)C2CCCC2)c1O,0,0.33701336,7464 -216432,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1C,0,0.44061583,4705 -216433,O=C(N/N=C\c1cccnc1)c1ccc(Cl)s1,0,0.41726395,5204 -216441,Cc1ccc2occ(/C=N/NC(=O)c3ccncc3)c(=O)c2c1,0,0.4007526,5598 -216442,COc1cc(C(=O)N/N=C/c2ccc3c(c2)c2ccccc2n3C)ccc1O,1,0.8873707,144 -216446,Cc1ccc2occ(/C=N/NC(=O)c3ccc(O)cc3)c(=O)c2c1,0,0.65519345,1507 -216451,CCCCc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.19663571,14213 -216461,C=CCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.08403232,22009 -216469,CC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.14276358,18115 -216479,S=C(Nc1ccc(Br)cc1Cl)N1CCCC1,0,0.22125834,12632 -216480,CCC(C(=O)N/N=C/c1cccnc1)c1ccccc1,0,0.25207198,10955 -216481,COc1cc(/C=N\NC(=O)CC#N)ccc1OC/C=C/c1ccccc1,0,0.38767466,5935 -216496,Nc1ccc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1,0,0.8108271,403 -216518,N#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12,1,0.69733906,1124 -216527,C/C(=N\NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1cccnc1,0,0.69199777,1171 -216531,C/C(=N/NC(=O)c1ccc(Br)s1)c1cccnc1,0,0.2899546,9227 -216538,Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C,0,0.85847676,217 -216548,O=C(Nc1ccncc1)Nc1cccc(Cl)c1,0,0.27060956,10101 -216554,COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c(OC)c1,0,0.7042746,1072 -216556,O=C(NN=C1CCCC1)c1ccc(O)cc1O,0,0.24453034,11349 -216560,Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1,0,0.7813902,541 -216561,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1,0,0.6003331,2073 -216564,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccncc1,0,0.3114681,8362 -216573,COC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C,0,0.25708595,10717 -216594,Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.27830377,9734 -216599,C/C(=N\NC(=O)Cc1ccccc1)c1ccc(Cl)s1,0,0.2899123,9229 -216601,COc1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.31734052,8160 -216602,Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.24838968,11144 -216622,COc1ccc(C)cc1NC(=O)NNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.18973038,14677 -216626,Cc1c(NC(=O)Nc2ccc(F)cc2F)c(=O)n(-c2ccccc2)n1C,0,0.123109855,19577 -216661,O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2,0,0.113343224,20283 -216678,Cc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.54413927,2872 -216687,O=C(NN=C1CCCCCC1)c1ccc(Cl)s1,0,0.33249316,7626 -216691,COc1ccc(C(=O)NN=C2CCCC2)c(OC)c1,0,0.17862573,15510 -216706,COc1ccc(NC(=S)Nc2cccc3ccccc23)cc1OC,0,0.3596726,6739 -216720,COc1ccc(/C=N\NC(=O)c2ccccc2F)cc1COc1ccc(F)cc1,0,0.6877656,1211 -216721,O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1,0,0.3032208,8675 -216727,O=C(Nc1ccon1)Nc1cc(Cl)ccc1Cl,0,0.47671348,3972 -216731,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(O)cc(O)c1,0,0.6738768,1334 -216742,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1,0,0.26114154,10532 -216744,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1Cl,0,0.078132756,22329 -216753,COc1ccc(C(=O)N/N=C\c2ccoc2)cc1,0,0.27397037,9962 -216754,COc1ccc(C(=O)N/N=C\c2coc3ccc(C)cc3c2=O)cc1,0,0.64263314,1620 -216779,COc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.18999441,14653 -216786,O=C(CCc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,0,0.19956677,14047 -216820,Cc1c(NC(=O)Nc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.34304404,7270 -216839,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1,0,0.26424533,10392 -216841,O=C(NCCCCc1ccccc1)Nc1ccc(F)cc1,0,0.2530194,10909 -216844,Cc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.264891,10367 -216865,CCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.22281976,12542 -216867,CC(C)c1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.315903,8199 -216884,Cc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.20511727,13678 -216885,COc1ccc(OC)c(NC(=O)NCc2cccnc2)c1,0,0.17881146,15491 -216892,CCC(C)c1ccc(NC(=O)Nc2cnccn2)cc1,1,0.1977532,14151 -216893,O=C(Nc1ccc(F)cc1)NC1CCCc2ccccc21,0,0.36268336,6648 -216899,COc1ccc(NC(=O)NC2CCCc3ccccc32)c(OC)c1,0,0.30940795,8421 -216901,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.20839524,13460 -216926,COc1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.30494213,8593 -216941,COc1cccc(NC(=O)NC2CCCCCCC2)c1,0,0.17160447,16004 -216946,Cc1cccc(NC(=O)NC2CCCCCCC2)c1,0,0.1792234,15458 -216971,FC(F)(F)c1ccccc1NC(=S)Nn1cnnc1,0,0.21024877,13344 -216984,CCOc1ccccc1NC(=O)Nc1ccsc1C(=O)OC,0,0.22430763,12467 -216985,Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.4237075,5064 -217000,COc1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1,0,0.41612992,5236 -217007,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,0,0.45014623,4522 -217009,S=C(NCc1ccco1)Nc1ccc(Cl)cn1,0,0.2795547,9689 -217016,Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.45464167,4421 -217020,COc1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.32036227,8063 -217027,CCOc1ccc(C(C)NC(=O)Nc2ccc(F)cc2F)cc1,0,0.2754204,9887 -217038,NS(=O)(=O)c1ccc(CNC(=O)c2ccncc2)cc1,0,0.06339352,22886 -217045,COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc(F)cc2F)c1,0,0.16753472,16318 -217055,COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(OC)c4)cc3)CC2)cc1,0,0.19092071,14600 -217064,CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.19308554,14456 -217072,CCOc1ccccc1NC(=O)NNC(=O)COc1cccc(C)c1C,0,0.2298871,12131 -217077,CN1CCN(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,0,0.43464044,4824 -217118,CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.18709533,14857 -217184,Cc1nn(CC(=O)NNC(=O)c2cccc(Br)c2)c(C)c1[N+](=O)[O-],0,0.21757492,12878 -217185,COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.40148887,5580 -217212,CCOc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.61931634,1852 -217213,Cc1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c1,0,0.55728376,2673 -217229,CCOC(=O)c1ccc(NC(=O)NNC(=O)CCc2ccc(OC)cc2)cc1,0,0.21583585,12998 -217230,CCOc1ccccc1NC(=O)NNC(=O)CCc1ccc(OC)cc1,0,0.16230825,16700 -217231,COc1ccccc1NC(=O)NNC(=O)c1cc2ccccc2cc1O,0,0.51272386,3341 -217235,COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.1917931,14542 -217247,Cc1cccc(NC(=O)NCc2cccnc2)c1C,0,0.17925675,15454 -217256,COC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12,0,0.8686494,183 -217258,COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1OC,0,0.89518887,118 -217265,COc1cccc2sc3ccc(NCCC4CCCN4C)cc3c(=O)c12,0,0.70213926,1084 -217272,CC(C)(O)c1[nH]c2cc(C(F)(F)F)ccc2c1C(C)(C)O,0,0.5192289,3230 -217281,COc1ccc(CN2CCC(=O)N(CCO)CC2)cc1OC,0,0.16484065,16501 -217304,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=N)N21,0,0.48059154,3892 -217311,Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.43081573,4910 -217313,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.1507627,17527 -217323,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccnc1,0,0.21181685,13246 -217351,COC(=O)/C=C1/SC(=NC(=O)c2ccc(OC)cc2)NC1=O,0,0.6117019,1946 -217363,CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)CC1,0,0.04859182,23238 -217389,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCS(=O)(=O)C1,0,0.17122123,16030 -217395,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c12)OC(C)(C)CC3,0,0.22432475,12466 -217405,NC(=NCc1ccco1)NC(=O)c1ccccc1,0,0.18397929,15102 -217444,COc1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(OC)c1,0,0.14449082,17984 -217448,Cc1occc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,0,0.30279648,8689 -217480,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.94126886,31 -217482,O=C1/C(=C/c2ccccc2F)SC(=S)N1CCC(=O)N1CCCCC1CCO,1,0.66537976,1410 -217495,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1,0,0.09609569,21359 -217517,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.19873103,14094 -217534,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.13847859,18452 -217542,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.48325673,3843 -217560,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)ccc1OCc1ccccc1,0,0.7627353,633 -217565,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)o1,0,0.38317814,6043 -217567,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)c12)OC(C)(C)CC3,0,0.18956473,14689 -217583,CC(NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1,0,0.17477655,15784 -217599,O=C(c1ccco1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.1296482,19109 -217613,COc1ccc(CCNC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1,0,0.24408399,11376 -217640,CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.2243923,12464 -217643,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.96921086,3 -217650,CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1F,0,0.080838725,22187 -217682,CCCc1c(C(=O)N/N=C/c2ccc(OC)c(OCc3ccccc3)c2)nnn1-c1nonc1N,0,0.7119994,1008 -217705,Cc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.25179735,10972 -217708,Cc1cc(OCC(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCC3,0,0.27501315,9907 -217724,CC(NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)c1ccccc1,0,0.32156757,8008 -217728,COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c1,0,0.5591767,2646 -217740,Cc1c(C)c2c(OCC(=O)NC3CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.3613451,6693 -217758,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1,0,0.1466339,17830 -217764,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.27748474,9775 -217837,Cc1ccc(Cl)cc1NC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.13401657,18784 -217852,O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(F)cc1F,0,0.16045511,16840 -217856,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CCC2,0,0.32761753,7797 -217866,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CN2CCCC2=O)C1,0,0.11365963,20259 -217871,O=C(c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)N1CCCCC1,0,0.16576435,16438 -217884,Cc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2cccc(Cl)c2)c(C)c1,0,0.18338017,15151 -217891,COCc1cc(CN(C)C(=O)c2oc3c(F)cccc3c2C)[nH]n1,0,0.36257645,6653 -217901,O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCCC1,0,0.63711715,1665 -217906,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.12981458,19092 -217913,CCCc1ccc2oc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C)c2c1,0,0.25648847,10739 -217956,COC(=O)C(NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.11771994,19977 -217962,COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1,0,0.19651997,14225 -217965,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2)CC1,0,0.056704294,23080 -217966,Cc1noc(C)c1CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.211734,13251 -217979,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cn[nH]c2)cc1,0,0.2468673,11234 -218011,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1,0,0.14401728,18017 -218022,Cc1cc(C)c(S(N)(=O)=O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.45847166,4334 -218035,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1,0,0.40623477,5461 -218075,Cc1ccn(CC(=O)NC2CCCN(Cc3ccc(CC(C)C)cc3)C2)n1,0,0.16846567,16237 -218077,CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1nccs1,0,0.11773712,19971 -218084,COc1cccc(CN2CC(C(=O)NCCCn3cccn3)CCC2=O)c1,0,0.092088744,21577 -218100,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n[nH]1,0,0.17735407,15590 -218104,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,0,0.20664792,13581 -218106,Cc1c(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cnn1C,0,0.13935387,18390 -218109,CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.0814107,22157 -218144,Cc1nc2ccc(C(=O)OCc3nnc(-c4ccc(Br)cc4)o3)cc2nc1C,0,0.7125106,1003 -218146,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.20848729,13453 -218147,C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.35793763,6790 -218164,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.13695143,18581 -218165,Cc1ccc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(Br)c1,0,0.15497711,17220 -218170,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2)cc1,0,0.36161914,6680 -218181,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Br)c1,0,0.34406355,7233 -218210,N#Cc1ccccc1NC(=S)NC(=O)C1CCC1,0,0.20495468,13687 -218213,Cc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1,0,0.7440735,742 -218217,COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.52273846,3177 -218221,Cc1ccccc1OCC(=O)N/N=C1\CC(=O)CC(C)(C)C1,0,0.06505133,22837 -218230,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C)c2c1,0,0.46366385,4236 -218250,CC(NC(=O)COc1ccc(Br)cc1)C1CCCO1,0,0.11552095,20127 -218252,O=S(=O)(c1ccc(F)c(F)c1)N1CCC2(CC1)OCCO2,0,0.13491961,18723 -218262,O=S(=O)(c1cccs1)N1CCN(CCc2ccccc2)CC1,0,0.19153637,14560 -218271,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC(C)O1,0,0.180554,15360 -218297,CCN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.13330166,18851 -218300,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,0,0.21805929,12845 -218306,COC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.2143704,13086 -218310,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)cc1C,0,0.46000504,4301 -218314,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)c1,0,0.10699691,20681 -218343,O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.25586602,10768 -218353,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.36706603,6512 -218354,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.4269608,4985 -218355,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1F,0,0.2572862,10707 -218360,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1,0,0.10386454,20861 -218382,COc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.13088934,19010 -218397,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1,0,0.3326165,7623 -218413,COc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.1286392,19194 -218437,CC(C)CNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.1745028,15806 -218438,S=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.43692306,4780 -218447,CCCOc1ccccc1/C=N/NC(=O)C1CC1,0,0.32978913,7715 -218448,CC(C)Oc1ccccc1/C=N/NC(=O)C1CCCC1,0,0.34911844,7059 -218493,COC(=O)c1sccc1NC(=O)Nc1cc(C)cc(C)c1,0,0.3700324,6440 -218498,Cc1c(Cl)cccc1NC(=O)NCc1ccccn1,0,0.17767051,15562 -218517,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1,0,0.25676477,10729 -218533,N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)NC1CC1,0,0.27398896,9961 -218542,COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.24189985,11493 -218569,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.20326246,13807 -218573,COc1ccc(CCN2CCCC(CN(C)C(=O)c3ccoc3)C2)cc1,0,0.18445423,15057 -218589,Cc1cc(NC(=O)C2CCCCC2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.1290663,19162 -218590,Cc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2ccc(C)c(C)c2)cc1C,0,0.5995554,2083 -218595,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.040482335,23345 -218606,COC(=O)c1ccc2[nH]c([C@H](C)O)c([C@H](C)O)c2c1,0,0.3916164,5833 -218625,O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCC(O)CC1,0,0.32052982,8057 -218626,COc1cccc(OCc2cc(C(=O)N(C)Cc3nc(C)cs3)no2)c1,0,0.29545236,8994 -218650,Cc1ccccc1CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1,0,0.1929295,14463 -218654,CC(C)n1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.10242772,20943 -218660,Cc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1,0,0.17128272,16025 -218662,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1cccc(F)c1,0,0.32360065,7931 -218664,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.08187225,22131 -218666,Cc1n[nH]c(C)c1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.124836855,19447 -218671,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2csnn2)cc1,0,0.56040573,2625 -218686,Cc1cc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)oc1C,0,0.498568,3577 -218687,CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.29173383,9153 -218688,Nc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1,0,0.47076952,4079 -218695,COc1cccc(OCc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)no2)c1,0,0.5946353,2132 -218701,Cc1ccc(NC2CCCN(C(=O)CCn3nccc3C)C2)cc1C,0,0.13300218,18879 -218710,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.16631849,16408 -218711,COc1ccc(S(=O)(=O)NC2CCCCCC2)c(OC)c1,0,0.1413993,18242 -218716,CC(C)c1ccc(NC2CCCN(C(=O)CN3CCCC3=O)C2)cc1,0,0.05842018,23026 -218720,O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccccn1,0,0.43439436,4833 -218730,C=CCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.18515112,15004 -218731,Cn1ncc(Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.26251468,10477 -218748,COc1ccccc1CNC(=O)CC1C(=O)NCCN1C1Cc2ccccc2C1,0,0.073743045,22522 -218761,Cc1ccsc1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.14601864,17869 -218771,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCCC2=O)c1C,0,0.13380595,18801 -218774,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.39212847,5816 -218785,N/C(=N\OC(=O)CCCc1ccccc1)c1ccc(Br)cc1,0,0.2684386,10191 -218794,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccco1,0,0.10682899,20689 -218804,COCc1ccc(C(=O)N2CCCC(CO)(CCc3ccccc3)C2)s1,0,0.21215688,13223 -218807,Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)o1,0,0.16343655,16611 -218809,Cc1ccc2c(C)c(C(=O)N(C)Cc3ccncn3)oc2c1C,0,0.39014155,5875 -218833,CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.24702281,11221 -218847,COc1ccc(N2CCN(C3CCCN(C(=O)CN4CCOC4=O)C3)CC2)cc1,0,0.08537993,21943 -218850,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1,0,0.27302504,10002 -218854,O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(COc2c(F)cccc2F)on1,0,0.25237054,10935 -218869,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.29330108,9094 -218890,CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.16078685,16810 -218902,COC(C(=O)Nc1ccnn1C1CCN(Cc2nccs2)CC1)c1ccccc1,0,0.09440815,21457 -218908,CC(C)c1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.3124997,8321 -218915,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.18316242,15167 -218920,O=C(NNC(=S)Nc1ccc(F)cc1F)c1ccco1,0,0.21804531,12847 -218932,O=C(CCC(=O)N1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.11311831,20305 -218934,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.19282033,14472 -218952,CCOC(=O)CC1(NC(=O)c2cc(COc3cccc(OC)c3)on2)CCCCC1,0,0.31915748,8102 -218963,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cccnc3)CC2)cc1,0,0.14879274,17673 -218965,Cc1cccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.11215806,20370 -218983,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccco1,1,0.16324452,16630 -218987,Cc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,0,0.15892085,16932 -218988,COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1,0,0.3802586,6132 -218990,O=C(OCc1ccccc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.20602246,13623 -218995,CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C,0,0.37706864,6236 -219031,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2cccc3cnccc23)on1,0,0.6502415,1550 -219044,CCOc1ncccc1C(=O)NCC(c1ccccc1)N(C)C,0,0.1832405,15161 -219046,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12837648,19213 -219053,COc1ccccc1CN1CC(C(=O)NCCc2ccc(C)o2)CCC1=O,0,0.15846923,16972 -219058,Cc1nc(NC(=O)CSc2nccn2C)sc1C(=O)N(C)C,0,0.0818343,22135 -219068,Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])n1,0,0.35219064,6960 -219070,O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1,0,0.32795587,7789 -219101,CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1,0,0.28131932,9622 -219109,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cnn(C)c2)c(F)c1,0,0.07837442,22317 -219115,COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1,0,0.25610706,10757 -219121,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)c1OC,0,0.37789893,6203 -219122,Cc1cccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1C,0,0.3281084,7783 -219129,CS(=O)(=O)c1ccccc1C(=O)N(CCc1ccccc1)Cc1ccccc1,0,0.26264465,10473 -219133,COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1,0,0.6578666,1481 -219143,CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.19902739,14074 -219146,CC1CCCN(C(=O)CCNC(=O)c2ccccc2Cl)C1,0,0.07461431,22480 -219199,NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.06737202,22770 -219203,COc1ccccc1NC(=O)NNC(=O)CCN1CCOCC1,0,0.093625166,21501 -219204,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1,0,0.09174973,21594 -219236,O=C(O)C1CCCCC1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08011271,22234 -219267,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NC1CCCCCCC1,0,0.0684706,22733 -219271,O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccc(Cl)cc1Cl,0,0.09803441,21241 -219290,CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.13052268,19036 -219292,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.14398356,18022 -219295,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccco3)sc2=O)c1,0,0.5393182,2941 -219300,O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccccc1,0,0.116153695,20085 -219302,O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1,0,0.06250853,22909 -219309,Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)cc1Cl,0,0.3190138,8104 -219319,CCn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.14316685,18082 -219325,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1,0,0.35499004,6860 -219327,O=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,0,0.25114352,11005 -219332,CCC(C)c1ccc(NC(=O)Nc2cccnc2)cc1,0,0.26522148,10339 -219340,Cc1ccc(NC(=S)N2CC(C)OC(C)C2)cc1C,0,0.16794045,16283 -219354,O=C(c1cccs1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.12517795,19423 -219359,CCCOC(=O)C1=C(C)NC(=O)NC1c1cccc2ccccc12,0,0.2824379,9567 -219406,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F,0,0.0627286,22902 -219410,COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)N2CCCCCC2)c1OC,0,0.10026989,21078 -219415,COc1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.17341371,15885 -219441,Cc1cccc(C(=O)NC(=S)N(C)C2CCCCC2)c1,0,0.19170944,14549 -219453,Cc1cccc(C(=O)NNC(=O)C2CC2)c1,0,0.05770827,23047 -219455,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.3152756,8219 -219456,CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1,0,0.046125297,23268 -219457,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccco2)C1,0,0.12043024,19770 -219476,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1,0,0.35024053,7022 -219486,Cc1ccc(CN2CCC(Oc3cccc(C(=O)NCc4cccnc4)c3)CC2)o1,0,0.28821895,9305 -219495,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)s1,0,0.16371912,16589 -219509,Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1,0,0.05277787,23167 -219530,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1c(F)cccc1F,0,0.15824562,16991 -219531,CCc1cc(C(=O)OC)c(NC(=O)c2ccoc2C)s1,0,0.44479087,4623 -219546,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.44312102,4655 -219584,COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.13220325,18924 -219588,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.19938952,14056 -219589,Cn1nccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.19395202,14392 -219598,CN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.2412419,11544 -219623,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl,0,0.22453731,12456 -219639,Cc1ccccc1NC(=S)N1CCCCCC1,0,0.17956878,15429 -219642,CC(CCc1ccccc1)NC(=O)CNC(=O)c1ccccc1Br,0,0.13001156,19080 -219643,COc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OC,0,0.14026368,18328 -219650,COc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.7441351,741 -219660,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1,0,0.45497495,4413 -219661,Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C,0,0.2484378,11139 -219662,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12,0,0.45436448,4430 -219679,CC(C)Oc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.2749924,9910 -219690,O=C(NCc1cccnc1)Nc1ccc(Br)cc1,0,0.18587394,14947 -219752,COc1ccc(C(=O)NN2CCOCC2)cc1,0,0.15603967,17148 -219769,COc1ccc(NC(=O)C(c2ccc(Cl)cc2)C(C)C)cn1,0,0.30120096,8752 -219778,CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.10845676,20597 -219779,CC(=O)NC(CC(=O)NCCc1ccccc1)c1ccccc1,0,0.07805114,22337 -219792,Cc1c(Cl)cccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2013263,13936 -219799,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.2552945,10800 -219807,Cc1ccc2occ(/C=N/NC(=O)c3ccccc3Br)c(=O)c2c1,0,0.6703966,1366 -219814,O=C(c1cccc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1,0,0.2751087,9901 -219827,CN(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.14868847,17684 -219835,Cc1c(C(=O)NCCN2CCCC(O)C2)oc2c(F)cccc12,0,0.24170093,11505 -219836,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.13438468,18757 -219849,O=C(NCCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1Cl,0,0.09365444,21500 -219865,Cc1ccc(S(=O)(=O)NCCC(=O)NCCSc2ccc(Br)cc2)cc1,0,0.098706216,21195 -219867,Cn1c(=O)c2c(ncn2CC(=O)NC2CCCCC2)n(C)c1=O,0,0.056953177,23071 -219889,CCOc1ccc(/C=N/NC(=O)C2CC2)cc1OC,0,0.29434815,9042 -219891,O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1,0,0.25986105,10585 -219907,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.14320472,18081 -219913,COc1ccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1OC,0,0.1104891,20465 -219930,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.179442,15439 -219932,O=C(COC(=O)c1ccccn1)c1cccc(Br)c1,0,0.27939275,9696 -219939,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1,0,0.077636234,22353 -219974,NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.5348434,2993 -219987,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Br)cc2)cc1OCC,0,0.11459216,20192 -219991,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCCC2)cc1,0,0.23565793,11818 -219992,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc(C)s1,0,0.053619333,23143 -219995,COCCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14122695,18255 -220014,CC(=O)NC(C(=O)N1CCC(c2nc3ccccc3s2)CC1)C(C)C,0,0.12944524,19125 -220020,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.15325166,17339 -220023,CCCn1nc(C(=O)NNC(=O)CCCOc2ccc(C)cc2)c2ccccc2c1=O,0,0.19215001,14522 -220031,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.17261146,15947 -220038,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1,0,0.09892835,21175 -220068,CCOc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,0,0.46785852,4144 -220070,CC(NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.31650048,8185 -220072,CCc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.1831544,15170 -220073,CC(C)c1ccc(NC(=O)NCc2ccccn2)cc1,0,0.21869235,12812 -220099,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1,0,0.21031481,13339 -220105,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2,0,0.21858497,12821 -220111,O=C(N/N=C/c1ccccc1O)C1CCCC1,0,0.31662136,8179 -220125,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.05913718,23007 -220130,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1,0,0.17260496,15948 -220149,C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.28849497,9293 -220156,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.07667406,22392 -220168,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c(Cl)cccc12,0,0.30741778,8493 -220173,CCSc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1,0,0.08345483,22047 -220178,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.32930782,7735 -220200,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.09786229,21253 -220201,COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10449736,20826 -220206,CCN(CC)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.09941261,21143 -220210,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1,0,0.62848765,1750 -220219,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCc1c(C)noc1C,0,0.13425796,18766 -220223,COc1ccccc1CNC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.2696569,10140 -220225,CCOc1ccc(OCCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.17015353,16111 -220235,COc1ccc(NC(=S)NC(=O)c2ccccc2)cn1,0,0.23267055,11967 -220238,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.16366075,16592 -220240,COc1ccccc1CCC(=O)Oc1ccccc1C#N,0,0.22883536,12192 -220241,CCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.32100743,8034 -220242,COc1cccc(CN(C)C(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)c1OC,0,0.09341397,21514 -220259,COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(C)c2c1,0,0.23252764,11973 -220276,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1,0,0.19989908,14026 -220280,O=C(NNC(=O)c1cccnc1Cl)c1ccc(F)cc1,0,0.11949626,19832 -220295,CCOC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.061032373,22957 -220305,CC1CCCCC12NC(=O)N(CC(=O)c1ccc(Cl)s1)C2=O,0,0.16541342,16459 -220306,CCOc1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.1568486,17090 -220310,Cc1nc(SC(C)C(=O)NC2CCCCC2C)c2c(C)c(C)sc2n1,0,0.45968527,4312 -220313,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1,0,0.34880963,7069 -220319,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1,0,0.26400527,10407 -220331,Cc1cccc(NC(=O)NC2CCCCCCC2)c1C,0,0.19179253,14543 -220375,CC(C)CN(C(=O)COc1cccc(-n2cnnn2)c1)C1CCS(=O)(=O)C1,0,0.070340075,22664 -220394,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1F,0,0.20507316,13681 -220401,Cn1cccc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.16573958,16441 -220402,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)no1,0,0.13830473,18466 -220409,CCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.20188703,13907 -220423,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.15780468,17020 -220425,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC(C)CC(C)C2)c1,1,0.1469995,17792 -220435,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.29885045,8862 -220445,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N(C)C)cc1,0,0.18224345,15229 -220450,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCN1CCOCC1,0,0.18511066,15005 -220454,COc1ccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.17304023,15918 -220483,Cn1nnc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)n1,0,0.21487334,13056 -220485,CCCCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.10883294,20569 -220493,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.07887673,22292 -220496,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(F)cc1,0,0.41701397,5211 -220551,CCCCCC(NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O,0,0.079824716,22247 -220553,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.2956547,8985 -220555,CCCOc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.36761886,6497 -220559,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CCCCC1,0,0.033694092,23389 -220573,O=C(CNC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2,0,0.16058041,16830 -220602,O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.16741347,16327 -220606,CC(=O)Nc1ccc(C(=O)OCCCOC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.3242185,7914 -220613,Cc1ccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1,0,0.44886947,4550 -220623,CC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.075895615,22421 -220629,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(OC)cc1,0,0.08647042,21890 -220642,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cc(OC)cc(OC)c4)CC3)cc21,0,0.14511022,17941 -220645,Cc1cc(C)cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.17066574,16075 -220654,N#CC1(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CCCCC1,0,0.10478153,20805 -220658,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c(O)c1,0,0.31413013,8258 -220660,CC(C)CN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.076427504,22400 -220661,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)C1CCS(=O)(=O)C1,0,0.085385844,21942 -220667,O=C(CCc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18977241,14670 -220674,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.13212834,18930 -220676,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCCCCC1,0,0.20163567,13920 -220685,Cc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.075030565,22464 -220686,CCCc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)c(OC)c2)nnn1-c1nonc1N,0,0.73148924,837 -220704,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2,0,0.1616656,16741 -220707,COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O,0,0.26904166,10168 -220750,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.15815347,17001 -220758,COc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC,0,0.16888854,16202 -220763,COc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.06494055,22842 -220768,CC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C,0,0.27512184,9900 -220777,Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1,1,0.90702814,94 -220805,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1OC,0,0.15496057,17222 -220806,Cc1ccc(COc2cccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)c2)cc1,1,0.7095194,1025 -220814,COc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.24840832,11141 -220832,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.14313078,18086 -220833,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)ccc1F,0,0.20555346,13654 -220837,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC,0,0.5636648,2567 -220852,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C)=C\c1ccccc1,0,0.7191686,942 -220878,Cc1cc(C(=O)NC2CCCCC2C)c2ccccc2n1,0,0.27941835,9695 -220892,COc1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1Cl,0,0.12971467,19101 -220893,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1F,0,0.36149877,6685 -220903,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.07636925,22403 -220905,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1,0,0.21223384,13217 -220923,CCNS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.35314113,6924 -220943,O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.14071509,18293 -220953,COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.3926641,5801 -220957,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.20352718,13784 -220959,CCCc1cc(=O)oc2cc(OCC(=O)NCC(O)c3ccccc3)ccc12,0,0.13811933,18485 -220978,O=C(Nc1ccc(Cl)cc1)Nc1ccon1,0,0.43904385,4732 -220984,Cc1ccsc1C(=O)N1CCc2ccccc2C1,0,0.20359121,13779 -220993,COc1ccc(OC)c(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,0,0.7700343,591 -221007,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.09420392,21464 -221019,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16797511,16279 -221029,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccnc1,0,0.10559778,20754 -221045,Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)cc2oc1=O,0,0.27032867,10114 -221071,Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.1933802,14434 -221073,COc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.14839502,17699 -221088,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.10643194,20714 -221093,COc1cccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)c1,0,0.26358148,10421 -221107,CN(C(=O)CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)C1CCS(=O)(=O)C1,1,0.43353486,4851 -221110,CCCNC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.05503994,23118 -221120,Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.61236525,1938 -221129,Cc1ccccc1OCc1occc1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.50899774,3386 -221135,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1)C1CCCO1,0,0.17332359,15892 -221145,COc1ccccc1N1C(=NC(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21,0,0.11782105,19961 -221161,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccs3)c(=O)[nH]c12,0,0.32042438,8061 -221173,COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC,0,0.15377562,17300 -221185,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.0635371,22883 -221189,O=C(Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1,0,0.1988241,14088 -221208,C=CCN1C(=O)NC(=O)/C(=C/c2c(CCN(C)C(=O)c3ccccc3)cc3c(c2OC)OCO3)C1=O,0,0.38434866,6015 -221210,Cc1sc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nc1-c1ccccc1,0,0.6983306,1115 -221228,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.22607858,12362 -221234,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.52248245,3181 -221256,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.14991538,17583 -221266,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(N)=O)CO1,0,0.3403782,7361 -221281,O=C(Nc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.19550255,14284 -221315,Cc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.16851106,16235 -221332,COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(C)c12,0,0.23951815,11630 -221374,CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.2738633,9968 -221382,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.07530412,22446 -221393,CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.15351881,17315 -221399,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NC1CCCC1,0,0.06611754,22814 -221408,COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.0949789,21430 -221410,Cn1cc(C(=O)NS(=O)(=O)Nc2ccc(Br)cn2)c2ccccc21,0,0.266565,10263 -221418,COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Br,0,0.24025387,11597 -221423,CN(Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N)C1CCCCC1,0,0.400817,5595 -221441,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)cc1,0,0.39843002,5660 -221442,COc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.24090187,11563 -221447,COc1ccc(/C=C\C(=O)NCC(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1,0,0.22571166,12388 -221458,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(Cl)cc2)o1,0,0.6537312,1522 -221485,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1,0,0.42158028,5108 -221486,Cc1nc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)cs1,0,0.0837488,22034 -221544,O=C(CN1CCCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.07091121,22637 -221577,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)O,0,0.082185835,22113 -221588,N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1,0,0.4528544,4460 -221606,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.07318259,22539 -221621,Cc1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.12867686,19190 -221624,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.05860476,23020 -221651,COc1cccc(OC)c1C(=O)NC(=O)NNc1cc(C(F)(F)F)cc(C)n1,0,0.38146523,6092 -221652,O=C1OCc2ccc(NC(=O)c3ccccc3C(=O)O)cc21,0,0.16705008,16363 -221657,O=C(NCc1cccnc1)c1ccccc1NC(=O)c1c(F)cccc1F,0,0.27242118,10029 -221664,Cc1cc(NC(=O)NC(=O)c2ccccc2F)no1,0,0.17383596,15854 -221670,Cc1onc(NC(=O)NC(=O)c2c(F)cccc2Cl)c1Br,0,0.36957353,6448 -221675,Cc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1C,0,0.103648625,20879 -221682,CN1C2CCC1CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2,0,0.15840791,16979 -221687,O=C(O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.07616174,22411 -221689,CSc1nc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)nn1C,0,0.275535,9882 -221692,COC(=O)c1ccccc1NS(=O)(=O)c1c(C)noc1C,0,0.21926695,12766 -221705,O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1,0,0.689143,1196 -221706,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1OC,0,0.89886653,110 -221722,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)cc1,0,0.11906736,19861 -221731,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccco2)c1CSc1ccccc1,0,0.33437362,7553 -221749,O=C(C1CCCC1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.16682088,16373 -221765,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1,0,0.24149792,11521 -221769,Cc1c(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.22950153,12159 -221792,CC(C)n1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.19354993,14420 -221793,CCn1ncc(Cl)c1C(=O)NC(=S)Nc1ccccc1Br,0,0.619341,1851 -221796,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1,0,0.14486137,17956 -221815,C/C(=N\O)c1noc(C)c1C(=O)Nc1nccs1,0,0.15218154,17417 -221834,Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccs3)=NO2)cc1,0,0.31120178,8373 -221849,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc(F)cc1,0,0.18516107,15003 -221870,C#CCOc1ccc2c(C)cc(=O)oc2c1,0,0.40546906,5480 -221874,Cc1ccccc1C(=O)Oc1ccc(Cl)cc1C(=S)N1CCOCC1,0,0.31447574,8245 -221884,CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1,0,0.72189355,915 -221894,CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.14109634,18265 -221904,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0,0.2880493,9312 -221915,CCN(CC)CCOC(=O)c1ccc(N)cc1,0,0.22489476,12434 -221923,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.37900323,6174 -221952,CC(C)CCCN1CCN=C1Nc1ccccc1,0,0.19456434,14345 -221955,CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)nc1C,0,0.30423316,8626 -221958,O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1)OCCO3,0,0.45290413,4459 -221964,COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.6939838,1162 -221973,CCC(CC)CN1CCN=C1N(C)C,0,0.21059448,13325 -221991,COc1cc(C(=O)N2CCN(C(=O)C(Cc3cc(C)ccc3C)NC(C)=O)CC2)cc(OC)c1OC,0,0.16351202,16605 -221996,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1,0,0.24239826,11463 -222006,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.23362511,11918 -222014,COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC,0,0.47628388,3977 -222018,CCOc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2,0,0.16261823,16673 -222025,COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3Cl)C2)n1,0,0.5770484,2364 -222030,O=C(c1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.1545576,17250 -222038,Cc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.22026506,12696 -222039,CC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.27932402,9699 -222057,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.32521766,7882 -222073,O=S(=O)(NCCc1ccccn1)c1ccc(OC(F)(F)F)cc1,0,0.19959772,14044 -222101,NC(=O)C(=O)N/N=C/c1c2ccccc2cc2ccccc12,1,0.47470742,4005 -222115,NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1,0,0.6754132,1322 -222136,COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1,1,0.7883375,507 -222140,O=C(NC1CCSc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.33277354,7616 -222157,Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1C,0,0.16603063,16424 -222239,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSc1ccccc1,0,0.49090683,3706 -222241,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC,0,0.11163125,20401 -222292,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)cc1,0,0.3699176,6442 -222296,c1ccc(CNc2ncnc3nc[nH]c23)cc1,0,0.19688734,14203 -222298,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(OC)cc12)c1ccc(F)cc1,0,0.46759263,4147 -222308,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.40941185,5391 -222317,CCOC(=O)N1C(=O)[C@](CC)(c2ccccc2)N1C(=O)OCC,1,0.15369235,17305 -222336,Cc1ccc(Nc2ncccc2C(=O)O)cc1C,0,0.15666941,17105 -222343,COc1ccc(O)cc1,0,0.24134107,11529 -222344,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0,0.19049941,14623 -222368,O=C([O-])/C=C/C(O)c1ccc(Cl)cc1,0,0.64734066,1574 -222383,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,0,0.38045824,6126 -222398,CCC(C)[C@@H](N)C(=O)O,0,0.15361379,17309 -222416,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22961225,12153 -222441,FCOC(C(F)(F)F)C(F)(F)F,0,0.254805,10824 -222462,Cc1ccccc1N1C(=O)c2cc(N)ccc2N/C1=C\F,0,0.7847398,521 -222499,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,0,0.15070266,17530 -222508,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0,0.09900774,21166 -222512,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0,0.5688827,2488 -222517,Nc1nc(O)c(-c2ccccc2)o1,0,0.2959002,8977 -222519,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0,0.41282877,5311 -222539,Cc1c[nH]c2ccccc12,0,0.2373471,11737 -222548,CCCC(=O)[O-],0,0.1712742,16027 -222553,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.31517133,8223 -222572,O=S(=O)(O)CCCS(=O)(=O)O,0,0.1523757,17408 -222597,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.12610194,19366 -222600,CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,0,0.15899244,16929 -222650,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,0,0.11277677,20329 -222662,CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1,0,0.6105014,1963 -222684,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0,0.60686773,2005 -222706,NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,0,0.0942468,21463 -222710,CN[C@H](C)CCC=C(C)C,1,0.2514413,10990 -222716,OCCCNc1ccccc1,0,0.21400012,13113 -222727,CCOC(=O)c1ccccc1O,0,0.23287974,11960 -222761,Cc1cncc(C(=O)O)[n+]1[O-],0,0.1236349,19540 -222770,CCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1,0,0.37229618,6372 -222786,COc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1SC1CCCCC1,1,0.9311443,50 -222794,COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1SC1CCCCC1,1,0.9699148,2 -222808,CC(C)CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.5831775,2272 -222820,CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.4854009,3815 -222822,COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.49668604,3616 -222855,Cc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)(=O)C3)cc1C,0,0.496768,3614 -222865,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.22432998,12465 -222870,COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)c(OC)c1,0,0.29661548,8946 -222871,CCOc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1,0,0.25568923,10778 -222875,COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.11640515,20062 -222877,O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NCC1CCCO1,0,0.18998845,14654 -222883,CCc1nnc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.323206,7949 -222897,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccc(F)c1,0,0.117025934,20020 -222898,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1OC,0,0.14356868,18051 -222902,COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c(OC)c1,0,0.40199977,5566 -222922,CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.15533952,17196 -222931,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.1527492,17381 -222932,COc1ccc(Cl)cc1S(=O)(=O)NCc1ccncc1,0,0.20897725,13427 -222933,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)c(C)c2)c2cccnc2)CC1,0,0.2477442,11186 -222938,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,0,0.24201165,11484 -222953,CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1,1,0.64165944,1625 -222980,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)n1,0,0.14429684,17997 -223001,CC1CCCCN1C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12926032,19144 -223006,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1,0,0.20812632,13478 -223007,Cc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.42174277,5103 -223015,CCOc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.45502076,4412 -223022,NC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.28370923,9514 -223038,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1,0,0.17861581,15512 -223040,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CC1,0,0.19970688,14037 -223043,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.39806524,5675 -223061,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2ccccc2)CC1,0,0.073025234,22544 -223069,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.07696805,22378 -223071,Cc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)C(=O)N2CCN(C)CC2)cc1,0,0.19536497,14295 -223072,COc1cccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.31481278,8237 -223081,Cc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.0928099,21543 -223086,COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.19469546,14337 -223087,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1,0,0.20788333,13494 -223088,O=C1CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc3c2N1CC3,0,0.22926594,12174 -223124,COc1ccc(-n2nc3c(c2NC(=O)COc2cccc(OC)c2)CS(=O)(=O)C3)cc1,0,0.17166182,15999 -223126,Cc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1,0,0.65483564,1513 -223127,Cc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1C,0,0.29160848,9157 -223134,COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2F)CS(=O)(=O)C3)cc1,0,0.18650223,14897 -223135,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc(Br)o1,0,0.31955725,8088 -223143,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3cccc(Cl)c3)co2)CC1,0,0.31320107,8287 -223145,O=C(NC1CCCCC1)c1c(O)nc2sccn2c1=O,0,0.20293073,13842 -223151,COc1ccc(NC(=O)COc2coc(CN3CCCc4ccccc43)cc2=O)cc1,0,0.37496397,6293 -223165,Cc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1C,0,0.3249023,7891 -223182,Cc1ccn2c(=O)c(NC(=O)c3ccc(Br)o3)c(C)nc2c1,0,0.2058746,13632 -223198,COCCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.11662433,20042 -223210,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(F)cc1F,0,0.21313396,13166 -223219,COc1ccc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)nn1,0,0.39466968,5755 -223220,COc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c1,0,0.2939989,9056 -223231,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)C3=COCCO3)o2)c1,0,0.14434707,17992 -223245,O=C(c1ccc2ncsc2c1)N1CCN(c2nc3ccccc3s2)CC1,0,0.7001386,1101 -223264,COc1ccccc1-n1c(CNC(=O)c2ccco2)n[nH]c1=S,0,0.22231466,12573 -223275,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1F,0,0.079911746,22242 -223285,Cc1cccn2c(=O)c(C(=O)NC3CCCCC3C)c(O)nc12,0,0.28657383,9377 -223310,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.2950038,9013 -223316,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.40060428,5608 -223317,COC(=O)c1c(NC(=O)C2=COCCO2)sc(C)c1C,0,0.48408398,3830 -223318,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1,0,0.18585086,14949 -223331,O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1cccnc1,0,0.24868964,11127 -223332,COc1ccccc1NC(=O)Nc1nc(CC(=O)NC2CCCC2)cs1,0,0.20803602,13487 -223353,CC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.09871233,21194 -223370,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccc(Cl)cc1,0,0.5389141,2946 -223376,COc1ccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)c(OC)c1,0,0.65485924,1511 -223380,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.37893546,6178 -223403,CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.13414747,18773 -223416,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1,0,0.39983433,5629 -223419,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc(F)cc1,0,0.09877969,21190 -223426,CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.11919385,19853 -223455,CCOCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.1090379,20555 -223461,CNC(=O)c1c(NC(=O)C2=COCCO2)sc(C)c1C,0,0.45971495,4310 -223466,COc1ccccc1-n1ccn(CC(=O)Nc2ccc(C)cc2Cl)c(=O)c1=O,0,0.41259754,5316 -223487,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(OC)c(OC)c2)cs1,0,0.40184817,5572 -223489,Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.2828593,9553 -223493,Cc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.12178722,19682 -223509,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccccc1F,0,0.15446539,17253 -223512,COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1OC,0,0.12131497,19715 -223519,COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n(N)c2=O)cc1,0,0.17660752,15661 -223525,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCc1ccc(F)cc1,0,0.2259508,12371 -223526,COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)nc12,0,0.65193003,1537 -223530,CCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C)on2)n1,0,0.15617263,17132 -223547,Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.17493966,15776 -223551,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c(OC)c1,0,0.40992758,5377 -223555,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cccc(F)c1,0,0.4352461,4815 -223575,Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.31122094,8370 -223604,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2n1,0,0.28275928,9557 -223609,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2n1,0,0.15641585,17118 -223622,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1F,0,0.18583344,14951 -223627,COc1ccc(CCNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.13685882,18587 -223649,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)CC1=O,0,0.08319215,22063 -223660,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.11588698,20104 -223665,O=C(NCCCN1CCCC1=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.09544785,21398 -223676,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCCc1ccccc1,0,0.10275401,20927 -223701,COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1,0,0.6044777,2034 -223708,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(F)cccc2s1,0,0.7900471,497 -223714,CN(C)CCCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCO3,0,0.7410926,762 -223718,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1,0,0.50489604,3457 -223723,Cc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.108394824,20600 -223734,COc1ccc(-c2cnc(SCCNC(=O)c3ccc4c(c3)OCO4)[nH]2)cc1,0,0.5102292,3370 -223743,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccc(F)c(F)c2)cc1,0,0.19126146,14578 -223755,Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)ccc1F,0,0.17450464,15804 -223766,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CC1,0,0.08203063,22124 -223768,Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)ccc1F,0,0.27184737,10059 -223772,COc1ccccc1CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.10344634,20893 -223778,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2F)cc1C,0,0.16071235,16817 -223789,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15702169,17081 -223792,Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O,0,0.11178515,20392 -223793,O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.1024542,20939 -223799,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1,0,0.1331413,18865 -223807,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC,0,0.25343323,10888 -223822,Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.16531272,16466 -223826,CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1,0,0.17857169,15514 -223830,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.07544829,22435 -223849,CC1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)Nc2ccccc2)co1,0,0.34150985,7315 -223851,O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccco1,0,0.3537289,6907 -223873,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.16033788,16848 -223877,CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.11818621,19935 -223889,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.13322437,18860 -223896,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1OC,0,0.10067999,21062 -223920,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1,0,0.19292271,14464 -223923,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.40772954,5424 -223950,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccco2)c1,0,0.2349568,11851 -223953,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.286249,9395 -223957,Cc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.19287395,14468 -223966,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)cc1,0,0.22986455,12134 -223972,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.13739592,18543 -223974,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cnc2s1,0,0.21082938,13313 -223976,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,0,0.109628744,20519 -223977,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.097490944,21276 -223981,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.12727654,19289 -223992,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.107334726,20662 -224001,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.10238858,20947 -224006,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1OC,0,0.08718272,21855 -224009,CCOc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1,0,0.28131738,9624 -224027,Cc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1F,0,0.18234634,15223 -224028,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)cc(C)c1,0,0.29252455,9122 -224037,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCCC2,0,0.20840798,13458 -224046,Nc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.34792358,7101 -224048,COc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.40856668,5411 -224049,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)c1,0,0.20207849,13898 -224054,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)c1,0,0.117723376,19974 -224055,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)no1,0,0.22558682,12393 -224062,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1,0,0.4996084,3549 -224073,COc1cccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1,0,0.11161763,20402 -224093,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.10421942,20844 -224094,O=C1CC2(CCN(C(=O)COc3ccccc3)CC2)Oc2ccccc21,0,0.09141085,21618 -224095,O=C1CC2(CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)Oc2ccccc21,0,0.098782904,21189 -224101,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.18877007,14740 -224122,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CC3)CC2)cc1,0,0.11781988,19962 -224137,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1,0,0.13525197,18699 -224149,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19871444,14098 -224170,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(Br)cc1,0,0.53858614,2948 -224184,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1,0,0.2170471,12920 -224195,COc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.17885433,15488 -224201,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccc1F,0,0.11305633,20307 -224243,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CC1,0,0.13547091,18682 -224249,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)c(OC)c1,0,0.47888193,3925 -224265,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1OC,0,0.1036033,20882 -224267,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1,0,0.051348504,23200 -224268,O=C(NCCc1nnc2ccc(SCC(=O)N3CCOCC3)nn12)c1ccccc1,0,0.031184105,23398 -224269,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCCc1ccccc1,0,0.06686891,22787 -224271,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.12481057,19448 -224290,Cc1cc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)no1,0,0.17456043,15800 -224296,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2,0,0.1874308,14836 -224304,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1,0,0.17367207,15868 -224313,Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1,0,0.14656429,17837 -224330,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.14622915,17856 -224332,CN(C)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.23734641,11738 -224335,Cn1c(=O)c(C(=O)N2CCc3ccccc32)cc2cccnc21,0,0.24837767,11146 -224356,CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.27819476,9741 -224369,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1,0,0.15111579,17496 -224376,O=C(CSc1nc(=O)n2ccccc2n1)Nc1ccc2c(c1)OCCO2,0,0.23197855,12005 -224377,O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1,0,0.23776339,11710 -224393,O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C(=O)c1c[nH]c2ccccc12,0,0.19818369,14128 -224425,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.2218906,12597 -224426,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)ccc3C)nc1=O)CCC2,0,0.19867533,14101 -224435,CNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)s1,0,0.13818058,18479 -224450,COc1cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc(OC)c1OC,0,0.17743254,15583 -224455,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)cc1,0,0.18360823,15129 -224457,COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.18620268,14919 -224485,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)cc1,0,0.4140997,5280 -224503,O=C(NC1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2,0,0.070446186,22658 -224504,COc1ccc(CC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.063922875,22870 -224525,O=C(CSc1nc(=O)n2ccccc2n1)N1CCCc2ccccc21,0,0.2706507,10100 -224541,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)Nc1ccc(F)cc1,0,0.04825053,23241 -224542,O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)NCC1CCCO1,0,0.11219353,20368 -224545,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC3CCCC3)n12,0,0.053279616,23152 -224550,Cc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)c(C)c1,0,0.21621251,12972 -224552,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1OC,0,0.09756726,21273 -224555,O=C(NCCS(=O)(=O)NC1CCCC1)c1ccccc1,0,0.109991126,20499 -224559,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1,0,0.17982806,15411 -224576,CC(C)c1ccc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1,0,0.33331037,7591 -224578,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC,0,0.1748699,15780 -224580,COc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.19636202,14234 -224589,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.17895432,15475 -224590,COCCn1c(SCC(=O)NC2CCCC2)nc2c(c1=O)SCC2,0,0.06662275,22801 -224591,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccccc2)c1,0,0.0807268,22193 -224599,COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.060665395,22967 -224618,CN(C(=O)COc1ccc(Cl)cc1)C1(C)CCS(=O)(=O)C1,0,0.11018359,20485 -224630,CC1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1,0,0.17323622,15896 -224634,O=C(CCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.1661358,16419 -224637,Cc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.09511544,21422 -224650,COc1cccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.05508406,23116 -224655,CN1CCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.056018062,23095 -224658,O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccccc1,0,0.17378445,15859 -224660,COc1cccc(C(=O)NCCS(=O)(=O)N2CC(C)CC(C)C2)c1,0,0.15305084,17351 -224664,O=C(NCCS(=O)(=O)NCc1ccc(Cl)cc1)c1ccccc1,0,0.2149579,13048 -224671,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccco2)c1,0,0.118807934,19881 -224686,COc1ccc(C(CNC(=O)C(=O)NC2CCCCC2)N2CCN(C)CC2)cc1,0,0.18079288,15336 -224693,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.15153825,17455 -224709,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.15463568,17243 -224710,CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SCC3)CC1,0,0.050995484,23208 -224724,CCCCN(C(=O)C1CC1)C1CCS(=O)(=O)C1,0,0.080888346,22183 -224731,CCN(C(=O)c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.14208056,18176 -224732,CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.08062109,22204 -224740,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1,0,0.19251971,14498 -224744,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.63126314,1720 -224752,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.15953042,16897 -224753,COc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1792978,15450 -224758,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.11562532,20124 -224771,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.04026372,23348 -224785,COc1ccc(C(=O)NCCS(=O)(=O)N2CCCC2)cc1,0,0.112379014,20358 -224792,CC(C(=O)Nc1ccc(N(C)C)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.12811089,19234 -224797,COc1ccc(C(=O)NCCS(=O)(=O)N2CCOCC2)cc1,0,0.11422519,20214 -224800,COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccccc1,0,0.10125991,21019 -224802,COc1cccc(C(=O)NCCS(=O)(=O)NC(C)CCc2ccccc2)c1,0,0.12422903,19489 -224820,CN1CCN(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1,0,0.32895395,7749 -224822,CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)CC1,0,0.26944226,10148 -224848,Cc1ccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc2c1,0,0.34446028,7218 -224852,Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)nc(=O)n2c1,0,0.20493364,13690 -224853,Cc1ccc2nc(SCC(=O)OCc3ccccc3)nc(=O)n2c1,0,0.21904752,12778 -224870,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.09786589,21252 -224874,Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18585344,14948 -224877,Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1,0,0.3358094,7502 -224880,Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.25310746,10904 -224883,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(F)cc2)no1,0,0.19761278,14163 -224898,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NC1CCCC1,0,0.17011692,16114 -224901,COc1cccc(CCNS(=O)(=O)CCNC(=O)c2cccc(OC)c2)c1,0,0.12444189,19472 -224905,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14786091,17737 -224912,O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1cccs1,0,0.13556452,18674 -224919,O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1ccc(F)cc1F,0,0.3537479,6904 -224922,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(F)cc1,0,0.124196984,19492 -224933,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccccc2)CC3)cc1,0,0.19287364,14469 -224949,COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC(C)(C)NC2(C)C,1,0.74332905,746 -224962,Cc1cccn2c(=O)nc(SCC(=O)N3CCOCC3)nc12,0,0.07121496,22627 -224983,CC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.21693505,12923 -224990,COc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1OC,0,0.20377682,13772 -224998,COc1cccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)c1,0,0.11746253,19997 -225002,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(C)c(C)c2)no1,0,0.3585658,6771 -225005,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c([nH]c3ccccc32)c1=O,0,0.08724529,21851 -225006,C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O,0,0.45596465,4382 -225009,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)no1,0,0.06584863,22822 -225024,Cc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.10143084,21004 -225025,COc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1,0,0.15995671,16869 -225041,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(F)cc2s1,0,0.5468998,2823 -225066,COCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.05659089,23083 -225117,CN(C)Cc1c(C(=O)Nc2ccccc2)[nH]c2ccccc12,0,0.42441085,5037 -225118,CCOC(=O)C(CN1CCCC1)c1ccccc1,0,0.27354863,9978 -225134,O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1,0,0.29393473,9060 -225172,O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])o1,1,0.9818742,1 -225175,Clc1ccc(C#Cc2cccnc2)cc1,0,0.40492794,5495 -225196,[O-][n+]1ccccc1SCc1ccccc1,0,0.23722145,11742 -225245,CCCCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.51672786,3277 -225255,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4Br)cc1c32,0,0.39356732,5775 -225273,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.53553903,2981 -225291,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.29925892,8848 -225303,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1C,0,0.14841963,17696 -225319,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)C1CC1,0,0.17298575,15922 -225320,O=C1Cc2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N1CCC3,0,0.12964989,19108 -225329,Cc1cc(C)cc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.30654836,8537 -225358,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC,0,0.20347278,13789 -225380,Cn1cc(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c1=O,0,0.05266622,23170 -225388,NC(=O)CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.33252564,7625 -225395,CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.70029825,1099 -225401,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)C1,0,0.15039906,17550 -225410,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc(=O)n2c1,0,0.2833727,9524 -225416,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2,0,0.23207551,12000 -225421,O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1,0,0.11239456,20355 -225426,CCCCN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.10499738,20790 -225435,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1,0,0.25741062,10701 -225439,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.33085167,7677 -225444,O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(F)c1,0,0.15456042,17249 -225466,CCOC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2CCCN2CCOCC2)cc1,0,0.3188169,8113 -225476,CC1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.4533182,4453 -225485,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.12860519,19198 -225494,CC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.18460777,15043 -225499,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.15823965,16992 -225512,O=C(Cn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O)NCCc1ccccc1,0,0.20166431,13919 -225537,CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1=O)SCC2,0,0.16643871,16404 -225541,Cc1ccc(CNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.167873,16288 -225545,COc1ccc(Cn2ccnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.19996437,14023 -225565,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.15140194,17468 -225567,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.060753316,22963 -225586,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)[nH]c2=O)cc1,0,0.32016924,8065 -225589,Nn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc(Cc2ccccc2)c1=O,0,0.11440833,20202 -225590,CCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.13377048,18807 -225594,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1,0,0.17497621,15769 -225609,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccco1,0,0.052161384,23178 -225615,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)s1,0,0.06415288,22864 -225623,CC1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.14447285,17986 -225649,O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCCC1,0,0.1108004,20449 -225655,CC1CN(C(=O)Cn2cc(SCC(=O)N3CCOCC3)c3ccccc32)CC(C)O1,0,0.099531025,21134 -225661,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1,0,0.13369596,18816 -225687,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,0,0.24906838,11100 -225723,CC1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.13623483,18626 -225728,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.08604981,21912 -225729,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.09036703,21687 -225789,COc1cccc(-c2ccc3nnc(SCC(=O)N4CCOCC4)n3n2)c1,0,0.08033184,22219 -225790,CCc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12,1,0.8488098,261 -225809,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1OC,0,0.110462725,20469 -225831,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.18543491,14980 -225868,CC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.10414626,20848 -225882,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.23243183,11977 -225895,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCc4ccccc4C3)c2N1Cc1ccc(Cl)cc1,1,0.6218262,1822 -225910,Cc1nc2ccc(Oc3ccccc3)cc2s1,0,0.26985767,10135 -225913,CC1(C)CCC/C(=C\c2ccccc2)C1=O,0,0.4479842,4566 -225915,Fc1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.8120066,398 -225916,COc1ccc(Nc2cccc3ccccc23)cc1,0,0.6132861,1928 -225939,O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1cccc(O)c1,0,0.5540161,2725 -225941,Cc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C,0,0.42216027,5096 -225963,CCOc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.25742167,10700 -225969,CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1,0,0.22852597,12211 -225972,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccccc1Cl,0,0.22594093,12372 -225985,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1,0,0.43165097,4893 -225989,C=C(c1ccccc1)c1ccccc1N,0,0.41880295,5169 -226001,O=C(CNC(=O)c1ccccc1)c1ccccc1,0,0.29068223,9199 -226019,Cc1cc[n+](Cc2ccccc2)c(N)c1,0,0.32399333,7919 -226023,Cc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1,0,0.23110473,12059 -226029,COc1ccc(C(=O)C(=O)c2ccc(OCCO)cc2)cc1,0,0.38396642,6022 -226030,CCOC(=O)c1cccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1,0,0.87126815,175 -226038,COc1ccc2c(c1)C(c1ccccc1)NC(=O)C2,0,0.40877804,5404 -226058,CCN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.1063464,20719 -226060,CC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,0,0.49157122,3694 -226077,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)c1ccccc1,0,0.08404791,22008 -226089,CCNc1nc(NCC)n2c(SCC(=O)Nc3c(C)cccc3C)nnc2n1,0,0.16297995,16646 -226103,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.39174882,5829 -226107,COc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,0,0.137932,18502 -226122,COCCn1ccc2c(OCC(=O)NCc3ccc(C)cc3)cccc2c1=O,0,0.37415615,6315 -226129,O=C(NCCCN1CCCC1=O)c1c(O)nc2sccn2c1=O,0,0.18276368,15194 -226131,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)cc1,0,0.17124191,16029 -226139,COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12,1,0.7301853,858 -226158,CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1,0,0.79187566,487 -226159,CCOc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1,0,0.49027184,3726 -226171,Cc1cccn2c(=O)nc(SCC(=O)N3CC(C)OC(C)C3)nc12,0,0.10120409,21025 -226178,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1,0,0.21182275,13245 -226180,COc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc(OC)c1OC,0,0.3836915,6031 -226181,CC(=O)Nc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.19756027,14165 -226182,CCSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.2524076,10933 -226191,O=C1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)Oc2ccccc21,0,0.24736674,11200 -226196,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCOCC1,0,0.120572805,19756 -226203,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)c(F)c1,0,0.1193715,19844 -226205,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14283575,18111 -226207,C=CCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.2090163,13424 -226210,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1,0,0.34021875,7364 -226216,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Cl)cc1,0,0.20250596,13862 -226217,COc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.17888668,15485 -226224,COc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.14841917,17697 -226226,O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,1,0.19947909,14050 -226240,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.19618788,14247 -226249,COc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1,0,0.12750277,19268 -226286,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc(Br)o1,0,0.36418942,6601 -226314,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.12817232,19230 -226320,COc1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCN(C)CC2)cc1,0,0.19722709,14181 -226321,CCOc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,0,0.39062968,5859 -226329,Cc1c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c(=O)n1C,0,0.2175024,12884 -226335,CCCNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.06959619,22689 -226347,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2F)cc1,0,0.2101076,13353 -226361,COc1cccc(C(=O)NCCS(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.12543747,19405 -226384,COCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.32558432,7862 -226403,N#Cc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.24072495,11569 -226406,CC(C(=O)Nc1ncc([N+](=O)[O-])s1)N1C(=O)c2ccccc2S1(=O)=O,0,0.343832,7242 -226410,CCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.30449277,8616 -226416,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.18040214,15369 -226417,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)Cc2ccc(F)cc2)CC1,0,0.09130683,21622 -226448,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.15731062,17056 -226457,CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)nc12,0,0.40872148,5406 -226460,CCN1CCc2c(OCC(=O)Nc3ccccc3)cccc2C1=O,0,0.1742086,15831 -226473,Cc1c(S(=O)(=O)Nc2cccc3ccccc23)c(=O)n(C)c(=O)n1C,0,0.1853523,14986 -226475,Cc1c(S(=O)(=O)N2CCC(C)CC2)c(=O)n(C)c(=O)n1C,0,0.18536504,14985 -226491,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1,0,0.48042354,3897 -226506,Cc1ccc(S(=O)(=O)N2CCN=C2SC(C)c2ccccc2)cc1,0,0.35990313,6733 -226511,CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1,0,0.75044084,707 -226526,Cc1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.57398653,2412 -226528,CCCCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.08246944,22099 -226547,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1,0,0.033330616,23391 -226552,Cc1ccccc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N,0,0.47721258,3957 -226565,CCOC(=O)c1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.2934071,9089 -226597,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,0,0.5927413,2149 -226601,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc(F)cc1F,0,0.094826825,21440 -226607,COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.09605581,21362 -226616,Cc1cccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.12541044,19408 -226630,COc1ccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,1,0.42526865,5018 -226651,CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.19953613,14049 -226661,COc1ccc(N2CC(NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1OC,0,0.07531297,22445 -226676,O=C(NCC1CCCO1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.11624944,20077 -226677,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)c(C(F)(F)F)c1,0,0.23881312,11663 -226690,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.12005717,19798 -226699,COc1cccc(C(=O)NCCS(=O)(=O)NCc2cccnc2)c1,0,0.123208016,19566 -226702,COc1cccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.05878207,23017 -226740,CC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.13958013,18376 -226775,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1,0,0.03562251,23383 -226810,Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)n1,0,0.32439673,7909 -226812,COc1ccccc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21,0,0.11009235,20490 -226817,COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1,0,0.25914758,10624 -226819,COc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.41708562,5207 -226827,C[C@H](/C=C/[C@@]1(O)[C@H](C)C[C@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.50969446,3378 -226831,COc1ccc(/C=C/C(=O)O)cc1O,0,0.15622534,17130 -226834,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O,0,0.16814098,16259 -226842,C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO,0,0.37501732,6290 -226847,CCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.27594596,9858 -226850,COc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)c1,0,0.19272651,14485 -226863,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CC2)c1,0,0.07281352,22555 -226866,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1,0,0.14530656,17931 -226869,Cc1ccccc1-c1nnn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)n1,0,0.08133762,22161 -226873,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=COCCO2)c1,0,0.2207228,12664 -226879,Cc1ccnc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c1,0,0.15902118,16928 -226884,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.20974989,13371 -226896,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(F)cc2)CC1,0,0.74190116,757 -226906,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.11774277,19970 -226914,O=C(COC(=O)c1ccccc1NCCO)NCCC1=CCCCC1,0,0.098585606,21204 -226939,COc1ccccc1CNC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.08205227,22122 -226951,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)cc1,0,0.22318806,12524 -226988,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)cc1,0,0.24154888,11518 -226995,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(Oc2ccccc2)c1,0,0.14878966,17674 -226999,Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.10488109,20799 -227005,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.070899725,22638 -227011,Cc1ccsc1C(=O)N1CC=C(c2ccccc2)CC1,0,0.2552276,10805 -227025,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.18142685,15285 -227027,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)cc1F,0,0.2885672,9289 -227028,Cc1cccnc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.35766494,6799 -227045,Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1,0,0.1579155,17013 -227053,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])C(=O)C2C)cc1,0,0.18699484,14864 -227083,CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13095148,19004 -227091,O=C(COc1ccccc1Cl)NCC(c1cccs1)N1CCOCC1,0,0.18364671,15124 -227108,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)s1,0,0.4584944,4333 -227114,CCOc1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.36557582,6557 -227118,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.107771315,20639 -227147,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O,0,0.25189683,10966 -227162,Cc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1,0,0.56068784,2617 -227164,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1OCC,0,0.09298732,21539 -227185,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1,0,0.17669365,15652 -227194,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)Cc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12203066,19664 -227204,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1=COCCO1,0,0.11940433,19841 -227227,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.53144747,3049 -227236,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)cc1,0,0.10199846,20970 -227237,CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)CCCCC1,0,0.2905845,9204 -227245,COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.23664908,11775 -227270,COc1ccc(CC(=O)N(C)Cc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12070445,19748 -227284,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.08936605,21734 -227285,COCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.10851305,20594 -227304,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.6796405,1280 -227337,O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NCCN1CCOCC1,0,0.096683405,21335 -227338,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cccnc1Cl,0,0.16341183,16617 -227340,CC(=O)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1,0,0.257908,10678 -227353,Cc1c(C(=O)N2CCC2)oc2ccc(Br)cc12,0,0.30790505,8469 -227354,COc1ccc(-c2cc(C(=O)NCC(c3ccco3)N(C)C)c3ccccc3n2)cc1OC,0,0.84814864,264 -227359,COc1ccc(-c2cc(C(=O)N3CCC3)c3ccccc3n2)cc1OC,0,0.6184229,1866 -227375,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.162113,16711 -227389,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.53225964,3031 -227391,O=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl,0,0.10918,20546 -227400,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.08862235,21785 -227413,CCOc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.38137817,6095 -227422,CCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.035183385,23385 -227423,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccccc1F,0,0.347356,7119 -227433,CCc1noc(C)c1C(=O)NNC(=O)c1nn(CC)c(=O)c2ccccc12,0,0.16857696,16231 -227436,CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1ccccc1,0,0.21371476,13126 -227446,COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.26770204,10221 -227497,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc2ccccc2c1,0,0.18247285,15213 -227503,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2sccc2C(N)=O)n(C)c1=O,0,0.068261646,22741 -227526,CCOc1ccc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OCC,0,0.26861602,10184 -227560,O=C(CNC(=O)c1cccc(F)c1)OCCOc1cccc(Cl)c1,0,0.16502678,16489 -227564,O=C(COC(=O)c1ccccc1NCCO)NCCc1ccccc1,0,0.085579544,21933 -227567,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.31986934,8074 -227575,CC1CC1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.1762991,15682 -227583,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccco1,0,0.097741075,21266 -227588,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.1124331,20351 -227595,CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.225771,12379 -227623,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC(C)O1,0,0.12964486,19111 -227626,O=C(COC(=O)/C=C/c1ccccc1F)Nc1nnc(-c2ccccc2)o1,0,0.11493209,20167 -227668,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1C,0,0.34480393,7207 -227687,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.18863435,14747 -227688,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F,0,0.24626264,11258 -227690,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1,0,0.3027942,8690 -227702,O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1,0,0.06658269,22804 -227708,CC(NCC(=O)NC(=O)NC1CCCC1)c1ccc(Cl)cc1Cl,0,0.20795661,13493 -227725,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1,0,0.078003265,22339 -227727,COc1ccc(OCCOC(=O)CNC(=O)c2cccc(C)c2)cc1,0,0.17654298,15666 -227732,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.24067628,11572 -227757,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.25834206,10659 -227766,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)[nH]c2ccccc12,0,0.27912658,9708 -227768,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.11022478,20483 -227772,CC(=O)c1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.10761182,20646 -227780,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CCC1,0,0.19279793,14475 -227792,CCOC(=O)c1ccccc1NC(=O)C1=COCCO1,0,0.23059338,12093 -227807,O=C1CCCN1c1ccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1,0,0.11717931,20015 -227827,CCOC(=O)C1=C(COC(=O)CCOc2ccc(C)cc2)NC(=O)NC1C,1,0.14962113,17606 -227848,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCC2)CC1,0,0.07318534,22538 -227851,COc1cccc(CNC(=O)CSC(=S)N2CCCC2)c1,0,0.17917944,15461 -227869,O=S(=O)(c1cccc(Br)c1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.084899336,21972 -227881,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCCCCC1,0,0.1287222,19188 -227902,COc1ccccc1CNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.20199585,13902 -227907,CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.31811896,8135 -227915,CN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15539597,17191 -227923,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.090526655,21674 -227928,CCOc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.16478863,16505 -227931,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.16806383,16265 -227943,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.26038796,10570 -227947,O=C(CC1CCCC1)NNC(=O)c1ccc(F)cc1,0,0.06606758,22816 -227948,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.18603803,14932 -227968,CC12CCC(=O)N1C(C(=O)NCc1ccc(Cl)cc1Cl)CS2,0,0.11152162,20409 -227993,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1ccc(F)cc1,0,0.24017023,11600 -227998,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.056258496,23090 -228019,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O,0,0.18548755,14973 -228020,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1,0,0.2185219,12826 -228045,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.18790324,14807 -228052,CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1OCC,0,0.09319771,21524 -228054,CN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1,0,0.16914111,16182 -228066,Cc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1[N+](=O)[O-],0,0.36146078,6688 -228067,CCc1noc(C)c1C(=O)Nc1nc2ccc(OC)cc2s1,0,0.47394904,4019 -228081,COc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2OC)cc1,0,0.10860231,20587 -228085,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.13219939,18926 -228086,CC1CN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC(C)O1,0,0.10172231,20987 -228090,COc1ccc(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1F,0,0.19928494,14059 -228100,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.07841587,22315 -228101,CCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.07880613,22303 -228117,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.25711724,10716 -228120,COc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c([N+](=O)[O-])cc1OC,0,0.35948348,6744 -228123,Cc1ccc(SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.15514627,17210 -228124,Cc1ccc(NC(=O)CSCC(=O)NCc2ccco2)cc1,0,0.1404952,18307 -228146,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)NC1C,0,0.13862415,18441 -228151,Cc1ccc(N(CCC#N)C(=O)COC(=O)COc2c(C)cc(C)cc2C)cc1,0,0.25453615,10839 -228165,COc1ccc(/C=N/OCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.20896366,13430 -228178,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1F,0,0.10244274,20941 -228193,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1,0,0.15226129,17414 -228194,O=C(COC(=O)c1cc(Br)ccc1O)Nc1cccnc1Cl,0,0.23201004,12003 -228222,O=C(COc1cc(Cl)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.27536193,9888 -228236,CC(C)(C)c1ccccc1NC(=O)C1=COCCO1,0,0.22986166,12135 -228257,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.13581513,18651 -228288,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)cc1,0,0.4484925,4556 -228301,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1,0,0.44219756,4666 -228316,CC(OC(=O)C1=COCCO1)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.33978534,7378 -228319,COc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.5517577,2754 -228321,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,1,0.5086254,3393 -228343,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.053322155,23150 -228369,O=C(CSc1ccccc1)NCC1(N2CCOCC2)CCCCC1,0,0.17909034,15465 -228392,CCCC(C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.18162191,15275 -228411,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1C,0,0.07169927,22603 -228421,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1Cl,0,0.1838014,15113 -228435,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1,0,0.2842895,9493 -228437,CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCCCC1,0,0.044440906,23301 -228449,COc1cc(OC)c(C(=O)OCC(=O)NCCC2=CCCCC2)cc1OC,0,0.11079324,20451 -228465,O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.17444904,15809 -228466,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(N(C)C)cc1,0,0.17135917,16016 -228478,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1OC,0,0.28060773,9657 -228501,CC(C)(C)c1ccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.25330478,10896 -228507,CC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.16760366,16309 -228512,COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC,0,0.13219929,18927 -228513,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCC(C(F)(F)F)C3)cc2)cc1,0,0.12043201,19768 -228516,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)s1,0,0.21561319,13008 -228517,O=C(CNC(=O)c1cccs1)Nc1ncccc1O,0,0.12238959,19636 -228531,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccco1,0,0.11723292,20010 -228554,COc1cccc(CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.038275152,23366 -228558,COc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCOCC1,0,0.11210578,20374 -228561,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1,0,0.2252345,12415 -228571,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O,0,0.08227461,22107 -228576,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.10088734,21049 -228602,COc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1,0,0.20028773,14003 -228604,COc1ccccc1C(CNC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)N1CCCC1,0,0.15439972,17260 -228614,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.04571435,23278 -228642,CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.14532052,17928 -228649,CC(C)c1ccccc1OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.18177868,15268 -228671,O=C(CCC1CCCC1)NNC(=O)c1ccccc1O,0,0.1461875,17858 -228680,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccccc1,0,0.110248476,20481 -228718,FC(F)(F)c1ccc2c3n(nc2c1)CCN=C3c1ccc(Cl)cc1,0,0.6891313,1197 -228728,COc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1,1,0.13757817,18524 -228729,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1ccccc1O,0,0.1364942,18608 -228730,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16755217,16317 -228741,O=C(COC(=O)CCc1ccccc1)NC1CCS(=O)(=O)C1,0,0.042508256,23324 -228780,O=C(Oc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.21979357,12725 -228781,Cc1csc(=O)n1CCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.108418904,20599 -228789,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.60967827,1970 -228800,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(-c2ccccc2)cc1,0,0.2483319,11149 -228801,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.13410704,18777 -228809,COc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(OC)c1,0,0.3252306,7880 -228827,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1F,0,0.20306182,13829 -228834,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(N)=O)c2)C1,0,0.08328419,22055 -228850,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,0,0.14313784,18085 -228856,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)nc1,0,0.25905144,10627 -228857,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2c(C)cccc2C)c(=O)[nH]c1=O,0,0.042252615,23329 -228863,COc1ccc2oc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c(C)c2c1,0,0.35681695,6817 -228864,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.22709584,12300 -228872,C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc21,0,0.27457637,9929 -228873,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O,0,0.11559917,20125 -228880,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1,0,0.2610895,10535 -228900,COCCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.06731294,22773 -228923,CC(C)CN(C(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18725546,14846 -228944,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)c1C,0,0.12596013,19373 -228947,O=C(COC(=O)c1ccc(O)cc1O)N=c1sccn1Cc1ccccc1Cl,0,0.34770378,7108 -228948,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.0767299,22389 -228972,CCCCN(C(=O)c1c(C)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.118118346,19940 -228980,CCCOc1ccccc1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.28542933,9432 -228992,O=C(COC(=O)c1cnccn1)NC(=O)c1ccccc1,0,0.11589531,20103 -228994,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OCC,0,0.17506944,15762 -229006,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.06083598,22960 -229016,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccnc3)cc2OC)cc1,0,0.29367876,9070 -229028,O=C(COC(=O)c1cc2c(s1)CCCCC2)NC1CCS(=O)(=O)C1,0,0.13345104,18839 -229065,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C)cn1,0,0.1622948,16704 -229085,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C(=O)CC)cc2)cc1OCC,0,0.072696775,22558 -229089,COc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.329449,7730 -229101,O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1=COCCO1,0,0.19945805,14053 -229125,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1,1,0.76976436,596 -229141,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(Cl)c1,0,0.268917,10174 -229147,COc1ccccc1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.11663065,20041 -229156,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.1220075,19668 -229165,COCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O,0,0.19171633,14547 -229168,COc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1Br,0,0.15813732,17002 -229169,O=C(COc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14030649,18324 -229176,CCc1ccc(C(=O)C(C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.23416618,11890 -229180,CCOc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OCC,0,0.2657689,10312 -229196,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.34220538,7292 -229221,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1,0,0.23851283,11672 -229227,Cc1ccccc1C(=O)NCC(=O)OCCOc1ccc(C(C)C)c(C)c1,0,0.24117948,11546 -229235,COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.34417272,7229 -229246,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccccc2)o1,0,0.19796962,14142 -229257,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCCC2)cc1,0,0.25719377,10715 -229261,COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1,0,0.49613965,3620 -229264,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCCO2,0,0.09876306,21192 -229300,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1,0,0.045868598,23274 -229310,CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.15878104,16946 -229311,COc1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16760886,16308 -229317,CCCCn1c(N)c(N(CCOC)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.07876047,22309 -229322,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O,0,0.08977408,21716 -229326,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.21454135,13075 -229332,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1,0,0.1461559,17860 -229340,CC(C)(C)c1ccc(OCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.16062006,16827 -229342,Cc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.12948889,19121 -229378,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.13819505,18474 -229388,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.23998065,11611 -229391,O=C(COC(=O)CCC1CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.051661722,23191 -229397,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1c(C)noc1C,0,0.16927613,16175 -229414,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)cc1,0,0.1360941,18636 -229434,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.18386137,15111 -229451,Cc1cc(C)cc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1,0,0.2871074,9358 -229455,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.06696423,22783 -229470,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.15842123,16976 -229471,Cc1ccc(NC(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.18838704,14770 -229473,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.12641734,19350 -229478,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,0,0.16732353,16337 -229482,CC(=O)Nc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.083681315,22037 -229485,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.07266499,22560 -229504,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.050573267,23215 -229509,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1F,0,0.21927644,12765 -229530,O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.20393574,13761 -229533,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.075040355,22462 -229541,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,0,0.14921199,17642 -229563,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.14700182,17791 -229579,CCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC,0,0.16124256,16778 -229589,COCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07156799,22608 -229597,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1cccc(C)c1,0,0.095461935,21395 -229605,CCC(C)N(C(=O)COC(=O)COc1c(C)cc(C)cc1C)C1CCS(=O)(=O)C1,0,0.0827752,22082 -229611,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.07966968,22254 -229619,CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCCCC1,0,0.09680556,21324 -229652,CCC(C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)c1ccccc1,0,0.23306541,11942 -229654,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)cc1,0,0.3299954,7708 -229663,O=C(NCc1cccnc1)c1ccc(Br)o1,0,0.13741279,18541 -229677,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.14086664,18282 -229678,CCc1nccc2c1[nH]c1ccccc12,0,0.33003905,7705 -229699,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.13621114,18628 -229709,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(-n2cccc2)c1,0,0.15152618,17457 -229722,Cn1ccsc1=NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.108268805,20603 -229756,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NC1CCCCC1,0,0.10386719,20860 -229763,O=C(NCc1ccccc1F)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.13304292,18876 -229770,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.25074232,11025 -229795,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2O)CC1,0,0.31028283,8398 -229804,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC,0,0.48645422,3795 -229810,COc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1,0,0.5077709,3407 -229818,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C,0,0.09052561,21675 -229835,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1,0,0.22169763,12613 -229839,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c(Cl)cccc12,0,0.5866256,2225 -229854,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1,0,0.08612237,21908 -229859,O=C1COc2ccc(C(=O)COc3ccc(Cl)cc3Br)cc2N1,0,0.53910005,2942 -229880,COc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.37923133,6163 -229891,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.17294332,15926 -229899,CCCCCN(C(=O)CCC(=O)OCc1ccc(Cl)cc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.30081803,8772 -229904,Cc1ccsc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.20427726,13734 -229914,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.4676774,4145 -229916,COc1ccccc1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27041388,10111 -229926,N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1,0,0.15891354,16933 -229927,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1,0,0.22674355,12319 -229936,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC(=O)NC1CCCCC1,0,0.1801648,15388 -229952,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.10908163,20550 -229960,O=C(NC1CCC(O)CC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.09511023,21423 -229962,O=C(CN1C(=O)C2CC=CCC2C1=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.045808766,23275 -229964,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.09746438,21281 -229965,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1,0,0.33125332,7668 -229966,Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.19791259,14145 -229970,Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1,0,0.17631586,15681 -229993,CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1,0,0.18521668,14999 -230003,O=C(c1ccc2ccccc2c1)N1CCOCC1,0,0.15776968,17024 -230039,COc1ccccc1CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.05768792,23048 -230049,CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.12252316,19620 -230062,COc1cccc(CC(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1,0,0.0738954,22520 -230074,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)N(C)c1ccccc1,0,0.076735765,22388 -230092,CSc1ncccc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.098640025,21201 -230109,COCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11105339,20438 -230131,COCCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C,0,0.08325707,22058 -230162,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.09873626,21193 -230163,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.089948155,21706 -230174,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(F)c(F)c3)C(=O)C2C)cc1,0,0.15528752,17198 -230192,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.38522914,5988 -230216,CCCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09354817,21505 -230226,COc1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCCC1,0,0.19732773,14174 -230229,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.17919978,15459 -230232,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.21344815,13147 -230239,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c(C)c1,0,0.09970012,21119 -230278,CN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.24977939,11067 -230281,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1355235,18677 -230282,CCCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1,0,0.14707533,17786 -230293,COCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06385501,22874 -230294,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccccc1)CS2,0,0.0666263,22799 -230300,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)c1,0,0.104347184,20837 -230317,Cc1cc(C)c(OCC(=O)OCC(=O)N2c3ccccc3CC2C)c(C)c1,0,0.25935894,10614 -230358,CSCCC(NC(=O)c1ccco1)C(=O)Nc1cc(C)ccn1,0,0.118676946,19891 -230361,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20155907,13921 -230391,CC1CN(S(=O)(=O)c2cccc(C(=O)N=c3sccn3C)c2)CC(C)O1,0,0.20417018,13739 -230398,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1CC1,0,0.14048967,18309 -230406,O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cc2N1,0,0.22828996,12227 -230428,CC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.06452188,22853 -230432,CCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.11649063,20055 -230437,CC1CCCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)C1C,0,0.11999322,19803 -230438,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cncc(Br)c3)c2)cc1,0,0.29504824,9012 -230447,COc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c(OC)c1,0,0.17854384,15517 -230463,Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.15249018,17400 -230468,CC(Sc1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.13386838,18796 -230470,COCCN(C(=O)COC(=O)CCCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08513762,21960 -230480,Nc1c(N(CCC2=CCCCC2)C(=O)CCCOc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.35285845,6933 -230482,COCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCOC,0,0.18599044,14936 -230507,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCC1,0,0.15603682,17149 -230529,COc1ccc2oc(C(=O)OCC(=O)N(C)c3ccccc3)c(C)c2c1,0,0.48658723,3793 -230544,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(C(F)(F)F)c1,0,0.25933412,10615 -230568,Nc1nnc(SCC(=O)Nc2cc(F)ccc2F)s1,0,0.12561148,19394 -230575,CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21950623,12747 -230594,COc1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1[N+](=O)[O-],0,0.071054675,22634 -230622,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.093199566,21523 -230630,CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12077029,19746 -230642,COc1ccc(C(=O)COC(=O)Cn2c(C)csc2=O)c(OC)c1,0,0.10512655,20775 -230676,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCSc1ccccc1,0,0.07257771,22564 -230684,O=C(Oc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22866493,12203 -230694,O=C(Oc1cccc(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.21272558,13190 -230704,Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15688026,17086 -230709,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.112865,20323 -230715,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.061562255,22940 -230738,CCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.07367163,22523 -230745,Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCC(C)CC2)c(C)c1,0,0.071717694,22602 -230757,COc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.20314312,13817 -230769,CN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14162354,18217 -230773,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.18967862,14680 -230781,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1,0,0.055777196,23100 -230787,CCOc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OCC,0,0.058399573,23027 -230791,Cc1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)n1,0,0.22609676,12361 -230792,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.36493522,6577 -230795,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.274452,9938 -230800,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.078868486,22294 -230813,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.045280214,23286 -230816,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.411212,5350 -230830,CCC1CCCCN1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.100684725,21061 -230832,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.056697946,23081 -230841,CC1CC(C)CN(C(=O)c2ccc3ccccc3c2)C1,0,0.21241646,13204 -230860,CSCCC(NC(=O)COc1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1C,0,0.05916816,23005 -230866,COc1ccc(CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.5499728,2784 -230868,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CC1OC(=O)c2ccccc21,0,0.2409734,11556 -230913,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.18597126,14939 -230930,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.07412013,22505 -230931,Cc1ccc(OC(=O)CCNC(=O)c2ccccc2Cl)c(Br)c1,0,0.23387985,11905 -230939,O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CC1,0,0.12016964,19791 -230948,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C)cn1,0,0.25542307,10793 -230952,Cc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(C)c1,0,0.33074355,7684 -230956,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.10956248,20523 -230967,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.13377291,18805 -230982,CC1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C1,0,0.09476602,21446 -230990,CCc1cc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.18908492,14721 -230994,CCc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.2440996,11373 -231013,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C(=O)N(C)C)c1C,0,0.2168678,12929 -231034,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.18849999,14763 -231040,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1,0,0.30031922,8797 -231052,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(-n2cccc2)c1,0,0.1873906,14838 -231057,CCc1ccc(C(=O)C(C)OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.22041048,12678 -231059,Cc1cccc(NC(=O)CCC(=O)c2cccs2)n1,0,0.1465115,17840 -231061,CC1CCCN(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1,0,0.12723365,19291 -231076,COc1ccccc1C(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.17905504,15469 -231110,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.09245918,21558 -231111,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.14482792,17960 -231133,COc1ccc(Cl)cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14968286,17602 -231154,Cc1ccc(NC(=O)COc2cccc(C)c2C)cc1S(=O)(=O)N1CCCCCC1,0,0.19663176,14214 -231157,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]c1=O,0,0.14472094,17969 -231160,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c2)cc1,0,0.41963366,5151 -231161,CCCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.27727994,9786 -231174,Cc1ccc(C)c(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.079207756,22276 -231182,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.077567026,22355 -231184,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCCC2)cc1,0,0.16108167,16795 -231211,O=C(CSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1,0,0.10011281,21089 -231221,CN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08070168,22197 -231228,COCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22342315,12516 -231240,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1Cl,0,0.4053656,5483 -231241,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.119017765,19870 -231265,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.100898564,21047 -231267,COc1ccc(CC(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.053346183,23149 -231270,COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1,0,0.39359364,5774 -231271,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.1239815,19505 -231274,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,0,0.061577562,22939 -231277,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1C,0,0.37136835,6405 -231278,Cc1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1C,0,0.18269405,15199 -231292,COc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(N)=O)cc2)o1,0,0.1882655,14779 -231318,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccncc1,0,0.07426811,22497 -231334,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccncc2)c1,0,0.05709384,23066 -231342,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(OC)cc2OC)c1C,0,0.32733265,7806 -231352,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.21659718,12946 -231357,COc1ccc(CC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.15100934,17503 -231359,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccco1,0,0.16365297,16593 -231375,Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1,0,0.37896252,6176 -231386,COCCCN(C(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23485492,11856 -231413,Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.17417441,15833 -231422,CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.14430594,17996 -231424,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O,0,0.09064047,21664 -231452,Cc1nn(CC(=O)NC(=O)NC2CCCCC2C)c(=O)c(C#N)c1C,0,0.17247167,15955 -231465,Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1,0,0.5692916,2481 -231469,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.16795415,16281 -231472,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2ccncc2)cc1,0,0.15180518,17436 -231476,Cc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)nc1,0,0.12377909,19517 -231495,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(Cl)cc2)cc1OCC,0,0.47726166,3955 -231510,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.5877272,2206 -231524,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.13624066,18625 -231528,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.12370535,19528 -231529,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.055727713,23102 -231543,COCCN(C(=O)COC(=O)CCCOc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0860517,21911 -231554,Cc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.3444583,7219 -231557,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.059708048,22995 -231559,Cc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1[N+](=O)[O-],0,0.4661271,4185 -231568,COCCN(C(=O)COC(=O)CCOc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07790177,22343 -231582,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccccc1,0,0.1357435,18654 -231654,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.20829676,13468 -231670,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.22867616,12201 -231671,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3021346,8718 -231684,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OCC,0,0.3737588,6330 -231690,COc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.1598298,16875 -231702,Cc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,0,0.33794466,7435 -231708,Cc1ccc(C(=O)NC2CCC(C)CC2)o1,0,0.14576808,17885 -231709,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCC(C)C1C,0,0.091636345,21600 -231711,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.13059923,19029 -231730,CN(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.07972264,22252 -231736,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.117720455,19976 -231738,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc(Br)o1,0,0.045357,23285 -231740,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(OCC(=O)N(C)C)cc1,0,0.21410272,13102 -231742,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC2CCC(O)CC2)c1,0,0.1757105,15719 -231754,O=C(OCC(=O)N1CCCC1=O)c1ccc(O)cc1O,0,0.08889169,21768 -231782,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCS(=O)(=O)C1,0,0.085390784,21941 -231801,O=C(OC(C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1)c1ccco1,0,0.24655153,11248 -231805,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.61656344,1886 -231815,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1OC,0,0.06517508,22835 -231819,Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.06642518,22809 -231826,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)no1,0,0.40900597,5399 -231842,O=C(NCc1ccncc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.24888012,11109 -231855,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccc(Cl)cc1,1,0.41329828,5298 -231857,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.3709069,6414 -231929,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,0,0.135001,18712 -231933,CCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1C,0,0.14206535,18177 -231947,C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.39668113,5713 -231981,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.23542865,11832 -231990,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.28966036,9242 -232001,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.22257236,12555 -232021,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.33417967,7561 -232038,COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.164248,16557 -232055,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCCCCC1,0,0.1432732,18079 -232057,Cc1cc(C)n(CCCNC(=O)C2CC(=O)N(Cc3ccccc3)C2)n1,0,0.08349679,22046 -232067,Cc1cccc(NC(=O)CNC(=O)c2ccc3nc[nH]c3c2)c1C,0,0.18963863,14683 -232086,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)cc2c1C,0,0.63027626,1733 -232094,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.10111614,21035 -232098,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1C,0,0.20724463,13533 -232106,CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1ccccc1C(F)(F)F,0,0.11077863,20452 -232119,COc1ccc(N2CCN(C(=O)COC(=O)COc3cc(C)cc(C)c3)CC2)cc1,0,0.15898041,16930 -232123,COc1ccc(N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)cc1,0,0.14237018,18154 -232137,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(C)cc1,0,0.060625277,22971 -232148,COc1cccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1,0,0.1584205,16977 -232165,CN(C)C(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1,0,0.70851755,1032 -232181,COc1ccc(S(=O)(=O)N2CCC(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1OC,0,0.053729683,23139 -232199,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.3129421,8295 -232208,CC(Oc1ccc(Br)cc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.23618795,11799 -232225,COc1ccc(-c2csc(NC(=O)CSCc3c(C)noc3C)n2)c(OC)c1,0,0.502446,3495 -232232,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2C(C)(C)C)no1,0,0.16233903,16699 -232243,O=C1COc2ccc(C(=O)COC(=O)Cc3ccccc3)cc2N1,0,0.16294095,16651 -232249,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1=O,0,0.18065573,15348 -232252,Cc1c(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.11350482,20269 -232272,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC(C(F)(F)F)C1,0,0.112615235,20339 -232277,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.123733275,19522 -232301,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2,0,0.28567603,9415 -232312,COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C(C)Oc3ccc(F)cc3)cc2)cc1,0,0.38044816,6127 -232328,CN(C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1CCS(=O)(=O)C1,0,0.18450648,15050 -232346,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1OC(F)F,0,0.14138469,18243 -232372,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.05206681,23180 -232377,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,0,0.49913296,3560 -232395,Cc1cc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)nc2ccccc12,0,0.23963086,11629 -232400,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC(C(F)(F)F)C1,0,0.1357111,18662 -232414,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)c2)CC1,0,0.17350987,15877 -232426,CCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.0981866,21234 -232429,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.20352578,13785 -232433,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.13662317,18602 -232439,COCCN(C(=O)COC(=O)Cc1cccc(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.052884072,23163 -232462,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.20110448,13947 -232463,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c1,0,0.13054731,19034 -232465,COc1ccc(N2CC(C(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c(OC)c1,0,0.06503643,22839 -232481,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1C,0,0.1642932,16552 -232486,COc1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc(Cl)c1OC,0,0.17702974,15622 -232505,CC1CC(C)CN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)C1,0,0.1481293,17716 -232536,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2Cl)cc1OCC,0,0.13569239,18665 -232545,Cc1ccc(C(=O)C(C)OC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.12862498,19195 -232559,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.10183523,20982 -232568,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1,0,0.50647956,3425 -232569,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.20027404,14006 -232575,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1ccsc1,0,0.20094012,13957 -232577,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1,0,0.032486383,23394 -232581,Cc1occc1-c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C,0,0.074511915,22489 -232583,N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.108946525,20561 -232585,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.07132139,22622 -232592,CCCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06989748,22681 -232596,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC(C)O1,0,0.3449477,7202 -232601,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.14586194,17875 -232606,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.14676829,17815 -232612,Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3ccsc3n2)c1,0,0.08914953,21747 -232619,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCNC(C)=O)cc1,0,0.13718544,18560 -232623,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1ccccc1C,0,0.07877459,22307 -232629,CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CCCCC1,0,0.24507862,11318 -232633,O=C(CCSc1ccccc1)NNC(=O)c1ccccc1F,0,0.108679555,20583 -232646,N#CC1(NC(=O)COC(=O)CSc2ccc(F)cc2)CCCCC1,0,0.08935319,21736 -232688,CCCN(C(=O)COC(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12114325,19724 -232697,CCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10409013,20850 -232709,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.06839966,22736 -232713,O=C(CCNS(=O)(=O)c1ccccc1)OCc1nnc(-c2ccccc2)o1,0,0.13471529,18738 -232721,O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.08267143,22087 -232726,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1239088,19511 -232737,O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.120919645,19736 -232795,COc1cccc(CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c1OC,0,0.09865571,21197 -232798,CCCn1c(=O)n(C)c(=O)c2c(SC(C)C(=O)NCC3CCCO3)nc(CC(C)C)nc21,0,0.20405969,13748 -232810,CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c(=O)[nH]c1=O,0,0.12794471,19245 -232820,COc1ccccc1C(=O)NCCC(=O)Nc1nc2ccccc2[nH]1,0,0.24908912,11097 -232829,CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1,0,0.1807951,15335 -232838,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15151827,17458 -232841,COc1ccccc1C(=O)NC(=O)COc1ccc(Cl)cc1Cl,0,0.23008847,12122 -232843,CC(C)CN(C(=O)COC(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.079651885,22255 -232852,Cc1cc(C(=O)CCC(=O)Nc2ncccc2O)c(C)s1,0,0.20532028,13668 -232867,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.21293594,13177 -232872,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1,0,0.18246858,15214 -232874,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)CC2)cc1C,0,0.29131937,9172 -232875,O=C(COC(=O)Cc1ccccc1)NC(=O)NC1CCCCC1,0,0.098207735,21228 -232887,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.13073213,19022 -232895,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.18107511,15311 -232896,CC(OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18764319,14826 -232909,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.09448643,21454 -232913,CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1,0,0.15516968,17208 -232915,CCOc1ccc(C(=O)CCC(=O)Nc2ccc(C)cn2)cc1,0,0.23612407,11804 -232939,Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1,0,0.17531277,15749 -232942,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(Cl)cc3)oc(C)c12,0,0.38711625,5948 -232948,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1nnc(-c2ccco2)n1CC,0,0.04003003,23352 -232968,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2C)C1=O,0,0.12848063,19206 -232972,CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.31162348,8358 -232988,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)cc1,0,0.24975353,11068 -232997,CCCn1c(N)c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c(=O)[nH]c1=O,0,0.58120126,2309 -233001,Cc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1,0,0.09811942,21237 -233004,Cc1ccnc(NC(=O)CNC(=O)c2ccco2)c1,0,0.097368695,21290 -233006,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1,0,0.46302024,4250 -233016,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1,0,0.15762025,17036 -233018,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(Cl)nc1,0,0.555231,2705 -233032,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccs5)CC4)c23)cc1,0,0.65639126,1498 -233035,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.18440275,15062 -233055,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(Br)cc2)c1,0,0.11194051,20387 -233068,O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCC1,0,0.6376013,1658 -233079,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccccc1C,0,0.12511137,19430 -233093,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1c(Cl)cccc1C(F)(F)F,0,0.17626399,15684 -233107,CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1OCC,0,0.113781504,20244 -233130,Cc1cc(C(=O)NC2CCCC(C)C2C)c2ccccc2n1,0,0.31657636,8182 -233134,COc1ccccc1C(=O)NCCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.08900346,21761 -233140,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.058980986,23009 -233163,COc1cccc(COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c1OC,0,0.09923671,21152 -233208,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.09938313,21146 -233233,CCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1,0,0.20996514,13358 -233234,N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2CC3C=CC21O3,0,0.35158947,6982 -233238,COC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C,0,0.2871541,9351 -233248,Nc1ccnc(=O)[nH]1,0,0.17198414,15978 -233249,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0,0.14664932,17829 -233261,COc1ccc(COc2cccc(C=O)c2)cc1,0,0.5003273,3537 -233268,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O,0,0.56875664,2490 -233273,CC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.483285,3842 -233286,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c([N+](=O)[O-])c2)cc1,0,0.41211146,5330 -233304,Nc1ccc(C(=O)[O-])cc1,0,0.1954474,14290 -233307,CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC,0,0.18330902,15156 -233322,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccccc2F)c1,0,0.20988059,13366 -233331,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.15988512,16872 -233346,Cc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1C,0,0.17569642,15720 -233371,Cc1ccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.083920605,22016 -233374,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(C)cn1,0,0.12749663,19269 -233378,COc1ccccc1C(=O)NCCC(=O)NC1CCCCC1C,0,0.090952545,21646 -233384,Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc1,0,0.2605756,10560 -233394,COc1ccccc1OC(C)C(=O)N1CCc2ccccc21,0,0.24035321,11592 -233425,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCCC1,0,0.2223115,12574 -233427,CCOc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.14253236,18138 -233432,Cc1nnc(SCC(=O)Nc2nccs2)n1N,0,0.08030364,22221 -233470,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,0,0.353298,6918 -233474,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.17128538,16024 -233476,CCOc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.31820658,8132 -233488,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.08022099,22227 -233493,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1F,0,0.37170655,6392 -233524,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-],0,0.19308802,14455 -233534,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.2858524,9409 -233542,COc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2OC)cc1,0,0.076114334,22414 -233553,CCCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10437975,20832 -233557,CSc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1,0,0.21493693,13051 -233575,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(F)cc3)oc(C)c12,0,0.34290683,7272 -233577,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)cc1,0,0.28372744,9513 -233582,Cc1cccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.22416976,12476 -233587,CC(C)Cc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.1670232,16366 -233605,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1OCC,0,0.28850895,9292 -233606,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.080572814,22206 -233608,O=C(COc1ccc([N+](=O)[O-])cc1)NCC(c1cccs1)N1CCOCC1,0,0.14064063,18297 -233628,CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.20332137,13803 -233631,CC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)nc1-c1ccccc1,0,0.49091107,3705 -233645,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.12692581,19319 -233655,O=C(Nc1ccc(F)c(F)c1)C1=COCCO1,0,0.1240753,19500 -233658,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.24857998,11133 -233659,CCC(C)N(C(=O)COc1ccccc1C#N)C1CCS(=O)(=O)C1,0,0.10689541,20686 -233660,COc1ccc2oc(C(=O)Nc3ccc(C)cn3)c(C)c2c1,0,0.47422865,4011 -233666,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccncc3)n2CCC)c(=O)[nH]c1=O,0,0.048184443,23244 -233673,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1N1CCCC1,0,0.11240992,20354 -233689,CCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06214074,22923 -233696,CC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.09848776,21209 -233707,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.12696593,19313 -233713,CCC(C(=O)OCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.061291344,22948 -233718,O=C(Cc1c(F)cccc1Cl)NCC(=O)OCc1ccccc1,0,0.22954951,12157 -233728,Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.22628099,12348 -233731,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCC(c1ccco1)N1CCCCC1,0,0.13337524,18846 -233739,COCCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06927361,22703 -233741,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1,0,0.15082608,17520 -233754,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.15626626,17127 -233775,CN(CC(=O)Nc1ccccc1Cl)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.17146744,16007 -233781,Cc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)n1,0,0.23155588,12031 -233786,CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.34221834,7291 -233791,CCCn1c(SC(C)C(=O)N2CCOCC2)nc2ccc(Br)cc2c1=O,0,0.2068818,13565 -233792,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.28160465,9610 -233800,CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20985182,13367 -233806,Cc1cc(C)c(OCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1,0,0.23803185,11700 -233809,Cc1ccc(-c2nc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.22063574,12668 -233814,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(C(F)(F)F)cc1,0,0.19054036,14620 -233836,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3-c3ccccc3)C2)cc1,0,0.5882299,2201 -233839,O=C(CSc1ccc2c(c1)OCCO2)Nc1ncccc1O,0,0.25942546,10609 -233852,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1,0,0.18817312,14784 -233853,Cc1cccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)c1,0,0.12873551,19185 -233861,CC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N,0,0.209561,13381 -233877,O=C(CSc1ncccn1)NCCC1=CCCCC1,0,0.0989258,21177 -233887,CC(C)CCOc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.10360528,20881 -233891,CCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(C(=O)OC)ccc2c1=O,0,0.080025464,22239 -233893,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.110281356,20476 -233902,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.19018315,14644 -233903,O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.2829506,9544 -233906,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C(C)=O)cc2)cc1OCC,0,0.07590558,22420 -233931,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.19518673,14308 -233933,COc1ccc(C(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.181006,15317 -233945,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC,0,0.119574904,19830 -233952,OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O,0,0.32298943,7955 -233967,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1,0,0.14202183,18181 -233995,Cc1onc(-c2ccccc2)c1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.39250672,5809 -234009,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.1368801,18585 -234012,CC(C)CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.104983635,20792 -234029,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O,0,0.22215128,12584 -234032,COc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1OC,0,0.1308082,19015 -234039,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(Br)cc1,0,0.0647321,22849 -234049,[O-][n+]1c2ccccc2c2n1CCN=C2c1ccc(Cl)cc1,0,0.55199295,2751 -234062,CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(Cl)cn1,0,0.2154126,13024 -234065,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.13847749,18453 -234075,CCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O,0,0.19144934,14564 -234085,O=C(NCC(c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.5942337,2135 -234104,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.41625446,5229 -234112,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.26147577,10523 -234123,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O,0,0.07053477,22653 -234124,COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)cc(OC)c1OC,0,0.3066286,8533 -234147,O=C(Cc1ccsc1)NNC(=O)c1ccccc1Cl,0,0.13281816,18893 -234152,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1,0,0.07598142,22416 -234156,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1C,0,0.11167253,20398 -234160,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.02393152,23409 -234174,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.08220977,22111 -234186,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4F)cc3)nn12,0,0.14254077,18136 -234195,COc1ccccc1CNC(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.13313578,18867 -234202,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.25977603,10588 -234208,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.5167978,3275 -234216,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.09887959,21184 -234218,CN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12811872,19233 -234223,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.10262108,20933 -234249,CCOC(=O)N1CCN(C(=O)COC(=O)COc2c(C)cc(C)cc2C)CC1,0,0.071392566,22618 -234261,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cnccn1,0,0.038469534,23363 -234270,CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.13017389,19068 -234275,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC1)(C3)C2,0,0.09672976,21331 -234279,CCCn1c(CCC(=O)NCc2cccc(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.16066243,16822 -234284,O=C(CCCCO)c1ccc(O)c(Cl)c1,0,0.4662699,4182 -234294,CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,0,0.44195136,4674 -234299,Cc1ccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.18071653,15344 -234300,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09122425,21626 -234305,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1OCC,0,0.3765575,6248 -234306,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O,0,0.15063164,17537 -234309,O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)NCc1ccco1,0,0.0942621,21462 -234313,NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.09391961,21480 -234314,CC1CC(C)CN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)C1,0,0.0718464,22596 -234315,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.090209134,21696 -234368,COCCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12539999,19409 -234373,O=C(COC(=O)C1CCC1)NCc1ccc(Cl)cc1Cl,0,0.050796367,23212 -234389,CC1CCCC(C)N1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.11777304,19967 -234426,Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.11361889,20263 -234428,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.04467912,23298 -234439,Cc1csc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)n1,0,0.2884063,9298 -234441,CCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.30210623,8720 -234456,Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.5813285,2306 -234468,CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1,0,0.12588471,19376 -234475,CCOCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1-c1ccncc1,0,0.3055207,8575 -234485,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.08467922,21982 -234486,O=C(NNC(=O)c1ccccc1O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.16525781,16472 -234487,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.21340124,13149 -234506,COc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)c(OC)c1,0,0.37268788,6364 -234519,COc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.0818176,22136 -234526,CC(C)OCCCn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O,0,0.17439887,15812 -234534,Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)o1,0,0.67877233,1284 -234541,O=C(Nc1nc2ccc(F)cc2s1)C1=COCCO1,0,0.46082184,4288 -234557,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.02406472,23407 -234576,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.2852482,9443 -234583,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCCC1,0,0.11503365,20159 -234585,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O,0,0.10496752,20794 -234594,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1,0,0.30246404,8711 -234596,CC(=O)Nc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1,0,0.20443426,13720 -234597,Cc1c(NC(=O)CSc2nncn2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.17674808,15648 -234600,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cccc(C(C)=O)c2)c(=O)[nH]c1=O,0,0.06664906,22798 -234607,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccc(F)cc3)C1=O)CS2,0,0.22625858,12351 -234625,COCCN(C(=O)COC(=O)CCn1c(C)csc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06915902,22708 -234637,CC(OC(=O)CCC1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.15577298,17166 -234646,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.06970004,22685 -234647,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC(C)OC(C)C1,0,0.090673506,21661 -234652,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.25515717,10809 -234659,COc1ccc(-c2nc(SCC(=O)Nc3c(F)cccc3F)n[nH]2)cc1,0,0.24194968,11491 -234674,CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1OCC,0,0.060057413,22987 -234676,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.086934485,21870 -234682,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccccc1,0,0.14442636,17988 -234688,COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.13706657,18571 -234692,CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1,0,0.43118528,4904 -234703,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.08382175,22026 -234744,Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1O,0,0.07747336,22358 -234770,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccc(C)cc1,0,0.113658756,20260 -234775,O=C(COC(=O)/C=C/c1ccccc1)Nc1cccnc1Cl,0,0.18202125,15250 -234783,COCCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08723829,21853 -234811,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1,0,0.44788623,4573 -234818,CCc1noc(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc(OC)cc2)C1=O,0,0.569144,2484 -234822,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.12646756,19348 -234825,COc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.07939021,22266 -234835,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.24321997,11423 -234837,Cc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1,0,0.09545945,21396 -234854,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.18853526,14758 -234856,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12616092,19362 -234875,Cc1ccnc(NC(=O)CNC(=O)c2ccccc2)c1,0,0.093613006,21502 -234885,Cc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.37167993,6393 -234886,CC(Oc1ccccc1C(N)=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14965852,17603 -234895,O=C1NC2(CCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.14982949,17588 -234896,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3c(Cl)cccc3c2C)c(=O)[nH]c1=O,0,0.22665721,12322 -234900,N#Cc1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.08957274,21727 -234915,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.27232063,10031 -234923,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cc([N+](=O)[O-])ccc1F,0,0.21879105,12807 -234926,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.11523606,20149 -234945,CCc1noc(C)c1C(=O)NCCc1c[nH]c2ccccc12,0,0.24303465,11430 -234952,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.19382262,14400 -234954,Cc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1,0,0.16724348,16347 -234955,Cc1n[nH]c(=O)c2c(NC(=O)CSc3c(Cl)cccc3Cl)oc(C)c12,0,0.43034983,4916 -234956,CC(C)CN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14361908,18045 -234959,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1,0,0.33054504,7688 -234966,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.15013506,17564 -234969,Cn1cccc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.14126721,18250 -234974,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCNC(=O)c1ccco1,0,0.13057552,19032 -234985,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.22016169,12702 -234990,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1,0,0.14537674,17925 -235008,Cc1cc(OCC(=O)NNC(=O)c2ccncc2)ccc1C(C)C,0,0.067825615,22757 -235013,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.13146673,18972 -235024,O=C(CCC(=O)c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.1038372,20865 -235026,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.038094074,23368 -235028,CC1CCC(NC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.07043376,22659 -235042,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.056195237,23091 -235045,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.15039405,17551 -235060,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.17503682,15764 -235079,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0,0.16897756,16196 -235087,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1,1,0.5827816,2282 -235090,COc1ccc(OC)c([C@@H](O)[C@H](C)NC(C)(C)C)c1,0,0.20072378,13973 -235094,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.26905018,10165 -235117,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,0,0.06570682,22827 -235133,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.53658456,2968 -235138,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0,0.1658014,16435 -235159,CCCCn1c(N)c(N(CC(C)C)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O,0,0.23391199,11902 -235163,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccc(Br)cc1,0,0.07882085,22301 -235165,CCN(C(=O)COC(=O)CCn1c(C)csc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0756527,22432 -235180,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.18584806,14950 -235185,NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.15140961,17467 -235186,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.28954604,9248 -235192,Cc1ccc(OCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.14992043,17582 -235199,O=C(COC(=O)c1cc(Br)ccc1O)NNC(=O)c1cccs1,0,0.16671945,16383 -235210,COc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1,0,0.19310012,14453 -235211,COc1cccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)c1,0,0.25141862,10991 -235214,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.08273577,22083 -235227,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1,0,0.16716228,16350 -235250,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0,0.2551611,10808 -235265,Nc1ccc(C(=O)O)c(O)c1,0,0.12241922,19633 -235266,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.29891184,8860 -235282,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.30950296,8420 -235285,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0,0.27251,10025 -235290,Cc1ccccc1C(=O)NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.096054465,21363 -235291,CC(=O)c1ccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.078853264,22296 -235295,COc1cc(C(=O)NNC(=O)COc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1,0,0.050464712,23216 -235296,COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.09907543,21165 -235317,Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(O)c3)sc2c1,1,0.8692829,180 -235318,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.124059856,19502 -235325,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1OC,0,0.40336922,5535 -235329,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.13009499,19074 -235332,Cc1ccccc1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.44456363,4631 -235347,COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.8980238,114 -235354,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(C(C)C)nc3oc2c1,0,0.4057901,5473 -235362,COc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.19538909,14293 -235386,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.45916396,4323 -235395,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.22974196,12142 -235401,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O,0,0.0814987,22153 -235402,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.32499674,7888 -235419,Nc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.27944702,9694 -235431,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.08665947,21880 -235435,CCc1ccc(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.12570153,19388 -235443,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.16662875,16390 -235466,CCc1ccccc1N1CSC2=C(C#N)C(c3cc(OC)c(OC)cc3OC)CC(=O)N2C1,0,0.33297285,7607 -235504,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccco1,0,0.17000255,16126 -235522,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.12684079,19325 -235523,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.088839784,21772 -235527,CC(Oc1ccccc1F)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.053414974,23148 -235552,COC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc([N+](=O)[O-])c1,0,0.24871466,11124 -235566,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cnnn2)c1,0,0.053919513,23135 -235573,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,0,0.18307444,15178 -235575,Nc1c2c(nc3ccccc13)CCCC2,0,0.56977165,2472 -235577,c1ccc2c3c([nH]c2c1)CNCC3,0,0.2912931,9176 -235609,Nc1cc([N+](=O)[O-])ccc1O,0,0.311286,8365 -235610,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.54442793,2864 -235612,Cc1cc([N+](=O)[O-])ccc1N,0,0.28219023,9578 -235642,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.20841558,13456 -235646,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.6766065,1311 -235653,CC(C)(C)OC(=O)NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.051782135,23186 -235658,NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.041627146,23335 -235672,COc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.3051155,8589 -235678,COc1cccc(NC(=O)C(C)C)c1,0,0.17575803,15716 -235682,O=C(Nc1ccc(F)c(Cl)c1)C1CCCCC1,0,0.23795557,11705 -235685,Cc1ccc(NC(=O)C2CCCCC2)cc1C,0,0.22428729,12469 -235699,N#Cc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1,0,0.20570277,13642 -235706,Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.54260164,2895 -235736,CCOP(=O)(OCC)OCC,0,0.18768924,14823 -235737,Cc1cccc(C(=O)O)c1[N+](=O)[O-],0,0.14350761,18056 -235738,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0,0.36506248,6574 -235744,C/C=C/CC#N,0,0.26435116,10389 -235779,Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(=O)O)cc1,0,0.37066758,6424 -235802,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C,0,0.46926135,4115 -235823,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.3936153,5772 -235840,COc1ccc(-c2cn(CCO)c(-c3ccncc3)n2)cc1,0,0.2766703,9819 -235862,CN(C)C1=NC[C@H](Cc2ccccc2)N1CC1CCCCC1,0,0.29792362,8900 -235865,C[C@H]1CN=C(N(C)C)N1CCc1ccc(F)cc1,0,0.27358335,9976 -235876,CCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.19914494,14067 -235890,C[N+](C)(C)CC(=O)O,0,0.13958251,18375 -235898,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,0,0.7412619,761 -235927,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0,0.2092736,13404 -235928,C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,0,0.496772,3613 -235948,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,0,0.12220869,19649 -235955,C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34OC3C[C@]2(O)[C@@]14C,0,0.55522203,2706 -235964,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,0,0.4432279,4654 -235969,CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CCN(C)[C@H]3Nc2ccccc21,0,0.36334783,6628 -235977,O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.27185,10056 -235989,CCCCc1cc2ccccc2c(OCCN(C)C)n1,0,0.39363658,5770 -236007,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0,0.30059314,8782 -236011,CC(C)NC[C@H](O)c1ccc(O)c(O)c1,0,0.13592212,18645 -236023,CCCN(CCC)C1CCc2ccc(O)cc2C1,0,0.26778564,10215 -236055,COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O,0,0.7040708,1074 -236062,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.4483445,4558 -236066,N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(O)cc1,0,0.5734586,2422 -236078,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O,0,0.48659164,3792 -236082,NCCc1ccc(S(=O)(=O)F)cc1,0,0.19983555,14031 -236085,CN1CCC[C@H]1c1cccnc1,0,0.18486667,15023 -236101,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0,0.32870254,7761 -236108,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,0,0.60554594,2015 -236142,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.46640137,4178 -236152,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,1,0.45621502,4376 -236166,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.68440276,1238 -236168,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,0,0.5527402,2739 -236193,O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F,0,0.44977838,4532 -236194,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12,0,0.7112136,1017 -236207,Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1,0,0.49320883,3662 -236226,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,0,0.29275957,9111 -236232,O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1,0,0.22469272,12445 -236263,Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.64501053,1599 -236277,COC(=O)Nc1nc2ccc(SC(C)C)cc2[nH]1,1,0.6180048,1872 -236292,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.8541504,230 -236303,CCC(CC)CN1C(N(C)C)=NC[C@@H]1CC(C)C,0,0.222174,12582 -236334,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.14754026,17748 -236338,Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.5459343,2841 -236353,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.44441476,4634 -236354,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.21801563,12850 -236366,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.5335637,3011 -236380,Cc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17528644,15751 -236382,O=C(O)/C(=C\c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,0,0.5194745,3226 -236383,O=C(O)c1ccccc1Nc1ccccc1,0,0.1784793,15521 -236386,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.22935681,12165 -236392,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.104960606,20795 -236404,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13795248,18498 -236413,CC(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08225839,22108 -236414,NC(=O)C1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.08061102,22205 -236416,O=C(COC(=O)CC1CCCC1)Nc1cccc(F)c1,0,0.06141961,22945 -236421,CC(NC(=O)COC(=O)CNC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.04207585,23331 -236436,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.30625004,8548 -236445,O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccc(Cl)s1,0,0.12001727,19802 -236449,COc1ccc(OC)c(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.22731704,12285 -236476,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.39268544,5800 -236496,CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(F)cc2)ccc1O,0,0.8733508,169 -236499,CCc1ccccc1OCC(=O)NNCC(=O)Nc1cccc(C#N)c1,0,0.1335694,18826 -236505,O=C(OCC(=O)N1CCOCC1)c1cnc(Cl)c(Cl)c1,0,0.0711308,22630 -236506,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.2286713,12202 -236511,O=C(COC(=O)c1cnccn1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.120109886,19796 -236526,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1S(N)(=O)=O,0,0.28937167,9254 -236530,Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C1CC1,0,0.5073137,3415 -236547,COc1cc(CC(=O)OCC(=O)NC2CCCC2)cc(OC)c1OC,0,0.08379245,22030 -236548,N#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.103471085,20892 -236567,Cc1ccccc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.30670738,8532 -236583,CC1CCCCC1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.113699704,20255 -236607,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.10436234,20835 -236611,CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.12866949,19191 -236612,COc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.29436058,9041 -236614,Cc1c(Cl)cnc(NC(=O)COC(=O)COc2ccccc2)c1Cl,0,0.09763038,21270 -236625,CC(=O)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.2382589,11686 -236641,CCN(C(=O)COC(=O)c1oc2ccc(OC)cc2c1C)C1CCS(=O)(=O)C1,0,0.13517378,18701 -236658,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.27528468,9890 -236663,NS(=O)(=O)c1ccc(CCNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.12437503,19478 -236677,COc1ccccc1NC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.4729872,4040 -236700,O=C(COC(=O)c1ccccc1O)NC(=O)NCc1ccccc1,0,0.21031056,13340 -236721,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1,0,0.27779418,9760 -236723,COc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.13022277,19063 -236730,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O,0,0.16600776,16426 -236736,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.21213211,13227 -236757,COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O,0,0.3297335,7720 -236800,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O,0,0.12735204,19283 -236802,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.17133415,16017 -236809,CC(C)(CNC(=O)CNC(=O)c1ccccc1F)N1CCOCC1,0,0.051488653,23196 -236822,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.3206426,8050 -236826,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1,0,0.107024096,20679 -236828,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(C)CC2)cc1,0,0.077276416,22364 -236837,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C,0,0.27703175,9799 -236861,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1,0,0.07541701,22438 -236871,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.080796115,22189 -236879,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NCc1ccccc1,0,0.27055416,10106 -236885,COC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.082133204,22115 -236886,Cc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(C)c2)no1,0,0.18258806,15208 -236888,O=C1CCC(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)=NN1,0,0.1612942,16772 -236891,COc1ccc(C)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.3252954,7877 -236909,Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCCC1,0,0.16070883,16818 -236935,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccccn1,0,0.10347524,20891 -236945,CCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.21192905,13238 -236956,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCC1,0,0.09521472,21412 -236968,Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCCC4=CCCCC4)nc32)c1,0,0.2916789,9155 -237001,CC(C)CN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.06504474,22838 -237027,CCC1(C)NC(=O)N(CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)C1=O,0,0.055755638,23101 -237033,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(C)on2)cc1,0,0.1547163,17237 -237039,CCc1sc(C(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1C,0,0.15609118,17140 -237045,CC(OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.11434757,20203 -237078,CN(C(=O)COC(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.078110814,22331 -237097,Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.1488309,17668 -237124,COc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.40213528,5561 -237125,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.35459816,6877 -237127,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc2c(c1)OCO2,0,0.11400896,20227 -237131,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.06379864,22877 -237144,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.08214752,22114 -237146,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.28634092,9388 -237163,COC(=O)c1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.26518074,10343 -237170,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1396133,18369 -237173,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)Nc2cccc(Cl)c2)cc1,0,0.170582,16085 -237180,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)Nc2cccc(C)c2)cc1,0,0.10851332,20593 -237186,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.21619564,12974 -237192,COc1ccc(C(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1,0,0.18075198,15338 -237197,CC(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.16671598,16384 -237205,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.36893597,6467 -237215,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.06692283,22785 -237216,CCOCc1c(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)oc2ccccc12,0,0.67735076,1302 -237222,Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.2952213,9007 -237223,Cc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1,0,0.31247747,8322 -237232,Cc1nc(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)s1,0,0.07810975,22332 -237244,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.14477992,17964 -237274,COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NNC(=O)c3ccccc3O)c2)cc1,0,0.5099538,3375 -237285,COc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1OC,0,0.73950136,775 -237287,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1,0,0.20051281,13986 -237293,CC1CCC(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.06343992,22885 -237317,O=C(O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.12076701,19747 -237318,O=C(COC(=O)Cc1ccccc1F)NCCc1ccccc1,0,0.06349413,22884 -237335,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O,0,0.12435963,19479 -237337,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.22041766,12677 -237350,Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)c1C,0,0.5790742,2337 -237366,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.113765754,20246 -237383,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCC2)cc1,0,0.24705575,11218 -237384,CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)sc(C)c1CC,0,0.3654463,6561 -237386,CCSc1nnc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)s1,0,0.12209784,19655 -237397,Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1F,0,0.27041808,10110 -237407,COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1,0,0.18835047,14774 -237409,O=C(CSc1nnnn1-c1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.100660875,21065 -237412,CCOc1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCCC1,0,0.18213134,15239 -237435,CC(C)(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.11785535,19958 -237442,Cc1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.18569805,14958 -237445,Cc1ccsc1CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.25547284,10790 -237451,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)C2=O,0,0.21001704,13354 -237460,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccnn1C1CCCC1,0,0.09807557,21239 -237467,COc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c1,0,0.32150427,8013 -237472,Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.08398165,22013 -237482,CCOC(=O)c1cccc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.24560387,11283 -237487,CCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1,0,0.2672716,10234 -237494,O=C(COc1ccccc1Br)N1CCN(C(=O)c2cccs2)CC1,0,0.14258522,18132 -237500,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(C(C)C)cc1,0,0.43756446,4765 -237522,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.06759264,22763 -237526,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)NCC3COc4ccccc4O3)C2=O)cc1,0,0.17310719,15913 -237546,CC(C)CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12656686,19341 -237564,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1,0,0.24435747,11361 -237568,O=C(OCC(=O)N1CCCCC1)c1c[nH]c2ccccc12,0,0.14045905,18313 -237579,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3332917,7592 -237581,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.16358839,16599 -237595,CC(=O)c1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)c1,0,0.13569918,18663 -237603,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.1010151,21040 -237612,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1cccnc1,0,0.10582561,20743 -237625,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c1,0,0.18559219,14964 -237626,CCc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.20849828,13451 -237638,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1Cl,0,0.1509492,17508 -237641,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.17867412,15504 -237649,Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C(C)C,0,0.25839683,10656 -237655,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.08134837,22160 -237675,Cc1nn(CC(=O)N(C)C2CCC(C)CC2)c(C)c1S(=O)(=O)N(C)C,0,0.12386647,19513 -237676,O=C(NCC(c1ccco1)N1CCCC1)c1cc2ccccc2s1,0,0.5629075,2578 -237691,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)n1,0,0.12912476,19156 -237693,CN(C(=O)CSc1nnc(-c2ccccc2F)n1N)C1CCCCC1,0,0.07184432,22598 -237709,CCOc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OCC,0,0.1456499,17894 -237714,Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.4624556,4256 -237724,Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2cc(C)n(C3CC3)c2C)CC1,0,0.20829174,13469 -237736,O=C(NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1,0,0.08264905,22088 -237794,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2cccs2)c1C,0,0.20069663,13978 -237799,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC1,0,0.16599126,16430 -237807,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.45542789,4402 -237819,COc1ccc(-c2noc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)n2)cc1,0,0.16900833,16192 -237825,Cc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1,0,0.16780072,16296 -237830,CCOc1ccccc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.37409988,6319 -237831,O=C(COc1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.13997832,18345 -237832,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.35864785,6766 -237834,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.068270095,22740 -237839,O=S(=O)(c1ccc(NCCCO)nc1)N1CCOCC1,0,0.17002724,16122 -237843,CCc1ccc(-c2nnn(CC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)n2)cc1,0,0.113984495,20229 -237844,CCOc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.25089118,11020 -237847,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.083317645,22052 -237849,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.075590305,22433 -237853,COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c1,0,0.4075039,5428 -237856,COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09921295,21153 -237874,CSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C,0,0.37818536,6195 -237899,CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2F)c(=O)[nH]c1=O,0,0.21433821,13087 -237901,O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10650384,20710 -237911,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(Cl)cc2O)cc1,0,0.17721614,15604 -237913,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O,0,0.13514146,18704 -237917,O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.40188915,5570 -237919,CC1CCN(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1,0,0.04628404,23267 -237942,N#Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1,0,0.071391724,22619 -237959,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccccc3)c2)CC1,0,0.22817096,12235 -237975,COc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2Cc2ccccc2)cc1,0,0.32646248,7831 -237987,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CC3)c2)CC1,0,0.12600507,19369 -237993,Cc1cccnc1NC(=O)CSc1ccc2c(c1)OCCO2,0,0.23657839,11779 -238017,COc1ccccc1NC(=O)C(C)OC(=O)CSCC(=O)Nc1ccc(C)cc1C,0,0.12597355,19371 -238039,COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC,0,0.18562698,14960 -238042,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.20562857,13646 -238048,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OCC(=O)N1CCOCC1,0,0.059991717,22990 -238054,Cc1noc(C)c1C(=O)Nc1ccccc1N1CCCC1,0,0.2756066,9878 -238056,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCNC(C)=O)CC1,0,0.09444378,21456 -238068,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.122265324,19645 -238095,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1,0,0.19429441,14364 -238100,CN(Cc1cccs1)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.14274654,18119 -238102,O=C(CCSc1ccc(F)cc1)NNC(=O)c1ccccc1Cl,0,0.15275794,17379 -238103,Cc1ccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.24812606,11159 -238117,CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O,0,0.060101584,22983 -238120,CC1CCN(S(=O)(=O)c2cc(C(=O)NC3(C)CCS(=O)(=O)C3)ccc2Br)CC1,0,0.17616461,15693 -238128,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2ccc(F)cc2)CC1,0,0.20899892,13426 -238133,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1c(C)cccc1C,0,0.17659007,15664 -238155,CC1CC1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,0,0.12201281,19667 -238158,CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.24746123,11195 -238169,CCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.1824338,15215 -238172,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.1729333,15929 -238180,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.09152514,21608 -238191,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(Cl)s1,0,0.24897532,11105 -238193,COCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1427116,18124 -238194,CCc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.16836104,16244 -238210,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.09654268,21341 -238228,COc1ccc2c(C(=O)c3ccc(C)cc3)n(Cc3ccc(C(N)=O)cc3)[n+]([O-])c2c1,0,0.77371824,571 -238237,CCCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.12627694,19357 -238257,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc(Br)cc1,0,0.25568947,10777 -238263,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.25516993,10807 -238267,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.20667285,13579 -238278,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1c(C)noc1C,0,0.120544046,19758 -238304,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c(C)n1-c1ccccc1,0,0.12313813,19575 -238309,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1Cl,0,0.15110949,17498 -238324,CCN(CC1COc2ccccc2O1)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.14137536,18244 -238339,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1cccs1,0,0.1259453,19375 -238341,CCC(C)c1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.08880644,21775 -238356,Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3Cl)nc2n1,0,0.20687407,13566 -238371,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1,0,0.20029286,14002 -238379,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1,0,0.29083,9193 -238383,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N(C)C,0,0.21888298,12794 -238385,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccccc3)N(C)C)c2)c1,0,0.34994146,7029 -238393,COCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32996118,7710 -238407,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.092284136,21568 -238432,COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)cc1,0,0.12523112,19419 -238435,O=C(NCCC(=O)N1CCCCCCC1)c1ccc(Br)cc1,0,0.07880603,22304 -238447,CCOc1ccc(OCCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.07899108,22288 -238464,CCN(CC(=O)NCc1cccs1)C(=O)COc1cccc(C(F)(F)F)c1,0,0.082133025,22116 -238467,CCOC(=O)c1sc(NC(=O)CSCc2c(C)noc2C)nc1C,0,0.373013,6355 -238478,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1cccs1)N(C)C,0,0.08904329,21753 -238482,COc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)ccc1OCC(C)C,0,0.5012211,3519 -238489,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1474325,17753 -238490,Cc1ccnc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1,0,0.27393955,9964 -238494,COc1cccc(NC(=O)CN(C)C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.13372721,18810 -238501,CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)N(C)C)c1C,0,0.24433458,11363 -238506,CN(C)C(CNC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1,0,0.08013608,22233 -238514,COc1cc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1,0,0.065851815,22821 -238520,CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13817789,18481 -238523,CCN(CC(=O)NCc1cccs1)C(=O)CCCOc1ccc(C(C)(C)C)cc1,0,0.1527274,17385 -238526,COC(=O)c1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.106984735,20682 -238540,CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.3205975,8054 -238546,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.41304147,5304 -238552,CCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.07241989,22571 -238553,COCCN(C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.2517641,10974 -238557,COC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.06512277,22836 -238568,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Cl)cc1)CS2,0,0.06972136,22684 -238579,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3)noc2C)cc1OCC,0,0.29702124,8935 -238589,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.15574527,17168 -238592,COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4OC)c3)CC2)c1,0,0.46913487,4120 -238607,CCOc1ccc2oc(C(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)c(C)c2c1,0,0.22065604,12666 -238653,COCCN(C(=O)COC(=O)CCOc1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06425599,22861 -238654,CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1C,0,0.11626073,20075 -238655,CCOc1ccccc1OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17493974,15775 -238661,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.09391342,21482 -238664,COc1ccccc1OCC(=O)NNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.37152317,6399 -238672,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccc1,0,0.12407553,19499 -238695,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.12861674,19196 -238699,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccccc1F,0,0.08417676,22001 -238700,COc1ccccc1C(=O)NCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08433226,21993 -238707,CC1CC1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20227306,13880 -238729,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CCC2)ccc1C,0,0.076873206,22381 -238767,COc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1OC,0,0.36823544,6486 -238771,CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.089564495,21728 -238785,COCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1,0,0.09107914,21635 -238787,N#CC1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1,0,0.06733986,22771 -238808,COc1ccccc1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.11372711,20253 -238815,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCn2c(C)csc2=O)c1,0,0.08343306,22048 -238849,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.09961414,21127 -238868,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.08046274,22213 -238878,COc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.06027765,22978 -238886,COc1ccccc1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.2662785,10281 -238888,COc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.24694462,11228 -238899,COc1cc2c(cc1OC)CN(C(=O)CCNC(=O)c1ccc(Br)cc1)CC2,0,0.23185796,12011 -238900,COc1ccc(CCN2CC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2=O)cc1OC,0,0.043519557,23312 -238911,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1,0,0.057884596,23043 -238942,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1,0,0.033586472,23390 -238946,COc1cccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c1,0,0.16659632,16394 -238958,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O,0,0.05292736,23159 -238975,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.02401145,23408 -238987,O=C(NCc1cccs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2442035,11369 -239008,Cc1cc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(C)o1,0,0.34279788,7275 -239009,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.39256924,5803 -239023,Cc1cccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C,0,0.30837983,8452 -239035,Cc1ccsc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10008526,21093 -239037,Cc1noc(C)c1CSCC(=O)Nc1ccc(S(C)(=O)=O)cc1,0,0.17597967,15708 -239056,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21519178,13032 -239063,CCOc1ccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)cc1OCC,0,0.2982476,8884 -239113,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(C)cc1,0,0.2683364,10193 -239114,CCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2C)NC(=O)NC1C,0,0.2820794,9585 -239125,CC(NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1,0,0.05757955,23055 -239151,Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)oc2ccccc12,0,0.4170245,5210 -239162,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.13078001,19019 -239163,CSCCC(NC(=O)c1ccco1)C(=O)NCC(c1ccccc1)N(C)C,0,0.09514029,21420 -239167,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.08386923,22019 -239171,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.1017064,20988 -239175,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)s1,0,0.30583438,8563 -239191,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1c(F)cccc1Cl,0,0.17008339,16118 -239193,CCN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.066653475,22797 -239211,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)N1CCOCC1,0,0.06842466,22735 -239214,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.11788131,19956 -239216,Cc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1C,0,0.09346202,21510 -239242,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1c(=O)oc2ccccc21,0,0.13762136,18520 -239244,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.13299672,18880 -239245,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CC1CCCC1,0,0.12383596,19515 -239247,CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.12756108,19263 -239264,N#CC1(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CCCCC1,0,0.09333195,21518 -239271,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.13804296,18490 -239274,Cc1ccnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.4330028,4862 -239308,CCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.17748909,15578 -239324,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCCCC1,0,0.07135119,22621 -239330,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.11725827,20006 -239335,CCCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07239861,22572 -239363,CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])o2)NC(=O)NC1C,0,0.16792625,16285 -239367,CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)NC1C,0,0.13108344,18996 -239368,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1,0,0.10204961,20968 -239371,O=C(CN1C(=O)NC2(CCCC2)C1=O)Oc1ccc2ccc(=O)oc2c1,0,0.16747671,16322 -239395,CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.113124095,20304 -239404,COc1cccc(NC(=O)CN(C)C(=O)CC2CCCC2)c1,0,0.08181377,22139 -239409,COc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.33848873,7420 -239414,O=C(COC(=O)c1ccc(O)cc1O)NC(=O)Cc1ccccc1,0,0.18612368,14927 -239428,Cc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.06777331,22758 -239433,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.10112572,21032 -239434,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccncc1,0,0.08263233,22090 -239437,CC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1C,0,0.07899146,22287 -239485,COc1ccc(N2CCN(C(=O)COC(=O)COc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.10982251,20507 -239496,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.3405866,7353 -239526,O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl,1,0.22406048,12482 -239527,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22083552,12658 -239588,O=C(COC(=O)/C=C/c1c(F)cccc1Cl)NCC1CCCO1,0,0.087031126,21864 -239592,CC(OC(=O)/C=C/c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.21657312,12948 -239594,CC(c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.13982809,18355 -239605,COc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(OC)c1,0,0.10670786,20695 -239617,CC(OC(=O)C1CC1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.15705402,17077 -239655,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(F)cc1,0,0.24839672,11142 -239666,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2sccc2C)cc1,0,0.15924343,16912 -239668,CCOc1ccccc1C(=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16560578,16447 -239676,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1C,0,0.2090235,13423 -239697,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.2280965,12236 -239700,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)nc2n1,0,0.07969676,22253 -239701,COCCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14871377,17682 -239706,CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.12131996,19713 -239709,COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1,0,0.11113254,20431 -239710,Cc1cc(C(=O)COC(=O)c2ccc(F)cc2F)c(C)n1C1CC1,0,0.28733218,9344 -239744,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.21931998,12758 -239758,CC(c1ccccc1)N(C)CC(=O)NC(=O)NCCC1=CCCCC1,0,0.10174457,20985 -239771,CC(NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccc(Cl)cc1Cl,0,0.15411049,17282 -239796,CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.44790402,4570 -239822,CC(=O)c1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.07189901,22594 -239842,CC1Cc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.1300727,19076 -239846,CCCc1sc(C(=O)Nc2nnc(C3CC3)s2)cc1CC,0,0.22625521,12352 -239851,CC(OC(=O)c1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.28869623,9282 -239862,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCC1COc2ccccc2O1,0,0.115453556,20135 -239863,CCCNC(=O)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.18611656,14929 -239874,Cc1ccc2cccc(OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c2n1,0,0.28781968,9325 -239879,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C)c1C,0,0.35861576,6767 -239889,COc1cc(C)ccc1OCC(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.18930702,14709 -239923,Cc1c(Cl)cccc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.13639349,18616 -239932,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2N1,0,0.298784,8863 -239933,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.0489142,23234 -239937,Cc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1C,0,0.23440792,11879 -239944,O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.060093716,22984 -239945,CC(OC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1,0,0.19902016,14076 -239948,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2F)CC1,0,0.14224103,18166 -239949,N#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.062218998,22919 -239961,CCOc1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1OCC,0,0.28764057,9330 -239975,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccccc1,0,0.09092613,21647 -239981,CN(C(=O)COC(=O)c1ccc(Cl)s1)C1(C#N)CCCCC1,0,0.18814765,14786 -239997,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Br)cc1Br,0,0.13222878,18923 -240002,Nc1ncccc1C(=O)OCC(=O)NC1CCCCCC1,0,0.07662623,22395 -240016,O=S(=O)(c1ccccc1F)N1CCN(CCOc2ccccc2)CC1,0,0.14864942,17686 -240026,COc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCOCC1,0,0.21220285,13221 -240035,COc1cc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1NC(C)=O,0,0.28096288,9641 -240041,CC(=O)c1cccc(S(=O)(=O)Nc2c(C)nn(C)c2C)c1,0,0.16160469,16744 -240043,Cc1ccc(C)c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.25492072,10818 -240069,CCC(=O)Nc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1,0,0.1342898,18762 -240078,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)cc1C,0,0.50504434,3454 -240082,O=C(OCc1nnc(-c2cccs2)o1)C1=NN(c2ccccc2)C(=O)CC1,0,0.14315581,18084 -240092,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(C(N)=O)C1,0,0.1022709,20955 -240095,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1,0,0.08841073,21797 -240102,COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.15291792,17365 -240124,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1F,0,0.36991608,6443 -240128,O=C(Oc1ccc(Br)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.40284604,5547 -240134,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c1,0,0.09127771,21624 -240135,CC(C)CCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.163197,16634 -240139,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.22567129,12390 -240152,Cn1cc(C(=O)OCC(=O)Nc2ccccc2)c2ccccc21,0,0.15738241,17049 -240169,Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)c1Cl,0,0.2574312,10697 -240180,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCc2ccccc21,0,0.11650622,20052 -240184,O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(C(F)(F)F)c1,0,0.29371974,9068 -240203,O=C(Nc1ccc(C(F)(F)F)cc1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1,0,0.09354238,21506 -240212,COc1cc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC,0,0.09795384,21246 -240214,O=C(NNC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.124207385,19490 -240232,NC(=O)C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1,0,0.062386718,22915 -240246,COc1ccccc1CNC(=O)COC(=O)COc1ccccc1F,0,0.080252364,22224 -240252,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.10542362,20764 -240259,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.19785948,14147 -240260,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.10757339,20650 -240272,Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C,0,0.21330278,13152 -240292,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.4611065,4279 -240301,Cc1cccc(N2N=C(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CCC2=O)c1,0,0.14044796,18316 -240307,CCc1ccccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.37422353,6313 -240309,CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.05763723,23051 -240325,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)c1,0,0.111284375,20418 -240349,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCCC2)cc1,0,0.053561777,23146 -240383,CC(NC(=O)CSc1nnc2n1CCCCC2)c1ccccc1Cl,0,0.0683713,22737 -240385,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.16725881,16344 -240386,CNc1snc(C)c1C(=O)OCC(=O)c1ccc(OC)c(F)c1,0,0.36748752,6500 -240389,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.11223599,20365 -240390,CN(C(=O)CSc1nnc(C2CC2)n1C)C1CCCc2ccccc21,0,0.092083916,21579 -240392,O=C(NC(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1,0,0.14400196,18019 -240400,Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.546008,2838 -240412,O=C(CSc1nnc(-c2cccs2)n1C1CC1)NC1CCS(=O)(=O)C1,0,0.07518535,22455 -240421,O=C(CNC(=O)C1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccccc1Br,0,0.26654378,10264 -240446,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.24414581,11372 -240463,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.15628639,17125 -240475,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc3ccccc3n2)c1,0,0.3925615,5804 -240485,CC(=O)Nc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1,0,0.12143414,19706 -240493,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.34810004,7096 -240497,CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.07794178,22342 -240498,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-],0,0.10581144,20744 -240499,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0,0.32363975,7929 -240508,OC[C@@H](O)[C@@H](O)CO,0,0.19718851,14182 -240523,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c(OC)c1,0,0.16962811,16155 -240537,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1,0,0.15330249,17331 -240545,COc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(C2CC2)n1C1CC1,0,0.11942638,19838 -240546,CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)C(C)C,0,0.11122406,20422 -240562,O=C(COc1ccc(Br)cc1)NCC1COc2ccccc2O1,0,0.2862079,9399 -240569,CCC(=O)N(c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1)C1CC1,0,0.041146588,23339 -240572,CCS(=O)(=O)c1ccc2oc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2c1,0,0.23486018,11855 -240575,Cc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.10363923,20880 -240594,CC(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.14643285,17843 -240596,Cc1ccccc1-c1nnc(SC(C)C(=O)NC2CCCC2)o1,0,0.11920939,19852 -240621,Cc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)s1,0,0.3512656,6992 -240623,CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN=C1NS(=O)(=O)c2ccccc21,0,0.20221435,13884 -240639,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0,0.14722393,17773 -240655,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(F)cc2)C1=O,0,0.041503727,23338 -240672,CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.14535451,17926 -240692,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccccc1F,0,0.16925828,16176 -240695,CCNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.1523997,17406 -240698,COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.10359738,20883 -240703,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.15934274,16905 -240720,Cc1ccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C,0,0.14947116,17619 -240721,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.13755265,18527 -240750,CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.09143866,21616 -240753,COc1ccccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O,0,0.111164734,20428 -240780,CCOc1ccccc1N1CC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O,0,0.12364796,19539 -240798,CCC(c1nnc(SC(C)C(=O)NC2CC2)n1-c1ccc(OC)cc1)N(C)C,0,0.079013474,22286 -240809,Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2CCOCC2)cc1,0,0.41499707,5264 -240839,COc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.28039652,9661 -240841,CC1CCCC(C)N1C(=O)COC(=O)c1c[nH]c2ccccc12,0,0.17984997,15409 -240842,CC(Sc1nnnn1-c1cccc(F)c1)C(=O)NC1CCCC1,0,0.09559499,21384 -240843,COc1ccc2nc(SC(C)C(=O)NC3CCCCC3)[nH]c2c1,0,0.20459612,13712 -240844,N#CC1(NC(=O)COC(=O)C2=COCCO2)CCCCC1,0,0.09302324,21537 -240865,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.14123282,18254 -240880,Cc1cc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)c(C)n1C1CC1,0,0.21130718,13278 -240881,Nc1c(C(=O)CSc2nnc(Nc3ccc(F)cc3)s2)c(=O)[nH]c(=O)n1C1CC1,0,0.2589917,10633 -240883,COc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.22222434,12579 -240895,CCc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.1160483,20093 -240934,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.08874665,21779 -240948,CCc1ccccc1NC(=O)COC(=O)c1c(C)nsc1NC,0,0.25005943,11057 -240974,O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)N1CCCCC1,0,0.06281545,22900 -240991,O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccccc2)CC1,0,0.52434474,3150 -241004,CN1C(=O)N(CC(=O)Nc2nccs2)C(=O)C12CCCCC2,0,0.1179651,19953 -241007,Cc1nc(SCC(=O)NCC2CCCO2)c2cc(-c3ccccc3)sc2n1,1,0.7645778,620 -241040,COCCCNCc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C,0,0.22987443,12133 -241046,Cc1cc(CNCCN(C)C)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22764409,12262 -241048,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.13790314,18504 -241053,COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N(C)C,0,0.112961434,20313 -241066,CN(C(=O)CSc1nc2ccccc2n1C)C1CCS(=O)(=O)C1,0,0.0989583,21172 -241078,O=C(Nc1ccc(N2CCOCC2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.18397482,15103 -241084,CCn1nc(C(=O)NNC(=O)c2cc(Cl)ccc2OC)c2ccccc2c1=O,0,0.2808425,9647 -241088,COCC(C)n1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.14359939,18047 -241096,Cc1ccc(C(=O)NNC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)cc1,0,0.052931946,23158 -241101,CCOc1ccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1,0,0.3057136,8570 -241112,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1,0,0.14666861,17824 -241117,NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0,0.05277042,23169 -241119,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(Cl)c1,0,0.22754556,12270 -241121,O=C1CC(c2cccc(O)c2)Oc2ccccc21,0,0.55282056,2737 -241125,COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.4816661,3869 -241128,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.11627197,20074 -241130,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,0,0.068244606,22742 -241135,Cc1cc(NC(=O)COC(=O)C2CC2)ccc1Br,0,0.080295734,22223 -241159,CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.20055494,13984 -241162,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.17226492,15967 -241163,CN(CC(=O)NC(=O)NC1CCCCC1)c1ccccc1,0,0.17967941,15421 -241185,O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1ccccc1Cl,0,0.6530033,1528 -241191,CCOc1ccc(N2C(=O)CSC2=NC#N)cc1,0,0.27643,9833 -241207,O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCCC1,0,0.123084694,19578 -241209,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.11359097,20265 -241222,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCc1ccc(F)cc1,0,0.17975,15416 -241236,O=C(COC(=O)c1cc2ccccc2o1)NCc1ccco1,0,0.107527815,20653 -241249,O=S(=O)(Nc1cccc2ncccc12)c1cccc(C(F)(F)F)c1,0,0.43162492,4896 -241285,O=C(NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.12802553,19239 -241300,CC(NC(=O)CN(C)CC(=O)Nc1ccccc1Br)c1ccccc1,0,0.12209207,19657 -241302,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)nc1C,0,0.32421955,7913 -241320,Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.35426727,6891 -241350,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(C(=O)c2cccs2)CC1,0,0.05519179,23114 -241385,Cc1ccc(-c2csc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2)cc1,0,0.3894841,5891 -241386,CC(Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.28914392,9266 -241388,Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1,0,0.14942382,17627 -241402,NC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1,0,0.05219909,23177 -241409,O=S(=O)(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1,0,0.19442977,14356 -241410,CC(NCC(=O)NC(=O)NCCC1=CCCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.12728582,19287 -241412,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.24059886,11579 -241419,CC(C)Cn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.24403453,11379 -241424,COc1ccc(CCNC(=O)COC(=O)C2CC2C)cc1OC,0,0.053097256,23157 -241428,Cc1noc(C)c1COc1ccc(C(=O)NCC(c2c(F)cccc2Cl)N(C)C)cc1,0,0.43148905,4899 -241450,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],0,0.13379928,18802 -241454,O=C(c1cnn(-c2ccccc2)c1)c1cc(Br)ccc1O,0,0.39836633,5663 -241495,CCOc1ccc(Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OCC,0,0.37383023,6328 -241533,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.075164735,22456 -241541,COc1cccc(C(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)c1,0,0.2969809,8938 -241566,Cc1cccc2nc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)cn12,0,0.5156709,3297 -241568,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.26382953,10412 -241576,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)sc1C,0,0.19451192,14349 -241600,CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1,0,0.26894256,10172 -241612,COC(=O)c1cc(COC(=O)CNC(=O)c2cccc(C)c2)oc1C,0,0.1855875,14965 -241620,COC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.19400321,14386 -241621,NS(=O)(=O)c1ccc(CNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1,0,0.1192592,19851 -241627,CCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)ccc1OC(F)F,0,0.5444976,2862 -241663,COc1ccccc1CNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.14550169,17909 -241665,COc1cc(OC)cc(C(=O)Nc2ccn(C)n2)c1,0,0.19353494,14422 -241667,O=C(C[n+]1ccccc1)N/N=C/c1ccc(Cl)cc1,0,0.26824582,10198 -241690,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2090125,13425 -241692,COc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc1OC,0,0.21396394,13114 -241701,Cc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1,0,0.25015038,11055 -241726,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.12372305,19524 -241754,COc1ccccc1N(CC(=O)N/N=C(\C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.47764415,3949 -241765,CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCC1,0,0.0675609,22765 -241778,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC2)CC1,0,0.062423382,22912 -241789,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.3713613,6406 -241804,O=C(NCCc1ccc(Cl)cc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.14463791,17974 -241808,CCCC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.14600311,17870 -241852,Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccccc1,0,0.08081874,22188 -241858,O=C1COc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)cc2N1,0,0.10890773,20564 -241865,Cc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.088530324,21793 -241871,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(Cl)cc1,0,0.3447788,7208 -241872,Cc1ccc(NC(=O)CSc2nncs2)cc1Cl,0,0.16142295,16762 -241880,CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.10686622,20687 -241893,CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1,0,0.08620577,21904 -241896,O=C(Cc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.17751649,15575 -241914,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1OC,0,0.17120466,16031 -241915,COc1cc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc(OC)c1,0,0.08160014,22149 -241917,Cc1cc(C)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1C,0,0.17698906,15628 -241932,COc1cccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.22313377,12529 -241953,Cc1c(C(=O)NC(=S)N(Cc2ccccc2)c2ccccn2)cccc1[N+](=O)[O-],0,0.23478639,11864 -241955,COc1cccc(NC(=O)CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1,0,0.18649527,14898 -241956,COc1ccccc1C(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.10052523,21071 -241963,Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.2417852,11500 -241986,CCOc1ncccc1C(=O)OCCCC(=O)c1ccc(Br)cc1,0,0.28615195,9401 -241992,O=C(NC(=S)Nc1ccc(O)cc1)C1CCCC1,0,0.22506765,12430 -242017,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2ccccc2n1,0,0.25917843,10623 -242018,CCCCn1c(SCC(=O)N2CCCC2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.11723846,20009 -242028,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCC(O)CC1,0,0.04500258,23293 -242046,COc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1,0,0.4705193,4085 -242070,COc1ccc2nc(C)cc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2c1,0,0.39151454,5835 -242071,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2)c1,0,0.4292968,4941 -242073,COCC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.2408248,11567 -242074,O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19400379,14385 -242076,COc1cc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)ccc1OC(F)F,0,0.09169372,21598 -242078,Cc1ccc(S(=O)(=O)NCCNC(C)c2ccc(Br)cc2)cc1,0,0.30308557,8680 -242094,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.116941534,20023 -242098,Cc1cc(C(=O)OCC(=O)c2cccs2)ccc1[N+](=O)[O-],0,0.20143262,13930 -242107,Cc1ccc(SCC(=O)NCC2COc3ccccc3O2)cc1,0,0.25901735,10629 -242119,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)cc1,0,0.15001324,17576 -242129,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NCc1ccco1,0,0.19713095,14184 -242138,CC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,0,0.094925344,21431 -242139,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)cc1OC,1,0.19908626,14071 -242163,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C,0,0.16530563,16468 -242165,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CCCC1,0,0.09998933,21100 -242167,COc1ccc(Cl)cc1C(=O)OCC(=O)c1ccc[nH]1,0,0.21846253,12830 -242168,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C,0,0.20067342,13980 -242170,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1,0,0.30492508,8595 -242173,O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14201166,18184 -242181,Cc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1,0,0.34653524,7148 -242185,CCc1cc2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)ncnc2s1,0,0.4451309,4616 -242193,Cc1cnc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cn1,0,0.23137566,12041 -242217,O=C(COc1ncnc2ccc(Br)cc12)NC1CCCC1,0,0.20281689,13849 -242223,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.12152933,19701 -242224,COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(C)c3)coc2c1,0,0.2167533,12937 -242236,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C1CCCCC1,0,0.16073187,16813 -242240,CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1,0,0.12966484,19105 -242247,O=C(NC(=S)N1CCCC1)c1ccccc1F,0,0.13534951,18690 -242252,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1122664,20363 -242265,COc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.1988465,14085 -242272,COc1ccc(OC)c(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)c1,0,0.12833112,19217 -242303,Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.24471404,11340 -242306,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1,0,0.27471113,9925 -242309,Cc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C,0,0.26639473,10272 -242324,CC1CCCC(NC(=O)COC(=O)c2cccs2)C1C,0,0.17442226,15811 -242326,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1COc2ccccc2O1,0,0.18538447,14984 -242328,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.26526037,10336 -242332,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.08626954,21900 -242343,CC(C)N(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.13360877,18823 -242347,COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.22062066,12669 -242365,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1,0,0.26771006,10220 -242366,CC(=O)Nc1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1,0,0.20209049,13896 -242375,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.12575585,19385 -242386,CCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.1402207,18332 -242407,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.14545462,17917 -242423,O=C(COC(=O)C1CC1)Nc1ccc(Cl)cn1,0,0.07705375,22375 -242425,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)cc1,0,0.30455083,8612 -242435,COc1cc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1,0,0.044219755,23303 -242448,CCCCN(C(=O)Cn1c(=O)cnc2ccccc21)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.072354175,22574 -242461,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(C)c1ccc(Cl)c(Cl)c1,0,0.41736454,5202 -242474,COc1ccccc1C(=O)NCC(=O)OCC(=O)N1CC(C)OC(C)C1,0,0.039025683,23358 -242497,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)COc1ccc(Cl)cc1,0,0.14655249,17838 -242532,CC(OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.078566745,22312 -242541,CCCCC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.08796412,21817 -242542,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09679691,21326 -242552,CN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1,0,0.12771235,19258 -242575,N#CC1(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CCCC1,0,0.14240228,18149 -242584,CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.07467869,22479 -242605,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ncsc2c1,0,0.5424886,2897 -242611,CCN(CC)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.13426235,18765 -242617,Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.08108096,22175 -242618,CCCN(CC1CC1)C(=O)COC(=O)c1oc2c(F)cccc2c1C,0,0.23250017,11975 -242622,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.12568727,19390 -242631,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2)c1C,0,0.5349846,2989 -242633,O=C(COC(=O)c1ccccc1F)NC1CC1,0,0.08827805,21803 -242636,CN(c1ccc(OCC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17243917,15958 -242637,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.05547109,23107 -242659,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C,0,0.40019304,5617 -242676,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.6722944,1345 -242692,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.45968455,4313 -242702,O=C(NNC(=O)c1ccc(Br)s1)c1cccc(Cl)c1,0,0.25787172,10683 -242709,Cc1noc(C)c1C(=O)Nc1nc(-c2cccs2)cs1,0,0.4533812,4451 -242719,CC(OC(=O)c1ccc(O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.47695553,3962 -242735,Nc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1,0,0.12210702,19654 -242758,COc1ccccc1C(CNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)N1CCCC1,0,0.14252765,18139 -242773,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)c1,0,0.46965492,4104 -242776,COc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.44822046,4562 -242789,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.15608937,17141 -242797,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)CC2)cc1,0,0.1034945,20890 -242828,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1,0,0.34021002,7365 -242832,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.30074492,8776 -242833,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1,0,0.15819041,16997 -242845,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.1093132,20538 -242848,CC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O,0,0.21592805,12994 -242849,Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.13926893,18397 -242864,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1,0,0.22748308,12273 -242871,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(Cl)ccc2c1=O,0,0.30032668,8796 -242879,O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09387504,21486 -242892,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.28301,9541 -242908,CCOC(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1,0,0.18808582,14792 -242913,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CC1,0,0.08479905,21979 -242939,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N(C)Cc2ccco2)cc1,0,0.3692351,6458 -242943,CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)ccc1OC,0,0.28516254,9449 -242949,Cc1cc(Br)c(NC(=O)C(C)Sc2nnnn2C)c(Br)c1,0,0.10437337,20833 -242952,CC(Sc1nnc(N)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.16857503,16232 -242958,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nc2n1,0,0.10598989,20735 -242961,O=C(N/N=C/c1cccc(O)c1)c1ccc(-n2cnnn2)cc1,0,0.2598664,10584 -242963,CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3cccc(C)c3n2)c(=O)[nH]c1=O,0,0.10211329,20965 -242981,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F,0,0.27248582,10026 -242982,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.16968147,16149 -242989,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.098357625,21217 -243004,CC(C)(CN1CCNCC1)NS(=O)(=O)c1ccc(Cl)cc1,1,0.3372647,7453 -243013,CCCCN(C(=O)CSc1c(C)c(C)cc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12807018,19236 -243017,O=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1,0,0.04075782,23343 -243018,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.17613038,15696 -243023,CCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.07943579,22263 -243025,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C,0,0.24128464,11541 -243026,Cc1c(C(=O)NCc2ccco2)oc2ccc(Br)cc12,0,0.44179186,4678 -243032,COc1ccc(CCNC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1OC,0,0.036266252,23379 -243035,O=C(CNC(=O)c1ccccc1Br)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.3607638,6705 -243046,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1(C#N)CCCCC1,0,0.11344733,20276 -243061,O=C(CCOc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15213215,17418 -243070,COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1F,0,0.51565236,3298 -243084,Cc1cccc(OCCCC(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.08515507,21958 -243088,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c1C,0,0.112106495,20373 -243089,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1C,0,0.11781826,19963 -243114,O=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCCC1,0,0.14695282,17800 -243118,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.051716987,23189 -243119,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1,0,0.2156922,13005 -243136,CCc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.11384835,20240 -243152,O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cccc(Br)c1,0,0.11230059,20362 -243155,O=C(CNc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15798476,17010 -243180,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)s1,0,0.18460602,15044 -243185,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.10702285,20680 -243205,CCOc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.27909058,9710 -243231,COc1cccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1,0,0.23492032,11853 -243239,CCCCn1c(N)c(N(C)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.12252086,19621 -243243,COc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.22391734,12487 -243248,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C,0,0.064222895,22863 -243262,CCNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1,0,0.18643846,14904 -243263,COc1cccc(NC(=O)CN(C)C(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)c1,0,0.23206003,12001 -243264,COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1,0,0.08745306,21839 -243276,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1,0,0.0844622,21988 -243286,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CNC(=O)Cc1ccccc1,0,0.08889961,21767 -243307,COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC(=O)c1ccccc1,0,0.3174314,8157 -243317,CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.20039983,13995 -243324,O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1Cl,0,0.1534718,17317 -243327,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)c(O)c1,0,0.18810117,14790 -243363,C=C(C)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.31813443,8134 -243372,CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ccc(O)cc2)CC1,0,0.17947601,15434 -243375,C=CCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.35004532,7027 -243377,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1cccs1,0,0.123191774,19569 -243378,Cc1cccc(NC(=O)CNC(=O)C(NC(=O)Cc2ccccc2)C(C)C)c1C,0,0.07981165,22249 -243398,O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.23162329,12024 -243407,CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])CC1,0,0.1119444,20386 -243408,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc(OC)c1C,0,0.26532593,10331 -243430,Cc1cc(C(=O)COc2ccccc2Cl)c(C)n1C1CC1,0,0.36915946,6460 -243431,CCOc1ccccc1-c1nnc(SCC(=O)NC2(C#N)CCCC2)o1,0,0.12204807,19661 -243445,Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cccs3)c2)c1,0,0.58210593,2294 -243455,CCOc1ncccc1C(=O)OC(C)C(=O)NC1CCCCC1,0,0.12700737,19306 -243459,CC(Sc1nccn1C)C(=O)NC1(C#N)CCCCC1,0,0.07392932,22518 -243476,CC(C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.14591414,17874 -243480,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.06528958,22833 -243484,COc1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.17736979,15589 -243494,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1,0,0.24770391,11189 -243508,CCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.21422909,13093 -243514,Cc1ccc(Nc2nc(N)nc(COC(=O)C3=COCCO3)n2)cc1,0,0.50089806,3525 -243527,CC1CCCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1,0,0.075996354,22415 -243544,CC(C(=O)N1CCCC1)N(C)CC(=O)Nc1cccc(F)c1,0,0.06711735,22777 -243549,COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.057249345,23059 -243553,CC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.12961936,19113 -243557,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cccc(F)c1,0,0.1142217,20215 -243559,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C,0,0.13867559,18432 -243561,COCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(N)=O)c1C,0,0.23204072,12002 -243575,O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13858242,18446 -243604,O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1450169,17946 -243622,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)o1,0,0.24666448,11244 -243633,O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.2910608,9186 -243637,CS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.1868109,14876 -243651,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc(C(F)(F)F)c1,0,0.1527554,17380 -243657,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.09789013,21251 -243662,CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccco3)c2)cc1,0,0.25236747,10936 -243667,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.49490342,3640 -243668,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.10817971,20610 -243687,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.096067876,21360 -243688,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1,0,0.2505818,11040 -243703,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1,0,0.17608385,15699 -243708,CC(CNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccccc1,0,0.07027671,22670 -243713,CC(C)c1cccc(C(C)C)c1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.032818515,23393 -243719,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)NC1(C#N)CCCCC1,0,0.15660183,17109 -243720,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)CC(C)O1,0,0.10112722,21031 -243744,COc1ccc(C(CNC(=O)CNC(=O)c2ccc(F)cc2)N2CCCC2)cc1,0,0.109879024,20503 -243749,O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1495267,17615 -243751,COCc1c(C(=O)NCCOc2ccc(Cl)cc2)oc2ccccc12,0,0.65931153,1465 -243770,CC(CCc1ccccc1)NC(=O)COC(=O)C(CCC(N)=O)NC(=O)c1ccc(F)cc1,0,0.09250551,21556 -243771,CC1CCC2(CC1)NC(=O)N(CC(=O)NC(C)c1ccc(F)c(F)c1)C2=O,0,0.07212476,22582 -243773,Cc1cccc(NC(=O)CNC(=O)COc2cccnc2[N+](=O)[O-])c1C,0,0.19727962,14177 -243778,COC(=O)c1sc(NC(=O)COC(=O)C2CCC2)c(C(=O)OC)c1C,0,0.114454195,20198 -243785,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.10186441,20981 -243795,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2OC)cc1,0,0.099514216,21135 -243798,O=S(=O)(c1cccc(Cl)c1)N1CCSc2ccccc21,0,0.4292483,4944 -243802,COc1ccc(C(=O)NC(CCSC)C(=O)NC2CC2)cc1,0,0.07695159,22379 -243803,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.20768239,13508 -243804,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)c1C,0,0.370646,6425 -243808,Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,0,0.06801142,22751 -243811,O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1,0,0.24649233,11250 -243822,O=C(Cc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1163253,20069 -243829,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1ccco1,0,0.33221468,7638 -243836,CC(C)(C)C(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1,0,0.23212925,11995 -243843,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.46406054,4227 -243844,COc1ccc(Br)c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.18577111,14954 -243847,CC(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccccc1,0,0.15684219,17094 -243849,COc1ccc(Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.10591317,20739 -243854,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2nccnc2N)cc1,0,0.08197198,22128 -243872,Cc1cccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.12873386,19186 -243926,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1,0,0.13545544,18683 -243927,O=C(COC(=O)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1,0,0.079525955,22260 -243929,CC(OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.25165802,10980 -243973,O=C(NCC(c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.5034192,3480 -243983,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c1,0,0.10372072,20875 -243985,Cc1ccccc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.06655119,22805 -243987,N#Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.18858434,14753 -243988,CN(Cc1ccccc1Cl)C(=O)CCNC(=O)c1ccco1,0,0.10707641,20673 -243994,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.03487233,23386 -244029,Cc1ccsc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.17427234,15820 -244036,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.09914457,21157 -244039,COc1ccccc1NC(=O)C(C)OC(=O)C1COc2ccccc2O1,0,0.19618003,14249 -244048,COc1cc(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.05221292,23176 -244056,COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2OC)cc1,0,0.44858003,4554 -244059,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.26404268,10406 -244072,CN(CC(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.048509996,23239 -244075,COc1cc(CCC(=O)NC2(C)CCS(=O)(=O)C2)cc(OC)c1OC,0,0.08709523,21859 -244101,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.06783828,22756 -244116,C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O,0,0.3279861,7788 -244143,NCc1ccccc1,0,0.20217153,13886 -244158,C[C@@H](O)CC(=O)O,0,0.12153408,19699 -244164,Cc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1,0,0.7551893,677 -244177,Cc1nn(CSc2c(F)c(F)c(F)c(F)c2F)c(C)c1[N+](=O)[O-],0,0.5665228,2526 -244196,CCOc1ccc(N2C(=O)c3ccccc3NC2(C)CC)cc1,0,0.4234127,5071 -244212,C=CCc1ccccc1Oc1cc(OC)nc(N)n1,0,0.2744412,9939 -244229,Fc1c(F)c(F)c(SCn2cc(Br)cn2)c(F)c1F,0,0.5488757,2796 -244240,Cc1cccc(C(=O)NC2CC3CCC(C2)N3C)c1,0,0.15054893,17542 -244242,CC1(O)CCN2C(=O)CCc3cccc1c32,0,0.13974428,18360 -244291,CN(CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.13643809,18613 -244307,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.11482373,20175 -244316,Cc1cnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.25890574,10638 -244337,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)c1OC,0,0.1042915,20840 -244339,CCOc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.12492927,19443 -244346,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.1826021,15207 -244348,CN(c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.24476461,11334 -244349,COc1ccc(NC(=O)CNc2cc(C)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.13134548,18980 -244363,COc1ccc(Br)cc1C(=O)CCC(=O)OCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1,0,0.08402497,22010 -244369,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07147374,22613 -244376,Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3C#N)c2)c(=O)n(-c2ccccc2)n1C,0,0.08929692,21738 -244386,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.108322635,20601 -244395,COc1ccc(OCCCC(=O)ON=C(N)c2ccccc2Cl)cc1,0,0.38582966,5976 -244414,COc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.11339289,20280 -244436,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1ccc(F)cc1,0,0.18343823,15143 -244441,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1,0,0.20342514,13791 -244459,Cc1ccc2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)[nH]c2c1,0,0.29913658,8853 -244484,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c(C)c1,0,0.09917139,21156 -244501,CCCOc1c(Br)cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC,0,0.25418106,10858 -244503,CC(NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1,0,0.26457673,10377 -244553,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.209044,13418 -244566,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1,0,0.20720665,13537 -244576,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccccc4F)C3)CC2)cc1OC,0,0.05924499,23004 -244580,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.15738031,17050 -244588,Cc1ccnc2nc(C(=O)OC(C)C(=O)NCc3ccccc3)nn12,0,0.08800644,21814 -244629,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13298485,18881 -244631,COc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.12916413,19153 -244648,COc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1Br,0,0.287845,9323 -244652,CCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.17704943,15620 -244660,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.06827986,22739 -244676,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1OC,0,0.1727528,15939 -244678,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCCCO2,0,0.30770075,8479 -244679,CC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O,0,0.113759115,20247 -244690,Cc1ccc(NC(=O)C(C)Oc2ccccc2)cc1S(=O)(=O)N1CCCCCC1,0,0.26051754,10564 -244714,O=C(COc1ccccc1)NCC(=O)N1CCCCCC1,0,0.10305837,20913 -244720,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)N1CCOCC1,0,0.25870875,10645 -244746,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2OCC)c(=O)[nH]c1=O,0,0.13156806,18966 -244755,COc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.13994417,18349 -244760,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(C)c1=O,0,0.07470309,22478 -244761,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.10160285,20997 -244769,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1,0,0.09053425,21673 -244784,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F,0,0.37353975,6337 -244799,Cc1cc(C)nc(NNS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)n1,0,0.3033523,8666 -244812,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.16035293,16844 -244817,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.3932234,5784 -244820,COc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1OC,0,0.67184716,1350 -244825,COc1ccccc1N1CCN(C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)CC1,0,0.3228233,7966 -244836,Cc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)s1,0,0.39394367,5767 -244843,COc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.16390388,16574 -244848,CC(C)(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.14736941,17760 -244862,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCN1CCOCC1,0,0.12041287,19772 -244868,Nc1c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.3750471,6288 -244881,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2,0,0.20354968,13783 -244883,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1Cl,0,0.123175986,19572 -244887,O=C(CCNS(=O)(=O)c1ccccc1)NCCCc1ccccc1,0,0.07832903,22321 -244888,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.24665673,11245 -244889,COc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.37043005,6432 -244905,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C,0,0.33859947,7417 -244931,CCC(C)c1ccccc1NC(=O)COc1ccc(-n2cnnn2)cc1,0,0.1512548,17481 -244933,CCCOc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1,0,0.10905094,20553 -244943,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl,0,0.109327525,20536 -244960,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07300828,22545 -244965,CN(CC(=O)NCC(c1ccccc1)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.12599215,19370 -244966,Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1,0,0.38689414,5952 -244980,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.11430602,20207 -244990,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.038296852,23365 -244992,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.41965768,5148 -244996,Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10011056,21091 -245004,COc1ccc2oc(C(=O)NCc3ccccc3CN3CCCC3)c(C)c2c1,0,0.3968488,5708 -245006,O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.2043214,13727 -245014,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C2=O,0,0.06851861,22730 -245019,O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.10958768,20522 -245029,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1,0,0.10923147,20543 -245037,CCN(CC)CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.12215969,19652 -245051,CC(=O)Nc1cccc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.09748081,21279 -245058,COc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.566988,2517 -245067,Cc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)s1,0,0.24555959,11286 -245078,Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(Br)c1,0,0.09078985,21657 -245081,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.08011213,22235 -245109,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCCCC1,0,0.1385985,18443 -245113,COc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.17402032,15842 -245122,Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.06062577,22970 -245151,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCC2)c(OC)c1,0,0.20630251,13606 -245158,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1712528,16028 -245180,CC(=O)Nc1cccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.14062132,18299 -245182,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCCC1,0,0.08849205,21796 -245197,CN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1(C#N)CCCCC1,0,0.07449788,22490 -245215,CCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1C,0,0.27203563,10046 -245227,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C(N)=O)CC2)cc1OC,0,0.10085537,21050 -245251,CCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O,0,0.17715682,15607 -245259,CCCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.07316041,22540 -245273,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc([N+](=O)[O-])cc1,0,0.038560208,23362 -245284,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)OCCCO2,0,0.30285746,8687 -245309,CNc1snc(C)c1C(=O)OCC(=O)N(C)Cc1ccccc1,0,0.15123694,17484 -245312,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.04294005,23315 -245325,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1,0,0.17553394,15732 -245327,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.10457822,20820 -245332,O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15705429,17076 -245352,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC3CCCCC3)C2=O)cc1,0,0.1030363,20914 -245373,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.19511724,14314 -245375,COc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1[N+](=O)[O-],0,0.34542683,7188 -245396,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc2nc(C)sc2c1,0,0.15842037,16978 -245412,CCCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10232251,20952 -245423,O=C(Nc1ccccc1N1CCOCC1)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.23983444,11620 -245427,Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(=O)n(-c2ccccc2)n1C,0,0.042462494,23325 -245434,O=S(=O)(c1ccc(SCCO)nc1)N1CCOCC1,0,0.17939526,15443 -245438,Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.12082529,19744 -245460,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1,0,0.11434544,20204 -245467,CCN(CC)c1ccc(C(=O)NNC(=O)CCNC(=O)c2ccccc2)cc1,0,0.10338621,20898 -245471,CN1CCN(S(=O)(=O)c2ccc(NN)nc2)CC1,0,0.16910437,16187 -245476,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.29555225,8991 -245485,Cc1ccc(C(=O)CCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.29217708,9138 -245489,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NNC(=O)c2cccs2)c1,0,0.123067126,19579 -245490,O=C(CSc1nnc(NC2CCCCC2)s1)N1CCOCC1,0,0.0794549,22262 -245501,O=S(=O)(c1c(F)cccc1F)N1CCCC2CCCCC21,0,0.19908498,14072 -245507,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.25231186,10942 -245509,O=C(/C=C/c1ccccc1Cl)OCC(=O)c1ccc[nH]1,0,0.29360056,9076 -245530,CCCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.1756721,15722 -245547,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.15340483,17321 -245566,O=C(COc1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17684142,15640 -245583,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.59202623,2158 -245585,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1,0,0.19443017,14355 -245589,NC(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.14169627,18209 -245591,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(C)(C)C)CC1,0,0.10481672,20802 -245604,CC(C)(C)C1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1,0,0.1665157,16396 -245611,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1C,0,0.07402159,22512 -245647,Cc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.4291021,4948 -245653,COc1cccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2C)c1,0,0.0606851,22965 -245654,COc1cccc(CN(C)S(=O)(=O)c2c(C)noc2C)c1OC,0,0.2732162,9996 -245662,CC(Sc1nnnn1C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.16106884,16796 -245669,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.062085915,22925 -245673,CC(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1,0,0.18409869,15092 -245730,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.18232912,15224 -245739,CN(CC(=O)NC(=O)NC1CCCCC1)Cc1ccccc1,0,0.17232266,15963 -245742,CCCCC1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.17130397,16022 -245748,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.0725922,22563 -245753,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)c1,0,0.098654464,21198 -245756,COc1ccc(Cl)cc1NCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.15881304,16944 -245768,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1F)C2=O,0,0.19368729,14403 -245772,O=C(NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1,0,0.16839223,16241 -245773,COc1cc(CCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.07088617,22639 -245782,Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N1CCOCC1,0,0.39572182,5739 -245791,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1,0,0.08656022,21884 -245792,CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1,0,0.23808962,11697 -245802,COc1ccccc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.1287946,19184 -245813,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(F)cc2F)n(C)c1=O,0,0.039711174,23355 -245818,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,0,0.27132118,10081 -245829,COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)NC1CC1,0,0.2530384,10907 -245850,O=C(COC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.11649581,20054 -245857,O=C(COC(=O)/C=C/c1ccccc1)NCc1cccs1,0,0.27664447,9821 -245858,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC(C)C3)c2)cc1,0,0.06689255,22786 -245863,COc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC,0,0.5044654,3465 -245877,CC(C)(C)c1ccc(C(=O)NCC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.09315231,21526 -245880,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c(=O)[nH]c1=O,0,0.15358466,17312 -245881,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.15813337,17003 -245894,Cc1ccccc1C(C)NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.05507583,23117 -245900,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.26662996,10260 -245908,CC(OC(=O)c1ccccn1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.13568805,18666 -245913,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O,0,0.08020458,22228 -245927,Cc1nnc2n1N=C(c1ccc(F)cc1F)CS2,0,0.2617525,10510 -245943,CC(Sc1nnnn1-c1ccccc1)C(=O)NC1CCCC1,0,0.10252176,20936 -245951,Cc1c(NC(=O)C(C)Sc2nccn2C)c(=O)n(-c2ccccc2)n1C,0,0.045384176,23283 -245977,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCC2c2cccs2)CC1,0,0.079388835,22267 -245987,COc1ccc(-c2cn(CCC(=O)O)c(-c3ccncc3)n2)cc1,0,0.17861916,15511 -246014,Cc1ccc2[nH]c(CCN(C)C)c(CN3CCOCC3)c2c1,0,0.340944,7345 -246023,COc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1,0,0.25534242,10795 -246037,Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1,0,0.34863028,7078 -246050,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)o1,0,0.26563624,10317 -246054,Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1,0,0.23387526,11906 -246058,CN(C)C(=O)C(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccccc1,0,0.21167536,13255 -246071,CCCCCc1nnc(NC(=O)c2ccc3nc[nH]c3c2)s1,0,0.21748002,12888 -246078,O=C(CSc1nnnn1C1CC1)N1CCN(Cc2ccccc2F)CC1,0,0.09312898,21528 -246104,Cc1cc(C(=O)OCC(=O)NC2CCC(C)CC2)c(C)o1,0,0.102092706,20967 -246110,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccccc1,0,0.8028987,443 -246111,N#Cc1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.27137727,10079 -246119,CCC(CC)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.10573017,20749 -246123,CC1CCN(c2ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.2063195,13605 -246154,COc1cccc(/C=C/C(=O)NNC(=O)c2ccco2)c1OC,0,0.4312731,4901 -246169,COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.05189469,23184 -246178,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)OCO2,0,0.06676997,22791 -246181,N#Cc1ccccc1OCC(=O)NNC(=O)c1ccncc1,0,0.055602696,23103 -246189,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)cc2C)cc1OCC,0,0.46951488,4110 -246190,CCC(=O)c1ccc(OCC(=O)N(CC)CC2COc3ccccc3O2)cc1,0,0.215124,13039 -246193,Cc1sc2nc(CSCC(=O)N3CC(C)OC(C)C3)[nH]c(=O)c2c1C,0,0.19355027,14419 -246196,CCOc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.15869926,16950 -246218,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NC1CCCCC1,0,0.0742816,22496 -246223,Cc1c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.31173205,8356 -246226,Cc1csc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1,0,0.13724433,18555 -246248,Cc1csc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,0,0.2600833,10579 -246250,CCOc1cc(C(=O)Nc2cc(F)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.14348195,18060 -246253,COc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1,0,0.09289219,21542 -246262,O=S(=O)(c1ccc(SCc2ccccc2F)nc1)N1CCCC1,0,0.27672356,9812 -246264,Cc1csc(SCC(=O)NC2CCCC2)n1,0,0.1416265,18215 -246273,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccco1,0,0.19829713,14122 -246274,CCN(C(=O)COC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1)C1CCS(=O)(=O)C1,0,0.0687537,22724 -246306,NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.26493475,10364 -246311,CCOc1ccccc1N1CC(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1=O,0,0.06667675,22793 -246313,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCCc1ccccc1,0,0.16301323,16643 -246348,CC1CCCCC12NC(=O)N(CC(=O)N1CCc3ccccc31)C2=O,0,0.09679562,21327 -246359,Cc1ccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.15198769,17425 -246364,COc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)c1,0,0.5158881,3294 -246375,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.17893058,15479 -246381,Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19059908,14617 -246399,O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.21500142,13044 -246405,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c2)CC1,0,0.07681833,22385 -246414,CC1(C)CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC(C)(C)N1,0,0.22349349,12511 -246420,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1C,0,0.5162805,3289 -246427,CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCCCC2)n1,0,0.08484346,21976 -246441,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.05846669,23024 -246458,COCCN(C(=O)CC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08899981,21762 -246469,Cc1cccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.111132234,20432 -246478,CCOC(=O)C1=C(COC(=O)CCOc2ccccc2)NC(=O)NC1C,0,0.12670581,19333 -246479,CCOC(=O)C1=C(COC(=O)CCc2ccccc2)NC(=O)NC1C,0,0.14705841,17787 -246486,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1CC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.048187986,23243 -246488,COc1ccc(C(CNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1,0,0.18889447,14736 -246493,O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)cc1,0,0.2031048,13822 -246498,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)CC1,0,0.11750892,19995 -246499,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,0,0.20915186,13413 -246511,N#CC1(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CCCCC1,0,0.07356955,22530 -246512,Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1,0,0.2767471,9808 -246525,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.06085504,22959 -246537,O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCCC1,0,0.13839592,18457 -246559,Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)oc2ccccc12,0,0.45051014,4514 -246569,O=C(COC(=O)CSc1ccc(Cl)cc1)NCCc1ccccc1,0,0.075442694,22436 -246570,Cc1noc(C)c1CSCC(=O)Nc1nc2c(F)cc(F)cc2s1,0,0.4390654,4731 -246580,O=C(CCNS(=O)(=O)c1ccccc1F)NC1CCCCCC1,0,0.060221247,22980 -246584,COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.21322939,13159 -246594,COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1,0,0.40378,5525 -246605,NC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.06436534,22859 -246619,CCCNC(=O)C1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1,0,0.4139541,5284 -246632,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.23350777,11926 -246693,CC1CN(C(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)CC(C)O1,0,0.49884135,3569 -246694,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2ccccc2Cl)CC1,0,0.10583628,20742 -246712,C=CCn1c(COc2ccc(OC)cc2)nnc1SC(C)C(=O)NC1CC1,0,0.08163425,22146 -246718,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.07410086,22506 -246722,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(OC)c1,0,0.53119093,3054 -246725,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1ccco1,0,0.122020714,19665 -246729,O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.22947982,12160 -246730,COc1ccc(N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1,0,0.42147404,5112 -246788,COc1ccccc1C(CNC(=O)c1oc2ccccc2c1C)N1CCCC1,0,0.5444859,2863 -246793,CC(C)COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.2030167,13832 -246797,Cc1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.22901386,12188 -246800,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.08641632,21894 -246802,Cc1nnc(SCC(=O)NC2CCCCCC2)n1N,0,0.061665103,22936 -246803,COc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.45886558,4327 -246806,COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.07435116,22495 -246819,CCOc1ccc(OCC)c(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.32224178,7986 -246828,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)cc2)C1,0,0.11265297,20337 -246857,CCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09935461,21147 -246860,O=C(OCc1ccccc1C(F)(F)F)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.20106125,13951 -246875,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2,0,0.105224796,20771 -246877,COc1ccc(CCNC(=O)c2oc3ccccc3c2C)cc1,0,0.5458392,2844 -246896,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(O)c1,0,0.22021815,12699 -246901,COc1ccc(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.22797112,12244 -246908,CCc1ccc2c(COC(=O)C3CSC4(C)CCC(=O)N34)cc(=O)oc2c1,0,0.19157703,14556 -246935,CC1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O,0,0.40757558,5426 -246964,CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.18214513,15235 -246977,COc1ccc(C(C)=O)cc1CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.3115924,8359 -246988,Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2=COCCO2)c1,0,0.4528499,4461 -246989,Cc1ccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)o1,0,0.18059397,15351 -246991,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.13291419,18887 -246996,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1SC,0,0.33257064,7624 -246999,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1,0,0.17880426,15493 -247020,COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.13802487,18493 -247021,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cn1,0,0.15040232,17549 -247029,CC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.032906536,23392 -247039,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccs3)c2)CC1,0,0.19422935,14368 -247044,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.28523442,9445 -247066,O=C(COC(=O)Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(F)cc1,0,0.066834964,22788 -247071,Cc1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.25135544,10995 -247079,COc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1,0,0.10844604,20598 -247087,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)nc2n1,0,0.16992167,16132 -247100,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O,0,0.2887791,9280 -247105,O=C(Nc1ccc(Cl)cc1F)C1CC(=O)N(Cc2ccco2)C1,0,0.17788719,15547 -247113,CC(NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1Cl,0,0.11425635,20211 -247138,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c([N+](=O)[O-])c1,0,0.13481939,18733 -247149,C=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.051375836,23198 -247157,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.30380836,8643 -247160,O=C(Nc1nc2ccc(F)cc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.42666954,4992 -247162,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.13355765,18828 -247184,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07808438,22334 -247217,Cc1cc(C)cc(NC(=O)COC(=O)Cc2ccccc2F)c1,0,0.09534725,21406 -247218,COc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1S(=O)(=O)NC1CC1,0,0.35007787,7026 -247231,COc1ccc(CCNC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.0615127,22942 -247247,Cc1cccc(NC(=O)CN2CCN(C(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)c1C,0,0.5415713,2908 -247252,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,0,0.20431359,13729 -247258,O=C(COC(=O)c1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.10799391,20622 -247271,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1cccnc1,0,0.5591222,2648 -247303,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccncc3)c2)cc1,0,0.09833541,21219 -247316,Cc1ccccc1CNC(=O)c1ccccc1SCC(=O)NCc1ccco1,0,0.16936257,16168 -247326,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CCCC1)C1CCS(=O)(=O)C1,0,0.13343038,18842 -247329,Cc1cccc(C)c1NC(=O)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.07786519,22345 -247345,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.44052258,4706 -247353,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.083086275,22066 -247354,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c1,0,0.18541703,14982 -247357,CC1CN(C(=O)c2ccccc2OCc2ccccc2Cl)CC(C)O1,0,0.26651716,10265 -247364,CC(=O)c1sc(NC(=O)CN2C(=O)C3CCCCC3C2=O)nc1-c1ccccc1,0,0.37219465,6376 -247374,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccccc1C(F)(F)F,0,0.2484212,11140 -247379,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.06631792,22812 -247382,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O,0,0.058492657,23023 -247384,CC(C)Cn1c(N)c(C(=O)CSc2nncs2)c(=O)n(C)c1=O,0,0.25963882,10596 -247385,CCc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.14745256,17751 -247391,Cc1ccc(C(=O)NNC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.1488855,17664 -247396,Cc1cccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1C,0,0.18602476,14934 -247413,Cc1ccc(OC(C)C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.2883184,9301 -247421,COC(=O)c1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.07725304,22368 -247434,O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CC1,0,0.062181495,22922 -247439,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21,0,0.29648796,8953 -247460,COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.14424762,18000 -247481,Cc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.4412277,4693 -247486,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1,0,0.26131237,10527 -247493,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)nc1,0,0.6330931,1703 -247496,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC(C)CCc1ccccc1,0,0.12370714,19527 -247505,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1,0,0.38244903,6054 -247509,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.12789118,19250 -247511,Cc1ccsc1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.15062597,17539 -247514,CCOC(=O)c1sc(NC(=O)C2CSC3(C)CCC(=O)N23)nc1C,0,0.14087304,18280 -247515,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.113932036,20234 -247518,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.048017383,23249 -247520,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)s1,0,0.3538816,6898 -247528,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.230202,12114 -247536,CC1CN(C(=O)CSc2nc(N)cc(N)n2)CC(C)O1,0,0.1077142,20642 -247567,Cc1cccc(C(=O)NCCC(=O)NCc2ccccc2Cl)c1,0,0.101165816,21027 -247569,O=C(CSc1cc(Cl)ccc1Cl)NC1CC1,0,0.21862696,12816 -247589,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl,0,0.16710019,16355 -247604,CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14876279,17679 -247612,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C(=O)N(C)C)cc1,0,0.25788704,10681 -247616,CCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)C1,0,0.13439512,18756 -247624,CCN(CC(=O)NCc1cccs1)C(=O)CCCOc1ccccc1,0,0.072676726,22559 -247639,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccccc1F,0,0.3881973,5924 -247652,CCc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.09208495,21578 -247660,CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.1683391,16245 -247668,Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F,0,0.1582104,16994 -247675,FC(F)(F)c1ccccc1-n1ccnc1,0,0.25632697,10745 -247689,O=C(CSc1ccccc1)NCC(c1ccco1)N1CCCCC1,0,0.27982914,9676 -247694,CCC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1,0,0.16121964,16782 -247706,COc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.083112404,22065 -247736,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl,0,0.23301396,11950 -247762,CC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.09606223,21361 -247766,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CCS(=O)(=O)C1,0,0.09571451,21376 -247785,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1,0,0.08057157,22207 -247794,COc1ccc(CCNC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.092661075,21548 -247795,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)C1=O,0,0.13727453,18553 -247797,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.12585726,19377 -247832,C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc(C)c([N+](=O)[O-])c1,0,0.34100187,7344 -247836,Cc1ccc(C)c(OCC(=O)NCC2COc3ccccc3O2)c1,0,0.34116176,7332 -247839,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1,0,0.40102756,5593 -247848,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCC1CCCO1,0,0.20060992,13982 -247849,CCOC(=O)c1oc2ccccc2c1COC(=O)C(C)NC(=O)c1ccco1,0,0.23182346,12014 -247850,CC1CCc2[nH]c3ccc(C(=O)NCC4CCCO4)cc3c2C1,0,0.35020292,7025 -247853,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.1714241,16009 -247854,CC(C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O,0,0.11596185,20099 -247869,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.24252214,11454 -247878,Cc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.19398575,14389 -247884,COc1ccc(CC(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.03864082,23361 -247885,O=C(NC1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.148905,17661 -247888,CC(=O)c1sc(NC(=O)CSCc2c(C)noc2C)nc1-c1ccccc1,0,0.52528423,3132 -247892,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(=O)n(C)n1,0,0.04244723,23326 -247896,COc1ccc(CCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OC,0,0.15507333,17212 -247901,Cc1ccc(C)c(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1,0,0.37106892,6412 -247910,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.061441377,22944 -247911,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1,0,0.0427171,23318 -247915,CCN(C(=O)C(C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1,0,0.17869033,15502 -247924,Cc1cc(NC(=O)CSCC(=O)OCC(=O)c2cccc(Br)c2)no1,0,0.12546776,19401 -247927,Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3CCCO3)c2)c(=O)n(-c2ccccc2)n1C,0,0.07047974,22657 -247960,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.07523745,22453 -247974,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.12509157,19432 -247981,CSCCC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)N1C(=O)c2ccccc2C1=O,0,0.092041366,21581 -247987,Cc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1,0,0.17077069,16062 -247996,CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)sc(C(=O)N(C)C)c1C,0,0.2886306,9286 -248003,CCCCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.09378812,21491 -248020,CCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.25188854,10967 -248023,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N1CCCC1,0,0.14298649,18096 -248025,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.11618821,20083 -248029,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2cccs2)CC1,0,0.10852273,20592 -248044,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1,0,0.048131626,23246 -248050,Cc1csc(=O)n1CC(=O)Nc1ccc(C(C)C)cc1,0,0.13768454,18516 -248051,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06128577,22949 -248066,Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1,0,0.13818304,18478 -248117,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.122424684,19632 -248133,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSC(=S)N1CCCC1,0,0.14824562,17708 -248135,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cnc(C)cn1,0,0.097837575,21256 -248140,O=C1OC(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21,0,0.2511301,11006 -248143,Cc1ccc(C(=O)C(C)OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.15998726,16867 -248144,CCOc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2ccc(Cl)cc2)cc1OCC,0,0.20571156,13640 -248159,CCC(C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1,0,0.0764753,22398 -248182,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.09111079,21633 -248196,Cc1ccc(C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.17183346,15988 -248212,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(CO)cc2)c2ccccc2)c1,0,0.58882344,2194 -248228,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.1541637,17275 -248229,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCCc2ccccc2)n(C)c1=O,0,0.039738975,23354 -248230,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n1,0,0.29352233,9080 -248240,CCOc1ccc(OCCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.18617807,14922 -248251,COCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08978609,21713 -248260,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F,0,0.115389496,20138 -248278,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)NC(=O)NC1C,0,0.1488888,17663 -248279,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC1,0,0.038430475,23364 -248281,CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.14547686,17914 -248290,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(Cl)cc1,0,0.057933725,23042 -248305,CCCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.04259201,23321 -248316,COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.89452296,120 -248320,CCCCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.44016767,4710 -248321,O=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.791595,489 -248324,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(N2CCCC2=O)cc1,0,0.16944332,16165 -248332,NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1ccccn1,0,0.35778907,6796 -248336,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(C(=O)c4ccco4)CC1)(C3)C2,0,0.105016656,20788 -248345,CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCOCC1,0,0.15483478,17232 -248358,COc1ccccc1COCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.17386064,15853 -248359,CNC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1,0,0.091719314,21597 -248370,CC(Sc1nnc(Cc2ccccc2)n1C)C(=O)NC1CC1,0,0.081785314,22141 -248372,CCc1ccccc1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1,0,0.085341915,21946 -248380,CCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29405245,9054 -248401,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)cn1,0,0.14277321,18113 -248406,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11691652,20025 -248411,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc2N1,0,0.2599215,10583 -248417,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.3420361,7295 -248421,CCOC(=O)c1cc(-c2ccccc2C)nn1Cc1cc(C)no1,0,0.4385655,4739 -248439,COc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1,0,0.12913845,19155 -248443,COc1ccc(F)cc1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.30712125,8507 -248455,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)cc1,0,0.22082198,12659 -248476,Oc1ccc(Cl)cc1CNCC1CCCCC1,0,0.2768401,9804 -248478,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccc(Br)cc1,0,0.7481381,718 -248492,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.19423229,14367 -248533,CCN1C(=NCCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.27263314,10016 -248534,CCC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(OC)cc2)C1=O,0,0.22109105,12640 -248547,CCCCNc1c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2ccc(Cl)cn12,0,0.89989907,105 -248578,COc1ccc(-c2cccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)c2)cc1,1,0.92542416,61 -248618,CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.18251891,15210 -248620,Cc1ccc2nc(-c3cccc(SC4CCCCC4)c3)c(NCc3ccccc3)n2c1,1,0.95048565,21 -248621,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.26497036,10359 -248643,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Br)cc1,0,0.6148517,1905 -248654,CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.12931708,19136 -248655,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.25209993,10954 -248666,CCC(C)Sc1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1OC,1,0.9408898,32 -248673,CCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2ccc(C)cn12,1,0.9548521,12 -248677,Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.59688425,2109 -248724,Cc1cc(NC(=O)C(C)SCC(=O)Nc2nc3c(F)cc(F)cc3s2)no1,0,0.25091895,11018 -248762,COc1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1,0,0.33826554,7424 -248768,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)CCOc1ccccc1,0,0.22032912,12690 -248809,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1,0,0.08572684,21924 -248834,CC(OC(=O)CCC(=O)c1cccs1)C(=O)NC1CCCCC1C,0,0.15329221,17333 -248840,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.15673432,17104 -248846,NC(=O)c1ccc(SCC(=O)OCC(=O)NCc2cccs2)c([N+](=O)[O-])c1,0,0.112368345,20359 -248853,CCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13848001,18451 -248855,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1,0,0.16070384,16819 -248857,CCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(OC)cc2)cc1OCC,0,0.1439024,18026 -248894,Cc1cc(C(=O)N2CCC(C(N)=O)CC2)c(C)o1,0,0.08895856,21764 -248931,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1,0,0.22619522,12359 -248935,O=C(NCc1ccccc1)C1(CC2CC(c3ccccc3)=NO2)CCNCC1,0,0.4188978,5168 -248938,Cc1ccccc1-c1cc(C(=O)NCC2CC2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.50638014,3429 -248940,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(OC)cc2)=NO1,0,0.64079046,1631 -248960,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1,0,0.6258599,1773 -248963,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(C(F)(F)F)c3)C2)cc1,0,0.67050034,1365 -248970,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC(=O)N4C,0,0.21929918,12761 -248992,COc1ccc(F)cc1-c1nc(N)nc(N)n1,0,0.4872536,3785 -248994,Nc1nc(N)nc(Cc2ccccc2O)n1,0,0.37488022,6294 -249003,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C,0,0.43020955,4922 -249005,[NH3+]CCCCCNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1,0,0.1851632,15002 -249012,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC(C)C)c(C)o2)c1,0,0.074752085,22476 -249015,CCOC(=O)N1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.07751435,22357 -249023,CCn1cc(C2=NC(C(C)C)CO2)c2ccccc21,0,0.37813383,6199 -249058,CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.14265913,18127 -249097,Cc1ccc(S(=O)(=O)n2ccnc2)cc1C,0,0.2263889,12339 -249110,CCOCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.48590744,3808 -249129,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.18122388,15299 -249143,COc1ccc(CNC(=O)c2nnn(Cc3ccc(OC)cc3)c2N)cc1,0,0.38889194,5908 -249148,CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.19761406,14162 -249152,CCOc1ccc(C2CC(c3ccc(OC)cc3)n3ncnc3N2)cc1,0,0.31291983,8298 -249159,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.18630855,14914 -249160,CCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.16359188,16598 -249200,CCC1Oc2ccc(C)cc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O,0,0.09385728,21489 -249211,Cc1ccc(C(C)C)c(OCc2nc(-c3nonc3N)no2)c1,0,0.5851256,2242 -249215,COc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.17293483,15928 -249235,CC(C)OC(=O)c1nnc(Cc2ccc(F)cc2)o1,0,0.100015044,21098 -249260,Cc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1,0,0.43479222,4822 -249283,COc1ccc(CNc2oc(-c3ccccc3)nc2C#N)cc1,0,0.6749977,1327 -249292,CCCCN(CC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.46532157,4198 -249294,COc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1,0,0.33938897,7396 -249311,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21,0,0.3873746,5943 -249312,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16972703,16145 -249318,CCOCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.07075111,22646 -249332,O=C1CC(c2ccccc2)C(C(=O)O)N1,0,0.13874714,18427 -249375,CC(C)(C)NC(=O)Cn1c(=O)oc2ccc(Cl)cc21,0,0.18458657,15045 -249376,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.26288033,10458 -249395,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(Br)c2)cc1,0,0.3633478,6629 -249406,CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.217321,12904 -249407,C=C(C)CC1N(c2cccc(OC)c2)C(=O)C2C(C(=O)O)C3C=CC21O3,0,0.19280036,14474 -249421,COc1ccccc1C1CC(c2ccc(Cl)cc2Cl)Nc2nc(N)nn21,0,0.41002333,5375 -249436,Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12,0,0.39482427,5753 -249458,COc1ccc(OC)c(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)c1,0,0.25268698,10920 -249460,CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1,0,0.4023889,5556 -249479,Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccn4n3)CC2)c1,0,0.3968188,5709 -249494,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCOCC1,0,0.061155424,22953 -249529,C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21,0,0.67500955,1326 -249535,Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1,0,0.68759054,1213 -249552,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1OCC,0,0.2776765,9766 -249566,Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2,0,0.15780848,17019 -249610,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)Cc3ccco3)ccc21,0,0.14493659,17952 -249629,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.13119324,18993 -249633,CC(=O)N1CCc2cc(C(=O)CN3CCC(C)CC3)ccc21,0,0.45756117,4348 -249641,COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,0,0.66191196,1445 -249642,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc2cccnc12,0,0.117795356,19965 -249665,COCCNC(=O)CS(=O)Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.09881872,21187 -249678,CCn1ccnc1C(O)c1cccc(OC)c1OC,0,0.41345432,5294 -249695,COc1cc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc(OC)c1,0,0.13081442,19012 -249697,COc1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1,0,0.21107891,13297 -249699,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(F)cc2)C3C1=O,0,0.14277221,18114 -249701,Clc1ccc(Cc2nnc(-c3ccccc3Br)o2)cc1,0,0.3620441,6670 -249729,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1,0,0.07807408,22335 -249734,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(CC(=O)O)cc2)n1,0,0.8066466,422 -249735,Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21,0,0.13183513,18947 -249740,CCCC(=O)Nc1ccccc1-c1nnc(SC)[nH]c1=O,0,0.14176361,18203 -249755,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1OC,0,0.27900913,9714 -249757,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OCC)cc1,0,0.09678205,21328 -249791,COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)cc1OC,0,0.46817645,4139 -249821,COc1ccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)cc1OC,0,0.3348426,7537 -249852,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1534436,17318 -249873,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1,0,0.14905743,17646 -249880,COc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.08440543,21990 -249888,CC1CCN(CC(O)COc2ccc(F)cc2)CC1,0,0.47900075,3921 -249895,COc1ccc(Nc2nc(N)nc(CN3CCC(Cc4ccccc4)CC3)n2)cc1,0,0.5792471,2334 -249897,COc1ccc(N2Cc3ccccc3C2)cc1Cl,0,0.5609192,2610 -249905,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C(C)C,0,0.22318967,12523 -249909,CCc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.23633967,11790 -249932,Cc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)o1,0,0.78238636,534 -249946,Nc1nonc1C(=O)NCCc1ccccc1,0,0.18801825,14797 -249958,COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)cc1,0,0.5841316,2258 -249976,CC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.1381538,18483 -249996,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.22927587,12170 -250000,CN(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1,0,0.49055532,3717 -250018,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.18101417,15315 -250030,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.2189891,12783 -250094,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.11551429,20128 -250106,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCc2ccccc2C1,0,0.5886883,2197 -250107,O=C(O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.15382798,17296 -250108,COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1,0,0.4817232,3867 -250126,CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)n2ncnc2N1,0,0.15339312,17323 -250152,COc1ccc(N(CC(=O)N2CCCC(C)C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.080564246,22210 -250168,COC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1,0,0.27342775,9981 -250170,O=C(O)c1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.097175576,21300 -250173,COc1ccc(NC(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.39100832,5847 -250188,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1,0,0.17536888,15741 -250218,COc1ccccc1-c1c(C)nn2c(C)cc(C)nc12,0,0.56811124,2501 -250222,Fc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.39188898,5823 -250225,O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1,0,0.22207849,12588 -250230,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1,0,0.75094455,699 -250238,CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(C)cc1,0,0.2775627,9768 -250265,O=C1CC(c2ccccc2)C(C(=O)Nc2ccccc2F)N1,0,0.19274688,14481 -250292,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.08306659,22069 -250311,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1,0,0.56477135,2551 -250316,CCOc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.2207156,12665 -250318,COCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.105075896,20782 -250336,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.1376042,18522 -250337,Cc1cccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.33307886,7600 -250345,CC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.6053121,2022 -250352,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1,0,0.37329802,6342 -250372,Cc1cc(C)n2c(SCC(=O)Nc3ccccc3)nnc2n1,0,0.0971246,21304 -250376,COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1,0,0.31847093,8121 -250382,CCC(C)NC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.08507727,21962 -250390,CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.17691915,15634 -250427,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ncccn2)CC1,0,0.16930614,16172 -250429,Cc1cccc(-c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2)c1,0,0.11805483,19947 -250442,Cc1ccc(C2CC(c3ccco3)n3nc(N)nc3N2)cc1,0,0.14676926,17813 -250457,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1,0,0.26825875,10197 -250491,CC1CCCC(C)N1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.17025192,16105 -250516,CC(=O)c1ccc(OCC(O)CN2CCN(CCO)CC2)cc1,0,0.24287385,11439 -250574,COc1ccc(CC(=O)Nc2nccs2)cc1OC,0,0.1885816,14754 -250581,Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1,0,0.34188953,7299 -250596,CC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.21145375,13274 -250620,CC1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)CC1,0,0.35056812,7015 -250625,Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.29269043,9115 -250642,CCC(C)NC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,0,0.07912042,22280 -250647,Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)on1,0,0.12614797,19365 -250682,COCCNS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.17211425,15976 -250683,Cc1nc2ncnn2c(C)c1CCC(=O)O,0,0.13797025,18496 -250692,CC1CCc2nn(CC(=O)NCc3ccc(F)cc3)cc2C1,0,0.20493706,13689 -250713,N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccco1,0,0.7141837,990 -250715,CCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.22016844,12701 -250723,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)CC(C)C,0,0.30251655,8705 -250724,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1Cl)N2,0,0.30053496,8788 -250728,CCC(=O)N1CCN=C1SCc1ccccc1,0,0.16390264,16575 -250746,CC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.19536026,14296 -250770,CC1CCC(NC(=O)C2(C)CCC(=O)N2Cc2cccnc2)CC1,0,0.086473726,21888 -250792,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC,0,0.24928427,11088 -250802,CCOC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1,0,0.5317197,3041 -250845,COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.41370425,5287 -250877,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1,0,0.31371656,8267 -250888,CCCSc1nnc2nc(C)cc(C)n12,0,0.12656264,19344 -250893,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1,0,0.33023,7700 -250921,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3OC)n2)C1,0,0.24761438,11191 -250922,Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1ccccc1,0,0.50069267,3529 -250923,C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O,0,0.34409386,7232 -250924,COc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1,0,0.16075405,16812 -250940,CCOC(=O)CSc1nn(C)c(=S)s1,0,0.20050412,13988 -251018,CCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1,0,0.17988408,15406 -251022,Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)n1,0,0.35605866,6837 -251038,CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C,0,0.5626351,2581 -251044,Cn1c(=O)c2nncnc2n(C)c1=O,0,0.22128826,12631 -251058,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCc2ccccc2C1,0,0.27988133,9675 -251075,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,0,0.22335686,12518 -251086,COCCCN1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.12365687,19536 -251111,Clc1ccccc1-c1nnc2sc(-c3ccncc3)nn12,0,0.513463,3329 -251131,COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC,0,0.5548502,2711 -251139,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C#N)c1,0,0.3729798,6358 -251146,CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.1676191,16307 -251171,COc1ccc(OC)c2c1CC(C)(C)NC2=O,0,0.31957734,8086 -251172,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.17962317,15425 -251176,COCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.37233078,6369 -251184,CCOc1ccc(C2CC(c3ccc(CC)cc3)Nc3nc(N)nn32)cc1,0,0.25464562,10833 -251197,CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.20002675,14018 -251206,Oc1ccccc1-c1nnc(COc2ccccc2)o1,0,0.27179033,10060 -251215,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCc2ccccc21,0,0.63561714,1677 -251237,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1,0,0.12691517,19320 -251238,Cc1ccc(C)c(OCC(=O)Nc2cc(C)on2)c1,0,0.26090264,10547 -251245,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1,0,0.16767816,16303 -251272,COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1,0,0.46990559,4096 -251286,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(C)cc2)c1C,0,0.48061743,3889 -251298,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C,0,0.4649942,4209 -251317,CCc1cc(=O)oc2cc(C)cc(O)c12,0,0.35282382,6936 -251356,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.21151891,13265 -251404,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1cccc(Cl)c1,0,0.3362436,7488 -251407,CCC1CCCCN1CCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.05890314,23013 -251424,COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C,0,0.42395142,5058 -251446,CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1,0,0.54513115,2854 -251456,Cc1cc(Nc2c(C)cccc2C)n2nc(C)nc2n1,0,0.19175999,14544 -251462,Cc1cccc(N(C)c2cc(C)nc3ncnn23)c1,0,0.22121643,12634 -251463,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1,0,0.41243327,5324 -251464,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.097155,21302 -251491,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,0,0.4110889,5352 -251508,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCCC1,0,0.098805085,21188 -251554,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1,0,0.27121028,10085 -251572,Cn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O,0,0.34721527,7129 -251580,Cc1cccnc1NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.5481464,2806 -251581,Cc1cc(C)nc(N(C#N)Cc2ccccc2Cl)n1,0,0.49939564,3553 -251588,COc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)c(OC)c1,0,0.09774371,21264 -251612,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1Cl,0,0.19656065,14221 -251634,CCCCCOC(=O)Cn1c(=O)oc2ccccc21,0,0.19605257,14258 -251637,O=C1CC(c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CN1,0,0.24744654,11196 -251667,O=C(NC(=O)c1cccc(F)c1)OC[C@@H]1CCCN2CCCC[C@H]12,0,0.1651552,16479 -251670,Cc1ccc(-c2cc(C)nc3ncnn23)cc1,0,0.2765973,9823 -251679,Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1,0,0.6474483,1573 -251733,CC(C)(C)Nc1nc(C(N)=O)nc(N2CCOCC2)n1,0,0.221718,12610 -251739,Cc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1,0,0.15820423,16995 -251741,COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1,0,0.49868482,3572 -251750,CN(C)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,0,0.16458596,16527 -251761,COc1ccc(CNC(=O)c2onc(C)c2Cl)cc1,0,0.24790514,11175 -251797,O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1,0,0.47683787,3964 -251830,Oc1ccc2ccccc2c1CN1CCN(c2ccccc2F)CC1,0,0.61993706,1840 -251831,O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccc1,0,0.18637167,14908 -251842,Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC(C)CCc1ccco1)CO2,0,0.30790588,8468 -251855,COC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.23074797,12085 -251877,CCC(C)NC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.11474072,20182 -251884,O=C(c1ccco1)N1CCN(c2ncccn2)CC1,0,0.15323171,17341 -251888,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.30469143,8603 -251898,Cc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.4065173,5452 -251936,Cc1cccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)c1,0,0.1446284,17976 -251978,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1,0,0.24416423,11371 -251981,COc1cc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc(OC)c1OC,0,0.49516535,3633 -252002,O=C(C(Cc1ccccc1)n1cccc1)N1CCCCC1,0,0.1653213,16465 -252004,O=C(CC1Oc2ccccc2NC1=O)NCc1ccc(Cl)cc1,0,0.2855184,9422 -252005,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.22784247,12254 -252025,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.24260895,11451 -252029,C=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20000233,14019 -252031,COc1cccc(-c2cc(N)nn2C(=O)Nc2ccc(Cl)cc2)c1,0,0.4612412,4275 -252050,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)nc1,0,0.1659996,16427 -252073,O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F,0,0.19866583,14102 -252091,N#Cc1nc(COc2ccccc2)oc1N1CCCCC1,0,0.35158893,6983 -252093,COc1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.26041424,10568 -252097,Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c1,0,0.2853956,9434 -252106,COc1ccc(S(=O)(=O)n2nc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc1OC,0,0.54914784,2792 -252129,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC,0,0.17730309,15594 -252168,CCOC(=O)c1cnc2nc[nH]n2c1=O,0,0.1325145,18909 -252171,COCc1cc(C)nc(N2CCOCC2)c1C#N,0,0.26697266,10249 -252178,Cc1ccc(-c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)c3ccccc23)cc1,0,0.25558665,10782 -252202,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Cl)cc1,0,0.529925,3075 -252222,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccn2)C1=O,0,0.08881255,21774 -252225,CCOC(=O)C1CCN(c2c(NCCN3CCCCC3C)c(=O)c2=O)CC1,0,0.12934549,19133 -252242,CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.23197912,12004 -252257,Cc1ccc(CC2C(=O)N(c3ncccn3)C(=O)C2C)cc1,0,0.3052874,8581 -252267,COc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)cc1,0,0.5313675,3050 -252318,CCOC(=O)N1CCN(c2cc(C)nc3nc(C)nn23)CC1,0,0.0971486,21303 -252321,CCCCCn1c(=N)n(CC(O)COc2ccccc2OC)c2ccccc21,0,0.52766645,3097 -252324,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.15718985,17068 -252359,Cc1cc(C)cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.23108634,12062 -252377,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc32)c(C)o1,0,0.37894917,6177 -252386,COc1ccc(OC)c(S(=O)(=O)n2nc(-c3ccccc3)cc2N)c1,0,0.37147713,6403 -252389,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,0,0.23491552,11854 -252399,Cc1ccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)cc1,0,0.16205642,16717 -252403,COc1ccc(C)cc1NC(=O)c1nnn(CCc2ccccc2)c1N,0,0.44997332,4526 -252408,COc1cccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)c1OC,0,0.4535191,4447 -252449,CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.3972602,5696 -252463,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1OC,0,0.1090699,20551 -252499,COc1cc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.4695425,4108 -252532,COc1ccc(OC)c(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.09816679,21235 -252534,CCCCN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.10961054,20520 -252537,COC(=O)c1c(C)nn(-c2ccccc2)c1N,0,0.19934238,14057 -252539,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.18757841,14830 -252559,Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,0,0.27007324,10127 -252576,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.17308259,15915 -252581,Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,0,0.7579005,663 -252586,Cc1ccc(-c2noc(CN3C(C)CCCC3C)n2)cc1,0,0.2317313,12021 -252597,CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCOCC1)cn2C,0,0.07175122,22600 -252610,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1,0,0.33709714,7459 -252611,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18856859,14755 -252632,O=C(N1CCOCC1)N1CCN(c2ccccc2F)CC1,0,0.08124938,22168 -252637,CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.25996697,10581 -252643,COC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.21421751,13095 -252651,Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccco1,0,0.3912181,5841 -252659,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1,0,0.053567916,23145 -252665,COc1cc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc(OC)c1OC,0,0.3970705,5701 -252695,O=C(Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccco1,0,0.76408625,625 -252698,COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)c(OC)c1,0,0.29621094,8963 -252704,O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1,0,0.19606383,14257 -252731,CCC(=O)N1C(C(=O)O)CSC1c1ccc(OC)cc1,0,0.12366348,19535 -252744,CCOCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.06822613,22743 -252746,O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.18786933,14810 -252751,COc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.16683182,16372 -252759,CCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.39362845,5771 -252775,CCOc1ccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.25486192,10820 -252777,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1F,0,0.3072786,8501 -252820,CCOC(=O)CCSCC(=O)Nc1nnc(C)s1,0,0.06457919,22850 -252823,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12,0,0.4566369,4367 -252857,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NC1CCCCC1,0,0.21803838,12849 -252878,COc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1OC,0,0.051193345,23203 -252879,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1,0,0.29057133,9205 -252911,Cc1cc2cc(CNC(=O)c3ccco3)ccc2n1C,0,0.3188585,8110 -252919,CCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.416641,5218 -252930,O=C(NCc1ccc(F)cc1)c1cnc2sccn2c1=O,0,0.19563453,14277 -252933,CCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.13306066,18875 -252937,O=C(NCc1cn2ccccc2n1)c1ccc(Br)o1,0,0.15157142,17452 -252948,Cn1c(=NC(=O)c2ccco2)sc2cccc(F)c21,0,0.43508074,4819 -252952,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1,0,0.09022475,21695 -252953,O=C1CN(C(=O)COc2ccccc2)CCN1,0,0.07904717,22285 -252958,COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1,0,0.21971445,12731 -252960,COc1ccc(Cl)cc1N1CC(c2nc3ccccc3[nH]2)CC1=O,0,0.550007,2780 -252974,O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.25434324,10852 -252975,CC(=O)C1C(c2ccccc2Cl)NC(=O)NC1(O)C(F)(F)F,0,0.1541418,17279 -252990,CNC(=O)c1ccsc1NC(=O)CN1C(=O)CCC1=O,0,0.06282004,22899 -253015,COc1ccc(OC)c(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1,0,0.59943503,2085 -253048,Cc1ccc(C)c2c1sc(=NC(=O)CN1C(=O)CCC1=O)n2C,0,0.20297273,13835 -253058,O=C(Nc1nccs1)c1ccc(Cl)s1,0,0.34169903,7306 -253069,COc1ccc(OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.18654993,14891 -253092,Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c(c2=O)SCC3)cc1,0,0.1618008,16732 -253104,CCc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.16276321,16665 -253123,CCC(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.3607405,6706 -253141,Cc1cccc(-n2ncc3c(N4CCCC4)ncnc32)c1,0,0.5506302,2771 -253168,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F,0,0.34410867,7231 -253179,CC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1,0,0.57592803,2382 -253184,C=CCn1c(=NC(=O)C2CC2)sc2cc(NC(C)=O)ccc21,0,0.28086013,9645 -253199,CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.09244035,21560 -253221,CC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15071431,17529 -253226,Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,0,0.506612,3423 -253234,NC(=O)CSc1cn(CCNC(=O)c2cccs2)c2ccccc12,0,0.18704218,14859 -253261,CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19504476,14317 -253262,CCOC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.39789534,5680 -253265,CCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21094598,13306 -253272,Cn1cc(S(=O)(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O,0,0.16567823,16442 -253282,CCCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.5266501,3112 -253300,CCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.43260336,4872 -253306,NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.24122556,11545 -253339,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccccc3)cn12,0,0.3365207,7483 -253365,CCCC(=O)NCCCc1nc2ccccc2n1CC,0,0.11907849,19860 -253382,CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.2831313,9533 -253387,Clc1ccc(CCNc2ncnc3nc[nH]c23)cc1,0,0.3341907,7560 -253394,CCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.08718227,21856 -253400,COc1cccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1,0,0.35064366,7010 -253438,Cc1nc(CNS(=O)(=O)c2ccccc2F)cs1,0,0.057610437,23054 -253439,O=C1CC(c2nc3ccccc3[nH]2)CN1c1cccc(C(F)(F)F)c1,0,0.46363422,4238 -253449,CCc1nnc(NC(=O)C2CCCCC2)s1,0,0.19136746,14570 -253460,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccc(F)cc3)cn12,0,0.45675296,4364 -253485,COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.12116097,19722 -253503,CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.21735443,12898 -253519,COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15412152,17280 -253525,CCOc1ccc(CN2CCNC(=O)C2CC(=O)OC)cc1,0,0.09829227,21223 -253529,COCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21887758,12797 -253540,CCOc1ccc(C2CC(=O)NC(SC)=C2C#N)cc1,0,0.45404458,4434 -253579,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,0,0.6283381,1751 -253596,O=C(NCCc1cn2ccccc2n1)c1ccc(Br)o1,0,0.16455735,16531 -253629,CCCCCn1c(SC(C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.08089316,22182 -253639,Cc1csc2nc(CNC(=O)CCC(=O)O)cn12,0,0.089215025,21745 -253644,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.1162889,20072 -253667,CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccnc1,0,0.16430068,16551 -253675,COCCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12,0,0.2306899,12088 -253679,CCS(=O)(=O)NCCc1csc(-c2cccnc2)n1,0,0.1770526,15619 -253683,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.24167046,11509 -253687,COCC(=O)NCCc1nc2ccccc2[nH]1,0,0.106704324,20696 -253700,CCn1cc(SCC(N)=O)c2ccccc21,0,0.25672635,10731 -253718,CCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.3404715,7356 -253724,Cc1ccc(-n2ncc3c(=O)[nH]c(SC(C)C)nc32)cc1,0,0.49153322,3696 -253727,C=CCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33084124,7678 -253760,COc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.36704037,6513 -253773,CCC(C)Sc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.45035556,4518 -253775,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(C)cccc1C,0,0.08145045,22155 -253781,CC(C)Cn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.25232884,10939 -253788,Oc1c(C(c2cccs2)N2CCOCC2)sc2ncnn12,0,0.20112641,13946 -253815,Cc1ccc(Cn2c(CN3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.24207088,11478 -253821,CCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.43090618,4909 -253822,CCCCCn1c(CCNC(=O)CCC)nc2ccccc21,0,0.14097004,18276 -253834,CC1Cc2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c2S1,0,0.24812534,11160 -253843,CCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.28272507,9559 -253848,O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1,0,0.42718396,4982 -253865,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F,0,0.6430473,1617 -253866,COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1,0,0.9434871,29 -253887,Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.35209045,6966 -253899,CCCC(=O)N=c1sc2cccc(F)c2n1C,0,0.2513228,10997 -253909,CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2Cl)s1,0,0.33426794,7557 -253920,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.2690485,10166 -253940,NC(=O)c1ccsc1NC(=O)C1CCCCC1,0,0.21609712,12985 -253950,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCOCC1,0,0.12190754,19675 -253954,COc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1,0,0.2953909,8998 -253985,CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.192332,14511 -253987,CC1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC(C)O1,0,0.07166835,22604 -253999,Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1,0,0.6039435,2041 -254009,Fc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1,0,0.67667544,1309 -254025,CCCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.21897157,12786 -254047,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.24088798,11565 -254051,CC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccn12,0,0.3693739,6453 -254056,COc1ccc(-c2cn3c(C)c(C(=O)NC(C)(C)C)sc3n2)cc1,0,0.5827914,2281 -254066,CCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1,0,0.5637101,2566 -254069,CCC(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.42049196,5133 -254075,Cc1csc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n12,0,0.2183152,12835 -254078,CCCn1c(C(C)NC(=O)c2ccccc2)nc2ccccc21,0,0.2644062,10385 -254086,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21,0,0.2155528,13011 -254115,CC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.200698,13977 -254132,CCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20972753,13372 -254152,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.4616441,4269 -254156,COc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.36563843,6553 -254179,Cc1ccc(Cn2c(Sc3nnc(C)s3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.18005745,15395 -254246,CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1,0,0.41858143,5173 -254248,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nc2ccccc2s1,0,0.36055234,6719 -254256,COc1ccc(OC)c(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)c1,0,0.5704402,2459 -254258,COc1cccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)c1,0,0.33979,7377 -254275,CCSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.38053852,6123 -254278,Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c(C)c1,0,0.32786453,7791 -254282,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.5443039,2866 -254317,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.19812363,14133 -254323,CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.12520623,19421 -254326,Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.1746355,15795 -254373,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0,0.08535001,21945 -254390,CCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23033887,12102 -254393,COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1,0,0.3213413,8022 -254413,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)cc1,0,0.40654376,5449 -254436,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.16958708,16159 -254456,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCOCC1,0,0.09212333,21576 -254472,CCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20941068,13393 -254475,CC1CCCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1,0,0.15229559,17413 -254483,Cc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.5550384,2708 -254509,Cc1ccn2cc(CNS(=O)(=O)c3ccc(Cl)s3)nc2c1,0,0.2535222,10886 -254517,CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2c(OC)ccc(OC)c21,0,0.17222291,15971 -254519,O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccccc1F,0,0.050585233,23214 -254529,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1,0,0.2965803,8948 -254561,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5F)CC4)sc3n2)cc1,0,0.61664265,1885 -254584,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.13613942,18634 -254604,CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,0,0.6847816,1235 -254607,Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C,0,0.6121736,1939 -254630,COc1cc(SC)ccc1C(=O)NC1CCCCC1,0,0.13276686,18900 -254636,CC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.07085448,22640 -254650,COc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1OC,0,0.22652192,12330 -254695,COc1ccccc1C1C=C(c2ccccc2)Nc2nnnn21,1,0.40075696,5597 -254703,O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)F,0,0.1770285,15623 -254721,CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2,0,0.73726916,794 -254726,CCOC(=O)N1CCN(C(=O)COc2ccccc2Cl)CC1,0,0.10510243,20779 -254731,O=C(NCc1ccccc1)c1ccc(CN2CCOCC2)cc1,0,0.1855107,14970 -254740,CC(=O)Nc1nc(-c2ccccc2)nc(C)c1C(C)=O,0,0.30333635,8667 -254742,COc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.3615781,6684 -254747,CCOc1ccc(N(C(C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1,0,0.2069713,13553 -254786,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,0,0.30736992,8495 -254811,CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1,0,0.2593134,10616 -254839,CCCCNC(=O)NC1C(NC(=O)NCCCC)N(C)C(=O)N1C,0,0.14731723,17767 -254842,Nc1nc2ccccc2nc1N,0,0.35157067,6984 -254855,CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)c1,0,0.13162549,18963 -254860,COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1,0,0.6455867,1592 -254866,CCCCOCCCNS(=O)(=O)Cc1ccccc1,0,0.21550703,13012 -254877,COc1ccc(OCC(=O)Nc2cc(OC)cc(OC)c2)cc1,0,0.27751058,9772 -254951,CC(C)CC(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.116644345,20038 -254959,Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C,0,0.31485033,8236 -254961,Cc1ccc(C(=O)NCCN2CCOCC2)cc1Cl,0,0.13866526,18435 -254963,COc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.43565252,4805 -254981,COC(=O)c1sc(NC(=O)COc2ccccc2OC)nc1C,0,0.28368935,9516 -255013,CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.19606875,14255 -255014,O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl,0,0.22980231,12137 -255018,O=C1CCCC(O)=C1C=NCCc1ccccc1,0,0.42496985,5024 -255039,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.08141221,22156 -255042,CCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3,0,0.19354644,14421 -255046,COc1ccc(Cc2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.12426629,19486 -255075,COc1ccc(/C=N/n2cc(-c3ccccc3)nc2N)cc1,1,0.710333,1021 -255076,COc1ccccc1N1CCN(Cc2ccccc2F)CC1,0,0.3605939,6716 -255081,CC(=O)CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.18029393,15377 -255088,CCC1CCC(NC2CCCCNC2=O)CC1,0,0.1870405,14860 -255091,CCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12,0,0.55761796,2664 -255092,C=CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1F,0,0.14945105,17622 -255099,CCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1,0,0.17709629,15616 -255105,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC,0,0.26938075,10150 -255107,CCc1cccc(C)c1NC(=O)c1cccc(N(C)C)c1,0,0.21185605,13244 -255111,CC1(C)Cc2ccccc2-c2nnnn21,0,0.20852815,13450 -255134,Cc1cccc(OCCCCCn2ccnc2)c1C,0,0.3063723,8544 -255147,O=C(CCCOc1ccccc1)Nc1cccc(C(=O)O)c1,0,0.11755758,19989 -255151,CC(C)N(C(=O)C1CC(=O)OC12CCCCC2)C(C)C,0,0.17924386,15456 -255163,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,0,0.5990609,2089 -255182,CCOc1cccc(NC(=O)Cc2cccs2)c1,0,0.2196079,12739 -255188,CCS(=O)(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.2436616,11397 -255193,O=C(COc1ccc(Cl)cc1Cl)N1CCCCCC1,0,0.14005852,18340 -255195,CCC12CN3CCN(CC(C3)/C1=N\O)C2,0,0.19089593,14602 -255209,COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(C)cc2)cc1OC,0,0.07155595,22609 -255210,COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.14194056,18192 -255230,COc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.25805223,10675 -255246,O=C(COc1ccc2ccccc2c1)N1CCCC1,0,0.15960188,16889 -255273,N#Cc1ccccc1Cn1c(-c2cscn2)nc2ccccc21,0,0.6849631,1232 -255278,Nc1cc(C(=O)O)ccc1Nc1ccccc1,0,0.21123019,13286 -255291,O=C(O)c1cc(C(=O)O)c(-c2ccccc2)c(C(=O)O)c1,0,0.12806459,19237 -255309,COc1ccc(NC(=O)C2CCC(=O)N2)cc1,0,0.08683442,21871 -255319,CCCCN=Cc1c(O)n(-c2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.24880123,11117 -255334,CCCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.24553187,11291 -255396,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccn1,0,0.15552738,17182 -255398,O=C(Nc1ccc2c(c1)OCCO2)c1ccco1,0,0.21459384,13070 -255400,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.3868814,5954 -255407,COC(=O)CCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,0,0.07107213,22633 -255411,CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.19172792,14546 -255423,CN(C)S(=O)(=O)N1CCC(CCCC2CCN(S(=O)(=O)N(C)C)CC2)CC1,0,0.16667587,16388 -255430,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO,0,0.46973357,4102 -255441,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1,0,0.40729746,5436 -255474,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC,0,0.24934381,11087 -255492,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1,0,0.33160383,7653 -255510,Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1,0,0.24613853,11261 -255513,CCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1,0,0.23676279,11764 -255534,CC(=O)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.20859201,13447 -255548,Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(C)(=O)=O,0,0.080296315,22222 -255550,Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0,0.51530653,3303 -255564,CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1,0,0.16696633,16369 -255573,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.27032384,10116 -255593,O=C(O)CC1Sc2ccccc2NC1=O,0,0.16139293,16766 -255632,COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.38472694,6008 -255653,COc1cc(OC)c(NC(=O)c2ccc(Br)o2)cc1Cl,0,0.4750153,3995 -255669,CC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C,0,0.3017042,8734 -255689,COCCN1C=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1,0,0.42840296,4968 -255690,Cc1cc(=O)[nH]c(N2CCCC2)n1,0,0.17709416,15617 -255705,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.3117486,8355 -255719,CCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(C)on1,0,0.42845014,4965 -255728,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.10992625,20501 -255771,CCn1c(-c2cc(Br)ccc2O)n[nH]c1=S,0,0.41559032,5250 -255779,CCOC(=O)C(Cc1c(F)cccc1F)(NC(C)=O)C(=O)OCC,0,0.1454667,17915 -255797,COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1C,0,0.52215034,3187 -255809,CCSc1n[nH]c(=O)[nH]c1=O,0,0.14006552,18338 -255830,O=C(O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.10995157,20500 -255834,Brc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.3003137,8798 -255838,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OCC,0,0.36387384,6611 -255846,CC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.2716673,10066 -255848,Cc1c(Cl)cccc1NC(=O)CCN1CCCCC1,0,0.16880096,16208 -255873,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.06678711,22790 -255881,CCOc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2)CC1,0,0.45460632,4424 -255892,Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccc(Cl)cc1,0,0.7094845,1026 -255901,CC(=O)NC(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.17278433,15934 -255904,CCCN(CCO)Cc1cccc(Oc2ccccc2)c1,0,0.36207947,6666 -255913,COc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1,0,0.22903478,12187 -255919,CCCCOc1ccc(/C(N)=N/O)cc1,0,0.25492966,10816 -255923,CCOC(=O)c1cnc2c(C)cccc2c1NCCN1CCOCC1,0,0.4112933,5349 -255946,COc1cc(C(=O)OCCN2CCOCC2)cc(OC)c1OC,0,0.18017387,15385 -255959,CCP(=O)(c1ccccc1)C(C)(C)O,0,0.23401102,11898 -255988,OCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.5399258,2933 -256004,Cc1ccc(CN2CCN(C)CC2)c(C)c1,0,0.2557139,10776 -256035,CC1(C)CC(=O)c2cnc(NC(=O)CCc3ccccc3)nc2C1,0,0.117526114,19993 -256036,CCc1c(O)nc(SCc2ccccc2)n(C(C)CC)c1=O,0,0.3832953,6041 -256042,COc1cccc(N2C(=O)CC(=O)NC2=O)c1,0,0.23096833,12069 -256044,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)CC)cc(Br)c1O,0,0.40378058,5524 -256062,COc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.6320841,1712 -256063,N#Cc1cnn(CC2CCCCC2)c1N,0,0.18168078,15272 -256072,Nc1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O,0,0.38420027,6016 -256077,CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1,0,0.16184919,16729 -256089,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(OC)c1OC,0,0.26872626,10181 -256109,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.19695283,14198 -256113,Cc1cc2c(C(F)(F)F)cc(=O)oc2c2c1NCCC2,0,0.625149,1780 -256118,C=CCN1C(=O)C(C)(C)N(C(C)=O)c2ccccc21,0,0.14679134,17811 -256119,CC(Oc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1)C(=O)O,0,0.2828854,9551 -256125,Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1,0,0.17311044,15910 -256146,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,0,0.3347317,7542 -256154,CC(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1,0,0.20445614,13719 -256161,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1,0,0.26802695,10207 -256168,COc1ccc(/C=N/n2cnnc2SCc2ccc(OC)cc2)cc1,0,0.4872252,3786 -256170,O=C1CC(N2CCOCC2)C(=O)N1c1cccc(Cl)c1,0,0.32461205,7899 -256177,O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.1806882,15346 -256178,COC(=O)C1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.0788455,22297 -256202,CCOc1cccc(-c2nc3cc(C)ccc3o2)c1,0,0.52698106,3106 -256215,CC(=O)NC(Cc1cnc[nH]1)C(=O)O,0,0.13132241,18981 -256240,C=CCSc1nnc2c(n1)OC(c1cccnc1)Nc1ccccc1-2,0,0.22158723,12617 -256241,C=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1,0,0.31551293,8213 -256244,O=c1[nH]cnc2c1sc(=S)n2-c1ccccc1,0,0.40263134,5553 -256246,COC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.17450292,15805 -256252,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3cccc(F)c3)C2=O)cc1,0,0.31536412,8216 -256268,CN(C)CCN(Cc1ccccc1)c1ccnc(N(C)C)c1C#N,0,0.31124297,8367 -256276,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1Cl,0,0.55966824,2636 -256328,CCOC(=O)Cc1nnc(NC(=O)CSc2nncn2C)s1,1,0.10874005,20580 -256340,CCc1ccccc1NC(=O)CSc1ncn[nH]1,0,0.1358425,18650 -256351,Cc1ccc(S(=O)(=O)NC(=NC(C)C(=O)O)c2ccccc2)cc1,0,0.20542865,13663 -256363,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.123267576,19561 -256369,COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1571428,17070 -256420,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08772385,21829 -256427,Cc1cc(C)cc(OCCCCCNCCO)c1,0,0.27258134,10021 -256428,Cc1ccc(S(=O)(=O)CNC(=O)c2ccccc2)cc1,0,0.20104828,13953 -256433,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(CC)CC)c1ccccc1CC2,0,0.22406904,12481 -256449,Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)c(O)c1,0,0.7198709,931 -256470,NC(=O)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl,0,0.07037635,22663 -256503,CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.1572196,17064 -256504,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1OC,0,0.13090101,19009 -256507,CCSc1nnc(NC(=O)C(C)(C)C)s1,0,0.23049715,12095 -256522,O=S1(=O)CC(O)C(Nc2ccccc2Cl)C1,0,0.118416555,19912 -256544,CN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.4241476,5048 -256553,CCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.108584695,20588 -256555,CCNc1nc(NCC)nc(Nn2cnnc2)n1,0,0.22716916,12295 -256569,COCCN1C=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C(=O)OC)=C1,0,0.6322468,1711 -256577,Cc1c(CN2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,0,0.39253765,5808 -256581,Cc1csc(NC(=O)C2CCCCC2C(=O)O)n1,0,0.18778743,14813 -256589,O=C(NCc1cccs1)c1ccccc1F,0,0.11285728,20325 -256592,COc1cc(-c2ccccc2)nc(N)n1,0,0.36081177,6703 -256593,COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1,1,0.6126982,1935 -256603,COc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.46401253,4230 -256607,COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.4162859,5228 -256613,O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1,0,0.53600013,2974 -256614,ON=Cc1cccn1-c1ccccc1,0,0.32615215,7843 -256627,CCOC(=O)C1CCCN(C(=O)N2CCOCC2)C1,0,0.03918813,23357 -256639,CCN1CCN(Cc2ccccc2C)CC1,0,0.27819508,9740 -256641,CCOC(=O)c1ccc(CSc2nncn2N)o1,0,0.1448677,17955 -256642,Cc1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.037937336,23369 -256675,COc1ccccc1C1(CC(=O)O)CCOC(C)(C)C1,0,0.13704741,18575 -256689,O=C(O)CN=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.21613617,12982 -256700,Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1,0,0.36314127,6636 -256725,CCC(C#CCN1CCCCC1)(CC)OCCC#N,0,0.24421936,11367 -256782,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O,0,0.26705012,10242 -256798,CN(C)c1cccc(C(=O)NCC2CCCO2)c1,0,0.12172573,19687 -256811,CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.30603877,8555 -256813,Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1,0,0.55963564,2637 -256815,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1,0,0.1304312,19046 -256820,CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.41368905,5288 -256828,c1ccc(Cn2ncc3ccccc32)cc1,0,0.4722802,4058 -256831,COc1ccccc1Oc1ccccc1C(=O)O,0,0.14282082,18112 -256842,CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O,0,0.26930907,10155 -256857,CN(C)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.2674127,10230 -256861,Cc1ccc(C(=O)NCCCn2ccnc2)o1,0,0.18394618,15105 -256869,O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)c(Cl)c1,0,0.57218856,2434 -256870,CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O,0,0.18758431,14829 -256884,CC(C)OC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,1,0.6809225,1264 -256887,CCOC(=O)C1CCCCN1Cc1cc(Cl)ccc1O,0,0.21730705,12906 -256910,CC(=O)Nc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.2971355,8928 -256916,Cc1ccnc(NC(=O)Nc2ccc(F)cc2)c1,0,0.21576996,13000 -256920,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.43981025,4721 -256922,CCCCCCN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.106106475,20730 -256936,COc1ccc(CNC(=O)c2cccs2)cc1,0,0.168763,16213 -256937,CC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,0,0.14583932,17878 -256944,[O-]/[N+](=C\c1ccncc1)c1ccc(Br)cc1,0,0.34251755,7286 -256968,Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C,0,0.34261364,7282 -256979,COc1ccc(OC)c(CN2CCN(c3ccccc3OC)CC2)c1,0,0.5117577,3352 -256998,Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)c(C)c1,0,0.49057898,3715 -257010,COc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.107826084,20637 -257055,CC(C(=O)NCc1ccccn1)N1C(=O)c2ccccc2C1=O,0,0.08128767,22166 -257118,CC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.18289262,15187 -257132,CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1,0,0.18588717,14945 -257147,O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1ccc(F)cc1,0,0.3368413,7474 -257171,CC(=O)c1ccc(CCCC(=O)O)cc1,0,0.14240101,18150 -257184,O=C(O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1,0,0.17711514,15612 -257186,CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3,0,0.091632195,21601 -257189,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC)c1,0,0.16098954,16798 -257194,CC(C)=CCCC(C)CN(C)CCc1ccccn1,0,0.23665902,11773 -257201,COc1cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc(OC)c1OC,0,0.55555093,2701 -257204,O=S1(=O)N=C(Oc2ccccc2)c2ccccc21,0,0.3331967,7596 -257215,CC1(C)CC(=O)C(C=NCCc2ccc(O)cc2)=C(O)C1,0,0.2122077,13220 -257222,COc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1,0,0.16456011,16530 -257230,Cc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl,0,0.2986289,8868 -257262,CCOC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C,0,0.2505509,11042 -257275,CCN(CC)C(=O)CSc1ccccc1N,0,0.22507195,12429 -257291,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1049136,20797 -257305,CCOc1ccc(Cl)cc1/C=N/O,0,0.35137337,6990 -257307,COCCCNS(=O)(=O)c1ccccc1,0,0.14765154,17745 -257309,CC1CCCN(C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1,0,0.11602586,20095 -257319,O=C(O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,0,0.28890637,9275 -257333,O=C(NCCCNC(=O)c1cccs1)c1cccs1,0,0.19186758,14539 -257341,CC(C)(C)C(=O)/C=C(\N)c1ccccn1,0,0.34495074,7201 -257345,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.39732036,5695 -257357,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)cc1,0,0.6463505,1582 -257369,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1,0,0.40002137,5625 -257370,O=C(c1cccnc1)N1CCCc2ccccc21,0,0.21317697,13165 -257373,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)o1,0,0.26178908,10508 -257382,Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1,0,0.33362466,7577 -257390,CN1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.22350803,12510 -257397,CCOC(=O)N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.08965304,21724 -257416,Cc1cccc(OCCCCCn2ccnc2)c1,0,0.28205228,9587 -257419,COc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.1757211,15718 -257457,CCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.1737331,15863 -257476,COc1cc(C(C#N)N2CCCCC2)ccc1O,0,0.2873542,9343 -257496,Clc1ccc2oc(-c3ccccc3)nc2c1,0,0.48850232,3763 -257512,CC(C)CC12CN3CCN(CC(C3)C1O)C2,0,0.26398903,10408 -257516,Cc1ccc(C)c(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1,0,0.36793754,6489 -257517,COc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O,0,0.38768727,5934 -257530,Cc1ccc(C)c(NC(=O)C2CC=CCC2C(=O)O)c1,0,0.1526311,17392 -257533,CCOc1cc(C(=O)N2CCN(c3ccccc3)CC2)cc(OCC)c1OCC,0,0.34728518,7123 -257538,CCOC(=O)Cc1nnn(CC(=O)OCC)n1,0,0.13590044,18646 -257541,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(C)C)c1ccccc1CC2,0,0.29616576,8965 -257546,Cc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,0,0.15549068,17185 -257571,O=C(COc1ccccc1Cl)NCc1ccncc1,0,0.15763561,17034 -257576,O=C(OCC(F)(F)C(F)F)c1ccccc1C(=O)Oc1ccc(F)cc1F,0,0.3504493,7016 -257609,Cc1nc2ccccc2c(=O)n1CCCO,0,0.23700446,11750 -257619,CN(C(=O)Oc1cccc2cccnc12)c1ccccc1,0,0.5089079,3387 -257621,CC1NC(=O)NC1CCCCC(=O)O,0,0.07812474,22330 -257643,CCCCCCS(=O)Cc1ccccc1,0,0.49415126,3654 -257652,COc1ccccc1N1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.26635683,10275 -257653,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2OC)ccc1OC,0,0.16862155,16227 -257654,CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1,0,0.13236392,18917 -257657,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.24952556,11076 -257659,COc1cccc(NC(=O)c2ccncc2)c1,0,0.11733527,20005 -257661,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1,0,0.27067164,10099 -257670,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,0,0.603179,2050 -257673,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.09702293,21309 -257679,COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c1,0,0.14162101,18219 -257680,COc1cc(C)c2occ(/C(C)=N\O)c2c1,0,0.43434745,4836 -257694,CCOC(=O)NCCc1ccc(OC)cc1,0,0.19576985,14265 -257713,CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)c2ccccc12,0,0.37215087,6377 -257718,CSc1ccccc1N=CC1=C(O)CC(C)(C)CC1=O,0,0.24116349,11547 -257722,CCOC(=O)c1[nH]c(=O)[nH]c1CSCCO,0,0.14348452,18059 -257730,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.32140863,8019 -257737,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.16897467,16197 -257740,O=S(=O)(c1cccc(-c2nnc(-c3cccnc3)o2)c1)N1CCCCC1,0,0.22723094,12289 -257747,COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12C,0,0.18222393,15232 -257755,CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C,0,0.1854522,14979 -257778,CCNC(=O)COc1ccc2ccccc2c1,0,0.25233966,10937 -257782,CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.14820045,17712 -257798,CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.1419922,18185 -257804,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.52622,3115 -257818,Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1,0,0.25896958,10635 -257827,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1OC,0,0.11606215,20091 -257851,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1,0,0.3085421,8445 -257856,CCOC(=O)C1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.023687232,23410 -257868,O=C(O)c1ccccc1C(=O)OCc1ccccc1,0,0.15685175,17088 -257886,CCSc1ncnc2c(C#N)c3n(c12)CCCCC3,0,0.4821151,3861 -257893,CC1(C(=O)O)CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1(C)C,0,0.12317622,19571 -257909,CNC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O,0,0.14493069,17953 -257930,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,0,0.53536993,2983 -257966,O=C(O)CSCC(=O)c1ccccc1,0,0.2518305,10968 -257973,Cc1ccccc1OCCCCc1c(C)n[nH]c1C,0,0.3089513,8433 -257985,CCOc1cc(/C=N/n2cnnc2)ccc1O,0,0.21648893,12952 -257988,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccccc1,0,0.1228059,19604 -258052,COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccccc1,0,0.2976596,8912 -258076,COc1cccc(NC(=O)CCN2CCC(C(N)=O)CC2)c1,0,0.091455676,21612 -258084,C=CCn1c(-c2ccco2)n[nH]c1=S,0,0.12484831,19446 -258094,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccccc1,0,0.12865114,19192 -258124,Cc1c(=O)n(OCc2ccccc2)c2ccccc2[n+]1[O-],0,0.4544735,4428 -258133,Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1,0,0.71275187,1001 -258141,O=C1NCCCC1C(=O)NCCNC(=O)C(F)(F)F,0,0.07879933,22305 -258152,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.16245887,16691 -258156,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.22851998,12212 -258166,CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1,0,0.19267417,14490 -258190,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.59746677,2103 -258191,Brc1ccc(OCCn2ccnc2)cc1,0,0.24696009,11226 -258216,CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.41580325,5242 -258232,CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.118040495,19948 -258254,CCOP(C)(=O)C1(C(=O)OCc2ccccc2)CC1,0,0.19328511,14441 -258259,CCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.051126976,23205 -258260,CS(=O)(=O)NCCSCc1ccc(Cl)cc1,0,0.30320394,8676 -258272,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(OC)c1OC,0,0.46676472,4168 -258299,COc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(C)(=O)=O,0,0.11842182,19911 -258306,O=C(O)CCCNS(=O)(=O)c1ccc(F)cc1,0,0.12516831,19425 -258318,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Br)o1,0,0.24833019,11150 -258325,CS(=O)(=O)N(Cc1ccccc1)c1ccccn1,0,0.19210249,14526 -258327,O=c1[nH]c2ccccc2nc1C(F)(F)C(F)F,0,0.2859441,9405 -258334,COc1ccc(CN2CCCCC2c2cccnc2)c(OC)c1C,0,0.38827562,5921 -258343,CSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.3679068,6491 -258347,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.35643223,6828 -258349,Cc1occc1C(=O)NCc1cccs1,0,0.14550272,17908 -258350,CCOCCOC(=O)c1cccc(NC(=O)OCC)c1,0,0.24125327,11543 -258385,COC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.103655845,20877 -258391,O=C(NCc1ccc(Cl)cc1)c1cccnc1,0,0.17228718,15966 -258394,CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1,0,0.69861495,1113 -258415,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,0,0.178664,15506 -258425,CC(C)C(C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O,0,0.15310141,17350 -258431,CCOc1ccc(C(=S)N2CCOCC2)cc1,0,0.18343592,15144 -258456,O=S(=O)(c1cccs1)N1CCCc2ccccc21,0,0.29191083,9147 -258474,Cc1ccc(O)c(C(CC(=O)N2CCCC2)c2ccccc2)c1,0,0.27258167,10020 -258478,COc1ccc(CN2CCCCC2C)c(C)c1C,0,0.29364842,9073 -258482,COc1ccc(C2CC(=O)C(C=NCCO)=C(O)C2)cc1OC,0,0.230304,12108 -258485,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.34724775,7126 -258492,CC(=O)N1CCN(Cc2ccc(Br)s2)CC1,0,0.14834094,17705 -258493,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1,0,0.18425624,15076 -258514,COc1ccc(C/C(N)=N/n2cnnc2)cc1Cl,0,0.13338801,18844 -258519,O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1,0,0.33352646,7582 -258545,CCCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.11911129,19858 -258548,N#Cc1cccc(CSc2nnc(CCCO)n2-c2ccccc2)c1,0,0.20405619,13749 -258550,N#Cc1cccc(NC(=O)CC2CCCCC2)c1,0,0.1386303,18440 -258589,CCCOc1ccc(CC(CC(=O)O)(C(=O)O)C(=O)O)cc1,0,0.18549651,14971 -258592,CCOc1cccc(OCCOCCN2CCCC2)c1,0,0.2631113,10446 -258593,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.12832968,19218 -258600,Cc1ccc(CSCCNS(C)(=O)=O)cc1,0,0.23619369,11798 -258604,Cc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1,0,0.43180126,4891 -258615,CCNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.26214743,10491 -258622,CCOC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.058217954,23036 -258633,CCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3,0,0.19348475,14428 -258646,CC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1,0,0.23622593,11796 -258647,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(N)=O,0,0.2562132,10750 -258680,COCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.05795748,23041 -258700,O=C(NCCc1ccccc1)c1ccc(Br)o1,0,0.18495426,15016 -258732,Oc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.37568954,6275 -258767,COc1cc(NC(=O)CC(C)C)ccc1NC(=O)c1ccco1,0,0.09122459,21625 -258769,COCCN(CCOC)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,0,0.38030452,6131 -258774,CC(C)N(C(C)C)S(=NS(=O)(=O)c1ccccc1)N(C(C)C)C(C)C,0,0.22240807,12568 -258811,Cc1cc(C)nc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.095391676,21402 -258817,COc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1,0,0.2435707,11403 -258830,Cn1c(CSc2nc3ccc(Br)cc3[nH]2)nc2ccccc21,0,0.7823581,535 -258845,COc1ccccc1-c1nc(-c2ccc(Br)cc2)no1,0,0.40276688,5551 -258859,Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl,1,0.38889283,5907 -258861,CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O,0,0.11600421,20097 -258883,COc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2,0,0.2199708,12713 -258888,CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C,0,0.24889758,11108 -258891,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2OC)cc1,0,0.34988484,7034 -258892,CN(C)c1ccc(/C(=N\O)C(F)(F)F)cc1,0,0.32252163,7977 -258899,Cc1cc(OCCOCCN2CCCC2)ccc1C(C)C,0,0.26657432,10262 -258938,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCCO,0,0.34771952,7107 -258940,O=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1,0,0.2865702,9378 -258969,O=C(CCc1ccccc1)NC1CCSC1=O,0,0.14941797,17628 -258981,COc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,1,0.5484923,2800 -258995,Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1=O,0,0.41397774,5283 -259009,CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21,0,0.36822712,6487 -259020,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.17946616,15435 -259049,COCc1cc(C)nc(Nc2ccc(C)c(C)c2)c1C#N,0,0.69448525,1158 -259061,O=S(=O)(NCCOCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.32329133,7945 -259069,CC(C)CC12CN3CCN(CC(C3)/C1=N/O)C2,0,0.2275968,12265 -259095,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccnc2)c1,0,0.22633229,12344 -259118,O=C(COc1ccccc1F)c1ccc(O)cc1O,0,0.40713754,5438 -259119,COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1OC,0,0.29757658,8915 -259122,COc1ccc2c(C)c(C(=O)NCC(C)O)oc2c1OC,0,0.26890475,10175 -259125,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(C)(=O)=O,0,0.2292699,12172 -259126,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)o1,0,0.22308978,12530 -259130,Nc1nc(OCC(F)(F)F)cc(Oc2ccccc2F)n1,0,0.48081058,3887 -259142,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1,0,0.10108947,21036 -259194,CC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1,0,0.25928888,10618 -259204,CC1(C)CC(=O)C(C=Nc2ccccc2)=C(O)C1,0,0.1868693,14870 -259208,CC(C)n1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21,0,0.36040735,6722 -259212,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1,0,0.7865569,512 -259227,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccco1,0,0.4196424,5150 -259230,CCc1noc2c1/C(=N\O)CC(c1ccccc1)C2,0,0.2865928,9376 -259236,Cc1onc(-c2ccccc2)c1C(=O)N1CCc2ccccc21,0,0.55083764,2766 -259253,CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.28481823,9460 -259266,Cc1cccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.13515745,18703 -259268,CCOc1ccc(C(=O)c2ccc(OCC)c(N)c2)cc1N,1,0.5923466,2154 -259281,NS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.21889785,12792 -259292,CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O,0,0.21936165,12755 -259298,CCSc1nnc(NC(=O)CSc2ncccn2)s1,0,0.1295755,19116 -259299,Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1,0,0.37712544,6234 -259302,CC(C)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.13822462,18470 -259323,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.35723418,6812 -259360,O=C(O)c1cccc(NC(=O)c2ccccc2)c1,0,0.12582989,19378 -259367,CCOC(=O)C(C(=O)Nc1ccccn1)C1CCCCC1,0,0.15810825,17004 -259384,CCC(C)c1ccc(NC(=O)C2CC2)cc1,0,0.18935312,14705 -259413,C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Br)cc1,0,0.37412286,6318 -259418,COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1OC,0,0.42865348,4961 -259448,Cc1c(NC(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.31283918,8299 -259472,COc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.75015914,708 -259509,COc1ccc2oc(-c3ccccc3)c(C(=O)N3CCOCC3)c2c1,0,0.6129381,1931 -259510,COc1cc(C(=O)O)cc(OC)c1OCc1cc(C(=O)O)oc1C,0,0.24813475,11158 -259522,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1,0,0.33691993,7470 -259524,Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1,0,0.62909454,1745 -259528,COc1cc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1,0,0.27821597,9739 -259532,CC1(C)CC(=O)C(C=NC2CCCCC2)=C(O)C1,0,0.123808056,19516 -259540,O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)o1,0,0.7401304,771 -259559,CC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1,0,0.5171472,3264 -259570,COc1nc(NCc2ccc(Cl)cc2)nc(OC)n1,0,0.45883608,4328 -259576,O=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.09886136,21185 -259599,C=CCn1c(=O)n(CC=C)c2cc(C)ccc21,0,0.5740978,2411 -259611,CCC(CC)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.08930723,21737 -259640,COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c2ncccc2c1,0,0.7442027,740 -259645,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)O,0,0.17756082,15569 -259672,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11287009,20321 -259678,CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.09723031,21295 -259697,COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.2795595,9688 -259717,CC1CCN(S(=O)(=O)c2ccc(Cl)cc2Br)CC1,0,0.44166985,4682 -259719,COc1ccc(C(NC(N)=O)c2ccccc2)cc1,0,0.24671134,11242 -259722,CCCCOc1ccccc1NC(=O)c1ccco1,0,0.27488464,9914 -259728,CC(=O)Nc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1,0,0.15191126,17430 -259743,COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1,0,0.17407057,15839 -259747,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.26742226,10229 -259767,Cn1c(C(O)c2ccccc2)nc(Cl)c1Cl,0,0.39900547,5646 -259807,CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1,0,0.086285196,21898 -259813,COc1ccccc1N1C(=O)CCC1(C#N)c1ccccc1,0,0.2816508,9606 -259816,Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,0,0.16662683,16392 -259823,Cc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1,0,0.1685358,16233 -259829,C=CCOc1ccc(/C(CC)=N/O)c(OC)c1,0,0.2151777,13033 -259869,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1OC,0,0.13195728,18939 -259895,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccccn2)no1,0,0.5988387,2090 -259909,CCn1c(/C=N/n2cnnc2)nc2ccccc21,0,0.2417843,11501 -259910,CCCc1nnc(NC(=O)c2ccncc2)s1,0,0.14977567,17597 -259925,CC(C)CC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.092409894,21563 -259957,CC(=O)CCc1c(C)[nH]c2ccc(NC(C)=O)cc2c1=O,0,0.21982796,12719 -260001,CCOC(=O)c1ccc(N2CN=C3SCC(=O)N3C2)cc1,0,0.15723316,17063 -260012,COc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1,0,0.85245526,245 -260024,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.41084325,5356 -260026,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.30081812,8771 -260032,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,1,0.6211196,1828 -260034,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.17476083,15786 -260037,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc3ccccc3c1)C2,0,0.32945603,7729 -260043,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.17223635,15970 -260050,C/C(=N\Nc1ccc(Cl)nn1)c1ccccc1O,0,0.29508784,9008 -260077,CCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.11644158,20058 -260105,CCc1nc(SCC(=O)Nc2ccc(N(CC)CC)cc2)n[nH]1,0,0.16900375,16193 -260120,Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c(=O)c2c1C,0,0.2868938,9369 -260151,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.1636431,16596 -260157,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.2892022,9264 -260169,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.19627498,14239 -260186,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.058360543,23029 -260188,CCOc1cc(C)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.16880174,16207 -260191,O=S(=O)(NCCc1nc2ccccc2[nH]1)c1ccccc1,0,0.24211408,11477 -260206,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,0,0.62074906,1833 -260219,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.27428648,9944 -260230,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.17737117,15587 -260242,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1OCc1ccccc1)C2,0,0.4327634,4866 -260246,CC(C)c1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.7636468,626 -260250,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3)C2)cc1,0,0.67908293,1282 -260273,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,0,0.3448847,7203 -260275,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.36712626,6509 -260283,CCc1ccc(Cn2ncc3c(C(=O)O)cc(C)nc32)cc1,0,0.29448888,9032 -260296,Oc1cncc(-c2cccnc2)c1,0,0.26312748,10442 -260299,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,0,0.19696355,14197 -260337,COCO/C=C(\NC(C)=O)c1ccccc1,0,0.2191594,12771 -260361,Cc1ccccc1C1CC(=O)N(c2ccccc2C)C(=O)C1,0,0.29590365,8976 -260382,CCC(C(=O)n1cccc1C#N)c1ccccc1C,0,0.2567923,10727 -260396,C/C(=N\O)c1ccco1,0,0.208095,13480 -260402,CCCCNC(=O)C(CC)(ONc1ccccc1C(F)(F)F)c1ccccc1,0,0.355471,6848 -260416,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.24783063,11183 -260421,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.3604726,6720 -260428,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.27703,9800 -260439,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(C)c1,0,0.2632697,10437 -260475,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCCC2)c1,0,0.15209156,17420 -260502,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CCCCC1,0,0.17657135,15665 -260506,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1,0,0.2938437,9063 -260521,COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.21876094,12809 -260529,COC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H](CC(C)C)C(=O)OC,0,0.124323234,19483 -260538,COC(=O)/C=C/c1ccccc1CN1[C@@H](CC(=O)OC)c2ccccc2S1(=O)=O,0,0.24942064,11084 -260582,COc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1,1,0.47487018,4000 -260603,CC[C@@H]1C(=O)[C@H](Cc2ccccc2)[C@H]2CCCC(=O)N3CC[C@@H]1[C@@H]23,0,0.18707523,14858 -260625,C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](O)CCC1=O,0,0.19310544,14451 -260637,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,0,0.06934234,22700 -260643,COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(Cl)c(C)c1)N2C,0,0.19456324,14346 -260646,Cc1ccc(N)cc1Cl,0,0.25063422,11034 -260656,O=C(O)C1CCCNC1,0,0.15329526,17332 -260668,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0,0.17084157,16057 -260677,C[C@H]1O[C@H]1P(=O)([O-])[O-],0,0.23367515,11915 -260697,COc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1,0,0.300559,8786 -260722,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,0,0.489283,3751 -260731,COc1ccc(C2(O)CCN(Cc3nnnn3Cc3ccc(C)cc3)CC2)cc1,1,0.3040587,8629 -260742,O=C(O)c1ccc2noc(-c3ccccc3)c2c1,0,0.25331208,10894 -260750,O=C(O)CCn1ccnc1-c1ccccc1,0,0.17268905,15943 -260764,CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,0,0.4403075,4708 -260809,CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C(C)C)c1=N,1,0.8722057,173 -260815,CCc1nccn1S(=O)(=O)c1ccc(Br)cc1Br,0,0.34948525,7046 -260821,COCCSc1nnc(NC(=O)Cc2ccccc2OC)s1,0,0.12545416,19403 -260835,Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.2871652,9350 -260838,Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1,0,0.43561813,4807 -260852,CCN1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,0,0.18112653,15305 -260856,N#CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.24446736,11352 -260871,COc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.3213299,8023 -260896,CCCC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1,0,0.18976875,14671 -260898,CC(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.11970109,19820 -260920,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)OC)c(OC)c1,0,0.12037472,19775 -260921,CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OCC)cc1,0,0.14194846,18191 -260923,Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.16963181,16154 -260932,c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1,0,0.31266347,8312 -260943,C/C(CC1(O)C(=O)N(C)c2ccccc21)=N\O,0,0.16819899,16257 -260984,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2C)no1,0,0.09502257,21428 -260994,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)no1,0,0.31945717,8092 -261010,CC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1,0,0.08523844,21953 -261026,Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.23009786,12121 -261033,COc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1OC,0,0.26609987,10289 -261036,Cc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.25259742,10929 -261045,Cc1ccc(C(=O)NCCCNCCCN(C)C)cn1,0,0.1618245,16730 -261066,Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.12243741,19631 -261075,O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,0,0.062408134,22913 -261076,CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1,0,0.20310172,13823 -261096,COc1ccc(C)cc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.2511601,11004 -261127,Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1,0,0.16529779,16469 -261132,O=C(NC1CCN(C(=O)N2CCOCC2)CC1)c1ccccc1,0,0.057167817,23061 -261146,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)c1,0,0.13370289,18815 -261165,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCCC1,0,0.13242769,18915 -261188,O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccccc1,0,0.19106598,14591 -261226,Fc1ccccc1Cn1nnc2c(-n3ccnc3)ncnc21,0,0.3319527,7644 -261231,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,0,0.07032482,22666 -261259,CCCn1c2c(c(O)c(C(=O)Nc3ccccc3)c1=O)CCCC2,0,0.3215441,8010 -261271,CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N,0,0.22915877,12181 -261273,CCC1Oc2ccccc2N(CC(=O)Nc2ccc(OC)cc2OC)C1=O,0,0.22209053,12587 -261274,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1)N2,0,0.20699511,13550 -261303,CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1,0,0.26100892,10539 -261312,Cn1c(SCC(=O)N2CCCCC2)nc2cccnc21,0,0.11779156,19966 -261320,O=C(Nc1ccc(F)cc1)C1CCN(c2nnnn2-c2ccccc2)CC1,0,0.22484097,12438 -261323,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.26298878,10455 -261326,COC(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.09062972,21665 -261334,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)c1,0,0.1774737,15580 -261341,Cc1cccc(NC2=NCCCS2)c1C,0,0.22635633,12341 -261359,CNC(=O)c1ccc2nc(NC(C)=O)sc2c1,0,0.25641906,10742 -261381,CN(C)CCNc1ncnc2ccccc12,0,0.22907546,12185 -261415,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.18634672,14911 -261425,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.11251936,20342 -261431,CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12,0,0.29253906,9120 -261458,Cc1ccc(C)c(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1,0,0.5985141,2094 -261460,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c(OC)c1,0,0.09945934,21141 -261484,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccnc1,0,0.08739951,21844 -261512,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1OC,0,0.06271877,22904 -261517,c1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.38870102,5913 -261541,COCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1,0,0.16719802,16349 -261556,CC(=O)Nc1cccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1,0,0.23013341,12119 -261557,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C3CC3)n2C)n1,0,0.09151427,21610 -261610,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.117129765,20017 -261619,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)cc1,0,0.160799,16806 -261622,COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1,0,0.26715854,10238 -261643,Cc1ccc(Cn2cccc(NC(=O)c3ccco3)c2=O)cc1,0,0.355977,6839 -261644,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,0,0.24724674,11211 -261658,CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccco2)NC(=O)N1,0,0.34801117,7098 -261665,Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)CO2,0,0.2034574,13790 -261678,Cc1ccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)cc1,0,0.34291035,7271 -261687,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.21550407,13013 -261701,Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N(C)C)c(=O)[nH]c12,0,0.2808574,9646 -261703,O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCCCC1,0,0.20468706,13706 -261717,COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1,0,0.2313199,12047 -261723,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)c1,0,0.07195532,22589 -261740,CCc1cccc2c(=O)c(C(=O)N3CCOCC3)c[nH]c12,0,0.10772383,20641 -261747,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.46984547,4098 -261750,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.0890085,21758 -261812,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1,0,0.07286982,22553 -261818,COCCNC(=O)C1CCCN(c2ncccn2)C1,0,0.13158281,18964 -261824,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1,0,0.2852443,9444 -261825,CC(C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1)S(C)(=O)=O,0,0.12984249,19091 -261832,CCN1C(=O)CC(C(=O)O)SC1=Nc1ccc(OC)cc1,0,0.14348872,18058 -261845,CCOC(=O)Cn1nc(C)c(-c2ccccc2)c1N,0,0.30519712,8586 -261853,Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1,0,0.7520558,694 -261879,CCCC(=O)Nc1nnc(-c2ccco2)s1,0,0.2033334,13802 -261883,Cc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1,0,0.4879936,3775 -261903,O=C(NC1CCCCC1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1,0,0.2178348,12865 -261955,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.16698118,16368 -261986,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.22222364,12580 -261991,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.1560586,17145 -261994,O=C(O)CC(C(=O)O)c1cn(Cc2ccccc2)c2ccccc12,0,0.29708654,8930 -262005,COC(=O)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.14825532,17706 -262006,CN1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2C1=O,0,0.16156028,16746 -262008,CCc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.1367479,18594 -262013,COc1ccc(C)cc1S(=O)(=O)N1CCC(C)CC1,0,0.24803625,11163 -262017,CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,1,0.4977711,3592 -262019,CCCn1c(SCC(=O)NCC2CCCO2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1023684,20950 -262026,CCOc1cc(C)nc(NCCc2ccc(OC)c(OC)c2)n1,0,0.38562497,5981 -262037,Cc1ccc(NC(=O)CCSc2nnc(-c3ccco3)o2)cc1,0,0.05857797,23021 -262079,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1,0,0.06859122,22729 -262113,CCn1c(CNc2cccc(Cl)c2)nnc1SCc1ccccc1,0,0.31112805,8376 -262130,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(F)cc1,0,0.06263668,22905 -262142,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1,0,0.17687604,15638 -262144,Cn1c(C(O)c2ccccc2F)nc(Cl)c1Cl,0,0.4283677,4969 -262148,Cc1ccc2nc(-c3ccccn3)oc2c1,0,0.36410126,6603 -262161,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.19573066,14271 -262182,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.13804005,18491 -262193,Cc1ccc(-c2nnc(N(C)C(=O)c3ccncc3)s2)cn1,0,0.24087891,11566 -262194,CC(=O)NC1C(=O)N=C(SCC(=O)NC(C)c2ccccc2)NC1=O,0,0.08384688,22024 -262235,CCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.108741544,20579 -262250,COC(=O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1,0,0.16260292,16676 -262265,CCOc1ccccc1C(=O)Nc1nncs1,0,0.17728397,15595 -262274,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.11291389,20317 -262301,COC(=O)c1cccc(COC(=O)CNC(=O)c2ccco2)c1,0,0.13131703,18983 -262304,CCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.13233526,18919 -262321,CN(C)CCNC(=O)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.14219631,18170 -262322,CCc1ccccc1NC(=O)C(C#N)Cc1cccnc1,0,0.21671918,12940 -262334,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.15125558,17480 -262350,COc1ccccc1NC(=O)CSc1nnc(C)n1CCc1ccccc1,0,0.13119529,18992 -262380,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1,0,0.10953511,20528 -262405,CCCc1ccccc1OCCNC(C)=O,0,0.17198105,15979 -262406,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C,0,0.20806742,13483 -262461,CC(C)C(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.08670707,21877 -262462,c1ccc2oc(CCc3nc4ccccc4o3)nc2c1,0,0.64066887,1633 -262477,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccs4)C3)n2)cc1,0,0.26097283,10543 -262483,COc1ccc(OC)c(S(=O)(=O)n2cccn2)c1,0,0.19497176,14322 -262502,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1)NC1CCCC1,0,0.08805199,21812 -262510,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1,0,0.16303533,16642 -262524,COc1ccc(OC)c(C(=O)c2oc3ccccc3c2NC(C)=O)c1,0,0.48494512,3823 -262531,COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)C(C)C,0,0.1957621,14267 -262532,COc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.21272095,13191 -262534,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1,0,0.20106691,13949 -262539,CC(C)OC(=O)C1C(=O)NC2(C)CC1c1ccccc1O2,0,0.21840206,12833 -262541,COC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.13324189,18859 -262573,COc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.1537856,17299 -262590,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccccc3)CC2)n1,0,0.20916097,13412 -262594,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc1,0,0.30788746,8471 -262619,Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C#N)c2C)c1C,0,0.8915925,131 -262648,CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.17870104,15500 -262681,COC(=O)NCC(C)OC(=O)Nc1cccc(Cl)c1,0,0.19544138,14291 -262687,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2C)n1,0,0.11915038,19855 -262698,CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N,0,0.14214516,18174 -262724,CCCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.51005244,3373 -262725,c1ccc(Cn2nnc3c(NCC4CCCO4)ncnc32)cc1,0,0.27558944,9881 -262752,COc1cccc(OCc2nnc(SC)n2C)c1,0,0.14932579,17633 -262796,CC(=O)Nc1cccc(NC(=O)CSc2nnnn2C(C)C)c1,0,0.08259959,22091 -262814,C1=CC2c3ccccc3NC(c3ccncc3)C2C1,0,0.3258369,7851 -262817,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccs5)CC4)nc32)cc1,0,0.22548138,12400 -262825,CC(=O)Oc1ccc2oc3c(c2c1)C(=O)CCC3,0,0.3211951,8031 -262830,CN(C)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21517178,13035 -262899,COC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1,0,0.08860906,21786 -262911,COc1ccccc1N=C1SCCCN1C,0,0.33278903,7614 -262913,COc1cc(CNC2CCCC2)cc(OC)c1OC,0,0.30356786,8651 -262915,CCOC(=O)Cn1ncc(-c2ccccc2)c1N,0,0.33294007,7610 -262946,COc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1cccnc1,0,0.18494008,15017 -262979,COc1ccc(-c2nnc(SC)n2C)cc1,0,0.18930364,14710 -262986,O=C(NCCc1ccccc1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.3194975,8090 -263001,COC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O,0,0.19771236,14158 -263016,CS(=O)(=O)N(CC(=O)N1CCCCC1)C1CCCCC1,0,0.09188742,21586 -263082,COc1cccc(Nc2cc(C)nc3ccccc23)c1,0,0.6880931,1205 -263101,COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1,0,0.47647947,3975 -263106,O=C(O)c1cccc(S(=O)(=O)NCc2cccs2)c1,0,0.08819954,21809 -263114,CCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.40590417,5472 -263131,CNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1,0,0.17687732,15637 -263134,CC1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.042589776,23322 -263135,CC(C)Nc1nc(NC(C)C)nc(C(N)=O)n1,0,0.14005896,18339 -263150,CCOC(=O)c1[nH]c(C)c(/C=N/O)c1C,0,0.40848795,5412 -263163,Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.19120592,14586 -263185,CC(C)CNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.15300557,17358 -263196,CN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1,0,0.2642224,10395 -263255,Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C)cc3)CC2)cc1,0,0.41754675,5199 -263289,Clc1ccccc1Cn1nnc2c(N3CCCC3)ncnc21,0,0.44337872,4649 -263306,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,0,0.23386635,11907 -263317,O=S(=O)(c1ccc(-c2nnc(SCc3ccccc3)o2)cc1)N1CCCC1,0,0.2263381,12342 -263331,O=C(c1ccc(Cl)cc1)N1CCSCC1,0,0.21997131,12712 -263344,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(CC)s1,0,0.097848415,21255 -263361,O=C(Cn1c(=O)oc2ccccc21)N1CCCCC1,0,0.09982189,21110 -263375,CC(C)COc1ccc(C2NC(=O)NC2=O)cc1,0,0.23918019,11647 -263384,CN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1,0,0.22459945,12452 -263396,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.24367024,11396 -263420,CN(C)c1ncc(C(=O)O)cn1,0,0.11581786,20109 -263446,CCOC(=O)c1c(NC(=O)CC)sc(C(C)=O)c1C,0,0.21996768,12714 -263456,Cc1ccc(OCCn2c(CCCO)nc3ccccc32)cc1,0,0.44947425,4538 -263462,CCCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.0827322,22084 -263476,CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23273766,11964 -263482,COc1cccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccoc2C)c1,0,0.13971691,18362 -263484,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1,0,0.15894215,16931 -263486,CCOc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.13649404,18609 -263502,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1ccco1,0,0.47679082,3966 -263506,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1,0,0.12628102,19356 -263507,CN(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O,0,0.24020907,11599 -263508,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)c(C)c1,0,0.21407947,13104 -263514,Fc1ccc2c(c1)nnn2C1CCN(Cc2ccccc2)CC1,0,0.2854354,9429 -263521,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCc2ccccc21,0,0.31321043,8286 -263529,COCCSc1nnc(NC(=O)C2CCCCC2)s1,0,0.14578876,17881 -263552,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1,0,0.4557587,4385 -263633,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)cc1OC,0,0.32973567,7718 -263672,Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1,0,0.084071234,22006 -263680,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCC1,0,0.672739,1342 -263684,CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.07290735,22548 -263708,CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1,0,0.2982899,8881 -263709,CCCCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.1405818,18301 -263729,O=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.15761377,17037 -263733,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1,0,0.4076564,5425 -263746,Cn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1,0,0.27577278,9867 -263759,Cc1c(C(=O)Nc2ccncc2)oc2ccccc12,0,0.29126364,9178 -263763,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.13781065,18509 -263769,COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19877411,14091 -263770,Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2,0,0.5894745,2179 -263773,COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,0,0.20935486,13397 -263788,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.15370397,17304 -263806,Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.109763764,20510 -263820,O=C(OC(C(=O)NCc1cccs1)c1ccc(F)cc1)c1ccco1,0,0.30934218,8424 -263830,CCOCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.15272957,17384 -263853,CCn1c(C)nc2c(=O)oc3ccccc3c21,0,0.34121743,7327 -263860,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,0,0.54242533,2900 -263867,CCOC(=O)CC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.15311813,17349 -263878,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21,0,0.18167134,15273 -263912,CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2,0,0.4850279,3821 -263921,CCOC(=O)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21458039,13071 -263934,CC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC(C)O1,0,0.19639723,14231 -263954,CCC(c1nnnn1Cc1ccco1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.23996268,11613 -263956,CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N,0,0.42556268,5012 -263957,CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.24500865,11320 -263968,Cc1cnn(Cc2ccccc2)c1N,0,0.41671044,5217 -263971,CCOCc1nnc(NC(=O)COC)s1,0,0.10751908,20654 -263997,COCCCNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.11741612,20001 -263998,CCOC(=O)c1[nH]cnc1C(=O)O,0,0.13345353,18838 -264048,COc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1,1,0.72578347,890 -264061,CCc1nc(SC)[nH]c(=O)c1C,0,0.16829945,16249 -264076,CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.17626037,15685 -264083,CCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1,0,0.30611727,8553 -264089,O=c1c2cnn(-c3ccccc3Cl)c2ncn1Cc1cccnc1,0,0.39014688,5874 -264121,COc1ccc2c(c1)C(=O)OC2CC(=O)O,0,0.17069916,16071 -264135,CCc1ccccc1NC1=NCC(=O)N1C1CCCCC1,0,0.20591621,13629 -264136,O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1,0,0.22467186,12447 -264148,Cc1ccccc1NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1,0,0.09053851,21672 -264150,Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1,0,0.41532493,5255 -264152,COc1ccccc1Nc1nc(N)nc(CSc2nccc(C)n2)n1,0,0.4364281,4794 -264156,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1OC,0,0.0467936,23264 -264199,O=C(Cc1cccs1)Nc1ccc(C(=O)O)cc1,0,0.0982472,21226 -264202,COCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.13899894,18411 -264206,CCOC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1,0,0.14839223,17700 -264242,O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.22178139,12607 -264244,N#CCCN1CCN(CCC#N)CC1,0,0.18299113,15183 -264282,CCCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N,0,0.2919477,9145 -264307,CCCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.30778962,8476 -264318,Cc1ccc(OCc2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.6093521,1975 -264321,Cc1nnc(SCC(=O)N(C(C)C)C(C)C)nc1C,0,0.112969436,20312 -264323,COCCN(C(C)=O)c1nnc(-c2ccccn2)s1,0,0.094115354,21471 -264326,O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.162008,16723 -264329,COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1,0,0.58751947,2211 -264360,COc1cc2nc(CC(C)C)n(NC(=O)c3ccccc3)c(=O)c2cc1OC,0,0.29834592,8876 -264386,CN1C(=O)c2cccc(N(C)C)c2C1=O,0,0.286864,9371 -264388,Cc1ccc2[nH]c(=O)c(-c3nc4cc(C)ccn4c3NCc3ccco3)cc2c1,0,0.6609662,1452 -264389,CC(C)c1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.32977784,7716 -264456,CCOc1ccc2nc(SCC#N)c(C#N)cc2c1,0,0.7198575,932 -264469,CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.088721916,21780 -264473,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.2653827,10325 -264477,CCN(CC)C(=O)N1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.11406053,20222 -264482,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1,0,0.18438143,15066 -264509,O=C(Nc1nnc(C2CCCC2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23738901,11732 -264518,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl,0,0.16444749,16540 -264527,COCCn1c(SCC#N)nnc1-c1ccccc1,0,0.1691064,16186 -264532,COc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.15819727,16996 -264558,CCNc1nc(NC(C)C)nc(N(C#N)CC)n1,0,0.31219685,8335 -264569,Nc1nc2n(n1)C(c1cccs1)CC(c1ccccc1)N2,0,0.10479667,20803 -264574,CCCc1c(O)nc(SCCN(CCC)CCC)[nH]c1=O,0,0.12173369,19686 -264590,O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1,0,0.78488666,520 -264593,C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12,0,0.18490171,15019 -264602,COc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC,0,0.28548843,9423 -264610,O=C(C1CCCCC1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.1349873,18716 -264631,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1,0,0.14405073,18014 -264634,CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.13243236,18914 -264650,Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.13677911,18593 -264670,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12,0,0.43829617,4746 -264684,O=C(N1CCOCC1)N1CCC(n2nnc3ccccc32)CC1,0,0.0610228,22958 -264742,O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.21209744,13230 -264761,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccncc2)c1,0,0.096665606,21336 -264765,Cc1cccc2c1nc(-c1ccccc1)n1cnnc21,0,0.5810885,2311 -264783,CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1,0,0.23811737,11696 -264784,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,0,0.11454852,20193 -264788,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(Cl)cc1,0,0.11374458,20249 -264789,CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21,0,0.5139452,3322 -264800,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1OC,0,0.05992789,22992 -264806,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2ccc(O)cc12,0,0.5672399,2512 -264823,CCOC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.17928034,15451 -264834,CCCCN1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,0,0.1388645,18418 -264841,Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCCCC3)C2)c1C,0,0.0974863,21277 -264847,CCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.12466645,19454 -264858,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1OC,0,0.17837626,15528 -264873,CCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.1157465,20113 -264881,COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.15171213,17443 -264896,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccccc2)CC1,0,0.3733842,6340 -264918,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.07926047,22271 -264922,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1F,0,0.23813094,11695 -264928,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)N1CCCCC1,0,0.07349321,22532 -264941,O=C(O)CSCCn1cccn1,0,0.20644373,13593 -264958,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.14393744,18025 -264974,Cc1ccccc1OCC(=O)NCCN(C)C,0,0.10125275,21020 -264975,CCc1ccccc1NC(=O)N1C2CCCC1CC(NC(C)=O)C2,0,0.15362345,17308 -265005,Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1C,0,0.2885312,9290 -265014,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1OC,0,0.14533341,17927 -265033,C=C(C)CSc1nc(N)c2c(C)c(C)sc2n1,0,0.45138973,4488 -265068,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.28532866,9437 -265070,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCOCC1,0,0.11807626,19943 -265088,CC1CCCN(C(=O)Nc2cccc(NC(=O)N3CCCC(C)C3C)c2)C1C,0,0.21249501,13198 -265094,COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.16500644,16491 -265108,COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C,0,0.6774685,1298 -265131,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl,0,0.23854998,11671 -265133,CCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCC,0,0.1258019,19383 -265142,CC(C)(C#N)Nn1cnnc1,0,0.25943473,10608 -265145,CSc1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.11639851,20063 -265165,COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0,0.4378539,4759 -265227,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1C,0,0.30960336,8418 -265231,O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.16670902,16386 -265243,O=C(O)CCn1cnc2ccccc2c1=O,0,0.118985616,19873 -265246,CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1,0,0.7592129,653 -265254,CCOC(=O)C1(c2ccccc2)CCN(Cc2cccc(C(=O)O)c2)CC1,0,0.19327067,14442 -265256,CCN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.6340617,1690 -265292,O=S(=O)(O)c1nc2ccccc2n1CCOc1ccccc1,0,0.29221195,9136 -265300,CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.46222195,4264 -265302,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.22717565,12294 -265307,O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1,0,0.29419398,9045 -265318,CCn1nnnc1SCC(=O)Nc1cccc(C)n1,0,0.12595883,19374 -265319,Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.51673514,3276 -265330,CCCCCOc1ccc(CN2CCOCC2)cc1Cl,0,0.34674197,7141 -265335,O=C(c1ccc(F)cc1)N1CCN(C2CC3CCC2C3)CC1,0,0.26373422,10415 -265340,Cc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.06930474,22702 -265373,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCO2,0,0.15497789,17219 -265390,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13203047,18933 -265391,COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cc(C)cc(C)c1,0,0.14725268,17769 -265423,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1,0,0.46039495,4295 -265428,CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.39744005,5692 -265438,COCC(=O)NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1,0,0.09332759,21519 -265440,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.11293761,20315 -265447,COc1ccc(NC(=O)c2sc(SC)nc2N)cc1,0,0.35521162,6857 -265455,CCc1c(C)nc2c(C#N)c(C)[nH]n2c1=O,0,0.34648633,7152 -265487,COC(=O)c1cc(=O)nc2sc3ccccc3n12,0,0.39523432,5748 -265496,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1,0,0.17239958,15961 -265512,CC(=O)NC1CCN(C(=O)N2CCCC2)CC1,0,0.06292863,22898 -265534,CCOc1ccccc1NC(=O)N1CCC(n2nnc3cc(C)ccc32)CC1,0,0.18730067,14843 -265536,CN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1,0,0.28018796,9667 -265545,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1,0,0.24809216,11161 -265563,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1,0,0.17070289,16070 -265565,CCCCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.10032217,21075 -265571,O=C(CSCC(=O)Nc1nccs1)Nc1ccccc1,0,0.14408621,18011 -265576,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C,0,0.82343304,349 -265577,Cc1c(Cl)cccc1-n1nnnc1-c1cccs1,0,0.41973108,5147 -265583,CCn1nc(C)c(Oc2ccccc2O)c1C,0,0.39877474,5650 -265588,CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccc2c(c1)OCO2,0,0.31431243,8249 -265597,COCc1[nH]nc2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2,0,0.13445133,18752 -265608,CC(C)c1ccc(-c2nnn(CCC(=O)O)n2)cc1,0,0.17005207,16120 -265611,Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1,0,0.08273057,22085 -265647,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC,0,0.12549075,19399 -265659,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1,0,0.12697029,19312 -265664,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)c1OC,0,0.20317917,13812 -265670,COc1ccc(OC)c(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c1,0,0.14310156,18089 -265691,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ncccn3)CC2)cc1,0,0.33150735,7659 -265696,Nc1nnnn1/N=C/C(Br)=C/c1ccccc1,1,0.6197695,1846 -265699,O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.3667979,6519 -265701,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2o1,0,0.75330806,685 -265721,COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1,0,0.3335466,7581 -265775,COCCNC(C)C(=O)Nc1ccc(Br)cc1,0,0.14145285,18231 -265777,Cn1c(=N)n(CC(=O)O)c2ccccc21,0,0.15354015,17314 -265801,COCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.11144721,20410 -265803,O=C(O)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.1285642,19200 -265809,CCCc1cc(N2CCCC(C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1,0,0.31250685,8320 -265810,COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1,0,0.64600253,1584 -265819,CC(C)Cn1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21,0,0.23794524,11706 -265824,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)cc1C,0,0.4272856,4981 -265840,CCOC(=O)CSc1nc2ccccc2n1CC(=O)NC(C)(C)C,0,0.13064681,19027 -265848,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16192624,16726 -265897,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.1732761,15893 -265915,CCN(CC)C(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.04808925,23247 -265918,COc1ccc(CCn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1OC,0,0.12991944,19085 -265925,CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.17883877,15490 -265934,CC(C)N(C=O)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.277237,9790 -265939,C=CCNc1nc(-c2ccc(OC)cc2OC)cs1,0,0.3508731,7003 -265978,C=CCN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21,0,0.17804784,15538 -265988,O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O,0,0.1470906,17785 -266005,CN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccccc2O)CC1,0,0.18711926,14855 -266031,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.10352082,20887 -266034,C=CCn1c(SCCC#N)nnc1-c1ccncc1,0,0.078011684,22338 -266038,Cc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.21940978,12753 -266044,O=C(c1ccccc1)c1cc2ccccc2o1,0,0.37550637,6278 -266053,O=C(O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.19807205,14138 -266055,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4cccnc4)c3nc12,1,0.95288175,15 -266062,Cc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1,0,0.5169756,3269 -266088,COc1ccc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2c1,0,0.22358827,12504 -266096,Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.22598767,12369 -266115,CCN(CC)CCOC(=O)c1cccc(Cl)c1,0,0.26062602,10556 -266122,Nc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O,0,0.22659445,12324 -266137,Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1C,0,0.28938064,9253 -266142,CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.18958002,14688 -266171,COc1cc(CO)cc(Br)c1OCC(=O)N1CCCCC1,0,0.19578838,14264 -266174,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.22073811,12661 -266188,CCc1ccccc1N=C1SCC(=O)N1C,0,0.22640693,12337 -266189,CC(=O)Nc1ccc(C(=O)CSc2nnnn2C(C)C)cc1,0,0.18901534,14727 -266215,CC(=O)OC1C(OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O,0,0.14500599,17948 -266228,COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.34743,7116 -266240,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.16481923,16503 -266260,COc1ccccc1NC(=O)N1CCCC1C(=O)NC1CCCCC1,0,0.13532704,18692 -266301,CCn1nnc(-c2ccccc2NC(=O)C(F)(F)F)n1,0,0.18467066,15037 -266306,CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCC(C)CC1,0,0.03792886,23370 -266316,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.17315266,15905 -266329,COc1ccccc1-c1nc(-c2ccncc2)no1,0,0.20873311,13440 -266331,CCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O,0,0.20457585,13714 -266336,CCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12,0,0.042862866,23317 -266368,Cc1cc2n(n1)C(c1sccc1C)Nc1c(C)cccc1-2,0,0.53199226,3037 -266418,CCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.32875964,7756 -266437,COc1cccc(CNn2cnnc2)c1OCc1ccc(F)cc1,0,0.34038138,7360 -266443,CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17601773,15704 -266445,CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2,0,0.48819116,3767 -266481,COc1ccccc1OC1=NS(=O)(=O)c2ccccc21,0,0.262551,10476 -266486,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(C)o2)c1,0,0.17058675,16084 -266489,Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1,0,0.12515432,19427 -266510,COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3,0,0.47670686,3973 -266521,C/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.50858355,3394 -266558,COC(=O)C1CCN(C(=O)N2CCOCC2)CC1,0,0.060173843,22981 -266559,CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC)cc2)cc1,0,0.2919051,9148 -266589,COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC,0,0.58166623,2300 -266617,Cn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.6757844,1317 -266648,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.20938732,13395 -266668,COc1cccc(-c2nnn(CC(=O)Nc3ccc(C)cc3C)n2)c1OC,0,0.28208008,9584 -266674,CCCCOc1cccc(C(=O)O)c1,0,0.15375617,17301 -266684,COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc2c1=O,0,0.18218185,15234 -266698,O=C(Nc1ccccc1Cl)c1cccs1,0,0.27296737,10004 -266708,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(F)cc1,0,0.2186242,12818 -266726,COc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.17067233,16074 -266747,CCOC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.089841574,21711 -266750,Cc1cc2ccccc2nc1SCC(=O)N1CCCC1,0,0.21368124,13130 -266752,O=C(NCc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.2659755,10296 -266761,O=C1CCCC2=C1C(c1ccccc1O)C1=C(CCCC1=O)O2,0,0.5118129,3349 -266788,CCOC(=O)N1CCN(Cc2ccccn2)CC1,0,0.14262146,18128 -266800,CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)CC1,1,0.24866812,11130 -266801,CCCCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.6149381,1904 -266806,COC(=O)c1cc(NC(=O)CN2C(=O)CSC2=O)ccc1Cl,0,0.16344775,16610 -266811,CC(C)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.14218663,18171 -266823,CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C,0,0.14710732,17782 -266826,Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1,0,0.2015504,13924 -266830,COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.14722222,17774 -266839,O=C(NCCCCNC(=O)c1ccco1)c1ccco1,0,0.17556502,15728 -266867,O=C(NCc1ccccn1)c1cn(Cc2ccccc2)nn1,0,0.10986816,20504 -266878,N=c1n(CCO)c2ccccc2n1CCOc1ccccc1,0,0.40667823,5446 -266881,CCOc1cc(CNCC2CCCO2)cc(Br)c1OCC(N)=O,0,0.19694395,14199 -266888,CCOC(=O)N1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CC4)CC1,0,0.18533231,14987 -266889,Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2cc1C,0,0.44070968,4702 -266924,CN1C(=O)N(C)C2C1NC(=O)N2C,0,0.12018241,19790 -266942,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1)Nc1ccccn1,0,0.084145986,22002 -267020,CCOc1ccc(C(=O)NC2CCN(S(=O)(=O)CC)CC2)cc1,0,0.15590465,17156 -267038,CN(C)c1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1,0,0.21414763,13098 -267041,COCCn1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O,0,0.1352535,18698 -267056,CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1,0,0.28291965,9548 -267070,COC(=O)N(C)c1nc2ccccc2s1,0,0.15839183,16981 -267120,COc1ccc(C(C(=O)NC2CCCC2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.17034668,16100 -267132,OCCNc1ccc(Cl)cc1,0,0.27212793,10041 -267144,Cn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,0,0.13859458,18445 -267146,Cc1nc(NCCN2CCOCC2)c2nnn(Cc3c(F)cccc3Cl)c2n1,0,0.43797582,4754 -267170,O=C1Nc2ccccc2C12OCCCO2,0,0.20241632,13869 -267179,CCCCOC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O,0,0.07344068,22534 -267204,CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.1661705,16416 -267242,Cc1cc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C,0,0.57508826,2392 -267260,CCC(=O)N1CC2(C)CN(C(=O)CC)CC(C)(C1)C2,0,0.06951642,22693 -267293,CN(C)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)nc(N(C)C)n1,0,0.3288653,7751 -267305,CCCCOc1ccc(NC(=O)CN2CCN(C(=O)OCC)CC2)cc1,0,0.17160703,16003 -267306,Cc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12,0,0.2487077,11126 -267318,COCc1nnc(NC(=O)CCCOc2ccccc2OC)s1,0,0.13637404,18617 -267334,N#CCC(=O)N1CCCCCC1,0,0.12513383,19429 -267361,COc1ccc(OC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.21798399,12854 -267370,COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21,1,0.92934805,53 -267382,CCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.2807669,9650 -267386,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1,0,0.2383259,11684 -267387,COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.10814632,20613 -267391,COc1ccccc1NC(=O)C(Cc1ccc(Cl)cc1)c1nn[nH]n1,0,0.23333381,11930 -267405,COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.24248417,11457 -267412,CCC(C)C(=O)Nc1nnc(-c2cccs2)s1,0,0.23979186,11622 -267427,CCN(CC)C(=O)c1nc[nH]c1C(=O)N(CC)CC,0,0.22124326,12633 -267465,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.08212544,22118 -267479,C[C@H](NC(=O)c1ncn(C)c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1,0,0.2901877,9219 -267481,C[C@@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.3845457,6010 -267483,O=C(NCc1ccccc1)c1ncn(Cc2ccccc2)c1C(=O)NCc1ccccc1,0,0.30767462,8482 -267559,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1ccccc1Cl,0,0.030691044,23400 -267560,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,1,0.046831757,23261 -267564,CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C(=O)OCc1ccccc1)c1ccccc1,0,0.17723511,15600 -267566,O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11118185,20426 -267578,COc1ccccc1-c1csc2ncnc(Sc3nnnn3C)c12,0,0.7381813,787 -267581,Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(F)(F)F)cc3)c12,1,0.8692088,181 -267627,CC(=O)Nc1nc2cc(N)ccc2s1,0,0.30423874,8625 -267651,CC(=O)Nc1nonc1NC(C)=O,0,0.15126695,17477 -267686,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N,0,0.77310956,574 -267693,CC(C)(C)NS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.14568132,17892 -267712,COc1cccc(C#Cc2c(CO)[nH]c3ccccc23)c1,0,0.7184037,950 -267737,CN(C)c1ccc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc1,1,0.7144204,983 -267766,O=C1c2ccccc2CCc2ccc(Br)cc21,0,0.6895528,1192 -267818,COCc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1,0,0.88525873,149 -267819,Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccc(Br)cc3c2n1,0,0.8147841,388 -267850,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cccc5[nH]ccc45)cc23)c1,0,0.82332224,352 -267856,COc1ccccc1-c1sc2ccccc2c1-c1ccccc1OC,0,0.90369534,99 -267859,COc1ccc2sc(-c3ccccc3OC)c(C#CCCO)c2c1,0,0.7648389,619 -267863,COCc1ccc(-c2c(-c3cccc(OC)c3)sc3ccc(OC)cc23)cc1,0,0.8766927,165 -267872,NC(=O)c1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1,0,0.87841743,160 -267881,COc1cc2cc(CCOC(=O)c3ccc(F)cc3)oc(=O)c2cc1OC,0,0.54584897,2843 -267890,COCc1ccc(-c2c(-c3ccsc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,1,0.8427435,282 -267915,COc1cccc(-c2ncc3ccccc3c2COC(=O)CCC(=O)O)c1,0,0.331638,7652 -267941,O=C1c2ccccc2C(=O)N1CCC#Cc1ccc2cc(CCCO)oc(=O)c2c1,0,0.24142814,11524 -267942,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCCO)c1,0,0.66791475,1386 -267945,COc1cc2c(C#CCCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,1,0.53649485,2970 -267946,COc1ccc(-c2cc3ccccc3c(=O)n2CCO)cc1,0,0.58463454,2247 -267973,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc(OC)nc4)ccc3n2C)c1,0,0.7451839,734 -268011,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.4789221,3922 -268022,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.6239501,1794 -268079,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C,0,0.23297174,11954 -268083,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.09721951,21297 -268094,Nc1nc2ccccc2s1,0,0.17669645,15651 -268103,CC(=O)Nc1cccc(C)c1,0,0.1828194,15188 -268105,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C,0,0.2641382,10399 -268106,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.13404274,18782 -268115,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.11314248,20303 -268133,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.48918533,3752 -268144,COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1,0,0.07925645,22272 -268149,CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.24341835,11414 -268150,C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.43230265,4882 -268151,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.19528249,14300 -268176,CCCNC(=O)C(Cc1cccc(C#N)c1)NC(=O)c1ccc(C#N)cc1,0,0.15469638,17240 -268183,CCCNC(=O)C(Cc1ccccc1F)NC(=O)c1ccccn1,0,0.20741956,13525 -268191,CCCNC(=O)C(Cc1ccccc1C)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.21629739,12965 -268202,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.17130801,16021 -268208,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.18440214,15063 -268217,Cc1c(C(C)CCCO)oc(=O)c2c1Oc1c(C)c(C(C)C[C@@H](C)O)oc(=O)c1C2,0,0.45947614,4317 -268229,O=C(O)c1c(Cl)cccc1Cl,0,0.20700349,13549 -268230,Cc1c(N)cccc1[N+](=O)[O-],0,0.24422403,11366 -268238,O=C(O)c1ccc([N+](=O)[O-])cc1,0,0.1568882,17085 -268273,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.12764223,19261 -268280,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.13822053,18471 -268284,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.08422576,21998 -268311,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.16457048,16528 -268317,CCC(CO)Oc1cc(NC(=O)c2ccc(Cl)cc2)c2ncn(C(C)C)c2c1,0,0.65314513,1527 -268318,CCC(CO)Oc1cc(NC(=O)c2cccc(Cl)c2)c2ncn(C(C)C)c2c1,0,0.65119135,1542 -268331,CCC(CO)Oc1cc(NC(=O)c2ccc(N)cc2)c2ncn(C(C)C)c2c1,0,0.58070284,2319 -268333,CCC(CO)Oc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c2ncn(C(C)C)c2c1,0,0.44781622,4577 -268335,CCC(CO)Oc1cc(NC(=O)Cc2ccccc2)c2ncn(C(C)C)c2c1,0,0.46971804,4103 -268338,CCC(CO)Oc1cc(NCc2ccc(O)cc2)c2ncn(C(C)C)c2c1,0,0.745744,730 -268342,CCC(CO)Oc1cc(NCc2cc(C)cc(C)c2)c2ncn(C(C)C)c2c1,0,0.69386685,1163 -268344,CC(C)(C)C(=O)COC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.25231856,10941 -268382,C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.36206716,6668 -268406,CSc1nc(-c2ccccc2)nc(C(C)C)n1,0,0.42003143,5139 -268440,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,1,0.80561554,428 -268454,CCN(CC)C(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.15524198,17201 -268513,COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3sc3ccccc34)C2)cc1OC,0,0.882856,151 -268520,COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3F)C2)cc1OC,0,0.56017894,2628 -268544,O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.8073718,419 -268549,COc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cn1,0,0.6813069,1261 -268552,CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)c1,0,0.61377287,1920 -268554,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.6403611,1638 -268565,COc1ccccc1C1=CC(=O)CC(C)(C)C1=O,0,0.37402037,6322 -268595,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.2651332,10347 -268610,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.18479252,15028 -268615,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.10318647,20908 -268620,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.19075277,14608 -268638,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.20212314,13891 -268657,Cc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1,0,0.29505682,9011 -268660,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CNC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.2561852,10752 -268679,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,0,0.39255747,5805 -268682,CC(=O)c1ccc(Cl)c(Cl)c1Cl,0,0.2949466,9016 -268688,CC(=O)c1nccs1,0,0.16730222,16339 -268716,CC(C)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.5220606,3189 -268734,OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.52624094,3114 -268754,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,0,0.5843367,2254 -268785,CCOC(=O)c1cccc(C2=CC(=O)CC(C)(C)C2)c1,0,0.15885198,16938 -268810,COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(F)c1F,0,0.5894878,2178 -268811,COc1c(F)cccc1C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1,0,0.599326,2086 -268831,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccc(C(F)(F)F)cc3)C2)cc1,0,0.8316824,312 -268839,COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3OC)C2)cc1,1,0.7073891,1046 -268847,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.56081104,2615 -268850,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.589216,2185 -268852,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.54150057,2910 -268855,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1,0,0.32547,7869 -268879,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)cc1,0,0.66306704,1434 -268880,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(OC)c1,0,0.54013264,2930 -268883,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1,1,0.4095284,5386 -268886,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.55502886,2709 -268891,O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.6498285,1552 -268894,CC(C)(C)CNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.26911703,10162 -269016,CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O,0,0.5408,2921 -269034,CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.28705165,9361 -269049,O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.30184266,8729 -269050,C[C@@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.33451518,7550 -269056,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,0,0.19390014,14395 -269139,COC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.22343907,12515 -269175,O=C(Nc1ccc(F)cc1F)c1cccnc1,0,0.17685336,15639 -269177,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.1447467,17967 -269182,CCS(=O)(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.22110939,12639 -269194,CCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCC)cc2C1=O,0,0.13270438,18905 -269210,COc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.18549272,14972 -269211,CCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.12061959,19755 -269246,COc1cc(OC)cc(OCC(O)Cn2ccnc2C)c1,0,0.19974688,14034 -269260,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21,0,0.13225782,18922 -269270,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.065471716,22830 -269273,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10442576,20830 -269275,COc1ccc(OC)c(NC(=O)CN2CCC(C(=O)c3ccc(C)cc3)CC2)c1,1,0.1662359,16412 -269310,Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1,0,0.2640624,10404 -269315,COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1,0,0.4627794,4254 -269333,COc1ccc(NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.20488171,13695 -269334,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.13706566,18572 -269337,O=C(CSc1nnc(-c2ccoc2)o1)N1CCOCC1,0,0.05288988,23162 -269338,Cc1sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c2c1C,0,0.1670785,16359 -269339,CN(C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)c1ccccc1,0,0.18628776,14916 -269342,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cc(C)ccc2C)c1,0,0.17382698,15855 -269351,CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2197098,12732 -269354,COc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1OC,0,0.1668919,16371 -269384,CC(C)CC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.18242294,15217 -269402,C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F,0,0.58224785,2291 -269413,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccccc3)CC2)c1,0,0.15793169,17012 -269434,Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,0,0.6502248,1551 -269438,CCOC(=O)c1c(NC(C)=O)no[n+]1[O-],0,0.14493807,17951 -269444,COc1cc2cc(CCO)oc(=O)c2cc1OC,0,0.44175586,4679 -269478,COc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC,0,0.6066426,2006 -269491,COc1cc(OC)cc(-c2cc3cc(F)ccc3cn2)c1,0,0.62225056,1814 -269513,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccco1,0,0.68599725,1224 -269521,COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1,0,0.6798468,1274 -269522,CC[C@](C)(O)c1cc2ccccc2c(=O)o1,0,0.30246907,8710 -269549,COc1ccc(C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)cc1,0,0.12965827,19106 -269582,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.18938346,14703 -269585,CC(C)CC1NC(=O)N(CC(=O)N(C)C2CCCCC2)C1=O,0,0.14305362,18090 -269604,O=C(COC(=O)COc1ccc(Cl)cc1)NCCCc1ccccc1,0,0.07795184,22341 -269619,COc1cccc(OC)c1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.5316654,3045 -269622,O=C(COC(=O)c1ccccc1Cl)NCc1ccco1,0,0.12825471,19224 -269632,CC(=NNC(=O)c1cc(C)oc1C)c1ccc(Br)s1,0,0.32592836,7849 -269633,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.059249267,23003 -269648,O=C(CCC1CCCC1)NNC(=O)COc1ccc(Br)cc1,0,0.18523423,14997 -269661,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]n1,0,0.23158349,12029 -269664,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.18440768,15061 -269683,COc1cccc(/C=C/C(=O)OCC(=O)c2ccccc2)c1OC,0,0.28628328,9392 -269686,COc1ccc(OC)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1,0,0.20241064,13871 -269687,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.15342543,17320 -269688,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1,0,0.24691571,11232 -269690,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCCc1ccccc1,0,0.13755436,18526 -269697,COc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.23209506,11998 -269703,Cc1ccccc1OCC(=O)OCC(=O)NCC1CCCCC1,0,0.07923399,22274 -269731,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1,0,0.32941815,7732 -269752,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.3416795,7310 -269754,Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)no1,0,0.13760804,18521 -269757,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCCCC1,0,0.124585904,19458 -269760,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.13191625,18942 -269763,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05149619,23195 -269771,CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])s2)NC(=O)NC1C,0,0.2900458,9223 -269773,CCN(CCS(=O)(=O)c1ccc(Br)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.33628014,7487 -269789,O=C(OCC(=O)c1ccc(Br)s1)c1ccc(O)cc1,0,0.3021298,8719 -269808,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1,0,0.058888413,23014 -269812,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCCc1ccc(F)cc1,0,0.10654956,20705 -269826,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1,0,0.22731788,12284 -269827,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.18039173,15371 -269835,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1c[nH]c2ccccc12,0,0.106130496,20726 -269837,N#Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.057120096,23064 -269842,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c(C)c1,0,0.12455296,19461 -269848,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCCCC1,1,0.11397216,20230 -269874,COc1cc(C(=O)N[C@H](C(=O)NC2CCCc3ccccc32)C(C)C)cc(OC)c1OC,0,0.24884285,11111 -269875,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1,0,0.25514367,10811 -269880,CCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1,0,0.22351916,12508 -269886,Cc1noc(C)c1C(=O)OCC(=O)N1CCc2ccccc21,0,0.21040677,13332 -269891,COc1ccc(NS(=O)(=O)c2ccc(O)c(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1,0,0.49425676,3652 -269896,CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.10923592,20542 -269907,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1ccc(F)cc1,0,0.24512154,11314 -269919,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1cc(OC)ccc1OC,1,0.5087353,3390 -269921,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.21270745,13192 -269947,O=C(COC(=O)c1cccnc1Cl)NC1CCCc2ccccc21,0,0.17054182,16089 -269949,COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCN3CCOCC3)o2)cc1,0,0.44439963,4635 -269977,CC(=O)c1cccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.09076018,21660 -269979,Cc1nc(NC(=O)COC(=O)C2CC2C)c(Cl)cc1Cl,0,0.11433455,20205 -269981,COc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1Cl,0,0.25549927,10789 -269989,Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.24060339,11578 -269996,CN(Cc1cccc(F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.16659886,16393 -270035,O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCc2ccccc2C1,0,0.13022855,19062 -270047,O=[N+]([O-])c1ccc(NS(=O)(=O)N2CCOCC2)cc1,0,0.23873562,11665 -270062,Cc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.13658772,18604 -270067,CCc1nc2ccccc2c(C(=O)OCC(=O)NC2CC2)c1C,0,0.21944872,12751 -270072,Cc1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)no1,0,0.12365416,19537 -270089,COc1ccc(-c2nnc(C(C)Nc3cccc(C(=O)NC4CC4)c3)o2)cc1,0,0.20945238,13390 -270095,O=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.11568513,20120 -270104,Cc1cccc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)c1[N+](=O)[O-],0,0.433323,4858 -270106,CCCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.20784988,13498 -270111,CC(Oc1ccc(Br)cc1)C(=O)NCCCN1CCCC1=O,0,0.054858837,23122 -270115,COc1ccccc1CC(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.08615756,21906 -270137,O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCN1CCOCC1,0,0.032162767,23396 -270182,Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2Cl)c(=O)n(C)c1=O,0,0.13818459,18476 -270202,Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.075349055,22441 -270216,CC(Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(OC(F)F)cc1,0,0.118504725,19903 -270236,O=C(COC(=O)CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(F)ccc1F,0,0.062402967,22914 -270237,COc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c(OC)c1,0,0.15638119,17121 -270240,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.12899397,19170 -270241,CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O,0,0.22031203,12692 -270252,CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)o2)cc1,1,0.80516666,432 -270276,CC1CCCC(C)N1C(=O)COC(=O)c1cccnc1Cl,0,0.13996968,18347 -270295,CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1,0,0.2339643,11899 -270297,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.1126427,20338 -270308,COc1cc(CC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC,0,0.08522829,21954 -270321,COc1ccc(CNC(=O)COC(=O)c2sccc2C)cc1OC,0,0.16874872,16214 -270346,Nc1c(N(CCO)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.15685773,17087 -270349,O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)NCc1ccccc1F,0,0.0995001,21137 -270369,CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCS(=O)(=O)c1ccccc1,0,0.12152223,19702 -270384,O=C1CN(C(=O)COC(=O)CCc2ccccc2O)c2ccccc2N1,0,0.11401776,20224 -270402,Cc1cccc(OCCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.10922463,20544 -270404,COc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.07838976,22316 -270410,Cc1cc(C)c(C)c(S(=O)(=O)N(C)CCc2ccccn2)c1C,0,0.31344733,8281 -270451,COc1ccc(CNC(=O)COC(=O)c2cc3ccccc3cc2O)cc1OC,0,0.4670142,4162 -270453,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.14978772,17594 -270462,Cc1ccccc1SCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.2591805,10622 -270472,COCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17169267,15995 -270478,Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)c(Cl)cc12,0,0.15982327,16877 -270550,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.16801402,16273 -270551,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12887321,19175 -270555,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCC1CCCO1,0,0.23017606,12116 -270564,CC(C)CCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1,0,0.15830147,16988 -270569,O=C(NNC(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.1395985,18372 -270572,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.31190345,8347 -270589,COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC,0,0.24198797,11486 -270600,CCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc(O)cc1=O,0,0.27281496,10007 -270606,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1,0,0.20625381,13610 -270609,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1=NCCS1,0,0.096760325,21330 -270641,O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1Br,0,0.18693447,14867 -270644,O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br,0,0.09090271,21650 -270665,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1,0,0.36070552,6710 -270690,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccccc1OC(F)F,0,0.13603085,18638 -270697,Cc1cc(C)c(C(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1C,0,0.10783757,20634 -270700,O=C(COC(=O)c1ccco1)NNC(=O)c1ccc(Cl)cc1,0,0.102902845,20921 -270713,O=C(NN=Cc1ccccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.28070816,9653 -270720,CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)C(C)(C)C)nc1,0,0.16264428,16671 -270740,CC1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3cccs3)ccc2Cl)CC(C)O1,0,0.19363953,14411 -270746,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)c1,0,0.30828857,8458 -270748,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2ccncc2)n1C,0,0.080340385,22217 -270759,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1,0,0.100772254,21054 -270780,CCCc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,0,0.05286539,23164 -270785,Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(N)=O,0,0.13779908,18511 -270787,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.1785523,15515 -270794,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)Cc1ccc(OC)c(OC)c1,0,0.10443784,20829 -270808,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCC1,0,0.6267654,1767 -270818,CC(Sc1ncccn1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.09889577,21181 -270830,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.11137278,20413 -270835,CCCC(=O)Nc1cc(OCC)c(NC(=O)NC2CCCCC2)cc1OCC,0,0.12808216,19235 -270845,CC1CC(=NNC(=O)C2COc3ccccc3O2)CC(C)(C)C1,0,0.18345223,15140 -270863,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1,0,0.40590453,5471 -270871,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCNC(=O)Nc1ccccc1,0,0.1038406,20864 -270875,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.080319986,22220 -270898,CN(CCCC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.08951952,21730 -270924,O=C(CSc1nnc2ccccn12)Nc1ccc(N2CCOCC2)cc1,0,0.09912232,21161 -270935,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncc(Cl)cc1Cl,0,0.20726994,13530 -270936,O=C(O)C1CCN(C(=O)CSc2nnc3ccccn23)CC1,0,0.052918956,23161 -270945,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc2cc(Cl)ccc2o1,0,0.19835164,14119 -270949,O=C(COC(=O)c1ccco1)NCc1ccc(Cl)cc1Cl,0,0.12237028,19637 -270971,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCc1cccs1,0,0.29237977,9127 -270980,COC(=O)c1ccc(CNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.101574495,20999 -270982,COc1ccc(C=NNC(=O)c2ccccc2OCc2ccc(F)cc2)c(OC)c1,0,0.82207966,357 -270991,COC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)CCC3)cc(C(=O)OC)c1,0,0.22343948,12514 -271021,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2N)cc1,0,0.12293767,19591 -271026,COc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1Br,0,0.21101564,13302 -271049,O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1F,0,0.29265222,9118 -271051,CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1,0,0.29454306,9028 -271053,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.21214148,13225 -271069,CCOc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.14071706,18292 -271073,CCCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1,0,0.12792177,19247 -271085,O=C(COC(=O)c1ccccc1Br)NCc1cccs1,0,0.16890399,16201 -271109,CSc1ncccc1C(=O)OCC(=O)N1CCCC1,0,0.081608266,22148 -271113,CSCCC(NC(=O)c1cccc(C)c1)C(=O)NNC(=O)c1cccs1,0,0.10881525,20573 -271141,NC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1,0,0.14525639,17933 -271172,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)n1,0,0.1485631,17689 -271173,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NNC(=O)c1cccs1,0,0.06229899,22918 -271191,O=C(CCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09780646,21259 -271209,Cc1cc(NC(=O)COC(=O)c2ccccc2O)no1,0,0.12460455,19457 -271221,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O,0,0.100953855,21044 -271236,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cl)cc1,0,0.12671967,19332 -271238,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1c(F)cccc1F,0,0.21981886,12721 -271241,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Cl)c1,0,0.20399304,13754 -271244,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.11008449,20491 -271246,COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14996763,17580 -271270,O=C(COC(=O)c1ccccc1O)NC1CCCc2ccccc21,0,0.19032787,14635 -271276,O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1,0,0.07623782,22406 -271285,CCOCCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC,0,0.14841665,17698 -271288,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCc1ccco1,0,0.20052616,13985 -271294,Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2Cl)[nH]c1=O,0,0.25656855,10736 -271297,CCN(C(=O)CSc1ncccn1)c1cccc2ccccc12,0,0.19521928,14306 -271299,CSc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.06555757,22829 -271311,Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1,0,0.18151736,15282 -271315,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,0,0.07077588,22642 -271318,CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1,0,0.07077456,22643 -271354,Cn1cnc(C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.42148438,5110 -271370,CCCCNC(=O)Cn1c(-c2ccc(OC)cc2)noc1=O,0,0.23816745,11691 -271372,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.31508356,8226 -271379,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.08471156,21981 -271394,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.31508356,8227 -271402,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C,0,0.12826905,19223 -271405,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.11249851,20344 -271424,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.37792107,6201 -271435,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.28958106,9246 -271436,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,0,0.7433298,745 -271438,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.41958186,5153 -271439,CN(C)S(=O)(=O)n1cnc2ccccc21,0,0.12694871,19316 -271443,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.15186897,17433 -271448,C=CC[C@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.14407213,18013 -271455,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.4278265,4976 -271477,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.16877012,16212 -271479,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.31842622,8125 -271480,O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.47838378,3934 -271487,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.6488224,1560 -271491,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)CO1,0,0.30939862,8422 -271494,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.053624913,23142 -271496,O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.64055866,1635 -271505,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.40412393,5514 -271511,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.2021215,13892 -271532,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.09388387,21484 -271540,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.058781546,23018 -271551,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.06487087,22844 -271567,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.22151107,12620 -271583,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.21431592,13091 -271595,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.64055866,1636 -271609,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.037358753,23373 -271624,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.083863,22021 -271641,O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.11336554,20282 -271661,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.12392189,19509 -271665,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.28275284,9558 -271684,C=CC[C@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.13700065,18578 -271694,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.2768988,9803 -271696,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,1,0.75060666,703 -271700,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.21189454,13239 -271714,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.25786346,10684 -271718,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.50574535,3441 -271730,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.23669176,11769 -271734,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.6488224,1561 -271742,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.083863,22022 -271743,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.33768523,7444 -271745,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.6488224,1562 -271773,O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.76243603,637 -271776,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.16242415,16695 -271786,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.2643143,10391 -271794,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.06487087,22845 -271799,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.12847835,19207 -271823,CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15011021,17567 -271827,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.12819088,19228 -271854,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.22375616,12499 -271883,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.07876258,22308 -271915,COc1cc(C2=CN(Cc3ccccc3)CCC2=O)cc(OC)c1OC,0,0.5500025,2781 -271922,COc1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)N(C)OC)c1,0,0.26466957,10374 -271945,CCOC(=O)C1CCCCN1C(=O)/C(=C/c1ccc(OC)cc1)c1ccc(OC)c(OC)c1,0,0.3790095,6173 -271978,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.15039073,17552 -271986,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.06912623,22709 -271995,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.1370552,18574 -272009,CCCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O,0,0.08889007,21770 -272014,CN(C)c1ccc(-c2cc(=O)c3cc(C#CCCO)ccc3o2)cc1,1,0.618214,1870 -272021,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCO)cc1,0,0.7834978,527 -272046,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3cc(OC)c(OC)cc23)cc1,0,0.95168173,17 -272054,COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCCC3)cc2)c1,0,0.9184317,76 -272055,COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)c1,0,0.89156145,132 -272081,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.18601151,14935 -272104,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.14668381,17823 -272123,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.12219099,19651 -272126,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1,0,0.16836795,16243 -272135,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.15242787,17404 -272167,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.3009767,8761 -272173,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O,0,0.12294481,19590 -272179,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09115571,21630 -272180,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.17014964,16112 -272186,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.30761006,8484 -272197,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.2318352,12012 -272204,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.20076102,13970 -272214,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(cccc2N(C)C)C1=O,0,0.14485247,17957 -272226,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.22575344,12382 -272234,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.123219386,19565 -272249,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13199234,18934 -272257,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.1064677,20712 -272278,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.34435445,7224 -272280,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1,0.431626,4895 -272286,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.10454609,20822 -272296,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.057060927,23067 -272300,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.35303587,6927 -272309,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.08077007,22190 -272331,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.26500627,10357 -272335,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.08167005,22145 -272362,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.074159086,22501 -272381,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.109489776,20531 -272428,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.12883025,19181 -272431,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.090897486,21651 -272432,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.157638,17033 -272454,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.098330356,21220 -272457,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.19820079,14126 -272466,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.061501212,22943 -272476,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1,0,0.14698392,17796 -272481,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11926395,19850 -272483,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.18819425,14782 -272489,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.08644844,21892 -272494,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.26673225,10256 -272507,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1324657,18913 -272513,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1,0,0.12393109,19508 -272525,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1,0,0.15975189,16881 -272533,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)CC1CCCCC1,0,0.18821685,14780 -272535,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.13911659,18405 -272548,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.19156723,14557 -272571,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12,0,0.28233063,9572 -272597,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.1981142,14134 -272607,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.23179832,12016 -272619,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16672976,16381 -272633,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.09388034,21485 -272658,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.24909903,11095 -272661,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCN(C)CC3)ccc2Cl)cc1Cl,0,0.491797,3692 -272678,Cc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)[O-])O2)c(=O)[nH]c1=O,0,0.080711305,22196 -272683,N#Cc1c(F)cccc1N1CCOCC1,0,0.20210183,13895 -272711,CCOC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.11103743,20440 -272739,CCCCC(=O)Nc1ccc(Cl)cn1,0,0.21120334,13288 -272740,CC1Cc2ccccc2N1C(=O)CSc1nnc(Cn2nnc3ccccc32)n1C,0,0.2076106,13514 -272778,COCCn1nnnc1SCC(=O)c1ccc(F)cc1,0,0.15229818,17412 -272806,CCN(CC)C(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1,0,0.15904394,16926 -272821,Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.34261328,7283 -272827,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1,0,0.15416776,17274 -272830,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.15261091,17393 -272835,CC(C)Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.33298302,7606 -272838,CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21,0,0.4479106,4569 -272847,Cc1ccc(-n2ncc3c(=O)n(Cc4cccnc4)cnc32)cc1,0,0.37056583,6428 -272853,O=C(CN1CCN(c2ccccc2)CC1)Nc1nnc(-c2ccccc2)s1,0,0.30747375,8488 -272862,C/C=C/Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C,0,0.3142162,8253 -272871,CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccoc1C,0,0.5717163,2441 -272886,CCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1,0,0.41202304,5331 -272941,CN(Cc1ccccc1)Cc1ccccc1F,0,0.2944146,9038 -272947,CC(C(=O)N1CCN(C=O)CC1)N1C(=O)c2ccccc2C1=O,0,0.14401445,18018 -272967,C=CCOc1ccc(CNc2nn[nH]n2)cc1,0,0.1471044,17784 -272993,COCCCN(C(C)=O)c1nc(-c2ccccc2)cs1,0,0.22953951,12158 -272998,COC(=O)c1nc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC,0,0.14699733,17794 -272999,CCC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1,0,0.22001489,12707 -273012,CCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.22424126,12470 -273021,CCC(=O)Nc1cccc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1,0,0.2149966,13045 -273038,COCCSc1ccccc1C(=O)Nc1nnc(COC)s1,0,0.14104605,18270 -273041,N#CCSc1nnc(COc2ccc3ccccc3c2)o1,0,0.49554303,3628 -273043,Cc1ccc(CNC(=O)C(C)OC(=O)c2ccco2)cc1,0,0.17536548,15742 -273059,CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1,0,0.40712786,5439 -273069,COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1,0,0.60964394,1972 -273073,CCc1c(C)nc2[nH]nc(-c3ccccc3C)n2c1=O,0,0.42971388,4934 -273075,COc1cc(OC)cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.619701,1848 -273079,CCCCOc1ccc(CSc2nncn2N)cc1,0,0.20628428,13607 -273102,COc1cc(Cl)cc(NC(=O)CCN2CCN(C)CC2)c1,0,0.1943964,14360 -273112,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1,0,0.14252143,18140 -273133,COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1,0,0.09082834,21655 -273148,Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccco1,0,0.39142057,5836 -273177,COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1S(N)(=O)=O,0,0.07529089,22448 -273181,COc1cccc(NC(=O)CN(C)C(=O)C2CC3C=CC2C3)c1,0,0.09387008,21487 -273215,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1ccccc1Cl,0,0.06861853,22728 -273221,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3cccnc3)c2)c1,0,0.35277012,6939 -273249,Cc1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1O,0,0.07224263,22578 -273250,Cn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O,0,0.12927948,19141 -273264,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NC1CCCC1,0,0.047476124,23256 -273266,CC1CCCC(C)N1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.14378144,18033 -273269,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F,0,0.05330757,23151 -273295,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccccc1,0,0.070071235,22678 -273302,O=C(COc1cccnc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl,0,0.17851941,15519 -273326,CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1,0,0.07746414,22359 -273348,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F,0,0.08114255,22171 -273352,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1cccc(Cl)c1,0,0.11957175,19831 -273392,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1,0,0.12750421,19267 -273461,Cc1cc(F)ccc1S(=O)(=O)N(CC(=O)N1CCOCC1)CC(=O)N1CCOCC1,0,0.061720405,22934 -273469,CN(C(=O)COC(=O)c1ccc2ccccc2n1)C1CCCCC1,0,0.18308845,15176 -273494,O=C(COC(=O)COc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.06949085,22696 -273511,O=C(COC(=O)c1ccccc1)NC1CCCCCC1,0,0.1265581,19345 -273527,CC1CCN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)CC1,0,0.056728784,23077 -273547,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1Br,0,0.25412455,10862 -273559,O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.05691754,23073 -273576,CSc1ncccc1C(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09739708,21288 -273591,CC1CCCC(NC(=O)COC(=O)c2cc3ccccc3oc2=O)C1C,0,0.14733636,17764 -273596,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncccn1,0,0.08571698,21925 -273610,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(F)c(F)c(F)c2F)c1,0,0.7375617,792 -273612,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc([N+](=O)[O-])cc1,0,0.09121032,21628 -273613,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.0849988,21967 -273618,Cc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1,0,0.67231995,1344 -273619,CN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1,0,0.090469465,21681 -273635,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.08086137,22184 -273647,O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1OC(F)F,0,0.056759387,23075 -273657,CCN(C(=O)COC(=O)c1ccco1)c1cccc2ccccc12,0,0.2046987,13704 -273658,Nc1cc(Cl)ccc1C(=O)OCC(=O)NCC1CCCO1,0,0.12258765,19615 -273659,CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.0666592,22795 -273662,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2C(C)CCCC2C)c1,0,0.20311113,13820 -273669,COc1ccccc1OCC(=O)OCC(=O)NC1CCCCC1,0,0.048362367,23240 -273685,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CCCCC1,0,0.14460973,17977 -273689,COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1,0,0.25291982,10916 -273690,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.06276661,22901 -273696,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2,0,0.18271407,15196 -273697,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2,0,0.084238574,21997 -273712,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1,0,0.054472607,23127 -273723,O=C(COC(=O)C1=COCCO1)Nc1ccc(Br)cc1Br,0,0.14114702,18258 -273730,O=C(Cn1c(NCCO)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15479442,17235 -273740,CCc1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.5051807,3450 -273752,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccccc1,0,0.057134643,23063 -273789,O=S(=O)(N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1,0,0.6281236,1753 -273792,Cc1ccccc1OCCCC(=O)Nc1nccs1,0,0.1554697,17187 -273794,CN(C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C1CCCCC1,0,0.18087874,15330 -273825,O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.59417415,2137 -273837,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1,0,0.122257665,19646 -273839,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.14548263,17913 -273851,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2N2CCOCC2)cc1,1,0.6187161,1863 -273863,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1,0,0.093987465,21477 -273876,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2oc1=O,0,0.28323367,9528 -273884,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.07417655,22500 -273894,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)Cc1ccccc1,0,0.2162737,12966 -273898,CC1CCCC(C)N1C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.12298509,19587 -273903,CC(=NNC(=O)COc1cccc(C)c1)c1cccnc1,0,0.18128313,15294 -273909,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.05767762,23049 -273911,Cc1ccsc1C(=O)OCC(=O)N1C(C)CCCC1C,0,0.1710205,16043 -273921,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc32)n1,0,0.1802737,15379 -273939,CC1(C2CC2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.096353084,21349 -273946,COc1cccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.12922585,19148 -273957,Cc1cccc(C)c1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O,0,0.11480601,20176 -273960,O=C(COc1ccc(Br)cc1F)Nc1nnc(C2CC2)s1,0,0.16951552,16163 -273978,O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.32904425,7747 -273979,COc1ccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23570627,11816 -273985,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.10669576,20698 -273990,COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1,1,0.20152417,13927 -273994,CCc1sc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C,0,0.20286019,13846 -274003,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.090359844,21689 -274014,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)CS2,0,0.08804449,21813 -274016,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,1,0.20984921,13368 -274035,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccc(=O)[nH]c1,0,0.115350135,20141 -274056,C[C@@H](C(=O)Nc1nccs1)N1C(=O)C2CC=CCC2C1=O,0,0.121018186,19731 -274060,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.12490438,19445 -274062,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.040939074,23341 -274072,CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.1570647,17075 -274078,CCN(C(=O)COC(=O)c1nccnc1N)c1cccc2ccccc12,0,0.18795165,14802 -274083,Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1,0,0.12526546,19416 -274087,COc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.19499405,14320 -274094,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)c(F)c1,0,0.22228219,12576 -274107,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.09764511,21269 -274116,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(CCC(C)C)C1=O,0,0.08446648,21987 -274120,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.19351739,14423 -274134,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.112255484,20364 -274143,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.15428345,17268 -274147,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.2006957,13979 -274169,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.0570027,23069 -274172,COCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)oc2ccccc12,0,0.37752497,6221 -274175,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.10088872,21048 -274181,Cc1c(NC(=O)COC(=O)c2cccn2C)c(=O)n(-c2ccccc2)n1C,0,0.07192057,22593 -274186,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1,0,0.20545913,13660 -274213,CC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.10383199,20866 -274262,CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2043214,13728 -274286,CC(OC(=O)c1cccc(N(C)C)c1)C(=O)N1CCc2ccccc2C1,0,0.13973983,18361 -274287,CC1CCCCC1NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.1624174,16696 -274289,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2nc1CC,0,0.3778843,6204 -274290,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.1611341,16788 -274306,CC1CC1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07398758,22515 -274319,CC(C)(C)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.3380668,7432 -274332,Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.06326007,22890 -274340,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)s1,0,0.4000006,5626 -274374,Cc1cc(NC(=O)COC(=O)c2ccc(C)c(C)c2)no1,0,0.15476124,17236 -274375,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(F)cc3F)CC2)cc1,0,0.11386325,20239 -274417,O=C(COC(=O)c1cccnc1Cl)NC(=O)NC1CCCCC1,0,0.11448921,20196 -274428,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C1CCCCC1,0,0.112097606,20375 -274455,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.0801786,22230 -274458,O=Cc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.2521479,10952 -274465,COc1cc(OC)cc(C(=O)NCC(=O)OC(C)C(=O)NC(C)C2CC3CCC2C3)c1,0,0.14954984,17612 -274482,O=C1Cc2cc(S(=O)(=O)N3CCNCC3)ccc2N1,0,0.16539961,16460 -274492,O=S(=O)(c1ccc(F)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.22179753,12604 -274520,CCOC(=O)C1CCN(C(=O)C(C)Sc2nnc3ccccn23)CC1,0,0.03942424,23356 -274525,COc1ccc(Cl)cc1C(=O)OCC(=O)N1CCCC(C)C1,0,0.08234346,22105 -274531,COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)CN(C)C2=O)c1,0,0.09862353,21203 -274535,Cc1cc(C(=O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)c(C)n1C1CC1,0,0.18439503,15065 -274571,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)c(Cl)c1,0,0.17077993,16061 -274596,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,0,0.0630991,22894 -274602,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)ccc1Cl,0,0.13834566,18460 -274604,COc1ccccc1NC(=O)CSc1nncs1,0,0.1410756,18266 -274626,COc1cccc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.07637663,22402 -274628,COc1ccc(CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.1141731,20216 -274639,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)C1C,0,0.080332965,22218 -274642,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.23773967,11712 -274662,Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1,0,0.04506545,23291 -274694,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.12520504,19422 -274700,CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.04187034,23333 -274707,COc1cc(OC)cc(C(=O)NCC(=O)NCc2ccccn2)c1,0,0.112167515,20369 -274709,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.050819017,23211 -274720,CCN(C(=O)CSc1nnnn1-c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.09514555,21419 -274726,CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.29147908,9165 -274727,COc1cc(C)ccc1OCC(=O)NCC1CCCO1,0,0.13048851,19039 -274728,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CC1,0,0.02890957,23403 -274730,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.3026101,8697 -274733,Cc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCOCC1,1,0.1493037,17635 -274736,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F,0,0.2853826,9436 -274737,NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.10122605,21023 -274747,O=C(COC(=O)/C=C/c1ccccc1)NC(=O)NC1CCCCC1,0,0.19248019,14501 -274775,CCc1noc(C)c1C(=O)OCC(=O)c1ccc(NC(C)=O)cc1F,0,0.18212488,15240 -274797,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCOCC1)c1ccccc1,0,0.061053883,22956 -274799,O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1,1,0.6073827,1999 -274806,O=C(CCN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.13035554,19052 -274816,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccs1,0,0.1574735,17043 -274819,O=C(COc1ccccc1F)NCCc1ccc2c(c1)OCCO2,0,0.18355143,15133 -274845,O=C(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24592264,11267 -274848,Cc1nc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(Cl)cc1Cl,0,0.06395305,22868 -274891,CC(C)c1ccc(C(=O)COC(=O)C(O)c2ccccc2)cc1,0,0.35248,6948 -274894,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1,0,0.10373858,20874 -274895,CCCCN(C(=O)c1ccncc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.101934336,20974 -274906,O=C(O)c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1,0,0.11475328,20180 -274911,COc1cc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.30760098,8486 -274925,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.34272483,7277 -274965,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1[N+](=O)[O-],0,0.17264959,15945 -274989,Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccccc1,0,0.10075083,21057 -275025,C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.085176505,21956 -275031,O=C(CSc1nncs1)NNC(=O)c1ccccc1Br,0,0.13015187,19069 -275058,Cc1csc(=O)n1CCC(=O)OC(C)C(=O)NCc1ccccc1,0,0.12151731,19703 -275064,COc1ccc(C(=O)C(C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.121998824,19669 -275069,C=CCn1cnnc1SCC(=O)N(C)CC1COc2ccccc2O1,0,0.08840188,21799 -275090,CC(OC(=O)c1cc2ccccc2[nH]1)C(=O)N(C)c1ccccc1,0,0.26039696,10569 -275123,CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.10397446,20856 -275133,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NCc1cccs1,0,0.1376699,18518 -275140,Cc1noc(C)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.3446102,7214 -275141,CCOC(=O)C1CCN(C(=O)c2ccc(C)o2)CC1,0,0.08519878,21955 -275161,O=C(Cc1c(F)cccc1Cl)OCC(=O)N1CCc2ccccc21,0,0.16265567,16670 -275177,O=C(NC1CCC(O)CC1)c1cc(Cl)c2c(c1)OCCO2,0,0.15331413,17329 -275196,COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1-n1cnnn1,0,0.4178866,5193 -275197,NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl,0,0.1846917,15035 -275211,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C,0,0.19894613,14078 -275219,CC(NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1,0,0.12721036,19292 -275228,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1,0,0.113033034,20309 -275234,Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.061559733,22941 -275237,O=C(CNC(=O)c1cccc(F)c1)NC1CC1,0,0.06569103,22828 -275240,O=C(COC(=O)CCSc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.07092239,22636 -275241,CCOc1ccccc1C(=O)NC(C(=O)NCCc1ccccn1)C(C)C,0,0.12205061,19660 -275265,CCOc1ccc(Br)cc1S(=O)(=O)NC1=NCCCCC1,0,0.21422116,13094 -275268,Cc1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1Cl,0,0.41655684,5219 -275291,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)N1CCCCC1,0,0.111105934,20434 -275297,O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09681073,21323 -275299,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1,0,0.115994036,20098 -275305,COc1cc(C(=O)COC(=O)c2cccs2)cc(OC)c1OC,0,0.3047087,8600 -275329,Cc1ccccc1S(=O)(=O)NC(=NCc1ccc(F)cc1)c1ccccc1,0,0.53952146,2937 -275336,COc1cccc(NC(=O)COc2cccnc2[N+](=O)[O-])c1,0,0.1561652,17133 -275346,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)nc1,0,0.30843613,8449 -275381,CC(C)COc1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.26514867,10346 -275408,CSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(Cl)cc1,0,0.14234224,18155 -275413,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(Cl)cc2)C1=O,0,0.058245804,23033 -275422,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1,0,0.2813568,9620 -275436,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O,0,0.5379299,2953 -275437,O=C(Cn1nc(-c2ccccc2)oc1=O)OCC(=O)c1ccccc1,0,0.15364578,17307 -275453,COc1ccccc1NC(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N,0,0.20379412,13770 -275456,CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1,0,0.100942045,21045 -275483,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.098649666,21199 -275486,CN(CCOc1ccc(Cl)cc1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.07184715,22595 -275496,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1,0,0.27979302,9679 -275499,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1,0,0.07408066,22508 -275507,COc1ccccc1C(=O)NCCC(=O)NCC1CCCCC1,0,0.09792973,21247 -275508,COc1ccc(CCNC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1OC,0,0.17908266,15466 -275516,CCc1cccc2c(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)c[nH]c12,1,0.36906394,6463 -275524,CC(SCC(=O)Nc1ccccc1Br)c1nc2ccccc2c(=O)[nH]1,0,0.21662967,12944 -275555,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.23785162,11707 -275567,O=C1Cc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2N1,0,0.2534171,10890 -275574,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)nc1,0,0.30623603,8551 -275582,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCC4CCCO4)nc32)cc1,0,0.23175618,12017 -275590,Cc1cc(Cl)cc(C)c1OCC(=O)NC1CCCCCC1,0,0.28144714,9617 -275595,CC(CC(=O)OCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.030217625,23401 -275599,O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCc2ccccc21,0,0.23303038,11947 -275603,CCN(C(=O)C(C)OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1ccccc1,0,0.3739432,6324 -275604,COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.16615058,16417 -275613,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)C1=O,0,0.093560964,21504 -275625,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)C2=O,0,0.052773856,23168 -275632,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccsc1,0,0.12623686,19358 -275647,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2ccc(=O)oc2c1,0,0.12243891,19629 -275651,Cc1sc2ncnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1C,0,0.38610107,5973 -275658,Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(-c3ccccc3)cc2O)c1Cl,0,0.41553164,5251 -275671,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1,0,0.11269015,20335 -275702,CCN(CC(=O)NCc1cccs1)C(=O)Cc1ccc(Cl)c(Cl)c1,0,0.12964536,19110 -275711,Cc1ccc(C(C)C)cc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.21885529,12798 -275719,COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1Cl,0,0.22386977,12490 -275721,COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1,0,0.276345,9838 -275722,O=C(CCC(=O)c1cccs1)NCc1ccccc1Cl,0,0.14626117,17854 -275724,COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cc1,0,0.1770222,15626 -275725,CN(CC(=O)Nc1cccc(Cl)c1)C1=NS(=O)(=O)c2ccccc21,0,0.21513183,13038 -275727,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(F)c2)NC(=O)NC1C,0,0.2553197,10798 -275735,Cc1cc(C(=O)COC(=O)c2ccc(F)cc2)c(C)n1C,0,0.22759625,12267 -275763,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10220452,20959 -275773,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.43184602,4888 -275783,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.38258186,6051 -275827,C[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N1C(=O)C2CC=CCC2C1=O,0,0.18733625,14841 -275834,N#Cc1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.08074791,22192 -275845,CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1,0,0.13050309,19037 -275879,Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)s1,0,0.1752187,15755 -275881,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC(C)CC(C)C1)C2=O,0,0.07770578,22351 -275899,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1,0,0.3302982,7697 -275910,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCCCC2)cc1,0,0.23304522,11946 -275929,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.1363513,18620 -275942,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(O)c1,0,0.17477173,15785 -275947,CN1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.10020616,21083 -275950,CCCCN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.075003,22467 -275953,Cc1cnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.31578216,8203 -275956,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.044778302,23297 -275963,N#Cc1ccsc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1,0,0.19724151,14179 -275975,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1F,0,0.20641217,13594 -275980,COc1cc(CC(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC,0,0.0967181,21333 -276000,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.57474333,2399 -276001,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.37186283,6386 -276008,COc1cc(/C=C/C(=O)OCC(=O)c2ccccc2)cc(OC)c1OC,0,0.36137536,6691 -276010,CC1CCCC(NC(=O)COC(=O)COc2cccc(F)c2)C1C,0,0.096993,21312 -276019,COc1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.06975621,22683 -276032,Cc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)CCC3,0,0.36876154,6469 -276041,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccccc1,0,0.12346673,19553 -276045,Cc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1[N+](=O)[O-],0,0.16910204,16188 -276062,COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1OC,0,0.18257673,15209 -276064,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(C(=O)OCC)cc1,0,0.579574,2331 -276069,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.04966327,23224 -276081,CSc1ncccc1C(=O)OCC(=O)N1CCCCC1,0,0.087752394,21827 -276089,Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c(C)c1,0,0.4334904,4853 -276097,Cc1cccc(OC(C)C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.1350937,18707 -276099,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.07075162,22645 -276105,Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)s1,0,0.14506772,17944 -276109,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.12051822,19760 -276110,N#CC1(NC(=O)CSc2nc3ccccc3o2)CCCCC1,0,0.25342396,10889 -276123,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.22026756,12695 -276129,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1,0,0.13346434,18836 -276130,Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O,0,0.10972597,20514 -276148,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(F)cc1F,0,0.20274004,13853 -276150,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.24908562,11098 -276163,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1c(F)cccc1Cl,0,0.3246994,7895 -276187,N#CCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.12228215,19642 -276204,CC(=O)Nc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.38503513,6000 -276206,Cc1cnc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.055387728,23111 -276208,CC1CCCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)C1C,0,0.14113158,18260 -276214,O=C1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.14583611,17879 -276218,COc1ccccc1/C=C/C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.14604989,17865 -276222,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.20832679,13465 -276224,Cc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.2500382,11058 -276245,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1[N+](=O)[O-],0,0.123152696,19573 -276246,N#CC1(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)CCCCC1,0,0.116323724,20070 -276248,Cc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1,0,0.572121,2435 -276251,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.089646906,21725 -276271,O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1,0,0.4931361,3665 -276283,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccco1,0,0.18726163,14845 -276285,CCCCCCn1nc(C(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.116608776,20043 -276296,COc1ccc(NC(=O)CNc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.119608514,19826 -276297,CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.14862175,17688 -276301,CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.08605611,21910 -276304,COc1ccc(C)cc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.19902076,14075 -276310,CN(CC(=O)NCC1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1,0,0.15649222,17114 -276319,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.24736406,11201 -276320,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cn1,0,0.110576786,20459 -276323,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC2(C)CCS(=O)(=O)C2)c1,0,0.05281716,23166 -276330,COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1,0,0.3464818,7153 -276331,CCOc1ccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)cc1OCC,0,0.17371584,15866 -276352,C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NNC(=O)COc1ccccc1F,0,0.07542459,22437 -276356,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.09795587,21245 -276360,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2c(C)noc2C)ccc1C,0,0.25665724,10734 -276368,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1=O,0,0.08509091,21961 -276371,O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.08253217,22097 -276376,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.17064314,16077 -276380,COc1ccc(NC(=O)COC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCCC1,0,0.09334207,21517 -276381,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.105329506,20766 -276383,CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)NC(=O)NC1C,0,0.09025095,21693 -276386,O=C(CSc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.19483298,14331 -276388,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)cc2Cl)C1=O,0,0.1991981,14063 -276401,CC(C)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.1358481,18649 -276403,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(CC)noc1C,0,0.22396497,12485 -276405,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1,0,0.13947973,18384 -276452,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.1329731,18885 -276460,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.26585245,10306 -276467,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.26265144,10471 -276470,COC(=O)C1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.03877428,23359 -276477,CCOc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.17519255,15757 -276490,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.18100566,15318 -276531,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.10487754,20800 -276538,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=C(C)c3ccco3)c2)cc1,0,0.27415428,9955 -276542,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)c(O)c3)c2)cc1,0,0.4485281,4555 -276562,CCOc1ccccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.15719403,17066 -276584,COc1ccc(NC(=O)COC(=O)Cc2coc3cc(OC)ccc23)c(OC)c1,0,0.24312134,11428 -276588,Cc1cc(C)n2nc(SCC(=O)N3CCCC(C)C3)nc2n1,0,0.032186642,23395 -276620,Cc1ccc(F)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.37210384,6380 -276627,Cc1ccc(CNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.123604454,19542 -276672,CSCCC(NC(=O)c1ccco1)C(=O)NC1CCC(C)CC1,0,0.05823324,23034 -276691,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.08569895,21926 -276692,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.05412198,23131 -276693,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1,0,0.1263977,19351 -276705,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccncc1,0,0.14157149,18225 -276706,O=C(O)C(Cc1ccccc1)N=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.23729242,11739 -276717,COc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.1678922,16287 -276726,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccnc1Cl,0,0.16155563,16749 -276748,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.088649966,21783 -276750,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC,0,0.57300246,2427 -276775,O=C(OCc1ccccc1)c1ccccc1O,0,0.30326813,8672 -276808,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.08778128,21825 -276853,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.37306657,6352 -276858,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2,0,0.21757753,12877 -276865,CSc1nc(N)nc2c1ncn2CC(=O)Nc1ccc(C)c(C)c1,0,0.492367,3679 -276958,COc1ccc(OC)cc1,0,0.24013029,11601 -276960,Cc1ccccc1O,0,0.22525945,12414 -276970,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.13353112,18831 -276971,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.116671614,20037 -276975,CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1,0,0.1917129,14548 -277030,Cc1cc(C)c2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.6113779,1949 -277035,CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.14964242,17604 -277036,COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)c1,0,0.18415791,15085 -277059,O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)OCCO2,1,0.877893,162 -277063,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CN2CCN(C)CC2)ccc1Cl,0,0.48972985,3745 -277064,COc1ccc(NC(=O)CNCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.21463639,13069 -277089,CC(=O)Nc1ccccc1OC(=O)N(C)C,0,0.13807555,18487 -277091,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.4505463,4512 -277099,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.4556006,4395 -277101,NCc1ccc(S(N)(=O)=O)cc1,0,0.1820849,15245 -277107,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,0,0.2504967,11044 -277116,C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(O)C=CC3[C@H]1C5,0,0.41023538,5370 -277166,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1,0,0.08577393,21920 -277177,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.2904275,9210 -277179,COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.10330427,20902 -277201,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.116730414,20031 -277217,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(C)=O,0,0.04315139,23313 -277219,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COC,0,0.044580095,23299 -277223,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(C)=O,0,0.07094333,22635 -277227,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.12895705,19173 -277228,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.1509998,17504 -277229,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.1473385,17763 -277239,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.27878848,9722 -277244,Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1,1,0.4366829,4787 -277252,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.09332453,21520 -277263,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.116170414,20084 -277266,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.09429323,21461 -277278,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.14689136,17805 -277282,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1,0,0.36573884,6549 -277336,COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O,0,0.35290977,6930 -277340,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13330166,18852 -277346,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.15249062,17399 -277356,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)NC(C)C,0,0.10939073,20533 -277358,COc1cc(NCCCC(C)N)c2ncccc2c1,0,0.34188545,7300 -277360,CCCN1CCCc2cc(CN)ccc21,1,0.21732996,12901 -277367,Cc1nnc(SCc2ccccc2Cl)n1CC1CCCO1,0,0.1463548,17848 -277399,CCc1ccc(NC(=O)CS(=O)CC(=O)NC(C)CCc2ccco2)cc1,0,0.17079529,16059 -277411,COc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.18276738,15193 -277415,Fc1cccc(Cl)c1Cn1nnc2c(-n3ccnc3)ncnc21,0,0.49375644,3656 -277430,Nc1ccc(N2CCCCC2)cc1N1CCCCC1,1,0.42147413,5111 -277443,Cc1cc(NC(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)no1,0,0.5038687,3474 -277458,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC,0,0.12040484,19773 -277473,CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.4539174,4438 -277487,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC,0,0.050891936,23210 -277488,Cn1c(SCC(=O)c2cccs2)nnc1-c1ccco1,0,0.18593349,14941 -277504,CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)cc(OC)c2)nc1N,0,0.29889318,8861 -277519,O=C(O)CCN1CCOCC1,0,0.1193292,19848 -277527,CCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.1483796,17701 -277536,O=C1COc2ccccc2N1Cc1ccccc1Cl,0,0.48777702,3778 -277542,O=C(O)CCn1c(C(=O)O)cc2sccc21,0,0.16402332,16567 -277544,CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1,0,0.7665079,612 -277546,CCn1nnnc1SCC(=O)NCc1cccs1,0,0.12553573,19396 -277554,CCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1,0,0.3113455,8364 -277555,O=C(O)CC1NC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.16821411,16255 -277570,COc1cccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1,0,0.4148692,5267 -277585,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.38444695,6012 -277588,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.16001086,16866 -277617,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.334346,7556 -277630,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.114666566,20187 -277634,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.13653961,18606 -277638,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.16033927,16847 -277639,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.19146508,14563 -277647,CC(C)(C)[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1,0,0.3165156,8184 -277660,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCOCC1,0,0.08308608,22067 -277663,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCOCC1,0,0.09098042,21642 -277680,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.11850987,19902 -277689,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.23074944,12084 -277704,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.047456373,23258 -277730,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.54400057,2875 -277754,CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.1603234,16850 -277789,COCCNC(=O)C(c1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.099413745,21142 -277798,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1,0,0.68618447,1223 -277802,Cc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)c(-n2cnnn2)c1,0,0.30463693,8607 -277814,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1,0,0.12935916,19129 -277820,COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1OC,0,0.8699582,178 -277838,COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1,0,0.3212839,8027 -277842,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.09377326,21494 -277895,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@H](O)[C@@H]2O,0,0.52355605,3159 -277897,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@H](O)[C@H]2O,0,0.52355605,3160 -277905,C[C@]12CCC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@]21CCC(=O)O1,0,0.5073898,3413 -277913,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.09488317,21434 -277927,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.11492008,20169 -277928,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.08150573,22152 -277929,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.08776211,21826 -277930,Cc1cccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)c1,0,0.4536122,4444 -277964,CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(OC)cc2)S1,0,0.27483225,9918 -277966,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1C,0,0.497238,3606 -277969,COCc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1,0,0.18405011,15096 -277974,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.17833684,15530 -277979,COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N,0,0.31345493,8279 -277996,CN(C(=O)c1ccncc1)c1nnc(-c2cccnc2)s1,0,0.20310032,13824 -278017,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,0,0.16962604,16156 -278035,COc1ccc(NC2CC(=O)NC2=O)cc1,0,0.19343273,14431 -278061,Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1,0,0.43461794,4825 -278064,Cn1c(SCC(=O)O)nc2ccccc2c1=O,0,0.15256186,17395 -278080,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1nc2ccccc2[nH]1,0,0.2572576,10711 -278096,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccc(F)cc1,0,0.113802895,20242 -278101,COc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.34611306,7165 -278136,O=C(O)COc1nsnc1N1CCOCC1,0,0.07906905,22282 -278148,CCNC(=O)CC1SC(=Nc2ccccc2C)N(C)C1=O,0,0.16077013,16811 -278156,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.086249135,21902 -278163,CCCC(=O)Nc1cc(C)c(NC(=O)c2ccccn2)cn1,0,0.1823726,15222 -278177,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccco1,0,0.28544477,9428 -278190,CCC(OC(=O)c1ccco1)C(=O)NCc1ccco1,0,0.15982795,16876 -278196,Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.12596105,19372 -278210,CCC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.1776014,15566 -278214,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N,0,0.3372177,7454 -278235,O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1,0,0.44005966,4713 -278237,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1,0,0.18196873,15256 -278249,Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1,0,0.7682604,603 -278252,CCOc1cc(C)nc(N2CCN(C3CCCCC3)CC2)n1,0,0.27738112,9781 -278265,COc1ccccc1OCCn1c(=O)sc2ccccc21,0,0.4621789,4265 -278267,CCCn1nnnc1SCC(=O)N1CCOCC1,0,0.048757482,23237 -278271,Cc1cccc(-c2nnn(CC/C(N)=N/O)n2)c1,0,0.12570469,19387 -278281,CCc1nnc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)s1,0,0.23501661,11848 -278289,CC1Oc2ccccc2N(CC(=O)N2CCCc3ccccc32)C1=O,0,0.28888944,9278 -278290,CCOC(=O)c1cc2occc2n1CC(=O)NC1CCC(C)CC1,0,0.1974417,14169 -278313,Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)c1C,0,0.55921817,2642 -278315,CCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1,0,0.14150766,18229 -278322,CCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC,0,0.03724626,23374 -278324,CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1,0,0.22183517,12601 -278341,COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.2174964,12885 -278367,O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1,0,0.2621915,10487 -278392,O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1,0,0.1275265,19264 -278395,CC1CCC(NC(=O)C2CCN(c3cnccn3)CC2)CC1,0,0.14256412,18134 -278396,CCCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC,0,0.2886326,9285 -278406,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1,0,0.32699475,7813 -278407,CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC,0,0.24597397,11266 -278423,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],0,0.06413247,22865 -278443,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.2057619,13638 -278446,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.61767614,1878 -278473,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.18428972,15072 -278487,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.55696356,2677 -278489,Nc1ccc2cn[nH]c2c1,0,0.22280319,12544 -278507,NCC(O)c1ccc(O)cc1,0,0.21281995,13184 -278514,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,0,0.1388156,18422 -278516,CCC(=O)Oc1ccc(C(CC)C(CC)c2ccc(OC(=O)CC)cc2)cc1,0,0.35487226,6869 -278520,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.15003619,17571 -278525,CC(=O)Nc1ccccc1O,0,0.1722633,15969 -278535,CCCCCn1ccc(=N)cc1,0,0.29220724,9137 -278561,CCC(=O)Nn1c(C)nnc1C,0,0.09650507,21343 -278565,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1,0,0.19563675,14276 -278589,N#CCCNC(=O)CCN1CCOCC1,0,0.06572012,22826 -278591,CCN(CC)c1ncc(C)c(=O)[nH]1,0,0.20482956,13698 -278606,CCCc1n[nH]c(=O)[nH]1,0,0.14521317,17937 -278607,CC(C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.21039647,13336 -278629,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,0.5565262,2686 -278631,CCCCCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.13325846,18857 -278647,CC12CCCCC1N(O)CN2O,0,0.18882857,14738 -278651,[N-]=[N+]=CC(=O)c1ccnc(C(=O)C=[N+]=[N-])c1,0,0.5644812,2558 -278685,Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.50029516,3538 -278687,CCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O,0,0.23161612,12026 -278712,Cc1c(N(C)C)nc2ccccc2c1N,0,0.47058105,4081 -278731,CCOC(=O)c1n[nH]c2ccccc12,0,0.22737028,12282 -278745,CCOc1ccc(CCNC(=O)C(O)c2ccccc2)cc1,0,0.31730136,8161 -278747,CCOC(=O)/C(C#N)=C1/CCCCCN1C,0,0.23032379,12105 -278786,C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19249313,14499 -278814,CCN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)N(C)C12c1ccccc1,0,0.4133448,5297 -278818,CC(=O)OCP(C)(=O)COC(C)=O,0,0.13379557,18804 -278855,Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.32961637,7725 -278883,CCN(CC)c1nc(C)c2c(c1C#N)CC(C)(C)OC2,0,0.51583815,3295 -278922,CCOC(=O)C(NC(=O)CC)(Nc1ccccc1OC)C(F)(F)F,0,0.15495709,17223 -278939,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)c(Cl)c1,0,0.831641,313 -278997,CSc1nc(NC(C)=O)nc(C)c1Cl,0,0.17247261,15953 -278998,COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1,0,0.48794034,3776 -279028,CCc1cc2c(=O)c(-c3cscn3)coc2c(CN(C)C)c1O,1,0.47367394,4026 -279030,CCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC,0,0.12946294,19122 -279033,CCOC(=O)c1c(SC)nc(SC)c2c1CCC2,0,0.36348927,6622 -279036,N#CC1=C(N)NC(SCc2ccc(F)cc2)=C(C#N)C12CCCCC2,1,0.7424463,756 -279045,N#CCCn1ncn(-c2ccccc2)c1=S,0,0.21622242,12971 -279046,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.21996112,12716 -279061,CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N,0,0.21166463,13257 -279073,CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3,0,0.28089812,9644 -279079,CCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24847543,11138 -279102,CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1,0,0.4040155,5518 -279109,COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl,0,0.4971167,3609 -279118,O=C(NCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.50468373,3461 -279125,Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1,0,0.27114886,10088 -279180,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.2279818,12243 -279193,Cn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.8194154,366 -279199,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1C,0,0.33743122,7451 -279200,N/C(CCN1CCOCC1)=N/O,0,0.13692395,18582 -279239,Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccccn3)c2=O)cc1,0,0.3601865,6730 -279326,O=C(Nc1ccccc1)N1C(=O)C2(OCCO2)c2ccccc21,0,0.1885327,14759 -279357,CN(C)c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12,0,0.18063322,15349 -279373,CCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C,0,0.4530757,4457 -279410,O=C(O)C(O)c1ccco1,0,0.19879198,14090 -279439,CCOC(=O)C(NCc1ccccc1OC)(NC(C)=O)C(F)(F)F,0,0.16805232,16268 -279477,CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.25888115,10640 -279488,Cc1ccccc1NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F,0,0.09598318,21365 -279515,CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1,0,0.6184373,1865 -279527,CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,0,0.376077,6262 -279538,CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1,0,0.16825908,16253 -279558,CSc1nc(C)cc(OCC#N)n1,0,0.16365233,16594 -279559,Cc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1,0,0.17724833,15598 -279579,CN(C)/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O,0,0.5769035,2365 -279584,CC(C)NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.25327212,10897 -279629,CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.5247723,3141 -279644,CCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1,0,0.18265802,15203 -279657,Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1,0,0.3801907,6137 -279678,Cn1c(Cl)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.32257527,7974 -279694,C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.17896067,15473 -279699,CC(C)CC(=O)Nc1ncnc2c1C(=O)CC(C)(C)C2,0,0.075116605,22460 -279706,COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.32338288,7940 -279739,CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(O)N1C(C)=O,0,0.17575867,15715 -279742,CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O,1,0.31881753,8112 -279745,CCC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.24453703,11348 -279747,COc1cccc(C(=O)NCC(=O)n2nc(C)cc2C)c1,0,0.06126658,22951 -279755,CCCCc1c(O)nc2n(c1=O)CCS2,0,0.17079283,16060 -279806,COC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,0,0.19771399,14157 -279811,C/C(NCCN(C)C)=C(/C#N)C(N)=O,0,0.10127711,21018 -279814,CC(=O)Oc1ccccc1C1OCCN1C(C)=O,0,0.1651899,16477 -279840,COc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1OC,0,0.51387113,3325 -279852,CCOC(=O)C1CCCCN1Cc1ccc(OC)c(OC)c1OC,0,0.1544525,17254 -279856,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O,0,0.3040463,8630 -279858,CC(NC(=O)NC(N)=O)(C(F)(F)F)C(F)(F)F,0,0.07364513,22525 -279868,CC(=NCCO)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1767602,15647 -279870,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,0,0.625116,1781 -279871,O=CNC(=O)c1ccccc1C(=O)O,0,0.20237404,13875 -279946,O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21,1,0.41623008,5230 -279954,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4,0,0.28379968,9511 -280001,COc1ccc(OC)c2c1CCC2=O,0,0.37438962,6307 -280008,Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CC(O)COc1ccccc1,0,0.40125147,5589 -280101,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OCC(C)C)cc1,0,0.10637699,20718 -280111,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCCCC1,0,0.42037284,5135 -280116,Cc1ccc(C(=O)NCC(C)(C)O)cc1,0,0.15003282,17573 -280122,Cc1ccccc1CN1C2=NCCN2c2ccccc21,0,0.40013987,5620 -280140,COc1ccc2c(c1OC)C(=O)OC2c1c(O)nc(SC)n(-c2ccccc2)c1=O,0,0.33048785,7691 -280145,O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1,0,0.45825565,4339 -280169,COc1ccc(NC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.27203974,10045 -280170,N#CCCN1CCn2c1nc1ccccc12,0,0.23301552,11949 -280178,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2,0,0.7254616,895 -280190,C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21,0,0.6953585,1144 -280192,CCCCOc1ccccc1P(=O)(O)CP(=O)(c1ccccc1)c1ccccc1,0,0.41512135,5261 -280194,COc1ccccc1-n1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.11635297,20068 -280202,O=C(NC1CCCCC1)n1c(=O)oc2ccccc21,0,0.18974622,14675 -280212,NCC(CC(=O)O)c1ccc(Cl)cc1,0,0.18917453,14717 -280237,CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.35889378,6758 -280248,CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,0,0.26311275,10445 -280272,Cc1cc(O)ccc1-c1cnc2ccccc2n1,0,0.709522,1024 -280276,Fc1cc2nc(-c3ccncc3)[nH]c2cc1F,0,0.31425384,8252 -280281,O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1,0,0.2807201,9652 -280293,Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12,0,0.39199668,5821 -280309,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCN1CCOCC1,0,0.33208564,7642 -280314,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)cc1OC,0,0.1883738,14772 -280317,Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)c(C)c1,0,0.44737276,4585 -280333,COc1ccccc1C(CC(=O)Nc1nccs1)c1ccco1,0,0.3052122,8584 -280340,Cc1cc(C(F)(F)F)nn1CC(=O)NCC1CCCO1,0,0.12730817,19286 -280349,Cc1cc(C)c(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c(C)c1,0,0.23685521,11758 -280351,Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1,0,0.20207854,13897 -280353,O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,0,0.12858674,19199 -280365,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.108637094,20585 -280368,COc1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.22095622,12648 -280443,O=C(c1cncc(Br)c1)N1CCCc2ccccc21,0,0.32353634,7935 -280444,COC(=O)C(NC(=O)c1ccccc1)(Nc1nc(C)cs1)C(F)(F)F,0,0.19256046,14495 -280468,CCOc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=O)cc1,0,0.14946583,17620 -280472,CC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1,0,0.6055402,2016 -280482,CCOC(=O)NC(O)C(=O)c1cccs1,0,0.1496409,17605 -280487,CC(C)OC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.09395449,21479 -280499,O=C(NCc1ccco1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.14923127,17640 -280507,Nc1nnc(SCCOc2ccccc2)s1,0,0.19921114,14062 -280526,Nc1nc(N2CCCCC2)nc2ccccc12,0,0.44744694,4584 -280541,CSc1nncc(=O)[nH]1,0,0.12508522,19434 -280547,COC(=O)CCP(=O)(O)Cc1ccccc1CP(=O)(O)CCC(=O)OC,0,0.12349769,19550 -280573,COc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21124177,13284 -280574,COC(=O)CC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,0,0.10530578,20767 -280596,CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1,0,0.6336013,1695 -280598,COc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.40745425,5431 -280600,CCOc1nc(Oc2cccc(C(=O)O)c2)nc(Oc2cccc(C(=O)O)c2)n1,0,0.53695935,2962 -280626,CCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,1,0.80343604,438 -280627,CCCc1nnc(SCc2ccc(OCC)cc2)n1N,0,0.1709362,16049 -280641,Cc1cccc(-n2ncc3c(N)ncnc32)c1,0,0.44034466,4707 -280658,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(CSc3ccc(C)cc3)c12,0,0.17088169,16053 -280678,Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,0,0.7925795,482 -280687,Cc1ccc2c(C(=O)CN3CCCC3)c(C)[nH]c2c1,0,0.3272472,7807 -280695,Oc1ccccc1C1=Nc2ncnn2C(c2ccccc2)C1,0,0.535884,2976 -280700,Cc1ccc2c(C(=O)CN3CCN(C4CCCCC4)CC3)c(C)[nH]c2c1,0,0.37786734,6205 -280704,Cc1cccc(C)c1OCC(=O)Nn1c(C)nc2ccccc2c1=O,0,0.18571301,14957 -280732,COc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1,1,0.6319907,1713 -280733,CCOC(=O)Cn1c(=N)n(Cc2ccccc2F)c2ccccc21,0,0.41975886,5146 -280773,CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O,0,0.77526724,565 -280783,C=CCN1C(=O)CC(C(=O)NC)SC1=Nc1ccc(C(=O)OCC)cc1,0,0.24012804,11603 -280795,CN1C(=O)CC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O,0,0.316276,8191 -280798,Cc1n[nH]c(=O)nc1NCc1ccc(Cl)cc1,0,0.35486367,6870 -280808,CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,0,0.23138496,12040 -280809,CCn1cc(/C=N/O)c(C)n1,0,0.22381377,12493 -280817,COc1ccccc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCN1CCOCC1,0,0.20965669,13375 -280818,O=C(Nc1cccnc1)c1cccnc1,0,0.18738885,14839 -280840,Cc1cccc(-n2ncc(C#N)c2N)c1,0,0.33834046,7423 -280850,COc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.19537401,14294 -280862,CCc1nnc(NC(=O)c2c(O)c3c([nH]c2=O)CCCC3)s1,0,0.38082066,6113 -280882,CCCc1[nH]nc2c1C(c1cc(OC)ccc1F)C(C#N)=C(N)O2,0,0.19702332,14194 -280925,CC(C)Sc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.47698173,3961 -280937,Cc1occc1C(=O)OCC(=O)Nc1ccc(F)cc1,0,0.11981547,19815 -280954,CCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O,0,0.07400818,22513 -280968,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1,0,0.36712822,6508 -280972,C#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)=C(C)N1,0,0.5027403,3492 -280981,Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1,0,0.10874701,20578 -280984,COc1cc(C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.1362945,18623 -281010,O=C1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.34590197,7170 -281041,CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.90336406,100 -281061,CCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCC1,0,0.07051094,22654 -281074,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2O,0,0.35924262,6750 -281089,COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21,0,0.82366645,346 -281158,COc1cc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc(OC)c1OC,0,0.69906735,1107 -281164,CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12,0,0.41789502,5192 -281202,CCCNC1=C(C)C(=O)CC1,0,0.19646117,14228 -281206,COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Br,0,0.13347879,18835 -281221,COc1cccc(C(=O)CN2C3=NCCCN3c3ccccc32)c1,0,0.3874078,5941 -281225,C=C1N2CCC(CC2)C1(O)c1ccccc1C,0,0.28505322,9453 -281226,Cc1cccc(OCC(=O)OC2CN3CCC2CC3)c1,0,0.16230631,16701 -281244,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2cc(OC)ccc2OC)cc1,0,0.12939867,19127 -281246,COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1OC,0,0.15806815,17005 -281253,CC(C(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.08379021,22031 -281256,Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1,0,0.074893706,22470 -281263,COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.22177352,12609 -281278,CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O,1,0.47927892,3915 -281292,CCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.12123855,19718 -281295,COc1ccccc1N1CCN(C2CCN(C(=O)c3cccs3)CC2)CC1,0,0.18426464,15075 -281299,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2CCc1ccccc1,0,0.14201345,18183 -281301,CCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1,0,0.4899642,3734 -281302,CC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.20680149,13572 -281303,CCCCn1c(C)cc2cc(O)ccc21,0,0.3707223,6420 -281311,COc1cccc(C(=O)OC2CCCN(C)C2)c1,0,0.22744273,12277 -281317,COc1ccccc1OCC(=O)Nc1ccc(O)cc1C(=O)O,0,0.06707344,22781 -281326,O=C(COc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.2981784,8889 -281331,COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1,0,0.48595998,3804 -281332,O=C(COC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.22319734,12521 -281345,COc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1,0,0.6618503,1446 -281366,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1,0,0.69556123,1140 -281369,NC(=O)c1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1,0,0.22978508,12141 -281388,COC(=O)c1cc(Br)c(=O)n(-c2ccccc2OC)c1,0,0.32313326,7950 -281392,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9615054,6 -281410,CCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.24352227,11408 -281426,Cn1nnnc1SCC(=O)NCc1cccc(C(=O)O)c1,0,0.06710281,22779 -281466,Cc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)c(C)c1,0,0.43741718,4767 -281480,COc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC,0,0.23587427,11812 -281481,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1,0,0.15441461,17258 -281483,COc1ccc(-n2ncc3c(Nc4cccc(C)c4)ncnc32)cc1,0,0.7350812,807 -281491,CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1,1,0.36402702,6605 -281509,NS(=O)(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,0,0.16432968,16549 -281522,CC(Cc1ccccc1)[n+]1cc(/N=C(\[O-])N(C)C)on1,0,0.1919092,14537 -281540,CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N,1,0.293105,9101 -281572,Cc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,0,0.16526446,16471 -281587,N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCn1ccnc1,0,0.47843537,3932 -281595,CN(C)Cc1c(C#N)c2ccccc2n1C,0,0.29572058,8984 -281600,COc1ccc2cnn(CCOc3ccccc3)c(=O)c2c1OC,0,0.40569776,5475 -281618,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nnnn1-c1ccccc1,0,0.2762121,9847 -281620,OCCOCCNc1ncnc2c1cnn2-c1ccccc1,0,0.3735258,6338 -281639,O=C(CC1SC2=NCCN2C1=O)Nc1ccccc1,0,0.10877891,20575 -281644,O=c1[nH]cnc2cc(-c3ccccc3)sc12,0,0.41488627,5266 -281660,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1,0,0.25431153,10853 -281661,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Cl)c2)cc1OC,0,0.09477723,21444 -281665,Fc1ccccc1-c1nc(N2CCCCC2)c2ccccc2n1,0,0.8462721,271 -281686,COc1ccccc1OCc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,0,0.3709104,6413 -281707,C/C(=N\O)C(=O)NCCCn1ccnc1,0,0.1405332,18304 -281718,N#Cc1nc(COc2ccccc2)oc1N1CCCC1,0,0.27060202,10102 -281720,CC(Cc1ccccc1)[n+]1cc(/N=C(\N)[O-])on1,0,0.18742561,14837 -281740,COc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1,0,0.55101365,2765 -281759,COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1,0,0.5755184,2387 -281778,Brc1cccc(/C=N\n2cnnc2)c1,0,0.28216752,9579 -281781,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1Br,0,0.31656125,8183 -281807,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccncc1,0,0.11753983,19991 -281835,O=C(O)CC1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O,0,0.18941209,14701 -281837,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)c1,0,0.12293335,19592 -281844,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.21385522,13119 -281847,COc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.32851338,7767 -281874,O=c1[nH]cnc2c1cnn2Cc1ccccc1,0,0.3303108,7695 -281916,Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1,0,0.73285466,827 -281927,CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1,0,0.19520742,14307 -281940,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccccc1OC,0,0.5619508,2592 -281953,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.37163112,6396 -281958,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1,0,0.17136955,16015 -281964,C=CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S,0,0.13833165,18462 -281971,CCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.1425909,18131 -281983,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2,0,0.46100205,4282 -281994,CCOC(=O)c1nc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.19738722,14171 -281997,Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc12,0,0.20415035,13740 -282002,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC,0,0.70779014,1043 -282037,CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccc(C(=O)OC)cc3)N2C1=O,0,0.18485908,15024 -282045,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccc(Br)c2)no1,0,0.26791802,10211 -282048,CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21,0,0.6743603,1331 -282079,COc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(OC)c32)cc1,0,0.28220248,9575 -282084,CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12,0,0.38648403,5962 -282088,O=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.2775447,9770 -282103,CCCCCCN=C(C)c1c(O)n(CCCC)c(=O)[nH]c1=O,0,0.13968194,18365 -282113,COc1ccccc1C1C=C(c2ccc(C)cc2)Nc2nnnn21,0,0.53576124,2979 -282117,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN1CCOCC1,0,0.45441017,4429 -282120,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.085592285,21931 -282131,Cc1cccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)c1,0,0.29821968,8887 -282167,CCOC(=O)c1c(CN(C)C)n(C)c2ccc(OC(C)=O)cc12,0,0.21889801,12791 -282177,CC(=NCCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13153948,18968 -282181,Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3)c(=O)[nH]c2c1,0,0.5009445,3524 -282199,CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.09729357,21291 -282205,CC1(C)CN(O)CCN1O,0,0.24640639,11253 -282210,CCC(C)(CC(=O)N(C)CCC#N)c1ccccc1,0,0.14804605,17720 -282214,Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1,1,0.9476821,25 -282246,Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.14525189,17934 -282255,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1,0,0.1352573,18697 -282257,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1cccnc1,0,0.94556296,28 -282258,COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1,1,0.53153485,3048 -282268,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.1132388,20291 -282276,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(C)=O)c1,0,0.61971754,1847 -282278,CC(=NCc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20398247,13756 -282308,CC(C)C(=O)Nc1nnn(C)n1,0,0.08833323,21802 -282334,COc1ccc(-n2c(O)c(C(C)=NCCN3CCNCC3)c(=O)[nH]c2=O)cc1,0,0.14410836,18007 -282340,CSC1=C(C#N)C(c2ccccc2C)C(C#N)=C(N)N1,0,0.63024884,1734 -282361,Oc1ccc(Br)cc1-c1cc(-c2ccccc2F)[nH]n1,0,0.62186736,1819 -282371,CC(C)c1nc(-c2ccccn2)no1,0,0.29261312,9119 -282381,COc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1,0,0.5592147,2643 -282400,C=CCn1c(O)c(C(CC)=Nc2ccccc2NC(C)=O)c(=O)[nH]c1=O,0,0.24565575,11281 -282412,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1,0,0.09864547,21200 -282453,C=CCn1c(O)c(C(C)=NCCCO)c(=O)[nH]c1=O,0,0.081405185,22158 -282468,O=C(c1ccccc1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.1240615,19501 -282469,CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.39171636,5832 -282485,Clc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1,0,0.47274005,4043 -282503,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.12690791,19321 -282521,COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.22621657,12358 -282533,COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.18291648,15186 -282551,COC(=O)c1[nH]c2cc(OC)ccc2c1N,0,0.3330482,7602 -282553,CC(=NCCC1=CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.30644128,8542 -282566,c1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,0,0.28962785,9244 -282581,CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1,0,0.14699653,17795 -282589,COc1cccc(C2CC(c3ccccc3Cl)n3nc(N)nc3N2)c1,0,0.1844339,15058 -282598,CCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.087917574,21820 -282603,O=C(NCCC1=CCCCC1)c1ccc(=O)oc1,0,0.16778435,16297 -282608,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1,0,0.17699118,15627 -282621,Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C,0,0.54768854,2809 -282627,CC(=NCCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.11780737,19964 -282642,COc1cccc(OC)c1-c1nn2c(-c3ccco3)nnc2s1,0,0.48192245,3864 -282647,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.09869155,21196 -282684,COc1ccc(-n2c(O)c(C(C)=NCc3ccco3)c(=O)[nH]c2=O)cc1,0,0.17297016,15924 -282710,C=CCn1c(O)c(C(CC)=NCCCO)c(=O)[nH]c1=O,0,0.09417301,21468 -282764,CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21,0,0.50842893,3395 -282777,CCCCn1c(O)c(C(C)=NCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.19907096,14073 -282782,CCC(=NC1CC1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.17361955,15869 -282798,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.54969466,2786 -282805,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.45485783,4416 -282807,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)cc1,0,0.23091383,12073 -282816,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12,0,0.24908492,11099 -282824,CCOc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1,0,0.40652463,5450 -282870,CC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.2578985,10679 -282894,CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.089961424,21705 -282897,Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.8011705,448 -282902,CCCCn1c(O)c(C(C)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.12902032,19167 -282905,Fc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1,0,0.20233202,13877 -282913,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O,0,0.21905418,12777 -282914,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.12162308,19691 -282963,Cc1ccc(C)c(CSc2nnc([C@@H](N)C(C)C)o2)c1,0,0.26215625,10490 -282980,Cc1cccc(CSc2nnc(-c3ccccn3)n2N)c1,0,0.20959482,13380 -283003,O=C1CCCC/C1=C\Nc1ccccc1C(=O)O,0,0.19730131,14175 -283019,CC(C)(C)C1=Nn2c(nnc2-c2ccccc2F)SC1,0,0.36507502,6573 -283094,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1,0,0.16870907,16217 -283096,O=S(=O)(c1cccc(-c2cn3cc(Cl)ccc3n2)c1)N1CCOCC1,0,0.4088592,5401 -283104,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1,0,0.77517384,566 -283109,CCC(C)[C@H](NC(=O)NCC1CCCO1)C(=O)OC,0,0.088508606,21795 -283121,CCOCCCn1c(=NC(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.823369,350 -283126,CCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.089715734,21721 -283135,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccn2)n1C,0,0.09503543,21426 -283138,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C,0,0.2211867,12635 -283144,CN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,0,0.3691061,6462 -283171,COc1cccc(C(=O)Nc2ncc3c(n2)CC(c2ccc(OC)cc2OC)CC3=O)c1,1,0.69215107,1170 -283179,CCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.15405332,17285 -283203,CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,1,0.8112105,402 -283207,CC(=O)c1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c1,0,0.15852815,16966 -283210,COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1,0,0.6379481,1655 -283241,CN(C)c1ccc(CN(C(=O)COc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1,0,0.13019262,19065 -283243,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.21046336,13330 -283244,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2,0,0.30683017,8526 -283246,COC(=O)[C@H](C)NC(=O)Nc1ccccc1F,0,0.10719911,20668 -283248,O=C(CSc1nnc(COc2ccccc2)o1)NCCc1ccccc1,0,0.10286722,20922 -283253,CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O,0,0.13758668,18523 -283262,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1,0,0.25545543,10792 -283264,COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12,0,0.50280076,3489 -283271,CC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.11416161,20218 -283288,CCOC(=O)C1CCCN(c2nc(C)nc3c2oc2ccccc23)C1,0,0.5551736,2707 -283319,CCCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.2538948,10872 -283326,CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N,0,0.9550049,11 -283330,COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1,0,0.7039413,1076 -283340,COc1ccccc1NC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.19138111,14568 -283345,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1,0,0.13619488,18631 -283351,C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.15061945,17540 -283362,CCc1nnc2c3cnn(-c4ccccc4)c3ncn12,0,0.320428,8060 -283383,C=CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.3584947,6776 -283386,COc1ccc(CC(=O)OCc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.40245613,5555 -283387,Cc1cc(C)n(CCO)c(=O)n1,0,0.17613393,15694 -283420,N#Cc1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.6443762,1603 -283426,COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,1,0.71850824,948 -283435,Cc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.11336695,20281 -283451,COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1,0,0.7797232,550 -283453,Cc1ccc(-n2ncc3c2ncn2c(C)nnc32)cc1C,0,0.3722853,6373 -283477,CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.07529102,22447 -283480,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C23C(=O)N(C)c2ccccc23)o1,0,0.25268197,10922 -283481,CC(C)C[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.17140041,16012 -283508,CCn1nc(NC(=O)c2ccncc2)c2cc3cccc(C)c3nc21,0,0.85233605,248 -283517,CCN(CCO)Cc1cc(=O)oc2c(C)c(C)ccc12,0,0.3091376,8426 -283557,Cc1ccccc1NC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.16928332,16173 -283566,CC(C)COC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.17577219,15713 -283568,COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1,0,0.43587926,4803 -283586,COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.29649344,8952 -283592,CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1,0,0.81961983,363 -283594,O=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1,0,0.16802992,16270 -283604,CNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N,0,0.6436622,1611 -283607,Cc1ccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.20568925,13644 -283623,COCc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.22743107,12278 -283629,CCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,0,0.60776764,1994 -283670,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.23818368,11690 -283684,CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nncn32)C1,0,0.28013986,9669 -283714,CC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O,0,0.17336291,15888 -283722,Oc1[nH]c2ccccc2c1C1=NCCCC1,0,0.45570943,4387 -283739,CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1C2c1ccccc1,0,0.47724098,3956 -283771,COc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.09215793,21575 -283777,O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.58725315,2215 -283780,COc1ccc(OC)c(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1,0,0.2842588,9496 -283782,COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)C)c1,0,0.4988859,3567 -283786,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1,0,0.22692673,12309 -283795,CC1CN(c2ncnc3c2oc2ccccc23)CC(C)O1,0,0.48185778,3865 -283810,Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2,0,0.69711125,1127 -283821,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1,0,0.31405059,8260 -283844,CCOC(=O)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12,0,0.29654068,8950 -283845,COc1cc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc(OC)c1OC,0,0.42184815,5101 -283848,CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.20906185,13417 -283860,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1,0,0.29819402,8888 -283869,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1ccccc1F,0,0.18597253,14938 -283871,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1564671,17116 -283889,Cc1nc(NC(C)C)c2oc3ccccc3c2n1,0,0.70025134,1100 -283891,CCc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1,0,0.66894746,1378 -283902,O=C(CSc1ncn[nH]1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.25363415,10880 -283906,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.27774373,9763 -283918,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1,0,0.13376455,18808 -283934,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,0,0.0587466,23019 -283951,CNCc1cc2ccc(C)cc2[nH]c1=O,0,0.2993129,8842 -283955,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.10568732,20751 -283970,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(C)OC(C)C1,0,0.10667867,20701 -283981,C[C@H](NC(=O)NCCc1ccccc1)C(=O)O,0,0.10803286,20619 -283997,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,0,0.3800335,6141 -284006,CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21,1,0.9396301,34 -284011,COC(=O)[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(C)C,0,0.11835881,19918 -284016,CCOC(=O)c1cccc(NC(=O)N[C@@H](C)C(=O)OC)c1,0,0.15498155,17218 -284024,COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2C,0,0.3578676,6795 -284025,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12,0,0.49813822,3584 -284064,CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)O,0,0.0978951,21249 -284066,COC(=O)[C@@H](NC(=O)NC(C)CCc1ccccc1)C(C)C,0,0.12358289,19544 -284067,COC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(C)C,0,0.1160659,20090 -284080,Cc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1,0,0.10662855,20703 -284081,CC(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.13572738,18659 -284099,O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.19067514,14613 -284107,COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1,0,0.6437028,1610 -284114,Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.5572943,2672 -284120,OCCCNCc1cccc2ccccc12,0,0.26780263,10214 -284132,O=C1CCCc2nc(NCc3ccco3)ncc21,0,0.3651313,6571 -284154,COc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1,0,0.2878726,9320 -284163,O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1cccs1,0,0.7389524,781 -284172,CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.3118599,8351 -284177,O=C(c1ccccc1F)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.10066167,21064 -284181,Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)O)[nH]n1,0,0.21366818,13132 -284191,CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1,0,0.3060346,8556 -284200,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1,0,0.28187346,9593 -284239,Cc1ccc2[nH]c(=O)c(CN(C)C(=O)c3ccccn3)cc2c1,0,0.23382299,11910 -284253,CNC(=O)c1nnn(-c2ccccc2)c1C(=O)NC,0,0.1655246,16454 -284259,CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21,0,0.53401375,3008 -284264,CCOC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1,0,0.04754902,23253 -284268,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC,0,0.32616195,7842 -284272,CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1,0,0.2312198,12053 -284275,CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C,0,0.19043475,14628 -284299,Cc1cc(=O)n2c(C)n[nH]c2n1,0,0.16346641,16609 -284301,COc1ccccc1-c1nnc(NC(=O)C(C)C)s1,0,0.22514725,12426 -284320,CC(=O)NCCN=C(C)c1sc2ccccc2c1O,0,0.31329527,8283 -284351,COc1ccc(CCNC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1OC,0,0.58285844,2277 -284359,O=C(NCCNC(=O)C(F)(F)F)c1ccncc1,0,0.11653068,20047 -284372,Cn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.36314547,6635 -284401,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2,0,0.23900723,11657 -284408,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.23498741,11849 -284423,CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1,0,0.13539156,18688 -284431,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccc(Br)o3)[nH]c2c1,0,0.44145736,4688 -284435,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2OC)n1CC,0,0.10573927,20748 -284437,CCC1(CC)C(=O)NC(=Nc2cccc(C(F)(F)F)c2)NC1=O,0,0.21074077,13315 -284439,COc1ccc2c(c1)C(NC(C)=O)C(=O)N2C,0,0.17216219,15974 -284447,CC(C)(C)C(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.32489553,7892 -284448,CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(OC)c1,0,0.14231354,18157 -284453,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccc1OC,0,0.22641456,12334 -284457,COCCCN(Cc1ccccn1)S(=O)(=O)Cc1ccccc1,0,0.114989966,20163 -284461,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)N(C)C)o1,0,0.07115604,22629 -284469,Cc1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C,0,0.26022613,10573 -284477,O=C(CSc1nc2ncccc2[nH]1)c1ccc(F)cc1,0,0.3606387,6713 -284505,Cn1c(=O)c2c(nc(NC(Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O,0,0.4472603,4587 -284519,CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.13687743,18586 -284520,Cc1[nH]c2ccccc2c1CC(=O)O,0,0.1678458,16290 -284535,O=C(NCCCN1CCOCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.1108496,20445 -284540,CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4)cnn23)c1N,0,0.78641015,513 -284568,C=C(C)CSc1nc2ncccc2[nH]1,0,0.24694474,11227 -284576,COc1ccc(/C=N/n2c(N)nc3ccccc32)cc1OC,0,0.62943643,1741 -284616,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)cc1,0,0.3458508,7171 -284627,COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1,0,0.5409465,2918 -284650,COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1OC,0,0.13320024,18862 -284654,CCc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1,0,0.6198881,1843 -284655,Cc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)n[nH]1,0,0.6489321,1559 -284658,CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1,0,0.19872846,14095 -284664,COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C)c2)n1,0,0.33264998,7622 -284669,COc1cccc(-c2noc(CCC(=O)Nc3cccnc3)n2)c1,0,0.16143908,16760 -284677,Cn1c(N)c(C(=O)NCc2ccccc2Cl)sc1=S,0,0.2363743,11789 -284682,COC(=O)Cc1nnc(NC(=O)c2ccccc2)s1,0,0.19794643,14144 -284696,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2c(C)cccc2C)o1,0,0.13312115,18870 -284699,NC(=O)CC1(CC(=O)O)CCCCC1,0,0.093458846,21511 -284744,COc1ccc(CCn2c(NCc3ccco3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.4051921,5488 -284762,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.22921595,12176 -284781,CC1CCc2nc(N)c(C#N)c(-c3ccncc3)c2C1,0,0.6807639,1267 -284820,CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1,0,0.7408367,765 -284824,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21,0,0.7395685,773 -284836,COc1ccc(CNC(=O)c2ccc(=O)oc2)cc1OC,0,0.11885788,19879 -284841,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.30848715,8448 -284851,CC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O,0,0.17773546,15560 -284866,Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.5287734,3084 -284868,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC(C)O1,0,0.2260116,12366 -284896,COc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O,0,0.3292874,7736 -284917,COc1cccc(-c2noc(-c3cccs3)n2)c1,0,0.29873824,8864 -284926,COc1cc(-c2nnc3sc(-c4ccncc4)nn23)cc(OC)c1OC,0,0.5519813,2752 -284927,CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1,0,0.1834288,15145 -284947,Cc1nn(C/C(C#N)=N\O)c(C)[n+]1N,0,0.19349921,14426 -284960,COc1ccc(CN2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1,0,0.4507179,4507 -284973,C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.46701148,4163 -284974,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc(C)c1)CC2,0,0.3684174,6480 -284984,CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1,0,0.9097711,89 -284993,CC(C)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.45705178,4357 -285036,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.1917461,14545 -285057,NC(=O)C1CCN(C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.09557899,21386 -285062,COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c1OC,0,0.34014973,7368 -285074,COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1,0,0.094762415,21447 -285081,CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.04994771,23222 -285095,CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O,0,0.2300805,12124 -285099,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccnc1,0,0.1078464,20632 -285111,COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2C1c1cccc(Cl)c1,0,0.5857052,2237 -285112,O=C(CCCc1nc(-c2ccccc2Cl)no1)NCc1cccnc1,0,0.13406919,18779 -285116,Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1,0,0.500643,3532 -285121,COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)c(Cl)c1,0,0.5774712,2357 -285130,COc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3,0,0.6234105,1801 -285134,Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.123721376,19525 -285137,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.48324347,3844 -285148,CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1,0,0.6755048,1321 -285161,COc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0,0.22767448,12261 -285183,Cc1ccc(C2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1,0,0.6574293,1487 -285186,COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1OC,0,0.1183266,19923 -285194,Cc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1,0,0.30692914,8518 -285205,CCCCn1c(O)c(C(CC)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.10259813,20935 -285214,COCCn1c(C(C)C)nc2oc3ccccc3c(=O)c2c1=O,0,0.33319867,7595 -285233,CCN(CC)c1ccc2nonc2c1N,0,0.33680826,7475 -285248,COc1cc(-c2nnc(SCC#CCO)o2)cc(OC)c1OC,0,0.2430809,11429 -285268,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2F)n(C)c1=O,0,0.13919099,18400 -285291,COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2,0,0.44763756,4580 -285293,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1,0,0.18449919,15052 -285332,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCc4ccccc43)=N2)cc1,0,0.32522008,7881 -285344,O=C(O)CC1SC(=O)N(Cc2ccccc2)C1=O,0,0.19518204,14309 -285357,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.2923826,9126 -285380,COc1ccccc1CNc1nc2nc(C)c(C)c(=O)n2[nH]1,0,0.2666911,10258 -285388,COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccc2F)cc1,0,0.13181451,18951 -285392,Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1,0,0.6963652,1136 -285399,COc1cc(-c2noc(-c3cccc(Cl)c3)n2)cc(OC)c1OC,0,0.54139763,2911 -285447,Cc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.42171758,5104 -285463,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.198645,14105 -285466,COc1cc(OC)c(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)cc1OC,0,0.29605958,8969 -285472,CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1,0,0.815143,385 -285478,COc1ccc2nc(NCc3ccccc3)[nH]c2c1,1,0.6114649,1948 -285482,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.35031617,7019 -285485,CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1OCC,0,0.20045939,13989 -285500,CCCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.3078718,8472 -285559,Cc1cc(C)c2c(CN3CCN(CCO)CC3)cc(=O)oc2c1,0,0.38720343,5946 -285573,CCCCn1c(NCc2ccccn2)nc2ccccc21,0,0.35670394,6820 -285579,CC(=O)Nc1ccccc1OP1(=O)COc2ccccc2OC1,0,0.26038417,10571 -285587,Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.5701098,2463 -285597,Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCCC3,0,0.30159748,8741 -285608,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccncc1,0,0.28888947,9277 -285611,COc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.33030903,7696 -285616,Cc1cc(N2CCCCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.7183958,951 -285646,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(C)C2,0,0.534659,2997 -285647,Cc1ccc2c(c1)c1ncn(CCC3=CCCCC3)c(=O)c1n2C,0,0.38712654,5947 -285661,Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)n1,0,0.3815088,6088 -285673,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1,0,0.13007717,19075 -285676,CCCC(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.11503954,20158 -285680,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)O)CC1,0,0.086948395,21868 -285693,Cn1c(=O)[nH]c(=O)c2[nH]c(CN3CCN(C(=O)c4ccco4)CC3)nc21,0,0.07619248,22410 -285699,CCCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.54326093,2888 -285703,Cn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21,0,0.45554245,4399 -285707,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.29495493,9015 -285719,COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1OC,0,0.28531748,9439 -285723,CSc1ccc(CNC2CN3CCC2CC3)cc1,0,0.17983769,15410 -285732,CC1CCc2nc(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1,0,0.429632,4935 -285751,CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2,0,0.64750165,1570 -285754,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1,0,0.28688926,9370 -285756,COC(=O)c1cc(NCc2ccccc2F)ccc1N1CCOCC1,0,0.2984965,8873 -285761,COCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2241114,12479 -285774,COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1,0,0.6538849,1521 -285782,O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCOC1,0,0.30619678,8552 -285795,CCN1c2nc3ccccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C,0,0.30066207,8780 -285798,Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5083398,3397 -285803,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1,0,0.18476745,15031 -285804,O=S(=O)(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1,0,0.3850489,5998 -285811,COc1ccc(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1Cl,0,0.7318741,834 -285822,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1,0,0.4420433,4671 -285827,COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.30789638,8470 -285890,CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1,0,0.15141189,17466 -285891,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(F)cc2)N1CC1CCCO1,0,0.49748394,3599 -285904,COc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1,0,0.5814146,2304 -285921,Cc1ccc(-c2noc(CCCC(=O)N3CCOCC3)n2)cc1,0,0.08989986,21710 -285942,COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1,0,0.15288645,17370 -285964,CCn1c(C)cc2c(c1=O)C(c1ccncc1)C(C#N)=C(N)O2,0,0.43184054,4889 -285995,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccccc1,0,0.6953006,1145 -285998,COc1ccc(C2CC(=O)Oc3cc(C)cc(C)c32)cc1,0,0.5894496,2180 -286002,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(Cl)cc2)c1,1,0.9314346,49 -286022,COc1ccc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.6884865,1202 -286040,COc1cc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC,0,0.6593832,1463 -286056,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1,1,0.8684625,184 -286057,C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCCCCC,0,0.55955344,2638 -286085,CCOC(=O)C1C(C(C)=O)=C(c2ccccc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.47926468,3916 -286087,OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1,1,0.9368678,42 -286134,Cc1ccc(N)cc1C,0,0.23481952,11860 -286162,Cc1ccc(C(CC(=O)NCc2ccco2)c2ccc(OC(C)C)cc2)cc1,0,0.6306546,1729 -286219,CC(C)N(C)C1=CC(=O)C(N(C)C(C)C)=CC1=O,0,0.2837732,9512 -286229,CCOC(=O)/C=c1/s/c(=C/c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1,0,0.5836171,2266 -286233,O=C1OCCN1N=Cc1ccco1,0,0.09510219,21424 -286238,Fc1ccc(CSc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.27335426,9987 -286264,CN1C(=O)CCC2(C)C1=CCC1C2CCC2(C)C1CCC2(C)O,0,0.65363365,1524 -286266,O=C(Oc1ccccc1)c1ccccc1,0,0.320689,8045 -286271,O=C1NC(=O)/C(=C\c2ccc(Cl)cc2Cl)N1,0,0.64044607,1637 -286287,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1,1,0.42995575,4929 -286338,O=C(Nc1ccc(Cl)cc1)OCCN1CCOCC1,0,0.23676337,11763 -286339,Nc1cc(SCc2ccc([N+](=O)[O-])cc2)ncn1,0,0.32124874,8028 -286369,CCOC(=O)Cn1cnc(C)c1,0,0.14203814,18180 -286405,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2)cc1,0,0.4165382,5220 -286416,Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.55605567,2691 -286455,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c1,0,0.061926022,22929 -286467,CC(O)(Cc1ccccn1)Cc1ccccn1,0,0.20763963,13512 -286468,CCC(O)(Cc1ccccn1)Cc1ccccn1,0,0.2657782,10311 -286488,O=[N+]([O-])c1ccc(CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.4548167,4419 -286494,NC(=O)C1(Nc2ccc([N+](=O)[O-])cc2)CCCC1,0,0.18791106,14804 -286517,O=C(c1ccc(Cl)cc1Cl)N1CCOCC1,0,0.109551,20525 -286536,COc1ccc(CN(C)C(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1OC,0,0.44420716,4638 -286547,Cc1ccc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.34945735,7048 -286561,COc1ccc2[nH]cc(CCNC(=O)CC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c2c1,0,0.06662604,22800 -286598,CCC1(C)COC(c2ccc(OC)c(OC)c2)OC1,0,0.16611761,16420 -286604,CC(C)CN1CC(C)C(=O)NC1=S,0,0.21858633,12820 -286608,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(Cl)c1O,1,0.56661934,2523 -286639,CN[C@H](C)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.24055971,11581 -286652,Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1,0,0.9179467,77 -286660,CN(C)c1ncnc2c1ncn2C1CCCO1,0,0.2488303,11115 -286693,CCC1(C)COC(c2ccc3c(c2)OCO3)OC1,0,0.138718,18429 -286695,Cc1ccc(C(=O)Cc2ccccc2)c(O)c1,0,0.42587265,5007 -286729,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.12616022,19363 -286746,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.1779517,15546 -286750,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.19782378,14149 -286752,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.15002565,17574 -286762,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1cc(C)on1,0,0.12739082,19280 -286764,Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1,0,0.86673546,190 -286788,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11858873,19896 -286810,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccccc1F,0,0.9328829,46 -286873,CN=C(Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.24171409,11504 -286937,CCCCCCN(C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.1415998,18222 -286940,CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)O)O[C@]23CCCO3)C1,0,0.47403955,4016 -286941,CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(NC(C)=O)cc3)C12C#N,0,0.3136805,8269 -286942,Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)c(Cl)c1,0,0.3704347,6430 -286946,CCCN1Cc2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2C1=O,0,0.14438206,17990 -286952,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.18226992,15228 -286953,COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1,0,0.33689427,7472 -286954,Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.5195878,3223 -286983,C/C=C/C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.47610557,3981 -286990,O=C(Cc1cccs1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.25623003,10747 -286994,COc1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@H]2OCc2ccccc2)cc1,0,0.462414,4258 -287014,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.07772434,22350 -287017,CCOc1cc2[nH]c(=S)n(CCCN3CCN(C)CC3)c(=O)c2cc1OCC,0,0.40484443,5497 -287020,COc1ccc2cc(C[C@@H]3CC[C@@H](CNC(N)=O)O3)ccc2c1,0,0.17053269,16091 -287056,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc2ccccc2c1,0,0.2802475,9665 -287078,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1ccccc1,0,0.19837755,14115 -287086,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.10146974,21003 -287091,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.0969219,21316 -287092,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.14786631,17736 -287093,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.08821592,21808 -287102,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.15287782,17371 -287120,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.16656011,16395 -287121,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.15441841,17256 -287124,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.08588907,21915 -287133,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.5673479,2511 -287135,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.2513723,10994 -287157,CCCCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.18908684,14720 -287162,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07524681,22452 -287183,COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(OC)c1,0,0.2361854,11800 -287188,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.20105134,13952 -287190,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.1313985,18976 -287211,CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3,0,0.5520124,2750 -287235,CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)no1,0,0.5006954,3528 -287236,CCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1,0,0.15188152,17432 -287322,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1,0,0.074037105,22511 -287339,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.06579963,22824 -287371,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C(=O)N1CC3,0,0.068924315,22716 -287376,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.13034593,19053 -287377,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.07490106,22469 -287379,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.18439783,15064 -287394,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC3)cc2)c1,0,0.90389377,98 -287395,COc1cc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2cc1OC,0,0.90171874,101 -287396,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1,1,0.9298718,51 -287403,Cc1nc(Nc2ncc3c(n2)CC(C)(C)CC3=O)nc2ccccc12,0,0.5697959,2470 -287409,C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1,0,0.39961204,5633 -287414,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07455558,22484 -287417,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08907871,21751 -287439,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O,0,0.13187888,18943 -287444,CCCCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O,0,0.17011532,16115 -287456,CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.3032693,8671 -287465,COC(=O)C(C(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)CCl,0,0.54776394,2807 -287466,COc1ccc(CN2CC(COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1,0,0.54719,2816 -287489,COc1cc(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)cc(OC)c1,0,0.28026804,9664 -287492,CCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O,0,0.3489361,7066 -287500,CC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O,0,0.5383128,2951 -287511,C[C@H]1NS(=O)(=O)c2ccc(Br)cc2O[C@H]1c1ccccc1,0,0.38779086,5929 -287551,COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(C)oc(=O)c21,0,0.42119524,5117 -287569,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3547947,6873 -287656,CN(C)c1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccc(Cl)cc2)cc1,0,0.6796546,1277 -287666,Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1C,0,0.5733434,2424 -287668,COc1ccc(OC)c(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)c1,0,0.16456513,16529 -287678,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1,0,0.19407754,14376 -287692,COc1ccccc1-c1noc(CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)n1,0,0.55776,2661 -287714,Cc1nc2c3c4c(sc3n3c(SCC(=O)NCc5ccco5)nnc3n2n1)COC(C)(C)C4,0,0.49016613,3730 -287729,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.36130384,6694 -287755,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.2590208,10628 -287764,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.5845366,2250 -287792,CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,0,0.8580857,219 -287801,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21,0,0.10744624,20658 -287808,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(Cl)cc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.17425492,15822 -287811,CCN1C(=O)[C@H]2[C@H]3CN=C(SCC(=O)c4ccccc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.13820983,18472 -287827,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C#N)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.044991206,23294 -287829,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C(=O)OC)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.094372995,21459 -287830,CCN1C(=O)[C@H]2[C@H]3CN=C(SCC(=O)c4ccccc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.10075207,21056 -287841,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21,0,0.17784758,15550 -287843,COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@](Cc4ccccc4)(C(=O)OC)N23)cc1,0,0.16108488,16793 -287859,COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1,0,0.2262839,12347 -287860,CCN(CC)CCOC(=O)c1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.19754687,14166 -287861,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1,0,0.22820206,12234 -287869,COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2,0,0.6487608,1563 -287880,O=c1ccc2ccc(O)cc2o1,0,0.2891148,9269 -287882,CC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C,0,0.20571701,13639 -287883,CN(C(=O)C=Cc1ccccc1)c1ccccc1,0,0.63395566,1691 -287885,O=C(O)C(CCc1ccccc1)(Cc1ccccc1)C(=O)O,0,0.41118252,5351 -287886,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,0,0.3205368,8056 -287897,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(O)CCC12,0,0.41061318,5363 -287921,CN(C)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,0,0.4496108,4534 -287926,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,0,0.40976772,5382 -287960,CC12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2=O,0,0.15737972,17051 -287977,Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1,0,0.6717173,1352 -287989,O=C(Nc1ccc2c(c1)C(N1CCOCC1)c1ccccc1-2)C(F)(F)F,0,0.46484005,4213 -288014,O=C1OC(c2ccc(O)cc2)(c2ccccc2O)c2ccccc21,0,0.8403324,291 -288030,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.31766555,8151 -288032,CC(=O)c1cc2c(cc1C)CCCC2(C)C,0,0.2663982,10270 -288033,CC(=O)Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C,0,0.34134322,7323 -288045,Oc1cccc(CCc2ccccn2)c1,0,0.28488582,9459 -288050,c1ccc2c(c1)ccn2CCCN1CCCCC1,0,0.301241,8749 -288066,CCOC1=C(N2CC2)C(=O)C(OCC)=C(N2CC2)C1=O,0,0.27306727,10001 -288084,COc1ccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(OC)c1,0,0.12402106,19503 -288113,CC(C)OCCCNc1nc2c(cnn2C)c(=O)[nH]1,0,0.24372531,11393 -288138,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)COCC(=O)O,0,0.05632034,23087 -288139,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(C)O,0,0.3991693,5641 -288158,CNC(=O)Oc1ccccc1C1CCCCC1,0,0.23769256,11714 -288164,CC(C)CNc1ncnc2[nH]ncc12,0,0.22913523,12182 -288186,O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.21411924,13100 -288187,CCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C,0,0.37861106,6185 -288203,CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(Cl)cc1Cl,0,0.0702093,22673 -288219,CCCC1OP(=O)(Nc2ccccc2)OCC1CC,0,0.2758005,9865 -288225,CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1,0,0.4887632,3759 -288228,CC(Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24173152,11502 -288263,CC(=O)Nc1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2,0,0.81542605,384 -288267,O=C(OCCN1CCCC1)C(O)(c1ccccc1)c1ccccc1,0,0.29705945,8932 -288274,COC1=CC(=O)OC(C)(c2ccccc2)C1,0,0.28180352,9600 -288279,O=C1CCN(Cc2ccc(Cl)cc2Cl)C(=O)N1,0,0.3444811,7217 -288292,O=c1[nH]c2cc(Cl)c(Cl)cc2o1,0,0.36879066,6468 -288314,CCOC(=O)c1c(-c2ccccc2)c[nH]c1C,0,0.38917854,5899 -288323,NP(=O)(Oc1ccccc1)c1ccccc1,0,0.31753093,8153 -288340,O=c1[nH]c2ccc(Br)cc2o1,0,0.28903612,9272 -288351,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.12959169,19115 -288377,Cc1cc(C(=O)c2ccccc2)cc(C)c1O,0,0.43262854,4870 -288385,COc1cccc(CC(=NO)c2cccc(OC)c2)c1,0,0.32817897,7781 -288392,C=CCN(CC=C)c1ncnc2[nH]ncc12,0,0.30463895,8606 -288444,Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C,0,0.26821062,10202 -288485,OCCN1CCSC1=S,0,0.22113666,12636 -288536,Nc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O,0,0.77933836,552 -288537,CC1=CC(C)(C)NC(=S)N1CCO,0,0.22377068,12496 -288543,COc1ccc(C=NNc2nc3ccccc3s2)cc1,0,0.7408428,764 -288549,O=[N+]([O-])c1cc(-c2cccnc2)n[nH]1,0,0.22858468,12207 -288567,COc1ccc(C=C2NC(=S)NC2=O)cc1,0,0.47234005,4055 -288608,O=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1,1,0.8432085,280 -288623,Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.33151472,7658 -288631,Nc1ccc2ccccc2c1C(=O)c1ccccc1,0,0.68974817,1189 -288650,S=c1[nH]c2cnc(Cl)nc2[nH]1,0,0.24583007,11271 -288662,O=C(NCCOc1ccccc1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.11977658,19817 -288678,O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.42307293,5077 -288685,OCC1(CO)CCCC(CO)(CO)C1O,0,0.19824341,14124 -288687,Cc1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1,0,0.3926869,5799 -288701,COc1cc2c(cc1OC)C1c3ccc(OC)c(OC)c3OCC1(O)C2,0,0.5466529,2827 -288709,CC(=O)Nc1cccc2ccc(O)cc12,0,0.2850117,9454 -288712,O=C(COc1ccccc1)c1ccccc1,0,0.37864113,6183 -288721,Cc1cccc(C)c1OC(=O)c1ccccc1,0,0.3451123,7197 -288722,CC(=O)c1cc(C)c(OC(=O)c2ccccc2)c(C)c1,0,0.3315435,7656 -288750,CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,0,0.18700568,14862 -288767,CCOC(=O)C1=C(C(=O)OCC)c2ccc(OC)c(OC)c2C1,0,0.34906754,7061 -288774,Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1,1,0.57501423,2395 -288781,OCCNCc1cccc(-c2ccccc2)c1O,0,0.35285807,6934 -288786,CCOC(=O)c1[nH]c(=S)n(Cc2ccccc2)c1C(=O)OCC,0,0.31893933,8106 -288822,COc1ccc(CNCCS(=O)(=O)NN2CCOCC2)cc1,0,0.20028341,14005 -288827,C[C@@H]1CN[C@H](CCO)/C1=C\c1ccccc1,0,0.37206754,6382 -288832,C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO,0,0.17939666,15442 -288833,CC(C)(C)S(=O)(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO,0,0.2743385,9942 -288868,C[C@@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.16392955,16572 -288871,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@@H]1CCO,0,0.38170788,6082 -288875,CC(C)(C)S(=O)N1Cc2cc(CO)ccc2[C@@H]1CCO,0,0.2347825,11865 -288919,O=[N+]([O-])c1ccc(C=NN2CCCCCC2)cc1,0,0.30874708,8438 -288927,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1C(C)C,0,0.1306715,19026 -288930,CCCCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.15121125,17489 -288950,O=[N+]([O-])c1cc(C=NN2CCCCCC2)ccc1Cl,0,0.24435112,11362 -288960,Cc1ccc(C(=O)C=Cc2cccc(C)c2)cc1,1,0.929334,54 -288965,COC(=O)c1ccc(Cn2cnc3c(Cl)ncnc32)cc1,0,0.43335918,4857 -288994,CCCC(C)CC1(CCO)C(=O)NC(=S)NC1=O,0,0.07353558,22531 -289013,CCOC(=O)C(Cc1ccnc2ccccc12)=NO,0,0.21374358,13123 -289017,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,0,0.4465801,4600 -289024,NC(=O)c1ccc(=O)n(C2OC(CO)C(O)C2O)c1,0,0.16922425,16178 -289027,c1ccc(Oc2ccccn2)cc1,0,0.20911634,13414 -289042,Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.5039514,3473 -289070,O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12,0,0.7641488,624 -289097,S=P1(Oc2ccccc2)Nc2ccccc2N1,0,0.28546208,9425 -289108,Cn1c(SCc2ccccc2)nccc1=O,0,0.10134271,21011 -289121,COc1cc2c(Cc3ccccc3)cncc2cc1O,0,0.63058966,1731 -289137,N#Cc1ccc(NC(=O)NN2CCCCCC2)cc1,0,0.16246115,16690 -289142,COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC,0,0.22320633,12520 -289148,CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0,0.3747142,6300 -289150,O=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)cc1,0,0.12355456,19546 -289158,Cc1ccccc1-c1nnc(-c2cccc3ccccc23)o1,0,0.67741454,1301 -289172,CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O,0,0.33822227,7425 -289203,NC(=O)C1(C(=O)O)OC1(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.36547142,6559 -289205,O=C(O)c1c2cc(Br)ccc2nc2[nH]c(=O)[nH]c(=O)c12,0,0.2178303,12867 -289209,COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2,0,0.78020877,547 -289231,Oc1ccc(CCN2CCCCC2)cc1,0,0.30288312,8686 -289255,O=C1NC(=O)C(=Cc2ccco2)C(=O)N1,0,0.25575447,10772 -289257,O=C(CC(=O)N1CCOCC1)N1CCOCC1,0,0.072713494,22557 -289258,CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1,0,0.43537885,4811 -289272,CC1(O)CC(C)(C)C(C#N)C(=O)N1,0,0.3236605,7927 -289317,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1,0.71374935,992 -289349,C1=C[C@H]2CC[C@@H]1N(c1ccccc1)O2,0,0.2618038,10507 -289368,CN(C)CCN1C(=O)CCC2(C)C1=CCC1C2CCC2(C)C1CCC2(C)O,0,0.5985701,2093 -289386,CCC1(CCC(C)C)C(=O)NC(=S)NC1=O,0,0.049105197,23233 -289455,NN=C1c2ccccc2-c2ccc(N)cc21,0,0.61304265,1929 -289460,CCCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.42896748,4951 -289463,CCCCn1cnc2c(SCc3cccc(F)c3)nc(N)nc21,0,0.4643114,4220 -289477,O=P(Oc1ccc(Cl)cc1)(N1CC1)N1CC1,0,0.2649481,10361 -289485,CC(C)c1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.42994702,4930 -289500,O=C(NNCc1ccccc1)c1ccccc1,0,0.17737067,15588 -289517,Cc1ccc(Nc2ncc3c(=O)[nH][nH]c(=O)c3n2)cc1,0,0.42412376,5049 -289523,CCC(C)Cn1cnc2c(SCc3ccccc3F)nc(N)nc21,1,0.41267496,5313 -289531,CN1C(=O)NC(=O)C1c1ccccc1,0,0.13615718,18632 -289551,CC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.26024327,10572 -289552,Cc1cc(N)ncc1[N+](=O)[O-],0,0.18948466,14697 -289595,Nc1ncc2[nH]c(N)nc2n1,0,0.19135767,14571 -289596,Nc1nc(SCc2ccc(Br)cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.5218481,3193 -289648,CCOC(=O)c1nn(C)c(=S)n(C)c1=O,0,0.23645006,11786 -289658,Nc1ccc2c3c(cccc13)-c1ccccc1-2,1,0.84056044,290 -289675,CCCCOC(=O)C1C2CCC(O2)C1C(=O)OCC,0,0.14425546,17999 -289688,Nc1[nH][nH]c(=O)c1N=Nc1ccccc1,0,0.24925384,11090 -289901,CC(=O)C1=CN(Cc2ccccc2)CCC1=O,0,0.17371754,15865 -289910,CCCCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC,0,0.15534131,17195 -289915,CC(=O)C1=CN(CC2CCCCC2)CCC1=O,0,0.13058202,19030 -289918,COC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O,0,0.20446615,13717 -289930,Cc1ccc(S(=O)(=O)N2CCC(=O)CC2c2ccccc2)cc1,0,0.31091532,8380 -289936,ClCCn1cnc2c(SCc3ccccc3)ncnc21,0,0.1625385,16681 -289979,CSc1nc(O)c(Nc2ccccc2)c(=O)[nH]1,0,0.3143638,8247 -289995,CCOC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.25873065,10643 -289999,Cc1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1,0,0.33340502,7587 -290015,Clc1ccc(CSc2cnnc3ccccc23)cc1Cl,0,0.58759683,2208 -290020,Cn1c(=O)c2[nH]c(N=NN3CCCCC3)nc2n(C)c1=O,0,0.22840048,12219 -290027,O=c1[nH]c2nc(Cl)nc(Cl)c2[nH]1,0,0.19343355,14430 -290039,CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1Cl,0,0.32803047,7786 -290055,CC(=O)C1(O)C(C)CC2C3CC(F)C4(O)CC(O)CCC4(C)C3CCC21C,0,0.4478864,4572 -290056,CC(=O)OCC=C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0,0.38202342,6071 -290066,Cn1c(=O)c2[nH]c(NN=Cc3ccc(F)cc3)nc2n(C)c1=O,0,0.4032109,5539 -290088,Cc1cc2c(cc1C)NC(C)CC(=O)N2,0,0.31014848,8404 -290104,C(=NOCCc1ccccc1)c1ccccn1,0,0.26537582,10326 -290105,COc1ccc(C)cc1NS(=O)(=O)c1ccccc1,0,0.34336504,7255 -290136,CC(C)CC1(C2CCCC2)NC(=O)NC1=O,0,0.17316079,15904 -290162,O=C(Cc1ccccc1)NN=Cc1ccccc1,0,0.3294094,7733 -290171,CC(=NO)C1CCC2C3CCC4=CC(=NO)CCC4(C)C3C(O)CC12C,0,0.39096805,5848 -290188,Cc1ccc(C(=O)C2CC2)cc1C,0,0.19437313,14361 -290193,O=C1C2CC=CCC2C(=O)N1c1nccs1,0,0.1681273,16260 -290201,Cn1c(=O)[nH]c(N)c(Br)c1=O,0,0.17080864,16058 -290208,O=C(NN=Cc1ccccc1O)C1CC1,0,0.3069324,8517 -290231,Cc1ccc(NC2(C#N)CCN(Cc3ccccc3)CC2)cc1,0,0.50970113,3377 -290249,O=[N+]([O-])c1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1,0,0.59947246,2084 -290257,CC(C)NC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.18205412,15248 -290280,Nc1ccc2c(c1)Cc1c(F)cccc1-2,0,0.64508146,1597 -290286,CC1CC2C(C(O)CC3(C)C(O)CCC23)C2(C)CCC(=O)C=C12,0,0.54511523,2855 -290291,O=C(c1ccccc1)c1ccc[nH]1,0,0.23152678,12033 -290299,O=[N+]([O-])c1ccc(NN=Cc2cccc([N+](=O)[O-])c2)cc1,1,0.5305361,3063 -290309,O=[N+]([O-])c1cccc(Oc2ncccc2[N+](=O)[O-])c1,0,0.38117987,6101 -290328,CC(=O)Nc1c(Cl)cc2c(c1Cl)C(=O)c1ccccc1-2,0,0.72512895,899 -290331,ClCCN(CCCl)c1ccc(C=Cc2ccncn2)cc1,1,0.8932896,125 -290334,c1ccc(-c2cn3ccccc3n2)cc1,0,0.40442097,5507 -290352,CC(C)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.12926401,19143 -290355,CC(C)(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.19862422,14108 -290377,Cc1ccncc1CNC(=O)c1ccccc1,0,0.09106339,21637 -290390,CN1OC[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.83251786,311 -290392,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2cc(Cl)cc(Cl)c2)c1,0,0.8270578,333 -290400,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1,0,0.4651047,4206 -290401,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1,0,0.43684536,4782 -290402,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2S(=O)(=O)c2ccccc2C)c1,0,0.5093898,3382 -290430,Cc1ccccc1CN1Cc2cnnn2-c2ccccc2C1C#N,1,0.62189597,1817 -290444,COc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1,1,0.51316357,3332 -290465,COCC(=O)N1Cc2ccccc2-n2nncc2C1,0,0.14215128,18173 -290496,CCCCN1C(=O)C(C(=O)OCC)CC2=C1CCCC2=O,0,0.1319709,18936 -290497,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.20734565,13527 -290513,CC12CCC(C(N)C1=O)C2(C)C,0,0.21970324,12733 -290515,COc1ccc(-c2cc(=NCCCCCC(=O)O)c3cc(C)ccc3o2)cc1,0,0.71955895,934 -290517,CCN1C(=O)[C@H]2[C@H]3CN=C(SC)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.043526135,23311 -290522,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)C(=NC)N21,0,0.104267694,20843 -290542,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2C1=NC1CCCCC1,0,0.18267584,15200 -290571,COC(=O)C(Cc1ccc(O)cc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.091080606,21634 -290574,COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.06396261,22867 -290601,Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,1,0.72007996,928 -290613,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12,0,0.8128776,395 -290644,NC(=O)c1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12,1,0.18905422,14724 -290687,C#CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.38067302,6118 -290689,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H]1c1ccccc1Br,0,0.5320872,3034 -290693,C#CCN1C=CC(=O)[C@@H](OC(=O)NCCC)[C@H]1c1ccccc1Br,0,0.32824972,7778 -290694,O=[N+]([O-])c1cccc(COc2cccc(CO)c2)c1,0,0.39075035,5853 -290698,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCCC2)cc1,0,0.4101323,5372 -290700,O=[N+]([O-])c1cccc(COc2cccc(CN3CCCCC3)c2)c1,0,0.48396835,3832 -290741,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)C1CCCCC1,0,0.13014576,19070 -290799,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C2=S)cc1,1,0.9352615,44 -290814,CC(=O)Nc1n[nH]c(=S)s1,0,0.20103116,13955 -290815,Cc1cc(=O)[nH]c(NN=Cc2c(Cl)cccc2Cl)n1,0,0.47562018,3987 -290838,CCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.24826555,11155 -290895,O=CN/C=C/c1cccc(O)c1,0,0.54570764,2847 -290904,CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5030339,3485 -290952,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,0,0.418665,5172 -290955,N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O,1,0.48050806,3895 -290987,Cc1csc(N2C(=O)C3C4CCC(O4)C3C2=O)n1,0,0.21761867,12874 -291055,COc1ccccc1C=C1SC(=S)NC1=O,0,0.66934836,1374 -291067,O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O,0,0.58509266,2244 -291068,CNC1(c2ccc(F)cc2)CCCCC1,0,0.26077494,10549 -291069,Nc1c(Cl)ncnc1Nc1ccc(C(=O)O)cc1,0,0.31068856,8386 -291073,Cc1nnc2c3ccccc3ccn12,0,0.18277945,15191 -291074,CC(=O)c1cccc(OC(=O)c2ccccc2)c1,0,0.24393842,11385 -291081,O=C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.4398442,4720 -291087,O=C(O)c1nnsc1-c1csnn1,0,0.13233554,18918 -291140,CC(=O)Nc1cc(C)ns1,0,0.16733882,16335 -291173,O=C(CCCC(=O)NN=Cc1cccc(O)c1)NN=Cc1cccc(O)c1,0,0.43383187,4842 -291191,COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C2C)OCO4)cc1,1,0.8904565,137 -291220,Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO,0,0.81820107,368 -291252,O=c1nc(NO)ccn1C1CCCO1,0,0.15273266,17383 -291255,O=[N+]([O-])c1nc2ccccc2[nH]1,0,0.22541012,12407 -291267,Cc1cn(C2CCCCO2)c(=O)nc1NO,0,0.1458077,17880 -291287,Nc1ccc2cc3[nH]c4cc(N)ccc4c3nc2c1,1,0.87873435,158 -291298,Cc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1,0,0.16261366,16674 -291301,Nc1ccc(N=Nc2ccc(O)cc2)c(N)n1,0,0.45051357,4513 -291308,O=C1CCc2cccc(O)c2N1,0,0.23047759,12096 -291309,CC1Cc2cccc3ccc(=O)n(c23)C1,0,0.35911277,6751 -291310,Cc1ccc2c(C)c(C)c(=O)n(C)c2c1,0,0.399713,5630 -291312,NC(=O)C1=C(N)c2ccccc2C1c1ccccc1,0,0.4759308,3983 -291317,NC1=NC(=O)C(=Cc2ccccc2)S1,0,0.48304924,3848 -291319,COc1cccc(C=C2SC(=S)NC2=O)c1,1,0.7254926,894 -291328,O=C1NC2c3c(Cl)sc(Cl)c3C(=O)C2O1,1,0.4664444,4175 -291352,CC(=O)c1ccc(OC(=O)Oc2ccc(C(C)=O)cc2)cc1,0,0.24924293,11091 -291379,Cc1cc2ccccc2nc1-c1ccccc1F,0,0.6309528,1725 -291389,CC(C)(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.40251642,5554 -291395,CCOc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1,0,0.16662861,16391 -291404,CC(=O)Nc1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1,0,0.26572862,10314 -291407,O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1,0,0.31486952,8235 -291419,NC(=O)c1nccc2ccccc12,0,0.20820183,13473 -291420,O=C(c1ccccc1)N(c1ccccc1)c1ccccc1O,0,0.49890625,3565 -291473,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCCc2ccc(OC)c(OC)c2)CC1,0,0.16203916,16719 -291524,COc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.52239627,3183 -291544,COc1cccc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c1OCc1ccc(F)cc1Cl,0,0.30345672,8659 -291549,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cc(Cl)ccc3OCc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)n1,0,0.45381016,4441 -291559,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3OCc3ccc(Cl)cc3Cl)[C@@H](O)[C@H]2O)n1,0,0.4026352,5552 -291584,C[N+](C)(C)CC1CCCc2ccccc2C1=O,1,0.30623978,8550 -291602,CCC1C2Cc3ccc(O)cc3C1(CC)CCN2C,0,0.26188067,10504 -291643,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,0,0.33094972,7672 -291665,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.57544667,2389 -291672,CC(=O)NC(CC(C)C)C(=O)O,0,0.1271812,19295 -291677,N[C@H](CO)Cc1ccccc1,0,0.23079365,12081 -291683,Cc1ccc(C(C)C)c(O)c1C(=O)O,0,0.18553974,14969 -291687,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.14233056,18156 -291688,NCCc1cc(O)c(O)cc1O,0,0.17544504,15737 -291696,Cc1cc(=O)oc2c(O)c(O)ccc12,0,0.49735817,3602 -291697,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,0,0.08455539,21986 -291702,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,0,0.23309277,11939 -291719,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0,0.40654457,5448 -291733,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O,0,0.22228543,12575 -291736,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.2227877,12547 -291738,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.12801324,19240 -291739,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.30456907,8610 -291743,CC(C)C[C@@H](CNCC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.22785842,12252 -291773,CC(=O)OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.24960473,11074 -291777,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,0,0.3102032,8401 -291791,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,0,0.40282363,5549 -291810,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0,0.6630657,1435 -291812,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,0,0.15146577,17464 -291819,Cc1ccsc1/C=C/C1=NCCCN1C,0,0.57877,2341 -291821,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.5889313,2193 -291825,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,0,0.6338066,1694 -291849,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0,0.16155171,16751 -291858,CCN(CC)CCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.15741155,17046 -291861,CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.24867381,11129 -291864,CCN(CC)c1nc(NNC(=O)c2ccccc2)nc(N(CC)CC)n1,0,0.2874689,9336 -291867,CC(=Nc1ccccc1)C1=C(O)C(CC(C)C)NC1=O,0,0.20695888,13557 -291906,CC(=C1SC(=S)NC1=O)c1ccccc1,0,0.3214089,8018 -291917,Nc1cc(=O)[nH]c2ncnn12,0,0.14550155,17910 -291922,OCC(CO)c1cnnc2ccccc12,0,0.1325893,18907 -291933,N#CCCCC1(CCCC#N)OCCO1,0,0.19326346,14443 -291971,COc1cccc(OC)c1OC(=O)c1ccccc1,0,0.33559898,7507 -291990,O=c1cn[nH]c2ccc(Br)cc12,0,0.26675963,10254 -291992,Cc1cc(-c2ccccc2)cc(=O)[nH]1,0,0.29340768,9088 -291995,ONC(=NCc1ccccc1)c1ccccc1,0,0.3522791,6957 -291999,CC1([N+](=O)[O-])COP(=O)(Nc2ccc(F)cc2)OC1,0,0.23825592,11687 -292000,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Br)c2)OC1,0,0.18122667,15298 -292018,CN(CC(=O)O)Cc1oc(CO)cc(=O)c1O,0,0.12243875,19630 -292021,O=C(Cc1ccc([N+](=O)[O-])cc1)NCCc1ccc2c(c1)OCO2,0,0.12506366,19437 -292027,CC(=O)C1(C)C(=O)N(c2ccc(C)cc2)C(=O)N1c1ccc(C)cc1,0,0.26041865,10567 -292061,O=C(Nc1c(Br)cc2c(c1Br)Cc1ccccc1-2)C(F)(F)F,0,0.6352394,1678 -292085,COc1cccc(CNCc2cccc(OC)c2O)c1O,0,0.45373788,4442 -292090,O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccccc1,0,0.3463168,7159 -292122,COc1ccc(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1OC,0,0.1102536,20480 -292140,O=[N+]([O-])c1cc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc([N+](=O)[O-])c1,0,0.53732806,2958 -292144,O=C(O)CC1Cc2ccccc2C1C(=O)O,0,0.14477018,17965 -292176,Nc1nc(-c2ccccc2)ns1,0,0.27487427,9916 -292180,CCc1c(C)nc2[nH]ncn2c1=O,0,0.16267528,16667 -292214,C=CCC1(CC)C(=O)NC(=S)NC1=O,0,0.09199017,21582 -292223,C=CCC1(CCCCC)C(=O)NC(=S)NC1=O,0,0.10407357,20851 -292263,O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr,0,0.7410262,763 -292294,CC1(c2ccc3ccccc3c2)CCC(=O)O1,0,0.33478224,7539 -292300,CCOC(=O)C1=NNC(C(=O)OCC)C1c1ccccc1,0,0.15196976,17428 -292305,O=[N+]([O-])c1ccc(CS(=O)c2ccccc2)cc1,0,0.29467934,9024 -292306,O=S(Cc1ccccc1)c1ccccc1,0,0.37384528,6327 -292323,COc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1,0,0.6713812,1353 -292341,Cc1ccc(Nc2n[nH]c(=S)s2)cc1F,0,0.44100562,4694 -292362,C=CCCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1,0,0.093963064,21478 -292392,CCC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1Br)C(=O)OC,0,0.13477816,18735 -292396,C[C@@H]1NS(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1,0,0.35792607,6791 -292415,CCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC,0,0.6647719,1417 -292427,COC[C@@H]1NS(=O)(=O)c2ccc(Br)cc2O[C@H]1c1ccccc1,0,0.34868994,7074 -292429,O=S(=O)(c1ccc(Br)cc1F)N1CC[C@H](O)C1,0,0.18654011,14892 -292432,CC(C)C[C@@H](CO)NS(=O)(=O)c1c(F)cccc1F,0,0.14345887,18062 -292440,N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.3296437,7724 -292445,O=C(Cn1cc(COc2ccc(Br)cc2)nn1)c1ccc(O)cc1,0,0.2911337,9183 -292456,CCCCCCCCNCCS(=O)(=O)NCCCCCCCC,0,0.45663875,4366 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/metrics.json deleted file mode 100644 index d7ec8a45ecccf4b1c81ffdc9e95bcb93e23602a7..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b38f36b202ae243b46feb8867a203efeed9d065170f557a8f2235eda0e2b1682 -size 1545 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/predictions.csv deleted file mode 100644 index e38a91e6728bf7d649b4672f73b20843bfe42946..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_3/predictions.csv +++ /dev/null @@ -1,23431 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -12,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O,0,0.44435167,4560 -46,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.5419493,2882 -81,c1ccc2c(c1)OCC(C1=NCCN1)O2,1,0.40919137,5340 -92,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0,0.48774058,3724 -100,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.6659341,1405 -111,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.33648288,7454 -114,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0,0.10186389,21247 -118,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.21820967,13048 -126,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,0.22757871,12475 -129,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0,0.17941798,15719 -144,NCCc1ccc(O)cc1,0,0.22931257,12380 -148,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.4837607,3799 -155,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.55776215,2661 -175,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24994959,11216 -186,COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.32058313,8039 -193,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0.16542296,16732 -238,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0,0.3435543,7216 -256,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0,0.44070324,4647 -273,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.1795335,15715 -275,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0,0.16236287,16967 -281,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0,0.43523008,4764 -294,NCCCCCC(=O)O,0,0.13478312,18995 -320,CN(C)CCCN1c2ccccc2Sc2ccccc21,0,0.4326432,4823 -325,Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1,0,0.8350553,304 -336,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2,0,0.20721449,13777 -364,N[C@@H]1CONC1=O,0,0.19074297,14880 -366,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O,0,0.34445295,7178 -379,CN1C(=O)C[C@H](c2ccccc2)C1=O,0,0.16351973,16870 -381,Cc1cc(=O)oc2cc(O)ccc12,0,0.4898836,3680 -390,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0,0.23483574,12012 -399,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0,0.18729319,15133 -408,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0,0.2450542,11464 -414,CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.47134393,4039 -417,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,0,0.12332346,19842 -420,CNNCc1ccc(C(=O)NC(C)C)cc1,0,0.17395425,16096 -441,N=C(N)N1CCc2ccccc2C1,0,0.1067053,20964 -453,NC(N)=NC(N)=NCCc1ccccc1,0,0.22994684,12346 -466,NCC1CCC(C(=O)O)CC1,0,0.18255967,15501 -468,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0,0.26509333,10409 -491,COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC,0,0.261238,10618 -494,CCCCc1cc2ccccc2c(OCCN(C)C)n1,0,0.3262227,7831 -512,CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1,0,0.195155,14563 -547,CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,0,0.2314991,12226 -556,CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,0,0.2591746,10714 -633,O=C(O)/C=C\c1ccc(Cn2ccnc2)cc1,0,0.24628095,11405 -638,CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C,0,0.24013253,11736 -664,CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0,0.16915168,16449 -697,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,1,0.67847574,1287 -704,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C,0,0.3360329,7472 -711,C[C@H](N)[C@H](O)c1cccc(O)c1,0,0.21502307,13238 -712,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0,0.18301205,15458 -716,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,0,0.6376484,1710 -753,Cc1cccc([C@H](C)c2cnc[nH]2)c1C,0,0.2192201,12993 -772,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],0,0.5607204,2617 -781,NC(=O)c1ccccc1,0,0.15612313,17403 -800,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3CC12,0,0.09634711,21551 -823,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O,0,0.38758925,5896 -847,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,0,0.2780017,9808 -860,Cc1ccsc1/C=C/C1=NCCCN1C,0,0.5903627,2257 -868,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.14597777,18138 -899,Cc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.57856065,2391 -904,Cc1[nH]c2ccccc2c1Cc1nnc(SCCC#N)o1,0,0.17450862,16050 -924,O=C(Nc1ccc(Cl)cc1)OCc1ccccn1,0,0.2747001,9971 -937,CCCCCOc1ccc(N2C(=O)C3C4C=CC(C3C2=O)N(C)C4=O)cc1,0,0.179614,15707 -938,Cc1ccccc1N1C(=O)C2C3C=CC(C2C1=O)N(C)C3=O,0,0.16648668,16648 -942,Brc1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1,0,0.6919766,1179 -951,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N,0,0.4330627,4813 -983,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Cl)cc1,0,0.4801613,3876 -990,CC(C)OC(=O)c1cc2ccccc2[nH]1,0,0.2415303,11663 -992,COC(=O)C(O)(CC(=O)Nc1ccccc1OC)C(F)(F)F,0,0.1740594,16090 -998,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccc(OC)cc2)c1C(=O)OCC,0,0.53795505,2936 -1000,COc1ccc2c(c1)SCC(=O)N2C,0,0.25430644,10983 -1003,CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1,0,0.15107219,17756 -1044,CCOc1ccc(=O)n(-c2ccccc2)n1,0,0.22341272,12734 -1046,O=[N+]([O-])c1cnccc1Nc1ccc(F)cc1,0,0.29826006,8944 -1059,Nc1nc(SCc2ccc(Cl)cc2Cl)ns1,0,0.5167609,3231 -1103,O=C(Nc1cc2c(cc1Br)OCCO2)c1ccco1,0,0.31803894,8150 -1117,COc1ccc(N=c2scc(-c3ccc(OC)cc3)n2CCO)cc1,0,0.66294336,1427 -1156,CCCNC(=O)c1cccc(COCC(F)(F)F)c1,0,0.19759388,14386 -1161,CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.4395378,4669 -1165,CC1=C(C(=O)OCC(C)C)[C@]23C(=O)c4ccccc4[C@@]2(O1)OC(N)=C3C#N,0,0.57416564,2450 -1168,COc1cccc(NC(=O)c2ccn(C)n2)c1,0,0.17182252,16253 -1191,CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc21,1,0.3229817,7954 -1214,CCCCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.3052953,8666 -1237,COC(=O)C(OC(=O)c1ccc(OC)cc1)C(=O)OC,0,0.18021397,15677 -1262,CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.28634766,9438 -1263,c1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.4158407,5187 -1303,Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1,0,0.19171701,14810 -1304,COc1ccc2nc(C(C)O)[nH]c2c1,0,0.19567245,14521 -1316,CCNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1,0,0.18694124,15162 -1329,COc1ccc(C(=S)N2CCCC2)cc1,0,0.192348,14759 -1332,CC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.41049042,5305 -1333,Cc1nn(C)c(C(=O)N2CCc3ccccc32)c1Cl,0,0.281722,9632 -1335,CC(C)(C)c1ccc(OC(=O)c2cccnc2)cc1,0,0.39121145,5801 -1358,CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.28034946,9702 -1378,Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1Cl,0,0.55899227,2643 -1396,COc1ccccc1OCCSc1nc(N)cc(N)n1,0,0.35993618,6689 -1398,Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2,0,0.60721636,2058 -1412,CNc1ccccc1C(=O)OC,0,0.1932407,14700 -1415,C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.6222164,1893 -1420,CCCCOC(=O)/C=C\C(=O)OCCCC,0,0.77052903,608 -1422,COc1ccc2[nH]cc(CC(=O)O)c2c1,0,0.16163866,17021 -1433,CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O,0,0.5545909,2703 -1455,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1,0,0.5006898,3498 -1462,CN(C)CC(C)(C)CNS(=O)(=O)c1cccc2nsnc12,0,0.22886862,12404 -1483,COc1cc(C2NC(=O)CS2)cc(OC)c1OC,0,0.28784123,9372 -1498,COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC,0,0.51128346,3328 -1507,CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O,0,0.14932457,17901 -1510,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.20202959,14100 -1521,Nc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.39991412,5593 -1531,Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,0,0.32745543,7778 -1551,COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.094565794,21650 -1558,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)n1,0,0.24654144,11381 -1560,COc1ccc(N(C)C2=NS(=O)(=O)c3ccccc32)cc1,1,0.38494283,5953 -1570,CCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O,0,0.63212067,1776 -1577,CCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1,0,0.19923319,14293 -1580,Cc1ccc(CNS(=O)(=O)N(C)C)cc1,0,0.17419793,16075 -1589,COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10447775,21100 -1605,Nc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.1661781,16673 -1611,O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.15255366,17649 -1646,CCCCOc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.2942748,9121 -1652,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1,0,0.15949276,17170 -1676,CC1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.037071638,23383 -1678,COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccc(O)cc2)cc1,0,0.6147314,1976 -1684,CCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.20362478,13996 -1708,CNC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.085200846,22135 -1710,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SC)o2)cc1,0,0.23138186,12235 -1717,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4OC)o3)c(=O)oc2cc1O,0,0.8999098,90 -1718,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.2911251,9241 -1732,O=C1c2cc(S(=O)(=O)NCCCO)ccc2-c2ccc(S(=O)(=O)NCCCO)cc21,0,0.30705675,8601 -1742,COC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.21371366,13325 -1743,Cc1oc2c(c1C(=O)Nc1ccc(C(=O)O)cc1)CCCC2,0,0.22245386,12794 -1781,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.1803266,15668 -1805,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16357043,16863 -1821,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.18814462,15065 -1822,CCCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.1330939,19117 -1832,COc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.21698974,13120 -1834,C=CCC(NCc1ccccc1)c1ccc(C)o1,0,0.30326134,8743 -1840,Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc12,0,0.87063414,164 -1841,CC1CCCN(CCC(=O)Nc2ccc3c(c2)CCC3)C1,0,0.24944273,11234 -1845,CN(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.10186247,21249 -1849,CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.16465606,16789 -1862,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.19372226,14662 -1902,COc1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1OC,0,0.2761262,9887 -1930,Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C,0,0.34257343,7252 -1933,COc1ccccc1N1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2CCc2ccccc2)CC1,0,0.49336463,3615 -1936,COc1cccc(Nc2nc(C)cc(C)c2C#N)c1,0,0.63950336,1684 -1958,CC(C)(C)c1ccc(C(=O)N2CCCCCC2=O)cc1,0,0.20137346,14145 -1974,CN1CCCc2cc(C=O)ccc21,0,0.27308217,10047 -1977,CC(C)CCn1c(-c2nonc2N)nc2ccccc21,1,0.41465294,5213 -1979,CC(=O)OC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.15374534,17566 -1984,CC(=O)CSc1nsc(SCC(C)=O)c1C#N,0,0.21822818,13046 -2003,COc1cccc(NC(=O)C2CCCCC2)c1,0,0.21046315,13556 -2009,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.25926232,10710 -2029,COc1ccc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1,1,0.7587592,683 -2030,CCOC(=O)C(C(=O)OCC)C1CCS(=O)(=O)C1,0,0.123054594,19866 -2032,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C,0,0.63514423,1738 -2042,Cc1nc2ccccc2n1CCCOc1ccccc1,0,0.35754675,6765 -2044,Cc1c(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C,0,0.4299619,4886 -2049,Nc1nc2ccccc2n1/N=C/c1cccnc1,0,0.4376953,4711 -2075,CCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.12245359,19916 -2077,COCCn1nnnc1CN1CCC(C)CC1,0,0.14584263,18146 -2089,CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1,0,0.3322996,7612 -2117,CC(=O)N(c1ccccc1)c1nc(C)cc(C)c1C#N,0,0.41444957,5217 -2150,CN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,0,0.31827325,8138 -2195,C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCC(C)CC2)CC1,0,0.31122032,8422 -2205,CCOC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.13095333,19281 -2209,COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.41517642,5199 -2212,CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cccnc21,0,0.20839608,13700 -2286,CC(=O)Oc1ccc(C(=O)Nn2cnnc2)cc1,0,0.10930083,20792 -2293,C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.25920752,10713 -2295,COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC,0,0.072256334,22673 -2323,CCN(CC)c1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1,0,0.19474013,14591 -2392,COc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(c3ncccn3)CC2)cc1,0,0.40811986,5369 -2395,CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C,0,0.27220035,10097 -2401,CCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.07691084,22479 -2413,CCN(CC)C(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.18310602,15454 -2431,O=C(OC(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1,0,0.2620832,10569 -2454,CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1,0,0.72165596,929 -2481,CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C,0,0.21251374,13402 -2485,C/C=C(\C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,0,0.3832315,6011 -2486,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.19269924,14735 -2489,Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccn1,0,0.16657498,16639 -2498,CCc1cc2cc(C)ccc2nc1SCC(=O)Nc1cc(C)on1,0,0.54836744,2794 -2523,CCOC(=O)COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,0,0.31391767,8306 -2560,Nc1ccc(C(=O)Nc2ccco2)cc1,0,0.2136291,13332 -2573,COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.14232102,18396 -2580,COc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.3684279,6441 -2586,CCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.14742526,18038 -2591,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21,0,0.09035379,21867 -2604,Cc1sc(N)nc1-c1cccs1,0,0.248457,11273 -2614,CC(C)N(C(=O)CSc1nnc(NC(=O)c2cccs2)s1)C(C)C,0,0.20755848,13762 -2629,CCC(C)c1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,0,0.20516862,13903 -2645,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c(OC)c1,0,0.09236538,21762 -2655,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1)C(C)C,0,0.28869396,9334 -2670,CC#CCNCc1ccccc1,0,0.29872409,8921 -2673,O=C(CCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.052264825,23195 -2715,CCCNC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.11627937,20331 -2723,CCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.106961034,20944 -2727,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)C1CSC(=O)C1,0,0.15536575,17456 -2738,CCOc1ccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)cc1,0,0.16620243,16669 -2746,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC,0,0.3000841,8865 -2782,COc1ccc(N=C2SCCCN2C)cc1,0,0.306598,8616 -2789,COc1ccc(-c2csc(C)n2)cc1,0,0.19411638,14630 -2842,COc1ccc(OC)c(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.1899713,14941 -2847,CCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10942614,20778 -2884,CC(C)C(c1nnnn1C(C)(C)C)N1CCOCC1,0,0.199906,14231 -2899,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,0,0.47945243,3890 -2905,CC(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.22419092,12701 -2908,COCCCn1nnnc1SCC(=O)N1CCCC1,0,0.08700337,22048 -2913,COc1ccc(NC(=O)N2CCN(CCC#N)CC2)cc1,0,0.15415272,17540 -2919,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC,0,0.21124987,13496 -2940,CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC(C)C)CC1,0,0.124346666,19763 -2954,CCn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O,1,0.96028674,7 -2961,COc1ccc(C2(C(=O)NCc3ccco3)CCCC2)cc1OC,0,0.19470514,14593 -2963,C=CCOc1c(CNc2ncn[nH]2)cccc1OC,0,0.18603504,15233 -2964,Cc1ccc(C)n1NC(=O)c1ccccc1,0,0.17025538,16371 -2996,COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl,0,0.43727982,4724 -2997,CC(C)CCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.12245957,19915 -3006,COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1,0,0.30760005,8576 -3021,CN(C)C(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.26262715,10542 -3041,O=C(Nc1ccccc1N1CCCC1)c1cccnc1Cl,0,0.25323486,11051 -3066,CC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C,0,0.2275402,12479 -3096,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1,0,0.43200466,4840 -3126,CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.06295926,22968 -3130,Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1,0,0.55253905,2727 -3148,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1Cl,0,0.11285643,20549 -3149,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.182414,15512 -3158,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14206028,18415 -3210,CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.07443088,22592 -3267,O=C(O)CSc1nnnn1-c1ccccc1,0,0.16250357,16956 -3278,CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1,0,0.34816483,7058 -3307,COc1ccc(/C(C)=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.2637229,10481 -3308,CC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)O,0,0.1470641,18068 -3330,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(OC)c(OC)c3)cc2c1,0,0.33156586,7634 -3351,COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.29643965,9025 -3362,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1,0,0.18158266,15581 -3390,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2OC)cc1,0,0.27086434,10164 -3413,CC(=O)c1c(C)n(CCO)c2ccc(O)cc12,0,0.37095955,6363 -3451,NC(Cc1ccc2nsnc2c1)C(=O)O,0,0.113984026,20488 -3463,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.17165014,16264 -3491,O=C(O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.10839132,20839 -3495,CNc1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.21535324,13217 -3498,COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)ccc1-n1cnnn1,0,0.2942807,9120 -3512,Cc1ccc2[nH]cc(C(=O)NCc3cccs3)c(=O)c2c1,0,0.2507169,11172 -3536,O=S(=O)(NCCc1ccccc1)c1cccc2nsnc12,1,0.17144327,16287 -3543,O=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1,0,0.08355196,22198 -3553,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,0,0.093975686,21685 -3558,CC(C)(C)c1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.37834248,6158 -3561,O=C(NCc1ccco1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.2573832,10818 -3603,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13854457,18676 -3606,COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1,0,0.1364585,18848 -3627,CCn1c(CNc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.3126424,8366 -3638,CS(=O)(=O)N(CC(O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1,0,0.71295667,996 -3676,CC1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.09924997,21403 -3689,CN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O,0,0.13993461,18575 -3699,Oc1ccccc1CNc1ccccn1,0,0.25341344,11045 -3719,Cc1ccc(S(=O)(=O)N2CCC(O)(c3cccnc3)CC2)cc1,0,0.24948406,11233 -3762,Cc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1,0,0.16261156,16946 -3767,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.08747979,22018 -3780,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1,1,0.1366574,18829 -3795,CCOC(=O)C1CCCN(c2ccc(NC(=O)c3snc4c(=O)[nH]c(C)nc34)cc2)C1,0,0.2085306,13690 -3798,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.18140216,15589 -3809,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.17759275,15844 -3821,O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.35558036,6829 -3824,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.08622621,22083 -3832,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.27484766,9960 -3833,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1C,0,0.13244382,19159 -3843,CN(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.25018963,11198 -3857,O=S(=O)(Nc1cccc2nsnc12)c1ccccc1,0,0.26422316,10450 -3859,CC1CC(NS(=O)(=O)c2cccs2)CC(C)(C)C1,0,0.2519691,11119 -3866,CCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11602244,20351 -3890,CCN(CC)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.09642111,21545 -3899,O=C(O)CCNC(=O)c1cncc(Br)c1,0,0.107103564,20934 -3904,CCS(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16550918,16726 -3909,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,0,0.32475096,7878 -3925,COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1C,0,0.31595418,8230 -3930,CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.15797348,17270 -3941,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.35998765,6687 -3952,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21,0,0.30538204,8660 -3956,O=C(O)C1CC(c2ccccc2)=NO1,0,0.36921832,6416 -3960,Cc1cc(C(=O)O)c2ccccc2n1,0,0.10285785,21187 -3972,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCOCCO)ccc21,0,0.18442099,15350 -3979,CS(=O)(=O)N1CCC(C(=O)O)CC1,0,0.1345262,19005 -4020,O=P(NS(=O)(=O)c1ccc(Br)cc1)(Oc1ccccc1)Oc1ccccc1,0,0.47370604,3994 -4021,COc1cccc(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.1631513,16909 -4030,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccccc2)cc1,0,0.31327537,8333 -4032,CC(C)(C)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.5171496,3222 -4033,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.18293077,15469 -4040,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.17890806,15750 -4068,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.06132662,23006 -4077,Cn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1,0,0.10578182,21016 -4078,COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.07831672,22417 -4129,C=CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.2775451,9828 -4133,CCCCCCN1C2=NCCN2c2ccccc21,0,0.35910603,6710 -4141,CC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.20518637,13901 -4154,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCOCC1,0,0.22176212,12847 -4172,O=C(NCc1ccco1)c1ccccc1F,0,0.15249512,17654 -4173,CCCCC(CC)C(=O)Nc1ccc(C#N)cc1,0,0.152194,17676 -4176,CCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.28146264,9651 -4222,CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1,0,0.2800704,9714 -4225,O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccccc1,0,0.17286342,16171 -4228,C=C1N2CCC(CC2)C1(O)c1ccc(C)cc1,0,0.3357283,7484 -4250,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,0,0.10407842,21115 -4266,Cc1nc2ccc(-c3nc4cc(N)ccc4o3)cc2[nH]1,0,0.70888627,1032 -4275,COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1,0,0.27573466,9899 -4277,CCOC(=O)c1ccc(C(=O)OCC)nc1,0,0.20541106,13889 -4279,Cc1nc2ccc(-c3nc4ccccc4o3)cc2[nH]1,0,0.6222992,1889 -4280,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.10935945,20784 -4281,COc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.25688872,10844 -4282,O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1,0,0.391,5810 -4285,COc1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1,0,0.25065628,11182 -4293,Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(N(C)C)cc1,0,0.31790245,8155 -4328,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1,0,0.32605833,7840 -4335,CC(C)Nc1ncnc2c1nnn2Cc1ccccc1,0,0.33332044,7574 -4352,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C(C)C)s3)n2)cc1OC,0,0.20675427,13811 -4357,CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.5360972,2963 -4364,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.15289888,17628 -4384,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Br,0,0.43884426,4685 -4385,CCOC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.44924903,4459 -4388,CCC(C)NCc1ccc(C(=O)OC)o1,0,0.13052958,19313 -4400,CCCOc1nnnn1-c1ccccc1,0,0.21713838,13110 -4421,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)o2)c(OC)c1,0,0.14299649,18350 -4439,C=CCn1c(N)c(C(=O)OCC)sc1=S,0,0.26823264,10268 -4443,O=C(NC1CCSC1=O)c1ccccc1,0,0.14975731,17861 -4449,Cc1cc(C)n(CC(=O)Nc2ccccc2)n1,0,0.14017372,18551 -4457,c1ccc2c(N3CCCCC3)ncnc2c1,0,0.3962814,5682 -4460,CC(=O)CSc1nc2ccccc2s1,0,0.2399656,11741 -4464,O=C(CSCCO)Nc1ccccc1,0,0.1857718,15257 -4468,CCN(CC)c1ncnc2ccc(Br)cc12,0,0.41674614,5160 -4496,COC(=O)c1c(-c2ccccc2)csc1N,0,0.34523004,7159 -4516,CCS(=O)CCSc1nc2ccccc2s1,0,0.29408044,9130 -4523,O=C(Nc1ccc(Cl)cn1)c1ccccc1F,1,0.2567592,10851 -4529,O=C(c1ccc(Br)cc1)N1CCCC1,0,0.14227618,18400 -4549,CCOP(=O)(OCC)C(NC(C)=O)C(Cl)(Cl)Cl,0,0.33243784,7604 -4552,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCCOC,0,0.10210574,21233 -4554,CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.34729978,7091 -4558,CCCCC1(CCCC)C(=O)NC(=Nc2cccc(C)c2)NC1=O,0,0.20489284,13921 -4559,CCn1c(SCC(=O)OC)nnc1C1CCCCC1,0,0.13119733,19261 -4584,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC,0,0.095611855,21590 -4608,COc1ccc(Cc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.2596873,10697 -4614,CCN1CCN(CCC(=O)Nc2cccc(OC)c2)CC1,0,0.18760896,15101 -4624,Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)c(C)c1,0,0.2825704,9605 -4656,Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.3154506,8249 -4657,Cc1cccc(OCCSc2ncnc3nc[nH]c23)c1,0,0.40194568,5529 -4674,O=C(NNC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1,0,0.08511491,22139 -4678,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F,0,0.23379076,12082 -4679,CCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,0,0.2621963,10565 -4684,Cc1nc2ccccc2n1CC(O)COC1CCCCC1,0,0.17250255,16205 -4714,N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1,0,0.44756028,4496 -4723,COc1ccc(CNc2nn[nH]n2)cc1OC,0,0.1305057,19318 -4729,COc1ccccc1OCCc1nnc(N)s1,0,0.1410674,18483 -4741,O=C(CN1CCCCC1)Nc1ccccc1-c1ccccc1,0,0.4278683,4935 -4749,CCCCCC(=O)NC(NC(=S)NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.3323124,7610 -4761,O=C(CN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.21033463,13560 -4762,COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1,0,0.11752663,20252 -4767,CC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,1,0.14062077,18513 -4774,CCOC(=O)C(C)n1cnc2c1c(=O)[nH]c(=O)n2C,0,0.07815567,22428 -4776,CCNc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.24760593,11321 -4782,CC(C)OCC1CC(CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)C(=O)O1,0,0.14669901,18088 -4791,O=C(Nc1ccccn1)C1COc2ccccc2O1,0,0.20874342,13678 -4794,CCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1,0,0.099813275,21377 -4808,COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1,0,0.41716942,5150 -4812,COc1ccc(OC)c(C(=O)c2ccccc2)c1,0,0.30928668,8507 -4824,Cc1ccc(-c2nc3ccccn3c2NC(=O)c2ccco2)cc1,0,0.66696376,1392 -4828,CCOC(=O)c1oc2ccc(CNC(C)(C)C)c(Cl)c2c1C,0,0.68125224,1258 -4848,Cc1cc(C)n(C(=O)c2c([N+](=O)[O-])cnn2C)n1,0,0.16878031,16478 -4851,CN(C)/C=N/c1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.5975821,2177 -4864,CC1(C)CC(=O)C=C(N2CCCC2)C1,0,0.11089398,20674 -4866,CCOC(=O)c1cnn(Cc2ccccc2)c1N,0,0.5631791,2581 -4868,COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2,0,0.33101127,7655 -4894,COc1ccc(C(=O)Nc2cccnc2)cc1,0,0.18252587,15505 -4904,Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.51154566,3322 -4930,CCOc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1,1,0.5258289,3087 -4940,CCN(CC)C(=O)COc1cc(C)c(Cl)c(C)c1,0,0.23634206,11925 -4966,Cc1cccc(C(=O)O/N=C2/CC3CCC2(C)C3(C)C)c1,0,0.20642507,13827 -5004,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)n1,0,0.36353487,6585 -5009,CCC(CC)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.38235742,6034 -5017,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F,0,0.32383186,7918 -5038,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C,0,0.5806768,2363 -5043,CC1=CC(C)C2C(=O)N(c3ccccc3)C(=O)C2C1,0,0.2047489,13933 -5046,COCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.340853,7313 -5047,CCOc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.6334248,1759 -5058,CC(/C=N/NC(=O)c1cccnc1)=C\c1ccco1,0,0.607772,2049 -5060,CC(=O)Nc1ccccc1OC(=O)N1CCOCC1,0,0.073096186,22651 -5084,CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)SC1=S,0,0.5019633,3476 -5088,O=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1,0,0.5664055,2532 -5092,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O,1,0.81696975,388 -5094,COc1ccc(CCNC(=O)C(=O)NCC2CCCO2)cc1OC,0,0.119498044,20123 -5102,COc1ccc(C2C(C(C)=O)=C(Nc3ccccc3)CC(C)(O)C2C(C)=O)cc1OC,0,0.27072978,10170 -5114,Cc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,0,0.14806065,17979 -5144,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccco1,0,0.24659745,11376 -5160,COc1ccccc1NC(=O)NCCCl,0,0.11519265,20407 -5180,CN(C)C(C)(C)C#CCCCCC#CC(C)(C)N(C)C,0,0.36173663,6642 -5186,COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC,0,0.70184886,1087 -5204,COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1OC,0,0.35052034,6988 -5229,NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.4626568,4189 -5253,O=C(NCCc1ccccc1)C(=O)NCC1CCCO1,0,0.14796327,17989 -5254,Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1,0,0.26251292,10547 -5258,C=CCNc1nc(Nc2ccc(OC)cc2)nc(OCC)n1,0,0.31650245,8215 -5321,CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C,0,0.19863668,14335 -5370,COC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.52857256,3054 -5382,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2Cl)NC(=O)N1,0,0.20839262,13701 -5391,Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.5910718,2244 -5403,CC(C)NC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.43229377,4833 -5406,Cc1ccc(SCC(=O)Nc2cccnc2)cc1,0,0.16849038,16497 -5412,CCOC(=O)c1[nH]c2ccccc2c1N=CN(C)C,0,0.3042623,8706 -5425,O=c1cc(-c2ccc(F)cc2)oc2ccccc12,0,0.5888596,2275 -5443,COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.3506307,6979 -5446,CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1,0,0.39121008,5802 -5467,Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1,0,0.6823552,1253 -5473,CCCCCC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.28208613,9619 -5480,O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.22645786,12542 -5482,CC1=NC(=O)C(N=Nc2ccccc2)N1c1ccccc1,0,0.35923144,6702 -5512,COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.40602252,5421 -5544,CC(C)(C)NC(=O)CCN1CCOCC1,0,0.13347004,19090 -5549,O=C(NCc1ccccc1)c1cc2ccccc2o1,0,0.30298272,8754 -5550,CCC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.08543981,22119 -5551,CCOC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C,0,0.2633525,10505 -5571,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,0,0.14178789,18435 -5584,COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC,0,0.09162865,21800 -5596,CC[N+](CC)(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.31412867,8298 -5612,CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCC3,0,0.3053331,8662 -5673,CC(C)=C1SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O,0,0.40834287,5364 -5708,CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC,0,0.08348144,22204 -5710,Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.709322,1026 -5727,O=C(c1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.16825712,16518 -5732,COc1ccc(Nc2nc(CC(C)=O)ns2)cc1,0,0.19003733,14937 -5737,CC(C)C(=O)N1CCC(CN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.05599995,23118 -5771,CC(C)(C)C(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)C(C)(C)C)c3)o2)c1,0,0.45743632,4288 -5779,Cc1cccc2nc(CSc3ccccc3N)cn12,0,0.41380194,5229 -5798,CCOC(=O)C1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1,0,0.10284316,21189 -5816,CCOc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1,0,0.38385797,5991 -5837,Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1,0,0.17512947,16010 -5839,CCOC(=O)CSc1nnc(-c2cccnc2)o1,0,0.13064994,19305 -5846,CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2,0,0.17369229,16112 -5880,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC(C)C2)c1,0,0.082213424,22247 -5925,CC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1,0,0.2853921,9481 -5930,CC(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.14230695,18398 -5936,CC(=O)Nc1cccc2c1C(=O)N(c1cccc(C)c1)C2=O,0,0.35422304,6873 -5959,Cc1cccc(C(=O)Nc2sc(C(=O)N3CCCC3)c(C)c2C#N)c1,0,0.17822467,15797 -5961,CCCCCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.16991502,16398 -5982,COc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1,0,0.2844385,9526 -5998,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.17782389,15824 -6038,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1,0,0.3899746,5838 -6046,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.16503014,16765 -6063,Clc1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.55349046,2713 -6064,COc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1,0,0.44071093,4646 -6068,C=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.3872688,5901 -6094,c1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.36406848,6577 -6140,Cc1cc(C)n2nc(-c3ccc(F)cc3)nc2n1,0,0.22511888,12625 -6155,CC(C)=CC(=O)Nc1nnc(C(C)C)s1,0,0.29461312,9098 -6160,CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.33827138,7397 -6187,COC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.24322586,11578 -6209,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCc2ccccc21,0,0.54983455,2766 -6214,CCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1,0,0.25891903,10727 -6221,Cc1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.13011657,19343 -6234,CCc1nc(NCCCCCO)c2nnn(Cc3ccccc3F)c2n1,0,0.60882264,2037 -6238,COCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.1926193,14740 -6255,COc1cccc(CNC(=O)C(=O)NCC2CCCO2)c1,0,0.14155303,18454 -6266,CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2,1,0.6814721,1255 -6273,N/C(=N\OC(=O)c1ccccc1Cl)c1cccnc1,0,0.23093697,12271 -6296,NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.07413707,22610 -6305,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccnc1,0,0.30043477,8856 -6316,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1,0,0.2096086,13606 -6339,CC1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1,0,0.08824186,21980 -6360,CCC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.19969031,14254 -6380,Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.1916888,14812 -6391,CC(C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.20419858,13962 -6404,CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2,0,0.2691194,10241 -6456,Cc1cc(C(=O)Nc2ccccc2)oc1C,0,0.28302974,9587 -6463,CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1,0,0.59249467,2227 -6472,COc1ccc2oc(=O)c(C(=O)NCc3ccccn3)cc2c1,0,0.20127474,14150 -6482,O=C(Nc1ccccc1)N1CCCc2ccccc21,0,0.29759005,8971 -6483,COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1,0,0.49361706,3609 -6508,CC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.17805283,15806 -6526,O=C1CN=C(Nc2ccccc2Cl)N1c1ccccc1,0,0.34595707,7139 -6536,COC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.20360738,13998 -6549,OCCCCCNc1ncnc2ccccc12,0,0.55389524,2707 -6558,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C,0,0.41225478,5262 -6584,Cc1ccc(OCCn2c(=O)sc3ccccc32)cc1,0,0.47001606,4070 -6597,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,1,0.28836447,9348 -6623,COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C(F)(F)F)n2)cc1,0,0.3912555,5799 -6640,Cc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.11351132,20512 -6658,CCCC1(C(=O)OCC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.1846805,15334 -6676,CN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.24546668,11447 -6681,Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.1006547,21324 -6700,CCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.3387316,7381 -6703,CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,0,0.5178124,3211 -6710,O=C(NCCCn1ccnc1)C(=O)NCc1ccc(Cl)cc1,0,0.27510834,9950 -6717,CC1SC(c2ccc(Cl)cc2Cl)NC1=O,0,0.29290867,9175 -6719,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1,0,0.72932136,869 -6721,CCOc1ccc(C(=O)OC2CCN(C)CC2)cc1,0,0.26462188,10428 -6723,COCCNC(=O)c1ccc(CN2CCOCC2)cc1,0,0.1314313,19243 -6728,COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC,0,0.27608085,9888 -6747,COc1ccccc1OCc1ccc(C(=O)NCc2cccnc2)o1,0,0.24755202,11324 -6748,Cc1ccc(OCCCC(=O)Nc2nccs2)cc1,0,0.17676893,15891 -6771,Cc1cc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)no1,0,0.43437356,4778 -6772,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC,0,0.2463837,11394 -6790,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3o2)CC1,0,0.078722715,22397 -6791,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(Cl)cc1,0,0.14819711,17967 -6826,Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C,0,0.20193774,14106 -6841,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,0,0.48025024,3872 -6842,CCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.27567762,9905 -6852,COc1ccccc1NC(=O)c1cccnc1,0,0.19684511,14440 -6859,CCOCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,0,0.20195854,14104 -6868,Cc1cc(C(F)F)n2ncc(C(=O)N3CCCCC3)c2n1,0,0.15506175,17485 -6875,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C,0,0.5395433,2911 -6882,Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.29759645,8970 -6896,CCOC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.06126258,23008 -6940,CCc1ccc(CCC(=O)Nc2ccc(C(C)=O)cc2)o1,0,0.25245336,11096 -6995,COc1cccc(CNCCN2CCOCC2)c1OC,0,0.15103261,17760 -6997,Cc1cc(C)c(OCC(=O)N/N=C/c2ccco2)c(C)c1,0,0.2801912,9709 -6999,c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.4565887,4300 -7008,CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1,0,0.42157876,5062 -7025,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1,0,0.32355294,7930 -7047,COC(=O)CCC(=O)Nc1cccc2ccccc12,0,0.14807683,17977 -7059,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1,0,0.2418789,11653 -7065,CC(C)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1,1,0.36136758,6650 -7066,NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.1436565,18306 -7073,Cc1ccnc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.12432984,19767 -7077,CCCc1cc(Nc2ccccc2OCC)n2ncnc2n1,0,0.36887056,6427 -7099,CCn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.22636737,12547 -7123,O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1,0,0.12849867,19467 -7126,Cc1cccc(NC2=NCC(=O)N2CCc2ccccc2)c1,0,0.29569986,9055 -7133,Cc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1C,0,0.41394803,5226 -7192,COc1ccc(NC(=O)c2ccc(COc3ccccc3OC)o2)cc1OC,0,0.50854623,3381 -7200,CC(=O)Nc1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.30353045,8730 -7206,Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1,0,0.3121015,8385 -7212,COCCN(C(=O)C(C)C)c1nnc(-c2ccc(C)cc2)s1,0,0.10577278,21017 -7214,Cc1ccc(C)c(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1,0,0.6019757,2121 -7224,Nc1nnc(Cc2ccccc2)s1,0,0.17825373,15794 -7249,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1,0,0.4940937,3600 -7253,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1,0,0.189335,14981 -7265,O=C(COc1ccc(Cl)cc1)N1CCCC1,0,0.12533215,19693 -7268,COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1[N+](=O)[O-],0,0.17801647,15811 -7285,S=C1NCCc2ccccc2C1c1ccccc1,0,0.36511964,6546 -7286,COc1ccc(C2=NCc3nnc(C)n3-c3ccc(Cl)cc32)cc1Cl,0,0.5083304,3385 -7297,CCC/C([O-])=N\S(=O)(=O)c1ccc(N=NN(C)C)cc1,0,0.20768216,13753 -7310,COc1ccc2c(c1)c(C(=O)O)c(C)n2C(C)C,0,0.23076546,12282 -7417,CCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1C#N,0,0.434236,4782 -7451,Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)c(C)c1,0,0.33064687,7676 -7461,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.3506661,6975 -7466,CCc1cc(C(=O)NNC(=S)Nc2cc(C)ccc2C)cs1,0,0.393407,5744 -7515,CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N(CC)CC,0,0.24932946,11236 -7525,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1Cl,0,0.48319826,3809 -7554,COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12,1,0.83040994,324 -7560,Cc1ccc(SCCC(=O)NC(C)C)cc1,0,0.14588706,18143 -7588,Cc1csc(=NC(=O)c2ccccc2)n1C,0,0.24569984,11431 -7608,CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.43208745,4838 -7628,COc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1,0,0.56235224,2595 -7637,CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,0,0.32103708,8023 -7640,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F,0,0.1874146,15119 -7658,Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1,0,0.22212891,12822 -7660,CC(Oc1cccc2c1OC(C)(C)C2)C(=O)O,0,0.18819128,15062 -7687,CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1,0,0.48228508,3828 -7711,CCc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,0,0.5107491,3336 -7722,CCCCCCCCC(=O)N/N=C(\C)c1cccnc1,0,0.61332476,1988 -7734,Cc1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1,0,0.28678715,9420 -7742,C=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.20676634,13810 -7795,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.08557368,22111 -7797,CCc1ccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)cc1,0,0.33344817,7568 -7809,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.42137954,5066 -7815,Cc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)no1,0,0.38608268,5927 -7834,COC(=O)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)cc1,0,0.2009314,14164 -7848,Cc1cc(C)n(C(=O)c2c([N+](=O)[O-])c(C)nn2C)n1,0,0.23410767,12054 -7862,CCOC(=O)c1nn(-c2ccccc2C)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.49011245,3677 -7880,CC1N(C)c2cccc3cccc(c23)N1C,0,0.3609116,6660 -7901,Clc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.29485795,9090 -7925,CCOC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.43249825,4829 -7939,O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,0,0.482199,3833 -7943,Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1,0,0.6751413,1317 -7949,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC,0,0.42660218,4959 -7952,CCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C,0,0.40010846,5585 -7953,COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl,0,0.44767535,4491 -7978,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O,0,0.6031915,2109 -7996,COC(=O)c1cccc(-n2cnnn2)c1,0,0.12220701,19937 -8013,N=C1N(/N=C/c2ccccc2)C(=Nc2ccccc2)C(=S)N1c1ccccc1,0,0.7569209,697 -8015,Cc1ccc(NCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.21096168,13514 -8035,COc1cc(OC)cc(C(=O)Nc2c(F)cccc2F)c1,0,0.22339287,12736 -8090,Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1,0,0.6240467,1865 -8103,CCOc1ccc(N2C(=O)CC(n3ccc(C)n3)C2=O)cc1,0,0.2165158,13144 -8110,COC(=O)c1ccccc1NC(=O)Cc1ccccc1OC,0,0.1488481,17936 -8111,CCCCCCCCCCCNC(=O)c1ccoc1C,1,0.6126039,1996 -8125,CC1(C)CC(=S)Nc2ccccc2S1,0,0.3046675,8689 -8158,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1,0,0.2037806,13982 -8192,CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.11798419,20221 -8207,Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CCC2=O)c1,1,0.72299325,920 -8232,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.15528512,17465 -8250,Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1,0,0.17166303,16262 -8276,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1,0,0.24031438,11727 -8280,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.16113493,17062 -8287,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.062406685,22981 -8302,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1,1,0.5076472,3390 -8308,CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.2811403,9667 -8319,O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc(O)c12,0,0.7618289,668 -8322,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O,0,0.12660253,19598 -8356,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1,0,0.12792455,19506 -8371,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.25459385,10966 -8388,COCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.13075614,19297 -8433,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)CNC1=O,0,0.0975841,21493 -8442,Cc1ccc(-c2cc(=O)c3ccc(Cl)cc3[nH]2)cc1,0,0.8210541,370 -8451,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.08371416,22188 -8460,CC(=O)c1ccc(OCc2ccccc2)c(C)c1O,0,0.33392403,7550 -8466,CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.23459075,12031 -8472,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.08763963,22011 -8480,C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.14794263,17990 -8507,O=C(c1ccccc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.17446357,16052 -8509,O=C(c1cccc(Cl)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.16334943,16883 -8524,O=c1cc(-c2ccccc2Cl)oc2ccc([N+](=O)[O-])c(O)c12,1,0.5986363,2166 -8528,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.11012133,20720 -8551,CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O,0,0.22232121,12801 -8554,CCc1nc2ccccc2c2nc3ccccc3n12,0,0.7388175,798 -8572,Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12,1,0.5853794,2305 -8582,CCOC(=O)COc1ncn(-c2ccccc2)n1,0,0.17545141,15990 -8587,COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.40107557,5565 -8653,CC(C)NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1,0,0.6468361,1595 -8666,N#C/C(=C\c1cccc(Cl)c1)c1n[nH]c(Cn2cncn2)n1,0,0.6336944,1757 -8667,N#C/C(=C\c1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.6446976,1623 -8672,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(F)cc2)n1,0,0.14912473,17917 -8680,Cc1cc(OCC(=O)Nc2ccncc2)c(C)cc1Br,0,0.34943727,7022 -8707,Cc1nc2c(Cl)cccc2[nH]1,0,0.35503656,6847 -8718,Cc1cc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1,0,0.13501005,18964 -8729,CC(C)(C)C(=O)Nc1nc(=S)ss1,0,0.3168059,8202 -8737,N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.73277223,842 -8775,C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1,0,0.40245986,5515 -8795,CCCCC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.21474566,13250 -8806,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2C(C)C)cc1,0,0.1388979,18654 -8817,CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1,0,0.2780589,9806 -8834,CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)C1Br,0,0.69632244,1140 -8849,O=C(N/N=C/C=C\c1ccco1)c1cccnc1,0,0.4824192,3825 -8877,CC(=O)NC(=O)NC(C)Cc1ccccc1,0,0.13879442,18661 -8924,OC(Cn1cncn1)(c1ccccc1)c1ccccc1,0,0.4109763,5288 -8925,CCOC(=O)Cn1c(=O)cnc2ccccc21,0,0.16606075,16682 -8927,N/C(COc1ccccc1)=N\NC(=O)c1cccnc1Oc1ccccc1,0,0.21983272,12956 -8931,C/C(=N/Oc1nc(C)cc(C)n1)c1ccccc1,0,0.2892868,9324 -8936,CSc1nsc(/C=C/Nc2cccc(Cl)c2)c1C#N,1,0.87218523,157 -8938,CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccc(Br)cc1,0,0.6514282,1551 -8951,CCCSc1nnc(N)s1,0,0.14624181,18116 -8958,Cc1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)cc1,0,0.2020825,14094 -8962,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1,0,0.1882277,15057 -8968,NC(=O)C(c1ccccc1)C1CCCCC1,0,0.20020457,14212 -8982,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccccc1,0,0.31878263,8119 -9016,N#C/C(=N\O)c1nc2ccccc2[nH]1,0,0.3464894,7118 -9018,Cc1cc(C)cc(-n2c(C)c3c(C)nnc(C)c3c2C)c1,0,0.59429634,2215 -9021,CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.43322855,4808 -9042,Cc1cccc(N=C(NO)c2nonc2N)c1,0,0.29743773,8980 -9046,CC(C)CCC(O)(CCC(C)C)C(=O)NNc1ccccc1,0,0.35723513,6776 -9048,CC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.34489253,7164 -9049,Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1,0,0.24257603,11616 -9092,FC(F)(F)c1nc2ccccc2c2nc3ccccc3n12,0,0.74584866,764 -9095,CCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21,0,0.8547481,228 -9113,Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccccc1,0,0.25566572,10908 -9116,CC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F,0,0.2837996,9554 -9164,CCc1nnc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)s1,0,0.82354826,358 -9168,CSc1ccccc1C(=O)NCC1CCCO1,0,0.1372429,18780 -9224,CCOCCc1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.14612876,18126 -9225,CCCn1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1,0,0.38518494,5947 -9228,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.3108245,8438 -9229,CCOCCC(=O)Nc1cc(Cl)ccc1OC,0,0.22553183,12595 -9238,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.16153489,17029 -9264,CCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21,0,0.41414836,5222 -9268,COC(=O)Nc1snnc1C,0,0.18363747,15419 -9276,Cc1nn(CC#N)c(=O)n1-c1ccccc1F,0,0.17989348,15695 -9278,Cc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.368137,6451 -9280,Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1,0,0.28395277,9545 -9285,Clc1ccsc1-c1ccc2ccccc2n1,0,0.5870995,2290 -9313,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1,0,0.78159374,558 -9316,Cc1ccc2c(c1)/C(=N/O)CCS2,0,0.28061748,9685 -9321,CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1,0,0.6312128,1787 -9331,CS/C(=C\[N+](=O)[O-])Nc1ccc(F)cc1,0,0.34280336,7246 -9350,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(Cl)c2)cc1,0,0.89241505,108 -9352,Cc1cccc(NC(=O)c2sccc2-n2cccc2)c1C,0,0.39998522,5590 -9362,Cc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1,1,0.7975135,476 -9383,CN1c2ccsc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O,0,0.30340806,8738 -9415,Cc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C,0,0.38579437,5937 -9432,O=C(c1ccc(Cl)s1)N1CCCC1,0,0.14543131,18171 -9439,CC(C)Nc1nc(SCC(N)=O)nc(N2CCOCC2)n1,0,0.15242924,17659 -9442,Cc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1,0,0.23719427,11875 -9449,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccccc2)c1C#N,0,0.52347773,3117 -9468,C=CCn1cc(-c2ccccc2)cc(C#N)c1=O,0,0.2981001,8951 -9471,CO/N=C/C(=N\Nc1ccc(C)cc1)C(=O)c1ccc(OC)cc1,1,0.6252748,1849 -9487,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1,1,0.9389236,28 -9587,CC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,0,0.45640585,4304 -9597,CN(C)/C=N/C(=S)Nc1ccccc1F,0,0.25459963,10965 -9598,CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N,0,0.6708519,1347 -9609,CCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1,0,0.17804202,15808 -9623,C=CCNC(=S)NNC(=O)CCC(O)CCCCC,0,0.29979926,8880 -9645,CCn1c(C)c(C(C)=O)c(SC)nc1=S,0,0.24811356,11288 -9647,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C,0,0.6331991,1764 -9654,CCC1(C)Cc2c(sc3nc(SC)nc(N)c23)CO1,0,0.51751256,3216 -9658,Cc1ccc(C(=O)c2sc3nsc(C)c3c2N)cc1,0,0.83293796,315 -9694,CN(C)/C=C1/N=C(c2ccccc2)OC1=O,0,0.24896426,11250 -9698,O=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccccc1,0,0.15788816,17274 -9714,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1,0,0.5186158,3195 -9716,CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1,0,0.27135617,10138 -9767,CC1CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1,0,0.17577729,15966 -9771,c1ccc(CSC2=NCCCN2)cc1,0,0.17991123,15694 -9790,O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1,1,0.7283251,877 -9805,COc1ccccc1Cn1c(-c2ccccc2OC)nc2ccccc21,0,0.7773391,577 -9813,Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1,0,0.38098812,6079 -9815,COc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.3277577,7767 -9837,CC(C)OC(=O)C(C)Oc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.13011299,19344 -9854,Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1,0,0.24088776,11695 -9869,O=C(O)Cc1n[nH]c(=O)c2ccccc12,0,0.10161571,21255 -9902,CC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.1844129,15351 -9916,Cc1ccc(C(=O)NCCN(C)C)cc1C,0,0.13536963,18926 -9917,CC1CN(CCCCOc2ccc(C(C)C)cc2)CC(C)O1,0,0.5424547,2874 -9928,COCc1[nH][nH]c(=O)c1C=Nc1ccc(Cl)cc1,0,0.41832945,5138 -9945,COc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1,0,0.27272293,10071 -9978,CCn1c(=O)c(C(=O)NC(C)C)c(O)c2ccccc21,0,0.32005727,8063 -9980,COc1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.26397488,10468 -9998,COc1ccc(NC(=O)c2ccccc2O)c(OC)c1,0,0.31543452,8251 -10043,CCC(C)(C)NC(=O)Cc1ccccc1OC,0,0.18755631,15105 -10068,Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,0,0.08712369,22039 -10086,COc1ccc(CC(C)N2CCN(c3ccccc3)CC2)cc1OC,0,0.19975187,14247 -10092,NC(=O)C1CCCN(CCc2ccccc2)C1,0,0.14670038,18087 -10095,O=C(CCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.3099659,8475 -10105,CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1,0,0.3677885,6464 -10113,CCOCCCNS(=O)(=O)c1ccccc1,0,0.21048795,13551 -10144,CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)c(C#N)c1C,0,0.6470401,1594 -10146,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(F)cc3)CC2)nc1=S,0,0.4357675,4754 -10148,COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1,0,0.59091127,2246 -10156,CCCCCc1nnc(NC(=O)C(=O)OCC)s1,0,0.24831837,11280 -10161,CC(Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1,0,0.14768045,18015 -10169,CCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C,0,0.48447803,3790 -10187,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1,0,0.09293515,21733 -10188,CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1,0,0.24684323,11364 -10192,O=C(COc1ccc(Br)cc1)Nc1ccncc1,0,0.1648011,16779 -10194,Clc1nnc(N/N=C/c2ccccc2)c2ccccc12,1,0.56518936,2550 -10205,O=C(N/N=C/c1ccc[nH]1)c1cccnc1,0,0.21067178,13531 -10213,O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.23081672,12278 -10220,COC(=O)C1C(=O)NCC1c1ccc(OC)cc1,0,0.16400026,16835 -10235,CCOc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OCC,0,0.16219574,16982 -10241,Cc1nc2ncc(Br)cc2[nH]1,0,0.27165148,10123 -10248,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1=O,0,0.08845099,21969 -10252,Cc1ccc(NC(=S)NCc2cccs2)cc1,0,0.37010443,6387 -10263,COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.36640802,6502 -10283,CCCCNCCCOc1cc(Cl)ccc1Cl,0,0.43755233,4717 -10286,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1,1,0.35584927,6823 -10287,CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.1950885,14567 -10326,Cc1c(NC(=O)c2ccc(Br)o2)cccc1C(=O)O,0,0.11883401,20175 -10336,CCOC(=O)CSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1,0,0.6168148,1953 -10354,COCCNC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21,0,0.13735357,18768 -10374,Cc1nc2c(C)cccn2c1C(=O)c1ccccc1,0,0.41911966,5117 -10378,O=C(Nc1ccc(F)cc1)c1ccccc1,0,0.25644818,10872 -10393,CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.58442473,2316 -10419,COc1ccc(C(CC(=O)[O-])NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24662529,11375 -10422,Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1,1,0.50303924,3453 -10451,CC1=NN(c2ccccc2)C(=O)C1(C)C,0,0.17263767,16190 -10456,COc1ccc(N=CC2=C(O)c3ccccc3C2=O)c(OC)c1,0,0.7303965,858 -10480,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.1654012,16735 -10490,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1,0,0.11663643,20306 -10496,CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC,0,0.3625253,6617 -10506,CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1C,0,0.30370218,8723 -10507,Cc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.43155226,4848 -10516,CC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.31924587,8096 -10517,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C,0,0.12778994,19515 -10526,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.09100787,21833 -10529,CCCCCCCCCCNC(=O)C(=O)Nc1ccccn1,0,0.57897675,2383 -10534,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.2645957,10431 -10564,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)CC1,0,0.08231258,22244 -10583,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCc2ccccc21,0,0.61415637,1980 -10616,CCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1,0,0.095090985,21615 -10619,COC(=O)C(O)(c1ccc(N(C)C(=O)OC(C)C)cc1)C(F)(F)F,0,0.16946055,16429 -10629,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.20216225,14090 -10637,COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC,0,0.2258706,12575 -10638,Cc1cc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)no1,0,0.25124702,11153 -10641,O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1,0,0.20681992,13805 -10650,CCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.38732153,5900 -10676,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1,0,0.3810468,6077 -10683,CCCOc1ccc(OCCCCNC(C)CC)cc1,0,0.29320505,9162 -10702,COc1ccc(-c2nc(N)n[nH]2)cc1,0,0.22520836,12618 -10713,COC(=O)c1ccc(Cl)c(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.29980192,8879 -10733,CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1,0,0.22561023,12591 -10734,CCCc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.45277438,4385 -10751,CCCCNC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.21675444,13132 -10756,COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1OC,0,0.43004468,4885 -10759,CCOc1cc(C(=O)NC(C)CC)cc(OCC)c1OCC,0,0.12568921,19653 -10767,Clc1ccccc1CSc1nc2ccncc2[nH]1,0,0.3469981,7101 -10769,O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccnc1,0,0.37859452,6150 -10847,CCOc1ccccc1CNC(=O)Cn1c(=O)oc2ccccc21,0,0.16547434,16729 -10858,CCOC(=O)c1cccnc1SCC(=O)NCc1ccccc1,0,0.1672622,16588 -10868,CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2s1,0,0.48680058,3741 -10884,CCc1cccc(OCCOCCN2CCCC2)c1,0,0.23249108,12169 -10899,CCC(CC)NC(=O)c1ccccc1Oc1ccccc1,0,0.2969536,9002 -10902,N=c1c2c3c(sc2ncn1CCCO)CCCC3,0,0.36576375,6527 -10928,COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl,0,0.71740144,962 -10929,COC(=O)c1cc(NC(=O)CC2NC3CCCCC3NC2=O)cc(C(=O)OC)c1,0,0.06693548,22852 -10940,COC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.09627288,21556 -10955,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc(Br)ccc1Cl,0,0.6043934,2097 -10963,Cc1cc(Cl)c(S(=O)(=O)NCc2ccccc2)cc1OCC(N)=O,0,0.26607051,10368 -11006,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,0,0.14556123,18156 -11016,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC1CCS(=O)(=O)C1,0,0.06745584,22825 -11022,COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1,0,0.2096749,13601 -11031,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1OC,0,0.30292013,8760 -11033,CCN(CC)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.74934185,743 -11082,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1,0,0.865091,184 -11109,CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12,0,0.7371865,811 -11193,CSc1nc(C)cc(OCCO)n1,0,0.21237567,13413 -11196,O=C(CSCc1c(Cl)cccc1Cl)Nc1nccs1,0,0.29187018,9210 -11199,COc1cc(-c2nnc(COc3ccc(Cl)cc3C)o2)cc(OC)c1OC,0,0.5989209,2163 -11230,Cc1ccc(CC2S/C(=C(/C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1,0,0.39553696,5693 -11238,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1,0,0.7453827,769 -11243,OCCN(CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2,0,0.3912879,5798 -11244,Cc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ncc(Cc4ccc(C)cc4)s3)C2=O)cc1,0,0.46727467,4107 -11245,Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O,0,0.51052153,3340 -11286,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.23642285,11920 -11311,CCN(CC)CCCOC(=O)C(OC)(c1ccccc1)c1ccccc1,0,0.41799796,5143 -11322,COc1ccc(N=CC2=C(O)c3ccccc3C2=O)cc1,0,0.68565995,1230 -11325,CCc1cc(=O)oc2cc(OCC(N)=O)c(Cl)cc12,0,0.22594155,12569 -11337,O=C(CSc1c[nH]c2ccccc12)NCC1CCCO1,0,0.1787589,15756 -11349,CC(C)N(C(=O)c1ccccc1-c1ccccc1)C(C)C,0,0.33202273,7622 -11362,CCCN(CCC)Cc1cc2ccccc2c2c1COC2,0,0.7168426,969 -11416,COc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1,0,0.43080148,4868 -11417,CCSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.18208605,15531 -11421,Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.110468015,20698 -11425,CCCC/C(=N\O)c1c[nH]c2ccccc12,0,0.41319805,5240 -11433,CCOc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1,0,0.38450977,5969 -11467,CN(C)C(C/C=N/OCc1cccc(Cl)c1Cl)=C(C#N)C#N,0,0.39551574,5695 -11469,COC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.18763508,15099 -11512,COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3F)ccc12,0,0.36964652,6402 -11523,CCOc1cc(C#N)c(NC(=O)c2cccnc2Cl)cc1OCC,0,0.5828531,2332 -11524,CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1,0,0.21390103,13310 -11532,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccs1,0,0.50303453,3454 -11542,Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1C,0,0.31028908,8462 -11561,COc1ccc(CN2CCn3ncc(C(=O)Nc4ccccc4)c3C2=O)cc1,0,0.29158926,9220 -11568,O=C1c2ccccc2C(=O)N1OCc1ccc(Cl)cc1,0,0.37149683,6346 -11598,Cc1c(Cl)c(-c2n[nH]c(=S)n2CC(C)C)nn1C,0,0.30756435,8578 -11599,COC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC,0,0.24095717,11688 -11612,CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1,0,0.31474462,8274 -11622,Nc1cccc2nc3ccccc3cc12,0,0.6141681,1979 -11644,Cc1ccc(P(C)(=O)c2ccc(C)cc2)cc1,0,0.42495704,4995 -11672,CCCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.16874774,16481 -11687,CCn1c(CCCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.3107285,8443 -11731,Cc1ccc(CNC(=O)CS(=O)CC(=O)O)cc1,0,0.110296935,20711 -11736,Clc1ccc(-c2n[nH]c3c2CCC3)c(Cl)c1,0,0.6017898,2123 -11744,N#CC(c1ccc(Cl)nn1)c1ccccc1Cl,0,0.3485705,7045 -11779,Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1,0,0.17497131,16022 -11781,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1,0,0.09710998,21511 -11788,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.253147,11059 -11795,COc1ccc(CNC(N)=O)cc1OC,0,0.13852783,18677 -11813,CCC1CCC(C(=O)NC(C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)CC1,0,0.0973745,21501 -11815,CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.21305986,13368 -11821,CN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.14743635,18035 -11838,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(Cl)cc1Cl,0,0.89676905,100 -11841,Cc1cc(C)cc(-n2cnc3cc(C(=O)O)ccc32)c1,0,0.23065665,12292 -11849,Cc1ccccc1Oc1cccc(C(=O)/C(C#N)=C/N(C)C)c1,0,0.6875485,1215 -11856,COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc(OC)c1OC,0,0.4871552,3732 -11862,FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1,0,0.6498024,1569 -11866,CCc1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.2832205,9573 -11872,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.23583359,11958 -11885,Cc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.35777205,6758 -11893,CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.31105354,8430 -11898,O=C(O)CNc1nc(Cl)ccc1[N+](=O)[O-],0,0.25020716,11197 -11937,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1,0,0.1601971,17123 -11939,COc1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)c2cccnc12,0,0.25935584,10707 -11941,CCOC(=O)N1CCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)CC1,0,0.24335371,11566 -11947,O=C(NCCN1CCCCC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.27159193,10129 -11953,Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12,0,0.7299016,865 -11990,COc1ccc(-c2nc3ccccc3n2OC(=O)N(C)C)cc1,0,0.4013811,5545 -12015,CCC1(O)CC(C(=O)OC)=NN1C(=O)c1ccccc1,0,0.23570336,11967 -12019,COc1ccc(-c2nc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1,0,0.40178996,5535 -12024,CCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.054490376,23144 -12028,CN(Cc1ccccc1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09212734,21774 -12038,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C,1,0.7730275,595 -12039,CCCc1nnc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)s1,0,0.21336183,13349 -12053,Cc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1C,0,0.22413592,12704 -12067,Cc1ccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.16027933,17119 -12073,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1,0,0.6601686,1456 -12089,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.1344509,19007 -12094,Cc1cc(C)cc(NC(=O)c2nccnc2C(=O)O)c1,0,0.12101895,20007 -12106,CCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.27305126,10048 -12142,CCc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.29493806,9085 -12210,C=CCn1c(SCC(=O)O)nnc1-c1cccs1,0,0.10809769,20856 -12222,CCOC(=O)C1CCCN(Cc2cccs2)C1,0,0.14944741,17890 -12232,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.2981488,8949 -12237,COc1ccccc1NC(=O)CNC(=O)c1ccccc1C,0,0.15685965,17348 -12238,COc1ccc(Cl)cc1NC(=O)Nc1ccc(Br)cn1,0,0.45613942,4314 -12263,COc1cc(C(=O)Oc2cccc(C)c2)cc(OC)c1OC,0,0.44371942,4575 -12301,COc1ccc(OC)c(-c2cn(S(=O)(=O)c3ccccc3)nc2N)c1,0,0.24905811,11244 -12317,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O,0,0.2346358,12026 -12324,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)cc1,0,0.2872815,9395 -12326,COc1ccc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.14176579,18436 -12330,CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.09536668,21600 -12334,Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.28044644,9697 -12335,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1Cl,0,0.13030091,19330 -12343,CCOC(=O)C1CCN(Cc2ccc(F)cc2F)CC1,0,0.18699074,15159 -12349,CCc1nc2ccccc2[nH]1,0,0.2425084,11621 -12461,CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1,0,0.13788167,18724 -12470,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.18429743,15369 -12493,CCCc1nc2ccccc2c(=O)n1N,0,0.18981008,14955 -12494,O=C1CC(c2ccccc2)c2ccc(O)cc2O1,0,0.47708085,3933 -12507,COc1ccccc1CNC(=O)c1cnn2c(C(F)F)cc(C)nc12,0,0.3497707,7008 -12513,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1,0,0.5198876,3172 -12517,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1,0,0.2514598,11146 -12520,COc1ccccc1C(=O)Oc1ccc(C(C)(C)C)cc1,0,0.59478134,2210 -12524,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1,0,0.07673519,22487 -12528,C/C(=N/NS(C)(=O)=O)c1ccc2ccccc2c1,0,0.36223963,6629 -12530,CCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.28834504,9350 -12533,COC(=O)c1cn(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc12,0,0.20909086,13648 -12550,COC(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.1808557,15631 -12551,Brc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.18222962,15524 -12557,COc1ccc(Cl)cc1NC(=S)NCc1ccco1,0,0.36590943,6522 -12561,COC(=O)[C@@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C,0,0.1678746,16543 -12591,COCCCNC(=O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.109850906,20737 -12605,CC(C)OC(=O)n1c(=S)oc2ccccc21,1,0.26180422,10582 -12628,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1,0,0.17571987,15970 -12630,Cc1ccc(NC(=S)NCc2cccn2C)cc1,0,0.20754509,13764 -12634,C=CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.2946814,9095 -12641,CC(C)CCNC(=O)CNC(=O)c1cccs1,0,0.12518631,19708 -12679,COC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.15541421,17455 -12710,CC(C)CCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.14086583,18497 -12753,CC(C)CNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.17860167,15771 -12762,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,0,0.29359484,9149 -12783,Cc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12,0,0.57897675,2384 -12786,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O,0,0.20612958,13846 -12807,CC12CCC(C(=O)Nc3ncc([N+](=O)[O-])s3)(OC1=O)C2(C)C,0,0.32116473,8018 -12836,Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1,0,0.21401614,13303 -12839,CCN(CC)CCOC(=O)c1ccccc1Br,0,0.26172578,10587 -12852,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.20069012,14180 -12854,CCCCOC(=O)Nc1cccc(C(=O)OCC)c1,0,0.23182736,12211 -12864,COc1cc(C(=O)NCCCN2CCCC2=O)cc(OC)c1OC,0,0.111185476,20651 -12871,CCCCCNC(=O)c1ccccc1SC,0,0.23574407,11964 -12911,CC(C)(C)NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.42977116,4891 -12920,CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O,0,0.10972741,20747 -12933,CC(=O)Nc1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)cc1,0,0.22804694,12451 -12941,COc1cc2ccccc2cc1C(=O)O,0,0.14866905,17941 -12949,Cc1ccccc1CNC(=O)c1ccccc1N,0,0.19736473,14402 -12952,CCOC(=O)CNC(=O)c1ccccc1,0,0.14990932,17849 -12957,CCS(=O)CCSC(=N)N,0,0.27285624,10061 -12967,CC1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3453763,7155 -12969,CC(Cc1ccccc1)NC(=O)NC(C)Cc1ccccc1,0,0.3198839,8070 -12977,CCOC(=O)c1c(N)c(C#N)c2n1CCCC2,0,0.31910157,8102 -12987,Cc1sc2ncnc(NCc3ccccc3)c2c1C,0,0.61974674,1913 -13005,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1Cl,0,0.39116454,5804 -13014,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1,0,0.22758324,12474 -13034,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.2549879,10944 -13038,c1ccc(OCCCCN2CCOCC2)cc1,0,0.23745476,11870 -13065,CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC,0,0.48021334,3875 -13074,O=C(Nc1ccccc1)NC1CCCCC1,0,0.21661311,13140 -13075,CC(C)OCC(O)CS(=O)Cc1ccccc1,0,0.2680527,10274 -13083,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.3359307,7476 -13090,CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.1735111,16126 -13091,C#CCn1c(=NC(=O)c2cccs2)sc2cccc(OCC)c21,0,0.6229415,1881 -13097,COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.27177283,10117 -13104,CC(=O)c1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1,0,0.22929952,12381 -13112,Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.31387046,8310 -13147,CCCc1nnc(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)s1,0,0.21103515,13509 -13164,COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC,0,0.505613,3418 -13186,COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC,0,0.36603448,6518 -13188,CC(C)(C)C(=O)Nc1cccc(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1,0,0.4041133,5465 -13195,COc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1,0,0.51306707,3301 -13197,CCCCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.16237421,16965 -13209,Cc1sc(NC(=O)c2ccccc2)c(C(=O)NC(C)C)c1C,0,0.57411975,2451 -13239,O=C(Nc1ccc(F)cc1)c1ccccc1F,0,0.2747208,9969 -13244,O=C(O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.22278018,12773 -13248,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1C,0,0.31833294,8132 -13258,CCCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.07617139,22508 -13262,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1,0,0.19345163,14683 -13271,CC1CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.3742343,6263 -13277,CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.2340295,12061 -13292,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.31689832,8195 -13331,COc1ccc(Cl)cc1NC(=O)CC(C)c1ccccc1,0,0.31635514,8223 -13395,CC(=O)c1ccc(OCCCN2CCCCC2)cc1,0,0.3172597,8177 -13397,Nc1nc(CN2CCC(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.5159446,3244 -13404,CCCCN(CC)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.08660336,22067 -13407,CCOC(=O)c1sc(Nc2ccccc2)nc1C,0,0.36839858,6442 -13415,COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1,0,0.50454915,3432 -13439,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1,0,0.67103153,1343 -13447,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.12544754,19682 -13478,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,0,0.27487966,9958 -13488,CCOC(=O)c1c(NC(=O)c2cc(CC(C)C)on2)sc(C(C)=O)c1C,0,0.3695267,6405 -13504,COc1cccc(NC(=O)CN2CC(c3ccccc3)CC2=O)c1,0,0.14465016,18240 -13530,CCN(CC)CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O,0,0.13594808,18887 -13567,FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Cl)cn2)n1,0,0.6369482,1717 -13579,CCC(Cc1ccccc1)NC(=O)CCn1cccc1,0,0.13765092,18741 -13590,COC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O,0,0.5838392,2322 -13627,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCCCC1,0,0.0939134,21687 -13651,O=C(NCc1cccs1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.38157913,6055 -13685,CN1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.47420496,3987 -13694,COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c2ccccc12,0,0.18576382,15258 -13696,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c1,0,0.25468823,10959 -13701,COc1ccc(C2SCC(=O)N2C)cc1,0,0.20154573,14132 -13704,CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O,0,0.37778115,6179 -13715,CCOC(=O)C(CC)n1nc(C)n2c(cc3occc32)c1=O,0,0.12738502,19541 -13722,COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.50650144,3408 -13726,COc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC,0,0.7190328,951 -13741,Cc1c(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.14453784,18247 -13755,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCCc1ccc(Cl)cc1,0,0.14663276,18090 -13766,CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,0,0.7243633,898 -13786,O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.12100646,20009 -13794,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.17792225,15817 -13795,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.13455643,19004 -13798,COC(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.09744847,21498 -13801,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.1830673,15456 -13805,CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1,0,0.25614414,10888 -13806,CCn1c(=NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(OC)ccc(OC)c21,0,0.29549062,9064 -13810,CSc1ccc(Cn2nnc(C(=O)Nc3ccc(C)c(C)c3)c2N)cc1,0,0.51566297,3253 -13825,COc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1OC,0,0.43801787,4702 -13837,CCOC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1)OCC,0,0.21708904,13113 -13852,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)O)c1C,0,0.22467744,12662 -13857,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.1669227,16614 -13873,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1Cl,0,0.11228509,20582 -13876,O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1,0,0.29990342,8874 -13883,CCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.22380832,12718 -13890,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccccc3)c2cc1C,0,0.31878808,8118 -13917,S=c1[nH]c2cc(Cl)ccc2s1,0,0.34626865,7126 -13951,Nc1ccc(Nc2ccncc2[N+](=O)[O-])cc1,0,0.31401932,8301 -13957,COCCNS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1,0,0.35925454,6701 -13987,COc1ccccc1CNC(=O)c1ccccc1OC,1,0.17978661,15701 -13991,O=C(CCc1ccccc1)Nc1ccc(F)cc1F,0,0.22042522,12921 -13996,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.102511,21203 -13999,Cc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1,0,0.3957131,5688 -14015,CCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1,1,0.57353806,2459 -14019,COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)c1,0,0.6452826,1612 -14029,Cc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.5153372,3262 -14039,CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1,0,0.22228473,12803 -14044,CCN(CCC(=O)Nc1ccc(Br)c(C)c1)Cc1ccccc1,0,0.27926773,9749 -14051,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.3665043,6496 -14068,COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.56671304,2528 -14085,CCOC(=O)/C(C(N)=NCC(C)C)=C(/O)c1ccccc1,0,0.16073734,17089 -14095,COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.13751173,18756 -14098,Cc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1C,0,0.3266925,7809 -14109,Cc1cc(SCCOc2ccc(Br)cc2)nc(N)n1,0,0.5091067,3367 -14117,COC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1,0,0.17445146,16054 -14123,Cc1cc(C)c(OCCCCCNCCO)c(C)c1,0,0.44460443,4553 -14144,CCOC(Cn1c(-c2ccc(OC)cc2)nc2ccccc21)OCC,0,0.54422283,2850 -14157,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1Cl,0,0.3405988,7319 -14180,CCn1c(=NC(=O)c2ccco2)sc2cccc(F)c21,0,0.48509264,3779 -14196,CNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,0,0.44319445,4583 -14197,CCNC(=S)NNC(=O)Nc1ccccc1,0,0.17187864,16248 -14211,CC(C)OCCCNC(=O)c1ccc(Br)cc1,0,0.18627334,15219 -14213,CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.24102026,11687 -14225,CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC,0,0.3321717,7617 -14228,COc1cc(CNCCO)ccc1OC1CCCC1,0,0.25361094,11034 -14236,Cc1ccc(C(=O)NCCc2csc(C)n2)cc1,0,0.11065185,20684 -14289,O=C1CC(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1,0,0.47770584,3923 -14300,CCN(CC)S(=O)(=O)c1ccc2nc(SC)sc2c1,0,0.29751518,8975 -14307,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1)N1CCOCC1,0,0.2776625,9823 -14309,Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1,1,0.79548997,493 -14349,COc1ccc(C(=O)Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.36631182,6506 -14352,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)c(Cl)c1,0,0.10267506,21197 -14362,Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,0,0.21552834,13207 -14383,Cc1ccc(N/C(CSC(N)=O)=N\S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24389793,11529 -14386,Cc1cccc(NC(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.09128436,21822 -14390,CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1Cl,0,0.43929937,4674 -14391,COc1ccc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.21137671,13486 -14392,COc1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.17100443,16323 -14402,CCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F,0,0.20804687,13726 -14424,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1,0,0.3010586,8832 -14436,Cc1cccc(NCc2nc3ccccc3n2C)c1,0,0.4277511,4937 -14437,CCOc1cccc2sc(NC(=O)CC)nc12,0,0.38352507,6000 -14448,Clc1ccc(-c2cn3cccnc3n2)cc1Cl,0,0.39348346,5741 -14474,COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.33975986,7344 -14484,CCOC(=O)/C(C#N)=C/NC(=O)NC(C)(C)C,0,0.37934205,6127 -14500,CCC(C)N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.33904162,7371 -14505,CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.15419278,17538 -14515,CCOC(=O)CN1NC2(CCC(C(C)(C)C)CC2)NC1=S,0,0.34474775,7169 -14521,Cc1nc(NC(=O)c2ccc(Br)o2)sc1C,0,0.35669026,6784 -14533,O=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.18017855,15681 -14544,Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.14232138,18395 -14560,Brc1ccc(CN2CCSCC2)cc1,0,0.3070803,8600 -14566,CCOc1ccccc1N1CCN(Cc2ccco2)CC1,0,0.37745425,6184 -14580,COc1ccc(CCNC(=S)Nc2ccccc2C)cc1,0,0.33417335,7539 -14597,O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.3329306,7589 -14604,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1,0,0.10697082,20942 -14605,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Br)cc1,0,0.44778594,4487 -14606,NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1,0,0.32855862,7736 -14636,CCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1,0,0.13366652,19071 -14664,COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.4059598,5423 -14665,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.24760538,11322 -14667,CCCCN=Cc1sc2ccc(OCC)cc2c1O,0,0.53714675,2946 -14694,Cc1ccc2nsnc2c1S(=O)(=O)N1CCOCC1,0,0.23014566,12331 -14703,Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O,0,0.2783329,9796 -14712,Cc1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)s1,0,0.40255287,5511 -14735,Cc1ccc(CC(=O)N2CC(C)OC(C)C2)cc1,0,0.120221704,20068 -14746,C/C(=C\C(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.28066644,9682 -14765,Cc1ccc2cc(S(=O)(=O)NCCC(=O)O)ccc2c1,0,0.17548439,15985 -14773,CCC(C)n1c(S(=O)(=O)O)nc2ccccc21,0,0.22183137,12842 -14813,O=S(=O)(Nc1cc(Cl)ccn1)c1ccc(Cl)cc1,0,0.40234956,5519 -14827,COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O,0,0.35609287,6812 -14836,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.23124927,12245 -14842,CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.38505232,5951 -14843,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.14535493,18178 -14847,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1,0,0.2042293,13957 -14856,Clc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1,0,0.48600638,3762 -14868,Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O,0,0.27110374,10151 -14941,CCCC1(C)SC(NC(C)=O)=NN1C(C)=O,0,0.16894433,16464 -14980,Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2,1,0.8431085,271 -14989,Cc1cc(C)cc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.19581,14510 -14992,O=C1C(=O)N(c2ccccc2)c2ccccc21,0,0.4652885,4147 -14994,CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.060921103,23017 -14995,CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1,0,0.14658469,18097 -15064,COc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1,0,0.4041486,5463 -15066,CCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21,0,0.09636281,21550 -15082,O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23552917,11974 -15096,CCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.22748254,12482 -15121,COP(=O)(CC(=O)O)c1ccccc1,0,0.13523753,18942 -15131,CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.37901887,6137 -15135,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.1672045,16593 -15137,COc1cc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc(OC)c1OC,0,0.5303984,3032 -15171,CSc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.5048984,3427 -15224,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1OC,0,0.28944337,9316 -15237,COc1cccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c1,0,0.7232218,914 -15269,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(C)c2)c1C,0,0.5700024,2488 -15270,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C,1,0.6964109,1138 -15275,CCOC(=O)C(Cc1ccccc1)NC(C)=O,0,0.15688576,17345 -15325,CC(Nc1cccc2ccccc12)C(=O)N/N=C/c1ccccn1,0,0.38916168,5864 -15352,CCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1,0,0.70394486,1069 -15363,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1,0,0.23861273,11808 -15372,C[NH+](C)CCOC(=O)C1(c2ccccc2)CCOCC1,0,0.18381228,15407 -15373,CSc1ccccc1NC(=O)c1cc(C(C)C)on1,0,0.43147925,4852 -15379,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1OC,0,0.3879246,5887 -15398,CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3F)c2)C1,0,0.24862295,11266 -15401,O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.26163745,10595 -15419,CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.1383079,18698 -15468,CCOc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.35861114,6727 -15476,OCCCCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.7718261,603 -15492,COc1ccc(C)cc1NS(=O)(=O)c1ccc(Br)s1,0,0.4663035,4123 -15531,Cn1cc(C=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.25070366,11175 -15543,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.33117583,7648 -15554,COC(=O)c1sccc1NC(=S)N1CCCCC1,0,0.16813749,16524 -15585,CCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12,0,0.4216371,5060 -15596,O=C1NCCN1Cc1ccc(F)cc1,0,0.19392838,14645 -15600,CCCCN(C)C(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.12893972,19445 -15633,CCOC(=O)C1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.035463285,23389 -15646,COc1ccc(OC)c(C2=NOC(C(=O)Nc3ccccc3SC)C2)c1,0,0.40384582,5474 -15673,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.17024325,16373 -15687,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.15059048,17786 -15691,COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1c1ccc(F)cc1,0,0.4279254,4931 -15711,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1,0,0.24484585,11477 -15742,CCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC,0,0.7654243,651 -15755,COc1cccc(N/C(SC)=C(/C#N)C(N)=O)c1,0,0.17804666,15807 -15765,COCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.13633867,18856 -15768,COc1cc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc(OC)c1OC,0,0.063589126,22956 -15775,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)c(OC)c1,0,0.44488707,4544 -15782,Cc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2cccs2)cc1,0,0.20197429,14103 -15831,COc1cccc(Nc2ncccc2C(=O)Nc2ccccc2)c1,1,0.40529817,5432 -15839,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccc(F)cc2)C1,1,0.39812493,5636 -15853,Cc1ccc(C)c(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)c1,0,0.53572977,2967 -15881,CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.37183988,6333 -15882,CC1C(=O)CCN(C(C)(C)C)C1C,0,0.2141182,13295 -15885,Cc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1,0,0.37620795,6210 -15887,O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.3814783,6058 -15909,O=S(=O)(c1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1,0,0.32777837,7762 -15916,COc1ccc(OP(C)(=O)Nc2ccccn2)cc1,0,0.2535874,11036 -15952,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1,0,0.21378675,13322 -15953,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(C)C,0,0.10603048,21005 -15966,COc1nc(OCC#N)nc(N(C)C)n1,0,0.24606282,11413 -15981,Cc1cccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.21406505,13299 -15992,COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1Cl,0,0.34368268,7212 -16003,Cc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)n1,0,0.2544519,10971 -16019,Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1,0,0.87863797,144 -16023,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccc(Cl)cc1,0,0.168686,16486 -16029,Cc1ccccc1NC1=C(Cl)C(=O)OC1NC(=O)c1ccccc1,0,0.38251758,6031 -16032,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1OC,0,0.15975961,17154 -16040,CC(C)Oc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.15825352,17244 -16058,Cc1cc(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)s1,0,0.38007164,6106 -16061,O=c1c2c(C(F)(F)F)cc(C(F)(F)F)nc2[nH]n1-c1ccccc1,0,0.5217178,3142 -16063,CCC(Cc1ccccc1)NC(=O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.1911375,14854 -16071,CSc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1,0,0.1470853,18062 -16083,CCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.27121547,10147 -16091,CCc1ccc(CNC(=O)C2CC(=O)N(CCc3ccc(C)cc3)C2)cc1,0,0.19329078,14696 -16093,O=C(NC1CCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.10949295,20771 -16104,COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1,0,0.15154684,17721 -16115,O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.087157734,22036 -16120,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.18509397,15314 -16121,COC(CNC(=O)C1CC(=O)N(CCc2ccccc2)C1)OC,0,0.07031336,22733 -16136,CC(C)CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13961503,18603 -16145,Cc1c2cnn(CC(=O)O)c(=O)c2c(C)n1Cc1ccccc1,0,0.32880387,7726 -16151,COc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1OC,0,0.32083613,8033 -16153,COc1cccc(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)c1,0,0.51751465,3215 -16210,CC(=O)NCCn1c(SCc2ccccc2C)nc2ccccc2c1=O,0,0.2674032,10302 -16231,CCCCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.10760896,20893 -16237,CCN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)CC1,0,0.34610116,7135 -16239,Cc1cc(C)n(Cc2n[nH]c(=S)n2Cc2ccccc2)n1,0,0.19757982,14387 -16247,Cc1ccc(C(=O)/C=C2\NCC(C)NC2=O)cc1,0,0.319658,8086 -16254,CCOC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08923689,21935 -16256,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1,0,0.3263097,7828 -16258,Cc1cccc(C)c1OCC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,1,0.5949194,2209 -16344,CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.12491048,19725 -16349,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccccn1,0,0.09322062,21717 -16380,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12,0,0.71716964,965 -16391,COc1ccc(C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.21910077,12997 -16401,COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1,0,0.4412297,4628 -16416,Brc1cccc(OCCOCCn2ccnc2)c1,0,0.27056113,10177 -16432,CCOc1ccc(-c2cc(C)n3nc(C(N)=O)cc3n2)cc1,0,0.40186617,5534 -16437,Cc1ccc(C2=[N+]([O-])C(C)N(O)C2(C)C)o1,0,0.18449178,15346 -16448,COc1ccc(OC)c(C2CC(=O)C(C)C(c3cc(OC)ccc3OC)N2)c1,0,0.53092605,3024 -16461,COC(=O)c1cc(NC(=O)Nc2cc(OC)ccc2OC)cc(C(=O)OC)c1,0,0.18239275,15515 -16475,CSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F,0,0.4087419,5352 -16502,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.51332235,3298 -16505,Cc1ccc2c(C)ccc(O)c2n1,1,0.48632035,3754 -16521,Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1,0,0.13764209,18743 -16558,CNC(=O)N1CCN(C(=O)NC)CC1,0,0.13000919,19358 -16559,NCC12CC3CC(CC(O)(C3)C1)C2,0,0.31012198,8472 -16615,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.41188604,5268 -16669,CC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1,0,0.32570106,7856 -16687,CCOc1cc(C=O)ccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.36223403,6630 -16692,C=CCc1ccc(OCCOCCNCCCC)c(OC)c1,0,0.26148942,10600 -16697,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC,0,0.6410106,1666 -16719,Cn1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O,0,0.09355403,21703 -16728,CCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1,0,0.20484048,13928 -16769,O=C(c1cccs1)c1coc2ccc(O)cc12,0,0.47140157,4037 -16776,CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O,0,0.2137468,13323 -16785,CSc1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1,0,0.24152562,11664 -16802,CCNC(=O)c1cc(Br)ccc1Cl,0,0.15108036,17754 -16810,CN(C)C(=O)c1cc(Br)ccc1Cl,0,0.2222182,12807 -16826,O=C(Nc1ccccc1)c1cccnc1N1CCCC1,0,0.23529898,11989 -16849,CCOc1ccc(Cl)cc1S(=O)(=O)NCc1cccnc1,0,0.26429984,10448 -16850,COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1cccnc1,0,0.30439,8702 -16881,CN(C)Cc1ccccc1OC(=O)N(C)C,0,0.2313155,12241 -16884,Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1,0,0.8661478,180 -16897,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC,0,0.5071612,3400 -16903,COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1,0,0.36725074,6476 -16946,CCc1nnc(SCCSc2nnc(CC)n2N)n1N,0,0.16277377,16935 -16974,Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.32468253,7880 -16977,O=C(CCCOc1ccc(Cl)cc1)NCC1CCCO1,0,0.16700695,16610 -16988,COCCCNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.5690974,2501 -16990,Cc1ccc(F)c(NC(=O)CCc2ccccc2)c1,0,0.2410974,11683 -16993,Cc1cc(C)c(OCCOCCN2CCNCC2)c(C)c1,0,0.3307916,7671 -17001,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1,0,0.37798825,6170 -17002,Cc1cc(C)cc(N2C(=O)CC(N(C(=O)c3ccco3)c3cc(C)cc(C)c3)C2=O)c1,0,0.26330686,10509 -17006,CCOC(=O)N1CCN(C(=S)NCCOC)CC1,0,0.14252873,18383 -17016,COc1ccc(OC)c(-n2c(-c3cnccn3)n[nH]c2=S)c1,0,0.24641225,11390 -17020,CC(=O)NC1C(=O)N(CC(C)C)c2ccccc21,0,0.21586098,13191 -17024,Cc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1,0,0.21182202,13459 -17077,O=C(Nc1ccc(O)cc1)C1CCCO1,0,0.2178905,13069 -17099,CN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1,0,0.7305446,856 -17135,CCSc1cc(C)nc2ncnn12,0,0.157833,17279 -17159,Cc1cc(C)c(C(=O)c2ccc(C(=O)NC(C)(C)C)cc2)c(C)c1,0,0.5467736,2814 -17189,Cc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1,0,0.19876342,14323 -17193,O=C(CSc1ncn[nH]1)NCc1ccccc1,0,0.1382301,18705 -17199,Cc1ccc(Cc2nc(-c3ccccn3)no2)cc1,0,0.18761711,15100 -17200,COc1ccc(NC(=O)NCc2ccncc2)cc1,0,0.21203414,13439 -17223,O=C1CCC([N+](=O)[O-])C(c2cccc(Cl)c2Cl)N1,0,0.16917764,16448 -17230,Fc1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1,0,0.6120073,2004 -17252,CN1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.49676687,3563 -17282,O=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.20130597,14147 -17283,COc1cc(C(=S)N2CCCC2)cc(OC)c1O,0,0.33253396,7602 -17296,CC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2)s1,0,0.23320998,12117 -17310,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.20323232,14032 -17312,Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1C,1,0.7630268,665 -17342,CC(NC(=O)Cc1c(F)cccc1Cl)C1CCCO1,0,0.10616893,20995 -17354,O=C(NCc1ccccc1F)c1ccc2c(c1)OCO2,0,0.14919223,17911 -17362,N#Cc1c(SCc2ccccc2)sc(C(=O)c2ccccc2)c1N,0,0.79175705,518 -17375,COc1ccc(NC(=O)OCC(C)C)cc1OC,0,0.18088613,15629 -17380,Cc1c(C#N)c2ccccc2n1CC(=O)NC(C)c1ccccc1,0,0.38989684,5841 -17385,N#CCSCC(=O)Nc1ccc(Br)cc1,0,0.24057053,11718 -17397,Cc1cccc(-n2cnc(C(=O)N/N=C\c3ccc(Br)cc3)c2)n1,0,0.5234427,3118 -17408,CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1Cl)NC(=O)OC(C)(C)C,0,0.28504533,9498 -17419,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,0,0.36019418,6682 -17427,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1,0,0.3139168,8307 -17429,Cc1cc(Cl)ccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.102933556,21183 -17437,CCOc1ccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)cc1,0,0.62407315,1864 -17484,CNc1ncc(C(=O)C(C)(C)C)s1,0,0.17530537,15999 -17486,COc1ccc(C(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.37229946,6316 -17489,CO/N=C/NC(=O)NOCc1ccc(Cl)cc1Cl,0,0.32758266,7772 -17505,FC(F)(F)c1ccc(CN2CCCCCC2)cc1,0,0.335988,7475 -17523,CCOC(=O)C1=C(O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C,0,0.6020432,2119 -17537,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.10069981,21319 -17591,CCCSc1nsc(SCCC)c1C#N,0,0.28552526,9476 -17595,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccccc1,0,0.4923659,3638 -17597,Cc1cccc(C(=O)NCCN(C)C)c1,0,0.115914576,20360 -17601,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)NC1CCCCC1,0,0.05873435,23067 -17603,O=C(CN1CCCC1)Nc1ccccc1Cl,0,0.1818338,15556 -17609,C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.20026395,14208 -17624,COc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.18987638,14947 -17632,Cc1ccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)cc1,0,0.4590886,4259 -17645,CCCCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.31693497,8192 -17648,COc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.17120409,16310 -17654,COc1ccc(OCC(=O)Nc2ccccc2O)cc1,0,0.2499033,11220 -17656,Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1,0,0.54636973,2822 -17661,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.36907628,6421 -17662,CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.4136193,5233 -17670,CCCCN(C(=O)c1cnc2n(c1=O)CCS2)c1ccccc1,0,0.10725432,20927 -17672,CCN(c1ccc(OC)cc1)c1ncnc2nc[nH]c12,0,0.4325277,4826 -17707,C=CCc1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1,0,0.5692354,2498 -17711,Cc1ccc(-c2nc(-c3ccccc3)no2)cc1,0,0.33110356,7650 -17724,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1,0,0.17866156,15768 -17731,CCOc1cc(CN2CCN(CCOCCO)CC2)ccc1OC,0,0.19632012,14475 -17732,C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc(O)c(CC)c1=O,0,0.60308516,2111 -17740,Cc1cccc(C)c1OCC(O)CNC(C)C,0,0.27364537,10018 -17756,CCCCCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.23361656,12098 -17776,COc1c(C(C)C)cc(NC(C)=O)cc1C(C)C,0,0.2575975,10800 -17777,O=C(OCc1ccc(Cl)cc1)c1cnccn1,0,0.23136239,12236 -17782,CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N,0,0.6565126,1498 -17800,CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,0,0.26876366,10251 -17809,COc1cccc(Nc2ncnc3nc[nH]c23)c1,0,0.3468058,7111 -17812,CCNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.18603882,15232 -17843,COc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC,0,0.4938611,3604 -17880,CC1CC(C)CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.4304176,4876 -17887,Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.5332482,2995 -17902,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1,0,0.5965438,2187 -17927,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C,0,0.2498079,11226 -17953,O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.54748005,2802 -17959,CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.12144485,19984 -17960,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCOCC1,0,0.1310251,19274 -17963,CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.29376632,9144 -17983,COc1ccc(C2SCC(=O)N2CCCN(C)C)cc1,0,0.16300946,16919 -17987,COc1cc(C2SCC(=O)N2CCCN(C)C)cc(OC)c1OC,0,0.25805637,10779 -17990,CCC(C)(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.20248385,14072 -18011,Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.24943687,11235 -18015,CN1CCC(=NNC(=O)C(=O)NC(C)(C)C)CC1,0,0.15800409,17266 -18016,Cc1cc[n+](CC(=O)c2cccs2)cc1,0,0.21919948,12994 -18063,CCOC(=O)N1CCN(C(=O)C2CCCCC2)CC1,0,0.13149665,19237 -18068,CCN1CNC(=S)N(c2cccc(C)c2C)C1,0,0.23309708,12129 -18086,COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1OC,0,0.49907094,3521 -18099,CCC(=NCCCn1ccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17063428,16353 -18103,CC12CCC(C(=O)Nc3ccccc3Br)(C/C1=N\O)C2(C)C,0,0.32222915,7975 -18104,Cn1c(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)nc2ccccc21,0,0.7156018,979 -18108,CCN1CNC(=S)N(c2cc(C)ccc2C)C1,0,0.23656368,11912 -18136,CCOc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1,1,0.926767,51 -18147,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1,0,0.169664,16419 -18148,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.14979999,17858 -18160,C=CCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC,0,0.21549067,13208 -18175,O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1,0,0.58214897,2342 -18176,Cc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,1,0.7825305,553 -18190,CCC(C)NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.14650843,18100 -18200,COc1ccc2c(c1OC)C(=O)OC2Nc1ncccc1C,0,0.34335783,7223 -18216,CCCCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.06878303,22789 -18227,Cc1c(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.30210057,8793 -18237,Cc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1,0,0.7147069,986 -18240,Cc1ccc(O)c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1,0,0.53296167,3002 -18243,CC(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.09067922,21848 -18255,CCc1n[nH]c(=O)c2cc3oc(C)cc3n12,0,0.25814727,10771 -18266,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.2699474,10205 -18278,CCCn1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.73407716,832 -18279,CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21,0,0.6663024,1401 -18284,Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N,0,0.43302533,4815 -18289,Cn1c(SCc2ccccc2)nnc1-c1cnccn1,0,0.120422,20049 -18306,CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N,0,0.5999463,2156 -18312,Cc1ccccc1NC(=O)CSc1nc2ccccc2o1,0,0.27400702,9996 -18316,O=C1OCCC1Sc1nnc(-c2ccc(O)cc2)o1,0,0.17117828,16314 -18317,CC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)O,0,0.07509468,22557 -18337,CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.92924017,45 -18338,CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.9268381,50 -18340,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1,0,0.16565306,16717 -18382,COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC,1,0.92177707,58 -18391,CC(=O)Nc1nnc(SCc2ccccc2F)s1,0,0.17159182,16271 -18409,CCOC(=O)CN1NC2(CCC(C)CC2)NC1=S,0,0.2772718,9843 -18420,CN1CCN(/C=N/C2=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1,0,0.4011686,5556 -18432,CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCCN3CCOCC3)c2cc1OC,1,0.6211401,1902 -18463,CCSc1nnc(-c2ccncc2)o1,0,0.15386337,17559 -18473,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Oc1ccccc1,0,0.46911368,4087 -18495,c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.2960372,9040 -18496,O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2,0,0.43582454,4750 -18506,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1,0,0.76181334,669 -18512,CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)c1ccccc1,0,0.3869976,5905 -18513,CC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-],0,0.4641487,4170 -18524,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1,0,0.6870507,1218 -18527,CN1C(=O)CC(NNC(=O)c2ccccc2)C1=O,0,0.093976796,21683 -18544,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C,0,0.36740562,6471 -18545,Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@@H]3C2=O)cc1,0,0.7652985,652 -18575,Cc1cc(C)n(-c2nc(NCCC(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.50023323,3504 -18599,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC,0,0.15568744,17429 -18600,CCC(C)[C@H](NC(=O)NCc1ccccn1)C(=O)OC,0,0.11582592,20369 -18612,Cc1nc2c(c(-c3ccccc3)c1C#N)C(=O)c1ccccc1-2,0,0.88696444,124 -18638,CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1,0,0.64995795,1567 -18640,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1,0,0.21632257,13166 -18641,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(OC)c1,0,0.5682287,2510 -18645,O=C(/C=N/O)CCCCCCN1CCCCCC1,0,0.33290148,7590 -18659,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.26391762,10471 -18673,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.33515272,7504 -18685,COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.17971422,15706 -18703,CCCCCCCSc1nc(N)cc(=O)[nH]1,0,0.13548839,18920 -18733,COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1,0,0.22408262,12708 -18742,Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.22438149,12690 -18745,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCSCC1,0,0.20085211,14173 -18762,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.3693431,6411 -18763,CC(C)COC(=O)Nc1ccc(C(=O)O)cc1,0,0.16382155,16845 -18767,CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C,0,0.30225906,8785 -18775,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1,0,0.5682287,2511 -18776,CCCCCCC1CC(C)(/C(C)=N/NC(N)=O)OC1=O,0,0.07224069,22674 -18792,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.1489651,17928 -18795,CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)OC,0,0.07739026,22456 -18808,CCCc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N,0,0.37308902,6292 -18826,COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C(C)C)s1,0,0.09153358,21805 -18884,COC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.33682236,7440 -18928,CC(C)Oc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1,0,0.2464591,11389 -18938,CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O,0,0.24197309,11648 -18950,COC(=O)Cc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.163309,16886 -18983,Cn1cnc([N+](=O)[O-])c1Nc1ccc(O)cc1,0,0.38819852,5878 -18994,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.30976245,8484 -18998,CSCCC(=O)N1C(C)CCCC1C(=O)O,0,0.15640746,17379 -19000,COc1ccc(C(=O)c2ccc(OC)c3cccc(O)c23)cc1OC,0,0.6526655,1539 -19002,Oc1ccccc1/C=N/n1cnnc1,0,0.17186657,16249 -19016,CNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1,0,0.36975116,6399 -19017,Cc1nc(SCC(N)=O)[nH]c(=O)c1CCC(C)C,0,0.05055465,23226 -19065,Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1,0,0.64086354,1671 -19066,COC(=O)CC1SC(=O)NC1=Nc1ccc(O)cc1,0,0.23171897,12214 -19067,COc1ccccc1Oc1c(C)oc2c(CN(C)C)c(O)ccc2c1=O,0,0.52235126,3129 -19070,Cc1cccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)c1,0,0.4146962,5212 -19089,CCN1C(=O)N(c2ccc(Cl)cc2)C(C)=CC1(C)C,0,0.3310816,7652 -19101,CC(Cc1ccccc1)N/C=C1\CC(=O)NC1=O,0,0.35772505,6762 -19111,O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1,0,0.35783577,6757 -19116,CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21,1,0.39510483,5701 -19122,COC(=O)Cc1c[nH]c2cccc(OCC(O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12,0,0.605079,2085 -19146,CC(C)(C)C(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N,0,0.85937977,210 -19149,CC(=NCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10534667,21048 -19228,CN1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1,0,0.34453955,7176 -19249,CCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O,0,0.51435566,3282 -19275,CCCCCC(O)(CCCCC)C(=O)NNc1ccccc1,0,0.69115204,1190 -19300,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1O,0,0.44903776,4464 -19325,CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2,1,0.26128522,10612 -19340,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0,0.5475182,2801 -19355,COC(=O)c1cc(C)nc(N)c1C#N,0,0.27588648,9892 -19386,FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1,0,0.37291467,6297 -19390,CC(=O)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,0,0.38996437,5839 -19406,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCn1ccnc1,0,0.6859744,1226 -19411,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.45592946,4317 -19441,CCc1nc(N[C@H](C(=O)O)C(C)CC)c2oc3ccccc3c2n1,0,0.54176426,2886 -19444,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.63382465,1752 -19448,COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2ccc(OC)cc2OC)cc1,0,0.25884768,10733 -19475,CSCCC(N=Cc1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.19669962,14447 -19489,CC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.24161127,11661 -19524,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,0,0.25605747,10892 -19525,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.30489796,8683 -19559,CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c1,0,0.10774125,20881 -19606,Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn23)n1,1,0.8435199,269 -19642,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2)o1,0,0.2256656,12588 -19665,Cc1ccc(/C=N/NC(=O)Cn2nccc2C)o1,0,0.24987906,11224 -19673,CC(C)n1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.7994284,462 -19674,CCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21,0,0.40798804,5372 -19707,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.20703039,13789 -19718,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1,0,0.23438837,12044 -19726,CCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,1,0.91667527,62 -19728,Cc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4n[nH]c(C)c43)o2)cc1,1,0.27151257,10134 -19767,COc1ccc(CCn2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1OC,0,0.09613121,21560 -19824,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1F,1,0.9305581,39 -19833,COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1,1,0.746057,761 -19836,COc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)Nc1cccc(C)c1,0,0.10616859,20996 -19863,CC(=O)Nc1nc2ccccc2n1Cc1ccccc1,0,0.33125964,7647 -19869,O=C(O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.23456386,12033 -19892,CCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.36164844,6646 -19897,Cc1cc(C)n(CC(=O)N/N=C/c2ccc(C)o2)n1,0,0.25271136,11087 -19899,Cc1ccnn1CC(=O)N/N=C/c1ccco1,0,0.076080225,22515 -19909,N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCN2CC1,1,0.8155453,391 -19924,CCCCn1c(O)c(C(C)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.11310057,20530 -19935,CC(/C=C\c1cccnc1)=C/C(=O)O,0,0.6259634,1840 -19953,O=C(Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1)c1ccccc1,0,0.4723703,4015 -19979,C/C(Cl)=C/CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.3593344,6700 -19999,COc1cccc(CNCCSc2nnnn2C)c1OC,0,0.17427427,16068 -20021,CC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.1275311,19533 -20029,COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1,1,0.87063265,165 -20040,Cc1cc(=O)oc2cc(OCC3CC(c4ccc(Br)cc4)=NO3)ccc12,1,0.7886449,529 -20052,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1,0,0.26977405,10217 -20072,COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(O)c(OC)c1,0,0.3221572,7981 -20141,COc1ccccc1N1CCN(C(=O)C(OC(C)=O)c2ccccc2)CC1,0,0.20333552,14020 -20167,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2Cl)o1,0,0.5515665,2735 -20174,CC/C(C)=C1\SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O,0,0.47341323,4001 -20181,Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1,0,0.7413051,783 -20211,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1,0,0.26021057,10666 -20219,Cc1cc(C)c(C#N)c(SCc2cc3c(cc2Cl)OCO3)n1,0,0.7088953,1031 -20246,CCOC(=O)Cc1csc(SC(C)C(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.14754008,18027 -20255,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(C)cn3)CC2)cc1,0,0.095202774,21608 -20259,COc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.50085866,3492 -20260,Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1,0,0.72349024,910 -20265,N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1,0,0.301274,8826 -20268,CCC(C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.08020792,22331 -20292,C=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.4536778,4360 -20300,Cc1ccccc1NC(=S)N(C)Cc1cccs1,0,0.21048005,13553 -20304,CCOc1ccc(OCCN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.43863976,4687 -20309,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)sc(C)c1C,0,0.607183,2059 -20314,COc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.34254265,7253 -20333,COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1,0,0.17662056,15902 -20337,Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)ccc1F,0,0.71183735,1005 -20339,N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1,0,0.16316791,16906 -20349,CC(c1ccco1)N(C(=O)COc1ccccc1[N+](=O)[O-])c1ccccn1,0,0.3172482,8178 -20373,O=C(c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.23369096,12090 -20413,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cccc2ccccc12,0,0.3808383,6086 -20419,CCOC(Cn1c(CCCO)nc2ccccc21)OCC,0,0.29963705,8884 -20482,Cc1ccccc1-n1ccnc1SCC(=O)O,0,0.1265336,19605 -20510,CCN(CC)CCn1c(NCc2ccc(C)o2)nc2ccccc21,0,0.4480909,4482 -20518,COc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.38752243,5897 -20532,CCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1,0,0.36335543,6590 -20534,O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1,0,0.28809482,9360 -20568,C=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC,0,0.13014808,19341 -20570,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.101236366,21269 -20690,Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O,0,0.06762228,22824 -20693,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(C)c(C)c2c1=O,0,0.5662639,2533 -20721,Cc1ccc(NC2=NCCCCC2)cc1,0,0.21269912,13392 -20745,CSc1ccccc1C(=O)Nc1ncc(C)s1,0,0.26918513,10239 -20757,Oc1ccc(-n2cnnn2)cc1,0,0.16989426,16401 -20772,CCCn1c(=O)[nH]c2ccccc21,0,0.16985321,16404 -20774,CCN(C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1)c1ccccc1,0,0.39900336,5615 -20797,O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NCc1cccs1,0,0.13978289,18590 -20802,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.10559555,21026 -20822,CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.091521665,21807 -20832,CCNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N,0,0.326674,7810 -20838,CC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.10136817,21259 -20840,O=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1,0,0.25712562,10830 -20849,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNCc2ccccc2)n1,0,0.49748477,3550 -20860,Cc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.19343412,14686 -20895,CCOC(=O)c1cc(NC(=O)N(CC)C2CCCCC2)c(C)nc1C,0,0.20072544,14179 -20902,COCCn1c(C)cc(C2=NNC(=Nc3ccccc3)SC2)c1C,0,0.6043527,2098 -20905,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1C,1,0.84827644,252 -20918,COc1ccc(OC)c(-n2c(-c3ccc(C)cc3)n[nH]c2=S)c1,0,0.37572566,6221 -20926,CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.24365775,11549 -20932,CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.1447318,18228 -20984,Cc1ccc(C)c(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.2746842,9972 -21002,Cc1ccc(Cn2cc(/C=C/C(=O)O)c(-c3ccccc3)n2)cc1,0,0.46836552,4097 -21023,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.11605323,20344 -21025,Cn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.43747374,4720 -21055,CC1CCC2(CC1)NC(=O)N(CC(=O)c1cccn1C)C2=O,0,0.14662176,18091 -21066,CCCn1c(SCC(=O)NC2CCCCC2C)n[nH]c1=O,0,0.07174291,22696 -21074,Cc1nc2ccc(NC(=O)c3sccc3C)cc2s1,0,0.3604394,6674 -21105,CCSc1nnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,0,0.2618125,10581 -21112,CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.5971932,2182 -21125,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.24891545,11252 -21159,NS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.16284549,16928 -21168,Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.50761527,3394 -21169,CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)OCCO1,0,0.28787073,9370 -21174,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2c(Cl)cc(Cl)cc12,0,0.35118082,6961 -21189,Cc1cc2nnn(-c3nnc(-c4ccccc4)c4ccccc34)c2cc1C,0,0.54539037,2834 -21213,CCc1cc2c(=O)n(CC)c(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2s1,0,0.14274557,18371 -21222,C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O,0,0.51544714,3258 -21223,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)cc(C)c2)c1,0,0.2808574,9676 -21225,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1,0,0.15736024,17314 -21283,CCCn1c(C)cc(-c2csc(N)n2)c1C,0,0.48700994,3737 -21285,CCn1c(-c2ccccc2)c[nH]c1=S,0,0.2922566,9197 -21295,CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-],0,0.72646004,887 -21303,CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.11941616,20131 -21342,CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1,0,0.31031123,8460 -21373,CC(C)N(C(=O)CN1C(=O)NC2(CCCCCC2)C1=O)C(C)C,0,0.09884129,21425 -21383,CCOc1ccc(/C=N/O)cc1,0,0.30791348,8560 -21451,CC(C)CNC(=O)COc1ncnc2ccccc12,0,0.1877425,15085 -21574,NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1,0,0.12673357,19586 -21578,CCN(CC(=O)NC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.25602713,10893 -21584,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C)ccc1C,0,0.15089099,17768 -21597,CC(=O)Nc1ccc(OCC(=O)c2ccc(C)cc2C)cc1,0,0.3054145,8657 -21601,COCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.33488303,7519 -21602,CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.22456174,12674 -21610,CC(C)CCNC1=NCCCCC1,0,0.21395504,13305 -21626,CCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1,1,0.9470478,21 -21637,Cc1cc(C)nc(N2CCN(CC(=O)NCc3ccccc3)CC2)n1,0,0.18729745,15131 -21638,COc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1,0,0.14568381,18149 -21650,Cc1ccn2cc(CSc3ccccc3)nc2c1,0,0.3572814,6774 -21655,CC1Cc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl,0,0.16717501,16596 -21666,CCN(CC)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08528476,22127 -21674,O=S(=O)(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccc1,0,0.6442697,1629 -21680,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1C,0,0.2861425,9445 -21697,CCCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.18684262,15172 -21729,O=S(=O)(Nc1cccnc1)c1ccc(Cl)cc1,0,0.2755548,9912 -21767,CCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.678732,1281 -21787,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nccs2)cc1,0,0.42868733,4913 -21803,Cc1cccc(C)c1NC(=O)CN1CCNCC1,0,0.09308442,21726 -21830,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(N)cc1,0,0.3481946,7056 -21868,O=C(c1ccccc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.2041422,13968 -21875,COc1ccc(-c2nc(CC(=O)O)cs2)cc1,0,0.17172448,16259 -21877,Cc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1,1,0.89882886,95 -21902,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.21068299,13530 -21926,CCOC(=O)/C=C1\NC(=O)C(C)S1,0,0.2501708,11201 -21932,CCOc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1,0,0.20265457,14062 -21937,COc1ccc2cc(C(=O)NCC(=O)O)sc(=O)c2c1OC,0,0.24794212,11301 -21962,CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.08914981,21938 -21972,CC(c1ccco1)N(C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)c1ccccn1,0,0.19583061,14508 -21979,COc1ccc(C(CNC(=O)c2ccc(N3CCCC3=O)cc2)N(C)C)cc1,0,0.13402712,19043 -22063,COc1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.13005269,19352 -22078,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.294285,9119 -22088,COc1ccc(-c2csc(C)n2)cc1OC,0,0.26306343,10527 -22099,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)c1C,0,0.4570813,4292 -22108,Cc1cnc(C(=O)OCC(=O)NC(C)C)cn1,0,0.08744704,22021 -22135,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(N)s1,0,0.43946895,4671 -22152,CC(NC1=NCCC1)c1ccc(F)cc1,0,0.21466367,13254 -22163,O=C(NCc1ccco1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.64878845,1578 -22170,Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(C)o1,0,0.23503013,12001 -22184,Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(N)=O,0,0.3342103,7538 -22190,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.16875298,16480 -22225,COC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.19096904,14865 -22226,Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.23476034,12016 -22254,Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1,0,0.7031398,1073 -22342,NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.08005938,22338 -22351,Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1,0,0.61334884,1987 -22359,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(Cl)c1,0,0.3554722,6833 -22361,O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1,0,0.19016863,14929 -22362,CC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O,0,0.18551657,15275 -22389,COc1ccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1OC,0,0.16234015,16972 -22409,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.49324384,3617 -22419,N/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-],0,0.37125987,6354 -22422,COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl,0,0.40833324,5365 -22433,O=C1CC(NCc2cccs2)C(=O)N1c1ccc(Cl)cc1,0,0.33059347,7680 -22456,COC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.18594106,15243 -22460,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.25165755,11134 -22481,COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1,0,0.48550266,3772 -22496,Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(N)cc3)n2)n1,0,0.48011512,3877 -22497,O=c1nc(/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc(C(F)(F)F)[nH]1,1,0.74654275,756 -22500,NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1,0,0.49505886,3585 -22501,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.07209683,22679 -22503,CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.105460696,21037 -22522,CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1,0,0.26494485,10416 -22528,CN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,0,0.07037337,22730 -22542,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.4034552,5488 -22586,Cc1cc(-c2csc(N)n2)c(C)n1C,0,0.44257644,4597 -22593,Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1,0,0.43714273,4726 -22595,O=C(O)CSc1cnc2ccccc2n1,0,0.16213161,16988 -22599,COc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1,0,0.13345313,19091 -22618,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1,0,0.073584676,22631 -22639,COc1ccccc1OCC(=O)N/N=C1\CCc2ccccc21,0,0.23422658,12048 -22640,CCCCCCN1CC(O)=C(c2ccccc2)C1=N,0,0.49602017,3570 -22662,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.2490105,11247 -22706,CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O,0,0.16136451,17044 -22733,CC(CCc1ccccc1)NC(=O)c1cncc(Br)c1,0,0.25977942,10691 -22746,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSC)c1C,0,0.10075588,21313 -22807,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)C2,0,0.29851866,8933 -22841,COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OC,0,0.093206935,21718 -22845,CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.09507592,21616 -22863,CNC(=O)c1ccccc1F,0,0.1530201,17624 -22891,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1,0,0.26409927,10460 -22893,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1,0,0.7071067,1047 -22905,N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.053332757,23172 -22911,Cc1cc(C)cc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.0809812,22300 -22921,N#CCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1ccc(F)cc1,0,0.28543448,9478 -22931,CC(C)O/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.39383632,5734 -22932,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCC2,0,0.26453137,10437 -22933,Cc1sc2ncnc(NCCN3CCOCC3)c2c1C,0,0.37438673,6259 -22942,Cn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.17852658,15777 -22959,Cc1cnc(C(=O)OCC(=O)NCCc2ccccc2)cn1,0,0.06623734,22873 -22977,COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc(C(=O)O)c1C,0,0.13322024,19107 -22989,COc1ccc(Cl)cc1NC(=O)C(C)Sc1nncn1C,0,0.13136694,19248 -22999,CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S,0,0.28592837,9453 -23024,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1,0,0.1002291,21351 -23032,CCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.2316457,12219 -23043,O=C(COC(=O)c1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.13125466,19256 -23062,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.08410827,22173 -23066,COc1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.2047852,13932 -23077,CCSc1nc2ccccc2[nH]1,0,0.23868068,11802 -23082,Cc1cccc(C)c1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1,0,0.6117343,2008 -23088,O=C(O)C1CC(=O)N(CCc2ccccc2)C1,0,0.10641294,20978 -23096,CCN(c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1)C(C)C,0,0.11549186,20389 -23098,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2nccs2)cc1,0,0.14345789,18317 -23107,CC1CN(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)CC(C)O1,0,0.13509737,18955 -23108,O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.23874588,11799 -23110,COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C,0,0.48906288,3697 -23131,Cc1ccccc1-n1c(SC(C)C(=O)N2CCN(C)CC2)nc2ccccc2c1=O,0,0.19895864,14307 -23144,Cc1ccc(NC(=O)N2CCOCC2)c(C)c1,0,0.07489453,22567 -23154,COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nnc3C)cc2OC)cc1,0,0.45111495,4416 -23178,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2CC)c1C,0,0.2663431,10355 -23179,C=CCn1c(SCC(=O)NC)nc2sc3c(c2c1=O)CCC3,0,0.5561407,2684 -23184,CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,0,0.19913583,14300 -23189,COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.19203936,14786 -23258,N#CCSc1nnc(Nc2ccccc2)s1,0,0.27159408,10128 -23309,CCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.094274476,21662 -23314,CCNC(=S)N/N=C/c1cccs1,0,0.17868485,15764 -23325,CC(C)N(CCn1c(=S)[nH]c2ccccc2c1=O)C(C)C,0,0.19639298,14468 -23365,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11021538,20714 -23380,CCCNC(=O)COc1ncnc2sc(C)c(C)c12,0,0.18432269,15361 -23386,COCCNC(=S)N/N=C/c1ccccc1C(=O)O,0,0.13207573,19193 -23387,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.2651248,10407 -23388,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.063640766,22955 -23389,O=C(COC(=O)CCC1CCCCC1)Nc1ccc(OC(F)F)cc1,0,0.10779466,20880 -23391,CCCCN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13010304,19346 -23408,Cc1cc(NCCO)c2cc(O)ccc2n1,0,0.47172,4031 -23449,COC(=O)c1sc(S(=O)(=O)N2CCCCC2C(=O)O)c(C(=O)OC)c1C,0,0.2324866,12171 -23451,Cc1cc(C)c[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.60812443,2043 -23464,CN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.030549297,23413 -23471,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.16773011,16552 -23477,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(OC(F)F)cc1,0,0.19864605,14332 -23493,CC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O,0,0.18747196,15115 -23496,Cc1cc(C)c2[nH]c(=S)cc(C)c2c1,0,0.50382584,3440 -23499,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.1933407,14693 -23530,CCN(CC)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.2841692,9539 -23532,COc1ccc(OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1,0,0.04585899,23300 -23558,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.33464742,7527 -23602,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.35795954,6752 -23635,CCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C,0,0.171285,16302 -23654,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2,0,0.083572686,22196 -23658,CCn1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(=O)c2ccc(C)nc21,0,0.06546651,22896 -23660,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.7622953,666 -23677,CCCCOc1ccc(/C=N/NC(=S)Nc2cc(C)ccc2C)cc1,0,0.74495083,771 -23679,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O,0,0.8692559,169 -23689,COCCOC(=O)c1sc(=S)n(CCOC)c1N,0,0.21863712,13020 -23691,CC(Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.23573351,11965 -23692,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)C)c1C,0,0.17390409,16100 -23730,CCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1,0,0.16121237,17053 -23735,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.2869342,9411 -23769,Cc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(C)c1,0,0.5812617,2352 -23771,CSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1,0,0.37007883,6388 -23779,COc1ccccc1OCC(=O)NN1Cc2ccccc2C1=N,0,0.17762378,15840 -23787,COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)cc(OC)c1OC,0,0.28347358,9566 -23790,NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.13866964,18665 -23807,COc1ccccc1Nc1ncnc2nc[nH]c12,0,0.34029102,7326 -23808,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1,0,0.30252475,8773 -23813,COCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21,0,0.23867707,11803 -23816,CC1(C)OC(=O)C(=NNc2ccc(Cl)cc2)C(=O)O1,0,0.3970384,5659 -23822,Cc1cccc(C)c1NC(=S)NN1CCN(C)CC1,0,0.11899321,20159 -23857,COc1cc(CN(C)Cc2ccccc2)cc(OC)c1O,0,0.49759218,3549 -23864,COC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.30501407,8679 -23867,CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCCC1,0,0.08176733,22266 -23891,COc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1,0,0.24080473,11700 -23917,O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1,1,0.9276622,47 -23926,O=C(Nc1nc2ccccc2s1)c1cnccn1,1,0.31214005,8381 -23934,CC(C)(C)C(=O)COC(=O)c1cc2ccccc2cc1O,0,0.4026253,5510 -23936,COc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c(OC)c1,0,0.14996181,17843 -23951,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1,0,0.1314725,19240 -23971,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.40649855,5411 -23974,O=C(COC(=O)c1ccc(Br)o1)NCc1cccs1,0,0.119867064,20096 -24007,COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccccc1,0,0.17221491,16223 -24011,COc1ccc(C(=O)NCC(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.038255997,23376 -24032,COc1ccc(/C=N/NC2=NCCCCC2)cc1,0,0.25958368,10700 -24037,COc1cc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.09957206,21391 -24049,Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1NC(=O)c1ccco1,0,0.37191555,6331 -24054,COc1cc2c(cc1NC(=O)C(C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)oc1ccccc12,0,0.27439952,9983 -24059,COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc(F)cc3)c2N)cc1,0,0.89981544,91 -24068,CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.16133568,17046 -24095,COCCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.33242556,7605 -24137,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.1598443,17145 -24155,CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13352913,19086 -24159,COc1ccc(CC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.080117136,22335 -24165,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccccc2N2CCOCC2)C(C)C)c1,0,0.12513228,19714 -24194,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1,0,0.32766232,7771 -24214,COc1cc2c(cc1NC(=O)C(C)N1CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC1)oc1ccccc12,0,0.6402164,1681 -24218,CC(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.23541567,11984 -24221,Cc1c(C(=O)NCc2cccs2)oc2ccc(Br)cc12,0,0.5553318,2693 -24241,COc1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.083727695,22187 -24259,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1F,0,0.33861342,7385 -24261,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.047370475,23277 -24263,COc1ccc(CCNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.3749386,6240 -24293,CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,1,0.85870916,211 -24309,CCOc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1,0,0.26337314,10504 -24329,CCOc1ccc(S(=O)(=O)NN)cc1,0,0.29774392,8961 -24343,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccco2)cc1,0,0.14530484,18182 -24347,O=C(NCc1ccc(Cl)cc1)c1ccc(Br)o1,0,0.27753428,9830 -24353,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.1075163,20904 -24365,COc1cccc(NC(=O)C(NCCC(C)C)c2ccccc2)c1,0,0.26722065,10308 -24380,CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,0,0.24479513,11482 -24384,CC1(C)NC(=O)N(CC(=O)O)C1=O,0,0.09723912,21507 -24388,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(F)cc1,0,0.21863776,13018 -24395,COC(=O)C(CC(C)C)NC(=O)CNC(=O)c1ccccc1C,0,0.10223615,21225 -24438,CN(C)CC(C)(C)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.26172984,10586 -24449,CCOc1ccc(Br)cc1S(=O)(=O)NCCN(C)C,0,0.23138593,12234 -24455,O=C(O)c1ccccc1C(=O)c1cc(F)ccc1F,0,0.18766753,15093 -24465,CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.1997767,14245 -24478,COc1ccc(C(CNC(=O)c2ccccc2C)N2CCCC2)cc1,0,0.27951974,9740 -24503,COc1ccc(NC(=O)CN(C)C(C)C(=O)N2CCCCC2)cc1,0,0.09547116,21595 -24515,Cn1c(N)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c(=O)n(C)c1=O,0,0.11652875,20316 -24558,COCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OC,0,0.28053892,9689 -24569,COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.32687736,7801 -24581,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)CC1,0,0.19749005,14392 -24591,COc1ccc(N=c2sc3ccccc3n2C)cc1,0,0.5625503,2592 -24594,COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)cc1,0,0.7130098,995 -24629,CSC(=NNC(=O)c1ccccc1O)SC,0,0.23703024,11890 -24641,Cn1c(N)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.24626282,11406 -24646,CCOC(=O)c1sc(SC)c(C(C)=O)c1C,0,0.29230225,9192 -24653,C=CCC(C=C)S(=O)(=O)c1ccc(C)cc1,0,0.372715,6302 -24694,Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)no1,0,0.15420823,17537 -24740,Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.2918841,9207 -24746,CCc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1,0,0.59087455,2248 -24771,COc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.21453854,13262 -24777,O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Cl,0,0.4806259,3863 -24783,CCSc1c(-c2ccccc2)nc2c(C)cccc2c1C(=O)O,0,0.62970173,1799 -24786,COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O,0,0.64106447,1664 -24794,CC(CN(C(N)=O)c1ccccc1O)C(=O)O,0,0.12223891,19931 -24795,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1,0,0.20711367,13784 -24820,Cc1occc1C(=O)NNC(=S)NCC(C)C,0,0.16172335,17013 -24845,O=C(COc1ccc(Cl)cc1Cl)NC(=S)N1CCCc2ccccc21,0,0.39201418,5777 -24859,Cc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.5068192,3405 -24869,CCOCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,0,0.17431329,16064 -24876,Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1,0,0.8224814,361 -24884,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.15797971,17269 -24888,CN(C)c1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br,0,0.3397797,7342 -24895,CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C,0,0.65940034,1467 -24900,Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0,0.7616715,670 -24914,Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(=O)O)c12,1,0.5272252,3070 -24918,O=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12,0,0.37326425,6286 -24944,CCN1CCC(=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.17845848,15779 -24946,COc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1,0,0.71139485,1008 -24976,COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.6201592,1911 -24986,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,0,0.15940605,17177 -25006,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)N2C(=O)CSC2=N1,0,0.21304548,13369 -25030,Cc1ccc2cc(C(C)(C)C)c(C=S)n2c1,0,0.5240724,3102 -25037,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.20296499,14039 -25050,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)cc1,0,0.69706744,1132 -25053,COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC,0,0.47448826,3981 -25082,Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)CC2O)cc1,0,0.36821076,6448 -25088,O=C(O)c1ccc(CNCc2ccc(Cl)cc2Cl)cc1,0,0.44481453,4547 -25094,O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.26631323,10358 -25114,CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1,1,0.82373834,356 -25116,CCCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.24379544,11541 -25118,Cc1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,0,0.2996213,8885 -25123,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cc(Cl)cc(Cl)c1,0,0.42860723,4914 -25138,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.13646163,18847 -25141,CCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C,0,0.21504454,13237 -25155,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1C,0,0.7479465,748 -25163,O=C(NCc1ccco1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.17772779,15833 -25170,Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1,0,0.49055177,3671 -25178,CC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.25747344,10810 -25184,CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.22678135,12521 -25198,C=CCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCCC,0,0.11612086,20340 -25199,CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1,0,0.29458895,9101 -25202,CC12CCC(C(=O)N(NC(=O)c3cc(Cl)ccc3O)C1=O)C2(C)C,0,0.28431818,9533 -25205,CCOC(=O)Cn1cc([N+](=O)[O-])c(OC)n1,0,0.15551993,17448 -25223,Cc1cccc(NC2=CC(=O)OC(C)C2)c1,0,0.31571716,8239 -25232,O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1,0,0.72504884,896 -25246,Cc1ccccc1Nc1cc(=O)oc2ccccc12,0,0.56281215,2588 -25259,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.18172236,15568 -25272,CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.4384206,4694 -25286,Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1C,0,0.21103527,13508 -25294,CCc1cc(C)cc(OCCNC(=O)c2cncc(Br)c2)c1,0,0.39428532,5726 -25341,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc2ccccc2c1,0,0.7976626,474 -25351,CCC(C)(C)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.2475103,11325 -25352,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1,0,0.46110326,4220 -25365,Cn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccccc1,0,0.24462357,11491 -25373,CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1,0,0.45537072,4330 -25397,Cc1c(Br)c(C(N)=O)nn1C,0,0.12789093,19509 -25405,CC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1,0,0.25723934,10823 -25416,Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1,0,0.8657818,183 -25421,CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.123589665,19823 -25432,Cc1cc(NC(=O)c2c(Cl)c(C)nn2C)no1,0,0.25748506,10809 -25448,Fc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(Cl)c1,0,0.28612527,9447 -25452,Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1,1,0.81566006,390 -25464,Cc1ccccc1/C=N/NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.18160379,15579 -25497,CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1,0,0.6607719,1451 -25506,Cc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1,0,0.23625474,11929 -25541,CCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)ccc2OC)c1,1,0.92980224,43 -25567,CCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1,0,0.07964746,22359 -25572,CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(F)cc2)nc1-c1ccccc1,0,0.8202128,374 -25575,Cn1[nH]c(=O)c(Cl)c(Cl)c1=O,0,0.3375801,7422 -25609,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21,0,0.3672836,6474 -25614,CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(F)cc1,0,0.87027556,166 -25616,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.41836607,5135 -25622,Cc1cc(C)c2c3c(sc2n1)C(c1cccc(F)c1)C(C#N)=C(N)O3,1,0.8928587,107 -25664,COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1,0,0.89008975,116 -25668,C/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)c(C)c1,0,0.27057576,10175 -25673,CCCCCNC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1CC,0,0.48101085,3858 -25687,CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.06846897,22799 -25692,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.70601445,1053 -25698,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cccc(OC(F)F)c1,0,0.42972574,4892 -25720,COc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.46639544,4121 -25727,CCCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.21282886,13385 -25750,CCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1,0,0.51408964,3285 -25770,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(C)cc1,0,0.65319943,1532 -25784,Clc1ccc(-c2nnc(C3CCCCC3)o2)cc1,0,0.3382024,7399 -25785,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C,0,0.5499454,2763 -25791,CCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1,0,0.61579925,1967 -25794,C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O,0,0.73800415,806 -25798,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21,0,0.53400195,2985 -25800,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc3cc(C)ccc3nc2C)cc1,0,0.691348,1188 -25813,CC(=O)c1cccc(NC(=S)NC(=O)CC(C)C)c1,0,0.26126948,10614 -25818,O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.15350646,17584 -25819,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1,0,0.15961242,17162 -25828,C1=C(CCNCc2ccccc2)CCCC1,0,0.25981846,10688 -25840,Cc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1,0,0.26287654,10530 -25856,COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1,0,0.16178581,17009 -25859,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(C)C)c1,0,0.3178885,8158 -25875,CNCc1ccccc1Sc1ccc(OC)c(OC)c1,0,0.39547715,5697 -25885,Cc1ccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)cc1,0,0.57455057,2442 -25891,Cc1ccc(-n2nnnc2-c2cnc3ccc(Cl)cc3c2-c2ccccc2)cc1,1,0.8536914,230 -25893,COC(=O)C(NNc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.2784261,9791 -25897,CC(=O)Nc1c(NC(C)C)c2ccccc2oc1=O,0,0.23448078,12039 -25900,COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(C)cc1,0,0.63322675,1763 -25908,COc1ccc(N=C2S/C(=C\c3ccco3)C(=O)N2CC(C)C)cc1,0,0.8186672,380 -25911,CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(Br)cnn2C)c1,0,0.19902529,14305 -25930,COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC,0,0.5701807,2485 -25935,NNC(=O)c1cccc(COc2ccccc2Br)c1,0,0.36166427,6645 -25945,Cc1ccccc1C(O)c1ccccn1,0,0.25286728,11079 -25963,Cc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1,0,0.62198377,1897 -25991,CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2O1,0,0.32131568,8011 -26039,CC(C)CNC(=S)NNC(=O)c1ccc(OC(F)F)cc1,0,0.1400821,18564 -26076,CSc1nncc(/C(C)=N\Nc2ccccc2)n1,0,0.22535715,12609 -26108,COc1ccc(C(=O)NN)cc1COc1ccc(Br)cc1,0,0.34538138,7154 -26117,O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1,0,0.60504454,2087 -26124,O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1,0,0.4336946,4800 -26134,Cc1ccsc1/C=N/NC(=O)c1sccc1C,0,0.45056593,4430 -26141,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2ccccc2F)n1,0,0.1633058,16887 -26155,CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1,0,0.104870684,21074 -26158,CCCCNC(=O)NNC(=O)c1ccoc1C,0,0.12555091,19669 -26173,CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C,0,0.66045904,1454 -26196,CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)nn1C,0,0.16598324,16689 -26202,O=C(NCCCCCCCCCNC(=O)C(F)(F)F)C(F)(F)F,0,0.23414484,12052 -26234,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,0,0.4278265,4936 -26241,CC(C)CCNC(=S)NC1CCCC1,0,0.3145766,8280 -26245,Cc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.14902505,17921 -26258,Cc1cc([N+](=O)[O-])cnc1NC(C)c1ccccc1,0,0.27426475,9992 -26263,Cc1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)no1,0,0.20801677,13731 -26266,Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1,0,0.87232894,156 -26286,COc1cc(CNCCc2ccccc2)ccc1OCC(=O)NC(C)(C)C,0,0.36548927,6536 -26294,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1,0,0.2729164,10058 -26346,Clc1cccc(NCc2nnc(SCc3ccccc3Cl)o2)c1,0,0.46708798,4111 -26348,NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.1841642,15377 -26369,O=C(CSc1nc2ccccc2o1)Nc1nncs1,0,0.18020439,15678 -26387,Cc1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1,0,0.1458879,18142 -26395,COc1cccc(CNCCNC(=O)c2ccco2)c1OC,0,0.1725919,16194 -26398,NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.24116832,11678 -26400,C=CCOc1ccc(CNc2nn[nH]n2)cc1OC,0,0.14090924,18496 -26404,Cc1cc(C)c(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c(C)c1,0,0.1959823,14494 -26424,CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.13528374,18937 -26432,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.24997887,11214 -26437,COc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1,0,0.2685374,10260 -26475,CCCOc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1,0,0.5330019,3001 -26487,COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1cccc(C(F)(F)F)c1,0,0.7312982,851 -26494,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.025688656,23427 -26499,COc1ccc(C2C(C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC,0,0.10448027,21098 -26506,COc1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.22715414,12498 -26514,COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCCC1,0,0.1321813,19183 -26538,CC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1,0,0.32702154,7794 -26550,COc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3o2)cc1OC,0,0.34785026,7069 -26565,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.70303416,1075 -26578,Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl,0,0.29717028,8991 -26583,Cc1cccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)c1,0,0.42625448,4970 -26590,COC(=O)c1nc(NC(=O)c2ccccc2Cl)n[nH]1,0,0.18127537,15599 -26599,COC(=O)c1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.22198091,12831 -26627,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl,0,0.20245545,14074 -26654,CCN(c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1)C(C)C,0,0.041839056,23352 -26655,CCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.03754965,23381 -26698,O=C(O)c1ccc(CNCc2cccc(Cl)c2Cl)cc1,0,0.380565,6094 -26719,C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C(C)(C)C)c1,0,0.19182216,14803 -26720,Cc1ccsc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.6053407,2080 -26753,CCC/C(=N/NC(=O)c1csc(C)c1C)c1ccc(Cl)s1,0,0.5076335,3392 -26762,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Br)cc1,0,0.64910525,1573 -26763,CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(F)cc2)CC1,0,0.46500498,4150 -26769,CSCCC(C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,0,0.36204067,6635 -26792,CN(C)CCCCCCN(C)C,0,0.25496083,10945 -26813,O=C1c2c(O)cccc2Cc2cccc(O)c21,0,0.52871877,3051 -26814,O=[N+]([O-])[O-],0,0.2350324,12000 -26824,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.55030733,2755 -26830,CC(O)C(=O)O,0,0.18110467,15612 -26857,NC(N)=NC(N)=NCCc1ccccc1,0,0.22994684,12347 -26859,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,0,0.7078882,1043 -26872,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0,0.20485659,13925 -26881,Nc1ccccc1C(=O)O,0,0.12837452,19477 -26883,C=CCN=C=S,0,0.16276312,16936 -26923,CC(NCc1ccc(Cl)cc1)C(O)c1ccccc1,0,0.46341068,4178 -26926,CCN(CCO)Cc1csc2c(Br)cccc12,0,0.5515829,2734 -26978,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.28763232,9383 -27011,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccccc1,0,0.40008146,5588 -27025,CCS(CC)=NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.1924324,14750 -27042,CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,0,0.2600864,10671 -27049,CN=C(Nc1ccccc1)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.23028089,12318 -27053,CCOC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.16837557,16507 -27056,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,0,0.37809962,6166 -27103,COc1c(Cl)cc(Cl)cc1CNCCNCCO,0,0.3708142,6367 -27124,CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(C)cc1C,0,0.21389239,13311 -27146,Cc1ccc([N+](=O)[O-])cc1N=C(c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.28990573,9287 -27155,COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12,1,0.8203878,373 -27156,CCn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S,0,0.19379073,14658 -27164,Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.23458171,12032 -27166,C/C(=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1,0,0.50732446,3396 -27171,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.2803076,9704 -27179,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1,0,0.14545183,18168 -27202,CCC(=O)Nc1nc2nc(C)cc(=O)n2[nH]1,0,0.091508895,21809 -27237,CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O,0,0.60206413,2118 -27271,Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O,0,0.40135917,5546 -27298,O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.38397282,5986 -27315,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1,0,0.15529379,17463 -27317,COc1cccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)c1,0,0.4683245,4098 -27324,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.13633125,18857 -27330,CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21,0,0.71580726,976 -27334,Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccco3)ccc12,1,0.93050784,40 -27356,O=C(CN1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12,0,0.450335,4439 -27379,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(OC)c4)n3N)ccc21,0,0.80305284,446 -27380,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)cc1,0,0.30830547,8542 -27385,CC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.55046546,2750 -27437,COc1ccc(NC(=O)/C=C/C(=O)O)cc1Cl,0,0.29953983,8892 -27447,CSc1n[nH]c(NC(C)=O)n1,0,0.16375424,16848 -27456,COCCn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O,0,0.13679838,18817 -27494,O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2,1,0.7563386,703 -27519,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1,0,0.2894468,9315 -27520,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)CC(=O)N2,0,0.34821558,7054 -27535,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.10461919,21088 -27550,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.13724871,18779 -27562,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl,0,0.2033148,14023 -27579,Cc1nc2c(C(=O)NCc3ccccc3Cl)c[nH]n2c(=O)c1Cl,0,0.32784694,7759 -27590,COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1Cl,0,0.42539287,4987 -27592,Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccco1,0,0.4340914,4785 -27606,Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1C,0,0.3471766,7096 -27608,COC(=O)c1c[nH]n2c(=O)cc(CCl)nc12,0,0.52553284,3090 -27634,CCOc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.35260877,6918 -27640,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)cc1,0,0.4375542,4716 -27683,Clc1cccc(NCc2nnsc2Cl)c1,0,0.31397638,8304 -27696,CCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1,0,0.12218347,19939 -27707,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.2408705,11698 -27710,Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.5428817,2868 -27727,COc1ccc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)cc1,0,0.32522345,7864 -27745,COc1ccc(-c2cc(CNC(C)=O)on2)cc1,0,0.20992592,13589 -27751,Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1,0,0.479329,3893 -27756,CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F,0,0.5590149,2642 -27782,CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1Cl,0,0.8374609,294 -27797,CCOC(=O)Cn1nc(/C=C/c2ccc(OC)cc2)ccc1=O,0,0.5942816,2216 -27817,CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1,0,0.84425247,267 -27833,Cc1ccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)cc1,0,0.56220114,2599 -27845,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1c(Cl)cccc1Cl,0,0.7986521,466 -27865,N#Cc1ccccc1Sc1ccccc1N,0,0.39772287,5644 -27886,CCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.46285367,4185 -27892,COC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1C,0,0.49275032,3629 -27919,COc1ccc(N=Nc2cnc(C)nc2-c2ccccc2)cc1,0,0.749483,742 -27926,O=C(/C=C/Nc1ccccc1)c1ccc(Oc2ncccn2)cc1,0,0.61917007,1924 -27940,CS(=O)c1ccccc1COC(=O)Nc1ccc(Cl)cc1,0,0.21127166,13495 -27961,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cccc(C(F)(F)F)c1,0,0.7321316,847 -27963,Cc1nnsc1NC(=O)OCc1ccc(Cl)cc1Cl,0,0.37685978,6197 -27975,COc1ccc(-c2cc(C3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)[nH]n2)cc1,0,0.5687033,2506 -27979,Cc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2OC3)cc1,0,0.7079926,1041 -27981,N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1,0,0.5139995,3287 -28004,O=C(Cn1cncn1)NCc1ccccc1Br,0,0.16017398,17125 -28007,O=C(Nc1ccccc1)c1ccccc1CC[N+](=O)[O-],0,0.2779032,9812 -28035,CN(C)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.6723584,1336 -28039,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1cccc(Cl)c1,0,0.3946645,5714 -28052,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1,0,0.55467665,2699 -28070,O=c1oc(Nc2cccc(F)c2)nc2ccccc12,0,0.6367107,1721 -28079,Cc1cc(C(F)(F)F)c(C#N)c(Sc2ccccc2)n1,0,0.654752,1516 -28090,O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CN2,0,0.44875762,4469 -28099,Cc1nnc(-c2ccccc2)nc1N1CCOCC1,0,0.19595253,14498 -28121,FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cc1,0,0.6803684,1269 -28131,CCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.41610622,5179 -28142,S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1,0,0.42040017,5091 -28145,NC(=S)Nc1cc2ccccc2c2ccccc12,0,0.490563,3670 -28149,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N1CCOCC1,0,0.50534075,3421 -28174,Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.49736184,3553 -28198,CNC(=S)Nc1cccc2[nH]ncc12,0,0.27956882,9733 -28209,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl,1,0.94252294,24 -28228,COCCCn1c(SCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc2c1=N,0,0.73000944,862 -28264,CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.31315205,8344 -28271,C=CCn1c(-c2cccn(Cc3cccc(Cl)c3)c2=O)n[nH]c1=S,0,0.43798923,4704 -28279,COC(Cc1n[nH]c(=S)n1C)OC,0,0.14063609,18510 -28291,Cc1ccccc1OC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.36860487,6434 -28299,Cc1cc(Br)cn2ccnc12,0,0.2686538,10256 -28302,COC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.34189597,7274 -28307,O=C(Nc1cccc(Cl)c1)N1CCSc2cc(Cl)ccc21,0,0.57894295,2385 -28310,Nc1c(-c2ccccc2)cnc2ncnn12,0,0.31303632,8348 -28346,COC(Cc1n[nH]c(=S)n1-c1ccccc1)OC,0,0.16274528,16938 -28348,CC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.1928916,14726 -28371,CC(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)C(=O)NN,0,0.33295703,7587 -28380,CN(N)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.30214185,8791 -28386,CN(C)C(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.3598732,6690 -28387,CNC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.33326152,7575 -28394,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1,0,0.80795497,425 -28407,O=C(Nc1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.46080214,4225 -28425,O=C(N/N=C\c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.65570176,1507 -28432,CNC(=O)c1csc(-c2ccc(C)cc2)n1,0,0.2781958,9799 -28450,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C,0,0.17097446,16326 -28462,O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1,0,0.360618,6667 -28470,COc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1,0,0.4886875,3702 -28482,CC1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC(C)O1,0,0.49167195,3652 -28483,COC(=O)c1cc(C(=O)Nc2ccc(C)cn2)cc([N+](=O)[O-])c1,0,0.27454928,9976 -28506,O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)[nH]c2c1,0,0.8338212,309 -28511,CCC(C)(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.18848504,15037 -28527,Cc1cccc(NC(=O)CSc2nnnn2-c2cccnc2)c1,0,0.15605292,17406 -28549,CC(C)C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.19040808,14909 -28566,Cc1ccccc1-n1c(Cc2cccs2)n[nH]c1=S,0,0.3806384,6092 -28576,Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.66824573,1375 -28600,O=C(N/C(=C\c1cccnc1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.06495923,22910 -28601,COC(=O)CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.08210373,22253 -28612,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccccc2)cc1,0,0.80052495,456 -28616,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.111511976,20626 -28631,COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.20780769,13741 -28651,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)CC(C)C,0,0.15051843,17792 -28657,CCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-],0,0.38257727,6029 -28666,Cc1ccccc1-n1c(C)n[nH]c1=S,1,0.18639587,15206 -28669,Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccccc2C)cc1Cl,0,0.2885433,9338 -28671,CCCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.4161354,5178 -28688,O=C(Cn1cnc([N+](=O)[O-])c1)NCc1ccc(F)cc1,0,0.12905554,19437 -28695,CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.26838878,10265 -28712,Cc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N,0,0.80728763,429 -28745,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl,0,0.36708403,6483 -28765,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Cl)cc1,0,0.65594715,1505 -28778,CCN(CCNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,0,0.33758205,7421 -28782,CC1CN(c2ccc([N+](=O)[O-])c3cccnc23)CC(C)N1,0,0.39461464,5719 -28789,COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC,0,0.5121676,3310 -28823,CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc([N+](=O)[O-])c1,0,0.09300659,21729 -28834,CCc1ccc2c(c1)C1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2C(C)C,0,0.18211897,15528 -28860,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl,0,0.8665837,177 -28868,CCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19945881,14272 -28883,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.5616986,2607 -28885,Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F,0,0.24094978,11689 -28928,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,0,0.1397321,18593 -28942,Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1,0,0.2609926,10629 -28948,C=CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.82803476,337 -28996,CCc1nn(C)c(-c2n[nH]c(=S)n2N)c1Cl,0,0.23782805,11857 -29004,O=[N+]([O-])c1ccc2nc3ccccc3n2c1,0,0.34974986,7010 -29005,CCn1nc(C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1Cl,0,0.51198167,3317 -29016,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1,1,0.8147966,394 -29047,Cn1c(=O)n(CC#N)c2ccccc21,0,0.22953972,12371 -29060,COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.63637686,1728 -29095,Cc1cccc(OCC(=O)NC(=S)N2CCCc3ccccc32)c1,0,0.31388116,8309 -29102,Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.7531511,719 -29106,Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C,0,0.3068659,8605 -29113,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2C)n1,0,0.21365309,13329 -29119,CCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O,0,0.49587774,3573 -29128,CCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.47019985,4066 -29160,O=C(NNC(=S)Nc1ccccc1)C1CC1,0,0.15088052,17769 -29181,CCCCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O,0,0.49269643,3633 -29187,CCOC(=O)c1cn(-c2ccccc2CO)c2c(F)c(F)c(F)cc2c1=O,0,0.43153667,4849 -29193,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2,0,0.5714784,2479 -29212,Cc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1,0,0.35417068,6875 -29225,CCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC,0,0.19037661,14912 -29300,C=CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1C,0,0.43036512,4878 -29301,CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.11266119,20562 -29314,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,0,0.3051573,8670 -29335,CC(C)NC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.08136751,22281 -29337,CC(C)NC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.15715408,17327 -29346,CCCCn1nc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2c1OCC,0,0.33506,7511 -29347,C=CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1C,0,0.3900298,5836 -29349,COCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.0963404,21552 -29367,CCNC(=S)NNC(=O)c1cc(-c2ccccc2C)nc2ccccc12,0,0.54774415,2797 -29412,O=C(NCCc1cccs1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.31621027,8225 -29414,Cc1ccc(CNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1,0,0.6234158,1871 -29417,COc1ccc(CCNC(=O)C2CC(c3c(Cl)cccc3Cl)=NO2)cc1,0,0.4756418,3963 -29420,CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.069473125,22766 -29426,C=CCNC(=O)c1onc(CCl)c1C(=O)OC,1,0.17657271,15907 -29470,COCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.09874929,21433 -29471,O=C(NCC1CCCO1)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.111916244,20603 -29473,CCc1ccccc1SCc1noc(C(=O)NCC2CCCO2)c1C(=O)O,0,0.11175322,20612 -29476,Cc1ccccc1SCc1noc(C(=O)NCC2CCCO2)c1C(=O)O,0,0.09066181,21850 -29483,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.06033428,23031 -29490,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.74697113,753 -29500,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1,0,0.69629437,1141 -29540,C=CCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O,0,0.05043405,23228 -29559,CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1CC,0,0.20571707,13871 -29568,CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1CCOC,0,0.31898195,8107 -29573,CCOc1c2ccc(C(=O)NCc3ccccc3)cc2nn1CCOC,0,0.126057,19626 -29584,CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1CC,0,0.17184572,16251 -29588,OCCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.7952698,495 -29591,C[n+]1cn(CC(O)COCc2ccccc2)c2ccccc21,0,0.30655462,8620 -29603,CC(C)CCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.3910779,5806 -29606,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.21170586,13467 -29608,CCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.15138987,17735 -29664,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1,0,0.33422625,7537 -29670,CN(C)C(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1,0,0.14725108,18055 -29697,CCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.3333798,7571 -29710,OCCN=C1CCCc2c1[nH]c1ccc(Br)cc21,0,0.6410008,1667 -29716,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.13835455,18693 -29728,CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.36586294,6523 -29759,C=CCNC(=O)CC(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.17021967,16375 -29788,CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.3950754,5703 -29790,O=C(NCCc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.42118108,5072 -29816,CCc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.21025094,13570 -29817,CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C,0,0.4967271,3565 -29821,CCc1nc2ccc(F)cc2c(C(=O)NC2CCCCC2C)c1C,0,0.52426416,3099 -29826,CCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1,0,0.29837835,8938 -29827,Cc1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,1,0.24527347,11454 -29832,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.4089611,5347 -29839,Cc1cnn(-c2cc(N/N=C/c3ccccc3Cl)ncn2)c1,0,0.51493734,3270 -29852,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2s1,0,0.8658189,182 -29862,Cc1ccc(C(=O)NNC(=O)C(C)Sc2nc(N)cc(N)n2)cc1,0,0.115770265,20373 -29865,COC(=O)C(C)N(C#N)c1nc(C)cc(C)n1,0,0.17788877,15820 -29868,CCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,0,0.8243215,352 -29870,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl,0,0.871956,161 -29874,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc(N)cc2)cc1OC,0,0.10087449,21301 -29881,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1,0,0.58492315,2309 -29882,Cc1cccc(OCCCC(=O)NCc2ccco2)c1,0,0.19313212,14710 -29887,Cc1cc2cc(C=O)c(Cl)nc2cc1C,0,0.6261408,1838 -29896,COc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.63946056,1685 -29913,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1C,0,0.24770196,11315 -29922,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br,0,0.78662366,533 -29924,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccccc2)CC1,0,0.090265274,21874 -29941,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.22515681,12623 -29953,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1,0,0.27105775,10152 -29970,O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)ccc1[N+](=O)[O-],0,0.66932714,1360 -29972,Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.31034613,8459 -29982,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1,0,0.07674027,22486 -29995,Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.05839986,23074 -30038,Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.21636866,13161 -30039,N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2,1,0.62314767,1878 -30065,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.3580219,6748 -30073,CC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,0,0.35467786,6858 -30088,CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1,0,0.35641706,6795 -30103,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.4063551,5414 -30107,CCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.38396245,5987 -30139,CNC(=S)N1CCN(c2cccc(OC)c2)CC1,0,0.19062148,14890 -30146,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccccc1OC,0,0.53875947,2922 -30162,CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21,0,0.8725795,155 -30189,Cc1cc2nc(-c3ccc(SCc4ccc(C#N)cc4)nc3)[nH]c2cc1C,0,0.83587414,300 -30203,Cc1ccc(CNC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.13355087,19084 -30213,CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)c1ccccc1,0,0.58112144,2354 -30268,Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1,0,0.4967625,3564 -30273,CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.27622065,9883 -30281,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2oc(C(C)(C)C)cc2C)c1,0,0.3896709,5849 -30295,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.13523142,18943 -30321,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(Cl)c(Cl)c1,0,0.6637176,1419 -30350,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1,0,0.09376615,21692 -30357,CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.23088792,12273 -30361,COCCNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.1572667,17322 -30365,Cc1ccc(NC(=O)NC2(C(=O)NCc3ccccc3)CCCCC2)cc1,0,0.30012587,8864 -30369,C/C(CC1CC(COCCC(C)C)OC1=O)=N\NC(N)=S,0,0.16552699,16723 -30370,CCOC(=O)/C(=C/c1c[nH]c2ccccc12)NC(C)=O,0,0.2163371,13164 -30384,N#CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.3260555,7841 -30394,Cc1ccc(F)cc1NC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.16047497,17099 -30397,CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.10907783,20803 -30415,O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1,0,0.50267434,3466 -30423,COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.34906185,7032 -30463,CCC1CC[N+]2(C)CCC3=C(CCC3)C2(C)C1,0,0.25361934,11032 -30465,Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)s1,0,0.6930703,1167 -30469,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCNCC1)c1ccc([N+](=O)[O-])cc1,0,0.44897416,4466 -30478,COc1ccccc1NC(=O)CSc1nc2ccccc2cc1Cc1ccccc1,0,0.85501975,227 -30485,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.10960731,20757 -30489,Cc1cc(C(=O)NCCc2ccccc2)ccc1[N+](=O)[O-],0,0.21743631,13097 -30494,O=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1,0,0.44176266,4617 -30497,CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.7112247,1011 -30510,Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c(C)c1[N+](=O)[O-],0,0.5455529,2832 -30518,CNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.3845631,5968 -30535,CCNC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.11816815,20214 -30551,COc1ccc(OC)c(C(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1,0,0.68473715,1237 -30568,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2nsc(Cl)c2Cl)cc1,0,0.30000663,8870 -30585,COc1ccc(N=Nc2nc3ccc(Br)cc3n2C)cc1,0,0.6193239,1919 -30596,N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N,0,0.9667114,3 -30625,CCCC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1,0,0.26460472,10429 -30626,Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1C,0,0.3826096,6025 -30636,Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1,0,0.6690135,1364 -30640,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.20808324,13723 -30658,COC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1,0,0.15922448,17189 -30663,S=c1[nH]nc(Cc2cccs2)n1-c1ccccc1,0,0.30296186,8757 -30665,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.14750019,18029 -30684,CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.6069539,2061 -30688,Cc1ccc(NC(=S)NNC(=O)c2nn(C)cc2Cl)cc1,0,0.23873258,11800 -30689,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.48136228,3851 -30691,O=C(O)CCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.14162171,18449 -30719,Cc1ccc(-n2c(N)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1,0,0.7390464,794 -30729,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.12558393,19663 -30731,O=C(NCc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.28295496,9590 -30739,COc1ccccc1CC(=O)Nc1cc2oc3ccccc3c2cc1OC,0,0.68637794,1221 -30751,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.2919,9205 -30766,S=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1,0,0.5561554,2683 -30767,O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.7220992,925 -30783,COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccc(C)s2)cc1OC,0,0.2455242,11441 -30833,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccccc2)cc1,0,0.1684642,16499 -30841,Cc1ccccc1OCCCC(=O)NCc1ccco1,0,0.19036737,14915 -30842,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.63038397,1793 -30855,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1,0,0.7717233,604 -30866,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.4648346,4154 -30882,C=CCOc1ccccc1CNCCCN1CCOCC1,0,0.124291435,19768 -30916,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1,0,0.35247105,6922 -30923,Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1C,0,0.6964318,1137 -30950,CCC(C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.16081738,17087 -30959,COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.3362256,7464 -30975,CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2,0,0.2971312,8993 -30986,Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.21927795,12989 -30987,Cc1ncc([N+](=O)[O-])n1CC(=O)NCc1ccccc1,0,0.12114465,19999 -30996,COc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.31954372,8087 -31002,Cc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1,0,0.31749737,8174 -31035,CCOC(=O)COc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl,0,0.238361,11819 -31067,CS(=O)(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1,0,0.33789125,7413 -31072,COc1ccc(CNC(=O)C(NC(C)=O)C(=O)Nc2ccc(OC)cc2)cc1,0,0.17173162,16258 -31083,Cn1c(SCc2ccc(Cl)cc2Cl)nc(C(F)(F)F)cc1=O,0,0.6373151,1713 -31090,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.16316347,16907 -31092,O=C(Nc1ccccc1)OCc1cc(-c2ccccc2Cl)on1,1,0.26104957,10626 -31097,FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1,1,0.8632486,189 -31104,Clc1ccccc1CSc1snnc1-c1ccccc1,0,0.58982295,2267 -31108,CN(NC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.7175801,960 -31119,CCOC(=O)C(=CNc1ccc(C)cc1C)C(=O)OCC,0,0.43127644,4857 -31131,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)cc1,0,0.70516545,1059 -31167,COc1ccc2c(c1)C=C(C(=O)NCc1ccc(Cl)cc1)CO2,0,0.5676902,2519 -31168,CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC,0,0.24738711,11333 -31178,CCC(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.22333612,12741 -31188,O=C1CC(=O)C(n2cncn2)C(c2c(F)cccc2Cl)C1,0,0.30297425,8756 -31192,Cc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.23443207,12042 -31226,COCCn1ccc(O)c(Cc2ccccc2)c1=O,0,0.2792428,9751 -31237,CCCNC(=O)c1cccc(C(F)(F)F)c1,0,0.18533032,15291 -31247,Cn1c(SCc2ccc(Cl)cc2)nc(C(F)(F)F)cc1=O,0,0.507928,3388 -31251,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1C(F)(F)F,0,0.57627636,2418 -31268,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Oc1cccc(Cl)c1,0,0.6547858,1515 -31277,CC(C)CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.17921387,15727 -31279,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)nc2c1CCC2,0,0.4897843,3681 -31282,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.26848808,10262 -31362,Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C,0,0.4640116,4173 -31364,O=C(CS(=O)c1cccc(Cl)c1)Nc1ccccc1Cl,0,0.27664044,9867 -31380,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.3262106,7833 -31382,O=C(CCl)NCc1c(Cl)cccc1-n1cccc1,1,0.71265376,998 -31389,O=C(NO)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.24881333,11258 -31400,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.59002453,2263 -31403,Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(F)cc1,0,0.69603735,1142 -31407,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1,0,0.41021517,5313 -31408,N#Cc1ccc(CNc2cnccn2)cc1,0,0.18461737,15340 -31414,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.5215838,3145 -31425,COc1ccc(-n2c(C)n[nH]c2=O)cc1OC,0,0.14928688,17906 -31427,O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,0,0.5395455,2910 -31432,O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1,0,0.3407266,7314 -31436,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccccc1,0,0.30658463,8618 -31454,CSc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1,0,0.70586175,1054 -31478,CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21,0,0.47865713,3905 -31495,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,0,0.122075036,19944 -31506,O=C(OCc1cnc(Cl)s1)c1ccccc1Cl,0,0.36457157,6566 -31511,COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1,0,0.3524445,6924 -31525,C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,0,0.37736395,6185 -31530,CSC(=NC#N)N1CCN(c2cccc(Cl)c2)CC1,0,0.17955434,15714 -31544,O=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1sccc1-n1cccc1,0,0.44274408,4590 -31558,O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1,0,0.26869455,10255 -31570,CN(C)/C=C/C(=O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,1,0.82818687,335 -31573,N#CCC(=N)N1CCN(c2ccccc2Cl)CC1,0,0.24130058,11674 -31593,Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1Cl,0,0.72255164,922 -31594,CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.27522275,9945 -31600,Cc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1,0,0.7992994,463 -31603,Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1,0,0.82876176,331 -31617,CCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21,0,0.34779158,7070 -31620,CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1,0,0.3298102,7698 -31644,O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.79214805,512 -31653,CCn1c(SCc2ccccc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.22668914,12526 -31662,COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1,0,0.8628496,192 -31670,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.61108,2018 -31673,CC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1,0,0.1348592,18983 -31733,O=C(c1ccc(F)cc1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.36342776,6589 -31739,COc1ccc(-n2c(C)n[nH]c2=O)cc1,0,0.13218585,19181 -31741,CCCCCC(=O)Nc1cc2[nH]c(=O)cc(COC)c2cc1C,0,0.19384184,14654 -31743,Cc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1,0,0.79917085,464 -31769,CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.37666792,6200 -31773,N#CCc1ccc(C(=O)c2ccccc2F)s1,0,0.25766605,10795 -31807,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1,0,0.32983822,7697 -31821,CCCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.25413334,10997 -31833,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(F)cc1,0,0.8483352,250 -31838,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1,0,0.3605575,6671 -31845,CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC,0,0.3075244,8582 -31856,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1,0,0.4460208,4531 -31865,O=C(ON=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.26637226,10353 -31888,Clc1ncc(CN2CCN(Cc3ccccc3)CC2)s1,0,0.41830224,5139 -31891,COc1ccc(C(=O)NCC(C)(C)SCc2c(C)cc(C)cc2C)cc1,0,0.45054272,4431 -31892,CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)c(Cl)c2)n1,0,0.63175935,1782 -31896,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccc(Cl)cc1,0,0.39771563,5646 -31950,CC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12,0,0.22800845,12454 -31965,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccc(Br)cc4)CC3)n2)c1,0,0.45072737,4425 -32046,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(C(C)C)cc1,0,0.34206277,7269 -32049,O=C(CC(=O)N/N=C/c1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.33987764,7339 -32052,Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)cc1C,0,0.18358402,15424 -32078,COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.7217007,928 -32092,COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O,0,0.1200965,20078 -32155,CC(=O)Oc1ccc(-c2csnn2)cc1,0,0.16880447,16477 -32207,CCOC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.38231117,6035 -32221,N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N,0,0.9550227,12 -32222,Cc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1,0,0.5815222,2349 -32229,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.60751337,2054 -32234,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.24605611,11414 -32240,CSc1nc(N(C)NC(=O)c2ccccc2)c2ccccc2n1,1,0.45102382,4419 -32245,Cc1noc(C)c1CSc1ccc(Br)cc1,0,0.31823856,8142 -32258,O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1Cl,0,0.55552274,2691 -32264,CCOC(=O)c1nnc(-c2ccccc2)nc1NC,0,0.22159483,12854 -32269,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.2533951,11047 -32315,O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1,0,0.59038097,2256 -32316,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1ccccc1,0,0.2208295,12897 -32332,O=c1ccc(/C=C/c2ccccc2)n[nH]1,0,0.4977098,3546 -32361,O=C(O)/C=C\C(=O)NCc1ccccc1,0,0.10457645,21093 -32362,O=S1(=O)CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.24801898,11296 -32367,Cn1c(Cl)c(/C=N/OC(=O)c2cccc(Cl)c2)c2ccccc21,0,0.72601753,891 -32392,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1,0,0.4614274,4215 -32404,Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.4049783,5440 -32415,CCOC(=O)C1(C(=O)OCC)CC1c1ccccc1,0,0.23240659,12178 -32433,c1ccc2nc(-c3ccncc3)ccc2c1,0,0.4555541,4325 -32434,N#CC(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.6370268,1716 -32464,CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,0,0.4018943,5531 -32480,C=CCSc1ccsc1C(=O)O,0,0.12601845,19633 -32517,O=C(O)/C=C/c1ccccc1Oc1ccccc1,0,0.28207546,9620 -32524,Cc1ccc(CSc2nc3c(c(SCC(=O)O)n2)CCCC3)cc1,0,0.5031681,3450 -32549,Cc1ccccc1S(=O)(=O)c1c(C)cc(-c2ccccc2)[nH]c1=O,0,0.4783019,3913 -32551,N#Cc1cc(N)ccc1Sc1ccccc1,0,0.5101345,3345 -32554,CCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.5773728,2406 -32571,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccccc2Cl)c1C,0,0.52202773,3134 -32595,Cc1ccc(S(=O)(=O)NCc2n[nH]c(=S)n2C)cc1,0,0.16368584,16853 -32597,O=C1c2cccnc2Nc2ccccc2N1CCCF,0,0.25876668,10735 -32599,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1,0,0.52481526,3095 -32610,COc1ccc(-n2c(C)nn(C)c2=O)cc1,0,0.25288755,11077 -32611,CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.45542595,4327 -32621,Cc1ccc2ncc([N+](=O)[O-])n2c1,0,0.22137576,12870 -32625,CC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.17280482,16177 -32696,COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21,0,0.79987645,459 -32698,Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1,1,0.891958,110 -32713,O=C(NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.26156092,10596 -32768,CC(C)Nc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.18412612,15381 -32791,CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.5134727,3295 -32793,CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1,0,0.24694224,11357 -32812,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4)c3=O)cc2)s1,0,0.36659548,6493 -32824,O=C(Nc1cccc(Cl)c1)ON=C1c2ccccc2-c2ccccc21,0,0.81740695,386 -32834,Cc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-],0,0.22695231,12511 -32847,COc1cc(CN2CCCC(C)C2)cc([N+](=O)[O-])c1O,0,0.27704096,9852 -32883,COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1O,0,0.37119344,6356 -32887,Cc1ccc(-c2ccnc(=S)[nH]2)cc1,0,0.23429441,12046 -32897,CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1,0,0.716563,970 -32935,CCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.28558803,9471 -32953,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC,0,0.66382354,1418 -32954,CN1CCC(=NNC(=O)c2ccco2)CC1,0,0.18064906,15644 -32971,CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2144652,13271 -32980,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.7330949,839 -32991,CC(C)(C)c1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1,0,0.28976893,9296 -32995,Cc1nn(C(C)C(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-],0,0.24173409,11656 -33012,Cc1ccccc1-c1cc(-c2ccccc2O)on1,0,0.5565121,2679 -33019,Brc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.7506962,734 -33023,C/C(=N\NC(=O)Cc1ccccc1)c1cccs1,1,0.23351888,12101 -33028,Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,0,0.5671323,2522 -33037,COc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1,0,0.0747375,22575 -33043,C/C(=N\NC(N)=O)c1ccc(Cl)cc1,0,0.19933635,14284 -33051,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.28738242,9393 -33055,CN(C)c1nc2c(c(N)nn2-c2ccc(Cl)cc2)c(=O)o1,0,0.3056595,8651 -33082,O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.2424683,11622 -33093,CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.095915176,21572 -33094,Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.16987127,16403 -33131,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(F)cc2)n1,0,0.109830365,20740 -33138,Cc1nn(C(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br,0,0.16087385,17080 -33140,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,0,0.29971862,8882 -33181,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.053394206,23171 -33194,O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1,0,0.5247301,3097 -33234,CC1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.27164102,10124 -33278,CC(C)NC(=O)C(=O)N/N=C/c1ccco1,0,0.14930847,17902 -33279,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.43879503,4686 -33284,C=CCN1C(=O)C(Cc2ccc(C)cc2)S/C1=N/N=C/c1ccco1,0,0.49313506,3620 -33286,CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1,0,0.6046017,2095 -33297,COc1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-],1,0.9010696,88 -33300,CNC(=S)NCCc1ccc(OC)c(OC)c1,0,0.17317015,16152 -33302,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC,0,0.31882912,8116 -33325,CC(/C=N/n1c(-c2ccccc2)n[nH]c1=S)=C\c1ccco1,0,0.6976896,1122 -33363,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3cc(C)c(C)cc3n2)cc1,0,0.64354414,1637 -33372,Cc1ccc(S(=O)(=O)N(C)/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.30043426,8857 -33375,CCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1,0,0.69123775,1189 -33377,CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.5680756,2512 -33385,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)cc1,0,0.7500767,737 -33390,CCC(=O)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.17431797,16063 -33403,Cc1ccccc1C(=O)NNC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.13019656,19338 -33413,COc1ccc(Cn2cc(F)c(=O)n(CCC(C)C)c2=O)cc1[N+](=O)[O-],0,0.4510628,4417 -33434,Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.6378386,1709 -33439,CC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1,0,0.14143209,18460 -33456,Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1,1,0.95035374,15 -33480,Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccoc2C)c1,0,0.21490811,13244 -33483,COc1ccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1,0,0.3984189,5628 -33488,Cc1ccc(C)c(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.50038785,3502 -33501,COc1cccc(OC)c1C(=O)NN1CCCCC1,0,0.14276028,18370 -33530,Cc1cc(C)nc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1,0,0.2804865,9693 -33532,COc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC,0,0.069166236,22778 -33559,CCNC(=S)NNC(=O)c1cccc(Br)c1,0,0.12132575,19993 -33563,CCCC(C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.2909093,9247 -33565,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.6315439,1785 -33583,CC(=O)NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O,0,0.25896803,10722 -33605,COc1ccc(/C=C/C(=O)NC(C)C)cc1Br,0,0.4562183,4311 -33607,CCc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.6348848,1742 -33621,CCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21,0,0.21013024,13577 -33629,Cc1cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c(C)n1-c1ccccc1,0,0.7674493,634 -33696,N#CCc1nn(-c2ccccc2)c(N)c1C#N,0,0.2732061,10038 -33721,Cc1cc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1C,1,0.8239087,355 -33736,N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1,0,0.4826608,3818 -33752,CC(=O)N=c1sccn1CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.33143497,7641 -33761,Oc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1,1,0.8212628,369 -33778,COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.2936839,9145 -33788,Cc1ccc(/C=C2\OC(=O)c3ccccc32)cc1,0,0.78047544,562 -33794,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cccc(C)c3)ccc21,1,0.9029157,82 -33819,Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1,0,0.28170466,9635 -33823,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCO,0,0.17297359,16166 -33837,CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.31258994,8368 -33850,CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1,0,0.81460756,397 -33872,O=[N+]([O-])c1ccccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.30668667,8613 -33885,COc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O,0,0.30985746,8479 -33891,O=C(NC(=S)NCCN1CCOCC1)c1ccccc1Cl,0,0.13596888,18883 -33899,CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,0,0.33347157,7567 -33906,CCOc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.546825,2813 -33920,Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1,0,0.47206482,4025 -33924,COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-],0,0.3986311,5625 -33938,Cc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c1,1,0.11378005,20498 -33944,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.31319803,8340 -33986,CCN(CC)c1nc(=S)nc(NC(C)(C)C)[nH]1,0,0.32308382,7948 -33995,CCCCN(c1ccccc1)c1ncnc(N)c1[N+](=O)[O-],0,0.24712871,11344 -33998,COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,0,0.7761041,581 -34048,CCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.21162187,13474 -34066,COc1ccc(C(=O)NC(Oc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.47010225,4069 -34071,CC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C,0,0.40391997,5471 -34086,CCC(=O)NC(NC(=O)CC)C(Cl)Cl,0,0.22064082,12909 -34087,O=C(COc1ccc(Cl)cc1Cl)N/N=C/CCc1ccccc1,0,0.44815648,4480 -34088,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4C)CC3)ccc2[N+](=O)[O-])n1,0,0.49254033,3636 -34095,Cc1c(Cl)cccc1NC(=S)NCC(C)C,0,0.25997725,10678 -34098,COc1ccc(OC)c(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1,0,0.7674173,635 -34124,Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1,0,0.8103303,414 -34135,CCN(CC)CCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.28454164,9519 -34137,CC(=O)Nc1ccc2c3c(cccc13)CC2,0,0.3811198,6072 -34165,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,1,0.8389098,288 -34168,CC(C)CNc1nc(=S)nc(N(C)C)[nH]1,0,0.16483703,16777 -34172,Cc1ccc(S(=O)(=O)C(NC(=O)c2ccccc2)=C(Cl)Cl)cc1,1,0.40430441,5457 -34197,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.77789,572 -34199,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccc(C)cc1,0,0.22993334,12348 -34201,Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.25996095,10680 -34224,CCCn1c(/C=C/c2ccccc2)nc2ccccc21,1,0.79791135,470 -34236,Cc1cc(Br)ccc1NC(=O)CCSc1ccccc1,0,0.2795215,9739 -34242,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.63200426,1778 -34244,CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.33609346,7469 -34248,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.32643616,7824 -34270,Cc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1,1,0.35775208,6759 -34277,Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.6002817,2149 -34281,COc1cc(NC(=S)NC(C)=O)ccc1NC(=O)C(C)C,0,0.12011843,20075 -34291,CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1,0,0.46858218,4093 -34299,COc1ccc(NS(=O)(=O)c2ccc(OC)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1,0,0.39930427,5608 -34300,COc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1OC,0,0.41819462,5140 -34304,C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)c(Br)c1,0,0.40537328,5431 -34313,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CCO)CCO,0,0.154606,17515 -34314,CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1,0,0.58026606,2369 -34341,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.14797953,17986 -34351,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1[N+](=O)[O-],0,0.11186623,20607 -34352,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,0,0.658042,1481 -34361,CCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.20918742,13643 -34372,COCC(C)NCc1cccc([N+](=O)[O-])c1,0,0.23609757,11945 -34396,CCCOc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.29345453,9151 -34407,Cc1cc(Br)ccc1NC(=O)CCCOc1ccccc1,0,0.24327603,11576 -34423,COc1ccc(NC(=O)CN2CCCCC2)c([N+](=O)[O-])c1,0,0.12689936,19577 -34426,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1,0,0.17114067,16317 -34437,COc1cc2c(cc1NC(=O)C(C)Sc1ccc(C)cc1)oc1ccccc12,0,0.7753823,586 -34438,N/C(=N\OC(=O)CCc1ccccc1)c1cccc(Br)c1,0,0.35316163,6904 -34446,CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.1323063,19170 -34460,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1,0,0.2100788,13580 -34464,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c(C)c1,0,0.72089887,933 -34466,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21,0,0.27479392,9963 -34469,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.34718743,7095 -34484,CCN(CC)C(=O)Cn1cnc([N+](=O)[O-])n1,0,0.11937711,20132 -34516,Cc1ccccc1NC(=O)Cc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C,0,0.29548064,9065 -34521,Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1,0,0.12548864,19677 -34536,COc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,0,0.43387955,4794 -34537,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CC(C)(C)CC2=O,0,0.25947288,10703 -34543,COCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14003214,18567 -34556,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.43111968,4860 -34594,Cc1cccc(C)c1NC(=O)C(=O)NCc1ccccn1,0,0.098751135,21432 -34599,COc1cnn(C(C)(C)C)c(=O)c1Cl,0,0.22802152,12453 -34600,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.67628825,1305 -34605,C/C(=N/NC(=O)c1ccccn1)c1ccco1,0,0.22864462,12425 -34625,O=[N+]([O-])c1ccccc1/C=N/Nc1nccnc1Cl,0,0.41555816,5195 -34626,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccco2)n1,0,0.4757292,3962 -34628,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1Cl,0,0.25812915,10773 -34644,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F,0,0.3375685,7423 -34653,O=C(COc1ccccc1Cl)NNC(=O)C1CCCO1,0,0.11037859,20707 -34654,COc1ccc(C2=C(C[NH+](C)C)C(c3ccccc3)c3ccccc3O2)cc1,0,0.73590505,818 -34655,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1,0,0.2429322,11591 -34675,Cc1cc(/C=N/NC(N)=O)c(C)c(CO)c1,0,0.271945,10105 -34681,CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1,0,0.21508636,13236 -34686,Cc1ccc(SCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.2569362,10841 -34695,Cc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1,0,0.25625458,10884 -34718,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1,0,0.18931295,14984 -34726,Cc1cccc(OCCCn2c(CCNC(=O)C(C)C)nc3ccccc32)c1,0,0.4016097,5543 -34730,O=S(=O)(/N=C(/c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.31306797,8346 -34735,Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1,0,0.7951776,496 -34754,O=C(Nc1ccccc1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.39209458,5773 -34788,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1,0,0.25436965,10980 -34792,CCC(C)NC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.1539174,17556 -34800,Cc1cc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1C,1,0.17611146,15941 -34807,O=C(COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cn1,0,0.15092796,17763 -34837,Cc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccc(C)c(C)c3)n2)cc1,0,0.63634485,1729 -34848,Cc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.7240755,902 -34874,Cc1nn(-c2ccccc2)c(C)c1/C=N\N1CCN(c2ccc(Cl)cc2)CC1,0,0.5365137,2953 -34896,COC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.6985112,1114 -34914,Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccccc2C)c1,0,0.49680465,3562 -34939,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)c(Cl)c1,0,0.45036247,4437 -34952,O=[N+]([O-])c1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl,0,0.77264327,599 -34981,N/C(=N\OC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.20726082,13775 -34984,C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.23789352,11851 -34993,CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1[N+](=O)[O-],0,0.8328588,316 -35014,COC(=O)CN1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1,0,0.7241104,900 -35016,Cc1cccc(C)c1NC(=O)C/C(N)=N/O,0,0.067183524,22836 -35033,Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1,0,0.8361339,299 -35034,Cc1c(Cl)cccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.5528073,2723 -35044,Cc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.5468379,2812 -35053,COc1ccc(C(=O)/C=C(\C)Nc2ccc3c(c2)OCO3)cc1,0,0.37902123,6136 -35057,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4cccc(C)c4)OC3=O)cc2)cc1,0,0.52115744,3157 -35066,COc1ccc(/C=C/C(=O)OC(C)CN2CCOCC2)cc1,0,0.27019745,10193 -35073,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2cccnc12,0,0.13180281,19216 -35085,COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1,0,0.43213287,4836 -35087,Cn1nnnc1SCc1ccc(C(=O)Nc2ccccc2F)cc1,0,0.20458132,13940 -35101,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.43647856,4740 -35109,COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,0,0.43887088,4683 -35113,C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.36325383,6593 -35120,O=C(Cc1ccccc1)NCCc1cccc(Cl)c1,0,0.24923357,11240 -35159,Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.41955996,5110 -35176,COC(=O)CN(C(=S)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.20641617,13828 -35193,Cc1ccsc1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.35560006,6828 -35207,C/C(=N/N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.25688082,10845 -35208,O=C(CNc1ccc(Br)cc1)c1ccccc1,0,0.47423992,3986 -35216,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1,0,0.2614181,10602 -35247,COCCCNCCCOc1ccc(Cl)cc1Br,0,0.37520778,6236 -35256,Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1,0,0.34472466,7170 -35265,Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1,1,0.88991636,117 -35273,COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1,0,0.43307906,4812 -35276,CC(C)(C)NC(=O)c1cccc(NC(=O)CSc2ccccc2)c1,0,0.23343033,12105 -35321,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Br)cc1,0,0.21362261,13333 -35331,COc1ccc(Cc2nnc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1,0,0.7942855,500 -35335,CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12,0,0.660763,1452 -35349,CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18578453,15256 -35386,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Cl)cc1,0,0.27762786,9825 -35390,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1C,0,0.3166232,8208 -35407,O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.14152063,18457 -35437,CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1OCC,0,0.7427584,776 -35438,COc1ccc(OC)c(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1,0,0.8218371,363 -35443,O=C(c1csc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.78605723,534 -35451,CCn1c(O)c(C=Nc2ccc(N3CCOCC3)cc2)c(=O)n(CC)c1=S,0,0.31682715,8198 -35454,Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1,0,0.4622517,4199 -35456,COc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.24224919,11630 -35458,Cc1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccco2)cc1,0,0.24079174,11701 -35460,COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C)cc3)cc2)cc1OC,0,0.49578097,3576 -35464,CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.36916277,6418 -35475,CCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.12751837,19534 -35477,CSc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Br)cc1,1,0.664167,1417 -35483,COc1cc2c(cc1NC(=O)/C=C/c1ccccc1)oc1ccccc12,0,0.8120392,407 -35553,O=C(O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.20340611,14014 -35556,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)cc(C)c1Cl,0,0.26442477,10440 -35567,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.34216157,7261 -35569,Cc1ccc(NC(=S)NCc2ccccn2)cc1,0,0.23459567,12030 -35575,CCOP(=O)(OCC)C(c1ccccc1)N(C)C=O,0,0.25400442,11003 -35602,CC(C)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.11764352,20240 -35603,Cc1c(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C,0,0.23275,12152 -35615,O=C(CCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.10541404,21042 -35627,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1,0,0.20088887,14168 -35640,O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccccc21,0,0.58747387,2287 -35645,COc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.33820683,7398 -35648,Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,0,0.46929586,4083 -35654,COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.11019635,20716 -35657,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1,0.6162812,1960 -35661,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1,0,0.66884816,1369 -35686,CCCOc1ccccc1N/C(=N/c1nc(C)cc(C)n1)NC(=O)Nc1ccc(Cl)cc1,0,0.7781425,571 -35744,Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1,0,0.40207985,5527 -35754,CC1CCN(c2cc(N3CCOCC3)c([N+](=O)[O-])cc2F)CC1,0,0.23002669,12340 -35768,Cc1ccc(C)c(OCCCCn2cnc3ccccc3c2=O)c1,0,0.57297367,2466 -35771,CC1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1,0,0.48688185,3739 -35789,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cccc([N+](=O)[O-])c1,0,0.11667459,20304 -35802,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.22630903,12553 -35808,COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.3367341,7445 -35829,C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)nnc1-c1ccncc1,0,0.6599774,1461 -35834,O=C(Cc1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.28420445,9537 -35840,CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1,1,0.5884438,2279 -35844,CSc1ccc(Cl)c(C(=O)NCCOc2cc(C(C)C)ccc2C)c1,0,0.64362425,1633 -35845,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.65990585,1463 -35848,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2,0,0.6561876,1503 -35871,COc1ccc(C(=S)NC2CCCCC2)cc1,0,0.27709714,9848 -35880,Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1,0,0.25486195,10949 -35894,COc1cc(C)ccc1OCCCOc1cc(C)ccc1Cl,0,0.6285081,1818 -35896,CCCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC)Cc1ccccc1,0,0.31840524,8129 -35910,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccncc1,0,0.12607463,19625 -35918,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.45355722,4364 -35927,CCCCc1ccc(N=N/C(C(=O)Nc2ccc(NC(C)=O)cc2OC)=C(/C)O)cc1,0,0.2328077,12148 -35937,Cc1ccc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)[nH]c2c1,0,0.3229307,7955 -35942,CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1,0,0.8410064,279 -35952,COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1,1,0.23840944,11817 -35973,CCOC(=O)C(CC)(CC)C(=O)/C=C/c1cccc(Br)c1,1,0.73382753,835 -35980,Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C,0,0.2226306,12783 -35984,CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1,0,0.64890045,1575 -35985,CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.7631565,663 -36021,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(c3ccccc3)CC2)c1,0,0.4315038,4851 -36035,Cn1c(COc2nnc(-c3ccc(Cl)cc3)c3ccccc23)nc2ccccc21,0,0.5998936,2157 -36041,Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1C,0,0.36904195,6423 -36047,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1,0,0.30281186,8764 -36055,Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1,0,0.64601904,1605 -36057,CCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1,0,0.48945016,3686 -36078,CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl,1,0.89096844,114 -36092,CCCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.45865178,4269 -36095,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1,0,0.3646006,6562 -36134,CCCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O,0,0.4161667,5175 -36140,COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC,0,0.25811014,10774 -36155,O=C(N/N=C/c1cccs1)C1CC(=O)N(c2ccccc2)C1,0,0.21450132,13267 -36201,NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.704617,1064 -36245,COC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.353622,6894 -36333,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccccc2)c1,0,0.3837039,5995 -36347,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC,0,0.19482642,14585 -36352,C=CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S,0,0.10780778,20878 -36364,COC(=O)/C=C1\SC(=NC(=O)c2cccc(Cl)c2)NC1=O,0,0.6323654,1773 -36379,CCOC(=O)c1sc(NC(=O)COC(=O)C(CCSC)NC(C)=O)nc1C,0,0.16146486,17036 -36396,Cc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.34320587,7230 -36409,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1,0,0.42803454,4928 -36434,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1,0,0.60977054,2031 -36443,Cc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1,1,0.70231175,1084 -36445,CC(C)OCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.1919922,14790 -36450,O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1,1,0.88314414,133 -36457,CCCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,0,0.14120984,18474 -36462,CC(C)Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,0,0.7282857,878 -36465,Cc1csc(=N)n1Cc1ccccc1,0,0.2791996,9755 -36474,CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.89749014,98 -36492,Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1C,0,0.5808042,2360 -36506,Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1,1,0.81410414,399 -36507,COc1cc(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc(OC)c1OC,0,0.716355,972 -36513,CCNC(=O)C/C(C)=N/NC(=O)C1CCCCC1,0,0.10951944,20768 -36525,CCc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1,0,0.18820328,15060 -36532,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2)c(C)c1,0,0.2368795,11902 -36543,CC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.23994322,11744 -36553,O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.8380449,292 -36590,O=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-],0,0.49225858,3640 -36600,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.4567806,4297 -36607,CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.70171094,1089 -36612,COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4OC)CC3)ccc2[N+](=O)[O-])cc1OC,0,0.24707793,11348 -36621,COc1ccccc1CC(=O)Nc1cccc(C(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.18032981,15667 -36636,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1,0,0.18719812,15142 -36639,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1,0,0.24710338,11346 -36645,O=C(N/N=C/c1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1,0,0.45467162,4344 -36647,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.38299447,6015 -36648,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1,0,0.26174098,10584 -36657,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.45803246,4283 -36661,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.14408684,18278 -36672,O=C(N/N=C/c1ccc(O)cc1)c1cc[n+](Cc2ccccc2)cc1,0,0.42731968,4946 -36675,COc1ccc(C(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.43999082,4657 -36738,COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O,0,0.8887725,121 -36745,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1,1,0.9321266,37 -36760,O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1,0,0.2114851,13480 -36765,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1O,0,0.3437552,7206 -36795,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1,0,0.18398248,15392 -36825,O=C(c1cccc([N+](=O)[O-])c1)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.3670283,6484 -36844,O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.15027297,17818 -36860,Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C,0,0.8189113,378 -36871,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1C,0,0.50684917,3404 -36894,C=CCOc1ccc(Br)cc1CNCCCN1CCOCC1,0,0.17256068,16200 -36898,O=C(CSCc1ccccc1Br)N/N=C/c1ccc2c(c1)OCO2,0,0.44768882,4490 -36910,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.34425366,7192 -36927,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1cc(OC)cc(OC)c1,0,0.77569,584 -36944,CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.35873803,6722 -36945,COc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1,0,0.2378662,11856 -36954,CCC(CO)NCc1ccc(-c2ccccc2)cc1,0,0.46726975,4108 -36960,Cc1cc(O)ccc1N/C=C(\C#N)c1nc2ccccc2o1,1,0.79734904,480 -36977,Cc1cccc(OP(=O)(Nc2cccnc2)Oc2cccc(C)c2)c1,0,0.37788656,6174 -36996,CCN(CC)CCNC(=S)Nc1ccc(Cl)cc1,0,0.35132605,6956 -37004,CCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.1952232,14557 -37021,COc1ccccc1Nc1ccc(Nc2ccccc2OC)nn1,0,0.47346926,3999 -37022,COC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(C)cc2)c1,0,0.42178825,5055 -37062,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cccc(C(C)=O)c1,0,0.30779725,8564 -37068,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)O,0,0.45258805,4388 -37101,CCCCCc1ccc(-c2ccc(/C=C/C(N)=O)cc2)nc1,0,0.6457675,1606 -37108,COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.12251514,19908 -37114,O=[N+]([O-])c1ccccc1Sc1nccn1Cc1ccccc1,0,0.26183924,10579 -37123,CCOC(=O)c1cccc(P(=O)(C(C)(C)C)C(C)(C)C)c1,0,0.22629961,12554 -37126,CCCP(=O)(CCC)CCP(=O)(c1ccccc1)c1ccccc1,0,0.34356412,7215 -37131,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.17428462,16067 -37166,CCN(CC)c1ccc(/C=N\NC(N)=O)cc1,0,0.5157704,3248 -37168,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1,0,0.20479286,13930 -37175,COC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.24728869,11338 -37192,Nc1ccc(Br)cc1C(=O)O,0,0.12556493,19665 -37195,Cc1cccc(C)c1NC(=S)NC1CCCCC1,0,0.11239583,20574 -37197,CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)N(C)C1=S,0,0.529617,3041 -37219,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3C)ccc21,1,0.89623994,103 -37235,Cc1occc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4029609,5505 -37246,O=C(CSc1ccccn1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.18731648,15128 -37262,CC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C,1,0.50961506,3358 -37273,O=[N+]([O-])c1cccc(C(=Nc2ccccc2)NO)c1,0,0.30365026,8724 -37284,O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2ccccc2O1,0,0.8136362,400 -37286,COc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.55647576,2680 -37289,Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1,1,0.90945864,77 -37296,CCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.46028402,4235 -37302,C/C=C/c1ccc(OCCOc2cc(C=O)ccc2OC)c(OC)c1,0,0.58283573,2333 -37303,O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21,0,0.45388174,4357 -37304,C/C(=N/OCO/N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1,0,0.4125279,5255 -37305,O=S(=O)(N/N=C\c1cccnc1)c1ccccc1,0,0.22265199,12781 -37323,C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1,0,0.70374095,1070 -37326,NNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.21602699,13181 -37348,C/C=C/c1ccc(OCCCCOc2ccc(OC)cc2)c(OC)c1,0,0.76864034,622 -37356,Cc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.47785255,3921 -37368,COc1cc(C)ccc1OCCOCCOc1ccccc1[N+](=O)[O-],0,0.40352863,5486 -37378,Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c(C)c1,1,0.28656948,9430 -37381,COC(=O)Cc1ccc(NC(=S)NCC(C)C)cc1,0,0.24525282,11456 -37388,CCOc1ccccc1OCCCCOc1ccccc1F,0,0.47523788,3968 -37407,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1,0,0.33154762,7638 -37419,CCCC(=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.14186831,18429 -37431,CCOc1ccc2nc(SCc3ccc(OC)cc3)sc2c1,0,0.6410338,1665 -37438,CC(C)(C)NCc1cc(Cl)ccc1OCc1cccs1,0,0.48160502,3848 -37444,O=C(O)CC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18467796,15335 -37449,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-],0,0.12445598,19753 -37475,O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1,0,0.65935683,1468 -37496,CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N,0,0.7575193,692 -37505,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1,0,0.18975353,14959 -37506,O=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1,0,0.43213418,4835 -37515,CC(=O)OCCSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.64649636,1601 -37522,CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1F,0,0.36460263,6561 -37536,CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.15700364,17335 -37542,Cc1cccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1C,0,0.7933231,504 -37557,CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.41059384,5302 -37574,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1,0,0.37471813,6251 -37592,Cc1ccc(C2(CCN)CCOC(C(C)C)C2)cc1,0,0.18866467,15022 -37603,N#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.79009205,526 -37604,CCCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.3124816,8372 -37618,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Br)cc1,0,0.56777287,2517 -37626,Cc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.20228776,14081 -37632,CC1(C)CC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc2C1,0,0.27161264,10125 -37670,CCOC(=O)CN1C(=O)CN(c2ccc(C)cc2)C1=O,0,0.1447285,18229 -37674,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1cccnc1,0,0.1690271,16456 -37676,O=C(CSc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2,0,0.3583856,6733 -37693,COc1ccccc1CCNC1CCC(C)CC1,0,0.11459734,20445 -37742,CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(C)cc1,0,0.85981965,207 -37749,COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1,0,0.24094193,11690 -37762,O=C(CSCc1ccccc1)Nc1ccc(F)c(F)c1,0,0.1578251,17280 -37777,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,0,0.39679042,5666 -37781,CNC(=S)NNC(=O)c1ccccc1Br,0,0.20832439,13704 -37782,CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,0,0.45537794,4328 -37794,COC(=O)c1ccc(COC(=O)c2ccccc2OC)cc1,0,0.2742673,9991 -37804,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1,0,0.44406492,4566 -37841,CCCCN(CCCC)CC(O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1,0,0.53895056,2920 -37855,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1,0,0.4165377,5164 -37864,CCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.19713807,14422 -37890,CN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,0,0.17842448,15783 -37899,O=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1,0,0.67301375,1333 -37910,O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1,0,0.11945056,20126 -37914,Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.49843386,3533 -37925,CCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1,0,0.7501669,736 -37935,CCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16481276,16778 -37968,COc1cccc(NC(=S)Nc2cccnc2)c1,0,0.18331587,15441 -37980,O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1,0,0.48604634,3759 -37982,COc1ccc(OC(C)C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.19542447,14541 -37985,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S,0,0.6883114,1210 -37987,O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.43303463,4814 -37995,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.19705723,14425 -38000,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-],0,0.32050326,8041 -38014,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.46423754,4167 -38039,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.64807093,1581 -38051,Fc1ccccc1OCCCCCN1CCCC1,0,0.48361954,3802 -38052,COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.1662071,16668 -38063,O=C(CSc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.6471698,1591 -38067,CCOc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1OCC,0,0.33642536,7455 -38076,COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1,0,0.84063834,282 -38104,O=[N+]([O-])c1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.43991616,4658 -38118,O=C(Cc1ccccc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.20696637,13793 -38119,COc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1,0,0.73915327,793 -38124,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1,0,0.2855508,9474 -38137,CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1,0,0.38582107,5935 -38150,COC(=O)C1=C(C(=O)OC)C(c2cc(Br)ccc2O)c2sc(=O)[nH]c2S1,0,0.48087883,3862 -38154,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(C)cc1,0,0.199677,14255 -38197,Cc1cccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)c1,0,0.556366,2681 -38200,O=C(/C=C/c1ccccc1Cl)NCc1cccs1,0,0.16932632,16436 -38224,Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC(C)C)cc1,0,0.2178711,13070 -38262,O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.34817752,7057 -38277,COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.18055966,15652 -38328,O=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1,0,0.20934407,13623 -38332,COc1ccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1OC,0,0.4832927,3807 -38346,O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1,0,0.3307505,7673 -38370,CCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.37252083,6309 -38373,CC(C)(C)c1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)cc1,0,0.4546409,4345 -38382,COc1ccc(CC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.18579243,15255 -38422,O=C(O)CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.24115862,11679 -38441,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1,0,0.3082303,8547 -38449,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(F)c1,0,0.13223183,19177 -38454,N#Cc1ccc(Oc2nc(C#N)cc(-c3ccccc3)n2)cc1,0,0.6670273,1389 -38455,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.12436007,19761 -38503,CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1c(C)[nH]c(=O)[nH]c1=O,0,0.25901374,10721 -38506,Cc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1,0,0.28826165,9356 -38508,CCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.2877986,9374 -38545,O=C(NNS(=O)(=O)c1ccccc1)C(O)(c1ccccc1)c1ccccc1,0,0.31368372,8314 -38553,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12,0,0.07610548,22511 -38568,O=C(NCc1cccnc1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2003348,14203 -38579,Cc1ccc(S(=O)(=O)/N=C/c2ccc(N(C)C)cc2)cc1,0,0.515822,3246 -38608,CCN(CC)C(=S)SCC(=O)Nc1nc(=O)c2ccccc2s1,0,0.20513816,13904 -38619,COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.27905777,9763 -38620,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc2c1,0,0.37108204,6360 -38669,O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1,0,0.33660287,7450 -38690,Cc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1C,0,0.34694257,7104 -38723,C#CC[N+](C)(C)CCCCCCCCC,1,0.71353555,992 -38729,COC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.3044392,8700 -38736,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C,0,0.3741977,6264 -38747,Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,1,0.5661861,2535 -38755,CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.7910031,523 -38756,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.3277751,7764 -38785,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O,0,0.5130836,3300 -38792,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1,1,0.7676949,632 -38802,CC(C)c1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.6350796,1739 -38828,N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1,0,0.68544203,1231 -38830,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1,1,0.9001674,89 -38852,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C3)[C@@H]2C1=O,0,0.10960731,20758 -38864,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1,0,0.67239606,1335 -38865,Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C,0,0.5313965,3021 -38886,CC(C)N1C(=O)N(c2ccccc2)C(C)(O)CC1(C)C,0,0.2574543,10811 -38900,Cc1ccc2[nH]c3c(=S)nc[nH]c3c2c1,0,0.5321838,3012 -38903,CCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.4353869,4761 -38905,COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1,0,0.5506977,2746 -38916,O=[N+]([O-])c1cccc(-c2nc(Oc3ccc(Cl)cc3)c3ccccc3n2)c1,0,0.8520451,237 -38921,Cc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C,0,0.07995409,22343 -38957,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.6929258,1170 -38961,Cc1ccc([N+](=O)[O-])c(OCCN2CCNCC2)c1,0,0.23737285,11872 -39002,NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12,0,0.25001335,11210 -39005,O=[N+]([O-])c1cc(CN2CCC(O)CC2)ccc1Cl,0,0.22453105,12677 -39044,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)n[nH]2)s1,0,0.43656915,4738 -39069,O=C(COC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.31906155,8104 -39082,O=[N+]([O-])c1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.79771596,472 -39092,COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1,0,0.28692716,9412 -39115,COC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C,0,0.33235517,7608 -39170,COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1,0,0.7272685,883 -39172,COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1,0,0.62287694,1882 -39221,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccc(F)cc1,0,0.19635332,14473 -39261,O=C(Nc1ccccc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1,0,0.47604913,3953 -39269,Cc1cccc2cc(CN(C(=O)c3cccs3)c3ccccc3)c(=O)[nH]c12,0,0.5334718,2993 -39270,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.5952759,2206 -39272,Cc1ccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc1C,1,0.8761285,149 -39275,O=C(O)CNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.10363387,21143 -39286,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.27637738,9879 -39291,COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1,0,0.46453404,4161 -39311,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1,0,0.16567995,16714 -39340,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccnc1,0,0.21061097,13538 -39341,COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1,0,0.12834932,19479 -39357,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.08163025,22268 -39361,Cc1ccc(OCCN2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.23122571,12247 -39370,Cc1cc([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.12424515,19773 -39378,O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.16787793,16542 -39404,COc1ccc(CN(C(=O)/C=C/C(=O)c2ccc(OC)cc2O)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.5505419,2749 -39433,COc1ccccc1N1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.23099236,12264 -39451,Cc1ccc2nsnc2c1NC(=O)c1cccnc1Cl,0,0.3685848,6435 -39452,COc1ccc(C(=O)CSc2nnc(-c3cc(C)on3)o2)cc1,0,0.2715648,10132 -39458,CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1,0,0.5735952,2456 -39462,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1,0,0.30453122,8695 -39472,Cc1ccc(Sc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.622862,1883 -39484,CCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.16356234,16865 -39485,NN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O,0,0.44646806,4524 -39491,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1,0,0.8151485,393 -39500,CCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1,1,0.62541604,1846 -39501,Cc1ccc2nc3sc(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)c(N)c3cc2c1,0,0.4340453,4789 -39522,CCCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O,0,0.48650026,3748 -39528,CCOC(=O)C1(C)C=C(Nc2ccc(O)cc2)C(=O)N1c1ccc(O)cc1,0,0.34483135,7166 -39538,Cc1ccc(C(O)(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1,0,0.49822304,3537 -39543,CC(=O)Nc1ccc(NCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1,0,0.13972624,18595 -39557,COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1,1,0.39638722,5677 -39568,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.14130859,18466 -39575,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.54838943,2793 -39579,Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1,0,0.28929356,9322 -39597,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1,0,0.17597339,15950 -39603,COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1O,0,0.57670003,2412 -39650,Cc1nc(NC(=O)c2ccc(Cl)cc2)nc2cc3c(cc12)OCO3,0,0.73835796,804 -39657,COc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,0,0.88048464,140 -39696,Cc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1,0,0.6727221,1334 -39697,COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O,0,0.33382642,7554 -39707,COc1cccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1OC,0,0.4416321,4620 -39713,NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1,0,0.31271705,8363 -39714,COc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.20045432,14192 -39743,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.17545497,15989 -39753,COc1ccc(N2C(=O)CC2(C#N)c2ccc(OCc3ccccc3)cc2)cc1,0,0.5303064,3034 -39770,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)n[nH]1,0,0.47111973,4045 -39791,COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1,0,0.7018215,1088 -39806,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1OC,0,0.2884333,9345 -39808,CCCCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.6389496,1693 -39812,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1,0,0.30870318,8525 -39823,N#CC1(C#N)C(C(N)=O)C1c1ccccc1,0,0.32396755,7911 -39853,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cc2ccc(C)cc2nc1Cl,0,0.50330156,3445 -39856,CCCN1CNC(=S)N(Cc2ccccc2)C1,0,0.24479587,11480 -39873,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.29128113,9230 -39916,O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O)c1ccc(Cl)cc1,1,0.63422894,1746 -39933,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=S)Nc3ccccc3)C2=O)cc1,1,0.1976722,14383 -39948,CCOP(=O)(OCC)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.20761684,13760 -39967,CCCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,0,0.2771358,9847 -39975,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.283453,9567 -39990,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.23144287,12228 -39991,C/C(=N/NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1,0,0.30345598,8734 -39997,Cc1ccc(C)c(N2CN(Cc3cccnc3)CNC2=S)c1,0,0.32837012,7745 -40001,COc1ccccc1NCc1ccc([N+](=O)[O-])s1,0,0.53360397,2991 -40002,O=c1cc(O)c2sc(Nc3ccc(F)cc3)nc2[nH]1,1,0.68857884,1207 -40009,Cc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl,0,0.3297662,7702 -40023,O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.20814392,13715 -40099,CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.5625019,2593 -40125,COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1,0,0.4920276,3643 -40128,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)c1,0,0.30502748,8678 -40141,CCCCN1CN(Cc2ccccc2)CNC1=S,0,0.24479587,11481 -40145,COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1,0,0.2791419,9758 -40148,COc1ccc(OCC(=O)Nn2c(-c3cccc(OC)c3)nc3ccccc3c2=O)cc1,0,0.58874214,2277 -40174,CC(C)Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O,0,0.5818925,2347 -40180,Nc1cc(=O)[nH]c(=O)n1CC1CC1,0,0.10915468,20798 -40183,O=C(O)c1cc(C(F)(F)F)nc2ccccc12,0,0.13325527,19104 -40204,CCCCc1ccc(N=N/C(C(=O)Nc2cc(OC)c(NC(C)=O)cc2OC)=C(/C)O)cc1,0,0.28161487,9639 -40244,CCN(CC)c1ccc(/C=C(\C#N)C(=O)c2ccc(Br)cc2)cc1,1,0.9021727,86 -40266,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1,0,0.40658858,5410 -40284,Cc1c(NC(=O)C(=O)/C=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.45204416,4397 -40285,O=C(N/N=C/c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.15554722,17444 -40305,CCC(C(=O)NCCC1=CCCCC1)c1ccccc1,0,0.25400117,11004 -40337,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.15184131,17702 -40345,O=C(Nc1ccccc1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5735698,2457 -40362,Fc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.39724106,5654 -40372,Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1,0,0.28661212,9428 -40401,Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)c(C)c1,0,0.6286676,1817 -40410,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1,0,0.20910585,13647 -40412,Cc1cc(N2C(=O)C=CC2=O)c([N+](=O)[O-])cc1C,1,0.85840565,213 -40423,O=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccccc4)c3)ccc12,0,0.5243277,3098 -40429,Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-],0,0.124264956,19771 -40436,Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.35418922,6874 -40465,CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.6149574,1972 -40468,C/C(=N/OCO/N=C(\C)c1ccccc1F)c1ccccc1F,0,0.27318385,10040 -40470,COC(=O)c1sccc1NC(=O)COc1ccc(Cl)cc1,0,0.19462082,14600 -40500,Cc1cc(C)cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1,0,0.6456777,1607 -40545,COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)c1,0,0.4239722,5011 -40591,CCN(CC)C(=O)COc1ccc(C=O)cc1OC,0,0.24226114,11628 -40592,Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,0,0.66828007,1374 -40607,CC(C)C(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.14150478,18458 -40627,Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1,0,0.14957024,17875 -40632,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1Cl,0,0.49919248,3520 -40641,O=C(CN1CCCCCCC1)N/N=C/c1ccccc1F,0,0.22179817,12846 -40644,Cc1cc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)ccc1[N+](=O)[O-],0,0.5162071,3242 -40658,Cc1ccc(CC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.20049803,14188 -40670,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.302089,8794 -40675,CC(C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.09121818,21825 -40684,COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c1,0,0.17697094,15881 -40721,COc1ccc(NC(=O)C(C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1,0,0.46187845,4207 -40738,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-],0,0.6635585,1421 -40741,Fc1ccc(CNC(=S)Nc2ccccc2Cl)cc1,0,0.50272256,3463 -40745,CCCc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1,0,0.3175875,8167 -40749,CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-],0,0.54675686,2815 -40752,Oc1ccc(Cl)cc1C=Nc1ccccc1Br,0,0.6736133,1326 -40757,COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1,0,0.5346369,2982 -40774,COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.4232604,5025 -40797,COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC,0,0.48801914,3717 -40800,COc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1,0,0.31018105,8469 -40812,CC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N,0,0.30743077,8588 -40820,COc1ccc(OCC(=O)NNC(=O)C2CCCO2)cc1,0,0.10736431,20916 -40822,COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.18362054,15421 -40827,COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC,0,0.6034343,2106 -40842,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1,1,0.31987068,8072 -40846,O/N=C\c1ccc(-c2ccccc2)o1,0,0.5439398,2851 -40880,CC(C)(C)Nc1nc(Cl)nc(NC(C)(C)C)n1,0,0.37256348,6307 -40899,CCCCCCCCSc1n[nH]c(N)n1,0,0.20520583,13898 -40900,CCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1,0,0.3830204,6014 -40911,COc1nc(SC)nc(Cl)c1Cc1ccc(OC(C)C)cc1,0,0.44101945,4634 -40923,Cc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1[N+](=O)[O-],0,0.37926933,6129 -40930,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12,0,0.42164376,5059 -40981,O=c1cc(-c2ccccc2)nc(SCc2ccc(F)cc2)[nH]1,0,0.60506904,2086 -40995,CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1,0,0.7307335,855 -40996,CCNC(=S)SCCOc1ccc(C)cc1,0,0.24364875,11551 -40998,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.32063264,8037 -41006,CC(C)C(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.26538235,10399 -41009,CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.5661318,2536 -41013,COc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1,0,0.17246144,16210 -41044,O=C1NC(=Nc2ccccc2)SC1Cc1cccc(Cl)c1Cl,0,0.700255,1101 -41077,O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.38829425,5875 -41088,CCCC1=NN(C(=O)Cc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.19611831,14487 -41126,CC(=O)c1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.1832096,15446 -41128,O=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1ccco1)Nc1ccc(F)cc1,0,0.17157121,16274 -41172,CCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.30822927,8548 -41185,O=C1NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,0,0.28677446,9421 -41193,O=C(CSC(=S)N1CCOCC1)c1ccccc1,0,0.19599,14493 -41216,Cc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.099449985,21395 -41226,Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.7336988,837 -41287,COc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1,0,0.5995239,2160 -41296,CS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.23984654,11746 -41305,COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1O,0,0.59219074,2231 -41309,O=C(Cc1ccc(Cl)cc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21444272,13273 -41316,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccnc2)cc1,0,0.07895263,22387 -41321,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCc2ccccc21,0,0.5350291,2977 -41323,COc1ccc(Cl)cc1N(CC(=O)NCC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.31127155,8419 -41329,Brc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.5174302,3218 -41336,COc1ccc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc1,0,0.15073016,17780 -41350,COc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1,0,0.79811007,468 -41358,CCC(CC)NC1CCCCC1OC,0,0.15051572,17793 -41389,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1,0,0.47404456,3990 -41393,Cc1cc(NC(=O)CSCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1,0,0.28281978,9595 -41424,COc1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1,0,0.3256967,7857 -41441,CCOC(=O)C1=C(C)NC(=O)C1CC(=O)O,0,0.13838197,18692 -41450,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.3055217,8654 -41473,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.28317276,9579 -41474,CC1=C(C(=O)OC(C)C)C(c2cccs2)C(C(=O)OC(C)C)=C(C)N1,0,0.28510976,9495 -41478,CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccc(C)cc4C)C(=O)C3C1(C)C1C(=O)N(c3ccc(C)cc3C)C(=O)C21,0,0.36135185,6651 -41493,O=C(O)c1c2c(nc3ccccc13)CCCCC2,0,0.22351967,12731 -41499,CCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1,0,0.6405408,1675 -41500,Cc1ccccc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,1,0.33096108,7663 -41503,Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.603435,2105 -41513,Cc1ccccc1OCC(=O)N/N=C1\SCC(=O)N1Cc1ccccc1,0,0.20874566,13677 -41533,O=C(CSc1ccccn1)Nc1nc2ccccc2s1,0,0.3396178,7350 -41543,NC1=NC(=O)C(Cc2cccc(Cl)c2)S1,0,0.328163,7750 -41551,Cc1cc(C)c(C)c(N=Nc2nc3ccccc3n2C)c1C,0,0.6519819,1546 -41558,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.21625845,13170 -41580,CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=S)N1C,0,0.2943599,9115 -41599,CCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/N(C)c1ccccc1)[n+]2CC,0,0.4821355,3834 -41607,CCNC(=S)Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC,0,0.20850392,13692 -41621,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1,0,0.5428006,2869 -41627,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc2c1,0,0.25472596,10956 -41631,O=C(O)CCC(=O)NNC(=O)c1cccc(Br)c1,0,0.11239063,20575 -41640,O=c1oc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-],0,0.380778,6089 -41646,Cc1ccc([N+](=O)[O-])cc1NC1CC(O)C(CO)O1,0,0.3394094,7359 -41659,COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1,0,0.13425747,19021 -41663,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(F)cc2)cc1,0,0.2784051,9792 -41664,Cc1ccc(NC2=CC(=O)CC(c3ccc(Cl)cc3)C2)cc1,0,0.72360885,908 -41674,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1,0,0.13753551,18754 -41685,Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3c2cc1C,0,0.5099928,3349 -41702,Cc1ccccc1C(=O)NN1C(=O)CSC1=S,0,0.2149964,13239 -41725,COc1ccc(C(=O)C[n+]2ccc3c(c2)nc(-c2ccccc2)n3C)cc1,0,0.62017924,1909 -41752,CCC(NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(C)=O)C(=O)O,0,0.105243124,21054 -41782,COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1OC,0,0.15265839,17639 -41793,CC(c1ccccc1C(O)(c1ccccc1)c1ccccc1)N(C)C,0,0.5829142,2331 -41808,O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1O,0,0.18535487,15289 -41834,Cc1ccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)cc1,1,0.79657304,487 -41842,O=C1/C(=C\c2cc3c(cc2Cl)OCO3)N2CCC1CC2,0,0.6044943,2096 -41851,COc1ccc(C(=O)c2cc(C(C)=O)c(Nc3ccccc3)s2)cc1,0,0.736425,817 -41870,COc1cccc(OC)c1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.48193032,3838 -41877,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)[nH]1,0,0.15249966,17653 -41881,O=C(NCCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.20930246,13631 -41900,COc1ccc(C(=O)NNC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1,0,0.27581218,9894 -41945,CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.31042352,8455 -41953,O=C(O)c1cccc(Oc2ccccc2[N+](=O)[O-])c1,0,0.27182987,10114 -41981,CC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1,0,0.72988117,866 -41982,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.15184131,17703 -41985,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.14730707,18047 -41994,CC(C)C1NC(=S)N(C2CCCCC2)C1=O,0,0.20027995,14207 -42017,COc1ccc2oc(=O)c(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)cc2c1,0,0.8097481,418 -42022,CCOc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.25425076,10988 -42065,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccn2)cc1,0,0.39757738,5649 -42068,Cc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.4600971,4238 -42079,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C)cc2)cc(OC)c1OC,0,0.5590382,2640 -42087,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1,0,0.16769084,16556 -42088,Cc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)cc1,0,0.4591029,4257 -42095,COc1ccc(/C=C/C(=O)NCc2cccnc2)cc1,0,0.14321576,18336 -42099,Cc1ccc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C,1,0.6318437,1780 -42102,Cc1cc(C)c(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c(C)c1,0,0.70926136,1028 -42119,CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.09406488,21676 -42122,O=C(O)c1ccc(N=NN2CCOCC2)cc1,0,0.07375013,22626 -42140,Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1,0,0.27533093,9932 -42146,CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1,0,0.23538645,11985 -42158,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)cc1,0,0.1829154,15470 -42191,N#CC(C#N)=Cc1ccc(-c2ccccc2F)o1,0,0.6673401,1385 -42192,C=CCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S,0,0.13865566,18667 -42211,Cc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,0,0.28999773,9280 -42214,CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12,1,0.48220134,3832 -42217,Cn1cc(Br)c(C(=O)NNC(=O)c2ccc(Cl)cc2)n1,0,0.13796836,18719 -42250,CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C,0,0.4860045,3763 -42254,N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1,0,0.4979108,3542 -42259,Cc1ccc(C(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.36279422,6608 -42270,CCC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1,0,0.23397426,12066 -42280,C=CCc1cccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc12,0,0.6118085,2006 -42299,Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1,0,0.855721,223 -42308,COc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)cc3)nc(C)c2[N+](=O)[O-])cc1,0,0.8008348,453 -42318,COc1ccc(CCN2C(=O)CS/C2=N/NC(=O)c2ccccc2F)cc1OC,0,0.17173877,16257 -42336,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.28939402,9318 -42341,NNC(=O)CNC(=O)c1ccc(F)cc1,0,0.08147129,22275 -42369,c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.8281703,336 -42373,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC)c(OC)c2)CC1,0,0.5963467,2192 -42375,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.3091096,8512 -42385,COc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.2856506,9470 -42387,COc1ccccc1NC(=O)C(=O)NCc1ccncc1,0,0.16150077,17032 -42400,C=CCNC(=O)/C(=C/c1ccccc1OCC)NC(=O)c1ccccc1,0,0.30598298,8639 -42403,CC(C)C(=O)NNC(=O)c1ccccn1,0,0.11593061,20358 -42420,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1,0,0.8959309,104 -42456,CN(C)CCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.2544098,10975 -42462,COc1cc2c(cc1OC)C(C(=O)NCCC(C)C)C1CCCCN1C2=O,0,0.19570912,14518 -42479,Cc1nn(CCCC(=O)NCc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.14277999,18368 -42489,CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C,0,0.3686177,6433 -42505,Cc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.7528944,721 -42508,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(C)cc2)S1,0,0.2350862,11997 -42533,COc1ccc(CCN2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1OC,0,0.18503124,15316 -42544,COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C,0,0.61639357,1958 -42556,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.15927747,17184 -42561,Cc1nc2ccccc2nc(C)c1=NOCc1ccc(C#N)cc1,0,0.69721645,1126 -42596,CC(C)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.2750189,9952 -42602,CCCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O,1,0.34972712,7012 -42613,CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1,0,0.633717,1756 -42631,CCCCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1,0,0.25546315,10916 -42635,O=C(Nc1cccs1)Nc1c(F)cc(F)cc1Br,0,0.3277614,7766 -42647,CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.7094438,1023 -42705,O=C(Nc1cccs1)Nc1ccc(F)cc1F,0,0.22286412,12770 -42714,O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.60683864,2063 -42739,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl,0,0.866223,179 -42743,CCCCC(=O)/C=C/n1c(=S)oc2ccccc21,1,0.57920575,2381 -42744,CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1,1,0.11910385,20152 -42752,CCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC,0,0.18227851,15523 -42780,CCOC(=O)N/N=C\c1ccc(C)s1,0,0.3454961,7150 -42800,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1,1,0.8575799,216 -42811,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1,0,0.4046981,5444 -42815,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)c1ccncc1,1,0.5752884,2428 -42843,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(Cl)cccc1Cl,0,0.24718417,11342 -42856,COc1ccccc1/C=C1/C(=O)N(c2cc(C)cc(C)c2)C(c2cccc([N+](=O)[O-])c2)S1(=O)=O,0,0.34563932,7147 -42860,Cc1cccnc1NC(=O)c1cc2c(=O)oc3ccccc3c2s1,0,0.73024035,861 -42869,Cc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.120119065,20074 -42880,COC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1,0,0.23639183,11921 -42894,CC(C)OCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.4032186,5494 -42909,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\C=C/c1ccco1,0,0.3928201,5763 -42923,CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)cc2)CC1,0,0.074701115,22578 -42928,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.3093113,8505 -42931,CCCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.3641987,6574 -42932,C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OC,0,0.24774301,11308 -42939,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1,0,0.22938778,12378 -42952,COP(=O)(OC)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.21808451,13055 -42954,C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1,0,0.5060021,3413 -42968,Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccccc2)cc1,1,0.46551508,4139 -42980,COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C,0,0.47500944,3974 -42987,CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1,0,0.5987056,2165 -43004,COc1cccc(C2SCC(=O)N2c2ccc(Br)cc2)c1OC,0,0.49288258,3627 -43006,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccccc1,0,0.17248687,16207 -43017,COc1ccc(-n2nc([N+](=O)[O-])c(=NCc3cccnc3)n2O)cc1,0,0.2952402,9072 -43048,COC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1,0,0.36661696,6492 -43085,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1,0,0.16714872,16600 -43101,Cc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1,0,0.51512814,3264 -43103,CC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.3559633,6816 -43118,COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1,0,0.43861866,4689 -43124,C/C(CC(=O)Nc1cc(C)cc(C)c1)=N\NC(=O)c1ccccn1,0,0.18765648,15096 -43142,Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)nn1C,0,0.3728947,6298 -43146,CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O,1,0.58554316,2303 -43151,CCn1c2ccc(F)cc2c2nnc(NN)nc21,0,0.41472855,5211 -43155,COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c(OC)c1,1,0.90875655,78 -43168,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.10808408,20858 -43169,Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2)nn1C,0,0.208674,13681 -43171,Cc1cc(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.23167007,12216 -43177,Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1,0,0.2545473,10967 -43180,CCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.23492184,12005 -43198,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccccc1F,0,0.6934883,1162 -43244,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(OC)c(OC)c3)n2O)cc1,0,0.35050923,6989 -43250,COCc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)c1C#N,0,0.801259,451 -43263,C=CCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)SC1=S,0,0.6332796,1762 -43274,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1Cl,0,0.24161609,11660 -43286,COc1ccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(OC)c1OC,0,0.7281581,879 -43301,CCOC(=O)C(=O)c1cn(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12,0,0.1664679,16650 -43314,COc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.37152895,6345 -43318,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)c1cccc(F)c1,0,0.33071876,7674 -43320,COc1cc(/C=N/NC(=O)c2ccccn2)cc2c1OCO2,0,0.37193346,6330 -43336,Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1,0,0.21066721,13532 -43339,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.61819965,1940 -43389,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O,0,0.35061184,6981 -43430,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(C)c2)CC1,0,0.079493135,22367 -43433,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.37072387,6368 -43436,CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21,1,0.8180414,384 -43448,COC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,0,0.6365572,1723 -43461,COCCN(C(=S)Nc1cccc(OC)c1)C1CCN(C(C)C)CC1,0,0.1953755,14543 -43465,COc1ccc(-n2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)cc1,0,0.575346,2427 -43478,O=C(CCSCc1ccc(Cl)cc1)NC1CCCC1,0,0.16325888,16895 -43483,O=C(CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.23314081,12123 -43540,CC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.10028138,21349 -43546,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1cccc(OC)c1,0,0.22256367,12788 -43564,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1,0,0.33174768,7630 -43572,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccs1,0,0.12701893,19567 -43585,CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.2210429,12887 -43595,O=C(N/N=C/c1ccco1)c1cc(Br)ccc1OCc1ccccc1,0,0.5219523,3137 -43608,Cc1ccccc1N1C(=O)CN(Cc2sccc2C)C1=S,0,0.35093,6971 -43627,CCOC(=O)c1cn(CC)c2cc(Cl)c([N+](=O)[O-])cc2c1=O,0,0.3319045,7625 -43628,COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccn1,0,0.3631539,6598 -43654,CCOc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.17762142,15841 -43657,CC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccccc2F)CC1,0,0.11485212,20433 -43673,CCN(Cc1ccccc1)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.23525654,11991 -43678,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.27702856,9853 -43681,COC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.24559806,11436 -43685,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2C)cc1,0,0.29789805,8959 -43698,C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2ccccc2OC)C1,0,0.18568261,15268 -43702,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)cc1OC,0,0.6148813,1973 -43714,C=CCOc1ccc(C=Nc2ccc(C)c(Cl)c2)c(O)c1,0,0.7922742,511 -43723,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccccc1Cl,0,0.24389374,11530 -43728,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)cc2)c1C,0,0.6667078,1394 -43777,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1ccc(OC)cc1OC,0,0.34004685,7333 -43778,COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])c(OC)c1,0,0.21289094,13379 -43786,COc1c(/C=N/NC(N)=S)c(C)nn1-c1ccccc1,0,0.34798676,7066 -43818,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccccc1Cl,0,0.14224853,18402 -43838,Cc1nc(Cl)c(C(=O)NCCC(C)C)c(C)c1[N+](=O)[O-],0,0.2898666,9290 -43868,Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.44162264,4621 -43873,Cc1ccccc1C(=O)OC1OC(=O)C(Cl)=C1N1CCOCC1,0,0.2153479,13218 -43929,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1,0,0.3477536,7073 -43935,COc1cc(/C=N\Nc2cc(=O)n(C)c(=O)n2C)ccc1O,0,0.3158206,8237 -43942,COc1ccc2[nH]c(O)c(N=NC(=N)N)c2c1,0,0.22265776,12780 -43964,CC(C)OCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.6287327,1816 -43993,COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc1,0,0.578922,2386 -44011,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(C)c2)CC1,0,0.04184217,23351 -44015,CCOc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1,0,0.13545647,18921 -44016,COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl,0,0.1321225,19187 -44017,COc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1,0,0.12435278,19762 -44032,CCOC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12,0,0.693176,1166 -44060,COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O,0,0.8124773,404 -44063,FC(F)Sc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCC3)cc1,0,0.7015264,1092 -44075,O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2805466,9687 -44077,O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21,1,0.7844865,542 -44084,COc1cc2c(cc1OC)C(C1C(=O)CCCC1=O)N(C(=O)CCl)CC2,0,0.4966657,3566 -44087,COCc1cc(=O)[nH]c(=S)[nH]1,0,0.21047616,13555 -44094,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.07057858,22728 -44102,N=C(N)SCc1nc2ccccn2c1Br,0,0.16579816,16699 -44107,COc1cc(C=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.4466547,4522 -44119,Cc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.19141078,14832 -44122,CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.31201687,8389 -44145,C=CCn1cc([N+](=O)[O-])nc1C,0,0.1901015,14935 -44195,CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.6735894,1328 -44239,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1,0,0.09151593,21808 -44258,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.20414896,13967 -44259,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1,0,0.35056457,6985 -44294,O=C(C1=NNCC1c1ccccc1)C1CO1,1,0.17083402,16334 -44327,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.679184,1279 -44340,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1cccc(Br)c1,0,0.10541231,21043 -44367,COc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)O)c1OC,0,0.32384017,7917 -44382,CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1,0,0.3268714,7802 -44387,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.39767894,5647 -44411,Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1,0,0.2945189,9104 -44414,CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCC2,0,0.6190262,1928 -44462,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1ccc(Cl)cc1Cl,0,0.31589276,8235 -44498,C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccccc1,0,0.1460138,18135 -44511,N#CC(c1ccccc1)N(Cc1ccccc1)C(=O)CCCl,0,0.51832813,3199 -44525,Cc1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1,0,0.8556767,224 -44537,CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1O,0,0.41663828,5161 -44540,O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl,0,0.49401677,3602 -44549,O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1Oc1ccc(Cl)cc1,0,0.71800995,958 -44554,N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N,0,0.8859368,126 -44555,Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.61025286,2026 -44580,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1,0,0.81203294,408 -44587,CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.24151486,11665 -44588,CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.2443298,11500 -44600,Cc1ccccc1/C=N/NC(=O)Cn1nnc(N)n1,0,0.12346777,19836 -44601,Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)COc3cccc4cccnc34)c2C)c1,0,0.8678757,172 -44603,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1[N+](=O)[O-],0,0.35142648,6952 -44622,CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccc(C)c(C)c1)C(F)(F)F,0,0.639229,1687 -44626,CCc1nc(Cl)c(C#N)c2c1CCCC2,0,0.48951265,3684 -44655,Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1,0,0.5141173,3283 -44662,CN(C)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1,0,0.6293126,1805 -44687,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C,0,0.9129884,72 -44688,CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)csc1C,0,0.60258156,2114 -44701,CCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-],0,0.25140327,11148 -44732,Cc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C,0,0.71465594,988 -44806,O=C(O)CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O,0,0.18136856,15592 -44864,O=C1N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.37441367,6258 -44877,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC,0,0.6049798,2088 -44888,Cc1ccsc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.5211916,3156 -44891,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccncc1,0,0.19582438,14509 -44902,Oc1ccccc1N=Cc1sc2ccccc2c1Cl,0,0.7971673,483 -44927,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\C(Cl)=C\c3ccccc3)CC2)cc1,0,0.22396411,12713 -44942,CN(C)[C@@H]1CCC[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1,0,0.24262366,11613 -44946,Cc1ccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1,0,0.41769582,5147 -44988,CC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.6434153,1639 -44992,COc1ccccc1NC(=S)N1CCc2cc(OC)c(OC)cc2C1,0,0.46451935,4163 -45006,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.17417908,16078 -45009,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO,0,0.13172282,19220 -45020,CCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C,0,0.4198467,5106 -45025,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(Br)cc1,0,0.6887795,1205 -45039,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1,0,0.22334485,12740 -45044,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)cc1,0,0.4595161,4251 -45046,O=C1N(c2ccc(Cl)cc2)C(c2ccccc2)N2CCCN12,0,0.3987567,5622 -45061,O=C(Nc1cccc2nsnc12)c1cccnc1Cl,0,0.32312462,7946 -45066,C/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.41113117,5287 -45076,COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1,0,0.23490494,12008 -45081,O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1,1,0.6292008,1806 -45089,CCCCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,1,0.75444734,710 -45093,Cc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1,0,0.43085995,4865 -45117,CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.4549529,4336 -45123,CC(C)NC(=O)C1(c2ccccc2)CC1(Cl)Cl,0,0.27081847,10166 -45157,CCc1c(C)sc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N,0,0.33581,7482 -45172,O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.21609056,13177 -45177,Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1Cl,0,0.6636557,1420 -45199,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1,0,0.33859888,7386 -45224,COc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.625309,1848 -45228,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,0,0.34988046,7003 -45233,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/N1CCOCC1,0,0.27788416,9814 -45234,CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1,0,0.61205477,2001 -45237,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccc(OC)cc2)cc1,1,0.7852643,540 -45256,CCN1C(=O)/C(=C2/C(=O)N3c4c(cc(OC(C)=O)cc42)C(C)=CC3(C)C)SC1=S,0,0.4732782,4003 -45302,N#Cc1ccc(C(=O)N/N=C/c2cn(CC(=O)O)c3ccccc23)c(F)c1,0,0.35300145,6907 -45318,Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C,0,0.34039515,7323 -45324,CCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1,0,0.3436992,7211 -45326,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.83506906,303 -45332,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.3267451,7806 -45358,FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.35378802,6884 -45375,COc1ccc(CC2(C)OC(c3ccccc3)=NN2C(C)=O)cc1,0,0.32222494,7976 -45381,CN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.34066248,7317 -45430,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1,0,0.6774749,1297 -45433,O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1,0,0.6665265,1398 -45441,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccnc1,0,0.16422532,16813 -45466,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)o1,0,0.8415742,276 -45469,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccco1,0,0.09316336,21720 -45479,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccs1,0,0.3521564,6934 -45482,CCOC(=O)c1cnc2cc(C)ccn2c1=O,0,0.18880846,15015 -45497,Cc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.22131452,12872 -45528,CCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.20969085,13600 -45542,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccccc2)cc1,1,0.542974,2866 -45544,C/C(=N/NC(=O)c1cccs1)c1ccco1,0,0.24429382,11505 -45549,CCCCn1c(=O)nc2n(-c3ccc(C)cc3)c3ccccc3cc-2c1=O,0,0.5225196,3126 -45561,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1,0,0.8370715,296 -45564,N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1,1,0.42647952,4962 -45572,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.09495809,21623 -45575,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1,0,0.45671228,4299 -45577,O=C(NCc1ccncc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.08529908,22126 -45591,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccs2)n1,0,0.32593217,7846 -45597,CCCCNc1ccc2nsnc2c1[N+](=O)[O-],0,0.23464741,12024 -45606,CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N2CCOCC2)cc1,0,0.6339713,1749 -45619,CC(=O)Nc1sc(N/N=C\c2cccc(Cl)c2)nc1-c1cccs1,0,0.7650548,655 -45621,COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=O)CC2)cc1,0,0.58081436,2358 -45630,Cc1ccc(N2C(=O)C(NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.13792284,18721 -45634,CC(/C=N/NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)=C\c1ccccc1,1,0.8292635,330 -45635,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1,1,0.90226144,85 -45636,O=C1c2ccccc2C(=O)N1CCCc1c[nH]c2ccc(Cl)cc12,0,0.5212963,3152 -45645,CCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21,0,0.63831365,1704 -45646,COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1,0,0.3767883,6199 -45661,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1,0,0.21949428,12977 -45686,COc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)cc1,0,0.9250711,54 -45687,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.15190779,17696 -45689,Cn1c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc(=O)n(C)c1=O,0,0.2333282,12108 -45711,C=C(C)CNC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.09699728,21519 -45753,COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1,1,0.8233843,360 -45755,CCn1c(O)c(/C=N/N2CCOCC2)c(=O)n(CC)c1=S,0,0.19690003,14433 -45765,O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3c(c2)OCCO3)c1,0,0.55920565,2635 -45767,O=C(O)/C=C\C(=O)NC1CCCCC1,0,0.21801227,13060 -45771,CCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2c(C)cccn2c1=O,0,0.65763986,1484 -45774,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)c1,1,0.46555632,4138 -45788,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1,0,0.1557576,17422 -45805,Cc1ccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)cc1,0,0.6179283,1947 -45821,COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1OC,0,0.537857,2938 -45854,O=C(Cc1ccccc1)NNC(=O)c1cnccn1,0,0.09639606,21547 -45858,O=C(/C=C/c1ccccc1)Nc1ccc(CN2CCOCC2)cc1,0,0.49727437,3557 -45867,O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1,0,0.4799778,3881 -45927,CN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C,0,0.4008948,5569 -45949,COc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1,0,0.6282909,1824 -45951,CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1,0,0.6165824,1955 -45978,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1,0,0.48290753,3814 -46010,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12,1,0.6351463,1737 -46015,CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2cc(C(=O)OCC)c1=O,0,0.4244229,5002 -46030,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.13575046,18904 -46051,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.3111142,8426 -46074,CCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.2591553,10715 -46089,Cc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1,0,0.46415797,4169 -46100,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.18408869,15384 -46113,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.13390751,19054 -46129,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.7815208,560 -46138,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1C,0,0.38663393,5914 -46149,COCCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.20263498,14063 -46157,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1,0,0.6048607,2090 -46158,CCCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.39633554,5681 -46164,CN(C)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.31162235,8406 -46173,COCCn1c(=NC(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21,0,0.7384157,802 -46222,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.5019586,3477 -46231,COc1ccc(-c2cn(-c3ccc(Br)cc3)c3[n+]2CCS3)cc1,0,0.5654516,2545 -46233,CCC(C)OC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.25395077,11011 -46243,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.42339396,5022 -46245,O=S(=O)(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1,0,0.2898144,9295 -46248,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)cc1,0,0.2872533,9396 -46267,COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc(C)cs4)nn23)cc1,0,0.22553943,12594 -46275,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccc(Cl)c1,0,0.47978637,3886 -46286,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)c1,0,0.07848815,22411 -46313,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)c1OC,0,0.7721695,600 -46324,CCn1c(SCc2ccccc2Cl)nc2nc3c(cc2c1=O)CCCC3,1,0.6720435,1340 -46339,COc1ccc(N2CC(NC(=O)NCC(C)C)CC2=O)cc1,0,0.11745042,20257 -46344,CC(=O)Nc1nnc(-c2ccccn2)o1,0,0.10817106,20852 -46375,C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.21177034,13463 -46378,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1,0,0.31778154,8162 -46381,CCCC(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.118848145,20172 -46400,Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.31681752,8199 -46409,Fc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1F,0,0.41610196,5180 -46411,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.5760315,2419 -46427,COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)c1,0,0.4862236,3758 -46452,CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-],0,0.6209616,1904 -46458,CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1,0,0.6915044,1184 -46480,CC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,0,0.2393894,11772 -46482,COc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1,0,0.09752077,21495 -46488,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1ccccc1,0,0.32608917,7837 -46499,Cc1ccc(NC(=O)CSC2=NCCN2)cc1,1,0.22233681,12800 -46518,COc1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1,0,0.16380015,16847 -46519,Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1C,0,0.46058252,4232 -46536,COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1OC,0,0.7587153,684 -46545,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1,0,0.22487849,12651 -46547,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.20934933,13622 -46548,O=C(NCC1CCCO1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.15287735,17630 -46563,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1Nc1ccccc1,0,0.7593668,682 -46564,COc1cc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC,0,0.82602113,347 -46568,COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC,0,0.82151043,366 -46613,Cc1[nH+]csc1CCOC(=O)c1ccc([N+](=O)[O-])cc1,0,0.3465246,7116 -46616,Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c(C)c1,1,0.84890103,245 -46617,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)o1,0,0.20801196,13732 -46619,COc1ccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1,0,0.59578276,2198 -46625,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cccc(C)c3)c2c1,0,0.67707807,1300 -46635,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2,0,0.56227154,2598 -46638,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1,0,0.4971825,3559 -46679,NNc1nc2ccc(Cl)cc2s1,1,0.4942899,3595 -46702,Cc1cc(C)cc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,0,0.36595654,6520 -46721,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.086418636,22071 -46722,CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.25539398,10925 -46757,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1,0,0.60710984,2060 -46767,CCOc1ccc(NC(=O)Nc2cc(-c3ccccc3)sc2C(=O)OC)cc1,0,0.62340784,1872 -46788,Cc1ccc2nc(N3CC(=O)Nc4ccccc43)nc(-c3ccccc3)c2c1,1,0.7759127,583 -46794,Cc1ccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.19648603,14462 -46806,O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1Cl,0,0.5901357,2260 -46815,Cc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1,0,0.3639626,6580 -46827,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1,0,0.30504984,8677 -46851,CCc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.36958337,6404 -46875,O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.35029492,6994 -46876,O=c1c2ccccc2n2c(-c3cccc(F)c3)nnc2n1Cc1ccccc1,0,0.66729116,1386 -46893,COc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12,0,0.7999464,457 -46919,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.13185285,19210 -46962,O=C(c1cc2ccccc2oc1=O)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.29847786,8935 -46968,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1,0,0.22885428,12406 -46986,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.18511109,15312 -46989,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.17149125,16283 -47009,CC(=O)NC1C(OCc2ccccc2)OC(CO)C(OC(C)=O)C1OC(C)=O,0,0.13596669,18884 -47020,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccc2)CC1,0,0.6876216,1214 -47033,O=C(NCCC1=CCCCC1)C(=O)c1c[nH]c2ccccc12,0,0.28455034,9518 -47035,NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2,0,0.39329186,5749 -47048,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1327936,19140 -47058,O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccccc1,0,0.4067987,5404 -47063,Cc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.37534493,6230 -47086,O=S1(=O)CC2N=C(N(Cc3ccc(F)cc3Cl)c3ccccc3F)SC2C1,0,0.3210664,8022 -47096,O=C(Nc1ccccc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.21958813,12971 -47100,COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc1OC,0,0.52777797,3063 -47104,Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.38689932,5907 -47109,CCOc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12,1,0.9213523,59 -47132,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)CC1,0,0.15030576,17816 -47135,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1[N+](=O)[O-],0,0.45047194,4435 -47149,Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.29437262,9114 -47153,Cc1nc(C)c(CCNC(=O)c2ccccc2)s1,0,0.155199,17474 -47161,c1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.31423646,8293 -47167,Cc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12,1,0.8180611,383 -47178,Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1,0,0.8307395,323 -47201,Fc1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.27625346,9882 -47208,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.15612713,17402 -47210,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1Cl,0,0.7681452,628 -47220,CC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2985662,8928 -47235,C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)c1ccc2c(c1)OCCO2,0,0.4106162,5299 -47240,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1,0,0.20616175,13843 -47245,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(C)cc1)N(C)C,0,0.24794464,11300 -47318,COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1,0,0.15807782,17257 -47334,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12,0,0.45703343,4294 -47354,c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1,0,0.76449126,659 -47373,COc1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1OC,0,0.22330838,12743 -47375,CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2Oc2ccccc2)cc1,0,0.41141042,5282 -47393,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.2868678,9414 -47424,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12,0,0.38346782,6004 -47435,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1,0,0.22554295,12593 -47436,COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2,0,0.43558493,4756 -47452,CC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O,0,0.18391955,15400 -47456,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.23113163,12256 -47463,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.14251219,18384 -47476,Cc1ccc(-n2nc(-c3ccccc3)cc2Nc2ccccc2N)cc1,0,0.6710106,1344 -47491,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(F)cc1,0,0.22004442,12946 -47520,CCc1cccc(CC)c1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1,0,0.20930257,13630 -47528,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.10538558,21044 -47531,CC(NC(=O)COC(=O)Cc1ccsc1)c1ccccc1,0,0.077745534,22439 -47542,CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1,1,0.92717856,48 -47566,CCNC(=S)N/N=C(\C)c1cc2ccccc2o1,0,0.2232174,12747 -47573,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc(OC(F)F)c1,0,0.6956925,1144 -47606,O=C(COC(=O)/C=C/c1ccccc1)NCCC1=CCCCC1,0,0.17306969,16159 -47617,CCOc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.37449566,6255 -47641,COCC(C)NCC(=O)NC(C)CCc1ccccc1,0,0.18073146,15637 -47664,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)c1ccccc1,0,0.2302383,12324 -47677,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21,0,0.38628042,5923 -47684,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.28049323,9692 -47692,CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)C(C)C,0,0.3715882,6340 -47724,Cc1ccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c([N+](=O)[O-])c1,0,0.39896932,5616 -47743,Cc1ccc(-c2cc(N)on2)cc1,0,0.26130918,10609 -47744,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cc(OC)ccc1OC,0,0.808978,422 -47753,Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1,1,0.89913255,94 -47755,CC1Cc2ccccc2N1C(=O)CO/N=C/c1ccccc1OC(F)F,0,0.44194317,4610 -47757,COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1,0,0.36081436,6661 -47761,COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1,0,0.3211855,8017 -47783,CCC(c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1C1CCCCC1)N(C)C,0,0.37567198,6224 -47793,COc1ccccc1/C=N/Nc1nncc2ccccc12,0,0.5285125,3056 -47813,CCc1ccc(CN(C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.21526393,13225 -47814,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(F)cc1,0,0.267925,10279 -47818,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.27569434,9903 -47820,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1F,0,0.110633545,20686 -47826,CCOc1ccccc1NC(=O)COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.4590899,4258 -47842,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O,0,0.16164984,17018 -47874,CC(C)(C)OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.53056216,3028 -47885,N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O,0,0.36065063,6665 -47900,CCc1sc(C(=O)Nc2ccc(F)cc2C)cc1C,0,0.60608697,2072 -47901,Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12,1,0.6714056,1342 -47921,COc1ccc(OC)c(NC(=O)COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c1,0,0.44436815,4558 -47928,CC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5201178,3168 -47936,Cc1c(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cccc1[N+](=O)[O-],0,0.66874516,1370 -47956,COc1ccc(OCCCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1,0,0.2347666,12015 -47963,CCCCn1c(N)c(C(=S)NC(=O)CC(C)(C)C)c(=O)n(C)c1=O,1,0.25286075,11080 -47972,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.2848382,9506 -47977,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3ccc(CSc4nncn4C)cc3)c2c1,0,0.5164377,3238 -47979,CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.59565175,2201 -47994,CCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O,0,0.13615488,18869 -48008,Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1,0,0.18111815,15609 -48031,CC(C)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl,0,0.43144834,4853 -48040,Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.20365444,13990 -48071,CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1,0,0.24455266,11495 -48108,Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1,0,0.2075569,13763 -48111,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.17070101,16345 -48117,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.33686703,7438 -48120,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.47182697,4030 -48126,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.36306852,6602 -48146,CC(=O)NC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.22209932,12825 -48173,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(Cl)cc1,0,0.20993051,13588 -48179,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)Cn2cnc3ccccc32)ccc1C,0,0.06508716,22905 -48182,CCc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1,0,0.37943923,6124 -48212,COc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.46123305,4218 -48213,CCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.3817929,6048 -48248,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.15346487,17590 -48255,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1C,0,0.28631973,9439 -48267,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1,0,0.3905735,5820 -48289,O=C(NNC(=S)Nc1ccccc1Cl)C1CC1,0,0.15832923,17240 -48290,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C#N)cc1,0,0.27009246,10196 -48318,CCc1nc2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2nc1CC,0,0.39134258,5793 -48325,COCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC,0,0.73383945,834 -48340,Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1,0,0.41185734,5270 -48343,Cc1cc(C)cc(NC(=O)C(OC(=O)c2sccc2C)c2ccccc2)c1,0,0.48837805,3708 -48353,COc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1,0,0.39129227,5795 -48368,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.33244383,7603 -48373,Fc1ccc(NC(=S)NC2CCCCC2)c(F)c1F,0,0.30096418,8839 -48387,CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1,0,0.6629442,1426 -48449,NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O,0,0.73228747,844 -48494,CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)c(C#N)c(=O)n(C)c2O)cc1,0,0.4000922,5587 -48502,NNC(=O)c1ccc(O)cc1O,0,0.2559116,10898 -48516,CC(C)(CO)NCc1cccc(OCc2ccc(Cl)cc2)c1,0,0.58047885,2365 -48517,CC(O)C(=O)N/N=C/c1cccc2ccccc12,0,0.30142117,8821 -48519,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)OC(C)(C)C,0,0.1608647,17082 -48522,CCOC(=O)C1=C(N)OC(C)=C(C#N)C1c1ccco1,0,0.3261054,7835 -48529,O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.26327154,10512 -48532,COc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2NC(=O)c2ccco2)C(C)C)cc1,0,0.12935199,19416 -48534,C/C(=N/NC(=O)c1ccc2nc[nH]c2c1)c1cccs1,0,0.2813756,9657 -48535,COc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3O)cc(=O)o2)cc1OC,0,0.53621995,2959 -48573,CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.20420069,13961 -48582,COC(=O)c1cc2occc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.45742324,4289 -48625,Cc1cc(C)c(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.24579273,11427 -48632,Cc1ccccc1Nc1cc(C)c2c(O)cccc2n1,0,0.5854001,2304 -48640,CCOc1cc(/C=C2\SC(=O)N=C2N)ccc1O,0,0.64477277,1621 -48642,NS(=O)(=O)c1ccc(CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1,1,0.6465621,1599 -48678,CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1,0,0.22737432,12486 -48701,CC(=O)Nc1cccc(S(C)(=O)=O)c1,0,0.15080935,17773 -48702,CCCOc1ccc(N2C(=O)CC(SC(=NCC)NCC)C2=O)cc1,0,0.17285208,16174 -48705,CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.17354652,16122 -48715,O=Nc1c(O)[nH]c2c(F)cccc12,0,0.4823329,3827 -48720,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(Cl)c2C)cc1,1,0.3638079,6581 -48724,CCOC(=O)NC(=O)C(=CNc1cccc(OC)c1)C(=O)NC(=O)OCC,0,0.42661312,4958 -48741,CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C,0,0.4296753,4895 -48756,CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1,0,0.2102766,13566 -48759,CCc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.31973907,8079 -48768,Cc1ccc(CN2CCSCC2)c(C)c1,0,0.26008254,10673 -48775,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.21166247,13470 -48801,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,0,0.20922486,13638 -48832,C/C(=N/NC(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1,0,0.28084284,9677 -48839,N#Cc1cnc2ncnn2c1-c1ccccc1,0,0.29589865,9045 -48840,c1cncc(-c2ccnc3ncnn23)c1,0,0.08731875,22025 -48859,CCC(=O)Nc1ccc2ccccc2c1,0,0.2795011,9741 -48907,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.5962331,2194 -48917,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1,0,0.23854151,11812 -48919,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.5724487,2468 -48931,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCCC1,0,0.86138064,196 -48933,CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.19453473,14607 -48974,CCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.07856,22408 -49006,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.19029787,14921 -49026,Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1,0,0.54984623,2764 -49052,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12,0,0.18963179,14968 -49069,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.19355887,14675 -49079,CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2C1=O,0,0.111887015,20605 -49100,O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1/C=C/C=Nc1ccccc1,0,0.68326604,1248 -49106,Cc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12,1,0.76843274,626 -49121,CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.40628195,5415 -49135,Cc1c(NC(=O)C(=O)/C=C(\O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.4145313,5215 -49153,C/C(=N/NC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(O)cc1,0,0.13926816,18626 -49159,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.3868455,5908 -49202,O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1,0,0.5208067,3160 -49235,O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.5236174,3116 -49271,O=C1NC(c2ccccc2)=N/C1=C/c1ccco1,0,0.5779582,2396 -49283,NC(=S)N=Nc1c(O)n(Cc2ccc(Br)cc2)c2ccccc12,1,0.43093684,4862 -49286,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21,0,0.4327502,4819 -49293,O=C(OCc1cc2ccccc2[nH]c1=O)c1cccs1,0,0.24484336,11478 -49318,Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1,0,0.26432237,10447 -49327,Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12,0,0.8327065,317 -49360,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl,0,0.54541075,2833 -49361,N#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1,0,0.12910707,19432 -49378,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.7086676,1034 -49392,OC(COCc1ccco1)CN1CCN(c2ccccc2)CC1,0,0.26676714,10332 -49401,Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccnc3)c2Cl)cc1,0,0.6519549,1547 -49417,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.36281776,6607 -49420,Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1C,1,0.75217545,723 -49431,CC1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O,0,0.3380383,7405 -49441,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1,0,0.5591066,2639 -49486,O=C1/C(=C/c2ccc(C(=O)O)cc2)CCC/C1=C\c1ccc(C(=O)O)cc1,0,0.8869453,125 -49509,Cc1cnc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2n1,0,0.27501112,9953 -49518,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1,1,0.67683923,1302 -49523,CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCCC(=O)O,0,0.10377596,21135 -49538,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(C)nc2)c1O,1,0.48431093,3793 -49562,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.14202765,18417 -49568,O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O,0,0.80357414,442 -49602,COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1COC(C)=O,0,0.3536647,6886 -49606,Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cccs1,0,0.12971307,19387 -49659,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.50732213,3397 -49667,COc1ccc(-c2nnc(NC(=O)CSc3ccccc3)s2)cc1OC,0,0.46235773,4196 -49671,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1,0,0.2103804,13558 -49692,CC1CCCC(C)N1NC(=S)Nc1ccc(OC(F)F)cc1,0,0.25816676,10769 -49694,CCN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,0,0.21388038,13312 -49700,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccccc2Cl)ccc1C,0,0.19986771,14236 -49709,COc1cccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)c1,0,0.8612047,197 -49725,Fc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1,1,0.90283096,83 -49726,Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1,1,0.882626,135 -49741,COc1ccc(/C=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1,0,0.40352747,5487 -49742,NC(=S)N/N=C/c1coc2cc(Cl)ccc2c1=O,0,0.6759668,1306 -49745,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O,0,0.18702713,15155 -49751,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc(OC)c1OC,0,0.5140614,3286 -49761,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccc(C)cc4s3)o2)cc1OC,0,0.44750547,4497 -49800,Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10397135,21123 -49861,COc1ccccc1-c1cc(C(=O)N/N=C\c2cn(C)nc2C)c2ccccc2n1,0,0.8532647,234 -49867,OC(c1ccccc1)c1cccnc1,0,0.21682885,13128 -49872,O=C1NC(c2ccccc2)CCC1(Cl)Cl,0,0.25315446,11058 -49898,Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C,0,0.94782203,20 -49901,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.09747009,21497 -49907,Cn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.67519397,1316 -49935,COc1ccc(/C=C2\SC(=O)N=C2N)cc1OC,0,0.53368485,2989 -49941,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2Cl)c1=O,0,0.74556506,767 -49981,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,0,0.2846925,9513 -49991,Cn1c(-c2ccc3c(c2)OCO3)c(C(=O)O)c(=O)c2ccccc21,0,0.21579027,13197 -50002,CCNCc1cc(Cl)cc(OC)c1OC(C)C,0,0.2858338,9457 -50028,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3cccc(OC)c3)CC2)c([N+](=O)[O-])c1,0,0.45296234,4382 -50030,Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.07701748,22467 -50042,Cc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1,0,0.42190674,5052 -50043,CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1,0,0.2825184,9606 -50051,COc1ccc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.10381524,21134 -50055,Cc1cc(C)cc(NC(=O)c2cc(C)nn2C)c1,0,0.25740537,10816 -50073,CCn1ncc(CNC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.41269374,5251 -50086,CC(=O)Nc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1,0,0.43407354,4787 -50091,Cc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.6445213,1625 -50107,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1[N+](=O)[O-],0,0.43205482,4839 -50117,Cc1ccc(Sc2ccncc2S(N)(=O)=O)cc1,0,0.35350078,6898 -50125,CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1,0,0.32957157,7709 -50141,CCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.20980534,13595 -50145,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,0,0.40216124,5525 -50154,CC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1,0,0.19579679,14511 -50170,CC(C)n1c(=O)c(C=Nc2ccc(Cl)cc2)c(O)n(Cc2ccco2)c1=O,0,0.597222,2180 -50189,Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCSc1ccccc1Cl,0,0.47107497,4046 -50212,CCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.19420072,14623 -50213,CSc1nsc(SCC(=O)Nc2nc3ccc(C)cc3s2)n1,0,0.659208,1470 -50224,COc1cc(NC(=O)COC(=O)CSc2ccccc2F)c(C)cc1[N+](=O)[O-],0,0.14640714,18104 -50237,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc2ccccc12,0,0.27923888,9752 -50240,Cc1c(NC(=O)/C(C#N)=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.5157244,3249 -50256,CCN(CC1COc2ccccc2O1)C(=S)Nc1ccc(F)cc1,0,0.37014186,6386 -50264,CC(NC(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.07608307,22514 -50265,COc1ccc(CCNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.16812956,16525 -50295,CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.8419852,273 -50301,N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(F)cc1,0,0.6756704,1310 -50352,C/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1,0,0.828424,333 -50370,Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)c2ccccc2)cc1,0,0.64278287,1646 -50420,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1OC(F)F,0,0.21759592,13086 -50440,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2ccccn12,0,0.18281819,15479 -50462,COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1,0,0.460608,4230 -50472,O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCCO1,0,0.09964462,21388 -50495,COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1,0,0.19562443,14526 -50513,CCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N,0,0.16008352,17133 -50515,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1,0,0.5120357,3314 -50548,Cc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.074867316,22569 -50554,O=C(/C=C/c1ccco1)N1CCN(c2ccccc2)CC1,0,0.39382952,5735 -50557,CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1,0,0.6890851,1203 -50562,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(O)cc1)c1ccccc1,0,0.40690055,5401 -50570,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1,0,0.6028333,2113 -50593,N/C(=N\OC(=O)CCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.3063725,8624 -50601,COC(C(=O)Nc1ccc(Cl)cc1C)c1ccccc1,0,0.22681579,12517 -50604,Cc1ccccc1CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.37152928,6344 -50626,COc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1,0,0.39947388,5603 -50641,C=C(C)COc1ccc2c(CC)cc(=O)oc2c1C,0,0.13723862,18781 -50649,COc1cc(NC(=S)NC(=O)CC(C)C)ccc1NC(=O)c1cc2ccccc2o1,0,0.5557288,2687 -50656,Cc1ccc(C)c(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1,0,0.44943658,4457 -50669,COc1cc(C=O)ccc1OCCOc1ccccc1[N+](=O)[O-],0,0.57919085,2382 -50673,COc1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.4075552,5385 -50696,Cc1cccc(NN=C2c3ccccc3-c3ccccc32)c1,0,0.8300617,326 -50697,CC(C)Nc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])s1,0,0.5752131,2429 -50718,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccccc1Br,0,0.08524605,22130 -50746,O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(Cl)cc1,0,0.33849913,7389 -50748,COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc3ccccc32)cc1,0,0.60316813,2110 -50760,COC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O,0,0.23078154,12280 -50778,CN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O,0,0.14586015,18145 -50807,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)C(=O)NCC(C)C,0,0.14710717,18061 -50808,CCN(CC)C(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1,0,0.17153904,16276 -50818,O=C(NNC(=O)C1CCCO1)c1ccc(Br)cc1,0,0.115944155,20357 -50839,Clc1cc2cccnc2c2ccccc12,0,0.6562836,1501 -50905,CCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1,0,0.26092502,10632 -50911,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1,0,0.096524134,21539 -50940,Oc1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c(O)c1,1,0.70940286,1025 -50946,Cc1cc(SCC(=O)OCC(=O)NC(C)c2ccccc2)c(C)cc1Br,0,0.15799302,17268 -50947,O=C(/C=C/c1ccc(Cl)cc1)N(c1ccccn1)C1CCCCC1,0,0.5855844,2302 -50965,COc1cccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.4069983,5398 -50985,CCCCNC(=O)N1CCc2ccccc2C1,0,0.15133807,17737 -51004,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.16754031,16572 -51006,Cc1cc(OCC(=O)NC2CCCCC2)ccc1Cl,0,0.19865748,14330 -51009,Cc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1,0,0.22047126,12918 -51026,CC(C)c1nc(C#N)c(N2CCOCC2)o1,0,0.15092185,17766 -51037,Cc1cc(Nc2ccc3c(c2)OCCO3)c2cc(Cl)ccc2n1,0,0.85474336,229 -51044,CC(=O)NCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.1154576,20390 -51045,COc1ccccc1CNC(=O)CCCc1ccccc1,0,0.18899508,15005 -51049,COCCCNC(=O)COc1ccc(Br)cc1Cl,0,0.17205733,16236 -51055,Nc1ncnc2nc(SCCOc3ccc(Cl)cc3)[nH]c12,0,0.6407195,1674 -51068,CCCCN(CC)C(=O)c1ccc(-c2ccccc2)cc1,0,0.31391105,8308 -51077,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.19748205,14393 -51092,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1,0,0.18313783,15452 -51112,COCCCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1,0,0.65817946,1479 -51121,O=C(Nc1ccccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1,0,0.24082248,11699 -51125,Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.28240076,9610 -51129,Cc1nc(NC(=O)c2ccccc2[N+](=O)[O-])sc1C(=O)N(C)C,0,0.36475062,6557 -51132,O=C(NC1CC1)c1cccc(Br)c1,0,0.22792985,12460 -51134,Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.30222008,8787 -51137,C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1,1,0.7171551,966 -51145,CN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.15408795,17543 -51155,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,0,0.2990935,8903 -51156,CCN(CC)C(=O)Oc1ccc(Br)c2ccccc12,0,0.2920746,9201 -51161,COc1ccc(CCNC(=S)Nc2ccc(OC)cc2)cc1,0,0.42087525,5081 -51184,COc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1C,0,0.6797302,1274 -51236,Cc1cc(C)nc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.2100674,13581 -51237,COc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.2522628,11107 -51241,Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1,0,0.340969,7308 -51248,CCOC(=O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.34790814,7068 -51273,CCC(CC)NC(=O)c1cccc([N+](=O)[O-])c1C,0,0.19466494,14595 -51288,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.43951777,4670 -51289,COc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1,0,0.50315106,3451 -51299,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1,0,0.08729653,22027 -51305,CCN=C1SC(C(=O)Nc2cccc(Br)c2)CC(=O)N1CC,0,0.13677518,18819 -51315,COC(=O)COc1cc(OCC(=O)OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.23789532,11850 -51345,COc1ccc(CCNC(=O)Cc2cccs2)cc1,0,0.13400918,19046 -51366,COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1C,0,0.55151695,2736 -51374,CCC(CC)NC(=O)c1ccc(Cl)cc1,0,0.2268085,12519 -51377,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O,0,0.61201954,2003 -51383,CCN(CC)CCn1c(=N)n(CC(O)c2ccco2)c2ccccc21,0,0.443052,4584 -51408,CCOC(=O)C(=O)Nc1cccc(C(=O)OCC)c1,0,0.27314633,10042 -51443,COc1ccc(-c2csc3nc(-c4cccnc4)nc(Cl)c23)cc1OC,1,0.7646534,658 -51459,O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.4079618,5374 -51461,CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.18426298,15373 -51467,Cc1cc(N=Cc2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)no1,0,0.6542628,1520 -51472,CC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1,0,0.23025799,12322 -51476,COc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1,0,0.44328526,4581 -51481,CC(C)OCCCN(Cc1ccncc1)C(=O)Nc1cccc(Cl)c1,0,0.23833336,11823 -51483,C=CCOc1ccc(/C=N/O)cc1Cl,0,0.3623195,6625 -51485,Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1,0,0.7012428,1095 -51512,COc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1OC,0,0.37098518,6362 -51559,CCOC(=O)COc1ccccc1/C=C1/NC(=O)NC1=O,0,0.49122977,3661 -51591,CCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)c(OC)cc2OC)cc1,0,0.55300295,2721 -51603,C=CCC1(NC(C)c2ccccc2)CCCCC1,0,0.24801302,11297 -51609,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2c1,0,0.71715105,968 -51616,NC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1,0,0.34425563,7191 -51626,CCOC(=O)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl,1,0.5216707,3144 -51643,O=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCO2,0,0.33518228,7502 -51644,CCOc1cc(Cl)c(NC(=O)CC)cc1OCC,0,0.23882756,11796 -51647,COc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.395408,5698 -51654,CC(C)(C)OC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.22915252,12389 -51661,O=C(NC1CCCCC1)c1ccc(Cl)c(NC(=O)c2ccccc2F)c1,0,0.34844437,7051 -51675,O=[N+]([O-])c1cccc(N/N=C/c2cccc3ccccc23)c1,0,0.6805984,1265 -51676,COc1cccc(Nc2nc3ccccc3n2C(C)C)c1,0,0.45881557,4266 -51687,COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1cccs1,0,0.5906413,2252 -51699,CCOC(=O)c1nsnc1NCCSC(=N)N,0,0.16362824,16859 -51715,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.2987834,8917 -51718,CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1cccs1,0,0.4721396,4021 -51733,CCCCNC(=O)CCSc1ccc(C)cc1,0,0.13153212,19233 -51737,O=C(NCc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.09214086,21773 -51755,Cc1ccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)cc1,0,0.34157166,7284 -51774,O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1,0,0.31805047,8149 -51775,Cc1cc(C)n(/N=C/c2ccc(C(C)C)cc2)c(=O)c1C#N,0,0.7312009,852 -51802,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(C(F)(F)F)cc1,0,0.09116548,21828 -51809,CC(O)CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,0,0.63369346,1758 -51817,Cc1cc(Sc2nccn2C)ncc1[N+](=O)[O-],0,0.2577232,10791 -51819,Cc1ccc(N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2)cc1,0,0.23004772,12339 -51863,CC1CN(S(=O)(=O)c2cccc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c2)CC(C)O1,0,0.34698114,7103 -51879,CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1,0,0.48602557,3761 -51924,C=CC#CC[N+]1(CC#Cc2ccccc2)CCOCC1,0,0.28159925,9640 -51929,CCC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccs1,0,0.27058342,10174 -51942,COC(C(=O)Nc1ccc(C(C)=O)cc1)c1ccccc1,0,0.16995867,16392 -51947,CSCc1ccc(C(=O)NCc2ccccc2)cc1,0,0.1442007,18267 -51953,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(Cl)cc1,0,0.5321182,3014 -51957,Cc1cccc2c(CC(=O)Nc3ccccc3)noc12,0,0.14693865,18074 -51978,COC(=O)c1onc(-c2c(OC)cc(OC)cc2OC)c1C(=O)OC,0,0.3432899,7226 -51991,Cc1cnc(NC(=O)CSc2nnc(C)n2N)s1,0,0.15322688,17609 -52022,CC(Oc1ncnc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.108335786,20841 -52061,C/C(=N\NC(=O)c1cccs1)C(C)(C)C,0,0.23835254,11822 -52078,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2)cc1,0,0.19677238,14445 -52106,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccs1,0,0.26626274,10361 -52111,CC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.21815668,13052 -52120,CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)cn1,0,0.5492482,2776 -52142,CC(C)(C)c1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,0,0.11646435,20319 -52146,Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.316486,8217 -52151,CC(=O)Nc1cccc(NC(C)=C(C#N)C#N)c1,0,0.25296366,11070 -52156,COc1ccc(C(=S)N2CCOCC2)cc1OC,0,0.15789875,17273 -52158,O=C(COc1ccc(F)cc1)NNC(=O)c1cc2ccccc2oc1=O,0,0.2613507,10606 -52163,O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10657104,20969 -52168,CC1CN(C(=O)C2(C)CC2(Br)Br)CC(C)O1,0,0.18968792,14961 -52198,COc1ccccc1-n1cc(-c2ccc(Cl)cc2)[nH]c1=O,0,0.5782235,2395 -52212,COc1ccc(C2(C(=O)Nc3ccccc3)CCOCC2)cc1,0,0.23212208,12194 -52215,CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O,0,0.19698219,14430 -52219,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1,0,0.45123565,4413 -52222,Cc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N(C)C,0,0.23618236,11934 -52225,Cc1ccccc1N1Cc2ccccc2C1,0,0.40805203,5371 -52231,COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1,0,0.27094126,10161 -52233,Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1cccs1,0,0.07239259,22668 -52246,C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(C)cc2C)C1,0,0.3389757,7373 -52272,C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OCC,0,0.60147405,2131 -52284,CCC(C)NC(=O)/C=C/c1cccs1,0,0.19722588,14414 -52310,CCc1c(C)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(N)=O,0,0.5667858,2526 -52365,COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1,0,0.30849394,8533 -52403,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,0,0.6052598,2082 -52409,COc1ccc(C=O)cc1O,0,0.34178087,7278 -52437,CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1,1,0.5767572,2411 -52439,NNC(=O)COc1ccccc1F,0,0.16477798,16781 -52455,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(F)c1,0,0.7299112,864 -52460,CCC(CC)C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.11996002,20086 -52487,CCNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1,0,0.12426282,19772 -52504,Cc1cc2cc(C=C(C#N)C#N)c(Cl)nc2cc1C,1,0.67095345,1346 -52508,CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1,0,0.22899237,12399 -52513,COc1cccc(NC(=O)COC(=O)c2ccc(F)cc2F)c1,0,0.16713913,16603 -52521,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1,0,0.47821155,3915 -52523,Cc1[nH]c(=S)sc1Cc1ccc(F)cc1,0,0.46149635,4213 -52535,Cc1ccc(-n2nnnc2SCC(=O)Nc2cccnc2Cl)cc1,0,0.26681083,10324 -52543,Cc1ccc(SCC(=O)NC(=O)NCc2ccccc2)c(C)c1,0,0.21619606,13174 -52544,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCCC(C)C)cc1,0,0.06945958,22768 -52554,COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.8246373,351 -52578,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cccc(C(F)(F)F)c1,0,0.22976077,12363 -52628,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2cccc(C)c2)cc1,0,0.09386799,21688 -52639,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,0,0.37430203,6260 -52654,CC(C)(C)c1ccc(C(=O)N/N=C2\C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1,0,0.5953579,2203 -52655,CCNc1nc(Cl)nc(NCCOc2ccc(C)cc2)n1,0,0.5058018,3417 -52666,Cc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1,1,0.64438915,1627 -52685,CCCCCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2ccco2)cc1,1,0.3063122,8626 -52688,Cc1c(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.44076255,4643 -52709,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCCC1=CCCCC1,0,0.07523147,22550 -52724,OC(COCc1cccs1)CN1CCN(c2ccccc2Cl)CC1,0,0.31593257,8231 -52732,Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1,0,0.0883947,21975 -52778,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(Cl)cc2)n(C)c1=O,0,0.13606665,18875 -52780,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.09810647,21467 -52784,O=C(c1cnn(-c2ccccc2)c1)c1ccccc1O,0,0.29456398,9102 -52845,Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1,0,0.31281644,8356 -52874,CCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O,0,0.18670717,15177 -52875,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(C)cc1,0,0.09282178,21739 -52918,CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccc1,0,0.25432602,10982 -52920,CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.31448454,8285 -52934,COc1ccccc1CNC(=O)c1ccc(OC(F)F)c(OC)c1,0,0.16161129,17024 -52967,CC(C)CNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.06523477,22900 -52973,N#C/C(=C\c1cccs1)C(=O)NCc1ccccc1,0,0.5574268,2667 -52975,CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1,0,0.36030954,6677 -52978,Nc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.099349976,21399 -53016,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.16242677,16961 -53018,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc2c(c1)OCO2,0,0.1828834,15472 -53045,Cc1c(Cl)cnc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl,0,0.1664857,16649 -53066,COc1cc(CCC(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1OC,0,0.16259761,16948 -53068,CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1,0,0.1604304,17104 -53069,O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1,0,0.948862,18 -53073,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.14960185,17872 -53076,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1,0,0.30671778,8611 -53090,CCOc1ccccc1NC(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1,0,0.40084538,5570 -53129,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.17917098,15731 -53161,Cc1c(C(=O)Nc2nc3ccccc3[nH]2)cccc1[N+](=O)[O-],0,0.52886826,3048 -53171,CSc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.46472007,4158 -53172,O=C(O)c1ccc(N/N=C/c2ccc(F)c(F)c2)cc1,0,0.27272227,10072 -53174,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c(O)n(C)c2ccccc12,0,0.5014976,3484 -53180,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccccc1,0,0.2992214,8900 -53186,Cc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,1,0.20349391,14006 -53202,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.13231233,19167 -53219,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1,0,0.41436693,5220 -53233,CCC(C)(C)NC(=O)/C=C/c1cccs1,0,0.40178648,5536 -53272,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.0710004,22719 -53280,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C,0,0.1621701,16984 -53298,Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12,0,0.42707393,4952 -53323,O=C(N/N=C/c1cccc(F)c1)NC1CCCCC1,0,0.29202402,9202 -53332,CCC(C)/C(C)=N/NC(=O)C1COc2ccccc2O1,0,0.24891926,11251 -53333,Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,0,0.25356033,11038 -53345,Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c(C)n1-c1ccccc1,0,0.3280782,7755 -53379,O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCCC1,0,0.048481155,23260 -53395,CCc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1,0,0.2953887,9069 -53396,CCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(C)c1,0,0.5863494,2299 -53425,Cc1ccc(CNC(=O)/C=C/c2ccc(Br)o2)cc1,0,0.26580626,10378 -53467,Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)cc1,0,0.6233432,1874 -53477,COC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1,0,0.25354746,11040 -53479,Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.1463153,18109 -53481,CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(NC(=O)CC#N)cc1,0,0.24549502,11443 -53489,O=C1CCCC(O)=C1N=Nc1c(Cl)cc(Cl)cc1Cl,0,0.55853575,2650 -53499,Cc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1,0,0.48681143,3740 -53510,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.32085678,8032 -53567,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)cc(C)c1,0,0.3318002,7628 -53576,Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C,0,0.3089082,8516 -53578,CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2,0,0.22361904,12728 -53637,O=C(COc1ccccc1Cl)NCCc1ccc2c(c1)OCCO2,0,0.25159326,11138 -53654,COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.22345881,12732 -53655,COc1cc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OC(F)F,0,0.38770232,5891 -53661,COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,1,0.946403,22 -53667,Cc1cccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1C,0,0.19479266,14586 -53681,COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1OC(F)F,0,0.20653565,13824 -53684,Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc12,0,0.123200566,19849 -53687,Cc1ccc(C)c(-n2cc[nH]c2=S)c1,0,0.24380499,11539 -53696,CCC(C)NC(=O)Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21,0,0.5006943,3497 -53717,CCOc1cc(C(=O)Nc2cc(C)ccc2C)ccc1OCC(=O)N1CCCCC1,0,0.17148438,16285 -53760,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.17239226,16216 -53780,N#Cc1ccc(/C=N/NC(=O)c2ccccc2F)cc1,0,0.39285368,5762 -53806,Cc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1,0,0.34058306,7320 -53827,COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O,0,0.10085627,21304 -53868,CCc1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1,0,0.1872536,15137 -53873,CCCC/C(C)=N/NC(=O)NC1CCCCC1,0,0.25003365,11209 -53878,Cc1ccc(Cl)c(OC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,0,0.40239173,5517 -53929,CC(C)C(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)C(C)C)cc2)cc1,0,0.24375172,11544 -53941,CCOc1ccccc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1,0,0.2465219,11383 -53946,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.115029976,20413 -53962,CCOC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.18712784,15148 -53963,CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.5284933,3057 -53994,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1,0,0.12474594,19734 -54007,O=C1NC2(CCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1,0,0.19102344,14863 -54020,Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2)n1,0,0.16657583,16638 -54055,Cc1ccc(CNC(=O)COc2ccccc2-c2ccccc2)cc1,0,0.67817646,1290 -54063,CC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.1963859,14470 -54068,Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.09642105,21546 -54085,COc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.5217799,3140 -54093,O=C(NC1=NCCS1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.6861448,1223 -54102,Cc1noc(C)c1C(=O)Nc1nc(-c2ccccc2Cl)cs1,0,0.36753717,6469 -54103,Cc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1,0,0.7498475,739 -54106,COc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1,0,0.4262972,4968 -54107,CCOc1c(Cl)cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1OC,0,0.7013995,1093 -54119,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC#N,0,0.31244862,8374 -54138,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.1666913,16629 -54168,Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccccc3)nn12,0,0.05550035,23125 -54175,COc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.14673968,18083 -54180,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2C)s1,0,0.31318504,8342 -54194,C=CCNC(=O)NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.06835394,22806 -54205,O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1F,0,0.26783955,10281 -54210,O=C(Oc1ccccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.40238157,5518 -54214,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.3425754,7251 -54266,Nc1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.21217252,13428 -54273,Cc1ccc(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1C,0,0.33262485,7601 -54284,C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C,0,0.47087184,4052 -54290,C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br,0,0.29117,9235 -54301,Cc1nc2cc3c(cc2c(C)c1C(=O)OC(C)C)OCO3,0,0.6001103,2152 -54303,CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.43765542,4713 -54330,COc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1Cl,0,0.53304976,2999 -54336,Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.0700841,22739 -54353,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-],0,0.11680961,20294 -54354,Cc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1C,0,0.3628801,6606 -54358,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.25238958,11101 -54365,O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1,0,0.4361915,4746 -54375,CN(C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.115670525,20378 -54413,Cc1cccc(C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.09837657,21452 -54427,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.088119574,21990 -54455,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.31124085,8421 -54459,O=C(CNC(c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.44382018,4573 -54475,O=C(Cc1cccc2ccccc12)Nc1ccc(OC(F)F)c(Cl)c1,0,0.5641365,2564 -54493,O=C(CO/N=C/c1ccccc1OC(F)F)NCc1cccs1,0,0.27260312,10078 -54501,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,1,0.8280102,338 -54516,CC(Sc1nncs1)C(=O)Nc1ccc(Cl)cn1,0,0.2819522,9623 -54519,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.06257138,22978 -54537,Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.7211388,931 -54544,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c(C)c1,0,0.08974056,21908 -54556,Cc1ccc(NC(=O)CN(C)C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1,1,0.8910977,113 -54601,CC(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.061741,22995 -54616,CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.044668984,23322 -54620,CCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1,0,0.16008809,17132 -54632,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)no1,0,0.05766417,23090 -54666,Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1,0,0.30183172,8804 -54706,CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1O,0,0.8464667,258 -54707,CNC(=S)Nc1cc(C(F)(F)F)ccc1Cl,0,0.35003486,6998 -54714,CCNC(=S)N/N=C1\CCCCc2ccccc21,0,0.17031468,16367 -54715,O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccccc2)CC1,0,0.31897154,8109 -54732,CCO/C=C1\N=C(c2ccc(F)cc2)OC1=O,0,0.3236858,7926 -54768,CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.15589768,17417 -54782,CCc1cccc(C)c1NC(=O)CN(C)Cc1cccc(F)c1,0,0.21934047,12986 -54806,CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.13470261,18998 -54813,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C(C)C)c1ccccc1,0,0.6081907,2042 -54824,O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCc1ccc(F)cc1,1,0.66735095,1384 -54833,Cc1cc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc12,0,0.26317972,10521 -54836,O=C(CN1CCCCC1)NC(=O)NCc1ccccc1,0,0.22851105,12431 -54863,COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1,0,0.8257892,348 -54867,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.1304069,19325 -54912,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.16352065,16869 -54939,Cc1ccc(C)c(OCCn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1,0,0.51733524,3220 -55044,Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C,0,0.3428904,7242 -55068,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1,0,0.30985662,8480 -55069,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1CCCO,0,0.2242515,12697 -55075,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccccc2C)cc1,0,0.76632607,644 -55093,CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.40681246,5403 -55115,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.087286375,22028 -55126,Cc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.33580953,7483 -55128,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nc[nH]c2c1,0,0.43863264,4688 -55147,O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCC(F)(F)F,0,0.15944709,17175 -55160,CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc(C)c1C,0,0.44847387,4478 -55162,N#Cc1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.568308,2507 -55169,O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cccnc1Cl,0,0.32249254,7967 -55207,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(OC)c(Cl)c2)c1,0,0.41344666,5237 -55226,O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.31302473,8349 -55235,CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc(C)c1CC,0,0.42590657,4975 -55247,O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccccc1Cl,0,0.4074546,5388 -55254,COCC(C)n1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.07682256,22483 -55265,CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1,0,0.35477898,6856 -55271,CC(=O)Nc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1,0,0.7826281,552 -55319,CSCc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.14920777,17910 -55321,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1,0,0.44671038,4519 -55339,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3,0,0.61765915,1949 -55358,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC(=O)c2cccs2)ccc1Cl,0,0.44782707,4485 -55368,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(Cl)c2)cc1,0,0.1595418,17165 -55381,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,0,0.61009496,2028 -55408,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1,1,0.86303216,190 -55411,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.20372565,13983 -55421,CCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.054684356,23137 -55433,Oc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.8481786,253 -55437,Cc1cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c(C)n1CC(C)C,0,0.5004389,3501 -55456,CCCCN(C(=O)CSc1nnc(-c2ccccc2OC)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06702588,22847 -55465,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1F,0,0.1698983,16399 -55466,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F,0,0.10081119,21307 -55526,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1,0,0.23701829,11892 -55541,COc1ccc(C(N)=S)cc1,0,0.17721507,15864 -55554,CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.18255287,15502 -55586,CC(=O)N=c1c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9530166,13 -55587,O=C(Nc1ccc(F)cc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1,1,0.72350174,909 -55591,COc1ccccc1NS(=O)(=O)c1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.7061137,1052 -55601,COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1,0,0.5498386,2765 -55619,Cc1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2c1CCC#N,0,0.31048137,8454 -55660,Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1,0,0.26501063,10413 -55710,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.369246,6415 -55747,NP(=O)(OCC(F)(F)F)Oc1cccc2ccccc12,0,0.39675912,5667 -55755,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.2721749,10099 -55763,CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)NC2c2ccccc2C(F)(F)F)sc(C)c1C,0,0.76666766,640 -55777,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1,0,0.6278284,1827 -55794,Cc1ccc(C)c(NC(=O)Cc2nc(CCl)cs2)c1,0,0.3849218,5954 -55798,CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C1CCS(=O)(=O)C1,0,0.094648935,21641 -55808,COCCN(CCOC)Cc1nc2ncccn2c1Br,0,0.11757154,20245 -55823,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccc(Cl)cc1,0,0.18091772,15626 -55826,O=C(COC(=O)COc1cccc(Br)c1)Nc1c(Cl)cccc1Cl,0,0.14411904,18277 -55847,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1,0,0.27398986,9997 -55869,CC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccccc1,0,0.15185638,17699 -55876,Cc1ccc(NC(=O)C(Nc2ccccc2)c2ccccc2)cc1,0,0.4101165,5316 -55905,COc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1,0,0.244188,11514 -55909,COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.25094765,11165 -55920,Cc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.16832969,16510 -55971,COc1ccc(OC)c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c1,0,0.05590167,23119 -55979,Cc1ccc(-c2cc(C(=O)OCn3nnc4ccccc4c3=O)c3ccccc3n2)cc1,0,0.70653635,1051 -55983,CCOC(=O)N/N=C(\C)c1ccccc1OC(F)F,0,0.25738734,10817 -55998,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.3843119,5974 -56001,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccccc1,1,0.2245856,12673 -56023,CCOC(=O)N/N=C/c1ccc(N(CC)CC)cc1O,1,0.57890546,2388 -56025,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.09895653,21418 -56028,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.1329496,19130 -56044,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12,0,0.19683072,14441 -56102,O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.17262128,16192 -56103,O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.42429116,5006 -56133,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1,0,0.5813457,2351 -56139,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O,0,0.28639305,9436 -56160,Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C,0,0.26976538,10218 -56169,O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1,0,0.22079949,12898 -56181,COc1ccc(NC(=O)Cc2coc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1,0,0.21384859,13318 -56192,CCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1,0,0.46840078,4096 -56207,CCC(/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])CC,0,0.25873005,10736 -56212,CC(C)CCNC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.025767077,23426 -56237,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.08124733,22288 -56252,Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C,0,0.36680844,6489 -56253,COc1ccccc1N(CC(=O)NCC(C)C)S(=O)(=O)c1cccs1,0,0.19369453,14667 -56266,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(OC)cc(OC)c1)n2C,0,0.08454234,22161 -56295,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.14078632,18499 -56353,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cn1,0,0.15530838,17462 -56364,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(F)cc1F,0,0.155462,17450 -56391,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(C(=O)O)cc1,0,0.2984617,8936 -56392,NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1Cl,0,0.16838199,16506 -56450,O=C(Nc1cccnc1)c1sc(Nc2ccccc2)nc1-c1ccccc1,1,0.7581372,687 -56471,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,0,0.16987711,16402 -56473,CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(F)c(F)c1,0,0.6007922,2142 -56484,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.061385978,23002 -56487,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccnc2)c1,0,0.2715069,10135 -56489,Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16380148,16846 -56500,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1,0,0.38932636,5858 -56517,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.38134536,6063 -56528,CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.2983118,8943 -56547,COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cn1,0,0.59530425,2204 -56549,COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)cc2)c(C(=O)OC)c1C,0,0.3335608,7564 -56555,CCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.09096422,21835 -56562,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.43351647,4805 -56586,COc1ccccc1NS(=O)(=O)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.2829644,9589 -56591,C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.6836511,1245 -56597,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1,0,0.48857653,3705 -56600,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.3074427,8587 -56604,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.5176414,3213 -56613,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OC,0,0.07618332,22506 -56659,Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)c(C)c1,0,0.50327164,3447 -56669,O=[N+]([O-])c1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.651539,1550 -56672,Cc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2cccs2)cc1,0,0.09616594,21559 -56675,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.3513751,6955 -56676,COc1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc(OC)c1OC,0,0.7003819,1100 -56693,COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.16418694,16819 -56712,Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1,0,0.2942304,9122 -56717,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.13930796,18621 -56730,Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.05068752,23225 -56732,COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1,0,0.66150445,1443 -56739,COc1cc(CCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.10876966,20821 -56748,Cc1nc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(O)cc2O)cs1,0,0.6802109,1272 -56758,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2SC)c1OC,0,0.22529544,12614 -56763,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1,0,0.7595372,678 -56765,COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1,0,0.26351666,10496 -56783,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1F,0,0.123452514,19838 -56790,CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCOCC2)cc1,0,0.6505593,1557 -56799,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC)cc1,0,0.47911006,3899 -56801,COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.17363553,16116 -56805,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22218883,12810 -56815,CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(N)=O,0,0.10308135,21173 -56827,CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.11943854,20128 -56830,CCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.4125675,5254 -56839,Cc1ccsc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.18677403,15175 -56849,COc1ccccc1C(CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N(C)C,0,0.20584454,13863 -56851,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.18185897,15552 -56878,O=C(COc1cc(Cl)ccc1Cl)Nc1ccc2c(c1)CCC2,0,0.5087633,3373 -56893,CC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.14865804,17942 -56907,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)c1ccc(F)cc1,0,0.27198112,10104 -56918,CCOc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.5608613,2615 -56934,Clc1ccc(C(c2ccccc2)c2ncc[nH]2)cc1,0,0.43798319,4705 -56950,Cc1nn(C(C)(C)C)c(N)c1-c1ccccc1,0,0.31902778,8105 -56970,CCC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.15234153,17666 -56971,CC/C(C)=N/NC(=S)NCc1ccco1,0,0.22964348,12366 -56980,COc1cccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1,0,0.30408356,8716 -56992,CCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br,0,0.24345432,11562 -56999,C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)C)c1,0,0.25201035,11117 -57004,C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C(F)(F)F)c1,0,0.31238186,8375 -57024,Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)n1,0,0.5316717,3020 -57026,COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1,0,0.49841028,3534 -57028,CC(C)CCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.14183755,18432 -57029,CCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.15114917,17746 -57035,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(C)cc2)c1=O,0,0.69778466,1120 -57037,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccc(C)cc2)C1,0,0.57106817,2480 -57041,CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1OC,0,0.46687478,4114 -57063,COc1cccc2c1C(=O)C=C(C)C2=O,1,0.3946061,5720 -57074,Cc1ccc(C(=O)N2NC(c3ccccc3F)C3C(=O)N(c4cccc(C)c4)C(=O)C32)cc1,0,0.4710322,4048 -57075,COc1ccccc1N1C(=O)C2C(c3ccccc3F)NN(C(=O)c3ccc(C)cc3)C2C1=O,0,0.55984193,2630 -57094,CC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(SC)n1,0,0.30205885,8796 -57098,CC(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1ccccc1,0,0.29869545,8923 -57116,COc1ccccc1C(=O)N(NC(=O)Oc1ccccc1)C(C)(C)C,0,0.333567,7563 -57124,O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.1660749,16679 -57130,CCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1,0,0.5286335,3052 -57164,CCCc1nn(C)c(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.2950814,9078 -57166,COc1ccccc1N1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1,1,0.7576876,690 -57169,Cc1ccc(NCc2ccccc2F)cc1,0,0.35469562,6857 -57171,COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1,0,0.51760024,3214 -57186,CCCCCC(=O)Nc1ccccc1N1CCOCC1,0,0.16736656,16584 -57189,CCn1c(-c2csc(C(C)C)c2)n[nH]c1=S,0,0.26422286,10451 -57222,CC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1,0,0.2556131,10910 -57272,COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1,1,0.85983807,205 -57277,Cc1occc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.22544548,12603 -57298,CCn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.16367996,16854 -57311,N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.5382677,2930 -57313,CCOC(=O)c1nn(-c2ccccc2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12,0,0.5864389,2296 -57327,Cc1ccc(-n2nc3c(Cl)nnc(C)c3c2C)cc1,0,0.394153,5730 -57339,CC(Nc1ncccc1C#N)c1ccc(Br)cc1,0,0.41860425,5127 -57360,CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.48944697,3687 -57403,O=C(N/N=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1,0,0.32038555,8047 -57411,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.112717286,20559 -57414,CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.3835716,5998 -57428,C=CCNC(=O)CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1,0,0.21070422,13528 -57431,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(N)cc2)cc1,1,0.94978094,16 -57437,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O,0,0.24349491,11561 -57439,Fc1ccc(CNCCc2ccccc2F)cc1,0,0.35277948,6911 -57455,Cc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.37369677,6273 -57465,C=CCSc1nc2sc(C)c(C)c2c(=O)n1N,0,0.61007863,2029 -57492,CCCCn1c(-c2csc(CC)c2)n[nH]c1=S,0,0.2562812,10882 -57528,COc1ccc(Cl)cc1-c1nc(N)nc(N(C)C)n1,0,0.6287354,1815 -57548,COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)NC1CCCCC1,0,0.14375001,18299 -57552,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17718779,15867 -57554,COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1172104,20272 -57556,COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1,0,0.31552106,8245 -57568,CCn1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cn1,0,0.22024882,12936 -57570,Cc1c(C(=O)N(C)C)c2ccc(Cl)cc2n1O,0,0.37862903,6149 -57587,CCOc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1,0,0.30658633,8617 -57595,Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1,0,0.4293749,4905 -57602,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC,0,0.21206051,13437 -57623,COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)C1NC(C)=O,0,0.2311935,12251 -57634,CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S,0,0.19605559,14490 -57646,CC(C#N)(Nc1ccc(Cl)cc1)c1cccnc1,0,0.46446142,4165 -57653,CCN(CCO)Cc1csc2cc(C)ccc12,0,0.45706147,4293 -57657,CCO/N=C(/C)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O,1,0.6693792,1359 -57689,CCCCc1c(O)c2ccccc2n(CCCC)c1=O,0,0.38598233,5931 -57690,O=C(Nc1ccccc1)c1sc(Cl)nc1-c1ccccc1,0,0.6591055,1471 -57691,O=C(Nc1ccc(F)cc1)c1sc(Cl)nc1-c1ccccc1,0,0.777672,574 -57701,Cc1cc([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F,0,0.14527127,18185 -57722,NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.28022918,9706 -57732,CC(C)(C)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1,0,0.3352292,7499 -57793,CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC,1,0.26442093,10442 -57812,Fc1ccc(NC(=S)NN2CCOCC2)cc1Cl,0,0.20149842,14136 -57841,C=CCOc1c(Br)cc(/C=N/n2c(CC)n[nH]c2=S)cc1Br,1,0.6576383,1485 -57858,Cc1nc([N+](=O)[O-])cn1CC(=O)NCCCO,0,0.08937402,21930 -57875,CN(C)Cc1ccc(Sc2cccc(Cl)c2)cc1,0,0.5646772,2557 -57881,CC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O,0,0.23009938,12337 -57884,Cc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.5570637,2674 -57888,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,0,0.30603066,8636 -57891,CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Cl)c1,0,0.34861642,7040 -57899,CCOC(=O)C(=CNc1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC,0,0.31876513,8120 -57906,CC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,0,0.19416332,14627 -57967,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)cc1,0,0.48867917,3703 -57978,CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1,1,0.7696559,612 -57998,CCCCNC(=O)NNC(=O)c1ccco1,0,0.1391106,18637 -58009,Cc1ccc2oc(=S)n(C)c2c1,0,0.27637807,9878 -58039,COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N(C)C)sc2c1,0,0.40380043,5478 -58046,COc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.2529538,11072 -58054,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.617336,1952 -58056,Cc1cccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)c1,0,0.13702856,18797 -58079,O=C1CNC(=O)/C1=C/c1ccccc1,0,0.31431434,8290 -58117,Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1,0,0.24888095,11255 -58125,CN1CCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1,0,0.4557054,4324 -58133,Cc1nn(C)cc1/C=C(/C#N)C(N)=O,0,0.24829824,11281 -58135,NCc1ccccc1COc1ccccc1,0,0.3309965,7660 -58145,CCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.17768812,15835 -58146,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1Cl,0,0.2086885,13679 -58150,Cc1cc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)no1,0,0.32506636,7869 -58153,O=C(CNC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1O,0,0.27025172,10190 -58205,COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1,0,0.82171524,364 -58213,NC(N)=NNC(=O)c1ccccc1Cl,0,0.21691316,13125 -58230,Cc1cc(Cl)ccc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.14520895,18190 -58245,Cc1cc(N/C=C\c2nnnn2-c2ccccc2)no1,0,0.58991873,2265 -58247,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.21931478,12988 -58248,CCCc1nn(C)c(C(=O)Nc2ccccc2)c1Cl,0,0.1805745,15651 -58260,CCCc1cc(C(=O)NNC(=S)NCC)c2ccccc2n1,0,0.19261332,14741 -58291,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,0,0.16966389,16420 -58293,CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1,1,0.5453136,2836 -58299,Cn1ncc(Br)c1C(=O)N1CCOCC1,0,0.07767325,22443 -58303,COc1cc(OC)c(-c2cc(C(=O)O)ccc2OC)c(OC)c1,0,0.369434,6407 -58317,CCOc1ccccc1NC(=O)c1c(Br)cnn1C,0,0.24453406,11497 -58328,CCc1nnc(NC(=O)C(CC)c2ccccc2)s1,0,0.2179415,13064 -58351,CCC(C)(C(=O)Nc1ccccc1C)N(C(=O)CNC(C)=O)c1ccccc1C,0,0.17185745,16250 -58358,Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.1230636,19862 -58362,CCOC(=O)c1cn(Cc2cccc(C)c2)nn1,0,0.16509256,16759 -58367,Cc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(C)C2=O)cc1,0,0.35585567,6822 -58372,Cc1ccccc1OCC(=O)NCC(=O)N/N=C/c1ccc(Br)o1,0,0.26018798,10668 -58374,COC(=O)c1ccccc1Oc1nc(Cl)cc(OC)n1,0,0.38133267,6064 -58379,NC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccccc1,0,0.27734283,9839 -58387,CN1CCN(NC(=O)c2cccc(Br)c2)CC1,0,0.22844805,12432 -58395,CCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.25441626,10973 -58397,COc1ccc(/C=N/NC(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1,1,0.38581532,5936 -58407,CCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.20085296,14172 -58414,C=CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21,0,0.5010856,3489 -58422,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O,0,0.57070845,2483 -58448,COc1cc(C(=O)Nc2ccccc2C2COC(=O)C2=N)cc(OC)c1OC,0,0.481241,3854 -58467,CCCC(C)C1(CC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O,0,0.16423988,16812 -58473,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,0,0.6257958,1842 -58482,Fc1ccc(NC(=S)N2CCCC2)cc1Cl,0,0.13745758,18761 -58494,Cc1ccccc1CNC1CCCCC1,0,0.20830698,13707 -58496,COc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.31213412,8382 -58499,COc1ccc(CC/C(C)=N\NC(N)=O)cc1,0,0.15476619,17500 -58516,COC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1,0,0.12985444,19371 -58531,Cc1ccc2c(c1)C(=O)N(CCCCO)C2=O,0,0.32439655,7895 -58534,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(Cl)cc1,0,0.35756055,6764 -58554,Nc1ccccc1Sc1ccccc1[N+](=O)[O-],0,0.393104,5752 -58593,COc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)cc1,0,0.089645855,21915 -58600,Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1Br,0,0.108754106,20822 -58601,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1cc(C)on1,0,0.20384043,13977 -58606,CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(Br)c1OC,0,0.5819328,2346 -58622,COCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.15195827,17692 -58632,CCCCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)c(OC)c2)cc1,0,0.68394595,1242 -58642,CN(C)C(=O)Oc1cccc(OCc2n(C)c3ccccc3[n+]2C)c1,0,0.41198128,5267 -58656,COc1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1,0,0.24400276,11525 -58659,CCOC(=O)c1cn(Cc2cccc(Cl)c2)nn1,0,0.21853568,13028 -58669,COc1ccc(C2COC(=O)C2=N)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.4669677,4113 -58705,O=C(Nc1ccc(Br)cc1F)c1cccnc1,0,0.2226752,12778 -58725,CCNC(=S)Nc1ccc(C)c(Cl)c1,0,0.23076849,12281 -58743,O=c1c(Cl)cc(Cl)nn1-c1ccccc1,1,0.37184113,6332 -58759,CCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,0,0.57318646,2463 -58778,N#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1,0,0.34559146,7149 -58836,CCOc1ccc(NC(=O)c2cccnc2Cl)c([N+](=O)[O-])c1,0,0.28470105,9512 -58853,COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.6596862,1464 -58855,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,0,0.12984587,19373 -58860,CC1CC(C)CN(CCCSc2ccccc2)C1,0,0.32809338,7753 -58875,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1[N+](=O)[O-],0,0.29363483,9148 -58879,Cc1nc2[nH]c(=S)n(C)c(=O)c2nc1C,0,0.3230642,7949 -58930,CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,0,0.34722894,7094 -58938,COc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1[N+](=O)[O-],0,0.40222642,5522 -58951,Cc1cc(C)c(NC(=O)c2cnn(C)c2)c(C)c1,0,0.16522276,16749 -58968,COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)cc1Cl,0,0.1296587,19391 -58984,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/N(C)c1ccccc1,0,0.5552805,2694 -58986,COc1ccc2nc(SCC(C)=O)c(C#N)cc2c1,0,0.56330717,2578 -59025,CCCCNC(=S)NNC(=O)c1csc(C)c1CC,0,0.20907764,13649 -59029,Cc1c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.33660537,7449 -59035,Cc1ccccc1C(=O)NNC(=O)c1cc(N)cc([N+](=O)[O-])c1,0,0.13081591,19289 -59057,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F,0,0.45127177,4412 -59137,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)COc1ccccc1,0,0.16970396,16414 -59161,CCC(CC)=C(C#N)C(=O)NC1CCCCC1,0,0.32330838,7939 -59170,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.10535185,21047 -59174,CCCCNS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.19922383,14295 -59226,Cc1c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cnn1C,0,0.27925327,9750 -59241,Cc1cc(C(=O)N/N=C/c2c(C)n(C)c3ccccc23)n[nH]1,0,0.6195816,1916 -59254,COCCNC(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.16469705,16785 -59269,O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCO1,0,0.2871211,9406 -59289,Cc1n[nH]c(=S)n1/N=C/c1ccccc1,0,0.214732,13251 -59292,c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2,0,0.39472017,5713 -59295,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.32655105,7816 -59304,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.19691354,14432 -59309,O=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.20190915,14108 -59310,CCOc1ccc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)cc1,1,0.5407452,2897 -59315,CN(C)c1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1,0,0.2698867,10208 -59345,Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1,0,0.69981813,1102 -59382,Cc1c(Br)c(C(=O)N2CCc3ccccc32)nn1C,0,0.30346158,8733 -59387,COC(=O)/C=C/c1ccsc1NC(C)=O,0,0.35936487,6699 -59388,COc1coc(C(O)C[N+](=O)[O-])cc1=O,0,0.3697797,6397 -59395,Cc1cc(C)c(-n2nnnc2SC(C)C)c(C)c1,0,0.33513942,7506 -59425,CCS(=O)(=O)c1c([N+](=O)[O-])ncn1C,1,0.53825074,2931 -59450,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(C)(C)C,0,0.37234023,6314 -59476,CCC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.19333746,14694 -59519,CCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC,0,0.16463207,16790 -59538,Nc1ccnc(Oc2ccc(F)cc2)c1,0,0.3222714,7973 -59541,CCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC,0,0.6123145,1998 -59542,N/C(=N/OCc1cccc([N+](=O)[O-])c1)c1nonc1N,0,0.19569147,14519 -59630,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0,0.34253833,7254 -59638,COC(=O)c1ccnc(SCC(=O)c2ccccc2)c1,0,0.22789434,12462 -59646,Brc1cccc(CNCc2cccs2)c1,0,0.289883,9288 -59654,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)cc1,0,0.35627568,6802 -59659,Cc1ccc(CNC(C)(C)CO)cc1,0,0.26096117,10630 -59678,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.15575051,17424 -59680,COc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.25666103,10859 -59703,CCCC1CCC(=C(C#N)C(N)=O)CC1,0,0.25608483,10890 -59733,COCCNC(=O)c1nc2ccccc2s1,0,0.2102534,13569 -59766,COc1cc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)ccc1O,0,0.27159968,10127 -59767,Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1,0,0.6135765,1986 -59804,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,0,0.12255326,19905 -59805,Cc1c(N=Cc2ccc(O)c(Br)c2)cccc1[N+](=O)[O-],0,0.6487595,1579 -59807,Cc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1,0,0.28609163,9450 -59838,CC(=O)Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1,0,0.5155142,3256 -59841,COc1ccc(C(=O)NC(=S)NC2CCSC2=O)cc1,0,0.17329907,16146 -59845,CC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,1,0.40047342,5577 -59855,COc1ccc(C(=O)NCCSC2CCCCC2)cc1,0,0.15995643,17139 -59857,CCN(CC)C(=O)Oc1ccc2ccccc2c1Cl,0,0.2815124,9645 -59859,CCOC(=O)/C(=C\C=C1/Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O,0,0.5456882,2831 -59863,CN(C)CCCOC(=O)COc1ccc(C(C)(C)C)cc1,0,0.2772559,9844 -59864,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCOCC2)cc1,0,0.2488529,11256 -59913,Cc1ccc(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.28683138,9415 -59922,O=C(Oc1ccccc1N1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1,0,0.42939425,4903 -59955,CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.30734757,8590 -59998,CC1=NN(C(C#N)c2cccc([N+](=O)[O-])c2)C(C)(C)C1,0,0.24574253,11429 -59999,C=CCNC(=S)Nc1ccc2nsnc2c1,0,0.20448962,13945 -60007,N/C(=N\OC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.19682546,14442 -60023,O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1,0,0.7506064,735 -60029,C=CCNCCOc1cccc(Br)c1,0,0.27804598,9807 -60056,COc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1,0,0.18636872,15209 -60068,COc1ccc(CCNC(=S)Nc2ccc(C)cc2C)cc1,0,0.39817685,5634 -60074,COc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1,0,0.6527526,1538 -60082,CC(C)CCCn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,1,0.43858653,4691 -60084,CC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.20128551,14149 -60121,O=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12,0,0.6015398,2130 -60138,O=C(COc1ccccc1)Nc1ccccc1Oc1ccccc1,0,0.37260532,6304 -60139,CN(C)c1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1,0,0.18679923,15174 -60153,CCSc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-],0,0.27607822,9889 -60157,Cc1cccc(NC(=S)NC(=O)c2ccco2)n1,0,0.20905246,13652 -60184,Cc1cc(Br)cc(C)c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.34334648,7225 -60189,COC(C(=O)NCc1ccccc1C)c1ccccc1,0,0.15220414,17673 -60190,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.12667724,19593 -60206,COc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.1280317,19498 -60220,CC(Cc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.3245888,7888 -60229,COc1ccc(NC(=S)c2ccncc2)cc1,0,0.26415157,10455 -60232,O=C(COc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.10642134,20976 -60235,CCCCC1(CC(=O)OC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.18283688,15476 -60236,CCOc1ccc(C(=O)Nc2ccccc2C#N)cc1[N+](=O)[O-],0,0.4411459,4631 -60238,C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC,0,0.55881387,2645 -60248,O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-],0,0.24469559,11486 -60250,Cc1ccc(SCC(=O)NCc2ccncc2)cc1,0,0.11933844,20135 -60261,CC(C)CNC(=S)Nc1ccc(F)cc1,0,0.31979704,8074 -60264,COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.6389786,1692 -60282,Cc1cc(C)cc(NC(=S)NCCCN2CCOCC2)c1,0,0.2063158,13834 -60283,Cc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(C)c1,1,0.7047037,1063 -60290,CC(=O)N1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.17531882,15997 -60294,CC(C)CC(=O)NC(=S)NCc1ccccc1,0,0.24716307,11343 -60297,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl,0,0.40240976,5516 -60301,Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])o2)n1,1,0.90147626,87 -60303,CC(C)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.2102909,13565 -60304,CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(N)=O,0,0.20764552,13758 -60317,Cn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.5288143,3049 -60318,CC(=O)Nc1cc(Cl)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.36896816,6425 -60325,CCCOc1ccc2c(CC)cc(=O)oc2c1C,0,0.18584058,15249 -60352,CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1,1,0.9297321,44 -60357,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C,0,0.19916369,14299 -60365,O=C(CNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.2631083,10523 -60387,O=C(c1cncc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.25129804,11152 -60393,COc1ccc(OC)c(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c1,1,0.7389765,795 -60399,Cc1ccc(/C=C/C(=O)NC(C)c2ccccc2)cc1,0,0.49557394,3578 -60412,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1N1CCOCC1,0,0.47620726,3949 -60415,CC(C)CCNC(=S)Nc1ccccn1,0,0.2153451,13219 -60440,CCc1ccc(OCC(=O)NC(C)(C)C)cc1,0,0.15797195,17272 -60448,CC(CCc1ccccc1)NC(=O)CSc1ccccc1,0,0.2316584,12217 -60469,Cc1ccccc1NC(=S)NCc1ccccc1,0,0.27994028,9719 -60478,O=C(CN1C2=NCCCN2c2ccccc21)c1cccc(Br)c1,0,0.5155495,3254 -60487,CCOC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1,0,0.22621754,12559 -60496,COc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1,0,0.32463765,7884 -60500,CN(C)c1ccc(C(=S)N2CCNCC2)cc1,0,0.20891137,13663 -60510,Fc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.12573843,19650 -60515,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,0,0.7254006,892 -60519,Cc1ccc(NC(=O)c2cncc(Br)c2)c([N+](=O)[O-])c1,0,0.3652497,6544 -60529,COc1ccc(CCCC(=O)Nc2ccccc2F)cc1,0,0.23058385,12299 -60531,CNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.51719373,3221 -60568,Cc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1,0,0.1365178,18843 -60573,COc1ccc(OC)c(NC(=S)NCc2cccnc2)c1,0,0.26954976,10230 -60579,Cc1cc(C)cc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.4740576,3989 -60583,O=C(NC(=S)NCC1CCCO1)c1ccc([N+](=O)[O-])cc1,0,0.14092271,18494 -60587,CCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.4343221,4781 -60604,CCNC(=S)NCCN1CCOCC1,0,0.1461621,18122 -60609,CCOP(=O)(c1ccccc1)C(O)c1ccccc1,0,0.37005728,6390 -60613,COc1cccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.2209557,12892 -60622,Cc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,0,0.14881004,17938 -60639,O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1,0,0.5086041,3378 -60645,NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1,0,0.18545747,15278 -60651,CC1CC(C)CN(CCOc2cccc(Cl)c2Cl)C1,0,0.33892822,7376 -60663,CCOc1cccc(OCCOCCOc2ccccc2C(C)=O)c1,0,0.39479914,5709 -60667,Cc1ccc2cccc(OCCOCCOc3ccccc3Br)c2n1,0,0.6841244,1241 -60668,Cc1cccc(/C(N)=N/OC(=O)c2ccc(F)cc2)c1,0,0.24991313,11219 -60673,COc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.44242024,4599 -60677,CC(C)CC(=O)NCCCCc1ccccc1,0,0.14672042,18085 -60691,Cc1cc(Cl)ccc1NC(=S)NCCCO,0,0.21545506,13212 -60711,COc1ccc(C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1,0,0.3719893,6327 -60719,CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.44089335,4637 -60735,CCC(CC)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.15656273,17367 -60742,N#Cc1cc(NCC2CCCO2)c([N+](=O)[O-])cc1C#N,0,0.29720086,8988 -60750,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCC2)cc1,0,0.19217302,14776 -60779,O=C(CCSCCC(=O)NCc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.15897591,17202 -60788,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.31057164,8450 -60797,COCCNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.27045366,10181 -60829,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1,0,0.25442705,10972 -60846,Cc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.26202852,10570 -60858,CN(C)CCCOc1cccc(Oc2ccccc2)c1,0,0.36937895,6410 -60874,CC(C)=C1C2CCC1C1C(=O)N(c3ccc(C)c(C)c3)C(=O)C21,0,0.35851717,6730 -60892,O=C(NC1CCCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.19715595,14419 -60895,COC(=O)c1ccc(OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.14973734,17864 -60908,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1,0,0.17775922,15829 -60917,Cc1c([N+](=O)[O-])ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1C,0,0.099873595,21375 -60961,CC(C)(C)c1ccc(/C=C/C(=O)Nc2ncccn2)cc1,0,0.46143574,4214 -60963,COCc1nnc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1,0,0.2882745,9355 -60980,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCc1ccc(F)cc1,0,0.23055322,12304 -60995,COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F,0,0.69765455,1123 -61022,COc1ccc(CCC(=O)NC(C)C)cc1,0,0.16807924,16528 -61043,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.17637867,15924 -61050,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC1=CCCCC1)S(C)(=O)=O,0,0.09065961,21851 -61054,Cc1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.37201068,6326 -61077,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCC1,0,0.09998864,21365 -61103,Cc1cccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.4452871,4540 -61150,COC(=O)c1c(NC(=S)Nc2ccc(CC(=O)O)cc2)sc(C)c1C,0,0.49439198,3594 -61154,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16815628,16523 -61163,CCc1cccc(CC)c1NC(=O)NC1CCCCC1,0,0.19617595,14484 -61171,Cc1ccc(N=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)cc1,0,0.49493152,3587 -61178,CCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1,0,0.31384805,8311 -61180,Cc1cccc(OCC(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.12965977,19390 -61181,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,0,0.41363928,5231 -61183,O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1,0,0.62684095,1836 -61194,Cc1cccc(N2C(=N)SCC2=O)c1C,0,0.28960213,9307 -61198,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F,0,0.69200593,1178 -61202,Fc1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1Cl,0,0.34370023,7210 -61213,CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC(C)C,0,0.16926692,16442 -61238,CCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.26018906,10667 -61243,CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2,0,0.36536768,6541 -61262,CC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O,0,0.3474582,7084 -61270,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O,0,0.47219273,4020 -61271,O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.24999845,11213 -61277,CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC,0,0.16029586,17117 -61286,COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1NC(=O)c1ccco1,0,0.49297768,3624 -61288,CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.21554318,13206 -61296,CC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.22876546,12414 -61297,COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC,0,0.5723586,2469 -61301,CCCCC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.20860825,13685 -61327,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.1708175,16336 -61346,COc1ccc(C(C)NC(=O)c2ccccc2Cl)cc1OC,0,0.28600055,9451 -61360,COc1ccc(/C=C/C(=O)NCCOc2ccc(C)cc2)cc1,0,0.28150025,9648 -61382,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.09644701,21544 -61395,COc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1,0,0.18449767,15345 -61425,CC(O)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.052985016,23178 -61428,CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.2567787,10849 -61436,C=C[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.25933006,10708 -61439,Cc1ccc(S(=O)(=O)NNC(=O)CC#N)cc1,0,0.15245605,17658 -61453,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O,0,0.240089,11738 -61471,C[C@@H]1CC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.22940664,12377 -61488,Nc1ccccc1C#CCCCCO,0,0.40985274,5324 -61516,NCCCC[C@H](NC(=O)C1CCNCC1)c1nnc([C@@H](N)Cc2ccc(O)cc2)o1,0,0.14527126,18186 -61520,CC(Cc1ccccc1)C(=O)N1CCN(C)CC1,0,0.13154458,19231 -61541,CN(C)[C@@H](CO)c1nnc([C@H](CCC(=O)O)NC(=O)C2CCNCC2)o1,0,0.1114609,20629 -61543,C[C@@H](C(=O)NCc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.25312155,11063 -61553,CC(C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1,0,0.06671829,22859 -61562,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1,0,0.24762495,11320 -61569,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.2033059,14024 -61607,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCO2)O1,0,0.1714979,16282 -61611,NC(=O)NCc1ccccc1,0,0.15209526,17682 -61649,CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.16445634,16799 -61672,CC(C)C[C@@H](C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(=O)O)C(=O)O)nn3)c2)nn1,0,0.09379559,21691 -61678,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CO)nn1,0,0.08070235,22309 -61691,CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.2294194,12374 -61718,CCCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1,0,0.22808523,12450 -61721,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1C)C2,0,0.3115552,8410 -61741,O=C(O)c1cccc(N(CCO)CCO)c1,0,0.11829942,20206 -61743,OCCNc1nc(Nc2ccc(O)cc2)nc2ccccc12,0,0.7122853,1000 -61748,CCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.2523819,11102 -61754,Cc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1,0,0.38004175,6107 -61761,COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,0,0.39998397,5591 -61767,Cc1nc2c(C#N)c[nH]n2c(=O)c1CCO,0,0.3261844,7834 -61768,CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2O1,0,0.31831706,8134 -61772,CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.4878518,3722 -61778,CCOC(=O)c1cnc(SCC#N)nc1N,0,0.2104787,13554 -61797,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1,1,0.47809762,3917 -61826,CC(=O)Nc1ccc(-c2nnn(CC(=O)c3ccc(F)cc3)n2)cc1Cl,0,0.40105626,5566 -61829,CCn1c(Cc2ccccc2)n[nH]c1=S,0,0.22185999,12837 -61838,COc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.23007213,12338 -61857,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(-n3cnnn3)cc2)n1,0,0.35938987,6698 -61868,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1,0,0.15843482,17237 -61875,Cc1cc(NC(=O)c2cccs2)no1,0,0.16991854,16397 -61877,CCN(CC)CCNc1nc2nonc2nc1NCCN(CC)CC,0,0.33516756,7503 -61880,CC1=C(C(N)=O)C(c2cccs2)NC(=O)N1,0,0.1492277,17909 -61885,Cc1cccn2cc(CNC(=O)c3ccc(Br)o3)nc12,0,0.21751006,13091 -61900,CCCOCCc1nnc(N)s1,0,0.13395336,19049 -61904,COc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1,0,0.6443374,1628 -61945,Cc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1,0,0.14016464,18552 -61962,CC(C(=O)NC1CCCCC1)N1CCN(C)CC1,0,0.15958613,17163 -61968,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.17005487,16385 -61988,CC1=NN(S(=O)(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2O1,0,0.523963,3105 -62028,O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.36931944,6412 -62029,COc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1,1,0.7230182,919 -62036,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)NCc1ccccc1,0,0.4059206,5424 -62037,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.2463542,11396 -62056,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.17508778,16012 -62065,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.15024221,17822 -62078,CCCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O,0,0.16942601,16431 -62095,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.26257235,10543 -62099,COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(OC)c1,0,0.25104624,11160 -62124,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccc(F)cc1Cl,0,0.171385,16293 -62147,Cc1cc(NC(=O)CSc2nnc(C)c(=O)n2N)no1,0,0.092280425,21766 -62154,O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1cccs1,0,0.19861276,14336 -62156,Cc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.20281266,14049 -62170,Cc1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.1742554,16071 -62178,Cc1cc(C)c(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(C)c1,0,0.3160621,8228 -62179,O=c1[nH]c(SCc2ccccc2)nc2[nH]ncc12,0,0.2638382,10478 -62186,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1,0,0.30168548,8811 -62191,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2OC)cc1,0,0.18204771,15536 -62237,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCC1CCCO1,0,0.1245693,19742 -62246,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.77916,568 -62284,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.2815259,9644 -62296,C[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.55785173,2660 -62312,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.6966925,1136 -62330,CC(=O)Nc1ccc(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)cc1,0,0.82430804,353 -62365,O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.43975472,4663 -62376,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1,0,0.72361046,907 -62405,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCc1ccc(Cl)cc1Cl,0,0.20307285,14036 -62417,NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1,0,0.5008456,3493 -62419,O=c1[nH]cnc2ccc([N+](=O)[O-])cc12,0,0.28714597,9403 -62433,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.28803417,9363 -62449,O=C(Cn1nnc2ccccc21)Nc1ccc([N+](=O)[O-])cc1,0,0.1870238,15157 -62451,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)cc2Cl)cc1,0,0.25196683,11120 -62452,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,0,0.29700768,8998 -62461,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccccc1,0,0.41891003,5122 -62468,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc([N+](=O)[O-])c1,0,0.6810025,1260 -62482,COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)cc2Cl)ccc1O,0,0.9144299,69 -62489,COC(=O)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)cc1,0,0.4490302,4465 -62491,CN(Cc1ccc(F)cc1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.091358446,21817 -62496,Cc1ncc(CN2CCN(C(C)C)C(CCO)C2)s1,0,0.1736898,16113 -62509,Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,0,0.5409186,2895 -62511,COc1ccc(N2CCN(C(=S)Nc3ccc(C)cc3C)CC2)cc1,0,0.38286418,6018 -62513,Cc1ccccc1C(=O)OC(C)CN1CCOCC1,0,0.13119344,19262 -62522,Cc1ccc(NC(=O)c2cnccn2)cc1,0,0.1988251,14320 -62527,COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.13382356,19062 -62558,CC(=O)c1c(C)[nH]c(C(=O)O)c1C,0,0.120762154,20026 -62567,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1,0,0.21002176,13582 -62568,Cc1nn(C)cc1CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.39558256,5692 -62577,COc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.1634854,16873 -62621,COc1ccc2[nH]c(CN3CCN(CC(C)C)C(CCO)C3)c(C)c2c1,0,0.49142632,3657 -62640,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)no1,0,0.23328906,12111 -62643,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.26001233,10676 -62645,NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.37519032,6237 -62651,CNNC(=O)C(=O)NNS(=O)(=O)c1ccccc1,0,0.11393754,20492 -62661,COc1ccccc1/C=C/CN1CCN(Cc2ccc(F)cc2)C(CCO)C1,0,0.41527483,5198 -62677,COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1,0,0.163217,16901 -62705,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.13664949,18831 -62716,COc1ccc(-c2[nH]ncc2CNCCCSC)cc1F,0,0.27837843,9793 -62735,CSc1cccc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c1,0,0.29855254,8931 -62766,Cc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.29623717,9033 -62799,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(OC)cc1,0,0.5138238,3290 -62801,CN(C)NC1CC(=O)N(c2ccccc2)C1=O,0,0.15059005,17787 -62803,Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.14947028,17886 -62822,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.114068456,20484 -62824,Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1Cl,0,0.5719484,2475 -62826,Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.73820895,805 -62862,Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)c2cccnc2)o1,0,0.54149675,2888 -62866,CC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.23700798,11894 -62867,O=C(Nc1ccc(Br)cc1Cl)N1CCOCC1,0,0.1281255,19494 -62893,COCCn1nnnc1CN1CCSCC1,0,0.15140936,17733 -62898,Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCCCN(C)C)c(=O)[nH]c12,0,0.5059468,3415 -62905,C=CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.15106916,17757 -62911,COC(=O)C1(CCSC)NC(c2ccc(O)c(OC)c2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.23606054,11949 -62915,CC(=O)Nc1cccc(NC(=O)C(F)(F)F)c1,0,0.20670925,13815 -62916,COc1ccc(/C=C/C(=O)OCCCN(C)C)cc1,0,0.31552792,8244 -62962,COCCNC(=O)C(=O)N/N=C/c1cccs1,0,0.21702966,13116 -62971,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3C2CCCC2)c1,0,0.3413914,7288 -62980,Cc1ccc(S(=O)(=O)c2nc(C)oc2N2CCOCC2)cc1,0,0.22926642,12383 -62983,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.33969334,7345 -63002,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.6117904,2007 -63007,Cc1cccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.13536388,18927 -63017,CCc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.10823116,20846 -63041,CCOC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.35060784,6982 -63053,CCCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.19113347,14855 -63076,Oc1ccccc1CNCc1ccccc1,0,0.27962577,9731 -63078,CC(=O)Nc1c(N)c2ccccc2oc1=O,0,0.256894,10843 -63088,Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O,0,0.17223777,16222 -63089,COc1ccc(C2=CC(=O)CC(c3ccc(OC)cc3)C2)cc1,0,0.69218427,1176 -63091,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccccc1,0,0.38620177,5925 -63104,CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,0,0.725303,894 -63136,Cc1cnnn1-c1ccc([N+](=O)[O-])cc1,0,0.27928558,9748 -63152,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.27433544,9989 -63158,N/C(=N\OC(=O)c1ccccc1)c1ccccn1,0,0.17241798,16213 -63159,CCc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.3134715,8324 -63165,COc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.24459179,11493 -63168,CCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.33099964,7659 -63192,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.16507311,16762 -63200,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C,0,0.1675986,16566 -63201,Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-],0,0.26543546,10398 -63211,CC1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1,0,0.4380091,4703 -63212,O=C(NCCCO)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.15598178,17414 -63228,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1,0,0.4294209,4901 -63267,CCCN(CCC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.13726012,18777 -63281,Cc1ccc(OCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1,0,0.40377477,5479 -63297,COc1ccccc1C(=O)Nc1cccnc1,0,0.18522754,15302 -63327,COc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1,0,0.8433131,270 -63339,C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.41034535,5308 -63366,CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1477149,18011 -63372,O=c1c2cn[nH]c2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1-c1ccc(Br)cc1,0,0.43691814,4732 -63429,CSc1ccc(-c2nc(O)c3cnccn23)cc1,0,0.5020488,3475 -63462,COc1ccc(NC(=O)CSCCc2ccccn2)cc1OC,0,0.088529654,21968 -63468,CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.26112568,10622 -63514,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccccc1Cl,0,0.1376959,18737 -63518,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C,0,0.18189904,15550 -63521,CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c3nonc23)C1,0,0.19943567,14275 -63533,COc1c(C)cc(C(=O)C2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C,0,0.28620684,9441 -63538,CC(C)CN(C)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.18481463,15330 -63549,Cc1cccc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)n1,0,0.12355195,19825 -63550,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccnc1,0,0.12806419,19497 -63552,Cc1c(Cl)cccc1NC(=O)C(=O)NNC(=O)c1ccccc1F,0,0.17907305,15735 -63567,O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.3559538,6817 -63580,OCCCC1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2F)C1,0,0.26617476,10363 -63589,CC(=O)Nc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1,0,0.1757566,15969 -63596,O=c1c(-c2nn[nH]n2)coc2ccc(Cl)cc12,0,0.19039722,14910 -63612,COc1cc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)ccc1O,0,0.33547765,7490 -63613,CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.19228375,14763 -63631,CC1CCN(c2ccc(C(F)(F)F)cc2N)CC1,0,0.43153256,4850 -63638,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12309506,19857 -63684,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2F)n1)c1ccc(OC)cc1,0,0.11875944,20180 -63687,OC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.6256136,1845 -63717,CCOC(=O)c1[nH]ncc1CN1CCN(Cc2ccc(C)cc2)C(CCO)C1,0,0.32050315,8042 -63721,COC(=O)c1ccc(COc2ccc(/C=N/O)cc2OC)o1,0,0.40480503,5442 -63747,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2cccc(SC)c2)CC1,0,0.12841669,19473 -63772,CC(C)c1ccc(NC(=O)C(c2ccccc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.2328844,12140 -63819,C/C(=N\N=C(N)N)c1cc(Cl)ccc1Cl,0,0.28506956,9497 -63825,COc1ccc(/C=C/CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.24107379,11686 -63841,COc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(N)=O)cc1,0,0.29592794,9043 -63843,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)cc1,0,0.7068295,1049 -63845,Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1,1,0.8460943,260 -63888,CCS(=O)(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.42744884,4942 -63906,CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.15601698,17411 -63917,COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1,0,0.37397537,6269 -63921,COc1ccc(OC)c(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c1,0,0.73671824,816 -63933,CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.18749146,15113 -63963,CC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.25426218,10987 -63990,S=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1ccccn1,0,0.21112888,13499 -63998,CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.27497193,9954 -63999,CCOC(=O)N/N=C\c1ccc([N+](=O)[O-])s1,0,0.43512392,4767 -64012,Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,0,0.22254816,12789 -64027,CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21,0,0.51355565,3292 -64029,COc1cccc(C(=O)Nc2cc(C)nn2Cc2ccc(F)cc2)c1,0,0.5133828,3297 -64068,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.21531649,13222 -64077,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC(O)CC1,0,0.32225496,7974 -64086,COCC(C)NCc1cc(Br)ccc1OC,0,0.2662615,10362 -64139,O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1,0,0.3165443,8211 -64153,CCC(O)C1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.3964237,5676 -64171,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,0,0.08911555,21940 -64182,CC(C)c1onc(C(=O)Nc2cccc(Cl)c2)c1[N+](=O)[O-],0,0.39172167,5783 -64187,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1,0,0.05132715,23213 -64192,CC(C)CNC(=O)C1c2ccccc2Oc2ccccc21,0,0.2805395,9688 -64205,Cc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1,0,0.21350239,13344 -64207,CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,1,0.92064095,60 -64236,O=S(=O)(c1cccc(F)c1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.24544398,11449 -64237,CC(C)S(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.17460611,16042 -64253,O=C(c1ccc(Cl)cc1)C1CCCN(C(=O)c2csnn2)C1,0,0.10759476,20895 -64259,CNC(=O)c1cc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)ccc1OC,0,0.44328272,4582 -64272,COc1ccc(/C=C/CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)cc1,0,0.37251112,6310 -64289,CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)Cc1ccccc1,0,0.21222107,13423 -64291,Cc1cc(C)n(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)n1,0,0.07480883,22570 -64306,CCCC(CCC)C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.22390328,12717 -64311,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1,0,0.21420154,13287 -64312,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.28499395,9502 -64349,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21,0,0.43365103,4801 -64351,COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC,0,0.46455145,4160 -64356,Cc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1,0,0.2775213,9832 -64375,COc1cccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)c1,0,0.38119334,6067 -64378,Fc1cccc(Cc2noc(CN3CCSCC3)n2)c1,0,0.20830357,13708 -64387,CCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O,0,0.2441353,11518 -64410,CCN1/C(=C2\OC(=S)N(C)C2=O)C=Cc2ccccc21,0,0.3731759,6290 -64413,Cc1cc(NC(=O)CCSc2ccc(Cl)cc2)no1,0,0.23069283,12288 -64416,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.13004652,19354 -64420,COc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.34132883,7292 -64428,COc1ccc2nc(N/C(N)=N/C(=S)Nc3ccccc3)nc(C)c2c1,0,0.59117,2243 -64433,COc1ccccc1CCNC(=O)Cc1cccs1,0,0.08679776,22058 -64434,O=C(Nc1ccccc1)N1CCN(CCc2ccccc2)CC1,0,0.29189694,9206 -64437,Cc1ccc(C)c(C(C)NC(=O)c2ccc(Br)o2)c1,0,0.28576246,9460 -64445,CCOc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.40716243,5393 -64480,Cc1ccccc1Oc1ccccc1N,0,0.40120512,5554 -64487,Cc1ccccc1C1=N/C(=C/c2cccnc2)C(=O)O1,0,0.44133416,4626 -64492,COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1Br,0,0.21152616,13478 -64511,Nc1nc(Cl)cc(N2CCCC2)n1,0,0.26593345,10373 -64519,O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.4170568,5153 -64520,O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2Cl)c1=O,0,0.27546945,9919 -64539,Cc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1C,0,0.30517504,8669 -64543,CNS(=O)(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)cc1C,0,0.27526933,9940 -64548,CC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.083039634,22219 -64554,COc1cccc(C(=O)Nc2cccnc2)c1OC,0,0.1904819,14905 -64558,COc1ccccc1OP(C)(=O)Nc1ccccc1,0,0.24615246,11411 -64567,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.10080579,21308 -64571,CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.7801349,565 -64576,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3CCCCC3)cc2)CC1,0,0.07693831,22478 -64588,N/C(=N/S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.20542136,13888 -64603,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.16427809,16811 -64621,CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)CC1CCC(C(=O)O)CC1,0,0.26231015,10559 -64637,COc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.46230146,4197 -64680,COc1ccc(CCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24314772,11585 -64687,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.2623913,10552 -64688,COc1ccc(Nc2ccncc2[N+](=O)[O-])cc1,0,0.29684645,9009 -64689,COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.27193472,10108 -64694,Cc1ccc(-c2nc(Cl)nc3ccccc23)cc1,0,0.71851605,954 -64721,CCOC(=O)c1sc2ncnc(N3CCN(CC)CC3)c2c1C,0,0.48449767,3789 -64763,CCOc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1,0,0.3220398,7983 -64786,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15546285,17449 -64806,Cc1ccsc1S(=O)(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.17404664,16091 -64808,CC(C)Cc1nnc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.3431721,7231 -64842,Cc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.38379407,5994 -64871,CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.10873071,20825 -64879,CCCCCC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.19988641,14234 -64880,COc1ccccc1/C=N/NC(=O)CC(=O)NCc1ccccc1,0,0.22494788,12645 -64883,Cc1nc2ccccc2n1CCN1CCOCC1,0,0.17421725,16073 -64888,CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl,0,0.29450935,9106 -64906,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.24815178,11284 -64921,COc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1,0,0.79733104,481 -64943,COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.4590095,4261 -64963,CCCCN(C)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.12829791,19485 -64965,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(O)cc1C(=O)O,0,0.085982166,22091 -64968,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1C,0,0.22277382,12774 -65029,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1cccs1,0,0.44102567,4633 -65042,CCOC1OC(=O)C(Cl)=C1Nc1cc(C)ccc1C,0,0.5236478,3115 -65047,CCn1c(=O)c2cc(C(=O)Nc3ccccc3OC)sc2c2ccccc21,0,0.64336514,1640 -65077,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C,0,0.74070793,787 -65079,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.0881829,21985 -65127,COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1O,0,0.4889036,3700 -65131,c1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1,0,0.64521563,1613 -65141,Cc1csc(Nc2ccccc2)[n+]1C,0,0.2814889,9649 -65169,Cc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O,0,0.13901025,18646 -65212,O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1,0,0.24268149,11608 -65213,Fc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.48713043,3733 -65229,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.16825826,16517 -65232,C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.15651406,17373 -65241,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1,0,0.0711041,22717 -65254,Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccc(F)cc1)C(=O)N2,0,0.16110532,17067 -65256,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,0,0.16307856,16916 -65261,COc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.32498273,7874 -65273,O=C(NCCOc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.2481304,11285 -65283,C=CCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.25422594,10990 -65309,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,0,0.38918397,5862 -65318,CCOC(=O)c1c(C)n(CC(O)CN(CC)CC)c2cc(Br)c(OC)cc12,0,0.5048107,3428 -65334,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)ccc21,0,0.29746282,8979 -65366,Cc1cc(N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.6246201,1858 -65369,CN(C)CCCOC(=O)c1sc2ccccc2c1Cl,0,0.30001807,8869 -65373,Cc1nnc(NC(=O)CSc2nc(CC(C)C)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.22293241,12760 -65422,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O,0,0.08880698,21956 -65425,Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1,0,0.5041827,3436 -65435,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccs1,0,0.23460422,12029 -65451,COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1,0,0.42528915,4989 -65457,COc1ccc(Cc2nc3ccccc3n2C)cc1,0,0.50007755,3505 -65472,CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1,0,0.19223157,14767 -65481,CC(=O)Nc1ccc(Br)c2ccccc12,0,0.32824793,7749 -65496,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccccc1F,0,0.36584812,6524 -65579,Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)c2ccccc21,0,0.34956267,7016 -65581,Cc1ccccc1NS(=O)(=O)CCCCC(Cl)(Cl)Cl,0,0.5198022,3174 -65623,COc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC,0,0.35062146,6980 -65638,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1,0,0.3516512,6946 -65647,COc1cc(C(=S)N2CCOCC2)cc(OC)c1O,0,0.28022838,9707 -65670,O=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,0,0.620981,1903 -65719,CCC(C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21,0,0.83513093,302 -65754,COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1,0,0.8971824,99 -65755,CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1cccc(F)c1,0,0.14454105,18246 -65776,Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.3147196,8276 -65797,CCOC(=O)c1cnc(SCC(=O)N2CCOCC2)nc1N,0,0.07699602,22469 -65847,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.12566286,19656 -65851,Cc1cc2cccc(C)c2nc1SCC(=O)NCC1CCCO1,0,0.37923634,6130 -65866,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)CCC(=O)O,0,0.15665306,17361 -65910,CCCS(=O)(=O)N1CCN=C1SCc1cccc(C)c1,0,0.19339712,14688 -65912,COc1cc(C(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc(OC)c1OC,0,0.5539866,2706 -65949,N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1,0,0.37212524,6320 -66009,Cc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.110791855,20677 -66015,CCN(CCn1cccn1)Cc1nc(-c2ccccc2)no1,0,0.15779668,17283 -66034,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C,0,0.27539632,9927 -66054,CNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12832838,19482 -66065,Cc1cccc(-n2cc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(-c3cccc(F)c3)n2)c1,0,0.66035455,1455 -66087,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccnc1,0,0.25862357,10742 -66107,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1,0,0.2097423,13598 -66122,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cnn(CC)c2)C1,0,0.23040353,12308 -66163,Nc1ccc2nc(CCCC(=O)O)[nH]c2c1,0,0.20183195,14112 -66185,CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O,0,0.17418367,16077 -66191,COc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.26254064,10545 -66208,COc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21048123,13552 -66217,CCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.15108599,17753 -66223,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1,0,0.6973165,1125 -66241,CCn1cnc2sc(C(=O)Oc3cccc(C)c3)c(C)c2c1=O,0,0.35363245,6893 -66280,CCCCCCNC(=O)Cc1ccc(Br)cc1,0,0.39234513,5770 -66294,OC1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCC2,0,0.39183357,5781 -66296,CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23058486,12298 -66299,COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.51945037,3181 -66309,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)n1,0,0.1603534,17110 -66311,O=C(c1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.42099068,5078 -66314,CCCCCCNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.45145324,4407 -66317,NC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.2365127,11915 -66366,CN1CCN(C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1,0,0.16339007,16879 -66368,O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.47746396,3926 -66373,CC1CCCN(C(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)C1,0,0.05141677,23211 -66388,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21,0,0.12142287,19985 -66395,Cc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.15859564,17228 -66404,CCOc1ccc(OCC)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.19987123,14235 -66420,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1ccc(OC)c(OC)c1,0,0.37854698,6152 -66426,O=C(O)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.25401044,11002 -66434,CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.21321808,13359 -66447,Cc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.49400976,3603 -66469,Cc1cc(C)cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1,0,0.22732005,12488 -66484,CC(=O)c1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1,0,0.12813675,19493 -66489,O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.31835714,8130 -66493,CC(CCn1cccn1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.26583338,10376 -66510,O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1,0,0.334846,7522 -66576,Cc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,0,0.17220536,16224 -66590,Cc1cccc(C)c1NC(=S)N(CCCN1CCCCC1)Cc1ccco1,0,0.19309433,14711 -66629,CCOc1cc(C(=O)Nc2ccncc2)cc(OCC)c1OCC,0,0.2675667,10292 -66631,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,0,0.2527493,11085 -66681,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C)o2)CC1,0,0.26957557,10228 -66695,COc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.23402716,12062 -66717,COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1,0,0.30065095,8851 -66738,CC(=O)Nc1ccc(OCCC[n+]2ccccc2)cc1,0,0.20799117,13733 -66757,Cc1nc(-c2ccc(C(=O)NCCO)cc2)cs1,0,0.12968782,19389 -66759,COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.21363924,13330 -66803,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.34948188,7019 -66805,COc1ccc([C@@H](C)NC(=O)CCc2nnc(-c3cc(C)on3)o2)cc1,0,0.10056885,21331 -66811,CCc1cc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n(C)n1,0,0.08468056,22156 -66835,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1C,0,0.35127622,6957 -66840,CCc1ccc(C(=O)NNC(=O)OC)cc1,0,0.14566238,18151 -66858,C=CCC(=O)NC(C)c1cnn(-c2ccccc2C)c1C,0,0.16857886,16492 -66917,O=[N+]([O-])c1ccn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)n1,0,0.66286033,1429 -66927,CCOC(Cn1ccc(=O)[nH]c1=O)OCC,0,0.100975566,21291 -66938,CC(C)CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO,0,0.296694,9016 -66957,COC(=O)c1nn(-c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.62235236,1888 -66966,CCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.28244692,9607 -66977,Brc1ccccc1OCCCCCN1CCOCC1,0,0.46050942,4233 -66979,CCc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.60537755,2079 -66994,Cc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1,0,0.090851255,21839 -67007,CCOC(=O)NC(C)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08294083,22221 -67027,CCN(CC)CCNCc1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1,0,0.3851938,5946 -67044,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1,0,0.18993318,14944 -67050,Cc1cccc(N2C(=O)CC(c3ccc(F)cc3)C3=C2COC3=O)c1,0,0.6449674,1617 -67052,CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1,0,0.21299587,13373 -67054,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1,0,0.11011169,20722 -67080,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)c1C,0,0.12735589,19547 -67081,Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2n1,0,0.38488582,5955 -67101,Cc1cc(C)c(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1,0,0.29580343,9049 -67126,CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.27638152,9876 -67170,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)c1,0,0.10104888,21285 -67171,Cc1ccsc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.14694296,18072 -67184,Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1,0,0.37905535,6135 -67214,COc1ccc(Cl)cc1NC(=S)Nc1cccc(C)c1,0,0.44146377,4623 -67225,Cc1cc(Cc2cc(C)c(N)cc2C)c(C)cc1N,0,0.7974508,478 -67272,CSc1ccccc1NC(=O)c1ccccc1C,0,0.2786538,9778 -67285,O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.21512923,13230 -67295,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.6009387,2138 -67302,COc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1,0,0.3819328,6045 -67310,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(C)(=O)=O)cc1OC,0,0.23010004,12336 -67323,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)O,0,0.37194815,6328 -67337,Cc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(N)n1,0,0.29625365,9032 -67354,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1,0,0.43251893,4827 -67363,COc1cccc(OC)c1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.7094291,1024 -67389,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC,0,0.09501506,21621 -67399,COCCSc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.32311988,7947 -67406,CCOc1ccccc1NC(=O)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.4047315,5443 -67449,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.21770321,13081 -67451,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl,0,0.17390853,16099 -67490,COc1ccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1OC,0,0.38943142,5853 -67496,COc1cccc(C(=O)C2CCCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1,0,0.16992591,16396 -67509,COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c(OC)c1,0,0.28967857,9303 -67530,CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO,0,0.23288062,12141 -67568,CCn1cc(CN2CCCC(C(=O)c3sccc3C)C2)cn1,0,0.2058671,13862 -67573,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(CCCn2cccn2)CC1,0,0.27133232,10142 -67580,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)COC)CC1,0,0.29612145,9036 -67604,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C(C)C)no2)c1,0,0.08770696,22008 -67609,CCn1ccnc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.35551736,6831 -67610,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1cnc(C)c1,1,0.30849698,8532 -67619,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.19799004,14366 -67655,COc1ccc(-c2[nH]ncc2CN2CCCC(C(=O)c3cccc(OC)c3)C2)cc1,0,0.50298107,3456 -67692,COc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.2884464,9344 -67710,Cc1ccc(O)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.28830457,9353 -67713,Cc1cc(OCC(=O)NC(C)C)ccc1Cl,0,0.19587363,14501 -67714,CCC(C)(C)C(=O)Nc1cccc(Cl)c1C,0,0.2813541,9658 -67762,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12,1,0.88969946,118 -67771,CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1,0,0.60747254,2055 -67804,COCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C(C)C,0,0.22589871,12574 -67825,CC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12,0,0.13409841,19036 -67833,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.074044235,22617 -67834,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.09650469,21540 -67934,CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.3583244,6735 -67967,Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cccc1[N+](=O)[O-],0,0.24330671,11569 -67971,COc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1,0,0.31645003,8219 -68009,COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.48649332,3749 -68017,CCOc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.12588863,19644 -68043,Nc1cccc(CN2CCCC2)c1,0,0.202566,14070 -68064,CC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.4113095,5284 -68087,Cc1ccc(SCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.066490866,22866 -68103,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.33397326,7548 -68104,Cc1cc(NN)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.44091892,4636 -68127,O=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccccc1F,0,0.38111204,6073 -68143,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=NCc1ccncc1,0,0.2561201,10889 -68172,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.41302633,5244 -68173,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,0,0.3242721,7901 -68180,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1cccs1,0,0.17912255,15733 -68200,COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl,0,0.4375921,4715 -68207,CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.49271253,3631 -68212,Cc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C,0,0.3441728,7194 -68214,O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1,0,0.080847725,22304 -68218,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1OC,0,0.19627163,14478 -68226,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)c1C,0,0.30271924,8768 -68237,COc1ccc(S(=O)(=O)N2CCC(O)(c3cccnc3)CC2)cc1OC,0,0.24280295,11600 -68256,COc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1,0,0.6163535,1959 -68262,CCOc1ccc(NC(=O)CSc2ccccc2N)cc1,0,0.29452664,9103 -68289,O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br,0,0.4499405,4445 -68290,COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1cccc(C(=O)O)c1,0,0.6283324,1822 -68307,O=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCC1,0,0.18351418,15427 -68311,CCCc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.2399471,11743 -68329,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09170855,21794 -68330,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.10114304,21279 -68332,COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1,0,0.26042002,10656 -68351,COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(OC)cc4)no3)C2)cc1,0,0.44451877,4555 -68353,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.19140002,14836 -68356,Cc1nnc(SCC(=O)O)o1,0,0.13265549,19149 -68365,O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.16862191,16491 -68372,O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16297044,16923 -68380,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1,0,0.40679818,5405 -68395,CCCn1nc(Oc2nc(NC(C)C)nc(N(C)C)n2)ccc1=O,0,0.18544698,15280 -68405,OCCNCc1cccc(Br)c1,0,0.24657345,11379 -68418,CCNC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.19012217,14932 -68425,COCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.099140316,21411 -68449,CCCCSCCCNC(=O)Nc1ccc(CC)cc1,0,0.31039813,8457 -68466,O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1,0,0.4411872,4630 -68472,Cc1ccc(CC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.20015715,14217 -68493,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3)ccc21,0,0.39958715,5601 -68541,CCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1,0,0.11534936,20398 -68545,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.20499493,13912 -68558,CCCCSCCCNC(=O)Nc1ccc(C)c(C)c1,0,0.27046177,10178 -68566,O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1cccnc1,0,0.5354184,2971 -68577,C=CCN1C(=O)C(Cc2cccc(Cl)c2)SC1=Nc1ccc(C(=O)O)cc1,0,0.44740587,4503 -68581,COc1cccc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)c1,0,0.105383284,21045 -68584,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.069564074,22762 -68592,O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.2138533,13317 -68610,Cc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1,0,0.26353595,10493 -68612,C=CCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.60178816,2124 -68626,Cc1cccc(C(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.16278473,16933 -68637,C/C(=C\c1ccccc1)C(=O)Nc1nccs1,0,0.41346493,5236 -68646,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,0,0.14790092,17993 -68648,CCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1ccccc1,0,0.15805818,17260 -68649,CCCCC(=O)NCc1ccccc1Cl,0,0.18940695,14978 -68656,CCOC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.09421751,21667 -68677,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12560917,19660 -68701,O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.27974662,9726 -68702,CCC(C)(C)NC(=O)c1ccccc1Oc1ccccc1,0,0.3170071,8188 -68704,Brc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1,0,0.5100426,3347 -68714,CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.15433979,17530 -68720,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.1329804,19127 -68736,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2F)CC1,0,0.16695715,16611 -68746,CNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC)ccc12,0,0.34603694,7136 -68757,NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.124426074,19756 -68769,C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.41314942,5241 -68776,Cc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.26477796,10422 -68788,CCCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.08353741,22199 -68850,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.39129052,5796 -68859,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2C)cc1,0,0.65195465,1548 -68878,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1=O,0,0.1844556,15348 -68879,C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O,0,0.18026105,15673 -68880,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(Cl)cc1,0,0.16764541,16560 -68886,CCCNS(=O)(=O)c1cc(Cl)ccc1OC,0,0.23567456,11969 -68895,Cc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.17007597,16383 -68908,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccncc2)no1,0,0.35913545,6708 -68911,COc1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1,0,0.79163265,519 -68939,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.40796244,5373 -68943,Fc1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.28237557,9611 -68950,Brc1ccccc1OCCCN1CCCCCC1,0,0.2645689,10434 -68953,O=[N+]([O-])c1ccccc1Oc1ccc(C(F)(F)F)cn1,0,0.30026114,8861 -68966,O=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1,0,0.2657693,10379 -68976,COc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.14482145,18218 -68984,CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,0,0.4900355,3679 -68988,CC(C(=O)NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.18348019,15428 -68993,C=CCN(CC=C)CCCOc1ccc(Br)cc1Cl,0,0.34736103,7087 -69007,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)NCc1ccccc1,0,0.49515378,3583 -69040,Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.5194702,3179 -69093,Cc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.13230658,19169 -69114,CC(C)CC(=O)NNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.24224341,11631 -69149,COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O,0,0.22302426,12756 -69163,Cn1c(-c2cccs2)nc2ccccc21,0,0.34429222,7190 -69170,CCS(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.12526667,19696 -69171,C=CCc1cc(C=O)cc(OC)c1OCc1ccc(C(=O)O)cc1,0,0.55108756,2738 -69178,O=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1,0,0.31400776,8303 -69193,CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.16070388,17091 -69199,CCc1sc(NC(C)=O)nc1-c1ccccc1,0,0.39846444,5627 -69205,O=C1CCCC/C1=C/NCc1ccc(F)cc1,0,0.43904555,4678 -69207,CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1,1,0.08305528,22218 -69213,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.2527973,11083 -69216,Cc1cccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.1793259,15725 -69226,Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1,0,0.4132136,5239 -69230,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1,0,0.14333832,18327 -69264,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.22756988,12477 -69287,CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.42666107,4957 -69288,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S,0,0.16930462,16438 -69325,CCC(=O)N1CCN(c2cc(NCC3CCCO3)c(F)cc2[N+](=O)[O-])CC1,0,0.1299597,19363 -69329,COc1cc(OC)cc(C(=O)NC(C)c2ccc(Br)cc2)c1,0,0.3723999,6312 -69330,O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.23192519,12207 -69334,COC(=O)C1CCN(C2CC(=O)N(c3cc(C)cc(C)c3)C2=O)CC1,0,0.20913139,13645 -69339,COc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cn1,0,0.5086955,3376 -69351,CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.12843108,19470 -69356,CCOCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.20719366,13780 -69412,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.27331388,10036 -69416,Cc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1C,0,0.37945423,6122 -69417,Cc1ccccc1NC(=S)NCC1CCN(C(C)c2ccccc2)C1,0,0.23367664,12093 -69424,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCCCC1,0,0.2029571,14040 -69447,CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.35794303,6753 -69454,CCOC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.4934163,3613 -69472,O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl,0,0.73849297,800 -69481,O=C(c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1,0,0.28971896,9299 -69491,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.07824451,22422 -69495,CCC(CC)NC(=O)c1cccc(Br)c1,0,0.20333129,14021 -69508,Cc1ccc(CC(=O)Nc2cccnc2)cc1,0,0.15516013,17477 -69511,COc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1,0,0.21844842,13033 -69512,CC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.19626921,14479 -69522,CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.4215791,5061 -69523,CCN(CC)CCOc1ccccc1C(C)=O,0,0.26198274,10572 -69533,CC(C)(C#N)NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.46386936,4174 -69541,CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.26561227,10386 -69554,COc1cccc(N2CCN(c3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CC2)c1,0,0.23948845,11766 -69574,Cc1ccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1,0,0.42320436,5028 -69575,CCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21,0,0.4647355,4157 -69584,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.14514859,18192 -69585,NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15552919,17446 -69591,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.21839195,13037 -69599,CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)cc1,0,0.27087688,10163 -69602,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(OC)OC)CC2)cc1,0,0.2665934,10341 -69604,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(OC)cc2)CC1,0,0.2938664,9138 -69613,COC(=O)C(NC(=O)CSc1nc(N)cc(=O)[nH]1)c1ccccc1,0,0.109442316,20777 -69614,CCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.19952673,14263 -69632,Cc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C,0,0.3022986,8783 -69637,COc1ccc(C2CCCN2C(=S)Nc2c(C)cccc2C)cc1OC,0,0.30297902,8755 -69643,COc1cccc(CNCCO)c1OCc1ccccc1,0,0.33213422,7619 -69648,CCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1,1,0.2527374,11086 -69656,CC(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.14439972,18256 -69658,COc1ccccc1/C=C/C(=O)NCc1ccccn1,0,0.110457756,20701 -69663,COc1ccc(Cl)cc1C(=O)NC(C)C,0,0.19523536,14556 -69668,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccccc1O,0,0.27360237,10022 -69675,CCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.20263088,14064 -69706,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.49197462,3645 -69723,Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1,1,0.88249534,136 -69726,Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.8377531,293 -69730,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.073999934,22618 -69774,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)cc1,0,0.42548126,4985 -69775,COC(CNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1)OC,1,0.36822864,6446 -69781,COc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12,0,0.2203984,12924 -69782,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C,0,0.26007855,10674 -69784,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O,0,0.64486533,1618 -69796,CSc1ccccc1C(=O)Nc1c(C)cccc1C,0,0.17009091,16382 -69825,O=C(c1c(F)cccc1F)N1CCN=C1SCc1ccccc1,0,0.20824507,13710 -69832,O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1Cl,0,0.3808181,6087 -69853,C=CCOc1ccc(Cl)cc1CNC1CCCC1,0,0.22749133,12481 -69858,CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1,0,0.1614216,17038 -69864,Cc1ccnc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.1207807,20025 -69867,O=C(/C=C\Nc1ccc(Cl)cn1)c1ccc(Br)cc1,0,0.74638045,757 -69889,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,0,0.25657588,10865 -69909,CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.66049945,1453 -69937,O=C(NC(=S)Nc1ccccc1F)c1ccc(Br)o1,0,0.2628453,10532 -69946,O=C(NCc1ccccn1)c1cc(Br)ccc1Cl,0,0.17044343,16358 -69960,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,0,0.47876817,3903 -69961,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)=C(O)C1,0,0.29191387,9204 -69968,S=C(NCC1COc2ccccc2O1)Nc1ccccc1,0,0.37409917,6266 -70001,CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.2251167,12627 -70015,CN1C(=O)/C(=N\OC(=O)c2ccccc2Cl)c2ccccc21,0,0.30133125,8825 -70107,Nc1nc(-c2ccco2)nn1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.2192322,12991 -70110,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.26400763,10465 -70123,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OC)c2)c1,0,0.28280038,9596 -70130,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.3612899,6652 -70142,CC(C)C(=O)NCCc1nc2ccccc2n1CCc1ccccc1,0,0.26041976,10657 -70150,CCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)c2ccccc21,0,0.41334525,5238 -70157,CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,1,0.19193031,14797 -70162,O=C(Nc1cccc(Cl)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.17306362,16160 -70178,Cc1ccc(N=C2c3ccccc3C(=O)C2[N+](=O)[O-])cc1C,0,0.6201661,1910 -70194,CCOc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.13438267,19009 -70198,COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br,0,0.20727332,13774 -70201,S=C(Nc1ccccc1)Nc1ccc(Br)cc1,0,0.34125993,7294 -70234,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1,0,0.06093312,23016 -70243,O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O,0,0.101253875,21268 -70248,O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.48556325,3770 -70252,O=C(/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.14222099,18406 -70267,CC(=O)NC(CC(=O)O)c1ccc(F)cc1,0,0.11439249,20458 -70268,COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)ccc1O,0,0.4677957,4102 -70279,NS(=O)(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.19948712,14269 -70286,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1,0,0.43025342,4880 -70297,CCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.2839535,9544 -70315,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1,0,0.4077772,5378 -70345,Cc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1,0,0.5382342,2932 -70365,NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.17682722,15887 -70366,Cc1cc(=O)[nH]c(NCCO)n1,0,0.19165638,14815 -70369,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.4841968,3794 -70375,CC(=O)Oc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,0,0.51441896,3280 -70377,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccccc1,0,0.0788975,22389 -70379,Cc1c(Cl)cccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.13138892,19245 -70385,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccncc2)c(C)c1,0,0.120566994,20039 -70390,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)c1,0,0.113925256,20494 -70391,COc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.24771729,11312 -70405,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2)CC1,0,0.091860436,21788 -70407,O=C(O)C(c1ccccc1)N1CCCCC1,0,0.20012046,14220 -70449,COC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.40371343,5481 -70482,O=C(O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.12254293,19906 -70491,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.6428258,1645 -70495,COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1,0,0.118410885,20201 -70497,Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1,0,0.29750246,8977 -70507,CCN=C1SC(C(=O)Nc2ccc(OC)cc2)CC(=O)N1CC,0,0.09420722,21668 -70523,O=C(NCCO)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.11891634,20164 -70539,O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1O,0,0.4508642,4424 -70553,O=C(O)CCn1c(CO)nc2ccccc21,0,0.13364674,19075 -70562,CCc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.22913235,12390 -70571,CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)[nH]c1=O,0,0.221846,12839 -70587,CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O,0,0.61482257,1974 -70597,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23034635,12316 -70599,COc1ccc(C2Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)O)cc1,0,0.57477665,2435 -70608,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1,0,0.13845909,18680 -70613,O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1,0,0.4551936,4333 -70616,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.19543068,14540 -70620,CCOCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14984818,17855 -70667,COc1cc(OC)cc(C(=O)NNC(=O)CCc2ccccc2)c1,0,0.123540476,19826 -70682,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1,0,0.25379977,11020 -70696,COc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)O)n2)cc1,0,0.39498124,5705 -70735,Oc1c(Cl)cc(Cl)cc1CNn1cnnc1,0,0.3093056,8506 -70757,Cc1c(Cl)c(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.35430378,6870 -70770,CC(=O)c1sc(N/N=C\c2ccccc2O)nc1C,1,0.69696075,1133 -70784,CCOC(=O)CON1C(=O)C(=O)N(OCC(=O)OCC)C2CCCCC21,0,0.10977486,20743 -70793,CC1CCC(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)CC1,0,0.13365601,19073 -70808,O=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1,0,0.1894877,14973 -70810,O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.33200464,7623 -70813,CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1,0,0.14066935,18508 -70814,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN,0,0.43754438,4718 -70815,O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.30415958,8709 -70828,O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccccc1C(F)(F)F,0,0.32738757,7781 -70845,Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1,0,0.34691587,7108 -70846,S=c1nc(-c2cccc(Cl)c2)[nH][nH]1,0,0.2914691,9225 -70849,Cc1cc(C)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.53491116,2980 -70850,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC,0,0.5101088,3346 -70852,Cc1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.35649055,6792 -70856,COc1ccc(CNCCNC(=O)c2cccs2)c(OC)c1OC,0,0.2979954,8953 -70863,COCCNC(=O)c1cc2sccc2n1C,0,0.16198185,16996 -70875,Cn1cc([N+](=O)[O-])c(C(=O)NCC(=O)O)n1,0,0.19159487,14819 -70877,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O,0,0.6754919,1314 -70879,Nc1ccc(Br)cc1C(NCC(=O)O)c1ccccc1,0,0.3476872,7077 -70887,O=C(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1,0,0.15972522,17155 -70948,COc1ccc(CCNC(=O)c2ccccc2Cl)cc1OC,0,0.29653507,9024 -70952,CCOC(=O)Cc1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1,0,0.10679753,20959 -70966,O=C(c1cc(-c2ccccc2)on1)N1CCCc2ccccc21,0,0.5985099,2168 -71006,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.17248765,16206 -71011,CCOc1ccc(C(NC(C)=O)c2ccc(OC)c(OC)c2)cc1,0,0.27746534,9834 -71018,CCc1ccccc1NC(=S)N1CCC(NC(=O)c2ccc(OC)cc2)CC1,0,0.15445818,17524 -71023,CCCn1nnnc1NCc1ccc(Cl)cc1Cl,0,0.3667775,6490 -71026,COC(=O)N1CCCc2cc(C)ccc21,0,0.16726737,16586 -71037,O=C1C2CCCN2C(c2ccco2)N1c1ccc(F)cc1,0,0.27439043,9986 -71044,CCOc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.1240149,19789 -71060,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1,0,0.34766734,7078 -71068,CCOC(=O)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.11950441,20122 -71081,Cc1cc(C)c(NC(=O)C2CCC(=O)N2)c(C)c1,0,0.11993559,20089 -71085,CN(C)CCNc1c(N)c(=O)oc2ccccc12,0,0.3914176,5790 -71093,CCOc1ccc(-c2cc(C)[n+](CCO)c(-c3ccc(OCC)cc3)c2)cc1,0,0.84113455,278 -71110,CCc1ccc(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)cc1,0,0.54921615,2778 -71126,CC(=O)Nc1ccccc1NC(=O)c1ccccc1,0,0.19520272,14560 -71150,Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.7041058,1068 -71161,CCCC(c1nnnn1C(C)(C)C)N1CCN(c2ccccc2)CC1,0,0.22231792,12802 -71179,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1,0,0.121386595,19988 -71180,CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2ncnc2N1,0,0.17980285,15699 -71217,CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCN(Cc2ccccc2)CC1,0,0.46225387,4198 -71230,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0,0.18178071,15560 -71237,COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1,0,0.8421308,272 -71238,CCCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O,0,0.1272458,19553 -71292,Cc1c(-n2c(-c3ccccc3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.3680684,6454 -71296,CSc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1,1,0.7115701,1007 -71298,NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.2688414,10248 -71330,CC(C)(C)c1csc(N/N=C/c2cccnc2)n1,0,0.40005517,5589 -71335,Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.34188706,7275 -71338,Cc1sc2ncnc(SCC(=O)NC(C)(C)C)c2c1C,0,0.43011832,4881 -71349,CC(=O)Nc1ccccc1C(=O)OCc1ccccc1F,0,0.17153226,16279 -71384,COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,0,0.15341295,17596 -71416,O=C(NCCCO)c1cc2ccccc2[nH]1,0,0.19919193,14297 -71425,COc1cccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.2673191,10306 -71427,NC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.2309885,12265 -71436,CCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.19510195,14565 -71454,CCc1cccc(C)c1NC(=S)NCC1CCN(c2ccc(OC)cc2)C1,0,0.4500521,4441 -71463,CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.46061894,4229 -71465,CC1CC(C)CN(C(=O)Cn2cc(C=O)c3ccccc32)C1,0,0.24049395,11722 -71478,CCC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.13360244,19077 -71482,COc1ccc(NC2=C3CC(C)CC=C3N(c3ccc(OC)cc3)C2=O)cc1,0,0.7691999,618 -71488,CCCCC(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.21640225,13155 -71497,COC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.38207692,6040 -71508,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccccc1,0,0.218708,13014 -71519,COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1,0,0.1476886,18014 -71554,COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.12993185,19367 -71595,COc1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1,0,0.088011354,21994 -71636,CC(C)(C)NC(=O)Cn1c(=O)n(CC(=O)NC(C)(C)C)c2ccccc21,0,0.13237964,19162 -71652,O=C(O)C(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.34249294,7255 -71658,O=C(NCc1cccc(Cl)c1)C1CCCO1,0,0.21182726,13458 -71666,COc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1OC,0,0.13625678,18864 -71670,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(OC)c3)ccc21,0,0.27954113,9737 -71680,Cc1ccc(C)c(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.24747945,11330 -71694,Cc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.15648769,17376 -71714,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1,0,0.18174557,15565 -71716,N/C(=N\OC(=O)c1cccnc1)c1ccc(Cl)cc1Cl,0,0.26951608,10232 -71717,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccnc1,0,0.10214622,21229 -71723,CCOc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.24899311,11248 -71734,CCCn1nnnc1NC(=O)c1cc(Br)ccc1OC,0,0.18588328,15247 -71736,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,0,0.2078369,13740 -71745,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(OC)cc1Cl,0,0.07878602,22394 -71750,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C(C)=O)c1,0,0.077506,22450 -71777,Cc1cc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)cc1Br,0,0.7622486,667 -71779,C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1,0,0.34757015,7082 -71789,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1,1,0.84870046,246 -71796,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2F)c1,0,0.23609462,11946 -71800,COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.291562,9221 -71817,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1,0,0.10285792,21186 -71832,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.19099955,14864 -71851,CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1,0,0.20848978,13693 -71874,COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(O)c1,0,0.15693058,17341 -71910,Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O,0,0.63548774,1735 -71917,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCc2ccccc2C1,0,0.16297878,16921 -71951,CNC(=O)c1c(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)sc2c1CCCC2,0,0.8046824,437 -71963,C=CCn1c(O)c(/C(C)=N/NC(=S)Nc2ccccc2)c(=O)[nH]c1=O,0,0.08995382,21889 -72002,Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccccc1,0,0.83613783,298 -72015,COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.5391174,2918 -72016,Cn1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21,1,0.7311987,853 -72061,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1,0,0.16235565,16970 -72120,O=C(O)c1cc(N=Nc2c(O)ccc3ccccc23)cc(C(=O)O)c1,0,0.55706507,2673 -72125,CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,1,0.58560866,2301 -72128,Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O,0,0.2458206,11426 -72136,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.12707505,19564 -72146,NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.39263245,5765 -72165,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1,0,0.46673772,4117 -72201,CC(=O)c1ccccc1NC(=O)CN1C(=O)CS/C1=C\c1nc(-c2ccc(C)cc2)cs1,0,0.7911915,521 -72230,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.25582066,10902 -72232,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1,0,0.3981686,5635 -72236,N#Cc1cccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)c1,0,0.13556097,18917 -72255,O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.73523265,822 -72258,COc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1,1,0.6386089,1697 -72262,N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(Cl)cc2)n1,1,0.507071,3401 -72274,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2)s1,0,0.07896186,22386 -72302,COc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.22173285,12849 -72307,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.37128103,6351 -72317,COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2C)c1,0,0.13788791,18723 -72327,CS(=O)(=O)NN1C(=O)c2ccccc2NC12CCCC2,0,0.09062397,21853 -72334,COC(=O)COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1,0,0.27008173,10197 -72367,CCc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.34120852,7297 -72388,CCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.5491792,2780 -72392,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.16014932,17126 -72408,CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2665113,10343 -72433,Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.048659064,23258 -72508,CC1(C)CC2CN(C(=O)Cc3ccccc3)C(C)(C2)C1,0,0.17455892,16044 -72511,CN(Cc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.15994574,17140 -72533,CC(C)c1ccc(CN2CC(C(=O)Nc3ccccc3)CC2=O)cc1,0,0.17084533,16332 -72544,Cn1c(O)c(C=Nc2ccc(N3CCOCC3)cc2)c(=O)n(C)c1=S,0,0.58381164,2323 -72547,CC(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.34098414,7306 -72564,Nc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1,0,0.276565,9870 -72584,COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)C)c1,0,0.2278708,12464 -72603,O=S(=O)(Cc1ccccc1Cl)NCCc1ccccc1,0,0.30620924,8630 -72609,CC(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.14459793,18242 -72620,CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.12778383,19516 -72623,CCS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.25781894,10787 -72629,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl,0,0.3053233,8663 -72630,CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.39082947,5814 -72651,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c1,0,0.46583834,4134 -72653,CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.3893678,5856 -72672,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1,0,0.2930113,9169 -72678,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1,0,0.118082866,20216 -72718,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.22870433,12417 -72734,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(C)C)S(C)(=O)=O,0,0.16385423,16842 -72764,Oc1cccc(C(O)CNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1,1,0.8346848,306 -72768,CCOc1ccccc1Oc1coc2cc(OCC(=O)O)ccc2c1=O,0,0.31797463,8154 -72777,O=C(O)c1cccc(-n2c(-c3cnccn3)n[nH]c2=S)c1,0,0.13652462,18841 -72800,CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1,0,0.57406425,2452 -72811,COc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.17706501,15876 -72816,O=C(O)Cc1ccc(NC(=O)c2cnccn2)cc1,0,0.15474266,17504 -72826,CC(C)CNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.31019518,8468 -72841,Fc1cccc(COc2ccccc2C(=S)N2CCCC2)c1,0,0.30309656,8751 -72845,COc1cc(CNCCCCO)ccc1OCc1ccccc1F,0,0.4023407,5520 -72849,CCNC(=S)NCc1ccc(OC)c(OC)c1,0,0.12926291,19425 -72856,Cc1cc(OCCCn2ccnc2)cc(C(C)C)c1,0,0.3937597,5736 -72868,CC(C)C(=O)Nc1ccc(Br)cc1Cl,0,0.23231854,12183 -72872,O=C(CC1NCCNC1=O)Nc1cccc([N+](=O)[O-])c1,0,0.07862884,22403 -72917,CCCCC(=O)Nc1ccccc1CC,0,0.17675743,15893 -72925,NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,0,0.10690167,20946 -72947,COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1,0,0.2991955,8901 -72994,O=C(CSc1ccc(F)cc1)NC1CCCCC1,0,0.15964812,17161 -73003,N#CC1=C(N)NC(=S)C(C(N)=O)C1c1ccc(Cl)cc1Cl,1,0.53769934,2940 -73017,C=CCNC(=S)N(C1CCCCC1)C1CCCCC1,0,0.16043134,17103 -73052,COc1ccccc1NC(=O)c1c(Br)cnn1C,0,0.19645813,14466 -73068,CC1(C)CC(NC(=O)c2ccncc2)CC(C)(C)N1O,0,0.1322471,19175 -73096,CCOC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1,0,0.18088788,15628 -73102,COc1ccc(NC(=S)NCc2cccnc2)cc1OC,0,0.18911122,14998 -73103,C=CCn1c(-c2cccc(OC)c2OC)n[nH]c1=S,0,0.14716975,18058 -73109,COc1cccc(NC(=O)N2CCCC2)c1,0,0.12199434,19948 -73114,CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.46728063,4106 -73121,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1OC,0,0.45985898,4242 -73145,O=C1CCCN1S(=O)(=O)c1ccccc1,0,0.14894317,17929 -73150,CCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1,0,0.20962757,13604 -73152,COc1ccccc1OCC#CCN1CCCC1,0,0.2241113,12707 -73157,CCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.40903822,5346 -73164,CCCNC(=O)Nc1ccsc1C(=O)OC,0,0.16141795,17039 -73171,Cc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-],0,0.30846915,8534 -73191,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1,0,0.36998978,6393 -73192,CCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.2149455,13242 -73202,Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,0,0.12395412,19795 -73203,COc1cccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.45599222,4316 -73244,Cc1ccc(NC(=O)N2CCCC2)cc1Cl,0,0.16958317,16423 -73250,O=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.5469664,2807 -73274,COCCNC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1,0,0.17771536,15834 -73283,COc1ccc(C)cc1-n1c(C)cc(C=O)c1C,0,0.6216028,1898 -73285,CN(C(=O)COc1ccc(Br)cc1Cl)C1CCCCC1,0,0.2281425,12445 -73297,Fc1ccc(NC(=S)N2CCOCC2)cc1Cl,0,0.10324717,21166 -73302,O=[N+]([O-])c1cccc(NC(=S)N2CCOCC2)c1,0,0.116617754,20307 -73320,COc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1,0,0.08924222,21934 -73321,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.15216716,17679 -73323,CCOc1ccc(C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.25507453,10939 -73347,CCNS(=O)(=O)c1ccc(NC(=O)CC(C)c2ccccc2)cc1,0,0.1703244,16366 -73357,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.33937547,7360 -73358,Cc1cc(NC(=O)c2cccs2)ccc1NC(=O)Cc1ccccc1,0,0.28066748,9681 -73398,O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1,0,0.2414318,11670 -73408,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Cl,0,0.33919436,7364 -73412,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccncc1,0,0.17106387,16320 -73444,Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)c1,0,0.71284443,997 -73458,CCn1cc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cn1,0,0.22404829,12711 -73480,COc1ccc(CNC(=O)Nc2ccccc2)cc1,0,0.29821035,8945 -73485,COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1,1,0.9237906,55 -73512,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.19895162,14309 -73525,C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1,0,0.36966062,6401 -73532,CC1CN(C(=O)Nc2ccc(Br)cc2Cl)CC(C)O1,0,0.191053,14861 -73534,COc1cccc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c1,0,0.36200252,6637 -73539,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.23158595,12221 -73559,O=C(O)c1ccccc1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.18977599,14957 -73581,COC(=O)COc1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.28279808,9597 -73597,CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2,0,0.34861523,7041 -73599,CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,0,0.122235104,19932 -73610,CN(C)S(=O)(=O)c1ccc(NC=O)cc1,0,0.2474689,11331 -73617,COCc1cc(C)n(CC(=O)OC)c(=O)c1C#N,0,0.26680854,10325 -73633,S=C(Nc1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,0,0.28752574,9388 -73663,COc1ccc(NC(=O)N2CCCCCC2)c(OC)c1,0,0.14323364,18335 -73675,COc1ccc(NC(=S)N2CCCC2)cc1OC,0,0.1138784,20496 -73685,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(Cl)cc1,1,0.8728046,154 -73708,Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cccc1[N+](=O)[O-],0,0.2940816,9129 -73718,CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1,0,0.4508844,4423 -73732,CNC(=S)NNC(=O)c1cccc(N(C)C)c1,0,0.13146058,19241 -73739,Cc1ccc(-c2nn(CCC(=O)O)cc2/C=C\C(=O)c2ccc(Br)cc2)cc1,0,0.9337704,33 -73748,COC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.33276096,7596 -73774,CN(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.114410184,20457 -73789,COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.23781832,11859 -73805,COc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1,0,0.42024785,5099 -73813,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(OC)cc1,0,0.11890683,20168 -73815,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.21384175,13320 -73817,COC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O,0,0.25348228,11043 -73856,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.29298452,9172 -73864,Cc1cc(C)cc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,0,0.23931071,11778 -73865,COc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)cc1OC,0,0.74699926,752 -73874,CCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21,1,0.7920484,513 -73883,CC1CN=C(NC(C)c2ccccc2)S1,0,0.11784017,20228 -73898,CC1(C)CC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)N1,0,0.17519231,16005 -73911,CCOc1c(CNc2nnnn2C)cccc1OC,0,0.18244241,15510 -73925,CCOc1cc(CNC)ccc1OCC(=O)NC(C)(C)C,0,0.23997648,11740 -73942,CC(=O)NCCc1nc2ccccc2n1Cc1cc(C)ccc1C,0,0.42377046,5015 -73964,COCCNCc1ccc(Cl)cc1Cl,0,0.30854863,8530 -73968,CCC(CO)NCc1ccc(Br)cc1,0,0.30017895,8863 -73979,CCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1,0,0.17127375,16304 -73991,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1,0,0.3009175,8842 -74005,Cc1csc(Nc2ccc(Cl)cc2)n1,0,0.36804423,6456 -74011,CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21,0,0.6500676,1564 -74013,CSc1ccccc1C(=O)Nc1ccccc1C,0,0.21192747,13450 -74017,Brc1ccc(-c2noc(-c3ccccc3)n2)o1,0,0.322628,7964 -74039,CCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1,1,0.26332128,10506 -74055,CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CC2)cc1,0,0.13977699,18591 -74093,COC(=O)c1cc(NC(=O)COc2ccc(OC)cc2)ccc1N1CCOCC1,0,0.1390898,18640 -74100,O=C(NCc1cccnc1)Nc1cccc(F)c1,0,0.19204673,14784 -74132,COc1ccccc1NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12436778,19759 -74139,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.16313313,16911 -74158,COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.15001811,17839 -74161,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC1CCCCC1,0,0.14220756,18407 -74176,COC(=O)c1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1,0,0.17203577,16239 -74201,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.29422933,9123 -74202,O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.13373844,19067 -74225,CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F,1,0.75130683,729 -74241,CCN(CC)C(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.22309263,12753 -74255,CCOc1ccc([N+](=O)[O-])cc1CNCCc1ccccc1,0,0.41567174,5192 -74257,CCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1,0,0.12720186,19558 -74261,CCCCc1nc(SCC(=O)Nc2nnc(CCCC)s2)n[nH]1,0,0.109471515,20774 -74285,COc1ccc(CCNC(=O)c2ccccc2SC)cc1,0,0.25194526,11122 -74295,CC(C)OCCCNC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.29795527,8955 -74296,C=CCOc1c(Cl)cc(CNn2cn[nH]c2=S)cc1OC,0,0.1284659,19469 -74346,COCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1,0,0.21234782,13417 -74364,Cc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1,0,0.20020305,14213 -74365,Cc1cc(OC(=O)c2ccccc2Cl)ccc1N1C(=O)CCC1=O,0,0.24254873,11617 -74374,COC(=O)CCC(=O)NC(=S)Nc1ccccc1F,0,0.1607932,17088 -74385,CCOC(=O)c1cnn2c(N)c(C#N)cnc12,0,0.26330993,10508 -74428,CCOc1c(O)ccc(C2NC(=O)N(C)C(C)=C2C(=O)OC)c1[N+](=O)[O-],0,0.22590634,12573 -74434,CCSCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CC,0,0.10331884,21161 -74436,CC(O)CNCCCOc1ccc(Cl)cc1C(C)(C)C,0,0.52587223,3085 -74442,CCN1C(=O)c2ccc(C(=O)Nc3ncc(C)s3)cc2C1=O,0,0.43781486,4708 -74443,COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.17894995,15745 -74446,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccccc1Br,0,0.08752592,22016 -74461,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.21716073,13108 -74465,Cc1ccc(CNC(=O)Nc2cccc(C)c2)cc1,0,0.34631088,7124 -74493,Cc1c(C(N)=O)sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c12,0,0.109098524,20801 -74518,Cc1ccccc1Cn1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cn1,0,0.19624823,14481 -74525,Cc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1,0,0.4425841,4596 -74552,CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.29720378,8987 -74553,CCCCSCc1cc(C(=O)O)oc1C(C)(C)C,0,0.3461632,7132 -74556,O=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1,0,0.4751625,3969 -74562,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1,0,0.25508118,10938 -74574,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.3285526,7737 -74575,O=C(CN1CCCCCC1)Nc1cccc([N+](=O)[O-])c1,0,0.13689698,18808 -74578,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.7542075,712 -74594,COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1,0,0.44188488,4613 -74595,Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.1578109,17281 -74615,COc1ccc(Cl)cc1NC(=O)NC(C)C,0,0.20573156,13869 -74631,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1,0,0.18333985,15439 -74651,C=CCNC(=O)Nc1ccc(Br)cc1Cl,0,0.18893547,15010 -74654,COc1ccc(NC(=O)NC2CCCCC2C)cc1,0,0.22071604,12906 -74664,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.13305625,19123 -74667,CN(CCC#N)C(=O)COc1ccc(Br)cc1Cl,0,0.1897243,14960 -74685,O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc2c(c1)OCCO2,0,0.27036065,10184 -74723,COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O,0,0.21299991,13372 -74762,OC(CNCC#Cc1ccccc1)c1ccccc1,0,0.38084465,6085 -74779,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.43900248,4680 -74803,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.17844589,15781 -74817,COc1cc(OC)cc(C(=O)NCCSC2CCCCC2)c1,0,0.16874178,16482 -74846,COc1ccc(-c2cc(C)nc3c(-c4ccccc4)cnn23)cc1,0,0.7936642,502 -74855,COc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.6403914,1677 -74859,Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.38792536,5886 -74877,CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.4257712,4981 -74879,COc1ccc(CC(=O)NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.11308614,20533 -74885,CC(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.112426996,20572 -74896,CN(C)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1,0,0.28720093,9401 -74929,COc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1,0,0.18855955,15030 -74936,O=C(c1ccccc1-c1ccccc1)N1CCCCC1,0,0.3564949,6790 -74949,CCCCNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.22512001,12624 -74954,O=[N+]([O-])c1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1,0,0.32590804,7848 -74958,COc1cc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl,0,0.5842735,2317 -74963,CCc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1,0,0.33624837,7460 -74987,NC(CCC(=O)O)C12CC3CC(CC(C3)C1)C2,0,0.21944761,12982 -74988,COc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.096836574,21528 -75008,CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2OC)cc1,0,0.2195068,12976 -75017,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(O)c1,0,0.5317045,3019 -75018,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc1,0,0.051223557,23217 -75025,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-],0,0.4008105,5571 -75029,O=[N+]([O-])c1cccc(-c2nnc3ccccn23)c1,0,0.22837086,12435 -75042,O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1,0,0.3260709,7838 -75047,O=C(CNC(=O)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F,0,0.14396594,18288 -75061,COc1ccc(CCNC(=O)CCCOc2cccc(C)c2C)cc1OC,0,0.13072167,19299 -75090,CC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.19871858,14325 -75093,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.28163284,9637 -75104,Cn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.5757316,2423 -75113,Cc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1,0,0.26936147,10235 -75146,CN1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1,0,0.3531477,6905 -75173,C=CCn1c(CC(C)(C)C)nc2ccccc21,0,0.22825444,12441 -75188,Cc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1,0,0.3489269,7033 -75203,O=C(CCc1nc(-c2ccccc2Cl)no1)NCc1ccco1,0,0.15039428,17811 -75256,COc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.24639945,11392 -75282,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1,0,0.18752293,15109 -75293,CC(C)OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.37021896,6382 -75299,COc1ccc(-c2nc(NC(C)=O)sc2-c2ccccc2)cc1,1,0.7795962,566 -75324,Cc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.09346737,21709 -75328,O=C(Nc1cccc(O)c1)c1ccc(C(=O)c2ccccc2)o1,0,0.4552778,4332 -75346,CC(C)CC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccccc2)C1=O,0,0.15412578,17541 -75354,Cc1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1,0,0.18772301,15088 -75361,CCOCCCNCc1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.09979126,21380 -75362,COc1ccc(NC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1,0,0.28574038,9464 -75398,COc1ccc2c(CCNC(=O)Nc3ccccc3)c[nH]c2c1,0,0.22317575,12749 -75399,CC(C)CNC(=O)CC1Nc2ccccc2NC1=O,0,0.10969416,20752 -75403,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.33339068,7570 -75418,COCCNC(=O)c1ccc(C)cc1C,0,0.17125571,16307 -75420,CCC(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1,0,0.28758708,9385 -75422,COC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl,0,0.3627195,6610 -75441,CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.17762019,15842 -75451,CC1CN=C(NCCc2ccccc2)S1,0,0.12348153,19833 -75454,CCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.19198859,14791 -75459,COC(=O)CN1CC(=O)N(c2ccccc2)C1=S,0,0.11823363,20210 -75466,Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1,0,0.44211784,4607 -75478,CC(=O)c1ccc(NC(=S)NC2CCCC(C)C2C)cc1,0,0.33797765,7407 -75497,CC(Oc1ccc(Br)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.05633439,23113 -75498,COc1ccccc1CC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.20142491,14140 -75501,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(CO)C2)c1,0,0.12590952,19641 -75505,O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O,0,0.3898512,5842 -75530,CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.3481369,7060 -75532,CCOc1ccc2ccccc2c1CNc1nnnn1C,0,0.3655981,6531 -75533,CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F,0,0.24767752,11317 -75540,Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCC(C)C,0,0.2599075,10681 -75544,CC(C)(C)N1NC2(CCCCC2)NC1=S,0,0.39298826,5755 -75548,CC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1C,0,0.3110653,8429 -75555,Cc1ccccc1C1CC(c2cccs2)Nc2nnnn21,0,0.15324476,17607 -75595,Cc1ccccc1NC(=O)C1C2C=CC(C3CC23)C1C(=O)O,0,0.20939349,13618 -75598,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.32443166,7893 -75605,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccco1,0,0.25252467,11093 -75622,CCOc1ccccc1NC(=O)Cc1coc2ccc(C)cc12,0,0.4971647,3560 -75653,Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2,0,0.51666343,3233 -75667,O=C(NCc1nc(-c2ccccc2)no1)Nc1ccc(F)cc1,0,0.24634251,11398 -75668,COCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.33276522,7595 -75669,CCOC(=O)CNc1nc2ccccc2n2c(C)nnc12,0,0.16191743,17001 -75693,CC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.28575197,9462 -75700,C=C(C)CNC(=S)Nc1cccc(N)n1,0,0.2379796,11846 -75711,COc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1,0,0.27533203,9931 -75716,CC(C)c1ccccc1OCCNC(=O)c1cncc(Br)c1,0,0.31709376,8185 -75717,CCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.20844063,13697 -75726,Cc1ccc(OCCCCN2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.3053137,8664 -75729,O=C(CNC(=O)c1ccco1)Nc1ccc(F)cc1,0,0.124182336,19776 -75750,O=c1c2ccccc2nnn1Cc1ccc(F)cc1,0,0.34025866,7327 -75752,CCc1c(C)nc(N)nc1N1N=C1SCC(=O)OC,0,0.3021312,8792 -75762,CCN1CCN(C(=S)c2ccc(OC)cc2)CC1,0,0.27989864,9720 -75764,Fc1cc(Br)ccc1NC(=S)Nc1cccnc1,0,0.18874381,15021 -75796,CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1,0,0.4487225,4470 -75818,O=C(NCCCc1nc2ccccc2[nH]1)c1cccs1,0,0.26176393,10583 -75833,CCC(C)NCCOc1ccc(C)cc1[N+](=O)[O-],0,0.20965792,13602 -75836,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.44421348,4565 -75840,COc1ccc(OCCCNCCc2ccccc2)cc1,0,0.42788237,4934 -75854,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1,0,0.21798386,13062 -75895,CCOC(=O)C1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.051166743,23218 -75907,S=C(NCc1ccco1)Nc1ccc(Br)cc1Cl,0,0.43375757,4798 -75925,COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)c1,0,0.3216262,8001 -75935,Fc1ccc(COc2cccc3cccnc23)cc1,0,0.65139127,1552 -75942,CN1CCN(NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.18070951,15641 -75944,Fc1cc(F)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,0,0.21042825,13557 -75957,O=C(c1ccccc1F)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.46264678,4190 -75959,O=C(c1cc2cc(Br)ccc2o1)N1CCOCC1,0,0.15265721,17640 -75967,COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1,0,0.38679126,5910 -75986,Cc1ccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)cc1,0,0.20492712,13919 -76013,COc1ccccc1NC(=O)CN1CCN(c2ccccc2OC)CC1,0,0.2812587,9663 -76014,O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.17241497,16214 -76015,Cc1ccc(OCCCn2c(=O)oc3ccccc32)cc1,0,0.48461467,3788 -76041,Cc1ccc(NC(=S)NCCc2ccccc2)nc1,0,0.3389059,7378 -76050,Cn1c(=O)c2c(ncn2CC(O)CNc2cccc(Cl)c2)n(C)c1=O,0,0.3202766,8055 -76075,Cc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1,0,0.5615452,2610 -76096,CCOc1c(Cl)cc(CNCc2ccccn2)cc1OC,0,0.47227368,4017 -76098,COc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.12523039,19704 -76102,Cc1nn(CC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-],0,0.13654706,18838 -76147,COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1,0,0.1683917,16502 -76158,COc1ccccc1CCNC(=O)NC1CCCCC1,0,0.071209475,22710 -76199,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1OC,0,0.32437673,7896 -76204,Cc1nn(CC(=O)NCc2ccccc2F)c(C)c1[N+](=O)[O-],0,0.10030879,21347 -76213,Cc1cc(N/C=C/C(=O)c2cccs2)ccc1F,0,0.6783318,1289 -76219,COc1ccc(NC(=O)NCCC2=CCCCC2)cc1,0,0.14846082,17954 -76230,COc1cccc(/C(N)=N/OC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.17514002,16009 -76258,Cc1cccnc1NC(=S)NCc1ccco1,0,0.2538163,11017 -76270,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1,0,0.083921045,22180 -76272,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.35870925,6723 -76281,CCN(CC)CCOC(=O)c1ccc(Cl)cc1Cl,0,0.2596796,10698 -76293,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.18834831,15051 -76294,Cc1ccnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)n1,0,0.1858251,15252 -76309,CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(F)cc1,0,0.40326047,5493 -76319,COc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.28046256,9695 -76342,C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.07955408,22363 -76375,O=C(CSc1ncccn1)NCc1ccc(Cl)cc1,0,0.13585989,18896 -76379,O=C(Nc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O,0,0.2033417,14019 -76396,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.071721934,22698 -76404,Cc1ccc(CNC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.31881082,8117 -76417,CCN(CC)C(=S)NCCc1ccccc1,0,0.1756948,15973 -76446,COc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)cc1,0,0.69490975,1152 -76460,COc1ccc(Cl)cc1NC(=S)NCCCN1CCCC1=O,0,0.21204078,13438 -76482,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccccc1F,0,0.62427807,1862 -76497,COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-],0,0.19180304,14804 -76498,COc1cccc(C2N(c3ccccc3)CCN2c2ccccc2)c1OC,0,0.6503263,1562 -76530,Cc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1,0,0.17905103,15737 -76535,CCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.4313924,4854 -76541,COC(=O)c1ccc(OC(=O)CS(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.33497944,7513 -76570,CCC(C)(C)NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.116553515,20314 -76611,CCS(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.18767019,15092 -76615,CCOc1ccccc1NC(=O)Nc1ccccn1,0,0.18844414,15042 -76624,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.10099933,21290 -76625,COc1ccccc1NC(=O)NCCC1=CCCCC1,0,0.094707094,21635 -76640,Cc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.24702531,11351 -76647,CCOC(=O)C1CCCN(C(=O)CSc2ccc(C)cc2)C1,0,0.08475,22153 -76653,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1,0,0.24206115,11642 -76666,CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O,0,0.685155,1233 -76681,COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,0,0.17504059,16014 -76699,CC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1,0,0.5295205,3042 -76718,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C,1,0.4818394,3842 -76754,CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.16413441,16825 -76777,CC1CCCCN1C(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.22757669,12476 -76783,CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1,0,0.08349135,22202 -76789,Nc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1-c1ccccc1,0,0.6842595,1239 -76790,CS(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.30803156,8556 -76792,O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1Br)NCc1ccccc1,0,0.29836538,8939 -76807,CCOC(=O)Cn1cc(C#N)c2ccccc21,0,0.2795935,9732 -76815,COc1cccc(NC(=O)Nc2nccc(C)n2)c1,0,0.22045453,12919 -76818,COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.14885892,17935 -76860,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.14272773,18374 -76862,CCOc1ccccc1NC(=O)NCc1ccco1,0,0.20288262,14046 -76867,CCC(=O)NC1OC(CO)C(O)C(O)C1O,0,0.21443021,13274 -76869,Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12,0,0.5330375,3000 -76896,FC(F)(F)c1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.41867942,5126 -76902,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(OC)c1,0,0.110962704,20668 -76918,CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.29489475,9087 -76943,Cc1cc(NC(=O)Nc2ccc(C)c(C)c2)no1,0,0.29365125,9147 -76954,CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.6513836,1553 -76956,CN(C)c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.31770357,8166 -76957,CNC(=S)NNc1nc(C)cc(C)n1,0,0.22106834,12885 -76961,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)cc(OC)c1,0,0.51580924,3247 -76983,Cc1nnc(SCC(=O)N(C)C2CCCCC2)s1,0,0.09476314,21633 -77000,COC(=O)c1ccccc1NC(=O)NC1CCC(C)CC1,0,0.12094707,20012 -77003,OCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl,1,0.2938829,9137 -77026,CCCN1CCC(NC(=S)Nc2cccc(Cl)c2Cl)CC1,0,0.26463526,10427 -77040,Cc1ccc(C)c(C(C)NC(=O)CC#N)c1,0,0.21184492,13457 -77055,CCCN(CCC)C(=O)Nc1cc(Cl)ccc1OC,0,0.2659536,10372 -77059,Cc1ccc2c(c1)CCCN2C(=O)NC1CCCCC1,0,0.17502727,16016 -77067,COc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1,0,0.22154315,12859 -77071,COC(=O)c1ccccc1NC(=O)Nc1ccc(C)cn1,0,0.21664287,13137 -77102,Cn1cc([N+](=O)[O-])c(C(=O)Nc2nccs2)n1,1,0.32164273,8000 -77116,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.24208991,11641 -77137,CCOc1cc(/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1O,0,0.5822235,2341 -77163,COCCNC(=S)N1CCN(Cc2cccc(OC)c2)CC1,0,0.1400687,18565 -77170,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1,1,0.65246993,1541 -77173,CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.34439942,7182 -77174,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.25067842,11179 -77183,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccnc1,0,0.12651332,19606 -77191,Fc1ccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c(Cl)c1,0,0.30590582,8643 -77195,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(C(=O)O)s1,0,0.14610174,18128 -77196,COc1ccc(Br)cc1S(=O)(=O)NNC(=O)c1c(C)nc2ccccn12,0,0.20688134,13802 -77197,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1,0,0.18374516,15411 -77204,O=C(N/N=C/c1cccnc1)c1[nH]ncc1Br,0,0.23121156,12250 -77227,COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC,0,0.3203777,8048 -77239,O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12,0,0.48662233,3745 -77243,O=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1,0,0.14030339,18535 -77253,CCC(O)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.17597365,15949 -77272,O=C(/C=C/c1ccccc1)N/C(=C\c1ccco1)C(=O)O,0,0.17073396,16339 -77278,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)o1,0,0.2830019,9588 -77296,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.31546026,8248 -77299,CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2C)cc1,0,0.47375208,3993 -77301,O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.18509914,15313 -77340,Cc1cc(C)n(CC(O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)n1,0,0.27439186,9985 -77342,O=C(O)c1ccccc1-n1c(-c2ccccc2)cc2c1CCCC2=O,0,0.45285752,4383 -77372,CCS(=O)(=O)N1CCC(N2CCC(C)CC2)CC1,0,0.22551496,12598 -77383,COc1ccc(-c2noc(CN(C)C3CCOCC3)n2)cc1,0,0.16419494,16818 -77386,CCOc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1,0,0.38275415,6022 -77390,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)CCn3cnnn3)C2)c1,0,0.13905467,18641 -77413,Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C,0,0.5596228,2633 -77425,CC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.13218726,19180 -77440,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCCC1,0,0.1075602,20900 -77461,COc1ccccc1C(=O)C1CCCN(C(=O)c2cccnc2SC)C1,0,0.12553735,19671 -77464,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.36026502,6680 -77477,O=C(O)CCCNC(=O)/C=C/c1ccco1,0,0.13027342,19333 -77479,CCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.25813067,10772 -77497,Cc1cccc(CSCCNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)c1,0,0.11593061,20359 -77502,COC(=O)c1ccc(-c2noc(CN3CCCC(CNC(C)=O)C3)n2)cc1,0,0.13959633,18605 -77510,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(Cl)c1,0,0.103114866,21170 -77519,COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1OC,0,0.1454426,18169 -77525,COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1,0,0.112125434,20593 -77531,O=C1CCCC(=O)N1c1ccc(O)cc1,0,0.20770845,13750 -77563,CC(=O)c1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1,0,0.44614133,4528 -77592,CC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1,1,0.56509554,2553 -77600,O=C(CSCc1ccc(C(=O)O)cc1)Nc1ccccc1,0,0.11966182,20108 -77620,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1ccc(C)cc1,1,0.13983348,18583 -77628,CCOC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C)c1CC,0,0.2474163,11332 -77644,O=C1CCCN1CCCNC(=S)Nc1ccc(Br)cc1Cl,0,0.23812337,11838 -77645,COc1cc2c(cc1OC)C(c1ccccc1)N(S(C)(=O)=O)CC2,0,0.3336248,7560 -77647,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.122089535,19942 -77661,CC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,0,0.19058228,14897 -77691,CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.15778098,17284 -77782,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1cccc(OC(F)(F)F)c1,0,0.5487713,2785 -77788,CCCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(C)n1,0,0.32001328,8067 -77819,Cc1c(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)c(=O)n(-c2ccccc2)n1C,0,0.3067658,8609 -77845,CCOC(=O)C1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2F)C1,0,0.1742224,16072 -77868,COCC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1,0,0.655649,1508 -77878,CC(C)NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.1629506,16924 -77977,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.061190996,23012 -77986,CCn1ccnc1CN(C)Cc1nc(-c2ccc(C(=O)OC)cc2)no1,0,0.258154,10770 -78010,CCN(CCO)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.07730134,22460 -78021,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cnccn1,0,0.047282793,23278 -78076,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cn(CC)nc2C)CC1,0,0.27901608,9765 -78080,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCOC)CC1,0,0.11669163,20302 -78081,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123,0,0.2921396,9199 -78083,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC,0,0.22004324,12947 -78101,CCOc1ccc(CN2CCN(Cc3cccn3-c3ncccn3)CC2CCO)cc1,0,0.29696247,9001 -78128,Cc1ccc(C)c(-n2cc(CNC(C)Cn3cncn3)c(-c3ccccc3)n2)c1,0,0.49879834,3526 -78150,Cc1ccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)cc1C,0,0.4486306,4473 -78179,CCN(CC)C(=O)C1CCCN(Cc2nc(-c3cccs3)no2)C1,0,0.082195,22249 -78180,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.12732568,19549 -78188,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)c3)N3CCC[C@@]23C1=O,0,0.32323372,7944 -78197,COc1c(C)cc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1C,0,0.055017494,23132 -78219,CC(C)(C)c1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1,0,0.40110764,5561 -78241,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccccc2OC)CC1,0,0.31101152,8431 -78250,COc1cccc(C(=O)C2CCCN(Cc3ccccn3)C2)c1,0,0.18607192,15229 -78267,OCCC1CN(Cc2ccn[nH]2)CCN1Cc1ccc(F)c(F)c1,0,0.16957825,16424 -78273,CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1,0,0.2736681,10017 -78311,CCC1CCCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.2077745,13744 -78333,CC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(CCO)C2)CC1,0,0.1040268,21121 -78337,CC(C)N1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.2332312,12115 -78350,Cc1nn(C(C)C)c(C)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.3370511,7434 -78428,C=CCOc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.12976082,19382 -78443,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(C(N)=O)C2)c(C)s1,0,0.5421478,2878 -78463,CC(C)CCN1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.21372786,13324 -78468,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1csc(C)n1,0,0.05175024,23205 -78502,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)=NN1,0,0.10745869,20909 -78536,CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CNC(N)=O)cc1,0,0.26229897,10560 -78553,COc1cccc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)c1,0,0.3113094,8417 -78581,Cn1nccc1C(=O)N1CCCC(C(=O)c2cccc3ccccc23)C1,0,0.18318151,15449 -78617,CC(C)=CC(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.14479963,18222 -78671,CCOC(=O)CC1CCCCN1Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.22428478,12695 -78678,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2ccc(NC(C)=O)cc2)C1,0,0.29924887,8899 -78698,Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.3395065,7355 -78729,Cc1[nH]c2ccccc2c1CN1CCC(CO)(Cc2ccccc2)CC1,0,0.55664307,2678 -78759,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,0,0.19876325,14324 -78762,COc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1C,0,0.47320697,4005 -78773,Cc1cccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(F)c3)n2)c1,0,0.711585,1006 -78779,OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(F)cc(F)c2)CC1,1,0.55334586,2715 -78801,CCCn1ncc(CN2CCN(Cc3ccsc3)C(CCO)C2)c1C,0,0.2054912,13881 -78823,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(SC)cc2)CC1,0,0.11646111,20320 -78827,CC(C)CCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1CCO,0,0.3022014,8788 -78828,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.074473865,22589 -78831,CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2ccc(OC)c(F)c2)C1,0,0.12788644,19511 -78856,CC(C)N(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.4654749,4140 -78869,CCN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.46560842,4137 -78974,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn(CC(=O)OC)c3ccccc23)CC1,0,0.29687282,9007 -79081,O=C(NCc1ccc(F)cc1F)c1cc(COc2c(F)cccc2F)on1,0,0.29905894,8904 -79133,O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.5333846,2994 -79138,CC(C)N(C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.13180941,19214 -79139,CCOC(=O)CC1CCCCN1Cc1nc(-c2ccc(F)c(OC)c2)oc1C,0,0.24299826,11588 -79222,Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1CO,0,0.16717938,16595 -79231,CC(C)N1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.19085927,14872 -79293,CCOc1ccccc1CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.36269802,6611 -79309,COC1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1,0,0.23061164,12296 -79321,CC(C)=CCN1CCN(Cc2cc(F)ccc2-n2nc(C)cc2C)CC1CCO,0,0.30175427,8808 -79343,CCOC(=O)C1(CCOC)CCN(C(=O)c2sccc2C)CC1,0,0.12033674,20059 -79361,CCOc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)cc1,1,0.5634613,2573 -79370,CCOc1ccc(CN2CCN(Cc3[nH]c4ccc(OC)cc4c3C)CC2CCO)cc1,0,0.783813,545 -79375,Cc1ccccc1-n1ncc(C(C)NC(=O)c2ccccc2)c1C,0,0.33813253,7401 -79395,CC1=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)OCCO1,0,0.118411124,20200 -79399,CCOC(=O)N1CCC(N2CCCC(CO)(Cc3ccccc3C)C2)CC1,0,0.14930426,17903 -79405,CCn1nc(C)c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.22289442,12769 -79412,COc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.47990966,3883 -79418,CC(C)(CO)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.16670983,16626 -79485,COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(OC)c1O,0,0.4384742,4692 -79486,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(O)cc2)CC1,0,0.40911362,5342 -79506,C#CCN(CC=C)C(=O)CCc1nnc(COc2ccccc2)o1,0,0.13716649,18787 -79529,CCOc1ccc(CN2CCN(Cc3cnn(CC)c3C)CC2CCO)cc1,0,0.3169218,8193 -79549,COc1cccc(C(=O)C2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c1,0,0.08281413,22228 -79571,O=C(NCC1CCCN(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1,0,0.34299162,7239 -79576,OCCOc1cccc(CN2CCC(CO)(CCOc3ccccc3)CC2)c1,0,0.33791605,7408 -79603,Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1,0,0.27487242,9959 -79619,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.07179454,22693 -79650,CCOc1ccc(CN2CCN(CCCn3cccn3)CC2CCO)cc1,0,0.26644117,10346 -79670,COc1ccc(OC)c(-c2nc(CN3CCCCC3c3cccnc3)c(C)o2)c1,0,0.45058197,4429 -79671,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.17611386,15939 -79691,CCOc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1CO,0,0.2789135,9771 -79698,COc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1Cn1cccn1,0,0.26671222,10337 -79714,Clc1ccccc1Cc1noc(CN2CCSCC2)n1,0,0.21822561,13047 -79719,CCOc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,0,0.31280386,8357 -79775,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCc1ccccn1,0,0.07606819,22517 -79801,Cc1cc(C)n(CCNC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.06715204,22842 -79836,CCC(COC)NCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.6600078,1459 -79864,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCN(c2ccccn2)CC1,0,0.35648367,6793 -79953,COc1cccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)c1,0,0.32078737,8035 -79975,Cc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1,0,0.3133214,8330 -79981,Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1,0,0.6019971,2120 -79997,NS(=O)(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.26677844,10331 -80007,COCc1c(CCl)cnc(C)c1O,0,0.45139748,4409 -80008,O=C(O)CN1C2=NCCCN2c2ccccc21,0,0.16649054,16647 -80041,COc1ccc(CCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1,0,0.10335304,21159 -80051,CN(C)N=Nc1ccc(S(N)(=O)=O)cc1,0,0.21384415,13319 -80071,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.13225964,19174 -80075,CCSc1nc2ccccc2n1CC(=O)O,0,0.19533587,14547 -80099,CC(C)c1c(O)nc(SCCOc2ccc(Cl)cc2)[nH]c1=O,0,0.56975406,2490 -80103,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.12508523,19719 -80136,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1,0,0.16667594,16630 -80164,Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)c1,0,0.17706351,15877 -80168,COc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.5506719,2747 -80187,COc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1,0,0.15050185,17796 -80188,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.11003807,20728 -80195,CCOc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(CC)C(=O)NCc2ccco2)cc1,0,0.15512463,17479 -80196,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1,0,0.33609563,7468 -80202,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,1,0.2682406,10267 -80207,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1,0,0.56178725,2604 -80224,CCCCCCc1c(O)nc(SCCN2CCOCC2)[nH]c1=O,0,0.112775646,20555 -80226,CC(C)OC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O,0,0.10554895,21030 -80269,CCOc1cc(NC(=S)NCCOC)c(OCC)cc1NC(=O)c1ccco1,0,0.32060656,8038 -80270,CCOc1cc(NC(=S)NCCOC)c(OCC)cc1NC(=O)c1cccs1,0,0.35344997,6900 -80272,Cc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1,0,0.51139677,3326 -80288,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1,0,0.11025324,20712 -80305,S=C(NCC1CCCO1)Nc1ccccc1,0,0.22666709,12528 -80324,CCS(=O)(=O)N1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.35027808,6995 -80334,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.087904535,21998 -80336,COc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC,0,0.28072196,9679 -80364,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,0,0.129759,19383 -80366,Cc1c(C=O)c2ccccc2n1Cc1ccc(F)cc1,0,0.76332563,661 -80379,Brc1ccc(-c2cn3ccccc3n2)cc1,0,0.4150832,5202 -80403,CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)cc1,0,0.34131804,7293 -80404,O=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Cl)cc1,0,0.15926296,17186 -80406,CC(=O)NC(CCCNC(=S)NC1CCCCC1)C(=O)O,0,0.12092467,20016 -80410,COc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,0,0.120877296,20020 -80419,O=C(Nc1ccc(Cl)cn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.3536546,6889 -80436,O=[N+]([O-])c1cc2c(cc1Br)CCN2,0,0.33624452,7461 -80453,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCC2CCCO2)cc1,0,0.06613836,22876 -80462,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1,0,0.24291497,11592 -80498,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.27789575,9813 -80516,CC(C)CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O,0,0.13663676,18833 -80525,Cc1cc(C)n(-c2cc(O)c(-n3nc(C)cc3C)cc2O)n1,0,0.6161427,1962 -80526,Cc1ccc(C(=O)O)cc1N1C(=O)CCCC1=O,0,0.12698987,19572 -80530,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.19549021,14536 -80554,Cc1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1,0,0.15568337,17430 -80561,COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1NC(C)=O,0,0.11142031,20634 -80573,CCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.47349378,3998 -80577,COc1cccc(/C=N/Nc2nccnc2Cl)c1O,1,0.56511146,2551 -80581,O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccco1,0,0.16156143,17027 -80603,N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2,0,0.58208513,2343 -80607,CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.33238962,7606 -80620,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12,0,0.4563276,4309 -80633,CCOCCCNC(=O)c1c[nH]c2c(CC)cccc2c1=O,0,0.24193114,11650 -80634,Cc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.2926952,9182 -80637,CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13309251,19118 -80657,CC(C)Oc1ccc(C2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.1493494,17898 -80665,Cc1cc(=O)[nH]c(N2CCOCC2)n1,0,0.13569583,18906 -80676,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.24549344,11444 -80686,CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.46208552,4204 -80722,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.4398608,4659 -80723,COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1,0,0.32127824,8012 -80736,CCOC(=O)c1c(NC(=O)CSc2ccccc2C(=O)O)sc(C)c1C,0,0.3946224,5717 -80737,O=C(O)C1CSC(c2ccc(O)c([N+](=O)[O-])c2)N1,0,0.15241858,17661 -80738,Cc1cccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c1C,0,0.29324204,9161 -80748,COc1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1,0,0.16105561,17070 -80750,COc1cc2cc(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC,0,0.39233604,5771 -80753,O=C(O)CCCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.17224404,16221 -80782,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.34215704,7262 -80796,CCn1c(SCC(=O)O)nnc1-c1cccnc1,0,0.12676767,19585 -80803,O=C(O)Cn1nnnc1SCC(=O)Nc1ccccc1F,0,0.08174936,22267 -80804,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.13469164,18999 -80808,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1,0,0.47917652,3898 -80823,O=C(O)CCC(=O)NNc1nc2ccccc2nc1-c1ccccc1,0,0.32776585,7765 -80840,Cc1nc(SCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,0,0.66870487,1371 -80850,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1,0,0.7823577,555 -80893,O=C(O)CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O,0,0.21191846,13451 -80896,O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1,0,0.3041514,8711 -80897,CC(C)COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.1676697,16559 -80919,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.07802858,22431 -80923,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1,0,0.12246275,19913 -80927,CCc1cccc2c(=O)c(C(=O)NCCCOC)c[nH]c12,0,0.22017272,12940 -80942,CCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.22450155,12679 -80950,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.10708279,20937 -80956,CCCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.104062036,21118 -80960,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1,0,0.25267097,11089 -80969,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(Br)cc2)n1,0,0.56408846,2566 -80972,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.15257126,17647 -81009,O=C(O)CSc1nc2ccccc2n1-c1ccccc1,0,0.271892,10111 -81015,COc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCC4)cc1,0,0.36721495,6479 -81017,Cc1cc2sc3ccccc3c(=O)c2c(C)c1O,0,0.6940411,1157 -81033,Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.3845007,5970 -81036,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1,0,0.264593,10432 -81043,CCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2ccccc21,0,0.22531788,12611 -81053,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Br)cc2)c1,0,0.1992639,14291 -81070,N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2,0,0.5792339,2380 -81092,CCN(CC)CCCOC(=O)c1ccc(OC)cc1O,0,0.2507959,11168 -81094,Cc1ccc(NCc2nnc(SCC(=O)O)n2Cc2ccccc2)cc1Cl,0,0.2969324,9004 -81105,CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.08393608,22179 -81116,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.11252131,20568 -81124,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16643983,16652 -81129,O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.17854846,15774 -81137,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Cl)cc1,0,0.12444764,19755 -81138,CC(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.5030841,3452 -81152,CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0,0.4919821,3644 -81183,O=c1oc2ccccc2c(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.57641405,2416 -81200,COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.1319515,19205 -81210,Cc1ccc([N+](=O)[O-])c(C)[n+]1C,0,0.19999401,14226 -81220,COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1,0,0.17089455,16329 -81264,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCCOC)cc1,0,0.13407633,19039 -81277,Cc1cc(C)c(S(=O)(=O)NC(C)C)c(C)c1-n1cnnn1,0,0.23637597,11924 -81291,COc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1,0,0.51773673,3212 -81296,O=C(CCc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.18528537,15294 -81299,O=C(CCCOc1ccccc1)NCCc1ccccc1,0,0.18745884,15116 -81304,O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O,0,0.6540648,1522 -81307,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.1255233,19672 -81311,COc1ccccc1N1CCN(/N=C/C=C\c2ccccc2[N+](=O)[O-])CC1,0,0.6520451,1544 -81313,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.3115765,8409 -81319,CC(C)CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14199415,18418 -81327,O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1,0,0.19995047,14229 -81351,Cc1nc(N2CCCCC2)c(C#N)c(C)c1[N+](=O)[O-],0,0.4720771,4024 -81359,O=[N+]([O-])c1ccc2nc(CCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,0,0.7006957,1098 -81364,COc1cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O,0,0.17589283,15955 -81367,C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.35365394,6890 -81403,Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccc(C(=O)O)cc1,0,0.2078649,13739 -81430,O=Cc1c(N2CCCCC2)nc2ccccn2c1=O,0,0.41023892,5312 -81433,CN(C)C(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.13972646,18594 -81436,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1,0,0.2661478,10365 -81454,COc1ccc(/C=C/C(=O)NCc2ccccn2)cc1OC,0,0.12176499,19967 -81489,Cc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.08869942,21959 -81493,CCN1C(=O)CC(C(=O)OC)=C1C,0,0.09425736,21664 -81501,Cc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.27846,9789 -81509,Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)c1,0,0.4818751,3840 -81530,O=C(COc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)C(O)c1cccc([N+](=O)[O-])c1,0,0.112367295,20576 -81554,Cc1c(NC(=O)CSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.18785505,15077 -81557,CCOC(=O)CNc1cccc(C(F)(F)F)c1,0,0.24162488,11659 -81570,Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1,1,0.21691445,13124 -81572,c1ccc(-n2cnc3ccccc32)cc1,0,0.2987985,8916 -81573,O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-],0,0.23578471,11961 -81607,O=C(Nn1cnnc1)c1ccc([N+](=O)[O-])cc1,0,0.12602517,19632 -81623,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC(C)C)cc2)n1C,0,0.20820941,13711 -81629,O=C(NCc1cccnc1)Nc1ccccc1,0,0.19121909,14851 -81667,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1,0,0.16566156,16715 -81676,COc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1,0,0.20216666,14089 -81693,C/C(=N\O)c1ccc2c(c1)OCCO2,0,0.20043743,14194 -81735,COC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.19215348,14777 -81751,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1,0,0.22935897,12379 -81767,CN(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.42433193,5004 -81769,CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C\c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-],0,0.6666733,1395 -81807,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.18692015,15164 -81817,CCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1,0,0.26047838,10648 -81832,Cc1ccccc1OCc1nc2ccccc2[nH]1,0,0.45187327,4400 -81837,COC(=O)c1c(NC(=O)c2ccccc2)sc(C(N)=O)c1C,0,0.29616004,9034 -81839,Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.052181486,23196 -81842,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1,0,0.6471295,1592 -81868,CC(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.34204054,7270 -81869,CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(C)=O,0,0.8299907,327 -81877,COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3cccc(O)c32)cc1,1,0.45957118,4248 -81883,CC(C)NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.097028695,21516 -81889,Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1[N+](=O)[O-],0,0.6467739,1598 -81908,CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.22114536,12881 -81918,COc1ccc(OC)c(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c1,0,0.2941244,9126 -81935,COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)cc1,0,0.5708899,2482 -81965,CC(C)CCN(CCC(C)C)C(CO)(CO)CO,0,0.2878897,9369 -81977,O=C(O)c1ccc(NC(=S)N2CCCCC2)cc1,0,0.0897439,21907 -81994,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1,0,0.050781574,23224 -82009,Cc1cccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1,0,0.49254113,3635 -82016,C/C(=N\NC(=O)CC#N)C1COc2ccccc2O1,0,0.25979623,10690 -82030,CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1,0,0.32582644,7850 -82033,COc1cccc2c1OCC(C(=O)O)C2,0,0.22442517,12684 -82043,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1,1,0.5527343,2724 -82050,CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C,0,0.68586326,1227 -82058,CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21,0,0.28060484,9686 -82067,COc1ccc(S(=O)(=O)NC(C)C)cc1-n1cnnn1,0,0.18722561,15138 -82083,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.20809382,13721 -82128,COC(=O)C1=NNC2C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.20633043,13833 -82136,c1ccc(CCc2nc3ccccc3[nH]2)cc1,0,0.37145248,6347 -82138,CC(=O)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.40095147,5568 -82151,CCCn1c(SCCC(=O)O)nc2ccccc21,0,0.17579128,15964 -82161,COc1ccc(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.2781286,9802 -82167,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.25547853,10914 -82173,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.2941997,9125 -82177,Cc1cc(C)c(C)c(C(=O)c2ccccc2C(=O)O)c1C,0,0.25174695,11129 -82183,COc1cc(SC)ccc1C(=O)Nc1ccccn1,0,0.20652704,13826 -82190,O=C(Cn1cnnn1)Nc1cccc([N+](=O)[O-])c1,0,0.13583153,18898 -82194,COc1ccc(C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.19467907,14594 -82226,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.29955408,8891 -82229,CCCn1c(SCC(=O)NCCc2ccccc2)nnc1C(C)C,0,0.1008647,21302 -82235,Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)no1,0,0.2358442,11957 -82241,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11495118,20423 -82251,COC(=O)c1cc2c(ccn2C)n1C,0,0.18771678,15089 -82265,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1,0,0.10552133,21033 -82284,CCCNC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.13108933,19268 -82290,N#CCSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.21623914,13172 -82311,N#C/C(=C/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1,0,0.4473284,4504 -82350,COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.20362094,13997 -82357,Cc1nc2cc(N)ccc2n1C1CCCCC1,0,0.3246636,7882 -82359,COCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.3309867,7661 -82380,CCN(CC)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.2795332,9738 -82385,COc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(C)c1C,0,0.32186228,7993 -82395,NC1=NS(=O)(=O)NC1c1ccc(F)cc1,0,0.11569626,20375 -82411,Cc1cc2ccccc2n1CCC(=O)O,0,0.18207365,15533 -82424,CC(=O)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.1442617,18262 -82432,CCCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C,0,0.23122425,12248 -82469,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1,0,0.26915482,10240 -82477,O=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12,0,0.5077266,3389 -82488,Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1,0,0.5182014,3201 -82502,Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.06673991,22858 -82558,N#Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.15239948,17664 -82566,Cn1cc(C=O)c2cc(F)ccc21,0,0.44336006,4578 -82585,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(Br)cc1,0,0.72763044,880 -82593,Cc1[nH]c2ccccc2c1C(=O)CCl,1,0.849933,244 -82601,Fc1ccccc1-c1nc2ncccc2o1,0,0.22011696,12942 -82603,O=C(Nc1nccs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.27384174,10007 -82605,Cc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.17870684,15760 -82608,O=C(Nc1ccccn1)c1sc2cccc(F)c2c1Cl,0,0.62489176,1855 -82644,C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O,0,0.4443645,4559 -82648,CCCCCCCCCCCCOCn1c[n+](C)c2ccccc21,0,0.81032765,415 -82652,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)c(C)c1,0,0.10960689,20759 -82661,Cc1cc(C)cc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1,0,0.08359072,22193 -82663,COC(=O)c1ccc(NC(=S)NCC2CC2)cc1,0,0.22240673,12796 -82680,COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)c(C(=O)O)cc1OC,0,0.22855404,12427 -82694,CCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12,0,0.42918035,4907 -82722,CO/N=C(\C(=O)O)c1csc(NN=C(C)C)n1,0,0.24490224,11472 -82735,Cn1c(NC(=O)/C=C/c2c(F)cccc2Cl)cc(=O)n(C)c1=O,0,0.54627687,2825 -82736,CCN(CC)Cc1cc(C(=O)O)c(C)o1,0,0.1273823,19543 -82737,O=C(COc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.15263559,17642 -82752,C1=CCC(CN2CCNCC2)CC1,0,0.21512556,13231 -82764,Clc1nn2cnnc2c2ccccc12,0,0.17069407,16347 -82768,O=C1NC(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1,0,0.605931,2074 -82795,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.17577237,15967 -82798,Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C,0,0.33872706,7382 -82800,Cc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.20848961,13694 -82810,Cc1cc(N)n(Cc2ccc(Cl)cc2)n1,0,0.30200362,8799 -82841,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O,0,0.09041798,21865 -82843,O=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1,0,0.27275774,10069 -82853,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,0,0.08646618,22069 -82884,Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.111168385,20654 -82886,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)c1ccccc1,1,0.5193073,3183 -82888,COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(C)=O)s1,0,0.23036973,12312 -82900,CC(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1,0,0.3218776,7992 -82904,COc1ccccc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(=O)O)c1,0,0.13336419,19096 -82906,COc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.26872814,10253 -82919,CCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.3118492,8397 -82922,Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C,0,0.2253905,12606 -82935,CN(C)CCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.2703555,10185 -82949,Cc1ccc(NC(=O)c2cccs2)cc1[N+](=O)[O-],0,0.28614718,9444 -82950,CCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.10170836,21251 -82958,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.089081205,21942 -82959,COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc1,0,0.15884385,17212 -82971,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1,0,0.11782866,20229 -82981,CC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.26633245,10356 -82999,O=C(CSCc1c(Cl)cccc1Cl)NCc1ccccn1,0,0.2054937,13879 -83002,O=C(c1ccccc1F)N1CCOCC1,0,0.073653914,22629 -83003,O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.2696992,10221 -83006,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.38055015,6095 -83018,CCCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C,0,0.079185635,22379 -83020,CCC1CCCCN1Cc1ccc(N)cc1,0,0.30777857,8566 -83032,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1,0,0.4003228,5582 -83063,COc1cc(C2=NC(CO)(CO)CO2)cc(OC)c1OC,0,0.40176302,5538 -83071,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1C,0,0.40462026,5448 -83088,CCOC(=O)CSc1[nH]c2cc(OC)ccc2c1[N+](=O)[O-],0,0.34759277,7080 -83089,O=[N+]([O-])/C(Cl)=C1\NCCN1Cc1ccc(Cl)nc1,0,0.29124,9232 -83090,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cn1,0,0.5274859,3066 -83091,COc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.23462233,12027 -83104,Cc1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.17407662,16087 -83155,CCn1nnnc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1,0,0.35741192,6770 -83160,CCOC(=O)CNC(=O)/C=C/c1ccccc1Cl,0,0.18084572,15632 -83166,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)c1,0,0.17884848,15752 -83178,Cc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O,0,0.15073387,17778 -83180,CN(C)c1ccc(CNc2ncn[nH]2)cc1,0,0.20334321,14018 -83185,CC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.4082007,5367 -83208,CC(C)(C)NC(=O)COc1ccc(CNCc2cccnc2)cc1,0,0.20722306,13776 -83217,CCOC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1,0,0.1977595,14377 -83225,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1C,0,0.3107631,8442 -83229,CC(=O)c1sc(NC(=O)CCCOc2ccccc2C)nc1C,0,0.32714695,7786 -83239,CCCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.21224499,13422 -83254,NNC(=O)CNc1cccc(Cl)c1,0,0.29898995,8910 -83259,COc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)cc1,0,0.5481021,2795 -83285,CC1CCN(CC(=O)NCCc2ccc(F)cc2)CC1,0,0.23022568,12325 -83316,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,0,0.263096,10524 -83326,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)n1,0,0.3344611,7531 -83329,CCOC(=O)c1sc(Nc2nc(C)cc(OC)n2)nc1C,0,0.5582667,2656 -83332,CC(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.40810964,5370 -83374,COC(=O)CSc1nc(C)c2c(n1)CCCC2,0,0.26993456,10206 -83377,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1ccccc1Br,0,0.56016034,2626 -83389,Cn1c(SCC2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1,0,0.16050085,17098 -83394,CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21,1,0.16563702,16720 -83407,COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C(C)C)s2)CC1,0,0.114357054,20462 -83412,CN(C)C(=O)c1ccc(N/C=C(\C=O)c2nc3ccccc3o2)cc1,0,0.794308,499 -83413,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.24052049,11721 -83424,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.08051774,22316 -83445,COc1cccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)c1,0,0.42513114,4992 -83465,COc1ccccc1-c1ccc(=O)n(CC(=O)NCC2CCCO2)n1,0,0.08815696,21988 -83476,CC(C)OC(=O)Cn1cc(C#N)c2ccccc21,0,0.20022742,14211 -83496,CCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1,0,0.3802459,6101 -83565,CCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.20403546,13973 -83575,Cc1cc(N2C(=O)C3C4CCC(C4)C3C2=O)no1,0,0.2531456,11060 -83577,COc1ccccc1C/C(N)=N/OC(=O)c1ccco1,0,0.16090092,17079 -83593,Cc1ccccc1NC(=O)CCN1CCCC1,0,0.13439369,19008 -83609,CCS(=O)(=O)CCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.20693007,13797 -83630,O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1Cl,0,0.23491968,12006 -83644,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC,0,0.32798225,7757 -83648,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.26110652,10624 -83650,Cc1ccccc1OCC1CNC(=O)O1,0,0.1900887,14936 -83658,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.035226822,23391 -83665,O=C(NCc1ccc2c(c1)OCO2)NC1CCCCC1,0,0.14939561,17894 -83666,COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1,1,0.67439395,1322 -83667,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)CC1,0,0.08123142,22289 -83692,CCOC(=O)N/N=C\c1cccc(OC)c1,0,0.27828515,9798 -83708,CN=C(Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.32247922,7968 -83711,CCN(CC)CCC(=O)c1ccc(F)cc1,0,0.47839257,3910 -83744,Fc1ccccc1CSCc1nc2ccccc2[nH]1,0,0.43210438,4837 -83756,CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1,0,0.21585234,13193 -83795,Cc1c(NC=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C,0,0.36061716,6668 -83813,Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCC1CC=CCC1,0,0.34367692,7213 -83835,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCO1,0,0.32034978,8051 -83843,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccc(C)cc21,0,0.14695054,18071 -83844,O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccco1,0,0.48122957,3855 -83860,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.17125334,16308 -83873,Cc1sc2nc(SCC(=O)N(CCO)CCO)nc(N)c2c1C,0,0.3858376,5934 -83874,N/C(=N\OC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.17529118,16000 -83876,CCNC(=O)C(=O)NCc1ccncc1,0,0.13422222,19028 -83882,Cc1ccc(C(=O)NC(C#N)=C(Cl)Cl)cc1,1,0.40663856,5408 -83901,CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1,1,0.7344984,827 -83914,COc1ccc(Cl)cc1NC(=O)C(OC)c1ccccc1,0,0.25190607,11123 -83916,CCOC(=O)C(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(C)C,0,0.5382879,2929 -83920,Cc1cc(NC(=O)COc2ccccc2C)no1,0,0.1504658,17803 -83950,CCCCCn1nnc2c(=O)oc3ccccc3c21,0,0.35057017,6984 -83969,Nc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-],0,0.3165262,8213 -83980,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccncc1,0,0.17894776,15746 -83985,COCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,0,0.19919375,14296 -83986,C=CCOc1cccc(CNn2nnnc2N)c1,0,0.11074451,20680 -84002,C/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N/NC(N)=S,0,0.3392047,7363 -84050,COc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1,0,0.25673467,10853 -84058,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.23228802,12185 -84067,COC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F,0,0.1632596,16893 -84081,O=C(Cn1nnc2ccccc21)c1ccc(Br)cc1,0,0.37831455,6160 -84088,CC(=O)Nc1n[nH]c(-c2ccc(C)cc2)c1C,0,0.31175599,8400 -84120,CC(=O)Nc1ccc(-c2ccnc(-c3ccc(NC(C)=O)cc3)n2)cc1,0,0.5013347,3485 -84128,O=C(CCN1CCOCC1)c1ccc(Br)cc1,1,0.8624278,193 -84167,CC(=O)NC1=NN(C(C)=O)C(c2ccc(C)cc2)S1,0,0.15658961,17364 -84169,N#CCC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.37044975,6378 -84170,COc1cc(-c2nc(=S)[nH][nH]2)cc(OC)c1OC,0,0.37342393,6280 -84201,Cc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1C,0,0.27996454,9716 -84221,COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC,0,0.22582652,12581 -84236,CCOC(=O)c1cccc(NC(=O)N2CCOCC2)c1,0,0.09562517,21589 -84244,CC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1,0,0.39637733,5678 -84265,OCCCc1cn(-c2ccccc2)c2ccccc12,0,0.42731628,4947 -84282,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1,0,0.2755312,9913 -84296,COc1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.23853266,11813 -84324,CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.265969,10370 -84329,CCc1cc2cc(OC)ccc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.29298753,9171 -84336,CCOC(=O)CC1(C)SC(NC(C)=O)=NN1C(C)=O,0,0.13632394,18860 -84351,CCCN(CCC)CC(O)Cn1c2ccccc2c2ccccc21,0,0.6046763,2093 -84369,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)cc2)n1,0,0.17465353,16038 -84376,Cc1sc(NC(=O)Nc2ccccc2)c(C(N)=O)c1C,0,0.5027932,3460 -84416,COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OC,0,0.11540126,20396 -84451,COc1ccc(-c2nc3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.8285618,332 -84470,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1,0,0.336023,7474 -84475,O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1,0,0.13218164,19182 -84483,CC(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1,0,0.10459181,21091 -84490,CC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.48269802,3817 -84492,Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2,0,0.6923949,1173 -84498,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,0,0.45639482,4305 -84507,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Cl,0,0.6049149,2089 -84521,COc1ccccc1/C=C/C=N/n1c(C)nnc1C,0,0.59860736,2167 -84523,COc1ccc(N2CC(C(=O)OC(C)C(=O)c3ccccc3)CC2=O)cc1,0,0.11071151,20682 -84547,CN(C)CCOC(=O)CC12CC3CC(C1)CC(CC(=O)OCCN(C)C)(C3)C2,0,0.17731863,15859 -84566,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccccc1Br,0,0.13966085,18600 -84574,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1,0,0.4757732,3959 -84589,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.24075398,11707 -84593,CCCn1c(-c2ccncc2)n[nH]c1=S,0,0.17512615,16011 -84594,Cc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1,0,0.4745943,3979 -84608,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC,0,0.15671182,17357 -84613,N#CCC(=O)N/N=C/c1ccccc1Cl,0,0.2915328,9222 -84615,CCN(CC)c1ccc(N2C(=O)CSC2=S)cc1,0,0.63432777,1744 -84620,O=C(Cc1ccccc1)NCc1ccccn1,0,0.14897928,17927 -84627,COCCNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.06879132,22788 -84661,Cc1cc(C)nc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)n1,0,0.3096713,8488 -84687,CCc1nc2sc3c(O)cc(=O)[nH]c3c2cc1C,0,0.4478213,4486 -84692,C=CCNC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.08703491,22047 -84701,O=C(Nc1ccccc1C(F)(F)F)c1c(F)cccc1Cl,0,0.45613217,4315 -84717,CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.5114185,3325 -84720,Cc1nc2ccccc2c2nc(NC(=O)C(F)(F)F)nn12,0,0.36126912,6653 -84739,CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.37335148,6284 -84740,Nc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.16644715,16651 -84746,CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)C1CC1,0,0.26237062,10555 -84752,Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.21033004,13562 -84771,Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2755706,9911 -84774,COc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1,0,0.50977916,3355 -84793,O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1,0,0.29570222,9054 -84806,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,0,0.13870324,18663 -84834,O=Cc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.11976121,20101 -84900,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1Br,0,0.33323494,7576 -84915,Cc1cc(C)cc(NC(=O)c2c(C)nc3ccccn23)c1,0,0.4663093,4122 -84921,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1OC(C)=O,0,0.16416138,16822 -84926,Cc1ccc(CNC(=O)C2COc3ccccc3O2)cc1,0,0.36243075,6623 -84935,C/C=C/C(=O)Nc1nnc(C2CCCCC2)s1,0,0.43967026,4667 -84954,O=C(CNC(=S)NC(=O)c1ccccc1Br)c1ccccc1,0,0.29459894,9099 -84962,CC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.1434081,18320 -84982,COc1ccc(NC(=O)CCN2CCOCC2)c(OC)c1,0,0.115139134,20409 -84986,N#Cc1ccccc1CSC1=NCCS1,0,0.27045843,10180 -84997,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1,0,0.11713305,20276 -84999,O=[N+]([O-])c1ccc(Nc2cccc(F)c2)nc1,1,0.3236712,7927 -85011,CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.2632189,10515 -85071,COc1ccc2oc(=O)c(-c3cn4ccc(C)cc4n3)cc2c1,1,0.6946338,1155 -85078,CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,0,0.3617085,6643 -85082,O=[N+]([O-])c1cccc(CNCc2ccccc2)c1,0,0.3331645,7580 -85096,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.26042798,10653 -85127,O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1,0,0.38386062,5990 -85163,Cc1cccc(OCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.39635426,5679 -85168,COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12,0,0.31757522,8168 -85208,Cc1cc(C)n(-c2cc(Cl)ccc2[N+](=O)[O-])n1,0,0.4039437,5468 -85209,COc1ccc(Oc2cc(Cl)nc(N)n2)cc1,0,0.48022243,3874 -85214,Cc1c(N)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.50262684,3467 -85223,CC[n+]1c(C)sc2cc(C)ccc21,0,0.28799486,9364 -85236,COc1ccc(/C=N\NC(=O)c2cccc(Br)c2)c(OC)c1,0,0.56789964,2514 -85247,O=C(Cn1nnc2ccccc21)Nc1ccccc1[N+](=O)[O-],0,0.14197473,18420 -85253,Cc1ccc(-n2c(CCc3nc4ccccc4[nH]3)n[nH]c2=S)cc1,0,0.4803404,3867 -85254,Nc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.26139763,10603 -85279,Cc1ccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1,0,0.2450465,11465 -85289,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1OC,0,0.17103817,16321 -85295,Cc1ccc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C)cc1,1,0.6542939,1519 -85303,CC(C)OCCCNC(=O)Nc1cccc2ccccc12,0,0.11670113,20300 -85305,CCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.110489994,20696 -85306,C/C(=N\O)c1oc2ccc3c(C)cc(=O)oc3c2c1C,0,0.60342795,2107 -85323,COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.32649538,7820 -85325,CCn1c(C)[n+](CCOC(C)=O)c2cc(Cl)c(Cl)cc21,0,0.43473372,4775 -85326,CCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1,0,0.66471785,1413 -85336,CCC(=O)NC(c1ccccc1)c1c(OC(C)=O)ccc2ccccc12,0,0.4284419,4919 -85366,Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1C,0,0.36298028,6604 -85370,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2Cl)n1,0,0.29476762,9094 -85371,Cc1ccc(S(=O)(=O)CC(=O)N2CCOCC2)cc1,0,0.115303196,20403 -85390,O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl,0,0.41661814,5162 -85407,COc1ccc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,1,0.3477904,7071 -85436,CCCCn1c(SCC(=O)N(C)C)nnc1-c1ccncc1,0,0.08275591,22231 -85446,CCOC(=O)c1cnc(SCC(=O)N2CCC(C(N)=O)CC2)nc1N,0,0.06876266,22790 -85475,CCC(C(=O)OC)n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.35094485,6970 -85481,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1)c1ccc(F)cc1,0,0.104479134,21099 -85482,CCOC(=O)Cn1cc(C#N)c2cccc(CC)c21,0,0.32488605,7876 -85491,COC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1,0,0.5190583,3187 -85495,C=CCCC(=O)Nc1ccc(Br)cn1,1,0.278116,9804 -85536,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1,0,0.3964665,5674 -85541,CC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1,0,0.5574368,2666 -85542,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)cc1,0,0.2208716,12894 -85553,CCN=C1SC(CC(N)=O)C(=O)N1CC,0,0.11142751,20632 -85556,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.1094511,20776 -85578,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccn1,0,0.8220238,362 -85587,CC(C)(C)Nc1c(-c2cccs2)nc2ccccn12,0,0.5690414,2503 -85619,CCOc1ccc(C(=O)NCC2CCCO2)cc1OCC,0,0.12618431,19618 -85631,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)C(C)(C)C)CC2)cc1,0,0.29627174,9028 -85632,Cc1nc2ccccc2n1C1CCN(C(=O)Nc2ccccc2)CC1,0,0.25827497,10757 -85638,Cc1ccc(C)c(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,0,0.4658672,4131 -85641,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3)n2)cc1OC,0,0.1158467,20367 -85659,O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.1379833,18718 -85673,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,0,0.78343666,548 -85677,CCOC(=O)c1ccc2c(c1)n(CC)c(C)[n+]2CC,0,0.3661891,6511 -85678,CCOc1cc(CNCc2ccccn2)cc(Cl)c1OC,0,0.47944152,3891 -85679,COc1cc(CNCC2CCCO2)ccc1OCC(N)=O,0,0.15482193,17497 -85684,COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2C)c1,0,0.08337885,22208 -85686,Cn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.19729017,14408 -85695,CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C,1,0.12029328,20064 -85721,CC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12221163,19936 -85729,COc1ccc(/C=N/NC(=O)C2C3CCCCC32C)cc1OC,0,0.26637855,10352 -85734,CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C,0,0.58740604,2288 -85750,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,0,0.1846618,15336 -85775,Cc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1,0,0.41202006,5265 -85809,COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)N3CCOCC3)n2)cc1,0,0.116698064,20301 -85818,COc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1,0,0.22644784,12544 -85823,O=C(NCCO)c1nsnc1NCCCl,0,0.23104192,12261 -85833,CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.20578556,13866 -85846,Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(CN3CCC(C)CC3)cc2)n1,0,0.22765476,12472 -85879,c1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.40960112,5331 -85893,CCCN1C(=O)/C(=C\C=C2\N(CC)c3ccccc3C2(C)C)SC1=S,0,0.50004476,3507 -85938,NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.100917466,21298 -85941,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1ccccn1,0,0.16895881,16463 -85960,COc1ccccc1NC(=O)CCC(=O)N(Cc1ccc(OC)c(OC)c1)c1nccs1,0,0.23264477,12158 -86027,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCO1,0,0.22140925,12867 -86058,CC(C)CC(=O)Nc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.11466781,20441 -86089,COc1cccc(OC2OC3COC(C)(C)OC3C(O)C2NC(C)=O)c1,0,0.26692197,10322 -86091,CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.1268159,19581 -86099,CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C,0,0.70260847,1080 -86114,CN(C)CCNC(=O)/C(=N\O)c1ccccn1,0,0.13342719,19092 -86122,COc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.4769552,3937 -86135,CCCC(=O)NC(Oc1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.37951726,6120 -86152,Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21,0,0.58528745,2307 -86154,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2ccccc2)cc1,0,0.24952847,11231 -86177,COc1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.15057747,17790 -86180,CCOc1ccc(-c2nnn(CCC#N)n2)cc1OC,0,0.20546032,13884 -86249,CCOc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,0,0.17476937,16028 -86253,CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.17739467,15854 -86257,COCCNC(=O)C(OC(=O)c1nsc(Cl)c1Cl)C(C)C,0,0.17166618,16261 -86265,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.3275594,7774 -86266,Nc1cc(F)ccc1N1CCCCCC1,0,0.32042536,8046 -86282,O=S1(=O)CC(O)C(NCCO)C1,0,0.15458037,17517 -86324,Cc1cc(C)cc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.23065108,12293 -86327,CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.35617825,6806 -86330,COc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.14405797,18282 -86350,CCCCc1ccc(NC(=O)C(C)CC)cc1,0,0.19242345,14752 -86378,CCn1c(/C=C/c2ccccc2)nc2ccccc2c1=O,0,0.8890382,120 -86393,CC(C)(C)C(=O)CN1C2=NCCN2c2ccccc21,0,0.17696033,15882 -86394,CCOCCCNc1nc(C)nc2c1nnn2Cc1c(F)cccc1Cl,0,0.60886896,2036 -86396,Clc1ccc(-c2ncc3ccccn23)c(Cl)c1,0,0.6014602,2133 -86398,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.14308733,18345 -86413,COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1,0,0.4869434,3738 -86437,Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.6178175,1948 -86445,O=C(NCCc1ccccc1)c1ccccc1F,0,0.21340358,13346 -86453,S=C(Nc1ccccc1)N1CCOCC1,0,0.118677594,20185 -86519,O=C(COc1cccc2cccnc12)Nc1ccccc1,0,0.37019047,6383 -86535,COCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.13785858,18726 -86540,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.2178633,13071 -86542,COc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2,0,0.29188085,9208 -86545,CC(C)(C)c1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1,1,0.1568343,17350 -86562,Cc1nn(C)cc1-c1csc(N)n1,0,0.20633815,13832 -86567,Cc1cc(-c2nc3ccccc3[nH]2)ccc1N,0,0.6390492,1689 -86578,CC(CN1CCOCC1)OC(=O)Cc1ccc(Cl)cc1,0,0.19456176,14604 -86607,Nc1[nH]ncc1-c1ccc(Cl)cc1,0,0.37482104,6245 -86613,Nc1nc(SCc2ccc(F)cc2)ns1,0,0.27037963,10183 -86640,O=C(/C=C\Nc1ccccc1Br)c1ccc2c(c1)OCO2,0,0.6806986,1263 -86645,CCN1CCCC1CNC(=O)C(=O)Nc1ccccc1,0,0.21905899,12999 -86650,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC,0,0.3038055,8720 -86723,CC(=O)c1ccc(NC(=O)N2C3CCC2CC(O)(c2cccnc2)C3)cc1,0,0.19214664,14778 -86745,Cc1nc2cc(NCc3cccs3)ccc2n1C,0,0.4203947,5092 -86754,Cn1ccnc1C(O)c1ccccc1,0,0.20663856,13820 -86757,COc1ccc(C(=O)NCCSCc2ccccc2)cc1OC,0,0.1447285,18230 -86767,N#CC(C#N)=Cc1ccc(N2CCOCC2)cc1,0,0.36643517,6500 -86790,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NCC1OCCc2ccccc21,0,0.07548189,22535 -86806,CCN(CC)C(=O)CCSc1nnc(-c2ccco2)o1,0,0.07074009,22723 -86812,CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.18906932,15001 -86813,Cc1cccc(C)c1NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.3796714,6118 -86823,CCCCNC(=O)CSc1nc(CCC)nc2ccccc12,0,0.1706428,16351 -86834,CCc1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.2515354,11141 -86852,CC(C)(C)NC(=O)CN1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.09629694,21555 -86877,CCN(CC)CCSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,0,0.4496002,4451 -86911,CCNC(=S)N1CCN(C(=O)C(Cc2ccccc2)NC(C)=O)CC1,1,0.0864,22072 -86938,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccccc1,0,0.26853424,10261 -86943,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1,0,0.21924976,12990 -86947,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccoc1,0,0.38381568,5993 -86951,Cn1cc(NC(=O)CCl)cn1,0,0.5700533,2487 -86958,c1ccc(CCn2cnc3ccccc32)cc1,0,0.31751433,8173 -86965,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccs1,0,0.30311927,8750 -86966,CC(Sc1nc(NC(C)(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1,0,0.2875183,9389 -86973,COC(=O)CSc1nc(NC(C)C)nc(N(C)C)n1,0,0.17740668,15852 -86999,CCCNC(=O)C1CC(=O)N(c2ccc(OCC)cc2)C1,0,0.11304935,20535 -87039,CCN(CC)c1ccc([N+](=O)[O-])c2cccnc12,0,0.53742725,2943 -87048,CC(C)CSc1nc2ccccc2[nH]1,1,0.173528,16125 -87086,CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N,0,0.59661967,2186 -87091,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.0753359,22545 -87113,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,0,0.2636745,10482 -87131,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,0,0.22225119,12806 -87137,CCCCC(=O)Nc1cc(OCC)c(NC(=S)NC)cc1OCC,0,0.27963015,9730 -87151,O=C(COC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.2171659,13107 -87199,CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C,0,0.070206545,22734 -87229,Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCCCC1=O,0,0.47063702,4059 -87239,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,0,0.19986308,14238 -87244,COc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1,0,0.20418374,13963 -87249,O=C(O)C1CCN(Cc2cccnc2)CC1,0,0.18492758,15320 -87265,Cc1cc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)no1,0,0.18817149,15063 -87270,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.12401414,19790 -87276,Cc1cc(C)nc(Oc2ccc([N+](=O)[O-])cc2)n1,0,0.4467572,4518 -87302,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.20549719,13878 -87315,CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1,1,0.35254464,6920 -87334,Cc1ccccc1NC(=S)N1CCCC(c2nc3ccccc3[nH]2)C1,0,0.38178802,6049 -87360,CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(OC)cc1,0,0.5625698,2591 -87372,CC(NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C,0,0.3184566,8124 -87374,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1,0,0.2543719,10979 -87405,COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=O)N1,0,0.22493428,12648 -87406,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCOCC1,0,0.07516957,22553 -87415,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.116804495,20296 -87422,CCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O,0,0.30600494,8637 -87432,Cn1cc(-c2ccno2)c(C(=O)O)n1,0,0.10824295,20845 -87436,CCn1nnc2c(=O)oc3ccccc3c21,0,0.3270428,7791 -87443,Cc1cccc(Nc2nc(CC(=O)O)cs2)c1,0,0.15349536,17585 -87446,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.0828761,22224 -87459,COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1,0,0.21308005,13366 -87469,NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,0,0.15741843,17309 -87482,COc1cc(/C=N/NC(=O)c2nonc2N)cc(OC)c1OC,0,0.45803085,4284 -87499,COc1ccccc1/C=C/C=N/NC(=O)c1ccccn1,0,0.46774355,4104 -87514,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1C,0,0.12011829,20076 -87541,CS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1,0,0.2898624,9291 -87551,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2F)C1,0,0.18430632,15367 -87558,O=Cc1c(N2CCOCC2)nc2ccccn2c1=O,0,0.2707448,10169 -87560,O=C(NCC1CCCO1)c1cc([N+](=O)[O-])ccc1Cl,0,0.11451932,20449 -87624,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(F)c1,0,0.14737879,18044 -87642,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)s1,0,0.13266042,19148 -87650,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)c(C)c1,0,0.17047594,16355 -87681,CCCCNC(=S)N1CCN(C)CC1,0,0.1910816,14860 -87739,COc1nc(NCCO)nc(Nc2ccccc2F)n1,0,0.30506277,8676 -87744,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.4471211,4511 -87753,CC(C)=N/N=C(/c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2,0,0.24798857,11298 -87773,CC1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2C)C1,0,0.03129956,23410 -87807,COc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1,0,0.49232548,3639 -87863,COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1,1,0.7975088,477 -87867,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1,0,0.12668346,19590 -87872,COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccco1,0,0.30103803,8837 -87898,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3c2=O)cc1,0,0.19743584,14396 -87904,CCCCNC(=O)c1cc2ccccc2s1,0,0.3733535,6283 -87908,CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1,0,0.4113419,5283 -87911,COc1ccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.51568025,3251 -87920,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.9415823,26 -87932,COC(=O)CCSCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1OC,0,0.28578013,9458 -87940,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.5444694,2846 -87944,COc1cccc(CNC(=O)CCN2C(=S)NC(C)(C)CC2C)c1,0,0.11485678,20432 -87958,COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.44557798,4538 -87981,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)cc2)CC1,0,0.288465,9343 -87983,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCOC(C)C)ccc3c2=O)cc1,0,0.2306439,12295 -87986,NNC(=O)COc1cccc(Oc2ccccc2)c1,0,0.294469,9109 -87995,Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1,1,0.7056365,1056 -87996,Cc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-],0,0.6388816,1695 -88021,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.21768594,13084 -88042,Cc1c(NC(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2821517,9616 -88083,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1OCC,0,0.935954,32 -88092,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)no1,0,0.13893417,18650 -88099,Cc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)no1,0,0.15150712,17726 -88121,Cc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.28315255,9581 -88156,COCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,0,0.36252818,6616 -88163,Cc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1ccco1,0,0.20246504,14073 -88201,COc1ccc(-n2c(CN3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.41917893,5115 -88204,CCCN(CCC)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3684906,6439 -88212,COc1ccc(C2C(C(=O)NCc3ccccn3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.11033684,20709 -88228,CCOCCCNC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(OC)cc1,0,0.17730625,15860 -88267,CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O,0,0.12667553,19594 -88270,OCCNC(=S)Nc1ccc2nsnc2c1,0,0.18299122,15460 -88314,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.3908078,5816 -88323,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)cc1,0,0.2297174,12365 -88326,O=C(CSc1nnc(COc2ccccc2)o1)N1CCOCC1,0,0.06822748,22810 -88356,CC#CC[N+](C)(CC#CC)CC(=O)c1ccccc1,0,0.33398265,7547 -88368,C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1,0,0.28011185,9713 -88403,Cc1cccc(C(=O)NNC(=O)Nc2ccccc2)c1,0,0.13707604,18795 -88429,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(F)cc1,0,0.30091822,8841 -88435,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.23514083,11995 -88441,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl,0,0.29228207,9193 -88443,CCN(CC)CCCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.41585225,5186 -88455,COC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)c2ccccc12,0,0.1940272,14638 -88458,Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2C)cc1,0,0.5654465,2546 -88476,O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(F)cc1,0,0.23132528,12240 -88493,O=C1CCC/C1=C/Nc1ccc(Cl)cc1,0,0.45997772,4240 -88501,CC(NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1,0,0.09916615,21410 -88505,Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1,0,0.43387708,4795 -88512,O=C1c2cccc3cccc(c23)C(=O)N1c1ccccn1,0,0.5743566,2446 -88526,COc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1OC,0,0.2996184,8886 -88547,CC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1,0,0.3027792,8766 -88550,Cc1ccc2nsnc2c1NC(=O)c1cncc(Br)c1,0,0.44716176,4508 -88575,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1,0,0.30599964,8638 -88580,CCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1,0,0.26357782,10487 -88590,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.29411057,9127 -88610,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1F,0,0.11894486,20163 -88622,COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2)c(OC)c1,0,0.7328061,841 -88629,CNC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C,0,0.121932715,19954 -88648,COC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,0,0.29395276,9133 -88665,CCOC(=O)C1C(CC)NC(=S)NC1(C)O,0,0.15564214,17437 -88687,CNc1cc(F)nc(F)n1,0,0.24350172,11558 -88711,Nc1c(N2CCCCC2)c2ccccc2oc1=O,0,0.4913303,3659 -88714,CCC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1,0,0.39316237,5751 -88722,COc1ccc(CCNC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1OC,0,0.114742644,20439 -88734,CCOP(=O)(O)c1cccc(OCCOCCOc2cccc(P(=O)(O)OCC)c2)c1,0,0.3462106,7129 -88740,O=C1CSC(c2ccccc2)N1CC(O)c1ccc([N+](=O)[O-])cc1,0,0.24649982,11385 -88774,CC(C)(C)OC(=O)N/N=C\c1ccc([N+](=O)[O-])s1,0,0.41614106,5177 -88811,CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1,0,0.31466684,8279 -88822,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,0,0.3237669,7922 -88842,C=CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.41034535,5309 -88853,CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1,0,0.29763225,8966 -88864,COc1ccccc1NCC(=O)N/N=C(\C)c1cccs1,0,0.18591407,15244 -88867,CC(C)(C)OC(=O)NNC(=O)c1cccs1,0,0.16412021,16828 -88887,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccco2)cc1,0,0.13091658,19283 -88892,CCN=C1SC(C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CC,0,0.12538527,19691 -88903,Nc1ccccc1N=c1ssnc1Cl,0,0.43985268,4660 -88911,Cc1nc2c(ccc3c([N+](=O)[O-])cccc32)c(C)c1C,0,0.8045032,438 -88916,CCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(CC)cc1,0,0.16346884,16874 -88921,Cc1cccc(C)c1OC(=O)Cc1ccccc1,0,0.31806618,8148 -88956,CCOC(=O)N(NC(=O)C(O)(C(C)C)C(C)C)c1ccccc1,0,0.26840317,10264 -88973,CCOC(Cn1cc(C)c(=O)[nH]c1=O)OCC,0,0.120351866,20058 -88977,Cc1cc(CNC(=O)Cc2ccccc2)c2ccccc2n1,0,0.29855672,8930 -88987,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccc(C)cc2C)CC1,0,0.03349567,23398 -89028,Cc1ccc(OCc2n[nH]c(=S)n2N)cc1C,0,0.2987053,8922 -89053,CN(C)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.13639805,18852 -89056,Cc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F,0,0.14620256,18120 -89061,Cc1cc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2n1,0,0.16223176,16979 -89063,COCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.14774649,18009 -89079,CCOc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OCC,0,0.15621212,17398 -89107,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Br)cc1F,0,0.3978508,5639 -89134,COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC1CCC(C)CC1,0,0.17289512,16170 -89137,Cc1ccsc1/C=N/NC(=O)c1ccncc1,0,0.19993934,14230 -89186,COc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1,0,0.4097361,5329 -89200,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccccc2F)C1,0,0.24402183,11523 -89217,C=CCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.04713118,23279 -89218,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(C)o2)c1,0,0.40170816,5539 -89223,CCOC(=O)c1ccc2ncc(-c3ccccc3)nc2c1,0,0.39093962,5811 -89225,Cc1occc1C(=O)N/N=C/C=C\c1ccccc1[N+](=O)[O-],0,0.66237634,1436 -89240,COc1ccc(Br)cc1/C=N/NC(=O)c1ccco1,0,0.51508534,3266 -89247,COC(=O)c1cc(Cl)nc2ccccc12,0,0.27527663,9939 -89253,COc1ccc(-n2ccnc2SCC(=O)NCc2ccccc2)c(OC)c1,0,0.17313494,16157 -89283,CC(/C=N/NC(=O)c1ccco1)=C\c1ccccc1,0,0.6958214,1143 -89301,CCOC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.6565983,1496 -89308,Cc1cccc(OCC(=O)N/N=C\c2cccn2C)c1C,0,0.24843298,11274 -89309,C=CCOc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1OCC,0,0.14446175,18250 -89315,COc1cc(C(=O)NCC(=O)N/N=C(/C)c2ccc3c(c2)CCCC3)cc(OC)c1OC,0,0.34384096,7202 -89333,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(OC)c(OC)c1)C(=O)NCCOC,0,0.22263114,12782 -89336,c1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCCCC4)c23)cc1,1,0.87362766,153 -89360,Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c(C)c1,0,0.5165492,3235 -89365,C=CCn1c(=N)n(CC(=O)c2ccc(OC)cc2)c2ccccc21,0,0.4262968,4969 -89371,COc1ccc(/C(C)=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1,0,0.7009301,1097 -89373,COC(=O)c1sccc1NC(=S)Nc1ccc(OC)cc1,0,0.237815,11860 -89394,CCOC(=O)CSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.21245825,13407 -89401,CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1,0,0.7955697,491 -89417,CCOC(=O)c1ccc(NC(=O)NCc2c(C)nn(CC)c2C)cc1,0,0.23245388,12173 -89421,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.15064475,17783 -89428,CCc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)OC3)cc1,0,0.6369377,1718 -89429,O=C(N/N=C/c1ccc(F)cc1)c1ccccc1,0,0.3163617,8222 -89442,CCOCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2C)Sc2ccccc21,0,0.65581834,1506 -89492,Cc1cccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)c1,0,0.59805435,2173 -89497,COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.19984378,14241 -89501,CCN(CC)C(=O)Cc1cn(C)c2ccccc12,0,0.1613541,17045 -89503,Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1,0,0.6256362,1844 -89511,Cc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1,0,0.60478437,2091 -89514,O=C1CSC(c2ccccn2)N1c1ccccc1F,0,0.21220775,13426 -89535,CC(=O)c1ccc(Cc2ccccc2)cc1,0,0.33298293,7585 -89546,COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc1OC,0,0.3630578,6603 -89606,Nc1c(C(=O)Nc2ccc(F)cc2)sc(=S)n1-c1ccccc1F,0,0.6520565,1543 -89613,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,0,0.65682274,1492 -89614,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(OCC)c(OCC)cc4c3=O)cc2)CC1,0,0.256561,10866 -89621,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.80058515,455 -89624,COc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.30491987,8681 -89633,COc1ccc(CN2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.09992758,21370 -89653,CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(C)cc3)c(=S)[nH]c21,0,0.6342796,1745 -89668,Cc1cccc(CSCc2ccc(C(=O)NCC3CCCO3)o2)c1,0,0.20222893,14084 -89676,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2Cl)CC1,0,0.07072835,22724 -89688,Cc1cc(C)cc(N2C(=O)CSC2c2ccccn2)c1,0,0.2827616,9598 -89734,COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(=O)c2ccccc21,0,0.3662543,6509 -89744,O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.16582635,16698 -89749,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.07005611,22742 -89761,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1,0,0.32552996,7862 -89779,CC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccc(C)cc21,1,0.7655536,649 -89790,CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.22668585,12527 -89801,COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1,0,0.46944392,4080 -89816,COc1ccc(-n2nc(C(=O)NCc3cc(OC)ccc3OC)c3c4ccccc4n(C)c3c2=O)cc1,0,0.40011227,5584 -89821,CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1,0,0.08791895,21996 -89831,COc1cccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(C)cc3)o2)c1,0,0.3286377,7730 -89845,COc1ccc(CNC(=O)CSc2cc(=O)n(C)c3ccccc23)cc1,0,0.45633614,4308 -89846,COC(CNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C)OC,0,0.105060674,21064 -89859,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c(OC)c1,0,0.18357721,15425 -89869,Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(Cl)c1,0,0.48168966,3846 -89873,CCc1cccc(C)c1NC(=S)NCC(c1cccnc1)N(C)C,0,0.20445383,13948 -89900,CCOc1ccc(CNC(=O)CCSCc2ccccc2F)cc1OC,0,0.29717413,8990 -89908,C#CC[N+]1(C)C2CCC1CC(O)C2,0,0.39192867,5779 -89909,COc1cccc(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)c1,0,0.27854168,9784 -89928,Cc1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1,0,0.6183266,1938 -89930,CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C,0,0.4455741,4539 -89937,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)c1,0,0.67337275,1329 -89943,Cc1cccc(NC(=S)NCc2ccco2)n1,0,0.22889052,12402 -89964,CCOc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCC,0,0.36143228,6649 -89987,Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1,1,0.881977,137 -90018,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.16884442,16474 -90047,COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.2588954,10728 -90053,COc1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1,0,0.5921176,2233 -90067,CC1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.38478872,5960 -90101,CCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1,0,0.23025885,12321 -90109,O=C1N/C(=N\N=C\c2ccco2)SC1Cc1ccc(F)cc1,0,0.4388459,4684 -90116,O=C(O)c1ccc2c(c1)ncn2C1CCCC1,0,0.11447206,20450 -90153,O=C1C=C(Nc2ccccc2)c2ccccc2C1=O,1,0.6479075,1584 -90172,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1,0,0.8720592,160 -90174,CC(=O)c1ccc(NC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.3377001,7417 -90180,Cc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.13817355,18708 -90201,CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21,1,0.9616044,6 -90205,Nc1c([N+](=O)[O-])cc(-c2cnc[nH]2)cc1[N+](=O)[O-],0,0.35299948,6908 -90206,Cc1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.30866992,8526 -90207,Cc1nnc(-c2ccccc2)o1,0,0.16751227,16575 -90212,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,0,0.7814817,561 -90243,CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1,0,0.4859968,3764 -90272,CCCCCCCC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21,0,0.6566312,1495 -90275,COc1cccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1,0,0.3863525,5922 -90303,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1cccc(OC)c1,0,0.15889466,17209 -90306,COc1ccc2o/c(=N/NC(=O)c3cccs3)c(C(N)=O)cc2c1,0,0.40107685,5564 -90308,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.2384654,11814 -90314,CC(C)C(=O)NN(C(=O)c1ccccc1)c1ccccc1,0,0.18110962,15611 -90326,O=C(O)CN1CCN(Cc2ccccc2F)C1=O,0,0.0933764,21712 -90345,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(O)cc1,0,0.3716733,6338 -90365,Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.3522229,6933 -90389,COc1cccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1,0,0.13153708,19232 -90425,CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.13731834,18769 -90498,O=C(O)CC(CNS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.099073105,21415 -90509,CCn1cc(C2=NC(CCSC)CO2)c2ccccc21,0,0.2969018,9006 -90529,CCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.3474761,7083 -90530,CC(=O)c1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.32155943,8002 -90532,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O,0,0.08095354,22302 -90548,Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C,0,0.37373117,6272 -90570,CCOC(=O)c1ccccc1NC(=S)N1CCC(C(N)=O)CC1,0,0.09940595,21397 -90574,COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC,0,0.15804069,17262 -90582,Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1,0,0.25323215,11052 -90592,O=C(c1cccs1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.29511786,9077 -90617,O=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.15737098,17312 -90620,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)N1CCCCC1,0,0.31844673,8125 -90624,COc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1,0,0.47599065,3954 -90635,C=CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.23466925,12023 -90652,O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1,0,0.7824963,554 -90675,CC1(C)CC(=O)/C(=C(\O)CCCN2C(=O)c3ccccc3C2=O)C(=NCC(=O)O)C1,0,0.096493274,21541 -90680,CC(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.2820931,9618 -90691,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.17501184,16017 -90694,COc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.05424665,23152 -90711,O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1,0,0.56489223,2555 -90729,CCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.17304891,16162 -90731,CCNC(=S)N1CCN(Cc2ccccc2)CC1,0,0.17213015,16229 -90744,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1,0,0.13061139,19309 -90777,Cc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.2876044,9384 -90790,COCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.20322411,14033 -90843,CCOc1ccc(-c2cc(CCCC(=O)NCCC(C)C)no2)cc1,0,0.13676167,18822 -90862,COc1cccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)c1,0,0.5012628,3486 -90894,CCN(CC)CCCNC(=O)CSc1c2c(nc3cc(Cl)ccc13)CCCC2,0,0.532468,3010 -90911,CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21,0,0.31083372,8437 -90914,O=C(O)/C=C/C(=O)NCCc1ccccc1,0,0.12589759,19643 -90915,Cc1ccc(CNC(=O)/C=C/C(=O)O)cc1,0,0.112014614,20595 -90941,CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1,0,0.20363447,13993 -90948,Cc1c(C)n(CC(O)CNCCO)c2ccccc12,0,0.33687901,7437 -90962,CCc1ccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.2635395,10491 -90972,O=C(O)CCCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O,0,0.23313631,12125 -90973,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.2897056,9301 -90977,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc([N+](=O)[O-])c1O,0,0.50275767,3462 -91022,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)CC1,0,0.24223475,11633 -91027,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.35724092,6775 -91028,CCCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.27531737,9934 -91033,COc1ccc(N(C)S(=O)(=O)c2c(C)noc2C)c(OC)c1,0,0.32091787,8028 -91039,CCOC(=O)C1Sc2ccccc2NC1=O,0,0.1867288,15176 -91049,O=C(NNC(=O)c1cccs1)c1ccncc1,0,0.122022875,19947 -91068,O=C1c2ccccc2NC(c2ccccc2O)N1NS(=O)(=O)c1ccccc1,0,0.37408012,6268 -91084,CN(/N=C/c1ccco1)C1=NS(=O)(=O)c2ccccc21,0,0.21585454,13192 -91086,CN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21,1,0.43910024,4677 -91121,COC(CNC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12)OC,0,0.3383935,7391 -91160,Oc1ccc(Br)cc1C=Nc1ccc(Cl)cc1,0,0.632439,1771 -91162,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(Br)cc3)CC2)cc1,0,0.23976478,11749 -91181,CCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,0,0.20142394,14141 -91188,CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.09393036,21686 -91201,CC(NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)c1ccccc1,0,0.23893803,11791 -91239,COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.19307949,14713 -91275,CCC(=O)NNc1ncnc2c1cnn2C,0,0.13653004,18840 -91277,Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1C,0,0.735651,819 -91293,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.12260482,19900 -91311,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.12447526,19747 -91354,Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1,0,0.61002254,2030 -91373,CC(C)N(C(=O)Cn1cc(SCC(N)=O)c2ccccc21)C(C)C,0,0.1394051,18613 -91377,O=C(CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccco1)Nc1ccccc1,0,0.20441389,13950 -91378,Cc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1F,0,0.41648567,5166 -91396,COc1ccccc1CCNC(=O)CSc1ccc(-c2cccs2)nn1,0,0.10343975,21153 -91404,CCCN(CCC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.058059875,23081 -91426,CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)CC(C)C)nsc2nc1=O,1,0.807463,427 -91432,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OC)c(OC)c2)c1N,0,0.20011497,14221 -91443,CC(NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,0,0.0982067,21462 -91444,COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1,0,0.48804107,3716 -91453,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccco3)ccc21,1,0.12817489,19489 -91507,O=C(CN1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.13613513,18870 -91508,COCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C,0,0.46586388,4132 -91529,COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.43068382,4873 -91536,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1,0,0.23176546,12213 -91537,COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(F)cc2)ccc1O,0,0.82796705,339 -91543,CC(CC(=O)O)CC(=O)NNC(=O)c1cccc(Br)c1,0,0.103751406,21138 -91550,O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccccc2)cc1,0,0.37898448,6141 -91553,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.045804743,23303 -91580,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.26353943,10492 -91588,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.054518834,23142 -91593,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.48565945,3768 -91607,CCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1,0,0.3321253,7620 -91655,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)N=C2S1,0,0.8602004,203 -91704,COC(=O)c1cc(Nc2cc(C)c3c(O)cccc3n2)cc(C(=O)OC)c1,0,0.6062756,2069 -91710,CCc1nnc(NC(=S)Nc2ccccc2)s1,0,0.25617278,10887 -91737,COc1ccc([N+](=O)[O-])cc1NCc1cccc([N+](=O)[O-])c1,0,0.38863763,5871 -91758,CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S,0,0.6950457,1148 -91761,Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1,0,0.6689941,1365 -91763,COc1ccc(C)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.45431688,4352 -91778,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1ccco1,0,0.29663357,9019 -91780,Cc1cccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.16198665,16995 -91797,Cc1ccnc(N=Cc2nc(-c3ccccc3Br)oc2O)c1,0,0.6232937,1875 -91803,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.17140758,16292 -91811,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)c(C)c1,0,0.3090392,8515 -91836,COc1ccc(NC(C)=O)cc1C,0,0.25123113,11154 -91841,CCCN(CCC)CCCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,0,0.15242782,17660 -91847,Cc1ccc(O)c(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])c1,0,0.40296587,5504 -91858,Cc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1C,1,0.75298023,720 -91865,COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1,0,0.28874218,9333 -91876,Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1C,0,0.72629076,890 -91880,O=C(O)/C=C/C(=O)NCCC1=CCCCC1,0,0.127902,19508 -91915,COc1ccc(N2CCC(CNC(=S)Nc3c(C)cc(C)cc3C)C2)cc1,0,0.4163686,5169 -91942,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1Br,0,0.37913382,6131 -91961,COc1ccc(C)c2sc(=NC(=O)c3ccc(C(C)=O)cc3)n(C)c12,0,0.6470446,1593 -91962,O=C1NC(=Nc2ccccc2)S/C1=C/c1cccs1,0,0.679437,1277 -91963,CCCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.19037025,14914 -91967,Cc1cccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.60820836,2041 -91988,Cc1ccc(S(N)(=O)=O)c(C)c1-n1cnnn1,0,0.20204212,14098 -92020,Cc1c(NS(=O)(=O)c2cccs2)cccc1-c1nc2cccnc2s1,0,0.8034623,444 -92051,COc1ccc(OC)c2c1sc(=NC(=O)C1CC1)n2C,0,0.33288786,7591 -92086,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccs1,0,0.4236127,5018 -92099,O=C(NCCc1csc(-c2ccccc2)n1)c1c(F)cccc1F,0,0.44230127,4602 -92106,CCCC(=O)N=c1sc2c(OC)ccc(OC)c2n1C,0,0.3583502,6734 -92110,CC(C)CNC(CC(=O)O)c1ccccc1,0,0.13832065,18695 -92123,Cc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,0,0.18200918,15539 -92126,Fc1ccccc1NC(=S)N1CCC(c2ccccc2)C1,0,0.22026543,12935 -92133,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccnc1,0,0.2080375,13728 -92143,Cc1ccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)cc1,0,0.70318156,1072 -92145,CCCCN(CC)Cc1ccc(CNC(=S)Nc2cccc(F)c2)o1,0,0.40493384,5441 -92146,CCCCN(CC)Cc1ccc(CNC(=S)Nc2ccccc2F)o1,0,0.38258767,6028 -92153,Cn1cccc1CNC(=S)Nc1ccccc1F,0,0.16224831,16978 -92172,O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccnc1,0,0.2068691,13804 -92174,CCc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)s1,0,0.24763766,11319 -92199,CCOCC(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,0,0.5757569,2421 -92216,CC1(C)CC(CC(=O)O)CC(C)(C)N1,0,0.1967254,14446 -92237,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccco3)cc12,0,0.23474392,12017 -92239,CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)s1,0,0.1295443,19401 -92241,CCOCCCNCc1ccc(OCCC(C)C)c(OC)c1,0,0.3431278,7232 -92263,CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1,0,0.6573592,1488 -92268,CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.63560355,1733 -92276,Cc1ccc(O)c(NC(=O)/C=C/C(=O)O)c1,0,0.22291575,12765 -92321,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.08625499,22081 -92343,CCOc1ncccc1C(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.8334829,314 -92344,Cc1nnc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)s1,0,0.35460123,6860 -92368,O=C(O)CCCn1cc(NC(=O)c2cccc(F)c2)cn1,0,0.11966177,20109 -92394,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1cccc(F)c1,0,0.39905447,5612 -92396,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1,0,0.8914053,111 -92397,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1ccccc1,0,0.39650956,5672 -92398,Cc1nnc(NC(=O)CSc2nccn2-c2ccc(F)cc2)s1,0,0.16123237,17050 -92411,Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1C,0,0.6008973,2139 -92421,Cc1ccccc1NC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.09138413,21815 -92428,Cc1cc(C)c(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(C)c1,0,0.22201648,12829 -92489,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(OC)c1,0,0.118357554,20205 -92490,COc1cccc(OC)c1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.5678972,2516 -92500,COc1cccc(C(=O)Nc2cc(C)on2)c1OC,0,0.24216178,11636 -92590,O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1,0,0.18108767,15613 -92592,Cc1ccc(CNC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.16429178,16810 -92597,CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(F)cc2s1,0,0.5640952,2565 -92602,CN(C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccccc1,0,0.19611874,14486 -92620,CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(Br)s3)nc12,0,0.62155837,1899 -92624,COc1ccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1,0,0.5492116,2779 -92634,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.051272534,23215 -92654,CN(C)CCCN(C(=O)C1COc2ccccc2O1)c1nc2ccc(F)cc2s1,0,0.6663308,1400 -92659,COc1ccccc1CNC(=O)CSc1ccc(-c2ccccn2)nn1,0,0.14034534,18533 -92661,CC(=O)Nc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.21952185,12974 -92662,Cc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.043577023,23335 -92686,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,0,0.16008106,17134 -92691,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O,0,0.12934585,19417 -92699,CCCCN(C)C(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.23248674,12170 -92702,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.26376915,10480 -92719,Cc1cccc(CSc2ncnc3ccccc23)c1,0,0.4883623,3710 -92722,c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.23011877,12334 -92729,CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.4232288,5027 -92757,Cn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O,0,0.09078092,21843 -92762,CC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccccc3)[n+]21,0,0.6017776,2125 -92767,CCOc1ccc(NC(=S)NNC(=O)c2ccc(Br)cc2)cc1,0,0.47096318,4049 -92773,COc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1,0,0.17433874,16058 -92827,Fc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.14754704,18026 -92841,COc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1,0,0.23058334,12300 -92858,O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1,0,0.31695133,8190 -92869,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.29115734,9237 -92873,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.11704618,20283 -92879,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccc(F)cc2s1,0,0.46628267,4125 -92883,CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1,0,0.7508386,732 -92920,COc1ccc(C)cc1-n1c(=O)c2ccccc2c2ccccc2c1=O,0,0.70471704,1062 -92937,O=C(COc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.14174384,18439 -92940,O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1c(F)cccc1F,0,0.55074245,2745 -92952,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc21,0,0.2288469,12409 -92964,CCC(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.14833441,17964 -92971,CCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)ns1,0,0.28817797,9358 -92979,COc1ccc(OC)c(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)c1,0,0.5420691,2880 -92981,COc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCC3)cc1,0,0.5536929,2710 -92996,COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC,0,0.79326534,505 -93004,COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1,0,0.25975645,10693 -93028,COc1cccc(NC(=O)/C=C/c2ccco2)c1,0,0.5995313,2159 -93040,O=[N+]([O-])c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.22813761,12446 -93049,CCOc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O,0,0.08486619,22149 -93057,Cc1ccnc(SCCn2c(N3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.16623132,16666 -93072,CCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C,0,0.42247054,5042 -93074,CCOc1cc(C(=O)NCC(=O)N/N=C/c2sccc2C)cc(OCC)c1OCC,0,0.48415405,3795 -93077,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.18602619,15235 -93104,Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21,0,0.708068,1039 -93107,Cc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.2221837,12812 -93125,CCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl,0,0.21419846,13288 -93134,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(OC)cc2)C(=O)C1=O,0,0.16618198,16672 -93153,COc1ccccc1-c1ccc(SCc2ccccc2F)nn1,0,0.45252827,4391 -93161,COc1cccc2sc(Cl)nc12,0,0.41061524,5301 -93179,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)C(=O)C1=O,0,0.18566437,15271 -93184,COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1,0,0.5763715,2417 -93204,O=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.31757128,8170 -93221,COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,0,0.28067774,9680 -93223,O=C(NCCOC(=O)c1ccc(F)cc1)c1cccnc1,0,0.16171904,17014 -93228,CCOC(=O)c1c(-c2ccc(F)cc2)csc1/N=C/N(C)C,0,0.72302085,918 -93267,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.13922822,18630 -93278,N#CC(C#N)=Cc1cccnc1,0,0.39477602,5710 -93293,C/C=C/C=N/Nc1nc(C)cc(=O)[nH]1,0,0.36487508,6555 -93318,CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2c(F)cccc2s1,0,0.5667219,2527 -93324,Cc1ccccc1CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.2077866,13742 -93350,Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1,0,0.5831466,2328 -93356,CNC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.107658505,20890 -93384,COc1ccc(N(C(=O)Cc2cccs2)C2C=CS(=O)(=O)C2)cc1,0,0.1660082,16687 -93385,CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC,0,0.3415991,7283 -93389,Fc1ccc(CSc2ncnc3ccccc23)cc1,0,0.4622171,4201 -93390,O=[N+]([O-])c1ccccc1/C=N/n1c(C(F)(F)F)n[nH]c1=S,0,0.3041172,8713 -93391,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccc(F)cc1,0,0.1898013,14956 -93414,CCOc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.31727704,8176 -93425,CCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.46358907,4177 -93440,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.3016707,8812 -93470,CCCCN(C)CCNC(=O)C(=O)c1c(C)[nH]c2ccccc12,0,0.20603621,13851 -93479,CC(=O)Nc1ccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)cc1,0,0.2917725,9216 -93481,CCN(CC)C(=O)c1sc2nc(-c3ccccc3)ccc2c1N,1,0.7377263,808 -93510,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.09397579,21684 -93511,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.33962372,7349 -93523,COc1ccccc1CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.0641158,22940 -93537,Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2n1C,0,0.1350612,18959 -93542,COc1ccccc1-n1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.27817753,9800 -93552,CC(NC(=O)C(C)(C)C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.13997252,18572 -93595,CC(=O)c1sc(NC(=O)c2cccc(C)c2)nc1C,0,0.33360207,7562 -93600,Cc1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1,0,0.22292952,12763 -93605,Cc1c(S(=O)(=O)NCCc2ccccc2)c(=O)n(C)c(=O)n1C,0,0.1340357,19042 -93622,O=c1[nH]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1,0,0.47314867,4006 -93626,COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.42897382,4909 -93642,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1,0,0.43478736,4773 -93652,CN(C)c1nnnn1-c1ccc(OC(F)(F)F)cc1,0,0.20520063,13899 -93677,CCOC(=O)NC(=O)/C(C#N)=C\NNc1ncc(C(F)(F)F)cc1Cl,0,0.4661449,4127 -93682,CO/N=C/C1C(=O)NN=C1c1ccccc1,0,0.2955504,9062 -93688,CCOC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C,0,0.37170488,6337 -93712,CNC(=O)c1c(C)noc1C,0,0.17125674,16306 -93724,CN(C)/C=C/C(=O)c1cnc(-c2ccc(Cl)cc2)s1,0,0.8852729,128 -93747,COCc1cc(Sc2ccc(OC)cc2)nc(-c2ccccc2)n1,0,0.67998755,1273 -93751,Cc1ccc(Oc2ncccc2CO)cc1,0,0.22294678,12759 -93767,CC(C)C(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.27641287,9874 -93779,CC(C)Sc1snnc1-c1ccccc1,0,0.28125626,9664 -93787,COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1,0,0.20883721,13668 -93804,Nc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.24413562,11517 -93839,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1,0,0.3127687,8359 -93850,COc1ccccc1-c1nc(-c2ccccc2)[nH]c(=O)c1C#N,0,0.7837756,546 -93873,COc1ccc(CNS(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.37209398,6323 -93907,COc1ccc(CNS(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.2081395,13716 -93946,Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-],0,0.28474423,9510 -93952,O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.16209868,16991 -93970,Cc1cc(C)nc(Nc2nc3ccccc3s2)n1,0,0.586392,2297 -93971,COCCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.1007496,21314 -93974,NC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1,0,0.60784644,2047 -94001,Cc1[nH]nc2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.2715885,10130 -94011,COc1ccc(C(C(=O)NC2CCCC2)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.13747889,18760 -94013,COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1,0,0.28716376,9402 -94014,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.31347808,8323 -94029,COc1ccc(S(=O)(=O)NNC(N)=S)cc1,0,0.17453332,16049 -94033,O=C(O)c1cc2ncc(CCO)cn2n1,0,0.060097933,23036 -94055,CC(C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.52195185,3138 -94069,O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1,0,0.1348152,18990 -94073,C=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.26412398,10457 -94091,CCOC(=O)c1c(OCCO)nn(-c2ccc(Cl)cc2)c1N,0,0.37571076,6222 -94107,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(F)cc1F,0,0.70745087,1045 -94109,Cc1nc2c([nH]c3ccccc32)c(=O)n1N,0,0.37042212,6380 -94122,CNc1ncc(C(=O)c2ccc(Br)cc2)s1,0,0.37053058,6376 -94126,COCCOc1cc(NC(=O)CS(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.19391245,14647 -94155,Cn1c(CO)cnc1S(=O)(=O)Cc1ccc(Cl)cc1,0,0.41485402,5207 -94162,COc1cccc2c1OCC(C(=O)NC(C)C)=C2,0,0.21314554,13363 -94176,CC(C)CC(NC(=O)c1cccc(Cl)c1)C(=O)O,0,0.12378254,19810 -94207,NC(=S)NNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1,0,0.09570989,21582 -94235,COc1ccc(Nc2nccc(N(C)C)c2C#N)cc1,0,0.47674328,3939 -94238,COc1ccc(OC)c(N/C=C/C(=C(C#N)C#N)N(C)C)c1,0,0.47954524,3889 -94253,CNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,0,0.15233506,17667 -94271,CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N,0,0.38418338,5977 -94281,NC(=O)NOCc1c(Cl)cccc1Cl,0,0.2155846,13204 -94295,COc1cc2ncnc(NCc3ccccc3Cl)c2cc1OC,0,0.69863564,1111 -94309,CC(=O)c1sc(Nc2cccc(C)c2)nc1C,0,0.42706332,4953 -94318,Cc1c(-n2cccc2C=O)cccc1[N+](=O)[O-],0,0.49273884,3630 -94321,CN(C)/C=C(\C#N)C(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccco1,0,0.30860105,8528 -94331,COc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,0,0.18683499,15173 -94345,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1,0,0.35635754,6799 -94348,CN(CCO)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.16967805,16417 -94363,CC(C)Oc1cc(NC(=O)CS(=O)(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.19371817,14663 -94365,C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccco1)c1ccccc1,0,0.097445,21499 -94371,CC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl,1,0.47696617,3936 -94373,CC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O,0,0.46314505,4181 -94389,CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12,0,0.25380546,11019 -94399,COc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)ccc1-n1cnnn1,0,0.4843908,3792 -94406,CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C,0,0.17432708,16061 -94419,COC(=O)N/N=C(\C)c1ccc(-n2ccnc2)cc1,0,0.2431597,11583 -94438,COc1ccc(OC)c(C2NC(=S)NC3=C2N2CCC3CC2)c1,0,0.4789862,3901 -94450,Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.3492782,7024 -94472,Cc1cc(NC(=O)c2ccc(C#N)cc2)on1,0,0.13543385,18923 -94474,COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1OC,0,0.60283583,2112 -94487,CC(=O)CC(=O)Nc1nc(C)cc(C)n1,0,0.10767958,20885 -94490,Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1,0,0.59669375,2184 -94494,CCCNC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.16874166,16483 -94510,COCCCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O,0,0.17665212,15899 -94570,COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)c1,0,0.14378855,18297 -94579,CN(C)C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.20359065,13999 -94601,O=c1[nH]ncn1-c1ccc(Br)cc1,0,0.17665756,15897 -94618,Cc1nnc(SCCOc2ccccc2)s1,0,0.16491126,16773 -94632,CCOC(=O)C(C)n1nc(/C=C/c2ccc(OC)cc2)ccc1=O,0,0.47046763,4061 -94668,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl,0,0.3725612,6308 -94674,CCC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(=O)CC)cc3)n2)cc1,0,0.6692801,1361 -94688,COC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C,0,0.27225783,10094 -94705,O=C1C2CC(O)CN2C(=O)N1c1ccccc1,0,0.1926314,14739 -94712,CCCCS(=O)c1snnc1C,0,0.1713289,16298 -94737,NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.19297934,14717 -94779,COc1ccc(-c2ncn(CCC#N)c2[N+](=O)[O-])cc1,0,0.30094996,8840 -94782,Nc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1,0,0.48627803,3756 -94783,Cc1nc2ccccn2c1C(=O)Nc1ccc(Cl)cc1,0,0.4313578,4856 -94812,Cn1c(N2CCOCC2)cc(=O)n(C)c1=O,0,0.13991602,18578 -94820,Cc1cccc(C)c1NC(=O)Nc1ccccc1-n1ccnc1,0,0.22465809,12666 -94831,COc1ccc(-c2nc3nc(N)nn3cc2C)cc1F,0,0.6703787,1352 -94832,C/C(CC(=O)NCc1ccc(F)cc1)=N\NC(N)=S,0,0.21135472,13490 -94842,CN(C)/C=C/C(=O)Oc1ccc(Cl)cc1Cl,0,0.6808479,1261 -94865,Fc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,1,0.79054296,524 -94890,Cc1sc2ncnc(NCc3cccnc3)c2c1C,0,0.5616622,2608 -94893,Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1,0,0.32468012,7881 -94896,Cc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.45492324,4339 -94917,Clc1ccc2nnc(Cl)n2n1,0,0.19986476,14237 -94947,N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.15755881,17297 -94975,Cc1cccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)c1,0,0.58503467,2308 -94990,COc1cccc(CCNCc2cccc(C(F)(F)F)c2)c1,0,0.3770601,6193 -95003,C#CC1(NC(=O)NC(C)(C)C)CCCCC1,0,0.19360377,14671 -95008,CC(C)(C)NC(=S)NCc1ccncc1,0,0.14526944,18187 -95014,CN(C)CCOc1cc(Cl)cc(Cl)c1,0,0.33555982,7488 -95020,CCCSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1,0,0.39441687,5724 -95025,COc1ccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)cc1OC,0,0.35329196,6903 -95056,CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(OC)c1C#N,0,0.2341598,12051 -95095,CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)cc1,0,0.21413131,13294 -95100,COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1OC,0,0.32189438,7991 -95101,COc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)C/C2=N\O,0,0.42640987,4965 -95103,CCOC(=O)CNC(=O)c1c(C)nn(C)c1Cl,0,0.11638624,20325 -95110,CC(C)Nc1nc2ccccc2c(=O)[nH]1,0,0.23881604,11797 -95163,N/C(=N\OC(=O)CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.16903058,16455 -95185,COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1OC,0,0.15270853,17634 -95186,C=CCOc1cc(OC)c(OC)c(OC)c1,0,0.19465385,14596 -95193,Cn1nnnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.08522088,22134 -95200,CNC(=O)c1oc(-c2ccc(Cl)cc2)nc1C,0,0.2511819,11156 -95201,COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC,0,0.3179791,8153 -95207,COc1ccc(CNC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.15186507,17698 -95233,Cc1nnc(-c2ccc(Cl)cc2)[nH]c1=O,0,0.3049388,8680 -95235,COc1ccc(-c2nc3ccccc3n2OCC(=O)O)cc1,0,0.3607911,6663 -95256,N#Cc1c(N)nc2c(c1N)CC(C(F)(F)F)O2,0,0.6002186,2151 -95274,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Br)c2n1,0,0.58316964,2327 -95275,COc1ccc(CNc2c(CO)cnc3c2cnn3C)cc1,1,0.47920424,3897 -95317,Cc1cc(=O)n(-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.22497986,12641 -95328,COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,0,0.3649342,6552 -95331,Oc1ccccc1CNc1ccc2c(c1)OCCO2,0,0.43196872,4842 -95336,Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,0,0.2644639,10439 -95390,COC(=O)C(C)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.1765494,15909 -95411,COC(=O)c1nc(N)sc1C(C)C,0,0.14907166,17918 -95412,Cc1cccnc1NC(N)=S,0,0.16457322,16791 -95422,N#Cc1cc2ccccc2nc1N,0,0.42579803,4980 -95426,COc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1,0,0.25545645,10917 -95443,COc1cccc(CNc2ccc([N+](=O)[O-])c(NCC(=O)O)n2)c1,0,0.23509692,11996 -95481,O=C(OCc1cncs1)c1ccccc1,0,0.25742325,10815 -95497,COC(=O)N/N=C/c1ccccc1Cl,0,0.26030752,10662 -95557,CC1(C)CNc2cc([N+](=O)[O-])ccc2S1,0,0.2709935,10155 -95574,CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12,0,0.65930414,1469 -95577,O=S1(=O)CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.23026805,12319 -95578,CN(C)/C=C/C(=O)c1cc(F)cc(C(F)(F)F)c1,0,0.681402,1257 -95629,O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,0,0.69253504,1172 -95634,O=C(O)c1ccccc1-c1csc(-c2ccccc2)n1,0,0.32334545,7937 -95659,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.10112884,21280 -95666,Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)cc1C,0,0.26422948,10449 -95670,Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,0,0.4914284,3656 -95671,CN(C)c1nc(C(F)(F)F)cc(=O)[nH]1,0,0.18161781,15577 -95684,N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1,0,0.5597705,2632 -95693,COc1ccc(NC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1,0,0.7296902,867 -95703,Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1,0,0.6806775,1264 -95716,Cc1ccc(Cn2nc3c(cc2=O)CCc2ccccc2-3)cc1,0,0.61286366,1992 -95726,CC/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C,0,0.4865634,3747 -95727,Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(C3CC3)C2=O)cc1,0,0.16604266,16683 -95739,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1,0,0.3582717,6737 -95754,CCOc1ccc(NC(c2ccccn2)c2oc(CO)cc(=O)c2O)cc1,0,0.5492968,2775 -95761,Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-],0,0.39697972,5661 -95770,Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl,1,0.3264867,7821 -95771,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C,0,0.10885702,20816 -95773,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1,0,0.27724996,9845 -95777,COCCCNC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1,0,0.09732867,21504 -95778,COC(=O)c1ccc2nc(C)cc(Nc3ccccc3C)c2c1,0,0.68909204,1202 -95795,Cc1cccc(NC(=O)c2csnn2)n1,0,0.14608182,18130 -95799,CN(C)n1cnc2ccsc2c1=O,0,0.17812051,15801 -95834,COC(=O)c1cc(Sc2c(Cl)cccc2Cl)ccn1,0,0.44062477,4649 -95875,CN(C)/C=N/C(=S)Nc1ccccc1Cl,0,0.29312465,9165 -95885,C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O,0,0.29227942,9194 -95887,CC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.40975213,5328 -95893,COC(=O)c1ccc(=O)n(CC(=O)c2ccc(Cl)cc2)c1,0,0.27606854,9890 -95898,COc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3Cl)no2)cc1,0,0.39934978,5607 -95899,COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1,0,0.29041955,9267 -95919,CSCc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.32493222,7875 -95927,COc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1,0,0.24750425,11326 -95937,COc1ccc(/C(=C/Nc2cccc(Br)c2)C(C)=O)cc1OC,0,0.4084295,5362 -95955,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.12048865,20042 -95965,CNC(=O)C(NC(=O)Nc1ccc(C)cc1)C(C)(C)C,0,0.19240384,14753 -95993,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC(C(=O)O)O2,0,0.35492048,6852 -96012,O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1,0,0.13607995,18874 -96021,O=C(O)c1ccccc1C(=O)c1ccc(Br)s1,0,0.15475804,17502 -96028,CCCCCCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O,0,0.14991905,17845 -96047,COc1ccc(-c2cnc[nH]2)cc1,0,0.23315248,12121 -96085,Cc1cc2ncc(S(C)(=O)=O)c(N)n2n1,0,0.15799345,17267 -96088,Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1,0,0.8467751,256 -96095,Cc1ccc(S(=O)CCNC(=O)Cc2ccccc2)cc1,0,0.12728532,19551 -96130,O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12,0,0.43661237,4736 -96144,COc1ccc(/C=C/S(=O)(=O)NCc2ccccc2)cc1OC,0,0.45492634,4338 -96146,CC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,0,0.3544481,6867 -96151,COC(=O)C(C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.08594953,22092 -96160,CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1,0,0.25242195,11097 -96162,C=CCSc1ncc(-c2ccccc2)cn1,0,0.1290613,19436 -96164,CCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1,0,0.23933075,11777 -96186,FC(F)(F)c1csc(N2CCOCC2)n1,0,0.31116602,8425 -96198,O=c1[nH]c(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.64118344,1663 -96204,O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2,0,0.36784473,6462 -96213,CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CC2)cc1,0,0.14537227,18175 -96224,CC(=O)C(=Cc1ccc(C(=O)O)cc1)C(C)=O,0,0.3618234,6641 -96238,CC(C)C(=O)Nc1ccc(N2CCN(C)CC2)c(F)c1,0,0.17043625,16359 -96297,COc1ccc(N2C(=O)CCC2=O)c(OC)c1,0,0.1870241,15156 -96323,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.23564565,11971 -96338,COC(=O)C(Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.17318147,16150 -96344,O/N=C/c1ccc2cccc(O)c2n1,0,0.58842933,2280 -96361,CC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.22343029,12733 -96369,CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.21316485,13362 -96375,COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O,0,0.44432166,4562 -96378,COc1ccc(C(=O)NC=C2C(=O)OC(C)(C)OC2=O)cc1,0,0.406207,5418 -96394,CN(C)/C=N/c1nc2nccc(-c3cccnc3)n2n1,0,0.15509887,17482 -96408,N#CC(C#N)=C(N)c1cccnc1,0,0.25771785,10792 -96417,N#Cc1cnc(Sc2ccccc2)nc1,0,0.2506969,11176 -96434,N#CC(c1ccccc1)c1ccc(=O)[nH]n1,0,0.18489772,15323 -96445,Cc1nc(N)c(Br)c(C)c1Br,0,0.50548977,3420 -96448,Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(Cl)n1,0,0.45880133,4267 -96463,CCn1c(-c2ccccc2SC)n[nH]c1=S,0,0.24595656,11421 -96496,CCOC(=O)NC(=O)/C(N=Nc1ccc(C(F)(F)F)cc1)=C(\C)O,0,0.24090652,11692 -96498,O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)c1ccccc1,0,0.47427768,3983 -96538,COc1cccc2cc(C(=O)NNC(=O)c3ccc(Br)cc3)c(=O)oc12,0,0.35052246,6987 -96544,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1,0,0.43487328,4771 -96578,O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1,0,0.47224405,4019 -96593,c1ccc(SCc2cc(-c3ccccc3)no2)cc1,0,0.38392192,5988 -96594,CNc1nc2ccccc2n(C)c1=O,0,0.21387723,13316 -96598,CCNc1cc(N2CCOCC2)nc(SC)n1,0,0.19235499,14757 -96608,Cc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1,0,0.48306426,3812 -96640,Cc1nn(CC2CC2)c(=O)n1-c1ccccc1F,0,0.17315856,16155 -96657,CNC(=O)NC(=S)NC(=O)c1ccccc1Cl,0,0.20053998,14186 -96686,CCOC(=O)c1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.4004338,5580 -96698,Cc1ccc(NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.54040474,2899 -96704,O=c1c2ccccc2nc2n1C(CSc1ccccc1)CS2,0,0.52824426,3060 -96715,O=C(NCCCN1CCOCC1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.079060055,22383 -96730,C=CCn1cccc(C(=O)Nc2ccc(OC)cc2OC)c1=O,0,0.17533357,15996 -96761,CCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.13289128,19132 -96825,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.22610837,12562 -96842,Cn1nc(-c2ccccc2)c(/C=N/O)c1Cl,0,0.4213643,5068 -96856,CCOC(=O)C(=Cc1ccc(-n2ccnc2)cc1)C(=O)OCC,1,0.6479559,1583 -96860,O=S(=O)(c1ccc(Cl)cc1Cl)n1ccc2cccnc21,0,0.47407433,3988 -96896,NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.28646365,9434 -96899,COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)CC2)cc1,0,0.24828286,11282 -96904,COc1ccc(Nc2nc(NN)nc(C)c2[N+](=O)[O-])cc1,0,0.5798148,2372 -96907,COn1c(-c2ccc(Cl)cc2Cl)nc2ncccc21,0,0.64496934,1616 -96916,OCc1cn(-c2ccccc2)nn1,0,0.15613672,17401 -96936,COc1ccc(N2C(=O)CC(N3CCCCC3)C2=O)cc1,0,0.34037212,7324 -96938,OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.21851076,13029 -96940,CCNC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.16322877,16900 -96955,Cc1ccc(CC(=O)NCCCn2ccnc2)cc1,0,0.17337182,16137 -96967,O=C(Nc1cc2ccccc2oc1=O)c1ccccc1,0,0.34386408,7200 -96988,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.62918067,1807 -96991,COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.43678626,4734 -97006,S=c1[nH]nc(Cn2cnc3ccccc32)n1-c1ccccc1,0,0.32360396,7928 -97021,Cc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1,0,0.1935486,14677 -97043,CC(=O)OCC[n+]1c(C)n(-c2ccccc2)c2ccc(Cl)cc21,0,0.4801123,3878 -97090,CC(C)C(C)(NC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O)C(N)=O,0,0.38095635,6082 -97124,COCCCNCC(O)COc1cccc2[nH]c(C)cc12,0,0.31785572,8160 -97133,Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(/N=C/N(C)C)n1,0,0.47044742,4062 -97156,C=CCn1cc(C(=O)OCC)c(=O)c2ccc(F)cc21,0,0.22958012,12369 -97163,CCCSc1nc2ccsc2c(=O)n1CC,0,0.23972948,11751 -97184,COc1cnn(-c2ccc(F)cc2)c(=O)c1Br,0,0.38297895,6016 -97188,CCc1c(C)nn(C(=O)/C(C#N)=C\N(C)C)c1C,0,0.2718411,10113 -97232,CCOC(=O)C1=NOC(Cn2cc(C#N)c(=O)n(C)c2=O)C1,0,0.20693994,13796 -97234,CCOC(=O)C1=NOC(Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1,0,0.09057077,21856 -97239,Cc1ccc[n+](C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1,0,0.14450912,18249 -97240,CSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,0,0.36027882,6679 -97266,CSC(=S)NCc1cccnc1,1,0.18053466,15653 -97285,CC(=O)Nc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1,0,0.24089554,11694 -97300,Cc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1,0,0.2226725,12779 -97304,CC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.2520549,11114 -97313,CC(=O)OCC1(C)CN(c2ccccc2)N(C(C)=O)C1=O,0,0.094452,21654 -97325,CC(C)CC(=O)c1c[nH]c(C(=O)O)c1,0,0.14706577,18067 -97398,O=c1oc2ccccc2c(NCCO)c1[N+](=O)[O-],0,0.31948903,8090 -97400,O=C(CN1CCCC1)Nc1ccc(Br)cc1,0,0.1994849,14270 -97406,S=c1nc(-c2ccccc2)[nH]c2ccccc12,0,0.5436024,2855 -97435,Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)c(F)cc1Cl,0,0.54652077,2820 -97441,Cc1cccc(N2CCN(Cc3cnc(Cl)s3)CC2C)c1,0,0.40610176,5419 -97443,Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1,0,0.11775299,20233 -97448,NC(=O)C1CCN(C2CC(=O)NC2=O)CC1,0,0.094895504,21627 -97458,CN(CC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.14012143,18555 -97465,CC(C)(C)c1ccc(-n2nc(C(N)=O)c(O)cc2=O)cc1,0,0.4984745,3531 -97473,COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC(C)C,0,0.19657359,14452 -97497,CCOC(=O)c1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1,0,0.2987743,8918 -97499,COC(=O)c1cn(-c2cccc(C)n2)cn1,0,0.16512387,16755 -97524,C#CCNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,0,0.12436072,19760 -97550,CCOC(=O)COc1cnc2ccccc2n1,0,0.12763487,19529 -97564,Cc1cc(C)c(S(C)(=O)=O)c(N(C)N)n1,0,0.23646553,11917 -97572,COc1ccc(OC)c(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c1,0,0.29765028,8965 -97575,NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.16776478,16550 -97576,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1,0,0.1419382,18422 -97586,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl,0,0.40460035,5451 -97648,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1,0,0.7370752,813 -97683,CCOC(=O)c1c(C)nc2cc(C)cc(C)n12,0,0.32499915,7873 -97705,Cc1nn2c(-c3ccccn3)ccnc2c1Br,0,0.27263153,10075 -97718,O=C1CC(=O)N(c2cccc(F)c2)N1,0,0.15807809,17256 -97720,O=c1c2c(nc3nc(NCc4ccc(Cl)cc4)[nH]n13)CCC2,0,0.5571188,2672 -97723,CCOC(=O)Cn1nc(C)n(-c2ccc(Cl)cc2)c1=O,0,0.18298037,15462 -97724,Cc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,0,0.31478763,8272 -97742,O=C(Nc1ccccc1)Nc1ccc2ocnc2c1,0,0.33901325,7372 -97761,O=c1cnnc(Nc2ccccc2F)[nH]1,0,0.11739981,20262 -97807,COc1ccc(N2CCN(C(=O)Cn3cncn3)CC2)cc1,0,0.12972009,19386 -97808,Cc1nn2c(-c3ccncc3)ccnc2c1Cl,0,0.2395175,11765 -97813,Fc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1,0,0.47238824,4014 -97814,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1,0,0.31080464,8440 -97835,CC(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.36002207,6686 -97848,O=C(NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1ccc(Cl)cc1Cl,0,0.10227647,21221 -97851,OC(CNC1CCCCC1)C(F)(F)F,0,0.23254141,12166 -97858,Cc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C,0,0.5437803,2853 -97864,CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)cc1,0,0.45052466,4433 -97912,C#CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.26404873,10462 -97928,O=C(/C=C/c1ccc(Cl)cc1)Nc1nccs1,0,0.46611872,4128 -97943,CCOC(=O)Cn1nc(C)n(-c2c(C)cccc2C)c1=O,0,0.19933537,14285 -97971,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1,0,0.5158375,3245 -97995,COc1ccc(CNc2c(C(=O)O)cnc3c2cnn3C)cc1,0,0.16952007,16425 -98005,Cc1cc(-n2cnnn2)ccc1C(C)C,0,0.21831991,13041 -98023,Cc1nnsc1Sc1ccccc1C(=O)O,0,0.054086916,23155 -98028,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1,0,0.20902838,13654 -98034,CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.35388446,6883 -98040,O=Cc1ccc(Oc2ccc(F)cc2)nc1,0,0.4294074,4902 -98042,CCOC(=O)C(C)n1nc(-c2ccccc2)c2ccccc2c1=O,0,0.22707856,12503 -98043,Cc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.20178886,14116 -98052,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.54004866,2904 -98058,Cc1nn(C(=O)/C(C#N)=C/N(C)C)c(C)c1C,0,0.24683133,11367 -98070,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.22480641,12655 -98084,Cc1ccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.2843191,9532 -98087,O=C(NNC(=O)c1sccc1-n1cccc1)Nc1ccc(F)cc1,0,0.28721005,9399 -98090,O=C(O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.13003448,19357 -98093,O=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12,0,0.50813913,3386 -98122,Cc1[nH][nH]c(=O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.3784708,6155 -98123,O=c1[nH][nH]cc1C=Nc1ccccc1Cl,0,0.3977183,5645 -98128,Cc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1,0,0.32377228,7920 -98172,Cn1[nH]c(C(F)(F)F)c(C=NCc2ccc(Cl)cc2)c1=O,0,0.4671507,4110 -98180,Cc1cccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)c1,0,0.691405,1186 -98188,Cc1cc(C(F)(F)F)nn2cnnc12,0,0.15661244,17363 -98200,CCCCCCN1CCN(c2ccc(Cl)cc2)CC1,0,0.56510824,2552 -98214,Cn1ccsc1=NC(=O)c1ccccc1F,0,0.18603034,15234 -98236,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccccc1Cl,0,0.34855944,7046 -98281,COCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2)n1,0,0.42648166,4961 -98291,COC(=O)/C(=C/N(C)C)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.38278878,6019 -98299,Cn1nc(-c2ccccc2)c(CO)c1Oc1cccc(C(F)(F)F)c1,0,0.6915014,1185 -98314,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cn2ccccc12,0,0.46493116,4151 -98328,[NH-]S(=O)(=O)c1ccccc1,0,0.21211399,13431 -98359,CCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1O,0,0.48784652,3723 -98366,COc1ccc(NC(=O)Nc2nnc(CC(=O)Nc3ccccc3)s2)cc1,0,0.2632444,10513 -98371,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.21771428,13079 -98395,Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1,0,0.80742645,428 -98400,Cc1ccc2c(C(=O)CCl)c(C)[nH]c2c1,1,0.853491,232 -98404,NC(=O)c1ccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1,0,0.275987,9891 -98409,NCCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.13726443,18775 -98433,CC(=O)Nc1cc(C)c2nc(NC(C)=O)sc2c1,0,0.371559,6341 -98444,O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1,0,0.69805974,1119 -98457,Nc1ccc(N)c(C(=O)O)c1,0,0.100201964,21354 -98482,N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1,0,0.41833594,5137 -98504,COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.67075473,1349 -98519,CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1,0,0.43826255,4699 -98532,Cc1cc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c(C)c1,0,0.17383832,16107 -98546,COc1cc([N+](=O)[O-])cc2sc(NC(C)=O)nc12,0,0.388647,5870 -98586,CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1,0,0.8569085,219 -98591,COC(=O)c1ccccc1N=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.2448756,11476 -98599,O=C(Nn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.211967,13447 -98607,COc1ccc(N2CCN(c3ccc(N4C(=O)CC(C)C4=O)cc3[N+](=O)[O-])CC2)cc1,0,0.2523606,11103 -98619,CCOc1cc2[nH]c(=O)n(CCCC(=O)N(C)Cc3ccccc3)c(=O)c2cc1OCC,0,0.15079859,17774 -98636,N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.14065102,18509 -98666,COc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.52195954,3136 -98677,Nc1cc2nc[nH]c2cc1N,0,0.22636288,12549 -98691,COc1ccc(-c2nc3ncccn3c2Nc2ccccc2)cc1,0,0.6478197,1586 -98702,CCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.3331832,7578 -98704,O=C(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.40462282,5446 -98744,COc1ccc(Br)cc1CNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.37113714,6358 -98749,CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,0,0.19537966,14542 -98760,CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O,0,0.8338073,310 -98768,COCCCNC(=O)CSc1ccsc1[N+](=O)[O-],0,0.10714135,20932 -98812,COc1ccc2cc3c(N)nn(C(=O)c4cccc(F)c4)c3nc2c1,0,0.70816,1038 -98818,COc1cccc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1,0,0.5237542,3112 -98838,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(F)cc2)cc1,0,0.46202347,4206 -98842,Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1,0,0.6719536,1341 -98843,O=C(O)CC(NC(=O)c1ccncc1)c1ccccc1,0,0.100642234,21326 -98866,O=C(O)c1ccc(N=NNc2cccc([N+](=O)[O-])c2)cc1,0,0.23303209,12130 -98874,NNc1nc2c(-c3ccc(F)cc3)nnn2c2ccccc12,1,0.858454,212 -98882,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.15938528,17178 -98895,Cc1[nH]nc(SCC(=O)Nc2cccc(O)c2)c1[N+](=O)[O-],0,0.2145604,13260 -98902,Cn1ncc2c(=O)[nH]cnc21,0,0.14391708,18292 -98914,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2)[nH]n1,0,0.60552037,2077 -98921,COc1ccccc1Cn1c(SCC(N)=O)nc2c(oc3ccccc32)c1=O,0,0.413516,5234 -98924,CC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.21387847,13315 -98943,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)ccc21,0,0.14554793,18158 -98961,CCN(CC)CCCNC(=O)Cn1ccc2ccccc2c1=O,0,0.08890465,21952 -98969,O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O,0,0.3690707,6422 -98984,CC1COC(=O)C(NNc2ccc(Cl)c(Cl)c2)=N1,0,0.56494457,2554 -99007,O=C(CCNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.08181757,22262 -99016,O=C(Nc1cc2cccc([N+](=O)[O-])c2oc1=O)c1cccs1,0,0.39158475,5786 -99017,O=c1cnnc(Nc2ccccc2)[nH]1,0,0.16538659,16737 -99024,COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1,0,0.32652038,7818 -99057,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.07610064,22512 -99073,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2O)c1C#N,0,0.73504364,823 -99082,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17246674,16208 -99087,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCC(=O)O)cc1,0,0.2650441,10412 -99106,Cc1ccc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1,0,0.35337755,6901 -99107,CC1(C)C/C(=N\NC(=S)Nc2ccccc2F)c2cc(O)ccc2O1,0,0.65620387,1502 -99112,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1cccc(O)c1,0,0.53025573,3036 -99127,O=C(O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.4343296,4780 -99180,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.055877414,23120 -99195,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1,0,0.27254766,10083 -99200,NS(=O)(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.41223183,5263 -99206,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1,0,0.13368112,19069 -99216,COc1ccc(NC(=O)C(CC(=O)O)C(C)c2ccccc2)cc1,0,0.17468196,16035 -99221,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1,0,0.31549332,8246 -99242,Cc1ccc(NC(=O)CC2SC(=Nc3ccc(O)cc3)NC2=O)cc1,0,0.3658417,6525 -99252,O=c1[nH]c2ccccc2[nH]c1=O,0,0.20848791,13695 -99256,CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c2ccccc21,0,0.29034838,9268 -99274,CCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O,0,0.42722473,4950 -99281,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(O)c1,0,0.12232173,19924 -99289,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC,0,0.038044732,23377 -99294,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(F)cc1,0,0.18769053,15090 -99295,O=C(NCCCn1ccnc1)c1cc(-c2cccc(O)c2)on1,0,0.2559885,10894 -99335,Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.18544553,15281 -99341,Cc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1,0,0.7210432,932 -99372,O=C(NCc1ccc(F)cc1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.18398409,15391 -99389,COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)nc1C,0,0.5589203,2644 -99398,CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.3539729,6881 -99404,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.17490493,16025 -99410,O=C(O)CC/C(=N\NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.12685211,19579 -99417,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)n2O)cc1,0,0.2962675,9030 -99426,CCOC(=O)c1c(C)c(C(=O)NCc2ccc(OC)cc2)c(C)n1C,0,0.33620688,7465 -99433,COc1cccc(N2C(=O)/C(=C\c3cccs3)NC2=S)c1,0,0.6480214,1582 -99434,CCN1CCN(CCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.9402952,27 -99436,Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.18276064,15483 -99444,NC(=O)c1nn(CC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.09825363,21459 -99472,CCc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.32003012,8066 -99495,Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)ccc3C)c2C2CCNCC2)cc1C,0,0.738517,799 -99508,COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,0,0.5600251,2627 -99541,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.6757312,1309 -99545,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.37033835,6381 -99553,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.33021125,7690 -99558,COc1ccc2c(OC)c3ccoc3nc2c1OC,0,0.5833929,2325 -99570,CC1=NCCc2c1[nH]c1ccccc21,0,0.42790976,4933 -99599,O=C(Nc1nc2cc3c(cc2s1)OCO3)c1cccc(N2C(=O)CCC2=O)c1,0,0.33542153,7492 -99627,CC(=O)c1sc(N/N=C/c2cccc(O)c2)nc1C,0,0.63235104,1774 -99638,CCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1,0,0.072297834,22671 -99640,CC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.18924291,14988 -99641,NC(=O)c1c[nH]c2ccccc12,0,0.15057829,17789 -99654,NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.23329933,12110 -99679,O=c1[nH]c(SCc2ccccc2Cl)nc2[nH]ncc12,0,0.46105328,4222 -99681,Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1,0,0.31326258,8336 -99720,Cn1c(SCC(=O)Nc2ccccc2)nc2c([nH]c3ccccc32)c1=O,1,0.40118885,5555 -99725,CCc1nnc(NC(=O)CSc2ccc(-c3ccc(C)cc3)nn2)s1,0,0.40960553,5330 -99751,Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.6296135,1800 -99767,COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1,0,0.918817,61 -99780,C[C@@H](CN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.51463544,3276 -99816,CN(C)/C=C1\C(=O)N(c2ccc(Cl)c(Cl)c2)CS1(=O)=O,0,0.42455468,5000 -99823,Cc1ccc(N2NC3(CCN(C(N)=O)CC3)NC2=O)cc1,0,0.161048,17071 -99833,CO/C(N)=C(\C#N)N=Cc1ccccc1Cl,0,0.36307424,6601 -99856,O=C(O)c1ccccc1-c1nc2ccccc2c(=O)n1O,0,0.18737449,15122 -99867,Cc1cc(Br)cn2cc(C(=O)O)nc12,0,0.14347692,18316 -99869,Cn1cc2cc(NC(N)=S)ccc2n1,0,0.13913907,18635 -99884,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.8200298,375 -99894,Cc1ccc(CNS(=O)(=O)NCc2ccc(Cl)cc2)cc1,0,0.48029315,3870 -99895,O=C(NNc1cccc(Cl)n1)c1c(F)cccc1F,0,0.22029963,12932 -99932,O=C(O)/C=C/c1cnc2ccccc2c1,0,0.2678678,10280 -99943,CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O,0,0.16830137,16512 -99978,O=C(O)Cc1ccc2oc(-c3cccnc3)nc2c1,0,0.14922827,17908 -99980,O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.37558702,6227 -100005,Cc1ccc(COc2ccsc2C(=O)NNC(N)=S)cc1,0,0.24426198,11507 -100014,COc1ccc(-c2cc(C(=O)Nc3ccccc3F)on2)cc1,0,0.43325406,4807 -100016,Cc1ccc2cn[nH]c2c1NC(N)=S,0,0.21063556,13535 -100019,O=c1[nH][nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12,0,0.37623218,6209 -100022,Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1CCO,0,0.12393985,19798 -100023,O=C(Nc1nc(=O)[nH]s1)c1ccccc1,0,0.17503195,16015 -100054,CCO[C@H]1OC(C(=O)O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.18910085,14999 -100058,C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.72311413,917 -100060,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.46544963,4141 -100079,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.13769242,18738 -100082,CCC(CC)NCC(O)COc1ccc(Br)cc1,0,0.31400973,8302 -100089,O=c1c2ccccc2nnn1COc1ccc(F)cc1Cl,0,0.2954182,9067 -100092,COCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.34371015,7209 -100106,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.23709016,11884 -100134,COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12,1,0.83578676,301 -100148,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.31897196,8108 -100157,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.15622418,17396 -100164,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.1638745,16839 -100190,COc1ccc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC,0,0.1254536,19681 -100196,CC(C)CC(NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl,0,0.1436023,18310 -100236,O=C(O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.21358114,13340 -100243,O=C(O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.13501775,18963 -100272,C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.3910612,5807 -100289,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.29459357,9100 -100300,O=C(O)c1ccc(Nc2cnc3ccccc3n2)cc1,0,0.27443793,9981 -100307,COc1cc(NC(=O)c2cc(C)nc3ccccc23)cc(OC)c1,0,0.6680779,1379 -100316,O=C(O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.4165037,5165 -100321,CCN(CC)CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.5634147,2574 -100322,O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.116053976,20342 -100362,O=C1OCC(c2ccccc2)=C1c1ccccc1[N+](=O)[O-],0,0.50248766,3470 -100371,Cc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.11691162,20289 -100419,COCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.26707515,10314 -100420,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1,0,0.17312536,16158 -100446,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(F)cc1,0,0.123480245,19834 -100448,COCCCN=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.17020094,16376 -100486,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)c(F)c1F,0,0.16235197,16971 -100500,O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)Nc2ccccc21,0,0.7857379,536 -100522,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.30322623,8745 -100525,COc1cc(CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1OC,0,0.1306695,19303 -100555,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)s1,0,0.14534245,18179 -100557,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc(OC)c1,0,0.15305775,17620 -100575,Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.06921336,22776 -100582,O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccco1,0,0.17581953,15960 -100589,CC1(C(=O)OCC(=O)Nc2ccccc2Cl)CC1(Cl)Cl,0,0.0937433,21694 -100610,Cc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C,0,0.050227065,23233 -100614,Cc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12,0,0.17949285,15716 -100654,COc1ccc(CCNC(=O)CC2SC(=NCc3ccccc3)NC2=O)cc1,0,0.17070803,16343 -100658,COc1ccc(CC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.11058576,20687 -100663,COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.24428466,11506 -100684,CC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1,0,0.10950702,20769 -100699,Cc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1,0,0.20079596,14177 -100706,Cc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)c1,0,0.4455898,4537 -100766,CCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O,0,0.100771286,21312 -100773,COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc2OC)cc1,0,0.11814954,20215 -100775,O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1,0,0.10301352,21177 -100781,COc1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1,0,0.0706388,22726 -100786,CN(Cc1ccccc1)C(=O)c1ccccc1-c1ccccc1,0,0.49190825,3648 -100815,COC(=O)c1ccc(CNC(=O)COC(=O)COc2ccc(OC)cc2)cc1,0,0.078759655,22396 -100831,CC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1,0,0.3233073,7940 -100847,Cc1sc2ncnc(OCC(=O)NC(C)C(C)C)c2c1C,0,0.31026563,8463 -100857,COc1ccccc1N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.28285393,9594 -100881,CCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O,0,0.21903369,13001 -100883,Cc1ccsc1/C=N/NC(=S)NCc1ccccc1,0,0.34701565,7100 -100900,CCN(C(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.18454461,15342 -100903,CCCCC(=O)OCc1nc2ccccc2s1,0,0.2605908,10645 -100919,COc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1OC,0,0.4606838,4227 -100924,Cc1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.08720071,22033 -100938,Cc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1,0,0.31655055,8210 -100975,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl,0,0.63644826,1726 -100976,CCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1,0,0.76658964,642 -100978,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl,0,0.34918642,7027 -100982,Cc1ccc(Cn2nc(C)c(C=O)c2Cl)cc1,0,0.574659,2440 -101008,COc1cc(OC)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.104810596,21080 -101016,O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.19937336,14280 -101032,Cc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1,0,0.42802432,4929 -101040,S=C(NCCc1ccccn1)Nc1ccccc1,0,0.26559728,10387 -101057,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N,0,0.13286912,19135 -101064,C/C(=N\NC(=O)C(N)=O)c1ccc(OC(F)F)cc1,0,0.15257856,17646 -101082,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1,0,0.27548662,9916 -101086,Nc1ccc(N=Nc2ccc(N)cc2)cc1,0,0.50947547,3360 -101093,CCOC(=O)c1c(C)c[nH]c1C,0,0.22120732,12878 -101103,COc1ccccc1NC(=O)/C(=N/OCc1ccc(F)cc1)C(C)=O,0,0.26989096,10207 -101123,Cc1sc(NC(=O)Cn2cnnn2)nc1-c1ccc(Cl)cc1,0,0.5156704,3252 -101144,CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)cc1,0,0.08994125,21892 -101151,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(C)c1=O,0,0.16241923,16963 -101152,O=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1,0,0.22079128,12901 -101173,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NCc1ccco1,0,0.15517057,17476 -101180,O=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.25530162,10927 -101186,Cn1cnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.22799298,12456 -101190,c1ccc2c(SCc3cn4ccccc4n3)nncc2c1,0,0.44386706,4570 -101196,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3F)ccc12,0,0.1350185,18962 -101214,COC(=O)c1cc(NC(=O)CN2CCN(C(C)=O)CC2)cc(C(=O)OC)c1,0,0.08978597,21904 -101217,C/C(N)=C(/C#N)C(=O)COC(=O)C(c1ccccc1)c1ccccc1,0,0.2802368,9705 -101227,COc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1,0,0.5393875,2915 -101229,COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1OC,0,0.09232135,21764 -101248,COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1OC,0,0.1410826,18482 -101257,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1,0,0.37590483,6215 -101258,COc1ccccc1CNC(=O)COC(=O)Cc1ccsc1,0,0.07752056,22449 -101260,O=C(NCc1ccc(F)cc1)Nc1cccc(Cl)c1,0,0.39329806,5747 -101292,O=C(CN1CCCCCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.25156012,11140 -101301,CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.15844591,17235 -101302,COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1,0,0.19360773,14670 -101323,CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(N)=O,0,0.18150808,15585 -101349,COc1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1,0,0.6755926,1312 -101352,COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1,0,0.44080198,4640 -101366,CCCCN(C(C)=O)c1c(N)n(CCC)c(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O,0,0.12842649,19471 -101381,CCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.13582774,18899 -101395,CCn1cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)c2ccc(C)nc21,0,0.10232247,21216 -101407,CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1,0,0.69231474,1175 -101439,C/C(=N\NC(=O)c1cccnc1)c1ccc(C)c([N+](=O)[O-])c1,0,0.2598767,10684 -101440,CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.32043895,8044 -101451,CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.4973574,3554 -101453,N#Cc1cnn(-c2cccc(Cl)c2)c1N,0,0.345981,7137 -101510,CCN(CC)C(=O)c1cc(Cl)ccn1,0,0.14048241,18522 -101514,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1ccco1,0,0.2002277,14210 -101544,CCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1,0,0.27098656,10156 -101547,CCCCNC(=S)N/N=C/c1sccc1C,0,0.2838782,9550 -101580,CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1,0,0.36940923,6409 -101581,CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C,0,0.16750318,16576 -101592,CC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1,0,0.20094015,14162 -101607,CC(C)(C)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.13301027,19126 -101623,N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.49046275,3673 -101633,CC(C)CNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O,0,0.10992172,20735 -101634,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)ccc23)C1,0,0.19138551,14837 -101642,Fc1ccc(Nc2ccc3ccccc3n2)c(F)c1,0,0.5962229,2195 -101651,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl,0,0.12743114,19536 -101664,Cc1ccc(C)c(NC(=S)N(C)CCO)c1,0,0.17366402,16114 -101672,CSCCC(NC(N)=O)C(=O)Nc1cccc(C#N)c1,0,0.086038746,22090 -101681,CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C,0,0.32662797,7813 -101684,CC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.28947794,9314 -101690,CCN(CC)c1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.19788043,14370 -101713,CCNC(=S)N/N=C/c1ccc(C#N)cc1,0,0.18360907,15423 -101723,CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.11184811,20608 -101733,CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.15087247,17771 -101743,COc1ccc2nc(N=NC3=C(O)CC(C)(C)CC3=O)sc2c1,0,0.41167414,5275 -101757,N#Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.31026053,8465 -101769,CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C,0,0.19770129,14381 -101776,CC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.13066603,19304 -101788,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccn1,0,0.5107406,3337 -101797,CC(C)(C)C(=O)CSc1ncccn1,0,0.13410781,19035 -101810,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.43436077,4779 -101830,COc1cc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC,0,0.6599836,1460 -101834,CCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC,0,0.54628193,2824 -101843,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1Cl,0,0.47114763,4044 -101863,CC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.13020706,19337 -101875,Cc1ccc(CNC(=O)CN2C(C)CCCC2C)cc1,0,0.17518233,16006 -101889,O=C(CSc1ccc2c(c1)OCCO2)Nc1cccnc1Cl,0,0.33691558,7436 -101907,CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1,0,0.31198227,8391 -101909,CCc1nc2ccccc2c(C(=O)OCC(=O)C(C)(C)C)c1C,0,0.48580194,3766 -101935,N#CC(c1ccc(Cl)cc1)N1CCOCC1,0,0.27314022,10043 -101938,NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.20480108,13929 -101974,COc1cc(-c2csc(CCn3nc(C)cc3C)n2)cc(OC)c1OC,0,0.60521257,2084 -102007,Cc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1,0,0.31287184,8352 -102033,CCc1ccccc1OCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08065725,22311 -102084,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)N1C(C)CCCC1C,0,0.15869544,17221 -102088,CSCC[C@H](NC(=O)C1CCCC1)c1nc2ccccc2[nH]1,0,0.14882849,17937 -102105,CNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.20498863,13913 -102121,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1,0,0.15184216,17701 -102123,Cc1ccc(Cn2nc(C)c(/C=N/NC(=O)c3cccnc3)c2C)cc1,0,0.55036336,2754 -102138,Cc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.18573819,15262 -102151,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2sccc2C#N)C1=O,0,0.059794456,23041 -102162,NC(CO)(CO)COCc1ccccc1,0,0.30234545,8779 -102186,COc1ccc(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)cc1,0,0.19293892,14720 -102188,CCc1cc(SC#N)ccc1N,0,0.31426105,8291 -102198,Cc1ccc(NC(=O)CO/N=C/c2ccccc2C)c(C)c1,0,0.45345652,4370 -102202,COc1ccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1,0,0.666566,1397 -102206,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC,0,0.32325396,7943 -102216,CSc1ncccc1C(=O)OCC(=O)NC(C)C,0,0.1371208,18791 -102234,CCCCNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.039509878,23367 -102238,CC1CCCCC1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.18296486,15465 -102245,O=C(COC(=O)c1cncc(Br)c1)NC1CCCC1,0,0.13738114,18764 -102276,O=C(CCNC(=O)c1ccccc1)NCC1CCCCC1,0,0.08608419,22088 -102287,COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1,0,0.24673474,11373 -102291,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=C(C)C,0,0.19589885,14500 -102295,COc1ccc(N2Cc3ccccc3C2=NC(=O)c2cncc(Br)c2)cc1,0,0.72153014,930 -102318,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.19465281,14597 -102340,Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C,0,0.53054017,3029 -102357,Cc1nn(C)c(Nc2ccc(Br)cc2)c1Br,0,0.29341418,9154 -102369,CCN(CC(=O)NC(C)C)C(=O)Cc1ccc(C)c(C)c1,0,0.08133716,22283 -102378,CN(CCc1ccccn1)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.29995638,8871 -102385,C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1C1COc2ccccc2O1,0,0.32487735,7877 -102395,O=C(c1ccc(Cl)cc1)N(c1ccccn1)C1CCCCC1,0,0.31448615,8284 -102399,COc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.13409099,19038 -102402,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)cc1,0,0.121659115,19977 -102414,C[C@H](NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.14816634,17968 -102431,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1cccc(F)c1,0,0.21748097,13094 -102485,C=CCn1c(C)cc(C(=O)Cn2c(C(C)O)nc3ccccc32)c1C,0,0.7089729,1030 -102527,COc1ccc(C)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.1914335,14830 -102534,CN(C)CCNC(=S)Nc1ccccc1C(C)(C)C,0,0.36628988,6508 -102536,COCC(C)n1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c1C,0,0.23072527,12286 -102558,Cc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1,0,0.080294006,22327 -102562,CCOC(=O)NC(=O)COC(=O)CNC(=O)c1ccc(OCC)c(OCC)c1,0,0.08030716,22325 -102601,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2C)no1,0,0.1673961,16580 -102607,COc1ccc(-n2c(C)cc(C3=NNC(=NC4CC4)SC3)c2C)cc1,1,0.6860062,1225 -102620,Cn1cnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.11946485,20125 -102633,Cc1noc(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,0,0.6559747,1504 -102639,N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCOCC1,0,0.20095657,14160 -102650,Cc1ccc(OP(N)(=O)Oc2ccc(C)cc2)cc1,0,0.44341826,4576 -102654,Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.22540937,12605 -102669,Cc1ccc(C)c(NC(=S)N/N=C/C(C)c2ccccc2)c1,0,0.5749463,2432 -102670,O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1,0,0.24472588,11485 -102671,NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16633378,16658 -102697,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCCC1,0,0.1961239,14485 -102718,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,0,0.30613425,8632 -102731,CP(=O)(Nc1cccc(Br)c1)Oc1ccccc1,0,0.3265716,7814 -102734,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)C(C)C)c1,0,0.06941286,22771 -102742,O=C(CN1C(=O)C2CCCCC2C1=O)OCn1nnc2ccccc2c1=O,0,0.12831102,19484 -102750,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.10092383,21297 -102766,CC(=O)Nc1cccc(C(=O)Nc2nc(C)cs2)c1,0,0.17412105,16083 -102768,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.44881803,4468 -102778,CC(NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1,0,0.1831103,15453 -102805,O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCC2)o1,0,0.31391943,8305 -102816,COc1ccc2oc(C(=O)OCc3c(C)noc3C)c(C)c2c1,0,0.6596076,1465 -102819,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1Cl,0,0.56829554,2508 -102820,CC(O)c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1Cl,0,0.49762812,3548 -102822,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.07856597,22407 -102831,COc1ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc1OC,0,0.092840575,21737 -102838,COc1ccccc1C(=O)CSc1ccccn1,0,0.298509,8934 -102841,C=CCn1c(C)csc1=Nc1ccc(C(C)=O)cc1,0,0.2680275,10275 -102863,CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.07427277,22603 -102865,O=C(CSc1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.32082853,8034 -102876,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCC1,0,0.2265244,12539 -102877,COCCN=C1NN=C(c2ccc(NC(C)=O)cc2)CS1,0,0.27337557,10032 -102883,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.10995031,20732 -102905,CC(Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1,0,0.133751,19066 -102915,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.11708748,20280 -102926,O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1F,0,0.38342655,6005 -102940,CC1CCN(CCCOc2ccc(Cl)cc2Br)CC1,0,0.4984539,3532 -102942,CCCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C,0,0.1531627,17613 -102960,Cc1csc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)n1,0,0.1738553,16104 -102989,COc1ccc(C(=O)OCC(=O)N2CCCC2=O)c(OC)c1,0,0.07198656,22684 -103009,COc1ccc(C(=O)N(c2ccccn2)C2CCCCC2)c(OC)c1,0,0.26547515,10396 -103023,CCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1,0,0.14205478,18416 -103037,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.69135016,1187 -103041,Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2C)cc1,0,0.07183408,22691 -103042,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,1,0.22598372,12567 -103048,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.13402423,19044 -103060,CCOC(=O)c1csc(NC(=O)c2ccc(OCC)cc2)n1,0,0.22731349,12489 -103071,COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,0,0.67886883,1280 -103074,O=C1COc2ccc(C(=O)COC(=O)Cc3ccccc3F)cc2N1,0,0.11664466,20305 -103082,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1cccnc1[N+](=O)[O-],0,0.12663658,19596 -103105,COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1,0,0.14174588,18438 -103116,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccc(F)cc1,0,0.24710797,11345 -103124,Cc1cccc(OCC(=O)Nc2ccc3nc(C)sc3c2)c1,0,0.25316003,11057 -103150,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.26357758,10488 -103163,NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3409801,7307 -103204,CC/C(=N\NC(=O)C1CC1)c1cccc(Cl)c1,0,0.24176064,11655 -103252,CCOc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,0,0.7677363,630 -103297,CCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1,0,0.5621535,2600 -103307,O=C(CCCCCNC(=S)Nc1ccc(Cl)cc1)C[N+](=O)[O-],0,0.50176245,3481 -103321,CC(=O)c1ccc(-n2cc(-c3ccc(C(C)(C)C)cc3)[n+]3c2SCCC3)cc1,0,0.61163086,2010 -103330,COc1ccc(C)cc1-n1[nH]nnc1=S,0,0.2049149,13920 -103337,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.18692587,15163 -103345,O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F,0,0.42798483,4930 -103360,CN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.4826468,3819 -103369,Cc1ccc(C)c(CSCC(=O)NCc2cccs2)c1,0,0.22419195,12700 -103386,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.10773834,20882 -103420,CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O,0,0.1843279,15359 -103421,CCNc1nc(NCC)nc(N/N=C/c2ccc(Br)cc2)n1,0,0.61040604,2023 -103422,Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.21947223,12980 -103430,Cc1nnc2c3ccccc3c(-c3cccs3)nn12,0,0.33572307,7485 -103435,Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.07816426,22427 -103438,Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccccc1F,0,0.38600913,5929 -103447,CN(C)C(=O)COc1ccc(Oc2ccccc2)cc1,0,0.30155814,8817 -103452,CC(C)c1cccc(C(C)C)c1NC(=O)CCl,0,0.6692252,1363 -103456,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3C)C(=O)C2C)cc1,0,0.2197508,12961 -103463,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.07578511,22526 -103489,CCN(CC)P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1,0,0.67869973,1282 -103506,C/C(=N\OCC(=O)NC(C)C)c1cccs1,0,0.22724222,12491 -103509,COc1ccc(C(C)=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.23828769,11827 -103520,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-],0,0.47795308,3919 -103536,Cc1cc(Cl)ccc1OCc1nnc2n1CCCCC2,0,0.31501406,8263 -103554,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.20974964,13597 -103566,Nc1c(Cl)cnc(C(Cl)(Cl)Cl)c1Cl,0,0.4707809,4056 -103603,Cc1ccc(CN2CC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2=O)cc1,0,0.18282603,15477 -103610,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)o1,0,0.2052649,13896 -103656,COC(=O)C(CCSC)NC(=O)/C=C/c1ccc(OC)cc1,0,0.36805764,6455 -103664,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ncc(C)s2)C(C)C)c1,0,0.19055896,14901 -103685,CCN1CCN(c2ccc(N)cc2C)CC1,0,0.25000587,11211 -103714,O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2)CC1,0,0.21238057,13412 -103718,O=C(COC(=O)C1CC1)NC(=O)NCc1ccccc1,0,0.101190604,21275 -103720,NC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1Br,0,0.36317083,6596 -103734,CCC(C)c1ccccc1NC(=O)COC(=O)C1=COCCO1,0,0.10727368,20921 -103737,CN(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccc(F)c(F)c1F,0,0.20421517,13959 -103741,CCCCn1c(N)c(NCC)c(=O)[nH]c1=O,0,0.12880892,19452 -103743,CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1,0,0.08710954,22040 -103779,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCOCC2)cc1OC,0,0.74167883,779 -103792,C=CCNC(C(=O)Nc1cccc(OC)c1)c1ccccc1,0,0.20922326,13639 -103812,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)c([N+](=O)[O-])c1)n2CC,0,0.31146184,8414 -103817,Cc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.12047087,20046 -103854,O=C1CSC(c2ccncc2)N1Cc1ccccc1,0,0.17665662,15898 -103856,COCCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O,0,0.23954557,11762 -103860,CCOc1ncccc1C(=O)NCc1ccccc1F,0,0.19200766,14789 -103878,N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(F)cc1,0,0.16168344,17016 -103882,COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1OC,0,0.76770157,631 -103885,Cc1c(C(=O)OCC(=O)NCC2CCCO2)cccc1[N+](=O)[O-],0,0.1147925,20436 -103904,CCN(CC)c1ccc2cc(C(N)=O)c(=N)oc2c1,1,0.5217271,3141 -103905,C[n+]1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)cc1-c1ccccc1,0,0.8522591,236 -103913,COc1ccc(/C=N/OC(=O)Nc2ccccc2OC)cc1,1,0.4364932,4739 -103924,CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1,0,0.0918223,21791 -103926,Cc1ccc(OCC(=O)N2CC(C)OC(C)C2)c([N+](=O)[O-])n1,0,0.08889839,21953 -103928,Cc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.35309246,6906 -103929,COc1cccc(/C=C/C(=O)NCc2cn3cc(Cl)ccc3n2)c1OC,0,0.39563873,5691 -103937,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.028216638,23420 -103938,CN(C)CCCNc1ncnc2scc(-c3ccccc3)c12,0,0.518937,3190 -103953,Cc1ccc(OCC(=O)NCc2ccco2)c([N+](=O)[O-])n1,0,0.12481275,19730 -103963,CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccc(OC)cc3)ccc21,0,0.16675629,16621 -103964,COc1ccc(/C=C/C(=O)ONC2=NCCCCC2)cc1OC,0,0.22865127,12423 -103965,O=C(Nc1nc2ccccc2s1)C1=COCCO1,0,0.30770004,8570 -103980,Cc1sc2ncnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C,0,0.17117873,16313 -104009,COc1cc(C)nn1-c1ccc(Cl)cc1,0,0.26486543,10418 -104010,COCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.061364014,23005 -104020,CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N,0,0.58345526,2324 -104040,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C(C)C,0,0.22679934,12520 -104057,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2cc(Cl)ccc2o1,0,0.11528722,20404 -104072,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.11092859,20671 -104073,O=C(N/N=C1\CC2CC=CC12)c1ccccc1Cl,0,0.16407013,16830 -104094,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(Cl)cc1,0,0.08442038,22167 -104095,CCOc1ccc(C(C)=O)cc1CSc1nnc(N)s1,0,0.1726504,16189 -104107,Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.15003164,17836 -104113,Cc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCc2ccccc2-3)c(C)c1,0,0.8252287,349 -104118,Cc1ccc(OCC(=O)Nc2cc(C)on2)c([N+](=O)[O-])n1,0,0.10624063,20988 -104120,CCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.042339407,23346 -104125,O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccco1,0,0.25578052,10904 -104128,COc1cccc(-n2c(-c3cccs3)c[n+]3c2CCc2ccccc2-3)c1,0,0.7500037,738 -104154,Fc1ccc(F)c(NC(=S)NCCc2ccccc2)c1,0,0.40500563,5439 -104160,COc1ccc(CC(=O)NC2CCCc3ccccc32)cc1,0,0.28145796,9652 -104167,C(=N/N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12,0,0.41184488,5271 -104180,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N,0,0.2518475,11125 -104182,CSCCCNC(=S)N(C)CC(=O)Nc1ccc(C)cc1,0,0.12623414,19615 -104185,COc1ccc(CCNC(=O)C(CC(C)C)NC(N)=O)cc1,0,0.10555082,21029 -104224,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.40704525,5396 -104244,Cc1ccc(-n2c(-c3cccs3)c[n+]3c2CCc2ccccc2-3)cc1C,0,0.8113301,412 -104297,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1,0,0.052279077,23194 -104299,O=C(CSc1cccc[n+]1[O-])c1ccc(Cl)cc1,0,0.42441657,5003 -104313,Cc1ccnc(SCC(N)=O)n1,0,0.092252046,21768 -104318,CC1(NC(=O)C2CCCCC2)CCS(=O)(=O)C1,0,0.09630749,21554 -104321,C=C1C(C(=O)Nc2cccc(OC)c2)C1C(=O)Nc1cccc(OC)c1,0,0.3551125,6843 -104345,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)C1CC1,0,0.26129508,10611 -104388,Cc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.27743182,9835 -104392,Cc1ccc(N2Cc3ccccc3C2=N)cc1[N+](=O)[O-],0,0.5556087,2689 -104418,O=C(CSc1cccc[n+]1[O-])NCCCc1ccccc1,0,0.14054899,18518 -104420,Cc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,0,0.7253883,893 -104444,CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1534655,17589 -104456,CC(=O)NNC(=S)NCCc1ccccc1,0,0.19847627,14345 -104457,O=C(/C=C/c1ccccc1)NCCCNC(=O)/C=C/c1ccccc1,0,0.26717526,10310 -104460,CC1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,1,0.4024635,5514 -104486,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.22454809,12676 -104512,COc1ccc(C2C([N+](=O)[O-])=C(C)N(C)C(=O)N2C)cc1OC,0,0.12433077,19766 -104514,Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.20089091,14166 -104517,Cc1c(NP(=O)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.21889868,13007 -104520,CCOC(=O)c1sc2nc(C)n(N)c(=O)c2c1C,0,0.32775134,7768 -104527,Cc1nc2cc(C(F)(F)F)ccc2n1C,0,0.213938,13308 -104534,CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5153741,3260 -104537,CCOC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1,0,0.2339491,12069 -104540,FC(F)(F)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.38927737,5859 -104556,Cc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)o1,0,0.6413379,1660 -104563,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.16386892,16840 -104570,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1C,0,0.4419002,4612 -104571,CCCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.05453411,23140 -104583,O=C(NC1=NCCS1)c1ccccc1OCc1ccc(F)cc1,0,0.39564687,5689 -104611,Cc1noc(C)c1COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.46492916,4152 -104615,O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1,0,0.5632459,2579 -104630,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1,0,0.0984445,21446 -104634,O=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.27311698,10045 -104637,COC(=O)c1ccc(COc2ccc(/C=N/N3CCN(C)CC3)cc2)cc1,0,0.41485858,5206 -104651,C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1,0,0.32068813,8036 -104663,COC(=O)CCc1c(C)c(C(=O)c2ccc(F)cc2)c2ccccn12,0,0.40441662,5454 -104701,CCN1CCCC(OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1,0,0.69714856,1129 -104735,COc1ccc(CN(C)CC(=O)Nc2c(C)cccc2C)c(OC)c1,0,0.22371244,12721 -104742,N#Cc1ccc(COn2nnc3ccccc32)cc1,0,0.28092796,9673 -104750,Cc1ccccc1-n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.10092958,21295 -104766,COc1cc(NC(=O)CN2C(=O)CN(C)C2=O)c(C)cc1[N+](=O)[O-],0,0.15488976,17494 -104771,Cc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.1489346,17931 -104778,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccccc1Cl,0,0.060428966,23027 -104787,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.1510334,17759 -104802,O=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1,0,0.12145442,19983 -104846,CCN1CCN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1,0,0.35110497,6964 -104877,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2o1,0,0.08720244,22032 -104901,COCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.119968414,20085 -104941,CC(C)c1ccc(C(N)=S)cc1,0,0.31152922,8411 -104945,CCCCNC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.094522834,21651 -104952,CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.30295375,8758 -104973,O=C(c1ccccc1)N1CCCCC(Cl)C1=O,0,0.15932581,17180 -104988,CCOc1ccc(CN(C)CC(=O)NCc2ccccc2Cl)cc1,0,0.28997913,9283 -104992,CC(C)CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.122580156,19903 -104999,COCC(C)n1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O,0,0.20103294,14156 -105016,Cc1ccc(C(=O)C(C)N2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.1658486,16695 -105018,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N,0,0.3151175,8258 -105036,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)C,0,0.17802955,15809 -105045,CCOc1cc(C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.07770378,22440 -105051,O=C(COC(=O)CCc1ccccc1)Nc1ccccc1OC(F)F,0,0.07115457,22714 -105057,CCC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.16397008,16837 -105059,CCC(C)(C)NC(=O)CCCSc1nc2ccccc2[nH]1,0,0.17047083,16356 -105065,CCOc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.5627776,2589 -105075,COCCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1,0,0.250036,11207 -105082,Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F,0,0.09358499,21699 -105087,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1,0,0.16785458,16544 -105089,COc1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1,0,0.09880918,21427 -105093,Brc1ccccc1-c1nnc(COc2ncnc3ccccc23)o1,0,0.44079724,4641 -105102,C/C(=N\NC(=S)NC(C)C)c1ccccc1,0,0.2434141,11563 -105110,Cc1ccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.40885153,5350 -105179,COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1,0,0.41922924,5114 -105191,Cn1nnnc1SCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.10255203,21200 -105195,CCNC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.14688997,18077 -105207,Cc1cc(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1C,0,0.19066635,14887 -105243,Cc1nc(SCC(=O)NCc2cccs2)nc(C)c1C,0,0.28318116,9577 -105251,Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1,1,0.70445305,1066 -105255,COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=O,0,0.62467104,1856 -105264,CC(C)CNC(=O)NC(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.13060755,19311 -105265,CCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.05467716,23138 -105274,CCN(CC)C(=O)NCc1c(C)cc(C)cc1C,0,0.1976531,14385 -105321,Cc1cc(N)n(-c2cc(C)c3ccccc3n2)n1,0,0.451274,4411 -105335,CCOc1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)[nH]n2)cc1,0,0.42508358,4994 -105336,CC1CCCCC1NC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.115224026,20406 -105338,CN(C)CC(O)COC(c1ccccc1)c1ccccc1,0,0.30472934,8686 -105346,CC1(C)CC(=O)C(N=Nc2cc(C(F)(F)F)ccc2Cl)=C(O)C1,1,0.32922637,7717 -105349,O=C(Nc1cccc([N+](=O)[O-])c1)ONC1=NCCCCC1,0,0.1417358,18440 -105350,Nc1ccc(Cl)c[n+]1Cc1cccc2cccnc12,0,0.5751977,2430 -105352,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.23891866,11792 -105389,Cc1ccc(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.37898937,6140 -105392,O=C(CSc1ncn[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1132654,20521 -105406,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1,0,0.2922679,9195 -105409,COc1ccc(NC(=O)CSc2nccn2C)c([N+](=O)[O-])c1,0,0.077557765,22447 -105442,CC1=C(C(=O)N2CCOCC2)C(c2c(C)cc(C)cc2C)NC(=S)N1,0,0.23272954,12155 -105446,CCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.11840789,20202 -105465,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccco1,0,0.13613246,18871 -105479,CCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F,0,0.25819668,10765 -105491,CC(=O)Nc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,0,0.4908111,3665 -105496,CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(=O)[nH]1,0,0.11577339,20372 -105500,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OC,0,0.08588705,22094 -105524,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1,0,0.19204259,14785 -105535,C=CCNC(=O)NC(=O)COC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.22550829,12599 -105542,COc1ccccc1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1,0,0.40331724,5492 -105564,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.1629317,16925 -105587,CS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,0,0.109302565,20790 -105589,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1,0,0.43080857,4867 -105597,CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1,0,0.37482837,6244 -105611,O=C1CN(C(=O)CNC(=O)c2ccccc2Cl)c2ccccc2N1,0,0.18364981,15418 -105620,COC(=O)CCn1c(C)cc(C(=O)COc2ccccc2C(N)=O)c1C,0,0.24430753,11503 -105624,O=C(CCCc1c[nH]c2ccccc12)NCc1cccs1,0,0.22492665,12649 -105628,CN1CCN(C(=O)C(N)Cc2ccccc2)CC1,0,0.14476186,18224 -105638,COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc(OC)c1O,0,0.7658862,647 -105642,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O,0,0.16530868,16743 -105644,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl,0,0.33372745,7557 -105661,Cc1ccnc2nc(C(=O)OCCOc3ccc(Cl)cc3)nn12,0,0.2336894,12091 -105665,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1-n1cccc1,0,0.46167758,4211 -105671,COc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.17071761,16341 -105679,Cc1cc(C)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1C,0,0.22549202,12602 -105693,COc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,0,0.17871313,15759 -105707,CCOc1ccccc1C(=O)NCC(=O)NCCCc1ccccc1,0,0.12464919,19739 -105712,Cc1cc(=O)cc(C)n1-c1ccc(Br)cc1,0,0.42077175,5082 -105736,CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,0,0.30750078,8584 -105767,CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1,0,0.57164353,2477 -105769,COCC(C)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.19825135,14357 -105778,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1,0,0.24999982,11212 -105779,NC(=O)c1cccc2ccccc12,0,0.21508995,13235 -105786,COc1ccc(CN(C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1OC,0,0.25416845,10994 -105790,COc1ccc(C/C(C)=N/NC(=O)c2ccc(Cl)cc2)cc1,0,0.38978103,5846 -105793,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.046567373,23288 -105804,CN(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.12408955,19785 -105821,O=C(COc1ncnc2ccccc12)Nc1ccccc1[N+](=O)[O-],0,0.17161275,16266 -105848,CC(NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.13128145,19253 -105881,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc2c(c1)OCCO2,0,0.089717716,21910 -105882,COc1ccc(CSc2ncnc3sccc23)cc1F,0,0.56667894,2530 -105913,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(=O)NC(C)C)ccc12,0,0.11490229,20427 -105916,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.06458576,22924 -105947,O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCCc1ccccc1,0,0.18646485,15202 -105967,CS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.17975917,15703 -105968,CC(C)CNC(=O)NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.0910864,21832 -105980,CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)C1,0,0.12703809,19566 -105982,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.19102594,14862 -105985,O=C(O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1,0,0.35173795,6940 -105998,O=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1,0,0.34982935,7004 -106003,CCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1,0,0.08511952,22138 -106029,COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1OC,0,0.6534028,1530 -106036,NNC(=O)CSc1ncc(-c2ccccc2)[nH]1,0,0.31351852,8320 -106109,CN(C)CCNC(=O)c1cc2sc3ccccc3c2s1,0,0.5656954,2541 -106142,O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)cc1,1,0.7917937,515 -106169,CCOC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.13785546,18727 -106178,O=C(OC1CCOC1=O)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.6147829,1975 -106218,CN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl,0,0.34301558,7237 -106222,CCOC(=O)CCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.51147354,3324 -106239,CN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1cccc(F)c1,0,0.14597103,18139 -106240,C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O,0,0.14940189,17892 -106247,FC(F)(F)c1cnc(N/N=C/c2ccncc2)c(Cl)c1,0,0.35900056,6713 -106254,CCNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1,0,0.14371717,18301 -106278,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC(C)OC(C)C1,0,0.13870119,18664 -106293,Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCNC(=O)C1,0,0.64164865,1658 -106304,CN(C)CC(=O)N1CCc2ccccc2C1,0,0.090099536,21879 -106309,COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1,0,0.55556756,2690 -106324,Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1,0,0.57556325,2424 -106339,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16633338,16659 -106344,CC(=O)c1ccc(N2CCN(CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)cc1,0,0.092150055,21772 -106358,Cc1ccccc1-n1cc[nH]c1=S,0,0.20487769,13924 -106372,COCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1,0,0.3462484,7128 -106374,CC(C)(C)NC(=O)NC(=O)CN1CCCc2ccccc21,0,0.15633585,17386 -106376,Brc1cccc(CSc2nnc(-c3ccncc3)o2)c1,0,0.24683632,11365 -106379,CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19012412,14930 -106381,Cc1ccc(N2C(=O)CC(N3CCN/C3=C3\CC/C(=C\c4ccccc4)C3=O)C2=O)cc1,0,0.6645009,1415 -106389,O=C(CN1CCCc2ccccc21)NCCc1ccc(Cl)cc1,0,0.2622568,10561 -106412,CSc1ncccc1C(=O)NCCc1ccccc1,0,0.18981162,14954 -106438,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1,0,0.13236803,19163 -106499,CC(=O)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1,0,0.1728315,16175 -106503,CSc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1,0,0.16624649,16664 -106517,CCCn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)n(C)c1=O,0,0.2074398,13768 -106530,CC(Nc1ccccc1N1CCCCC1)C(=O)N1CCc2ccccc21,0,0.6389964,1691 -106542,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,0,0.14763258,18017 -106587,O=C(CN1CCSc2ccccc21)NCCCc1ccccc1,0,0.13090862,19284 -106591,Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.19950669,14265 -106594,Cc1sc2ncnc(OCc3nnc(-c4cccs4)o3)c2c1C,0,0.44575074,4534 -106613,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccccc2OC)cc1,0,0.2551905,10934 -106617,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.06507563,22907 -106628,CCOC(=O)C1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)C1,0,0.051380906,23212 -106645,Cc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1,0,0.3660661,6517 -106646,Cc1csc(NC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.06965525,22758 -106651,CCNC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.4753205,3967 -106657,COc1ccc(CNC(=O)c2cccnc2SC)cc1OC,0,0.1784256,15782 -106679,CC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.26958472,10227 -106682,Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1,0,0.7220505,926 -106688,Cc1cc(NN)nc2ccc(Cl)cc12,0,0.5831376,2329 -106694,Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)o1,0,0.20178337,14117 -106707,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1,0,0.13195507,19204 -106708,O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NCC1CCCO1,0,0.15354577,17579 -106729,O=C(CSc1nncs1)Nc1ccc2c(c1)OCO2,0,0.12390046,19802 -106742,Cc1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.20341177,14012 -106755,O=C(c1ccc(Cl)nc1)N1CCC(Cc2ccccc2)CC1,0,0.25463507,10963 -106756,CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O,0,0.15669172,17359 -106757,Cc1ccccc1C(=O)/C=C1/SCC(=O)N1C,0,0.3634526,6588 -106759,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.28847498,9341 -106807,COc1ccccc1CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.15569891,17428 -106812,NC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.044303358,23326 -106829,CC(CCc1ccccc1)NC(=O)CN1CCSc2ccccc21,0,0.16844015,16500 -106855,COc1cc(NC(=O)c2ccccn2)cc(OC)c1OC,0,0.3211497,8019 -106860,CC(C)NCc1nnc(-c2ccccc2Cl)o1,0,0.18092345,15625 -106868,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.16930227,16440 -106874,Cc1ccc(NC(=O)c2ccccn2)c(Br)c1,0,0.2725513,10082 -106900,Cc1sc2nc(CN3CCN(c4ccc(O)cc4)CC3)[nH]c(=O)c2c1C,0,0.5636399,2570 -106907,CN(CC(=O)OCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1,0,0.079596825,22362 -106923,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccccc1Cl,0,0.18567957,15269 -106967,CCOC(=S)SCc1cn2ccccc2n1,0,0.34344178,7219 -106969,CC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1,0,0.5487278,2787 -106997,Cn1nnnc1SCC(=O)NC1CCCc2ccccc21,0,0.13329482,19100 -107000,O=C(Cn1ccc(C(F)(F)F)n1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.41295967,5247 -107005,CC(SCC(=O)O)c1nc2ccccc2[nH]1,0,0.17614909,15935 -107009,COc1cc(C(C)=O)ccc1OCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.09649065,21542 -107013,CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.37732595,6187 -107025,COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O,0,0.18214804,15526 -107037,CN(C)CC1CCCCC1OC(=O)/C=C/c1ccccc1,0,0.2632084,10518 -107039,COc1ccc(N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1,0,0.83949304,287 -107044,COCCN(CCOC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.18195602,15542 -107047,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1N1CCOCC1,0,0.13329107,19101 -107058,COc1ccc(/C=C(\C#N)C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.3807942,6088 -107083,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccco2)cc1,0,0.17468831,16033 -107092,COc1ccc(CN(C)C(=S)Nc2ccc(OC(F)F)cc2)cc1,0,0.3661017,6516 -107098,Cc1csc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n1,0,0.21217632,13427 -107101,Cc1cccc2nc(CSc3nnc(N)s3)cn12,0,0.11412958,20478 -107106,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1,0,0.34292763,7241 -107134,COc1ccccc1-n1c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)c3ccccc3O)cnc21,0,0.60754716,2053 -107161,O=C(/C=C/c1cccs1)N1CCN(c2ccc(O)cc2)CC1,1,0.44665682,4521 -107167,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.11957808,20115 -107171,CN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1,0,0.5492195,2777 -107175,CCN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1,1,0.6408895,1670 -107222,CCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.1407721,18500 -107223,CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1,0,0.10931176,20789 -107227,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnccn1,0,0.15634784,17385 -107228,CC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.1472799,18051 -107245,Cc1cc(=O)cc(C)n1-c1ccc(O)cc1,0,0.36193755,6639 -107248,CC(C)CCOc1cccc(OCC(=O)O)c1,0,0.1862188,15222 -107263,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)c(C)c1,0,0.39437535,5725 -107303,Cc1cccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1,0,0.069937594,22747 -107320,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(C(F)(F)F)cc1,0,0.35868984,6724 -107323,O=C(COc1cccc2cccnc12)N/N=C/c1ccc(O)cc1,0,0.71306765,994 -107333,O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.2844983,9524 -107336,CN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.103517145,21149 -107360,COc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O,0,0.8119589,409 -107366,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.37603328,6214 -107394,Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1,0,0.35593,6818 -107418,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(C(C)C)n1,0,0.09883802,21426 -107421,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.12031058,20062 -107455,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.30329528,8742 -107458,CN(CCOc1ccccc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.6851243,1234 -107476,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(OCC)c1,0,0.5218816,3139 -107477,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O,0,0.20960814,13607 -107499,NS(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.28294805,9592 -107502,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1,0,0.061526604,22999 -107508,O=C(O)CCNS(=O)(=O)c1cccc(Br)c1,0,0.111525156,20624 -107510,O=C(O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.28419304,9538 -107517,Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.24113566,11680 -107518,O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1,0,0.54741436,2803 -107521,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.2574497,10812 -107528,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1,0,0.17976137,15702 -107531,Cn1cnnc1Sc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.730348,859 -107548,Cc1c(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.34725422,7093 -107565,O=C1CC(N2CCN(c3ccccc3O)CC2)C(=O)N1Cc1ccccc1,0,0.24214265,11638 -107569,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(N)=O)cc1,0,0.1589985,17200 -107583,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)O)c2n1,0,0.47855827,3907 -107614,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1803804,15664 -107635,COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC,0,0.12939814,19414 -107639,COc1ccc(Nc2ccccc2C(=O)O)cc1,0,0.20678294,13809 -107641,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(CCC#N)Cc1cccnc1,0,0.09610145,21562 -107642,COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.11201443,20596 -107652,CN=c1scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1,0,0.58790654,2285 -107662,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11212764,20592 -107665,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.45001456,4444 -107675,O=C(O)c1cc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl,0,0.21275608,13389 -107677,CN1CC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.05445828,23145 -107703,Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)no1,0,0.27541918,9924 -107713,Cc1cnc(C(=O)NCc2ccc(Cl)cc2Cl)cn1,0,0.23467964,12022 -107734,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.29388717,9136 -107740,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)cc1O,0,0.18607149,15230 -107755,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCc2ccccc21,0,0.22501254,12638 -107756,CCN(CC)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1,0,0.4426543,4593 -107766,CCN(CC(=O)Nc1ccccc1SC)Cc1nc2ccccc2c(=O)[nH]1,0,0.34964186,7014 -107779,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c([N+](=O)[O-])n1,0,0.06954474,22765 -107785,NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.08398685,22178 -107792,CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(N)=O,0,0.08074171,22308 -107796,O=C(O)c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)cccc1[N+](=O)[O-],0,0.31336915,8328 -107823,CC(C)(C)C(=O)NC(CC(=O)O)c1ccccc1,0,0.14797023,17988 -107828,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CC(F)(F)F,0,0.16153991,17028 -107848,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1,0,0.49894282,3524 -107850,Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1,0,0.13913894,18636 -107862,COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC,0,0.35107937,6965 -107869,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.13182648,19212 -107872,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.17209464,16234 -107874,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3ccc(O)cc3)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)C(Cc3ccc(O)cc3)n3cc(C(N)C(C)CC)nn3)CC2)n1,0,0.38201126,6044 -107881,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.14266327,18376 -107887,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.12946424,19407 -107892,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.11770889,20235 -107902,Cc1cccc(/C=N/Nc2nncc3ccccc23)c1,0,0.46642527,4120 -107919,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.032806356,23407 -107923,COc1cc2sc(C)nc2cc1C,0,0.16825059,16519 -107928,Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)o1,0,0.3263202,7826 -107948,NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.30690947,8603 -107958,C/C=C/c1cc(CN2CCN(c3ccc(OC)cc3)CC2)c(O)c(OC)c1,0,0.7669784,638 -107960,CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.1119729,20600 -107972,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(OC(F)F)cc1,0,0.5757499,2422 -107977,O=C(O)c1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.15863465,17224 -107988,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N(C)C)cc1OC,0,0.10014834,21356 -107992,CCOC(=O)c1sc2nc(CSc3ccccc3)[nH]c(=O)c2c1C,0,0.5825824,2338 -107995,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.3421058,7263 -107998,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.29704958,8995 -108014,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.23579934,11960 -108026,O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.24057263,11717 -108033,COc1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c(OC)c1,0,0.54301876,2865 -108044,C/C(=N\NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1O,0,0.16763319,16563 -108056,O=C(O)/C=C/c1cccc(OCc2ccccc2)c1,0,0.30889598,8517 -108057,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1Br,0,0.25629777,10879 -108066,Cc1noc(C)c1COc1cccc(C(=O)NC(C)(C)C)c1,0,0.32884097,7725 -108088,C=CCN=C1NN=C(c2ccc3c(c2)OCCO3)CS1,0,0.28032994,9703 -108132,CC1CCCC(C)N1/N=C/c1ccccc1C(=O)O,0,0.161304,17048 -108165,CC(NCc1ccccc1O)c1ccccc1,0,0.28959092,9308 -108166,Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C(=O)O,0,0.35649148,6791 -108167,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)cc1,0,0.15472622,17506 -108176,C/C(CCC(C)C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.2070786,13788 -108179,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.47549912,3966 -108189,O=S(=O)(NCc1ccccn1)c1cc(C(F)(F)F)ccc1Cl,0,0.24967933,11228 -108199,CC1CCCC(C)N1C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.12714411,19560 -108201,O=C1CN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.07700171,22468 -108202,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.49308074,3621 -108207,CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2ccsc2c(=O)[nH]1,0,0.5718622,2476 -108211,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.28531012,9486 -108213,CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.33409616,7541 -108217,Oc1ccccc1/C=N/NP(=S)(c1ccccc1)c1ccccc1,0,0.69494295,1150 -108227,O=C(COC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12281387,19884 -108231,CC(=O)NCCNC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.112888925,20546 -108241,COCCNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.17360204,16117 -108244,Cc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.056619264,23106 -108269,COc1cc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)o2)cc(OC)c1OC,0,0.09673429,21532 -108312,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.10688258,20949 -108331,CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1,0,0.11619111,20338 -108346,Cc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O,0,0.23295875,12135 -108373,Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1,0,0.2935157,9150 -108398,COc1cc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)o2)cc(OC)c1OC,0,0.10121689,21273 -108402,CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1,0,0.23104525,12258 -108404,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.2753989,9926 -108414,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.23039965,12311 -108431,Cc1ccc(NC(=O)CNCc2ccccn2)cc1S(=O)(=O)N(C)C,0,0.11120383,20648 -108452,O=S(=O)(NCc1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.3014969,8818 -108463,CN1CCC(N(C)CC(O)c2ccccc2)CC1,0,0.22313,12751 -108478,CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)c1,0,0.16930293,16439 -108498,Cc1cc(C(=O)Nc2ncc(C)s2)c2ccccc2n1,0,0.6233933,1873 -108503,Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1,0,0.105844855,21012 -108508,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(Br)cc1,0,0.07100568,22718 -108516,CC(C)(C)NC(=O)COc1ccccc1C#N,0,0.21847358,13031 -108529,S=c1[nH]c(-c2ccccc2)cs1,0,0.29289386,9176 -108553,Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,0,0.075445496,22538 -108600,CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O,0,0.5617509,2605 -108605,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC,0,0.3727727,6300 -108607,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.088600434,21965 -108615,CCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.13992953,18577 -108641,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1,0,0.39661714,5671 -108654,COc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC,0,0.860198,204 -108664,CCOc1ncccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.27303526,10050 -108683,CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nc2ccccc21,0,0.6737234,1325 -108684,COC(=O)c1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1,0,0.065910645,22882 -108695,COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)c(O)c1,0,0.3182899,8137 -108714,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCC3)C2)cc1,0,0.12492658,19724 -108723,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.35964185,6695 -108734,CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)Cc1ccc(C(F)(F)F)cc1,0,0.19194244,14794 -108739,CSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1,0,0.47170064,4032 -108748,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1,0,0.087858416,22000 -108749,CCCCS(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.19967319,14256 -108752,CCOc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.72508657,895 -108753,OCc1c(Cl)nc2ccccn12,0,0.20330003,14026 -108767,N#CCOC(=O)c1c2c(nc3ccccc13)CCC2,0,0.48837072,3709 -108775,CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1,0,0.44267377,4592 -108777,O=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1Cl,0,0.11270684,20560 -108782,O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1,0,0.22872698,12416 -108812,CC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1,0,0.28531992,9484 -108822,CN(Cc1cccs1)C(=O)CSc1nc(N)cc(N)n1,0,0.14208946,18413 -108837,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1c(F)cccc1F,0,0.07589173,22522 -108840,Cc1cc(C)n2nc(SCCCC(=O)c3ccc(F)cc3)nc2n1,0,0.19950017,14266 -108849,CCCCN(C(=S)Nc1cccc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.120974414,20011 -108851,Cc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)o1,0,0.7337814,836 -108864,Fc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.36818805,6449 -108877,CC(C)[C@H](NC(=O)C1CCCC1)c1nc2ccccc2[nH]1,1,0.17959195,15709 -108880,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-],0,0.20664328,13819 -108886,N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2,0,0.28796896,9366 -108894,COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21,0,0.63178825,1781 -108898,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,0,0.3824591,6032 -108901,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O,0,0.37981108,6115 -108931,COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.17860056,15772 -108934,CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O,0,0.5716271,2478 -108945,COc1ccc(CCNC(=O)CC2SC(=Nc3cc(C)cc(C)c3)NC2=O)cc1OC,0,0.24637495,11395 -108947,CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)cc1,0,0.33812588,7402 -108962,CCc1nnc(NC(=O)c2ccc3nc(CC)c(CC)nc3c2)s1,0,0.39156944,5787 -108968,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1,0,0.47228602,4016 -108989,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1,0,0.10052698,21333 -108998,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1F,0,0.16663586,16632 -109016,CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.23021108,12326 -109027,COc1ccc(NC(=O)/C(N=Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)=C(\C)O)cc1,1,0.35456362,6863 -109036,COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1OC,0,0.35031933,6993 -109037,CC(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(F)cc1,0,0.07934814,22372 -109049,CSc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.51671535,3232 -109082,O=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1,0,0.22425145,12698 -109108,CCN(CC)C(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.1738701,16102 -109148,O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.43496388,4769 -109158,Cc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1,0,0.69545174,1145 -109197,COc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.103283755,21164 -109198,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1,0,0.18935269,14980 -109206,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(F)cc2)c1,0,0.42962775,4896 -109233,Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1C,0,0.2480404,11293 -109239,Cc1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,0,0.13501966,18961 -109246,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCOCC1,0,0.36812323,6452 -109271,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCCCC2)cc1,0,0.15427339,17532 -109309,CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.12700906,19570 -109328,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1,0,0.23314284,12122 -109348,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1,0,0.45906758,4260 -109373,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1C,0,0.19443318,14614 -109377,CCCCN(C(=O)CSc1nncn1-c1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10568518,21022 -109390,CN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1,0,0.13340013,19093 -109398,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2,0,0.14767449,18016 -109427,COCC(C)n1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C,0,0.090420134,21864 -109435,O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CC1,0,0.16065392,17094 -109436,CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.08443265,22166 -109438,COc1ccc(C)cc1NC(=O)Cn1cnnn1,0,0.17430973,16065 -109441,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc2ccccc2c1=O,0,0.12227272,19930 -109454,CN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21,0,0.109841265,20739 -109456,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.27076596,10168 -109489,CC(C)CCn1c(COc2ccccc2)n[nH]c1=S,0,0.24076857,11706 -109490,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1,0,0.18987387,14948 -109503,CCC(NC(=O)CCl)c1ccc(C)cc1,0,0.76589084,646 -109525,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)COc1ccccc1,0,0.044154707,23329 -109532,O=C(COc1ccc(-n2ccnc2)cc1)Nc1cccc(Cl)c1,0,0.36060902,6669 -109547,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CCCC1,0,0.09933146,21400 -109569,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.1479035,17992 -109600,O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14938614,17895 -109603,CC(Sc1nnnn1-c1ccc(O)cc1)c1nc2ccccc2c(=O)[nH]1,0,0.25667357,10857 -109609,CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.14336935,18326 -109616,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C2CCCC2)c1,0,0.21448733,13268 -109626,CC(=O)N(c1nc(CCl)cs1)c1cccc(C)c1C,0,0.58702135,2292 -109635,COc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1,0,0.37779573,6177 -109639,O=c1[nH]c2ccccc2[n+]([O-])c1-c1ccccc1,0,0.53986406,2908 -109640,COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.3794514,6123 -109642,COc1ccc(CCN=C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1OC,0,0.43198848,4841 -109651,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16523759,16746 -109674,COc1ccc(N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1,0,0.11452395,20448 -109675,Cc1ccsc1C(=O)OCC(=O)NCc1ccco1,0,0.11397154,20489 -109677,C[C@@H](C(=O)Nc1nc2ccccc2s1)N1C(=O)C2CC=CCC2C1=O,0,0.22119224,12879 -109689,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccccc1F,0,0.1875121,15111 -109691,C=CCN(C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.30087438,8843 -109711,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1,0,0.22851728,12430 -109714,COCCNC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.19228287,14764 -109728,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccccc2F)c1,0,0.03318811,23401 -109757,CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.089855984,21903 -109759,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.089489214,21923 -109760,N#Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1441544,18271 -109781,O=C(COC(=O)c1ccc2ccccc2c1O)NCC(F)(F)F,0,0.20680465,13806 -109791,O=C(CN1CCCCC1)NC(=O)NC1CCCC1,0,0.22687538,12514 -109796,CC(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.17159571,16270 -109808,CN(C)CC(C)(C)CNC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,0,0.40790176,5375 -109848,O=C(COc1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.14008917,18563 -109867,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5484137,2792 -109873,COc1cc(/C=N/NC(=O)c2nc3ccccn3c2C)cc(OC)c1O,0,0.7497992,740 -109876,O=[N+]([O-])c1cccc(N/N=C/c2cccc(O)c2O)c1,0,0.6253245,1847 -109899,CCc1cccc2c(-c3csc(=NC)n3C)c[nH]c12,0,0.6105797,2021 -109901,COc1ccc(O)c(/C=N/N=C2/C(=O)Nc3ccccc32)c1,0,0.7759633,582 -109943,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,0,0.64404744,1630 -109952,CC1(C)CC(=O)C(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=C(O)C1,0,0.12433139,19765 -109983,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.19295512,14719 -109997,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCC1CCCO1,0,0.046741456,23285 -110019,CN(C)C(=S)SCC(=O)NC(=O)NC(C)(C)C,0,0.1986878,14327 -110043,Cc1cccc(N2N=C(C(=O)Nc3nc(C)cs3)CCC2=O)c1,0,0.21106997,13504 -110044,Cc1csc(NC(=O)c2cncc(Br)c2)n1,0,0.25296023,11071 -110048,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,0,0.33606726,7470 -110049,CN(CC(=O)OCC(N)=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.09709982,21513 -110050,O=C(O)CC/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,0,0.24583748,11425 -110061,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CC2C)c1,0,0.3191864,8099 -110064,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.11753321,20250 -110082,COC(=O)/C(=C\c1ccc(O)cc1)c1nc2ccccc2[nH]1,1,0.689984,1197 -110083,O=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,0,0.227619,12473 -110085,COc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC,0,0.09348629,21708 -110110,COc1ccc(NC(=O)Cn2c(NCC(C)O)nc3ccccc32)cc1Cl,0,0.5041353,3437 -110111,CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1,1,0.21248248,13405 -110175,Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.1418712,18428 -110176,O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1,0,0.32051978,8040 -110183,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1,0,0.10797156,20870 -110203,COc1ccc(C(CNC(=O)c2ccccc2SC)N(C)C)cc1,0,0.2733331,10034 -110205,COc1ccc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc1OC,0,0.45510796,4334 -110245,Cc1ccc(C2=NN(C(=O)COc3ncnc4ccccc34)C(c3ccco3)C2)cc1,0,0.74727774,751 -110257,O/C(=C\c1ccc2ccccc2n1)c1ccc(O)cc1O,0,0.80668664,431 -110262,O=C(N/N=C/c1ccccc1OC(F)F)c1cc(-c2ccncc2)nc2ccccc12,1,0.88419133,130 -110266,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.08123126,22290 -110274,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.08782103,22002 -110275,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.20997158,13585 -110276,O=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1,0,0.19604698,14491 -110289,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.14331979,18330 -110301,CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1,0,0.24198171,11645 -110312,O=C(O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.31830645,8135 -110331,COc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1O,0,0.12556359,19666 -110332,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.12189502,19958 -110350,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.1313169,19250 -110363,COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)c(C(=O)O)c1OC,1,0.7052969,1058 -110378,Oc1ccccc1N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.37866428,6147 -110413,CC(C)N(C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C,0,0.16454233,16794 -110414,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.2501278,11202 -110416,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.055135496,23128 -110418,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.28890812,9330 -110443,O=C(CSc1nccc(=O)[nH]1)Nc1ccccc1Sc1ccccc1,0,0.19626409,14480 -110451,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1,0,0.28471774,9511 -110456,Cc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.13551822,18918 -110463,O=C(O)Cc1sc(Nc2ccc(F)cc2)nc1-c1cccs1,1,0.69171095,1181 -110480,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12,0,0.20735726,13769 -110485,CN(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.21740934,13098 -110494,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(F)cc1F,0,0.2507104,11173 -110501,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccncc1,0,0.054443717,23146 -110511,CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.16195442,16999 -110530,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-],0,0.5307098,3026 -110537,O=C(O)CC/C(=N\NC(=O)c1ccccc1)c1cccs1,0,0.20812409,13717 -110558,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1CCOC,0,0.12236528,19921 -110562,CCCCCN(C(=O)NC(=O)Nc1ccc(C)cc1C)S(C)(=O)=O,0,0.13512374,18952 -110570,CCCCC(CC)CNCC(O)c1ccccc1,0,0.2813143,9661 -110578,CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.2827042,9599 -110592,CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1,0,0.13939948,18615 -110593,CC(O)CNc1nc2ccccc2n1CC(=O)NCC(F)(F)F,0,0.16686422,16618 -110600,CCCCNC(=O)Nc1nc2ccc(CC)cc2s1,0,0.33790952,7409 -110615,COc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1,0,0.1482219,17966 -110644,CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.4153136,5197 -110651,CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(N)=O,0,0.09700684,21518 -110656,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OCC(=O)N1CCCC(C)C1,0,0.048140693,23266 -110657,O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1CCCCC1,0,0.16857111,16494 -110677,CCC(=O)c1ccc(OC(=O)c2cnccn2)cc1,0,0.24635117,11397 -110684,CCCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09885626,21424 -110694,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1,0,0.071367495,22707 -110702,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O,0,0.08891104,21951 -110704,COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C,0,0.28571948,9465 -110724,O=C(O)CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1,0,0.35966772,6693 -110737,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1,0,0.081278965,22286 -110782,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)c1,0,0.09301132,21728 -110783,Cc1ccc(NC(=S)NC2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.15219931,17675 -110787,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.23389207,12074 -110797,CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.06485461,22917 -110857,CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1,0,0.5084249,3383 -110869,CN1CCC(N(C)C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.14487696,18212 -110873,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.05610185,23116 -110888,CCC(C)NC(=O)COC(=O)c1ccc(Cl)cc1O,0,0.1143453,20463 -110961,CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O,0,0.30050004,8854 -110965,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C)n[nH]1,0,0.27030656,10187 -110976,Cc1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.17420407,16074 -111005,COc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1,0,0.1809562,15624 -111022,CN(Cc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.22498396,12640 -111054,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1c[nH]c2ccccc12,0,0.1664962,16646 -111060,CC(CCc1ccccc1)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.09532727,21603 -111061,COc1ccc(/C([O-])=C(/C(=S)Nc2ccc(C)c(C)c2)n2c[n+](C)c3ccccc32)cc1OC,0,0.6641848,1416 -111075,CC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1,0,0.12551568,19675 -111086,C=CCOc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1,0,0.6947731,1153 -111106,COc1cc2c(cc1OC)C(c1cccs1)N(C(=S)NC(C)C)CC2,0,0.40424353,5458 -111119,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.2797537,9725 -111133,COc1ccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1,0,0.27479714,9962 -111142,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccnc1[N+](=O)[O-],1,0.08554122,22113 -111182,COc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)cc1,0,0.124101765,19783 -111192,COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(N)(=O)=O,0,0.26811734,10269 -111216,Cc1ccccc1-n1nnnc1SCC(C)C,0,0.24648981,11387 -111240,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11429994,20469 -111244,O=S1(=O)N=C2CCCCCN2C(c2ccc(Br)cc2)N1,0,0.25710115,10831 -111287,COc1ccc(S(=O)(=O)NC(C(=O)NCCc2ccccn2)C(C)C)cc1,0,0.09075101,21845 -111291,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11552903,20386 -111297,O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.13079591,19292 -111308,Cc1cccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.24422966,11510 -111327,Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,0,0.41078138,5295 -111347,CC(NC(=S)Nc1ccc(OC(F)F)c(Cl)c1)C(C)(C)C,0,0.32463744,7885 -111348,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C(=O)O,0,0.1656455,16719 -111355,C/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.23208478,12201 -111356,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1,0,0.098344155,21454 -111377,O=C(N/N=C/c1ccccc1Br)C1CC1,0,0.31654292,8212 -111391,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,0,0.1209099,20018 -111424,O=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccccn1,0,0.12544218,19684 -111439,CC(=O)Nc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13332918,19099 -111440,Cc1ccccc1-c1nnn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)n1,0,0.12996946,19362 -111470,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1,0,0.17739445,15855 -111475,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.19133896,14841 -111484,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc(F)cc2)n1-c1ccc(F)cc1,0,0.121071175,20004 -111503,CC12CC(NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)c1ccccc1O2,0,0.38973975,5847 -111513,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1,0,0.41900948,5118 -111531,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.31693572,8191 -111579,CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1,0,0.53528774,2973 -111630,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.17143905,16288 -111658,CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1,0,0.114243306,20473 -111688,CCCCN(CC)CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.11921806,20144 -111695,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.2244575,12682 -111725,COc1ccc(OC)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.42521715,4990 -111743,COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1,0,0.3315872,7633 -111746,CN(C)S(=O)(=O)c1ccc(C(=O)OCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.20187308,14109 -111755,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(OC)cc2OC)C3C1=O,0,0.1159854,20353 -111763,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1,0,0.3746425,6253 -111779,CCN1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)CC1,0,0.14808467,17974 -111798,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.12474277,19735 -111847,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.13208827,19190 -111863,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1,0,0.10211791,21231 -111872,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.23622908,11931 -111874,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1,0,0.3464502,7121 -111927,COc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.51885164,3191 -111929,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.17256568,16198 -111966,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.22279127,12772 -111990,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2CO)CC1,0,0.15146755,17729 -112029,CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.095068544,21617 -112043,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.15661803,17362 -112047,COc1cccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.42109025,5075 -112069,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2,0,0.25587845,10900 -112078,COc1ccc(N2C(=O)CCC(C(=O)Nc3cccc(C)n3)C2c2ccc(OC)c(OC)c2)cc1,0,0.16117868,17056 -112107,COc1ccc(OC)c(CCNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c1,0,0.060414843,23028 -112113,Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1,0,0.20816708,13713 -112114,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.062383395,22982 -112135,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1,0,0.2543936,10977 -112172,CSc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.25475895,10952 -112190,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1,0,0.14727293,18052 -112191,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nncs2)cc1OC,0,0.3903571,5827 -112212,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1F,0,0.26808488,10272 -112286,Cc1c(Cl)cccc1NC(=O)CNCc1ccccc1F,0,0.29629177,9026 -112296,COc1ccc(C)cc1NC(=O)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)C(C)C,0,0.20549124,13880 -112304,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1,0,0.4748979,3975 -112322,COc1cc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc(OC)c1OC,0,0.6316362,1783 -112324,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1,0,0.20257804,14068 -112349,O=C(COC(=O)c1cccc(F)c1)Nc1cccnc1Cl,0,0.15063429,17784 -112378,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)cc1,0,0.14384058,18294 -112393,CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)s1,0,0.24390897,11528 -112395,O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.31265634,8365 -112418,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)sc1C,0,0.42071137,5083 -112424,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1,0,0.272313,10092 -112429,Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c1C,0,0.2533094,11049 -112445,O=C(Cc1ccccc1F)NCC(c1ccco1)N1CCCCC1,0,0.21661513,13139 -112458,Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1C,0,0.13893025,18652 -112459,CN(C)S(=O)(=O)c1ccc(=S)[nH]c1,0,0.14340724,18321 -112466,CC(OC(=O)/C=C/c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20144507,14138 -112476,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N)ccc1OC(F)F,0,0.49090895,3663 -112485,COc1cccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)c1,0,0.2539525,11010 -112487,COC(=O)c1cc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1,0,0.25827423,10758 -112494,O=C(O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)OCC(F)(F)C(F)F)c1,0,0.10941355,20779 -112497,COc1cc2c(cc1OC)C(C(=O)N1CCCC1)C(c1ccccc1F)N(C)C2=O,0,0.24010858,11737 -112515,CCn1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccc(C)nc21,0,0.14603978,18133 -112537,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC(C)C)ccc2N2CCOCC2)cc1,0,0.16541153,16733 -112553,O=C1CCCC(O)=C1N=Nc1cccc(C(=O)O)c1,0,0.14856899,17948 -112581,CC(Sc1nncs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.15269482,17635 -112591,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3cc(Cl)ccc3nc12,1,0.8721269,159 -112645,COC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.16788459,16540 -112683,Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1,0,0.25676066,10850 -112697,CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2OCC)c1=O,0,0.13148159,19239 -112711,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)o1,0,0.40301365,5502 -112718,CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2O1,0,0.09706605,21515 -112726,Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCCO)n1,0,0.6911047,1191 -112749,CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1,0,0.41362587,5232 -112774,COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1,0,0.34657854,7114 -112785,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21,0,0.29613373,9035 -112796,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1,0,0.48029324,3869 -112810,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)oc2cc(C)c(C)cc12,0,0.58268136,2336 -112853,CN(C)CCCNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2779051,9811 -112855,COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C,0,0.27237427,10088 -112870,CCCCC1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O,0,0.05954909,23046 -112872,O=C(COc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.067135304,22844 -112893,CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.074480474,22588 -112895,CC1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)CC(C)O1,0,0.2711137,10150 -112925,O=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1,0,0.19334415,14692 -113026,Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3082976,8543 -113031,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.087466985,22019 -113118,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.10273135,21194 -113198,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(OC)n1,0,0.29769722,8963 -113211,CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)nc1C,0,0.39176944,5782 -113213,CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1CCS(=O)(=O)C1,0,0.0805736,22314 -113231,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1,0,0.57233804,2470 -113234,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c2C)cc1,0,0.12922733,19427 -113243,NC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.22495419,12643 -113246,CCN(C(=O)CN1CCN(c2ccccc2OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13312007,19113 -113318,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1ccco1)C(C)C,0,0.13773942,18733 -113345,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl,0,0.37320513,6288 -113361,O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.22726569,12490 -113364,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1,0,0.26377615,10479 -113377,Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1,0,0.03984953,23363 -113437,O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.15465699,17510 -113448,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.07271671,22657 -113478,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1,0,0.392978,5756 -113501,Cc1cc(C)n2nc(C(=O)OCC(=O)c3c[nH]c4ccccc34)nc2n1,0,0.21857809,13024 -113513,O=S(=O)(c1ccc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c2c1)N1CCOCC1,1,0.40297616,5503 -113541,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,0,0.23698898,11896 -113544,CCOc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.58731496,2289 -113569,Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2Cc1ccccc1Cl,0,0.53608936,2964 -113579,Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.35772762,6761 -113611,CSCC[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O,0,0.76951426,615 -113641,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2cccc(Br)c2)no1,0,0.3755796,6228 -113679,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(OC)c1OC)C(C#N)=C(N)O2,0,0.39774486,5642 -113714,CN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.13214643,19184 -113723,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCC#N,0,0.0838018,22182 -113724,O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O,0,0.48362002,3801 -113747,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1,1,0.6981113,1117 -113749,Cc1ccnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1,0,0.8436296,268 -113750,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1,0,0.4232636,5024 -113802,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1,0,0.19058236,14896 -113826,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl,0,0.4885152,3706 -113837,COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.66813225,1378 -113844,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.37976894,6116 -113851,COc1ccccc1CN1C(=O)[C@@H]2C(CC(N)=O)NC3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O,0,0.30363145,8725 -113869,O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.27477646,9966 -113873,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(Br)cc4)cs3)C2=N)cc1,0,0.8089928,421 -113874,COC(=O)c1nc(NC(=O)c2ccccc2Br)n[nH]1,0,0.19722705,14413 -113881,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.10011457,21360 -113896,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1,0,0.1503651,17814 -113907,CCN(CC)CCNc1nc(-c2cccs2)c(CC(=O)O)s1,0,0.26043367,10652 -113940,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1,0,0.18965323,14965 -113973,Cc1nc(NC(=O)CSc2nnc(N)s2)c(Cl)cc1Cl,0,0.3170245,8187 -113980,CN(C)S(=O)(=O)c1cc(NC(=O)Cn2ccsc2=N)ccc1Cl,0,0.17363767,16115 -113984,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.120419055,20050 -113985,Cc1ccc(C(=O)O)cc1N=Nc1c(O)[nH]c(=O)[nH]c1=O,0,0.22270456,12777 -114001,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.20584288,13864 -114005,COc1ccc(CCN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1OC,0,0.06914375,22780 -114006,O=[N+]([O-])c1ccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1,0,0.32904315,7721 -114012,COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.23226634,12186 -114016,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.124139406,19780 -114021,CCC(=NCCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13979961,18587 -114029,CC(C)CN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.075279884,22548 -114046,N#Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.3437398,7208 -114051,O=C(N/N=C/c1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.5223446,3130 -114057,O=C(O)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1,0,0.31280357,8358 -114063,O=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12,0,0.23610687,11943 -114076,COc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCO)cc(OC)c1OC,0,0.41091117,5291 -114087,CCOC(=O)c1c(NC(=O)CNC2CCCc3ccccc32)sc(C(N)=O)c1C,1,0.5092324,3363 -114090,O=[N+]([O-])c1cccc(CSc2ncnc3ccccc23)c1,0,0.47375548,3992 -114102,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,0,0.43774295,4710 -114135,COc1cc(OC)c2c(c1O)OC(c1ccccc1)CC2=O,0,0.5751751,2431 -114139,CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,0,0.45198137,4398 -114152,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.5755294,2425 -114174,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.55749756,2664 -114199,C#Cc1ccc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.54142743,2889 -114211,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.3550123,6849 -114233,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.2890759,9327 -114244,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.47225177,4018 -114248,CN1CCN(C(=O)C2=C[C@@H](c3coc4ccccc4c3=O)C[C@@H](OCCCCO)O2)CC1,0,0.20488009,13923 -114253,O=C(NC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4851143,3778 -114268,O=C(NC1CC1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.2789602,9767 -114275,CC(C)(C)[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCCCCO)C1,0,0.32978868,7700 -114310,C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.29064414,9260 -114314,NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.45220125,4395 -114316,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.5466424,2818 -114322,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.27134427,10139 -114330,CCCC[C@@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2,1,0.29880095,8915 -114346,COc1cc(CCCN2C(=S)NC[C@@H]2CCCCN)cc(OC)c1OC,0,0.28590724,9454 -114350,CCCC[C@@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.21642639,13151 -114366,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.29913414,8902 -114391,CC1(C)C2CC=C(/C=N/NC(=O)C(N)=O)C1C2,0,0.25976038,10692 -114415,COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.42734456,4945 -114432,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCOCC2)cc1,0,0.53353715,2992 -114433,CCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N,0,0.08616018,22085 -114434,O=C(COc1ncnc2sccc12)NC1CCS(=O)(=O)C1,0,0.10549467,21035 -114455,O=C(CC1Sc2ccccc2NC1=O)NCc1ccccc1,0,0.21054788,13547 -114510,CN(C)CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,1,0.48835155,3711 -114539,Nc1ccc(S(=O)(=O)[O-])cn1,0,0.20152543,14134 -114549,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1,0,0.47013283,4068 -114554,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12,0,0.1842781,15370 -114558,Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-],0,0.14979918,17859 -114562,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(N)=O,0,0.09874496,21434 -114571,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nncs2)c1,0,0.20330192,14025 -114576,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cccs1,0,0.06668999,22861 -114583,CC(C)c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.2737561,10012 -114589,Cc1cc(=O)oc2cc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12,0,0.3721362,6319 -114609,Cc1cccc(N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)c1C,0,0.18260537,15497 -114642,CS(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1,0,0.14511321,18196 -114659,COc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.81138504,411 -114660,Cc1cc(Cl)ccc1OCC(=O)N/N=C/C(O)C(O)C(O)C(C)O,0,0.23724174,11874 -114662,COc1ccc(/C(C)=N/N=C(N)N)c(OC)c1,0,0.15951464,17167 -114663,CC(=O)c1ccc(NC(=S)N(CCCN(C)C)Cc2ccccc2)cc1,0,0.24617366,11410 -114678,CNC(=O)NC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.16499938,16768 -114679,Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1,0,0.08695848,22051 -114715,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(N)=O)cc1,0,0.06419482,22936 -114746,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,0,0.724005,903 -114754,CC1CCC2(CC1)NC(=O)N(CC(=O)c1cn(CCC#N)c3ccccc13)C2=O,0,0.19335449,14691 -114761,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1,0,0.5391543,2917 -114764,CC(=O)NC(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1ccccc1,0,0.49895886,3523 -114775,Cn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.4281484,4926 -114789,CNC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1,0,0.11401597,20486 -114804,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2N)no1,0,0.16540143,16734 -114808,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(C)c1ccccc1,0,0.13367571,19070 -114841,COc1cccc(NC(=O)CN(C)CC(=O)NC(C)c2ccccc2)c1,0,0.15541676,17454 -114886,O=C(CCCC(=O)N/N=C/c1ccccc1C(=O)O)N/N=C/c1ccccc1C(=O)O,0,0.41977605,5109 -114892,O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.65391076,1525 -114896,COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.574533,2444 -114903,N=c1sccn1CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.18635705,15211 -114915,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.14393614,18290 -114932,O=C([O-])Cn1c(COc2ccc(Cl)cc2)nc2ccccc21,0,0.47015095,4067 -114936,O=C1CN(C(=O)CNCc2ccccc2Cl)c2ccccc2N1,0,0.3120443,8387 -114942,NC(=O)C1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.27634895,9880 -114949,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.45850322,4272 -114953,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2Cl)cc1,0,0.2781188,9803 -114954,O=C(O)c1ccccc1/C=N/NC(=S)NCc1ccccc1,0,0.22664195,12532 -114959,CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21,0,0.5604263,2623 -114967,O=C(O)CNS(=O)(=O)Cc1ccccc1,0,0.14009415,18561 -114969,CCSc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.17022811,16374 -114971,COc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.7857347,537 -114986,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.09570102,21583 -115000,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.2520411,11115 -115002,Cc1ccc(C(=O)NC(C(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1,0,0.06591341,22881 -115006,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C(N)=O)cc1,0,0.14782289,18004 -115012,Nc1nc2ncc(C(=O)c3cc(F)ccc3O)cc2s1,0,0.62028235,1908 -115049,NC1=NC(=Nc2cccc(S(N)(=O)=O)c2)c2ccccc21,0,0.38209626,6038 -115113,O=c1cc(COc2ccc(Cl)c(Cl)c2)nc2sccn12,0,0.44849792,4476 -115132,N#Cc1ccsc1NC(=O)CN1CCOCC1,0,0.17529033,16001 -115146,CC1(C)NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O,0,0.08157852,22270 -115156,O=c1[nH]c2ccc(NC(=S)Nc3ccc(F)cc3)cc2[nH]1,0,0.3131934,8341 -115167,O=C(CSc1nccc(=O)[nH]1)NCc1ccco1,0,0.10545218,21040 -115176,CCOC(=O)c1cnc(-n2nc(C)cc2C)[nH]c1=O,0,0.17341875,16135 -115194,O=C(/C=C/c1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.357005,6779 -115204,CCOc1ccc(/C=N/n2nnnc2N)cc1O,0,0.25766024,10796 -115221,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccncc1,0,0.12307063,19860 -115227,CCCC(C(=O)O)n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.67865545,1286 -115263,COc1ccc(-c2coc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.52285135,3123 -115276,COC(=O)C(C(=O)OC)C(c1ccccc1)C(C(=O)c1ccccc1)[N+](=O)[O-],0,0.18263283,15494 -115289,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.21203403,13440 -115291,CC(=O)N(NC(N)=O)C(C)CC(=O)C1C(C)C=CCC1(C)C,0,0.14370032,18303 -115298,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccco1,0,0.11219035,20588 -115316,COc1ccccc1NC(=O)C(=O)/C=C(\O)c1ccccc1,0,0.39083022,5813 -115343,CCCCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.24180062,11654 -115364,CC(C)CCN(CCC(C)C)CC(O)Cn1c2ccccc2c(=O)c2ccccc21,1,0.6095668,2033 -115368,Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.12632523,19612 -115396,COc1ccc(CN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1,0,0.63610667,1730 -115398,O=S(=O)(c1ccccc1)C1C2CCCC1C2Cl,0,0.31651822,8214 -115424,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1,0,0.16415966,16823 -115438,CCc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1,0,0.52129084,3153 -115450,Cc1cccc2cc(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)C)c(=O)[nH]c12,0,0.27012515,10195 -115461,CCOC(=O)c1sc(NC(=O)c2ccccc2C(=O)O)c(C(=O)OCC)c1C,0,0.27079883,10167 -115474,Cc1ccc(O)c(CO)n1,0,0.14840789,17960 -115489,COc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O,0,0.8115792,410 -115531,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)cc1,0,0.64973885,1571 -115539,CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1,0,0.80930054,420 -115586,CCCCOC(=O)c1ccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)cc1,0,0.19156763,14822 -115594,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.18254456,15503 -115607,Nc1cccc(Oc2c(F)c(F)c(Oc3cccc(N)c3)c(F)c2F)c1,0,0.8550682,226 -115610,Cc1cc(C)n2nc(C(=O)N/N=C/c3cn(C)nc3C)nc2n1,0,0.2860948,9448 -115617,Cn1cc([N+](=O)[O-])c(C(=O)n2cccn2)n1,0,0.19225308,14766 -115619,COc1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC,0,0.3933927,5745 -115623,NNC(=O)c1cncc(Br)c1,0,0.29082423,9249 -115626,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCC1CCCO1,0,0.088676855,21960 -115656,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(F)cc1,0,0.12933855,19418 -115663,Fc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.38615435,5926 -115672,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCC2CCCO2)c1OC,0,0.07826863,22420 -115704,COc1ccccc1C1CC(c2ccccc2)=NN1S(=O)(=O)c1ccccc1,0,0.608542,2040 -115726,COc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1,0,0.44185972,4614 -115730,O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,0,0.39128911,5797 -115747,CC(C)Cn1cnc2c(c1=N)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)O2,0,0.40221256,5523 -115748,Cc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.55725604,2670 -115781,CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.07758392,22446 -115794,Cc1cc(C)nc(Nc2nc3ccccc3o2)n1,0,0.44974068,4448 -115805,Cn1c(CCN2CCOCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.33234763,7609 -115816,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2,0,0.14719434,18057 -115819,Cc1c(O)ccc2c(CN(C)Cc3ccccc3)cc(=O)oc12,0,0.6368138,1720 -115821,CC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.08669482,22065 -115824,COc1ccc(/C=N/n2cncn2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.40121463,5553 -115827,CC(C)OP(=O)(OC(C)C)C(Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,0,0.33671647,7446 -115833,Cc1ccc2c(c1)C(=O)CC(O)(C(F)(F)F)O2,0,0.32028,8054 -115837,Cc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2,0,0.25595495,10896 -115840,COc1ccc(-n2c(SCC[NH+](C)C)nc3ccccc3c2=O)cc1,0,0.43311894,4810 -115854,CCN(CC)CC(C)C(C)OC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3817406,6051 -115867,COc1ccc(C2C(C)C3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N)cc1,0,0.49079677,3666 -115895,Cc1cc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1,0,0.45723835,4290 -115901,CCOc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.47840938,3909 -115904,O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O,0,0.5120881,3312 -115927,COc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.20932445,13625 -115934,CC(SC(=S)N1CCCCC1)C(=O)c1cc(Br)ccc1O,0,0.17018993,16377 -115942,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)c(OC)c1,0,0.090466544,21860 -115951,CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCCC32)C1=O,0,0.2532377,11050 -115964,Cc1ccccc1-c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1,1,0.78319126,550 -115969,CC(=O)Nc1ccc2nsnc2c1,0,0.15618075,17400 -115985,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1,0,0.62900454,1809 -116005,CCOP(=O)(Cc1ccc(C#N)o1)OCC,0,0.26267347,10538 -116015,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1,0,0.23040052,12310 -116035,CCCC1CC(C#N)N(N(C)C)C1=C(C#N)C#N,0,0.25888252,10730 -116044,CN1C(=O)C(CCC(N)=O)NC1=S,0,0.11288498,20547 -116046,CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2,0,0.8336132,311 -116068,CC(C)C(=O)NN(C(=O)C(C)C)c1nc2ccccc2s1,0,0.12269362,19890 -116075,CN1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1,0,0.3446468,7171 -116104,CC(C)Oc1ccc(CCC(=O)NNC(=S)NCc2ccccc2)cc1,0,0.3730287,6293 -116120,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.12078927,20023 -116146,O=C(NCCc1cccs1)C1CC(c2cccc(F)c2)=NO1,0,0.44020444,4654 -116152,C=CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.3340564,7544 -116200,C=CCN(CC=C)C(=O)C[n+]1ccc(C(N)=O)cc1,0,0.12524654,19701 -116205,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.09724603,21506 -116222,C=CCN1C(=O)C(Cc2ccccc2Cl)SC1=Nc1ccc(C(=O)O)cc1,0,0.46250743,4192 -116241,CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)c(O)c1,1,0.7979411,469 -116255,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.08773205,22006 -116265,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1,0,0.6338968,1750 -116272,CCOC(=O)Cc1csc(CC(N)=O)[nH+]1,0,0.1388419,18660 -116284,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.10066165,21323 -116300,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cccc(F)c2)=NO1,0,0.6454264,1611 -116320,Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.16715612,16598 -116325,O=C(Cn1nc(CNc2ccc(Br)cc2)[n+]2c1CCCCC2)c1ccc([N+](=O)[O-])cc1,0,0.4037364,5480 -116337,O=C(COc1ccc(Br)cc1)N1CCc2ccccc21,0,0.35427904,6872 -116346,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2scc(-c3ccccc3)n12,1,0.88335353,132 -116365,Clc1ccc(-n2cc(-c3ccc(Br)cc3)[n+]3c2CCCCC3)cc1,0,0.77332026,594 -116375,CC(C)[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.06488591,22916 -116387,COCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C,0,0.48642042,3750 -116431,COc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1OC,0,0.60545737,2078 -116437,COC(=O)C(O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F,0,0.19301672,14715 -116444,COc1ccc(CNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,1,0.7959955,490 -116450,CNC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.11369409,20504 -116452,CCOC(=O)C(O)(c1ccc(NC(=O)NC)cc1)C(F)(F)F,0,0.23826028,11829 -116456,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.26957065,10229 -116459,COCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,1,0.89542735,105 -116464,Cc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)no1,0,0.13384674,19057 -116480,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.051885683,23200 -116481,O=C(O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.14556137,18155 -116487,COc1ccc2c(c1)c(CC[NH3+])c(C)n2Cc1ccccc1,0,0.6670047,1391 -116488,CC1CN=C(N(C(=O)Nc2ccccc2)C(C)c2ccccc2)S1,0,0.22463731,12671 -116498,COc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1,0,0.24852337,11271 -116505,Cc1nc(CC(=O)c2ccc(O)c(C)c2O)cs1,0,0.33994207,7338 -116536,FC(F)Oc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1,0,0.655124,1512 -116538,CCCCn1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.1192375,20141 -116562,FC(F)Oc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCCCC3)cc1,0,0.75940514,680 -116567,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(N)=O,0,0.14465868,18239 -116590,COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@H]2C(N)=O)cc1,0,0.27566856,9907 -116591,Cc1ccc(CCNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,0,0.57471377,2436 -116601,Fc1cnc(Cl)nc1N1CCN(c2ccccc2)CC1,0,0.2431952,11581 -116612,Cc1cc(C)cc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1,1,0.36865202,6432 -116620,C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(Cl)s1,0,0.26389384,10473 -116621,COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.28503722,9501 -116622,CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NN)cc1,0,0.2656763,10382 -116625,COc1cc(OC)c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]c2c1,0,0.7552588,708 -116627,CC(C)=NNC1=NC(C)(C)Cc2ccccc21,0,0.2324026,12179 -116632,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4OC)CC3)cc21,0,0.23010595,12335 -116640,CC(=O)c1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.17889345,15751 -116644,Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccco1)nn3CC(C)C,0,0.81913465,376 -116662,CCC1C2Cn3c(nc4ccccc43)C1N(C)O2,0,0.19893809,14311 -116698,CC(Nc1ccc(Cl)cc1)C(=O)NN,0,0.29310203,9166 -116701,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1Cl,0,0.32866997,7729 -116709,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.08572425,22103 -116715,Cc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1,1,0.43699262,4729 -116721,CCN(CC)CCCN=C(N)N,0,0.23393454,12071 -116724,O=[N+]([O-])c1cccc(P(=O)(O)c2cccc([N+](=O)[O-])c2)c1,0,0.3675174,6470 -116734,CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1,0,0.8284005,334 -116736,Cc1c(C)n(O)c2ccc3nonc3c12,1,0.46423224,4168 -116737,CCCOc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1,0,0.22184418,12840 -116739,CN(C)/C=N/n1cnc2ccccc2c1=O,0,0.19574398,14516 -116748,COc1cnn(-c2ccccc2)c(=O)c1OC,0,0.21593061,13187 -116759,O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1,0,0.63921046,1688 -116761,CCOCCN(C(=O)c1ccccc1Cl)c1cccc(C)c1C,0,0.45510757,4335 -116779,CC(C)C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12,1,0.2480315,11295 -116808,CN(C)CC1Oc2ccccc2OC1(O)c1ccccc1,1,0.27537152,9929 -116842,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)O,0,0.16934876,16434 -116859,Cc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccccc2Cl)c1,0,0.21020894,13573 -116862,CCC(CC)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(OC)c(OC)c1,0,0.103402674,21154 -116873,CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C,0,0.21605307,13180 -116875,CC1(C)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3,0,0.2006739,14181 -116884,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1C,0,0.22079058,12902 -116907,COc1ccc(OC)c(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)c1,0,0.59910244,2161 -116910,OCCN1CNC(=S)NC1,0,0.16579236,16700 -116953,Nc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.09609706,21564 -116992,C/C(=N/NC(=O)CNC(=O)c1ccncc1)c1ccc(Cl)cc1,0,0.1256467,19658 -116994,CCP(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.3420405,7271 -116995,CCC(=Nc1ccccc1)C1=C(O)CCCC1=O,0,0.25578776,10903 -117022,CC1C(=O)NC(=O)C1c1ccccc1,0,0.20217675,14088 -117040,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.27616376,9886 -117055,CSc1nc2c(cc1C#N)CCC2,0,0.37906882,6133 -117057,O=C(Nc1ccccc1)Oc1cccc(Br)c1,0,0.32222357,7977 -117080,CCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.32024997,8056 -117087,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.12771603,19520 -117088,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.19997084,14228 -117091,O=C(O)c1ccc(N=Nc2c(O)[nH]c3cc(Cl)ccc23)cc1,0,0.522763,3124 -117093,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1OC,0,0.16831683,16511 -117112,CCCNc1nc(-c2cc(-c3ccc(Cl)cc3)on2)cc(C(C)C)n1,0,0.7184096,956 -117165,CCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCC)C2=O)SC1=S,0,0.10400378,21122 -117173,S=C(CN1CCCC1=S)NCCc1ccccc1,0,0.21133104,13492 -117190,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1,0,0.6756679,1311 -117193,O=C(O)/C=C/C(=O)N(CC1CCCO1)C1CC(=O)N(c2c(Cl)cccc2Cl)C1=O,0,0.24109241,11685 -117205,C=CCn1c(O)c(C(CC)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.13296208,19128 -117210,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.17918953,15729 -117219,COc1cc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2cc1OC,0,0.29506028,9079 -117235,CCC(C(=O)c1ccccc1)P(=O)(NN)c1ccccc1,0,0.3243351,7898 -117260,CC(=O)Nc1sc(N/N=C\c2ccc(O)cc2)nc1-c1cccs1,0,0.8372577,295 -117261,O=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccnc1,0,0.20949046,13613 -117262,Nc1cccc(/C=C/C(=O)O)c1,0,0.19757603,14388 -117270,O=C1NCCCC1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.3196957,8082 -117273,COc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O,0,0.3803586,6098 -117299,COc1cccc(/C=N/NC(=O)CNC(=O)CCc2ccccc2)c1O,0,0.2975375,8973 -117308,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.27575472,9896 -117339,CSc1n[nH]c(=S)n1N,0,0.16742717,16579 -117347,Cc1ccc2[nH]c(O)c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2c1,0,0.5163841,3239 -117352,CCCCC(C(=O)O)C(C)CC(=O)Nc1nccs1,0,0.14774062,18010 -117354,O=C(O)CCC(NC(=S)Nc1ccccc1)C(=O)O,0,0.12569474,19651 -117358,C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O,0,0.12373295,19816 -117365,Cc1ccccc1C(=O)NNC(=O)/C=C\C(=O)O,0,0.18262751,15495 -117366,CCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21,0,0.19191194,14799 -117367,COc1ccc2[nH]c(O)c(N=NC(=O)Cc3cccs3)c2c1,0,0.36614323,6514 -117381,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1,0,0.77404,591 -117393,C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.42581317,4977 -117399,CCCCCCCCCCCCS(=O)(=O)CCC(=O)O,0,0.15707144,17330 -117404,O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccc(F)cc1,0,0.42050445,5089 -117409,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.07566076,22531 -117410,Cc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1,1,0.36403015,6578 -117425,CCCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCCC,0,0.09781567,21481 -117429,C=CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.10011848,21359 -117452,CC(C)c1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NC2CCCC2)n1,0,0.52746314,3067 -117458,CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCC,0,0.11050016,20695 -117465,Oc1ccccc1-c1nc2ccccc2nc1-c1ccccc1,0,0.7225649,921 -117469,COC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O,0,0.5799815,2371 -117473,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1,0,0.5193073,3184 -117488,CC(=Nc1ccc(Br)cc1)c1sc2ccccc2c1O,0,0.7753993,585 -117490,CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc2c1CCC2,0,0.47163576,4033 -117518,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCC(C)C)cc1,0,0.06582983,22885 -117558,CC(Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)O,0,0.34092975,7310 -117566,NC(=S)NNC(=O)COc1ccccc1O,0,0.18571599,15265 -117604,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(F)cc1,0,0.2662687,10360 -117609,COc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1,0,0.40419757,5460 -117616,COc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c(O)c1,1,0.8269525,343 -117655,CCN(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.27188832,10112 -117669,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1,0,0.31184945,8396 -117675,CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15735382,17315 -117681,N#C/C(=C(/O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)c1nc2ccccc2[nH]1,1,0.7459484,763 -117682,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccccc1C(=O)O,0,0.41094995,5289 -117686,Nc1ccc(S(N)(=O)=O)cc1N,0,0.23429719,12045 -117699,CC(=O)N1N=C(c2ccco2)CC1c1cc2cc(C)ccc2nc1Cl,0,0.7029522,1077 -117720,COc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1,0,0.35612667,6809 -117743,Cc1nc(Nc2cccc(O)c2)c2c3c(sc2n1)CCC3,0,0.79545313,494 -117744,Cc1ccc(C(=O)O)cc1Nc1ncnc2sc3c(c12)CCC3,0,0.57717633,2407 -117755,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13683489,18815 -117756,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)no1,0,0.25863472,10741 -117771,O=C1C(=O)N(c2ccc(O)cc2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.31192827,8392 -117788,CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.15685391,17349 -117845,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1,0,0.53214085,3013 -117848,Cc1cc(C)n(-c2nnc3c4ccccc4n(C)c3n2)n1,0,0.42533663,4988 -117876,COc1ccc(-c2csc(NC3OC(=O)c4ccccc43)n2)cc1,1,0.7479448,749 -117900,CC#CC[N+](C)(C)CCCCCCCC,0,0.56880766,2505 -117901,COc1ccc(Cn2cc([N+](=O)[O-])nc2C)cc1[N+](=O)[O-],0,0.30979183,8483 -117944,CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)C(C)C,0,0.1149422,20424 -117986,COc1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.22518279,12621 -117994,Cc1ccc(NCC(=O)N/N=C/c2cccn2C)cc1,0,0.23050237,12305 -117997,NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1,0,0.7821617,556 -118003,CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21,0,0.7660511,645 -118005,COc1cc(SC)ccc1C(=O)N(Cc1ccccc1)c1ccccn1,0,0.34510875,7161 -118006,Cn1c(=O)c2c(nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2C)n(C)c1=O,0,0.2816343,9636 -118010,CCC1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.20803304,13729 -118018,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.82610095,346 -118024,CC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.16333862,16884 -118025,N#C/C(=C\c1ccccc1)C(=O)Nc1cccnc1,0,0.4979108,3543 -118030,O=C(Cc1cccs1)N/N=C/c1ccccc1,0,0.25894782,10725 -118045,Cc1ccc(/C=N/NC(=O)c2cccnc2)s1,0,0.32930702,7714 -118050,CC(C)C(=O)Nc1nnc(-c2ccco2)s1,0,0.13729334,18773 -118064,N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1,1,0.38698202,5906 -118068,Cc1occc1C(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.41850048,5130 -118078,Nc1nnn(CC(=O)N/N=C/C=C/c2ccccc2)n1,0,0.17493504,16024 -118081,c1ccc2c(c1)CCNC2c1ccncc1,0,0.2572451,10822 -118097,CC1(C)CC(=O)C/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)C1,0,0.12552038,19673 -118109,Cc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)cc1,0,0.3041401,8712 -118127,CC1(NC(=S)Nc2ccccc2)CCS(=O)(=O)C1,0,0.12698558,19573 -118135,CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.30615357,8631 -118136,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)C)cc2)cnn1-c1ccccc1,0,0.14548013,18167 -118137,CCCCN(C(=O)Oc1ccccc1)C1CCS(=O)(=O)C1,0,0.106892586,20947 -118138,NNC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.21850519,13030 -118167,COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1,0,0.34257954,7250 -118172,O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCCC2)o1,0,0.38221842,6037 -118187,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)N(C)C)cc3)c2c1,0,0.77118343,606 -118195,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13626876,18862 -118198,S=C1NCN(CCc2ccccc2)CN1,0,0.16350499,16871 -118203,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1,1,0.6745663,1320 -118213,Brc1c(-c2ccccc2)nc2n1Cc1ccccc1-2,0,0.6877146,1213 -118226,Cc1c(/C=N/NC(=O)c2ccc(Br)o2)cnn1C,0,0.27160582,10126 -118247,CSCC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O,0,0.16457185,16792 -118249,O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1,0,0.31966448,8085 -118272,Clc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1,0,0.1866468,15183 -118276,CCN(CC)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.36108485,6655 -118290,COc1ccccc1-c1c(-c2ccc(O)cc2O)n[nH]c1C(F)(F)F,0,0.82739455,340 -118304,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)cc1,0,0.66644675,1399 -118321,CC1(CCl)CN1S(=O)(=O)c1ccccc1,0,0.34454924,7175 -118323,COC(=O)c1oc2c(c1C)C(=O)CCC2,0,0.23612806,11941 -118329,O=C1N=C(N2CCOCC2)S/C1=C\c1ccncc1,0,0.25226825,11106 -118379,O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.4109216,5290 -118383,CC(=O)Nc1sc(N/N=C/c2ccc(C)cc2)nc1-c1ccc(C)cc1,0,0.8075901,426 -118391,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.22125898,12875 -118400,CC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.4404363,4651 -118402,CCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12,0,0.57780856,2399 -118407,C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2,0,0.22079737,12900 -118408,COc1cc2c(cc1OC)C(CCc1ccccc1)=NCC2,0,0.58092237,2357 -118409,Cc1ccc(/C=C2\C(=O)NC(=O)N(CC3CCCO3)C2=O)s1,0,0.49486914,3588 -118410,O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C/c1cccs1,0,0.3260658,7839 -118411,CCCCC(=O)N/N=C/c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.28048173,9694 -118430,CCCN1CN(c2ccccc2)C(=S)N(c2ccccc2)C1,0,0.44711247,4512 -118448,CCN(CC)CC(O)Cn1c(-c2ccccc2Cl)nc2ccccc21,0,0.45357695,4363 -118457,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1,1,0.673597,1327 -118469,CCCCn1c(O)c(C(C)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.23482017,12013 -118481,O=C(C1CCCN(Cc2ccccc2F)C1)N1CCc2ccccc2C1,0,0.19059813,14895 -118491,CCOc1ccc(NN=C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1,0,0.23132868,12239 -118502,CCOc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1,0,0.20205913,14097 -118511,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.17756326,15846 -118520,O=C(Nc1ccc(F)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.41601995,5181 -118523,COc1cc(C=O)ccc1Oc1nnnn1-c1ccccc1,0,0.49986377,3512 -118525,CCOP(=O)(OCC)C(O)c1ccc(N(C)C)cc1,0,0.2928031,9177 -118559,COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1,0,0.1368508,18812 -118569,COc1ccccc1C(O)P(=O)(OC1CCCCC1)OC1CCCCC1,0,0.20575152,13868 -118582,C/C(=N/NC(=O)c1ccccn1)c1c[nH]c2ccccc12,0,0.30134687,8824 -118606,Fc1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1,0,0.6973789,1124 -118607,CC(=O)Nc1ccc2nc3ccccc3nc2c1,0,0.48752156,3727 -118621,CCC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)OC,0,0.13794097,18720 -118644,Cc1nccn1CC(=O)N/N=C/c1cc(Br)cs1,0,0.257599,10799 -118663,Cc1ccc(-n2c(O)c(C=NCC3CCCO3)c(=O)[nH]c2=O)c(C)c1,0,0.13127251,19255 -118684,C(=N/Nc1ccccn1)\c1c[nH]c2ccccc12,0,0.4564893,4303 -118723,CCCCCCCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-],0,0.46732026,4105 -118731,CN(C)c1ccc(/C=C/c2cccc[n+]2[O-])cc1,0,0.6508247,1555 -118735,C=C(C)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.14860475,17946 -118768,COc1ccc(OC)c(-n2c(-c3ccn[nH]3)n[nH]c2=S)c1,0,0.29855686,8929 -118775,O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.44271672,4591 -118779,N#CC(C(N)=O)=C1CCCCC1,0,0.21612018,13176 -118782,CC[N+](C)(CC)CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1,0,0.54357797,2856 -118796,CC(C)(C)OC(=O)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,0,0.39964744,5600 -118804,COC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.50327665,3446 -118807,CCN(CC)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1,0,0.16310652,16914 -118857,O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1,0,0.7525031,722 -118867,Nn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1,0,0.15882868,17213 -118869,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccn1,0,0.09417496,21672 -118876,c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.7195704,945 -118891,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.34477174,7168 -118935,Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)n1,0,0.27632946,9881 -118945,Cn1c(NC(=O)c2ccc(F)cc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.396336,5680 -118946,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)cc1,0,0.2290575,12396 -118975,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)c1,0,0.6670468,1388 -118979,CC(/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S)=C\c1ccco1,0,0.562971,2584 -118981,COc1ccc(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)cc1,0,0.4709243,4051 -118999,COC(=O)c1ccc(COc2ccccc2/C=N/O)o1,0,0.40755567,5384 -119022,C=CCn1c(SCc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O,0,0.70155555,1090 -119033,CC1(C)CC(=O)C(N=Nc2cccc([N+](=O)[O-])c2)=C(O)C1,0,0.25549635,10913 -119035,COc1ccc(-c2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.47550493,3965 -119040,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1,0,0.6249554,1853 -119052,CC(C)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1,0,0.28558332,9472 -119053,COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc(OC)c(OC)c(OC)c1,0,0.41792795,5144 -119068,CCNc1nc(NCC)nc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1,0,0.5419896,2881 -119073,Cc1ccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.3698849,6395 -119076,O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1,0,0.5794623,2376 -119079,FC(F)(F)c1ccc(Cl)c(-n2c(Cc3cccs3)n[nH]c2=S)c1,0,0.60803705,2044 -119085,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Br)c1,0,0.09010087,21877 -119089,Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccncc1,0,0.19502574,14570 -119091,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Cl)c1,0,0.17011331,16381 -119102,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cccs1,0,0.20977946,13596 -119107,O=C1CC(Cc2ccc(Cl)cc2)C(=O)N1c1cc(Cl)ccn1,0,0.27332935,10035 -119111,COc1cccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c12,0,0.37046435,6377 -119112,CCCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6774131,1298 -119121,Cc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1,0,0.61799765,1944 -119164,Nc1ccc(-c2cnc[nH]2)cc1[N+](=O)[O-],0,0.21394375,13307 -119172,COc1ccc2nc(COC(=O)c3cccs3)c(C(C)=O)[n+]([O-])c2c1,0,0.3660143,6519 -119175,CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1,0,0.3285595,7735 -119179,CC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)C(C)c1cccs1,0,0.12547068,19679 -119190,CC/C(C)=N/Oc1nc(C)cc(C)n1,0,0.26504797,10411 -119194,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2)o1,0,0.18784803,15078 -119199,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.09323042,21716 -119201,Cc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1,0,0.79270905,508 -119211,CCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.37121215,6355 -119220,Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1,0,0.60194033,2122 -119253,CCOC(=O)Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.16111788,17065 -119256,NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1,0,0.15356591,17577 -119259,CN(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.6921175,1177 -119289,CN=C1S/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)N1C,0,0.66814804,1376 -119318,CN(C)CCCNC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.567743,2518 -119320,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCOCC1,0,0.15357557,17574 -119343,COc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1OC,0,0.34434506,7187 -119352,Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)no1,0,0.32506636,7870 -119360,Cc1nn2c(NCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3,0,0.62142533,1900 -119363,COc1ccccc1C1=NOC(COc2ccc3c(C)cc(=O)oc3c2)C1,1,0.74161315,781 -119389,Clc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1,0,0.64762455,1587 -119394,O=C1CC(NCCc2ccccc2)C(=O)N1CCc1ccccc1,0,0.2704595,10179 -119411,CCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.48300192,3813 -119414,N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1,0,0.2857588,9461 -119421,CC(C)CNC(=O)N1c2ccccc2Sc2ccccc21,0,0.38323927,6010 -119422,O=C1CC(NNC(=O)c2ccc(Br)cc2)C(=O)N1,0,0.13901526,18645 -119433,CN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1,0,0.19833529,14353 -119436,Cc1cccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)c1,0,0.7769381,578 -119441,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1,0,0.24889873,11254 -119466,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.34282655,7243 -119475,CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21,0,0.4452691,4541 -119496,COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1,0,0.69806033,1118 -119503,CCOC(=O)Cc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.2565919,10862 -119508,O=Cc1cc2cc3c(cc2nc1Cl)OCCO3,0,0.5906186,2254 -119510,CC1(C)CC2(CCO1)C(Nc1ccccc1)=NC(=S)N2CC(N)=O,0,0.15894239,17204 -119520,N=C1SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1,0,0.22830841,12436 -119539,CCCN1CNC(=S)N(c2ccc(C)cc2C)C1,0,0.25998974,10677 -119548,CCc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.33274007,7598 -119549,Fc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.26891735,10245 -119553,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1,0,0.43118414,4858 -119564,CC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1,0,0.2812657,9662 -119575,Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccccc2Cl)c1=O,0,0.46262404,4191 -119584,COc1ccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc1OC,0,0.17500086,16018 -119606,CN(C)CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCCC3,0,0.2766428,9866 -119609,CCC(=NCc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.25645545,10870 -119617,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.22218639,12811 -119624,COC(=O)[C@H](C)NC(=O)NCCC1=CCCCC1,0,0.059396602,23048 -119646,OCCN(CC#CC(O)(c1ccccc1)c1cccc(F)c1)CCO,0,0.25582126,10901 -119651,COc1ccc(C(=O)Nc2c(-c3cccs3)c(=O)c3ccccc3n2C)cc1,0,0.4498967,4447 -119660,COc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.5749233,2433 -119667,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C,0,0.3180118,8152 -119669,Clc1cccc(Cl)c1CSc1nnc([C@@H]2CCCN2)o1,0,0.33294442,7588 -119677,CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,0,0.3637506,6583 -119684,CC(C)Cc1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2,0,0.76681733,639 -119687,COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)ccc1O,0,0.7205332,937 -119691,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccnc2)SC1=S,0,0.6883429,1208 -119695,CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc2c1CCN(C)C2,0,0.68832403,1209 -119716,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)c(C)c1,0,0.45445004,4349 -119758,COCCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.13493377,18974 -119761,O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21,0,0.54352105,2857 -119770,CC1CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.31909284,8103 -119774,O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12,0,0.6931971,1165 -119779,C=C(C)CSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.18916768,14994 -119784,Cc1cccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc12,0,0.66813636,1377 -119809,CCCn1c(C(C)NC(=O)c2ccccc2)n[nH]c1=S,0,0.16121915,17052 -119817,C=C(C)CCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.17436346,16056 -119822,COC(=O)[C@H](CCSC)NC(=O)Nc1cc(OC)cc(OC)c1,0,0.1477062,18012 -119841,NC(=O)SCC(=O)Nc1ccccc1C(=O)O,0,0.088349536,21978 -119850,O=[N+]([O-])c1cccc2c([As](=O)(O)O)cccc12,0,0.41157076,5279 -119915,CCOC(=O)c1c(C)c(C(=O)OCC)n(C)c1C,0,0.24515846,11460 -119938,CC(=O)Nc1cccc(NC(C)=O)n1,0,0.15672447,17356 -119948,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21,1,0.86218673,194 -119951,c1coc(CNc2ncnc3[nH]ncc23)c1,0,0.33827823,7396 -119968,CCc1nc(NC(C)(C)C)c2cnn(-c3ccccc3)c2n1,1,0.59210706,2234 -119974,CSc1nc(=S)cc(C)[nH]1,0,0.19780786,14374 -119981,Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.23081009,12279 -119983,C=CCSC(CC)(CC)C(N)=O,0,0.21706259,13115 -119989,C=CCNC(=O)C1COc2ccccc2O1,0,0.16893628,16466 -120008,NC(=S)NC(=O)c1ccccc1,0,0.14269921,18375 -120032,COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3,0,0.26360217,10485 -120036,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,0,0.7367705,814 -120053,Cn1ncc2c(Nc3ccccc3Cl)nc(Cl)nc21,0,0.58064836,2364 -120059,O=c1cc(-c2ccccc2)[nH]c2ccccc12,1,0.6838584,1244 -120062,Nc1n[nH]c(-c2ccccc2)n1,0,0.18839896,15046 -120152,CCOP(=O)(Nc1ccc2oc(=O)c3ccccc3c2c1)OCC,0,0.4548859,4341 -120153,CN/C=C(/Cl)P(=O)(OC(C)C)OC(C)C,0,0.34206608,7267 -120171,CC(=O)Nc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2)c1,0,0.37341392,6282 -120176,Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1Cl,0,0.8011586,452 -120184,COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O,1,0.8509523,240 -120195,C=CCOc1ccn(C)c(=O)n1,0,0.108613454,20832 -120214,NC(=O)c1ccccc1NC(=O)c1ccccc1Cl,0,0.23210067,12197 -120234,NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1,0,0.19094019,14867 -120235,S=C(Nc1ccccc1)Nc1nccs1,0,0.2337578,12084 -120236,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1,0,0.33904654,7370 -120271,CC(C)C(=O)Nc1cccnc1,0,0.1517061,17711 -120279,O=C(Nc1ccccc1F)Nc1cccc2ccc(O)cc12,0,0.7135518,991 -120284,Cc1cc2nc(CO)[nH]c2cc1C,0,0.36347252,6586 -120318,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2O)cc1OC,0,0.3217374,7998 -120327,C#CCCOC(=O)Nc1ccccc1,0,0.19222786,14769 -120334,COc1cc(N=Nc2ccccc2C(=O)O)ccc1O,1,0.26126224,10615 -120346,CC1(C)N=C(N)N=C(N)N1c1cccc(CN)c1,0,0.29021484,9271 -120376,COC(=O)c1ccc(C(=O)OC)c(=O)[nH]1,0,0.14028694,18537 -120382,COc1ccc([N+](=O)[O-])cc1NC(=O)N(C)Cc1ccco1,0,0.18503194,15315 -120410,COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12,0,0.5268276,3073 -120425,Cc1ccc(C(N)=Nc2ccccc2)cc1,0,0.30829212,8544 -120437,Cc1cc(NC(=O)OC(C)C)ccc1-c1ccc(NC(=O)OC(C)C)cc1C,0,0.5184173,3198 -120463,O=C(O)Cn1ccc2ccccc21,0,0.1898266,14951 -120518,COc1cnc(SC)nc1Nc1ccc(C#N)cc1,0,0.3698298,6396 -120519,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O,0,0.58913374,2273 -120522,CC(C)(C)NC(=S)NC(C)(C)C,0,0.25540623,10922 -120529,O=c1nccc(SCc2ccc(Cl)cc2Cl)[nH]1,0,0.48275435,3815 -120534,Cc1cc(N=Nc2c(O)c3ccccc3[nH]c2=O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1,0,0.7101135,1019 -120536,COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,0,0.25674376,10852 -120564,CCOC(CCc1c(C)nc(NC(C)=O)[nH]c1=O)OCC,0,0.07537148,22542 -120574,CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1,0,0.7015528,1091 -120595,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,0.33833528,7394 -120609,CCC(=Cc1ccc(CC)cn1)CC,0,0.34434184,7188 -120612,CCOc1cc2c(Cl)ncnc2c(OCC)c1OCC,0,0.60097295,2137 -120628,CCN(CC)Cc1cc2[nH]c3c4ccc(Cl)cc4ncc3c2cc1OC,0,0.643493,1638 -120636,N#Cc1ncc(Cl)c2ccccc12,0,0.3721778,6318 -120657,C=CCN(CC=C)C(=O)Nc1cc(OC)ccc1OC,0,0.33966917,7347 -120681,CC(C)(C)CC(C)(C)N1CNC(=S)NC1,0,0.21572895,13201 -120685,O=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12,0,0.26863185,10259 -120748,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1,0,0.117852435,20227 -120750,COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c1,0,0.2695429,10231 -120764,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n12,0,0.3455929,7148 -120767,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Br)cc3)oc2n1,1,0.8190218,377 -120792,COc1ccc(-n2c(/C=C3\C(=O)N(C)c4ccccc43)nc3ccccc3c2=O)cc1,0,0.8082617,424 -120797,Cc1ccccc1OCC(=O)Nc1nnc(-c2ccncc2)s1,0,0.18640232,15205 -120820,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc[nH]2)c1,0,0.37194213,6329 -120825,Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.45064655,4427 -120829,CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0,0.8318083,322 -120832,O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Cl)cc1Cl,0,0.14489935,18209 -120843,O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(F)c1,0,0.24884261,11257 -120845,CC(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl,0,0.751104,730 -120852,COc1cc(C(O)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.55089617,2742 -120856,S=C1NCN(Cc2ccco2)CN1c1ccccc1,0,0.24827869,11283 -120857,CCCc1nnc(NC(=O)C(=O)NCCN(CC)CC)s1,0,0.13718538,18785 -120859,NNC(=O)CCn1nnc2ccccc21,0,0.18018267,15680 -120869,CCOP(=O)(OCC)/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O,0,0.12767631,19527 -120895,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccccc1Br)C(N)=O,0,0.12855653,19464 -120906,COc1ccc(/C=N/NC(=O)CCn2nnc3ccccc32)cc1,0,0.30179083,8806 -120944,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccco1,0,0.2818961,9627 -120948,Cn1nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.19566151,14524 -120951,CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)OC,0,0.0947992,21632 -120964,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.050380465,23230 -120977,COc1ccc(-n2c(O)c(/C(C)=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1,0,0.13000062,19359 -120999,CNc1cc(C)nc(N2CCOCC2)n1,0,0.2194724,12979 -121008,O=c1c(O)cccc2cc(O)c(O)c(O)c12,0,0.53266406,3006 -121039,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.40009472,5586 -121041,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1,0,0.41299877,5245 -121069,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2)o1,0,0.1563124,17389 -121136,O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2OCc2ccccc2)n[nH]1,1,0.79179364,516 -121163,CCC(=NC(C)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.19800599,14365 -121164,C=CCNC(=S)N1CC2(C)CN(C(=S)NCC=C)CC(C)(C1)C2=O,0,0.22906967,12394 -121171,CC(C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.28504407,9500 -121202,O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccco1,0,0.22392002,12716 -121213,O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1,0,0.6358558,1732 -121234,CCC(=NCc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.19149002,14826 -121246,COc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1,0,0.37441877,6257 -121286,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccco1,0,0.28740487,9392 -121304,COc1ccc(-c2c(=O)n(OCc3nc4ccccc4[nH]3)c3ccccc3[n+]2[O-])cc1,0,0.7461973,759 -121309,CS(=O)(=O)Nc1nc2ccccc2[nH]1,0,0.27031538,10186 -121310,Clc1nc(N2CCOCC2)ncc1Br,0,0.22365113,12724 -121313,O=C(O)/C=C/C(=O)Nc1nccs1,0,0.2743977,9984 -121319,COC(=O)NC(=C(Cl)Cl)P(=O)(c1ccccc1)c1ccccc1,0,0.35804263,6745 -121326,CCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cc(C)ccc3nc21,1,0.8697719,167 -121327,CC(=O)Nc1ccc(-c2csc(N/N=C(/C)c3ccccc3)n2)cc1,0,0.60524803,2083 -121343,C/C(=N\Nc1ccc2nncn2n1)c1ccc(Cl)s1,0,0.20727398,13773 -121379,CCOC(=O)c1sc(NNC(=O)c2ccc(C)cc2)nc1C,1,0.33033577,7685 -121386,CCOC1(c2ccccc2)CC1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.39029634,5829 -121391,CCCCc1c(O)cc(C)[nH]c1=O,0,0.22151855,12861 -121393,COC(=O)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.18717752,15144 -121395,COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,0,0.7593728,681 -121439,COc1ccccc1N1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1,0,0.1852985,15293 -121456,N#Cc1ccccc1OCC(=O)C1CC1,0,0.24153113,11662 -121458,CN=C(N)NC(=O)Nc1c(C)cccc1C,0,0.10575328,21018 -121470,O=C(N/N=C1\NC(=O)C(CO)(CO)S1)c1ccccc1,0,0.15506542,17484 -121530,COc1ccc(NC(=O)O/N=C/c2ccccc2Cl)cc1,0,0.44609424,4529 -121541,O=C(Cc1ccccc1)N/N=C/c1ccc[nH]1,0,0.19231758,14760 -121542,O=C(Cc1ccccc1)N/N=C/c1ccc(S(=O)(=O)[O-])o1,0,0.2667604,10333 -121580,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC([C@@H]3C2=O)C42CC2)cc1,0,0.15948133,17171 -121589,CC(=O)Nc1cc(NC(C)=O)c(N=Nc2ccccc2)cc1C,0,0.30814046,8554 -121593,Cc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N,0,0.3844015,5973 -121603,COc1ccc(OCC(=O)OC2CCCN(C)C2)cc1,0,0.22152257,12860 -121604,CCOC(=O)CCCC(=O)N1CCOCCOCCOCC1,0,0.08251052,22240 -121610,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.20341717,14011 -121625,O=C(N/N=C\c1ccc[nH]1)C1COc2ccccc2O1,0,0.2570891,10833 -121628,CCCCNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C,0,0.24290408,11595 -121635,COc1ccc(CC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,0,0.224483,12681 -121661,COc1cccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1,0,0.5220681,3133 -121665,Fc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.27658075,9869 -121679,CCCN1C=Nc2cccc3cccc1c23,0,0.3975749,5650 -121688,COc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1,0,0.6987825,1110 -121698,Cc1ccccc1C1NC(c2ccccc2C)C([N+](=O)[O-])C(C)(C)C1[N+](=O)[O-],0,0.45305476,4378 -121732,C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccc([N+](=O)[O-])cc1,0,0.1278127,19514 -121741,CCCCOc1ccc(-c2ncc(N)cn2)cc1,0,0.44924206,4461 -121763,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)n(CC)c1=S,0,0.16552359,16724 -121788,Cn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.29903424,8907 -121791,CCc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1,0,0.26012617,10669 -121801,Cc1cc(-c2ccccc2)n2ncnc2n1,0,0.18819818,15061 -121815,COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,0,0.39345494,5742 -121832,CCCOCC(O)CC(Cc1ccccc1)C(=O)NN,0,0.22295769,12758 -121835,COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1,0,0.273137,10044 -121865,O=C(c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.29084912,9248 -121874,CCCC(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.36722028,6478 -121875,Cc1cc(Nc2ccc(N3CCOCC3)cc2)c2cccc(C)c2n1,0,0.84065604,281 -121890,CC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.25996402,10679 -121913,Nc1nc(=S)c2ncn(C3CCCC3)c2[nH]1,0,0.26610717,10367 -121927,O=c1[nH]cc(O)c(=O)[nH]1,0,0.14898166,17925 -121932,COc1ccc(N=Nc2ccc(N)nc2N)cc1,0,0.49865454,3529 -121935,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1,0,0.17672074,15894 -121954,NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.45830652,4277 -121965,CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.7818253,557 -121977,CC(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12,0,0.25490728,10947 -121981,O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1,0,0.6152375,1969 -122020,COc1cc(CN=Cc2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc(OC)c1,0,0.22185436,12838 -122036,Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2c(n1[O-])CCCC2,0,0.6063539,2068 -122038,CN(C)C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1,0,0.32339048,7936 -122046,CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.16436532,16802 -122081,CC(C(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)c2ccco2)CC1,0,0.15115273,17745 -122092,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCOCC1,0,0.13536103,18928 -122098,O=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.43408605,4786 -122103,Cc1sc2ccccc2[n+]1CC(=O)O,0,0.20367545,13987 -122109,CCC1(C(=O)c2ccc(C)cc2)C2c3ccccc3OC(=O)C21C(=O)O,0,0.2018644,14110 -122119,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.6238982,1866 -122126,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.35830328,6736 -122162,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc(F)c1,0,0.3245616,7889 -122173,COc1ccccc1/C=C/C=NC1C(=O)N(c2ccccc2)[N+](C)=C1C,0,0.8181255,382 -122174,CC1=[N+](C)N(c2ccccc2)C(=O)C1N=C/C=C/c1ccccc1,0,0.7495188,741 -122207,CCCC1C2C(=O)N(c3cccc(C)c3)C(=O)C2ON1c1ccccc1,0,0.24501514,11467 -122216,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.12955612,19400 -122217,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.114532605,20447 -122222,CCOc1cc(/C=N/n2c(C)nnc2C)ccc1O,0,0.3116831,8403 -122242,O=S(=O)(c1ccc(Cl)nc1)N1CCc2ccccc21,0,0.33907762,7368 -122264,Cn1c(=O)n(CC(=O)[O-])c(=O)c2c1nc1n2CCS1,0,0.1946328,14599 -122280,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1,0,0.16405705,16831 -122284,Nc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1,0,0.3645845,6564 -122286,CC(C)OC(=O)NC(Nc1ccccc1C(=O)O)(C(F)(F)F)C(F)(F)F,0,0.13500999,18965 -122332,COc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1,0,0.24216166,11637 -122349,Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)=C(N)O2,0,0.20987374,13591 -122372,CCN(CC)CC(O)Cn1c(-c2cccc(Cl)c2)nc2cc(C)c(C)cc21,0,0.5395209,2913 -122388,O=C(C[n+]1ccc(C(=O)NCCCO)cc1)c1cccc(Br)c1,0,0.20325223,14031 -122392,COc1cccc(OC)c1C1=NC(C)(C)CO1,0,0.26082522,10638 -122409,CCOCCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)N(CC)CC,0,0.41896272,5121 -122414,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.27983928,9722 -122426,Cc1ccc(C)c(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.17030598,16368 -122437,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.107000686,20940 -122481,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,0,0.24803916,11294 -122488,CC(C)CCNC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.10049398,21337 -122507,CCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2459659,11419 -122532,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,0,0.15017077,17830 -122544,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1,0,0.6012691,2136 -122563,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2c(C)cccc2C)cc1,0,0.110013835,20730 -122567,CCN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.18017723,15682 -122570,Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.35430223,6871 -122574,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.12509073,19718 -122592,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2cccc(OC)c2)CC1,0,0.39251927,5767 -122595,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2cc(C)ccc2C)cc1,0,0.110043995,20727 -122596,COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1,0,0.4538906,4356 -122599,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1C,0,0.13754544,18752 -122605,COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC,0,0.26433304,10445 -122608,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)c1,0,0.08991231,21897 -122633,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1,0,0.13674581,18824 -122664,COc1cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)cc(OC)c1OC,0,0.34090477,7312 -122683,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1,0,0.20806895,13724 -122684,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC,0,0.46538204,4143 -122697,O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.10532086,21050 -122704,CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.16783175,16545 -122723,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.32575873,7853 -122724,COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccc(C)o1,0,0.4007288,5574 -122730,Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2CC2CCCO2)c(C)c1,0,0.22818497,12444 -122731,CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)CC1CCCO1,0,0.09855206,21441 -122736,CCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC,0,0.46581215,4135 -122755,COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1,0,0.7027503,1079 -122773,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1,0,0.48929805,3691 -122777,CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1,0,0.31884235,8114 -122778,COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1,0,0.45772114,4285 -122781,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1,0,0.1881635,15064 -122783,O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NCc1ccco1,0,0.34443265,7180 -122793,COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1,0,0.54347616,2858 -122811,COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1,0,0.56743485,2521 -122823,COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1,0,0.67469805,1319 -122826,O=S(=O)(NCCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCO)ccc1-2,0,0.36099866,6657 -122836,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.30979922,8482 -122848,CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.6627653,1430 -122871,COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.2588842,10729 -122874,COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c1,0,0.36801928,6457 -122889,COCCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1,0,0.13684723,18813 -122891,COCCn1nnnc1C(c1cccc(OC)c1OC)N1CCN(C2CCCCC2)CC1,0,0.1452809,18184 -122902,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1,1,0.3873369,5899 -122909,CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2459659,11420 -122919,COc1ccc(CCn2nnnc2C(c2ccc(C)cc2)N2CCN(C)CC2)cc1OC,0,0.2672191,10309 -122926,CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15045962,17805 -122928,COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1,0,0.3950975,5702 -122929,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OCC)c1OCC,0,0.20630758,13836 -122931,COCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.123255596,19844 -122947,Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1,0,0.38935924,5857 -122948,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC)c1ccccc1,0,0.17398074,16095 -122992,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.13159348,19226 -123004,CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.1621527,16986 -123013,COc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC,0,0.5690875,2502 -123028,Cc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)cc1,0,0.111087546,20659 -123029,COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c1,0,0.13589814,18893 -123049,COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c(OC)c1,0,0.2578468,10784 -123062,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2C)c1,0,0.16993006,16395 -123069,COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1,0,0.16276206,16937 -123079,Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O,0,0.2774755,9833 -123102,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCCC1,0,0.07735428,22458 -123131,CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F,0,0.27539498,9928 -123136,CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1cccc(OC)c1,0,0.21297677,13375 -123153,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1,0,0.25870433,10738 -123169,C=CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.20149551,14137 -123170,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)s1,1,0.7550539,709 -123182,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)CC1,0,0.05027505,23232 -123196,CCCCCOC(=O)Cn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12900959,19438 -123215,CCC/C(O)=C1/C(=N)CC(CC(C)SCC)CC1=O,0,0.2306681,12290 -123242,Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,0,0.44263595,4594 -123253,COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1,0,0.8267297,344 -123263,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.08630125,22077 -123273,O=C(NCc1ccco1)C(c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.19182669,14802 -123288,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.17930691,15726 -123289,O=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCN(Cc2ccccc2)CC1,0,0.20877741,13671 -123307,CCC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.12269063,19891 -123310,O=C(NCc1ccco1)C(c1ccccc1F)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.1799539,15692 -123372,Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.090050295,21883 -123429,CCN1CCCC1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.3663818,6503 -123438,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1,0,0.8769714,146 -123456,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.21868241,13017 -123477,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.15892044,17208 -123478,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.13510182,18953 -123479,Cc1c(N=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C,0,0.14135776,18462 -123483,CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCOCC1,0,0.22482613,12654 -123491,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.38515314,5948 -123498,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(CCCC3=O)N2)c(C)c1,0,0.66949874,1357 -123500,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1,0,0.106345445,20982 -123516,CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC,0,0.12041489,20052 -123523,CCOC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.061712522,22996 -123546,COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c(OC)c1,0,0.56469387,2556 -123567,O=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.14026059,18540 -123572,Cc1ccc(-c2nnc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)c3ccccc23)cc1,0,0.18929504,14985 -123584,CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O,0,0.16333313,16885 -123602,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1,0,0.20942932,13615 -123608,COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c1OC,0,0.37992153,6112 -123616,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1,0,0.2700689,10199 -123637,COc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1,0,0.44714728,4509 -123643,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.39681756,5665 -123670,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(CO)NC(=O)c1ccccc1,0,0.14310047,18343 -123673,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.16873191,16485 -123693,COc1cc(C(=O)N(CCc2ccccc2)C2CC3CCC(C2)N3C)cc(OC)c1OC,0,0.28878695,9332 -123701,Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.19072378,14881 -123782,O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccco1,0,0.16601695,16685 -123793,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2Cc2ccco2)n1,0,0.11181283,20610 -123824,COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1,0,0.09147136,21811 -123836,Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)CC1CCCO1,0,0.16710868,16606 -123839,CCC12CN(C(=O)c3ccc(OC)cc3)CC(CC)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O,0,0.33134872,7644 -123858,CCOc1ccc(CN2C(=O)CC(=O)N(S(=O)(=O)c3ccc(OCC)cc3)C2=O)cc1,0,0.13655601,18837 -123872,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.14368305,18305 -123874,Cc1cccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)c1,0,0.6359977,1731 -123935,COC(=O)Cn1c2ccc(Cl)cc2c2nc(C)sc21,0,0.5497757,2768 -123974,CC1(C)CCCC2=C1CC1C(=O)N(N)C(=O)C1C2,0,0.21261859,13398 -123981,CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,0,0.19062409,14889 -124008,CC(=NCc1ccco1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.19837494,14351 -124021,CC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.38487366,5956 -124028,FC(F)(F)c1ccccc1-n1c(-c2cnccn2)n[nH]c1=S,0,0.2321976,12190 -124031,O=C(c1ccccc1O)N1CCOCC1,0,0.0913187,21819 -124042,CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1,1,0.78416896,544 -124066,Nc1nc(NC(=O)c2ccccc2Cl)nn1-c1ccccc1,0,0.2630804,10525 -124070,CCC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)OC,0,0.094914265,21626 -124073,COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3N)oc12,0,0.66791725,1380 -124077,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.17099069,16325 -124081,Cc1cc(C)nc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)n1,0,0.49866983,3528 -124118,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1,0,0.49098307,3662 -124120,CN(C)S(=O)(=O)c1cccc(NC(=O)CNC2CCCCC2)c1,0,0.08677538,22059 -124126,N#C/C(=C\c1ccccc1)C(=O)Nc1nncs1,0,0.5550182,2696 -124137,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cnccn2)ccc1N1CCOCC1,0,0.34444422,7179 -124144,NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1,0,0.2698145,10213 -124153,O=C(O)C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.474871,3976 -124157,CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.09438312,21659 -124165,CC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18942797,14975 -124172,Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.17714891,15870 -124177,COc1cc(CCCN2C(N)=NC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.49301866,3622 -124206,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2ccccc2)CC1,0,0.18698947,15160 -124228,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)s1,0,0.2077738,13745 -124241,Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1,0,0.27733874,9840 -124271,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.25988308,10683 -124275,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)c1c[nH]c2ccccc12,0,0.3877096,5890 -124277,O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2,0,0.27445665,9979 -124299,CN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)C1CCS(=O)(=O)C1,0,0.1338448,19059 -124301,Cc1ccsc1/C=C1/CN(C)Cc2c1nc1ccccc1c2C(=O)O,0,0.56179875,2603 -124307,Cc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1,0,0.57312816,2464 -124316,O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12,1,0.7962084,489 -124332,COc1ccc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC(N)=O,0,0.22615553,12560 -124349,N#CC1=C(SCC(=O)Nc2ccc(C(=O)O)cc2)NC(=O)CC1c1ccco1,0,0.20577008,13867 -124356,Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)o1,0,0.14426543,18261 -124359,CC1(C)CC(=O)C(N=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)=C(O)C1,0,0.18162352,15575 -124365,COc1cc(CCCN2C(N)=NC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.49301866,3623 -124371,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O,0,0.13393123,19052 -124373,COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC,0,0.09502751,21620 -124380,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2,0,0.47908667,3900 -124397,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.16352762,16868 -124403,O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F,0,0.6190452,1927 -124418,NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.25239447,11100 -124419,CCc1[nH]c(C(=O)O)c(C)c1C(=O)OC,0,0.10295454,21182 -124435,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1,0,0.590891,2247 -124444,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.29110515,9242 -124447,CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1,0,0.24276602,11601 -124454,NNC(=O)c1nn(-c2ccc(Cl)cc2)cc1O,0,0.3585271,6729 -124499,CN(C)Cc1c(O)ccc2ccccc12,0,0.30530387,8665 -124512,COc1ccc(N2C(=O)CC(Nc3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.21859716,13022 -124529,NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1,0,0.07522586,22551 -124550,O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S,0,0.6350171,1740 -124560,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.6742174,1323 -124567,CCN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1c(F)cccc1F,0,0.13948019,18611 -124601,Cc1nc(NC(=O)CSc2nncs2)c(Cl)cc1Cl,0,0.31557062,8243 -124634,O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12,0,0.6337758,1754 -124644,CN(C)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.059646614,23045 -124652,CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O,0,0.28044203,9698 -124655,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.15525736,17468 -124662,NC1=NC(=Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21,0,0.4177032,5146 -124665,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.15502511,17486 -124676,O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.27026466,10189 -124720,CNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.13592535,18889 -124728,NC(=O)NC(=O)COC(=O)/C=C/c1cccs1,0,0.24079041,11702 -124733,O=C(COc1ccc(-n2ccnc2)cc1)Nc1cccc(F)c1,0,0.26872304,10254 -124745,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.78678995,532 -124748,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1,0,0.3648181,6556 -124756,NC(Cc1ccc(OC(F)F)cc1)C(=O)O,0,0.16828567,16513 -124772,O=C(COc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.28577048,9459 -124793,CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3659204,6521 -124805,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCCC(=O)C2)c1,0,0.12660143,19599 -124830,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.1273832,19542 -124848,CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.15283386,17631 -124861,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21,0,0.198303,14355 -124867,CN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21,0,0.52386713,3106 -124883,O=C(CCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.25368157,11027 -124888,O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccco1,0,0.21107318,13503 -124918,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1,1,0.5906292,2253 -124921,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F,0,0.21712367,13112 -124930,COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl,0,0.47880313,3902 -124944,N#Cc1c(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2,0,0.23225005,12187 -124949,CNC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.18501765,15317 -124969,COc1ccc(C(=O)NNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,0,0.3309398,7664 -124998,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(Cl)c1,1,0.6810276,1259 -125004,CCOc1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc1,0,0.42314145,5029 -125006,COc1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c(OC)c1,0,0.5026861,3465 -125008,CC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O,0,0.24266206,11612 -125016,COCC(C)OC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,0,0.88163316,138 -125029,COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1OC,0,0.39369968,5738 -125049,O=C(O)c1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1,0,0.35808006,6744 -125050,O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1,0,0.67302746,1332 -125051,O=C(O)CC1S/C(=N/N=C/c2ccccn2)NC1=O,0,0.20787798,13738 -125062,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(C(=O)O)cc1,0,0.44444123,4557 -125065,C=CCNC(=S)NNC(=O)c1cc(Cl)ccc1OC,0,0.17286253,16172 -125070,CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)c1ccccc1,0,0.33765408,7420 -125077,COc1ccccc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(C)(=O)=O,0,0.16887562,16472 -125083,Cc1nc(S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n[nH]1,0,0.44916332,4462 -125090,COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.30572796,8650 -125109,COCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.34118223,7298 -125114,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1,0,0.5031779,3449 -125119,COc1ccc(Br)cc1/C=N/NC(=O)Cn1nnnc1N,0,0.21756533,13089 -125126,Nc1ccccc1C(=O)NNC(=O)C(=O)/C=C(\O)c1ccccc1,0,0.3450251,7162 -125127,Cc1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.23712549,11881 -125139,Cc1cc(C)cc(NC(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1,0,0.61932164,1920 -125152,NC(=S)N/N=C/c1ccccc1O,0,0.42037174,5093 -125157,CCOC(=O)Cn1cc(/C=N/NC(=O)CC#N)c2ccccc21,0,0.32203186,7984 -125209,COc1cc(OC)c(OC)cc1/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S,0,0.43166476,4846 -125243,CCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C,0,0.24432889,11501 -125253,O=c1[nH]c2ccccc2c2oc(CCl)nc12,1,0.6016605,2129 -125266,O=C(O)/C=C(\Oc1ccccc1)C1(O)CCCCC1,0,0.3392572,7362 -125275,Cc1nnc(N/N=C/c2cccs2)[nH]c1=O,0,0.23019885,12329 -125279,COc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,1,0.5220146,3135 -125289,CCOP(=O)(OCC)C1(C(=O)[O-])CCCC1,0,0.23057733,12302 -125325,O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccnc1,0,0.13509853,18954 -125332,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc3cn[nH]c3c2)s1,0,0.15327148,17605 -125333,COc1cc(C(NC=O)C(=O)Nc2c(C)cccc2C)ccc1O,0,0.32591,7847 -125336,COc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S,0,0.64556044,1608 -125362,O=C1C(=O)c2ccccc2C(O)=C1c1cccc([N+](=O)[O-])c1,0,0.7742778,589 -125381,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1,0,0.39209172,5775 -125383,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.2371066,11882 -125385,Cc1ccc(NCC(=O)N/N=C\c2ccc[nH]2)cc1,0,0.21769026,13083 -125388,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccnc2)c1O,1,0.48940963,3688 -125394,O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1,0,0.26319754,10519 -125395,O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O,0,0.60406274,2100 -125412,Cc1c(C(=O)NN)[nH]c2ccc([N+](=O)[O-])cc12,0,0.35824084,6738 -125422,O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1,0,0.66509914,1410 -125427,O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O,0,0.1388616,18658 -125431,CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2,0,0.24349745,11560 -125432,COc1ccc2nc(C)cc(SCC(NC(C)=O)C(=O)OC(C)C)c2c1,0,0.3560511,6814 -125433,Cc1c(C(=O)N/N=C/c2ccccc2)[nH]c2c([N+](=O)[O-])cccc12,1,0.5732549,2461 -125438,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1ccncc1,0,0.4617298,4209 -125465,Cc1cccc(/N=C/c2sc3ccccc3c2O)n1,0,0.74225277,777 -125484,C=CCNC(=S)N/N=C/c1cn(C)c2ccccc12,0,0.41568318,5191 -125500,O=C(Cc1ccc(Br)cc1)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.7347793,825 -125512,N/C(=N\c1nc2ccccc2o1)NC(=O)c1cccc(Br)c1,0,0.3480295,7065 -125526,O=C(O)Cc1c(-c2ccccc2Cl)c2cc(Br)ccc2[nH]c1=O,0,0.6372437,1714 -125534,O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.4494439,4454 -125543,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n[nH]1,0,0.803128,445 -125553,O=C(N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.37562117,6226 -125555,Cn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O,0,0.37986797,6114 -125556,O=C(Nc1nccs1)c1c(O)c2c([nH]c1=O)CCCC2,0,0.4531088,4376 -125575,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)cc1,0,0.5179029,3208 -125580,Fc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1,0,0.47574845,3960 -125605,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.8662421,178 -125612,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O,0,0.3222723,7972 -125613,NNC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1,0,0.2582302,10763 -125618,S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccco1,0,0.21808305,13056 -125623,Clc1cnc2nc(SC/C=C/c3ccccc3)[nH]c2c1,0,0.6047072,2092 -125636,NS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.36776757,6465 -125685,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.4653508,4146 -125697,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CC(C)(C)C)c1,0,0.23599395,11951 -125704,COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)O)c1,0,0.47121632,4043 -125718,C=CCN=c1scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O,0,0.79030126,525 -125750,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NC2CCCCC2)c1,0,0.24407654,11520 -125754,Cc1ccc(NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N(C)C,0,0.053616602,23163 -125757,C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl,0,0.18719098,15143 -125764,CCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O,0,0.1353397,18930 -125779,COc1ccc(C(=O)O)cc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1,0,0.22059382,12912 -125786,COC(=O)CCSCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.064218864,22935 -125792,CC1CCCC(C)N1/N=C/c1ccc(C(=O)O)cc1,0,0.19844672,14348 -125800,CC1=CSC2=NS(=O)(=O)CCN12,0,0.11993474,20090 -125817,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.106886484,20948 -125890,CCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.21262881,13397 -125947,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1,0,0.21342157,13345 -125952,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1,0,0.10967674,20753 -125964,CCCCN(C)C(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.08698352,22050 -125969,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1,0,0.2826225,9601 -125976,CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.10635859,20981 -125979,COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc(OC)c1,0,0.33723512,7428 -126007,COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4259148,4974 -126035,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1,0,0.097024575,21517 -126064,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccccc4Cl)CC3)nc21,0,0.330927,7665 -126083,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1,0,0.32930413,7715 -126085,COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.29901925,8908 -126100,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1,0,0.1919371,14795 -126102,COc1ccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc1OC,0,0.71614677,975 -126111,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1,0,0.4460352,4530 -126112,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,1,0.7429579,773 -126125,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.15680546,17353 -126152,CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)cc1,0,0.5066011,3406 -126191,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.63096845,1788 -126194,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.25517797,10936 -126208,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)N1CCC2(CC1)OCCO2,0,0.27465782,9973 -126249,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1,1,0.19656539,14455 -126259,COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1,0,0.52758336,3065 -126272,COc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C)cc1OC,0,0.12475758,19733 -126285,CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)NCC1CCCO1,0,0.30841058,8537 -126293,COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.1218381,19962 -126299,NC(=O)CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.3302433,7689 -126308,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1,0,0.104480736,21097 -126354,Cc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)c1,0,0.51823777,3200 -126366,CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC,0,0.17118186,16312 -126379,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.08407515,22175 -126380,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1,0,0.32944044,7712 -126384,N#Cc1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.7396774,791 -126448,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.19585572,14504 -126459,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.28519323,9491 -126494,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.42028472,5096 -126499,CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.6796656,1275 -126500,C[C@@H]1C=C(C(=O)NC2CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.27834246,9795 -126505,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.3319993,7624 -126525,CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O,0,0.3564058,6797 -126535,COCCNc1nc(C)cc(-c2cc(-c3ccc(Cl)cc3)on2)n1,0,0.56544065,2547 -126543,CCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.3035706,8728 -126553,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.09465453,21638 -126560,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.07535593,22543 -126575,COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(C)(C)O,0,0.37316364,6291 -126607,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3,1,0.8318994,321 -126647,COc1ccc(CN2C=C3C(=O)C(C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1,0,0.4077682,5379 -126650,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1c1ccccc1,0,0.2635688,10489 -126686,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCOC(C)C,0,0.19061059,14892 -126700,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O,0,0.124274366,19770 -126732,CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC,0,0.1943191,14618 -126749,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.17583919,15957 -126756,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.4445676,4554 -126758,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.30750206,8583 -126764,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.36849633,6438 -126769,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.24512056,11462 -126797,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.091687106,21797 -126807,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1,0,0.25764373,10798 -126823,O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cccc(C(F)(F)F)c1,0,0.8602356,202 -126833,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1,0,0.40166503,5540 -126910,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1,0,0.72633976,889 -126930,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)Nc1ccc(F)cc1,0,0.52285784,3122 -126942,Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH]c2ccccc12,0,0.6138101,1981 -126957,O=C(O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3,0,0.38829425,5876 -126958,O=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O,0,0.29101837,9244 -126966,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c(O)c1,0,0.8607552,199 -126973,COc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1,0,0.79821354,467 -126974,O=C(N/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O)c1ccccc1O,0,0.30962172,8490 -126978,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccccc1C(=O)O,0,0.32193992,7989 -126988,O=C(Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1)NCc1ccccc1,0,0.14352639,18314 -127021,CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.23097375,12268 -127036,N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)c1nonc1N,0,0.47138917,4038 -127057,O=c1[nH]c([O-])c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1,0,0.17539422,15993 -127058,O=C1N/C(=N/N=C/c2ccccc2O)SC1Cc1ccc(F)cc1,0,0.78307194,551 -127069,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1N,0,0.14214282,18409 -127093,O=C(O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(=O)O)cc1,0,0.21770714,13080 -127122,N#Cc1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12,0,0.897758,97 -127128,CC(C(=O)c1c[nH]c2ccccc12)N1CCOCC1,0,0.17549771,15984 -127137,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2,0,0.29820493,8946 -127172,Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1,0,0.3266382,7812 -127191,COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1,0,0.4509116,4422 -127198,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)cc2)cc1,0,0.13180563,19215 -127203,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1,0,0.26499635,10414 -127206,CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.40160045,5544 -127213,COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC,0,0.12446267,19751 -127221,COc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(O)c(OC)c3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.4697696,4075 -127225,O=c1[nH]c(-[n+]2ccccc2)c(/C=N/N=C(\[O-])c2ccccc2)s1,0,0.25057173,11185 -127240,N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1,0,0.48341596,3804 -127265,Cc1ccc(OCc2nnc(N)s2)cc1C,0,0.225591,12592 -127271,O=C1NCCCC1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.19934334,14283 -127284,O/N=C1\CCCc2c1nc(-c1ccccc1F)n2O,0,0.49509293,3584 -127330,Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1,0,0.43545222,4760 -127333,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1c[nH]c2ccccc12,0,0.6500478,1565 -127347,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,1,0.60169363,2127 -127348,O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,1,0.7519467,727 -127352,Cc1c(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc2n1C,1,0.8271161,341 -127354,O=C(Cn1nnc2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1,0,0.10242844,21208 -127358,Cc1cccc(-c2noc(CCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.1773898,15856 -127362,C/C(=N\NC(=O)CCC(=O)O)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.39123988,5800 -127375,CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1,0,0.6953685,1146 -127377,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2918504,9211 -127394,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccc(O)cc1O,0,0.2764208,9872 -127409,COc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1,0,0.16901238,16457 -127440,Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21,0,0.8640861,186 -127447,O=C(NC1CCS(=O)(=O)C1)c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.22854792,12429 -127449,Cc1c(C=N)c(O)n(C)c(=O)c1C#N,0,0.6202964,1907 -127451,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccncc1,0,0.27856815,9782 -127459,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2c1,0,0.55104935,2739 -127475,Cc1cccc(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.118859485,20171 -127486,N#C/C(=C/Nc1cccnc1Cl)C(N)=S,0,0.41876248,5124 -127492,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.30303589,8752 -127503,COCc1cc(=O)[nH]c2c1c(-c1ccccc1)nn2C,0,0.45113936,4415 -127506,CS(=O)(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.24315153,11584 -127523,CN(C)c1cccc2c1c(NC(=O)c1ccc(F)cc1)nn2C,0,0.36975834,6398 -127525,CCCc1c(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccc1,0,0.6622052,1437 -127533,Fc1ccc(N2CCN(Cc3cn[nH]c3-c3ccccc3)CC2)cc1,0,0.5521182,2732 -127535,COc1ccccc1N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1,0,0.62461966,1859 -127536,COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.48035282,3866 -127537,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1,0,0.10473485,21083 -127539,O=C(NNc1ccc(F)cc1)c1c(F)cccc1Cl,0,0.31020337,8467 -127547,COc1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.27351674,10024 -127572,O=C(Nc1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.6990957,1109 -127586,COc1ccccc1NC(=O)N1c2ccccc2NC(=O)CC1C,0,0.30803427,8555 -127602,O=C(c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)N1CCCCC1,0,0.5150279,3268 -127615,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1,0,0.100715145,21317 -127617,Cc1nnsc1C(=O)NNc1c(Cl)cccc1Cl,0,0.32415506,7904 -127618,O=C(NCC(O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.2552789,10928 -127619,COC(=O)c1ccc(OC)c(OC)c1Cl,0,0.23235448,12182 -127625,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1,0,0.40702912,5397 -127676,N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccc(Cl)cc1,0,0.2914934,9223 -127699,CC(C)(C)S(=O)(=O)c1cnc(N2CCOCC2)nc1N,0,0.19377226,14659 -127700,CC(C)(C)S(=O)(=O)c1cnc(N2CCCC2)nc1N,0,0.22213873,12820 -127739,CNC(=O)Nc1ccc(C2SCCS2)cc1,0,0.31092727,8435 -127747,CCOC(=O)N1CCC(NC(=O)CCCC(=O)O)CC1,0,0.07004466,22743 -127761,Cn1nc(C(C)(C)C)c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C,0,0.22594155,12570 -127776,O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1,0,0.23344916,12103 -127780,Cc1cc(Cl)ccc1NNC(=O)c1cccs1,0,0.36575204,6528 -127799,Cc1cc(C)c2cc(C(=O)Nc3ccccc3)[nH]c2c1,0,0.53382856,2987 -127815,CSc1ncccc1C(=O)N=S(C)(=O)c1ccccc1,0,0.21176457,13465 -127823,CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(F)cc2)c1,0,0.20876229,13674 -127868,CC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.24271823,11606 -127871,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.19717194,14417 -127875,Cc1cc(OCC(=O)c2cccc(C(F)(F)F)c2)n2cnnc2n1,0,0.27672458,9862 -127903,O=c1[nH]c2ccccc2nc1-c1ccc(Cl)cc1,0,0.6738218,1324 -127909,COC(=O)c1cnc2c(c(C)nn2C)c1OC,0,0.25657684,10864 -127925,COc1c(C(=O)NNC(=O)c2ccccc2Cl)csc1Br,0,0.31583354,8236 -127953,Cc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.7234781,911 -127962,Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(Cl)cc1,0,0.5452293,2838 -127968,CC(C)(C)N/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1,0,0.40462154,5447 -127972,CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1,0,0.1972698,14409 -127981,CC1CN=C(Nc2ccc(F)c(Cl)c2)S1,0,0.18738477,15120 -127999,CC(=O)Nc1nc(C)c(Oc2ccc(Cl)cc2)c(=O)[nH]1,0,0.37082046,6366 -128002,Cc1cc(C(=O)NNc2ccccc2F)no1,1,0.27796128,9809 -128003,O=C(NNc1ccccc1F)C1CCC1,0,0.16535169,16739 -128007,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N(C)C,0,0.51350796,3294 -128012,Cc1nc(-c2nc(C(=O)NNS(C)(=O)=O)cs2)cs1,0,0.18702823,15154 -128021,COCc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1,0,0.29691955,9005 -128048,COC(=O)C/C(N)=C(\C#N)C(=O)OC,0,0.23211274,12195 -128049,COc1ccc(-n2c(=S)[nH]c(=O)c3cccnc32)cc1,0,0.38035563,6099 -128051,CN(C)c1cccc2cccc(N(C)C)c12,0,0.36240453,6624 -128064,Cc1cc(C(=O)O)n(C(C)(C)C)n1,0,0.08735584,22023 -128070,N/C(Cc1nc(-c2ccc(Cl)cc2)cs1)=N/O,0,0.2999294,8873 -128080,CCOC(=O)C(c1ccccc1)C(Nc1ccccc1)c1ccccn1,0,0.22312406,12752 -128089,O=C(NCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1,0,0.08311825,22216 -128096,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(F)c2)cc1,0,0.41694558,5156 -128098,Cc1noc(C)c1-c1nnc(-c2ccc(OC(F)(F)F)cc2)o1,0,0.40043825,5579 -128112,Cn1nc(C(F)(F)F)cc1C(=O)O,0,0.090832375,21841 -128117,O=C1NCCC/C1=N/Nc1cc(F)ccc1F,0,0.2554264,10920 -128118,CC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1,0,0.17158592,16273 -128150,O=C(NNc1ncccc1-n1cccc1)c1ccc(Cl)cc1,0,0.250043,11206 -128158,CNC(=S)N1CCc2sccc2C1C,0,0.225664,12589 -128191,CCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N,0,0.3268785,7799 -128197,CCOC(=O)/C(C#N)=C/Nc1cc(F)ccc1C,0,0.29707837,8994 -128200,COC(=O)CNC(=O)CSc1ccccn1,0,0.13469057,19000 -128213,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F,0,0.5817389,2348 -128216,COC(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2n1CCS2,0,0.6781022,1293 -128226,CC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1,0,0.43578148,4752 -128240,CO/N=C1\CCn2c1c(C)c1ccccc12,0,0.3850751,5950 -128249,CN(C)C(=O)Oc1noc2cc(Cl)ccc12,0,0.20615081,13844 -128271,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)C,0,0.39040932,5826 -128274,COC(=O)c1cc(OC)nc2ccc(Br)cc12,0,0.35099855,6968 -128280,COc1ccc(C2c3ccsc3CCN2C(=O)NC(C)(C)C)cc1,0,0.39476305,5711 -128299,Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br,0,0.18303147,15457 -128305,COc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,1,0.68881536,1204 -128344,O=C(Nc1ccc(F)c(Cl)c1)c1nsc(Cl)c1Cl,0,0.4957865,3575 -128355,Cc1ccccc1C(=O)NNc1ccc(-c2csnn2)cc1,1,0.39761478,5648 -128363,COC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1,0,0.1512552,17742 -128371,N#CCC(=O)NNC(=S)NC1CCCC1,0,0.26082894,10637 -128373,CCN(CC)C(=S)Oc1ccc(Cl)cc1Cl,0,0.2982042,8947 -128374,N#C/C(=C\c1cccs1)C(=O)c1ccccc1Cl,1,0.6078624,2046 -128376,CC(C)(C)C(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1,0,0.1980641,14364 -128403,CN(C)c1ccncc1C(=O)Nc1ccc(F)cc1F,0,0.21669453,13134 -128410,Cc1ccc2ncnc(Oc3ncccc3NC(=O)C(C)(C)C)c2c1,0,0.5261761,3081 -128416,O=[N+]([O-])c1ccccc1CSc1ccccn1,0,0.2338374,12078 -128420,Cc1noc(C)c1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1,0,0.34353387,7217 -128437,CNC(=O)n1cc(Br)c(/C=N\OCc2ccccc2C)n1,0,0.3023069,8782 -128439,COC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-],0,0.16251403,16954 -128440,Clc1cccc(Cl)c1-c1noc(-c2ccno2)n1,0,0.26128235,10613 -128452,N/C(Cc1nc(-c2ccc(F)cc2)cs1)=N\O,0,0.25441295,10974 -128456,COCCCNC(=S)N/N=C/c1ccc(OC)cc1,0,0.26115578,10620 -128463,COc1ccc(OC)c(C(=O)c2ccc(Cl)cc2)c1,0,0.5284905,3058 -128473,CC1CC(NC2=NCCS2)CC(C)(C)C1,0,0.19161578,14817 -128475,Cc1ccc(NC(=S)Nc2ccccn2)c(C)c1,0,0.16306558,16917 -128501,CSc1nc2c(C)c(C)c(C)c(C)c2[nH]1,0,0.6781283,1291 -128502,O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F,0,0.13909736,18638 -128516,CC(=O)/C(N=Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C)=C(\C)O,0,0.34481928,7167 -128524,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccco1,0,0.34457207,7174 -128531,CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O,0,0.715078,984 -128533,NC(=S)Nc1cc(Cl)ccc1Cl,0,0.35157102,6949 -128556,Cc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.5989938,2162 -128571,CCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1,0,0.31070262,8447 -128586,Nc1ccccc1-n1cccc1,0,0.27775353,9818 -128593,COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.6608345,1450 -128604,NC(=S)c1c(Cl)cc(C(F)(F)F)cc1Cl,0,0.4284735,4918 -128607,CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(-c2ccccc2Cl)n1,0,0.54502773,2840 -128614,Cc1ccc(-c2nn[nH]n2)cc1Cl,0,0.19201747,14788 -128631,CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.54338914,2861 -128633,Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1,0,0.6174054,1951 -128668,Cc1snnc1C(=O)NC(=S)Nc1ccccc1,0,0.2196633,12966 -128683,CC(C)(C)C(=O)Nc1c(Cl)cccc1OC(F)(F)F,0,0.3004841,8855 -128714,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccccc1F,0,0.49037018,3674 -128726,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc2c1OCC2,0,0.55221486,2731 -128731,NCCCC[C@H]1CNC(=O)C(=O)N1CC1CCCCC1,0,0.15161626,17717 -128773,CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)C/C2=N/O,0,0.20637096,13830 -128780,CCN(CC)S(=O)(=O)c1ccc(-c2csc(C)n2)s1,0,0.15971963,17156 -128788,OC(CNCc1ccccc1)c1ccccc1,0,0.29983026,8876 -128794,O=C(CN1CCc2ccccc21)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O,0,0.24274537,11604 -128858,Cc1cc(-n2cnc(-c3cn(C)nc3C)n2)no1,0,0.28645355,9435 -128861,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccc(F)cc1,0,0.5611538,2612 -128862,Cc1onc(-c2ccccc2Cl)c1C(=O)c1ccccc1,0,0.51508033,3267 -128873,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.26474681,10423 -128881,O=C(Nc1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.23273525,12154 -128890,CCOC(=O)C(=CNc1cc(C)ccc1[N+](=O)[O-])C(=O)OCC,0,0.32341787,7934 -128900,Cc1cc(C)n(-c2ccccc2C#N)n1,0,0.18192641,15547 -128901,Cc1c(C)c(C)c(CN2CCSCC2)c(C)c1C,0,0.5449927,2841 -128956,N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1,0,0.4515156,4405 -128979,CC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1C,0,0.5869378,2294 -128981,CC1SCC(=NOCc2ccccc2)CS1,0,0.339801,7341 -128984,Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)n1,0,0.5224135,3127 -128998,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1,0,0.2967116,9015 -129002,NNC(=O)CSc1nc(-c2ccccc2)cn1-c1ccccc1,0,0.3841381,5978 -129019,CCOC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C)nn2c1=O,0,0.4254235,4986 -129033,Clc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1,0,0.42968562,4894 -129062,O=C(c1ccccc1)n1ccc(-c2cccs2)n1,0,0.18759383,15103 -129064,c1ccc2c3c([nH]c2c1)C1(CCNCC1)NCC3,0,0.28518075,9492 -129078,Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(C)o1,0,0.43267658,4821 -129083,COc1cccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)c1,1,0.3275245,7776 -129092,CCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(SC)c1,0,0.4038069,5477 -129112,O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1Cl,0,0.5614143,2611 -129115,Cc1cccc(C)c1NC(=O)C(C)N1CCCCC1,0,0.114380956,20459 -129117,O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.56436026,2560 -129120,O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCN(Cc2ccccc2)CC1,0,0.36063257,6666 -129128,COc1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C,0,0.26709846,10313 -129134,C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](C)NC(=O)OCc2ccccc2)o1,0,0.19821438,14361 -129149,Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccnc2)c1,0,0.37064192,6371 -129164,Cc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1,0,0.23532723,11987 -129185,O=S(=O)(NNc1nccc(C(F)(F)F)n1)c1cccc(Cl)c1Cl,0,0.4205063,5088 -129197,Cc1onc(-c2c(F)cccc2Cl)c1C(O)c1ccc(F)cc1,0,0.5641553,2563 -129219,O=C(c1ccc(Cl)cc1Cl)N1CCSCC1,0,0.15736112,17313 -129236,COC(=O)c1cccc(NC(=O)NC(=O)c2ccccc2Cl)c1,0,0.23381643,12080 -129240,CC(C)(C)C(=O)Nc1ccc(-c2cnco2)cc1,0,0.2952013,9075 -129246,Cc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O,0,0.1584669,17233 -129262,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1,0,0.466264,4126 -129283,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,0,0.7200028,941 -129284,CC1SCC(NC(=O)c2ccccc2Cl)CS1,0,0.26968244,10223 -129299,CSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1,0,0.14189312,18425 -129311,C/C(=N\O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.32572535,7854 -129321,CNC(=O)O/N=C(\C)Cc1nnn(-c2cc(C)on2)n1,0,0.09955057,21393 -129343,CCc1ccc(C(=O)O)cc1,0,0.16365163,16856 -129392,O=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1,0,0.29773661,8962 -129433,CN(NC(=O)c1ccccc1F)c1ncccc1[N+](=O)[O-],0,0.2473594,11335 -129453,CCc1ccnc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1,0,0.24538535,11451 -129460,CCOC(=O)C(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1,0,0.35747987,6768 -129469,O=[N+]([O-])c1cccnc1Oc1ccc(C2SCCS2)cc1,0,0.41433695,5221 -129474,Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cccc1Cl,0,0.28385225,9552 -129489,S=C(NCc1ccco1)Nc1cccc(Cl)c1Cl,0,0.40507606,5437 -129501,Cc1cccc(C)c1NC(=S)NC(C)(C)CO,0,0.10100407,21288 -129502,O=C(O/N=C1/CCCc2occc21)c1ccc(Cl)cc1Cl,0,0.52131563,3151 -129535,O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1,1,0.62693805,1834 -129541,O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1,0,0.34337592,7222 -129545,CC(Oc1ccc(Cl)cc1Cl)/C(N)=N/O,0,0.32382417,7919 -129559,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2)CC1,0,0.081519805,22274 -129564,Clc1cc(Cl)cc(CN2CCSCC2)c1,0,0.29751846,8974 -129573,CCOC(=O)C1CCN(C(=O)c2cccnc2Oc2ccccc2)CC1,0,0.06904766,22783 -129593,CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccc(C(C)(C)C)cc2)on1,0,0.5466454,2817 -129594,COc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)cc1OC,0,0.43600893,4747 -129597,COC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1N1CCOCC1,0,0.2236215,12727 -129627,Cc1cccc(-c2nc(N)nc(N)n2)c1,0,0.43352297,4804 -129632,COc1cc2c(cc1OC)C(c1ccccc1)CC2=O,0,0.5428895,2867 -129652,O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.3535794,6897 -129661,COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F,0,0.39209297,5774 -129664,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.5502104,2757 -129690,CC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1,0,0.21833734,13039 -129704,COC(=O)/C(C#N)=C/N(C)C,0,0.44016394,4655 -129730,N/C(=N\O)c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1,0,0.41632554,5171 -129746,CCCCNC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.23065995,12291 -129764,Cc1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1,0,0.48311478,3811 -129767,O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1ccc(Cl)cc1Cl,0,0.3428241,7244 -129795,CS/C(=C\C(=O)c1ccco1)Nc1ccccc1Cl,0,0.27621466,9884 -129830,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O,0,0.18081418,15633 -129843,Cc1ccc(F)cc1NC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1,0,0.11004886,20725 -129850,COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2cc1OC,0,0.50112927,3487 -129874,Cc1onc(C(=O)NN)c1-c1csc(COc2ccccc2)n1,0,0.40978524,5326 -129922,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1cccc(Cl)c1,0,0.18627442,15218 -129923,CC(C)n1c(=S)[nH]c2cc(Cl)ccc21,0,0.29442585,9110 -129960,O=C1OCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc21,0,0.38459826,5967 -129961,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)c1,0,0.35489398,6853 -129980,CCOC(=O)C(=CNNc1ccsc1C(=O)OC)C(=O)OCC,0,0.5258609,3086 -130028,CCCn1c(=O)c(Br)cn(-c2ccccc2C)c1=O,0,0.34909514,7031 -130035,COc1ccc2oc3ccccc3c(=O)c2c1,0,0.5599251,2629 -130056,Cc1cccc(C)c1NC(=S)N1CCOCC1,0,0.07003916,22744 -130075,COc1cccc(/C=N/n2cnc3c(cnn3-c3ccccc3)c2=O)c1,0,0.59198076,2235 -130076,Cn1nc(NC(=O)C(C)(C)C)c2c(F)cccc21,0,0.13355286,19083 -130080,O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.31321356,8339 -130089,O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1C(F)(F)F,1,0.3841169,5979 -130091,O=C(O)CSCC(=O)NCc1csc2ccc(Cl)cc12,0,0.14326334,18333 -130094,COC(=O)c1cc2c(C)nn(C)c2s1,0,0.21700263,13119 -130112,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)CC1,0,0.09406079,21678 -130157,COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C,0,0.107596435,20894 -130162,COC(=O)c1ccc2nccnc2c1,0,0.18170467,15571 -130184,CCOC(=O)c1nnn2c3ccccc3c(=O)n(C)c12,0,0.20459533,13937 -130199,FC(F)(F)Oc1ccccc1-c1nnc(-c2cccc(C(F)(F)F)c2)o1,0,0.47722724,3929 -130254,Cc1cc(-c2nnnn2-c2ccc(F)cc2)no1,0,0.2706368,10173 -130266,O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccc1,0,0.16791502,16539 -130275,N/C(COc1cccc(Cl)c1)=N\O,0,0.16999303,16388 -130285,Cc1cccc(NC(=S)NC2CC3C=CC2C3)c1,0,0.41504207,5203 -130294,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl,0,0.17432,16062 -130298,CCOC(=O)c1nnc2cc(C)nn2c1C,0,0.16546825,16731 -130299,CS(=O)(=O)c1[nH]nc(-c2cccc(Cl)c2)c1C#N,0,0.48764354,3726 -130331,CCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C,0,0.30708507,8599 -130332,Cn1nc2c3ccccc3n(Cc3ccccc3)c2nc1=S,0,0.64201194,1652 -130334,FC(F)(F)c1cccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)c1,0,0.39944923,5604 -130352,CCNC(=S)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,1,0.37352672,6277 -130354,Cc1cc(C)n2ncc(/C(N)=N/OC(=O)Nc3ccc(Cl)cc3)c2n1,0,0.42410347,5008 -130360,CCOC(=O)/C(C#N)=C/Nc1cc(C(C)(C)C)sc1C(C)=O,0,0.4721001,4023 -130396,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COCC(=O)O,0,0.32043126,8045 -130423,Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2ccccc2)c1C,0,0.3681377,6450 -130438,O=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1,1,0.89928514,92 -130446,COc1cc(NC(=S)N2CCOCC2)c(OC)cc1Cl,0,0.118049406,20217 -130454,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1[nH]ncc1Br,0,0.28378272,9556 -130467,Clc1cccc(Cl)c1-c1noc(CN2CCOCC2)n1,0,0.1806238,15648 -130469,CN(C)/C(=N\O)c1c(Cl)cccc1Cl,0,0.36740518,6472 -130470,O=C(Cc1nn[nH]n1)Nc1ccc(F)cc1F,0,0.07133134,22708 -130472,O/N=C1\CCSc2ccc(F)cc21,0,0.27383295,10008 -130503,CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccccc1Cl,0,0.15221368,17672 -130504,Cc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1,0,0.3197191,8080 -130507,O=[N+]([O-])c1ccc(Oc2cccnc2)nc1,0,0.15068357,17782 -130515,CC(=O)NNC(=O)c1csc(-c2csc(C)n2)n1,0,0.17446274,16053 -130516,COc1ccc(-n2nc(C)c3onc(C)c3c2=O)cc1,0,0.3219391,7990 -130534,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)c(Cl)c1,0,0.34109008,7301 -130538,Cc1cc(NC(=O)c2ccccc2)n(C(C)(C)C)n1,0,0.19068468,14885 -130563,Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])n1,0,0.38980347,5845 -130588,COc1cc(C2CC(=O)N(c3ccc(C)cc3)C(=O)C2)cc(OC)c1OC,1,0.3442923,7189 -130616,Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O,0,0.49134573,3658 -130631,O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1Oc1ccc(Cl)cc1,0,0.699478,1106 -130636,COC(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.17336535,16139 -130653,O=S(=O)(CC(O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.37227386,6317 -130659,Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12,0,0.39154255,5788 -130664,O=S(=O)(Cc1ccccc1)C1CCCCC1O,0,0.2559376,10897 -130667,Cc1cc(/C(N)=N/OC(=O)c2cccc(Cl)c2)no1,0,0.26751077,10295 -130678,COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O,0,0.7856619,538 -130683,Cc1nn(-c2ccccc2C(F)(F)F)c(=O)c2noc(C)c12,0,0.35721633,6777 -130712,Cc1ccc(C(=O)NC2CCCCNC2=O)cc1,0,0.104067095,21116 -130716,CCOC(=O)N1CCc2c(sc(NC(=O)CN(CC)CC)c2C#N)C1,0,0.3644407,6569 -130753,CCOC(CC(=O)NNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)OCC,0,0.19561139,14527 -130763,CSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1,0,0.40044525,5578 -130783,CSCC(O)Cn1[nH]c(=O)c2cc(Cl)c(Cl)cc2c1=O,0,0.47213316,4022 -130794,CCCCC#Cc1cncc(C(=O)NN)c1,0,0.3440047,7197 -130799,O=C(NCc1ccccc1Cl)c1ccc2nnsc2c1,0,0.2021909,14087 -130802,C#CCOC(=O)Nc1cnccc1C(F)(F)F,0,0.1909272,14868 -130810,CC(=O)Nc1ccc(Br)c(Cl)c1,0,0.24243405,11623 -130815,N/C(=N\OC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1,0,0.29270786,9180 -130821,COc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1,0,0.45981655,4243 -130833,COc1ccc(CC(=O)Nc2ccccc2N2CCCCC2)cc1OC,0,0.317029,8186 -130840,Cc1ccc(SCc2noc(-c3c(C)noc3C)n2)cc1,0,0.39905065,5613 -130847,CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F,0,0.7172952,964 -130872,Cc1c(C)c(C)c(CN2CCCC2)c(C)c1C,0,0.5261081,3082 -130886,O=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1,0,0.22442375,12685 -130909,COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccccc1,0,0.3515031,6951 -130919,COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C,0,0.20393796,13974 -130929,O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12,1,0.6996968,1104 -130945,CC1(C)Cc2cccc(C(=O)Nc3ccc(F)cc3F)c2O1,0,0.4561557,4312 -130968,Cc1ccccc1/C=N/N=C1/NC(=O)CCS1,0,0.40837133,5363 -130974,CN1N=C(C(C)(C)C)CSC1=Nc1ccc(F)cc1,0,0.38007754,6105 -130984,COC(OC)C(C)NC(=O)NC(=O)c1ccccc1Cl,0,0.122230716,19933 -130995,CC(C)(C)C(=O)NNC(=O)c1cc2sccc2s1,0,0.25974572,10695 -130999,CCCCOC(=O)c1nnc(-c2ccccc2)o1,0,0.17175393,16255 -131004,Cc1nn(-c2ccccc2)nc1CNC(=O)CC(C)(C)C,0,0.18336082,15436 -131034,Cc1ccc(C(=O)NC2CCCCNC2=O)cc1C,0,0.112930685,20543 -131052,C/C(=N\OCC(=O)O)c1ccc(Cl)cc1,0,0.20995225,13587 -131059,Cc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.447931,4483 -131076,CCOC(=O)N/N=C1\CC(C)S(=O)(=O)c2ccc(Cl)cc21,0,0.23839441,11818 -131077,N#C/C(=C\c1ccc(F)cc1F)S(=O)(=O)c1ccccn1,0,0.48511565,3777 -131087,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)no1,0,0.084563844,22159 -131090,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.17648526,15914 -131093,COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1,0,0.35592875,6819 -131099,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2cccc(Cl)c2)cn1,0,0.4230991,5030 -131104,Cc1nc(-c2noc(-c3cccc(Cl)c3)n2)c(C(F)(F)F)o1,0,0.40679115,5406 -131121,COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.3697278,6400 -131137,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)c(Cl)c1,0,0.32681647,7803 -131139,CC(C)(C)C(=O)OCc1nc(-c2ccc(Cl)cc2)cs1,0,0.33623222,7463 -131146,FC(F)(F)c1cccc(OCc2noc(-c3ccsc3)n2)c1,0,0.27965865,9728 -131149,CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.32851574,7739 -131177,Cc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.39886367,5621 -131189,Cc1cc(C)cc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1,0,0.47151732,4036 -131191,O=C(Nc1ccccc1F)N1CCCC1c1cccnc1,0,0.14216019,18408 -131197,N/C(=N\O)c1ccc(Cl)cc1Cl,0,0.37656137,6203 -131225,COc1ccccc1CCn1cc(C#N)c(=O)[nH]c1=O,0,0.2285501,12428 -131228,O=C(NC(=S)Nc1ccccc1)c1cncc(C#Cc2ccccc2)c1,0,0.39905778,5611 -131242,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1,0,0.49574533,3577 -131267,Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc12,0,0.41981342,5107 -131289,Clc1ccc(OCc2noc(-c3ccsc3)n2)c(Cl)c1,0,0.32669348,7808 -131308,Cc1cc(C)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,0,0.65953183,1466 -131310,NC(=NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cn1,0,0.21608669,13178 -131321,CCCc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1,0,0.16113843,17060 -131343,COc1cc2c(cc1OC)C(C)N(C(=O)c1nccnc1C(=O)O)CC2,0,0.15337265,17597 -131347,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccccc1,0,0.13825145,18704 -131356,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cccc(Cl)c2)c1,0,0.24681973,11368 -131371,CCOC(=O)c1cc(NC(=O)CCC(=O)O)ccc1N1CCCCC1,0,0.1631239,16912 -131378,N/C(=N\NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccn1,0,0.24238983,11625 -131390,CCCc1nc(SC)[nH]c(=O)c1C,0,0.14223981,18404 -131406,CCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O,0,0.12539998,19688 -131413,CC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.161013,17074 -131426,CC(C)(C)CC(C)(C)NC(=O)/C=C/C(=O)O,0,0.34437644,7185 -131432,O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccccc1,0,0.2648217,10420 -131462,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)s2)no1,0,0.61583334,1966 -131463,CCOC(=O)c1cnc(COc2ccc(OC)cc2)[nH]c1=O,0,0.31254926,8369 -131468,Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1,0,0.67950577,1276 -131480,Cn1nccc1-c1cc(Cl)cc(Cl)c1O,0,0.47034687,4063 -131500,O=S(=O)(Nc1cccc(-c2nnco2)c1)c1ccc(F)cc1F,0,0.3178899,8157 -131516,CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C)cc1,0,0.7205354,936 -131524,Cc1onc(-c2ccccc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1,0,0.62210876,1894 -131536,CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)[nH]c1=O,0,0.3226588,7962 -131540,CN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.3047484,8685 -131544,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.20602836,13853 -131561,O=S(=O)(Nc1ccccc1)c1ccc(-c2csnn2)cc1,0,0.355887,6820 -131573,COc1cc(OC)c(NC(=O)/C=C/C(=O)O)cc1Cl,0,0.36204797,6634 -131596,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.21326149,13356 -131626,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)n1,0,0.34858966,7043 -131643,N#CCNc1ccc([N+](=O)[O-])cc1C#N,0,0.30826813,8545 -131649,COc1cc(Nc2ncnc(N)n2)cc(OC)c1,0,0.32988217,7694 -131685,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(O)c(O)c1,0,0.15399028,17552 -131686,O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(Cl)cc1,0,0.63851506,1702 -131688,O=c1[nH]c2ccsc2c(=O)n1CCO,0,0.14106701,18484 -131710,Cc1nc(C)c(C(=O)O)c(-c2cccs2)c1C(=O)O,0,0.35441646,6868 -131727,Cc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O,0,0.33402276,7545 -131743,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.34334692,7224 -131747,O=C(O)/C=C/C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.5090344,3368 -131760,N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1,0,0.5997561,2158 -131762,Nc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1,0,0.2582661,10759 -131763,O=C(COC(=O)C(O)C(O)C(=O)OCC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,0,0.37607315,6213 -131771,Cc1nnc(Nc2ccccc2F)s1,0,0.11588785,20362 -131775,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(Cl)c4)CC3=O)sc2n1,0,0.48159575,3849 -131789,COc1ccc(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,1,0.8870813,123 -131793,COc1cc2c(cc1OC)C(C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2,0,0.85128945,239 -131811,O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.79650307,488 -131836,NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12,0,0.6615845,1441 -131838,NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N,1,0.8905837,115 -131858,COCCCNC(=S)NNC(=S)Nc1ccc(OC)cc1,0,0.24331668,11568 -131890,Cc1ccc(S(=O)(=O)NCc2csc(-c3cccs3)n2)cc1,0,0.27212492,10100 -131891,Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)s2)cs1,0,0.3210704,8021 -131909,COC(C[C@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC,0,0.1990317,14304 -131923,COC(C[C@H]1O[C@@H]1[C@H](O)COCc1ccccc1)OC,0,0.19418518,14624 -131933,COC(C[C@@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC,0,0.13528773,18936 -131969,Clc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.5620012,2602 -131987,C=CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.3907665,5817 -131988,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)c1ccc(Cl)cc1Cl,0,0.5825198,2340 -131995,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2ccco2)N(C)C31,0,0.29758993,8972 -132006,Cc1nc(C(=O)NC2CCOCC2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.44518554,4542 -132019,COCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.17894325,15747 -132030,Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.7009663,1096 -132031,Cc1nc(C(=O)NCCC(C)C)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.43751946,4719 -132038,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc21,0,0.6804999,1267 -132042,CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21,0,0.44856247,4474 -132045,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(C#N)cc2)=NO1,0,0.82985514,328 -132049,C=CCNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.24068102,11712 -132069,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.09926205,21402 -132087,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.27278858,10066 -132091,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.16516241,16752 -132095,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.46138608,4216 -132101,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.13709582,18793 -132106,CCCCNc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.17539467,15992 -132107,CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.1465588,18098 -132109,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.3217449,7997 -132134,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.27996156,9717 -132142,COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1,0,0.3761694,6211 -132152,CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.3742908,6262 -132155,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.43258372,4824 -132201,CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(O)cc(OC)cc1OC,0,0.4086166,5356 -132227,O=c1ccn(Cc2ccccc2)c2ccccc12,0,0.5339156,2986 -132232,C=CC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.33152658,7639 -132239,COc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.21350552,13343 -132241,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc4ccccc4c3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.43083316,4866 -132247,Cc1ccc(F)c([C@H]2[C@@H]3C=CCC[C@@]3(C)C(=O)N2Cc2ccccc2)c1,1,0.45153946,4404 -132253,COc1ccc(C2C3C=CCC(c4cccc(-c5ccc(C)cc5)c4)C3C(=O)N2Cc2ccccc2)cc1Cl,0,0.73776555,807 -132279,COc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.8065017,432 -132285,COc1ccc(-c2ccc(N(C)C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.7676086,633 -132288,CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1,0,0.6600217,1458 -132322,CC(C)CN1CCC(=O)N(CCSc2ccc(Br)cc2)CC1,0,0.2315972,12220 -132346,CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1,0,0.323599,7929 -132351,COc1ccc(-c2ccc(N(C)C)cc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1,0,0.6409102,1669 -132363,COc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.3866664,5913 -132368,COc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.29122853,9233 -132376,C=C1CCN([C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)C(C)C)S(=O)(=O)c2ccccc21,0,0.2304031,12309 -132392,C=CCCN(C(C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.14070101,18505 -132405,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(F)cc1,0,0.73418975,831 -132413,O=S1(=O)c2ccccc2C(CCO)N1Cc1ccccc1,0,0.36762455,6467 -132435,CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.40122965,5552 -132446,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccccc1,0,0.16507497,16761 -132454,COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1Br,0,0.18046436,15656 -132474,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C,0,0.4036801,5482 -132477,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.3907274,5818 -132479,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.25149873,11144 -132488,O=C(Nc1ccccc1)Oc1ccc[nH]c1=O,0,0.18342519,15432 -132502,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0,0.32828948,7747 -132515,NCCCCNCCCN,0,0.14157705,18452 -132519,C=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C,0,0.17165564,16263 -132520,CC(C)NC[C@H](O)COc1cccc2[nH]ccc12,0,0.25946906,10704 -132553,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.44382533,4572 -132555,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1,0,0.388169,5880 -132565,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C,0,0.25758335,10803 -132566,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1,0,0.4929694,3625 -132573,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1,0,0.1690347,16454 -132589,CC(=O)Nc1cccc(O)c1,0,0.19519073,14562 -132597,CC(C)(C)NCC(O)c1ccccc1Cl,0,0.31969544,8083 -132607,CC(=O)NO,0,0.1969292,14431 -132615,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C,1,0.5110342,3331 -132627,NC(=O)NC(=O)Cc1ccccc1,0,0.12167625,19975 -132631,OCc1ccccc1O,0,0.21407905,13298 -132638,C[N+](C)(C)CC(O)CC(=O)O,0,0.18539257,15285 -132639,CCC(=O)c1c(O)cc(O)cc1O,0,0.33484015,7523 -132642,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0,0.32969832,7704 -132654,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0,0.29590517,9044 -132665,C[N+](C)(C)CC(=O)[O-],0,0.20029089,14205 -132673,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0.4226461,5039 -132694,CC(=O)Oc1cccc(O)c1,0,0.1887735,15017 -132699,CCC(=O)O[C@@]1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C,0,0.56233275,2596 -132710,NCC(=O)CCC(=O)O,0,0.14734998,18046 -132748,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,0,0.54125863,2891 -132766,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0,0.7233859,912 -132780,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,0,0.12247044,19911 -132785,O=c1[nH]cnc2nc[nH]c12,0,0.15870127,17219 -132786,OCC1O[C@H](O[C@H]2C(O)C(O)C(O)O[C@@H]2CO)C(O)C(O)C1O,0,0.22089736,12893 -132795,CC([C@H](O)c1ccccc1)N(C)C,0,0.17226307,16220 -132819,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,0,0.59720576,2181 -132828,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.5361015,2962 -132842,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,0,0.47321808,4004 -132852,CC(C)NCC(O)c1ccc2ccccc2c1,0,0.37206036,6325 -132856,COC(=O)[C@H]1[C@H]2CC3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.31293622,8351 -132861,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.19044183,14907 -132881,c1ccc2ccccc2c1,0,0.3813886,6060 -132900,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0,0.22885048,12408 -132923,N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,0,0.12480023,19732 -132933,O=C1c2ccccc2C(=O)c2ccccc21,0,0.52133924,3150 -132956,O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,0,0.44332242,4579 -132961,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1C([C@H](OC)[C@H]23)[C@]1(OC(C)=O)C2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,0,0.42953992,4899 -132968,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0,0.31200647,8390 -132974,C[N+](C)(C)CCOC(N)=O,0,0.19022979,14926 -132976,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.24967302,11229 -132981,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.20556408,13874 -132987,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.30341238,8735 -132992,N[C@H](COP(=O)(O)O)C(=O)O,0,0.13405849,19041 -133004,CCCCCCCCCCCCCC(=O)OC(C)C,0,0.2911325,9239 -133005,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.2712606,10145 -133013,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0,0.1328771,19133 -133040,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0,0.2845346,9520 -133041,CC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.28504533,9499 -133054,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0,0.1211858,19997 -133077,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,1,0.791508,520 -133087,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0,0.52096707,3158 -133092,CC(=O)NC1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N,0,0.08221231,22248 -133108,C[C@@H]1CC2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.25808597,10776 -133139,Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1,0,0.13479933,18992 -133148,CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.19546042,14537 -133166,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O,0,0.7632356,662 -133170,O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-],1,0.18245268,15508 -133195,CNC[C@H](O)c1ccc(O)c(O)c1,0,0.17214575,16228 -133196,CC(C)(CO)[C@@H](O)C(=O)NCCCO,0,0.21088156,13519 -133210,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,0,0.15695783,17338 -133225,CC(O)(P(=O)(O)O)P(=O)(O)O,0,0.19961916,14259 -133230,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0,0.4742752,3984 -133262,NC[C@H](O)c1ccc(O)c(O)c1,0,0.18096714,15621 -133269,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0,0.123693734,19818 -133306,CCNC(C)Cc1cccc(C(F)(F)F)c1,0,0.24809319,11289 -133313,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0,0.3779656,6171 -133347,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,0,0.2009033,14165 -133382,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,0.110787466,20678 -133399,CC(=O)Nc1ccc(CC(=O)O)cc1,0,0.14129427,18468 -133414,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,0,0.5251612,3092 -133432,O=C(OC1CN2CCC1CC2)c1ccccc1,0,0.19285421,14727 -133438,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0,0.23392598,12072 -133441,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,0,0.19555317,14531 -133459,CC(NNC(=O)c1ccccc1)c1ccccc1,0,0.18066691,15643 -133470,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,0,0.29076362,9252 -133472,CCc1ncnc2cc(OC)c(OC)cc12,0,0.30274835,8767 -133473,CCOC(=O)NC(O)C(Cl)(Cl)Cl,0,0.37713262,6192 -133476,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,1,0.74918425,745 -133486,CCOC(=S)SSC(=S)OCC,0,0.26399323,10466 -133493,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,0,0.27369568,10015 -133495,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0,0.22121508,12877 -133503,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0,0.18244997,15509 -133525,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0,0.42147595,5065 -133529,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,0,0.22260508,12784 -133535,CN1CCN(C(=O)C2CCCCC2)CC1,0,0.16242409,16962 -133544,CCCOC(=O)c1ccc(N)cc1,0,0.22592783,12571 -133550,C=C(C)C1CC=C(C)CC1,0,0.34915137,7029 -133553,COCC(C)N(C(=O)CCl)c1c(C)csc1C,0,0.6094232,2034 -133558,CCC(C(N)=O)N1CCCC1=O,0,0.1032696,21165 -133581,CC(O)CN(C)C,0,0.20449418,13943 -133584,CC(=O)O[Al]OC(C)=O,0,0.18026857,15672 -133586,CC[C@@H](C)C(N)C(=O)O,0,0.20168559,14126 -133593,Nc1ncn(C2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0,0.28464463,9515 -133604,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,0,0.3924625,5769 -133616,NC(=O)C1c2ccccc2CCc2ccccc21,0,0.25277987,11084 -133617,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0,0.252356,11104 -133619,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0,0.38167867,6053 -133624,CCCCCCCCCCC(CO)CCCCCCCC,0,0.6195122,1917 -133639,CCON=O,0,0.2303651,12313 -133655,CC(=O)NC1[C@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0,0.10521509,21057 -133658,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C,0,0.7267491,886 -133660,CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,0,0.7237496,906 -133688,CC(C)NC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.38059983,6093 -133691,Cc1ccccc1-c1nnn(CC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.15357566,17573 -133700,COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)c1,0,0.35404393,6877 -133701,CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2,0,0.47781634,3922 -133714,COc1cccc(Nc2nnc(SCC(=O)N3CCOCC3)s2)c1,0,0.063647866,22954 -133736,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1,0,0.13295056,19129 -133744,CN(C(=O)COC(=O)COc1ccc(Cl)cc1)C1CCCCC1,0,0.10135257,21262 -133756,CCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.19773223,14379 -133789,CCOC(=O)C(C(=O)OCC)C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.1982032,14362 -133849,O=C(CSc1ccc(Cl)cc1)c1ccco1,0,0.36168683,6644 -133857,CC1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1,0,0.0440983,23330 -133904,Cc1ccc2nc(-c3ccccc3)cn2c1,0,0.41878086,5123 -133930,CCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)n(CCC)c1=O,0,0.40564832,5427 -133978,COc1cc2c(cc1OC)C(c1cccs1)NCC2,0,0.44745246,4498 -134002,CCSc1nnc(Nc2ccccc2)s1,0,0.27548358,9917 -134019,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1,0,0.14469707,18235 -134058,COc1ccc(CC(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.13915402,18633 -134059,CCC(CO)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.21855551,13027 -134099,O=C(NCCOc1ccccc1)C1CCCN1C(=O)c1cccs1,0,0.14800009,17982 -134139,CC1(C(=O)O)Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C21,0,0.16977663,16412 -134149,CCNC(=O)COc1ccc(Br)cc1Cl,0,0.16669367,16628 -134150,CCOc1ccccc1C1CC(=O)NC(SCC)=C1C#N,0,0.37795958,6172 -134183,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2,0,0.22624497,12556 -134222,O=C1CN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c2ccccc2N1,0,0.19350468,14679 -134227,O=C(CNC(=O)c1ccco1)OCc1cccc(Cl)c1,0,0.18956496,14971 -134254,COc1cccc(CCC(=O)O)c1OC,0,0.15998945,17137 -134257,C/C(O)=C(\C#N)c1nnc2n1CCCCC2,0,0.15038182,17812 -134263,CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1,0,0.26284295,10533 -134266,CC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2,0,0.15747358,17304 -134274,Cc1cc(C)n2nc(SC(C)C(=O)NCc3ccco3)nc2n1,0,0.08121893,22291 -134278,Cc1cnc(NC(=O)COc2ccccc2)s1,0,0.27571365,9900 -134280,FC(F)(F)c1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.33807415,7403 -134299,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.12924321,19426 -134314,CC1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)CC(C)O1,0,0.09459407,21648 -134317,O=C1CCC(C(=O)OCc2cc(Cl)ccc2OC(F)F)N1,0,0.09552565,21594 -134331,Brc1c(CSc2nnc(-c3ccco3)o2)nc2ccccn12,0,0.28567705,9468 -134332,COC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1,0,0.2575019,10807 -134337,CCOc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.13213956,19185 -134359,COc1cc(CC(=O)Nc2ncc(C)s2)cc(OC)c1OC,0,0.5375299,2942 -134365,CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1,0,0.62265,1887 -134367,CC1CCCC(NC(=O)CSc2ncccc2C(=O)O)C1C,0,0.10620559,20994 -134378,CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1,0,0.6187372,1931 -134384,O=C(Nc1scc(-c2ccc(F)cc2)c1C(=O)O)c1ccco1,0,0.45385572,4358 -134434,O=C(O)CN1C(=O)CNC1=O,0,0.09553611,21593 -134441,COC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C,0,0.3437687,7205 -134457,COCCNC(=O)COc1cccc(Oc2ccccc2)c1,0,0.16301848,16918 -134468,COc1ccc(OC)c(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.18361309,15422 -134508,CN(Cc1cccs1)c1ncnc2sccc12,0,0.38844183,5873 -134522,Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1,1,0.25706232,10835 -134523,Cc1cnc(NC(=O)COc2ccccc2Cl)s1,0,0.33680224,7441 -134528,CN(C(=O)CSc1nc(-c2ccc(F)cc2)cs1)C1CCS(=O)(=O)C1,0,0.11313635,20528 -134537,CCn1c(CSc2nncn2-c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.48115596,3856 -134578,C=CCn1c(C)cc(C(=O)COc2nncc3ccccc23)c1C,0,0.47760868,3924 -134586,Nc1ccnn1Cc1cccnc1,0,0.18111086,15610 -134603,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.2221454,12819 -134610,O=C(c1ccc(Cl)cc1)c1nnc(-c2ccncc2)o1,0,0.31158498,8408 -134614,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1,0,0.19493473,14577 -134632,CSc1ncccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.07418713,22607 -134650,C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccccc1,0,0.11680656,20295 -134664,COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1,0,0.3495094,7017 -134713,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.29844517,8937 -134748,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.09513407,21612 -134755,COC(=O)c1cc(-c2c(C)oc3cc(O)ccc3c2=O)c(C)o1,0,0.26642412,10347 -134763,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC,0,0.12196827,19951 -134783,Cc1ccc(-n2c(C)cc3c2CCCC3=O)cc1,0,0.38335788,6008 -134791,CCCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CC,0,0.10117242,21277 -134815,CCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.09877908,21429 -134827,O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.2411335,11681 -134833,c1cncc(-c2nc(-c3cccs3)cs2)c1,0,0.41848508,5131 -134873,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCCN1CCCC1=O,0,0.05407501,23156 -134877,Cc1c(OCC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.33347538,7566 -134889,COc1cc(CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.4296016,4898 -134908,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)c1C,0,0.5603645,2624 -134916,CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19476746,14588 -134976,Cc1ccc(NC(=O)c2ccccc2O)cc1,0,0.339525,7353 -134998,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1,0,0.32777965,7761 -135012,Cc1nc(CC(=O)Nc2nc(C(C)(C)C)cs2)cs1,0,0.32733953,7782 -135018,Nc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1,0,0.36555722,6532 -135026,CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc32)c1C,0,0.4574732,4287 -135027,O=C(Cn1c(CO)nc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.4235005,5019 -135034,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.52610594,3083 -135058,CCOC(=O)CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.21323325,13358 -135061,CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1,0,0.2906348,9262 -135074,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC,0,0.16082732,17086 -135095,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2=NCCS2)cc1,0,0.1318164,19213 -135109,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2,0,0.14937177,17896 -135122,O=C(c1cn[nH]c1)c1cc(F)ccc1O,0,0.22809774,12449 -135142,Cc1csc(NC(=O)C2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)n1,0,0.11694692,20288 -135146,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12,0,0.23494832,12004 -135147,Cc1ccccc1CN(c1ccc(C(N)=O)cc1)S(C)(=O)=O,0,0.18526821,15295 -135154,CC1CCCCC1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07695831,22476 -135159,CC12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.15314575,17614 -135177,Cc1cc(NS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.16548397,16728 -135185,CCCCCN(C(=O)NC(=O)Nc1nncs1)S(C)(=O)=O,0,0.10893056,20809 -135211,COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1OC,0,0.3883796,5874 -135227,COc1cc(C(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.12660012,19601 -135269,CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.19936983,14281 -135274,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.0739908,22619 -135290,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccco1,0,0.1807666,15634 -135298,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.08447857,22163 -135313,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cn1,0,0.1678047,16548 -135365,Cc1cc(C(C)(C)C)cc(C)c1COC(=O)C1CCC(=O)N1,0,0.32021898,8057 -135398,Clc1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.30424228,8708 -135406,CCOC(=O)c1cc(-c2cccs2)nn1CCC#N,0,0.22494301,12647 -135407,Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1,0,0.07634838,22498 -135443,CCOC(=O)C1CCCN(C(=O)c2cncc(Br)c2)C1,0,0.06554142,22894 -135468,OCCSc1nc(-c2cccnc2)nc2ccccc12,0,0.44786957,4484 -135502,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3)nnc12,0,0.33235997,7607 -135506,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCOCC1,0,0.06866249,22794 -135522,CCN=C1SC(CC(=O)Nc2ccccc2)C(=O)N1CC,0,0.14343691,18319 -135552,O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.13381092,19064 -135556,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1,0,0.15407333,17544 -135568,COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc32)cc1,0,0.50074536,3496 -135581,COc1ccccc1Nc1ncnc2ccccc12,0,0.48524404,3776 -135632,OCc1nc2ccccc2n1CC(O)COc1ccccc1,0,0.34107208,7302 -135648,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1,0,0.12513848,19713 -135664,CC1CN(C(=O)c2ccccc2C(=O)c2ncc[nH]2)CC(C)O1,0,0.11484231,20434 -135670,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCO)c1,0,0.17815459,15800 -135690,COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.72214174,924 -135718,CCn1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)c2ccc(C)nc21,0,0.10710163,20935 -135733,O=S1(=O)CCN2C=Nc3sc4c(c3C2=N1)CCCC4,0,0.24668755,11374 -135735,Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(C)n1C,0,0.18120259,15603 -135737,C=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1F,0,0.111651056,20616 -135740,O=C(O)CC(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O,0,0.17693645,15883 -135753,Cc1cccc(Nc2ccccc2)c1,0,0.31681192,8201 -135757,Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1C#N,0,0.53178513,3017 -135766,CCNc1ccc(P(=S)(N(C)C)N(C)C)cc1,0,0.26553386,10393 -135777,Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CC1CCCO1,0,0.2726757,10073 -135787,Cc1noc(C)c1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.40034923,5581 -135817,COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.35655946,6788 -135853,COc1ccccc1Nc1ncccc1C(=O)O,0,0.10067255,21320 -135857,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.13979565,18588 -135858,O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1,0,0.34168813,7281 -135860,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1,0,0.21423198,13285 -135864,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2929685,9174 -135891,O=C(Nc1nc2ccccc2s1)C1CCCO1,0,0.30985424,8481 -135913,O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCOCC1,0,0.06716688,22839 -135917,Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C,0,0.6977476,1121 -135921,Cc1cc(C)n2c(SCCC(C)C)nnc2n1,0,0.15609817,17404 -135924,c1ccc(-c2[nH]ncc2-c2nc3ccccc3[nH]2)cc1,0,0.7181991,957 -135933,O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.26046127,10649 -135948,CC(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1,0,0.11557152,20382 -135958,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.1305277,19316 -136013,O=C(O)C1(c2ccc(Cl)cc2)CCC1,0,0.30715498,8596 -136017,O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.089496076,21922 -136038,Cc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1,0,0.2949962,9083 -136059,COP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C,0,0.37492076,6242 -136073,COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC,0,0.8234444,359 -136081,CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3,0,0.21202163,13442 -136087,Cc1noc(C)c1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N,0,0.49224597,3641 -136112,COCCn1c(-c2ccc(-c3ccccc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,1,0.6128209,1993 -136119,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.13120139,19260 -136132,CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O,0,0.43635944,4743 -136135,O=C(Cc1cccs1)NCc1ccccc1,0,0.21264192,13396 -136232,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O,0,0.29022008,9270 -136258,Cc1ccccc1Nc1nc(N)nc(COC(=O)C(NC(=O)c2ccco2)C(C)C)n1,0,0.2845764,9517 -136274,Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.29873276,8919 -136287,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(N)=O,0,0.12428999,19769 -136324,CCOC(=O)c1[nH]nc(N)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.18998589,14939 -136329,C=CCn1c(SCC#N)nc2ccccc2c1=O,0,0.38586685,5933 -136350,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.26979798,10215 -136378,CCN(C(=O)CSc1ncn[nH]1)c1cccc2ccccc12,0,0.21267295,13395 -136392,CC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O,0,0.10111671,21281 -136406,O=C(COC(=O)c1ccncc1)NCc1ccccc1,0,0.10623574,20989 -136415,COCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.13079114,19293 -136452,Cc1cc2ncn(-c3nnnn3-c3ccccc3)c2cc1C,0,0.44488597,4545 -136464,NC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.29719386,8989 -136478,CCCn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)n[nH]c1=O,0,0.08197778,22256 -136488,Cc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12,0,0.13102607,19273 -136558,CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1,0,0.48922944,3692 -136570,Cc1ccc(C)c(C(=O)CSc2n[nH]c(C(C)C)n2)c1,0,0.25397012,11008 -136574,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)O)c1,0,0.0851387,22136 -136576,CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)cc2)C1,0,0.07212302,22678 -136577,Cc1c(N=Cc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.4303639,4879 -136621,CCOC(=O)N=S(N)(=O)c1ccc(Cl)cc1,0,0.2443147,11502 -136625,CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1,0,0.34770688,7076 -136626,c1ccc(-c2nn3nnnc3c3ccccc23)cc1,0,0.3569299,6781 -136664,Cc1ccc(NC(=O)CNc2cccc(C)c2C)c(C)c1,0,0.3903451,5828 -136687,Cc1cccc(N=C2NC(=O)CS2)c1,0,0.26615703,10364 -136705,O=C(COC(=O)Cc1cccs1)Nc1ccccc1,0,0.07254057,22664 -136712,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.19211918,14779 -136813,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.11923913,20140 -136863,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10732376,20918 -136864,CCOC(=O)C1CCCN(C(=O)COC(=O)C2=COCCO2)C1,0,0.06142825,23001 -136889,Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)no1,0,0.6388953,1694 -136897,Cn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2581059,10775 -136914,Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1,0,0.30916506,8509 -136927,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1,0,0.15761325,17294 -136928,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.19931966,14286 -136945,COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC,0,0.14185372,18431 -136989,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c(C)o1,0,0.34758875,7081 -136998,O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1F,0,0.1902488,14925 -137000,Cc1ccc(Oc2ccc(OCC(=O)NC(C)C(=O)O)cc2)cc1,0,0.16418482,16820 -137013,CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1,0,0.074571386,22586 -137027,O=C(Nc1ccccc1-c1ccccc1)c1ccco1,0,0.4444468,4556 -137036,COc1ccccc1OCCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.08380305,22181 -137054,CNC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.2207113,12907 -137055,COc1cc(NC(=O)NCc2ccncc2)cc(OC)c1OC,0,0.215291,13223 -137085,CC(=O)NC(C)C(=O)OCc1ccc(Cl)cc1Cl,0,0.1478828,17994 -137089,COc1cccc(-c2nc(CC(=O)O)cs2)c1OC,0,0.19011222,14934 -137116,COc1ccccc1NC(=O)C(C)Sc1nnnn1C,0,0.10242709,21209 -137117,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Br)CC1,0,0.17473146,16031 -137121,O=C(NCCO)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.088646434,21963 -137146,CN1C(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O,1,0.2135518,13341 -137223,O=C(Nc1nccs1)c1cnccn1,0,0.19335529,14690 -137227,Cc1ccc(C(N)=S)c(C)c1,0,0.19585657,14503 -137238,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1,0,0.35738012,6771 -137305,Cc1nn(CCC#N)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.3077017,8569 -137337,CC1Cc2ccccc2N1C(=O)COc1nc2ccccc2nc1N1CCOCC1,0,0.4998639,3511 -137342,COc1ccc(Cl)cc1NC(=O)COC(=O)CCNC(C)=O,0,0.05198242,23199 -137359,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCOC)c2C)n1,0,0.17089419,16330 -137374,O=S1(=O)NC2CCCCCN2c2ccc(F)cc21,0,0.22586648,12576 -137386,CC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl,0,0.13928558,18625 -137394,Cc1cccn2c(N)c(-c3ccccc3)nc12,0,0.5073879,3395 -137404,CSc1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.14466034,18238 -137439,Cc1ccccc1OCc1nnc2c3cnn(C)c3ncn12,0,0.2927062,9181 -137443,CCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1,0,0.345189,7160 -137526,COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC,0,0.05080453,23222 -137529,O=C(COC(=O)C1=COCCO1)NCCCc1ccccc1,0,0.07172158,22699 -137537,O=C(CSc1ncnc2ccccc12)NCc1ccco1,0,0.21637811,13158 -137552,Cc1cc(C)n2cc(CSc3nnnn3-c3ccc(Cl)cc3)nc2n1,0,0.51678896,3230 -137554,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCc1cccnc1,0,0.08791715,21997 -137565,CCOC(=O)c1c(N)sn(-c2ccccc2C)c1=S,0,0.47721884,3931 -137582,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.12538552,19690 -137613,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1NC(=O)c1ccco1,0,0.22698215,12508 -137615,COC(=O)c1ccc(CSc2nnc(Nc3ccccc3OC)s2)o1,1,0.5149227,3271 -137628,COCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O,0,0.2111037,13502 -137640,CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1,0,0.1871196,15149 -137676,CN(C)/C=N/c1sc2c(c1C#N)CCC2,0,0.3112427,8420 -137720,Cc1ccc(NC2=Nc3ccccc3CS2)cc1,0,0.4606227,4228 -137731,Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F,1,0.5709912,2481 -137757,Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1,0,0.57927465,2379 -137778,CC(C)(C)NC(=O)NC(=O)COc1ccccn1,0,0.14787859,17995 -137784,CC(C)NCC(O)COCc1ccc(Cl)cc1,0,0.30107522,8831 -137809,CCCCn1nc(C(=O)O)ccc1=O,0,0.051650908,23206 -137841,CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1,0,0.33895507,7374 -137852,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.1455045,18164 -137866,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.22585864,12579 -137902,Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.13268188,19146 -137909,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccnc1,0,0.24832714,11278 -137929,Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.0916093,21802 -137934,Clc1c(-c2nnc3n2CCCCC3)sc2ccccc12,0,0.32093078,8027 -137945,Cc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.43555146,4758 -137946,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCO2)c1,0,0.17028868,16369 -137959,COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC,0,0.16607465,16680 -137972,Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1,0,0.2712371,10146 -137979,CC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.14186469,18430 -138000,O=C(O)c1cc2c(s1)-c1ccccc1OC2,0,0.26763228,10290 -138004,Cc1ccc(C)c(Oc2nnnn2-c2ccccc2)c1,0,0.44071382,4645 -138028,CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,1,0.69916195,1108 -138072,CCCc1cc(=O)[nH]c(SCC(=O)N(Cc2ccccc2)C(C)C)n1,0,0.13781117,18729 -138086,CCCCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCOCC1,0,0.13114998,19266 -138088,Fc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1,0,0.43308568,4811 -138097,CC(C)(C)NC(=O)NC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.081396505,22278 -138118,COc1ccc(OC)c(-n2c(SCC(C)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.07492759,22566 -138122,COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1,0,0.2426688,11610 -138143,COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.4691819,4086 -138148,CC(=O)N=c1sc(C(C)(C)C)c(C)n1C,0,0.32254803,7966 -138158,O=C(CN1C(=O)c2ccccc2C1=O)N1CCCCC1,0,0.0935733,21701 -138191,CCN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14614001,18124 -138228,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.20805056,13725 -138230,O=C(OCc1nnc(-c2ccccc2)o1)c1ccco1,0,0.14295664,18355 -138237,Nc1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.093983196,21682 -138242,NC1=NC(c2ccc(Cl)cc2)n2c(nc3ccccc32)N1,0,0.71228117,1001 -138244,Cc1cc(=O)oc2cc(N)ccc12,0,0.38105062,6076 -138245,Cc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)[nH]c2c1,0,0.26264897,10539 -138264,COCc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)oc2ccccc12,0,0.43353817,4803 -138272,CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21,1,0.21794099,13065 -138314,CCc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1,0,0.11502066,20416 -138339,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)cc1,0,0.2050893,13906 -138371,CN(CCc1ccccn1)S(=O)(=O)c1ccccc1F,0,0.12519057,19707 -138409,COc1ccc(OCCN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1,0,0.29116276,9236 -138412,COC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F,0,0.26086995,10634 -138438,CSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C,0,0.09031856,21871 -138443,Cc1c(C(=O)O)oc2c1ccc1ccccc12,0,0.37141144,6349 -138491,CN(C)CCCNc1oc(-c2ccccc2)nc1C#N,0,0.28779215,9375 -138512,COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1,0,0.3654572,6537 -138531,O=C(COc1ccc(F)cc1Br)N1CCc2ccccc21,0,0.36397952,6579 -138546,COc1ccc2c(Cl)c(-c3nnco3)sc2c1,0,0.44771057,4489 -138570,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20500343,13911 -138603,CCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.40861195,5357 -138605,Cc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1,0,0.4227471,5038 -138613,Cc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C,0,0.18581143,15253 -138653,Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccc(Cl)cc21,0,0.18391985,15399 -138658,CCOCCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.13328005,19103 -138659,CSc1c(CC(=O)NCCO)n(C)c2ccccc12,0,0.12798446,19502 -138679,CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1,0,0.21833597,13040 -138681,Cc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,0,0.27097425,10158 -138687,CCCCN(CC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.16997269,16389 -138694,CCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.1467844,18079 -138699,CCCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.22468454,12661 -138707,CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(C)cc3)C(C)C)ccc21,0,0.10021914,21352 -138714,CCOc1ccc2[nH]c(C)c(CN3CCN(CC)CC3)c(=O)c2c1,0,0.4198978,5103 -138734,CCOCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.3448363,7165 -138762,CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.24853164,11270 -138764,CC1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.13647656,18845 -138774,CCC(CO)n1cnnc1-c1ccncc1,0,0.14729014,18049 -138775,CN(C)c1ccc(-c2nc3ccccc3n2C)cc1,0,0.50897235,3369 -138787,O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NCc1ccccc1,0,0.115973845,20355 -138793,COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)c(OC)c1,0,0.34537292,7156 -138794,Cc1nc2ncnn2c(C)c1CCC(=O)NCCC1=CCCCC1,0,0.1501725,17829 -138799,COc1ccc(CCNC(=O)CCN2C(=O)C(C)Oc3ccc(C)cc32)cc1OC,0,0.074055955,22614 -138800,Nc1cccc(-n2nncc2-c2ccccc2)c1,0,0.3881424,5882 -138804,COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1OC,0,0.37859178,6151 -138815,O=C(c1cnc2ccccn2c1=O)N1CCc2ccccc21,0,0.3022378,8786 -138820,C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cccnc1,0,0.1364149,18851 -138831,CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1,0,0.27547514,9918 -138844,CN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.093089014,21725 -138851,CN(C)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.08415969,22171 -138870,COC(=O)c1ccccc1NC(=O)Nc1cccs1,0,0.1916805,14813 -138872,CCCCN(C)Cc1c(C)[nH]c2ccc(Cl)cc2c1=O,0,0.55321074,2718 -138874,Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1,0,0.113713145,20501 -138881,COc1cc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC,0,0.17279507,16178 -138914,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.06932795,22772 -138921,C=CCc1c(C)nc2c(C(=O)O)cnn2c1C,0,0.11942063,20130 -138939,COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1,0,0.16090977,17077 -138968,CCOC(=O)CN1C(=O)C(CC)Oc2ccccc21,0,0.18996209,14942 -138978,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.46273178,4188 -138989,N#C/C=C\Oc1ccc(Cl)cc1N,0,0.5617079,2606 -139005,O=C(c1noc2c1CCc1ccccc1-2)N1CCOCC1,0,0.17869616,15762 -139035,CCn1c(=S)sc2c(=O)[nH]c(C)nc21,0,0.4013254,5548 -139109,CCCCNC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.100804985,21309 -139110,CN1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)CC1,0,0.057992727,23082 -139124,CC(=O)Nc1ccc(Cl)cc1C(=O)O,0,0.12526107,19698 -139145,CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,0,0.10885775,20815 -139160,CSc1ccc(CNc2ccccn2)cc1,0,0.23665859,11907 -139167,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccs1,0,0.10025806,21350 -139170,CCOCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OCC,0,0.12596986,19637 -139181,O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1ccccc1,0,0.3081651,8553 -139192,CCCCOc1cccc(C(=O)NCc2ccco2)c1,0,0.19686821,14436 -139206,CCOc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCCc4ccccc43)c2=O)cc1,0,0.31081066,8439 -139210,CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.13595407,18886 -139218,COCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.10673966,20962 -139228,COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1,0,0.34441614,7181 -139243,CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1,0,0.2294096,12376 -139278,CN(C)CCCNC(=O)c1ccc2[nH]c3ccccc3c2c1,0,0.2889211,9329 -139309,Cn1ccnc1SCC(=O)c1ccc(Br)cc1,0,0.19860719,14337 -139310,COc1ccccc1N(C(C)=O)C1SC(=O)N(c2ccccc2)C1=O,0,0.31504717,8262 -139322,CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC,0,0.283538,9565 -139335,Cc1cccc(NC(=O)CCn2nc(C)cc2C)c1,0,0.14453578,18248 -139350,COC(=O)c1c(C(C)=O)cnc2ccc(Br)cc12,0,0.42580432,4978 -139352,COCCN1Cc2cccc(C(=O)Nc3c(C)cccc3C)c2C1=O,0,0.1465574,18099 -139387,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)N1CCCC1,0,0.13306658,19120 -139389,COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.42097396,5079 -139393,CCOC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCN(C(=O)OCC)CC1)O3,0,0.30641675,8622 -139421,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)C(C)(C)C)CC2)cc1,0,0.2106584,13533 -139430,Clc1ccc2nc(N3CCCCC3)sc2c1,0,0.39712432,5657 -139433,Cc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.53741366,2944 -139446,COc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(C)cc43)CC2)cc1,0,0.186676,15180 -139459,CC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1,0,0.19949678,14267 -139470,CCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cn(C)c2ccccc12,0,0.35101485,6967 -139567,COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.18841644,15044 -139582,O=C(CCn1cccc1)NCCc1ccc(Cl)cc1,0,0.14745212,18034 -139592,CC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1,0,0.123932205,19799 -139623,COC(=O)C1C2C=CC3(CN(c4cccc(C)c4)C(=O)C13)O2,0,0.13564934,18908 -139631,CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.096777566,21530 -139639,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)N1CCC2(CC1)OCCO2,0,0.11825635,20209 -139651,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2,0,0.3498008,7005 -139674,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1,0,0.11195467,20601 -139681,Cc1ccc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1,0,0.115137376,20410 -139695,Cc1noc(C)c1CSc1nnc2scc(-c3ccccc3)n12,0,0.25167364,11132 -139726,Cc1ccc(C)c(N2CCN(C(=O)Cn3cccc3)CC2)c1,0,0.12833886,19480 -139729,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.18168537,15573 -139746,COCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.09928992,21401 -139769,CCOc1c(N2CCCCC2)c(=O)c1=O,0,0.22882536,12410 -139771,COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.23629709,11928 -139776,CCCN1Cc2cccc(C(=O)NCc3ccccc3)c2C1=O,0,0.18648964,15198 -139784,CCOc1ccccc1C(=O)N1CCN=C1SCc1cccnc1,0,0.25679594,10846 -139831,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18385553,15403 -139846,O=C(O)CCN1C(=O)c2ccncc2C1=O,0,0.18043156,15659 -139863,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1,0,0.29181844,9214 -139885,Cc1ccc(C2CC(c3ccccc3OC(F)F)Nc3ncnn32)cc1,0,0.33214155,7618 -139886,CCOC(=O)CNc1nc(OCC#N)nc(N2CCOCC2)n1,0,0.23941225,11770 -139894,COc1cccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)c1,1,0.72312456,916 -139898,CC(NC(=O)CC1Nc2ccccc2NC1=O)c1ccccc1,0,0.26201716,10571 -139906,CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.76713556,637 -139933,COC(=O)CN1C(=O)CSc2ncccc21,0,0.1297818,19378 -139937,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC,0,0.18570548,15267 -139948,CCc1c(C(=O)NCCc2ccc(OC)c(OC)c2)[nH]c(C)c1C(C)=O,0,0.29520997,9074 -139955,COc1ccc(CNC(=O)Nc2cccs2)cc1OC,0,0.23087423,12276 -139978,COC(=O)CNc1nc(-c2ccccc2F)nc2ccccc12,0,0.5847873,2311 -139983,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c(OC)c1,0,0.1534571,17591 -139985,Cn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.070694625,22725 -139986,CC(C)Oc1ccc2nnnn2n1,0,0.13741103,18763 -139988,Cc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1,0,0.21358314,13338 -139992,Cc1ccc(NC(=O)CCn2cccc2)cc1Cl,0,0.25090227,11166 -139998,O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.14850076,17952 -140002,Cc1ccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c(C)c1,0,0.1311821,19265 -140006,COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1,0,0.91461927,68 -140010,CC(C)(C)C1CCc2onc(C(=O)N3CCOCC3)c2C1,0,0.08635806,22074 -140014,CC1CCc2c(C(=O)NCCCN3CCOCC3)csc2C1,0,0.16867186,16487 -140017,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,0,0.19193298,14796 -140021,Cc1nnc(SCC(=O)Nc2nccs2)[nH]c1=O,0,0.09483579,21630 -140022,COC(=O)NCc1cccc(CNC(=O)OC)c1,0,0.17645185,15918 -140051,COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c(OC)c1,0,0.5071681,3399 -140053,CCOc1ccc(-n2c(SC)nc3c(c2=O)SCC3)cc1,0,0.26554057,10392 -140071,CCC(C)NC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.07059643,22727 -140078,O=C1CC(C(=O)Nc2ccccc2C(=O)O)C(c2ccccc2)O1,0,0.14485283,18214 -140110,COc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1,0,0.19869603,14326 -140114,CCOc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1,0,0.29487368,9089 -140116,CC(C)CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.062338434,22983 -140134,CCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.2552683,10929 -140143,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)nc1,0,0.19528699,14550 -140173,CCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC,0,0.09737346,21502 -140197,CCn1cc(C2=NOC(C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c(C)n1,0,0.42858288,4915 -140219,Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O,0,0.20289327,14045 -140230,CC1=CC(C)(C)Nc2ccccc21,0,0.26641473,10348 -140239,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2cccnc2)CC1,0,0.20357405,14002 -140241,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.20446016,13946 -140242,COc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.30511513,8671 -140246,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,0,0.060408134,23029 -140247,CC(C(=O)NCC1CCCO1)n1cccc1C(=O)c1ccccc1,0,0.110965274,20666 -140257,CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(CC)s2)cc1,0,0.12999544,19360 -140264,COc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1,0,0.33176607,7629 -140270,COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1,0,0.33649394,7452 -140292,CCOC(=O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,0,0.24639392,11393 -140297,CCOC(=O)/C(CCCN(CC)CC)=N\O,0,0.2128273,13386 -140314,O=C1c2cccnc2C(O)N1Cc1ccc(F)cc1,0,0.35225025,6931 -140320,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.58419436,2318 -140359,O=C(Cc1cccs1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.18072031,15639 -140382,Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.31757286,8169 -140385,O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccco1,0,0.54934305,2774 -140393,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.27370074,10014 -140402,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3C(C)CCCC3C)n2)cc1,0,0.077689305,22441 -140405,Cc1ccc(-n2cc(C(C)(C)C)[nH]c2=S)cc1,0,0.32214537,7982 -140409,COc1cccc(C2=NOC(C(=O)NC3CCCCC3)C2)c1,0,0.3283765,7744 -140419,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3ccc(OC)cc3OC)c(C)c2c1,0,0.34728563,7092 -140425,CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SC(C)C(=O)N32)ccc1OC(C)=O,0,0.12906303,19435 -140455,CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1,0,0.33678207,7443 -140509,Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12,0,0.734982,824 -140528,COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O,0,0.28085825,9675 -140550,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1,0,0.4163791,5167 -140562,Cc1cc(=O)c2cc(Cl)ccc2[nH]1,0,0.3997129,5598 -140567,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1,0,0.077594705,22445 -140576,CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1,0,0.099213034,21404 -140623,Cc1ccc(OC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.35791358,6754 -140624,COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1,0,0.2389024,11793 -140636,COC(=O)c1cn(C(=O)c2ccccc2F)nc1N,0,0.116277546,20332 -140651,COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl,1,0.4595322,4250 -140652,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc(F)cc2)cc1,0,0.14255299,18380 -140655,COc1ccc(CCNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1OC,0,0.06022607,23032 -140669,CCOc1ccc(-n2c(SCC)nc3c(c2=O)SCC3)cc1,0,0.26347274,10498 -140706,Cc1ccc(NC(=O)CNS(=O)(=O)c2cccs2)cc1F,0,0.13993058,18576 -140714,CCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.20485617,13927 -140724,CCCc1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.05796866,23083 -140764,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1,0,0.57386905,2453 -140822,Cn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.23300226,12132 -140868,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12,0,0.10797231,20869 -140882,O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1,0,0.8607187,200 -140885,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(C)c1,0,0.21318933,13361 -140889,CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.21773772,13077 -140893,COCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.1691875,16447 -140919,c1ccc(CSc2ncnn2Cc2ccccc2)cc1,0,0.4076266,5383 -140948,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.25378373,11022 -140958,Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1,0,0.634534,1743 -140984,COc1cccc(C=Nc2cc(C)on2)c1O,0,0.5170346,3225 -140996,COc1ccc(C2C(C(=O)N3CCOCC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.13606253,18877 -141000,CN1C(=O)c2ccccc2C(C(=O)NCc2ccco2)C1c1c[nH]c2ccccc12,0,0.54191047,2883 -141002,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3CCCCC3C)n2)cc1,0,0.0941779,21670 -141050,COc1cccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)c1,0,0.16639449,16656 -141103,CC1CCCCN1C(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.26412016,10459 -141130,COCCn1c(COc2ccc(C)cc2)nc2ccccc21,0,0.4949897,3586 -141131,COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.3494579,7021 -141143,CCOC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.24167553,11657 -141150,CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.29074603,9253 -141153,COc1ccc(C(C(=O)OCCN(C)C)c2ccccc2)cc1,0,0.3124929,8371 -141172,COc1ccc(N2CCN(C(CNC(=O)c3ccco3)c3cccnc3)CC2)cc1,0,0.19251546,14746 -141189,COc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OC,0,0.35984004,6691 -141191,CC(C)C1N(C(=O)CN2CCCC2)CCN1S(=O)(=O)c1ccccc1,0,0.1299787,19361 -141195,COc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.089015044,21946 -141206,CCCN1Cc2cccc(C(N)=O)c2C1=O,0,0.10186326,21248 -141212,CCN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.23630257,11927 -141218,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,0,0.31948924,8089 -141222,CC(C)CC(NC(=O)COc1ccccc1)C(=O)O,0,0.10874113,20824 -141242,CC1=C(C(N)=O)C(c2cccs2)n2nc(-c3cccc(Cl)c3)nc2N1,0,0.38350123,6002 -141243,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccccc2)c1,0,0.30302885,8753 -141257,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21,0,0.062230546,22985 -141290,O=C(NCCc1cn2ccccc2n1)c1ccccc1F,0,0.21359165,13336 -141305,COC(=O)C1=C(NC(=O)c2ccc(C)cc2)CCS1,0,0.21163113,13473 -141337,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1,0,0.09138494,21814 -141338,CCN1CCCC1CNC(=O)Cn1cccc1C(=O)c1ccccc1C,0,0.18139786,15590 -141351,COc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.3035828,8727 -141381,COCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.09403577,21680 -141403,CCc1c(C)nc2cc(-c3ccc(OC)cc3)[nH]n2c1=O,0,0.39644095,5675 -141406,COc1ccc(Cn2c(CCC(=O)Nc3ccc(CC#N)cc3)nc3cccnc32)cc1,0,0.76486206,656 -141411,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C3CCCCC3)cc12,0,0.09758712,21492 -141421,CCN1CCN(c2ncnc3sc(C(=O)Nc4ccccc4F)c(C)c23)CC1,0,0.7343636,828 -141424,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1,0,0.517039,3224 -141430,CCc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12,0,0.16617279,16674 -141431,COc1ccc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)c1,0,0.44943795,4456 -141441,Cc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.28683013,9416 -141444,CC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.3409348,7309 -141497,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.20501232,13910 -141503,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.2625531,10544 -141507,O=C(CCS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc21,0,0.30990827,8477 -141520,Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.5027086,3464 -141523,COc1ccccc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1,1,0.7107681,1014 -141527,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)cc1,0,0.61917025,1923 -141552,O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Br,0,0.32840994,7743 -141584,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1,0,0.1726372,16191 -141609,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.6834246,1247 -141622,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.12311768,19856 -141649,CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1,0,0.29925644,8898 -141654,CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2,0,0.3624718,6620 -141672,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1,0,0.19568259,14520 -141676,O=C(Nc1ccc(Cl)cc1)c1ccsn1,0,0.34655467,7115 -141679,CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)s1,0,0.27570137,9902 -141685,Cc1cc(C)c(NC(=O)NC(=O)c2cccc(F)c2)c(C)n1,0,0.27390715,10003 -141702,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.13709524,18794 -141724,COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O,0,0.4447388,4549 -141729,CC1(C)CC(=O)c2c(-c3cccnc3)n[nH]c2C1,0,0.21652922,13143 -141751,CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1,0,0.15336893,17598 -141795,Cc1c(N=Cc2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C,0,0.61848754,1934 -141821,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccccc3)ccc21,0,0.054333363,23149 -141827,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(C)Cc3ccco3)c(=O)c2c1,0,0.30061066,8853 -141829,CCn1ncc(Br)c1C(=O)Nc1cc(C)ccc1F,0,0.40318203,5497 -141857,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.17430718,16066 -141864,CC(C)CCN1CC(C(=O)NCc2ccccc2)CC1=O,0,0.09032853,21870 -141868,Cn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.26085487,10636 -141870,COC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.27895376,9769 -141876,Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCCC1,0,0.1296199,19395 -141886,CN(C)C(=O)N1CCC(C(=O)NCc2cccs2)CC1,0,0.062714145,22974 -141891,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.32811287,7751 -141902,COc1cc(CNCCC2CCOC(C)(C)C2)ccc1O,0,0.24430113,11504 -141910,Cc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1,0,0.27525172,9943 -141936,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12,0,0.19901106,14306 -141937,CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1,0,0.13030006,19331 -141981,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)n[nH]1,0,0.25375822,11023 -141991,COCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.09473978,21634 -142017,C=CCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21,0,0.7412006,784 -142020,O=C(c1cc2ccccn2n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.3171633,8182 -142036,NC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.12177368,19965 -142049,O=C(Nc1cccc(F)c1)c1cccnc1N1CCOCC1,0,0.17800297,15814 -142052,O=C(NC(=O)c1ccc(Cl)c(Cl)c1)OC1CCS(=O)(=O)C1,0,0.13570508,18905 -142077,Cc1nc2ccc(S(=O)(=O)NCC(=O)O)cc2s1,0,0.10241404,21211 -142110,COc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.25769535,10793 -142116,COc1ccc(-n2ccsc2=S)cc1,0,0.27809024,9805 -142117,COCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12,0,0.2726312,10076 -142126,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.2710519,10153 -142130,CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(O)ccc1O2,0,0.070772715,22722 -142158,CC(=O)Nc1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.24629202,11403 -142185,CCCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.20767772,13755 -142196,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccccn1,0,0.104984686,21067 -142216,CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.10708765,20936 -142219,CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1C,0,0.16248861,16957 -142248,O=C(NCCS(=O)CCNC(=O)C(F)(F)F)C(F)(F)F,0,0.22030449,12931 -142254,CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1,0,0.2613972,10604 -142277,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1,0,0.3956428,5690 -142279,CCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.46628898,4124 -142299,CCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,1,0.34667516,7112 -142337,CC(C)Nc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1,0,0.7942581,501 -142358,COc1ccc(N2CCC(CNC(=O)Nc3ccc(OC)cc3OC)C2)cc1,0,0.2969901,9000 -142364,CCCOc1ccccc1NC(=O)c1ccc(N)cc1,0,0.38113198,6070 -142372,COc1ccc(-c2nnc3ccc(SCC(=O)NCC4CCCO4)nn23)cc1,0,0.07361726,22630 -142383,CC12CC(NC(=O)N1CCc1ccccc1)c1ccccc1O2,0,0.3061262,8633 -142390,COc1cc(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc(OC)c1OC,0,0.6611006,1445 -142394,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1,0,0.16297366,16922 -142398,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.113031104,20539 -142420,COC(=O)c1cc2occc2n1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.22030699,12930 -142421,CCOC(=O)N1CCC(c2[nH][nH]c(=O)c2C)CC1,0,0.08219431,22250 -142443,Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1,0,0.14470778,18233 -142482,COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10900366,20806 -142499,CCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.25320706,11053 -142500,NC(=O)C1CCN(C(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.045850303,23301 -142501,COc1ccc(OC)c(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)c1,0,0.12322743,19847 -142514,CCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.25318506,11054 -142517,CSc1cc(C)nc(NC(C)=O)n1,0,0.14972465,17865 -142520,Cc1ccccc1NCc1ccccc1O,0,0.3432551,7227 -142554,Cc1ccc(C)c(NC(=O)CCn2nc(C)cc2C)c1,0,0.19566518,14523 -142576,CCOC(=O)C(C)n1ncn2cccc2c1=O,0,0.12723625,19554 -142577,COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1F,0,0.32376003,7923 -142579,CCOC(=O)C1CCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)CC1,0,0.10196538,21240 -142623,COc1ccccc1CNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.25348794,11042 -142627,CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1,0,0.27782232,9816 -142634,Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21,0,0.56337607,2576 -142665,CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O,0,0.24359828,11553 -142666,COc1cccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)C3)c1OC,0,0.48732746,3730 -142667,c1ccc(-c2nc3ccccc3o2)nc1,0,0.25470045,10958 -142702,CC(=O)Nc1ccc2[nH]c3ccccc3c2c1,0,0.43514678,4766 -142707,Cc1cc(Br)c(S(=O)(=O)n2nnc3ccccc32)cc1C,1,0.36689073,6486 -142709,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(C)=O)c1ccc(C)cc1,0,0.074299954,22599 -142725,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1,0,0.10525398,21052 -142743,O=C(O)CCS(=O)(=O)Cc1cccc(Cl)c1,0,0.16344444,16875 -142756,CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.16770762,16554 -142770,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.38264892,6024 -142791,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.18135376,15593 -142799,O=C(CNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.06699675,22849 -142805,CC(NC(=O)C1C(=O)N(CCO)C2(C)CC1c1ccccc1O2)c1ccccc1,0,0.1890793,15000 -142817,COc1ccc(N2C(=O)CSC2c2cccc(F)c2)c(OC)c1,0,0.3227663,7960 -142822,Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1,0,0.5161324,3243 -142824,CCN(CC)CCCNC(=O)c1cc(-c2cccc(Cl)c2)on1,0,0.39067128,5819 -142827,COc1cc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc(OC)c1OC,0,0.3683604,6443 -142849,COC(=O)C1(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1,0,0.21945469,12981 -142850,O=S(=O)(c1cccs1)N1CCN(c2ccccn2)CC1,0,0.14287609,18357 -142869,Cc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCCC4)c2C)cc1,0,0.34878695,7036 -142894,COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1,0,0.14842045,17958 -142898,CCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.33182627,7627 -142919,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1,0,0.13487951,18979 -142936,COC(=O)NCCOC(=O)N(O)c1ccc(Br)cc1,0,0.17971753,15705 -142942,CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.06490927,22914 -142956,COc1nc(N)nc(N2CCOCC2)n1,0,0.21149173,13479 -142974,COc1ccccc1-c1cc(N)n[nH]1,0,0.25113016,11157 -142983,O=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.24496864,11470 -143007,COc1ccc(-c2cc(C(=O)NCC(C)C)no2)cc1,0,0.26358208,10486 -143032,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCO,0,0.14780112,18007 -143041,c1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1,0,0.15051234,17794 -143057,CCOC(=O)CNC(=O)C(=O)c1c(O)[nH]c2ccccc12,0,0.25070578,11174 -143067,Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21,0,0.094436005,21657 -143076,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.105299704,21051 -143078,COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC,0,0.65693796,1491 -143093,CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,0,0.36244985,6622 -143123,CC1(C)OC(=O)C(=CNc2cccc(O)c2)C(=O)O1,0,0.5497022,2771 -143129,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccccc1,0,0.12041707,20051 -143147,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCCCCC1,0,0.16490093,16775 -143156,COc1cccc(NC(=O)c2ocnc2C)c1,0,0.17709298,15874 -143182,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)o1,0,0.14045934,18526 -143184,COc1cc2c(C(=O)NCCCOC(C)C)cn(CC(C)C)c(=O)c2cc1OC,0,0.209211,13640 -143194,CC1=C(C#N)C(Nc2cccc(C)n2)(C(F)(F)F)C(=O)N1,0,0.49746564,3551 -143195,CCC(C)NC(=O)C1(C)CCC(=O)N1CCc1ccc(OC)c(OC)c1,0,0.04953498,23244 -143207,COc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1,0,0.28540015,9480 -143246,CC(=O)c1cccc(NC(=O)c2oc(C)nc2C)c1,0,0.13730443,18771 -143270,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.17664509,15900 -143299,CCCCN1CC(COc2ccccc2)OC1=O,0,0.21578841,13198 -143304,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.17893934,15748 -143310,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.12712233,19561 -143335,O=C1CCCc2c1cc(C(=O)NC1CCSC1=O)c(=O)n2-c1ccccc1,0,0.25213617,11111 -143342,CCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.14507642,18198 -143347,COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.18636684,15210 -143349,CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12,0,0.60409415,2099 -143352,CCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O,0,0.18749161,15112 -143382,CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.42218527,5046 -143419,CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12,0,0.51152766,3323 -143421,COc1cc(C(=O)NCc2cn3ccccc3n2)cc(OC)c1OC,0,0.3128718,8353 -143438,CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,1,0.6122708,1999 -143456,CCCCOc1ccc(C(=O)NCc2ccco2)cc1,0,0.24369963,11547 -143484,CCC(C)COC(=O)c1ccc(C(=O)O)cc1,0,0.1448186,18219 -143496,Cc1ccccc1NC(=O)CSC(N)=O,0,0.112213776,20585 -143501,CC(C)(C)OC(=O)NC(CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.23143446,12229 -143516,CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.19090825,14869 -143517,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3n[nH]c(C)c3c2=N)cc1Cl,0,0.7237732,905 -143522,COc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.30438694,8703 -143527,CCCCCn1c(CNC(C)=O)nc2ccccc21,0,0.3016303,8814 -143529,COc1ccc(C(=O)C(C)(C)NO)cc1,0,0.220365,12926 -143554,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC)ccc2OCC)CC1,0,0.10969886,20750 -143558,CCN(CC)S(=O)(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1,0,0.18803442,15072 -143572,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.15563057,17439 -143607,CC1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1,0,0.33783978,7414 -143678,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.15476094,17501 -143705,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1,0,0.14121145,18473 -143722,CCOC(=O)CCc1c(C)nc2ncnn2c1C,0,0.14533137,18180 -143725,CC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1,0,0.06561776,22892 -143727,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.34306967,7235 -143743,CC(C)(C)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2,0,0.25313598,11061 -143753,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1C,0,0.13826728,18701 -143810,COc1ccc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)c1,0,0.5189946,3189 -143812,CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1,0,0.3809767,6081 -143814,CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.11942159,20129 -143819,COc1ccc(OC)c(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1,0,0.2950496,9080 -143836,CCOC(=O)N1CCN(CC(O)COC(CC)c2ccccc2)CC1,0,0.16547264,16730 -143845,CCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1,0,0.27686298,9859 -143850,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1,0,0.042814787,23340 -143853,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.1372701,18774 -143871,CCOc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OCC,0,0.4410809,4632 -143874,CCOC(=O)CCc1cccc2c1CCC2=O,0,0.22518796,12619 -143879,CCOC(=O)c1[nH]c(C)c(C)c1C,0,0.35862026,6726 -143891,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1,0,0.036466688,23387 -143893,CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1,0,0.25012335,11203 -143896,CCCCCC1CC(=O)N(Cc2ccccc2)C(=O)N1,0,0.09318473,21719 -143920,CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.13588807,18894 -143931,COC(=O)C1CCC(C)(C(=O)Nc2ccccc2)C1(C)C,0,0.19645941,14464 -143980,Cc1ccc2cccc(O)c2[n+]1[O-],0,0.29202047,9203 -143987,C#CCSc1nsc(SCC#C)c1C#N,0,0.24719477,11341 -144000,CCc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1,0,0.5526965,2725 -144019,Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1,0,0.2855366,9475 -144021,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccccc3C)ccc21,0,0.12405223,19786 -144030,O=c1cc(NCC2CCCO2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.14512058,18195 -144034,COC(=O)c1nnn(-c2ccccc2)c1N,0,0.16658999,16637 -144053,Cc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br,0,0.44666338,4520 -144072,Cc1nc2ccc(CCO)cc2s1,0,0.12450893,19744 -144085,COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)c1,1,0.6704457,1350 -144100,COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,0,0.28720692,9400 -144124,Cc1cc(C)nc(NC(=O)CCCC(=O)O)c1,0,0.14276512,18369 -144129,OCCSc1nnc(Nc2ccccc2)s1,0,0.23327245,12113 -144130,COc1cccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1,1,0.9132417,71 -144133,CC(=O)Nc1cccc(Cl)c1C(=O)O,0,0.12094098,20013 -144141,CCCC1CCC(C(=O)Nn2cnc3ccccc3c2=O)CC1,0,0.17355794,16121 -144155,COCCn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.20461832,13934 -144158,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)o1,0,0.3865009,5919 -144164,COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.24525827,11455 -144173,CCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.30761424,8575 -144196,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC,0,0.12719204,19559 -144219,CCOC(=O)c1cccc(-n2c(C)nc3ccccc3c2=O)c1,0,0.26531965,10400 -144234,Cc1nn(Cc2ccccc2Cl)c(C)c1N,0,0.22866337,12421 -144268,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC2(CC1)OCCO2,0,0.14475298,18225 -144278,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.17266466,16186 -144286,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCCC1,0,0.107671775,20886 -144293,Clc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,0,0.5620024,2601 -144300,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.11311062,20529 -144314,CCOc1ccc(S(=O)(=O)n2ccc(C)n2)c2ccccc12,0,0.35483196,6854 -144316,CCOC(=O)c1sc(NC(NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C,0,0.2684603,10263 -144319,COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)cc1,0,0.13959056,18606 -144330,CC(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)C)c1O,0,0.35553706,6830 -144344,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCc1ccco1,0,0.17406216,16089 -144353,O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2,0,0.28363433,9563 -144356,Cc1cc(Cl)ccc1OC(C)C(=O)O,0,0.23035577,12315 -144380,CN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.21177416,13462 -144381,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C,0,0.08692882,22052 -144394,O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12,0,0.6451525,1614 -144416,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.2832385,9572 -144424,CC(=O)c1c(C)nc2ccccn12,0,0.1733311,16142 -144437,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1,0,0.17811976,15802 -144458,COc1ccccc1CNC(=O)CCN1C(=O)COc2ccc(C)cc21,0,0.19717675,14416 -144473,O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1,0,0.31691387,8194 -144475,CC(=O)c1c(C)[nH]c(C(=O)NCCc2cccc(C)c2)c1C,0,0.34230012,7258 -144496,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.23140655,12231 -144501,CC(C)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.49926218,3519 -144502,Cn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,0,0.1212089,19996 -144516,CCCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2,0,0.14506388,18200 -144527,Cc1cc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)n[nH]1,0,0.21637556,13160 -144535,COC(=O)c1nnn(CC(=O)Nc2cc(Cl)ccc2C)c1C(=O)OC,0,0.17615873,15933 -144563,O=c1[nH][nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12,0,0.479438,3892 -144566,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.13351949,19087 -144569,Cn1c(=O)cc(SCC(=O)Nc2ccccn2)c2ccccc21,0,0.28746042,9390 -144577,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2)c1N,0,0.33138683,7643 -144585,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12,0,0.374092,6267 -144590,COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)cc1OC,0,0.17719017,15866 -144607,Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.22505935,12631 -144645,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.2059283,13855 -144673,CCOC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ccccc2)c1C,0,0.36378154,6582 -144676,CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1CC,0,0.17077306,16337 -144712,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.28541976,9479 -144738,COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1,0,0.2814875,9650 -144742,CC1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.22376433,12719 -144760,CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.07893963,22388 -144778,CCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.21890965,13005 -144787,O=C(O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.17854768,15775 -144839,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCCC2C)cc1,0,0.10369672,21141 -144846,CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1,0,0.108844645,20817 -144850,CC(NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.09801968,21473 -144854,CC(=O)NCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.1549908,17490 -144901,CN1CCCCCC1=Nc1ccccc1C#N,0,0.44384545,4571 -144906,O=C(NC1(C(=O)NC2CCCC2)CCCCC1)c1ccc2c(c1)OCO2,0,0.14074312,18502 -144908,Cc1ccc(-n2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.42818525,4925 -144910,CCOCCCN(C(=O)Nc1ccc(CC)cc1)C1CCN(C(C)=O)CC1,0,0.07458143,22585 -144911,CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.16388014,16838 -144914,COc1ccccc1CNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.18690553,15166 -144923,CN(C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1,0,0.063985795,22946 -144946,O=C(O)CNS(=O)(=O)c1ccc(Br)s1,0,0.18395661,15393 -144950,CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1,0,0.80985063,417 -144966,Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1,0,0.5184618,3197 -144967,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1,0,0.1490674,17919 -144998,Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1,0,0.2221339,12821 -145010,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.16887216,16473 -145034,CCc1ccccc1N(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.23405072,12058 -145084,Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1,0,0.18431772,15363 -145092,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C,0,0.55863774,2648 -145115,O=C(Nc1cccc(O)c1)C1CCCN1C(=O)OCc1ccccc1,0,0.20034786,14201 -145118,CCC(Sc1ncccc1C(=O)O)C(=O)N1CCOCC1,0,0.03383622,23396 -145120,Clc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.41061562,5300 -145143,CCOC(=O)N1CCN(C(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.09062616,21852 -145144,CC(NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccccc1,0,0.14753197,18028 -145148,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.24331918,11567 -145168,Cc1cc(C)n(Cc2ccc(F)cc2)c(=O)c1C#N,0,0.5502024,2758 -145186,CC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.08667964,22066 -145206,CCOCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.12865339,19458 -145211,CCCCCCNS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.24213068,11639 -145217,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.31511244,8259 -145239,COc1ccc(-n2c(C)cc(=O)c3c2CC(C)(C)CC3=O)cc1,0,0.17545834,15987 -145259,COCCNC(=O)CCn1c(=O)oc2ccccc21,0,0.07867564,22400 -145286,CN(c1ccccc1)c1nc2ccsc2c(=O)s1,0,0.58764595,2286 -145295,COc1ccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)cc1,0,0.21771568,13078 -145296,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1,0,0.3352517,7497 -145327,CCOC(=O)c1nnn(CC(=O)Nc2cccc(OC)c2)c1C(=O)OCC,0,0.14498697,18203 -145348,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br,1,0.76861465,625 -145354,CCCNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.14552517,18161 -145362,COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.21661851,13138 -145391,Cc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.2814545,9653 -145398,CCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N,0,0.6530919,1533 -145428,Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)O,0,0.1569869,17336 -145446,CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccc(C)cc3)N2C1=O,0,0.1969955,14429 -145464,Cc1cc(=O)n(-c2ccc(O)cc2)[nH]1,0,0.2276948,12469 -145466,COC(=O)CNC(=O)CCCCC(=O)NCC(=O)OC,0,0.17316148,16154 -145469,CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,0,0.23199426,12206 -145485,O=c1cc(O)nc(SCc2ccc(Cl)cc2)[nH]1,0,0.42694148,4954 -145501,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.18131526,15597 -145509,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1,0,0.21111919,13500 -145525,COc1cccc(CC(=O)NCC2COc3ccccc3O2)c1OC,0,0.22569281,12587 -145562,O=C(O)C1CCCN1C(=O)OCc1ccccc1,0,0.129906,19369 -145570,CCn1ncc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1C,0,0.24359025,11554 -145588,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc1,0,0.59098023,2245 -145603,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl,0,0.23638408,11922 -145608,CCCCN(C)CCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.059080843,23057 -145616,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.13696544,18804 -145629,Cn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(C)c1=O,0,0.28665188,9426 -145631,CC(C)COC(=O)n1ccc(C(=O)N2CCCCC2)n1,0,0.09280065,21741 -145634,Cc1ccc(Cl)cc1NC(=O)CCn1cccc1,0,0.21878402,13011 -145669,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC3(CC2)OCCO3)c1C,0,0.14786044,17998 -145685,O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1,0,0.19460458,14601 -145709,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1,0,0.15978254,17152 -145710,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.17270419,16184 -145731,CCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SC(C)C2,0,0.080965854,22301 -145732,O=C(O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.17255212,16201 -145738,COC(=O)Cn1nc(-c2ccccc2)c2ccccc21,0,0.27544072,9922 -145766,COc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)c(OC)c1,0,0.24992816,11217 -145773,Cc1nc2ccccc2n1CC(O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.65706426,1490 -145777,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,1,0.6899947,1196 -145793,CC(C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1,0,0.29259026,9183 -145804,COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.08914685,21939 -145816,CCOC(=O)Cc1nn2c(=O)cc(C)nc2s1,0,0.19265214,14738 -145843,CCCCCSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.2611574,10619 -145847,CC(C)Sc1ncnc2c1oc1ccccc12,0,0.5039096,3439 -145857,CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C,0,0.6400793,1683 -145923,Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)c1,0,0.2843478,9529 -145946,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.050173543,23235 -145952,CN(C)C(CNS(=O)(=O)c1ccc(Br)cc1)c1cccnc1,0,0.27416646,9994 -145953,COC(F)(C(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(F)(F)F,0,0.19297709,14718 -145956,CCn1ncc(C2=NOC(C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c1C,0,0.45409748,4353 -145974,CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.10430472,21109 -146001,CCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21,0,0.10708024,20938 -146002,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCOCC1,0,0.07856804,22405 -146025,Cc1nc2sc(C(c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.52081865,3159 -146027,COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CN,0,0.118540555,20191 -146066,COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21,0,0.22465147,12668 -146108,CCCS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.113152884,20527 -146113,CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1,0,0.3577399,6760 -146122,CC(C)(C)C1CCc2onc(C(=O)Nc3cccnc3)c2C1,0,0.20197989,14102 -146134,Cc1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1,0,0.2231995,12748 -146136,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1cccnc1,0,0.14308845,18344 -146140,COc1ccc(N2CCN(C(CNS(=O)(=O)c3cccs3)c3cccnc3)CC2)cc1,0,0.19235674,14756 -146143,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.1376289,18745 -146174,Cc1nc2ccccc2c(=O)n1NCc1cccs1,0,0.35250464,6921 -146225,COCCn1c(=S)[nH]c2ncccc2c1=O,0,0.15521301,17472 -146242,CC1CN=C(c2cccn2Cc2ccc(F)cc2Cl)O1,0,0.37869743,6145 -146273,Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccco2)c1,0,0.22395772,12714 -146294,CCOC(=O)CSc1nnc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1C,0,0.16752936,16573 -146295,Cc1ncc(CO)c2cc(C(N)=O)c(=Nc3ccccc3)oc12,0,0.47640452,3945 -146300,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.15203741,17685 -146305,C=CCn1c(CCCNC(=O)CCC)nc2ccccc21,0,0.14252928,18382 -146324,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.11914556,20149 -146327,Cn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.19325118,14698 -146328,CC(=O)NCCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O,0,0.17745864,15850 -146333,C=CCc1ccc(OCCCCCN2CCOCC2)c(OC)c1,0,0.31537372,8252 -146335,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC,0,0.02611131,23425 -146347,CC(C)NC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.32168594,7999 -146374,CCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.06674529,22857 -146379,CCOC(=O)Nc1cc(Br)c2c(c1)OCCO2,0,0.2943371,9116 -146383,COC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.3856788,5941 -146392,CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC,0,0.6553367,1509 -146393,CCn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21,0,0.51203746,3313 -146433,CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1,0,0.07191239,22688 -146441,CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)C1c1ccc(OCC)c(OC)c1,0,0.10532286,21049 -146445,CCOC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.13542646,18924 -146451,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccccc2)no1,0,0.11838519,20203 -146471,COc1ccc(C(=O)O)cc1F,0,0.123818055,19807 -146489,O=C(O)c1nc2ccccc2nc1C(=O)O,0,0.22585317,12580 -146491,Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1,0,0.24419346,11512 -146496,O=C(O)Cc1csc2ccccc12,0,0.2298671,12352 -146514,CC1CCCC(C)N1CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.07717797,22463 -146519,COCCCNC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1,0,0.16674799,16622 -146524,Cc1cc(C)c(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1C,0,0.37062082,6373 -146541,CC1CCN(C(=O)c2scc3c2OCCO3)CC1,0,0.05147792,23209 -146559,O=S(=O)(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.45981392,4244 -146585,CCCCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.21251068,13403 -146588,Cc1nc2nc(C)c(CCC(=O)Nc3ccc4c(c3)OCO4)c(C)n2n1,0,0.18920566,14993 -146609,Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21,0,0.20276494,14054 -146629,CCCCN(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O,0,0.1350801,18956 -146640,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.4725619,4013 -146645,COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc(OC)c1,0,0.3898065,5844 -146665,O=C(CSCc1ccc(F)cc1)NC1CCCC1,0,0.13816701,18709 -146718,COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC,0,0.47674102,3940 -146741,COCCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.43373838,4799 -146748,CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.2249439,12646 -146756,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1,0,0.2744101,9982 -146758,CCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.23649842,11916 -146768,CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.19736345,14403 -146785,CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC,0,0.2437494,11545 -146815,CCCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.17620029,15932 -146818,CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.3031778,8747 -146837,CCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.235724,11966 -146860,CCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12,0,0.37364885,6275 -146864,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccco3)o2)CC1,0,0.023745852,23428 -146872,CCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1,0,0.08746398,22020 -146891,COc1ccc(-c2cc(CCCC(=O)NCCc3cc(OC)ccc3OC)no2)cc1,0,0.1680389,16532 -146903,COc1cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc(OC)c1,0,0.20929673,13632 -146905,COCCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.09646275,21543 -146925,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.16222084,16980 -146937,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.14951035,17883 -146950,CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,0,0.56883377,2504 -146970,CCOc1cc(C2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O,0,0.45842624,4274 -146982,CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.11013603,20719 -146983,CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.15078014,17775 -146995,CC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1,0,0.119290486,20137 -146996,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.27394712,10000 -147058,CCOC(=O)N(c1ccccc1)P1(=S)OCC(C)O1,0,0.21429884,13283 -147061,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1,0,0.13940264,18614 -147102,CCOC(=O)N1CCC(N(C(=O)Nc2ccccc2)C(C)CC)CC1,0,0.10084822,21305 -147104,CN(C)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.18403766,15387 -147157,COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1,0,0.74666256,754 -147168,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCC1CCCO1,0,0.23298371,12133 -147199,Cc1cnn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1,0,0.648821,1577 -147205,CCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N,0,0.51784277,3210 -147210,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C3)no2)cc1,0,0.38352314,6001 -147215,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc(C)cc2)c2ccccc21,0,0.15049689,17799 -147226,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.0749939,22562 -147271,COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1,0,0.35117862,6962 -147291,COc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1,0,0.4033173,5491 -147295,O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1,0,0.17393015,16098 -147302,CCC1CCCCN1CCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.33648846,7453 -147310,Cc1c(C(N)=O)sc2nc(-c3ccccc3)cn12,0,0.4265803,4960 -147325,O=C1CCCN1CN(C(=O)c1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.19645375,14467 -147331,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2,0,0.20678565,13808 -147402,CC(C)c1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1,1,0.73985386,790 -147413,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(NC(C)=O)ccc2OC)CC1,0,0.16192329,17000 -147414,CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NCCN(C)C)c1C,0,0.18288337,15473 -147429,COc1ccccc1CNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.07942945,22370 -147430,CCn1c(N)c(C(=O)NCc2ccco2)sc1=S,0,0.27510297,9951 -147438,O=C(O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.21966329,12967 -147445,O=C(Nc1ccc(Br)cc1)N1CCCCCCC1,0,0.1896814,14962 -147459,COCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12,0,0.2848442,9505 -147461,COc1ccc(OC)c(-c2cc(C(=O)NCCN3CCOCC3)no2)c1,0,0.25947806,10702 -147490,CC1=NCCN1S(=O)(=O)c1ccc(Br)c(C)c1,0,0.27069768,10171 -147496,CSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.35258567,6919 -147513,O=C(NC1(C(=O)NC2CCCCC2)CCCCC1)c1ccc2c(c1)OCO2,0,0.14493647,18206 -147519,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F,0,0.19035009,14916 -147531,COc1ccc(OC)c(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1,0,0.58833283,2281 -147538,COc1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccccc2)cc1,0,0.3346789,7526 -147553,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)c1ccc(Cl)cc1,0,0.18664075,15186 -147564,CCOC(=O)c1ccccc1NC(=O)CC(C)CC(=O)O,0,0.16583496,16697 -147581,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.14260793,18378 -147586,COc1nc(C)nc2c1sc(=S)n2C,0,0.40709955,5394 -147588,CCOC(=O)CSc1nc2ccccc2n1C(=O)OCC,0,0.20014966,14218 -147590,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCOCC1,0,0.140515,18519 -147596,CC(CCc1ccccc1)NC(=O)c1cc2sccc2n1C,1,0.2856761,9469 -147604,CCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1cccc(C)c1,0,0.26169,10591 -147613,CC(C)(C)c1cc(O)ccc1O,1,0.33132502,7645 -147616,N[C@@H](Cc1ccccc1)C(=O)O,0,0.15210828,17680 -147625,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O,0,0.7101119,1020 -147632,C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.235955,11953 -147634,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,0,0.63342303,1760 -147641,CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0,0.501624,3482 -147647,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,0,0.22027151,12934 -147659,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1,0,0.15686938,17347 -147686,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)=CC1(C)C,0,0.3515982,6948 -147694,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.20588084,13861 -147740,COc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1,0,0.32428002,7900 -147758,COc1cccc2cc(C(=O)NCC3CCCO3)c(=O)oc12,0,0.16213734,16987 -147768,COc1ccc(NC(=O)CSC2CCCCC2)cc1,0,0.2083161,13706 -147770,COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC,0,0.51701474,3226 -147773,CCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F,0,0.3222064,7978 -147777,OCCNc1nc2ccc(Cl)cc2[nH]1,0,0.50997615,3350 -147784,CC(CC(=O)O)CC(=O)Nc1ccccc1C(=O)O,0,0.052893735,23181 -147785,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1902102,14927 -147800,O=C(CCc1nc(-c2ccccc2F)no1)NCc1ccco1,0,0.14255263,18381 -147812,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13561803,18910 -147826,CCCS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.13932496,18620 -147836,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.14473613,18227 -147839,CSc1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,0,0.10012358,21358 -147841,CCOc1ccc(NC(=O)Nc2cc(C)on2)cc1,0,0.23367086,12095 -147844,CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.17831938,15790 -147858,CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21,1,0.42490035,4996 -147889,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)o1,0,0.48248318,3822 -147902,COC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.21032529,13563 -147910,Cc1cc(Cl)ccc1OCC(=O)N1C(C)CCCC1C,0,0.2247495,12658 -147921,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)(F)C(F)F)cc1,0,0.21157716,13477 -147936,COc1cccc(OC)c1C(=O)Nc1cccc(C(C)=O)c1,0,0.27546316,9920 -147937,CC1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1,0,0.08681442,22057 -147939,COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1,0,0.5973897,2179 -147950,C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1,0,0.40422958,5459 -147953,COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.43962714,4668 -147954,COc1cccc(NC(=O)CNC(=O)c2ccc(F)cc2)c1,0,0.123745084,19813 -147976,C=CCc1c(C)nc(SC(C)C)[nH]c1=O,0,0.14944945,17889 -147977,COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1OC,0,0.17565323,15977 -147981,Cc1cc(C)n(-c2nc(C)nc(N)n2)n1,0,0.17579319,15963 -147983,Cc1ccc2oc(-c3cccc(NC(=O)C4CCCO4)c3)nc2c1,0,0.45070055,4426 -148038,Cc1c(C(=O)N2CC(C)OC(C)C2)oc2ccccc12,0,0.18264224,15492 -148045,CSc1ccccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.22435355,12691 -148074,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCO2,0,0.40684927,5402 -148088,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1,0,0.12182611,19963 -148094,Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1,0,0.29343015,9153 -148107,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.307564,8579 -148122,CC(NC(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.20508146,13907 -148157,O=C(O)c1cc(Cl)c2ccccc2c1O,0,0.27263242,10074 -148178,Cc1c(NC(=O)c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.12074771,20027 -148184,O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCOCC1,0,0.14640096,18105 -148194,O=C(O)c1cc(CN2CCOCC2)oc1-c1ccccc1,0,0.10122415,21271 -148198,CCCn1c2ccccc2c2nc3ccccc3nc21,1,0.8382949,290 -148215,COC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(OC)c1,0,0.22767463,12471 -148221,CCc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.4527105,4387 -148229,N#Cc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.47052583,4060 -148239,COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC,0,0.22411174,12706 -148240,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(CCC#N)CC2)cc1,0,0.24488588,11474 -148245,CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(C)ccc1OC,0,0.1380659,18712 -148324,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(F)cc1,0,0.2140805,13297 -148356,CN(C)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.26808074,10273 -148365,CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,0,0.14000589,18571 -148367,CCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F,1,0.69493216,1151 -148369,COc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC,0,0.35677004,6782 -148379,CC(C)OC(=O)c1c(N)sc2c1CCCC2,0,0.34226942,7259 -148398,CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.19434933,14616 -148455,Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1,0,0.3202128,8058 -148463,CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1,1,0.06177313,22994 -148531,CC1CCc2ccccc2N1C(=O)c1cccs1,0,0.27437377,9987 -148584,COc1ccc(Nc2ccccc2)c(C)c1,0,0.372109,6321 -148597,CCCCC(=O)Nc1ccc(C(=O)NCc2ccncc2)cc1,0,0.10758381,20899 -148600,CC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0,0.13506359,18958 -148604,N#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1Cl,0,0.16494684,16769 -148606,Nc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,0,0.10067246,21321 -148613,CCOCC(=O)Nc1ccccc1C(=O)OCC,0,0.1745457,16047 -148615,Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12,0,0.56978333,2489 -148619,CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.23373127,12087 -148624,CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.26346663,10499 -148633,Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1,0,0.41180038,5272 -148634,O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1,0,0.12234848,19923 -148639,Cc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.332736,7599 -148649,Cn1c(CC(=O)Nc2ccccc2)nnc1SCCOc1ccccc1,0,0.16570108,16710 -148713,Cc1cc2c(C)cc(=O)oc2c2c1NCCC2,1,0.486608,3746 -148719,C=CCNC(=O)Nc1ccc(OCC)cc1,0,0.2004754,14190 -148724,CCOc1cc(C(N)=O)cc(OCC)c1OCC,0,0.17088647,16331 -148734,Nc1nonc1NC(=O)CSc1ncccc1C(=O)O,0,0.080389455,22321 -148737,CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1,0,0.21241939,13409 -148747,Cc1n[nH]c(C)c1SCC(=O)Nc1ccc(F)cc1,0,0.23381336,12081 -148751,COC(=O)c1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1,0,0.404018,5467 -148758,O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH][nH]1,0,0.47612926,3950 -148772,CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(O)cc12,0,0.75653416,702 -148816,CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1,0,0.40303808,5500 -148828,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2F)cc1,0,0.14134958,18463 -148831,Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,0,0.0993947,21398 -148852,COC(=O)c1ccccc1NC(=O)N1CCCC1,0,0.10301075,21178 -148859,CCCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.11236713,20577 -148861,COc1cccc(NC(=O)c2cccs2)c1,0,0.24254407,11618 -148896,CN(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.10405592,21119 -148920,CCc1ccc(C(=O)N2CCCC2)s1,0,0.11173038,20613 -148945,CC(=O)OCc1cc(=O)n(C)c(=O)n1C,0,0.12921719,19428 -148955,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1OC,0,0.2539733,11007 -148988,NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO,0,0.5550186,2695 -149004,COc1ccc(C)cc1NCc1cccc(OC)c1OC,0,0.4460027,4532 -149029,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.47369662,3996 -149030,CCOC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29541922,9066 -149086,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.17765918,15837 -149095,CCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.14864613,17943 -149139,COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c1,0,0.09513559,21611 -149148,Nc1c(Nc2ccccc2)c2ccccc2oc1=O,0,0.6353476,1736 -149154,CSc1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1,0,0.48833087,3713 -149167,O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)cc1,0,0.60088027,2140 -149197,COc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2C)n1,0,0.465431,4142 -149204,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.3934083,5743 -149210,CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1,0,0.15797329,17271 -149219,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)o2)n1,0,0.16983859,16406 -149221,CCCOc1ccc(N2C(=O)CC(N3CCCC(C(=O)N4CCCC4)C3)C2=O)cc1,0,0.12446951,19750 -149252,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1,0,0.27671424,9863 -149261,COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC,0,0.2513665,11150 -149265,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1,0,0.13674423,18825 -149267,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl,0,0.095325656,21604 -149274,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.46801597,4100 -149277,O=C(NCC1CCCO1)c1cc2ccccc2[nH]1,0,0.19204833,14783 -149285,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1,0,0.109170616,20797 -149322,CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.68362695,1246 -149324,O=C(NCc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F,0,0.43841258,4695 -149337,O=C1Nc2ccccc2C12OCC(COc1ccc(Cl)cc1)O2,0,0.46975392,4076 -149339,COc1ccc(CCCC(=O)O)c(C)c1,0,0.1723751,16217 -149347,CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1,0,0.20851366,13691 -149367,O=C(Nc1cccnc1)c1ccc(Br)s1,0,0.24705528,11349 -149387,CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1,0,0.533099,2998 -149417,CC(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S,0,0.22241321,12795 -149429,Cc1nc2nc(Cc3ccccc3)nn2c(C)c1Cl,0,0.4303978,4877 -149468,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCc3ccccc3C2)c1,0,0.11781206,20230 -149474,Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.38766384,5893 -149485,CCCNCc1cc(OCC)c(OCC(N)=O)cc1Br,0,0.20341061,14013 -149488,O=C(Nc1cccc(Cl)c1)c1ccncc1,0,0.20666777,13817 -149533,Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)no1,1,0.619353,1918 -149540,COc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,0,0.059040446,23059 -149547,COC(=O)COc1ccc2oc(=O)cc(C)c2c1,0,0.22048144,12916 -149575,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cccnc1,0,0.07684967,22481 -149590,NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1,0,0.2687478,10252 -149598,Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1,0,0.39824098,5633 -149600,C=CCn1c(Cc2ccc(OCC)cc2)nnc1SCC(N)=O,0,0.13514288,18949 -149602,CCCNS(=O)(=O)c1ccc(OCC(=O)NCCCOC)cc1,0,0.08674758,22061 -149611,COc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.17606056,15944 -149618,CCC(=O)c1ccc(OCC(O)CN(C)C2CCCCC2)cc1,0,0.32131678,8009 -149657,CCC(C)Cn1c(C)nc2ccccc21,0,0.20177317,14119 -149665,O=c1cccc2n1CC1CC2CN(Cc2cccc(Cl)c2Cl)C1,0,0.4726509,4011 -149692,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)C1,0,0.2591507,10716 -149696,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.20882386,13669 -149703,Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1,0,0.18235974,15516 -149716,CCc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.2338834,12075 -149719,Nc1nonc1-n1nnc(C(=O)O)c1-c1cccs1,0,0.15704101,17333 -149727,COc1ccc(S(=O)(=O)Nc2nncs2)cc1,0,0.18191472,15549 -149746,Cc1ccc(Nc2nc(Oc3ccc(=O)[nH]n3)nc(N(C)C)n2)cc1,0,0.2881157,9359 -149756,COc1ccccc1N1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.8132094,402 -149761,CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,0,0.23423308,12047 -149762,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.26775637,10287 -149767,CN1C(=O)C2(OCC(COc3ccc(Cl)cc3)O2)c2ccccc21,0,0.5638029,2568 -149776,O=C(O)CCS(=O)(=O)c1cccc2cccnc12,0,0.2636703,10483 -149856,Fc1ccccc1CSc1nnc(-c2ccccc2)o1,0,0.25017312,11200 -149866,COCCNC(=O)c1cc(Br)ccc1Cl,0,0.18241094,15514 -149871,COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12,0,0.8147788,395 -149906,O=C(NCc1ccco1)c1cccc(F)c1,0,0.12976657,19381 -149916,O=C(NCCOCC(F)(F)C(F)F)c1cc(F)c(F)cc1Cl,0,0.5392533,2916 -149923,CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.052667487,23185 -149928,CCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1,0,0.19162944,14816 -149985,CCOC(=O)Cc1nc2ccccc2[nH]1,1,0.21221706,13424 -150068,CCc1ccc(CCC(=O)Nc2nnc(C)s2)o1,0,0.17991444,15693 -150079,CCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.27191386,10109 -150094,CC(=O)NCCc1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.081199594,22292 -150107,CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O,0,0.17869475,15763 -150145,COc1cc(S(=O)(=O)Nc2ncccc2C)c(OC)cc1Cl,0,0.325627,7858 -150149,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccn1,0,0.114120945,20480 -150159,CCN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(CC)C1=O,0,0.12698457,19574 -150187,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccncc1,0,0.26800472,10277 -150201,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1,0,0.09465349,21639 -150202,Cc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.32014486,8061 -150224,CN=C1SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C,0,0.12939955,19412 -150225,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.20417978,13964 -150261,CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1,0,0.23716067,11878 -150265,COc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.4378047,4709 -150276,CCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.26044446,10651 -150286,O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F,0,0.21433139,13282 -150293,CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccco1,0,0.2781774,9801 -150302,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1C,0,0.102549545,21201 -150313,Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09675148,21531 -150323,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13235107,19164 -150332,COc1ccc(CCNS(=O)(=O)c2cccs2)cc1,0,0.25212914,11112 -150338,COC(=O)Cn1c2ccccc2c2nc(C)sc21,0,0.326318,7827 -150343,Cc1cc(C)c(S(=O)(=O)N(C)Cc2cnn(C)c2)c(C)c1,0,0.24784379,11304 -150350,O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.22868578,12418 -150357,O=C1CC(Sc2nnc(-c3ccccc3)o2)C(=O)N1c1ccccc1,1,0.31517363,8257 -150358,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(COC)c32)c2ccccc21,0,0.118580334,20188 -150362,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC,0,0.3533236,6902 -150376,CC(=O)c1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.1754488,15991 -150391,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12,0,0.32127136,8013 -150398,Cc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)cc1,0,0.30038625,8859 -150413,N#Cc1nc(-c2ccccc2Cl)oc1N1CCOCC1,0,0.36155617,6648 -150447,CCc1ccccc1N(CC(=O)O)S(C)(=O)=O,0,0.13185361,19209 -150448,CCSc1nnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1,0,0.18963479,14966 -150460,CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.1670485,16608 -150463,O=c1[nH]cnc2nn(-c3ccccc3)nc12,0,0.3606071,6670 -150476,CC(=O)c1c(C(C)=O)c(C)n(CC2CCCO2)c1C,0,0.17936076,15724 -150502,COCCCNC(=O)CCCCC(=O)NCCCOC,0,0.086246595,22082 -150508,COc1ccccc1NC(=O)CSCC(N)=O,0,0.09571818,21581 -150512,COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC,0,0.38010794,6104 -150516,C=CCNC(=O)c1nn2cccnc2c1Cl,0,0.094177864,21671 -150520,Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.14738327,18041 -150523,CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.1339511,19050 -150527,COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl,0,0.2896311,9306 -150531,COc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C)cc1C,0,0.14983897,17857 -150537,CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1,0,0.11635737,20326 -150548,N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.5423585,2876 -150557,O=C(O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1,0,0.25749952,10808 -150580,O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1,0,0.16330303,16888 -150593,COCc1nnc(NC(=O)c2cccs2)s1,0,0.19891228,14314 -150601,O=C(NCC1CCCO1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.12071627,20030 -150606,CCSc1ccccc1C(=O)NCC1CCCO1,0,0.19389512,14648 -150619,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,0,0.29182935,9212 -150622,CCC(=O)Nc1cccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)c1,0,0.40519,5434 -150630,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.22035891,12927 -150632,C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1,0,0.09235059,21763 -150684,Cc1cc(S(=O)(=O)NCC(=O)O)ccc1F,0,0.113181576,20526 -150696,COCC(=O)/C=C1\Sc2ccccc2N1C,0,0.30852538,8531 -150746,CCOC(=O)c1sc(NC(=O)c2ccc(CC)s2)nc1C,0,0.34104475,7303 -150758,C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12,0,0.55011964,2760 -150769,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1,0,0.07156227,22705 -150772,CC1CN(C(=O)c2cc(F)c(F)cc2Cl)CC(C)O1,0,0.08773845,22005 -150781,COc1nc(Nc2ccc(OC)c(Cl)c2)nc(OC)n1,0,0.5723193,2471 -150790,COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.22368777,12722 -150792,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)s1)N1CCCC1,0,0.21197194,13446 -150797,CC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.21193668,13449 -150799,COC(=O)c1ccc(Cl)c(NC(C)=O)c1,0,0.21023561,13572 -150812,CCOC(=O)c1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.2974934,8978 -150830,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCC1CCCO1,0,0.20168349,14127 -150845,Cc1c(Cl)cccc1NC(=O)CSCC(N)=O,0,0.107473604,20908 -150855,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08357325,22195 -150860,CCCCn1c(SCC(=O)O)nc2ccccc21,0,0.19168012,14814 -150868,Cc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(C)c1,0,0.17563093,15980 -150904,N#Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1,0,0.26636595,10354 -150925,COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,0,0.30768815,8571 -150930,CCC(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.16732936,16585 -150939,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1,0,0.3969565,5662 -150944,CC1(C)CC(=O)c2c(O)cc(O)cc2O1,0,0.3811206,6071 -150948,CCOC(=O)c1cnc(-c2ccccc2)nc1N,0,0.26672038,10335 -150950,O=C(NCc1cccc(Cl)c1)c1ccco1,0,0.19821793,14360 -150963,CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.48809126,3715 -150980,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.3023427,8780 -150984,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,0,0.28379226,9555 -150998,O=C(O)c1ccccc1C(=O)Nc1ccccc1,0,0.13886146,18659 -151009,CCOC(=O)c1oc2c(O)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.36288953,6605 -151012,Cc1nc(SCc2c(F)cccc2Cl)n[nH]1,0,0.19123633,14848 -151014,CCOC(=O)COc1ccc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.15816769,17251 -151031,COc1cc(-c2n[nH]c(=O)o2)cc(OC)c1OC,0,0.22217871,12814 -151038,Cc1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1,0,0.1444293,18252 -151064,CN1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.54244196,2875 -151067,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.2163334,13165 -151106,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.33509338,7510 -151116,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.1399407,18574 -151130,CN(c1ccccc1C(=O)NCc1ccccn1)S(C)(=O)=O,0,0.074247524,22604 -151138,CN1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1,0,0.21826892,13044 -151142,CCOc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.2635357,10494 -151153,CCn1cnc2cc(NCc3ccc(C)cc3)ccc21,0,0.56465477,2558 -151163,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(NC(C)=O)cc1,0,0.3096108,8492 -151168,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.101978555,21237 -151171,CCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.25471073,10957 -151185,Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cl,0,0.43286175,4817 -151191,CCOCCCNC(=O)c1ccc(OC(C)=O)cc1,0,0.16243653,16960 -151192,O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1,1,0.38109756,6074 -151210,CC(C)C12CN3CCN(CC(C3)C1O)C2,0,0.24927819,11238 -151220,CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.1086717,20830 -151228,COc1cccc(CNc2nn[nH]n2)c1OC,0,0.12423342,19774 -151236,COC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.22577682,12583 -151250,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.3315168,7640 -151255,O=C(Cc1cccs1)NCc1ccc(F)cc1,0,0.18493466,15319 -151280,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)CC1,0,0.12815154,19490 -151292,CCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N,0,0.20951967,13611 -151293,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccccn1,0,0.13670415,18826 -151300,O=C(NCc1ccccc1F)c1cccs1,0,0.1340718,19040 -151314,Cc1ccnc(NS(=O)(=O)c2cccs2)c1,0,0.23662858,11908 -151374,COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC,0,0.7065709,1050 -151385,Cc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1,0,0.2344694,12040 -151389,O=C(c1cc(Cl)cc(Cl)c1)N1CCOCC1,0,0.1314531,19242 -151392,C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.22260033,12785 -151393,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1,0,0.7690978,619 -151408,NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2)cc1,0,0.17167525,16260 -151415,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)CC1,1,0.2528837,11078 -151420,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1C,0,0.13097633,19278 -151432,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)c1,0,0.14160776,18451 -151453,CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O,0,0.52369314,3113 -151463,Fc1ccc(NC2=NCCS2)cc1Cl,0,0.25689977,10842 -151530,CC(=O)C1C(=O)NC23CCCCC2C1c1ccccc1O3,0,0.1055375,21031 -151541,CCN(CC)C(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1,0,0.10020798,21353 -151562,COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC,0,0.31801185,8151 -151565,O=C(O)c1cccc(COCC(F)(F)C(F)F)c1,0,0.13856947,18674 -151584,COc1ccc(CC(=O)Nc2ccc(OC)c(NC(=O)c3ccco3)c2)cc1,0,0.34208316,7266 -151616,COCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,0,0.3269711,7796 -151621,COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.3019835,8800 -151622,CCn1c(SCCC#N)nnc1-c1ccncc1,0,0.14516217,18191 -151639,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc2c(c1)OCO2,0,0.09381463,21690 -151643,COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)n2C)c1,0,0.1771543,15869 -151654,COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.17902665,15739 -151659,CN(C)c1oc(COc2ccc(F)cc2)nc1C#N,0,0.42194214,5050 -151710,COc1ccc(OC)c(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)c1,0,0.32350734,7931 -151723,CCCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.17454928,16046 -151734,Cc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.2845162,9521 -151749,COc1cccc(=O)c2c(C)n(C)c(C)c12,0,0.37478924,6246 -151775,O=C(CSc1ccccc1)Nc1cccnc1,0,0.17073335,16340 -151778,COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.18168786,15572 -151811,C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12,0,0.5410976,2892 -151815,CCOC(=O)C1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,0,0.03912276,23368 -151839,CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc21,0,0.17980984,15697 -151844,O=C(Cn1c(=O)n2ncnc2c2c3c(sc21)CCCC3)c1ccccc1,0,0.4151073,5201 -151847,CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2,0,0.45836848,4276 -151858,CC(CC(=O)NCc1ccccc1)C1CCCO1,0,0.073457554,22636 -151861,CCOC(=O)CSc1nc(C)cc(=O)[nH]1,0,0.10452713,21095 -151877,Cn1c(-c2ccccc2)c(CCO)c2ccccc21,0,0.5264463,3078 -151888,CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1,0,0.13577549,18903 -151891,Cc1c(OCC(=O)OC(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.27189827,10110 -151894,CC(C)=CCC12CN3CCN(CC(C3)C1=O)C2,0,0.22271621,12776 -151945,CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2,1,0.8397235,285 -151957,CCCCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.13435921,19010 -151963,Cc1cc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.53487986,2981 -151979,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC(F)(F)C(F)F)c1,0,0.17521963,16003 -151980,CCOC(=O)c1ccc(NS(=O)(=O)N2CCCCCC2)cc1,0,0.291459,9226 -152031,Cc1ccc(-c2nn(CC(=O)NCCN3CCOCC3)c(=O)c3ccccc23)cc1,0,0.13069351,19301 -152035,Cc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2,0,0.14332949,18329 -152043,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.21302518,13370 -152058,CC1C2C(C)N(C)C(=O)N(C)C2N(C)C(=O)N1C,0,0.25136748,11149 -152065,CCn1cnc2scc(-c3ccccc3)c2c1=O,0,0.38039607,6096 -152074,COCCCNC(=O)Nc1ccc(F)cc1F,0,0.074338876,22597 -152113,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.2604513,10650 -152131,O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1F,0,0.09990777,21372 -152132,COC(=O)CSc1nc(NCC(C)C)nc(N2CCOCC2)n1,0,0.20268066,14060 -152133,O=C(c1cccs1)N1CCCc2ccccc21,0,0.29676288,9012 -152144,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1,0,0.08783511,22001 -152146,O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1,0,0.13591036,18891 -152182,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.055512127,23124 -152198,CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccccc4)cc3)CC2)C1=O,0,0.17829429,15791 -152205,COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1,0,0.14010832,18557 -152210,CCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1,0,0.18849312,15036 -152230,CCCC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.16691308,16615 -152233,CCC(CC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.07011789,22738 -152246,Cc1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1,0,0.2796358,9729 -152253,CSc1nc(NC(C)C)nc(N2CCOCC2)n1,0,0.20710935,13785 -152265,CCCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.2483372,11277 -152291,C=CCN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O,0,0.16788296,16541 -152299,COc1ccc(Cl)c(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.27348167,10027 -152341,O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1,0,0.7414554,782 -152342,CCCCc1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1,1,0.22357006,12730 -152349,COCC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.16775174,16551 -152365,COc1nc(C#N)c(N2CCOCC2)o1,0,0.15309338,17618 -152371,COc1ccccc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.2068917,13800 -152378,O=C(O)COc1c(Cl)cccc1Cl,0,0.16838473,16505 -152382,COc1ccc(OC(C)C(=O)NCc2cccnc2)cc1,0,0.14763227,18018 -152409,COC(=O)COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.21756986,13088 -152423,CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1cccc(C(F)(F)F)c1,0,0.13590987,18892 -152430,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCC1,0,0.25495434,10946 -152440,CC(C)(C)OC(=O)NC(CCCCNC=O)C(=O)O,0,0.3095129,8498 -152491,CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1,0,0.25400007,11005 -152492,Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(C)C,0,0.08373362,22186 -152502,COc1ccccc1N(CC(=O)Nc1ccc(F)c(F)c1)S(C)(=O)=O,0,0.14913242,17916 -152509,COc1ccc2oc(=O)c(C(=O)O)cc2c1,0,0.1511311,17748 -152516,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1,0,0.3164402,8220 -152543,CC1CCC(N2CCN(c3ncccn3)CC2)CC1,0,0.19344415,14685 -152571,COCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.16863665,16490 -152579,Fc1ccccc1OCCCCn1cncn1,0,0.2498862,11222 -152583,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.3812028,6065 -152593,COc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.2297784,12361 -152595,CCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.24683516,11366 -152597,CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.20229441,14080 -152620,CCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1,0,0.13194504,19206 -152630,CC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,0,0.1575299,17300 -152639,Cc1ccc(N(C(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C,0,0.10040242,21341 -152641,Nc1nnc(SCc2ccc(F)cc2Cl)s1,0,0.3427208,7247 -152669,COc1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.25906527,10720 -152710,FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1,0,0.28531677,9485 -152720,COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1OC,0,0.25153035,11143 -152726,O=C(NCc1ccccn1)c1ccc(COc2ccc(Cl)cc2)o1,0,0.3241345,7906 -152739,CC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.12231472,19926 -152770,COc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)c(OC)c1,0,0.14689527,18076 -152792,C=CCNC(=O)NC(=S)c1ccccc1,0,0.1760762,15943 -152793,O=c1oc2cc(O)ccc2c2c1CCCC2,0,0.5242534,3100 -152799,O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16421291,16816 -152809,O=C1CC(N2CCOCC2)C(=O)N1c1ccccc1Cl,0,0.18329582,15442 -152818,COc1cc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)cc1Cl,0,0.5861771,2300 -152830,Cc1cc(=O)[nH]c(SCc2cccc(Br)c2)n1,0,0.3734213,6281 -152880,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1,0,0.10127919,21266 -152883,CC(O)CN(Cc1cccc(Cl)c1)CC(C)O,0,0.25557858,10911 -152884,CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O,0,0.12484679,19729 -152893,CCOC(=O)c1cnn2c(N)c(C#N)nnc12,0,0.21061178,13537 -152902,CS(=O)(=O)NCCSc1nnnn1-c1ccccc1,0,0.19367975,14669 -152905,CCn1cnc2sc(C(=O)O)c(C)c2c1=O,0,0.12567103,19655 -152907,CSc1ccccc1NC(=O)c1ccncc1,0,0.15912929,17192 -152910,CCC1=NC(c2ccc(OC)cc2OC)N(O)C1(C)C,0,0.246596,11377 -152931,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCOCC2)cc1,0,0.11903165,20157 -152936,Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1,0,0.63184965,1779 -152975,Cc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl,0,0.22250648,12792 -153004,CCCNC(=O)N1CCN(c2ncccn2)CC1,0,0.13118626,19263 -153013,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1,0,0.26221073,10564 -153020,c1nnn(C23CC4CC(CC(C4)C2)C3)n1,0,0.4041087,5466 -153046,CC(C)Oc1c(Cl)cc(CNC(C)(C)CO)cc1Cl,0,0.5233547,3120 -153056,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,0,0.18118903,15605 -153059,O=C(Nc1ccc(N2CCCCC2)c(C(=O)O)c1)c1ccco1,0,0.15682746,17352 -153070,CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,0,0.17033125,16365 -153076,Cc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1,0,0.3442218,7193 -153095,CCOC(=O)C1CCCN(CCCc2ccccc2)C1,0,0.14699547,18069 -153126,COc1ccccc1OCc1nc2ccccc2[nH]1,0,0.40763348,5382 -153144,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2,0,0.3521278,6936 -153151,COC(=O)c1ccc(O)c(Sc2cc(C(=O)OC)ccc2O)c1,0,0.3941659,5728 -153157,C=Cc1cccc(NC(=O)COc2ccccc2)c1,0,0.29739892,8981 -153173,COC(=O)Cc1csc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.19939864,14277 -153183,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07576186,22528 -153192,COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,0,0.29245985,9187 -153206,CC(C)(Oc1cccc2ccccc12)C(=O)O,0,0.27178282,10116 -153223,CCOC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OCC)c1,0,0.13799828,18717 -153241,CCOCC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.19944088,14274 -153253,CCC(C)Oc1cccc(OCCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.16241167,16964 -153261,CC(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.10243841,21207 -153326,Cc1ccc(C(C)NC(=O)C2CCCO2)cc1C,0,0.21595407,13186 -153327,O=C(NCCOc1ccccc1)c1ccc2c(c1)OCO2,0,0.19291387,14722 -153356,COC(=O)c1cn(C(=O)OC)c2ccccc12,0,0.1820353,15537 -153361,CCOC(=O)CNC(=O)c1cnn2cccnc12,0,0.15357555,17575 -153365,O=C(c1ccc(Cl)cc1)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.591456,2241 -153393,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.12413282,19781 -153421,COc1cc(OC)c(OC)cc1CN1CCN(c2ccccc2OC)CC1,0,0.43731096,4723 -153422,CS(=O)(=O)N1CCN(C(=O)Cc2cccs2)CC1,0,0.100891836,21300 -153424,CCOC(=O)N1CCN(C(=O)c2cccc(OC)c2OC)CC1,0,0.117635645,20241 -153472,O=C(Cc1c(F)cccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.11970312,20105 -153475,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.09122374,21823 -153482,Cc1ccc(C)c(NC2=NS(=O)(=O)c3ccccc32)c1,0,0.3827616,6021 -153497,COc1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.24703555,11350 -153508,CN(C)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.06764157,22821 -153526,CCc1nc(SCC(=O)Nc2ccnc3ccccc23)n[nH]1,0,0.2320703,12202 -153562,Cc1ccc(S(=O)(=O)c2nc(C(C)(C)C)oc2N2CCOCC2)cc1,0,0.3850864,5949 -153572,Cc1noc(C)c1C(=O)Nc1c(F)cc(F)cc1Br,0,0.21063972,13534 -153577,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1C,0,0.18131568,15596 -153584,COC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.27388582,10004 -153589,Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21,0,0.5148292,3273 -153593,O=C(O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.27448466,9978 -153597,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,0,0.17142728,16290 -153602,CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.31818274,8145 -153636,CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1,0,0.19396402,14643 -153654,CC(=O)NC(=O)NC1CSCC1OC(C)=O,0,0.13595961,18885 -153658,CCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.18862803,15025 -153701,CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.16551934,16725 -153724,CCOc1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccccc2)cc1,0,0.13492513,18975 -153725,Cc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1C,0,0.16493747,16771 -153727,CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1,0,0.14595577,18140 -153730,COCc1cc(C)nc2sc(C(=O)OC(C)C)c(N)c12,1,0.6000503,2155 -153732,Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,0,0.16565974,16716 -153742,CCCCc1c(O)n2c(nc3ccccc32)[nH]c1=O,0,0.37663376,6201 -153765,Cc1ccc(OCC(=O)NCc2ccco2)cc1C,0,0.21062896,13536 -153803,COc1ccccc1/C=C/CN1CCOCC1,0,0.22994912,12345 -153814,COCCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.12952101,19405 -153820,O=C(c1cccc(Br)c1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.14902996,17920 -153848,O=C(Nc1ccccc1Oc1ccccc1)c1cnccn1,0,0.23787875,11854 -153849,CCCCOc1ccc(C(=O)NCc2ccccn2)cc1,0,0.16571687,16706 -153856,CCNC(=O)N1C(CC(=O)OCC)C(=O)NC2CCCCC21,0,0.053024247,23176 -153868,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c3ccccc23)C1,0,0.11267514,20561 -153875,O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1,0,0.15604655,17408 -153899,Cc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1778957,15819 -153900,O=C(Nc1cccnc1)c1c(F)cccc1F,0,0.107147396,20931 -153902,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.14407338,18280 -153910,O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Br)cc1,0,0.33231097,7611 -153923,COc1ccc(-c2noc(-c3ccco3)n2)cc1OC,0,0.20930609,13628 -153928,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2,0,0.114904515,20426 -153985,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.14035843,18531 -153987,CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.3588209,6720 -154024,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.30970064,8486 -154028,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.12276444,19887 -154045,CCc1cc2c(SCC(=O)O)ncnc2s1,0,0.23288687,12139 -154055,Cc1cc(C)n(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1,0,0.10687411,20952 -154062,Brc1cccc(-c2nnco2)c1,0,0.18733653,15125 -154090,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(F)c1,0,0.38468793,5964 -154093,COc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1,0,0.27921677,9753 -154104,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12126326,19994 -154106,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1,0,0.19895387,14308 -154118,CC(=O)N(C)c1ccc(NC(=O)c2ccco2)cc1,0,0.19169709,14811 -154155,COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.1652436,16745 -154187,C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.16508988,16760 -154206,CCN(CC)C(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl,0,0.24205905,11643 -154208,Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1,0,0.47990617,3884 -154210,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.056531742,23108 -154226,COc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.070370905,22731 -154228,COc1ccccc1CC(=O)N1CCCC1,0,0.101279244,21265 -154235,COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1O,0,0.3553675,6836 -154236,Cc1ccccc1C(NC(N)=O)c1ccccc1,0,0.19609235,14488 -154242,O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.16164605,17020 -154257,CCCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.35532236,6837 -154261,COc1ccccc1N1CCN(C(=O)CSc2nc3ncnc(N)c3[nH]2)CC1,0,0.43903774,4679 -154273,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.13358974,19079 -154289,N#Cc1cn(CCOc2ccccc2F)c2ccccc12,0,0.57642007,2415 -154291,COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.25300315,11067 -154310,O=C(NCc1ccccn1)c1cc2cc(Br)ccc2oc1=O,0,0.25283378,11081 -154324,CC1CN(S(=O)(=O)Cc2ccccc2)CC(C)O1,0,0.21144141,13482 -154326,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.13480079,18991 -154352,O=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1,0,0.3910151,5808 -154369,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC1CCCC1,0,0.11614969,20339 -154390,CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.08493026,22146 -154396,CCN(CC)CC(=O)c1ccc(-c2ccccc2)cc1,0,0.54665816,2816 -154408,COc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1,0,0.093583874,21700 -154457,CSc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2422598,11629 -154492,COc1ccc(C(=O)c2oc3ccccc3c2N)cc1,1,0.69494385,1149 -154498,COc1ccccc1OCCNC(=O)c1ccccc1C,0,0.22443274,12683 -154503,c1csc(-c2nc3ccccc3[nH]2)c1,0,0.33588386,7478 -154527,CCOCCCNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1,0,0.1350524,18960 -154558,C=CCN1C(=O)CSC1=Nc1cccc(O)c1,0,0.25071955,11171 -154561,Cc1c(C(=O)NC(C)c2ccncc2)oc2ccccc12,0,0.2739548,9999 -154583,O=S(=O)(c1ccc(Br)c2nsnc12)N1CCOCC1,1,0.2066461,13818 -154584,CCN(CC)c1nc2n(c(=O)n1)CCO2,0,0.20274918,14057 -154586,COc1ccc(OC)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.40415162,5462 -154588,CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1,0,0.1841504,15379 -154597,CC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.039928358,23362 -154610,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.22341025,12735 -154640,CCOc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.08399647,22177 -154643,COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.6631407,1425 -154645,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F,0,0.7023316,1083 -154670,Cc1ccccc1N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1,0,0.7409949,785 -154681,COCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.3715955,6339 -154691,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.13008595,19348 -154705,COc1cc(NC(=O)C2CC=CCC2C(=O)O)c(OC)cc1Cl,0,0.17146613,16286 -154719,COCc1nc2ccccc2n1CCCOc1ccccc1,0,0.43257558,4825 -154721,O=C(O)c1cccc(COc2ccccc2Cl)c1,0,0.259897,10682 -154733,CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1,0,0.33132014,7646 -154742,O=C(O)c1ccccc1C(=O)Nc1ccccn1,0,0.092909954,21734 -154747,COc1cccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c1,0,0.12121401,19995 -154748,Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1,0,0.32554978,7861 -154762,CCOc1ccc(N2C(=O)CC(n3nc(C)cc3C)C2=O)cc1,0,0.15775593,17287 -154801,CCOc1nc(C)ccc1-c1noc(-c2ccco2)n1,0,0.32262033,7965 -154805,O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccco1,0,0.13267389,19147 -154810,Cc1cccc(CNC(=O)c2ccccc2N)c1,0,0.25562447,10909 -154823,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)c1ccccc1,0,0.21554677,13205 -154830,COc1ccc(NC(=O)CSc2nccc(C)n2)cc1,0,0.13969433,18598 -154843,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(N)=O,0,0.2545168,10969 -154846,COc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.24928601,11237 -154853,CCc1ccccc1Nc1nc(=O)[nH]nc1C,0,0.18052728,15655 -154854,CCCC(=O)c1c(NC(C)C)cc(C)oc1=O,0,0.19394958,14644 -154857,COc1cccc(OCCNC(=O)c2cccc(OC)c2)c1,0,0.22623384,12557 -154861,Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.22041328,12922 -154877,CCSc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.32924277,7716 -154902,O=C(Nc1cccc(C(F)(F)F)c1)C1C2CC3OC(=O)C1C3C2,0,0.26760054,10291 -154909,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1,0,0.33376172,7555 -154915,OCCN(Cc1ccccc1)CC1CCCCC1,0,0.21314144,13364 -154924,CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.558454,2651 -154930,O=C(CCCOc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.16781794,16546 -154950,Cc1cc(C)nc(N2C(=O)CC(Cc3ccccc3)C2=O)n1,0,0.23152524,12224 -154956,COc1ccccc1C(=O)Nc1ccccc1SC,0,0.2843863,9528 -154958,CS(=O)(=O)Nn1cnc2ccccc2c1=O,0,0.14021175,18546 -154968,CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O,0,0.51861787,3194 -154991,COc1ccc(OCC(O)COc2ccc(OC)cc2)cc1,0,0.45580778,4321 -154993,Cc1c(C(C)NC(=O)Nc2ccc(F)cc2F)cnn1C,0,0.1742685,16070 -154997,CCOCCc1nnc(NC(=O)COC)s1,0,0.10809373,20857 -155005,Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1,1,0.1392994,18623 -155006,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.15077817,17776 -155007,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.15021251,17828 -155015,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1c(F)c(F)c(OC)c(F)c1F,0,0.49419644,3596 -155032,COCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1,0,0.4105807,5304 -155035,CC1CC2(C)Oc3ccccc3C3OCC1(CO)C(C)C32,0,0.5010983,3488 -155045,Cc1ccc(C)c(N(CC(=O)N(C)C)S(C)(=O)=O)c1,0,0.15631293,17388 -155058,COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1,0,0.17401755,16092 -155061,COc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,0,0.57487154,2434 -155069,Brc1cc2[nH]cnc2c2ccccc12,0,0.5109278,3332 -155087,Cc1c(Cl)cccc1NC(=O)CN1CCN(CCO)CC1,0,0.16042091,17105 -155095,CS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,0,0.08497828,22142 -155096,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)ccc3nsnc23)CC1,0,0.39027426,5830 -155109,Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.33704683,7435 -155113,O=C(NCCCn1ccnc1)C1CC(c2cccc(Br)c2)=NO1,0,0.35752496,6766 -155123,CC1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.04800261,23267 -155150,CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13762091,18747 -155151,O=C(NCc1cccc(Cl)c1)c1cccnc1,0,0.17516103,16008 -155179,COc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.17854467,15776 -155202,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1,0,0.19275099,14731 -155213,CC(=O)c1cccc(NC(=O)NC(C)c2ccncc2)c1,0,0.15645665,17377 -155238,CNc1nc(C)nc(-n2nc(C)cc2C)n1,0,0.19977273,14246 -155246,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.22904027,12397 -155253,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1,0,0.13102126,19276 -155268,OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1,0,0.18846607,15040 -155273,CSc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1SC,0,0.30313665,8749 -155278,Nc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1,0,0.41622153,5172 -155293,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(C)o2)c1,0,0.47574672,3961 -155294,CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1,0,0.16006353,17135 -155335,COc1ccc(OC(C)C(=O)N2CCc3ccccc3C2)cc1,0,0.19549295,14535 -155348,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.07442359,22593 -155359,CCOC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.18875182,15019 -155381,COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.23835313,11821 -155385,CN(c1ccc(C(=O)NCc2ccco2)cc1)S(C)(=O)=O,0,0.100396484,21342 -155393,Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21,0,0.21649122,13147 -155418,CC(=O)c1cc(C)ccc1OC(=O)c1cccnc1,0,0.200049,14224 -155448,CC1=C(C(=O)Nc2ccccc2)SCCO1,0,0.20842849,13698 -155464,CCOC(=O)c1ccc(NC(=O)COC)cc1,0,0.1438031,18296 -155465,Cn1cc(C(=O)c2ccccc2)cc1-c1nc2ccccc2n1C,0,0.64320266,1642 -155476,O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1,0,0.45808297,4281 -155483,Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)no1,0,0.6283336,1821 -155522,CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2,0,0.2944933,9108 -155530,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.47205043,4026 -155534,COC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C,0,0.13524374,18941 -155547,O=C1c2ccccc2C(=O)N1OCc1ccccc1,0,0.31688645,8196 -155558,Cn1cc(-c2nc3ccccc3[nH]2)c2ccccc21,0,0.67554337,1313 -155588,O=C(Nc1ccccc1Cl)c1cnccn1,0,0.19639169,14469 -155594,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(OC)cc1,0,0.17407669,16086 -155631,Cc1ccccc1NC(=O)CSCCO,0,0.1187936,20176 -155656,CCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.119986616,20084 -155664,COc1ccc(Br)cc1C(=O)O,0,0.10870696,20827 -155671,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.08522879,22132 -155687,C=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.14054957,18517 -155723,Cc1oc(C)c(C(=O)O)c1COc1ccc(C(=O)O)cc1,0,0.30358535,8726 -155730,CC(=O)Nc1cccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1,0,0.31675982,8203 -155732,CCCCSc1nnc(-c2ccc(NC(=O)CC)cc2)n1C,0,0.10867801,20828 -155797,O=C(Oc1ccccc1)c1cc2ccccc2o1,0,0.28936535,9320 -155805,Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C,0,0.40526423,5433 -155807,CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,1,0.19703846,14426 -155839,COc1cc(C)nc(NS(=O)(=O)c2ccccc2)n1,0,0.23652449,11914 -155840,COC(=O)c1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.21103081,13510 -155841,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,0,0.14643219,18102 -155851,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1,0,0.16705434,16607 -155866,CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3,0,0.46779487,4103 -155872,COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C,0,0.1457684,18147 -155925,COc1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,0,0.2664625,10344 -155938,O=S(=O)(Cc1ccccc1)NCc1cccnc1,0,0.18101123,15619 -155945,CCN1CCN(c2ncnc3ccc(Br)cc23)CC1,0,0.48198298,3836 -155950,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1,0,0.61583817,1965 -155971,CCSc1nc(=S)n(CC)c(C)c1C(C)=O,0,0.23995638,11742 -155980,Cc1nc(SCC#N)c2c(C)c(C)sc2n1,0,0.64552194,1609 -155983,CCC(CC)C(=O)NCc1ccccc1Cl,0,0.16281988,16930 -156010,CCCCNC(=O)c1cccc(C(=O)NCCCC)c1,0,0.15971248,17157 -156018,Fc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.21895714,13003 -156023,CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1,0,0.21419396,13290 -156036,Cc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1,0,0.4651563,4148 -156045,O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.26400995,10464 -156060,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1,0,0.37631825,6208 -156062,CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.18135239,15594 -156107,CC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1,0,0.16178672,17008 -156118,Cc1cccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1C,0,0.22051844,12914 -156121,CC(=O)Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1,0,0.15703054,17334 -156128,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccccc1,0,0.16911986,16451 -156157,O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1,0,0.3230248,7951 -156168,O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.19111818,14857 -156205,O=C(c1ccccc1)C1CCc2occc2C1=O,0,0.25029287,11193 -156208,CC(C)(C)c1ccccc1NC(=O)c1cccnc1,0,0.2506196,11184 -156215,COc1ccccc1NC(=O)CN1CCCCC1,0,0.17841654,15785 -156261,Cn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.26931295,10236 -156282,COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.21319519,13360 -156289,CCSc1nnc(NC(=O)C2CCCCC2)s1,0,0.16408059,16829 -156316,CS(=O)(=O)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.13521877,18945 -156318,C=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S,0,0.21457405,13259 -156328,COC(=O)N(c1ccccc1)P1(=S)OCCO1,0,0.14956383,17879 -156345,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.20379163,13979 -156359,COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.24055274,11720 -156368,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1,0,0.5306828,3027 -156383,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC(C(N)=O)C2)c1,0,0.0761543,22509 -156384,COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.18597847,15240 -156396,Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.53000844,3038 -156405,Cc1ccc2oc(-c3ccccc3C(=O)O)cc(=O)c2c1,0,0.4713215,4040 -156423,Clc1ccc(-c2nnc3ccccn23)cc1,0,0.31544968,8250 -156436,COc1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1,0,0.22673492,12525 -156457,CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,0,0.25411302,10998 -156461,c1ccc(-c2nc(C3CCCCC3)no2)cc1,0,0.23417199,12050 -156479,CC1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1,0,0.07652703,22493 -156517,COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl,0,0.41706517,5152 -156537,CN(C)S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.119078256,20153 -156567,COc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1,0,0.3986975,5624 -156571,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.082924426,22222 -156583,COc1ccc(C)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.16689956,16616 -156588,Cc1noc(C)c1CSc1nnc2ccc3ccccc3n12,0,0.29588318,9046 -156591,CCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,0,0.19555704,14530 -156598,Nc1nnc(SCc2ccc(F)cc2)s1,0,0.15272798,17633 -156606,O=C(O)c1ccc(COCC(F)(F)F)cc1,0,0.15639679,17381 -156627,Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.45814312,4279 -156649,Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,0,0.08258101,22237 -156660,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,1,0.6901129,1195 -156698,CCOC(=O)NC(=O)CSc1nnc(C)s1,0,0.11333891,20518 -156700,CC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1,0,0.20172589,14124 -156701,CCCN(CCO)Cc1cccc(Cl)c1,0,0.29180998,9215 -156721,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1,0,0.23456046,12034 -156725,CCOc1ccc(C(C)(N)C(=O)O)cc1,0,0.22332646,12742 -156735,CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1,0,0.18210709,15529 -156741,COc1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1,0,0.24589391,11424 -156750,COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c1,0,0.15518719,17475 -156760,COc1ccc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)cc1,0,0.37510157,6239 -156766,Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1,0,0.4171816,5149 -156773,CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.13527574,18939 -156781,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1,0,0.10051866,21334 -156815,O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1,0,0.441675,4618 -156831,Cc1ccc(C)c(N(CC(N)=O)S(C)(=O)=O)c1,0,0.12169769,19973 -156843,Cc1cc(C(F)(F)F)n2nc(C(=O)O)c(Cl)c2n1,0,0.30271533,8771 -156860,O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(F)cc1,0,0.26328534,10510 -156865,COc1ccc(NC(=O)CN2CCC(C)CC2)cc1,0,0.35878822,6721 -156875,NC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21,0,0.27280903,10063 -156885,N#CCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.2198802,12952 -156894,Cc1ccc2nc(S(=O)(=O)O)[nH]c2c1,0,0.28574237,9463 -156925,COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1,0,0.78508306,541 -156943,CSc1nc(NCC(C)C)nc(N2CCOCC2)n1,0,0.23532134,11988 -156948,Cc1cc(C)c2ccc(C)[n+]([O-])c2c1O,0,0.5155091,3257 -156966,CCOc1ccc2nc(C(C)O)[nH]c2c1,0,0.21186092,13453 -156996,COc1ccc(-c2noc(CN3CCOCC3)n2)cc1OC,0,0.1393452,18619 -157011,O=C(O)CCSc1nc2ccccc2s1,0,0.20627038,13838 -157032,O=C1CC2(CCCCCC2)Oc2ccccc21,0,0.19272965,14732 -157043,O=C1CC2(CCCCC2)Oc2ccc(F)cc21,0,0.12486485,19727 -157050,CCC(C)[C@H]1CN=C(N)N1CCc1cccc(F)c1,0,0.22110741,12883 -157057,CCCCN1C(N)=NC[C@@H]1c1ccccc1,0,0.20861897,13684 -157062,Cc1ccc(C2=NOC(C)(c3nnc(-c4ccncc4)o3)C2)cc1,0,0.30349454,8732 -157066,O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.545822,2828 -157081,CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.14153138,18456 -157110,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C,0,0.12795927,19504 -157117,CCN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.11788209,20224 -157130,COCCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.11057815,20689 -157133,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.27237695,10087 -157141,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.14250575,18385 -157151,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.10588087,21009 -157165,CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O,0,0.15817769,17250 -157169,CC[C@@H](C)CN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.13130149,19251 -157178,CCN1C(=O)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C,0,0.11981335,20099 -157185,COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1,0,0.14974187,17862 -157188,CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.12707916,19562 -157212,Cc1nc(C(=O)O)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.29834467,8941 -157254,CNC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.31351852,8321 -157303,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.51226884,3309 -157311,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0,0.13042085,19324 -157352,CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)NC(=O)N1CCCCCC(=O)O,0,0.46870992,4091 -157354,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc(Cl)c1Cl,0,0.22612561,12561 -157362,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccccc1C(F)(F)F,0,0.22394162,12715 -157374,COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC,0,0.1662747,16662 -157390,CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC,0,0.15887275,17210 -157403,CCCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCCC,0,0.106625535,20966 -157439,CCCCN(C)C(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1,0,0.1449166,18208 -157452,Cc1ccc(-c2noc(CCC(=O)NCCN3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.18865284,15023 -157464,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.15443155,17527 -157496,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.64447033,1626 -157501,CCCCn1c(=NC(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.92692393,49 -157511,CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC,0,0.054503486,23143 -157524,COc1ccc(-c2nc(C3CCCCC3)c3cc(OC)ccc3n2)cc1,0,0.8536192,231 -157526,CCC(=O)c1cn([C@H](CCC(OC)OC)CC(=O)OC(C)(C)C)cc1CC,0,0.15200272,17687 -157548,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(OC)cc1,0,0.3060348,8635 -157566,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(Br)c1,0,0.5085226,3382 -157578,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.14861181,17945 -157582,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.17033891,16364 -157583,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.15188943,17697 -157594,CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C,0,0.14097607,18492 -157595,CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NC(C)C,0,0.16512877,16753 -157615,Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.8484018,248 -157629,Cc1ccc(N2C(=O)N3[C@H](c4cccc(C)c4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.15526782,17466 -157630,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.13166314,19223 -157658,CC(C)=CCc1c(O)cc2c(=O)c3ccc(O)cc3oc2c1O,0,0.8213166,367 -157678,O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,0,0.52398956,3104 -157680,C=C1[C@@H](OC(C)=O)[C@]23C[C@@H]1[C@@H](OC(C)=O)CC2[C@]12C4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O,0,0.38620302,5924 -157690,O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,0,0.6688658,1367 -157693,COc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OC)c1,0,0.7557371,705 -157709,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](O)C1[C@]4(O)C[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.45393062,4355 -157713,CN1CCC23c4ccccc4NC1C21CCN(C)C3Nc2ccccc21,0,0.44676572,4517 -157719,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@@H]14,0,0.23331426,12109 -157737,Oc1ccc(C[C@@H]2CNCCN2CCc2cccc(F)c2)cc1,0,0.4114295,5281 -157760,Oc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.5530171,2720 -157768,CC(O)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.26345402,10501 -157784,CCCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.18343729,15430 -157793,O=C(NCc1cccc(Br)c1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.6784373,1288 -157826,COc1ccc(OC)c(C(=O)Nc2ccc3[nH]ccc3c2)c1,0,0.5693101,2495 -157828,COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1,0,0.63647294,1724 -157831,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.32377088,7921 -157842,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccccc23)c1,0,0.42587242,4976 -157843,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc(F)c2)=NO1,0,0.31336138,8329 -157845,COc1ccccc1C1=NOC(C)(c2nnc(Cc3ccccc3)o2)C1,0,0.32678032,7805 -157865,O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O,0,0.43845096,4693 -157887,C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2,0,0.44145635,4624 -157930,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,0,0.66844714,1372 -157948,O=C(O)/C=C/c1ccc(O)cc1,0,0.21712431,13111 -157950,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0,0.24223644,11632 -157968,COC(=O)C(N)CCCCN,0,0.21985112,12954 -157969,CCC/C=C1/CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1,0,0.17136265,16295 -157980,O=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C/CCO)CCCO1,0,0.18626094,15220 -157991,CCC/C=C1/CCCOC(C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1,0,0.093588084,21698 -158013,COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1cccnc1)c1ccccc1,0,0.15715039,17328 -158082,COCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.8721657,158 -158087,COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1,1,0.7347414,826 -158096,COc1ccc(C2C=C(C)Nc3ncnn32)cc1,0,0.21433288,13281 -158115,CC(C)C(=O)NCCc1nc(-c2ccccc2Cl)no1,0,0.10891123,20812 -158119,COC(=O)CNC(=O)C1Nc2ccccc2C2C=CCC12,0,0.18574028,15261 -158125,CCOC(=O)CCCCCNC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.08740246,22022 -158136,FC(F)(F)c1ccccc1C1=CC(c2ccccc2)n2ncnc2N1,0,0.69254065,1171 -158144,Cc1ccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)cc1,0,0.57750094,2405 -158226,Cc1ccc(S(=O)(=O)n2cccc2C)cc1,0,0.25433442,10981 -158230,O=[N+]([O-])c1ncc(Br)cc1Nc1ccccc1,0,0.43321604,4809 -158237,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2-c2ccccc2)cc1,0,0.32441342,7894 -158255,OCCNc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.46060044,4231 -158258,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,0,0.27056235,10176 -158268,Cc1ccc(S(=O)(=O)NNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1,0,0.24233317,11626 -158286,CC(=O)NC(c1ccc(C(C)C)cc1)c1c(O)ccc2ccccc12,1,0.8419767,274 -158287,Cn1nccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.2635505,10490 -158293,Clc1ccc(Nc2ccc3ccccc3n2)cc1,0,0.66566986,1407 -158296,CC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1,0,0.16781227,16547 -158335,S=C(NCCc1ccccc1)N/N=C/c1cccs1,0,0.3367065,7447 -158336,O=c1onc(-c2ccccc2Cl)n1-c1ccccc1Cl,0,0.62495255,1854 -158342,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)NCC2,0,0.66315866,1424 -158354,O=S(=O)(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.3797252,6117 -158366,COc1ccc(CN2CCCCCC2)cc1OC,0,0.14627092,18115 -158367,Cc1cccc(NC(=O)c2ccccc2C(=O)Nc2cccc(C)c2)c1,0,0.6007781,2143 -158373,O=C(Nc1sc2c(c1C(=O)NCC(O)CO)CCCC2)c1ccccc1,0,0.42774,4938 -158388,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0,0.29022354,9269 -158393,O=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.20758763,13761 -158398,OCc1nc2ccccc2n1CCOc1ccccc1,0,0.36488932,6554 -158425,CCNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.20605832,13850 -158453,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.18846805,15039 -158459,O=C(Nc1ccccc1)Nc1ccc(Cl)nc1Cl,0,0.43626675,4744 -158462,CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1,0,0.605997,2073 -158465,C=CCNC(=S)N1N=C(c2ccco2)CC1c1ccco1,0,0.10628197,20985 -158476,CNC(=S)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.78155196,559 -158477,CC(=O)Oc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.2541987,10992 -158499,COc1cccc(CNc2nc3ccc(NC(C)=O)cc3s2)c1,0,0.6478538,1585 -158512,CCOc1ccc(C(=O)CCC(=O)Nc2ccccc2C)cc1,0,0.12531696,19694 -158515,Brc1ccccc1OCCN1CCCC1,0,0.22747089,12483 -158522,Cc1ccc(CNC(=O)C2CCCC2)cc1,0,0.1843174,15364 -158530,COc1cccc(NC(=O)C2CCCC2)c1,0,0.18912444,14997 -158572,C=CCc1ccc(OCCCNC2CCCC2)c(OC)c1,0,0.19771802,14380 -158587,O=C(NCCN1CCOCC1)c1cccc(Br)c1,0,0.15107897,17755 -158593,O=CN1c2ccccc2CSc2ccccc21,0,0.53514886,2975 -158599,Oc1ccc(-n2nnnc2SCc2ccccc2Br)cc1,0,0.550798,2744 -158619,CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Cl)c1OCC(=O)OC,0,0.38175416,6050 -158620,O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.22364502,12725 -158627,CC(=O)Nc1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1,0,0.26263276,10541 -158656,Cc1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cs1,0,0.39777526,5641 -158662,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.45161498,4403 -158676,CN=C1S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1C,0,0.75848895,685 -158689,C=CCc1cc(C=Nc2ccc(N3CCOCC3)cc2)cc(OCC)c1O,0,0.6448192,1620 -158696,Cc1nc(Cl)sc1C(=O)Nc1ccc(F)cc1,0,0.42904347,4908 -158702,COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.2671515,10312 -158703,Cc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(C)c1,0,0.3536575,6888 -158713,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccccc1F,0,0.12485396,19728 -158737,CCNC(=S)Nc1ccc2c(c1)oc1ccccc12,0,0.5047439,3429 -158745,CC(C)C1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.1460455,18132 -158765,Nc1ccc(CCC(=O)N2CCCC2)cc1,0,0.14018102,18549 -158768,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.18062837,15647 -158779,Nc1ccc(Sc2ccccc2Cl)nc1,0,0.37679717,6198 -158790,COc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3OC)c3ccccc3n2)c1,0,0.9229356,56 -158795,O=C(Nc1ccc2c(c1)CCC2)c1cccc(OC(F)F)c1,0,0.3626135,6612 -158815,Cc1ccc(Sc2ncccc2O)cc1,0,0.44340402,4577 -158818,c1ccc(C[n+]2ccc3ccccc3c2)cc1,0,0.37778884,6178 -158825,Cc1ccc(NC(=O)C2CCCC2)cc1Cl,0,0.24454382,11496 -158841,Cc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c(C)c2)cc1C,0,0.23318422,12119 -158850,Cc1ccc(NC(=O)c2ccccc2F)c(NC(=O)c2ccccc2F)c1,0,0.5537572,2709 -158882,CSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.5853476,2306 -158894,CCc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14189053,18426 -158911,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.19430704,14619 -158917,N#Cc1ncccc1CCc1cccc(Cl)c1,0,0.35891,6718 -158918,COc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.80371773,440 -158936,CN(C(=O)/C=C/c1ccccc1)C1CCCCC1,0,0.4514896,4406 -158945,COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1F,0,0.6651982,1409 -158948,COc1cc(C=O)ccc1OC(=O)Nc1ccccc1,0,0.45064428,4428 -158950,COCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.32090613,8029 -158957,COCc1nc2ccccc2n1CCc1ccccc1,0,0.37900245,6138 -158965,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1C,0,0.4334131,4806 -158984,COc1ccc(CCCC(=O)NCCc2ccccc2)c(C)c1,0,0.17868263,15765 -159017,CCOC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.24859643,11267 -159028,Cc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Br,0,0.25765902,10797 -159039,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.27911794,9760 -159045,Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.34928933,7023 -159059,COc1cc(OC)c(C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.71226496,1002 -159060,Cc1ccccc1C(=O)Oc1cccc2c(O)cccc12,0,0.72883207,873 -159086,CC(C)c1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1,0,0.51647055,3236 -159101,Cc1ccc(CNCCc2ccc(F)cc2)s1,0,0.43583333,4749 -159116,Cc1ccc(CNCCc2ccccc2F)s1,0,0.27640522,9875 -159150,CCCCCCC(Cl)(Cn1ccnc1)c1ccccc1,0,0.610187,2027 -159152,Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccccc1,0,0.34630036,7125 -159155,CN(c1ccccc1C(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O,0,0.3929426,5757 -159205,COc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2,0,0.64475447,1622 -159215,Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1,0,0.6165816,1956 -159224,COc1cc(C(=O)NC2CCCCCCC2)cc(OC)c1OC,0,0.16118859,17055 -159241,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br,0,0.4412181,4629 -159243,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,0,0.144124,18275 -159247,COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)cc1,0,0.5174741,3217 -159259,COc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,0,0.6023524,2117 -159266,O=C1OC(CCl)CN1Cc1ccc([N+](=O)[O-])cc1,0,0.42688406,4955 -159270,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,0,0.2464715,11388 -159271,c1ccc(-n2cnc3ccccc32)nc1,0,0.2612593,10617 -159274,O=C(Nc1ccc(Br)cn1)c1cccc2ccccc12,1,0.5037576,3441 -159295,NC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]c1=O,0,0.45709643,4291 -159298,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.6295687,1802 -159300,Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1C,0,0.54648167,2821 -159306,Cc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.060048208,23037 -159317,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(C)o2)cc1,0,0.29945108,8895 -159322,CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccco3)c2)cc1,0,0.65643305,1500 -159331,Cc1ccc2scc(CN3CCCC3)c2c1,0,0.31818897,8143 -159357,c1ccc(CCc2ccncc2)cc1,0,0.21525615,13226 -159362,CN(c1ccccc1)c1ncccn1,0,0.2301514,12330 -159400,CC(C)Oc1ccccc1/C=N/n1nnnc1N,0,0.18757425,15104 -159408,COc1ccc(OC)c(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c1,0,0.24679868,11371 -159412,COc1cc(OC)nc(Oc2cccc(Cl)c2C)n1,0,0.57755667,2402 -159414,CCC(Sc1ncccc1Nc1ccccn1)C(=O)O,0,0.19140956,14833 -159442,FC(F)(F)c1nnc2ccc(N3CCCCC3)nn12,0,0.14156367,18453 -159457,COc1ccc(/C=C2\CCCCC2=O)cc1,0,0.4371213,4727 -159470,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC,0,0.6721209,1339 -159533,CC(C)[C@H](N[C@@H](C)c1ccccc1)c1c(O)ccc2ccccc12,0,0.73344535,838 -159541,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCCC2)c1,0,0.07783635,22436 -159593,COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.7923881,510 -159595,Oc1cccc2c3c(oc12)CCCC3,0,0.47034413,4064 -159600,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)c(Br)c2)cc1Br,0,0.2702001,10192 -159616,Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1[N+](=O)[O-],0,0.41463614,5214 -159642,Cc1ccc(Nc2ccncc2S(N)(=O)=O)cc1,0,0.23145206,12227 -159653,Cc1ccc(OCC(=O)Oc2cccc(C)c2)cc1,0,0.37847614,6154 -159660,COc1ccc(Br)cc1CNCC1CCCO1,0,0.24504197,11466 -159672,CC(=O)n1c(-c2ccccc2)c(-c2ccccc2)n(C)c1=O,0,0.4283202,4923 -159696,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,0,0.7375556,809 -159707,Cc1cc(Br)cc(C=Nc2ccc(N3CCOCC3)cc2)c1O,0,0.536489,2954 -159725,Clc1cccc(OCCOCCN2CCNCC2)c1Cl,0,0.3834809,6003 -159761,O=S(=O)(O)c1cccnc1SCc1ccccc1,0,0.16131735,17047 -159773,COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.38577387,5938 -159782,C=C(c1ccccc1C)[n+]1ccccc1,0,0.284485,9525 -159789,COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.530532,3030 -159828,CCc1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.087265044,22029 -159849,NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)nc1,0,0.25430152,10984 -159855,CCc1ccc(-c2cnc3nc[nH]c(=O)c3n2)cc1,0,0.49988177,3510 -159856,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.1635897,16862 -159874,Cn1ccnc1COc1ccc(/C=N/O)cc1,0,0.22700052,12506 -159885,CN(C)CCn1c(COc2ccccc2)nc2ccccc21,0,0.34190205,7273 -159893,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1,0,0.2146569,13255 -159894,Cc1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.5579623,2658 -159897,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.41583434,5188 -159898,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1Br,0,0.21644764,13149 -159899,Cc1cc(C)c(C)c(S(=O)(=O)NCCN2CCOCC2)c1C,0,0.17786808,15822 -159905,Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C,0,0.30825052,8546 -159908,O=C(NC1CCCCCC1)c1cc2ccccc2oc1=O,0,0.21013243,13576 -159955,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.12771444,19521 -159973,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.45456174,4347 -159974,C=C(C)CN(Cc1ccccc1)C(=S)Nc1ccccc1,0,0.30578035,8649 -159989,O=S(=O)(Nc1cccnc1)c1ccc(Br)c2ccccc12,0,0.37835696,6157 -159995,O[C@@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCOCC1,0,0.21858558,13023 -159997,CCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.33882987,7379 -160007,NC(=O)c1ccsc1NC(=O)CCc1ccccc1,0,0.1603594,17109 -160022,CN(CCCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.11947099,20124 -160025,Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1C,0,0.12921591,19429 -160027,CC(=O)Nc1ccc(-c2csc(NCCc3ccccc3)n2)cc1,0,0.45845482,4273 -160038,Clc1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.48593825,3765 -160039,CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C)cc2C1=O,0,0.2514901,11145 -160050,CCCC(CCC)c1nnc(NC(=O)c2ccco2)s1,0,0.1411191,18480 -160053,Cc1ccc(C)c(OCCCNCc2ccccc2)c1,0,0.45328337,4374 -160066,COc1ccc(N2CCN(C3CCCN(Cc4cccc(C(C)=O)c4)C3)CC2)cc1,1,0.3429959,7238 -160078,Cc1cc(C)c(OCCCCN(C)Cc2ccccc2)c(C)c1,0,0.618138,1941 -160086,CCOc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OCC)cc2)cc1,0,0.1795795,15710 -160096,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1,0,0.1701338,16380 -160102,N#Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.37259632,6305 -160109,CCC(C)c1ccccc1OCCCNC1CCCC1,0,0.258055,10780 -160113,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)c(C)c1,0,0.175357,15995 -160123,CCCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.37487218,6243 -160128,C/C=C/c1ccc(OCCNCc2ccccc2)c(OC)c1,0,0.6300745,1797 -160168,CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1OCC,0,0.38922924,5861 -160169,Cn1c(Nc2cccc(Cl)c2)nc2ccccc21,0,0.5531878,2719 -160181,CC(=O)c1ccccc1OCCOc1ccccc1C(C)=O,0,0.2877858,9376 -160183,Cc1c(NC(=O)N(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.18525293,15297 -160193,O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.29664385,9018 -160197,Cc1ccc2cccc(OCCCOc3ccccc3F)c2n1,1,0.69672734,1134 -160204,O=C(CC1CCCCC1)NCc1ccccc1Cl,0,0.18328685,15443 -160216,Cc1cc(Br)ccc1OCCOCCN1CCCC1,0,0.3348844,7518 -160242,CCCNC(=O)c1ccc(COc2ccc(C)cc2)o1,0,0.31562057,8241 -160244,Cc1cc(Cl)cc(C)c1OCCOCCNCc1ccccc1,0,0.56382275,2567 -160253,O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1,0,0.5478729,2796 -160263,COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.49485606,3589 -160267,CCOc1ccccc1OCCn1nc2ccccc2n1,0,0.4181347,5141 -160280,COc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.40127733,5551 -160289,Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1,0,0.31120458,8423 -160297,Cc1cc(C)c(OCCN2CCCC2)c(Cl)c1,0,0.39287353,5760 -160325,CCOc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.51466423,3275 -160337,CCOc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1OCC,0,0.28451473,9522 -160340,COc1ccc2oc(=O)c(C(=O)NC3CCCCCC3)cc2c1,0,0.30971545,8485 -160349,Cc1ccc(Cl)c(OCC(=O)N2CCc3ccccc3C2)c1,0,0.33154806,7637 -160358,Cc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1C,0,0.52764606,3064 -160364,CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1,0,0.624148,1863 -160365,CCN1C(=O)N(CC)c2cccc3cccc1c23,0,0.41597193,5183 -160375,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCOC,0,0.15759572,17295 -160378,CCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.29096228,9245 -160380,COCCNC(=O)c1cccc(OC2CCN(Cc3cccc(C(C)=O)c3)CC2)c1,0,0.15901563,17198 -160396,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1,0,0.27536425,9930 -160425,Cc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)cccc1C(=O)O,0,0.24060628,11715 -160456,CC(C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.13037764,19327 -160461,N/N=C(\c1ccccc1)c1cc(Br)ccc1N,0,0.42993015,4887 -160464,Cc1cc(C)c(C)c(OCCCCN(C)Cc2ccccc2)c1,0,0.5385897,2926 -160468,CCOc1ccccc1OCC(=O)Oc1ccc(C)c(C)c1,0,0.43187568,4844 -160469,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.2389509,11790 -160483,COc1ccc(OCCC(=O)Nc2ccccc2)cc1,0,0.24758443,11323 -160488,Cn1c(CSCc2ccc(F)cc2)n[nH]c1=S,0,0.2029539,14041 -160494,COc1ccccc1CC(=O)Nc1cccc2ccccc12,0,0.29530507,9071 -160496,O=C(O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1,0,0.32119617,8016 -160501,CCOc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.5924139,2230 -160506,CCc1sc(C(=O)NCCCn2ccnc2)cc1Br,0,0.23977031,11748 -160563,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(Br)cc2)=NO1,0,0.84817356,254 -160565,COc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccc(Cl)cc3)=NO4)c([N+](=O)[O-])c2)cc1,0,0.5121313,3311 -160568,Clc1cccc(Cl)c1OCCCCN1CCCCC1,0,0.3562078,6803 -160571,Cc1cc(Cl)cc(Cl)c1OCCN1CCCC1,0,0.4808996,3861 -160597,CCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1,0,0.34321848,7229 -160598,COc1cccc(C(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1,0,0.33864233,7384 -160610,COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1,0,0.42939064,4904 -160619,COc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1F,0,0.22825637,12440 -160658,C/C(=C\c1ccccc1)CN1CCN(C(C)C)C(CCO)C1,0,0.35503563,6848 -160666,COc1ccc2ccc(OC)c(/C=N/n3cnnc3)c2c1,0,0.3930189,5754 -160672,CC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1,0,0.19923504,14292 -160673,CC(C(=O)NC1CCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.16434298,16805 -160690,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1,0,0.47924826,3896 -160696,CCOc1cccc(CN2CCCC(CNC(=O)c3cccc(OC)c3OC)C2)c1,0,0.34587535,7142 -160716,O=C(CCC(=O)c1ccccc1)NC1CCCN(Cc2ccccc2F)C1,0,0.12795366,19505 -160720,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(CSC)o1)CC2,0,0.195049,14569 -160722,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1,0,0.28666893,9425 -160734,O=C(CN1CCCC1)Nc1cccc(Cl)c1Cl,0,0.20815778,13714 -160741,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.30630147,8628 -160755,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCC(F)(F)F)C1,0,0.22372352,12720 -160756,CCN(CC)CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.16169553,17015 -160758,CSCCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1,0,0.23598352,11952 -160800,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.23450899,12037 -160804,O=C(NCc1cccnc1)C1CC(c2cccc(Br)c2)=NO1,1,0.66523504,1408 -160811,COc1ccc(OC)c(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.3902238,5832 -160843,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCSC)cc2)CC1,0,0.041672863,23354 -160856,COc1ccc(C(=O)NCCSc2ccccc2C)cc1,0,0.24117903,11677 -160860,COc1cccc(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.21819346,13050 -160885,COc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.1985115,14343 -160893,COc1cc(CN2CCN(CC#Cc3ccccc3)CC2CCO)cc(OC)c1,0,0.39772362,5643 -160900,COc1ccccc1N1CCN(C2CCCN(Cc3cccc(O)c3)C2)CC1,0,0.4442265,4564 -160904,CSc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.20010675,14222 -160938,CN1CCN(C2CCN(c3cccc(Cl)c3)CC2)CC1CCO,0,0.23235817,12181 -160942,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(SC)cc3)C2)cc1,0,0.34567508,7146 -160963,Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.4437275,4574 -160965,COc1ccc(C)cc1S(=O)(=O)NC1CC1,0,0.16325948,16894 -160971,COc1cc(C(=O)NC2CCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.06426665,22934 -160977,CC(C)/C=C/CN1CCN(CCCc2ccccc2)C(CCO)C1,0,0.16932806,16435 -161031,Cc1ccccc1CC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1,0,0.23738928,11871 -161035,COC(c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(Cl)cc2)o1,0,0.12217153,19940 -161037,COC(=O)[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C,0,0.10933751,20787 -161075,CC(C)=CCN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.3143415,8289 -161102,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.16185029,17006 -161109,O=C(NCCc1ccccc1F)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08881953,21955 -161110,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CNC(C)=O)C1,0,0.087200254,22034 -161117,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.2080392,13727 -161135,CN(Cc1ccc(F)cc1)Cc1nc(-c2ccccc2)no1,0,0.21141805,13484 -161146,CCOc1ccccc1CN1CCCC(CNC(=O)Cc2ccc(OC)cc2)C1,0,0.33402193,7546 -161156,CC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.09258289,21753 -161181,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br,0,0.41871512,5125 -161199,CSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.35241094,6925 -161201,CCNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.13583656,18897 -161216,CC(C(=O)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.15161687,17716 -161223,CC(NC(=O)c1ccccc1[N+](=O)[O-])C1CC2CCC1C2,0,0.21300238,13371 -161225,COc1ccc(OC)c(NC(=O)C2CC2c2ccccc2)c1,0,0.30179006,8807 -161238,COc1ccc(OC)c(NC(=O)c2cc(OC(C)=O)cc(C(=O)Nc3cc(OC)ccc3OC)c2)c1,0,0.5840437,2319 -161255,Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.4486809,4471 -161266,OC1(c2ccc(Br)cc2)CCN(Cc2cccc(Br)c2)CC1,0,0.510136,3344 -161273,CCOC(=O)N1CCC(Nc2cccc(C)c2)CC1,0,0.1416725,18443 -161274,CCc1ccc(OCCn2ccnc2)cc1,0,0.3028459,8763 -161283,O=[N+]([O-])c1ccc(CNc2ccc(F)cc2)s1,0,0.64255065,1650 -161285,COc1ccc(CCNC2CCCCCC2)cc1,0,0.27300265,10051 -161304,O=C(O)CN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.21947536,12978 -161305,COc1ccc(CCC(C)N(C)Cc2ccccc2)cc1,0,0.42986265,4890 -161319,Clc1ccc(CN2CCCCCC2)cc1Cl,0,0.32911825,7719 -161326,COc1ccc2ccccc2c1CNCCc1ccccc1,0,0.68039095,1268 -161335,C=CCOc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.22508779,12629 -161345,COc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.20191109,14107 -161349,Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1,0,0.18180676,15558 -161353,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,0,0.29073465,9256 -161356,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.17615648,15934 -161378,Cc1cccc(OCCC(=O)Nc2ccc(Cl)cc2F)c1,0,0.430681,4874 -161381,COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1,0,0.5691254,2500 -161382,CC(CN1CCC(O)CC1)c1ccccc1,0,0.23606543,11947 -161392,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2ccccc2c1,0,0.5373366,2945 -161404,O=[N+]([O-])c1ccc(Cl)c(C[n+]2cccc3ccccc32)c1,0,0.5320376,3016 -161418,CCCN1CCC(NC2CCC(O)CC2)CC1,0,0.36497328,6551 -161419,Fc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1,0,0.32907233,7720 -161437,CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.21677674,13131 -161443,CCc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.32859206,7733 -161445,CCOc1cc(CN2CCCCCC2)ccc1OC,0,0.16386306,16841 -161451,Cc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.42032662,5094 -161454,O=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.32960084,7706 -161464,Clc1cccc(CN2CCCCCC2)c1,0,0.28341916,9569 -161465,COc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1,0,0.33836028,7392 -161506,COc1ccc(CCNC2CCc3ccccc3C2)cc1,0,0.47621456,3948 -161515,O=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.25356856,11037 -161517,COc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1,0,0.493438,3611 -161527,C=CCNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.27237168,10089 -161548,Cc1cccc(C)c1OCCN1CCCC1,0,0.2666325,10340 -161551,Cc1cccc(OCCN2CCOCC2)c1C,0,0.14138718,18461 -161588,CC1CN(CC(=O)NCc2ccccc2)CC(C)O1,0,0.16891243,16468 -161605,C#Cc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1,0,0.4558483,4319 -161606,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1,0,0.5304166,3031 -161613,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1,0,0.40455547,5452 -161622,CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(=O)[nH]c1C,0,0.19369945,14666 -161627,Cc1csc(N/N=C/c2ccccc2F)n1,0,0.49482104,3590 -161633,CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.46587,4130 -161643,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.1675559,16570 -161645,Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.43190664,4843 -161657,O=[N+]([O-])c1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1,0,0.49385983,3605 -161679,CN(CCC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1,0,0.33063594,7677 -161685,COc1cccc(OC)c1C(=O)NC(C)CCc1ccccc1,0,0.23716871,11876 -161691,COc1ccc(/C=C/C(=O)NC2CCCCC2C)cc1,0,0.21437809,13279 -161695,Cc1ccc(C)c(N2CCN(CC3CCCCC3)CC2)c1,0,0.29304937,9168 -161705,COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)cc(OC)c1,0,0.638588,1699 -161707,CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.21973476,12962 -161715,CCCC1CCC(c2ccc(OCC)cc2)=CC1=O,0,0.40252608,5512 -161725,COc1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,0,0.5458028,2829 -161763,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(N(C)C)cc1,0,0.20533955,13892 -161784,C=CCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.15823276,17246 -161795,COc1cccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1,0,0.11192664,20602 -161803,CSc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.30960688,8494 -161805,Fc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.2595663,10701 -161806,Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.32719296,7785 -161816,Cc1cccc(CC(=O)NC2CCCCCC2)c1,0,0.13166389,19222 -161837,COc1ccccc1N1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,0,0.5134239,3296 -161849,Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1,0,0.6433106,1641 -161855,Cc1ccccc1OCCn1ccnc1,0,0.2292522,12385 -161857,Cc1cc(C)cc(OCCn2ccnc2)c1,0,0.23841232,11816 -161859,CCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.3625547,6615 -161866,CCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3)cc2)C1,0,0.3102906,8461 -161869,Cc1ccccc1NC(=O)CC(=O)c1ccccc1,0,0.098332785,21455 -161875,CCN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,0,0.2491451,11242 -161890,CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1,0,0.42232528,5044 -161919,Oc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1,0,0.8165438,389 -161932,O=C(O)c1ccc(Cn2cc(/C=C\[N+](=O)[O-])c3ccccc32)o1,0,0.81870735,379 -161937,Cc1cc(Br)ccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.15262432,17644 -161948,Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1,0,0.61317205,1989 -161957,COC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC,0,0.40116292,5557 -161978,CCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1,0,0.4927124,3632 -161983,N#C/C(=C\c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.5577553,2662 -162000,O=[N+]([O-])C1C(c2ccccc2)=NOC1c1ccccc1O,0,0.52368414,3114 -162005,COc1ccc(CC(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1,0,0.41021404,5314 -162022,O=C(CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.20808575,13722 -162026,COc1ccc(CNc2ccc3c(c2)CCC3)cc1Br,0,0.61498517,1970 -162042,Cc1cccc(C)c1OCCCn1ccnc1,0,0.2541758,10993 -162046,COc1ccccc1OCCCCN1CCCCC1,0,0.16798519,16536 -162049,Clc1ccccc1OCCCn1ccnc1,0,0.3132957,8331 -162066,O=C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.15780583,17282 -162069,Brc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.38400382,5984 -162077,COc1cc(CNC2CCCCCCC2)c(Br)cc1OCCO,0,0.4124455,5257 -162091,COc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.37233716,6315 -162118,Oc1ccc(C=NC2CCCCC2)cc1,0,0.3462486,7127 -162125,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1F,0,0.15342246,17594 -162135,O=C(NCCN1CCCCC1)c1ccc(F)cc1Cl,0,0.22292121,12764 -162138,O=C(CN1CCN(Cc2cccc(F)c2)CC1)NCc1ccccc1,0,0.19997133,14227 -162151,CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.17640156,15923 -162154,CCN(Cc1ccncc1)C(=O)CCc1ccccc1,0,0.14987475,17853 -162167,CCOC(=O)Cc1csc(NC(=O)CN2CCCCC2)n1,0,0.12394708,19796 -162170,O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1,0,0.2485136,11272 -162176,Nc1c(Cl)ncnc1NCc1ccccc1,0,0.36711106,6482 -162177,COc1ccc(CN2CCC(Cc3ccccc3)CC2)c(C)c1C,0,0.48788598,3721 -162199,CC(C)c1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.25856522,10745 -162203,COc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1,0,0.24878372,11259 -162206,COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C)c1,0,0.13023436,19335 -162225,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]ncc2c1,0,0.39132315,5794 -162226,O=P(c1ccccc1)(c1ccccc1)c1ccc(O)cc1,0,0.55664796,2677 -162232,Cc1ccc(CC(=O)NCC2CCCCC2)cc1,0,0.2140421,13301 -162240,CCc1nnc(NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)s1,1,0.15484817,17495 -162242,Cc1ccc(-c2cc(-c3ccccc3)nc(NN)n2)cc1,0,0.80355656,443 -162244,O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Br,0,0.44852862,4475 -162251,CC12CC3CC(C)(C1)CC(C(=O)NCc1ccncc1)(C3)C2,0,0.12807566,19496 -162257,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCNC(C)=O)C1,0,0.09840083,21449 -162260,COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.07779704,22438 -162266,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc([N+](=O)[O-])cn1,0,0.23872417,11801 -162304,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0,0.33435625,7533 -162308,O=[N+]([O-])c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])s1,0,0.6036195,2104 -162320,Cc1ccc(OC(=O)c2ccncc2)c(C)c1,0,0.3026326,8772 -162326,Cc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.20937775,13620 -162334,COc1ccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)cc1,0,0.4846202,3787 -162335,CNc1[nH]c(=O)[nH]c(=O)c1N=Nc1cc(Cl)ccc1Cl,0,0.4535213,4367 -162343,Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1,0,0.28992012,9286 -162352,O=C(Cc1cccc2ccccc12)Nc1ccccc1Br,0,0.35897198,6715 -162363,COc1ccc(C(=O)NC(=S)NNC(=O)c2cccc(C)c2)cc1,0,0.16977966,16411 -162388,Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)nc1,0,0.27641937,9873 -162392,COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1,0,0.32198307,7988 -162401,Nc1ccccc1NC(=O)NC(=O)c1ccccc1,0,0.13007377,19349 -162430,Cc1ccc(OCC(=O)NNC(=O)Nc2ccc(Cl)cc2)c(Br)c1,0,0.5574719,2665 -162445,COc1ccc(Br)cc1/C=N/Nc1ccccn1,1,0.45004538,4442 -162449,Cc1c(C(=O)N2CCC[C@H]2C(N)=O)oc2c(F)cccc12,0,0.1727511,16182 -162489,COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccccc2)CC1,0,0.27207404,10102 -162491,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C,0,0.41036084,5307 -162492,Clc1ccc(OCc2nn[nH]n2)cc1,0,0.1993618,14282 -162501,CCn1c(Oc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.30836976,8539 -162505,CCCN1CCC(NC(=O)Cc2ccccc2OC)CC1,0,0.17506747,16013 -162506,O=C(NN1CCOCC1)c1ccccc1Br,0,0.15950553,17168 -162511,CCCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.29864573,8925 -162512,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1,0,0.28373554,9559 -162546,CN(C)CCOC1c2ccccc2-c2ccccc21,0,0.37866473,6146 -162596,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])o1,1,0.94828385,19 -162597,CC(=O)Oc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1,0,0.22257337,12787 -162603,COC(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.21819073,13051 -162608,COc1ccc(CNC/C=C/c2ccccc2)cc1,0,0.31882936,8115 -162616,Cc1cc(NCc2ccc(F)cc2)nc2cc(Cl)ccc12,0,0.77049536,609 -162627,Cn1c(SCc2ccc(Br)cc2)nc2ccccc2c1=O,0,0.632921,1767 -162645,COc1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-],0,0.18713173,15146 -162664,COC(=O)c1cc(S(=O)(=O)N2CCCC2=O)c(Cl)cc1Cl,0,0.18341915,15434 -162706,Cc1cc2c(NCCc3ccccc3)ncnc2s1,0,0.5768006,2409 -162722,COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.48628336,3755 -162737,O=C(CN1CCCCCC1)Nc1ccc(Cl)cn1,0,0.23646455,11918 -162753,Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(F)cc3)c(Br)cc21,0,0.32102543,8024 -162801,CCOc1ccc2nc(NC(=O)CN3CCN(CC)CC3)sc2c1,0,0.30912557,8510 -162806,COc1ccc(CC(=O)NCC2CCCN(Cc3cc(OC)cc(OC)c3)C2)cc1,0,0.27432543,9990 -162812,O=C(NCC1CCCCC1)c1ccccc1[N+](=O)[O-],0,0.19492736,14578 -162819,O=C(O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.0966828,21535 -162826,CCOC(=O)CCNC(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.15655848,17368 -162836,CC1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl,0,0.27849472,9785 -162855,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.14841214,17959 -162868,Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1,0,0.21012391,13579 -162876,COc1ccc(CC(=O)Oc2ccc(F)cc2)cc1,1,0.32609662,7836 -162896,CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.067803614,22818 -162915,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)N(C)C)C2)cc1OC,0,0.17550187,15983 -162922,Cn1c(SCc2ccccc2Br)nc2ccccc2c1=O,0,0.62032604,1906 -162925,CS(=O)(=O)Nc1ccccc1C(=O)NCCSc1ccc(Cl)cc1,0,0.2895909,9309 -162928,COc1ccccc1NC(=O)CCNC(=O)c1ccc(C)cc1,0,0.07385357,22623 -162931,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Cl)cc1F,0,0.16263293,16944 -162935,CN(C)S(=O)(=O)NCC1CCCN(Cc2ccc(-c3ccccc3)cc2)C1,0,0.403582,5485 -162944,O=C(O)Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1,0,0.29225832,9196 -162951,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)CC(F)(F)F,0,0.20792064,13736 -162959,CCOC(=O)Nc1ccc(C(=O)c2ccncc2)cc1,0,0.23403418,12060 -162968,CCN(CCO)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.36464003,6560 -162973,Cc1ccccc1CN1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1CCO,0,0.5656868,2542 -162983,O=c1ccc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.6935617,1161 -162985,Cc1nnc(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)s1,0,0.20875193,13676 -163002,CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.09545082,21597 -163010,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1cccc(Cl)c1,0,0.16162808,17023 -163012,Cc1cc(C)c(OCCCn2ccnc2)c(C)c1,0,0.31118497,8424 -163014,COc1cc2c(cc1OC)C(c1cccc(Br)c1)NC(=O)C2,0,0.4285446,4916 -163068,COc1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1,0,0.4299007,4888 -163084,COc1ccc(CN2CCN(CC3CC3)CC2CCO)c(C)c1C,1,0.29332346,9157 -163129,CN(CC(=O)Nc1ccccc1Cl)C1CCCCC1,0,0.13843597,18685 -163136,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(OC)c3)CC2)s1,0,0.10956671,20762 -163146,O=C(NCc1ccncc1)c1ccc(OCc2ccccc2)cc1,0,0.15193881,17694 -163161,OCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.6440433,1631 -163162,COc1ccc(-c2csc(NC(C)c3nc4cc(C(F)(F)F)ccc4n3CCOCCO)n2)cc1,0,0.48227942,3829 -163179,CS(=O)(=O)NNC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1,0,0.2311568,12254 -163183,COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1,0,0.50102276,3490 -163211,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2Cl)C1,0,0.20734246,13771 -163223,COc1ccc(CNC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23896357,11789 -163225,CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,0,0.31495488,8264 -163228,CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O,0,0.41287994,5248 -163233,CCOc1ccccc1CN1C(=O)C2(OCCO2)c2ccccc21,0,0.3545892,6862 -163244,COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1,0,0.29873267,8920 -163254,CCOc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.2819125,9625 -163261,COc1cccc(OCc2nn[nH]n2)c1,0,0.13667381,18828 -163279,Cc1sc2nc(SCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.55463403,2700 -163298,Clc1ccc(CN2CCCCCC2)cc1,0,0.40706348,5395 -163303,CCCCCC(=O)Nc1c2c(nc3ccccc13)CCC2,0,0.28947806,9313 -163305,CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.5214211,3147 -163341,O=C(c1ccccc1[N+](=O)[O-])N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.36511603,6547 -163346,CC(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.1802833,15671 -163348,CCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)[nH]c1=O,0,0.32278466,7959 -163374,COC(=O)C(Cc1ccccc1)NC(=O)CC(C)CC(=O)Nc1ccc(OC)cc1OC,0,0.12735577,19548 -163378,CCCC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1740624,16088 -163393,COc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1,0,0.1720487,16238 -163402,COC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.2538727,11015 -163420,Cc1cc(C)nc(NC(=O)c2ccc(C)c(C)c2)n1,0,0.34921396,7026 -163436,COc1ccc(C2=CSC3=NCCN23)cc1OC,0,0.37792954,6173 -163484,O=S(=O)(NC1CC1)c1ccccc1,0,0.20351276,14003 -163493,C=Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1,0,0.2738807,10005 -163500,COc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(OC)cc3)cc(C(=O)O)c2)cc1,0,0.20002848,14225 -163503,COc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.2727705,10068 -163511,Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1,0,0.45493922,4337 -163533,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO,0,0.40847278,5361 -163537,O=C(NN=C1CCCC1)c1ccc(O)cc1,0,0.17797585,15815 -163541,O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1,1,0.6320555,1777 -163550,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.31946984,8092 -163556,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.19143938,14828 -163557,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccco2)c1,0,0.17768411,15836 -163562,COc1ccccc1CC(=O)NCCCc1ccccc1,0,0.16569528,16711 -163580,CC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.16356966,16864 -163591,Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1,1,0.6158397,1964 -163606,CC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O,0,0.30958596,8495 -163610,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(O)cc1C(=O)O,0,0.25678128,10848 -163613,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F,0,0.20343283,14010 -163646,COc1ccc(C2CC(=O)C(C=NCCCO)=C(O)C2)cc1,0,0.33744335,7425 -163657,Cc1c(Cl)cccc1NC(=O)c1cccnc1,0,0.21903506,13000 -163672,CCOc1ccc(C(=O)NCc2ccco2)cc1OCC,0,0.17936379,15722 -163679,C#CC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C,0,0.2323796,12180 -163681,COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1,0,0.2849697,9503 -163711,Cc1cc(C)n2nc(-c3cccc(Br)c3)cc2n1,0,0.5721483,2473 -163740,COc1cc(CN2CCCCC2)ccc1OCc1ccccc1,0,0.3829625,6017 -163768,CCCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.52653944,3077 -163773,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1,0,0.30918425,8508 -163774,COc1ccc(-n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1,0,0.35846725,6732 -163778,COc1cc(CNc2ccccc2)c([N+](=O)[O-])cc1OC,0,0.39141628,5791 -163816,COCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.26802245,10276 -163818,Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.5600099,2628 -163831,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1[N+](=O)[O-],0,0.54102325,2893 -163846,Cc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1,0,0.24403775,11521 -163848,CCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.20669648,13816 -163849,C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.48662272,3744 -163854,CC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.384246,5976 -163855,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC,0,0.22478381,12657 -163859,Cc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O,0,0.6992,1107 -163861,CC(NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1,0,0.17412855,16081 -163872,O=C(NN=C1CCCC1)c1ccccc1O,0,0.19209239,14781 -163880,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Cl)sc2c1,1,0.5035524,3443 -163895,O=C(Nn1cnnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.15709297,17329 -163904,COC(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.14162491,18447 -163907,COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCC(=O)O,0,0.6402215,1680 -163953,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)cc1,0,0.100746684,21315 -163955,CCOc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.38094005,6083 -163960,CC1=C([N+](=O)[O-])C(c2ccccc2Cl)NC(=O)N1C,0,0.32299617,7953 -163970,COc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.54690063,2809 -163983,CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1,0,0.49068066,3668 -163985,O=S(=O)(Cc1ccccc1)NCCc1ccc(F)cc1,0,0.29000095,9279 -163991,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O,0,0.82063574,372 -163992,Cc1ccc(Cn2c(CCCO)nc3ccccc32)cc1,0,0.5144103,3281 -163995,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.27023023,10191 -163998,COc1cccc(CSc2nc(N)cc(N)n2)c1,0,0.32121986,8015 -164012,Cc1ccc(CN(CCO)Cc2ccc(C)o2)o1,0,0.3182939,8136 -164016,CC(C)(Cc1ccc(O)cc1)NC(=O)c1ccccc1,0,0.29562002,9057 -164019,Cc1cc(=O)[nH]c(SCC(=O)N2CCCCC2)n1,0,0.060664404,23023 -164037,CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.3122932,8378 -164042,O=C(OCCN1CCOCC1)c1ccc(O)cc1,0,0.2023319,14078 -164043,CC(C)Nc1nc(Cl)nc(Nc2ccccc2)n1,0,0.32584405,7849 -164075,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,0,0.29366323,9146 -164082,CC(C)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1,0,0.194353,14615 -164090,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(F)c1,0,0.16115709,17058 -164103,CCC(=O)c1ccc(OC(=O)Cc2ccc(OC)cc2)cc1,0,0.41227835,5261 -164104,Cc1cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)ccc1Cl,0,0.30796292,8558 -164118,O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1,0,0.72732025,882 -164129,CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.49529165,3581 -164158,COc1ccc(/C=C2/C(=O)N(c3cccc(F)c3)N=C2C)c(OC)c1,0,0.6390285,1690 -164159,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1c1ccc(O)cc1,0,0.23758706,11866 -164163,Cn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2ccccc21,0,0.23397186,12067 -164177,Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.22007468,12944 -164178,CC(=O)NCCc1nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.3399645,7337 -164192,COc1cccc(CNC(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.14536789,18176 -164195,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.22498696,12639 -164201,CCCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.582002,2344 -164203,CCOC(=O)N1CCN(C(=O)CCc2ccccc2)CC1,0,0.15229814,17670 -164214,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1Br,0,0.083587326,22194 -164247,O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.181823,15557 -164254,C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.5361263,2961 -164272,N#CCSc1nc(-c2ccccc2)nc2ccccc12,0,0.62699544,1832 -164278,CC(=O)c1ccccc1OC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.29466438,9096 -164281,Cc1ccnc(OC(C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)n1,0,0.49769726,3547 -164282,Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)cnn12,0,0.7531825,718 -164289,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1[N+](=O)[O-],0,0.24710338,11347 -164301,Cc1ccc(CC(=O)N2CCN(C)CC2)cc1,0,0.1257486,19649 -164305,Cc1nc2ccc(Br)cc2c2c1CC(CBr)O2,0,0.63500184,1741 -164312,Cc1cc(C)nc(SC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)n1,0,0.413926,5227 -164318,CC1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.21363145,13331 -164329,CCCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,0,0.26488915,10417 -164332,CCCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.6615444,1442 -164344,CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.28688586,9413 -164366,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21,0,0.18090929,15627 -164419,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.38597175,5932 -164420,Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.3664393,6498 -164426,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.1829793,15463 -164431,O=C1Nc2ccccc2C1=Nc1cccc(Cl)c1,0,0.7352568,821 -164447,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(Cl)C(F)(F)F,0,0.30040967,8858 -164484,Cc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.20774613,13748 -164490,Cc1ccc(C)c(NC(=O)CCN2CCCC(C)C2)c1,0,0.19520512,14559 -164492,COc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12,0,0.1864256,15204 -164494,O=C(Nc1ccccc1C(=O)O)c1ccco1,0,0.09193556,21785 -164497,COCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.25679475,10847 -164526,COc1ccc(OC)c(NC(=O)CCN2CCN(C)CC2)c1,0,0.19037554,14913 -164539,S=C(NCCCN1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.13937461,18616 -164541,Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)c([N+](=O)[O-])c1,0,0.39980045,5596 -164564,CCOc1cccc(C=NCCc2ccc(OC)c(OC)c2)c1O,0,0.5583495,2654 -164572,COc1ccc(CNC(=O)CSc2nc3ccccc3n2C(C)=O)cc1,0,0.25176626,11128 -164584,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)cc1,0,0.39609873,5684 -164598,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1,0,0.52919453,3045 -164608,CCOc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3744481,6256 -164639,CC(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.2446732,11487 -164641,CCOc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1,0,0.42454553,5001 -164681,O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1,0,0.1530387,17621 -164690,O=[N+]([O-])c1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.17412134,16082 -164691,COc1ccc(N=Cc2c(O)n(C)c(=O)[nH]c2=O)cc1,0,0.19586498,14502 -164700,CSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.27682626,9860 -164723,CCOC(=O)C1CCCCN1Cc1cccc(OCc2ccccc2)c1,0,0.30077514,8848 -164744,Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\SC(=O)NC2=O)c1C,0,0.6609988,1448 -164764,COc1ccccc1CNC(=O)C(c1ccccc1)c1ccccc1,0,0.32099724,8025 -164795,COc1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1,0,0.56946534,2494 -164799,Cc1cc(C)nc(OC(C(=O)O)C(OCC(C)C)(c2ccccc2)c2ccccc2)n1,0,0.485437,3773 -164828,CC(C)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.119017154,20158 -164841,COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.32604834,7842 -164848,C=CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.13206476,19197 -164869,COc1cccc(C(=O)NC(C)CCc2ccccc2)c1,0,0.20485634,13926 -164889,Cn1c(O)c(C=Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.21330386,13353 -164896,O=C1CCC([N+](=O)[O-])C(c2cc(Br)ccc2F)N1,0,0.16227339,16976 -164908,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1,0,0.7343243,829 -164914,O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.24197865,11646 -164916,O=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)o1,0,0.6024305,2116 -164925,CCN(Cc1ccncc1)Cc1ccc(OC)c(OC)c1,0,0.25758892,10801 -164942,O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12,0,0.3294763,7710 -164943,CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.36447895,6567 -164947,CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc21,0,0.24621329,11408 -164957,NS(=O)(=O)c1ccc(CNS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.31067756,8448 -164959,COc1cc(CN2CCSCC2)c([N+](=O)[O-])cc1OC,0,0.27785346,9815 -164960,Cc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(C)c(C)c3)cc(C(=O)O)c2)cc1C,0,0.44071406,4644 -164969,COc1ccc(CC(=O)Oc2ccccc2[N+](=O)[O-])cc1,0,0.21359102,13337 -164975,COc1cccc(OCCNCc2ccccc2)c1,0,0.34691906,7107 -164986,CCOc1ccccc1OCCCNCc1ccccc1,0,0.4202627,5098 -164991,CCN1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1,0,0.3506555,6978 -164998,CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1,0,0.64264464,1648 -165010,Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1,0,0.39727244,5653 -165015,Cc1ccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.47966686,3888 -165029,Cc1c(NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.12414314,19779 -165037,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccccc2F)CC1,0,0.6619004,1438 -165042,COc1ccc(F)cc1S(=O)(=O)n1cnc2ccccc21,0,0.30948862,8499 -165059,Cc1nc(NC(=O)c2ccccc2)sc1C,0,0.3102345,8466 -165064,CCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.19236873,14755 -165067,CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.30671066,8612 -165076,O=C1NC(c2ccc(Cl)cc2Cl)Oc2ccccc21,0,0.69715416,1128 -165077,Cc1nc2ccccc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1,0,0.33014086,7692 -165086,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.24361056,11552 -165114,CC(=O)c1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.27294573,10056 -165121,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1O,0,0.23507857,11998 -165123,O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc([N+](=O)[O-])cc1,0,0.2842093,9536 -165142,CC(c1ccccc1)C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.2542885,10986 -165165,COc1cc(OC)c(/C=N/NC(=O)c2ccncc2)c(OC)c1,0,0.32424745,7902 -165178,NC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.057522636,23091 -165183,CCN1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.31988138,8071 -165186,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,0,0.38647634,5920 -165198,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccc(C)c(C)c1,0,0.37780532,6176 -165219,COc1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.340126,7331 -165222,O=C(Cc1ccc(Br)cc1)NCc1ccccc1,1,0.39163598,5784 -165223,S=C(NCCNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.3275425,7775 -165224,COc1ccc(Nc2nc(NN)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.6820603,1254 -165232,CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1,0,0.2770091,9855 -165235,O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.27028862,10188 -165238,COc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1,0,0.43585685,4748 -165266,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1CC2,0,0.36223114,6631 -165275,COc1ccccc1C1CC(=O)Nc2cc(C)c(C)cc21,0,0.6103766,2025 -165285,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.34774637,7074 -165302,COc1cccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)c1,0,0.20533425,13893 -165306,Fc1ccc(Br)cc1/C=N/N1CCN(c2ccccc2)CC1,0,0.3920015,5778 -165330,COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br,0,0.44699144,4514 -165344,Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1C,0,0.7153544,982 -165345,CC(C)COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.32985038,7696 -165349,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1,0,0.18138805,15591 -165352,Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1,0,0.15250011,17652 -165359,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1,0,0.23242952,12174 -165367,COc1ccc(CN2CCN(c3ccccc3OC)CC2)c(OC)c1,0,0.47294712,4008 -165369,COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.30244264,8774 -165373,CC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,0,0.2393466,11773 -165374,N#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.22517061,12622 -165380,Cc1ccnc(SC2CC(=O)N(c3ccc(F)cc3)C2=O)n1,0,0.19291104,14723 -165389,C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1O,0,0.42641398,4964 -165406,O=c1[nH]cnc(O)c1C(c1ccc(F)cc1)c1c(O)nc[nH]c1=O,0,0.5034918,3444 -165452,CCCc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.21827944,13043 -165454,CCCCON1C(=O)c2cccc3cccc(c23)C1=O,0,0.35229367,6930 -165490,O=C(Nc1nnc(Cc2ccccc2F)s1)c1ccccc1Cl,0,0.394965,5706 -165501,CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1,0,0.7650679,654 -165503,CCc1ccc(S(=O)(=O)Nc2nnc(N)s2)cc1,0,0.24416356,11515 -165516,Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1,0,0.5430864,2862 -165518,CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1CC2,0,0.42102093,5077 -165523,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.3015584,8816 -165540,CCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.1882858,15054 -165552,Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.17415828,16080 -165555,CCOC(=O)CNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.30720928,8595 -165570,Cc1nc2ccc(C(=O)O)cc2c2c1CC(CN)O2,0,0.32665852,7811 -165571,Cc1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12,0,0.3764145,6206 -165572,COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC,0,0.078002036,22432 -165581,COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3F)s2)cc1,0,0.47714716,3932 -165588,COc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-],0,0.49589357,3572 -165590,CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1,0,0.25662422,10861 -165599,N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1,0,0.6231594,1877 -165626,CCc1ccc(NC(=O)c2cnccn2)cc1,0,0.23439713,12043 -165640,CCN(C(=O)N1CCOCC1)c1ccccc1C,0,0.07695234,22477 -165648,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.23098743,12266 -165653,COc1ccccc1C(=O)NNC(=O)c1ccccc1Br,0,0.23992126,11745 -165656,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.25160336,11137 -165657,CCOC(=O)c1c[nH]c2ccc3ccccc3c2c1=O,0,0.35917205,6706 -165659,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,0,0.27280003,10065 -165660,Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1,0,0.3329606,7586 -165667,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1,0,0.17938098,15721 -165686,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1,0,0.5401865,2902 -165693,Cc1cc(Nc2cccc(C(=O)O)c2)n2ncnc2n1,0,0.13206969,19195 -165714,COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1OC,0,0.5785753,2390 -165721,COc1ccc(CNC(=O)CSc2nc(SC)ns2)cc1,0,0.16112463,17064 -165763,CCC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12,0,0.31949106,8088 -165770,CC(C)CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.5917848,2237 -165773,Cc1cc(C)c[n+](CC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)c1,0,0.5180438,3204 -165781,CCOCCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.1508927,17767 -165799,Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O,0,0.17774628,15831 -165805,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccccc2)on1,0,0.47808796,3918 -165811,COc1ccc2ccccc2c1CNCCN1CCOCC1,0,0.27754626,9827 -165814,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.31206816,8386 -165827,O=C(O)Cn1c(Cc2ccccc2)nc2ccccc21,0,0.27232876,10091 -165842,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl,0,0.20222515,14085 -165853,COc1cc(C(=O)N2CCN(C3CCC(C)CC3)CC2)cc(OC)c1OC,0,0.13424459,19025 -165857,CCN(CC)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.27655062,9871 -165865,CN(C(=O)c1ccc2nc(N)sc2c1)c1ccccc1,0,0.3443986,7183 -165866,NC(=O)C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1,0,0.12648512,19607 -165876,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.15469137,17508 -165878,COc1ccc(S(=O)(=O)N2CCNCC2)cc1,0,0.1778139,15826 -165894,COC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.36308673,6600 -165897,COc1ccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1,0,0.28987333,9289 -165908,Cc1ccc(CNc2nnnn2C)cc1,0,0.1889698,15007 -165919,O=C(c1cccc(Br)c1)N1CCCc2ccccc21,0,0.4403955,4652 -165928,COc1ccccc1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.26468503,10425 -165937,CCCc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.45572865,4323 -165944,CC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.19472402,14592 -165974,CCc1cccc(C)c1N=Cc1c(O)c2ccccc2oc1=O,0,0.7231435,915 -165977,COc1cccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1,1,0.7203586,938 -165979,COc1cc(NC(C)=O)ccc1NC(=O)c1cc2ccccc2o1,0,0.38576767,5939 -165993,CC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1,0,0.25801647,10781 -166005,C=CCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.109476864,20773 -166035,CC(CN1CCCC1)OC(=O)c1cccc(F)c1,0,0.1921809,14775 -166040,CCn1c(CNC(=O)c2ccccc2F)cc2ccccc21,0,0.25517595,10937 -166047,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)n3)c2)n1,0,0.45861542,4271 -166092,Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1,0,0.5667957,2525 -166105,COc1cccc(NC(=O)c2cnc(SC)nc2)c1,0,0.19980937,14242 -166111,CN1CCc2c1nc1ccccc1c2N,0,0.5489144,2782 -166126,Cc1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.20904009,13653 -166140,Cc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.30538166,8661 -166143,N#CCn1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.5135407,3293 -166148,Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1,0,0.43744636,4722 -166173,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1C,0,0.12044821,20047 -166174,CCCOc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.83995813,284 -166177,c1ccc2c(Cn3ccnc3)cccc2c1,0,0.32245594,7969 -166180,OCCNc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12,1,0.5895119,2270 -166195,COc1cc(OC)cc(C(=O)N2CCN(C3CCCCC3)CC2)c1,0,0.14898431,17924 -166201,O=C(O)c1ccccc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-],0,0.3612069,6654 -166218,COc1ccc(OCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.21736862,13099 -166231,COc1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc(Cl)c1Cl,0,0.32305136,7950 -166238,COc1ccc(OC)c(NCc2nnc(-c3ccccc3)o2)c1,0,0.23104358,12260 -166261,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1,0,0.2229063,12766 -166265,COC(=O)c1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.1676358,16562 -166276,CC(C)C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O,0,0.5768862,2408 -166300,COc1ccc(NC(=O)C(Cc2cc(C)cc(C)c2)C(C)C(=O)O)cc1,0,0.20653799,13823 -166304,COC(=O)Cn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nnc1=O,0,0.27742794,9836 -166309,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Br,0,0.1252423,19703 -166321,Cc1ccc(C)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.72676086,885 -166327,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.40110713,5563 -166333,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(C)C,0,0.33513683,7507 -166371,C/C(=N\Nc1nccnc1Cl)c1ccc(Cl)c(Cl)c1,0,0.594705,2211 -166383,C=CCNC(=S)/N=c1/ccccn1Cc1ccccc1,0,0.23766859,11864 -166384,CC(=O)c1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.7237757,904 -166389,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1OC,0,0.0538572,23160 -166401,COc1cc(C(=O)N2CCN(C)CC2)cc(OC)c1OC,0,0.1745067,16051 -166403,Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc1,0,0.5954311,2202 -166406,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.17604186,15945 -166408,COc1ccc(NCCc2ccccn2)cc1,0,0.2754302,9923 -166427,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12,0,0.29570478,9053 -166433,Cc1nc2ccccc2n1Cc1ccccc1,0,0.3217754,7994 -166486,O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.12562817,19659 -166488,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.877077,145 -166504,O=c1c2ccccc2ncn1-c1ccccc1[N+](=O)[O-],0,0.37830302,6161 -166511,COc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC,0,0.40165743,5541 -166516,CCOc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.15204231,17684 -166543,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1,0,0.22056715,12913 -166549,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.35582757,6824 -166554,CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12542199,19685 -166556,Cc1ccnc(Nc2nc(-c3ccc(O)cc3)cs2)c1,0,0.6929412,1169 -166557,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.14553848,18160 -166575,COc1cc(OC)c(NC(=O)C2CCCO2)cc1Cl,0,0.20733048,13772 -166577,COc1cc(OC)c(C(=O)Nc2cccnc2)cc1OC,0,0.23266953,12156 -166584,Cc1cc(C)cc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.071180895,22711 -166610,CS(=O)(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1,0,0.35101533,6966 -166618,COc1ccc(Cl)cc1S(=O)(=O)n1ccnc1,0,0.23787083,11855 -166623,Cc1cccc(C)c1NC(=O)CN1C(=O)COc2ccccc21,0,0.16003326,17136 -166649,COc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1OC,0,0.1343423,19011 -166665,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.3860089,5930 -166669,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1,0,0.23846474,11815 -166679,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O,0,0.18556482,15274 -166693,O=C(NCc1ccccc1C(F)(F)F)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.19754271,14390 -166708,Nn1c(C2CCC2)nc2cc(Cl)ccc2c1=O,0,0.33383456,7553 -166741,CCCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21,0,0.7476064,750 -166744,COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1,0,0.5775075,2403 -166750,O=C(Nc1cccnc1Cl)c1ccc(Cl)cc1,0,0.306984,8602 -166754,COc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)c(OC)c1,0,0.6183332,1937 -166768,C=CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.3310344,7654 -166772,Clc1ccc(CNCCCSc2ncccn2)cc1,0,0.22715399,12499 -166782,COc1cc2nc(CC(C)C)n(NC(=O)c3ccccc3Br)c(=O)c2cc1OC,1,0.4919115,3647 -166804,COc1ccc(CNCc2cccn2C)cc1,0,0.23472732,12019 -166813,Cc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.3563775,6798 -166821,CCCn1nnnc1NCc1ccc(N(C)C)cc1,0,0.22502981,12636 -166822,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,0,0.12038435,20055 -166828,CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.12957895,19398 -166835,Cc1cc(NS(C)(=O)=O)c(=O)n(Cc2cccc(F)c2)c1,0,0.2494896,11232 -166861,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(N)=O)cc1,0,0.084640525,22157 -166869,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1,0,0.19549966,14534 -166872,O=C(NCCCCl)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.33728987,7427 -166878,CC1(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1(Cl)Cl,0,0.24282643,11599 -166879,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(F)cc1,0,0.37414575,6265 -166881,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Cl,0,0.11420535,20476 -166883,CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.26531604,10401 -166888,CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2,0,0.2250315,12635 -166900,C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O,0,0.14973839,17863 -166936,CN(C)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2610092,10628 -166975,O=C1Nc2ccccc2C1=Nc1ccc(Br)cc1,0,0.7698365,611 -166987,O=C(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24624044,11407 -166989,COc1ccccc1NCc1nnc(-c2ccccc2)o1,0,0.2723316,10090 -166999,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.2838057,9553 -167010,Clc1ccc(CNCCCSc2ncccn2)cc1Cl,0,0.32959113,7707 -167022,Cc1ccc(O)c(CNc2cccc(C)n2)c1,0,0.3643761,6570 -167042,Cc1nc(N)sc1-c1csc(Nc2cccc(O)c2)n1,0,0.69862235,1112 -167056,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.12445586,19754 -167059,CC(=O)N1c2ccccc2CCc2ccc([N+](=O)[O-])cc21,0,0.38993892,5840 -167061,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3)CC2)cc1,0,0.25859237,10743 -167092,COc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.20626026,13840 -167104,COc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)c(OC)c1,0,0.61156374,2011 -167105,CC(C(=O)O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.18809399,15068 -167107,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl,0,0.075262114,22549 -167121,CCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)cc21,0,0.5379058,2937 -167128,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)CC(=O)N2,1,0.67221946,1337 -167131,Cc1[nH]c2ccccc2c1-c1csc(N)n1,0,0.62893075,1810 -167146,CCOCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.1332241,19106 -167167,C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1,0,0.17127678,16303 -167169,C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.21524444,13227 -167175,O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.116053976,20343 -167176,O=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.18889186,15012 -167185,C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.2815322,9643 -167190,O=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.19908445,14303 -167201,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4313641,4855 -167202,C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.27340132,10030 -167203,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.41659206,5163 -167204,O=C(O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.18957609,14970 -167219,C[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCCCCO)C1,0,0.21961367,12969 -167233,NC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.20347741,14007 -167238,CCO[C@H]1OC(C(N)=O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.26733974,10305 -167241,C#CCNC(=O)C1=C[C@H](C(C)(C)C)C[C@H](OCCCCO)O1,0,0.3840655,5982 -167250,O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.42741075,4943 -167337,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)NC1=O,0,0.38171282,6052 -167340,CN1CCCC(OC(=O)c2ccccc2F)C1,0,0.18575396,15259 -167347,Fc1ccccc1CNCC1CCCO1,0,0.18296301,15466 -167352,COc1cccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.17251569,16204 -167356,CC(=O)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)=O)ccc1-2,0,0.33556262,7487 -167358,CCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.5636458,2569 -167365,CCC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.19086802,14870 -167366,O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.5747032,2438 -167372,Clc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1,1,0.6623858,1434 -167378,CCn1c2ccc(C)cc2c2n[nH]c(=S)nc21,0,0.48910588,3694 -167380,COCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.16251703,16953 -167387,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.3348686,7520 -167397,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2,0,0.42203546,5049 -167398,O=C(Nc1ccc(O)cc1)N1CCOCC1,0,0.115456864,20391 -167400,Cn1c(CNc2ccc(F)cc2)nc2ccccc21,0,0.42091826,5080 -167435,CCCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.5070691,3402 -167437,CCOC(=O)c1cnc2c(CC)cccc2c1NCCN1CCOCC1,0,0.36278537,6609 -167455,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.23524535,11992 -167467,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1C,0,0.2535567,11039 -167470,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2C1,0,0.21159701,13476 -167475,Fc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,1,0.41062462,5297 -167493,Cc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.1412392,18472 -167504,O=C(CCl)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.86936337,168 -167509,CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.2598744,10686 -167514,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.19136271,14839 -167519,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccc(C)cc1C,0,0.36227167,6627 -167521,COc1cc(CN2CCN(C(=O)c3ccccc3F)CC2)cc(OC)c1OC,0,0.38000807,6109 -167553,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(Br)cc1,0,0.22749369,12480 -167565,COc1ccc(CCNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC,0,0.13432574,19013 -167582,NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2,0,0.6038558,2101 -167604,O=[N+]([O-])c1cnc(Nc2ccc(Cl)cn2)c([N+](=O)[O-])c1,0,0.49824113,3535 -167609,COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCO2,0,0.45683768,4296 -167625,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(C(C)=O)c1C,0,0.24297036,11590 -167626,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-])c1,0,0.30194414,8801 -167637,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1,0,0.19702071,14427 -167652,CCCOc1ccccc1Cn1c(=O)oc2ccccc21,0,0.45432407,4351 -167663,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.14506373,18201 -167690,O=C(NCc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,1,0.70129985,1094 -167723,Cc1ccccc1CCNC(=O)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.17353317,16124 -167725,COc1cc(NC(=O)C2CC(c3ccccc3O)=NO2)c(OC)cc1Cl,0,0.5978308,2174 -167727,COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21,0,0.26440477,10443 -167742,O=C(Nc1ccc(Cl)cc1Cl)C1CCCO1,0,0.24402936,11522 -167757,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.24549131,11445 -167761,COc1ccc(C)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14488499,18210 -167763,Cc1ccc2nc(N3CCOCC3)c(C=O)cc2c1,0,0.47757465,3925 -167766,COCCCn1c(=O)c2ccccc2n(Cc2ccc(C)cc2)c1=O,0,0.49047273,3672 -167768,Nc1ccccc1C(=O)NCc1ccco1,0,0.169663,16421 -167773,CCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,0,0.29974222,8881 -167853,O=c1ccc2cc(S(=O)(=O)Nc3ccccc3F)ccc2o1,0,0.29050505,9265 -167867,CCC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2588597,10732 -167883,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.07637695,22496 -167884,Cc1ccc(C)c(OCC(=O)Nc2ccncc2)c1,0,0.19493592,14576 -167893,COC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,0,0.22096546,12891 -167901,O=C(Nc1cc(Cl)ccc1Cl)C1CCCO1,0,0.2492345,11239 -167928,CCOc1ccccc1CNCC1CCCO1,0,0.2144236,13276 -167938,CCCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.43973073,4664 -167945,O=C(O)c1ccc(NCc2cccs2)cc1,0,0.1892419,14989 -167948,CCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC,0,0.35847104,6731 -167949,Cc1ccccc1C(=O)Nn1cnnc1,0,0.11921383,20145 -167955,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.10621831,20992 -167957,Cc1nc(SCc2ccccc2)n[nH]1,0,0.13689996,18807 -167972,CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.26715866,10311 -167983,COC(=O)CCC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.19270808,14734 -168013,O=S(=O)(Nc1ncccn1)c1ccc(Cl)cc1,0,0.24382602,11538 -168021,CCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O,0,0.2717346,10119 -168026,Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1,0,0.34864134,7038 -168041,COc1ccc(OCC(O)CN2CCCC2)cc1,0,0.24330416,11570 -168051,O=c1c2ccccc2ncn1Cc1ccc(Cl)c(Cl)c1,1,0.5794591,2377 -168053,COc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1,1,0.91202825,74 -168056,COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(Cl)c1,0,0.1800663,15688 -168063,CCOc1cc(C2NC(=O)c3ccccc3O2)ccc1OC(C)C,0,0.4799445,3882 -168064,COCCCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O,0,0.45887783,4265 -168065,COc1ccc(Cl)cc1C(=O)NC1=NCCS1,0,0.19951084,14264 -168071,CCN(CC)CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1,0,0.60859567,2038 -168079,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1Cl,0,0.26589447,10374 -168081,COc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1,0,0.5007803,3495 -168083,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1,0,0.21777922,13075 -168089,Cc1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1,0,0.121014304,20008 -168099,CCc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.17729273,15862 -168108,CCN(CC)CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.3706105,6375 -168147,COc1ccc(OCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1,0,0.33275867,7597 -168166,COc1ccccc1N1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.7769289,579 -168182,O=C(CN1CCCC1)Nc1ccc(OC(F)(F)F)cc1,0,0.19179147,14805 -168193,Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c(O)c1,0,0.5906576,2250 -168200,CCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.46020928,4236 -168208,CCOc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(OCC)c1OCC,0,0.2813194,9660 -168211,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12,0,0.6759437,1307 -168225,COc1ccccc1N1CCN(/N=C/c2ccc(O)cc2O)CC1,0,0.5662111,2534 -168230,CCc1c(C)nc2c(-c3ccccc3OC)c(C)[nH]n2c1=O,0,0.6551361,1510 -168237,Cc1c(NS(=O)(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.19235009,14758 -168264,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-],0,0.39022085,5833 -168268,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1,0,0.6683794,1373 -168270,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1F,0,0.2694321,10233 -168291,CCC(CC)c1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.19621702,14483 -168297,Cc1ccc2oc(=O)n(Cc3ccccc3)c2c1,0,0.46846542,4094 -168300,CCc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1,0,0.42045876,5090 -168305,O=C(Cn1cnc([N+](=O)[O-])n1)c1ccccc1,0,0.21095906,13515 -168323,N#Cc1ccc(CSc2ncccn2)cc1,0,0.12896058,19444 -168328,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1,0,0.30667472,8614 -168347,O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.19448672,14611 -168377,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1,0,0.14548226,18166 -168396,Clc1ccc(CNCC2CCCO2)cc1,0,0.21792822,13066 -168402,COc1ccccc1OCC(O)CN1CCOCC1,0,0.11645296,20322 -168406,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1OC,0,0.17398605,16094 -168420,O=C(Cn1c(C(=O)OCCO)cc2ccccc21)c1ccccc1,0,0.37210533,6322 -168431,CCSc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.35060093,6983 -168456,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1,0,0.17584437,15956 -168460,CCC(NCc1cccnc1)c1ccc(OC)c(OC)c1,0,0.26653183,10342 -168476,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.2930633,9167 -168490,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1,0,0.12825559,19487 -168503,CCc1ccc(N=C2NC(=O)CS2)cc1,0,0.29019544,9275 -168510,Cc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O,0,0.30003828,8867 -168513,O=c1oc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.38108334,6075 -168522,CC(C)Sc1ncnc2c1cnn2-c1ccccc1,0,0.23831049,11826 -168525,CC(=O)c1ccc(OCCn2c(SCC(=O)O)nc3ccccc32)cc1,0,0.21795404,13063 -168533,CC(SCc1ccccc1)C(=O)Nc1ccccc1,0,0.22720018,12493 -168537,O=C(Cc1cccs1)Nc1ccccc1,0,0.2023824,14076 -168542,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.24267964,11609 -168547,NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.11602832,20348 -168550,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.49819788,3538 -168558,Cc1cccc(N=Nc2c(N)n[nH]c2N)c1,0,0.28568944,9467 -168560,O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)NCCc1ccccc1,0,0.23865487,11805 -168567,CCOc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,0,0.34869456,7037 -168573,O=[N+]([O-])c1ccc2nonc2c1Nc1ccccc1,0,0.47586408,3958 -168576,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1,0,0.22466399,12664 -168596,Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCOc1ccccc1,0,0.19977859,14244 -168597,O=S(=O)(NC1CC2CCC1C2)c1ccc(Cl)cc1,0,0.33282688,7594 -168605,O=C1N(CCCl)c2ccc(Br)cc2C12OCCO2,0,0.21979928,12958 -168613,COc1ccccc1C(=O)NNC(=O)c1cccc(C)c1,0,0.14513674,18193 -168622,Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1,0,0.18218006,15525 -168629,O=C(CN1CCOCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.1151297,20412 -168637,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2CCCc1ccccc1,0,0.21454042,13261 -168642,COc1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.40285996,5508 -168647,CC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2)n1,0,0.48394525,3797 -168648,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2536519,11030 -168656,Cc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1,0,0.47086775,4053 -168658,Cc1nnc(NCc2ccccc2)c2ccccc12,0,0.38659117,5915 -168684,COc1ccccc1OP(=O)(Nc1ccc(Br)cc1)Oc1ccccc1OC,0,0.6634284,1422 -168689,O=Cc1c(NCc2ccccc2F)c2ccccc2[nH]c1=O,0,0.5808081,2359 -168701,CN(C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.10687497,20951 -168712,Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br,0,0.2556841,10907 -168733,Cc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-],0,0.33638203,7456 -168737,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(N)=O)cc1,0,0.29675883,9013 -168738,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(Cl)cccc1Cl,0,0.6539613,1524 -168741,Cc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1C,0,0.18268578,15489 -168744,O=[N+]([O-])c1ccc(-n2nncc2-c2ccccc2)cc1,0,0.45452648,4348 -168747,Cc1ccc2nc(C)cc(N/N=C/c3ccccc3O)c2c1,0,0.8301599,325 -168753,O=C(OCCN1CCOCC1)c1ccccc1,0,0.1623062,16974 -168757,COc1cccc(CNc2cc(C)ccn2)c1O,0,0.4039161,5472 -168759,CNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.22211179,12824 -168778,COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc(Br)cc1,0,0.50549173,3419 -168794,CN(C(=O)c1cccc(C(=O)N(C)c2ccccc2)c1)c1ccccc1,0,0.3534778,6899 -168799,Nc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.1124941,20569 -168809,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.20547971,13882 -168814,CCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1,0,0.18250665,15506 -168817,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.13847731,18679 -168819,COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC,0,0.29062518,9263 -168827,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21,0,0.27932686,9747 -168829,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4C)C3)n2)cc1,0,0.4853508,3774 -168836,Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1,0,0.23121972,12249 -168837,COc1ccc(NC(=O)N2CCOCC2)cc1,0,0.103899606,21126 -168861,CC(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.3050805,8674 -168876,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2266442,12531 -168888,CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.1389331,18651 -168893,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.1516542,17714 -168899,CC(C)Sc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.37532252,6231 -168903,CCSc1nsc(NC(=O)Nc2cccc(OC)c2)n1,0,0.4101036,5318 -168918,COc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1OC,0,0.25550914,10912 -168929,CCC(=NC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.29042932,9266 -168937,Cc1nc(NCCc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.748852,746 -168949,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.2899406,9285 -168962,O=C(O)C1CC1(c1ccccc1)c1ccccc1,0,0.32844946,7741 -168964,Cc1cccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.23943488,11768 -168984,CCn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.40461498,5449 -168986,CC(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.33561906,7486 -168994,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1,0,0.10335609,21158 -169011,O=C(Nc1cccc(Cl)c1)N1CCOCC1,0,0.1111622,20655 -169014,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1,0,0.5192291,3186 -169028,Cc1ccc(NC(=O)C2=C(C(=O)O)CCCC2)cc1Br,0,0.17633872,15927 -169029,CCOc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C,0,0.27525732,9941 -169030,CC1(C)CC(NC(=O)C2CCCCC2)CC(C)(C)N1,0,0.22876127,12415 -169038,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.13321647,19108 -169088,CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.3096343,8489 -169100,COc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1OC,0,0.2739432,10001 -169116,CCC(C)NS(=O)(=O)c1ccc(NC(=O)CNCc2cccs2)cc1,0,0.12472888,19736 -169121,COc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)cc1,0,0.30508292,8673 -169140,CC(C)C(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O,0,0.8446303,265 -169143,CC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.27134317,10141 -169173,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1,0,0.28765196,9380 -169193,C/C(=N\NC(=O)c1ccc(C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.3233454,7938 -169194,Clc1ccccc1/C=N/Nc1cc(N2CCOCC2)ncn1,0,0.3078401,8562 -169197,CCCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(OC)cc2)cc1OC,0,0.45463482,4346 -169208,CCOc1ccc(-n2nc3ccc(NC(=O)CC)cc3n2)cc1,0,0.47511512,3972 -169209,O=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.26496336,10415 -169210,Cc1ccc(C)c(NC(=O)c2cc3ccccc3o2)c1,0,0.60169494,2126 -169212,Cc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.23254158,12165 -169222,CCOCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.15392196,17555 -169223,N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1,0,0.517898,3209 -169225,CCSc1nnc2c3cc(CC)ccc3n(C)c2n1,0,0.3365997,7451 -169243,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)c1,0,0.21730195,13104 -169253,CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3,0,0.7565642,701 -169259,COc1cccc(Oc2cc(Cl)nc(N)n2)c1,0,0.42402858,5009 -169261,O=C(N/N=C/c1cccc2ccccc12)c1ccncc1,0,0.4546805,4343 -169267,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.119149975,20148 -169271,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2C)cc1OC,0,0.13049398,19319 -169279,O=C(COc1ccc(F)cc1)NCCN1CCCC1,0,0.14272924,18373 -169291,Cc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1,0,0.6524723,1540 -169305,COC(=O)C1(CCSC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.12091675,20017 -169313,CCCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O,1,0.76514196,653 -169316,O=[N+]([O-])c1ccc2c(c1)nnn2-c1ccccc1,0,0.31919995,8098 -169317,Cc1cc(S(=O)(=O)NCc2ccccn2)c(Cl)cc1Cl,0,0.2573319,10820 -169338,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.23692253,11901 -169368,Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1,0,0.26551992,10394 -169374,Cc1nc(N/N=C/c2cccc(F)c2)cc(N2CCOCC2)n1,0,0.39414766,5731 -169389,CCCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.13709827,18792 -169406,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.1716413,16265 -169409,O=C(c1cccc([N+](=O)[O-])c1)N1CCc2ccccc21,0,0.32229418,7971 -169411,CC(O)c1nc2ccccc2n1C(C)c1ccccc1,0,0.42179847,5054 -169448,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1,0,0.5425131,2872 -169453,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.13142668,19244 -169458,COc1cccc(/C=N/c2nc3ccccc3n2C)c1O,0,0.64644617,1603 -169460,COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1,0,0.45968896,4246 -169463,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20367952,13986 -169464,O=C(NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(F)cc1,0,0.10615497,20998 -169486,CNC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.26107675,10625 -169488,CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1(C)C,0,0.16084947,17083 -169493,CC1Oc2ccccc2N(Cc2cccc(F)c2)C1=O,0,0.41483843,5208 -169495,CCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.13904631,18643 -169499,Cc1cccc(C)c1NC(=O)CN1C(=O)C(C)Oc2ccccc21,0,0.15689999,17343 -169510,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1,0,0.14956364,17880 -169511,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)cc(Cl)c1OC,0,0.5087541,3374 -169513,Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1,1,0.65013444,1563 -169515,Cc1ccc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.36855304,6436 -169547,NC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.26671553,10336 -169560,CCOc1ccccc1NC(=O)CN1C(=O)COc2ccccc21,0,0.23698658,11897 -169569,CNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.4168751,5159 -169571,CCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.4512024,4414 -169578,CNC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.34344578,7218 -169581,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.19257627,14743 -169602,CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc21,0,0.32036784,8049 -169615,NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.15783767,17278 -169625,COc1ccccc1NC(=O)N1CCCC1C(=O)NCCc1ccccc1,0,0.19385308,14653 -169627,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.11058015,20688 -169648,Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17827408,15792 -169652,COc1ccc(-c2csc3ncnc(NCCCO)c23)cc1,0,0.54004693,2905 -169681,COc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.22718987,12496 -169690,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(C(F)(F)F)ccc1Cl,0,0.085886426,22095 -169703,O=C(NC(O)C(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.2083287,13703 -169716,COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1,1,0.84794545,255 -169724,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Cl,0,0.33908156,7367 -169731,Cc1cccc(NCc2ccc(N(C)C)cc2)n1,0,0.3468799,7110 -169733,CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12,0,0.619213,1922 -169746,CCN(CC)C(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.37116283,6357 -169748,COc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.3567069,6783 -169785,COc1ccc(CNC(=O)c2c[nH]c3c(OC)cc(OC)cc3c2=O)cc1,0,0.26883477,10249 -169792,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1,0,0.23259267,12161 -169809,Fc1ccccc1/C=N/Nc1cc(N2CCCCC2)ncn1,0,0.5484696,2791 -169817,CNC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.1662206,16667 -169822,Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc12,0,0.75171417,728 -169825,COCCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.12193073,19955 -169839,C/C(=N/Nc1nc(C)c(C)s1)c1cccc([N+](=O)[O-])c1,0,0.3653995,6539 -169860,COc1ccc(C(=O)NC2=NCCS2)c(OC)c1,0,0.17217751,16227 -169910,Cc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.53001463,3037 -169917,Cc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1,0,0.33317557,7579 -169971,C/C(Cl)=C/Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3200458,8065 -169990,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O,0,0.54997766,2762 -170009,O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.25306562,11066 -170038,CCCOc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.1504175,17808 -170047,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.2790679,9762 -170062,CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.13977514,18592 -170064,Cc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.35919082,6704 -170085,COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1OC(C)=O,0,0.28309962,9583 -170116,CCc1nc(SCc2ccc(OCC(C)C)cc2)n[nH]1,0,0.28203452,9621 -170125,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1,0,0.5901291,2261 -170132,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1,0,0.27835566,9794 -170138,COCCCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.08187352,22258 -170145,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O,0,0.13990387,18581 -170149,CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.7574407,693 -170169,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2Cc1ccccc1,0,0.1509226,17765 -170176,CC(=O)OC1COC(n2c(O)c(N=NC(N)=S)c3ccccc32)C(OC(C)=O)C1OC(C)=O,1,0.10037936,21343 -170185,O=C(Nc1ccc(Cl)cc1)c1ccco1,0,0.2867983,9419 -170192,COc1ccc(C2(CNC(=O)c3ccccc3)CCCC2)cc1OC,0,0.18688296,15168 -170196,CCCC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.28911176,9325 -170198,COc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.3588686,6719 -170226,CCN(CC)CC(=O)Nc1sc(C)cc1C(=O)c1ccc(C)cc1,0,0.40981779,5325 -170231,Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3F)sc2n1,1,0.8577514,215 -170279,CC(NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccccc1,0,0.11160982,20620 -170286,Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.36347005,6587 -170298,CC(CC(=O)Nc1nnc(CC(C)(C)C)s1)c1ccccc1,0,0.24387479,11534 -170299,COc1ccc(OC(=O)N2CCOCC2)cc1,0,0.11432417,20467 -170309,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1,0,0.86705726,175 -170328,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(Br)c1,0,0.37064505,6370 -170330,COc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Cl,0,0.31351888,8319 -170340,Fc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.41637337,5168 -170345,CC1CN=C(NC(=O)c2cccc([N+](=O)[O-])c2)S1,0,0.061367262,23004 -170348,CCC(C)C(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O,0,0.3622404,6628 -170355,CCOC(=O)C1(C)NC(c2cccc(C)c2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.1045915,21092 -170361,Cc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1,0,0.5384071,2927 -170365,Cc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)c(C)c1,1,0.51075417,3335 -170366,O=C(O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1,1,0.20443438,13949 -170367,O=C(Nc1ccc(Cl)cn1)c1ccccc1SCc1ccccc1,0,0.57471025,2437 -170396,CCN(CC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.2521576,11109 -170398,O=C(O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13507594,18957 -170426,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC,0,0.32085913,8031 -170429,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1CC,0,0.104998805,21065 -170436,COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1,0,0.3130537,8347 -170439,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.13623346,18866 -170444,CC(C)c1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.18534341,15290 -170451,CC(NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1,0,0.14070772,18504 -170463,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCOC,0,0.30144066,8820 -170471,CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(C(N)=O)c1,0,0.29327798,9158 -170481,COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O,0,0.6016929,2128 -170482,Cc1ccc(CC2C(=O)N(c3cc(C)ccc3C)C(=O)C2C)cc1,0,0.40318558,5496 -170484,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.16431877,16807 -170488,Cc1cc(C(=O)Nc2ccccc2C)c2ccccc2n1,0,0.49996144,3509 -170493,O=C(NCCN1CCOCC1)c1c(Cl)cccc1Cl,0,0.17373304,16111 -170510,C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(Br)cc1,0,0.3390549,7369 -170548,COC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.18008535,15686 -170550,Cc1ccc(NC(=O)C[n+]2ccccc2)cc1C,0,0.18103506,15617 -170559,COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br,0,0.4171331,5151 -170562,CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1,0,0.36653814,6494 -170566,COC(=O)c1ccc(OC)c(Cn2c(=O)n(C)c(=O)c3ccccc32)c1,0,0.3270341,7793 -170568,CCCCOc1ccc(N(CC(=O)NCCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07117201,22712 -170573,O=C(O)c1cc(NC(=O)C2CCCO2)cc(C(=O)O)c1,0,0.11721614,20271 -170577,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN(C)C,0,0.23312071,12127 -170582,COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1,0,0.43933836,4673 -170585,COc1ccc(Br)cc1C1Nc2cccc3cccc(c23)N1,0,0.6302417,1795 -170603,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1C,0,0.2382517,11830 -170604,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccc1F,0,0.18965553,14964 -170638,COc1ccc(C2(C)CC(C)(C)Nc3ccccc32)cc1,0,0.4609331,4223 -170641,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1,0,0.10780523,20879 -170649,CC(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.5280773,3061 -170661,COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1,1,0.14939748,17893 -170672,COc1ccc(NC(=O)c2sc(NC(=O)C3CC3)nc2C)cc1,0,0.31593227,8232 -170673,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.278467,9788 -170675,COCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.1211163,20001 -170678,N#Cc1ccccc1NC(=O)CN1CCOCC1,0,0.14729522,18048 -170683,COc1cccc(OC)c1C(=O)N1CCN(Cc2cccnc2)CC1,0,0.14854333,17950 -170699,CCOc1ccc(CNn2cnnc2)cc1,0,0.18063988,15645 -170706,Cc1ccc(NC(=O)c2cnccn2)cc1C,0,0.23231748,12184 -170707,CCn1c(C)nnc1SCC(=O)Nc1ccccc1OC,0,0.11291531,20544 -170722,Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1,0,0.35449424,6864 -170728,O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.32709646,7789 -170732,COc1ccc(CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.43971425,4665 -170737,CCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(C)cc2)C1,0,0.41395628,5225 -170742,O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.4094636,5334 -170743,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.22680956,12518 -170751,CC(=O)C(c1ccccc1)C(c1ccccc1)C(C)[N+](=O)[O-],0,0.16509616,16757 -170763,COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.2531242,11062 -170765,CCOCCOC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.31931642,8095 -170767,O=[N+]([O-])c1ccc2c(c1)nc(CO)n2Cc1ccccc1,0,0.44466853,4550 -170782,CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.2753232,9933 -170784,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.32087243,8030 -170789,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,0,0.24808097,11290 -170814,COC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.18357126,15426 -170818,O=C(NC(=S)Nc1ccccc1O)c1cccnc1,0,0.2635198,10495 -170851,CCCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,0,0.1941116,14631 -170856,CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.29714748,8992 -170870,O=C(Cn1nc(Cl)nc1Cl)c1ccccc1,0,0.34437248,7186 -170880,Cc1ccc(-c2nc(=O)[nH]c3ccc(Br)cc23)cc1,0,0.62775224,1829 -170881,CCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.25040254,11188 -170899,CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22199042,12830 -170901,Cc1cc(C)c(NC(=O)C2CC(=O)N(C(C)C)C2)c(C)c1,0,0.17160799,16267 -170914,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.283066,9584 -170921,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19318724,14706 -170928,Cc1ccc(-c2cc(NC(=O)c3ccccc3[N+](=O)[O-])n[nH]2)cc1,0,0.51656926,3234 -170930,Cc1cc(N2CCN(c3ccccc3)CC2)nc2ccccc12,0,0.6278556,1826 -170941,O=[N+]([O-])c1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.25925907,10711 -170959,COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O,0,0.54768795,2798 -170962,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2Cc1ccccc1,0,0.41297948,5246 -170965,Nc1ccc2nn(-c3cc([N+](=O)[O-])ccc3O)nc2c1,0,0.63870645,1696 -170978,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1,0,0.21750328,13092 -170993,C=CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.22018366,12938 -171028,COc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC,0,0.66924804,1362 -171029,COc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1OC,0,0.35398772,6880 -171030,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.2061156,13848 -171035,Cc1cc2c(Nc3ccc(O)cc3)ncnc2s1,0,0.61202186,2002 -171041,O=C(O)CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.18371142,15416 -171045,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(F)cc1,0,0.21577574,13199 -171047,Nc1nc(-c2cc(O)ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-],1,0.75625026,704 -171048,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.15456566,17519 -171064,COc1ccc(-n2c(COc3ccc(C)cc3)n[nH]c2=S)cc1,0,0.51039606,3341 -171088,CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1,0,0.28839,9347 -171108,CN1CCN(Cc2c(F)cccc2Cl)CC1,0,0.20163648,14129 -171113,COc1cc2[nH]c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c2cc1OC,0,0.4341312,4784 -171118,O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(O)cc1O,0,0.8325078,318 -171141,COc1ccc(-c2nnc(OC)c3ccccc23)cc1,0,0.33540317,7494 -171142,Cc1cccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.24087697,11697 -171147,COCCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.49595284,3571 -171149,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7802267,564 -171157,NCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.5602674,2625 -171165,CCOc1ccc(Cl)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O,0,0.61443037,1978 -171167,COc1ccccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.21084912,13521 -171168,CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1,0,0.6647565,1412 -171172,COc1cccc(N2CCN(C(=S)Nc3ccc(C)cc3C)CC2)c1,0,0.4510175,4420 -171174,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Br,0,0.5192535,3185 -171179,C=CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.75087047,731 -171218,O=C(CN1CCOCC1)Nc1ccccc1F,0,0.10705336,20939 -171245,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20050976,14187 -171252,COc1ccccc1NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O,0,0.19856942,14340 -171260,CN(C)CCNc1c2c(nc3ccccc13)CCC2,0,0.39550704,5696 -171263,O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1,0,0.38640282,5921 -171271,Oc1ccc(C2=CCNCC2)cc1O,0,0.24077968,11704 -171287,N#Cc1c(Cc2cccc3ccccc23)nn(CCO)c1N,0,0.40512934,5436 -171305,COc1ccc(-c2ccncc2)cc1OC,0,0.23816393,11835 -171315,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3s1)C2,0,0.33226448,7614 -171330,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.17384697,16106 -171340,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.18159899,15580 -171357,Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.3349018,7517 -171375,O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.5005366,3499 -171403,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.33342513,7569 -171427,COc1ccc2c(c1)C(C)(CCN)C(=O)N2C,0,0.16684325,16619 -171430,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.16980395,16408 -171431,CC1CCC(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.23200652,12205 -171458,CC1(C)CC(=O)C=C(c2cccc3c2oc2ccccc23)C1,0,0.5847428,2312 -171462,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.0877735,22003 -171486,COc1ccccc1-c1nc(-c2ccc(C(=O)O)cc2)no1,0,0.16893876,16465 -171488,O=C(O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.14706662,18066 -171505,O=C(Cc1cccs1)Nc1ccc(F)cc1,0,0.1757136,15972 -171509,CC1=Nc2ccccc2/C1=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.66258913,1431 -171512,N#CSC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.5215079,3146 -171515,O=P(c1ccccc1)(c1ccccc1)c1cc(Br)cc(Br)c1OCCO,0,0.8122562,406 -171523,COc1ccc(OC)c(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)c1,0,0.3560826,6813 -171524,CNC(=O)N(O)C1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C,0,0.34208614,7265 -171526,COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)ccc1O,1,0.92203885,57 -171538,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Br)cc1,1,0.86201274,195 -171548,COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1,1,0.74932814,744 -171556,C[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12,0,0.32627487,7830 -171564,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@H]2C1=O,0,0.2361396,11938 -171568,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.17681155,15888 -171576,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)nc(OC)n1,0,0.48186463,3841 -171598,CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O,0,0.059152387,23052 -171600,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccccc3)C2)c(O)c1,0,0.76892394,620 -171606,COc1ccc(-c2c(C)oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)cc1OC,0,0.38940993,5854 -171624,CCOc1ccc2[nH]c3c(NCCN(CC)CC)ncnc3c2c1,0,0.6227565,1886 -171627,O=C1C2CCCN2C(=S)N1c1ccccc1,0,0.2522515,11108 -171637,Cc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.37110958,6359 -171666,CCOCCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.18156843,15582 -171670,CC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,0,0.27165753,10122 -171686,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.36251336,6619 -171693,COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)c(OC)c1,0,0.7078781,1044 -171709,C=C1CCN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc21,0,0.22151043,12863 -171725,COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)N4CCOCC4)[C@H]3C2=O)cc1OC,0,0.068313494,22809 -171729,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1F,0,0.15730682,17317 -171748,COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.6243897,1861 -171749,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(C)=O)ccc23)cc1,0,0.63736695,1711 -171753,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1,0,0.1414792,18459 -171760,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.2837207,9560 -171775,Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.35364544,6891 -171786,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(F)c1,0,0.14929536,17905 -171796,CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O,0,0.4632501,4180 -171799,Cc1ccc(C2(O)CN3CCC2CC3)cc1,0,0.28786093,9371 -171800,COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1OC,1,0.6574711,1487 -171816,O=C1Nc2ccc(Br)cc2C(c2ccccc2)=NC1O,0,0.7152302,983 -171831,CCCCCCCCN1[C@@H](CC(=O)OCC)c2ccc(C(F)(F)F)cc2S1(=O)=O,0,0.5049455,3426 -171850,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)c1,0,0.3691196,6419 -171857,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)c1,0,0.6750177,1318 -171917,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.36012098,6684 -171930,Cc1cccc2c(SCC(N)=O)nc(-c3ccccc3)nc12,0,0.6288327,1813 -171943,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.1349037,18978 -171944,O=C(Nc1cccc(O)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.4941101,3599 -171952,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1,0,0.43414524,4783 -171965,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O,0,0.6661417,1403 -171973,CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.13717063,18786 -171974,CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O,0,0.39834064,5630 -171976,CC(C)(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1,1,0.85297865,235 -171985,CC1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1,0,0.533247,2996 -171997,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccco2)S(=O)(=O)c2ccccc21,0,0.10993295,20734 -172004,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21,0,0.22879453,12411 -172010,C=C1CCN([C@@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21,0,0.16291122,16927 -172015,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cn1,0,0.15511627,17481 -172034,COc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1,0,0.25702047,10838 -172043,COc1cccc(N2[C@@H](CC(C)=O)c3ccc(/C=C/C(C)=O)cc3S2(=O)=O)c1,1,0.3604481,6673 -172053,CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.5368359,2949 -172058,CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.18837264,15048 -172080,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.16247383,16959 -172084,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.1629249,16926 -172093,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C,0,0.19030645,14919 -172096,CCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OCC,0,0.1509602,17762 -172102,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)(C)C,0,0.23386692,12076 -172113,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.2748979,9957 -172125,COc1cccc(N2[C@@H](CC(C)=O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1,0,0.3383137,7395 -172137,COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.11681093,20293 -172140,COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.5743714,2445 -172143,COc1cc2ccc3c(CCN(C)C)cc(OC)c(OC)c3c2cc1OC,0,0.64618105,1604 -172148,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.39353508,5740 -172151,Cn1c(-c2ccccc2)cnc1NCc1cccc([N+](=O)[O-])c1,0,0.47928154,3895 -172161,CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,0,0.3649998,6549 -172163,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1,0,0.21333429,13352 -172167,Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1,0,0.21806733,13058 -172185,CC(C)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.11304429,20536 -172187,O=C(Nc1ccc(F)cc1)c1ccc(=O)[nH]n1,0,0.13861315,18670 -172196,C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21,0,0.64550465,1610 -172200,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Br,0,0.5741669,2449 -172205,CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1,1,0.91507185,67 -172216,Nc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1,0,0.51799494,3206 -172221,CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.192466,14748 -172222,CCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1,0,0.33767566,7419 -172223,CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12,0,0.21298812,13374 -172234,COc1cccc(C(O)c2nccn2Cc2ccccc2)c1OC,0,0.4324327,4830 -172235,O=[N+]([O-])c1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.4185821,5128 -172240,Cc1ccc(-c2[nH]ncc2C(=O)c2ccccc2C)c(O)c1,0,0.7304644,857 -172243,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.20511416,13905 -172259,Cc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)C(C)C,0,0.31978717,8075 -172287,Cc1coc2cc3oc(=O)ccc3cc12,0,0.4798225,3885 -172298,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)[O-])CC[C@@H]12,0,0.07013821,22737 -172301,CCCCC(=O)N1C/C=C\[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C,0,0.29550534,9063 -172312,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.25460804,10964 -172317,O=c1[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.5264116,3080 -172320,COc1ccccc1C(=O)OC1CCCN(C)C1,0,0.20382883,13978 -172329,COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O,0,0.7384649,801 -172343,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O,0,0.76471657,657 -172348,CCOC(=O)CC1NCCc2c1[nH]c1ccc(OC)cc21,0,0.3400215,7334 -172352,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.15178305,17707 -172353,COc1ccc([C@H]2/C=C\CN(Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.559797,2631 -172361,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.16946904,16428 -172375,COC(=O)C1(C)CC1(c1ccccc1)c1ccccc1,0,0.28523824,9489 -172380,O=[N+]([O-])c1ccc(P(=O)(Cc2ccccc2)c2ccccc2O)cc1,0,0.5460833,2827 -172386,O=c1cc([O-])n(C2CCCCCC2)c(=O)[nH]1,0,0.14373836,18300 -172395,CC(C)CC(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O,0,0.06642674,22869 -172397,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1O,0,0.6520404,1545 -172408,COc1ccccc1P(=O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.55607474,2685 -172441,O=C(N/N=C/c1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2,0,0.6008766,2141 -172449,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,0,0.33803758,7406 -172455,CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.15173279,17710 -172466,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1,0,0.5641864,2562 -172469,COc1cccc(Oc2nc(-c3ccccc3O)nc3ccccc23)c1,0,0.8758503,150 -172497,COc1ccc(OC)c(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1,0,0.42325526,5026 -172516,Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1,0,0.4060629,5420 -172517,CO/C(O)=C(\C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.45864943,4270 -172543,COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.13909072,18639 -172547,CCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.35245618,6923 -172549,COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC,0,0.35913065,6709 -172559,CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.21371086,13326 -172568,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1O,0,0.42552933,4982 -172577,COc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2,0,0.3401025,7332 -172578,COc1ccc2c(c1OC)C(=O)N(c1cccc(NC(C)=O)c1)C2,0,0.23934364,11774 -172588,COc1ccccc1-n1cnc2sc(C)c(C)c2c1=O,0,0.52210104,3132 -172597,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccc1Br,0,0.4323161,4832 -172598,COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1OC,0,0.40643716,5412 -172659,CCCOc1ccccc1/C=N/Nc1ccnc(=O)[nH]1,0,0.47638294,3946 -172672,COc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1,0,0.5099124,3351 -172674,Nc1ccccc1Nc1c(F)c(F)nc(F)c1Cl,0,0.560569,2621 -172683,O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1ccccc1O,0,0.89129305,112 -172689,COc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2,0,0.63813436,1705 -172724,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.34711942,7099 -172734,Cc1oc2cc3oc(=O)c(CC(=O)NCCCC(=O)O)c(C)c3cc2c1C,0,0.1941046,14632 -172737,CSCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.26664102,10339 -172760,Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CC3)CC(=O)N12,0,0.35517293,6842 -172766,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.076070756,22516 -172797,CC(C)C[C@@H]1NC(=O)N(CCCn2ccnc2)C1=O,0,0.13737714,18765 -172806,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1,0,0.4530083,4381 -172809,Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccco1)O2,0,0.6910918,1192 -172813,OCCN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.31986395,8073 -172825,Cc1ccc(Cn2ncc3c(NCCN(C)C)ncnc32)cc1,0,0.32109138,8020 -172827,CN1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.13991041,18580 -172835,O=C(NCCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.10752343,20902 -172866,CC(=O)N(C)c1ccc(NCc2cc(=O)oc3cc(C)c(O)cc23)cc1,0,0.5169759,3228 -172875,CCCc1cc(=O)oc2c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.2564927,10869 -172892,Cc1nc2ccc(Br)cc2c2c1CC(CO)O2,0,0.66186225,1440 -172900,CCCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.3752339,6234 -172913,COC(=O)[C@H](C)NC(=O)N1CCC(Cc2ccccc2)CC1,0,0.0760929,22513 -172936,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.5962651,2193 -172945,Cc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C,1,0.77887195,569 -172963,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1,0,0.21536577,13216 -172966,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1,0,0.52013266,3167 -172981,COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O,0,0.4937918,3607 -173026,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N23)c(OC)c1,0,0.2515827,11139 -173030,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.3709867,6361 -173040,Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.15403913,17546 -173050,COc1cccc2cc(C(=O)NC(C)c3ccccc3)c(=O)oc12,0,0.36218402,6632 -173054,O=C1NC2(CCCCC2)C(=O)N1c1cccc(Cl)c1,0,0.22419044,12702 -173055,CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.1132472,20522 -173060,COc1ccccc1-c1nc2c3ccccc3nc(=S)n2[nH]1,0,0.73882705,797 -173068,CC(C)OC(=O)c1ccc2nc3ccccc3nc2c1,0,0.43861666,4690 -173101,CCOC(=O)CNC(=O)C1(/C=C/c2ccccc2)CC(=O)N1c1ccc(OC)cc1,0,0.4211691,5074 -173112,COC(C/C=C/[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.26152995,10598 -173117,CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.14024012,18544 -173124,O=CNCCCc1nc2ccccc2n1CCc1ccccc1,0,0.5153541,3261 -173128,N#CC(C#N)=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.66724414,1387 -173129,CC(C)(C)NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.12516251,19711 -173132,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NC(C)C)cc1,0,0.29344535,9152 -173137,COc1ccc(Nc2nc(-c3cccc(OC)c3O)nc3ccccc23)cc1,0,0.87175333,162 -173140,C=CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,1,0.89240795,109 -173142,Cc1ccccc1-c1ccnc2[nH]n(-c3ccccc3)c(=O)c12,0,0.49983823,3513 -173169,COC(C[C@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.2122156,13425 -173171,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(F)c3)ccc12,0,0.41310444,5242 -173175,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.47822136,3914 -173184,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.7582015,686 -173186,Oc1cccc(-n2nnnc2SCc2ccccc2F)c1,0,0.34062356,7318 -173194,CSc1nccc(N/N=C/c2ccccc2)n1,0,0.32216853,7979 -173217,Oc1ccc(-c2[nH]ncc2-c2ccc(Br)cc2)c(O)c1,0,0.804321,439 -173227,Cc1ccc2nc(N3CCN(C)CC3)c(C=O)c(=O)n2c1,0,0.4751612,3970 -173249,Clc1ccccc1Cn1nnc2ccccc21,0,0.32283473,7956 -173251,COc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.2662891,10359 -173253,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)cc1,1,0.5288736,3047 -173287,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1c[nH]c2ccccc12,0,0.13834831,18694 -173289,CC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.17342064,16134 -173300,Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O,1,0.9381992,30 -173307,O=C1NCC(COc2ccc([N+](=O)[O-])cc2)O1,0,0.19021003,14928 -173309,N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccn1,0,0.42259973,5040 -173342,Cc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1,0,0.5287761,3050 -173344,CCOC(=O)COn1c(=O)c(-c2ccc(OCC)cc2)[n+]([O-])c2ccccc21,0,0.2893095,9321 -173352,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12,0,0.6003835,2146 -173361,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(CC)CO)[C@H]3CC12,0,0.5503798,2752 -173382,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.80513585,433 -173383,O=[N+]([O-])c1cnccc1NC1CCCCC1,0,0.2525031,11094 -173384,COC(=O)Cn1c2nc3ccccc3nc2c2cccc(C)c21,0,0.7934278,503 -173391,CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2,1,0.8382004,291 -173398,CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.1226767,19895 -173405,COCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.20543806,13887 -173416,O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccc(F)cc2)=NO1,0,0.5327408,3005 -173433,CCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.4918424,3650 -173448,CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NCC1CCC(C(=O)O)CC1)c1ccc(Cl)cc1,0,0.06629829,22872 -173449,O=C(O)CCCC(=O)N1CCOCCOCCOCCOCC1,0,0.06343426,22960 -173462,COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1,0,0.55915594,2637 -173463,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2,0,0.22163627,12850 -173479,COc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1,0,0.11753729,20249 -173480,CCn1cc(C(=O)NCCC(=O)NC(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.08687094,22055 -173482,COc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.7133337,993 -173485,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.103198364,21168 -173504,Cc1c(C)c2c(OCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.30752474,8581 -173526,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(NC(C)=O)cc1)NCC2,0,0.65308493,1534 -173537,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.6829949,1249 -173539,CN1CCc2c(sc3nc(NN)n(-c4ccc(Cl)cc4)c(=O)c23)C1,0,0.76659757,641 -173550,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.61806196,1943 -173556,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,0,0.5945216,2213 -173563,CCC(C)(CC(=O)Nc1nccs1)c1ccccc1,0,0.20879114,13670 -173596,Nc1nc(NCCO)nc(NC2CCCCC2)c1[N+](=O)[O-],1,0.22455715,12675 -173607,CN(C)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.17321537,16149 -173685,COc1ccc(-c2noc3c2-c2nc(-c4ccc(C)cc4)sc2CC3)cc1,0,0.8581926,214 -173695,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3cccc(O)c3)CC2)cc1,0,0.53633076,2956 -173727,CC(C)Oc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.3806518,6091 -173744,COc1cc2[nH]c(C(=O)N3CCc4ccccc43)cc2c(OC)c1OC,0,0.6547203,1517 -173767,OCCNc1ncnc2c1cnn2Cc1ccccc1,0,0.3389326,7375 -173780,S=C=Nc1ccccn1,0,0.23188196,12209 -173791,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)c(OC)c1,0,0.088912785,21950 -173792,O=C(Nc1ccccc1N1CCCCC1)c1cccc(Cl)c1,1,0.6983899,1116 -173793,COc1ccc(OC)c(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.13483553,18987 -173811,COc1ccccc1-c1cnn2c(N3CCOCC3)cc(C)nc12,0,0.48328573,3808 -173812,Cc1cc2oc3cc(NCCC4CCCN4C)ccc3c(=O)c2cc1C,1,0.6191479,1925 -173818,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1F)CC2,0,0.4746579,3978 -173819,C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.09354955,21705 -173821,Cc1cccc(NC(=O)/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n1,1,0.7053489,1057 -173860,COc1cc(OC)cc(C(=O)NCCc2cnc[nH]2)c1,0,0.18415615,15378 -173861,CCCCCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O,0,0.2758263,9893 -173906,C=CCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.349185,7028 -173910,COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1,0,0.19576919,14513 -173933,O=C(Nc1ccccc1)C(c1ccccc1)c1ccccc1,0,0.3385188,7388 -173936,CCOC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(C)ccc3n2)CC1,1,0.7974207,479 -173946,N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)O,1,0.8341546,308 -173947,O=C(C[n+]1ccccc1)N/N=C/c1cc(Br)ccc1O,0,0.27856296,9783 -173956,Cc1cc2oc3ccc(NCCCN4CCOCC4)cc3c(=O)c2cc1C,0,0.6213053,1901 -173967,Cc1ccc2c(C(=O)CN3CCCC(C)C3)c(C)[nH]c2c1,0,0.44219384,4606 -173998,Cc1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1,0,0.84827995,251 -174004,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCN(C)C)c12,0,0.55065286,2748 -174017,CN1C(=O)C(O)N=C(c2ccccc2)c2ccccc21,0,0.45348847,4368 -174018,CSc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,1,0.49194553,3646 -174069,Cc1nc(CSc2ccc(Br)cc2)cs1,0,0.18234575,15519 -174085,CCCCC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.33440575,7532 -174089,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)c(Cl)c1,0,0.11399084,20487 -174095,O=C(CN1CCOCC1)Nc1ccc(Br)cc1,0,0.15595573,17415 -174107,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1,0,0.495281,3582 -174120,Cc1cc(N2CCOCC2)nc2ccc(Cl)cc12,0,0.53248644,3009 -174123,O=C(O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1,0,0.3078314,8563 -174131,COC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,0,0.3833826,6007 -174139,O=C(O)c1cc(-c2ccccc2Cl)n(-c2cccc(Cl)c2)n1,0,0.33968896,7346 -174185,CSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1,0,0.25782424,10786 -174205,CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12,0,0.687771,1211 -174212,CCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.124694295,19737 -174216,CC(=O)NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O,0,0.13661145,18834 -174243,COCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C,0,0.44276688,4588 -174251,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1,0,0.34357125,7214 -174269,OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O,0,0.4245772,4999 -174274,CCOC(=O)c1ccc(N2C(=O)C=C(N3CCOCC3)C2=O)cc1,0,0.26962885,10225 -174297,CCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.35459664,6861 -174311,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1Cl,0,0.16625792,16663 -174348,CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(Br)c1,0,0.48207366,3835 -174360,CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N1CCCCC1,0,0.48224148,3831 -174377,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.19218504,14774 -174382,CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1,0,0.24554147,11440 -174385,COc1cc(Br)c(/C=C/c2ccc3cccc(O)c3n2)cc1OC,0,0.929875,42 -174390,CCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.7104042,1017 -174401,CCc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.24868216,11264 -174420,CCOc1ccc(CCNc2nc3ccccc3n3c(C)nnc23)cc1OCC,0,0.3725801,6306 -174422,O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1,0,0.25909653,10719 -174424,CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2)cc1,0,0.4429241,4587 -174428,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.18241218,15513 -174438,CCN(CC)CCCN(C)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.102196544,21227 -174455,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,0,0.44234478,4601 -174461,COc1ccc(CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1,0,0.21735789,13101 -174471,COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.28940308,9317 -174531,O=C(O)COCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.19290158,14725 -174549,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)C1,0,0.21167079,13469 -174553,CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1,0,0.5194572,3180 -174558,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(C)cc(=O)n2C,0,0.31893542,8112 -174588,CCOC(=O)c1cc2c(OC)ccc(OC)c2n1CC(=O)c1ccccc1,1,0.55344856,2714 -174590,COC(CNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C)OC,0,0.36415496,6576 -174594,COC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.3023396,8781 -174599,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1)OC,0,0.18825184,15056 -174606,COc1ccccc1CNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1OC,1,0.765701,648 -174623,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C)OC,0,0.23817904,11833 -174645,O=S(=O)(Nc1cccc(F)c1)c1cccc2nsnc12,0,0.22976634,12362 -174650,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.12389425,19803 -174652,COc1ccccc1C(=O)NN(C)C1=NS(=O)(=O)c2ccccc21,0,0.27580884,9895 -174659,CC(C)(C)c1cc(/C=C2\NC(=O)NC2=O)cc(C(C)(C)C)c1O,0,0.68570983,1229 -174674,CCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(F)cc(F)cc3Br)c2)CC1,0,0.17260845,16193 -174677,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)(=O)C3)c(C)c1,0,0.16896446,16462 -174680,Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)c(C)c1,0,0.22586636,12577 -174686,COc1cc(C)ccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.47424594,3985 -174695,CC(=O)c1cccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,0,0.17160104,16269 -174696,Cc1nn(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1Br,0,0.30762118,8574 -174720,CCc1ccc(C(O)(CC)C(CN2CCOCC2)c2ccccc2)cc1,0,0.5427292,2870 -174725,CCC(C)NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.35524032,6839 -174734,Cc1ccc2c(=O)cc(C(=O)NCc3ccccc3)oc2c1C,0,0.41398165,5223 -174758,COCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)oc1=O,0,0.52379084,3109 -174763,COc1cc(OC)c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1Cl,0,0.19969283,14252 -174771,COc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.30641675,8623 -174793,O=C(O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.27295938,10054 -174814,CC(C)c1ccc(CNc2ncc(Br)cn2)cc1,0,0.5585374,2649 -174826,O=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O,0,0.51467526,3274 -174827,Cn1nc(C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1,0,0.45921978,4255 -174846,CN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.31486145,8268 -174851,Cc1ccc(S(=O)(=O)Nc2ccccc2C(O)c2ccccc2)cc1,0,0.5696553,2492 -174853,CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F,1,0.8133181,401 -174861,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.7025739,1082 -174888,Cc1c(OC(=O)N(C)C)ccc2c1O/C(=C\c1ccco1)C2=O,0,0.47606695,3952 -174920,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1O,0,0.6467993,1597 -174929,CCc1c(C)nc2nc(SCc3ccccc3Cl)[nH]n2c1=O,0,0.4653657,4145 -174935,Cc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1,0,0.123517774,19828 -174940,Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21,1,0.7654715,650 -174958,O=[N+]([O-])c1ccc(SCc2ccncc2)nc1,0,0.1603046,17115 -174960,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O,0,0.068196654,22813 -174964,COc1cccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,0,0.16833414,16509 -174981,O=C(O)c1ccccc1NCc1ccsc1,0,0.15061127,17785 -174982,CCOc1ccc(C(=O)NCCc2cnc[nH]2)cc1OCC,0,0.1774165,15851 -174985,O=C(Cn1nc(Cl)nc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.36561763,6530 -175008,CCC(=O)NN1CCc2cc3ccc(C)cc3nc21,0,0.33098346,7662 -175011,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,0,0.20888193,13665 -175022,Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCCO)c12,0,0.5360653,2966 -175036,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.11283192,20553 -175057,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17455214,16045 -175066,COCCNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3,0,0.1926665,14737 -175070,COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.48937404,3689 -175085,CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1,0,0.7556097,706 -175094,CC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.15373407,17567 -175126,CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)cc1,0,0.17811133,15803 -175146,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cccnc1,0,0.60071915,2144 -175147,Cc1cc(C)nc(N/N=C/c2ccccc2OCC(=O)O)n1,0,0.3134699,8325 -175161,CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2c1,0,0.22099195,12889 -175163,O=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1,1,0.7599644,676 -175164,Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.30452994,8696 -175175,Cc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.43288973,4816 -175179,Cc1cccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cccc(C)c2)c1,0,0.12350198,19829 -175199,COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(OC)c1,0,0.5546316,2701 -175235,Cc1cc(C)nc(Nc2ccc(O)cc2)n1,0,0.33996847,7336 -175246,COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1O,1,0.90452343,81 -175250,CN1C(=O)c2ccc(NC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])cc2C1=O,0,0.13335511,19097 -175253,O=C(O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1,0,0.48790094,3720 -175264,COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)c1,0,0.3822638,6036 -175272,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1,0,0.21979514,12959 -175293,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1,1,0.21484563,13246 -175306,CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.18037964,15665 -175312,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0,0.730287,860 -175329,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1F,0,0.165395,16736 -175330,CC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1,0,0.10061991,21329 -175334,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1,0,0.13197227,19203 -175340,O=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2,1,0.66329664,1423 -175346,COc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-],0,0.36633795,6504 -175348,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.22645321,12543 -175355,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(F)cc1,0,0.22471352,12659 -175375,O=C(NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1,0,0.19084102,14873 -175410,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)c(Br)c1,0,0.3277478,7769 -175412,CC(=O)NN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=S,0,0.30946103,8501 -175418,COc1cc(OC)c(OC)cc1CNCc1ccco1,0,0.32036173,8050 -175426,O=C(Cc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O,1,0.63091266,1789 -175433,C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br,0,0.5789085,2387 -175436,CC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.32709032,7790 -175437,Cc1nc2ccccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.7034452,1071 -175440,O=C(Nn1cnnc1)c1cc(Cl)cc(Cl)c1,0,0.19969042,14253 -175456,O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCOCCO)c([N+](=O)[O-])c2)c1,0,0.38480157,5959 -175459,Cc1ccccc1CNCc1ccc2c(c1)OCO2,0,0.4255251,4983 -175461,COc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1,0,0.3177737,8163 -175471,Cc1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.12720242,19557 -175491,COc1cccc(NC(=O)Nc2nnc(Cc3ccc(F)cc3)s2)c1,0,0.56320155,2580 -175516,COc1ccc(CCN2Cc3c(cccc3[N+](=O)[O-])C2=O)cc1OC,0,0.28053182,9691 -175520,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1,0,0.50854915,3380 -175523,COc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1,0,0.5103019,3342 -175525,COC(=O)c1sccc1NC(=O)c1ccc(C)cc1,0,0.2125755,13400 -175528,COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.23638016,11923 -175537,COC(=O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.4206959,5084 -175538,Cc1ccc(C)c(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,0,0.41478553,5209 -175546,CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1,0,0.2990392,8906 -175553,O=C(CC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,0,0.21533126,13221 -175581,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O,0,0.27706668,9850 -175589,O=C1Nc2cc(Br)ccc2C1(O)c1ccccc1O,0,0.5975793,2178 -175597,O=C(/C=C/c1ccc(OCCCF)cc1)N1CCOCC1,0,0.470747,4057 -175602,O=C1c2ccsc2SCCN1Cc1cccc(F)c1,0,0.3387017,7383 -175621,CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.24459581,11492 -175629,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.4162063,5173 -175634,Cc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1,0,0.1831523,15451 -175664,CN1CC(C(=O)c2ccc(F)cc2)C(c2ccc(F)cc2)C1,0,0.34616277,7133 -175671,CCOc1nc(C)cc(C)c1S(=O)(=O)c1cccc(Cl)c1,0,0.3988713,5620 -175682,COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1,0,0.30633473,8625 -175685,Cc1[nH]c(=O)c(S(=O)(=O)c2ccccc2)c(C)c1Cl,0,0.3732182,6287 -175713,O=C(O/N=C/c1ccc(Cl)cc1)C1CCCCC1,0,0.3214505,8006 -175722,CO/N=C(\C)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1,0,0.50949436,3359 -175734,Cc1cc(Br)ccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.17801088,15812 -175780,CS(=O)(=O)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3167351,8206 -175783,N#Cc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.14172846,18441 -175786,CN1CC(=O)Nc2ccccc2C1=O,0,0.25299543,11068 -175793,COc1ccc(CNc2nc(Cl)c(C#N)s2)cc1,0,0.68861055,1206 -175806,O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1,0,0.40920293,5339 -175808,CNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1,0,0.5839506,2321 -175825,O=C(CS(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.07557185,22533 -175831,CN(C)C(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.17583518,15958 -175840,Cc1cc(C)cc(C(N)=Nc2cccc(C#N)c2)c1,0,0.41984677,5105 -175842,C=CCn1cccc(C(=O)Nc2ccc(C)c(C)c2)c1=O,0,0.24109712,11684 -175853,O=C(O)c1c(C(=O)O)c(-c2ccc(F)cc2)n2c1CCC2,0,0.30435726,8705 -175866,Fc1cccc(CNc2ncnc3cc(Cl)ccc23)c1F,0,0.6269752,1833 -175870,COC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,0,0.2617237,10588 -175874,O=C(Nn1cnnc1)c1ccc(F)cc1,0,0.1369994,18800 -175880,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CSC2,0,0.41503656,5204 -175884,Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.31976894,8077 -175888,O=C(CS(=O)(=O)c1ccc(F)cc1)NCCS(=O)(=O)c1ccccc1,0,0.13219738,19179 -175890,CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.21464905,13256 -175898,Cc1ccc(-c2cc3ccccc3nc2N)cc1,0,0.7290879,872 -175915,CCOC(=O)CC1COc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1,0,0.24078383,11703 -175929,Cc1ccccc1CNc1ncnc2cc(Cl)ccc12,0,0.69329786,1164 -175939,c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.4276779,4940 -175944,O=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1,0,0.3694388,6406 -175953,Clc1ccc2nc(-c3ccccc3)cn2c1,0,0.44464695,4551 -175962,C=CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.3671443,6480 -175963,COc1ccc(OC)c2nc3c(cc12)CCC3,0,0.5700857,2486 -175970,O=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1,0,0.4658548,4133 -176007,CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5195389,3178 -176030,Nc1cccnc1S(=O)(=O)c1ccccc1,0,0.23835707,11820 -176033,O=C(CC(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F,0,0.27514496,9949 -176040,O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1,0,0.37365597,6274 -176041,CCOC(=O)n1c(=O)n(Cc2ccc(OC)cc2)c2ccccc21,0,0.42104045,5076 -176059,CCOC(CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O)OCC,0,0.51139337,3327 -176091,Cc1ccc(S(=O)(=O)Nc2ccsc2C#N)cc1,0,0.36713272,6481 -176092,Cc1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.29673228,9014 -176117,CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1,0,0.31315988,8343 -176132,O=C(CC(Sc1ccc(Br)cc1)C(=O)O)c1ccc(F)cc1,1,0.46957946,4079 -176134,Clc1cc(Br)ccc1NCc1cccnc1,0,0.37801725,6169 -176137,CCOC(=O)CSc1nnc(NC(=O)CN2CCCCC2)s1,0,0.12838347,19476 -176168,COc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC,0,0.42988566,4889 -176173,CC(C)c1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.30334044,8739 -176189,COC(=O)c1c(C(=O)OC)c(-c2cccc(Cl)c2)n2c1CS(=O)(=O)C2,0,0.21403237,13302 -176192,Cc1cccc(C)c1N1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.58959883,2268 -176203,COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.24652909,11382 -176210,COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.4212415,5071 -176219,O=C(Nc1ccc2nccnc2c1)Nc1ccccc1Cl,0,0.452274,4394 -176236,Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O,0,0.40859264,5359 -176238,N#Cc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.20672944,13814 -176239,COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1,0,0.5670732,2523 -176244,CN(C)C(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.44566596,4535 -176251,Cc1cccc(-c2cnn(-c3ccccc3)c2N)c1,0,0.5764495,2414 -176261,Brc1cc(Br)c2nc3c(cc2c1)CCC3,0,0.7606339,673 -176262,CC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.43984196,4661 -176263,O=C(O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,0,0.39396033,5732 -176267,O=C(NCCN1CCOCC1)c1ccc(OCC(F)(F)F)cc1,0,0.13730465,18770 -176269,O=C1NC(=O)N(Cc2ccccc2)C1=O,0,0.2386446,11806 -176278,Cc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1,0,0.123965345,19793 -176292,CC(C)Nc1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N,0,0.6899006,1198 -176302,COc1ccc(CCn2c(CO)c[nH]c2=S)cc1OC,0,0.21026163,13567 -176311,Clc1ccc(Oc2ccccc2)c2ncccc12,0,0.6583332,1474 -176313,Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1,0,0.3946315,5716 -176329,COC(=O)c1cc2c(=O)c3ccccc3oc2nc1/C=C/N(C)C,0,0.8026948,448 -176359,CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(C)c2)C1=O,0,0.20719661,13779 -176361,COc1ccc(OC)c(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,0,0.12205597,19945 -176364,Cn1c(-c2ccc(Cl)nc2)nc2cc(Cl)ccc21,0,0.59649813,2189 -176368,COc1ccc(-c2cn(CCO)nc2-c2ccc(OC)cc2)cc1,0,0.61827165,1939 -176373,O=c1c2cc(Br)ccc2nc(-c2cccc(Cl)c2)n1O,1,0.6780525,1294 -176374,O=C(NCCCn1ccnc1)c1cccc(Br)c1,0,0.23610301,11944 -176380,COc1cccc(C(=O)CC(C(=O)O)c2ccc(Cl)cc2)c1,0,0.43235567,4831 -176396,Cc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl,0,0.3232899,7941 -176404,NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.32768923,7770 -176412,O=C1CSCC(=O)N1Cc1ccc(Cl)cc1Cl,0,0.35013422,6996 -176436,O=C(NCc1ccccc1)c1cccn(Cc2ccccc2)c1=O,0,0.21892306,13004 -176441,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.19857077,14339 -176444,COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C,0,0.28655857,9431 -176468,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2,0,0.4095904,5332 -176473,Cc1ccc2[nH]c3c(=O)[nH]ncc3c2c1,0,0.39044756,5825 -176476,CCN(CC)CCCCN1c2ccccc2Sc2ccccc21,1,0.54876524,2786 -176478,CCOc1ccc(N(CC)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.32015997,8060 -176486,COc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC,0,0.4833241,3806 -176487,Cc1cc(-c2nc(-c3ccncc3)no2)ccc1[N+](=O)[O-],0,0.31282052,8355 -176499,COc1ccc2c(c1OC)C(=O)N(c1ccc(F)cc1)C2,0,0.43112954,4859 -176503,Cn1c(NCCO)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.27361476,10020 -176504,CCCN(CCC)CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.6221046,1895 -176518,COc1ccc(/C(C)=N/NC2=NCCN2)cc1Cl,0,0.34716323,7098 -176520,N/C(=N\O)c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.46313733,4182 -176532,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)[O-])n2CCOc1ccccc1,0,0.17434344,16057 -176535,Cn1cnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.30876404,8524 -176549,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.45546675,4326 -176567,O=C(Nc1cccc(Cl)c1)c1ccc(=O)[nH]n1,0,0.16592856,16691 -176570,COc1ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc2c1,0,0.35631812,6801 -176576,O=C(C1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCCC1,0,0.11309165,20531 -176606,CCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.37573946,6220 -176620,CCOn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.5679076,2513 -176621,CC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1,0,0.59064484,2251 -176654,COc1ccc(CNC(=O)Cn2ccc([N+](=O)[O-])n2)cc1OC,0,0.09198777,21782 -176664,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc21,0,0.14365317,18307 -176683,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1,0,0.4890745,3696 -176693,CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.3080223,8557 -176699,O=C(NCCc1ccccc1)NC(Cc1ccccc1)C(=O)O,0,0.119787395,20100 -176706,NCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.2008606,14171 -176718,CSc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.14996147,17844 -176732,CCOC(=O)CNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12,0,0.41282997,5249 -176735,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC1C1CCCC1,0,0.51954824,3177 -176752,COC(=O)CNC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.4170516,5154 -176766,COc1ccc(OC)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1,0,0.6062306,2070 -176768,Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.41858044,5129 -176804,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1,0,0.22112592,12882 -176811,COc1ccc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)cc1,0,0.7976,475 -176815,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1Cl,0,0.36416957,6575 -176821,COc1cc2[nH]c(=S)nc(NCc3ccc(C)cc3)c2cc1OC,0,0.6417823,1655 -176828,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.5705984,2484 -176834,CC(=O)c1cccc(NC(=O)Nc2ccccc2)c1,0,0.26231492,10558 -176866,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C,1,0.5528966,2722 -176878,O=C(NCCCO)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1,0,0.7095142,1021 -176880,CCN(CC)c1ccc(NC(=O)c2cc3c(OC)cccc3[nH]2)cc1,0,0.7354665,820 -176886,Cc1ccc(C)c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)c1,0,0.6930138,1168 -176925,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12,0,0.84630865,259 -176943,CCOC(=O)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.1080488,20860 -176947,COc1cc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)[nH]c2cc1OC,0,0.5285334,3055 -176950,Cc1cccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)c1,0,0.69385433,1159 -176955,CCCCC(=O)Nc1c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc2n1C,0,0.18119724,15604 -176964,COc1cccc2[nH]c(C(=O)NCc3ccccc3)cc12,0,0.29836425,8940 -176968,COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.1758109,15962 -176983,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F,0,0.2336788,12092 -176993,O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.29449704,9107 -176996,Cc1c(C(=O)O)cccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.1819406,15545 -177000,Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc(=O)oc12,0,0.275306,9936 -177003,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(C)c2oc1=O,0,0.48248163,3823 -177006,O=C(Nn1cnnc1)c1ccccc1Cl,0,0.12555723,19668 -177023,COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2,0,0.8385038,289 -177026,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.490116,3676 -177029,COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1,0,0.2334139,12106 -177032,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1,0,0.32413584,7905 -177033,CCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.12261195,19899 -177036,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.43397996,4790 -177074,Cc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1,0,0.87433803,151 -177088,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.10739555,20914 -177095,CCCN(CCC)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1,0,0.3171857,8180 -177104,Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.5437274,2854 -177116,COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1,0,0.4977678,3544 -177122,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(OC)cc1,0,0.50007004,3506 -177134,CCOc1ccc(CCNC(=O)C2CC(C)=CCC2C(=O)O)cc1OCC,0,0.19832249,14354 -177176,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1ccc(C)c(C)c1,0,0.2749329,9956 -177192,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.3316058,7632 -177225,CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.16503015,16764 -177231,COc1ccc2c(c1)c(N=NC(N)=S)c(O)n2CC(=O)c1ccccc1,0,0.2686514,10257 -177234,Fc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.35921592,6703 -177237,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O,0,0.48175007,3844 -177244,O=C(c1cc2cc(F)ccc2[nH]1)N1CCc2ccccc21,0,0.5497341,2769 -177247,CCOc1ccccc1CN1CCC(N2CCOCC2)CC1,0,0.21644667,13150 -177254,Cc1ccc2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.30678126,8607 -177266,CC(=O)OC(C[N+]1(C)CCCCCC1)c1ccccc1,0,0.36824754,6445 -177268,O=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.35965294,6694 -177292,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nccs1,0,0.19135393,14840 -177295,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(C)c1C,0,0.40178242,5537 -177316,COc1ccccc1/C=C1\CCC(C2CCCC2)C1=O,1,0.4928524,3628 -177317,O=S(=O)(NCCc1ccncc1)c1ccc(F)cc1,0,0.18561229,15272 -177338,COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.23264517,12157 -177364,COc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.29487905,9088 -177373,CCn1cnc2cc(NCc3ccc(Br)cc3)ccc21,0,0.6222245,1892 -177377,O=C(C[N+]12CCC(CC1)C(O)C2)c1ccc(Br)cc1,0,0.25649977,10867 -177382,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.48132637,3852 -177384,O=C(O)CSc1nc2ccccc2nc1Cc1ccccc1F,0,0.46300665,4184 -177386,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.35209778,6937 -177399,COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1,0,0.4895613,3683 -177407,Cc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.7727426,597 -177418,CCC1C/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C1,1,0.9313797,38 -177421,O=C(O)CC(NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.12027117,20066 -177422,CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O,0,0.28018215,9710 -177440,CCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.4414318,4625 -177442,CC(C)(CO)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.30279812,8765 -177457,CCOC(=O)C1CCN(CC(=O)c2c(C)n(C)c3ccc(OC)cc23)CC1,0,0.22448468,12680 -177475,COc1ccc(Br)cc1C1CC(=O)C(C)C(c2cc(Br)ccc2OC)N1,0,0.65895563,1472 -177509,N#Cc1cccc(CN2CCC(=O)N(CCO)CC2)c1,0,0.14350262,18315 -177521,O=C1CCN(Cc2ccccc2)CCN1CCO,0,0.16572285,16703 -177546,O=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)c1ccccc1,0,0.35790086,6755 -177549,O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)c1ccccc1,0,0.24770619,11314 -177554,CCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,0,0.27211785,10101 -177556,CCCN1CCC(=O)N(CCSc2ccccc2)CC1,0,0.18720545,15141 -177580,O=C(O)c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.7156431,978 -177581,O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1,0,0.27252823,10084 -177591,N#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1,0,0.19402874,14636 -177596,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1,0,0.45168078,4402 -177602,[N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O,0,0.17840573,15787 -177614,Nc1nc2c(nc(SCc3ccccc3Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.3590641,6711 -177625,O=C(c1cccc(C(F)(F)F)c1)N1CCOc2ccccc21,0,0.33228028,7613 -177627,CCOC(=O)/C=C/c1ccc2oc3ccccc3c(=O)c2c1,0,0.52138287,3149 -177641,COCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.2729499,10055 -177642,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1,0,0.40938634,5335 -177645,Cc1ccc(N2C(=O)c3ccccc3NC2(C(=O)O)c2ccccc2)cc1Cl,0,0.67331064,1331 -177646,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cc(OC)ccc1OC,0,0.17003264,16387 -177652,CCN(CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.057098232,23097 -177657,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C,0,0.66464216,1414 -177658,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1[N+](=O)[O-],0,0.18753968,15107 -177667,COc1ccc(/C=C/c2ccc3cccc(O)c3n2)c(OC)c1OC,1,0.88781077,122 -177672,CCCN1C(=O)c2ccccc2NC1c1ccc(O)c(OCC)c1,0,0.35537833,6835 -177673,Clc1ccc(CN2C3=NCCCN3c3ccccc32)c(Cl)c1,0,0.6995629,1105 -177679,CC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.14492634,18207 -177681,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N(CC)CC)cc3c2C)CC1,0,0.19595484,14497 -177687,COc1ccc(N(CC(=O)N/N=C/c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.4678279,4101 -177697,O=C(CC(Cc1ccccc1)C(=O)O)Nc1cccc(C(F)(F)F)c1,0,0.21789992,13068 -177702,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1OC,0,0.37363693,6276 -177707,O=C(Nc1ccccc1NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.57334393,2460 -177709,CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC(C)=O)c2)c1,0,0.35797545,6749 -177714,COc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O,0,0.23822984,11832 -177727,CCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1,0,0.38204718,6042 -177728,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc(F)cc2Cl)cc1OC,0,0.15603396,17410 -177729,COc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2cc(C)ccc2C)CC1,0,0.46449476,4164 -177735,CCOc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.19733602,14406 -177767,CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.18487146,15326 -177774,CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(C)cc3nc2o1,0,0.55008644,2761 -177780,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(C)ccc2C)cc1,0,0.31170335,8401 -177783,CCCCCOc1ccc(NC2=CC(=O)CCC2)cc1,0,0.3540489,6876 -177846,COc1cc(C2SCC(=O)N2Cc2ccccc2)ccc1O,0,0.3184402,8126 -177848,Oc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.6527738,1537 -177852,Cn1c(C(=O)c2ccccc2)nc2ccccc21,0,0.33300018,7584 -177856,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.12394404,19797 -177857,Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,0,0.48669517,3743 -177868,COc1ccc(C)cc1S(=O)(=O)NCCN1CCOCC1,0,0.1413144,18465 -177879,O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)C(F)(F)F,0,0.28983977,9292 -177884,CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.21664524,13136 -177920,O=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1,0,0.2619177,10575 -177925,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.5356799,2968 -177933,CC(CN1C(C)CCCC1C)OC(=O)c1cccc(Br)c1,0,0.2842729,9535 -177939,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.21233223,13420 -177946,Cc1cc(C(=O)Nc2ccc(Br)cc2F)n(-c2ccccc2)n1,0,0.5242151,3101 -177948,COC(CNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)OC,0,0.28451303,9523 -177953,CC(C)OCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.18409371,15383 -177963,Cc1oc2ccc(OCc3ccccc3Cl)cc2c1C(=O)O,0,0.4294755,4900 -177973,CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC,0,0.45690462,4295 -177974,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(/C=C/C(=O)O)c1,0,0.42393523,5013 -177975,COc1ccccc1C(=O)Nn1c(C)nc2ccccc2c1=O,0,0.22898532,12400 -177995,Nc1ccc(N=Nc2ccccc2)c2cccnc12,0,0.5328264,3003 -178018,O=C(NCc1ccccc1)c1cc[n+]([O-])cc1,0,0.12506194,19720 -178045,CN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,0,0.22219689,12809 -178048,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O,0,0.54069924,2898 -178049,CC(=O)c1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.21102151,13511 -178055,C=Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.80074877,454 -178056,CCCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.59761107,2176 -178058,CCc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1,0,0.7292253,870 -178069,CCOC(=O)c1cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc(C(=O)OCC)c1,0,0.16838597,16503 -178072,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CC(C)(C)CC2=O,0,0.31623885,8224 -178075,COc1ccc(CNC(=O)COc2ccc(Br)c(C)c2)cc1,0,0.33521903,7500 -178077,COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.1342407,19026 -178078,CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O,0,0.19415323,14628 -178081,CCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OCC,0,0.22180259,12845 -178117,COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OC,0,0.52983814,3039 -178121,O=C(Nc1ccc(Cl)cc1)c1cncs1,0,0.24832699,11279 -178122,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.06300807,22967 -178128,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1,0,0.6078116,2048 -178135,COC(=O)NC1c2ccccc2Oc2ccc(C)cc21,0,0.35053194,6986 -178158,CCCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.12306248,19863 -178163,O=C(NCCCn1ccnc1)c1ccccc1Br,0,0.24377228,11542 -178172,CC1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)coc23)C1,0,0.7006027,1099 -178175,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.45182303,4401 -178198,O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1,0,0.6863575,1222 -178202,COc1cccc(CN2C(=O)CCC2(C)C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.11619969,20337 -178206,CCOCCCNC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.5367252,2951 -178209,COc1ccc(/C(C)=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.21447596,13269 -178212,COc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1,0,0.51020133,3343 -178218,CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O,0,0.22107834,12884 -178222,O=C1c2ccccc2NC(c2ccccc2O)N1O,0,0.44177553,4616 -178235,CCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.07976226,22353 -178239,COC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1,0,0.25779104,10788 -178242,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCc1ccc(C)cc1,0,0.21247429,13406 -178249,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.21934834,12985 -178255,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1,0,0.23089634,12272 -178279,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccccc2)c1,0,0.28223163,9615 -178287,CCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.15048532,17801 -178299,COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2)cc1,0,0.7206806,934 -178313,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.32390648,7915 -178342,Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc(Cl)c1,0,0.29523808,9073 -178352,COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1O,1,0.93242776,36 -178378,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC,0,0.535004,2978 -178382,CN(C)N1C(N)=C(C#N)C(c2ccccc2Cl)C2=C1CCCC2=O,0,0.37476438,6248 -178399,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(C)c1,0,0.28303987,9586 -178400,CC1CCCCC1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.30479863,8684 -178416,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1,0,0.25547776,10915 -178421,CCN(CC)CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.676432,1304 -178431,CCc1cccc(C)c1Nc1nc2ccccc2n2cnnc12,0,0.6539822,1523 -178462,COc1ccc(-n2c(CN3CCN(c4ccccc4OC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.5155167,3255 -178480,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)s1,0,0.40161368,5542 -178489,CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.4769539,3938 -178506,COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.37575898,6217 -178513,COc1ccc(Cl)cc1NC(=O)CCCC(=O)c1ccccc1,0,0.21296453,13376 -178520,Cc1cccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)c1,0,0.23252879,12167 -178527,CC(C)(C)Cc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.17817873,15799 -178529,CCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1,0,0.18431723,15365 -178541,CC(C)C(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.38342258,6006 -178553,COc1ccc(C(O)(CC(C)C)C(CN2CCOCC2)c2ccccc2)cc1,0,0.63645345,1725 -178559,CCOc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.4731208,4007 -178565,COc1ccccc1CNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.30585307,8647 -178574,O=C(CC(=O)Nc1ccccc1F)Nc1ccccc1F,0,0.12502989,19721 -178579,COc1cc(C=O)cc(Cl)c1OC(=O)N1CCOCC1,0,0.2061211,13847 -178611,CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1,0,0.36214745,6633 -178618,COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1OC,0,0.48346972,3803 -178648,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.2698319,10210 -178671,COc1ccc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc1,0,0.22699283,12507 -178697,CC(C)CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.087093055,22041 -178699,COc1ccc(C(CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1,0,0.42837137,4922 -178701,COc1cc(C(CC(=O)Nc2cc(C)ccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.3772621,6189 -178710,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.23277625,12150 -178725,O=C(c1ccco1)N1CCN(CCOc2ccc(F)cc2)CC1,0,0.19128801,14846 -178726,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.1460896,18129 -178729,CCc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.50471056,3430 -178732,CCOc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.27518857,9947 -178746,CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1,0,0.2337865,12083 -178780,COc1cccc(C2NC(=O)CCC2[N+](=O)[O-])c1,0,0.098224625,21461 -178786,CCc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1,0,0.31418264,8295 -178807,CNS(=O)(=O)c1cn(CC(=O)NCc2cccc(OC)c2)cc1S(=O)(=O)NC,0,0.10765549,20891 -178818,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1cccc(O)c1,0,0.7321988,846 -178822,CCc1cccc(NC(=S)N(CCN(C)C)C2CCN(C(C)C)CC2)c1,0,0.19500218,14572 -178844,COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.2379662,11847 -178850,CCOC(=O)CSc1nc2ccccc2n2c(C)nnc12,0,0.20089026,14167 -178852,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC,0,0.24697231,11356 -178854,COc1cc(NC(=O)c2cc(C)no2)cc(OC)c1OC,0,0.22335008,12738 -178856,CCCCCCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.14506605,18199 -178861,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc(F)c1,0,0.4263759,4967 -178868,COc1ccc(CNC(=O)c2nccnc2CO)cc1,0,0.116574764,20312 -178870,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccc(Cl)cc1,0,0.34179494,7277 -178886,CCc1ccccc1Nc1ncnc2ccccc12,0,0.49089038,3664 -178915,O=[N+]([O-])CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.5028543,3459 -178923,CCCc1ccc(OCc2ccc(C(=O)NN)o2)c(OC)c1,0,0.42673612,4956 -178926,COc1ccc(C2Nc3ccccc3C(=O)N2NC(C)=O)c(OC)c1,0,0.25424242,10989 -178927,CCOC(=O)c1c(C)n(CC)c2c1cc(O)c1ccccc12,0,0.5696697,2491 -178928,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1F,0,0.7111834,1012 -178932,Cc1ccc(C23CC4CC(CC(C(=O)NCC(=O)O)(C4)C2)C3)cc1,0,0.1423527,18393 -178979,CCCNS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.15077679,17777 -178988,CC(=O)Nc1nc(C)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)s1,0,0.6601622,1457 -178993,Cc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1,0,0.27436993,9988 -178996,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.19656812,14453 -179001,CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3C)o2)CC1,0,0.089691535,21913 -179024,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1Cl,0,0.24283506,11597 -179033,CC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3,0,0.34745455,7085 -179045,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3F)CC2)cc1,0,0.17374179,16110 -179047,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.18005374,15689 -179051,CCOc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O,0,0.3123473,8376 -179055,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.11119934,20650 -179072,COc1ccccc1CNc1ccc(Br)cn1,0,0.33088124,7667 -179079,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC(C)C,0,0.21234685,13418 -179092,Cc1cc(C(=O)Nc2cc(Br)ccc2O)on1,0,0.2858843,9455 -179110,CCCc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F,0,0.18629041,15217 -179119,C=CCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2,0,0.54304683,2864 -179126,COCCNC(=O)CCn1nc(-c2ccc(C)cc2)ccc1=O,0,0.07367791,22628 -179161,CCOc1ccc(NC2=CC(=O)CCC2)cc1,0,0.29600742,9041 -179163,COc1c(C(=O)Nc2nccs2)ccc2ccccc12,0,0.41614813,5176 -179177,CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1,0,0.100739285,21316 -179191,COCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.22586478,12578 -179196,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,0,0.41580513,5189 -179209,O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1,0,0.65666664,1494 -179220,Cc1noc(C(=O)Nc2ccc(F)c(Cl)c2)c1Cl,0,0.404114,5464 -179225,CCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.1814835,15587 -179228,COc1ccc(NC(=O)c2cc(C)no2)cc1OC,0,0.14233606,18394 -179235,Cc1noc(C(=O)Nc2ccc(F)cc2F)c1Cl,0,0.30077735,8847 -179241,COc1ccccc1CNC(=O)c1nccnc1CO,0,0.09243454,21759 -179243,COc1cc(C2=NOC(C(=O)NCc3cccnc3)C2)cc(OC)c1OC,0,0.5522342,2730 -179246,CCc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.4633383,4179 -179254,COc1ccc(CSCC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.22710209,12502 -179270,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,0,0.63804203,1707 -179272,CCCCOc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1,0,0.55534804,2692 -179280,COc1ccc(C=O)cc1CN1CCCN(Cc2ccccc2F)S1(=O)=O,0,0.4339466,4792 -179282,COC(=O)c1ccc(COc2cc(C)ccc2C)o1,0,0.3942301,5727 -179304,Cc1cccc(CSCc2ccc(C(=O)O)o2)c1,0,0.20744339,13767 -179306,CC1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2S1,0,0.5425202,2871 -179315,O=C1CSC(c2ccc(F)cc2)N1c1ccccc1F,0,0.33188885,7626 -179318,COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cc(OC)cc(OC)c2)cc1,0,0.63732666,1712 -179320,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(Cl)c(F)c1F,0,0.6870597,1217 -179326,CCC(C)(C)NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.18850182,15035 -179333,CCCCN(CC)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.27525312,9942 -179334,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C(C)C)ccc3n2CC)CC1,0,0.3685445,6437 -179358,O=C(O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.19370294,14665 -179361,CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O,0,0.5606077,2620 -179364,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.46406516,4172 -179371,COc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.3840493,5983 -179375,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.24512331,11461 -179379,CCOc1ccccc1Oc1coc2cc(OC(=O)N(C)C)ccc2c1=O,0,0.44502702,4543 -179387,CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3OC)c2c1C,0,0.8083196,423 -179401,CCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.19732068,14407 -179419,CC1CCCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)C1,0,0.1170449,20284 -179422,CN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1,0,0.4739428,3991 -179443,Cc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.5086409,3377 -179464,Cc1ccc(CCNCc2c(C(=O)O)c(C)n(-c3ccccc3)c2C)cc1,0,0.46039093,4234 -179493,NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cs1,0,0.25195685,11121 -179509,CC(=O)c1ccccc1OCC(O)Cn1ccnc1,0,0.15630949,17390 -179518,COc1ccc(-c2cn(-c3ccc(C)c(C)c3)c(=S)[nH]2)cc1OC,0,0.34390014,7199 -179524,O=C(N/N=C/c1ccc(O)cc1)c1ccncc1,0,0.18485293,15328 -179548,COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1,0,0.13103862,19271 -179551,CCOCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.1589244,17206 -179554,COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccccc4)ccc3c2=O)cc1OC,0,0.42597345,4972 -179567,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccnc1,0,0.3537472,6885 -179581,CC1=C(C(=O)Nc2cccc(C(=O)NC(C)C)c2)SCCO1,0,0.17824082,15796 -179595,Cc1ccc2[nH]c(CSc3ccccc3)cc(=O)c2c1,0,0.66886264,1368 -179599,Cc1ccc(C2=NN(CC(=O)O)C(=O)CC2)cc1,0,0.13429545,19016 -179603,CCOc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1,0,0.26584205,10375 -179615,COc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.19868402,14328 -179627,COc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1OC,0,0.38937145,5855 -179630,Oc1c(Br)cc(Br)cc1C=Nc1cccnc1,0,0.6542231,1521 -179639,CCC(C)NC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.23805055,11841 -179655,Cc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.20497379,13915 -179657,Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1,0,0.34136066,7291 -179659,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S,0,0.80491465,434 -179662,Cc1cccc2c1cnn2C(=O)Nc1ccc(Br)cc1F,0,0.45231608,4392 -179670,CCN(CC)CCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.33610368,7466 -179671,COc1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1,0,0.31778607,8161 -179674,Cc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)CC2)cc1,0,0.07734535,22459 -179676,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(Cl)cc2)c(C)c1,0,0.33858204,7387 -179692,Cc1cccc(N2C(=O)C3CCCN3C2=S)c1,0,0.31569162,8240 -179722,Cc1cccc(CN2C3=NCCCN3c3ccccc32)c1,0,0.5266019,3075 -179741,COc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1OC,0,0.5655377,2544 -179750,COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1,0,0.57959235,2375 -179759,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.40905297,5345 -179762,COc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1,0,0.39391392,5733 -179772,CCCCN(C)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.20257194,14069 -179773,Cc1ccc(CSCc2ccc(C(=O)O)o2)cc1,0,0.20045575,14191 -179800,COc1ccc(-n2nc(C(=O)NCC(=O)O)c3ccccc3c2=O)cc1,0,0.1851825,15307 -179810,O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1cccnc1,0,0.31977436,8076 -179826,Cc1ccccc1OCC(=O)NC(C)c1ccccc1,0,0.20117615,14154 -179830,COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1,0,0.6338853,1751 -179840,O=C(c1ccccc1)c1cc2ccccc2oc1=O,0,0.47503397,3973 -179858,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.10743896,20910 -179878,COc1cccc(NC(=O)n2ncc3c(C)cccc32)c1,0,0.29112592,9240 -179879,Cc1cccc2c1cnn2C(=O)Nc1cc(F)ccc1F,0,0.30786863,8561 -179905,N#CCN(N=Nc1ccccc1)c1ccccc1,0,0.3481561,7059 -179908,COc1ccc(C(=O)c2cccc(C(=O)c3ccc(OC)c(C)c3)c2)cc1C,0,0.7695799,614 -179917,COc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-],0,0.2773138,9841 -179927,CCn1cc(CCC(=O)NCc2ccccc2OC)c2ccccc21,0,0.31474343,8275 -179937,COc1ccc(NC(=O)C2Cc3cccc(OC)c3O/C2=N\O)cc1,0,0.4783139,3912 -179946,O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl,1,0.4972874,3556 -179949,Cc1cccc(N2C(=O)c3ccccc3C2=O)n1,0,0.23750745,11868 -179952,O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1Cl,0,0.62875324,1814 -179955,CCN(CC)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.25742868,10814 -179957,COc1cc(CNC(=O)C2CCCC2)cc(OC)c1OC,0,0.20415285,13966 -179968,COc1cccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.16113539,17061 -179972,COc1ccc(CCNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.29182747,9213 -179993,CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,1,0.063533396,22957 -179999,C=Cc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1,0,0.45141086,4408 -180007,CNC(=O)c1[nH]nc2c1CCc1ccccc1-2,0,0.3121277,8383 -180011,CCOC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Oc2ccccc21,0,0.72418684,899 -180023,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC)ccc3n2C)CC1,0,0.18984355,14949 -180035,CC(=O)c1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.17581478,15961 -180044,COc1ccc(OC)c(Nc2c3ccccc3nc3ccccc23)c1,1,0.844901,264 -180066,CS(=O)(=O)CCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2C1=O,0,0.35808346,6742 -180069,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,0,0.12185014,19961 -180071,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCCO,0,0.09566892,21586 -180082,OCCCNc1c2ccccc2nc2ccccc12,0,0.57306284,2465 -180084,COC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.14567588,18150 -180085,CCOC(=O)c1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.55616295,2682 -180095,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-],0,0.34730673,7089 -180101,O=C(CCCC(=O)c1ccccc1)NCCc1ccccc1F,0,0.09848458,21445 -180108,O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1,0,0.24162698,11658 -180115,O=C(CCc1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1,0,0.3090868,8513 -180123,COc1ccc(-c2cn(-c3ccc(C)cc3C)c(=S)[nH]2)cc1OC,0,0.39895946,5618 -180131,O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.22252135,12791 -180136,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC,0,0.76948786,616 -180141,Cc1cc(OCCN2CCOCC2)ccc1C(C)C,0,0.21214275,13429 -180142,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1,0,0.26008624,10672 -180152,COc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc(OC)c1OC,0,0.86444044,185 -180170,FC(F)(F)c1ccnc(NCc2ccc(Cl)cc2)n1,0,0.4199022,5102 -180201,COc1ccc(Cl)cc1N1C(=O)c2cccnc2C1=O,0,0.42551604,4984 -180202,N#Cc1ccc2nc3c(nc2c1)CCCC3,0,0.39201626,5776 -180203,O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21,0,0.3523332,6929 -180223,CC(=O)N(C)c1cccc(-c2ccc3nnc(C)n3n2)c1,0,0.08676733,22060 -180257,O=C(Nc1cccc(Cl)c1)c1ccc2ncsc2c1,0,0.54080117,2896 -180268,Cc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0,0.44944093,4455 -180270,CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.41558516,5194 -180272,Cc1cc(Br)cc(Cl)c1OC(=O)c1ccncc1,0,0.40134937,5547 -180281,CC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.20930342,13629 -180291,Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(-c2ccccc2)o1,0,0.72856474,875 -180292,C=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)c2ccccc2O)c1,0,0.30665976,8615 -180312,OC(COc1ccc(Cl)cc1Cl)Cn1ccnc1,0,0.3839854,5985 -180318,O=C1CNC(=O)N1c1ccc(Cl)cc1,0,0.2144436,13272 -180321,COc1ccc(C(C)=O)cc1CSCc1cc(C(C)=O)ccc1OC,0,0.2995716,8890 -180323,CCN(CC(=O)NC(C)(C)C)Cc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.3021857,8789 -180341,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1,0,0.26190358,10576 -180353,Oc1ccc(Br)cc1C1Nc2ccccc2S1,0,0.6401445,1682 -180359,N#Cc1c(F)cccc1NCc1cccnc1,0,0.3013573,8823 -180363,O=C(Nc1cccc(NC(=O)c2c(F)cccc2F)n1)c1c(F)cccc1F,0,0.6778833,1295 -180373,CC(C)(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.562924,2586 -180385,O=S(=O)(NCC1CC1)c1ccc(F)c(Cl)c1,0,0.2849671,9504 -180388,CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O,0,0.1909645,14866 -180389,CN(C)S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N(C)C)ccc1-2,0,0.3286227,7732 -180407,O=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1,0,0.23857298,11811 -180416,COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2F)cc1,0,0.101700105,21252 -180419,CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1,0,0.20280635,14051 -180423,NNC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1,0,0.16944644,16430 -180430,COc1ccc(N2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1,0,0.15636373,17384 -180438,CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.1786402,15769 -180446,COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)c(OC)c1,1,0.6426609,1647 -180454,COc1ccc(OCCN(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.19158572,14820 -180464,Cc1ccc(Cn2ccccc2=N)cc1,0,0.33817244,7400 -180470,CCN(C(=O)c1cccnc1SC)C12CC3CC(CC(C3)C1)C2,0,0.2888169,9331 -180488,O=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1,0,0.11169058,20614 -180497,CCCc1cnc(N2CCN(C(=O)c3ccccc3)CC2)nc1,0,0.17687337,15884 -180506,O=C(O)CC1(CC(=O)Nc2cccc(C(=O)O)c2)CCCC1,0,0.054307632,23151 -180535,COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.305067,8675 -180539,CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1,0,0.28244308,9609 -180566,Cc1ccc(C(=O)N2CCC(C(=O)c3c(C)cc(C)cc3C)CC2)cc1,0,0.30183288,8803 -180573,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C#N)cc1,0,0.41837794,5134 -180576,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.15316704,17612 -180588,Cc1ccc(C(=O)COC(=O)C2CCC2)cc1,0,0.117564246,20247 -180612,COC(=O)C1CCN(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)CC1,0,0.1252636,19697 -180623,COC(=O)c1ccc(COC(=O)c2cccnc2Cl)cc1,0,0.22307384,12755 -180626,Cn1c(O)c(C=Nc2ccccc2)c(=O)n(C)c1=O,0,0.3877543,5889 -180633,Cc1ccccc1CN(C)C(=O)c1ccc2ccccc2n1,0,0.33772147,7416 -180641,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1,0,0.20620352,13842 -180665,O=C(COC(=O)c1ccc(O)cc1)NC1CCCC1,0,0.11822113,20211 -180680,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.3402945,7325 -180692,O=C(NCCOC(=O)c1c(F)cccc1Cl)c1c(F)cccc1Cl,0,0.31745365,8175 -180698,O=C(NCc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.22827476,12438 -180699,O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.20024633,14209 -180707,COc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1F,0,0.5233652,3119 -180733,COC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C,0,0.351717,6944 -180738,CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1,0,0.18422413,15375 -180764,COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1,0,0.440843,4639 -180765,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C#N)cc1,0,0.41477457,5210 -180770,COc1ccc(NC(=O)Nc2cccs2)cn1,0,0.25030166,11192 -180778,CS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)c2ccccc2)cc1,0,0.24090368,11693 -180784,CC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.4398063,4662 -180803,CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.30682394,8606 -180818,O=C(Nc1ccc(F)cc1)Nc1cccnc1,0,0.18373962,15413 -180835,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1F,0,0.1160322,20347 -180839,O=C(O)COCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.17385758,16103 -180844,Cc1nc(-c2ccccn2)nc(N(C)c2ccccc2)c1Cl,0,0.6582557,1475 -180858,CC(C)(C)c1cc2ncnc(N3CCCCC3)c2s1,0,0.4630922,4183 -180872,CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1,0,0.12744892,19535 -180891,O=c1[nH]c(-c2ccccc2)nc2ccccc12,0,0.48945308,3685 -180892,Cc1ccc2cc(NC(=O)c3ccccc3C)ccc2n1,0,0.6196928,1914 -180895,Cc1ccc(CN2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.19965298,14258 -180916,Cc1ccccc1NC(=O)N1CCCN(c2ccc(C#N)cn2)CC1,0,0.13520955,18946 -180921,O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1,0,0.75802314,689 -180928,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.19319686,14704 -180940,COc1ccc(CC(=O)N/N=C/c2cccs2)cc1OC,0,0.27568308,9904 -180941,CCC1(C)CC(=O)N(c2ccc(F)c(Cl)c2)C(=O)C1,0,0.2331788,12120 -180944,COc1ccccc1N1CCN(CC(C)N(C(=O)C2CCCCC2)c2ccccn2)CC1,0,0.2906624,9259 -180947,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.38003188,6108 -180960,CN1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1,0,0.7327199,843 -180968,CCc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.7051415,1060 -180970,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1,0,0.4339063,4793 -181003,CCOC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.4086377,5355 -181019,CCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C,0,0.31869718,8121 -181020,CCOC(=O)C1CCN(c2ncnc3c2cnn3C)CC1,0,0.17468424,16034 -181028,CCN(CC)C(=O)c1ccc(NC(=O)CNC(C)c2cccc3ccccc23)cc1,0,0.21338192,13347 -181030,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)cc1,0,0.31071562,8445 -181034,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3Cl)c2cc1C,0,0.68776906,1212 -181041,Cc1cccc2nc(-c3ccco3)oc(=O)c12,0,0.3257615,7852 -181069,COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c(OC)c1OC,0,0.25778693,10789 -181079,Cc1cc2nc3c(nc2cc1C)CCCC3,0,0.5587187,2647 -181084,O=C(C1CCCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.22279997,12771 -181104,CCOC(=O)c1csc(NC(=O)CN2CCN(C)CC2)n1,0,0.23241813,12176 -181110,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(F)cc1,0,0.3908239,5815 -181114,CN1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.33028087,7686 -181119,CCOc1ccccc1NC(=O)NC1Cc2ccccc2C1,0,0.3518858,6939 -181132,COc1ccc(C(CNC(=O)Cc2ccc3ccccc3c2)N(C)C)cc1,0,0.5324967,3008 -181148,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1,0,0.49934414,3516 -181150,Cc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccccc1,0,0.11327935,20520 -181159,COc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.26345417,10500 -181164,COc1ccccc1C1CCN(Cc2ccc(C)cc2)CC1,0,0.43767688,4712 -181177,Cc1c(NC(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1517044,17712 -181189,Cn1ncc(Br)c1NC(=O)c1cc(Cl)cc(Cl)c1,0,0.40745747,5387 -181191,O=C(O)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.23702444,11891 -181204,COc1ccc(NC(=O)Nc2ccc(F)cc2)cn1,0,0.25316006,11056 -181216,CCc1ccnc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.53221345,3011 -181217,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)cc1OC,0,0.111077935,20660 -181219,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NCCCc1ccccc1,1,0.11276715,20557 -181249,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1,0,0.3744991,6254 -181262,CC(C)[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1,0,0.12556608,19664 -181278,Cc1ccc(CN(C)C(=O)CCc2c[nH]c3ccccc23)o1,0,0.26193446,10573 -181290,O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(F)cc1F,0,0.21860467,13021 -181300,COc1ccccc1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.40311393,5499 -181302,CC(=O)c1ccc(OCCCC(=O)NC2CCC(C)CC2)cc1,0,0.09955125,21392 -181311,Cc1ccc2c(COC(=O)c3ccccc3Br)cc(=O)oc2c1,0,0.5162991,3240 -181312,Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O,1,0.30937257,8503 -181321,COc1ccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1,1,0.21058978,13541 -181322,Cc1ccccc1SCC(=O)NCCCn1ccnc1,0,0.1603855,17107 -181323,Cc1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1C,0,0.07833569,22415 -181326,O=C(NC1CCCc2ccccc21)c1cc(F)cc(F)c1,0,0.32300726,7952 -181328,Cc1cnc(NC(=O)CC(C)c2ccccc2)s1,1,0.30120447,8828 -181336,O=C(NCCCn1ccnc1)c1cc(Br)c(Br)s1,0,0.30724984,8592 -181341,COc1cccc(CNC(=O)C2Cc3ccccc3CN2C(C)=O)c1,0,0.16324945,16896 -181347,O=C(CN1CCOCC1)NCc1ccc(F)cc1,0,0.11991754,20091 -181366,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.26442206,10441 -181389,Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1,0,0.28310055,9582 -181413,CCC(CC)c1nnc(NC(=O)CCc2ccccc2OC)s1,0,0.10606207,21003 -181421,CSc1ccccc1C(=O)NC1CCCc2ccccc21,0,0.31826687,8139 -181424,Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.18864077,15024 -181442,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Br)c1,0,0.28667104,9424 -181458,O=S(=O)(NCCCc1ccccc1)c1ccc(F)c(F)c1,0,0.17487434,16026 -181463,Cc1nc(NCCc2ccccc2)sc1C(=O)N(C)C,0,0.266989,10319 -181466,O=C(CCC(=O)c1ccccc1)Nc1ccccc1OC(F)F,0,0.16764331,16561 -181467,C/C(=N\NC(=O)c1ccccc1C)c1cccnc1,0,0.21452665,13264 -181478,NC(=O)c1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.22098553,12890 -181513,Cc1cnc(C(=O)NCc2ccc(F)cc2)cn1,0,0.13183056,19211 -181540,CCc1nnc(NC(=O)CCc2ccccc2OC)s1,0,0.11181458,20609 -181541,COc1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1OC,0,0.59820163,2171 -181546,CCOc1ccc(C(C)=O)cc1COc1ccc(C)nc1[N+](=O)[O-],0,0.28779954,9373 -181550,CC(C(=O)N1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.5083763,3384 -181564,COc1cccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1OC,0,0.2883544,9349 -181584,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1,0,0.7113385,1009 -181588,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1,0,0.75204915,725 -181595,CSCCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CCSC)C(=O)O)ccc1-2)C(=O)O,0,0.24772592,11310 -181603,CCC(C)(C)C1CCC(NC(=O)N2CCN(c3ccccc3O)CC2)CC1,0,0.28586116,9456 -181620,CCOc1ccc(CN(C)C(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.19714047,14421 -181633,CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)c(C(=O)O)c12,0,0.19651859,14458 -181642,CCOC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.10460132,21089 -181644,Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C,0,0.12469014,19738 -181645,O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1,0,0.33366603,7559 -181656,Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1,1,0.18206057,15535 -181666,CCC(NC(=O)c1oc2ccccc2c1COC)c1ccc(OC)cc1,0,0.616116,1963 -181681,COc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c(OC)c1,0,0.44714433,4510 -181698,CC(=O)NC(CC(=O)NC1CCCc2ccccc21)c1ccccc1,0,0.1684871,16498 -181707,CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.15599474,17413 -181708,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.11843139,20198 -181727,COc1ccccc1NC(=O)NCC1CC1(Cl)Cl,0,0.23788723,11852 -181735,COCCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.23814246,11836 -181756,C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.16010414,17128 -181773,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.17045517,16357 -181799,COc1ccc(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1OC,0,0.18857686,15028 -181802,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC,0,0.8022041,449 -181805,O=C(O)c1cc2c(cc1NC(=O)c1c(F)cccc1Cl)OCCCO2,0,0.2777457,9819 -181808,COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC,0,0.35948247,6697 -181845,Cc1cccc(C(=O)OC2CCOC2=O)c1C,0,0.21200448,13443 -181869,Cc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc1,0,0.2901446,9276 -181873,CCc1sc(C(=O)NCc2ccco2)cc1C,0,0.27252343,10085 -181880,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2=O)cc1,0,0.07723178,22461 -181901,Cc1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.07199778,22683 -181905,CCN1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1,0,0.19666702,14449 -181917,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.111202195,20649 -181938,CC(C)(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.2670468,10316 -181942,CC(NC(=O)CNC(=O)c1ccco1)c1ccccc1,0,0.11069984,20683 -181944,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1cccc(C)c1,0,0.049927007,23242 -181946,COc1ccc(C(C)=O)cc1CC(=O)Nc1ccccc1-c1ccccc1,0,0.57757217,2401 -181947,CC(NC(=O)Cn1cnnn1)c1cccc(C(F)(F)F)c1,0,0.1832215,15445 -181953,Cc1nc(COc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)cs1,0,0.27938285,9746 -181954,Cc1c(C(=O)Nc2cccnc2Cl)oc2ccccc12,0,0.50181603,3479 -181966,CC(NC(=O)CN(C)Cc1ccc(Br)cc1)c1ccccc1,0,0.23966055,11754 -181976,CCc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.20920023,13642 -181988,COC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.36869586,6431 -181994,CC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1,0,0.18582864,15250 -181996,Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2,0,0.32402965,7909 -182003,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(=O)c2ccccc2o1,0,0.2618892,10577 -182019,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.19726309,14410 -182048,CC(C)(C)OC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.14917754,17913 -182052,CC(C)n1nccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.30401653,8718 -182081,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,0,0.656812,1493 -182085,O=C(Cc1ccccc1)NCC(=O)N1CCCC1,0,0.08546408,22115 -182099,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1,0,0.29074344,9254 -182105,COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.49889132,3525 -182122,Cc1c(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-],0,0.3274679,7777 -182129,O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1F,0,0.4474092,4502 -182134,CCCNC(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.046896446,23282 -182136,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2F)C1=O,0,0.24980013,11227 -182140,O=C(NCc1ccc(Cl)cc1)c1ccc2ccccc2n1,0,0.43696374,4730 -182141,O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(F)c(F)c1F,0,0.20952587,13610 -182178,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1,0,0.19449905,14610 -182183,O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccco1,0,0.7173169,963 -182210,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1,0,0.14798895,17985 -182224,N#Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.35447672,6866 -182236,COc1cc(/C=N/N2CCCCC2)cc(OC)c1O,0,0.25974706,10694 -182239,CCOC(=O)C1C(c2ccc(C(=O)O)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.06562763,22891 -182252,O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Cl)c1,0,0.25022817,11196 -182253,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,0,0.2716812,10121 -182257,CC(NC(=O)c1ccc(F)cc1Cl)C1CC2CCC1C2,0,0.2950491,9081 -182258,COc1ccccc1CNC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.14660522,18095 -182303,COc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.15354002,17581 -182321,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.5489023,2783 -182327,COc1ccc(C(=O)CNc2ccccc2Br)cc1,0,0.4708046,4055 -182335,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2F)c1C,0,0.6236343,1869 -182336,CCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1,0,0.37927943,6128 -182344,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.15677483,17355 -182347,COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.17330252,16144 -182355,O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC(O)COc2ccccc2F)CC1,0,0.23461998,12028 -182383,COc1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1F,0,0.43380955,4796 -182386,COC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.12381755,19808 -182387,COc1ccc(CCNc2nc(C)c(C(C)=O)s2)cc1OC,0,0.44433457,4561 -182419,COC(=O)c1ccc(COc2cccnc2[N+](=O)[O-])cc1,0,0.26321766,10516 -182456,Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(C)c1,0,0.2704479,10182 -182463,O=C(CCc1ccccc1O)NC1CCCc2ccccc21,0,0.27567473,9906 -182465,COc1cc(C(=O)Cc2nc3ccccc3n2C)cc(OC)c1OC,0,0.5568453,2676 -182466,CC(C)OC(=O)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,0,0.49742305,3552 -182479,CN1CCN(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.35751435,6767 -182485,CN(C)c1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.41114053,5285 -182490,O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(-c2ccccc2)cs1,1,0.7240883,901 -182499,CC1CC(C)CN(CC(O)COCc2ccccc2F)C1,0,0.2628598,10531 -182516,CN(C)S(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1,0,0.0888451,21954 -182521,Cn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.42853537,4917 -182523,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1Cl,0,0.21874624,13013 -182525,Cc1ccc(NC(=O)CNC(C)c2ccccc2)cc1,0,0.23537302,11986 -182529,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.14246762,18387 -182530,CCOC(=O)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1,0,0.69387436,1158 -182537,O=C1N(c2ccccc2)c2ccccc2C1(O)C(F)(F)F,0,0.3780889,6167 -182554,COc1ccc(C(=O)OC2CCCCC2CN(C)C)cc1,0,0.17598806,15947 -182560,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2C,0,0.40880132,5351 -182588,CCOC(=O)C1C(c2ccccc2O)NC(=O)NC1(O)C(F)(F)F,0,0.108193785,20849 -182589,O=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F,0,0.13828462,18699 -182596,CCCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,0,0.37474096,6250 -182602,N#CCC(=O)N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,0,0.8517823,238 -182612,Oc1ccccc1N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,1,0.8502503,242 -182634,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC,0,0.090267174,21873 -182648,CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br,0,0.21458831,13258 -182657,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccs1,0,0.17114715,16316 -182658,CCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.25667283,10858 -182659,CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(F)cc1,0,0.39004475,5835 -182671,CC(=O)c1cccc(S(=O)(=O)NC2CCSc3ccccc32)c1,0,0.2382391,11831 -182687,O=C(Cc1ccsc1)Nc1ccccc1F,0,0.18520649,15304 -182701,N#CN=C(c1ccccc1)c1ccccc1,0,0.34017852,7328 -182706,COCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.35804188,6746 -182726,COc1cc(O)cc2c1C(=O)OC(C)CCCC(=O)CCC/C=C\2,0,0.489136,3693 -182739,COc1cc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC,0,0.64175826,1656 -182745,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.13805242,18713 -182761,O=C(CNCC(=O)Nc1ccc(F)c(F)c1F)Nc1ccc(F)c(F)c1F,0,0.39851296,5626 -182770,COc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC,0,0.21281736,13387 -182791,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C,0,0.2395915,11757 -182811,OC(COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCCC(C(F)(F)F)C1,0,0.5272333,3069 -182819,Cc1ccc2[nH]c(O)c(N=Nc3ccccc3C)c2c1,0,0.69384676,1160 -182833,CCc1nnc(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.2373168,11873 -182848,O=C(NCCCc1ccccc1)c1cncc(Br)c1,0,0.21953179,12973 -182850,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])s2)cc1,0,0.4075504,5386 -182867,CC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,0,0.24388552,11532 -182872,COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2c1,1,0.94964945,17 -182886,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.06860545,22795 -182891,COc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3F)C2=O)cc1,0,0.10748758,20906 -182898,CCN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,0,0.3536596,6887 -182921,Cc1ccccc1C(=O)OCC(=O)N(C)c1ccccc1,0,0.1978092,14373 -182930,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC1CCSc2ccccc21,0,0.3297124,7703 -182940,O=C1CNC(=O)N1,0,0.15312885,17615 -182944,NS(=O)(=O)OCC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.2607006,10642 -182949,O=C(O)c1ccccc1OCc1nc2ccccc2s1,0,0.25162634,11136 -182965,CC(C)Cc1ccccc1OS(N)(=O)=O,0,0.2607143,10641 -182980,O=S1(=O)NC(c2ccc(O)cc2)CCO1,0,0.19032854,14918 -182982,O=S(=O)(NCc1ccccn1)C(F)(F)F,0,0.1922202,14771 -182992,N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C#N,0,0.44300425,4585 -182999,CC(=O)OCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.34396213,7198 -183019,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.041050576,23357 -183040,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC(C)C)C2=O)cc1,0,0.098322846,21457 -183045,CC(OC(=O)c1cnc2ccccc2n1)c1ccccc1Cl,0,0.3202011,8059 -183068,CC(C)CCOP(N)(=O)Oc1ccccc1,0,0.2853492,9482 -183078,O=C(O)C=C(Br)Br,0,0.4214827,5064 -183082,NS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1,0,0.25827715,10756 -183108,C[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1,0,0.37647873,6204 -183126,COC(=O)C(NC(=O)CCC(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1,0,0.18317379,15450 -183136,COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O,1,0.9154353,66 -183137,CC(C(=O)NC(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.18185446,15553 -183139,CC(C(=O)Nc1ccc(C#N)cc1)N(C)Cc1cccs1,0,0.1699701,16391 -183143,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)N(C)CCOc1ccc(Cl)cc1,1,0.29172224,9218 -183149,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.18334082,15437 -183151,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1S(=O)(=O)N(C)C,0,0.04786652,23271 -183158,COc1ccc(OC)c(CC(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.46707317,4112 -183162,CCc1ncc(C)[nH]1,0,0.1957809,14512 -183171,COc1ccccc1CNc1nc(C)c(C(=O)N(C)C)s1,0,0.33024862,7688 -183177,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1[N+](=O)[O-],0,0.21548446,13209 -183180,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.16104019,17072 -183184,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1,0,0.15525484,17469 -183192,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O,0,0.11133317,20636 -183208,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.10262204,21199 -183209,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccccc2F)c1,0,0.08824324,21979 -183218,COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1OC,0,0.15903628,17196 -183225,O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1,0,0.35996836,6688 -183257,COC(=O)c1cc(CNC(=O)CCCSc2ccccc2)ccc1OC,0,0.17859337,15773 -183260,Cc1ccc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.24386603,11535 -183275,CC1(C)C2CCC1(CS(=O)(=O)NC(CC(=O)O)c1cccc(Br)c1)C(=O)C2,0,0.22647235,12541 -183342,CN(C)C(CNC(=O)CNC(=O)Cc1cccc2ccccc12)c1ccccc1,0,0.18156156,15583 -183353,CCCOc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.42171153,5057 -183359,CC(C)Cn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1,0,0.17845348,15780 -183379,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.45654523,4302 -183386,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc(OC)c1OC,0,0.19839087,14350 -183395,O=C(C[n+]1cccc(O)c1)NCc1ccc(Cl)cc1,0,0.17272776,16183 -183403,CN(C)C1(CNC(=O)Nc2ccc(Cl)c(Cl)c2)CCCCC1,0,0.37989488,6113 -183408,NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.11602613,20350 -183420,Cc1csc(NC(=O)c2ccc3ccccc3n2)n1,0,0.43005994,4884 -183445,O=C(Nc1nc2ccccc2[nH]1)c1cc(F)cc(F)c1,0,0.59019995,2259 -183455,O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1,0,0.3802241,6102 -183476,CC(=O)Nc1ccc(C(=O)OCCc2ccccc2)cc1,0,0.20289549,14044 -183477,COc1ccc(C(=O)NC2=NCCS2)cc1,0,0.14423962,18263 -183485,COc1cc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)cc(OC)c1OC,0,0.7787488,570 -183488,CN(C)S(=O)(=O)c1cccc(C(=O)NCC(C)(C)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.1282209,19488 -183502,CCCCOc1ccc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.18766664,15094 -183507,Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1,0,0.6315805,1784 -183520,CCc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1,0,0.24067438,11713 -183547,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2ccc(F)cc2F)cc1,0,0.25619173,10885 -183551,O=C([O-])C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,0,0.33706933,7432 -183558,CCOc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OCC,0,0.12642957,19610 -183562,COc1ccc(C(=O)NCCCSc2ccccc2)cc1F,0,0.19812624,14363 -183573,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)C1CCCCC1,0,0.115953654,20356 -183574,COc1cc(OC)cc(C(=O)NCC(=O)NC(C)c2ccccc2)c1,0,0.1353954,18925 -183583,CC(C)CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.22399688,12712 -183589,COc1ccc(CCC(=O)Nc2ncc(C)s2)cc1OC,0,0.31467736,8278 -183593,O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2O1,0,0.37526897,6233 -183634,CC(=O)Nc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.14100905,18490 -183659,Cc1cccc(C)c1NC(=O)CNC(=O)c1cncc(Br)c1,0,0.11534797,20399 -183660,Cc1c(C)n(-c2ccc(Cl)cc2)c2ncnc(N)c12,0,0.6403355,1678 -183677,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O,0,0.18635203,15213 -183687,CCc1sc(C(=O)Nc2ncccc2C)cc1C,0,0.38163656,6054 -183708,CN(CC(=O)N1CCCC1)S(=O)(=O)c1cccc(Cl)c1,0,0.058238614,23077 -183721,COc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(CC#N)cc3)CC2)cc1OC,0,0.19400758,14639 -183728,CC(C)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.16669421,16627 -183737,Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1F,0,0.1505861,17788 -183748,CC(NC(=O)c1ccc2ccccc2n1)c1ccc(Br)cc1,1,0.53364927,2990 -183758,Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)c1,0,0.09253247,21754 -183764,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.13366245,19072 -183790,CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.3143609,8288 -183798,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2Cl)cc1,0,0.5462837,2823 -183806,COc1cccc(C(=O)N(C)C(C)c2nc3ccccc3s2)c1,0,0.3984008,5629 -183826,CCCOc1ccc(/C=N/NC(=O)C2CC2)c(OCCC)c1,0,0.34014744,7329 -183844,COc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1,0,0.326024,7845 -183861,O=C1Cc2ccccc2C(=O)N1c1cccc(Cl)c1,0,0.27940017,9744 -183863,COCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.27349782,10026 -183870,NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,0,0.31353155,8317 -183895,COc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.3093707,8504 -183900,O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1,0,0.39907426,5610 -183921,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1cccc2ccccc12,0,0.23956916,11759 -183924,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)c1,0,0.25820643,10764 -183944,Cc1ccnc(NC(=O)c2cnc(Cl)c(Cl)c2)c1,0,0.38203126,6043 -183957,CCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1OCC,0,0.13220519,19178 -183966,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1,0,0.14062853,18512 -183981,CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.11954203,20120 -183985,CCCOc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1,1,0.35953134,6696 -183987,O=C(CNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.1515202,17723 -183988,COc1ccc(CCNC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.18963343,14967 -184005,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2OC)C(C)C)cc1,0,0.14308032,18346 -184013,COc1ccccc1C(=O)CSc1nccn1C,0,0.17418733,16076 -184016,O=C(OCC(=O)N1CCCC1)c1ccccc1O,0,0.10195481,21242 -184019,CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1,0,0.6666352,1396 -184026,CSc1ncccc1C(=O)OCc1c(F)cccc1Cl,0,0.26981065,10214 -184038,CCn1c(-c2ccccn2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.26673076,10334 -184039,NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCc2ccccc21,0,0.3020235,8797 -184050,O=C(Cc1cccc2ccccc12)Nc1c(F)cccc1F,0,0.2448386,11479 -184113,COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.13228479,19173 -184133,NC(=O)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0,0.12590379,19642 -184145,COc1cc(CCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1OC,0,0.22603789,12564 -184171,CN(C)S(=O)(=O)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.15471059,17507 -184189,CN(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccco1,0,0.30889085,8519 -184200,O=C(CCc1ccccc1)NC1CCCc2ccccc21,0,0.247481,11329 -184212,CC1CCCC(C)N1NC(=O)Cc1ccccc1,0,0.15097344,17761 -184213,COc1cc(CC(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6694976,1358 -184222,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccccc1,0,0.11280197,20554 -184242,COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11424593,20472 -184269,CCn1cnc2c1c(=O)n(CC(=O)OC)c(=O)n2Cc1ccccc1,0,0.1401547,18554 -184271,CCCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O,0,0.13495652,18971 -184274,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Br)c1,0,0.19156682,14823 -184300,CCOc1ccc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2c1,1,0.5633332,2577 -184301,Cc1ccccc1SCC(=O)NCCSCc1ccccc1C#N,0,0.21857181,13025 -184314,C/C=C/c1ccc(OCC(=O)Nc2ccncc2)c(OC)c1,0,0.36471003,6559 -184328,CC(C)C(C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.10680763,20958 -184352,Cc1ccc(CNC(=O)CSc2ncn[nH]2)cc1,0,0.14427647,18260 -184362,CCn1cnc2c1c(=O)n(CC(=O)NCC(C)C)c(=O)n2Cc1ccccc1,0,0.097074926,21514 -184368,Cc1cc(C)n2nc(SCc3ccc(F)cc3Cl)nc2n1,0,0.26937407,10234 -184387,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.20796601,13735 -184394,CCOc1c(Br)cc(C(=O)NCCCn2ccnc2)cc1OC,0,0.20044103,14193 -184402,COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1OC,0,0.11120618,20646 -184408,Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1,0,0.5205341,3163 -184443,O=S(=O)(Nc1cccnc1Cl)c1ccc(F)cc1,0,0.33046657,7682 -184448,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14344454,18318 -184468,COC(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)cc([N+](=O)[O-])c1,0,0.20862138,13683 -184494,Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.09351825,21706 -184498,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccccc1F,0,0.35065836,6976 -184507,O=C(Nc1nc2c(F)cccc2s1)C1CC1,0,0.34136358,7290 -184512,CCOC(=O)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.14470905,18232 -184514,CCN(CC)C(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.21411566,13296 -184518,CC(C)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1,0,0.623222,1876 -184519,Cc1nc(SCCC(=O)O)c2cc(-c3ccccc3)sc2n1,0,0.7194369,946 -184521,CCC1(c2ccc(F)cc2)NC(=O)NC1=O,0,0.19949186,14268 -184526,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1,0,0.12858178,19463 -184545,CCCn1c(=O)c2ccccc2n2c(SC(C)C(N)=O)nnc12,0,0.121979214,19950 -184549,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(C(=O)O)cc1,0,0.26562592,10385 -184557,COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2,0,0.86025447,201 -184559,COc1ccccc1C(=O)OCC(=O)NC1CCCC1,0,0.10235629,21212 -184592,COc1ccc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2c1,0,0.17189279,16247 -184613,O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)C1CC1,0,0.48732048,3731 -184639,CCCCNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O,0,0.075614646,22532 -184645,CN(C)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.77735394,576 -184649,Cn1c(/C(C#N)=C(\O)c2cc(Cl)sc2Cl)nc2ccccc21,0,0.75752133,691 -184656,CC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,0,0.5793755,2378 -184663,CC(C)(C)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1,0,0.30778757,8565 -184714,O=C(Nc1cccc2ccccc12)c1ccc(F)cc1,0,0.32689416,7798 -184718,[O-]/[N+](=C/c1ccco1)c1ccccc1,0,0.39227808,5772 -184745,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1,0,0.19474225,14590 -184749,CCc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2)o1,0,0.18229385,15522 -184807,Cn1c(/C(C#N)=C(\O)c2ccc(Br)s2)nc2ccccc21,0,0.5583222,2655 -184808,Cn1c(/C(C#N)=C(\O)c2ccc(Cl)s2)nc2ccccc21,0,0.6092287,2035 -184836,CCCC(=O)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1,0,0.22127844,12873 -184842,CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.17206211,16235 -184846,CNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O,0,0.15416896,17539 -184852,CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.104828216,21078 -184891,O=c1cc(CN2CCNCC2)nc2sccn12,0,0.13767849,18739 -184900,Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,1,0.87618387,148 -184908,COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccccc1,0,0.3941564,5729 -184909,COc1ccccc1CN(C)CC(=O)Nc1cccc2ccccc12,0,0.4134974,5235 -184916,CCCC1(c2ccccc2)NC(=O)NC1=O,0,0.19386041,14652 -184928,N#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F,0,0.28432718,9531 -184936,CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)C(c3cccs3)C2)cc1,0,0.23020186,12328 -184942,NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2F)c(NC(=O)c2ccc(F)cc2F)c1,0,0.6435954,1634 -184948,CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1,0,0.23202115,12204 -184954,CC(Nc1ncnc2sccc12)c1ccccc1,0,0.34853265,7049 -184967,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1,0,0.36227217,6626 -184969,COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC,0,0.19781245,14372 -185020,CC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.219808,12957 -185023,CC1CCCC(C)N1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.30237234,8778 -185024,COc1cccc(OC)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.22407658,12710 -185042,COc1ccc(CNC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1,0,0.09573535,21579 -185044,C/C=C/c1ccc(OCC(O)CNCC(c2ccc(OC)cc2)N(C)C)c(OC)c1,0,0.71937335,947 -185048,CS(=O)(=O)Cc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.23979475,11747 -185053,O=C1CN(C(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.36101946,6656 -185071,CCN(CC)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.11159757,20621 -185077,Cc1ccc(-c2nnc(SCC(N)=O)nc2-c2ccc(C)cc2)cc1,0,0.46242216,4195 -185108,Cc1ccc(CNS(=O)(=O)c2ccc(C)s2)cc1,0,0.27734458,9838 -185122,CC(=O)c1sc(NC(C)c2ccccc2)nc1C,0,0.3706941,6369 -185130,COc1ccccc1C(C)NCC(=O)NCc1ccc(C)cc1,0,0.20390539,13976 -185185,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12,0,0.09226696,21767 -185205,CC(=O)Nc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.1827154,15487 -185238,Cc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.47073448,4058 -185239,CCOC(=O)n1cc(C(=O)c2ccccc2O)cn1,0,0.2217446,12848 -185245,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1Cl,0,0.14356206,18311 -185288,COc1ccc(Cc2nc3ccccc3[nH]c2=O)cc1,0,0.5180421,3205 -185293,COc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.18101364,15618 -185297,O=C(OCC(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.30139515,8822 -185303,O=C(C(Cl)c1ccccc1)N1CCOCC1,0,0.09997539,21366 -185313,O=C(CCNC(=O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,0,0.10569318,21020 -185324,Cc1cc(=O)oc2cc(NC(=O)CCOc3ccccc3)ccc12,0,0.35613802,6808 -185341,CC(=O)Nc1nc2cc3c(cc2s1)OCCO3,0,0.36184296,6640 -185360,Cc1cc(OC(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.37475836,6249 -185379,O=C(NCc1ccccc1Cl)c1ccc2ccccc2n1,0,0.32421765,7903 -185398,Cc1ccc2[nH]c(C)c(CCNCc3cccnc3)c2c1,0,0.5168329,3229 -185400,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2)OCC,0,0.12645112,19608 -185419,CCOC(=O)c1c(NC(=O)CC)sc2c1CCN(Cc1ccccc1)C2,0,0.5870369,2291 -185436,CCN(CCO)c1nc(N2CCCCC2)c2cnn(C)c2n1,0,0.34582907,7144 -185438,CC(C)Oc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.5413096,2890 -185456,COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1,0,0.6307192,1791 -185527,COCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.14749448,18031 -185547,O=C(O)c1ccccc1CSc1nnnn1-c1ccccc1,0,0.16452211,16797 -185550,CN(Cc1cccnc1)C(=O)CNC(=O)COc1ccccc1,0,0.068982966,22786 -185561,CC(NC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)c(F)c1,0,0.23298354,12134 -185576,CC(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.13420796,19030 -185583,COC(=O)C1CN(S(=O)(=O)c2cc(OC)ccc2OC)CCS1,0,0.14618827,18121 -185596,COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.5271005,3071 -185621,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.27895942,9768 -185626,Cc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1C,0,0.13639718,18853 -185631,Cc1[nH]c2ccccc2c1CCNCc1ccco1,0,0.459159,4256 -185633,Cc1nc(C)c(-c2ccc(SCc3ccc(Cl)cc3)nn2)s1,0,0.43812758,4701 -185646,C[n+]1cn(Cc2ccc(C#N)cc2)c2ccccc21,0,0.432651,4822 -185655,N#CCCNS(=O)(=O)c1ccc(C(=O)OCC2CCCCC2)cc1,0,0.22526008,12615 -185660,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1,0,0.14847235,17953 -185667,CCCCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.41443706,5218 -185669,COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOc1ccc(F)cc1,0,0.3239817,7910 -185699,CCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.04623827,23296 -185740,CCc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.15023142,17825 -185751,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(OCC2CCCO2)cc1,0,0.16600874,16686 -185754,COc1ccnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.34717548,7097 -185756,C/C(N)=C(/C#N)C(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.14043272,18530 -185758,C=CCn1c(CSc2ccc(C)cc2)n[nH]c1=S,0,0.16185369,17005 -185761,Cc1ccc2sc(NC(=O)C3CC3)nc2c1C,0,0.42227477,5045 -185769,COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1,0,0.4089189,5349 -185808,COCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.069924936,22748 -185820,CC(C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1,0,0.14797671,17987 -185844,CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.098743305,21435 -185873,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.08445947,22164 -185878,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccccc3)c2)nn1,0,0.17871672,15758 -185887,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.18898305,15006 -185897,CN(C)C(CNC(=O)CCc1nc2ccccc2s1)c1ccccc1,0,0.27719894,9846 -185909,COCCCNC(=O)C(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.200063,14223 -185940,CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1,0,0.21029794,13564 -185941,CN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.1580709,17258 -185944,NC(=O)c1cc(S(=O)(=O)NCc2ccc(F)cc2)cs1,0,0.18526445,15296 -185946,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1,0,0.46474504,4156 -185947,O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Cl)c1,0,0.2393319,11775 -185964,CCCS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.23782033,11858 -186004,COc1ccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)cc1,0,0.40321285,5495 -186015,Cn1ccnc1C(=O)c1ccc(N)cc1,0,0.21635596,13162 -186019,Cc1ccc(NC(=S)c2ccc3ccccc3n2)c(C)c1,0,0.61837584,1936 -186045,COC(=O)C1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1,0,0.13061109,19310 -186069,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.1273714,19546 -186071,Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.2348945,12009 -186072,C=C(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.26513746,10405 -186082,CCCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.13967294,18599 -186083,CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.20999251,13583 -186087,C=C(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.26755503,10294 -186092,CCOc1cc2sc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)nc2cc1Br,0,0.21689454,13126 -186117,CC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,0,0.31711155,8184 -186127,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.09787289,21478 -186136,COC(=O)c1c(NC(=O)C(C)C)sc2c1CCN(Cc1ccccc1)C2,0,0.53253037,3007 -186158,O=C(Cc1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.39441785,5723 -186182,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.35047793,6990 -186192,CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.06373835,22953 -186230,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1sccc1C,0,0.19060008,14894 -186237,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.120929286,20014 -186248,CC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.14738017,18043 -186249,COc1cc2c(cc1OC)C(c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)c1ccco1)CC2,0,0.53617954,2960 -186250,O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1ccco1,0,0.1392667,18627 -186251,CC1CCCCC1NC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,0,0.23097123,12269 -186263,CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.1534731,17588 -186280,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.1298291,19377 -186282,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.13905106,18642 -186289,O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.13229728,19172 -186298,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCc1ccccc1,0,0.13010967,19345 -186332,CC(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.10690536,20945 -186334,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.25489342,10948 -186336,Cc1cc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.27795267,9810 -186347,CCCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.10217559,21228 -186360,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.112332426,20579 -186362,O=C(NCc1ccccc1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1,0,0.10289821,21184 -186372,Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,0,0.06983181,22752 -186377,CCCc1nnc(SCC(=O)NC2CCCCC2)n1CCOC,0,0.08339119,22207 -186387,COc1ccc(NC(=O)N2CCCC(C(=O)Nc3cccc(C)c3C)C2)cc1,0,0.23254307,12164 -186407,COc1cccc(NC(=O)N2CCCC2C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.12061139,20036 -186417,CC1CCC(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)CC1,0,0.23498118,12002 -186441,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.22122225,12876 -186451,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1OC,0,0.17589423,15954 -186452,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1,0,0.19222294,14770 -186465,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc(C(C)=O)cc2)cc1,0,0.13457261,19003 -186471,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.1827951,15480 -186481,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.124026105,19787 -186482,CN(C)CCCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.10421239,21112 -186484,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(C)=O)c2)cc1OC,0,0.1252482,19700 -186489,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.14439978,18255 -186505,CC(C)C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13971205,18596 -186506,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.07750279,22451 -186509,Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCC1CCCO1,0,0.16431056,16808 -186531,CCC(C)(C)NC(=O)CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.09061162,21854 -186533,CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.39615518,5683 -186536,CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=O,0,0.64749134,1588 -186537,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccncc1,0,0.12614344,19624 -186553,Cc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.13103645,19272 -186575,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)cc1F,0,0.13845015,18681 -186579,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.15343787,17593 -186590,CSc1nsc(SCC(=O)Nc2ccccc2)n1,0,0.17200421,16240 -186594,Cc1c(Br)c(O)c(Br)c(O)c1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.60773045,2051 -186595,Cc1ccc2nc(SCC(=O)NC3CCCC3)[nH]c2c1,0,0.1790062,15741 -186597,CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.08137619,22280 -186601,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.21254908,13401 -186608,Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.4744642,3982 -186610,COc1ccc(CN2CCN(Cc3ccccc3OC)CC2)cc1,0,0.49822426,3536 -186613,CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.19290741,14724 -186614,COc1cccc2c1O/C(=N\O)C(C(=O)Nc1cccc(C)c1C)C2,0,0.6014464,2134 -186635,N#CCCc1cccc(CCC#N)c1,0,0.27289483,10060 -186641,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,0,0.26744676,10297 -186661,COc1ccc(NC(=O)c2cc3c(COC(C)=O)cnc(C)c3oc2=Nc2cccc(C(=O)O)c2)c(OC)c1,0,0.33591613,7477 -186664,Cc1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.21700415,13118 -186670,COc1ccc(Nc2nccc(-c3ccc(C#N)cc3)n2)cc1,0,0.6000849,2154 -186683,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)N1C(=O)N1CCOCC1,0,0.06388222,22949 -186698,NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1,0,0.4355552,4757 -186704,COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)c1,0,0.11629872,20329 -186710,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccccn2)cc1C,0,0.12961595,19396 -186719,O=C(O)Cc1ccc2oc(-c3ccccn3)nc2c1,0,0.16056508,17097 -186725,O=C(O)c1ccc(N/N=C/c2ccncc2)cc1,0,0.21259752,13399 -186739,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1Cl,0,0.09430451,21661 -186772,Nn1cnnc1N/N=C/c1ccc(Cl)cc1Cl,0,0.3430945,7234 -186793,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1,0,0.06263063,22976 -186794,CSc1nnc(C2CCCN(CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C,0,0.0656603,22890 -186795,Cc1ccc(-c2c(C(=O)O)c3ccccc3[nH]c2=O)cc1,0,0.37689996,6196 -186828,COc1ccc(-c2cnn3cc(-c4cccc(Cl)c4)cnc23)cc1,0,0.80487996,435 -186840,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,0,0.22650282,12540 -186857,COCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O,0,0.10824462,20844 -186875,COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(OC)c(OC)c4)ccc3c2=O)c(OC)c1,0,0.25887775,10731 -186889,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O,0,0.31071332,8446 -186902,O=C1CNC(=O)/C(=C\c2ccccc2)N1,0,0.36768344,6466 -186909,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccc(F)cc1,0,0.17269392,16185 -186911,Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.09447446,21653 -186913,CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O,1,0.2625077,10548 -186920,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCC1CCCO1,0,0.12382466,19805 -186945,O=C(COc1ccccc1Cl)NCCCNC(=O)c1cccnc1,0,0.10698586,20941 -186949,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1)c1ccccc1,0,0.09688282,21527 -186950,CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.05263388,23186 -186955,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1cccnc1,0,0.14017695,18550 -186956,CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.3159055,8234 -186957,CCOc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccco2)cc1,0,0.21880794,13010 -186963,CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1,0,0.09810016,21468 -186968,Cc1ccc(S(=O)(=O)N2CC(C)N(S(C)(=O)=O)C2)cc1,0,0.24617587,11409 -186984,O=c1[nH]c(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1,0,0.45926362,4253 -186987,Cc1cc2nc3s/c(=C/c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2cc1C,0,0.7568211,698 -186998,Cc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.12964876,19392 -187013,O=C(COC(=O)c1cccs1)Nc1ccccc1Cl,0,0.15811479,17254 -187019,O=C(NCCCCNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.36699793,6485 -187020,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O,0,0.9096791,76 -187026,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1,0,0.3699911,6392 -187032,NC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.11864581,20186 -187063,O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCOCC2)CC1,0,0.06558695,22893 -187064,COC(=O)CCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.32326832,7942 -187066,COc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)cc1OC,0,0.2109137,13517 -187069,CNC(=S)NNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.27563784,9909 -187070,O=C(O)c1ccccc1-c1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.17253493,16203 -187071,O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.105552465,21028 -187078,O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.083221026,22214 -187116,CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.23114488,12255 -187117,COc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)cc1,0,0.50761706,3393 -187133,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(Br)cc1,0,0.3152018,8256 -187152,COc1cc(Nc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC,1,0.7749828,587 -187164,O=C(O)CCNc1ccc(NCCC(=O)O)c2c1C(=O)c1ccccc1C2=O,0,0.33945864,7357 -187167,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(C)=O)cc2)C3=O)c1,0,0.4064289,5413 -187194,O=C(O)c1cccc(Nc2ccncc2[N+](=O)[O-])c1,0,0.1442883,18259 -187204,Cc1ccc(C)c(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.30968407,8487 -187233,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.5952794,2205 -187234,O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21,0,0.6676497,1383 -187244,COc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)c1,0,0.6108616,2020 -187270,COc1cc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc(OC)c1,0,0.4455988,4536 -187277,Cc1ccc2c(c1)c1n[nH]c(=S)nc1n2CCc1ccccc1,0,0.7271265,884 -187306,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1Cl,0,0.26035905,10660 -187309,COc1ccc(C)cc1Nc1c2c(nc3ccccc13)CCC2,1,0.7599448,677 -187330,COc1ccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.3717388,6336 -187333,CC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.16103365,17073 -187339,Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NN,0,0.19648843,14461 -187344,COc1ccc(-c2cc(-c3ccc(C)cc3)n[nH]2)c(O)c1,0,0.776579,580 -187370,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.15654905,17371 -187381,COCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,0,0.88359433,131 -187399,O=[N+]([O-])c1ccc(-c2nnc3cccc(Cl)n23)cc1,0,0.39025775,5831 -187412,CCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.36251947,6618 -187429,O=c1c(NCCc2ccc(Cl)cc2)c(-c2ccccc2)c1=O,0,0.67077744,1348 -187432,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(O)cc1,0,0.3328778,7592 -187438,CCCCN(C)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.20172644,14123 -187443,COCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.30960962,8493 -187444,CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.3625944,6613 -187447,O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1O,0,0.3546096,6859 -187453,COc1ccc([N+](=O)[O-])cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.17462605,16041 -187459,NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2C(=O)O)c1,0,0.057933323,23084 -187465,COc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1OC,0,0.11645758,20321 -187472,COc1ccccc1COc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C,0,0.41209972,5264 -187484,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O,0,0.697123,1130 -187496,NS(=O)(=O)c1ccc(CCNC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.29003373,9278 -187517,O=C(CNCCc1ccc(F)cc1)Nc1cc(F)ccc1F,0,0.28317973,9578 -187525,CCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.71469927,987 -187537,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1OC,0,0.21359414,13335 -187551,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.11500581,20419 -187559,CN1CCCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1,0,0.07857985,22404 -187563,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(OC(F)F)cc1OC(F)F)CC3,0,0.47815916,3916 -187564,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.07837787,22414 -187586,Cc1c(Cl)cccc1NC(=O)NCc1ccc(C)n1C,0,0.17050663,16354 -187587,NC(=O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.25463822,10962 -187594,O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1,1,0.9639079,4 -187602,O=C(Nc1ccc(Br)cc1)c1cnc[nH]1,0,0.20203733,14099 -187606,Cc1c(CCO)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.5742262,2447 -187654,CC(NCCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1,0,0.15567656,17432 -187657,COc1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.67525667,1315 -187665,CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C)C2,0,0.4933257,3616 -187682,COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1,0,0.44911176,4463 -187683,CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.3340836,7542 -187692,O=C(Nc1ccc(F)cc1)Nn1cnnc1,0,0.16798358,16537 -187695,COc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1,0,0.39604688,5686 -187726,COc1cc(CC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC,0,0.23606403,11948 -187752,COc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1,0,0.61235094,1997 -187780,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(C(F)(F)F)c1,0,0.3132695,8334 -187782,O=C1NC(=O)c2cc(NC(=O)c3cccc4ccccc34)ccc21,0,0.53803885,2935 -187788,CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.5430613,2863 -187792,O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1,1,0.8967093,101 -187797,COc1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c(OC)c1,0,0.48174012,3845 -187801,CC(C)c1ccccc1NC(=O)c1ccc2ncsc2c1,0,0.49553654,3579 -187806,O=C(O)c1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12,0,0.07928003,22374 -187809,COc1ccc(NCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1,0,0.48711288,3735 -187812,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CO2,0,0.16702965,16609 -187828,O=c1[nH]c(NCCO)nnc1Cc1ccccc1,0,0.19701058,14428 -187842,CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,0,0.42727017,4948 -187911,Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(F)c3)[nH]c(=O)c12,1,0.829745,329 -187945,CCOc1ccc(CN(CC)C(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)cc1OC,0,0.22893822,12401 -187947,CCOc1cc(C2NC(=O)NC2=O)ccc1O,0,0.21496981,13240 -187977,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)NC(=O)c1ccco1,0,0.157452,17306 -187985,COc1cccc(CN(C)Cc2cc(=O)oc3cc(O)c(Cl)cc23)c1,1,0.729153,871 -187989,COc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.18622814,15221 -188013,O=C(NCC1CCCCC1)c1ccc(Cl)nc1,0,0.23100281,12263 -188018,CC1(c2ccc(OCC(N)=O)cc2)NC(=O)NC1=O,0,0.1532933,17603 -188023,COC(=O)c1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.36426255,6573 -188031,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.31787392,8159 -188035,Cc1ccccc1C(OCC(O)CN1CCN(CCO)CC1)c1ccccc1,0,0.32899833,7722 -188040,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.09804248,21472 -188077,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCSc1ccccc1,0,0.1486013,17947 -188097,COc1cc(C2NC(=S)NC3=C2C(=O)CCC3)ccc1O,0,0.38138163,6061 -188111,COc1ccc(CCNC(=O)c2cnc3ccccc3n2)cc1,0,0.28741038,9391 -188139,COc1ccc(C2NN=C(c3c[nH]c4ccccc34)C2O)cc1,0,0.69093245,1193 -188150,COC(=O)c1cc(-c2ccccc2)nc2nc(SC)[nH]c(=O)c12,0,0.44166762,4619 -188152,O=C(NCc1cccc(CNC(=O)Nc2cccc(O)c2)c1)Nc1cccc(O)c1,0,0.60146767,2132 -188179,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc2cc(OC)ccc2c1,0,0.39246348,5768 -188183,COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.14170314,18442 -188188,COc1ccc(CNC(=O)CNC(C)c2ccc(F)cc2)cc1,0,0.21958488,12972 -188194,CC(=O)c1cccc(OCC(O)CNCC2COc3ccccc3O2)c1,0,0.31525135,8254 -188203,O=C(O)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,0,0.33782455,7415 -188215,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.13206908,19196 -188217,COc1cc(C(C)=O)ccc1OCC(O)CNCC(O)c1ccccc1,0,0.3059782,8640 -188218,CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.15137881,17736 -188232,Cc1ccc(NC(=O)CNCc2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.24701047,11355 -188258,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC,0,0.07699311,22471 -188264,O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)c2c(c1)OCO2,0,0.5000098,3508 -188274,CC(C)c1cccc(C(C)C)c1NC(=O)CNCC(O)c1ccccc1,0,0.18122353,15602 -188279,NS(=O)(=O)c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.7192581,949 -188298,O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl,0,0.14301768,18348 -188307,CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccccc1,0,0.27480072,9961 -188318,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1C,0,0.65799737,1482 -188322,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)NC(C)c1cccs1,0,0.12387364,19804 -188323,NC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.30559504,8653 -188338,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)CCOc1ccccc1,0,0.19926764,14290 -188350,O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1,0,0.50025046,3503 -188357,NC(=O)c1ccc[n+](CC(=O)NCc2ccc(Cl)cc2)c1,0,0.106828764,20957 -188367,O=C(CCn1ccnc1)Nc1cc(Cl)ccc1O,0,0.21758041,13087 -188368,CC(C)N(CC(N)=O)c1ncnc2sc(-c3ccccc3)cc12,0,0.4176068,5148 -188372,COc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1S(N)(=O)=O,0,0.4074132,5390 -188376,CCCCCNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O,0,0.076960936,22474 -188381,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(F)c(F)c1,0,0.15165888,17713 -188388,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.26042554,10654 -188407,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,0,0.14844917,17956 -188425,CC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.17193043,16244 -188434,COCCNC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.06768937,22820 -188442,N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)sc2c(O)cc(=O)[nH]c12,0,0.6449988,1615 -188444,Cc1cc(C)cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.600249,2150 -188447,Cc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)cc1,0,0.37762517,6183 -188451,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)s2)cc1,0,0.15978265,17151 -188522,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)C2)c1,0,0.23712945,11880 -188524,COc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1OC,0,0.33018947,7691 -188525,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.33679223,7442 -188538,O=C1CN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc2N1,0,0.26994762,10204 -188539,COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.23550841,11978 -188543,Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccn1,0,0.12893046,19447 -188550,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.23942666,11769 -188564,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NC1CCCCC1,0,0.105836034,21014 -188565,Cc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)no1,0,0.78348047,547 -188571,COc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0,0.23047027,12307 -188573,Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.15461552,17513 -188575,CC(C)NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21,0,0.0694241,22769 -188625,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0,0.20250118,14071 -188651,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1,0,0.4062203,5417 -188653,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.28462246,9516 -188667,CN1CCN(c2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1,0,0.14129975,18467 -188692,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.28144044,9654 -188717,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2cccnc2)N[C@H]1c1ccccc1,0,0.51390356,3289 -188719,CCN1C(=NCCOC)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.2880545,9362 -188724,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2ccc(OC)cc2)N[C@H]1c1cccc(F)c1,0,0.71570444,977 -188728,COCCN1C(=NCCCOC(C)C)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.25198826,11118 -188756,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.2913808,9229 -188759,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CCO)CC(=O)N23)o1,0,0.13647385,18846 -188772,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.1184731,20196 -188808,Cc1ccc(CN2[C@@H](CC3CCCCC3)COCCS2(=O)=O)cc1,0,0.17198594,16241 -188818,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2Br)=NO1,0,0.64649796,1600 -188834,CCCCCc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)cc1,0,0.5934513,2220 -188840,COc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1,0,0.4906506,3669 -188841,COc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1,0,0.48412946,3796 -188861,COc1ccc(CNC(=O)C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.25669643,10856 -188875,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(Cl)c1)O3,0,0.20497623,13914 -188883,O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccccc1)c1ccccc1,0,0.2655903,10388 -188934,Cc1cccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1,0,0.19323863,14701 -188938,CCc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1ccccc1C,0,0.18437766,15356 -188957,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.1637027,16852 -188967,Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1,0,0.70302236,1076 -188969,Cc1ccc(S(=O)(=O)N2CC(=NN=C(N)N)C2)cc1,0,0.23866989,11804 -188975,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.2034966,14005 -188979,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c(C)c1,0,0.29381633,9142 -188980,CSc1cccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1,0,0.46112663,4219 -188988,COC(CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)OC,0,0.054788888,23135 -188989,O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccncc1,0,0.59813637,2172 -189018,CCC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.06406318,22943 -189044,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1NS(C)(=O)=O,0,0.16434734,16804 -189074,CCN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.052595127,23187 -189085,CCC1CCCCN1CCCNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.10622438,20991 -189098,CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.17130864,16300 -189103,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.11117452,20653 -189114,COc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1OC,0,0.15560555,17440 -189124,CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.1940824,14634 -189145,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CC(C)CC(C)C3)cc2)cc1,0,0.18782339,15079 -189162,Cc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21081066,13523 -189175,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(N(CC)CC)cc4C)c3C2=O)CC1,0,0.2692153,10238 -189183,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccc(Cl)cc1,0,0.25067732,11180 -189185,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.18647799,15201 -189189,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1,0,0.21744475,13096 -189204,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.1438668,18293 -189216,O=C(NC1CCC(=O)N(CCSc2ccccc2)CC1)OCc1ccccc1,0,0.16761482,16564 -189242,O=C(CNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)OCc1ccccc1,0,0.35564804,6827 -189244,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.31014553,8471 -189248,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.1965388,14457 -189251,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)CC1,0,0.059062034,23058 -189257,CCN(CC)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1,0,0.16101283,17075 -189274,CCOC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16314922,16910 -189277,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.101918474,21245 -189280,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C,0,0.07032229,22732 -189293,COc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3819185,6047 -189294,COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.49879003,3527 -189300,CCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.13897789,18649 -189301,Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.21333878,13351 -189303,CC(C)CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)CC(C)C,0,0.12459162,19741 -189307,COc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.44092643,4635 -189310,CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1,0,0.42125723,5070 -189327,COc1ccc(-c2noc3c2-c2nc(C4CCCCC4)sc2CC3)cc1,0,0.77265674,598 -189339,CN(Cc1ccccc1)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.2459473,11422 -189349,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.16011584,17127 -189369,CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.1765848,15906 -189381,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.09889536,21422 -189393,COc1ccc(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.26323277,10514 -189398,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(C)cc3)c(C)o2)cc1OC,0,0.22984704,12354 -189408,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccccc2)c1,0,0.21584769,13194 -189417,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.28392354,9546 -189418,O=C(O)c1cc2cccc(S(=O)(=O)N3CCCCC3)c2cc1O,0,0.13024549,19334 -189421,Cc1cc(C)c(C(=O)NNC(=O)c2cccnc2)c(C)c1,0,0.20454668,13942 -189422,CC(C)(C)c1cc(S(=O)(=O)CCc2ccncc2)cc(C(C)(C)C)c1F,0,0.5468955,2810 -189455,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC(C)C3)c(C)o2)cc1OC,0,0.081786156,22264 -189469,Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)o1,0,0.7792055,567 -189481,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.32516268,7866 -189494,O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1cccnc1,0,0.4719956,4028 -189497,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1,0,0.14197417,18421 -189526,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.14181142,18433 -189531,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.08987588,21901 -189581,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10875141,20823 -189591,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.45614308,4313 -189597,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)(C)C)cc1,0,0.13312417,19112 -189619,COc1ccccc1C(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.18599702,15239 -189639,CCCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.17464517,16040 -189655,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCc3ccccc3)c(C)o2)c1,0,0.17256762,16196 -189678,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.6386036,1698 -189692,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O,0,0.65492356,1514 -189709,COCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.11557971,20381 -189712,N=C1/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.6689521,1366 -189720,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCN1CCOCC1,0,0.09092001,21836 -189732,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)c(C)c1,0,0.54099524,2894 -189734,N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.6130972,1990 -189759,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.10223753,21224 -189762,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.21288635,13380 -189764,COc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.120563336,20040 -189769,COc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(OC)cc1Cl,0,0.3831274,6012 -189777,Cc1cccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.1827904,15481 -189779,CCOc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.10750501,20905 -189780,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.11484015,20435 -189802,Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1,0,0.48602834,3760 -189804,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.22634768,12550 -189820,CC1CCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.07327003,22643 -189849,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.12637165,19611 -189861,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)N3CCOCC3)CC2)cc1,0,0.042639688,23345 -189864,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1,0,0.50177574,3480 -189868,CCC1CCCCN1CCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,0,0.5068641,3403 -189875,CCc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.19030046,14920 -189880,Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.15035164,17815 -189896,Cc1cccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.11284438,20552 -189900,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.14382514,18295 -189920,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c(OC)c1,0,0.5895195,2269 -189922,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.0943072,21660 -189933,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)ccc21,0,0.10685625,20955 -189949,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCN1CC(C)CC(C)C1)c1ccc(C(C)C)cc1,0,0.14068343,18506 -189954,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1,0,0.3242911,7899 -189959,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.08627901,22079 -189962,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)ccc3C)ccc21,0,0.26132697,10607 -189988,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.17302561,16164 -190003,CCOC(=O)C1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.04691257,23281 -190011,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.17295794,16168 -190013,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)CC1,0,0.06762629,22823 -190043,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1,0,0.15309769,17617 -190047,O=C(Nc1cccc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.1729664,16167 -190060,O=C(Nc1ccc(Br)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCOCC1)C3C(=O)NC1CCCCC1,0,0.14748698,18033 -190061,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)cc1,0,0.18730164,15130 -190077,CCCN(CCC)CCN1C(=O)C2C(C(=O)Nc3cccc(SC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.16737106,16583 -190081,CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1,0,0.2352712,11990 -190118,CC1CCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1,0,0.31093797,8434 -190126,COc1ccccc1CNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.27665174,9865 -190128,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.066328794,22871 -190129,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)c(OC)c1,0,0.4408836,4638 -190131,COc1cc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc(OC)c1OC,0,0.1280144,19500 -190139,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(F)c1,0,0.14991675,17847 -190140,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc(F)cc1,0,0.06218976,22986 -190143,Cc1sc2ncn(CC(=O)NCCCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C,0,0.099792115,21379 -190147,CCCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.050157856,23236 -190159,COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.17866537,15766 -190176,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)CC1,0,0.17211637,16232 -190190,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.03464189,23393 -190196,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccccc1C(F)(F)F,0,0.119905114,20093 -190209,COc1cc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc(OC)c1OC,0,0.61887854,1930 -190214,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCCCC1,0,0.07943225,22369 -190229,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1Cl,0,0.18727839,15135 -190236,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2C)C4C(=O)NC2CCCC(C)C2C)cc1,0,0.18726315,15136 -190244,Cc1ccc2c(c1)N(CCC(=O)NC1CCCCC1C)C(=O)CO2,0,0.13624486,18865 -190255,Cc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.16549358,16727 -190294,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCc2ccccc2C1,0,0.50857335,3379 -190296,COc1cc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc(OC)c1OC,0,0.2500732,11205 -190315,Cc1ccc(C)c(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.19648059,14463 -190322,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.12740391,19539 -190330,CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.16805248,16531 -190345,O=C(Nc1cccnc1Cl)c1cc(-c2cccc(Cl)c2)on1,0,0.49069664,3667 -190357,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccco2)on1,0,0.5658578,2540 -190358,O=C(Nc1cc(Br)ccc1O)c1cc(-c2cccs2)on1,0,0.59422106,2217 -190362,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,0,0.24415007,11516 -190366,Cc1cc(C(=O)N2C(C)CCCC2C)no1,0,0.18807337,15069 -190368,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.047070798,23280 -190378,CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.07007715,22740 -190392,COc1ccc(OC)c(NC(=O)C(CCSC)NS(=O)(=O)c2cccs2)c1,0,0.1791901,15728 -190400,CCc1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.48476225,3782 -190406,O=C(NCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,0,0.25708985,10832 -190427,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O,0,0.25627428,10883 -190429,O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.19583145,14507 -190430,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3c2=O)cc1,0,0.37700227,6194 -190433,COc1ccccc1N1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.17036825,16362 -190441,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.13425569,19022 -190460,CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.30271795,8769 -190486,C[n+]1nc(Nc2ccccc2)sc1-c1ccc(O)cc1,0,0.55328447,2716 -190504,COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.33951497,7354 -190540,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=O)N=C2S1,0,0.34591302,7141 -190544,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.2224045,12797 -190546,CCC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2CC1C,0,0.110198386,20715 -190560,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1,0,0.2619299,10574 -190566,O=C(NC1CCCCC1)c1cc(-c2ccc(O)cc2)on1,0,0.34268355,7248 -190569,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1,0,0.18844992,15041 -190570,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.2866385,9427 -190572,COc1ccccc1-c1cc(C(=O)N2CCCC2)no1,0,0.20055956,14185 -190581,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1Cl,0,0.14622524,18118 -190609,COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC,0,0.5776231,2400 -190611,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.45354584,4365 -190613,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C,0,0.2534892,11041 -190620,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCOCC1,0,0.21135923,13487 -190621,COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1,0,0.23974405,11750 -190634,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)c1,0,0.18481264,15331 -190659,CC1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.38097736,6080 -190677,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.3464867,7119 -190705,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccccc2)cc1,0,0.43782333,4707 -190712,O=C(NCc1ccccc1)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.20798813,13734 -190718,O=C(CNCc1ccccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.29803583,8952 -190729,COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.09969036,21386 -190731,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1cccc(Cl)c1C,0,0.36537585,6540 -190735,Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1,0,0.19068876,14884 -190736,O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccs1,0,0.2949337,9086 -190742,CN(C)Cc1c(C(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N,0,0.71985275,943 -190744,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)O)cc1,0,0.103139564,21169 -190745,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18379122,15409 -190793,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3C)cc21,0,0.40132216,5549 -190815,O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F,0,0.60010093,2153 -190865,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(C(=O)O)cc3)s2)cc1,0,0.60969603,2032 -190876,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3F)cc21,0,0.37293717,6296 -190879,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Cl)n(C)c(=O)n3C)CC1,0,0.2731016,10046 -190887,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1,0,0.2587117,10737 -190919,NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1,0,0.09987945,21374 -190930,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1,0,0.10512711,21060 -190935,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1OC,0,0.07877312,22395 -190966,CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(C)cc21,0,0.5141106,3284 -190970,Cc1cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)ccc1Cl,0,0.5605332,2622 -190975,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c(OC)c1,0,0.7299394,863 -190976,COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1,0,0.5902532,2258 -190987,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.32437178,7897 -191004,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1,0,0.265131,10406 -191014,CC(=O)N1CCc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.2480721,11291 -191021,CC12CC(NC(=O)N1c1cccc(C(=O)NCc3ccccn3)c1)c1ccccc1O2,0,0.14337863,18325 -191039,CC(=O)c1ccccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.23585926,11955 -191050,CCCCn1c(-c2cccc(Br)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.7917931,517 -191058,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.4915142,3654 -191061,Cc1cc(C)c(NS(=O)(=O)c2c(C)noc2C)c(C)c1,0,0.3966834,5668 -191064,O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(Cl)cc1,0,0.7778228,573 -191074,O=C(CSc1nc2ccccc2nc1N1CCCCC1)N1CCN(c2ccccc2)CC1,1,0.453477,4369 -191098,Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)cc2)cn1,0,0.607241,2057 -191118,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5F)CC4)ccc3c2=O)cc1,0,0.592822,2225 -191136,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccc(OC)c(OC)c4)c(=O)[nH]c3c2)CC1,0,0.11055686,20690 -191150,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)ccc21,0,0.20086229,14170 -191162,Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)cc1,0,0.28230876,9612 -191172,CCOc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.17773598,15832 -191173,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2F)c(C)n(C)c1C,0,0.2715714,10131 -191175,O=C1Cc2cc(S(=O)(=O)Nc3ccccc3Cl)cc3c2N1CCC3,0,0.19414678,14629 -191203,Cc1cc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)ccc1Br,0,0.349105,7030 -191213,Cc1[nH]nc2nc(SCC(=O)NCCC3=CCCCC3)n(-c3ccc(Br)cc3)c(=N)c12,0,0.79875356,465 -191231,COc1ccc(-n2nc(C(=O)NCC3CCCO3)c3ccccc3c2=O)cc1,0,0.23616709,11936 -191252,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c(C)n(C)c1C,0,0.19043788,14908 -191261,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccccc4Cl)cc1c32,0,0.3701664,6385 -191262,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cccs2)o1,0,0.4362002,4745 -191293,Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.26452383,10438 -191298,COc1cc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1Cl,0,0.23370455,12088 -191299,COc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.13533522,18932 -191317,CC1CCCC(C)N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12670943,19588 -191322,COc1ccc(N2CCN(CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1,0,0.35171807,6943 -191326,O=C(CCC(=O)c1ccc(F)cc1)NCc1ccccc1C(F)(F)F,0,0.20590255,13859 -191338,Cc1cc(OC(C)C(=O)NCC2CCCO2)cc(C)c1Cl,0,0.16479577,16780 -191339,COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.20455699,13941 -191340,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2C)no1,0,0.21100779,13512 -191352,O=S(=O)(c1cccs1)N1CCN(c2ccccc2Cl)CC1,0,0.19566816,14522 -191358,Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.3126066,8367 -191359,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1ccc(F)cc1,0,0.4977515,3545 -191365,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccccc4C)nc(C)c3c2C)cc1,0,0.17706783,15875 -191370,COc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1OC,0,0.19338113,14689 -191387,COc1ccc(CNC(=O)CCC(=O)c2ccc(C)cc2)cc1OC,0,0.13094586,19282 -191397,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc1OC,0,0.08269156,22233 -191405,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.095053695,21619 -191410,O=C(CSc1nnnn1-c1ccccc1)N1CCNC1=O,0,0.12170708,19972 -191422,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.1384331,18686 -191428,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.22819453,12443 -191434,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.25524855,10930 -191451,CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.14674722,18081 -191461,Cc1ccccc1OCC(=O)Nc1nnc(COc2ccccc2)s1,0,0.26306134,10528 -191469,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4C)nc(C)c3c2C)cc1,0,0.20714359,13783 -191472,CCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1,0,0.34383717,7203 -191474,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NC4CC4)nc(C)c3c2C)cc1,0,0.12616694,19620 -191479,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.27444544,9980 -191482,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.31129703,8418 -191493,COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.40113327,5559 -191511,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.702927,1078 -191541,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.23634127,11926 -191563,O=C(CCN1N=C(c2ccccc2)CCC1=O)NC1CCCC1,0,0.10739932,20913 -191565,COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1OC,0,0.062758096,22973 -191592,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.14019895,18547 -191611,Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.14003314,18566 -191613,COc1ccccc1CNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.14474817,18226 -191631,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.21674086,13133 -191633,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,0,0.32782084,7760 -191639,COc1cccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)c1,0,0.30581507,8648 -191658,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.119614266,20112 -191666,Cc1nn(CCC(=O)NCCc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.17554064,15981 -191677,CCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.10978621,20742 -191684,COc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.17063662,16352 -191688,Cc1ccccc1CS(=O)(=O)CCC(=O)NCc1ccc(F)cc1Cl,0,0.25042164,11187 -191694,CCOC(=O)C1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.04314815,23338 -191695,O=C(CN1C(=O)COc2ccccc21)N1CCC2(CC1)OCCO2,0,0.07205113,22680 -191707,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.11124396,20643 -191724,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1,0,0.24000779,11739 -191735,CCC(C)NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.08254994,22239 -191740,COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1,0,0.14282341,18362 -191743,Cc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.15955926,17164 -191752,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.17211936,16231 -191779,Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCN4CCOCC4)c(=O)c3c2)cc1C,0,0.12447044,19749 -191781,CCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.2537569,11024 -191782,Cc1nc2nc(SCC(=O)NCCCN3CCCCCC3)nn2c(C)c1Cc1ccccc1Cl,0,0.26111728,10623 -191790,Cc1ccccc1CCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.14813487,17970 -191856,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1,0,0.20817529,13712 -191866,CCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.1297456,19385 -191870,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.5503665,2753 -191879,Cc1cc(Br)ccc1OCC(=O)NC1CCCC1,0,0.23292144,12136 -191881,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)ncn1,0,0.6227709,1885 -191891,Cc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.11656634,20313 -191934,CCc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.16609247,16678 -191937,CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.19501045,14571 -191942,COc1cccc(CNC(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.14412071,18276 -191960,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C,0,0.64124775,1662 -191961,Cc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.22453022,12678 -191969,CC1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.23184484,12210 -191973,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(N)=O)C1,0,0.68976754,1199 -192003,Cc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2C)cc1,0,0.22542138,12604 -192017,CCOc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC,0,0.089353964,21932 -192021,COc1cccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.0961104,21561 -192027,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.592417,2229 -192030,CCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.2631787,10522 -192031,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.51262724,3304 -192034,CN(Cc1ccccc1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.3486109,7042 -192039,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCCC1,0,0.28928995,9323 -192043,CCOc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.18997578,14940 -192046,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1,0,0.21744724,13095 -192053,COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1,0,0.16556895,16722 -192058,CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(F)cc3)c2)CC1,0,0.2256996,12586 -192081,Cc1cccc(N2CCN(C(=O)c3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2C)c1,0,0.20901267,13655 -192097,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.7155474,980 -192102,Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2C)c1,0,0.34926224,7025 -192109,CCOC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.07327543,22642 -192121,COc1cc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc(OC)c1OC,0,0.39144212,5789 -192125,CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CCCC3)c(=O)c2cc1OCC,0,0.08535256,22124 -192126,CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12,0,0.5544221,2704 -192150,Cc1nc(-c2cccc(NC(=O)C(C)Oc3ccccc3)c2)cs1,0,0.21587257,13190 -192152,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.07960568,22361 -192153,COc1ccccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.08817718,21986 -192157,Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)N1CCCCC1,0,0.20687452,13803 -192178,COc1cccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.042946503,23339 -192182,COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.36942235,6408 -192198,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.04278905,23342 -192204,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1Br,0,0.1771399,15872 -192224,O=C(NCc1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13151069,19235 -192256,COc1cccc(-c2noc(CCC(=O)NC3CCCC3)n2)c1,0,0.12178985,19964 -192261,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1,0,0.347783,7072 -192273,COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.11105619,20661 -192289,CCN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13701902,18798 -192306,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.09206129,21776 -192333,O=C(NC(=S)Nc1ccccc1Br)C1CC1,0,0.2436543,11550 -192370,CCOc1cc(S(=O)(=O)Nc2ncn[nH]2)ccc1Br,0,0.20458582,13939 -192372,CC1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1,0,0.13949676,18610 -192397,Cc1nc2ccc(NC(=O)c3cccs3)cc2s1,0,0.23473394,12018 -192415,NNC(=O)c1ccncc1,0,0.21358255,13339 -192424,CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1,0,0.15468384,17509 -192438,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.5587935,2646 -192441,CCOP(=S)(OCC)SCCSCC,0,0.26748317,10296 -192446,C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.59265316,2226 -192464,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.19079529,14876 -192474,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.22478995,12656 -192476,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.1585928,17229 -192503,CC(C)c1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1,0,0.25026253,11194 -192504,COc1cccc(NC(=O)CCC2CCN(C(=O)c3cncs3)CC2)c1,0,0.11125933,20641 -192515,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1C,0,0.11489266,20428 -192516,Cc1ccc2nc(C)cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)c2c1,0,0.58299387,2330 -192537,CCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)nc1,0,0.069647916,22759 -192564,CSCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.050430495,23229 -192566,COc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.4081841,5368 -192573,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1C,0,0.1401062,18559 -192586,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccnc3SC)C2)c1,0,0.1029887,21179 -192592,COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C,0,0.22015707,12941 -192604,CCn1c(SC(C)C(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.11432893,20466 -192622,Cc1ccc(NC2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1C,0,0.19397327,14642 -192630,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1,0,0.10433705,21107 -192634,CC(NC(=O)c1ccco1)C(=O)N1CCCCC1,0,0.09566848,21587 -192636,CC1(C)CC(NS(=O)(=O)c2cccc3ccccc23)CC(C)(C)N1,0,0.23817843,11834 -192638,Cc1cc(C)n(CCNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.22866859,12419 -192656,CC1=C(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)OCCO1,0,0.12534846,19692 -192663,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)cc1,0,0.09839262,21450 -192669,Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)cc1C,0,0.43970072,4666 -192675,CCN(CC)c1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.4074448,5389 -192682,O=S(=O)(Cc1nnnn1-c1ccc(Br)cc1)c1ccc(F)cc1,0,0.39486796,5708 -192684,Cc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl,0,0.4598933,4241 -192697,CCn1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)cn1,0,0.16568771,16712 -192698,Cc1ccc2oc(C(=O)N3CCN(Cc4ncccc4C)CC3)c(C)c2c1,0,0.4189964,5119 -192727,COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)CC1,0,0.07232077,22669 -192735,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C)CCC2=O)cc1,0,0.13730122,18772 -192740,CSc1ccccc1OCc1cc(C(=O)N2CCN(C3CCCC3)C(=O)C2)no1,0,0.22643791,12545 -192742,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2cccc(Cl)c2)C1,0,0.4236663,5017 -192744,CCCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.13283087,19137 -192770,COCCOC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.063254364,22961 -192794,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1C,0,0.085442185,22117 -192810,Cc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1C,0,0.37906766,6134 -192813,CCc1[nH]nc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C,0,0.192546,14745 -192835,CC1CCCC(C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12,0,0.19779664,14375 -192836,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCCCOC(C)C)C1,0,0.073431775,22637 -192842,CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.1915665,14824 -192847,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccn3)nnc12,0,0.119559646,20117 -192853,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.12163811,19979 -192866,COc1ccccc1N1CCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)CC1,0,0.34197387,7272 -192871,COc1ccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(C)cc5)n4n3)CC2)cc1,0,0.13827515,18700 -192872,COCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.09400044,21681 -192874,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.23419458,12049 -192883,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1,0,0.18707542,15151 -192908,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(C)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.11241306,20573 -192911,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.2526355,11090 -192913,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.15693125,17340 -192934,CCN(CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1,0,0.114745356,20438 -192937,COCCCNC(=O)C1=CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.14837487,17962 -192944,CC1CCCC(C)N1CCCNC(=O)c1csc2c1CCCCC2,0,0.2158455,13195 -192946,CCN1CCN(CCCNC(=O)C2CCCN(c3nc4c(C)cc(C)cc4s3)C2)CC1,0,0.34979013,7007 -192948,COc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.24022849,11730 -192969,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.092688344,21750 -192978,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(CCCO)C3)cc2)CC1,0,0.054190807,23154 -192981,COc1cccc(-n2cc(CNC(=O)C3CCC(=O)N(C4CC4)C3)cn2)c1,0,0.123737566,19815 -192984,CC(C)N(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.26543882,10397 -192993,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CN2CCCCC2=O)C1,0,0.12286617,19879 -192994,Cc1cccc(CC(C)NC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1,0,0.48470756,3783 -192995,Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1C,0,0.64855796,1580 -192997,CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1,0,0.19349146,14680 -193004,CSc1ccccc1OCc1cc(C(=O)N2CCN(c3ccccc3)CC2C)no1,0,0.56460816,2559 -193006,Cn1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)cn1,0,0.10696743,20943 -193054,COC(=O)C1CCCCN1C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.08723605,22030 -193059,Cc1ccc(NC2CCCN(C(=O)c3ccccc3N3CCOCC3)C2)cc1C,0,0.29862246,8926 -193064,Cc1cc(Cl)c2oc(C(=O)N(C)C(C)c3ccccn3)c(C)c2c1,0,0.62314165,1879 -193077,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)nn1C,0,0.10323404,21167 -193089,COc1ccc(C(=O)NCCn2nc(C)cc2C)cc1OC1CCN(C(C)=O)CC1,0,0.064578034,22926 -193097,COc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.05920244,23051 -193101,O=C(c1ccccn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.11883594,20174 -193103,COc1ccc(OC)c(S(=O)(=O)NC(C)c2cnn(-c3ccccn3)c2C)c1,0,0.24728723,11339 -193115,CC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.1428392,18361 -193169,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1OC,0,0.30340946,8737 -193201,CC#CCN(Cc1ccco1)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.13014996,19340 -193203,CC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.24535409,11452 -193204,CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1,0,0.25294825,11073 -193206,COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C(C)=O)s3)CC2)c1,0,0.17563976,15979 -193211,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)noc2C)cc1,0,0.17891967,15749 -193219,Cc1csc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.1231542,19850 -193224,Cc1ccc(NC2CCCN(C(=O)CN3C(=O)CSC3=O)C2)cc1C,0,0.16151959,17031 -193228,O=C(NCCc1ccccc1F)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.18063633,15646 -193237,NC(=O)C1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.049401697,23246 -193239,CCN(CCn1cccn1)C(=O)c1cc(COc2ccccc2SC)on1,0,0.15298784,17625 -193246,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.11873718,20182 -193247,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3COC)cc2)CC1,0,0.08867054,21961 -193253,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cn4cccc(C)c4n3)C2)CC1,0,0.32151276,8004 -193255,COC(=O)c1cccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1,0,0.19536231,14545 -193264,COCCC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.071170524,22713 -193302,O=C(CCN1CCCCO1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.11039128,20706 -193309,CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2nc(C)cs2)no1,0,0.4243202,5005 -193314,CC(NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccc(F)cc1,0,0.10956206,20763 -193316,COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.1391642,18632 -193317,COc1ccc(CCN2CC(C(=O)NCc3cc(C)on3)CCC2=O)cc1,0,0.09568059,21585 -193326,CSCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1,0,0.32656395,7815 -193333,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.0834939,22201 -193345,COc1cccc(CN2CC(C(=O)N3CCCCCC3)CCC2=O)c1,0,0.09192185,21786 -193349,O=C(CCN1CCCC1=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.117690645,20237 -193359,O=C1CCC(C(=O)N2CCc3ccccc3C2)CN1CCCN1CCOCC1,0,0.0657981,22887 -193374,O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.073307306,22641 -193378,COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCc1cnccn1,0,0.054407682,23147 -193380,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3csc(C)n3)C2)cc1C,0,0.25629887,10878 -193382,CC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.18733674,15124 -193388,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1,0,0.42193994,5051 -193390,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cnn(C)c2)cc1,0,0.078136176,22429 -193418,CN(Cc1ccon1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.10545,21041 -193427,CN(CCc1cnn(C)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.09785275,21479 -193432,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)cn1C,0,0.23857807,11810 -193433,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)Oc2ccccc21,0,0.29790974,8958 -193434,Cc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1,0,0.2897498,9297 -193473,CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1,0,0.26739675,10303 -193488,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1,0,0.25850117,10749 -193489,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1,0,0.16643175,16654 -193497,CCn1c(C)c(C)c2cc(C(=O)N3CCc4ccccc4C3)ccc21,1,0.6983973,1115 -193509,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(OC)cc3)nc2s1,0,0.16656886,16640 -193516,Cc1ccc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)c(C)c1,0,0.20018373,14215 -193544,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.33088958,7666 -193545,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)n1C,0,0.22162665,12851 -193547,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.28172746,9631 -193553,CCN(c1ccc(OC)cc1)S(=O)(=O)c1csc(C(=O)N2CCCC2)c1,0,0.17796631,15816 -193565,COCCCN(Cc1cccs1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.1671423,16602 -193591,Cc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.15682977,17351 -193601,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)cc1,0,0.22982256,12357 -193606,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCc3ccccc32)c(C)n1C,0,0.23110391,12257 -193615,CCn1cc2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccccc3)c(=O)c2n1,0,0.4836764,3800 -193630,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1945447,14606 -193643,CC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.51739407,3219 -193651,O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Br)cc1,0,0.7544422,711 -193652,CCc1nnc(NC(=O)CSCc2cc(=O)n3nc(C)sc3n2)s1,0,0.2390615,11787 -193655,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.6582416,1476 -193669,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)o1,0,0.21289292,13378 -193675,COc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1,0,0.28092632,9674 -193678,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)C1,0,0.07699473,22470 -193687,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(C)on1,0,0.21185553,13455 -193693,Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)co1,0,0.61371034,1984 -193717,COc1cccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)c1,0,0.20214404,14091 -193754,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCC1,0,0.2605326,10647 -193764,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.48738515,3729 -193776,Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(Br)c1,0,0.63016105,1796 -193791,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccco3)c2)on1,0,0.29518867,9076 -193806,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)Nc1cc(F)ccc1F,0,0.065399446,22897 -193808,CSc1cccc(NS(=O)(=O)c2cn(C)cn2)c1,0,0.22622326,12558 -193809,Cc1ccc(C)c(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.13982661,18584 -193833,Cc1ccc(N(C)S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.2868004,9418 -193844,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)ccc21,0,0.18902929,15003 -193857,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.23397447,12065 -193878,CCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.13045946,19320 -193888,O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2n1,0,0.06730829,22833 -193909,CC(CCc1ccco1)N(C)S(=O)(=O)c1csc(C(N)=O)c1,0,0.203647,13991 -193928,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.16449657,16798 -193936,Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.2218386,12841 -193937,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.36316726,6597 -193955,COc1cc(NS(=O)(=O)c2cn(C)cn2)cc(OC)c1OC,0,0.20096858,14159 -193994,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1,0,0.40078065,5572 -193996,Cc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21,0,0.25837442,10754 -194001,Cc1cccc(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)c1C,0,0.64164996,1657 -194002,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C,0,0.21540925,13215 -194003,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccco4)CC3)cc2NC1=O,0,0.10830741,20842 -194007,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.16493802,16770 -194021,Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)n1,0,0.15464985,17511 -194034,CSc1ccc(CCNS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.12668897,19589 -194040,CCOc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.18621434,15223 -194047,CCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O,0,0.14280662,18364 -194070,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3OC)CC2)cc1,0,0.080099955,22337 -194080,CCCNc1c(NC(=O)c2cccs2)c(=O)oc2ccccc12,0,0.33676818,7444 -194091,O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.24733262,11336 -194092,Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCCCC1,0,0.25453365,10968 -194100,Cc1ccc(-n2nnnc2CNC(=O)c2ccc(Br)o2)cc1C,0,0.25076976,11170 -194108,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Br)c1,0,0.24379694,11540 -194125,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.14697365,18070 -194138,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.14112191,18479 -194148,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1,0,0.1535369,17582 -194149,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.080030926,22340 -194167,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1N(C)C,0,0.13357964,19080 -194174,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc(OC)c1OC,0,0.22984044,12355 -194192,CCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.07381652,22625 -194223,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1,0,0.27358505,10023 -194226,Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CC(C)(C)CC3=O,1,0.13012314,19342 -194246,CCCCc1nc2cc(C(=O)NCCc3cnn(C)c3)ccc2o1,0,0.14127018,18471 -194252,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccccc2)CC1,0,0.6315188,1786 -194256,Cc1cc(C(=O)N(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(C)o1,0,0.28569263,9466 -194266,C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.05235271,23192 -194276,CCOC(=O)C1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1,0,0.07006369,22741 -194283,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC,0,0.44192213,4611 -194285,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ccccc2N(C)C)C1,0,0.20014754,14219 -194292,O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC1,0,0.22337186,12737 -194319,Cc1ccc(OCc2cc(C(=O)N(C)CCc3nc4ccccc4[nH]3)no2)cc1C,1,0.6120892,2000 -194340,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCC3)cc2)CC1,0,0.08046736,22318 -194360,COc1ccccc1CN1CC(C(=O)N2CCOCC2)CCC1=O,0,0.056431826,23109 -194388,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)no1,0,0.25850525,10748 -194397,CCC1C(=O)NCCN1C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.07079983,22721 -194400,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.13859876,18671 -194416,CN(C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1)C1CCOC1,0,0.07823003,22423 -194430,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCSCC3)cc2)CC1,0,0.09091734,21837 -194449,O=C(NC1CCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.09577955,21577 -194461,CC(C)Cc1ccc(CN2CCCC(NC(=O)c3ccnn3C)C2)cc1,0,0.31072834,8444 -194468,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.15332185,17602 -194469,Cc1csc(CNC(=O)c2cc(COc3c(C)cccc3C)on2)n1,0,0.32796666,7758 -194479,COC1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1,0,0.38192973,6046 -194491,CSCC(C)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.08265339,22234 -194493,CC(=O)c1cccc(OCc2cc(C(=O)N3CCC(N4CCCCC4)CC3)no2)c1,0,0.20944326,13614 -194497,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3cccs3)c2C)cc1,0,0.34459838,7173 -194522,CC(C)CCN1CCNC(=O)C1CC(=O)NCCCN1CCOCC1,0,0.047642037,23274 -194534,O=C(CC1C(=O)NCCN1Cc1ccccc1)NC1CCCCCC1,0,0.08345374,22206 -194557,COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1C,0,0.29560333,9058 -194561,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccc2F)CC1,0,0.37941298,6126 -194579,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ncc(C)[nH]3)no2)cc1,0,0.2843387,9530 -194582,CC(CNC(=O)c1cc(COc2c(F)cccc2F)on1)Oc1cccnc1,0,0.21591271,13188 -194585,CCCN1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2C)CC1,0,0.075025186,22561 -194588,COc1ccccc1CNC(=O)C(C)n1cccc1C(=O)c1ccccc1,0,0.19382423,14656 -194589,CCOc1ccccc1N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.21071067,13527 -194593,CCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1,0,0.14660771,18094 -194594,CC1CCCC(C)N1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1,0,0.3067709,8608 -194600,COc1cccc(CNC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1,0,0.3351149,7508 -194604,COc1ccc(CCNC(=O)CSc2nc3ncccc3[nH]2)c(OC)c1,0,0.15377858,17563 -194616,CCOc1ccccc1NC(=O)C(CC)Sc1nc2ccncc2[nH]1,0,0.2848374,9507 -194673,CC1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.09637192,21548 -194676,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCN(c2ccccn2)CC1,0,0.5366867,2952 -194712,Cc1ccc(-c2nc(CN3CCCC(C(=O)N4CCOCC4)C3)c(C)o2)cc1,0,0.12193901,19953 -194715,Cc1ccc2c(c1)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)CO2,0,0.28132948,9659 -194719,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C)CC2)s1,0,0.24018838,11733 -194722,O=C(O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.18712884,15147 -194737,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1OC,0,0.15380354,17561 -194750,CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1,0,0.22208437,12827 -194753,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.099180646,21409 -194774,O=C(NC1CCC1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.103942595,21125 -194778,COc1cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc(OC)c1OC,0,0.51445353,3279 -194780,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC(C)C2)s1,0,0.31833464,8131 -194810,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.06848538,22798 -194813,Cc1cc(OCc2cc(C(=O)NCC3(C)COC3)no2)cc(C)c1Cl,0,0.32932788,7713 -194824,COc1ccc(CCN2CC(C(=O)N3CCC(O)(c4ccccc4)CC3)CCC2=O)cc1,0,0.13760684,18749 -194828,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2nc(C)cc2C)cc1,0,0.17945166,15718 -194834,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1,0,0.3374164,7426 -194838,Nc1c(C(=O)N2CCCCCC2)oc2ccccc12,0,0.2276977,12468 -194851,CC(=O)c1cccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)c1,0,0.22686064,12515 -194878,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccn2)CC1,0,0.0783214,22416 -194898,COc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.08356572,22197 -194900,Cc1cc(C)cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1,0,0.3219873,7986 -194921,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.35542464,6834 -194926,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc(OC)c1OC,0,0.37236905,6313 -194938,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.08707965,22043 -194944,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.10934742,20786 -194952,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.10250639,21204 -194987,CC(=O)NCCC1CCN(C(=O)c2cc(COc3ccc(C)nc3)on2)CC1,0,0.15884824,17211 -194995,CN(CCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.0774768,22453 -195037,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,0,0.0670137,22848 -195039,CCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.26706892,10315 -195043,Cc1cc(-c2nnc(CCC(=O)NCCc3ccccc3F)o2)no1,0,0.07229757,22672 -195052,CCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.3891664,5863 -195069,COc1cccc(-c2cccc(NC(=O)C3CCN(CC4CCOC4)CC3)c2)c1,0,0.31967056,8084 -195099,CCOC(=O)N1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1,0,0.18886842,15013 -195112,COCC1CCCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1,0,0.32649636,7819 -195149,COc1ccc(CCN2CC(C(=O)NCc3cnn(C(C)C)c3)CCC2=O)cc1,0,0.13319097,19110 -195174,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccc(Cl)cc3)cc2s1,0,0.23486346,12011 -195189,Cc1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1C,0,0.120365545,20057 -195226,CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1,0,0.17655379,15908 -195228,CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(C)o4)CC3)sc2n1,0,0.21433598,13280 -195235,O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1,0,0.40113503,5558 -195243,Cc1cccc(C)c1OCC(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.11304297,20537 -195248,Cc1ccc(Cl)cc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.65287095,1536 -195255,COC(=O)c1cc(S(=O)(=O)NCc2ccc(F)cc2)cn1C,0,0.18198766,15541 -195262,Cc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccccc21,0,0.11442809,20455 -195272,Cc1cc2c(cc1S(=O)(=O)NCCc1ccc(Cl)cc1)OCC(=O)N2,0,0.36436987,6571 -195273,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC(=O)N2,1,0.3573321,6772 -195277,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c(OC)c1,0,0.31809452,8146 -195281,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)c1ccccc1,0,0.12601328,19634 -195291,CSc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1,0,0.22830682,12437 -195305,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c(OC)n1,0,0.1369418,18806 -195325,CC1CC(C)CN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)C1,0,0.117770486,20232 -195326,CCOC(=O)C1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.07429254,22600 -195329,CCOC(=O)C1CCCN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)C1,0,0.083490215,22203 -195348,COc1cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.10892022,20810 -195349,Cc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.10065006,21325 -195354,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)ncn3n2)cc1,0,0.19319333,14705 -195358,COc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.13283454,19136 -195383,COc1ccc(OCc2cc(C(=O)NC(C)Cc3ccccn3)no2)c(Cl)c1,0,0.33448192,7530 -195401,COc1cc2c(cc1OC)CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1)CC2,0,0.24297328,11589 -195416,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)cc4)ncn3n2)cc1,0,0.3046048,8692 -195428,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2cccc([N+](=O)[O-])c2)CC1,0,0.13925861,18628 -195437,Cn1nc(C(=O)N2CCN(c3ccccc3F)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.25380638,11018 -195470,COc1ccccc1C(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12,0,0.2839134,9547 -195477,CC(C)C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.23798868,11845 -195482,O=C(COc1ccccc1)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.22307627,12754 -195483,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.14639173,18106 -195485,CCOC(=O)c1c(S(=O)(=O)N(C)C2CCCCC2)c(C)n(C)c1C,0,0.21380636,13321 -195487,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2C)c1,0,0.29947123,8894 -195493,CC1CCCCC1NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.1371521,18789 -195497,CCC1CCCCN1CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.13887767,18657 -195498,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCC2(CC1)OCCO2,0,0.12842228,19472 -195514,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.19575022,14514 -195522,COc1ccc(-c2noc(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)n2)cc1,0,0.440057,4656 -195524,Cn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.26982296,10212 -195529,Cn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.2543806,10978 -195546,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1N(C)C,0,0.26572317,10380 -195553,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.24273172,11605 -195589,COc1ccc(NC(=O)C2CCN(c3nc(-c4ccc(OC)cc4)no3)CC2)cc1,0,0.43047854,4875 -195600,COc1cc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.18451782,15343 -195601,Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)c1,0,0.23310785,12128 -195608,Cc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.37802985,6168 -195615,Cc1ccccc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1,0,0.5607417,2616 -195644,O=C(NCc1ccc(Cl)cc1)C1CCCN(c2cnccn2)C1,0,0.21566576,13203 -195657,CC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccccc1,0,0.15900089,17199 -195668,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1C,0,0.1811285,15608 -195703,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccc(F)cc2)CC1,0,0.1713695,16294 -195704,Cc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.14845371,17955 -195708,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)c1,0,0.2550689,10940 -195712,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccccc2Cl)CC1,0,0.23644087,11919 -195715,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)c1,0,0.28410828,9540 -195726,CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.19201846,14787 -195730,CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,0,0.9281563,46 -195735,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.4234108,5021 -195748,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.13582453,18900 -195749,Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.25391814,11012 -195754,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.18071878,15640 -195759,Cc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1,0,0.5145858,3278 -195760,CCc1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21,0,0.20877293,13672 -195761,CCc1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1,0,0.23613402,11940 -195784,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.18002892,15690 -195790,O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CCNCC2)CC1,0,0.21078478,13525 -195793,CC(=O)N1CCOc2cc(S(=O)(=O)NC(C)c3ccccc3)c(Cl)cc21,0,0.2294578,12373 -195796,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.24057534,11716 -195798,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.23058261,12301 -195809,Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1,0,0.8503472,241 -195816,CCc1ccc2oc(C(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)c(C)c2c1,0,0.6327474,1769 -195818,Cc1ccccc1OCC(=O)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.11323353,20524 -195828,O=C(c1ccco1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.098325476,21456 -195843,CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccc(OC)cc1,0,0.14016084,18553 -195844,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl,0,0.18087527,15630 -195882,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(C)c3)s2)c1,0,0.44297373,4586 -195927,Cc1nc2nc(NC(=O)c3ccco3)[nH]n2c(=O)c1C,0,0.2875852,9386 -195929,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2c1,0,0.48091885,3860 -195932,COc1cc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc(OC)c1OC,0,0.23072799,12285 -195946,Cc1nnc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1,0,0.22367002,12723 -195955,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C(=O)OC)cc3)cc2NC1=O,0,0.28401774,9542 -195971,COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1,0,0.15371057,17569 -195977,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.509672,3356 -195978,O=C(c1ccc(CS(=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1,0,0.2912642,9231 -195983,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)cc1,0,0.25141388,11147 -195984,O=C(NCc1cccc(Cl)c1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.49415714,3597 -195985,CSc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)cc1,0,0.36684537,6487 -195988,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3)o2)cc1,0,0.30225995,8784 -195994,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(C)cc4)o3)CC2)c1,0,0.5532564,2717 -196002,Cc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.26548266,10395 -196003,COc1ccc(CNC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.2405542,11719 -196004,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1,0,0.25894642,10726 -196005,CN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.27862662,9779 -196016,COc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.26572132,10381 -196019,CCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)n1sc2ccccc2c1=O,0,0.09271423,21748 -196043,O=C(/C=C/c1ccco1)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,0,0.3063078,8627 -196044,Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1,0,0.44589686,4533 -196052,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1,0,0.50913817,3364 -196065,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCC2=O)C1,0,0.08966977,21914 -196081,COc1ccc(C)cc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.15266879,17638 -196083,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl,0,0.18450584,15344 -196085,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.1116824,20615 -196087,COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.1378957,18722 -196092,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(Cl)cc1,0,0.21782278,13073 -196097,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)cc1,0,0.48640844,3751 -196102,Cc1ccc(CNC(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)cc1,0,0.39137784,5792 -196104,CCCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccc(OC)cc3)o2)CC1,0,0.15324783,17606 -196110,O=C(NCc1ccccc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.3227238,7961 -196123,Cn1nc(C(=O)NCCCN2CCCCC2)c2c1-c1ccccc1SC2,0,0.36045697,6672 -196132,CC1CC(C)CN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.24992305,11218 -196142,CC(C)N(CCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21)Cc1ccccc1,0,0.2794307,9743 -196143,O=C(NCc1ccccc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.09850603,21443 -196144,O=C(Nc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.12269982,19889 -196158,Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)CC2)c1,0,0.29815418,8948 -196179,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)CC1,0,0.06846227,22800 -196180,COCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.099208534,21405 -196188,CCOc1ccccc1CNC(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.30945122,8502 -196189,CCN1CCN(CCNC(=O)c2cc(Cl)c(NC(=O)C3=C(C)OCCS3)cc2OC)CC1,0,0.36632615,6505 -196206,CC(C)CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.13725708,18778 -196212,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1Cl,0,0.31697154,8189 -196223,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1OC,0,0.13096161,19279 -196243,CCOC(=O)C1CCN(C(=O)Cn2nc(CC)n3cccc3c2=O)CC1,0,0.06606956,22877 -196246,COc1ccc(OC)c(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1,0,0.39715898,5656 -196249,COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.10767134,20887 -196264,COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c(OC)c1OC,0,0.38808337,5885 -196272,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,0,0.18573348,15263 -196291,O=C(Nc1cccc(F)c1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.15247877,17655 -196312,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)c(Cl)c3)cc2CC1C,0,0.15376404,17564 -196321,CC1=C(C(=O)Nc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2C)SCCO1,0,0.737112,812 -196324,CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCCC3C)c2)SCCO1,0,0.18876311,15018 -196339,CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.21641622,13153 -196349,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCCc1ccc(Cl)cc1,0,0.26419908,10453 -196353,COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.15255941,17648 -196359,COc1ccc(CCNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1OC,0,0.15000416,17841 -196360,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c[nH]1,0,0.16522545,16748 -196363,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3C)cc1CC2,0,0.12042554,20048 -196381,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CC(C)O2,0,0.05630649,23114 -196411,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.3645803,6565 -196428,COc1ccc(CNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.12392323,19800 -196440,CC1Sc2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2NC1=O,0,0.103470005,21152 -196442,O=C1COc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2N1,0,0.121697366,19974 -196457,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.17625792,15931 -196458,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2,0,0.4296087,4897 -196472,CC(C)N(CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21)Cc1ccccc1,0,0.21452461,13266 -196474,Cc1cc(C)cc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c1,1,0.447066,4513 -196489,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.27770725,9822 -196498,Cc1cccc(S(=O)Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)c1,0,0.29886118,8913 -196501,O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1ccc(Cl)cc1,0,0.24044837,11725 -196556,COc1ccccc1NC(=O)CCC(=O)N1CC(C)Oc2ccc(C)cc21,0,0.18616672,15226 -196581,CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.40290657,5507 -196591,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.08375643,22184 -196596,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1,0,0.22776149,12466 -196599,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCCc1ccccc1,0,0.069994,22745 -196635,O=C1CSc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1,0,0.295857,9047 -196636,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.28771555,9378 -196639,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccc(Cl)cc1,0,0.3975141,5651 -196648,CCc1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.15669374,17358 -196649,CCCOc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.18729694,15132 -196658,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc2CC1C,1,0.18519124,15305 -196675,COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1,0,0.12133846,19992 -196688,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1F,0,0.11152871,20623 -196690,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1,0,0.17648514,15915 -196699,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1,0,0.16951005,16427 -196712,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c[nH]1,0,0.24260423,11614 -196713,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccc1,0,0.19427496,14620 -196720,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O,0,0.25335944,11048 -196738,CC1CN(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c2ccccc2O1,0,0.18073268,15635 -196739,O=C(CCC(=O)N1CCOc2ccccc21)NCc1cccnc1,0,0.097876616,21477 -196741,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCCCC1)CCO2,0,0.11648556,20318 -196742,COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(C)cc21,0,0.13411506,19034 -196744,CC1CN(C(=O)CCC(=O)NCCCN2C(C)CCCC2C)c2ccccc2O1,0,0.06553675,22895 -196747,CCN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1,0,0.088357754,21977 -196761,CN1CCN(Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1,0,0.21977985,12960 -196762,CC1CCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.25855625,10746 -196795,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)S2,0,0.26782182,10282 -196796,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.1362757,18861 -196800,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.28599682,9452 -196802,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.23056136,12303 -196807,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.27529523,9937 -196828,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)cc2CC1C,0,0.16585778,16694 -196843,COc1ccccc1CNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.2375235,11867 -196848,CCOc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.2701796,10194 -196851,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2OC)s1,0,0.32628658,7829 -196852,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1cccc([N+](=O)[O-])c1,0,0.08222197,22246 -196874,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCCC3)cc2NC1=O,0,0.100576594,21330 -196876,CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.13202348,19202 -196879,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.14552195,18162 -196893,CC1Sc2ccc(S(=O)(=O)CCC(=O)N(C)Cc3ccccc3)cc2NC1=O,0,0.19069043,14883 -196896,COc1ccccc1OCC(=O)Nc1nc2c(s1)CCCC2,0,0.37575403,6219 -196897,COc1ccc(CCNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1OC,0,0.068209425,22812 -196899,CCOc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.13122249,19257 -196908,Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2)c1,0,0.10086416,21303 -196919,Cc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.14780948,18006 -196935,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCCC4C)n3)=C2)cc1,0,0.20771688,13749 -196942,COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C,0,0.18604346,15231 -196962,CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.2304974,12306 -196991,CCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.08656961,22068 -197005,COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(OC)c1,0,0.4376144,4714 -197007,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18394755,15394 -197028,Cc1onc(-c2ccccc2)c1C(=O)N1CCCCCC1,0,0.23575293,11963 -197032,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1C,0,0.33100274,7658 -197042,O=C(COc1ccccc1)NC1CCCCCCC1,0,0.18342397,15433 -197044,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.1066617,20965 -197056,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1,0,0.14638036,18108 -197058,COCc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1,0,0.24730642,11337 -197062,COc1cccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)c1,0,0.15359718,17572 -197071,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1,0,0.045311585,23308 -197078,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.1653381,16741 -197084,Cc1ccccc1OC(C)C(=O)N1CCN(c2ccccn2)CC1,0,0.12978081,19380 -197094,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccc(Br)cc1,0,0.13402294,19045 -197096,Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.1912228,14849 -197101,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1,0,0.07993836,22345 -197102,Cc1ccccc1OC(C)C(=O)NCCC1=CCCCC1,0,0.14726353,18053 -197103,O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12,0,0.6905719,1194 -197112,COCCCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.18345404,15429 -197139,O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCOCC1,0,0.2979141,8957 -197145,O=C(NC1CC1)c1cc2ccccc2o1,0,0.16757847,16568 -197162,COc1ccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)CC2)cc1,0,0.21025094,13571 -197169,O=C(NCCN1CCNC1=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.07576726,22527 -197171,COc1cccc(OCc2cc(C(=O)N(C)C3CC(C)(C)NC(C)(C)C3)no2)c1,0,0.25102124,11162 -197181,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ncc(C)[nH]3)cc2)CC1,0,0.055025022,23131 -197184,COc1cccc(OCc2cc(C(=O)NCCc3cccc(C)n3)no2)c1,0,0.35493895,6851 -197187,Cc1cc(C)cc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.23322995,12116 -197198,O=C(c1cn(CC2CCCCC2)nn1)N1CCN(c2ccc(F)cc2)CC1,0,0.22999334,12341 -197202,Cc1nc(CC(C)C)cc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1,0,0.3683476,6444 -197203,COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)=O)CC1,0,0.11365273,20506 -197204,COc1cc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc(OC)c1,0,0.119527854,20121 -197222,O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccco1,0,0.40991625,5321 -197223,NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.08820887,21983 -197232,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19400351,14640 -197239,COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1OC,0,0.10387632,21128 -197242,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c1,0,0.20137079,14146 -197252,COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.11714496,20274 -197255,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1[N+](=O)[O-],0,0.25630966,10877 -197256,O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23928575,11780 -197268,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1C,0,0.16036202,17108 -197273,O=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.11042928,20704 -197323,COc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.66090715,1449 -197325,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1C,0,0.20445785,13947 -197326,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)nc1,0,0.16398291,16836 -197328,COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.50763947,3391 -197339,Cc1ccc(N2CC(C(=O)Nc3ncc([N+](=O)[O-])s3)CC2=O)cc1,0,0.35714746,6778 -197340,Cc1ccc(N2CC(C(=O)NC(C)CCc3ccccc3)CC2=O)cc1,0,0.13479243,18993 -197344,CN(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1,0,0.0788625,22391 -197350,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccs2)cc1,0,0.20041579,14195 -197351,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1,0,0.07824839,22421 -197357,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.07881288,22392 -197359,CN(CCCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.03685054,23386 -197360,Cc1cccc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.18282387,15478 -197390,CC(=O)c1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.55042386,2751 -197397,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21,0,0.2923951,9189 -197414,O=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1,0,0.06717361,22837 -197428,CCOC(=O)N1CCN(C2CCCN(C(=O)c3cccc(N(C)C)c3)C2)CC1,0,0.11120559,20647 -197484,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.13333076,19098 -197489,O=C(CCC(=O)N1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.14761622,18020 -197500,CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C,0,0.47473606,3977 -197530,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.09762202,21489 -197554,CCC(Sc1nc2ncccc2[nH]1)C(=O)N1CCOCC1,0,0.09246198,21758 -197560,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)c1cccnc1O2,0,0.20876345,13673 -197570,O=C(NCC(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.047869135,23270 -197572,COc1cccc(C(=O)Nc2cc(OC)ccc2NC(=O)c2ccco2)c1,0,0.4900569,3678 -197587,Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1CC(=O)NCC1CCCO1)n2C,0,0.18981336,14952 -197589,O=S(=O)(NCc1ccccc1)c1ccc(-n2cccn2)cc1,0,0.27472726,9968 -197598,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(C)cc1,0,0.21820644,13049 -197606,COc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.08584208,22097 -197616,COc1cccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)c1,0,0.04417098,23328 -197626,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCc1ccccc1,0,0.36643547,6499 -197628,CC(=O)N1c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2CC1C,0,0.16501261,16767 -197639,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1,0,0.023009956,23430 -197644,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)c1cccs1,0,0.35648245,6794 -197652,COc1cccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)c1,0,0.4995198,3515 -197671,CC1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.15120849,17744 -197672,CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O)Cc1ccccc1,0,0.14333797,18328 -197673,CC1CCN(c2ccc3nnc(CCC(=O)Nc4cc(F)ccc4F)n3n2)CC1,0,0.08217878,22251 -197674,COc1cc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc(OC)c1OC,0,0.09555357,21592 -197681,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3OC)nnc12,0,0.0953718,21599 -197687,Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCOCC4)c(F)cc3c2=O)cc1,0,0.2852019,9490 -197697,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccc5OC)n4n3)CC2)c1,0,0.19055492,14902 -197731,CCOc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccccc3n2)cc1,0,0.6196677,1915 -197754,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccc(OC)c3)nnc12,0,0.11411247,20481 -197755,CCN(C(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1F,0,0.4918943,3649 -197771,CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.084729426,22154 -197802,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.18022433,15676 -197810,Cc1cccc2[nH]c(CN(C)C(=O)C3CCC(=O)N(CCc4ccccc4)C3)nc12,0,0.17006882,16384 -197828,CN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.28016225,9712 -197831,O=C(NC1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.22439402,12688 -197835,Cc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1,0,0.37530223,6232 -197853,COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1ccco1,0,0.3255778,7860 -197856,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCCC1,0,0.34965232,7013 -197868,COc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1Br,0,0.13485198,18985 -197869,CCCCc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.12227493,19929 -197897,Cc1ccc(/C(N)=N/OC(=O)c2ccc3ccccc3c2)cc1,0,0.50720614,3398 -197898,CC1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.1524047,17663 -197902,COCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,0,0.08159842,22269 -197903,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)C1CCCCC1,0,0.3336903,7558 -197909,CCC12CN(C(=O)c3ccco3)CC(CC)(CN(C(=O)c3ccco3)C1)C2=O,0,0.15766697,17291 -197914,O=S(=O)(c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,0,0.19737424,14400 -197915,CCOC(=O)N1CCN(C(=O)CN(CC)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.10964324,20756 -197929,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C)OC(C)C2)cc1,0,0.06900772,22785 -197948,CCc1nc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)no1,0,0.120619394,20035 -197968,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.18993883,14943 -197980,COc1ccc(CNS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1,0,0.22464705,12669 -197986,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,0,0.09848555,21444 -197999,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.61679804,1954 -198006,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1Cl,0,0.21751326,13090 -198009,O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)o1,0,0.15175577,17709 -198036,CCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1778976,15818 -198038,O=C(Nc1ccon1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.14803614,17980 -198040,Cc1nnc(SCC(=O)NC2CC2)s1,0,0.07953582,22364 -198068,COc1ccc(N2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1,0,0.14285557,18360 -198070,CCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.10375718,21137 -198075,CC(Oc1ccccc1)C(=O)N1CCN(C(=O)C(C)Oc2ccccc2)CC1,0,0.1877695,15081 -198080,CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.16421671,16814 -198099,Cn1ncc(Cl)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.12933636,19419 -198104,O=C1CCCN1CCCNS(=O)(=O)c1ccc(F)c(F)c1,0,0.060402635,23030 -198119,O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCCCC1,0,0.12175444,19970 -198125,Cc1cccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)c1,0,0.53865576,2924 -198149,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.12775762,19517 -198184,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Cl)c1,0,0.243304,11571 -198185,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1,0,0.11123251,20644 -198186,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.4321691,4834 -198188,Cc1ccc(C)c(OC(C)C(=O)Nc2nccs2)c1,0,0.20094964,14161 -198198,O=C(Cc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1,0,0.16114715,17059 -198205,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccccc2)CC1,0,0.14892653,17933 -198220,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1,0,0.15566882,17433 -198221,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.34385777,7201 -198262,Cc1cccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1,0,0.6138078,1982 -198266,O=C(CSc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.2885922,9336 -198268,COc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)c(OC)c1,1,0.3552817,6838 -198270,O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(F)cc1,0,0.2737877,10010 -198291,N#CCn1c(CN2CCCC2)nc2ccccc2c1=O,0,0.2838911,9548 -198295,CN(CCOc1ccc(Cl)cc1)CC(O)c1ccccc1,0,0.4725707,4012 -198316,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1,0,0.6077312,2050 -198319,O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.9109227,75 -198331,CN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1,0,0.23279284,12149 -198347,Cn1c(=O)c2c(C(=O)O)cc(-c3ccccc3)nc2n(Cc2ccccc2)c1=O,0,0.4846647,3784 -198352,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1,0,0.61794907,1946 -198363,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2C(F)(F)F)c(=O)[nH]c1=O,0,0.17196955,16242 -198365,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(Br)c1,0,0.14936064,17897 -198368,Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.6744305,1321 -198389,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.31322214,8338 -198393,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20283048,14047 -198395,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.15176956,17708 -198423,CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)CC(=O)N=C2C=CC=CN21,0,0.09588549,21573 -198433,CCCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1,0,0.16518687,16751 -198442,Cc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.08754948,22014 -198444,O=C(O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.3343542,7534 -198472,COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1,0,0.6827367,1251 -198474,CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.22962226,12367 -198490,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1ccccn1)c1ccccc1,0,0.17630777,15929 -198502,O=C(NCCc1ccccc1F)C1CCCN(c2nc3ccccc3s2)C1,0,0.32893568,7724 -198509,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1,0,0.18635352,15212 -198519,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.07583687,22523 -198520,O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1,0,0.63807356,1706 -198542,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.25360003,11035 -198544,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(OC)cc2)cc1,0,0.20674114,13812 -198554,COc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1,0,0.46846333,4095 -198560,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(F)c1,0,0.19056472,14900 -198579,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.41059107,5303 -198606,C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccncc1,0,0.4199323,5100 -198617,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nnc(C)s1,0,0.19172373,14809 -198629,O=C(NCCNC(=O)c1ccccn1)c1ccc(F)cc1,0,0.13965125,18601 -198633,O=Cc1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.15264314,17641 -198639,O=C(NCCCNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.20894103,13661 -198648,CCOCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.13102354,19275 -198681,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1,0,0.06343882,22959 -198690,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.19057624,14898 -198694,CC1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.084964566,22143 -198695,Cc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1,0,0.13319394,19109 -198708,CCOc1ccccc1-c1noc(CCC(=O)Nc2cccnc2)n1,0,0.20459028,13938 -198718,COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1,0,0.5826308,2337 -198724,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.2990568,8905 -198728,CCOc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1,0,0.4090686,5344 -198730,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)s2)cc1,0,0.23791076,11849 -198737,Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nncs1,0,0.102248825,21222 -198744,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)c1,0,0.08581288,22099 -198756,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2738732,10006 -198802,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N,0,0.4527112,4386 -198811,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccccn1,0,0.10272592,21195 -198813,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1,0,0.25105214,11159 -198824,CCOc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1,0,0.17325932,16147 -198851,CCc1nnc(NC(=O)CCC(=O)N2CCCC(O)C2)s1,0,0.12166273,19976 -198887,O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)C2)c1,0,0.1347146,18997 -198896,COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)C(C)(C)O3)c1,0,0.11990177,20094 -198913,O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18590225,15246 -198915,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]n1,0,0.46685478,4115 -198923,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccnc1,0,0.6468328,1596 -198927,COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.45806158,4282 -198932,COc1ccc(/C(C)=N/NC(=O)c2cc(C)[nH]n2)c(OC)c1,0,0.2736061,10021 -198946,O=C(CNC(=O)c1cccs1)OCc1ccc(Cl)cc1,0,0.21960402,12970 -198950,Cc1cc(NC(=O)COc2ccc(C)c(C)c2)no1,0,0.21651423,13146 -198971,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.07144757,22706 -198994,CCOC(=O)C1CCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1,0,0.026792157,23424 -199002,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCC1,0,0.07382016,22624 -199012,CC1Oc2ccccc2N(CC(=O)NCCN2CCOCC2)C1=O,0,0.06201425,22992 -199021,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)o1,0,0.2876472,9381 -199030,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(OC)n1,0,0.24839449,11275 -199031,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.15693487,17339 -199045,O=S(=O)(c1ccccc1)N(CC1CO1)c1cc(Cl)ccc1Cl,0,0.4844681,3791 -199050,CC1CCC(NCCNC(=O)c2ccco2)CC1,0,0.15427043,17533 -199051,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(F)cc1,0,0.10283187,21190 -199068,O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccco1,0,0.6174207,1950 -199070,O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl)c1ccco1,1,0.879632,141 -199087,O=C(COC(=O)c1ccco1)c1ccc(F)cc1,0,0.2333835,12107 -199109,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6412845,1661 -199110,O=S(=O)(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.17243089,16212 -199116,Cc1cc2nnc(SCC(=O)NC3CCCCC3)n2c(N)n1,0,0.089892335,21899 -199145,COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)cc1,0,0.20325771,14029 -199170,Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(Cl)c1,0,0.5916759,2239 -199174,CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0,0.30587906,8644 -199205,O=C(O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1,0,0.084794894,22151 -199213,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16655053,16643 -199236,CCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.13802348,18715 -199237,CC(C)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.14675371,18080 -199242,COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc(Cl)c2C)c1,0,0.15628332,17392 -199248,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c(OC)c1,0,0.15748821,17303 -199266,COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.20775738,13747 -199268,COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccc(C)cc2)cc1,0,0.13684599,18814 -199272,CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11339443,20517 -199279,O=S(=O)(c1ccccc1)N1CCC(n2cnc3ccccc32)CC1,0,0.25406542,11001 -199291,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1,0,0.10522544,21055 -199322,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(O)c1)c1ccco1,0,0.26337817,10503 -199337,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.088424005,21972 -199339,COc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.14240158,18390 -199349,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCC2)n1C,0,0.07971322,22356 -199358,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.13322836,19105 -199376,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccs1,0,0.35767972,6763 -199387,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1,0,0.13760792,18748 -199423,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1,0,0.26035717,10661 -199468,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.05110095,23219 -199470,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1,0,0.19110157,14858 -199477,Cc1cc(C)n(CC(=O)N2CCc3ccccc32)c(=O)c1C#N,0,0.32669997,7807 -199479,CCC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1nnc(C)s1,0,0.1256842,19654 -199492,Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)cc1=O,0,0.36900997,6424 -199497,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1,0,0.08078418,22305 -199513,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1N,0,0.36722893,6477 -199515,Cc1cc(OCC(=O)NNC(=O)CCc2ccccc2)ccc1Br,0,0.2287801,12412 -199536,CCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1,0,0.10973267,20746 -199538,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.40392238,5470 -199548,COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1C,0,0.6116531,2009 -199552,CC(NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,0,0.37517148,6238 -199569,CCc1ccccc1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.1445486,18245 -199585,O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(F)c1,0,0.23012745,12332 -199589,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCC,0,0.2090533,13651 -199592,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.4159838,5182 -199599,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.2681134,10270 -199618,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)cc1OC,0,0.14049312,18521 -199645,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,0,0.65375954,1528 -199651,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCCC1,0,0.15737818,17311 -199682,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.18728511,15134 -199684,O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.2832095,9575 -199687,O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCN1C(=O)Nc1ccc(Br)cc1,0,0.17959419,15708 -199696,COc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.07999864,22341 -199697,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.116584145,20311 -199712,CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.26484838,10419 -199725,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2cccc(C)c2)CC1,0,0.10730093,20920 -199737,COc1cc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC,0,0.30325246,8744 -199774,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1,0,0.093552835,21704 -199777,O=C(COc1ccc(Br)cc1Br)NNC(=O)c1cccs1,0,0.33534455,7495 -199788,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)O,0,0.043720257,23334 -199826,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.18028644,15670 -199832,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24329248,11573 -199835,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.094621636,21645 -199844,O=C(COc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.38137618,6062 -199894,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.11542964,20393 -199899,CSc1nsc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1,0,0.13127814,19254 -199902,COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.09194955,21784 -199906,O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(Cl)c1,0,0.20041028,14196 -199920,CC1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1,1,0.13239765,19161 -199928,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)n1,0,0.17536713,15994 -199937,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1,0,0.2571773,10827 -199942,CN(C)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.31789997,8156 -199953,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.1502389,17823 -199967,O=C(N/N=C/c1ccccc1F)C(=O)N1CCCCCC1,0,0.23617342,11935 -199977,Cc1ccccc1NC(=O)NC1(C(=O)N2CCN(C)CC2)CCCCC1,0,0.099778645,21381 -199985,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)c(OC)c1,1,0.40599608,5422 -199986,COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O,0,0.5307398,3025 -199987,COc1ccccc1N(CC1CO1)S(=O)(=O)c1ccc(C)cc1,0,0.4118803,5269 -199991,Cc1nonc1NC(=O)CSc1nc2ccccc2o1,0,0.30035838,8860 -199998,Cc1cccc(OCC(=O)NCCNC(=O)c2ccncc2)c1,0,0.056746088,23102 -200012,Cc1ccc(S(=O)(=O)CC(=O)Nc2cccc(C)n2)cc1,0,0.21212499,13430 -200013,Cc1ccc(S(=O)(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.44051498,4650 -200016,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.09383529,21689 -200031,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCN1CCOCC1,0,0.103897475,21127 -200052,COc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1,0,0.36331916,6591 -200064,Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1CC1CCCO1,0,0.12544423,19683 -200065,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(C)cc(C)c2)cc1OC,0,0.14075015,18501 -200087,CC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1,0,0.34766284,7079 -200124,COc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1OC,0,0.49412268,3598 -200131,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.13077436,19295 -200134,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccc(C)o2)c1,0,0.29658476,9020 -200138,Cc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.58000976,2370 -200150,COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1,0,0.2328238,12143 -200156,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07658684,22491 -200163,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O,0,0.19496682,14575 -200165,COc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.15938397,17179 -200168,COc1ccccc1N(CC(O)CN1CCCC1)S(=O)(=O)c1ccccc1,0,0.3420917,7264 -200169,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07923904,22376 -200180,COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccn3)cn2)cc1,0,0.5496513,2772 -200183,Cc1cc(NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1,0,0.47706836,3934 -200185,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.27004653,10200 -200232,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.12088874,20019 -200289,CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1,0,0.15042627,17807 -200313,COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1,0,0.7459584,762 -200319,Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21,0,0.47673288,3941 -200323,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1ccccc1,0,0.110640235,20685 -200337,O=C(Nc1cccc(Cl)c1)NC1CCS(=O)(=O)C1,0,0.14467034,18237 -200338,Cc1ccccc1NC(=O)NC1CCS(=O)(=O)C1,0,0.08331335,22211 -200343,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.13287315,19134 -200369,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.14297673,18352 -200382,Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.30105707,8833 -200386,COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.0717981,22692 -200410,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,0,0.09114707,21829 -200413,COc1ccccc1CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.110548794,20692 -200417,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.17903972,15738 -200423,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccco1,0,0.15180063,17704 -200424,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.5964982,2188 -200436,CC(C)c1nnc(NC(=O)C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1,0,0.09996941,21367 -200485,O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1cccc(F)c1,0,0.10949105,20772 -200496,CC/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.16920005,16446 -200501,O=S(=O)(Nc1cccc2cccnc12)c1ccccc1,1,0.31231552,8377 -200515,COc1cc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc(OC)c1OC,0,0.11689962,20290 -200526,Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)NCC1CCCO1,0,0.10242682,21210 -200531,Cn1cc(Br)c(C(=O)NNC(=O)Cc2ccc(Cl)cc2)n1,0,0.15348662,17586 -200533,Cc1ccccc1OCC(=O)NC1CCCCCCC1,0,0.1512293,17743 -200538,NC(=O)C1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.030266762,23415 -200546,COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.19710156,14424 -200573,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17034797,16363 -200592,COC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,0,0.19130784,14843 -200597,O=S(=O)(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.64355874,1636 -200603,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.109499365,20770 -200625,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.30378318,8721 -200627,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.12246543,19912 -200638,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.07865758,22402 -200654,COc1ccccc1CNC(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.55840564,2652 -200662,CCC1Oc2ccc(C)cc2N(CC(=O)NC2CCCCC2)C1=O,0,0.11434368,20464 -200674,CC1CCCC(C)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,1,0.18838744,15047 -200704,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1,0,0.24688938,11359 -200705,Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.7313791,850 -200711,COc1ccc(CNC(=O)C(C)N(Cc2ccccc2OC)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.17582755,15959 -200724,Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1,1,0.8533904,233 -200730,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.10394992,21124 -200737,COC(=O)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.12678525,19583 -200761,Cc1cccc(C)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.06320669,22962 -200764,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccccc3)C2)no1,0,0.04024322,23360 -200798,CCOc1ccc2[nH]c3nc(SCC(=O)NC4CCCC4)nnc3c2c1,0,0.25758514,10802 -200806,Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)s1,0,0.07252655,22665 -200819,CCc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)c1,0,0.27465153,9974 -200822,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.23060152,12297 -200824,CC(C)C(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.07015793,22735 -200827,CCc1cc2cc(C)ccc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.30424488,8707 -200835,NC(=NCc1ccco1)NC(=O)c1ccc(Cl)cc1,0,0.23471276,12021 -200842,CCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1,0,0.113934174,20493 -200851,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.14759156,18023 -200852,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1C,0,0.29596734,9042 -200859,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.10768806,20884 -200874,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.30739632,8589 -200877,Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c(C)c1,0,0.18613976,15228 -200890,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.13561507,18911 -200906,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.115446515,20392 -200924,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.07473757,22574 -200934,Cc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.055051804,23130 -200941,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c(C)c1,0,0.085453406,22116 -200944,O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10686002,20953 -200953,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1,0,0.29739353,8982 -200956,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.10935954,20783 -200984,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)s1,0,0.15554816,17443 -200995,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccco1,0,0.09295228,21731 -201019,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.10845894,20838 -201027,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.08812939,21989 -201049,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1C,0,0.107254416,20926 -201052,CCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.103649974,21142 -201086,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.091643155,21799 -201098,NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,0,0.052338656,23193 -201135,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccccc1F)NC1CCCCC1,0,0.095169954,21610 -201137,COc1ccc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.17635755,15925 -201139,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.061073154,23014 -201143,COC(=O)c1ccccc1NC(=O)CSc1nnnn1CC(=O)O,0,0.097608015,21490 -201175,COc1ccccc1OC(C)C(=O)N1CC(=O)Nc2ccccc21,0,0.23073822,12284 -201177,CCN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(OC)cc1,0,0.16183938,17007 -201182,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(OC)cc1,0,0.14118928,18475 -201186,COc1cc(C)c(NC(=O)COc2ccc3c(c2)OCO3)cc1C,0,0.4029465,5506 -201188,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.088438325,21971 -201189,CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc21,0,0.21543378,13214 -201196,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.15785058,17277 -201201,COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)n2)cc1,0,0.7104215,1016 -201209,CC(=O)c1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.084769115,22152 -201211,Cc1cccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c1C,0,0.08989329,21898 -201243,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.24496634,11471 -201250,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11010746,20723 -201264,CCc1ccc(C(C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.10373514,21139 -201280,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.37006655,6389 -201281,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11373989,20499 -201284,CC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.12222405,19934 -201300,COc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.19864015,14334 -201301,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)c(Cl)c2)no1,0,0.18538584,15286 -201313,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccncc1,0,0.1059868,21007 -201322,COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1,0,0.562934,2585 -201329,O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(N2CCOCC2)cc1,0,0.18264678,15490 -201340,Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1,0,0.112201095,20586 -201351,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1,0,0.09167927,21798 -201353,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCCCC1,0,0.22529595,12613 -201374,CCc1cccc(C)c1NS(=O)(=O)c1cccs1,0,0.29144534,9227 -201408,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NCCC(C)C)c1ccc(OC)cc1,0,0.069663085,22757 -201412,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.12349671,19830 -201426,COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.10984858,20738 -201441,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.1749993,16019 -201450,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)no1,0,0.08066272,22310 -201469,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.11931425,20136 -201486,Cc1cccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c1C,0,0.22532324,12610 -201490,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.27559447,9910 -201495,CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.15200612,17686 -201497,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCO2,0,0.21533753,13220 -201524,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl,0,0.14224496,18403 -201544,CCCC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.14211646,18411 -201559,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.13062617,19307 -201567,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cccc(C)c2C)cc1,0,0.27954662,9736 -201578,CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.19499362,14573 -201586,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.14949597,17885 -201608,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.46651378,4119 -201615,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCC(C)CC2)no1,0,0.11046748,20699 -201634,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.14892714,17932 -201638,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccccc1Cl,0,0.32879257,7727 -201640,CC(C)c1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.5497272,2770 -201647,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1F,0,0.093494825,21707 -201657,Cc1ccc(-c2cc(C(=O)NC3CCCCC3)no2)cc1,0,0.36653125,6495 -201663,CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.18431246,15366 -201671,CC(C)CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCC1,0,0.15765347,17293 -201684,COc1ccc(CNC(=O)COC(=O)CN2C(=O)C(C)Oc3ccc(C)cc32)cc1,0,0.11876423,20179 -201695,CC(C)OC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1,0,0.15813121,17252 -201696,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1,0,0.2905817,9264 -201716,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.12833591,19481 -201731,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.080136366,22333 -201738,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.13839775,18691 -201761,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccc(F)cc1,0,0.27229446,10093 -201768,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c1N,0,0.19320157,14702 -201770,CCC(C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC,0,0.23523906,11994 -201787,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C1CCCCC1,0,0.14481494,18221 -201789,O=C1SCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24604766,11415 -201791,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13497484,18970 -201798,CCOCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1,0,0.123759866,19811 -201812,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1nccs1,0,0.110714346,20681 -201813,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.09565819,21588 -201815,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.089696966,21912 -201824,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ncoc1-c1cccc(F)c1,0,0.7154521,981 -201831,CCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC,0,0.14034972,18532 -201857,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.10726649,20924 -201863,CCc1ccccc1NC(=O)C1CCCN(c2ncccn2)C1,0,0.19140515,14834 -201864,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1)Nc1ccccn1,0,0.08539004,22122 -201871,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCO2,0,0.18253773,15504 -201872,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.32827336,7748 -201877,O=C(NCCNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.19715308,14420 -201880,COc1cc(C(=O)NCCNC(=O)c2cnccn2)cc(OC)c1OC,0,0.20028685,14206 -201889,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Br)cc1,0,0.13544446,18922 -201895,O=C(NCCCNC(=O)c1ccc(-c2cccc(Cl)c2)o1)c1cnccn1,0,0.39310163,5753 -201896,CCCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.109183684,20795 -201899,COCCNC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.058570582,23071 -201916,CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.21405487,13300 -201918,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.15110317,17751 -201921,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(F)c2)cc1,0,0.13369969,19068 -201944,CCc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.31189126,8394 -201962,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3C)CC2)cc1,0,0.24419788,11511 -201987,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1OC,0,0.17153634,16277 -201990,Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)s1,0,0.8124586,405 -202001,COc1c(C)cccc1C(=O)NCCCNC(=O)c1ccc(C)nc1,0,0.19076902,14878 -202007,Cc1ccc(OC(C)C(=O)N2CC(=O)Nc3ccccc32)c(C)c1,0,0.27453098,9977 -202018,CCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.2236219,12726 -202020,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1OC,0,0.091543555,21804 -202025,CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)c1ccc(F)cc1,0,0.19656768,14454 -202035,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1,0,0.13580593,18901 -202045,Cc1ccc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c1,0,0.1616466,17019 -202049,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1,0,0.5251553,3093 -202076,COc1ccc(C(C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.24545388,11448 -202083,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)no1,0,0.45435715,4350 -202091,Cc1occc1C(=O)NCc1nc(-c2ccccc2)no1,0,0.15453257,17521 -202105,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCOCC1,0,0.15086572,17772 -202118,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CCCC1,0,0.10660764,20967 -202121,Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3F)CC2)c1,0,0.09169414,21796 -202150,O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1cccc(F)c1,0,0.1294322,19408 -202152,CC(C)c1nc(SCC(=O)NC2CCCCC2)c2ccccc2n1,0,0.35893968,6716 -202157,COc1ccc(CNC(=O)COC(=O)c2cccs2)cc1,0,0.14175384,18437 -202174,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.11132865,20637 -202178,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1,0,0.067155406,22841 -202185,CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.2747067,9970 -202197,Cc1ccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1C,0,0.15323056,17608 -202199,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)CO2,0,0.12661135,19597 -202205,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.11762747,20242 -202206,COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.10771294,20883 -202229,CCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1,0,0.29726705,8985 -202234,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccccc1F,0,0.17038958,16361 -202242,CNC[C@H](NC[C@@H](NCCCc1ccccc1)c1ccccc1)[C@H](C)O,0,0.4212626,5069 -202244,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.15824631,17245 -202251,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.07945668,22368 -202252,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)cc1,0,0.2103466,13559 -202272,Cc1cccc(-c2oc3ccccc3c2C#CCCO)c1,0,0.7080356,1040 -202300,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.15861037,17226 -202307,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)c(OC)c3)C(=O)N=C2S1,0,0.623058,1880 -202317,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1,0,0.17349894,16129 -202320,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.13381739,19063 -202328,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.08802825,21992 -202333,CCCOc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.15730834,17316 -202341,COc1cccc(C(=O)NCCNC(=O)c2ccc(C)nc2)c1,0,0.13936278,18617 -202351,O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccc(Br)cc1,0,0.24793209,11302 -202355,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.0851269,22137 -202375,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1C,0,0.18543424,15282 -202389,Cc1ccnc(NC(=O)CCS(=O)(=O)c2ccccc2)c1,0,0.33541247,7493 -202391,NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccccc1OCC(=O)O)NS2(=O)=O,0,0.21025455,13568 -202410,COCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccccc1,0,0.2412086,11676 -202423,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.076322325,22499 -202437,COC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.12987843,19370 -202453,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)n1,0,0.12038663,20054 -202458,CCC(Oc1ccccc1F)C(=O)NCCCn1ccnc1,0,0.19946149,14271 -202461,COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1C(=O)N1CCOCC1,0,0.12838891,19475 -202463,COc1cc(C)c(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1C,0,0.12510037,19717 -202466,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,0,0.3712599,6353 -202469,CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(C)cc2)cc1,0,0.09160424,21803 -202497,COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.08525607,22128 -202506,COCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccoc1C,0,0.08922021,21936 -202512,CCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1,1,0.11856513,20189 -202525,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccncc1,0,0.14742257,18039 -202547,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(Br)c1,0,0.50581396,3416 -202553,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.23713492,11879 -202576,CCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.07190967,22689 -202579,Cc1cc(NC(=O)CSc2nc3c(C)cccc3cc2C)no1,0,0.61912346,1926 -202582,COc1ccc(-c2nnc(N(C)C(=O)c3ccco3)s2)cc1OC,0,0.39317134,5750 -202583,COc1ccc(CCNS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.20734668,13770 -202593,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.2336251,12096 -202604,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.21237367,13415 -202617,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCc1ccccc1,0,0.21090567,13518 -202634,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2cnc3ccccc3c2)cc1Cl,0,0.53687286,2948 -202641,Cc1ccc(S(=O)(=O)NC2=NCN(CC(=O)[O-])CN2)cc1,0,0.16146863,17035 -202660,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Cl,0,0.17017789,16379 -202671,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.17729668,15861 -202689,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12896132,19443 -202691,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,0,0.18874705,15020 -202693,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.15367563,17571 -202696,O=C(O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl,0,0.14901851,17922 -202697,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.096099444,21563 -202702,CCc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.1294161,19409 -202708,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)N2C=C1,0,0.10858315,20833 -202719,CC1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(C(=O)O)cc4)c23)C1,0,0.39953816,5602 -202724,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1,0,0.2537426,11025 -202727,O=C(NCCN1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1,0,0.16714716,16601 -202731,O=C(Nc1cccc2ccccc12)N(CCO)C1CCS(=O)(=O)C1,0,0.088982835,21947 -202767,O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.37635094,6207 -202774,COc1cc(C(=O)Oc2cccc(/C=N/NC(=O)c3cc(C)[nH]n3)c2)cc(OC)c1OC,0,0.576762,2410 -202778,Cc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1,0,0.06976718,22754 -202784,CCOc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1,0,0.4169532,5155 -202793,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2C)no1,0,0.12677458,19584 -202795,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1,0,0.0641048,22941 -202806,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1C,0,0.21767187,13085 -202810,Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1,0,0.8550918,225 -202840,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.16452672,16795 -202845,NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2,1,0.92636955,52 -202849,COc1ccccc1CN(C)S(=O)(=O)c1cccs1,0,0.20589854,13860 -202859,O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O)N1CCCC1,0,0.53955334,2909 -202871,O=C(NC1CCS(=O)(=O)C1)c1cccs1,0,0.12866907,19457 -202888,O=C(Nc1cccnc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.09185377,21789 -202900,COc1ccc(OCc2nnc(SCC(=O)N3C(C)CCCC3C)o2)cc1,0,0.12601219,19635 -202921,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13979416,18589 -202923,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1C,0,0.08763211,22012 -202936,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1,0,0.42156217,5063 -202939,CC(NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.10362023,21144 -202948,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.13036624,19329 -202953,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.09784806,21480 -202971,Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.20831855,13705 -202983,COc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)c1,0,0.1920846,14782 -202984,CCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.21337484,13348 -202998,Cc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.19756663,14389 -203014,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1C,0,0.13783856,18728 -203015,COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCOCC2)cc1,0,0.34631997,7123 -203028,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1,0,0.32694116,7797 -203072,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCOCC1,0,0.45052955,4432 -203077,O=S(=O)(NCCc1ccccc1)c1cccs1,0,0.26172104,10589 -203099,Cc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.115552835,20385 -203114,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12010509,20077 -203120,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1=O,0,0.16096723,17076 -203133,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.08327969,22212 -203134,O=C(NNC(=S)Nc1ccc(Br)cc1)c1cccnc1,0,0.21782482,13072 -203144,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.30655766,8619 -203151,Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1,0,0.30206916,8795 -203161,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.14457618,18244 -203164,Cc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1C,0,0.06452838,22928 -203169,COCCNC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.0629027,22970 -203179,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.14279814,18365 -203180,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.17545907,15986 -203186,O=C1CC(C(=O)N2CCCc3ccccc32)CN1c1ccc(Cl)cc1,0,0.21209387,13433 -203189,Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1C,0,0.1073143,20919 -203193,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1C,0,0.17614056,15937 -203198,Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nncs1,0,0.17234924,16219 -203212,CCN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.051884603,23201 -203223,CCOc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1OC,0,0.18806049,15070 -203227,Cc1cc2c(SCC(=O)NCC3CCCO3)ncnc2s1,0,0.21413735,13293 -203228,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C,0,0.17150415,16281 -203258,Cc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)c1,0,0.17956714,15712 -203280,Cc1nn(CC(=O)N2CCOCC2)c(=O)c2c1sc1ccccc12,0,0.1819194,15548 -203287,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1OC,0,0.2988078,8914 -203302,CC1(NC(=O)NCCCCCCNC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1,0,0.092730254,21746 -203313,COC(=O)CNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,0,0.2151187,13233 -203333,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,0,0.36578628,6526 -203346,CN1C(C(=O)NCc2cccs2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.18186505,15551 -203363,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.4667375,4118 -203388,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.052973434,23179 -203426,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.14106332,18485 -203445,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(F)cccc4F)ccc32)cc1,0,0.58990216,2266 -203449,COc1cc(OC)c(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1Cl,0,0.15692769,17342 -203450,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C)CC3)c(=O)c2c1C,0,0.06442096,22931 -203453,CCc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1,0,0.121984236,19949 -203474,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)on1,0,0.39907587,5609 -203480,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.12288022,19878 -203484,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1,0,0.1623575,16969 -203492,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.2762119,9885 -203493,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1OC,0,0.090029456,21885 -203505,O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1,0,0.20293553,14042 -203511,Cc1nn(CC(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.1003432,21345 -203528,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.12962194,19394 -203529,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.11477115,20437 -203537,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.6538958,1526 -203564,CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC,0,0.42398843,5010 -203588,CC(=O)N1CCOc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc21,0,0.15771446,17290 -203612,Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.3590412,6712 -203613,COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccco5)CC4)nnc(C)c3c2C)cc1,0,0.45094582,4421 -203624,CCN(c1ccccc1)S(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.36497527,6550 -203627,Cc1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.20507698,13908 -203636,O=S(=O)(/N=C(/Nc1ccccn1)c1ccccc1)c1ccc(F)cc1,0,0.2962675,9031 -203642,COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1,0,0.28376487,9558 -203644,Cc1c(C(=O)NCCN(C)C)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.14083569,18498 -203646,Cc1c(C(=O)NCc2c(F)cc(F)cc2F)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.17545615,15988 -203649,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.17117368,16315 -203658,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.310264,8464 -203663,COc1ccc(NC(=O)c2ccc3c(c2)N(C)CCS3)cc1,0,0.32687807,7800 -203679,CCc1ccccc1NC(=O)Cn1ccn(-c2ccc(OC)cc2)c(=O)c1=O,0,0.23569421,11968 -203683,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c2ccccc2O1,0,0.15141101,17732 -203685,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)c2cc(C)ccc2O1,0,0.18850364,15034 -203698,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2N)c1,0,0.20655262,13822 -203741,Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(N5CCOCC5)SC4=NC3=O)cc2)cc1,0,0.64648354,1602 -203773,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc21,0,0.31408352,8299 -203801,CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O,0,0.16319571,16903 -203811,COc1cccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)c1,0,0.25806138,10778 -203812,COc1cccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)c1,0,0.5098416,3353 -203824,CCCc1cc(C(=O)Nc2cccc(Cl)c2C)no1,0,0.3345082,7529 -203860,CCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C,0,0.4438731,4569 -203864,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.25775453,10790 -203868,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.22888365,12403 -203909,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.1462884,18113 -203919,CCc1nn(CCCC(=O)NCc2ccccc2Br)c(=O)c2cc3occc3n12,0,0.17316575,16153 -203929,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O,0,0.18274155,15484 -203932,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2Cl)c[nH]1,0,0.1982283,14359 -203937,CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.16041121,17106 -203938,COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccco2)c[nH]1,0,0.16221027,16981 -203951,CSc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.26639888,10351 -203958,COC(=O)c1cc(S(=O)(=O)N2CCC(c3ccccc3)C2)c[nH]1,0,0.18200348,15540 -203970,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccc(Cl)cc1,0,0.2719409,10106 -203982,COc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.29430464,9118 -203987,CNc1c(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(=O)oc2ccccc12,0,0.5146308,3277 -203991,CNc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)oc2ccccc12,0,0.6162643,1961 -204001,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cnc[nH]1,0,0.18342838,15431 -204003,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)s1,0,0.3865834,5917 -204016,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(F)cc1,0,0.3560446,6815 -204032,Cc1ccn(CCC(=O)N2CCc3ccccc32)n1,0,0.19496833,14574 -204043,COc1cccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c1,0,0.22665386,12529 -204056,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c(OC)c1,0,0.114045106,20485 -204057,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.123920836,19801 -204081,CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4C)cc3s2)CC1,0,0.27955714,9735 -204102,COc1cccc(CNC(=O)c2ccc(CS(=O)c3ccccc3)o2)c1,0,0.25082532,11167 -204116,Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21,0,0.19892223,14313 -204128,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1,0,0.09111629,21830 -204131,Cc1ccc(C2=NN(CCC(=O)NC3CCCC3)C(=O)CC2)cc1,0,0.09828014,21458 -204140,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.078169994,22426 -204151,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.18040326,15662 -204168,Cc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.1313784,19247 -204184,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.1256091,19661 -204197,Cc1nn(CC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.24371432,11546 -204227,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.20627792,13837 -204234,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.38546932,5945 -204241,COc1ccc(OC)c(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c1,0,0.124960184,19722 -204281,Cc1ccc(C)c(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.13159038,19228 -204282,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12,0,0.06901941,22784 -204289,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1,0,0.1680707,16529 -204303,CCCNC(=O)Cn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.101955794,21241 -204327,O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.08571803,22105 -204331,Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.34805405,7064 -204345,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.19889015,14316 -204394,Cn1cnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.15984052,17146 -204417,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1,0,0.1778175,15825 -204420,CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.43172067,4845 -204428,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccc2F)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.0845469,22160 -204433,Cc1ccc(OCC(=O)NCCNC(=O)COc2ccc(C)cc2)cc1,0,0.12983806,19375 -204441,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.09044318,21862 -204443,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.1620367,16992 -204457,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5Cl)C4)nc32)cc1,0,0.36446044,6568 -204475,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1,0,0.31996322,8069 -204501,Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3CC3CCCO3)c(=O)n2c1,1,0.9435823,23 -204523,CCn1cc(C(=O)NCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.14559741,18152 -204547,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)cc1C,0,0.31895974,8110 -204552,Cc1ccc2c(c1)N(CC(=O)NCC(C)c1ccccc1)C(=O)c1cccnc1O2,0,0.29957348,8889 -204560,Cc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.11706479,20282 -204567,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)CC1,0,0.14308025,18347 -204595,CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1,1,0.5846456,2314 -204601,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1,0,0.13425095,19023 -204636,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.27339977,10031 -204641,Cc1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)s1,0,0.123015314,19870 -204649,CCc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.21139853,13485 -204661,Cc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C,0,0.22998759,12343 -204687,CCCCc1nc2cc(C(=O)N(C)CCc3cn[nH]c3)ccc2o1,0,0.15980309,17150 -204696,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.23946439,11767 -204699,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2394007,11771 -204716,CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1,0,0.093230896,21715 -204729,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21,0,0.17899276,15743 -204733,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)O)c2)CC1,0,0.2731673,10041 -204746,COc1cccc(CN2CC(C(=O)NC3CCCCCC3)CCC2=O)c1,0,0.11077884,20679 -204751,COCCCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.0927644,21742 -204790,O=C(Nc1ccnn1C1CCN(Cc2c(F)cccc2Cl)CC1)C1CCCC1,0,0.16721928,16591 -204805,Cc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)n1,0,0.32603914,7843 -204813,CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)SCCO1,0,0.757014,696 -204814,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(Cl)cc3)cc2CC1C,0,0.23446196,12041 -204822,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCN1CCCC1=O,0,0.0402079,23361 -204855,CC#CC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.18894576,15008 -204862,O=C(CCN1CCOCC1)NC1CCCN(Cc2ccccc2F)C1,0,0.11045433,20703 -204903,Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c1,0,0.1675224,16574 -204915,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.15604797,17407 -204933,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.113243446,20523 -204943,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccncc2)c1,0,0.05933552,23049 -204953,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2F)c2ccccc12,0,0.17651764,15913 -204955,COc1cc(C(=O)NCc2ncccc2C)ccc1OC1CCN(C(C)=O)CC1,0,0.056094173,23117 -204959,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.16217798,16983 -204960,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)cc21,0,0.19160192,14818 -205021,COc1cccc(CN2CC(C(=O)NCCCc3ccncc3)CCC2=O)c1,0,0.08973427,21909 -205026,CCc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)nc1,0,0.16120833,17054 -205031,Cc1cc(C)c(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)o1,0,0.20777695,13743 -205066,COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccc(Br)cc1,0,0.17353608,16123 -205067,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1,0,0.16188602,17004 -205071,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1,0,0.22001602,12948 -205083,COc1ccc(CCCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.16157381,17026 -205084,COc1ccccc1CCNC(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.07170156,22700 -205091,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2F)CC1,0,0.087131545,22038 -205092,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1,0,0.13688345,18809 -205115,Cc1cccc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)c1,0,0.40227574,5521 -205123,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccccc1Cl,0,0.11213287,20591 -205139,COc1ccc(N2CCN(C3CCCN(C(=O)c4ccoc4)C3)CC2)cc1,0,0.15944909,17174 -205166,Cc1ccc2c(NC(=S)NC(=O)c3ccccc3)cccc2n1,0,0.4177354,5145 -205171,Cc1c(Cl)cccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.124871805,19726 -205173,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1,0,0.22744519,12485 -205218,CCc1ccc(/C(C)=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.45946592,4252 -205229,COc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12,0,0.48062032,3864 -205232,COCc1ccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)s1,0,0.13723147,18782 -205257,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)on2)C1,0,0.25383452,11016 -205273,Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1,0,0.257557,10805 -205275,COC(=O)c1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.22076888,12904 -205276,O=C(NCC1CCCO1)c1cc2ccccc2o1,0,0.16806842,16530 -205284,CCCCCCCCO,0,0.32711664,7788 -205300,O=[N+]([O-])c1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.28244558,9608 -205333,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1,0,0.06157729,22997 -205341,COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl,0,0.31974164,8078 -205343,COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.11134699,20635 -205351,O=C(NC1CC1)c1ccc(CS(=O)c2ccccc2)o1,0,0.18142241,15588 -205356,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(F)cc3)o2)cc1,0,0.41562182,5193 -205359,COc1ccc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)cc1,0,0.19307837,14714 -205373,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,0,0.08605386,22089 -205374,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1,0,0.117080316,20281 -205386,COc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19184066,14801 -205404,COc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.8270515,342 -205428,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.29579145,9050 -205439,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.17499459,16020 -205441,CC1CCCN(C(=O)CSc2nnc(-c3cccs3)o2)C1,0,0.041684017,23353 -205450,Cn1nccc1C(=O)OCC(=O)Nc1ccccc1Cl,0,0.12585545,19645 -205464,COCc1cc(C)nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C#N,0,0.41986597,5104 -205473,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.258807,10734 -205476,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1)C1CC1,0,0.16225237,16977 -205480,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC,0,0.20213574,14093 -205494,O=C(/C=C/c1ccccc1)NNC(=O)c1ccco1,0,0.39900503,5614 -205498,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.16985077,16405 -205503,Nc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc4ccccc34)n12,0,0.26415431,10454 -205512,CC(C)C1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccccc1,0,0.0762893,22501 -205539,CCOC(=O)N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.2055578,13875 -205540,O=C(NCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,0,0.4584193,4275 -205561,Cc1sc(NC(=O)CSc2nnc(N)s2)c(C#N)c1C,0,0.32703456,7792 -205579,CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.37562346,6225 -205591,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c(C)c1,0,0.22157529,12858 -205592,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.1368545,18811 -205615,O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1,0,0.6127956,1995 -205622,COc1cccc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c1,0,0.18765222,15098 -205634,Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C,0,0.40928727,5338 -205648,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.10552838,21032 -205663,O=C(CN(C(=O)c1csnn1)c1ccccc1F)NC1CCCCC1,0,0.11298453,20540 -205683,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.145245,18188 -205695,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(O)c1,0,0.101210386,21274 -205707,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C)no1,0,0.68031734,1270 -205710,CCc1c(C)nc(SCC(=O)NC2CCCC2)[nH]c1=O,0,0.09697786,21522 -205716,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1)c1ccccc1,0,0.11793387,20223 -205721,O=C(COc1ccc2ccccc2c1)NCC1CCCO1,0,0.21963474,12968 -205730,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC1CCCC1,0,0.069629066,22761 -205736,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,0,0.10654621,20971 -205754,COc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1,0,0.059020497,23060 -205757,CN1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.116012655,20352 -205760,C=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1,0,0.15389757,17558 -205768,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.14673686,18084 -205807,O=C(Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28983834,9293 -205816,COc1ccc(NC(=O)NC2(C(=O)N3CCN4CCCC4C3)CCCCC2)cc1,0,0.15128809,17740 -205827,C=CCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC,0,0.12995829,19364 -205853,CCCC(C)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.07767974,22442 -205863,Cc1ccc2ccc(S(=O)(=O)NCc3ccccn3)cc2c1,0,0.38827413,5877 -205873,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccco1,0,0.27298293,10052 -205881,O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCCC1,0,0.10727128,20922 -205887,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.11800368,20219 -205907,Cc1ccc(OCC(=O)N/N=C/c2cccnc2)cc1,0,0.22653899,12537 -205912,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.104965955,21069 -205921,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)no1,0,0.34409112,7196 -205935,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.19685112,14439 -205959,CCc1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.15500857,17489 -205962,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1,0,0.2354447,11982 -205980,O=C(NCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.15233345,17668 -205984,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1cccs1,0,0.44866103,4472 -205987,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)s1,0,0.34733176,7088 -205988,CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1,0,0.16400778,16834 -205989,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCN2CCCCC2=O)c1,0,0.041453555,23355 -206017,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.10406408,21117 -206022,CC(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.15422572,17536 -206037,CCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1,0,0.07966249,22358 -206051,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.092614844,21751 -206093,O=S(=O)(c1ccccc1)N(CC(O)CN1CCCC1)c1ccccc1,0,0.33300284,7583 -206097,COc1ccc(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)cc1,0,0.17400025,16093 -206111,O=C(c1cc(-c2ccccc2)on1)N1CCN(c2ccccc2)CC1,0,0.4697298,4078 -206118,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.085424714,22120 -206120,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)c(C)c1,0,0.2895719,9310 -206131,COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(=O)O)c1,0,0.20018557,14214 -206140,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.24337235,11565 -206145,Cc1c(OCC(=O)N(C)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.28158665,9641 -206150,COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)NCc1ccco1,0,0.29109138,9243 -206191,CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.152372,17665 -206195,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C,0,0.099942714,21369 -206197,COc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.15564406,17436 -206215,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.13462928,19001 -206225,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2,0,0.09892329,21420 -206226,COc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.27131978,10143 -206228,COc1ccccc1NC(=O)NNC(=O)CN1C(=O)COc2ccccc21,0,0.14458083,18243 -206254,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.3360473,7471 -206259,COc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2ccco2)cc1,0,0.120090395,20079 -206266,Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(N)n1,0,0.09851376,21442 -206284,O=C(N/C(=C/c1ccccc1F)C(=O)N1CCCCC1)c1ccccc1,0,0.13384666,19058 -206295,CC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.15981089,17148 -206298,Cn1nccc1C(=O)OCC(=O)Nc1ccccc1,0,0.10230563,21218 -206305,CCCCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCCC1,0,0.13958237,18607 -206308,CN1CCN(CCCNC(=O)CN2C(=O)COc3ccccc32)CC1,0,0.09420279,21669 -206327,CCCc1nnc(SCC(=O)Nc2ccccc2Cl)n1CC1CCCO1,0,0.11798034,20222 -206341,O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2312761,12243 -206351,CCc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.08902637,21943 -206352,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(CC(C)(C)C)s1,0,0.39667198,5669 -206354,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.36474574,6558 -206356,O=C(CSc1nnc(-c2ccccc2O)o1)NC1CCCCC1,0,0.1429957,18351 -206362,CCOCCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.18698642,15161 -206367,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(C)cc1,0,0.10652113,20975 -206380,CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.117783144,20231 -206389,CCCn1c(CCNc2nc(-c3ccc(OC)cc3)cs2)nc2ccccc21,0,0.70825166,1037 -206392,O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1)NC1CCCC1,0,0.10561676,21023 -206395,CCCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.11588553,20363 -206407,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.26394787,10469 -206414,CCOc1ccc(C(C(=O)NC2CCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1,0,0.15288256,17629 -206415,O=C(NCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.13152663,19234 -206422,Cc1ccnc(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.25702915,10837 -206460,CC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.09100117,21834 -206486,CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C)c(=O)[nH]2)sc2c1CCCC2,0,0.33156177,7635 -206503,CCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCC)nn4)O3)O2)nn1,0,0.33718395,7429 -206537,Cc1cc(C)c2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1,0,0.8036751,441 -206538,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccccc2F)cc1,0,0.14278324,18367 -206540,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1,0,0.16149348,17034 -206541,CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccco2)nc1C,0,0.59295475,2223 -206558,C[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.30170634,8809 -206564,CN(CC(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.14470142,18234 -206573,N#Cc1ccc(OC(=O)c2cnccn2)cc1,0,0.16070746,17090 -206582,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1,0,0.13138108,19246 -206600,CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.11288968,20545 -206602,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.19221641,14772 -206607,CCCCNC(=O)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.13737044,18766 -206612,CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.19109137,14859 -206627,COc1cccc(Cn2cc(-c3cccc(C(F)(F)F)c3)nn2)c1,0,0.46992138,4071 -206645,O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.31647235,8218 -206652,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCC1,0,0.26104054,10627 -206663,CC(C)NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.10886686,20814 -206664,COc1ccc(OC)c(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14103985,18486 -206672,CCc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.25721,10825 -206692,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccn3)cc2NC1=O,0,0.25824773,10762 -206705,CCOC(=O)C1CCCN(C(=O)c2cc3cc4ccc(OC)cc4nc3o2)C1,0,0.16032735,17113 -206706,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(OC)cc3)c2N)cc1OCC,0,0.24489866,11473 -206722,COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1,0,0.36550555,6534 -206748,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1Cl,0,0.28768176,9379 -206749,O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)o2)n[nH]1,0,0.2229032,12768 -206773,CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,0,0.38679275,5909 -206778,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)c1,0,0.2383137,11825 -206795,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.12695113,19575 -206797,O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2,0,0.5028896,3458 -206802,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nnc(C(C)(C)C)s4)CC3)CC2=O)cc1,0,0.17776804,15827 -206820,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccccc1Cl,0,0.18042894,15660 -206827,COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5C)c(=O)c4c3C)CC2)cc1,0,0.10716268,20930 -206828,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)n4)CC3)cc2CC1C,0,0.16327713,16890 -206831,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc3ccccc3)cc2CC1C,0,0.10275772,21193 -206833,Cc1cccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c1C,0,0.73840654,803 -206838,CCc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.23697661,11898 -206842,Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.18798289,15073 -206846,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(CC)CN1CCOCC1,0,0.14707948,18064 -206850,CC1CCCC(C)N1C(=O)c1cc(-c2ccco2)on1,0,0.22159399,12856 -206855,COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.6505541,1558 -206865,CCC(C(=O)Nc1cccc(OC)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.18558785,15273 -206873,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C,0,0.4931412,3619 -206882,COc1ccc(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1,0,0.2804101,9699 -206884,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3OC)C2)CC1,0,0.11515107,20408 -206887,Cc1nn(C(=O)CCC(=O)NCc2ccccc2Cl)c2ccccc12,0,0.123819254,19806 -206919,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.10441461,21106 -206955,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1nccs1,0,0.117998555,20220 -206956,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NCC1CCCO1,0,0.11431759,20468 -206963,CCc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1,0,0.4816825,3847 -206966,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.5062189,3410 -206967,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(OC(F)(F)F)cc1,0,0.15383169,17560 -206974,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)sc2n1,0,0.26887482,10247 -207002,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CC1,0,0.10802189,20862 -207006,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1,0,0.21863776,13019 -207023,Cc1cccc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)c1,0,0.24437216,11499 -207038,CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OCC)ccc21,0,0.46179014,4208 -207041,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cc(OC)ccc1OC,0,0.24351917,11557 -207063,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1ccc(F)cc1,0,0.24870273,11263 -207065,COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.45581323,4320 -207071,CC1CN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC(C)O1,0,0.10846692,20837 -207081,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.0998178,21376 -207084,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(F)cc3)cc12,0,0.20952737,13609 -207103,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.10761297,20892 -207107,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.1364315,18850 -207111,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccc(Cl)cc4)cc1c32,0,0.42520228,4991 -207113,CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.19650587,14459 -207114,CN(C)c1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.122790545,19885 -207115,Cc1ccc(C)c(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.15541719,17453 -207117,O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCOCC1,0,0.48634392,3753 -207119,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.16432974,16806 -207131,CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.39650017,5673 -207143,COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.18988453,14946 -207144,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21,0,0.13159083,19227 -207159,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)o1,0,0.32265437,7963 -207191,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2CC1C,0,0.34666136,7113 -207196,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C,0,0.18440607,15353 -207202,CC1CCCC(C)N1CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.21478446,13249 -207205,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1Cl,0,0.28969058,9302 -207211,COc1ccc(CNC(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)cc1,0,0.1581954,17249 -207226,CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.19847527,14346 -207235,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1OC,0,0.07265267,22659 -207250,CN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.08573741,22102 -207268,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.33526716,7496 -207292,COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1OC,0,0.11466559,20442 -207298,Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2264081,12546 -207305,CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N(C)C1CCCCC1,0,0.12761775,19532 -207319,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc3c2=O)cc1OC,0,0.14964665,17869 -207343,CC(C)OCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.065387666,22898 -207369,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc2c1=O,0,0.28680202,9417 -207370,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1cccc(Cl)c1,0,0.13980982,18586 -207381,COc1ccccc1N1CCN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)CC1,0,0.52732044,3068 -207392,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1,0,0.1807302,15638 -207400,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.14711182,18060 -207401,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.19829912,14356 -207407,COc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.12309218,19858 -207416,O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1,0,0.10470961,21085 -207423,COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)n2)cc1,0,0.5128873,3302 -207426,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3,0,0.64225566,1651 -207447,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.27261367,10077 -207449,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C,0,0.14421232,18264 -207457,Cc1cc(C)c(NC(=O)CSc2nc3ccncc3[nH]2)c(C)c1,0,0.41448107,5216 -207461,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.17281336,16176 -207491,CCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1,0,0.3246853,7879 -207514,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc(Br)c1,0,0.16650105,16645 -207516,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O,0,0.24392943,11527 -207519,CCc1cc(C(=O)N/N=C/c2ccc(OC)cc2)c2ccccc2n1,1,0.84130603,277 -207522,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1OC,0,0.14638196,18107 -207532,Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)NCC1CCCO1)c(=O)n2C,0,0.15535274,17457 -207541,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c(C)n(C)c1C,0,0.15445068,17525 -207553,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.18781495,15080 -207556,Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.08077892,22307 -207563,COc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.41927254,5113 -207566,CCc1cccc(CC)c1NC(=O)C(CC)Sc1nc2ccncc2[nH]1,0,0.29298946,9170 -207567,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1cc(F)ccc1F,0,0.43088907,4863 -207570,COc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.11759945,20244 -207574,CCC(C(=O)NC1CCCCCC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.11093338,20670 -207614,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccccc2F)c(C)n1C,0,0.13281235,19138 -207664,COc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5C)CC4)nnc(C)c3c2C)cc1,1,0.72845286,876 -207669,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.10512911,21059 -207675,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1,0,0.20933707,13624 -207703,CCc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2cc3occc3n12,0,0.05573317,23122 -207710,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1,0,0.39832816,5631 -207714,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.18932594,14982 -207720,O=C(O)C(Br)CBr,0,0.20836115,13702 -207723,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)c2)on1,0,0.42610615,4971 -207728,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1,0,0.2866016,9429 -207737,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.109200925,20794 -207742,COc1ccc(OC)c(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.124226324,19775 -207743,COc1ccc(Cl)cc1NC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.26472595,10424 -207749,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1F,0,0.09120823,21827 -207759,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.08707528,22045 -207771,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1,0,0.39778668,5640 -207773,CCOc1ccccc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.6766248,1303 -207775,CCOC(=O)NN=C1CN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.2032828,14027 -207811,COc1cccc(CNC(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)c1,0,0.17895077,15744 -207812,Cc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.4224435,5043 -207817,COc1ccc(CNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.42885426,4911 -207821,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.16571029,16707 -207835,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.38382453,5992 -207845,CCOC(=O)c1c(S(=O)(=O)N(C)Cc2ccco2)c(C)n(C)c1C,0,0.25077522,11169 -207867,O=C1COc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1,0,0.272205,10096 -207878,Cc1cc(S(=O)(=O)N2CCOCC2)c(C)s1,0,0.18525012,15299 -207887,O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.14481583,18220 -207893,O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1c(F)cccc1F,0,0.24217637,11635 -207896,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C,0,0.3657314,6529 -207938,Cc1ccc2c(c1)N(CC(=O)NC1CCCCCC1)C(=O)c1cccnc1O2,0,0.24613616,11412 -207939,CN1CCOc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.26166534,10594 -207942,Cc1ccc2c(c1)N(CC(=O)NC(C)CCc1ccccc1)C(=O)c1cccnc1O2,0,0.34206316,7268 -207947,CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.17124985,16309 -207959,O=C(NCCc1c[nH]c2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.25030252,11191 -207963,COC(=O)c1c(Sc2ccccc2)c2ccccc2n1C,0,0.41978753,5108 -207972,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.17846861,15778 -207976,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.050012045,23239 -207986,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccco1,0,0.23676091,11903 -207988,CCCCN(Cc1ccco1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.18691,15165 -208000,N#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2,0,0.23292075,12137 -208009,O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1cc(F)ccc1F,0,0.4856578,3769 -208016,Cc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.16490212,16774 -208026,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccnc1,0,0.4307115,4871 -208029,CCCc1cc(C(=O)Nc2cc(Cl)ccc2O)no1,0,0.43549964,4759 -208038,CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.18235785,15518 -208053,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.33602712,7473 -208059,CCOc1ccccc1N(C)C(=O)c1sc2ncn(CC(=O)N3CCCCC3C)c(=O)c2c1C,0,0.18318413,15447 -208067,O=C(Nc1cccnc1)c1cc2c(s1)-c1ccccc1OC2,0,0.7056583,1055 -208082,CCc1ccccc1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.22194542,12834 -208083,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1,0,0.31522608,8255 -208088,C#CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.22652695,12538 -208095,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1C,0,0.23705944,11889 -208101,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2C)c1,0,0.3925391,5766 -208104,CC(=O)Nc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.18714382,15145 -208110,CCNc1c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c(=O)oc2ccccc12,0,0.5029006,3457 -208175,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1N(C)C,0,0.13594063,18888 -208183,CC1CCC(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.20291649,14043 -208224,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.41276973,5250 -208236,CCNc1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)oc2ccccc12,0,0.52689373,3072 -208240,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3)nnc12,0,0.17042235,16360 -208243,CCC(C)n1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12,0,0.049961634,23240 -208247,Cc1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)n1,0,0.6284035,1820 -208250,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)cc1,0,0.16442513,16800 -208251,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1,0,0.26611486,10366 -208281,COc1ccccc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1,0,0.16536343,16738 -208294,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2,0,0.2852613,9488 -208305,Cc1cccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.26363897,10484 -208315,COc1cccc(CNC(=O)c2ccccc2C(=O)NC(C)(C)C(=O)NCc2cccc(OC)c2)c1,0,0.31041008,8456 -208316,CC1CCCC(NC(=O)c2ccc3c(c2)NC(=O)CS3)C1C,0,0.2255242,12596 -208321,Cc1[nH]c2ccc(C(=O)NCCCN3CCCC3)cc2c1C,0,0.29409647,9128 -208331,COc1ccc(NC(=O)COc2nsnc2N2CCOCC2)c(OC)c1,0,0.084935896,22145 -208339,CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccc(OC)c2)c1N,1,0.29686248,9008 -208346,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1,0,0.24684614,11362 -208354,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(C)cc3)cc21,0,0.3881926,5879 -208355,CC1CCCC(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1C,0,0.21572113,13202 -208363,CCOc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.12910236,19433 -208390,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1OC,0,0.13155763,19230 -208397,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1,0,0.11502745,20414 -208462,Cc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.17940834,15720 -208482,COc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.13695616,18805 -208494,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.16967924,16416 -208496,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCC2)CC1C,0,0.23545632,11981 -208502,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.12251197,19909 -208511,CCOC(=O)C1CCCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)C1,0,0.06015854,23033 -208514,O=S(=O)(c1ccc(Cl)nc1)N1CCCCC1,0,0.23218048,12191 -208524,COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.78857553,530 -208532,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc21,0,0.30688125,8604 -208533,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.08893395,21949 -208534,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.1666557,16631 -208547,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1F,0,0.10302544,21175 -208559,CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.22719711,12494 -208561,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.38671818,5911 -208567,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3)cc2c1C,0,0.33484858,7521 -208591,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1,0,0.38816345,5881 -208602,CCc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1,0,0.07597635,22518 -208607,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.28851572,9340 -208610,CCN(CC)CCCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.18375276,15410 -208611,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)n1,0,0.27218398,10098 -208615,CC1CCCCC1NC(=O)CCn1c(=O)sc2ccccc21,0,0.1598271,17147 -208619,CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.43493712,4770 -208633,Cc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.15990818,17142 -208636,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(C)c3C)ccc21,0,0.28901115,9328 -208640,COc1ccc(OC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.14207833,18414 -208666,COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1,0,0.21172494,13466 -208667,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1,0,0.08865983,21962 -208711,COc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.19048396,14904 -208712,Cc1nn(C)c(C)c1CN(C(=O)C1CCC(=O)N(C2CCCCCC2)C1)C(C)C,0,0.08752779,22015 -208723,CC1CC(C)CN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.057801068,23086 -208727,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2)CC1,0,0.30608016,8634 -208752,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)on3)C2)cc1C,0,0.29224667,9198 -208757,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F,0,0.13741197,18762 -208767,CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OCC,0,0.08938437,21929 -208770,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccccc4F)CC3)C(C)C)ccc21,0,0.14292826,18356 -208772,CCc1cccc(C)c1NS(=O)(=O)c1cc(Br)cnc1N,0,0.3536075,6895 -208780,COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.19886224,14318 -208799,CCOC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)cn1C,0,0.2506677,11181 -208809,COc1cc(C)ccc1OCc1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)no1,0,0.5016069,3483 -208827,CN1C(C(=O)N2CCC3(CC2)OCCO3)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.10132645,21263 -208829,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.11769029,20238 -208854,CC1CCCC(NC(=O)CCC(=O)N2CCOc3ccccc32)C1C,0,0.107874304,20873 -208881,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.14576331,18148 -208882,COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl,0,0.21575807,13200 -208889,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C)c2)cc1,0,0.21227542,13421 -208896,Cc1cccc(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.180123,15685 -208901,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)c1,0,0.075122826,22556 -208903,CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.25863802,10740 -208915,COc1cccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c1O,0,0.2751554,9948 -208932,Cc1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1C,0,0.5488614,2784 -208953,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2)CC1,0,0.11046194,20700 -208959,COC(=O)c1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.5107894,3334 -208964,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(OC)c1,0,0.2722385,10095 -208971,CCOC(=O)c1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.16596435,16690 -208993,CCCCc1nc2cc(C(=O)N3CCCC(OCCC)C3)ccc2o1,0,0.112318054,20581 -208995,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09444073,21655 -209007,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.09005151,21882 -209008,Cc1nc(NC(=O)c2ccc3c(c2)OCCO3)ccc1Br,0,0.5093714,3362 -209011,COc1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)c(Cl)c1,0,0.3091209,8511 -209013,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2CC1C,0,0.11955418,20118 -209020,O=C(NC1CCOCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.13207258,19194 -209035,CCOC(=O)c1[nH]c2ccc(C(=O)OC)cc2c1C(=O)OCC,0,0.31085756,8436 -209037,CC(=O)Nc1ccc2[nH]ccc2c1,0,0.21938148,12984 -209052,O=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12,0,0.41491762,5205 -209056,CCc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.1602267,17121 -209058,CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,1,0.4472333,4506 -209096,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.18171062,15569 -209109,CC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.10677588,20961 -209112,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1,0,0.241371,11671 -209144,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.14101347,18489 -209173,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C2=NNC(=O)CC2)C1,0,0.15744236,17307 -209175,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(c3cccc([N+](=O)[O-])c3)CN2)cc1,0,0.22429417,12693 -209180,CCC(C)(C(=O)Nc1ccc(OC)cc1)N(C)C(=O)Cn1nnnc1N,0,0.15636945,17382 -209182,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1,0,0.13558152,18916 -209189,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,0,0.19060804,14893 -209211,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.11896024,20162 -209230,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1,0,0.12325342,19845 -209232,Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2cc(C3CC3)n[nH]2)no1,0,0.4384085,4696 -209236,O=C(CCN1CCCCO1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.13118531,19264 -209239,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCc2cccnc2)c1C,0,0.40734416,5391 -209268,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCO2)C1,0,0.13513634,18951 -209271,CCCn1ncc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1C,0,0.6327446,1770 -209275,COc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)c(Cl)c1,0,0.36544192,6538 -209283,CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(C)nc3)on2)c1C,0,0.33959875,7351 -209289,O=C(Nc1cccc(C(=O)NC2CCCC2)c1)c1ccccc1,0,0.15924215,17188 -209292,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccc2Cl)C1,0,0.16365357,16855 -209300,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.119688295,20106 -209303,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18125896,15600 -209307,CCOc1ccc(Cl)cc1S(=O)(=O)NC1CCCC1,0,0.23020238,12327 -209330,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.0828334,22227 -209332,COCC1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.08992329,21895 -209338,CSc1ccccc1C(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.18019961,15679 -209346,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCc1ccon1,0,0.091317825,21820 -209347,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19718198,14415 -209351,CCn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c(C)n1,0,0.13964806,18602 -209354,CCOC(=O)Cc1csc(NC(=O)CSC2=NCCS2)n1,0,0.19313699,14709 -209357,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.08582792,22098 -209359,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.18406653,15385 -209367,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.2714564,10136 -209371,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.07276107,22656 -209388,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCC1,0,0.10311102,21171 -209395,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1,0,0.10347836,21151 -209415,COc1ncccc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.13260396,19151 -209424,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.09655052,21537 -209432,Cc1ccc(NS(=O)(=O)c2cccs2)nc1,0,0.2299594,12344 -209440,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.17594591,15951 -209476,COCCC1CCCCN1C(=O)c1cc(COc2ccc(C)nc2)on1,0,0.2837797,9557 -209491,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.15532854,17459 -209493,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)c1,0,0.2114805,13481 -209502,COc1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1,0,0.225231,12617 -209504,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2F)CC1,0,0.23097487,12267 -209510,CC(=O)c1ccc(OCc2cc(C(=O)NC3CCCCC3)no2)cc1,0,0.22877444,12413 -209521,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCCCc3ccccc32)O1,0,0.19532992,14548 -209533,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.27518928,9946 -209568,Cc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1,0,0.2871448,9404 -209573,Cc1ncccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.12240881,19919 -209578,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cnccn2)cc1C,0,0.07745715,22454 -209582,COC(=O)CCCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.043805134,23332 -209583,NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1,0,0.05913942,23053 -209590,O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1,0,0.6284237,1819 -209592,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1C,0,0.10888396,20813 -209599,COCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.09568839,21584 -209611,COc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1OC,0,0.18600643,15237 -209612,Cn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cn1,0,0.16117558,17057 -209620,CCC1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.15932213,17181 -209631,O=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1,0,0.28710532,9407 -209633,CC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.31447792,8286 -209634,CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O,0,0.16900142,16458 -209638,CC(C)C[C@@H](CO)N1CCNCCC1=O,0,0.16320829,16902 -209646,CCCN1CCC(=O)N(CCO)CC1,0,0.14873086,17940 -209661,NC1=NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S1,1,0.9158928,64 -209664,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1,0,0.2607859,10639 -209678,COCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.14299972,18349 -209679,Cc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1F,0,0.18938196,14979 -209686,Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.19990245,14233 -209687,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.32987106,7695 -209693,O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1ccccc1,0,0.7199433,942 -209697,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.14045402,18527 -209708,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1,0,0.2872475,9397 -209711,CCCN1CCN(C(=O)c2noc3c2COc2ccc(C)cc2-3)CC1,0,0.30349684,8731 -209719,O=C(CNC(=O)c1ccc(Br)cc1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.20927522,13633 -209722,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21,0,0.5355922,2969 -209723,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21,0,0.40558055,5428 -209726,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2CC1C,0,0.16143513,17037 -209727,COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1,0,0.22510374,12628 -209742,COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.24132317,11673 -209752,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NC1CC1,0,0.19456477,14603 -209754,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1,0,0.07467826,22581 -209755,CCCn1c(SCC(=O)NC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12660126,19600 -209761,O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CC1,0,0.07971252,22357 -209766,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1Br,0,0.19725847,14411 -209783,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.121124804,20000 -209795,CCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OCC,0,0.05339997,23170 -209796,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)C1=O,0,0.03689783,23385 -209803,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1,0,0.31272537,8362 -209804,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.1401009,18560 -209811,Cc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.052920725,23180 -209815,COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.29313603,9164 -209820,COc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.6063791,2067 -209824,Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(N)=O,0,0.15968144,17159 -209850,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.38846967,5872 -209879,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)oc12,0,0.57977587,2373 -209884,O=C(O)C1CC=CCC1C(=O)NCCCN1CCCC1=O,0,0.07241265,22667 -209890,Cc1c(Cl)cccc1NC(=O)CSc1nccn1C,0,0.1205673,20038 -209893,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Br)cc1F,0,0.113405004,20516 -209897,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1,0,0.06839896,22803 -209909,O=C(c1cccc(Br)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.4287239,4912 -209930,CCn1cc(C(=O)N[C@H](C(=O)NCCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.09727629,21505 -209940,COc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.2162348,13173 -209950,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCCn1ccnc1,0,0.47876576,3904 -209951,CC1CCN(C(=O)C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)CC1,0,0.058566257,23072 -209954,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.15520728,17473 -209980,O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1,0,0.22334614,12739 -209992,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(O)CC3)c(Cl)cc12,0,0.2089678,13660 -210039,COc1cccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.11533495,20400 -210053,Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.119662315,20107 -210088,CN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1,0,0.079494335,22366 -210097,CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.08631611,22076 -210105,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.39120364,5803 -210113,O=C(NCCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.1172722,20268 -210119,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14154153,18455 -210132,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1,0,0.10041722,21340 -210139,CCC(Oc1ccccc1C)C(=O)N1CCCN(C)CC1,0,0.12994777,19365 -210146,Cc1ccccc1C(=O)O/N=C(\N)Cc1cccs1,0,0.16570818,16709 -210157,CC(C)CN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09992743,21371 -210186,CC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.14312345,18341 -210193,CCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.15575007,17425 -210197,Cn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1,0,0.13359554,19078 -210233,C=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3,0,0.39270222,5764 -210256,CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.17276652,16180 -210267,O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1,0,0.1556459,17434 -210272,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C,0,0.3494867,7018 -210285,O=S(=O)(c1cccc2nonc12)N1CCCCC1,0,0.15575673,17423 -210290,CSc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.3708489,6364 -210300,CC(C)(C)n1c(O)c2ccc(C(=O)N=NC(=O)c3ccccc3)cc2c1O,0,0.5919168,2236 -210309,O=C(c1ccc(Br)s1)N1CCc2ccccc2C1,0,0.2612594,10616 -210311,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07820742,22425 -210325,COC(=O)c1cc(C)sc1NC(=O)c1ccco1,0,0.3167433,8205 -210333,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.2589638,10723 -210340,Cc1onc(-c2ccccc2)c1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.41036946,5306 -210358,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.47593912,3956 -210366,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccc(F)cc1F,0,0.5627552,2590 -210409,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1[N+](=O)[O-],0,0.21429199,13284 -210437,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17113815,16318 -210443,CC(=O)CCc1ccccc1,0,0.20422637,13958 -210458,O=C(COc1ccc(Br)cc1)NCCNC(=O)c1cccnc1,0,0.09270466,21749 -210473,CCn1ncc(S(=O)(=O)Nc2cc(Cl)ccc2C)c1C,0,0.3761011,6212 -210478,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CC1,0,0.11461839,20444 -210479,Cc1ccc(C(=O)NC(C)C2CCCO2)o1,0,0.10537632,21046 -210486,CCOC(=O)c1sc(NC(=O)CSc2ncccn2)nc1C,0,0.1790516,15736 -210496,O=C(O)CCC(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CCCC2,0,0.23930399,11779 -210503,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1,0,0.13996407,18573 -210515,CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.46807107,4099 -210520,O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,0,0.19143842,14829 -210523,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1,0,0.1421283,18410 -210541,CCCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.3826802,6023 -210542,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.15725611,17323 -210549,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC1CCCCCC1,0,0.17134759,16297 -210558,CCCCCCO,0,0.28798887,9365 -210573,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccco1,0,0.20266935,14061 -210574,COc1ccc(N2CCOCC2)c(NC(=O)COc2cccc(C)c2)c1,0,0.23313951,12124 -210580,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc12,0,0.34797737,7067 -210599,Cn1nccc1C(=O)N1CCC2(CC1)OCCO2,0,0.11328873,20519 -210600,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.1545594,17520 -210605,COc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)cc1,0,0.1371537,18788 -210607,Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1,0,0.11611163,20341 -210608,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.20613849,13845 -210611,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.12891941,19449 -210624,CCC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,0,0.15559988,17441 -210634,Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1,0,0.3714196,6348 -210636,CCc1cc(C(=O)OC)c(NC(=O)CSc2nccn2C)s1,0,0.14327481,18332 -210641,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.17759728,15843 -210647,CCc1c(C)sc(NC(=O)Cc2ccccc2OC)c1C(=O)N1CCOCC1,0,0.33306605,7582 -210661,Cc1cc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.08503575,22141 -210692,CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C,0,0.5917763,2238 -210696,Cc1occc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.21802843,13059 -210719,COc1ccc(OCC(=O)N2CCCC(CO)(CCOc3ccccc3)C2)cc1,0,0.15401657,17551 -210724,CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.09423934,21666 -210732,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCc1ccccc1,0,0.08749758,22017 -210733,Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.08024402,22329 -210741,COCCCC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.10583646,21013 -210743,CCc1noc(C)c1C(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.091619834,21801 -210760,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccc(N2C(=O)CCC2=O)c1,0,0.4007402,5573 -210764,COCCN1CC(C(=O)NCCc2nc(C)c(C)s2)CCC1=O,0,0.12767904,19526 -210789,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(C2CC2)C1,0,0.113729894,20500 -210797,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.078497805,22410 -210806,CCc1nnc(SCC(=O)Nc2ccccc2)n1CC1CCCO1,0,0.13059257,19312 -210809,CC(NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.14297284,18353 -210810,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1,0,0.15225238,17671 -210832,O=C(COC(=O)C1=COCCO1)NCc1ccc(F)cc1,0,0.09975778,21384 -210864,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCCCCC1,0,0.1393021,18622 -210893,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.16643694,16653 -210910,CC(C)(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n[nH]1,0,0.49474993,3591 -210946,O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1,0,0.114661224,20443 -210959,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1C(=O)O,0,0.14197701,18419 -210965,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccncc2)c1O,0,0.15725373,17324 -210966,Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2Br)n1,0,0.08105398,22298 -210967,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccnc2)c1,0,0.1207377,20028 -210988,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1CN1CCc2ccccc21,0,0.70471793,1061 -210995,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1CN1CCCCC1,0,0.7367671,815 -210996,CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1,0,0.41991684,5101 -211012,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O,0,0.20679337,13807 -211024,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1(C)CCS(=O)(=O)C1,0,0.09977642,21382 -211031,Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.530368,3033 -211037,CCCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21,0,0.55240476,2728 -211042,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.26173866,10585 -211050,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.5351047,2976 -211065,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccco3)c2)cc1,0,0.5247937,3096 -211074,COc1cc(C(=O)NNC(=O)C2CC2)cc(OC)c1OC,0,0.06793782,22817 -211077,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccco1,0,0.2938198,9141 -211082,Cn1cccc1/C=N\NC(=O)C1COc2ccccc2O1,0,0.27368322,10016 -211114,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)nc(C)n1,1,0.43068647,4872 -211118,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)N1CCCC1,0,0.14033094,18534 -211123,Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)cc2)c1,0,0.68430614,1238 -211125,CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(F)cc1,0,0.7043935,1067 -211151,CC1CCCN(C(=O)CNC(=O)c2ccco2)C1,0,0.050215036,23234 -211155,Cn1nc(C(=O)OCC(=O)NCCc2ccccc2)c2ccccc2c1=O,0,0.08807865,21991 -211157,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1,0,0.5548056,2697 -211168,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCCC3)cc2)cc1,0,0.21656099,13141 -211186,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.10383235,21132 -211188,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C,0,0.53178424,3018 -211191,O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCC1,0,0.2059067,13858 -211194,O=C(NCC1CCCN(C(=O)Cc2ccccc2Cl)C1)c1ccc(F)cc1,0,0.16469412,16786 -211196,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C,0,0.23344493,12104 -211202,COc1ccc(C(=O)NC(C)c2nccs2)cc1OC1CCN(C(C)C)CC1,0,0.14313263,18340 -211210,CCCN(CCC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.11588329,20365 -211211,Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.19446683,14613 -211212,CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.04425651,23327 -211216,N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.03982415,23364 -211219,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.23709163,11883 -211225,O=C(CNC(=O)c1ccccc1F)OCC(=O)c1ccc(Cl)s1,0,0.1236131,19822 -211227,CCOc1ccc(CCNC(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1OCC,0,0.39089,5812 -211230,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.1174093,20260 -211243,COc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1,0,0.18412365,15382 -211249,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)ccc1OC(F)F,0,0.25451338,10970 -211262,O=C(Nc1ccc(F)cc1Cl)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.18294056,15468 -211265,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2c(C)n[nH]c2C)no1,0,0.3731955,6289 -211273,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCN2CCOC2=O)cc1,0,0.051772393,23204 -211294,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1,0,0.12017738,20070 -211297,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.1582951,17243 -211310,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1cccc(F)c1,0,0.13600509,18880 -211317,CCN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.052998766,23177 -211320,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc3c(c1)OCO3)C2=O,0,0.15608218,17405 -211325,Cc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1,0,0.18432392,15360 -211326,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCC2=O)C1,0,0.115562424,20384 -211327,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.10909445,20802 -211332,COc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2ccccc2OC)C1,0,0.107898235,20872 -211333,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)CCCCC1,0,0.14508513,18197 -211337,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccco1,0,0.064485334,22930 -211339,Cc1cccnc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.40016228,5583 -211348,CCc1ccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)o1,0,0.43250886,4828 -211359,O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.18617833,15224 -211368,COc1ccccc1OCC(=O)N1CCCC(Nc2cccc(F)c2)C1,0,0.13722654,18783 -211369,Cc1c(C(=O)NCc2nnc(-c3ccccc3)o2)oc2c(F)cccc12,0,0.37138894,6350 -211376,COC(=O)c1ccc(-c2nc(CN3CCCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.26506642,10410 -211387,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)noc2C)cc1,0,0.16066112,17093 -211398,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1,0,0.29115006,9238 -211410,CCOc1ccc(C(=O)NCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.11633309,20327 -211440,CC(Sc1nnc(-c2ccc(OC(F)F)cc2)o1)C(=O)NCC1CCCO1,0,0.102325775,21215 -211441,CSc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.33100292,7657 -211469,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Cl,0,0.07113419,22715 -211471,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1C(F)(F)F,0,0.14539358,18174 -211476,Cc1c(C(=O)OCC(=O)NC(C)c2ccccc2)oc2ccccc12,0,0.28114292,9666 -211506,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n[nH]1,0,0.1811456,15606 -211512,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1,0,0.08936754,21931 -211513,O=C(C1CCC(=O)N(C2CC2)C1)N(CCO)Cc1ccccc1,0,0.123145364,19852 -211515,O=C(NCC1CCCO1)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.3496358,7015 -211527,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1N1CCCCC1,0,0.1732593,16148 -211546,COc1ccccc1N1CCN(C2CCCN(C(=O)c3oc(C)cc3C)C2)CC1,0,0.24812755,11286 -211552,CC(=O)c1ccc(OCc2cc(C(=O)NCCN3CCCC(O)C3)no2)cc1,0,0.17143415,16289 -211568,COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.19318119,14707 -211595,CCc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc1C,0,0.4102736,5310 -211598,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C,0,0.32000375,8068 -211614,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1,0,0.15873626,17216 -211634,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccoc2)C1,0,0.2862147,9440 -211646,COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1,0,0.18518089,15308 -211660,COCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.22217523,12815 -211668,C#Cc1cccc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1,0,0.2151251,13232 -211679,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.09051752,21857 -211740,COc1cccc(CCc2nnc(CCC(=O)NCCC3CCCCO3)o2)c1,0,0.061384894,23003 -211770,CCc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.15437561,17528 -211781,CCOc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OCC)cc2)cc1,0,0.2645561,10436 -211809,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.33630216,7458 -211815,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)C1CCCCC1,0,0.078874804,22390 -211822,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2cncn2)cc1,0,0.092731684,21745 -211825,CCC1C(=O)NCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.037657507,23380 -211826,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2nc[nH]c2c1,0,0.36094436,6659 -211827,CSc1cccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)c1,0,0.14113997,18477 -211845,CNC(=O)NC(=O)C(OC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.18966523,14963 -211882,CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,0,0.053695712,23162 -211896,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc(C)c(C)cc12,0,0.30746633,8585 -211910,Cc1ccc2nc(CNC(=O)C3CCC(=O)N(Cc4ccccc4F)C3)cn2c1,0,0.123068124,19861 -211914,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCO3)C2)CC1,0,0.18038915,15663 -211923,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O,0,0.067371435,22830 -211926,CCOc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1,0,0.14011627,18556 -211935,O=C(CN1CCOC1=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.07994027,22344 -211950,O=C1CCC(C(=O)N2CCC(CO)CC2)CN1Cc1ccc(Cl)cc1,0,0.12659258,19602 -211962,Cc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C)s3)CC2)c1,0,0.150107,17834 -211965,Cc1ccc(NC2CCCN(C(=O)c3c(C)noc3C)C2)cc1C,0,0.34057552,7321 -211966,CSCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.08800856,21995 -211978,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2)CC1,0,0.123966984,19792 -211986,CCc1[nH]nc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c1C,0,0.27707827,9849 -211990,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2csc(C(C)=O)c2)CC1,0,0.27904353,9764 -211991,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3ccccn3)C2)CC1,0,0.12835678,19478 -212017,CC(=O)c1cccc(OCc2cc(C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)no2)c1,0,0.31299305,8350 -212030,Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccn4)CC3)oc2c1C,0,0.46921054,4085 -212047,COc1ccccc1N1CCN(C2CCCN(C(=O)Cn3cccn3)C2)CC1,0,0.13308977,19119 -212094,CCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.32757938,7773 -212106,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1,0,0.15903938,17195 -212125,O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.058941975,23062 -212127,O=C(c1ccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)cc1)N1CCCC1,0,0.20406795,13971 -212144,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.09741161,21500 -212159,Cc1nnc(CN(C)C(=O)c2cc(COc3ccc(C)c(C)c3)on2)o1,0,0.22777161,12465 -212191,Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2cccn12,0,0.09249546,21756 -212192,COc1ccc(CN2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC,0,0.14057675,18515 -212195,Cc1nc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)sc1C,0,0.18601628,15236 -212199,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,0,0.2575594,10804 -212203,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2cnn(C)c2)no1,0,0.19061403,14891 -212216,Cc1cc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc(C)c1Cl,1,0.38207757,6039 -212228,CCOc1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.28291103,9593 -212238,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C)c4)C3)cc2)c1,0,0.48834974,3712 -212253,CCCOC1CCCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)C1,0,0.10049905,21336 -212262,Cc1ccc(-n2ncc(C(=O)NCC3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.2279433,12459 -212266,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3F)CC1)OCC(=O)N2,0,0.2805319,9690 -212271,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.27293205,10057 -212278,CCOc1ccccc1CN1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.5569008,2675 -212290,COc1cccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)c1,0,0.5616012,2609 -212292,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)cc2CC1C,0,0.19970481,14250 -212314,COc1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.2361169,11942 -212315,CC(NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1,0,0.10287977,21185 -212318,N/C(=N\OC(=O)c1ccoc1)c1ccc(Br)cc1,0,0.2607148,10640 -212324,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1,0,0.15321368,17610 -212337,Cc1ccc(C(=O)Nc2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)cc1,0,0.3020176,8798 -212342,COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)c(OC)c1,0,0.73308766,840 -212369,Cc1c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccc(Cl)cc12,0,0.19597933,14496 -212419,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.17652886,15911 -212430,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(Br)cc1,0,0.39789632,5638 -212433,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)no1,0,0.52932775,3043 -212438,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.16571933,16705 -212447,COCC1CCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1,0,0.30449674,8698 -212458,COc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17074645,16338 -212468,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.24323243,11577 -212469,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1cccnc1,0,0.15142655,17731 -212479,Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCC3,0,0.6033903,2108 -212480,Cc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.0977911,21482 -212496,CN(CC(=O)NC1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.13256946,19152 -212515,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.13889691,18655 -212529,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.20769158,13752 -212531,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NCCCN2CCOCC2)cc1,0,0.63420594,1747 -212534,O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCCN1CCOCC1,0,0.57823104,2394 -212564,COC(=O)c1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1496591,17868 -212576,CSc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.11745771,20255 -212590,COc1ccccc1N1CCN(C2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)CC1,0,0.08427471,22169 -212599,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.30448377,8699 -212601,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3CC3)c2c1,0,0.7895292,527 -212606,Cc1cccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3cccc(Br)c3)nc12,0,0.9165204,63 -212608,Cc1ccc(OCc2cc(C(=O)NCc3cnn(-c4cccc(F)c4)c3)no2)cn1,0,0.48393586,3798 -212622,CC1CCN(C(=O)c2cc3ccccc3cc2O)CC1,0,0.19122131,14850 -212623,Cc1noc(C)c1C(=O)N(CC(C)C)c1nc2ccccc2s1,0,0.43476382,4774 -212643,Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.076894894,22480 -212653,CC(=O)c1ccc(OCc2cc(C(=O)N(C)CCN3CCOCC3)no2)cc1,0,0.14787544,17996 -212675,COc1ccc(N2CCN(C3CCCN(C(=O)C4=C(C)OCCO4)C3)CC2)cc1,0,0.12379015,19809 -212707,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(Cl)c(Cl)c1,0,0.53758574,2941 -212716,Cc1cc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)no1,0,0.22841111,12434 -212723,COc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCO3)C2)CC1,0,0.1277191,19519 -212726,CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCC3c3cccnc3)no2)cc1,0,0.3246063,7887 -212754,Cc1ccc(OCc2cc(C(=O)N3CCc4[nH]cnc4C3c3ccccn3)no2)cc1C,0,0.40873662,5353 -212757,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)CC1,0,0.1330637,19121 -212765,O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.16864692,16489 -212776,O=C(Cc1ccccc1)NCC(=O)OCc1ccccc1F,0,0.14728965,18050 -212782,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.31246132,8373 -212790,COc1ccc(C)cc1S(=O)(=O)NC1CCCCCC1,0,0.20939459,13617 -212813,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-n2cnnc2)ccc1Cl,0,0.31307465,8345 -212824,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccco1,0,0.0923991,21760 -212836,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.4800749,3880 -212846,COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccccc2C(=O)O)c1,0,0.3217527,7995 -212861,Cc1cccc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)c1,0,0.07830103,22418 -212862,O=C(NCC1CCCCC1)c1ccc(Br)o1,0,0.17697728,15880 -212887,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc(OC(F)F)cc2)C1,0,0.32444987,7892 -212893,C=CCNc1nc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cs1,0,0.3454899,7151 -212906,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.33982646,7340 -212922,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCCCC1,0,0.14669071,18089 -212935,CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.264791,10421 -212955,CC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.20180964,14115 -212959,O=C(CSc1ccccc1C(=O)N1CCCCC1)NCC1CCCCC1,0,0.13430397,19015 -212961,N#Cc1ccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.06866663,22793 -212977,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(Cc2ccccc2Cl)C1,0,0.13306242,19122 -212979,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1,0,0.3857012,5940 -212980,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.057707883,23087 -213009,O=C(CC1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.15804207,17261 -213011,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.19593042,14499 -213029,N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CCCCC1,0,0.12873758,19454 -213037,O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.07416267,22608 -213042,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccccc1O,0,0.24876374,11261 -213046,CCCn1nc(C(=O)NNC(=O)CSC(C)C(=O)Nc2cc(C)on2)c2ccccc2c1=O,0,0.08133397,22284 -213048,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.21470709,13253 -213051,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCCC(C(F)(F)F)C2)CC1,0,0.08349544,22200 -213062,CC(NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(F)cc1,0,0.11604118,20346 -213066,O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1O,0,0.35664976,6786 -213067,Cc1cnc(C(=O)NCCc2ccc(Cl)cc2)cn1,0,0.19682384,14443 -213071,COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)c(OC)c1,0,0.25416145,10995 -213083,CC(NC(=O)c1cccc(N(C)C)c1)c1ccc(-n2ccnc2)cc1,0,0.19491793,14581 -213089,CC(NC(=O)c1cc(F)c(F)c(F)c1F)c1ccc(-n2ccnc2)cc1,0,0.57460415,2441 -213112,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)c1,0,0.55262023,2726 -213124,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1Cl,0,0.24466792,11488 -213137,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.02347358,23429 -213163,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1-c1cccs1,0,0.60591114,2075 -213173,Cc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c1C,0,0.23923823,11783 -213196,CSc1ncccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.17219695,16225 -213212,CCOc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1,0,0.4636002,4176 -213217,Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)nc2c1,0,0.24923073,11241 -213219,CC(C)c1c(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)nnn1-c1nonc1N,0,0.7955425,492 -213222,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.1675801,16567 -213227,CC1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1,1,0.5238369,3108 -213239,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.50654066,3407 -213253,CCOc1cc(/C=C2\N=C(SC(C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O,1,0.5983626,2170 -213266,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1-c1ccc2c(c1)OCO2,0,0.45967364,4247 -213281,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C,0,0.25699925,10839 -213294,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.51698774,3227 -213298,CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12,0,0.2536418,11031 -213304,COc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1,0,0.33588293,7479 -213308,CCc1nnc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)s1,0,0.5819447,2345 -213312,CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.14630112,18112 -213313,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)N(CC)CC)cc3)c2)CC1,0,0.17150632,16280 -213324,COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1OC,0,0.3459665,7138 -213365,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.11535789,20397 -213378,Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cc1,0,0.047380097,23276 -213385,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)CC1,0,0.16590378,16692 -213400,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1CSc1ccccc1,0,0.48747158,3728 -213420,COc1cccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c1,0,0.16509356,16758 -213426,Cc1c(CCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.13636573,18855 -213430,CCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.07537757,22541 -213433,Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(C)c1,0,0.2554355,10919 -213439,CCc1c(C)c2ccc(OCC(=O)NCC3CCC(C(=O)O)CC3)cc2oc1=O,0,0.12108493,20003 -213444,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC,0,0.28842962,9346 -213455,CCOc1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.14839542,17961 -213457,CC(C)C[C@H](N)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.23452184,12036 -213473,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1C,0,0.07971404,22355 -213477,CC(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.65176916,1549 -213491,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc([N+](=O)[O-])c1,0,0.26581684,10377 -213495,O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccccc1F,0,0.3032198,8746 -213505,CC(Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.2645911,10433 -213508,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1cccc(O)c1,0,0.4786486,3906 -213520,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.60057884,2145 -213531,O=C(NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)C1=COCCO1,1,0.7664825,643 -213546,Cc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.550234,2756 -213559,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1c(F)cccc1F,0,0.2897413,9298 -213608,CC(C)c1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.3690852,6420 -213616,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.30103436,8838 -213642,CC(C)[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2059834,13854 -213661,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1,0,0.06739681,22826 -213671,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)s1,0,0.5378327,2939 -213677,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)s1,0,0.46221384,4202 -213700,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)c(OC)c1,0,0.12176033,19968 -213716,N=c1c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.9375794,31 -213727,Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1,0,0.120376475,20056 -213747,O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc(Cl)cn1,0,0.2506837,11177 -213764,CCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccc(C)cc3nc21,0,0.6581203,1480 -213767,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1Cl,0,0.1234831,19832 -213771,COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.11891362,20165 -213791,CN(C)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.11382125,20497 -213796,CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2,0,0.08995382,21890 -213802,CC(=O)NCCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1,0,0.21250075,13404 -213810,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.1851752,15309 -213813,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c([N+](=O)[O-])c1,0,0.15268686,17636 -213818,O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1,0,0.22470675,12660 -213854,Cc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.14363071,18308 -213855,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.20923312,13636 -213867,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c(C)c1,0,0.10101865,21286 -213873,O=C(COc1ccc2ccc(=O)oc2c1)Nc1c(Cl)cccc1C(F)(F)F,0,0.30721775,8593 -213878,CCOC(=O)Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.13045019,19321 -213898,Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.11746645,20253 -213911,COc1cc2[nH]c(C(=O)N3CCc4ccccc4C3)cc2c(OC)c1OC,0,0.650551,1559 -213914,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1,0,0.11961462,20111 -213936,CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1,0,0.6038523,2102 -213945,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.23251647,12168 -213964,COCCCn1c(C(=O)N2CC(C)OC(C)C2)cc2c(=O)n3cccc(C)c3nc21,0,0.7416212,780 -213965,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.12315377,19851 -213967,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.120043926,20082 -213974,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3,0,0.17090179,16328 -213982,CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.14027457,18538 -213984,COCCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09275831,21743 -213996,CC1CC(C)CN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)C1,0,0.077493005,22452 -214035,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CCOC1,0,0.49621212,3568 -214053,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)ccc12,0,0.51120615,3330 -214057,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.3280577,7756 -214060,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1,0,0.22714327,12500 -214071,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)Cc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.038312934,23374 -214080,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccccn3)nnn2-c2nonc2N)c1,0,0.4420066,4609 -214082,CC(C)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.12135604,19991 -214086,CCc1nc(SCC(=O)NC2CCCC2)c2oc3ccccc3c2n1,0,0.613782,1983 -214113,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.08546602,22114 -214115,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1,0,0.074303724,22598 -214118,CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15002152,17838 -214121,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc23)cc1,0,0.5202729,3165 -214134,COc1ccccc1N1C(=NC(=O)COc2ccccc2)SC2CS(=O)(=O)CC21,0,0.19865389,14331 -214151,CC(C)COc1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1,0,0.19157632,14821 -214159,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1,0,0.1494688,17887 -214173,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1,0,0.15475002,17503 -214190,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.14317892,18337 -214212,CCOC(=O)c1sc(NC(=O)c2ccoc2C)c(C(N)=O)c1C,0,0.43496454,4768 -214216,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.14441307,18254 -214235,COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC,0,0.314951,8265 -214249,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)c2)cc1,0,0.3264639,7822 -214253,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.20495813,13916 -214266,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,0,0.87872833,142 -214267,COc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9554123,11 -214278,O=C(COC(=O)c1cccnc1Cl)NCCNC(=O)COC(=O)c1cccnc1Cl,0,0.116872616,20291 -214288,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.3484553,7050 -214297,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(F)c1)c1cc2ccccc2o1,0,0.52861005,3053 -214298,Cc1ccc(Cn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9599849,8 -214299,CC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1,1,0.8322215,320 -214317,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1,0,0.61547184,1968 -214340,Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1,0,0.21128677,13494 -214349,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.11745771,20256 -214357,COc1ccccc1/C=C/C(=O)NC(=S)N1CCN(C)CC1,0,0.17285976,16173 -214363,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccc(F)cc12,0,0.5237867,3110 -214371,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c1C,0,0.46408823,4171 -214374,CCOc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2OC)cc1,0,0.84836376,249 -214383,Cc1ccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(Br)c1,0,0.2700697,10198 -214389,O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.20139249,14144 -214390,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.15542863,17452 -214417,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,0,0.18836583,15049 -214422,CCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)N(CC)C1=S,0,0.42791483,4932 -214453,O=C(CCc1ccccc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.19308779,14712 -214456,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.3236976,7925 -214458,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Br,0,0.39045918,5824 -214473,O=C1/C(=C\c2ccccc2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.66107863,1447 -214492,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)cc1,0,0.18536738,15288 -214508,O=C(CCC(=O)Nc1ccccc1Cl)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.20080946,14176 -214523,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.27126104,10144 -214531,CCn1cc(Cl)c(C(=O)Nc2nccs2)n1,0,0.2272248,12492 -214542,COc1ccccc1NS(=O)(=O)NC(=O)c1cn(C)c2ccccc12,0,0.29391676,9134 -214544,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.12814213,19491 -214548,Cc1c(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3,0,0.32519856,7865 -214560,CN(C(=O)c1ccc(F)cc1)c1ccccc1C(=O)NCc1ccccc1,0,0.29484147,9091 -214561,CN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.19525778,14552 -214564,O=C(NCc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1,0,0.267446,10298 -214565,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1cccs1,0,0.25578046,10905 -214572,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1C,0,0.3072135,8594 -214577,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1Cl,0,0.13007194,19350 -214582,CSc1cc(C)c(OCC(=O)Nc2c(C)nn(C)c2C)c(C)c1,0,0.40390614,5473 -214585,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.1788304,15755 -214586,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2cccnc2)cc1,0,0.3464519,7120 -214605,O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1,0,0.20673431,13813 -214633,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCN(CCO)CC3)c2C(N)=O)CO1,0,0.24027567,11729 -214638,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCOCC3)c2C#N)CO1,0,0.20272633,14058 -214648,CCc1cc(=O)oc2c3c(cc(OCC(=O)NC4CC4)c12)OC(C)(C)CC3,0,0.17356016,16120 -214653,COc1cccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)c1,0,0.16642156,16655 -214664,CS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.32151255,8005 -214666,Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12,0,0.14760524,18021 -214700,CSc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.4589502,4263 -214702,CSc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.3997404,5597 -214708,NC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2,0,0.25842363,10751 -214710,COC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCC2,0,0.2667886,10329 -214715,CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1,0,0.34811875,7062 -214719,Cc1c(C)c2cc(Cl)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2oc1=O,0,0.2757429,9898 -214724,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4ccccc4)CC3)ccc12,0,0.23543309,11983 -214725,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(N)=O)c(Cl)cc12,0,0.2818811,9628 -214734,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.03063581,23412 -214742,Cc1cc(NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)no1,0,0.23701175,11893 -214779,Cc1ccc(-n2c(C)nnc2SCC(=O)NC2CC2)cc1,0,0.10222635,21226 -214822,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c1,0,0.16137783,17043 -214823,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2,0,0.1621098,16990 -214828,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccnc1,0,0.3192249,8097 -214837,COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC,0,0.64044666,1676 -214846,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.13052131,19317 -214849,Cc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)ccc12,0,0.13859472,18672 -214850,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.22159937,12853 -214858,Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)cc(=O)oc2c1,0,0.119265474,20138 -214865,Cc1cc(OC(C)C(=O)NCc2ccccn2)c2c(C)cc(=O)oc2c1,0,0.115323596,20402 -214878,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Cl)cc1,0,0.19327259,14697 -214879,C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1,0,0.1594515,17173 -214891,CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.09484823,21629 -214902,COc1cc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1OC(F)F,0,0.07428011,22602 -214910,Cc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1C,0,0.30243117,8776 -214913,O=C(CCS(=O)(=O)c1ccccc1)NC1CCCC1,0,0.18976435,14958 -214914,COc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.16898973,16460 -214915,COc1ccc(Cl)cc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.30527806,8667 -214917,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,0,0.11370363,20503 -214938,O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1,0,0.5442567,2849 -214943,COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1[N+](=O)[O-],0,0.5257899,3088 -214956,Cc1cc(Cl)ccc1OC(C)C(=O)NNC(=O)C1CCCCC1C(=O)O,0,0.1401067,18558 -214966,COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1OC,0,0.346158,7134 -214969,N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.5094122,3361 -215011,Cc1ccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.13347387,19089 -215013,Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,0,0.44331253,4580 -215022,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCCc1c[nH]c2ccccc12,0,0.16713758,16604 -215033,NC(=O)C1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.7421499,778 -215039,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07738946,22457 -215057,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.3672594,6475 -215067,CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.21697219,13122 -215070,Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl,0,0.3515589,6950 -215072,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1,0,0.77388924,593 -215089,COc1ccc(CN(C)C(=O)c2ccncc2)c(OC)c1,0,0.12177245,19966 -215094,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.094240345,21665 -215102,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15502192,17487 -215148,CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1,0,0.2569556,10840 -215152,COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1,0,0.35360387,6896 -215154,COc1cccc(C(=O)OCCCOC(=O)c2cccc(OC)c2OC)c1OC,0,0.3585443,6728 -215158,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1OCc1ccccc1Cl,0,0.49263033,3634 -215169,CC(C)(C)c1cc(CCC(=O)Nc2ccncc2)cc(C(C)(C)C)c1O,0,0.38245168,6033 -215176,CCOC(=O)C1CCN(C(=O)CCNC(=O)c2ccccc2OC)CC1,0,0.050794333,23223 -215179,Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1,0,0.4609267,4224 -215196,COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1,0,0.30552086,8655 -215197,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1C(F)(F)F,0,0.21459807,13257 -215198,CCn1c(=S)sc2c(=O)n(CC(=O)NCCCc3ccccc3)c(C)nc21,0,0.1881056,15067 -215206,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC)o2)cc1,0,0.15920122,17190 -215220,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Br)cc1,0,0.10037895,21344 -215221,O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCO2,0,0.12771143,19522 -215223,Cc1cc(C)cc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c1,0,0.08862298,21964 -215226,COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.21637747,13159 -215230,COc1cccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.16997072,16390 -215232,CCOc1cc(C(=O)N=c2sccn2C)ccc1OC(F)F,0,0.35272026,6914 -215233,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl,0,0.3298009,7699 -215235,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1,0,0.44223785,4604 -215243,CCN(CC)C(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1,0,0.43527764,4763 -215251,CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)N(C)Cc1ccccc1,0,0.08978143,21905 -215274,O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CC(O)C[C@H]3C(=O)O)ccc21,0,0.25007626,11204 -215281,COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1OC,0,0.6192705,1921 -215282,COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1,0,0.31469724,8277 -215313,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.314834,8270 -215323,O=C(Cc1ccccc1F)OCN1C(=O)c2ccccc2C1=O,0,0.17733401,15858 -215334,COc1ccc(CCn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.30833414,8541 -215348,COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13686422,18810 -215365,COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC,0,0.7189962,952 -215377,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1,0,0.18891026,15011 -215378,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1,0,0.087658785,22009 -215395,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCC1CCC(C(=O)O)CC1,0,0.22465551,12667 -215401,COc1ccc(-c2noc(CNC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1,0,0.10119023,21276 -215403,CCC(C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCn1ccnc1,0,0.18114312,15607 -215406,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1CCCC1,0,0.15786545,17276 -215410,COc1ccc(Br)cc1CN(C)C(=O)c1ccncc1,0,0.15543798,17451 -215418,CCCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.2668005,10326 -215419,O=C(NCCC(=O)N1CCCC1)c1ccccc1Cl,0,0.07387508,22622 -215428,COc1ccc(CC(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1OC,0,0.58636296,2298 -215461,CC(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1,0,0.28676334,9422 -215479,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1,0,0.49930644,3517 -215483,COc1ccccc1CCC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.14403583,18284 -215485,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cccs1,0,0.29433295,9117 -215498,Cc1cccnc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.07962719,22360 -215513,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.5399548,2907 -215536,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1,0,0.29959777,8887 -215541,O=C(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)ccc1Cl,0,0.37271076,6303 -215543,CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.15002358,17837 -215580,Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,0,0.09970193,21385 -215581,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.12775004,19518 -215582,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC(O)c3ccccc3)ccc12,0,0.21181573,13460 -215585,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.043178063,23337 -215596,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c1oc(=O)c1ccccc12,0,0.18128823,15598 -215608,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CC1,0,0.034868393,23392 -215616,N#Cc1cnc(SCC(=O)N2CCCC2)nc1N,0,0.11649511,20317 -215631,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.0614942,23000 -215662,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,0,0.10803275,20861 -215680,COCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.22214788,12818 -215684,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1,0,0.25608158,10891 -215701,CCOc1ccccc1OCC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.064495735,22929 -215703,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.27104005,10154 -215711,Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.07514317,22554 -215713,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2F)cc(=O)n(C)c1=O,0,0.06842435,22801 -215722,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.28652674,9432 -215732,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1,0,0.24748877,11328 -215736,CCOc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1OCC,0,0.25398806,11006 -215738,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1Cl,0,0.23300655,12131 -215741,Cc1cccc(OCc2occc2C(=O)Nc2cccc(-n3cnnn3)c2)c1,0,0.5363503,2955 -215744,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)ccc12,0,0.3326834,7600 -215750,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(C(F)(F)F)c1,0,0.075082935,22558 -215756,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.15335093,17600 -215769,COc1ccc(-c2csc3ncnc(N4CCN(c5ccc(OC)cc5)CC4)c23)cc1,0,0.84091425,280 -215786,O=C(NC1CCSc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.21601422,13182 -215791,CCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.19080272,14875 -215794,CSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)CCc1ccccc1,0,0.18161091,15578 -215808,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.16672789,16625 -215829,Cc1ccsc1C(=O)N[C@@H](C)c1nnc2ccccn12,0,0.15657702,17366 -215831,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,0,0.08346388,22205 -215849,Cc1c(C)c2ccc(OCC(=O)NCCN3CCOCC3)cc2oc1=O,0,0.15556423,17442 -215860,CSCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.17071432,16342 -215869,COc1cc(SC)ccc1C(=O)N(Cc1ccccc1)c1ccccc1,0,0.5582611,2657 -215870,O=C(Cc1ccsc1)Nc1ccc(Cl)cc1Cl,0,0.33349037,7565 -215902,Cn1c(CNC(=O)CCNC(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.044972535,23315 -215920,CC(C)c1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,1,0.58827966,2282 -215940,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1,0,0.09920605,21406 -215943,COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.0721232,22677 -215952,O=C(NNC(=O)c1ccccc1F)C1=NN(c2ccccc2)C(=O)CC1,0,0.11754393,20248 -215960,Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12,0,0.23453535,12035 -215962,CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1,0,0.17409842,16085 -215979,CC(NC(=O)[C@H](C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)c1ccccc1,0,0.18124218,15601 -216024,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cc(Cl)ccc1Cl)C1CC1,0,0.27885655,9772 -216027,COc1ccc(CC(=O)NC2CCSc3ccccc32)cc1OC,0,0.2725965,10079 -216052,COC(=O)c1c(NC(=O)C(=O)N2CCCC2)sc2c1CC(C)(C)OC2,0,0.23808119,11840 -216056,COc1cccc(NC(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)c1,0,0.64306825,1643 -216079,Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)c1,1,0.51708966,3223 -216084,COc1ccc(CCN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1OC,0,0.14600126,18136 -216090,Cc1cccnc1NC(=O)CCc1c[nH]c2ccccc12,0,0.25722542,10824 -216092,Cc1ccnc(NC(=O)CCc2c[nH]c3ccccc23)c1,0,0.26404816,10463 -216118,Cc1cc(C)cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.16113035,17063 -216119,CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.26168287,10592 -216167,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12,0,0.12245322,19917 -216200,Cc1ccc(C)c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.37003076,6391 -216202,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.21922448,12992 -216205,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.07394853,22621 -216213,CSCC[C@H](NC(=O)c1ccc(Br)o1)c1nnc2ccccn12,0,0.12135619,19990 -216214,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)c2)cc1,0,0.14623734,18117 -216215,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c(C)nc21,0,0.28334105,9570 -216228,CN(C)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.19645835,14465 -216239,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1,0,0.24227536,11627 -216246,O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NC1C=CS(=O)(=O)C1,1,0.6435628,1635 -216250,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.23361792,12097 -216257,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)Nc4ccc(CN5CCOCC5)cc4)ccc23)cc1,0,0.670101,1353 -216260,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.0980571,21471 -216293,CC(=O)c1cccc(NC(=O)NN2CCN(C)CC2)c1,0,0.14315088,18339 -216298,Cc1ccc(NC(=O)Nc2ccon2)cc1,0,0.38882756,5867 -216300,NC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.15332344,17601 -216307,Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1,0,0.41898945,5120 -216314,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1,0,0.5115868,3321 -216333,COc1ccc(/C(C)=N\NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1,0,0.7149685,985 -216348,O=C(Nc1ccccc1F)N1CCc2ccccc2C1,0,0.22218208,12813 -216356,O=C(Nc1ccc([N+](=O)[O-])cc1)Nn1cnnc1,0,0.16157392,17025 -216369,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1,0,0.3578508,6756 -216371,CC/C(=N\NC(=O)C1CCCC1)c1cccc(Br)c1,0,0.28618398,9442 -216377,CN1CCN(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.28830907,9352 -216379,Cc1cccc(NC(=O)NN2CCN(C)CC2)c1C,0,0.15380242,17562 -216382,COc1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)ccc1O,0,0.7696521,613 -216408,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccnc1,0,0.2584914,10750 -216410,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O,0,0.5807394,2362 -216416,COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2c[nH]c3ccccc23)c1,0,0.3789688,6142 -216427,COC(=O)c1sccc1NC(=O)Nc1cc(C)ccc1OC,0,0.29694605,9003 -216431,CCOc1ccc(/C=N/NC(=O)C2CCCC2)c(OCC)c1,0,0.31891593,8113 -216436,Cc1ccc(C(=O)N/N=C\c2ccncc2)s1,0,0.26968378,10222 -216464,CNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.32740587,7780 -216470,O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br,0,0.33949286,7356 -216482,COc1cc(/C=N\NC(C)=O)ccc1OC/C=C/c1ccccc1,0,0.27097747,10157 -216488,COc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O,0,0.85982156,206 -216505,COc1ccc(S(=O)(=O)N/N=C\c2ccccc2F)cc1,0,0.42772284,4939 -216506,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.3772137,6191 -216540,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.2591021,10718 -216558,N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.4474333,4500 -216582,COc1ccc(Cl)cc1NC(=S)N1CC(C)OC(C)C1,0,0.18025637,15674 -216590,COc1ccccc1CNC(=S)NCc1ccc(Cl)cc1,0,0.36794832,6460 -216595,CN1CCN(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.1858279,15251 -216598,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCCC1,0,0.18194988,15543 -216632,COc1ccc(NC(=O)c2csc(C)c2)cc1OC,0,0.22047578,12917 -216636,COc1ccccc1CNC(=O)c1cc2ccccc2oc1=O,0,0.26811057,10271 -216643,O=C(NCc1cccc(Cl)c1)c1ccncc1,0,0.14000912,18570 -216659,O=C(O)Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.2709509,10160 -216670,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1OC,0,0.57356334,2458 -216680,Fc1ccc(NC(=S)Nc2cccc3ccccc23)cc1F,0,0.5283659,3059 -216700,O=C(Nc1ccc(F)cc1)N1CCCCCC1,0,0.1783433,15789 -216704,O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1,0,0.17721395,15865 -216724,CC(=O)N(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.3189518,8111 -216728,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F,0,0.26703647,10317 -216730,Cc1cccc(NC(=O)N2CCCCCC2)c1C,0,0.16354881,16866 -216738,S=C(NCc1ccncc1)Nc1cc(Cl)cc(Cl)c1,0,0.38494486,5952 -216755,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3)c2)cc1,0,0.79111457,522 -216760,Cc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)c(C)c1,0,0.5470653,2806 -216769,CCC(C(=O)Nc1ccon1)c1ccccc1,0,0.23552316,11975 -216773,O=C(c1ccc(Br)s1)N1CCN(c2ccccn2)CC1,0,0.23581624,11959 -216785,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.13486739,18981 -216809,CCc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.2606671,10643 -216813,CCOc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.44766995,4492 -216815,COc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.39664415,5670 -216843,Cc1cccc(NC(=O)NCCCCc2ccccc2)c1,0,0.20857234,13689 -216846,CCOc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.26398787,10467 -216849,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1,0,0.21526459,13224 -216851,COc1cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc(OC)c1,0,0.15745364,17305 -216866,CC(C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.19839203,14349 -216868,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.21447143,13270 -216869,CC(C)c1ccc(NC(=S)N2CCCC2)cc1,0,0.21325608,13357 -216873,COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.20884585,13667 -216882,CCc1ccccc1NC(=O)NNS(=O)(=O)c1cc(C)ccc1C,0,0.18172337,15567 -216891,Cc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.2387528,11798 -216898,Cc1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.39114082,5805 -216911,COc1ccc(NC(=S)NCCc2ccccc2)c(C)c1,0,0.32216075,7980 -216920,O=C(N/N=C\c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,0,0.64895684,1574 -216925,O=C(O)COc1ccccc1/C=N\NC(=O)c1ccc(-c2ccccc2)cc1,0,0.5523227,2729 -216935,C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.71198916,1004 -216936,C/C(=N\NC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1,0,0.5508821,2743 -216955,CC(=O)c1cccc(NC(=O)NC2CCCCCCC2)c1,0,0.16760063,16565 -216964,Cc1ccc(C)c(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1,0,0.82399815,354 -216976,COc1cccc(NC(=S)N2c3ccccc3CC2C)c1,0,0.37492794,6241 -217002,COc1ccccc1NC(=O)NCCc1ccccc1,0,0.13491863,18977 -217029,O=C(COc1ccc(F)cc1F)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.21056889,13545 -217044,Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.7997811,460 -217046,COc1ccc(NC(=O)Nc2ccon2)cc1OC,0,0.2271194,12501 -217058,Cc1ccc(NC(=S)NC(=O)C2CC2)c(C)c1,0,0.16726501,16587 -217065,CCc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(CC)cc3)n2)cc1,0,0.6283169,1823 -217081,O=C(/C=C/c1c(F)cccc1Cl)N1CCOCC1,0,0.33918005,7365 -217094,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,0,0.06484801,22918 -217104,CCc1nnc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)s1,0,0.14786492,17997 -217131,O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.19777124,14376 -217147,CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.119950764,20088 -217166,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.20420238,13960 -217167,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)c(OC)c1,0,0.6583377,1473 -217178,COCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.22912472,12392 -217197,COC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCC2,0,0.4383778,4697 -217214,CCn1cc([N+](=O)[O-])c(C(=O)N2CCCc3ccccc32)n1,0,0.23128909,12242 -217226,COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O,0,0.43395397,4791 -217228,COc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.5737799,2454 -217232,O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(F)cc1F,0,0.61279595,1994 -217237,CC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)Nc1ccccc1F,0,0.3351504,7505 -217271,CC(=O)n1c(-c2ccccc2)c(CO)c2ccccc21,0,0.50981337,3354 -217283,Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12,0,0.20040081,14197 -217287,CN1C(=O)CC(=O)N(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.15303662,17622 -217291,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1,0,0.47663802,3942 -217306,CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.47454438,3980 -217326,Cc1c(C)c2ccc(OC(C)C(=O)NCCN3CCOCC3)c(C)c2oc1=O,0,0.18828894,15053 -217345,COc1cc(C(=O)NCC(=O)N/N=C/c2ccco2)cc(OC)c1OC,0,0.14392768,18291 -217362,Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.15310633,17616 -217371,[N-]=[N+]=NC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.18513298,15310 -217396,COc1ccc(Cl)cc1N1C(=NC(=O)C2CCCCC2)SC2CS(=O)(=O)CC21,0,0.24561526,11434 -217419,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.20591168,13857 -217432,Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1,0,0.22071618,12905 -217446,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.095974356,21567 -217461,Cc1cc(OC(C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.22180805,12843 -217463,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.064904466,22915 -217465,Cn1c(CNC(=O)CNC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.04489694,23317 -217473,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.96192175,5 -217485,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.25316614,11055 -217487,Cc1cc(OCC(=O)Nc2ccccn2)c2c(C)cc(=O)oc2c1,0,0.20430918,13952 -217492,Cc1c(OCC(=O)Nc2cccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.23884943,11795 -217498,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCC3,0,0.18657824,15192 -217513,O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.19765428,14384 -217519,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.55364734,2712 -217523,O=C(O)[C@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O,0,0.2981422,8950 -217536,COc1cc2[nH]c(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(OC)c1OC,0,0.66237646,1435 -217544,CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.1985393,14342 -217546,COc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1OC,0,0.13558899,18915 -217551,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.20549986,13877 -217556,COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C,0,0.5935124,2219 -217564,CN(C)Cc1c(C(=O)N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nnn1-c1nonc1N,0,0.6113572,2015 -217593,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cccc(OC)c3)c(C)nc21,0,0.292765,9179 -217603,COC(=O)c1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,0,0.31911936,8101 -217606,Cc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.29482,9093 -217615,CC(NC(=O)CCNC(=O)N1CCn2c1nc1ccccc12)c1ccccc1,0,0.110993735,20664 -217627,CCN(CC)C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.07167124,22702 -217628,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.12890264,19450 -217630,COC(=O)c1ccc(NS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)cc1,0,0.2953827,9070 -217634,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12,0,0.43833005,4698 -217649,O=S(=O)(c1ccccc1)N1CN(CC2CCCO2)c2nc3ccccc3nc21,0,0.30491757,8682 -217666,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Cl)c1,0,0.081193656,22293 -217672,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.15250707,17651 -217698,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)n[nH]1,0,0.07848378,22412 -217701,CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cc(C)ccc3nc21,0,0.62905186,1808 -217704,Cc1c(OCC(=O)NC2CCN(Cc3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.31598395,8229 -217712,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1,0,0.2502613,11195 -217718,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc2c1C,0,0.08911214,21941 -217719,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCCOc2cccc(C)c2)cc1,0,0.19849645,14344 -217726,C[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.11659055,20309 -217727,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.10353455,21148 -217730,COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1O,0,0.56931,2496 -217738,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.1666059,16634 -217745,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.13559856,18914 -217766,COc1ccc(OC)c(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1,0,0.7405006,788 -217782,CC(NC(=O)[C@H](C)NC(=O)N1CCn2c1nc1ccccc12)c1ccccc1,0,0.23623376,11930 -217784,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@H](Cc1ccccc1)C(=O)O,0,0.21268591,13393 -217785,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(F)cc1,0,0.2870861,9409 -217801,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccccc1,0,0.12288414,19877 -217818,CC(C)CN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1,0,0.074692324,22580 -217822,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1,0,0.21287006,13382 -217829,COc1cccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.04823561,23265 -217844,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.1537305,17568 -217853,COc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O,0,0.12031698,20060 -217864,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccoc3)C2)CC1,0,0.1672137,16592 -217865,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccccn3)C2)CC1,0,0.12863989,19460 -217872,C=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(C)c(C)c2c1=O,0,0.46379867,4175 -217890,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccn[nH]3)CC2)cc1,0,0.13230917,19168 -217894,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc2nsnc12,0,0.16019884,17122 -217896,CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1,0,0.59664404,2185 -217935,COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)cc1OC,0,0.09228253,21765 -217936,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)ncn1,0,0.28079665,9678 -217938,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)no1,0,0.14614801,18123 -217950,O=C(COc1ccccc1Br)N1CCN(C(=O)c2ccco2)CC1,0,0.104445934,21101 -217958,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccc1,0,0.17068112,16348 -217976,CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.22007543,12943 -217990,CC1(C)CC(NC(=O)COc2ccc(Br)cc2Cl)CC(C)(C)N1,0,0.2586498,10739 -217992,O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1F)c1ccco1,0,0.09015448,21876 -217996,Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)NC3=O)cc2)cc1,0,0.5337339,2988 -218021,Cc1cc(C)c2c(CC(=O)NNC(=O)c3ccccc3)coc2c1,0,0.2403073,11728 -218027,Cc1cc(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)no1,0,0.2698234,10211 -218029,Cc1ccc(NC2CCCN(C(=O)c3cccc4nccnc34)C2)cc1C,0,0.52072674,3161 -218031,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.25503737,10941 -218051,Cc1noc(C)c1CCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.33374825,7556 -218059,CC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.03343188,23400 -218082,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.09863907,21440 -218086,COc1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)c(Cl)c1,0,0.4028284,5509 -218089,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3n2)c(OC)c1,0,0.84853077,247 -218095,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.162999,16920 -218102,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.07472399,22576 -218107,COc1ccccc1CNC(=O)CS(=O)(=O)c1ccccc1,0,0.20085211,14174 -218116,CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O,0,0.74511194,770 -218129,CC(C)C1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.098160334,21463 -218133,COc1cccc(C(=O)NNC(=O)/C=C/c2ccccc2)c1,0,0.32810783,7752 -218142,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1OC,0,0.11628115,20330 -218148,Cc1ccc(C(=O)N/N=C\C2CC=CCC2)cc1[N+](=O)[O-],0,0.15625794,17394 -218153,Cc1ccc(C)c(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,0,0.7196172,944 -218158,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)n1,0,0.19534115,14546 -218166,O=C(NNC(=O)C1CC1)c1ccccc1[N+](=O)[O-],0,0.08824077,21981 -218191,CCc1ccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.08492907,22147 -218193,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.3649211,6553 -218218,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1,0,0.4737056,3995 -218232,O=C(CS(=O)(=O)c1ccccc1)N1CCCCC1,0,0.20925893,13634 -218241,CC(=O)Nc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.25241265,11098 -218243,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)c(Cl)c2)cc1,0,0.22885059,12407 -218248,CC(C)n1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.10459525,21090 -218249,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.15652752,17372 -218264,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.11917817,20146 -218265,CN1CCCN(C(=O)c2ccc(Cl)s2)CC1,0,0.1635417,16867 -218302,COc1ccc(NC(=O)C(C)N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.14837249,17963 -218309,CC1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NC2CC2)C1,0,0.19633886,14474 -218334,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.15989634,17143 -218347,CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1,0,0.049817476,23243 -218367,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(F)cc1,0,0.13809507,18711 -218376,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2,0,0.3044135,8701 -218386,Cc1ccc(C)c(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c1,0,0.60855484,2039 -218408,Cc1cccc(NC(=S)N2CCCC2)c1,0,0.16281955,16931 -218417,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.40987578,5323 -218442,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.11436766,20461 -218462,O=C1COc2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2N1,0,0.38970444,5848 -218470,C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.14408423,18279 -218479,COc1ccc(CNC(=O)Cn2nc(C)n3cccc3c2=O)cc1,0,0.1178674,20225 -218485,COc1ccc(NC(=O)NCCCCc2ccccc2)c(OC)c1,0,0.17065074,16350 -218488,CCOc1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.4464773,4523 -218519,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(C(C)=O)cc3)ccc2c1,0,0.40439722,5455 -218555,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)c1C,0,0.41160813,5278 -218565,CCOC(=O)/C=C1\CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.40502605,5438 -218568,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O,0,0.2815006,9647 -218637,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCc2c(C)noc2C)C1,0,0.2053155,13894 -218656,Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.11760568,20243 -218657,CCCN1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(OC)c2)CC1,0,0.06905585,22782 -218658,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccccc3)on2)n1,0,0.34302765,7236 -218659,CSCc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,0,0.1886043,15026 -218677,Cc1ccc(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.12993747,19366 -218689,COc1ccc(NC2CCCN(C(=O)c3ccc(OC)cc3OC)C2)cc1,0,0.27662683,9868 -218692,COc1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1OC,0,0.050040007,23238 -218717,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)c(OC)c1,0,0.056633633,23105 -218723,COc1ccc(N2CCN(C(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2447853,11483 -218733,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCCC2=O)cc1,0,0.32916287,7718 -218742,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1CC1,0,0.07353022,22634 -218743,Cc1nonc1CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.107836954,20875 -218750,O=C(c1ccc(COc2ccc(Cl)cc2Cl)o1)N1CCCC1,0,0.49983615,3514 -218760,CCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cn1,0,0.4107296,5296 -218762,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCOCC1,0,0.04447439,23324 -218763,Cc1ccc(C)c(S(=O)(=O)Nc2cc(C)on2)c1,0,0.22978069,12360 -218800,CC1CCCCN1S(=O)(=O)c1cccc2nonc12,0,0.17190258,16246 -218801,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)cc2=O)cc1,0,0.12525693,19699 -218829,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(Cl)cc2OC)on1,0,0.18600187,15238 -218832,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.14164317,18445 -218851,CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)o1,0,0.123141475,19854 -218852,COc1ccc(OCc2cc(C(=O)N[C@H]3CCCCNC3=O)no2)c(Cl)c1,0,0.32278654,7958 -218880,COc1ccccc1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10384122,21130 -218882,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1,0,0.45352888,4366 -218889,COc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.30726752,8591 -218903,Cc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.16818078,16520 -218906,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)C1CCOC1,0,0.14001317,18569 -218919,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.14187974,18427 -218927,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCOCC1,0,0.07487116,22568 -218938,Cc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1[N+](=O)[O-],0,0.29187503,9209 -218940,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccc(Cl)cc1,0,0.23916094,11785 -218947,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1C,0,0.18456806,15341 -218951,Cc1ccccc1NS(=O)(=O)c1cccc2nonc12,0,0.23916417,11784 -218954,CC(CCc1ccc(O)cc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.23285238,12142 -218959,CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)c1,0,0.20268813,14059 -218962,Cc1ccc(N2CCN(C(=O)C3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1,0,0.34617573,7131 -218967,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.15292259,17626 -218968,O=S(=O)(Nc1ccccc1)c1cccc2nonc12,0,0.23970567,11753 -218978,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2cccc(Cl)c2)C1,0,0.16324243,16898 -219004,CCn1cc(S(=O)(=O)NC(C)c2cc(OC)ccc2OC)cn1,0,0.1828729,15475 -219019,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.1365997,18835 -219021,Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(Br)c1,0,0.15220137,17674 -219024,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccc(F)cc1,0,0.20338112,14016 -219050,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ncccc1O,0,0.37880725,6144 -219065,O=C(NNC(=O)c1ccccc1OCc1ccccc1)c1ccccc1O,0,0.381161,6069 -219066,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OC,0,0.1239628,19794 -219075,Cc1ccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.15180007,17705 -219079,Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1,0,0.1943268,14617 -219097,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCc3cccc(C)c3)cc2)cc1,0,0.68543327,1232 -219116,O=C(CCCc1c[nH]c2ccccc12)Nc1ncccc1O,0,0.2791371,9759 -219118,CC(C)(C)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.13772045,18735 -219131,COc1ccccc1CCNC(=O)c1ccc2nc[nH]c2c1,0,0.14758228,18024 -219142,NC(=O)C1CCN(C(=O)Cc2ccsc2)CC1,0,0.06078424,23019 -219155,Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(O)c1,0,0.2769642,9857 -219161,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccccc2OC)cc1,0,0.7997146,461 -219162,COC(=O)c1ccc2[nH]ccc2c1,0,0.22552355,12597 -219178,Cc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.5924553,2228 -219182,O=C(Cc1ccccc1)NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.06599904,22879 -219185,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CSc1ccc(Cl)cc1,0,0.55794334,2659 -219197,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1C,0,0.43405214,4788 -219200,O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCC1=CCCCC1,0,0.07682885,22482 -219201,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C)n2)c(F)c1,0,0.05051839,23227 -219210,CN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1,0,0.10678855,20960 -219225,Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(N)=O,0,0.10609046,21002 -219229,CSc1ccccc1OCc1cc(C(=O)NCCCn2nc(C)cc2C)no1,0,0.24201967,11644 -219280,O=C(NCc1cccc(F)c1F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.095956616,21568 -219284,COc1ccc(OCc2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.09913712,21412 -219286,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccccc1Cl,0,0.05276078,23183 -219291,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCCN1CCOCC1,0,0.15525183,17470 -219322,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCC2=NNC(=O)CC2)cc1C,0,0.19406049,14635 -219335,CC(=O)c1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.32831144,7746 -219390,C/C(=N/NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.3795332,6119 -219391,CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.40215492,5526 -219407,O=C1CCC(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)=NN1,0,0.110033095,20729 -219416,C=CCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.15354459,17580 -219430,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.20275295,14056 -219432,CC(=O)Nc1cccc(NC(=O)Nc2cccc3ccccc23)c1,0,0.34688655,7109 -219435,CCOc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)cc1,1,0.8786552,143 -219436,COc1ccc(NC(=O)N2CCCCCC2)cc1OC,0,0.07176938,22694 -219442,O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCCC1,0,0.16083449,17085 -219450,Cc1ccc(C(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1Br,0,0.10301446,21176 -219465,CCOC(=O)C(NC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC,0,0.20214051,14092 -219467,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.08421128,22170 -219484,CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.2957069,9052 -219487,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.11048798,20697 -219502,O=C(NCc1ccco1)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.31507093,8260 -219513,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(C)cc2)cc1Br,0,0.17159083,16272 -219527,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC3)c(C)c2oc1=O,0,0.13095598,19280 -219565,CCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1,0,0.11207908,20594 -219609,O=C(Nc1ccon1)Nc1ccc(Cl)cc1Cl,0,0.3950391,5704 -219614,COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.41090438,5292 -219615,CCc1ccccc1NC(=O)NNC(=O)CCc1ccc(OC)cc1,0,0.14555024,18157 -219618,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.5264435,3079 -219630,CC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1,0,0.3140586,8300 -219635,N#CCC(=O)N/N=C\c1cc(Br)ccc1OC/C=C/c1ccccc1,0,0.5369462,2947 -219649,CC(C)Oc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.37837103,6156 -219655,CSc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.17387573,16101 -219664,O=C(NCc1cccnc1)Nc1cccc(C(F)(F)F)c1,0,0.23289159,12138 -219668,O=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1,0,0.13427497,19019 -219689,O=C(Cc1ccc(O)cc1)N/N=C/c1cccs1,0,0.243837,11537 -219694,CCOc1cc(C(=O)NN=C2CCCC2)cc(OCC)c1OCC,1,0.28938928,9319 -219705,C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C1=O,0,0.35240075,6926 -219713,COc1ccc(CCN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.10229176,21220 -219722,CC(C)(C)CN1CCC(Oc2cccc(C(=O)NCCCOc3cccnc3)c2)CC1,0,0.22414081,12703 -219725,CCOC(=O)C1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1,0,0.06403895,22944 -219733,COc1ccc(Cl)cc1NC(=O)NN1CCN(C)CC1,0,0.1680187,16534 -219743,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1cccnc1,0,0.14799485,17983 -219745,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.22193407,12835 -219754,Cc1ccc(/C=C/C(=O)NN2CCN(C)CC2)cc1,0,0.39990908,5594 -219765,CC(=O)c1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.20364341,13992 -219772,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccncc1,0,0.08114001,22295 -219773,Cn1cccc1C(=O)NCC1CCCCC1,0,0.20811796,13718 -219777,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.41588098,5185 -219787,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCCc2ccccc2)cc1,0,0.13982506,18585 -219795,CNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1795734,15711 -219796,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(O)cc1,0,0.68572587,1228 -219801,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1O,0,0.8178441,385 -219804,COc1ccc(OC)c(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)c1,0,0.716372,971 -219821,CCOc1ccc(OCCCC(=O)NCCOc2ccccc2OC)cc1,0,0.11870675,20184 -219826,O=C(NCC1CCCO1)c1cc(Br)c(Br)s1,0,0.19355643,14676 -219837,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.3008713,8845 -219850,Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)C(C)C)cc1,0,0.19352691,14678 -219854,O=C(c1[nH]ncc1[N+](=O)[O-])N1CCOCC1,0,0.07166554,22703 -219857,COc1ccc(CCN2CC(C(=O)NCCN3CCNC3=O)CCC2=O)cc1,0,0.09297353,21730 -219870,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1Br,1,0.35913876,6707 -219882,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)c1,0,0.2031697,14035 -219895,CC(C)(C)C1CCC(C(=O)NCC(c2cccs2)N2CCOCC2)CC1,0,0.13776343,18732 -219901,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC(C)(C)N1,0,0.08593059,22093 -219904,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC,0,0.04898503,23251 -219915,CCCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)cs1,0,0.25987566,10685 -219925,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(F)cc3)ccc2c1,0,0.54170257,2887 -219945,CCc1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc12,0,0.15514979,17478 -219948,COc1ccccc1NC(=O)C(C)OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.08184737,22259 -219961,COc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)sc2c1,0,0.49624524,3567 -219963,CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.20858409,13686 -219994,CCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10867335,20829 -220021,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.04432257,23325 -220075,Cc1ccc(C(=O)C(C)OC(=O)Cn2c(C)csc2=O)cc1,0,0.17646287,15917 -220076,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.052579578,23188 -220095,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.05908914,23055 -220098,O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1[N+](=O)[O-],0,0.36431897,6572 -220120,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)Cc2c(C)nc3ccccc3c2C)c(=O)[nH]c1=O,0,0.03451788,23394 -220145,O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,0,0.14875028,17939 -220150,CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1,0,0.1797948,15700 -220166,CC(C)Oc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.1304211,19323 -220184,CC(C)CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15112588,17749 -220185,CCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.052445866,23191 -220193,CC1CN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC(C)O1,0,0.21106288,13506 -220258,COc1cccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c1,0,0.19788925,14369 -220304,Cc1noc(C)c1COc1ccc(C(=O)Nc2ccccn2)cc1,0,0.44924533,4460 -220309,Cc1cc(C)n(CC(=O)NNC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.09007521,21880 -220314,Cc1cc2occ(CC(=O)NNC(=O)c3ccccc3F)c2cc1C,0,0.38554576,5944 -220372,COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1OC,0,0.17025067,16372 -220373,Cc1ccc(Cl)cc1NC(=O)NCc1ccccn1,0,0.17433354,16059 -220382,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCC(C(F)(F)F)C1,0,0.074467205,22590 -220399,COc1cc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(OC)cc1Cl,0,0.15727511,17321 -220400,CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccccc1,0,0.21185733,13454 -220427,CC(=O)NC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.092009015,21780 -220429,Nc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n[nH]1,0,0.32391268,7914 -220451,COc1cc(NC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)cc(OC)c1,0,0.21117756,13498 -220458,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.06687804,22855 -220477,C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=C(OC)C1=O,0,0.21642302,13152 -220508,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2N)n[nH]1,0,0.09824108,21460 -220532,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(F)c2)c1,0,0.23367101,12094 -220542,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.14801265,17981 -220548,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c1,0,0.5576695,2663 -220556,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.15179633,17706 -220557,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)cc3c2C1,0,0.47844964,3908 -220567,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.14986214,17854 -220580,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.28652266,9433 -220588,COc1ccccc1CNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2770035,9856 -220590,Cc1ccc(NCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.1759422,15952 -220592,O=C(NCC(=O)N1CCCCC1)c1ccc(Br)o1,0,0.08052634,22315 -220599,O=C(Nc1ncccc1Cl)c1cc2ccccc2o1,0,0.38605955,5928 -220614,Cc1ccc(C)c(N2N=C(C(=O)Nc3ccccc3N3CCCC3)CCC2=O)c1,1,0.25346547,11044 -220617,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1,0,0.19750555,14391 -220618,Cn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1,0,0.114077106,20482 -220619,CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.051485255,23208 -220687,COc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.14415959,18270 -220693,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.14046852,18523 -220695,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1,0,0.12720999,19556 -220700,CCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.06954821,22763 -220733,CC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.1292726,19423 -220742,O=C(CSc1ncccn1)NNC(=O)c1ccccc1,0,0.048640385,23259 -220744,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cnccn1,0,0.08992679,21894 -220751,CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)c1,0,0.17069435,16346 -220760,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)c(OC)c1,0,0.34992477,7001 -220765,O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15847674,17232 -220786,Cc1ccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.094390154,21658 -220790,CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.30068424,8849 -220791,CCCCC(CC)C(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.4628252,4186 -220811,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,0,0.14499685,18202 -220816,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)cc1,0,0.19664294,14450 -220817,CC(Oc1ccccc1F)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl,0,0.04886545,23256 -220819,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1,0,0.22625276,12555 -220831,O=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12936242,19415 -220839,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1-c1ccc2c(c1)OCO2,0,0.63832253,1703 -220840,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccs2)c1-c1ccc2c(c1)OCO2,0,0.48796675,3719 -220857,O=C(CNC(=O)c1ccc(Br)o1)NCCc1ccc(F)cc1,0,0.107594624,20896 -220859,COc1ccc(CCNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1OC,0,0.12559381,19662 -220861,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.19510897,14564 -220865,Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccccn2)cc1C,0,0.21017621,13574 -220877,Cc1cnc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.2465565,11380 -220888,COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1OC,0,0.075956956,22520 -220901,Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)oc2ccccc12,0,0.3706161,6374 -220911,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccccc1C,0,0.08532601,22125 -220921,O=C(OCc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.45770383,4286 -220933,Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.5810837,2355 -220947,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccco2)c(OC)c1,0,0.11744282,20258 -220951,COc1ccc(CC(=O)NCC(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.22660807,12536 -220974,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.29252332,9186 -220982,CC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1,0,0.09603955,21566 -220991,CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3CCCC3)CC2)s1,0,0.13135006,19249 -220992,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(O)c3ccccc3)c12,0,0.17642167,15920 -221009,CSCC[C@H](NS(=O)(=O)c1ccc(C(C)=O)cc1)c1nnc2ccccn12,0,0.13864061,18668 -221021,COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1OC,0,0.10545373,21038 -221022,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.14742985,18037 -221051,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.19717194,14418 -221056,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1,0,0.5059877,3414 -221058,Cc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c(C)c1,0,0.16600138,16688 -221065,Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.22293128,12761 -221066,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1,0,0.29556012,9061 -221076,Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c(C)c1,0,0.20033817,14202 -221077,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.13205634,19199 -221089,Cc1c(C)c2c(OCC(=O)NCc3ccncc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.2913913,9228 -221092,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4)ccc3N3CCCC32)C1=O,0,0.22495128,12644 -221134,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.15892515,17205 -221144,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.18748058,15114 -221151,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12,0,0.35863006,6725 -221155,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.18932457,14983 -221162,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(Cl)cc1,0,0.36038566,6675 -221167,COc1ccc(-c2nonc2NC(=O)c2oc3ccccc3c2C)cc1OC,0,0.6786952,1283 -221170,Cc1cc(OC(C)C(=O)NCCc2c[nH]c3ccccc23)c2c(C)cc(=O)oc2c1,0,0.48862883,3704 -221172,C[C@@H](C(=O)NCc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.31191808,8393 -221174,COc1cccc(-c2c(C(=O)N/N=C(\C)COc3ccccc3)nnn2-c2nonc2N)c1,0,0.3395269,7352 -221186,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1F,0,0.27531484,9935 -221195,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.09697402,21524 -221196,Cc1cccc(N2CCN(C(=O)COc3cc4oc(=O)cc(C)c4cc3Cl)CC2)c1C,0,0.5418738,2885 -221199,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cc(OC)ccc3OC)c(C)nc21,0,0.36736697,6473 -221205,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)[C@]31C,0,0.2895307,9312 -221207,COc1ccc(/C(C)=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c(OC)c1,0,0.23958506,11758 -221215,CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1,0,0.109550506,20765 -221225,CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.04896586,23253 -221230,Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c(C)c3cc12,0,0.21197303,13445 -221231,Cc1c(CCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.15845928,17234 -221233,CCOC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21,0,0.2324189,12175 -221241,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.3498001,7006 -221247,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NC3CCCCC3)CC2=O)cc1,0,0.093132704,21721 -221259,COc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2ccc(OC)c3OC)cc1Cl,0,0.18737844,15121 -221270,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)c1,0,0.26283097,10534 -221290,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)O,0,0.097133,21509 -221295,Cc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.121918485,19957 -221297,CN(Cc1c(C(=O)N/N=C/c2c(F)cccc2Cl)nnn1-c1nonc1N)c1ccccc1,0,0.66146404,1444 -221301,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c(C)c1,0,0.09312486,21723 -221304,C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O,0,0.2630781,10526 -221334,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCN4CCCC4=O)c(C)c32)c1C,0,0.18833376,15052 -221337,Cc1c(C)c2c(OCC(=O)NCc3ccccn3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.21208762,13435 -221365,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.14377773,18298 -221373,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.048734322,23257 -221387,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.14737776,18045 -221395,CCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)ccc12,0,0.111791894,20611 -221398,O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)Nc1cccc(Cl)c1,1,0.46990943,4072 -221404,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)cc1,0,0.3855589,5943 -221419,COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.22685313,12516 -221420,CC(C)(C)c1cc(CCC(=O)NCc2ccncc2)cc(C(C)(C)C)c1O,0,0.44078884,4642 -221421,Cc1ccc(C(=O)N=c2sccn2C)cc1C,0,0.289658,9304 -221422,COCC(C)n1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.2623776,10553 -221426,Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2cc(Cl)c(N)c(Cl)c2)cs1,1,0.5399752,2906 -221437,Cc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCC3,0,0.22530875,12612 -221448,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1,0,0.09710026,21512 -221455,COc1cc(NC(=O)COc2cc(C)cc3oc(=O)c(C)c(C)c23)cc(OC)c1OC,0,0.39894316,5619 -221459,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.06117499,23013 -221471,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)C(C)C)CC1,0,0.0743918,22595 -221487,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3nccs3)no2)c1,0,0.22313009,12750 -221498,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C,0,0.24864152,11265 -221504,C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S,0,0.8934137,106 -221507,c1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.41163665,5277 -221512,NC(=O)c1[nH]cnc1N,0,0.16278432,16934 -221527,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0,0.21419461,13289 -221533,CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1[N+](=O)[O-],0,0.24044912,11724 -221534,COc1ccccc1C(=O)NCC(=O)N=Nc1c(O)n(C(C)C)c2ccccc12,0,0.34536284,7157 -221536,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.21111572,13501 -221539,COc1ccc(NC(=O)CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.15130714,17739 -221542,CCn1c(O)c(N=NC(=O)CNC(=O)c2ccccc2F)c2ccccc21,0,0.4094768,5333 -221546,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1(c2ccccc2)CC1,0,0.11144132,20631 -221553,O=C(CSc1ncccn1)NCC1CCCO1,0,0.09137405,21816 -221558,Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)no1,0,0.20049575,14189 -221574,O=C(O)c1cc(S(=O)(=O)N2CC3CC3C2C(=O)O)c(Cl)cc1Cl,0,0.12164034,19978 -221581,Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(F)cc2)cc1,1,0.5900027,2264 -221583,COc1ccsc1C(=O)NCCN1CCOCC1,0,0.13100185,19277 -221590,CN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2)CC1,0,0.3757582,6218 -221604,O=C(c1ccccc1)C1CCN(C(=O)c2ccco2)CC1,0,0.13934799,18618 -221608,O=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.12725101,19552 -221613,COc1ccc(OC)c(S(=O)(=O)CC(O)CS(=O)(=O)c2ccccc2)c1,0,0.3426482,7249 -221619,COc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1,0,0.22696249,12509 -221620,N/C(=N\OC(=O)c1ccccc1)c1ccn[nH]1,0,0.12783708,19512 -221622,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)Nc1ccccc1,0,0.074633606,22582 -221632,Cc1cc(NC(=O)c2ccno2)no1,0,0.16056515,17096 -221642,COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1nc(C)nc(C)n1,0,0.45051184,4434 -221653,O=C(O)CC(CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.108021654,20863 -221662,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.17475723,16030 -221667,CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.19526035,14551 -221672,CC(=O)N(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.24571334,11430 -221681,Cc1onc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)c1Br,0,0.49318665,3618 -221691,Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.43469706,4776 -221693,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.09205599,21778 -221699,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)ccc1O,0,0.5150053,3269 -221723,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccccc3OC)nnn2-c2nonc2N)cc1,0,0.59612936,2197 -221725,O=C(O)[C@@H]1CCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.11233063,20580 -221737,O=C(c1ccc(F)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.079902485,22346 -221739,CCc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc12,0,0.107414044,20911 -221774,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c(OC)c1,0,0.76880676,621 -221781,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.41257823,5253 -221783,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Br)c2)no1,1,0.8675172,173 -221786,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1,1,0.54469854,2843 -221794,COc1ccccc1OCC(=O)Nc1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.27741304,9837 -221814,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1c(F)cccc1F,0,0.15621804,17397 -221851,Cc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.3432412,7228 -221865,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.12105978,20005 -221891,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,0,0.16835651,16508 -221898,CC[C@@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.12161259,19981 -221899,C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,0,0.30746627,8586 -221900,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.21184945,13456 -221902,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1,0,0.11878452,20177 -221951,CC(C)CN1CCN=C1Nc1ccccc1,0,0.21106789,13505 -221967,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21,0,0.20788105,13737 -221972,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1,0,0.62959814,1801 -221986,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1,0,0.35141745,6953 -221999,CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.3047261,8687 -222005,COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.30957472,8496 -222031,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.8048029,436 -222041,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.34375197,7207 -222047,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(O)c(OC)c1,0,0.10517842,21058 -222058,Cc1noc(C)c1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.10213704,21230 -222110,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nsnc2c1,0,0.22249044,12793 -222119,CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1,0,0.21847181,13032 -222121,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(F)cc3)c2c1,0,0.21057574,13542 -222123,Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.18096417,15622 -222139,Cc1ccc(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)o1,0,0.34853774,7047 -222148,CCOc1cc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O,0,0.14929679,17904 -222156,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0,0.41018578,5315 -222174,CN(C)c1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1,0,0.24193443,11649 -222177,CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12,0,0.12048789,20044 -222194,CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1Cl,0,0.10487013,21075 -222195,COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC,0,0.58815026,2283 -222228,O=C(Oc1c(Br)cc(C(=S)N2CCOCC2)cc1Br)c1ccc(Cl)cc1,0,0.5754177,2426 -222246,CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCO2,0,0.2896357,9305 -222252,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,0,0.56286025,2587 -222255,C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.19966692,14257 -222265,CCCC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.10825451,20843 -222267,COc1ccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.15721051,17325 -222274,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.10935578,20785 -222279,O=C(Nc1ccc(F)c(F)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15578164,17420 -222282,COc1cc(C(=O)NCCN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.3848581,5957 -222311,O=C1CCC(C(=O)O)N1,0,0.10688116,20950 -222321,CC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1,0,0.21732718,13103 -222323,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c([N+](=O)[O-])c1,0,0.35730165,6773 -222341,CNC(=O)OCc1cccc(COC(=O)NC)n1,0,0.16795248,16538 -222345,O=C(O)[C@H]1CN(C/C=C/P(=O)(O)O)CCN1,0,0.24805386,11292 -222348,O=C(O)/C=C/C(=O)O,0,0.38430652,5975 -222355,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0,0.16769074,16557 -222360,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,0,0.54765636,2799 -222366,CC[N+](CC)(CC)COc1ccc(/C=C/c2ccccc2)cc1,0,0.7568067,699 -222367,CC12NC(Cc3ccccc31)c1ccccc12,0,0.368749,6430 -222375,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0,0.16315804,16908 -222399,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0,0.12048852,20043 -222429,c1ccc(CNCCNCc2ccccc2)cc1,0,0.33114335,7649 -222448,CCCCCN(C)CC[C@@](O)(P(=O)([O-])O)P(=O)(O)O,0,0.23375556,12085 -222482,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-],0,0.118756145,20181 -222520,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1,0.031802956,23409 -222541,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0,0.39576605,5687 -222552,Nc1ccncc1N,0,0.20372206,13984 -222571,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,0.8666457,176 -222573,CCN(CC)CCOC(=O)c1cccnc1,0,0.22487164,12653 -222606,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0,0.45363602,4362 -222670,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5[C@H]2[C@H]3C[C@H]46,0,0.3663063,6507 -222671,O=C(O)CC(O)C(=O)O,0,0.1376278,18746 -222699,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,1,0.542506,2873 -222702,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0,0.5419084,2884 -222737,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,0,0.15500994,17488 -222740,O=C([O-])c1ccccc1[O-],0,0.1936835,14668 -222767,COC(=O)CCC[N+](C)(C)C,0,0.2279973,12455 -222771,CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.24769889,11316 -222772,O=C(CCc1ccccc1)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.19574425,14515 -222776,Cc1cccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.17160307,16268 -222802,CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.14554247,18159 -222804,CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O,0,0.71904826,950 -222812,COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCCCC4)c32)cc1,0,0.50079083,3494 -222815,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1,0,0.64078087,1673 -222823,COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1,0,0.48132545,3853 -222825,CC1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C(N)=O)c2C1,0,0.2105603,13546 -222826,Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.18579605,15254 -222828,CCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)cc2)s1,0,0.14950597,17884 -222829,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1,0,0.10636604,20980 -222831,CC(C)c1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.3339598,7549 -222834,CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.11287891,20548 -222849,O=C(c1ccc2ncsc2c1)N1CCCCC1,0,0.209889,13590 -222854,COc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC,0,0.15654969,17370 -222867,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1C,0,0.29929835,8896 -222872,CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.40360948,5484 -222904,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)C1,0,0.30655187,8621 -222905,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1,0,0.38876584,5869 -222929,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1,0,0.33714837,7431 -222942,O=C(CSc1nc(-c2ccccc2)ns1)NCC1CCCO1,0,0.17641598,15922 -222952,CCOC(=O)c1ccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.14262973,18377 -222956,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.30989054,8478 -222969,COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.3876078,5895 -222979,COc1ccccc1NC(=O)c1ccc(CSc2ccccc2)o1,0,0.4310909,4861 -222982,CC(SC1=NCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.2885727,9337 -222984,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1cc([N+](=O)[O-])ccc1O,0,0.5938923,2218 -222997,COc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC,1,0.7171528,967 -223003,O=c1[nH]cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1,0,0.26599592,10369 -223018,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)no1,0,0.16230144,16975 -223021,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC1CCCCC1,0,0.13698363,18802 -223026,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3)co2)CC1,0,0.26896656,10243 -223032,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.33916378,7366 -223058,Cc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)cc1,0,0.0931286,21722 -223064,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(F)c1,0,0.13276714,19143 -223068,CC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.14862779,17944 -223092,CCN(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.18774903,15084 -223102,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)CC1,0,0.15463153,17512 -223110,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1,0,0.7322034,845 -223113,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,0,0.13424996,19024 -223116,O=C(C1COc2ccccc2O1)N1CCN(c2nc3ccccc3s2)CC1,0,0.46223298,4200 -223118,COc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.33790687,7410 -223119,CCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.19669747,14448 -223136,O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.17774837,15830 -223147,Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.3239185,7912 -223150,Cc1cc(C)cc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1,0,0.43894663,4682 -223159,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,0,0.12990813,19368 -223164,Cc1ccccc1NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.30401215,8719 -223170,Cc1ccccc1NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.2564977,10868 -223197,CC(=O)Nc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)cc1,0,0.5212588,3154 -223206,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C(=O)N2CCN(C)CC2)cc1,0,0.11724246,20270 -223213,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.09652689,21538 -223222,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.12410709,19782 -223237,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1,1,0.49804884,3539 -223239,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1Cl,0,0.5100034,3348 -223251,COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)C3)cc1,0,0.32123286,8014 -223256,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccco1,0,0.34339893,7221 -223262,Cc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1,0,0.5005339,3500 -223292,CCCn1ccc2c(OCC(=O)Nc3ccc(NC(C)=O)cc3)cccc2c1=O,0,0.19961202,14260 -223293,O=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O,0,0.19491805,14580 -223301,COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NC4CCCC4)co3)CC2)cc1,0,0.14476536,18223 -223302,Cc1ccc(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)cc1,0,0.29833183,8942 -223313,CC(=O)Nc1cccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1,0,0.18393874,15396 -223350,CCCCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.124416985,19757 -223364,Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccccc2F)c1,0,0.2749667,9955 -223368,Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1[N+](=O)[O-],0,0.39358908,5739 -223387,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,0,0.62977016,1798 -223401,Cc1ccc(C)c(-c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)o2)c1,0,0.4417853,4615 -223406,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.14338788,18323 -223415,COc1cccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.08635797,22075 -223421,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.06989057,22750 -223425,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.09520261,21609 -223436,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,0,0.2810276,9670 -223442,Cc1csc2nc(O)c(C(=O)NC3CCCCC3)c(=O)n12,0,0.26094165,10631 -223448,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1,0,0.34156966,7285 -223459,COC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.43695647,4731 -223463,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2n1,0,0.25539765,10924 -223473,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,0,0.38471925,5962 -223478,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3cccc(OC)c3)cs2)cc1,0,0.15357396,17576 -223484,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.2578265,10785 -223492,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccccn1,0,0.12740627,19538 -223498,O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.113442056,20513 -223514,COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.11549252,20388 -223521,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1,0,0.10206775,21234 -223532,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1C,0,0.7025942,1081 -223533,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1,0,0.51168835,3319 -223537,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.09187547,21787 -223548,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.67215264,1338 -223562,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(OC)cc4s3)cc2)CC1,0,0.3371799,7430 -223566,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(F)cc3s2)cc1,0,0.79780847,471 -223570,CCOc1cccc2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc12,1,0.7206141,935 -223571,N#Cc1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.37084317,6365 -223574,Cc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.07897864,22385 -223576,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c(OC)c1,0,0.104854725,21076 -223582,COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.1206565,20034 -223587,Cc1ccc(N2CC(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1C,0,0.23693268,11899 -223589,O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)OCO2,0,0.5190144,3188 -223594,CCCn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21,0,0.4531062,4377 -223600,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3Cl)nnc2n1,0,0.17336509,16140 -223614,O=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,1,0.2069646,13795 -223615,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccccc2)cc1,0,0.23155406,12222 -223616,O=C(NCc1n[nH]c(=O)c2ccccc12)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20901045,13656 -223618,COc1ccc(F)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.22293016,12762 -223619,O=C(NCC1CCCN1S(=O)(=O)c1ccccc1)c1cccc(Cl)c1,0,0.15754011,17299 -223638,COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.20320752,14034 -223647,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1,0,0.093355335,21713 -223652,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.21791619,13067 -223674,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1,0,0.10997117,20731 -223675,Cc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1C,0,0.13004456,19356 -223677,COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)n2N)c1,0,0.123052545,19867 -223682,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.23357123,12100 -223687,Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nncc1=O,0,0.17254697,16202 -223696,COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1,0,0.4474503,4499 -223728,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12,1,0.896295,102 -223731,CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.16211626,16989 -223754,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)c1,0,0.12605694,19627 -223761,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.11263062,20565 -223764,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.18440886,15352 -223767,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.20748183,13766 -223776,COc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.29557443,9060 -223794,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1,0,0.16009246,17131 -223804,COc1ccc(-n2ccnc(SCC(=O)NCc3ccc(C)cc3)c2=O)cc1Cl,0,0.35172445,6942 -223806,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1C,0,0.23036009,12314 -223819,COCCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.26460323,10430 -223831,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C,0,0.14063175,18511 -223837,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(Cl)cc2s1,0,0.6808092,1262 -223845,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc1,1,0.8594562,209 -223848,COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12,0,0.84494364,263 -223868,COc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.18298438,15461 -223878,CCc1nnc(NC(=O)CSc2nncc(=O)n2N)s1,0,0.13167173,19221 -223880,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.1907001,14882 -223891,CC(C)CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.13517188,18947 -223899,COc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1OC,0,0.12983906,19374 -223900,CCOc1ccc(-n2ccnc(SCC(=O)NCc3cccc(OC)c3)c2=O)cc1,0,0.2054631,13883 -223915,CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.15108833,17752 -223916,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1C,0,0.16337238,16880 -223918,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.3488416,7034 -223941,COc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.21600804,13183 -223942,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1,0,0.1837313,15414 -223963,O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21,0,0.19223015,14768 -223965,CCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1,0,0.13417438,19031 -223983,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1,0,0.33519933,7501 -223996,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccco3)CC2)cc1,0,0.16468364,16788 -224000,O=C(Cc1ccc(F)cc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.22911575,12393 -224013,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)c(C)c1,0,0.118779995,20178 -224014,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.10653722,20974 -224030,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(F)c(F)c1,0,0.20950134,13612 -224081,CN(C)CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.14738089,18042 -224091,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.419136,5116 -224098,O=C1CC2(CCN(C(=O)COc3ccc(Cl)cc3)CC2)Oc2ccccc21,0,0.18512774,15311 -224099,Cc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1,0,0.13289256,19131 -224112,O=C(Cc1cccs1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.2651575,10404 -224115,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14127508,18470 -224127,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccccc1F,0,0.06060714,23024 -224134,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21)C(C)C,0,0.12236494,19922 -224145,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1C,0,0.16237122,16966 -224169,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(F)c1,0,0.16195785,16998 -224172,CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCCC2,0,0.18981288,14953 -224173,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2,0,0.13301039,19125 -224190,O=C(Nc1nnc(SCCN2CCOCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.096809186,21529 -224192,COc1ccc(C(=O)NCCS(=O)(=O)NC(C)c2ccccc2)cc1,0,0.11147506,20628 -224208,Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c(C)c1,0,0.0986527,21439 -224217,CN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3,0,0.47721896,3930 -224218,CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3,0,0.41635048,5170 -224233,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)c1,0,0.2043981,13951 -224237,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33769906,7418 -224276,COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC,0,0.093597814,21697 -224278,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2ccccc21,0,0.03308385,23402 -224291,COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,0,0.2195198,12975 -224294,CN(C)CCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCCC2,0,0.15529297,17464 -224297,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCCC3)cc1,0,0.17334889,16141 -224301,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2N)c1,0,0.590045,2262 -224315,Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1,0,0.09356809,21702 -224322,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.13825995,18702 -224329,O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.10591771,21008 -224334,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.07293854,22653 -224371,COc1cccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)c1,0,0.22796617,12458 -224405,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CC(C)OC(C)C2)c2ccccc21,0,0.0662296,22874 -224410,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccccc1,0,0.061215773,23010 -224428,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C)c3C)nc1=O)CCC2,0,0.1632924,16889 -224437,Cc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.18307963,15455 -224456,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1F,0,0.15001221,17840 -224459,O=C(NCCS(=O)(=O)NCc1ccccc1)c1ccc2c(c1)OCO2,0,0.11261042,20567 -224461,O=C(CSc1nnc(-c2cccnc2)o1)Nc1nccs1,0,0.09788584,21476 -224486,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2c1,0,0.508825,3371 -224492,Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCc1ccccn1,0,0.23954782,11761 -224497,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.09485466,21628 -224501,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1cccc2ccccc12,0,0.5120144,3315 -224510,CN(C(=O)C1CCCCC1)C1(C)CCS(=O)(=O)C1,0,0.10897776,20808 -224521,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1C,0,0.21241069,13410 -224532,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1F,0,0.20544651,13886 -224547,Cc1c(C)n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2[nH]c1=O,0,0.2176995,13082 -224624,CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1(C)CCS(=O)(=O)C1,0,0.31422752,8294 -224631,COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)o2)cc(OC)c1OC,0,0.5457373,2830 -224641,Cc1c(C)n2c(SCC(=O)N3CC(C)OC(C)C3)nnc2[nH]c1=O,0,0.0981589,21464 -224675,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCC2)c1,0,0.10336343,21157 -224676,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)CC1,0,0.074705064,22577 -224683,CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.30585775,8646 -224684,Cc1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCN(C)CC2)cc1,0,0.23209174,12199 -224690,O=C(NCCCO)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.4195293,5112 -224698,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,1,0.23205663,12203 -224703,Cn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SCC2,0,0.039674763,23366 -224712,Cc1ccccc1-n1ccnc1SCC(=O)NCC1CCCO1,0,0.11189451,20604 -224714,Cc1cc(C)cc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.15355039,17578 -224715,CC(C)c1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.25670275,10855 -224725,CCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.0749471,22564 -224729,CN(C(=O)COc1ccc(Cl)cc1Cl)C1(C)CCS(=O)(=O)C1,0,0.12268456,19892 -224756,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2ccccc2c1,0,0.529265,3044 -224760,Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C,0,0.15853071,17231 -224783,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCC2)c1,0,0.119223416,20142 -224796,COc1cccc(C(=O)NCCS(=O)(=O)N2CCC(C)CC2)c1,0,0.17067125,16349 -224804,Cc1cc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)no1,0,0.106729366,20963 -224807,CN1CCN(C(CNC(=O)C(=O)NC2CCCC2)c2ccc(F)cc2)CC1,0,0.14645879,18101 -224813,CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.4477142,4488 -224823,O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1,0,0.09911949,21414 -224838,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCC1CCCO1,0,0.10799197,20865 -224843,CC1CCN(C(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.12346504,19837 -224846,Cc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc(=O)n2c1,0,0.22689849,12513 -224854,Cc1ccn2c(=O)nc(SCC(=O)N3CCCC3)nc2c1,0,0.100053005,21363 -224866,O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11261988,20566 -224882,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1,0,0.08579556,22101 -224886,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccccc1Cl,0,0.103390105,21155 -224887,Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.25414294,10996 -224896,CC1CN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC(C)O1,0,0.03295183,23405 -224934,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.25895438,10724 -224951,COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1,0,0.23240767,12177 -224966,COc1ccc(CCNC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1OC,0,0.11354949,20508 -224971,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc(=O)n2c1,0,0.2536149,11033 -224993,Cc1ccc(NC(=O)c2cnc(SCC(=O)c3ccccc3)n(C)c2=O)cc1,0,0.28481406,9508 -225013,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.198467,14347 -225016,O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1,1,0.44275737,4589 -225021,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.1545287,17522 -225026,CN1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1,0,0.20955469,13608 -225036,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)cc1,0,0.23700358,11895 -225043,O=C1CCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2N1CC3,0,0.2047894,13931 -225048,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1,0,0.28527546,9487 -225053,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCCC(C)C)CC3)cc1,0,0.073114924,22650 -225059,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)cc1,0,0.24674118,11372 -225074,Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1C,0,0.16711372,16605 -225086,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1C(F)(F)F,0,0.27370837,10013 -225166,Cc1c[n+]([O-])ccc1Oc1ccc([N+](=O)[O-])cc1,0,0.39552283,5694 -225189,Oc1ccc[n+](CC(O)c2ccccc2)c1,0,0.2212603,12874 -225190,[O-][n+]1c2ccccc2cc2ccccc21,1,0.47155833,4035 -225197,O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1,1,0.9871043,1 -225202,Cc1ccccc1C[n+]1cccc2ccccc21,0,0.30370504,8722 -225240,C=CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1,0,0.3772874,6188 -225242,C=CCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.3213896,8007 -225248,Cc1cc(NC(=O)c2cccc(Cl)c2)n[nH]1,0,0.20198594,14101 -225258,COc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)C(C)C(=O)N5CCC4)CC2)cc1,0,0.3118347,8399 -225260,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Br)o1,0,0.24629734,11402 -225270,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.1863342,15214 -225272,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.27151647,10133 -225275,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.21360464,13334 -225277,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.28387922,9549 -225300,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1,0,0.06320006,22963 -225318,CC1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1,0,0.2084042,13699 -225327,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.12299654,19872 -225341,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.15429305,17531 -225344,Cc1ccc(S(=O)(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1,0,0.12531377,19695 -225356,COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O,0,0.6235472,1870 -225371,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccco1,0,0.23064975,12294 -225383,NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.14961664,17870 -225384,Cc1c(S(=O)(=O)N(C)C2CCCCC2)c(=O)n(C)c(=O)n1C,0,0.164689,16787 -225389,Cc1c(S(=O)(=O)N2CCCCC2)c(=O)n(C)c(=O)n1C,0,0.15437263,17529 -225402,COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1C,0,0.43825924,4700 -225424,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.064550005,22927 -225441,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1,0,0.26692787,10321 -225442,Cc1cc(C)c2sc(NC(=O)C3=COCCO3)nc2c1,0,0.5956892,2200 -225449,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1,0,0.13736974,18767 -225451,CC1CC(C)CN(C(=O)CCn2c(=O)oc3ccccc32)C1,0,0.124459766,19752 -225460,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)c1,0,0.59573925,2199 -225468,CCCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC,0,0.622102,1896 -225489,O=C(COc1ccc(Br)cc1Br)NC1CCS(=O)(=O)C1,0,0.1768351,15886 -225491,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1,0,0.06643617,22868 -225493,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCC1CCCO1,0,0.0754753,22536 -225514,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)cc1,0,0.39443275,5722 -225527,Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O,0,0.1259671,19638 -225528,COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.102056965,21236 -225546,COc1ccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1,0,0.107516766,20903 -225549,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1C,0,0.20697972,13792 -225575,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1,0,0.05966873,23043 -225580,COc1ccc(C(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.40110758,5562 -225584,O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1ccccc1,0,0.11370608,20502 -225593,Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)N2CCN(C)CC2)cc1,0,0.14987592,17852 -225629,CCOC(=O)N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.13224499,19176 -225631,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.0998919,21373 -225632,COc1ccccc1CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(C)ccc1C,0,0.12362322,19821 -225645,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC,0,0.12104933,20006 -225654,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1OC,0,0.25816944,10768 -225680,CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.5453579,2835 -225685,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCCC2,0,0.16262835,16945 -225690,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl,0,0.5742066,2448 -225701,COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC,0,0.73430115,830 -225727,O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2,0,0.116547786,20315 -225744,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.17810404,15804 -225753,O=C1CC2(CCN(C(=O)c3ccccc3Cl)CC2)Oc2ccccc21,0,0.18013099,15684 -225767,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCC1CCCO1,0,0.16149499,17033 -225776,CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3F)c2O1,0,0.23813856,11837 -225795,Cc1ccc(C)c(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1,0,0.44128615,4627 -225819,Cc1c(C)n2c(SCC(=O)N3CCOCC3)nnc2[nH]c1=O,0,0.075078495,22559 -225835,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2,0,0.15403722,17548 -225842,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccccc2)nc1C,0,0.3901511,5834 -225843,CN1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2C(N)=O)C1,0,0.5124463,3305 -225845,CCOc1ccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)cc1,0,0.26319563,10520 -225860,O=C(Nc1nnc(-c2ccc(F)cc2)o1)C1CCCN1S(=O)(=O)c1cccs1,0,0.19427012,14621 -225862,Cc1cccnc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.11501633,20417 -225872,O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccccc1,0,0.12975344,19384 -225881,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.27118236,10149 -225884,CCC(C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1,0,0.19867966,14329 -225893,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc(O)c1,0,0.27910256,9761 -225897,CCC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(C)cc2)C1=O,0,0.3127439,8361 -225918,N#CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.28722805,9398 -225919,O=C(O)c1ccc(N=N/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1,0,0.57786,2397 -225930,Cc1cc(C)c(S(=O)(=O)n2cc(C(C)C([NH3+])C(=O)O)c3ccccc32)c(C)c1,0,0.39807594,5637 -225931,[NH3+][C@@H](Cc1ccccc1)C(=O)N1CCOCC1,0,0.09469958,21636 -225949,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.19191238,14798 -225952,COc1cccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)c1,0,0.28910252,9326 -225957,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCCc1ccccc1,0,0.0719405,22685 -225961,CCOc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.16191201,17002 -225965,COc1ccc(NC(=Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1,0,0.24388348,11533 -225970,Cc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c(C)c1,0,0.14808322,17976 -226004,CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3,0,0.21168788,13468 -226007,Cc1cc(C)n(CC(C)(O)c2ccccc2)n1,0,0.2033834,14015 -226013,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.399444,5605 -226028,COc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.119608745,20114 -226033,Cc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1,1,0.8251939,350 -226059,Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccs1,0,0.12788916,19510 -226074,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccco1,0,0.074440956,22591 -226086,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(C)c(C)c1,0,0.18383335,15406 -226087,COc1ccc(CCNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.3272773,7783 -226090,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2n1,0,0.16264836,16941 -226098,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.23395461,12068 -226118,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncc([N+](=O)[O-])s1,0,0.2312685,12244 -226123,Cc1csc2nc(O)c(C(=O)NCCN3CCOCC3)c(=O)n12,0,0.18231387,15521 -226128,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1,0,0.61891437,1929 -226155,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.19136971,14838 -226163,CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3,1,0.6061566,2071 -226169,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccco3)nc12,0,0.17190616,16245 -226172,CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.12899005,19439 -226174,COc1cccc(C(=O)NCC(c2ccco2)N2CCOCC2)c1,0,0.14297225,18354 -226197,Cc1cc(C)c(NC(=O)CSc2ccc(-c3ccccn3)nn2)c(C)c1,0,0.291191,9234 -226213,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)cc1F,0,0.5810685,2356 -226223,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1c(F)cccc1F,0,0.16030419,17116 -226235,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.1685202,16496 -226238,COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,0,0.23552042,11976 -226244,COc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OC,0,0.103589185,21145 -226246,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1,0,0.1734568,16132 -226275,Cc1ccc(C)c(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1,0,0.31106636,8428 -226302,Cc1cccn2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc12,0,0.24555211,11439 -226331,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.12738948,19540 -226342,Cc1cc(C)cc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.44757882,4495 -226346,CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.5486191,2790 -226385,Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)n1,0,0.38357657,5997 -226393,Nn1c(-c2ccccc2)cc(-c2ccccc2)cc1=O,0,0.65444756,1518 -226398,Cc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1[N+](=O)[O-],0,0.14762978,18019 -226404,Cc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.08295812,22220 -226409,COC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.22954951,12370 -226412,CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.11533009,20401 -226418,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2,0,0.07192379,22686 -226421,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1OC,0,0.038744967,23371 -226430,O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)C1CC1,0,0.3107634,8441 -226431,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)o1,0,0.4051436,5435 -226462,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.052456256,23190 -226474,O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc2c(c1)OCCO2,0,0.18058485,15650 -226483,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.18551286,15276 -226504,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(Cl)cc1,0,0.54378724,2852 -226505,CCOC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.6661597,1402 -226512,COc1cc(-c2nc3ccccn3c2NCc2ccccc2)ccc1SC1CCCCC1,1,0.9718936,2 -226519,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.1586703,17222 -226527,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(Br)cc2s1,0,0.279685,9727 -226539,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cc(F)ccc1F,0,0.5296441,3040 -226542,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.033029698,23404 -226545,COc1ccccc1OCC(=O)NCc1n[nH]c(=O)c2ccccc12,0,0.16335338,16882 -226548,COc1cc(OC)cc(C(=O)NCCS(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.18616806,15225 -226561,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1cccc(F)c1,0,0.49154368,3653 -226569,COc1cccc(NC(=O)C(=O)NCCCN2CCCC2=O)c1,0,0.11568887,20376 -226580,CN1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1,0,0.51817536,3203 -226583,O=C1CCc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc3c2N1CC3,0,0.27773216,9820 -226589,Cn1c(N)c(S(=O)(=O)N2CCCC2)c(=O)n(C)c1=O,0,0.1689233,16467 -226600,Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.18752347,15108 -226606,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1cccc(F)c1,0,0.10265889,21198 -226612,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)c2C(N)=O)C1,0,0.55380607,2708 -226632,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)Nc2ccccc2F)cc1,0,0.37018284,6384 -226654,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)C1CCCCC1,0,0.19230905,14761 -226666,O=C(NCCc1nnc2ccc(N3CCCCCC3)nn12)c1ccccc1F,0,0.13245925,19157 -226669,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCCC2,0,0.19735657,14404 -226679,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.14808407,17975 -226682,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)cc1,0,0.26880527,10250 -226685,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,0,0.2547473,10954 -226688,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2,0,0.16628157,16661 -226719,COc1cc(C(=O)Nc2nnc(C3=COCCO3)o2)cc(OC)c1OC,0,0.33502078,7512 -226735,CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.23897637,11788 -226736,CCOc1ccc(-n2ccnc(SCC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.23661742,11909 -226748,COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1,0,0.22507118,12630 -226753,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1Cl,0,0.20997702,13584 -226765,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.31848928,8122 -226770,O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.17566381,15976 -226793,CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.05420139,23153 -226799,Cc1csc(NC(=O)CSc2[nH]c(=O)ncc2C)n1,0,0.21987335,12953 -226800,Cc1ccnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.096234195,21557 -226818,COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)n2)cc1OC,0,0.58257586,2339 -226836,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C(=O)O,0,0.3810155,6078 -226844,COC(=O)C1(C)NCCc2c1[nH]c1ccccc21,0,0.16889665,16470 -226852,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1F,0,0.1097007,20749 -226870,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1nc2ccccc2s1,0,0.15629272,17391 -226881,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(F)cc1,0,0.36536467,6542 -226891,CCN(CC(=O)NC(=O)Nc1ccccc1F)Cc1ccccc1,0,0.14162813,18446 -226903,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.02919487,23418 -226904,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n(-c3ccccc3)n2)cc1C,0,0.430062,4883 -226919,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,0,0.32009235,8062 -226927,Cc1cc(C)n(CC(=O)NNC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.04224589,23347 -226935,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cn1,0,0.117386244,20264 -226942,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.07698126,22473 -226950,O=C(COC(=O)Cc1c(F)cccc1Cl)NC1CCS(=O)(=O)C1,0,0.038001366,23378 -226960,O=C(CN1CCN(Cc2ccccc2)CC1)NNC(=O)c1ccc(Cl)cc1,0,0.18444324,15349 -226973,BrCCc1ccccc1,0,0.26245356,10551 -226977,O=P(O)(OCc1ccccc1)OCc1ccccc1,0,0.29067218,9258 -226986,COc1cccc(COC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1OC,0,0.40909877,5343 -227000,O=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1,0,0.04448194,23323 -227013,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccccc2OC)ccc1O,0,0.23071921,12287 -227032,COc1ccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)cc1,0,0.16561355,16721 -227034,CC(=O)c1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.111980885,20599 -227070,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1,0,0.117105946,20278 -227071,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O,0,0.12336608,19841 -227072,CC(OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1C,0,0.10143014,21258 -227085,Cc1ccc(NC(=O)CSCC(=O)Nc2nnc(C)s2)cc1,0,0.113534875,20509 -227092,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.12909307,19434 -227096,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.060445074,23026 -227121,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCC1,0,0.12268245,19893 -227122,CC(CC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.1211561,19998 -227134,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)s1,0,0.352392,6927 -227137,CCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.11644864,20323 -227144,CCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.033057343,23403 -227156,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)ccc1F,0,0.2076203,13759 -227158,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.1489359,17930 -227192,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1sccc1-c1ccccc1,0,0.563479,2572 -227198,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)c1C,0,0.1300497,19353 -227200,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(COc2ccccc2)cc1,0,0.2787214,9777 -227202,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1,0,0.21516831,13229 -227217,CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C,0,0.28465348,9514 -227219,CCCCn1c(N)c(N(CC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.03858401,23372 -227229,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.22505543,12632 -227248,Cn1c(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.23143306,12230 -227258,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.10641781,20977 -227260,COc1cccc(/C=C/C(=O)NNC(=O)c2ccncc2)c1,0,0.1982436,14358 -227311,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.26895759,10244 -227322,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09259104,21752 -227341,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.21050136,13549 -227352,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2Cl)cc1,0,0.2516389,11135 -227384,Cc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1C,0,0.24681447,11370 -227401,CC(=O)N1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.1771634,15868 -227402,CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.054333616,23148 -227412,CCCCCCCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.5394661,2914 -227415,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.06127673,23007 -227419,CC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(N)(=O)=O)cc1,0,0.40573874,5426 -227421,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(C)(C)N2CCOCC2)ccc1C,0,0.19269145,14736 -227425,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl,0,0.16152996,17030 -227427,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.22439364,12689 -227449,O=S(=O)(c1ccc2nnn(OCc3ccccc3)c2c1)N1CCOCC1,0,0.23707965,11885 -227460,CCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2cc(S(N)(=O)=O)ccc21,0,0.22803043,12452 -227465,Cc1cc(C)c(C)c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1C,0,0.2718085,10115 -227487,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.15859148,17230 -227491,COc1cccc(CNC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.057492644,23092 -227496,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCOc1ccc(C)cc1,0,0.086695835,22064 -227509,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.14021985,18545 -227534,CC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1974329,14397 -227536,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.1826426,15491 -227570,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N3CCOCC3)CC2)cc1,0,0.04525083,23310 -227593,CC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.22027403,12933 -227602,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC1C,0,0.06669632,22860 -227618,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(F)cc1,0,0.057416264,23093 -227622,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.10223777,21223 -227625,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2)CC1,0,0.2520137,11116 -227628,N#CCCN(C(=O)COC(=O)C1=NNC(=O)CC1)c1ccccc1,0,0.058848374,23065 -227642,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCCOc1cccc(Cl)c1,0,0.29208574,9200 -227655,CC1Sc2ccc(C(=O)Nc3ccccc3OC(F)F)cc2NC1=O,0,0.3483738,7052 -227657,Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCC1,0,0.06511145,22904 -227670,CN(C(=O)c1cn2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22592391,12572 -227672,O=C(COC(=O)C1CC1)NCCNC(=O)COC(=O)C1CC1,0,0.06780227,22819 -227673,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.10560537,21025 -227677,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.61142623,2012 -227683,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20916975,13644 -227685,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccc(Cl)cc1)C(C)C,0,0.2736295,10019 -227695,CN(C(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1,0,0.08963652,21916 -227710,CCOc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.085632145,22109 -227716,N#CCCN(C(=O)COC(=O)C1=COCCO1)c1ccc(F)cc1,0,0.114260286,20470 -227718,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccnc1Cl,0,0.1882211,15059 -227722,COc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,0,0.4327367,4820 -227724,COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.12293282,19875 -227745,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.04666721,23286 -227749,CCN(CC)C(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1,0,0.19735463,14405 -227750,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)Cc1cccs1,0,0.07320076,22646 -227753,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1F,0,0.122633755,19898 -227762,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)C1,0,0.090754196,21844 -227778,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14542249,18172 -227826,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)cc1,0,0.29750407,8976 -227831,O=C(OCC(=O)N1CCCC1=O)c1cc(Cl)ccc1O,0,0.12175848,19969 -227835,Cc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)c1,0,0.25707734,10834 -227843,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.24148619,11667 -227847,Cc1cc(SCC(=O)N2CCCC2=O)nc2c(C)cccc12,0,0.17936288,15723 -227872,Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)o1,0,0.21202476,13441 -227873,COc1cccc(NC(=O)C2=COCCO2)c1,0,0.16360278,16860 -227874,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=COCCO1,0,0.17343913,16133 -227878,COc1ccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.09895425,21419 -227885,Cc1cnc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cn1,0,0.4567777,4298 -227887,CC(Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)NCC1CCCO1,0,0.088201754,21984 -227916,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.12108886,20002 -227922,CSCCC(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.1491487,17914 -227927,CC(Oc1ccc(F)cc1)C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.25946054,10705 -227933,Cc1csc(SCC(=O)NC(=O)c2ccccc2)n1,0,0.12701248,19569 -227934,CSc1ccccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.07494427,22565 -227961,Cc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1,0,0.0920605,21777 -227967,Cc1ccc(NC(=O)CNC(=O)c2cccs2)nc1,0,0.1416653,18444 -227988,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1Cl,0,0.1907457,14879 -227990,COc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.14997692,17842 -228005,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(Br)cc1F,0,0.20766555,13756 -228013,O=C(COC(=O)Cc1ccccc1F)NNC(=O)c1ccc(Cl)cc1,0,0.049214125,23248 -228025,COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.21598521,13185 -228027,Cc1cc(Br)ccc1SCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.3847181,5963 -228028,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.12839061,19474 -228031,COc1ccc(CCN2CC(C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc1OC,0,0.118034184,20218 -228033,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.33361614,7561 -228036,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.10967053,20754 -228038,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.2675647,10293 -228040,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.12705876,19565 -228055,CN(CC(=O)Nc1ccccc1Br)C(=O)CCSc1ccc(F)cc1,0,0.17819168,15798 -228058,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.25940287,10706 -228079,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCCC2)cc1C,0,0.10428616,21110 -228080,CC1CC1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09697408,21523 -228103,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.06857265,22796 -228114,O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.24313307,11586 -228130,CCC(=O)Nc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.16929635,16441 -228133,CC1CCCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1,0,0.05812909,23080 -228159,Cc1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)s1,0,0.07415098,22609 -228167,CCOc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(CC)CC1,0,0.1907769,14877 -228169,CC1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1,0,0.253661,11028 -228191,N#Cc1ccccc1Sc1ccccc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.70689046,1048 -228192,N#CCN(C(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.07867373,22401 -228202,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.14323966,18334 -228218,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1,0,0.14162338,18448 -228219,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0605619,23025 -228234,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07552779,22534 -228252,CCOC(=O)N1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.20493537,13918 -228262,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.080780655,22306 -228268,Cc1cnc(C(=O)OC(C)C(=O)NCc2ccccc2)cn1,0,0.102448784,21206 -228269,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2OC)cc1,0,0.31186295,8395 -228276,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1,0,0.44954377,4453 -228277,CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC,0,0.09215725,21771 -228279,COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.120833926,20022 -228281,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.42182294,5053 -228286,NC(=O)c1ccccc1NC(=O)COC(=O)C1(c2ccccc2)CC1,0,0.15026906,17820 -228310,COc1cc2ccccc2cc1C(=O)NCCCN1CCOCC1,0,0.2123582,13416 -228324,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.17611335,15940 -228327,CCC(C)c1ccccc1N1CC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1=O,0,0.07856737,22406 -228332,Cc1cc(C)nc(SCC(=O)N(C)CC(=O)Nc2ccccc2Br)n1,0,0.15750921,17302 -228345,CC1CCCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1,0,0.027337171,23422 -228347,CCOc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.05966335,23044 -228348,O=C(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(F)c(F)c1,0,0.10854529,20835 -228359,COCCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09765855,21487 -228374,COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c1,0,0.19178137,14806 -228376,CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09754669,21494 -228380,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1OCC,0,0.11443464,20454 -228381,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.096094176,21565 -228384,O=C(COC(=O)c1ccc(Cl)nc1)NC(=O)c1ccc(OC(F)F)cc1,0,0.21641162,13154 -228401,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.08524787,22129 -228402,O=C(Nc1ccccc1OC(F)F)C1CC(=O)N(Cc2ccccc2)C1,0,0.15640359,17380 -228407,CCc1noc(C)c1C(=O)N(CC)c1nc2c(C)cccc2s1,0,0.26420295,10452 -228412,Cc1cc(SCC(=O)OCC(=O)N2CCCC2=O)c(C)cc1Br,0,0.10090122,21299 -228446,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Br)CC3)cc2C1=O,0,0.24151038,11666 -228448,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.07659405,22490 -228450,COC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.034024507,23395 -228458,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.07186923,22690 -228463,CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07547488,22537 -228469,O=C(Cn1c(=O)cnc2ccccc21)NC1CCC(O)CC1,0,0.09953221,21394 -228476,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.10939189,20780 -228485,Cc1cc(C(=O)NNC(=O)CCCOc2ccccc2)c(C)o1,0,0.12700686,19571 -228489,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)Cn1c(=O)cnc2ccccc21,0,0.21163163,13472 -228498,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1C,0,0.12542097,19686 -228508,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl,0,0.15151542,17725 -228520,COc1ccccc1C(=O)NCCC(=O)N1CCCCCCC1,0,0.09153199,21806 -228528,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.15752071,17301 -228529,Cc1ccsc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1sccc1C,0,0.14397192,18287 -228530,O=C(COC(=O)c1ccccc1F)NNC(=O)c1ccccc1,0,0.10902675,20804 -228535,CCCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.098437175,21447 -228545,CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCCC1=O,0,0.05431053,23150 -228560,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.12352354,19827 -228590,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N(C)C)CCCCC3)cc2)cc1,0,0.23671421,11905 -228605,Cc1ccccc1CN(C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.122772716,19886 -228613,Cc1cc(C)cc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.03344707,23399 -228617,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.11842862,20199 -228626,CCOc1ccc(S(=O)(=O)NCCC(=O)NCCCSc2ccccc2)cc1,0,0.11305375,20534 -228632,COc1ccc(CC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.03798101,23379 -228636,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCOc1cccc(C)c1,0,0.10127506,21267 -228651,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(F)c2)CC1,0,0.40729615,5392 -228664,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)s2)CC1,0,0.38445112,5971 -228668,Cc1ccc(Cn2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.18851946,15033 -228669,CC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.124494255,19745 -228685,CCOC(=O)c1c(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C,0,0.21442395,13275 -228693,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-],0,0.14979196,17860 -228702,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cc(C)c(Cl)cc2C(C)C)c(=O)[nH]c1=O,0,0.041280773,23356 -228707,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1,0,0.5290667,3046 -228715,COc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1,0,0.56921,2499 -228722,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.073554374,22632 -228737,COc1ccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.18525289,15298 -228747,COc1cccc(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.12002562,20083 -228749,Cc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.118290626,20208 -228765,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cnccn2)c(=O)[nH]c1=O,0,0.09059979,21855 -228772,CCCOc1ccc(C(=O)CCC(=O)NNC(=O)Cn2nc(C)cc2C)cc1,0,0.13603829,18878 -228774,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OCC,0,0.38089848,6084 -228793,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1=COCCO1,0,0.09918477,21408 -228807,CC(C)CN(C(=O)CCC(=O)OCc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08486175,22150 -228826,O=C(COC(=O)Cc1cccs1)Nc1ccc(OC(F)(F)F)cc1,0,0.10196578,21239 -228835,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.14933746,17900 -228836,CC1CN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC(C)O1,0,0.2082811,13709 -228886,CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.046553824,23289 -228891,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(=O)[nH]c1=O,0,0.08523578,22131 -228914,O=C(CNC(=O)c1ccccc1F)OCCCOC(=O)CNC(=O)c1ccccc1F,0,0.12554085,19670 -228915,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.15805921,17259 -228927,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.07840898,22413 -228945,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.40937868,5337 -228954,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C,0,0.04591632,23299 -228957,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.122529864,19907 -228961,COc1ccccc1C(=O)NCCC(=O)NC(C)CCc1ccccc1,0,0.07639355,22495 -228969,C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.049205214,23249 -228971,CCOc1ccc(OCCC(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.13564135,18909 -228999,Cc1cc(C)cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.15318096,17611 -229009,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.10857032,20834 -229030,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.16877174,16479 -229051,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.044780303,23320 -229052,Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.19386682,14651 -229064,O=C(Nc1ccccc1Br)c1ccc(N2CCCC2=O)cc1,0,0.25178638,11127 -229067,Cc1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)n1,0,0.11356862,20507 -229078,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1,0,0.23325808,12114 -229098,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.63853323,1701 -229104,O=C(Nc1cc(F)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.23074305,12283 -229115,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NC(=O)c1ccccc1,0,0.23804966,11843 -229122,CCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.21624404,13171 -229143,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)cc1,0,0.114441626,20453 -229193,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccccc2Cl)cc1OCC,0,0.372723,6301 -229197,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ncc(Cl)cc1Cl,0,0.264561,10435 -229206,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccccc2)o1,0,0.21060778,13539 -229212,COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.31824124,8141 -229214,CCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1,0,0.19210096,14780 -229224,COCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16251144,16955 -229225,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(Br)c1,0,0.11695079,20286 -229226,CCCCCN(C(=O)CCC(=O)OCCOc1ccc(OCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.053602073,23164 -229232,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC,0,0.31912512,8100 -229244,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)NC1CCCCC1,0,0.09592636,21570 -229249,Nc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl,0,0.15013786,17831 -229250,CN(CC(=O)NNC(=O)CNC(=O)c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.17153363,16278 -229268,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.035757788,23388 -229274,CC(OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)NC1CCCCC1C,0,0.3047229,8688 -229282,Cc1ccc(CC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C,0,0.067159735,22840 -229296,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)c1C,0,0.29021358,9272 -229298,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCCC1,0,0.14588583,18144 -229306,CCOC(=O)C1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1,0,0.12018895,20069 -229323,Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3ccccc3)nc2n1,0,0.1023339,21214 -229325,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)ccc1F,0,0.3715437,6342 -229346,CSCc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.07666344,22488 -229351,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2cccs2)cc1,0,0.07909749,22382 -229364,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(COc2ccccc2)o1,0,0.2427529,11602 -229377,O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1,0,0.069314234,22773 -229383,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1,0,0.14528994,18183 -229385,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.06881602,22787 -229389,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C1CCS(=O)(=O)C1,0,0.046447586,23292 -229393,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=O)[nH]c1=O,0,0.119374074,20133 -229426,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.15622692,17395 -229427,C=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O,0,0.28998247,9282 -229444,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccc(OC)c3)c2)CC1,0,0.2542124,10991 -229460,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)CS2,0,0.06417988,22938 -229462,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)n1,0,0.34975892,7009 -229491,CC1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC(C)O1,0,0.046383977,23294 -229501,Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2OC(F)F)no1,0,0.122504465,19910 -229515,Cc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1,0,0.09544796,21598 -229517,CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1,0,0.06914617,22779 -229527,COc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.19685452,14438 -229532,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.3168537,8197 -229548,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.056848455,23100 -229561,CCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07531342,22546 -229569,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc1,0,0.18030691,15669 -229574,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15773919,17289 -229582,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1,0,0.4810017,3859 -229588,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(OC)c(OC)c1,0,0.08101492,22299 -229638,COCCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0673759,22827 -229639,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.0719169,22687 -229661,Cc1cccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)c1,0,0.2328207,12144 -229672,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.07753292,22448 -229680,CN(C)C(CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1,0,0.3358714,7480 -229684,CCn1c(COC(=O)CNC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.14829792,17965 -229685,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1,0,0.26911613,10242 -229690,CCOc1ccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.049956094,23241 -229693,COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1,0,0.09224416,21769 -229697,COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1,0,0.10328587,21163 -229701,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1,0,0.22290587,12767 -229720,O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1cccnc1,0,0.11667693,20303 -229732,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.15481678,17499 -229735,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.14442047,18253 -229737,CCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)NC1C,0,0.34166232,7282 -229741,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1,0,0.18149199,15586 -229742,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc(Cl)cc1,0,0.20087448,14169 -229749,C/C=C/c1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.3084193,8536 -229775,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.23209082,12200 -229777,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.30998397,8474 -229787,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.11014089,20718 -229789,CCc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.2546613,10960 -229794,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2OCc2ccccc2Cl)c1,0,0.5403705,2901 -229805,O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.10898164,20807 -229815,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OCC,0,0.092031345,21779 -229837,Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c1,0,0.31140387,8415 -229853,O=C(COC(=O)CSc1ccccc1)NCCNC(=O)COC(=O)CSc1ccccc1,0,0.102516875,21202 -229861,Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.3550492,6846 -229863,CC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.06470245,22919 -229873,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.5061788,3411 -229878,COc1ccc(N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)cc1,0,0.090459324,21861 -229882,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(COc2ccccc2)cc1,0,0.25499046,10943 -229887,COc1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc(OC)c1,0,0.33432218,7535 -229896,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.055693306,23123 -229901,Cc1cc(C)c(NC(=O)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1,0,0.17805816,15805 -229913,Cc1c(C(=O)N2CCCCC2)oc2ccc(Br)cc12,0,0.35649696,6789 -229937,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.10476033,21081 -229940,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccccc3)c2)CC1,0,0.20276085,14055 -229943,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.09670809,21534 -229947,COc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c(OC)c1,0,0.11499749,20421 -229974,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.050879292,23220 -229984,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCC1,0,0.17240459,16215 -229992,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCC3=O)CC2)cc1C,0,0.044673767,23321 -230007,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1F,0,0.24290586,11594 -230011,CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1F,0,0.25396636,11009 -230016,COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1,0,0.19637069,14472 -230033,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.11089682,20673 -230043,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.106148034,20999 -230047,O=C(COc1ccc(C(=O)NCC2CCCO2)cc1)Nc1cccc(C(F)(F)F)c1,0,0.14721392,18056 -230057,CCOC(=O)C1=C(COC(=O)COc2ccc(Br)cc2)NC(=O)NC1C,0,0.31095386,8433 -230058,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.07872,22398 -230060,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.08840191,21974 -230066,CC(C)(C)OC(=O)NOCC(=O)N(Cc1ccccc1)CC(O)COc1ccccc1,0,0.30858636,8529 -230075,Cc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c(O)c1,0,0.17464577,16039 -230086,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1342254,19027 -230095,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.23281184,12147 -230104,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cn1,0,0.09595107,21569 -230111,Cc1ccccc1NC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.15864287,17223 -230117,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(F)c(F)c1,0,0.04923526,23247 -230119,Cc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.107660964,20889 -230120,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,0,0.25540295,10923 -230124,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1,0,0.80196977,450 -230129,COc1cc(NC(=O)C2=COCCO2)c(OC)cc1Cl,0,0.2529136,11076 -230130,CSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.14100447,18491 -230153,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.05178348,23203 -230191,CCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08332832,22210 -230193,COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N(C)C2CCCCC2)c1C,0,0.20897573,13659 -230201,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.121715814,19971 -230209,CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.26665395,10338 -230213,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)cc1,0,0.55726963,2669 -230218,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.12679775,19582 -230220,CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1,0,0.29607856,9038 -230224,Cc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.20032558,14204 -230231,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccn3)CC2)c(C)c1,0,0.0853959,22121 -230237,O=C(CCCOC(=O)c1ccc(O)cc1O)c1ccc(F)cc1,0,0.30765894,8572 -230349,COc1cc(SC)ccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1,0,0.10007755,21362 -230377,CCOC(=O)c1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C(=O)OCC)c1,0,0.12790574,19507 -230382,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c1,0,0.17266367,16187 -230395,O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2N1,0,0.25732988,10821 -230412,CSc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.17120373,16311 -230449,COc1ccc(OC)c(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)c1,0,0.32319862,7945 -230460,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C)o3)CC2)cc1,0,0.1467049,18086 -230466,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)CC1,0,0.12440787,19758 -230476,COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,0,0.52003205,3170 -230477,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2)cc1OC,0,0.06641178,22870 -230479,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.12618081,19619 -230500,COc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc(OC)c1,0,0.12320725,19848 -230514,CCc1ccc(C(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.44726065,4505 -230523,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.19026501,14924 -230524,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(Br)ccc1O,0,0.35394314,6882 -230525,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.17336874,16138 -230528,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.07937557,22371 -230531,CC1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.063805,22951 -230535,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1C,0,0.4025137,5513 -230569,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.1324395,19160 -230570,CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)NC)c1C,0,0.19000699,14938 -230581,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSc1ccccc1,0,0.11735812,20266 -230586,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1,0,0.055222902,23127 -230587,CC(OC(=O)c1cccc(O)c1)C(=O)N(C)Cc1ccccc1,0,0.1844771,15347 -230637,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.2602442,10664 -230661,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2sccc2C)c(=O)[nH]c1=O,0,0.13209923,19189 -230675,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.41310275,5243 -230677,CCCCn1c(N)c(N(CC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.05890637,23063 -230678,CC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.15787874,17275 -230700,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(F)ccc3C)C(=O)C2C)cc1,0,0.26129752,10610 -230708,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F,0,0.10811461,20855 -230721,COc1cccc(CNC(=O)COc2cccc(-n3cnnn3)c2)c1,0,0.13384187,19060 -230723,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.14484987,18216 -230749,COc1ccc(C(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1,0,0.15443479,17526 -230754,CC1CN(S(=O)(=O)c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)ccc2Cl)CC(C)O1,0,0.36615628,6513 -230767,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21163335,13471 -230804,Nc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1[N+](=O)[O-],0,0.2184218,13035 -230822,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.075128525,22555 -230823,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(Br)cc3)oc(C)c12,0,0.2999331,8872 -230828,N#CC1(NC(=O)COC(=O)c2ccc(Cl)nc2)CCCCC1,0,0.1562088,17399 -230838,Cc1ccc(C(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.33045352,7683 -230843,COc1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.31161547,8407 -230846,COc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccco5)CC4)c23)cc1,0,0.71126175,1010 -230863,CN(c1ccc(OC(=O)C2=COCCO2)cc1)S(=O)(=O)c1ccccc1,0,0.23171654,12215 -230870,COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)CC2,0,0.18163005,15574 -230873,COc1ccc(CC(=O)OCC(=O)N2CCCc3ccccc32)cc1OC,0,0.11489111,20429 -230878,Cc1ccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1,0,0.2563665,10874 -230888,CCOC(=O)C1=C(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.10070007,21318 -230910,COc1cccc(CNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.14942053,17891 -230946,O=C(COC(=O)COc1ccccc1)NCCc1ccccc1,0,0.069862895,22751 -230950,COc1ccc(OC)c(-c2csc(NC(=O)CSCc3c(C)noc3C)n2)c1,0,0.4004932,5576 -230954,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.08771263,22007 -230957,N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)o2)CCCCC1,0,0.12160053,19982 -230958,O=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11563588,20379 -230959,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1,0,0.46245417,4194 -230960,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(F)cc1,0,0.13426371,19020 -230973,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.31336954,8327 -230983,CC(C)CN(C(=O)COC(=O)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07617699,22507 -231017,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCS(=O)(=O)C1,0,0.056780946,23101 -231029,COc1cccc(CNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.13081461,19290 -231031,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.2530949,11065 -231041,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(F)cc1,0,0.11903556,20156 -231049,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.11587552,20366 -231053,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1,0,0.6046763,2094 -231056,CC(C)CCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.12285894,19880 -231058,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3ccc(OC)cc3OC)c2)cc1,0,0.3650223,6548 -231077,Cc1cccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1,0,0.31038228,8458 -231086,CC(NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.21387973,13313 -231089,Cc1cccc(NC(=O)CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C,0,0.19638461,14471 -231092,Cc1ccnc(NC(=O)CCC(=O)c2cc(C)sc2C)c1,0,0.18765554,15097 -231097,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(Cl)cc1,0,0.4883843,3707 -231098,Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.25544262,10918 -231113,COc1ccccc1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1,0,0.12027666,20065 -231116,COCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.102467574,21205 -231120,Cc1ccc(Cl)c(OCC(=O)OC(C)C(=O)NC2CC2)c1,0,0.112735756,20558 -231123,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(Cl)c1Cl,0,0.17210653,16233 -231129,Cc1cccc(C)c1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.146744,18082 -231131,CCOc1ccc(C(=O)CCC(=O)Nc2ncccc2O)cc1,0,0.13088953,19285 -231158,O=C(COc1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.19959068,14261 -231170,Cc1sc2ncnc(N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)c2c1C,0,0.44258434,4595 -231176,O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1589205,17207 -231191,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.16421476,16815 -231197,CCOC(=O)C1=C(COC(=O)C(CC)Oc2ccccc2)NC(=O)NC1C,0,0.19239199,14754 -231218,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccccc1,0,0.045171805,23312 -231246,O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC1,0,0.6369014,1719 -231260,COc1ccc(OC)c(CN2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1,0,0.12294621,19874 -231290,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1,0,0.24724251,11340 -231307,COCCN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1055131,21034 -231314,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N(C)C,0,0.05910186,23054 -231319,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.1109815,20665 -231324,Cc1ccc(C(=O)CCC(=O)Nc2ncccc2O)cc1,0,0.12357493,19824 -231338,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16960491,16422 -231383,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1OC,0,0.36807805,6453 -231385,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.058990303,23061 -231397,Cc1ccc(NC(=O)CNC(=O)c2ccc(C)s2)nc1,0,0.16951962,16426 -231398,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)[nH]c1=O,0,0.050090097,23237 -231409,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.14933884,17899 -231464,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.13764231,18742 -231482,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)C1,0,0.14340425,18322 -231494,Cc1cc(C(=O)CCC(=O)Nc2ncccc2C)c(C)s1,0,0.18537658,15287 -231497,COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)cc1OC,0,0.73734856,810 -231501,CCN1C(=O)C(=O)N(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O,0,0.17612699,15938 -231507,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCCCCC1,0,0.15844396,17236 -231509,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(F)cc2)C1=O,0,0.076569766,22492 -231521,CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C,0,0.21313265,13365 -231522,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NNC(=O)c1cccs1,0,0.15012662,17833 -231527,COc1cccc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c1,0,0.14235462,18392 -231533,Cc1cccc(C)c1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.06654276,22864 -231567,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccccc2)c1,0,0.212374,13414 -231595,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)C2=O)cc1,0,0.13900633,18647 -231610,COc1ccc(NC(=O)COC(=O)CCOc2ccccc2C)cc1Cl,0,0.11542953,20394 -231622,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccccc1OC,0,0.30961755,8491 -231634,CCC(CC)c1nnc(NC(=O)C2=COCCO2)s1,0,0.16722089,16590 -231635,COc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c3ccccc23)cc1,0,0.1567956,17354 -231636,COc1ccccc1C(=O)NCCC(=O)NCCCSc1ccccc1,0,0.0747615,22573 -231651,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-],0,0.29278478,9178 -231652,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCCc1ccccc1,0,0.04644543,23293 -231678,CCCCN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08568462,22106 -231687,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2,0,0.08789421,21999 -231688,COc1ccccc1CNC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.10569055,21021 -231703,COc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1,0,0.28016454,9711 -231718,Cc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)o1,0,0.18584773,15248 -231739,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.16612002,16677 -231746,COCCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13665639,18830 -231755,O=C(CNC(=O)c1ccc(Br)o1)NCC(=O)OCc1ccccc1,0,0.12512429,19715 -231777,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)ccn2)cc1,0,0.13500237,18967 -231779,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.11295454,20542 -231786,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0,0.32602474,7844 -231789,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,1,0.5573231,2668 -231814,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1Cl,0,0.15832074,17241 -231832,CCOc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.14959957,17873 -231835,Cc1cc(C)n(CC(=O)NC2CCCCC2C)c(=O)c1C#N,0,0.22636484,12548 -231841,COCc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c1C#N,0,0.30879566,8523 -231843,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12029712,20063 -231847,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1OC,0,0.109285735,20793 -231883,Cc1ccccc1N1CC(C(=O)Nc2ccncc2)CC1=O,0,0.1222994,19927 -231884,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2,0,0.31572688,8238 -231919,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0,0.32969832,7705 -231922,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.15492268,17492 -231926,C[N+](C)(C)C[C@H](O)CC(=O)[O-],0,0.21613613,13175 -231950,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0,0.24561377,11435 -231951,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.2310029,12262 -231968,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,0,0.3417523,7279 -231972,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.24681526,11369 -231973,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12,0,0.12048789,20045 -231978,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.19506651,14568 -231983,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.17467959,16036 -232000,CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.1580084,17265 -232010,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.22464286,12670 -232051,Cc1cccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.04279531,23341 -232053,COc1ccc(CCN(C)C(=O)c2oc3ccccc3c2C)cc1OC,0,0.2916082,9219 -232061,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F,0,0.080169074,22332 -232115,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.04374197,23333 -232121,COc1ccc2oc(C(=O)OCC(=O)NC3(C#N)CCCC3)c(C)c2c1,0,0.24632038,11400 -232122,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C)cc3)CC2)cc1,0,0.061953697,22993 -232175,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.17869781,15761 -232190,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1cccc(F)c1,0,0.3543459,6869 -232204,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.26089236,10633 -232233,CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.059837066,23039 -232240,CCC(C)c1ccccc1N1CC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1=O,0,0.123672515,19820 -232247,CCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.36311725,6599 -232271,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.1495641,17878 -232278,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.054988906,23133 -232287,O=C(COC(=O)c1cc(Cl)ccc1O)NCCC1=CCCCC1,0,0.20224422,14083 -232322,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.09532136,21605 -232329,CCc1noc(C)c1C(=O)NNC(=O)COc1ccc(C)c(C)c1,0,0.16724305,16589 -232338,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCc2cccs2)cc1,0,0.08707901,22044 -232343,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.1688782,16471 -232373,CCCCCn1nc(C(=O)OCc2nnc(-c3ccccc3)o2)c2ccccc2c1=O,0,0.26967376,10224 -232379,O=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl,0,0.18840227,15045 -232387,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1,0,0.20017426,14216 -232393,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(Br)cc1,0,0.30538574,8659 -232405,CC(OC(=O)c1cnccn1)C(=O)c1ccccc1,0,0.13597795,18881 -232410,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.05545058,23126 -232425,Cc1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1,0,0.46489576,4153 -232435,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccc(C)cc3)c2)cc1,0,0.10487243,21073 -232469,CN(CC(=O)Oc1ccc(-c2nnco2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.1924887,14747 -232484,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1cccs1,0,0.0515927,23207 -232493,COc1ccccc1C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1,0,0.15045814,17806 -232494,Cc1ccc(CN2CC(C(=O)N3CC(C)CC(C)C3)CC2=O)cc1,0,0.063781835,22952 -232501,O=C(CNC(=O)c1cccs1)Nc1ccncc1,0,0.10717255,20929 -232502,Cc1cc(C)c(C(=O)COC(=O)CCn2c(C)csc2=O)cc1C,0,0.11856483,20190 -232518,Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.060143903,23034 -232524,CCOC(=O)C1CCCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.06690069,22854 -232532,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCO1,0,0.07271647,22658 -232538,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)C1=COCCO1,0,0.26042286,10655 -232580,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O,0,0.17757383,15845 -232582,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1,0,0.075220026,22552 -232591,CCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.027095323,23423 -232615,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1CCOCC1,0,0.08362883,22191 -232627,CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.2839716,9543 -232644,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1Cl,0,0.20349789,14004 -232647,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.28119653,9665 -232650,CCC(CC)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.090253174,21875 -232658,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1,0,0.09525108,21606 -232675,O=C(CSc1ncccn1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.053902157,23158 -232683,CCc1cccc(CC)c1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.10206154,21235 -232692,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccc(CC)cc2)c(=O)[nH]c1=O,0,0.071728855,22697 -232706,C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(OC)c1,0,0.46281484,4187 -232722,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.07621039,22505 -232724,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)C2=O)cc1,0,0.12555768,19667 -232732,CCOc1ccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)cc1,0,0.35742608,6769 -232733,O=C(CN1CCCCCC1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.24995025,11215 -232738,CCOc1ccc(CCNC(=O)COC(=O)C2=NNC(=O)CC2)cc1OCC,0,0.06287199,22971 -232739,O=C(COC(=O)C1=NNC(=O)CC1)NCCc1ccccc1,0,0.045497097,23305 -232744,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.07533927,22544 -232759,COc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.10866069,20831 -232760,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.22070782,12908 -232765,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Br)cc1,0,0.1519408,17693 -232778,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O,0,0.16896841,16461 -232788,CCCCn1c(N)c(N(CCOC)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.079893425,22347 -232834,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)cc1,0,0.09535704,21601 -232851,Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1F,0,0.26555115,10390 -232857,Cc1nnc(NC(=O)CSCc2c(C)noc2C)s1,0,0.08005324,22339 -232865,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1,0,0.07352681,22635 -232894,CCCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14607562,18131 -232903,Cc1sc2nc(CSCC(=O)NC3CCCCC3)[nH]c(=O)c2c1C,0,0.33625698,7459 -232955,O=C(CSc1nncs1)NCCNC(=O)CSc1nncs1,0,0.1323398,19165 -232959,CC1(C)Cc2cccc(OCC(=O)NCCc3ccccc3)c2O1,0,0.18666896,15181 -232982,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.09671854,21533 -232995,CCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2sc(C)c(C)c2c1=O,0,0.43795657,4706 -233008,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)N2CCOCC2)cc1,0,0.14990509,17850 -233013,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1,0,0.35978916,6692 -233017,COc1cc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc(Cl)c1OC,0,0.24464226,11490 -233024,CCN(CC1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.22496629,12642 -233028,Cc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c(O)c1,0,0.35292065,6909 -233039,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CC1,0,0.07396199,22620 -233050,CCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc3c(c2c1=O)CCC3,0,0.18523498,15301 -233074,Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C,0,0.10892015,20811 -233094,COc1ccc2oc(C(=O)OCC(=O)N(C)Cc3ccccc3)c(C)c2c1,0,0.3682228,6447 -233096,CC1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(F)cc1,0,0.11284779,20551 -233105,Cc1cc(C)c(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1,0,0.08255149,22238 -233112,COc1ccc(OC)c(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)c1,0,0.2816161,9638 -233122,O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.17181237,16254 -233126,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.1530268,17623 -233128,CCN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1,0,0.07811555,22430 -233132,CCN(C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1)C1CCS(=O)(=O)C1,0,0.13991174,18579 -233147,CC(C)c1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18522292,15303 -233149,CCCCn1c(N)c(N(CC(C)C)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.08443363,22165 -233155,CC(=O)NC(CC(=O)NNC(=O)C(C)Oc1ccccc1F)c1ccccc1,0,0.08010522,22336 -233157,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.055837132,23121 -233182,Cc1ccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.24191059,11652 -233185,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.1788305,15754 -233202,Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2c(Cl)cccc12,0,0.50423485,3434 -233203,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.17754087,15847 -233210,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14707597,18065 -233215,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.2365332,11913 -233239,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.47648662,3944 -233253,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C,0,0.16584617,16696 -233258,CCOC(=O)c1c2ccccc2[n+]([O-])n1[C@@H](C)C(N)=O,0,0.16873874,16484 -233260,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2cccc(C)c2)c1,0,0.66701645,1390 -233263,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0,0.35612622,6810 -233281,COCCNC(=O)c1cc(-c2ccccc2)n(Cc2cc(C)no2)n1,0,0.16024183,17120 -233300,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.2948236,9092 -233305,CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.18766212,15095 -233319,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.07677594,22485 -233323,O=C(Nc1ncccc1O)c1cc2ccccc2o1,0,0.39605963,5685 -233326,O=C(COC(=O)c1ccccn1)Nc1cccnc1Cl,0,0.1306256,19308 -233330,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1N1CCCC1,0,0.25107598,11158 -233333,Cc1ccnc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.15195929,17691 -233350,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccccc2)o1,0,0.19083357,14874 -233359,Cc1ccc(CN2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1,0,0.221344,12871 -233389,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1,0,0.18272984,15486 -233411,Cc1cccc(COc2ccccc2C(=O)NC2CCC(O)CC2)c1,0,0.25922537,10712 -233415,CSc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25839242,10752 -233436,Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)N1CCOCC1,0,0.03072364,23411 -233450,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.15241747,17662 -233463,CCOC(=O)C1=C(COC(=O)c2cccs2)NC(=O)NC1C,0,0.16921292,16445 -233480,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCCO2,0,0.261362,10605 -233481,COc1ccccc1OCCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.064933054,22911 -233482,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1,0,0.08360404,22192 -233487,Cc1cc(C)c(NC(=O)CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(C)c1,0,0.122035205,19946 -233497,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.18421839,15376 -233512,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-],0,0.14990352,17851 -233514,CC(C)c1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16122426,17051 -233526,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccccc1,0,0.36459482,6563 -233535,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.17980887,15698 -233536,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N(CC#N)c3ccccc3)cc2)cc1,0,0.21781428,13074 -233537,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.0720207,22682 -233554,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc2C)cc1,0,0.56927234,2497 -233589,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.29079813,9250 -233599,CCCCn1c(N)c(N(CCOC)C(=O)c2sc3ccccc3c2Cl)c(=O)[nH]c1=O,0,0.15931253,17183 -233620,COc1ccccc1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.13513683,18950 -233621,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.17735963,15857 -233624,CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13531487,18934 -233662,O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.31533888,8253 -233676,CCc1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)sc1C,0,0.6867396,1219 -233685,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.21119562,13497 -233693,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccccc2)c1,0,0.11560716,20380 -233706,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.06492188,22913 -233716,COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1,0,0.05034154,23231 -233721,Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C,0,0.042771943,23343 -233773,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccccc1Cl)(C3)C2,0,0.100931056,21294 -233774,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.07678273,22484 -233810,Cc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.1974264,14398 -233818,COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1,0,0.18648914,15199 -233829,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.2716924,10120 -233840,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.09050156,21858 -233843,CCOc1ccccc1N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)CC1,0,0.09067559,21849 -233844,COCCN(C(=O)CSc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.072574094,22661 -233851,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccc2c(c1)CCC2,0,0.20413332,13969 -233856,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.2103303,13561 -233885,Cc1ccnc(NC(=O)c2ccc(OCC3CCCO3)cc2)c1,0,0.21238899,13411 -233901,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])s1,1,0.3946221,5718 -233930,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.09620198,21558 -233932,N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.13900626,18648 -233943,Cc1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1O,0,0.11695005,20287 -233955,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2)cc1,0,0.15162717,17715 -233981,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.1553186,17461 -233991,CCCc1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc12,0,0.100633144,21327 -233998,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccccc1F,0,0.040263586,23359 -234018,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)s1,0,0.37813336,6164 -234021,CC(C)CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccccc3)cc2C1=O,0,0.14725368,18054 -234024,CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.053739246,23161 -234030,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccccc1F,0,0.12545519,19680 -234047,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(F)ccc2C)cc1,0,0.10654532,20972 -234051,CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1,0,0.08286066,22226 -234056,CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.30331814,8741 -234076,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(Br)cc1,0,0.19198525,14792 -234095,CC1CCCCC1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.08458941,22158 -234099,CCCCn1c(N)c(N(CC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.07276209,22655 -234102,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.40189144,5532 -234109,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.3407129,7316 -234116,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.1666268,16633 -234130,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.15765582,17292 -234131,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2ccc(Cl)cc2C)c1C,1,0.4114835,5280 -234132,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)c1,0,0.330251,7687 -234140,COC(=O)c1ccc(CNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.06836791,22805 -234162,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cn1,0,0.13621908,18867 -234198,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)N2CCOCC2)cc1,0,0.32713366,7787 -234211,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.18179993,15559 -234229,CCC(C)N(C(=O)Cn1c(=O)cnc2ccccc21)C1CCS(=O)(=O)C1,0,0.09811,21466 -234241,O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc2c(c1)OCO2,0,0.30586877,8645 -234293,COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.29441616,9111 -234302,CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1,0,0.2383188,11824 -234308,Cc1cccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c1O,0,0.119612835,20113 -234318,O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13750334,18759 -234320,CC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1,0,0.23889911,11794 -234321,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)c(F)c1,0,0.11891262,20167 -234327,COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.09462224,21644 -234340,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1,0,0.32406706,7908 -234345,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.083678484,22190 -234356,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(C)C1CCS(=O)(=O)C1)n2CC,0,0.115704834,20374 -234383,O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCC(C(F)(F)F)C1,0,0.2020732,14095 -234392,CC(C(=O)NC(=O)NC1CCCCC1)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.12625355,19614 -234394,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccccc2Cl)c1,0,0.15704171,17332 -234409,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10548495,21036 -234415,CC(C)CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.053865086,23159 -234434,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCCCn1ccnc1,0,0.12580925,19648 -234452,COc1ccccc1CNC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.1763262,15928 -234462,Cc1ccc(C)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.35496128,6850 -234497,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1,0,0.19197707,14793 -234499,Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1,0,0.099797145,21378 -234505,Cc1ccc(COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.2659586,10371 -234522,CCCCn1c(N)c(N(CC(C)C)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.09273938,21744 -234539,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1,0,0.19360325,14672 -234540,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1,0,0.10835971,20840 -234542,Cn1c(N)c(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c(=O)n(C)c1=O,0,0.21194737,13448 -234545,CC(C)CN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08245632,22241 -234546,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.028631402,23419 -234567,O=C(Nc1ncccc1O)c1ccc2c(c1)OCCO2,0,0.25718713,10826 -234569,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1,0,0.17103766,16322 -234573,CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C,0,0.20506077,13909 -234591,Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCC1,0,0.043229748,23336 -234593,O=C(NN=C1CCCC1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.71452916,989 -234613,CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2cccc(C)c2)cc1OCC,0,0.12869766,19455 -234615,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.27085453,10165 -234617,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)c1ccccc1,0,0.1713593,16296 -234632,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1C,0,0.24890304,11253 -234655,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)cc1,0,0.13863282,18669 -234656,CCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.40431842,5456 -234684,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F,0,0.20653465,13825 -234690,O=C(NC(Cc1ccccc1)C(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1,0,0.12621292,19617 -234691,Cc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1,0,0.17564994,15978 -234697,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.26564175,10384 -234709,O=C(COC(=O)COc1ccccc1)NCc1ccco1,0,0.073223606,22645 -234715,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.15578905,17419 -234728,O=C(CNC(=O)c1ccccc1F)NNC(=O)c1ccccc1O,0,0.109175295,20796 -234729,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(OC)c1,0,0.23584601,11956 -234732,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCCC1,0,0.06512113,22903 -234735,Cc1ccc(OCCNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.1563679,17383 -234739,N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.03048427,23414 -234763,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2ccccc2oc1=O,0,0.19922572,14294 -234773,COCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12931423,19421 -234782,CN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1,0,0.094083615,21674 -234793,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.06396255,22947 -234800,NC(=O)c1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)c([N+](=O)[O-])c1,0,0.06603263,22878 -234805,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17477404,16027 -234807,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1,0,0.116788164,20297 -234812,Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.2924002,9188 -234816,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2CCCCC2)c1,0,0.06684471,22856 -234817,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.16066425,17092 -234829,Cc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.23861055,11809 -234836,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1,0,0.15604134,17409 -234850,Cc1nnc(SC(C)C(=O)NC2CCCCC2C)s1,0,0.091418654,21812 -234861,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.18208353,15532 -234869,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1,0,0.109765664,20744 -234880,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.0942607,21663 -234883,COc1ccc(C(=O)NCC(=O)N2CCCC(C(F)(F)F)C2)cc1OC,0,0.056899793,23099 -234887,Cc1cc(NC(=O)C(C)SCC(=O)Nc2nnc(CC(C)C)s2)no1,0,0.06815815,22814 -234891,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)o1,0,0.3011625,8830 -234904,CCOc1ccc(OCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.05471563,23136 -234931,Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.118531674,20192 -234933,O=C1COc2ccc(C(=O)CSc3nnc(Cc4ccccc4)o3)cc2N1,0,0.37207898,6324 -234943,Cc1csc(NC(=O)C(C)Oc2ccc(Br)cc2)n1,0,0.17900799,15740 -234947,COCCNc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.12850852,19466 -234948,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)cn1,0,0.20159763,14130 -234987,O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.7833849,549 -234988,CC(C#N)(NC(=O)COC(=O)c1ccccc1NCCO)C1CC1,0,0.15861757,17225 -235005,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(-n2cccc2)c1,0,0.13831219,18697 -235021,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c(=O)[nH]c1=O,0,0.06285841,22972 -235023,CCOCCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.14809312,17973 -235048,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)n1,0,0.2133392,13350 -235058,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.13568826,18907 -235065,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.3547965,6855 -235095,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.19546042,14538 -235110,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O,0,0.30293155,8759 -235116,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.17945512,15717 -235122,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O,0,0.10586406,21011 -235157,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC,0,0.46941397,4082 -235190,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.16126414,17049 -235205,O=C(Nc1ccc(F)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.33335173,7573 -235206,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)cc1,0,0.2460368,11416 -235247,CC(C[N+](C)(C)C)OC(N)=O,0,0.17358436,16118 -235251,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.14245288,18389 -235264,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.34187624,7276 -235280,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.5434653,2859 -235300,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.1540294,17549 -235308,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-],0,0.09920506,21407 -235309,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.11445929,20451 -235316,O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccco1)c1ccco1,1,0.8236161,357 -235319,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCO2,0,0.7019774,1086 -235320,O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1,0,0.66290855,1428 -235322,CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21,0,0.87425864,152 -235323,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1,0,0.06941559,22770 -235365,Cn1nccc1C(=O)OCC(=O)Nc1cccc(Cl)c1,0,0.14659783,18096 -235366,COc1cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc(OC)c1OC,0,0.5931868,2222 -235381,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.6328536,1768 -235387,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0.25577712,10906 -235391,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0,0.15532328,17460 -235420,Cc1cc(C)c2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.44955006,4452 -235422,Cc1ccc(NC(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.15980344,17149 -235423,COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1OC,0,0.7930589,506 -235449,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,0,0.23910454,11786 -235459,O=C(O)C1CCCCC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.30062333,8852 -235481,CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(NC(C)=O)c3)CC2)c1,0,0.13009067,19347 -235482,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.16178215,17010 -235574,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0.5353794,2972 -235597,Cc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.10719886,20928 -235600,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1ncccn1,0,0.11990821,20092 -235606,CC(=O)c1ccccn1,0,0.1709947,16324 -235608,COc1cccc2sc(N)nc12,0,0.23209676,12198 -235620,Nc1cc(Cl)cc(C(=O)O)c1Cl,0,0.33414876,7540 -235648,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.73146266,849 -235651,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCSC)n3cc(CCO)nn3)CC2)n1,0,0.67577803,1308 -235663,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.4066237,5409 -235670,O=C(O)C1CCCC[C@H]1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.19598056,14495 -235684,O=C(Nc1ccc(F)c(F)c1)C1CCCCC1,0,0.13522808,18944 -235692,CC(C(=O)O)N(c1ccccc1Cl)S(C)(=O)=O,0,0.15028381,17817 -235693,CS(=O)(=O)N(CC(=O)O)c1cc(C(F)(F)F)ccc1Cl,0,0.17740548,15853 -235695,N#Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2)cc1,0,0.5223678,3128 -235708,COc1cccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)c1,0,0.65214616,1542 -235728,NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1,0,0.061552573,22998 -235762,CCC(C)(C)C(=O)O,0,0.26519394,10403 -235770,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1,0,0.662587,1432 -235794,O=C(NC(CO)(CO)CO)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.10105905,21284 -235799,Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O,0,0.5124233,3306 -235808,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.8597581,208 -235814,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.32450202,7891 -235834,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.37993395,6111 -235836,COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.8893519,119 -235861,C[C@H]1CN=C(N(C)C)N1CCCC1CCCC1,0,0.22197135,12832 -235867,C[C@H]1CN=C(N(C)C)N1CCC1CCCC1,0,0.22197135,12833 -235868,CC(C)CCN1C(N(C)C)=NC[C@@H]1C,0,0.19689241,14434 -235892,NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1,0,0.33964694,7348 -235899,O=C1NC(=O)C(=O)N1,0,0.18942206,14976 -235926,CC1=C2N=C(C=C3N=C(C(C)=C4[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O,0,0.08566665,22108 -235931,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,0,0.63342303,1761 -235956,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0,0.17265604,16188 -235962,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0,0.32726943,7784 -235993,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0,0.3631861,6595 -236014,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.20626876,13839 -236030,COc1cc(C(O)CO)ccc1OS(=O)(=O)[O-],0,0.26388124,10475 -236037,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0,0.22632007,12552 -236061,CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1,0,0.7613908,672 -236076,NC(N)=NC(N)=Nc1ccccc1,0,0.19930737,14287 -236105,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,0,0.20721449,13778 -236112,NC(=O)OCC(O)COc1ccc(Cl)cc1,0,0.18732217,15126 -236117,C[N+]1([O-])[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.25483721,10950 -236145,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.4733552,4002 -236149,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.24339953,11564 -236158,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.442258,4603 -236180,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC(C)C,0,0.13230234,19171 -236216,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0,0.65331256,1531 -236219,C=C[C@@]12CN(C)[C@H]3[C@H]1[C@@]1(C(=O)Nc4ccccc41)C1CC2[C@@H]3CO1,0,0.5023518,3472 -236228,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.16371197,16851 -236231,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0,0.3409193,7311 -236253,CCC(C)CCN1CCN=C1N(C)C,0,0.16817577,16521 -236265,CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC,0,0.3848086,5958 -236276,C=CCOc1ccccc1OCC(O)CNC(C)C,0,0.18545572,15279 -236278,NC(N)=NCc1cccc(I)c1,0,0.1827617,15482 -236281,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0,0.17275704,16181 -236311,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.3928727,5761 -236318,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,0,0.2734387,10029 -236319,CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O,0,0.30182076,8805 -236326,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.4902684,3675 -236340,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3c(Cl)cccc3Cl)c2)cc1,0,0.47128594,4041 -236344,N=C(N)SCCc1cnc[nH]1,0,0.22139755,12868 -236345,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.38898104,5866 -236364,Cc1ccc(C(=O)CN(CCC(=O)O)C(=O)c2ccncc2)cc1,0,0.1317952,19218 -236370,COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.8570231,218 -236371,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.31136122,8416 -236376,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.29574394,9051 -236399,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.115274176,20405 -236408,O=C(O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.2259568,12568 -236412,CCOc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1OCC,0,0.18742974,15117 -236432,CN(C(=O)CSc1nc2ccccc2o1)C1CCS(=O)(=O)C1,0,0.11579415,20371 -236459,Cc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1865144,15195 -236471,O=S(=O)(Nc1nc2ccccc2nc1N1CCN(CCO)CC1)c1cc(F)ccc1F,0,0.5040405,3438 -236494,COc1ccc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1OC,0,0.3970794,5658 -236498,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C,0,0.24905746,11245 -236516,O=C(COC(=O)c1ccc(O)cc1)c1ccc2c(c1)OCCO2,0,0.25657746,10863 -236523,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.15754701,17298 -236536,CC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1,0,0.038535044,23373 -236537,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCNCC1,0,0.18669377,15178 -236556,CC1CCCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C,0,0.08672784,22063 -236572,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13621828,18868 -236575,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1F,0,0.06731288,22832 -236582,CCC(=N\NC(=O)COc1ccccc1OC)/C(CC)=N/NC(=O)COc1ccccc1OC,0,0.116965495,20285 -236585,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O,0,0.08859681,21966 -236590,O=C(COc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.14749753,18030 -236591,Cc1ccc(OCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1C,0,0.18207213,15534 -236594,NC(=O)c1ccccc1OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.12265183,19896 -236606,O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12767214,19528 -236609,Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.3929117,5758 -236618,COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13842343,18689 -236638,COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.17350984,16127 -236646,COc1ccc(C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.24988389,11223 -236652,COc1ccc(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.11890113,20169 -236662,COc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1,0,0.062469535,22980 -236669,COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.11739655,20263 -236672,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ccc2c(c1)OCCO2,0,0.12622544,19616 -236681,CC(NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.25063425,11183 -236695,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(=O)n(C)c1=O,0,0.12569258,19652 -236699,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.14190663,18424 -236702,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.16653246,16644 -236708,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1,0,0.4763614,3947 -236732,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.16978389,16410 -236763,NC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)C1,0,0.09271573,21747 -236769,Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1C1CC1,0,0.10656352,20970 -236772,CC1CCCCC12NC(=O)N(CC(=O)N(C)Cc1nc3ccccc3c(=O)[nH]1)C2=O,0,0.10610996,21000 -236775,CNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.19418316,14625 -236776,Cc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1,0,0.18786688,15076 -236786,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)cc1,0,0.24321982,11579 -236803,CC(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18194592,15544 -236810,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1cccc(F)c1,0,0.18567836,15270 -236813,CC(C)n1ncc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21,0,0.38312343,6013 -236816,COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC,0,0.4069914,5399 -236823,CCOc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.13069119,19302 -236831,COc1ccc(CCNC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.065056175,22908 -236833,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)NCc1ccc(F)cc1)C2=O,0,0.044843093,23319 -236866,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.2529187,11075 -236887,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.16441105,16801 -236910,Cc1ccc(N2CC(C(=O)Nc3ccccc3OC(F)F)CC2=O)cc1,0,0.20194718,14105 -236912,CN(Cc1ccc(Cl)cc1Cl)C(=O)CCNC(=O)c1ccco1,0,0.18184403,15554 -236913,CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1ccccn1,0,0.1347875,18994 -236914,O=C(O)c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl,0,0.11079907,20676 -236927,COc1ccc(OCCOc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.48578745,3767 -236932,COc1cccc(NC(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)c1,0,0.29768854,8964 -236941,NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1,0,0.075425774,22539 -236946,COc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15830593,17242 -236948,COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)N1CCOCC1,0,0.11396646,20491 -236958,O=C(CNC(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.12294635,19873 -236960,O=C(CN1CCN(Cc2ccccc2)CC1)NNC(=O)c1ccccc1,0,0.17439623,16055 -236973,O=C(CCC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.24455887,11494 -236979,CCN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.060783364,23020 -237016,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2c1C,0,0.7700165,610 -237032,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2O)cc1,0,0.32653436,7817 -237035,COc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccnc3)cc2OC)cc1,0,0.16010275,17129 -237044,COCCn1c(O)c(/C=N/NC(=O)CSC(=S)N2CCCC2)c(=O)[nH]c1=S,0,0.20802808,13730 -237046,O=C(CCNC(=O)c1ccccc1Cl)NCC1COc2ccccc2O1,0,0.0903453,21869 -237058,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccccc3)CC2)cc1,0,0.15147072,17728 -237064,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2,0,0.19522057,14558 -237076,COc1cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(C)C,0,0.16032158,17114 -237079,CC(=O)c1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.0748003,22571 -237090,CC(Sc1ncccn1)C(=O)N1CCc2ccccc21,0,0.17475782,16029 -237092,COc1ccccc1OCCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.42280135,5036 -237114,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1,0,0.047789082,23272 -237119,COc1cc2nc(CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)[nH]c(=O)c2cc1OC,0,0.34124798,7295 -237120,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)c(C)c1,0,0.1658803,16693 -237134,Cc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.10793002,20871 -237145,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc(C(F)(F)F)cc1,0,0.13120429,19259 -237161,O=C(CNS(=O)(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12,0,0.094638616,21643 -237182,O=C(Nc1ccc2c(c1)OCO2)c1ccc(CO)cc1,0,0.25800738,10782 -237194,COc1ccccc1CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.107384056,20915 -237201,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.5775064,2404 -237207,O=C(CCc1nc(-c2ccccc2)no1)NCc1ccccc1CN1CCOCC1,0,0.1866515,15182 -237214,CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.32407957,7907 -237220,CC(C)OCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.123696156,19817 -237231,COc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.28329074,9571 -237243,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1ccccc1OC(F)F,0,0.16891107,16469 -237246,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCCC1,0,0.112636596,20564 -237266,CN1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21,1,0.64988405,1568 -237267,CN(C)C(CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccco1,0,0.56789935,2515 -237268,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CC1)C1CCS(=O)(=O)C1,0,0.13431427,19014 -237271,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1C(=O)O,0,0.36246237,6621 -237278,CC(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.18152425,15584 -237280,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.3317242,7631 -237301,Cn1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)c2ccccc21,0,0.12302895,19869 -237308,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.06203399,22990 -237316,CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NC1CCS(=O)(=O)C1,0,0.06391702,22948 -237319,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1,0,0.08216672,22252 -237357,COc1ccc(Cl)cc1NC(=O)COc1ccc2c(c1)OCO2,0,0.29005426,9277 -237360,CC1CCCCN1C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2,0,0.17236207,16218 -237373,O=C(CCC(=O)NNC(=O)c1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.16384843,16843 -237394,Nc1nc(COC(=O)CCC(=O)c2ccc(Cl)cc2)nc(Nc2ccccc2)n1,0,0.41078928,5294 -237396,CCN(Cc1cccs1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.16033119,17112 -237419,CC(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.13158238,19229 -237420,COc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.10441535,21105 -237425,CCC(CC)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.14678532,18078 -237433,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19975054,14248 -237448,O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.3536382,6892 -237461,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)c1C,0,0.1535211,17583 -237466,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.28477198,9509 -237468,Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.1879339,15074 -237478,CCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC(CC)C3)c(=O)[nH]c1=O,0,0.06587037,22883 -237480,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1,0,0.18044642,15657 -237492,CN(Cc1ccccc1F)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.08608646,22087 -237499,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.31808737,8147 -237503,CNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.16570835,16708 -237504,Cc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.10994469,20733 -237512,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2,0,0.23281439,12145 -237520,CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.31506738,8261 -237527,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCC1,0,0.12219291,19938 -237528,CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C1CCS(=O)(=O)C1,0,0.07294174,22652 -237532,O=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1,0,0.13954797,18608 -237534,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)c(C(C)=O)s3)c2)cc1,0,0.5907051,2249 -237545,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C(C)NC(=O)c2ccco2)c1,0,0.15161483,17719 -237549,Nc1c(N(Cc2ccco2)C(=O)c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.35619467,6805 -237561,Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.5928795,2224 -237572,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cnccn1,0,0.2515304,11142 -237573,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccnc1,0,0.21890318,13006 -237582,Cc1ccc(C)c(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,0,0.30818987,8551 -237588,O=C(NCC(c1ccccc1Cl)N1CCCC1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.11125566,20642 -237589,CCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.09122374,21824 -237591,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)cc1,0,0.14811678,17971 -237600,Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2SCC(=O)N2CCCC2)c(C)c1,0,0.0906982,21846 -237604,CN1C(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C(=O)C12CCCCC2,0,0.18025555,15675 -237610,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3ncsc3c2)c1,0,0.36783862,6463 -237613,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OC(F)F,0,0.28201255,9622 -237614,CC1(C)NC(=O)N(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O,0,0.1041906,21113 -237630,CC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC1CC1,0,0.076363176,22497 -237648,CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C(=O)C12CCCCC2,0,0.28315735,9580 -237660,COc1ccccc1CNC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.1619636,16997 -237664,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(=O)[nH]c1,0,0.17294705,16169 -237677,O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCCC2=O)cc1,0,0.18389718,15401 -237684,Cc1cc(OCC(=O)OCC(=O)N(C)Cc2ccccc2C)ccc1Cl,0,0.13668713,18827 -237718,CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.090432845,21863 -237734,CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccco1,0,0.3149081,8266 -237739,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1,0,0.15740399,17310 -237749,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2sccc2C(N)=O)CC1,0,0.10685519,20956 -237773,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(=O)[nH]c1,0,0.15706366,17331 -237781,CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.6109015,2019 -237789,CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O,0,0.14115916,18476 -237791,Cc1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.38392082,5989 -237802,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCc2ccccc2C1,0,0.2861619,9443 -237804,COCCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C,0,0.37127903,6352 -237811,Cc1cc(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl,0,0.058529135,23073 -237821,CC(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.31656384,8209 -237823,COc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc(OC)c1,0,0.12884028,19451 -237845,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccc(O)cc4)CC3)o2)cs1,0,0.11188236,20606 -237850,COc1ccc(CNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1OC,1,0.4476198,4494 -237860,Cc1cnc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cn1,0,0.27847412,9786 -237863,Cc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.19176653,14807 -237867,Cc1ccc(C)c(NC(=O)COC(=O)CCNC(=O)c2ccco2)c1,0,0.053446457,23167 -237881,Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(Cl)c1,0,0.3315494,7636 -237902,COc1cccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.12238259,19920 -237918,COc1cccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.17578077,15965 -237937,Cc1ccc(CNCc2cc(Cl)ccc2O)cc1,0,0.55480015,2698 -237956,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5390475,2919 -237964,COc1cc(OC)cc(C(=O)NCC(=O)N2CCCCCCC2)c1,0,0.090304025,21872 -237969,Cc1ccnc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1,0,0.28545746,9477 -237985,CC(=O)N1CCN(C(=O)COC(=O)c2oc3ccccc3c2C)CC1,0,0.12258865,19902 -238002,Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)c1,0,0.13004531,19355 -238014,CCCCC1CCC(C(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.12802935,19499 -238025,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.4597636,4245 -238027,CCCCn1c(N)c(N(CCOC)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.07254289,22663 -238031,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.20262134,14066 -238032,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.10009831,21361 -238051,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)sc1C,0,0.32133496,8008 -238053,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1c(C)cccc1C,0,0.18053222,15654 -238072,COc1cc2ccccc2cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.20638765,13829 -238097,CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.059202794,23050 -238116,Cc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)c(O)c1,0,0.45019993,4440 -238143,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.19047937,14906 -238159,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(Cl)c1,0,0.10426865,21111 -238179,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.18007928,15687 -238185,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCOCC1,0,0.052469213,23189 -238204,CCCCOc1ccc(C(=O)NCC(=O)N2CC(C)CC(C)C2)cc1,0,0.11567733,20377 -238216,CC1CC(C)CN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1,0,0.07454306,22587 -238224,NC(=O)c1ccc(Cn2c(C(=O)c3ccc(Cl)cc3)c3ccccc3[n+]2[O-])cc1,0,0.77404076,590 -238259,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.11837343,20204 -238260,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCCCc3ccccc32)O1,0,0.19532992,14549 -238271,COc1ccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09877796,21430 -238291,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.11764376,20239 -238292,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccc(C(C)(C)C)cc1,0,0.549623,2773 -238296,CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(C)s2)CC1,0,0.08228268,22245 -238300,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,0.21210016,13432 -238301,Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1S(=O)(=O)N1CCOCC1,0,0.08131727,22285 -238303,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.27419415,9993 -238305,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.12847191,19468 -238329,O=C(Cn1nc(-c2ccccc2)oc1=O)OCC(=O)c1ccc(F)c(F)c1,0,0.084034614,22176 -238333,CCC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.21906653,12998 -238378,CCOc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11247416,20571 -238384,CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)NC)c1C,0,0.18523732,15300 -238388,COCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18394125,15395 -238396,Cc1cccnc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.44388616,4568 -238403,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.114567645,20446 -238406,CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.04684732,23283 -238410,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.05638709,23111 -238417,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cn1,0,0.25857788,10744 -238427,CCOC(=O)C1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)C1,0,0.1360647,18876 -238443,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1,0,0.30288813,8761 -238445,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1OCC,0,0.32462665,7886 -238453,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccco1,0,0.073419444,22638 -238455,O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2,0,0.5660232,2538 -238471,O=C(C1COc2ccccc2O1)N1CCCCC1,0,0.17348327,16130 -238480,COc1cccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1,0,0.36160848,6647 -238483,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.25716794,10828 -238516,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.3137275,8313 -238517,O=C(CCC1CCCC1)NNC(=O)c1ccc(F)cc1,0,0.10055632,21332 -238529,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)COc1ccc(Cl)cc1,0,0.26209313,10567 -238534,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.15087955,17770 -238545,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSC(c1ccccc1)c1ccccc1,0,0.17531258,15998 -238547,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.17911871,15734 -238549,O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.3331933,7577 -238570,CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10448353,21096 -238573,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ncc(Cl)cc1Cl,0,0.142791,18366 -238584,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl,0,0.21884084,13008 -238590,COc1ccccc1C(=O)COC(=O)c1cccc(-n2cnnn2)c1,0,0.15718712,17326 -238599,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20081124,14175 -238612,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccco1,0,0.2998021,8878 -238618,CCOC(=O)C1=C(COC(=O)CCOc2cc(C)ccc2C)NC(=O)NC1C,0,0.24068937,11711 -238626,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1,0,0.17670609,15895 -238627,CCN(C(=O)COC(=O)C(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13394082,19051 -238630,CCCn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccncc1,0,0.07973662,22354 -238635,CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1,0,0.097372435,21503 -238642,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.1505119,17795 -238659,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1,0,0.102339596,21213 -238682,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2cccnc2)c1,0,0.2706908,10172 -238685,O=C(NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1O,0,0.26222783,10562 -238714,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19564545,14525 -238720,O=C(CCC(=O)N1CCOCC1)NCc1cccc(C(F)(F)F)c1,0,0.066909686,22853 -238721,COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1,0,0.13825436,18703 -238725,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)nc2n1,0,0.048881494,23255 -238726,O=S(=O)(NCCC1=CCCCC1)c1ccccc1Br,0,0.18847288,15038 -238742,Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.119244605,20139 -238748,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccncc1,0,0.10062486,21328 -238752,CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C1=O,0,0.2697087,10220 -238753,COCCN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04397131,23331 -238777,CS(=O)(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.16838476,16504 -238782,Cc1cc(C)n(CCCNC(=O)c2ccc(C)o2)n1,0,0.1526341,17643 -238784,O=C(COC(=O)c1ccccn1)NC(=O)c1ccccc1,0,0.13652074,18842 -238789,CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1cc(Cl)ccc1C,0,0.121894814,19959 -238792,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1Cl,0,0.4727322,4010 -238807,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CC2)cc1,0,0.102959186,21181 -238819,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.16975169,16413 -238833,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.10432757,21108 -238848,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.20858237,13687 -238855,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.090695426,21847 -238866,CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1,0,0.13365449,19074 -238870,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.12602793,19630 -238872,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.16263528,16942 -238882,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.10051013,21335 -238889,CCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.060673546,23022 -238910,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(C)=O)CC1,0,0.074958585,22563 -238923,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccccc2F)C1=O,0,0.09511761,21613 -238925,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.061193433,23011 -238937,CCc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.0570467,23098 -238944,CCOCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc(C)c(C)c2c1=O,0,0.18402684,15389 -238952,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3cc(C)ccc3C)CC2)c(C)c1,0,0.11096473,20667 -238965,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.21606353,13179 -238967,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.10092567,21296 -238979,Cc1cc(C)n(CC(=O)NNC(=O)CC(C)c2ccccc2)n1,0,0.09109473,21831 -238993,Cc1cccnc1NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.2091117,13646 -238997,CCOc1ccc(NC(=O)CN(C)C(=O)c2nc3nc(C)cc(C)n3n2)cc1OCC,0,0.0679959,22816 -239003,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1O,0,0.18399844,15390 -239012,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)s1,0,0.36681917,6488 -239013,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06969812,22755 -239025,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.047775857,23273 -239028,CSc1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,0,0.12162674,19980 -239070,CC(OC(=O)Cc1ccccc1F)C(=O)Nc1ccc(Cl)cn1,0,0.18649426,15197 -239081,Cc1ccc(OCCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.4755945,3964 -239086,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2c(F)cccc2Cl)cs1,0,0.38406852,5981 -239095,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.23406015,12057 -239096,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1,0,0.49450314,3593 -239105,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCOc2ccccc2OC)c1,0,0.24410245,11519 -239132,CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.14420336,18266 -239148,CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.078288294,22419 -239149,CCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08138577,22279 -239154,CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.101949856,21243 -239169,Cc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.18476893,15333 -239203,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1,0,0.06429323,22933 -239205,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC1CCCCC1C,0,0.10797845,20867 -239235,CC1CCCC(NC(=O)C2COc3ccccc3O2)C1C,0,0.29869023,8924 -239246,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.056553386,23107 -239275,Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)coc2c1,0,0.20636807,13831 -239278,O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1,0,0.55364925,2711 -239299,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCC(O)CC1,0,0.09585933,21575 -239309,O=C1OC(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c2ccccc21,0,0.32339692,7935 -239312,CC(C)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.104031004,21120 -239351,CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cnc(C)cn1,0,0.07203945,22681 -239357,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3cccc(Br)c3)cc2)cc1,0,0.49215716,3642 -239365,CCOc1ccc(OCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.072159074,22676 -239373,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2)CC1,0,0.10481533,21079 -239389,CCN(C(=O)COC(=O)CCC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11437017,20460 -239392,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)c1,0,0.15046117,17804 -239396,O=C(COC(=O)Cc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.055061888,23129 -239400,O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.13515015,18948 -239402,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.15509127,17483 -239405,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1,0,0.16746686,16578 -239420,CCOCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.23413259,12053 -239430,CCN(C(=O)COC(=O)CSc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.058591306,23070 -239438,CCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1380161,18716 -239468,Cc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1,0,0.2470221,11352 -239476,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.102807045,21192 -239492,Cc1cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br,0,0.2018522,14111 -239503,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc(CC)c1,0,0.2966757,9017 -239504,CN(Cc1ccc(OC(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13202815,19201 -239511,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)cc1,0,0.37907678,6132 -239517,O=C(COC(=O)c1ccccc1O)NNC(=O)c1ccc(Br)cc1,0,0.11714456,20275 -239519,Cc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.18434024,15357 -239564,Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)c(C)c1Cl,0,0.2563324,10875 -239565,COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1,0,0.15397105,17553 -239566,COc1ccc(NC(=O)CN(C)CC(=O)NCC2CCCCC2)cc1,0,0.12763342,19530 -239567,O=C(COC(=O)COc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.06650125,22865 -239574,COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2SC)c1,0,0.24357842,11555 -239578,Cc1cc(C(=O)Nc2nnc(C3CC3)s2)c(C)s1,0,0.22505099,12633 -239595,Cc1cc(C)cc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.15899599,17201 -239600,Cc1cc(F)ccc1NC(=O)Cn1c(C)csc1=O,0,0.16284171,16929 -239623,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,0,0.31777328,8164 -239651,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccc(Cl)c1,0,0.29982507,8877 -239652,CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCS(=O)(=O)C1,0,0.046126932,23297 -239657,CN(C(=O)c1cc(Cl)c2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22019924,12937 -239660,COc1ccc(C(=O)N(C)Cc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.12605344,19628 -239662,CCOc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1,0,0.11163225,20617 -239670,COc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.27878448,9775 -239671,Cn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O,0,0.11219681,20587 -239673,O=C(NCc1ccccc1CN1CCCC1)c1cc2cc(Cl)ccc2o1,0,0.6448588,1619 -239679,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CC1,0,0.084702365,22155 -239680,CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.05289362,23182 -239690,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.06399422,22945 -239691,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.486704,3742 -239722,Cc1ccc(S(=O)(=O)NC2CCSC2=O)cc1C,0,0.22767943,12470 -239724,CCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.11682381,20292 -239732,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)ccc1N1CCCC1,0,0.3766259,6202 -239747,CN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CCCCC1,0,0.105727784,21019 -239760,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.09247166,21757 -239773,CC(NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Br)cc1,0,0.20630915,13835 -239776,N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccccc1,0,0.092004314,21781 -239778,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccccc1F,0,0.13353048,19085 -239785,CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.16327089,16891 -239790,COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.28868312,9335 -239794,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc2c(s1)CCC2,0,0.458693,4268 -239808,CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCC2)c(F)c1,0,0.10179042,21250 -239811,Cc1ccc(C(=O)COC(=O)c2cc(C)no2)c(C)c1,0,0.20749989,13765 -239843,CC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16659765,16636 -239864,CC(C)c1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.09699102,21520 -239872,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1496936,17866 -239880,Cc1ccccc1NC(=O)CON=C(N)c1ccccc1,0,0.12194189,19952 -239895,Cc1ccc(CN2CC(C(=O)Nc3ncc(C)s3)CC2=O)cc1,0,0.2803997,9700 -239910,Cc1ccc(OC(C)C(=O)N(C)c2ccccc2)c([N+](=O)[O-])n1,0,0.30415484,8710 -239919,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c(C)c1,0,0.22704662,12504 -239928,Cc1ccc(NC(=O)CCN2C(=O)NC(C)(C)C2=O)cc1F,0,0.109318815,20788 -239942,CCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07625633,22503 -239943,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O,0,0.2969909,8999 -239946,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1CCCC1,0,0.07314647,22648 -239951,O=C(COC(=O)c1ccc(Br)o1)NC1CCCc2ccccc21,0,0.17141183,16291 -239955,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1988181,14321 -239956,Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CC1CCCO1,0,0.17081815,16335 -239960,Cc1cc(C)c(NC(=O)CSCc2c(C)noc2C)c(C)c1,0,0.28144044,9655 -239971,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1,0,0.14112197,18478 -239980,COc1ccc(-n2nnnc2SCC(=O)N2CCCC2=O)cc1,0,0.10100656,21287 -239985,Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1,0,0.29852116,8932 -239988,CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.15041652,17809 -239992,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14415386,18272 -240021,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1F,0,0.3043707,8704 -240024,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.39703432,5660 -240038,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCCCC1,0,0.13212399,19186 -240050,Cc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.5869713,2293 -240053,O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,0,0.15483662,17496 -240097,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16989659,16400 -240098,Cc1ccsc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1,0,0.2646826,10426 -240103,COc1ccccc1S(=O)(=O)N1CCn2cccc2C1C,0,0.21176817,13464 -240107,Cc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.21442303,13277 -240113,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N1,0,0.293328,9156 -240125,CCc1noc(C)c1C(=O)OCC(=O)c1ccc(OC)c(OC)c1,0,0.18573199,15264 -240141,CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.33632582,7457 -240143,COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.24855895,11269 -240157,Cc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.08894352,21948 -240197,CC1CC(C)CN(C(=O)CSc2ncnc3sccc23)C1,0,0.16673368,16624 -240201,COc1ccc(OC)c(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.20345588,14009 -240211,Cc1ccc(C)c(SCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.1112734,20639 -240237,CCC(=O)c1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.16693683,16612 -240238,Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c2)cs1,0,0.18439502,15354 -240251,COc1cccc(CCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1OC,0,0.17126654,16305 -240264,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.05302964,23175 -240295,CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.12926717,19424 -240296,NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.20363043,13994 -240305,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2,0,0.56337684,2575 -240329,CC(Sc1nnnn1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.053537972,23165 -240337,COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc2c1OCCO2,0,0.2640864,10461 -240354,CC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CCCCC3)C2=O)cc1,0,0.078534104,22409 -240369,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.08580561,22100 -240375,Cc1noc(C(C)C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.3375598,7424 -240406,O=C(CCc1c[nH]c2ccccc12)NN1C(=O)NC2(CCCCC2)C1=O,0,0.11152259,20625 -240413,CCN1C(=O)C(=O)N(CC(=O)N2CCC(C)Sc3ccccc32)C1=O,0,0.12551732,19674 -240429,COc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09535079,21602 -240438,O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.12769395,19525 -240443,Cc1cc(C)cc(C(=O)NCC(=O)NNC(=O)CSc2ccccc2F)c1,0,0.14286214,18358 -240469,O=C(COC(=O)c1cccs1)NNC(=O)c1ccc(Cl)cc1,0,0.13310622,19115 -240471,CC(c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)NC2CC2)CC1,0,0.22664915,12530 -240473,CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.31898388,8106 -240479,Cc1cccc(Nc2nnc(SCC(=O)NC(=O)CN3CCCC3=O)s2)c1,0,0.13865891,18666 -240500,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],0,0.5607204,2618 -240502,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0,0.4205894,5085 -240581,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1cccs1,0,0.19360244,14673 -240587,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.19348347,14682 -240593,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N(C)Cc1nc3ccccc3c(=O)[nH]1)C2=O,0,0.14886023,17934 -240629,Cc1cc(=O)oc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc12,0,0.29656422,9022 -240631,CC(C)CN(C(=O)Cn1ccccc1=O)C1CCS(=O)(=O)C1,0,0.06520585,22901 -240636,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccccc1,0,0.2962701,9029 -240637,CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.05271214,23184 -240686,CC(=O)c1ccc(N2CCN(CC(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)c(F)c1,0,0.1182968,20207 -240689,CC(Oc1ccc(Br)cc1)C(=O)NC1CCCCCC1,0,0.19888638,14317 -240697,CC(C)N1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.1150045,20420 -240704,COc1ccccc1C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)C,0,0.17410362,16084 -240712,CC(C)Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.24876846,11260 -240734,COc1ccc(C)cc1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.114926875,20425 -240736,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.1441639,18269 -240738,CCOc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.503222,3448 -240741,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.18542656,15283 -240768,NC(=O)C1CCCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1,0,0.056377612,23112 -240777,Cc1ccc(OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(Br)c1,0,0.5963771,2191 -240787,CC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O,0,0.0803169,22324 -240788,CC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.16771285,16553 -240793,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.09089232,21838 -240799,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12,0,0.31324023,8337 -240802,CCOc1ccccc1N1CCN(C(=O)c2cc3ccccc3cc2OC)CC1,1,0.80963385,419 -240806,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.089502215,21921 -240817,Cc1cc(C(=O)OC(C)C(=O)Nc2cccc(Cl)c2)on1,0,0.16473675,16784 -240819,CC(C(=O)Nc1ccccc1C#N)N1C(=O)NC2(CCCCCC2)C1=O,0,0.15534988,17458 -240820,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1,0,0.21274874,13390 -240830,CCN(Cc1ccc(OC)c(F)c1)C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21545029,13213 -240831,Cc1csc2nc(COC(=O)c3cccc(N(C)C)c3)cc(=O)n12,0,0.15492086,17493 -240835,Cc1cc(C)cc(-c2nnc(SCC(=O)NC3CC3)o2)c1,0,0.12291243,19876 -240851,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1,0,0.09281295,21740 -240859,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.20768203,13754 -240887,O=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CCN1,0,0.23400724,12064 -240914,O=C(COC(=O)c1c[nH]c2ccccc12)NC1CCCC1,0,0.120782435,20024 -240915,Cc1ccnc2nc(C(=O)OCC(=O)N3CC(C)CC(C)C3)nn12,0,0.06584205,22884 -240925,CC1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)CC(C)O1,0,0.21440192,13278 -240935,CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.13889152,18656 -240939,CCn1nnnc1SCC(=O)N1c2ccccc2NC(=O)CC1C,0,0.114257395,20471 -240947,COc1ccccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1,0,0.20696624,13794 -240950,COc1ccccc1CN(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.115022354,20415 -240962,Cc1cc(C)cc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)c1,0,0.26384354,10477 -240964,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.21702431,13117 -240973,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.28155628,9642 -240985,COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.116263345,20333 -240993,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1,0,0.38786936,5888 -241008,CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.10658729,20968 -241009,CC(C(=O)O)C(=O)O,0,0.1608657,17081 -241026,CC(Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCNC1=O,0,0.083737426,22185 -241031,O=C(O)/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.24596691,11418 -241044,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCc2ccccc21,0,0.06995364,22746 -241051,COc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCCCC1,0,0.1301553,19339 -241059,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br,0,0.35631964,6800 -241062,COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.16247985,16958 -241070,Cc1cc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)no1,0,0.38120264,6066 -241077,CCN(C(=O)CSc1nc2ccccc2n1C)C1CCS(=O)(=O)C1,0,0.09000582,21886 -241083,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1[N+](=O)[O-],0,0.22523873,12616 -241092,COCCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.13534835,18929 -241109,CC(C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1C(=O)C2CC=CCC2C1=O,0,0.13645577,18849 -241111,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.21971783,12964 -241113,COc1ccccc1-n1cnnc1SCC(=O)NC1CCCCC1,0,0.17107855,16319 -241118,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,0,0.7507701,733 -241132,CC(=O)c1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.10510601,21062 -241142,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1,0,0.07469515,22579 -241145,COc1cccc(-n2cnnc2SCC(=O)NC2CC2)c1,0,0.13777271,18731 -241146,CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1cccs1,0,0.1254876,19678 -241156,CC(Sc1nnc(-c2cccnc2)o1)C(=O)NC1CCCCC1,0,0.11308681,20532 -241166,CCN(Cc1ccc(OC)c(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.51264316,3303 -241180,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.066575445,22862 -241206,COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1S(=O)(=O)N1CCOCC1,0,0.12737387,19545 -241223,NC(=O)c1ccc(NC(=O)COC(=O)CCCOc2ccccc2)cc1,0,0.05729512,23094 -241231,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.104968056,21068 -241238,CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccco2)CC1,0,0.38463604,5966 -241240,O=C(NCc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.13754454,18753 -241256,COc1cccc(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.31061786,8449 -241268,COc1cccc(CC(=O)OCC(=O)c2cc(OC)ccc2OC)c1,0,0.16941182,16432 -241286,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)sc2c1,0,0.24506104,11463 -241288,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.11352523,20510 -241291,CC(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1,0,0.56362003,2571 -241308,CCCn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.25407282,11000 -241312,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.14926168,17907 -241315,CCCCN(C(=O)C(CCSC)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.033660486,23397 -241316,COc1cc2ccccc2cc1C(=O)NC1CCCCC1,0,0.3415473,7286 -241319,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.2602349,10665 -241325,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.0987383,21436 -241334,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.059085045,23056 -241336,CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccccc1-c1ccccc1,0,0.50373375,3442 -241353,COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.17705603,15878 -241359,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.110303655,20710 -241373,N/C(=N/O)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.27995998,9718 -241389,CC1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.14355442,18312 -241407,Cc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-],0,0.15589723,17418 -241429,CN(CC(=O)NCC1CCCCC1)CC(=O)Nc1ccc(F)cc1,0,0.13632935,18859 -241432,CCc1cccc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)c1,0,0.2477493,11307 -241433,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1C,0,0.09511681,21614 -241435,COc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.3040347,8717 -241467,CCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.1922954,14762 -241473,Cc1ccc(C)c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.16967228,16418 -241487,Cc1ccc(Cl)cc1N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.28612623,9446 -241511,Cc1cc(C(=O)NCc2ccco2)sc1C,0,0.26387528,10476 -241519,CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-],0,0.77400506,592 -241527,Cc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4cccs4)o3)CCC2=O)c1,0,0.24136068,11672 -241530,Cc1cc(C)cc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.14245775,18388 -241534,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc2c(s1)CCCC2,0,0.16317974,16904 -241565,CCCn1c(NC(=O)CCNC(=O)c2ccccc2Cl)nc2ccccc21,0,0.2013948,14143 -241570,CCc1ccc(NC(=O)C(C)Sc2nnc(CN3CCCC3)o2)cc1,0,0.10959584,20760 -241573,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.27528787,9938 -241579,CC1CCCCC12NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.062478013,22979 -241583,NC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,0,0.4612657,4217 -241585,Cn1ccc(NC(=O)c2ccc(Cl)cc2)n1,0,0.2027724,14053 -241601,N#CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCCC1,0,0.084949106,22144 -241606,O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12347083,19835 -241613,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2c(C)noc2C)c1C,0,0.43898892,4681 -241618,COc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.24592055,11423 -241619,Cc1occc1-c1nnc(SC(C)C(=O)Nc2ccccc2F)o1,0,0.16452487,16796 -241631,Cc1ccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)cc1C,0,0.28112406,9668 -241635,O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1cccc(F)c1,0,0.11501375,20418 -241637,COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ncccn2)CC1,0,0.56657994,2531 -241640,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.17597418,15948 -241642,N#Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1Cl,0,0.20154987,14131 -241651,Cc1occc1-c1nnc(SCC(=O)NC2CCCCC2C)o1,0,0.11488119,20430 -241653,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.08095076,22303 -241677,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.10470261,21086 -241686,CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ncnc2sccc12,0,0.42204186,5048 -241693,CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)o1,0,0.12227858,19928 -241708,CCCCC1(Br)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.4195552,5111 -241713,Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.10848064,20836 -241723,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NC1(C)CCS(=O)(=O)C1,0,0.051792048,23202 -241730,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.2664049,10349 -241732,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)COc1ncnc2ccccc12,0,0.22580984,12582 -241750,Cc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1,0,0.14024524,18543 -241766,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1,0,0.19508985,14566 -241767,CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1,0,0.30862,8527 -241768,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCC2)CC1,0,0.06656779,22863 -241770,Cc1cccc(NC(=O)CN2CCN(CC(=O)NCC3(N4CCCCC4)CCCCC3)CC2)c1C,0,0.22550109,12601 -241773,CCC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.25716582,10829 -241782,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccccc2)s1,0,0.10726734,20923 -241784,NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)c2ccccc12,0,0.08684072,22056 -241811,O=C(CNC(=O)OCc1ccccc1)Nc1ccc(F)cc1,0,0.15657952,17365 -241856,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.16970308,16415 -241877,Cc1cccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)c1,0,0.10782858,20877 -241886,CCc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.3514161,6954 -241890,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.08953192,21919 -241907,CC(C)Oc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.14599599,18137 -241912,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2C)ccc1OC(F)F,0,0.14058265,18514 -241916,CC(=O)Nc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.07461403,22583 -241926,COc1cc(NC(=O)CSc2nnc3ccccn23)cc(OC)c1,0,0.1028508,21188 -241962,CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)C1CCS(=O)(=O)C1,0,0.12185403,19960 -241968,COc1ccc(NC(=O)/C(N=Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)=C(\C)O)cc1,0,0.397391,5652 -241974,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.06868638,22792 -242012,COc1cc(OC)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1OC,0,0.07981092,22350 -242015,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.17416324,16079 -242037,CCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1OC,0,0.27847245,9787 -242048,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.11434341,20465 -242050,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O,0,0.09865465,21438 -242051,Cc1cc(NC(=O)CON=C(N)CC(=O)Nc2ccccc2Cl)ccc1Br,0,0.20603393,13852 -242053,CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(C)s2)cc1OC,0,0.17576574,15968 -242080,O=C(CNC(=O)c1ccccc1Br)NNC(=O)c1cccs1,0,0.11912374,20151 -242081,O=C(CCOc1cccc(Br)c1)NNC(=O)COc1ccc(F)cc1,0,0.23081939,12277 -242103,COc1cc(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1OC,0,0.10077887,21311 -242105,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.063029274,22966 -242121,N#Cc1cccc(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)c1,0,0.07424718,22605 -242135,CN(C(=O)c1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1,0,0.53417015,2984 -242136,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1,0,0.2624826,10549 -242142,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)cc1,0,0.08288395,22223 -242146,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1C(F)(F)F,0,0.36755303,6468 -242147,CCOc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.124337785,19764 -242158,CC(Oc1cccc(F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19571748,14517 -242178,CC1CCCCC12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O,0,0.05324459,23173 -242179,COc1ccccc1NC(=O)CSc1nnc2ccccn12,0,0.12722534,19555 -242189,CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.10975052,20745 -242198,N#CCCN(C(=O)COC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.21520473,13228 -242199,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1,0,0.3706279,6372 -242206,COc1ccc(CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.05321272,23174 -242209,O=C(COC(=O)c1n[nH]c2ccccc12)NCCc1ccc(Cl)cc1,0,0.19556193,14529 -242216,CCCOc1ccc(C=Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.35891625,6717 -242219,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1,0,0.069107056,22781 -242239,COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(OC)c1O,0,0.57368004,2455 -242241,CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1,0,0.42137504,5067 -242244,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18096204,15623 -242255,COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.26556998,10389 -242256,O=C(NCC(c1ccco1)N1CCCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,1,0.67866415,1285 -242259,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1ccc2c(c1)CCC2,0,0.20306927,14037 -242275,Cc1cccc(C(=O)OCC(=O)NCC2CCCO2)c1O,0,0.09449145,21652 -242276,Cc1cccc(C(=O)NC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)c1,0,0.14786038,17999 -242280,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.18791428,15075 -242282,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(SC(F)F)cc1,0,0.19687784,14435 -242304,CN(C(=O)COc1ncnc2sccc12)C1CCCCC1,0,0.20702218,13790 -242319,COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OCC#N,0,0.31675503,8204 -242344,Cc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1,0,0.10819577,20848 -242346,COc1cc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OC(F)F,0,0.1857151,15266 -242361,CC1CCCC(NC(=O)COC(=O)c2cn(C)c3ccccc23)C1C,0,0.1557601,17421 -242415,O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)N1CCCC1,0,0.21933506,12987 -242419,CCC(C)c1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.22978756,12359 -242427,Cc1ccc(CN2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.06962953,22760 -242430,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1OC(F)F,0,0.15204373,17683 -242449,CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.22259055,12786 -242460,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccncc1,0,0.081274815,22287 -242463,CCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)NC3CC3)c2c1C,0,0.4469365,4515 -242465,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.29927015,8897 -242470,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccccc1F,0,0.12655656,19604 -242473,Cc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.31941813,8094 -242483,COc1ccc(C(C)(C)C)cc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.29327103,9159 -242486,Cc1cc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1C(C)C,0,0.28846914,9342 -242490,O=C(OCCOc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23578008,11962 -242504,COc1ccc(CC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.07695909,22475 -242509,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.40824148,5366 -242526,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.09492115,21625 -242529,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c1,0,0.069691055,22756 -242534,CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OCC,0,0.1853976,15284 -242539,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.2041681,13965 -242554,Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.12007565,20080 -242562,CC(Oc1ccc(C#N)cc1)C(=O)NC1CCCC1,0,0.12770389,19523 -242586,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccc(Cl)c1,0,0.25767425,10794 -242591,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1,0,0.2929845,9173 -242593,O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccnc1,0,0.30066144,8850 -242594,CC1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.06978913,22753 -242599,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(C)C2CCN(C)CC2)cc1,0,0.30087173,8844 -242600,COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.21813717,13053 -242606,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.33555377,7489 -242615,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.06709709,22845 -242629,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.44741496,4501 -242640,CCC(C(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.16932453,16437 -242641,O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12245188,19918 -242642,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)c1C,0,0.48890805,3699 -242646,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1Cl,0,0.42753798,4941 -242649,COc1ccccc1N1CCN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CC1,0,0.08901813,21945 -242653,CCOc1ccc2oc(C(=O)OCC(=O)NC3CCCCC3)c(C)c2c1,0,0.25644848,10871 -242654,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)s1,0,0.17753,15848 -242683,O=C(COC(=O)c1ccc(F)cc1F)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.25097838,11163 -242685,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc(F)cc1,0,0.1958327,14506 -242697,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.04889891,23254 -242698,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.20962594,13605 -242701,CC1CCCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C,0,0.08858353,21967 -242721,Cc1cccc(OCC(=O)NCC(C)(C)N2CCOCC2)c1,0,0.112956,20541 -242729,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.14945152,17888 -242740,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1cccc2ccccc12,0,0.27001694,10201 -242757,CC(C)(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCOCC1,0,0.18334047,15438 -242759,Cc1nn(CC(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-],0,0.095609486,21591 -242760,CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)C1CCS(=O)(=O)C1,0,0.18247627,15507 -242767,O=C(COc1ccc(Cl)cc1Br)NC1CC1,0,0.2168272,13129 -242774,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.18615042,15227 -242785,CCOC(=O)Cc1csc(NC(=O)c2ccc(N3CCOCC3)cc2[N+](=O)[O-])n1,0,0.21329604,13354 -242795,Cc1ccc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1,0,0.15012771,17832 -242801,COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.26440343,10444 -242802,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ncc(C)s2)cc1,0,0.59848064,2169 -242806,O=C(NCC1COc2ccccc2O1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.13491875,18976 -242811,Cc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.11017854,20717 -242825,CC1CCN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1,0,0.07821566,22424 -242836,COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1,0,0.32572177,7855 -242857,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cs1,0,0.07337403,22640 -242869,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1,0,0.16260456,16947 -242874,Nn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1,0,0.1924526,14749 -242882,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)c(F)c3F)cc2)c1C,0,0.39831653,5632 -242896,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10545355,21039 -242903,O=C(N/N=C/c1ccc(F)c(F)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.28170845,9634 -242906,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.13483004,18988 -242915,O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1,0,0.16232923,16973 -242916,Cc1ccc(OCC(=O)OCC(=O)Nc2cccnc2Cl)cc1C,0,0.14067082,18507 -242918,Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1,0,0.44223168,4605 -242919,COC(=O)c1sc(S(=O)(=O)Oc2ccccc2NC(C)=O)c(C(=O)OC)c1C,0,0.3255881,7859 -242929,O=C(CN1CCCC1c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15969853,17158 -242938,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)s3)CC2)c1,0,0.10958428,20761 -242979,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.081930816,22257 -242994,O=C(COC(=O)C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.07930537,22373 -243002,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.118913345,20166 -243016,CN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.077903844,22435 -243022,O=C(O)c1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)ccc1O,0,0.25119773,11155 -243030,CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.06534551,22899 -243034,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccs2)c1,0,0.19724026,14412 -243063,Cc1ccc(C)c(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1,0,0.14046107,18525 -243067,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)c(F)c1,0,0.3507285,6973 -243080,COc1ccc(C)cc1NS(=O)(=O)c1ccc(Cl)nc1,0,0.33511236,7509 -243095,Cc1ccc(F)cc1NC(=O)CSCc1c(C)noc1C,0,0.32878986,7728 -243100,Cc1cccc(C)c1NC(=O)COC(=O)CCc1c[nH]c2ccccc12,0,0.10783667,20876 -243151,Cc1ccc(NC(=O)CCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.079985835,22342 -243172,CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1,0,0.06466925,22922 -243195,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15114872,17747 -243207,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1,0,0.49251962,3637 -243213,Cc1cccc(NC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1C,0,0.24192885,11651 -243223,CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.094650246,21640 -243232,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OC,0,0.056424562,23110 -243238,O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.6237089,1868 -243241,CCCCn1c(N)c(N(C)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.20581335,13865 -243244,CC(NC(=O)C(NS(=O)(=O)c1cccs1)C(C)C)c1ccc(S(N)(=O)=O)cc1,0,0.14134233,18464 -243291,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)cc1,0,0.32344162,7932 -243313,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.17350008,16128 -243337,Cc1cc(OCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl,0,0.2007729,14178 -243355,COc1cccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)c1,0,0.080358915,22322 -243357,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)c(C)c1,0,0.42291078,5035 -243371,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1,0,0.18406215,15386 -243376,COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1,0,0.21200427,13444 -243412,CC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.18707433,15152 -243420,COc1cc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC,0,0.19127105,14847 -243434,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.08561879,22110 -243439,CCCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccccc1C,0,0.1159824,20354 -243448,COc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1OC,0,0.11896569,20161 -243457,Cc1cc(C(C)(C)C)ccc1OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.31367263,8315 -243482,CCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)NC1CCS(=O)(=O)C1,0,0.122222565,19935 -243503,CC(C)Nc1nnc(SCC(=O)Nc2sccc2C#N)s1,0,0.26978043,10216 -243521,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1F,0,0.13561442,18912 -243530,CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)NC1C,0,0.16259533,16949 -243536,O=C(COC(=O)c1cncc(Br)c1)NCC12CC3CC(CC(C3)C1)C2,0,0.15697213,17337 -243538,CCOc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1OCC,0,0.14071119,18503 -243539,COCCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.43577674,4753 -243555,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1,0,0.1010604,21283 -243556,CC(C)n1cnnc1SCC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.12510322,19716 -243581,CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.16816548,16522 -243587,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cccc(Br)c1,0,0.1394508,18612 -243588,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc2C1,0,0.21190302,13452 -243600,O=C(CSc1nc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1,0,0.23410667,12055 -243610,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.032826137,23406 -243619,COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.2516731,11133 -243628,N#CCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.12600291,19636 -243643,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.19545965,14539 -243653,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2,0,0.58847034,2278 -243654,O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.11007634,20724 -243666,Cc1cccc(NC(=O)CNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1C,0,0.21142589,13483 -243682,CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.13188453,19208 -243683,CCCCn1c(N)c(N(CC)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.045012344,23314 -243684,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1cccc(F)c1,0,0.0867464,22062 -243691,Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C,0,0.20689036,13801 -243698,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.077227384,22462 -243718,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cncc(Br)c2)C1,0,0.1993981,14278 -243738,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O,0,0.07898662,22384 -243739,O=C(Nc1nccs1)C1CC(=O)N(CCc2ccccc2)C1,0,0.12807834,19495 -243750,COCc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.123059824,19864 -243765,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.0913055,21821 -243777,COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.11023867,20713 -243800,Cc1cc(C)c(NC(=O)CNC(=O)CNC(=O)C2CCCCC2)c(C)c1,0,0.10443885,21102 -243833,COc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.15148523,17727 -243859,Cc1nnc(SCC(=O)Nc2cccc(Br)c2)s1,0,0.09460955,21646 -243860,COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1,0,0.07248497,22666 -243866,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.10881431,20819 -243873,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1C,0,0.08201315,22254 -243874,CC1CCCC(NC(=O)COC(=O)c2ccc3ncsc3c2)C1C,0,0.2699949,10202 -243886,COCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.301658,8813 -243890,N#Cc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.13810803,18710 -243892,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.22774638,12467 -243911,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,0,0.3504462,6992 -243916,COc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1S(=O)(=O)N1CCCCC1,0,0.30508998,8672 -243918,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.11276826,20556 -243966,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccccc1,0,0.09174706,21792 -243978,COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-],0,0.1885951,15027 -243999,N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.2809891,9671 -244007,CC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.16373484,16850 -244012,O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1,0,0.11053642,20693 -244016,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nccnc2N)c1C,0,0.19745307,14394 -244017,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1Cl,0,0.3114946,8412 -244020,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.29257137,9185 -244022,CCc1ccccc1NC(=O)CNC(=O)CCNC(=O)Nc1ccccc1,0,0.16436225,16803 -244024,COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2cccs2)cc1,0,0.10766857,20888 -244041,Cc1c(Cl)cccc1NC(=O)CNC(=O)Cc1c[nH]c2ccccc12,0,0.2689098,10246 -244042,CC(NS(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1)c1ccccc1,0,0.08535753,22123 -244052,O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.1367841,18818 -244061,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.0753971,22540 -244084,COc1cc(CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)ccc1OC(F)F,0,0.26234823,10556 -244094,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccccc1,0,0.35567987,6826 -244095,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(Br)c1,0,0.16615306,16675 -244110,CC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2,0,0.17018658,16378 -244111,NCCc1c[nH]c2ccc(C(N)=O)cc12,0,0.13069956,19300 -244132,CC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.067170046,22838 -244147,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.30341238,8736 -244170,O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1,0,0.51629233,3241 -244171,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.4205894,5086 -244192,O=C(O)C(C(=O)Oc1ccccc1)C(C(=O)O)C(=O)Oc1ccccc1,0,0.23794824,11848 -244193,O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1,0,0.25618967,10886 -244197,CCOc1ccc(C2=Nn3c(CC)nnc3SC2)cc1,0,0.30625296,8629 -244213,CCOc1ccccc1/C=N/NC(=O)C[n+]1ccccc1,0,0.28443107,9527 -244219,Cc1ccc(OC(F)F)c(N2C(=O)C3C4CCC(O4)C3C2=O)c1,0,0.3194519,8093 -244232,Fc1cc(F)c(F)c(SCn2cc(Br)cn2)c1F,0,0.4077947,5377 -244236,O=[N+]([O-])c1ccc(Cc2ccccn2)cc1,0,0.26151925,10599 -244237,Cc1ccnc2c1ccc1c(C)ccnc12,0,0.54693574,2808 -244250,NC(=O)C[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.0716222,22704 -244261,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.24786505,11303 -244268,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cc(Br)ccc1C,0,0.38668355,5912 -244280,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.094833925,21631 -244303,Cc1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c1Cl,0,0.15049703,17798 -244309,Cc1nc(NC(=O)COC(=O)C(C)NC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.15132043,17738 -244333,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.07580677,22524 -244345,O=S(=O)(c1ccc(SCc2ccc(Br)cc2)nc1)N1CCOCC1,0,0.22215804,12816 -244358,COCc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12,0,0.12691712,19576 -244377,CN(C)C(=O)c1ccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.06954718,22764 -244383,CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.044867452,23318 -244396,Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(N4CCOCC4)cc3)CCC2=O)c1,0,0.23554015,11973 -244405,Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O,0,0.07229792,22670 -244419,CC(=O)NCCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.15233168,17669 -244429,O=C(CSc1nnnn1C1CC1)N1CCN(c2ccccc2F)CC1,0,0.086130925,22086 -244432,CC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)nc1C,0,0.2909493,9246 -244434,COc1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.13820374,18706 -244457,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(O)cc1,0,0.23351663,12102 -244469,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1cccc(C(F)(F)F)c1,0,0.22602026,12565 -244472,O=C(COC(=O)CCC1CCCC1)Nc1ccc(F)cc1,0,0.07218487,22675 -244476,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.10915104,20799 -244502,O=C(CN1CCN(C(C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)NC1CC1,0,0.1030519,21174 -244513,CCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2cccs2)cc1,0,0.124155365,19778 -244531,CCCN1CCN(CC(=O)NCC(=O)Nc2cccc(C)c2C)CC1,0,0.13753222,18755 -244547,Cc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.16521639,16750 -244550,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1,0,0.27397484,9998 -244558,Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccccc2)c1C,0,0.1892089,14992 -244633,Cc1cc(C)cc(C(=O)OCC(=O)N2CCCCCC2)c1,0,0.13842595,18687 -244640,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCCC1,0,0.13351426,19088 -244651,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.13530111,18935 -244659,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCn2ccnc2)ccc1Cl,0,0.21415839,13292 -244662,CC(NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1)c1ccccc1,0,0.1925623,14744 -244663,COc1ccc(NC(=O)COc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.20098157,14158 -244668,O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCCCC1,0,0.14590585,18141 -244675,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.2534013,11046 -244680,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1O,0,0.3077674,8567 -244683,COc1ccc(C)cc1NC(=O)CO/N=C(\N)CC(=O)Nc1ccccc1OC,0,0.1367731,18820 -244691,O=C(CN(Cc1ccco1)C(=O)c1ccccc1F)Nc1ccccc1C(F)(F)F,0,0.33835647,7393 -244706,CCCCn1c(N)c(N(CC)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O,0,0.13750973,18757 -244719,Nc1c(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C1CC1,0,0.12375117,19812 -244723,CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.45277774,4384 -244737,CC1CCCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)C1,0,0.08324699,22213 -244747,O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.073225595,22644 -244751,CC(C)CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.046548627,23290 -244759,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1,0,0.17174111,16256 -244773,COc1cc(CC(=O)OCC(=O)NC2CCCCC2C)cc(OC)c1OC,0,0.07421076,22606 -244795,COc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.11145424,20630 -244813,O=C(CN1CCN(c2ccc(F)cc2)CC1)N(C1CCCC1)C1CCS(=O)(=O)C1,0,0.14558089,18153 -244830,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.10822519,20847 -244831,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.046473697,23291 -244839,CC(C)CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16476293,16783 -244857,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.08241923,22242 -244874,CCOc1ccc(S(=O)(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.26154017,10597 -244903,NC(=O)c1ccccc1OCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2,0,0.19662367,14451 -244916,COc1ccccc1CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.15978052,17153 -244934,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(N)=O)CC1,0,0.05833641,23075 -244937,CCN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.10482942,21077 -244947,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.19552247,14533 -244974,COc1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)cc1S(=O)(=O)N1CCOCC1,0,0.10108931,21282 -244975,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)O)cc1,0,0.07766977,22444 -244985,NC(=O)NC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.10615653,20997 -244994,Cc1ccc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.2380479,11844 -244997,Cc1cc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1C,0,0.21901968,13002 -245003,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2)n1,0,0.1823596,15517 -245013,COc1ccc(NC(C)=O)cc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.15151751,17724 -245017,CCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.19969483,14251 -245032,CCN(CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccccc1C(F)(F)F,0,0.26698524,10320 -245055,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1ccccc1,0,0.15902008,17197 -245070,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1,0,0.04944019,23245 -245071,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cnc(Cl)c(Cl)c1,0,0.33610216,7467 -245090,O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1,0,0.2790058,9766 -245105,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.49531755,3580 -245131,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccccc1,0,0.22150709,12864 -245162,N#CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.14361808,18309 -245175,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.11223781,20584 -245196,Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)s2)c(C)c1,0,0.15459576,17516 -245208,COc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCC2)c1,0,0.15347464,17587 -245236,COc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Cl,0,0.1902785,14922 -245239,O=C(c1ccco1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1,0,0.33282846,7593 -245245,CCOc1ccccc1NC(C)C(=O)NC(=O)NC1CCCCC1,0,0.13161844,19225 -245274,COc1cc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.07698465,22472 -245281,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1,0,0.0928605,21736 -245294,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCC3)c1)C2=O,0,0.07716679,22465 -245296,Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.1363297,18858 -245304,CCn1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.10002573,21364 -245313,O=C(OCC(=O)N1CCCCCC1)c1ccccc1Br,0,0.1348572,18984 -245321,Cc1cccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c1C,0,0.12896441,19442 -245341,O=C(COc1ccc(F)cc1Cl)NC1CCCCCC1,0,0.19450861,14609 -245349,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.08105439,22297 -245353,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O,0,0.1927555,14730 -245355,CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.20518272,13902 -245374,CCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.06991968,22749 -245377,N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.08032314,22323 -245378,O=C1COc2ccc(C(=O)COC(=O)Cc3c(F)cccc3Cl)cc2N1,0,0.14783707,18002 -245414,COc1cccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.1289252,19448 -245416,Cc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.22061913,12910 -245419,Cc1ccc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1,0,0.19477923,14587 -245420,CN1CCN(c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)cc2)CC1,0,0.21843041,13034 -245447,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cn1,0,0.2614383,10601 -245453,Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.14748996,18032 -245466,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2ccccc2n1,0,0.20865393,13682 -245518,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(F)c(F)c1,0,0.101942286,21244 -245526,O=S(=O)(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21698695,13121 -245532,COc1ccc(COCC(O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1OC,0,0.08646565,22070 -245543,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.09286468,21735 -245552,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C)cc1,0,0.272855,10062 -245563,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCCC2)cc1,0,0.14043562,18529 -245565,O=C(OCC(=O)c1ccc[nH]1)c1cncc(Br)c1,0,0.19344842,14684 -245574,Cc1ccc(C(=O)NNC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1,0,0.21916285,12995 -245576,CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccccc2Cl)c1C,0,0.339766,7343 -245577,Cc1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccccc2)o1,0,0.33476916,7525 -245578,O=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08047212,22317 -245579,O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCCN1CCOCC1,0,0.3002425,8862 -245586,O=C(Cn1ccccc1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1945268,14608 -245619,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2ccccc2F)cc1,0,0.11746363,20254 -245620,Cc1cccc(C)c1NC(=O)COC(=O)C1CC1,0,0.045581475,23304 -245621,COc1cccc(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.045842398,23302 -245628,CC(NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1,0,0.22941276,12375 -245635,Cc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.20392805,13975 -245643,O=C(NCCN1CCOCC1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,0,0.11407438,20483 -245656,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)c(C)c1,0,0.49800652,3541 -245658,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1,0,0.213916,13309 -245661,Nc1c(C(=O)CSc2nnc(-c3ccccc3F)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.16922183,16444 -245667,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(OC)c1,0,0.20121337,14152 -245680,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.5764956,2413 -245685,CCOc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.23964587,11755 -245691,NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.053963978,23157 -245700,CC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1,0,0.10624174,20987 -245702,Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(Cl)c1,0,0.21481042,13248 -245717,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.18633147,15216 -245724,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.19131835,14842 -245726,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccs1,0,0.30460393,8693 -245727,O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1cc(Cl)ccc1F,0,0.16718699,16594 -245728,CCCn1c(N)c(C(=O)CSc2ncnc3sccc23)c(=O)n(C)c1=O,0,0.26210898,10566 -245731,COc1ccc(NC(=O)CCCN2C(=O)CN(C)C2=O)cc1Cl,0,0.12265039,19897 -245733,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.3104965,8453 -245755,CC1Cc2ccccc2N1C(=O)COC(=O)c1cccc(Br)c1,0,0.33039334,7684 -245764,O=C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.26412836,10456 -245775,CCOc1ccc(C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,0,0.26247323,10550 -245783,CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.030108321,23417 -245785,COC(=O)c1ccc(COC(=O)CNC(=O)c2cccc(OC)c2)o1,0,0.13603222,18879 -245793,COc1cc(C)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.2222702,12804 -245816,Cc1cccc(NC(=O)CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1C,0,0.515724,3250 -245817,N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.1446833,18236 -245825,Cc1ccc(CNC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.10013,21357 -245867,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1F,0,0.07476341,22572 -245876,COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.21725672,13105 -245882,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)CC2)cc1,0,0.36885566,6428 -245885,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1174258,20259 -245898,Cc1nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1,0,0.30889255,8518 -245899,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sccc2C#N)n1,0,0.17592724,15953 -245902,O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.054522697,23141 -245921,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.17496875,16023 -245922,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Br)ccc1Cl,0,0.21708281,13114 -245967,COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1,0,0.14661413,18093 -245968,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.11898666,20160 -245973,COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc1,0,0.7217872,927 -246010,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccccc1,0,0.0990652,21416 -246020,COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.10499447,21066 -246032,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)OCO2,0,0.11101324,20663 -246045,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)cc1OC,0,0.074050546,22616 -246046,CC(Oc1cccc([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1,0,0.15801704,17264 -246060,CC1CCCCC1NC(=O)NC(=O)COC(=O)c1cncc(Br)c1,0,0.1596693,17160 -246064,CC(=O)c1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.11944681,20127 -246072,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1NC(C)=O,0,0.20153715,14133 -246077,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(Cl)cc1,0,0.35641554,6796 -246083,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14281146,18363 -246092,COc1cc(S(=O)(=O)NCC2(N3CCCCC3)CCCCC2)ccc1NC(C)=O,0,0.15341887,17595 -246094,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.12854089,19465 -246116,CC(C)C(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.16673705,16623 -246124,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)C12CCCCC2,0,0.10369793,21140 -246141,CC(c1ccc(F)cc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O,0,0.23776762,11862 -246148,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)N2CCCC2)cc1,0,0.0596848,23042 -246151,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.27771503,9821 -246163,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.3905339,5822 -246175,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1,0,0.0837903,22183 -246179,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.2822816,9613 -246184,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC(C)c1ccc(S(N)(=O)=O)cc1,0,0.352798,6910 -246202,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCCCC2)cc1,0,0.27176788,10118 -246216,CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C1=O,0,0.22860394,12426 -246217,CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.1327667,19144 -246232,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,0,0.22906573,12395 -246234,CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1CCCCC1,0,0.0757124,22529 -246235,CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.150234,17824 -246294,Cc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)c1C,0,0.24631609,11401 -246299,O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.08025935,22328 -246339,NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.101358935,21260 -246346,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1,1,0.45491436,4340 -246349,COc1ccc(C)cc1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.10411228,21114 -246350,Cc1ccc(CNC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.33705133,7433 -246353,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.59465265,2212 -246362,CCOc1ccccc1NC(=O)COC(=O)c1c(CC)noc1C,0,0.12602906,19629 -246369,COc1ccc(NC(=O)CN(C)C(=O)CSC(c2ccccc2)c2ccccc2)cc1,0,0.19912699,14302 -246371,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CSCc2c(C)noc2C)c1,0,0.1821381,15527 -246401,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)CC1,0,0.079497665,22365 -246403,COc1ccccc1CNC(=O)C1CSC2(C)CCC(=O)N12,0,0.086994454,22049 -246408,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1cccnc1,0,0.272038,10103 -246424,O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.08184474,22260 -246429,CCOc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.19767284,14382 -246433,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.31649706,8216 -246436,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCOCC1,0,0.082867965,22225 -246460,CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.5026266,3468 -246468,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(C)o1,0,0.4525443,4390 -246480,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1C,0,0.08183068,22261 -246483,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1,0,0.0743692,22596 -246510,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.07868897,22399 -246527,COc1cc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc(OC)c1,0,0.17083989,16333 -246543,CC1CCCCC1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.10798703,20866 -246554,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)noc2C)c1,0,0.11162217,20618 -246555,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC,0,0.09084645,21840 -246557,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.064088725,22942 -246573,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.20942573,13616 -246593,CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CCS(=O)(=O)C1,0,0.08021414,22330 -246595,O=C(COC(=O)c1ccc(F)cc1F)NCCC1=CCCCC1,0,0.13106361,19270 -246596,CC(NC(=O)CN(C)CC(=O)Nc1cccc(F)c1)c1ccccc1,0,0.15563431,17438 -246598,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1OCC#N,0,0.2950469,9082 -246600,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)c1C,0,0.2510305,11161 -246651,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.18433236,15358 -246652,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CSC2(C)CCC(=O)N12,0,0.06725319,22835 -246663,CCOc1cc2c(cc1OCC)CN(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)CC2,0,0.22537337,12607 -246691,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1(C)CCS(=O)(=O)C1,0,0.1228286,19883 -246700,CC(C)Nc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1,0,0.08012958,22334 -246705,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.12742968,19537 -246708,CCN(C(=O)COC(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.067365475,22831 -246720,Cc1cccnc1NC(=O)c1ccco1,0,0.18737046,15123 -246735,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C,0,0.16501851,16766 -246749,CC1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.039044064,23369 -246754,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.5116763,3320 -246756,O=C(c1cc2ccccc2o1)N1CCN(CCOc2ccccc2)CC1,0,0.3695969,6403 -246767,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.04538111,23307 -246779,CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.32621682,7832 -246787,CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09772947,21484 -246794,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCCc1ccccc1,0,0.089446954,21925 -246817,O=C(c1cc(S(=O)(=O)NCc2ccco2)ccc1Br)N1CCOCC1,0,0.089927934,21893 -246833,O=C(OCc1csc(-c2ccccc2)n1)C1=NN(c2ccccc2)C(=O)CC1,0,0.31548017,8247 -246839,COC(=O)Cc1csc(NC(=O)c2ccc3ncsc3c2)n1,0,0.25173053,11130 -246841,O=C1CN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c2ccccc2N1,0,0.26554602,10391 -246843,CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1CCS(=O)(=O)C1,0,0.13022336,19336 -246845,CN(CC(=O)Nc1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.0916987,21795 -246855,CCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.065001816,22909 -246872,COc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2Cc2ccccc2)c1,0,0.24602035,11417 -246874,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccc(OC)c3)cc2OC)cc1,0,0.41167107,5276 -246876,O=C(NNC(=O)C1CCC1)c1cccc(Cl)c1,0,0.062095985,22988 -246882,O=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.6303154,1794 -246887,CCSc1nnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,0,0.099960476,21368 -246904,O=C(CN1CCN(C(=O)C2CCC2)CC1)Nc1ccc(F)cc1,0,0.112004206,20597 -246907,CCNc1nnc(SCC(=O)NC2CCCCCC2)s1,0,0.13355888,19081 -246920,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1048805,21072 -246926,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CC(C)c2ccccc2)cs1,0,0.15193366,17695 -246953,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(C#N)cc1,0,0.09406366,21677 -246965,COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccco1,0,0.28258368,9604 -246967,O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.15258461,17645 -246969,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.38750717,5898 -246970,O=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCC1,0,0.13107386,19269 -246972,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)o1,0,0.26726615,10307 -246979,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.1332894,19102 -246984,C=CCn1c(COc2ccc(F)cc2)nnc1SC(C)C(=O)NCC1CCCO1,0,0.05728528,23095 -246992,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.09207032,21775 -246997,COC(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)cc([N+](=O)[O-])c1,0,0.122845285,19881 -247024,Cc1ccccc1OCC(=O)OCC(=O)NC1CC1,0,0.0623138,22984 -247065,Cc1nnc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)s1,0,0.045261446,23309 -247076,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1,0,0.06832536,22807 -247078,CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.095464304,21596 -247095,Cc1cc(C(=O)OC(C)C(=O)NC2CCCCC2)c(C)o1,0,0.13355768,19082 -247102,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2cccs2)cc1,0,0.17662752,15901 -247110,CC(OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.21206434,13436 -247115,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)cc1,0,0.12024994,20067 -247136,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.51936996,3182 -247139,Cc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1,0,0.21973112,12963 -247175,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c2ccccc2n1,0,0.12031191,20061 -247181,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(F)cc3)c2)CC1,0,0.038303316,23375 -247199,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.19606674,14489 -247202,Cc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,0,0.21366636,13328 -247227,COc1ccc(C(C)=O)cc1CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.20277318,14052 -247234,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Br)cc1)CS2,0,0.10231071,21217 -247254,CCOc1ccc(N2CC(C(=O)NCCCc3ccccc3)CC2=O)cc1,0,0.14046492,18524 -247259,CN(C(=O)Cn1cnc2sccc2c1=O)C1CCCCC1,0,0.132543,19153 -247299,COc1cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc(OC)c1OC,0,0.09312415,21724 -247302,COc1cccc(NC(=O)CN(C)C(=O)CC2Sc3ccccc3NC2=O)c1,0,0.17840917,15786 -247306,CCCCn1nc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c2ccccc2c1=O,0,0.06925635,22775 -247312,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.61846006,1935 -247320,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.11198745,20598 -247337,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.046582215,23287 -247366,COc1cccc(CNC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.21049175,13550 -247376,CC(C)CN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.073408596,22639 -247392,COc1cc(C(=O)OCc2ccccc2C#N)ccc1OCC(=O)N1CCOCC1,0,0.15802886,17263 -247423,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCn2cccc2C1C,0,0.22719508,12495 -247424,COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.14694148,18073 -247428,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)CC1,0,0.18208694,15530 -247448,NC(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.13892493,18653 -247470,COc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)cc(OC)c1OC,0,0.08802647,21993 -247479,O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.35008326,6997 -247517,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.14543664,18170 -247524,Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.17132364,16299 -247539,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0925049,21755 -247542,CCOC(=O)c1sc(NC(=O)c2c(CC)noc2C)nc1C,0,0.24499357,11469 -247544,CCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.044945415,23316 -247551,Cc1c(C(=O)OCC(=O)NCc2ccco2)oc2ccccc12,0,0.24022095,11731 -247560,Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccccc1,0,0.28609276,9449 -247563,O=C(Nc1ccccc1N1CCCCC1)C1CC(=O)N(c2ccccc2F)C1,0,0.36550537,6535 -247571,CCCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11264667,20563 -247585,CN1CCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1,0,0.16982071,16407 -247590,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)C(C)Oc1ccccc1F,0,0.122318335,19925 -247598,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09768583,21485 -247601,CC1CCC(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)CC1,0,0.08992018,21896 -247621,Cc1cccnc1NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.2616804,10593 -247630,COc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2)c1,0,0.18811542,15066 -247658,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(F)c1,0,0.10815087,20853 -247688,CCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.31015825,8470 -247716,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.15425546,17535 -247734,Cc1ccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09807907,21469 -247749,COc1ccc(CNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.13750912,18758 -247755,Cc1cc(=O)oc2cc(OCC(=O)N3CC(=O)Nc4ccccc43)c(Cl)cc12,0,0.4760823,3951 -247756,CCCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.15210406,17681 -247779,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1,0,0.351255,6958 -247791,CCOC(=O)C1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1,0,0.042666342,23344 -247807,CCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06947132,22767 -247843,CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)NC(=O)NC1C,0,0.14898099,17926 -247847,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)C1COc2ccccc2O1,0,0.16715586,16599 -247857,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCCCC1,0,0.10488083,21071 -247859,CNC(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.21387926,13314 -247865,CCCN(CC(=O)Nc1ccccc1OC)C(=O)C1=COCCO1,0,0.11123093,20645 -247870,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1,0,0.27479306,9964 -247874,COc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.11913722,20150 -247880,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1,0,0.12591209,19640 -247897,CSCCC(NC(=O)c1ccco1)C(=O)NCC1CCCO1,0,0.081541754,22273 -247943,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.17313716,16156 -247947,Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.40303615,5501 -247961,COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC1CC1,1,0.37774366,6181 -247966,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC1,0,0.17642075,15921 -247988,O=S(=O)(c1ccc(NCCOCCO)nc1)N1CCCCC1,0,0.21068394,13529 -247993,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccccc1C#N,0,0.12326736,19843 -248021,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)CC1,0,0.12962969,19393 -248024,Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1,0,0.17026272,16370 -248032,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.13675396,18823 -248041,O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.21481481,13247 -248046,Cc1nn(CC(=O)OCC(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-],0,0.18393794,15397 -248053,Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1,0,0.17471357,16032 -248057,CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)c1ccc(F)cc1,0,0.7233848,913 -248060,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.04823676,23264 -248061,COc1ccc(CNC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.1022991,21219 -248062,COc1ccccc1NC(=O)CON=C(N)CC(=O)NC1CCCCC1,0,0.09879247,21428 -248074,CC(C)(C)c1ccc(NC(=O)CON=C(N)c2ccccc2)cc1,0,0.36030787,6678 -248076,COc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1OC,0,0.03524667,23390 -248086,COc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1S(=O)(=O)N1CCOCC1,0,0.04190598,23350 -248105,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.12616363,19622 -248129,CCOC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1,0,0.06013411,23035 -248132,O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]c1,0,0.26771474,10288 -248145,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c1C,0,0.48889014,3701 -248148,CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1ccccc1C,0,0.16373523,16849 -248176,CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12919539,19430 -248178,O=C(NC1CC1)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.2938452,9139 -248180,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.16572115,16704 -248183,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccs1)N(C)C,0,0.089388534,21928 -248193,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1,0,0.15343854,17592 -248198,COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.3099603,8476 -248215,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.045217074,23311 -248222,CC1CCCCC12NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O,0,0.083110295,22217 -248226,CC1(C)Cc2cccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1,0,0.11588395,20364 -248246,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.34040424,7322 -248262,CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)C(C)C,0,0.10945791,20775 -248288,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.4980184,3540 -248291,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccco1)N1CCCC1,0,0.07015167,22736 -248301,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.06468152,22921 -248323,O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCC(c1ccco1)N1CCCC1,0,0.5216876,3143 -248327,COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)c1,0,0.42369103,5016 -248328,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.049013894,23250 -248352,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(F)cc1,0,0.356612,6787 -248363,O=C(OCC(=O)c1ccc[nH]1)C1=COCCO1,0,0.10914518,20800 -248392,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)NC(=O)NC1C,0,0.37522662,6235 -248405,O=C(CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(F)c(F)c1,0,0.2037905,13980 -248407,Cc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1,0,0.105813,21015 -248410,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.24557592,11437 -248413,O=C(CNS(=O)(=O)c1ccccc1F)NNC(=O)c1ccc(Br)cc1,0,0.07782017,22437 -248450,N#Cc1ccccc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.31423986,8292 -248463,Cc1cnc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)s1,0,0.23135808,12237 -248464,Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1C,0,0.20545202,13885 -248467,CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1S(=O)(=O)N1CCCC1,0,0.13421875,19029 -248498,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.23275654,12151 -248504,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.13772675,18734 -248505,Cc1ccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1,0,0.53886473,2921 -248532,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.6251348,1850 -248543,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.30819464,8549 -248546,CCCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC,0,0.16522944,16747 -248549,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.14191231,18423 -248557,COCCNC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1,0,0.19913426,14301 -248587,CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.55460733,2702 -248594,CCC(C)Sc1cccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)c1,1,0.9057933,80 -248599,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.22702892,12505 -248606,C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.53862363,2925 -248608,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.23319095,12118 -248633,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1,0,0.68391895,1243 -248635,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.18273486,15485 -248651,C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5164444,3237 -248653,CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.104534015,21094 -248662,CCN1C(=NCCOC)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.27939725,9745 -248663,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1ccccc1,0,0.8565431,220 -248664,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2ccccn2)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.54459506,2845 -248669,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.15861037,17227 -248671,Cc1ccc(C(=O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1,0,0.5088892,3370 -248675,O=C(Nc1ccc(C(=O)N2CCCC(CO)C2)cc1)c1ccc(Br)o1,0,0.1868723,15169 -248681,CN(C)C(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.55920297,2636 -248683,Cn1c(-c2ccc(F)cc2)cc2onc(-c3c(F)cccc3Cl)c2c1=O,1,0.59876966,2164 -248689,CC(C)C[C@H]1CN=C(N(C)C)N1CC(C)C,0,0.18518864,15306 -248692,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.32505226,7871 -248697,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12,1,0.8673552,174 -248699,C[C@@]12C(=O)Nc3ccc(Cl)cc3C(=O)N1[C@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8850698,129 -248718,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1,0,0.52564764,3089 -248729,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1,0,0.1816231,15576 -248730,CC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1,0,0.23524433,11993 -248732,O=C(c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.3215263,8003 -248742,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)cc1OCC,0,0.09762263,21488 -248746,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.4347966,4772 -248754,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c(OC)c1OC,0,0.24500592,11468 -248760,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.13036965,19328 -248767,COc1ccccc1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1,0,0.15217517,17677 -248774,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1,0,0.24369189,11548 -248782,CC1Sc2ccc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cc2NC1=O,0,0.31841445,8128 -248823,CCOc1ccc(NC(=O)CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)cc1OCC,0,0.13903642,18644 -248826,O=C(CSc1nncs1)NNC(=O)c1ccco1,0,0.10954129,20767 -248829,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccncc1,0,0.08821931,21982 -248832,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.30591214,8642 -248833,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.09497429,21622 -248843,COCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.04836918,23262 -248858,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.134953,18972 -248872,CC(C)Cn1c(N)c(C(=O)COC(=O)c2nccnc2N)c(=O)n(C)c1=O,0,0.16606724,16681 -248890,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.10122962,21270 -248907,CC(C)C[C@@H](C)C(=O)N(Cc1ccccc1)c1ccccc1,0,0.3202815,8053 -248926,CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.37813067,6165 -248936,Cc1[nH][nH]c(=O)c1C,0,0.18340817,15435 -248952,Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.50447834,3433 -248962,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccco3)C2)cc1,0,0.47929364,3894 -248969,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC(=O)N4,0,0.41548663,5196 -248982,COc1ccc([C@H](OC)[C@@]2(Cc3ccc(O)cc3)N=C(N)N(C)C2=O)cc1,0,0.3969109,5664 -249011,CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.4102674,5311 -249019,Cc1cc(Nc2cccc(C)c2C)n2ncnc2n1,0,0.34014642,7330 -249022,COC(=O)c1oc2ccc(Br)cc2c1NC(C)=O,0,0.32200006,7985 -249035,CN1C(=O)CSc2ccc(C(=O)O)cc21,0,0.12142225,19986 -249047,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.15919495,17191 -249048,Cc1cc(C)n2nc(S(=O)(=O)N(C)c3ccccc3)nc2n1,0,0.16770652,16555 -249061,O=C(NC1CCCCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.14257433,18379 -249081,Cc1ccc2c(c1)NC(=O)C(CC(=O)NC1CCCCC1C)O2,0,0.1627076,16939 -249082,COCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.09842966,21448 -249091,O=C(O)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.16326441,16892 -249126,C=CCSc1nnc(-c2cccnc2)o1,0,0.11995184,20087 -249136,COc1cccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)c1,0,0.3589846,6714 -249171,O=C(Nc1ccc(F)cc1F)N1CCN(C/C=C/c2ccccc2)CC1,0,0.3392942,7361 -249175,CN1CCC(NC(=O)c2cccs2)CC1,0,0.19741552,14399 -249219,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1Cl,0,0.17679864,15889 -249227,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3Cl)cc2)CC1,0,0.49289745,3626 -249240,CC(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.15774137,17288 -249250,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccc(F)c3)CC2)cc1,0,0.19490074,14582 -249261,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,0,0.14178915,18434 -249279,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SC)cc1,0,0.23358557,12099 -249338,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1,0,0.49181095,3651 -249342,Cc1sc2ncnc(NCCCO)c2c1C,0,0.39997286,5592 -249350,O=C(O)CCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.1037641,21136 -249369,CCOc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1OC,0,0.38700035,5904 -249372,CCCc1cc(C(=O)Nc2ccc(C)cc2)no1,0,0.28385356,9551 -249433,Cc1ccc2c(c1)-c1c(cnn1CC(=O)N(CCC#N)c1ccccc1)CO2,0,0.34122905,7296 -249443,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.2899976,9281 -249447,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c1,0,0.32028413,8052 -249485,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.18804358,15071 -249496,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1,0,0.23551227,11977 -249502,COCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.106212154,20993 -249510,COc1ccc(C2CC(c3c(Cl)cccc3Cl)n3nc(N)nc3N2)cc1,0,0.18664458,15184 -249515,Cc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1,0,0.32577628,7851 -249520,CCOc1ccccc1NC(=O)c1cccc2c1C(=O)N(CCOC)C2,0,0.21911433,12996 -249522,CCOc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC,0,0.23394759,12070 -249551,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CS(=O)C3)cc1OCC,0,0.47093326,4050 -249561,CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.638578,1700 -249579,CCOc1ccc(Cn2nnc(C(=O)Nc3cc(OC)cc(OC)c3)c2N)cc1,0,0.5556665,2688 -249584,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(Cl)s3)o2)C1,0,0.10817471,20850 -249597,COc1ccc(Nc2cc(C)nc3ncnn23)c(OC)c1,0,0.3730055,6294 -249611,COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(OC)cc1Cl,0,0.33202785,7621 -249619,CCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1Cl,0,0.5188138,3192 -249644,Cc1cccc(CN2CCN(CC(=O)NCc3ccc(F)cc3)C2=O)c1,0,0.16263354,16943 -249653,Cc1c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.08765557,22010 -249664,CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.38037997,6097 -249674,COc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC,0,0.23210533,12196 -249707,COc1ccc(-c2nc3n(n2)C(c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc1,0,0.24958982,11230 -249726,CC(c1ccccc1)N1CC(C(=O)N2CCN(c3ccccc3)CC2)CC1=O,0,0.17338918,16136 -249728,Cc1ccc(Cn2c3ccccc3c3cn[nH]c(=O)c32)cc1,0,0.5869205,2295 -249758,COCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.113966905,20490 -249773,COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.132644,19150 -249781,COc1ccc(-c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2)cc1,0,0.13084117,19286 -249784,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1,0,0.12984742,19372 -249785,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c(OC)c1,0,0.15730152,17318 -249787,COc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)c(OC)c1,0,0.20366393,13989 -249800,Fc1ccc(OCc2nc(-c3ccc(Br)o3)no2)c(F)c1,0,0.23370445,12089 -249878,O=C(NCCCc1ccccc1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.19376482,14660 -249886,CC(CCc1ccco1)NC(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.20066962,14182 -249887,Cc1cc(Nc2ccccc2Br)n2nc(C)nc2n1,0,0.2164843,13148 -249901,CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2,0,0.37351343,6278 -249914,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.6222403,1891 -249919,COc1cccc(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1,0,0.3285456,7738 -249941,Nc1nc2n(n1)C(c1ccco1)CC(c1ccccc1)N2,0,0.07255428,22662 -249951,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)ccc2C)c1C,0,0.56555235,2543 -249974,CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1,0,0.13043311,19322 -249977,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)CC1,0,0.44810456,4481 -250001,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1C)O2,0,0.10191559,21246 -250009,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C,0,0.30948013,8500 -250024,COc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1,0,0.26781824,10283 -250040,CCc1ccccc1NC(=O)c1cc2sccc2n1C,0,0.28828746,9354 -250102,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.16163005,17022 -250115,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1,0,0.7094539,1022 -250116,COC(=O)CSc1nc(C)cc(Oc2ccccc2)n1,0,0.24518102,11459 -250121,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.27091795,10162 -250124,COc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1,0,0.3417406,7280 -250132,CCOc1nc(-c2ccncc2)nc2ccccc12,0,0.51062775,3339 -250146,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.23692355,11900 -250148,COc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.0894065,21927 -250215,Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,0,0.66585714,1406 -250239,CN(C)C(=O)CSc1nnc2sc3ccccc3n12,0,0.11142373,20633 -250254,Cc1nnc(SCc2cc(=O)n3[nH]cnc3n2)s1,0,0.09966141,21387 -250270,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.24765126,11318 -250290,CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.15870988,17218 -250295,O=C(CC1Oc2ccccc2NC1=O)NCc1ccccc1,0,0.18893571,15009 -250299,Cc1cc(C)n2nc(S(=O)(=O)N(CC(C)C)CC(C)C)nc2n1,0,0.08489122,22148 -250301,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O,0,0.38656524,5918 -250325,Cc1ccc(OCCNC(=O)c2ccccc2N)cc1,0,0.3679498,6459 -250377,CCCCN(C)Cc1c(C)[nH]c2ccc(OCC)cc2c1=O,0,0.48824412,3714 -250418,CCOC(=O)Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)n1,0,0.110044144,20726 -250439,CC(C)CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.2882079,9357 -250443,CCOCCCNC(=O)CN1C(=O)CSc2ccccc21,0,0.0803016,22326 -250473,CCC(=O)N1CCN=C1SCc1ccccc1Cl,0,0.21367365,13327 -250475,Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1C,0,0.62607026,1839 -250483,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(C)c2)c1C,0,0.73407644,833 -250489,Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,0,0.694732,1154 -250490,O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1,0,0.19348356,14681 -250499,CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21160239,13475 -250501,CCCS(=O)(=O)N1CCn2c(nc3ccccc32)C1,0,0.24221453,11634 -250502,CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.20986311,13592 -250512,CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn23)c1,0,0.36329657,6592 -250527,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.4563158,4310 -250551,Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.25482884,10951 -250563,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCc1ccccc1,0,0.10813399,20854 -250566,COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1,0,0.5609024,2614 -250567,O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,0,0.5226008,3125 -250583,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)cc1OC,0,0.5401271,2903 -250590,CC1Cn2c(COc3ccccc3)nnc2S1,0,0.2251868,12620 -250597,COc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.3109885,8432 -250618,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1F,0,0.19525331,14553 -250626,Cc1cc(C)n2c(SCC#N)nnc2n1,0,0.18174034,15566 -250639,CCc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.28534877,9483 -250679,Cc1cc(Nc2ccc(C(C)C)cc2)n2ncnc2n1,0,0.4532893,4372 -250706,COC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.16864738,16488 -250736,COc1ccc(-c2noc(CN3CCC(Cc4ccccc4)CC3)n2)cc1,0,0.17601074,15946 -250745,COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1,0,0.5784263,2393 -250756,CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.22411938,12705 -250763,CCn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.27551526,9915 -250776,CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1,0,0.3446268,7172 -250777,COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.21800293,13061 -250778,COc1ccc(C2=NOC(C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1,0,0.48908946,3695 -250807,Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1,0,0.2668265,10323 -250850,COc1cccc(C2CC(c3ccccc3OC)n3ncnc3N2)c1,0,0.2427459,11603 -250873,CCOC(=O)CCc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O,0,0.18041818,15661 -250874,NC(=O)CSc1nnnn1CC(CC(=O)O)c1ccccc1,0,0.087756194,22004 -250895,COc1ccc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0,0.19892931,14312 -250897,Cn1cc(Cl)c(C(=O)NC2CCCC2)n1,0,0.16755828,16569 -250912,Cc1ccccc1-c1nc(CN2CCC(C(=O)O)CC2)c(C)o1,0,0.124623336,19740 -250918,CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC,0,0.41690516,5158 -250931,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1,0,0.29389048,9135 -250984,CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,0,0.08368612,22189 -250994,CCCCCn1c(=O)[nH]c2c(c1=O)CCC2,0,0.10331251,21162 -250998,COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12,0,0.58337265,2326 -251000,CCCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.16359621,16861 -251056,CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,0,0.2269537,12510 -251067,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1,0,0.111152254,20656 -251089,CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.2255045,12600 -251101,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2F)nc1,0,0.60374445,2103 -251107,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(F)cc1,0,0.209691,13599 -251144,COc1cc2c(cc1OC)C1=C(C#N)CCC(=O)N1CC2,0,0.4284197,4920 -251152,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.17346337,16131 -251163,COc1cccc(C2CC(c3ccccc3Cl)Nc3nc(N)nn32)c1,0,0.12209229,19941 -251183,COc1ccc(OCC(O)CN2CCCCC2)cc1,0,0.2776289,9824 -251198,OC(CN1C2=NCCCN2c2ccccc21)c1ccc(Cl)cc1,0,0.5682336,2509 -251228,O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1,0,0.38882735,5868 -251230,COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c1,0,0.24794799,11299 -251235,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(F)cc1,0,0.14312115,18342 -251242,CCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.06216635,22987 -251297,CC1=C(C(=O)OC(C)C)C(c2c[nH]c3ccccc23)n2ncnc2N1,0,0.4101093,5317 -251337,CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.3469395,7105 -251338,CCn1c(=O)cc(OCC(=O)NCCC(C)C)c2ccccc21,0,0.1287948,19453 -251366,CC1CC(C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.12495841,19723 -251392,CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,0,0.5395267,2912 -251412,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,0,0.37343404,6279 -251419,CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1,0,0.1097075,20748 -251425,CC1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)CC1,0,0.062091056,22989 -251428,COc1cccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)c1,0,0.11718752,20273 -251450,COc1ccc(OC)c(NC2c3ccccc3C(=O)N2c2cccnc2)c1,0,0.47127286,4042 -251502,Cc1cc(NC(=O)COc2cccc(C)c2C)no1,0,0.15570715,17426 -251503,CCC1CCCCN1C(=O)c1cc2cc(Br)ccc2oc1=O,0,0.34298772,7240 -251509,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2c3ccccc3CC2C)CC1,0,0.20125745,14151 -251510,CCOc1ccc(C2NC(=O)c3n[nH]c(C)c32)cc1,0,0.40105563,5567 -251517,Cc1cccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)c1,0,0.10348004,21150 -251539,CCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.15997887,17138 -251553,COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1,0,0.33051825,7681 -251562,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.14331524,18331 -251563,CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.20708972,13786 -251564,NCCCC(=O)N1c2ccccc2Sc2ccccc21,0,0.36013874,6683 -251574,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.44644177,4525 -251593,CCCn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.38260603,6026 -251608,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCC1CCCO1,0,0.08838166,21976 -251661,CCN(c1ccccc1)c1cc(C)nc2nc(C)nn12,0,0.18642862,15203 -251675,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)C)o2)cc1,0,0.1890003,15004 -251683,CC1CC(C)CN(CCCNC(=O)CC2Oc3ccccc3NC2=O)C1,0,0.105092734,21063 -251690,N#CCCn1cc(C(CC(=O)c2ccccc2)C(=O)O)c2ccccc21,0,0.32513827,7867 -251700,CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.33100945,7656 -251709,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.20181787,14114 -251711,COc1ccccc1NC(=O)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.15567994,17431 -251740,Cc1ccc2c(c1)NCC(C(=O)NCc1ccccc1)O2,0,0.29402176,9132 -251748,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1,0,0.08842349,21973 -251773,COc1ccccc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21,0,0.391854,5780 -251775,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.2686409,10258 -251794,CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N,0,0.053461332,23166 -251807,CC(C)Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)s1,0,0.29020435,9273 -251810,O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.1914016,14835 -251822,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ncccn4)CC3)o2)cc1,0,0.35095978,6969 -251867,COc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1,0,0.51235414,3308 -251899,Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1Cl,0,0.36786604,6461 -251908,COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.116216056,20335 -251909,COc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.6677656,1382 -251919,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.112335436,20578 -251923,Cc1c(C(=O)OC2CCCC2C)[nH]c2c1C(=O)CCC2,0,0.30271745,8770 -251924,COc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,0,0.22901708,12398 -251926,CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.17453714,16048 -251935,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.19033718,14917 -251937,Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1,0,0.22060682,12911 -251946,CCOc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1,0,0.37849447,6153 -251951,CCOC(=O)N1CCN(c2c(NCc3ccccc3OC)c(=O)c2=O)CC1,0,0.2972865,8984 -251954,CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.2180689,13057 -251962,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)c(F)c1,0,0.28258562,9603 -251964,COc1cc(OC)cc(C(=O)N2CCN=C2SCc2cccnc2)c1,0,0.24905238,11246 -252010,Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)c(=O)n(-c2ccccc2)n1C,0,0.12952103,19404 -252014,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1,0,0.2787377,9776 -252058,Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1,0,0.23217888,12192 -252074,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccccn1)c1ccc(C(C)C)cc1,0,0.32198328,7987 -252075,CC1Cn2c(nnc2-c2ccc(F)cc2)S1,0,0.2203982,12925 -252086,Cc1ccc(CC2CC(=O)N(c3cc(C)on3)C2=O)cc1,0,0.21635094,13163 -252101,CCC(C)NC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.10654026,20973 -252128,O=C(Nc1ccc(Br)cc1F)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.18773611,15086 -252151,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.20280851,14050 -252154,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.1384425,18683 -252166,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.18742731,15118 -252194,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,0,0.111038774,20662 -252200,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.15687434,17346 -252209,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.07168562,22701 -252227,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc(O)c2)N1CCCN1CCOCC1,0,0.18260533,15498 -252236,COc1cccc(NC(=O)n2nc(N)cc2-c2ccc(Cl)cc2)c1,0,0.48234975,3826 -252268,CC(=O)N1CCc2cc(C(=O)CN3CCCCC3)ccc21,0,0.29725114,8986 -252277,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.4518917,4399 -252279,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.17567039,15974 -252285,COc1cc(CO)cc(Br)c1OCC(=O)O,0,0.2267636,12522 -252303,CN(C)CCCN1C(=O)CSC1c1ccccc1,0,0.14432938,18258 -252339,COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1OC,0,0.2755175,9914 -252342,COc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1,0,0.51538014,3259 -252348,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2633145,10507 -252355,Cc1cc(NS(=O)(=O)c2ccccc2)no1,0,0.1863852,15208 -252391,Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1,0,0.13484715,18986 -252394,CCOc1cc(-c2cc(N)n[nH]2)cc(OCC)c1OCC,0,0.39517617,5700 -252410,CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21,0,0.2053701,13890 -252412,Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.12400375,19791 -252433,CCCCN(CC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.117333874,20267 -252440,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCCC1,0,0.08061325,22313 -252451,O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(c2ccccc2F)CC1,0,0.14497374,18204 -252470,Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1,0,0.4751435,3971 -252494,COc1cc(OC)cc(-c2cc(NC(C)=O)n[nH]2)c1,0,0.27892703,9770 -252501,Cc1cc(C)cc(NC(=O)c2nnn(Cc3cc(C)ccc3C)c2N)c1,0,0.62380433,1867 -252513,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.16512732,16754 -252530,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.18945183,14974 -252533,CCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N,0,0.26565215,10383 -252561,C=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.2274676,12484 -252593,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c(C)o1,0,0.21087277,13520 -252600,CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.11304234,20538 -252617,COc1cccc(Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)c1,0,0.4100961,5319 -252619,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccn3)no2)cc1,0,0.17330045,16145 -252638,Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.45898965,4262 -252701,CCCCNC(=O)CS(=O)Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.09405992,21679 -252720,CC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.18639202,15207 -252771,COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.19736749,14401 -252772,CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.10797759,20868 -252801,COc1cc(C2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.30285525,8762 -252821,CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.2818798,9629 -252833,CC(C)CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24384797,11536 -252885,CNC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,0,0.3482125,7055 -252912,Cc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.23656574,11911 -252928,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,0,0.2267587,12523 -252932,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.6535341,1529 -252942,CN(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.17974752,15704 -252944,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c(C)c1,0,0.1266776,19592 -252970,CCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.13180168,19217 -253028,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.42256916,5041 -253047,COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC,0,0.48244706,3824 -253059,Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1,0,0.57287043,2467 -253060,Nc1ccc(-c2nc3ccc(N)cc3o2)cc1,0,0.48462486,3786 -253067,O=C(COc1ccc(F)cc1)Nc1nccs1,0,0.16456017,16793 -253098,COc1cccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)c1,0,0.76033,674 -253099,O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1N1CCOCC1,0,0.6794319,1278 -253112,C=CCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.4833418,3805 -253117,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.09340462,21711 -253119,CC(C)CCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22694594,12512 -253122,CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1,1,0.70795244,1042 -253132,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc1OC,0,0.35796073,6751 -253142,CCC(CC)C(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.13840768,18690 -253146,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCCC1,0,0.24812283,11287 -253155,COc1ccc(OC)c(-n2c(SCC(N)=O)nnc2-c2c[nH]c3ccccc23)c1,0,0.32046354,8043 -253157,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1,0,0.050839815,23221 -253159,CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCOC)s1,0,0.11752821,20251 -253164,Cc1cc2oc(C(=O)Nc3cccnc3)c(C)c2cc1C,0,0.47787118,3920 -253187,O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1,0,0.25532594,10926 -253192,COC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2ccccc21,0,0.19392367,14646 -253196,O=C(NCCc1csc(-c2cccnc2)n1)c1ccco1,0,0.21631718,13167 -253198,CCCC(=O)NCCCc1nc2ccccc2n1C(C)C,0,0.14049667,18520 -253214,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.105243824,21053 -253227,Cn1c(NC(=O)c2ccccc2Br)cc(=O)n(C)c1=O,0,0.23767456,11863 -253252,O=c1cccc2n1CC1CC2CN(C(c2cccc(F)c2)c2sc3ncnn3c2O)C1,0,0.44763574,4493 -253256,O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,0,0.27956483,9734 -253270,Cc1c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c(=O)n1C,0,0.24780004,11305 -253294,Cc1ccc2cc(CCNC(=O)C3CCCC3)c(=O)[nH]c2c1,0,0.1604713,17100 -253301,COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.14613071,18125 -253305,CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.24283186,11598 -253318,CC(C)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25632796,10876 -253325,CCc1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1,0,0.16418368,16821 -253332,CC(C)c1nnc(NC(=O)Cc2cccs2)s1,0,0.14316212,18338 -253352,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.13247304,19156 -253370,COc1ccccc1CCNS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.10882705,20818 -253395,CCCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15217425,17678 -253408,CCC(=O)N=c1sc2c(C)cc(C)cc2n1CC(=O)OC,0,0.34248933,7256 -253414,O=C(CCS(=O)(=O)c1ccccc1)Nc1nccs1,0,0.43517658,4765 -253418,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)o1,0,0.24858528,11268 -253426,COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1,0,0.69525504,1147 -253447,CCOc1ccccc1C(=O)Nc1nnc(C(C)C)s1,0,0.23548202,11980 -253452,CCOC(=O)c1sc(NC(=O)C2CC2)cc1C,0,0.2613117,10608 -253457,CCC1CCCCN1C(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.2521553,11110 -253461,COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.24251872,11620 -253481,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.20358743,14000 -253487,CN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.1320295,19200 -253493,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1,0,0.45589775,4318 -253508,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1,0,0.6581956,1478 -253516,COC(=O)C1CCN(C(c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.4607507,4226 -253524,Cc1ccc2nc(NC(=O)c3ccc(Cl)s3)sc2c1,0,0.7999126,458 -253526,O=C(NCCc1csc(-c2ccccc2)n1)c1cccs1,0,0.33546376,7491 -253553,CC(=O)NC(C)c1nc2ccccc2n1C(C)C,0,0.21097156,13513 -253559,CC(=O)Nc1nnc(C)s1,0,0.096902266,21525 -253568,CCCSc1nc2c(c(=O)n1CC)SC(C)C2,0,0.29657608,9021 -253574,COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1OC,0,0.3511721,6963 -253605,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1,0,0.13040206,19326 -253612,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.16716547,16597 -253615,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.6781106,1292 -253621,CCN(CCCNc1ncnc2nc[nH]c12)c1cccc(C)c1,0,0.32501915,7872 -253624,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.29233202,9190 -253643,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.23213945,12193 -253646,COc1cc(C(=O)NCc2cn3ccsc3n2)cc(OC)c1OC,0,0.3132668,8335 -253648,O=C(c1cnc2n(c1=O)CCS2)N1CCc2ccccc21,0,0.30461198,8691 -253658,COCCNc1oc(-c2ccccc2Cl)nc1C#N,0,0.31210327,8384 -253661,CC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.19039021,14911 -253668,Cc1csc2ncc(C(=O)NCc3ccccn3)c(=O)n12,0,0.13148275,19238 -253672,Cc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1C,0,0.25926903,10709 -253680,CN(C(=O)c1cnc2n(c1=O)CCS2)C1CCCCC1,0,0.14552033,18163 -253702,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.18104152,15616 -253738,Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,0,0.243129,11587 -253744,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.22716923,12497 -253757,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)cc1,0,0.097113535,21510 -253765,Cc1ccc(S(=O)(=O)NCc2nc3ccccc3[nH]2)cc1,0,0.27544826,9921 -253776,Cn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.3769619,6195 -253780,Cc1ccc(C(c2sc3ncnn3c2O)N2CC(C)CC(C)C2)cc1,0,0.39875603,5623 -253785,CCC(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)=O)C2,0,0.35448408,6865 -253807,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)s1,0,0.22866096,12422 -253832,CCCN(c1ccc(OCC)cc1)c1ncnc2nc[nH]c12,0,0.44721234,4507 -253849,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.4169125,5157 -253867,CCCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.30880693,8521 -253871,C=CCn1c(=O)c2c(nc3n2CC(C)CN3c2cccc(OC)c2)n(C)c1=O,0,0.4525624,4389 -253924,COc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1,0,0.11486171,20431 -253968,C=CCSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.6199899,1912 -253981,Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1,0,0.70870805,1033 -253986,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC(C)O1,0,0.27238047,10086 -254008,CCCCn1c(CCNC(=O)CCC)nc2ccccc21,0,0.12246176,19914 -254014,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1,0,0.2733355,10033 -254017,CCC(C(=O)OC)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.17607974,15942 -254023,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)c1,0,0.5207151,3162 -254026,CCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.3035609,8729 -254043,Cc1ccc(C2CC(=O)NC(SCCC(C)C)=C2C#N)cc1,0,0.40697986,5400 -254055,COc1ccc(N2CCN(C(=O)c3sc4nc(-c5ccc(F)cc5)cn4c3C)CC2)cc1,0,0.6564548,1499 -254104,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1,0,0.20104612,14155 -254118,Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.23933135,11776 -254124,COc1ccc(N2CCN(C(c3ccccc3)c3sc4nc(C)nn4c3O)CC2)cc1,0,0.5420837,2879 -254130,Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)no1,0,0.51508915,3265 -254141,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.2439674,11526 -254157,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.21244876,13408 -254169,CCCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1668915,16617 -254188,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.32957336,7708 -254194,CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1,0,0.13339926,19094 -254198,COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12,0,0.56706005,2524 -254209,CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.18659644,15190 -254218,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,0,0.22952726,12372 -254223,CCCSC1=C(C#N)C(c2ccc(O)c(OC)c2)CC(=O)N1,0,0.51199484,3316 -254225,Cc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1,0,0.40054017,5575 -254226,COc1cccc(-c2nnc(NC(=O)c3ccccc3Br)o2)c1,0,0.47835913,3911 -254237,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COC,0,0.15869822,17220 -254239,Cc1cccn2cc(CCNC(=O)c3ccc(Br)o3)nc12,0,0.25911057,10717 -254250,COc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.3454137,7153 -254251,CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.28957024,9311 -254254,CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1,0,0.15460804,17514 -254259,CCn1c(SC(C)C(=O)OC)nnc1-c1c[nH]c2ccccc12,0,0.14958844,17874 -254273,CCCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.26432306,10446 -254277,Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1,0,0.15820807,17247 -254283,CCCC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.1154097,20395 -254293,CCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.20689611,13799 -254299,COc1ccc(-c2nc(CNS(=O)(=O)c3cc(OC)ccc3OC)cs2)cc1,0,0.4499266,4446 -254324,Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.20554739,13876 -254327,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.7747475,588 -254330,CCOc1cc(C2CC(=O)NC(SCC)=C2C#N)ccc1O,0,0.5186869,3193 -254331,COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC,0,0.6187272,1932 -254361,CCOC(=O)CSC(C)C(=O)Nc1nnc(C(C)C)s1,0,0.14238541,18391 -254396,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.25240523,11099 -254414,O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.24748895,11327 -254415,Nn1c(SCc2ccccc2)nnc1-c1ccco1,0,0.18658182,15191 -254450,COc1ccc(CNC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.16200088,16994 -254463,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,0,0.7456115,766 -254465,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC,0,0.20925513,13635 -254496,COc1cccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.23788486,11853 -254504,COC(=O)NCC(c1cccnc1)N1CCOCC1,0,0.14231469,18397 -254507,CC(C)Oc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.21287563,13381 -254522,O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1,1,0.7221803,923 -254538,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.12685314,19578 -254562,O=C(NCc1ccccc1Cl)c1cnc2n(c1=O)CCS2,0,0.10966975,20755 -254576,CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1,0,0.35400817,6879 -254582,COC(=O)c1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.10758959,20897 -254595,COc1cccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)c1,0,0.29383367,9140 -254625,CC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O,0,0.23404764,12059 -254642,Cc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.60683024,2065 -254661,COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1OC,0,0.43664312,4735 -254677,Cc1nn(-c2ccccc2)c(C)c1/C=N/O,0,0.2967975,9011 -254692,COC(=O)c1ccc(OC(=O)c2nn(C)cc2Cl)c(OC)c1,0,0.2740213,9995 -254711,COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)cc(OC)c1OC,0,0.71362144,990 -254746,COc1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.28832227,9351 -254758,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.19387008,14650 -254760,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1,0,0.36079612,6662 -254761,CCO/C=N/c1c(C#N)c(CC#N)nn1-c1ccccc1,0,0.34991857,7002 -254766,CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,0,0.21135591,13489 -254777,COc1ccc(CNc2oc(C)nc2C#N)cc1,0,0.41235092,5258 -254790,O=C(NCC1CCCO1)c1ccc2c(c1)OCO2,0,0.101002105,21289 -254793,CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.43745467,4721 -254796,COc1ccc(-c2n[nH]c(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1,1,0.7634279,660 -254801,Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccccc3)C2=O)cc1,0,0.5260926,3084 -254804,Cc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)o1,0,0.62594306,1841 -254810,Cc1cc(C)n(S(=O)(=O)c2cccc(Cl)c2Cl)n1,0,0.28805652,9361 -254852,Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1,0,0.566689,2529 -254857,COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1,0,0.3245351,7890 -254865,Cc1cc(OCCNCCO)cc(C)c1Cl,0,0.34572992,7145 -254874,COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nc(O)cc1=O,0,0.35237944,6928 -254895,COc1ccc(NS(=O)(=O)c2cc(-c3nnnn3C)ccc2OC)cc1,0,0.32131666,8010 -254913,CCCOC(=O)Nc1ccccc1C(N)=O,0,0.15875185,17215 -254915,CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O,0,0.4126089,5252 -254919,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.17091973,16327 -254926,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.22439845,12687 -254928,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CC(=O)O,0,0.20358431,14001 -254970,CCOc1ccc(CN2CCC(=O)NC2=O)cc1,0,0.2015192,14135 -254973,C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1,0,0.6366741,1722 -254982,CCC1SC(=NC(=O)c2ccc(Cl)c(Cl)c2)NC1=O,0,0.41179192,5273 -254983,Nc1nnc(CCS(=O)(=O)c2cc(Cl)ccc2Cl)s1,0,0.57602924,2420 -255020,CC/C(=N\O)c1ccc(O)c(OC)c1,0,0.25663093,10860 -255026,c1ccc(Cc2nc(-c3ccccn3)no2)cc1,0,0.20347057,14008 -255045,CCC(=NC1CC(C)(C)NC(C)(C)C1)C1=C(O)CC(C)(C)CC1=O,0,0.14513253,18194 -255056,CCC(=O)Nc1c(C)ccc2nsnc12,0,0.17635655,15926 -255066,O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,0,0.23274218,12153 -255069,COc1cccc(N(CC(=O)NC(C)c2ccccc2)S(C)(=O)=O)c1,0,0.13082959,19288 -255098,COCCNC(=O)Cc1ccc(Br)cc1,0,0.14743315,18036 -255108,Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.17643896,15919 -255114,CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(C)(=O)=O)cc1,0,0.17212218,16230 -255127,CC(=O)OC(C)(CCC(C)(OC(C)=O)C(C)=O)C(C)=O,0,0.22429328,12694 -255137,O=C(O)Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.130835,19287 -255142,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1,0,0.35276026,6912 -255155,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.6208227,1905 -255186,COc1cccc(OC)c1OCCCN1CCOCC1,0,0.20663272,13821 -255200,CCOC(=O)c1sc(/N=C/N(C)C)c(C(=O)OCC)c1C,0,0.3971901,5655 -255235,COc1ccccc1-c1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.49862915,3530 -255238,CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.2676539,10289 -255239,CCc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O,0,0.11974393,20102 -255279,CCN(CC)S(=O)(=O)CCP(=O)(O)CCS(=O)(=O)N(CC)CC,0,0.1766128,15903 -255283,S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1,0,0.28764194,9382 -255301,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1OC,0,0.077951916,22434 -255311,COc1ccc(C(=S)N2CCN(C)CC2)cc1Br,0,0.1991884,14298 -255320,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,0,0.3083684,8540 -255327,Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1,0,0.18392365,15398 -255338,COc1cccc(-n2cnc3cccc(N)c32)c1,0,0.49927637,3518 -255340,Cc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)c(C)c1,0,0.27473912,9967 -255344,C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21,0,0.55092597,2741 -255357,COCn1c(-c2ccccc2)nc2ccccc21,0,0.40539184,5430 -255359,CN(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1,0,0.38251787,6030 -255388,C=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.40416512,5461 -255410,COc1cc(NC(=O)Nc2ccccc2)c(C(=O)O)cc1OC,0,0.10470048,21087 -255428,CC(C)c1ccccc1OCCNS(C)(=O)=O,0,0.37540117,6229 -255429,Cc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O,0,0.3865887,5916 -255453,CCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.19712402,14423 -255454,OCCNCCCCCOc1ccc(F)cc1,0,0.51082355,3333 -255478,c1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12,0,0.45472962,4342 -255485,CCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1,0,0.23374668,12086 -255493,CCOC(=O)Cc1csc(NC(NC(=O)CC)(C(F)(F)F)C(F)(F)F)n1,0,0.12958275,19397 -255497,Cc1nnc(NCCc2ccccc2)[nH]c1=O,0,0.19056965,14899 -255501,CCn1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccc(C)nc21,0,0.089429654,21926 -255508,NC(=O)NC(Cc1ccccc1)c1ccccc1,0,0.21511756,13234 -255539,CCCCc1ccc(-c2nc(N)n[nH]2)cc1,0,0.28190938,9626 -255546,CCOC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O,0,0.2970394,8996 -255557,CCNc1nc(NC(C)C)nc(Nn2cnnc2)n1,0,0.16493665,16772 -255559,CS(=O)(=O)Nc1ccccc1Oc1ccccc1,0,0.29763144,8967 -255560,Nc1ccc(Nc2ccccc2)c(Cl)c1,0,0.45382208,4359 -255580,COc1ccc(N2C(=O)CC(NCc3cccc(F)c3)C2=O)cc1,0,0.25743508,10813 -255603,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC1CCCO1,0,0.30879587,8522 -255609,NC(=O)c1ccccc1NC(=O)c1ccccc1F,0,0.18826896,15055 -255628,COc1ccc(CN(C)C2CCCCC2)cc1,0,0.24321839,11580 -255634,Nc1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.2622257,10563 -255646,COc1ccc(CSc2nncn2N)cc1Br,0,0.22573836,12585 -255662,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.14056318,18516 -255686,COC(=O)COc1cccc(NC(=O)COc2ccccc2)c1,0,0.15897068,17203 -255697,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)n1,0,0.17842416,15784 -255709,COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1,0,0.20848276,13696 -255721,CCc1n[nH]c2c1/C(=N\O)CC(C)(C)C2,0,0.14708242,18063 -255722,COc1ccccc1OCCCCNC(C)(C)C,0,0.32807884,7754 -255732,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.13677186,18821 -255744,CCCC(=O)c1cc(F)c(N2CCN(CCC#N)CC2)cc1C,0,0.2697557,10219 -255757,Cc1cc(OCC(=O)NCCO)ccc1Cl,0,0.14096393,18493 -255770,Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.34494078,7163 -255784,CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl,0,0.34699017,7102 -255794,O=C(O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.21966833,12965 -255799,CCCCSc1nc(CCC)cc(=O)[nH]1,0,0.104730666,21084 -255801,CCOC(=O)C1CCCN(C(=O)CCc2ccccc2)C1,0,0.08585346,22096 -255815,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.3306517,7675 -255872,O=C(CSc1nc2ccccc2o1)Nc1ccccc1,0,0.29797703,8954 -255876,O=C(O)COc1ccc(Br)cc1/C=N/O,0,0.2537308,11026 -255879,Cc1cc(OCCCn2ccnc2)cc(C)c1Cl,0,0.3378979,7412 -255886,CCn1c(C(O)c2ccc(C)cc2)nc2ccccc21,0,0.5237699,3111 -255891,CCc1cccc(C)c1NC(=O)c1ccoc1C,0,0.19796875,14367 -255906,CC1CCCCN1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.21285158,13383 -255911,CCCSC1=C(C#N)C(c2ccc(Cl)cc2Cl)CC(=O)N1,0,0.6551302,1511 -255947,O=C1CCCC(O)=C1C=Nc1ccc(O)cc1,0,0.34730518,7090 -255955,CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,0,0.3148335,8271 -255993,O=C(CN1C2=NCCCN2c2ccccc21)c1cccs1,0,0.31455535,8281 -256010,COc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2(C)C,0,0.25046888,11186 -256017,COc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.61135566,2016 -256024,O=C1N/C(=N/c2ccccn2)SC1Cc1ccccc1,0,0.2899535,9284 -256056,COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1,0,0.40194187,5530 -256060,COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(OC)c1O,0,0.6814202,1256 -256066,c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1,0,0.41170952,5274 -256080,COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)c1,0,0.24523745,11457 -256088,CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2,0,0.35571963,6825 -256090,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.33943403,7358 -256092,C=CCNS(=O)(=O)c1sccc1/C=N/O,0,0.33315912,7581 -256129,CC(C)OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.12867308,19456 -256130,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F,0,0.24077228,11705 -256135,O=C(NCS(=O)(=O)c1ccccc1)c1ccccc1,0,0.24355836,11556 -256138,O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21,0,0.5213841,3148 -256149,Nc1nnc(COc2ccc(Br)cc2Br)s1,0,0.3454763,7152 -256166,CCN(CC)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.283044,9585 -256172,O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)(F)F,0,0.1824224,15511 -256183,COc1ccc(C(=O)N2CCN=C2c2ccccc2)cc1OC,0,0.31720456,8179 -256184,CN(C)CCCNC(=O)CCC1CCCCC1,0,0.18068439,15642 -256199,CCOC(=O)N1CCN(Cc2cccs2)CC1,0,0.18373112,15415 -256201,COc1cc(Br)cc(CN2CCN(C)CC2)c1O,0,0.3413841,7289 -256207,S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1,0,0.48701844,3736 -256218,COCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1,0,0.18106034,15614 -256239,CCOC(=O)CC(=O)Nc1nnc(CC)s1,0,0.13310939,19114 -256263,Cc1cc(C)c(C)c(OCC(=O)NCCN(C)C)c1,0,0.16414131,16824 -256301,O=C(CCCOc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.2403233,11726 -256330,CCOc1cc(-c2nc(-c3ccc(OC)cc3)no2)cc(OCC)c1OCC,0,0.6624614,1433 -256332,O=CNc1ccccc1Oc1ccccc1,0,0.35521668,6840 -256339,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.16826959,16515 -256343,COc1ccc(OC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.12893377,19446 -256355,COc1ccc(C2CC3CC(c4ccccc4)N2O3)cc1,0,0.3407211,7315 -256356,CSC(=O)NC12CC3CC(CC(C)(C3)C1)C2,0,0.23133865,12238 -256357,CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O,0,0.40552998,5429 -256358,COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(C)(=O)=O,0,0.2208331,12896 -256360,CCOC(=O)c1sc2ncn(/N=C/N(C)C)c(=O)c2c1C,0,0.4826008,3821 -256362,O=C1CC(c2ccco2)CC(O)=C1C=NCCO,0,0.28668615,9423 -256375,O=P(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F,0,0.2818378,9630 -256396,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1,0,0.21856207,13026 -256403,CN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.19454905,14605 -256405,COc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1,0,0.34946755,7020 -256419,Cc1nnc(SCC(=O)NCc2ccccc2)s1,0,0.10017173,21355 -256435,CC(C)NC(=O)CSCc1ccccc1Cl,0,0.17195597,16243 -256453,CCCCOC(=O)Nc1nc(C)c(C(=O)OCC)s1,0,0.21233903,13419 -256474,CCOC(=O)c1nnc2cc(-c3ccccc3)nn2c1C,0,0.20239177,14075 -256478,CCN(CC)CCNC(=O)CCc1n[nH]c(=O)c2ccccc12,0,0.0855613,22112 -256485,CCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl,0,0.22407869,12709 -256490,COc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.5098421,3352 -256494,CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1N,0,0.23952664,11764 -256501,COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.15037796,17813 -256514,CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S,0,0.29069558,9257 -256518,O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3,0,0.5331313,2997 -256528,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1OC,0,0.15049836,17797 -256558,O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.572312,2472 -256561,CCOc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.13804075,18714 -256611,c1ccc2c(Cn3ccnc3)c[nH]c2c1,0,0.2302677,12320 -256621,CCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.16257583,16950 -256632,COC1CCCCC1Nc1cccc(SC)c1,0,0.23955368,11760 -256648,O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0863685,22073 -256652,COc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c(OC)c1,1,0.19086108,14871 -256666,Cn1nnnc1SCC(=O)Nc1ccccc1-c1ccccc1,0,0.2626433,10540 -256705,CCOc1ccc(/C=N/n2cnnc2)cc1,0,0.1926069,14742 -256714,CC(N=Cc1c(O)[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.38260517,6027 -256715,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2,0,0.72440654,897 -256717,CCOCC(O)CS(=O)Cc1ccccc1,0,0.2498369,11225 -256727,Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C,0,0.28365427,9562 -256728,Cc1ccccc1C(=O)Nc1ccccc1,0,0.2542976,10985 -256731,CC(C)Sc1nc2ccccc2n1CC(N)=O,0,0.1527673,17632 -256738,CCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.18721637,15140 -256746,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)cc2)C1,0,0.10044074,21339 -256751,O=c1cc(C(F)(F)F)nc(-c2ccccc2)[nH]1,0,0.34809697,7063 -256761,CCCCC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.23620676,11932 -256764,COC(=O)CCCCCC(CCC(=O)OC)NC(C)=O,0,0.19373856,14661 -256770,COCCN1C=C(C(=O)OC)C(c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1,0,0.76305807,664 -256773,CCNc1nc(Oc2ccc(C(=O)OCC)cc2)nc(SC)n1,0,0.46212208,4203 -256794,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1C,0,0.119828686,20098 -256825,CCN(Cc1ccccc1)Cc1cc(OC)cc(OC)c1,0,0.3820691,6041 -256832,COc1ccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.11090768,20672 -256838,CC(C)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.233286,12112 -256859,CCCCc1ccc(NC(=O)OC)cc1,0,0.24450475,11498 -256863,Fc1cccc(Cl)c1CSc1nnnn1-c1ccc2c(c1)OCO2,0,0.44678056,4516 -256875,COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,0,0.25379395,11021 -256876,CCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.17765918,15838 -256886,CC(N=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.3551801,6841 -256907,CCCCCCOc1ccc(CN2CCN(C)CC2)cc1,0,0.56227815,2597 -256912,CCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,0,0.23149925,12225 -256919,CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.28211734,9617 -256935,COc1ccc(OC)c(C(=O)c2coc3ccc(OC)cc23)c1,0,0.6059058,2076 -256954,COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.27880582,9773 -256975,O=c1c2c(nc3c(-c4ccccc4)c[nH]n13)CCCC2,0,0.46480525,4155 -256978,CCN(CC)C(=O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.13929285,18624 -256992,Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1,1,0.81517327,392 -256994,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1,0,0.40858412,5360 -257016,CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1,0,0.6916306,1182 -257035,Cc1nc2scc(-c3cccs3)c2c(=O)o1,0,0.61115366,2017 -257058,O=C(c1cccc(F)c1)N1CCN(Cc2ccco2)CC1,0,0.15308917,17619 -257066,CCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1,0,0.15986077,17144 -257082,CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1,0,0.041038934,23358 -257096,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1nccs1,0,0.17301145,16165 -257097,COc1cc2oc(=O)c(Br)c(C)c2c(OC)c1OC,0,0.5624831,2594 -257098,CC1=CCC2(CO)COC(c3ccccc3O)C1C2,0,0.31478325,8273 -257112,COCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.059522364,23047 -257121,COC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.5201865,3166 -257146,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.44159976,4622 -257148,Cc1cc(C)cc(N(CC(=O)NC2CC3CCC2C3)S(C)(=O)=O)c1,0,0.11640654,20324 -257150,CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.26793054,10278 -257214,CCc1c(C)nc2cc(-c3cccs3)[nH]n2c1=O,0,0.38015175,6103 -257219,CCC(c1ccccc1)c1nc(-c2ccccn2)no1,0,0.24520966,11458 -257249,CCCOC(=O)c1cccc(NC(=O)c2cccnc2)c1,0,0.16911522,16452 -257263,COC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.11556492,20383 -257285,NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1,0,0.20141883,14142 -257362,COC(=O)C(CC(C)C)Oc1ccc2c(C)cc(=O)oc2c1,0,0.2006476,14183 -257366,CCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.57976043,2374 -257371,CCN(CC)c1ccc(NC(=O)COc2ccc(C)cc2)cc1,0,0.30410787,8714 -257388,COc1cc(OC)cc(C(=O)Nc2ccccc2NC(C)=O)c1,0,0.29438114,9112 -257425,CCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.47744796,3927 -257433,COc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(OC)cc1Cl,0,0.21453767,13263 -257435,COc1ccc(-c2csc(NCc3ccco3)n2)cc1C,0,0.65384877,1527 -257436,COc1nc(OC)nc(N(C)CCO)n1,0,0.22434314,12692 -257447,Cc1nnc(SCCC(C)C)[nH]c1=O,0,0.12596582,19639 -257450,O=C(NCc1ccco1)c1cc2ccccc2o1,0,0.23962878,11756 -257483,CCOC(=O)/C=C(\C)Nc1cc(C)nn1-c1ccccc1,0,0.31484723,8269 -257493,CCOc1ccc(/C=C\C(C)=N\O)cc1,0,0.56062394,2619 -257506,CCC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.17899759,15742 -257526,COC(=O)c1cc(S(=O)(=O)n2nc(C)cc2C)c(Cl)cc1Cl,0,0.27120668,10148 -257529,Cc1ccc(-n2nc(C)c3cc(C(=O)O)sc32)cc1,0,0.32174915,7996 -257550,O=C(O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.087222256,22031 -257561,COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1,0,0.08258577,22236 -257567,COc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1,0,0.61197186,2005 -257591,COc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,0,0.3517108,6945 -257601,CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.13415158,19032 -257602,COCc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.34340137,7220 -257613,CCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1,0,0.22226198,12805 -257667,Oc1ccccc1C(=S)N1CCCCC1,0,0.19027522,14923 -257672,Cc1cc(C)nc(SCC(=O)Nc2cc(C)on2)n1,0,0.23764963,11865 -257677,COc1ccc(OC)c(NC(=O)C2COc3ccccc3O2)c1,0,0.3410352,7304 -257683,NC(=O)SCC(=O)Nc1cccc(Cl)c1,0,0.18669128,15179 -257690,CCOc1ccccc1N1CCN(S(=O)(=O)CC)CC1,0,0.27669832,9864 -257727,CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.34994012,7000 -257731,CCC1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1,0,0.35808223,6743 -257775,OC(CNCc1ccco1)COc1ccccc1,0,0.2786039,9781 -257789,O=C(COc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.1391945,18631 -257800,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1,0,0.19927324,14289 -257814,COC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.2127209,13391 -257816,CCCc1ccc2c(N)c(C#N)sc2n1,0,0.48639593,3752 -257819,CC1SC(c2cccc(Cl)c2)NC1=O,0,0.18193173,15546 -257847,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1,0,0.18184216,15555 -257853,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2,0,0.3481297,7061 -257859,Cc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C2C=CS(=O)(=O)C2)cc1,1,0.29074314,9255 -257874,CCCCOCCCNC(=O)COc1ccccc1,0,0.13915177,18634 -257899,COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC,1,0.6698371,1354 -257927,CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O,0,0.17256336,16199 -257942,COC(=O)CC1SC(=O)NC1=Nc1ccccc1,0,0.18478456,15332 -257961,COc1ccccc1/C=N/n1cnnc1,0,0.15406464,17545 -257972,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.13591476,18890 -257975,CCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.30757987,8577 -257991,CCCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.20868792,13680 -257996,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.17861302,15770 -257998,CCOc1cc(C(=S)N2CCOCC2)ccc1O,0,0.233853,12077 -258001,C=C(C)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.33084708,7669 -258037,CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,0,0.22100465,12888 -258040,O=C(Nc1cccc(Cl)c1)NC1CCCCC1,0,0.22826925,12439 -258045,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1OC,0,0.5497994,2767 -258056,O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1,1,0.27378246,10011 -258075,CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1,0,0.2674283,10300 -258083,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1,0,0.2727791,10067 -258089,Cc1cccnc1NC(=O)Nc1ccc(F)cc1,0,0.2016978,14125 -258098,C=C(C)Cn1c(-c2ccccc2)nc2ccccc21,0,0.42481068,4997 -258103,COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1,0,0.26277027,10535 -258104,COc1ccc(NC(=O)c2oc3ccccc3c2C)c(OC)c1,0,0.5423408,2877 -258113,CCOC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.08876969,21957 -258120,COc1ccc(CNC2=CC(=O)CC(C)(C)C2)cc1,0,0.14485426,18213 -258153,Cc1cccc(OCCCCCNCCO)c1,0,0.35067695,6974 -258159,COC(=O)C1=C(C)N(c2ccc(S(N)(=O)=O)cc2)C(=O)C1,0,0.124475084,19748 -258208,COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC,0,0.09182573,21790 -258223,Cc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.2664031,10350 -258230,COc1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.38768792,5892 -258261,Cc1ccoc1C(=O)NCc1occc1C(=O)O,0,0.11769243,20236 -258268,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(-n3nc(C)cc3C)n2)cc1,0,0.36094987,6658 -258270,COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC,1,0.6897615,1200 -258276,COc1ccc(NC(=O)CC2CCCCC2)cc1OC,1,0.09505756,21618 -258285,CC(C)(C)NC(=O)c1cc(NC(=O)c2ccco2)cc(NC(=O)c2ccco2)c1,0,0.44395483,4567 -258289,COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC,0,0.24684373,11363 -258313,CCOC(OCC)P(=O)(C(C)C)C(C)C,0,0.42739952,4944 -258320,Cc1nc(CC(=O)c2c(C)cc(O)cc2O)cs1,0,0.29339772,9155 -258351,CCC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.36200804,6636 -258364,CC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(C)=O)C(C)=O,0,0.24772984,11309 -258374,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCOCC1,0,0.3384168,7390 -258381,CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O,0,0.32895958,7723 -258387,CC(=O)NCCOC(=O)Nc1ccncc1,0,0.14810248,17972 -258393,CC1(C)C(=O)OC(c2cc(Br)ccc2O)C(C)(C)C1=O,0,0.45001996,4443 -258397,CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)c[nH]n2c1=O,1,0.2863757,9437 -258402,COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1,0,0.6069339,2062 -258405,CCc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.18661815,15188 -258424,O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1,0,0.24543925,11450 -258429,CCCCOC(=O)Sc1nc2ccccc2o1,0,0.27752423,9831 -258439,COc1ccccc1CNC(=O)C1COc2ccccc2O1,0,0.24640077,11391 -258453,CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OCC)cc3)CC2)cc1,0,0.18689626,15167 -258455,COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1,0,0.70923376,1029 -258465,CC(=O)NC12CC3CC(C)(C1)CC(NC(C)=O)(C3)C2,0,0.28515434,9494 -258501,COc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.20366465,13988 -258527,O=C1CSC(=NC(=O)c2ccccc2)N1,0,0.17648418,15916 -258530,CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(C)=O)c12,0,0.3358269,7481 -258556,CN(C)CCOCCP(=O)(c1ccccc1)c1ccccc1,0,0.31969965,8081 -258557,O=C(O)/C=C(/c1ccccc1)C(F)(F)F,0,0.37153897,6343 -258558,Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1,0,0.37994066,6110 -258563,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1,0,0.18175326,15564 -258579,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1,0,0.27985802,9721 -258580,COCn1c(COc2ccccc2)nc2ccccc21,0,0.37900245,6139 -258617,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)C(C)C2)cc1,0,0.29654363,9023 -258629,CS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.2583132,10755 -258638,Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1,0,0.48197916,3837 -258650,O=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2,0,0.37175077,6335 -258657,CCN(CC)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.22885893,12405 -258661,Cc1cccnc1-n1c(-c2ccco2)nc2ccccc2c1=O,0,0.37892723,6143 -258691,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23034635,12317 -258710,CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1,0,0.632977,1765 -258726,CC(C)(C)Nc1c(N)c(=O)oc2ccccc12,0,0.47341934,4000 -258749,CC(=O)Nc1ccc(NC(C)=O)s1,0,0.20890673,13664 -258754,Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1,0,0.7162616,974 -258761,COc1cc(NC2=CC(=O)CC(C)(C)C2)cc(OC)c1,0,0.21876115,13012 -258783,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.3679706,6458 -258791,O=C(Nc1ccc(Cl)cc1)C1CC2CCCC(C1)C2=O,0,0.2193961,12983 -258797,COC(=O)CNC(=O)C(C)NC(=O)OCc1ccccc1,0,0.13699166,18801 -258851,O=C(O)c1ccccc1C(=O)NCc1ccccc1,0,0.11130118,20638 -258854,COc1ccc(C2(CNC(C)=O)CCCC2)cc1OC,0,0.15457372,17518 -258871,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=NCCO,0,0.09219301,21770 -258872,CC(=O)Nc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.4804545,3865 -258886,C/C(=N\O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.26679465,10328 -258890,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCOCC1,0,0.21836688,13038 -258900,O=C1C=C(NCc2ccccc2)C2(CCCCC2)O1,0,0.2803742,9701 -258902,CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1,0,0.50533456,3422 -258909,CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.29077902,9251 -258918,Cn1c(SCC(=O)Nc2ccccc2)nc(O)cc1=O,0,0.14025025,18541 -258929,Cc1cccc(C)c1NC(=O)c1c(-c2ccccc2)noc1C,0,0.32465443,7883 -258949,CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.3504672,6991 -258980,CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1,0,0.6074607,2056 -258987,COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.058185298,23078 -259008,COCCCNC(=O)COc1ccc(Cl)c(C)c1,0,0.14628038,18114 -259015,N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2,0,0.655051,1513 -259028,COC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1,0,0.08920837,21937 -259031,CCOC(=O)C1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1,0,0.07405077,22615 -259045,COCc1cc(=O)n2[nH]c(-c3cccc(Br)c3)cc2n1,0,0.47360706,3997 -259054,CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1,0,0.2787922,9774 -259068,CCOc1cccc(OCCCCN2CCOCC2)c1,0,0.24649678,11386 -259090,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.20700473,13791 -259106,CCCC(=O)c1c(NC)cc(C)oc1=O,0,0.2370611,11888 -259112,CCCc1ncc(C(O)c2cccc(OC)c2OC)n1C,0,0.3497434,7011 -259135,CCC(CC)C(=O)N1c2ccc(F)cc2CCC1C,0,0.22421877,12699 -259199,CCN=C1SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC,0,0.11984238,20097 -259210,CCOC(=O)c1c[nH]c2c(Cl)ccc(Cl)c2c1=O,0,0.45576736,4322 -259249,Cn1c(CO)nc2cc(N)ccc21,0,0.25629032,10881 -259256,C=CCc1cccc(/C=N/c2nc3ccccc3n2CC)c1O,0,0.8216657,365 -259274,COc1ccc(C(=O)c2cnc(C(C)C)n2C)cc1,0,0.2822798,9614 -259285,CCOc1cc(CN2CCSCC2)ccc1O,0,0.26781794,10284 -259294,C=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.2328131,12146 -259315,CCOc1ccc(C(=O)NCCCN(CC)CC)cc1,0,0.17765124,15839 -259317,Clc1ccc(-c2noc(COc3ccccc3)n2)cc1,0,0.2585155,10747 -259318,CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1,0,0.4271742,4951 -259340,CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1,0,0.28170937,9633 -259376,CCOC(=O)C1C(=O)N(C(=O)c2cncc(Br)c2)CC1c1ccccc1,0,0.20034976,14200 -259382,Cc1ccc(C)c(NP(C)(=O)Oc2ccccc2)c1,0,0.3947521,5712 -259387,COC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.08274159,22232 -259436,COCC(=O)Nc1ccc(C(N)=O)cc1,0,0.09009958,21878 -259444,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1,0,0.39050958,5823 -259458,NC(=O)CCc1c[nH]c2ccccc12,0,0.16383384,16844 -259462,CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23810615,11839 -259464,O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.23618433,11933 -259473,CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1,0,0.17629907,15930 -259486,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1,0,0.29437548,9113 -259494,CCC1(N(C(C)=O)c2ccc(OC)cc2)C(=O)c2ccccc2C1=O,0,0.34652156,7117 -259495,Cc1cccc(NC(=O)COc2ccc(Br)cc2)n1,0,0.24556395,11438 -259501,N#CC1=C(N)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C2CCCC=C12,0,0.6967206,1135 -259539,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC,0,0.25280857,11082 -259563,COc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.2517108,11131 -259569,CCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.20770796,13751 -259586,O=C(O)C=C1C2CC3CC(C2)CC1C3,0,0.44241896,4600 -259588,COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N,0,0.7295242,868 -259603,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)c1,0,0.39162907,5785 -259606,Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1,0,0.7802612,563 -259613,COc1ccc(C(=O)SC2=NCCS2)cc1OC,0,0.17676096,15892 -259614,COc1ccc(Cc2nnc(SCC(=O)NC(C)c3ccccc3)o2)cc1,0,0.13278581,19142 -259620,CCC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.19279884,14729 -259636,COc1cccc(C(=O)N2CCSC2=S)c1,0,0.2975992,8969 -259671,COc1ccc(C2OC(=O)c3ccccc3S2)cc1,0,0.5452636,2837 -259681,COc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1OC,0,0.08729893,22026 -259693,CC(=O)Nc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1,0,0.5231156,3121 -259704,O=C(COc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.15592977,17416 -259742,CCC(C)NC(=O)NC1C(NC(=O)NC(C)CC)N(C)C(=O)N1C,0,0.10079062,21310 -259774,CCc1cccc(C)c1NC(=O)C1CCCO1,0,0.19218886,14773 -259776,CC(=O)NC(NC(C)=O)c1ccc(N(C)C)cc1,0,0.17714335,15871 -259793,Clc1ccccc1OCCCCn1ccnc1,0,0.41061962,5298 -259804,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.14395419,18289 -259818,CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.5342552,2983 -259858,Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)N1CCOCC1,0,0.58471274,2313 -259868,CC(=Nc1ccccc1C)C1=C(O)C(C)OC1=O,0,0.33492473,7516 -259889,O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1,0,0.3993914,5606 -259892,COc1nc(NCc2cccnc2)nc(OC)n1,0,0.281398,9656 -259907,CCOC(=O)c1c(C)n(CC(COC(C)=O)OC(C)=O)c2ccc(OC(C)=O)cc12,0,0.28712758,9405 -259940,CC(C)(CO)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.27329627,10037 -259944,O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.5891821,2271 -259968,O=C(O)c1cc2c(ccc3ccccc32)o1,0,0.318185,8144 -260000,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1,0,0.2509555,11164 -260005,COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1,0,0.7541774,713 -260008,COc1ccc([C@H]2CC(=O)C=C(c3ccc(SC)cc3)C2)cc1,0,0.789256,528 -260014,COc1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1,0,0.61301434,1991 -260025,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.7176576,959 -260035,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.2754005,9925 -260060,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1C,0,0.3905378,5821 -260062,COc1ccc([C@H]2CC(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1,0,0.79505557,497 -260074,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.4337723,4797 -260075,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1,0,0.123419136,19839 -260086,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1nncs1,0,0.39896765,5617 -260101,Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.23165064,12218 -260102,Cc1nnc(SC(C)C(=O)NC2CCCCC2)[nH]c1=O,0,0.09132839,21818 -260106,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1ccccc1,0,0.15839115,17239 -260130,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.32384884,7916 -260132,CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1,0,0.19744328,14395 -260142,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.16412118,16827 -260153,O=C1c2ccc(-c3ccc(F)cc3OCc3ccccc3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c21,0,0.6269056,1835 -260171,CCCc1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)[nH]c(=O)c1CC,0,0.2870348,9410 -260195,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C,0,0.2604134,10658 -260196,O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.59762657,2175 -260211,COc1ccc(C)cc1NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.20262599,14065 -260213,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.25971392,10696 -260231,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.14855394,17949 -260234,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12864363,19459 -260267,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.5239963,3103 -260277,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.16839804,16501 -260282,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1,0,0.079230845,22377 -260308,COc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.19408384,14633 -260338,CC/C=C(\NC(C)=O)c1ccccc1,0,0.37725976,6190 -260351,COCCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1,0,0.6293812,1804 -260369,O=C(O)CC(CC(=O)O)c1ccsc1,0,0.15776622,17286 -260375,CCOC(=O)C1=CC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.18438491,15355 -260383,CC#C[C@@H](CC)c1ccc2ccn(C)c2c1,0,0.28853583,9339 -260390,COC(=O)Cc1ccc(NC(C)=O)cc1,0,0.16900091,16459 -260406,CCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1,0,0.41387427,5228 -260414,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.628848,1812 -260429,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.44934475,4458 -260433,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.21599488,13184 -260442,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.52490574,3094 -260444,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)cc1,0,0.40446156,5453 -260460,CCOC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.23449512,12038 -260481,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CC1,0,0.13310409,19116 -260495,CN(C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1)C1CCCC1,0,0.14352745,18313 -260508,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.13726227,18776 -260519,C=C[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](C=C)CC(C)C,1,0.65058833,1556 -260520,C=C[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C=C)C(C)C,0,0.53276044,3004 -260543,COc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3,0,0.30243757,8775 -260547,COc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.23588827,11954 -260548,C[C@@H]1NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]2(O3)[C@H]1OC(=O)c1ccccc1Br,0,0.27291486,10059 -260549,Cc1cc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc([N+](=O)[O-])c1,0,0.2465742,11378 -260564,C=CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCc1ccccc1,0,0.14951812,17882 -260568,O=S(=O)(NCc1ccc(F)cc1)c1cc(Br)ccc1Br,0,0.31202957,8388 -260587,COc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1,0,0.40781224,5376 -260589,C[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1,0,0.2932544,9160 -260636,CC(=O)Nc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1,0,0.1840323,15388 -260638,CCOC(=O)N1CCC(NCCNC(=O)c2ccc(F)cc2)CC1,0,0.0798674,22349 -260662,CCOC(=O)N1c2ccccc2C=CC1OCC,0,0.30005234,8866 -260672,O=C(O)CN(CC(=O)O)CC(=O)O,0,0.13610837,18872 -260674,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,1,0.3045455,8694 -260687,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0,0.21722867,13106 -260720,Cc1ccccc1NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.103573866,21146 -260740,Cc1ccccc1-c1nc2cc(N)ccc2o1,0,0.5062504,3409 -260749,COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1,0,0.16350067,16872 -260753,COc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.35588482,6821 -260778,CC1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,0,0.18096896,15620 -260792,Fc1ccc(CSc2nnc(-c3cccs3)o2)cc1,0,0.24111581,11682 -260793,CCOC(=O)c1c(CN2CCOCC2)oc2ccc(OC)cc12,0,0.330837,7670 -260795,Cc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1,0,0.25524396,10931 -260801,O=c1sc2ccccc2n1CCOc1ccccc1,0,0.3827887,6020 -260813,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccco1,0,0.16506541,16763 -260817,CCOC(=O)C1CCN(C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.13278621,19141 -260858,O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O,0,0.18431915,15362 -260861,CCC(Oc1ccccc1)C(=O)Nc1ccccn1,0,0.16090155,17078 -260886,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.08622328,22084 -260888,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2,0,0.26112992,10621 -260909,OC1CCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)CC1,0,0.52678955,3074 -260911,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)C,0,0.119174756,20147 -260915,CCN1CCc2nc(SCC(=O)Nc3ccc(OC)cc3)c(C#N)cc2C1,0,0.6610906,1446 -260917,CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12,0,0.1849182,15322 -260918,O=C(O)CCCC(=O)N1CC(=O)Nc2ccccc21,0,0.11037698,20708 -260936,COc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1,0,0.25825846,10760 -260937,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC,0,0.3847366,5961 -260941,O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1,0,0.6105317,2022 -260952,COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC,0,0.16476685,16782 -261001,Cc1ccn2c(NC3CCCCC3)c(C)nc2c1,0,0.2998347,8875 -261008,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.12615556,19623 -261016,O=C(NCc1ccccn1)c1cc2ccccc2oc1=O,0,0.16138098,17042 -261021,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.15924479,17187 -261037,COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.19463591,14598 -261043,CCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1,0,0.19227159,14765 -261057,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCc2ccccc21,0,0.19012323,14931 -261070,CCCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.1640504,16832 -261073,Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21,0,0.09814409,21465 -261082,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccncc1,0,0.42508498,4993 -261086,COCc1[nH]nc2c1C(c1ccccc1Cl)C(C#N)=C(N)O2,0,0.41230404,5260 -261087,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1,0,0.11990131,20095 -261088,CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1,0,0.8367561,297 -261121,CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(OC)cc12,0,0.41441825,5219 -261126,Cc1cc(C)cc(CC2CC(=O)N(c3nc(C)cc(C)n3)C2=O)c1,0,0.36195618,6638 -261128,COc1ccc(N2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1,0,0.3352338,7498 -261140,Cc1ccc2oc(-c3ccc(NC(=O)c4cccnc4)cc3)nc2c1,0,0.7966754,486 -261142,O=C(O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.23400836,12063 -261148,O=C(O)CC1SC(=O)NC1=O,0,0.13858953,18673 -261168,CCCCCOc1ccc(NS(C)(=O)=O)cc1,0,0.31166366,8405 -261206,CCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2OC)CC1,0,0.18922426,14991 -261208,O=C(COc1ccccc1)N1CCN(C2CCCC2)CC1,0,0.12012336,20072 -261220,CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.20884821,13666 -261227,CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.31681743,8200 -261239,N#Cc1cc(Cl)c(N2CCOCC2)cc1C#N,0,0.38808724,5884 -261254,CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21,0,0.48269945,3816 -261262,CCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.12932906,19420 -261267,CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1,0,0.05128818,23214 -261331,CCC1(C(=O)OC)NC(c2ccccc2OC)C2C(=O)N(C)C(=O)C21,0,0.09633315,21553 -261336,O=C(O)c1cc2ccc3ccccc3c2[nH]1,0,0.26341593,10502 -261337,COC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1,0,0.15247715,17656 -261347,O=C(CN1CCC(n2nnc3ccccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.19382955,14655 -261370,Cc1ccc(CNC(=O)C(OC(=O)c2ccco2)C(C)C)cc1,0,0.20129354,14148 -261379,COc1ccc(NC2=NCC(=O)N2c2ccccc2)c(OC)c1,0,0.40381038,5476 -261383,CNCCc1c(C)n[nH]c1C,0,0.19656537,14456 -261390,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(-n2cnnn2)c(C)c1,0,0.27258134,10080 -261401,CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.22924139,12387 -261403,COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.19447803,14612 -261404,CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1,0,0.3338406,7552 -261438,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.27977213,9724 -261439,COc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.123011835,19871 -261444,N#Cc1ccc2ccn(CC(=O)NC3CCCCC3)c2c1,0,0.1995518,14262 -261446,CCc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.5080356,3387 -261449,COCCNC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1,0,0.09004711,21884 -261450,CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)OC)C(=O)C(C)(C)O2,0,0.11848202,20195 -261490,Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)C2)cc1,0,0.14914426,17915 -261500,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.29609227,9037 -261516,CCc1nnc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)s1,0,0.4893607,3690 -261525,CCc1cc2c(=O)[nH]cnc2s1,0,0.22983268,12356 -261526,COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1,0,0.7555982,707 -261566,CCCCCCc1nc2ccccc2c(=O)n1N,0,0.47968432,3887 -261570,CCOc1ccc2[nH]cc(C(=O)N3CCN(CC)CC3)c(=O)c2c1,0,0.18699831,15158 -261577,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1,0,0.22663872,12533 -261598,CCNc1oc(COc2ccccc2F)nc1C#N,0,0.39464718,5715 -261604,CC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.21054094,13548 -261621,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1cccs1,0,0.10271324,21196 -261651,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.14210473,18412 -261676,CCCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.09409071,21673 -261714,Cc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1,0,0.37248626,6311 -261731,C#CCNc1cc(C)nc2ncnn12,0,0.1507333,17779 -261745,CCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2,1,0.6703845,1351 -261757,CCCCc1nc2ccccc2c(C(=O)O)c1C,0,0.15526167,17467 -261760,N#CCCCn1c(-c2ccccc2)noc1=O,0,0.234914,12007 -261764,COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.26393875,10470 -261774,c1ccc(Cn2nnc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.27921158,9754 -261788,Cn1c(CCNC(=O)OC(C)(C)C)n[nH]c1=S,0,0.1499146,17848 -261795,O=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1,0,0.20299245,14038 -261802,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1,0,0.2432773,11575 -261803,CC(=O)N(C1=NCCCS1)c1ccc(F)cc1,0,0.21655339,13142 -261811,CN(C(=O)c1cccnc1)c1nc(-c2ccccc2)cs1,0,0.32508236,7868 -261816,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.23927166,11781 -261835,CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1,0,0.19173509,14808 -261847,COc1cccc(N=C2SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1,0,0.15688662,17344 -261854,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1ccccn1,0,0.08948331,21924 -261866,COCCCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.17393994,16097 -261871,CC(=O)Nc1nc(=O)c2ccccc2s1,0,0.2550283,10942 -261884,CCOC(=O)c1c(-n2cnnn2)sc(C)c1C,0,0.23246914,12172 -261885,C/C=C/Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24329937,11572 -261889,CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1CC1CCCO1,0,0.1178673,20226 -261917,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,0.22018161,12939 -261923,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12007433,20081 -261942,O=C(O)CN1C(=O)CC(Cc2ccccc2)C1=O,0,0.093718536,21695 -261957,COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.20426683,13955 -261985,CCOc1ccc(NC(=O)CSc2nnc(C)n2CCCOC)cc1,0,0.08996629,21887 -262022,COc1ccccc1Nc1nc(N)nc(CSc2nc(C)cc(C)n2)n1,0,0.6860839,1224 -262023,COc1ccccc1NC(=O)CSc1nnc(C)o1,0,0.12930062,19422 -262028,COc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1OC,0,0.08709141,22042 -262030,CN(C)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.66187614,1439 -262032,CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1,0,0.106311806,20983 -262033,COC(=O)c1ccccc1NC1OC(=O)c2ccccc21,0,0.37178853,6334 -262081,CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1,0,0.24989681,11221 -262089,COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1,0,0.13779546,18730 -262115,Cc1ccc2c(c1C)NC(C(=O)O)C1CC=CC21,0,0.31711894,8183 -262119,Cc1nnc(N(C)C(=O)c2cccnc2)s1,0,0.11218921,20589 -262141,COc1ccc(CN(CCN(C)C)Cc2ccccc2)c(OC)c1,0,0.47274187,4009 -262154,CC1CCCN(c2ccc(C(=O)NCc3cccs3)cn2)C1,0,0.18297313,15464 -262169,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.29760513,8968 -262190,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,1,0.93266684,34 -262200,COc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.21076973,13526 -262203,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1,0,0.22327289,12745 -262231,CC1CCCCC1N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.13758245,18750 -262244,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.20898955,13658 -262248,COc1cc(OC)cc(C(=O)N2c3ccc(F)cc3CCC2C)c1,0,0.536225,2958 -262266,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1OC,0,0.22790542,12461 -262277,COC(=O)CCNc1ccc2c(c1)OCCO2,0,0.18288387,15471 -262278,CC(=O)N(C1=NCCCS1)c1ccccc1F,0,0.2010063,14157 -262296,Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C,0,0.3046587,8690 -262307,COc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.1422525,18401 -262318,CN(C)c1cc(N)c2ccccc2n1,0,0.27679038,9861 -262324,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.14952132,17881 -262339,CC(=O)Nc1ccc(OC(=O)N2CCCCC2)cc1,0,0.14711738,18059 -262343,COCCCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.18430184,15368 -262347,COc1ccccc1C1SCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.3894621,5852 -262353,Cc1cc(C)cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1,0,0.22864774,12424 -262358,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.19142233,14831 -262391,COc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC,0,0.09307036,21727 -262400,Clc1ccccc1Cn1nnc2c(Nc3ccccc3)ncnc21,1,0.6053335,2081 -262414,CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1,0,0.24269406,11607 -262421,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(O)(c2cccnc2)C3)c1,0,0.17467596,16037 -262438,CCOc1cc(-c2c(C)c(C)nc(N)c2C#N)ccc1O,0,0.83951026,286 -262440,CC(=O)Nc1ccc(NC(=O)N2CCCCC2)cc1,0,0.1376673,18740 -262442,CCCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.3310645,7653 -262443,O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1,0,0.707119,1046 -262450,CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.1870759,15150 -262458,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1,0,0.18927136,14986 -262492,CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1,0,0.2049395,13917 -262514,COC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.3071172,8598 -262526,Cc1cccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.29406413,9131 -262538,Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.13316838,19111 -262554,CCOC(=O)NC1CCS(=O)(=O)C1,0,0.13427788,19018 -262565,c1ccc(Cn2nnnc2C(c2cccs2)N2CCOCC2)cc1,0,0.19894093,14310 -262568,COc1cc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1O,0,0.20857899,13688 -262581,CCOC(=O)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.46985242,4073 -262586,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,0,0.120169945,20071 -262603,COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1,0,0.16511223,16756 -262632,O=C(O)c1cc2c([nH]c1=O)CCCC2,0,0.0704863,22729 -262677,CCC(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.06122945,23009 -262688,CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.16635841,16657 -262730,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3cnccn3)cc2c1,0,0.31752416,8172 -262775,CCn1c(Cc2ccccc2)nnc1SCC(=O)OC(C)C,0,0.14439073,18257 -262822,Cc1ccc(S(=O)(=O)NCCCN(C)C)cc1,0,0.18530929,15292 -262840,O=C(NCc1ccc(Cl)cc1)c1ccc(COCC(F)(F)F)o1,0,0.3581622,6740 -262852,CN1CCN(/C(=N\O)c2nonc2N)CC1,0,0.16141059,17040 -262887,CCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1,0,0.14531784,18181 -262908,CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1,0,0.21267337,13394 -262980,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccnc1,0,0.22148566,12865 -262990,CCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)[nH]1,0,0.31487563,8267 -262994,CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.14406277,18281 -263015,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.18296081,15467 -263017,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)o1,0,0.2309478,12270 -263018,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1,0,0.4532843,4373 -263021,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1,0,0.13817817,18707 -263048,COCCn1c(SCC(=O)N2CCCCC2)nc2cccnc21,0,0.10740456,20912 -263059,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C(C)C)cc1,0,0.13531844,18933 -263061,CC(=O)Nc1ccc(C(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1,0,0.42818543,4924 -263084,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)o1,0,0.2836954,9561 -263105,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3285787,7734 -263138,COCCc1nnc(NC(=O)Cc2ccccc2)s1,0,0.11852018,20193 -263157,COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1,0,0.21081227,13522 -263158,CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.09325818,21714 -263193,CCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1,0,0.4013069,5550 -263220,CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.1730374,16163 -263237,O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1,0,0.19356449,14674 -263240,Cc1cc(NS(=O)(=O)c2cccs2)no1,0,0.1780197,15810 -263248,Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1Cl,0,0.6828699,1250 -263267,CCN(CC)C(=O)CSc1nc2cccnc2n1-c1ccccc1OC,0,0.21869627,13015 -263271,C/C(Cl)=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.5807984,2361 -263275,CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.33221176,7615 -263287,Cn1nc(OCC(N)=O)ccc1=O,0,0.07978307,22352 -263313,COC(=O)c1cc(=O)nc2sccn12,0,0.159433,17176 -263332,Cc1ccc(C)c(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1,0,0.1245303,19743 -263336,CC1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.4272628,4949 -263350,CC1(C)CC(=O)C(C=NCCN2CCN(CCCCS(=O)(=O)O)CC2)=C(O)C1,0,0.057190977,23096 -263352,Cc1cc(C(F)F)n2nc(C(=O)O)nc2n1,0,0.04635946,23295 -263377,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.22797504,12457 -263393,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CC(C)O,0,0.18664393,15185 -263399,CCOC(=O)C(Cc1cc(C(C)=O)ccc1OC(C)C)C(=O)OCC,0,0.20714928,13782 -263405,COc1ccc(OC)c(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.3747765,6247 -263414,O=C(O)CCn1[nH]c(=O)ccc1=O,0,0.11817852,20212 -263437,CC1(C)CC(NC(=O)c2ccccc2Cl)CC(C)(C)N1,0,0.19130558,14845 -263465,COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.181322,15595 -263466,CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1C(C)C,0,0.11248602,20570 -263468,Cc1ccccc1N(CC(=O)NCc1ccncc1)S(C)(=O)=O,0,0.08715489,22037 -263481,CCCOc1ccc(C(=O)NCc2cccnc2)cc1,0,0.19280657,14728 -263485,CCOCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.16028948,17118 -263487,CCOc1ccccc1NC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.34451154,7177 -263531,CC1CCCCC1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.15842177,17238 -263540,CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1,1,0.26645353,10345 -263546,CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccccc3)c(=O)c2c1,0,0.34693924,7106 -263568,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(NC(C)=O)cc1,0,0.18822247,15058 -263613,O=C(CN1C(=O)CSC1=O)Nc1ccc(F)c(F)c1F,0,0.15046947,17802 -263621,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.119733065,20104 -263630,CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0,0.43709016,4728 -263648,Cc1cc(=O)n2c3c(cccc13)CCC2,0,0.35262075,6917 -263676,O=C(O)CSCC(=O)NCc1ccccc1,0,0.106104486,21001 -263716,COC(=O)CC1=C(C(=O)OC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1,0,0.17277628,16179 -263721,CCOC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.047401536,23275 -263745,COc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.18387002,15402 -263756,CC(=O)Nc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.22810805,12448 -263776,O=C(O)c1ccc(-n2cccc2)cc1O,0,0.13391294,19053 -263796,Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2,0,0.3815258,6056 -263797,CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1,0,0.34535825,7158 -263801,c1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1,0,0.24252264,11619 -263816,O=C(O)c1n[nH]c2c1CCCC2,0,0.09466035,21637 -263852,Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1,0,0.57203835,2474 -263855,COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N,0,0.65726316,1489 -263869,c1ccc2c(c1)CNc1ccccc1O2,0,0.37578762,6216 -263877,COc1cccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.1366443,18832 -263894,Cc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.23497191,12003 -263931,COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccco3)n2)cc1,1,0.4563824,4307 -263943,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1,0,0.3307513,7672 -263973,COc1cc(Cl)ccc1S(=O)(=O)n1nc(C)cc1C,0,0.27843887,9790 -263982,COC(=O)C1=C(N)Oc2cc(N(C)C)ccc2C1c1ccccc1OC,1,0.59642154,2190 -264020,C/C(Cl)=C/Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.36516914,6545 -264047,Cc1ccc2c(c1)N(CC(=O)c1cccc(Cl)c1)C(=O)C(C)O2,0,0.38947183,5851 -264099,CCn1nnnc1SCC(=O)N1CCOCC1,0,0.07912333,22381 -264133,CCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.16166757,17017 -264168,CCC(C)n1[nH]c(=O)cc1N,0,0.073704846,22627 -264169,Cc1cc(C)c2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1,0,0.19380929,14657 -264172,CC(=O)c1ccc2c3c(cccc13)C(=O)N(c1c(C)nn(C)c1C)C2=O,0,0.62572145,1843 -264174,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1,0,0.75412536,714 -264177,C=CCN1CCN(C(c2cc(OC)ccc2OC)c2nnnn2CC2CCCO2)CC1,0,0.08413624,22172 -264182,CC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.18385004,15404 -264187,CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1,0,0.57780975,2398 -264188,Cc1ccc(CNC(=O)C2CCCCC2C(=O)O)cc1,0,0.15744065,17308 -264212,COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2)CC1,0,0.3125312,8370 -264213,O=c1[nH]c2ccccc2n1CCCOc1ccccc1,0,0.3024172,8777 -264218,c1ccc2sc(N3CCN(Cc4nnnn4CC4CCCO4)CC3)nc2c1,0,0.21651487,13145 -264224,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccc(C)o1,0,0.17917678,15730 -264227,COc1ccc(CNCCNC(=O)c2ccco2)c(OC)c1OC,0,0.23471954,12020 -264266,CCCOC(=O)Nc1nc2ccccc2o1,0,0.21394946,13306 -264269,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O,0,0.19990389,14232 -264271,C=CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.28792372,9368 -264272,COc1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.23599586,11950 -264281,CCOC(=O)c1csc(NC(=O)CSc2nnc(C3CC3)n2C)n1,0,0.13533634,18931 -264288,CC(=O)Nc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.20931484,13627 -264297,O=C(O)C1CC(c2ccccc2F)=NO1,0,0.33662152,7448 -264304,O=C(CN1CCOCC1)Nc1cccc(Cl)c1Cl,0,0.17130497,16301 -264311,CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C,0,0.34312496,7233 -264365,CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1,0,0.19603147,14492 -264377,O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCOCC1,0,0.22923158,12388 -264379,CCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C,0,0.25474846,10953 -264393,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1ccccc1,0,0.2204126,12923 -264397,COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)NCc3ccccc3)cc2c1,0,0.26390752,10472 -264410,CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12,0,0.4871208,3734 -264413,O=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCCC2,0,0.5123546,3307 -264414,CC1(c2ccc3noc(-c4ccccc4)c3c2)OCCO1,0,0.4496243,4450 -264431,COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O,0,0.30840203,8538 -264461,Cc1cnc(C(=O)Nc2ccc(-n3cnnn3)cc2)cn1,0,0.15199073,17689 -264478,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC,0,0.17685108,15885 -264498,CCc1cc(C(=O)c2ccccc2OC)c(N)s1,0,0.49585176,3574 -264507,CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl,0,0.50963235,3357 -264552,Cc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1,1,0.38721362,5902 -264596,CC(C)C1CC(c2csc(N)n2)CCO1,0,0.20565002,13873 -264603,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2)c1,0,0.27280876,10064 -264605,CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O,0,0.30753413,8580 -264612,CCCn1c(SCC(=O)Nc2ccccc2CC)nnc1C(C)C,0,0.12524377,19702 -264613,O=C(NCC1CCCO1)c1ccc(N2CCCCC2)nc1,0,0.16105923,17069 -264621,COCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.06831794,22808 -264622,COc1ccc(CC(C(=O)Nc2cc(C)ccc2C)/C(N)=N/O)cc1,0,0.23088591,12274 -264632,O=C(c1ccco1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1,0,0.22989501,12350 -264644,CCS(=O)(=O)c1ccc(O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.22487289,12652 -264660,COCCn1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1,0,0.15947846,17172 -264685,Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1,0,0.06726428,22834 -264699,COc1ccc(N2C(=O)C(Cl)=C(N(CCO)Cc3ccccc3)C2=O)cc1,0,0.5029916,3455 -264706,CC(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10817363,20851 -264757,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.13338633,19095 -264770,CCOc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.3223173,7970 -264785,COCCNC(=O)C(c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.10196822,21238 -264794,Cc1ccc(N)cc1-n1c(C)ccc1C,0,0.4610669,4221 -264826,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21,0,0.17677218,15890 -264829,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2C(C)(C)C)CC1,0,0.28150204,9646 -264836,CCCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19116294,14853 -264857,COc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.18427108,15372 -264882,CCOC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.20530882,13895 -264893,Cc1cccnc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.48139942,3850 -264902,CCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1,0,0.15643845,17378 -264911,COc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC,0,0.29628846,9027 -264925,COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1,0,0.7454279,768 -264935,CCOc1ccccc1OCC(=O)Nc1nnc(COC)s1,0,0.14027002,18539 -264955,CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)CC)cc21,0,0.13844569,18682 -264960,O=C(O)CNC(=O)c1ccccc1NC(=O)c1ccco1,0,0.14018327,18548 -264972,Cc1cccc(C)c1OCC(=O)Nc1ncn[nH]1,0,0.14403512,18285 -264973,COC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.11850476,20194 -265004,CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1,0,0.08409712,22174 -265007,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.058892697,23064 -265012,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21,0,0.10901658,20805 -265024,Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C,0,0.26040056,10659 -265029,Cc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)c(C)c1,0,0.10990765,20736 -265056,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O,0,0.1662013,16671 -265065,CC(C)=C(C#N)c1nc2ccccc2s1,0,0.42209363,5047 -265073,CCCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.1004662,21338 -265085,Cc1ccc(-c2nsc3c(N4CCC(C(N)=O)CC4)ncnc23)cc1,0,0.4241776,5007 -265093,COc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1,0,0.20229574,14079 -265117,COc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)O)cc1,0,0.17204997,16237 -265126,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccccc3)nc2n1,0,0.33430654,7536 -265236,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C,0,0.23804976,11842 -265250,CC(NC(=O)CSc1ncccn1)c1ccccc1,0,0.101167016,21278 -265263,COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.31271186,8364 -265275,CCOC(=O)C(C(C)=O)c1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.43943188,4672 -265301,Cc1cc(C)cc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.1052168,21056 -265309,CS(=O)(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1,0,0.07429225,22601 -265327,CC(C)C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.12522581,19705 -265342,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,0,0.2292488,12386 -265344,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.16578577,16701 -265350,Cc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.087620124,22013 -265358,COc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OC,0,0.35820886,6739 -265363,CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.18649882,15196 -265394,CCC(C)(C)NC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.11423984,20474 -265406,Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C,0,0.3321777,7616 -265414,Cc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C,0,0.13651684,18844 -265419,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1)NCc1ccco1,0,0.08989195,21900 -265431,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.14662108,18092 -265434,COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)C(C)(C)C)cc1,0,0.4656724,4136 -265453,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)C(C)(C)O2,0,0.1766628,15896 -265502,CN1CCN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC1,0,0.1444544,18251 -265533,COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccc(C)cc2)CC1,0,0.124099776,19784 -265547,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.116044626,20345 -265551,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C,0,0.53806573,2934 -265569,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1,0,0.19942048,14276 -265581,Cc1ccc2nc(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)[nH]c2c1,0,0.66956323,1356 -265584,Cc1ccc(-c2nnc(N(C)C(=O)c3ccccn3)s2)cn1,0,0.3555136,6832 -265592,COCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20362909,13995 -265621,COc1ccc(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)cc1,0,0.20488335,13922 -265630,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C,0,0.34145966,7287 -265642,COc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(c3ncccn3)CC2)cc1OC,0,0.22563992,12590 -265651,COc1cccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1,0,0.09960687,21389 -265722,O=C(O)/C(=C1/OC(=O)c2ccccc21)c1ccccc1,0,0.3301183,7693 -265739,COc1ccc(Nc2nc(N)nc(CN3CCOCC3)n2)cc1,0,0.36848387,6440 -265740,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1,0,0.48528367,3775 -265756,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.09714303,21508 -265780,CCOC(=O)CCC(NC(=O)c1cncc(O)c1)C(=O)OCC,0,0.13721743,18784 -265786,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1,0,0.4157774,5190 -265792,Cc1[nH]nc2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.36019447,6681 -265798,O=C(NCCNC(=O)c1ccco1)c1cccc(F)c1,0,0.1323285,19166 -265829,Cc1ccc(C)c(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1,0,0.48623917,3757 -265842,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.14488462,18211 -265855,CCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.07596671,22519 -265872,CC(=O)Nc1ccccc1C(=O)N1CC(C)OC(C)C1,0,0.11495371,20422 -265902,O=C1c2ccccc2C(=O)N1CNc1ccccc1,0,0.30125135,8827 -265909,CCN1C(=O)C2C(c3cccc(F)c3)NC(C)(C(=O)OC)C2C1=O,0,0.07407705,22611 -265910,COCC(=O)N(C)c1nnc(-c2cnccn2)s1,0,0.1848238,15329 -265942,COc1ccc(OCCn2c(=N)n(CCO)c3ccccc32)cc1,0,0.5541736,2705 -265947,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccc(Br)cn1,0,0.4802553,3871 -265962,CCCNC(=O)CSc1nnc(-c2ccco2)n1C,0,0.06291069,22969 -265963,COc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.14991766,17846 -265969,Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.46983317,4074 -265975,CC1CCc2c(sc3ncn4c(SCC(=O)NCc5ccco5)nnc4c23)C1,0,0.14793983,17991 -266015,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)CC(C)C,0,0.27701932,9854 -266039,COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1,0,0.25542486,10921 -266082,CCN(CC)C(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.1892257,14990 -266084,N#CCCCCn1c(-c2cncs2)nc2ccccc21,0,0.273825,10009 -266087,CC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.10787091,20874 -266089,CCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1,0,0.16754057,16571 -266095,CCCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.2799666,9715 -266099,COc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.5468627,2811 -266102,CCOc1ccc(N=C2SC(C(=O)O)CC(=O)N2C)cc1,0,0.1685531,16495 -266103,Cc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NCc4ccco4)nc32)cc1,0,0.22158626,12857 -266140,COc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1,0,0.29891923,8912 -266180,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1,0,0.23659062,11910 -266222,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C,0,0.54436463,2848 -266262,C/C=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24014701,11735 -266265,CCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.1171238,20277 -266274,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.20765251,13757 -266287,COc1cc(C(=O)OC(C)CN2CCCC2)cc(OC)c1OC,0,0.24633016,11399 -266310,O=C(CC1(O)C(=O)Nc2ccccc21)c1cccnc1,0,0.21422882,13286 -266325,CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.25522187,10932 -266327,Nc1ccc(CCc2nc3ccccc3o2)cc1,0,0.47736907,3928 -266328,CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1,0,0.047938015,23268 -266340,CCOC(=O)c1sc2ncn(C(C)C(=O)OCC)c(=O)c2c1C,0,0.20426771,13953 -266341,CC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1,0,0.106858276,20954 -266391,CCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.25018024,11199 -266397,Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.3814911,6057 -266400,COc1cc(C(=O)NC2CC3CCCC(C2)N3C2CC2)cc(OC)c1OC,0,0.22912543,12391 -266409,CCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C,0,0.24692714,11358 -266427,COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC,0,0.27297938,10053 -266430,Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2CC2CCCO2)c(C)c1,0,0.113183245,20525 -266432,O=C(Nc1ccccc1Cl)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.12548977,19676 -266439,COC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OC)cc1,0,0.13757767,18751 -266442,CCN(CC)C(=O)C(C)OC(=O)COc1ccc(Cl)cc1C,0,0.18684909,15171 -266457,CCN1CCN(CCC(=O)Nc2ccccc2OC)CC1,0,0.19371668,14664 -266469,CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C,0,0.2772931,9842 -266480,CCn1c(COc2ccccc2OC)nnc1SCC#N,0,0.19836882,14352 -266483,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.11757005,20246 -266490,COC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.19879796,14322 -266493,Cc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12,0,0.18464667,15338 -266497,COc1ccc(C(O)CNc2ccc(C)cc2)cc1,0,0.41395715,5224 -266527,CCc1ccc(CCC(=O)Nc2nccs2)o1,0,0.27137333,10137 -266569,CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1,0,0.40365562,5483 -266581,Cc1cc(C)c2c(=O)[nH]n(C(C)C)c2n1,0,0.24899098,11249 -266598,CCCCc1ccc(-c2ccc(C)cc2O)nc1,0,0.5135606,3291 -266607,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.18685022,15170 -266613,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.15154262,17722 -266616,CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1C,0,0.1642967,16809 -266621,Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.07568005,22530 -266634,CCCc1nnc(NC(=O)CN2CCOCC2)s1,0,0.09591762,21571 -266652,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1,0,0.14781705,18005 -266673,N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1,0,0.23564528,11972 -266676,Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C,1,0.669808,1355 -266694,COc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1OC,0,0.24686648,11360 -266707,COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.23828147,11828 -266742,CCCc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.18648483,15200 -266764,CCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N,1,0.4580976,4280 -266765,COCCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1,0,0.13389784,19055 -266775,Cc1csc(NC(=O)c2ccccc2C(=O)O)n1,0,0.13551581,18919 -266785,COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)cc1,0,0.21591263,13189 -266824,Cc1ccc2[nH]c(=O)c(-c3nc4c(C)cccn4c3NCc3ccco3)cc2c1,0,0.7537967,715 -266831,CC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O,0,0.38355896,5999 -266836,CCS(=O)(=O)c1nc(NC(C)=O)n[nH]1,0,0.26011017,10670 -266851,CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.15512352,17480 -266857,Cc1c(C#N)c2ccccc2n1CC(=O)O,0,0.2552214,10933 -266864,CCC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14960806,17871 -266870,N#CCSc1nnc(CNc2cccc(Cl)c2)o1,0,0.2931477,9163 -266900,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.12939857,19413 -266904,Cc1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.14103146,18487 -266913,COc1ccc2oc(=O)c(C(=O)N3CCc4ccccc43)cc2c1,0,0.39100927,5809 -266916,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1,0,0.166765,16620 -266929,Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.19624051,14482 -266932,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1,0,0.24127659,11675 -266945,C#CCNc1c(C)c(C)nc2ncnn12,0,0.20591308,13856 -266967,CCN=C1SC(C(N)=O)CC(=O)N1CC,0,0.09835581,21453 -266969,CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1,0,0.50277483,3461 -266994,CCOC(=O)Cc1csc(NC(=O)CSc2nc3cccnc3n2CC)n1,0,0.18655194,15193 -266998,CCC(C)(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.21209332,13434 -267072,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3ccccc3)CC2)cc1,0,0.18380283,15408 -267075,CCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18941829,14977 -267077,CCOC(=O)c1cc2occc2n1CC(=O)N1CCCc2ccccc21,0,0.26231828,10557 -267085,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1C,0,0.17155431,16275 -267091,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.15005426,17835 -267092,COCCn1c(SCC#N)nnc1-c1ccccc1O,0,0.21992013,12951 -267099,CCCCCCOc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.31777164,8165 -267129,CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1,0,0.18177004,15563 -267164,Clc1cccc(Cl)c1Cn1nnc(-c2cccs2)n1,0,0.4497147,4449 -267166,COC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1,0,0.13029604,19332 -267175,CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,0,0.36990258,6394 -267188,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cc1,0,0.22842115,12433 -267201,O=C(COc1ccc(Cl)cc1Cl)NC1CCSC1=O,0,0.15049344,17800 -267234,CCOc1cccc(NC(=O)CSc2nncn2N)c1,0,0.13499282,18968 -267238,Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.25389066,11013 -267254,CCc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1,0,0.16623959,16665 -267268,Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.26321107,10517 -267270,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1,0,0.20219208,14086 -267271,O=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.145242,18189 -267276,O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.22078352,12903 -267299,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2O)cc1,0,0.46507165,4149 -267326,CC(=O)Nc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.23863924,11807 -267353,CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.23104484,12259 -267360,COc1cccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc12,0,0.3059143,8641 -267377,COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1,0,0.4180356,5142 -267402,O=C(c1ccccc1)N1CCN(C2CCCCCC2)CC1,0,0.17499273,16021 -267409,CCOc1ccc(CC2S/C(=N/c3ccccn3)NC2=O)cc1,0,0.48226556,3830 -267415,CN1CCN(C(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)CC1,0,0.13654704,18839 -267419,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2,0,0.6430094,1644 -267450,O=C(NCc1ccccc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.30842674,8535 -267458,Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1,0,0.15161514,17718 -267462,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1,0,0.19536369,14544 -267507,Clc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1,0,0.7457542,765 -267515,c1cncc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1,0,0.71042204,1015 -267521,Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.77086383,607 -267529,CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.15481809,17498 -267546,CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Br)cnc21,0,0.4694437,4081 -267550,Cc1ccc(Cl)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1F,0,0.500965,3491 -267551,CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC)ccc1CC2,0,0.37771374,6182 -267554,CCOC(=O)CC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.7200492,940 -267567,C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.14286043,18359 -267577,C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F,0,0.14102419,18488 -267589,Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12,1,0.64084655,1672 -267602,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)CC1,0,0.19524242,14554 -267622,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21,0,0.59498554,2208 -267650,O=C1[C@H](Cc2ccccc2)NCC=CC[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1,0,0.6786789,1284 -267663,CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.6964108,1139 -267668,CCOC(=O)[C@]12Cc3cc(N(C)C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.4759695,3955 -267747,O=C(O)c1ccccc1C(=O)OCCc1cc2ccccc2c(=O)o1,0,0.24388693,11531 -267757,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1,0,0.7287604,874 -267767,CCOP(=O)(OCC)c1ccc2c(c1)C(=O)c1ccccc1CC2,0,0.46452275,4162 -267777,CC(=O)NC(c1cc(Cl)c2ccccc2c1O)C(C)C,0,0.35506627,6845 -267778,CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1OC,0,0.6824945,1252 -267779,CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C,0,0.45656323,4301 -267810,COc1ccccc1-c1oc2ccccc2c1C#CC(C)(C)O,0,0.7275678,881 -267823,NC(=O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.21627432,13169 -267837,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccccc4OC)ccc3n2C)c1,0,0.834322,307 -267844,COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc(OC)c1,0,0.677507,1296 -267846,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cccc5[nH]ccc45)cc23)cc1,0,0.81003696,416 -267851,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)nc4)cc23)c1,0,0.7084903,1035 -267861,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OC)cc2F)c1,0,0.84534764,261 -267868,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC(C)(C)O)c1,0,0.84035856,283 -267875,COc1cc2cc(CCCOC(=O)c3ccc(Br)cc3)oc(=O)c2cc1OC,0,0.61496955,1971 -267882,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccc(F)cc1,0,0.44621617,4527 -267892,CCOC(=O)c1ccc(-c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1F,0,0.83476776,305 -267901,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)N1CCOCC1,0,0.39456752,5721 -267905,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2cccs2)c1,0,0.7601019,675 -267912,COc1cccc(-c2ncc3ccccc3c2COC(=O)N(C)C)c1,0,0.6246192,1860 -267924,O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)c1,0,0.7520488,726 -267940,COc1cc2c(C#CCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,1,0.6971706,1127 -267959,COc1cc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc(OC)c1OC,1,0.581434,2350 -267964,COc1cc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc(OC)c1OC,0,0.5845194,2315 -267967,COc1ccc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc1,0,0.43680033,4733 -267969,COc1cc2cc(C(C)(C)O)oc(=O)c2cc1OC,0,0.48486832,3781 -267983,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(SC)cc4)ccc3n2C)c1,0,0.8814465,139 -267989,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cc(F)cc(OC)c4)cc23)cc1,0,0.75734997,694 -267996,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1,0,0.88267463,134 -268001,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)c(F)c4)cc23)cc1,0,0.7719613,602 -268006,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1[nH]cnc1C(N)=O,0,0.42841065,4921 -268015,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.504671,3431 -268069,Cc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.4715996,4034 -268075,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.1062277,20990 -268078,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.09048279,21859 -268086,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.1384238,18688 -268108,CCCCN1CC(=O)N2[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.1513938,17734 -268114,CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.12983102,19376 -268123,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.11042554,20705 -268128,CCCCN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.25839198,10753 -268129,CN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.31109875,8427 -268134,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.627024,1831 -268147,C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.6661231,1404 -268152,O=C(NC(Cc1ccccc1)C(=O)O)C1CCCCC1,0,0.13579847,18902 -268162,CCCNC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(C#N)cc1,0,0.14957002,17876 -268167,CCCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1ccc(C#N)cc1,0,0.14557889,18154 -268170,CCCNC(=O)C(Cc1ccc(Br)cc1)NC(=O)c1ccc(C#N)cc1,0,0.17614225,15936 -268173,CCCNC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#N)cc1,0,0.20235299,14077 -268177,CCCNC(=O)C(CC)NC(=O)c1ccc(C#N)cc1,0,0.09342875,21710 -268180,CCCNC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1,0,0.1896234,14969 -268186,CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.40588975,5425 -268239,CCCCCCCCOc1ccc(C(=O)O)cc1,0,0.5367512,2950 -268241,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.14691572,18075 -268244,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.16270423,16940 -268246,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.19147168,14827 -268251,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.23260856,12160 -268253,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.25703946,10836 -268256,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.116586335,20310 -268257,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.12814191,19492 -268270,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.19523735,14555 -268285,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.08718236,22035 -268289,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccccc1,0,0.16857734,16493 -268307,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.2218779,12836 -268322,CCC(CO)Oc1cc(NC(=O)c2cccc(F)c2)c2ncn(C(C)C)c2c1,0,0.59706265,2183 -268324,CCC(CO)Oc1cc(NC(=O)c2ccc(C)cc2)c2ncn(C(C)C)c2c1,0,0.47084033,4054 -268351,CCC(CO)Oc1cc(NCc2cccc(OC)c2)c2ncn(C(C)C)c2c1,0,0.5932566,2221 -268362,CCC(CO)Oc1cc(NCc2ccc(C(C)(C)C)cc2)c2ncn(C(C)C)c2c1,0,0.84650517,257 -268365,COc1ccc(Cc2cc(NCc3ccccc3)c3ncn(C(C)C)c3c2)cc1,0,0.83358264,312 -268394,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1,0,0.13561311,18913 -268412,O=C(Nc1ncn[nH]1)c1cccc(F)c1,0,0.14043775,18528 -268431,NC(=O)c1ccnc2c(O)cccc12,0,0.33386433,7551 -268448,CC(C)n1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.13705441,18796 -268457,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.3411469,7299 -268471,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,0,0.6136662,1985 -268481,O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.7092994,1027 -268485,O=C1C=C(c2ccc(C(=O)O)c(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.393294,5748 -268492,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1OC,0,0.5509864,2740 -268503,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(=O)O)cc3)C2)cc1OC,0,0.2638916,10474 -268518,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3O)C2)cc1OC,0,0.6024809,2115 -268542,COc1ccccc1C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1,0,0.72635794,888 -268566,CC1(C)CC(=O)C=C(c2cccc(O)c2)C1=O,0,0.2901964,9274 -268591,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1,0,0.41515645,5200 -268609,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.14412665,18274 -268623,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.16565043,16718 -268632,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.21306568,13367 -268633,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(C#N)c1)C2,0,0.19400144,14641 -268646,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.11736418,20265 -268664,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.18547207,15277 -268667,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)[C@H](C)NC(=O)[C@@]12C,0,0.14497112,18205 -268668,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)[C@H](C)NC(=O)[C@@]12C,0,0.21984039,12955 -268671,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C,0,0.16978827,16409 -268675,COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CNC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.23707777,11887 -268691,Cc1ccc(N)c([N+](=O)[O-])c1,0,0.24424659,11508 -268694,C=C(C)[C@H]1CC=C(C)C(=O)C1,0,0.31223086,8380 -268697,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,0,0.34380364,7204 -268699,CC(C#N)CCC#N,0,0.23256618,12163 -268736,BrCC(Br)C1CCC(Br)C(Br)C1,0,0.35223052,6932 -268742,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,0,0.37863135,6148 -268748,CC(CCl)OC(C)CCl,0,0.28319928,9576 -268764,Nc1ccc([N+](=O)[O-])cc1,0,0.26741454,10301 -268771,COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.15498555,17491 -268773,COc1cccc(C2=CC(=O)CC(C)(C)C2)c1OC,0,0.24563828,11433 -268781,COc1cccc(OC)c1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.124478556,19746 -268787,CC1(C)CC(=O)C=C(c2ccc(OC(F)(F)F)cc2)C1,0,0.17874423,15757 -268799,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.6337789,1753 -268823,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c(F)c3)C2)cc1,0,0.69181424,1180 -268827,CCc1ccccc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,0,0.53118306,3023 -268844,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1,1,0.7774072,575 -268899,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.7201532,939 -268932,COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.1636309,16858 -268943,COc1ccc(CN(C)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1OC,0,0.13409764,19037 -268950,COCCCNC(=O)Cn1ccc(N)nc1=O,0,0.0740589,22613 -268968,COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]13C,0,0.31352466,8318 -268970,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.22661315,12535 -268989,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O,0,0.60763335,2052 -269017,CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O,0,0.5091316,3365 -269018,CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O,0,0.5091316,3366 -269021,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@@H]1O,0,0.5320645,3015 -269028,C/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O,0,0.40859717,5358 -269041,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C[C@H](O)[C@@H]2C,0,0.23707841,11886 -269057,COc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1,0,0.20228277,14082 -269070,NC(=O)C1CCN(c2nc(-c3cccc(N)c3)cs2)CC1,0,0.22599517,12566 -269082,CCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10630396,20984 -269086,O=C(O)c1cccc2[nH]c(C(F)(F)F)nc12,0,0.15268205,17637 -269144,CC(C)(C)c1nc(SCC(=O)NCc2ccco2)c2ccccc2n1,0,0.5880663,2284 -269158,COC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.12324603,19846 -269159,Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1,0,0.11817725,20213 -269209,CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(C)cc12,0,0.41088837,5293 -269212,CC1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1,0,0.3171645,8181 -269221,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1,0,0.14631188,18110 -269239,CCCn1c2c(c(O)c(C(=O)Nc3ccc(OC)cc3)c1=O)CCCC2,0,0.30313718,8748 -269254,Cc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1,0,0.415914,5184 -269256,O=C(COC(=O)c1ccco1)NC1CCCCC1,0,0.12368699,19819 -269267,O=C(O)CCCC(=O)Nc1ccccc1-n1ccnc1,0,0.10336457,21156 -269269,CCCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.13714512,18790 -269280,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1CC(=O)O,0,0.17749617,15849 -269366,CCCOC(=O)CSc1nnc(-c2ccccc2Cl)o1,0,0.20334575,14017 -269376,CCNc1nc(NC(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1,0,0.45301044,4380 -269401,COCc1[nH]nc2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2,0,0.18924545,14987 -269406,COCCSc1nnc(NC(=O)COC)s1,0,0.1087094,20826 -269412,CCOC(=O)c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Cl,0,0.30713177,8597 -269432,O=CN(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.2826064,9602 -269445,O=C(O)CCCC(=O)OCCc1cc2ccccc2c(=O)o1,0,0.13363491,19076 -269449,Fc1ccc2cnc(-c3ccccc3F)cc2c1,1,0.5362672,2957 -269463,COc1cc2cnc(CCO[C@H]3CCCCO3)cc2cc1OC,0,0.43165255,4847 -269477,COc1cc(-c2noc(C)c2C(=O)NCCc2ccccc2)cc(OC)c1OC,0,0.5360823,2965 -269505,Fc1ccccc1-c1cc2cc3c(cc2cn1)OCO3,0,0.649981,1566 -269540,COc1cc2cnc(C3=CCCCC3)cc2cc1OC,0,0.5804224,2367 -269546,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(F)ccc1F,0,0.10638817,20979 -269547,CCOc1ccccc1-n1nnnc1SCC(=O)N1CCCC1=O,0,0.1312976,19252 -269562,Cc1ccc2nc(C)cc(C(=O)NC3CCCCCC3)c2c1,0,0.39374337,5737 -269581,CCN(c1cccc2ccccc12)S(=O)(=O)c1cccs1,0,0.51819056,3202 -269621,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.31167284,8404 -269626,CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.14471208,18231 -269640,Cc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1,0,0.3424851,7257 -269658,CC1CCN(C(=O)CSc2nnc3ccccn23)CC1,0,0.05146373,23210 -269660,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.433588,4802 -269674,CC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.12083648,20021 -269675,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1,0,0.13763866,18744 -269682,O=C(COC(=O)C1=COCCO1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.1427339,18372 -269685,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)c(OC)c1,0,0.18774943,15083 -269706,COc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(OC)c1,0,0.07646275,22494 -269717,COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.12517011,19710 -269720,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)cccc2C)c2ccccc2)cc1,0,0.44069898,4648 -269749,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1,0,0.20176111,14120 -269780,CCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.10066387,21322 -269785,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1cccc(Br)c1,0,0.2186939,13016 -269813,Cc1ccsc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.14814074,17969 -269815,CC(OC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.27319103,10039 -269818,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1,0,0.19402827,14637 -269822,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1,0,0.09584664,21576 -269825,COc1ccccc1C(=O)NC(=O)CSc1nnc2ccccn12,0,0.13192888,19207 -269832,COc1cc(C)ccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.18104693,15615 -269840,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)Nc1ccc(F)c(F)c1F,0,0.17787494,15821 -269857,CCc1cccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)c1,0,0.15103774,17758 -269863,O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.30160722,8815 -269871,Cc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.06308873,22965 -269876,CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.09458175,21649 -269882,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)s1,0,0.26006013,10675 -269890,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.06459617,22923 -269902,COc1ccc(OC)c(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)c1,0,0.20371887,13985 -269906,CC1CCc2c(sc3ncnc(SCC(=O)N(C)C4CCS(=O)(=O)C4)c23)C1,0,0.21679239,13130 -269916,CCCCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.24072167,11709 -269938,Nc1cc(Cl)ccc1C(=O)OCC(=O)NCc1cccs1,0,0.213991,13304 -269948,Cn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.10096912,21292 -269955,Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCN2CCOCC2)o1,0,0.46862957,4092 -269956,CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.03972899,23365 -269957,COc1cccc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.28556886,9473 -269987,CC(=O)NC(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1,0,0.066480815,22867 -269990,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.2220948,12826 -269991,CCCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.15022407,17826 -270008,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O,0,0.03025853,23416 -270011,Cc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.06577853,22888 -270016,CCOc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC,0,0.06085463,23018 -270025,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.16063306,17095 -270034,COc1ccc(C)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.18661484,15189 -270053,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)/C=C/c1ccco1,0,0.23117168,12253 -270054,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)o1,0,0.16882737,16475 -270064,Cc1ccc(NC(=O)COC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.032255422,23408 -270103,c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1,0,0.22160777,12852 -270108,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccco2)c1,0,0.1478291,18003 -270109,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.111561425,20622 -270113,COc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.1992738,14288 -270124,COc1ccc(C(=O)N[C@H](C(=O)NCCCn2nc(C)cc2C)C(C)C)cc1,0,0.065971814,22880 -270127,O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1cccc(C(=O)NC2CC2)c1,0,0.22360119,12729 -270128,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cccc2ccccc12,0,0.290643,9261 -270138,CC(C)n1ncc2c(C(=O)NCCOc3ccccc3F)cc(C3CC3)nc21,0,0.4972664,3558 -270166,CCc1nc2ccccc2c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1C,0,0.38721254,5903 -270178,COc1cccc(/C=C/C(=O)OCC(=O)N2CCCC2)c1OC,0,0.09371801,21696 -270181,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.5024089,3471 -270183,O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)nc1,0,0.15626495,17393 -270187,Cn1ccnc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.07623908,22504 -270194,COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.10758418,20898 -270204,COc1cc(C(C)=O)ccc1OCC(=O)NC(=O)Nc1ccc(C)cc1C,0,0.15402827,17550 -270211,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1cccnc1Cl,0,0.12140163,19987 -270253,COc1cccc(CNC(=O)COC(=O)/C=C/c2ccc(SC)cc2)c1,0,0.28515613,9493 -270257,O=C(COC(=O)Cc1c(F)cccc1Cl)NC(=O)Nc1ccccc1F,0,0.06418374,22937 -270259,Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.12658454,19603 -270285,O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CC1,0,0.20893084,13662 -270315,CC(C)Cn1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.04828359,23263 -270317,CCCN(C(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19474608,14589 -270333,O=C(NN=Cc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.6354906,1734 -270334,COc1ccccc1NC(=O)C/C(N)=N/OCC(=O)Nc1cccc(Cl)c1,0,0.17884488,15753 -270337,CN(C(=O)CNc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.11151023,20627 -270354,N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.09006585,21881 -270358,CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1,0,0.13079628,19291 -270407,O=C(COC(=O)c1cccs1)Nc1ccc(Cl)cn1,0,0.19130601,14844 -270409,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2N)no1,0,0.07880681,22393 -270422,O=C(CN1C(=O)NC(c2ccc(F)cc2)C1=O)NC1CCCCC1,0,0.12602691,19631 -270424,CCCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12341906,19840 -270427,COc1ccccc1OCC(=O)NC1CCCCCCC1,0,0.089769274,21906 -270496,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.06697762,22850 -270500,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.14003064,18568 -270513,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.30953604,8497 -270514,Cc1cccc(C)c1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.1581261,17253 -270519,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.15601213,17412 -270521,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.101661384,21253 -270534,CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.058281776,23076 -270544,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.17305759,16161 -270547,COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.19773853,14378 -270577,Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.32777566,7763 -270579,Cc1csc(=O)n1CCC(=O)NCc1ccc(F)cc1,0,0.1270783,19563 -270597,COc1cc2c(cc1OC)CN(C(=O)CSc1ccccc1C)CC2,0,0.44025287,4653 -270603,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(=O)[nH]n2)c1,0,0.19418292,14626 -270605,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCC(C)CC1,0,0.11905352,20155 -270613,COCCCNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.06414597,22939 -270627,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C,0,0.28195095,9624 -270650,Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)c3ccccc3n2)cc1,0,0.86883074,170 -270652,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1,0,0.2028275,14048 -270653,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.05783228,23085 -270655,COc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.18575391,15260 -270656,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(F)cc1,0,0.20404036,13972 -270696,CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.15026745,17821 -270708,COc1ccc(CCC(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.058730107,23068 -270742,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.09689216,21526 -270752,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1OC,0,0.1524736,17657 -270753,N#Cc1ccc(CN2CCN(C(=O)C3CC(=O)N(c4ccccc4F)C3)CC2)cc1,0,0.11055222,20691 -270754,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccccc1C(F)(F)F,0,0.26988283,10209 -270756,CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.0979904,21474 -270757,CSc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2=O)c1,0,0.15875618,17214 -270758,COc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)c1,0,0.10980536,20741 -270771,C=CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.26237425,10554 -270781,Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.08434944,22168 -270791,Cn1cnnc1SCC(=O)NCCC1=CCCCC1,0,0.10082912,21306 -270820,CCOc1ccccc1N1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O,0,0.071305946,22709 -270826,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O,0,0.31614423,8226 -270838,COc1ccc(OC)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.15389968,17557 -270844,CC(C(=O)OCC(=O)NC1CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.06614445,22875 -270846,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCC1CCCO1,0,0.08136596,22282 -270857,O=C(CCc1ccccc1)NNC(=O)c1ccncc1,0,0.06763026,22822 -270886,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccco1,0,0.11583598,20368 -270899,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O,0,0.11412787,20479 -270905,COc1cccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.31183565,8398 -270928,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc2c(c1)OCO2,0,0.14642039,18103 -270933,COCC(C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C,0,0.2683039,10266 -270940,CCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccccc1F,0,0.113517754,20511 -270953,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccccc1Cl,0,0.25807402,10777 -270962,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(Cl)c1,0,0.23924634,11782 -270983,Cn1nnnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.33496743,7514 -270985,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(OC(F)F)cc1,0,0.08321011,22215 -270990,O=C1CSc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2N1,0,0.42476085,4998 -271000,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.16801147,16535 -271003,O=C(CCS(=O)(=O)c1ccccc1)NNC(=O)COc1ccc(F)cc1,0,0.19858068,14338 -271006,O=C(OCC(=O)c1ccc[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.07592983,22521 -271010,CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.13855195,18675 -271027,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncnc3sccc23)CC1,0,0.5653149,2549 -271037,Cc1c(NC(=O)C(C)Oc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.1306451,19306 -271039,O=C(CCS(=O)(=O)c1ccccc1)NNC(=O)CSc1ccccc1F,0,0.20411891,13970 -271041,COc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)n1C,0,0.12917447,19431 -271057,O=C(NNC(=O)c1ccccc1Br)c1cnccn1,0,0.14536619,18177 -271060,Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c1,0,0.11217867,20590 -271063,Cc1cccc(C(C)C)c1NC(=O)CSc1ncnc2[nH]ncc12,0,0.49132237,3660 -271082,COc1ccccc1CNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.26700854,10318 -271095,CCOc1ncccc1C(=O)OCC(=O)NCc1ccc(C(=O)OC)cc1,0,0.13400614,19047 -271124,COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CCCC1,0,0.12051412,20041 -271140,Cc1ccc2c(COC(=O)C3CSC4(C)CCC(=O)N34)cc(=O)oc2c1C,0,0.16534105,16740 -271142,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(F)(F)F)c(=O)n(C)c1=O,0,0.18287936,15474 -271149,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC1CCS(=O)(=O)C1,0,0.07313561,22649 -271159,Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)nc(C)c1C,0,0.40334693,5490 -271188,CCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.054922994,23134 -271190,N#Cc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1,0,0.35065773,6977 -271212,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCC1CCCO1,0,0.10282167,21191 -271229,COc1cccc(OC)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13275017,19145 -271254,COc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1OC,0,0.22960149,12368 -271267,CC(C)=CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.19424409,14622 -271278,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NC1CC1,0,0.3896513,5850 -271291,COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)ccc2O)cc1,0,0.2730497,10049 -271309,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.13077845,19294 -271313,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.14956586,17877 -271317,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.045443457,23306 -271324,Cc1ccc(OCC(=O)N2CCCCC2C)c([N+](=O)[O-])n1,0,0.09586591,21574 -271328,O=C(CNC(=O)c1ccccc1F)OC1CCOC1=O,0,0.10033056,21346 -271352,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1,0,0.05670663,23104 -271385,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.18374145,15412 -271386,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.14248294,18386 -271399,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.20206574,14096 -271403,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.26185519,10578 -271416,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.3132934,8332 -271437,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.17703366,15879 -271440,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.18857312,15029 -271444,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.548991,2781 -271456,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,1,0.5051859,3423 -271457,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.5051859,3424 -271460,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.16190024,17003 -271461,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.5051859,3425 -271475,O=C(C[C@H]1C/C=C\CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.075076945,22560 -271478,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.06737197,22828 -271493,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.15335646,17599 -271510,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.28708652,9408 -271549,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.06737197,22829 -271562,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.29949236,8893 -271565,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.11674019,20299 -271568,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.18427186,15371 -271589,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.6003477,2147 -271593,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.25068328,11178 -271597,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.5590295,2641 -271598,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.15650596,17374 -271626,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.13302267,19124 -271632,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.19520128,14561 -271635,C[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.11973578,20103 -271667,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.33109576,7651 -271672,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.703107,1074 -271679,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.7686216,623 -271693,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.16811399,16526 -271702,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.7686216,624 -271711,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.6323908,1772 -271736,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.6003477,2148 -271780,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.4563902,4306 -271791,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.15650596,17375 -271813,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O,0,0.4553727,4329 -271815,CC(C)(O)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,0,0.95786464,10 -271858,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.18915692,14996 -271876,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.29860702,8927 -271892,CCCN1C(=O)C(=O)c2cc(Cl)ccc21,1,0.57454884,2443 -271896,CCCN1C(=O)C(=O)c2cc(C)ccc21,0,0.50205845,3474 -271897,Cc1ccc(Cl)c2c1NC(=O)C2=O,0,0.45316744,4375 -271952,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,0,0.6068337,2064 -271960,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.75363356,717 -271966,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.18413141,15380 -272039,COc1ccc2c(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1,0,0.69970196,1103 -272091,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.1352476,18940 -272106,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.0651901,22902 -272128,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2,0,0.15327565,17604 -272138,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.16738643,16581 -272139,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.16216226,16985 -272146,CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.32372674,7924 -272160,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.0989609,21417 -272166,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.04201414,23348 -272171,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.08180582,22263 -272182,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.05993023,23038 -272209,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.2093927,13619 -272212,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.1339749,19048 -272230,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2,0,0.09759699,21491 -272231,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.18982793,14950 -272290,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.27564308,9908 -272302,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.163237,16899 -272303,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.39495116,5707 -272306,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.45365614,4361 -272322,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.15564488,17435 -272365,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.10308589,21172 -272378,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.15777265,17285 -272379,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.24266551,11611 -272396,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)S(C)(=O)=O,0,0.13280515,19139 -272430,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,1,0.16043183,17102 -272434,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.08628559,22078 -272463,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12625676,19613 -272493,CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1,0,0.19855902,14341 -272519,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.07262474,22660 -272554,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09868779,21437 -272557,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.108077854,20859 -272570,C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5OC(CO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O,0,0.31417584,8296 -272586,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Cc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12566,19657 -272606,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1,0,0.20325439,14030 -272614,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.087068036,22046 -272674,CN1CCC(N(C)C(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)CC1,0,0.28775743,9377 -272689,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.35195974,6938 -272708,O=C(O)CSc1ccccn1,0,0.18754229,15106 -272714,Cc1ccc(S(=O)(=O)N2CC(=NO)C2)cc1,0,0.22466142,12665 -272716,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(C(C)O)nc2ccccc21,0,0.29565576,9056 -272722,O=C(NCCc1ccccc1)C1CCCN1C(=O)NCc1ccccc1,0,0.18993251,14945 -272723,COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC,0,0.2914785,9224 -272732,CCc1cc2c(NCCC(=O)O)nc(C)nc2s1,0,0.35620585,6804 -272741,CCNc1c(N)c(=O)oc2ccccc12,0,0.40314442,5498 -272748,CCOC(=O)c1nn(-c2ccccc2C)c(=O)c(C#N)c1C,0,0.314399,8287 -272749,COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)N1CCOCC1,0,0.14092031,18495 -272771,CCOC(=O)c1cc2occc2n1CC(=O)N1CCOCC1,0,0.058812033,23066 -272796,Oc1ccc2c(c1)oc1cc(O)ccc12,0,0.64262885,1649 -272822,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.09576822,21578 -272829,CCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.4366034,4737 -272839,O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.43722692,4725 -272840,CCCC(c1nnnn1CCC(C)C)N1CCC(C(N)=O)CC1,0,0.097767964,21483 -272849,COc1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1,0,0.30775684,8568 -272851,CCOc1ccc(-c2cn(CCC#N)cn2)cc1,0,0.24376383,11543 -272859,COC(=O)c1nc(-c2ccccc2)n[nH]1,0,0.2016438,14128 -272889,COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.1842266,15374 -272900,O=C1CC(Cc2ccccc2)C(=O)N1c1ccc(Cl)cn1,0,0.19491842,14579 -272903,CNCCC(Oc1ccccc1C)c1ccccc1,0,0.27194014,10107 -272906,[C-]#N,0,0.22440997,12686 -272913,COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.19300616,14716 -272937,CCCN1C2=NCCN2c2ccccc21,0,0.24701606,11353 -272944,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C(C)=O)CC1,0,0.18365312,15417 -272948,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.07925033,22375 -272955,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccnc1,0,0.27637967,9877 -272990,Cc1ccc(S(=O)(=O)NCC(=O)N(CCc2ccccc2)CC(=O)NCc2ccco2)cc1,0,0.14738615,18040 -273004,CCN(CC)c1nc2n(c(=O)n1)CCN2CC,0,0.24488406,11475 -273009,CCC(C)(C)n1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,0,0.15570152,17427 -273016,Cc1nc(N2CCN(C(=O)CCC(=O)O)CC2)c2c(C)c(C)sc2n1,0,0.4238185,5014 -273022,COC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C,0,0.12191949,19956 -273037,CC1CCc2[nH]nc(C(=O)O)c2C1,0,0.14842068,17957 -273050,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1,0,0.40669838,5407 -273084,Cn1ncc(N)c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.1997849,14243 -273140,CCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.21079572,13524 -273162,CN/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21,0,0.6265852,1837 -273166,CC1CCC(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1,0,0.11551938,20387 -273187,COc1ccccc1C(C)NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21686493,13127 -273199,CN(C(=O)CSc1nc2ccccc2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.10955589,20764 -273214,O=C(/C=C/c1cccs1)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.22607309,12563 -273216,O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cc(F)ccc1F,0,0.09942855,21396 -273236,O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1,0,0.08334823,22209 -273241,COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC,0,0.28321287,9574 -273247,Cc1ccccc1C(=O)NC(=S)N(Cc1ccccc1)c1ccccn1,0,0.21998215,12949 -273256,COc1ccc(CNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1,0,0.103836335,21131 -273282,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1,0,0.12950131,19406 -273291,Cc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.12682162,19580 -273314,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(F)cc1,0,0.15473007,17505 -273315,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCc1ccc(Cl)cc1,0,0.23971812,11752 -273336,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.09239695,21761 -273361,CC(OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11161887,20619 -273365,CC(C)c1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.1826944,15488 -273372,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CC1,0,0.15426715,17534 -273389,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1,0,0.5383139,2928 -273394,Cc1cc(NC(=O)COC(=O)c2ccccc2Cl)no1,0,0.113438115,20514 -273402,Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1C,0,0.2579789,10783 -273417,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1,0,0.16254279,16952 -273423,O=S(=O)(NCCN1CCOCC1)c1ccc2ccccc2c1,0,0.20625596,13841 -273435,COc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)c(OC)c1,0,0.31053188,8451 -273441,CC1CC(C)CN(C(=O)COC(=O)/C=C/c2ccco2)C1,0,0.13787618,18725 -273452,O=C(COC(=O)CCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.065762624,22889 -273466,COc1ccc(NC(=O)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.12667868,19591 -273467,O=C(COC(=O)c1cccc(Br)c1)NCc1ccco1,0,0.17659973,15904 -273468,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1F,0,0.16603349,16684 -273472,CC1CC1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14369802,18304 -273484,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Br,0,0.2174903,13093 -273495,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NN2CCOCC2)c1C,0,0.30214557,8790 -273500,COc1ccccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.079152994,22380 -273530,CCOc1ncccc1C(=O)OCC(=O)NCc1ccccc1,0,0.12832524,19483 -273535,CCC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.37297747,6295 -273537,Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n(N)c1=O,0,0.09140727,21813 -273539,COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1,0,0.45103195,4418 -273556,O=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1F,0,0.08156011,22272 -273584,N#CCCN(C(=O)COC(=O)/C=C/c1cccs1)c1ccccc1,0,0.22051144,12915 -273586,O=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.2057273,13870 -273590,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCCC2)n1,0,0.07631955,22500 -273609,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.16620241,16670 -273622,N#Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.24912263,11243 -273623,CC1CCCCC1NC(=O)COc1ccc(C#N)cc1,0,0.12970927,19388 -273624,COc1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.10930085,20791 -273642,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1,0,0.1859686,15242 -273648,N#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F,0,0.1111187,20658 -273665,CC1CC(C)CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1,0,0.048454423,23261 -273674,CC1CN(C(=O)c2ccc([N+](=O)[O-])s2)CC(C)O1,0,0.16529162,16744 -273709,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC,0,0.04516348,23313 -273711,CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCCCC1,0,0.107258834,20925 -273727,N#Cc1ccsc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.18171024,15570 -273753,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1,0,0.13208537,19191 -273765,CN(CC1COc2ccccc2O1)C(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.112248115,20583 -273766,O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1,0,0.114170484,20477 -273767,O=C(CCC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O,0,0.18260863,15496 -273777,O=C(Nc1ccc(Cl)cc1)C1(S(=O)(=O)c2ccccc2)CC1,0,0.2203078,12929 -273786,CC1CN(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)CC(C)O1,0,0.16257364,16951 -273787,COc1cccc(OCC(=O)NCC2CCCO2)c1,0,0.13164511,19224 -273806,O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.4934108,3614 -273810,CC1CCN(C(=O)COC(=O)c2cccs2)CC1,0,0.06822511,22811 -273826,CCc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1,0,0.28094962,9672 -273832,CCOc1ccc(NC(=O)COC(=O)C2CC2C)cc1,0,0.14227639,18399 -273857,COc1cc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc(OC)c1OC,0,0.68652,1220 -273859,CN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.12738147,19544 -273865,CC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.036910247,23384 -273879,O=C(COC(=O)c1cnccn1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.19489886,14584 -273888,O=C(COC(=O)c1cc(Br)ccc1O)NC12CC3CC(CC(C3)C1)C2,0,0.30085546,8846 -273892,CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1,0,0.20996428,13586 -273904,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccccc1,0,0.109547734,20766 -273919,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1,0,0.07612364,22510 -273925,Cc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O,0,0.18776834,15082 -273936,Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1,0,0.2253649,12608 -273941,CC(OC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.25825757,10761 -273942,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnnn2C)cc1,0,0.091718584,21793 -273945,COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)c1,0,0.16484238,16776 -273949,COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.089323334,21933 -273996,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12701473,19568 -274001,CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1)C(C)C,0,0.23487449,12010 -274009,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(F)cc3)c2)CC1,0,0.057686016,23089 -274021,CCCC(C(=O)NNC(=O)c1ccncc1)c1ccccc1,0,0.14222786,18405 -274025,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.116786,20298 -274026,COc1ccc(N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)cc1,0,0.084489025,22162 -274036,N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.1838415,15405 -274038,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.21638577,13157 -274042,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1,0,0.15039654,17810 -274057,COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc(OC)c1OC,0,0.39525372,5699 -274061,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC2CCCC2)n[nH]1,0,0.22328095,12744 -274090,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.34858003,7044 -274109,COc1ccc(CCNC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.21997681,12950 -274110,Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.02799586,23421 -274122,O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.107996196,20864 -274125,O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl,0,0.24871123,11262 -274142,O=C(CCCOc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16909339,16453 -274149,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)cc1Cl,0,0.44486544,4546 -274152,NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.11956304,20116 -274154,COc1ccccc1N1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.18597563,15241 -274164,COc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.26030618,10663 -274167,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.06347464,22958 -274170,O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20608321,13849 -274177,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1,0,0.09197532,21783 -274185,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.102986015,21180 -274190,CCCCc1ccc(NC(=O)Cn2c(=O)c(N3CCCCC3)c(N)n(C)c2=O)cc1,0,0.20459856,13936 -274193,COc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O,0,0.158083,17255 -274199,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.26053524,10646 -274202,Cc1ccc(SCC(=O)NC(=O)c2ccccc2Br)c(C)c1,0,0.29540208,9068 -274205,CSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.13432583,19012 -274227,COc1ccc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.17183052,16252 -274229,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)C1CCCCC1,0,0.096371025,21549 -274260,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1[N+](=O)[O-],0,0.048978187,23252 -274275,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccccc1,0,0.18768838,15091 -274277,CC1CCCC(NC(=O)COC(=O)CCC(=O)c2cccs2)C1C,0,0.06385968,22950 -274278,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1[N+](=O)[O-],0,0.18949403,14972 -274298,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.115130916,20411 -274317,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(Br)cc1F,0,0.25981057,10689 -274339,COc1ccccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.046833206,23284 -274362,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.15632233,17387 -274363,COc1ccccc1OCCNC(=O)CCS(=O)(=O)c1ccccc1,0,0.13378403,19065 -274364,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccsc1,0,0.12480323,19731 -274382,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.0987725,21431 -274386,CC(=O)NCCc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.22986655,12353 -274404,CN(CC(=O)NCc1ccco1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.15553494,17445 -274406,CCC(=O)N(c1nnc(SCC(=O)c2ccc[nH]2)s1)C1CC1,0,0.120661326,20033 -274411,CC(Oc1ccc(Cl)cc1C(N)=O)C(=O)N1CCc2ccccc21,0,0.32851413,7740 -274418,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.47700685,3935 -274423,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.10752798,20901 -274431,O=C(NC1CC1)c1cccc(NC(=O)c2cnn(-c3ccccc3)n2)c1,0,0.1905255,14903 -274433,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)s2)c1,0,0.10938353,20781 -274435,O=C(CSc1nc2ccccc2o1)NC1CCS(=O)(=O)C1,0,0.1033503,21160 -274437,O=C(CCNC(=O)c1ccccc1)NN=Cc1ccc(Br)o1,0,0.12516163,19712 -274438,CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)c(F)c1,0,0.24685027,11361 -274466,CC(NC(=O)COC(=O)c1ccccc1O)C1CC2CCC1C2,0,0.18013594,15683 -274467,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccccc2Cl)c1)N1CCOCC1,0,0.27947703,9742 -274480,Cc1ccccc1C(C)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.27256516,10081 -274483,CC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Cl)cc1,0,0.20717601,13781 -274488,CC(=O)c1cccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1,0,0.106241986,20986 -274503,Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)NCc2ccccc2F)cc1,0,0.24211156,11640 -274511,O=C(CSc1nnnn1-c1cccc(F)c1)NC1CC1,0,0.123058625,19865 -274533,CCOc1ccccc1/C=C/C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.43007603,4882 -274540,CCc1sc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.40774527,5380 -274542,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N,0,0.22634426,12551 -274544,Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.38369855,5996 -274556,CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.09035214,21868 -274558,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NC1CC1,0,0.096600085,21536 -274564,CC1CC(OC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)C(=O)O1,0,0.42971098,4893 -274575,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccco1,0,0.10442891,21104 -274579,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.12954114,19402 -274581,COc1ccc(C(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,0,0.16200991,16993 -274583,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.06258127,22977 -274667,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1CCCCC1,0,0.13494666,18973 -274682,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.081151806,22294 -274705,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1C,0,0.24241646,11624 -274706,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.16629082,16660 -274714,Cc1csc(SC(C)C(=O)Nc2ccc(F)cc2Cl)n1,0,0.3228152,7957 -274731,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccccc12,0,0.32946306,7711 -274749,COc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1OC,0,0.06439257,22932 -274760,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.13527982,18938 -274764,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CC1,0,0.09407683,21675 -274770,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NNC(=O)c1ccc(F)cc1,0,0.13114929,19267 -274785,COc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1Cl,0,0.35402086,6878 -274802,O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cc(-c2cccnc2)nc2ccccc12,0,0.63644004,1727 -274803,CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12538871,19689 -274812,O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13498294,18969 -274814,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.13953507,18609 -274815,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccc2)CC1,1,0.18331854,15440 -274818,O=C(Cc1ccccc1F)NNC(=O)c1cccs1,0,0.1162331,20334 -274832,Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(OC(F)(F)F)cc2)n1,0,0.08689057,22054 -274837,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.16033484,17111 -274842,Cc1noc(C)c1C(=O)OC(C)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.52007145,3169 -274844,Cc1cc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)no1,0,0.25641388,10873 -274851,C=CCn1c(C)cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1C,0,0.42394224,5012 -274875,Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C,0,0.21695508,13123 -274883,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.08734521,22024 -274893,CC(NC(=O)CSc1ncccn1)c1ccc2c(c1)OCO2,0,0.09887846,21423 -274912,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccccc1)C2=O,0,0.07439781,22594 -274918,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1,0,0.20920081,13641 -274929,COc1cccc(C(=O)NCC(=O)OC(C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.11011222,20721 -274930,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2)n1,0,0.12011934,20073 -274935,NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.10600317,21006 -274945,CC1CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC(C)O1,0,0.0929417,21732 -274958,CC(C(=O)OCC(=O)NC1CCCC1)N1C(=O)c2ccccc2C1=O,0,0.058641814,23069 -274979,CC(=O)Nc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1,0,0.14485137,18215 -274985,CC(C)n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.07405998,22612 -274987,Cc1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1C,0,0.19186297,14800 -275002,CSc1ncccc1C(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.20900008,13657 -275008,Cn1c(SCC(=O)NCc2ccco2)nnc1C1CC1,0,0.08504974,22140 -275011,Cc1cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)n1C,0,0.21452482,13265 -275030,Cc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)no1,0,0.36353606,6584 -275035,O=C(COC(=O)C1=COCCO1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.16880643,16476 -275057,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2C)cc1[N+](=O)[O-],0,0.085224256,22133 -275088,O=C(CNC(=O)C1CC1)Nc1ccc(F)c(F)c1F,0,0.101449914,21257 -275095,Cc1cccc(NC(=O)CNC(=O)CSc2ncccn2)c1C,0,0.08544141,22118 -275126,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C,0,0.480314,3868 -275131,CC(Sc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21736515,13100 -275136,Cc1csc(SCC(=O)NC2CCS(=O)(=O)C2)n1,0,0.08177365,22265 -275147,O=C(NCc1ccco1)c1cc(S(=O)(=O)NC2CC2)ccc1Br,0,0.14760147,18022 -275150,Cc1ccc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.1490134,17923 -275152,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C,0,0.22145529,12866 -275158,O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1ccc(F)cc1,0,0.06105207,23015 -275195,CCc1sc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1C,0,0.19291578,14721 -275202,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)cc1S(N)(=O)=O,0,0.12267683,19894 -275226,CCOC(=O)C1CCCN(C(=O)c2ccc3ncsc3c2)C1,0,0.09040271,21866 -275252,Cn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,0,0.07712104,22466 -275269,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(C)CC2)cc1,0,0.6181035,1942 -275283,N#Cc1cccc(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.06920585,22777 -275286,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCCCC1,0,0.124162495,19777 -275293,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(F)cc1,0,0.14128664,18469 -275296,CCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.13961163,18604 -275298,COc1ccccc1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.10877475,20820 -275303,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCOCC1,0,0.13771866,18736 -275309,CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1,0,0.38765252,5894 -275311,N#Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1,0,0.10356698,21147 -275316,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCCC2)c1,0,0.24318136,11582 -275345,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.17916967,15732 -275358,CCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O,0,0.072847456,22654 -275359,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.1305278,19315 -275382,O=C(Cn1c(=O)cnc2ccccc21)Nc1cc(Cl)ccc1N1CCOCC1,0,0.33086723,7668 -275387,Nn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1C1CC1,0,0.11580415,20370 -275390,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Br)cc1,0,0.11632607,20328 -275392,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.228199,12442 -275396,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c2ccccc2N1,0,0.18362477,15420 -275411,O=C(COC(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.2713434,10140 -275415,CC(=O)c1ccc(OCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1,0,0.1817738,15561 -275421,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.4522977,4393 -275425,O=C(Nc1nccs1)C1=COCCO1,0,0.17358181,16119 -275432,NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.19319966,14703 -275433,COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.08970553,21911 -275451,Cc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1NC(=O)c1ccco1,0,0.52552474,3091 -275454,O=C(Cn1nnc(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.21547176,13211 -275459,Cc1ccc(NC(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C,0,0.14161132,18450 -275462,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccccc2Br)o1,0,0.31825605,8140 -275476,COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.120976634,20010 -275480,O=C(COc1cccc(Cl)c1Cl)NC1CC1,0,0.13460442,19002 -275492,CN(CC(=O)Nc1ccc(Cl)cc1F)C1=NS(=O)(=O)c2ccccc21,0,0.31339112,8326 -275505,CC(C)CCN(C(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09572225,21580 -275528,CN(C)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,0,0.20535845,13891 -275529,Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.15667292,17360 -275532,O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1ccc(F)cc1,0,0.403812,5475 -275533,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.05622439,23115 -275537,CC(C)CN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.06853652,22797 -275540,COc1ccc(C2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.09698202,21521 -275542,Cc1c(Cl)cccc1NC(=O)CNC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.16826738,16516 -275543,COc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c(OC)c1,0,0.12259725,19901 -275549,CCc1ccccc1OCC(=O)NCC1COc2ccccc2O1,0,0.19316165,14708 -275557,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.064683974,22920 -275563,CC(OC(=O)C1=COCCO1)C(=O)NC1(C#N)CCCCC1,0,0.12797824,19503 -275585,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)cc1F,0,0.20964044,13603 -275602,Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.2942149,9124 -275626,COc1cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,0,0.18752076,15110 -275631,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,0,0.21092562,13516 -275641,CCN(CC)C(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.07919042,22378 -275645,O=C(CSc1cccc[n+]1[O-])Nc1ccc(Br)cc1Br,0,0.16317412,16905 -275654,N#Cc1ccccc1NC(=O)COC(=O)c1cccs1,0,0.17653169,15910 -275675,CCOc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.15112406,17750 -275677,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.15395328,17554 -275678,Cc1noc(C)c1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.29230377,9191 -275683,Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccccc2F)cc1,0,0.111180104,20652 -275692,CC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C,0,0.4702456,4065 -275695,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10511642,21061 -275696,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1CCCC(C)C1,0,0.037521075,23382 -275705,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1c(C)noc1C,0,0.29606453,9039 -275731,COC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1,0,0.062652804,22975 -275734,COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.2135328,13342 -275748,CCn1nc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1=O,0,0.19782206,14371 -275749,COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.27918878,9757 -275751,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)CC1,0,0.14024791,18542 -275753,COc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.08567799,22107 -275757,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.2699781,10203 -275758,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1,0,0.15022297,17827 -275765,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)cc1,0,0.16412503,16826 -275784,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(F)cc1,0,0.11471579,20440 -275785,Cc1nn(CC(=O)OCC(=O)c2ccccc2)c(C)c1[N+](=O)[O-],0,0.12273386,19888 -275794,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccco2)c1C,0,0.21547577,13210 -275795,Cc1cc(C(=O)NC2CCCCCC2)c2ccccc2n1,0,0.27689475,9858 -275825,COc1ccccc1C(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.17426996,16069 -275830,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC2CCCc3ccccc32)C(C)C)c1,0,0.21485406,13245 -275836,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c1OC,0,0.18844277,15043 -275846,N#Cc1cccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.13207951,19192 -275850,COc1ccc(C)cc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.548698,2788 -275852,Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N(C)C,0,0.05342428,23168 -275854,NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.20426488,13956 -275857,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.12940273,19410 -275858,Cn1nc(C(=O)NNC(=O)c2cccc(Cl)c2)c2ccccc2c1=O,0,0.20905413,13650 -275864,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(C(F)(F)F)c1,0,0.17218831,16226 -275870,Cc1ccc(C(=O)NCC(=O)N2CCCN(C)CC2)cc1C,0,0.07980635,22351 -275888,CCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.21733841,13102 -275892,COc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1O,0,0.18853785,15032 -275893,O=C(O)c1n[nH]c2c1CCCCC2,0,0.10210636,21232 -275895,COc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.17659819,15905 -275902,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.11621267,20336 -275918,CCOc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.20518994,13900 -275931,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1F,0,0.17526434,16002 -275944,N#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.15069996,17781 -275946,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.24285145,11596 -275968,CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1,0,0.045967683,23298 -275981,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1,0,0.46889928,4089 -275982,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccco1,0,0.11089073,20675 -275993,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CCCCCC1,0,0.1572839,17320 -276014,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.13844089,18684 -276021,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl,0,0.14399523,18286 -276029,CC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.28355655,9564 -276033,Nn1c(SCC(=O)NC2CCCCCC2)nnc1C(F)(F)F,0,0.11422723,20475 -276036,CCCCOc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.15820326,17248 -276047,Cc1ccc(NC(=O)COC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.038875952,23370 -276056,Cc1cnc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cn1,0,0.2442444,11509 -276058,COc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1,0,0.36620915,6510 -276090,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)ccc1OC(F)F,0,0.23191349,12208 -276101,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(OC(F)(F)F)cc1,0,0.09911986,21413 -276102,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.25984704,10687 -276118,O=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.06703991,22846 -276119,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)ccc2N2CCOCC2)cc1,0,0.62464756,1857 -276126,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCCCC3)c2)CC(C)O1,0,0.0826435,22235 -276134,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08690451,22053 -276202,O=C(O)CCSc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.06507722,22906 -276221,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1,0,0.23954497,11763 -276230,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10121769,21272 -276233,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.19271006,14733 -276242,O=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)NC(=O)NCc1ccco1,0,0.109696485,20751 -276269,Cc1ccc(NC(=O)CNNC(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.10556543,21027 -276275,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.27571112,9901 -276314,CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CCCCC1,0,0.12643915,19609 -276342,COc1cccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c1,0,0.22734557,12487 -276350,CCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.2842894,9534 -276361,NC(=O)NC(CC(=O)NNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.13052839,19314 -276366,Cc1ccc(SCC(=O)NNC(=O)c2cncc(Br)c2)cc1,0,0.17651804,15912 -276408,CCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.1251841,19709 -276413,COc1ccc2c(CC(=O)NNC(=O)c3ccc(C)cc3)coc2c1,0,0.18633273,15215 -276420,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O,0,0.07110779,22716 -276424,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.2958037,9048 -276432,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.2826774,9600 -276435,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)cc1F,0,0.118452676,20197 -276437,Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.10711017,20933 -276447,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)c(O)c1,0,0.61038864,2024 -276448,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1,0,0.22151266,12862 -276468,O=C(CCl)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,1,0.82649416,345 -276471,COc1ccc(OC)c(NC(=O)COC(=O)CC2CCCCC2)c1,0,0.08627244,22080 -276476,CC1(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1(Cl)Cl,0,0.068704106,22791 -276483,CC(=O)c1cccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c1,0,0.18882646,15014 -276485,CC(=O)Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.08994494,21891 -276506,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.11906209,20154 -276509,Cc1cc(C)n2nc(SC(C)C(=O)N3CC(C)OC(C)C3)nc2n1,0,0.08199007,22255 -276510,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1=NN(c2ccccc2)C(=O)CC1,0,0.1873063,15129 -276520,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.11589098,20361 -276528,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C,0,0.18177216,15562 -276533,Cc1ccc(OCCC(=O)NNC(=O)c2ccc(Br)cc2)cc1,0,0.14464447,18241 -276546,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CC1CCCO1,0,0.20986025,13593 -276549,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)[nH]c(=O)c2cc1OC,0,0.39002517,5837 -276552,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(OC(F)F)cc1,0,0.3422088,7260 -276581,COc1ccccc1C(=O)NC(=O)COC(=O)c1nccnc1N,0,0.1231319,19855 -276583,COc1ccc(CCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.1369739,18803 -276591,Cc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)c1C,0,0.16018473,17124 -276593,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.12940273,19411 -276622,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-],0,0.110455856,20702 -276633,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1,0,0.07461258,22584 -276647,CC(=O)c1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18258944,15499 -276668,COc1ccc(CNC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.20523842,13897 -276675,COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.3856444,5942 -276676,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.10164221,21254 -276678,COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.08276814,22230 -276686,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSCc2c(C)noc2C)c1,0,0.23257454,12162 -276694,Cc1ccc(NC(=O)CNc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1,0,0.17246562,16209 -276696,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.28342482,9568 -276698,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCN1CCOCC1,0,0.04790277,23269 -276699,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24400443,11524 -276700,O=S(=O)(N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1,0,0.4600772,4239 -276712,CC1CN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.2046075,13935 -276714,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.2017278,14122 -276743,CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5,0,0.34439415,7184 -276753,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)OC,0,0.3517326,6941 -276758,CCOc1ccc(NC(=O)CSc2nc3cccnc3n2CC)cc1,0,0.24073833,11708 -276768,CCCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCC1,0,0.1261652,19621 -276787,C=C(C)C(O)COc1c2occc2c(OC)c2ccc(=O)oc12,0,0.29970336,8883 -276790,C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,1,0.6409251,1668 -276805,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.20449029,13944 -276806,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.123081304,19859 -276818,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16738643,16582 -276833,CC[C@H]1C/C=C\Cc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.15907483,17194 -276840,COc1cc(OC)c(OC)cc1C=O,0,0.44480908,4548 -276847,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1,0,0.2677637,10286 -276849,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.37642303,6205 -276905,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OCC,0,0.101302944,21264 -276907,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.12092751,20015 -276944,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.13414635,19033 -276951,CC[C@@H]1CCCCc2ccccc2[C@H](C(=O)C[C@H](O)CC(C)=O)OC1=O,0,0.1733168,16143 -276967,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.14852992,17951 -276969,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,0,0.1665599,16642 -276973,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17553043,15982 -276996,CCCCCCCC(=O)C(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C,0,0.45888236,4264 -277025,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.24327953,11574 -277043,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09838289,21451 -277045,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.15411937,17542 -277048,Cc1ccc2c(c1)C1C[N+](C)(CC(=O)c3ccc(Cl)cc3Cl)CCC1N2C(=O)c1ccc(F)cc1,0,0.79471827,498 -277050,N=C1c2ccccc2CN1NC(=O)c1ccco1,0,0.18880832,15016 -277053,O=C(NCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.1295787,19399 -277086,COC(=O)c1cc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc(C(=O)OC)c1,0,0.054667186,23139 -277118,COC(=O)[C@@H](c1ccccc1)C1CCCCN1,0,0.17727065,15863 -277119,COc1ccc2c3c1OC1C(O)C=CC4[C@@H](C2)N(C)CC[C@]314,0,0.40206286,5528 -277129,Oc1ccc2c3c1OC1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.7677415,629 -277142,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1,0,0.097491086,21496 -277150,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1,0,0.23012102,12333 -277151,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.2223701,12799 -277169,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.13610683,18873 -277173,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1,0,0.20062795,14184 -277182,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.079872206,22348 -277187,COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.10586638,21010 -277224,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.08113332,22296 -277272,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.22035097,12928 -277273,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.2113146,13493 -277276,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19121727,14852 -277277,COCC(=O)N(C)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.1714865,16284 -277279,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.17571652,15971 -277283,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(C)=O,0,0.10494882,21070 -277285,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COC,0,0.09121605,21826 -277296,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11709289,20279 -277304,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.095206894,21607 -277313,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.05124741,23216 -277320,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.081441425,22277 -277322,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.16336888,16881 -277335,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.2620926,10568 -277337,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1,0,0.25211927,11113 -277354,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccccc1,0,0.2667976,10327 -277359,C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1,0,0.42053303,5087 -277373,COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1,0,0.46974704,4077 -277422,CC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O,0,0.19628772,14476 -277433,CCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.3345248,7528 -277452,COC(=O)CSc1nc2cc3c(cc2cc1C)OCCO3,0,0.50251806,3469 -277454,CCN(CC)S(=O)(=O)c1ccc(-c2nnco2)cc1,0,0.2406712,11714 -277462,Cc1ccccc1C(=O)NCc1ccncc1,0,0.14610474,18127 -277466,O=C(OC(C(=O)NCC1CCCO1)c1ccc(F)cc1)c1ccco1,0,0.14783926,18000 -277534,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.25180748,11126 -277539,O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1,0,0.25254068,11092 -277552,CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,0,0.14783825,18001 -277565,CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.57324004,2462 -277572,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(Cl)ccc3Cl)C2C1,1,0.8417966,275 -277578,Cc1ccc(NC(=O)CS(=O)CC(=O)NC(C)CCc2ccco2)cc1Cl,0,0.22300676,12757 -277584,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.38031223,6100 -277586,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.29379976,9143 -277613,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.26925948,10237 -277616,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.34834978,7053 -277624,COc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC3CCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.06714419,22843 -277628,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc4c(c3)OCO4)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.2518719,11124 -277635,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.1572887,17319 -277646,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)C)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.39338797,5746 -277650,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.3010523,8835 -277658,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1,0,0.16236034,16968 -277664,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1,0,0.119366884,20134 -277665,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1,0,0.082417645,22243 -277675,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.10603244,21004 -277687,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCCC1=CCCCC1,0,0.30522364,8668 -277694,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCC1=CCCCC1,0,0.11922322,20143 -277705,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.11884685,20173 -277709,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.052022,23198 -277712,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.056743,23103 -277717,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07353307,22633 -277718,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.05814598,23079 -277721,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.088163055,21987 -277762,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.22787084,12463 -277770,N#Cc1cnc(SCCc2ccccc2)nc1N,1,0.31282654,8354 -277774,COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1,0,0.42921764,4906 -277780,CCOc1ccccc1NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O,1,0.36641863,6501 -277811,CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc(C)c1C,0,0.6064019,2066 -277823,C=CCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.20811413,13719 -277828,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1,1,0.9252708,53 -277829,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.7192799,948 -277830,CC(C)c1nnc(NC(=O)c2cnccn2)s1,0,0.19243228,14751 -277857,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O,0,0.7714918,605 -277872,C#C[C@]1(O)CCC2C3C(=O)C=C4C(Cl)=CCC[C@]4(C)C3CC[C@@]21C,1,0.6985349,1113 -277876,C[C@]12C[C@@H](O)[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.7162663,973 -277889,CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.565937,2539 -277892,C[C@]12CC[C@H](OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CCC(=O)O,0,0.36611205,6515 -277902,C[C@@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1O,0,0.7977013,473 -277932,COc1ccc(C(=O)C[n+]2ccc3c(c2)nc(-c2cc(OC)c(OC)cc2OC)n3C)cc1,0,0.6497431,1570 -277936,CCCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1,0,0.15199503,17688 -277944,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.19585556,14505 -277956,C=CCN1C(=O)CN=C1Nc1cc(C)cc(C)c1,0,0.19490056,14583 -277973,CN(c1ccccc1C(=O)O)S(C)(=O)=O,0,0.097681016,21486 -278000,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1,0,0.10475434,21082 -278009,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1,0,0.20175898,14121 -278013,COC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.11127103,20640 -278043,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2CC)n1,0,0.08996305,21888 -278044,CC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.26739377,10304 -278049,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1203934,20053 -278052,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC,0,0.13831963,18696 -278057,CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1,0,0.4446275,4552 -278074,COC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.13473292,18996 -278088,CC(C)n1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.6416061,1659 -278089,COc1ccccc1NC(=O)N1CCCC(C(=O)Nc2cccc(C)c2C)C1,0,0.22674526,12524 -278093,COc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC,0,0.19556744,14528 -278094,c1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCC3)CC2)cc1,0,0.330619,7679 -278127,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(=O)[nH]c2c1,0,0.42275774,5037 -278151,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.08959559,21918 -278153,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)c1,0,0.19685784,14437 -278161,CC(C)CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NCC(N)=O,0,0.07579337,22525 -278187,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C,0,0.06930023,22774 -278197,CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1,0,0.25440764,10976 -278201,CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.30907634,8514 -278207,CCCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C)cc2)n1C,0,0.08045825,22319 -278228,N#Cc1cccc(-c2nnc(SCc3ccccc3C#N)o2)c1,0,0.40220076,5524 -278234,CCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21472614,13252 -278251,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.2989931,8909 -278254,CC1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC(C)O1,0,0.25735578,10819 -278268,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,0,0.10384244,21129 -278296,CN(C)c1nc(Oc2ccc(N)cc2)nc(N(C)C)n1,0,0.38809398,5883 -278298,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2,0,0.19681504,14444 -278314,O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1,0,0.37429193,6261 -278362,CCOC(=O)Cn1c(C)c(C#N)c2ccccc21,0,0.33876947,7380 -278376,CC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.16925055,16443 -278399,O=C(O)C1CCCN1c1ncccn1,0,0.16109042,17068 -278402,COc1cccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c1,0,0.55837727,2653 -278404,CCCCC(=O)Nc1ccc(NC(=O)C2CC2)cn1,0,0.10135615,21261 -278408,CC(=O)N=c1sc2ccccc2n1C,0,0.25629336,10880 -278418,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,1,0.7428676,775 -278419,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.18663721,15187 -278429,CNCCC=C1c2ccccc2CCc2ccccc21,0,0.60127115,2135 -278441,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0,0.45040107,4436 -278442,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0,0.48774058,3725 -278475,O=C(O)c1ccccc1S,0,0.112854294,20550 -278509,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,0,0.2558936,10899 -278577,COc1cccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)c1,0,0.30170056,8810 -278592,CC[N+](CC)(CC)C/C(N)=N/O,0,0.21631368,13168 -278610,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccco1,0,0.50604934,3412 -278624,OCCNC1=NCCN1,0,0.23123382,12246 -278630,Cn1c(=O)c2c(nc(NCC(O)CO)n2CCc2ccccc2)n(C)c1=O,0,0.22866449,12420 -278673,COc1nccc(Nc2ccccc2)c1C#N,0,0.2989833,8911 -278676,Cc1cccc(OCc2nc(C)cc(=O)[nH]2)c1,0,0.30408433,8715 -278683,CCCOC(=O)NC1C(NC(=O)OCCC)N(C)C(=O)N1C,0,0.08902334,21944 -278710,Cc1cc(C)c(NC2=CC(=O)CC(C)(C)C2)c(C#N)c1,0,0.41246057,5256 -278742,Nc1ccccc1C(=O)OCCOc1ccccc1,0,0.30817816,8552 -278743,CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.53030586,3035 -278760,CNC(C(=O)c1ccccc1)C(OC)c1ccccc1,0,0.099583246,21390 -278765,CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.15447885,17523 -278770,Nc1nonc1C(=Nc1ccccc1)NO,0,0.22503166,12634 -278788,CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,0,0.6371218,1715 -278794,Cc1cc2ncn(N)c2cc1C,0,0.2775387,9829 -278799,COc1ccc(CN2CCC(=O)NC2=O)cc1,0,0.19985735,14239 -278829,Cc1ccc(Cn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.4216921,5058 -278851,CC(=O)N(C(C)=O)c1c(C#N)c(C)n(-c2ccccc2)c1C(=O)c1ccccc1,1,0.4034059,5489 -278858,CCOC(=O)C(NC(=O)Nc1ccc(F)cc1)(OCC)C(F)(F)F,0,0.15931854,17182 -278878,COc1cccc(-n2c(C)nc3ccccc3c2=O)c1,0,0.36916706,6417 -278882,CCCCCC(C(=O)O)C(C)CC(=O)NC1CCCCC1,0,0.120681584,20032 -278894,N=c1ccn(Cc2ccc(Cl)cc2)cc1,0,0.42117998,5073 -278907,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,0,0.27522838,9944 -278908,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.43078774,4869 -278931,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2,0,0.6599433,1462 -278950,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1,0,0.22925311,12384 -278952,COC(=O)C(O)(NC(=O)NC(C)=O)C(F)(F)F,0,0.14484954,18217 -278960,CSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,0,0.35275882,6913 -278966,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.32004693,8064 -278976,C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N,0,0.51393986,3288 -278977,CCc1cc2c(=O)c(-c3cscn3)coc2cc1O,0,0.49377453,3608 -279017,COCc1[nH]nc2c1C(c1sccc1C)C(C#N)=C(N)O2,0,0.3297673,7701 -279049,CC(C)(C)Sc1ccc(N)nc1,0,0.25967392,10699 -279060,C=CCNc1nc2c3ccccc3n(C(C)=O)c2s1,0,0.37777573,6180 -279063,O=C(Cc1cscn1)c1ccc(O)cc1O,0,0.25227007,11105 -279067,CCN(CC)CCN=CC1=C(O)CNC1=O,0,0.17460579,16043 -279076,CCOC(=O)CC1=NC(=O)CS1,0,0.38074863,6090 -279111,COc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.37825868,6162 -279115,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1,0,0.19938749,14279 -279140,CCOC(=O)c1[nH]c2ccccc2c1N=CN(CC)CC,0,0.35118803,6960 -279161,CCSc1nc(N2CCOCC2)c2ccccc2n1,0,0.34099588,7305 -279182,CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N,0,0.2250286,12637 -279183,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=CN(CC)CC,0,0.48466226,3785 -279184,CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1,1,0.7103112,1018 -279188,CCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.27348068,10028 -279189,N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2,0,0.35508797,6844 -279194,COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1,0,0.58877665,2276 -279204,CSC1=NP(=S)(SC)N2CCCC2=C1C#N,0,0.24575739,11428 -279219,COC(=O)c1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.32699588,7795 -279261,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1,0,0.25310263,11064 -279264,COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2,0,0.3511943,6959 -279277,Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2,0,0.6802754,1271 -279287,CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Cl)c1,0,0.13449861,19006 -279290,COc1ccc(C2CC(=O)c3sc(N)nc3C2)cc1,0,0.33789808,7411 -279363,Cc1ccccc1C(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.34853283,7048 -279369,CCC(C(=O)c1ccc(O)cc1)c1ccccc1,0,0.5212294,3155 -279381,COc1ccc(C(=O)c2ccc(N3CCOCC3)cc2)c(OC)c1,0,0.35614434,6807 -279385,CC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl,0,0.28982916,9294 -279389,CCOC(=O)CC(=O)Nc1nnc(CC(C)C)s1,0,0.09806121,21470 -279392,CCCCc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.4624617,4193 -279405,CCCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.16778702,16549 -279425,CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.15872137,17217 -279447,Cc1cccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)c1,0,0.4582921,4278 -279483,COC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@H]1C(=O)OC,0,0.2627241,10537 -279505,C(=N/n1cnnc1)\c1cccc(Oc2ccccc2)c1,0,0.26527405,10402 -279508,Cc1cc(C)c(S(=O)(=O)O)c(C)n1,0,0.23224992,12188 -279523,CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.44893512,4467 -279528,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1,0,0.45305246,4379 -279529,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCc2ccccc21,0,0.33496383,7515 -279539,CCOC(=O)C1=C(C)NC(=O)NC1C,0,0.12763098,19531 -279541,O=C1C=C(O)CC(c2ccco2)C1,0,0.24349886,11559 -279546,CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C,0,0.24563974,11432 -279566,COc1ccc(Cn2nc(C)cc2C)cc1OC,0,0.28106254,9669 -279589,CCCn1c(=O)c2c(nc(Br)n2CCC)n(C)c1=O,0,0.25387707,11014 -279606,COC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O,0,0.18903214,15002 -279607,Cc1nn(CC(N)=O)c(=O)c2ccccc12,0,0.09460291,21647 -279614,COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC,0,0.100934274,21293 -279616,CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,1,0.91217226,73 -279621,CCC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F,0,0.13007006,19351 -279623,COc1ccc(C(=O)NCCCCCC(=O)O)cc1OC,0,0.080407836,22320 -279656,COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1,0,0.8451097,262 -279666,CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)CO1,0,0.64460355,1624 -279669,CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.49351823,3610 -279716,CN(C)C=Nc1ncc2c([nH]c3ccccc32)c1C#N,0,0.54732174,2805 -279728,O=C(Nc1cccc(Cl)c1)OCc1ccccn1,0,0.24093086,11691 -279730,CC(=O)OCc1c(COC(C)=O)[n+](=O)c2ccccc2n1[O-],0,0.19789608,14368 -279748,COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1,0,0.15994222,17141 -279766,CC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.33477437,7524 -279771,CCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21,0,0.5630162,2583 -279801,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O,0,0.33891404,7377 -279804,CCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N(CC(C)C)CC(C)C,0,0.4097703,5327 -279807,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1,0,0.12897173,19441 -279812,CN(Cc1ccccc1)Cc1c[nH]c2ccccc12,0,0.38442308,5972 -279813,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)CC1,1,0.13252236,19155 -279818,CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.22240183,12798 -279834,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F,0,0.93047726,41 -279854,O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2,0,0.4595605,4249 -279879,C/C(Nc1cccc(F)c1)=C(/C#N)C(N)=O,0,0.17376478,16109 -279887,CCCCOC(=O)CCc1nc2ccccc2[nH]1,0,0.17433037,16060 -279893,COc1ccc2[nH]cc(C(=O)CN3CCN(C4CCCCC4)CC3)c2c1,0,0.3145232,8283 -279911,CSc1nnc(C)c(=O)[nH]1,0,0.12519813,19706 -279913,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCCN1CCOCC1,0,0.3996994,5599 -279924,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC(C(N)=O)CC1,0,0.19883981,14319 -279927,Cc1cc(=O)[nH]c2c(C)c(N)ccc12,0,0.42593616,4973 -279955,CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,0,0.41379046,5230 -279959,COc1cc(Cn2ccnc2)c(OC)cc1Cn1ccnc1,0,0.28728586,9394 -279964,Cc1ccc(CN2C3=NCCCN3c3ccccc32)cc1,0,0.543436,2860 -279971,O=c1c2[nH]c3ccc(F)cc3c2ncn1C1CCCCC1,0,0.56103456,2613 -279975,CCCCCCN=C(C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.11053016,20694 -279989,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC)nnc12)CCC3,0,0.40868178,5354 -280003,CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,0,0.7319407,848 -280004,COC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1,0,0.19627318,14477 -280016,CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1,1,0.8185645,381 -280019,C/C(Cl)=C/CC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.24779251,11306 -280032,Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C,0,0.28021353,9708 -280065,CCc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.29451793,9105 -280096,CC(=O)c1ccc(O)c(CO)c1,0,0.17317678,16151 -280110,CCOC(=O)C1C(C)=CC(=O)CC1c1ccco1,0,0.16310504,16915 -280113,COc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(OC)c3)n(C)n2)c1,0,0.36076716,6664 -280120,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl,0,0.28045842,9696 -280126,CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21,0,0.23675044,11904 -280127,C=CCc1ccc(OCC(O)CN2CCCCC2)c(OC)c1,0,0.12769634,19524 -280139,CCCCOc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.21639352,13156 -280162,COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1,0,0.3313961,7642 -280168,CCCOc1ccc(-c2nnc(N)s2)cc1,0,0.19974312,14249 -280173,COc1cc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2cc1OC,0,0.24258885,11615 -280217,Cc1ccccc1-n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.091486126,21810 -280224,CCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F,0,0.2117969,13461 -280225,N#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2,0,0.40990472,5322 -280230,CCOC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1,0,0.24472831,11484 -280233,CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.4826446,3820 -280242,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Br)cc1)Nc1ccccc1O2,0,0.5848557,2310 -280243,COC(=O)CNc1nc(-c2cccnc2)nc2ccccc12,0,0.39289513,5759 -280244,COc1ccc(-n2cnnc2)cc1,0,0.17826197,15793 -280255,CCOc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.43529812,4762 -280287,Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1,0,0.61138606,2014 -280289,COC(=O)/C=c1/sc2n(c1=O)CCN=2,0,0.46167973,4210 -280312,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1,0,0.29559404,9059 -280321,CCCOc1cccc(CN2CCCCC2c2cccnc2)c1,0,0.17384787,16105 -280327,COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.41620374,5174 -280352,CC(C(N)=O)N1CC(c2ccccc2)CC1=O,0,0.13500774,18966 -280359,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCC2,0,0.36031967,6676 -280403,CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1,0,0.46427974,4166 -280415,CC(=O)Nc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1,0,0.15949796,17169 -280434,COc1cccc(N2CCN(CC(=O)c3c[nH]c4ccc(OC)cc34)CC2C)c1,0,0.59125966,2242 -280450,COc1cccc(N2CCN(C(=O)c3ccc(=O)oc3)CC2C)c1,0,0.16342989,16876 -280455,CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.58031577,2368 -280461,Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1,0,0.79180515,514 -280470,COc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1,0,0.3380643,7404 -280475,CCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1,0,0.584038,2320 -280486,CCCCP(=O)(O)CCC(=O)O,0,0.13482575,18989 -280505,CCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.2113574,13488 -280510,CCOC(=O)c1c(=O)n(O)c2ccc(C)cc2[n+]1[O-],0,0.21284848,13384 -280516,CSc1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.15144719,17730 -280521,Cc1nc(C(C)(C)O)n(-c2ccccc2)n1,0,0.20689873,13798 -280522,Nn1c(-c2cccc(Br)c2)n[nH]c1=S,0,0.22043043,12920 -280539,Cc1ccc(P(=O)(CC(=O)O)c2ccc(C)cc2)cc1,0,0.23119196,12252 -280543,CCOc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O,0,0.5087206,3375 -280548,O=C(NC[P+](=O)O)OCc1ccccc1,0,0.15155327,17720 -280606,CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1,0,0.22139208,12869 -280607,CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1,0,0.55711985,2671 -280619,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C,0,0.6250135,1852 -280642,COc1ccc(N2CC(=O)N(c3ccc(OC)c(OC)c3)CC2=O)cc1OC,0,0.22980146,12358 -280663,CCN(CC)CCn1c2ccccc2c2cnc(N=CN(C)C)c(C#N)c21,1,0.6165686,1957 -280676,C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.19945751,14273 -280677,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)c(OC)c1,0,0.11095241,20669 -280680,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1,0,0.27919042,9756 -280690,O=S(=O)(NCc1cccnc1)c1cc(Cl)ccc1Cl,0,0.2674426,10299 -280693,C=CCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S,0,0.17519741,16004 -280705,NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.27860454,9780 -280731,CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,0,0.6565595,1497 -280741,CC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.200933,14163 -280744,CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.56533986,2548 -280748,C=CCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.09443688,21656 -280752,CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21,0,0.5196708,3175 -280780,[N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.37278885,6299 -280781,COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.19324917,14699 -280786,CCOc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.38118032,6068 -280801,O=P(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.30541208,8658 -280802,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCOCC1,0,0.46471047,4159 -280813,COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cc(Br)ccc21,0,0.46726763,4109 -280815,Cc1[nH]c2c(C)cccc2c(=O)c1Br,0,0.49898604,3522 -280828,O=C(OC1CN2CCC1CC2)c1cccc(Cl)c1,0,0.22322804,12746 -280838,COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.6503768,1561 -280854,C=C(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1,0,0.4879985,3718 -280856,CCCCc1nc2n[nH]c(N)c2c2c1CCC2,0,0.36618158,6512 -280859,CCOC(=O)NCC(C#CCN(CC)CC)N(CC)CC,0,0.23476863,12014 -280866,COC(=O)c1ccc(CN(C(C)=O)c2ccccc2)o1,0,0.18486461,15327 -280904,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2,0,0.7120911,1003 -280908,CCCn1c(-c2cccs2)nc2ccccc21,0,0.34771127,7075 -280924,C=CCN=C(NC#N)SCCc1ccccc1,0,0.2650974,10408 -280935,O=C(CCN1CCCC1)Nc1cccc(Br)c1,0,0.20566572,13872 -280964,CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2)n(C)c1=O,0,0.25672653,10854 -280977,O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.16993684,16394 -281029,CCCCOc1ccc(C)cc1CN(CCO)CCO,0,0.3746943,6252 -281043,CCCCNC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12,0,0.24771164,11313 -281044,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1Cl,0,0.46204215,4205 -281048,CC1(C)CC(=O)C(C=N)=C(O)C1,0,0.094923936,21624 -281056,CC(=O)NCCOc1ccc(C(=O)O)cc1,0,0.08572109,22104 -281057,Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1,0,0.55929035,2634 -281063,Cc1nn2c3ccccc3nc2n(C)c1=O,0,0.22467433,12663 -281084,CCC1CCCCN1C(=O)Nc1cccc(NC(=O)N2CCCCC2CC)c1,0,0.2014382,14139 -281085,CC(C)N=C(NC#N)SCc1ccccc1F,0,0.3516139,6947 -281086,N/C(=N\O)c1c(N)no[n+]1[O-],0,0.22461891,12672 -281106,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3,0,0.3067321,8610 -281118,CC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1,0,0.38926017,5860 -281130,COC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1,0,0.42031255,5095 -281139,CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.18732113,15127 -281144,Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1,1,0.6294954,1803 -281171,Cn1c(=O)cc(NCc2ccccc2)[nH]c1=O,0,0.16574752,16702 -281198,COc1ccccc1C(=O)NCc1ccncc1,0,0.14370279,18302 -281199,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1,0,0.20120268,14153 -281204,O/N=C/c1ccc(OCC(O)COc2ccc(/C=N/O)cc2)cc1,0,0.753762,716 -281213,COCc1nnc(N)s1,0,0.13174945,19219 -281220,CN(C)Cc1ccc(OC(=O)N(C)C)c(Cl)c1,0,0.2297315,12364 -281222,CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl,0,0.17866434,15767 -281234,Cc1nn(CCO)c2c1C(=O)CCC2,0,0.18318312,15448 -281245,CC(C)COC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.20923175,13637 -281294,Cc1cc(N(C)C)c(C#N)c(N2CCOCC2)n1,0,0.3056008,8652 -281318,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,0,0.14412817,18273 -281324,c1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.29703543,8997 -281338,COC(=O)COc1ccc(Oc2nc(SC)nc(N(C)C)n2)nn1,0,0.11602778,20349 -281347,COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12,0,0.61140645,2013 -281352,O=C(O)c1cccc(Cn2cc(Br)cn2)c1,0,0.15053178,17791 -281358,COC(=O)c1ccc(=O)n(-c2ccc(OC)cc2)c1,0,0.21280928,13388 -281364,CC1CN(c2oc(-c3ccccc3Cl)nc2C#N)CC(C)O1,0,0.36319482,6594 -281391,CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1,0,0.41201815,5266 -281432,COc1ccc(NC(=O)C(C)Oc2ccc(/C(C)=N\O)cc2)cc1,0,0.21812147,13054 -281444,CCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.13487512,18980 -281451,COCCNC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.06203232,22991 -281494,O/N=C1C(=C\c2ccccc2)/N2CCC/1CC2,0,0.3521389,6935 -281498,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21,1,0.9507236,14 -281500,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)s1,0,0.14966781,17867 -281511,COC(=O)c1cc(Br)c(=O)n(-c2ccc(OC)cc2)c1,0,0.3010497,8836 -281517,OCCNc1c2c(nc3ccccc13)CCCC2,0,0.37734672,6186 -281533,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.48552468,3771 -281537,Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O,0,0.23263226,12159 -281542,CCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccccc1,0,0.18854386,15031 -281556,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(N)cc1,0,0.118599996,20187 -281576,COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.19011883,14933 -281601,OCCCc1nc2ccccc2n1CCc1ccccc1,0,0.3783178,6159 -281604,c1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.60788286,2045 -281607,Cn1c(CN2CCCCC2)c(C#N)c2ccccc21,0,0.323913,7913 -281612,N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.65306246,1535 -281617,COc1ccc2oc(C(=O)C3CC3)c(N)c2c1,0,0.38464904,5965 -281628,COc1ccc(N/C(N)=N/c2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.45332417,4371 -281629,COc1cccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c1,0,0.2806288,9684 -281631,CN(C)CC(O)COc1cccc(OCC(O)CN(C)C)c1,0,0.1604521,17101 -281666,CCC(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1,0,0.11659968,20308 -281693,COc1ccc(CCNc2oc(COc3ccccc3)nc2C#N)cc1,0,0.66779035,1381 -281712,N#CCCN(CCC#N)c1nnc(-c2ccccc2)s1,0,0.1877322,15087 -281721,CCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21,0,0.80689913,430 -281737,CCc1c(C)nc(SC)n(CC#N)c1=O,0,0.19331473,14695 -281796,CN(C)c1ccc(C2C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3ON2c2ccccc2)cc1,0,0.18760185,15102 -281812,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccn1,0,0.07528007,22547 -281827,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2,0,0.41234168,5259 -281832,CCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1,0,0.2503604,11189 -281849,COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1,0,0.18073247,15636 -281899,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1,0,0.1362636,18863 -281913,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccccc1,0,0.14984412,17856 -281938,CCN(CC)c1nc(-c2cccc(OC)c2O)nc2ccccc12,0,0.81445926,398 -281939,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1,0,0.12207612,19943 -281941,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cc(OC)ccc1OC,0,0.11366537,20505 -281961,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1cccc(OC)c1OC,0,0.56611896,2537 -281967,Cc1cc(C)n(C(=O)CNC(=O)COc2ccccc2)n1,0,0.0649283,22912 -281974,CCCOc1cccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.12349405,19831 -281975,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C#N)=C(N)O2,0,0.4503611,4438 -282010,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC,0,0.7566496,700 -282018,COCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.91564435,65 -282019,CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O,0,0.55914474,2638 -282030,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1C,0,0.31610623,8227 -282051,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1,0,0.16827752,16514 -282058,O=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCC1,0,0.16177781,17011 -282073,COC(=O)c1c(C)oc2ccc(OC(=O)N3CCOCC3)cc12,0,0.19342832,14687 -282080,COc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1,0,0.13428627,19017 -282093,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,0,0.2777634,9817 -282095,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.15027255,17819 -282142,COc1nc(N(C)C)nc(N(OC)S(=O)(=O)c2ccccc2Cl)n1,0,0.24419056,11513 -282144,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1,0,0.6341536,1748 -282164,N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2)o1,0,0.40466732,5445 -282171,CCOc1ccccc1-n1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.17786692,15823 -282172,CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N,0,0.2338367,12079 -282176,COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1,0,0.6768406,1301 -282182,c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.23566546,11970 -282183,Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.2429075,11593 -282200,CCN(CC)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.20378913,13981 -282212,COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1,0,0.17800876,15813 -282256,Clc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.31640556,8221 -282273,COc1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.76826334,627 -282275,CN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.118869215,20170 -282282,CCOc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1,0,0.3428085,7245 -282303,COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)cc1,0,0.3688134,6429 -282309,CCC(=NCc1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.23505023,11999 -282327,CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12,1,0.94185776,25 -282331,Cc1nc(SC2CC(=O)N(c3ccccc3)C2=O)nc2c1CCCC2,0,0.32742754,7779 -282337,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(OC)c1,0,0.06840288,22802 -282341,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(=O)O)c1,0,0.43562236,4755 -282343,Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccs1,0,0.48489097,3780 -282348,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C,0,0.16914266,16450 -282356,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCN1CCOCC1,0,0.18835929,15050 -282366,CCOC(=O)C1CCCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)C1,0,0.12978129,19379 -282369,COc1nnc(-c2ccc(N3CCOCC3)c(NC(C)=O)c2)c2ccccc12,0,0.23616263,11937 -282375,COc1cc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.58886194,2274 -282424,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.17070305,16344 -282448,COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.1254012,19687 -282449,C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccs1,0,0.18722019,15139 -282470,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.09891001,21421 -282488,CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,0,0.41113833,5286 -282499,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2,0,0.14028719,18536 -282513,CCCCSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.097918674,21475 -282527,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1,0,0.3580977,6741 -282540,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.18036158,15666 -282544,CC1=Nn2c(nnc2-c2ccccc2Cl)SC1,0,0.25261506,11091 -282557,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(Cl)c1,0,0.32343864,7933 -282577,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.089513525,21920 -282610,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(O)cc2)cc1,0,0.3458631,7143 -282629,Nc1nnnn1/N=C/c1ccco1,0,0.057706714,23088 -282636,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.21012917,13578 -282639,COc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.14799476,17984 -282640,COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccco3)SC2)c1,0,0.50422263,3435 -282644,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)cc1,0,0.20332202,14022 -282646,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.27095765,10159 -282651,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.2747781,9965 -282670,CCC(=NCc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21829939,13042 -282677,Cn1c(=O)c2[nH]c(CN(Cc3ccccc3)Cc3ccccc3)nc2n(C)c1=O,0,0.29173827,9217 -282680,CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.0997626,21383 -282691,COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC,0,0.508824,3372 -282711,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1,0,0.42639014,4966 -282719,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1,0,0.43277824,4818 -282727,CC(=NCCN1CCOCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.07798513,22433 -282738,CCCCn1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.19152088,14825 -282739,CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22574423,12584 -282742,CCCCn1c(O)c(C(C)=NC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.13074847,19298 -282753,CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.14541303,18173 -282756,CC1=Nn2c(nnc2-c2ccc(F)cc2)SC1,0,0.21133924,13491 -282771,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C,0,0.32842538,7742 -282780,CCC(=NCCO)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.12664118,19595 -282818,CCC(=NCc1ccco1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.20035869,14199 -282842,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12,0,0.25817314,10767 -282856,NCCc1nnc(SCc2ccccc2)o1,0,0.1295392,19403 -282857,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2N)c(C)c1,0,0.081446595,22276 -282858,Cn1c(Cl)nc2ccccc21,0,0.24015108,11734 -282873,C=CCn1c(C2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21,0,0.42888942,4910 -282877,CC(=NCC1CCCO1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1771381,15873 -282884,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.16324699,16897 -282886,CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1,0,0.13211396,19188 -282892,Clc1ccccc1CSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.22489488,12650 -282910,CCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,0,0.932581,35 -282922,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccccc2)cc1,0,0.19111972,14856 -282929,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccccn2)cc1,0,0.13852331,18678 -282930,CCCCn1c(O)c(C(CC)=Nc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.21777155,13076 -282940,COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1,0,0.40938538,5336 -282954,COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.37945834,6121 -282967,CCN(CC)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.21057151,13544 -282993,CCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C,0,0.4257984,4979 -282994,C=C(C)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.16420193,16817 -282999,CC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.21060255,13540 -283006,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12,0,0.23219816,12189 -283018,COc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1,0,0.650474,1560 -283049,CC(=NCc1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)[nH]c1=O,0,0.22211593,12823 -283083,CCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.24738477,11334 -283088,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C,0,0.121367134,19989 -283108,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1,0,0.2306725,12289 -283112,CCN(CC)CCn1c(O)c(N=O)c2ccccc21,0,0.31366405,8316 -283122,COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1,0,0.5916565,2240 -283124,CCC(C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)O,0,0.13385518,19056 -283136,CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1,0,0.20037664,14198 -283148,Cn1c(=O)n(CC(N)=O)c2ccccc21,0,0.12069929,20031 -283163,COC(=O)[C@H](CCSC)NC(=O)NCc1cccs1,0,0.14603035,18134 -283185,CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21,0,0.5891524,2272 -283193,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c1,0,0.71896666,953 -283204,COC(=O)[C@@H](NC(=O)NCc1cccc(OC)c1)C(C)C,0,0.11872668,20183 -283205,COCc1[nH]nc2c1C1(C(=O)Nc3ccc(F)cc31)C(C#N)=C(N)O2,0,0.12860191,19462 -283229,CCCCN1c2cc(C)c(O)cc2C(C(=O)OCC)C1C,0,0.2559752,10895 -283235,COC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2,0,0.19889216,14315 -283242,CC(C)CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.7571547,695 -283251,CC1(c2ccccn2)Nc2ccccc2-c2nc3ccccc3n21,0,0.7174698,961 -283254,CC(=O)OCc1cc2cccc(C)c2[nH]c1=O,0,0.14757004,18025 -283256,CCCCCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.15522873,17471 -283266,CCCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.15369675,17570 -283274,CCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O,0,0.12314329,19853 -283276,CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O,0,0.11725911,20269 -283287,c1ccc2c(c1)oc1c(N3CCOCC3)ncnc12,0,0.43077096,4870 -283289,CCc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1,1,0.75947624,679 -283290,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN(C)C1CCCCC1,0,0.16342261,16877 -283307,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccco1,0,0.11115216,20657 -283311,COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.113429315,20515 -283316,COC(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C,0,0.094640434,21642 -283342,CCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.30794176,8559 -283365,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1,0,0.16009833,17130 -283372,O=C(O)c1cccc(OCc2ccccc2Cl)c1,0,0.252966,11069 -283381,CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12,0,0.6940759,1156 -283391,Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)o1,0,0.17257023,16195 -283413,Cc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C,0,0.5238625,3107 -283434,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccco1,0,0.2042672,13954 -283443,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1,0,0.22115287,12880 -283468,CCN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21,0,0.4230306,5032 -283474,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccccc1,0,0.17988177,15696 -283486,CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N,0,0.95988524,9 -283519,CCC(C)NC(=O)N[C@@H](CCSC)C(=O)O,0,0.09282901,21738 -283550,Brc1ccc2oc3c(N4CCOCC4)ncnc3c2c1,0,0.6322179,1775 -283564,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.13486397,18982 -283579,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1,0,0.08962031,21917 -283581,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1,0,0.3667221,6491 -283583,COC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.18324633,15444 -283595,O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.18489386,15324 -283596,COC(=O)Cn1ccc(N(C)C)c(C#N)c1=O,1,0.15185373,17700 -283609,CCCCc1[nH]nc2c1C1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2,0,0.11954809,20119 -283624,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)c(OC)c1,1,0.69708115,1131 -283645,O=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.22998966,12342 -283650,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)c(Cl)c1,0,0.19649841,14460 -283651,COC(=O)COc1nc(C)c(Br)c(OC)n1,0,0.2183987,13036 -283661,Cc1nc(SCC(=O)NCc2ccco2)c2oc3ccccc3c2n1,0,0.75216526,724 -283665,CCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.31558982,8242 -283673,COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC,0,0.21583757,13196 -283706,COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl,0,0.18231533,15520 -283715,CCOc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.12863117,19461 -283740,CCc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.30881938,8520 -283747,CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1,0,0.14806895,17978 -283754,CCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.15655166,17369 -283759,CCCCCCOc1ccc(/C(N)=N/O)cc1,0,0.5446087,2844 -283763,C=CCNc1ncnc2c1[nH]c1ccccc12,0,0.27273446,10070 -283765,O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1,0,0.52654785,3076 -283773,Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.26412302,10458 -283790,CCc1nc(NC(C)C)c2oc3ccccc3c2n1,0,0.6307441,1790 -283796,COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1,0,0.74614275,760 -283803,C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21,0,0.8629582,191 -283804,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccc(Cl)cc1,0,0.5674832,2520 -283818,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C23C(=O)N(C)c2ccccc23)o1,0,0.24019146,11732 -283836,Fc1cccc(CSc2ncnc3c2oc2ccccc23)c1,0,0.67334807,1330 -283837,CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1,0,0.7395137,792 -283842,COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1,1,0.772899,596 -283843,CCN(CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O,0,0.37570527,6223 -283847,COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c(O)c1,1,0.7616217,671 -283856,Cc1cccc(-n2c(O)c(C=NCCCN3CCOCC3)c(=O)[nH]c2=O)c1C,0,0.093765505,21693 -283878,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1,0,0.07176811,22695 -283883,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32,0,0.55151385,2737 -283884,CCOC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12,0,0.25463828,10961 -283890,c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12,0,0.51966155,3176 -283922,CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O,0,0.05214512,23197 -283950,COc1ccc2[nH]c(=O)c(-c3noc(-c4ccccc4)n3)cc2c1,0,0.56950706,2493 -283969,COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.45133016,4410 -283972,COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.2551855,10935 -283976,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)ccc2O1,0,0.2404607,11723 -283984,CCOc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1,0,0.2946218,9097 -283993,Cc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1,0,0.6402327,1679 -284000,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1,0,0.7694759,617 -284003,CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C,0,0.10937577,20782 -284022,CSCC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.08156738,22271 -284027,Nc1cccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1,0,0.53521913,2974 -284034,O=c1ccccn1Cc1ccccc1F,0,0.22084002,12895 -284043,CN1CCN(/C=C2\SC(=S)NC2=O)CC1,0,0.30544123,8656 -284055,CN(C)S(=O)(=O)c1cccc(-c2cn3ccccc3n2)c1,0,0.20182727,14113 -284061,Cc1cccc2cc(COC(=O)COc3ccccc3)c(=O)[nH]c12,0,0.21666414,13135 -284073,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC,0,0.07743956,22455 -284087,CNc1oc(-c2ccco2)nc1C#N,0,0.24532351,11453 -284104,Cc1ccc2c(c1)nc(NCCO)n2C,0,0.28510553,9496 -284113,Cc1cccc2cc(COC(=O)C3CCCCC3)c(=O)[nH]c12,0,0.14776818,18008 -284119,CC(C)OCCCNc1ncnc2c1[nH]c1ccc(F)cc12,0,0.590576,2255 -284122,CCOC(=O)Cc1nnc(NC(=O)CC)s1,0,0.18462208,15339 -284125,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1,0,0.36926588,6414 -284134,CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)O)CC1,0,0.07716933,22464 -284137,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCOCCO)CO1,0,0.30819187,8550 -284165,CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1,0,0.3368544,7439 -284169,COc1ccc(C2CC(=O)c3cnc(N)nc3C2)c(OC)c1,0,0.49404097,3601 -284190,O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccc(Cl)cc12,0,0.4692807,4084 -284197,C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.82130164,368 -284219,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1,0,0.20932284,13626 -284227,CCC(=O)NCCC(c1ccco1)c1ccccc1OC,0,0.1846581,15337 -284232,Cn1c(=O)n(C)c2ncc(Br)cc21,0,0.25750697,10806 -284244,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccccn1,0,0.18501483,15318 -284254,CC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-],0,0.23778631,11861 -284262,CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.1661369,16676 -284276,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.13586816,18895 -284287,CC(=O)c1ccc(NC(=O)C2CCC(C)NC2=O)cc1,0,0.1400909,18562 -284289,CCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.224276,12696 -284291,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2cccc(Cl)c2)CO1,0,0.66504717,1411 -284322,CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,0,0.23087671,12275 -284340,O=C(CSc1nc2ccccc2s1)Nc1ncccn1,0,0.24197373,11647 -284341,Cc1ccc(S(=O)(=O)c2c(N)n(C)c3nc4ccccc4nc23)cc1,0,0.850073,243 -284343,COC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.2220562,12828 -284349,O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21,0,0.5804315,2366 -284352,CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.5179151,3207 -284354,O=c1cc(CNCCCO)c2ccccc2[nH]1,0,0.22663735,12534 -284392,CCN(CC)CCCN=Cc1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O,0,0.17825362,15795 -284394,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.42306632,5031 -284407,CCN(CC)C(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.14621037,18119 -284410,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1,0,0.1669288,16613 -284415,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1,0,0.27762634,9826 -284442,CN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2ccccc21,0,0.7462713,758 -284445,COc1ccc(Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1,0,0.6915393,1183 -284478,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1OC,0,0.45925412,4254 -284482,CCCCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.31842393,8127 -284497,O=c1[nH]cnc2scc(-c3cccs3)c12,0,0.37043822,6379 -284507,Cc1cccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1,0,0.68490136,1236 -284513,COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1,0,0.3362402,7462 -284517,CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.23182364,12212 -284523,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(=O)oc1,0,0.2678088,10285 -284529,COc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1,0,0.5827537,2334 -284534,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,0,0.34621024,7130 -284553,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccco1,0,0.12783071,19513 -284557,CC(=O)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15253851,17650 -284558,CCN(CC)C(=O)CSc1nc2ncccc2[nH]1,0,0.12798892,19501 -284567,CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1,1,0.6250857,1851 -284575,CC(C)(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.31947383,8091 -284599,CCN(CC)C(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.166564,16641 -284617,COc1ccc(N(Cc2ccco2)C(=O)c2ccccc2F)cc1OC,0,0.42026672,5097 -284641,CC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,1,0.49732786,3555 -284642,COC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.17566572,15975 -284645,COc1ccc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1,0,0.64935607,1572 -284665,CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1,0,0.29258448,9184 -284668,COc1ccc(NC(=O)CCc2nc(-c3ccccc3F)no2)cc1,0,0.27351153,10025 -284697,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1,0,0.14338015,18324 -284714,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.22221702,12808 -284723,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1,0,0.5486749,2789 -284728,CCOc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.124016896,19788 -284729,CCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.19064742,14888 -284734,O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(Br)c2)N1CCO,0,0.38984963,5843 -284737,COc1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1,0,0.23154475,12223 -284743,Cc1ccc(Cl)cc1-n1c(O)c(C=NCCCN2CCOCC2)c(=O)[nH]c1=O,0,0.12673236,19587 -284746,COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1,0,0.78701144,531 -284764,CCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1,0,0.46907422,4088 -284770,C=CCn1c(O)c(C=Nc2ccc(OC)cc2C)c(=O)[nH]c1=O,0,0.37331942,6285 -284771,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3cccc(C)c3)no2)c1,0,0.70216274,1085 -284778,O=C(OCc1cc2ccccc2[nH]c1=O)C1CCCO1,0,0.1338325,19061 -284793,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1F,0,0.0731546,22647 -284813,COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1,1,0.7719636,601 -284856,CCC12CN3CC(CC)(CN(C1)C31C(=O)N(C)c3ccc(C)cc31)C2=O,0,0.2200599,12945 -284875,CC(C)c1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.6278114,1828 -284882,C=C(C)Cn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.122567885,19904 -284883,FC(F)(F)c1nnc2sc(-c3ccccn3)nn12,0,0.18263821,15493 -284918,Cc1ccc(SCc2cc(=O)[nH]c(N3CCOCC3)n2)cc1,0,0.2110537,13507 -284936,CCN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.36005688,6685 -284941,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.253655,11029 -284957,COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@H]23)cc1OC,0,0.34417027,7195 -284966,COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1,0,0.5198267,3173 -284991,CCN1CCN(c2ncc3c(n2)CC(c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1,1,0.4553384,4331 -285082,CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1,0,0.3580327,6747 -285120,CC(=O)c1cccc(N2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)c1,0,0.13252296,19154 -285127,O=c1c2ccccc2c(C=NC2CCS(=O)(=O)C2)c(O)n1-c1ccccc1,0,0.41838735,5133 -285153,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.1681051,16527 -285158,COc1ccc(-n2nnnc2SCC#CCO)cc1,0,0.3209651,8026 -285199,CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OCC,0,0.27830482,9797 -285200,Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CC(c1ccco1)C2,0,0.64362824,1632 -285208,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1,0,0.35610262,6811 -285212,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.35268533,6916 -285226,CCCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.16993739,16393 -285251,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.22988701,12351 -285264,COc1ccc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc1OC,0,0.17995818,15691 -285275,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc3ccccc3o2)c1,0,0.50184417,3478 -285296,COc1cc(C(=O)Nc2ccc(O)cc2C(=O)O)ccc1OC(C)=O,0,0.12373793,19814 -285340,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC(C)O1,0,0.23409973,12056 -285348,Cc1nnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.13150856,19236 -285362,Cc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3,0,0.16660121,16635 -285372,CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.26275072,10536 -285387,Cc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.25294533,11074 -285393,O=CNCCCc1nc2ccccc2n1Cc1ccccc1,0,0.5203857,3164 -285401,Cc1ccnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.2302544,12323 -285433,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccccc1,0,0.32862878,7731 -285438,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)c(OC)c1,0,0.49452034,3592 -285449,COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1,0,0.64199704,1653 -285459,CC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1,0,0.059801254,23040 -285462,CCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.23463629,12025 -285480,Cc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.70832205,1036 -285487,Cc1cc(Nc2ccc3c(c2)OCCO3)n2ncnc2n1,0,0.35073778,6972 -285504,COc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2,0,0.39981264,5595 -285513,COc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.28794613,9367 -285520,NC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1,0,0.16363399,16857 -285521,CCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.1540383,17547 -285528,Cc1cccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1,0,0.7466402,755 -285529,CCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1,0,0.5387519,2923 -285558,COc1ccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)cc1,0,0.39691782,5663 -285567,CCCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O,0,0.21329057,13355 -285572,NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12,0,0.23613684,11939 -285580,COc1cccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(OC)c(OC)c2)c1,0,0.08876127,21958 -285599,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.31593078,8233 -285615,COc1ccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)cc1,0,0.3488032,7035 -285650,COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC,0,0.53492916,2979 -285652,COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(F)c(C)c1,0,0.42812005,4927 -285670,COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.3569669,6780 -285682,Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1C,0,0.29788542,8960 -285689,COc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.30190566,8802 -285700,CC(=O)c1c(OCC(=O)O)ccc2c(C)cc(=O)oc12,0,0.19066872,14886 -285711,Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccco5)ccc4n3C)CC2)cc1,0,0.64723223,1590 -285733,COC(=O)c1ccccc1OP1(=O)COc2ccccc2OC1,0,0.310062,8473 -285748,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1,0,0.12729211,19550 -285780,CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,0,0.31670374,8207 -285789,COc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc(OC)c1OC,0,0.7429191,774 -285828,COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1,0,0.58273065,2335 -285840,COc1ccc(Br)cc1CNCCSc1nnnn1C,0,0.24629144,11404 -285847,O=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1,0,0.23313414,12126 -285854,CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.40893257,5348 -285864,COc1cccc(C2NC(=O)c3ccccc3O2)c1OC,0,0.49144354,3655 -285880,CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccc1,0,0.26347408,10497 -285894,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl,0,0.05340947,23169 -285898,COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1,0,0.22989784,12349 -285906,CCOCCCNc1ncc2c(n1)CC(c1ccc(C)cc1)CC2=O,0,0.5151439,3263 -285920,COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1,0,0.64889604,1576 -285928,CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1,1,0.64728135,1589 -285941,COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)cc1OC,0,0.34862033,7039 -285944,c1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.26632032,10357 -285945,CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.6393534,1686 -285947,Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.46158847,4212 -285979,Cc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.8571402,217 -285986,COc1cc(C2CC(=O)Oc3cc(O)ccc32)cc(OC)c1OC,0,0.63292766,1766 -286001,Cc1ccccc1C1CC(=O)Oc2cc(O)ccc21,0,0.5642472,2561 -286006,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1C=O,0,0.86342424,188 -286015,CCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.421787,5056 -286016,COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.46011424,4237 -286029,COc1cc(OC)c2c(-c3cccc(-c4ccc(OC)c(OC)c4)c3)cc(=O)oc2c1,1,0.8027486,447 -286035,CCCCC1=C(C(=O)OCC)C(C(=O)OCC)Oc2ccccc21,0,0.35270888,6915 -286055,COc1cc(OC)c2c(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)cc(=O)oc2c1,0,0.9135441,70 -286061,COc1ccccc1C1CC(=O)Oc2cc(C)c(Cl)cc21,0,0.6282108,1825 -286069,CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.86382276,187 -286076,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1,0,0.5473365,2804 -286078,CC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.7970623,485 -286092,COc1ccccc1C1CC(=O)Oc2c(C(C)C)ccc(C)c21,0,0.68052757,1266 -286105,COc1cc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc(OC)c1OC,1,0.74073535,786 -286115,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(F)c(Cl)c1,0,0.86102414,198 -286136,Nc1ccc(Cc2ccc(N)cc2)cc1,0,0.4817701,3843 -286140,Nc1ccc(-c2ccc(N)cc2)cc1,0,0.5184817,3196 -286141,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1,0,0.46874103,4090 -286148,COc1ccc(CC(=O)NCC2(c3ccc(OC)c(OC)c3)CCOCC2)cc1,0,0.16281685,16932 -286156,COC(=O)c1ccc2[nH]c(C)c(CN3CCCC3)c(=O)c2c1,0,0.24834432,11276 -286194,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.4420898,4608 -286201,CC(C)Cc1nnc(N)s1,0,0.13122165,19258 -286203,CC/C(=C\c1ccc(Cl)cc1)c1ccncc1,0,0.5811699,2353 -286204,CCCC1OC(c2cc3c(cc2Cl)OCO3)OCC1CC,0,0.49708703,3561 -286209,COC1CCC2(C)C(=CCC3C4CC(O)CC4(C)CCC32)C1,0,0.7483202,747 -286227,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],0,0.30452162,8697 -286240,O=C(Nc1cc(Cl)ccc1Cl)N1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.5789044,2389 -286268,CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1,0,0.40995964,5320 -286280,O=C(O)c1ccc(CCCc2ccccc2)cc1,0,0.25472903,10955 -286286,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc(Cl)cc1,1,0.73090374,854 -286327,O=C1Nc2ccccc2SC1c1ccccc1Cl,0,0.5784897,2392 -286334,CC1(c2ccccc2)C(C#N)C(=O)NC(=O)C1C#N,0,0.3625606,6614 -286401,CC1CN(Cc2ccccc2)C(=O)NC1=O,0,0.18590616,15245 -286415,COc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1,0,0.48102492,3857 -286473,CC(CCc1ccccn1)C(=O)C(C)CCc1ccccn1,0,0.18916427,14995 -286474,CC(C)(CCc1ccccn1)C(=O)CCCc1ccccn1,0,0.19553404,14532 -286490,N#CC1(Nc2cccc(Cl)c2)CCCC1,0,0.31148437,8413 -286501,Cc1cc(-c2cc(C)c(N)cc2C)c(C)cc1N,0,0.844298,266 -286510,CC(C)=CCc1ccc(O)c(=O)cc1C(C)C,1,0.4392002,4675 -286532,CC(CNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)c1ccccc1,0,0.36646587,6497 -286542,COC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1,0,0.47593793,3957 -286549,COc1cc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC,0,0.37941784,6125 -286581,O=C1NC(=O)C2(CCCC2C(=O)O)N1,0,0.3175442,8171 -286591,Nc1nc(Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.55590785,2686 -286600,CCCC1(CC)C(=O)NC(=O)N=C1N,0,0.14631087,18111 -286622,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O,0,0.41847703,5132 -286631,NCC(=O)NCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.18044204,15658 -286641,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H]2CCC(=O)N2)[C@@H](O)[C@H]1O,0,0.09078172,21842 -286643,CC(C)[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.21496838,13241 -286701,NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1,0,0.15128238,17741 -286737,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.18202914,15538 -286749,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.12898344,19440 -286755,O=C(Cn1c(N2CCN(c3ccccc3)CC2)nc2ccccc21)c1ccccc1,0,0.47660297,3943 -286774,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.34634295,7122 -286781,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.11445715,20452 -286785,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,1,0.07626396,22502 -286790,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10560701,21024 -286801,O=[N+]([O-])c1cccc(C([O-])=C(C(=S)Nc2cccc3ccccc23)[n+]2ccccc2)c1,0,0.30332136,8740 -286814,O=C1CCC/C1=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1,0,0.5943231,2214 -286879,O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1016053,21256 -286921,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.26062885,10644 -286965,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccn(Cc3ccccc3)c2)cc1,0,0.5501329,2759 -286975,COc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1,0,0.3814054,6059 -286985,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.22106716,12886 -287031,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.4897118,3682 -287040,CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(C)C1C,0,0.32546467,7863 -287049,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccccc1,0,0.1555215,17447 -287061,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1cccc(OC)c1,0,0.2757532,9897 -287079,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1CC,0,0.24549088,11446 -287095,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.17245086,16211 -287103,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.16084474,17084 -287122,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.12283906,19882 -287128,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.100308165,21348 -287138,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.30105457,8834 -287143,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06580192,22886 -287145,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.0898592,21902 -287213,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1,0,0.15926845,17185 -287218,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1,0,0.10383032,21133 -287245,Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1,0,0.27457482,9975 -287246,CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)c(C)n1CC,0,0.20708272,13787 -287253,COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O,0,0.6582014,1477 -287261,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.15374768,17565 -287271,CC(C)=C1C2C=CC1C(C(=O)Nc1cc(C)ccc1C)C2C(=O)O,0,0.2840706,9541 -287272,CCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.11389474,20495 -287275,COc1ccc(CN(CCC(c2ccc(F)cc2)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1,1,0.5118184,3318 -287276,CSCCC(NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0,0.1074779,20907 -287288,Cc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1,0,0.24650739,11384 -287332,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.26678216,10330 -287349,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.1230429,19868 -287355,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.07095645,22720 -287356,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3,0,0.11740807,20261 -287381,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.2524853,11095 -287385,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.63049775,1792 -287389,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06809953,22815 -287392,COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCOCC2)cc1,0,0.9024926,84 -287393,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1,0,0.8980083,96 -287411,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1,0,0.4229475,5034 -287422,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06693779,22851 -287427,CCCCCCCCNc1ccccc1S(=O)(=O)NCc1ccccc1,1,0.6288867,1811 -287441,CCN([C@H](CO)CC(C)C)S(=O)(=O)c1ccccc1,0,0.20937143,13621 -287446,CN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.25133798,11151 -287457,O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21,0,0.481914,3839 -287463,Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1,0,0.34998643,6999 -287469,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1cccc(Cl)c1,0,0.23389785,12073 -287522,CCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.20259938,14067 -287554,CCCCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.16568168,16713 -287564,CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nncn32)C1,0,0.40392685,5469 -287585,C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1,0,0.8856665,127 -287594,CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F,1,0.17956407,15713 -287651,Cc1nc(NC2=NCN(Cc3cccnc3)CN2)nc2ccccc12,0,0.59519583,2207 -287704,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1,0,0.34113738,7300 -287709,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O,0,0.78417087,543 -287716,COC(=O)CSc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3,0,0.8661363,181 -287717,CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4,1,0.87129456,163 -287722,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2Cl)cc1,1,0.89919275,93 -287723,COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,0,0.743791,772 -287737,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.53131974,3022 -287750,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.13683012,18816 -287775,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.064581506,22925 -287779,CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(C2CCCC2)CC1,0,0.14768912,18013 -287781,CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0,0.3889902,5865 -287796,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.8561951,222 -287812,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21,0,0.13925412,18629 -287823,CCN1C(=O)[C@H]2[C@H]3CN=C(SCC4CC4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.076620325,22489 -287836,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21,0,0.080630936,22312 -287838,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21,0,0.16748963,16577 -287847,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C)cc4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.1440471,18283 -287873,COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCCC3C1)c1ccccc1CC2,0,0.3116889,8402 -287879,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,0,0.6934072,1163 -287933,Cc1nc2ccccc2c2c(N)cccc12,0,0.6147114,1977 -287935,CC(=O)Nc1ccccc1-c1ccccc1[N+](=O)[O-],0,0.33998552,7335 -287946,COc1ccc(NS(=O)(=O)N2CCCCC2)cc1,0,0.24465744,11489 -287947,OC(Cc1ccncc1)c1ccccc1Cl,0,0.23549107,11979 -287982,CN1NC(=O)CC1c1ccccc1,0,0.16938953,16433 -288008,CCN1CCC(O)(C(C(=O)OC)c2ccccc2)CC1,0,0.24145088,11669 -288009,CCOC(=O)C1OC1(c1ccccc1)c1ccccc1,0,0.3183221,8133 -288044,CC(=O)C1CCC2C3CC(C)C4(O)CC(=O)CCC4(C)C3C(O)CC12C,0,0.40623036,5416 -288046,O=C(O)CCC1(C(=O)O)CCC(=O)c2ccccc21,0,0.13700373,18799 -288064,CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C,0,0.14917892,17912 -288098,CC1CCCC(CC(N)=O)CC1,0,0.21416824,13291 -288103,Cn1ncc2c(NCCO)nc(Cl)nc21,0,0.29792696,8956 -288149,OCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1,0,0.13655682,18836 -288179,Cn1c(=O)c2[nH]c(CN3CCCCC3)nc2n(C)c1=O,0,0.17775957,15828 -288193,C[C@@H](C(=O)N=c1sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O,0,0.17256601,16197 -288206,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.04198356,23349 -288222,Nc1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1,0,0.49612844,3569 -288235,O=C1NC(=O)C2(CCCCCC2)N1,0,0.17837965,15788 -288238,Cc1cccc(NC2(C(=O)O)CCCC2)c1,0,0.20810951,13720 -288245,CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.9382899,29 -288247,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1,0,0.85640424,221 -288262,Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1,1,0.73996687,789 -288298,COc1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)ncn1,0,0.31052062,8452 -288307,Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C,0,0.40913302,5341 -288310,Nc1nc2ccc(Cl)cc2o1,0,0.30764273,8573 -288335,NC(=O)c1cc(Sc2ccccc2)nc2ccccc12,0,0.4660656,4129 -288357,CC(C)(C)c1nnc2sc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)nn2c1=O,0,0.5112722,3329 -288362,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cccc3cnccc23)c1,1,0.20776388,13746 -288365,Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1,0,0.42329636,5023 -288375,COC(=O)C1CN(Cc2ccccc2)C(=O)C1=O,0,0.12059448,20037 -288399,COc1cccc2c1C(CCCC(=O)O)CCC2,0,0.18256524,15500 -288409,Cn1c(=O)c2ncn(C)c2n(C)c1=O,0,0.23750098,11869 -288464,CCC(Cc1ccccc1)OC(=O)c1ccccc1C(=O)O,0,0.19864565,14333 -288491,Nc1ncncc1-c1ccccc1Cl,0,0.30117214,8829 -288520,O=C(O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,0,0.1282692,19486 -288528,O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.87621176,147 -288532,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C34OC4CC21C,0,0.5148587,3272 -288540,Oc1ccc2ccccc2c1CN1CCCCC1,0,0.36553654,6533 -288556,Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(N(C)C)cc1,1,0.7184179,955 -288574,Nc1nc(SCc2ccccc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.40188754,5533 -288587,COC(=O)Nc1ccc2ccc3c(NC(=O)OC)ccc4ccc1c2c43,1,0.7923982,509 -288600,CCC(c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1Cc1ccccc1)N(C)C,0,0.17516372,16007 -288669,CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21,0,0.90643764,79 -288679,CC=CC1OCC(CC)C(CCC)O1,0,0.53821504,2933 -288686,O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.186536,15194 -288690,CCOc1ccccc1NC(=S)C(=C([O-])c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1,1,0.5465946,2819 -288695,Nc1cccc(N=[N+]([O-])c2cccc(N)c2)c1,0,0.3782444,6163 -288697,COc1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.25268683,11088 -288718,Nc1ccc2cccc(O)c2c1,0,0.36535993,6543 -288727,C=CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21,0,0.21291974,13377 -288734,CCc1cc[n+](C(C(=S)Nc2cccc(C)c2)=C([O-])c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.6228389,1884 -288757,CC(=O)Nc1ccc2ccccc2c1[N+](=O)[O-],0,0.287583,9387 -288758,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.15757856,17296 -288777,O=c1cc(Cl)nc2ccccn12,0,0.22079793,12899 -288787,CCOC(=O)c1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.26960662,10226 -288790,CC(C)CN(CC(C)C)c1nn[nH]n1,0,0.13597517,18882 -288804,CSC(=NS(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1,0,0.218234,13045 -288823,COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCNC1CCCC1,0,0.19458714,14602 -288849,COC(=O)c1ccc2c(c1C(=O)OC)CN(S(=O)(=O)C(C)(C)C)[C@H]2CCO,0,0.2017739,14118 -288852,CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@@H]1CCO,0,0.17004424,16386 -288853,CC(C)(C)S(=O)(=O)N1C[C@H]2CC/C=C\C/C(c3ccccc3)=C\2[C@@H]1CCO,0,0.32637638,7825 -288858,C[C@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO,0,0.12584946,19646 -288859,C[C@@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO,0,0.12584946,19647 -288894,CCC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.42647192,4963 -288902,COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,1,0.44242734,4598 -288917,Clc1ccc(C=NN2CCCCCC2)c(Cl)c1,0,0.31350797,8322 -288939,C(=NN1CCCCCC1)c1ccccc1,0,0.28294843,9591 -288980,CCOC(=O)C1(C(=O)OCC)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18492189,15321 -289004,CCC1(CC)SC(N)=NC1=O,0,0.22180729,12844 -289020,Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O,1,0.7857948,535 -289052,CN(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1,0,0.6337686,1755 -289068,Cc1ccc(Nc2ncnc(Cl)c2N)cc1,0,0.52228206,3131 -289110,C=CCn1ccc(=O)nc1SC,0,0.15197928,17690 -289125,COc1cc2c(c(OC)c1OC)C(=O)CO2,0,0.4539857,4354 -289126,Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2=O,0,0.832362,319 -289133,O=[N+]([O-])c1ccc2cc[nH]c2c1,0,0.26086643,10635 -289140,O=C(Nc1ccc(Cl)cc1)NN1CCCCCC1,0,0.26182857,10580 -289144,OC(COc1ccccc1)CN1CCCCC1,0,0.2973324,8983 -289199,O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1,0,0.1196243,20110 -289251,Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],0,0.40111423,5560 -289256,O=[N+]([O-])c1ccc(NC2CCCCC2)nc1,0,0.21715997,13109 -289260,NC(=O)c1ccc(N2CCCC2)nc1,0,0.14108752,18481 -289290,Cc1ccc(CN2CCC3CCC(C3)C2)c(O)c1,0,0.22215532,12817 -289316,CSc1nc(NC(C)C)nc(NC(C)C)n1,0,0.24772498,11311 -289319,CC(C)(C)OC(=O)N(CCC(=O)O)OCc1ccccc1,0,0.1320573,19198 -289322,CC(O)CC(=O)NOCc1ccccc1,0,0.16340105,16878 -289326,CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,0,0.11441081,20456 -289333,C=C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC,0,0.2616978,10590 -289338,O=C(NOCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.1676785,16558 -289354,C[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1,0,0.3579741,6750 -289370,CC(=O)Nc1ccc2c(c1)Cc1c(F)cccc1-2,0,0.54438007,2847 -289378,COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1OC,0,0.596134,2196 -289380,COc1ccc(C(=O)c2ccc(C)cc2)c(OC)c1OC,1,0.5475328,2800 -289432,CC1CN(C(C)C)C(=S)N(c2ccccc2)C1=O,0,0.25410223,10999 -289457,CSc1ncc(Br)c(N2CC2)n1,0,0.2581841,10766 -289458,O=C1c2ccccc2CCc2ccccc21,0,0.51067233,3338 -289475,O=S(=O)(O)C(c1ccccc1)C1(O)CCCCC1,0,0.26328135,10511 -289484,CC(C)c1ccc(C2OCCCO2)cc1,0,0.34595484,7140 -289501,Cc1cn(C(C)C)c(=O)n(-c2ccccc2)c1=O,0,0.22927332,12382 -289521,CCCn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.30146337,8819 -289544,CC(=O)OC1(C(C)=O)CCC2C3CC(C(F)(F)F)C4=CC(=O)CCC4(C)C3CCC21C,0,0.28064463,9683 -289547,O=[N+]([O-])c1ccc(NN=Cc2cccc(O)c2)nc1,1,0.48008764,3879 -289556,O=C(Nc1ccccc1)P(=O)(O)c1ccccc1,0,0.23140126,12232 -289579,O=C(O)CCCCCCCCCCC1CCC(O)C1O,0,0.06315667,22964 -289581,O=C1CC(C(=O)O)C(c2ccccc2)c2ccccc21,0,0.31417096,8297 -289587,CC(=O)NC1CCCC(NC(C)=O)C1,0,0.16139813,17041 -289591,COc1cccc(C=NNC(=S)NN=Cc2cccc(OC)c2OC)c1OC,1,0.8109094,413 -289604,COc1ccc2oc(-c3ccncc3)cc(=O)c2c1,0,0.4484799,4477 -289612,CCOC(=O)C1C(=O)C(=O)N(C(C)C)C1C(=O)OCC,0,0.15092397,17764 -289623,O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])S1,1,0.66677195,1393 -289636,Cn1nc(C#N)c(=O)[nH]c1=O,0,0.13075829,19296 -289651,CNC(=O)c1nn(C)c(=O)[nH]c1=O,0,0.107350945,20917 -289666,O=C(O)C(CCC(C(=O)O)c1ccccc1)c1ccccc1,0,0.29683304,9010 -289706,CC(=O)N1Cc2cnnn2-c2ccccc2C1(C)C#N,0,0.20327418,14028 -289713,CN1OC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.29497254,9084 -289714,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1,0,0.3306354,7678 -289900,CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O,0,0.16803707,16533 -289921,CCCCn1c2c(cc(C(=O)OC)c1=O)C(=O)CCC2,0,0.2101662,13575 -289964,CCC1CN1P(=S)(N1CC1CC)N1CC1CC,0,0.3333538,7572 -289977,c1ccc(C(c2ccccc2)c2ccncc2)cc1,0,0.31848475,8123 -289997,NC(=O)C1C(=O)c2ccccc2C1(C[N+](=O)[O-])c1ccccc1,0,0.45219374,4396 -290052,CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)=O)CCC4C3CC3OC32C1,0,0.47203067,4027 -290070,CCOC(=O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)(NC(C)=O)C(=O)OCC,0,0.24146256,11668 -290074,CSc1ncnc2[nH]ccc12,0,0.19389227,14649 -290075,O=C1NC(=O)C(Nc2ccccc2)C(=O)N1,0,0.24068975,11710 -290099,CCOC(=O)c1coc(C(=O)OCC)c1C(=O)OCC,0,0.21881346,13009 -290106,Cc1nc2ccccc2nc1-c1ccc([N+](=O)[O-])cc1,0,0.6509653,1554 -290133,CCCC1(C2CCCC2)NC(=O)NC1=O,0,0.16532926,16742 -290143,CCOC(=O)c1cnc[nH]c1=O,0,0.14420667,18265 -290160,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.3739407,6271 -290214,COc1c(N)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.5515958,2733 -290218,Oc1cccnc1CN1CCOCC1,0,0.13637337,18854 -290224,CCNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.2770644,9851 -290234,Nc1ccc2c(c1)C(O)c1ccc(Cl)cc1-2,0,0.6895971,1201 -290266,CC(=O)N(c1ccccc1)C1CCNCC1,0,0.18299472,15459 -290278,O=C(O)c1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.27981174,9723 -290281,Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2O,0,0.8335765,313 -290285,COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1,0,0.8206561,371 -290287,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C(O)CCC12,0,0.6222979,1890 -290288,CC(=O)c1ccc2c(c1)CCN2,0,0.19984639,14240 -290289,O=C(O)c1cnnc2ccccc12,0,0.08278889,22229 -290304,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Br)cc1Br,0,0.54521316,2839 -290330,CC1C(C)N(C(=O)CCCl)c2ccccc2N1C(=O)CCCl,0,0.7854903,539 -290338,ClCCN(CCCl)c1ccc(-n2cnc3c(Cl)ncnc32)cc1,1,0.4363917,4742 -290339,O=C1NC(=O)N(C2CCCCC2)CC1Br,0,0.17383125,16108 -290345,CCOc1ccc(N=Cc2ccccc2O)cc1,0,0.5404015,2900 -290364,O=C1c2ccccc2C(=O)N1C1(C(=O)NC2(C(=O)O)CCCC2)CCCC1,0,0.1617778,17012 -290420,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccccc1,0,0.32678178,7804 -290422,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)C(=O)C(C)(C)C,0,0.30002835,8868 -290424,CC(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.35667112,6785 -290436,COc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.5921895,2232 -290448,FC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2)cc1,0,0.67099965,1345 -290475,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1,0,0.5631711,2582 -290492,C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)/C=C/[C@@H](O)C(C)(C)O)[C@H]1CC(=O)NCCS(=O)(=O)O,0,0.35917938,6705 -290499,COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1OC,0,0.48022926,3873 -290534,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N12,0,0.13870457,18662 -290570,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.060752176,23021 -290621,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,0,0.4938336,3606 -290624,O=Cc1ccc(-c2cccs2)s1,0,0.46684444,4116 -290629,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1,0,0.13984747,18582 -290639,O=c1c(Cl)c(O)ccn1C1OC(CO)C(O)C1O,0,0.41834378,5136 -290673,CC(C)C(=O)Nc1cccc(COc2cccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)c2)c1,1,0.6923821,1174 -290697,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCCC2)c1,0,0.3840871,5980 -290706,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCOCC2)cc1,0,0.4364015,4741 -290788,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1,0,0.7673011,636 -290816,COc1ccccc1C=NNc1nc(C)cc(=O)[nH]1,0,0.4358154,4751 -290831,O=C(CN1C(=O)c2ccccc2C1=O)NC(Cc1ccccc1)C(=O)O,0,0.08844365,21970 -290837,COc1ccccc1C=NN=Cc1ccccc1OC,0,0.71107,1013 -290866,CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21,0,0.4392,4676 -290874,C=CC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1,0,0.7971828,482 -290925,O=C1CC=C2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCO,0,0.6378601,1708 -290927,CN(C)c1nc(NNC(=O)c2ccccc2)nc(N(C)C)n1,0,0.16312253,16913 -290972,CC12C=CC(=O)C=C1C(F)CC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.16111542,17066 -290995,O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1Cl)c1cccnc1,0,0.65757364,1486 -291102,COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1,1,0.7930536,507 -291108,Cc1cnc(C=NNC(N)=S)c2cccc(N)c12,0,0.46536675,4144 -291115,CNc1cccnc1C=NNC(N)=S,0,0.24701102,11354 -291116,CC(=O)O[C@H]1C[C@@H]2OC3C=C(C)CCC3(C)[C@@]1(C)[C@@]21CO1,1,0.47106427,4047 -291147,N#CC1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1,0,0.61853576,1933 -291150,COCCCNP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.11773657,20234 -291155,COc1ccc(C2(CO)OC(CO)C(O)C2O)cc1,0,0.369303,6413 -291159,O=c1cc(C=NNc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1,0,0.50209826,3473 -291170,O=C(CCCC(=O)NN=Cc1ccc(Cl)cc1Cl)NN=Cc1ccc(Cl)cc1Cl,0,0.8132028,403 -291171,O=C(CCCC(=O)NN=Cc1ccccc1Cl)NN=Cc1ccccc1Cl,0,0.6418374,1654 -291186,CCOP(=O)(Nc1cccc2oc(=O)c3ccccc3c12)OCC,0,0.4346513,4777 -291200,CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC,0,0.40772447,5381 -291222,Cc1cc(C)n2nc(N)nc2n1,0,0.1044356,21103 -291223,CCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S,0,0.22811902,12447 -291244,CC1(C)CCC(=NNC(N)=S)CC1,0,0.20875879,13675 -291245,COc1ccc(C(=O)C(C)C(C)=O)c(OCc2ccccc2)c1OC,0,0.29958293,8888 -291246,O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1,0,0.44425952,4563 -291253,Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2N)cc1,0,0.31375432,8312 -291263,Nc1ccc2c(c1)Cc1cc(N)c(Br)cc1-2,0,0.73885816,796 -291266,CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2=O,0,0.47182956,4029 -291334,O=C1NC2c3c(I)sc(I)c3C(=O)C2O1,1,0.535437,2970 -291387,COc1ccc(C2=NNC(=O)C2(C)Br)cc1,0,0.27391428,10002 -291410,OC(COc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.43088514,4864 -291422,COc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1,0,0.62729555,1830 -291442,CCOc1ccc(C(=O)Cc2ccccc2)cc1,0,0.5448634,2842 -291466,CC(C)CCN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.22511834,12626 -291474,CCC(CC)CN1CCC(CN2C(=O)C(=O)NC[C@@H]2[C@@H](C)CC)CC1,0,0.23670633,11906 -291513,COC(=O)[C@H](Cc1ccccc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.24552272,11442 -291533,NCC(=O)NCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0,0.068384945,22804 -291574,O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CCNCC1,0,0.1595201,17166 -291578,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1,0,0.48319536,3810 -291592,CC(=O)CC[N+](C)(C)C,0,0.21491088,13243 -291606,CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1,0,0.868652,171 -291609,COc1ccc(/C=C2/CCCC(CN(C)C)C2=O)cc1,1,0.6875147,1216 -291613,COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12,0,0.61799717,1945 -291627,C[n+]1c(-c2ccccc2)cc2c(=Cc3ccccc3)c3ccccc3n21,1,0.81736046,387 -291631,COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C,0,0.79706705,484 -291651,O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](CCO)CC1,0,0.14549315,18165 -291663,NS(=O)(=O)Cc1noc2ccccc12,0,0.15290248,17627 -291666,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.2625388,10546 -291685,COc1cc2ccc(=O)oc2c(O)c1O,0,0.42342082,5020 -291695,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.31454659,8282 -291718,NC(=O)c1ccc(N)nc1,0,0.13970776,18597 -291724,O=C1CC(c2ccccc2)Oc2ccccc21,0,0.5279401,3062 -291740,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.12073225,20029 -291753,CC(C)C[C@@H](CNCC(=O)[C@H](CC(=O)O)NC(=O)c1[nH]cnc1C(=O)N[C@H](C[NH3+])CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.1848797,15325 -291757,CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@H](C[NH3+])CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.20984854,13594 -291768,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.37396768,6270 -291776,O=c1cc(CCc2ccccc2)oc2cccc(O)c12,0,0.54611343,2826 -291792,CC1(C2CCC3(C)OC3C2)CO1,0,0.25003475,11208 -291814,O=C(NCO)c1cccnc1,0,0.1441993,18268 -291827,O=Cc1ccc(F)c([B-](F)(F)F)c1,0,0.3127633,8360 -291829,CON(C)C(=O)/C=C/c1ccc([B-](F)(F)F)cc1,0,0.4934206,3612 -291844,N#C/C(=C\c1ccc(O)cc1)C(=O)O,0,0.44640487,4526 -291859,OCC(O)C1OC(c2ccccc2)OC(CO)C1O,0,0.2629263,10529 -291898,O=C(CC(O)c1ccccc1)Nc1ccccn1,0,0.16404535,16833 -291919,N#CC12C(=O)NC(=O)C1(C#N)C21CCCC1,0,0.3340615,7543 -291932,CCC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,1,0.51318187,3299 -291942,COC1OC(CO)C(N(C)C(C)=O)C1O,0,0.2313894,12233 -292014,Brc1ccc(Br)c2cnccc12,0,0.40460905,5450 -292024,CCOC(=O)c1cocc1C(=O)O,0,0.13245241,19158 -292036,O=C(O)c1ccc(C=NNC(=O)c2cccc3ccccc23)cc1,0,0.48894265,3698 -292044,CC1(C(=O)O)CC12c1ccccc1-c1ccccc12,0,0.37781078,6175 -292057,Nc1c(Br)cc2c(c1Br)C(O)c1ccccc1-2,0,0.7580453,688 -292081,CC1=C(C)CC2(C(=O)NC(=O)NC2=O)C(C)C1,0,0.28970847,9300 -292083,COC(=O)C(=O)C1CCc2c(Cl)cc(OC)c(OC)c2C1=O,0,0.34741467,7086 -292151,O=C(O)c1ccc(C=NN=Cc2ccco2)cc1,0,0.38334218,6009 -292156,COc1ccccc1C=NN=Cc1ccccc1O,0,0.712433,999 -292157,O=[N+]([O-])c1cccc(C=NN=Cc2ccccc2O)c1,0,0.68510616,1235 -292185,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(F)c2)OC1,0,0.22756775,12478 -292211,O=[N+]([O-])c1cccc(C=NN=C2c3ccccc3-c3ccccc32)c1,0,0.81465924,396 -292215,CCCCC1C(=O)NC(=S)N(C)C1=O,0,0.15910901,17193 -292224,CC=C(CC)C1(CCC)C(=O)NC(=S)NC1=O,0,0.22271846,12775 -292225,CN1C(=O)C(C2CCCCC2)C(=O)N(C)C1=O,0,0.24087885,11696 -292229,CC=C(CC)C1(CC)C(=O)NC(=S)NC1=O,0,0.18705483,15153 -292256,N#CC(OC(=O)c1ccccc1)c1ccccc1,0,0.36895552,6426 -292262,COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1,0,0.52002627,3171 -292266,CC1CNC(=S)N(c2ccccc2)C1=O,0,0.1806023,15649 -292270,O=[N+]([O-])c1ccccc1N=Nc1c(O)[nH]c2ccc(F)cc12,0,0.6773549,1299 -292296,NC(CSC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O,0,0.5746603,2439 -292301,COc1ccc(C=C2SC(=S)NC2=O)c(OC)c1OC,0,0.6841644,1240 -292310,OCC1OC(n2ccc3c(NO)ncnc32)C(O)C1O,1,0.4230099,5033 -292322,Cc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1,0,0.7044708,1065 -292357,CCCCN1CC(COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O,0,0.23716302,11877 -292366,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C(C)C)cc3)c2S1(=O)=O,0,0.6577921,1483 -292391,COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br,0,0.22254515,12790 -292411,COc1ccc(CNS(=O)(=O)CCNCc2ccco2)cc1,0,0.21057253,13543 -292431,C#CCN(C[C@@H](CC(C)C)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1F,0,0.25035742,11190 -292443,O=Cc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.448408,4479 -292444,O=C(Cn1cc(COc2cc(F)cc(F)c2)nn1)c1ccc(O)cc1,0,0.3122635,8379 -292450,CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.32646233,7823 -292455,CCCCCCCCNS(=O)(=O)CCNC1CCCCC1,0,0.22159429,12855 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/metrics.json deleted file mode 100644 index be94fdd5d21e07bce776924eb2d04e376dc703cb..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:d9020e2099c8b005166e333e0d9ab4e614cdff678a28cd3170fa0d49780b72b0 -size 1548 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/predictions.csv deleted file mode 100644 index 879b93e52a6eb69ab4f9fade0ff0991975ac4e03..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_4/predictions.csv +++ /dev/null @@ -1,23350 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -18,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.1858614,15105 -35,O=P1(N(CCCl)CCCl)NCCCO1,0,0.24663909,11237 -49,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0,0.16918212,16362 -64,O=c1[nH]cc(F)c(=O)[nH]1,0,0.12494578,19755 -68,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.24281766,11439 -75,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0,0.19835956,14249 -91,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0,0.18380637,15252 -123,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0,0.13146397,19295 -134,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0,0.31053826,8380 -141,NCCS(=O)(=O)O,0,0.16838697,16436 -151,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.849902,199 -166,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0,0.18657309,15050 -170,Cc1cc(=O)n(-c2ccccc2)n1C,0,0.17420192,15967 -171,Cc1cccc(Nc2ccccc2C(=O)O)c1C,0,0.20046926,14090 -179,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.1410716,18563 -181,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.40334612,5503 -192,Cc1ncc([N+](=O)[O-])n1CCO,0,0.20988671,13461 -194,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.23965748,11634 -198,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.7897873,457 -203,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0,0.2045509,13817 -224,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,0,0.53167635,3021 -241,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.29829568,8838 -244,O=C(O)CCCc1ccccc1,0,0.17379506,16002 -245,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0.19222993,14663 -250,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0,0.10117291,21389 -252,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.8387959,241 -269,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.30326876,8644 -300,CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,0,0.38618913,5970 -304,CNCCCN1c2ccccc2CCc2ccccc21,0,0.40793064,5412 -322,C#CCN(C)Cc1ccccc1,0,0.27183676,9962 -324,CCN(CC)CCOC(=O)c1ccc(N)cc1,0,0.27688143,9709 -343,NC(N)=NS(=O)(=O)c1ccc(N)cc1,0,0.2028093,13916 -368,C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.3903365,5846 -374,O=C1c2ccccc2C(=O)C1c1ccccc1,0,0.4669042,4119 -382,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1,0,0.38381442,6031 -409,NCc1ccc(S(N)(=O)=O)cc1,0,0.21767573,12938 -415,C[C@H](N)[C@@H](O)c1ccccc1,0,0.23490573,11917 -431,COc1ccccc1OC[C@H](O)COC(N)=O,0,0.14827757,18004 -447,CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1,0,0.29383388,9011 -452,CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.09928096,21509 -460,CN(C)[C@H]1C(=O)C(C(=O)NCN[C@@H](CCCCN)C(=O)O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.0599136,23090 -477,CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.45480168,4328 -481,Nc1[nH]c(=O)ncc1F,0,0.15672553,17321 -488,CCCCOc1ccc(CC(=O)NO)cc1,0,0.16565673,16654 -542,CN(N=O)C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O,0,0.115335055,20431 -543,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0,0.22303973,12568 -549,CC(C)NC[C@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,0.2664997,10191 -570,C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,0,0.1791005,15602 -572,C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,0,0.2310186,12136 -585,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.37655613,6235 -602,CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O,0,0.47621235,3944 -632,C[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0,0.1396276,18674 -648,O=C(NC[C@@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0,0.2961909,8921 -679,COc1c(O)cc2c(c1O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O,0,0.59980863,2074 -696,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.43348166,4812 -710,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](O)c3ccccc3)[C@@H]2SC1,0,0.17137066,16208 -714,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,0,0.2237196,12535 -744,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0,0.4278471,4947 -745,C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1,0,0.45737356,4285 -760,Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2,1,0.30871305,8443 -782,O=C(O)/C=C/c1cnc[nH]1,0,0.14353764,18371 -785,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.40369052,5496 -806,O=[N+]([O-])c1ccc(O)c2ncccc12,1,0.5467305,2806 -812,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,0,0.58263797,2297 -813,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0.20325522,13896 -815,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,1,0.7308823,822 -848,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0,0.4162957,5223 -859,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0,0.37920186,6152 -867,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0,0.62412554,1800 -886,CCOc1cc(CNn2nnnc2N)ccc1OCC(=O)NC(C)(C)C,0,0.17824799,15663 -914,CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1,0,0.20287357,13912 -920,COc1ccc(NC2=C(C(C)=O)C(c3ccc(OC)c(OC)c3)C(C(C)=O)C(C)(O)C2)cc1,0,0.38620412,5969 -929,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)C2C1,0,0.4049957,5471 -959,CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1,0,0.08138125,22431 -981,CC1CCN(c2ncnc3ccccc23)CC1,0,0.55841076,2644 -1005,O=C(/C=C\c1ccccc1)Nc1nccs1,0,0.4321472,4847 -1017,O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1,0,0.4573171,4288 -1020,CCCN(CCC)C(=O)c1ccc2c(c1)OCO2,0,0.15255168,17661 -1029,CCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.25125524,10994 -1052,Cc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.10044425,21433 -1061,COc1ccc(N=NC2=C(O)CC(C)(C)CC2=O)c(OC)c1,0,0.29844317,8831 -1067,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(F)cc1,0,0.18016468,15515 -1087,COC(=O)c1sccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.30108398,8724 -1100,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1)C(C)C,0,0.17437859,15949 -1102,Cc1ccc(C(C)NC(=O)c2ccco2)cc1,0,0.20437358,13826 -1112,CCCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.086529404,22186 -1140,N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccccc1,0,0.8678386,152 -1142,COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1OC,0,0.43581614,4756 -1152,O=C(Nc1cccnc1)c1cccnc1Cl,0,0.17512886,15894 -1154,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.46034086,4223 -1169,O=c1c2c(ncn1CCO)nc1n2CCC1,0,0.1989543,14193 -1171,C=CCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.43507284,4781 -1174,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F,0,0.25625163,10694 -1187,COc1cccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)c1,0,0.4624457,4186 -1195,CC1CC(=S)Nc2ccccc2S1,0,0.2890716,9223 -1213,Fc1ccc(CSc2nncn2NCc2ccccc2)cc1,0,0.26921377,10086 -1221,CCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1,0,0.4002424,5591 -1239,COc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC,0,0.59232557,2170 -1273,CC(=O)NC1=NN(C(C)=O)C(c2cccs2)S1,0,0.20080854,14067 -1275,COc1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1,0,0.4714453,4023 -1310,COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1,0,0.22363898,12540 -1323,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2ccc3cc([N+](=O)[O-])ccc32)OC[C@@H]1OC(C)=O,0,0.28077382,9535 -1327,CCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.3634989,6598 -1346,CC(C)(C)c1cc(N/C=C\c2nnnn2-c2ccc(Br)cc2)no1,0,0.7169285,932 -1353,Cc1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.16340935,16819 -1357,COc1ccc(CCNC(=O)NC2CCCCC2)cc1,0,0.14565259,18212 -1369,Clc1ccccc1CSc1ncn(-c2ccccc2)n1,0,0.33662912,7439 -1370,Cc1ccc(OCCSc2nnc(-c3cccs3)n2C)cc1,0,0.21174268,13352 -1376,CCOC(=O)Nc1oc2ccccc2c(=O)c1C,0,0.26244408,10383 -1388,Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nccs1,0,0.13652651,18943 -1424,CC(=O)c1ccc2c(c1)OCO2,0,0.1554926,17421 -1435,CCOc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.2936996,9020 -1454,N#Cc1sc2nc3c(cc2c1N)CCCC3,0,0.7701302,559 -1464,COc1ccc(OC)c2c(C)cc(C)nc12,0,0.4921433,3642 -1467,N#CCCNc1c(Cl)cc(Cl)cc1C(=O)O,0,0.28498042,9375 -1480,CCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.4001792,5592 -1511,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1,0,0.2794988,9590 -1518,COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.19767399,14295 -1526,CS(=O)(=O)NCCCNc1c(Cl)cccc1[N+](=O)[O-],0,0.2569237,10657 -1542,Cc1cc(=O)c2cc(Br)ccc2[nH]1,0,0.38888782,5889 -1571,Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1,0,0.18216005,15387 -1631,Oc1ccc(Cl)cc1-c1cc(-c2ccccc2Cl)[nH]n1,0,0.731801,815 -1633,CCCCSCc1ccc(C(=O)O)o1,0,0.13478236,19071 -1635,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11079519,20739 -1636,Cc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1,0,0.24147573,11522 -1638,CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CC)CC)ccc1-2,1,0.43597677,4754 -1659,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C)C2)c1,0,0.16738012,16510 -1679,O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.2753484,9789 -1706,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC,0,0.15076245,17814 -1716,CCCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.41057676,5353 -1721,Cc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1,0,0.19193782,14685 -1730,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.08799566,22123 -1755,COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.1911927,14738 -1763,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09971429,21476 -1770,CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O,0,0.17915966,15595 -1786,CC(=NCc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.69170374,1136 -1791,N#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O,0,0.42768052,4951 -1792,CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.24246085,11468 -1798,Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1,0,0.41918677,5149 -1813,COc1ccccc1N1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O,0,0.6640313,1384 -1831,O=C(O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.3377822,7408 -1833,CC1C(C(=O)Nc2ccccc2)CCCC1(C)C(=O)O,0,0.38052535,6111 -1838,CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.12038249,20090 -1844,COC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.14685339,18123 -1851,Cc1ccc(C(=O)c2oc3ccccc3c2N)cc1,1,0.7447458,721 -1865,Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.12636308,19668 -1888,CCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12,0,0.4528505,4367 -1928,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.33862615,7374 -1980,COc1ccc(C(=O)NCC(C)C)c(OC)c1,0,0.17924216,15587 -1981,Cc1ccnc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)c1,1,0.31691164,8139 -2064,Cc1ccc(NC(=O)C2CCC(=O)N2)cc1C,0,0.115230486,20442 -2084,CCC(C)NC(=O)CSc1ccc(Cl)cc1,0,0.15135525,17757 -2088,CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1,1,0.8119908,342 -2096,CCC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.3493801,7049 -2099,CCOc1ccccc1C(=O)Nc1nnc(COC)s1,0,0.18587843,15102 -2104,CC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1,0,0.48462856,3786 -2105,CCOc1nc(NCc2ccco2)nc(Nc2ccccc2F)n1,0,0.42603296,4989 -2113,CCCn1cnc2c(=O)oc3ccccc3c21,0,0.32776782,7741 -2120,CCOC(=O)Cn1nnc(-c2ccccc2)n1,0,0.1794352,15571 -2123,CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.09626056,21672 -2131,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,0,0.18966664,14844 -2135,CCCCSc1ncc(C(=O)OCC)c(N)n1,0,0.20075214,14071 -2136,COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C,0,0.31123707,8367 -2160,CC(CN1CCOCC1)OC(=O)C(C)(c1ccccc1)c1ccccc1,0,0.31716996,8128 -2226,O=C1CC(c2ccc(F)cc2)CC(O)=C1C=NCCN1CCNCC1,0,0.29993486,8773 -2239,CC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O,0,0.28077382,9536 -2242,CCOc1ccc(-c2nnn(CC#N)n2)cc1OC,1,0.24050416,11577 -2261,CC(C)(C)NC(=O)COC(=O)c1nsc(Cl)c1Cl,0,0.120925754,20060 -2262,CCCC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1,0,0.25183648,10959 -2268,Cc1cccc(N2CCN(C(c3ccc(N(C)C)cc3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.3704296,6401 -2271,CCCn1c(C(O)c2ccc(OC)cc2)nc2ccccc21,0,0.5103987,3348 -2276,CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,1,0.6433614,1597 -2301,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1,0,0.24352838,11395 -2324,COc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1,0,0.30029753,8758 -2325,NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1,0,0.39193785,5813 -2327,Cc1cc(N2C(=O)C3CC=CCC3C2=O)no1,0,0.1284632,19493 -2345,Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1,0,0.5595633,2629 -2398,CC1(C)CC2CC(C)(CN2C(=O)Cc2ccccc2)C1,0,0.18673025,15042 -2407,CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.6513309,1504 -2415,Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1,0,0.7325952,805 -2424,Cc1csc(NC(=O)CSc2nnnn2C)n1,0,0.1569511,17294 -2433,COCCN1CC(=O)N(c2ccc(C)cc2C)C(c2ccc(N(C)C)cc2)C1=O,0,0.17708878,15764 -2443,Cc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.42582843,4993 -2444,CC(C)N(C)CCOC(=O)c1ccc2c(c1)OCCO2,0,0.1603248,17036 -2451,CCN(CC)C(=O)C1CC(=O)OC12CCCCC2,0,0.13863602,18776 -2474,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC,0,0.2957007,8938 -2501,CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(C)cc2)C1,0,0.12744837,19577 -2504,COc1cccc(NC(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)c1,0,0.18033253,15503 -2517,COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(C)cc1,1,0.52831554,3081 -2519,Cc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc32)n1C,0,0.22160047,12661 -2533,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.13016993,19382 -2541,COC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.122515485,19933 -2593,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.10010455,21452 -2595,Cc1cc(C)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(C)c1,0,0.1281257,19518 -2615,CC(C)C(OC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.2015516,14000 -2652,CCOc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)cc1,0,0.21826981,12894 -2658,CCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.09780522,21588 -2689,CCOc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.1934916,14567 -2705,CC(C)NC(=O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.26519695,10256 -2720,COc1ccc(CNC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,0,0.18296927,15317 -2722,CCOC(=O)CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N,0,0.42113152,5101 -2736,Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.17372432,16014 -2742,COc1ccc(NC(=O)N2CCCC(C(=O)NC(C)C)C2)cc1,0,0.13792989,18834 -2743,Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)CO2,0,0.16133687,16964 -2745,Cc1cc(C)c(NC(=O)C2CCN(c3cnccn3)CC2)c(C)c1,0,0.22060919,12720 -2749,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)C1,0,0.16261128,16869 -2751,CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.6082104,1967 -2764,CCC(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.19746439,14312 -2773,NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.19373196,14545 -2814,Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1,0,0.56543124,2536 -2817,CCCn1nnnc1SCC(=O)N1CCCC1,0,0.107035026,21002 -2840,Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1,0,0.33842865,7384 -2841,CCCn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.17480688,15917 -2845,CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.24120854,11538 -2853,COCCNC(=O)C(C)OC(=O)c1cc2sccc2n1C,0,0.19581026,14421 -2920,CC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,0,0.32209086,7937 -2926,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl,0,0.25496805,10770 -2970,NC(=O)CC(c1ccccc1)c1ccco1,0,0.2008641,14058 -2977,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.1390215,18742 -3016,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.13295308,19197 -3019,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C,0,0.24166183,11506 -3023,CCOCC(=O)Nc1nc2ccccc2s1,0,0.26818523,10126 -3028,Cc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1,0,0.4605629,4220 -3033,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.15853725,17175 -3052,CCCC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.47357452,3983 -3054,COCCn1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCOCC1,0,0.15971896,17086 -3060,Cc1ccccc1OCCn1cnc2c(N)ncnc21,0,0.33707425,7426 -3084,CC(=O)N(C)c1nnc(-c2ccccn2)s1,0,0.25309086,10881 -3086,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccc1,0,0.6236846,1805 -3098,COc1ccc(C2(NC(C)=O)CCN(C(=O)c3cccs3)CC2)cc1,0,0.21152826,13366 -3114,COC(=O)C1(Cc2ccccc2)NC(c2ccc(F)cc2)C2C(=O)N(C)C(=O)C21,0,0.19097021,14757 -3125,COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,0,0.2603914,10486 -3151,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccncc2)cc1,0,0.080635704,22473 -3166,CSCCC(NC(=O)c1cc(C)oc1C)C(=O)O,0,0.12088256,20064 -3174,CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.3227642,7912 -3181,CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O,1,0.91480607,49 -3183,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1,0,0.07094649,22817 -3243,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1OC,0,0.10924065,20857 -3254,CC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.16089796,16996 -3260,CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1,0,0.2864261,9321 -3326,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1,0,0.097473904,21599 -3327,COc1ccc(N(CCC#N)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3401967,7317 -3352,CCC(c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1,0,0.20012276,14114 -3359,CCOc1cc(S(=O)(=O)N(CC)CC)c(OCC)cc1-n1cnnn1,0,0.119377784,20167 -3360,CCC(=O)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.38238096,6068 -3374,CCCCOC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.11874579,20213 -3381,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccccc2)CC1,0,0.2789497,9614 -3388,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.16865923,16407 -3403,Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1,0,0.15690474,17300 -3405,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)cc1,0,0.34242597,7254 -3407,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1,0,0.18742748,14997 -3409,CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.41898188,5153 -3411,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1,0,0.3426139,7249 -3421,COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.42897776,4919 -3426,Cc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.33551583,7484 -3434,CN(C)N=Nc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.21672824,13007 -3448,CC(C)(C)CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2cnccn12,0,0.6597556,1417 -3460,Cc1c(C=O)cnn1CCC(=O)O,0,0.33282393,7565 -3464,Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)N(C)C)cc2c1,0,0.21174905,13350 -3465,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1Cl,0,0.18391208,15243 -3466,CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1,1,0.76054984,630 -3473,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.12796222,19535 -3477,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1,0,0.4788144,3890 -3501,N#CC(c1ccc(O)cc1)N1CCOCC1,0,0.27942052,9595 -3506,COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccc2Cl)ccc1-n1cnnn1,0,0.36550415,6552 -3545,COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1,0,0.15966198,17096 -3550,O=C(NCc1ccco1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1,0,0.2117001,13356 -3587,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.35693556,6814 -3600,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)cc1,0,0.08414374,22314 -3639,COc1cc(S(=O)(=O)n2nc(C)cc2C)c(OC)cc1Cl,0,0.21079655,13408 -3653,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,0,0.10537861,21115 -3665,O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.15438858,17508 -3677,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.21244538,13303 -3717,CS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.11200442,20650 -3727,O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(c2cccnc2)CC1,0,0.22858489,12260 -3732,CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.20081161,14064 -3737,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC,0,0.23547123,11890 -3741,CCc1c(C)nc(Nc2nc(C)c3ccc(OC)cc3n2)[nH]c1=O,0,0.59462684,2143 -3754,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11456505,20489 -3761,COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl,0,0.25026992,11050 -3768,N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1,0,0.5769052,2373 -3790,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.23912652,11669 -3805,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC,0,0.24018557,11598 -3808,CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1,0,0.3004822,8752 -3817,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.07277897,22760 -3825,CCOC(=O)Cc1csc(NS(C)(=O)=O)n1,0,0.12388949,19834 -3845,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.21863127,12864 -3849,Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,1,0.6607264,1409 -3855,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.11331838,20557 -3871,CCc1nccn1S(=O)(=O)c1ccc(OC)c(C)c1C,0,0.26278102,10366 -3883,COc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.42046973,5122 -3888,CC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C,0,0.1721892,16131 -3906,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.32562044,7824 -3911,CC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.1080081,20944 -3917,Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)CC2CCCO2)ccc1-n1cnnn1,0,0.4209207,5107 -3922,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.18503076,15168 -3950,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1,0,0.27383384,9850 -3957,CCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.18157658,15420 -3971,CCOC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.25515923,10753 -3973,CN(C)CCCN1CC(C(=O)O)CC1=O,0,0.09825827,21563 -3990,COc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1,0,0.11692431,20338 -4002,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.3654505,6554 -4013,O=P(NS(=O)(=O)c1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.3436728,7208 -4023,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.24643627,11243 -4026,O=P(NS(=O)(=O)c1ccc(Cl)cc1)(Oc1ccccc1)Oc1ccccc1,0,0.44309244,4589 -4035,Cc1ccc(NC(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.17975271,15544 -4037,CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1,0,0.20570946,13720 -4052,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.21679698,13003 -4059,CCn1nc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1C,0,0.27606994,9754 -4060,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.107908376,20949 -4075,Cc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.20631137,13678 -4086,C=CCc1c(C)nc(N)[nH]c1=O,0,0.13774262,18854 -4088,Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.13828366,18800 -4109,O=C1CCCc2oc3ccc(O)cc3c21,0,0.48664662,3743 -4114,CCO/C(=C/c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])CC,0,0.41813976,5174 -4118,CC(Oc1ccccc1)C(=O)Nc1cccc(F)c1,0,0.17928284,15582 -4126,CCN(CC)C(=O)C(Sc1ccccc1)c1ccccc1,0,0.30884784,8438 -4142,CCOC(=O)Cn1cc(C=O)c2ccccc21,0,0.33906898,7354 -4153,Cc1ccccc1CN1C2=NCCCN2c2ccccc21,0,0.4369847,4734 -4161,Cc1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.16503817,16693 -4177,CCCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.18067178,15489 -4187,CC(C)C(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.18597478,15092 -4192,CC(C)Cc1nnc(NS(C)(=O)=O)s1,0,0.20447236,13823 -4198,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O,0,0.16067433,17014 -4200,Cc1cc(COc2ccccc2O)on1,0,0.27487224,9813 -4207,CCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O,0,0.18649077,15055 -4214,CCCc1c(C)[nH]c2ccccc2c1=O,0,0.30169794,8704 -4221,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)ccc1O,0,0.14239351,18455 -4307,Cc1cc(NCC(C)C)n2ncnc2n1,0,0.21105179,13391 -4311,O=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1,0,0.20096637,14050 -4315,CCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12,0,0.3203658,7999 -4324,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1,0,0.21690808,12990 -4338,COc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1,0,0.5598018,2622 -4375,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1,0,0.20161147,13995 -4377,Cc1cc(SCCOc2ccccc2)nc(N)n1,0,0.27028164,10039 -4386,Cc1ccccc1-c1nc2cc(Cl)ccc2o1,0,0.5853922,2261 -4394,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccccc2)C1,0,0.30799842,8466 -4397,c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.8747682,129 -4408,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.14955801,17903 -4413,Nc1nc(CSCCO)nc(Nc2ccc(F)cc2)n1,0,0.29648322,8908 -4422,COc1ccc(/C=C2\CCOC2=O)cc1,0,0.34032667,7312 -4424,Cc1ccc(NC(=O)c2ccccc2)cc1,0,0.30645618,8523 -4434,O=C(Nc1ccccc1)N1CCOCC1,0,0.097026914,21624 -4451,CCOc1ccc2nc(SCC)[nH]c2c1,0,0.3120372,8331 -4453,O=C(Nc1ccccc1)c1ccncc1,0,0.14893661,17958 -4537,Cc1ccc(-c2nc3ccccc3n2C)o1,0,0.395502,5716 -4538,Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1,0,0.2539012,10839 -4550,CCCSc1nc(C)cc(C)c1C(N)=O,0,0.18984686,14825 -4555,Cc1ccc(SCCNC(=O)c2ccccc2)cc1,0,0.25183746,10958 -4561,CCOC(=O)C(C)CC(C)C(=O)N1CCOCCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1,0,0.07886053,22549 -4581,CC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.22106867,12692 -4586,Cc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.3865678,5959 -4597,COc1ccc(CC(=O)N2CCCc3ccccc32)cc1,0,0.27540106,9787 -4601,CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc(C)cc2)n1,0,0.42272547,5078 -4604,Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1,0,0.13878772,18761 -4626,CCCCOc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1,0,0.5011385,3496 -4648,CCCCSc1nnc(-c2ccc(C)cc2)n1C,0,0.18618841,15081 -4676,CCNc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1,0,0.2542192,10816 -4686,CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1C,0,0.17568982,15852 -4700,CCN(CC)CCCOC(=O)C(OC(C)C)(c1ccccc1)c1ccccc1,0,0.4424867,4602 -4702,COc1cc(C(=O)NCC2CCCO2)cc(OC)c1OC,0,0.18854779,14923 -4706,O=C/C(=C\Nc1ccccn1)c1nc2ccccc2o1,1,0.72106093,901 -4708,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(C)cc1,0,0.33493337,7503 -4726,CCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N,0,0.15320708,17598 -4733,CCOCCc1nnc(N)s1,1,0.13788934,18838 -4792,CCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,0,0.57869357,2351 -4821,Cn1c(NN)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.42332247,5067 -4827,CCC(C)N1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,0,0.13141109,19301 -4829,CCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.17546621,15867 -4832,Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1,0,0.87472194,130 -4833,COc1ccc(Br)cc1CN1CCCCCCC1,0,0.3024391,8675 -4838,COCCNC(=O)C(=O)Nc1ccc(Br)cc1,0,0.15630156,17359 -4842,O=C(Nc1ccccn1)c1cc2ccccc2o1,0,0.2476746,11191 -4856,CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1,0,0.2780855,9655 -4858,Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C,0,0.33392444,7533 -4862,COc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.37149742,6373 -4884,O=C(N/N=C/C=C/c1ccco1)c1cccnc1,0,0.38527465,5999 -4887,COc1ccc(C2OCC3(CO2)SC(N)=NC3=O)cc1,0,0.25691262,10658 -4899,CCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1,0,0.21614468,13051 -4921,CCOC(=O)C(=O)NC1CCSC1=O,0,0.1497512,17888 -4928,CC(=O)c1cc(F)c(N2CCOCC2)cc1C,0,0.18728143,15010 -4944,CCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1,0,0.22031587,12744 -4955,CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12,0,0.67414844,1282 -4990,CC(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13516942,19043 -5005,CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1,0,0.25514048,10757 -5008,Cc1ccc(Cn2c(=N)n(CC(O)COc3ccccc3)c3ccccc32)cc1,0,0.8248554,290 -5029,CCN(CC)CC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,0,0.20626992,13681 -5072,CCOc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.45770591,4278 -5073,N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.19048488,14781 -5075,CCOc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.17215908,16137 -5095,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccccc2)c1C#N,0,0.26105267,10447 -5104,O=C(CCCOc1ccc(Cl)cc1Cl)n1nnc2ccccc21,0,0.30430737,8597 -5127,CC(=O)NNC(=O)c1ccncc1,0,0.08983263,22022 -5150,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,0,0.50358397,3458 -5156,COc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1,0,0.39181796,5817 -5161,Cc1cccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.4857623,3757 -5207,O=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)cc2)cc1,0,0.43048978,4884 -5224,CCOc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.23917733,11663 -5226,O=C(Nc1cccc(Cl)c1Cl)C1CC(=O)N(c2ccc(Br)cc2)C1,1,0.38290662,6055 -5241,CNC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.11136105,20688 -5255,COc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(OC)c2OC)CC1,0,0.4229081,5075 -5313,Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C,0,0.23031531,12176 -5328,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1,0,0.1411954,18553 -5332,OC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.2725836,9930 -5352,CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.48242065,3823 -5371,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.21366057,13223 -5392,c1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.10800191,20945 -5393,COc1cc(NC(=O)c2ccccc2)c(OC)cc1Cl,0,0.39512417,5727 -5407,CC1=NNC(=O)C1C(c1ccc(F)cc1)C(C#N)C#N,0,0.31504104,8211 -5429,CC1(CBr)Cn2c(nc3ccccc3c2=O)S1,0,0.25370848,10850 -5456,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.34263512,7248 -5470,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(Br)cc1,0,0.45018235,4422 -5485,Cc1nc2ccccc2c2nc(N)nn12,0,0.27727717,9694 -5498,COc1ccc(CCNC(=O)C(=O)NCC2CCCO2)cc1,0,0.14205699,18487 -5540,Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1,0,0.29325905,9041 -5570,Clc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.2662023,10206 -5573,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NC(C)(C)C,0,0.41227925,5314 -5575,CC1CCc2c(sc(N)c2C(=O)OC(C)C)C1,0,0.35219333,6959 -5583,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1,0,0.41502836,5256 -5600,COc1cc(OC)cc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.122203305,19958 -5615,CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1CC,0,0.12472948,19773 -5643,CCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C,0,0.27076542,10010 -5648,Cc1ccc(C(=O)N/N=C2\SCC(=O)N2c2cc(C)ccc2C)cc1,0,0.3989163,5627 -5657,CC1CC2(NC(=O)NC2=O)C(C)CN1C,0,0.1762232,15822 -5670,O=C(NCCc1ccc(F)cc1)c1cccs1,0,0.20819293,13558 -5676,CCOc1ccc(C(=S)N2CCOCC2)cc1OC,0,0.2007342,14072 -5682,CCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N,0,0.28756657,9275 -5688,CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4)ccc1c23,0,0.6279662,1762 -5690,Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1,0,0.4627058,4180 -5693,CCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12,0,0.33530506,7496 -5706,C=CCNC(=S)NNC(=O)c1ccc(OCCC)cc1,0,0.15662533,17327 -5725,CCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.2008099,14066 -5757,CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.25609562,10707 -5770,COc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1,0,0.43341514,4817 -5775,CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1,0,0.68626386,1176 -5776,Cc1cc(N2CCOCC2)nc2ccccc12,0,0.28816897,9255 -5781,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(N)=O)cc1,0,0.14192791,18495 -5803,Cc1cc(C)c(C#N)c(SCc2ccccc2)n1,0,0.43171257,4859 -5811,CCCCS(=O)(=O)C1CCS(=O)(=O)C1,0,0.14177181,18507 -5825,COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3C)o2)c2ccc(F)cc2)cc1,0,0.5435915,2845 -5882,Cc1cccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c1C,0,0.23204477,12075 -5897,Cc1ccc(/C=N/NC(=O)CC2N=C(Cc3ccccc3)NNC2=O)cc1,0,0.36104792,6675 -5899,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.05128252,23217 -5907,CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11562134,20410 -5911,CCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12,0,0.25150725,10977 -5922,CCOc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)cc1,0,0.57568973,2393 -5928,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccccc1,0,0.13966097,18668 -5945,Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2)o1,0,0.31400108,8246 -5947,CCCCC(c1nnnn1CCOC)N1CCN(CC)CC1,0,0.17047353,16276 -5964,CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C,0,0.31661734,8152 -5996,CCNc1nc(NCC)nc(C(=O)NN)n1,0,0.2944754,8984 -6002,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2C)n(C)c1=O,0,0.17374025,16009 -6040,CNC(=O)c1ccccc1NC(=O)c1ccco1,0,0.19186777,14692 -6050,COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1,0,0.35726723,6802 -6057,CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.5001302,3509 -6060,COn1c(=O)c(=O)n(OC)c2ccccc21,0,0.22702603,12356 -6076,COc1ccc(CCN2C(=O)C3CC=C(C)CC3C2=O)cc1OC,0,0.15929583,17124 -6078,CCOCCn1c(C(C)O)nc2ccccc21,0,0.25375316,10845 -6080,Cc1ccc(NC2=NCC(=O)N2Cc2ccccc2)c(C)c1,0,0.38980824,5861 -6082,c1ccc(-c2cn3c(n2)SCC3)cc1,0,0.23186445,12079 -6086,Cc1ccc(CSc2nc3ncccc3[nH]2)cc1,0,0.36369008,6593 -6096,Cc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.28317696,9447 -6101,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCSCC1,0,0.2916254,9104 -6103,CCCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.4019019,5546 -6120,Cc1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.17323057,16050 -6122,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1,0,0.20415266,13842 -6126,COc1ccc(CC(=O)NCCN2CCCC2)cc1,0,0.12220939,19957 -6137,Nc1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1,0,0.59418786,2151 -6145,CCOC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.18610644,15085 -6147,CCCC(=O)n1nc(-c2ccco2)nc1N,0,0.10510489,21134 -6151,CCOc1cc(C(C#N)N2CCCCC2)ccc1OC,0,0.22158992,12665 -6175,CNC(=O)C1CC(=O)N(Cc2ccc(OC)c(OC)c2)C(=Nc2ccc(OC)cc2)S1,0,0.30337125,8635 -6176,CC(CN1CCN(C)CC1)OC(=O)c1ccccc1,0,0.22799413,12301 -6177,O=C(Nc1ccccc1N1CCCCC1)c1ccco1,0,0.47585306,3953 -6188,COC(Cn1c(C)c(C(C)=O)c(C(C)=O)c1C)OC,0,0.17118348,16218 -6192,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1,0,0.12150852,20011 -6227,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2,0,0.15617529,17368 -6245,Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C,0,0.27132744,9981 -6261,Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1,0,0.45264181,4369 -6282,CCOC(=O)c1cc2cc(OC)ccc2nc1C,0,0.43756366,4727 -6283,Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.25116092,11003 -6298,CCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.45498997,4327 -6315,Cc1cccc(OCC(=O)Nc2cc(C)on2)c1,0,0.16085993,16999 -6317,CCc1ccc(C(=O)COC(=O)c2cnccn2)cc1,0,0.16619124,16603 -6319,CNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.25465286,10791 -6320,CCOC(=O)C1=NNC2C(=O)N(CC)C(=O)C12,0,0.12179808,19982 -6332,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)nc1C,0,0.5355073,2964 -6370,COc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.21353973,13234 -6372,CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C,0,0.58621126,2251 -6382,COC(=O)c1cc(Cl)c(NC(=O)c2cc3ccccc3o2)cc1OC,0,0.5819701,2312 -6387,CNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.1395996,18679 -6392,CC1CC(O)(Cc2ccccc2)C(C)CN1C,0,0.27322537,9889 -6425,N#CCCN1CCNCC1,0,0.16822627,16449 -6478,COc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1,0,0.32411325,7868 -6480,COc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1,0,0.26797837,10132 -6486,OCCNc1nc(Nc2ccccc2)nc2ccccc12,0,0.5734794,2430 -6511,O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1,0,0.19653438,14371 -6535,COc1cccc(NC2C=CS(=O)(=O)C2)c1,0,0.1422545,18468 -6546,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccccc2)cc1,0,0.25977242,10511 -6561,COC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,0,0.15249607,17665 -6593,COC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.15443474,17504 -6595,CCC(C)NC(=O)C1CCCN(c2nc(C)cc(OC)n2)C1,0,0.11092595,20725 -6617,CCCCNC(=O)CC1SC(=NCC)N(CC)C1=O,0,0.07640112,22643 -6637,CCOc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.12987433,19403 -6664,CN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.20803104,13565 -6694,CCc1nnc(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)s1,0,0.17134225,16210 -6722,C/C=C/C(=O)Nc1nnc(C(C)C)s1,0,0.4298475,4898 -6733,O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)NCc1ccc(F)cc1,0,0.14567234,18211 -6737,NC(=O)C1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1,0,0.10591692,21075 -6741,COC(=O)c1cc(-c2ccccc2)sc1N,0,0.2541659,10818 -6750,COC(=O)c1cc(-c2ccccc2)on1,0,0.24335632,11411 -6773,COc1ccc(Nc2nc(N)nc(COc3ccc(OC)cc3)n2)cc1,0,0.62069815,1835 -6774,N/C(=N\OC(=O)Cc1ccccc1)c1ccccn1,0,0.15058129,17831 -6786,Cc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1,0,0.21025227,13436 -6793,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC1CCCO1,0,0.14030792,18615 -6795,Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.10256853,21296 -6808,CN(Cc1ccccc1)C(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.18628551,15069 -6809,Cc1cccc(NC(=O)CN2C(=O)CNC2=O)c1,0,0.09817176,21570 -6831,COc1ccc(Cl)cc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.2879466,9259 -6839,CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.1474132,18079 -6854,CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C,0,0.3685251,6466 -6879,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.840533,232 -6886,c1ccc(CNCC2COc3ccccc3O2)cc1,0,0.32518482,7836 -6903,O=C(Nc1cccnc1)c1cc(-c2ccccc2)on1,0,0.37670052,6231 -6910,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.20288678,13911 -6934,CCC(=O)c1ccc(N2CCCC2)c(F)c1,0,0.31355384,8270 -6939,O=C(c1cccc(Br)c1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.08943408,22043 -6943,COc1cccc(-c2nnc(SCc3ccccn3)n2C)c1,0,0.1343583,19101 -6972,CCC(=O)Nc1ccc(N2CCC(C)CC2)cc1,0,0.36695334,6514 -6973,COc1ccc(CNC2CCCC2)c(OC)c1OC,0,0.3518064,6971 -7013,CCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.23791821,11740 -7052,Cc1cc(NC(=O)C2CC(c3ccccc3Cl)=NO2)no1,0,0.30747464,8485 -7058,COCCNC(=O)c1ccc2snnc2c1,0,0.10630367,21056 -7060,Cc1cc(Cl)ccc1OCCCC(=O)NCC1CCCO1,0,0.2175687,12943 -7075,C(=N/n1cnnc1)\c1nc2ccccc2[nH]1,0,0.2652392,10254 -7080,Cc1cc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)no1,0,0.17044193,16278 -7089,Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O,1,0.96267426,5 -7113,CC(=O)Nc1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.29885352,8815 -7114,COc1ccc(NC2=NCC(=O)N2c2ccccc2F)cc1,0,0.41602692,5231 -7116,COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1C(C(=O)OC)CC2,0,0.51172656,3329 -7135,Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.20922306,13497 -7169,COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.22797668,12304 -7171,CCCNC(=O)N1CCC(C(=O)c2cccc(F)c2)CC1,0,0.09763986,21594 -7172,Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1,0,0.47695646,3929 -7179,CC(=O)c1sc(NC(=O)C(C)C)nc1C,0,0.25091368,11024 -7181,COCC(C)NCc1cccc(C)c1,0,0.23375201,11984 -7196,CCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1,1,0.4270083,4967 -7216,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1OC,0,0.07213909,22781 -7254,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]c1=O,0,0.123812996,19840 -7281,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.26564127,10239 -7282,Cc1cccc(NC(=S)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1,0,0.19867055,14221 -7290,C=CCN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0,0.6303979,1728 -7320,CCN(CC)CCOC(=O)CCc1cccc2ccccc12,0,0.30930656,8417 -7322,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.19339365,14573 -7325,CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccc(OC)cc3)c12,0,0.52294797,3166 -7362,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F,0,0.16279915,16856 -7363,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c1C,0,0.33607382,7465 -7374,CN(C)CC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21,0,0.8885444,91 -7397,COC(=O)c1ccc(Oc2ccc3nncn3n2)cc1,0,0.18237534,15370 -7404,Cc1nc(Cl)c(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1[N+](=O)[O-],0,0.6248723,1788 -7496,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12904182,19455 -7511,CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.09208507,21903 -7534,Cc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1,0,0.19843662,14243 -7550,Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.3303907,7642 -7552,COC(=O)[C@@H]1[C@@H](C#N)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N,1,0.8786726,120 -7573,N#Cc1c(/N=C/c2cc(Br)cs2)sc2c1CCC2,0,0.6289727,1742 -7603,CS(=O)(=O)N(CC(=O)NCc1ccccc1)C1CCCCC1,0,0.078943156,22546 -7619,O=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1,0,0.37022772,6406 -7629,Cc1nnsc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.35524207,6873 -7634,CC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2,0,0.44233784,4607 -7644,Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.39549902,5717 -7645,CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.2054299,13746 -7651,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.21643463,13030 -7657,Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C,0,0.09529698,21733 -7703,Cc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,0,0.38996908,5857 -7721,Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1,0,0.43786258,4722 -7732,CCOc1cc(C(=O)O)cc(Cl)c1OC,0,0.2134215,13244 -7740,COc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CCCC3)cc1,0,0.7071295,1015 -7748,COc1ccccc1C(=O)NC1CCCCCCC1,0,0.18890418,14901 -7757,CCNS(=O)(=O)c1ccc(C)c(-n2cnnn2)c1C,0,0.17944986,15570 -7760,CCCCCCC(=O)Nc1nnc(CC)s1,0,0.15202369,17704 -7763,COc1cccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)c1,0,0.2518346,10960 -7783,CCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.15822123,17208 -7788,O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccccc2)cc1,0,0.2609016,10458 -7803,Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1,0,0.32166174,7950 -7824,Cc1ccc(OCCCn2cc(C#N)c3ccccc32)cc1,0,0.6957095,1108 -7833,COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.1742821,15959 -7838,Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.52724534,3100 -7841,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.4329236,4828 -7845,Nc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1,0,0.67855984,1228 -7847,COc1ccc(-n2c(C)csc2=S)cc1,0,0.313956,8247 -7849,CCCNS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.16112265,16982 -7852,O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OCCO2,0,0.39115345,5830 -7860,C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1,0,0.27671295,9719 -7872,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,0,0.48818183,3712 -7873,COC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1,0,0.15501934,17452 -7889,Cc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1C,0,0.34350398,7215 -7904,NC(=O)c1ccccc1NC(=O)NC1CCCCC1,0,0.13387343,19131 -7919,CCc1cc(C(=O)Nc2ccc(C)cc2Br)cs1,0,0.3999867,5602 -7950,CCC(=O)NC(Nc1cc(C)cc(C)n1)(C(F)(F)F)C(F)(F)F,0,0.20103309,14045 -7964,N=C1C(=O)OCC1c1cc(Cl)ccc1NC(=O)Nc1ccccc1,0,0.530136,3053 -7974,CC(C)NC(=O)CSCc1c(F)cccc1Cl,0,0.16950464,16340 -7983,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1,0,0.07075632,22822 -8033,CC(=O)NCCCOc1ccccc1,0,0.15290397,17625 -8036,Cc1ccc(-c2csc(SCC(=O)Nc3cc(C)on3)n2)cc1,0,0.27284268,9907 -8050,CSc1nnc(COc2ccc(C)cc2)n1N,0,0.18535146,15139 -8086,COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1OC,0,0.2608605,10460 -8092,Nc1ccc2nc(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2c1,0,0.8561259,181 -8098,CCCNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C,0,0.09277453,21866 -8127,COC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)cc(C)n1)C(F)(F)F,0,0.19661543,14365 -8139,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(C)cc2)C1,0,0.26616532,10210 -8141,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1,0,0.2762514,9743 -8166,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccccc1,0,0.22584116,12419 -8182,C[C@H]1CCC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.16600084,16614 -8187,COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.17766938,15713 -8188,Cc1ccccc1COC[C@H](CC(C)C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.33555886,7483 -8189,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.1379518,18832 -8206,COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1,0,0.7009065,1070 -8217,COc1ccc(Br)c2oc(S)cc(=O)c12,0,0.4535892,4355 -8246,Cc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1,0,0.33643568,7450 -8247,O=C(Nc1ccccc1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.2105195,13422 -8275,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1,0,0.15867768,17159 -8298,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1,0,0.21625403,13043 -8300,O=C(c1cccc(Cl)c1)N1CCC(=O)N(C(COCc2ccccc2)Cc2ccccc2)CC1,0,0.462799,4179 -8307,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1,0,0.08501286,22265 -8329,COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1,0,0.58202344,2311 -8341,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)C(C)C)CC2)cc1,0,0.22491075,12466 -8345,Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.21089254,13402 -8351,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.04092879,23312 -8355,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.27716145,9698 -8367,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.14366855,18354 -8394,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.104907066,21149 -8402,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.16566668,16652 -8406,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.17679264,15786 -8411,Cc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1,1,0.7924208,438 -8415,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC1=O,0,0.15028048,17855 -8418,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.109383576,20849 -8424,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl,0,0.74942696,699 -8429,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1,0,0.17161317,16188 -8435,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.093377136,21836 -8443,Cc1ccc(-c2cc(=O)c3ccc(F)cc3[nH]2)cc1,0,0.7799965,497 -8465,O=C(NCc1ccccc1)c1cccc(Br)n1,0,0.26074016,10466 -8470,C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.20482296,13794 -8487,C[C@@H]1CCC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.16600084,16615 -8490,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.16347195,16813 -8496,C[C@@H]1CC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.2448977,11319 -8505,O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.25200292,10949 -8506,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1,0,0.21625403,13044 -8522,C[C@@H]1CCC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.16600084,16616 -8534,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccc(Cl)cc1,0,0.7642917,597 -8535,C=CCOc1ccc(Br)cc1/C=N/O,0,0.59697527,2117 -8537,NC(=O)N1OCC2COc3ccc4ccccc4c3C21,0,0.25847736,10584 -8544,NC(=O)Nc1ccc(F)cc1,0,0.16907245,16374 -8553,COc1ccc(C(=O)Nn2cnnc2)cc1,0,0.14184582,18498 -8573,Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(Cl)c3)no2)c1Cl,0,0.7913129,445 -8585,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.38386768,6029 -8586,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1,0,0.10902628,20873 -8601,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccccc1,0,0.40121466,5557 -8626,CCNC(=O)c1sccc1-n1cccc1,0,0.18724486,15012 -8639,O=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.47641733,3940 -8650,Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1,0,0.5622724,2584 -8668,N#C/C(=C\c1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1,0,0.71705157,931 -8676,Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1,0,0.3434177,7220 -8677,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.17863487,15631 -8678,O=c1oc(-c2ccc(Br)o2)nc2ccccc12,0,0.4523942,4373 -8683,Cn1nc(-c2ccccc2)c(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl,0,0.77558905,524 -8692,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,0,0.19008069,14813 -8696,CCOC(=O)C(CC)(CC)/C(C)=N/NC(=O)CC#N,0,0.2013399,14019 -8712,COc1ccc(CNC(=O)Oc2ccccc2)cc1Cl,0,0.2885744,9238 -8715,Cc1cc(N)n2ncc(-c3ccc(F)cc3)c2n1,0,0.50691795,3398 -8731,COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C,0,0.4949071,3593 -8747,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.55069375,2759 -8751,CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1c(Cl)cccc1Cl,1,0.81686366,320 -8752,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(C(F)(F)F)c1,0,0.31872004,8065 -8758,CCc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,0,0.5772365,2368 -8759,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Cl)c1,0,0.69905496,1087 -8772,NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.22332412,12554 -8796,CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1,0,0.23262598,12037 -8807,Cc1cc(Cl)ccc1NC(=O)Nc1c(C)n(-c2ccccc2)c(=O)n1C,0,0.3959239,5697 -8866,CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1,1,0.5886958,2216 -8882,Cc1nnc(NC(=O)c2cccc(Br)c2)s1,0,0.13489634,19064 -8883,CCOP(=O)(OCC)C(CC)N1CCOCC1,0,0.14480504,18272 -8893,CC(=O)N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.32258245,7921 -8898,CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.21977274,12780 -8948,Cc1ccc(/C=N/NC(=O)Cn2cncn2)cc1,0,0.21207851,13332 -8957,Cc1ccc(C)n1-c1sccc1C(=O)O,0,0.1495282,17909 -8974,COC(CNc1cc(=O)oc2ccccc12)OC,0,0.1432395,18397 -8987,Cc1ccc(OCCSc2nc(NC(C)C)nc(NC(C)C)n2)cc1,1,0.3933724,5781 -9022,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccco1,0,0.43568125,4762 -9030,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O,0,0.11380444,20528 -9045,COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1OC,0,0.67007446,1329 -9053,COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1,0,0.69388604,1120 -9054,COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1,0,0.72596985,858 -9090,CCOC(=O)/C(CCC[N+](C)(CC)CC)=N\O,0,0.26702607,10170 -9101,CCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O,0,0.07752715,22598 -9103,CCCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2,0,0.44998792,4427 -9120,CCC(C)(C#CCN1CCCCC1)OCCC#N,0,0.18142742,15431 -9162,CCOC(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.10303954,21260 -9171,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1,0,0.09624298,21673 -9173,COCCn1c(=O)c2cc3c(=O)n(CCOC)c(=O)c3cc2c1=O,0,0.22435278,12499 -9177,CCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.26255295,10377 -9190,Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.17378345,16005 -9201,c1ccc(C2=Nc3ccccc3OC2)cc1,0,0.38938686,5871 -9205,O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1,0,0.330741,7631 -9208,CO/N=C\Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)OC,0,0.28961337,9203 -9211,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2c(F)cccc2F)c1S(C)(=O)=O,0,0.4633542,4169 -9232,Cc1cccc(-c2noc(CCC(=O)NCc3ccco3)n2)c1,0,0.18470344,15192 -9241,Cc1cc(C)n(CC(O)Cn2ccc3ccccc32)n1,0,0.27956852,9588 -9260,c1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.22816792,12288 -9271,Cc1ccc(-n2c(C)nn(-c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1,0,0.36340517,6603 -9277,Cc1nn(CC#N)c(=O)n1-c1ccccc1,0,0.17050499,16272 -9289,Cc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,0,0.43657532,4743 -9291,CC(C)OCCCNC(=O)C(C)Oc1ccccc1,0,0.13801585,18826 -9308,Cc1nn(-c2ccc(Cl)c(Cl)c2Cl)c(=O)c2ccccc12,0,0.63416636,1683 -9311,C=CCOC(=O)Nc1snnc1C,0,0.20706272,13628 -9339,O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccc(Cl)cc1,0,0.5862878,2248 -9344,COc1ccc(N/N=C(\C=N\O)C(=O)c2ccc(OC)cc2)cc1,1,0.70261574,1051 -9347,CC1(c2ccc(Cl)c(Cl)c2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.7604187,631 -9361,Cn1nc(-c2ccccc2)c(CSc2ccccc2Cl)c1Cl,1,0.80631024,374 -9369,CC1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC(C)O1,0,0.11540681,20425 -9384,O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.37742952,6199 -9409,CN(C)C(C/C=N/OCc1ccccc1Cl)=C(C#N)C#N,0,0.3584403,6758 -9414,O=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O,0,0.42022362,5130 -9420,CCOC(=O)c1c(C(F)(F)F)nc2ncccn12,0,0.18909067,14891 -9421,COc1cccc(CNC(=O)c2cnc(-c3ccccn3)nc2C(F)(F)F)c1,0,0.43995294,4662 -9430,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)o1,0,0.37194803,6360 -9451,CSc1ccccc1NC(=O)c1cc(C)on1,0,0.28659695,9314 -9525,N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(Cl)cc1,0,0.7556166,661 -9527,CC(=O)Nc1ccc(-c2nnc(SCc3ccccc3C#N)n2C)cc1,0,0.1920675,14672 -9528,Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccccc1,0,0.36596826,6542 -9536,O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1,0,0.5476597,2799 -9541,O=C(O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,0,0.23594056,11856 -9548,CSc1cccc(NC(=O)C(C)Sc2ccc(C)cc2)c1,0,0.35031635,7017 -9588,CCOC(=O)CNC(=O)c1ccc(C)cc1,0,0.1507651,17813 -9591,CCCNc1nc(C)c(C(C)=O)cc1C#N,0,0.34770262,7096 -9592,CCN(CC)c1nc(C)c(C(C)=O)cc1C#N,0,0.38906473,5880 -9594,CC(=O)C(C)Oc1ncn(-c2ccccc2)n1,0,0.17081413,16245 -9601,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccccc2)CC1,0,0.19846337,14241 -9605,CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1,0,0.49447533,3604 -9617,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1,0,0.33701697,7430 -9632,CCOc1ccc(-c2nc(N)ncc2-c2ccc(OC)cc2)c(O)c1,0,0.82406145,296 -9633,CCCOC(=O)c1ccc(Oc2coc3c(CN(CC)CC)c(O)ccc3c2=O)cc1,0,0.49562395,3581 -9637,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC,0,0.14046194,18604 -9642,CCCCN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O,0,0.1856496,15121 -9644,CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.43068355,4879 -9652,CSc1nc(N)c2c3c(sc2n1)COC(C(C)C)C3,0,0.55082935,2756 -9656,CCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1,1,0.40635234,5445 -9668,COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccs1)CC2,0,0.30438396,8595 -9669,CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.37731147,6206 -9701,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,0,0.22352126,12545 -9719,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl,0,0.05207585,23202 -9728,CC(C)Oc1ccc(C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.35018733,7021 -9730,CCn1ncc(/C=N/O)c1C,0,0.2788372,9617 -9733,Cc1cccc(N2C(=S)N=C(Nc3c(C)cccc3C)C23CCOC(C)(C)C3)c1,0,0.59112763,2188 -9741,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN1C(=O)c2ccccc2C1=O,0,0.46571234,4136 -9755,CCCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N/O)ccc21,0,0.7176067,929 -9757,CCOP(=O)(Cc1cc(C#N)oc1C)OCC,0,0.21839382,12881 -9761,COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1,1,0.840062,234 -9762,CCCC1=C/C(=C/c2ccc(-c3ccccc3OC)o2)C(=O)O1,1,0.8353613,250 -9764,CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1,0,0.4583082,4267 -9789,Cc1cc(C)nc(-n2c(C)nc3cc(Cl)ccc3c2=O)c1,0,0.3210791,7970 -9794,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CS(=O)C2,0,0.26076177,10465 -9798,CC(=O)Nc1ccc(-c2nnc(SCc3ccc(C)cc3)n2C)cc1,0,0.20646845,13663 -9811,CCC(C)NC(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.2844202,9401 -9845,CCOc1ccccc1OCC(=O)NC1CCCCC1,0,0.13097094,19321 -9849,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.07768383,22592 -9860,O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2,0,0.57473415,2413 -9867,Cc1c(O)ccc2c(CN3CCN(CCO)CC3)cc(=O)oc12,0,0.28697875,9302 -9885,c1ccc(-c2cn3c(n2)CCC3)cc1,0,0.296112,8925 -9891,COCc1[nH][nH]c(=O)c1C=Nc1ccc(F)cc1F,0,0.3243355,7860 -9892,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1ccc(Cl)cc1,0,0.43808272,4715 -9905,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.1099567,20799 -9919,COc1cccc(OC)c1OCCN(C)C,0,0.32310843,7904 -9926,CC(C)CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.14870806,17973 -9930,Fc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.34489965,7171 -9944,CCCSc1nnc(C(C)C)n1N,0,0.15674043,17317 -9956,O=c1oc(-c2cccc(Cl)c2)nc2c1cnn2-c1ccccc1,0,0.59902686,2087 -9957,O=C(Nc1ccccc1)c1c(F)cccc1F,0,0.14924742,17932 -9979,COc1ccc(C(O)c2nccn2C)cc1,0,0.21736729,12957 -9992,CCOC(=O)n1c(=O)oc2ccccc21,0,0.24171224,11503 -10014,CNC(C(=O)c1ccccc1)C(OC)c1ccc(C)cc1,0,0.21170817,13355 -10021,N#CCSCC(=O)Nc1ccc(Cl)cc1,0,0.26411223,10308 -10026,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.26270437,10371 -10032,Cc1cc2c(n1-c1ccc(Br)cc1)CC(C)(C)CC2=O,0,0.41827404,5167 -10033,O=C(COc1ccccc1)Nc1nonc1NC(=O)COc1ccccc1,0,0.19613753,14397 -10036,COc1ccc(NC(=O)OC(C)C)cc1,0,0.28455275,9396 -10041,COCc1cc(C)nc(N2CCNCC2)c1C#N,0,0.22069193,12718 -10057,O=C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1596192,17101 -10079,COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1,0,0.20535207,13753 -10108,NS(=O)(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1,0,0.2433159,11415 -10118,CCOC(=O)C(NC(=O)CC)(Nc1ccccc1)C(F)(F)F,0,0.14966837,17892 -10119,CC(C)(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1,0,0.7484711,704 -10128,COc1cccc(NC(=O)Cc2ccc(C)cc2)c1,0,0.25616518,10704 -10130,CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C,0,0.4764765,3938 -10166,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1,0,0.4977847,3545 -10167,COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.11340058,20551 -10183,Cc1ccc(OCCN2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,1,0.60792124,1971 -10186,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccc(Cl)cc2Cl)n1C,0,0.21125992,13379 -10208,CC(C)(C)C(=O)Cn1c(=N)n(Cc2ccccc2Cl)c2ccccc21,0,0.6657963,1368 -10209,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10078792,21408 -10223,CCOC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C,0,0.33148527,7597 -10245,Cc1ccc(N/N=C(\C#N)C(N)=S)c(C)c1,0,0.26790774,10137 -10249,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccc(Cl)cc4)n3)cc2)cc1,0,0.6973248,1100 -10267,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)c1,0,0.22928329,12223 -10269,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.64327514,1600 -10271,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2,0,0.48900768,3694 -10293,OC(CNC1CCCC1)COc1c(F)cc(Br)cc1F,0,0.20370722,13873 -10303,CCSc1nc(C)c(C(C)=O)cc1C#N,0,0.35412362,6898 -10305,COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1,0,0.49144572,3657 -10306,COCCNCCOCCOc1ccc(Cl)c(C)c1,0,0.23607665,11851 -10307,C/C(=C(\C#N)C(=O)NCc1ccccc1)N(C)C,0,0.2578475,10613 -10315,CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1,0,0.23990597,11615 -10331,COc1ccc2c(c1)[n+](=O)c(C(C)=O)c(C)n2[O-],0,0.23814224,11729 -10339,O=C1CC(c2ccco2)CC(O)=C1C=Nc1ccc(Br)cc1,0,0.418658,5158 -10342,CCc1nnc(NC(=O)c2cccnc2)s1,0,0.18066733,15490 -10345,CN(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.28528866,9365 -10357,O=C(Nc1ccccc1Cl)c1ccccc1Cl,0,0.35705236,6810 -10359,COC(=O)c1cc(OC)ccc1-c1ccc(OC)cc1,0,0.42834342,4935 -10364,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1,0,0.15244094,17670 -10369,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1,0,0.25318417,10878 -10380,CC(C)(C)S(=O)c1cccs1,0,0.189657,14846 -10386,CCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.14911577,17941 -10396,C=CCn1c(SC(C)CC)nc(O)cc1=O,0,0.19340335,14572 -10420,CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1,0,0.1557689,17401 -10501,CCCc1nc(SCc2ccccc2Cl)n[nH]1,0,0.23662956,11824 -10505,Cc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1,0,0.7702292,558 -10509,COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.736346,775 -10514,O=C(O)COc1c(-c2ccccc2)oc2ccccc2c1=O,0,0.37022,6408 -10515,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)no1,0,0.2613445,10427 -10522,Cc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)c1,0,0.1686758,16406 -10523,Cc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12,0,0.4671214,4109 -10537,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.16783182,16479 -10567,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=S)[nH]c2c1,0,0.28833115,9247 -10587,COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.71268505,969 -10602,COC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.20728393,13613 -10612,CCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1,1,0.37146872,6374 -10623,CC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1,0,0.5097562,3356 -10671,CCCC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21,1,0.67664593,1258 -10677,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2015504,14001 -10684,CN(C)CCOc1ccccc1C(C)(C)C,0,0.25290665,10890 -10687,CCc1cccc(C)c1N(C(=O)Cn1c(COC)nc2ccccc21)C(C)COC,0,0.38293588,6053 -10710,CCCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1,0,0.25976756,10512 -10715,COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.4210138,5105 -10723,N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1,0,0.4820486,3826 -10730,O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.4247643,5023 -10747,COC(=O)C(C)N(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.17818056,15667 -10766,COc1ccc(C2CCCN2C(=O)Nc2ccc(C)c(C)c2)cc1OC,0,0.3538815,6907 -10779,O=C1C2(c3ccccc3)CN(CCO)CC1(c1ccccc1)CN(CCO)C2,0,0.363997,6588 -10822,CCCCOc1ccc(C(=O)NCc2ccncc2)cc1,0,0.19109212,14743 -10851,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.21290527,13275 -10853,Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2C)c1,0,0.24573475,11272 -10855,COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.1358205,18996 -10865,C=CCS/C(=N\n1cnc2ccccc2c1=O)N(CC)CC,0,0.17774396,15704 -10890,Cc1cccc(OCC(=O)N(C)CCc2ccccn2)c1,0,0.14665172,18139 -10894,CCC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.32694986,7762 -10914,CC(C)CNC(=O)CCCc1ccccc1,0,0.1851778,15153 -10924,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCC1,0,0.16110553,16984 -10932,Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.3896462,5867 -10946,O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1,0,0.40057746,5578 -10948,CCOC(=O)c1cn2cccnc2n1,0,0.16474818,16713 -10978,Cc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1,0,0.30287704,8661 -10982,CCOc1ccc2[nH]c(C)c(CN3CCN(C)CC3)c(=O)c2c1,0,0.46798393,4093 -10986,CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2c1=O,0,0.48559055,3762 -11009,Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.38304824,6051 -11023,O=C1c2cccnc2C(=O)N1Cc1ccc(Cl)cc1,0,0.37161422,6368 -11025,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.21331161,13251 -11083,Cc1n[nH]c(C)c1CCCOc1ccccc1,0,0.24665976,11236 -11086,Clc1ccccc1OCc1nc(-c2ccc(Br)o2)no1,0,0.4465989,4507 -11088,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1,0,0.21064879,13418 -11093,CC1CCCC(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)C1C,0,0.11734555,20306 -11106,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.11081593,20738 -11114,COc1ccc(C)cc1NS(=O)(=O)c1cc(C)ccc1C,0,0.42973492,4904 -11136,CCC1=NC(c2ccccc2)N(O)C1(C)C,0,0.21152802,13367 -11139,COC(=O)c1sccc1NC(=S)N1CCCC(C)C1,0,0.13606286,18982 -11150,CSc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1,0,0.19597463,14411 -11156,Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1,0,0.21918915,12826 -11162,O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1cccs1,0,0.1457857,18205 -11182,COCCNC(=S)NNC(=O)c1ccco1,0,0.1538119,17555 -11183,Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21,0,0.6667805,1359 -11184,COc1ccc(OC(=O)c2cccnc2)cc1,0,0.20603392,13700 -11194,COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1,0,0.5220698,3186 -11200,Cn1cnnc1SCc1cccc(Br)c1,0,0.18498017,15172 -11210,COc1ccc(C2=C(Sc3ccc(Br)cc3)c3ccc(OC)cc3S2=O)cc1,0,0.9154006,47 -11215,CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1,0,0.4484659,4464 -11229,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.76553476,587 -11233,O=C(Nc1cccc(Cl)c1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2,0,0.756325,653 -11242,CCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1,0,0.3694677,6429 -11290,CCOc1ccc(Br)cc1C1C(C(=O)OC)=C(N)Oc2cc(N(C)C)ccc21,1,0.70617044,1023 -11300,CCCCNC(=O)CNC(=O)c1cccs1,0,0.106890015,21012 -11326,CCCC(=O)c1ccc2c(c1)OCCO2,0,0.5527546,2732 -11361,O=c1cc(NCCCO)c2ccccc2o1,0,0.21890195,12850 -11370,Cc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.3888707,5890 -11372,COc1ccc(OC(=O)c2ccc3nsnc3c2)cc1,0,0.34584033,7146 -11376,COC(=O)/C(C(C)=O)=C(\C=C\N(C)C)N(C)C,0,0.3804353,6112 -11407,CN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O,0,0.13805674,18820 -11419,O=C(CSc1ccccc1)N1CCc2ccccc21,0,0.2790826,9610 -11427,CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1N,0,0.08845853,22100 -11448,CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,1,0.30084342,8738 -11477,COc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1,0,0.6151181,1885 -11481,O=C(c1cnc2sccn2c1=O)N1CCc2ccccc21,0,0.30447975,8594 -11499,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,0,0.09819614,21569 -11506,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1,0,0.10427459,21182 -11518,O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2,0,0.5990781,2085 -11519,O=C(CCNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(Cl)cc1,0,0.19804733,14271 -11527,COc1ccc(C)cc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O,0,0.12219747,19959 -11541,CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.092190675,21894 -11545,CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2814568,9516 -11571,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1,0,0.2674867,10151 -11589,CC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.22270983,12592 -11593,OCCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.73606735,777 -11614,Cc1ccc(Nc2nnns2)cc1,0,0.19064131,14773 -11621,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.1961027,14401 -11704,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(CC)cc4)c3C2=O)CC1,0,0.16787562,16475 -11712,CCOC(=O)c1ccc(NC(=O)c2ccc(CO)c(C(=O)NC3CCN(C(=O)OCC)CC3)c2)cc1,0,0.19275278,14627 -11717,Cc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,0,0.25482166,10784 -11728,NNS(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.36190432,6651 -11755,Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1,0,0.6332446,1693 -11756,Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(Cl)c(Cl)c1)CS2,0,0.5622564,2585 -11760,C/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1sc(C)nc1C,0,0.45740414,4284 -11765,CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.3214353,7956 -11769,CCOC(=O)N1CCC(Nc2c(Nc3ccc(F)cc3)c(=O)c2=O)CC1,0,0.16545662,16666 -11770,CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NCCCOC)c1C,0,0.15618828,17365 -11786,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCCCC3)c(=O)c2c1,0,0.1506151,17830 -11802,COc1ccc(S(=O)(=O)N2N=C(C)Oc3ccccc3C2=O)cc1,1,0.2647859,10277 -11820,CC1CCCC(n2cnc3cc(C(=O)O)ccc32)C1C,0,0.20030542,14100 -11846,Cc1ccccc1NC(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.11933727,20170 -11851,Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1,0,0.47824714,3902 -11853,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1,0,0.6443766,1579 -11878,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.13950789,18693 -11886,CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.44886664,4454 -11896,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)n1,0,0.21081059,13407 -11906,Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1C,0,0.34134915,7286 -11917,CCCOc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.1999938,14122 -11918,Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.43913707,4687 -11923,O=C(CSc1c[nH]c2ccccc12)N1CCCc2ccccc21,0,0.51035774,3349 -11936,CC(NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.12626518,19675 -11944,CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)cc1,0,0.16124739,16975 -11954,CCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2,0,0.226193,12401 -11956,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1,0,0.3793291,6147 -11971,Cc1c(Cl)cccc1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.24618778,11254 -11973,COc1cc(Nc2nc3ccccc3n3nnnc23)cc(OC)c1OC,1,0.6763041,1261 -11998,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1,0,0.43803388,4717 -11999,COc1cccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)c1,0,0.48386428,3801 -12000,COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.21528293,13105 -12003,O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccccc2)CC1,0,0.70921314,993 -12012,Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCN(C)C)Cc4ccco4)c3c2c1,0,0.19157861,14716 -12026,O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1,1,0.84406066,218 -12041,CC(C)OCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.118021734,20262 -12063,CCCC(O)(c1ccc(OC)cc1)C(CN(C)C)c1ccccc1,0,0.40030548,5587 -12065,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C,0,0.8021433,398 -12132,COc1ccc(CCNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.30411327,8603 -12152,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(C)(=O)=O)cc1,0,0.27786994,9667 -12157,CCSc1nnc(-c2cccnc2)n1-c1ccc(C)c(Cl)c1,0,0.26666662,10189 -12170,CCOC(=O)c1c(C=O)c(C)n(Cc2ccc(Cl)cc2)c1C,1,0.64772224,1548 -12193,CCn1cc(C(=O)c2cccs2)c2ccccc21,0,0.33623886,7458 -12214,COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3064645,8521 -12225,CCC1(C)Cc2ccccc2C(Nc2c(C)n(C)n(-c3ccccc3)c2=O)=N1,0,0.33317566,7558 -12254,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1cc(OC)ccc1OC,0,0.063880704,23014 -12260,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.7009777,1069 -12271,O=C(COc1ccc(CO)cc1Cl)Nc1ccc(F)cc1,0,0.3120215,8332 -12273,COc1ccc(Cl)cc1C(=O)NCCN(C)C,0,0.18562375,15124 -12274,COc1ccc(C2=CC(=O)OC3(CCCC3)O2)cc1,0,0.2362977,11841 -12302,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)CC1,0,0.1193328,20171 -12352,COc1cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(OC)c1,0,0.2054453,13744 -12355,Cc1occc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.5563674,2671 -12366,CCc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.2999146,8774 -12368,CCOc1ccccc1NC(=O)Nc1c(C)n(-c2ccccc2)c(=O)n1C,0,0.3655377,6551 -12385,Cc1ccc(NC(=O)CCSc2nnc3ccccn23)cc1,0,0.15833081,17192 -12395,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.45871612,4254 -12410,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12,0,0.8087414,358 -12454,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.09394323,21811 -12455,COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O,0,0.3114358,8365 -12469,O=C(C1CC(c2ccccc2O)=NO1)N1CCC2(CC1)OCCO2,0,0.19213797,14667 -12474,COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1,0,0.48519263,3769 -12499,CC(=O)c1coc2c1cc(O)c1ccccc12,0,0.54639196,2809 -12502,CC(=O)Nc1ccc(NS(C)(=O)=O)cc1,0,0.17248523,16113 -12523,Cc1ccc(CC(=O)NCCCc2ccccc2)cc1,0,0.19661944,14362 -12534,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC,0,0.60757506,1978 -12544,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.37022355,6407 -12546,COC(=O)CC/C(O)=C1/C(=N)CC(C)(C)CC1=O,0,0.08150819,22425 -12549,COC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.17655139,15801 -12553,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1,0,0.12572157,19706 -12566,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1OC,0,0.061518516,23058 -12567,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.10899959,20877 -12595,CCOC(=O)NC(NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.4411693,4636 -12597,CCn1cc(C2=NC(C)(C)CO2)c2ccccc21,0,0.3366052,7441 -12600,COC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.17324151,16048 -12615,Cc1ccc(CSCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23298122,12016 -12620,COc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c(OC)c1,0,0.052705903,23200 -12636,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.13975193,18662 -12654,CC1(c2ccccc2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.46852764,4077 -12672,Cc1cccc(N2CCN(C(=O)C(C)n3nc(C)n4c(cc5occc54)c3=O)CC2)c1C,0,0.36186498,6652 -12674,CCOC(=O)C1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.037036266,23323 -12690,Cc1cccnc1NC(=O)Nc1cccs1,0,0.25672948,10668 -12703,CCOC(CNC(=O)c1cc(C)nn1-c1ccccc1)OCC,0,0.12960593,19418 -12709,COCCNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.14880091,17967 -12721,Clc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.41978168,5139 -12738,CCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.3393161,7347 -12742,O=C(O)CCCCCNC(=O)c1ccc(Br)cc1,0,0.15434456,17512 -12752,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)cc2)n1,0,0.118608765,20223 -12765,COCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1,0,0.15836295,17188 -12766,CCc1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.14009725,18634 -12789,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1,0,0.1840599,15231 -12817,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(CC(=O)OCC)s3)nc21,0,0.3856751,5987 -12830,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1,0,0.3964844,5680 -12831,Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cn1,0,0.24034928,11588 -12832,CC(=C/c1ccccc1)/C=N/NC(=O)c1cnccn1,0,0.63013613,1733 -12833,O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.3589578,6741 -12873,O=C(CCSc1ccccc1)Nc1nccs1,0,0.22474818,12473 -12875,CN1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.24091947,11551 -12880,CCCN(CCC)CCCOC(=O)c1ccc(Cl)cc1Cl,0,0.2402597,11594 -12913,O=C1c2ccccc2C(=O)N1CCOc1ccccc1,0,0.3733328,6323 -12938,COc1ccc(CN2CCSCC2)cc1O,0,0.2825135,9469 -12939,CC(C)(C)c1cc(CN2CCC(O)CC2)cc(C(C)(C)C)c1O,0,0.47350612,3984 -12943,O=C(O)CCCN=C1CCCc2ccccc2N1,0,0.18953477,14859 -12955,Cc1ccccc1NC(=O)N(C(C)C)C(C)C,0,0.23285368,12029 -12959,CCCOC(=S)Nc1ccccc1,0,0.28442648,9400 -12962,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCCO2)cc1,0,0.45174772,4387 -12988,CCCCOP(=O)(CN1CCOCC1)OCCCC,0,0.20316936,13904 -12998,COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)c(OC)c1,0,0.48130444,3839 -13010,COc1ccc(C)cc1S(=O)(=O)NCCC1=CCCCC1,0,0.23240134,12046 -13021,C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1O,0,0.15462351,17482 -13031,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2070028,13637 -13032,CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1,0,0.22476467,12472 -13037,CCCCCCc1nnc(N)s1,0,0.21313989,13258 -13044,CS(=O)(=O)N(CC(=O)NCCc1ccccc1)C1CCCCC1,0,0.08499298,22269 -13053,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F,0,0.3520369,6961 -13059,CCCN(CCO)CCCc1ccccc1,0,0.30087706,8735 -13061,c1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1,0,0.38128892,6095 -13086,COc1ccc(-n2cc(C(=O)O)c3ccccc3c2=O)cc1,0,0.20325278,13898 -13114,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1,0,0.12398201,19828 -13116,Cc1c(C(=O)[O-])oc2c1C(O)CC(C)(C)C2,0,0.18457256,15203 -13141,CN1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.3940624,5761 -13171,CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1C,0,0.2395203,11640 -13176,COc1ccc(CN2CCCCC2C)cc1C,0,0.300283,8759 -13178,C/C=C(\C)CN1CCN(c2ccccc2)CC1,0,0.2146582,13153 -13179,CN(CCc1ccccc1)Cc1ccccc1[N+](=O)[O-],0,0.31544316,8196 -13191,Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1,0,0.37727436,6208 -13192,CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.2375636,11765 -13218,O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)NCCO)C(F)(F)F,0,0.15244563,17668 -13220,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C,1,0.2391461,11666 -13227,CCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1,0,0.60688144,1986 -13236,O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1,0,0.7608086,627 -13261,CCCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.48077047,3847 -13317,CCCCNC(=O)Cc1coc2ccc3ccccc3c12,0,0.2607191,10468 -13337,CCCNC(=O)C(=O)NCCC1=CCCCC1,0,0.17568137,15853 -13341,Cc1c(C(=O)C(C)C)n(C)c2ccccc12,0,0.29911393,8804 -13360,CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.5428691,2858 -13362,CCCC(C)C(=O)Nc1ccc(Cl)cc1Cl,0,0.30271342,8666 -13365,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.2491572,11105 -13368,Fc1ccccc1OCCCCSc1ncccn1,0,0.17162888,16184 -13382,CCOC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.20917886,13503 -13391,CC(C)(C)c1ccc(COn2c(=O)c(-c3ccco3)[n+]([O-])c3ccccc32)cc1,0,0.8295324,272 -13432,Cc1ccc(SCC(=O)NCCSC(C)(C)C)cc1,0,0.117406406,20302 -13448,CCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(C)(=O)=O,0,0.231672,12090 -13449,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.18273742,15335 -13494,CCCc1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.27217758,9949 -13501,Cc1cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)ccc1Br,0,0.16623233,16600 -13508,Fc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.4669913,4113 -13529,CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1O,0,0.6621184,1397 -13543,COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)OC,0,0.111631274,20670 -13546,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24186987,11495 -13547,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.18044448,15500 -13568,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(Cl)cn3)n2)c1,0,0.3872259,5938 -13594,CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.19313166,14595 -13609,CCOC(=O)c1c(NC(=O)CC)sc(C(=O)N2CCCCC2)c1C,0,0.28152716,9511 -13635,O=C(c1cc(C2CC2)on1)N1CCN(c2ccccc2)CC1,0,0.20432767,13832 -13668,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1,0,0.12127759,20034 -13751,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NCc1ccco1,0,0.47923094,3882 -13754,COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OC,0,0.10326031,21248 -13800,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(OC)c1,0,0.22042137,12732 -13808,COc1ccc(OC)c2c1sc(=NC(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C,0,0.30320695,8646 -13813,Cc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.20320515,13900 -13817,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1cccs1,0,0.19630207,14385 -13831,Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1,0,0.69387686,1121 -13858,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccccc2)C(C)C)cc1,0,0.10218705,21323 -13874,Cc1ccc(C2=NC(C)(C)NC2=O)cc1,0,0.25912842,10553 -13902,Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.4109464,5343 -13919,N#CCN1CCC/C1=C\[N+](=O)[O-],0,0.30859968,8446 -13941,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1C,0,0.31386992,8253 -13942,N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCC1,0,0.2877218,9268 -13945,COc1ccc(NC(=O)Nc2ccccc2OC)cc1,0,0.2761296,9749 -13962,CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cccc2C)n1,0,0.15090035,17799 -13973,CCCCN(CC)C(=O)Cn1c(=O)sc2ccccc21,0,0.13039456,19369 -13995,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18112552,15453 -14007,CC(=O)c1cc(F)c(N2CCN(C(=O)C(C)(C)C)CC2)cc1C,0,0.15861602,17165 -14011,CCOc1ccccc1NC(=O)CCC(=O)Nc1ccccc1OCC,0,0.20218289,13957 -14058,C=CCNc1nc(NCC)nc(N2CCOCC2)n1,0,0.15184547,17719 -14083,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3,0,0.5753761,2397 -14086,CCN(Cc1ccccc1)CC(O)COc1ccccc1,0,0.38969147,5865 -14094,COc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1,0,0.24822071,11148 -14101,Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1,0,0.36858028,6463 -14103,Cc1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.11720802,20318 -14108,Cc1cc(C)cc(OC(=O)CS(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,1,0.5646946,2548 -14134,CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,0,0.5433697,2849 -14152,COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.49800557,3540 -14156,CCOC(=O)C1=NNC(C(=O)c2ccc(OC)cc2)C1c1ccccc1,0,0.24537392,11294 -14161,COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1,0,0.7267471,851 -14178,CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,0,0.19764976,14298 -14203,CC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1,0,0.16361737,16803 -14206,COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1,0,0.16594344,16624 -14212,COC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.49232873,3639 -14235,CCc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.1792006,15591 -14241,Cc1nc(CCNC(=O)Cc2ccc(F)cc2)cs1,0,0.08332513,22347 -14263,Cc1sc2ncnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C,1,0.7004246,1078 -14292,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.13502112,19051 -14324,COc1ccc(/C=N/S(=O)(=O)c2cccs2)cc1,0,0.30670658,8514 -14329,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.39914748,5621 -14331,Oc1ccc(Cl)cc1C1=NCCNC(C(F)(F)C(F)F)=C1,0,0.45530388,4321 -14336,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.43943128,4677 -14340,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1,0,0.22269626,12597 -14359,CCCCN(C)Cc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.2982268,8841 -14360,O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O,0,0.65813404,1436 -14366,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)s1,0,0.34565613,7150 -14394,CCOc1cc(Br)ccc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.18384427,15248 -14399,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.22668026,12371 -14420,COc1ccccc1CCNC(=O)CCn1c(=O)oc2ccccc21,0,0.08818985,22113 -14421,Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12,0,0.3552363,6875 -14431,CCCOc1ccc(C(C(=O)OCCN(CC)CC)c2ccccc2)cc1,0,0.44906136,4447 -14455,O=C([O-])CSc1cccc2cccnc12,0,0.27819055,9649 -14468,Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.40726233,5426 -14481,CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1,0,0.627517,1769 -14495,COc1ccc(/C=N/N2C(=O)CSC2=S)cc1,0,0.31089714,8374 -14496,CCN(CC)CC(C(=O)N(CC)CC)P(=O)(c1ccccc1)c1ccccc1,0,0.24333285,11414 -14506,O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Br)c1,0,0.7132936,964 -14507,CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.5274972,3095 -14512,COC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.17854954,15639 -14522,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C,0,0.6164759,1874 -14526,COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.3265931,7777 -14545,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1,0,0.23722792,11789 -14563,CCOC(=O)C1CCN(Cc2ccccc2C)CC1,0,0.20216674,13958 -14565,Fc1ccccc1CN1CCCCCCC1,0,0.22096004,12705 -14575,Cc1c(Cl)cccc1NC(=S)NN1CCOCC1,0,0.2359547,11855 -14611,Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2,0,0.64246374,1608 -14640,COc1ccc(F)cc1S(=O)(=O)N1CC(C)CC(C)C1,0,0.17506987,15897 -14650,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2F)CC1,0,0.38945076,5869 -14659,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.11152582,20678 -14674,Oc1ccccc1C1=NOC(O)(C(F)F)C1,0,0.3156995,8187 -14678,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1,0,0.24229473,11476 -14696,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1,0,0.17906989,15603 -14705,COc1ccc(OC)c(NC(=O)Cc2coc3cc(C)cc(C)c23)c1,0,0.5299684,3056 -14707,COc1cc(NC(=O)c2ccco2)ccc1NC(=O)C(C)C,0,0.16861144,16414 -14708,Cc1ccc(OC(=O)c2ccccc2P(=O)(O)O)cc1,0,0.27475756,9817 -14709,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccn1,0,0.13450411,19090 -14738,CC1(C)CC(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.20525376,13764 -14740,Cc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1,0,0.25096804,11019 -14750,COc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,0,0.11983137,20126 -14797,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.25635126,10689 -14798,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Cl,0,0.30269295,8668 -14800,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccccc2F)CC1,0,0.14270863,18435 -14808,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c2c1,0,0.75757176,644 -14815,CCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.07095531,22816 -14828,Cc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1C,0,0.5866566,2243 -14832,CCC(=NCc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.70679694,1018 -14834,Cc1c(NC(=O)c2cccs2)cccc1C(=O)O,0,0.12079069,20069 -14846,Cc1nc(SCCC(C)C)c([N+](=O)[O-])[nH]1,0,0.27920166,9604 -14884,COc1ccccc1OCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.088408366,22101 -14886,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.15765096,17242 -14891,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/n1c(C)nc2ccccc2c1=O,0,0.60638237,1993 -14898,COc1cccc(NS(=O)(=O)Cc2ccccc2)c1,0,0.27764115,9675 -14925,CSc1nc(C)cc(SC(C(C)=O)C(=O)Nc2ccccc2)n1,0,0.1612876,16972 -14948,COc1cc(CNC2CCCCCC2)cc(OC)c1,0,0.33284393,7563 -14966,C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1,0,0.26375496,10320 -14970,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3cccc(OC)c3)C2)C1c1ccccn1,0,0.26575926,10234 -14978,CNCCOc1ccccc1-c1ccccc1,0,0.41674614,5210 -14983,COc1ccc(C=NCC2COc3ccccc3O2)cc1OC,0,0.3985527,5638 -14988,CNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.1887573,14910 -15005,COc1cc(/C=C2/N=C(C3CCCCC3)OC2=O)cc(OC)c1OC,0,0.6197114,1850 -15023,O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(F)cc1Cl,0,0.20246524,13937 -15086,O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccc(Cl)c1,0,0.6807331,1211 -15108,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1,0,0.38693893,5948 -15117,Oc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1,0,0.38782665,5919 -15119,CC(C)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.20340192,13888 -15122,CCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.19272557,14629 -15148,Cc1ccc(S(=O)(=O)/N=S(\C)CC2CC2(Cl)Cl)cc1,0,0.1339494,19124 -15161,O=C(CSCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.23298122,12017 -15190,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2,0,0.3062407,8538 -15191,O=C(O)CCC(=O)NCc1ccc(F)cc1,0,0.10285509,21274 -15201,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1,0,0.5301644,3052 -15208,Cc1ccnc(NC(=O)c2cccs2)c1,0,0.21511726,13115 -15221,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccs2)CC1,0,0.3603053,6695 -15227,CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1,0,0.75541383,665 -15233,COc1ccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc1,0,0.3136841,8265 -15305,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1,0,0.46967712,4062 -15306,CCCOP(=O)(OCCC)C1(Nc2ccc(C)cc2)CCCCC1,0,0.23783274,11746 -15321,Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)CC2C,1,0.20535956,13752 -15338,CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.19087692,14760 -15353,CC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.26077658,10464 -15355,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1,0,0.4258621,4991 -15369,Cc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,0,0.5297278,3059 -15383,COc1cccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1,0,0.21810913,12905 -15461,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC,0,0.43527696,4775 -15466,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.19375405,14544 -15469,COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(C)c(C)c2)o1,0,0.6684972,1344 -15477,CCCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C,0,0.2624049,10387 -15485,Cc1cccc(N2CCN(C(=O)C(NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1C,0,0.3933805,5778 -15491,CCN(c1cccc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.14692058,18119 -15518,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.067080274,22927 -15534,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1,0,0.18673263,15041 -15564,COc1cccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)c1,0,0.25066346,11037 -15571,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1,0,0.19483095,14475 -15572,COc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.2477316,11185 -15580,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1,0,0.2597023,10517 -15593,COC(=O)c1ccc2c(c1)N(C)C(=O)CS2,0,0.1737499,16008 -15618,CCCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.38485214,6010 -15630,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)CNC(C)=O)cc1,0,0.10021542,21446 -15634,CCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.67152333,1307 -15640,CCn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21,0,0.69004744,1147 -15655,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.20334253,13892 -15674,Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.3767623,6229 -15680,CCC(Cc1ccccc1)NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.12519066,19743 -15705,COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1,0,0.37119818,6382 -15708,CCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.48503295,3771 -15733,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCc1ccco1,0,0.14486167,18270 -15776,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1,0,0.17296812,16070 -15844,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.18468289,15193 -15859,Cc1cccc(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.15513748,17448 -15861,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.10771422,20958 -15868,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1OC,0,0.114072576,20506 -15883,CC1C(=O)CCN(C(C)C)C1C,0,0.21768585,12937 -15893,O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccs1,0,0.4784275,3896 -15914,CP(=O)(Nc1ccccc1)Oc1ccc(F)cc1,1,0.36498088,6566 -15930,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2cccnc12,0,0.33474162,7510 -15931,CCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)c2cccnc12,0,0.4575531,4282 -15955,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.15955049,17104 -15969,CCN(CC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1,0,0.27648914,9728 -15982,Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccccc1,0,0.15309606,17608 -16000,CCNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.16795275,16468 -16002,OCCOc1nnnn1-c1ccccc1,0,0.19171141,14704 -16034,COc1cc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc(OC)c1,0,0.3282612,7725 -16038,CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.16908444,16372 -16056,CCCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.23546451,11891 -16078,CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.45550424,4316 -16094,COCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.09778712,21589 -16118,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.18995471,14820 -16138,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)O,0,0.1166243,20354 -16144,CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12755333,19570 -16149,COc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1,0,0.4406572,4648 -16159,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCOC)c21,0,0.11273059,20596 -16185,COc1cccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c1,0,0.19604464,14406 -16191,COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2cccc(F)c2)cc1,0,0.42210138,5088 -16224,N/C(=N\OS(=O)(=O)c1ccccc1)c1ccncc1,0,0.1533683,17584 -16230,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)no2)cc1,0,0.48610443,3748 -16244,CCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC,0,0.31352878,8273 -16264,Fc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21,0,0.64153874,1615 -16274,COc1ccccc1N1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.17265837,16095 -16280,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc(OC)c1OC,0,0.12953834,19423 -16293,COc1ccc(NS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.30881828,8441 -16295,COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.15120943,17768 -16300,COc1ccccc1CNC(=O)C(CCSC)NC(=O)C1CCC(C)CC1,0,0.054243725,23183 -16301,Cc1ccc(CNC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.24980709,11080 -16306,CO/C([O-])=N/c1c[n+](-c2ccc(Cl)cc2)no1,0,0.26954576,10066 -16330,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCc1ccc(OC)c(OC)c1,0,0.12695669,19615 -16331,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1,0,0.2284439,12268 -16340,Cc1ccccc1OCCn1cc(/C(N)=N/O)c2ccccc21,0,0.5054352,3420 -16351,COc1ccccc1NC(=O)C(CC(C)C)NC(=O)C1CCCCC1,0,0.25405774,10829 -16355,COC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13,0,0.19966462,14146 -16358,CC(=O)c1cnc2cc(C)nn2c1C,0,0.18363276,15268 -16382,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc2nsnc12,0,0.064825624,22990 -16383,CCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.09190501,21907 -16390,CC(C)CCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2,0,0.1799645,15530 -16398,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccccc2F)CC1,0,0.10775378,20957 -16407,Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Br,0,0.23103252,12135 -16420,O=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1,0,0.1599334,17067 -16428,COc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1OC,0,0.379252,6150 -16440,Cc1nc2ccccc2nc1N1CCOCC1,0,0.27637994,9737 -16444,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1,0,0.3407469,7295 -16462,C=CCNC(=S)NNC(=O)c1ccc(OC(C)C)cc1,0,0.12348536,19871 -16473,Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)s1,0,0.40509984,5469 -16497,CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.27661237,9723 -16500,Cc1cc(Cl)c(OCCN2C(=O)NC(C)(C)C2=O)c(Br)c1,0,0.35781017,6781 -16528,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,0,0.44375587,4570 -16544,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.07650246,22639 -16548,COC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.09581338,21700 -16563,COc1ccc(/C=N/n2c(C)cc(C)c(C(N)=O)c2=O)cc1,0,0.42319402,5070 -16592,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3C)cc2)c1,0,0.22413056,12511 -16594,CCCCc1nnc(NC(=O)C(C)Sc2nc(C)cc(=O)[nH]2)s1,0,0.13301614,19193 -16610,OCc1cn(-c2ccccc2)nc1-c1ccco1,0,0.31765872,8108 -16611,CCOC(=O)c1c(C)n(OC)c2ccc3c(no[n+]3[O-])c12,0,0.3294565,7675 -16620,Nc1ccccc1C(=O)NCc1ccccc1,0,0.22230934,12622 -16626,COC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C,0,0.35989353,6710 -16632,COc1ccc(C)cc1NC(=O)Nc1ccccc1,0,0.23783118,11747 -16640,CC1CN(S(=O)(=O)N(C)C)CCN1S(=O)(=O)N(C)C,0,0.14813441,18020 -16641,COc1ccc(C)cc1NC(=O)C(C)N(c1ccc(C)cc1)S(C)(=O)=O,0,0.24021249,11595 -16657,C/C(=N\NC(=O)C1COc2ccccc2O1)c1cccs1,0,0.2671482,10167 -16660,CC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.17118645,16217 -16665,Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1C,0,0.47568232,3956 -16676,CC(C)CC(=O)NCc1ccc(F)cc1,0,0.19277205,14623 -16700,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1ccccn1,0,0.19285706,14616 -16704,CCc1cccc(OCCCCNCCO)c1,0,0.23732641,11782 -16750,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.40138423,5554 -16762,Cc1nc(-c2ccccc2)nc2[nH]ccc(=O)c12,0,0.6046411,2015 -16765,C=CCOc1cc(C)nc(-c2ccccc2O)n1,0,0.39185354,5815 -16766,COc1ccc(OC)c(C(=O)c2coc3ccc(OCC(=O)O)cc23)c1,0,0.44918466,4445 -16798,CCCCC1CCC(C(=O)Nc2ccccc2)CC1,0,0.25442874,10802 -16816,COC(=O)c1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1,0,0.34620175,7138 -16837,COc1cccc2c(=O)n(CC(=O)Nc3ccccc3F)ccc12,0,0.3049924,8579 -16879,Cc1ccccc1OCc1nc2ccccc2c(=O)n1N,0,0.5058706,3414 -16902,C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1cccs1,0,0.6349533,1672 -16912,COC(=O)c1ccc(NC(=O)C(=O)N2CCCC2)cc1,0,0.114066534,20507 -16943,CCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1,0,0.091583826,21922 -16962,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1)c1cccs1,0,0.3324385,7571 -16970,CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.5158674,3265 -16976,Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1,0,0.26357955,10327 -16994,C=CCc1cccc(OC)c1OCCOCCNCCO,0,0.25885773,10574 -16999,CC(C)(C)CC(=O)NCc1ccc(F)cc1,0,0.10753356,20971 -17012,CCCCN1C(=O)C2NN=C(C(=O)OC)C2C1=O,0,0.113177575,20568 -17028,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1,0,0.38250917,6065 -17031,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.17549129,15864 -17032,CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.25097612,11017 -17036,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1,0,0.43953303,4675 -17049,O=C(CCN1CCOCC1)c1ccccc1,1,0.7730273,544 -17054,Cc1ccc(NS(C)(=O)=O)c(C(=O)c2ccccc2)c1,0,0.258142,10598 -17056,CCOc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.12137153,20023 -17058,CC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2,0,0.1841704,15226 -17062,O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.1607979,17002 -17070,COc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1Cl,0,0.11239327,20625 -17075,CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(C)(=O)=O)c1,0,0.13398145,19119 -17086,Cc1nnc2ccc(N3CCOCC3)nn12,0,0.11262967,20603 -17090,COC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1,0,0.1641128,16756 -17092,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.15483277,17468 -17105,CCOC(=O)NC(NCCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.22689496,12362 -17138,COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1,0,0.5223485,3181 -17150,CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1,1,0.29636416,8915 -17153,Cc1ccc2c(=O)cc(C(F)F)oc2c1,0,0.51132333,3335 -17173,Cc1cccc(C=Nc2ccccc2C(N)=O)c1,1,0.5323917,3011 -17178,CNC(=O)Nc1nnc(C(C)(C)C)s1,0,0.26259133,10376 -17180,Cc1cccc(C)c1OCCCN1CCCC1,0,0.2709164,10001 -17187,Cc1ccc(OC(=O)c2ccccc2C(=O)OCC(F)(F)C(F)F)cc1,0,0.39618257,5691 -17203,N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1cccnc1,0,0.37787655,6188 -17216,CCn1c2ccccc2c2cc(NC(C)=O)ccc21,0,0.7012818,1064 -17239,COc1ccc(OCC#CCNC(C)(C)C)cc1,0,0.18573931,15116 -17253,Cc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.35424972,6897 -17260,Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,0,0.24053828,11576 -17281,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)nc(OC)n1,0,0.60109556,2057 -17295,CC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C(C)C)s1,0,0.20269044,13928 -17351,CSc1ccccc1NC(=O)c1ccc(Cl)s1,0,0.3532805,6925 -17357,O=C(Nc1ccon1)c1ccccc1F,0,0.17682073,15784 -17365,O=C(NCCO)c1ccccc1O,0,0.18314667,15303 -17428,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1OC,0,0.32997057,7655 -17445,CCNc1nc(N)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.28667656,9312 -17447,CCOc1ccccc1CNCCN1CCOCC1,0,0.21890967,12848 -17454,Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1,0,0.71613145,938 -17455,COc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1OC,0,0.33382675,7539 -17461,CC(=O)OCCc1c(C)nc2nc[nH]n2c1=O,0,0.15554857,17413 -17485,CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1,0,0.5047978,3430 -17487,CCCCC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.13799162,18828 -17498,Cc1cc(C)cc(COn2ccnc2)c1,0,0.24001141,11610 -17499,CCOC(=O)CC1ON(C)C(=O)N1c1ccc(Cl)cc1Cl,0,0.24135801,11528 -17514,CCOC(=O)C1CCN(Cc2cccc(OC)c2)CC1,0,0.19250126,14641 -17519,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C)CC2)c1,0,0.19904976,14187 -17520,CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,0,0.38734463,5936 -17526,Cc1ccccc1CSCC(=O)NC1CCCC1,0,0.12966922,19415 -17530,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1,0,0.14903644,17950 -17535,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1OC(=O)C(C)(C)C,0,0.37679058,6227 -17540,Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1,0,0.4032106,5508 -17552,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)s1,0,0.42065525,5117 -17579,CCOc1c(Cl)cc(CNCC(C)C)cc1OC,0,0.39040372,5844 -17593,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=O)N1O,0,0.20080511,14068 -17620,CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.16657004,16566 -17639,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br,0,0.087401606,22146 -17658,Cc1cc2ncn(S(=O)(=O)N(C)C)c2cc1C,0,0.14036272,18612 -17663,CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.30317333,8647 -17675,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.40317085,5510 -17681,Cn1cc(SCC(=O)N2CCCc3ccccc32)c2ccccc21,0,0.4392556,4684 -17696,COC(=O)CC1SC(=O)NC1=Nc1cccc(C)c1,0,0.23031858,12175 -17713,CCOC(=O)c1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.20085612,14059 -17720,CCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C,1,0.6674975,1352 -17725,CC(C)OCC(O)CS(=O)(=O)Cc1ccccc1,0,0.19418406,14517 -17727,CCSC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.33592713,7470 -17741,CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC,0,0.18592328,15099 -17746,COC(=O)c1ccc(OCCOc2ccc(C(=O)OC)cc2)cc1,0,0.3429983,7234 -17753,Cc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-],0,0.55643797,2670 -17781,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C,0,0.6213299,1830 -17785,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.18339014,15282 -17795,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,0,0.14252415,18451 -17805,CCCC(=O)NC(C)c1nc2ccccc2[nH]1,0,0.19410579,14523 -17810,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)NC1CCCCC1,0,0.16552497,16663 -17825,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1,0,0.09142885,21934 -17834,CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14441906,18299 -17838,C=CCc1c(C)nc(SCC(N)=O)[nH]c1=O,0,0.14452681,18294 -17847,O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1F,0,0.10957548,20836 -17861,CCc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.21999049,12767 -17877,CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1,0,0.15399764,17535 -17922,CCCCc1ccc(NC(=O)CSCc2cc(=O)[nH][nH]2)cc1,1,0.14490771,18267 -17926,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1,0,0.26111546,10442 -17933,Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,1,0.84380573,221 -17938,COc1cc(C(=O)Oc2cccc(C=O)c2)cc(OC)c1OC,0,0.57669127,2377 -17989,COc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.47061336,4045 -18006,Cn1c(=O)c2c(nc(Oc3ccccc3)n2C)n(C)c1=O,0,0.2814349,9518 -18022,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.44086102,4642 -18040,CCC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.13973972,18665 -18043,CC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1,0,0.22651774,12380 -18051,CCCCC(=O)Nc1c(C)cc(C)cc1Cl,0,0.28022248,9555 -18067,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)cc1,0,0.2452092,11302 -18071,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1,0,0.5613815,2602 -18087,O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O,0,0.17101318,16229 -18090,O=C(O)c1cc(NCc2ccc(F)cc2)ccc1N1CCOCC1,0,0.14538153,18232 -18091,O=c1[nH]c(CN2CCNCC2)nc2ccccc12,0,0.18752311,14988 -18098,CCC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.18185565,15401 -18118,O=C(O)[C@H](CO)Nc1ncnc2sc3c(c12)CCC3,0,0.31998822,8014 -18129,CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.25956205,10525 -18130,CCOC(=O)c1cc2ccc(OC)cc2oc1=O,0,0.23864542,11710 -18184,O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1,0,0.3465348,7131 -18196,Fc1ccc(/C=N/c2c(-c3ccc(F)cc3)nc3n2CCS3)cc1,0,0.6892008,1158 -18223,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2C)NC1=O,0,0.66948646,1332 -18234,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.47841838,3897 -18251,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c(OC)c1OC,0,0.4717286,4015 -18256,COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1,0,0.58432716,2275 -18276,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1,0,0.78953034,459 -18283,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC,0,0.20049201,14087 -18286,CCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,0,0.5839388,2280 -18288,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1,0,0.22260983,12602 -18297,CCCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.18635297,15062 -18310,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.25956887,10524 -18335,COCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.26376256,10318 -18339,Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.28182593,9500 -18342,CCCCc1ccc(CC2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1,0,0.35990572,6708 -18392,CCc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.18918811,14886 -18403,COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc(OC)c1OC,0,0.5344526,2981 -18425,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccco1,0,0.41125265,5335 -18430,CC(C)(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)(C)C)C1c1cccnc1,0,0.16419393,16749 -18437,Cn1ncc(N=Cc2ccccc2)c1C(=O)Nc1cccc(Cl)c1,1,0.67037106,1321 -18443,Cc1ccccc1N1CC(=O)N(c2ccccc2C)CC1=O,0,0.38030687,6119 -18469,CON(c1nc(N(C)C)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl,0,0.30128673,8719 -18476,CCOC(=O)C(C)c1ccc2cc(OC)ccc2c1,0,0.34990206,7033 -18497,CCN(CC)CCC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,0,0.21665353,13016 -18516,CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,0,0.74815327,705 -18518,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1OC,0,0.11502697,20459 -18540,Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2C1C1(C3)C(=O)NC(=O)N(C)C1=O,0,0.44836175,4468 -18551,c1ccc(C2N3CCCN23)cc1,0,0.23553999,11886 -18563,CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2CC,0,0.41613007,5226 -18567,CCOP(=O)(CN(CC)CCNP(=O)(OCC)OCC)OCC,0,0.1836762,15263 -18576,Cc1ccc2[nH]cc(C(=O)CN3CCOCC3)c2c1,0,0.29371986,9019 -18583,CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1,0,0.9118115,51 -18593,C=CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.35672638,6820 -18596,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1OC,0,0.11877004,20211 -18603,CCOC(=O)CN1NC2(CCCC(C)C2)NC1=S,0,0.122305736,19947 -18614,Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.2581385,10599 -18634,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.120284714,20098 -18676,Cn1c(NC(=O)c2ccccc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.5004823,3501 -18699,COc1ccc2nc(C)cc(SCC(=O)[O-])c2c1,0,0.42712715,4963 -18726,CCCCn1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.7337343,799 -18729,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1,0,0.8964714,68 -18751,C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(C)cc1,0,0.79615945,426 -18761,CC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1,0,0.17113335,16224 -18771,CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.93503994,29 -18780,CCCCn1c(O)c(C(CC)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.20149617,14008 -18786,CCCCn1c(O)c(C(CC)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.21167207,13360 -18788,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.13791162,18835 -18798,O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccccc1Cl,0,0.72942513,832 -18885,CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.18949232,14863 -18904,COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.46649224,4126 -18924,CCOc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1,0,0.49667203,3563 -18925,COc1ccc2c(c1)c1ncn(CCCN3CCOCC3)c(=O)c1n2C,0,0.36264235,6628 -18947,Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,0,0.63016844,1732 -18956,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1,0,0.39787924,5651 -18957,Cn1c(CN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.46965086,4064 -18959,CCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)CC,0,0.118375674,20231 -18961,COc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.08954341,22036 -18965,Cn1c(=O)c2c3c(sc2n2cnnc12)CCC3,0,0.19519408,14452 -18978,COc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.13002753,19387 -18999,Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1,0,0.575503,2394 -19033,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1,0,0.37551457,6265 -19058,CC(C)CSc1nnc(N)s1,0,0.16243052,16884 -19059,COc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.41373125,5284 -19094,Cc1ccc(C(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c(Cl)c1,0,0.43862772,4699 -19099,CCn1c2ccccc2c2cnc(N=CN(C)C)c(C#N)c21,0,0.7259867,857 -19112,O=S(=O)(Nc1ncn[nH]1)c1ccc(Cl)cc1,0,0.20422709,13837 -19123,CCCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.29748318,8874 -19126,Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.25149426,10980 -19127,CC(=NCCCn1ccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12722921,19592 -19139,CC(=O)Nc1ccc2c(c1)OCCO2,0,0.16761117,16494 -19144,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1F,0,0.24890363,11115 -19154,CSc1nc(NCC(C)C)c2c3c(sc2n1)CN(C)CC3,0,0.55805486,2647 -19162,Cc1c(NC(C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.45895475,4250 -19198,CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.64154977,1614 -19201,NCCCCCc1nnc(SCc2ccc(Cl)cc2Cl)o1,0,0.41136897,5333 -19217,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(O)c2)no1,0,0.3634464,6602 -19229,Cn1c2c(c(=O)n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1O2,0,0.2922978,9083 -19234,COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-],0,0.4134479,5291 -19253,Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O,0,0.4872317,3733 -19263,N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCC1,0,0.3063108,8533 -19291,CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O,0,0.4049814,5473 -19309,Cc1cc(C)c(C#N)c(Oc2ccccc2)n1,0,0.4521479,4381 -19318,COc1ccc(CC(=O)NC(C)(C)CC(C)=O)cc1OC,0,0.12011221,20110 -19327,CCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,1,0.73397106,797 -19329,COc1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1,1,0.8324865,264 -19331,Cc1cc(NCCO)nc(-n2nc(C)cc2C)n1,0,0.32119194,7966 -19332,Cc1cc(Oc2ccccc2)nc(N2CCOCC2)n1,0,0.26243103,10386 -19341,CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1,0,0.60052115,2066 -19351,Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](N)Cc3ccccc3)o2)c1,0,0.20590068,13711 -19367,CCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O,0,0.23972338,11630 -19388,CCC(=O)N(C)/C=C1\Sc2ccccc2C1=O,0,0.58191216,2313 -19393,CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC,0,0.36624807,6535 -19397,CN(C)C(=O)CCN1CCOCC1,0,0.19345248,14570 -19427,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Cl)cc1,0,0.31224003,8325 -19436,O=C(O)CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.14044337,18608 -19454,CC(C)CCOc1ccc(C(CC(N)=O)C(=O)O)cc1,0,0.20775059,13582 -19468,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.21226935,13318 -19470,CC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,0,0.41062334,5351 -19476,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.09735591,21603 -19494,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccnc1,0,0.24475975,11332 -19499,CN(C)C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.18593511,15097 -19510,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.4835752,3808 -19512,CC(C)CNC(=O)c1coc(=O)c(Br)c1,1,0.26024386,10493 -19519,COCCn1c(-c2ccc(OC)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.38569534,5985 -19522,Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.4181637,5173 -19531,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)c2ccccc21,0,0.18164875,15416 -19535,O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12,1,0.92848235,35 -19550,CCn1c(NC(=O)c2ccccc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.53898764,2915 -19563,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1OC,0,0.12861963,19482 -19597,Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1,0,0.7607956,628 -19602,Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1,1,0.67010546,1327 -19608,COc1ccc(CCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.32043618,7997 -19617,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)c(OC)c1,0,0.37303293,6330 -19625,Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1,0,0.3866066,5958 -19651,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)c1,0,0.52658415,3113 -19657,Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1,0,0.5959783,2129 -19662,Cc1nc(NC(N)=S)sc1C(=O)Nc1ccccc1,0,0.38176215,6086 -19694,Cc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,1,0.96433306,4 -19733,COc1ccc(OC)c(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)c1,0,0.27234283,9939 -19741,Cc1nc2ccccc2c(=O)n1CCN1CCOCC1,0,0.18959591,14853 -19746,Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,0,0.264749,10279 -19753,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(C)=O)n3C)cc1,0,0.28748086,9284 -19766,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.24745475,11199 -19768,CSCCC(N=Cc1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.1742735,15961 -19772,Cc1ccccc1OCCN=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.25514373,10756 -19776,CCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2,0,0.37389773,6306 -19779,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1,0,0.41543418,5246 -19800,Fc1ccc(SCCc2ccncc2)cc1,0,0.27270922,9922 -19810,CCN(CC)CC(C)OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.2807476,9538 -19823,Cc1cccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)c1,0,0.31435233,8234 -19829,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1=O,0,0.6570587,1443 -19832,COC(=O)CC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1,0,0.50409174,3450 -19852,Cn1c2c(c(=O)n(C)c1=O)C(NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2,0,0.30821607,8457 -19864,CCCCN1C2=NCCCN2c2ccccc21,0,0.2625414,10378 -19874,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)cc1,0,0.2379898,11737 -19876,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1,0,0.12918118,19447 -19881,CC(C)Sc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.3387706,7366 -19882,CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.37937355,6145 -19894,CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.22563788,12428 -19896,O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.08383221,22327 -19920,Cc1ccc(/C=N/n2cnnc2)s1,0,0.12792172,19538 -19930,Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5770185,2371 -19931,CCOC(=O)C(Sc1nn(C)c(=S)s1)C(C)=O,0,0.16263568,16866 -19933,CCCCS/C(N)=N/N=C/c1cc(C)ccc1O,0,0.33542052,7491 -19962,O=c1[nH]c2ccccc2n1Cc1ccc(Cl)cc1,0,0.5797233,2333 -19963,CCCOC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12,1,0.894582,73 -19964,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21,0,0.75185823,682 -19966,CCOC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-],0,0.22028293,12748 -19973,CCSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.100689195,21413 -20002,C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.91137666,53 -20007,Cc1ccc(O)c(C2=NNC(O)(C(F)(F)F)C2)c1,0,0.38748005,5929 -20017,CCCn1c(C2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21,0,0.47838673,3899 -20019,COc1ccc2c(c1OC)C(=O)OC2Nc1ncc(Br)cc1Br,0,0.65315765,1483 -20020,CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.1929337,14609 -20033,C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,1,0.91025066,55 -20076,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)n1,0,0.20707266,13625 -20084,COC(=O)CCc1c(C)nc(N)[nH]c1=O,0,0.11217263,20642 -20097,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCC(C)C,0,0.50502235,3426 -20107,CN(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3,1,0.73409796,795 -20109,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3,0,0.7998635,407 -20116,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1OC(C)C,0,0.16259722,16870 -20121,COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCC2)C1,0,0.23752652,11769 -20159,Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.37978983,6135 -20166,C=CCn1c(-c2cccc(OC)c2)nc2nc3ccccc3nc21,0,0.7212117,898 -20168,NCCCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)o1,0,0.39998192,5603 -20188,COc1ccc(CCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.2561953,10700 -20195,COC(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1C)C(C)C,0,0.123078585,19899 -20209,COc1ccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)cc1,0,0.41316876,5297 -20212,O=c1oc(-c2cccs2)nc2ccc(Br)cc12,0,0.47245815,4003 -20215,CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.34369212,7207 -20243,O=C(CSCc1ccc(Cl)cc1)Nc1nccs1,0,0.22521397,12453 -20251,Cc1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1,0,0.5990442,2086 -20257,COCC(C)n1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.36804324,6485 -20266,Cc1ccc(-n2nc(C)cc2NC(=O)c2ccc(C)s2)cc1,0,0.44370252,4572 -20285,CC(C)CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.11136797,20686 -20295,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1,0,0.239475,11643 -20297,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1,0,0.0708414,22819 -20312,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1,0,0.50765836,3385 -20320,N#CCCn1c(SCC(=O)NCc2ccco2)nc2ccccc21,0,0.23158407,12098 -20345,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)c1,0,0.1782863,15659 -20352,CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCCC,0,0.14161769,18519 -20353,CCOc1ccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)cc1,0,0.10696706,21007 -20362,NC1=NC2(CCCCC2)N(c2cccc(Cl)c2)C(N)=N1,0,0.30622458,8540 -20398,CCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,0,0.1347711,19073 -20418,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C,0,0.22809257,12295 -20428,CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C,0,0.4951788,3591 -20451,Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C,0,0.59945714,2078 -20464,CN(C)/N=C/C=C1\CC/C(=C\c2ccc(Br)cc2)C1=O,0,0.8920239,78 -20477,CCOc1ccc2[nH]c(=S)[nH]c2c1,0,0.24084447,11556 -20495,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.28375688,9429 -20496,O=C(Nc1cc(Cl)ccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14847517,17987 -20514,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1,0,0.07211638,22783 -20519,C=CCN=C1SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.24788415,11174 -20521,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCn1ccnc1,0,0.14502168,18259 -20559,COC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C,0,0.08720257,22157 -20562,COc1ccc(N2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)cc1,0,0.27568,9776 -20574,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccccc3)c2c1C,0,0.5014508,3492 -20611,CC(Sc1nnc2ccccn12)C(=O)Nc1ncc(Cl)cc1Cl,0,0.26478598,10276 -20625,Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.16803978,16462 -20662,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C,0,0.21454276,13165 -20727,CCOCCCNC(=O)COc1ccc(OC)cc1,0,0.12967016,19414 -20807,Cc1cc(C)cc(NC(=O)CN2CCN(c3ncccn3)CC2)c1,0,0.17867912,15630 -20820,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1,0,0.1303272,19373 -20852,O=C(O)c1nc(N2CCCCC2)ncc1Cl,0,0.15045147,17840 -20858,CCOC(=O)c1oc2ccccc2c1N,0,0.27534622,9790 -20892,COc1ccc(CC(=O)Nc2nnc(C)s2)cc1,0,0.11174221,20663 -20897,CCC(CC)c1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1,0,0.21383639,13214 -20898,COc1cc2c(cc1NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1C)oc1ccccc12,0,0.6325793,1702 -20934,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.7044297,1033 -20953,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C,0,0.11906506,20191 -20967,O=C(O)Cn1nc(-c2ccccc2)oc1=O,0,0.10469231,21163 -20968,CC(=O)n1cc(/C=N/NC(=O)c2sc(C)nc2C)c2ccccc21,0,0.37457952,6288 -20981,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1,0,0.16181284,16935 -21031,CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1,0,0.13911505,18729 -21109,COC(=O)c1ccc(CSc2nc3ccc(Cl)cc3[nH]2)o1,0,0.6004267,2068 -21130,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.16360751,16807 -21164,O=C(O)CCn1nnc(-c2ccccc2)n1,0,0.11225876,20635 -21173,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.13028651,19376 -21175,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1,0,0.16200987,16919 -21197,Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C,0,0.25664306,10671 -21216,CN(C)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.19087814,14758 -21229,CCCCSc1[nH]c(=O)c(C(=O)OCC)cc1C#N,0,0.2424937,11464 -21230,Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCO3)s1,0,0.3038178,8616 -21233,CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.6530847,1484 -21237,COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1,0,0.52165586,3191 -21245,CC12CCC(c3c(CO)nn(-c4ccccc4)c31)C2(C)C,0,0.23100723,12137 -21249,COc1cc([N+](=O)[O-])ccc1N=Nc1c(N)[nH]n(-c2ccccc2)c1=O,0,0.36863643,6459 -21258,O=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.087914824,22125 -21262,CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl,0,0.6062525,1996 -21263,CN(C)CCCNC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.07070807,22824 -21264,COc1ccccc1CNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.1330638,19189 -21270,CCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O,1,0.61205405,1916 -21284,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1,0,0.24116172,11540 -21333,CN(C(=O)CSC1=NCCS1)c1ccccc1,0,0.1714158,16202 -21367,CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1,0,0.09701547,21626 -21397,Cc1cccc(N2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)c1C,0,0.4270732,4966 -21415,[O-]/C(=C(\C(=S)NCc1ccco1)[n+]1ccccc1)c1ccccc1Br,0,0.4169547,5207 -21419,COc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.896292,70 -21475,Cc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.25829372,10588 -21498,O=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O,0,0.18461722,15198 -21521,CCn1c(C)nc2cc(S(=O)(=O)C(F)F)ccc21,0,0.23624699,11844 -21525,Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3ccccc3[nH]2)n1,1,0.5395541,2908 -21537,COCC(=O)Nc1ccc(F)cc1,0,0.14788942,18046 -21548,CCCCn1c(SCC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21,0,0.16667229,16557 -21550,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccc(Br)cc12,0,0.68567187,1181 -21567,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC,0,0.120483935,20083 -21575,Cn1c(=S)[nH]c2ccccc21,0,0.21465057,13155 -21656,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.3477401,7094 -21672,c1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1,0,0.27811486,9653 -21673,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1,0,0.53080374,3042 -21684,CCOc1ccccc1NC(=O)COn1nnc2ccccc21,0,0.1711648,16220 -21718,CN(C)CCCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.67810065,1234 -21734,Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1,1,0.5867375,2241 -21756,CCN(c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1)C(C)C,0,0.29872307,8823 -21788,COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)sc2c1,0,0.57836014,2355 -21790,Cc1cc(NC(=O)CSc2nc3ccccc3s2)no1,0,0.34848818,7073 -21793,CC(Sc1nnc(N)s1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10577285,21083 -21815,CCCNC(=O)NC(=O)CSc1ccc2c(c1)OCCO2,0,0.13528879,19028 -21838,COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12,0,0.5071019,3395 -21857,CCOC(=O)C1CCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)CC1,1,0.2602682,10491 -21901,COc1cc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.16690014,16545 -21996,CCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.2669097,10175 -22010,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C)C,0,0.22315103,12563 -22019,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc2c(c1)OCO2,0,0.14413567,18320 -22038,Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1,0,0.13334721,19165 -22041,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OC,0,0.186334,15066 -22053,C=CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.40922275,5374 -22093,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.1919317,14687 -22095,CCOc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.11807068,20258 -22100,C=CCC(NC(C)c1ccccc1)c1ccco1,0,0.26252833,10379 -22142,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.3792337,6151 -22143,Cc1ccccc1NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.4164654,5217 -22199,Cn1c(N/N=C/c2cccs2)cc(=O)n(C)c1=O,0,0.34701142,7115 -22238,CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O,0,0.591865,2181 -22263,COc1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.2695146,10069 -22270,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1,0,0.26298952,10349 -22315,O=C(O)c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1,0,0.1241591,19817 -22343,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(O)cc2)c1=O,0,0.37829375,6180 -22352,CC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.18312924,15304 -22356,NC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.21642804,13033 -22377,COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1,0,0.29806682,8849 -22394,Oc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1,0,0.775736,518 -22395,Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1,0,0.39644212,5682 -22412,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.3721708,6358 -22434,CC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.25864932,10577 -22441,O=C(O)CCCCC1SCC2NC(=O)NC21,0,0.1060002,21070 -22447,Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)o1,0,0.5662077,2527 -22462,Cc1cc(C(=O)Nc2ccccc2)c(C)o1,0,0.22865915,12256 -22477,CCN1CCN(CCCCOc2ccccc2F)CC1,0,0.29085308,9136 -22480,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(Cl)c(Cl)c1,0,0.34814498,7088 -22483,O=C1c2ccccc2NC2(CCCC2)N1O,0,0.23236199,12050 -22498,COC(=O)Cc1c(C)nc2nc(NCc3cccc([N+](=O)[O-])c3)[nH]n2c1=O,0,0.12117533,20045 -22508,CCCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.12691607,19621 -22534,O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.35901064,6739 -22535,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.110985026,20717 -22536,O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1,0,0.38258645,6063 -22552,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1,0,0.07518434,22689 -22553,CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.07960254,22517 -22565,CCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.2762195,9746 -22574,COc1ccc(-c2oc(NC(=O)c3ccc(C)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1,0,0.8297414,271 -22579,O=C(CSc1nc2ccccc2c(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.34415132,7189 -22580,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)n2CCOC,0,0.43934125,4679 -22584,O=C(CN1CCOCC1)Nc1nc2ccc(F)cc2s1,0,0.24019542,11597 -22585,CC(C)NC(=O)NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1,0,0.08628426,22199 -22587,CCc1nnc(NC(=O)NC(C)(C)C)s1,0,0.20455809,13814 -22588,N#Cc1cccc(NC(=O)CCn2ccnc2)c1,0,0.13159063,19283 -22589,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccc(Cl)cn1,0,0.07326443,22744 -22597,CC(OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)c1ccccc1,0,0.11914461,20181 -22598,O=C(CN1CCc2ccccc2C1)Nc1ccc(Br)cc1,0,0.3115585,8356 -22612,Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21287838,13278 -22632,CC(C)Cn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.288321,9249 -22657,COCCn1c(SCC(=O)NC(=O)NC(C)C)nc2ccccc21,0,0.13384947,19133 -22670,COCCN(CCOC)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.40383074,5490 -22682,CSc1ncccc1C(=O)NCc1ccc(C)cc1,0,0.17174543,16174 -22692,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCC)c2C)n1,0,0.2498846,11072 -22697,CCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.08892922,22069 -22705,CCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.19874167,14212 -22725,CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.22815506,12290 -22750,O=C(COC(=O)CCOc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.124495275,19792 -22759,Cc1cccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.08276396,22383 -22782,COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.087620474,22137 -22808,Brc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1,0,0.4322449,4842 -22837,Cc1cc(C(=O)OCC(=O)NC2CCCCC2)c(C)o1,0,0.119712345,20136 -22839,CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1=NCCS1,0,0.112462096,20615 -22846,COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.09649132,21656 -22861,Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccco2)c1,0,0.19508281,14459 -22870,COCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.123406805,19878 -22872,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCO)CC1,0,0.14264277,18439 -22887,O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18299352,15314 -22903,Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1,0,0.69260526,1131 -22941,Cn1nnnc1SCc1nnc(-c2ccc(F)cc2)o1,0,0.18527043,15146 -22951,CCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC,0,0.13314888,19179 -22978,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.15653904,17337 -22985,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.22831878,12279 -23005,Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.09989323,21465 -23006,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.29528525,8956 -23023,C=CCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.16176692,16940 -23026,COc1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2)cc1,0,0.64028746,1631 -23034,O=P(N1CCCCC1)(N1CCCCC1)C(Cl)(Cl)Cl,0,0.4047298,5479 -23090,COC(=O)c1sc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C,0,0.615702,1880 -23105,CCOC(=O)c1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,0,0.3885371,5896 -23106,Cc1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.16690588,16543 -23118,CCCNCC1COc2ccccc2O1,0,0.2534331,10863 -23141,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1OC,0,0.21867639,12861 -23161,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19419315,14516 -23173,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.5727157,2440 -23197,CC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.12010638,20112 -23200,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2,0,0.15785006,17231 -23202,CCN(CC)c1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.1264445,19663 -23218,CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)s1,0,0.3578889,6775 -23225,COc1ccc(CNC(=S)Nc2cc(C)ccc2C)cc1,0,0.43891332,4691 -23245,O=[N+]([O-])c1ccc2c(c1)nnn2O,0,0.21664718,13017 -23249,COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1C,0,0.23142193,12109 -23252,CCCOc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.32884824,7699 -23283,Cc1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1,0,0.4007612,5572 -23333,O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl,0,0.098337546,21557 -23348,COCC(C)NS(=O)(=O)c1ccc(C)cc1,0,0.1999857,14123 -23385,Cc1c(NC(=O)C(C)Sc2n[nH]c(N)n2)c(=O)n(-c2ccccc2)n1C,0,0.12877521,19472 -23405,CCOC(=O)c1nc[nH]c1C,0,0.23779154,11749 -23409,Cc1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)no1,0,0.3327647,7568 -23410,CC1Cc2ccccc2N1C(=O)CSc1ccccc1,0,0.2534327,10864 -23412,CCCNC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.17490292,15907 -23416,CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.05400662,23185 -23428,O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12170342,19991 -23448,CC(C)(C)C(=O)COC(=O)c1ccccc1O,0,0.17781478,15699 -23456,Cc1ccc(CNC(N)=S)cc1,0,0.1821264,15388 -23491,COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12,0,0.82498544,288 -23500,CC(=O)c1c(C)n(C)c2ccc(O)cc12,0,0.32946786,7673 -23507,CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1,0,0.57683104,2375 -23544,COc1cc(OC)cc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1,0,0.25669545,10669 -23577,COc1ccc(C2=NOC(C(=O)O)C2)cc1,0,0.30419347,8601 -23589,CCCc1oc(C(=O)O)cc1CN,0,0.14801598,18036 -23612,CSc1ccc(Cl)c(C(=O)NC2CCCC2)c1,0,0.13956018,18682 -23613,COC(=O)c1sc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C(=O)OC)c1C,0,0.13500364,19053 -23616,Cc1ccc(C(=O)Nc2nnc(C)s2)o1,0,0.12280352,19915 -23621,COc1ccccc1NC(=O)C/C(N)=N/O,0,0.113844015,20523 -23626,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)c1C,0,0.13982828,18655 -23627,S=C(NCCN1CCOCC1)N/N=C/c1ccccc1,0,0.254119,10822 -23636,CCC(CC)NC(=O)COC(=O)c1cccc(C)c1O,0,0.14537992,18233 -23638,CCC(C)Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.36258584,6629 -23643,Cc1cccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)c1C,0,0.7769632,511 -23650,CCOc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OCC,0,0.14049244,18601 -23695,CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.14020206,18626 -23696,CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.21789733,12920 -23708,COCCn1c(-c2ccco2)csc1=Nc1cccnc1,0,0.24645111,11242 -23726,O=C(O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.1169245,20337 -23732,COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Br,0,0.282485,9473 -23794,Cc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1,0,0.1727711,16088 -23798,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.21416162,13190 -23806,CN(C)c1cc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccc(Cl)cc2)cc1,0,0.6158872,1878 -23820,Oc1cccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c1,0,0.70150054,1061 -23862,CS(=O)(=O)n1nc(-c2ccccc2)nc1N,0,0.15211482,17698 -23877,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1,0,0.25444898,10800 -23887,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.1376298,18860 -23910,COc1ccc(CCNc2nncc(=O)[nH]2)cc1OC,0,0.20121476,14035 -23931,CS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0,0.24040416,11583 -23950,CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.09513122,21744 -23959,COC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1,0,0.17363168,16023 -23960,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.10770359,20960 -23967,CC(C)(C)NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.38867092,5894 -23977,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.20272492,13923 -23988,COc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.26049963,10478 -23997,COc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.10727259,20986 -24018,COc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.14522661,18245 -24028,O/C(=C\Sc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1,0,0.36444035,6577 -24038,CCCCc1ccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1,0,0.1515974,17741 -24040,CCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1,0,0.15154995,17744 -24080,COc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.27043378,10029 -24090,O=C(CNC(=O)c1ccccc1F)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.3606363,6683 -24091,CC(C)CNC(=O)NC(=O)COc1ccc(C=O)cc1,0,0.17210345,16141 -24101,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1,0,0.15175264,17731 -24118,COc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1F,0,0.1286046,19483 -24122,CC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.13212417,19249 -24130,CC(=O)COc1ccccc1OC(=O)c1ccco1,0,0.19389309,14537 -24133,Cc1ccc(-n2c(C)csc2=N)cc1,0,0.310286,8392 -24135,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O,0,0.61012924,1940 -24147,O=C(CNS(=O)(=O)c1ccccc1Br)OCC(=O)N1CCc2ccccc21,0,0.06619793,22950 -24160,CC(C)Oc1ccc(C(=O)NCc2cccs2)cc1,0,0.18809758,14947 -24174,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.16383582,16781 -24179,C=CCN1/C(=C(\C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21,0,0.537449,2939 -24182,Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1,0,0.6892886,1156 -24191,NC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.22642466,12385 -24198,COC(=O)C(NC(=O)Nc1ccccc1OC)C(C)C,0,0.10731659,20984 -24226,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.08574051,22227 -24235,COC(=O)C1C(=O)/C(=C(/C)N2CCCC2)C(=O)CC1(C)C,0,0.11253726,20612 -24255,COP(=O)(OC)C(NC(=O)C(C)(C)C)=C(Cl)Cl,0,0.38918477,5876 -24275,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.30545703,8562 -24310,COc1ccc(C(CNC(=O)CCOc2ccccc2)N(C)C)cc1,0,0.19849603,14238 -24319,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.070517816,22832 -24344,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.4468565,4497 -24345,CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C,0,0.5374827,2938 -24412,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.11881184,20208 -24416,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.35183147,6970 -24419,COc1cc(NC(=O)C2CC2C)c(C(=O)O)cc1OC,0,0.10344273,21237 -24440,O=C(NCC(c1ccco1)N1CCCC1)c1ccccc1F,0,0.1789477,15613 -24445,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.13783042,18842 -24450,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1,0,0.24071722,11564 -24462,O=C1OCC(CO)(CO)N=C1NNc1ccccc1Cl,0,0.25353208,10858 -24474,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(C)s1,0,0.1421804,18478 -24489,CCOC(=O)Nc1cc(C(=O)OC)ccc1C,0,0.1972636,14324 -24497,COc1ccccc1CNC(=O)c1cccs1,0,0.14675823,18128 -24498,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.15314434,17604 -24502,O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1,0,0.10252196,21302 -24526,Cc1cccc(C)c1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.29373834,9017 -24530,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1,0,0.33875588,7368 -24533,CCCCn1c(SCC(=O)c2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21,0,0.39877617,5633 -24554,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.22926694,12224 -24568,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.18441659,15211 -24608,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.14152025,18527 -24612,CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.33437705,7522 -24620,Nc1cccnc1Sc1cc(Cl)c(Cl)cc1Cl,0,0.64851743,1538 -24631,Cc1ccc(/S(C)=N/S(=O)(=O)c2ccc(C)cc2)cc1,0,0.23081227,12150 -24632,Cc1ccc(S(=O)(=O)/N=S(/C)c2ccccc2)cc1,0,0.20617971,13688 -24633,CCCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1,0,0.305919,8548 -24660,N#CC1=C2Nc3ccccc3N2C(=O)NC1(c1ccccc1)C(F)(F)F,0,0.63142323,1716 -24701,CCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,1,0.53150856,3026 -24704,COc1cccc(NC(=O)COc2ncnc3sc(C)c(C)c23)c1,0,0.5840001,2278 -24713,COc1ccccc1CN=C1NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1,0,0.22674297,12369 -24719,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2CCOC,0,0.31957662,8029 -24737,COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.32362998,7886 -24742,Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3361773,7459 -24747,N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O,0,0.6854815,1182 -24758,N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(Cl)cc1,0,0.43540272,4772 -24769,CC(C)(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.27503827,9801 -24781,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.2639277,10314 -24797,CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.47606218,3948 -24799,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1,0,0.15935841,17119 -24818,CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1,0,0.18534362,15142 -24863,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1,0,0.37650025,6237 -24880,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.18179691,15406 -24885,Cc1ccc(C)c(N(CC(=O)NN=C2CCCCCCC2)S(C)(=O)=O)c1,0,0.16173689,16944 -24922,COc1ccc(OC)c(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c1,0,0.20142744,14013 -24942,CSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O,0,0.58327574,2290 -24977,Cc1c(C(C)(C)C)c(C=S)n2ccccc12,0,0.5248021,3141 -24978,Cc1ccccc1N(CC(=O)N/N=C/c1ccccc1Cl)C(=O)c1ccccc1,0,0.6287158,1746 -24979,Cc1ccc(C)c(NC(=S)NNC(=O)c2sccc2C)c1,0,0.37896925,6162 -24985,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1,0,0.3190933,8053 -24987,CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O,0,0.23777665,11751 -25003,Cc1ccccc1N(CC(=O)N/N=C/c1ccc(F)cc1)C(=O)c1ccccc1,0,0.5810351,2319 -25025,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)Nc1ccc2c(c1)OCCO2,0,0.32205877,7939 -25027,CCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21,0,0.2899004,9192 -25031,CCOC(=O)c1cc(C(=O)OCC)c2cccc(C)n2c1=O,0,0.3089008,8433 -25054,Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1,0,0.8200135,306 -25071,CCCn1c(CC)nc([N+](=O)[O-])c1Sc1ccc(C)cc1,0,0.5287765,3075 -25076,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C,0,0.20274554,13921 -25091,CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1,0,0.20398796,13852 -25100,Cc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.3303347,7644 -25102,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(F)cc1,0,0.23380293,11978 -25112,Cc1nn(C)cc1/C=N/NC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.3515234,6980 -25115,CCn1nc(C)c(C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)c1C,1,0.67568284,1267 -25126,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1,0,0.25088775,11026 -25129,CC(C)(C)C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.20689775,13644 -25140,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.1466619,18138 -25175,Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2C)C1=O,0,0.44280693,4594 -25204,CCOC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.41768688,5188 -25215,CCOc1c(Br)cc(CNc2ccc3c(c2)OCCO3)cc1OC,1,0.6927202,1129 -25225,CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(C)cc1,0,0.60723597,1982 -25257,Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1ccccc1,0,0.53726965,2943 -25266,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1,1,0.8015562,401 -25267,COC(=O)Nc1nc(C)c(C(=O)c2ccccc2)s1,1,0.31374636,8259 -25283,Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)c1,0,0.42956114,4908 -25301,CCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.29256144,9073 -25312,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.5697377,2479 -25316,Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.45767304,4279 -25318,CC(C)(C)N1Cc2ccccc2C1=N,0,0.37008107,6412 -25338,CCc1c(C(=O)OC)nnc2cc(C)nn12,0,0.1272844,19589 -25345,O=C1C2C3C=CC(C2C(=O)N1CCCO)C1C2C(=O)N(CCCO)C(=O)C2C31,0,0.23890865,11681 -25364,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.24457587,11347 -25371,CCCNC(=S)NC1CCCC1,0,0.19384763,14538 -25389,Cc1ccc(CNCc2ccccc2Cl)cc1,0,0.473415,3989 -25400,CCn1c(-c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)n[nH]c1=S,0,0.6832679,1196 -25418,Cc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1,0,0.3786814,6169 -25442,CCn1cc(/C=N\NC(=O)c2csc3ccccc23)c(C)n1,0,0.54272103,2862 -25447,Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1,0,0.46836624,4082 -25476,CCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.17844081,15643 -25477,CCN1CCC(=NNC(=O)c2ccco2)CC1,0,0.20469691,13806 -25479,CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1,0,0.6725562,1297 -25480,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C,0,0.1383887,18791 -25493,CCCC(=O)Nc1ccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)cc1,0,0.09431143,21784 -25496,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1OC,0,0.37487647,6280 -25515,CC1(C)CC(=O)C(C(c2ccccc2F)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.32804465,7732 -25524,Clc1cccc(Cl)c1CNC1CCCC1,0,0.29056567,9162 -25544,CN1CCN(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,0,0.33845568,7382 -25549,CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=Nc1ccc(OC)cc1,0,0.8242798,294 -25564,O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12,1,0.6163627,1876 -25571,C=CCN1C(=O)C(C(C)CC)NC1=S,0,0.17068836,16256 -25599,O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.6021659,2045 -25674,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,0,0.64482176,1569 -25684,Clc1cccc(/C=N\Nc2nccs2)c1,1,0.28478193,9383 -25703,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl,0,0.3976699,5655 -25716,Cc1nc(NC(C)C)c2cnn(CCc3ccccc3)c2n1,1,0.2559903,10713 -25721,CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,1,0.7222697,889 -25726,CCCCn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.32438743,7858 -25734,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(Cl)cc1,0,0.292596,9071 -25739,Cc1cc(C)c(NN=c2c(=O)c3ccccc3c2=O)c(C)c1,0,0.5768966,2374 -25749,CN(C)CCOC(C1CCCCC1)C1CCCCC1,0,0.24390815,11379 -25780,COc1ccc(NC2=NC(=S)N(c3ccccc3C)C23CCCCC3)cc1,0,0.7344956,792 -25803,Cc1ccc(C(Sc2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1,0,0.36798757,6486 -25804,CC(C)CC(=O)NN1CCCCC1,0,0.12911129,19450 -25836,CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1,1,0.8025338,396 -25844,Brc1ccc(-c2cn3ccccc3n2)s1,0,0.45456693,4332 -25846,O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.16234316,16890 -25863,Fc1ccccc1CCNCc1cccc(Cl)c1Cl,0,0.53311366,3002 -25880,CCOc1ccccc1N1CN(CC)CNC1=S,0,0.30730656,8489 -25883,COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1,0,0.2824319,9474 -25895,COc1cc(Br)c(C(C)NC(=O)c2ccc(C)cc2)cc1OC,0,0.48736233,3728 -25899,CCCN1C(=O)/C(=C/c2ccc(C)s2)SC1=Nc1ccc(OC)cc1,0,0.7005541,1074 -25929,Cc1cccc(NC(=O)C(c2cccc([N+](=O)[O-])c2)N2CCCCC2)c1,0,0.30063725,8744 -25943,Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.33961254,7336 -25956,Cc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,0,0.72734195,847 -25971,COc1cc(/C=N\NC(=O)c2sc(N)nc2C)cc(OC)c1OC,1,0.5967883,2118 -25978,Cc1ccc2c(c1)Sc1ccccc1CC2=O,0,0.7095989,990 -26014,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC,1,0.70303214,1045 -26019,CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)C12,0,0.47775933,3916 -26030,Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1C,0,0.84793866,207 -26036,Cc1ccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)cc1,0,0.36418426,6584 -26037,COc1cccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1,0,0.16954832,16336 -26050,Cc1cccc2c1Sc1ccccc1CC2=O,0,0.7258084,859 -26068,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)NC(C)C)cc2)n1,0,0.23378378,11981 -26111,CCCCCSc1cc(OC)c(CCN(C)C)cc1OC,0,0.33608907,7463 -26120,COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1,0,0.81920296,310 -26139,Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.17927422,15585 -26169,CCNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12,0,0.49948096,3520 -26199,CCCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.1749115,15906 -26229,CN1CCN(NC(=O)c2ccccc2F)CC1,0,0.16411717,16755 -26232,OCCN(C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO,0,0.19694339,14341 -26243,COc1ccc(-c2cccc(C(=O)Nc3ccc(C)cc3)c2)cc1,0,0.6424571,1609 -26257,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.15299211,17617 -26280,C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C,0,0.09030344,22000 -26290,CCCCC#C/C=C1/Cn2c(nc3ccccc32)S1,0,0.48569345,3760 -26297,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.14614269,18179 -26318,COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N,0,0.5743379,2417 -26329,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.19109128,14745 -26332,CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.33309972,7559 -26343,C/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.42786387,4946 -26371,Fc1ccccc1/C=N/Nc1nn[nH]n1,0,0.17031826,16288 -26385,Clc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1,0,0.8614583,169 -26396,CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC,0,0.16913378,16368 -26422,CCN(CC)c1ccc(C2C(C(=O)OC(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)C)cc1,0,0.25277296,10899 -26427,COC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1,0,0.6518649,1500 -26430,CCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1,0,0.102164485,21324 -26435,CN(C)c1ccc(NC(=O)CN2CCC(N3CCCCC3)CC2)cc1,0,0.19134921,14729 -26462,Oc1ccc2ccccc2c1CNn1cnnc1,0,0.2773925,9687 -26484,CC(C)OC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.4996374,3517 -26497,CC(C)CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C,0,0.058529317,23115 -26539,Cc1ccccc1N(CC(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1,0,0.6064165,1992 -26563,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1,0,0.5346831,2977 -26569,COc1cccc2c3c(c(=O)[nH]c12)CCC(C)(C)O3,0,0.3804276,6115 -26600,CSCCC1NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.12094899,20058 -26602,CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1)C(C)C,0,0.049916912,23235 -26619,C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1Cl,0,0.21017694,13440 -26632,Cc1cc(C(=O)NCC(C)C)c2ccccc2n1,0,0.2130946,13260 -26633,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.117433295,20300 -26649,O=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2,0,0.4847261,3782 -26650,O=c1[nH]c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2[nH]1,0,0.34447572,7181 -26673,CCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1,0,0.38892534,5885 -26678,Cc1ccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)cc1,0,0.37548146,6266 -26681,CCN(CC)c1ccc(/C=N/NC(=O)OC)c(O)c1,0,0.7654192,589 -26685,CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.5646921,2549 -26689,CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.19828562,14255 -26726,O=C(N/N=C\c1ccc(Cl)s1)c1cccs1,0,0.3615037,6661 -26736,CC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1C,0,0.45357507,4356 -26749,COc1ccc2c(c1)c(N=O)c(O)n2C,0,0.3538708,6908 -26773,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,1,0.42475316,5024 -26777,CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12,0,0.1939821,14531 -26788,CCCCC,0,0.21916881,12828 -26795,FC(F)(F)C(Cl)Br,0,0.26667628,10187 -26805,Cl[Pt+2]Cl,0,0.3414833,7283 -26822,Oc1cc(Cl)c(Cl)cc1Cl,0,0.39182308,5816 -26823,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,0,0.235628,11880 -26845,CC(C)=O,0,0.17452423,15939 -26849,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0,0.22844882,12267 -26851,[O-]Cl,0,0.22542924,12438 -26860,NCCNc1cccc2ccccc12,0,0.22920884,12226 -26866,O=Cc1ccco1,0,0.235902,11860 -26880,OCc1ccccc1,0,0.25886258,10573 -26895,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc(Br)cc1,0,0.33371884,7544 -26897,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1,0,0.5229597,3165 -26911,CCCCNC(=S)NNC(=O)c1csc2c1CCC(C)C2,0,0.18488064,15181 -26938,COc1ccc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.20699573,13638 -26939,CCCCC(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,0,0.29436484,8989 -26940,CN1CCN(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1,0,0.19202794,14675 -26943,Fc1ccccc1CNc1ccc(Cl)cc1,0,0.4320353,4849 -26959,CCOC(=O)c1sc(N)nc1C(C)C,0,0.20218596,13956 -26960,CNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.38583648,5982 -26967,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1,0,0.09847647,21550 -26976,CCNC(=S)NNC(=O)Cc1ccccc1,0,0.16066538,17015 -26996,CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(C)s2)cc1,0,0.34827915,7084 -27010,O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1,0,0.60384715,2024 -27015,CCNC(=S)NNC(=O)Cn1nc(C)cc1C,0,0.10576212,21087 -27017,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1,0,0.2537383,10848 -27020,Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1,0,0.5504584,2762 -27044,N#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO,0,0.28699088,9301 -27070,COc1ccc(/C=N/NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1,0,0.606427,1991 -27079,COc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.68815666,1166 -27095,O=C(NNC(=O)c1ccccc1Br)c1ccc(Cl)c(Cl)c1,0,0.3049769,8580 -27108,COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC,0,0.11895689,20198 -27149,Nc1ccc(-c2sc(N)nc2-c2ccccc2)cc1,0,0.6804163,1213 -27168,CCN(CC)C(=S)SC(NC=O)C(Cl)(Cl)Cl,0,0.40386286,5488 -27217,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc2nc[nH]c2c1,0,0.5273012,3099 -27219,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(Cl)cc1,0,0.42416468,5048 -27227,COc1ccc2[nH]cc(C(O)CN3CCC(C(N)=O)CC3)c2c1,0,0.19068107,14771 -27231,COc1ccc2[nH]c(=O)c(COC(=O)c3ccco3)cc2c1,0,0.25422052,10815 -27250,Nc1nc(N)nc(-c2ccccc2O)n1,0,0.4504597,4414 -27269,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,0,0.2553769,10745 -27273,COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccco3)cnc12,0,0.46941465,4066 -27278,O=C(NC(CO)(CO)CO)c1coc(=O)c(Br)c1,1,0.2390248,11676 -27281,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.2041604,13841 -27325,Cc1ccc2nc3c(cc2c1)c(NS(=O)(=O)c1ccccc1)nn3CC(C)C,0,0.6316523,1713 -27374,C[C@H](N)c1nnc(SCC(=O)N(C)C)o1,0,0.0852633,22250 -27381,N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1c(F)cccc1Cl,0,0.6980102,1095 -27393,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Nc1ccc(OC)cc1,0,0.5240403,3150 -27395,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)Nc1ccc(OC)cc1,0,0.55878735,2638 -27396,CCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.75001365,696 -27397,Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cccc1C(=O)O,0,0.14005552,18637 -27401,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1,0,0.82910573,273 -27415,Cn1c(=N)n(CC(=O)c2cccs2)c2ccccc21,0,0.3693457,6435 -27461,COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.34206563,7264 -27482,CC1CCN(c2nnc(NC(=O)Cn3c(=O)oc4ccccc43)s2)CC1,0,0.22811599,12294 -27484,COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O,0,0.50424224,3446 -27503,CCOc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1,0,0.5418567,2874 -27527,CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC,0,0.63854563,1646 -27530,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.16737118,16511 -27534,COC(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.21981509,12775 -27554,CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O,0,0.20496269,13785 -27667,Cc1ccccc1N1CCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1,0,0.65687734,1446 -27678,CCSc1nc(N)nc(-c2cccs2)c1C#N,0,0.63061565,1727 -27698,FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1,0,0.32382923,7880 -27714,CN(C)c1ccnc(Oc2ccc(F)cc2)c1C#N,0,0.43955255,4674 -27720,Fc1ccc(-c2ccnc(=S)[nH]2)cc1,0,0.23585019,11865 -27738,COC(=O)c1sccc1NC(=O)CSc1cc(Cl)ccc1Cl,0,0.33678913,7436 -27767,COc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1,0,0.56062615,2612 -27771,Cc1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.7862835,469 -27783,O=C(Nc1ccccc1)c1cc(-c2ccccc2Cl)no1,0,0.34278148,7243 -27794,CC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1C,0,0.7510989,689 -27795,FC(F)(F)c1nc(Oc2ccccc2)c2ccccc2n1,0,0.6225692,1816 -27796,CC(=O)c1cc(C#N)c(Oc2ccc(Cl)cc2Cl)nc1C,0,0.7806698,493 -27800,CC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C,0,0.65038186,1515 -27806,CCOC(=O)c1c(-c2ccccc2)cn2ccccc12,0,0.50908184,3364 -27818,CCOC(=O)Cn1nc(/C=C/c2ccc(C)cc2)ccc1=O,0,0.56008434,2617 -27840,Cc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1,0,0.46236995,4188 -27851,CCOc1cnc(-c2ccc(Cl)cc2)o1,0,0.28206864,9490 -27863,COc1ccc(Oc2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.7311799,820 -27878,CO/N=C(/CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1,0,0.40351558,5499 -27896,Cc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.6685996,1341 -27899,COC(=O)c1cc(C#N)c(Oc2cccc(C)c2C)nc1C,0,0.78350085,481 -27903,COC(=O)c1cc(C#N)c(Oc2ccccc2)nc1C,0,0.5656425,2534 -27905,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2)cc1,0,0.66225994,1396 -27909,CCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1,0,0.46101364,4213 -27947,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccccc1Cl,0,0.79186493,441 -27972,CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1,0,0.46130946,4204 -27980,COCCOc1cc(-n2ccnc2SC)c(Cl)cc1Cl,0,0.34824947,7085 -27987,FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12,1,0.62042385,1838 -27990,CC1=C(C#N)CCC(=O)N1Cc1ccc(C)cc1,0,0.3879465,5914 -27995,CSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.38270143,6060 -27999,CC1=C(C#N)CCC(=O)N1Cc1c(C)cc(C)cc1C,0,0.49775916,3546 -28001,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1,0,0.6482613,1540 -28016,CC(C)Oc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.63128185,1719 -28020,CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CCC2,0,0.48354745,3810 -28049,Cc1ccc(/C=N\NC(=O)c2csnn2)cc1,0,0.25166288,10973 -28054,Cc1cccc(/C=N\NC(=O)c2sccc2-n2cccc2)c1,0,0.54222244,2871 -28055,CN(C)c1ccc(/C=N\NC(=O)c2csnn2)cc1,0,0.24781482,11177 -28056,O=C(N/N=C\c1ccc(Cl)cc1Cl)c1sccc1-n1cccc1,0,0.53261733,3006 -28064,O=c1c2ccsc2ncn1Cc1ccc(Cl)cc1,0,0.5776075,2366 -28086,Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl,0,0.44401705,4563 -28100,Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1C(C)c1ccccc1,0,0.6767728,1255 -28102,O=c1oc(Nc2ccc(F)cc2)nc2ccccc12,0,0.6204015,1839 -28107,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(Cl)c1,1,0.82714283,280 -28117,CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.6433257,1598 -28127,O=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1,0,0.16892761,16386 -28139,CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F,0,0.3882304,5907 -28146,Cc1cc2[nH]ncc2cc1NC(=S)NC(=O)c1ccccc1,0,0.35881978,6747 -28164,C=CCn1c(C)cc(C)c(C#N)c1=O,0,0.31930137,8038 -28171,COC(=O)CSc1nc(SCc2ccc(C)cc2)nc2c1CCCC2,0,0.48452166,3787 -28172,CCSC1=NC(C)(C)C=C(C)N1,0,0.23296373,12019 -28185,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1,0,0.34285554,7239 -28191,Cc1ccsc1-c1ccnc(-n2cccc2)n1,0,0.31749216,8119 -28229,CCOC(=O)C(C)N1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.32578933,7815 -28245,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.3008187,8740 -28281,O=C(Nc1ccccc1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.51801705,3239 -28289,O=C(NCc1ccccc1Cl)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.27372512,9858 -28294,Cc1cc(C)c2c(-n3cccc3)nn(C)c2n1,0,0.33537006,7493 -28319,O=C(c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)N1CCOCC1,0,0.24729988,11206 -28336,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C=O,0,0.5827366,2296 -28342,O=C(NNC1=NCCCCC1)c1ccccc1,0,0.14335828,18386 -28352,CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.4778156,3914 -28367,Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1,0,0.57377964,2427 -28375,Cc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,0,0.5623578,2583 -28384,O=C(c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1)N1CCOCC1,0,0.3231943,7900 -28390,Cc1ccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)cc1,0,0.5548689,2695 -28393,Fc1ccc(N2CCN(c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n3)CC2)cc1,0,0.6891749,1159 -28395,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccccc4)CC3)nc2n1,0,0.7607867,629 -28403,N=c1c2cn[nH]c2ncn1Nc1ccccc1F,0,0.26613465,10213 -28438,O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1Cl,0,0.5039729,3455 -28444,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.22463617,12480 -28478,CC(C)CC(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.6727143,1294 -28499,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1,0,0.095961,21690 -28502,COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0,0.60661507,1988 -28509,CC(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.21059671,13421 -28537,CCN(CC)N=Nc1[nH]nc2nc(C)cc(C)c12,0,0.27354482,9870 -28551,CC(C)(C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.40602636,5453 -28591,CC/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.4150673,5254 -28605,CCCC(=O)NC(Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,0,0.35916936,6735 -28607,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(C)cc2)cc1,0,0.15361242,17562 -28641,CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-],0,0.17309651,16061 -28755,O=[N+]([O-])c1ccc(N2CCOCC2)nc1,0,0.17085864,16240 -28767,COc1ccc(-n2cnc3sc(-c4ccccc4)cc3c2=O)cc1,0,0.5430357,2854 -28773,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=S)N1,0,0.3516728,6976 -28777,Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c(C)c1,0,0.6132123,1907 -28785,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc[nH]c23)c1,0,0.35923412,6732 -28797,Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.12990032,19400 -28806,COc1ccccc1N1CCN(/N=C\c2ccc(C)o2)CC1,0,0.28928354,9213 -28807,O=C(c1ccco1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.3684596,6467 -28813,CC1(C)Cc2ccccc2C(N/N=C/c2cccc(F)c2)=N1,0,0.39890915,5629 -28819,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,0,0.29396942,9006 -28826,C/C(=N\NC(=O)C(C)Sc1ccccc1)C(C)(C)C,0,0.18150604,15427 -28862,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccn2C)n[nH]1,0,0.52652276,3115 -28884,CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1,0,0.6323084,1706 -28888,CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCC(=O)OC,1,0.44736317,4485 -28891,CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O,0,0.57811826,2358 -28932,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C,0,0.20236966,13944 -28963,Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1,0,0.22974561,12198 -28973,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3cccc(C)c3)n2)CCc2ccccc21,0,0.37350678,6318 -28998,Cc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1C,0,0.69703513,1102 -29014,Cc1cccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)c1,0,0.6215075,1828 -29038,O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1Cl,0,0.45870796,4255 -29049,Cc1nc2sccc2c(=O)n1-c1ccccc1Cl,0,0.36338466,6604 -29052,Cc1cc([N+](=O)[O-])nn1Cc1ccccc1F,0,0.22737582,12331 -29054,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21,0,0.71305406,967 -29091,Cc1ccc(NC(=S)NNC(=O)CCn2cc(C)cn2)cc1,0,0.20515287,13773 -29101,CCOC(=O)c1cc(C(C)=O)n2ccccc12,0,0.1820896,15391 -29145,Cc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29704446,8886 -29146,Cc1cc2c(=O)n(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c(C)nc2s1,0,0.59341335,2159 -29164,O=c1ncn(-c2ccccc2F)c2ncccc12,0,0.21453506,13166 -29179,Fc1ccc(CCNCc2cccc(Cl)c2)cc1,0,0.4756741,3957 -29196,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.5374149,2942 -29210,CCCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC,0,0.17164059,16182 -29218,CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1CC,0,0.37622973,6247 -29221,CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC,0,0.15764344,17243 -29257,CCC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20379025,13869 -29260,CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C,0,0.49761504,3549 -29267,COc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br,0,0.5065194,3406 -29272,Cc1nc(SCC(=O)c2ccccc2)c([N+](=O)[O-])[nH]1,0,0.2777838,9672 -29287,COc1ccc(OCC(=O)N/N=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,0,0.49631235,3568 -29317,COCCNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.18125261,15445 -29318,COc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,1,0.52098286,3203 -29324,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.7836122,479 -29348,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CC,0,0.15586744,17394 -29361,COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.8379004,243 -29368,COc1ccc(NC(=O)c2ccccn2)cc1,0,0.2637167,10321 -29375,COCCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O,0,0.10162731,21364 -29394,COc1cc(N/C=C\c2nnnn2-c2ccc(Cl)cc2)c(C(C)=O)cc1OC,0,0.74267167,733 -29448,COc1ccc(/C=N\NC(=O)c2sc(N)nc2C)cc1OC,0,0.49131396,3659 -29457,CC1(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1,0,0.11571846,20404 -29460,Cc1ccc(NC(=S)NNC(=O)c2nn(C)c(C)c2Cl)cc1,0,0.2889758,9227 -29468,COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O,0,0.10452172,21171 -29475,Cc1cc(C)cc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.11919139,20179 -29485,COc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.47284302,3996 -29486,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.7531237,675 -29489,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1,0,0.7523102,678 -29493,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.73705935,771 -29495,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.82725114,278 -29496,Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2)n1,0,0.81759226,316 -29514,O=C(NCc1ccc(C(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.5280364,3086 -29528,COc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1,0,0.12331186,19881 -29531,CC(C)NC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O,0,0.10368132,21228 -29537,C=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O,0,0.0770945,22611 -29550,CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.5665665,2521 -29563,Cc1nn(C)c(C)c1/C=N/NC(=O)c1csc2ccccc12,0,0.5026827,3469 -29564,CCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OC,0,0.12695901,19613 -29572,CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1C,0,0.42874593,4930 -29579,CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.06131263,23065 -29581,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CCOC,0,0.21484783,13137 -29587,COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.39030716,5847 -29598,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1)CC2,0,0.40395877,5486 -29614,C=CCOc1ccc2ccccc2c1CNCCCN1CCOCC1,0,0.1918912,14689 -29616,O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1Cl,0,0.5636165,2569 -29630,Cc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.58931565,2207 -29638,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1cccnc1,0,0.34041318,7308 -29656,Cc1ccc(C)c(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.23321523,12010 -29658,Cc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1,0,0.20490718,13789 -29662,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c1,0,0.26432505,10299 -29676,CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.12740661,19582 -29679,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.13248213,19233 -29705,Cc1cc(C)n(-c2ccc(C(=O)OC(C)C)cc2)n1,0,0.1197985,20129 -29706,COc1cccc(-n2cnc3sc(-c4ccccc4)cc3c2=O)c1,0,0.57651824,2381 -29707,COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1OC,1,0.76725996,572 -29713,O=C(Nc1ccccc1)O/N=C/c1ccncc1,0,0.1942758,14509 -29723,CCn1c(/C=C2\C(=O)N(C)c3ccccc32)nc2ccccc2c1=O,0,0.765481,588 -29727,COc1ccc(OCC(=O)NNC(=O)c2ccccn2)cc1,0,0.10274324,21284 -29729,CCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,0,0.76094604,626 -29732,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1,1,0.31482938,8219 -29740,Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1,0,0.32730108,7755 -29766,Cc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(C)c1,0,0.62630326,1782 -29774,COc1cc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc(OC)c1,0,0.7233286,878 -29803,CC(C)OC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.31413597,8240 -29810,COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)n2)c1,0,0.78514135,474 -29814,Cc1ccc(C(=O)NNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.11855642,20225 -29840,CCCC/C(C)=N/NC(=O)Nc1ccccc1,0,0.2448587,11324 -29848,O=C(NCc1cccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.17556648,15857 -29873,c1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1,1,0.76696897,576 -29885,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1,1,0.6741161,1283 -29890,COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1,0,0.5862819,2249 -29907,Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1C,0,0.25713062,10647 -29923,Cc1ccc(C(=O)NCc2ccco2)cc1[N+](=O)[O-],0,0.13445866,19095 -29932,CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1,0,0.2259436,12409 -29950,CC(O)C(=O)N/N=C/c1cccc(Cl)c1Cl,0,0.2796429,9585 -29961,CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.17827569,15662 -29962,Cc1cc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2cc1C,0,0.6306495,1726 -29968,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.08542734,22243 -29975,COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2cccs2)C1=O,0,0.69768417,1099 -30007,COC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.14366122,18355 -30008,O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12,1,0.1182078,20249 -30011,O=C(NCC1CCCO1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.1089384,20881 -30020,O=C(N/N=C/c1ccncc1)c1ccccc1,0,0.19894375,14194 -30028,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1,0,0.44054794,4650 -30033,O=[N+]([O-])c1cccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)c1,0,0.7629268,610 -30072,CC(C)CC(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.16389655,16776 -30075,Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1,0,0.31664425,8149 -30080,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2C)n1,0,0.11913763,20182 -30095,CC(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.10691647,21011 -30115,Cc1ccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)cc1C,0,0.30684668,8508 -30120,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.20960222,13478 -30125,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.20097624,14048 -30147,CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.19012119,14807 -30150,Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)CCC2,0,0.8331536,259 -30171,COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C,1,0.42683697,4972 -30194,COc1ccccc1CSc1nc2ccccc2[nH]1,1,0.41533777,5247 -30211,COc1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.5477933,2797 -30214,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1,0,0.1746599,15933 -30248,COc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.2427633,11445 -30266,COc1ccccc1Nc1nc2ccc(C)cc2cc1C#N,0,0.85543555,182 -30284,C/C(CC(=O)Nc1ccccc1Br)=N\NC(=O)C(=O)N1CCCC1,0,0.09344497,21829 -30299,Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-],0,0.22898975,12236 -30304,C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccs1,0,0.15856923,17172 -30307,Cc1ccc(/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1,0,0.6113187,1926 -30315,COC(=O)c1cc(NC(=O)N2c3ccccc3Sc3ccccc32)cc(C(=O)OC)c1,0,0.5951198,2138 -30327,Cc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.3394633,7342 -30351,COc1ccccc1/C=N/NC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.22031027,12745 -30354,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1C,0,0.117271096,20310 -30372,O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1Cl,0,0.48218462,3824 -30388,CCCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.29167587,9099 -30400,CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C,0,0.43630674,4747 -30403,COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.57655853,2379 -30414,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1,0,0.2714594,9975 -30438,Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4cccs4)c3)nc2c1,0,0.85264754,189 -30442,O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.8724769,142 -30464,CC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1,0,0.1848065,15184 -30475,C=CCNC(=S)NNC(=O)c1cccc2ccccc12,0,0.1924837,14642 -30496,CC(C)c1ccc(CNCc2ccccc2)cc1,0,0.4038375,5489 -30514,COc1ccccc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.368454,6469 -30520,O=C(NNC(=O)C1CCCO1)c1ccc(Cl)cc1,0,0.13516168,19044 -30540,COCC(=O)Nc1cc(C(=O)Nc2ccccc2C)ccc1Cl,0,0.17189886,16163 -30562,CCCCNC(=O)C(=O)c1ccccc1NC(C)=O,0,0.1083995,20920 -30563,O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.09071186,21972 -30579,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1cccc(F)c1)NC1CCCCC1,0,0.20425248,13836 -30580,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccccc1)NC1CCCCC1,0,0.18680902,15039 -30627,Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2cc1C,0,0.47279784,3998 -30629,COc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,1,0.84326774,222 -30661,Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1,0,0.8709736,147 -30668,CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl,0,0.24850817,11136 -30685,Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1,0,0.43745774,4728 -30687,Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccccc3C(=O)N2O)o1,1,0.7020002,1055 -30703,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1C,0,0.7041871,1037 -30714,CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.21696284,12984 -30728,O=C(CCCOc1ccccc1)NCc1ccco1,0,0.20639804,13672 -30784,CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1,0,0.39467347,5741 -30786,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5c(C)cc(C)cc5n34)CC2)cc1,0,0.57691115,2372 -30805,O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1,0,0.6783815,1231 -30807,COC(=O)c1ccc(NC(=S)N2CCN(Cc3cccc(C)c3)CC2)cc1,0,0.3000788,8768 -30826,Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.23291007,12024 -30849,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccccc2Cl)c1,0,0.30461448,8590 -30886,O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F,0,0.4503053,4420 -30980,CCC(CC)C(=O)Nc1ccc(C)c(O)c1,0,0.15528303,17433 -31006,Cc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1,0,0.6771823,1248 -31008,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1,0,0.61554986,1882 -31020,CC(C)CC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.28656596,9316 -31046,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1,0,0.35894975,6742 -31057,Cc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.20272021,13925 -31063,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2OC)cc1,0,0.122273475,19949 -31073,Cc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1,0,0.4180761,5176 -31074,CCC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.1482888,18001 -31080,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.647088,1554 -31091,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1,0,0.23904826,11674 -31136,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1,0,0.56133616,2604 -31142,O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1Cl,0,0.44187644,4618 -31158,Cc1cccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)c1,0,0.57204694,2447 -31172,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2,0,0.4114986,5332 -31181,O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccccc1,0,0.7011685,1066 -31184,ONC(=Nc1ccccc1)c1ccccc1Cl,0,0.38327345,6045 -31186,CCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(C)cc1,0,0.30049813,8751 -31209,CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,0,0.3316553,7594 -31223,CN1OC(COC(=O)c2ccccc2)CC1c1ccccc1,0,0.24188958,11493 -31225,COc1nc(-c2ccccc2Cl)ccc1C#N,0,0.5710388,2462 -31228,NC(=S)Nc1cccc2cnccc12,0,0.21737006,12956 -31236,COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2,0,0.27789134,9665 -31241,CC(Oc1cccc(F)c1)C(=O)/C=C\N(C)C,0,0.63283205,1698 -31244,O=C(NCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1,0,0.28048745,9545 -31246,Cc1cc(C)cc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1,0,0.3162001,8167 -31257,Cc1c(CCO)c(=O)[nH]n1C(=O)c1c(F)cccc1F,0,0.14376917,18348 -31265,Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1,0,0.67713726,1249 -31296,CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,0,0.51363516,3292 -31298,Cc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.36731234,6503 -31307,O=C(Nc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,0,0.23870991,11701 -31311,CSc1ncc(C(=O)O)c(C)n1,0,0.12110564,20048 -31327,Cc1cccc(Oc2ncnc3onc(C)c23)c1C,0,0.37624708,6245 -31328,C=CCn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.31943288,8034 -31329,CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.39588335,5699 -31338,CN1OC(COC(=O)c2ccc(Cl)cc2)CC1c1ccccc1,0,0.28145552,9517 -31342,Clc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1,1,0.8548813,184 -31354,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.087332405,22150 -31374,CCCc1cc(=O)[nH]c(-n2[nH]c3c(c2=O)CCCC3)n1,0,0.25542605,10741 -31392,O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(F)cc1,0,0.2757932,9769 -31405,FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccccc1,1,0.60696334,1984 -31411,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.52928525,3068 -31416,O=c1[nH]ncn1-c1cccc(C(F)(F)F)c1,0,0.19519372,14453 -31426,Cc1nc2cc(CC(=O)O)ccc2o1,0,0.15713033,17281 -31440,CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.48018613,3862 -31447,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.53388566,2988 -31459,Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1,0,0.37533218,6269 -31460,COc1cnc(SCC(=O)O)[nH]c1=O,0,0.10946967,20845 -31464,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.6087915,1957 -31479,CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.35024926,7018 -31501,Brc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1,0,0.4012067,5558 -31508,Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,0,0.23099267,12140 -31510,On1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.6287418,1745 -31514,CCOC(=O)/C(C#N)=C\N(C)C,0,0.38889065,5888 -31522,Cc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1,0,0.17619023,15826 -31526,CCOC(=O)COc1ccsc1C(=O)OC,0,0.20121515,14034 -31545,O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.12050013,20081 -31549,O=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.27132314,9982 -31556,O=C(Nc1ccnc(-c2cccnc2)n1)c1cccc(Cl)c1Cl,0,0.5600407,2619 -31563,CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C,0,0.7222904,887 -31571,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC,0,0.4261495,4987 -31575,CSc1ccccc1-c1nnc(-c2ccccc2)o1,0,0.32452446,7854 -31578,O=C(c1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1,0,0.6435264,1593 -31581,CC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.31652802,8155 -31602,Cc1ccn2c(C(=O)CSc3ccc(Cl)cc3Cl)c(C)nc2c1,0,0.6866494,1174 -31605,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccccc1Cl,0,0.34702978,7113 -31613,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccccc2Cl)no1,0,0.3486282,7070 -31647,COC(=O)C(Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1)N1Cc2ccccc2C1=O,0,0.5399622,2900 -31650,COCCCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N,0,0.6715653,1306 -31655,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1,0,0.2661571,10211 -31656,O=S(=O)(c1ccc(F)cc1)n1ccc2cccnc21,0,0.26967508,10061 -31678,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1,0,0.476221,3943 -31690,CCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.23645256,11831 -31691,COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1Cl,0,0.7746218,535 -31693,COC(=O)c1sc2ncccc2c1OCc1cccc(Cl)c1,0,0.66338086,1390 -31701,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1,0,0.83893335,240 -31705,O=C(O)CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.19476797,14478 -31709,O=C(O)Cc1ccc2ocnc2c1,0,0.14846222,17989 -31724,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.116046526,20392 -31744,COc1cccc(-n2c(C)n[nH]c2=O)c1,0,0.12343257,19876 -31757,CSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.38325244,6047 -31762,CN(C)c1nc(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1,0,0.262592,10375 -31779,O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1,1,0.640225,1632 -31780,O=C(Nc1cccc(Cl)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.28958753,9204 -31800,CSc1ccccc1-c1nnc(-c2ccc(C)cc2)o1,0,0.3461894,7139 -31822,COc1ccc(-n2nc(N)c3c(=O)oc(N(C)C)nc32)cc1,0,0.20835361,13547 -31824,CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1,0,0.43303347,4824 -31826,OC(CSc1ccccc1Cl)CN1CCN(c2ccc(F)cc2)CC1,0,0.557014,2661 -31832,O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl,0,0.21501623,13125 -31858,N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1,0,0.45427325,4335 -31882,N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1,0,0.6541449,1473 -31929,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,0,0.1222245,19954 -31948,COC(/C=C/Nc1ccc(C)cc1)=C(C#N)C#N,0,0.6377125,1651 -31969,CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.7613933,623 -31996,CC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.29856557,8828 -32001,Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.40833998,5397 -32010,CNC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.3153143,8201 -32011,Cc1cccc(Oc2ccc(C(=O)NC3CCSC3=O)cn2)c1C,0,0.35954964,6721 -32012,O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1Cl,0,0.607781,1974 -32014,Cc1ccc(Oc2ccc(C(=O)NC3CCSC3=O)cn2)cc1,0,0.2532541,10871 -32020,O=C(Nc1ccc(Br)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.17554522,15860 -32040,O=C(Nc1ccccc1Br)C1CCC(=O)N1Cc1ccccc1Cl,0,0.15979221,17082 -32043,Clc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1,0,0.5957424,2131 -32072,CC(C)NC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.34700027,7116 -32090,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1,0,0.51477444,3282 -32101,Cc1ccc(N/N=C2/CCCNC2=O)cc1,0,0.23241988,12043 -32104,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.1685764,16421 -32112,Cc1cc(C)c(S(C)(=O)=O)c(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.4037722,5493 -32121,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.52098423,3202 -32139,CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.31827533,8082 -32161,CC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C,0,0.76239306,615 -32162,CNc1cc(CSC)nc(SCc2ccc(Cl)c(Cl)c2)n1,0,0.60430694,2020 -32191,CCn1c(C)[n+](CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21,0,0.46553585,4139 -32201,COc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccco1)=N2,0,0.6394892,1637 -32210,CCN(CC)CC(=O)NN=C(c1ccccc1)c1ccccc1,0,0.27462488,9825 -32211,C=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.121833034,19977 -32214,Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1,0,0.16876282,16399 -32238,Cc1ccc(NC2OC(C(O)CO)C(O)C2O)cc1[N+](=O)[O-],0,0.35245523,6948 -32253,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1cnc(-c2ccccc2)s1,0,0.8262095,283 -32266,COc1cc(O)oc1C=Nc1ccc(Cl)cc1Cl,0,0.68159306,1205 -32270,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.24986114,11073 -32280,CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.3766487,6233 -32281,O=c1[nH]nc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12,0,0.7256681,862 -32300,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)O,0,0.17195898,16158 -32301,Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1,0,0.42844725,4933 -32305,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccc(Cl)cc1,0,0.46421653,4161 -32306,Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.2447363,11334 -32308,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.10546907,21108 -32317,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccccc1,0,0.15077484,17811 -32324,CCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0,0.50278115,3468 -32352,COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)c1,0,0.28085083,9531 -32368,COc1ccc(CNc2ncnc3cc(OC)c(OC)cc23)cc1,0,0.66873133,1340 -32373,CC(O)(CS(=O)(=O)Cc1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.35567442,6851 -32374,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4)c(C)c(C)cc32)c1,0,0.76253384,613 -32398,N#CC(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.65348524,1481 -32420,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.40582606,5457 -32437,CC(O)(CS(=O)(=O)Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24909012,11107 -32442,CSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(=O)[nH]1,0,0.27238744,9937 -32444,Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.3033943,8634 -32454,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,0,0.40389743,5487 -32473,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2,0,0.6747146,1277 -32477,Cc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1,0,0.18087682,15468 -32486,O=C(O)CSC(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.268837,10102 -32498,CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1,0,0.62850654,1750 -32503,O=C(NCCNS(=O)(=O)c1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.21782002,12928 -32508,Clc1ccccc1Nc1ncnc(-n2cccc2)n1,0,0.34296134,7237 -32511,O=c1[nH]nc(Cc2ccc(-c3ccc(Cl)cc3)o2)c2ccccc12,1,0.73504937,787 -32513,N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1O,0,0.7888119,463 -32530,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl,0,0.56373024,2567 -32535,CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC,0,0.48800126,3718 -32557,Cc1ccc(NC(=O)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,0,0.38363993,6034 -32564,N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)[nH]c1=O,1,0.7713745,551 -32565,Cc1[nH]ccc(=O)c1OCc1ccc(Cl)cc1,0,0.44348016,4578 -32582,CSc1nc(C)c(CCOC(=O)c2ccccc2)c(=O)[nH]1,0,0.22653304,12378 -32588,COc1cc(O)oc1C=Nc1ccc(C(F)(F)F)cc1,0,0.39027563,5849 -32591,Cc1cccc(C)c1Oc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.75157,685 -32593,Cc1c(C#N)c(NC(=O)c2cccc(Cl)c2)n(Cc2ccccc2)c1C,0,0.8029586,393 -32596,Cn1c(Cl)c(/C=N/OC(=O)c2ccccc2Cl)c2ccccc21,0,0.7181556,922 -32636,COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1,0,0.7561744,655 -32646,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,0,0.44445613,4552 -32665,COC(=O)CNC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.12129998,20030 -32668,O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1,0,0.43801275,4719 -32679,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O,0,0.667853,1348 -32688,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.1694146,16348 -32712,COc1cc(O)oc1C=Nc1ccccc1,0,0.3148494,8218 -32744,O=[N+]([O-])c1cn(Cc2ccc(Cl)cc2)cn1,0,0.44503477,4539 -32746,C/C(CC(=O)Nc1cccc(Cl)c1)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.3515094,6981 -32754,O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1C(=O)c3ccccc3C1=N2,1,0.81525123,327 -32781,CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C)CC2)cc1,0,0.46893728,4071 -32783,O=C(CSc1ncccn1)N/N=C/c1cccs1,1,0.16638784,16585 -32786,Cc1cccc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)c1,0,0.40381014,5492 -32789,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1,0,0.17891641,15615 -32795,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1cccc(Cl)c1,0,0.4703421,4049 -32817,O=C(/C=C/c1ccco1)NCC1CCCO1,0,0.1275619,19568 -32821,O=C(Nc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.7270743,848 -32827,O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1,1,0.33222985,7578 -32830,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.23396955,11971 -32836,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C(N)=O)C1,1,0.39956152,5611 -32841,Cc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1,0,0.1902354,14799 -32844,CCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1,0,0.66386086,1387 -32853,Cc1cccc(N2CCN(CCc3ccccc3)CC2)c1C,0,0.424594,5028 -32858,Cc1ccc(N2CCN(CCc3ccccc3)CC2)cc1,0,0.42896482,4922 -32868,O=C1CC(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2N1,0,0.5314776,3028 -32874,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(N(C)C)cc1,0,0.7006528,1072 -32894,Cc1cc(NC(=S)Nc2ccccc2)ccc1Br,0,0.38043025,6113 -32919,O=C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl,0,0.5165779,3258 -32920,Cc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1,0,0.3195602,8030 -32940,Cc1ccc(Sc2cc(Cl)nc(N)n2)cc1,0,0.6089118,1956 -32963,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.46134934,4203 -32972,CCCCNC(=O)C(=O)NC(C)CCc1ccccc1,0,0.12858081,19487 -32974,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1,1,0.7285266,839 -32998,CCCCC(CC)CN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.49874264,3529 -33000,CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCc2ccco2)cc1,0,0.30371135,8621 -33001,COc1cc(C)ccc1OCCOc1ccccc1Cl,0,0.5271917,3101 -33013,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1cccnc1,0,0.2069956,13639 -33015,COc1cccc(OCCCOc2ccccc2C(C)C)c1,0,0.4579695,4274 -33022,Cc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccco1,0,0.5065116,3407 -33025,CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C,0,0.5045887,3435 -33030,N=C1c2ccccc2CN1NC(=O)c1ccc(Cl)cc1,0,0.42476434,5022 -33092,CNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O,0,0.15070666,17820 -33097,O=C(Oc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.1616512,16948 -33102,CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.26121226,10435 -33105,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1,0,0.26737192,10155 -33113,Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C,1,0.5702555,2476 -33116,Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1,0,0.56074244,2609 -33142,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)c(Cl)c1,0,0.21257687,13295 -33143,COc1ccc(NC(=S)Nc2ncccc2C)c(OC)c1,0,0.2902603,9175 -33148,Cc1cccc(OCCCOc2cccc3cccnc23)c1C,1,0.7545959,668 -33150,CC(C)Oc1ccc2ccccc2c1C=O,0,0.60870576,1959 -33158,COc1ccc([N+](=O)[O-])cc1NCc1ccccc1C,1,0.39312524,5786 -33198,O=C(Nc1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1,0,0.3461018,7142 -33239,O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1,0,0.46574497,4135 -33245,Cc1ccc2oc(N)c(C=O)c(=O)c2c1,0,0.46850666,4079 -33247,N#Cc1c(N)nc2c(c1N)CC(CO)O2,0,0.46600136,4129 -33259,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC,0,0.43556604,4767 -33264,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccccc1,0,0.3946879,5740 -33272,COC(=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1CC(=O)OC,0,0.5489539,2774 -33303,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1,0,0.3861167,5976 -33309,O=C(/C=C/c1ccccc1)N(c1ccccn1)C1CCCCC1,0,0.58296335,2293 -33322,CCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.50415325,3448 -33327,Oc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1,0,0.8465326,209 -33335,COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1,0,0.38780576,5920 -33373,CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C(=O)OCC)c1C,0,0.52274066,3172 -33394,Cc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.6280608,1758 -33407,Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1,0,0.7036103,1042 -33419,Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1C,0,0.5295336,3064 -33437,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.3731358,6328 -33438,COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC,0,0.83352226,257 -33453,Cc1cccc(NC(=O)/C(C#N)=C\c2cccnc2)c1,0,0.5450005,2825 -33469,CN(C)CCNC(=S)Nc1ccc(Cl)cc1,0,0.2767488,9715 -33473,COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc(C(=O)OC)c1,0,0.13601539,18984 -33478,NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1,0,0.25355658,10857 -33498,Cc1ccc(NC(=S)N2CCOCC2)c(C)c1,0,0.12531266,19736 -33504,O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.43647733,4744 -33513,COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.52572954,3130 -33519,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(C)CCO)c1OC,0,0.10296842,21263 -33525,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2,0,0.65669394,1448 -33556,Cc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1,0,0.4086393,5389 -33558,CC1(C)CC(=O)C=C(NCc2ccc(Cl)c(Cl)c2)C1,0,0.22918998,12228 -33568,O=C(O)c1cn(-c2ccc(F)c(F)c2)c2c(F)c(F)c(F)c(F)c2c1=O,0,0.19004217,14815 -33575,CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.13563944,19008 -33576,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCN1CCOCC1,0,0.25515598,10754 -33592,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.6907034,1142 -33631,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)cc1,0,0.45549113,4317 -33642,COc1cc(C(=O)NCC(C)C)c([N+](=O)[O-])cc1OC,0,0.1686338,16410 -33652,COc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1,0,0.3624658,6633 -33681,Cc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1,0,0.1595444,17106 -33690,CN(C)C(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.3698988,6419 -33698,CCCCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.43802792,4718 -33737,CC(C)(C)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.85444146,186 -33742,O=C(Cc1ccc(F)cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.21016917,13441 -33755,Cc1ccc(-c2cnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1,0,0.5226497,3175 -33763,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3)ccc21,0,0.86744124,154 -33773,CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(O)c2)c1,0,0.29676017,8894 -33781,S=C(Nc1ccc(Cl)cc1)N1CCOCC1,0,0.16390568,16773 -33785,O=[N+]([O-])c1ccccc1OCCCCN1CCCCC1,0,0.2926993,9066 -33829,S=c1[nH]cc(-c2ccccc2)n1-c1ccccc1,0,0.4880229,3717 -33836,C=CCOc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1,0,0.18289219,15325 -33848,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.40322942,5506 -33860,CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1,0,0.29788056,8857 -33863,O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,0,0.4565361,4302 -33865,O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(F)cc1)c1ccccc1Br,0,0.73556465,781 -33868,Cc1nc(N/N=C/c2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-],0,0.73564184,780 -33873,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.18316318,15300 -33874,CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.2765176,9726 -33890,COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)c(OC)c1,0,0.8117986,343 -33933,Cc1cccc(NC(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1C,0,0.484818,3779 -33949,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)c(OC)c2)c1,0,0.3569508,6813 -33963,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc2ccccc2n1,0,0.8336147,255 -33968,COc1ccc(C(=O)NC(=S)NCCO)cc1Br,0,0.18353622,15271 -33976,CCOc1cc(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.5670054,2515 -33980,CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.2909388,9134 -34017,CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.34252343,7250 -34019,CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1,0,0.55588305,2681 -34031,CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.28515473,9369 -34043,CC(C)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.6679228,1346 -34062,Cc1nc(NC(=O)c2ccc(F)cc2)nc2cc3c(cc12)OCO3,0,0.71509504,945 -34063,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1cccs1,0,0.13764836,18858 -34072,CCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12,0,0.1476622,18069 -34077,O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccccc1,0,0.1631176,16838 -34079,CCCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12,0,0.14286804,18424 -34085,CC(C)C(=O)NC(=S)Nc1ccccc1F,0,0.18897672,14897 -34131,CCOC(=O)/C(C#N)=C\c1ccc2c(c1)OCO2,0,0.32737267,7753 -34177,Cc1ccccc1NC(=O)c1ccc(CSc2ncccn2)cc1,0,0.1865209,15054 -34187,COc1cccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1,1,0.42174456,5093 -34220,Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1,0,0.5546161,2700 -34225,COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.4714626,4022 -34249,CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C,0,0.76219225,616 -34252,Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C,1,0.5997593,2075 -34253,COCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1,0,0.5454997,2820 -34265,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,0,0.28644747,9319 -34268,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.50719017,3389 -34273,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1O,0,0.314592,8222 -34278,CCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1,0,0.67215145,1301 -34309,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(Cl)cc2)N1O,0,0.37642738,6240 -34347,COc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1,0,0.66882974,1339 -34368,COc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)c(OC)c1,0,0.13664712,18936 -34383,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.20314111,13907 -34392,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.24162129,11513 -34416,CC1CCCCN1c1cc(C#N)c(C#N)cc1[N+](=O)[O-],0,0.37277856,6340 -34434,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=Nc1ccc(Cl)cc1,0,0.5633473,2573 -34461,CN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,0,0.27715707,9699 -34472,Cc1cc(Br)cc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3cccs3)nc12,0,0.5324481,3010 -34474,Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc12,0,0.64865243,1533 -34487,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1,0,0.6105259,1934 -34491,Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl,0,0.20800166,13569 -34546,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(Br)cc1,0,0.45078915,4409 -34547,Cc1ccccc1Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)N=2,0,0.608942,1955 -34548,CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1,0,0.3734888,6319 -34550,CC(C)CC(=O)NC(=S)N1CCCCCC1,0,0.10004968,21454 -34560,O=[N+]([O-])c1cccnc1N1CCOCC1,0,0.19099641,14754 -34568,CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O,0,0.6459153,1563 -34569,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)c(OC)c2)cc1,0,0.27038968,10035 -34580,Cc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1C,1,0.49447575,3603 -34581,O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1,0,0.4302285,4889 -34584,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.2775749,9679 -34673,CCn1c2ccccc2c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21,0,0.8050368,379 -34685,Cc1cccc(/C(N)=N/OC(=O)CCCN2C(=O)c3ccccc3C2=O)c1,0,0.25809816,10600 -34714,COc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O,0,0.21557984,13085 -34728,O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl,0,0.6782279,1233 -34736,O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-],0,0.51968634,3218 -34742,O=C1CNC(=O)/C1=C/c1ccc(O)cc1,0,0.41206607,5321 -34755,CC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1,0,0.21371086,13219 -34758,COc1cc(OC)cc(C(=O)NNC(=O)NC2CCCCC2)c1,0,0.10969387,20822 -34779,O=C(CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1,0,0.077320874,22607 -34786,CCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.4448306,4544 -34799,CCCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,0,0.19694532,14340 -34814,OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2F)CC1,0,0.35570392,6849 -34816,O=[N+]([O-])c1ccc(N2CCN(C(=S)NC3CCCCC3)CC2)cc1,0,0.19292228,14612 -34825,Cc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)c1,0,0.42575777,4997 -34826,Cc1cccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1C,0,0.17145382,16200 -34857,COc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1OC,0,0.54858667,2782 -34882,O=[N+]([O-])c1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.44998115,4428 -34889,COC(=O)CNC(=O)/C=C/c1ccc(OC)cc1,0,0.14884816,17964 -34891,CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.1919913,14680 -34912,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1,0,0.47825348,3901 -34913,COc1ccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.3839059,6028 -34925,Cc1occc1C(=O)N/N=C/c1cccs1,0,0.24478336,11330 -34931,COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.2914939,9108 -34942,CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1,0,0.6024852,2040 -34956,Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1,0,0.41578323,5237 -34958,O=C(COc1ccc(Cl)cc1Br)NNC(=O)C(=O)N1CCCCC1,0,0.16612253,16608 -34983,C=CCNCCCCOc1c(Cl)cc(C)cc1Br,0,0.46586564,4133 -34986,CCc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.09304728,21855 -35021,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.15572506,17403 -35023,CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cccs1,0,0.7732582,543 -35031,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.20553507,13732 -35045,CC(Nc1cc(N2CCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.25974417,10514 -35050,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.13091868,19324 -35083,COc1ccc(C2C(Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC,0,0.48019108,3861 -35100,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc3c2CCCC3)cc1,0,0.18965888,14845 -35104,COC(=O)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.48675543,3742 -35106,O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,0,0.5132887,3297 -35169,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,0,0.27646917,9730 -35175,COC(=O)CN(C(=S)Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.22983763,12196 -35184,COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.8064574,373 -35198,O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1,0,0.16004299,17055 -35199,CCc1ccc(C2(C)SC(NC(C)=O)=NN2C(C)=O)cc1,0,0.27793694,9662 -35211,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12,1,0.84619117,212 -35232,O=C(Nc1ccccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.24521251,11301 -35239,COC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1,0,0.19179681,14699 -35266,C=CCOc1ccccc1/C=C/C(=O)O,0,0.14009966,18633 -35283,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,1,0.8271718,279 -35287,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cccc([N+](=O)[O-])c1,0,0.20095682,14052 -35288,CCOc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC,0,0.49767637,3547 -35301,COc1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.17060497,16262 -35302,CCCCNCc1cc(Br)c(OCc2cccs2)c(OC)c1,0,0.5422661,2870 -35309,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1,0,0.88446337,107 -35326,CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O,0,0.4327717,4833 -35327,Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C,0,0.479841,3871 -35332,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.0990215,21524 -35348,COc1ccc(C)cc1NC(=O)C(=O)NCc1ccncc1,0,0.14683178,18125 -35350,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(Cl)cc1Cl,0,0.20392364,13855 -35355,CCC(C)NCCOCCOc1ccc(C)cc1Br,0,0.18752617,14987 -35408,Cc1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.19893555,14195 -35441,COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1,0,0.3994264,5612 -35487,CC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-],0,0.091602914,21919 -35515,S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl,0,0.3362553,7457 -35534,Cc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.27599213,9759 -35537,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br,0,0.19561633,14428 -35542,O=C(Cc1ccccc1)N/N=C/c1ccccc1Cl,0,0.30221176,8684 -35544,COc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC,0,0.4107452,5347 -35552,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Br)o1,0,0.7062097,1022 -35555,O=C(c1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.19699104,14338 -35561,CC(C)c1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1,0,0.88290673,111 -35565,O=C(/C(=C/c1ccccc1)c1ccccc1)N1CCCCC1,0,0.6411874,1621 -35572,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCOCC1,0,0.24816073,11152 -35619,CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1,0,0.8853269,104 -35634,Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1,1,0.8325509,263 -35635,O=C(O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1,0,0.2984307,8832 -35639,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.10374823,21222 -35642,COc1ccc(Cl)cc1NC(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.38318294,6049 -35651,Cc1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.22010924,12758 -35655,CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1,0,0.14164649,18518 -35659,CC(C)(C)C(=O)NC(=S)Nc1ccccc1F,0,0.15326996,17593 -35672,CCCCCCCC(=O)NNC(=O)Cc1ccccc1,0,0.41220355,5316 -35673,O=C(COc1ccc(Cl)cc1)NNC(=O)C(=O)N1CCCCC1,0,0.15002847,17869 -35711,COc1ccccc1CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1,0,0.23489034,11919 -35721,Cc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1,0,0.21978882,12777 -35725,CSc1ccccc1NC(=O)CSCc1ccccc1Br,0,0.29882586,8817 -35726,CC(C)NC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.5121986,3318 -35728,O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.4034744,5500 -35735,O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.6662563,1364 -35751,COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC,0,0.7206643,902 -35780,Cc1cccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,0,0.27047458,10024 -35787,O=C(c1cnccn1)N1CCN(c2ccccc2)CC1,0,0.13311295,19182 -35805,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.17453998,15937 -35821,CSc1ccc(Cl)c(C(=O)Nc2ccc(OCC(N)=O)cc2)c1,0,0.21241014,13305 -35846,Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,0,0.82254964,298 -35857,Cc1cccc(NC(=S)NNC(=O)CC(C)O)c1C,0,0.18387657,15246 -35864,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1C,0,0.44146153,4629 -35876,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.23966476,11633 -35897,CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1,0,0.72505087,867 -35905,CCC(=S)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-],0,0.369587,6426 -35915,CN1CCC(Nc2cccc(F)c2)CC1,0,0.26244974,10381 -35921,Cc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.675173,1270 -35925,CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.67774725,1240 -35934,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,1,0.8599455,172 -35965,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.4164048,5219 -35983,Cc1c(C(=O)N/N=C/c2ccccc2)sc(=S)n1C,0,0.40680796,5434 -35990,CC1(C)CC(=O)c2c(O)cc(OCc3ccc([N+](=O)[O-])cc3)cc2O1,0,0.31533346,8200 -35997,CCOC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1,0,0.1581429,17211 -36001,C=CCc1ccc(OCCOCCOc2ccccc2[N+](=O)[O-])c(OC)c1,0,0.3072853,8493 -36006,Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.57486075,2409 -36015,Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1,0,0.53120905,3035 -36017,CSc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1,0,0.26460156,10286 -36030,COc1ccccc1C/C(N)=N/OC(=O)COc1ccccc1C,0,0.21849722,12873 -36043,COc1ccc(NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.31899616,8055 -36046,CCOC(=O)c1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc(C(=O)OC(C)C)c1C,0,0.34950233,7047 -36081,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.45253336,4370 -36089,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccccc1,0,0.13299532,19195 -36090,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccccc1,0,0.15270646,17646 -36131,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1OC,0,0.14308341,18410 -36141,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.41251346,5311 -36143,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Br)cc1,1,0.6557668,1462 -36150,Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1,0,0.7430302,730 -36177,NC(N)=N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.35649747,6828 -36191,Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1,0,0.9521359,17 -36197,COc1ccc(C(CC(=O)c2ccc(O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.39850438,5639 -36198,Clc1cccc(Cl)c1/C=N\Nc1nccs1,0,0.54304355,2853 -36256,CNC(=S)NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1,0,0.3762092,6248 -36301,Cc1cc(C)c(S(=O)(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.15763754,17244 -36318,Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O,0,0.40454754,5480 -36328,Cc1ccnc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)c1,0,0.414668,5261 -36329,COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl,1,0.76706064,575 -36330,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.575141,2404 -36338,CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N,1,0.8366059,247 -36343,O=C(Nc1cccc2ncccc12)C(Cl)(Cl)Cl,0,0.48036548,3857 -36354,COc1ccc(NC(=O)CC(C)C)c([N+](=O)[O-])c1,0,0.15387301,17545 -36365,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1,0,0.45856076,4260 -36370,Cc1ccnc(NC(=S)NC(=O)c2ccco2)c1,0,0.20525488,13763 -36371,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1Cl,0,0.19746904,14310 -36378,CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C,0,0.2866835,9311 -36383,COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1OC,0,0.57287765,2438 -36384,COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1OC,0,0.32665068,7775 -36390,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)c(C)c2)cc1,0,0.5124648,3311 -36406,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1,0,0.44255757,4598 -36424,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3cc(F)ccc3n(C)c2n1,0,0.39795798,5648 -36431,CC(C)OC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.19592345,14413 -36438,COc1ccccc1Nc1nc2nonc2nc1N1CCC(C)CC1,0,0.56748694,2508 -36441,Cc1cccc(OCCN2C(=O)C(=O)c3cccc(C)c32)c1,0,0.661223,1405 -36442,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cccc2C)cc1,1,0.39438897,5751 -36449,COCCCNC(NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl,0,0.32942784,7677 -36486,Cc1cccc(NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1,0,0.40757412,5419 -36491,CC(C)CCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1,0,0.2523407,10928 -36499,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.41215098,5320 -36528,O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1,0,0.38611504,5977 -36568,Cn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccccc1,0,0.17476171,15926 -36572,O=C(NCC1CCCO1)c1sc2cc(Cl)ccc2c1Cl,0,0.35007584,7028 -36595,COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1cccc(C)c1,0,0.8336094,256 -36611,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1,1,0.61350137,1902 -36613,Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1,0,0.5879811,2224 -36615,COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccc(F)cc2)c1,0,0.72216487,890 -36616,Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1,0,0.458644,4257 -36618,CN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.32714918,7757 -36625,CCOC(=O)C(CCCCCOc1ccccc1[N+](=O)[O-])C(=O)OCC,0,0.37447932,6290 -36637,O=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.76845264,563 -36640,C=CCNC(=O)C1(c2ccccc2)CC1(Cl)Cl,0,0.26471245,10282 -36641,CCOc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.34068334,7298 -36668,C#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.18613921,15084 -36680,CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.20571487,13719 -36699,COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C)cc1,0,0.8151006,329 -36701,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1,0,0.33603433,7466 -36702,COc1cccc(NC(=O)C2CC2(c2cccc(OC)c2)c2cccc(OC)c2)c1,0,0.7248177,872 -36719,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1cccc(Cl)c1,1,0.5937088,2153 -36722,CCCC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.21778888,12932 -36730,Cc1cccc(NC(=S)Nc2ccccn2)c1C,0,0.23620519,11849 -36735,O=C(NNC(=O)c1cccnc1)Nc1cccc(Cl)c1Cl,0,0.17965394,15559 -36736,COc1cccc(C2=Nc3cccc4cccc(c34)N2)c1,0,0.82431656,292 -36744,O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)nc1,0,0.83687395,246 -36759,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1,0,0.6730866,1291 -36783,CCOc1ccccc1NC(=O)N1CCC2(CC1)OCCO2,0,0.16207598,16914 -36790,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cc(Cl)ccc1OC,0,0.4917252,3652 -36797,Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3,0,0.35839954,6759 -36798,CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.7917883,443 -36824,COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC,0,0.3191981,8043 -36832,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.27439114,9834 -36848,COc1ccc(NC(=O)c2cccnc2NCCc2ccccc2)cc1,0,0.40555647,5460 -36857,O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1,0,0.8645432,162 -36867,CCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,0,0.46293646,4174 -36875,Cc1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1C,0,0.40880376,5383 -36877,Cc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.37672544,6230 -36881,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21,0,0.35627392,6833 -36916,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.13528575,19029 -36918,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NC1CCCCC1,0,0.4357128,4758 -36921,COc1ccccc1NC(=S)NCCSc1ccc(C)cc1,0,0.4729134,3995 -36942,Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1,0,0.77746314,508 -36943,CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15642472,17350 -36962,COc1cc(NC(=S)Nc2cccnc2)cc(OC)c1,0,0.21349685,13237 -36973,Cc1ccc(NC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.19956303,14152 -36981,CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2,0,0.44114354,4637 -36990,O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1,0,0.49571136,3577 -37014,CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.19853097,14233 -37029,Clc1ccc(CN2CCCCCCC2)cc1,0,0.3915802,5821 -37033,COC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.19270441,14631 -37039,O=C(CSc1ccc(Cl)cc1)Nc1ccccc1Oc1ccccc1,0,0.5051398,3424 -37059,Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C,0,0.58690554,2238 -37074,CCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1,0,0.32945946,7674 -37087,CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,0,0.60148346,2051 -37094,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)Cl)cc1,0,0.35485268,6884 -37106,O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.4989014,3527 -37112,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(OC)cc2)cc1,0,0.31339818,8278 -37116,COC(=O)c1ccc(N=NNc2ccccc2)cc1,0,0.34176496,7275 -37189,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccccc1,1,0.26447836,10291 -37217,CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1,0,0.66399723,1385 -37225,CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1,0,0.24865355,11127 -37228,C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.117084056,20326 -37253,Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.71655726,934 -37285,NC(=S)N/N=C/c1ccccc1,0,0.36993018,6417 -37298,COc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.17999414,15528 -37321,COc1ccccc1OCCCCOc1ccccc1C(C)=O,0,0.29984003,8776 -37341,COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1,0,0.38272017,6058 -37342,Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.36212817,6646 -37353,Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Nc2cccc([N+](=O)[O-])c2)n1,0,0.6201387,1846 -37366,Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.40634912,5446 -37400,O=C(NC(=S)NCC1CCCO1)c1ccccc1,0,0.18813929,14946 -37405,Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-],0,0.33319387,7556 -37440,COc1cc(C)ccc1OCCOCCOc1cc(C)c(C)cc1Br,0,0.566743,2519 -37454,CC(/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O)=C\c1ccccc1,1,0.77414453,539 -37455,COc1ccc(C(NC(=O)c2cccc(F)c2)c2ccccc2)cc1,0,0.52969813,3060 -37462,CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.535203,2969 -37464,Cc1c(C(=O)NCCSc2ccc(Cl)cc2)cccc1[N+](=O)[O-],0,0.3969738,5670 -37469,COc1cc(C)ccc1OCCCOc1c(Cl)cccc1Cl,0,0.7099534,988 -37487,COc1ccccc1OCCCOc1c(C)cc(C)cc1Br,0,0.51529884,3270 -37513,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1,0,0.6720558,1302 -37521,CC(C)(C)CC(=O)O/N=C(\N)c1ccccn1,0,0.08609873,22212 -37532,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,0,0.39519715,5725 -37540,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1,0,0.67001283,1330 -37560,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cccc(F)c1,0,0.3600086,6703 -37597,CCCc1cc(=O)oc2cc(OCc3ccc(OC)cc3)c(Cl)cc12,0,0.71335244,962 -37630,Cc1cc(C)c2nc3nc(C)cc(C)c3c(N)c2c1,0,0.8067288,369 -37671,Cc1nn(C(C)C(=O)N2CCOCC2)c(C)c1[N+](=O)[O-],0,0.060732357,23080 -37685,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1,0,0.2454606,11287 -37691,Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O,0,0.66615516,1365 -37702,COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.30076677,8741 -37713,C=CCOc1ccccc1CNc1cccc(F)c1,0,0.3081546,8462 -37716,CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.18282631,15330 -37717,Cn1ncc(Cl)c(Oc2ccc(Cl)cc2)c1=O,0,0.5647886,2545 -37718,Cc1cccc(N(CC(=O)O)CC(=O)O)c1,0,0.13387987,19130 -37721,O=[N+]([O-])c1ccc(OCCN2CCCCCC2)cc1,0,0.2613579,10425 -37733,FC(F)(F)c1ccc(Oc2ccc3ccccc3c2Br)nc1,0,0.7215391,897 -37736,COc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1,0,0.30897835,8427 -37737,Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1,1,0.5700206,2478 -37744,Cc1ccc(-n2c(C)cc(=O)cc2C)c(C)c1,0,0.43764555,4724 -37746,Cc1cc(C)n(C(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.21865688,12863 -37765,Cc1ccc(C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.17297918,16069 -37778,Cc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.10426807,21183 -37783,CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.20732142,13611 -37790,CC(C)CNC(=O)c1cccc(NC(=O)CSc2ccccc2)c1,0,0.09328713,21841 -37797,Cc1cc(C)nc(N(C#N)C(C)C(=O)N(C)C)n1,0,0.21119416,13383 -37798,COc1cccc(NC(=S)NCc2ccco2)c1,0,0.24277802,11442 -37806,COc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1,0,0.18734872,15001 -37829,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,0,0.30188143,8696 -37856,O=C(/C(C=Nc1cccc(C(F)(F)F)c1)=C(/O)c1ccco1)C(F)(F)F,0,0.35754555,6794 -37866,O=[N+]([O-])/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12,1,0.92291176,39 -37867,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.27746662,9683 -37875,CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1,0,0.48431718,3793 -37876,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.109777704,20811 -37886,Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C,0,0.67494136,1272 -37892,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.15383111,17553 -37903,CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1,0,0.11623388,20376 -37904,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.2467852,11229 -37920,CCC(C)NC(=O)C(=O)NC1CCCC1,0,0.0774385,22601 -37941,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCO1,0,0.16416335,16752 -37977,COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.18081927,15472 -37986,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)c1,0,0.73955315,754 -37988,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1,0,0.5531837,2725 -37989,CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)s1,0,0.76262534,612 -37996,COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1OC,0,0.5291032,3070 -38006,CCOc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.6868343,1171 -38025,Cc1cccc(NC(=S)NNC(=O)Cc2ccccc2)c1,0,0.33391428,7534 -38059,CC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1,1,0.40273827,5529 -38070,CCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.29337707,9036 -38082,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.109777704,20812 -38090,Cc1ccc(Sc2nc([N+](=O)[O-])nn2C)cc1,0,0.41001827,5363 -38091,COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.54978627,2770 -38099,CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C,0,0.7283662,840 -38127,Oc1ccc(/C=N/Nc2ncc(Br)cn2)cc1,0,0.5034387,3459 -38133,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1cccnc1,0,0.1224594,19938 -38149,CCOC(=O)COc1c(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC,0,0.6487934,1529 -38157,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.5691965,2492 -38171,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.3255369,7826 -38172,Fc1ccccc1NC(=S)Nc1ccc(Br)cc1,0,0.4110012,5341 -38178,COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c(OC)c1,0,0.50892824,3366 -38180,O=C(NCCc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl,0,0.47347102,3985 -38187,Cc1ccccc1NC(=S)Nc1ccc(Br)cc1,0,0.41285536,5303 -38192,CC(C)CNC(=O)/C=C/c1cccs1,0,0.15649232,17344 -38201,CC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.82076955,303 -38221,Cc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(C)cc2)cc1,0,0.78519803,473 -38242,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl,0,0.3192024,8042 -38243,CC(C)C(NC(=O)Cc1ccccc1[N+](=O)[O-])C(C)C,0,0.11284519,20591 -38251,Fc1ccc(NC(=S)N2CCCCC2)cc1,0,0.22152543,12668 -38267,O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl,0,0.18142779,15430 -38280,COC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.25108027,11010 -38297,O=C(NNC(=O)c1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,0.11855394,20226 -38300,COc1ccc(CC(=O)Nc2cccc(C(=O)NN3C(=O)c4ccccc4C3=O)c2C)cc1,0,0.47888514,3888 -38303,Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1,0,0.83408356,253 -38308,COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc([N+](=O)[O-])c1,0,0.3969059,5673 -38321,O=C(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.0982693,21561 -38334,CS(=O)(=O)CCC(C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O,0,0.35074493,6997 -38336,O=C(Nc1ccccc1Cl)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.47081125,4038 -38342,CC(C)(CNC(=O)/C=C/c1ccc(F)cc1)CNC(=O)/C=C/c1ccc(F)cc1,0,0.37013435,6409 -38406,O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.21825434,12896 -38407,CCCCOC(=O)c1ccc(S(N)(=O)=O)o1,0,0.13218364,19246 -38411,CCC(O)(CC)C(=O)NN(C(=O)CCl)c1ccccc1,0,0.80837053,361 -38419,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.4207513,5115 -38428,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.15417716,17518 -38442,Cc1nonc1C(=O)N/N=C/c1cccc(O)c1,0,0.41470015,5260 -38476,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(O)cc1,0,0.15002297,17870 -38483,CCCCc1c(C)nc2ccccc2c1SCCC#N,0,0.40373608,5494 -38484,Cc1ccc2[nH]c(=O)c(CC=C(Cl)Cl)c(C)c2c1,0,0.61646956,1875 -38497,C/C(=N\NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C,0,0.12555094,19724 -38498,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1,0,0.23144537,12108 -38499,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1,0,0.24244167,11470 -38533,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,1,0.8825235,113 -38554,CCOC(=O)C(NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.22593069,12410 -38560,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl,0,0.6772512,1245 -38561,Cn1c(N/N=C\c2cccc(O)c2)cc(=O)n(C)c1=O,0,0.4334912,4810 -38613,Cc1ccc(C)c(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)c1,0,0.5939995,2152 -38616,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1,0,0.43822125,4709 -38635,Cc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2N=O,0,0.27603835,9755 -38646,O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1,0,0.4203319,5125 -38656,CCOC(=O)c1cc(CC)sc1/N=C/C1=C(O)CCCC1=O,0,0.470715,4041 -38659,COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.12111644,20047 -38667,Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(O)cc2)c1O,0,0.58684146,2240 -38672,O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccc(Br)cc1,0,0.7632881,608 -38695,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.08143449,22429 -38739,O=C(O)/C=C\C(=O)N1CCc2ccccc21,0,0.25790772,10609 -38762,COc1ccccc1/C=C/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S,0,0.6630592,1391 -38765,O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1cccnc1,0,0.14028604,18619 -38781,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)COc2ccccc2)cc1,0,0.5296643,3061 -38799,Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1,0,0.108849466,20887 -38815,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.27559358,9781 -38829,Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)cc2)n1,0,0.66913986,1336 -38834,Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1,0,0.43557337,4766 -38839,CC/C(=N\Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.23989165,11616 -38850,Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1,0,0.8625621,164 -38870,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2ncccc12,0,0.39931196,5614 -38871,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1,0,0.3323498,7572 -38878,CCCCOc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,1,0.36056134,6686 -38901,CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.6602524,1414 -38924,O=C1CN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccccc2N1,0,0.8394588,238 -38956,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O)c1ccncc1,0,0.16031928,17037 -38976,N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1,0,0.77181304,549 -39001,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Cl,0,0.64732796,1552 -39012,Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1,0,0.65406156,1477 -39028,O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O,0,0.7719029,547 -39030,Cc1c(N=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C,0,0.42795378,4945 -39060,O=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.13580747,18998 -39089,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1,0,0.07648722,22640 -39090,Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1,0,0.45399848,4343 -39094,Cc1cccc(C)c1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.7103757,985 -39110,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O,1,0.7941912,433 -39160,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2,0,0.25935936,10539 -39167,COc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1,0,0.50541973,3422 -39185,CNC(=S)NNC(=O)Cc1ccc(O)cc1,0,0.23849602,11716 -39193,O=C(CCC(=O)Nc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.1689988,16377 -39202,CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccn2)ccc1O,0,0.40304843,5514 -39247,Cc1cccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1C,0,0.35704264,6811 -39249,COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC,0,0.8920077,79 -39276,O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1,0,0.30786288,8472 -39282,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O,0,0.6358626,1665 -39297,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1,0,0.37345707,6320 -39318,O=[N+]([O-])c1ccc(Nc2ccccc2)nc1,0,0.3589489,6743 -39349,COc1ccc(CCNC(=O)C(C(=O)c2ccc(F)cc2)n2ccccc2=O)cc1OC,0,0.22814403,12292 -39360,CC(=O)NC1C(Oc2ccc(C)cc2)OC2COC(c3ccco3)OC2C1O,0,0.2413114,11533 -39373,CCOC(=O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12,0,0.23493795,11915 -39374,Cc1ccccc1OCC(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.14239192,18456 -39400,O=C(CN1CCN(c2ccccc2F)CC1)N1N=CCC1c1ccccc1,0,0.20386925,13862 -39410,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.36478177,6572 -39449,Cc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.43153104,4862 -39463,O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1,0,0.154554,17489 -39473,O=C(Nc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.1260064,19688 -39480,O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccco1,0,0.3858347,5983 -39483,O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(N2CCOCC2)c2nonc12,0,0.54841256,2784 -39513,CCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.5443615,2830 -39536,O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1,0,0.46434394,4158 -39554,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1,0,0.26335204,10339 -39571,Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1,0,0.28747058,9285 -39574,CCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.1535149,17575 -39576,O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,0,0.4778684,3912 -39590,Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc1n2CC(=O)O,0,0.22284412,12581 -39591,Cc1cc(C)c2cc3c(N)c(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)sc3nc2c1,0,0.26677442,10184 -39608,Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccccc2)n1,1,0.5847931,2270 -39615,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c(OC)c1,0,0.26513284,10262 -39640,COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc(OC)c1OC,0,0.12180852,19981 -39643,COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.23164585,12094 -39651,CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,0,0.31584877,8182 -39728,CCCc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.15981083,17079 -39731,O=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCCN2CCCCC12,0,0.2875185,9281 -39735,CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2,0,0.7108315,981 -39750,Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1,1,0.88202536,114 -39757,C/C(=N\NC(=O)Cc1cccn1C)c1cccs1,0,0.19151442,14720 -39765,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2c1,0,0.3447637,7174 -39779,CSC(=S)N(C)C1CCS(=O)(=O)C1,0,0.14801748,18035 -39786,COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C)cc2)cc1,0,0.5122193,3316 -39801,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)n1N,0,0.16677244,16550 -39815,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)cc1,0,0.6325418,1703 -39833,Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1,1,0.6334577,1692 -39858,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1Cl,0,0.5173499,3248 -39867,NS(=O)(=O)c1ccc(NC(=S)NCc2ccccc2Cl)cc1,0,0.3017674,8701 -39869,Cc1ccc2[nH]c(=O)c(COC(=O)c3cccs3)cc2c1,0,0.33904022,7356 -39884,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NC1CCCC1,0,0.15721236,17272 -39889,O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3ccc(Cl)cc3)c(O)c2)cc1,1,0.88780195,92 -39898,CCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.43670177,4740 -39938,CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1,0,0.35823303,6761 -39940,CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.7803668,496 -39970,CC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)oc1C,0,0.66858244,1342 -39972,CCN1CNC(=S)N(CCc2ccccc2)C1,0,0.2518744,10957 -39983,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O,0,0.52694994,3105 -39993,COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1OC,0,0.811306,346 -40006,O=C(Nc1nnc(-c2ccccc2F)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3579751,6773 -40008,COc1ccc(CCc2nc(C)ccc2O)cc1,0,0.3550717,6877 -40047,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccccc2C)cc1,0,0.21183427,13341 -40057,O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)nc1,0,0.39403448,5763 -40058,COC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.67083627,1311 -40060,O=c1onc(-c2ccc(Cl)cc2)n1Cc1ccc(F)cc1,0,0.47402018,3978 -40074,Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1,0,0.37150788,6370 -40088,COc1ccccc1C(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.63935286,1640 -40093,CCn1c(SCc2c(Cl)cccc2Cl)nc2nc3c(cc2c1=O)CCCC3,1,0.7637266,605 -40123,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1,0,0.33547676,7487 -40124,COC(=O)CN1C(c2ccc(OC)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1,0,0.6268416,1778 -40139,O=C(c1cccs1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.20242086,13941 -40159,O=C(CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O)N1CCOCC1,0,0.24552365,11280 -40189,CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C,0,0.3454998,7155 -40197,CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.30627882,8535 -40203,O=C(O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.1208007,20068 -40214,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1,0,0.2629061,10352 -40273,COc1ccc(C2=C(Nc3ccccc3)c3ccccc3C2=O)cc1,0,0.8609541,170 -40274,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccccc1,0,0.27551237,9785 -40299,O=C(NCCC1=CCCCC1)C(=O)NCc1ccccc1,0,0.19636992,14379 -40300,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3)C(=O)C12)c1ccccc1,0,0.5578962,2651 -40311,CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1,0,0.11010084,20789 -40352,CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1,0,0.5748314,2410 -40361,COc1ccc(-c2[nH]ncc2C=O)cc1,0,0.4789955,3885 -40389,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.64589334,1564 -40390,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.6413668,1619 -40399,CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C,0,0.4955242,3585 -40404,O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.88872755,88 -40414,O=C(CCC(=O)c1ccc(F)cc1)Nc1ccccc1Cl,0,0.22489285,12469 -40415,Cc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)c(C)c1,0,0.47160733,4018 -40425,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O,0,0.5231747,3164 -40447,Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C,0,0.7017692,1057 -40450,O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.14338438,18383 -40458,Cc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1,0,0.23523374,11900 -40462,O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.7842255,476 -40479,O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21,0,0.798202,419 -40512,COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.109537706,20841 -40528,COc1ccc(C=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.4468205,4498 -40535,COc1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(OC)c1,0,0.3134468,8277 -40554,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1,0,0.5595989,2626 -40579,CC(C(=O)Nc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.20413172,13845 -40589,CN(CCOC(=O)c1cccc(F)c1)Cc1ccccc1,0,0.29862282,8826 -40602,NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.25332323,10868 -40630,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.1589592,17141 -40642,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1,0,0.6039003,2023 -40661,CCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl,0,0.6414789,1616 -40662,Cc1ccc(S(=O)(=O)N(C)/N=C/C=C/c2ccccc2)cc1,0,0.52739334,3098 -40677,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1,0,0.26070693,10470 -40678,COc1ccc(OCCNC2CCCC2)cc1,0,0.16959202,16335 -40700,Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c2ccco2)cc1,0,0.5752199,2402 -40712,COc1cc(Br)cc(C=Nc2cccc(C(F)(F)F)c2)c1O,1,0.5992373,2082 -40716,C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1,0,0.5293612,3067 -40748,CCOc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1,0,0.42113045,5102 -40754,COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1,0,0.25821102,10593 -40778,COc1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.35822165,6762 -40781,Cc1ccc(C2OCC3(CO2)COC(c2ccc(C)cc2)OC3)cc1,0,0.5109391,3339 -40799,O=C(O)CC1=C(c2ccc(F)cc2)CCC1=O,0,0.20564644,13723 -40814,CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.4266354,4979 -40828,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cnn(C)c3C)n2)cc1OC,0,0.41709524,5204 -40838,O=C(CS(=O)CC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccco1)Nc1ccc(F)cc1,0,0.20434064,13831 -40847,O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1,0,0.5891043,2210 -40853,CCc1cccc(C)c1NC(=S)NCc1ccccc1,0,0.3313156,7605 -40856,COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1OC,0,0.3786047,6171 -40910,Cc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-],0,0.6894416,1152 -40957,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1,1,0.88640535,100 -40960,Cc1nc2ccccc2n1CC(=O)N/N=C/c1cccs1,0,0.32856822,7715 -40977,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.119397655,20163 -40983,Cc1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1,0,0.32545248,7828 -40990,NC(=O)N(CCC(=O)O)c1ccccc1,0,0.09979286,21473 -41003,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1,0,0.28080234,9534 -41008,COC(=O)C[N+](C)(C)CC#Cc1ccccc1,0,0.28272837,9462 -41010,O=C(COc1ccccc1)NNC(=O)c1cc2ccccc2o1,0,0.20639391,13673 -41021,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.12507258,19746 -41026,COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(Cc2ccccc2)c1C,1,0.72499377,868 -41033,CCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.4073857,5423 -41059,CCC(C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.18438056,15212 -41063,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.10253169,21300 -41076,Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2ccccc2Cl)cc1Cl,0,0.6887177,1163 -41101,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2,0,0.6596984,1421 -41105,O=C(Nc1ccccc1Cl)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.36498448,6565 -41135,CCCc1ccc(Oc2cc(Cl)nc(N)n2)cc1,0,0.44840622,4466 -41137,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1,0,0.096953474,21632 -41157,CCOC(=O)C1=C(C)C2C3C(=O)N(c4cc(C)ccc4C)C(=O)C3C1(C)C1C(=O)N(c3cc(C)ccc3C)C(=O)C21,0,0.44038138,4653 -41188,Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1,0,0.6513295,1505 -41207,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCC(=O)O,0,0.12506375,19747 -41213,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cccc(O)c1,0,0.5259059,3125 -41219,O=C(CSCc1ccccc1Br)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.50728786,3388 -41227,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1cccc(Cl)c1,0,0.5566906,2664 -41232,C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1ccco1,0,0.59433305,2148 -41258,Cc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1,0,0.15093583,17793 -41261,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1,0,0.41821614,5169 -41268,CCc1nc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12,0,0.6595779,1422 -41324,Fc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1,0,0.67616576,1262 -41335,C=CCNc1ccc(C(=O)O)cc1,0,0.15039952,17845 -41342,CC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.28866002,9235 -41363,CCCc1nn2c(=O)cc(O)nc2s1,0,0.22898193,12237 -41368,Nc1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.2945973,8979 -41379,CCCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.40000108,5600 -41386,Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.59705573,2114 -41439,O=C(c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.0897932,22025 -41489,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.7134405,959 -41495,CC(C)C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,0,0.3484276,7076 -41504,CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1,0,0.2228655,12580 -41512,Cc1ccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)c(C)c1,0,0.11514073,20446 -41524,O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1,0,0.8104252,353 -41538,Cc1nc(N/C(N)=N/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.36624733,6536 -41549,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.5572994,2658 -41559,Cc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.34618494,7140 -41564,CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1,0,0.5760287,2387 -41565,CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1,0,0.6000965,2072 -41581,CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.20550148,13737 -41584,COc1ccccc1/C=C/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccc(C)cc1,0,0.91143274,52 -41593,Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1,0,0.6016089,2049 -41597,Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1,0,0.41855028,5162 -41602,Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12,0,0.50430405,3444 -41617,Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2ccccc2)cc1Cl,1,0.5504341,2763 -41628,Cc1cccc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c12,0,0.24803036,11160 -41630,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccc(Cl)cc1,0,0.54065436,2889 -41633,O=C(CSCc1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.3371225,7425 -41641,CCOCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.49241173,3638 -41660,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1cccc(C)c1,1,0.37721485,6212 -41718,Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.7063193,1021 -41769,Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1,0,0.45134413,4397 -41773,CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O,0,0.42966908,4905 -41775,CCOC(=O)C1C(c2ccc(O)c(O)c2)NC(=S)NC1(O)C(F)(F)F,0,0.17394517,15992 -41777,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.3727436,6343 -41790,COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)c(OC)c3)sc1CC2,0,0.8908448,82 -41802,Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1,1,0.48433274,3791 -41835,Cc1cccc(NC(=O)c2sc(NC(=O)COc3ccccc3)c(C#N)c2C)c1C,0,0.7958674,427 -41839,COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1OC,0,0.86248094,165 -41845,CCCCCCc1cc2cc(C(=O)Nc3ccc(OC)cc3)c(=O)oc2cc1O,1,0.7780708,504 -41850,C=CCOc1cccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.25323033,10874 -41874,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,0,0.7618091,620 -41886,Cc1cccc2cc(C#N)c(SCC(=O)NCc3cccs3)nc12,0,0.73220915,809 -41911,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1,0,0.37508333,6277 -41918,O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)C(=O)OC2,0,0.5736964,2428 -41969,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnccn1,0,0.44170207,4622 -41999,Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1,0,0.07230597,22776 -42020,CCC(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.11266136,20600 -42023,CCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.18874727,14912 -42028,Cc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2ccccc12,0,0.52626055,3121 -42030,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3O)cc2)c1,0,0.70172566,1058 -42035,Fc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.7234904,875 -42049,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.16712756,16532 -42054,CC(C)C(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.29295194,9055 -42070,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)c1,0,0.15833677,17191 -42071,N#CCCS(=O)(=O)c1ccc(N)cc1,0,0.28752318,9279 -42114,CCOC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.76821834,567 -42115,COc1cccc(OCC(=O)NNC(=O)Cc2cccs2)c1,0,0.15964684,17098 -42149,O=C(COc1ccc(Br)cc1)N/N=C1/SCC(=O)N1Cc1ccccc1,0,0.21958157,12797 -42150,CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(F)cc1,0,0.19334312,14577 -42151,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC,0,0.5564696,2669 -42164,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S,0,0.18828674,14933 -42203,O=c1oc2ccccc2c(NCc2ccccc2)c1[N+](=O)[O-],0,0.47331995,3991 -42215,Cc1cc(C)nc(SCC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)n1,0,0.51181376,3324 -42221,Cc1cccc(OCCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c1,0,0.45565268,4312 -42235,COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1,0,0.24497132,11316 -42241,O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.7755917,523 -42262,O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.46792832,4095 -42276,CCCC1NC(=S)N(C2CCCCC2)C1=O,0,0.19924115,14171 -42307,O=C(CNC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.35202903,6962 -42334,CCOCCCNC(=S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.1367708,18924 -42346,CCOCCCNC(=O)C(=O)NCCCOCC,0,0.15853556,17176 -42353,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccncc2)c1,0,0.26933023,10079 -42356,COc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.33962566,7335 -42357,O=C(Nc1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.083781354,22331 -42368,COc1ccccc1/C=C/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.49468598,3598 -42398,CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.3076856,8477 -42401,Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1,0,0.22964956,12204 -42402,CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccccc2)C1,0,0.41998798,5134 -42414,CCCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.77023226,557 -42418,COc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1OC,0,0.44579116,4524 -42438,Cc1ccc(OCC(=O)N/N=C\c2ccncc2)c(C)c1,0,0.35162815,6977 -42441,CCOC(=O)CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1,0,0.5607133,2610 -42448,CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1,0,0.7378714,764 -42460,CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C,0,0.27993104,9570 -42461,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1,0,0.2291494,12230 -42463,CCCN(CCC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3160087,8175 -42467,Cc1c(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.3766173,6234 -42474,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccccc2Cl)cc1,0,0.8550797,183 -42484,Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1,0,0.35244694,6949 -42525,CCOC(=O)N/N=C(C)/C=C/c1ccco1,0,0.5001053,3510 -42539,CCOC(CCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)OCC,0,0.37393108,6305 -42557,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.14918855,17936 -42560,CCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC,0,0.37818235,6182 -42565,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.4659351,4132 -42581,CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1,0,0.6439279,1588 -42584,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.44959986,4437 -42585,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.11297185,20580 -42625,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccc(Br)cc1,0,0.60056156,2065 -42645,Cc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.22490954,12467 -42666,O=C1O/C(=C\c2ccccc2)c2ccccc21,0,0.6965106,1106 -42670,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl,0,0.7122554,972 -42686,CCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC,0,0.12680422,19631 -42695,Cc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1,0,0.7877952,468 -42722,COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=O)cc1,0,0.2955528,8944 -42737,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(C)cc2)cc1,0,0.83386534,254 -42761,Cc1cccc(C)c1OCC(=O)N/N=C/c1ccncc1,0,0.28479818,9382 -42794,Cc1cc(Cl)ccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.27352917,9872 -42807,O=C(Cn1cnc2ccccc21)N/N=C/c1ccco1,0,0.13510406,19048 -42813,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccccc2F)c1,0,0.3658323,6545 -42817,CC(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.14337155,18385 -42831,COc1cccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1,0,0.29254428,9075 -42834,O=C(NCCc1ccc(Cl)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.09286045,21859 -42840,N/C(=N\OC(=O)COc1ccccc1)c1ccccn1,0,0.14969307,17891 -42868,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1,0,0.15178193,17729 -42871,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.42027768,5127 -42882,Cc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O,0,0.2903231,9174 -42898,CC(C)c1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-],0,0.22270541,12594 -42905,CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OC)cc2)cc1,0,0.6744941,1278 -42911,Cn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.70615435,1024 -42913,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc21,0,0.21035942,13429 -42934,Cc1ccc(/C=N/NC(=O)c2cccs2)s1,0,0.33819893,7394 -42960,CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1,0,0.54298264,2855 -42961,COc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1,0,0.2539758,10833 -42995,O=CNNC(=O)c1cccc([N+](=O)[O-])c1,0,0.20461515,13809 -43008,COc1cccc(C2SCC(=O)N2c2ccc(Cl)cc2)c1OC,0,0.3882051,5909 -43014,Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2nc3ccccc3s2)n1,0,0.3184485,8077 -43027,O=C1/C(=C\c2ccc(Br)o2)Cc2ccccc21,0,0.77974546,498 -43056,CCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.26306757,10347 -43062,Cc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.63862365,1645 -43069,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1,0,0.65928227,1427 -43081,Cc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1,0,0.2849993,9373 -43088,COc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0,0.5904781,2195 -43134,CCCOc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OCC,0,0.5482862,2786 -43140,COc1ccccc1N/N=C/c1ccc2c(c1)OCO2,0,0.44512692,4535 -43182,COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Cl)cc1,0,0.64360666,1591 -43209,COc1cc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc(OC)c1OC,0,0.6972838,1101 -43213,CCOC(=O)c1cnn(CCOC(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(OC)cc1,0,0.27317837,9893 -43225,CCOC(=O)C1=C(O)/C(=C\c2cccs2)N=C1C,0,0.56786793,2501 -43246,COc1ccccc1CN=c1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)n1O,0,0.54334724,2850 -43256,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.74250275,734 -43278,Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1,0,0.6075174,1979 -43281,O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2ccccc21,0,0.70681596,1017 -43287,COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC,1,0.71381235,955 -43312,CCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.39561075,5709 -43319,COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1,0,0.2906423,9155 -43344,CCCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1,0,0.28458533,9395 -43353,COc1cccc(-n2c(CN3CCN(c4ccc(C)cc4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.48050988,3856 -43369,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.344085,7194 -43384,COc1cccc(OCC(=O)NNC(=O)c2cnccn2)c1,0,0.09117023,21948 -43393,COc1ccc(CC2(C)OC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1,0,0.43833622,4705 -43414,CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CCCC1=O,0,0.39784616,5652 -43434,CC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O,0,0.1346691,19077 -43442,Cc1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)c(C)c1,0,0.49840236,3531 -43475,COc1ccc(CNC(=O)CCSCc2cccc(Cl)c2)c(OC)c1,0,0.27353483,9871 -43486,O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1,1,0.4468773,4496 -43489,CCOC(=O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1Cl,0,0.6057537,2007 -43508,CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(C)cc1,0,0.6057209,2008 -43549,COC(=O)c1ccc(NC(C(=O)OC)C(C)C)c([N+](=O)[O-])c1,0,0.17418814,15970 -43554,COc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1O,1,0.76833785,565 -43559,Cc1c(C(=O)O)cccc1N1C(=O)Nc2ccccc2N1O,0,0.1352689,19032 -43563,Clc1ccccc1CO/N=C1\CCCc2nonc21,0,0.36651495,6527 -43565,COc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)cc1,0,0.1377583,18851 -43568,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.15543346,17424 -43580,COc1ccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1OC,0,0.4617395,4199 -43612,COc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,0,0.12958811,19420 -43647,CC(=O)O/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.3557945,6847 -43675,Cc1cc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)ccc1Cl,0,0.26474598,10281 -43701,CCCCOc1ccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.5954221,2134 -43715,C=CCOc1ccc(C=Nc2ccc(Cl)cc2)c(O)c1,0,0.68586737,1180 -43730,CCc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)cc1,0,0.4417726,4619 -43762,Cc1cccc2c1CC(C)(C)NC2=C(C#N)C#N,0,0.4423467,4606 -43763,Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.4092812,5371 -43767,Cc1ccccc1NC(=O)c1c(Cl)nc(C)c(Cl)c1C,0,0.6156025,1881 -43799,CC(C)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.15357059,17569 -43817,Cc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)nc1,0,0.75157565,684 -43822,CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.4945252,3602 -43823,Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1,0,0.9136266,50 -43831,CCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C,0,0.111199275,20701 -43854,Cc1ccc(N(CC(=O)N/N=C/c2cccc(Br)c2)S(C)(=O)=O)cc1,0,0.42548177,5002 -43858,COCCN(C(=S)Nc1ccccc1OC)C1CCN(C(C)=O)CC1,0,0.07990444,22501 -43883,COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1,0,0.47254375,4000 -43884,O=C(CNC(=O)c1ccncc1)N/N=C/c1cc(Br)ccc1O,0,0.21266896,13294 -43896,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.22438653,12497 -43900,O=C(O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.20041001,14093 -43919,Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.36575136,6547 -43922,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.31785423,8097 -43928,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2ccccc2C)c1O,1,0.57983094,2331 -43934,CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,1,0.79861766,417 -43945,O=S(=O)(/N=C(/Nc1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.31807834,8086 -43952,Cc1ccc(Cl)cc1NC(=S)NCc1cccn1C,0,0.19400935,14530 -43955,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.24294063,11434 -43957,COCCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccncc1,0,0.2512418,10996 -43958,COCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1cccnc1,0,0.23185748,12080 -43966,O=C(O)c1ccc(O)c(N2C(=O)Nc3ccccc3N2O)c1,0,0.2227508,12588 -43967,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.12556332,19722 -43978,CCOC(=O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(C)cc1,0,0.26352558,10330 -44010,COCCN(C(=S)Nc1ccc(OC)cc1)C1CCN(C(C)=O)CC1,0,0.08737377,22148 -44026,O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1,1,0.79079187,449 -44029,O=C(CN1CCSC1=NCc1ccccc1)c1ccc(Cl)cc1,0,0.37259683,6348 -44030,Fc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1,0,0.64078045,1626 -44043,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NCCO,0,0.25410512,10823 -44064,CCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCC)C2=O)SC1=S,0,0.1311293,19312 -44078,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1,0,0.36566144,6548 -44092,CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2,1,0.45169944,4388 -44099,CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.38902166,5881 -44103,CC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.3650867,6562 -44123,COCCn1c(-c2ccc(Cl)cc2Cl)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.5338329,2991 -44136,COc1ccc(Cn2c(-c3ccc(C)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.5615265,2600 -44138,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1Cl,0,0.32868034,7706 -44150,CCOC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12,0,0.6060785,2000 -44151,COC(=O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1,0,0.65845144,1431 -44155,COc1ccc(Cn2c(-c3ccccc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.6017375,2048 -44157,CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,0,0.38534367,5995 -44162,CC(C)C(NC(=S)Nc1ccccc1)C(=O)O,0,0.2391953,11659 -44176,COc1ccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.57410496,2425 -44178,CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.29488075,8971 -44181,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3Cl)C(=O)C12)c1ccccc1,0,0.5644699,2555 -44184,CCC(=O)Nc1c(C)n[nH]c1C,0,0.15389566,17542 -44212,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.37536508,6268 -44243,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C,0,0.15391187,17540 -44244,c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1,0,0.22631797,12393 -44276,c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1,0,0.53878176,2916 -44343,COc1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1OC,1,0.93321437,32 -44345,COc1cc2c(cc1OC)C(C1C(=O)CC(C)(C)CC1=O)N(C(=O)CCl)CC2,0,0.30410367,8604 -44362,COc1ccc(C(NC=O)c2cc(OC)c(OC)cc2Br)cc1OC,0,0.5645211,2553 -44384,Cc1ccc(C(=O)NNC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1,0,0.6903772,1144 -44416,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.4894015,3690 -44420,COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)cc(Br)c1O,0,0.36811283,6479 -44464,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl,0,0.319043,8054 -44467,CC(C)c1nc(Cl)c(C#N)c2c1CSC(C)(C)C2,0,0.58983123,2200 -44515,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(COc3ccccn3)c2)cc1,0,0.4144407,5267 -44534,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.10216387,21325 -44542,COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC,0,0.24717717,11212 -44568,COc1cccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c1O,0,0.3904226,5843 -44569,C=CCn1c(C(CC(C)C)CC(C)O)n[nH]c1=S,0,0.12941237,19431 -44602,COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.54422355,2831 -44605,Cc1ccccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.77456653,536 -44616,CCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],1,0.5045004,3438 -44636,COc1ccc(Br)cc1/C=N/NC(=O)C(c1ccncc1)N1CCOCC1,0,0.26440912,10295 -44648,Cc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1,0,0.38176244,6085 -44661,Cc1cccc2nc(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)cn12,0,0.55948716,2630 -44678,Cc1c(CC=C(Cl)Cl)c(=O)[nH]c2c(C)cccc12,0,0.5592953,2633 -44719,CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1,0,0.3829318,6054 -44742,Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1,0,0.8037742,391 -44755,CCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)C(N)=O,0,0.15319537,17601 -44760,N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1,0,0.41377518,5283 -44764,Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1,0,0.6135366,1901 -44765,Cc1ccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc2c1,0,0.67862004,1227 -44785,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1,0,0.8300917,269 -44786,CON(C)c1nc(OCC#N)nc(N(C)C)n1,0,0.2474831,11196 -44793,Cc1cc(=O)[nH]c(N/N=C/c2cccs2)n1,0,0.3265797,7779 -44810,CCOC(=O)C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.112481914,20614 -44811,C=CCn1c(O)c(N=NC(=S)Nc2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.32279438,7911 -44818,Cc1ccccc1NC(=S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.34960818,7042 -44847,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.45925793,4247 -44849,Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)o1,0,0.53133124,3033 -44887,S=c1[nH]nc(-c2ccccc2)n1/N=C/C=C/c1ccco1,0,0.66394603,1386 -44889,O=[N+]([O-])c1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.42441598,5038 -44897,CCc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.16637416,16586 -44904,CC1(C)CC(=O)C(N=Nc2ccc(Cl)cc2)=C(O)C1,0,0.31320053,8292 -44910,Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1,0,0.821335,301 -44913,COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.69415236,1117 -44944,CCCCOC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1,1,0.27045104,10027 -44947,Cc1ccccc1NN=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.29841027,8834 -44989,O=C(NNC(=O)C1CC1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.10975526,20815 -44996,Cc1cc(NC(=O)/C=C/c2cccc(F)c2)n(-c2nc3ccccc3[nH]2)n1,1,0.8039363,390 -45001,Cc1ccc(C2C(C(N)=S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.33433354,7524 -45017,Cc1ccsc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.40845838,5393 -45034,Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1,1,0.7762081,514 -45040,Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1,0,0.25125146,10995 -45057,Cc1nc2ccccc2nc1OCc1ccccc1,0,0.56705225,2514 -45062,COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1,0,0.29000464,9189 -45064,Clc1ccccc1Nc1nnc(-c2ccncc2)s1,0,0.42632592,4985 -45077,CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cccs1,0,0.2150542,13122 -45078,CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1,0,0.32693425,7764 -45082,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccn1,0,0.24262731,11458 -45100,Cc1ccc(-n2ncc3c(SCc4cccc(C)c4)ncnc32)cc1,0,0.6403221,1630 -45120,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.18662345,15049 -45122,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.14839225,17997 -45135,O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21,0,0.7121878,974 -45137,COC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.3434659,7218 -45204,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.62739044,1772 -45216,COc1ccc(-c2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C(F)(F)F)cc1,1,0.826521,282 -45218,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)CC)c12,0,0.1939307,14535 -45223,COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC,0,0.756752,652 -45231,CCCCC(=O)N/N=C/c1c(O)n(CC)c(=S)n(CC)c1=O,0,0.31881955,8062 -45245,O=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccccc2)n2c1CCC2,0,0.45161408,4392 -45249,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)c1,0,0.612433,1915 -45252,COc1ccc(C2C3C(C)=NN=C3CC(C)(O)C2C(C)=O)cc1,0,0.27598667,9761 -45270,COc1ccccc1/C=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.55662966,2667 -45297,O=C1/C(=C/c2ccccc2)Oc2cc(OC(=O)N3CCOCC3)ccc21,0,0.41600394,5232 -45330,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1,0,0.32098687,7978 -45343,Cc1cc(/C=N/NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(O)cc1,0,0.8162616,324 -45344,C=CCN1C(=O)S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.81317896,336 -45347,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1,0,0.55699253,2662 -45350,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)c(C)c3)n2)CC1,0,0.680886,1209 -45361,Cc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.18874602,14913 -45363,O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1ccc(O)cc1,0,0.5727818,2439 -45368,Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1,0,0.2908271,9141 -45385,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.24184136,11499 -45388,Cc1ccc(N2C(=O)C(NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.24700768,11220 -45389,Cc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.18243913,15364 -45412,CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,0,0.5285522,3077 -45421,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=O,0,0.20282458,13914 -45424,Nc1nc(NCCO)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.288248,9253 -45435,Cc1ccnc(NC(=O)/C=C/c2ccccc2Cl)c1,0,0.59851474,2095 -45440,COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)Cc2cccs2)c1,0,0.2217378,12651 -45453,CCOn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21,0,0.4129455,5300 -45461,COc1ccc(/C=C(\C#N)C(=O)Nc2cccnc2)cc1,0,0.5501063,2767 -45467,COc1cc(/C=C(\C#N)C(=O)Nc2cccnc2)ccc1OC(C)C,0,0.64445543,1578 -45476,COc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1,0,0.71820617,921 -45489,Cc1nn(C)cc1/C=N/NC(=O)Cn1nccc1C,0,0.14130518,18544 -45491,Cc1ccnn1CC(=O)N/N=C/c1cccs1,0,0.17640273,15810 -45516,CCOC(=O)c1cc(C)sc1/N=C/C1=C(O)CCCC1=O,0,0.5025852,3470 -45518,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1cccc(O)c1,0,0.33932188,7346 -45522,COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1,0,0.69322234,1127 -45534,Cc1cc(C)cc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)c1,0,0.32099506,7977 -45541,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c(Cl)cccc1Cl,0,0.6524629,1490 -45560,COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)c(OC)c1,0,0.5539597,2713 -45565,Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1,0,0.4185014,5164 -45584,CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C)cc1,0,0.3794216,6144 -45594,COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1,0,0.8738094,137 -45596,Clc1cccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)c1,0,0.5251345,3136 -45598,COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC)c(OC)c1,1,0.92108303,42 -45609,COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1OC,0,0.3534821,6920 -45640,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)c1,0,0.5908132,2192 -45656,COc1cc(-c2n[nH]c(=S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC,0,0.54066867,2888 -45659,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.23272721,12031 -45670,CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(Br)cc1)c1ccccc1,0,0.44786814,4477 -45674,CCCCC(O)(CCCC)C(=O)NN(C(=O)OCC)c1ccccc1,0,0.25578845,10727 -45681,O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1/C=C1/C(c2ccccc2)=Nc2ccccc21,1,0.8364774,249 -45685,COc1ccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC,0,0.5777814,2364 -45707,Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1,1,0.6526713,1486 -45729,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.54226685,2869 -45734,CCCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1,0,0.18796256,14953 -45737,CC(=O)Nc1sc(N/N=C\c2ccccc2Cl)nc1-c1cccs1,0,0.78123504,491 -45738,COc1cccc(/C=N/NC(=O)CCn2nnc3ccccc32)c1,0,0.32945135,7676 -45750,Cc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1,0,0.4667182,4123 -45769,O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)OCc1ccccc1,0,0.4596579,4235 -45785,N#CC1=C(N)Oc2cc(O)c(C=Nc3ccccc3)cc2C1c1ccccc1,1,0.87564,127 -45789,Cn1c(CN2CCN(C(=O)COc3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.21821316,12898 -45802,O=c1[nH]c2nc(SCc3ccccc3Cl)ncc2c(=O)n1-c1ccccc1,0,0.2990179,8807 -45806,NNC(=O)[C@@H]1C[C@@H]1c1ccccc1,0,0.19728866,14321 -45810,COc1ccc(CC(=O)NNC(=O)c2cnccn2)cc1,0,0.10330305,21246 -45825,Cc1cc(O)ccc1N/C=C1\CCCC1=O,0,0.4190907,5151 -45828,O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2,0,0.50445485,3439 -45831,CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1,1,0.710146,987 -45832,CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C(C)CC)cc3)C2=O)cc1,1,0.7229677,880 -45835,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1,0,0.43718892,4730 -45844,Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc(=O)n(C)c1=O,0,0.2179925,12911 -45862,Cc1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)s1,0,0.2864633,9318 -45875,CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccccc1)C(=O)C2,0,0.32397193,7874 -45883,O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.64825034,1541 -45895,COc1ccccc1C(O)(C(=O)NN(C)c1ccccc1)c1ccccc1OC,0,0.6921582,1134 -45899,CCOC(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.37946162,6143 -45901,O=C(c1ccccc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1cccc(F)c1,0,0.5227724,3170 -45909,COc1ccc(C(CCNCc2ccc(F)cc2)c2ccc(F)cc2)cc1,1,0.8137342,333 -45970,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.52468455,3144 -46006,Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.38543537,5993 -46008,Cc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,1,0.6773092,1242 -46018,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.25139013,10984 -46039,COC(CNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1)OC,0,0.12222979,19953 -46047,CN(C)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.6309655,1723 -46049,Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc(C)cs4)nn23)cc1,0,0.24734573,11202 -46060,COc1ccc(C(C#N)N(C(=O)CCCl)c2ccccc2C)cc1,1,0.34353268,7214 -46061,COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1,0,0.5665041,2522 -46071,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1,0,0.2652709,10253 -46072,O=c1[nH]c2ccccc2s1,0,0.17251036,16112 -46082,COc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O,0,0.3785405,6172 -46106,CCN(CC)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.3604294,6691 -46124,CCc1ccc(C2NC(c3ccc(CC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1,0,0.51706886,3253 -46125,CCc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.23441085,11944 -46135,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C,0,0.11393513,20516 -46155,CCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.30678564,8511 -46162,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F,0,0.356966,6812 -46171,CCCCCN(C(=O)NC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.20450704,13821 -46178,CCC/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.7591998,636 -46186,Cc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1,0,0.9086529,57 -46190,COCCn1c(=NC(=O)c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.4939342,3611 -46191,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.24921924,11103 -46209,O=C(O)/C=C/c1nc(-c2ccccc2)n2ccccc12,0,0.30217984,8687 -46214,O=C(O)/C=C\C(=O)Nc1ccccc1F,0,0.26485103,10274 -46215,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.4678744,4098 -46225,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C,0,0.096519805,21654 -46247,O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,0,0.16779992,16482 -46261,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.3523993,6953 -46272,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14955202,17904 -46276,COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)c(OC)c1,0,0.62068653,1836 -46277,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cccs3)C2)c1,0,0.34193265,7270 -46285,Cc1cccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2-c2ccccc2)CCCC4)c1,0,0.4711201,4031 -46287,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccccc3)C2)cc1,0,0.29267842,9067 -46290,COc1ccccc1N(CC(O)COc1ccccc1)S(=O)(=O)c1ccccc1,0,0.5016766,3486 -46292,Cc1ccc(N=C2NC(=O)c3cc([N+](=O)[O-])ccc32)cc1,0,0.5751085,2405 -46306,COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nnnn32)c1,0,0.2372346,11788 -46384,O=C(CN1CCSC1=NCc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.5597761,2623 -46390,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC,0,0.7837099,478 -46392,Cc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1,0,0.33727658,7420 -46399,COc1cccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)c1,0,0.17962462,15562 -46416,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1,0,0.4842145,3794 -46426,Cc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1,0,0.5135526,3294 -46429,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccc(OC)c(OC)c1,0,0.42555895,5000 -46430,CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.28366545,9430 -46436,COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1,0,0.7322696,808 -46461,Cc1cc(C)cc(NC(=O)c2cc(Cl)sc2Cl)c1,0,0.7286705,838 -46487,Cc1ccc(CSc2nnc(C)c(=O)n2N)cc1,0,0.13946655,18695 -46495,N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2,0,0.46881354,4073 -46506,CCC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,0,0.30993855,8402 -46530,COc1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1,0,0.47484887,3965 -46533,Cc1ccc(N=C2NC(=O)S/C2=C\c2ccco2)cc1,0,0.62469536,1792 -46565,Fc1ccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1,0,0.1517313,17734 -46572,COCCn1c(=NC(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21,0,0.32934916,7679 -46582,CCCCC(=O)NC1=C(C(=O)OC)SCC1,0,0.18102874,15459 -46587,Cc1cc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1,0,0.54094213,2883 -46598,COc1cc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC,0,0.75046617,692 -46600,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1,0,0.7768868,512 -46603,COc1ccc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC,0,0.6890182,1160 -46607,Cc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12,0,0.74212617,739 -46611,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.21425089,13187 -46624,CCCCNC(=S)NCc1ccc2c(c1)cc(C)n2C,0,0.3073336,8488 -46631,COC(=O)C1=C(NC(=O)CCCCl)CCS1,0,0.41976172,5140 -46642,COc1cc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC,0,0.6065461,1989 -46657,CCN(CC)C(=O)NC1CC(=O)N(c2ccc(OC)cc2)C1,0,0.09311408,21850 -46668,COc1ccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1,0,0.16043574,17030 -46671,CC1SC(C)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.084606305,22292 -46700,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.39147985,5825 -46705,CN(C)C(CNC(=S)Nc1ccccc1)c1cccnc1,0,0.1550625,17450 -46733,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,0,0.14441894,18300 -46753,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.25348538,10860 -46759,COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1,0,0.5325423,3007 -46763,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1,0,0.4262005,4986 -46766,CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2c(F)cccc2s1,0,0.6377956,1650 -46774,COc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,1,0.61380863,1899 -46791,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccs2)c1,0,0.15446995,17500 -46805,Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1C,0,0.7152218,943 -46812,CCN=C1S/C(=C\c2ccc(OCC)c(OC)c2)C(=O)N1CC,0,0.6556008,1464 -46836,COC(=O)Cn1c(=NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21,0,0.6427376,1605 -46885,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccccc1,0,0.2672156,10161 -46887,Cc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.13223545,19244 -46889,Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.17330599,16041 -46897,COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1OC,0,0.16231404,16894 -46908,Cc1ccc(CN2CCc3c(OCc4ccc(F)cc4)cccc3C2=O)cc1,0,0.8110849,349 -46921,Cc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.26933813,10078 -46925,Cc1cccn2cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12,0,0.27770516,9673 -46963,O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCc2ccccc21,0,0.3787602,6166 -46975,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(Br)cc2)s1,0,0.3497474,7040 -46994,Cc1ccccc1-c1nsc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.47990653,3868 -46998,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC,0,0.7887831,464 -47000,O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.13216124,19247 -47006,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCc2ccccc21,0,0.5489014,2776 -47014,Cc1ccccc1NC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.39862686,5637 -47016,Cc1nnc(SCC(=O)NCc2ccccc2Cl)n(N)c1=O,0,0.09883762,21530 -47032,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1C,0,0.54298,2856 -47047,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.1859619,15094 -47051,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.22716081,12343 -47060,COc1ccccc1OCC(=O)OCn1c(SC)nnc(C)c1=O,0,0.08074754,22465 -47102,CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1,0,0.06501263,22981 -47107,Cc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1,0,0.8110849,350 -47114,N#Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,0,0.10780911,20953 -47136,CC(NS(=O)(=O)c1ccc(F)cc1)C(c1cccs1)N1CCOCC1,0,0.09878223,21535 -47150,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.17038685,16284 -47157,CN(C)CCN(C(=O)c1cccc(Cl)c1)c1nc2c(Cl)cccc2s1,0,0.578975,2344 -47159,Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1,0,0.77495563,534 -47174,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13911316,18730 -47190,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.25010026,11058 -47211,CCN(CC)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.14840017,17996 -47214,NNC(=O)c1ccc(COc2ccccc2)cc1,0,0.30309713,8652 -47219,COc1cc2c(cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1)oc1ccccc12,1,0.76515716,590 -47233,CC(=O)NC(CC(=O)NC1CCCCC1)c1ccccc1,0,0.06599948,22961 -47251,Cc1ccccc1OCCSc1nnc(-c2cccnc2)n1N,0,0.1664031,16583 -47255,O=C(COC(=O)/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.23578453,11867 -47275,C/C(=N\OCC(=O)Nc1ccccc1C(C)(C)C)c1ccc2c(c1)OCCO2,0,0.345537,7153 -47276,O=C(Cc1ccc(Br)cc1)NCCc1ccc(Cl)cc1Cl,0,0.46551576,4140 -47303,Cc1c(Cl)cccc1NC(=O)CC1SC(=NCC2CCCO2)NC1=O,0,0.14452858,18293 -47313,CCCCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.26283458,10362 -47328,Cc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.29902172,8806 -47356,N#CCCn1nc(-c2ccc(Cl)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.6606857,1410 -47359,CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1,0,0.14720085,18100 -47391,Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1,0,0.3046485,8589 -47431,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1,0,0.1233757,19879 -47441,COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-],0,0.46880746,4075 -47446,CCOc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2Cl)cc1,0,0.29728174,8879 -47475,CCc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,0,0.3620796,6647 -47477,NNC(=O)c1ccc(Cl)cc1,0,0.24039091,11585 -47480,Cc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.48492858,3776 -47490,O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.086491816,22189 -47535,CCCCn1c(N)c(N(CCOC)C(=O)CCc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.13073489,19341 -47560,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1,0,0.5542657,2709 -47588,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccccc2)c1)c1ccccc1,0,0.4363051,4748 -47594,Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1,0,0.7825532,484 -47610,Nc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1,0,0.15066911,17824 -47616,CC1Cc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1,0,0.38964856,5866 -47618,Cc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1,0,0.1981035,14265 -47620,CC1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,1,0.5256807,3132 -47627,N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.4716084,4017 -47629,CCOCCCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O,0,0.16996972,16310 -47637,COc1cc(NC(=O)COC(=O)CC(C)(C)C)c(C)cc1[N+](=O)[O-],0,0.1398158,18656 -47650,COCCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.1771066,15763 -47655,CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,0,0.15010704,17863 -47658,C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2,0,0.44933212,4441 -47665,COC(=O)c1ccc(CNC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1,0,0.0554739,23160 -47681,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(OC)c(OC)cc3OC)ccc21,0,0.8326099,262 -47688,CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1,1,0.92246467,40 -47714,COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1,0,0.53723174,2944 -47716,Cc1ccc(N2CCN(/N=C/c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1,0,0.49657714,3566 -47723,CN(C(=O)CSc1nnc(-c2n[nH]c3ccccc23)o1)c1ccccc1,0,0.31162465,8348 -47734,Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1,1,0.8866859,98 -47765,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.101901695,21347 -47790,CN(C)C(Cc1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.21499346,13127 -47803,Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1,0,0.4022517,5541 -47835,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.16646487,16578 -47838,COc1cc(NC(=O)COC(=O)c2ccccc2F)cc(OC)c1,0,0.16678452,16549 -47865,OC(COCC1COc2ccccc2O1)CN1CCCCC1,0,0.21911772,12833 -47869,Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1,1,0.7072287,1012 -47875,Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C,0,0.34200966,7266 -47882,CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.7804676,495 -47905,O=C(OCC1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1,0,0.5137878,3290 -47942,Cc1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1Cl,0,0.32647705,7781 -47957,Nc1nnc(SCCCC(=O)c2ccccc2)s1,0,0.24856552,11134 -47958,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C)c1ccccc1,0,0.48129836,3840 -47960,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12,0,0.27558842,9782 -47973,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1,0,0.25386173,10840 -47999,Cc1ccc2nc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.5011732,3494 -48010,CCOc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.64679563,1560 -48042,CCc1ccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)cc1,0,0.5061562,3409 -48046,CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC,0,0.54243314,2867 -48054,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1,0,0.4761237,3946 -48068,CN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C1CCCCC1,0,0.20141198,14014 -48069,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)cc1,0,0.17548959,15866 -48074,CCN(CC)Cc1nc2ncccn2c1Br,0,0.13555886,19011 -48085,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)ccc2Cl)c1,0,0.4761894,3945 -48092,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2C)s1,0,0.54388833,2838 -48093,CCc1cc[n+](/C(C(=S)Nc2cccc(C)c2)=C(/[O-])c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.6062214,1997 -48106,CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.7004858,1075 -48112,CCCCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.056406047,23144 -48119,CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.30595982,8545 -48121,CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1,1,0.42873883,4931 -48124,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)C(C)(C)C)c1,0,0.12372532,19851 -48128,CC1CCCCC1NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.29757324,8866 -48141,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.18819402,14942 -48171,O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0,0.22028232,12749 -48172,CN(NC(=S)Nc1ccc(OC(F)F)cc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.3745036,6289 -48176,CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1,1,0.96117127,6 -48194,Cn1c(N)c(C(=O)c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.20144048,14012 -48206,CC1CCCCN1C(=S)NCc1ccccc1,0,0.22702111,12357 -48242,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.10547388,21105 -48268,CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccccc1OC,0,0.5384813,2924 -48295,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C,0,0.3513459,6987 -48305,COc1ccc(/C=N/OCC(=O)NCc2cccs2)c(OC)c1,0,0.32600665,7807 -48327,COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NC(C)C,0,0.6002111,2071 -48348,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCC(F)(F)F,0,0.12714468,19599 -48375,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cn2)c1,0,0.3556048,6857 -48407,CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc1cccc(Cl)c1,0,0.3715044,6371 -48413,CC(C)(C)n1cnc(C(N)=O)c1N,0,0.14123513,18549 -48416,C=CCn1c(=O)c(C=Nc2c(OC)cccc2[N+](=O)[O-])c(O)n(CCCC)c1=O,1,0.48962384,3686 -48432,Cc1ccc(N/C(C(Cl)=C(Cl)Cl)=C(/Cl)[N+](=O)[O-])c(C)c1,0,0.4555662,4313 -48480,COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.17378832,16004 -48482,CC/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccccc1,0,0.33104122,7612 -48498,Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)n1,0,0.3863871,5966 -48525,Cc1ccc(NC(=O)c2cnn(C)c2)cc1[N+](=O)[O-],0,0.17161854,16186 -48542,N#CC1=C(N)Nc2ncnn2C1c1ccc(F)cc1,0,0.3354875,7485 -48544,Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1,0,0.7558668,658 -48545,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1,0,0.8040127,389 -48549,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.45157778,4394 -48551,COc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1,0,0.3016103,8707 -48557,O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.4593307,4244 -48562,CCCOc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.18069315,15487 -48567,CS(=O)(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1,0,0.1708817,16238 -48572,Cn1ncc2c(NNC(=O)c3ccccc3Cl)ncnc21,0,0.36267263,6627 -48587,O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(O)c1ccccc1,0,0.6803591,1215 -48594,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Br)s1,0,0.4645193,4156 -48616,COc1ccc(CC(C#N)(CO)c2nc3ccccc3[nH]2)cc1,0,0.6833988,1195 -48620,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1,0,0.41043133,5356 -48623,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.13648531,18947 -48631,Cc1ccc(C)c(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.14662567,18140 -48657,COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(Cl)cc1OCC(=O)O,0,0.634306,1679 -48662,CSc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1,0,0.5576716,2653 -48672,CN(C(=O)c1cc(-n2cnnc2)ccc1Cl)c1ccccc1,0,0.27735618,9689 -48676,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.09724306,21611 -48682,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,0,0.10878175,20893 -48684,O=C(NN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12,0,0.52758306,3094 -48692,Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1,0,0.6818337,1203 -48697,COc1ccc(NC(=S)NCC2CCCO2)c(C)c1,0,0.19298145,14606 -48704,COc1coc(/C=C/C(=O)O)cc1=O,0,0.19066507,14772 -48717,Cc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1,1,0.59320575,2161 -48727,Nc1cnc(Br)cc1Br,0,0.372659,6346 -48729,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.522885,3168 -48748,Cc1cccc(OCC(=O)NNC(=O)C2CCCCC2C(=O)O)c1,0,0.10504846,21137 -48755,CCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.084535055,22296 -48766,CCn1cc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1,0,0.44747147,4483 -48776,CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.19163434,14712 -48783,CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(NC(C)=O)ccc3n2C)cc1,1,0.43794405,4721 -48811,CC(=O)Nc1cc(ON=C(C)C)cc([N+](=O)[O-])c1,0,0.23557675,11885 -48842,COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O,0,0.47231132,4005 -48873,COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N,0,0.47029707,4051 -48886,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.36078644,6680 -48890,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1,1,0.8913636,81 -48924,O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.44844982,4465 -48936,Cc1nc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2cc1Br,0,0.49299645,3628 -48940,CC(=O)Nc1ccc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1,0,0.36917564,6443 -48952,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cccs1,0,0.10593595,21074 -48965,COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1,0,0.17519926,15885 -48983,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.08047574,22480 -49023,Cc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1,1,0.72292966,881 -49025,CC(Cc1cccs1)NC(=S)Nc1ccc(F)cc1,0,0.35570228,6850 -49027,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccccc2)OC1=O,0,0.33658513,7442 -49045,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C/C(=O)O)cc1[N+](=O)[O-],0,0.14790456,18045 -49047,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)cc1,0,0.18302797,15311 -49050,CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O,0,0.44095787,4641 -49056,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.5576637,2654 -49067,O=C(O)c1nccnc1C(=O)N1CCN(c2ccccc2)CC1,0,0.06428653,23005 -49070,Cc1ccc(Sc2ncccc2C(=O)O)c(C)c1,0,0.123158686,19893 -49077,CN(C)CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.17776138,15703 -49080,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.07187294,22788 -49083,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.10084777,21404 -49090,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1C,0,0.13276626,19209 -49102,Cn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)n(C)c1=O,0,0.60520583,2012 -49110,O=C(O)Cc1sc(N/N=C\c2ccccc2)nc1-c1ccccc1,0,0.7322043,810 -49123,COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,1,0.115072824,20452 -49131,Cc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1,0,0.26619947,10207 -49148,Oc1nc(Nc2cccc(Cl)c2)sc1/C=C1\C=Nc2ccccc21,1,0.8974942,66 -49165,CCOC(=O)Cc1csc(SCC(=O)NC2CCCCC2)n1,0,0.06301049,23028 -49175,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2ccccc2Cl)s1,0,0.3941426,5757 -49188,COc1cccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,0,0.8081271,363 -49226,COc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.082768664,22382 -49230,Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.35140765,6985 -49231,O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13474572,19075 -49255,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc1OC,0,0.5824339,2300 -49256,O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1,0,0.17831501,15657 -49301,N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N,0,0.8022856,397 -49306,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1cccnc1,0,0.4369479,4735 -49336,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2cccc(Br)c2)cs1,0,0.6347561,1675 -49339,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccc(F)cc1,0,0.20547779,13741 -49375,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1,0,0.2914885,9110 -49380,O=C(COC(=O)c1ccccc1)NCc1cccs1,0,0.14355978,18369 -49394,O=C(CCCc1nc2ccccc2s1)NCc1ccccc1F,0,0.17138219,16205 -49409,CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S,0,0.48071784,3851 -49422,COC(=O)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.38845396,5900 -49447,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.29149053,9109 -49463,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@@H]2C1=O,0,0.45054844,4412 -49485,N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1,0,0.20913185,13506 -49493,COc1ccccc1OCC(=O)NNC(=O)C(=O)N1CCCC1,0,0.079094715,22539 -49496,O=C1CC(C(=O)Nc2ccccc2)S/C(=N\N=C\c2ccco2)N1,0,0.23862702,11711 -49499,COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.1588182,17149 -49521,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(O)cc1,0,0.65202093,1496 -49539,Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-],0,0.8131117,338 -49582,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)c1,0,0.51930475,3223 -49583,O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-],0,0.44113508,4638 -49585,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Cl)cc1,0,0.34980318,7038 -49590,CCn1cc(/C=N\NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1,0,0.8131265,337 -49608,Cc1ccc(S(=O)(=O)N2C(=O)C(C)SC2=Nc2ccccc2)cc1,0,0.33757907,7412 -49613,O=c1[nH]c2cc(Cl)c([N+](=O)[O-])nc2[nH]1,0,0.4078971,5414 -49635,CCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C,0,0.48157772,3833 -49654,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Cl)=C/c2ccccc2)n(C)c1=O,0,0.40080813,5571 -49657,CC(NC(=O)Nc1cccc(Cl)c1)C(c1cccs1)N1CCCC1,0,0.1635422,16809 -49691,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.22269909,12595 -49696,O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCCC1)c1ccc(F)cc1Cl,0,0.8190574,311 -49708,CCn1c(O)c(C=Nc2cc(Cl)ccc2Cl)c(=O)n(CC)c1=O,0,0.4700297,4055 -49730,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.25016063,11055 -49732,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1,0,0.18791239,14957 -49750,COc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12,1,0.9220881,41 -49753,Cc1c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cccc1[N+](=O)[O-],0,0.6879615,1167 -49757,COc1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1,1,0.5934736,2158 -49793,CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccc(Cl)cc1,0,0.31271827,8307 -49802,CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(O)c3)on2)sc(C(C)=O)c1C,0,0.6545074,1471 -49827,CCC1=Nc2cc(C(=O)O)ccc2Sc2ccccc21,0,0.5780054,2360 -49834,O=C(NNC(=O)c1cccc(Br)c1)C(=O)N1CCCCC1,0,0.098767966,21538 -49844,CN1C(=O)CC(C(=O)O)SC1=Nc1cc(Cl)cc(Cl)c1,0,0.23453419,11938 -49883,O=C(CC1SC(=NCc2ccccc2)NC1=O)Nc1ccccc1,0,0.23376656,11982 -49896,Cc1cccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc12,1,0.9477534,19 -49904,Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)cc1,0,0.4975165,3551 -49913,O=C1NC(=Nc2ccccc2)c2ccc([N+](=O)[O-])cc21,0,0.52485585,3140 -49920,Cc1sc2nc(CC(N)=O)[nH]c(=O)c2c1-c1ccccc1,0,0.47335768,3990 -49926,Cc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.164867,16707 -49940,Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.8066343,371 -49968,CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.12768196,19558 -50006,COc1ccc(N=C2NN=C(c3c(C)[nH]c4ccccc34)CS2)cc1,1,0.8496797,200 -50021,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1,0,0.5451227,2823 -50023,Cc1cc(Br)c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(Br)c1,0,0.48148257,3836 -50025,CN(C)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.16179864,16938 -50033,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.11147104,20684 -50039,CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1,0,0.08462358,22288 -50045,CCNc1ccc(C(=O)O)cc1N,0,0.121404216,20018 -50062,CC(=O)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.22033648,12741 -50082,O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1,0,0.21481882,13141 -50094,COc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1,0,0.17625797,15821 -50098,Cc1ccc(OCc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1,0,0.22118682,12686 -50123,COc1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1OC,0,0.18647777,15056 -50127,C/C(=N\N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1,0,0.36863703,6458 -50129,COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12,0,0.4974051,3553 -50137,CCCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.3852074,6001 -50157,COCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.27735195,9690 -50175,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)/C=C/c1cnn(C)c1,0,0.5865505,2245 -50179,CSCC[C@H](NC(=O)C(C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.3092399,8419 -50202,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.093493454,21826 -50228,O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(Cl)cc1Cl,0,0.21301475,13265 -50254,COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2,0,0.36879525,6452 -50267,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1,0,0.75708365,646 -50311,C/C(=N/NC(=O)Cc1cc(=O)[nH][nH]1)c1ccc([N+](=O)[O-])cc1,0,0.13526413,19034 -50315,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.2209306,12708 -50326,CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl,0,0.23678717,11815 -50331,CCCNC(=O)NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.07605522,22657 -50332,Cc1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.12043796,20084 -50345,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1,0,0.1393475,18704 -50355,COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.66377175,1388 -50359,O=[N+]([O-])c1cccc(/C([O-])=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)c1,0,0.24192235,11490 -50373,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccc(OC(F)F)cc1,0,0.21832673,12888 -50376,NNC(=S)NCc1cccnc1,0,0.18513094,15160 -50421,NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1,1,0.89794254,65 -50436,O=C(CSc1nnc(-c2cccnc2)s1)Nc1cccc(C(=O)O)c1,0,0.12070918,20074 -50447,O=c1cc(CNc2ccc(Br)cc2)nc2sccn12,0,0.34596363,7144 -50466,Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-],0,0.5239328,3152 -50494,Cc1cc(/C=N/O)c(C)n1-c1ccc(Br)cc1,0,0.5920955,2176 -50512,O=C(/C=C/c1ccccc1)NCCSCc1ccccc1,0,0.20562033,13726 -50514,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.6540224,1478 -50544,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nccs1,0,0.11968824,20139 -50560,Fc1ccc(CN2C3=NCCCN3c3ccccc32)cc1,0,0.50201964,3478 -50625,Cc1ccc(CSCCNC(=O)c2ccccc2)cc1,0,0.24007031,11605 -50628,O=C(NCc1cccnc1)C(Cl)(Cl)Cl,0,0.29070848,9149 -50670,O=C(CC1(O)C(=O)Nc2ccccc21)c1cccc(Br)c1,0,0.6061741,1998 -50672,COCC(=O)Nc1cc(Cl)c(OC)cc1OC,0,0.20316942,13902 -50690,COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.48267302,3820 -50694,CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.40299326,5516 -50703,CN(C)c1ccc(P(=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.64422524,1583 -50710,COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1OC,0,0.24603082,11263 -50737,O=C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.27208528,9953 -50765,O=C(Nc1cc(SCCO)cc([N+](=O)[O-])c1)c1ccco1,0,0.26126269,10430 -50767,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])n1,0,0.18959753,14852 -50784,CC(CCc1ccccc1)NC(=O)Cc1ccccc1,0,0.2348617,11921 -50793,CN1CCN(/N=C/c2nc(-c3ccccc3)n3ccccc23)CC1,0,0.5000427,3512 -50805,COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2C)cc1,0,0.68960506,1149 -50809,CCOc1ccc2nc(NC(=O)c3c([N+](=O)[O-])cnn3CC)sc2c1,0,0.54571587,2818 -50810,CC(=O)Nc1ccc(N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1,0,0.2627698,10367 -50845,C=Cn1cc[n+](CC(=O)C(C)(C)C)c1,0,0.2473269,11203 -50857,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c1,0,0.70043725,1077 -50859,Cc1cccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)c1,0,0.44722557,4489 -50871,CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1nc2ccccc2[nH]1,0,0.33155215,7595 -50889,CCCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.160554,17021 -50907,CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.18608196,15087 -50927,S=C(Nc1ccc(Cl)cc1)N1CCCCC1,0,0.26282442,10364 -50932,Fc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1,0,0.54064155,2890 -50941,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccs3)ccc2N2CCOCC2)cc1,0,0.3394061,7344 -50968,O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1,0,0.5235359,3160 -50994,COc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.24905406,11112 -50995,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.11084953,20736 -50998,N/C(=N\OC(=O)Cc1ccccc1)c1ccc(Br)cc1,0,0.32478815,7842 -51013,Cc1ccc(SCC(=O)NCCSCc2ccccc2)cc1,0,0.18943584,14865 -51030,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2,0,0.2349559,11914 -51031,Cc1cc(Br)c(NC(=O)COC(=O)C2CC2C)c(Br)c1,0,0.39826053,5645 -51035,Cc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1,0,0.43877485,4695 -51081,CC(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.14703077,18108 -51082,COc1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.4467333,4503 -51096,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(Br)cc1,0,0.12974393,19411 -51118,COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.6286859,1747 -51123,CC1CCCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.25430402,10810 -51160,C=CCn1c(-c2cccc(OC)c2)n[nH]c1=S,0,0.16604744,16612 -51162,CCCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1,0,0.6022921,2043 -51163,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])s1,0,0.46415314,4164 -51164,N/C(=N/O)C(c1ccccc1)c1ccccc1,0,0.3091301,8423 -51171,Cc1ccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.37882328,6165 -51199,COC(=O)NC1CCC(NC(=O)OC)CC1,0,0.13640867,18955 -51210,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.13797215,18829 -51226,CCC(CC)C(=O)NCCCCc1ccccc1,0,0.20652944,13659 -51242,CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.23229913,12055 -51243,CC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1,0,0.659718,1419 -51252,CCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.23689167,11809 -51269,COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)c1,0,0.55800617,2648 -51298,COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10992397,20802 -51322,Cc1cc(C)c(C)c(OCCOCCN2CCN(C)CC2)c1,1,0.31146842,8363 -51324,COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1,0,0.50381565,3457 -51329,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1cccs1,0,0.109554805,20838 -51337,O=C(Cc1ccc(Br)cc1)Nc1ccccc1Cl,0,0.34008503,7319 -51338,CCN(CC)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.19818372,14258 -51387,CCCC(C)NC(=O)Cc1ccc(Br)cc1,0,0.20127493,14026 -51402,O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C(F)(F)F,0,0.20624247,13683 -51426,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccccc1Cl,0,0.11732688,20308 -51430,Cc1cc(N=Cc2c(O)n(-c3cccc(Cl)c3)c(=O)c3ccccc23)no1,0,0.57667255,2378 -51445,CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-],0,0.1928969,14613 -51457,Cc1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1,0,0.67477095,1274 -51468,COCCNC(=S)N/N=C(\C)c1ccc(OC)cc1,0,0.22476482,12471 -51492,CN(C)c1ccnc2sc3c(NCC(O)CO)ncnc3c12,0,0.601195,2054 -51504,O=C1NC(c2cc3ccccc3nc2Cl)Nc2ccccc21,0,0.8049582,382 -51524,O=C(NCCO)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.19009405,14812 -51532,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.14824608,18010 -51538,Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1ccc(F)cc1,0,0.3807677,6108 -51544,CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC#N,0,0.49489343,3594 -51547,O=C(NNC(=S)Nc1ccccc1)c1cccs1,0,0.27787027,9666 -51558,CCNC(=O)c1cc(Cl)ccc1OC,0,0.20043345,14091 -51574,Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.19793406,14277 -51589,COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1,0,0.8062515,375 -51630,COc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC,0,0.17258535,16103 -51666,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(C)c(C)c2)cc1,0,0.18063135,15492 -51672,CC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl,0,0.40887353,5382 -51674,CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.35146746,6983 -51686,Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1,0,0.6859713,1177 -51689,CCc1cccc(CC)c1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1,0,0.4713234,4026 -51694,CCN(CC)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.31942135,8035 -51717,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.09047965,21987 -51721,CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccccc1,0,0.5544187,2707 -51724,COCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OC,0,0.563094,2578 -51727,CCNC(=O)CC1SC(=Nc2ccc(Cl)cc2)N(CC)C1=O,0,0.17284578,16082 -51732,Cc1csc(NC(=S)Nc2cccc(Cl)c2)n1,1,0.32864192,7710 -51744,CC(=NC(C)C)C1=C(O)C(C)OC1=O,0,0.22879645,12246 -51751,CCOC(=O)[C@@H]1C(c2c(OC)cc(OC)cc2OC)=NO[C@@H]1C(=O)OCC,0,0.22154148,12666 -51758,Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1,0,0.50453895,3437 -51760,O=C(COC(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.13861777,18779 -51772,COc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1,0,0.5865865,2244 -51794,Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21,0,0.60815185,1969 -51798,CSc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1,0,0.6759162,1265 -51805,COc1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.5077845,3381 -51858,C=CCN1C(c2ccccc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.68966424,1148 -51866,CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.33911875,7353 -51884,CCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,0,0.2539483,10836 -51897,Clc1ccc(CNCc2cccs2)c(Cl)c1,0,0.5030631,3466 -51937,Cc1ccc2cccc(SCC(=O)NCC#N)c2n1,0,0.289862,9193 -51940,COCCNc1cc(NCCOC)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.20598821,13704 -51954,O=C(Cc1noc2ccccc12)Nc1ccc(Cl)cc1,0,0.32454762,7853 -51980,O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1,0,0.54659307,2807 -51982,CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1,0,0.46575588,4134 -51990,Cc1ccccc1Cn1cnc2ccccc2c1=O,0,0.38271296,6059 -51994,CC1CCCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)C1,0,0.5330318,3003 -51995,CC(C)CNC(=O)c1ccc(Cl)c(N)c1,0,0.19870573,14216 -51996,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccc(F)cc1,0,0.357505,6795 -51997,CCOc1cc(Cl)c(NC(=O)c2ccco2)cc1OCC,0,0.40246475,5535 -52014,COC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.2184573,12877 -52016,COC(=O)c1nn(-c2ccc(C)cc2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.2121797,13327 -52019,CCOC(=O)C[n+]1c(C)csc1C,0,0.36020178,6698 -52024,CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)c1csc(Nc2ccccc2)n1,0,0.5398217,2902 -52030,CC(C)Cc1c2c([nH]c(=S)c1C#N)CCCC2,0,0.49423692,3608 -52033,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(F)cc2)cc1,0,0.27931306,9601 -52039,Fc1ccc(CNCc2cccc(Br)c2)cc1,0,0.48196897,3827 -52048,COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)c1,0,0.16048479,17024 -52052,CSc1nccc(Oc2ccc(C#N)cc2)n1,0,0.18472373,15189 -52152,COc1cc(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc(OC)c1OC,0,0.77567613,520 -52166,CCCCNC(=O)NNC(=O)COc1cc(C)cc(C)c1,0,0.1238105,19841 -52174,COC(=O)N/N=C/c1cccnc1,0,0.2609841,10451 -52194,CCOc1c(Br)cc(/C=N\NC(=O)c2ccccc2)cc1OC,0,0.64081156,1625 -52220,Cc1cc(OCC(=O)NC(C)C)cc(C)c1Br,0,0.21964525,12791 -52229,Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1,0,0.26342225,10336 -52239,CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0,0.72875315,837 -52253,CC(=O)Nc1ccc(OC(=O)c2ccc(Cl)cc2)cc1,0,0.33902726,7357 -52256,O=C(Nc1cccc([N+](=O)[O-])c1)c1[nH]ncc1Cl,0,0.2976498,8864 -52268,COc1ccc(-c2nc(O)c3cnccn23)cc1,0,0.4254812,5003 -52276,COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OC(C)=O,0,0.42256904,5080 -52299,Cc1ccc(NC(=O)c2sccc2C)cc1[N+](=O)[O-],0,0.36196312,6650 -52311,Cc1c(C(=O)Nc2ccc3c(c2)CCC3)cccc1[N+](=O)[O-],0,0.4783326,3900 -52320,COc1ccc(C(=O)NNC(=O)Nc2ccc(C)cc2)cc1,0,0.18550572,15131 -52325,COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC,1,0.43473157,4790 -52364,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0,0.62412554,1801 -52369,C/C=C(/C)C(=O)O[C@H]1[C@@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.48875096,3700 -52372,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,0,0.41570303,5242 -52394,C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1,0,0.585219,2263 -52413,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.20878208,13523 -52422,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)NCc1cccs1,0,0.24108587,11542 -52423,Cn1nc(C(=O)NCc2ccco2)c2ccccc2c1=O,0,0.17869967,15628 -52426,C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.31578332,8185 -52430,CC(=O)c1cccc(NC(=S)NC2CCCCC2)c1,0,0.23019612,12181 -52440,N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F,0,0.92006004,44 -52441,CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])SC2=Nc2cccc(C)c2C)cc1,0,0.6025253,2039 -52491,CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1,0,0.6105452,1933 -52502,N#C/C(=C\c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1,0,0.89292854,75 -52526,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)N(C)c2ccccc21,0,0.41962308,5143 -52551,COc1ccc(N/C=C/C(=O)C(F)(F)F)cc1,0,0.49625424,3569 -52572,COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1,0,0.47851056,3894 -52581,COc1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1,1,0.852111,191 -52582,CCOC(=O)N/N=C/c1c(F)cccc1F,0,0.17781985,15696 -52599,CCC(/C=N/NC(=O)C(=O)N/N=C/C(CC)CC)CC,0,0.5996356,2077 -52610,CCNC(=S)N1CCN(c2ccccc2OCC)CC1,0,0.25324792,10873 -52613,CN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.3803869,6117 -52616,CCNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.22684431,12364 -52620,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC1CCCc3ccccc31)C2=O,0,0.12810598,19521 -52662,O=C(Oc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1,0,0.23793681,11739 -52669,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.20549896,13739 -52698,O=P(Cc1cc(Br)ccc1O)(c1ccccc1)c1ccccc1,0,0.7117322,976 -52701,COc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1,1,0.8113761,345 -52716,COc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(Br)c1,0,0.08706491,22165 -52741,Cc1ccc(NC(=O)CN(C)C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1,0,0.6821112,1201 -52746,Cc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1C,0,0.63508,1671 -52747,CC(C)=CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.25941062,10534 -52755,CCNc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1[N+](=O)[O-],0,0.5672023,2512 -52775,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.4362267,4749 -52777,CCCC(NC(=O)CCl)c1ccccc1,0,0.7412718,745 -52798,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl,0,0.13860628,18780 -52800,Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1C,0,0.6225807,1815 -52805,Cc1cc(NC(=O)c2ccc(F)cc2)n(CCOC(=O)c2ccc(F)cc2)n1,0,0.3915177,5822 -52810,Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.2607284,10467 -52815,NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1,0,0.4111642,5338 -52823,CCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.07584252,22664 -52849,O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CC1,0,0.09728359,21609 -52853,COc1cc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C)cc1[N+](=O)[O-],0,0.18784837,14963 -52867,Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1C,0,0.088684276,22084 -52881,COc1cc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1,0,0.71835303,920 -52911,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13757116,18867 -52912,COc1ccccc1CC(=O)Nc1ccc2nc(C)sc2c1,0,0.30376172,8619 -52915,O=C(CSc1n[nH]c(-c2ccccc2Br)n1)NCCN1C(=O)CSC1=O,0,0.12456206,19784 -52919,COc1cc(CC(=O)Nc2ccc3nc(C)sc3c2)cc(OC)c1OC,0,0.5752444,2401 -52926,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O,0,0.109632745,20826 -52941,CCc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1,0,0.5675956,2506 -52948,O=C(COc1ccc(Cl)cc1)OCc1csc(Nc2ccccc2)n1,0,0.5587292,2640 -52957,Cn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2ccccc21,0,0.6965729,1105 -52962,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,1,0.52947766,3066 -52980,O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,0,0.31795147,8093 -53006,CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C,0,0.5346676,2978 -53013,CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.4791841,3883 -53019,O=C(CN1CCCCC1)c1ccc(OC(F)F)cc1,0,0.32181323,7945 -53032,COc1ccccc1CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.11950747,20150 -53038,CSCC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.53187376,3017 -53060,FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1,0,0.71664274,933 -53062,COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.26173136,10409 -53088,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2)cc1,0,0.07325418,22745 -53094,Cc1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1,0,0.60302305,2035 -53098,O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1ncnc2ccccc12)c1ccccc1,0,0.8077952,365 -53119,COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.16071074,17012 -53135,Clc1cccc(Cl)c1CSc1nnc2ccccn12,0,0.3475744,7101 -53145,Cc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1,0,0.21398279,13205 -53149,CN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.20615488,13690 -53155,CCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.7584516,641 -53165,CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.70596474,1026 -53167,O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.2936991,9021 -53183,CNC(=S)N/N=C(\C)c1ccc(C(C)(C)C)cc1,0,0.44933644,4440 -53210,O=C(CN1CCCCC1)c1cccc(Br)c1,0,0.338536,7380 -53213,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccccc1,0,0.3556588,6852 -53242,Cc1ccc(Cn2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.6079479,1970 -53256,Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1,0,0.7655603,586 -53260,CCn1c(=O)c(C(=O)CN2c3ccccc3CC2C)c(N)n(Cc2ccccc2)c1=O,0,0.44858357,4460 -53290,Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.8046212,386 -53292,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1,0,0.11135633,20689 -53306,Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.22457998,12482 -53312,COc1cc(CCC(=O)Oc2ccc(C(C)=O)cc2)cc(OC)c1OC,0,0.37331083,6324 -53328,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.5524082,2740 -53346,CCOC(=O)/C(N=Nc1sc(C(=O)OC)c(C)c1C(=O)OCC)=C(\O)CCl,0,0.6127267,1909 -53351,CCCC1CCC(=NNC(=O)OC(C)(C)C)CC1,0,0.16826062,16445 -53357,O=C(/C=C/c1cccc(F)c1)N(c1ccccn1)C1CCCCC1,0,0.5965984,2120 -53360,C/C(=N\Nc1nc2ccccc2[nH]1)c1cccs1,0,0.49352452,3616 -53368,Cc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1,0,0.78970385,458 -53399,COc1cccc(/C=N/N2CCOCC2)c1O,0,0.22128172,12680 -53402,CCc1cccc(CC)c1NC(=O)COC(=O)Cc1ccsc1,0,0.10381335,21219 -53414,O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)o1,0,0.7980642,421 -53423,COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC,0,0.49245244,3635 -53427,O=C(NCc1ccccc1Cl)c1cccc(C(F)(F)F)c1,0,0.22828338,12281 -53450,COc1ccc(OC)c(NC(=O)CC2SC(=Nc3ccccc3)N(CCc3ccccn3)C2=O)c1,0,0.22837016,12272 -53476,Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1,0,0.53763,2936 -53485,COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1,0,0.31864133,8070 -53490,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=S)N1,0,0.29328987,9039 -53517,Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.33805904,7398 -53529,CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.66783476,1349 -53541,Cc1ccccc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.14364477,18360 -53563,CCCCN(C(=O)CN1CC(C)OC(C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.117697425,20284 -53611,CC(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.070858136,22818 -53649,CNC(=O)NC(=O)C(C)OC(=O)c1cc2c(s1)CCCCC2,0,0.21480972,13142 -53669,O=C(/C=C/c1cccc(Br)c1)NCC1CCCCC1,0,0.23117381,12126 -53708,Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1,0,0.5269441,3106 -53721,Cc1ccc(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1,0,0.64853334,1537 -53733,CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1,0,0.4612368,4205 -53735,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1,0,0.100059755,21453 -53751,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)cc1,0,0.24292696,11435 -53766,CC(C)CN(C(=O)CN1CCOCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10040923,21436 -53783,CCNc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1[N+](=O)[O-],0,0.31713423,8130 -53813,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.24150905,11520 -53816,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CC,0,0.60043406,2067 -53828,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1,0,0.282496,9471 -53831,Cc1cc(C)c(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1,0,0.64490813,1568 -53833,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccccc1,0,0.090504766,21985 -53841,COCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.23404989,11965 -53847,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.10791494,20948 -53853,COc1cccc(NC(=O)CN(C)C(=O)COc2ccc3ccccc3c2)c1,0,0.19853,14234 -53855,COc1cc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc(OC)c1OC,1,0.6030281,2034 -53865,CCC(CC)=NNc1cccc([N+](=O)[O-])c1,0,0.2760055,9757 -53877,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)[nH]c2c1,0,0.47454244,3970 -53888,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.1453469,18235 -53899,Cc1ccc(NC(=O)c2ccc3nc[nH]c3c2)cc1C,0,0.48471227,3784 -53906,COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.79751235,423 -53933,CCOc1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC,1,0.86412346,163 -53934,O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21,0,0.85961044,174 -53939,Cc1cccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc12,0,0.7556237,660 -53943,COc1cc2c(cc1NC(=O)C(C)NCc1ccccc1)oc1ccccc12,0,0.71815133,923 -53955,C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1ccc(N2CCOCC2)cc1,0,0.30633667,8531 -53958,COc1ccc(N2Cc3ccccc3C2=NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.42425296,5043 -53991,COc1cc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc(OC)c1OC,0,0.87937814,116 -54008,CCc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3O2)cc1,0,0.34127715,7287 -54010,NC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,1,0.54628634,2812 -54023,O=C(COC(=O)Cc1ccsc1)NCc1ccccc1,0,0.08581441,22226 -54036,CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1,0,0.35743976,6797 -54049,COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.29936254,8793 -54056,O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1,0,0.70427126,1036 -54066,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.42046213,5123 -54067,N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2,0,0.46881354,4074 -54076,COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCCN3C(=O)c3cccs3)C2=O)cc1,0,0.24739186,11201 -54095,CC(C)c1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1,0,0.62402713,1802 -54104,COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.19328032,14583 -54111,Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1,0,0.5643746,2559 -54128,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.09728742,21608 -54154,COC(=O)c1sc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c(C(=O)OC)c1C,0,0.15237519,17675 -54161,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.39452276,5748 -54172,Cc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.32313803,7902 -54173,CC(C)CNC(=O)NC(=O)COC(=O)c1cc(F)cc(F)c1,0,0.15385407,17549 -54201,Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1,0,0.09324946,21844 -54242,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1,0,0.3493873,7048 -54251,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1F,0,0.13320315,19176 -54295,COC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1,0,0.25268844,10905 -54319,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1C,0,0.3775106,6198 -54325,Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1Cl,0,0.45316362,4363 -54351,CC(C)NC(=O)Cn1c(=O)cnc2ccccc21,0,0.14814052,18017 -54355,C/C(N)=C(/C#N)C(=O)CSc1cc(Cl)ccc1Cl,0,0.36948895,6428 -54369,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.5694306,2485 -54398,O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1,1,0.2688257,10103 -54441,Cc1cccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1,0,0.27255583,9931 -54442,Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21,0,0.400137,5593 -54444,C=CCOC(=O)c1c(C)nc2cc3c(cc2c1C)OCO3,0,0.61299336,1908 -54454,C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1,0,0.28002438,9562 -54470,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1,0,0.33429155,7525 -54482,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccccc2)cc1,0,0.31555808,8193 -54489,O=C(COC(=O)c1cccc(Cl)c1)NCCN1C(=O)CSC1=O,0,0.077856906,22583 -54492,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccccc1-c1ccccc1,0,0.40287182,5523 -54496,COc1ccc(C)cc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1,0,0.21725246,12970 -54504,CCc1ccc(CN(C)CC(=O)Nc2sccc2C#N)cc1,0,0.42494026,5016 -54529,O=C(CSc1nc2ccccc2[nH]1)NCCc1ccc(Cl)cc1,0,0.37461913,6286 -54530,CC(=O)c1ccc(NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1,0,0.74337614,727 -54540,COC(=O)CNC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.16627435,16594 -54554,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.32874623,7702 -54572,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(Cl)cc1,0,0.337468,7414 -54577,CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.1602744,17042 -54588,CC1CCN(C(=O)CCl)CC1,0,0.19336872,14574 -54597,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.8418372,227 -54600,Cc1sc(N)c(C#N)c1C,0,0.32462722,7850 -54602,CC(C)c1cccc(C(C)C)c1NC(=O)CNCc1ccccc1F,0,0.22413348,12510 -54603,CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl,0,0.23678717,11816 -54615,CC(C)C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.16543637,16667 -54617,CC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.1775657,15721 -54621,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1,0,0.16533388,16678 -54625,COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccnc1Cl,0,0.24089357,11554 -54671,CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.35080218,6995 -54672,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2)C(C)C)c1,0,0.044515222,23289 -54681,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.08897029,22066 -54682,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCO,0,0.3810142,6102 -54683,Nc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.49985033,3515 -54685,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.23987345,11618 -54742,Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2n1,0,0.6404483,1628 -54761,Cc1ccc(Sc2ncccc2C(=O)O)cc1C,0,0.17170154,16178 -54763,COc1ccc(CCNC(=O)CSc2nc(C)cs2)cc1,0,0.1478109,18056 -54783,COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1,1,0.87451583,132 -54787,Cc1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.11015909,20786 -54794,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1,0,0.25802594,10604 -54797,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.16871585,16403 -54831,CCCCCC(=O)Nc1ccc(-c2csc(C)n2)cc1,0,0.20157184,13998 -54834,Cc1cc(Cl)ccc1OC(C)C(=O)NCCc1ccc2c(c1)OCCO2,0,0.39845634,5641 -54856,CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1cccnc1,0,0.7139148,954 -54871,COc1ccc(OCCSc2nnc(-c3cccnc3)n2N)cc1,0,0.17324118,16049 -54892,COc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.47061807,4043 -54908,CCCCn1c(O)c(N=Nc2ccccn2)c2ccccc21,0,0.5025327,3472 -54909,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1,0,0.64535093,1567 -54913,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1ccc(Br)cc1,0,0.28465033,9390 -54918,CCOC(=O)c1sc2ncc(C(=O)c3ccccc3O)cc2c1C,0,0.7037425,1040 -54922,COc1cc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC,0,0.5352731,2967 -54946,O=C(O)CCSc1nnc(SCC(=O)NCC(F)(F)F)s1,0,0.076352365,22648 -54951,C=CCNS(=O)(=O)c1cccc(C(C)=O)c1,0,0.15586756,17393 -54955,COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1,0,0.17245957,16114 -55011,O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.18092278,15465 -55032,Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(F)cc1,0,0.63154924,1715 -55035,CC(OC(=O)Cc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1,0,0.17653523,15802 -55049,C/C(=N\OCC(=O)NCc1ccccc1)c1ccccc1,0,0.28041306,9550 -55050,CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.16946293,16345 -55057,CCC(C)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.096994385,21630 -55063,CC(C)CC(NC(=O)CCl)c1ccccc1,0,0.8166286,322 -55064,O=C(COc1cccnc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.12470669,19776 -55065,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OC(C(=O)NC(N)=O)C(C)C,0,0.35139763,6986 -55079,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1,0,0.13108653,19313 -55080,O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.349841,7035 -55085,CNCC(=O)Nc1c(C)n[nH]c1C,0,0.14596477,18190 -55090,CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.43055815,4883 -55133,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl,1,0.5753638,2398 -55150,Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1,0,0.7661922,585 -55152,COc1cccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1,0,0.19043615,14787 -55155,CC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.29725093,8883 -55164,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccccc2s1,0,0.32580438,7814 -55178,Cn1cccc1CC(=O)NNC(=O)Nc1cccc(Cl)c1,0,0.18918534,14887 -55181,CCOC(=O)C(=NC(C)C)NNc1cc(Cl)ccc1Cl,1,0.40927547,5372 -55184,CC(=O)Nc1ccccc1OCC(=O)NC(C)c1ccccc1,0,0.1379665,18830 -55189,COC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc(C)c1C,0,0.62683314,1779 -55197,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncs2)c1,0,0.18109697,15455 -55208,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.18920907,14883 -55228,Cc1ccc(Nc2nc3ccccc3s2)cc1,0,0.62759614,1768 -55234,CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22347453,12547 -55238,COc1ccccc1N1CCN(CC(=O)Nc2sccc2C#N)CC1,0,0.33279204,7567 -55244,COC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.19943678,14158 -55246,CCN(CC)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.12668104,19648 -55267,CCC(C)n1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O,0,0.20978943,13463 -55272,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1OC,0,0.17732856,15749 -55285,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17839062,15649 -55287,CCOc1ccccc1NC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.31151268,8360 -55295,CCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-],0,0.20470512,13804 -55310,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1,0,0.17369723,16016 -55333,Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1,0,0.16264641,16865 -55334,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1ccccc1,0,0.3222873,7932 -55345,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccccc1F,0,0.11792032,20270 -55365,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1cccc(Cl)c1C,0,0.43014947,4892 -55416,CSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1,0,0.32593536,7809 -55449,CCOC(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.25121602,10997 -55454,CC(C)OCCCNCC(O)c1ccccc1,0,0.22013886,12757 -55474,CCN(CC(=O)Nc1cccc(OC)c1)c1ncnc2sc(C)c(C)c12,0,0.57811046,2359 -55480,CC(C)CNC(=O)COc1ccc(Sc2ccc(OCC(=O)NCC(C)C)cc2)cc1,0,0.26863578,10111 -55510,C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1,0,0.2871106,9296 -55520,CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl,0,0.4834257,3811 -55537,O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1,0,0.466751,4122 -55546,CC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O,0,0.41079712,5346 -55553,CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.5041844,3447 -55555,CCc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,0,0.44331405,4585 -55561,CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.13954273,18686 -55576,CCc1cccc(C)c1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.17438604,15948 -55589,CCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1CC,1,0.47647938,3937 -55612,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)n1,0,0.7989747,414 -55613,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1,0,0.41394773,5279 -55634,COc1ccc(OC)c(NC(=O)c2cccnc2Sc2ccccc2)c1,0,0.5507752,2758 -55651,Cc1ccc(S(=O)(=O)NNC(=O)c2cccs2)c(C)c1,0,0.21734172,12959 -55678,COC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(F)cc1,0,0.7086344,1001 -55685,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C)oc1ccccc12,0,0.48473653,3781 -55696,Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.24639794,11244 -55722,CCCNCc1nnc(-c2ccccc2Cl)o1,0,0.13802272,18824 -55758,COc1ccccc1N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1,0,0.44365016,4573 -55764,Nc1ccc(Oc2ccc(Br)cc2)cc1,0,0.52396864,3151 -55767,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1,0,0.16375762,16789 -55771,Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)ccc2n1-c1ccccc1,0,0.42679396,4974 -55773,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1CC2C=CC1C2,0,0.089457266,22041 -55782,CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.28467625,9388 -55783,COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1,0,0.094050825,21801 -55789,COc1ccc(COc2ccccc2C(N)=O)cc1F,0,0.2610829,10444 -55813,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c1,0,0.15803716,17220 -55816,COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1,0,0.27941012,9596 -55821,Cc1ccc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)cc1,0,0.39386752,5771 -55849,CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.7373834,769 -55853,Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl,0,0.2323676,12048 -55856,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1,0,0.50711197,3393 -55861,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,0,0.20236202,13946 -55892,CC(C)(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1,1,0.8951019,71 -55912,COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1O,0,0.09081377,21965 -55964,COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2F)cc1OC,0,0.65046346,1513 -55992,NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,1,0.27986643,9572 -56032,CC(=O)c1cccc(S(=O)(=O)NC2CC2)c1,0,0.09997078,21460 -56039,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.047080476,23265 -56059,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F,0,0.13943887,18700 -56063,Cc1sc2nc3c(SC(C)C(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,1,0.7429102,732 -56071,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1F,0,0.08090797,22458 -56100,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccc(F)cc1,0,0.31755334,8115 -56122,CN(C)CC(C)(C)CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23461467,11934 -56123,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.31145072,8364 -56145,CCOC(=O)Cc1csc(NC(=O)CSc2cc(Cl)ccc2Cl)n1,0,0.21547103,13092 -56174,O=C(COC(=O)c1ccccc1O)Nc1cccnc1Cl,0,0.15646787,17346 -56176,Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2C)c1,0,0.30633807,8529 -56182,Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.4055728,5459 -56190,CN1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.123035215,19902 -56250,COc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1,0,0.5282099,3084 -56264,O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,1,0.71889526,916 -56278,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c1,0,0.3836186,6036 -56281,COc1cccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)c1,1,0.67865986,1226 -56286,COc1ccccc1N(CC(=O)NC(C)C)S(=O)(=O)c1cccs1,0,0.14944711,17917 -56302,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.3351833,7498 -56316,O=C(COc1ccc2c(c1)CCC2)NCc1ccccc1,0,0.26091674,10457 -56350,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09624218,21674 -56352,CC(=O)Nc1ccc(S(=O)(=O)N=S(C)(C)=O)cc1,0,0.15637974,17354 -56366,COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c(O)c1,1,0.6233341,1808 -56378,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.11788975,20272 -56393,COc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1,0,0.040261187,23315 -56486,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccccc2)c1,0,0.28084794,9532 -56496,Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(Cl)s1,0,0.40921277,5375 -56498,O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Cl)cc1,0,0.8701973,148 -56502,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1,0,0.20913728,13505 -56512,CCCCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21,0,0.5664984,2523 -56520,O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.35942155,6725 -56524,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)c1,0,0.6766607,1256 -56550,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.135276,19031 -56561,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.22966966,12202 -56571,CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.3163651,8162 -56573,Cc1nc(CC(=O)NNS(=O)(=O)c2ccc(F)c(Cl)c2)cs1,0,0.10011803,21451 -56575,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OCC4CCCO4)cc3)n2)c1,0,0.7249344,870 -56584,COc1cc(/C=C2/CCc3ccccc3C2=O)cc(OC)c1OC,1,0.82080007,302 -56598,CCN(CC)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1,0,0.38717583,5940 -56609,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.40369758,5495 -56619,O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl,0,0.3094303,8415 -56647,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)cc3)n(-c3ccccc3)n2)cc1C,0,0.6126321,1912 -56666,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2ccccc2)c1,0,0.10850021,20910 -56667,CC(C)NC(=O)NC(=O)CSc1ccccc1F,0,0.13388781,19129 -56690,O=C(Cn1c(-c2ccccc2Cl)nc2ccccc21)Nc1cccc(Cl)c1,0,0.79391694,435 -56699,COc1ccc(NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cc(C)ccc1Br,1,0.67432016,1281 -56707,CC(C)N(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1,0,0.3267891,7768 -56716,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccccc2)ccc1C,0,0.25754032,10632 -56769,COc1cccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c1,0,0.7195107,908 -56770,CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C,0,0.31451324,8226 -56816,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCc3ccccc32)ccc1C,0,0.12577897,19697 -56841,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F,0,0.19352223,14564 -56848,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)c1,0,0.2278121,12309 -56850,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.17586254,15844 -56866,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccccc1Cl,0,0.15081686,17806 -56868,CCc1cccc(CC)c1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.07911891,22535 -56886,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)c1,0,0.53375787,2992 -56889,Cc1ccc(Sc2ncccc2C(=O)O)cc1,0,0.16780584,16481 -56905,O=C(O)CCC(=O)NCc1cn(-c2ccccc2)nc1-c1cccc(Br)c1,0,0.21844319,12878 -56940,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1cccs1,0,0.18475299,15186 -56974,COC(=O)NNC(=O)COc1cc(C)ccc1C,0,0.14221247,18475 -56978,Cc1cccc(CNCc2ccccc2)c1,0,0.32635215,7788 -56987,Cc1c(-c2ccccc2)[nH]n2c(=O)c3c(nc12)CCCC3,0,0.53580874,2956 -57067,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2,0,0.68240446,1200 -57112,CCCn1c(=O)n(N)c2ccccc21,0,0.21318963,13256 -57118,CCOP(=S)(NN(Cc1ccccc1)C(=O)c1ccccc1)OCC,0,0.35664883,6822 -57140,CN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.24653141,11240 -57148,COc1ccc(C(O)c2ccccc2OP(=O)(N(C)C)N(C)C)cc1,0,0.19369982,14547 -57165,COc1ccc(N(C)C(=O)c2onc3c2CCCC3)cc1,0,0.3020837,8690 -57170,CCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC,0,0.66677856,1360 -57179,O=C(/C=C/c1ccc(F)cc1)NCc1ccco1,0,0.1519204,17712 -57180,CCN(C(=O)c1cccc(Br)c1)c1ccccc1,0,0.26994297,10051 -57183,S=C(NCc1ccccc1)Nc1cccc(Cl)c1,0,0.36367092,6595 -57198,CCOc1ccccc1CNC(=O)CCCc1cn(C)c2ccccc12,0,0.29245508,9078 -57205,CCO/N=C(\C)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O,0,0.51069343,3345 -57220,CC1C=CCC2C(=O)N(c3ccc(Cl)cc3O)C(=O)C12,0,0.31455427,8223 -57226,CCOc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2ccc(O)c(OC)c2)cc1,0,0.40187982,5548 -57232,Nn1c(COc2cccc(Cl)c2)nc2ccccc2c1=O,0,0.5510631,2753 -57239,Cn1nccc1CNC(=O)c1ccnn1C,0,0.091559865,21924 -57252,C/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(C)o1,0,0.5058864,3413 -57254,O=C(O)/C=C\c1cccc(-n2cnnn2)c1,0,0.13337614,19164 -57255,CCC(SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.102863885,21273 -57270,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F,0,0.13360386,19147 -57279,Cc1cccc(NC(=O)c2sc(Cl)nc2C)c1C,0,0.52829146,3082 -57280,Cc1cccc(C)c1NC(=O)c1sc(Cl)nc1C,0,0.43070212,4878 -57290,O=C(NNC(=S)NCc1ccccc1)c1ccc(OC(F)F)cc1,0,0.23588929,11861 -57303,COCCNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.18426338,15218 -57304,O=C(CSc1ncnc2c1cnn2CCO)Nc1cccc(C(F)(F)F)c1,0,0.21489865,13134 -57306,COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC,0,0.20410322,13847 -57317,NS(=O)(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1,0,0.2829575,9455 -57329,O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1,0,0.18251854,15359 -57343,O=C(Cn1cc(Cl)ccc1=O)c1ccc(Cl)cc1,0,0.36641303,6531 -57351,Cc1ccc(C=Nc2cc([N+](=O)[O-])ccc2C)s1,0,0.6022387,2044 -57361,O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Br)c1,0,0.28776285,9266 -57373,CCC(Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)CCC(=O)O,0,0.19311924,14596 -57375,C/C(=N\NC(=O)c1nn(C)cc1Cl)c1ccncc1,0,0.19079104,14763 -57442,COc1cc(Br)c(CCNC(=O)Cc2ccccc2)cc1OC,0,0.20631196,13677 -57479,Cc1cc(C(=O)NNC(=S)NCC(C)C)cs1,0,0.123933814,19832 -57483,Cc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)c(C)c1[N+](=O)[O-],0,0.14444602,18298 -57488,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br,0,0.24273638,11448 -57502,COC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)CC1,0,0.23985662,11619 -57508,CCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1,0,0.33082563,7626 -57513,Cc1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.35806927,6766 -57539,COc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.13521762,19039 -57578,COc1cccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2Cl)c1,0,0.27091357,10002 -57581,COCCNS(=O)(=O)c1cc(C)c(C)cc1C,0,0.276094,9753 -57582,Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F,1,0.5602137,2616 -57586,CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(CC)c(C#N)c(=O)n12,0,0.34277,7245 -57588,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccccc3)c(C#N)c(=O)n12,0,0.6952636,1113 -57611,N/C(Cc1ccccc1Sc1ccccc1)=N\O,0,0.31254256,8313 -57618,Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(C)c1,0,0.37267792,6344 -57625,COc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC,0,0.33300677,7562 -57630,CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC,0,0.5872062,2232 -57636,C=CCn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.118760675,20212 -57642,Cc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12,0,0.5870461,2234 -57643,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCc2ccco2)c1,0,0.12679768,19635 -57645,C/C(=N/O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.57767636,2365 -57652,Cc1cc(N)c(C)c([N+](=O)[O-])c1C,0,0.41809684,5175 -57662,CS(=O)(=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.1580522,17218 -57668,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,0,0.48103032,3844 -57676,CC(=O)Nc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.14399141,18334 -57684,CCCc1ccc(C(C)Nc2ncccc2C#N)cc1,0,0.36425766,6581 -57739,CC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O,0,0.198616,14225 -57749,CC(C)(C)CC(=O)Nc1nn[nH]n1,0,0.08848122,22097 -57766,Cc1ccc(NC(=O)c2cccc(OC(F)F)c2)c(OC(F)F)c1,0,0.3533938,6921 -57778,COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1,0,0.34030864,7313 -57784,O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)c([N+](=O)[O-])c1,1,0.37985355,6133 -57785,Cn1nc(C(=O)NC(C)(C)C)c2ccccc21,0,0.15242411,17671 -57794,CCOC(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.62805295,1760 -57797,Cc1scc(-c2n[nH]c(=S)n2Cc2ccccc2)c1C,0,0.5513466,2751 -57836,CN(C)CCCC(C)(O)C(C)(C)c1ccccc1,0,0.2512109,11000 -57840,CC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1C,0,0.24798836,11162 -57856,O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O,1,0.9388045,26 -57876,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,0,0.54328376,2851 -57878,OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.4708999,4035 -57898,CC(C)NC(=O)C1CC=CCC1C(=O)O,0,0.14778617,18058 -57910,COC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1,0,0.27231875,9941 -57914,Nc1ccc2c(c1)C(=O)Cc1ccccc1S2,0,0.6720202,1303 -57915,C=CCn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.45229593,4376 -57916,CCOc1ccc([N+](=O)[O-])c(N)c1,0,0.27355552,9866 -57956,Fc1ccc(CNCc2ccccc2C(F)(F)F)cc1,0,0.5232612,3163 -57968,CCOc1ccc(NC(=O)CSC2=NCCN2)cc1,0,0.29510272,8964 -57992,C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1,0,0.2303189,12174 -58003,COc1ccc(OC)c(NC(=O)C2CCCCC2)c1,0,0.20238617,13943 -58013,CCCCn1c(-c2ccco2)n[nH]c1=S,0,0.19538188,14440 -58014,CCCc1cc(C(=O)NNC(=S)Nc2cccc(C)c2)cs1,0,0.2679425,10135 -58022,CC(C)(C)CC(=O)NCCCCCCNC(=O)CC(C)(C)C,0,0.07860423,22561 -58109,CN(C)Cc1ccccc1COc1ccccc1,0,0.36815095,6477 -58122,CCCCNC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.3386768,7372 -58134,O=[N+]([O-])c1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1,0,0.33981764,7330 -58138,O=C(Nc1ccc(O)cc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.17235371,16122 -58173,Cc1ccc(C)c(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1,0,0.6470223,1555 -58181,C=CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12,0,0.2566154,10677 -58191,Nc1c(CO)nnn1-c1ccccc1,0,0.16109954,16985 -58192,CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccccc2)c1=O,0,0.24030343,11591 -58194,Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C)c3)nc2)c1,1,0.56406623,2562 -58237,Fc1cccc(C2NN=C(c3ccccc3)S2)c1,0,0.3692963,6436 -58250,CCCCOc1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1,0,0.195337,14443 -58257,COC(=O)c1sc2nc(C)c([N+](=O)[O-])c(C)c2c1N,0,0.7151559,944 -58265,COc1cccc(C=NCC(C)N=Cc2cccc(OC)c2O)c1O,0,0.8440146,219 -58271,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)nc1,0,0.2958731,8930 -58272,Cc1cc(C(F)F)nn1CC(=O)NCc1ccco1,0,0.1421178,18482 -58283,CCOc1ccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1,0,0.40476596,5478 -58310,COc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.6258405,1785 -58321,CC(=O)c1sc(N/N=C\c2ccc(Br)cc2)nc1C,1,0.7321906,811 -58324,CCN(CC)C1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1,1,0.75703293,647 -58329,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,0,0.21689221,12993 -58335,O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1,0,0.24798809,11163 -58347,CC(=O)c1ccc2c(c1)CC(C)C(=O)N2C,0,0.19146626,14724 -58352,CCC(C)(C(=O)Nc1ccccc1C)N(C(=O)CNC(C)=O)c1ccc(C)cc1,0,0.2114736,13370 -58357,CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1,0,0.15044422,17841 -58364,Cc1nn(C)cc1C(=O)Nc1ccccc1Br,0,0.14011912,18632 -58377,COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.15526058,17436 -58386,Cc1ccc(N=C2S/C(=C\c3cn(CC(=O)O)c4ccccc34)C(=O)N2C)cc1,0,0.7478108,706 -58413,Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br,0,0.20475285,13798 -58415,Cc1cc(N2CCCCC2)nc(N)n1,0,0.2628678,10360 -58421,CCN(CC)C(=O)Oc1cc(=O)n(C)c2ccccc12,0,0.15811597,17214 -58437,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1,0,0.19915484,14177 -58449,COCc1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)ccc1OC,0,0.54258215,2864 -58523,CCCNC(=O)c1cc2ccccc2c(=O)o1,0,0.1698617,16320 -58602,CCCc1cc(C(=O)OC)c2ccccc2n1,0,0.24058759,11573 -58636,Nc1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1,0,0.17899558,15607 -58643,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1[N+](=O)[O-],0,0.5873084,2230 -58651,CCOC(=O)c1cn(Cc2ccc(C)cc2)nn1,0,0.28696454,9303 -58677,CCC(=O)CCC(=O)c1ccc2ccccc2c1,0,0.3446926,7176 -58716,CNC(=O)OCCc1nccn1C,0,0.15007922,17867 -58723,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2Cl)CC1,0,0.15652238,17341 -58724,CCCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.31952822,8032 -58745,Cc1c(NC(=O)c2ccccc2)cccc1[N+](=O)[O-],0,0.2792682,9603 -58775,Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1Cl,0,0.23166825,12091 -58785,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O,1,0.924672,36 -58788,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,0,0.28001544,9563 -58799,Cc1cccc2nc(CSc3nc4ccccc4o3)cn12,0,0.49570075,3578 -58847,CSC(=N/N=C(\N)c1cnccn1)SC,0,0.18092367,15464 -58880,CSc1cnc2c(=O)n(C)c(=O)[nH]c2n1,0,0.24183449,11501 -58885,CCCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.7835235,480 -58917,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1cccs1,0,0.35379183,6913 -58961,CN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.123755395,19845 -58971,CS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.31768104,8107 -58977,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.18033113,15504 -58985,CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.3268097,7767 -58990,C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br,1,0.73166096,817 -59015,Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-],0,0.12021578,20104 -59036,CCCOc1ccc(C(C)=O)cc1CN1CCOCC1,0,0.22642964,12383 -59044,CC1=NN(C(=O)Cn2ccc([N+](=O)[O-])n2)C(O)(C(F)(F)F)C1,0,0.23255648,12039 -59046,CC(/C=C/c1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Cl,0,0.38720986,5939 -59053,Cc1nn(C)c(C)c1/C=C(\C#N)C(N)=O,0,0.33770603,7409 -59061,CC1=NN(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C(O)(C(F)(F)F)C1,0,0.54720426,2801 -59091,CSc1nc(-c2ccc(F)cc2)cc(=O)[nH]1,0,0.3466594,7127 -59109,CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.2989202,8811 -59113,CCn1c2c(c(C)cc1=O)C(=O)CC(C)(C)C2,0,0.19137149,14726 -59131,CCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1,0,0.41511962,5252 -59142,Cc1cccc(OP(=O)(Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2cccc(C)c2)c1,0,0.289173,9218 -59164,COc1ccc(CNC(=O)c2ccccc2C(=O)O)cc1,0,0.08778055,22129 -59171,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.12317826,19890 -59182,Cc1ccc(Sc2c(O)c3ccccc3n(C)c2=O)cc1,0,0.6541198,1475 -59184,Cn1c(=O)c(Oc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.6820469,1202 -59193,Cc1ccc(N2CCN(c3ccc(NC(=O)CCC(=O)O)cc3)CC2)cc1,0,0.1669275,16541 -59204,CSc1ccc(/C=N/NC(=O)c2sccc2C)cc1,0,0.45421097,4336 -59239,Cc1nn(C)c(C)c1CN(C)C(=O)C1(C)CC1(Br)Br,0,0.1774391,15738 -59255,CCc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,0,0.2517606,10966 -59303,O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1,0,0.48983198,3681 -59314,CC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.15280043,17631 -59317,CC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)cc1,0,0.2984094,8835 -59323,CC(C)(C)c1n[nH]c2c1CCCC2,0,0.18867065,14915 -59331,O=C(Nc1ccccc1)c1cnc2ccccc2n1,0,0.34414378,7191 -59348,O=C(O)c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.1852564,15147 -59350,COc1cc(O)c2c(c1)COC2=O,0,0.27218592,9948 -59352,COc1nc(Cl)cn(-c2ccc(Cl)cc2)c1=O,0,0.47572833,3955 -59354,CCCC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.15280043,17632 -59361,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.1748349,15912 -59385,Cc1ccccc1OCCSc1nc(N(C)C)nc(N(C)C)n1,0,0.33006194,7652 -59392,O=C(O)[C@H](CSCc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.18284689,15328 -59397,CC1Nc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N(C)C1C,0,0.22020894,12752 -59440,CCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.077047326,22612 -59448,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O,0,0.19084448,14761 -59454,Cn1c(CSCc2ccc(Cl)c(Cl)c2)n[nH]c1=S,0,0.4233789,5064 -59465,CCSc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1,0,0.4249641,5015 -59471,Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1,0,0.1628003,16855 -59491,CC(=O)c1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.18701416,15027 -59498,O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.45402688,4340 -59515,COc1ccc(NC(=S)NCCc2ccc(F)cc2)c(OC)c1,0,0.4342819,4798 -59523,CC/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.123899445,19833 -59533,CC(C)CNC(=O)C(=O)NN=C1CCCCCC1,0,0.18077166,15477 -59535,O=[N+]([O-])C(=C1Nc2ccccc2N1)/C(Cl)=C(/Cl)Br,0,0.46549267,4141 -59552,C=CCCCCc1nc2ccccc2c(=O)n1N,0,0.29352263,9031 -59590,COc1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1,0,0.3056187,8553 -59596,Cc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1C,0,0.27428806,9837 -59598,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1,0,0.22253132,12607 -59607,COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1OC,0,0.7778623,506 -59621,COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1,1,0.28845817,9243 -59626,COc1ccc2c3c(c(=O)oc2c1OCC(=O)O)CCCC3,0,0.21670724,13008 -59649,Cc1cc(C(=O)N/N=C/c2sccc2C)no1,0,0.46063018,4217 -59658,Brc1ccc(CNCc2cccs2)cc1,0,0.32333577,7894 -59661,COC(=O)NNC(=O)/C=C/c1ccccc1,0,0.3707259,6394 -59689,CC/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,0,0.35121045,6991 -59700,Cc1ccc(SCCC(=O)NC(C(C)C)C(C)C)cc1,0,0.15614021,17371 -59706,O=C(Nc1ncn[nH]1)c1ccccc1Br,0,0.20701997,13635 -59725,C=CCc1cccc(C=Nc2ccc(C)cc2Br)c1O,0,0.70166,1059 -59727,O=C(O)c1cc(Br)ccc1NN=C1CCCCC1,0,0.15879324,17152 -59728,CCn1cc(/C=N\NC(=O)c2ccc(F)cc2)cn1,0,0.26059434,10473 -59734,CNC(=O)c1ccc2c(c1)nnn2C,0,0.14140674,18536 -59765,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.31868923,8067 -59771,CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1,0,0.48275146,3817 -59776,COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.21511604,13116 -59788,CSc1cc(N2CCOCC2)nc(-c2ccccc2Cl)n1,0,0.40099338,5569 -59810,Cc1ccc(NC(=O)CC(C(=O)O)c2ccccc2)cc1,0,0.22208482,12634 -59814,Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C)c1,0,0.3397969,7332 -59815,Cc1cc(Cl)ccc1NC(=O)CCC(=O)O,0,0.1221594,19963 -59820,Cc1ccc(O)c(N=Cc2ccc(C)s2)c1,0,0.61690986,1871 -59848,O=C(COc1ccc(Br)cc1)N(Cc1ccccc1)c1ccccn1,0,0.344873,7172 -59897,Cc1cc(OCC(=O)N(C(C)C)C(C)C)cc(C)c1Br,0,0.31916538,8048 -59898,CCCCNC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.12036621,20091 -59915,COc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.10183462,21350 -59919,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.070978634,22814 -59946,O=C(Nc1ccc(Oc2cccnc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.27818805,9650 -59961,Cc1cccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.2102844,13434 -59970,O=[N+]([O-])c1ccc(Sc2ccccc2)nc1,0,0.3201637,8006 -59994,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,0,0.26365557,10323 -60008,CCC(C(=O)NCCCc1ccccc1)c1ccccc1,0,0.3627623,6625 -60012,COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1OC,0,0.22955917,12207 -60021,CCOc1ccccc1OCCN1CCC(Cc2ccccc2)CC1,0,0.3877991,5921 -60025,O=C(CCC1CCCCC1)NCc1ccc(F)cc1,0,0.17085436,16241 -60044,Cc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1,0,0.53777933,2934 -60057,O=C(Cc1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.18377614,15254 -60063,Cc1cccc(NC(=S)NCCN2CCOCC2)c1C,0,0.23349495,11996 -60078,COc1ccc(OC)c(NC(=S)NCCN2CCOCC2)c1,0,0.20082384,14063 -60085,Cc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1,0,0.36098653,6678 -60092,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1,0,0.1142925,20495 -60097,COCCNc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12,0,0.40737298,5424 -60102,CCOC(=O)c1cnn(C(=O)c2ccccc2)c1N,0,0.12824172,19512 -60114,COc1ccc(NC(=S)NCc2cccs2)c(OC)c1,0,0.17860818,15634 -60124,CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.32207602,7938 -60129,COC(=O)c1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1,0,0.5287579,3076 -60143,O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl,0,0.21845861,12876 -60145,CCOc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.29421207,8995 -60164,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1,0,0.26584178,10228 -60165,S=C(NCc1ccncc1)Nc1cccc(Cl)c1,0,0.22961634,12205 -60176,Cc1cccc(NC(=S)N2CCOCC2)c1C,0,0.12540302,19729 -60201,COc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1,0,0.20823912,13556 -60205,Cc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1,0,0.30401346,8607 -60207,COCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.1977665,14287 -60209,C=CCSc1ncnc2sc(C)c(C)c12,0,0.27239037,9936 -60212,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1,0,0.09011305,22012 -60213,S=C(NCCc1ccccc1)NCc1ccccc1Cl,0,0.30050173,8750 -60214,Cc1cccc(NC(=S)NCCO)c1C,0,0.22561094,12429 -60219,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.19429074,14508 -60230,CCC1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1,0,0.5550056,2691 -60231,CC(C)(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.2892676,9214 -60249,Cc1ccc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.1687857,16396 -60267,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(O)c(C)c2=O)cc1,0,0.4931268,3624 -60275,Cc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12428109,19807 -60288,COc1cc(NC(=S)NCc2cccs2)cc(OC)c1,0,0.29162434,9105 -60311,O=Cc1cccn1Cc1ccccc1[N+](=O)[O-],0,0.34878406,7066 -60313,CN(CC(O)COc1c(F)cc(Br)cc1F)C1CCCCC1,0,0.23760353,11763 -60331,CCOc1cccc(OCCOCCNC(C)(C)C)c1,0,0.23116434,12127 -60349,CCCCN(CCCC)C(=S)NC(=O)C(C)(C)C,0,0.17475328,15927 -60362,COc1ccc(NC(=O)c2cc(Br)ccc2Cl)c(OC)c1,0,0.53873557,2918 -60370,CC(C)(C)c1ccc(OCCNC(=S)NC(=O)c2cccnc2)cc1,0,0.3354502,7488 -60375,N/C(=N\OC(=O)CC1CCCCC1)c1ccccc1,0,0.114414856,20493 -60376,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccco1,0,0.16897556,16382 -60389,CC(C)(C)SCCNC(=O)Nc1ccccc1,0,0.12372736,19850 -60396,O=C(Nc1ccccc1F)C1CC1c1ccccc1,0,0.23762922,11759 -60398,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.3138927,8250 -60402,COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.14471938,18280 -60411,Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)ccc1[N+](=O)[O-],0,0.49937767,3522 -60413,O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.59729105,2112 -60417,COc1ccccc1N1CCN(C2CCN(C(=O)c3cccc(F)c3)CC2)CC1,0,0.27516225,9798 -60426,CCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.2935889,9027 -60454,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CC(C)(C)CC2=O,0,0.18310031,15306 -60470,COC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.18112092,15454 -60472,COc1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.20966287,13474 -60477,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.16691883,16542 -60489,Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O,0,0.2773595,9688 -60507,CCCN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.59562004,2132 -60517,CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1,0,0.37982085,6134 -60520,CNC(=O)C(=O)Nc1c(C)cc(C)cc1C,0,0.19472568,14483 -60521,CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)C(=O)NCCO,0,0.33054325,7639 -60523,CCc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.35381022,6911 -60525,Cc1ccccc1NC(=S)N1CCCC1,0,0.1607948,17003 -60540,CC(C)(C)c1ccc(OCCCNCc2ccccc2)cc1,1,0.68843204,1165 -60552,Cc1cc(C)n(-c2ccc(C)c(Cl)c2)n1,0,0.47754788,3919 -60554,Cc1cc(Cl)ccc1NC(=S)NCc1ccco1,0,0.29930374,8799 -60563,CCNC(=S)Nc1ccc(Cl)cc1,0,0.2598754,10506 -60565,COc1ccc(-c2cn3cccnc3n2)cc1Br,0,0.3184943,8075 -60578,Cc1cc(C)cc(NC(=S)N2CCN(CCO)CC2)c1,0,0.23070735,12157 -60585,COc1ccccc1NC(=S)NCc1cccnc1,0,0.1643527,16743 -60593,Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.16634314,16588 -60626,COCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17478164,15920 -60666,CC1CC(C)CN(CCCOc2ccccc2[N+](=O)[O-])C1,0,0.33861634,7375 -60707,Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1,0,0.6867016,1173 -60709,CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,0,0.39497647,5731 -60712,Cc1cc(Cl)ccc1OCC(=O)NCCCn1ccnc1,0,0.26340437,10338 -60723,O=C(NC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.15233679,17680 -60771,CCC(C)NCCCOc1ccc([N+](=O)[O-])cc1,0,0.17686135,15782 -60789,Cc1c(NC(=O)c2ccc(Cl)s2)c(=O)n(-c2ccccc2)n1C,0,0.32005247,8009 -60803,Cc1ccc(OCCN(C)C)c([N+](=O)[O-])c1,0,0.21939632,12809 -60806,CC(C)OC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1,0,0.20723616,13614 -60812,COc1ccc(/C=C/C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.58274525,2295 -60853,COC(=O)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.30270335,8667 -60855,CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.161795,16939 -60865,CC(C)CC(=O)N1CC(C)N(C(=O)CC(C)C)CC1C,0,0.15539628,17425 -60866,Cc1cc(C)c(C)c(OCCCN(C)C)c1,0,0.30170077,8703 -60880,O=C(OCC(=O)c1ccccc1Cl)c1cnccn1,0,0.14881453,17966 -60886,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc(F)cc1,0,0.28152412,9512 -60890,COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.62957215,1736 -60897,CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.102274805,21315 -60902,CCCCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.33343,7553 -60935,Cc1ccccc1C(=O)NCCCCc1ccccc1,0,0.24549927,11283 -60941,NS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.31387225,8252 -60956,COc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1OCc1cccc(C(=O)O)c1,0,0.7744058,538 -60959,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3Cl)C2=O)cc1,0,0.2931363,9049 -60964,CCOC(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)nc1C,0,0.73349994,801 -60970,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cc(C)cs1,0,0.2940587,9001 -60977,COc1ccc2cc(C(C)=O)c(=O)oc2c1,0,0.22246428,12611 -60984,CCCCN(CC)C(=O)Cc1ccc(Br)cc1,0,0.15514654,17447 -60985,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.17393431,15994 -60997,CC(C)CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,0,0.19016579,14802 -60999,CCCCc1c(C)nc(Nc2ccc(OC)cc2)[nH]c1=O,0,0.3311816,7608 -61006,NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1,0,0.522791,3169 -61009,Cc1cc(C)c(NC(=O)CSc2nccn2C)c(C)c1,0,0.11641416,20371 -61013,O=C(Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.21097058,13399 -61018,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cccc(Cl)c1,0,0.2370336,11800 -61024,Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C(=O)N(C)C,0,0.49953493,3518 -61035,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,0,0.5250338,3138 -61046,CSc1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O,0,0.20537952,13750 -61051,Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1,0,0.5635545,2570 -61057,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.45334387,4360 -61061,C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1,0,0.17414133,15976 -61070,CCC(C(=O)Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.123753704,19846 -61074,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1,0,0.6467745,1561 -61098,CN(c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.27089247,10003 -61119,COc1ccc(OC)c(C(C)NC(=O)c2ccc(Br)cc2)c1,0,0.35658675,6823 -61121,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1,0,0.331825,7587 -61126,COc1cc(OC)c(/C=N/n2c(C)nnc2C)c(OC)c1,1,0.35846883,6757 -61130,OCCNC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.314131,8241 -61140,Cc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1,0,0.21136293,13376 -61169,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1Cl,0,0.64459604,1576 -61185,C=CCOc1ccc2oc(=O)cc(C)c2c1,0,0.2946416,8977 -61197,N/C(=N\OC(=O)/C=C/c1ccc(Br)cc1)c1ccccn1,0,0.3191315,8050 -61205,CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1,0,0.16261816,16868 -61208,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccncc2)cc1,0,0.10497378,21142 -61256,COc1ccc(N=C(C)C2=C(O)c3ccccc3C2=O)cc1,0,0.75028354,694 -61259,Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C,0,0.7503971,693 -61276,COc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OC,0,0.177818,15698 -61294,COC(=O)c1ccc(OCC(=O)c2cccc(OC)c2)cc1,0,0.23297366,12018 -61332,CCCCN(CCCC)CC(O)COc1ccccc1Br,0,0.33904234,7355 -61339,COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(C)C3=O)c2C)cc1,0,0.80014193,406 -61353,COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1,0,0.2210387,12695 -61414,COc1ncccc1-c1nnn(-c2ccc(F)cc2)n1,0,0.23607181,11852 -61434,CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CO)NC(=O)OC(C)(C)C)nn1,0,0.0658207,22964 -61435,CC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCO)nn1,0,0.10454138,21169 -61441,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.20152317,14004 -61449,CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.37288752,6337 -61467,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1,0,0.22159186,12664 -61480,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)O,0,0.4871989,3734 -61496,CC(C)(C)OC(=O)CC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.18763223,14981 -61499,Clc1ncccc1-c1nnn(-c2ccccc2)n1,0,0.19835389,14250 -61538,Fc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1,0,0.23109795,12129 -61539,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCCCC(=O)O,0,0.30142048,8714 -61554,Fc1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.20357549,13878 -61565,O=C(CSc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.17758761,15719 -61574,CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.23442212,11942 -61578,N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1,0,0.10734268,20983 -61579,C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.2997169,8784 -61616,C[C@H]1CC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.2448977,11320 -61626,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CO)NC(=O)OC(C)(C)C)nn1,0,0.07294336,22759 -61635,CCC(C)[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1,0,0.10883974,20889 -61650,Cc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1,0,0.24563168,11275 -61659,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.23295508,12022 -61677,CCC/C=C(\CCC)C(NC(=O)Cc1ccccc1)c1ccc(C(=O)OC)cc1,0,0.32088724,7983 -61679,COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.18664904,15047 -61704,CC(C)(C)OC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)o1,0,0.080371566,22488 -61737,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.17769656,15710 -61739,CC(C)(C)c1oc(C(=O)O)cc1CN1CCOCC1,0,0.18624644,15075 -61757,O=C(c1cccc(Br)c1)n1cc(-c2ccc(Cl)nn2)c2ccccc21,0,0.65548134,1467 -61760,Cc1ccc(NNC(N)=S)cc1Cl,0,0.24269666,11451 -61793,Fc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1,0.2914219,9114 -61802,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.537429,2940 -61813,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)cc1,0,0.1697024,16327 -61830,CN(C)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.14188027,18496 -61832,CN(C)/C=C/C1=C([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.5270719,3103 -61837,O=C(O)CC(NCc1ccco1)C(=O)Nc1cccc(O)c1,0,0.11912545,20184 -61852,CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.23473442,11927 -61887,COc1cccc(C2(O)CCN(C(=O)C(C)C)CC2)c1,0,0.23263031,12035 -61923,O=c1c2nnn(-c3ccccc3)c2ncn1C/C=C/c1ccccc1,0,0.41357255,5289 -61942,CN1CCN(c2nc3ccccc3o2)CC1,0,0.2538135,10843 -61953,O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.3431836,7228 -61963,CCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N,0,0.376129,6253 -61999,CCCn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.3126769,8309 -62003,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.18224013,15381 -62033,CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1,0,0.19014163,14804 -62043,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1C,0,0.38041893,6116 -62057,Cc1nnc2ccc(-c3cccc(NS(C)(=O)=O)c3)nn12,0,0.21687046,12997 -62059,COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1OC,0,0.32128102,7961 -62066,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.26048437,10479 -62077,O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1,0,0.7276813,846 -62084,COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1,0,0.43976617,4666 -62089,CCOC(=O)c1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.29060525,9159 -62112,COc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1,0,0.58878,2215 -62114,COc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.48213118,3825 -62116,Cc1nnc(SCC(=O)Nc2nccs2)n(N)c1=O,0,0.09221953,21892 -62129,COc1ccc(CC(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1OC,0,0.40249696,5534 -62130,O=C(O)CNc1ccccc1C(=O)O,0,0.09469508,21768 -62145,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1,0,0.26276526,10368 -62150,CC(C)Sc1nnc(NC(=O)c2ccco2)s1,0,0.21197507,13334 -62155,O=C(COc1ccccc1)NCc1n[nH]c(=S)n1-c1ccccc1,0,0.22386232,12524 -62164,CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.15598574,17381 -62175,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(Cl)cc2)no1,0,0.24470358,11337 -62181,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2[nH]ncc12,0,0.45633215,4305 -62185,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.43680033,4739 -62192,CC(=O)Nc1nc2ccccc2[nH]1,0,0.28420752,9413 -62203,O=C1NC(=Nc2ccc(F)cc2)CS1,0,0.26415285,10304 -62239,Cn1cnc([N+](=O)[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.39325106,5783 -62254,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.21105224,13390 -62256,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3058086,8549 -62282,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23287784,12027 -62289,CN1CCN(C(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCCCCO)O2)CC1,0,0.16174406,16943 -62292,CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.6226776,1813 -62306,O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc2ccccc2nc1Cl,0,0.55599505,2677 -62339,CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.4941257,3610 -62352,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2Cl)c1C,0,0.9311097,34 -62353,COc1cc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)ccc1O,0,0.86243284,166 -62360,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1,0,0.80439883,387 -62369,O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1,1,0.87125736,144 -62372,CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4C)c(=O)c3cc2CO1,0,0.43269444,4834 -62386,Nc1ncc(N=Nc2cc(C(=O)O)ccc2Cl)s1,0,0.33209413,7581 -62424,CC(OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)NC(N)=O,0,0.17535304,15873 -62439,Cc1ccc2c(=O)[nH]c(Cc3ccccc3C(=O)O)nc2c1,0,0.25369468,10851 -62466,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1,0,0.46044165,4222 -62484,O=C(c1cccc(Cl)c1)C1CCCN(C(=O)c2ccoc2)C1,0,0.17427734,15960 -62515,COc1ccc2cc(C3NC(=O)c4ccccc4N3)c(Cl)nc2c1,0,0.8127659,339 -62548,CC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.09502368,21750 -62552,CC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.49988905,3514 -62555,CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(C)[nH]c1=O,0,0.2382703,11724 -62566,COc1cccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c1,0,0.2036529,13874 -62578,Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1,0,0.4954709,3587 -62584,O=C(O)CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.24489832,11318 -62585,Cc1ccn(-c2cc(O)c(-n3ccc(C)n3)cc2O)n1,0,0.35810927,6765 -62587,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccccc3F)n2)o1,0,0.14195567,18494 -62591,COc1ccc(/C=C/CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.15046832,17839 -62647,Cc1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)o1,0,0.58124804,2316 -62675,CCC(C)CN1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.29324144,9044 -62689,COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1OC,0,0.45401552,4342 -62691,COc1cccc(CC2(CO)CCCN(Cc3cn[nH]c3-c3cc(C)ccc3C)C2)c1,0,0.6893466,1154 -62721,COc1ccccc1NC(=O)CCC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.15730365,17265 -62727,CCCOC1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.12353931,19865 -62738,CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO,0,0.26609987,10215 -62761,CN(C)C(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,1,0.27694827,9707 -62777,COC(=O)C1C(O)=C(C=Nc2ccccc2)C(=O)CC1(C)C,0,0.18380362,15253 -62787,Cc1cccc(C)c1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O,1,0.16571236,16647 -62789,Oc1ccc(-c2nncn2-c2ccccc2)cc1,0,0.3548195,6885 -62804,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.15452267,17495 -62808,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1,0,0.39975047,5608 -62813,C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1cccc([N+](=O)[O-])c1,0,0.54629195,2811 -62814,O=C(NCc1ccccc1)C1c2ccccc2Oc2ccccc21,0,0.55750495,2657 -62815,Cc1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.24550681,11282 -62823,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1,0,0.7262609,855 -62825,Cc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1C,0,0.7069938,1016 -62828,COc1ccccc1CNC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.11286478,20586 -62835,COc1ccc(C2(C(=O)Nc3ccc(C)c(C)c3)CCOCC2)cc1,0,0.3059547,8546 -62851,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.21827488,12893 -62860,O=C(N/C(=C\c1ccccc1Cl)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1779177,15684 -62873,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.34702042,7114 -62876,COCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.23754944,11767 -62903,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccccc1)S(C)(=O)=O,0,0.17373848,16010 -62921,COCCCNC(=S)NNC(=O)c1cc(Cl)c(O)c(Cl)c1,0,0.22619686,12400 -62935,O=[N+]([O-])c1ccccc1N(CC1CO1)S(=O)(=O)c1ccccc1,0,0.2812254,9524 -62939,O=C(Cn1c(O)c(N=NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1,0,0.29442728,8988 -62940,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccnc1,0,0.5804249,2329 -62948,C/C(=N/NC(=O)c1ccccc1)C(=O)O,0,0.13712792,18904 -62958,COc1ccc(N2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1,0,0.24900116,11113 -62963,COc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,0,0.2919823,9091 -62965,CCCNC(=O)/C=C/C(=O)O,0,0.14560504,18216 -62979,O=C(CN1CCC(C(=O)c2cccc(Cl)c2)CC1)Nc1cccc(C(=O)O)c1,0,0.17854998,15638 -62988,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3)sc2c1,0,0.3742461,6297 -62991,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C,0,0.36491045,6568 -62995,COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1,0,0.38362223,6035 -63001,O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.28916144,9219 -63026,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.43868145,4698 -63031,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,1,0.4797518,3874 -63039,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccccc1Br,0,0.36585677,6544 -63097,CCN1CC2([N+](=O)[O-])CC=C(Cl)C([N+](=O)[O-])(C1)C2,0,0.25636873,10687 -63099,NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0,0.68257934,1199 -63121,CC(=O)c1ccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1,0,0.2646852,10283 -63125,COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-],0,0.24223223,11478 -63142,CN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1,0,0.17419788,15969 -63150,Cc1cnnn1-c1cccc([N+](=O)[O-])c1,0,0.21103463,13393 -63151,CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)cc(C)c1)C2,0,0.27731362,9693 -63153,O=C1CCC([N+](=O)[O-])C(c2cc3c(cc2Cl)OCO3)N1,0,0.21940257,12808 -63174,CCN(CC)CCC(C)OC(=O)c1ccc(O)cc1O,0,0.2387078,11703 -63179,N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)O,0,0.72214687,891 -63218,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.124167964,19816 -63221,N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCCC1,0,0.26552814,10243 -63222,N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1,0,0.19896708,14192 -63262,Cc1cccc(NC(=S)Nn2cnnc2)c1C,0,0.20210144,13963 -63287,Cc1cc(C)c(C(=O)Nc2cccc(F)c2)c(Cl)n1,0,0.48320773,3813 -63289,COc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1,0,0.13636236,18958 -63299,CCOc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1OCC,0,0.45691058,4296 -63310,O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1,0,0.46546358,4142 -63333,CSCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.18740521,14999 -63338,CCOC(=O)Cc1nnc(Nc2cc(C)ccc2C)c2ccccc12,0,0.40266916,5531 -63348,CNC(=S)NCCc1c[nH]c2ccc(OC)cc12,0,0.21681248,13000 -63375,NCCOc1ccc(C2CCCCC2)cc1,0,0.256521,10681 -63377,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1,0,0.21931882,12815 -63396,Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N,0,0.36874714,6454 -63409,COCCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.16045687,17027 -63414,Cn1/c(=N\NC(=O)c2ccccc2Cl)sc2ccccc21,0,0.486829,3739 -63436,COc1cc(/C=N/NC(N)=O)cc([N+](=O)[O-])c1O,0,0.38064414,6110 -63448,Nc1ccc2c(c1)Oc1ccccc1C=C2,0,0.5463217,2810 -63489,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O,0,0.26969883,10060 -63513,COc1ccccc1-n1nc(C)c(-c2ccccc2)c1N,0,0.5910222,2189 -63545,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.14964703,17893 -63548,CC1(C)CC(=O)/C(=C(\O)CCCN2C(=O)c3ccccc3C2=O)C(=NCCO)C1,0,0.17141479,16203 -63554,Cc1cccc(NC(=O)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.18703163,15023 -63561,C/C(=N\NC(=O)C(=O)N/N=C(\C)c1cccc(O)c1)c1cccc(O)c1,0,0.30627877,8536 -63562,CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OC(=O)c1ccccc1,0,0.54780036,2796 -63568,NS(=O)(=O)c1ccc(N2CCNCC2)cc1,0,0.17053449,16267 -63650,CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1,0,0.11360033,20538 -63697,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)CCn2cccn2)CC1,0,0.22776051,12314 -63753,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2F)n1C,0,0.44563824,4528 -63756,CCCN(CCC)c1nc(C#N)nc(N(CCC)CCC)n1,0,0.38081887,6106 -63770,COC(CN(C)C(C(=O)NC1CCCCC1)c1ccccc1)OC,0,0.18466692,15195 -63774,CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1,0,0.4483262,4469 -63775,CC(C)N(CCc1ccncc1)C(=S)Nc1ccc(F)c(Cl)c1,0,0.33608007,7464 -63795,Brc1cccc2sc(N3CCCC3)nc12,0,0.41796952,5180 -63800,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.3600857,6700 -63816,COc1cccc(-c2cc(C(=O)N3N=C(C)CC3(O)C(F)F)c3ccccc3n2)c1,0,0.7671817,573 -63832,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.29183495,9094 -63833,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1,1,0.751865,681 -63838,Cc1ccc(S(=O)(=O)c2nc(NN(C)C)sc2Cl)cc1,0,0.37288058,6338 -63855,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CCCn2cccn2)CC1,0,0.27994436,9568 -63856,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccccc2)cs1,0,0.44149444,4627 -63869,NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.56354696,2571 -63880,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCCCC2)n1,0,0.33799252,7401 -63890,CCOC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C,0,0.31708837,8131 -63923,Cc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.4087458,5385 -63935,CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccccc2Cl)C1,0,0.28294143,9456 -63940,CCOC(=O)c1nc(Nc2ccccc2C)c2ccccc2n1,0,0.517326,3249 -63942,CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccc(F)cc2)o1,0,0.23563035,11879 -63943,Cc1ccccc1OCCCc1c(C)n[nH]c1C,0,0.30503398,8578 -63948,CCOc1ccc(OCC)c(NC(=O)CCSCCc2ccccn2)c1,0,0.17474724,15928 -63965,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.09882525,21531 -63989,CCN(CCN(C)C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O,0,0.50500584,3427 -64015,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.22040951,12733 -64030,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(C)C)cc1,0,0.23872176,11700 -64048,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)c(OC)c1,0,0.6703072,1324 -64050,CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2cccnc2)c1,0,0.35803705,6768 -64063,CN(C)CCNc1cc(-c2ccncc2)nc2ccccc12,0,0.42336002,5065 -64069,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1OC,0,0.13753037,18869 -64085,S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1,0,0.27214372,9950 -64131,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.08400353,22318 -64157,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(Cl)cc2)cc1,0,0.79024327,455 -64173,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1c(C)n[nH]c1C,0,0.108269215,20928 -64196,CSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.15287519,17627 -64200,CN(C)CCNC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.25776494,10621 -64242,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)c(OC)c1,0,0.13396493,19120 -64244,COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C,0,0.5460783,2814 -64249,CC(C)CCN1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO,0,0.31665665,8148 -64260,O=C(O)Cn1ncc2ccccc2c1=O,0,0.12762786,19563 -64302,Cc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.6192933,1851 -64308,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.10660752,21031 -64335,CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.17560767,15855 -64344,COc1ccc(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.3783149,6178 -64354,COC(=O)c1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.27687195,9710 -64361,CCCN(C(=O)c1ccco1)c1nnc(-c2ccccc2C)s1,0,0.34615046,7141 -64388,CNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,0,0.4498434,4433 -64397,O=C(O)c1ccccc1SCc1cn2cc(Cl)ccc2n1,0,0.28003356,9561 -64427,Cc1ccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cn1,0,0.44461432,4549 -64450,O=C(CC1SCCNC1=O)Nc1ccc(F)c(Cl)c1,0,0.11988241,20123 -64473,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1,0,0.1476906,18064 -64481,CCC(=O)Nc1cc(C)c(OC)c(C)c1,0,0.19360812,14556 -64486,Cc1cccc(C2=N/C(=C/c3cccs3)C(=O)O2)c1,0,0.5081809,3380 -64496,CCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S,0,0.3238706,7879 -64499,O=C(Nc1cccc(F)c1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.27842352,9637 -64521,Cc1ccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)cc1,0,0.56935334,2490 -64534,COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(OC)c1,0,0.44022626,4658 -64563,Cc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.17631763,15820 -64573,COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.6996838,1084 -64578,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(O)c3)N3CCC[C@@]23C1=O,0,0.32446408,7856 -64583,CC(Oc1ccc(Br)cc1)C(=O)NCc1ccccn1,0,0.121836774,19976 -64595,CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.5138629,3289 -64599,Cc1cccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)c1,0,0.34957728,7043 -64602,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CO)(CC3CCCCO3)CC2)cc1,0,0.29158822,9106 -64620,CCc1ccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)cc1,0,0.47185314,4011 -64643,CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.23861222,11712 -64670,CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.13681085,18922 -64681,CCOC(=O)N/N=C(/C)c1cccc(-n2cnnn2)c1,0,0.16547893,16665 -64707,Cc1ccc(C)c(Nc2nc(N)c3ccccc3n2)c1,0,0.6589729,1429 -64710,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(O)cc1,0,0.46528435,4144 -64712,CCC(=O)Nc1cc2[nH]c(=O)cc(C)c2cc1C,1,0.24709685,11217 -64713,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.14413612,18319 -64720,O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.77613133,515 -64725,COc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1,0,0.08296068,22370 -64731,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3Br)c2)CC1,0,0.16515437,16683 -64740,CCN(CC)c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.544425,2827 -64741,S=C(NCCc1ccncc1)Nc1ccccc1,0,0.2371445,11795 -64797,COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1C,0,0.3942823,5753 -64798,COC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.10967102,20824 -64827,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.31178236,8340 -64841,CCC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,0,0.13164352,19278 -64851,CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.25799078,10606 -64853,Cc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.19583432,14417 -64858,S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1ccccn1,0,0.40041766,5582 -64867,CCCCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.17930505,15579 -64878,CC(C)OCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.34087247,7294 -64897,C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S,0,0.1400009,18639 -64912,O=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2244522,12493 -64923,CCCN1C(=O)c2cc(C(=O)Nc3ccccc3C)ccc2C1Nc1ccccc1C,0,0.52075666,3208 -64957,Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccco3)on2)cn1,0,0.5386276,2920 -64983,COC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2,0,0.19719714,14329 -64986,CCCN1CNC(=S)N(c2ccccc2C)C1,0,0.25106806,11013 -64988,COc1ccc(NC(=O)O/N=C/c2ccncc2)cc1,0,0.20272136,13924 -64991,CCOC(=O)N/N=C(\C)c1cccs1,0,0.25319427,10877 -65001,Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-],0,0.6414253,1617 -65006,Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.24312475,11422 -65007,CC(C)c1onc(C(=O)Nc2cccnc2Cl)c1[N+](=O)[O-],0,0.32397455,7873 -65017,COc1ccc(-c2cc(CCCC(=O)NCCc3ccccc3)no2)cc1,0,0.26881313,10105 -65020,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)c1OC,0,0.051959094,23204 -65030,CCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.33935636,7345 -65056,CC(C)Oc1ccc(C(=O)NC2=NCCS2)cc1,0,0.20434342,13830 -65059,COCCNC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.13347897,19155 -65066,COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC,0,0.36224377,6643 -65068,CCCSc1nnc(NC(=O)c2ccco2)s1,0,0.18987101,14824 -65089,CC(C)CNC(=O)CC(c1ccccc1)c1ccccc1,0,0.3133091,8288 -65094,CCC1CCCCN1C(=O)c1sc2ncnc(N(CC)CC)c2c1C,0,0.3164674,8159 -65095,Cc1nn(C)c(C)c1NC(=O)c1ccc(Br)o1,0,0.15077086,17812 -65096,CCOc1cc(/C=C(\C#N)C(=O)NCc2cccnc2)ccc1O,0,0.6342346,1680 -65098,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.32702002,7760 -65105,COc1ccccc1Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.44403386,4562 -65155,C=CCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.12584835,19695 -65174,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.21277931,13286 -65190,CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC,0,0.3881143,5910 -65194,Cc1cc(F)c(F)c(C(=O)N2CCC(C)CC2)c1Cl,0,0.1947875,14477 -65207,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccco3)on2)c1C,0,0.6297882,1734 -65223,Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1,0,0.19687028,14345 -65238,O=C(O)c1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.27598497,9762 -65250,CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1,0,0.22540744,12440 -65251,CCCCN(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1,0,0.15445179,17501 -65259,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11633957,20373 -65282,CC(C)c1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1,0,0.1932111,14587 -65284,Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)cn1,0,0.25007004,11059 -65299,C/C(Cl)=C\Cn1c(O)c(N=NC(N)=S)c2ccccc21,0,0.42177632,5091 -65313,COc1cc(C#N)c(NC(=O)CN2CCN(CCO)CC2)cc1OC,0,0.21163763,13362 -65315,Cc1ccc(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1,0,0.17513914,15892 -65355,Cn1cnnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.2521199,10942 -65389,COc1cc(C=O)c(Br)cc1OCC(=O)NCCc1ccccc1,0,0.40511298,5468 -65391,O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.36820823,6475 -65431,COc1cc(/C=N/O)ccc1OCc1ccccc1Cl,0,0.60935503,1952 -65469,COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1,0,0.55014384,2766 -65489,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(F)c(Cl)c1,0,0.12372526,19852 -65500,COc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)c(OC)c1C,0,0.46496826,4150 -65512,COC(=O)c1cccc(C(=O)N2CCC(CO)(Cc3ccccc3Cl)CC2)c1,0,0.19645077,14376 -65526,CCCCC(CC)C(=O)Nc1cccc(SC)c1,0,0.13747561,18875 -65543,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(CN2CCOCC2)cc1,0,0.17476822,15925 -65544,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F,0,0.18982375,14829 -65548,Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(N)=O)cc1,0,0.23639818,11835 -65551,COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(C)C)cc1,1,0.7270584,849 -65561,COc1cc(NC(=S)NCC2CCCO2)c(OC)cc1Cl,0,0.3058076,8550 -65573,CC(C)(C)c1cc(OC(=O)c2ccccc2F)ccc1O,0,0.53122306,3034 -65605,Oc1ccc(Cl)cc1N=Cc1sc2ccccc2c1Cl,0,0.8780597,122 -65612,CCCNC(=O)C(=O)NCc1ccccn1,0,0.121622294,20001 -65614,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,0,0.61478174,1888 -65635,O=C(O)c1ccccc1SCc1nc2ccccn2c1Br,0,0.16664559,16559 -65640,NS(=O)(=O)c1ccc(CCNCc2cccs2)cc1,0,0.26539803,10248 -65651,Fc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.25585246,10725 -65666,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.23702003,11801 -65692,CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S,0,0.18890484,14900 -65712,CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C,0,0.20123419,14032 -65726,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC,0,0.4355982,4765 -65741,CSc1ccccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.12609018,19682 -65748,C/C(=N\N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1)C(C)C,0,0.11815636,20254 -65779,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.12723066,19591 -65825,CC(=O)OC(COc1ccccc1)Cn1cnc2cc(C)c(C)cc21,0,0.3335604,7551 -65855,CCOC(=O)N1CCN(C(=O)c2ccc(OCC)cc2)CC1,0,0.14713688,18102 -65874,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.17030574,16290 -65880,O=C(CSc1nc2ccc(Cl)cc2[nH]1)c1c[nH]c2ccccc12,0,0.79810077,420 -65883,Cc1ccc(SCC(=O)NCC2CCCO2)cc1,0,0.1378265,18843 -65886,CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.19323906,14586 -65894,CCOC(=O)CSc1nc2cccnc2n1C,0,0.24526574,11299 -65921,CCC(C)/C(C)=N/NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.12682748,19629 -65933,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.47676075,3932 -65942,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nccs1,0,0.07308013,22752 -65967,CCOc1ccccc1CN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.5238666,3155 -65977,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.14085847,18579 -65990,Cc1ccc(CC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O)cc1,0,0.26924717,10083 -65992,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.07593782,22660 -65998,O=C(c1ccccc1)C(C(=O)N1CCCCC1)n1ccccc1=O,0,0.18569352,15119 -66056,Cc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1,0,0.7753496,527 -66061,COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1,0,0.0835832,22335 -66092,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(Cl)cc(Cl)c1,0,0.36645257,6530 -66096,CC(C)CN1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.23065518,12161 -66102,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.09909206,21521 -66112,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.17445405,15944 -66124,C=CCS(=O)(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.13863878,18775 -66131,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C)cc(C)n2)s1,0,0.24101456,11544 -66133,O=C(Nc1nn[nH]n1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12,0,0.6445026,1577 -66139,O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.21643302,13031 -66148,Nc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-],0,0.301371,8716 -66158,CC(C)C(NC(=O)C(NC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O,0,0.147378,18084 -66212,COCCn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2155295,13088 -66230,CC(C)NC(=O)C1COc2ccccc2O1,0,0.2118414,13340 -66237,CC(C)OC(=O)C1CC(C)(O)C(=O)C(C(=O)OC(C)C)C1c1ccc([N+](=O)[O-])cc1,0,0.2745993,9827 -66269,COCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.15370098,17561 -66270,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.25754243,10631 -66312,CC(C)(C)c1ccc(/C=C/C(=O)O)s1,0,0.18000247,15527 -66318,O=C(O)c1ccccc1NC(=O)N1CCOCC1,0,0.043835003,23294 -66326,CNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.1515492,17745 -66345,COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.06954248,22860 -66349,CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.28768554,9270 -66363,O=C(Nc1ccccc1Cl)C(Cl)C(=O)c1ccccc1,0,0.32103896,7973 -66376,C=CCS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.11684944,20341 -66438,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F,0,0.060238525,23083 -66467,Fc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.21892178,12847 -66501,COc1cccc(CN2CCN(C3CCN(c4ccccc4C)CC3)CC2CCO)c1,0,0.42811376,4939 -66525,Cc1nn2c(COc3ccc(NC(=O)C(C)C)cc3)nnc2c2ccccc12,0,0.2783401,9643 -66527,Cc1cc(C)cc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.6733326,1290 -66609,CCc1sc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1Br,0,0.3454261,7156 -66615,CC(C)NC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.11936824,20169 -66626,O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.84477526,213 -66627,Cc1cc(C)c(NC(=O)CCn2nnc3ccccc32)c(C)c1,0,0.18295236,15318 -66652,COCc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)o1,0,0.34414628,7190 -66658,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)c(C)c1,0,0.14646,18150 -66663,Cc1ccc(CN2CCN(CCCn3cccn3)CC2CCO)cc1,0,0.26908523,10091 -66664,COc1ccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)cc1OC,0,0.2317611,12084 -66684,COc1ccccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1,0,0.1431066,18408 -66708,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cc(Cl)ccc2F)C1,0,0.39250502,5801 -66718,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.17368099,16018 -66720,CCOC(=O)c1ccc(NC(=O)NCc2ccccc2OC)cc1,0,0.24879532,11118 -66784,COc1ccc(N2CCN(Cc3nc(Cc4cccc(F)c4)no3)C(C)C2)cc1,0,0.41860774,5160 -66804,CCN(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.24513844,11307 -66882,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)n1O,0,0.6068824,1985 -66895,COCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C,0,0.6778712,1238 -66926,CCOc1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2SC)cc1,1,0.70437807,1035 -66970,Cc1ccc(NC(=O)OCCNC(=O)OC(C)C)cc1,0,0.1463578,18159 -66983,CCCc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)no1,0,0.31257,8311 -67022,COc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.18763052,14982 -67030,COc1ccc2c(c1)CCc1c(C(=O)NCC(C)C)noc1-2,0,0.41507202,5253 -67055,C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O,0,0.47049147,4047 -67078,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O,0,0.26861078,10114 -67112,Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.455526,4314 -67119,COc1ccc(/C(N)=N/OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC,0,0.3242312,7865 -67138,CNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,1,0.7973154,424 -67152,N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=NN12,0,0.5380916,2932 -67153,COC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(N)s1,0,0.32956347,7670 -67158,O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1,0,0.38142407,6090 -67159,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc3c(c2)OCO3)c1,0,0.20702495,13634 -67179,C#CC(CC)(CC)NC(=O)c1ccc(Br)s1,0,0.23808557,11732 -67205,COc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1,0,0.4146267,5264 -67208,CCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.27999833,9565 -67216,Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)c1,0,0.73527807,785 -67258,CCc1cc2c(SCC#N)ncnc2s1,0,0.2885202,9240 -67264,CC(=O)c1c(C)n(CC(=O)NCc2ccco2)c2ccccc12,0,0.2701645,10042 -67277,Cc1ccc(NC(=O)CC2NCCNC2=O)cc1Cl,0,0.12562749,19713 -67304,CCOC(=O)Cc1csc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)n1,0,0.16776004,16484 -67313,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.7052844,1030 -67328,O=C(O)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1,0,0.41424915,5274 -67338,COc1ccc(-c2nnc(SCC(=O)Nc3nncs3)o2)cc1,0,0.15261096,17659 -67346,O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1,0,0.5786493,2353 -67352,CCCCN(CCCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1,0,0.30634832,8528 -67372,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1,0,0.81981605,307 -67376,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1Cl,0,0.343418,7219 -67382,O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.71963495,907 -67384,COc1cc2c(cc1OC)C(C)N(C(=O)c1cccs1)CC2,0,0.42393377,5053 -67388,N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccncc1,0,0.221972,12640 -67397,COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])cc1OC,0,0.20760138,13590 -67403,COCC(=O)Nc1ccc(Br)cc1C,0,0.15975578,17084 -67411,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1C,0,0.4449572,4542 -67420,O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)s1,0,0.4288102,4927 -67428,Cn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21,0,0.41160166,5330 -67434,COc1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1,0,0.7291461,834 -67440,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,0,0.41573855,5239 -67474,Cc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1,0,0.32743067,7751 -67487,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19764547,14299 -67513,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCC(O)C1,0,0.14237191,18457 -67526,COc1c(C)cc(C(=O)C2CCCN(C(=O)C3=C(C)OCCO3)C2)cc1C,0,0.25664288,10672 -67527,CC(=O)c1cccc(CN2CCN(C3CCCC3)C(CCO)C2)c1,0,0.16212885,16911 -67536,CCCC(C)c1nnc(NS(C)(=O)=O)s1,0,0.24093896,11550 -67537,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(F)(F)F,0,0.21822783,12897 -67540,COC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.71014947,986 -67561,COc1ccc(C(=O)C2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC,0,0.06946789,22862 -67586,Cn1c(=O)[nH]c(Nc2ccccc2)c([N+](=O)[O-])c1=O,0,0.2535606,10856 -67626,Cc1ccccc1CC1(CO)CCCN(Cc2ccn[nH]2)C1,0,0.19362806,14553 -67637,CSc1ccccc1C(=O)C1CCCN(C(=O)c2csnn2)C1,0,0.12495167,19754 -67663,CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(C)c1,0,0.1784357,15644 -67671,CC(=O)Nc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1,0,0.36917523,6444 -67695,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1,0,0.46001458,4227 -67699,COc1ccccc1C(=O)N1CCN(Cc2nc(CC3CC3)no2)CC1,0,0.087393776,22147 -67746,COC(=O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.071527556,22800 -67747,Cc1ccccc1CC(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.13403416,19118 -67755,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(F)cc1F,0,0.06869789,22889 -67794,CC(C)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.30470017,8587 -67822,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.28541747,9356 -67828,CCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O,0,0.1094,20848 -67831,CN(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O,0,0.2278459,12307 -67857,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1,0,0.14486599,18269 -67874,COC(CNC(=O)c1cccnc1)OC,0,0.131474,19294 -67877,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.069099836,22875 -67879,CCOCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.16559526,16657 -67896,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18024285,15507 -67909,COCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1,0,0.06882313,22887 -67937,CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C,0,0.60399634,2022 -67938,Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1,0,0.40833226,5398 -67960,CCNC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl,0,0.1111664,20702 -67965,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.29779786,8859 -67969,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1,0,0.15837325,17187 -67975,CCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1,0,0.32314768,7901 -67989,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C,0,0.49082652,3665 -67992,CN(c1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.12264021,19927 -68061,CC(=O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.1304499,19364 -68080,C/C(=C/C#N)Nc1ccc(C)cc1,0,0.3646614,6573 -68124,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1,0,0.16403559,16763 -68136,CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl,0,0.25117964,11002 -68183,C=CCOc1c(Cl)cc(CNc2nccs2)cc1OC,0,0.3188663,8059 -68197,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3C)sc2c1,0,0.5549146,2692 -68201,CC(C)Oc1cccc(C(=O)NC2=NCCS2)c1,0,0.19909136,14183 -68223,Cc1ccc2nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc(C)c2c1,0,0.501639,3488 -68273,Cc1cc(OCC(=O)NCc2ccncc2)ccc1Cl,0,0.18715231,15018 -68278,O=C(O)CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.15331754,17590 -68293,COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1O,0,0.7611937,624 -68303,O=C(O)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl,0,0.20083861,14061 -68309,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1,0,0.28447902,9399 -68337,CCC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.10708658,20998 -68445,C=CCNC(=S)/N=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.26964697,10063 -68476,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1OC,0,0.21488962,13135 -68483,CCOC(=O)CSc1nc(N)nc(C)c1Cl,0,0.29876822,8820 -68485,CC(C)CC(=O)NC(NC(=O)CC(C)C)c1cccc([N+](=O)[O-])c1,0,0.14915974,17938 -68491,CC(=O)NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl,0,0.28008407,9559 -68492,CCN(CC)C(=O)c1ccccc1NS(C)(=O)=O,0,0.14849108,17985 -68514,CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O,0,0.5693486,2491 -68518,COc1ccc(N(C(C)C(=O)N/N=C(\C)C(C)(C)C)S(C)(=O)=O)cc1,0,0.14337985,18384 -68571,CC(Oc1ccc(-n2cnnn2)cc1)C(=O)O,0,0.12747596,19575 -68587,CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.62506014,1787 -68591,COC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1,0,0.21532482,13103 -68604,CC(C)(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12,0,0.3956816,5705 -68611,CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCO)cc1,0,0.21533437,13101 -68618,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.16381131,16785 -68627,C=CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.19606236,14405 -68633,NC(=O)c1ccccc1N/C=C1\CCCCC1=O,0,0.26326588,10341 -68634,COc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1,0,0.28097656,9528 -68639,COCCSc1ccccc1C(=O)N1CCc2ccccc2C1,0,0.32831225,7723 -68642,COCCSc1ccccc1C(=O)Nc1ccccc1C(C)C,0,0.35411838,6899 -68654,CC1CCCCC1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C,0,0.072111756,22784 -68667,COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1OC,0,0.12998292,19393 -68669,COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC,0,0.6518904,1499 -68693,COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,0,0.44066152,4647 -68723,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.21611358,13054 -68725,COC(=O)c1cn(C(=O)c2cc(C)cc(C)c2)c2ccccc12,0,0.44380298,4567 -68728,CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O,0,0.20974432,13470 -68729,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.19602095,14409 -68755,Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1,0,0.084882386,22275 -68766,CS(=O)(=O)c1ccc(S(=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1,1,0.65343195,1482 -68767,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(N)s1,0,0.33144534,7600 -68770,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1,0,0.44151545,4626 -68778,COCCNS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,0,0.3906773,5839 -68799,Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C,0,0.4147537,5258 -68818,CCCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.14921157,17934 -68838,CC(C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc([N+](=O)[O-])cc1,0,0.15003665,17868 -68839,COc1ccc(OCC#CCN2CC(C)OC(C)C2)cc1,0,0.26312777,10346 -68843,COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.24322715,11419 -68856,O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1,0,0.30853602,8448 -68861,CCCCOc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.24561834,11278 -68866,CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(N)=NC1=O,0,0.35585552,6846 -68881,COc1cc(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OCC(=O)O,0,0.5951909,2136 -68887,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,0,0.12928604,19439 -68888,CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1,0,0.4582795,4269 -68934,CCOc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-],0,0.15184057,17721 -68969,CS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.19570741,14425 -68991,COc1cc(C(=O)Nc2cccc(C)c2C)c(Br)c(OC)c1OC,0,0.64404017,1584 -68995,COc1cc(C(=O)NCCOc2ccc(F)cc2)c(Br)c(OC)c1OC,0,0.532022,3014 -68997,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.388294,5904 -69032,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.094331555,21783 -69041,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1,0,0.34095183,7291 -69051,COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.86725354,155 -69054,CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.5154225,3268 -69056,O=C(CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.084321134,22305 -69088,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.1962576,14390 -69106,Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.382978,6052 -69128,Cc1nc(NC(=S)NC(=O)c2cncc(Br)c2)ccc1Br,0,0.30892453,8431 -69137,COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1O,0,0.44360036,4575 -69179,CCOc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.105471075,21106 -69196,Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1,0,0.5978146,2104 -69241,Fc1ccccc1COc1ccc(Br)cc1CNCc1cccnc1,0,0.5667954,2518 -69272,O=C(O)CC(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1,0,0.10307983,21257 -69306,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)c1,0,0.11862855,20220 -69332,COc1ccc([N+](=O)[O-])cc1Nc1ncnc2ccccc12,0,0.5934969,2157 -69333,CC(=O)Cc1c(C(=O)O)c(C)nn1-c1ccccc1,0,0.094249524,21790 -69336,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1OC,0,0.12820749,19515 -69338,CCOc1ccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.38690275,5950 -69342,O=C1CCCC/C1=C/NCc1ccccc1,0,0.25570244,10731 -69345,C/C(=C\c1ccccc1)C(=O)NCCN1CCOCC1,0,0.2853382,9362 -69350,CCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.30384317,8615 -69360,CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.11609754,20390 -69379,COc1cccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])c1,0,0.21088192,13405 -69383,Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccc2)CC1,0,0.36416328,6585 -69385,COC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.189124,14888 -69391,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)(C)C)c1,0,0.29584578,8932 -69407,COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.17391673,15995 -69422,N#Cc1cccc(NC(=O)Cc2ccccc2)c1,0,0.19761315,14302 -69431,CCc1nc(SCC(=O)OC(C)C)c2ccccc2n1,0,0.3258635,7812 -69451,CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.30636096,8527 -69455,CCC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1,0,0.1116605,20666 -69483,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2N)n1,0,0.22329745,12556 -69489,CCC(C)C12CN3CCN(CC(C)(C3)C1O)C2,0,0.20901456,13512 -69503,COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1OC,0,0.175269,15880 -69518,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.21219042,13324 -69527,Cc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1,0,0.20846818,13542 -69535,Cc1ccc(N2C(=O)CCC2(C(N)=O)c2ccccc2)cc1,0,0.15186179,17718 -69548,CCOCCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.1761494,15829 -69555,COc1ccccc1N1CCN(c2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])CC1,0,0.25605214,10711 -69557,O=C1CCCC(=O)N1c1ccc(NCCOCCO)c([N+](=O)[O-])c1,0,0.16487584,16705 -69579,Cn1ncc(-c2ccno2)c1C(=O)O,0,0.07309245,22751 -69593,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.13184847,19265 -69603,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(OC)cc2)CC1,0,0.26125506,10432 -69636,COc1cccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)c1,0,0.34179178,7274 -69644,COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1F,0,0.68291193,1197 -69646,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.15756702,17250 -69654,O=C(NCCSC1CCCCC1)c1ccccc1,0,0.13544899,19019 -69676,CNC(=S)NCCc1ccc(OC)cc1,0,0.25686696,10663 -69678,FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.25405574,10830 -69692,Cc1cc(C)nc(-n2ncc(C#N)c2N)n1,0,0.4586318,4258 -69702,COc1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC,0,0.4837182,3804 -69728,Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.30559915,8555 -69758,CC(O)CNCCNCc1cccs1,0,0.23857331,11714 -69771,OC1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCS2,0,0.49287614,3630 -69792,Cc1sc(-n2c(C)ccc2C)c(C(=O)NN)c1C,0,0.6277925,1766 -69798,C=CCOc1ccc(Br)cc1CNC(C)(C)CO,0,0.338062,7397 -69799,COc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,0,0.16098914,16992 -69810,O=C(C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.15863694,17163 -69815,Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cnn1C,0,0.22192521,12643 -69823,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC,0,0.11129623,20694 -69842,CCCCc1nnc(NC(=O)COC)s1,0,0.12274798,19921 -69859,Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1,0,0.6172544,1865 -69868,Cc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1,0,0.3856286,5990 -69885,CC1=C(c2ccc(C)cc2)[N+](=O)C(C)(C)N1[O-],0,0.31728238,8123 -69903,CCOC(=O)c1c(-c2ccc(C)s2)csc1N,0,0.41286686,5302 -69904,CCn1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C,0,0.65219676,1495 -69914,Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2)c1,0,0.31394115,8248 -69917,Cc1oc(CC(C)C)cc1C(N)=O,0,0.18414508,15228 -69920,CCN1CCc2c(OCc3ccc(C)cc3)cccc2C1=O,0,0.47743192,3922 -69922,CC(C)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,0,0.44247904,4603 -69924,CC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.21723318,12973 -69925,COc1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1,0,0.38926074,5873 -69932,CCOc1ccccc1N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.49908412,3524 -69951,C=CCNC(=O)CC12CC3CC(C1)CC(CC(=O)NCC=C)(C3)C2,0,0.25428522,10812 -69954,COc1ccc(OCCC(=O)Nc2nccs2)cc1,0,0.17091544,16236 -69956,COC(C(=O)Nc1c(F)cccc1F)c1ccccc1,0,0.12865447,19480 -69978,CC(=O)Nc1cccc(NC(=O)Nc2ccc(F)cc2F)c1,0,0.24847932,11139 -69991,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.6768274,1253 -69996,CCC(CC)c1nnc(NC(=O)Cc2cccs2)s1,0,0.22364287,12538 -70035,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.22389339,12523 -70086,Cc1ccccc1N1C(=S)NC2c3ccccc3OC1(C)C2C(=O)N(C)C,0,0.38646153,5963 -70089,N#CCSc1nc2ccccc2c(=O)n1C1CCCCC1,0,0.4926391,3634 -70094,OCCNCc1cc(Br)ccc1OCc1ccc(F)cc1,0,0.49753392,3550 -70098,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.28866228,9234 -70106,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.24791662,11171 -70114,O=C(/C=C/c1ccccc1Cl)NNC(=O)c1cccs1,0,0.4481736,4471 -70131,CC(C)(C)NCc1cc(Cl)ccc1OCc1ccccc1F,0,0.4598739,4230 -70135,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.2741687,9840 -70168,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,0,0.435651,4763 -70185,CCOc1ccc(N2C(=O)C3C(c4ccc(O)cc4)NC(CCSC)(C(=O)OC)C3C2=O)cc1,0,0.17728029,15753 -70192,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.13382544,19137 -70204,CCCN1C(=O)CSC1=Nc1ccccc1,0,0.22801639,12298 -70205,COc1ccc(CCCc2n[nH]c(=S)o2)c(C)c1,0,0.25585192,10726 -70236,Cc1cc(OCC#N)nc(N)n1,0,0.21876356,12857 -70241,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.14583944,18199 -70247,O=C(O)CC1SC(=Nc2ccc(O)cc2)NC1=O,0,0.16196904,16924 -70249,NS(=O)(=O)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.2272056,12341 -70258,COc1cc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc(OC)c1OC,0,0.43878245,4694 -70273,CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN,0,0.8587185,176 -70282,COc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.3144968,8227 -70290,CC(C)(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1,0,0.2886694,9233 -70294,CC(C)(C)NC(=O)C(=O)NCc1ccccn1,0,0.08461127,22290 -70317,O=C1CCCC2=C1C(c1cccc(O)c1)C1=C(N2)c2ccccc2C1=O,0,0.8183293,313 -70322,O=C(CCl)Nc1c[nH]c(=O)[nH]c1=O,0,0.5757043,2392 -70329,O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21,0,0.41219777,5317 -70363,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1,0,0.6813434,1207 -70367,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.10350893,21235 -70380,CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.2058785,13713 -70382,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1,0,0.10804253,20942 -70406,CC(C)(C)c1cc(N)n(-c2ccc(C(=O)O)cc2)n1,0,0.21874993,12859 -70417,C=CCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.2873363,9292 -70423,CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1,0,0.54749185,2800 -70424,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.1390102,18743 -70499,COc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.65935487,1425 -70503,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.12970115,19413 -70532,O=c1[nH]c2ccc(Cl)cc2c(O)c1Cc1ccccc1,0,0.6768559,1252 -70550,O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc2[nH]1,0,0.15370518,17560 -70555,Cc1cccc2sc(NS(C)(=O)=O)nc12,0,0.34674597,7122 -70566,COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1,0,0.11655387,20366 -70578,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCCO2)c1,0,0.17351449,16031 -70588,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc12,0,0.41765013,5189 -70598,CCOCCCNCC(=O)Nc1ccc(S(=O)(=O)NC(C)CC)cc1,0,0.08330627,22350 -70660,O=C(O)CCC(=O)NNC(=O)c1cccs1,0,0.10810258,20934 -70686,CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(N(C)C)cc1,0,0.28495649,9378 -70687,O=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1,0,0.25956932,10523 -70711,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.2384828,11717 -70720,COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.31148848,8361 -70728,Cc1ccc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)c([N+](=O)[O-])c1,0,0.1610005,16989 -70741,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.1267968,19636 -70744,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)Cc3cccs3)cc12,0,0.14252537,18449 -70747,COc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.24649258,11241 -70756,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3SC2)s1,0,0.4027443,5528 -70759,Cc1nn(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Br,0,0.21372814,13218 -70760,CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Br)cn1,0,0.18624285,15077 -70763,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.15079802,17810 -70787,CCOC(=O)CCC(NC(=O)CC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.07829208,22573 -70802,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC,0,0.09155926,21925 -70817,COCCNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1,0,0.46195462,4195 -70834,CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1,0,0.39619857,5690 -70853,N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3,0,0.479854,3869 -70866,C=CCc1cc(C=O)cc(OCC)c1O,0,0.53387016,2989 -70867,CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1,0,0.3372594,7423 -70876,O=C(O)/C=C\C(=O)NCc1cccnc1,0,0.10686484,21013 -70903,O=S(=O)(Nc1ccccn1)c1cccs1,0,0.19725098,14325 -70913,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.14224036,18470 -70971,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CNC(C)=O)C2)cc1,0,0.1141344,20503 -70980,CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1,0,0.16189669,16929 -71012,COc1cccc(O)c1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.45692763,4295 -71020,CCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.17419983,15968 -71029,CC(C)(C)CC(=O)NCc1cccs1,0,0.12119622,20042 -71032,COc1ccc(CCNC(=O)c2ccc(C)s2)cc1OC,0,0.30282816,8663 -71033,Cc1cc(F)ccc1NC(=O)c1cccnc1,0,0.19219893,14664 -71072,CCCn1c(C(=O)c2ccccc2OC)nc2ccccc21,0,0.46819696,4085 -71088,CN(C)CCCC1(O)c2ccccc2CCc2ccccc21,0,0.40798375,5411 -71118,COC(=O)CCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.1076906,20961 -71139,COc1cc(SC)ccc1C(=O)Nc1ccncc1,0,0.20466107,13808 -71157,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.26093066,10455 -71159,COc1ccccc1C/C(N)=N/OC(=O)c1cccs1,0,0.22200124,12639 -71163,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1,0,0.1129727,20579 -71169,CCOc1ccc(NC(=O)N(C2CCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.09522016,21736 -71177,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.0950619,21747 -71186,CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.061453953,23061 -71188,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.24334592,11412 -71192,CC(C)(C)NC(=O)CN(CCc1ccccc1)C(=O)c1csnn1,0,0.10407506,21196 -71193,CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,0,0.4261351,4988 -71205,COc1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.16885984,16390 -71206,O=C(NNC(=S)Nc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.28420866,9412 -71209,O=C(NCc1ccccc1)c1ccc(Br)cc1,0,0.25347748,10861 -71211,CCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.557553,2656 -71223,COc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.16462563,16726 -71225,CCc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.22078384,12714 -71227,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.1899725,14819 -71254,O=C(c1ccccc1O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,1,0.43965265,4672 -71259,CCCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.095512696,21715 -71261,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.10447965,21174 -71265,CCc1sc(NC(=O)C(C)C)nc1-c1ccccc1,0,0.43295085,4827 -71282,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.2651453,10261 -71287,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-],0,0.19781919,14284 -71288,COCCNC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.28241915,9475 -71297,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1C,0,0.150914,17796 -71333,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cn2)cc1,0,0.72283727,882 -71334,COC(=O)CSc1nc2ccc(N)cc2s1,0,0.31276265,8306 -71370,NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,0,0.25499845,10768 -71377,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.17324698,16046 -71385,COc1ccc2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.45813423,4273 -71387,Cc1cc(SCC#N)nc2ccccc12,0,0.5383348,2927 -71397,Cc1ccc2nsnc2c1NC(=O)COc1ccccc1F,0,0.30203032,8691 -71405,COc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1,0,0.17591092,15842 -71414,CSC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16704996,16535 -71429,CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2,0,0.27796668,9661 -71442,CCOc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(C)(=O)=O)cc1,0,0.2116669,13361 -71448,CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1,0,0.22238788,12619 -71453,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccnc1,0,0.15554759,17414 -71457,COc1ccc(OCC(=O)NNC(=O)c2cccc(O)c2)cc1,0,0.12300345,19904 -71468,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.12132954,20028 -71469,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.13060094,19354 -71477,CCOC(=O)C(=O)N1CCC(C(=O)OC)CC1,0,0.07562028,22671 -71501,O=[N+]([O-])c1cc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)ccc1Cl,0,0.43015674,4891 -71505,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(C)c1,0,0.35757354,6792 -71515,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.19634256,14382 -71533,COCCSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.28740492,9288 -71535,COCCSc1ccccc1C(=O)NCCc1ccccc1,0,0.24366063,11391 -71557,COc1ccc(-n2nc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1,0,0.51194066,3321 -71562,Cc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1C,0,0.6779212,1236 -71571,Cc1cc2nc(C(C)(C)C)cc(N)n2n1,0,0.25003272,11063 -71630,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.25383753,10842 -71654,Cc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1C,0,0.36230716,6641 -71700,Cc1noc(C)c1C(=O)NCc1ccccc1Br,0,0.17397766,15990 -71702,CCc1ccccc1NC(=O)CNC1CCCCC1,0,0.150247,17858 -71705,COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)cc1,0,0.56173646,2595 -71739,CC(C)=CC(=O)Nc1c(C)cc(C)cc1Cl,0,0.47898823,3886 -71782,S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl,0,0.7277425,845 -71792,COc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1,0,0.35984913,6712 -71801,CNc1cc(N2CCNCC2)ccc1[N+](=O)[O-],0,0.19632389,14383 -71802,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2C)cc1,0,0.25137472,10987 -71854,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)c(C)c1,0,0.37718832,6216 -71866,O=C(O)c1ccccc1SCc1cn2cc(Br)ccc2n1,0,0.21406986,13202 -71868,COc1cc(/C=N/NC(=O)C(N)=O)cc(OC)c1O,0,0.3702359,6405 -71869,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl,0,0.25266787,10908 -71879,COc1ccc(CN(C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(OC)c1OC,0,0.13396263,19122 -71912,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)cc1,0,0.42741615,4955 -71939,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.8447566,214 -71952,O=c1cc(O)c2sc(Nc3ccc(Cl)c(F)c3)nc2[nH]1,0,0.79033875,453 -71966,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1cc(Cl)ccc1Cl,0,0.3775924,6194 -71981,COc1cc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc(OC)c1O,1,0.7577535,643 -71992,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1COc1ccc(F)cc1,0,0.6525712,1487 -72000,O=c1nc(Nc2ccc(Br)cc2)sc2ccc([N+](=O)[O-])cc12,0,0.6778179,1239 -72034,S=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl,0,0.5199277,3216 -72035,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.6599868,1415 -72070,C=CCn1c(O)c(/C=N/NC(=O)CCCC)c(=O)[nH]c1=S,0,0.40814212,5409 -72079,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.2677893,10140 -72095,COc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1,0,0.6895425,1151 -72116,CCOc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1,0,0.60652196,1990 -72122,Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br,0,0.52772045,3091 -72162,COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,1,0.73252547,806 -72164,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl,0,0.23815534,11728 -72175,COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.74241775,735 -72185,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1,1,0.6807418,1210 -72188,COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1,0,0.27127948,9983 -72203,O=C(Cn1cnc2ccccc21)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.28387645,9424 -72208,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,0,0.7355224,784 -72218,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1C,0,0.8440049,220 -72231,O=C(Nc1ccccc1F)Nc1ccccc1Br,0,0.32101512,7975 -72235,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1cc(Cl)ccc1Cl,0,0.5946208,2144 -72237,O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1,0,0.46249455,4185 -72254,CCc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1,0,0.53742296,2941 -72318,O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Cl,0,0.19786906,14281 -72326,COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O,1,0.43255368,4838 -72330,Nc1nc2c(nc(SCc3ccccc3Br)n2C2OC(CO)C(O)C2O)c(=O)[nH]1,0,0.28165996,9505 -72349,COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,1,0.5043103,3443 -72360,CCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.47171608,4016 -72396,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.27839896,9639 -72397,Cc1ccc(C)c(NC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.1212531,20038 -72419,COc1cc2[nH]c(=S)n(-c3ccccc3)c(=O)c2cc1OC,0,0.4975008,3552 -72424,COc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1,0,0.3600101,6702 -72440,O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.5318211,3019 -72465,COC(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.24414402,11366 -72476,O/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.50918263,3363 -72513,COC(=O)C1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.062977634,23030 -72556,CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.46704945,4111 -72582,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.09754341,21597 -72608,COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1,0,0.3292966,7680 -72617,CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br,0,0.38352418,6039 -72619,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.14579098,18203 -72628,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.076029085,22658 -72637,C=CCNC(=S)NNC(=O)c1cc(O)ccc1O,0,0.15108949,17779 -72642,COc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1,0,0.22662121,12374 -72669,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1Cl,0,0.12686306,19626 -72677,CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O,0,0.37725937,6211 -72690,Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1,0,0.3528929,6933 -72709,CC(=O)c1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1,0,0.12233216,19946 -72721,O=C(O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1,0,0.7086492,999 -72736,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17483173,15913 -72743,O=C(O)c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1,0,0.70502454,1031 -72748,CCCC(=O)NC(=S)Nc1cccc2c(O)cccc12,0,0.37070736,6395 -72753,Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3C)nc2n1,0,0.56481063,2544 -72754,CCc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.21962392,12793 -72772,O=C(CSc1nccc(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.102093086,21332 -72775,CC(C(=O)Nc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O,0,0.22243921,12617 -72791,O=C1c2cccc3c([N+](=O)[O-])c(O)cc(c23)C(=O)N1Nc1ccccc1,0,0.8695237,149 -72810,O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.13823287,18808 -72812,COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.43963644,4673 -72827,Cc1ccc2cccc(OCc3nnc(SCC(=O)O)n3C)c2n1,0,0.1950081,14464 -72830,CCCNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.08296474,22369 -72835,Cc1ccc([N+](=O)[O-])c(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.22211818,12632 -72858,CCOC(=O)NC(=O)CSc1nc2ccccc2[nH]1,0,0.17335325,16038 -72859,Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.09167565,21914 -72886,CN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.11308432,20572 -72891,C=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC,0,0.37150297,6372 -72895,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.2384783,11718 -72918,CC(C)c1ccccc1OCCNC(=O)c1cccnc1,0,0.18575768,15111 -72920,Fc1ccc(NC(=S)N2CCc3ccccc3C2)c(F)c1,0,0.3769364,6226 -72927,CCC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.217482,12947 -72936,COC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O,0,0.18302931,15310 -72946,CCCCNCC#CCOc1cc(C)ccc1C(C)C,0,0.25707042,10650 -72960,CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.25908315,10554 -72961,CCNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.2412178,11537 -72991,O=C(CSc1ccc(F)cc1)Nc1ccc(Br)cc1,0,0.35968748,6715 -73004,Cn1nnnc1SCC(=O)Nc1ccccc1C(N)=O,0,0.10869224,20897 -73027,O=C(NCCc1cccc(Cl)c1)c1cccs1,0,0.2357381,11872 -73028,CNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-],0,0.23128319,12120 -73029,CSc1ccccc1C(=O)NCCOc1cccc(C)c1,0,0.22244795,12614 -73032,COc1ccc(N2CCN(CC(O)COCc3ccccc3)CC2)cc1,0,0.42310458,5071 -73034,COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)cc1,0,0.22002496,12762 -73036,COc1ccc(CCNC(=O)c2cccs2)cc1OC,0,0.19491903,14470 -73043,Cc1ccc(SCC(=O)NCCCc2ccccc2)cc1,0,0.18305114,15308 -73050,CCOc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1,0,0.5346902,2976 -73054,CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2,0,0.39127526,5826 -73057,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)s1,0,0.13765988,18857 -73100,Cc1cccc(C)c1OCC(=O)NCC1CCCO1,0,0.13535255,19026 -73189,O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1,0,0.25035194,11048 -73197,COc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1,0,0.15688819,17303 -73206,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccco1,0,0.17676342,15788 -73222,CCC(C)NC(=O)Nc1ccc(Br)cc1,0,0.12359712,19860 -73225,COc1ccc(Cl)cc1NC(=S)NN1CCOCC1,0,0.2539666,10835 -73228,COCCNC(=S)NCc1cccs1,0,0.20498669,13783 -73246,CCOc1ccccc1NC(=O)NCc1ccc(F)cc1,0,0.2966032,8905 -73272,Cn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S,0,0.15990618,17071 -73289,COc1ccc(NC(=S)N2CCCC2)c(OC)c1,0,0.16823612,16446 -73328,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2)cc1,0,0.17341083,16036 -73332,CCOC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.3345868,7517 -73348,CS(=O)(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1,0,0.12586735,19693 -73367,C#CC(CC)(CC)NC(=O)Nc1ccc(OCC)cc1,0,0.20865099,13530 -73386,Cc1cccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)c1,0,0.24838784,11143 -73387,CC(CC(=O)Nc1cccnc1)c1ccccc1,1,0.15299879,17616 -73418,O=C(Nc1ccccc1)N1CCC2(CC1)OCCO2,0,0.14543936,18229 -73420,CCN(CC)C(=O)C(=O)c1cn(CCOc2ccccc2)c2ccccc12,0,0.2865351,9317 -73470,COc1ccc(NC(=O)NN2CCOCC2)cc1OC,0,0.10449587,21173 -73523,CC(=O)N(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.44690797,4494 -73540,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,0,0.4054012,5466 -73566,CSCCNC(=O)c1cccc(Cl)c1,0,0.12345661,19874 -73572,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(O)cc1,0,0.59233594,2169 -73580,COc1cccc(CNC(C)(C)CO)c1OCc1ccc(Cl)cc1,0,0.65183854,1501 -73582,CCCCNCc1cc(OCC)c(OCC)cc1Br,0,0.36270857,6626 -73592,Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1,0,0.27623463,9745 -73603,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.096475385,21658 -73609,COc1ccc(NC(=O)Nc2cc(F)ccc2C)cc1,0,0.24284768,11438 -73627,Cc1cc(CNC(=O)Cc2ccccc2F)c2ccccc2n1,1,0.3406066,7301 -73634,CCC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.38025323,6120 -73643,CCC(C)Cn1c(C(C)C)nc2ccccc21,0,0.27973148,9580 -73653,COc1ccc(NC(=S)Nc2ccccc2OC)c(OC)c1,0,0.44587916,4522 -73657,CC(=O)OC(COc1ccc(F)cc1)Cn1cnc2ccccc21,0,0.33220714,7580 -73658,CCc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.16945794,16346 -73672,CC(C)(CO)NCc1ccc(Br)cc1,0,0.305169,8573 -73673,OCCCNCc1ccc(Cl)cc1Cl,0,0.31225926,8324 -73698,Cc1occc1-c1nnc(SCC(N)=O)o1,0,0.101398446,21374 -73701,COc1ccc(C)cc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.21727376,12966 -73711,C=CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,0,0.1350123,19052 -73712,CC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C,0,0.3555219,6858 -73717,COc1ccccc1NC(=S)NCCc1ccc(F)cc1,0,0.45292062,4366 -73725,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2n1,0,0.42940232,4913 -73759,CCOC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C,0,0.42896938,4921 -73761,Nc1nc(-c2cccnc2)nn1C(=O)c1ccccc1Cl,0,0.23931174,11653 -73763,CCOC(=O)C1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.16031265,17038 -73764,c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.35687342,6816 -73773,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)S(C)(=O)=O,0,0.19988397,14131 -73775,COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.11508313,20449 -73777,CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.15598466,17382 -73783,O=C(O)CCC(=O)NCCc1cccc(Cl)c1,0,0.09317941,21847 -73788,COc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.09925553,21511 -73794,COc1cc(NC(=O)COC(C)=O)cc(OC)c1OC,0,0.1306626,19347 -73808,COc1ccc(NC(=S)Nc2cccc(C(C)=O)c2)cc1OC,0,0.18194908,15394 -73846,O=C(Cn1nnc(-c2ccccc2F)n1)NCc1ccco1,0,0.12183901,19975 -73860,COc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OC,0,0.55465585,2697 -73862,C=CCNC(=O)c1ccccc1CCc1ccccc1,0,0.105366945,21116 -73876,COc1ccc(NC(=S)Nn2cnnc2)cc1OC,0,0.1266263,19653 -73887,Cc1ccccc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.2712234,9986 -73891,COc1cc(C(=O)NC2CCCC2)c(Br)c(OC)c1OC,0,0.29770312,8863 -73928,Cc1cc(CNC(=O)COc2ccc(C#N)cc2)c2ccccc2n1,0,0.3192322,8039 -73934,CCCC(C)NC(=O)c1ccccc1SC,0,0.16639331,16584 -73937,CCCCNC(=O)c1ccccc1NC(=O)CCC,0,0.13127714,19306 -73949,O=C(COc1nsnc1N1CCOCC1)Nc1ccc(Cl)cc1,0,0.15151252,17749 -73995,CC(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.25988567,10505 -74002,NCCCN1CCN(c2ccccc2)CC1,0,0.1967719,14354 -74007,Cn1nnnc1NCc1cccc(Cl)c1Cl,0,0.22278658,12585 -74036,COc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1,0,0.42089185,5109 -74046,C=CCOc1c(Br)cc(CNn2cn[nH]c2=S)cc1OC,0,0.26354128,10329 -74049,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCCC1,0,0.14258948,18444 -74051,CC1=CCC(C(=O)O)C(C(=O)Nc2cccnc2)C1,0,0.15198025,17709 -74067,COc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.21221122,13322 -74084,CC1CN(C(=S)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.19578727,14423 -74085,CCCNC(=O)Nc1ccccc1SC,0,0.13832298,18795 -74095,c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.3403933,7309 -74099,Cc1ccc(-c2noc(-c3ccoc3C)n2)cc1,0,0.28278744,9459 -74117,CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl,0,0.14954622,17907 -74118,CCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3,0,0.35778204,6782 -74140,Cc1ccc(NC(=S)N(C)CCc2ccccn2)cc1C,0,0.21928084,12822 -74154,Clc1cccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.73170906,816 -74160,CC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)nc1C,0,0.4249996,5014 -74163,S=c1[nH]nc(CCc2ccccc2)n1-c1ccc(Cl)cc1,0,0.49154904,3655 -74181,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(Br)c1,0,0.18139218,15432 -74188,O=[N+]([O-])c1cccc2c(N3CCOCC3)ccnc12,0,0.36402684,6587 -74191,CN1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.20011109,14115 -74216,CCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1,0,0.43057832,4882 -74223,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.24905697,11111 -74235,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(Cl)(Cl)Cl,0,0.27952188,9589 -74236,COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1,0,0.233311,12006 -74245,COc1cc(NC(=S)N2CCCC(CO)C2)cc(OC)c1,0,0.14292827,18422 -74263,CCOC(=O)CCSc1cc(C)c2ccccc2n1,0,0.26845276,10117 -74269,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.15528442,17432 -74276,CNC(=S)NCCCc1ccccc1,0,0.24978332,11083 -74292,COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C,0,0.4868063,3740 -74333,COC(=O)c1ccccc1NC(=O)c1cnn2cccnc12,0,0.1825742,15348 -74368,CCOC(=O)c1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1,0,0.14183198,18500 -74373,CCN(CC)CCNC(=S)Nc1ccc(F)cc1,0,0.28427362,9408 -74396,O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccco1,0,0.10352413,21234 -74407,COC(=O)c1cccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[nH]2)c1,0,0.41069484,5349 -74412,O=C(CNS(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.14331485,18390 -74440,NS(=O)(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.30910924,8424 -74470,Cc1cccc(-c2noc(-c3ccoc3C)n2)c1,0,0.33464852,7514 -74487,COc1ccccc1Oc1nc([N+](=O)[O-])nn1CC(N)=O,0,0.14149956,18530 -74501,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.2999018,8775 -74515,CCC(C)NC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.16651863,16575 -74537,COc1ccccc1NC(=O)Nc1ccccc1C(N)=O,0,0.18535128,15140 -74538,O=C(NCc1ccncc1)Nc1ccccc1F,0,0.11999328,20117 -74547,COc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC,0,0.53976727,2903 -74591,COc1ccccc1OCC#CCN1CCOCC1,0,0.16246083,16883 -74603,COC(=O)Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.19999826,14120 -74617,S=c1[nH]nc(-c2ccccc2Cl)n1Cc1ccccc1,0,0.4023703,5538 -74658,CCOC(=O)N1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.20883979,13519 -74663,COc1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,0,0.15826142,17200 -74666,Cc1ccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)cc1,0,0.24381392,11381 -74681,Cn1nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.16736679,16513 -74713,COc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccc(C)cc3)nc2c1,0,0.45856458,4259 -74714,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)cc1,0,0.1569111,17298 -74737,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C(N)=O)CC2)c1,0,0.07910367,22537 -74756,COc1ccc(C2=NN(Cc3ccccc3)C3C(=O)NC(=O)C23)cc1,0,0.3910965,5831 -74777,Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12,0,0.5678041,2502 -74782,C=CCNC(=S)NNC(=O)c1ccc(C)c(Cl)c1,0,0.11418035,20501 -74799,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.50249434,3473 -74809,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.24253418,11463 -74811,COc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)Nc1cccc(C)c1,0,0.1568316,17309 -74823,CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)s1,0,0.71939653,911 -74836,Cc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.24936593,11096 -74848,CC(C)Oc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1,0,0.3783481,6177 -74850,Fc1ccc(OCc2nc3ccccc3s2)cc1,0,0.52349716,3161 -74867,COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1,0,0.13484003,19067 -74870,CCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-],0,0.21224451,13320 -74871,O=C(CSCc1ccc(Br)cc1)NCc1ccccn1,0,0.13385743,19132 -74876,CC(=O)NC(=S)Nc1ccccc1F,0,0.18301527,15312 -74884,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.45418066,4338 -74887,COc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1OC,0,0.1805179,15495 -74914,CCC(NS(=O)(=O)c1cnn(CC)c1)c1ccccc1,0,0.17414378,15974 -74939,COC(=O)c1ccc(COc2cccc(C)c2C)cc1,0,0.3678552,6488 -74940,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.19448034,14499 -74943,CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.1432306,18398 -74950,COc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.17639284,15812 -74966,CSc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.13100658,19319 -74973,Cc1ccc(NC(=O)c2cncc(Br)c2)c(O)c1,0,0.3849405,6006 -74980,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.16195728,16925 -74996,CNCc1c(OCc2ccc(F)cc2)ccc2ccccc12,0,0.7234127,876 -75003,CCOC(=O)Nc1ccccc1C(=O)Nc1cc(C)cc(C)c1,0,0.34632713,7135 -75023,CCOc1ccccc1NS(=O)(=O)c1cn(C)nc1C,0,0.21414039,13194 -75027,Fc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S,0,0.59783775,2103 -75028,CCOCCCNCc1cc(Cl)ccc1OCC,0,0.29129073,9120 -75038,NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.25906324,10557 -75069,Cc1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1,0,0.13665316,18933 -75078,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1F,0,0.25541192,10743 -75094,COc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1,0,0.44753498,4482 -75110,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.43570244,4760 -75128,CCNS(=O)(=O)c1ccc(OC)c(C(=O)NC2CCCCC2)c1,0,0.15030684,17853 -75171,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(F)cc2)cc1,0,0.28124228,9523 -75175,CCC(CC)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.20835091,13549 -75195,O=C(Nc1ccc(Br)cc1)C1OCCc2ccccc21,0,0.35052282,7006 -75200,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1,0,0.65799123,1438 -75204,OC(CNc1ccccc1)Cn1ccc2ccccc21,0,0.45940146,4240 -75222,N#Cc1ccccc1OCCCNC1CCCC1,0,0.34496462,7169 -75230,CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21,0,0.36886865,6449 -75232,O=[N+]([O-])c1ccc(OCC(O)CNC2CCCC2)cc1,0,0.24349527,11401 -75233,Brc1ccc(-c2ncc3ccccn23)cc1,0,0.4416283,4624 -75237,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1,0,0.3570833,6809 -75253,CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15914394,17131 -75272,CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2,0,0.3575588,6793 -75289,C=CCc1ccc(OCCN2CCc3ccccc3C2)c(OC)c1,0,0.2969034,8890 -75322,COc1cc(CNc2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1C,0,0.7366942,774 -75332,CCC(=O)c1ccc(OCCn2cnc3ccccc32)cc1,0,0.42684796,4970 -75364,CN(CCc1ccccn1)C(=S)Nc1ccc(Cl)cc1Cl,0,0.31345925,8276 -75383,COc1ccc(-n2c(COc3cccc4cccnc34)nnc2SCC(=O)O)cc1,0,0.29324263,9043 -75390,Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=O)c(=O)n2c1,0,0.5290745,3072 -75410,COc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1OC,0,0.13075164,19336 -75427,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)cc1,0,0.26623654,10203 -75447,O=C(COc1ccc(Br)cc1CNC1CCCC1)Nc1ccccc1,0,0.27937385,9597 -75469,CN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1,0,0.15199897,17706 -75475,O=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1,0,0.25891393,10571 -75477,COC(=O)Cc1c(C)c2ccc(OC(C)C)cc2oc1=O,0,0.29111016,9130 -75485,Cc1ccc(Cl)c(OCCCN(C)Cc2ccccc2)c1,0,0.4981245,3538 -75508,COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=O)CC2)cc1,0,0.53188187,3016 -75513,CC(=O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2,0,0.25522867,10748 -75519,Cc1cc(Cl)ccc1NC(=S)NC(C)(C)C,0,0.285396,9359 -75541,CCC(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.28783652,9261 -75545,COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)C(C)C,0,0.13229743,19240 -75549,O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1,0,0.13732797,18886 -75553,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC)cc1,0,0.2143349,13178 -75604,CC(=O)c1c(C)nc(-c2cccc([N+](=O)[O-])c2)n1O,0,0.23003396,12187 -75626,CC(C)OCCCNC(=O)Cc1ccc(Br)cc1,0,0.1237847,19844 -75650,COc1cc(NC(=S)N2CCCCC2C)cc(OC)c1OC,0,0.27613282,9748 -75655,CC1CN(CCCCOc2ccc(F)cc2)CC(C)O1,0,0.28891453,9229 -75661,CN(C)C(=S)Nc1ccc2c(c1)OCO2,0,0.18216439,15385 -75672,C=CCNC(=S)N1CCc2c([nH]c3ccccc23)C1C,0,0.20999978,13454 -75690,O=C(Nc1ccccc1)Nc1c(F)cccc1F,0,0.18436038,15214 -75694,COc1cc(N=C(N)N=C(N)N)cc(OC)c1,0,0.16948707,16342 -75730,COc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.65130574,1506 -75763,Cc1cccc(OCC(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1,0,0.115028135,20458 -75765,CN(C)C(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,0,0.2486674,11126 -75775,Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.6169945,1868 -75789,CC(C)NC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1,0,0.17928019,15583 -75792,CC(C)OCCCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.16599987,16618 -75795,CC(=O)Nc1ccc(C(=O)NCCCOC(C)C)cc1,0,0.15360852,17563 -75801,COc1ccc(-c2nnc(SCC(=O)O)n2C)cc1OC,0,0.08382119,22329 -75822,COc1cc(C(=O)c2ccccc2Cl)c([N+](=O)[O-])cc1OC,0,0.5537571,2716 -75842,Cc1ccc(OCCSc2ncccn2)c(C)c1,0,0.27192935,9959 -75846,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1,0,0.7756159,522 -75869,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1,0,0.31295034,8299 -75873,O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1,0,0.8377004,244 -75890,O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.31683415,8144 -75892,CC1(C)CC(NC(=O)COc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.10706953,21000 -75897,Cc1[nH]c2ccccc2c1CCNC(=O)CCC(=O)c1ccccc1,0,0.17791474,15686 -75909,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(F)cc2)cc1,0,0.11529171,20438 -75922,CCC(C)NCCOc1ccccc1C,0,0.16932786,16352 -75936,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1ccncc1,0,0.11073688,20744 -75960,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccn1,0,0.156836,17308 -75979,Nc1nncn1C(=O)c1ccc(Cl)cc1Cl,0,0.1685361,16423 -75983,CC1CN(CCOc2ccccc2[N+](=O)[O-])CC(C)O1,0,0.24620697,11253 -75984,COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1,0,0.4117261,5327 -75988,CC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.23876755,11695 -75993,O=C(Nc1ccccc1F)Nc1ccccc1OC(F)F,0,0.29830608,8837 -76005,CC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1,0,0.42089003,5111 -76008,COc1ccc(NC(=S)NCc2cccs2)cc1OC,0,0.19766633,14296 -76011,Cc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)no1,0,0.2577461,10623 -76028,CCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1,0,0.18179744,15405 -76030,O=C(NCc1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.3059667,8544 -76049,Cc1cccc(NC(=O)CN2C(=O)CSC2=O)c1,0,0.12033184,20095 -76068,O=c1[nH]c2ccccc2nc1/C=C/c1ccc(F)cc1,1,0.871051,145 -76069,COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.099390194,21501 -76072,NS(=O)(=O)c1ccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1,0,0.21463083,13157 -76081,Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.38671672,5956 -76093,Cn1c(=O)c2c(nc(NNC(=O)C(F)(F)F)n2C)n(C)c1=O,0,0.25651574,10682 -76111,Cc1cccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2C)c1,0,0.12141656,20016 -76116,Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1Cc1ccccc1,0,0.5437124,2841 -76134,CNC(=S)Nc1ccc([N+](=O)[O-])c(C)c1,0,0.27695793,9706 -76137,CCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1,0,0.13780679,18846 -76144,COc1cccc(Nc2ccc(-n3ccnc3)nn2)c1,0,0.19268152,14633 -76148,Cc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1,0,0.20595042,13707 -76160,CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)cc1,0,0.73085696,824 -76164,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1,0,0.6663515,1363 -76168,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2)cc1,0,0.39466807,5742 -76183,CCOCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.108920835,20883 -76184,CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.101948656,21343 -76188,COCCCn1c(C)nnc1SCc1ccc(C(C)(C)C)cc1,0,0.30053118,8747 -76207,COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,0,0.6934584,1125 -76226,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc21,0,0.23472661,11928 -76232,Cn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1,0,0.26517332,10258 -76236,CC(C(=O)NCC1CCCO1)n1cc([N+](=O)[O-])cn1,0,0.09690817,21635 -76243,COC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1,0,0.112053044,20646 -76259,COc1ccccc1NC(=O)CCCc1nc(-c2ccc(OC)c(OC)c2)no1,0,0.24790595,11172 -76264,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1NS(C)(=O)=O,0,0.1398131,18657 -76287,COCCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.107474044,20974 -76289,CCOc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1,0,0.17088936,16237 -76300,CCC(=O)c1ccc(OCC(=O)O)c(OC)c1,0,0.14904684,17948 -76325,NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N,0,0.52451897,3145 -76332,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1,0,0.10395432,21207 -76333,CC(C)OP(=O)(OC(C)C)/C(Cl)=C/Nc1ccc([N+](=O)[O-])cc1,0,0.40695727,5431 -76352,CCOC(=O)c1ccccc1NC(=O)CSc1nncn1C,0,0.24804641,11159 -76373,CCC(C)NC(=O)Nc1ccc(C)cc1C,0,0.08734814,22149 -76398,Cc1c(C)n(CC(O)CNc2ccccc2)c2ccccc12,0,0.562114,2587 -76401,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.17692025,15779 -76440,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.430443,4885 -76451,CN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1,0,0.22123364,12684 -76464,FC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1,0,0.3439648,7199 -76465,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2740972,9843 -76479,COCCCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-],0,0.1880711,14950 -76489,COC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(OC)cc3)C2=O)cc1,0,0.14887276,17963 -76492,COc1ccc(C)cc1NC(=O)Nc1cnccn1,0,0.16223146,16901 -76509,COc1ccccc1NC(=O)N1CCCC1,0,0.14168392,18512 -76514,O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1,0,0.2926502,9069 -76546,COc1ccc(NC(=S)N2CCCCCC2)cc1OC,0,0.13869171,18771 -76549,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.19472733,14482 -76552,COC(=O)NNC(=S)Nc1ccc(Br)cc1,0,0.23135167,12115 -76554,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.29478392,8973 -76560,Cc1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.28302103,9453 -76575,CCN(CC)C(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.15800384,17223 -76576,NC(=O)c1ccc(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1,0,0.43251875,4839 -76612,COC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1,0,0.72228414,888 -76618,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1Cl,0,0.6347004,1676 -76627,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)cc1,0,0.2957477,8936 -76656,Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1,0,0.2793173,9600 -76674,Clc1ccccc1C1=CC(c2ccco2)n2nnnc2N1,0,0.3650277,6563 -76697,O=C(NCc1ccccc1Cl)C1CCCO1,0,0.16272691,16862 -76707,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1,0,0.2628865,10357 -76724,CC(Oc1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1,0,0.5163603,3260 -76735,CCc1cc2cccc(C)c2nc1SCC(=O)Nc1nonc1C,0,0.46864498,4076 -76750,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccccc1,0,0.17504573,15898 -76769,O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1cccnc1,0,0.6463389,1562 -76786,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2,0,0.50482994,3429 -76809,Cc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCO2)cc1,0,0.14954673,17905 -76813,Cc1ccc(NC(=S)N2CCCCC2CO)cc1C,0,0.2655798,10240 -76817,Cc1cc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)ccc1F,0,0.42091277,5108 -76821,C=CCN(c1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(C)(=O)=O,0,0.2224632,12612 -76826,Cc1cc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)ccc1F,0,0.23628268,11843 -76829,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.18774807,14968 -76831,Cc1cc2ncn(CS(C)(=O)=O)c2cc1C,0,0.22181924,12647 -76836,CC(C)CNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11005315,20790 -76839,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.2737935,9853 -76840,CCc1cc2ccccc2[nH]c1=S,0,0.317534,8117 -76843,CCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.17518686,15887 -76923,Cc1cc(C)cc(NC(=O)NC(C)C2CCCO2)c1,0,0.13952765,18689 -76927,Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC1,0,0.22999617,12189 -76939,O=C(NCCCn1ccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.06892551,22882 -76967,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.15903312,17135 -76975,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.24072678,11563 -76998,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1,0,0.10284389,21276 -77001,COc1cccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.27565777,9777 -77006,C=CCOc1ccc(Br)cc1CNCC,0,0.32267714,7915 -77010,O=C(CNS(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.09889191,21527 -77013,CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.292066,9090 -77020,O=[N+]([O-])c1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1,0,0.3988382,5631 -77032,CN(C)S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.12680161,19632 -77034,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1,0,0.23421556,11956 -77042,Cc1cccc(NC(=O)Nc2ccccn2)c1C,0,0.19076493,14768 -77043,CCC(CC)NC(=O)Nc1ccccc1C(F)(F)F,0,0.19275607,14626 -77077,CCCCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.35836697,6760 -77084,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc2nsnc12,0,0.48823166,3710 -77088,COC(=O)CNC(=O)c1cccc(-c2ccc(OC)cc2)c1,0,0.15585968,17395 -77107,COc1ccc(CCN(C)C(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1OC,0,0.18708955,15021 -77115,Cc1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.16384622,16779 -77122,Cc1c(Cl)cccc1NC(=O)N1CCCC1,0,0.14576422,18208 -77134,COc1cccc(NC(=O)Nc2ccccc2Br)c1,0,0.26614594,10212 -77143,NC(=S)N/N=C/c1coc2ccc(Cl)cc2c1=O,0,0.5647174,2547 -77159,CCc1ccc(NC(=O)Nc2ccncc2)cc1,0,0.23286971,12028 -77189,COc1cccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.20389426,13857 -77199,O=c1[nH]c2ccc(F)cc2[nH]c1=O,0,0.18731105,15006 -77208,N#Cc1cccnc1Nc1ccc(Cl)cc1,0,0.40139577,5553 -77210,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.31663623,8151 -77226,C=CCNC(=O)CC(=O)N/N=C/c1cccs1,0,0.24090265,11552 -77229,CN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1,0,0.1786844,15629 -77233,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.36140168,6665 -77252,CC(C)CCN1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.28185862,9498 -77268,COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc1,0,0.23518561,11902 -77294,COc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O,0,0.14896412,17956 -77311,CCOc1ccc(NC(=S)NNC(=O)CC(C)O)cc1,0,0.26028872,10488 -77313,Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1Br,0,0.2511473,11005 -77324,O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.24409926,11367 -77331,Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c1,0,0.4907293,3667 -77332,CCOc1ccc(N2C(=O)CN(CC(=O)OC)C2=S)cc1,0,0.1721669,16133 -77349,O=C(CCCOc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.20603448,13699 -77484,Cc1c(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)n(-c2ccccc2)n1C,0,0.34511045,7165 -77493,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.17200309,16152 -77498,CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.49393043,3612 -77511,CC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1,0,0.23289971,12025 -77527,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1,0,0.10642105,21045 -77543,COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)C(C)C,0,0.23780474,11748 -77553,Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.41332465,5293 -77631,Cc1ccccc1OCc1nnc(SC(C)C(=O)O)n1Cc1ccccc1,0,0.16457179,16728 -77652,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,0,0.15031785,17852 -77653,CCN(CC)C(=S)NC(=O)Cc1ccccc1,0,0.16429943,16745 -77673,Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.60630184,1995 -77680,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)O,0,0.21454647,13163 -77681,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)O,0,0.3013384,8718 -77683,CCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1,0,0.5111575,3337 -77687,COc1ccc(C(NC(=O)C(C)C)c2ccc3cccnc3c2O)cc1,0,0.70738184,1009 -77707,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccc1O,1,0.9409633,23 -77732,O=C(O)C1CCCCC1C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.17480853,15916 -77740,NC(N)=NC(N)=Nc1ccc2ccccc2c1,0,0.31282055,8302 -77747,O=c1c2ccccc2cnn1Cc1cccc(Br)c1,0,0.3433797,7222 -77749,CCc1ccc(N2C(=O)CN(CC(=O)OC)C2=S)cc1,0,0.17209904,16143 -77766,COCc1cc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)ccc1OC,0,0.27668345,9721 -77774,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c1C,0,0.6446282,1575 -77792,Cc1cc(C)n(CCN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.16147913,16955 -77810,COc1ccc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)cc1OC,0,0.15761206,17245 -77830,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCSCC1,0,0.17145847,16199 -77843,CC(=O)N1CCCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1,0,0.4905691,3669 -77848,CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCOCC1,0,0.20924169,13496 -77855,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccc(F)cc1,0,0.2904401,9169 -77908,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc1OC,0,0.06743405,22916 -77928,COc1c(C)cc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1C,0,0.45002195,4425 -77936,O=C(c1cc(F)ccc1F)C1CCCN(Cc2ccc3nonc3c2)C1,0,0.28319472,9446 -77971,COC(=O)c1cccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)c1,0,0.12980077,19408 -78058,COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(F)c1,0,0.4349016,4784 -78094,Cc1ccn2c(CNCCn3nc(C)cc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.33370185,7545 -78109,Cc1ccccc1CC1(CO)CCCN(Cc2cn[nH]c2-c2ccccc2)C1,0,0.5344799,2980 -78233,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2csc(C)n2)CC1,0,0.16060518,17018 -78253,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)COC)CC1,0,0.12672049,19646 -78256,Cn1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cn1,0,0.04258155,23302 -78277,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(OC)cc1OC,0,0.09129981,21940 -78299,COC(=O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)CC1,0,0.35564613,6854 -78307,CCOc1ccccc1CN1CCN(Cc2ccon2)CC1CCO,0,0.2527048,10904 -78324,COc1cccc(C(=O)N2CCN(Cc3nc(CC4CC4)no3)CC2)c1,0,0.10259234,21295 -78366,CCN(CCn1cccn1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.20093411,14053 -78397,CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)s1,0,0.7330418,803 -78425,OCCC1CN(Cc2cccc3nccnc23)CCN1Cc1ccc(F)cc1,0,0.34879646,7065 -78522,CC(C)CN1CCNC(=O)C1CC(=O)NCCc1ccc(C(F)(F)F)cc1,0,0.09545364,21719 -78587,CC(C)(CO)CNC(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.11822907,20246 -78613,CN(Cc1ccc(F)cc1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.43881923,4693 -78614,CCn1ncc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1C,0,0.12831494,19506 -78628,CC(C)CN1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.22534339,12443 -78644,COc1cccc(CC2(CO)CCCN(Cc3cnn(-c4ccccc4)c3)C2)c1,0,0.38773322,5925 -78669,COc1ccc(OC)c(CN2CCC(CO)(CCOc3ccccc3)CC2)c1,0,0.402106,5543 -78706,CN(C)C(=O)CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.16719924,16529 -78730,COc1ccc(F)cc1C(=O)C1CCCN(Cc2c[nH]c3ccccc23)C1,0,0.5383918,2926 -78742,OCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCN1Cc1ccccc1,0,0.60265213,2038 -78755,O=C(NCc1cccc(Cl)c1)c1cc(COc2ccc3ncccc3c2)on1,0,0.5256337,3133 -78765,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.14559186,18217 -78782,CC(C)n1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cn1,0,0.28939068,9210 -78846,CC(C)C(O)C1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.27611056,9750 -78857,CC(NC(=O)CCc1nnc(C2CCCCC2)o1)c1ccc(F)cc1,0,0.108276784,20927 -78863,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3snnc3C)C2)cc1C,0,0.25262496,10909 -78867,COc1cccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)c1,0,0.20666873,13653 -78871,OC[C@@H]1CCCN1Cc1nc(-c2cccs2)no1,0,0.16634502,16587 -78891,CSc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.15567225,17408 -78940,CC(C)CCN1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.235595,11884 -78993,CCc1ccc(CN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)nc1,0,0.1775132,15729 -79017,COCc1cc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1OC,0,0.39383698,5772 -79062,COc1ccc(CC(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.14304139,18415 -79077,COc1cccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)c1,0,0.09281574,21861 -79099,CC(C)N1CCN(Cc2cccs2)CC1CCO,0,0.22381525,12529 -79107,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.21345928,13241 -79120,OCC1(Cc2ccccc2)CCN(Cc2cccc(F)c2F)CC1,0,0.34989834,7034 -79141,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1,0,0.07017619,22843 -79150,Cc1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)s1,0,0.187863,14962 -79189,O=C(NCCCn1cccn1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.33567736,7477 -79211,CCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,1,0.11743845,20299 -79248,Cc1nn(C(C)C)c(C)c1CN1CCN(Cc2ccsc2)C(CCO)C1,0,0.1987122,14214 -79282,COc1cccc(CN2CCN(Cc3[nH]c4ccccc4c3C)CC2CCO)c1,0,0.66188014,1398 -79313,CSCC(C)N1CCC(CO)(CCCc2ccccc2)CC1,0,0.22557206,12433 -79319,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc1,0,0.083842754,22325 -79354,CC(C)CCN1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.19610871,14400 -79371,OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1,0,0.25857425,10581 -79378,O=C(CCc1nnc(CCCc2ccccc2)o1)NCC(F)(F)F,0,0.12102762,20052 -79403,CCOC(=O)N1CCC(N2CCCC(CO)(Cc3cccc(OC)c3)C2)CC1,0,0.13073957,19340 -79475,Cn1cc(CN2CCCC(CO)C2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.58566856,2259 -79476,C=CCNC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.17662373,15796 -79518,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cn(C)nc1C,0,0.07158383,22797 -79533,CCOc1ccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)cc1,0,0.4508666,4407 -79586,CN(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.19874215,14211 -79593,CC(NC(=O)CCc1nnc(-c2ccccc2)o1)c1ccccc1,0,0.14742987,18078 -79608,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)nn1C,0,0.060088813,23086 -79637,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1,0,0.08331005,22349 -79649,CC(C)=CCN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.24209005,11484 -79716,Cc1ccsc1C(=O)C1CCCN(Cc2cnn(C(C)C)c2)C1,0,0.21604897,13062 -79718,CC(C)=CCN1CCN(Cc2cccnc2)CC1CCO,0,0.22591677,12412 -79722,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cccc(F)c1F,0,0.06623878,22949 -79732,COC(=O)CCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.17367128,16020 -79742,COc1cccc(C(=O)C2CCCN(Cc3ccon3)C2)c1,0,0.16626173,16596 -79769,Cc1ccc(CN2CCN(Cc3ccccn3)CC2CCO)cc1,0,0.22760609,12322 -79778,COc1cccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c1OC,0,0.31051967,8383 -79786,CCn1cc(CNC(=O)c2cc(COc3ccc(F)cc3F)on2)cn1,0,0.24191785,11491 -79808,COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)cc2F)C1,0,0.29727978,8882 -79831,COc1cc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)cc(OC)c1OC,0,0.6237811,1804 -79838,O=C(c1cccc(Cl)c1)C1CCCN(Cc2ccon2)C1,0,0.22495867,12465 -79861,COc1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1OC,0,0.17125747,16213 -79867,CC(=O)N1CCC(N2CCCC(C(=O)c3cccc(Cl)c3)C2)CC1,0,0.10366111,21230 -79890,O=C(NC1CCc2ccccc21)c1cc(COc2c(F)cccc2F)on1,0,0.42359313,5062 -79893,COc1ccc(Cc2noc(CN(C)CC(O)c3ccccc3)n2)cc1OC,0,0.32080266,7988 -79916,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCC(F)(F)F,0,0.11050367,20760 -79936,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnccn2)CC1,0,0.1281145,19519 -79977,Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1,0,0.18144555,15428 -79996,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1,0,0.244521,11351 -80015,CCC(=O)NC(c1ccc(OC)cc1)c1cc(Cl)c2cccnc2c1O,0,0.78124243,490 -80020,CC(O)C(=O)N/N=C/c1ccccc1C(=O)O,0,0.13076207,19335 -80023,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)cc1,0,0.13186195,19264 -80026,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.16989347,16318 -80029,Cc1ccn(CC(C)C(=O)O)n1,0,0.113542095,20539 -80050,O=C(O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1O,0,0.19040997,14789 -80052,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1,0,0.3650219,6564 -80062,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2)cc1OC,0,0.124442674,19796 -80079,Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1,0,0.5524224,2739 -80083,CCn1nc(C(C)C(=O)O)c2ccccc2c1=O,0,0.14915934,17939 -80088,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.47771996,3917 -80092,CC(=O)NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S,0,0.62051123,1837 -80096,CCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.17328301,16042 -80111,CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.28523052,9368 -80130,O=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21,0,0.15592408,17387 -80150,Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1,0,0.15476249,17469 -80154,COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.4840917,3797 -80160,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccs2)c1,0,0.24139337,11526 -80167,CNS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.20501202,13780 -80171,Cc1cccc(OCC(=O)Nc2ccccc2F)c1,0,0.19024439,14798 -80176,O=C(O)C1CC(O)CN1C(=S)Nc1ccccc1,0,0.16654697,16568 -80178,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c(OC)c1,0,0.120074935,20114 -80181,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.47597143,3950 -80198,Cc1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c(C)c1,0,0.28629956,9326 -80219,CCC(C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.11339458,20553 -80244,CCCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1,0,0.46813497,4087 -80294,CN1CCC(=NNC(=O)CSc2ccc(Cl)cc2)CC1,0,0.2753222,9792 -80301,Cc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1C,0,0.118976615,20196 -80405,O=[N+]([O-])c1cccc(-c2cn3ccccc3n2)c1,0,0.35289264,6934 -80415,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Br)cc1,0,0.083929546,22322 -80434,CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14359748,18367 -80443,CCc1ccccc1NC(=O)CNCc1ccccc1,0,0.20502435,13776 -80464,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)no1,0,0.18426943,15216 -80472,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1C,0,0.11503207,20457 -80476,O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccco1,0,0.68386394,1188 -80481,CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(C)c2)C1,0,0.1246729,19779 -80504,NC(=S)N/N=C/c1cccc(O)c1O,0,0.4024136,5537 -80507,CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.18264969,15342 -80510,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCC(C(N)=O)CC1,0,0.044161126,23292 -80528,CNS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.10290827,21269 -80541,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC,0,0.20415023,13843 -80544,Cc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.42322144,5069 -80551,Cc1c(C=O)c2ccccc2n1CC(=O)O,0,0.3617117,6656 -80556,O=C(O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.1175908,20293 -80557,COc1ccccc1-c1nnc(SCC(=O)O)n1-c1ccc(C)cc1,0,0.16587669,16634 -80571,O=C(O)CCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O,0,0.12068827,20077 -80584,CS(=O)(=O)n1nc(-c2ccco2)nc1N,0,0.13811249,18816 -80586,C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12576206,19701 -80613,Cc1nn(C(C)C(=O)O)c(=O)c2ccccc12,0,0.088831015,22075 -80615,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1NC(C)=O,0,0.33655658,7443 -80619,COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.2731764,9894 -80631,COc1ccc(N(C(C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.1457111,18210 -80636,O=C(c1cccc(F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.2749831,9808 -80651,CC(C)n1nc(CC(=O)O)c2ccccc2c1=O,0,0.11655592,20365 -80677,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(C(=O)O)C(C)C,0,0.53683126,2946 -80680,Cc1ccc(C)c(N2CC(C(=O)O)CC2=O)c1,0,0.11734895,20305 -80697,CS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.20862171,13532 -80702,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.07619393,22652 -80708,CCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1,0,0.19147062,14722 -80719,O=S(=O)(NN=C1CCCCC1)c1ccccc1,0,0.19959402,14150 -80760,CC(C)(O)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.2432347,11418 -80785,CC1(C)C([N+](=O)[O-])C(c2ccccc2O)NC(c2ccccc2O)C1[N+](=O)[O-],0,0.4522297,4378 -80792,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.46714318,4108 -80798,Cc1ccc(S(=O)(=O)NCCCC(=O)O)cc1,0,0.13671562,18928 -80810,Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1,0,0.77132595,552 -80812,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.10485359,21151 -80844,Cc1ccnn1CCC(=O)O,0,0.1566927,17324 -80845,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1,0,0.1481255,18022 -80857,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.18257782,15347 -80867,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1,1,0.5284787,3079 -80871,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.12836674,19501 -80898,O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.2183138,12890 -80902,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13564262,19007 -80903,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.11016199,20785 -80939,O=C(O)CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.16486752,16706 -80948,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1,0,0.17102149,16228 -80976,O=C(O)CSc1nc2ccccc2n1C1CCCCC1,0,0.20819575,13557 -80991,CC1(C)CC2(CC(c3ccc(F)cc3)c3ccc(O)cc3O2)NC(=S)N1,0,0.71141666,978 -80993,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1,0,0.35392278,6903 -80997,O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1)OCCO3,0,0.19460946,14494 -81011,COc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl,0,0.26827484,10123 -81032,O=c1[nH]c2ccccc2c(O)c1-c1ccccc1[N+](=O)[O-],0,0.65052456,1512 -81044,O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccn2)CC1,0,0.15583023,17396 -81064,COc1cccc(Nc2ccccc2C(=O)O)c1,0,0.18955214,14858 -81075,O=c1oc2ccccc2c(Nc2ccccc2O)c1[N+](=O)[O-],0,0.61372286,1900 -81076,Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c(C)c1,0,0.07694925,22615 -81087,CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1849734,15175 -81093,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,1,0.47451612,3971 -81100,COc1cc(C(=S)N2CCOCC2)ccc1O,0,0.17345145,16035 -81102,CCC(=O)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.35925055,6731 -81119,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.10825225,20929 -81136,Cc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)NC(=S)N1)O2,0,0.70948046,992 -81146,CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1,0,0.11410226,20505 -81148,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,0,0.18470441,15191 -81149,Cc1nn(CC(=O)N2CCCc3ccccc32)c(C)c1[N+](=O)[O-],0,0.19010256,14810 -81151,CC(=O)NC1C(OCc2cccc(Br)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.18634093,15065 -81154,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1,0,0.51011795,3354 -81166,O=C(Nc1ccc2ncccc2c1)c1ccccc1Cl,0,0.38463902,6015 -81177,CN(C)c1ccc(/C=N/N=C(N)N)cc1[N+](=O)[O-],0,0.36292836,6620 -81191,C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc(C)c(C)c2c1=O,0,0.6327814,1700 -81199,CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,1,0.63854444,1647 -81230,Cc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)o1,0,0.48464197,3785 -81236,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1,0,0.3140292,8245 -81244,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1,0,0.19942884,14160 -81256,CC(C)(C)C(=O)COC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.103061445,21259 -81257,O=C(OCc1ccc(Br)cc1)c1ccncc1,0,0.22309066,12566 -81270,COc1ccc(OC)c(-c2csc(N(C)C(=O)Cc3ccccc3)n2)c1,0,0.5834246,2288 -81274,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCC2CCCO2)cc1,0,0.1198953,20121 -81287,Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.1892004,14885 -81309,Nc1ccc(/C=C/C(=O)c2cccs2)cc1,0,0.9040733,61 -81316,Cc1ccsc1/C=N/NC(=O)CC(=O)NCC(C)C,0,0.16114609,16981 -81323,CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.19343942,14571 -81326,Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-],0,0.17658511,15798 -81331,CCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.5925598,2168 -81391,CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(Br)c1,0,0.08407599,22316 -81398,CN(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1[N+](=O)[O-],0,0.48521212,3768 -81434,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.12512496,19745 -81450,COC(=O)CCCCC1SCC2NC(=O)NC21,0,0.123632334,19856 -81485,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1,0,0.44335434,4583 -81496,NC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.14954661,17906 -81498,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc(F)c(Cl)c1,0,0.2913535,9119 -81508,O=c1[nH]c2ccccc2nc1/C=C/c1ccc(O)cc1,1,0.87932503,117 -81532,CCN(CC)CCSc1nc2ccc(OC)cc2[nH]1,0,0.2773989,9686 -81545,N=c1c2c(n(Cc3ccc([N+](=O)[O-])cc3)c3c1CCC3)CCCC2,0,0.7144365,948 -81552,O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1,0,0.39242497,5802 -81569,COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.49089545,3664 -81577,C=CCNC(=S)Nc1cc(C)ccn1,0,0.17057216,16265 -81591,COc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1,0,0.29488096,8970 -81606,Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CC(O)COc1ccccc1,0,0.17152433,16195 -81621,CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1,1,0.5085772,3373 -81625,CC(C)(C)N1CC(C(=O)O)CC1=O,0,0.16586474,16635 -81632,O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1F,0,0.21120381,13382 -81634,CCOC(=O)Cc1csc(NC(=O)/C=C\c2ccccc2Cl)n1,0,0.58377,2281 -81649,O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.33926132,7348 -81650,Cc1cc(C)nc(NC(=O)c2c(Cl)cccc2Cl)n1,0,0.36303258,6617 -81657,C#CCOc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC#C)n1,0,0.43300495,4825 -81673,O=C(Nc1nnc(-c2cccc(F)c2)s1)Nc1ccccc1F,0,0.42797083,4943 -81681,O=C(O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.20532623,13757 -81683,O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.25591236,10719 -81691,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,0,0.22266363,12599 -81696,Cc1cc(C(=O)NCCC2=CCCCC2)ccc1[N+](=O)[O-],0,0.15231623,17683 -81720,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C)c1,0,0.20732954,13609 -81753,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccncc1,0,0.21947072,12804 -81764,Cc1cc(C=C(C#N)C#N)ccc1N1CCCC1,0,0.52361256,3159 -81787,Cc1ccc(C(=O)N(CC#N)CC#N)cc1C,0,0.28418443,9414 -81793,CCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.2069082,13642 -81797,Cc1cc(C)c2c(CC(=O)O)c(C)[nH]c2c1,0,0.37869078,6168 -81835,CCOc1ccccc1Nc1cc(C)nc2nnnn12,0,0.25714222,10645 -81855,COc1ccc(NC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.21945985,12806 -81858,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,0,0.2697292,10057 -81860,COc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.55099034,2755 -81866,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.083417855,22340 -81898,CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.29164988,9103 -81901,CCOc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O,0,0.22905464,12234 -81926,CC(C)OCC1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1,0,0.16867611,16405 -81927,COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.7136584,957 -81941,CC[n+]1c(/C=C(\C)OC)sc2ccccc21,0,0.4296599,4906 -81957,CCCn1cc2c(c1-c1ccc(C)cc1)c(=O)n(C)c(=O)n2C,0,0.3122991,8323 -81969,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1,0,0.08330506,22351 -81981,CCN(c1ccccc1)P(=O)(Nc1ccccc1)Nc1ccccc1,0,0.4847256,3783 -81999,Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl,0,0.21008116,13445 -82029,O=[N+]([O-])c1ccc(N2CCOCC2)cn1,0,0.20189378,13979 -82031,CC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1,0,0.2947303,8974 -82035,CCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,0,0.57071966,2469 -82038,COc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O,0,0.5751412,2403 -82053,CC[N+](CC)(CC#CCO)CC#Cc1ccccc1,0,0.31821746,8084 -82054,CCCCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.34065235,7299 -82071,CCN(CC)c1cc(NCCO)c([N+](=O)[O-])c2nonc12,0,0.4971667,3556 -82082,Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.47226292,4006 -82101,C=CCSc1ncc(C(=O)OCC)c(N)n1,0,0.2990171,8808 -82104,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1,0,0.30479658,8586 -82112,Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1cccs1,0,0.39397076,5767 -82117,COCc1cc(C)nc(SC)c1C#N,0,0.2875672,9274 -82123,COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1,0,0.40863833,5390 -82142,Nc1cccc(-c2ccc(CO)o2)c1,0,0.3660966,6540 -82144,CC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccccc13)C2=O,0,0.2688371,10101 -82155,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.1986323,14224 -82182,Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.21283244,13284 -82192,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1,0,0.15827307,17198 -82195,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.2702133,10040 -82203,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Br)cn1,0,0.8005339,404 -82207,CCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1,0,0.38745037,5932 -82210,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.14910783,17942 -82212,CCCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.5847934,2269 -82227,COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1,0,0.18202557,15392 -82259,O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(C(=O)O)cc1,0,0.2733701,9882 -82261,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.27278072,9913 -82287,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccncc2)c1,0,0.17970607,15553 -82295,Cc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1C,0,0.16550876,16664 -82304,CCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.110710286,20747 -82336,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.20612155,13693 -82337,O=C1CCC2=C(CCCC2=O)N1,0,0.21242751,13304 -82353,CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,0,0.3931884,5784 -82355,Cc1cc(C)n2c(SCC(=O)NC3CCCCC3)nnc2n1,0,0.11339789,20552 -82377,Cc1nccn1-c1ccc(C=O)cc1,0,0.27719107,9696 -82397,Cc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1,0,0.6723272,1298 -82398,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCCO2,0,0.16332968,16824 -82400,Cc1ncc([N+](=O)[O-])n1Cc1ccccc1F,0,0.23500788,11912 -82415,CCc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CCCC3,0,0.5508207,2757 -82419,Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.34751967,7102 -82422,O=C1N=c2ccccc2=C1c1sc(Nc2ccc(O)cc2)nc1O,0,0.8175281,317 -82440,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.06716631,22925 -82443,OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1,0,0.30050814,8749 -82447,Cc1ccccc1C(=O)NCCN1CCOCC1,1,0.13759995,18863 -82448,CCOC(=O)c1cn2ccc(C)cc2n1,0,0.2648219,10275 -82449,CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1,0,0.075209565,22687 -82453,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.06498839,22983 -82466,Cc1ccc(NC(=O)CC2CC(C)OC2=O)cc1,0,0.13250726,19231 -82489,CCN(CC)CCCNc1ncnc2ccccc12,0,0.31446105,8230 -82500,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.23747057,11772 -82518,CCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.4060775,5451 -82531,C=CCn1c(C)nc2ccccc2c1=O,0,0.23977862,11626 -82535,Cc1nc(N2CCOCC2)sc1C=O,0,0.2291125,12231 -82577,COc1ccc(-c2noc(-c3ccoc3C)n2)cc1OC,0,0.26508597,10263 -82579,CCC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.12564796,19711 -82582,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.18818736,14944 -82583,CCn1c(C)nc2cc(N)ccc21,0,0.24436043,11355 -82589,CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21,0,0.6303498,1730 -82620,O=C(NCCO)c1cc2cc(Cl)cc(Cl)c2oc1=O,0,0.3911552,5829 -82634,CCOc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O,0,0.35367352,6916 -82635,COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)C)CC2)cc1,0,0.3562597,6834 -82641,N#Cc1ccsc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.2759977,9758 -82643,COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1,1,0.76154786,621 -82677,CCOc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.15572338,17404 -82692,CC(C)NC(=O)CC(=O)N/N=C\c1ccccc1C(=O)O,0,0.15536211,17426 -82709,CCOC(=O)c1c(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])sc(C)c1C,0,0.44494402,4543 -82711,COc1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.11467585,20486 -82727,CN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.15113577,17775 -82745,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.09755892,21596 -82746,NC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.26290014,10354 -82753,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.4717654,4013 -82757,O=C(CC1SC(=Nc2ccccc2)N(CCO)C1=O)Nc1ccccc1,0,0.25653312,10680 -82767,CC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1,0,0.6434741,1595 -82790,CC(=O)NCCc1nc2ccccc2n1CCOc1ccccc1,0,0.25083584,11028 -82791,CC(=O)NCCc1nc2ccccc2n1CCOc1ccccc1C,0,0.30853653,8447 -82794,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14118701,18554 -82817,Cn1cc(C=O)c2ccccc21,0,0.32923493,7684 -82826,COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1,0,0.39492399,5732 -82836,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.15921824,17129 -82849,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccs1,0,0.38196936,6077 -82870,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1,0,0.42481276,5021 -82880,COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.62416834,1798 -82898,COC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.07408281,22718 -82929,COCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.09076179,21968 -82987,Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2c1C,1,0.816468,323 -83008,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3C)n2)CC1,0,0.3945633,5747 -83044,COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.35631,6832 -83054,CN(Cc1ccccc1)C(=O)N1CCOCC1,0,0.07552675,22678 -83064,O=C(NCCc1cccs1)c1ccc(Cl)c(Cl)c1,0,0.3313627,7603 -83078,CCOC(=O)C(=O)Nc1nnc(COc2ccccc2)s1,0,0.20918153,13502 -83081,CCC(CC)C(=O)N1CCN(c2ccccc2)CC1,0,0.20338388,13889 -83112,COc1ccc(C=O)cc1Oc1nc(Cl)ncc1F,0,0.5722578,2444 -83113,CCC(=O)c1ccc(OCC(=O)N2CCCC2)c(OC)c1,0,0.09467165,21770 -83120,COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1,0,0.33542362,7490 -83138,Cn1c(-c2ccccc2)c(C=O)c2ccccc21,0,0.6949841,1115 -83143,COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC,1,0.55560434,2686 -83221,CCCCCc1ccc(-c2ccc(OCC)cc2)nc1,0,0.4666768,4125 -83224,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.22125274,12683 -83250,C/C(=N\NC(=O)COc1c(C)cccc1C)c1cccs1,0,0.26543236,10247 -83266,CCOCCCNC(=S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N,0,0.82560706,285 -83269,CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.57592374,2389 -83290,CCCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.40316394,5511 -83293,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.36808065,6482 -83325,CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.17772226,15708 -83340,Clc1cccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)c1Cl,1,0.8376785,245 -83342,CCOCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.09715562,21619 -83353,COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1,0,0.29379907,9013 -83380,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)c(F)c1,0,0.27348357,9875 -83401,COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)n2)c1,0,0.7462265,710 -83402,Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c1,0,0.14783828,18051 -83405,CCN(CC)C(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O,0,0.2169198,12989 -83408,COC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O,0,0.16513896,16685 -83419,CCOCCCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.25971788,10515 -83428,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)c1,0,0.74230325,738 -83478,CCOC(=O)CNC(=O)CNC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O,0,0.21193479,13338 -83497,Cc1cc(C)c(C#N)c(SCc2ccccc2F)n1,0,0.43521938,4777 -83504,COCCn1nnnc1C(CC(C)C)N1CCN(c2nc3ccccc3s2)CC1,0,0.28816113,9256 -83505,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2cccs2)CC1,0,0.11406492,20508 -83508,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.092254266,21890 -83515,COc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.08040539,22485 -83523,CN(C)C(=O)Oc1ccnc2cc(Cl)ccc12,0,0.23040459,12168 -83525,CC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC(C)O1,0,0.175007,15900 -83560,CCOc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1,0,0.45038965,4417 -83579,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.058546707,23114 -83601,CC(=O)NC1C(Oc2ccc(C=O)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.36823663,6473 -83605,O=C1NC(=Nc2ccccc2)SC1Cc1ccccc1,0,0.3577224,6786 -83612,OCC(O)C1OC(Nc2ccc(Br)cc2)C(O)C1O,0,0.35933542,6729 -83626,C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.3041954,8600 -83645,CCCC(=O)NC(Oc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl,0,0.30142513,8713 -83655,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2F)c1C,0,0.45326844,4362 -83675,COC(=O)c1ccc(Oc2cc(C)nc(Cl)n2)cc1,0,0.3532731,6926 -83686,CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.3490393,7058 -83706,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.15311602,17606 -83717,COC(=O)CN1C(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.18328808,15289 -83727,COc1ccc(CCNC(=O)Cc2cccs2)cc1OC,0,0.1391241,18726 -83737,O=c1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12,0,0.3810963,6101 -83742,Nc1nc(-c2ccc(F)cc2)cs1,0,0.32149923,7952 -83759,O=C(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.16640818,16582 -83800,CCOCCCNC(=S)Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC,0,0.27044204,10028 -83812,CCN=C1SC(CC(=O)NC(C)c2ccccc2)C(=O)N1CC,0,0.1209863,20055 -83838,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1,0,0.16743177,16508 -83894,OCCOCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.21109994,13387 -83899,C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1,0,0.31640917,8161 -83910,CCC(=O)Nc1sc(C(=O)Nc2ccccc2OC)c(C)c1C(=O)OC,0,0.33071738,7632 -83912,Nc1ccc(NC(=O)c2ccco2)c(Cl)c1,0,0.27314636,9897 -83917,CCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1,0,0.25243583,10925 -83939,N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccncc1,0,0.17265944,16094 -83940,N/C(=N\OC(=O)Cc1ccccc1)c1ccncc1,0,0.15635395,17355 -83953,COCCCNC(=O)/C(C#N)=C/c1cc(C)[nH]c1C,0,0.5353626,2966 -83955,COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.65818405,1433 -83957,CC(C)C12CN3CC(C(C)C)(CN(C1)C3(C)C)C2=O,0,0.3506259,7002 -83972,CC(C)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.40027538,5589 -83989,O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-],0,0.7382959,761 -83990,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC(C)C)c(OC)c1,0,0.103830166,21217 -84006,O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccccc12,1,0.6274936,1770 -84007,Nc1ccccc1C(=O)Nc1nccs1,0,0.21251823,13298 -84056,Cc1cccc(C(=O)NNC(=O)c2ccc(Br)cc2)c1,0,0.17782581,15694 -84063,CN1CCN(C(=O)Nc2ccccc2)CC1,0,0.16582918,16637 -84069,NNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.2643469,10296 -84072,O=[N+]([O-])c1cc(Cl)ccc1N1CCOCC1,0,0.25074568,11032 -84084,C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccco1,0,0.15133256,17760 -84107,CCc1nc2ccccc2c(C(=O)NCc2ccccc2)c1C,0,0.5265205,3116 -84111,CC(C)(C)C(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.3844915,6020 -84117,CN(C)C(=O)c1c2c(nc3ccccc13)CCCC2,0,0.3225622,7922 -84122,CC(NC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.46811032,4089 -84126,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1OC,0,0.1716354,16183 -84136,COC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(C(=O)OC)c1,0,0.19681628,14349 -84138,COc1ccccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.40205604,5544 -84154,CC(Cc1c[nH]c2ccccc12)NC(=O)OCC[N+](C)(C)C,0,0.2150338,13124 -84155,COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1,0,0.5465262,2808 -84157,COc1ccc(-n2c(C)c(C(C)=O)c3cc(OCC(N)=O)ccc32)cc1,0,0.42221484,5085 -84159,CC(C)(C)C(=O)Nc1nnc(-c2cccs2)s1,0,0.3410612,7290 -84180,Cn1c(CNC(=O)OC(C)(C)C)n[nH]c1=S,0,0.12193808,19973 -84183,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.28126782,9521 -84189,Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1,0,0.19486393,14473 -84195,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0,0.18723576,15013 -84222,CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1,0,0.30064777,8743 -84237,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.23831841,11723 -84241,CCCc1nc2ccccc2n1CC(O)COc1ccc(NC(C)=O)cc1,0,0.3775819,6195 -84247,CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCC3CCCO3)c12,0,0.12425485,19810 -84248,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.15455015,17490 -84251,Cc1cccc(OCc2n[nH]c(=S)o2)c1C,0,0.24462563,11343 -84253,[O-][n+]1onc2c1CCc1[nH]c(-c3ccccc3)nc1-2,0,0.5067779,3399 -84285,Cc1nnc(SCC(=O)NNC(=O)c2ccco2)n1-c1ccccc1,0,0.09767774,21591 -84294,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C,0,0.7557155,659 -84295,Cc1cc(C)n(CC(O)COc2c(C)cccc2C)n1,0,0.27871966,9624 -84307,COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.6925043,1132 -84318,O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl,0,0.5211483,3199 -84322,CCc1nn2c(N(C)CCO)cc(C)nc2c1-c1ccc(F)cc1,0,0.37223318,6357 -84326,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1,0,0.3102995,8390 -84353,CCOc1ccc(NCC(=O)NNC(=S)Nc2ccccc2)cc1,0,0.38478607,6012 -84361,O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1,0,0.08713616,22160 -84389,CCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1,0,0.4297783,4902 -84390,Cc1c(NC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.17192267,16161 -84394,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccc(N3CCOCC3)cc2)c1,0,0.18780218,14965 -84399,C=C(C)C(=O)Nc1nnc(-c2ccccc2C)s1,0,0.27111465,9990 -84407,COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1OC,0,0.21975727,12784 -84410,CC(C)=C1SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O,0,0.48967782,3685 -84423,CC(NC(=O)C(=O)NCCCn1ccnc1)c1ccccc1,0,0.136271,18968 -84426,CCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F,0,0.27598858,9760 -84433,COc1ccc2nc(C)c(C(N)=O)cc2c1,0,0.3051242,8574 -84441,CCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1,0,0.24913442,11106 -84444,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1,0,0.17241994,16116 -84457,Cn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,0,0.18975241,14837 -84459,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.22505675,12461 -84461,CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C,0,0.44688848,4495 -84480,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2F)cc1,0,0.21501426,13126 -84510,CC(C)CCOc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.21689351,12992 -84519,CC(C)Oc1ccc(CCN=C(N)N=C(N)N)cc1Cl,0,0.31788725,8094 -84542,CC1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)O1,0,0.1629229,16849 -84552,COc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.4092685,5373 -84581,CNCC(O)Cn1c2c(c3ccccc31)CCCC2,0,0.28472605,9387 -84596,CCOc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1,0,0.45974246,4234 -84603,COc1ccc2oc(=O)c(C(=O)C[n+]3cccc(C)c3)cc2c1,0,0.38989717,5860 -84609,Cc1cccc(NC(=S)N/N=C(\c2ccccc2)C(C)C)c1,0,0.44574168,4526 -84624,Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)c1,0,0.116318844,20374 -84635,O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)OCO2,0,0.21388872,13211 -84637,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)s2)cc1,0,0.241551,11515 -84650,N#Cc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.60590124,2005 -84656,CN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.22229291,12624 -84665,COc1ccc(CCNC(=O)c2ccco2)cc1OC,0,0.17263493,16097 -84679,CC(=O)Nc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.43974587,4667 -84686,O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.25219515,10937 -84690,COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c1,0,0.6837044,1190 -84697,CCCC(=O)Nc1ccc2c(c1)COC2=O,0,0.14152281,18526 -84711,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1F,0,0.42388633,5055 -84742,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.15453978,17493 -84751,O=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.16203682,16916 -84765,Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(F)cc1,0,0.46965617,4063 -84768,Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1,0,0.69265914,1130 -84792,CC(C)CC(=O)CC1(O)C(=O)Nc2ccccc21,0,0.21577173,13072 -84799,COCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.5426252,2863 -84811,COc1cc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc(OC)c1,0,0.3208139,7987 -84817,COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(OC)c(OC)c2)cc1,0,0.4888624,3698 -84852,CC(=O)NNC(=O)CCn1nnc2ccccc21,0,0.106246516,21063 -84862,O=C(Nc1cccc2ncccc12)c1ccc(Br)c([N+](=O)[O-])c1,0,0.48084354,3846 -84871,COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1,0,0.43128416,4869 -84903,Cc1ccccc1NC(=O)C(NC1CCCCC1)C(C)C,0,0.1494485,17916 -84916,CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1,0,0.81572694,325 -84924,Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccccc1,0,0.2896979,9197 -84934,Cc1cc(C)cc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.19369112,14548 -84959,Cc1nn(CC(=O)NC(C)c2ccccc2)c(C)c1[N+](=O)[O-],0,0.11222437,20640 -84973,Cc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.23738687,11778 -84979,COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc(OC)c3OC)CC2)cc1OC,0,0.26898834,10097 -84981,CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.36154905,6660 -84985,CCOc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.11496665,20463 -84994,C=CCOc1cccc(CNCCCN2CCOCC2)c1,0,0.16653967,16569 -85034,COc1ccc(CCn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.13063213,19349 -85042,CC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.29216823,9087 -85095,COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.7280177,844 -85114,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(N)=O,0,0.22644278,12382 -85124,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,0,0.5341347,2985 -85205,Cc1ccc2ncnc(Nc3cccc(C(=O)O)c3)c2c1,0,0.38463634,6016 -85233,CCC(CC)C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.16464145,16724 -85239,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.5942436,2150 -85255,Cc1cc(C)nc(SCc2ccc(F)cc2)n1,0,0.3306514,7634 -85266,Cc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1,0,0.27049628,10022 -85274,CCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12,0,0.6348799,1673 -85277,Cc1ccc(C(=O)NC(=S)NNC(=O)CC#N)cc1,0,0.2901666,9182 -85315,O=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,0,0.50431764,3442 -85318,CC(C)n1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22398363,12517 -85334,CCc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1,0,0.1430613,18414 -85340,COc1ccc(Cl)cc1NC(=O)CCN1CCOCC1,0,0.23422599,11955 -85342,CCCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.6561758,1457 -85344,CCn1c(SCC(=O)N2CCOCC2)nc2ccccc21,0,0.11711633,20322 -85357,Cc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.12672178,19645 -85359,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1,0,0.38285312,6057 -85364,COc1ccc(-c2csc3ncn(-c4ccc(C)cc4)c(=O)c23)cc1OC,0,0.679274,1223 -85369,COc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1,0,0.2169787,12983 -85392,Cc1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.15262848,17656 -85394,Cc1ccc(OCC(=O)NNC(=S)NCc2ccccc2)cc1,0,0.34415594,7188 -85412,CCOc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1,0,0.29338494,9035 -85432,O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12,0,0.7640973,600 -85457,Cc1cc(NC(=O)c2c(Cl)cccc2Cl)no1,0,0.31156832,8353 -85458,Cc1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.09095448,21956 -85467,CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCC(O)CC1,0,0.2566254,10676 -85469,CC(=O)Nc1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.15412627,17524 -85480,CCOc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.29908866,8805 -85496,O=C(COc1ccccc1Cl)Nc1cccnc1,0,0.17639549,15811 -85500,CC(CCc1ccccc1)NCC(O)c1cccc([N+](=O)[O-])c1,0,0.24515507,11304 -85522,O=C(c1c(F)cccc1F)N1CCCC1,0,0.06581983,22965 -85528,CCN(CC)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.28377214,9428 -85543,NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6780845,1235 -85577,CCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.13915852,18725 -85592,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)C)cc1,0,0.2157479,13073 -85658,CN(/N=C1\C(=O)N(C)c2ccccc21)c1ccccc1,0,0.5034102,3460 -85693,COc1cc(C(=O)Nc2ccc(C)cc2)c(-n2cnnn2)cc1OC,0,0.38845062,5901 -85696,C=C1N(c2cccc(Cl)c2)C(=O)OC1(C)C,0,0.32771134,7742 -85713,CC(O)CCC(=O)NNC(=S)Nc1ccccc1,0,0.15406749,17529 -85730,C=CCNC(=O)C(=O)NCCCN1CCOCC1,0,0.118226975,20247 -85735,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1,0,0.30994597,8401 -85745,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.47643292,3939 -85752,CC1CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1,0,0.30823532,8455 -85757,CCCNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.26986507,10053 -85764,NC(N)=NC1=NC(=O)C(Cc2ccccc2)S1,0,0.17786014,15692 -85765,Cc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2C)s1,0,0.1442006,18313 -85788,CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCC1CCCO1)c1ccc(N2CCOCC2)cc1,0,0.19305007,14599 -85824,NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.07667379,22630 -85844,CC(Nc1ccccc1)c1ccncc1,0,0.21236208,13309 -85856,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.112921394,20584 -85858,COc1ccccc1N1CCN(C(=S)Nc2cccc(C)c2)CC1,1,0.3931614,5785 -85860,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.12538818,19730 -85862,Fc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.2374503,11773 -85868,CN(C)C(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.06670741,22936 -85869,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.22950184,12212 -85877,O=C(C[n+]1ccccc1)N1c2ccccc2Sc2ccccc21,0,0.35775498,6785 -85897,Cc1nnc2c3ccccc3c(Cl)nn12,0,0.26106122,10446 -85901,CCC(CO)Nc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.1640715,16760 -85910,C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.12240099,19941 -85932,CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1,0,0.82760954,275 -85949,O=C(c1ccccc1)c1ccc(OCCO)cc1,0,0.40907133,5378 -85963,OCCNc1c2ccccc2nc2ccccc12,0,0.54039025,2892 -85972,CCC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1,0,0.46792665,4096 -86037,CN(C)c1c(N)c(=O)oc2ccccc12,0,0.39902818,5623 -86060,Cc1ccc(-n2nc3ccc(NC(=O)C(C)C)cc3n2)cc1,0,0.4181807,5172 -86074,CCCCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.13308594,19184 -86076,CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.6900586,1146 -86088,CCN(C(=O)Cn1cc(C(C)=O)c2ccccc21)c1ccccc1,0,0.2902319,9177 -86164,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.53161466,3025 -86172,CCN(CC)C(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C,0,0.3407331,7296 -86182,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)OC,0,0.45418525,4337 -86214,O=C(Cc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.14165147,18517 -86239,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2cccs2)c1,0,0.12321021,19887 -86250,CCC(c1nnnn1CCOC)N1CCN(c2nc3ccccc3s2)CC1,0,0.22353145,12544 -86263,Cc1cc(C)nc(SCC(N)=O)n1,0,0.12183094,19979 -86297,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1,0,0.26695824,10172 -86337,CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C(=Nc2ccc(F)cc2)S1,0,0.26222855,10394 -86338,COCC(C)NCc1ccc(OC)c(Br)c1,0,0.22788225,12305 -86347,CCN(CC)CCNC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.13841307,18790 -86353,COc1ccccc1NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,0,0.47379196,3981 -86363,Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.9335651,31 -86375,Cc1ccccc1OCc1nc(-c2cccnc2)no1,0,0.21930717,12817 -86376,COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1,0,0.28742003,9287 -86399,N/C(=N\OC(=O)c1ccccc1Cl)c1ccncc1,0,0.19155833,14718 -86400,O=C(c1ccccc1)c1cnc[nH]1,0,0.16706285,16534 -86432,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2C)no1,0,0.11322288,20563 -86440,COc1ccc(NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1,0,0.11477828,20480 -86444,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.18771051,14973 -86458,COc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.20458473,13811 -86479,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.2047391,13799 -86487,CC1CCCN(c2ccc(F)cc2N)C1,0,0.3260569,7803 -86507,CCn1cc(-c2csc(N)n2)c(C)n1,0,0.24428158,11361 -86513,COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1NC(=O)CC(C)C,0,0.24435163,11357 -86524,CCNC(=O)CCSc1nc(C)cc(C)n1,0,0.12033441,20094 -86559,CCc1nccn1Cc1cc(C=O)ccc1OC,0,0.40028617,5588 -86560,Cc1sc(N)nc1-c1ccccc1,0,0.2993442,8796 -86566,CNc1ccc(Cl)nn1,0,0.2034408,13886 -86590,CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.21524659,13108 -86596,CNCC(O)COc1cccc(OC)c1,0,0.19360264,14557 -86600,CCCn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.3072882,8492 -86642,COc1ccccc1NC(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.31513467,8207 -86721,CCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.09340024,21834 -86728,CC(C)c1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,0,0.45514327,4323 -86735,S=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.2972809,8880 -86749,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.2634761,10335 -86760,CC(C(=O)NC(C)(C)C)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F,0,0.086796165,22178 -86772,COc1ccccc1/C=N/NC(=O)CO,0,0.270465,10026 -86783,CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1,0,0.2757434,9773 -86784,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,1,0.9420163,22 -86793,Cc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.22089915,12711 -86799,O=C(NCc1ccccc1Cl)C1CCN(c2cnccn2)CC1,1,0.16729909,16518 -86805,CCNC(=O)CCSc1nnc(-c2ccncc2)o1,0,0.07390956,22723 -86810,O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.33137658,7602 -86815,Cc1cc(C)nc(SCC(=O)N(C)C)n1,0,0.10920646,20861 -86817,CC(C)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2cccs2)cc1,0,0.2820064,9493 -86827,Cc1cccnc1NC(=O)C1COc2ccccc2O1,0,0.23140663,12111 -86830,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.06156457,23055 -86848,O=C(NCc1ccco1)c1ccc(Cl)s1,0,0.2160843,13058 -86871,O=c1oc2ccccc2c(N2CCCC2)c1[N+](=O)[O-],0,0.3347737,7508 -86872,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1,0,0.17069502,16255 -86892,COC(C(=O)NNC(=O)CCc1ccccc1)c1ccccc1,0,0.15833944,17189 -86905,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.31157893,8351 -86929,CCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.13690309,18915 -86930,Cc1cc(C)c2nncn2n1,0,0.12178329,19983 -86937,COc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1OC,0,0.7587221,639 -86946,CN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1,0,0.45715302,4290 -86970,COc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1,0,0.4430177,4590 -86977,Cn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.088985614,22065 -87003,CCn1c(NCc2ccco2)nc2ccccc21,0,0.35335818,6922 -87011,O=C(NCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.28303328,9452 -87014,CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,0,0.25782293,10617 -87017,Cc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.2390624,11672 -87033,COc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.42170373,5094 -87042,COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCO)C2=O)cc1,0,0.44109383,4639 -87047,COCc1nc2ccccc2n1Cc1ccccc1C,0,0.42055395,5119 -87060,C#CCSc1nnc(-c2ccc(O)cc2)o1,0,0.22434513,12500 -87090,COc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,0,0.11794146,20267 -87115,COc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1,0,0.18225966,15379 -87132,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1,0,0.51891065,3230 -87133,CCn1c(C(C)C)n[nH]c1=S,0,0.16404113,16761 -87171,Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1,0,0.50562483,3417 -87174,COc1ccc(NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)cc1OC,0,0.07848187,22570 -87185,Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl,0,0.24260384,11460 -87194,Fc1ccccc1N1CCN(c2nnnn2-c2ccccc2)CC1,0,0.31007308,8396 -87197,COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1,0,0.3462799,7136 -87213,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)[nH]c1=O,0,0.5837632,2283 -87218,Cc1ccc(NC(=O)CN2CCCCCC2)cc1Br,0,0.21346918,13240 -87240,COCCOC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.27290618,9904 -87271,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.16733165,16517 -87285,CC(C)(C)NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.55399567,2711 -87298,COc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1,0,0.43062633,4881 -87308,COc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.23164617,12093 -87317,Clc1ccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)c(Cl)c1,0,0.8173316,318 -87324,CCOC(=O)c1c(C=O)c2sc(C)cc2n1C,0,0.5778554,2363 -87328,O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1,0,0.23887387,11688 -87364,Cc1cc(NC(C)C)n2c(nc3ccccc32)c1C#N,0,0.7251229,865 -87368,Cc1ccc2nc(C)c(C(=O)O)cc2c1,0,0.13971213,18666 -87375,Cc1ccc(C(C)n2cc(C(=O)NCc3ccccn3)nn2)cc1,0,0.10899044,20878 -87380,CCCC(=O)Nc1ccccc1-c1nnc(SCC)[nH]c1=O,0,0.13938124,18702 -87403,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,0,0.20348285,13885 -87428,Cc1cccc(N(CC(=O)NC(C)C)C(=O)c2ccc(N3CCCC3)nc2)c1,0,0.15429097,17515 -87452,c1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1,0,0.62125254,1831 -87510,COC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC,0,0.27232614,9940 -87518,O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1c1cccnc1,0,0.21037485,13428 -87545,CNc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.29037696,9172 -87556,COc1nc(/C=C/N(C)C)c([N+](=O)[O-])c(OC)n1,1,0.6565753,1452 -87557,C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1ccncc1,0,0.15602705,17378 -87561,CCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.6743733,1280 -87563,CC(=O)Nc1ccc(N=NN2CCOCC2)cc1,0,0.12012019,20108 -87570,CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1,0,0.8011106,403 -87654,Cc1cccc(NC2SC(=O)NC2=O)c1,0,0.23924083,11657 -87696,CCc1cccc(C)c1NC(=O)c1ccccc1,0,0.2179553,12916 -87697,CCOC(=O)C(=O)NC(C)c1ccccc1,0,0.17443193,15945 -87700,COc1cccc(CNC2CCCc3ccccc32)c1OC,0,0.50008726,3511 -87715,O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,0,0.45160314,4393 -87724,COc1ccc(C(=O)NNC(=O)C2CCCO2)cc1,0,0.12455317,19786 -87743,Cc1nc2ccccc2n1CC(O)COc1ccccc1Cl,0,0.43643728,4745 -87771,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2ccccn2)cc1,0,0.32224894,7934 -87774,CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.090469405,21988 -87781,CCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.16861603,16413 -87797,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.08915084,22057 -87804,CC(=O)N/N=C(\C)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.15674713,17316 -87816,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCCC2,0,0.7028299,1046 -87822,COc1ccccc1-n1c(N)cc(=O)nc1SCC(=O)Nc1cc(C)on1,0,0.18224761,15380 -87845,CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.3782853,6181 -87850,Cc1[nH]nc(NCCO)c1[N+](=O)[O-],0,0.19099593,14755 -87875,Fc1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.294174,8997 -87894,Cc1ccccc1-c1nc(-c2ccccn2)no1,0,0.24793817,11167 -87918,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1,0,0.245821,11269 -87946,CCCCn1c2ccc(F)cc2c2nnc(NN)nc21,1,0.35989246,6711 -87954,CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.6728504,1293 -87994,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N,0,0.58483416,2268 -88003,Cc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1C,0,0.35039946,7012 -88008,Cc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.102000095,21340 -88018,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.4459255,4519 -88038,COC(=O)c1cn(NC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12,0,0.20071587,14073 -88061,CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.4503531,4418 -88068,Cc1c(Cl)cccc1NC(=O)CCCn1cnc([N+](=O)[O-])n1,0,0.12503646,19750 -88069,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1,0,0.1387983,18760 -88091,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1OC,0,0.109308854,20854 -88102,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Br)cc1,1,0.39337698,5779 -88103,Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1,0,0.29757437,8865 -88136,Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl,0,0.26683357,10181 -88153,O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.22146116,12670 -88155,CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C,0,0.35767502,6788 -88158,CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CCCC1=O,0,0.37727255,6209 -88171,COc1ccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)cc1,0,0.12900938,19458 -88176,COc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3cccc(C)c3)n2O)cc1OC,0,0.39639333,5685 -88189,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1,0,0.33231908,7575 -88193,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Br)cc1,0,0.20151283,14006 -88208,CCOCCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1,0,0.17252882,16109 -88254,CC1(C)CC(=O)C=C(NNC(=O)OC(C)(C)C)C1,0,0.12781908,19546 -88257,COc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1,0,0.1657776,16640 -88265,CCCCN(CC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.579535,2338 -88302,COc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)c1,0,0.2766468,9722 -88309,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1,0,0.4680773,4091 -88320,Cc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2ccco2)cc1,0,0.37575218,6260 -88322,Cc1c(Cl)cccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.59309167,2164 -88325,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.13774668,18853 -88333,Cc1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1Cl,0,0.21930555,12818 -88351,Cc1ccc(/C=N/N=C2/NC(=O)CS2)o1,0,0.4433939,4580 -88371,O=C(C[N+]12CCC(CC1)C(CO)C2)c1ccc([N+](=O)[O-])cc1,0,0.24011248,11603 -88408,Cc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)cc1C,0,0.7562087,654 -88412,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1ccco1,0,0.28638113,9323 -88420,CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1,0,0.2620752,10399 -88422,CNC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.20803936,13564 -88428,CCN(/C(=N/P(=O)(N1CCOCC1)N1CCOCC1)N1CCOCC1)c1ccc(OC)cc1,0,0.09514116,21743 -88431,Nc1nc(C(F)(F)F)cc(=O)n1N,0,0.22681624,12365 -88438,CCN(CC)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.344241,7187 -88447,CCCCN(C)CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.06652947,22939 -88465,Cc1c(Cl)cccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.20202562,13969 -88516,CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccccc1,0,0.1803133,15505 -88531,O=C(Nc1ccc(NC(=O)c2cccs2)cc1Cl)c1ccco1,0,0.44205183,4611 -88566,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)OC(C)(C)C,0,0.12075233,20071 -88570,CC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.36773115,6492 -88573,CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.32436258,7859 -88617,COc1ccc(C/C(N)=N/OC(=O)c2ccc(Cl)cc2)cc1,0,0.31501463,8214 -88634,Cc1ccc(CC2C(=O)N(c3ccc(C)cc3)C(=O)C2C)cc1,0,0.33112326,7611 -88655,COC(=O)C1c2ccccc2-c2ccccc21,0,0.33701906,7429 -88676,Cc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1-c1ccccc1,0,0.79928434,412 -88700,Cc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1,0,0.38494566,6005 -88717,COc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1,0,0.5220079,3187 -88720,CC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.25861576,10580 -88732,COC(=O)N/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.49244606,3636 -88777,COC(=O)COc1ccc(-c2ccc(F)cc2)cc1C=O,0,0.48943222,3689 -88789,CCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.16766678,16490 -88795,CC1(/[N+]([O-])=C/c2ccccc2F)CCCCC1=O,0,0.30092657,8732 -88809,CC(=O)Nc1cc2ccccc2oc1=O,0,0.19108428,14747 -88837,CCOC(=O)C1C(c2ccccc2)NC(=S)NC1(C)O,0,0.17963174,15561 -88855,CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1,0,0.6076863,1976 -88863,CCOC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.29687077,8892 -88882,CC(Nc1[nH]c(=O)n(C)c(=O)c1N=O)c1ccccc1,0,0.22325353,12558 -88902,CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC3=CC(=O)CC(C)(C)C3)CC2)cc1,0,0.15279272,17634 -88952,CN(C)C(=O)c1ccc2c3c(cccc13)CC2,0,0.35237613,6954 -88958,COC(=O)CS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC(=O)OC,0,0.17146133,16198 -88970,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(C)=O)(C(F)(F)F)C(=O)N3)cc1,0,0.23638442,11837 -88981,COC(=O)CC1=NN(c2ccccc2)C(=O)C1,0,0.14095025,18571 -89010,O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(c2ccc(F)cc2)CC1,0,0.15358207,17566 -89064,CCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.14801228,18038 -89072,CSc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1,0,0.35296804,6931 -89084,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cc(C)cc(C)c2)CC1,0,0.05499939,23170 -89095,Cc1cc(CNC(=O)COc2ccccc2)c2ccccc2n1,0,0.29410946,9000 -89110,CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C2(CCC(C)CC2)OC1=O,0,0.278469,9634 -89119,CSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1,0,0.15822336,17206 -89132,CCN(CC)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.15285471,17629 -89140,CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.2936375,9026 -89144,COc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1,0,0.38857743,5895 -89157,COC(=O)Cn1c(C)nc([N+](=O)[O-])c1Br,0,0.35334116,6923 -89161,CC(=NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7757085,519 -89185,COc1ccc(Cl)cc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.0725789,22769 -89244,Cc1cccc(N2C(=O)CN(Cc3cccs3)C2=S)c1,0,0.33956873,7339 -89245,Cc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)cc1C,0,0.42760265,4953 -89250,C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1OCc1ccccc1,0,0.71800053,925 -89266,COc1ccc(C=O)c(OC)c1,0,0.3436186,7211 -89276,CCOC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1,0,0.18574187,15115 -89292,Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccco1,0,0.112745285,20594 -89296,COc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1[N+](=O)[O-],0,0.30301598,8655 -89303,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCCC1,0,0.13924268,18715 -89334,COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1,0,0.80288875,394 -89348,CCOc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)Nc3ccccc3F)c2=O)cc1,0,0.19798341,14274 -89403,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.4279929,4942 -89412,COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(Cl)ccc21,0,0.22832058,12277 -89491,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.0917941,21912 -89493,O=C(NCc1ccccc1F)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.09949023,21490 -89505,CCCC(=O)c1c(NCCO)cc(C)oc1=O,0,0.2164732,13028 -89539,Cc1cccnc1NC1(C(F)(F)F)N=C2SCCN2C1=O,0,0.19520299,14451 -89575,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(SC)c2)CC1,0,0.10125426,21383 -89648,COc1ccc(OC)c(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)c1,0,0.4380945,4714 -89661,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN(C)C)s1,0,0.50773853,3384 -89680,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)[nH]c4c3)CC2)cc1,0,0.29994297,8772 -89683,COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC,0,0.2515461,10976 -89697,Cc1cccc2cn[nH]c12,0,0.23464642,11931 -89724,CCOc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.3878691,5918 -89732,CCOc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc1,0,0.20112707,14038 -89754,CCOc1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.21249041,13301 -89770,CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(C)cc3)c2C1=O,0,0.15228583,17687 -89778,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccccc1,0,0.59299594,2165 -89786,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1,0,0.2165849,13023 -89792,COc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1OC,0,0.712461,971 -89802,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(OC)cc1,0,0.15593824,17385 -89814,COc1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.15403423,17531 -89850,CCN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.14619276,18173 -89884,O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1,0,0.15451491,17496 -89901,Cc1ccccc1Nc1c(-c2cccnc2)nc2ccccn12,0,0.687075,1170 -89902,Cc1cc(N)n(-c2ccc(C)c(C)c2)n1,0,0.14666706,18137 -89931,O=C1N(c2ccc(Cl)cc2)C(c2cccnc2)N2CCCN12,0,0.24096435,11549 -89944,Cc1cccc(C)c1NC(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.14514677,18251 -89957,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.350453,7008 -89969,Cc1ccccc1-c1nnc(-c2cccs2)o1,0,0.271396,9977 -89976,Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.43819222,4711 -89979,CC1CCCN(c2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C1,0,0.18153968,15424 -90002,CN1CCSc2ccc(C(=O)Nc3cc(F)ccc3F)cc21,0,0.3274273,7752 -90028,COC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1,0,0.17995793,15531 -90070,O=C(NCC1CCCO1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.079776146,22508 -90080,C=CCN=C1SC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.26102695,10449 -90083,Cc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C(C)C)cc2)cc1,0,0.16922994,16358 -90117,Cc1ccc(C(=O)O)cc1N1CCCC1=O,0,0.09410079,21799 -90133,O=C(CCn1cccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.18226463,15378 -90139,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1,0,0.1738943,15998 -90141,Cn1c(C2=C(O)CN(c3ccccc3)C2=N)nc2ccccc21,0,0.73510724,786 -90145,COC(CNC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OC,0,0.39219907,5808 -90166,COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1,1,0.8074763,367 -90170,CCCCS(=O)(=O)N1CCN(C(=N)N[N+](=O)[O-])CC1,0,0.13625985,18969 -90176,CCN(CC)CCCNC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.24032032,11590 -90177,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)NCCC(C)C)n12,0,0.24807128,11155 -90216,COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1,0,0.17681263,15785 -90231,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.07442696,22705 -90233,O=C(c1cccs1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.32900172,7696 -90244,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(N3CCCCC3)CC2)c1,0,0.11446276,20492 -90245,CCCCN(C)C(=S)Nc1ccsc1C(=O)OC,0,0.15679924,17311 -90247,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.2646324,10285 -90263,Cc1cccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)c1,0,0.25427595,10813 -90277,CC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1,0,0.49265295,3632 -90279,N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O,1,0.92388177,38 -90280,CCOC(=O)C1CCN(c2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.24532679,11297 -90281,COc1cccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1OC,0,0.3101896,8394 -90282,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1C,0,0.21804887,12907 -90287,CC(C)CCNC(=O)c1csc2c1CCCCC2,0,0.2024567,13939 -90297,COc1cccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)c1,0,0.19207416,14671 -90300,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1C,0,0.108758226,20895 -90301,COC(CNS(=O)(=O)c1cccc2nonc12)OC,0,0.13910748,18731 -90320,Cn1c2ccccc2c2cnn(CC(=O)N3CCCCC3)c(=O)c21,0,0.060913615,23077 -90337,O=C(NC(C(Cl)Cl)N1CCOCC1)c1ccccc1,0,0.16438858,16741 -90343,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.10674821,21021 -90349,NNC(=O)CCC(=O)Nc1ccccc1,0,0.16965358,16328 -90363,O=S1(=O)N=C(N/N=C/c2ccco2)c2ccccc21,0,0.3361708,7460 -90373,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1,0,0.33995524,7324 -90379,N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccc(Cl)cc2)c1=O,1,0.8770964,125 -90386,CC1(C)OC(=O)C(=CNC(CO)C(=O)O)C(=O)O1,0,0.24984138,11076 -90393,O=C(O)CC(NC(=O)CCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.14055504,18599 -90405,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1,1,0.3033071,8639 -90420,CCCN(CCC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.5823045,2303 -90436,O=C(CNC(=O)c1ccncc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.122541964,19932 -90461,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc(C)cc1,0,0.2357316,11874 -90465,COc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.23262714,12036 -90477,Cc1nc([N+](=O)[O-])c(C(=O)O)n1C,0,0.32854474,7716 -90484,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccccc2OC)c1=O,0,0.08856304,22090 -90488,COc1ccc(C(=O)c2ccccc2)cc1,0,0.35531116,6868 -90492,CCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1,0,0.19870086,14218 -90554,O=C1c2ccccc2NC(c2ccccc2)N1NS(=O)(=O)c1ccccc1,0,0.3554613,6862 -90561,Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(C(F)(F)F)c1,0,0.4411869,4635 -90579,CCNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.1618124,16936 -90597,CCCC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.23036936,12171 -90600,Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(N)=O,0,0.15609236,17374 -90614,Cc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1,0,0.18583041,15106 -90631,Cc1cccc(C)c1NC(=O)NN1C(C)CCCC1C,0,0.14732853,18089 -90657,Cc1ccc(-n2nnnc2-c2cccc(C)c2)cc1,0,0.4068077,5435 -90663,CC(C)C(=O)NNS(=O)(=O)c1ccccc1,0,0.15732092,17263 -90667,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(OC)c1,0,0.38354993,6038 -90678,CS(=O)(=O)NNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.07848416,22569 -90685,COc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)cc1,0,0.23437627,11946 -90701,Cc1nc(Cl)c(S(N)(=O)=O)c(C)c1Cl,0,0.35564154,6855 -90712,CN1C=CC=C/C1=C1\SC(=S)N(N)C1=O,0,0.3115755,8352 -90747,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.10674821,21022 -90754,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.41557544,5245 -90763,CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.13455981,19085 -90776,CC1CC(C)CN(C(=O)C(Cc2ccccc2)n2cccc2)C1,0,0.27562344,9780 -90780,COc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O,0,0.443888,4566 -90787,CCn1cnc2c(oc3ccccc32)c1=O,0,0.24781367,11178 -90801,CCN1CCN(c2nc3ccccc3n3cnnc23)CC1,0,0.23144834,12107 -90839,COC(CNC(=O)C(C)n1nc(C)c2ccccc21)OC,0,0.12651443,19659 -90858,CCOc1ccc(NC(=S)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.16259325,16871 -90863,COc1ccc(C2=NOC(C(=O)N(C)Cc3ccccc3)C2)cc1,0,0.425402,5004 -90867,CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.15913191,17132 -90874,CCCCN(C)c1c(N2CCC(C(=O)OCC)CC2)c(=O)c1=O,0,0.13101622,19318 -90877,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c(oc3ccccc32)c1=O,0,0.34820652,7087 -90900,COc1ccc(CNC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.31607327,8172 -90910,COc1ccc(C(=O)NC(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)c(SC)c1,0,0.30577284,8551 -90919,CCCCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.3136977,8264 -90929,COC(=O)C(CCSC)NS(=O)(=O)c1ccc(Cl)cc1,0,0.17433242,15953 -90936,CC1(C)CC2(CC(c3ccccc3F)c3cc(Cl)c(O)cc3O2)NC(=S)N1,0,0.6736901,1287 -90938,CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(Cl)cc1,0,0.32672977,7772 -90939,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.15969718,17089 -90975,CCOC(=O)c1c(C)n(Cc2ccc(F)cc2)c2ccc(O)cc12,0,0.76000583,633 -91006,N/C(=N\N=C\c1cccs1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.5787833,2348 -91017,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCc1ccccc1,0,0.14982805,17882 -91032,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2C)c1,0,0.17790431,15687 -91035,O=C(NCc1ccccc1)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.30828384,8453 -91059,Nc1ccc(C(=O)Nc2nccs2)cc1,0,0.21251681,13299 -91062,CCCN(CCC)CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-],0,0.31694928,8137 -91079,Cc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.17971031,15551 -91081,Cc1ccc(Cl)cc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.24443454,11352 -91108,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccccc2Cl)cc1,0,0.13162328,19280 -91131,CC(N=Cc1c(O)c2ccccc2oc1=O)C(=O)O,0,0.4064456,5439 -91146,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nccs1,0,0.21913014,12831 -91170,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C,0,0.26874843,10106 -91191,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1ccccc1F,0,0.16473098,16716 -91222,CCC1COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.31242114,8318 -91232,CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O,0,0.80157834,400 -91243,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)N(C)Cc4ccccc4)cc3)c(=O)c2=O)CC1,0,0.11700003,20332 -91267,Cc1ccccc1Nc1c(-c2ccccc2)nc2ncccn12,0,0.57432544,2418 -91274,Cc1cccc(C(=O)NNc2ncnc3c2cnn3C)c1,0,0.21662618,13019 -91282,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2c1,0,0.13988735,18647 -91289,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.090607986,21981 -91321,CC(C)(C)N1CSC(=S)N(Cc2ccccc2)C1,0,0.32408473,7869 -91328,CCNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.088273,22109 -91335,CCOC(=O)NNc1ccccc1,0,0.29618964,8922 -91356,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1,0,0.2305419,12163 -91366,Cc1ccccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.35039118,7013 -91368,COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C(C)C)cc1,0,0.5531606,2726 -91370,Fc1ccccc1CN(CCN1CCOCC1)C(=S)Nc1ccccc1Cl,0,0.26909918,10090 -91395,Cc1ccc(Nc2c(-c3ccc(C)o3)nc3ncccn23)cc1,0,0.56028813,2615 -91412,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCOC(C)C)ccc2N2CCOCC2)cc1,0,0.1766831,15793 -91431,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc(OC)c1OC,0,0.1511987,17771 -91456,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.15075792,17815 -91477,CCN(CC)C(=O)Cn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.12784547,19544 -91488,COc1ccc(CN=Cc2c(O)[nH]c3ccccc23)cc1,0,0.66476685,1376 -91497,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,0,0.3397478,7333 -91506,CC(C)C1N(C(=O)CN2CCCCC2)CCN1S(=O)(=O)c1ccccc1,0,0.12382677,19839 -91526,N#Cc1cc(Sc2ccccn2)c([N+](=O)[O-])cc1C#N,0,0.5859493,2254 -91546,CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.34770906,7095 -91557,CC1CC(C)CN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)C1,0,0.317799,8100 -91563,COCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.12010841,20111 -91571,CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.100396566,21437 -91573,CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S,0,0.6245517,1795 -91574,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.11177483,20661 -91582,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.39257887,5798 -91600,Cc1ccc(Nc2c(-c3ccccc3O)nc3ncccn23)cc1,0,0.6867512,1172 -91637,O=C(Nc1ccc(Br)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.15387669,17544 -91716,Cc1ccc(NC(=O)c2cccc(C(=O)OC(C)C)n2)c(Br)c1,0,0.29417315,8998 -91728,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1Cl,0,0.48007324,3864 -91729,CCN(CC)/C(Sc1ccccc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.45953342,4236 -91751,CC(C)(C)C(=O)C[n+]1ccccc1,0,0.16555597,16661 -91757,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(OC)cc2)c1C,0,0.110223405,20778 -91766,CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.3877905,5922 -91773,Cc1ccc(OCC(=O)N/N=C\c2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1,0,0.39067096,5841 -91798,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.20386219,13863 -91808,COc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.48371574,3805 -91826,Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1,0,0.31435105,8235 -91834,CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O,0,0.41620478,5225 -91835,COC(=O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.45101315,4403 -91839,Cc1ccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c(Cl)c1,0,0.3989125,5628 -91842,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.15968356,17094 -91843,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)c(OC)c(OC)c4)cc3N)cc2c1C,0,0.53975195,2904 -91884,Cc1ccc(OCCn2cc(C(=O)O)c3ccccc32)cc1,0,0.21959849,12795 -91889,CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.15131491,17761 -91895,COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1,0,0.11953453,20148 -91904,CC1=NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.17548999,15865 -91920,COCCN(C(=S)Nc1ccc(Cl)cc1OC)C1CCN(C(C)=O)CC1,0,0.089488536,22039 -91922,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.19885169,14201 -91930,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.1669511,16540 -91971,Cc1ccccc1Cn1c(O)c(N=NC(=S)Nc2ccccc2F)c2ccccc21,0,0.64694995,1556 -91993,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C)c(CC)c(=O)[nH]2)s1,0,0.28346816,9436 -91995,CCOP(=O)(OCC)c1nc2ccccc2c(Nc2ccccc2)c1Cl,0,0.7710054,554 -92035,CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)c2cccnc12,0,0.5471764,2802 -92050,CCn1c(=NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)ccc(OC)c21,0,0.31846914,8076 -92056,COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1,1,0.6581583,1435 -92057,COc1cc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc(OC)c1OC,0,0.719207,914 -92059,COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.30141562,8715 -92068,Cn1c(O)c(N=NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.28925538,9215 -92072,CNC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.29314458,9047 -92087,CCC(=O)OCn1nnc2ccccc2c1=O,0,0.0912447,21943 -92115,Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)NC(C)(C)C,0,0.54892296,2775 -92130,COc1ccc(NC(=S)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1,0,0.6018672,2047 -92136,O=C(C(=O)N1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12,0,0.16096199,16993 -92147,CCCCN(CC)Cc1ccc(CNC(=S)Nc2ccc(C)cc2Cl)o1,0,0.53627205,2952 -92151,Cc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1C,0,0.27249345,9933 -92152,COCCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1ccncc1,0,0.21157065,13364 -92155,Cn1cccc1CNC(=S)Nc1ccccc1Cl,0,0.18261106,15344 -92158,CCn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.11050351,20761 -92193,CCOC(=O)Cn1c(=NC(=O)C2CC2)sc2c(C)cc(C)cc21,0,0.3603326,6694 -92208,C=CCn1c(=NC(=O)C2COc3ccccc3O2)sc2cccc(OC)c21,0,0.6365503,1659 -92209,Cc1cccn2cc(CCNS(=O)(=O)c3cccs3)nc12,0,0.14856184,17981 -92230,CCS(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1,0,0.49547315,3586 -92236,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,0,0.24163766,11511 -92246,COCc1cc(C)nc(SCc2nc3ccccc3c(=O)[nH]2)c1C#N,1,0.74683386,707 -92265,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2,0,0.5533756,2721 -92270,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16804609,16461 -92275,CCCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.2492783,11099 -92297,C=CCn1c(O)c(N=NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2950025,8965 -92302,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.09124228,21944 -92304,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,0,0.29578605,8935 -92328,O=S(=O)(NCCn1ccc2ccccc21)c1ccc(F)cc1,0,0.39706674,5665 -92329,COc1ccc(CCNC(=O)Cn2ccc3c(OC)cccc3c2=O)cc1OC,0,0.17378977,16003 -92330,Cn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.34264025,7247 -92333,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1,1,0.91505694,48 -92345,CCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.29796076,8854 -92355,COC(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1,0,0.43088788,4876 -92361,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.046977468,23266 -92402,COCCN(C(=S)Nc1ccc(C)cc1)C(C)c1cccnc1,0,0.19673376,14356 -92405,COC(=O)c1ccsc1NC(=O)c1ccccc1,0,0.21680973,13001 -92417,Cc1ccc(NC(=O)c2snnc2C)cc1Cl,0,0.3070352,8503 -92420,Cc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.3522971,6956 -92425,Clc1cccc(CSc2ccc(-c3cccnc3)nn2)c1,0,0.29008445,9185 -92442,CN(C)c1cncc(C(=O)O)c1,0,0.13043424,19366 -92449,COc1ccc(NC(=O)CSc2ccccc2)c([N+](=O)[O-])c1,0,0.17119218,16216 -92472,COC(=O)c1c(NC(C)=O)sc(C)c1C,0,0.28677875,9307 -92495,CC(C)C(=O)Nc1ccc(-c2ccc3nncn3n2)cc1,0,0.19829851,14253 -92510,Cc1ccc2nc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1,0,0.3331843,7557 -92518,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1,0,0.2676784,10145 -92548,Cc1cccc2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12,0,0.6355422,1669 -92574,Cc1cc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)no1,0,0.10528609,21126 -92577,Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1C,0,0.44253007,4599 -92609,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(F)cc1,0,0.100450434,21431 -92621,CC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1,0,0.46669197,4124 -92644,O=C(O)c1cccnc1Br,0,0.11204873,20647 -92688,C=CCSc1nc(=O)n2ccc(C)cc2n1,0,0.19201307,14678 -92693,COc1ccc(CCNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.10531466,21119 -92704,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1,0,0.24862,11129 -92705,Cn1c(N)c(S(=O)(=O)NCc2ccccc2Cl)c(=O)n(C)c1=O,0,0.24922149,11102 -92711,CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3,0,0.69160354,1137 -92723,O=C(Oc1ccccc1)c1cc2ccccc2oc1=O,0,0.36918756,6442 -92740,CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.19854608,14232 -92744,CCOP(=S)(OCC)N1CCOCCOCCN(P(=S)(OCC)OCC)CCOCCOCC1,0,0.2391569,11665 -92749,O=C1CCCN1CN(C(=O)c1ccccc1)c1ccccc1,0,0.16593389,16627 -92768,Cc1ccc(C)c(NC(=S)NCCCN2CCOCC2)c1,0,0.22249627,12610 -92769,CCOC(=O)N1CCN=C1SCc1ccc(Cl)c(Cl)c1,0,0.29144976,9112 -92785,NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.25521934,10749 -92799,COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1,0,0.22828615,12280 -92815,COc1ccc(-n2ccnc2SCC(=O)NO)cc1,0,0.08964206,22033 -92838,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.5763459,2385 -92884,Cc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C,0,0.2552629,10747 -92897,CCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.2852721,9366 -92901,C=CCNC(=S)N/N=C/c1ccc(-c2ccc(OC)cc2)o1,1,0.62921524,1738 -92925,COC(CNc1ncnc2c1cnn2C)OC,0,0.13104808,19316 -92926,Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2,0,0.31684646,8142 -92930,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1=O)SCC2,0,0.22594978,12408 -92935,CC(=O)Nc1nnc(-c2ccco2)o1,0,0.10484277,21152 -92948,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)c1,0,0.11789787,20271 -92955,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.1294666,19429 -92969,CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)C(C)C,0,0.45047382,4413 -92977,CCSc1nnc(NC(=O)CC(C)C)s1,0,0.14831364,18000 -92983,COc1ccc(N2CC(O)(c3ccc(OC(F)F)cc3)[N+]3=C2CCCC3)cc1,0,0.5435803,2846 -92994,CCOc1ccccc1/C=N/NC(=O)CNC(=O)COc1ccccc1,0,0.26627523,10200 -93003,O=[N+]([O-])c1cccc(-c2ccc(SCc3ccccn3)nn2)c1,0,0.22572546,12424 -93005,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCC1,0,0.13894178,18748 -93020,CC1CCCN(CC(O)COCc2ccc3c(c2)OCO3)C1,0,0.2644586,10293 -93033,CCOC(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.12181288,19980 -93043,COc1ccc(N2CCN(C(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1,0,0.36122957,6670 -93064,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1,0,0.11026833,20774 -93066,CC1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1,0,0.10126733,21382 -93071,O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12,0,0.395346,5722 -93103,Cc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.11183983,20655 -93113,COc1ccccc1CNC(=O)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.13267791,19217 -93119,COC(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.21277322,13288 -93149,Cn1c(=NC(=O)c2ccco2)sc2ccccc21,0,0.31955746,8031 -93154,COc1ccccc1-c1ccc(SCc2cccc(C)c2)nn1,0,0.44237852,4604 -93155,COc1ccccc1-c1ccc(SCC(=O)NCCc2ccccc2)nn1,0,0.13997245,18641 -93170,CCOC(=O)/C(C#N)=C\c1ccc(OC)c(OC)c1,0,0.44022575,4659 -93171,CCCCOC(=O)c1nc[nH]c1C(=O)OCCCC,0,0.16791566,16471 -93172,CCOC(=O)/C(C#N)=C\c1cccnc1,0,0.41730794,5197 -93175,CCOc1ccc(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)cc1,0,0.3861202,5975 -93186,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.3852551,6000 -93190,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.09216348,21896 -93193,Cc1ccc(C)c(CSc2nnc(C)c(=O)n2N)c1,0,0.1470242,18109 -93212,O=C(CSc1ccc(-c2ccccc2)nn1)c1cccs1,0,0.3070112,8504 -93214,COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN(C)C)cc1,0,0.12133951,20027 -93226,O=C(CSc1nccn1-c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.19706655,14334 -93238,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1,0,0.09675075,21642 -93275,Cc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCC3)cc1,0,0.6012155,2053 -93277,O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1F,0,0.43870172,4697 -93282,Cc1ccccc1NC(=S)NNC(=O)c1cccc(Br)c1,0,0.23346712,11999 -93296,COc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1,0,0.5356898,2960 -93331,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C)CC1,0,0.24003607,11607 -93333,O=C(Cc1ccccc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.18717872,15016 -93337,O=C(CN1CCOCC1)N/N=C/c1ccccc1,0,0.18466413,15197 -93349,CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CCCO1,0,0.40741184,5422 -93367,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2C)o1,0,0.35911772,6736 -93378,CCOC(=O)CNC(=O)CSc1nc(-c2cccc(C)c2)ns1,0,0.23709905,11798 -93381,CC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1,1,0.24399605,11373 -93406,CC(C)CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.22641523,12387 -93431,CC1CCC(C(C)C)C(OCC(O)CN2CCCC(C)C2)C1,0,0.2394545,11644 -93438,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1,0,0.36623532,6537 -93446,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.12417621,19815 -93464,O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1,0,0.25075778,11031 -93476,NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.15960893,17102 -93484,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1,0,0.41504437,5255 -93499,Cn1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c1=O,0,0.51160973,3333 -93500,COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.13599613,18986 -93506,Cn1cc(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.35302573,6929 -93513,CCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc12,0,0.19705078,14336 -93529,Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1,0,0.33383963,7538 -93533,Cc1ccn2cc(CNS(=O)(=O)c3cccs3)nc2c1,0,0.13409086,19114 -93543,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)NCC1CCCO1,0,0.1102571,20775 -93544,CCN1CCN(C(c2cccs2)C(C)NC(=S)Nc2cc(C)ccc2C)CC1,0,0.20123883,14031 -93549,Cc1cccc(NC(=S)NC(C)C(c2cccs2)N2CCN(C)CC2)c1C,0,0.15578578,17399 -93589,Cc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.082439244,22394 -93593,COc1ccc(OC)c2sc(NNC(=O)COc3ccccc3)nc12,0,0.7573069,645 -93604,O=C(NNc1nc2ccc(F)cc2s1)c1cccc(F)c1,0,0.62269866,1812 -93637,CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-],0,0.37292308,6334 -93656,CN(C)c1nnnn1Cc1ccc(Cl)cc1Cl,0,0.23869856,11706 -93659,CN(C)/C=C/c1onc(-c2ccccc2Cl)c1C#N,1,0.6805603,1212 -93670,CCOC(=O)c1c(OCCO)noc1N,0,0.216697,13009 -93687,CN(C)c1nnnn1-c1ccc(Cl)cc1,0,0.27761504,9677 -93698,CCOC(=O)COc1cc(N)c(Cl)cc1Cl,1,0.28807354,9257 -93701,CNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.48604378,3749 -93718,CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.12674387,19644 -93735,Cn1nc([N+](=O)[O-])nc1S(C)(=O)=O,1,0.28541657,9357 -93775,Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3,0,0.38808694,5912 -93778,CSc1nc2ncc(C#N)cn2n1,0,0.19811858,14263 -93802,CCCNC(=O)c1nnsc1Sc1ccc(Cl)cc1,0,0.37951428,6142 -93813,Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.28189814,9496 -93819,CCCNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,0,0.30200675,8693 -93831,COc1ccc(N/N=C(C)/C(=N/O)C(=O)Nc2ccccc2)cc1,0,0.377365,6203 -93860,CO/N=C/CC(=O)c1cnc(-c2ccc(Cl)cc2)s1,0,0.5521165,2744 -93866,CCCNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,1,0.42995414,4897 -93875,Clc1ccccc1-c1nnc(-c2cccs2)o1,0,0.3301646,7649 -93903,COc1ccc(CNS(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1,0,0.23622525,11848 -93905,O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccccc1F,0,0.32614273,7799 -93916,COc1ccc(CNC(=O)CS(=O)CC(=O)O)cc1OC,0,0.10199809,21341 -93918,Cc1cccc(-c2c(O)cc(=O)[nH]c2Cl)c1,0,0.5644379,2556 -93919,O=c1cc(O)c(-c2ccc(Cl)c(Cl)c2)c(Cl)[nH]1,0,0.71846855,919 -93923,Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1,0,0.3479865,7090 -93938,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.09929794,21506 -93967,O=C(Cn1cc(F)c(=O)[nH]c1=O)NCCO,0,0.0588712,23109 -93978,CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2C)s1,0,0.1589973,17138 -93986,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24871412,11123 -93987,COc1ccc(CNS(=O)(=O)NCc2ccc(C)cc2)cc1OC,0,0.23152058,12104 -93995,O=C(O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.17075664,16251 -93998,NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.2430958,11424 -94000,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc(Br)cc1,0,0.10831441,20923 -94004,CC(C)(CCl)C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.5750876,2406 -94009,N/C(=N\N=C\c1cccs1)SC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O,0,0.47664028,3935 -94016,CCOC(=O)NC(=O)C(=CNNc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC,0,0.32871503,7704 -94017,C/C(=N\Nc1nc(C(=O)O)cs1)c1ccccc1,0,0.1713986,16204 -94037,COc1ccccc1Oc1nc(C)c(C(C)=O)cc1C#N,0,0.609048,1954 -94045,CN(C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N,0,0.5809351,2321 -94054,CCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.18007293,15521 -94066,CC(C)C1Nc2c(C(=O)[O-])cccc2C(Nc2ccccc2C(=O)[O-])C1(C)C,0,0.38453126,6019 -94068,COc1ccc(/C=C(\C#N)C(=O)N=CN(C)C)cc1,0,0.74108243,746 -94081,COc1ccc(-n2cc(C(=O)O)c(=O)cc2C)cc1,0,0.12162533,19998 -94099,CSCc1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.2534762,10862 -94147,CN(C(=O)c1cccn(Cc2ccccc2)c1=O)c1ccccc1,0,0.3265264,7780 -94159,CCOC(=O)c1sc(-c2ccccc2)nc1C,0,0.44328076,4586 -94164,O=C(OCc1cccnc1)C1=Cc2ccccc2OC1,0,0.26694927,10173 -94180,O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.2790631,9611 -94202,Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21,0,0.49933398,3523 -94236,COc1ccc(SCC(=O)Nc2ccccc2Cl)cc1,0,0.31406233,8244 -94245,CN(C)C(=O)c1c(C(F)(F)F)nn(C)c1Cl,0,0.18735528,15000 -94247,C=CCNC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.12453018,19789 -94248,Cc1cc(=O)[nH]c(CCl)n1,0,0.2892341,9217 -94255,CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.44647643,4510 -94259,COc1ccccc1Sc1nc(-c2ccccn2)ncc1OC,0,0.6688983,1337 -94274,CC(C)(C)C(=O)Cn1ncc(Br)c(Br)c1=O,1,0.6494248,1525 -94278,CN(C)/C=C/C(=O)c1cccc(Oc2ncccn2)c1,0,0.72810334,842 -94286,COC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.25951055,10527 -94305,Cn1c(CO)cnc1SCC(=O)c1ccc(Br)cc1,0,0.26678425,10183 -94340,Cc1cc(NC(=O)CN2CCC(C)CC2)no1,0,0.2135467,13232 -94361,CCNC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.21025416,13435 -94368,COc1ccnc(N=CNOCc2cccc(C(F)(F)F)c2)c1C#N,0,0.6218022,1822 -94392,O=C(Nc1cccc(Cl)c1)Nc1ccccc1-n1ccnc1,0,0.3388523,7362 -94393,Cn1ccs/c1=N\C(=O)Nc1cccc(Cl)c1,0,0.2735517,9867 -94411,CCOC(=O)c1c(O)cc(C)[nH]c1=O,0,0.21482533,13139 -94414,Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.5289127,3073 -94427,CCCCNC(=O)Nc1nnc(SCC(=O)OCC)s1,0,0.21884611,12853 -94443,C#Cc1cccc(NC(=O)C2CCN(C(C)=O)CC2)c1,0,0.08306618,22362 -94448,COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O,0,0.15781543,17235 -94454,O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccncc2)n1,0,0.5040826,3451 -94459,COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1,0,0.77738315,510 -94464,O=C(NNC(=O)C1CCN(Cc2cccc(F)c2)CC1)c1cccs1,0,0.1330026,19194 -94467,Cc1cc(Nc2n[nH]c(N)c2C#N)ccc1F,0,0.5350594,2972 -94485,CC1=NNC(=O)C1CC(=O)N/N=C/C(C)=C/c1ccccc1,0,0.45374927,4350 -94500,COc1ccc(-c2nc3ncccn3c2Br)cc1,0,0.38529637,5997 -94502,CC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1,0,0.09072851,21970 -94519,CC1(C)CN(c2cccc(Br)c2)C1=O,0,0.24958855,11090 -94520,Cc1cc(C)cc(N2CC(C)(C)C2=O)c1,0,0.2619456,10405 -94524,CCOC(=O)c1cnc(N)nc1C(F)(F)F,0,0.16880561,16393 -94533,CSc1nnc(N)n1C(=O)Nc1ccc(C)cc1,0,0.14184372,18499 -94539,COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.51122284,3336 -94564,O=C(O)COc1cnc2ccccc2n1,0,0.10413953,21190 -94577,Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C#N,0,0.6095454,1948 -94587,CCOC(=O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.20384087,13867 -94591,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccc(F)cc2)CC1,0,0.292283,9085 -94595,CO/N=C(/C)c1ccc(CC#N)s1,0,0.2546246,10794 -94603,Cc1noc(C)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.46332645,4170 -94613,C=CCNC(=O)c1sc(-c2ccccc2)nc1C,0,0.22945167,12215 -94614,CCOC(=O)c1ccccc1-c1csc(N)n1,0,0.36534914,6558 -94620,CN(C)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1,0,0.84638184,210 -94627,CN(C)/C=C/C(=O)c1ccc(Cl)s1,0,0.70142543,1063 -94631,Cc1csc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.13002945,19386 -94637,N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,1,0.4106454,5350 -94642,O=S(=O)(Cc1cc(-c2ccccc2)no1)c1ccccc1,0,0.41644582,5218 -94646,COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.17933615,15576 -94655,O=Cc1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.2010275,14046 -94684,CCCCCC(=O)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.09166822,21915 -94713,COc1cccc2c1OCC(C(=O)OCc1cccnc1)=C2,0,0.3890099,5882 -94715,Cc1ccc(CNC(=O)c2ccc[nH]2)cc1,0,0.17006601,16306 -94789,Cc1cccc(-c2nnnn2-c2cccc(C)c2)c1,0,0.39820835,5646 -94884,COc1cnc(-c2ccccn2)nc1NC(C)C,1,0.2934217,9034 -94898,Cc1cccc(Cc2ccc(Cl)nn2)c1,0,0.22882472,12244 -94907,NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.38113627,6100 -94910,Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C=O,0,0.55370635,2718 -94940,COc1ccc(N2C(=O)/C(=C/N(C)C)NC2=S)cc1,0,0.49901205,3525 -94946,O=C(Nc1ccc(F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.21889819,12851 -94970,CSc1nc2ccsc2c(=O)n1-c1ccccc1,0,0.44251293,4600 -94984,CNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.4557318,4310 -94995,Cc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.18343177,15277 -95002,C#CC1(NC(=O)N(C)C)CCCCC1,0,0.15523969,17437 -95019,CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cn1,0,0.19124481,14735 -95022,N#CC(c1ccccc1)c1cccc(Cl)n1,0,0.39633808,5688 -95039,Fc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2CCN2CCOCC2)cc1,0,0.7903053,454 -95042,Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1,0,0.34731185,7106 -95127,CCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.17197835,16154 -95128,CCC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.15630978,17358 -95132,COC(=O)Cc1c(O)ccn(CCc2ccc(OC)c(OC)c2)c1=O,0,0.18216474,15384 -95147,Cc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.13200183,19256 -95162,CN1CCN(c2ccc(N)cc2Cl)CC1,0,0.34918132,7054 -95172,COc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.3866842,5957 -95183,O=[N+]([O-])c1cccn2cc(-c3ccc(Br)cc3)nc12,0,0.5131554,3300 -95229,COc1ccc(C(=O)Nc2c(C)csc2C(=O)O)cc1,0,0.13322526,19175 -95243,CCOC(=O)CN1C(=O)CCSc2ccc(Cl)cc21,0,0.1702699,16292 -95270,COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1OC,0,0.6045937,2017 -95318,CCCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.15415579,17519 -95320,O=Cc1cccn1-c1nccc(-c2ccco2)n1,0,0.43965286,4671 -95326,Cc1nc2c(S(=O)(=O)c3ccccc3)cnn2c(C)c1C,0,0.3991917,5620 -95342,COc1ccc(NC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.16416563,16751 -95350,N/C(=N\O)c1ccccc1-n1cccc1,0,0.24397908,11374 -95353,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)Nc1ccc(C(C)C)cc1,0,0.18594785,15095 -95364,Cc1ccc(NC(/C=C/N(C)C)=C/C(=O)C(F)(F)F)c(C)c1,0,0.59188825,2180 -95367,CCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.43379518,4804 -95373,O=C(NNc1nc(-c2ccccc2)cs1)c1ccc(F)cc1,0,0.48856965,3703 -95391,CCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C,0,0.24791794,11169 -95398,C/C(=C\C(=O)c1ncc(C(F)(F)F)cc1Cl)N(C)C,0,0.29232436,9081 -95429,CC(C)(C)c1ccc(-c2cnco2)cc1,0,0.45227224,4377 -95440,CN(Cc1ccccc1)c1ncc(C=O)s1,0,0.30266878,8670 -95442,Cc1ccc(N2CCN(C(=O)c3cc(C(=O)c4ccccc4C)c[nH]3)CC2)c(C)c1,0,0.74065924,747 -95467,COc1ccccc1S(=O)(=O)CC(O)COc1ccc(C#N)cc1,0,0.2451279,11309 -95478,COC(=O)C(C(=O)OC)c1ccc(N)cc1,0,0.17990023,15533 -95507,Brc1cccc(/C=N/Nc2nn[nH]n2)c1,0,0.28963798,9201 -95509,Cc1nn(C)c(Cl)c1/C=C/C(=O)O,0,0.1694756,16343 -95522,COc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(C)nc23)cc1,0,0.7510551,690 -95529,COC(=O)Cc1c(OC)ccn(CCc2c[nH]c3ccccc23)c1=O,0,0.26889792,10099 -95533,N#Cc1cnc(NN)nc1,0,0.2253285,12446 -95550,C=CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S,0,0.5835499,2284 -95566,CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C,1,0.5641473,2561 -95615,O=C(O)CSCC(=O)NCc1ccc(Cl)cc1Cl,0,0.15673155,17319 -95631,Cc1ccc(S(=O)(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.52002305,3214 -95632,Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1,0,0.8152334,328 -95637,COc1ccc(C(CC(=O)N2CCCCC2)NC(=O)C(F)(F)F)cc1,0,0.086969025,22168 -95652,O=C(CN1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-],0,0.1736199,16025 -95660,CSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C,0,0.2264278,12384 -95664,O=C(O)CC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O,0,0.20977762,13466 -95668,COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1,0,0.43440264,4795 -95680,COc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1,0,0.5644163,2557 -95685,CN(C)/C=C(\C=O)c1ncc(C(F)(F)F)cc1Cl,0,0.5092876,3361 -95687,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,0,0.1931851,14588 -95692,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1,0,0.5309273,3040 -95710,C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.27681956,9713 -95721,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2ccccc2)CC1,0,0.21615605,13049 -95743,CNC(=O)NC(=S)NC(=O)c1cccc(Cl)c1,0,0.25189874,10956 -95752,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C)cc1C,0,0.16401313,16765 -95776,CCCCNc1nc2ccccc2nc1Cl,0,0.4182578,5168 -95788,CNc1c([N+](=O)[O-])cnn1-c1ccc(F)cc1,0,0.2906879,9152 -95793,Cc1cc(C)nc(NC(=O)c2csnn2)c1,0,0.2342777,11952 -95802,Cc1ccc(NC(=O)C(C)NC(=O)OCc2ccccc2)cc1C,0,0.25495467,10771 -95812,O=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1,0,0.57549244,2395 -95821,CC(=O)Nc1ccc(OCc2cnc(Cl)s2)cc1,0,0.3599945,6704 -95880,CSc1ccccc1-c1n[nH]c(=S)o1,0,0.20646735,13664 -95882,CSc1ccccc1COC(=O)Nc1c(C)cccc1C,0,0.19838941,14247 -95883,CS(=O)c1ccccc1COC(=O)Nc1ccccc1,0,0.15523022,17438 -95910,CC(C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.54825854,2787 -95924,O=C(CCc1nc2ccccc2[nH]1)Nc1ccccc1F,0,0.20975766,13468 -95956,CC(Oc1ccccc1)c1ccnc(N)n1,0,0.15550178,17419 -95968,CC1CN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC(C)O1,0,0.31252468,8314 -95997,CO/N=C/c1ccc(Oc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.65489507,1469 -96026,Cc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C(=O)O,0,0.25229877,10930 -96035,CCOC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1,0,0.21677087,13004 -96089,Cc1noc2ncnc(Oc3ccc(C(C)(C)C)cc3)c12,0,0.5301097,3055 -96122,CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1,0,0.27312532,9898 -96123,COc1ccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)cc1,0,0.15624923,17362 -96135,CC1COc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1,1,0.6215232,1827 -96153,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.27347955,9876 -96196,CSc1nc(N(C)C)c2ccccc2n1,0,0.34824345,7086 -96203,Cc1cccc(NC(=S)N2CCCCC2c2cccnc2)c1C,0,0.27228588,9943 -96205,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SC,0,0.21218453,13325 -96208,Nc1n[nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12,0,0.31046796,8385 -96227,Cc1cc2[nH]cnc2c([N+](=O)[O-])c1C,0,0.38555223,5991 -96251,O=C(O)CS(=O)CC(=O)NCc1cccc(C(F)(F)F)c1,0,0.15107423,17780 -96264,COc1ccc(-c2ccnc3nc(/N=C/N(C)C)nn23)cc1,0,0.2997234,8783 -96269,COc1cccc(C(=O)C2CN(C)CC2c2ccc(Cl)cc2)c1,0,0.3819667,6078 -96303,COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.27870762,9625 -96312,COc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c([N+](=O)[O-])c1,0,0.2719225,9960 -96333,CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.22576492,12422 -96336,O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.46117118,4206 -96350,CCn1ncc(N(C)N)c(Cl)c1=O,0,0.31670034,8147 -96352,O=C(O/N=C1/CCCc2occc21)c1ccc(F)cc1,0,0.33533227,7494 -96356,CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccccc1,0,0.2980145,8851 -96373,O=C(CSc1ccc(F)cc1)Nc1ccccc1Br,0,0.32199058,7941 -96380,CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.17031176,16289 -96386,CN(N)c1nc(C(F)(F)F)nc2ccccc12,0,0.29826123,8840 -96404,Cc1ccc(Sc2cnc(N)nc2C)cc1,0,0.4486449,4459 -96418,CC(C)(C)S(=O)(=O)c1cnc2c(S(=O)(=O)c3ccccc3)cnn2c1N,0,0.37290835,6335 -96419,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCC(=O)OC,0,0.1548508,17466 -96436,COc1ccc(-c2nc(-c3ccccn3)ncc2S(C)(=O)=O)cc1,0,0.5539812,2712 -96465,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1cccc(F)c1,0,0.5825533,2299 -96509,CCN(Cc1ccccc1)c1c(C(=O)O)cnc2c1cnn2C,0,0.202786,13918 -96513,Cc1nc(N)c(Cc2ccccc2F)c(N)n1,0,0.52951,3065 -96522,CC(O)CNc1cnccn1,0,0.18621936,15078 -96546,Cc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1,0,0.19558035,14430 -96550,CCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O,0,0.15095372,17791 -96553,COc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.34398323,7198 -96572,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(OC)cc1,0,0.6997754,1082 -96602,N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1,0,0.17320415,16052 -96633,O=C(CSc1nncn1-c1ccccn1)Nc1cccc(Cl)c1,0,0.18874985,14911 -96637,CC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.3497693,7039 -96649,CCOC(=O)c1nc(NCc2cccc(OC)c2)c2ccccc2n1,0,0.5802227,2330 -96673,C/C(CC(=O)c1ccccc1)=N\NC(=O)CC#N,0,0.25944668,10532 -96694,COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)c(OC)c1,0,0.56180614,2592 -96709,CC(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21,0,0.42424563,5044 -96746,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(F)cc1,0,0.7525117,677 -96763,C/C(=N\Nc1cccc2cccnc12)c1ccccc1O,0,0.66409767,1383 -96772,Cc1nn(CC2CC2)c(=O)n1-c1cccc(Cl)c1,0,0.17204314,16148 -96799,C/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1,0,0.16004384,17054 -96802,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.2015311,14003 -96811,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.38739684,5934 -96820,CSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,0,0.42408147,5050 -96828,O=C(Nc1cccn2ncnc12)c1cccc(C(F)(F)F)c1,0,0.27759814,9678 -96845,Cn1cc2cccc([N+](=O)[O-])c2n1,0,0.30347732,8632 -96865,CCOC(=O)CC(c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C,0,0.3093249,8416 -96880,CNC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1,0,0.43339792,4819 -96889,COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nn[nH]n1,0,0.2994614,8791 -96901,C/C=C/Cn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.31168658,8344 -96903,C=C(C)CNC(=S)NNC(=O)c1ccncc1,0,0.135909,18989 -96918,CCNC(=O)OCc1cn(-c2ccccc2)nn1,0,0.1565142,17342 -96921,NC(CSCc1cccc(Br)c1)C(=O)O,0,0.19669372,14358 -96927,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc2cc[nH]c12,0,0.59625316,2125 -96947,CC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.2826649,9465 -96948,C=CCn1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1=O,0,0.21310586,13259 -96949,C=CCn1cccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1=O,0,0.3452001,7161 -96956,NC1=NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1,0,0.21400261,13204 -96994,Cc1occc1C(=O)NNC(=O)c1cccc(F)c1,0,0.1107865,20740 -96999,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)Cc1csc(N)n1,0,0.17837894,15651 -97002,CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,0,0.79784244,422 -97024,O=C1N/C(=N/N=C/c2ccco2)SC1Cc1ccccc1,0,0.29466498,8976 -97075,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C(C)(C)C)c1S(C)(=O)=O,0,0.52773255,3090 -97125,CC(=O)N1CC2([N+](=O)[O-])CN(C(C)=O)CC([N+](=O)[O-])(C1)C2(C)C,0,0.111816406,20657 -97142,C=CCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.1295211,19424 -97144,CCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl,0,0.3614485,6662 -97146,C=CCSc1ncc(CO)n1Cc1ccccc1,0,0.13552962,19013 -97152,CNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.2221885,12629 -97154,Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1ccccc1,0,0.41703558,5205 -97160,COc1cccc(Cn2c(=O)sc3ccccc3c2=O)c1,0,0.40913445,5376 -97172,CN(C)/C=N/c1[nH]ncc1C#N,0,0.2885653,9239 -97216,CCOC(=O)n1c(=O)[nH]c2ccc(Br)cc21,0,0.18999918,14818 -97222,Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.5966502,2119 -97233,COCCNC(=O)C1=NOC(Cn2cc(C#N)c(=O)n(C)c2=O)C1,0,0.17127335,16212 -97242,Cc1cc2nc(CCl)cc(=O)n2[nH]1,0,0.31765047,8109 -97249,Cc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)no1,0,0.23762095,11761 -97259,CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1962626,14389 -97265,NC(=O)c1ccc(-n2nnnc2Oc2ccc(Br)cc2)cc1,0,0.31898886,8056 -97273,COc1ccc2[nH]c(C)c(CCNCc3cc(OC)c(OC)c(OC)c3)c2c1,0,0.8137107,334 -97287,Cc1nc2nc[nH]n2c(=O)c1CCOC(=O)c1c(F)cccc1F,0,0.13061614,19352 -97316,COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1,0,0.44874752,4456 -97324,O=S(=O)(N/N=C/c1ccccc1F)c1ccccc1,0,0.24788345,11175 -97329,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCN(Cc2cccc(F)c2)CC1,0,0.12757075,19566 -97334,COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1,1,0.70193845,1056 -97342,CNC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.2786514,9629 -97348,O=C(O)/C=C/c1ccc(OCCCF)cc1,0,0.19474445,14480 -97355,COc1cc(/C=N/NC(=O)c2cn(-c3cccc(C)n3)cn2)ccc1O,0,0.6002318,2070 -97356,O=C(O)C1(S(=O)(=O)CCC(F)=C(F)F)CC1,0,0.14017089,18627 -97362,CCN(CC)C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1,0,0.17134827,16209 -97405,C=CCNc1nc2ccccc2c(=O)[nH]1,0,0.30112198,8722 -97420,O=C(Nc1nn[nH]n1)c1cccc([N+](=O)[O-])c1,0,0.1422774,18467 -97426,NC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1,0,0.16922654,16359 -97427,CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.14735085,18087 -97428,CCOC(=O)C/C(N)=N/NC(=O)c1ccc(Cl)cc1Cl,0,0.11724666,20312 -97447,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12,0,0.54781324,2795 -97457,C=CCSc1nc(=O)n2ccccc2n1,0,0.21394151,13208 -97461,CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1,0,0.22127278,12682 -97463,COc1cccc(-n2nc(C(N)=O)c(O)cc2=O)c1,0,0.17730115,15751 -97467,CN(N)c1nc2ccccc2nc1C(F)(F)F,0,0.4294235,4912 -97472,CCN(CC)CC1(O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.24669117,11234 -97488,COc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,0,0.44124845,4633 -97489,Fc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1,0,0.19791923,14278 -97510,CCOC(=O)Cn1nc(C)n(-c2cccc(Cl)c2)c1=O,0,0.17725872,15756 -97541,COc1cccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)c1,0,0.46750402,4105 -97570,Nc1[nH]nc2nc3ccccc3cc12,0,0.33171523,7592 -97579,CCOC(=O)c1cnc2c(C#N)cnn2c1N,0,0.26434037,10298 -97592,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)c1,0,0.27576634,9771 -97593,COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC,0,0.56170094,2597 -97655,Cc1noc2ncnc(Oc3ccccc3Cl)c12,0,0.35785085,6779 -97665,COC(=O)c1nn(-c2ccc(C)cc2)ccc1=O,0,0.15713276,17280 -97668,Nc1cccc2[nH]c(C(F)(F)F)nc12,0,0.27837655,9642 -97674,COC(=O)C(C)N=Cc1ccccc1,0,0.25317526,10879 -97687,OCCN1CCN(CC(O)C(F)(F)F)CC1,0,0.21513978,13113 -97706,Cc1csc2ncnc(NCCc3ccccn3)c12,0,0.24816802,11151 -97713,C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1,0,0.31528336,8203 -97731,COc1ccc(CNC(=O)Cn2cncn2)cc1OC,0,0.11114289,20705 -97779,CC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.1792758,15584 -97811,CC(c1ccccc1)(c1ccccc1)c1ccncc1,0,0.4167371,5212 -97819,CNC(=S)/N=C/NOCc1ccc(Cl)cc1Cl,0,0.33833778,7388 -97827,OC1CCN(CC(O)C(F)(F)F)CC1,0,0.19683821,14348 -97829,OC(CNCc1ccccc1Cl)C(F)(F)F,0,0.2417518,11502 -97853,Cn1c(Cl)c(/C=N/OC(=O)C(C)(C)C)c2ccccc21,0,0.5178905,3242 -97895,S=c1[nH]c(-c2ccc(Cl)cc2)cs1,0,0.41801742,5178 -97914,COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.11923438,20178 -97916,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.20564444,13724 -97945,Clc1ncc(CSc2ccccc2)s1,0,0.31678805,8146 -97947,NC(=O)c1ccccc1OCC(=O)c1ccc(Cl)cc1,0,0.29936114,8795 -97970,Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2,0,0.42526507,5008 -97986,Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21,0,0.15154772,17746 -97991,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.13831067,18798 -97993,Cc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,0,0.18772966,14970 -97998,Cc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1,0,0.29569283,8939 -98047,CN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1,0,0.56761384,2505 -98099,CCCN(CCC)c1cc(Cl)nc(N)n1,0,0.28305367,9451 -98102,NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1,0,0.3448366,7173 -98113,Cc1cccc(C)c1N=Cc1c(C(F)(F)F)[nH][nH]c1=O,0,0.4398393,4664 -98125,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=NCc1ccncc1,0,0.25141406,10983 -98149,Cc1onc(C(=O)NN)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.4488727,4453 -98166,CCOC(=O)c1noc(C)c1C(=O)Nc1nccs1,0,0.25706416,10651 -98170,COc1ccc(N=Cc2c(C)[nH][nH]c2=O)cc1,0,0.36699414,6512 -98174,NC(=O)Cc1ccc(C(=O)c2ccccc2)s1,0,0.24100336,11545 -98204,Nc1cc(C(F)(F)F)ccc1Nc1ccccc1,0,0.45526436,4322 -98207,O=c1[nH]nc(CNc2ccc(OC(F)(F)F)cc2)c2ccccc12,0,0.48440802,3789 -98211,O=C(O)c1ccccc1-c1nc2cc(Cl)ccc2c(=O)n1O,0,0.3700504,6414 -98213,O=C(O)c1ccc(-c2ncc[nH]2)cc1,0,0.12551875,19725 -98223,COc1ccc(Sc2nc(-c3ccccc3)ncc2OC)cc1,0,0.78794,466 -98232,Cc1[nH][nH]c(=O)c1C=NCc1cccc(C(F)(F)F)c1,0,0.34779975,7093 -98259,COC(=O)/C=C/c1cnc2ccccc2c1,0,0.318647,8068 -98261,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(F)cc1,0,0.18081595,15473 -98275,COC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1,0,0.19087741,14759 -98283,COCCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.2006776,14076 -98290,O=C1NC(=O)/C(=C\c2ccc(Cl)nc2)S1,0,0.7156438,940 -98332,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(C)cc4)C3)n2)cc1,0,0.45375493,4348 -98344,COc1cccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)c1,0,0.1678828,16473 -98349,Nc1c(C(=O)c2ccccc2)oc2ccc([N+](=O)[O-])cc12,0,0.63614106,1661 -98362,O=C1CC(c2ccccc2F)c2c(c3ccccc3[nH]c2=O)O1,0,0.62719685,1774 -98372,CCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.28044197,9549 -98375,COc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1,0,0.27828878,9646 -98386,COc1ccc(C(c2c(O)nc[nH]c2=O)c2c(O)nc[nH]c2=O)cc1,0,0.44772243,4480 -98393,Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)c3ccc(Cl)cc3)CC2)n1,0,0.12774085,19552 -98399,Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O,0,0.14126186,18546 -98402,COc1cccc(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)c1OC,0,0.6146839,1890 -98411,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.09863288,21542 -98420,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(=O)O)nnc2-c2ccc(Cl)cc2)cc1,0,0.4335447,4808 -98422,Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O,0,0.2609598,10453 -98436,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.1976926,14292 -98443,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.10929521,20856 -98466,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1,0,0.27373907,9857 -98480,COc1cc(NC(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(C(=O)O)cc1OC,0,0.5600189,2620 -98505,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O,0,0.33637008,7453 -98508,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1,0,0.53164953,3022 -98513,Cc1ccccc1C(=O)NC1CCSC1=O,0,0.14643148,18151 -98515,N#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1,0,0.7039651,1039 -98516,CCOc1cc([N+](=O)[O-])c2nc(N)sc2c1,0,0.36245576,6635 -98529,COC(=O)CSc1[nH]c2ccccc2c1[N+](=O)[O-],1,0.26530492,10252 -98542,CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1,0,0.6566094,1450 -98547,O=[N+]([O-])c1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.3712542,6379 -98566,COC(CNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)OC,0,0.21179302,13348 -98628,COc1ccccc1/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.7057658,1028 -98678,O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.14274892,18431 -98699,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.20128626,14023 -98753,CC(=O)c1ccc(NC(=O)C(C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.39582354,5703 -98755,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(O)cc1,0,0.3112488,8366 -98759,COC(=O)c1cn(NC(=O)c2cc([N+](=O)[O-])ccc2F)c(=O)c2ccccc12,1,0.2649484,10269 -98771,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12,0,0.5788854,2346 -98773,Cc1ccc(CC(CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1,0,0.17904496,15606 -98794,CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1O,0,0.39028102,5848 -98797,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1O,0,0.34852284,7072 -98801,COC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.21180935,13347 -98846,N#Cc1c(Cl)nsc1NN,0,0.30431613,8596 -98890,COc1cc2[nH]c(=S)nc(NCCc3ccc(C)cc3)c2cc1OC,1,0.641207,1620 -98894,COC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1,0,0.29174417,9097 -98911,COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.36713946,6508 -98916,COc1ccc2cc3c(N)nn(C(=O)c4ccccc4Cl)c3nc2c1,0,0.74550027,716 -98923,Cc1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.3263342,7789 -98925,COc1ccc([N+](=O)[O-])cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.08533466,22246 -98942,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3F)ccc2n(C)c1=O,0,0.11039262,20768 -98946,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,0,0.4473329,4486 -98947,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1,0,0.16890112,16389 -98949,CC(C)CCNC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.07132087,22807 -98959,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccccc1C(=O)O,0,0.3489349,7062 -98963,COc1cc(/C=N/NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O,0,0.5164451,3259 -98975,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.1718407,16169 -98980,CCCCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.3173416,8122 -98993,Cc1ccc(S(=O)(=O)N(C)C/N=C(\N)N[N+](=O)[O-])cc1,0,0.21633862,13038 -98999,O=[N+]([O-])c1cnn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,0,0.4972807,3555 -99005,COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.40498585,5472 -99011,COc1ccc(Cc2nnc(Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1,0,0.42066184,5116 -99023,COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc(-c3ccccc3)c2C)cc1,0,0.5723377,2443 -99030,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCCOC)c2c1,0,0.29433975,8990 -99040,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1,0,0.31684473,8143 -99047,CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.2094262,13488 -99058,O=[N+]([O-])c1ccc(N2CCOCC2)cc1N1CCCCC1,0,0.23949447,11642 -99062,O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1,0,0.8443046,216 -99103,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1,0,0.6093947,1951 -99124,O=C(O)CCCn1cc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cn1,0,0.15803567,17221 -99185,Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3ccccc3)sc2n1,1,0.67058545,1319 -99254,O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccco1)C2=O,0,0.45045176,4415 -99261,COc1ccc2oc(=Nc3ccc(C(=O)O)cc3)c(C(=O)NCc3ccco3)cc2c1,0,0.6320074,1708 -99268,O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.46700656,4112 -99273,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O,0,0.57912225,2342 -99277,CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1O,0,0.27416933,9839 -99316,Cc1ccc(N=Cc2c(O)[nH]c3ccccc23)c([N+](=O)[O-])c1,0,0.73781365,765 -99405,CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.3468765,7120 -99420,Cc1cc(C)n(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.2109097,13401 -99432,CS(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12,0,0.7134168,960 -99455,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,0,0.6013439,2052 -99463,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1,0,0.29376742,9016 -99494,O=C1NC(=S)N/C1=C/C=C/c1ccccc1,0,0.6652459,1374 -99509,Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21,0,0.5685387,2497 -99511,Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,0,0.57973564,2332 -99512,O=c1c2ccccc2nc2n1CCC2O,0,0.22025387,12750 -99513,COc1c2ccoc2nc2c(OC)c(OCC(OC(C)=O)C(C)(C)O)ccc12,0,0.5764348,2383 -99519,CC(=O)c1ccc(-c2cccs2)s1,0,0.37817097,6183 -99528,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1OC,0,0.60736775,1980 -99531,CC(=O)Oc1ccc(C(=O)O)c(OC(C)=O)c1,0,0.14411089,18323 -99547,COc1cc(OC)c(OC)cc1C#N,0,0.3411995,7288 -99556,COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.59832853,2099 -99560,COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC,0,0.693919,1119 -99576,C/C(=N/O)c1ccccn1,0,0.33956668,7340 -99578,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(O)cc1,0,0.26375636,10319 -99595,O=C(Cc1cccs1)Nc1nnc(-c2ccc(F)cc2)s1,0,0.29919904,8801 -99601,COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1,0,0.5050832,3425 -99602,NC(=O)CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12,0,0.11050881,20759 -99620,CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.2290532,12235 -99665,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,0,0.5347937,2974 -99675,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,0,0.5693954,2488 -99682,Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.5559019,2679 -99697,O=C(Nc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])s1,1,0.5238578,3156 -99723,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1,0,0.3789963,6159 -99724,Nn1c(SCC(=O)Nc2nccs2)nncc1=O,0,0.10278514,21283 -99740,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.34157935,7279 -99753,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.50596327,3412 -99762,O=C(CCC1CCCCC1)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.29799947,8852 -99763,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1,0,0.17431463,15956 -99771,O=c1[nH]cn[nH]1,0,0.1620214,16917 -99772,Fc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.1675307,16501 -99808,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.37761852,6192 -99809,Cc1ccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1,0,0.31963325,8026 -99811,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.35802808,6771 -99836,Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(N)=O,0,0.20382534,13868 -99850,COc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1,0,0.73749745,767 -99864,Nc1cnccc1C(=O)O,0,0.1109165,20726 -99865,NC(=S)NNc1ccnc2cc(Cl)ccc12,0,0.28424075,9410 -99866,NC(=S)Nc1cccc2[nH]ncc12,0,0.20616606,13689 -99890,Cc1ccc(COc2ccsc2C(=O)O)cc1,0,0.19304472,14600 -99892,N#Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(N)[nH]c1=O,0,0.4018137,5550 -99950,N#CC(C#N)=C(N)CSc1cccc[n+]1[O-],0,0.28394789,9421 -99976,Cc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O,0,0.2161995,13048 -99981,CCOC(=O)c1nnc(-c2ccccc2)[nH]c1=O,0,0.14869311,17974 -100007,NC(=O)NNc1cccc(Cl)n1,0,0.2000152,14118 -100029,COc1ccc(NC(=O)c2ccsc2NC(C)=O)cc1,0,0.22620098,12399 -100031,O=c1[nH]cc(S(=O)(=O)c2ccccc2)[nH]1,0,0.20111996,14040 -100056,C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.5587143,2641 -100078,Cc1noc(C)c1COC(=O)c1ccc(N(C)C)cc1,0,0.30013597,8765 -100104,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.40346977,5501 -100115,COc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)cc1,1,0.36712062,6509 -100138,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.565075,2539 -100169,CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1cccs1,0,0.10781834,20952 -100176,O=c1c(-c2ccccc2)c[nH]n1-c1cccc([N+](=O)[O-])c1,0,0.38094,6104 -100180,COc1ccc(-c2cn(-c3cccc(C)c3)c(=O)[nH]2)cc1OC,0,0.42683098,4973 -100181,CC(C)CNC(=O)CCCSc1nc2ccccc2[nH]1,0,0.33944917,7343 -100207,Cc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1,0,0.27872184,9622 -100219,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.36898026,6446 -100232,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.1145555,20490 -100242,COc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08694794,22170 -100248,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.0876063,22139 -100252,CCO[C@H]1OC(C(=O)O)=C[C@@H](C)[C@@H]1CCCO,0,0.16375312,16792 -100258,C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCCCCO)C2)cc1,0,0.2569858,10655 -100269,CC(C)c1ccc(CN(C)CC(O)c2ccccc2)cc1,0,0.6219274,1821 -100284,COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.2200111,12764 -100299,C=CCOC(=O)C(=O)/C=C/c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.29774156,8861 -100319,O=C(OCc1cc(Cl)ccc1OC(F)F)c1cccnc1,0,0.2278065,12310 -100344,NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1,0,0.19197795,14682 -100346,CCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.24040419,11582 -100360,Cc1cc(C)c(NC(=O)COC(=O)C2CCC(=O)N2)c(C)c1,0,0.076917,22617 -100370,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.37701958,6223 -100372,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccncc1,0,0.15468146,17473 -100380,COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl,0,0.17294192,16075 -100386,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.31701648,8134 -100403,COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1,0,0.109007694,20875 -100409,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C#N)cc1,0,0.3127877,8304 -100414,O=C(COc1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.11672516,20347 -100442,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccc(F)c2)cc1,0,0.27498737,9807 -100469,C=CCN(CC=C)C(=O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.44266304,4596 -100488,O=C(Cn1cnc([N+](=O)[O-])n1)NCCO,0,0.07879594,22552 -100501,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1cccc(F)c1,0,0.08901775,22064 -100505,O=C(COc1ccccc1[N+](=O)[O-])NC1CC1,0,0.10283352,21277 -100530,CC1(C)CN=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1,0,0.6597079,1420 -100535,CCn1nc(C)c(Br)c1Nc1ccc(Br)cc1,0,0.42843893,4934 -100551,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OC)c(OC)c1,0,0.60446763,2019 -100559,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCO,0,0.22721085,12340 -100564,Cc1ccccc1CN(C)CC(=O)NC(C)CCc1ccccc1,0,0.1750371,15899 -100566,CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1,0,0.54873735,2778 -100570,CC(=O)Oc1ccc(-c2cccc(C(=O)NCCO)c2)cc1,0,0.17233881,16124 -100615,COc1cccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1,0,0.090339616,21997 -100626,COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C,0,0.44153222,4625 -100638,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)NC(C)(C)C,0,0.08640232,22192 -100672,O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)NCC1CCCO1,0,0.37035674,6402 -100682,Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1,0,0.3123709,8321 -100686,Cc1cc(C)cc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c1,0,0.29524583,8959 -100687,CSc1ccc(/C=C/C(=O)N2CCCN(C)CC2)cc1,0,0.6083761,1963 -100704,CC/C(=N\NC(=S)NC(C)C)c1ccc(OC(F)F)cc1,0,0.33914006,7352 -100714,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)c1cccc([N+](=O)[O-])c1,0,0.4337033,4805 -100776,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)n2ccsc2n1,0,0.27791238,9663 -100789,N#C/C(=C(/O)CCl)c1nnc2n1CCCCC2,0,0.30325443,8645 -100821,Cc1nc(N2CCOCC2)c2c3c(sc2n1)CCC3,0,0.5214938,3196 -100865,CN(C)CCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.5945317,2146 -100877,Cc1ccsc1/C=N/NC(=S)NC1CCCCC1,0,0.3663098,6534 -100886,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.27645904,9731 -100896,Cc1cc(C)n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)nc2n1,0,0.15372151,17558 -100913,COCCNC(=O)NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.14221515,18474 -100916,COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,0,0.17823045,15664 -100921,CCc1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1,0,0.22293076,12574 -100934,O=C(COC(=O)CCSc1ccccc1)NCc1ccc(F)cc1,0,0.080633484,22474 -100956,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccncc2)c1)c1ccncc1,0,0.33084512,7624 -100986,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1,0,0.5267886,3109 -100996,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ncc(Cl)cc1Cl,0,0.20195247,13974 -101014,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3ccccc3C1)C2=O,0,0.07663915,22633 -101022,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.50775516,3383 -101027,CC(C)(C)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.21469474,13149 -101079,O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.20520468,13768 -101087,O=C(CCl)Nc1ccc(-c2ccccc2)cc1,1,0.8515273,195 -101096,Cc1cc(SC2CCOC2=O)nc2ccccc12,0,0.32536316,7833 -101100,CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.20824544,13555 -101150,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1F,0,0.15923028,17127 -101156,COc1cc(CC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.15972608,17085 -101157,COc1ccc(C2NC(=S)NC3=C2CCCC3=C2SCCS2)cc1,0,0.7074208,1008 -101160,CCN(C(=O)COC(=O)c1ccc(Br)o1)C1CCCCC1,0,0.08333965,22344 -101166,CNc1ccc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-],0,0.49837315,3533 -101183,Cc1nc2ccccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O,0,0.48827207,3709 -101192,CC1CCCC/C1=N\NC(=S)Nc1ccccc1,0,0.31337774,8281 -101198,Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(F)cc1,0,0.29842177,8833 -101221,COc1cc2c(cc1OC)CN(CCC(=O)c1ccc(Br)cc1)CC2,0,0.78079116,492 -101222,COc1ccc(NC(=O)C(CCSC)NC(N)=O)cc1Cl,0,0.13193779,19260 -101225,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccnc1Cl,0,0.061283033,23067 -101236,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(F)cc3)CCCC2)cc1,0,0.20080999,14065 -101243,COc1cc(CC(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.09216116,21897 -101247,CC1(C)CC(=O)C(C=Nc2ccc(N)cc2)=C(O)C1,1,0.12094478,20059 -101254,NC(N)=N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.48887238,3697 -101272,Cc1cc(C)n2nc(SCCCC(=O)c3ccccc3)nc2n1,0,0.14627545,18165 -101315,CCc1cc(CN2CCOCC2)c(NC(=O)c2ccccc2)s1,0,0.32588258,7811 -101337,O=C(NCCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1,0,0.37028185,6404 -101341,CC(C)(C)C(=O)/C=C1\NC(=O)CS1,0,0.3692752,6437 -101374,CCOC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C,0,0.7498036,698 -101378,Cc1cccc(NC(=S)N(C)C2CCCCC2)c1,0,0.26592812,10223 -101389,O=C(COC(=O)Cc1ccsc1)Nc1ccccc1,0,0.08154553,22424 -101398,CC(=O)N(C)Cc1ccc(C(=O)CCl)cc1,1,0.7355247,783 -101486,CC1CCCC(NC(=O)CSc2ccc(F)cc2)C1C,0,0.21384859,13213 -101500,Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccccc3)nc2n1,0,0.061656117,23053 -101504,COCCNC(=S)NCCc1ccc(Cl)cc1Cl,0,0.27272695,9917 -101527,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.553715,2717 -101529,Cc1cc(C=NCCO)c(C)n1-c1cc(Cl)ccc1Cl,0,0.63727075,1653 -101549,COCCNC(=S)NN=C1CCCCCC1,1,0.21341653,13245 -101556,CN(C)C(=S)SCC(=O)NCc1ccc(F)cc1,0,0.16212173,16912 -101573,NC(=O)COC(=O)c1ccccc1OCc1ccccc1,0,0.20162472,13993 -101574,O=C(OCC(=O)N1CCCC1)c1ccc(OC(F)(F)F)cc1,0,0.11564326,20408 -101577,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.13498259,19056 -101578,Cc1c(Nc2ccc(C=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.46431026,4159 -101598,NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.20455714,13815 -101601,COc1ccc(Cl)cc1NC(=O)COC(C)=O,0,0.15603587,17376 -101613,C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2,0,0.12275533,19919 -101627,N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.09012402,22008 -101639,CN(CCC#N)C(=O)COC(=O)/C=C/c1cccs1,0,0.17296192,16071 -101652,Cc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.30262068,8671 -101682,COc1ccccc1NC(=O)NCCN1CCN(C(=O)Nc2ccccc2OC)CC1,0,0.110382885,20769 -101689,CSc1ncccc1C(=O)OCC(=O)c1cccc(Br)c1,0,0.24757595,11192 -101708,CCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O,0,0.13178918,19270 -101716,CC1CCCC(C)N1/N=C/c1ccc(C#N)cc1,0,0.22932526,12221 -101721,CC1CC1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.123744264,19848 -101722,Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.43167165,4860 -101732,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2=NNC(=O)CC2)c1C,0,0.09533388,21731 -101737,Cc1ccc2c(c1)sc(=NC(=O)c1cccs1)n2C,0,0.4881362,3715 -101768,COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C,0,0.25658727,10679 -101779,CN(C)C(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.14322092,18399 -101805,COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1,0,0.27854025,9631 -101809,CC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.10642292,21044 -101846,Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1N,0,0.53656185,2948 -101857,N#Cc1ccc(NC(=O)CN2CCCC2)cc1Cl,0,0.255029,10762 -101865,CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1,0,0.08890664,22070 -101877,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.1271761,19598 -101878,COCCNC(=S)NNc1ccccc1[N+](=O)[O-],0,0.17979537,15541 -101880,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1,0,0.10807626,20937 -101883,Cc1noc(N)c1C1(O)C(=O)N(C(C)C)c2ccccc21,0,0.4350764,4780 -101899,CCCCCN(C(=O)CCCSc1nncs1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06409625,23010 -101920,O=C(COC(=O)c1ccccc1Br)NCCN1C(=O)CSC1=O,0,0.07966968,22513 -101932,Cc1noc(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.11305604,20573 -101979,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(OC)cc3)ccc21,0,0.45566943,4311 -101981,CCOC(=O)c1csc(NC(C)=O)n1,0,0.24985519,11074 -101990,Cn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.1632838,16825 -101993,COC(=O)c1nc(NC(=O)c2ccc(F)cc2)n[nH]1,0,0.16849375,16430 -101997,O=C(COC(=O)CCOc1ccccc1)NCCC1=CCCCC1,0,0.0648813,22989 -102006,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1c(C)noc1C,0,0.17834042,15655 -102015,Cc1cc(C)c2nc(SCC(=O)NC(=O)c3cccn3C)cc(C)c2c1,0,0.49380597,3615 -102021,Cc1nc2ccccc2nc1OCC(=O)Nc1ccc(F)cc1,0,0.60119176,2055 -102046,CCN(CC(O)COCc1ccc(Cl)cc1)C1CCCCC1,0,0.34906885,7057 -102054,COc1ccc(CNC(=O)CSc2nnc(C(F)(F)F)n2C)cc1,0,0.12397698,19829 -102064,CN1CCC(N(C)C(=S)Nc2ccc(F)cc2)CC1,0,0.25760716,10627 -102068,CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NCCC(C)C)nc2ccccc21,0,0.044843867,23286 -102091,CCCN=C1NC(=O)C(CC(=O)NCCc2ccccc2)S1,0,0.085955955,22221 -102093,CCn1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O,0,0.23389645,11974 -102103,CC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.09783695,21587 -102109,COCC(=O)OCC(=O)Nc1ccccc1-c1ccccc1,0,0.14953454,17908 -102110,CCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.26340982,10337 -102137,CN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.109625086,20827 -102148,CSc1ccc(Cl)c(C(=O)OCC(=O)N(C)CCC#N)c1,0,0.14943041,17919 -102164,CCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1,0,0.044716675,23288 -102176,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC,0,0.12028957,20097 -102205,CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C(F)(F)F,0,0.4446772,4547 -102233,CC[n+]1ccc(C(=O)NCc2ccccc2)cc1,0,0.20040135,14094 -102247,COc1ccc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c(OC)c1,0,0.52276033,3171 -102269,CCNC(=O)NC(=O)CN(C)c1ccccc1,0,0.11924591,20177 -102280,COc1ccc(N2Cc3ccccc3C2=NC(=O)c2ccc(C)cc2)cc1OC,0,0.5637638,2566 -102309,CN(C(=O)COC(=O)c1ccc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.11659677,20356 -102317,CNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.54273456,2860 -102327,CC(=O)Nc1nc(C)cs1,0,0.21572678,13075 -102339,CNc1nc(C)c(C(C)(C)C)s1,0,0.34408793,7192 -102375,CC1CC(C)CN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.12808585,19525 -102377,Cc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.14992972,17876 -102382,NNC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.23691812,11806 -102415,O=C(COC(=O)c1cnccn1)Nc1cccc2ccccc12,0,0.13955162,18684 -102421,COc1ccccc1Oc1ccc(Oc2ccccc2OC)cc1,0,0.6893329,1155 -102434,CC(C)(C)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.20333488,13894 -102437,Cc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])no1,0,0.15034027,17851 -102441,CC(On1nnc2ccccc21)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.15804303,17219 -102472,CC(C#N)Sc1nnc(Nc2ccccc2)s1,0,0.33504614,7499 -102491,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccco1,0,0.35935044,6727 -102521,Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)s1,0,0.107238956,20988 -102524,Cc1c(/C=N/NC(=O)c2cccnc2)cc(C#N)n1C,0,0.39985266,5607 -102537,CC(=O)Cc1nsc(NC(=O)c2ccccc2Cl)n1,0,0.22070673,12717 -102542,COc1ccc(OC)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.23227124,12057 -102544,Cc1cc(NC(=O)CC#N)n(-c2ccccc2)n1,0,0.2604431,10481 -102563,O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccccn1,0,0.25678262,10666 -102576,CCC(C)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.08090312,22459 -102586,CC(=O)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.29818258,8843 -102592,COc1ccccc1Oc1nc(-c2cccnc2)nc2ccccc12,0,0.7664404,583 -102598,CC(=O)Nc1ccc(SCC(=O)Nc2sccc2C#N)cc1,0,0.32016954,8005 -102618,Cc1csc(Nc2ccccc2)n1,0,0.25451648,10798 -102663,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)s1,0,0.17164744,16181 -102664,CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.088702194,22081 -102683,CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc21,0,0.2298489,12195 -102701,COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1Cl,0,0.19354402,14563 -102705,COc1ccc(CNc2ncccn2)cc1OC,0,0.19225067,14659 -102708,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)s1,0,0.31043288,8386 -102723,CSc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,1,0.5719135,2451 -102732,COC(=O)CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.1109275,20724 -102755,COc1ccc(-c2nc(=S)n3ccsc3n2)cc1OC,0,0.47082236,4036 -102776,Cc1nn(C(C)C(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.2956858,8940 -102793,CSc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.23905246,11673 -102795,Cc1noc(C)c1COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.24366346,11389 -102800,Cc1ccccc1NC(=O)CCl,0,0.7091137,994 -102835,CCOc1ccc(CCNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1OCC,0,0.14032224,18614 -102850,CC1=C(C(=O)N(C)C)C(c2ccccc2OC(F)F)NC(=O)N1,0,0.20636828,13674 -102852,CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C,1,0.57786936,2362 -102853,CCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17050423,16273 -102872,O=C(COC(=O)CSCc1ccccc1)NCc1ccccc1,0,0.1015945,21365 -102898,CC(C)(C)c1ccccc1OCCCCCn1ccnc1,0,0.5297727,3058 -102904,CC1=C(C(=O)N2CCOCC2)C(c2ccc(OC(F)F)cc2)NC(=S)N1c1ccccc1,0,0.36018962,6699 -102907,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)ccc1[N+](=O)[O-],0,0.26825362,10124 -102919,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1,0,0.2060412,13697 -102956,CC(=O)c1ccccc1NCC(=O)Nc1ccc(C)cc1,0,0.20552225,13734 -103001,CCN(C(=O)COC(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1,0,0.106816225,21016 -103003,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.43620628,4750 -103018,Cc1cccc(C)c1OP(C)(N)=O,0,0.2577579,10622 -103019,NC(=O)NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.14758936,18072 -103026,CC(=O)Nc1ccccc1OC(C)C(=O)N1CCC(C)CC1,0,0.11982947,20127 -103039,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)C)ccc12,0,0.11332845,20555 -103043,CCCCNC(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.09242685,21881 -103075,Cc1cc(C(=O)NCCCN(C)C)c2ccccc2n1,0,0.17702852,15771 -103076,CCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1,1,0.4628476,4178 -103090,CCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O,0,0.06681982,22934 -103106,CCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.24011305,11602 -103111,CCOC(=O)c1c(C)[nH]c(-c2csc(C)n2)c1C,0,0.3974603,5658 -103117,CCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.11073622,20745 -103121,CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1F,0,0.0796769,22512 -103135,CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCS(=O)(=O)C3)nc2s1,0,0.21969958,12786 -103136,CN(C)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.07257472,22770 -103141,CC1CN(c2ccc([N+](=O)[O-])nc2)CC(C)O1,0,0.21144965,13372 -103182,CC(=O)N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.12744759,19578 -103192,CCC(/C=N/NC(=O)c1ccccc1F)CC,0,0.30552465,8558 -103218,O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.062343974,23041 -103249,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc2c(s1)CCCC2,0,0.18928279,14874 -103276,CCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.19314809,14594 -103288,OCCN1CCN(CC(O)COCC2COc3ccccc3O2)CC1,0,0.22582896,12420 -103298,S=P(Nn1cnnc1)(c1ccccc1)c1ccccc1,0,0.28384343,9426 -103316,Cc1ccc(C(=O)NC(N(C)C)C(Cl)(Cl)Cl)cc1,0,0.2480582,11156 -103334,COc1ccc(CC(=O)NCC(c2ccc(OC)cc2)N(C)C)cc1,1,0.22260754,12603 -103339,c1ccc(SCc2cn3cccnc3n2)nc1,0,0.1684824,16432 -103340,CCCn1c(N)c(Sc2ccc(C)cc2)c(=O)n(CCC)c1=O,0,0.36740723,6502 -103371,N#Cc1ccccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12,0,0.56351185,2572 -103373,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.26726797,10158 -103390,CC(C)c1ccc(/C=N/N2CCCCC2)cc1,0,0.4119002,5324 -103403,CSc1ncccc1C(=O)OCc1ccc(Br)cc1,0,0.2854953,9353 -103413,COC(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.31781378,8099 -103429,Cc1ccc(NP(=O)(c2ccccc2)c2nc3ccccc3s2)cc1,0,0.8274189,277 -103440,Cc1[nH]c2ccccc2c1N=Nc1ccccc1F,0,0.59835124,2097 -103443,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-],0,0.31335306,8284 -103444,CC1CN(CC(O)COC2CCC(C(C)(C)C)CC2)CC(C)O1,0,0.27527878,9796 -103487,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1,0,0.1390931,18732 -103496,CC(=O)Nc1nc(C)c(C(C)C)s1,0,0.31309405,8297 -103497,CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCOCC1,0,0.15034673,17849 -103505,Cc1ccc(C)c(C(=O)NC(C)CCc2ccccc2)c1,0,0.32986996,7661 -103526,CCc1ccc(OCC(=O)NN2Cc3ccccc3C2=N)cc1,0,0.22056794,12721 -103551,COc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC,0,0.17834692,15654 -103562,CCOc1ccc(/C=N/OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.38992468,5858 -103590,COc1ccc(CCN2CC(C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1OC,0,0.12585694,19694 -103592,COc1cc(/C(C)=N/N2CCOCC2)cc(OC)c1OC,0,0.2762553,9742 -103612,c1cnc2nc(CSc3ncn[nH]3)cn2c1,0,0.1411983,18552 -103617,C=CCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.5835143,2285 -103620,COc1ccc(OC)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c1,0,0.44796324,4476 -103637,CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1,0,0.35599208,6840 -103666,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc(OC)c1OC,0,0.09196902,21905 -103672,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.43492016,4782 -103683,CC(OC(=O)c1ccccc1)C(=O)NCCC1=CCCCC1,0,0.14316685,18403 -103693,CC(=O)Nc1cccc(OCC(=O)NCCC2=CCCCC2)c1,0,0.083333224,22345 -103746,CCCn1c(N)cc(=O)n(C)c1=O,0,0.16528946,16680 -103754,C=CCn1c(=S)[nH]c2sccc2c1=O,0,0.21376589,13216 -103775,COc1ccccc1OCC(=O)NCCCn1ccnc1,0,0.11329382,20559 -103784,Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)C)n2CC(C)C)cc1[N+](=O)[O-],0,0.34281042,7242 -103798,Cc1ccc2nc(-c3ccccc3N)[nH]c2c1,0,0.6512218,1507 -103800,CCOC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(OC)c1,0,0.061359167,23064 -103803,CC(=O)c1ccc(OC(=O)CCc2nc3ccccc3s2)cc1,0,0.3518382,6969 -103810,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1,0,0.084201306,22312 -103831,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(F)c(F)cc1Cl,0,0.18003343,15524 -103877,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1,0,0.21397969,13206 -103897,Cc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1,0,0.17284127,16083 -103900,COCCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1,0,0.32174885,7946 -103909,CCOC(=O)C1CCN(C(=O)CSc2ccc(Br)cc2)CC1,0,0.087777615,22130 -103939,CN(C)CC1CCCCC1OC(=O)c1ccc(Br)cc1,0,0.24433398,11358 -103968,Cc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)c(C)c1,0,0.5559014,2680 -103977,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.085527405,22237 -103981,Cc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1,0,0.1365875,18940 -104002,CCOC(=O)/C(C#N)=C1/C=C(C)c2ccccc2N1,0,0.40287706,5522 -104005,Cc1nc2cnccc2n1C,0,0.1826419,15343 -104007,CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.1543501,17511 -104029,CC(=O)c1sc(NC(=O)COc2ccccc2)nc1C,0,0.2543067,10809 -104031,CCN(CC)P(c1n(C)cc[n+]1C)N(CC)CC,0,0.35872674,6749 -104052,CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c([N+](=O)[O-])c1,0,0.12607685,19684 -104060,CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C,0,0.25737703,10639 -104074,CCc1cc2c(SCC(=O)Nc3cc(C)on3)ncnc2s1,0,0.36845535,6468 -104075,COCCN1C(=S)NC(c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C,0,0.14957418,17899 -104081,CCN(C(=O)CSc1nnc(-c2cccs2)o1)C1CCS(=O)(=O)C1,0,0.09352977,21825 -104087,Cc1ccc(NC(=O)OCCNC(=O)c2ccncc2)cc1,0,0.13548878,19017 -104091,COc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC,0,0.7513351,687 -104097,COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.25170156,10969 -104126,Cc1occc1-c1nnc(SCCNCCO)o1,0,0.08917667,22055 -104149,CCCOP(=O)(OCCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1,0,0.27975154,9579 -104165,Cc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.33346888,7552 -104169,O=C(CSc1cccc[n+]1[O-])c1ccc(Cl)s1,0,0.3536338,6917 -104193,CCCCNC(=S)Nc1ccc(OC)nc1,0,0.20099899,14047 -104209,COC(=O)c1nc(NC(=O)c2ccc(C(C)(C)C)cc2)n[nH]1,0,0.22639772,12388 -104218,O=C(N/N=C/c1ccc(OC(F)F)cc1)C1=COCCO1,0,0.29368117,9024 -104220,Cc1nn(CC(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-],0,0.39580595,5704 -104223,O=C1CN(C(=O)COC(=O)/C=C/c2ccco2)c2ccccc2N1,0,0.14942446,17921 -104243,N#C/C(=C(/O)COc1ccc(Br)cc1)c1nnc2n1CCCCC2,0,0.22163512,12658 -104246,O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1Cl,0,0.30706415,8500 -104274,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1,0,0.14384183,18347 -104294,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCC2)cc1,0,0.055453405,23161 -104305,CCOC(=O)c1csc(NC(=O)CC2CCCC2)n1,0,0.1725265,16110 -104309,CCOC(=O)N/N=C/C(Cl)=C/c1ccccc1,0,0.63692266,1655 -104327,FC(F)Oc1ccccc1NC(=S)Nc1cccnc1,0,0.18608925,15086 -104328,CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O,0,0.4481088,4473 -104337,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2s1,0,0.143539,18370 -104340,O=[N+]([O-])c1cccc(CSc2cccc[n+]2[O-])c1,0,0.2701562,10044 -104366,ClCc1csc(-c2ccccc2Cl)n1,0,0.36808828,6481 -104369,CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.20014133,14109 -104372,CCOc1ncccc1C(=O)OCC(=O)NC1CC1,0,0.07668218,22629 -104375,COc1cc(C(=O)NC(C)Cc2cccs2)cc(OC)c1OC,0,0.33635485,7455 -104381,O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)cc1,0,0.0968469,21638 -104385,Cn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21,0,0.43544623,4770 -104399,CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.08906503,22062 -104401,CCC(CC)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.054942306,23173 -104408,Cc1noc(C)c1COC(=O)c1cccc(N(C)C)c1,0,0.25126463,10993 -104438,COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.1015213,21368 -104439,O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1Cl,0,0.14603291,18184 -104447,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.30042273,8754 -104448,COc1cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.17583689,15845 -104455,CNC(=S)Nc1ccc(C)c(NC(=S)NC)c1,0,0.2135296,13235 -104469,Cn1nnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.08810446,22118 -104484,COc1cc(/C=N/OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F,0,0.21506046,13121 -104488,CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.105845414,21077 -104539,Cn1nc(C(=O)OCc2ccccc2F)c2ccccc2c1=O,0,0.21911918,12832 -104567,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)C12CC3CC(CC(O)(C3)C1)C2,0,0.28951234,9205 -104578,Cc1cnc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cn1,0,0.15294288,17622 -104584,COc1ccccc1/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.6952877,1112 -104587,Cc1ccc(C)c(NC(=S)NCC(c2ccccc2)N(C)C)c1,0,0.3031444,8651 -104590,COc1ccc(/C=N/OCC(=O)NCC(C)C)c(OC)c1,0,0.22270744,12593 -104593,CC1CCCCC1NCC(=O)NCc1ccc(F)cc1,0,0.12478746,19771 -104613,O=C(OCc1ccc(F)cc1)c1ccc2ccccc2n1,0,0.5123756,3313 -104616,COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCCC(C)C,0,0.10130046,21381 -104617,Cc1ccc(/C=N/NC(=S)NC2CCCCC2)s1,0,0.3241575,7867 -104643,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCSc2nncs2)c(=O)[nH]c1=O,0,0.11107059,20711 -104645,Cc1cc(Cl)ccc1OCc1cn2cccnc2n1,0,0.43436274,4796 -104658,CCC(C)n1c(C)cc(C(N)=O)c1C,0,0.14392836,18339 -104682,COc1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1,0,0.24164596,11509 -104687,O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1,0,0.21212095,13329 -104693,Cc1cccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1,0,0.07870836,22555 -104695,CCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.3708302,6392 -104715,Cn1nnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.27359587,9863 -104725,CCOc1ccc(CN(C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.32658145,7778 -104729,CCC(C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1,0,0.22706904,12351 -104743,COC(=O)/C(=C\c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1,1,0.77362674,540 -104761,COc1ccc2oc(=Nc3cccc(F)c3)c(C(N)=O)cc2c1,0,0.6078643,1972 -104769,COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(OC)c1OC,0,0.152456,17667 -104792,NC(=O)NC(=O)COC(=O)CCSc1ccccc1,0,0.098782346,21534 -104795,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C,0,0.3823272,6069 -104798,[N-]=[N+]=NCc1cn2cccnc2n1,0,0.11352063,20542 -104845,C/C=C/c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c(OC)c1,0,0.4938311,3613 -104851,N#CC(C#N)=C(Nc1ccccc1)c1ccccc1,0,0.5225597,3177 -104853,Nc1c(Cl)nc(-c2ccccc2)nc1Cl,0,0.5749429,2408 -104854,Nc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,0,0.49184003,3648 -104857,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.19912702,14179 -104866,CCN(C(=O)COc1cccc2cccnc12)C1CCS(=O)(=O)C1,0,0.20370755,13872 -104886,CN(C)c1cccc(C(=O)NCc2ccccc2Cl)c1,0,0.15355313,17571 -104900,COC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.11695431,20336 -104903,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)ccc1OCC(=O)N1CCOCC1,0,0.056352507,23145 -104922,O=C(CN1CCOCC1)Nc1ccc2c(c1)OCO2,0,0.11505911,20454 -104926,CC(C)CNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.14207916,18485 -104942,CC(NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1,0,0.1928486,14617 -104966,COc1ccc(N=C2NC(=O)C(CC(=O)NCCc3ccc(OC)c(OC)c3)S2)cc1,0,0.19754435,14307 -104982,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.09150573,21929 -104984,CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC(=O)N(C)C,0,0.8670573,157 -105007,CCCn1c(=S)[nH]c2cc(Cl)ccc21,0,0.35037476,7014 -105013,CCOc1ccccc1OCC(=O)Nc1nc2ccccc2[nH]1,0,0.4159608,5233 -105046,CN1CCN(CCC(=O)N/N=C/c2ccccc2F)CC1,0,0.1575064,17258 -105078,COc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1,0,0.11821001,20248 -105096,COCC(C)n1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C,0,0.47784188,3913 -105121,COc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1,0,0.5719025,2452 -105123,COc1ccc(-n2cc(-c3ccc(OC(F)F)cc3)[n+]3c2CCCCC3)cc1,0,0.6216966,1825 -105139,CCCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.30821213,8458 -105140,NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.5155368,3267 -105141,CCC(C(=O)OCC(=O)Nc1cccc(OC)c1)c1ccccc1,0,0.14085114,18581 -105152,COc1ccc(CC(=O)OCC(=O)Nc2cccc(Br)c2)cc1,0,0.112458505,20616 -105158,Cc1ccc(C)c(C(=O)COC(=O)CCCNC(N)=O)c1,0,0.081870794,22416 -105161,C=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.105777614,21082 -105163,CCCCN(C(=O)COc1ccc(C)cc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06947752,22861 -105184,COc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.1499252,17877 -105186,COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1,0,0.35468087,6890 -105190,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.33542854,7489 -105203,O=C(Cc1ccccc1F)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.056000415,23151 -105222,CC1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.43144432,4864 -105235,CN(C)CCCSc1nc2ccccc2s1,0,0.2702843,10038 -105239,CCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1,0,0.14957708,17898 -105241,Cc1ccc(SC(C)C(=O)NC(N)=O)c(C)c1,1,0.11567567,20407 -105248,CCCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.13704616,18912 -105257,Cc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)ccc1Br,0,0.19186528,14693 -105312,CC(C)(C)NC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.19890647,14197 -105319,CC(=O)Nc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1,0,0.36879528,6451 -105356,N#Cc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCC2,0,0.41346428,5290 -105365,CC(C)NCC(O)COC1CCC(C(C)(C)C)CC1,0,0.23714705,11794 -105366,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.48035377,3858 -105371,O=C(O)c1cccc(N/N=C/c2ccc(-c3ccccc3)cc2)c1,0,0.7561176,656 -105374,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccc(F)cc2)CC1,0,0.12247675,19936 -105433,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1,0,0.22196698,12641 -105434,O=C(COn1nnc2ccccc21)N1CCN(Cc2ccccc2)CC1,0,0.14102902,18567 -105451,CCCN(C(=O)CCl)C1=CCCCC1,0,0.6075888,1977 -105476,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CC(C)C)c1,0,0.20031251,14099 -105492,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1C,0,0.05650499,23142 -105494,Cc1ccc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.1619505,16926 -105501,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.03564345,23331 -105514,CNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1,0,0.18341517,15279 -105515,CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)C1CCS(=O)(=O)C1,0,0.10520913,21131 -105579,CCOC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.26578805,10232 -105581,O=c1cc(CSc2nnnn2-c2ccccc2)nc2sccn12,0,0.24187575,11494 -105585,CCOc1ccc(C(=O)CCC(=O)NC(CC(C)C)C(=O)OC)cc1,0,0.23234737,12053 -105596,Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N(C)C,0,0.05444809,23179 -105600,CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1,0,0.22730842,12335 -105608,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.28835145,9245 -105640,CCOC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.15265045,17653 -105651,CCOc1ccc(Oc2ccccc2NC(=O)CCNC(C)=O)cc1,0,0.13618691,18976 -105675,O=C(CCc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.25771186,10624 -105706,O=C(COC(=O)c1ccccc1O)NCCCc1ccccc1,0,0.14132199,18542 -105716,CC(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.15051799,17834 -105740,COc1cc(C(NC(C)=O)NC(C)=O)ccc1OCc1ccccc1,0,0.21969019,12787 -105745,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1,0,0.19132552,14730 -105757,COc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.10340893,21238 -105770,Cc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1,0,0.26052433,10476 -105784,CC(C)(C)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.37007388,6413 -105798,Cn1cnnc1SCC(=O)NC1CCCCC1,0,0.1063063,21055 -105799,O=C(NCCc1c[nH]c2ccccc12)c1cncc(Br)c1,0,0.30872133,8442 -105800,COc1ccc(OCc2csc(N)n2)cc1,0,0.24416216,11365 -105808,N#Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.1482542,18008 -105836,Cn1cccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.15179016,17726 -105840,CCS(=O)(=O)c1ccc(N)cc1,0,0.33281505,7566 -105843,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1,0,0.13315518,19178 -105853,CN(C)C(=O)CN1CCN(C(=O)CCl)CC1,0,0.31363872,8267 -105878,CCOc1ccc(C(=O)OCC(=O)NC(C)C)cc1,0,0.15824173,17204 -105884,CCc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,0,0.09265313,21869 -105885,COc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1,0,0.38261175,6062 -105917,CC1CCN(C(=O)C(C)Cl)CC1,0,0.09398608,21805 -105918,COc1ccc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.10653014,21036 -105932,CC(=O)Nc1ccccc1OCCOc1ccc(Br)cc1,0,0.40433148,5481 -105934,COc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)Nc3ccc(SC(F)F)cc3)c2)c1,0,0.8214459,300 -105961,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,0,0.6562677,1456 -105979,COc1cccc(NC(=O)C(c2ccccc2)N2CCN(c3ccccn3)CC2)c1,0,0.21724999,12971 -105987,Cc1csc(N2CCOCC2)n1,0,0.18564528,15122 -105993,O=CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.64238274,1610 -105999,CC1CN(C(=O)C(C)N2CCN(c3ccccc3Cl)CC2)CC(C)O1,0,0.19278078,14621 -106002,Cc1ccc(F)cc1NC(=O)CCOc1ccccc1,0,0.22728059,12337 -106015,COC(=O)CSc1nc2ccccn2c(=O)c1C=O,0,0.33531663,7495 -106023,CCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O,0,0.17921373,15590 -106041,Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2ccccn2)n1,0,0.18295175,15319 -106048,CCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1,0,0.119118966,20185 -106071,N#CCSc1nnc(-c2ccc(F)cc2)n1N,0,0.19426787,14510 -106076,COc1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1,0,0.14638293,18157 -106088,COC(=O)c1cc(NC(=O)c2ccccc2F)cc(C(=O)OC)c1,0,0.17143367,16201 -106089,CCc1nnc(NC(=O)c2ccc3ccccc3n2)s1,0,0.44726065,4488 -106094,CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.37481886,6281 -106117,C/C(=N\NC(=S)NC(C)C)c1ccccc1OC(F)F,0,0.2879197,9260 -106131,CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.20590937,13710 -106133,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.27305406,9900 -106147,CN1/C(=C\C=O)C(C)(C)c2ccccc21,0,0.52652407,3114 -106170,NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.47593507,3951 -106209,O=C1CNC(=S)N1Cc1ccccc1,0,0.15302739,17613 -106211,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC(C)c2ccccc2)cc1,0,0.19547552,14436 -106213,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.35251644,6945 -106246,COc1ccccc1CNC(=O)COC(=O)c1cc(C)oc1C,0,0.17072748,16252 -106291,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccco1,0,0.33601594,7467 -106310,COc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1,0,0.6603914,1413 -106316,CCCCCCCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.1600752,17053 -106322,COc1cc(/C=N/NC(=O)C(N)=O)ccc1OCC(=O)N1C(C)CCCC1C,0,0.18786927,14961 -106352,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)COc1ccccc1F,0,0.1298128,19407 -106359,COc1cc(OC)c(NC(=S)NCc2ccccc2)cc1Cl,0,0.49491996,3592 -106364,O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCN1,0,0.61746514,1863 -106367,COc1cc(/C=N/NC(=O)c2cc(C)oc2C)ccc1O,0,0.61781555,1862 -106397,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1,0,0.14396939,18336 -106398,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C,0,0.24234325,11473 -106403,CCNCc1ccc(OCc2cccs2)c(OCC)c1,0,0.3597913,6713 -106418,CN(C)C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.46792158,4097 -106425,COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.1886632,14916 -106445,COc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OC(F)F,0,0.16973978,16325 -106448,CC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(N)=O,0,0.14624535,18169 -106449,CC(=O)Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.0782122,22575 -106459,CC(C)CCC(C)NC(=O)c1ccc2nccnc2c1,0,0.14773908,18062 -106461,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(N)=O,0,0.07763365,22594 -106493,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1C,0,0.14154857,18524 -106521,COc1cccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)c1,0,0.43705577,4732 -106522,COc1ccc(C(=O)NC(C(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.21800631,12910 -106534,COc1ccccc1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.11078603,20741 -106539,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.17164943,16180 -106543,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1c1cccs1,0,0.2463136,11249 -106549,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)C(C)C)c1,0,0.123630814,19857 -106550,COc1ccc(/C(C)=N/NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1,0,0.40041494,5583 -106568,COc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.14723125,18096 -106576,O=C(O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.17353006,16030 -106589,CCOc1ccccc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.14766516,18068 -106608,COc1ccc(OC)c(S(=O)(=O)N2CCNCC2)c1,0,0.13416675,19106 -106612,Cc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)cc1,0,0.18426313,15219 -106615,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCc1ccco1,0,0.1839835,15237 -106620,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.27948883,9592 -106627,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl,0,0.06578785,22967 -106640,Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.19765383,14297 -106677,CSc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.116155244,20386 -106681,NCCCn1cnc2ccccc21,1,0.18460418,15200 -106701,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.47702247,3927 -106705,OCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.37795904,6185 -106710,Cc1csc(SCC(=O)NCc2ccccc2Cl)n1,0,0.16699639,16538 -106712,COCC(C)Nc1nc(C)c(C(C)=O)s1,0,0.3223325,7931 -106715,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12939684,19432 -106720,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.25364503,10855 -106731,CCOC(=O)c1c(C)[nH]c(C2=NNC(=NC(C)COC)SC2)c1C,0,0.59131056,2187 -106740,NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,1,0.53138644,3030 -106747,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2)c1,0,0.19316116,14592 -106773,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.094295345,21785 -106775,Cc1csc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.14540371,18231 -106783,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1O,0,0.16051814,17023 -106797,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(C#N)cc1,0,0.1955854,14429 -106826,CNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1,0,0.19534592,14442 -106827,CCCn1c2c(c(=O)n(C)c1=O)C(=O)CN2,0,0.149338,17927 -106832,Cc1ccc(C)c(OCc2nnc(SCC(=O)NC(=O)NCc3ccco3)o2)c1,0,0.24632339,11248 -106843,COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2ccccc2F)c(=O)[nH]c1=O,0,0.13413827,19110 -106845,CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2ccccc2)CC1,0,0.14026006,18621 -106848,CC(=O)NC(CC(=O)N(C)Cc1cccc(Cl)c1Cl)c1ccccc1,0,0.26165122,10414 -106856,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.07617847,22653 -106862,CNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC,0,0.2691853,10087 -106878,Cc1ccccc1CN(C)CC(=O)Nc1c(C)cccc1C(C)C,0,0.27121577,9987 -106890,COC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C,0,0.2439225,11377 -106892,O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Br)c1,0,0.17146452,16196 -106896,C/C=C/c1ccc(OCC(=O)NCc2ccccc2OC)c(OC)c1,0,0.4521098,4382 -106915,COC(=O)C(O)(NC(=O)c1ccncc1)C(F)(F)F,0,0.1290577,19454 -106939,CN(CC(O)COCc1ccccc1F)C1CCCCC1,0,0.25574282,10729 -106954,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)c1C,0,0.2807706,9537 -106959,CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.3993701,5613 -107003,COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.61066693,1932 -107007,CCOc1ccc(OCCC(=O)Nc2ccc(F)cc2C)cc1,0,0.30506697,8577 -107022,CCCN(CCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.6126482,1910 -107045,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)O,0,0.18553929,15128 -107071,O=C(CN1CCCc2ccccc21)NCCc1ccc(F)cc1,0,0.20091158,14055 -107085,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.085510306,22239 -107102,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10227132,21316 -107110,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2O1,0,0.069664724,22858 -107111,COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc2C)cc1,0,0.1631428,16834 -107117,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c1OC,0,0.15643798,17349 -107142,Cc1occc1-c1nnc(SCC(=O)O)n1-c1ccccc1,0,0.13636117,18959 -107145,NNc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.17725776,15757 -107157,CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1,0,0.70441806,1034 -107172,CCCn1c(O)c(N=N)c2ccccc21,0,0.3686015,6460 -107185,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.13291842,19198 -107189,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.1887336,14914 -107204,CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC(=O)NC(C)C,0,0.10937007,20851 -107238,O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)O,0,0.09573719,21703 -107240,C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.1740391,15984 -107246,CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.113613226,20537 -107325,O=C(Nc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21729663,12964 -107332,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cccs2)c1,0,0.260403,10485 -107351,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1,0,0.08629218,22196 -107397,CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O,0,0.48837817,3707 -107413,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O,0,0.14296183,18421 -107460,CCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.17642194,15809 -107471,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.2575198,10633 -107480,CC(=O)c1ccc(N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.1415942,18521 -107489,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1cccs1,0,0.12796578,19533 -107516,O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1,1,0.38264447,6061 -107542,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C,0,0.50711703,3392 -107554,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCOC)c1,0,0.082412064,22395 -107566,CCCCn1c(SCC(=O)N2CCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.13829343,18799 -107574,O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.16564885,16655 -107578,O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1,0,0.25951046,10528 -107589,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCCC3)c2)cc1,0,0.13922171,18718 -107599,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.091791436,21913 -107601,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.1487942,17968 -107606,Cc1ccc(-n2c(O)c(C=Nc3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)cc1C,0,0.60927397,1953 -107625,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.053586632,23190 -107629,Cc1nnc(SC(C(=O)c2ccccc2)c2ccccc2)[nH]c1=O,0,0.24661696,11238 -107651,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)C2CCCCC2)c1,0,0.10742011,20975 -107669,CC(=O)Nc1ccc(C(=O)OCC(=O)N(C)C2CCCCC2)cc1,0,0.11972183,20135 -107673,O=C(CCOc1ccccc1F)N1CCN(c2ccccc2O)CC1,0,0.17543292,15868 -107676,CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.57723314,2369 -107683,CCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1,0,0.072629966,22766 -107710,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1,0,0.39255595,5799 -107724,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1=O,0,0.10628449,21057 -107726,COc1ccc(S(=O)(=O)N2CCNCC2)cc1OC,0,0.13165018,19276 -107736,CCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.46973667,4061 -107746,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccco1,0,0.16575503,16642 -107771,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.27211368,9951 -107789,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Sc2ccccc2)n1,0,0.42131487,5098 -107798,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1,0,0.543819,2840 -107829,CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.10575312,21088 -107846,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.079812355,22506 -107860,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(N)=O)cc1,0,0.11087489,20733 -107866,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.14371435,18352 -107877,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.20690735,13643 -107879,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.08482777,22277 -107891,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.082354486,22398 -107910,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.22339012,12551 -107925,CN(C)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.100504324,21427 -107943,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1,0,0.23895524,11679 -107966,O=C(OCn1nnc2ccccc2c1=O)c1ccc(O)cc1,0,0.13878542,18762 -108021,CCOC(=S)N/C(=N\S(C)(=O)=O)c1ccccc1,0,0.24774985,11184 -108041,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.054782234,23175 -108051,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCc3c(C)noc3C)c2)cc1Cl,0,0.4244849,5034 -108054,N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,0,0.15396032,17539 -108062,Cc1ccccc1OCc1csc(N)n1,0,0.2529783,10886 -108065,CCNC(=O)NC(=O)CSc1ccc2ccccc2c1,0,0.20286414,13913 -108080,COc1ccc(NC(=O)/C=C/c2ccco2)cn1,0,0.55957353,2628 -108104,Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c1,0,0.3383959,7385 -108112,CCC(CC)c1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.14730175,18091 -108115,Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1,0,0.35225976,6957 -108128,CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.24488105,11322 -108129,COCC(C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.11858476,20224 -108130,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1,0,0.11651821,20369 -108175,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C,0,0.15811333,17215 -108177,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C,0,0.2859059,9341 -108185,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2)c1,0,0.16130412,16971 -108195,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.1544804,17498 -108197,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1,0,0.3670098,6510 -108222,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCCC1,0,0.44364256,4574 -108226,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.15462855,17480 -108234,COc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1,0,0.34348953,7216 -108272,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ccsc1=N,0,0.16014364,17047 -108289,COc1ccccc1-c1nnc(SCC(=O)NCc2cccs2)n1N,0,0.10823776,20930 -108291,CC(C)(C)NC(=O)NC(=O)CSc1nncs1,0,0.10097819,21395 -108299,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)CC1,0,0.12140039,20020 -108302,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1,0,0.12878339,19471 -108303,CC(=O)N1CCN(S(=O)(=O)c2c(F)cc(F)c(Cl)c2F)CC1,0,0.10132337,21379 -108347,NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.091457255,21931 -108353,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,0,0.17637497,15814 -108362,Fc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.3239839,7872 -108375,COc1cc2nc(CN3CCN(C(C)=O)CC3)[nH]c(=O)c2cc1OC,0,0.21973422,12785 -108378,CN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.10758842,20968 -108380,C/C(=N\S(=O)(=O)c1ccc(C)cc1)NC(=S)Nc1ccc(C)cc1,0,0.38204035,6074 -108383,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C#N)c1,0,0.21065032,13417 -108390,COCCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.2736156,9862 -108393,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(C)=O,0,0.1408517,18580 -108407,CC(OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N,0,0.16833237,16439 -108408,COc1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.27450627,9831 -108411,O=C(COC(=O)c1cccs1)NCCCc1ccccc1,0,0.11299254,20577 -108425,Cc1ccccc1S(=O)(=O)/N=C(/Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1,0,0.1634725,16812 -108444,CN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.32541254,7829 -108445,COc1ccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.5931519,2163 -108464,Nc1cc(Cl)ccc1N1CCCCCC1,0,0.38697144,5947 -108476,C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F,0,0.1740385,15985 -108484,CCc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.19667727,14360 -108491,N#Cc1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.06886253,22886 -108492,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)CC1,0,0.122285195,19948 -108497,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC1CCS(=O)(=O)C1,0,0.15839154,17186 -108505,O=C(COC(=O)COc1cccc2ccccc12)NCC(F)(F)F,0,0.112931855,20583 -108527,COc1ccc(CCNC(=O)CN2C(=O)NC(CCSC)C2=O)cc1,0,0.08133035,22434 -108530,CCc1ccc(NC(=S)NCC2CCCN2CC)cc1,0,0.2800081,9564 -108533,Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.579477,2339 -108581,CCN(C(=O)CSc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.07607558,22656 -108582,OCCN(Cc1ccccc1)C(=S)NC1CCCCC1,0,0.22688033,12363 -108589,CNc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.13478673,19070 -108592,C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.14534841,18234 -108619,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)cc1,0,0.2596366,10519 -108621,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.16466314,16722 -108655,CC(NC(=O)CSc1ncccn1)c1ccc(Cl)cc1Cl,0,0.25513285,10759 -108665,N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.17703222,15769 -108670,O=C(COC(=O)C1=COCCO1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.116863556,20340 -108692,Cc1ccc(NC(=O)c2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.2577032,10625 -108694,COc1cc2nc(CN(C)Cc3ccc(Cl)cc3)[nH]c(=O)c2cc1OC,0,0.72999495,828 -108709,COc1ccc(N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1,0,0.5870334,2235 -108710,Cc1cc(C)n2c(SCC(=O)NC3CCCCC3C)nnc2n1,0,0.10987038,20806 -108712,CN(C(=O)C1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C1CCS(=O)(=O)C1,0,0.09712422,21620 -108730,COC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1,0,0.39652783,5678 -108732,Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1,0,0.26901934,10094 -108743,COc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br,0,0.1291378,19449 -108764,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.12410414,19820 -108785,CCN(C(=O)CSc1cc(C)c2cccc(C)c2n1)C1CCS(=O)(=O)C1,0,0.1546297,17479 -108795,Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc21,0,0.24532619,11298 -108796,CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OC,0,0.57865477,2352 -108807,O=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1,0,0.09499237,21754 -108830,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c(C)c1,0,0.10263407,21292 -108842,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3sccc23)c1,0,0.17832881,15656 -108845,CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.110889256,20730 -108856,C=CCOc1ccc(CN(C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.19068752,14770 -108858,O=C1CN(C(=S)Nc2ccccc2Cl)CCN1,0,0.15128216,17764 -108889,COCC(C)NC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1,0,0.21688518,12994 -108923,COc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.15083331,17804 -108937,Oc1ccccc1N1CCN(CC(O)COCc2ccccc2Cl)CC1,0,0.48298794,3814 -108956,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)F)cc1,0,0.33654124,7446 -108975,CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1)C(C)C,0,0.21031258,13431 -108976,Cc1cc(C)n2cc(CSc3ncn[nH]3)nc2n1,0,0.16815527,16457 -108980,CC(=O)N1CCN(CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1,0,0.17921911,15589 -108981,CN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)cc1,0,0.29541937,8948 -108992,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.2001814,14105 -109050,CCCCn1c(N)c(N(CC)C(=O)/C=C/c2ccco2)c(=O)[nH]c1=O,0,0.47155443,4019 -109054,C/C(=N\NC(=O)C1CC1)c1ccc(N2CCOCC2)cc1,0,0.1900573,14814 -109058,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CC1,0,0.092459515,21878 -109061,O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11385786,20521 -109070,CCOc1ncccc1C(=O)N1CCCSC1=Nc1ccc(C(C)=O)cc1,1,0.2855955,9351 -109090,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br,0,0.107401565,20978 -109104,COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2C)c1,0,0.5898399,2199 -109132,CCOC(=O)C(=CNc1ccc(C#N)cc1)C(=O)OCC,0,0.39275068,5794 -109136,Cc1ccc(NC(=O)Cn2ccsc2=N)cc1S(=O)(=O)N(C)C,0,0.13497831,19059 -109157,CNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.4529908,4365 -109171,CCN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13837287,18793 -109174,COc1ccc(CCNC(=O)CC2SC(=NCc3ccccc3OC)NC2=O)cc1,0,0.17270833,16091 -109177,CCOc1ccc(CN(C)C(=S)NCc2ccccc2)cc1OC,0,0.3183621,8078 -109188,Cc1cccc(C(=O)N(c2ccccn2)C(C)c2ccco2)c1,0,0.2935312,9030 -109203,C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.09221058,21893 -109248,Cc1ccccc1NC(=O)c1ccccn1,0,0.30485284,8583 -109266,Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.21088125,13406 -109302,Cc1cc(Br)ccc1SCC(=O)Nc1cccnc1,0,0.1952733,14447 -109310,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,0,0.08932246,22053 -109315,COc1cc(CCC(=O)NNC(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.18902516,14895 -109319,COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1,0,0.3438837,7201 -109321,Cc1ccccc1Nc1nc(Cl)c(C=O)s1,0,0.5645411,2551 -109327,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0,0.3628287,6624 -109335,CN(C)CC(C)(C)CNC(=O)c1cc(Br)cc(Br)c1O,0,0.32868454,7705 -109350,CCCn1c(SCC(=O)NCc2ccccc2Cl)n[nH]c1=O,0,0.095952004,21691 -109353,CCCS(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.23133366,12117 -109358,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(F)c(F)c1F,0,0.22381835,12526 -109372,O=C(CCCc1cccs1)Nc1nccs1,0,0.19856443,14229 -109384,CCCn1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC)n1,0,0.5989348,2088 -109386,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.15579583,17398 -109401,COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O,0,0.51763844,3245 -109407,Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1,0,0.13405538,19116 -109416,CN(CCO)CCOCCOc1cccc2ccccc12,0,0.23917507,11664 -109431,C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C)cc2)c1=O,0,0.52711535,3102 -109452,CC(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1,0,0.5033978,3462 -109463,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1,0,0.24720556,11210 -109470,Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F,0,0.0630892,23025 -109526,Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1,0,0.83348995,258 -109535,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.30287305,8662 -109538,Cc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.06684108,22933 -109543,CCOC(=O)C1CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.080995284,22450 -109552,Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)NN,0,0.23160546,12096 -109556,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1cccs1,0,0.19827206,14256 -109577,COCCN(CCOC)C(=O)C1CCCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)C1,0,0.12785773,19542 -109578,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O,1,0.6023193,2041 -109581,O=C(N/N=C/C1CC2C=CC1C2)c1ccccc1O,0,0.4675913,4104 -109589,Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1,0,0.12165152,19995 -109613,NNC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.41886118,5154 -109617,CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22254562,12605 -109625,CN(C)c1ccc(Cl)cc1N,0,0.27649903,9727 -109632,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.11148855,20682 -109646,COc1ccc(CCN(C)C(=O)CSc2nnnn2C)cc1OC,0,0.08237085,22397 -109648,COc1ccccc1N(CC(=O)N(c1ccccc1)C(C)C)S(=O)(=O)c1cccs1,0,0.48604372,3750 -109650,CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.07362219,22733 -109654,Oc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.6753022,1269 -109669,COCC(C)n1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2ccccc2c1=O,0,0.47076148,4039 -109694,Cc1ccc(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C,0,0.73692375,772 -109701,CCN(CC)S(=O)(=O)c1cccc(NN=c2c(=O)c3ccccc3c2=O)c1,0,0.3491146,7055 -109708,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCCC1,0,0.07979276,22507 -109709,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(F)cc1,0,0.13379435,19138 -109742,NNC(=O)CCN1CCCCC1,0,0.1868313,15037 -109751,CCC(=O)c1ccc(OC(C)C(=O)NC2(C#N)CCCCC2)cc1,0,0.2671336,10168 -109782,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc1,0,0.15460669,17484 -109846,COc1ccccc1CNC(=O)C(NC(=O)c1ccccc1C)C(C)C,0,0.16599993,16617 -109847,COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.18951501,14861 -109860,CC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O,1,0.22392288,12521 -109862,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.10179343,21352 -109863,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.1264583,19662 -109864,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCO2,0,0.41718864,5202 -109877,CSc1ccccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.06787283,22904 -109880,CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1,0,0.31916147,8049 -109881,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)s1,0,0.5733866,2434 -109883,CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1,0,0.22869845,12254 -109889,CN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13801782,18825 -109912,O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1Cl,0,0.46067217,4216 -109945,COc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.20690927,13641 -109963,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F,0,0.5492893,2771 -109965,Oc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1,0,0.7193971,910 -109967,CC(C)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1,1,0.7459491,713 -109992,Cc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O,0,0.14403689,18328 -109994,CCOC(=O)N1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1,0,0.1344651,19093 -110001,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(OC)c1,0,0.14213741,18480 -110007,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.09839711,21553 -110008,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.077745534,22588 -110021,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1,0,0.1808015,15475 -110032,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(Cl)cc2)cc1,0,0.2117294,13353 -110036,CCC/C(=N\NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1,0,0.2713988,9976 -110069,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F,0,0.24591649,11267 -110072,CCc1ccc(-c2nc(N)sc2C)cc1,0,0.33828956,7389 -110094,CC1CN(/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)CC(C)O1,0,0.2527971,10895 -110097,CC(=O)N(Cc1ccccc1)c1ccccc1C(=O)O,0,0.13619806,18973 -110128,CCCc1cc2c(=O)c(-c3cscn3)c(C(=O)OCC)oc2cc1O,0,0.4930197,3627 -110140,O=C(OCC(=O)c1ccccc1Br)c1ccncc1,0,0.15462975,17478 -110150,COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17062806,16261 -110167,NC(=O)NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.13446349,19094 -110174,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C1CCS(=O)(=O)C1,0,0.31655034,8154 -110182,COCCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.1596368,17100 -110187,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N(CCC#N)c3ccccc3)ccc12,0,0.09518256,21740 -110189,Nc1ccc(C(=O)OCc2nc3ccccc3s2)cc1,0,0.47247684,4002 -110196,COc1ccc(OCC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.22835477,12276 -110241,O=C(NCc1ccccc1Cl)C1CC(=O)N(Cc2ccccc2)C1,0,0.15284304,17630 -110269,CCCOc1ccc(/C=C/C(=O)O)cc1OC,0,0.17945395,15569 -110271,CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1,0,0.27530402,9794 -110279,CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(N)c1,0,0.34182832,7273 -110309,O=C(O)CSc1ncccn1,0,0.096373945,21665 -110354,COc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)c([N+](=O)[O-])c1,0,0.18925174,14878 -110361,CC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,0,0.26159635,10415 -110365,O=C(O)c1cccc(Cl)n1,0,0.1277452,19551 -110374,O=C(O)c1c(Cl)nc2ccccn12,0,0.15279788,17633 -110383,CN(C)S(=O)(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1,0,0.18922617,14881 -110391,COc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1,0,0.13922547,18717 -110397,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C,0,0.05525502,23164 -110417,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.3833431,6042 -110428,CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)Cc1nc2ccccc2c(=O)[nH]1,0,0.5660899,2528 -110465,CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.14907056,17946 -110469,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.22552611,12435 -110488,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1,0,0.4464845,4509 -110543,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)C2CC=CCC2C1=O,0,0.08912906,22058 -110544,CC(=O)Nc1ccc(SCC(=O)O)cc1,0,0.18473923,15188 -110546,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)cc1,0,0.36307198,6614 -110567,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.085942246,22222 -110584,Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2)c1C#N,0,0.17828171,15661 -110602,Cc1csc(SCC(=O)NCc2ccccc2)n1,0,0.15782334,17233 -110612,CCOc1ccc(CCNC(=O)COC(=O)c2ccccc2O)cc1OCC,0,0.14529033,18238 -110614,CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1cccc(OC)c1,0,0.15702273,17288 -110620,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.07506648,22691 -110628,Cn1nc(C(=O)NNc2c(F)c(F)cc(F)c2F)c2ccccc2c1=O,0,0.27845272,9635 -110645,O=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1,1,0.87792337,123 -110667,O=C1CN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c2ccccc2N1,0,0.20707184,13626 -110686,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C,0,0.36299035,6619 -110707,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC1CCCO1,0,0.23272035,12032 -110711,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.13960175,18678 -110731,COc1ccc(N2C(=O)CC(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.09925121,21512 -110735,O=C(O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.11076862,20742 -110740,COc1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.28342,9439 -110749,C/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.3949816,5730 -110759,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.07351294,22737 -110796,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)cc1,0,0.20012447,14113 -110801,CC(=O)c1ccc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1,0,0.2951895,8961 -110830,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13880005,18758 -110854,Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2n1,0,0.15295021,17621 -110864,COc1cc2nc(CN(C)Cc3ccc(OC)c(OC)c3OC)[nH]c(=O)c2cc1OC,0,0.6766073,1259 -110872,CC1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC(C)O1,0,0.1027141,21288 -110892,O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11515669,20444 -110894,Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1,0,0.23932101,11652 -110895,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.17337221,16037 -110900,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.12266603,19924 -110919,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.27852455,9632 -110940,CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1,0,0.32537296,7832 -110956,CSc1ccccc1NC(=O)CN1CCCCC1,0,0.17390713,15996 -110966,CCN(C(=O)CSc1nc2ccccc2c(=O)n1C(C)COC)C1CCS(=O)(=O)C1,0,0.06473185,22992 -110978,Cc1ccc(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1C,0,0.30964282,8409 -110989,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21850581,12871 -110991,COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.42909148,4916 -111003,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F,0,0.18645461,15058 -111015,COc1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.13161366,19281 -111021,CCN1C(=O)/C(=C\N(C)C)S/C1=N\S(=O)(=O)c1ccccc1,0,0.38703766,5945 -111035,CC(=O)NC(CC(=O)N(C)Cc1c(F)cccc1Cl)c1ccccc1,0,0.17556526,15858 -111048,COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1OC,0,0.11223828,20637 -111076,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.13649985,18946 -111112,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.19190869,14688 -111114,CCN(CC)S(=O)(=O)c1ccc(N(C)CCc2ccc(OC)c(OC)c2)nc1,0,0.19817255,14260 -111123,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Br,0,0.16010055,17051 -111136,O=C(CCCSc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.24422559,11362 -111150,O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1,0,0.5917384,2183 -111152,O=C(O)c1cccnc1Sc1ccc(Cl)cc1,0,0.22369872,12537 -111204,CCNC(=O)NC(=O)C(C)Sc1ncc(C(F)(F)F)cc1Cl,0,0.15017147,17861 -111205,COc1ccc(CNC(=O)c2cc(C)nc3ccccc23)cc1OC,0,0.46810582,4090 -111238,Nn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CC1,0,0.086256385,22201 -111247,Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.2752713,9797 -111292,COc1ccc(CC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1,0,0.1268636,19625 -111320,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1,0,0.5433715,2848 -111323,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.1392517,18712 -111325,O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.119397886,20162 -111333,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC(F)(F)F,0,0.49178115,3650 -111357,O=C(OCc1nnc(-c2ccccc2)o1)c1cccnc1Cl,0,0.19225782,14656 -111359,O=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.16334645,16822 -111365,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCc1ccccn1,0,0.28048003,9547 -111397,CCN(CC)Cc1oc(CO)cc(=O)c1O,0,0.17201477,16150 -111402,CC(C)C(C)(C#N)NC(=O)CSc1nncn1-c1ccccc1,0,0.13431424,19102 -111422,COc1ccccc1NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.18212573,15389 -111428,CC(C)C(OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)NC(N)=O,0,0.11657443,20361 -111441,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2045183,13819 -111448,CCc1nc2ccc(C(=O)Nc3nnc(C)s3)cc2nc1CC,0,0.37438807,6293 -111482,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1,0,0.25560156,10738 -111508,CCN1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1,0,0.25781295,10618 -111525,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.5162315,3261 -111535,Cc1ccc(S(=O)(=O)NC(CN2CCOCC2)=NCCNS(=O)(=O)c2ccccc2)cc1,0,0.21007228,13447 -111538,CC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.2047826,13797 -111554,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.18764928,14979 -111561,Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21,0,0.4649755,4149 -111563,Cc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.23870991,11702 -111566,CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.23535633,11896 -111573,CCN(CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1cccc(C)c1,0,0.2053358,13755 -111587,Cc1ccc(S(=O)(=O)NCCN=C(CN2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24317081,11421 -111588,C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20686673,13645 -111594,COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.13498488,19055 -111621,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC,0,0.19361612,14555 -111636,Cc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.1683309,16440 -111651,Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1,0,0.30299473,8657 -111652,COc1cccc(C2CC(c3c(Cl)cccc3Cl)n3nc(N)nc3N2)c1,0,0.1636294,16802 -111661,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.08047177,22481 -111684,CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21,0,0.26279846,10365 -111697,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1,0,0.22835766,12275 -111698,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)o1,0,0.50901973,3365 -111719,CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)CCc1ccccc1,0,0.1324743,19234 -111728,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c1,0,0.16793177,16470 -111729,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.22115885,12688 -111739,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCN1CCOCC1,0,0.2396858,11632 -111775,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OCC)c1OCC,0,0.5124375,3312 -111777,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1,0,0.086285874,22198 -111785,COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S,0,0.13779747,18847 -111789,CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccc(OC)cc4OC)CC(=O)N3C2)cc1,0,0.2843727,9404 -111795,Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2578633,10612 -111806,COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.09584949,21699 -111809,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.26197505,10402 -111819,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.10949056,20843 -111845,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1,0,0.45132145,4398 -111883,COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.17885838,15619 -111885,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1-c1ccc(F)cc1,0,0.3024015,8676 -111947,COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCN(C)CC1,0,0.2493842,11095 -111955,O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15411107,17525 -111963,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1,0,0.49732313,3554 -111964,O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCO,0,0.11617125,20383 -111970,CCOc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4577929,4277 -111981,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F,0,0.122381076,19942 -111985,COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.27340287,9881 -112002,CCCCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12,0,0.20802046,13566 -112012,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1,0,0.14987251,17881 -112013,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1,0,0.14976682,17885 -112020,CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.10695404,21008 -112032,COc1ccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)cc1OC,0,0.3023262,8679 -112081,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)cc1,1,0.51042885,3347 -112094,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC(C)C3)c21,0,0.18599729,15090 -112098,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.15135066,17759 -112130,O=C(COc1ccc(F)cc1Br)N1CCN(c2ncccn2)CC1,0,0.14627308,18166 -112138,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.09112677,21952 -112168,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1357909,19001 -112179,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC,0,0.81030506,355 -112202,N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)O,0,0.2906916,9151 -112232,Cc1ccccc1NC(=O)c1cccc(S(C)(=O)=O)c1,0,0.14949773,17911 -112240,Cc1nc(OCc2c(C)noc2C)c2ccccc2n1,0,0.5658748,2531 -112241,Cc1ccc(NC(=O)CN(C)C(=O)c2cc3ccccc3o2)cc1,0,0.1925749,14638 -112242,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4)c(=S)[nH]c3c2)CC1,0,0.22641985,12386 -112244,CCOc1cc(C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1,0,0.110237196,20777 -112262,COc1ccc(C(=O)N=c2sccn2C)cc1,0,0.25795513,10608 -112278,COCCN(CCOC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O,0,0.1603275,17035 -112283,CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1,1,0.49105603,3662 -112291,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.15320447,17599 -112317,CCOC(=O)c1cccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)c1,0,0.22271243,12591 -112318,COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.22472787,12474 -112328,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O,0,0.0847173,22282 -112329,CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.38611132,5978 -112359,CCOc1cc(C2C(C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O,0,0.38907003,5879 -112360,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.099204175,21515 -112375,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1,0,0.25949338,10529 -112399,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4F)CC3)c1)c1ccccc1O2,0,0.37427583,6295 -112400,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)CC1,0,0.38196307,6079 -112454,COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O,0,0.36912003,6445 -112471,COc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.070574045,22828 -112489,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1,0,0.11832267,20237 -112496,COc1cc2c(cc1OC)C(C(=O)N1CCCCC1)C(c1ccccc1F)N(C)C2=O,0,0.21282384,13285 -112498,N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21,0,0.6274671,1771 -112535,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC,0,0.08292147,22371 -112548,O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl,0,0.46234626,4189 -112554,CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.18243693,15365 -112558,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1Cl,0,0.38753173,5927 -112586,Cc1nnc(SCC(=O)NC(=O)NCCC(C)C)s1,0,0.061793406,23050 -112588,CCCNC(=O)NC(=O)CSc1ccc(C)cc1C,0,0.115299836,20436 -112595,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1,0,0.24190642,11492 -112596,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCOCC3)c(=O)c2c1,0,0.11094036,20722 -112604,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1cccc(C(C)=O)c1,0,0.4033218,5504 -112613,COc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-],0,0.30073842,8742 -112629,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccs2)c1,0,0.51258254,3310 -112633,Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,0,0.116622135,20355 -112658,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(C)(C)C)c2n1,0,0.5648256,2543 -112663,Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2)no1,0,0.1111369,20707 -112674,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc(Cl)cn1,0,0.22746599,12327 -112723,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C,0,0.4181913,5170 -112735,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C,0,0.4184607,5165 -112737,COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCC3)nnc12,0,0.2639338,10313 -112741,CCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.21996364,12768 -112775,CCOc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.30632865,8532 -112778,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1,1,0.17483872,15911 -112815,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3c(C)noc3C)cc2)cc1,0,0.4326749,4835 -112852,Fc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1,0,0.51776975,3244 -112953,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O,0,0.086067386,22217 -112963,COCCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nc2ccccc21,0,0.5505991,2760 -112972,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.10959463,20832 -113002,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)/C(C#N)=C(\C)N)c1,0,0.12959312,19419 -113003,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.45837325,4265 -113042,N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N,0,0.63307124,1694 -113084,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc2c(c1)OCO2,0,0.37141722,6376 -113132,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1,0,0.52234405,3182 -113144,COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.68177783,1204 -113151,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2,0,0.14075574,18588 -113221,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccc(C)cc3[nH]2)c(=O)[nH]c1=O,0,0.08279177,22379 -113222,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccc(O)cc3c2=O)cc1OC,0,0.24117409,11539 -113230,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.30798373,8467 -113248,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)(C3)C2,0,0.10805469,20941 -113253,S=c1nc(-c2cc(Cl)ccc2Cl)[nH][nH]1,0,0.3752052,6274 -113356,O=C1CS/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)N1,0,0.4816454,3829 -113359,CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.10301951,21261 -113371,CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl,0,0.30561614,8554 -113405,COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11939716,20164 -113408,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.21022858,13437 -113420,O=C(COc1ncnc2ccccc12)Nc1cccc([N+](=O)[O-])c1,0,0.24860707,11132 -113429,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1,0,0.15276222,17636 -113443,CN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)C1CCS(=O)(=O)C1,0,0.14581892,18201 -113451,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1,0,0.13325298,19173 -113458,O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(OC(F)F)cc1,0,0.15520632,17445 -113460,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.09118506,21947 -113493,CCCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.18242155,15366 -113516,C=CCNC(=S)Nc1ccc(Cl)cc1F,0,0.16653219,16571 -113520,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.115580946,20414 -113526,COC(=O)Cc1csc(NC(=O)CSc2nnc3ccccn23)n1,0,0.08526918,22248 -113545,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,0,0.752214,679 -113547,CCOc1ccc(C2=CS/C(=C(\C#N)c3nnc4n3CCCCC4)N2CC)cc1,0,0.366744,6519 -113556,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C,0,0.1765559,15800 -113560,CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,1,0.80805343,364 -113564,COc1cc2[nH]c3c(=O)n(CCN(C(C)C)C(C)C)cnc3c2cc1OC,0,0.416339,5221 -113574,Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1,1,0.95981604,8 -113575,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)sc21,0,0.47554684,3959 -113586,CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.1625429,16876 -113595,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21,0,0.531493,3027 -113596,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.08306084,22363 -113630,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)cc1,0,0.38908076,5878 -113659,N#C/C(C(=O)NCc1ccco1)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.47281298,3997 -113662,CCOc1cccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)c1,0,0.11021012,20780 -113663,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.1066038,21032 -113664,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O,0,0.31851327,8073 -113674,CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)CC1,0,0.8517071,192 -113677,COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1,0,0.27012485,10045 -113685,CCOCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.45652324,4303 -113689,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.95546055,15 -113702,Cc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.2027547,13919 -113736,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(F)cc1,0,0.06939151,22867 -113737,CCOC(=O)C1/C(=N\O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(C)C)cc1,0,0.18886496,14902 -113740,COc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.42083144,5113 -113763,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1,0,0.7090227,996 -113771,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl,0,0.29249042,9076 -113784,CC1CCCC(NC(=O)CNCc2ccccc2F)C1C,0,0.14813969,18018 -113808,CCOC(=O)c1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1,0,0.31768906,8106 -113831,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.28859708,9237 -113835,COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1,0,0.36003092,6701 -113840,CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc(OCC)c1OCC,0,0.42427966,5042 -113862,CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O,0,0.15659283,17329 -113867,CCOc1ccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.4204237,5124 -113886,C/C(=N\NC(=O)C(N)=O)c1ccc(O)cc1O,0,0.17363411,16021 -113912,Cc1ccc(-n2c(P(C)(=O)O)nc3ccccc32)cc1,0,0.35244042,6950 -113936,Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.67720604,1246 -113946,COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,0,0.69405365,1118 -113954,O=C(O)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,0,0.27120337,9988 -113966,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(N2CCOCC2)cc1,0,0.11178388,20659 -113967,Cc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-],0,0.17450875,15940 -113983,CSCCC(NS(=O)(=O)c1ccc(C)c(C(=O)O)c1)C(=O)O,0,0.071821846,22789 -113988,Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F,0,0.46481726,4151 -113994,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)CO1,0,0.6837873,1189 -113996,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC,0,0.24993615,11069 -114000,COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.108143575,20933 -114002,COc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cc(OC)ccc2OC)cc1,0,0.19077957,14764 -114008,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.19010627,14809 -114009,Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.10549249,21102 -114050,Cc1cccc(-n2c(O)c(C=Nc3ccccc3)c3ccccc3c2=O)n1,0,0.6502037,1516 -114054,O=C(COC(=O)CNC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.09641956,21662 -114055,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NN,0,0.104692824,21162 -114079,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.17942546,15572 -114086,COC(=O)c1sc(NC(=O)CSc2n[nH]c(N)n2)c(C(=O)OC)c1C,0,0.18189359,15399 -114088,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.41122958,5337 -114103,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,0,0.40032893,5586 -114106,COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1,0,0.24135596,11529 -114111,O=C(CCO)c1ccc(O)cc1,0,0.491661,3653 -114113,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,0,0.7127116,968 -114140,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.48839438,3705 -114144,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.1298224,19406 -114173,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.48973215,3683 -114179,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.13059835,19355 -114183,C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,1,0.7435549,725 -114184,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)[C@@H](CCCO)[C@H](OCC)O1,0,0.22162549,12660 -114245,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.3860168,5979 -114249,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.33564532,7479 -114260,C#Cc1ccc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.48076627,3848 -114267,C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.18879652,14906 -114280,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.2511939,11001 -114285,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.7486535,702 -114309,NC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.43668076,4741 -114312,C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)[C@H](CCCO)[C@@H](OCC)O1,0,0.24185714,11496 -114318,NC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.43485975,4785 -114320,NC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.45233935,4375 -114326,CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCC(C)(C)C)N=O)N=O)N=O,0,0.18497679,15174 -114332,CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O,0,0.18663357,15048 -114338,CN(C[C@H](Cc1ccccc1)N(CCN(CCc1ccccc1)N=O)N=O)N=O,0,0.19043483,14788 -114395,C/C(CC(=O)Nc1cc(Cl)ccc1C)=N\NC(N)=O,0,0.121747226,19987 -114400,COc1cc(C(=O)[O-])ccc1Cl,0,0.23379861,11979 -114426,NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.59658056,2121 -114446,Cc1cc(C(=O)OCC(=O)NC(C)C)c2ccccc2n1,0,0.17713329,15760 -114450,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1,0,0.13284685,19204 -114467,O=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.22591408,12413 -114482,O=C(Cc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,1,0.41257456,5310 -114486,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.16342087,16818 -114524,Cn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O,0,0.15158045,17743 -114563,O=C(COC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.17619814,15825 -114575,COC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1,0,0.12691845,19620 -114577,Cc1ccc(C(=O)NNC2=Nc3cc([N+](=O)[O-])ccc3OC2)cc1,0,0.2578473,10614 -114587,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1,0,0.3202339,8002 -114617,Cc1ccc(NC(=O)COc2ccc(Br)cn2)cc1,0,0.27062222,10016 -114649,COc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1,0,0.24511093,11310 -114669,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.23764403,11757 -114687,Nc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.14908785,17945 -114689,CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,0,0.30627996,8534 -114690,Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.06536252,22975 -114702,COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,0,0.4482163,4470 -114739,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnnn2C)cc1,0,0.06122331,23068 -114740,O=C(CCS(=O)(=O)c1ccccc1Cl)NCc1ccc(F)cc1,0,0.25208297,10946 -114753,NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.14915341,17940 -114773,CC(=O)Nc1ccccc1OC(C)C(=O)N1CC(C)CC(C)C1,0,0.1430759,18411 -114786,Clc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.5045739,3436 -114790,CN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15409282,17527 -114800,CC(=O)c1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.10252697,21301 -114810,Nc1ncc([N+](=O)[O-])c(Oc2ccccc2F)n1,0,0.31822458,8083 -114820,Cc1nc(/C(=N/O)C(N)=O)cs1,0,0.13629353,18964 -114824,Cc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1,0,0.14815249,18016 -114840,O=[N+]([O-])c1ccc2c(OCc3nnc(-c4ccccc4Br)o3)ncnc2c1,0,0.5531443,2727 -114847,COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,0,0.651024,1509 -114860,Nc1c(N(CCO)C(=O)C2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21534231,13099 -114875,COc1ccc(C2OCC3(O)C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,0,0.49038613,3674 -114880,CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(NC(C)=O)cc3)c2C1,0,0.6567465,1447 -114883,Cc1ccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.265835,10229 -114901,CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.18487552,15182 -114905,O=C(CNCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.3239124,7878 -114943,COCCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc(C(N)=O)c1C,0,0.50439155,3440 -114950,O=C(O)CCc1nc2ccccc2c(=O)[nH]1,0,0.11263386,20602 -114952,N#C/C(=C\c1ccc(O)cc1)C(=O)N1CCCC1,0,0.5546312,2698 -114955,COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.1914672,14723 -114956,O=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1,0,0.19917403,14175 -114958,O=C(CSc1nc2ncc(Cl)cc2[nH]1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.3501296,7024 -114973,Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn12,0,0.12367999,19854 -114992,Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1,0,0.40299112,5517 -114998,N#CC(C#N)=CNc1cccnc1,0,0.3518949,6967 -115072,O=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1,0,0.098976225,21525 -115077,Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1,0,0.1177823,20278 -115089,O=C(/C=C/c1cccc(F)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.29859808,8827 -115105,Cc1ccc(NC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1S(=O)(=O)N1CCOCC1,0,0.1675018,16502 -115157,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.1482753,18007 -115158,Cc1ccnc2nc(C(=O)OCC(=O)c3c[nH]c4ccccc34)nn12,0,0.21574044,13074 -115165,COc1ccccc1OCC(=O)N/N=C1\CCCCc2ccccc21,0,0.3096534,8408 -115166,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.8290367,274 -115171,Nc1cccc2c1C(=O)N(C(=O)c1ccco1)C2=O,0,0.38198155,6076 -115187,Oc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1,0,0.496747,3562 -115195,Oc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)[nH]n1,0,0.78554225,472 -115211,CC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C,0,0.4019708,5545 -115226,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(O)c2)cc1,0,0.7344636,793 -115257,S=C1CCC(c2ccc(Br)cc2)=NN1c1ccccc1,0,0.62034583,1841 -115258,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1,0,0.33379397,7540 -115271,COc1ccc2[nH]c(=O)c(CNc3ccccc3OC)cc2c1,0,0.5632124,2575 -115273,CCOc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)O)cc1OCC,0,0.35798433,6772 -115292,Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1,0,0.8026364,395 -115297,COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.42506033,5013 -115304,CC(C)Cc1csc(NC(=O)c2ccc(Br)cc2)c1C(=O)O,0,0.28615114,9332 -115326,COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC,0,0.5386487,2919 -115345,CCC(=NCCN1CCOCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.08800931,22122 -115367,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,0,0.25591025,10720 -115381,COc1ccc2[nH]c(=O)c(CNc3ccccc3C)cc2c1,0,0.56248194,2582 -115388,Cc1ccccc1OCC(=O)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.46219617,4190 -115395,O=C1C(Cl)=C(Nc2ccc(O)cc2)C(=O)c2ccccc21,1,0.8428426,223 -115403,CCOC(=O)C(=O)NNc1ccccc1OC,0,0.35725495,6804 -115408,COc1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])c(C(=O)O)c1OC,0,0.47546047,3961 -115425,COc1ccccc1Oc1coc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.36042476,6692 -115426,Cc1oc2ccc(OCc3ccc(Cl)cc3)cc2c1C(=O)O,0,0.51684445,3255 -115430,Cc1ccc(C(=O)NNC2=NC(C)(C)Cc3ccccc32)cc1,0,0.34277686,7244 -115448,CCCOCc1ccc(O)c2ncccc12,0,0.56054336,2614 -115463,COc1cc(Br)c(Br)cc1N,0,0.44397512,4564 -115473,O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1,0,0.20388697,13858 -115496,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3C)cc2c1,0,0.4853718,3765 -115499,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1,0,0.50554353,3419 -115512,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)c(OC)cc1Cl,0,0.1153228,20432 -115522,O=C1CCCC/C1=C\Nc1ccc(C(=O)O)c(O)c1,0,0.22628032,12395 -115537,Cc1ccccc1-n1c(O)c(/C=N/NC(=O)c2ccccc2O)c(=O)[nH]c1=S,0,0.42075974,5114 -115542,COc1cccc(C(O)c2cnc(C(C)C)n2C)c1,0,0.31482184,8220 -115558,CCOc1ccc(C(=O)NN2C(=S)NC(C)(C)C=C2C)cc1,0,0.3131066,8296 -115563,COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1,0,0.26783633,10139 -115583,Cc1oc2ccc(OCc3ccc(F)cc3Cl)cc2c1C(=O)O,0,0.5896784,2201 -115622,CC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.45078367,4410 -115627,COc1ccc(Nc2nc3nonc3nc2N2CCCCC2)cc1,0,0.52083755,3206 -115636,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.7293543,833 -115662,CCCCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3,0,0.7552797,667 -115676,O=C(O)/C=C/c1cccc(NC(=O)c2ccccc2)c1,0,0.22660278,12376 -115680,CC1(C)CC(=O)/C(=N/Nc2ccc(Cl)cc2)CO1,0,0.26642704,10197 -115687,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1,0,0.40073445,5573 -115717,O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1,0,0.50150335,3491 -115733,C=CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.53217125,3013 -115736,COc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1,0,0.10178033,21353 -115743,COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)cc1,0,0.43342307,4815 -115750,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2O)n[nH]1,0,0.33146632,7598 -115761,Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1,0,0.2745429,9830 -115765,Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)O)cc1,0,0.5267789,3110 -115768,O=[N+]([O-])c1ccc(-c2ccc(/C=N/O)o2)cc1,0,0.5943085,2149 -115774,CCc1nc(NCCO)c(C#N)c2c1CCCC2,0,0.39679146,5676 -115777,O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2,0,0.20499061,13782 -115801,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1,0,0.5224747,3179 -115830,COc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2,0,0.24165303,11508 -115835,Nc1nc(Nc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.74013674,751 -115842,CCOC(=O)/C(=C/Nc1ccc(F)c(F)c1)[N+](=O)[O-],0,0.1832097,15296 -115860,COC(=O)C(=CC(=CN(C)C)C=C(C(=O)OC)C(=O)OC)C(=O)OC,0,0.4467856,4499 -115874,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)c1,0,0.614417,1892 -115919,CCCCN(C(=S)SC)C1CCS(=O)(=O)C1,0,0.116124034,20387 -115966,CCOP(=O)(Cc1cc(C(=O)CC)c(C)o1)OCC,0,0.22251847,12609 -115968,Cc1ccc(C)c(-n2c(C)nc3ccccc3c2=O)c1,0,0.40119883,5560 -115976,COc1ccccc1-c1ccc(/C=N/O)o1,0,0.5212293,3197 -115988,CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1,1,0.32622838,7793 -115994,Cc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.28168178,9503 -115998,CN(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.49831763,3536 -116019,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.6059647,2003 -116066,CNc1n[nH]c(=S)s1,0,0.24463059,11342 -116073,CC(OC(=O)CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1,0,0.20487551,13792 -116083,CC1=NN(C(C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1,0,0.3339082,7536 -116088,CNC(=S)N(CCc1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccccc2)C1=O,0,0.1661582,16605 -116090,CC(C)=NOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.22711414,12346 -116117,CCCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCCC)C2=O)SC1=S,0,0.1011648,21390 -116121,O=C(O)CSC(=S)N1CCCC1,0,0.121015154,20053 -116137,CN(CCC#N)C(=O)CC1(Cc2ccccc2)CCOC(C)(C)C1,0,0.18445082,15208 -116153,COCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.1650288,16695 -116156,COc1ccccc1CNC(=O)C1CC(c2ccccc2F)=NO1,0,0.50194025,3480 -116175,Cc1nc(Cl)c(C#N)c2c1CCCC2,0,0.43343818,4814 -116203,N#CCC(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.111625805,20672 -116209,COc1ccc(CCNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,0,0.47076038,4040 -116210,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.14939037,17923 -116214,Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.48969778,3684 -116218,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.46346986,4168 -116224,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.11025365,20776 -116229,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.20119047,14037 -116239,CCOP(=O)(OCC)C(C)(C)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.25939173,10537 -116242,COC(=O)c1ccccc1N=Nc1c(C)[nH][nH]c1=O,0,0.23078616,12151 -116262,CCCn1nc(NC(=O)c2cccs2)c2cc3cccc(C)c3nc21,1,0.9068015,58 -116273,Cc1sc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)c(C#N)c1C,0,0.4783912,3898 -116282,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.14845163,17992 -116307,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.2042847,13834 -116310,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.14261626,18442 -116313,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.10395707,21206 -116319,COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7569106,650 -116332,CCCCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12,0,0.39557114,5711 -116358,CN(C)C(=O)C1CC(=O)OC12CCCCC2,0,0.15231866,17682 -116359,CCCC12CN3CC(CCC)(CN(C1)C3c1ccco1)C2=O,0,0.19736454,14317 -116360,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1,0,0.70491165,1032 -116361,CC(C)Oc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1,0,0.34520495,7160 -116373,CC(=O)CCc1oc2ccccc2c1-c1ccccc1,0,0.5351924,2970 -116380,CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.58217317,2305 -116382,CN(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.19965696,14147 -116385,COC(=O)c1c(C)[nH]c(/C=N/Nc2ccccc2)c1C,0,0.5168038,3256 -116418,O=c1cc(-c2ccccc2)c2cc(Cl)c(O)c(CN3CCOCC3)c2o1,0,0.70151675,1060 -116421,O=C(c1ccccc1F)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.21021412,13438 -116454,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,0,0.32995814,7657 -116474,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCCC2)cc1,0,0.38680646,5951 -116475,CN(C)c1ccc2c3c(ccc(N(C)C)c13)C(=O)OC2,0,0.6439511,1586 -116483,O=C1NC(C(F)(F)F)(C(F)(F)F)N=C2SC=CN12,0,0.18979712,14832 -116503,CC(=O)N1N=C(c2ccc(Br)cc2)OC12CCCC2,0,0.25788903,10610 -116535,CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.34302875,7233 -116546,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1,0,0.5490736,2773 -116557,Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)[C@H]5CCC(=O)N5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.16474299,16715 -116566,CCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)N=C1C,0,0.720136,903 -116580,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1ccccc1,0,0.31269848,8308 -116610,CC1C2Cn3c(nc4ccccc43)C1N(C)O2,0,0.26829642,10121 -116638,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21,0,0.14214167,18479 -116657,N#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O,0,0.5709942,2464 -116679,CCCCNCc1cc2ccccc2o1,0,0.2598035,10510 -116702,CC1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)CC(C)O1,0,0.57954043,2337 -116723,C=CCN1CC(C)/C(=N\O)CC1C,0,0.15069485,17822 -116751,Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c1,0,0.32299405,7907 -116753,COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC,0,0.5718286,2453 -116778,CCN(CC)CCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.1560342,17377 -116780,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1,0,0.14047545,18602 -116787,CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3,0,0.58817786,2222 -116798,C=CCNC(=S)NNC(=O)c1cccnc1,0,0.08156481,22423 -116799,CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cn1,0,0.1533181,17589 -116804,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(O)cc1,0,0.54801416,2791 -116816,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccco1,0,0.31588078,8179 -116829,NC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.120706566,20075 -116857,C[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.17157935,16190 -116912,CCCCCCn1c(=O)[nH]c2c(c1=O)CCC2,0,0.13393575,19126 -116914,Cc1nc(N)c(CC(Br)CBr)c(Cl)n1,0,0.4112376,5336 -116916,C=CCNC(=S)/N=c1/ccccn1CC,0,0.13559712,19009 -116923,COc1c(/C=N/Nc2ccc(C(=O)O)cc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.26152027,10418 -116932,CO/N=C(\N)c1nonc1N,0,0.15600064,17380 -116962,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.33409223,7530 -116963,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3cccnc3)=NO2)s1,0,0.28410167,9417 -116973,O=C(O)Cc1sc(Nc2ccccc2)nc1-c1cccs1,1,0.54448384,2826 -116978,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(N(C)C)cc1,0,0.38895506,5884 -117005,CCN(CC)C(=O)c1ccc(-c2nnc(OC)c3ccccc23)cc1,0,0.2300789,12184 -117006,NC(=O)Cc1nc(-c2ccc(F)cc2)cs1,0,0.2547958,10786 -117015,Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.47670844,3933 -117043,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cncc(Br)c3)o2)cc1,0,0.7515517,686 -117044,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c1,0,0.38747045,5930 -117046,COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1,0,0.32585773,7813 -117047,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cc(-c2ccccn2)nc2ccccc12,0,0.8710244,146 -117070,CCCCC(=O)N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.35289162,6935 -117076,Cc1sc2nc(SCc3ccc(C(=O)O)cc3)n(Cc3ccco3)c(=O)c2c1C,0,0.570075,2477 -117090,C/C(=N\NP(=S)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O,0,0.7684022,564 -117092,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.24164538,11510 -117100,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.45734712,4287 -117115,C=CCNC(=S)N1CCc2[nH]c3ccccc3c2C1,0,0.15143028,17753 -117118,C=CCn1c(CCC(O)COCCCCC)n[nH]c1=S,0,0.1657338,16644 -117136,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,0,0.31922528,8040 -117156,CCNc1nc(NCC)nc(N(CC)C(N)=S)n1,0,0.26025945,10492 -117162,Fc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.5697262,2481 -117171,NC(N)=N/N=C/c1ccc(Cl)cc1Cl,0,0.26648864,10192 -117172,CN1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1,0,0.40822226,5404 -117184,Cc1cc(C)nc(SCc2cn3ccccc3n2)n1,0,0.2323588,12051 -117208,C=CCc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)O,0,0.08875371,22078 -117247,CCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,0,0.1311432,19310 -117263,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1cccc(C(=O)O)c1,0,0.08689125,22173 -117265,Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)O)c1C,0,0.55359024,2719 -117284,O=C(CC(=O)N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1,0,0.36768177,6494 -117312,CCN(CC)C(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.18994807,14821 -117316,O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O,0,0.4957363,3576 -117340,NC(=O)C1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)CC1,0,0.084999435,22267 -117346,COC(=O)c1c(SCC(=O)Nc2ccc(C)c(C)c2)nc(=O)[nH]c1C,0,0.26211804,10397 -117348,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)ccc1O,0,0.52623856,3122 -117349,CSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.12526448,19738 -117372,COC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.33871946,7370 -117384,O=C(O)CC/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccccc1,0,0.15350413,17577 -117387,COc1cccc(C=N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O,0,0.60154295,2050 -117392,COc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC,0,0.21290074,13276 -117405,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1,0,0.6046263,2016 -117418,COCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC,0,0.14672299,18132 -117460,C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCC=C,0,0.28748727,9283 -117494,CCCCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,0,0.111299835,20693 -117495,CCCN(CCC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,0,0.13872898,18767 -117496,COC(=O)CNC(=O)c1ccc(F)cc1,0,0.11392394,20518 -117515,O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)O,0,0.20631874,13676 -117535,Cc1ccc(CONC(=O)c2ccccc2)cc1,0,0.27159047,9971 -117577,CC1(C)CC(=O)C=C(Nc2ccccc2)C1,0,0.15823038,17205 -117584,OCCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.277339,9692 -117588,Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c(C)c1,0,0.23935468,11649 -117591,Cc1cc(-c2ccccc2)nc(Nc2nc3c(C)cccc3c(=O)[nH]2)n1,1,0.7403524,749 -117601,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.32792994,7734 -117608,COc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,0,0.3222308,7935 -117610,Cc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1,0,0.4567693,4299 -117623,Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1779525,15681 -117628,COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.516169,3263 -117643,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN=C1c1ccccc1,0,0.1811802,15448 -117645,CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,0,0.19292386,14611 -117649,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.32991025,7660 -117651,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.46793944,4094 -117656,COC(=O)CCNCCSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.16217479,16907 -117663,COc1cc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.603628,2025 -117671,Cc1ccnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.21498032,13130 -117676,O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1cccc(O)c1,0,0.7451259,718 -117692,O=C1CCCCC1C(=O)c1ccccc1,0,0.13074712,19337 -117700,CC(=O)N1N=C(c2ccco2)CC1c1cc2ccc(C)cc2nc1Cl,0,0.7585637,640 -117704,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1C(F)(F)F,0,0.39895502,5626 -117705,Cc1ccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)cc1C,0,0.8416512,228 -117709,C/C(=N\NC(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(Cl)s1,0,0.3918178,5818 -117734,CC12CCC(C(=O)Nc3ccc(Cl)cc3)([C@H](Br)C1=O)C2(C)C,0,0.31635794,8163 -117746,N=c1ccn(Cc2cccc(F)c2)cc1,0,0.27668527,9720 -117762,O=C1C(Cl)=C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21,0,0.68100643,1208 -117796,CCOC(=O)Cn1c(=N)n(CCOc2ccc(F)cc2)c2ccccc21,0,0.48707238,3736 -117801,O=C(NCc1ccccc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.18070288,15486 -117817,CC(C)n1c(O)c(N=Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21,0,0.6067578,1987 -117829,CC(/C=C/c1ccccc1)=N\NC(=O)Cn1cncn1,0,0.44668746,4505 -117834,COc1ccc(/C(C)=N\NC(=O)C(c2ccncc2)N2CCOCC2)cc1,0,0.1621326,16909 -117835,CC(/C=N/NC(=O)Cn1nnc(N)n1)=C\c1ccc(C(C)C)cc1,0,0.4433546,4582 -117839,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1,0,0.41391242,5281 -117843,CCc1ccc(/C=N\n2cnnc2)cc1,0,0.19277284,14622 -117846,COC(=O)c1ccc(/C=N/Nc2nc(C)c(C)s2)cc1,1,0.6592219,1428 -117857,N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl,1,0.47968367,3877 -117863,COc1cccc(C2C([N+](=O)[O-])=C(N)Oc3cc(C)oc(=O)c32)c1,0,0.5150306,3277 -117871,O=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1,0,0.29786378,8858 -117872,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.25180268,10963 -117879,Cc1cc(C)nc(N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n1,0,0.5282745,3083 -117883,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.10548666,21104 -117893,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1,0,0.11882922,20206 -117894,COc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1OC,0,0.5071496,3391 -117919,CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccn1,0,0.64726484,1553 -117925,O=C(N/N=C/C(Br)=C\c1ccccc1)c1cccs1,0,0.813515,335 -117930,O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1,0,0.16591607,16630 -117931,COc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1OC,0,0.75133216,688 -117952,Cc1ccc(C(=O)NNc2ncnc3c2cnn3C)cc1,0,0.25971228,10516 -117975,Cc1nn(C)cc1/C=N/NC(=O)Cn1nnc(N)n1,0,0.1582657,17199 -118035,C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.4961897,3570 -118036,C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.4980301,3539 -118038,O=C(O)COc1ccc(Br)cc1CP(=O)(c1ccccc1)c1ccccc1,0,0.4212741,5099 -118053,Nc1nnc(Cc2cccc(Br)c2)s1,0,0.19552886,14433 -118055,Cc1ccc(CN2CCN(/N=C/c3ccc(N(C)C)cc3)CC2)cc1,0,0.39044973,5842 -118060,CC1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1,0,0.47805485,3909 -118101,CC(=O)n1cc(N(C(=O)CCl)c2ccccc2)c2ccccc21,1,0.77552634,525 -118104,O=C(Cc1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.41661313,5214 -118108,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccccc2[N+](=O)[O-])cc1,0,0.31631908,8165 -118112,COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(OC)cc1,0,0.6509151,1510 -118116,Cc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1,0,0.76731664,571 -118118,CCc1nc(N2CCCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.70124066,1065 -118154,C/C(CC(C)C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.20897664,13513 -118159,COc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.25440904,10803 -118181,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2nc[nH]c2c1,0,0.58376676,2282 -118185,Cc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)o1,0,0.57204634,2448 -118193,Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cn1,0,0.7294426,831 -118201,Cc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1,0,0.2974994,8873 -118214,O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1ccc2c(c1)OCCO2,0,0.76832306,566 -118217,COCCc1nnc(NC(=O)C(C)C)s1,0,0.12399308,19827 -118225,Cc1nn(CC(=O)NNC(=O)c2ccccc2F)c([N+](=O)[O-])c1Br,0,0.116192944,20381 -118228,COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.26052713,10475 -118244,COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1OC,0,0.09808693,21576 -118255,COc1ccc(C(=O)NC(=S)SCC(=O)O)cc1,0,0.13993816,18643 -118269,CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21,0,0.84919465,202 -118281,COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,0,0.31724775,8125 -118315,COC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F,0,0.12472633,19774 -118316,Cc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1,1,0.5637228,2568 -118365,COc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1,1,0.5401811,2897 -118368,COC(=O)/C=C1/SC(=NC(=O)c2ccc(F)cc2)NC1=O,0,0.6457623,1565 -118382,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O,0,0.4055473,5461 -118421,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1,0,0.28167757,9504 -118423,CCC(=NCc1ccco1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.25795546,10607 -118454,O=C1/C(=C\c2ccc(Cl)cc2Cl)N2CCC1CC2,0,0.7185948,918 -118471,CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.12256372,19930 -118512,COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1OC,1,0.89149964,80 -118517,C(=C/c1ccccc1)\CSc1nc2ncccc2[nH]1,0,0.34045172,7307 -118518,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccc(Cl)cc2)cc1,0,0.72575766,860 -118536,O=c1ccccn1CCOc1ccc(Cl)cc1,0,0.34663257,7128 -118544,COc1ccc(C(=O)CSc2nc3ncccc3[nH]2)cc1OC,0,0.32358807,7887 -118549,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.22489305,12468 -118551,O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1,0,0.5571016,2660 -118576,Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.31650752,8157 -118580,C=CCN=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1CC=C,0,0.7465763,708 -118590,O=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1,0,0.18969592,14842 -118602,Cc1cc(=O)n2c(n1)NC(=NCc1ccccc1)NC2c1ccccc1,0,0.56498575,2541 -118619,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1,0,0.18883418,14903 -118620,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1,0,0.5646463,2550 -118624,CCCCc1nc(Cl)c(C#N)c2c1CCC2,0,0.5030535,3467 -118640,CCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2,0,0.29970035,8785 -118645,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(Br)cc1)c(C)n2C,1,0.75175524,683 -118671,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccccc1F,0,0.38000563,6126 -118675,CCCc1nnc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)s1,0,0.069121316,22873 -118677,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1,0,0.4672391,4107 -118690,Cc1cc(C)nc(SCc2cn3c(C)cccc3n2)n1,0,0.30547526,8559 -118691,COc1ccc(CCN2C(=NC(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1OC,0,0.14675666,18129 -118697,Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccccc1,0,0.67219925,1300 -118703,CNC(=O)c1cccc2nc3ccccc3nc12,0,0.5772122,2370 -118709,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/NCCO,0,0.35639188,6831 -118710,Cc1ccc(SCc2nc3ncccn3c2Br)cc1,0,0.3065058,8520 -118713,CC(=O)NC(=S)Nc1cccc2ccc(C)nc12,0,0.3338497,7537 -118744,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)CC(C)(C)C2,0,0.5060966,3411 -118791,Cn1c(Cl)cnc1C(O)(c1ccccc1)c1ccccc1,0,0.37109157,6387 -118814,O=C(/C=C/c1ccco1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.43038857,4886 -118821,CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1,0,0.38343865,6040 -118853,CCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)CC)cc1,0,0.26124573,10434 -118866,NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.14991759,17880 -118877,CCCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,1,0.41683635,5209 -118888,COc1ccc(Cc2nnc(NC(=O)C(C)C)s2)cc1,0,0.18245898,15362 -118893,CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC,0,0.6836631,1192 -118910,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)cc1,0,0.48803392,3716 -118933,O=C(CCCO)NNc1c2ccccc2nc2ccccc12,0,0.36990455,6418 -118951,NNC(=O)CCCCCCCCCCOCCCCO,0,0.16612734,16607 -118970,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1,0,0.7899279,456 -118972,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1,0,0.32567394,7821 -119002,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1,0,0.5555212,2688 -119004,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.4934113,3618 -119038,C=CCn1c(O)c(C(CC)=NCc2ccco2)c(=O)[nH]c1=O,0,0.19336715,14575 -119042,Cc1ccc(CSc2nnc(-c3ccccn3)n2N)cc1,0,0.17393537,15993 -119050,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(O)cc2)cc1,0,0.37996736,6129 -119106,CS(=O)(=O)N1CCSC1c1ccc(Br)cc1,0,0.25247267,10921 -119120,Nn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1,0,0.08491737,22273 -119129,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.14881536,17965 -119135,CC(=O)C1C(c2ccc(Cl)cc2)c2c(noc2C)CC1(C)O,0,0.38566846,5988 -119138,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.25815246,10596 -119142,CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.62689966,1777 -119159,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Cl)cc1Cl,0,0.27265602,9927 -119162,Cn1cnc([N+](=O)[O-])c1SCCO,0,0.36659363,6523 -119163,O=[N+]([O-])c1ccc(-c2cnc[nH]2)cc1,0,0.21951818,12800 -119167,CCCCn1c(O)c(C(C)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.18401143,15236 -119178,Cc1ccc(-c2nc(=S)c3c(n2Cc2cccnc2)CC(C)(C)OC3)cc1,0,0.6169447,1869 -119186,Cc1ccc(C#CC[N+]2(C)CCCCC2)cc1,0,0.289507,9207 -119191,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC(C)C)cc1,0,0.117242314,20313 -119195,Fc1ccccc1-c1nc2nc3ccccc3nc2n1CC1CCCO1,0,0.74206233,740 -119210,CCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21,0,0.2727449,9916 -119217,N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1,1,0.8480951,205 -119240,CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc(SC)cc2)NC(=O)c2ccccc2)CC1,0,0.16628735,16591 -119274,CC(C)c1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2,0,0.7492604,701 -119282,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CC(C)C)c(=N)c32)cc1,0,0.8266269,281 -119301,COc1ccc(CC(=O)N/N=C(\C)CC(=O)NCc2ccco2)cc1OC,0,0.116626754,20353 -119302,CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,0,0.31583595,8183 -119321,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1nccs1,0,0.17282742,16084 -119328,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,1,0.67396283,1285 -119339,COc1ccc2c(C(=O)CN3CCSCC3)c[nH]c2c1,0,0.3323131,7576 -119342,COc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1,0,0.35785085,6780 -119364,Cn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21,0,0.29580793,8933 -119367,Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1,0,0.38004684,6125 -119370,CCCOc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.8099489,356 -119375,C=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccc(C)cc1,0,0.7037141,1041 -119405,COc1ccc2nc(SCC(=O)Nc3ccccc3OC)[nH]c2c1,0,0.48162,3830 -119408,COc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.25761673,10626 -119424,CCN(CC)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(OC)c(OC)c1,0,0.34862998,7069 -119425,COc1ccc(N=C2SC(C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.27816632,9652 -119429,COc1ccccc1N1CN(Cc2ccccc2)CNC1=S,0,0.29078406,9146 -119453,COc1ccc(CCN2C(=O)CC(C(N)=O)SC2=Nc2ccccc2)cc1,0,0.23406415,11963 -119470,Cc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c(C)c1,0,0.52151585,3195 -119471,O=C(COc1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.1436595,18356 -119473,COc1ccccc1NC(C#N)c1ccc(Br)cc1,0,0.44990075,4432 -119477,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.5116179,3332 -119495,COc1ccc(OC)c(NC(=O)N[C@H](Cc2ccccc2)C(=O)NN)c1,0,0.2317103,12089 -119500,COc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.8105026,352 -119546,Cc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1,0,0.29754525,8869 -119582,CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1,0,0.76980263,560 -119596,O=c1c(Cl)c(N2CCC3(CC2)OCCO3)cnn1C12CC3CC(CC(C3)C1)C2,0,0.3749903,6279 -119600,CCC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccccc1,0,0.32994902,7658 -119613,COc1ccccc1-c1c(NC(=O)C(C)C)n(C)c2ccccc2c1=O,0,0.5376629,2935 -119637,C=CCn1c(O)c(C(CC)=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.24768545,11190 -119652,CCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,0,0.11012351,20788 -119654,CCOc1ccc(C2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1,0,0.26067698,10471 -119656,Oc1ccc(Br)cc1CNc1ccccn1,0,0.3320385,7582 -119681,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C,0,0.34952,7046 -119718,Cc1nc(N)[nH]c(=O)c1CC(=O)OCCCl,0,0.28962076,9202 -119728,Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccc(F)cc2)cc1,0,0.3901749,5852 -119731,CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.25998086,10502 -119739,COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.24711779,11215 -119742,COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1,0,0.43236843,4840 -119754,CCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1,0,0.16874595,16401 -119783,Cc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.5525364,2736 -119802,CCOC(=O)/C(C#N)=C/N=c1ccc(C)cn1C,0,0.30349827,8630 -119824,CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O,0,0.6279344,1763 -119829,COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccccc3)nc(C)c2=O)cc1,0,0.35545683,6863 -119854,COC(=O)C1C(O)C(C)C(O)C(C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O,0,0.16263495,16867 -119860,Nc1ccc(N=Nc2ccccc2)c2ccccc12,0,0.70767844,1006 -119871,O=C1Nc2ccccc2C1(O)Cc1ccccn1,0,0.18936753,14868 -119897,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O,0,0.22771883,12318 -119910,CCCNC(=O)c1ccc(Cl)cc1Cl,0,0.16470249,16717 -119922,Cn1ncc2c(Nc3ccccc3Cl)nc(Nc3ccccc3Cl)nc21,1,0.8588414,175 -119923,CCOc1nc(OCC)c2cnn(C)c2n1,0,0.30008626,8767 -119941,CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,0,0.32718918,7756 -119949,O=S(=O)(O)c1ccc(N=Nc2ccccc2)cc1,0,0.32811272,7731 -119990,Cc1cccc(NC(=S)Nc2cccc(C)n2)n1,0,0.23710881,11796 -119998,CCOc1ccc(NC(=O)Nc2cc(C(C)C)c(O)cc2C)cc1,0,0.61808664,1860 -120021,CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1,0,0.4681956,4086 -120030,CN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.17207319,16145 -120055,CCOc1ccc(NC(=O)C2CCCN(C)C2)cc1,0,0.21410337,13198 -120057,CCOC(=O)c1c(C)oc(C)c(C(=O)OCC)c1=O,0,0.2590781,10555 -120069,COc1ccccc1NC(=O)N1CCN(C(=O)Nc2ccccc2OC)CC1,0,0.18240167,15368 -120095,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,0,0.28736043,9291 -120125,Cc1c(C(=O)c2ccccc2)c2ccccc2n1C,0,0.5004412,3502 -120127,Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12,0,0.7779222,505 -120134,CC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.15521197,17442 -120157,Cc1nc(/N=C(\N)N(C)C)[nH]c(=O)c1C,0,0.16877954,16397 -120182,CCCOP(=S)(Nc1nc(N)cc(=O)[nH]1)OCCC,0,0.16596754,16621 -120231,CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1,0,0.3168776,8141 -120272,COc1ccc(C(=O)O)nc1C,0,0.108442344,20918 -120308,O=[N+]([O-])c1cc(Cl)cc2c1nc(NCCO)c1ccccc12,0,0.7677102,569 -120354,CC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.21061787,13420 -120362,O=C(Nc1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.14736193,18085 -120363,Cc1cc(NC(=O)Nc2cc(Cl)ccc2C)no1,0,0.30764544,8479 -120370,CCOC(=O)Cc1cc(=O)c2cc(C)ccc2[nH]1,0,0.31816077,8085 -120377,C1=Cc2ccccc2Nc2ccccc21,0,0.43178138,4856 -120387,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(O)c1,0,0.5369481,2945 -120394,CNc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.37267342,6345 -120396,C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.12720586,19594 -120417,Nc1c(Cl)ncnc1NCCO,0,0.25428912,10811 -120426,Cc1ccc(NC(=O)N2CCCCC2)cc1NC(=O)N1CCCCC1,0,0.15264855,17654 -120431,CC(=O)C(=Cc1ccc(O)cc1)C(C)=O,0,0.6227389,1811 -120435,CN(C)c1ccc(/C=C(\C#N)c2ccccc2)cc1,1,0.6666608,1361 -120439,CCOC(=O)c1cnc(SCC)[nH]c1=O,0,0.1575175,17256 -120444,NC(N)=NC(=S)Nc1ccc(Cl)cc1,0,0.29357606,9029 -120447,CCCCN1C(=O)CC(C(=O)OCC)=C1C,0,0.14457388,18288 -120469,CCCNC(=O)c1ccccc1C(=O)NC1(C(=O)NCCC)CCCC1,0,0.15125842,17767 -120472,CN1CCN(c2nc(N)c(Br)c(Cl)n2)CC1,0,0.45887503,4251 -120497,CNC1(C(N)=O)CCNCC1,0,0.1471027,18103 -120498,O=C(/C=C/c1cccnc1)c1ccccc1O,0,0.8833767,109 -120508,COc1ccccc1/C=C1\Cc2ccccc2C1=O,0,0.775,533 -120516,CCC(N)Cc1c[nH]c2ccccc12,0,0.27985713,9574 -120538,O=C(NCCO)c1cc2ccccc2cc1O,0,0.2904889,9165 -120551,Nc1ccccc1SSc1ccccc1N,0,0.44455123,4550 -120558,CC(OC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.20641641,13669 -120571,COc1ccccc1/C=C(/C#N)C(=O)O,0,0.46743608,4106 -120578,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,1,0.76196337,619 -120585,C=CCSc1n[nH]c(-c2cccs2)n1,0,0.17671084,15792 -120603,O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F,0,0.20220245,13954 -120615,COc1ccccc1C1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O,0,0.66787964,1347 -120633,O=[N+]([O-])c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1,1,0.27077052,10008 -120638,Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-n2cccc21,0,0.83657604,248 -120680,CCCCC(=O)N1CCCC(C)C1,0,0.072760835,22761 -120690,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1Cl,0,0.18076156,15479 -120712,Cc1cccc2nc3c(nc12)-c1ccccc1C3=O,0,0.73242724,807 -120722,CC12CN(C(=O)c3ccccc3Br)CC(C)(CN(C(=O)c3ccccc3Br)C1)C2=O,0,0.27238157,9938 -120756,CCOC(=O)C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.38239464,6067 -120784,O=C(COc1ccccc1)NC(=S)Nc1ccc(Br)cn1,0,0.2969006,8891 -120790,Cc1c([N+](=O)[O-])c(N)nn1C,0,0.18105435,15457 -120814,Cc1n[nH]c(=S)n1-c1ccccc1,0,0.13347107,19156 -120823,CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C,0,0.48694068,3738 -120837,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.12764494,19561 -120844,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccccc1F,0,0.1269407,19618 -120851,Cc1cc(Cl)c2ccc(Cl)cc2n1,0,0.5296521,3062 -120861,O=C1NCCCC1C(=O)N/N=C/c1cccc(Cl)c1,0,0.19718108,14330 -120871,Cc1ccccc1C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C,1,0.14352298,18374 -120916,Cc1cc2oc(C(=O)N(Cc3ccccc3)c3ccccn3)cc(=O)c2cc1Cl,0,0.43419257,4801 -120923,Cc1cc(-n2c(C)c3c(C)nnc(C)c3c2C)ccc1N,1,0.5356393,2962 -120937,CCOc1ncnc2c1[nH]c1ccccc12,0,0.35742885,6799 -120974,COc1ccc(/C=C2\N=C(C)OC2=O)cc1[N+](=O)[O-],0,0.47392613,3980 -120990,COc1ccccc1Oc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.2807273,9539 -120998,COc1ccc2cc(C3CC(c4cccs4)=NN3C(C)=O)c(Cl)nc2c1,0,0.7634968,607 -121010,CCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC,0,0.12704448,19605 -121030,O=C(O)c1ccc(O)c(O)c1,0,0.08358979,22333 -121050,C=C(C)CSc1nnc([C@@H]2CCCN2)o1,0,0.19440034,14505 -121082,NS(=O)(=O)c1ccc2ccccc2c1,0,0.3369775,7431 -121084,Cc1cc(C)n2cnnc2n1,0,0.15976317,17083 -121091,CSc1ncc2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.45203847,4383 -121097,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1,0,0.11929399,20175 -121104,COCCn1c(-c2ccc(Cl)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.4071973,5428 -121111,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccc(C)cc1,0,0.35190988,6966 -121133,CCCc1nc2oc3c(NCC(C)O)ncnc3c2c2c1CCCC2,0,0.7760613,516 -121150,CC(C)NC(=S)Nc1c(N)[nH]c(=O)[nH]c1=O,0,0.18072848,15483 -121170,COc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1OC,0,0.15844575,17180 -121178,CCc1ccc2nc(Nc3ncc(C(C)=O)c(C)n3)nc(C)c2c1,0,0.7027363,1048 -121186,CCCC(=O)Nc1c(-c2ccccc2OC)c(=O)c2ccccc2n1C,0,0.4533616,4359 -121194,CCCCCCC(=O)c1c([O-])n(-c2ccccc2OC)c(=O)[nH]c1=O,0,0.26943147,10075 -121208,Cc1cc(C)c2c(CN3CCOCC3)cc(=O)oc2c1,0,0.36698353,6513 -121239,COCCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.84231377,225 -121249,COc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1,0,0.16308507,16840 -121257,Cn1c2ccccc2c2ncn(Cc3ccc(F)cc3)c(=O)c21,0,0.56169355,2598 -121264,Cc1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)n1,0,0.22591846,12411 -121266,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1cccc(Br)c1,0,0.3492404,7051 -121278,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccnc1,0,0.6730675,1292 -121281,CCOC(=O)Cn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21,0,0.75678325,651 -121294,Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1,0,0.63106656,1722 -121307,COc1ccc(OC)c(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1,0,0.6113923,1925 -121364,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3cccc(OC)c3)nc(C)c2c1,0,0.62025803,1842 -121366,Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1C,0,0.19678149,14353 -121369,Cc1cccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.1818042,15404 -121382,O=C(N/N=C/c1ccccn1)C(O)c1ccccc1,0,0.21474783,13145 -121388,Cc1ccc(Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.34767,7098 -121400,CC(/C=N/n1c(COc2ccccc2)n[nH]c1=S)=C\c1ccco1,0,0.66098565,1407 -121401,COc1ccc(OC)c(/C=N/NC(=O)c2cnccn2)c1,0,0.37647468,6238 -121423,CCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1,0,0.306175,8541 -121435,Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3)cc2)cc1,0,0.6026536,2037 -121492,Cc1ccc(N=C(N)N=C(N)N)cc1,0,0.23924229,11656 -121512,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.47154102,4020 -121518,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1,0,0.21796794,12914 -121531,CN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1,0,0.55932087,2632 -121533,CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(C)nc1,0,0.54192734,2873 -121564,CCOP(=O)(C#Cc1ccccc1)C(O)c1ccc(Br)cc1,0,0.476364,3941 -121569,CC(C)(C)c1ccc(OCc2ccc(C(=O)NN)o2)cc1,0,0.54812515,2789 -121574,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(Cl)cc1,0,0.342811,7241 -121586,COC(=O)CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,0,0.30329928,8641 -121590,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.2810425,9526 -121626,C/C(=N/NC(=O)C1COc2ccccc2O1)c1ccc(Br)s1,0,0.41164997,5329 -121658,Cc1cccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)c1,0,0.76682967,577 -121659,CCn1c(=O)c([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c2ccccc21,0,0.17414346,15975 -121667,COC(=O)c1ccccc1N=Nc1c(C)noc1C,0,0.34145024,7284 -121697,CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccc(C)cc2)c1=O,0,0.61145395,1923 -121715,NNC(=O)c1ccc(COc2cccc3ccccc23)o1,0,0.4647217,4154 -121721,[O-]c1c[n+](-c2ccccc2)no1,0,0.21034965,13430 -121730,CCOc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1,0,0.14136444,18540 -121733,Cn1cnc([N+](=O)[O-])c1N=C(N)N,0,0.35123062,6990 -121734,Nc1nc(O)c(CC(=O)O)s1,0,0.13894172,18749 -121751,COC(=O)c1ccc(CN2CCCCC2)cc1,0,0.25159678,10974 -121757,OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO,0,0.4908988,3663 -121760,CC(C)c1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1,0,0.5386147,2921 -121789,C=CCn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.4700949,4054 -121813,CNC(=S)/N=C(\Nc1ccc(C)cc1)c1ccccc1,0,0.39646325,5681 -121817,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.32572898,7819 -121822,CC(C)Oc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7620847,617 -121825,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2C)S1,0,0.22915867,12229 -121828,CCCN(CCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1,0,0.3536298,6918 -121831,CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1,0,0.89253205,76 -121841,FC(F)(F)c1nnc(N2CCN(c3ccc(Cl)cc3)CC2)s1,0,0.32867432,7707 -121893,CCOc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.1704309,16280 -121896,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1,0,0.5779855,2361 -121906,CC(C)n1cnc2c(=S)nc[nH]c21,0,0.23068322,12158 -121909,N#CNc1nc(O)cc(=O)[nH]1,0,0.24494955,11317 -121920,COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O,0,0.4187169,5157 -121941,C=CCNC(=S)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12,0,0.21075256,13411 -121943,NC(=S)N1CCCc2ccccc21,0,0.21219267,13323 -121952,COc1ccccc1/C=C/C=N/n1c(-c2ccccn2)n[nH]c1=S,0,0.6913707,1139 -121956,O=C(O)c1cc2ccccc2c2cc(Br)ccc12,0,0.39149365,5824 -121959,NC(=O)Oc1cccc(OC(N)=O)c1,0,0.1455328,18223 -121986,O=C(Nc1ccc(Br)cc1)Nc1ccccc1Cl,0,0.4461745,4516 -121987,CSc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.23735388,11780 -121992,OCc1nc2nc(Cl)c(Cl)nc2[nH]1,0,0.5417487,2875 -122027,CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N,0,0.38793752,5915 -122028,CC1CCC2(CC1)NC(=S)N(C(C)(C)C)N2,0,0.35818622,6764 -122065,C=CCn1c(O)c(C(C)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.08216197,22404 -122072,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.70720863,1013 -122086,COc1ccc(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)cc1,0,0.5823037,2304 -122090,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,0,0.5894287,2204 -122099,COP(=O)(Cc1ccc(C#N)o1)OC,0,0.22800449,12299 -122107,CCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1,0,0.059368826,23100 -122115,COc1cc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)ccc1O,0,0.4281058,4940 -122118,CCC12CC3CC(C1)CC(C(=O)NNC(N)=O)(C3)C2,0,0.12638032,19666 -122124,CCN1CCN(c2nc(Nc3cccc(F)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.5108958,3340 -122133,CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O,1,0.70857584,1002 -122137,COc1cccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)c1,0,0.14315192,18405 -122143,CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1,0,0.31182495,8338 -122148,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)no1,0,0.20814912,13559 -122172,C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccc(F)cc1,0,0.51280886,3305 -122184,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.20736246,13608 -122186,CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O,0,0.43556097,4768 -122187,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1C,0,0.21993613,12770 -122190,CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.21561804,13083 -122204,CCCSc1nnc(NC(=O)Nc2ccc(C)cc2)s1,0,0.26778552,10141 -122205,Cc1ccccc1OCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.13794425,18833 -122209,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.5673706,2510 -122214,NCCc1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.27629507,9740 -122229,CC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccccc2[n+]1[O-],0,0.34802178,7089 -122233,COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O,0,0.13723266,18892 -122249,CC(C)N(CCn1cnc2c([nH]c3ccccc32)c1=O)C(C)C,0,0.29771346,8862 -122252,O=C(O)CCNC(=O)CCCn1nnc2ccccc2c1=O,0,0.024910973,23347 -122269,CC1=NN(C(N)=S)C(C)(C)C1,0,0.24713628,11214 -122273,CSCC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.04331569,23299 -122290,CCOc1ccc(C2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1,0,0.3856614,5989 -122297,CNC(=O)/C(C#N)=C1\SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1C,0,0.39233503,5807 -122311,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1,0,0.7907126,450 -122313,CCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12,0,0.44567728,4527 -122315,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCC)nc12,0,0.19912432,14181 -122323,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3C)cc2c1,0,0.5064894,3408 -122326,CSc1nc(N)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)s1,0,0.3559669,6843 -122340,N=c1c2c(ncn1CCN1CCOCC1)Oc1cc(O)ccc1C2c1ccccc1,0,0.71981466,906 -122344,CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1,0,0.29637566,8914 -122351,COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1,0,0.7086776,998 -122361,Clc1ccc(-c2ccccc2)nn1,0,0.33094174,7619 -122378,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=NCc1ccccn1,0,0.29883555,8816 -122384,O=C(CCCCl)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.44148618,4628 -122393,Nc1c2ccccc2nc2ccccc12,1,0.58928585,2209 -122402,COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1,0,0.34473175,7175 -122431,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1,0,0.3887901,5891 -122435,COc1cc(NC(=O)c2ccccc2Cl)c(OC)cc1NC(=O)CN1CCOCC1,0,0.2726748,9926 -122462,CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1,0,0.3221534,7936 -122474,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.08106469,22448 -122477,O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1,0,0.105936006,21073 -122484,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,0,0.27869263,9626 -122486,COc1ccccc1N1CCN(C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1,0,0.38979453,5863 -122491,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)CC1,0,0.15027323,17856 -122500,COc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1OC,0,0.09849709,21548 -122502,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.12691276,19623 -122541,COc1ccc(OC)c(CN2CCN(C(=O)COc3cccc(C)c3)CC2)c1,0,0.22698113,12359 -122543,CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccco1,0,0.16450132,16732 -122550,COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22334243,12553 -122553,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1,0,0.2902199,9178 -122582,CCN(Cc1ccccc1)C(c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1CCOC,0,0.42447442,5036 -122601,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.18984209,14826 -122632,CCOC(=O)C1(C)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(OC)c3)C(=O)C21,0,0.22875728,12249 -122681,COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.38638794,5965 -122687,Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.117875315,20273 -122706,COCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccncc1,0,0.08541551,22245 -122728,O=C(NCc1ccco1)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,0,0.22186334,12646 -122763,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1OC,0,0.061088838,23071 -122782,CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.31958047,8028 -122786,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1,0,0.18404986,15232 -122813,CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1,0,0.16361158,16805 -122835,CC(C)(C)NC(=O)C1N(c2cccnc2)C(=O)C2C(C(=O)Nc3ccccc3F)C3(C)C=CC21O3,0,0.10912893,20871 -122850,Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)c1,0,0.1134167,20550 -122862,COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.119919926,20120 -122865,CCC(C)(C)n1nnnc1C(c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc21,0,0.64014584,1634 -122877,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.14373241,18351 -122883,COc1ccc(-n2c(SCC(=O)N3CCCCC3C)nnc2-c2cccnc2)cc1,0,0.14603733,18183 -122906,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.13451576,19088 -122915,O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2CC2CCCO2)CC1,0,0.113464884,20549 -122917,COc1cc(OC)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1,0,0.2923873,9079 -122920,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.099370465,21502 -122932,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.26288056,10359 -122944,CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16380179,16787 -122967,COc1ccccc1CN(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.092259735,21889 -122979,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1,0,0.24241239,11471 -123005,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(C)c3)n2)cc1OC,0,0.1308852,19328 -123009,CCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.32694232,7763 -123025,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.12196688,19970 -123031,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c(OC)c1,0,0.08307538,22361 -123037,CCOCCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.120079376,20113 -123059,COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.072616346,22767 -123068,CN(C)CCCNCCCNC(=O)c1ccncc1,0,0.12449523,19793 -123085,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C,0,0.13409868,19113 -123087,Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1,0,0.51220423,3317 -123107,COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCCC2)cc1OC,0,0.23005107,12185 -123140,COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O,0,0.562556,2581 -123197,CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1,0,0.40410513,5483 -123237,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1cccs1)C1CC1,0,0.16757315,16496 -123248,COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(Br)c1O,0,0.2352937,11898 -123255,COc1ccc(Oc2c(C)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1,0,0.21004567,13449 -123314,CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.48277435,3816 -123342,O=C(C1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)N1CCOCC1,0,0.06791426,22902 -123349,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.16862126,16412 -123379,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.5796388,2335 -123382,CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,0,0.30970198,8407 -123427,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.060943943,23075 -123428,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.077460624,22600 -123451,Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2C)n1C,0,0.09414941,21797 -123468,COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.20530267,13759 -123487,CCOc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1,0,0.35149184,6982 -123504,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.19198038,14681 -123505,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2,0,0.46060568,4219 -123544,CCOC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1,0,0.19666973,14361 -123564,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1cccs1,0,0.20861322,13534 -123569,COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1,0,0.1526112,17658 -123578,CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccc(Br)c1,0,0.3988253,5632 -123580,COc1cccc(NC(=O)COc2ccc(N3CC(C(=O)NCC(C)C)CC3=O)cc2)c1,0,0.07168397,22793 -123587,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1,0,0.45001206,4426 -123598,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1,0,0.15160969,17739 -123603,Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(=O)[nH]c12,0,0.41700435,5206 -123615,Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c(C)c1,0,0.17948739,15568 -123671,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.16964957,16329 -123697,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.13265815,19220 -123735,O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.2133671,13249 -123770,Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F,0,0.20597579,13705 -123777,COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.27416644,9841 -123798,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1ccco1)c1cccs1,0,0.14399406,18333 -123819,COc1ccccc1N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.6525338,1488 -123826,CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.4858133,3756 -123831,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1,0,0.19062133,14775 -123843,Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.03850737,23320 -123851,COc1ccc(OC)c(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)c1,0,0.63763726,1652 -123855,Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(-c2ccccc2)c1C(=O)O,1,0.7957885,428 -123867,O=C1NC(=Nc2ccc(F)cc2)SC1Cc1ccc(F)cc1,0,0.6053954,2010 -123871,CC(C)(C)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.14373356,18350 -123886,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1,0,0.2678762,10138 -123896,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccc(F)cc2)cc1,0,0.26938573,10076 -123913,COCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.56883764,2494 -123929,Cc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1,1,0.8831507,110 -123930,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F,0,0.12090844,20063 -123962,Cc1cc(N)n(-c2ccccn2)n1,0,0.101767085,21356 -123967,CC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,0,0.16111045,16983 -124015,CC1CCSP(=O)(Oc2ccccc2)O1,0,0.27884993,9616 -124019,NC(N)=NN=C1CCCCCCCCCCC1,0,0.25054792,11041 -124030,Cc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.34790808,7092 -124038,CN(C)Cc1nnnn1-c1ccccc1,0,0.15267758,17650 -124050,CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2,0,0.64945793,1524 -124054,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1,0,0.62863994,1748 -124057,O=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccs1,0,0.28780767,9265 -124078,O=C(/C=C/c1ccco1)NCc1ccco1,0,0.14975324,17887 -124082,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.06489087,22988 -124109,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.19224942,14660 -124128,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3C)CC2)cc1,0,0.20447473,13822 -124138,COc1cccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.099464856,21492 -124154,Cc1sc2nc(COC(=O)c3ccc(O)cc3)[nH]c(=O)c2c1C,0,0.47822905,3903 -124191,O=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12,0,0.25500733,10767 -124202,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.6826736,1198 -124214,CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1,0,0.13989922,18646 -124223,COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.30223566,8683 -124234,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.14434145,18304 -124237,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1,0,0.08317869,22356 -124244,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.37351942,6317 -124249,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.37384528,6308 -124252,CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.14267443,18438 -124298,Cc1cc(SCC(=O)OCC(=O)NCc2ccco2)c(C)cc1Br,0,0.15207319,17701 -124326,Cc1cc(-n2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)no1,0,0.41724578,5200 -124334,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1,0,0.11563887,20409 -124343,CCOc1ccc(NC(=O)c2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2)cc1,0,0.38395607,6027 -124355,CC(Sc1nncn1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13251944,19229 -124363,CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O,0,0.8479961,206 -124367,COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.22244592,12615 -124379,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc2ccccc12,0,0.65229076,1493 -124391,CNC(=O)NC(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.25903782,10559 -124412,N=c1sccn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.14218457,18477 -124416,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccccc2F)CC1,0,0.38703465,5946 -124426,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)SCC3)cc1,0,0.27041718,10031 -124437,COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1,0,0.18496127,15176 -124446,O=C(c1cnn(C(=O)COc2ccccc2F)c1)c1cc(F)ccc1O,0,0.359586,6718 -124466,Cc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1,0,0.2728278,9909 -124500,CCCOC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.35676262,6819 -124506,N=c1sccn1CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.13754371,18868 -124511,CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.13627411,18967 -124515,CC(NC(=O)c1cnccn1)c1ccc(S(N)(=O)=O)cc1,0,0.14807115,18030 -124518,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.20353313,13880 -124538,NCCNc1ccc([N+](=O)[O-])cc1,0,0.19629866,14386 -124593,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1,0,0.19402684,14528 -124595,O=C(O)/C=C/c1ccc(-n2ccnc2)cc1,0,0.22424603,12503 -124599,CC(C)Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1,0,0.553106,2728 -124603,Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C(=O)O)cc1,0,0.32560262,7825 -124645,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.44172898,4621 -124646,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.46083048,4214 -124649,CCN(CC)S(=O)(=O)c1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.53362876,2995 -124668,O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.43974084,4668 -124677,Cc1ccc2c(c1)COc1c3ccc(C(=O)NCC4CC4)cc3nn1-2,0,0.51622427,3262 -124729,CCOc1ccc2oc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c2c1,0,0.3072492,8495 -124731,Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCOCC4)cc3nn1-2,0,0.31806016,8088 -124761,CCCc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1,0,0.37359354,6313 -124778,CC1CCCCN1C(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.12383613,19838 -124781,N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21,0,0.5818165,2315 -124791,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)N1CCC2(CC1)OCCO2,0,0.1112293,20697 -124799,CCOCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O,0,0.23606491,11853 -124800,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1,0,0.41692716,5208 -124806,Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C(F)(F)F,0,0.14121883,18551 -124839,Cc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.18953118,14860 -124851,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.16469465,16718 -124870,O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O,0,0.6313522,1717 -124886,Cn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccc(F)cc1,0,0.06907599,22877 -124893,O=c1c2ccccc2c(C=Nc2ccccc2O)c(O)n1-c1nccs1,0,0.57875836,2349 -124897,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.23158042,12099 -124910,COc1ccccc1CNC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.10474325,21159 -124920,COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O,0,0.46985042,4059 -124938,CCOc1cc(C(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc(OCC)c1OCC,0,0.42735285,4956 -124946,O=C(NCc1ccc2c(c1)OCO2)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.15265065,17652 -124955,CC(C)Oc1ncnc2c1[nH]c1ccccc12,0,0.40099433,5568 -124956,COc1ccccc1/C=C/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.78887635,462 -124970,COc1ccc(/C=N/NC(=O)c2cccnc2)c(C(=O)O)c1OC,0,0.2798626,9573 -124981,CC(=O)Nc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.3081932,8459 -124995,Cc1cc(-c2nnc3n2N=C(c2ccccc2)CS3)n[nH]1,0,0.3435784,7212 -125018,CCCOc1ncnc2c1[nH]c1ccc(C)cc12,0,0.43768775,4723 -125020,N#C/C(=C(/O)CO/N=C/c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.5818789,2314 -125045,COc1cccc(N2C(=O)C3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)C3C2=O)c1,0,0.19815676,14262 -125057,O=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1,0,0.69360584,1123 -125066,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc(OC)c1O,0,0.55323446,2723 -125086,COc1cc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)ccc1OCC(N)=O,0,0.32406792,7870 -125094,O=c1[nH]cnc(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)nc[nH]c1=O,0,0.38869926,5893 -125100,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.18220282,15382 -125103,O=C(NCC1CCCO1)C(=O)N/N=C/c1ccc(O)c(Cl)c1,0,0.17233177,16125 -125110,Cc1ccc(NC(=O)Cc2nnc(N)s2)cc1,0,0.14617732,18175 -125133,O=C(Cn1cncn1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.2613072,10429 -125161,C/C(=N/NC(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1,0,0.299765,8780 -125180,NC(=[NH2+])SCc1[nH+]cccc1O,0,0.20096825,14049 -125185,CCOC(=O)c1c(C)n(C)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c12,0,0.37594783,6257 -125203,COc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.4012027,5559 -125225,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.13752325,18870 -125238,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.57427394,2421 -125239,N#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12,1,0.90878224,56 -125251,CC(C)=NNC(=O)c1c(O)c2ccccc2[nH]c1=O,1,0.2196676,12788 -125252,Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.31474772,8221 -125288,COc1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.7176767,928 -125295,Cc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1,0,0.7010465,1068 -125343,N#C/C(=C\c1ccc2c(c1)OCO2)C(N)=S,0,0.4029878,5518 -125347,Nc1nnn(CC(=O)N/N=C/c2ccco2)n1,0,0.1071708,20993 -125350,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCCCCNC(=O)OC(C)(C)C,0,0.09800832,21581 -125368,Cc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1,1,0.35550907,6859 -125371,COC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1,0,0.46826082,4084 -125378,O=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-],0,0.36783525,6490 -125380,O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1,0,0.5703603,2473 -125389,O=C(O)CC/C(=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.1808724,15469 -125410,O=C(CSc1nnc(SCc2ccccc2Cl)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.44849887,4463 -125418,O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1,0,0.7667276,579 -125419,CCOC(=O)NC(N(O)c1cccc(Cl)c1)C(Cl)(Cl)Cl,0,0.28548485,9354 -125426,Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])[nH]1,0,0.38724005,5937 -125436,C/C(=N/NC(=O)CNC(=O)Cc1ccc(Cl)cc1)c1ccco1,0,0.20990624,13460 -125454,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.08687892,22175 -125460,CNC(=O)COc1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.26937944,10077 -125472,COc1cccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)c1,0,0.41273555,5304 -125492,O=C(N/N=C/C=C\c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.4600988,4226 -125499,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1,0,0.592202,2171 -125516,O=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1,0,0.113250226,20561 -125551,O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.33373463,7542 -125572,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1,0,0.29083002,9139 -125593,C(=C/c1ccccc1)\C=N\Nc1ccc2nncn2n1,0,0.500368,3504 -125595,COc1ccc(N2C(=O)CC(NNC(=O)c3cccnc3)C2=O)cc1,0,0.14064032,18594 -125602,COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1,0,0.580696,2324 -125631,Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-],0,0.6220927,1818 -125634,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1,0,0.48882544,3699 -125653,Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.50668836,3403 -125654,Cc1ccc[n+](C2C(c3cccs3)C(C#N)=C(C(=C=[N-])C#N)NC2(O)c2ccccc2)c1,0,0.64262766,1607 -125661,COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-],0,0.52575547,3129 -125665,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cccc(Cl)c1,0,0.31882134,8061 -125688,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1,0,0.3801051,6124 -125698,N#C/C(=C(/O)COC(=O)c1ccc(O)cc1)c1nc2ccccc2[nH]1,0,0.55996203,2621 -125727,Cc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)[nH]c2c1,0,0.6564761,1453 -125734,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.06928171,22869 -125735,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccnc3Cl)c2)cc1,0,0.5460255,2816 -125763,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(F)cc1,0,0.060967676,23074 -125772,CCCCNS(=O)(=O)c1ccc2nc(SCC(N)=O)[nH]c2c1,0,0.1473308,18088 -125783,O=S(=O)(Nc1n[nH]c(C(F)(F)F)n1)c1ccccc1,0,0.19197614,14683 -125801,O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.14615822,18177 -125807,CCNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.17821978,15665 -125831,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.050285526,23230 -125856,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.10332198,21245 -125866,Cc1ccccc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.41667575,5213 -125908,CC(=O)Nc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.37790704,6187 -125936,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1,0,0.1002495,21444 -125977,COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1,0,0.58068776,2325 -125982,COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.332687,7569 -126006,CCn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.18523657,15148 -126063,CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.26763037,10147 -126088,COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.5526238,2735 -126105,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(C)c2)n2nc(CCCO)nc2N1,0,0.22005658,12759 -126107,CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1,0,0.3053646,8568 -126108,COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1OC,0,0.51560754,3266 -126129,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(Br)c1,0,0.1756915,15851 -126149,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32674685,7771 -126167,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2c1,0,0.13815346,18809 -126176,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.25064665,11038 -126203,O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1,0,0.47928208,3881 -126252,COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C(C(=O)OC1CCCCC1)=C(C)N2,0,0.278729,9620 -126258,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)o2)cc1,0,0.34163025,7278 -126268,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1,0,0.49604747,3573 -126284,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1ccncc1,0,0.8103937,354 -126328,CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1,0,0.3874692,5931 -126338,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1,0,0.6033337,2029 -126347,COc1ccc(N2CCN(CCCNC(=O)CN3CCN(Cc4ccccc4C)C3=O)CC2)cc1,0,0.13504107,19049 -126355,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)OCC)C3)ccc21,0,0.10838261,20921 -126359,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.18231753,15376 -126373,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)c(OC)c1,0,0.11427093,20497 -126383,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1C/C=C/c1ccccc1,0,0.24886511,11117 -126398,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1,0,0.64015615,1633 -126402,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.71533066,941 -126434,FC(F)(F)c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1,0,0.5566455,2666 -126436,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.45457146,4331 -126441,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.14127062,18545 -126469,O=C(/C=C/c1ccccc1)NCCc1ccccc1,0,0.17897984,15609 -126485,C/C=C(/C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.55454254,2705 -126495,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.594487,2147 -126515,O=C(Nc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,1,0.78267986,483 -126524,C[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.57138,2459 -126539,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C/C)c3)=NO2)C[C@H]1C(N)=O,0,0.22941963,12218 -126542,COCCNc1nc(C)cc(-c2cc(C(=O)NC3CCCC3)on2)n1,0,0.31206363,8330 -126566,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.18581331,15107 -126567,c1ccc2c(c1)nc1n2CC2CON(C3CCCCC3)C12,0,0.3309347,7620 -126568,CCC1ON(C(C)C)C2c3nc4ccccc4n3CC12,0,0.35464954,6891 -126587,Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O,0,0.23423648,11954 -126593,C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3,0,0.5782594,2357 -126597,C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O,0,0.652408,1491 -126630,CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.31105572,8370 -126655,C=CCN1C=C2C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C(c3ccco3)=C2C=C1CCCC,0,0.5906126,2194 -126662,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCCO,0,0.5976771,2107 -126701,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O,0,0.15197042,17710 -126753,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)C4CCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.18129982,15439 -126757,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.28484854,9380 -126759,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.29001656,9188 -126766,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.17191355,16162 -126787,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1,0,0.28424743,9409 -126817,O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.53109634,3037 -126818,COc1cc(NC(=O)c2ccno2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.48158938,3832 -126826,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1ccccc1,0,0.8655176,159 -126847,COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1,0,0.80174434,399 -126867,CCOc1ccc(-n2c([O-])cc(=O)[nH]c2=O)cc1,0,0.2532769,10870 -126871,Nc1nc(COc2ccccc2C=O)nc(Nc2ccccc2)n1,0,0.6388824,1643 -126877,CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1,0,0.5616297,2599 -126900,Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1,0,0.710604,983 -126931,O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)[nH]n1,0,0.4408146,4644 -126935,NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.13736138,18882 -126962,CC1(C)OC(=O)C(=NNc2ccc(C(=O)O)cc2)C(=O)O1,0,0.13667864,18930 -126983,Nc1ccc2nc(SCc3ccccc3F)sc2c1,1,0.67078054,1312 -126984,Brc1ccc(C2=CC(c3ccco3)n3nnnc3N2)cc1,0,0.49814522,3537 -126987,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1,0,0.25615868,10705 -127014,O=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1,1,0.8597498,173 -127020,Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccc(C(=O)O)cc1,0,0.6700814,1328 -127025,O=C(Cn1cncn1)N/N=C/c1ccccc1O,0,0.23888089,11685 -127037,CC(=O)N/N=C(\N)c1nonc1N,0,0.12695634,19616 -127046,O=C(O)C1Sc2[nH]c(=O)sc2C2c3cc(Br)ccc3OC(=O)C12,0,0.23106393,12132 -127072,Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C,0,0.37741667,6200 -127079,CC(C)OCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.35353386,6919 -127086,C[C@H](N)c1nnc(SCC(N)=O)o1,0,0.09640952,21663 -127121,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4F)CC3)cc21,0,0.11130794,20692 -127123,NC(=S)N/N=C/c1coc2ccc(Br)cc2c1=O,0,0.54148453,2880 -127142,O=C1CC(C(=O)Nc2ccc(Br)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.3137741,8257 -127149,COc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1OC,0,0.72263205,886 -127155,COc1ccc(OC)c(-n2c(O)c(/C=C3\C(C)=Nc4ccccc43)c(=O)[nH]c2=O)c1,0,0.61148083,1921 -127157,Cc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1,0,0.65840304,1432 -127189,CCOCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.10975533,20814 -127220,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3cccc(Br)c3)[nH]c2c1,0,0.5087971,3370 -127224,Nc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.66068566,1411 -127261,Cc1cc(C(=O)Nc2nccs2)c2cc(F)ccc2n1,0,0.54576784,2817 -127274,COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1,0,0.5056695,3416 -127304,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccncc3)C2=O)cc1,0,0.45977893,4233 -127322,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.25521505,10750 -127389,O=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1,0,0.25784695,10615 -127398,COc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.32054293,7994 -127400,COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc(OC)c1OC,0,0.56127965,2607 -127417,COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1,0,0.515248,3271 -127422,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1,1,0.8904119,84 -127424,O=C1Nc2ccccc2C1Cc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.5811816,2318 -127427,N#CC(C#N)=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21,0,0.47063163,4042 -127428,Cc1nc2c(oc3ccc(Cl)cc32)c(=O)[nH]1,0,0.6010495,2061 -127430,Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21,0,0.57172936,2455 -127461,CC(C)CC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.2162822,13040 -127468,CCCCCCCCN=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.20054515,14082 -127469,O=c1[nH]c(=O)c2ccccc2[nH]1,0,0.16002174,17058 -127483,Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1F)C(=O)N2,0,0.15601051,17379 -127501,Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1,1,0.7668268,578 -127504,COCc1cc(=O)n2[nH]c(-c3ccco3)cc2n1,0,0.2780078,9658 -127507,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1cccs1,0,0.24206352,11486 -127508,CSc1n[nH]c(=O)n1-c1cccc(Cl)c1,0,0.16952533,16337 -127522,N#Cc1cccnc1N1CCC(C(N)=O)CC1,0,0.17197132,16155 -127541,COC(=O)c1cccc(NC(=O)CC2NCCNC2=O)c1,0,0.11736174,20304 -127552,COc1ccc(OCC(O)CNC(=O)c2ccc(C)cc2)cc1,0,0.22566284,12427 -127584,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1,0,0.30297318,8658 -127609,NC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1,0,0.24723026,11208 -127613,CSc1nc2cc(C)nn2c(-c2ccccc2Cl)c1C#N,0,0.71068734,982 -127616,Cn1c(SCC(O)c2ccccc2)nnc1-c1ccc2ccccc2c1,0,0.43815526,4713 -127620,C=CC1CN2CCC1CC2C(OC(C)=O)c1ccnc2ccc(OC)cc12,0,0.21248369,13302 -127635,O=C(NNc1c(Cl)cncc1Cl)c1sccc1Cl,0,0.48732546,3730 -127637,COc1ccc(C(=O)Nc2c(C(C)(C)C)nn(C)c2C(C)(C)C)cc1,0,0.33578962,7474 -127642,Cc1nnsc1-c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C1CC1,0,0.14341238,18381 -127655,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)c(C)c1,0,0.11992092,20119 -127663,Cc1cc(C(F)(F)F)n2nc(-c3cccs3)cc2n1,0,0.4419006,4616 -127671,CCOC(=O)Cc1csc(NC(=O)Nc2cccc(OC)c2)n1,0,0.14252433,18450 -127683,CC(C)(C)S(=O)(=O)c1cnc(N2CCCCC2)nc1N,0,0.26361987,10325 -127697,Cc1[nH]c(C)c2c(=O)n(Cc3ccccc3Cl)ncc12,0,0.37009034,6411 -127724,Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1,1,0.57091784,2466 -127729,COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(C)cc2)C1=S,0,0.32999158,7653 -127738,CS(=O)(=O)c1[nH]nc(-c2ccccc2)c1C#N,0,0.26717857,10165 -127756,CCCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cnn1-c1ccccc1,0,0.46259287,4183 -127757,CCCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1-c1ccccc1,0,0.55416346,2710 -127759,Cn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C,0,0.35947758,6723 -127773,Cn1cc(Br)c(-c2cccc(N3C(=O)CC(C)(C)CC3=O)c2)n1,0,0.2470671,11218 -127774,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(F)cc1F,0,0.36249998,6631 -127775,Cc1cc(C(=O)NNc2cc(Cl)ccc2Cl)no1,0,0.5165979,3257 -127782,N#CCCN(Cc1cccs1)C(=O)c1ccc(Cl)cc1,0,0.22529532,12451 -127784,O=C(Nc1ccccc1)Oc1ccccc1N1CCOCC1,0,0.24026182,11593 -127792,O=C(CN1CCCCC1)Nc1ccc(C(F)(F)F)cc1Cl,0,0.25259358,10911 -127794,CCOC(=O)c1cc(C)nc(N2CCCCC2)c1C#N,0,0.37701115,6224 -127801,COc1ccc(-n2nnnc2/C=C/Nc2cc(C(F)(F)F)ccc2OC)cc1,0,0.62456626,1794 -127806,Cc1ccc(NNC(=O)C2CCC2)cc1C,0,0.1274438,19579 -127812,Cc1ccc(S(C)(=O)=NC(=O)NC(=O)c2c(F)cccc2Cl)cc1,0,0.27596837,9763 -127833,Cc1ccccc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1,0,0.053029425,23195 -127842,Cc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1,0,0.2734778,9877 -127843,O=S(=O)(c1cccc(F)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.20231676,13948 -127856,Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)cc1,0,0.49856603,3530 -127872,Nc1ncccc1OCc1ccc(Cl)c(Cl)c1,0,0.5203855,3211 -127874,Cc1ccc(C(=O)COc2cc(C)nc3nncn23)cc1,0,0.19648397,14375 -127876,Cc1cc(OCC(=O)c2ccc(C(F)(F)F)cc2)n2cnnc2n1,0,0.28753826,9278 -127888,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1,0,0.3169039,8140 -127915,O=C(O)CC1(CC(=O)NCc2ccccn2)CCCCC1,0,0.09809227,21575 -127918,COCc1cc(OC(=O)N(C)C)nc2c1c(C)nn2C,0,0.1848439,15183 -127945,CCCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1,0,0.58606863,2253 -127958,O=C(NOC(=O)c1ccccc1)c1ccccc1,0,0.2075968,13591 -127974,Cc1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1,0,0.42576748,4996 -127993,N#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1,0,0.23689087,11810 -127997,Cc1cccc(NNC(=O)c2c(F)cccc2Cl)c1,0,0.37355348,6315 -128020,COCc1cc(=O)n2[nH]c(-c3cccs3)cc2n1,0,0.2660576,10217 -128022,Cc1cc(=O)[nH]c2c1c(-c1ccccc1)nn2C,0,0.422975,5074 -128033,Cc1ccc(Oc2ncccc2N)c2c1CCC2,0,0.50611395,3410 -128034,COc1ccc(Oc2ncccc2[N+](=O)[O-])cc1,0,0.29074785,9147 -128038,CC(=O)CCn1cc([N+](=O)[O-])nc1C,0,0.19109185,14744 -128088,O=C(CCc1ccc(O)cc1)N/N=C/c1coc2ccccc2c1=O,0,0.5423903,2868 -128108,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl,0,0.4488477,4455 -128128,O=C(Oc1ccc2c(c1)OCC2=O)c1ccc(Cl)cc1,0,0.4081617,5407 -128143,COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.50214744,3476 -128145,O=C1CC(c2ccsc2)Sc2ccccc2N1,0,0.35775995,6783 -128161,CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.56451803,2554 -128166,O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.10494723,21146 -128169,COc1ccc(CCN2C(=O)CSC2=Nc2ccc(C(C)C)cc2)cc1OC,1,0.426748,4975 -128174,Cc1ccccc1S(=O)c1ccccc1C(=O)O,0,0.14729533,18093 -128176,O=C(NNS(=O)(=O)c1ccccc1)c1csc(-c2cccnc2)n1,0,0.21862572,12865 -128184,CCOC(=O)NNc1ccc(C(F)(F)F)cn1,0,0.20352234,13881 -128196,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1,0,0.3463881,7133 -128205,CCCCCCCCSc1nnc(/N=C/N(C)C)s1,0,0.25454244,10797 -128230,S=c1[nH]nc(Nc2ccc(Cl)cc2)s1,0,0.3624555,6636 -128234,NC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.12896337,19460 -128258,CC(C)(C)C(=O)NC(=O)Nc1ccccc1C(F)(F)F,0,0.10722581,20989 -128259,Nc1nc(-c2c(Cl)cccc2Cl)no1,0,0.27004862,10048 -128260,CN(C)NC(=O)c1ccc([N+](=O)[O-])s1,0,0.30354488,8627 -128306,CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1,0,0.36119962,6671 -128343,Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.6361112,1662 -128358,COc1cc(NC(=S)N(C)C)c(OC)cc1Cl,0,0.32096657,7979 -128362,Cc1cc(C)c(/C=C(\C#N)S(=O)(=O)c2ccccc2)[nH]1,1,0.3708656,6391 -128417,COc1ccccc1-c1nc(COc2ccc(Cl)cc2Cl)no1,0,0.39151207,5823 -128443,CC(C)c1nn(-c2cc(C(F)(F)F)ccn2)c(=O)o1,0,0.23464383,11932 -128478,COC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.47582898,3954 -128492,CC(C)N(Cc1ccccc1)C(=S)Nc1ccccc1F,0,0.340924,7293 -128545,OCCNc1nc2ccccc2nc1NCCO,0,0.35494253,6883 -128550,Cc1ccc(C)c2c1c1ccccc1n2C,0,0.603159,2032 -128575,Cc1cccc(NC(=S)Nc2ccccn2)c1,0,0.18552126,15129 -128576,CN(C)C(=S)Nc1cccc(C(F)(F)F)c1,0,0.26667014,10188 -128581,COc1cc(/C=N/NC(=S)NC2CC3C=CC2C3)cc(OC)c1OC,0,0.7543182,671 -128591,Cc1cc(C)c(Nc2ncnc(N)n2)c(C)c1,0,0.3956565,5708 -128606,NNC(=O)Cn1c2ccccc2c2ccccc21,0,0.50177675,3484 -128660,CCOC(=O)C(c1ccccc1)C(Nc1ccc(F)cc1)c1ccccn1,0,0.34918392,7053 -128689,CC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21,0,0.400698,5574 -128742,CC(C)(C)CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1,0,0.20014162,14108 -128766,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,0,0.09446428,21778 -128767,CCOC(=O)C1=C(Nc2ccc(OC)cc2)OCC1=O,0,0.27375847,9856 -128809,COC(=O)c1cnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.271066,9996 -128815,COC(=O)c1cc(S(=O)(=O)C(C)C)c(S(C)=O)s1,0,0.13648179,18949 -128834,COC(=O)c1ccc(S(=O)(=O)NCCc2ccccc2OC)n1C,0,0.14812604,18021 -128835,Cc1cc(-n2cnc(-c3cn[nH]c3C)n2)no1,0,0.29284778,9058 -128863,O=S(=O)(NCCC1CC1(Cl)Cl)c1ccccc1,0,0.1789541,15611 -128866,C=CCn1nc2n(c1=O)-c1ccccc1SC2,0,0.15102144,17782 -128868,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(C)cc2)n1,0,0.20557055,13728 -128879,O=C(Nc1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.22265694,12600 -128880,CC(C)NC(=O)CSc1nccc(-c2cccs2)n1,0,0.20138712,14015 -128909,O=C1Nc2ccccc2C1Cc1ccccc1,0,0.35529703,6870 -128919,CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)OCC,0,0.4872341,3732 -128927,Cc1ccc(C(=O)/C=C/N(C)C)cn1,0,0.69693166,1104 -128945,N#Cc1c(Cl)cccc1N1CCC(C(N)=O)CC1,0,0.25034428,11049 -128948,CCCCN1C(=O)C(=O)NC[C@@H]1C(C)CC,0,0.12894161,19462 -128960,CCCSc1ncccc1C(=O)O,0,0.11482161,20477 -128961,C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)O,0,0.19286571,14615 -129000,Cc1cc(-c2ccccc2)nc2oc3c(c12)NC(=O)CN(c1ccccc1)C3=O,0,0.62166,1826 -129026,Cc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(OC(F)F)cc1,0,0.65135074,1503 -129055,Cn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O,0,0.29801553,8850 -129107,O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.32090855,7981 -129109,Nc1ccccc1SCc1c(Cl)cccc1Cl,0,0.48536614,3766 -129122,Cc1noc(C)c1C(=O)NNc1ccc(C(C)C)cc1,0,0.39236632,5805 -129126,CCCn1c(=O)c(/C(N)=N/O)nn(-c2cccc(C(F)(F)F)c2)c1=O,0,0.24184252,11498 -129137,CCCc1c(C(=O)N2CCN(c3ccccc3OC)CC2)cnn1-c1ccccc1,0,0.54290336,2857 -129138,Cc1cc(C)cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.40543565,5464 -129163,N#Cc1cccnc1Oc1ccccc1,0,0.27573395,9774 -129174,N#Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.2703756,10036 -129175,N#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1,0,0.14256467,18445 -129184,CCOC(=O)c1cc2c(=O)[nH]ccc2nc1C(F)(F)F,0,0.35012633,7025 -129189,CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccccc1,0,0.6477777,1546 -129191,Clc1ccc(/C=N/N2CCCCC2)cc1,0,0.30885231,8436 -129194,CC1=C(O)C(=O)OC1c1c(Cl)cccc1Cl,0,0.5821404,2306 -129207,CNn1cnc2ccsc2c1=O,0,0.1921536,14666 -129224,Cn1c(C(=O)O)ccc1S(=O)(=O)N1CCCCCC1,0,0.08713096,22161 -129231,CC1CC(NC(=O)CC#N)CC(C)(C)C1,0,0.17309415,16062 -129285,CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1,0,0.3133738,8282 -129297,Cc1nn(C)c2ncc(C(N)=O)c(Oc3ccc(Cl)cc3)c12,0,0.503184,3464 -129305,CSc1nc(C)[nH]c(=O)c1C#N,0,0.23166361,12092 -129308,Cc1ccc(Oc2ncccc2C(=O)NCC(=O)O)cc1,0,0.12784982,19543 -129312,COC(=O)c1ccc(Cl)cc1N(Cc1c(F)cccc1Cl)S(C)(=O)=O,0,0.3642783,6579 -129324,C/C(Cc1nnn(-c2cc(C)on2)n1)=N\O,0,0.17741926,15743 -129328,CNC(=O)Nc1cc(NC(=O)NC)cc(C(F)(F)F)c1,0,0.26817748,10127 -129331,CN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl,0,0.6565828,1451 -129336,CCOC(=O)C(=CNc1ccc(N2CCOCC2)cc1)C(=O)OCC,0,0.39553428,5715 -129371,CN(C(=O)c1ccc2c(c1)CCO2)C(C)(C)C,0,0.22209057,12633 -129381,COc1ccccc1NC(=O)Nc1ccccc1C(=O)NCCCN1CCOCC1,0,0.14924316,17933 -129390,Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)no1,0,0.32089832,7982 -129409,CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.3484232,7077 -129417,Cc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)c(C)c1,0,0.43542153,4771 -129438,COC(=O)c1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1N1CCOCC1,0,0.3716319,6367 -129458,Cc1ccc(-c2cc(Cc3ccc(F)cc3)c(=O)[nH]n2)cc1,0,0.5279036,3088 -129468,CN=C(C)/C(C(=O)OC)=C(/O)c1c(F)cccc1F,0,0.10190741,21346 -129476,O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1ccc(Cl)cc1,0,0.3483282,7082 -129480,CCCCC1(CO)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.36332464,6606 -129485,CSc1nc2cc(C)nn2c(-c2ccc(C(C)(C)C)cc2)c1C#N,0,0.85468376,185 -129496,COCCCNC(=S)N/N=C/c1ccc(OC)c(Br)c1,0,0.2547366,10790 -129534,Cc1cc(C)c(-n2nnnc2SCC(=O)c2cc3ccccc3o2)c(C)c1,0,0.7198427,905 -129552,OCCN1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1,0,0.41442105,5268 -129586,CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N,0,0.5977697,2106 -129629,O=C(Nc1cc(F)ccc1F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.59729373,2111 -129635,CSc1nnnn1-c1c(C)cccc1C,0,0.1723831,16119 -129638,Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-],0,0.24267368,11454 -129639,OCCNNC(=S)NC1CC2C=CC1C2,0,0.2439242,11376 -129653,NC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.3696491,6425 -129655,CCCCNC(=O)NNC(=O)c1cc(C)on1,0,0.12703484,19607 -129658,Cc1cccc(C)c1NC(=S)N1CC(C)OC(C)C1,0,0.15351568,17574 -129693,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.121009015,20054 -129705,Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1,1,0.59189796,2179 -129711,O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCOCC1,0,0.39407906,5760 -129714,Cc1ccc(-n2nc(C)c3onc(C)c3c2=O)cc1,0,0.33084482,7625 -129718,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O,0,0.2480559,11157 -129751,COc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1,0,0.37058336,6400 -129752,CNC(=O)Nc1ccc2nc(C)oc2c1,0,0.24230291,11475 -129758,CNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.24020202,11596 -129770,Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1,1,0.89680976,67 -129776,Clc1ccc(-c2csc(-c3cccnc3)n2)s1,0,0.4836271,3807 -129808,O=C(Nc1nc2ccccc2c(=O)s1)c1ccco1,0,0.33799654,7400 -129818,OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.37185735,6363 -129819,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1,0,0.36925188,6438 -129826,CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.25198272,10952 -129832,CC(C)(CC(=O)O)CC(=O)NNc1ncccc1C#N,0,0.1541064,17526 -129845,CC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.0906027,21982 -129852,C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.626371,1781 -129885,CCOC(=O)c1nnn2c1nc(N(CC)CC)c1ccccc12,0,0.49007356,3678 -129896,Cc1csc2ncnc(NC3CCN(Cc4ccccc4)CC3)c12,0,0.43107724,4874 -129911,Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1c(Cl)cccc1Cl,0,0.27702543,9702 -129912,N#Cc1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.29488456,8969 -129913,FC(F)(F)c1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.51278543,3306 -129918,FC(F)(F)c1nc(Sc2ncccc2C(F)(F)F)n[nH]1,0,0.19175468,14701 -129921,O=c1oc2ccccc2n1Cc1cccc(Cl)c1,0,0.5247807,3143 -129940,COC(=O)c1c(NC(=O)C(C)(C)C)csc1C,0,0.32283375,7910 -129941,COC(=O)c1sccc1NC(=S)OC,0,0.21391916,13210 -129945,Cc1onc(-c2ccccc2)c1-c1ccn[nH]1,0,0.22130235,12677 -129978,Cc1csc2c(N(C)CCO)ncnc12,0,0.41439328,5272 -129985,Nc1ncncc1-c1ccc(Cl)cc1,0,0.36349475,6599 -130003,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.40995318,5364 -130007,CN(C)c1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)cc1,0,0.79449004,432 -130020,N#CNC(=Nc1ccc(Cl)cc1)Oc1ccccc1,0,0.4946896,3597 -130021,COC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O,0,0.31153876,8358 -130026,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20960845,13476 -130030,CC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O,0,0.36684057,6517 -130038,O=C(NNC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.311533,8359 -130040,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1,0,0.1882179,14937 -130042,O=C(O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16154541,16952 -130057,O=S(=O)(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,1,0.44800553,4475 -130078,Cc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.8002751,405 -130082,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc3ccccc23)c1,0,0.33762488,7411 -130099,CCOC(=O)CC(=O)Nc1ccsc1C(N)=O,0,0.118056215,20259 -130168,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1CCCCC1,0,0.13266037,19219 -130169,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,0,0.12266437,19925 -130182,CCOC(=O)N1CCC(NC(=O)c2cccs2)CC1,0,0.09804118,21579 -130183,Cc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.5962932,2124 -130200,Cc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,0,0.25896496,10563 -130203,O=C(NNC(=O)c1c(F)cccc1F)c1ccccc1OC(F)(F)F,0,0.23514257,11903 -130215,Cc1cc(-c2onc(C)c2C(N)=O)no1,0,0.22926268,12225 -130233,CNc1nc2cccnc2s1,0,0.33665252,7438 -130251,O=C(/C=C/c1ccccc1Cl)Nc1ccccc1,0,0.5697051,2482 -130253,CCOC(=O)c1ccc(Nc2c(OCC)c(=O)c2=O)cc1,0,0.32084033,7985 -130259,Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3,1,0.79500455,431 -130262,O=C(NCc1ccccc1)c1csc(-c2cccnc2)n1,0,0.21774006,12935 -130291,Cc1cc2c(NC(=O)CC(C)(C)CC(=O)O)cccc2nn1,0,0.0949242,21757 -130309,Cc1cc(Br)ccc1NC(=S)N1CCOCC1,0,0.13727368,18890 -130310,COC(=O)CCCCCCCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.11004013,20791 -130312,S=c1nc(-c2cc(Cl)cc(Cl)c2)[nH][nH]1,0,0.43458405,4793 -130320,N#C/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1,0,0.44888353,4452 -130327,Cc1c(O)nc2ccccn2c1=O,0,0.20731495,13612 -130347,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1,0,0.51083016,3343 -130358,Cn1nc2c3ccccc3n(Cc3ccc(F)cc3)c2nc1=S,0,0.7789479,499 -130375,CC(C)c1ccc(Nc2nnns2)cc1,0,0.27386707,9848 -130409,CN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.144646,18283 -130413,Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1,0,0.76872975,562 -130420,CSC(SC)=C(C#N)C(=O)c1ccccc1,1,0.4446417,4548 -130473,Cc1ccc(CSc2cnc(C)nc2C)cc1,0,0.3916447,5819 -130474,Cc1onc(C(=O)NN)c1-c1csc(COc2ccc(Cl)cc2)n1,0,0.431724,4858 -130483,CC(C)(C)c1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1,0,0.13251147,19230 -130485,CCOC(=O)c1cn2nc(Oc3cccc(C(F)(F)F)c3)ccc2n1,0,0.367177,6507 -130489,Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.53440845,2982 -130495,COC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.16162652,16949 -130502,CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)no1,0,0.47607142,3947 -130505,N#C/C(N)=C(/C#N)N=Cc1cccc(Cl)c1,0,0.33492607,7504 -130525,CCOC(=O)c1cc(-c2csc(COc3ccc(Cl)cc3)n2)on1,0,0.50210905,3477 -130527,Cc1cc(C)cc(NC(=O)Oc2ccccc2N2CCCCC2)c1,0,0.67917544,1224 -130533,Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.47820276,3904 -130539,N#CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.31250829,8316 -130557,O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1F,0,0.37631366,6242 -130570,Cc1cc(C)cc(N2C(=O)CCN(Cc3ccccc3)C2=O)c1,0,0.26644805,10195 -130585,O=C(NNc1cc(Cl)cc(Cl)c1)c1c(F)cccc1Cl,0,0.634485,1678 -130591,COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1,1,0.4905135,3672 -130592,CCOC(=O)c1cn2nc(Oc3ccc(C#N)cc3)ccc2n1,0,0.26147896,10421 -130597,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.1403781,18610 -130599,COc1ccccc1C1=NOC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.37565064,6262 -130635,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(C(F)(F)F)cc1,0,0.26772618,10142 -130649,CNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1,0,0.39922255,5617 -130657,Clc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.55887574,2637 -130661,Cc1cc(=S)nc(-c2ccccn2)[nH]1,0,0.24925384,11100 -130671,COc1nc(C)nc(C)c1Oc1ccc(Cl)cc1Cl,0,0.58688945,2239 -130676,COc1cc(OC)cc(N2C(=O)CSCC2=O)c1,0,0.23740947,11776 -130689,NC(=O)c1ccc(-c2ccccc2F)cc1,0,0.28678942,9306 -130700,COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2N)c1,0,0.61819553,1858 -130701,Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1,0,0.58584625,2257 -130725,CCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O,0,0.30541345,8565 -130739,COc1ccc(O)c(C(=O)C2c3ccccc3C(=O)N2c2ccc(C)cc2)c1,0,0.580845,2323 -130791,FC(F)(F)c1cnc(COc2cc(Cl)cc(Cl)c2)c(Cl)c1,0,0.6134311,1903 -130792,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)n3C)s2)no1,0,0.4694041,4067 -130800,CC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1,0,0.40800473,5410 -130803,Fc1ccccc1-c1nc(-c2cnccc2C(F)(F)F)no1,0,0.24452722,11350 -130820,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)s2)no1,0,0.5016594,3487 -130828,O=C(Nc1ccccc1F)OC1CN2CCC1CC2,0,0.16229796,16898 -130841,Cc1noc(C)c1-c1nc(CSc2ccccc2)no1,0,0.30103946,8727 -130857,CC(C)(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-],0,0.15095851,17789 -130907,O=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1,0,0.24134229,11531 -130911,O=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1,0,0.2332477,12008 -130912,O=C(c1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.6435069,1594 -130922,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cn(C)c(C)n1)CC2,0,0.26448277,10290 -130927,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)COCC(=O)O)c1,0,0.13302031,19192 -130942,CC(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,0,0.13120991,19308 -130956,O=C(O)CC(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.15206172,17702 -130982,COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.36923873,6439 -130985,CN1C2CCC1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2,0,0.26146287,10422 -131013,O=C1CSC(c2ccc(Cl)cc2)N1c1cccnc1,0,0.20411673,13846 -131021,C#CCSc1nnnn1-c1ccc(OCC)cc1,0,0.25563872,10734 -131031,O=C(O)c1ccc(Oc2ccccc2)o1,0,0.17703034,15770 -131036,O=C(NCCc1ccccn1)c1cccnc1Oc1ccc(Cl)cc1,0,0.20360726,13877 -131037,O=C(NCc1csc(-c2cccs2)n1)c1cccc(Cl)c1,0,0.24299373,11427 -131045,CN(C)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19940141,14162 -131062,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCC1,0,0.31870267,8066 -131066,Cc1cc(C(=O)O)oc(=O)c1,0,0.11370217,20532 -131068,COC(=O)c1nnn(-c2cccc(Cl)c2)c1C(=O)OC,0,0.20604992,13696 -131071,CNC(=O)N/N=C(\N)c1ccccn1,0,0.16633987,16589 -131078,O=C(Nc1ccc(-c2cnco2)cc1)c1ccccc1,0,0.38821453,5908 -131085,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.40970618,5366 -131091,O=C(O)CCCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.418638,5159 -131095,CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3ccccc3)n2)c1C,0,0.52422786,3148 -131116,CN(NC1OC(=O)c2ccccc21)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.6557371,1463 -131123,COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1ccccc1,0,0.2942915,8992 -131130,CSC1=N/C(=C\c2ccccc2Cl)C(=O)N1N(C)C,0,0.5736479,2429 -131145,CC(=O)COc1ccc(-c2csnn2)cc1,0,0.18765473,14978 -131163,C#CC(C)OC(=O)Nc1cnccc1C(F)(F)F,0,0.18523073,15149 -131173,CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)c1,0,0.49309808,3625 -131207,O=C(NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)c1ccc(Cl)cc1,0,0.5821022,2309 -131229,O=C(NC(=S)Nc1ccccc1Cl)c1cncc(C#Cc2ccccc2)c1,0,0.6439465,1587 -131235,O=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2,0,0.20396218,13854 -131263,O=C(O)Cc1ccc(C(=O)CSc2ccccc2)s1,0,0.36214906,6644 -131275,O=C(O)C1CCN(C(=O)CCc2ccccc2)CC1,0,0.08205841,22408 -131287,CSc1nsc(SC)c1CO,0,0.27277058,9915 -131307,Cc1cccc2c(=O)cc(C(F)(F)F)[nH]c12,0,0.4278045,4949 -131324,Cn1cnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.15149376,17750 -131357,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCCC1,0,0.14818093,18014 -131360,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.1618589,16930 -131363,Cc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1,0,0.118927695,20200 -131384,O=C(O)/C=C/C(=O)Nc1cc(F)ccc1F,0,0.20701769,13636 -131405,O=C(O)CCc1ccccc1OC(=O)c1ccccc1,0,0.17215979,16136 -131448,O=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1,0,0.1796737,15558 -131449,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1,0,0.12929288,19438 -131454,O=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1,0,0.25268793,10906 -131456,O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1,0,0.19579063,14422 -131465,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.3613314,6669 -131476,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCOCC1,0,0.23870368,11704 -131483,CN(C)CCCNC(=O)c1cc(Br)ccc1O,0,0.20715092,13619 -131486,CN(C)CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,0,0.23092413,12143 -131490,CN(Cc1ccccc1)S(=O)(=O)c1cn(C)cn1,0,0.1935805,14562 -131503,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CCC(=O)O,0,0.13477184,19072 -131504,O=S(=O)(c1cc(Br)c(Cl)s1)N1CCCC1,0,0.22854173,12262 -131505,O=C(O)c1ccccc1-n1cccc1C(=O)O,0,0.17002156,16307 -131530,FC(F)(F)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)cn1,0,0.5225995,3176 -131542,O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccs1,0,0.3642825,6578 -131547,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1,0,0.5402456,2896 -131551,CSc1ncc(OCc2ccccc2)c(=O)[nH]1,0,0.21100567,13396 -131560,CN(C(=O)C1CCC1C(=O)O)c1nc(-c2ccc(Cl)s2)cs1,0,0.30542862,8564 -131570,COCCCNC(=S)N/N=C/c1ccc(O)cc1,0,0.26195866,10403 -131582,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O,0,0.24267323,11455 -131593,NS(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.24343163,11408 -131602,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(C)C1CCCCC1,0,0.20956996,13481 -131611,CCOC(=O)CN(C)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1,0,0.5417215,2877 -131616,CN(C)/C=N/S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.30397013,8609 -131619,COc1cc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)ccc1O,0,0.73165053,818 -131628,COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0,0.5545839,2703 -131650,COc1ccc(C2CC(C)=C(C#N)S(=O)(=O)C2C#N)cc1,0,0.42335087,5066 -131664,Cc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.49473712,3596 -131701,Cc1c(C)c(C)c2[nH]c(=S)[nH]c2c1C,0,0.5318411,3018 -131704,O=C(NNC(=O)c1ccc[nH]1)Nc1cc(Cl)cc(Cl)c1,0,0.39543658,5718 -131705,CNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1,0,0.4852729,3767 -131709,CCCS(=O)(=O)C/C(N)=N/OC(=O)c1ccccc1Cl,0,0.22741096,12329 -131721,O=C(CCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1)OCC(=O)c1ccc(C(F)(F)F)cc1,0,0.20350912,13883 -131730,N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.9110455,54 -131764,COc1nc(N)c(C#N)c(-c2ccc(N(C)CCC#N)cc2)c1C#N,1,0.6245342,1796 -131792,CS(=O)(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2n1CCS2,0,0.36815822,6476 -131797,Nc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.38674998,5955 -131818,CCOC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)c1,0,0.424466,5037 -131845,O=C(Nc1csc([N+](=O)[O-])c1)Nc1ccccc1Cl,1,0.4734638,3986 -131883,CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.2660099,10218 -131894,N#Cc1c(Nc2ccc(Cl)cc2)s[nH]c1=O,1,0.5363792,2950 -131896,N#Cc1cn(Cc2ccc(Cl)cc2)c(=O)nc1Nc1ccccc1N,0,0.5660678,2529 -131899,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.4743043,3974 -131915,COC(C[C@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.21787798,12923 -131916,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2C)cc1,0,0.3309221,7621 -131925,COC(C[C@H](O)[C@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.21782188,12926 -131928,COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.20208725,13965 -131929,COC(C[C@H]1O[C@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.20208725,13966 -131930,C/C(=N\NC(N)=O)c1cc(Cl)cc(Cl)c1O,0,0.35013327,7023 -131939,COC(C[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1)OC,0,0.21782188,12927 -131941,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.25193864,10955 -131943,COC(C[C@H]1O[C@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.20208725,13967 -131952,O=C(O)CCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.33116657,7610 -131957,COC(C[C@@H]1O[C@@H]1C(=O)COCc1ccccc1)OC,0,0.12792064,19539 -131971,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.53969187,2906 -131973,Clc1cccc(Cl)c1C1=NOC(c2nnc(-c3ccccc3)o2)C1,0,0.64346474,1596 -131978,Cc1nc(C(=O)NCCC(C)C)sc1C1(C)CC(c2ccccc2)=NO1,0,0.37730598,6207 -131984,COCCNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C,0,0.29629838,8918 -132001,O=C1c2cc(Cl)ccc2OC2(CCNCC2)C12CC(c1ccccc1)=NO2,0,0.48798326,3720 -132014,CC(C)C[C@H](CO)Nc1nc(N(C)c2cccc(Cl)c2)c2ncn(C(C)C)c2n1,0,0.65556186,1465 -132029,CCOC(=O)c1nc(C)c(C(C)=O)s1,0,0.22634004,12391 -132048,CCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.51891536,3229 -132063,CC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21,0,0.67473644,1276 -132085,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.24551003,11281 -132108,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.4274626,4954 -132110,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.35610318,6837 -132111,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.18021406,15510 -132113,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1,0,0.16556676,16660 -132115,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.42881602,4926 -132149,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1,0,0.45946255,4237 -132158,COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1,0,0.35497364,6881 -132160,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc2c(c1)OCO2,0,0.4267051,4976 -132164,COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC,0,0.415717,5241 -132186,CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.42303368,5073 -132204,CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CCN(CC(C)C)CCC2=O)cc1,0,0.16605803,16610 -132207,COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.21457595,13161 -132230,COc1ccc(C2/C=C\CN(CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.49177986,3651 -132242,COc1ccc(C2/C=C\CN(S(=O)(=O)/C=C/c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.538483,2923 -132246,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(Br)cc1F,0,0.5900331,2198 -132251,COc1ccc(-c2ccc(F)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,1,0.76403373,601 -132252,CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1,0,0.7143533,950 -132259,Cc1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.6622983,1395 -132263,CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.47443506,3973 -132274,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.5711105,2460 -132275,CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.35897958,6740 -132278,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(/C=C/c2ccccc2)c1,0,0.7904642,452 -132316,CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.39338443,5777 -132319,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O,0,0.30656257,8518 -132326,COc1cc(O)c(C(CCN2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.47905558,3884 -132328,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC,0,0.5471555,2803 -132357,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1,0,0.7569854,648 -132361,COc1ccc(SCCN2CCN(CC(C)C)CCC2=O)cc1,0,0.27577966,9770 -132370,COc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.8342711,252 -132373,Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,1,0.5554621,2689 -132383,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1,0,0.73103315,821 -132398,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.81503916,330 -132412,O=S(=O)(NCc1ccco1)c1ccccc1Br,0,0.20878415,13522 -132420,CCc1ccc(S(=O)(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.6903946,1143 -132456,C=C1CCN(C(C)C(=O)O)S(=O)(=O)c2ccccc21,0,0.12355332,19864 -132463,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccc(F)cc1,0,0.7374076,768 -132465,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1,0,0.7198936,904 -132466,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.32749644,7750 -132472,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)CC1,0,0.09443983,21780 -132527,CC(C)NCC(O)c1cc(O)cc(O)c1,0,0.23730387,11784 -132529,C=C[C@@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.2445878,11345 -132551,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)c1,0,0.43909353,4688 -132562,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C,0,0.4979302,3542 -132572,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.21374612,13217 -132574,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.40503067,5470 -132576,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.4496213,4435 -132579,Oc1c(I)cc(I)c2cccnc12,0,0.608524,1961 -132604,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0,0.47127557,4028 -132610,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0,0.21839678,12880 -132611,c1ccc2c(c1)sc1ccccc12,0,0.47358334,3982 -132623,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.15456387,17487 -132625,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0,0.6693531,1333 -132670,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.41523796,5250 -132705,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(O[C@@H]3OC(CO)C(O)C(O)C3O)c1C2=O,0,0.2876572,9271 -132707,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0,0.1276847,19557 -132715,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,0,0.19239661,14646 -132719,OCCN1CC(O)C(O)C(O)C1CO,0,0.21722917,12974 -132725,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0,0.13983692,18654 -132743,CCC1OC(=O)CC(O)C(C)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3C[C@@](C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@H](CC=O)CC(C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)[C@@H]1OC,0,0.80145174,402 -132749,O=C1C=C2C=CC3C[C@@]2(O1)C1CCCCN31,1,0.3028248,8664 -132760,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,0,0.21666557,13014 -132779,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0,0.46530315,4143 -132812,N[C@@H](C(=O)O)[C@@H]1CC(Cl)=NO1,0,0.18923911,14880 -132820,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0,0.29063284,9156 -132821,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,0,0.12869175,19478 -132834,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0,0.2757577,9772 -132845,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,1,0.56957155,2484 -132867,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.73753774,766 -132872,NC(=Nc1ccccc1)Nc1ccccc1,0,0.29827395,8839 -132880,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.23337655,12003 -132882,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0,0.2593051,10545 -132902,O=[N+]([O-])c1ccccc1,0,0.23936367,11647 -132919,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.20703259,13633 -132958,CCCN1CCCC2Cc3nc(N)ncc3CC21,0,0.18045582,15499 -132970,C=CC[N+]1(C)CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5,0,0.27610922,9751 -132982,O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1C5C2[C@H]3C[C@H]46,0,0.36379418,6591 -132996,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,1,0.35390878,6906 -133002,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0,0.16459449,16727 -133009,O=C(OCc1ccccc1)c1ccc(O)cc1,0,0.32372507,7883 -133023,CC(O)COc1ccccc1,0,0.2254245,12439 -133045,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,0,0.1793021,15580 -133050,O=NCc1ccc([N+](=O)[O-])o1,0,0.57954526,2336 -133052,O=C(/C=C/c1ccccc1)NCCO,0,0.16079268,17004 -133059,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,0,0.21435888,13176 -133070,CCCCN=C(N)N=C(N)N,0,0.19419362,14515 -133106,CC1(C)SC2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,0,0.17735402,15746 -133134,CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21,0,0.61034715,1936 -133143,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.11352759,20541 -133152,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.21123308,13380 -133154,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0,0.1335706,19150 -133162,CC(C)(S)[C@@H](N)C(=O)O,0,0.18942071,14866 -133165,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,0,0.15069611,17821 -133173,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0,0.5341212,2986 -133184,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,0,0.26032162,10487 -133189,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0,0.68529797,1183 -133215,Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1,0,0.14414737,18317 -133218,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,0,0.55102384,2754 -133242,OC(O)C(Cl)(Cl)Cl,0,0.39190832,5814 -133245,CC(C)(C)c1ccc(O)cc1,0,0.35036153,7015 -133249,CCCOC(=O)c1ccccc1,0,0.21979076,12776 -133252,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0.18907942,14893 -133282,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0,0.24993725,11067 -133286,CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1,0,0.8851606,106 -133293,CC(c1cc2ccccc2s1)N(O)C(N)=O,0,0.23678552,11817 -133301,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.36838016,6471 -133339,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0,0.4789545,3887 -133355,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.25618482,10703 -133360,O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22772382,12317 -133367,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.8529716,188 -133378,CC(Cc1ccccc1)NC=O,0,0.2902361,9176 -133393,COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1,1,0.9343568,30 -133406,CC(C)(C)C(=O)NCCCC(=O)O,0,0.07597924,22659 -133413,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,0,0.22287776,12578 -133424,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0,0.35060337,7005 -133443,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,0,0.37446317,6292 -133446,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.35902193,6737 -133453,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,0,0.2189447,12846 -133455,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,0,0.42888764,4924 -133463,OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0,0.11483756,20476 -133474,NC(=O)Oc1ccc(Cc2ccccc2)cc1,0,0.24465604,11340 -133499,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.37768564,6190 -133517,Cc1ccccn1,0,0.19990078,14128 -133536,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,0,0.34981653,7036 -133545,CC(C)COC(=O)c1ccc(N)cc1,0,0.26970208,10059 -133570,O=S(=O)(O)NC1CCCCC1,0,0.18168768,15412 -133588,S=C=Nc1ccc(N=C=S)cc1,0,0.3261156,7800 -133620,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,1,0.42884624,4925 -133627,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.31599537,8176 -133632,C=CCCCCCCCCC(=O)OC,0,0.18821642,14938 -133652,O=c1[nH]c(=O)c2ccccc2o1,0,0.21695073,12986 -133678,O=C(O)c1nsc(Cl)c1Cl,0,0.17212732,16139 -133680,CCSc1nnc(NC(=O)c2ccccn2)s1,0,0.38554135,5992 -133693,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.109752335,20816 -133698,CCOc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.21851662,12870 -133707,Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,0,0.3225057,7925 -133708,CCOC(=O)C1CCN(C(=O)c2cccnc2)CC1,0,0.05814602,23120 -133717,C=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.1096135,20829 -133751,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nnc1C1CCCCC1,0,0.16219205,16904 -133757,CC(C)NC(=O)CSc1nnc2sc3ccccc3n12,0,0.26453644,10289 -133779,CN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2,1,0.44012177,4661 -133801,CCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2,0,0.3395018,7341 -133829,Cc1cc(C)n(-c2nncn2NC(=O)c2ccc(Cl)cc2O)n1,0,0.26348475,10334 -133858,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.14178678,18505 -133896,CCOC(=O)NCc1ccc2c(c1)OCO2,0,0.16192977,16927 -133924,Cc1c(N(C)C(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.1926156,14635 -133955,CCC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,0,0.31497914,8215 -133956,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.18830824,14931 -133958,CC(C)Sc1nnc(Nc2ccccc2)s1,0,0.29796672,8853 -133975,CCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)n[nH]c1=O,0,0.11207943,20644 -134008,O=C(COc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15897918,17139 -134025,CCn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.15316308,17603 -134028,Cc1ccc(C)c(S(=O)(=O)NC(CCC(N)=O)C(=O)O)c1,0,0.11151057,20681 -134031,CS(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.11064479,20755 -134055,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.13489668,19063 -134095,Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]c1=O,0,0.1212594,20037 -134107,O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1,0,0.16309187,16839 -134143,CCOc1ccc2nc(SC(C)C(N)=O)[nH]c2c1,0,0.23244971,12042 -134168,COc1cccc(C(O)c2cnc(C(C)C)n2C)c1OC,0,0.3820221,6075 -134196,CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1,0,0.10865617,20900 -134235,CC(=NC(C)C)C1=C(O)CCC1=O,0,0.21332066,13250 -134243,CSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.059641674,23093 -134255,O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,0,0.1116289,20671 -134256,Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.101698756,21360 -134326,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl,0,0.31890008,8058 -134334,CCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.27334988,9884 -134340,COc1cc(CC(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.4799791,3867 -134350,O=C(CN1CCN(c2ccccn2)CC1)NC(=O)NC1CCCCC1,0,0.13542257,19023 -134368,CCN(CC(=O)NC(C)C)C(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.07355762,22736 -134383,O=C(Cn1cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2532092,10876 -134402,CCS(=O)c1ccccc1C(=O)O,0,0.1330846,19185 -134415,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.13590778,18990 -134416,CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.08857222,22089 -134431,Cc1cc(C)n2c(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nnc2n1,0,0.32267702,7916 -134435,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,1,0.05373588,23188 -134460,CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F,0,0.41072765,5348 -134490,N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccn1,0,0.5256823,3131 -134501,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.12923847,19445 -134533,Cc1cc(C)n2cc(CSc3nnnn3-c3ccccc3C)nc2n1,0,0.2796172,9587 -134557,Cc1ccc(SCC(=O)NCCN2C(=O)CSC2=O)c(C)c1,0,0.08941472,22046 -134575,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC(C)O1,0,0.097463295,21600 -134616,CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C,0,0.32541248,7830 -134621,Cc1c(NC(=O)COc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.116784394,20343 -134635,O=C(c1ccccc1)c1nnc(-c2ccncc2)o1,0,0.15587999,17390 -134681,CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.38140363,6092 -134693,O=C(COC(=O)c1cccs1)NCc1ccco1,0,0.11959934,20146 -134699,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1,0,0.6141057,1895 -134749,CNC(=O)NC(=O)COC(=O)CCCOc1ccc(OC)cc1,0,0.08270092,22385 -134765,CN1CCCC(OC(=O)c2cc(Cl)ccc2Cl)C1,0,0.32594907,7808 -134767,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1,0,0.31377962,8256 -134774,CCC1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O,0,0.29982665,8777 -134794,NC(=O)CSc1ncc(-c2ccccc2)[nH]1,0,0.16036275,17032 -134798,CSc1ncccc1C(=O)OCC(=O)N1CCOCC1,0,0.059957672,23089 -134800,COc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(OC)c(OC)c1,0,0.09512434,21746 -134840,Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2C)c1,0,0.14794041,18043 -134859,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C,0,0.3739896,6304 -134861,Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1,0,0.29931253,8798 -134867,COc1ccc(OC)c(C(=O)COC(=O)c2ccccc2O)c1,0,0.27035034,10037 -134876,Cc1cccc(OCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.18283452,15329 -134914,CCCc1cc2c(=O)c(-c3ccccn3)c(C)oc2cc1O,0,0.5742306,2422 -134964,Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1ccc2c(c1)OCO2,0,0.39098987,5833 -134981,COc1ccc(NC(=O)COC(=O)c2cnccn2)cc1Cl,0,0.13647933,18951 -134989,Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)s1,1,0.36333054,6605 -134991,Cc1cc(Cl)cc(C)c1OCC(=O)O,0,0.24292122,11436 -135003,Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.26168883,10411 -135051,Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl,0,0.15997952,17064 -135066,CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2Cl)cc1,0,0.29750526,8871 -135076,c1coc(-c2nc3ccccc3nc2-c2ccco2)c1,0,0.75980127,634 -135087,COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1,0,0.5301253,3054 -135121,COC(=O)c1ccc2c(c1)S(=O)(=O)NC(=NCCCN1CCOCC1)S2,0,0.17293885,16076 -135135,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.100649156,21418 -135138,CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21,0,0.35623574,6835 -135141,Cc1ccsc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.1976815,14293 -135150,CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21,0,0.1428411,18425 -135152,O=C1C=C(c2ccccc2)C(O)(c2ccccc2)C1,0,0.4393217,4680 -135153,Cc1ccc(CNC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.3783993,6176 -135168,O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCN(C(=O)c2ccco2)CC1,0,0.16302784,16844 -135183,Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,0,0.115306005,20435 -135196,CCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1,0,0.49319512,3623 -135202,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.1958615,14414 -135203,CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C,0,0.2973715,8876 -135219,CCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1,0,0.4301604,4890 -135234,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1,0,0.12503016,19751 -135246,COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C,0,0.35720378,6806 -135256,C/C(N)=C(/C#N)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.32690746,7765 -135270,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.18281153,15331 -135276,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.12668426,19647 -135303,CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.21774104,12934 -135304,COC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C,0,0.17796847,15680 -135316,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.12559849,19717 -135329,COc1ccc(CC(=O)c2ccccc2C(=O)O)cc1,0,0.14468323,18281 -135422,c1ccc(NC2=Nc3ccccc3CS2)cc1,0,0.36332402,6607 -135426,COC(=O)c1cccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,0,0.25825706,10590 -135431,Brc1c(CSc2nc3ccccc3o2)nc2ncccn12,0,0.29973525,8782 -135440,COc1ccc2nc(SCC(=O)NC(C)(C)C)[nH]c2c1,1,0.18771827,14971 -135488,O=C(COC(=O)c1cccs1)NC1CCCCC1,0,0.10236369,21309 -135572,Cc1c(NS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C,0,0.1494256,17920 -135594,CC(C)CC(NC(N)=O)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.14497443,18261 -135656,CCOC(=O)c1sc(=NC(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C,0,0.44943398,4438 -135682,Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1,0,0.26598638,10219 -135726,CC(C)C(C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O,0,0.22159916,12662 -135762,Cc1csc(NC(=O)c2nc3nccc(C)n3n2)n1,0,0.17379722,16001 -135805,O=P(O)(O)CP(=O)(O)O,0,0.17488603,15908 -135808,COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1OC,0,0.29351845,9032 -135842,CC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.06728988,22921 -135906,COc1cc(OC)cc(C(=O)NCC(=O)N2CCCCC2)c1,0,0.095501535,21716 -135907,CCOc1ccccc1C(=O)NC(C(=O)Nc1ccccc1N1CCOCC1)C(C)C,0,0.17156678,16192 -135932,COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC,0,0.08603711,22219 -135957,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)c1,0,0.09566412,21708 -135981,COc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1OC,0,0.101770744,21355 -135983,CN(C)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,1,0.3464551,7132 -136003,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,0,0.16377805,16788 -136048,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.11098413,20718 -136075,Cc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1,0,0.49783716,3544 -136109,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(N)cc(N)n1,0,0.46954924,4065 -136129,CCOc1ncccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.17735173,15747 -136143,CCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1,0,0.118315384,20239 -136146,CCOC(=O)c1cc(-c2cc3ccccc3o2)n[nH]1,0,0.36514828,6561 -136151,Cc1cc(C)n2nc(SCC(=O)N(C)c3ccccc3)nc2n1,0,0.085550286,22235 -136153,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1ccccc1,0,0.39474523,5737 -136155,COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1,0,0.27350846,9873 -136158,CC(C)(CNCC(O)c1ccccc1)N1CCOCC1,0,0.21255416,13296 -136176,CCOc1ccccc1N1CC(C(=O)Nc2ccccc2N2CCOCC2)CC1=O,0,0.24341054,11409 -136181,CCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.16937558,16350 -136184,CCCCC(=O)Nc1nnc(C)s1,0,0.1210621,20050 -136198,CN(C)/C=N/c1c(C#N)cnn1-c1nc2ccccc2s1,0,0.65019894,1517 -136236,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1,0,0.17917679,15593 -136248,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1,0,0.2141612,13191 -136277,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.4245657,5032 -136279,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(CC)c1C,0,0.303486,8631 -136296,CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC,0,0.1978379,14283 -136313,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2cccnc2)cc1,0,0.69812924,1093 -136372,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(F)cc1,0,0.15820247,17210 -136399,Nc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl,0,0.13925022,18713 -136417,COC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.08515705,22255 -136431,CC1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CC(C)O1,0,0.2366815,11822 -136447,NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.08724529,22156 -136467,CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3cc2O)C1,0,0.16897887,16380 -136477,Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1,1,0.9490226,18 -136513,CN(C)CP(=O)(Nc1ccccc1)N(C)C,0,0.22928706,12222 -136516,CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.17861034,15633 -136519,COc1cc(NC(=O)CSc2nc(C)cs2)cc(OC)c1,0,0.21744236,12952 -136521,COC(=O)c1nc(NC(=O)C(C)C)n[nH]1,0,0.12583348,19696 -136533,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,0,0.15689401,17302 -136555,Cc1cccn2c(=O)c(C=Nc3ccccc3)c(NCCO)nc12,0,0.47010806,4053 -136561,COc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.18968132,14843 -136578,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1,0,0.3944094,5750 -136591,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1cccnc1,0,0.5577486,2652 -136597,Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18759367,14983 -136598,N#CCSc1nnc2c(Cl)cc(Cl)cn12,0,0.34195402,7268 -136641,N#Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.11232429,20631 -136644,CCCn1c(N)c(N(C)C)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O,0,0.22802159,12297 -136660,Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1,0,0.15945198,17114 -136667,COc1cc2nc(COc3ccc(C#N)cc3)n(CC#N)c(=O)c2cc1OC,0,0.42246515,5083 -136675,COc1ccc2c(CC(=O)N(C)CC3COc4ccccc4O3)coc2c1,0,0.46175057,4198 -136738,COc1cc(C(=O)CSc2nc3ccccc3o2)cc(OC)c1OC,0,0.62810165,1756 -136787,COc1ccc(OCCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.08711348,22163 -136792,N#CCC(=O)Nc1ccccc1C(=O)O,0,0.12870754,19475 -136816,Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12,1,0.56942976,2486 -136835,CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1,0,0.1514716,17751 -136880,CCCNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.1396161,18676 -136905,CCc1nc2ccccc2n1CC(=O)N(C(C)CC)C1CCS(=O)(=O)C1,0,0.10627133,21059 -136971,CC(=O)Nc1ccccc1OCC(=O)c1ccc2c(c1)OCO2,0,0.178925,15614 -136973,COCCOc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2o1,0,0.4921836,3641 -136987,COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC,1,0.60868704,1960 -136999,Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]1,0,0.7776407,507 -137037,COC(=O)c1cccc(NC(=O)Cc2coc3cc(OC)ccc23)c1,0,0.29890656,8812 -137048,O=C(COC(=O)c1cccs1)c1ccccc1,0,0.19775742,14288 -137063,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccs1,0,0.16452393,16729 -137086,COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C)on3)cc2)cc1,0,0.19173157,14702 -137097,Cc1cc2ccccn2c1C(=O)c1ccncc1,0,0.1600164,17060 -137153,CC(Sc1nncs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.1449628,18262 -137159,NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.09160107,21920 -137177,CC1CCCCC12NC(=O)N(CC(=O)c1ccc[nH]1)C2=O,0,0.094584696,21772 -137186,CCCC1(CCC)NC(=O)NC1=O,0,0.15701683,17291 -137215,O=C(OCC(=O)N1CCCCC1)c1cc2ccccc2cc1O,0,0.19471782,14484 -137217,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccccc1,0,0.25244394,10924 -137226,O=C1CCC(C(=O)Nc2ccc(OC(F)F)cc2)N1,0,0.10446097,21176 -137281,COc1ccccc1OCC(=O)O,0,0.12615234,19678 -137291,CCOC(=O)Cc1csc(/C(=N/O)C(N)=O)n1,0,0.110216886,20779 -137320,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)N1C(C)CCCC1C,0,0.092650734,21870 -137360,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12,0,0.38312364,6050 -137383,COc1ccc2c(CN(C)c3ccccc3)cc(=O)oc2c1,0,0.6233487,1807 -137395,CC(=O)c1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,0,0.13178207,19271 -137399,CC(C)=CCCC(C)NC(=O)NC1CCCCC1,0,0.3078945,8470 -137417,O=S(=O)(c1ccc2nc(COc3ccccc3)[nH]c2c1)N1CCOCC1,0,0.3537402,6915 -137430,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCCc2ccccc21,0,0.21725462,12968 -137473,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1,0,0.14607419,18181 -137483,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCCCC1,0,0.19193722,14686 -137511,O=C1CCC/C1=c1\s/c(=C\c2cccnc2)c(=O)n1-c1ccccc1,0,0.5931571,2162 -137513,COc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c(C)c2c1,0,0.66471976,1377 -137548,Cn1nnnc1SCC(=O)Nc1c(Cl)cccc1Cl,0,0.17266862,16093 -137574,Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.10845362,20916 -137577,CSc1ccc(CN(C)CC(=O)NC(=O)NC(C)(C)C)cc1,0,0.08872209,22080 -137578,O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.33057967,7637 -137588,O=C(CN1C(=O)C2CC=CCC2C1=O)NC1=NCCS1,0,0.07046003,22835 -137635,COc1ccc2c(C)cc(SCC(=O)N3CCOCC3)nc2c1,0,0.18365523,15266 -137702,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,0,0.3875694,5926 -137770,O=C(Cc1ccccc1F)Nc1nc(-c2cccs2)cs1,0,0.44408625,4559 -137783,CC1CCCN(C(=O)c2ccc3nc[nH]c3c2)C1,0,0.09266308,21868 -137790,NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1,0,0.2191,12836 -137803,Cc1csc(NC(=O)c2nc3nc(C)cc(C)n3n2)n1,0,0.21747194,12949 -137828,COc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1,0,0.1330833,19186 -137853,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC(C)O1,0,0.08341713,22341 -137867,CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.1375832,18865 -137888,O=C(COc1ncnc2ccccc12)NC1CCS(=O)(=O)C1,0,0.099334,21503 -137942,O=C(COc1ccccc1)NCC(=O)NC1=NCCS1,0,0.0901518,22006 -137998,CCCNC(=O)CN(C)C(=O)c1n[nH]c2ccccc12,0,0.07784197,22584 -138014,CC1(C)Cc2cccc(OCC(=O)O)c2O1,0,0.1520114,17705 -138019,CC(C)c1ccc(-c2nn[nH]n2)cc1,0,0.20714425,13621 -138035,COc1ccc(OC)c(C(=O)COC(=O)c2c(OC)cccc2OC)c1,0,0.2710637,9997 -138036,CC1CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC(C)O1,0,0.10911604,20872 -138055,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1,0,0.10387579,21210 -138058,CC(C)(C)NCC(O)COc1ccccc1C(C)(C)C,0,0.25561473,10736 -138073,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C,0,0.29811683,8845 -138081,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1,0,0.37066597,6397 -138087,COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C,0,0.106306344,21054 -138096,CCC(=O)c1ccc(OCC(=O)O)cc1,0,0.15705295,17284 -138124,COc1cc(C(=O)O)ccc1OCC(=O)N1CCOCC1,0,0.04351186,23297 -138169,Cc1cc(C(=O)COc2nncc3ccccc23)c(C)n1C,0,0.32678002,7769 -138174,Cc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2N)cc1,0,0.2270338,12355 -138175,CN(CC(=O)Nc1nccs1)S(=O)(=O)c1ccc(F)cc1,0,0.12225664,19950 -138177,CC(=O)NCc1ccc(-c2csc(N)n2)s1,0,0.25199056,10951 -138180,Cc1ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc2c1C,0,0.24789295,11173 -138181,C=CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1,0,0.12834924,19504 -138189,COc1ccc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1OC,0,0.071179934,22810 -138217,Cc1cccc(OCCSc2nnc(-c3ccoc3C)n2C)c1,0,0.21533093,13102 -138219,Cc1cc(NC(=O)c2sccc2C)n(-c2cccc(Cl)c2)n1,0,0.42089114,5110 -138247,Cc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1,0,0.20494866,13786 -138300,CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.46389192,4165 -138309,CCOc1ccccc1OCC(=O)O,0,0.1672442,16522 -138331,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)s1,0,0.32135636,7958 -138346,Cc1ccc(NC(=O)c2cc(N(C)C)ccc2[P+](=O)O)cc1,1,0.26863056,10113 -138355,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CC#N)c2C)c1,0,0.3286343,7712 -138374,C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2s1,0,0.42051005,5120 -138384,Cc1nc2cc(CO)ccc2s1,0,0.15255101,17662 -138397,COc1cc(OC)c(C(=O)Oc2ccc3c(c2)OCO3)cc1OC,0,0.43287075,4831 -138422,O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1,0,0.18073003,15482 -138454,COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.20544696,13743 -138471,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1,0,0.71799576,926 -138536,CC(NC(=O)c1ccco1)C(=O)OCc1cccc(Cl)c1,0,0.1751561,15890 -138538,C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.08220632,22401 -138548,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NC2=NCCS2)C(C)C)c1,0,0.11615778,20384 -138559,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1,0,0.10702911,21003 -138591,CCNC(=O)NC(=O)COC(=O)CNC(=O)COc1ccccc1,0,0.1382331,18807 -138608,O=C(Cc1ccccc1)Nc1nc(-c2cccs2)cs1,0,0.42557138,4999 -138667,CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.3486304,7068 -138672,CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C,0,0.37796465,6184 -138680,C=CCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC(=O)OC,0,0.06191547,23047 -138684,CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1,0,0.15681069,17310 -138703,CCn1nccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.4001099,5594 -138712,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccccc1F,0,0.29039007,9171 -138728,COc1ccccc1-c1cc(C(=O)NCc2ccco2)no1,0,0.38484704,6011 -138753,CCCCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.23502089,11910 -138755,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.23568283,11877 -138761,CCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.19856136,14230 -138783,CCn1c(C)csc1=NC(=O)c1ccccc1,0,0.26013786,10495 -138816,Cc1cc(Nc2cccc(C(F)(F)F)c2)n2nc(C)nc2n1,0,0.15664837,17326 -138818,CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1,1,0.84620124,211 -138882,COC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1,0,0.1636742,16796 -138885,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2OC)cc1,0,0.13117301,19309 -138893,Nc1nnc(N2CCCCC2)s1,0,0.17805831,15676 -138913,CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.10531837,21118 -138926,CCOC(=O)CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,0,0.18617304,15082 -138944,CCC(C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1,0,0.09828086,21560 -138963,CCOc1ccc(CNC(=O)C(CC)n2nc(C)n3c(cc4occc43)c2=O)cc1OC,0,0.2011157,14041 -138974,CCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.081656195,22421 -138993,CCC(CC)C(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.14417142,18316 -139007,COc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,0,0.19102168,14752 -139036,Cc1cccc(NCc2ccccc2O)c1C,0,0.44770914,4481 -139054,COc1ccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)cc1OC,0,0.3218758,7944 -139059,CC1CCCCC1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.16943175,16347 -139060,CN(C)CCSc1nnc2sc3ccccc3n12,0,0.17612976,15830 -139068,COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F,0,0.2804825,9546 -139069,COc1ccc(N2CCN(CCNC(=O)C3CC(=O)N(C4CCCC4)C3)CC2)cc1,0,0.118158914,20253 -139081,CCCCN(C)CCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,0,0.28148887,9513 -139114,COCCCN=CC1=C(O)CC(C)(C)CC1=O,0,0.091163695,21950 -139116,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(OC)cc1,0,0.17011772,16300 -139143,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCC1CCCO1,0,0.13738123,18881 -139148,CCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.211813,13345 -139162,O=C(Nc1ccccc1)c1cccnc1N1CCOCC1,0,0.1719644,16157 -139185,Cc1ccccc1Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O,0,0.39923415,5615 -139217,CC(C)CN(CCCNC(=O)CC1Oc2ccccc2NC1=O)CC(C)C,0,0.07266196,22764 -139227,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1,1,0.7994519,409 -139236,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.11152606,20677 -139238,O=C(CNS(=O)(=O)c1ccc(Br)s1)Nc1ccc2c(c1)OCCO2,0,0.2293687,12219 -139254,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCC2(CC1)OCCO2,0,0.13965388,18670 -139260,C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1,0,0.15023638,17859 -139261,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C)c(F)c3)ccc21,0,0.23962878,11636 -139295,C=C(C)CSc1nnc2[nH]c(=O)cc(N)n12,0,0.1435304,18372 -139314,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.15828767,17196 -139334,COc1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,0,0.17969394,15556 -139349,CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.21849066,12874 -139373,Cc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1,0,0.3004091,8755 -139385,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.12610029,19681 -139405,Cc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.26195705,10404 -139407,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)cc1,0,0.18540753,15134 -139418,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1,0,0.34250548,7251 -139443,CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCCN2CCOCC2)c1,0,0.13770716,18856 -139472,C=CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.14271703,18434 -139473,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccccc2)CC1,0,0.1228758,19910 -139480,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1,0,0.17412296,15978 -139491,CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1C,0,0.3591732,6734 -139502,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.16356118,16808 -139527,COC(=O)c1ccccc1NC(=O)Cn1ccnc1,0,0.106515214,21038 -139543,COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1,0,0.5908408,2191 -139553,CCn1c(C(=O)NCCCc2ccccc2)cc2sccc21,0,0.31351298,8275 -139554,CCOC(=O)c1c(C)c(C(=O)NCCCOC(C)C)c(C)n1C,0,0.12481456,19768 -139559,Cc1cccc(NCc2ccccc2O)c1,0,0.38328588,6044 -139560,CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1,0,0.20161031,13996 -139600,CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2,0,0.4606248,4218 -139605,CCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC,0,0.15790701,17225 -139622,COc1cccc(Nc2c(F)c(OC)c(F)c(F)c2C(=O)O)c1,0,0.42451018,5033 -139649,NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.21194443,13337 -139661,CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.3516985,6975 -139668,Cc1cccc(CCNS(=O)(=O)c2cnc[nH]2)c1,0,0.32164878,7951 -139682,COCCN(C(=O)Nc1ccc(OC)cc1OC)C1CCN(C(C)=O)CC1,0,0.06422764,23006 -139686,CC(C)c1cc(C(=O)Nc2cc(Cl)ccc2O)no1,0,0.515228,3272 -139687,Cn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.23433636,11948 -139715,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OC,0,0.08339569,22342 -139722,CCS(=O)(=O)NCc1cn2ccsc2n1,0,0.13000746,19389 -139737,Cc1cccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)c1,0,0.13241006,19236 -139745,CCn1c(C)cc(=S)c2ccccc21,0,0.3687476,6453 -139770,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15485644,17465 -139777,CSC1=NCCN1C(=O)c1ccccc1F,0,0.15953717,17108 -139789,Cc1ccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)cc1,0,0.4428413,4593 -139809,CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.33094713,7618 -139818,CCOC(=O)c1c(C)oc2c1cc(O)c1ccccc12,0,0.6879371,1168 -139855,COCCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.3790427,6157 -139880,Oc1c(CN2CCCCC2)cc(Br)c2cccnc12,1,0.64424354,1582 -139891,CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.12537082,19732 -139893,CCCCCc1ccc(CC(=O)O)cc1,0,0.2295267,12208 -139912,CCOc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.5309266,3041 -139924,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.13208888,19253 -139941,CCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C,0,0.20188431,13980 -139943,COc1ccc(C2=NOC(C(=O)N3CCCCCC3)C2)cc1OC,0,0.18619123,15080 -139952,O=c1cc(CO)oc(CN2CCN(c3ccccc3F)CC2)c1O,0,0.29284367,9060 -139961,CCC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.23379712,11980 -139963,COc1cc(OC)c(NC(=O)CCc2nc(-c3cccs3)no2)cc1Cl,0,0.20704016,13630 -139984,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.16912255,16369 -140046,Cc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.24983989,11077 -140048,Cc1ccc(Cl)cc1N1CCN(CCN)CC1,0,0.3143788,8233 -140061,COC(=O)c1cc(Br)ccc1OC(=O)c1cccnc1,0,0.22620286,12398 -140068,Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.31585267,8181 -140076,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc1,0,0.44478896,4545 -140079,Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)o1,0,0.4026877,5530 -140103,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.22985858,12194 -140122,CCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.08849028,22096 -140176,CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C,0,0.20827353,13553 -140179,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.070637144,22826 -140187,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.30333117,8637 -140196,CCc1ccccc1NC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.26798046,10131 -140208,COc1ccc(C(CC(=O)O)NC(C)=O)cc1OC,0,0.093373954,21837 -140218,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.15843043,17183 -140222,Cc1ccc(Cl)cc1NC(=O)Cn1cccc1,0,0.18795715,14954 -140223,CCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.25104102,11014 -140231,CCOCCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.17647253,15807 -140244,CCCCOC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09371479,21818 -140245,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c(OC)c1,0,0.093905225,21813 -140255,CCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O,0,0.080942415,22456 -140256,O=C(CN1C(=O)CSc2ccccc21)NC1CCCC1,0,0.09455222,21773 -140273,Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1,0,0.30639955,8526 -140280,Cc1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1,0,0.43694562,4736 -140307,Cc1ccc2c(c1)-c1c(cnn1CC(=O)O)CO2,0,0.24435975,11356 -140315,COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.559752,2624 -140324,COCCn1c(C)c(C(=O)O)sc1=S,0,0.13342476,19162 -140380,CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.14891987,17960 -140395,CC(C)NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.21608527,13057 -140411,COc1cccc(C(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.2676816,10144 -140436,Cc1ccc(CNC(=O)Nc2cccs2)cc1,0,0.27294663,9903 -140438,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1,0,0.16072582,17011 -140447,CCSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.15933193,17122 -140459,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1F,0,0.1414554,18534 -140559,COc1c(N)c2ccccc2[nH]c1=O,0,0.35787094,6776 -140560,COC(=O)CCC(=O)Nc1cccc(Br)c1,0,0.14682154,18126 -140561,COC(=O)c1ccc(S(=O)(=O)NCc2cccc(OC)c2)n1C,0,0.19828773,14254 -140595,Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.13457753,19083 -140600,CN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.13801527,18827 -140602,COc1ccc(C)cc1NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.17778106,15702 -140603,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,0,0.2917449,9096 -140612,CCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.15656953,17332 -140635,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccco1,0,0.19226196,14655 -140637,COc1cc(OC)cc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1,0,0.20151414,14005 -140643,COc1cc(C2N(c3ccccn3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.3083951,8449 -140663,CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=O)N1,0,0.52175415,3189 -140675,CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccs1,0,0.25666696,10670 -140690,CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.27542865,9786 -140692,CCOCCCNC(=O)C(NC(=O)c1ccccn1)c1ccc(C)cc1,0,0.15341756,17582 -140700,COc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.67135084,1308 -140717,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.13672824,18927 -140726,CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.20468383,13807 -140730,CN(C)c1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,0,0.17220172,16130 -140749,COCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.22709323,12350 -140755,COc1ccc(C)cc1NS(=O)(=O)c1cccc2nonc12,0,0.31106916,8369 -140756,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.23497275,11913 -140767,Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3cccs3)nc12,0,0.41189,5325 -140797,CCOC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C,0,0.2645728,10288 -140809,CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC,0,0.30909133,8425 -140813,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.25894028,10568 -140824,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC,0,0.22727418,12338 -140842,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCCc1ccccc1,0,0.07960016,22518 -140846,COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1,0,0.5305045,3047 -140849,CCOc1ccc(-n2ccnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.22173229,12652 -140853,CN1CCN(C(CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)CC1,0,0.15718819,17274 -140866,CCC1CCCN1Cn1cnc2c([nH]c3ccccc32)c1=O,0,0.26352078,10331 -140871,O=C1CSc2ccccc2N1Cc1ccc(F)cc1,0,0.43067223,4880 -140874,CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.29527763,8957 -140877,CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21,0,0.27227914,9944 -140894,O=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.25630367,10690 -140906,CCOc1ccc(OCC)c(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)c1,0,0.73816866,762 -140923,O=S(=O)(c1cnc[nH]1)N1CCc2ccccc21,0,0.17435005,15952 -140929,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1,0,0.15062994,17829 -140956,CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.14637476,18158 -140976,Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.12560444,19716 -140979,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.11532044,20433 -140994,O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1,0,0.29887196,8814 -140995,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O,0,0.37326056,6325 -141014,CCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,0,0.37121457,6381 -141042,CCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.17529172,15876 -141071,COc1cccc(C(=O)N(c2ccc(OC)cc2OC)C2C=CS(=O)(=O)C2)c1,0,0.17636102,15815 -141091,Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,0,0.28090456,9529 -141113,Cc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1,0,0.14198728,18493 -141142,O=C(NCCO)c1scc2c1OCCO2,0,0.16003488,17056 -141148,COc1ccc(C(C)NC(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1,0,0.25779435,10619 -141156,Cc1ncn(C23CC4CC(CC(O)(C4)C2)C3)n1,0,0.25108606,11009 -141159,COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O,0,0.24547014,11285 -141161,COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1,0,0.57939315,2340 -141169,CCCCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.06515098,22978 -141173,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.48583198,3755 -141179,COc1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.2536487,10854 -141181,Cn1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21,0,0.44853038,4462 -141247,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1,0,0.11086612,20735 -141268,CC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.22943133,12216 -141270,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccc(OC)c(OC)c1,0,0.33474445,7509 -141301,COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3cc2c1,0,0.8851856,105 -141304,Clc1ccc(Cl)c2sc(N3CCCC3)nc12,0,0.5560199,2676 -141316,O=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1,0,0.57199746,2449 -141339,CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C,0,0.36965427,6424 -141347,CC(C)NS(=O)(=O)c1cccc2nsnc12,0,0.36247808,6632 -141354,Cc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1,0,0.48450825,3788 -141365,CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.39558396,5710 -141368,COc1ccccc1-n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.5263809,3120 -141369,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.22234856,12620 -141388,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1,0,0.27099267,10000 -141393,COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)no2)c1,0,0.5274856,3096 -141413,CCCOc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2228745,12579 -141454,CCCS(=O)(=O)N1CCC(C(=O)NCCN(CC)c2ccccc2)CC1,0,0.19282584,14618 -141460,COC(=O)C(NS(C)(=O)=O)(c1c(C)[nH]c2ccccc12)C(F)(F)F,0,0.24077614,11561 -141476,CCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12,0,0.21946263,12805 -141485,c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.76639783,584 -141494,Cc1ccc(CSC2=NCCN2C(=O)C2CC2)cc1,0,0.18693557,15030 -141504,O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1,0,0.17179385,16171 -141508,CN1C(=O)c2ccccc2C(C(=O)NCC2CCCO2)C1c1c[nH]c2ccccc12,0,0.41923773,5148 -141514,CCOC(=O)c1cccnc1SC(CC)C(=O)N1CCOCC1,0,0.080945395,22454 -141528,CCC(C(=O)NC(C)CCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O,0,0.15298481,17619 -141531,O=C(Cn1ncn2cccc2c1=O)N1CCCCC1,0,0.08708818,22164 -141533,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2,0,0.38187033,6083 -141537,CCOC(=O)c1[nH]c(C)c(C(=O)NCC2CCCO2)c1C,0,0.25167397,10972 -141556,COc1cc(C2=NOC(C(=O)N3CCCCCC3)C2)cc(OC)c1OC,0,0.33858448,7376 -141573,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC,0,0.10653318,21035 -141616,O=C1CCC(C(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.12884212,19467 -141647,CCCc1nnc(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.10546776,21109 -141660,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.24772218,11186 -141684,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2,0,0.2322008,12066 -141694,CC(O)c1nc2ccc(Cc3ccc4nc(C(C)O)[nH]c4c3)cc2[nH]1,0,0.74351686,726 -141719,COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CC(C)O,0,0.20539606,13748 -141728,N#CC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1,0,0.42891815,4923 -141736,CCC1CCCCN1CCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1,0,0.055905305,23153 -141754,CC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,0,0.19009449,14811 -141767,CC1(C)OC(=O)C(=CNc2ncccn2)C(=O)O1,0,0.36243555,6639 -141782,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccco1,0,0.35503885,6878 -141808,CC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.0908318,21960 -141816,COCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.4809794,3845 -141846,CSCCC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.21239619,13307 -141848,COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.08193626,22412 -141852,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1,0,0.25981858,10507 -141858,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)O,0,0.31779096,8101 -141872,Cc1ccccc1-n1c(=O)cc(NCC2CCCO2)[nH]c1=O,0,0.13289286,19202 -141873,O=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1,0,0.15398712,17536 -141906,Cc1nc2sc(C(c3cccc(F)c3)N3CCCC(C)C3)c(O)n2n1,0,0.49454868,3599 -141914,CSc1nc2sc3c(c2c(=O)n1C)CCC(C)C3,0,0.43740466,4729 -141943,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3)cnc21,0,0.20624007,13684 -141955,CC(C)N1CC=C(c2c[nH]c3ccccc23)CC1,0,0.3207781,7989 -141969,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N,0,0.45986015,4231 -141993,O=C(NCCN1CCCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.12797968,19532 -141997,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)CC2)c1C,0,0.127401,19583 -142027,Cc1csc(NC(=O)C(NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)n1,0,0.34249347,7252 -142035,COc1ccc(NC(=O)C(F)(OC)C(F)(F)F)c(OC)c1,0,0.2156246,13082 -142037,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCCN2CCOCC2)C(C)C)cc1,0,0.07077713,22821 -142063,Cc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,0,0.25249767,10919 -142067,COc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.1712114,16215 -142068,CCOC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N,0,0.5529518,2731 -142076,COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1,0,0.44894224,4450 -142098,CCC(C)NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.11512338,20447 -142102,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccco1,0,0.16387486,16777 -142137,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OCC)cc2)c2ccccc21,0,0.12379576,19843 -142140,COC(=O)Nc1ccc(S(=O)(=O)N(CCO)CC(F)(F)C(F)F)cc1,0,0.25663474,10674 -142149,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.2770062,9703 -142175,NC(=O)c1cccn1Cc1ccccc1Cl,0,0.2964409,8911 -142180,O=C(Nc1ccc(Cl)cc1)C1CC=CCC1C(=O)OCC(F)(F)C(F)F,0,0.21181081,13346 -142207,O=C(O)Cn1cccc1C(=O)c1ccccc1,0,0.18842301,14927 -142241,CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.13019136,19381 -142259,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1,0,0.16785927,16476 -142270,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1,0,0.08523792,22252 -142271,CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12,0,0.6628576,1392 -142285,Cc1cc(NC(=O)c2noc3c2CCCC3)nn1Cc1ccc(Cl)cc1,0,0.33096832,7617 -142296,O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,0,0.4511843,4401 -142308,C=C(C)Cn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.19038601,14790 -142310,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(C)nc32)cc1,0,0.3139059,8249 -142326,CCCCNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.05051202,23227 -142345,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc(F)ccc1F,0,0.3250352,7837 -142362,CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)CC)CC1,0,0.1598036,17081 -142366,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4F)CC3)[nH]c2=O)cc1,0,0.2657494,10235 -142387,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl,0,0.5296134,3063 -142391,COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N,0,0.73363966,800 -142404,CCOC(=O)/C(N=O)=C(\O)C1CCN(C(=O)OCC)CC1,0,0.08752331,22143 -142412,Cc1cc(=O)oc(C)c1C(=O)NCc1ccccn1,0,0.12454979,19787 -142426,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O,0,0.49110007,3660 -142428,COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)cc1OC,0,0.15320419,17600 -142431,CN1C(=O)NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F,0,0.25685734,10664 -142463,CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.15766521,17241 -142470,CC1CCC(C(=O)NC(C(=O)N2CCN(c3ccccn3)CC2)C(C)C)CC1,0,0.12359058,19861 -142475,Cc1nc(C)c(C(=O)NCc2ccc(Cl)cc2)o1,0,0.17937745,15574 -142476,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CO)cc1,0,0.19523676,14449 -142497,O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc21,0,0.35080507,6994 -142513,CCSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC)=C(C)N2,0,0.27326226,9886 -142564,Cc1cc(NC(=O)CCn2c(=O)sc3ccccc32)no1,0,0.18298882,15315 -142572,CCOC(=O)C1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1,0,0.123875804,19836 -142602,CC(C)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.10295324,21264 -142641,COC(=O)c1nnn(CC(=O)Nc2cccc(OC)c2)c1C(=O)OC,0,0.14395046,18337 -142678,CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.3793499,6146 -142691,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.50577396,3415 -142734,C=CCn1c(-c2ccoc2)n[nH]c1=S,0,0.13313831,19180 -142746,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1,0,0.046459086,23272 -142749,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)cc1,0,0.23485507,11922 -142765,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.37212077,6359 -142780,COc1ccccc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SCC2,0,0.18402024,15235 -142784,CCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.28239888,9476 -142834,COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,0,0.19970794,14141 -142838,Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.2689216,10098 -142840,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OC)cc2OC)o1,0,0.30764374,8480 -142907,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.09982842,21470 -142911,Cc1csc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)cn12,0,0.20603625,13698 -142918,COc1cccc(-n2ccnc2SCC(=O)N2CCc3ccccc32)c1,0,0.17116693,16219 -142927,COc1cc(C2=NOC(C(=O)NC3CCCCC3)C2)cc(OC)c1OC,0,0.45934254,4243 -142928,CC1CCC(NC(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.059638653,23095 -142966,CCOC(=O)N(c1ccccc1)P1(=S)OCCO1,0,0.2037282,13871 -142978,O=C(O)c1ccccc1C(=O)NCc1ccc(F)cc1,0,0.10768548,20963 -142979,Nc1nnnn1/N=C/c1ccccc1C(F)(F)F,0,0.28301203,9454 -142982,CCc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1,0,0.34671763,7125 -142992,CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1,0,0.2706835,10013 -143001,Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1,1,0.9393007,24 -143025,COc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.28611606,9334 -143027,O=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2,0,0.11041962,20766 -143039,CCc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.24071683,11565 -143061,C=CCSc1ncccc1C(=O)NCc1ccccc1,0,0.13437043,19100 -143071,CCOC(=O)c1[nH]c(C)c(C(=O)NC(C)(C)C)c1C,0,0.30699855,8505 -143073,CCOC(=O)c1sc(=S)n(-c2ccc(F)c(F)c2)c1N,0,0.26282814,10363 -143074,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC(C)C)c(C)c2c1,0,0.25242707,10926 -143096,COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)c1,0,0.12729162,19587 -143100,CCOC(=O)C1C(=O)C=C(N2CCOCC2)CC1c1cccc(OC)c1,0,0.100198634,21447 -143117,COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC,0,0.26157415,10416 -143144,COC(=O)c1cc2ccccc2c(=O)s1,0,0.2252169,12452 -143168,CCN(CC)C(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.11622063,20379 -143188,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)c1ccccc1,0,0.15321332,17597 -143189,COc1ccc(C)c2sc(N3CCCC3)nc12,0,0.48492584,3777 -143208,CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.11043765,20765 -143212,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1,0,0.1899216,14822 -143219,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccc2nsnc12,0,0.03558279,23332 -143237,CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1,0,0.11069895,20748 -143257,Cc1ccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.14523241,18243 -143260,O=C(c1cccc(Cl)c1)N1CCN(C2CCCCCC2)CC1,0,0.21834311,12887 -143285,CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1,0,0.14845416,17991 -143286,COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1,0,0.1775433,15724 -143314,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C,0,0.14013857,18630 -143316,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.19223246,14662 -143331,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cc(OC)ccc2OC)C1=O,0,0.14619042,18174 -143343,CCS(=O)(=O)NCCc1csc(C)n1,0,0.10502863,21139 -143369,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1,0,0.3159436,8178 -143370,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1,0,0.17128976,16211 -143385,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC)cc1,0,0.11983156,20125 -143398,COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N,0,0.38711727,5943 -143401,Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,0,0.18519032,15152 -143403,Cc1ccccc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,0,0.20757206,13592 -143416,COc1cccc(-c2cc(C(=O)N3CCCCC3C)no2)c1,0,0.3504193,7011 -143454,CC(C)C(NS(=O)(=O)c1ccc(Br)s1)C(=O)O,0,0.25229114,10931 -143469,CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21,0,0.14403652,18329 -143475,O=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O,0,0.12177176,19985 -143493,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1OC,0,0.27358237,9865 -143497,COc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.14945629,17915 -143506,O=C(COc1ccccc1O)Nc1ccccc1Cl,0,0.28543746,9355 -143533,CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.4794312,3880 -143547,CCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12,0,0.16347042,16814 -143552,O=C1C2CCCN2C(c2cccnc2)N1c1ccc(Cl)cc1,0,0.20686041,13646 -143555,Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1,0,0.43840986,4703 -143576,COc1cccc(-c2cc(C(=O)Nc3cc(C)on3)no2)c1,0,0.49586725,3575 -143591,Cc1ccc(NC(=O)COc2ccc(/C(N)=N/O)cc2)cc1C,0,0.25629878,10691 -143592,COC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2)c1C(=O)OC,0,0.1589532,17142 -143629,Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N,0,0.12571982,19707 -143655,CC(=O)c1ccccc1OCCCN1CCCCC1,0,0.23333937,12004 -143661,CCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O,0,0.279724,9581 -143682,CC1Cc2ccccc2N1C(=O)CSCC(=O)O,0,0.13069594,19344 -143695,Cc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1,0,0.23446947,11940 -143697,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.16062215,17016 -143726,CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1,0,0.10580219,21080 -143736,CCOC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.1505026,17835 -143741,Cc1nc(C)c(C(=O)Nc2cccc(Cl)c2)o1,0,0.20124793,14030 -143746,CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.20717806,13615 -143795,CNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.08613513,22208 -143817,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(F)c2)cc1Cl,0,0.34724066,7108 -143832,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12,0,0.67072225,1316 -143842,CCC1CCCCN1CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.1769984,15774 -143860,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1cccc(C)c1,0,0.21692397,12987 -143875,CCOC(=O)C1CCCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)C1,1,0.24134573,11530 -143898,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)o1,0,0.44629282,4513 -143902,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1C1CCCC1,0,0.10059809,21419 -143913,CN1C(=O)c2ccccc2C(C(=O)NCCCN2CCCC2=O)C1c1c[nH]c2ccccc12,0,0.40586445,5455 -143923,Cc1cc(O)c(C2(C(F)(F)F)NCCNC2=O)cc1C,0,0.3661239,6539 -143932,CC(=O)Nc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)cc1,0,0.20656228,13658 -143934,Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1C,0,0.104653455,21164 -143942,CCCCC(=O)N=c1sc2cc(S(C)(=O)=O)ccc2n1C,0,0.22655015,12377 -143952,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)ccc1Br,0,0.2324939,12040 -143964,CC(C)(C)C(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21,0,0.21831325,12891 -144010,CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.15587263,17392 -144037,Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21,0,0.16782564,16480 -144038,COCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1,0,0.18908617,14892 -144039,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.19467244,14486 -144050,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c(C)c1,0,0.5927003,2167 -144060,CCC(=O)N1CCc2cc(S(=O)(=O)NCCN3CCCCC3CC)ccc21,0,0.1468477,18124 -144062,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(N(C)C)cc1,0,0.14701527,18110 -144070,COc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,0,0.19860378,14227 -144073,CCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2,0,0.16673696,16552 -144074,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.33894983,7359 -144083,COc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.1425437,18447 -144086,CCCCn1c(N(CCOC(C)=O)C(C)=O)nc2ccccc21,0,0.18373756,15260 -144126,COc1cccc(C2CC(=O)C=C(NCCCN(C)C)C2)c1,0,0.26244465,10382 -144150,Cc1[nH]c(=O)cc2ccccc12,0,0.2408037,11559 -144157,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12524022,19741 -144180,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.103746384,21223 -144194,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.13271731,19213 -144217,COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c(OC)c1,0,0.22095175,12706 -144244,O=c1c2c(nc3c(-c4cccc(Br)c4)c[nH]n13)CCCC2,0,0.53385776,2990 -144301,COc1cccc(OCC(O)CN2CC(C)CC(C)C2)c1,0,0.25717163,10644 -144306,CN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1,0,0.5136346,3293 -144308,CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1,0,0.3119898,8334 -144357,CC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1,0,0.47866032,3891 -144393,CC12CC(NC(=O)N1Cc1ccccc1)c1cc(Cl)ccc1O2,0,0.55939525,2631 -144398,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.1018746,21348 -144414,CCN(CC)CCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.09394518,21810 -144417,Cn1cnnc1SCc1ccccc1Br,0,0.17838368,15650 -144420,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2CC1C,0,0.31862044,8071 -144426,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1ccccc1,0,0.20911083,13508 -144431,COCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.18252704,15357 -144438,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1,0,0.4176985,5187 -144442,CCOC(=O)C1CN(C)CCC1=O,0,0.1610993,16986 -144493,CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.271376,9978 -144504,CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N,0,0.17188182,16165 -144507,CN(Cc1ccccc1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.062981315,23029 -144521,O=C(c1ccco1)N1CCN=C1SCc1c(F)cccc1Cl,0,0.26120356,10436 -144525,COC(=O)C1Cc2c([nH]c3ccccc23)CN1,0,0.25828826,10589 -144548,COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1,0,0.10709139,20997 -144570,COc1ccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)cc1,0,0.29453856,8981 -144609,COc1ccc(N2C(=O)CSC2c2ccncc2)cc1,0,0.23075908,12155 -144643,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.2928546,9057 -144681,O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.15001374,17871 -144689,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c1,0,0.11525135,20440 -144703,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1,0,0.16324015,16827 -144706,CCCC(O)(CCN(C)C)c1ccc(OC)cc1,0,0.35392275,6904 -144714,CCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.6702152,1325 -144735,COc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.7333912,802 -144747,COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.17537323,15872 -144765,COc1ccc(NC(=O)c2c(SC)nsc2SC)cc1,0,0.30235508,8677 -144769,Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1,0,0.102811396,21279 -144785,CCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.10427746,21181 -144808,COc1cc(N2CCOCC2)ncn1,0,0.16671884,16555 -144816,CC(O)CNc1ncnc2nc[nH]c12,0,0.1807838,15476 -144828,COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC,0,0.109643966,20825 -144835,CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.33325338,7554 -144873,COC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1,0,0.3972219,5662 -144881,CC(C)CC(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.16443707,16738 -144892,Cc1cc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)ccc1F,0,0.19892673,14196 -144893,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3CC)c21,0,0.14332375,18388 -144921,O=c1c2ccccc2nc2n1CCC2,0,0.18517563,15154 -144925,CN(C(=O)c1ccc2c(c1)OCO2)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.13062136,19351 -144926,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC)c(OC)c1,0,0.28712207,9295 -144954,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1,0,0.23220089,12065 -144965,COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1,0,0.20523982,13765 -144971,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.15274142,17640 -144981,O=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1,0,0.20580362,13715 -144995,CCN(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.21067141,13413 -144996,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.3255353,7827 -145000,CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O,0,0.27203473,9956 -145009,CCCS(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1,0,0.096429154,21661 -145022,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1,0,0.7227087,885 -145041,CC1=C(C(N)=O)C(c2ccccn2)n2nc(SCc3ccccc3)nc2N1,0,0.21770394,12936 -145048,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,0,0.15458041,17486 -145053,COC(=O)CCN(C)CCC(=O)OC,0,0.13965662,18669 -145060,CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)C)CC1,0,0.22133787,12675 -145081,COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3cc2c1,0,0.85093135,198 -145119,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2,0,0.18020831,15511 -145121,Cc1noc(C)c1S(=O)(=O)NCC(=O)O,0,0.14802109,18034 -145127,COc1cccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)c1,0,0.4474581,4484 -145128,Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21,0,0.21412331,13196 -145134,O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.4857577,3758 -145156,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Br)cc1,0,0.32842907,7719 -145180,CCOc1ccc2c(c1)n(CO)c(=S)n2CO,0,0.2909482,9132 -145190,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.2598048,10508 -145198,COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4C)c3)no2)c1,0,0.67338246,1289 -145203,CC(C)n1ncc(C(N)=O)c1N,0,0.20501232,13779 -145242,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)cc1OC,0,0.27872634,9621 -145245,COc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)NC5CC4(C)Oc4ccccc45)cc3)CC2)c1,0,0.37011015,6410 -145249,CCOC(=O)C1CCCN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,0,0.10577002,21086 -145252,O=C(Nc1nccs1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.23000991,12188 -145264,COc1cc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.46930957,4068 -145282,COc1cccc(CNC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.17814596,15670 -145297,N#Cc1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N,0,0.4560407,4307 -145311,CCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC,0,0.2633311,10340 -145314,COc1ccc(Cl)cc1C(=O)Nn1cnc2ccccc2c1=O,0,0.3077611,8475 -145315,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1ccco1,0,0.27976915,9578 -145325,N#Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.35034338,7016 -145336,COC(=O)c1ccc(NC(=O)CCn2cccc2)cc1,0,0.09978598,21474 -145345,COc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC,0,0.072132275,22782 -145346,Cn1c(C(=O)NCCCN2CCCCC2)cc2sccc21,0,0.20935169,13491 -145396,CC(C(=O)Nc1ccc(C(=O)O)cc1)N1C(=O)c2ccccc2C1=O,0,0.0931811,21846 -145397,CCNS(=O)(=O)c1c(C)cc(N2CCCC2=O)cc1C,0,0.14109686,18561 -145406,CCOC(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21,0,0.40856096,5392 -145421,CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.09415954,21795 -145433,CCN1CCN(CCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1,0,0.18723242,15014 -145437,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C)cc1C,0,0.25048542,11042 -145449,COc1ccccc1N1CCN(CC(O)COc2c(OC)cccc2OC)CC1,0,0.4626648,4181 -145451,COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccccc2F)no1,0,0.2200095,12765 -145458,Cc1ccc(C2C(S(C)(=O)=O)=C(O)C(=O)N2c2ccccc2)cc1,0,0.31664234,8150 -145470,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1,0,0.5643828,2558 -145475,CC(C)CC(NC(=O)C1CCCCC1)C(=O)NCc1ccccn1,0,0.12492932,19758 -145486,CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1,0,0.21879676,12856 -145498,Cc1ccccc1NC(=O)Cn1cccc1,0,0.12719516,19597 -145539,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.11589164,20398 -145556,CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.09157657,21923 -145563,CN=CC1=C(O)c2ccccc2C1=O,1,0.5147969,3281 -145573,O=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.21948394,12801 -145576,C=CCNC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O,0,0.5031341,3465 -145584,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1,0,0.16137071,16962 -145591,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.17200436,16151 -145644,C=CCNC(=O)c1scc2c1CCCC2,0,0.110648304,20754 -145645,COc1ccc(N2C(=O)CCC(C(=O)N3CCOCC3)C2c2ccc(F)cc2)cc1,0,0.11652712,20368 -145650,CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.13947742,18694 -145653,O=C(O)C1CCN(C(=O)c2scc3c2OCCO3)CC1,0,0.08627949,22200 -145683,CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1,0,0.41571787,5240 -145695,CCOc1ccccc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.24400282,11372 -145698,CSC1=NCCN1C(=O)c1c(F)cccc1F,0,0.101717815,21359 -145756,COc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.13831429,18796 -145788,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3)c2C)CC1C,0,0.33474138,7511 -145798,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12,0,0.95651346,13 -145801,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)c1ccccc1,0,0.1198463,20124 -145802,O=C(Oc1ccc(Cl)c2cccnc12)N1CCOCC1,0,0.25803843,10603 -145812,Cc1oc(-c2ccc(Cl)cc2)[n+]([O-])c1C,0,0.5395497,2909 -145817,Cc1ccc(CNC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.15384336,17550 -145820,CCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1,0,0.3301251,7651 -145827,C=CCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.30526593,8569 -145870,COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.47223112,4007 -145871,CCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1,0,0.5179182,3241 -145879,C=CCN1C(=O)CSc2ccc(C(=O)OCC)cc21,0,0.2146207,13159 -145882,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Cl,0,0.16288686,16850 -145904,CC(=O)C1C(c2ccccc2OC(F)F)NC(=O)NC1(O)C(F)(F)F,0,0.13985233,18652 -145915,O=C1CSC(c2cccc(F)c2)N1c1ccccc1F,0,0.28668353,9310 -145982,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.1302562,19378 -146016,COc1cccc(OCC(O)CN2C(C)CCCC2C)c1,0,0.20644963,13666 -146028,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCC(C)CC2)cc1,0,0.12469573,19777 -146035,Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(C)cc3)C2=O)cc1,0,0.20857002,13538 -146128,COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1,0,0.30376947,8618 -146162,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(Cl)c1,0,0.41857108,5161 -146175,CCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.13984078,18653 -146187,Cc1cc(C(=O)O)sc1C,0,0.16505723,16690 -146209,CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.3418389,7272 -146244,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2)CC1,0,0.19881934,14206 -146257,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(C)CCC(C)C)CC2)cc1,0,0.16030525,17039 -146260,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,0,0.11849346,20227 -146265,CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.17971498,15550 -146269,CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C,0,0.093965024,21807 -146275,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1,0,0.36060318,6685 -146280,CC(=O)c1cccc(NC(=O)Nc2cccs2)c1,0,0.27385604,9849 -146281,Cc1cc2ccccc2c(=O)[nH]1,0,0.24417324,11363 -146291,COc1ccccc1N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,0,0.2737782,9854 -146351,Cc1ccc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.365379,6557 -146357,Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccccc21,0,0.10447764,21175 -146377,CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21,0,0.21777496,12933 -146386,COc1ccc(-c2nnc3ccc(SC)nn23)cc1,0,0.1702128,16296 -146388,COC(=O)CC1SC(=O)NC1=Nc1ccc(C)cc1,0,0.2391904,11660 -146396,CCCC(=O)N(c1ccc(OC)cc1)C1C=CS(=O)(=O)C1,0,0.21306449,13264 -146403,Cc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)cc1,0,0.1271996,19595 -146418,CCCN1C2=NCCN2c2cc(C)c(C)cc21,0,0.37412244,6299 -146423,Cc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)o1,0,0.27897418,9613 -146432,Cc1ccc(S(=O)(=O)NCCCCCC(=O)N(C)C)cc1,0,0.19773853,14289 -146449,FC(F)Oc1ccccc1C1CC(c2ccc(Br)s2)Nc2ncnn21,0,0.3677163,6493 -146469,CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.16022205,17045 -146470,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.13309826,19183 -146472,CC(=O)N1CCC(=O)N(C(C)C)c2ccccc21,0,0.16390859,16772 -146477,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)CC(C)C,0,0.23118795,12125 -146485,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C,0,0.12505189,19748 -146488,Cc1nc2nc(C)c(CCC(=O)NC(C)c3ccc4c(c3)OCCO4)c(C)n2n1,0,0.22689874,12361 -146490,CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)c(OC)c3OC)no2)cc1,0,0.41795152,5181 -146495,COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1C,0,0.09438043,21781 -146497,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.29083508,9138 -146537,CC1CCCC(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1C,0,0.15690169,17301 -146538,COc1ccc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc1,0,0.2589811,10562 -146543,CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3,0,0.16207097,16915 -146552,Cn1c(=O)cc(OCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.09066219,21980 -146575,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21,0,0.25093752,11021 -146601,COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1OC,0,0.26944548,10074 -146603,Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1,0,0.6366373,1658 -146616,COc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.23982735,11624 -146626,Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.19076565,14766 -146634,CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1,0,0.10807392,20938 -146679,CCOC(=O)C1CCCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1,0,0.040199224,23316 -146694,COCCN1Cc2cccc(C(=O)Nc3c(C)cc(C)cc3C)c2C1=O,0,0.21796662,12915 -146695,COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.37185413,6364 -146730,COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1,0,0.26697823,10171 -146751,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1F,0,0.11707501,20328 -146752,CCN=C1SC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N1CC,0,0.18980174,14831 -146755,Cc1ccc(CN2C(=O)CCC2C(=O)NC(C)C)cc1,0,0.10051819,21425 -146792,O=C(O)c1cccnc1-c1ncccc1C(=O)O,0,0.13788697,18839 -146832,CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(F)cc1,0,0.4508896,4406 -146859,Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)c1,0,0.3782973,6179 -146868,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.117186286,20319 -146883,CCOC(=O)c1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1,0,0.6174344,1864 -146884,CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.20176639,13986 -146889,N#Cc1ccccc1NCc1ccccc1,0,0.41325274,5295 -146892,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.17210221,16142 -146906,COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1OC,0,0.25374404,10847 -146912,CCCN1Cc2cccc(C(=O)NCCCOC(C)C)c2C1=O,0,0.08863879,22086 -146943,O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12,0,0.26138845,10424 -147005,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1,0,0.407297,5425 -147010,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1,0,0.07116961,22812 -147013,CCc1noc(C)c1C(=O)N1CC(C)OC(C)C1,0,0.1503773,17847 -147054,CCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC,0,0.12743337,19580 -147065,COc1ccc(OC)c(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c1,0,0.51323456,3298 -147076,O=C(CCn1cccc1)NCc1ccccc1,0,0.15017486,17860 -147079,COc1ccc2oc(=O)c(-c3nnc(NCc4ccco4)s3)cc2c1,1,0.7233651,877 -147082,COc1cc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O,0,0.33558035,7480 -147083,Cc1c(C(C)O)nnn1-c1nonc1N,0,0.31493783,8217 -147095,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCCOC(C)C,0,0.12163687,19996 -147122,Cc1ccc(Cl)cc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O,0,0.3374106,7416 -147128,CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3039875,8608 -147129,CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(CCO)CC3)c2c1,0,0.6990747,1086 -147136,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1,0,0.3732052,6327 -147152,CC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2,0,0.23111098,12128 -147155,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C,0,0.61200804,1917 -147159,CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.21196176,13336 -147181,Cc1ccc(-n2ncc(C(=O)O)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.09153501,21926 -147200,C=CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.16482379,16710 -147209,CCOc1ccc(N2Cc3ncccc3C2=O)cc1,0,0.4029545,5520 -147235,CC(NC(=O)c1ccc(N(C)C)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.107280575,20985 -147269,Cc1cccc(NC(=O)Cn2c(=O)n3nc(CCn4nc(C)cc4C)nc3c3ccccc32)c1,0,0.65062296,1511 -147279,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1,0,0.6032535,2030 -147285,Cc1ccc(C)c(CN2CCNC2=O)c1,0,0.16306135,16842 -147300,Cc1csc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)n1,0,0.31440115,8232 -147311,COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1,0,0.435265,4776 -147313,COc1ccc(C(=O)NC(C)c2nc3ccccc3n2C)cc1OC,0,0.2969213,8889 -147360,CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1,0,0.11808267,20256 -147372,COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1Cl,0,0.3010217,8728 -147379,CCCC(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.14781474,18055 -147385,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.23552544,11889 -147426,CCOC(=O)N1CCN(C(=O)CSCC(=O)N=c2sc3cc(OC)ccc3n2C)CC1,0,0.12221738,19955 -147439,CCOC(=O)c1ccc2nc3c(cc2c1)CCS3,0,0.5849449,2264 -147458,CN(C)c1nccc(Nc2ccccc2)c1C#N,0,0.33177522,7589 -147509,CCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccccc1OC,0,0.13515799,19045 -147530,COc1ccccc1NC(=O)CSc1nc2ccccc2n1C(C)=O,0,0.23603132,11854 -147537,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O,0,0.21647377,13027 -147558,Cc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12,0,0.16882195,16392 -147568,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1,0,0.1729976,16068 -147569,COc1ccc(-c2noc(CCC(=O)Nc3nc4ccccc4s3)n2)cc1,0,0.30350888,8629 -147587,CCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O,0,0.16380534,16786 -147593,Cn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21,0,0.2855702,9352 -147597,COc1ccc(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1OC,0,0.4843799,3790 -147620,O=C(O)CCC(=O)C(=O)O,0,0.13721713,18893 -147627,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,0,0.49431905,3606 -147656,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccnc3)no2)cc1,0,0.16737026,16512 -147665,CCN(CC)S(=O)(=O)c1cc(C(=O)n2cccn2)c(Cl)cc1Cl,0,0.2707683,10009 -147689,CCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1,0,0.08940641,22047 -147723,Cc1cc(C)c(S(=O)(=O)Nc2ccc[nH]c2=O)c(C)c1,0,0.2833261,9441 -147756,Cc1occc1C(=O)N1CCN(S(C)(=O)=O)CC1,0,0.09149336,21930 -147772,CCCOc1c(Br)cc(C(=O)NCC)cc1OC,0,0.3211939,7965 -147801,COc1ccccc1NC(=O)NC(N)=O,0,0.12524149,19740 -147811,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.07637662,22647 -147817,C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)nnc1SCC(N)=O,0,0.16185081,16931 -147818,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1,0,0.3176292,8110 -147827,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1,0,0.25408915,10824 -147833,COc1ccc(C(=O)N2CCOCC2)cc1Br,0,0.11493284,20467 -147846,Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1OCC(N)=O,0,0.14602049,18186 -147862,OCc1nc2ccccc2n1CCCOc1ccc(Br)cc1,0,0.52605593,3123 -147871,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1,0,0.16141272,16958 -147875,COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C,0,0.6403761,1629 -147879,COc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.16092594,16994 -147882,O=C(c1ccncc1)c1ccc(Br)cc1,0,0.24850416,11137 -147901,COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.23035972,12172 -147914,Cn1c(=O)c2[nH]c(Nc3ccccc3)nc2n(C)c1=O,0,0.29424003,8994 -147927,CCSc1nnc(NC(=O)c2cccnc2)s1,0,0.17687547,15781 -147932,CCC(C)c1ccccc1NC(=O)c1cccnc1,0,0.16439036,16740 -147940,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.29311734,9050 -147980,Cc1ccc(CSc2nnc(-c3cccs3)n2C)cc1,0,0.2281503,12291 -147993,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.16770269,16487 -147999,Cc1ccccc1OCCn1c(=O)oc2ccccc21,0,0.4361132,4753 -148014,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1,0,0.28034756,9552 -148048,O=C(NCCN1CCOCC1)c1cc2ccccc2[nH]1,0,0.17934869,15575 -148063,O=C(COc1ccccc1)Nc1cccc2nsnc12,0,0.3114805,8362 -148077,COc1cc(C(=O)NCc2ccco2)cc(OC)c1OC,0,0.24289387,11437 -148086,COc1cc2nc(-c3cccs3)oc(=O)c2cc1OC,0,0.5486405,2780 -148123,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1C,0,0.5831086,2292 -148131,CCOC(=O)c1ccc(N=C2NC(=O)CS2)cc1,0,0.24963427,11089 -148140,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1,0,0.09840976,21552 -148147,COc1cc(C(=O)O)cc(Br)c1OC1CCCC1,0,0.16633092,16590 -148150,COc1ccc(NC(=O)c2c(OC)cccc2OC)c(OC)c1,0,0.40230227,5539 -148152,c1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.4443128,4556 -148173,COC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1,0,0.12208665,19965 -148185,O=C(O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.114490785,20491 -148202,CCOC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)o1,0,0.16847315,16433 -148204,COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.16053961,17022 -148286,Cc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.102145925,21329 -148292,O=C(O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.117595576,20292 -148312,CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1,0,0.43137783,4866 -148318,COc1ccc(Cl)c(N2CCN(CCCNC(=O)Nc3ccc(C)cc3)CC2)c1,0,0.35547534,6861 -148339,CCOC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.09058994,21983 -148341,C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1,0,0.10900466,20876 -148350,COC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Cl,0,0.18692468,15033 -148363,C=CCOc1ccc(Cl)cc1C(=O)O,0,0.18273543,15336 -148366,CCN(CC(=O)NC)S(=O)(=O)c1ccc(C)cc1,0,0.12829635,19508 -148375,O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1,0,0.29281467,9061 -148376,CN(C)S(=O)(=O)Nc1ccccc1C(N)=O,0,0.14813492,18019 -148377,O=c1[nH]cnc2sc3c(c12)CCCC3,0,0.3693959,6431 -148378,CCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.3853369,5996 -148380,COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.2498434,11075 -148427,O=C(Nc1ccccc1C(F)(F)F)N1CCCCCC1,0,0.18474425,15187 -148451,CC(C)C(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.2195515,12798 -148459,CCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.17447865,15942 -148517,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccccn1,0,0.21465941,13152 -148536,COC(=O)Oc1c(Br)c(=O)oc2ccccc12,0,0.32368585,7885 -148553,COc1cc(CN(C(=O)c2ccco2)c2ccc(C)cc2)ccc1O,0,0.6410445,1622 -148558,COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.18555002,15127 -148560,CCCCC(SCC(=O)Nc1ccccc1)C(=O)O,0,0.15387131,17546 -148580,Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.2117271,13354 -148611,CC1Cn2c(CCc3ccccc3)nnc2S1,0,0.15725577,17269 -148632,CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.32645378,7784 -148644,COc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1,0,0.8298222,270 -148652,CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.15937923,17117 -148664,COc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.1743904,15947 -148688,COC(=O)c1ccccc1OC(=O)c1ccc(Br)o1,0,0.22252078,12608 -148699,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,0,0.3648488,6569 -148718,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.13958606,18680 -148732,CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.14976086,17886 -148781,COc1ccc(C(C)(C)C)cc1NC(=O)c1c(C)noc1C,0,0.44926968,4444 -148787,O=C(O)CCC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.13992077,18644 -148829,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cccc2)cc1,0,0.49833095,3535 -148847,CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1,0,0.2929365,9056 -148867,CCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1,0,0.2658617,10227 -148878,Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1,0,0.21650949,13025 -148880,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1,0,0.17875965,15625 -148895,O=C(CCC1COc2ccccc2O1)Nc1ccccn1,0,0.14554505,18220 -148905,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,0,0.19273937,14628 -148915,CCOc1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1OCC,0,0.28609315,9336 -148918,C=COCCNC(=O)Nc1ccc(Cl)cc1Cl,0,0.17375308,16007 -148940,COCC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.20316942,13903 -148957,COCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.17525803,15881 -148972,CC(C)(C)NC(=O)CSc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.1903472,14792 -148974,CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1,0,0.2092219,13498 -148978,CCOC(=O)c1c(C)nc2cc(C)ccn12,0,0.21002913,13451 -148998,Cc1cc(Cl)ccc1OCC(=O)N1CC(C)CC(C)C1,0,0.24483176,11326 -149002,CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.042967953,23300 -149016,COc1ccccc1C1C(C(N)=O)=C(C)Nc2ncnn21,0,0.17748567,15732 -149018,O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.2651814,10257 -149025,CC(=O)Nc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1,0,0.1729558,16073 -149035,O=C(NCc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,0,0.45936477,4242 -149036,CCSc1nc(C)c(CC)c(C)c1C(N)=O,0,0.25379768,10844 -149060,COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1,0,0.21707307,12978 -149069,CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1,0,0.2750056,9805 -149082,Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(C)c1,0,0.28239208,9477 -149104,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1,0,0.11702032,20330 -149107,COc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.22500336,12463 -149112,CCOCCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.20047227,14089 -149120,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC#N,0,0.5144203,3284 -149138,Cn1c(=O)n(Cc2ccccc2F)c2ccccc21,0,0.3867913,5952 -149160,Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1,0,0.21924719,12824 -149176,CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.35210454,6960 -149190,O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19611879,14399 -149196,CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F,0,0.18016666,15514 -149205,COc1cccc(N2C(=O)N(c3ccccc3Cl)C3CS(=O)(=O)CC32)c1,0,0.28628904,9327 -149206,Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.5238856,3154 -149232,CC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2,0,0.11816299,20252 -149243,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1C,0,0.1655463,16662 -149248,COc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,0,0.43082547,4877 -149310,CC(NC(=O)CSc1nnc(Cc2ccccc2)o1)c1ccccc1,0,0.138712,18768 -149311,COc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1OC,0,0.42459166,5030 -149325,CCn1nc(C)c(NC(=O)c2cc(Br)ccc2Cl)c1C,0,0.3746319,6285 -149351,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.27785876,9668 -149356,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O,0,0.26762864,10148 -149366,Cc1cc(C)c(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1,0,0.51858926,3233 -149380,CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.13038817,19371 -149384,Cc1ccc(Nc2nnns2)cc1C,0,0.19464092,14490 -149416,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,0,0.15398441,17537 -149440,CCOC(=O)c1cc(C)n(CCc2ccccc2)c1C,0,0.30410025,8606 -149454,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC,0,0.21661186,13020 -149457,COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.08349583,22339 -149464,COCCn1c(-c2ccccc2F)n[nH]c1=S,0,0.18052483,15494 -149484,CC(C)NC(=O)c1nc2ccccc2s1,0,0.29401872,9002 -149492,CCCC(=O)Nc1ccccc1NC(C)=O,0,0.16248651,16882 -149503,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.10219045,21322 -149508,COCCCNC(=O)c1ccccc1NS(C)(=O)=O,0,0.16272663,16863 -149523,CCOC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.3386291,7373 -149528,COc1ccc(CNC(=O)NC2CCCCC2)cc1,1,0.21142052,13373 -149531,CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(CC)cc2)C(C)C)CC1,0,0.17751308,15730 -149546,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC)c1,0,0.28833532,9246 -149567,COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccn4)CC3)n2)cc1,0,0.57445794,2415 -149572,CCN=C1SCC(=O)N1c1ccc(OC)cc1,0,0.27176777,9964 -149595,CCOCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.12770517,19554 -149599,Cc1cc(C)nc(N2C(=O)CC(C(C)c3ccccc3)C2=O)n1,0,0.29424247,8993 -149601,CN(C1CCCCC1)S(=O)(=O)c1ccccc1,0,0.16769525,16488 -149624,C=CCc1ccccc1OCCn1ccnc1,0,0.122838676,19913 -149632,CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1,0,0.20801522,13567 -149636,CCCCNc1cc(C)oc(=O)c1C(C)=O,0,0.1565497,17333 -149640,CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O,0,0.66749084,1353 -149643,COCCN1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.44811332,4472 -149673,COc1cc(OC)c(-c2nnc(-c3ccc(OC)c(OC)c3OC)o2)cc1OC,0,0.7060195,1025 -149675,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.31912312,8051 -149685,COc1ccc(N(C(C)=O)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.21507148,13120 -149694,COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC,0,0.19330472,14580 -149705,C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.13748397,18873 -149780,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)c1,0,0.30124912,8720 -149795,CCOC(=O)C(Cc1cc(C(C)=O)ccc1OCC)C(=O)OCC,0,0.18510163,15163 -149799,Cc1cccc(OCCCn2ccnc2)c1,0,0.22118072,12687 -149800,NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.11074214,20743 -149812,O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.14514542,18252 -149849,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(=O)O,0,0.12653325,19657 -149885,CCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.20704801,13629 -149886,Cc1cc(C)c(OCC(=O)Nc2nnn(C)n2)c(Br)c1,0,0.15535812,17427 -149891,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccn1,0,0.104609944,21165 -149900,Nn1c(COc2ccccc2)nnc1SC(F)F,0,0.15886946,17147 -149929,COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2,1,0.23562108,11881 -149933,NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.13502647,19050 -149949,O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1,1,0.81937844,309 -149956,COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br,0,0.28706414,9298 -149974,Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c(=O)[nH]2)cc1,0,0.092447236,21879 -149990,CCOc1cc(C(=O)NCC2CCCO2)cc(OCC)c1OCC,0,0.19515285,14455 -149993,CCOC(=O)c1ccc(NC(=O)CC2COc3ccccc3O2)cc1,0,0.2141812,13189 -150002,CCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,0,0.23240368,12044 -150008,O=C(CCCOc1ccc(Cl)cc1)N1CCOCC1,0,0.10475982,21158 -150009,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.27502438,9803 -150022,Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1,1,0.6487341,1531 -150028,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C)c1,0,0.15220644,17691 -150049,O=C(COc1ccc(Br)cc1CO)Nc1ccccc1F,0,0.23674874,11819 -150073,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12063614,20078 -150095,CCOC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.052496135,23201 -150115,COc1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.12027856,20099 -150127,CC(C)=CC(=O)Nc1ccccc1Br,0,0.32327402,7896 -150143,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccnc1,0,0.31360984,8269 -150148,CCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.12147081,20013 -150168,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20765702,13585 -150172,Cc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,0,0.34115753,7289 -150186,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1,0,0.1857751,15110 -150193,CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.35929456,6730 -150214,COc1ccccc1CNC(=O)c1ccoc1C,0,0.11739519,20303 -150220,CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1,0,0.20242491,13940 -150223,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1,0,0.11584401,20399 -150229,CCCN(CCC)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.20917845,13504 -150238,CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.22895147,12238 -150255,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1,0,0.7261134,856 -150268,C=CCn1c(SCC(N)=O)nc(C)cc1=O,0,0.15261678,17657 -150283,COc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.25092688,11022 -150304,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.12785971,19541 -150305,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.21561033,13084 -150321,COc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.26398122,10311 -150374,O=C(NCCc1ccncc1)Nc1ccc(Cl)cc1,0,0.13549629,19015 -150382,CCCNC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.18303993,15309 -150390,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,0,0.3057636,8552 -150408,COc1cc(S(=O)(=O)N(C)C)ccc1F,0,0.17496283,15902 -150412,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,0,0.14700834,18112 -150414,CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.20262444,13931 -150432,N#CCCCSc1nnnn1-c1cccc(Cl)c1,0,0.2460504,11261 -150436,Fc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.39607802,5693 -150446,CC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.19570541,14426 -150466,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1,0,0.1503826,17846 -150470,COCCSc1ccccc1C(=O)NCc1ccco1,0,0.18383613,15249 -150489,COC(=O)c1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.15551066,17417 -150504,CS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.14445819,18296 -150533,O=C(O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.24150537,11521 -150536,COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.43920755,4685 -150538,CCC(CC)C(=O)Nc1cc(C)cc(C)c1,0,0.19981241,14135 -150539,CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.2556684,10733 -150544,CN(c1ccc(C(=O)NCc2ccncc2)cc1)S(C)(=O)=O,0,0.094900034,21759 -150575,CCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC,0,0.33738863,7417 -150576,CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.27325168,9887 -150581,COc1cccc(NC(=O)C2CC(=O)N=C(N)S2)c1,0,0.093113236,21851 -150589,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccco1,0,0.15383331,17552 -150603,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O,0,0.14592497,18192 -150609,NC(=O)C1(c2ccccc2)CCOCC1,0,0.14920379,17935 -150627,COC(=O)Nc1nc2c(s1)CCCC2,0,0.30185354,8698 -150648,N#CCCSCc1ccc2oc(C(=O)O)cc2c1,0,0.19108276,14748 -150690,CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.28703776,9299 -150720,NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.16621959,16602 -150754,COc1cc(OC)c(C2=NOC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl,0,0.726436,853 -150808,COc1ccccc1NC(=O)c1ccc(C)s1,0,0.26446882,10292 -150846,Cc1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.15263559,17655 -150870,Cc1cc(NC(=O)Cc2cccs2)no1,0,0.13683511,18918 -150872,CC(=O)Nc1cccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2)c1,0,0.13935032,18703 -150883,Cc1cc(C)c(C)c(OCC(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.33788466,7403 -150884,CCOC(=O)C1CCc2sc(N)c(C#N)c21,0,0.2817904,9501 -150926,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1,0,0.33167192,7593 -150945,Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.23683725,11812 -150965,CN(CCc1ccccn1)Cc1ccc(Cl)cc1,0,0.25457367,10796 -150972,CS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.13291772,19200 -150993,COC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O,0,0.11119991,20700 -151001,Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1,0,0.47105893,4032 -151006,Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1,0,0.17011316,16302 -151019,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2nsnc12,0,0.21229337,13317 -151034,CC1CCc2nc(NC(=O)c3ccco3)sc2C1,0,0.3709194,6389 -151041,CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1,0,0.48729965,3731 -151083,C=CCn1c(N)c(C(=O)NC2CCCCC2)sc1=S,0,0.22229008,12625 -151088,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.13123658,19307 -151091,CCOC(=O)c1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.15113334,17776 -151093,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,0,0.621218,1832 -151120,CCc1c(O)nc(SCC(N)=O)n(-c2ccccc2F)c1=O,0,0.18358092,15270 -151123,CCCCc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)s1,0,0.22180226,12648 -151176,Cc1c(F)cccc1NC(=O)CCC(=O)O,0,0.09957613,21487 -151190,Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.15882814,17148 -151200,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)no1,0,0.30148387,8710 -151203,Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1,0,0.2226363,12601 -151208,CCC(COC(=O)Nc1cccc(C)c1C)NC(=O)OCC(C)C,0,0.2051786,13771 -151231,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(Cl)cc2)n(C)c1=O,0,0.3179881,8090 -151241,CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.11695459,20335 -151265,Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2,1,0.44249827,4601 -151268,Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1,0,0.19883606,14204 -151269,COc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C(C)C)cc1,0,0.49324235,3621 -151272,O=C(c1ccccc1F)N1CCN(c2ccccc2)CC1,0,0.20672403,13649 -151285,CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(C)cc3)n2)nc1N,1,0.73485863,790 -151286,Cc1onc(-c2ccccc2)c1C(=O)NCC1CCCO1,0,0.20550294,13735 -151294,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.14641532,18153 -151318,COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1,0,0.10922999,20859 -151321,CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.5707095,2470 -151328,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1C(O)c1ccccc1,0,0.29314148,9048 -151349,Cc1csc(NC(=O)c2ccoc2C)n1,0,0.2229595,12572 -151369,CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1,0,0.13269791,19215 -151387,Cc1ccccc1Cn1nc(C)c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)c1C,0,0.27734292,9691 -151403,CC(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.21354118,13233 -151411,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1,0,0.16199054,16920 -151413,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)no1,0,0.16258448,16873 -151427,COC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)N(C)C)c1C,0,0.23488717,11920 -151440,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,0,0.21832047,12889 -151441,CCOC(=O)C1=C(Nc2ccccc2)OCC1=O,0,0.22359075,12543 -151442,COc1ccc(N=C2SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1,0,0.29755253,8868 -151447,COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.24861255,11131 -151449,Cc1ccc(SCC(=O)NCc2ccco2)cc1,0,0.18755399,14985 -151500,CCOCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.1165489,20367 -151527,Cn1nc(C(=O)N2CCOCC2)c2ccccc2c1=O,0,0.062778205,23034 -151536,Cc1ccc(SC(C)C(=O)N2CCCC2)cc1,0,0.17027599,16291 -151549,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.1131598,20569 -151579,CC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1,0,0.21126594,13378 -151580,CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nnnc2N1,0,0.24731849,11204 -151598,CCC(CC)NCc1ccc(OC)cc1OC,0,0.25280628,10894 -151599,CC(NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCO1,0,0.1662402,16599 -151619,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17294504,16074 -151633,CCOC(=O)c1cnc2nc(NCc3ccc(OC)c(OC)c3)[nH]n2c1=O,0,0.15229428,17685 -151637,CC1(C(=O)O)CCC(C(=O)Nc2ccccc2)C1(C)C,0,0.16425036,16748 -151640,O=C(Nc1ccc(O)cc1C(=O)O)c1cccc(Br)c1,0,0.18007503,15520 -151641,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1,0,0.1853505,15141 -151667,CC(CCc1ccccc1)NC(=O)c1ccncc1,0,0.16199033,16922 -151691,CCn1nccc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.4001099,5595 -151703,Clc1cc(Br)ccc1OCCn1ccnc1,0,0.3017682,8700 -151705,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.124773316,19772 -151706,CCCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.18332627,15285 -151754,COc1nc(C)ccc1-c1noc(-c2ccncc2)n1,0,0.3039251,8611 -151791,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1Cl)c1ccco1,0,0.18850315,14925 -151794,CCCOc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.50661737,3404 -151797,O=C(c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.13479143,19069 -151821,COC(=O)c1sc(NC(=O)c2cnccn2)c(C(=O)OC)c1C,0,0.29485148,8972 -151834,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.19359814,14560 -151843,CC(C)(C)c1cc(CN2CCN(CCO)CC2)cc(C(C)(C)C)c1O,0,0.44451278,4551 -151897,C=CCN(CC=C)C(=O)Cc1ccc(F)cc1,0,0.36047456,6690 -151900,CCOCC(=O)Nc1nnc(COCC)s1,0,0.12920006,19446 -151905,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.17779489,15701 -151941,CCc1c(C)c2ccc(OCC(=O)OC(C)C)c(C)c2oc1=O,0,0.26723942,10160 -151947,CCn1c(SCCOc2ccc(OC)cc2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.2827747,9460 -151966,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)c1,0,0.15244143,17669 -151971,Cc1cccc2sc(NC(=O)C3CCCO3)nc12,0,0.3685304,6465 -151973,Cc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1,0,0.45241204,4372 -151974,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1,0,0.07427372,22712 -151983,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.1810359,15458 -152022,COCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.17373693,16012 -152025,COC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13341081,19163 -152029,COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1,0,0.16343042,16817 -152037,O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCO1,0,0.12217401,19961 -152040,C=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.3086067,8445 -152041,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.17754753,15723 -152068,O=C(NCc1ccccn1)c1ccccc1Cl,0,0.11964716,20142 -152077,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1,0,0.18009712,15518 -152080,O=C(COc1ccccc1)N1CCc2ccccc2C1,0,0.18572874,15117 -152089,CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.1636738,16797 -152098,CS(=O)(=O)CCC(C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,0,0.21709687,12976 -152109,Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.09007552,22013 -152118,COC(=O)c1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.18731776,15005 -152137,CCCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.32997352,7654 -152162,O=C(NCc1ccccc1)C1CC2CCCC(C1)C2=O,0,0.1332889,19170 -152207,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCC2)cc1,0,0.13663624,18937 -152227,COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.092150375,21899 -152240,O=C(Nc1nncs1)Oc1ccccc1,0,0.19509977,14458 -152241,CCOc1ccc(C(=O)NCC(C)CN(C)C)cc1OCC,0,0.15577546,17400 -152244,CC(C)(CO)NCc1ccccc1OCC(=O)Nc1ccccc1,0,0.2746944,9822 -152250,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1,0,0.24141502,11525 -152252,CC(=O)Nc1ccc(Oc2nc(C)cc(C)n2)cc1,0,0.31644878,8160 -152259,CCC(c1nc2ccccc2c(=O)n1CCCn1ccnc1)N1C(=O)c2ccccc2C1=O,0,0.46692187,4118 -152260,CN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.11161613,20673 -152274,Fc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1,0,0.22772418,12316 -152281,COc1cccc2cc(C(=O)n3ccc(C)n3)c(=O)oc12,0,0.17146394,16197 -152284,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.15241411,17672 -152290,CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12,0,0.36748165,6500 -152293,CCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(C)cc2)cc1,0,0.2094931,13484 -152315,CCCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1,0,0.38870355,5892 -152321,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,0,0.16818312,16452 -152327,Cc1ccccc1C(=O)Nc1cccc(N)c1,0,0.30356568,8625 -152333,Cc1ccc(CCSCC(=O)O)cn1,0,0.148574,17979 -152338,COCC(=O)Nc1nc2ccc(C)cc2s1,0,0.3004236,8753 -152346,CCOC(=O)N1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,0,0.11623176,20377 -152354,CCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1,0,0.22073871,12716 -152390,O=C(O)CCSc1nnc(-c2ccncc2)n1-c1ccccc1,0,0.11083505,20737 -152414,CC(NC(=O)Nc1ccc(F)cc1F)c1ccncc1,0,0.15288472,17626 -152416,COc1ccccc1C(=O)NCCCN1CCCC1=O,0,0.10339678,21240 -152420,Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C,0,0.30818552,8460 -152444,O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.08682454,22177 -152446,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.11185517,20654 -152460,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCCO3,1,0.5805015,2326 -152471,Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C#N)cc4F)c3)nc2c1,0,0.7539162,674 -152475,COc1cccc(NC(=O)Nc2cc(C)ccc2F)c1,0,0.2406338,11570 -152476,COc1ccc(OC)c(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.20210132,13964 -152503,O=C(O)C1CC=CCC1C(=O)Nc1ccc(F)c(F)c1,0,0.07164873,22795 -152512,O=C(COc1ccccc1Cl)NCc1ccco1,0,0.20534581,13754 -152545,CCOCC(=O)N1CCCC(C(=O)OCC)C1,0,0.07234118,22775 -152554,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C3CCS(=O)(=O)C3)c2)CC1,0,0.16533612,16677 -152561,CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.39161244,5820 -152563,Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1,0,0.17734142,15748 -152574,O=C(c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.18975478,14836 -152581,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1,0,0.2774636,9684 -152606,CC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1,0,0.27041057,10032 -152612,CCOC(=O)C1CCCN(Cc2ccccc2F)C1,0,0.14674465,18130 -152633,Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1,0,0.8056148,377 -152637,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccco1,0,0.10572147,21091 -152671,O=c1c2ccccc2nc(-c2ccccc2)n1CCCn1ccnc1,0,0.45377126,4347 -152681,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.20837286,13544 -152684,COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1,0,0.66159576,1402 -152691,O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.19300683,14605 -152732,CCOc1ccccc1N/C=C/C(=O)C(C)(C)C,0,0.53020763,3050 -152736,C/C(=C1/SC(N2CC(C)OC(C)C2)=NC1=O)c1ccccc1,0,0.20470248,13805 -152740,CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N,0,0.7140778,952 -152748,Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1,0,0.18157324,15421 -152752,CCOC(=O)c1c(C)n(C)c2cc(OCCN(CC)CC)ccc12,0,0.3533292,6924 -152758,Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-],0,0.2513751,10986 -152806,Cc1cc(N2CCCC2=O)cc(C)c1S(N)(=O)=O,0,0.20047338,14088 -152812,COCC(C)NC(=O)c1ccccc1OC(C)=O,0,0.1961932,14394 -152819,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.2150804,13118 -152839,CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1,0,0.3675029,6499 -152841,O=C1c2ccccc2C(=O)N1CCCOc1ccccc1,0,0.4074172,5421 -152845,COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCCC1,0,0.33778384,7407 -152848,CCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.10243383,21305 -152866,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,1,0.8187526,312 -152871,Nc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1,0,0.502011,3479 -152873,O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)o1,0,0.23680426,11813 -152878,O=C(c1ccc(Cl)s1)N1CCc2ccccc21,0,0.34897593,7060 -152901,CC(=O)Nc1ccccc1NC(=O)CC(C)(C)C,0,0.12838003,19500 -152935,COc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,0,0.14957362,17900 -152938,Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)c(C)o1,0,0.76391286,603 -152971,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.39083168,5836 -152983,O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.38429615,6023 -152988,O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1,0,0.5451571,2822 -152997,COCCSc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.14978875,17884 -152999,O=C(O)CSCc1ccc(Cl)cc1,0,0.21743493,12953 -153007,COc1cc(CSc2nnnn2-c2ccc(C)cc2)cc(OC)c1OC,0,0.43568286,4761 -153010,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)cc1,0,0.2353581,11895 -153015,Cc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.18620706,15079 -153033,CN(c1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.14597651,18189 -153035,COc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.15112896,17777 -153044,O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCOCC1,0,0.1024797,21303 -153050,CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.11576873,20402 -153064,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)o2)c2ccccc21,0,0.22112,12689 -153084,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(F)cccc1Cl,0,0.13212106,19250 -153090,Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1,0,0.38441306,6021 -153102,CCCCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.174789,15919 -153113,O=C(CN1CCOCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.23774564,11752 -153129,C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O,0,0.11825151,20244 -153180,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.11749619,20297 -153186,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.15500383,17453 -153235,COCC(=O)Nc1ccc(C)c(Cl)c1,0,0.18748471,14992 -153255,Cc1cnc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)s1,0,0.35072476,6998 -153256,CC(O)CCC(=O)NCCNC(=O)CCC(C)O,0,0.09005894,22014 -153260,CC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.2181309,12903 -153268,CCOC(=O)Cc1csc(NC(=O)c2ccoc2C)n1,0,0.13945751,18696 -153269,CCCOc1cc(C)c(S(=O)(=O)NCCOC)cc1C,0,0.371097,6385 -153382,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1O,0,0.25650758,10684 -153384,COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1,1,0.38089335,6105 -153420,CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.15867457,17160 -153451,Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1C,0,0.25268316,10907 -153464,CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.25002098,11065 -153466,CCOc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.25209898,10945 -153473,COc1cccc(CNc2cccc3cccnc23)c1O,0,0.7545251,670 -153479,CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1=O,0,0.09570475,21704 -153495,COCc1nc2ccccc2n1Cc1ccc(Br)cc1,0,0.5741518,2424 -153501,CN(C)c1cccc(C(=O)NC2CCCCCC2)c1,0,0.15228651,17686 -153517,CC(C)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.30539253,8566 -153532,COC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1,0,0.104058966,21198 -153537,Cc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1,0,0.31876144,8064 -153542,CCOC(=O)Cc1csc(NC(=O)c2cccc(OC)c2)n1,0,0.15190196,17714 -153543,O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccccc2)n1,0,0.23585273,11864 -153545,CCS(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.17350006,16032 -153548,CC(C)=CCC/C(C)=C/CN(CC(C)O)CC(C)O,0,0.54397076,2836 -153578,COC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2ccc(Cl)cc21,0,0.2589429,10567 -153579,COc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl,0,0.43220985,4844 -153583,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)nc(OC)n1,0,0.2873659,9290 -153624,O=C(c1ccco1)N1CCN(Cc2cccc(F)c2)CC1,0,0.18450181,15205 -153638,CCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1,0,0.36972547,6422 -153668,OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,0,0.31778476,8103 -153671,O=C(Nc1ccon1)c1cccc(Cl)c1,0,0.21708237,12977 -153682,Cc1ccccc1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.22780477,12311 -153716,CCCc1nnc(SCc2ccc(OC)cc2)n1N,0,0.18179464,15407 -153721,CCCCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S,0,0.37732583,6205 -153733,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.21296583,13268 -153738,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1OC,0,0.2064449,13667 -153796,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(C)C,0,0.18236957,15371 -153801,COc1ccc(CN2CCOCC2)c(C)c1C,0,0.25261375,10910 -153804,COc1cccc(NC(=O)c2ccccc2NS(C)(=O)=O)c1,0,0.24196692,11488 -153808,CCN1C(=O)CC(N2CCC(C(=O)OC)CC2)C1=O,0,0.09543328,21722 -153834,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1,0,0.24443436,11353 -153853,COc1cc(NC(=O)Cc2ccccc2OC)cc(OC)c1,0,0.25479713,10785 -153859,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.3801843,6123 -153865,Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1,0,0.35962433,6716 -153869,Cc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccn3)CC2)n1,0,0.45244572,4371 -153876,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1,0,0.07340253,22740 -153881,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1,0,0.2728237,9910 -153894,Cc1ccc(C)n1NC(=O)c1ccccc1Cl,0,0.29276073,9062 -153898,Cc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.42432705,5041 -153905,CN1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.33139437,7601 -153920,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.09554027,21714 -153921,O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1,0,0.15168655,17737 -153950,COc1ccc(Cc2nc(-c3ccccc3)no2)cc1,0,0.29703075,8888 -153968,NC(=O)c1ccccc1OCC(=O)NS(=O)(=O)c1ccccc1,0,0.101421036,21372 -153969,COc1ccc(CNc2n[nH]c(NCc3ccc(OC)c(OC)c3)n2)cc1OC,0,0.56752783,2507 -153975,O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1,0,0.5191703,3227 -153977,CCCCc1ccc(NC(=O)COCC)cc1,0,0.17227797,16127 -153999,Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1,0,0.3144765,8228 -154031,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.29711574,8884 -154041,CC(C)(C)N1CC(COc2ccccc2)OC1=O,0,0.25138965,10985 -154089,O=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1,0,0.26842594,10118 -154107,O=C(O)CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,0,0.2515618,10975 -154109,OCCCNC(c1ccccc1)c1ccc(O)cc1,0,0.4089642,5380 -154119,CCOC(=O)c1ccc(CSc2nnc(N)s2)cc1,0,0.19424343,14511 -154132,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1Br,0,0.111394495,20685 -154152,COC(=O)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.10849485,20912 -154153,CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18876861,14908 -154162,O=C(CSc1nc2ccccc2o1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.40579668,5458 -154165,CN1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.19880538,14207 -154183,CCOc1ccccc1NC(=O)CC1NCCNC1=O,0,0.08121913,22441 -154184,CCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N,0,0.15453967,17494 -154199,COCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,0,0.28148842,9514 -154211,Cc1cc(Cl)c(S(=O)(=O)NCCC(=O)O)cc1OCC(N)=O,0,0.10215838,21327 -154229,CCOc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.19877973,14208 -154232,CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.14699207,18114 -154238,COc1ccc(-c2csc(NC(C)=O)n2)cc1OC,0,0.37263742,6347 -154251,O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.1333276,19167 -154260,Cc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.22096534,12704 -154274,CCN(C(=O)c1cccc(F)c1)c1ccccc1C,0,0.31174493,8342 -154275,CSc1ccccc1C(=O)N1CCOCC1,0,0.08303333,22365 -154284,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.08127683,22436 -154309,Nc1nc(-c2nc3ccccc3[nH]2)cs1,0,0.5116621,3330 -154318,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1,0,0.12242357,19940 -154355,CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,0,0.2750032,9806 -154362,CCN(CC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,0,0.1721665,16134 -154367,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1,0,0.12114596,20046 -154373,COc1ccc(OCCCON2C(=O)c3ccccc3C2=O)cc1,0,0.40224048,5542 -154394,CCCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.23833418,11720 -154398,COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1,0,0.2368908,11811 -154401,O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.24861376,11130 -154412,CN(C)c1oc(COc2ccccc2F)nc1C#N,0,0.41590905,5234 -154427,Cc1ccc(NC(=O)C(C)N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.1427248,18432 -154440,CCCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.19706847,14333 -154441,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.33882883,7364 -154468,Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2,0,0.22800422,12300 -154487,Cc1ccc(SCc2nc(-c3ccncc3)no2)cc1,1,0.26013964,10494 -154499,CCNS(=O)(=O)c1cc(Br)ccc1OC,0,0.21188128,13339 -154509,CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1,0,0.30726385,8494 -154520,COC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O,0,0.11663521,20352 -154531,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)c1,0,0.19981307,14134 -154533,C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1,0,0.32606056,7801 -154546,CC(Sc1ccccc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.16003405,17057 -154547,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.20062388,14079 -154559,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O,1,0.40549868,5463 -154575,O=C(NCC1CCCO1)Nc1cccc(Cl)c1,0,0.17752147,15727 -154582,Cc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.14411195,18322 -154598,CCc1ccc(OC)c(S(=O)(=O)NCCOc2ccccc2)c1,0,0.33305183,7560 -154615,CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O,0,0.36547065,6553 -154618,COC(=O)c1sc(=S)n(-c2ccccc2)c1N,0,0.30281034,8665 -154634,CCOC(=O)c1ccccc1NC(=O)c1cncc(Br)c1,0,0.31892905,8057 -154674,COc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,0,0.20565903,13721 -154677,O=C(Nc1ccc(SC(F)F)cc1)c1ccc2nccnc2c1,0,0.34203652,7265 -154699,CC(C)C(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.17606553,15834 -154726,CCC(Sc1nc(N)cc(=O)[nH]1)C(=O)NC(C(=O)OC)c1ccccc1,0,0.12329116,19883 -154746,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1,0,0.06521499,22976 -154754,COc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.2456316,11276 -154760,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCCCC1,0,0.092016324,21904 -154774,CCN1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.20766409,13584 -154814,O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1,0,0.4807137,3852 -154825,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCCC1,0,0.10191784,21344 -154851,COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1,0,0.6468861,1558 -154868,O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.34024802,7314 -154869,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1,0,0.1855154,15130 -154889,CCC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.19676551,14355 -154901,CCOC(=O)COc1cc2c3c(c(=O)oc2cc1C)CCCC3,0,0.3234697,7891 -154911,Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.24324778,11417 -154936,Cc1cc(N2CCOCC2)c2c(N)c(C)cc(C)c2n1,0,0.64090925,1623 -154943,COc1ccc(F)cc1S(=O)(=O)NC1CCCCCC1,0,0.17784122,15693 -154949,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(C)=O)CC1,0,0.5614554,2601 -154951,CC(=O)Nc1cc2c(cc1C(=O)C(C)C)OCCO2,0,0.21725303,12969 -154959,O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2,0,0.31738493,8121 -154960,CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.3180604,8087 -154965,COc1ccc(S(=O)(=O)NCCC(C)C)cc1OC,0,0.17237374,16121 -154973,O=C(Nc1ccccc1C(F)(F)F)C1CC(=O)N(c2ccccc2F)C1,0,0.2172897,12965 -154980,O=C(Nc1ccccc1N1CCCC1)c1cccnc1,0,0.18495253,15177 -154986,COC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.26710123,10169 -154989,CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.21725518,12967 -155020,CCc1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.26104587,10448 -155025,CCOC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.2651578,10259 -155043,CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1,0,0.1774811,15733 -155051,Cc1nn(C)cc1CNC(=O)c1ccccc1Br,0,0.10641707,21046 -155060,O=C(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.15701059,17292 -155062,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.21498062,13129 -155072,COc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1,0,0.34073246,7297 -155091,COC(=O)c1ccc(COC(=O)c2ccccn2)cc1,0,0.18045713,15498 -155117,O=C(Nc1ccc(O)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.41514227,5251 -155131,CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1,0,0.22143131,12672 -155134,COCCNS(=O)(=O)c1ccc(OCC(=O)OC)c(Cl)c1,0,0.19923426,14172 -155157,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.123710714,19853 -155160,C=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S,0,0.14652418,18146 -155166,Cc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.20618941,13687 -155171,COC(=O)COc1ccc(NC(=O)C2CCCO2)cc1,0,0.14166023,18515 -155178,O=C(CSC1=NCCS1)N1CCc2ccccc21,0,0.20519608,13769 -155215,COc1cc(C(N)=O)ccc1OCc1ccccc1,0,0.24633439,11247 -155222,CCOC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.14946942,17912 -155264,CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cccs1,0,0.16690347,16544 -155274,CC(C)OCCCNC(=O)c1ccncc1,0,0.12710074,19600 -155282,CCN(CCO)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O,0,0.33714265,7424 -155284,CCc1ccc(OCCCC(=O)O)c(Br)c1,0,0.21566394,13079 -155287,Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(N)=O,0,0.10299674,21262 -155300,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.0982146,21567 -155305,COc1cc(OC)cc(-c2nc(-c3ccccc3)no2)c1,0,0.3740939,6301 -155328,CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.33875868,7367 -155345,CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1,0,0.22152506,12669 -155347,CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.11095753,20720 -155372,CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.154221,17517 -155403,CC(=O)c1c(O)cc(C)n(Cc2ccccc2)c1=O,0,0.25572756,10730 -155409,CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1N1CCCC1,0,0.18769084,14975 -155415,CC(=O)c1cccc(NC(=O)COc2ccccc2)c1,0,0.16133417,16965 -155423,COc1cccc(OCCn2ccnc2)c1,0,0.21905416,12840 -155433,Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.40314642,5512 -155442,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.28641143,9322 -155459,Cc1noc(C)c1C(=O)N1CCc2ccccc2C1,0,0.26125976,10431 -155490,O=C1C2(c3ccccc3)CN(CCCO)CC1(c1ccccc1)CN(CCCO)C2,0,0.38622648,5968 -155492,COc1ccc2nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc(C)c2c1,0,0.48160127,3831 -155504,CCSc1ccccc1C(=O)Nc1cc(C)on1,0,0.21297207,13267 -155517,O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1,0,0.16653958,16570 -155542,COC(=O)c1ccc(CNC(=O)CSc2nnc(COc3ccccc3)n2C)o1,0,0.11545478,20422 -155548,c1ccc(-n2nnnc2-n2cnc3ccccc32)cc1,0,0.29894355,8810 -155549,COC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.13470815,19076 -155554,CCCc1cc(=O)[nH]c(Nc2cc(OC)ccc2OC)n1,0,0.35045186,7009 -155595,CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.13557658,19010 -155601,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.13760456,18862 -155602,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1,0,0.09857391,21543 -155621,Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)O,0,0.066122495,22955 -155623,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc2c(c1)OCCO2,0,0.32170722,7949 -155629,COC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.124867044,19763 -155636,Cc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.14351167,18377 -155648,CCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.21368092,13222 -155650,CCn1c(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2n(CC)c1=O,0,0.31012508,8395 -155693,CCC(Oc1ccccc1)C(=O)N1CC(C)CC(C)C1,0,0.25218764,10938 -155703,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,0,0.2717316,9965 -155752,COc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1,0,0.2481395,11153 -155785,Nc1nc(-c2ccccc2)nn1C(=O)Cc1ccccc1,0,0.178908,15616 -155787,CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,0,0.58433175,2274 -155816,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC,0,0.24990134,11070 -155830,COc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,0,0.2548492,10782 -155843,CCCCOc1ccc(CSc2ncn[nH]2)cc1,0,0.24993618,11068 -155845,O=C(NCc1ccco1)C1(c2ccccc2)CCCC1,0,0.22170718,12653 -155861,COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1,0,0.3297591,7665 -155867,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)cn1,0,0.27647954,9729 -155883,COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.26668316,10186 -155892,CN(c1cccc(NC(=O)Cc2ccccc2)c1)S(C)(=O)=O,0,0.1502617,17857 -155920,COc1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(OC)c1OC,0,0.23624675,11845 -155947,CCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.22391169,12522 -155953,CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,0,0.2780967,9654 -155957,Cc1cc(=O)oc2c(C)c(OCC(=O)N(C)C)ccc12,0,0.22529754,12450 -155970,CS(=O)(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.14044464,18607 -156011,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1,0,0.19308159,14598 -156014,O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCc2ccccc21,0,0.25663725,10673 -156057,CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.22704068,12353 -156086,CCOc1cccc(NC(=O)CC#N)c1,0,0.20784001,13578 -156091,CCSc1nnc(NC(=O)c2ccc(C)o2)s1,0,0.22871237,12252 -156094,Cn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21,0,0.5908826,2190 -156099,CCOc1ccccc1NS(=O)(=O)c1cccs1,0,0.28974134,9195 -156100,CC(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.22036546,12737 -156106,COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1,0,0.3008503,8737 -156111,COc1ccc(Br)cc1-c1noc(-c2ccccc2)n1,0,0.41397145,5278 -156129,COc1ccc(CCNCc2ccccn2)cc1OC,0,0.20547727,13742 -156136,COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.3191832,8046 -156156,Cn1c(NCc2cccs2)nc2ccccc21,0,0.33916092,7351 -156179,CCC(C)Nc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1,0,0.19909671,14182 -156194,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.10885595,20885 -156202,CC12CC3CC(C)(C1)CC(C(=O)Nc1nn[nH]n1)(C3)C2,0,0.096661195,21648 -156212,Cc1cc(C)n(C(=O)COc2c(C)cccc2C)n1,0,0.1291764,19448 -156213,CCOC(=O)NCC(C)(C)CNC(=O)OCC,0,0.19076537,14767 -156223,CCOC(=O)c1cnc2nc(Cc3ccccc3)[nH]n2c1=O,0,0.22187783,12644 -156230,CCCc1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.21483704,13138 -156233,COc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1OC,0,0.19228414,14653 -156270,COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.128567,19488 -156291,COc1ccccc1-c1noc(-c2ccncc2)n1,0,0.23954847,11639 -156297,COCCCNC(=O)Cn1cc(C(C)=O)c2ccccc21,0,0.09790313,21584 -156300,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1,0,0.10716199,20994 -156309,CCOc1ccc(C(=O)N2CCCC2)cc1OC,0,0.1419954,18492 -156347,Fc1ccccc1-c1nc(-c2ccccc2)no1,0,0.20999008,13458 -156372,COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl,0,0.76410794,599 -156465,N#CCSc1nnc2ccc3ccccc3n12,0,0.24715905,11213 -156485,CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1,0,0.2816059,9507 -156487,CC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12,0,0.61551285,1883 -156498,Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,0,0.3632511,6610 -156516,COc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1OC,0,0.4573601,4286 -156518,CSc1ccccc1NC(=O)c1c(C)noc1C,0,0.21799219,12912 -156527,CCCCn1c(Cc2ccccc2)n[nH]c1=S,0,0.19421916,14513 -156542,Cc1ccc(CNC(=O)CSc2ncccn2)cc1,0,0.112336904,20630 -156572,CC(Oc1ccc(Br)cc1)C(=O)N1CCc2ccccc21,0,0.37978125,6136 -156586,O=C(NCCCN1CCOCC1)c1c(F)cccc1F,0,0.0716294,22796 -156608,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1C,0,0.10439289,21178 -156625,O=S(=O)(NCCSc1ccccc1)c1ccc(F)cc1,0,0.30526376,8570 -156628,CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N,0,0.13460916,19079 -156666,COC(=O)c1cccc(OCC(O)Cn2ccnc2)c1,0,0.18154672,15423 -156687,Cc1ccc(N2CC(C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1,0,0.19237584,14647 -156697,CN(C)CCNC(=O)c1ccccc1-c1ccccc1,0,0.29444155,8987 -156707,CC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1,0,0.22083978,12713 -156711,COCCNS(=O)(=O)c1ccc(SC)cc1,0,0.31829366,8081 -156724,Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.26354897,10328 -156786,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.12629616,19673 -156862,CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1,0,0.20889857,13517 -156878,COc1ccc(CNC(=O)C2COc3ccccc3O2)cc1,0,0.32495424,7839 -156889,Cc1ccccc1CSc1nncn1N,0,0.15493897,17459 -156896,CCn1cc(Br)c(C(=O)NCc2ccco2)n1,0,0.18325232,15294 -156904,Cc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C,0,0.19051279,14779 -156917,Cc1ccc(NC(=O)CCC(=O)O)cc1F,0,0.09190627,21906 -156972,OC(COc1ccc2ccccc2c1Br)Cn1ccnc1,0,0.37274736,6342 -156975,CCOC(=O)c1c(NC(=O)COC)sc(C(C)=O)c1C,0,0.21674013,13006 -156993,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.3724813,6354 -157002,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1,0,0.19350882,14565 -157007,Cc1cccc(-c2noc(CCC(=O)Nc3ccccc3)n2)c1,0,0.21914925,12829 -157010,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1,0,0.15268819,17649 -157039,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.49241266,3637 -157055,CCCCN1C(N)=NC[C@@H]1Cc1ccccc1,0,0.16323678,16828 -157074,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C,0,0.4405813,4649 -157075,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.14006284,18635 -157076,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC,0,0.17621984,15823 -157097,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC4CCCCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.17637722,15813 -157109,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.17204511,16147 -157122,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.22737062,12332 -157123,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.14942071,17922 -157152,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C,0,0.15067513,17823 -157153,CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1,0,0.32263,7917 -157173,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.19742377,14313 -157184,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccc(Br)cc1,0,0.28185695,9499 -157207,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2)=NO1,0,0.25294566,10888 -157208,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2cccnc2)=NO1,0,0.28329787,9442 -157214,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.21503839,13123 -157229,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.2946271,8978 -157240,COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1,0,0.28580782,9344 -157276,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,0,0.39293247,5788 -157284,Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,0,0.5313768,3031 -157285,CCCN(CCC)C1CCc2cccc(O)c2C1,0,0.2106559,13416 -157304,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0,0.24416481,11364 -157312,C[N+](C)(C)CC#CCN1CCCC1=O,0,0.19794266,14276 -157318,C#CCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.19577211,14424 -157333,CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O,0,0.38438272,6022 -157394,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.5207635,3207 -157405,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.23650761,11829 -157457,Cc1ccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)cc1,0,0.3789163,6163 -157462,CC1CCCCC1NC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.15270503,17647 -157467,COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1,1,0.9050313,59 -157479,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N12,0,0.28950858,9206 -157503,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(OC)cc4)c(=S)[nH]c3c2)CC1,0,0.29305333,9051 -157534,O=C(NCC1CC1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC1CC1,0,0.20456894,13813 -157536,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.186382,15059 -157542,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccccc2C(F)(F)F)=NO1,1,0.5808647,2322 -157544,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.09411487,21798 -157549,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.095190406,21739 -157561,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccccc1,0,0.47943714,3879 -157571,O=[N+]([O-])c1ccccc1CS(=O)(=O)c1ccccc1,0,0.36303815,6616 -157581,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.19851243,14236 -157600,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4ccccc43)C21,0,0.26008883,10497 -157611,COC(=O)c1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.24879476,11119 -157612,CC(C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)OC(C)(C)C,0,0.65610707,1459 -157652,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6[C@H](O)C5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)C23)[C@@H]14,0,0.23623164,11847 -157663,C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.25460392,10795 -157664,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,0,0.5920692,2177 -157667,CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,0,0.6635068,1389 -157675,CC(=O)Oc1ccc(-c2cc3c(OC(C)=O)cc(OC(C)=O)cc3oc2=O)cc1,0,0.47844228,3895 -157688,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](OC(C)=O)C1[C@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2OC(C)=O,0,0.18892892,14899 -157697,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,0,0.6432795,1599 -157703,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)C[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.48516312,3770 -157726,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.298086,8846 -157734,COCOc1cc(O)c2c(=O)c(OCOC)c(-c3ccc(OCOC)c(OCOC)c3)oc2c1,0,0.5936774,2154 -157764,CCCC[C@@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.25062805,11040 -157772,CCCC[C@@H]1CNCCN1CCc1cccc(F)c1,0,0.18495253,15178 -157806,C=C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.21169102,13357 -157815,Clc1ccc(-n2nnc(-c3ncc[nH]3)n2)cc1Cl,0,0.33483604,7507 -157822,COc1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.34494084,7170 -157830,COc1ccc(S(=O)(=O)Nc2cccc3ccc(O)cc23)cc1,1,0.67945963,1220 -157838,Nc1cccc2c(O)cccc12,0,0.359766,6714 -157848,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.2604274,10483 -157872,CCCCN1CCNC[C@H]1Cc1ccc(O)cc1,0,0.20167696,13991 -157882,O=S(=O)(c1ccc(Oc2ccc(Br)cc2F)nc1)N1CCCCC1,0,0.32307953,7905 -157894,CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1,0,0.17302349,16067 -157898,O=C(CN(Cc1ccco1)C(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1Br,0,0.43001285,4895 -157928,c1ccc2c(c1)[nH]c1ccccc12,0,0.3672806,6506 -157931,Nc1ncn[nH]1,0,0.19962429,14149 -157939,COc1cccc(C(N)=O)c1,0,0.16893195,16384 -157943,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.5422154,2872 -157953,O=C(O)CC(O)(CC(=O)O)C(=O)O,0,0.1578566,17230 -157958,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,0,0.35183915,6968 -157959,O=C(O)Cc1c[nH]c2ccccc12,0,0.18074484,15480 -157983,COc1ccc(CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.1776932,15711 -157998,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cccnc1)c1ccccc1,0,0.14403409,18330 -157999,COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)O)cc1,0,0.29111928,9128 -158005,Cc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)nn1C,0,0.06878384,22888 -158009,COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,0,0.08823438,22110 -158014,COCCNC(=O)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.14413941,18318 -158020,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)NC(=O)[C@H]1[C@H]2C,0,0.22498833,12464 -158032,COc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.24724339,11207 -158036,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](N)c1ccccc1,0,0.42397207,5052 -158072,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1C,0,0.6448088,1570 -158102,COCCNC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.25025016,11052 -158122,O=C(Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.17104965,16226 -158134,O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12,0,0.64886636,1528 -158143,CC1=CC(c2ccccc2)n2nc(N)nc2N1,0,0.18416218,15227 -158167,C#CCSc1nnc(C)c(C)n1,0,0.17960839,15564 -158177,CC(=O)Nc1ccc(Nc2cc(C)nc3ccccc23)cc1,0,0.68728715,1169 -158181,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1,0,0.3137372,8261 -158187,Cc1ccc2nc(Cl)c(-c3ccccc3)cc2c1,0,0.7905968,451 -158195,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.2843657,9406 -158199,Cc1ccc(Nc2cc(C)nc3ccccc23)c(C)c1,0,0.7187927,917 -158202,O=C(O/N=C/c1ccc(Br)cc1)c1ccc(F)cc1,0,0.5002783,3507 -158209,COc1cc(Oc2ccccc2)nc(N)n1,0,0.29167098,9100 -158211,CC(C)C(C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O,0,0.23583488,11866 -158218,O=C(Nc1ccc(F)cc1)Nc1cccc(Br)c1,0,0.41059995,5352 -158228,COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.1720203,16149 -158243,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Cl,0,0.46068886,4215 -158270,Cc1nc2ccccc2n1Cc1ccc(Br)cc1,0,0.49069583,3668 -158275,O=c1onc(-c2ccccc2)n1-c1cc(Cl)cc(Cl)c1,0,0.57265055,2441 -158278,COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.18933193,14870 -158280,CC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.3021957,8685 -158281,Clc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.41365555,5288 -158317,CCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.21339533,13246 -158320,CC1=NNC(=O)C1Cc1ccccc1,0,0.15321735,17596 -158352,Nn1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.41994902,5136 -158372,O=C(COc1ccccc1)Nc1ccc(F)cc1,0,0.24276088,11447 -158375,CC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.1713778,16207 -158391,Nc1nc2c(ccc3ccccc32)s1,0,0.56592524,2530 -158396,O=S(=O)(NC(=S)c1ccccc1)c1ccccc1,0,0.26801446,10129 -158397,CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2Cl)C1,0,0.4072455,5427 -158403,COC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.31052676,8381 -158420,Cc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C,0,0.3142286,8239 -158423,N#CCc1ccc(OC(=O)c2ccncc2)cc1,0,0.23481886,11924 -158424,O=[N+]([O-])c1cccc(-c2nnnn2-c2cccc(F)c2)c1,0,0.40605256,5452 -158431,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccn1,0,0.2321853,12067 -158463,O=C(NCc1ccccn1)Nc1ccc(Cl)cc1,0,0.16625963,16597 -158471,Cc1cccc(OCCCCN2CCNCC2)c1,0,0.23887707,11687 -158473,O=[N+]([O-])c1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.28057232,9543 -158479,CCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OCC)c1,0,0.46839845,4080 -158481,COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)cc2)cc1,0,0.49665156,3565 -158483,CC(NC(=O)c1cccc(F)c1)C1CC2CCC1C2,0,0.23553145,11887 -158486,CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)Cc1ccccc1,0,0.21359298,13225 -158502,Cc1csc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.3115609,8354 -158503,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.34517518,7162 -158529,COC(=O)c1sccc1NC(=O)c1cccc(Cl)c1,0,0.27077323,10006 -158551,CN(c1ccccc1)c1nccc(=O)[nH]1,0,0.18561523,15125 -158569,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,0,0.25782472,10616 -158575,CC1CCN(CC(O)COC2CC(C)CC(C)(C)C2)CC1,0,0.3576897,6787 -158577,O=C(NCCCc1ccccc1)C1CC1,0,0.1672624,16520 -158618,CCCOc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1,1,0.32117847,7967 -158633,CC(C)(C)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1,0,0.7589953,637 -158655,CCC(C(=O)Nc1cccnc1)c1ccccc1,0,0.20662107,13655 -158681,OCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.35145846,6984 -158682,O=C(Nc1ccccc1)c1cn(CCBr)cn1,0,0.21731578,12962 -158693,COc1cc(OC)nc(Oc2ccccc2C=O)n1,1,0.59764963,2108 -158700,COc1cc(CNCc2ccncc2)ccc1OCC(N)=O,0,0.20938082,13490 -158707,CC(=O)N(C)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.30948755,8413 -158714,CCOc1ccc(Br)cc1S(=O)(=O)N1CCSC1,0,0.16817765,16454 -158715,CCN(C(=S)NC(=O)Cc1ccc(OC)cc1)c1ccccc1,0,0.19272517,14630 -158716,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.116593555,20357 -158717,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C,0,0.33177453,7590 -158729,Cc1cccc(OCCNC(=O)CCc2ccccc2)c1,0,0.1916744,14709 -158755,COc1cccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)c1,0,0.6792745,1222 -158772,Cc1ccc(NC(=O)C2CCCO2)c(Br)c1,0,0.16595043,16623 -158833,CCc1ccc(/C=C\C(=O)N2CCCC2)cc1,0,0.5403712,2893 -158843,O=S(=O)(NCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.28464046,9391 -158845,CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1cccc(Br)c1,0,0.61713356,1867 -158853,COc1cccc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.16236086,16888 -158866,c1ccc(-c2nccc3ccccc23)cc1,0,0.44021043,4660 -158872,CCN(CC)S(=O)(=O)c1ccc(N=Nc2cc(C)cc(Br)c2O)cc1,0,0.4489851,4449 -158898,COc1ccc(C(C)C)cc1S(=O)(=O)NCC1CCCO1,0,0.20260616,13932 -158909,COc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.5821274,2307 -158913,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.12547965,19727 -158937,O=C(NCCCc1ccccc1)c1cccc(Br)c1,0,0.2598036,10509 -158956,CCOP(=S)(OCC)C(O)CCCCCn1c(=O)c(F)cn(C2CCCO2)c1=O,0,0.12155345,20008 -158960,CCOc1ccccc1CNn1cnnc1,0,0.18160501,15419 -158966,COc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1,0,0.2165584,13024 -158968,CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.29062146,9158 -158975,COc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.7848288,475 -158988,CCn1nnnc1NCc1ccc(SC)cc1,0,0.1834284,15278 -158991,O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.26004112,10499 -158992,COc1ccc(CNc2cccnc2)c(OC)c1OC,0,0.3133361,8285 -159022,CN(C)c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1,0,0.29730806,8877 -159033,O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.27741683,9685 -159035,Cc1cc(O)ccc1NC(=O)Cc1cccc2ccccc12,0,0.43925932,4683 -159058,Cc1cccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)c1,0,0.14047329,18603 -159074,COC(=O)c1c(-c2ccccc2)noc1-c1ccccc1,0,0.48333314,3812 -159077,COc1ccc2cc(-c3ccccc3)ncc2c1,0,0.57482564,2411 -159127,CCC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.237629,11760 -159129,CC1(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1(Cl)Cl,0,0.38332713,6043 -159148,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.21511854,13114 -159151,CN(C)CCOC1c2ccccc2C=Cc2ccccc21,0,0.34890884,7063 -159167,Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.22873752,12251 -159173,Clc1ccc2c(c1)Nc1ccccc1CC2,0,0.5581668,2646 -159188,C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC,0,0.60230243,2042 -159189,CCCCn1c(=O)cc(C)n(-c2ccccc2)c1=O,0,0.14862983,17978 -159204,CCS(=O)(=O)NC(C)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.3245863,7851 -159233,CC(NC(=S)NC(=O)c1ccccc1)c1ccccc1,0,0.25443837,10801 -159244,COc1cc(/C=N/NC(=O)c2cccc(C)c2)ccc1OCC(=O)Nc1ccccc1,0,0.6115075,1920 -159255,O=C(Nc1csc(Cl)c1)c1ccccc1,0,0.26594663,10221 -159263,CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12,0,0.5935482,2155 -159287,CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.16720532,16528 -159289,CCOc1cc(Br)c(C(C)NC(=O)c2cccnc2)cc1OCC,0,0.3641845,6583 -159290,Cc1cccc(C(=O)NC(=S)NC(C)c2ccccc2)c1,0,0.2400302,11608 -159297,Cc1cccc(C)c1NC(=O)c1cnn(-c2ccccc2)c1C,0,0.40055123,5580 -159303,CC(C)C(NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)C(C)C,0,0.12576628,19700 -159316,Cc1ccsc1CNCCc1ccccc1F,0,0.19396965,14534 -159321,S=c1[nH]ncn1NCc1cccc(Br)c1,0,0.19906405,14185 -159328,O=C(O)c1ccc2ccc3ccccc3c2c1,0,0.3373146,7419 -159354,O=c1ccc(Cl)nn1-c1ccccc1,0,0.24924901,11101 -159389,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.44170082,4623 -159390,CCN1CCCC1CNC(=O)c1cc(N)ccc1OC,0,0.16584948,16636 -159402,COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.3257147,7820 -159418,Cc1cccc(-n2c(C)nc3ccsc3c2=O)c1,0,0.32918277,7686 -159419,Cc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1,0,0.33844382,7383 -159441,COc1ccccc1/C=N/NC(=O)CC(=O)NCCc1ccccc1,0,0.17741384,15744 -159445,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1C,0,0.28047284,9548 -159463,NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2)cc1,0,0.66723794,1356 -159472,COc1ccccc1C(=O)CC(=O)c1ccccc1,0,0.26950338,10071 -159477,CC(NS(=O)(=O)c1ccccc1)C1CC2CCC1C2,0,0.21273234,13291 -159483,CCc1ccccc1-n1ncc(C(=O)Nc2ccccc2OC)c1C,0,0.42929333,4915 -159485,O=[N+]([O-])c1ccccc1N=Nc1ccc(O)cc1,0,0.40904635,5379 -159488,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1,0,0.16753809,16499 -159501,CCC(C(=O)Nc1cccnc1Cl)c1ccccc1,0,0.24297363,11431 -159520,Brc1ccc(CNCC2CCCO2)cc1,0,0.27367175,9859 -159529,C=CCNC(=O)C1CC1(c1cccc(C)c1)c1cccc(C)c1,0,0.29703707,8887 -159558,[O-][n+]1ccc(C(O)c2ccccc2)cc1,0,0.31371224,8263 -159572,C[n+]1ccccc1Nc1cc([N+](=O)[O-])ccc1N,0,0.22424522,12504 -159579,O=C(OCCOCn1cc(Br)c(=O)[nH]c1=O)c1ccccc1,0,0.16963366,16330 -159612,C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0,0.69349515,1124 -159627,COc1cc(S(=O)(=O)n2cnc3ccccc32)ccc1Br,0,0.35565746,6853 -159633,c1ccc2c(c1)CSc1ccccc1N2,0,0.36656567,6524 -159657,O=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1cccc(Cl)c1,0,0.37756133,6196 -159658,COc1ccccc1NC(=O)c1cc(N)cc(C(=O)Nc2ccccc2OC)c1,0,0.51201916,3320 -159662,Cn1c(SCCc2ccc([N+](=O)[O-])cc2)nccc1=O,0,0.14359587,18368 -159665,Cc1c(C(c2cc(O)ccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.6474575,1550 -159676,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.21308032,13261 -159703,Cc1ccc2nc(Br)c3c(c2c1)OC(CBr)C3,0,0.6474505,1551 -159704,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,0,0.54015636,2899 -159705,COc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1,0,0.088517494,22092 -159708,CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.28256428,9467 -159719,COc1ccccc1-c1nnc(-c2ccc(C)cc2)o1,0,0.31976262,8020 -159722,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(Br)c1,0,0.179121,15600 -159724,O=C(O)CC1(CC(=O)Nc2ccccc2Br)CCCC1,0,0.14433119,18305 -159734,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.13790801,18836 -159737,Cn1cc(C(O)CN2CCCCC2)c2ccccc21,0,0.27069253,10012 -159741,Cc1cccc(C(=O)NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.20959263,13479 -159765,CCOc1ccccc1C(=O)Nc1cccc2cccnc12,0,0.55577487,2683 -159774,Cc1cc(C)c(C(=O)NCC(=O)c2ccccc2)c(C)c1,0,0.24211054,11483 -159794,NS(=O)(=O)c1cnccc1Nc1cccc(F)c1,0,0.22379643,12532 -159815,COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.23665977,11823 -159818,Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2F)n1,0,0.18329878,15287 -159841,Cc1ccccc1OCCCCCCN1CCNCC1,0,0.4877946,3722 -159843,COc1ccccc1CNS(=O)(=O)c1ccc(Br)s1,0,0.3036059,8623 -159876,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,0,0.58437854,2273 -159882,O=C(O)CNC1c2ccccc2CSc2ccccc21,0,0.28391722,9423 -159928,COc1cc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O,0,0.6294353,1737 -159930,CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.32622102,7794 -159944,CN(c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.25483072,10783 -159945,CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.49479067,3595 -159949,CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(C)=O)cc2)CC1,0,0.13609344,18980 -159952,Cc1cnc(NCCc2ccccc2)s1,0,0.42996478,4896 -159960,Cc1cccc(OCCCC(=O)N2CCCCCC2)c1C,0,0.14109579,18562 -159967,O=C(Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1)c1ccccc1Cl,0,0.52169627,3190 -159996,CCOCCCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.14367346,18353 -160012,CN(C)N(Cc1ccccc1)C(=O)C(O)(c1ccccc1)c1ccccc1,0,0.4897526,3682 -160016,O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.18671526,15044 -160017,COc1ccc(NC(=O)Oc2ccccc2)cc1Cl,0,0.37512618,6276 -160019,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccc([N+](=O)[O-])c1,1,0.20082448,14062 -160046,COc1ccccc1C(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.46111652,4209 -160051,CCOc1ccccc1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.23890533,11682 -160071,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1Br,0,0.5529927,2730 -160088,Cc1ccc(C)c(OCCCC(=O)NC2CCCCC2)c1,0,0.19379583,14542 -160089,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2)cc1,0,0.24408706,11368 -160093,Cc1cc(Cl)c(OCCCNC2CCCC2)c(Br)c1,0,0.46375498,4167 -160103,N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCC1,0,0.36302087,6618 -160122,COc1ccc(C(C)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.2695783,10064 -160141,CCC(=O)c1ccccc1OCCCCn1cncn1,0,0.20739438,13605 -160143,COC(=O)c1ccccc1NC(=S)N1CCOCC1,0,0.10136588,21377 -160153,COc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.23928283,11655 -160160,CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.08201326,22410 -160166,CCS(=O)(=O)N1CCC(C(=O)Nc2cc(C)ccc2O)CC1,0,0.14589666,18197 -160175,CS(=O)(=O)N(CC(=O)Nc1ccccc1F)C1CCCCC1,0,0.11495991,20464 -160185,O=S(=O)(NC(=S)c1ccccc1)c1ccc(F)cc1,0,0.2907899,9145 -160192,COc1ccccc1CNC(=O)Cn1nnnc1CN(C)C(C)C,0,0.12183201,19978 -160220,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1C,0,0.17632578,15817 -160223,O=C(/C=C/c1c(Cl)cccc1Cl)N1CCOCC1,0,0.52152437,3194 -160235,COc1cccc(C(=O)NCCSCc2ccccc2Cl)c1,0,0.23129977,12118 -160237,O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1[N+](=O)[O-],0,0.37029973,6403 -160240,CC(=O)Nc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1,0,0.29009306,9184 -160251,Cc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1,0,0.29388976,9009 -160258,CCn1c(CSCc2ccc(C)cc2)n[nH]c1=S,0,0.2933322,9037 -160276,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.14799893,18039 -160286,CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.13733296,18884 -160295,O=S(=O)(NCCN1CCOCC1)c1cc(Cl)c(Cl)cc1Cl,0,0.2542169,10817 -160305,COc1cc(NC(=O)c2ccccc2OCc2ccccc2)cc(OC)c1OC,0,0.69561756,1110 -160313,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC)C2=O,0,0.27674294,9717 -160315,O=C(Nc1cccc2cccnc12)c1cccc(Cl)c1,0,0.4938184,3614 -160326,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc(F)c2)C1,0,0.1615012,16953 -160330,COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.15983215,17076 -160334,CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.24162675,11512 -160336,O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1,0,0.13682969,18919 -160344,Cc1cc(OCCCn2ccnc2)ccc1[N+](=O)[O-],0,0.2738691,9847 -160345,O=C(Nc1ccc2ccccc2c1)c1cc(F)c(F)cc1Cl,0,0.5355345,2963 -160351,Clc1ccc(SCCOCCN2CCOCC2)cc1,0,0.4331911,4822 -160359,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.43147373,4863 -160369,CSc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,0,0.4230411,5072 -160401,Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1,0,0.3639308,6590 -160412,Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C,0,0.24348015,11404 -160422,CCOc1ccccc1NC(=O)c1ccccc1-c1ccccc1,0,0.75203824,680 -160431,Cn1c(Nc2ccc(F)cc2)nc2ccccc21,0,0.49338773,3619 -160454,COc1cccc(C(=O)C2CCCN(Cc3cccc(OCCO)c3)C2)c1,0,0.28342417,9438 -160470,CCC(Cc1ccccc1)NC(=O)C1CCCCC1,1,0.1161136,20388 -160476,COc1ccc(C(=O)NC(C)C2CC3CCC2C3)cc1,0,0.25006676,11060 -160477,Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1C,0,0.6478996,1544 -160479,Cc1cc(OCCOCCNCc2ccccc2)ccc1C(C)C,0,0.4423116,4609 -160481,COCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.45033392,4419 -160485,CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.27489126,9811 -160498,CCCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.27354532,9869 -160511,Cc1ccc(C(C)C)c(OCCCn2ccnc2C)c1,0,0.34003812,7321 -160520,C=CCCC(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1,0,0.10739027,20980 -160521,COc1ccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.4727746,3999 -160538,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,0,0.8167092,321 -160555,Cc1ccc(OCCn2ccnc2)c([N+](=O)[O-])c1,0,0.26042143,10484 -160585,CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.5412745,2881 -160589,COCC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.26135206,10426 -160591,CC(C)CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,0,0.3278715,7736 -160605,COc1ccc(Cl)cc1C(=O)NNC(=O)c1ccncc1,0,0.1624081,16886 -160611,O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1,0,0.18631831,15067 -160617,COC(=O)c1ccc(-c2nc(CN3CCN(Cc4cccc(C)c4)CC3)c(C)o2)cc1,0,0.5128294,3304 -160618,COC(=O)CCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.06891858,22884 -160630,C=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.21121614,13381 -160632,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)C(C)C)C2)cc1OC,0,0.14532526,18237 -160636,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSC)CC1,0,0.13395584,19123 -160641,CN(Cc1ccccc1)C(=O)CCC1CCN(S(C)(=O)=O)CC1,0,0.16382913,16782 -160642,COCCCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.3502447,7019 -160650,Cc1ccccc1C(=O)NCCOc1ccccc1Cl,0,0.31968457,8024 -160653,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.08332522,22346 -160656,CCOC(=O)CNC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1,0,0.08941621,22045 -160661,COC(=O)c1ccc(CN2CCCC(CNC(=O)Cc3ccc(OC)cc3)C2)cc1,0,0.13986757,18649 -160663,COC(=O)CN(C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.061564058,23056 -160674,CCOc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc1,0,0.6442699,1581 -160679,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.25089914,11025 -160697,COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)c(F)c1,0,0.58824635,2218 -160733,O=C(CSCc1ccc(Br)cc1)NCCc1ccccc1,0,0.20947783,13486 -160780,COCc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)ccc1OC,0,0.3997289,5609 -160793,O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F,0,0.21612258,13052 -160794,C=CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OCC,1,0.2993266,8797 -160820,O=C(Cc1ccc(Cl)cc1)NC1CCCN(Cc2ccccc2F)C1,0,0.29549414,8945 -160824,CC(C)=CC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.19360243,14558 -160832,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.18627341,15070 -160841,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCC(F)(F)F)C2)cc1,0,0.22339793,12550 -160859,CSCCC(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1,0,0.17092526,16235 -160864,O=C(NC1CCCN(Cc2ccccc2F)C1)C1CCC1,0,0.1442289,18312 -160876,C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,0,0.17041546,16281 -160927,CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.39415428,5756 -160955,CN(C(=O)c1cccc(Cl)c1)C1CCCN(Cc2ccccc2F)C1,0,0.36061558,6684 -160972,CC(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.29641822,8912 -161011,O=C(OCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O,0,0.39473978,5738 -161012,Cc1cccc(COc2ccc(/C=C3/C(=O)N(C)C(=S)N3C)cc2)c1,0,0.72363156,874 -161013,COc1ccc(-n2c(SCC(C)=O)nc3sc(C)c(C)c3c2=O)cc1,0,0.41608742,5228 -161021,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccco1,0,0.12862144,19481 -161040,O=C(CCc1ccc(F)c(F)c1)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.2952631,8958 -161045,COc1ccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)cc1O,0,0.41202557,5322 -161077,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(O)c2)CC1,0,0.35785756,6777 -161080,CC#CC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.2421189,11481 -161097,COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1,0,0.45552206,4315 -161143,COc1ccc(-c2nc(CN3CCN(Cc4cccc(Cl)c4)CC3)c(C)o2)cc1,0,0.62598324,1784 -161147,COc1cccc(CC(=O)NC2CCCN(Cc3ccccc3F)C2)c1,0,0.18373957,15259 -161151,Cc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)cc(C)c1O,0,0.6045177,2018 -161163,Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1,0,0.17313056,16057 -161172,CC1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1,0,0.060943667,23076 -161177,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1,0,0.23323198,12009 -161182,O=C(NC(=S)Nc1ccccc1Cl)c1cncc(Br)c1,0,0.31453678,8225 -161187,O=C(CSc1ccccc1)NCCc1ccc(F)cc1,0,0.15811929,17213 -161190,COc1ccc(CCC(=O)NCCNC(=O)CCc2ccc(OC)cc2)cc1,0,0.14580958,18202 -161193,COCC(=O)N1CCC(Oc2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2)CC1,0,0.05299503,23197 -161203,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.22835986,12274 -161217,O=C(Cc1ccc2ccccc2c1)Nc1ccccc1Br,0,0.57545626,2396 -161236,N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.36615098,6538 -161275,CC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.21763164,12939 -161295,Clc1cccc(OCCn2ccnc2)c1,0,0.25081724,11029 -161302,O=C(CNc1cccc(Cl)c1)c1ccc(Br)cc1,0,0.5239084,3153 -161312,CCN1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.28437078,9405 -161318,CC1(C)C(Cl)C(=O)C(C(=O)c2ccccc2)C(=O)C1Cl,0,0.16762239,16493 -161331,CC(C)c1ccc(CN2CCSCC2)cc1,0,0.42033097,5126 -161342,Fc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.40824723,5401 -161346,C[n+]1c(-c2ccccc2)sc2ccccc21,0,0.4798472,3870 -161363,O=C(NNC(=O)c1ccccc1Br)c1ccncc1,0,0.10901658,20874 -161369,Cc1oc2c(Cl)c(Cl)c(O)c(CN(C)C)c2c1C(=O)c1ccc(Cl)cc1,0,0.8203042,305 -161370,CCOc1ccccc1NC(=O)c1ccc2ccccc2c1,0,0.51193285,3322 -161396,N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.2609983,10450 -161435,C=CCc1ccccc1OCCn1nnc2ccccc21,0,0.16946729,16344 -161444,CCc1ccc(OCC(O)CN2CCCC2)cc1,0,0.30971882,8406 -161449,O=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O,0,0.2806501,9541 -161463,CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.42534423,5007 -161477,Cc1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.5148893,3279 -161485,O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O,0,0.25222448,10933 -161489,Nc1ccc[n+](CC(=O)c2ccccc2)c1,0,0.21524683,13107 -161508,CN(Cc1cccc([N+](=O)[O-])c1)Cc1cccc2ccccc12,0,0.5688027,2495 -161536,CC1CCCCC1NC1CCN(C)CC1,0,0.2429886,11428 -161542,O=[N+]([O-])c1ccccc1OCCN1CCCC1,0,0.2494329,11093 -161562,CN(C)c1nc(NCc2ccccc2)nc(SCC(N)=O)n1,0,0.1959307,14412 -161569,CCCCN(C/C=C/c1ccccc1OC)Cc1ccccc1,0,0.44912636,4446 -161572,O=C(CCCc1ccccc1)NCc1ccccc1Cl,0,0.19817784,14259 -161577,CC(C)c1ccccc1OCC(=O)N1CCCCCCC1,0,0.1571495,17278 -161582,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,0,0.30483264,8584 -161593,C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.19421525,14514 -161603,CC1(C(=O)O)CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C,0,0.23575322,11868 -161632,COc1ccc(N(C(C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1,0,0.25741225,10637 -161647,Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)c1,0,0.168729,16402 -161654,Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.67639005,1260 -161677,COc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(OC)c1,0,0.28289998,9457 -161680,Cc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.20741263,13604 -161696,O=[N+]([O-])c1ccccc1/C=C/CN1CCCCC1CO,0,0.28285614,9458 -161706,CC(Sc1ccccc1)C(=O)NCCc1ccccc1,0,0.22414757,12509 -161712,COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2,0,0.44549707,4531 -161714,O=C(Nc1ccccc1)OCCOc1ccccc1Br,0,0.32639104,7786 -161739,Fc1ccc(OCCCn2ccnc2)cc1,0,0.24484043,11325 -161748,CSc1ccc(CN2CCSCC2)cc1,0,0.24706547,11219 -161750,CCOc1ccc(CN2CCSCC2)cc1,0,0.31217128,8326 -161756,COc1cc(Br)c(CN2CCCN(C)CC2)cc1OC,0,0.3571952,6807 -161765,Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1,0,0.24820635,11149 -161770,CCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.20049953,14085 -161774,Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1,0,0.37289205,6336 -161797,O=[N+]([O-])c1ccccc1OCCCOc1cccc2cccnc12,0,0.6692458,1335 -161839,COc1cc(C(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC,0,0.4252333,5009 -161845,CC(=O)c1ccc(N2CCN(C3CCC(C(C)(C)C)CC3)CC2)cc1,0,0.2182613,12895 -161852,Cc1cc(C)cc(OCCCn2ccnc2)c1,0,0.274678,9823 -161853,O=[N+]([O-])c1ccccc1OCCN1CCOCC1,0,0.22505032,12462 -161854,Cc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1,0,0.34224847,7259 -161856,N#Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1,0,0.24256203,11462 -161860,Cc1ccc(C(=O)NCCCc2ccccc2)c(Cl)c1,0,0.29491973,8968 -161861,CC(CCc1ccccc1)NC(=O)c1ccccc1Cl,0,0.31282502,8301 -161865,CCOc1cc(CN2CCc3c([nH]c4ccccc34)C2)ccc1OC,0,0.68893224,1161 -161873,COc1cc(CN2CCCCCC2)cc(OC)c1,0,0.26587856,10225 -161891,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1,0,0.3179803,8091 -161893,CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15271409,17643 -161895,Cc1cccc(OCCCCCN2CCOCC2)c1C,0,0.4064256,5441 -161896,COc1cccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1,0,0.1628111,16853 -161899,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.19758035,14304 -161907,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.15048127,17838 -161913,O=C(CN1CCCCCC1)Nc1ccccc1[N+](=O)[O-],0,0.15910149,17133 -161936,COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3C)c2c1,0,0.29633117,8917 -161942,CCOc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.4167421,5211 -161951,Cc1ccc(C(=O)CCC(=O)Nc2ccccc2C)c(C)c1,0,0.18503036,15169 -161993,N/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,0,0.26351482,10332 -162029,CS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1,0,0.23224753,12060 -162031,O=[N+]([O-])c1cccc(CN2CCCCCC2)c1,0,0.2392347,11658 -162063,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(O)cc1,0,0.7507683,691 -162065,CCOc1cc(CN2CCN(c3ncccn3)CC2)ccc1OC,0,0.23903641,11675 -162067,COc1ccc2oc(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc2c1,0,0.3011986,8721 -162072,Cc1ccc(CN(C)C2CCN(C)CC2)cc1,0,0.30520138,8572 -162073,CCOC(=O)c1c(N2CCN(c3ccccc3)CC2)cc(C)nc1C,0,0.36699933,6511 -162079,COc1cc(CN2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC,0,0.37638745,6241 -162081,Cc1ccc(-c2csc(NC(=O)CN3CC(C)OC(C)C3)n2)cc1,1,0.27381435,9851 -162088,COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1)CC2,0,0.53461134,2979 -162116,Cc1ccc(OCCCN2CCOCC2)cc1,0,0.23120779,12123 -162122,Brc1cccc(CN2CCCCCC2)c1,0,0.27694446,9708 -162123,Cc1cc(C)c(C(=O)N2CCC3(CC2)OCCO3)c(C)c1,0,0.1825947,15346 -162126,Cc1ccccc1NC(=O)c1ccc2ccccc2c1,0,0.3928186,5791 -162157,O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1,0,0.511921,3323 -162161,COc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.54795235,2793 -162168,CCc1nnc(NC(=O)CN2CC(C)OC(C)C2)s1,0,0.15830351,17195 -162181,Cc1ccc(C)c(C(C)NC(=O)C2CCCC2)c1,0,0.1901085,14808 -162186,NCC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.24603486,11262 -162216,Cc1ccccc1NC(=O)CN1CCc2ccccc2C1,0,0.2094431,13487 -162218,COC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC,0,0.34425184,7186 -162245,Cc1ccccc1CC(=O)Nc1ccon1,0,0.16656576,16567 -162246,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ncccn2)CC1,0,0.09601556,21687 -162252,Cc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.31276885,8305 -162253,O=C(Nc1cnccn1)c1ccc(F)cc1Cl,0,0.22546138,12437 -162265,Cc1c(C=Nc2ccc(S(=O)(=O)CCO)cc2)c(O)[nH]c(=O)c1C#N,0,0.4453105,4533 -162274,Cc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.41954157,5144 -162281,CCCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12,0,0.3406012,7303 -162295,CC(C)Cc1ccc(C(C)C(=O)Nc2cccnc2)cc1,0,0.17815423,15669 -162300,COc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O,0,0.563101,2577 -162329,O=C(NC(=S)Nc1ccc(Cl)cc1)c1cncc(Br)c1,0,0.35575303,6848 -162346,COC(=O)c1c2[n+](cc3cc(OC)c(OC)cc13)CCc1cc(OC)c(OC)cc1-2,0,0.7602281,632 -162370,CSc1nc(NNC=O)cc(Oc2ccc(NC(C)=O)cc2)n1,0,0.56216353,2586 -162380,O=C(NC1=NCCS1)c1cccc(F)c1,0,0.15870114,17157 -162410,O=C(Nc1cccc(NC(=O)c2cncc(Br)c2)c1)c1cncc(Br)c1,0,0.7312399,819 -162413,CN(c1ccc(O)cc1)c1nc(O)c(C2=c3ccccc3=NC2=O)s1,0,0.7750392,532 -162423,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.37593502,6258 -162438,CC(C)Oc1ccc(CNC(=O)Oc2ccccc2)cc1,1,0.3237237,7884 -162454,CC(C)(C)c1csc(NC(=O)c2cccnc2)n1,0,0.20077401,14070 -162457,O=C(c1ccc(F)cc1Cl)N1CCN(CCc2ccccc2)CC1,0,0.33924612,7349 -162468,CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.23906273,11671 -162485,O=C(CN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.28012836,9557 -162490,C=C(C)CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.09981765,21471 -162495,Cc1cccc(C)c1OCCN1CCOCC1,0,0.2650183,10266 -162515,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)c1NS(C)(=O)=O,0,0.32683197,7766 -162521,OCC1(CO)COC(/C=C/c2ccccc2)=N1,0,0.59215826,2174 -162531,CCC(Cc1ccccc1)NC(=O)C1CC1,0,0.13654096,18942 -162536,CNc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.33220774,7579 -162551,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)nc1,0,0.18634425,15063 -162574,FC(F)(F)c1ccc(NCCc2ccccc2)nc1,0,0.30034956,8756 -162619,CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,0,0.21562594,13081 -162630,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1,0,0.14147076,18532 -162650,CCOc1cccc(C(=O)N2CCCN(C)CC2)c1,0,0.16074242,17009 -162654,O=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2o1,0,0.43614867,4752 -162666,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.099133305,21518 -162709,O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cnccn1,0,0.2203436,12740 -162719,O=S(=O)(Cc1ccccc1)NCCc1cccc(Cl)c1,0,0.30554524,8557 -162735,CCOC(=O)CNC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.13825354,18805 -162744,Cc1cccc(NC(=O)NCCN2CCCCC2)c1,0,0.13497888,19058 -162759,COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc1,1,0.7889643,461 -162791,CCOc1cccc(CN(CC)CC2CCCN(CCc3cccc(OC)c3)C2)c1O,0,0.58648103,2246 -162820,Cc1cc(OC(C)C(=O)Nc2ccncc2)ccc1Cl,0,0.16627441,16593 -162833,Cc1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1,0,0.24057418,11574 -162872,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1C,0,0.74982554,697 -162893,C=CCC(O)(CC=C)CNC(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.16371752,16793 -162904,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)CCSC)CC1,0,0.1138408,20524 -162927,Brc1ccc(CNc2ccc3ncccc3c2)cc1,1,0.61491495,1886 -162937,CCc1ccc(OCC(=O)Nc2ccc3[nH]ncc3c2)cc1,0,0.33639866,7452 -162942,CN(C(=O)c1ccncc1)C1CCCN(Cc2ccccc2F)C1,0,0.13732907,18885 -162948,Cc1ccccc1CC(=O)NC1CCN(C)CC1,0,0.1381262,18810 -162956,Cc1nn(C(=O)N(C)C)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.10124197,21385 -162972,CC(C)(CO)CNC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.15344228,17581 -162990,Clc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.35062954,7001 -162996,O=C(CCc1ccccc1)NCc1ccncc1,0,0.1307412,19338 -162997,Cc1c(C(C)(C)C)s/c(=N/S(=O)(=O)c2ccccc2)n1C,0,0.3700281,6415 -163022,COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12,0,0.6114609,1922 -163037,O=C(NCC(=O)N1CCCC1)c1ccc(Br)o1,0,0.089435786,22042 -163057,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1,0,0.13097891,19320 -163077,Cc1nnc2c(SC(C)C)nc3ccccc3n12,0,0.21913277,12830 -163095,Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1C,0,0.19219163,14665 -163099,CC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.5183115,3234 -163106,COc1cccc(CC2(CO)CCCN(Cc3ccc(OC(F)F)cc3)C2)c1,0,0.4599071,4229 -163128,CC(C)CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.2304467,12166 -163142,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.1404576,18605 -163144,COC(=O)Cc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.27947086,9593 -163148,CC(C)c1ccc(N(CCc2ccccn2)C(=O)C(C)(C)C)cc1,0,0.3580652,6767 -163150,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.7751301,529 -163159,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCCO,1,0.8241906,295 -163160,O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl,0,0.64691615,1557 -163163,OCCOCCn1c(C(CO)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc21,0,0.6604875,1412 -163164,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.851668,194 -163169,N#Cc1nnn2c1nc(N)c1c(F)cccc12,0,0.5618715,2590 -163181,OCCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.80494153,383 -163185,Cc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1,0,0.5900747,2197 -163217,CCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.32911095,7692 -163234,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(C(F)(F)F)ccc2n1CCOCCO,0,0.67075187,1315 -163240,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(F)cc3F)ccc21,0,0.16659512,16564 -163253,CCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1,0,0.16960616,16334 -163256,COc1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.39920402,5619 -163257,OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.84073174,231 -163263,CCOc1cc(-c2nnn(CC(=O)N3CCCCC3)n2)ccc1OC,0,0.08280216,22377 -163280,COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(N)=O,0,0.10181558,21351 -163291,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(Br)cc3)c2c1,0,0.44033277,4656 -163304,CC(C)OCCCNC(=O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.09761103,21595 -163306,NC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.25349218,10859 -163317,O=C(NN=C1CCCC1)c1cc(Cl)cc(Cl)c1O,0,0.4881374,3714 -163333,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,0,0.20960262,13477 -163339,Cc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3)cc2c1,0,0.5714562,2458 -163345,O=[N+]([O-])c1ccc(N/N=C/c2cccnc2)cc1,0,0.3428338,7240 -163351,CC(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,0,0.121757664,19986 -163354,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.15233693,17679 -163384,CC1CN(C(=S)Nc2ccccc2F)CC(C)O1,0,0.18164967,15415 -163395,CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1-c1ccccc1,0,0.26428628,10300 -163419,Brc1ccc(N=NNc2ccccc2)cc1,0,0.45789084,4276 -163431,S=C(Nc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1,0,0.2375592,11766 -163437,Cc1ccccc1NC(=S)NCc1ccc(F)cc1,0,0.44673026,4504 -163451,O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1C(=O)O,0,0.27885714,9615 -163454,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1F,0,0.23510362,11906 -163455,Cc1cc(Cl)ccc1NC(=S)NC1CCCC1,0,0.23107351,12131 -163457,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.19503005,14463 -163460,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.2810349,9527 -163466,CCCCOCCCNCc1cccn1CCN1CCOCC1,0,0.2363411,11838 -163477,NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.6155059,1884 -163481,CC1CCCC(NC(=O)CCC(=O)NCc2ccccc2)C1C,0,0.12286008,19912 -163483,Cc1ccc(Cl)c(N/C=C/C(=O)c2ccccc2)c1,0,0.68635094,1175 -163507,Clc1ccccc1-c1nnc(-c2cccnc2)o1,0,0.22863686,12258 -163509,CCC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1666414,16560 -163519,Fc1ccccc1NC(=S)NC1CCCC1,0,0.24304749,11425 -163526,O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1,0,0.33537406,7492 -163531,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1,0,0.39399266,5765 -163554,COc1ccc2ccccc2c1CNC(C)c1ccccc1,0,0.64854705,1536 -163555,COc1ccc2ccccc2c1CN(C)Cc1ccccc1,0,0.62481457,1789 -163560,O=C(c1ccc2ccccc2c1)N1CCN(c2ccccn2)CC1,0,0.3419883,7267 -163565,CC(C)c1ccc(CNc2ncccn2)cc1,0,0.24889933,11116 -163581,COCCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.41232777,5312 -163585,Cc1cccc(NS(=O)(=O)Cc2ccccc2)c1C,0,0.3067431,8512 -163602,COCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14005728,18636 -163615,COc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,1,0.88675946,97 -163621,COc1ccc(CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OC,0,0.15807694,17217 -163622,COc1cccc(NC(=S)NCc2ccccc2)c1,0,0.3171359,8129 -163633,COc1ccc(OC)c(CN2CCCCCC2)c1,0,0.25721863,10643 -163640,O=C(Cc1cccs1)Nc1ccc([N+](=O)[O-])cc1,0,0.18092681,15463 -163644,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)cc1,0,0.16539645,16671 -163654,O=C(Cc1ccc(F)cc1)N1CCOCC1,0,0.09211649,21901 -163674,Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2ccccc21,0,0.39704815,5666 -163677,COc1ccc(NCc2nc3ccccc3n2C)cc1,0,0.4003497,5585 -163682,CCCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.23993464,11612 -163685,Cc1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.29624867,8919 -163686,CC1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1,0,0.7493353,700 -163696,CCN(CC)CCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21,0,0.4582117,4270 -163722,Cc1cc(NC(=O)C(Cl)c2ccccc2)no1,0,0.1673522,16515 -163733,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccc2)CC1,0,0.4669241,4117 -163734,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.18358678,15269 -163739,CCOC(=O)C1CCCN(Cc2ccc(OCc3ccccc3)c(OC)c2)C1,0,0.19626293,14388 -163745,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.14583474,18200 -163749,COc1ccccc1CNC(=O)CC(C)c1ccccc1,0,0.1731163,16058 -163750,CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.23760703,11762 -163764,O=C(NCc1ccc(F)cc1)C(c1ccccc1)c1ccccc1,0,0.4085623,5391 -163769,O=C(Nc1ccccc1Cl)c1cc2ccccc2o/c1=N\O,0,0.5375525,2937 -163777,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1,0,0.23956539,11638 -163781,O=C(NNC(=O)c1ccccc1O)c1ccc(Br)cc1,0,0.20377071,13870 -163793,COc1ccc(/C=C2\SC(=Nc3ccccc3OC)NC2=O)cc1,1,0.8789284,119 -163794,COC(=O)C(c1ccccc1)C1(O)CC(C)N(C)CC1C,0,0.2229119,12576 -163821,COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)c(OC)c1,0,0.19014467,14803 -163823,COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1Br,0,0.2426014,11461 -163824,O=C(NCCN1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.23213786,12071 -163837,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O,0,0.30759424,8483 -163869,CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.15404163,17530 -163876,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1,0,0.22177193,12650 -163887,Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.5890615,2211 -163889,Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccccc1,0,0.7417371,741 -163896,Cc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.23195069,12076 -163906,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0,0.38639647,5964 -163916,COc1ccc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.32465592,7848 -163920,Cc1ccc(CC(=O)Nc2cc(C)ccn2)cc1,0,0.19670342,14357 -163924,Cc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.122781634,19917 -163932,COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.5011101,3497 -163944,CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.31619182,8168 -163965,COc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.12573679,19703 -163971,CN(C)c1cc[n+](CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.22119445,12685 -163976,O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21,0,0.24068163,11567 -163989,NC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1,0,0.11029222,20770 -164007,COc1ccccc1CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC,0,0.5752806,2400 -164009,COc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.27440384,9833 -164034,COC(=O)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.48485884,3778 -164039,Cc1cc(C)cc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.26371577,10322 -164048,COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1,0,0.6989284,1088 -164062,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)cc1,0,0.38064557,6109 -164065,O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1,0,0.25375092,10846 -164076,COc1ccc(C)cc1NCc1ccc(OC)c(C)c1OC,0,0.56761426,2504 -164112,COCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,1,0.21606675,13060 -164128,CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.31058925,8379 -164131,CCCCOc1ccc(C2(C)NC(=O)N(C)C2=O)cc1,0,0.21819055,12900 -164133,Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1Cl,0,0.62704164,1775 -164135,CCCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.12467709,19778 -164143,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Br)cc3)C2)cc1,0,0.2882617,9252 -164151,O=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.13748859,18872 -164166,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)O,0,0.20527248,13761 -164171,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.31998065,8015 -164184,C/C(=C/c1ccccc1)C(=O)N1CCC(C)CC1,0,0.41774645,5185 -164225,O=C(/C=C/NNC(=O)c1ccccc1O)c1ccccc1,0,0.6147594,1889 -164228,Cc1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)c(C)c1,0,0.40101525,5567 -164229,Cc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,0,0.4241802,5047 -164233,CC(=O)NS(=O)(=O)c1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.1596946,17090 -164235,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.6337971,1687 -164241,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.33098802,7615 -164243,CCCCOc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.35475588,6888 -164250,CCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O,0,0.35601482,6838 -164274,N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccn1,0,0.2636228,10324 -164285,CCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.21911502,12834 -164308,COc1ccc(N2Cc3ccccc3C2=O)cc1,0,0.41094938,5342 -164330,Cc1cccc(Nc2nc(Cl)nc(NC(C)C)n2)c1,0,0.44081718,4643 -164352,OC(COc1ccc(OCC(O)CN2CCCCC2)cc1)CN1CCCCC1,0,0.26051152,10477 -164356,Cc1cc(C)nc(OC(C(=O)O)C(OCCC(C)C)(c2ccccc2)c2ccccc2)n1,0,0.553565,2720 -164367,CC(O)c1nc2ccccc2n1Cc1ccccc1,0,0.3544758,6893 -164371,Cc1cccc(CCNCc2cc3cccc(C)c3[nH]c2=O)c1,0,0.49439886,3605 -164377,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C,0,0.23857844,11713 -164378,Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.28321004,9445 -164387,CCCOC(c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.62907517,1740 -164397,Cc1cc(C)cc(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1,0,0.8920741,77 -164400,CC1(C)CC(NC(=O)c2cccc(F)c2)CC(C)(C)N1,0,0.167214,16527 -164405,O=C(CCCc1ccccc1)NCCc1ccc(F)cc1,0,0.18329729,15288 -164441,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br,0,0.22322819,12560 -164448,COc1cc(OC)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.50856054,3374 -164449,O=CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.21009888,13443 -164460,CCc1ccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,0,0.31328544,8289 -164461,CCOc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.23004489,12186 -164462,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)cc1,1,0.52848876,3078 -164471,CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1C,0,0.1699028,16317 -164503,C=CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.1741612,15972 -164506,COc1ccc(C(=O)C(C)[n+]2ccc(C)c3ccccc32)cc1[N+](=O)[O-],0,0.50042266,3503 -164536,COc1ccc(CC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1OC,0,0.30713114,8499 -164537,Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.12295002,19908 -164559,CC1CCN(C(=O)Cn2nnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1,0,0.058657356,23113 -164566,COc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.63115484,1720 -164580,COC(=O)c1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1,0,0.58118814,2317 -164587,CC(=O)Nc1ccc(CN2CCCN(C)CC2)cc1,0,0.22768469,12320 -164604,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2OC)n1,1,0.57035875,2474 -164613,COc1ccc(NC(=O)NC(=O)c2ccccc2)cc1,0,0.23034519,12173 -164615,O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.27283278,9908 -164665,CC(C)C(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)C(C)C)ccc1-2,0,0.49302787,3626 -164680,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(Br)cc1,0,0.5144126,3285 -164687,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Cl)OCO2,0,0.41271546,5305 -164688,Oc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.6238894,1803 -164703,O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.13255535,19226 -164709,Nc1nnc(/C=C/c2cccc([N+](=O)[O-])c2)s1,0,0.5518484,2745 -164711,COc1ccccc1NC(=O)c1ccccc1Oc1ccccc1,0,0.5725979,2442 -164719,CNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.252783,10896 -164726,Oc1c(Br)cc(Br)cc1CNc1cnc2ccccc2c1,1,0.8410902,230 -164742,COc1ccc(CN2C(=O)c3ccccc3C2OC)cc1,0,0.4467548,4501 -164743,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.29838905,8836 -164751,CC(c1ccccc1)c1nnc(NC(=O)Nc2ccccc2)s1,0,0.41722038,5201 -164759,Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1,0,0.7501024,695 -164770,O=C(O)Cn1c(-c2ccccc2)cc2ccccc21,0,0.3417133,7276 -164771,Cc1ccc(Cl)cc1N/C=C1\CCCC1=O,0,0.45931986,4245 -164773,C#CCOc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC,0,0.71378785,956 -164796,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.11243782,20618 -164797,C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1,0,0.3628585,6623 -164812,CCC(C)COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.49150592,3656 -164813,CC(NC(=O)CCC(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.12948377,19427 -164816,COc1ccccc1NC(=O)Nc1nnc(C(C)c2ccccc2)s1,1,0.2753569,9788 -164820,CCOc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.3348906,7505 -164824,O=C(NCc1cccnc1)Nc1cccc(Cl)c1,0,0.17310981,16059 -164833,COc1ccccc1CNC(=O)c1ccncc1,0,0.098797955,21532 -164878,COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O,0,0.5757145,2391 -164891,COc1ccc(NC(=O)c2cc3cc(C)ccc3n2C)c(OC)c1,0,0.56649524,2524 -164899,O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1cccc([N+](=O)[O-])c1,0,0.3807753,6107 -164913,O=C(O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1,0,0.1182775,20242 -164915,CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S,0,0.6839677,1187 -164920,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.13802709,18823 -164946,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,0,0.3983769,5643 -164966,CC(NC(=O)CCC(=O)NC(C)c1ccccc1)c1ccccc1,0,0.20280945,13915 -164990,O=C(Cc1ccccc1)Nc1ccc(NC(=O)Cc2ccccc2)c(Cl)c1,0,0.38206595,6073 -165000,CC(CC(=O)Nc1nccs1)c1ccccc1,0,0.17578967,15847 -165004,O=C(Nn1cnnc1)c1cc(Br)ccc1Cl,0,0.14824909,18009 -165011,O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O,0,0.8421408,226 -165016,Cc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1,0,0.5290956,3071 -165031,O=C(COc1ccccc1)Nc1cc(NC(=O)COc2ccccc2)cc(C(=O)O)c1,0,0.16061525,17017 -165039,Cc1ccc2c(c1)c1c3n2CCN(CC(O)CNC(C)C)C3CCC1,0,0.47405276,3977 -165071,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1,0,0.18038458,15501 -165082,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1,0,0.17992277,15532 -165084,CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.328816,7700 -165093,O=C(COc1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.30724445,8496 -165101,CC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1,0,0.3429481,7238 -165110,COc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.18228167,15377 -165117,Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.15443814,17503 -165125,O=C(Nc1nc2ccccc2s1)c1c(F)cccc1Cl,0,0.68431634,1186 -165128,COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.64891267,1527 -165131,Cc1ccc(N2CCN(CC(O)COc3ccccc3)CC2)cc1,0,0.5151585,3274 -165136,Cc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2C)n1,0,0.2089622,13514 -165149,COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.24222101,11479 -165197,CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1cccc(C)c1C,0,0.44038025,4654 -165209,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1,0,0.62877107,1744 -165211,CC(=O)c1c(C)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1,0,0.680062,1218 -165216,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1,0,0.44874018,4457 -165247,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2)cc1,0,0.24184057,11500 -165260,Clc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.1983943,14246 -165270,O=C1NC(c2ccc(Cl)cc2)Oc2ccccc21,0,0.5259079,3124 -165289,CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.7217037,896 -165295,CC(C)CCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.26950493,10070 -165324,COCCN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,0,0.29528657,8955 -165325,COc1ccccc1N1CCN(Cc2ccccc2)CC1,0,0.3888942,5887 -165335,O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1,0,0.69823104,1092 -165337,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC,0,0.51305926,3302 -165355,O=C1NC(c2ccc(F)cc2)Oc2ccccc21,0,0.4864445,3747 -165363,Cc1cccc2cc(C#N)c(N3CCOCC3)nc12,0,0.64827627,1539 -165370,Cc1cc(C(=O)Nc2ccc(Br)cc2)c2ccccc2n1,0,0.6672709,1354 -165401,Cc1ccsc1/C=C1\C(=O)NC(=S)N(C)C1=O,0,0.6391939,1641 -165414,CCC(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1,0,0.4477773,4479 -165421,CCCOc1ccc(CC(=O)N/N=C\c2ccc(F)cc2)cc1,0,0.46416095,4163 -165422,Nc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.31102008,8371 -165435,Cc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.39556748,5712 -165440,NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.2725425,9932 -165460,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(C)c1,0,0.6776912,1241 -165470,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1,0,0.5380941,2931 -165476,CCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.3066986,8515 -165479,Cn1cnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C,0,0.28397107,9420 -165487,CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.27532008,9793 -165494,COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O,0,0.24249218,11465 -165500,O=C1CC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1,0,0.29399154,9004 -165519,CCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.2322176,12064 -165529,Cc1ccc(-c2nc3cc(N)ccc3o2)cc1Br,0,0.723708,873 -165541,COc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.14299975,18419 -165543,CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.12311911,19898 -165548,Cc1ccc(C(C)C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.2770585,9701 -165556,COc1ccc(OC)c(S(=O)(=O)n2ccc(C)n2)c1,0,0.17053959,16266 -165589,O=[N+]([O-])c1cccc(-n2nncc2-c2ccccc2)c1,0,0.30688655,8507 -165597,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.49054214,3670 -165604,Cc1c(NC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.30002812,8770 -165607,S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.3680654,6483 -165613,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.16996248,16311 -165620,O=C(Nc1ccccc1C(F)(F)F)c1cnccn1,0,0.2073225,13610 -165622,CCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21,0,0.5888665,2212 -165624,Cc1ccc(NC(=O)c2cnccn2)c(Br)c1,0,0.20121907,14033 -165652,O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccs1,0,0.45469156,4330 -165670,O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccccc1,0,0.23235066,12052 -165691,Cc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,0,0.6224885,1817 -165716,CCc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.119480945,20154 -165749,Cc1cc(C(=O)O)ccc1NCc1cccnc1,0,0.15587424,17391 -165761,Nc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.70734286,1010 -165783,COc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1,0,0.3552905,6871 -165786,COc1ccccc1N1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1,0,0.28201717,9491 -165787,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20703709,13631 -165788,COc1ccc(CC2SC(N)=NC2=O)cc1,0,0.24857973,11133 -165789,Cc1ccc(NC(=O)C2COc3ccccc3O2)c(C)c1,0,0.34922203,7052 -165794,O=C(O)c1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.31339768,8279 -165800,COc1ccc(Cl)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.22269815,12596 -165810,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1C,0,0.45927206,4246 -165840,CCOc1ccccc1CNc1nc2ccccc2n1C,0,0.48481223,3780 -165841,O=C(OCc1ccc(Br)cc1)c1cccnc1,0,0.22970505,12200 -165843,O=C(Nc1ccc2ncccc2c1)c1ccccc1,0,0.21860617,12866 -165855,C=CCn1c(SCC(=O)N(CCO)CCO)nc2sc3c(c2c1=O)CCC3,0,0.4741022,3976 -165861,CCN1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1,0,0.19723101,14327 -165870,CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.3519686,6964 -165875,Cc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.1601314,17048 -165889,C=CCn1c(O)c(N=Nc2ccccc2)c2ccccc21,0,0.32913682,7690 -165892,CN1CCC(N(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.27271023,9920 -165914,COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.22381572,12527 -165915,CCOc1ccc(CNc2nc3ccccc3n2C)cc1,0,0.5589215,2635 -165948,S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,0,0.51267093,3309 -165962,COC(=O)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.122564495,19929 -165994,COc1ccc(C(=O)NCc2cc3ccccc3n2C)cc1,0,0.18734787,15002 -165995,CCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21,0,0.63302016,1696 -166021,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.17189598,16164 -166034,CC(CN1CCCC1)OC(=O)Cc1ccc(Cl)cc1,0,0.27642152,9734 -166043,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1,0,0.31160972,8350 -166049,CC(=O)c1cccc(N=Cc2c(O)ccc3ccccc23)c1,0,0.71949136,909 -166051,Nc1cc(N)nc(SCCc2ccccc2)n1,0,0.28392887,9422 -166054,O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.7040711,1038 -166057,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN3CCOCC3)c2c1,0,0.3149386,8216 -166064,Cc1cc(S(=O)(=O)NCC2CCCO2)c(C)cc1Br,0,0.23368366,11987 -166074,CCc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.19631757,14384 -166121,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1F,0,0.0913165,21937 -166123,CC(C)Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,0,0.53855765,2922 -166137,CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.27587992,9765 -166157,COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.31353006,8272 -166167,Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1,0,0.37278515,6339 -166168,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.29019085,9181 -166176,Cc1ccc(F)cc1N=Cc1c(O)c2ccccc2oc1=O,0,0.65816236,1434 -166207,CC(=O)c1c(C)cc(C)c(CSc2ccccn2)c1C,0,0.40320107,5509 -166208,O=C(NCc1ccc2c(c1)OCO2)c1cc(F)c(F)cc1Cl,0,0.15744956,17259 -166219,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1Cl,0,0.17477983,15921 -166244,Cc1cccc(C)c1OCC1CNC(=O)O1,0,0.16079025,17005 -166245,CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.20125201,14029 -166247,Cc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,0,0.15618785,17366 -166267,CC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.34457558,7178 -166268,Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1,0,0.48858547,3702 -166274,O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1,0,0.44589943,4520 -166277,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1,0,0.17097265,16231 -166280,Cc1nccn1CCOc1ccccc1Cl,0,0.25273645,10902 -166286,CC(C)C(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.18961541,14850 -166287,CCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.4942927,3607 -166301,CCCCOc1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.27993545,9569 -166307,CCn1c(Oc2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.2514412,10982 -166312,CCN(Cc1nc2ccccc2n1C)c1ccccc1,0,0.4321628,4845 -166322,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.23689598,11808 -166332,O=C(Nc1ccc2ccccc2c1)c1ccccc1F,0,0.45360786,4354 -166357,COc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.21426061,13185 -166365,O=C(OCCN1CCOCC1)c1cccc(F)c1,0,0.16817188,16456 -166372,CC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,0,0.41219392,5319 -166375,CCCCCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21,0,0.4500587,4423 -166382,Cc1cccnc1Nc1nc(-c2ccc(F)cc2)cs1,0,0.627915,1765 -166385,Cc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.64372927,1589 -166386,CCc1nc(NCCC(C)C)c2nnn(Cc3ccccc3)c2n1,0,0.37614682,6251 -166393,CCOc1nc(Nc2ccccc2F)nc(OCC)n1,0,0.34297827,7235 -166397,Cc1cc(NC(=O)Nc2ccccc2Cl)no1,0,0.22908357,12232 -166409,COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O,0,0.3896406,5868 -166413,Cc1ccc(O)c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1,0,0.6047928,2014 -166416,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.14917026,17937 -166418,O=C(Nc1ccccc1O)c1cccc(NC(=O)c2ccco2)c1,0,0.40962592,5367 -166426,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.15327269,17592 -166429,Cc1ccc2c(c1)c1c3n2CCN(CC#N)C3CCC1,0,0.53606284,2954 -166430,CC1(C(=O)N2CCOCC2)CCCCC1,0,0.09680337,21640 -166471,COc1cccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)c1,0,0.3790385,6158 -166485,CCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OCC)c1OCC,0,0.3963509,5686 -166496,Cc1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1,0,0.36023656,6696 -166499,O=C(Nc1ccc(Cl)cc1)Nc1ccccn1,0,0.24262258,11459 -166503,O=C1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.2704028,10034 -166507,COCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.23478356,11925 -166526,CCCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.28143334,9519 -166531,Cc1cc(C)cc(C(=O)NCCN2CCOCC2)c1,0,0.14479817,18273 -166545,COCCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.3406242,7300 -166576,COc1cc(OC)c(C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.35375464,6914 -166594,COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1OC,0,0.43827838,4707 -166627,Cc1cc(NC(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2F)c1,0,0.27284375,9906 -166634,CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C,0,0.19029818,14795 -166644,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1C,1,0.28398025,9419 -166650,CC(NC(=O)COc1ccc(/C=N/NC(=O)CO)cc1)c1ccccc1,0,0.25609487,10708 -166655,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1,0,0.122950085,19907 -166685,COc1ccc(NC(=O)c2nn(C)c(C(=O)Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1,0,0.37242618,6355 -166703,O=C(NCCc1ccccc1)c1cc2ccccc2oc1=O,0,0.31683114,8145 -166721,CCOc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.3506836,7000 -166724,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.24981897,11078 -166737,COc1ccccc1CNc1ncc(-c2ccc(F)cc2)n1C,0,0.57332253,2436 -166759,Cc1cc(Nc2ccc(N(C)C)cc2)n2ncnc2n1,0,0.29871887,8824 -166760,CCc1cccc(C)c1NC(=O)c1cccnc1,0,0.16428186,16746 -166761,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1,0,0.5018841,3482 -166777,CC(=O)Nc1cccc(CCc2nc3ccccc3[nH]2)c1,0,0.3812011,6098 -166791,COc1cc(/C(C)=N/N2CCN(c3ccccc3OC)CC2)ccc1O,1,0.4614796,4201 -166820,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1,0,0.104260325,21184 -166829,O=Cc1c(NCc2ccc(F)cc2)c2ccccc2[nH]c1=O,0,0.47017777,4052 -166831,Fc1cccc(Cl)c1CNCCCSc1ncccn1,0,0.20832488,13551 -166844,Cc1cc2c(Nc3cccc(O)c3)ncnc2s1,0,0.654063,1476 -166855,COc1ccc(CCNC(=O)/C=C/c2ccco2)cc1OC,0,0.15717746,17277 -166875,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.2509179,11023 -166876,CCC(=O)Nc1ccc(NCc2cccs2)cc1,0,0.3022367,8682 -166885,CCC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.22447819,12490 -166892,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc2c(c1)OCO2,0,0.3517179,6974 -166910,COc1cccc(CNCCc2ccc3c(c2)OCO3)c1OC,0,0.4352858,4774 -166911,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1,0,0.2810472,9525 -166926,CCCn1nnnc1NCc1cccc(Cl)c1,0,0.24695636,11222 -166928,Cc1ccc(CNc2cc(C(=O)O)ccc2C)s1,0,0.26358822,10326 -166930,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1OC,0,0.4054343,5465 -166935,CC(NC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.32968417,7668 -166951,O=C(Nn1cnnc1)c1ccc(Cl)cc1,0,0.1647843,16711 -166956,CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.1622994,16897 -166967,Cc1cc(C)n(C(=O)Cn2nc(C)c(Cl)c2C)n1,0,0.21668361,13013 -166977,COc1ccc(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1,0,0.27872092,9623 -166985,O=C(O)Cn1c(=O)c(-c2ccccc2)nc2ccccc21,0,0.33087236,7622 -167000,Cc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.36355743,6596 -167005,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.37434483,6294 -167015,O=C(NCCc1ccccc1F)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.14520888,18248 -167016,O=C(CCC1CCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.20578612,13717 -167029,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1Cl,0,0.22186445,12645 -167038,O=C(NCCCCc1ccccc1)c1cccc(Br)c1,0,0.2726332,9928 -167075,Cc1ccsc1CNCC(O)c1ccccc1,0,0.21542172,13095 -167079,CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,1,0.18134628,15434 -167106,COc1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1,0,0.7813131,489 -167127,Cc1nc2ccc(C(=O)Nc3ccccc3Cl)cc2s1,0,0.3310371,7613 -167129,COc1cc2c(cc1OC)C(c1ccc(OC)c(OC)c1OC)CC(=O)N2,0,0.70863616,1000 -167147,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c(C)c1,0,0.63364506,1689 -167151,CC(=O)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,1,0.579651,2334 -167152,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,0,0.35077196,6996 -167177,CC(C)(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.28914374,9220 -167193,O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.14234954,18459 -167194,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.13149956,19291 -167205,O=C(NC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.15178637,17727 -167206,CCO[C@@H]1OC(C(N)=O)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.21407554,13201 -167216,C#Cc1ccc([C@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.6311486,1721 -167266,CNC(C)C#Cc1ccc2c(=O)c3ccccc3oc2c1,0,0.63373625,1688 -167277,COc1ccc(CNCc2ccncc2)cc1OC,0,0.21348046,13238 -167301,COc1ccc(OCC(O)CN2CCOCC2)cc1,0,0.21515651,13112 -167321,COc1ccccc1NC(=O)c1cc[n+](C)cc1,0,0.22611405,12403 -167328,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.115470774,20420 -167343,O=C(c1ccccc1O)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1,0,0.54016507,2898 -167379,Cc1ccccc1-c1nc2sc(C)c(C)c2c(=O)o1,0,0.688462,1164 -167384,CCC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,0,0.26911676,10089 -167386,CCC(=O)c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12,0,0.2859456,9339 -167390,CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21,1,0.7290924,836 -167392,COc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.24389589,11380 -167406,Cc1ccccc1NC(=O)[C@@H]1CCCN1,0,0.14578864,18204 -167407,O=C(Nc1ccccc1C(=O)O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.28570166,9347 -167422,COCCN(C(=O)Nc1ccc(F)cc1F)c1nc2ccccc2s1,0,0.51821613,3237 -167432,C=CCOc1cccc(CNCc2cccnc2)c1,0,0.18508643,15166 -167438,Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.44716445,4490 -167448,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)C,0,0.32234797,7930 -167451,CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1,0,0.12276543,19918 -167499,Cc1ccnc(SCc2ccc(C(=O)O)cc2)n1,0,0.10226804,21317 -167512,Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)c1,0,0.21392082,13209 -167534,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.08313891,22357 -167535,CCC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,0,0.29579756,8934 -167538,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccccc1C,0,0.41580388,5235 -167543,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c1C,0,0.33459717,7515 -167546,Cc1cccc(C)c1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.096713334,21644 -167560,CCOc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,1,0.17877501,15624 -167572,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.53218365,3012 -167583,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.27078912,10004 -167592,Cc1cc(C)c(C(=O)CSc2nc(C)cc(=O)[nH]2)c(C)c1,0,0.3385655,7377 -167621,Cc1nc(Nc2cc(F)ccc2C)c2nnn(Cc3ccccc3)c2n1,0,0.79515433,430 -167653,Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(C)c1,0,0.47778845,3915 -167668,COc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1,0,0.5317994,3020 -167670,COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.24777527,11182 -167676,Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1,0,0.40323564,5505 -167678,COCCCNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.18504108,15167 -167685,Fc1ccc(Nc2ncnc3ccccc23)cc1,0,0.5054227,3421 -167688,COc1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.33570313,7476 -167689,O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2Cl)on1,0,0.5582953,2645 -167696,COc1ccc(CCNc2nc(C)cc(C)n2)cc1OC,0,0.27225706,9946 -167708,Nc1nc(Nc2ccccc2)nc(C(F)(F)F)n1,0,0.24147375,11523 -167713,Cc1ccc(C(=O)NCCN2CCOCC2)cc1C,0,0.13343309,19159 -167720,COC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.1607748,17008 -167728,CN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.45837253,4266 -167729,Cc1ccn2cc(-c3cccc(NC(=O)CCC(=O)O)c3)nc2c1,0,0.19226854,14654 -167733,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccco1,0,0.22960116,12206 -167744,COc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1OC,0,0.45655122,4301 -167755,NC(=O)C1CCN(C(=O)CCSCc2ccccc2)CC1,0,0.06201012,23044 -167764,c1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.38120925,6097 -167793,Cc1ccc(OCCn2nnc3ccccc32)cc1C,0,0.31621024,8166 -167799,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.07384039,22726 -167803,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(F)cc1,0,0.21153942,13365 -167811,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.22949134,12213 -167818,CC(=O)Nc1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.22253428,12606 -167823,Cc1cc(C)nc(SCCCNCc2ccccc2)n1,0,0.2562395,10696 -167827,CCOC(=O)c1c(CN2CCOCC2)oc2ccc(OC(C)=O)cc12,0,0.25619695,10699 -167829,COc1ccc(Cl)cc1C(=O)Nc1cccnc1Cl,0,0.42247492,5082 -167850,COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1,0,0.39556456,5713 -167851,CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.41715008,5203 -167861,Cc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1,0,0.62957686,1735 -167878,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1,0,0.2817593,9502 -167894,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OC)C2,0,0.13438481,19099 -167897,O=C(Nc1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.34023228,7315 -167925,C/C(=N\Nc1nccnc1Cl)c1ccc(Br)cc1,0,0.4024596,5536 -167944,Nc1cccc(NC(=O)c2ccco2)c1,0,0.22532059,12447 -167947,Nc1cccc(CCc2ccncc2)c1,0,0.2132929,13253 -167956,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,0,0.24015196,11600 -167978,Fc1cccc(Cl)c1CNCc1cccnc1,0,0.2372426,11787 -167998,COc1ccc(OCCn2cnc3ccccc32)cc1,0,0.40639168,5443 -168039,COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.26630387,10199 -168045,O=C(O)CNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.09645355,21660 -168059,COC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.2163288,13039 -168072,CN(C)CCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.20888446,13518 -168077,CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.3343719,7523 -168080,CCCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.13666691,18931 -168087,CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.23038791,12169 -168109,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCCN1CCOCC1,0,0.29590088,8929 -168114,COc1ccc(-c2nc3ccccc3o2)cc1OC,0,0.3622584,6642 -168115,COCCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7257334,861 -168118,CC(C)(C)C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1,0,0.5823451,2302 -168119,COC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.37129667,6377 -168121,CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.43013135,4893 -168123,COc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.21601915,13063 -168130,CCN(Cc1ccccc1)C(=O)c1cccnc1,0,0.16927044,16357 -168134,Cc1ccnc(NCc2cccc3ccccc23)c1,0,0.44199747,4613 -168169,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(F)c1,0,0.13906468,18736 -168179,C=CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2cc(OC)c(OC)cc21,0,0.71053755,984 -168189,O=C(O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21,0,0.40341926,5502 -168191,OC(COc1ccccc1Br)CN1CCNCC1,0,0.27807382,9657 -168214,c1ccc(NCc2cccc3ccccc23)nc1,0,0.31918558,8045 -168222,C=CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12818374,19516 -168224,Cc1cc(Nc2ccc(Cl)cc2)n2ncnc2n1,0,0.32887197,7698 -168236,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1ccc(F)cc1,0,0.17975964,15543 -168259,CC(C)n1c(COc2ccccc2)nc2ccccc21,0,0.39899066,5625 -168273,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.29082736,9140 -168274,C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12,1,0.70589954,1027 -168275,CC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.37624994,6243 -168284,CCCOc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.28380182,9427 -168292,O=C(Nc1ccccc1N1CCCC1)c1ccccc1Cl,0,0.35944283,6724 -168293,Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1,0,0.23976812,11627 -168294,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)(C)O2,0,0.13988006,18648 -168295,Cn1c(COc2ccc(F)cc2)nc2ccccc21,0,0.4711874,4029 -168299,N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.30885008,8437 -168307,COc1ccc2oc(=N)c(C(=O)NCc3ccccc3)cc2c1,0,0.4843315,3792 -168313,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2OC)cc1,1,0.576461,2382 -168317,COc1cc(CNCc2cc(OC)ccc2OC)cc(OC)c1,0,0.4905277,3671 -168329,CSc1cccc(NC(=S)NC(=O)c2cccnc2)c1,0,0.17748675,15731 -168370,COc1ccc(OC)c(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)c1,0,0.52648115,3117 -168383,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.24799994,11161 -168387,CC(=O)Nc1ccc(OCC(O)Cn2cccn2)cc1,0,0.1646666,16721 -168394,COc1cccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)c1,0,0.41969916,5141 -168418,COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.18233277,15374 -168425,Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C,0,0.3164729,8158 -168428,COc1ccc(OC)c(CNc2c(C=O)c(=O)[nH]c3ccccc23)c1,0,0.55579895,2682 -168442,CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.14335278,18387 -168446,C[n+]1ccccc1/C=C/c1ccccc1Cl,0,0.6345777,1677 -168451,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1,0,0.20128004,14025 -168465,CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10575188,21089 -168466,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(O)cc3)ccc21,0,0.2362984,11840 -168469,Cc1ccc(F)c(NC(=O)CCOc2ccccc2C)c1,0,0.24805544,11158 -168472,COc1ccccc1CNc1cc(C)ccn1,0,0.2626593,10373 -168478,CC1(C)CC(NC(=O)c2ccccc2F)CC(C)(C)N1,0,0.16400541,16766 -168481,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.32446223,7857 -168484,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3CC(C)C)CC2)cc1,0,0.29806903,8848 -168491,CCOc1ccc(N=C2NC(=O)CS2)cc1,0,0.25940612,10536 -168499,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.15782301,17234 -168505,COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.37610796,6254 -168515,CCOCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.18163845,15417 -168532,Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.15100095,17785 -168545,Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.36318395,6612 -168580,Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.14095493,18570 -168588,Cc1ccc2c(c1C)OC(=O)CC2c1ccccc1,0,0.3550141,6879 -168590,CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.2746133,9826 -168595,Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.49684712,3560 -168601,CC(=O)N1CC(=O)N(c2ccccc2)C1=O,0,0.12401213,19826 -168610,CCNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.30680206,8510 -168616,Cc1ccc2c(c1)c1c3n2CCN(C=O)C3CCC1,0,0.6162428,1877 -168619,CC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19436698,14506 -168649,CC(C)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.11330648,20558 -168659,CCc1cc2c(=O)oc(-c3ccccc3F)nc2s1,0,0.6571324,1442 -168663,COc1cc(NC(=O)CN2C(=O)COc3ccccc32)cc(OC)c1,0,0.25503615,10761 -168666,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)Nc1ccccc1,0,0.22243336,12618 -168673,O=C(c1cccc(Cl)c1)N1CCCc2ccccc21,0,0.35296986,6930 -168675,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1,0,0.5649123,2542 -168681,O=[N+]([O-])c1cc(Cl)c(O)c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1,0,0.88716125,94 -168682,CSc1c(CC(=O)Nc2ccccc2)n(C)c2ccccc12,0,0.29382864,9012 -168685,CCOCCc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.2772707,9695 -168691,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)cc1,0,0.42690256,4968 -168694,COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)c(OC)c1,0,0.5314661,3029 -168700,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.19938111,14163 -168708,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.14878394,17969 -168720,CCOC(=O)CCc1c(C)nc(SCc2ccc(C(=O)O)cc2)c(C#N)c1C,0,0.35650826,6827 -168725,CCCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.30168912,8705 -168729,Cc1ccc(CNCc2ccc3c(c2)OCO3)c(C)c1,0,0.46510842,4147 -168739,Cc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1,0,0.5398493,2901 -168746,O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)o1,0,0.5306367,3045 -168758,COc1cccc(CNc2ccccn2)c1O,0,0.25416496,10819 -168766,CN1C(=O)c2ccccc2N(C)C1c1ccc(F)cc1,0,0.5067734,3400 -168798,CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1,0,0.2611376,10439 -168801,Nc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.22212958,12631 -168807,O=C(NCCc1ccccc1)c1c[nH]c2c(F)cccc2c1=O,0,0.30832213,8452 -168815,COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12,0,0.7986452,416 -168821,CNC(=O)N1c2ccccc2CCc2ccccc21,0,0.29275364,9063 -168835,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0,0.33918995,7350 -168844,O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1,0,0.65932876,1426 -168850,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O,0,0.46597943,4130 -168857,CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)CC1,0,0.17497031,15901 -168882,CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,0,0.43565044,4764 -168886,COc1cccc(NC(=O)COc2ccccc2)c1,1,0.21835002,12885 -168890,O=C(N/N=C/c1ccccc1)C(O)c1ccccc1,0,0.31949252,8033 -168894,Cc1cccc2c1c(N=NC(N)=S)c(O)n2C1OC(CO)C(O)C(O)C1O,0,0.52659446,3112 -168926,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1,0,0.2314133,12110 -168936,CCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.1303916,19370 -168939,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,0,0.6727136,1295 -168942,CCCc1cc(Nc2ccc(C)cc2)n2ncnc2n1,0,0.32616568,7798 -168947,COc1ccccc1C(=O)Nn1cnnc1,0,0.13916932,18723 -168957,O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.18627214,15071 -168977,COc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1,0,0.3483375,7081 -168978,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1,0,0.39067173,5840 -168981,COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.176323,15819 -168993,Cc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1C,0,0.28971052,9196 -168995,COCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.2160828,13059 -168998,Cc1cccn2c(=O)c(C=O)c(N3CCN(C)CC3)nc12,0,0.4156598,5244 -169004,CCOC(=O)C1CCCN(CCC(=O)Nc2cc(OC)ccc2OC)C1,0,0.11529343,20437 -169005,C=CCC(NCc1ccccc1)c1ccc(OC)cc1,0,0.31214872,8327 -169010,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.4540744,4339 -169017,COC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.16504952,16692 -169041,COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16734311,16516 -169049,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2,0,0.17018247,16297 -169054,Cc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.21146537,13371 -169066,C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.22786991,12306 -169081,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1,0,0.12979575,19409 -169091,O=C(Nc1cccc([N+](=O)[O-])c1)C1C2CCCCC21,0,0.17093875,16234 -169093,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1CC2,0,0.32146522,7955 -169101,CC(=O)Oc1ccc2occ(-c3ccccc3)c2c1,0,0.4026569,5532 -169107,CCSc1nc2sc3c(c2c(=O)n1CC)CCC3,0,0.44129127,4632 -169118,COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC,0,0.59184045,2182 -169124,O=C(Nc1cc(Br)ccc1O)C1CC(c2ccccc2Cl)=NO1,0,0.5065204,3405 -169135,COc1ccccc1NC(=O)Nc1ccc(C)cn1,0,0.23086472,12146 -169150,C=CCOc1ccccc1/C=N/NC(=O)Cc1ccc(C)cc1,0,0.56690884,2516 -169164,COc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.61894816,1852 -169166,COc1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.18959527,14854 -169177,Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1C,0,0.5916782,2184 -169185,COC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1,0,0.11619148,20382 -169188,COc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.3718394,6365 -169205,Oc1ccc(Nc2ncnc3ccccc23)cc1,0,0.5516458,2747 -169229,CC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.30922198,8420 -169234,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl,0,0.07397861,22721 -169245,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3)sc2c1,0,0.52696043,3104 -169246,CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.20471185,13803 -169248,COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1,0,0.42981508,4901 -169286,COc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.19500503,14465 -169288,CC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.28612036,9333 -169289,NC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.057875723,23122 -169306,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1Cl,0,0.27132908,9980 -169318,Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1,0,0.23889318,11684 -169346,COC(=O)C1(C)NC(c2ccccc2C)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.2322509,12059 -169354,Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c1,0,0.14152722,18525 -169364,COc1ccccc1NC(=O)C[n+]1ccccc1C,0,0.1638966,16775 -169371,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1,0,0.22042638,12731 -169393,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,0,0.7319626,813 -169423,CCOc1ccc2[nH]c3c(c2c1)CNCC3,0,0.48357052,3809 -169427,CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.11332409,20556 -169432,O=C(NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccc(F)c1,0,0.12198798,19969 -169434,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1,0,0.2746754,9824 -169471,COc1ccc(CNCc2ccc(F)cc2)c(OC)c1,0,0.4569514,4294 -169490,CCCNC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1,0,0.10204398,21337 -169504,FC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.523691,3158 -169518,CCOc1ccccc1CNCCc1ccc2c(c1)OCO2,0,0.403211,5507 -169521,C=CCN1C(=O)CSC1=Nc1ccc(C(=O)O)cc1,0,0.20801456,13568 -169526,Cc1ccc(NC(=O)CNC2CCCCC2)cc1Cl,0,0.25436854,10804 -169530,CCN1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.21361908,13224 -169548,Cn1c(=O)c2c(nc(NCCO)n2CCCc2ccccc2)n(C)c1=O,0,0.31661415,8153 -169554,COc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)c1,0,0.09568405,21706 -169565,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.2979347,8855 -169590,COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC,1,0.8049789,381 -169593,O=C(Nc1ccccc1N1CCCC1)c1ccccc1F,0,0.2724099,9934 -169600,CC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,1,0.5391761,2913 -169601,CCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.36171633,6655 -169604,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.222019,12638 -169605,Nc1nc2ccccc2n1CCOc1ccc(F)cc1,0,0.5268918,3108 -169614,O=C(CN1CCCCC1)c1c[nH]c2ccccc12,0,0.32835293,7722 -169616,CCOc1ccc(C2(C)CC(=O)N(C)C2=O)cc1,0,0.2686324,10112 -169621,COc1ccc2oc(=N)c(C(=O)Nc3ccc(Br)cc3)cc2c1,0,0.77259374,545 -169636,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.25244516,10923 -169642,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccnc2)c1,0,0.20744903,13602 -169686,COCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.17383906,15999 -169710,OCCCc1nc2ccccc2n1Cc1ccccc1,0,0.34365717,7209 -169718,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C(C)C)cc2)cc1,0,0.15660267,17328 -169732,C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.2901358,9183 -169734,CCN(CC)c1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1,0,0.46763563,4101 -169742,CCOC(=O)CNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.44582948,4523 -169745,CC(C)(C)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.21408677,13199 -169762,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.1318916,19262 -169769,O=C(O)CCn1c(-c2ccccn2)nc2ccccc21,0,0.15177512,17730 -169771,Cc1ccccc1C(N)c1ccncc1,0,0.1930262,14603 -169776,CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.3451305,7164 -169791,CCN1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1,0,0.18722203,15015 -169833,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.20764168,13587 -169834,COC(=O)C1(CO)NC(c2ccc(C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.15081032,17808 -169838,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccccc1,0,0.1665876,16565 -169847,COc1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1,0,0.09103656,21955 -169851,O=C(Oc1ccc(Cl)cc1)N1CCOCC1,0,0.14956342,17901 -169852,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F,0,0.05757804,23125 -169862,COc1ccc(OC)c(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1,1,0.8947114,72 -169870,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.2069347,13640 -169876,COc1ccc(CN2CCNCC2)cc1,0,0.30488172,8582 -169878,COc1cc(N)ccc1-c1cc2ccccc2oc1=O,0,0.7712017,553 -169887,C[n+]1ccccc1/C=C1\Sc2ccccc2N1CCO,0,0.56172246,2596 -169893,CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC,1,0.39423892,5754 -169908,CCOc1ccccc1NC(=O)C(C)SCc1ccccc1,0,0.26954508,10067 -169912,Cc1cccc(CCNCc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.5804263,2328 -169923,Cc1cc(C)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(C)c1,0,0.35693136,6815 -169926,CCC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2C)cc1,0,0.33836243,7387 -169936,Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.4428866,4592 -169945,COc1ccc(-n2c(C)nnc2SCC(=O)N2CCOCC2)cc1,0,0.051495045,23211 -169968,CSc1c(CC(=O)NCCCO)n(Cc2ccccc2)c2ccccc12,0,0.46012688,4225 -169980,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)cc1,0,0.2966687,8902 -169986,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.2599042,10504 -169987,O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1,0,0.34759715,7100 -169998,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1,0,0.23984031,11621 -170007,COCCC(=O)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.5640175,2564 -170026,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,0,0.7713918,550 -170030,CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1,0,0.43966857,4670 -170048,CCOc1ccc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.11100237,20715 -170051,COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.38024983,6121 -170057,CCN(CC)CCn1c(NC(=O)c2ccccc2O)nc2ccccc21,0,0.46254843,4184 -170075,CN=C1S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C,0,0.5150591,3276 -170089,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.16304736,16843 -170100,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(C)cc3)n2)cc1,0,0.60977536,1946 -170111,Cc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.7004149,1079 -170117,O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1,0,0.28524372,9367 -170131,O=[N+]([O-])c1ccc(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1,0,0.58692676,2236 -170133,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.0705331,22829 -170143,CCOc1ccc(-n2c(SCC(=O)NC)nnc2-c2ccco2)cc1,0,0.16542292,16668 -170144,CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.5281402,3085 -170161,C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccccc1,0,0.22575496,12423 -170162,CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.17779611,15700 -170170,O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1,0,0.45120052,4400 -170178,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.14516029,18250 -170181,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1,0,0.28821656,9254 -170190,O=C(Nc1nccs1)c1cccnc1,0,0.17063192,16260 -170191,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl,0,0.22078203,12715 -170210,COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1,1,0.8049095,384 -170217,Cc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.117769785,20281 -170223,COc1ccc2nc(NC(=O)c3ccccc3F)sc2c1,0,0.673968,1284 -170250,C=CCOc1cccc(/C=N/NC(=O)C(OC)c2ccccc2)c1,0,0.22031759,12743 -170253,Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1,0,0.17651197,15805 -170283,Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.68873054,1162 -170320,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCc2ccccc21,0,0.5131649,3299 -170332,CN(C)c1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.17753473,15726 -170335,Cc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1,0,0.5866901,2242 -170379,O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1,0,0.35527664,6872 -170390,CCOc1ccc(/C=N/NC(=O)C(O)c2ccccc2)c(O)c1,0,0.45044658,4416 -170400,CCOCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.20201457,13971 -170402,Cc1cc(C)c(C#N)c(Nc2cccc(C)c2C)n1,0,0.71398973,953 -170406,CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.11103621,20713 -170417,CCOc1ccc(N2C(=O)CC(C(C)c3ccccc3)C2=O)cc1,0,0.2975444,8870 -170420,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc(Cl)c1,1,0.7666467,580 -170428,Oc1ccc(NCc2cccs2)cc1,0,0.4311548,4873 -170448,COc1ccc(OC)c(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1,0,0.51928234,3224 -170464,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(F)cc3)n2)c1,1,0.7319577,814 -170475,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1,0,0.13495351,19061 -170476,CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.30747402,8486 -170483,COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.13172776,19273 -170485,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1F,0,0.10139862,21373 -170515,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1,0,0.42982158,4899 -170525,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.48501056,3773 -170527,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.5084824,3375 -170528,COc1ccc(N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1,0,0.36322114,6611 -170531,COc1ccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.32339516,7893 -170536,COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC,0,0.43941206,4678 -170547,COC(=O)c1cn(C(=O)c2ccccc2F)c2ccccc12,0,0.25598916,10714 -170549,Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.33191797,7585 -170557,COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.38847536,5898 -170561,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(F)cc1,0,0.23456092,11936 -170570,COc1ccc(OC)c(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1,0,0.19369088,14549 -170579,c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.8077178,366 -170602,COCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1,0,0.6383235,1648 -170612,O=C(NCCO)N1c2ccccc2Sc2ccccc21,0,0.31351405,8274 -170613,CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.34835386,7080 -170620,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1,0,0.28475627,9386 -170625,Cc1nc2c(nnn2Cc2c(Cl)cccc2Cl)c(=O)[nH]1,0,0.42506284,5012 -170626,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19873735,14213 -170633,CC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0,0.23648155,11830 -170651,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.1366541,18932 -170652,Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O,0,0.49035844,3676 -170679,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.14059554,18596 -170680,CC(C)(C)NC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.19851217,14237 -170686,CN(C)C(=O)Oc1ccc(NC(=O)N2CCOCC2)cc1,0,0.064224854,23007 -170689,COc1ccc(CCN(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.16929513,16354 -170691,CCCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.28636354,9325 -170717,Cn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O,0,0.4537517,4349 -170723,Cc1cc(C)cc(N=C2NC(=O)CS2)c1,0,0.37929404,6149 -170725,CCC(C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.19363031,14552 -170730,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21,0,0.27501073,9804 -170744,Cc1ccc(Nc2cc(C)nc3ncnn23)c(C)c1,0,0.2549483,10773 -170745,Cc1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.29165587,9102 -170748,O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)CC1,0,0.35241994,6951 -170756,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16353521,16810 -170761,COc1cccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1,0,0.24294728,11433 -170769,COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c(OC)c1,0,0.3881121,5911 -170773,O=C(N/N=C/c1cc(O)ccc1Br)c1cccnc1,0,0.4858511,3754 -170777,COc1ccc(CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.32603884,7804 -170779,CCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.093976475,21806 -170783,CCc1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O,0,0.39450726,5749 -170801,C#CC(CCN1CCCCC1)(OC)c1ccccc1,0,0.20791942,13573 -170805,COc1ccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)cc1,0,0.61067295,1931 -170806,CN(C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.7024269,1052 -170824,CCCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.33995155,7325 -170839,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1,0,0.14931417,17928 -170852,OC(COc1ccc(Br)cc1)CN1CCN(c2ccccc2)CC1,0,0.5397346,2905 -170855,CCN(CC)C(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.39598522,5695 -170868,Cc1ccc2cc(C=O)c(N3CCOCC3)nc2c1C,0,0.61823297,1857 -170876,C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC,0,0.6280547,1759 -170888,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1,0,0.20790316,13574 -170898,COCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.2118195,13343 -170907,COc1ccc(-c2csc(NC(=O)C(CC(=O)O)N3CCOCC3)n2)cc1,0,0.14012215,18631 -170909,COC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.2797003,9582 -170912,O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1F,0,0.3516078,6979 -170916,NC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.42576987,4995 -170943,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.09341651,21833 -170955,CCC(=O)Nc1nc(C)c(C(=O)Nc2cccc(Cl)c2)s1,0,0.413116,5298 -170963,COC(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21,0,0.81699914,319 -170980,CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.47316542,3994 -170996,CC(=O)c1ccc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)cc1,0,0.8473583,208 -171017,CCS(=O)(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1,0,0.09725455,21610 -171018,O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)n1)c1cccc([N+](=O)[O-])c1,0,0.44498312,4541 -171024,COc1ccc(OC)c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1,1,0.69973016,1083 -171026,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1,0,0.311639,8347 -171039,CC(C)CC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.65290576,1485 -171089,CC(=O)N1c2ccccc2Sc2ccccc21,0,0.37844408,6174 -171102,Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.11783753,20274 -171109,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.136541,18941 -171120,NC1=NC(=O)/C(=C/c2ccc(Br)cc2)S1,0,0.6538754,1479 -171121,Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1,0,0.4611213,4207 -171129,COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O,0,0.45590508,4308 -171144,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15721038,17273 -171166,Cc1nc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1,0,0.6981122,1094 -171181,COc1ccc(Br)cc1CNc1ccccc1,0,0.40890017,5381 -171185,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13634129,18960 -171190,COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O,0,0.7644533,594 -171197,CCc1nccn1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.18575737,15112 -171201,Cc1cccc(NC(=O)CCN2CCCCC2)c1,0,0.20125358,14028 -171203,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1,0,0.36672202,6520 -171237,CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)NNC(=O)c2ccncc2)c1,0,0.20893362,13516 -171254,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.19164468,14711 -171290,COc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.43640584,4746 -171299,COc1cc2c3c([nH]c2cc1F)C(=O)NCC3,0,0.5450553,2824 -171300,COc1c(F)cc2[nH]c3c(c2c1F)CCNC3=O,0,0.47961482,3878 -171303,NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.19461821,14493 -171314,COc1cccc(C2=CC(=O)CC(c3ccco3)C2)c1,0,0.44731742,4487 -171323,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N21,1,0.6681975,1345 -171337,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.14103952,18565 -171339,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.49036062,3675 -171354,COc1cc(F)c(C(=O)NC(C)(C)CO)cc1OC,0,0.17807518,15673 -171362,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.08607504,22216 -171365,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.18753526,14986 -171368,O=C1NC(O)(c2ccccc2)Oc2ccccc21,0,0.45547307,4319 -171370,Cc1c(CCCC(=O)O)sc(N)c1C(=O)c1cccc(C(F)(F)F)c1,0,0.6228551,1809 -171379,O=C1C=C(c2ccccc2)CC(c2ccc(F)cc2)C1,0,0.6319794,1709 -171380,OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1,0,0.54997694,2769 -171396,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.35172975,6973 -171399,O=C1C=C(c2cccnc2)CCC1,0,0.24429286,11360 -171421,CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.64901227,1526 -171450,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.10786881,20950 -171456,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.09877938,21536 -171479,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.2688569,10100 -171489,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0,0.29114854,9126 -171491,CN(C(=O)OC(C)(C)C)c1ccc(-c2nc3ccccc3s2)cc1,0,0.6101035,1942 -171520,COc1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)n2)cc1OC,0,0.6076908,1975 -171535,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)cc1,0,0.55270374,2733 -171552,Cc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1,0,0.17455865,15936 -171558,CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.27345142,9880 -171566,CCOc1cc(/C=C/c2cccc[n+]2C)ccc1O,0,0.7108827,980 -171575,O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1,0,0.7923622,439 -171581,COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl,1,0.7813235,488 -171585,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)CCC(=O)O)CC2,0,0.15649983,17343 -171613,Cc1cccc(C(=O)c2cn[nH]c2-c2ccccc2O)c1,0,0.6307117,1725 -171618,O=C1CN(O)C(c2ccccc2Cl)=c2cc(Br)ccc2=N1,1,0.5987632,2091 -171632,COC(=O)[C@H](C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.1999364,14126 -171640,COc1cc2c(cc1OC)CN(CCOc1ccc(Br)cc1)CC2,0,0.55264145,2734 -171642,CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.5538871,2714 -171644,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1,0,0.11367131,20534 -171657,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1O,0,0.23728813,11786 -171664,COc1ccc(-c2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1OC,0,0.76427966,598 -171674,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1C,0,0.44038257,4652 -171679,O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.15686989,17304 -171694,C[C@@H]([C@H](O)c1ccccc1)N(C)C(=S)Nc1ccccc1,0,0.33757305,7413 -171703,O=C(C1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCCCC1,0,0.17115128,16222 -171705,CCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15274976,17639 -171719,COc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.21625456,13042 -171732,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1,0,0.14828034,18003 -171737,COc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1OC,0,0.12625226,19676 -171741,COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccc(Br)cc23)cc(OC)c1OC,0,0.44441807,4554 -171771,Cc1cccc(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.71258575,970 -171772,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c32)c1C,0,0.1983128,14251 -171788,COc1ccc([C@H]2/C=C\CN(C(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.47117963,4030 -171798,Cc1nc2c(Cl)cccc2c2c1CC(CBr)O2,0,0.6233982,1806 -171804,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1,0,0.3434891,7217 -171826,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@H]1O)[C@@H]23,0,0.28860727,9236 -171830,CCOC(=O)/C=C/c1ccccc1S(=O)(=O)NC(C)(C)C,0,0.35476965,6887 -171833,COc1ccc(CN2[C@@H](CC(=O)O)c3cc(F)ccc3S2(=O)=O)cc1,0,0.24658093,11239 -171843,CC(C)(C)Cc1nnc(NC(=O)CSc2ccccc2)s1,0,0.26580885,10230 -171847,COc1ccc(OC)c(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1,0,0.26857355,10115 -171856,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)c1,0,0.4758724,3952 -171876,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1O,0,0.3771582,6219 -171911,Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc12,0,0.08310595,22359 -171925,COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O,0,0.6347967,1674 -171936,CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.34657782,7129 -171950,Fc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.50707984,3396 -171972,COC(=O)[C@H](CCSC)NC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.22099195,12700 -172002,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCCC(C)C)S(=O)(=O)c2ccccc21,0,0.14722008,18099 -172016,CNC(=O)N(O)C1N(/N=C/c2ccc(C)cc2)C(=S)SC1(C)C,0,0.18702544,15025 -172017,CCCCN1C(=O)N(c2ccccc2Cl)C(C)(O)CC1(C)C,0,0.25391772,10838 -172025,COc1cccc(-c2coc3cc4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1,0,0.5033293,3463 -172030,Cc1ccc(C)c(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.7751232,530 -172035,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C,0,0.17916165,15594 -172042,COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OC,0,0.21175463,13349 -172044,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccc(OC)cc2)SC1(C)C,0,0.1639523,16769 -172051,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.18925959,14876 -172065,O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccc(Cl)c(Cl)c1,0,0.10496096,21144 -172067,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1,0,0.22610131,12405 -172068,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.27909458,9608 -172091,COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.15496576,17456 -172095,COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1,0,0.18402584,15233 -172108,COc1cccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1,0,0.320052,8010 -172111,CCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.6429488,1602 -172118,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3O)cc2[nH]1,0,0.1945425,14497 -172120,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.30783907,8473 -172121,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1,0,0.14135322,18541 -172153,CCC1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12,0,0.40054038,5581 -172179,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.19210453,14669 -172199,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.8482472,204 -172206,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1,0,0.5668937,2517 -172217,NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21,0,0.3385267,7381 -172219,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)ccc3OCC)nc12,0,0.22555222,12434 -172225,Cc1ccc(NC(=O)/C=C/C(=O)O)c(NC(=O)c2ccccc2)c1,0,0.45083708,4408 -172242,COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.09406977,21800 -172262,Cc1ccccc1-c1noc(CCC(=O)NCCc2ccccc2)n1,0,0.18771769,14972 -172269,COc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1,0,0.22311904,12564 -172276,COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O,0,0.48151872,3834 -172291,CC(C)CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.24840674,11142 -172331,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(F)cc1,0,0.22637305,12389 -172336,CCC(C)(C)NC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cc1,0,0.129068,19453 -172337,CCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.55332834,2722 -172377,COC(=O)C(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(C)C,0,0.06897023,22880 -172418,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccc(Cl)c1Cl,0,0.44355157,4577 -172427,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2C)c1O,0,0.5656868,2533 -172432,O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccn2)CC1,0,0.1984788,14239 -172433,C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=O,0,0.6706384,1318 -172492,CCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.2745754,9828 -172518,CCNc1nc(OC)nc(N(OC)S(=O)(=O)c2ccc(C)cc2)n1,0,0.27364486,9860 -172527,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,0,0.17532298,15874 -172542,O=C(O)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.21425991,13186 -172554,O=C(CC(=O)NCc1ccc(Cl)cc1)NCc1ccccc1,0,0.18616028,15083 -172572,COc1ccc(Cl)cc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.30789587,8469 -172583,COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1,0,0.4708217,4037 -172600,COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1,0,0.49667087,3564 -172602,CNC(=O)N(O)C1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C,0,0.19016817,14801 -172604,CCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,1,0.5730645,2437 -172610,FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2,0,0.2158282,13070 -172611,CCOC(=O)Cc1nnc(NCc2ccccc2)c2ccccc12,0,0.3440526,7195 -172621,CNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1,0,0.67727166,1244 -172630,FC(F)(F)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,1,0.58408684,2277 -172637,Fc1c(F)c(-n2nnc3ccccc32)c(F)c(F)c1Cl,0,0.6440162,1585 -172649,O=c1cc(-c2ccccc2)c2cc(Cl)ccc2[nH]1,0,0.7403495,750 -172651,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O,0,0.097664565,21592 -172653,CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CO1,0,0.3242793,7863 -172667,CSc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.49762475,3548 -172676,COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.3297591,7666 -172681,CCOC(=O)c1c(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])sc2c1CCCC2,0,0.43342105,4816 -172684,CCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.37741178,6201 -172691,C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43CO)C1CCC2=O,0,0.29247984,9077 -172696,Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.54367316,2844 -172697,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0,0.66750526,1351 -172710,Oc1ccccc1Oc1ncc(Br)c(Cl)n1,0,0.5311546,3036 -172711,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.15988947,17073 -172717,COc1cc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc(OC)c1OC,0,0.58947396,2203 -172732,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.392418,5803 -172755,CCc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1,0,0.8729074,140 -172779,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)cc1,0,0.3273276,7754 -172780,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.5408762,2884 -172783,C[C@]12CCC(=O)CC1CCC1C2CC[C@]2(C)C(OC(=O)CCC(=O)O)CCC12,0,0.20958522,13480 -172788,CC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.33565265,7478 -172810,CC(=O)N1c2ccccc2-c2nc3ccccc3n2C1C,0,0.42774665,4950 -172819,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,0,0.18980664,14830 -172820,COc1cccc(CSc2nnc(-c3ccncc3)n2N)c1,0,0.13049887,19363 -172845,Cc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1,0,0.39522406,5724 -172859,CC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1,0,0.1530953,17609 -172873,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,0,0.6759582,1264 -172882,C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1,1,0.87341946,138 -172884,Cc1nn2c(N3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1,0,0.64681405,1559 -172897,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1CCO,0,0.23865192,11709 -172902,Oc1c(Br)cccc1/C=N/c1ncn[nH]1,0,0.47861126,3892 -172911,C[C@]12CCC(=O)C=C1CC[C@@H]1C2[C@H](O)C[C@]2(C)C(=O)CCC12,0,0.23657599,11826 -172920,O=c1cc(CN2CCOCC2)c2ccc(O)c(O)c2o1,0,0.24346028,11405 -172926,Cc1nc(Nc2cccc(F)c2)c2oc3ccccc3c2n1,0,0.87777877,124 -172927,CCOC(=O)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.23159403,12097 -172933,COCCCNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.85786676,178 -172934,COc1ccc(OC)c(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])c1,0,0.7995979,408 -172954,O=C(c1ccccc1Br)N1CCN(c2ccccn2)CC1,0,0.19943808,14157 -172957,CCC(C)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.067181386,22923 -172969,Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.11765643,20287 -173022,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.48375055,3803 -173027,COCCCN1CC(=O)N2C(c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.381465,6089 -173031,COc1ccc(C2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1,0,0.6063713,1994 -173035,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.5988325,2089 -173043,Cc1cccc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.24979584,11081 -173045,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.25179073,10964 -173048,COc1cc(NC(=O)c2ccc(Cl)cc2)c2ncccc2c1,0,0.69019043,1145 -173072,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.3455987,7151 -173106,COc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1,0,0.781804,487 -173144,COc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1,0,0.29325458,9042 -173150,COCCN1CCn2c(nc3cc(NC(C)=O)ccc32)C1,0,0.21567482,13078 -173158,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.39517042,5726 -173164,COC(C/C=C\[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.36729777,6505 -173168,COC(C[C@@H](O)C[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.21787798,12924 -173173,COc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.51273954,3308 -173181,CCCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,0,0.2141525,13192 -173182,COCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.39871183,5636 -173202,CC(C)(C)C(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.24017319,11599 -173207,Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1-c1ccccc1,0,0.32258788,7920 -173224,CCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.22942358,12217 -173230,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,0,0.43033212,4887 -173240,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCO)c(C)c32)c1C,0,0.27161476,9970 -173247,CCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,0,0.7665439,581 -173270,CCOC(=O)COn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.3232995,7895 -173277,C=CCOn1c(=O)c(-c2ccc(OCC)cc2)[n+]([O-])c2ccccc21,0,0.51175296,3326 -173279,CCc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1,0,0.40286964,5524 -173282,COc1ccc(CC(=O)NCCCc2ccccc2)cc1OC,0,0.14431465,18307 -173284,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCN(C)C3,0,0.465943,4131 -173286,C=CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.46909812,4070 -173291,CCOC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.36675724,6518 -173292,COc1ccc(CC(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.21462654,13158 -173298,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)c(Cl)c1,0,0.50777346,3382 -173304,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3c(F)cccc3Cl)ccc12,0,0.37185907,6362 -173310,COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccn2)c1,0,0.5717572,2454 -173327,CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.06471342,22994 -173330,COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)n2)cc1,0,0.6657713,1369 -173347,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2CCCc1ccccc1,0,0.1724536,16115 -173356,COC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC,0,0.12006924,20115 -173362,Cc1cc(C)c2c(CN3CCCCC3)cc(=O)oc2c1,0,0.45234033,4374 -173364,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C,0,0.12426802,19809 -173369,CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C)n1,0,0.6945402,1116 -173389,O=C(CCCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.36207363,6648 -173394,CCc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,0,0.373696,6311 -173400,C=CCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.21213652,13328 -173419,O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccccc2Cl)=NO1,0,0.50224185,3474 -173420,Cc1c(C)n(-c2ccccc2)c2ncnc(NCCCN(C)C)c12,0,0.4343023,4797 -173439,Cc1cccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)c1,0,0.76917225,561 -173447,COc1ccccc1N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.6617822,1400 -173450,O=C(CCC(=O)N/N=C/c1ccc(Br)o1)N/N=C/c1ccc(Br)o1,0,0.59819216,2100 -173460,N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2,0,0.41574794,5238 -173478,COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCO)cc1,0,0.5362385,2953 -173486,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)c(C)c1,0,0.3089904,8426 -173492,COCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O,0,0.33325326,7555 -173494,N#C/C(=C/Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.4464005,4511 -173516,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21,0,0.27487805,9812 -173534,CCc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.32994592,7659 -173542,Nc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.29304412,9053 -173549,COc1ccc(C(CC(=O)Nc2nccs2)C(C)C)cc1,0,0.16617782,16604 -173554,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.6834915,1193 -173555,COc1cc(/C=N/n2nnnc2N)ccc1OC(C)C,0,0.29445443,8985 -173560,COc1ccc(NC(=O)CC(c2ccco2)C(C)C)cc1,0,0.22043078,12729 -173573,Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)O)cc1,0,0.4517668,4386 -173582,COC(=O)Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.2045072,13820 -173585,CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C(C)C)OC2,0,0.38491973,6007 -173604,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(Cl)ccc21,0,0.3920758,5811 -173611,COc1ccc(OC)c(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1,0,0.44695738,4493 -173628,CC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.25947034,10531 -173639,COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N23)cc(OC)c1OC,0,0.4137973,5282 -173641,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.77186805,548 -173646,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.14694597,18116 -173655,COc1ccc(-c2noc3c2-c2nc(C(C)C)sc2CC3)cc1,0,0.7732962,541 -173669,O=C(Cc1ccncc1)N[C@H](CO)Cc1ccccc1,0,0.14062825,18595 -173693,O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.54079735,2885 -173716,CC(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2,0,0.09081814,21961 -173732,COc1ccc(-c2coc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1,0,0.5108918,3341 -173737,O=C(NCC1CCCO1)c1cc2cc(F)ccc2[nH]1,0,0.22244258,12616 -173750,COCCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.16542056,16669 -173752,NC(=O)c1c(N)sc2c1CCCC2,0,0.28796965,9258 -173761,CCOn1c(=O)c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc21,0,0.61000514,1943 -173769,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)ccc1O,0,0.75286114,676 -173806,Cc1c(C)n(CCCN(C)C)c2ncnc(NCc3ccccc3)c12,0,0.4237074,5060 -173816,CCCc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.37678638,6228 -173823,Cc1cc(C)c2c(Cn3ccnc3)cc(=O)oc2c1,0,0.394909,5734 -173833,CN1C(=O)C(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21,0,0.3964114,5684 -173837,C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cc(OC)c(OC)c(OC)c3)N2C1=S,0,0.66139925,1404 -173852,COc1cccc2[nH]c(C(=O)NCC3CCCO3)cc12,0,0.18925565,14877 -173855,CN(C)c1ccc(NC(=O)Cc2ccccc2)c2ccccc12,0,0.5209891,3201 -173859,CCC(C(=O)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1,0,0.31099382,8372 -173913,CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O,0,0.074353576,22709 -173917,Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc12,0,0.15298629,17618 -173921,COc1ccc(CC(O)CC2c3c(cc4c(c3OC)OCO4)CCN2C)cc1,0,0.5789806,2343 -173926,COc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1,0,0.59470147,2142 -173965,COc1cc2oc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC,1,0.8403348,233 -173968,CCCCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.29545555,8947 -173979,COc1cc2[nH]c(C(=O)N3CCN(C)CC3)cc2c(OC)c1OC,0,0.3742492,6296 -173994,CC(C)n1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14767304,18066 -174045,FC(F)(F)c1ccccc1N1CC1c1ccncc1,0,0.20023301,14103 -174073,Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1,0,0.30209807,8689 -174075,COC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.15347265,17579 -174081,CN1CC(C(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C1,0,0.44927415,4443 -174101,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1Cl,0,0.34581223,7147 -174110,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)cc1,0,0.11504722,20455 -174114,CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1,0,0.3248394,7841 -174117,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.16012387,17049 -174134,CN(C)C(=O)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,0,0.13342518,19161 -174154,COc1cccc(CSCC(=O)NCCc2ccccc2)c1OC,0,0.14797963,18041 -174165,CCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.4359236,4755 -174169,O=Cc1c(C(=O)O)n(Cc2ccc(F)cc2Cl)c2ccccc12,0,0.66931087,1334 -174171,CC(C)CC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1,0,0.62812,1755 -174174,O=C(C[n+]1ccccc1)N/N=C/c1ccccc1C(F)(F)F,0,0.3247597,7843 -174176,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1,0,0.19787757,14280 -174178,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1,0,0.17051752,16269 -174190,CCC(C(=O)O)n1c2ccccc2c2cn[nH]c(=O)c21,0,0.20934132,13494 -174219,COc1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1,0,0.38188177,6082 -174230,CCOCCCNC(=O)CCc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12,0,0.08889592,22071 -174234,COCCNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.10935427,20852 -174242,O=C(O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.12402008,19824 -174252,O=C(c1ccccc1Br)N1CCN(c2ncccn2)CC1,0,0.19953194,14154 -174264,CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC,0,0.123586275,19863 -174276,Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)c(C)c1NS(C)(=O)=O,0,0.2900542,9186 -174278,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1,0,0.34717566,7110 -174287,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)C1,0,0.4351135,4779 -174300,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,0,0.44871247,4458 -174309,CC12CCCC[C@@H]1CCC1C2CCC2(C)C1CC[C@@]2(O)CNCCO,0,0.2798203,9575 -174322,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)s1,0,0.27456534,9829 -174337,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1,0,0.22837012,12273 -174354,CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.38693494,5949 -174361,COC(=O)C1CN(C(=O)COc2ccc(Cl)cc2C)c2ccccc2O1,0,0.29956105,8790 -174366,Cc1cc(Cl)ccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.2586335,10578 -174375,CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.3815359,6088 -174392,O=C1CN(C(=O)/C=C/c2ccccc2)CCN1,0,0.4459752,4518 -174395,CCCCN(CC)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.11163892,20669 -174399,CCN(CC)CCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.08269152,22386 -174417,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.17834903,15653 -174430,CCc1nc(NC(=O)c2sc(C)nc2C)sc1C(=O)OC,0,0.37734714,6204 -174432,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC,0,0.44675702,4500 -174435,CCOC(=O)CNC(=O)CN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.13424477,19104 -174436,COCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.0763882,22645 -174445,O=C(N/N=C/c1cccc2ccccc12)c1cccs1,0,0.5839902,2279 -174448,CCCn1c2ccccc2c2cnn(CC(=O)N(CC)CC)c(=O)c21,0,0.102287635,21313 -174449,COCCCNc1ncnc2c1nc1n2CCCC1,0,0.32986316,7662 -174451,COCCNc1ncnc2c1nc1n2CCCC1,0,0.31242865,8317 -174454,CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,0,0.3235514,7889 -174483,Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.45589286,4309 -174484,CCn1c(C(=O)O)c(CC(=O)Nc2ccc(Br)cc2C)c2ccccc21,0,0.43970668,4669 -174487,Cc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1,0,0.7458176,714 -174489,CCC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1ccccc1,0,0.2085848,13536 -174505,Cc1ccc(N2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.17255284,16105 -174506,COc1ccc(OC)c(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.4877294,3725 -174509,CCCn1c2ccccc2c2cnn(CC(=O)NCCN(C)C)c(=O)c21,0,0.05118001,23218 -174522,COc1ccc(C(O)(C(C)C)C(CN2CCOCC2)c2ccccc2)cc1,0,0.480202,3860 -174526,COc1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1OC,0,0.27816984,9651 -174527,COc1cc2c(cc1NC(=O)COCC(=O)O)oc1ccccc12,0,0.2614999,10419 -174592,CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccccc1,0,0.46695742,4115 -174602,O=C(O)c1cccnc1SCc1cccc(Br)c1,0,0.16073476,17010 -174612,COc1ccc(-n2c(/C=C/c3cccc(F)c3)nc3ccccc3c2=O)c(OC)c1,0,0.8945135,74 -174616,CCOCCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.34634578,7134 -174629,Cc1c(C)c2cc3c(C)coc3cc2oc1=O,0,0.63618565,1660 -174633,CCc1ccc(-n2cnc3cc(C(=O)NCC(OC)OC)ccc32)cc1,0,0.20458175,13812 -174636,CCCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.530186,3051 -174654,COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.18068816,15488 -174668,O=C(O)CN1CCN(Cc2ccc(F)cc2)C1=O,0,0.13778655,18849 -174681,COc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.39465588,5743 -174702,COc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)c(OC)c1,0,0.14352462,18373 -174714,COC(=O)C1CN(C(=O)COc2ccccc2C)c2ccccc2O1,0,0.18730576,15008 -174722,Cc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.102912664,21268 -174726,CCOCCCNC(=O)c1cc2c(s1)-c1ccccc1SC2,0,0.5662284,2526 -174730,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C(C)(C)C)CC2,0,0.38616407,5972 -174744,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCCCOC(C)C)c(C)nc32)cc1,0,0.2420573,11487 -174756,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,0,0.15658887,17330 -174773,COc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.45875376,4253 -174792,CCn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.39650849,5679 -174797,C=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.6986549,1090 -174799,CCc1ccccc1-n1nnc(-c2ccccc2)n1,0,0.30643663,8524 -174801,COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1,0,0.35615075,6836 -174803,Cc1ccc(CNC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1,0,0.41427666,5273 -174807,CC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1,1,0.46555632,4138 -174812,COc1ccc(CNC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1,0,0.47316992,3993 -174813,COc1ccc(Br)cc1CNC(=O)Cc1cccs1,0,0.14270622,18436 -174817,COc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1OC,0,0.078130834,22578 -174838,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],0,0.42027742,5128 -174848,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)ccc1O,0,0.75536156,666 -174864,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.17598072,15838 -174870,CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.40003356,5599 -174881,Cc1cc(C)c2c(c1)c1nnc(SCCN3CCOCC3)nc1n2C,0,0.2674229,10152 -174882,COc1ccc2cc(C(=O)NCc3ccccc3)[nH]c2c1,0,0.32426906,7864 -174889,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1F)CC2,0,0.37726393,6210 -174890,CCCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,0,0.43821672,4710 -174894,Cc1ccc(-c2cnn3c(N4CCOCC4)cc(C)nc23)cc1,0,0.44338563,4581 -174904,CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccccc1,0,0.33655193,7444 -174907,COc1ccc(-c2cn[nH]c2-c2ccc(O)cc2O)cc1OC,0,0.7249837,869 -174915,COc1ccc(-c2c(NC(=O)CC(C)C)n(C)c3ccccc3c2=O)cc1OC,0,0.25215548,10939 -174923,CCC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.45440426,4334 -174936,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1F)NCC2,0,0.6496592,1522 -174941,COc1ccc(-c2nc3c(s2)CN(S(C)(=O)=O)CC3)cc1OC,0,0.3499701,7030 -174949,CCn1cc(C(=O)N[C@H](C(=O)NCCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.1268509,19627 -174963,COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c(OC)c1,1,0.7452116,717 -174977,CCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.2107807,13409 -175004,COc1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1,0,0.63297176,1697 -175006,COc1ccc(-c2c(C)nn3c(N4CCOCC4)cc(C)nc23)cc1OC,0,0.45390028,4345 -175017,Cc1nnc2sc(-c3cccc(F)c3)nn2c1=O,0,0.1785606,15637 -175018,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCOC)c(=O)c2cc3c(cc21)OCO3,0,0.097642645,21593 -175028,O=C(COc1ccc2ccccc2c1)N[C@@H](C(=O)O)c1ccc(O)cc1,0,0.3367953,7435 -175033,Cc1c(C(=O)O)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,0,0.2776624,9674 -175042,CCOC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.2707715,10007 -175047,Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.742305,737 -175062,CC(C)c1cc(=O)n2[nH]c(SCc3ccccc3Cl)nc2n1,0,0.3884742,5899 -175064,COCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.115997,20393 -175071,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1,0,0.77510333,531 -175096,Nc1cc(=O)[nH]c(SCC(=O)c2ccc(O)cc2O)n1,0,0.32129523,7959 -175118,NCC(O)CN1CCN(Cc2ccccc2)CC1,0,0.2554844,10740 -175127,N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1,0,0.7671181,574 -175129,COC(=O)C1(C)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.18381518,15250 -175130,C=CCNC(=O)CN1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.30316666,8649 -175133,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1,0,0.23071852,12156 -175137,Cc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1C,0,0.3301444,7650 -175148,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(Br)cc1,0,0.5503585,2764 -175162,O=C(O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.3772014,6213 -175219,CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC,0,0.6547034,1470 -175220,NS(=O)(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.15906703,17134 -175223,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1,0,0.24366298,11390 -175234,Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,0,0.42175838,5092 -175248,Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.42666793,4978 -175251,O=C(CNCc1cccs1)Nc1ccc(OC(F)(F)F)cc1,0,0.2388218,11693 -175262,O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1ccc(C(=O)O)cc1,0,0.8081598,362 -175263,Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C,0,0.6719254,1305 -175265,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.49454868,3600 -175270,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.13361055,19146 -175274,Nc1cccc(C(=O)NCCNC(=O)c2cccc(N)c2)c1,0,0.19864321,14222 -175284,O=C(O)c1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.24105605,11543 -175297,CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1,1,0.8690704,150 -175304,O=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.11404867,20511 -175319,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(Cl)cc1,0,0.2796615,9584 -175327,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.5333346,2999 -175328,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)ccc1Cl,0,0.34235248,7256 -175339,Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)C(C)C)ncnc32)cc1,0,0.11101491,20714 -175341,COc1cc(/C=N/NC(=O)c2ccncc2)c([N+](=O)[O-])cc1OC,0,0.3675272,6498 -175361,COc1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.4954321,3588 -175362,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cl)c3)sc2c1,0,0.66415393,1380 -175370,CCOc1cc(CNCCc2cccc(F)c2)ccc1OC,0,0.39542097,5719 -175386,CC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.39843652,5642 -175392,CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2nc1C,0,0.4591001,4248 -175393,COc1ccc(-n2ncc3c(SCC(=O)NNC(C)=O)ncnc32)cc1,0,0.14973886,17889 -175397,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,0,0.4806203,3853 -175403,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccc(F)c(Cl)c1,0,0.177039,15768 -175409,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.31453967,8224 -175415,C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC,0,0.5746217,2414 -175424,Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.31544772,8195 -175429,COc1ccc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc1OC,0,0.20837125,13546 -175444,CCSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.2179418,12918 -175447,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.14088118,18575 -175448,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(O)cc1,0,0.30418596,8602 -175460,COc1ccc2nc(C)cc(Nc3ccc(C(=O)O)cc3)c2c1,0,0.5657885,2532 -175463,COc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1O,0,0.67730325,1243 -175465,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(/O)c1ccccc1,0,0.17840487,15647 -175482,COc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1OC,0,0.5043783,3441 -175496,CN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1,0,0.22714902,12344 -175517,CSC(=NC#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.30893773,8430 -175552,COC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.49004135,3679 -175559,CCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1,0,0.23768426,11756 -175571,CCNC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.3522381,6958 -175580,CO/N=C(/COc1ccc(F)cc1)c1ccc(OC)cc1,0,0.39743778,5659 -175598,Cn1c(N2CCOCC2)c(C#N)c2ccccc21,0,0.26002333,10501 -175599,CCOC(=O)c1cnc2c(OC)cccc2c1Oc1ccccc1,0,0.6671879,1357 -175605,CNC(=O)c1cc(C(=O)c2ccc(F)cc2C(F)(F)F)c[nH]1,0,0.51070124,3344 -175608,Cc1nnsc1S(=O)c1ccc(Cl)cc1,0,0.37405765,6302 -175619,N#Cc1cnc2nc(SCc3ccccc3)nn2c1,0,0.23802876,11734 -175620,COc1ccc(CNc2ncccc2[N+](=O)[O-])cc1,0,0.3031668,8648 -175633,NC(=O)CN1C(=O)C(=O)N(Cc2ccc(F)cc2)C1=O,0,0.19336554,14576 -175657,CC(O)c1ccc(Oc2cnccn2)cc1,0,0.24671465,11232 -175658,C#CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.20565572,13722 -175705,COc1ccc(CNS(=O)(=O)NCc2ccccc2F)cc1,0,0.27506903,9799 -175706,O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.49971452,3516 -175711,CCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.3693727,6432 -175745,O=C(CC(C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1,0,0.517366,3247 -175751,O=C(O)CC(c1cccc(O)c1)N1Cc2ccccc2C1=O,0,0.21626247,13041 -175755,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,0.23855595,11715 -175795,CC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O,0,0.47213417,4009 -175804,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.2504853,11043 -175812,Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(=O)[nH]1,0,0.37474144,6284 -175821,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1,0,0.31883043,8060 -175836,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0,0.30170816,8702 -175857,CN(C)C(=O)c1cc(C(=O)c2ccccc2F)c[nH]1,0,0.16335669,16821 -175864,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1,0,0.35993686,6707 -175865,Cc1[nH]c(C(=O)O)c(C#N)c1C(=O)c1ccccc1,0,0.19180334,14698 -175882,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,0,0.4249235,5017 -175889,CC(=O)Nc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.6936711,1122 -175900,COc1ccc(OC)c2nc(-c3cccnc3)ccc12,0,0.6101218,1941 -175902,COC(=O)c1ccccc1Oc1ccc(NC(=O)c2ccco2)cc1,0,0.38713247,5942 -175909,COc1ccc(NCCC(O)c2ccc(Cl)cc2)cc1,0,0.46910143,4069 -175942,COC(=O)COc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1,0,0.68036,1214 -175955,CN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1,0,0.22710972,12347 -175956,COc1cc2ncnc(NCc3cccc(F)c3F)c2cc1OC,0,0.67827713,1232 -175998,COCc1cc(NCc2ccc(Cl)cc2)nc(C)n1,0,0.47046193,4048 -176000,Cc1nc(-c2cc(-c3ccc(Cl)cc3)no2)cs1,0,0.37524512,6273 -176025,O=C(O)CN1C(=O)C(=O)N(Cc2cccc(F)c2)C1=O,0,0.16417395,16750 -176028,FCCCOc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.55459565,2701 -176050,Cn1c(=O)c(C(=O)CBr)nn(-c2ccc(F)cc2F)c1=O,0,0.16592105,16628 -176054,FC(F)(F)c1cc(NC2CCCCC2)ccn1,0,0.2768343,9711 -176056,Cc1ccc(Sc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.23183268,12082 -176065,Cc1cccc[n+]1CC(=O)c1ccccc1,0,0.22590159,12414 -176093,O=C(O)CSc1nnc(NC(=O)CN2CCOCC2)s1,0,0.081964605,22411 -176094,Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,0,0.42440012,5039 -176098,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,0,0.24152867,11519 -176099,Cc1ccccc1CS(=O)(=O)CC(O)CN1CCCC1=O,0,0.12334445,19880 -176107,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)c(F)c1,0,0.07920662,22533 -176108,O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1,0,0.3191053,8052 -176110,COC(=O)c1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1,0,0.22028697,12747 -176163,CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)c2ccc(F)cc2)CC1,0,0.13728152,18889 -176164,Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1,0,0.2792992,9602 -176170,Clc1cc2nc(-c3cccnc3Cl)[nH]c2cc1Cl,0,0.7804976,494 -176177,NC(=O)C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.3399761,7322 -176179,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F,0,0.34510574,7167 -176190,COc1ccc(-c2cc3ccccc3nc2N)cc1OC,0,0.71441853,949 -176195,CC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.25435644,10805 -176196,COc1cc(OC)nc(Oc2ccc(N)c(C)c2)n1,0,0.57103735,2463 -176213,Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1,0,0.18575667,15113 -176235,COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1OC,0,0.114290275,20496 -176247,COc1ccc(CNCC(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC,0,0.63381416,1686 -176250,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1,0,0.11178349,20660 -176253,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.20772955,13583 -176271,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CS(=O)C2,0,0.253322,10869 -176279,COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1,0,0.2997353,8781 -176330,Cc1ccc(CN2CCC(=O)N2)cc1,0,0.20333992,13893 -176336,O=c1[nH]cnc(O)c1N=Nc1ccccc1,0,0.21470186,13148 -176353,COc1ccccc1S(=O)(=O)c1c(C)cc(C)[nH]c1=O,0,0.29667184,8901 -176354,COc1ccc(NC(=O)c2ccc(Cl)cc2)c[n+]1[O-],0,0.37993357,6131 -176372,O=C1COc2ccccc2N1Cc1c(F)cccc1Cl,1,0.36974317,6421 -176379,CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2C(F)(F)F)c[nH]1,0,0.46997163,4056 -176393,Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O,0,0.46216026,4192 -176403,COCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC,0,0.3106475,8377 -176427,Cc1ccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1,0,0.7414976,743 -176433,COc1ccc(C(=O)c2ccc(-c3ccc(OC)cc3)nc2)cc1,0,0.764014,602 -176438,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C1,0,0.46624956,4128 -176439,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)c1,0,0.24967644,11085 -176446,COCCNC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.34693983,7117 -176477,O=C(O)c1nccnc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.27380416,9852 -176485,CC(C(=O)NCc1ccccc1)n1cc([N+](=O)[O-])cn1,0,0.13096862,19322 -176500,COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1,0,0.27239698,9935 -176529,Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCOc1ccccc1,0,0.2521429,10941 -176554,O=c1ccc2cc3c(-c4ccccc4)coc3cc2o1,1,0.6641498,1381 -176566,CCCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1,0,0.21738046,12955 -176572,CCc1ccc(N(CC)C(=O)c2cn(C)c(=O)c3ccccc23)cc1,0,0.35933584,6728 -176597,COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,0,0.18395449,15239 -176608,COC(=O)c1cccc2c1-c1ccccc1/C2=N\NC(N)=O,0,0.3735589,6314 -176629,COCCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C,0,0.24898897,11114 -176656,COc1cccc2[nH]c(C(=O)NC(C)c3ccccc3)cc12,0,0.28423336,9411 -176666,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c32)c1C,0,0.17239821,16118 -176687,CCCn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21,0,0.107022986,21004 -176695,COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21,0,0.43474323,4789 -176696,CN(C)CCNC(=O)c1ccccc1-c1cc2ccccc2c(=O)o1,0,0.4751288,3964 -176708,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC,0,0.15741593,17260 -176712,COc1cc(OC)cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1,0,0.11535441,20429 -176723,CCOC(=O)CC(NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccc(OC)cc1,0,0.28274065,9461 -176730,CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.29874513,8822 -176737,CCOCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.10846891,20914 -176740,CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.23573825,11871 -176746,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccc(NC(C)=O)cc2)cc1,0,0.3874114,5933 -176758,CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(C)cc1,0,0.19696145,14339 -176785,COc1cccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1OC,0,0.4333108,4821 -176786,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CSC)C(=O)O)c12)OC(C)(C)CC3,0,0.06868411,22890 -176787,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.44935837,4439 -176792,CCN(CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.24430884,11359 -176798,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1ccco1,0,0.37970155,6138 -176805,O=C(O)c1ccccc1NC(c1ccccc1)c1ccc(Cl)cc1,0,0.5628496,2580 -176812,Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1,0,0.3196065,8027 -176822,COCCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1,0,0.6723087,1299 -176848,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3O)cc2)s1,0,0.5560456,2675 -176869,Cc1sc(N)nc1-c1c(C)n(C)c2ccccc12,0,0.5596604,2625 -176876,Cc1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1Cl,0,0.77023524,556 -176892,COc1ccc(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)cc1,0,0.32606047,7802 -176897,CC(C)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.20955081,13483 -176919,O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2,0,0.6313164,1718 -176924,COc1cccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)c1,0,0.38251585,6064 -176932,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21,0,0.10699093,21006 -176945,COc1ccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)[nH]c2c1,0,0.6280686,1757 -176957,CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1,0,0.3096012,8410 -176958,CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.2242427,12505 -176969,COc1nc2ccccc2nc1N1CCN(C)CC1,0,0.4122905,5313 -176982,CCCn1c2ccccc2c2cn[nH]c(=O)c21,0,0.30816883,8461 -176997,C=CCNC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.15128817,17763 -177018,COC(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1,0,0.3131815,8294 -177051,CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.17169292,16179 -177066,Nc1nc(NCCOCCO)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.44714507,4491 -177078,CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.1657507,16643 -177082,CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C,1,0.78315467,482 -177108,CC(C)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.23870157,11705 -177119,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCCCC3)cc21,0,0.26078045,10463 -177125,CC(C)c1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N,0,0.70335096,1044 -177127,CCC(C)Nc1nc2ccccc2n2c(C)nnc12,0,0.093475536,21827 -177139,COc1ccccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.47128895,4027 -177140,CCCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.37751922,6197 -177142,FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1,0,0.30420372,8599 -177145,Cc1cccc(C(=O)NCCc2ccccc2)c1,0,0.1823797,15369 -177157,COCCn1cc(C(=O)NCCN(C)C)c2c3ccccc3n(C)c2c1=O,0,0.22660404,12375 -177171,O=C1CN(C(=O)c2ccccc2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.35990354,6709 -177198,CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(OC)c(OC)c4)ccc3n2)CC1,0,0.5168894,3254 -177202,CC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc21,0,0.5436934,2843 -177207,C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.23430914,11949 -177226,CCCCN(C)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.2143843,13174 -177227,CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1,0,0.41418982,5277 -177228,CCn1cnc2cc(NCc3ccccc3Cl)ccc21,0,0.5820392,2310 -177240,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.31267098,8310 -177281,Cc1ccc(/C=C2\Oc3cc(OCC(=O)NN)ccc3C2=O)o1,0,0.46759388,4103 -177282,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)(C)C3)c2c1,0,0.3286595,7709 -177306,Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C,0,0.08061333,22475 -177314,O=C(COc1ccccc1)NCCc1cnc[nH]1,0,0.12140107,20019 -177351,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)c1,0,0.24967644,11086 -177354,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.245982,11264 -177362,CCOC(CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C)OCC,0,0.25230289,10929 -177363,CC(C)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.52506256,3137 -177387,COC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1,1,0.35726658,6803 -177415,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.3248583,7840 -177419,CCCCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.4233219,5068 -177443,COc1cc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O,0,0.7350446,788 -177446,COc1cc2c(cc1OC)CN(Cc1cc(OC)c3c(c1)OCO3)CC2,0,0.6181209,1859 -177448,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1,0,0.5846838,2271 -177454,COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1,0,0.29259995,9070 -177465,C=CCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.2510802,11011 -177489,CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1,0,0.17000142,16308 -177490,CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1,0,0.23394176,11972 -177494,CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1,0,0.2190954,12837 -177505,CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.2985471,8829 -177513,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(C)CCC1=O,0,0.2142964,13181 -177532,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12,0,0.40398902,5485 -177536,CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.5858707,2255 -177539,CN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,0,0.31760943,8112 -177540,CCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.17805782,15678 -177543,COCCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1,0,0.24185026,11497 -177555,CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1,0,0.21352732,13236 -177572,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O,0,0.22558695,12432 -177575,O=c1nccc(N/N=C/c2ccccc2)[nH]1,0,0.2671884,10164 -177592,C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.08742727,22145 -177668,CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.29926637,8800 -177696,Cc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)c1,0,0.4242264,5046 -177715,COc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O,0,0.18790819,14958 -177720,Cc1cccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1,1,0.85995823,171 -177737,CCN1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.33503973,7500 -177748,CCCCN(C)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.48897034,3695 -177798,CCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O,0,0.76443183,595 -177810,COc1ccccc1N1CCN(CCCCOc2c(OC)cccc2OC)CC1,0,0.52519226,3135 -177813,OC(COc1c(F)cc(Br)cc1F)CN1CCOCC1,0,0.1672272,16524 -177822,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1Br,0,0.3287956,7701 -177828,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.48816654,3713 -177832,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.32589114,7810 -177865,CC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,0,0.1500939,17864 -177869,COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc(F)c2)cc1,0,0.32567093,7822 -177873,CCOc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.3035523,8626 -177910,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCC(OC)OC)o2)cc1,0,0.17652033,15804 -177921,CCC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.42284644,5076 -177927,O=C(Nc1ccccn1)Nc1ccccc1[N+](=O)[O-],0,0.14390522,18341 -177950,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)OC,0,0.17327377,16043 -177954,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(CC(C)C)CC(C)C)o1,0,0.16859034,16417 -177959,O=C(O)CCN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CCC(=O)O)C(=O)C31,0,0.16937442,16351 -177971,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.120252766,20102 -177977,CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1CCCC(C)C1C,0,0.19329949,14581 -177984,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1cccc(C)c1,0,0.7308716,823 -177987,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1F,0,0.2923199,9082 -177997,CC(C)OC(=O)c1cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1,0,0.1388244,18756 -178030,CCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O,0,0.22014011,12756 -178031,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.30330417,8640 -178032,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.07150546,22801 -178035,O=C1Nc2ccc(Br)cc2C1(O)c1ccc(F)cc1,0,0.6107207,1929 -178037,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC,0,0.5336907,2993 -178040,COc1ccc(C2(O)C(=O)Nc3ccccc32)cc1,0,0.47202024,4010 -178041,COC(=O)C1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.16450655,16731 -178042,O=C(NCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.18951267,14862 -178057,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.45681494,4298 -178074,CCOc1c(Br)cc(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.19383232,14540 -178082,COc1ccc(CNC(=O)COc2ccc(OC)cc2)cc1,0,0.26411724,10307 -178085,O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1,0,0.8869994,95 -178110,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1O,0,0.55764973,2655 -178111,Cc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1,0,0.109958105,20798 -178123,Cc1ccc(C)c(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.37373662,6309 -178138,Cc1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl,0,0.26166013,10413 -178154,CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O,0,0.16855232,16422 -178160,CCC1CCCCN1CCCCOc1cccc(Cl)c1,0,0.342345,7257 -178161,CCN1CCN(c2ncnc3scc(-c4ccc(OC)cc4)c23)CC1,0,0.60325325,2031 -178170,COc1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1,0,0.45018247,4421 -178184,COC(=O)NCCc1cc(OC)c(OC)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.07969045,22510 -178192,COCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.39014387,5854 -178214,CCOc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.39203557,5812 -178225,COc1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1OC,0,0.36048153,6688 -178226,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n1,0,0.29111466,9129 -178245,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCCc1ccccc1,0,0.14408877,18324 -178253,CCOc1ccc(C2C(C(=O)OC)=CN(C(C)c3ccccc3)C=C2C(=O)OC)cc1,1,0.8127083,340 -178257,CCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.37343115,6321 -178267,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.25907746,10556 -178282,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.2530343,10883 -178296,Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.5218013,3188 -178298,CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.1406665,18593 -178306,O=C(O)c1cnn(-c2ccccc2)c1-c1ccncc1,0,0.15178555,17728 -178320,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.14546417,18225 -178322,COc1ccc(CCNC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1OC,0,0.21040078,13427 -178354,Cc1c(NC(=O)Nc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C,0,0.22094883,12707 -178358,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1,0,0.20861822,13533 -178362,CC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.15607832,17375 -178371,CCN(CC)c1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.35863176,6751 -178374,CCCCN(CC)CCNC(=O)c1cc2cc3ccc(Cl)cc3nc2o1,0,0.5606185,2613 -178387,Cc1ccccc1NC(=O)NCCCN1CCN(C)CC1,0,0.083185926,22355 -178408,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br,1,0.5335258,2997 -178417,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1OC,0,0.761125,625 -178423,COC(=O)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12,0,0.6324276,1704 -178433,CCCCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.67446464,1279 -178446,CCCCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.6102057,1939 -178448,Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.28008923,9558 -178459,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.48960066,3687 -178468,O=C(NCCc1ccccc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19713914,14331 -178472,COc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.3668972,6515 -178479,C=CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.70024055,1080 -178486,CCOC(=O)c1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.22039005,12734 -178487,CC(C)CN(CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C,0,0.09836185,21555 -178496,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC,0,0.36845005,6470 -178499,Cc1cccc(Cn2cc3c(=O)n(Cc4cccc(F)c4)nc-3c3ccccc32)c1,0,0.8121204,341 -178511,COc1cccc(S(=O)(=O)Nc2noc3ccccc23)c1,0,0.31994873,8016 -178532,O=C(O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,0,0.18319392,15298 -178534,O=C(CCCC(=O)c1ccccc1)NCCc1ccccc1,0,0.13274102,19212 -178535,CNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.18702732,15024 -178542,Cc1cccc(C)c1NC(=O)N1CC(C)OC(C)C1,0,0.121964924,19971 -178549,CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.18826708,14934 -178556,CNCCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21,0,0.29496157,8967 -178590,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)C(C)(C)C)nc21,0,0.5207234,3209 -178603,Cc1ccc(S(=O)(=O)CCC(=O)NCCc2ccccc2)cc1,0,0.18561167,15126 -178607,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21,0,0.4278094,4948 -178628,COc1ccccc1C(O)(C(=O)N(NC(C)=O)c1ccccc1)c1ccccc1OC,0,0.51059175,3346 -178651,Cc1ccc(C)c(Cn2nc(-c3ccccc3)ccc2=O)c1,0,0.5704251,2472 -178658,CCOC(=O)c1nc(Nc2ccc(OC)cc2)c2ccccc2n1,0,0.59218335,2172 -178666,OCC(CO)(CO)NCC(O)CN1c2ccccc2Sc2ccccc21,0,0.53315145,3001 -178672,O=c1c2cn(Cc3ccc(F)cc3)c3ccc(F)cc3c-2nn1Cc1ccc(F)cc1,0,0.8309471,268 -178673,Cc1ccc(CN2CCCN(Cc3c(F)cccc3Cl)S2(=O)=O)cc1,0,0.3051135,8575 -178675,O=c1c([N+](=O)[O-])cccn1Cc1cccc(Br)c1,0,0.25039327,11046 -178690,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.15881139,17150 -178706,CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1,0,0.343817,7205 -178718,CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.12892447,19463 -178728,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1OC,0,0.15489803,17463 -178751,Cc1[nH]c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2c1C,0,0.53567886,2961 -178760,Cc1ccc(CNC(=O)C2CCC(=O)N2C(C)C)cc1,0,0.09652598,21653 -178766,COc1cccc(CNC(=O)CCCc2cn(C)c3ccccc23)c1,0,0.2862073,9330 -178788,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O,0,0.38037226,6118 -178793,CCCCN(C)CCNC(=O)CCn1nc(-c2ccc(C)cc2)ccc1=O,0,0.056933805,23137 -178814,CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.22420856,12508 -178819,COc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.5304571,3048 -178821,CCCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CCC)C1)Cc1ccccc1,0,0.14784862,18050 -178824,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.33250824,7570 -178828,Cc1ccc2c(c1)/C(=C/c1ccccc1F)C(=O)N2,0,0.8146047,332 -178835,O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1,0,0.25274226,10901 -178843,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.31775394,8104 -178858,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1cccc([N+](=O)[O-])c1,0,0.18537627,15137 -178875,COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.47344416,3987 -178876,CCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.62834424,1753 -178878,Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2,0,0.61888605,1853 -178887,Cc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4516835,4389 -178925,COC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.3689531,6447 -178936,COc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1,0,0.61165565,1919 -178948,CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.64293516,1603 -178954,CCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1,0,0.25930798,10544 -178967,COCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.21687503,12995 -178978,Cc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1,0,0.3736978,6310 -178982,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=S)[nH]c2c1,0,0.23932327,11651 -178983,COCCNS(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CC(C)(C)C3,0,0.23797382,11738 -178987,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.1939821,14532 -178989,COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1,0,0.42483377,5019 -179003,COC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.23133875,12116 -179005,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21,0,0.2055452,13731 -179008,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.16774924,16486 -179025,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.36859146,6462 -179028,CC1(C(=O)O)CCC(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)C1(C)C,0,0.18348032,15274 -179043,CCOC(=O)Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.21668886,13011 -179044,O=C1c2ccccc2NC(c2cccc(F)c2)N1Cc1ccccc1,1,0.59490305,2141 -179054,CC1CCN(CCCCOc2ccc(F)cc2)CC1,0,0.36133626,6668 -179070,C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.6624328,1393 -179086,COc1cc(C=O)ccc1OC(=O)N1CCOCC1,0,0.15768294,17240 -179095,COc1cc(NC(=O)c2onc(C)c2Cl)cc(OC)c1OC,0,0.39279592,5792 -179104,COP(=O)(OC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1,0,0.256432,10686 -179114,Cc1cc(C)cc(N2C(=O)C3CCCN3C2=S)c1,0,0.34426433,7185 -179132,CCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.11596299,20394 -179142,Cc1ccc(OCCn2cc(/C=C/C(=O)O)c3ccccc32)cc1,0,0.530236,3049 -179143,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O,0,0.1544238,17506 -179154,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)[nH]1,0,0.32286665,7909 -179157,Cc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1,0,0.8534271,187 -179172,COC(=O)c1ccc(COc2ccc(F)cc2)o1,0,0.2904812,9167 -179217,CCCCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.38226134,6072 -179224,COC(=O)c1ccccc1NC(=O)c1onc(C)c1Cl,0,0.23535976,11894 -179247,CC(=O)c1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.24590935,11268 -179252,COC(=O)c1ccc(COc2ccccc2OC)o1,0,0.21292566,13271 -179261,O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12,0,0.71934575,912 -179265,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccccc1,0,0.5935296,2156 -179271,CSc1cccc(NC(=O)CC(C)n2ccnc2)c1,0,0.26417926,10303 -179298,COc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC,0,0.51417536,3287 -179311,COc1cccc(OC)c1OCC(O)CN1CCN(c2ccccc2F)CC1,0,0.41995275,5135 -179319,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1cc(OC)c(OC)c(OC)c1,0,0.7756203,521 -179321,Oc1[nH]c2ccccc2c1N=Nc1cccc(Cl)c1,0,0.63170433,1712 -179397,COc1ccc(NC(=O)C2Cc3ccccc3O/C2=N\O)cc1,0,0.40617523,5450 -179399,COc1ccccc1CNC(=O)CCc1cn(C)c2ccccc12,0,0.22750632,12325 -179403,CC(C)CNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.1721614,16135 -179411,CCn1cc(CCC(=O)NCc2cccc(OC)c2OC)c2ccccc21,0,0.40066478,5576 -179413,COCC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.16464044,16725 -179416,Cn1cc(CCC(=O)NCc2ccc(Cl)cc2)c2ccccc21,0,0.38325763,6046 -179418,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.22839777,12271 -179431,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.20964828,13475 -179432,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)cc1,0,0.21758819,12941 -179446,COc1cccc(C(=O)N/N=c2/oc3ccccc3cc2C(N)=O)c1,0,0.3131109,8295 -179452,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC(=O)N2,0,0.19276163,14625 -179456,O=C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.17675322,15791 -179471,COc1ccc(C2=NC(C)(C)Cc3cc(OC)c(OC)cc32)cc1,0,0.65690064,1445 -179481,COCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2,0,0.28271165,9463 -179486,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.33025485,7647 -179495,CC(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.16833726,16438 -179502,CCCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.13891362,18751 -179514,Cc1ccc(S(=O)(=O)N(CCCN(C)C)Cc2ccc3c(c2)OCO3)cc1,0,0.19533424,14444 -179536,Nc1ccc(C(=O)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.2395091,11641 -179543,O=[N+]([O-])c1cccc2c1ccc1ncccc12,0,0.5067135,3401 -179556,O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1,0,0.41798076,5179 -179626,CCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.1673829,16509 -179631,COCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.11204733,20648 -179650,COc1ccc(C2=NN(CC(=O)NCC(OC)OC)C(=O)CC2)cc1,0,0.10214507,21330 -179682,CCOC(=O)N1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1,0,0.15672432,17322 -179693,CCOc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OCC,0,0.17052819,16268 -179701,COc1ccccc1Oc1c(C)oc2cc(OC(=O)N(C)C)ccc2c1=O,0,0.29116368,9125 -179702,CC(=O)NC(C)Cc1cn(Cc2ccccc2)c2ccccc12,0,0.3206648,7992 -179728,Cc1[nH]c2ccccc2c(=O)c1CN1CCCCCC1,0,0.31968355,8025 -179751,CC(C)CC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.09180925,21910 -179752,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC,1,0.6647084,1378 -179774,Cc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1C,0,0.22729523,12336 -179785,COc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1,0,0.61263496,1911 -179794,COc1ccc(N2C(=O)CSC2c2ccc(F)c(F)c2)cc1,0,0.1897963,14833 -179801,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.25146317,10981 -179804,Cc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1NC(=O)c1ccccc1C,0,0.43306395,4823 -179814,CCCCN(C)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.3314478,7599 -179817,COc1ccc(CCNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.19511731,14456 -179818,COc1cccc(CCNC(=O)CCCC(=O)c2ccccc2)c1,0,0.100778006,21409 -179838,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,0,0.25368312,10852 -179848,CCOc1ccccc1NC(=O)n1ncc2c(C)cccc21,0,0.37567556,6261 -179860,COCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.057674263,23124 -179864,CCc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.14703164,18107 -179882,O=C(N/N=C/c1ccncc1)c1cccs1,0,0.20703636,13632 -179887,COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.4322581,4841 -179892,COc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1,0,0.131624,19279 -179931,CC(=O)C1=C(C)Nc2ncnn2C1c1cccc(Br)c1,0,0.2283191,12278 -179959,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.21076651,13410 -179969,CCOC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)c1ccccc1,0,0.19185464,14694 -179970,CC(=O)NC1C(OCCOc2ccc(Cl)cc2C)OC(CO)C(O)C1O,0,0.35956383,6719 -179980,CC(C)(C)c1ccc(C2SCC(=O)N2c2cccc(C(=O)O)c2)cc1,0,0.3217164,7948 -179991,CCc1cccc(C)c1N1C(=O)CN(Cc2ccccc2)C1=S,0,0.2798124,9576 -179992,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.28248993,9472 -179997,O=c1c(NCCc2ccccc2)c(-c2ccccc2)c1=O,0,0.55615354,2673 -180022,Cc1ccc(NC(=O)n2ncc3c(C)cccc32)c(C)c1,0,0.411685,5328 -180033,CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.12536427,19733 -180070,Cc1ccccc1-n1nc2c(c1NC(=O)CCCl)CSC2,0,0.36255595,6630 -180075,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O,0,0.07578296,22666 -180097,Cc1ccc(C)c(NC(=O)CCOc2ccccc2)c1,0,0.2309597,12142 -180109,CC(=O)N=c1sccn1CC(O)c1ccccc1,0,0.23171496,12087 -180143,CSc1ncc(C(=O)Nc2ccccc2Cl)c(C)n1,0,0.30143344,8712 -180147,COc1cccc(Oc2coc3cc(OC(=O)N(C)C)ccc3c2=O)c1,0,0.3741001,6300 -180167,CSc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12,0,0.6145293,1891 -180169,N#Cc1ccc(N2CCCNCC2)nc1,0,0.16665198,16558 -180178,NC(=O)NC(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1,0,0.15044121,17842 -180184,O=C(c1c(F)cccc1F)N1CCN(CCOc2ccccc2)CC1,0,0.121509336,20010 -180213,NC1=NC(=O)C(Cc2ccc(OC(F)(F)F)cc2)S1,0,0.30371737,8620 -180215,CCC(c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccc(OC)cc1)N(C)C,0,0.13184588,19266 -180227,CCOc1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccco2)cc1OC,0,0.1718681,16167 -180239,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1,0,0.2060611,13695 -180241,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)o1,0,0.14494474,18263 -180247,CC(C(=O)Nc1ccccc1)N(C)CCOc1ccccc1,0,0.23407026,11961 -180256,CN(C)c1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N,1,0.41224188,5315 -180383,N/C(=N\OC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1,0,0.25894845,10566 -180418,COc1ccccc1NC(=S)N1CC(C)(C)C1=O,0,0.20492396,13787 -180425,N#CCC(=O)Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.18677482,15040 -180431,CCCc1ccc(S(=O)(=O)NCC2CCCN2CC)cc1,0,0.26270723,10370 -180459,CCN(CC)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.14339219,18382 -180475,NNC(=O)c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N,1,0.9379377,27 -180484,Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)c1ccccc1,0,0.50891405,3367 -180485,Cc1cc(NC(=O)c2ccccc2)no1,0,0.16767935,16489 -180500,O=S(=O)(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.24597622,11265 -180512,CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.06750551,22913 -180527,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.44377822,4569 -180542,Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1,0,0.10175902,21357 -180545,O=S(=O)(NCCN1CCCC1)c1ccc(Cl)cc1,0,0.31239632,8320 -180551,CCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.13589431,18991 -180556,CC(C(=O)NCc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O,0,0.19969738,14144 -180584,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C,0,0.47727427,3924 -180587,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCCC1,0,0.12163473,19997 -180597,OC(CNc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1,0,0.55790687,2649 -180606,Cc1ccc(OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])n1,0,0.28146446,9515 -180615,CC(C)(C)NC(=O)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.15360741,17564 -180634,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.1168739,20339 -180637,O=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.17981593,15539 -180640,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C2,0,0.26234654,10391 -180645,COc1cccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)c1,0,0.4222093,5086 -180648,Cc1sc2ncnc(NCC(O)c3ccccc3)c2c1C,0,0.50407696,3452 -180651,CC(C)N(C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1)C(C)C,1,0.29807234,8847 -180660,N#C/C(=C\c1ccccn1)c1ccccn1,1,0.5116566,3331 -180679,CC(C)N1CC(COc2ccc(Br)cc2)OC1=O,0,0.29420552,8996 -180683,Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1,0,0.25849748,10583 -180687,Cc1c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cccc1S(C)=O,0,0.27414998,9842 -180691,COc1ccc(CCNc2cc(C)nc(N)n2)cc1OC,0,0.39398026,5766 -180703,O=C(O)CCn1nc(-c2ccc(F)cc2)cc(Cc2ccccc2)c1=O,0,0.25703713,10653 -180712,Cc1ccccc1-n1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2[nH]cnc21,0,0.29368225,9023 -180716,Cc1cc(NCc2cccnc2)nc(N)n1,0,0.24776566,11183 -180717,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C(C)(C)C)n1,0,0.4237384,5058 -180731,CC(C)n1cc(C(N)=S)c(=O)n(Cc2ccccc2)c1=O,0,0.22629341,12394 -180747,Cc1[nH][nH]c(=O)c1N=Nc1ccc(F)cc1,0,0.3131991,8293 -180777,CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccccc2)CC1,0,0.09913823,21517 -180783,CSc1n[nH]c(N)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.3664716,6529 -180807,O=C(NCC1CC1)Nc1cccc(C(F)(F)F)c1,0,0.17773488,15706 -180822,COC(=O)Cc1nc(NC(=O)c2cccs2)sc1C,0,0.26486894,10273 -180836,O=C(OC1CCOC1=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2450894,11312 -180843,OC(CN1CCC(c2c[nH]c3ccccc23)CC1)C(F)(F)F,0,0.29539534,8949 -180846,O=C(c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1755559,15859 -180848,Cc1ccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)cc1,0,0.2502534,11051 -180876,C/C(=N\NC(=O)C1CC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.19912617,14180 -180889,COc1cc(SC)ccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.55022424,2765 -180912,Cc1ccc2cc(NC(=O)c3ccccc3)ccc2n1,0,0.47142965,4025 -180917,CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.24781503,11176 -180919,COc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.21469052,13150 -180927,N#CCc1ccc(OC(=O)c2cnccc2C(F)(F)F)cc1,0,0.3306108,7636 -180937,FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1,0,0.20805211,13561 -180945,Cc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1,0,0.3687028,6455 -180953,c1ccc2nc3c(nc2c1)CCCC3,0,0.3853692,5994 -180964,COc1ccc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC,0,0.29395494,9007 -180966,O=C(O)c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.090865746,21959 -180999,CCOC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.18005125,15522 -181012,COC(=O)c1cn(Cc2cc(OC)ccc2OC)cc(F)c1=O,0,0.20485616,13793 -181013,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.10315544,21254 -181017,N#CCc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.57340837,2431 -181023,O=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.1342344,19105 -181031,COc1ccc(COc2cccc3ccc(C)nc23)cc1F,0,0.6996289,1085 -181040,Cc1ccc(S(=O)(=O)NC(=O)N(CCC#N)Cc2ccccc2)cc1,0,0.16283093,16852 -181091,COc1cccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)c1,0,0.59871036,2093 -181107,O=C(NCC1CC1)Nc1ccccc1,0,0.17405562,15983 -181123,S=C(NCCNC(=S)Nc1ccccc1Cl)Nc1ccccc1Cl,0,0.43990457,4663 -181133,COc1ccc(NC(=O)CN(C)C(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.19658457,14367 -181138,CC(C)(CNC(=O)Cc1ccc(Br)cc1)N1CCOCC1,0,0.11620837,20380 -181190,O=C(c1ccc(OC(F)(F)F)cc1)c1ncc[nH]1,0,0.22726993,12339 -181199,Cc1cccc2nc3c(nc12)CCCC3,0,0.55242366,2738 -181200,Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)on1,0,0.49952802,3519 -181222,O=C(O)CCCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.16646677,16577 -181234,COC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.35587224,6845 -181238,COCC(C)NC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.23749816,11771 -181248,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1,0,0.107185125,20991 -181251,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1,0,0.19044651,14785 -181258,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.11068243,20749 -181289,CC(=O)NCc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.1650564,16691 -181325,C=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.32632345,7790 -181332,O=C(Nc1nccs1)c1ccc2ccccc2n1,0,0.34751704,7103 -181337,O=S(=O)(c1ccccc1F)N1CCCc2ccccc21,0,0.2524779,10920 -181338,COc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.16863695,16409 -181344,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,0,0.10070053,21412 -181356,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.07021226,22841 -181402,OC(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1,0,0.40699548,5430 -181444,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.19786112,14282 -181461,CC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O,0,0.11063923,20756 -181468,Oc1ccccc1OCC(O)c1ccccc1,0,0.39089495,5834 -181475,O=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1,0,0.2525552,10916 -181492,COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC,0,0.49715373,3557 -181505,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.22512321,12456 -181516,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1,0,0.54803824,2790 -181538,O=C(Cc1cccc(C(F)(F)F)c1)OCN1C(=O)c2ccccc2C1=O,0,0.34465653,7177 -181545,Cc1cc(C)cc(C(=O)OCC(=O)N2CCCC2)c1,0,0.10173642,21358 -181559,CC(C)c1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.4532705,4361 -181561,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c1,0,0.29665968,8903 -181574,CNC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.072999,22757 -181613,O=C(Cc1ccccc1F)Nc1nc(-c2ccc(F)c(F)c2)cs1,1,0.45731062,4289 -181626,CN(Cc1ccccc1)C(=O)COc1ccccc1Cl,0,0.2475044,11195 -181627,CCc1nnc(N/N=C\c2ccc(OC(C)=O)c(OC)c2)n1N,1,0.38675916,5954 -181629,O=C(N/N=C/c1cccnc1)c1ccccc1Cl,0,0.28931966,9212 -181657,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCC(F)(F)F,0,0.12396341,19830 -181668,CCOc1ccc(OCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.1738964,15997 -181682,Cc1c(C(=O)N(C)Cc2ccccc2)oc2c(Cl)cccc12,1,0.6279168,1764 -181690,COc1cc(OC)c(OC)cc1CNC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.18367243,15264 -181692,CCOc1ccc(C(=O)NC(C(=O)NCc2cccnc2)C(C)C)cc1,0,0.13148482,19292 -181696,CSc1ccc(CN(C)C(=O)c2cc3ccccc3o2)cc1,0,0.45336244,4358 -181715,NS(=O)(=O)c1cccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1,0,0.12423343,19813 -181718,O=C(Nc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.2734598,9879 -181722,CC(=O)c1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.14275888,18430 -181768,Cc1cc(C)c(N=C2C(=O)Nc3ccccc32)c(C)c1,0,0.7449734,720 -181771,COc1ccccc1C(CNc1ncccc1[N+](=O)[O-])N(C)C,0,0.2848685,9379 -181774,O=C(Nc1nccs1)c1ccc(Cl)nc1,0,0.22693935,12360 -181779,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1OC,0,0.11783148,20275 -181823,O=C(N/N=C/c1cccnc1)c1ccc(F)cc1,0,0.26321328,10343 -181824,O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1,0,0.28754616,9277 -181849,CCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.2727111,9918 -181863,CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.14768872,18065 -181866,CN(C)S(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.05549228,23159 -181882,CNS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.16628122,16592 -181887,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1ccccc1,0,0.19733083,14318 -181925,O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccn2)CC1,0,0.18920594,14884 -181939,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(OC(F)F)cc1,0,0.15509687,17449 -181948,COc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1F,0,0.18712464,15019 -181952,Cc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.38488328,6008 -181959,CC(=O)c1cccc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.14693102,18118 -181972,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)c(C)c1,0,0.2822073,9480 -181973,CC(=O)c1cccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c1,0,0.5572334,2659 -181999,CC(=O)Nc1ccc(SCc2csc(C)n2)cc1,0,0.09594526,21692 -182023,O=C(OCC(=O)N1CCOCC1)c1ccccc1Br,0,0.07407222,22719 -182035,O=C(O)C1=C(Nc2ccccc2)OCC1=O,0,0.12830518,19507 -182041,Cc1ccc(C)c(S(=O)(=O)N2CCCN(C)CC2)c1,0,0.1708136,16246 -182042,COc1ccc(CCC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1,0,0.24938656,11094 -182064,COc1ccc(/C=N/OCc2ccc(Br)cc2)c(OC)c1,0,0.6103634,1935 -182074,CCC(NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(C)cc1,0,0.20881546,13521 -182100,COc1ccc(C(OCC(O)CN2CCC(O)CC2)c2ccc(OC)cc2)cc1,0,0.43262306,4836 -182110,Fc1ccc(F)c(NC2=NCCCCC2)c1,0,0.2562949,10692 -182116,COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1OC,0,0.32075253,7990 -182120,CN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.13306277,19190 -182133,O=C(COC(=O)c1ccccc1F)NC1CCCC1,0,0.09729919,21606 -182138,O=C(NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2,0,0.23030639,12177 -182170,O=C(/C=C/c1cc(Br)ccc1F)Nc1cccnc1,0,0.67065126,1317 -182196,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.23588827,11862 -182206,CC(NC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.29614723,8924 -182209,COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(=O)C2(C)C,0,0.45002866,4424 -182221,Cc1ccc(C(OCC(O)CNCc2ccc(F)cc2)c2ccccc2)cc1,1,0.7486449,703 -182227,CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCCCCC1,0,0.11725194,20311 -182231,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCC1,0,0.23354803,11994 -182242,C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccnc1,0,0.34763294,7099 -182243,C/C(=N\N1CCCCC1)c1ccccc1O,0,0.25096864,11018 -182247,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.38943633,5870 -182269,Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C)c1O,0,0.73060244,826 -182271,COCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.42100936,5106 -182273,COCCn1c(N)c(Sc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.34717607,7109 -182284,C/C(=N\Nc1ccccc1C)c1cccnc1,0,0.19073264,14769 -182296,Cc1ccc(NC(=O)CN(C)Cc2c(O)ccc3ccccc23)cc1,0,0.5881615,2223 -182301,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.34672174,7123 -182302,COc1ccccc1NC(=O)NN1CCCCC1,0,0.16516928,16682 -182307,COc1ccc(C(=O)NNC(=O)CCc2ccccc2OC)cc1,0,0.076871976,22620 -182323,COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.27641577,9735 -182330,O=C(O)c1cccc(-n2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3c2=O)c1,0,0.61478835,1887 -182345,CCC(=O)c1ccc(OCC(O)CNCCc2ccc(Cl)cc2)cc1,0,0.50973815,3357 -182354,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1,0,0.14418045,18314 -182361,Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.29232538,9080 -182364,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc4ccccc34)C2=O)cc1OC,0,0.2686624,10109 -182374,NC(=O)N/N=C/c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.5987432,2092 -182422,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1,0,0.37342134,6322 -182423,CNS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCCCC2)c1,0,0.10266904,21290 -182434,NC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.11939002,20166 -182438,Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2C#N)c1O,0,0.20138676,14016 -182445,COc1ccccc1NC(=O)C(C)N(C)CCOc1ccccc1,0,0.2565955,10678 -182462,O=C(O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.65230983,1492 -182494,COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1,0,0.62209105,1819 -182497,Cc1c(C(=O)OCC(=O)N2CCCC2)cccc1[N+](=O)[O-],0,0.10329382,21247 -182543,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.21357502,13229 -182549,CC(=O)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1,0,0.22706413,12352 -182562,COc1cccc(COC(=O)Nc2ccccc2F)c1,0,0.2595855,10521 -182566,CC(=O)N(/N=C/c1ccc(C)cc1)c1nc(CCl)cs1,0,0.61420274,1894 -182568,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1OC,0,0.1509165,17795 -182572,O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.21754736,12944 -182619,CC(=O)Nc1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.44041124,4651 -182621,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1,0,0.1422307,18471 -182630,NC(=O)c1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.14320189,18401 -182632,O=c1cnc2ccccc2n1Cc1ccc(Br)cc1,0,0.54837894,2785 -182635,CC(=O)c1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1,0,0.35384804,6909 -182638,CC(=O)c1ccc(OC(C)c2nc3ccccc3s2)cc1,0,0.4175902,5192 -182639,CCn1c(C)nc2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc21,0,0.36775702,6491 -182641,COc1ccc(OCc2nnc3n2N=C(c2ccccc2)C(CC(=O)O)S3)cc1,0,0.24463804,11341 -182645,COc1cc(SC)ccc1C(=O)OCC(=O)N1CCCC1,0,0.097320795,21605 -182663,O=C(O)c1ccc(-n2nncc2-c2ccccc2)cc1,0,0.23349199,11997 -182665,CC(=O)NCc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1,0,0.13920556,18719 -182690,C[n+]1c(/C=C/c2ccc(O)cc2)ccc2ccccc21,0,0.5857312,2258 -182693,Cn1c(COc2ccccc2O)[n+](C)c2ccccc21,0,0.55877453,2639 -182698,COC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC)ccc2ccccc12,0,0.31032726,8388 -182708,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.21750808,12946 -182742,COCCCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.1201166,20109 -182756,COc1cc(NC(=O)Nn2cnnc2)cc(OC)c1OC,0,0.1845797,15201 -182771,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCc1ccccc1,0,0.32100192,7976 -182790,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCC)cc1)n2CC,0,0.30741182,8487 -182798,O=C(Cc1ccc(O)cc1)NC1CCCCCC1,0,0.17794855,15682 -182826,O=C(N/N=C/c1ccc(Br)cc1)c1cc[n+]([O-])cc1,0,0.3262026,7795 -182846,Cc1ccc(C(=O)CNc2ccccc2)cc1,0,0.40006703,5598 -182871,O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1F,0,0.20154944,14002 -182914,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1,0,0.22981538,12197 -182938,CCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.12312045,19897 -182941,Nc1nc2ccccc2[nH]1,0,0.1742128,15966 -182946,COc1ccc2c(c1)CCCC2NS(=O)(=O)OCC(Cl)(Cl)Cl,0,0.34846994,7074 -182950,NC(=O)Oc1ccc(C2CCOS(=O)(=O)N2)cc1,0,0.1302503,19379 -182963,NS(=O)(=O)OCc1ccc(C(F)(F)F)cc1,0,0.27968803,9583 -182975,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C(N)Cc1ccccc1,0,0.2965615,8906 -182987,CC1CCN(C(=O)COC(=O)Cc2ccc(Br)cc2)CC1,0,0.06407114,23011 -182996,NS(=O)(=O)c1cccc2cccnc12,0,0.20195523,13973 -183013,Cn1cccc1C(=O)OCc1ccc(C(C)(C)C)cc1,0,0.44189224,4617 -183015,COc1ccccc1CN(C)C(=O)c1cc(-c2cccs2)nc2ccccc12,1,0.693036,1128 -183021,COc1ccc(CNC(=O)CCC(=O)N2CCN(C(C)=O)CC2)cc1,0,0.072168685,22779 -183025,COc1ccccc1CCC(=O)Nc1nccs1,0,0.12658629,19655 -183029,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)nc2)c1,0,0.33786047,7405 -183061,CC(C)(CC(=O)O)CC(=O)O,0,0.15400913,17534 -183064,CC1CCC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)CC1,0,0.21477588,13144 -183104,O=C(NCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F,0,0.3395845,7338 -183109,CC[C@@](C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.43129173,4868 -183121,C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)CN,0,0.19465232,14489 -183130,COc1ccc(CC(=O)N2CCCC2)c(OC)c1,0,0.11116445,20703 -183132,COc1ccccc1NC(=O)NCC1(N(C)C)CCCCC1,0,0.17314088,16055 -183138,CC(C)(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1,0,0.4703292,4050 -183160,CNC(=O)c1cccc(NC(=O)C(C)c2ccc3cc(OC)ccc3c2)c1,0,0.42205095,5089 -183167,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.2609268,10456 -183179,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1,0,0.12200731,19966 -183183,Cc1cc(C)cc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.23489569,11918 -183186,O=C(CNC(=O)c1ccco1)Nc1cccc(Cl)c1,0,0.1427731,18428 -183187,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,0,0.32004872,8011 -183190,CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)Cc1cccc(F)c1,0,0.13986722,18650 -183193,COc1cccc(CN(C)C(=O)CSc2nc3ccccc3[nH]2)c1OC,0,0.27579448,9768 -183202,COc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F,0,0.40711188,5429 -183207,CN(C)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.25862446,10579 -183234,O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.12991212,19398 -183255,CN(C)C(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.29876244,8821 -183273,CC(=O)CC1NS(=O)(=O)OCC1Cc1ccccc1,0,0.15089966,17800 -183289,CCN1CCN(c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)CC1,0,0.26626605,10201 -183292,COc1ccccc1CCC(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br,0,0.30267859,8669 -183305,CCOc1ccccc1/C=N/Nc1ccc(Cl)nn1,0,0.49157354,3654 -183307,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(OC)c1,0,0.17514908,15891 -183318,CSc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.1460978,18180 -183337,CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1,0,0.2025121,13935 -183341,C=CCn1c(=O)c2ccccc2n2c(SCC(C)=O)nnc12,0,0.15408729,17528 -183346,NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1,0,0.12459606,19782 -183368,COc1ccccc1CNC(=O)Cn1cc(Br)ccc1=O,0,0.112094425,20643 -183394,COc1cc(CCC(=O)OCC(=O)Nc2c(F)cccc2F)cc(OC)c1OC,0,0.09243724,21880 -183402,NC(=O)NCCCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,0,0.22823232,12283 -183433,CC(=O)c1sc(NC(=O)Cc2c(F)cccc2Cl)nc1C,0,0.43419436,4800 -183436,COC(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)cc([N+](=O)[O-])c1,0,0.22672854,12370 -183440,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.48502734,3772 -183441,Cc1ccc(C23CC4CC(CC(CC(=O)NC(C)(C)CO)(C4)C2)C3)cc1,0,0.20274526,13922 -183448,CCc1ccc(OCC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1,0,0.18114214,15451 -183449,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)NC1CCCC1,0,0.1014905,21370 -183453,CC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1cccnc1,0,0.2426317,11457 -183459,CSc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.10271249,21289 -183462,CCOc1ccc(C(=O)Cn2cnnc2C#N)cc1,0,0.30332267,8638 -183490,COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2,0,0.31856945,8072 -183493,CSc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.43530583,4773 -183495,CC(C)CC1COC(=O)N1,0,0.17356774,16027 -183496,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(F)cccc1F,0,0.092131205,21900 -183497,CCOP(=O)(OCC)C(NC(=O)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.21474577,13146 -183498,Fc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F,0,0.5864086,2247 -183557,Cc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1,0,0.51175255,3327 -183572,O=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1,0,0.67482334,1273 -183609,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccc(Cl)c1,0,0.4258851,4990 -183617,CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccc(C(=O)O)cc1,0,0.08677765,22181 -183620,CC1CCCN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C1,0,0.05703732,23136 -183644,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.20337959,13890 -183671,C=CCN=C(CCC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.1639044,16774 -183686,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.17324178,16047 -183706,COc1ccccc1NC(=O)C(C)N(C)Cc1ccc(Cl)s1,0,0.26620787,10204 -183709,Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)CC2)cc1,0,0.09234473,21885 -183719,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1,0,0.09234305,21886 -183723,CCOc1ccc(CN(C)C(=O)c2cc3ccccc3o2)cc1OC,0,0.51419294,3286 -183727,CC(NCCS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,0,0.5365274,2949 -183751,COC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.15100878,17784 -183774,COc1ccc(CN2CCN(C(C)C(=O)NC(C)c3ccc(F)cc3)CC2)cc1F,0,0.28214842,9482 -183777,COc1cc(CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.22099827,12699 -183788,COc1ccc(CCNCC(C)c2ccccc2)cc1,0,0.3304983,7640 -183801,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)cc1F,0,0.10760992,20967 -183812,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(Cl)cc1Cl,0,0.24824472,11147 -183813,CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.26646173,10193 -183818,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1ccc(F)cc1,0,0.119456686,20158 -183834,O=C(CC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl,0,0.5521553,2743 -183837,COc1ccc(CCN2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.37181935,6366 -183845,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.18672438,15043 -183852,Cc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1O,0,0.16596988,16620 -183858,COC(=O)c1cc(C(=O)OCC(=O)NC2CCCC2)cc([N+](=O)[O-])c1,0,0.08546434,22240 -183864,COc1ccc(CCNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1,0,0.3908501,5835 -183869,Clc1ccc(N=C2SCC3CCCCN23)cc1,0,0.33826166,7391 -183902,CN(CC(=O)NCCc1ccc(F)cc1)Cc1ccc(Br)cc1,0,0.25902697,10560 -183905,NS(=O)(=O)c1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)c1,0,0.26288068,10358 -183914,COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1,1,0.3746137,6287 -183922,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)cc1,0,0.18606909,15088 -183931,Cc1cccc(C)c1NC(=O)CNCC(=O)Nc1c(C)cccc1C,0,0.24769261,11189 -183943,CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1,0,0.12782949,19545 -183946,CC(=O)CCc1ccc(OCC(O)CNCCOc2ccc(C)cc2)cc1,0,0.41343755,5292 -183963,CCC(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CCCC1,0,0.11722166,20315 -183965,COCCN(CCOC)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.12218071,19960 -183977,O=C(OCc1ccc(Cl)c(Cl)c1)c1cccnc1Cl,0,0.4316702,4861 -183998,O=C(O)c1nn(CCOc2ccccc2F)c(=O)c2ccccc12,0,0.1626912,16864 -184001,COc1ccc(C(C)=O)cc1Cn1c(=O)cc(C)[nH]c1=O,0,0.15275437,17637 -184012,COc1ccc(Br)cc1/C=N/N1C(=O)CSC1=S,0,0.50055563,3499 -184015,COc1ccc(CCNC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1,0,0.15317544,17602 -184021,N#Cc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.25274345,10900 -184049,COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1,0,0.2553057,10746 -184054,COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Cl,0,0.1980237,14273 -184060,O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.1773114,15750 -184072,Cn1ccsc1=NC(=O)c1cccc(C#N)c1,0,0.24375038,11383 -184086,CC/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccccc1,0,0.30756855,8484 -184105,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(F)cc1,0,0.14508484,18255 -184106,CC(=O)Nc1cccc(NC(=O)c2cccc3cccnc23)c1,0,0.4522073,4379 -184114,CS(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.22470437,12475 -184124,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1OC(F)F,0,0.57096016,2465 -184137,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC,1,0.8245713,291 -184143,COc1ccc(CNC(=O)CN2CCN(c3ccccc3O)CC2)cc1OC,0,0.24170516,11504 -184155,COc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1,0,0.11526703,20439 -184164,COc1ccccc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.35858572,6753 -184170,CCOCCCNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.08334034,22343 -184196,COc1cc(C(=O)OCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.094837606,21761 -184216,COc1cc(C(=O)NC(C)c2ccc3ccccc3c2)cc(Cl)c1O,0,0.7705591,555 -184239,CC(NC(=O)c1ccc(C#N)cc1)C1CC2CCC1C2,0,0.20275357,13920 -184243,Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.41288018,5301 -184247,COC(=O)CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.10404118,21200 -184251,CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCc2ccccc2C1,0,0.15382719,17554 -184262,CCOc1ccccc1/C=N/n1c(C)nc2ccccc2c1=O,0,0.6000863,2073 -184268,COc1ccc(C)cc1NC(=O)c1nn(-c2ccccc2)cc1OC,1,0.46780375,4099 -184285,Cc1cc2oc(=O)cc(CN(C)Cc3ccc(OC(F)F)cc3)c2cc1Cl,0,0.75560164,662 -184294,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.1581328,17212 -184331,COc1ccccc1CNC(=O)N1CCN(c2ccccc2C)CC1,0,0.2084321,13543 -184346,Cc1cccc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1C,0,0.15864024,17162 -184354,Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O,0,0.4187583,5156 -184374,COc1ccccc1CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.4452914,4534 -184376,Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1,0,0.22030617,12746 -184388,COc1cc(C#N)ccc1OC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.375042,6278 -184389,Cn1cccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.13974333,18664 -184390,CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc(OC(F)F)cc1,0,0.3089742,8429 -184414,COCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.3427451,7246 -184416,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(Cl)cc1Cl,0,0.32954153,7671 -184419,C=CCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.22579078,12421 -184424,COc1ccc(CCNc2ncccc2C#N)cc1OC,0,0.39024287,5850 -184426,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C(F)(F)F)c2)c1C,0,0.5416505,2878 -184434,C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.10919431,20865 -184451,COC(=O)c1ccc(C(=O)N=c2sccn2C)cc1,0,0.23136246,12114 -184457,CCN(Cc1ccc(OC)c(F)c1)C(=O)C1CCCO1,0,0.16366698,16800 -184458,CC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.053331554,23192 -184461,COc1ccc(CNc2ncnc3sccc23)cc1,0,0.44511518,4536 -184462,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1ccccc1OC,0,0.1333118,19168 -184469,COc1ccc(-c2cc(C(=O)NCC(c3ccccc3)N(C)C)c3ccccc3n2)cc1OC,1,0.6786601,1225 -184471,Cc1cc2ccccn2c1C(=O)c1ccc(C#N)cc1,0,0.2514982,10978 -184474,Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)c1C,0,0.20019315,14104 -184484,Cc1ccc(C)c2sc(NC(=O)C3CC3)nc12,0,0.44201905,4612 -184497,Cc1cc(OC(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.45541006,4320 -184532,Cc1nn(CCO)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12,0,0.6659278,1367 -184560,COC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.49703264,3558 -184562,Cc1cc(C)n(CC(O)COc2ccc(C(C)(C)C)cc2)n1,0,0.50880027,3369 -184579,CC(=O)c1ccc(NC2=NCCCS2)cc1,0,0.21835689,12884 -184594,CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.14660437,18144 -184602,Cc1ccc(C(=O)CSc2cc(C)[nH]c(=O)n2)cc1,0,0.2630439,10348 -184610,CC(=O)N1CCN=C1SCc1cccc(F)c1,0,0.1265182,19658 -184616,Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.56776017,2503 -184642,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.13672909,18926 -184648,O=C(NCCc1ccccn1)c1cc2ccccc2o1,0,0.21285315,13281 -184658,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,1,0.5328276,3005 -184667,CCOC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(OC)c(OC)c2)c1C,0,0.2840165,9418 -184675,CCc1c(C)nc(SCc2cccnc2)[nH]c1=O,0,0.26828513,10122 -184679,CC(NC(=O)c1ccc(F)cc1)C1CC2CCC1C2,0,0.29046482,9168 -184682,CSc1ncccc1C(=O)Nc1nc(C(C)(C)C)cs1,0,0.3132463,8290 -184688,CNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.20589639,13712 -184700,O=C1c2ccccc2C(=O)C1(CO)c1ccc(OC(F)F)cc1,0,0.5351224,2971 -184704,CCc1c(C)nc(SC/C=C/c2ccccc2)[nH]c1=O,0,0.4480566,4474 -184719,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1,0,0.3133803,8280 -184734,COc1cc2ccccc2cc1C(=O)Nc1nc(C)c(C(C)=O)s1,0,0.6769828,1250 -184737,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.3246663,7846 -184738,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.13357246,19149 -184740,COc1cc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2cc1OC,0,0.5949076,2140 -184746,OC(COCc1ccc(Cl)cc1)CN1CCCCC1,0,0.42538404,5005 -184764,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.17173341,16175 -184773,Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1,1,0.92070967,43 -184778,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.38506782,6003 -184791,O=C(O)c1cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl,0,0.18962055,14849 -184792,NS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Cl)cc1,0,0.14351957,18375 -184809,NC1=NC(=O)C(Cc2ccc(Br)cc2)S1,0,0.2796222,9586 -184811,O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1O,0,0.7542954,672 -184813,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.27915093,9605 -184816,CC(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.29373264,9018 -184820,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.58883095,2214 -184847,CCS(=O)(=O)N1CCN=C1SCc1ccccc1,0,0.16483393,16709 -184851,CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.118300885,20240 -184865,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)OCc2ccccc2)c1,0,0.27165428,9968 -184866,COc1cc(OC)cc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,0,0.3752039,6275 -184872,CN1CCN(C(c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1,0,0.6705722,1320 -184880,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1OCc1ccccc1,0,0.42582113,4994 -184889,COC(=O)COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1,0,0.68941635,1153 -184890,NCC1CC2c3ccccc3C1c1ccccc12,0,0.27948907,9591 -184899,c1ccc(-c2csc(NC3CCCCC3)n2)cc1,0,0.4583993,4264 -184905,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(OC)c1,0,0.18064739,15491 -184930,COc1ccc(C(CNc2ccc(C(F)(F)F)cn2)N(C)C)cc1OC,0,0.31753507,8116 -184933,CCCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.41764322,5190 -184944,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.12484785,19766 -184947,O=C(C(Cl)c1ccccc1)N1CCCC1,0,0.1607864,17006 -184952,CS(=O)(=O)c1ccccc1C(=O)Nc1cccc2ncccc12,0,0.21810374,12906 -184958,COc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc(OC)c1,0,0.21787854,12922 -184976,CN(C)C1(CNC(=O)Nc2ccccc2)CCCCC1,0,0.17099832,16230 -184997,O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)Nc1ccc(-c2ccccc2)cc1,0,0.41880992,5155 -185067,O=C(OCC(=O)N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.17660739,15797 -185085,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2cnnc2)cc1,0,0.13630475,18962 -185087,COCCCn1c(-c2cccc(Cl)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.654446,1472 -185093,Cn1cc(C(=O)O)c(-c2ccc3c(c2)OCCCO3)n1,0,0.16917992,16363 -185111,CC(C)(C)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.17559981,15856 -185116,CCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.23518653,11901 -185117,CCOCc1c(C(=O)Nc2ccc(OC)nc2)oc2ccccc12,0,0.53419507,2984 -185119,Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)cc1,0,0.17521834,15883 -185143,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc(OC(F)F)c1,0,0.57758504,2367 -185145,COc1ccc(OC)c(NC(=O)CCCSc2ccccc2)c1,0,0.24127221,11535 -185161,Cc1cc2ncn(-c3ncccc3[N+](=O)[O-])c2cc1C,0,0.50710464,3394 -185162,CCN(CC)S(=O)(=O)c1ccc(NCCc2ccccn2)nc1,0,0.20795095,13570 -185171,O=C(OCC(=O)N1CCCC1)c1c(Cl)ccc(Cl)c1Cl,0,0.09682941,21639 -185180,CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1,0,0.15877016,17154 -185204,CCC(=O)N1CCN=C1SCc1cc(C)ccc1C,0,0.17789753,15688 -185216,CCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.090669215,21979 -185219,COC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.2420682,11485 -185234,CN(C)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.09480427,21764 -185235,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O,0,0.16047359,17025 -185236,COc1ccccc1N1CCN(CC(O)c2ccccc2)CC1,0,0.3495703,7044 -185240,Cc1ccccc1NC(=O)c1ccno1,0,0.13831228,18797 -185248,COc1cc(-c2csc(NC3CCCCC3)n2)cc(OC)c1OC,0,0.7320754,812 -185250,CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.17873508,15626 -185272,Cc1cc(OC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.5258203,3126 -185278,Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)O)c2ccccc2)cc1,0,0.2067193,13650 -185300,COc1cccc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1OC,0,0.35539752,6864 -185309,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1,0,0.10196304,21342 -185311,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.12490886,19761 -185314,CCOc1cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCC,0,0.5357885,2957 -185316,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCCC2)cc1,0,0.075611286,22672 -185317,CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]c1=O,0,0.13977504,18660 -185333,O=C(Nc1ccc2ccccc2n1)c1ccccc1Br,0,0.5585962,2642 -185354,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1c(F)cccc1Cl,0,0.16994826,16314 -185386,CN(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.14222534,18472 -185391,COc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1,0,0.83870095,242 -185409,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1OC,0,0.28583214,9342 -185414,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1OC,0,0.08940228,22048 -185418,CC(=O)N(CCN(C)C)c1nc2cc3c(cc2s1)OCCO3,0,0.23990716,11614 -185440,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccccc3)c2)nn1,0,0.40182793,5549 -185443,CCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.17009811,16303 -185448,CC1C(=O)N2CCCc3cc(NC(=O)CC(C)(C)C)cc1c32,0,0.28233957,9478 -185459,CC(C)(C)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.34195024,7269 -185461,O=c1cc(CN2CCOCC2)c2cc(Cl)c(O)cc2o1,0,0.5192346,3226 -185469,CN(Cc1ccccc1F)c1ncnc2sccc12,0,0.3974838,5656 -185478,CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.30862808,8444 -185487,COCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2,0,0.6138544,1897 -185505,CCN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,0,0.44176257,4620 -185509,COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O,0,0.46649042,4127 -185514,CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.16333032,16823 -185520,NS(=O)(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1,0,0.15114826,17774 -185525,COCCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.1825667,15351 -185538,Cc1cccc(N2CCN(C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C,0,0.19584636,14415 -185581,NNc1nc2cc3c(cc2s1)OCCO3,0,0.5186253,3232 -185587,COc1cc(CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC,0,0.29395357,9008 -185594,O=C(CC(SCCO)c1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.3405222,7305 -185606,CCN(CCO)c1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.537952,2933 -185609,COc1cc(Cn2c(=O)c3c(OC)c(C)cnc3n(C)c2=O)cc(OC)c1,0,0.335983,7468 -185612,O/N=C(\c1ccccc1)c1nccc2ccccc12,0,0.34315294,7230 -185632,CCS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.18254176,15356 -185636,CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.2937788,9014 -185639,COc1cccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)c1,0,0.74366444,724 -185640,CN(CCCC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13924937,18714 -185642,COC(=O)c1ccsc1NC(=O)CCc1ccccc1,0,0.18770386,14974 -185644,Cc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1,0,0.3049506,8581 -185659,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.18153442,15425 -185674,CC(=O)c1ccc(OCCCC(=O)NC2CCCCC2C)cc1,0,0.12675588,19642 -185676,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1cccc(Cl)c1,0,0.28207546,9489 -185683,CCN1CCSc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc21,0,0.28574044,9346 -185696,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.27226105,9945 -185701,COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CC(C)(C)NC2(C)C,0,0.37951866,6141 -185724,Cc1nc(C)c(-c2ccc(SCc3ccccc3C)nn2)s1,0,0.38842183,5902 -185727,CCOc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.20051776,14083 -185730,Cc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.30536863,8567 -185731,CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1,0,0.5492089,2772 -185738,Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(C)c1,0,0.3538416,6910 -185749,CCOC(=O)c1nc(NCc2ccccc2)sc1C,0,0.47813854,3905 -185773,CCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.15385674,17548 -185775,CCCC(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1,0,0.294006,9003 -185780,CCCC(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.21537398,13098 -185783,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.3755527,6264 -185804,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.11771402,20282 -185810,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1,0,0.1923027,14652 -185835,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21,0,0.13810152,18817 -185837,COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(C)=O)nc12,0,0.54795,2794 -185838,CCCC(=O)N1CCN(c2nc3c(OC)ccc(Cl)c3s2)CC1,0,0.43223688,4843 -185840,Cc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.4963435,3567 -185843,COc1cccc(CN(C)C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)c1,0,0.13307588,19187 -185846,COc1ccc(CCNC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.40006724,5597 -185848,CCc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc1,0,0.18682092,15038 -185883,Cc1cccc(NC(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)c1,0,0.30011994,8766 -185915,Cc1ccc2c(c1)N(CCCC(=O)NCCCN1C(C)CCCC1C)C(=O)CO2,0,0.087581195,22141 -185919,Cc1cc(C)c(C)c(OCC(O)CN2CCN(c3ccccn3)CC2)c1,0,0.3344332,7521 -185954,Cc1ccc(-c2nnc(N3CCN(CCO)CC3)c3ccccc23)cc1,0,0.33838814,7386 -185957,CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(Br)cc2s1,0,0.6042881,2021 -185966,COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC,0,0.56132907,2605 -185969,COc1cccc(N2CCN(S(=O)(=O)c3ccc(CN4C(=O)c5cccnc5C4=O)cc3)CC2)c1,0,0.27108422,9993 -185983,Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1,0,0.71308297,966 -185995,Cc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1,0,0.28193948,9494 -185997,CN1CCN(C(CNC(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc2)CC1,0,0.39747977,5657 -186008,CC(=O)NCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.17077604,16248 -186024,O=C(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(O)cc1O,0,0.5395857,2907 -186036,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1C,0,0.11945497,20159 -186040,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1,0,0.11807227,20257 -186044,CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(F)cc2s1,0,0.5686747,2496 -186048,CCOC(=O)C1CCN(CC(O)COC(CC)c2ccccc2)CC1,0,0.15997793,17065 -186054,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)OCO2,0,0.3291311,7691 -186060,Cc1ccc2c(c1)N(CCCC(=O)NCCCN1CCCCC1)C(=O)CO2,0,0.08563002,22232 -186067,CCOC(=O)C1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,0,0.0767184,22627 -186073,Cc1cc(SCc2ccc(F)cc2)nc(=O)[nH]1,0,0.3253765,7831 -186107,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCc3ccc(Cl)cc3)cc2s1,0,0.17912039,15601 -186110,Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1,0,0.72511125,866 -186113,COc1cc(COc2ccc(-c3nnco3)cc2)ccc1OC(F)F,0,0.3585377,6755 -186125,CCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.19102913,14751 -186129,CC(C)Oc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.1916986,14707 -186143,CCN(CC)S(=O)(=O)c1cccc(C(=O)OC2CC(C)OC2=O)c1,0,0.16250136,16880 -186156,CCOc1ccc(CN(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.18444861,15209 -186162,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1Cl,0,0.25325325,10872 -186165,COc1ccc(OC)c(NC(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1,0,0.27324018,9888 -186171,CC1CCCC(NC(=O)c2ccc3snnc3c2)C1C,0,0.17115432,16221 -186181,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,0,0.23099731,12139 -186183,O=C(NCCCO)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.1732615,16044 -186187,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.1586078,17167 -186188,Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.09519632,21738 -186223,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2csnn2)cc1,0,0.22164586,12656 -186226,CCC1Oc2ccc(C)cc2N(CC(=O)NCC2CCCO2)C1=O,0,0.09232639,21887 -186236,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.19897525,14191 -186238,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.09383443,21814 -186266,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.3210501,7972 -186296,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccco2)c1,0,0.16572244,16646 -186306,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.09522298,21735 -186307,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCC1,0,0.06642381,22945 -186340,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.16231611,16893 -186356,COc1ccccc1NC(=O)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.135282,19030 -186366,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1,0,0.08039204,22487 -186383,CCC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCC1,0,0.11105268,20712 -186392,O=C(Nc1cccc(F)c1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.13853277,18783 -186394,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)CO2,0,0.08895924,22067 -186403,CN(C)c1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.13665292,18934 -186421,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccc(F)cc1,0,0.15897523,17140 -186423,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.08067264,22470 -186424,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.099328116,21504 -186437,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.19064072,14774 -186443,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.08033654,22489 -186445,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1,0,0.22530226,12449 -186456,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.13613491,18979 -186475,Cc1ccccc1CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccco1,0,0.25338677,10865 -186478,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NC1CCCCC1,0,0.14270388,18437 -186491,CCc1ccccc1NC(=O)C1CCCN1C(=O)Nc1ccc(C)cc1,0,0.23737176,11779 -186493,O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.38228568,6071 -186496,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,0,0.12159882,20002 -186500,CC(C)C(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.118023895,20261 -186517,CC(C)C(C(=O)NCc1ccccc1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.08258176,22388 -186538,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2o1,0,0.29043624,9170 -186540,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1,0,0.118049875,20260 -186548,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1ccncc1,0,0.085678905,22230 -186550,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1C,0,0.10635097,21051 -186554,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccco2)cc1,0,0.30211693,8688 -186563,CC1CCCCC1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.09674978,21643 -186573,Cc1ccc(S(=O)(=O)NCCn2nc(C)cc2C)cc1,0,0.19748648,14308 -186578,N#Cc1ccccc1NC(=O)CSc1cn[nH]n1,0,0.23229119,12056 -186589,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCn3ccnc3)C2)cc1OC,0,0.106281884,21058 -186618,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccccn1,0,0.082451,22392 -186625,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.15527642,17434 -186628,S=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1,0,0.66726047,1355 -186646,O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.2793737,9598 -186649,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.24606451,11260 -186656,COc1ccccc1C(=O)NCCCNC(=O)c1cccnc1,0,0.13211979,19251 -186685,CC1CN(S(=O)(=O)c2ccccc2)C(C)N1C(=O)N1CCOCC1,0,0.07557035,22674 -186687,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C(C)C)cc1,0,0.1684405,16435 -186697,O=C(NCCCNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.2629793,10350 -186734,CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O,1,0.7394924,755 -186756,NC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.3228997,7908 -186762,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2cc(C)on2)n1,0,0.15183403,17722 -186767,COc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CCC2)s1,0,0.13679339,18923 -186768,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CC1,0,0.07734841,22606 -186775,CC(C)OC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1,0,0.22162943,12659 -186776,CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccoc1C,0,0.22037688,12736 -186777,NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.1477093,18063 -186779,CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.17023647,16294 -186798,CC(NC(=O)c1ccco1)c1nc(-c2ccccc2)no1,0,0.20150295,14007 -186824,O=C(O)COc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1,0,0.5350585,2973 -186837,Fc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.5556465,2685 -186838,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,0,0.32395288,7875 -186847,Cc1cccc(NC(=O)CSc2cn[nH]n2)c1,0,0.1443269,18306 -186858,Cc1ccc(C)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.21397856,13207 -186865,Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)O,0,0.20430966,13833 -186867,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC,0,0.7615449,622 -186887,O=C(O)CC(c1ccc(F)cc1F)N1Cc2ccccc2C1=O,0,0.20751105,13596 -186892,CC(=O)NCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.17102182,16227 -186895,CC(C)NC(=O)c1[nH]nc2c1CCc1ccccc1-2,0,0.40746108,5420 -186916,O=c1[nH]c(/C=C\c2ccc(O)c(Cl)c2)nc(O)c1[N+](=O)[O-],0,0.75545806,664 -186928,Cc1cccc(C)c1NC(=O)c1c[nH]c2ccccc12,0,0.4263516,4984 -186931,CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.14455383,18291 -186936,Oc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1,0,0.75596637,657 -186937,Cn1cc(-c2ccccc2C(=O)O)c(=O)c2cc(Cl)ccc21,0,0.4235953,5061 -186951,CC(NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.105698496,21093 -186952,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.1390648,18735 -186989,Cc1cc(C)cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.24534085,11295 -186993,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cccs3)C2)cc1,0,0.3029417,8659 -187000,C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.42715177,4960 -187015,S=c1[nH]ccn1CCc1ccccc1,0,0.20956235,13482 -187029,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])C1(O)CCC2C1=CC(=O)OC1,1,0.3730194,6331 -187033,Cc1ccc(NC(=O)C2Cc3ccccc3O/C2=N\O)cc1C,0,0.5336416,2994 -187035,COc1ccccc1C(=O)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.15071183,17819 -187065,O=C(NC1CCCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.10107194,21393 -187083,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccccn1,0,0.09650758,21655 -187107,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1,0,0.17927286,15586 -187130,COc1ccc(CNC(=O)Cc2cccs2)cc1OC,0,0.16397394,16768 -187135,CCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1O,0,0.55667347,2665 -187143,CN(C)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)C)ccc1-2,0,0.39847046,5640 -187162,O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)cc1,1,0.5832506,2291 -187166,NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NN)ccc1-2,0,0.3939253,5769 -187178,CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.6436314,1590 -187186,CCCCN(CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.21907172,12839 -187193,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1,0,0.2590021,10561 -187211,COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1ccc(NC(C)=O)cc1,0,0.39692447,5672 -187216,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCO,0,0.41053316,5355 -187218,Cc1ccc2c(c1)c(N=Nc1ccc([N+](=O)[O-])cc1)c(O)n2C,0,0.707342,1011 -187240,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.30716848,8498 -187246,O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=C1\C=Nc2ccccc21,0,0.5139983,3288 -187252,CC1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1,0,0.09646169,21659 -187259,Cc1cccc(NC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c1C,0,0.20012875,14111 -187272,O=C(O)c1ccc(Nc2ncnc3ccccc23)cc1,0,0.2479617,11165 -187292,O=C(O)c1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1,0,0.59600145,2128 -187298,COc1ccc(CNCCc2c[nH]c3ccccc23)cc1OC,0,0.4876644,3726 -187313,CC(C)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.48648947,3745 -187319,CCCCN(CC)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.33965695,7334 -187320,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.13267067,19218 -187324,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1C,0,0.21941772,12807 -187329,O=C1c2ccccc2NC(c2cccc(O)c2)N1O,0,0.40638432,5444 -187340,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(C(=O)O)cc1,0,0.18310018,15307 -187347,CCCCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.4272106,4959 -187350,Cc1ccc(OCCOc2cccc(/C=N/NC(N)=O)c2)cc1,0,0.42662683,4980 -187353,CC(=O)Nc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.46199238,4194 -187354,COC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.65639585,1455 -187362,COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1,0,0.57166016,2456 -187402,COCc1c(C(=O)N/N=C(\C)c2ccncc2)nnn1-c1nonc1N,0,0.22798245,12303 -187430,COc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1,0,0.34571505,7149 -187439,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccc(F)c1,0,0.29152507,9107 -187449,COc1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1,0,0.61081976,1928 -187490,O=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1,0,0.6617513,1401 -187493,COc1cccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)c1,0,0.30623928,8539 -187494,NS(=O)(=O)c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.16823146,16448 -187533,CCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1,0,0.30388206,8614 -187538,CN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.16784476,16478 -187550,Cc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C,0,0.08285302,22375 -187553,COc1cc(OC)c(NC(=O)c2cncn2-c2ccc(F)cc2)cc1Cl,0,0.62518585,1786 -187554,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC,0,0.070376515,22837 -187555,CC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.28315678,9449 -187556,CN(C)C(CNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccccc1,0,0.27117723,9989 -187562,CS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1,0,0.19970436,14143 -187572,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.1448289,18271 -187573,COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,0,0.44278893,4595 -187579,CCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.4019019,5547 -187620,COCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12,1,0.6341868,1682 -187646,CC(CCc1ccccc1)NC(=O)C(Cc1ccccc1)NC(N)=O,0,0.1488754,17962 -187653,N#C/C(=C(\O)c1cc(Cl)sc1Cl)c1nc2ccccc2[nH]1,1,0.86638623,158 -187659,O=C(c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O,0,0.70719564,1014 -187669,Oc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1,0,0.6654696,1370 -187672,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.22748438,12326 -187676,NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.1341597,19108 -187680,NC(=S)N/N=C/c1ccc(OC(=O)c2cccnc2)cc1,0,0.3154048,8198 -187702,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20219952,13955 -187709,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.3261851,7797 -187724,CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.18186972,15400 -187746,COc1ccc(N(CC(=O)N/N=C/c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.34667417,7126 -187764,O=C(Nc1cccc(C(=O)O)c1)Nc1cccc2ccccc12,0,0.19870181,14217 -187774,CC(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.39486542,5735 -187775,O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.45500734,4326 -187790,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)nc2)cc1,0,0.19317758,14591 -187796,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)NC2(CCCC2)C1=O,0,0.11285325,20589 -187833,O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccc(F)cc2)o1,0,0.24953203,11091 -187853,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1,0,0.1172119,20317 -187863,C/C(=N\Nc1nncc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5324503,3009 -187887,CCOC(=O)c1sc(NC(=O)c2ccc(=O)[nH]c2)nc1C,0,0.37695834,6225 -187895,CCOc1ccc(CN(CC)C(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.48013985,3863 -187906,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc([N+](=O)[O-])c1O,0,0.5522784,2741 -187913,CCOC(=O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.1625185,16877 -187918,O=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.19347443,14569 -187924,COc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc(OC)c1OC,0,0.27103257,9998 -187931,O=C(Cn1cnnn1)NCc1ccccc1,0,0.15461087,17483 -187935,Cc1cnc(=O)[nH]c1SCc1ccc(C(F)(F)F)cc1,0,0.4126613,5306 -187946,O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1,0,0.1496397,17894 -187948,CSc1nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2s1,0,0.48538482,3764 -187958,NS(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.23420899,11957 -187968,NC(=O)c1ccc(NC(=O)c2cncn2-c2ccccc2)cc1,0,0.24935964,11097 -187969,N#Cc1cccc(NC(=O)CC2CCCC2)c1,0,0.17138153,16206 -187984,O=C(NCCCl)Nc1ccccc1OCCOc1ccccc1NC(=O)NCCCl,0,0.6654148,1371 -187992,Nc1cc(=O)[nH]c(SCCSc2ccc(F)cc2)n1,0,0.33037478,7643 -188002,N#Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1,0,0.38573086,5984 -188014,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.08728656,22153 -188017,NC(=O)N/N=C1\CCS(=O)(=O)c2ccc(F)cc21,0,0.17321685,16051 -188048,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,0,0.35009181,7026 -188051,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1OC(F)F)CC3,0,0.2849771,9376 -188057,CCCCNC(=O)CN1CCN(Cc2ccc3cc(OC)ccc3c2)CC1,0,0.22105443,12693 -188062,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)C(F)(F)F,0,0.60527134,2011 -188119,C/C(N)=C(/C#N)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.19170521,14706 -188131,OC(CNCc1ccc(Cl)cc1)COc1ccccc1,0,0.44190818,4615 -188135,CCNC(=O)COc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1,0,0.24718568,11211 -188146,COc1cccc(NC(=O)c2ccc[n+](C)c2)c1,0,0.23383683,11976 -188162,Cc1ccc(C(=O)Cc2nc3ccccc3[nH]2)cc1,0,0.47342247,3988 -188170,NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.13224302,19241 -188190,CN(C)S(=O)(=O)c1cccc(CNCC2COc3ccccc3O2)c1,0,0.2003451,14098 -188200,NC(=O)C1CCCN(CC(O)COCc2ccc(Cl)cc2)C1,0,0.20873423,13526 -188204,O=C(NCc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12,0,0.3790761,6156 -188206,CS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1,0,0.3570945,6808 -188208,CCCOc1ccc(NC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1OCCC,0,0.17398253,15989 -188230,Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,1,0.23124081,12122 -188245,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(=O)[nH]c2ccccc12,0,0.35277635,6936 -188246,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.24921145,11104 -188247,CSCCC(NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.12691551,19622 -188262,Cc1cccc(/C=C(\C#N)C(=O)Nc2ccccn2)c1,0,0.48904714,3693 -188265,C=CCN1C(=O)c2ccccc2NC1c1ccc(Br)s1,0,0.3979361,5649 -188272,CS(=O)(=O)Cc1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.19547251,14437 -188294,Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.16234311,16891 -188306,O=C(O)c1cccc(N/N=C/c2cccc3ccccc23)c1,0,0.67476577,1275 -188331,COC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C,0,0.21683827,12999 -188352,Nc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.23772411,11753 -188353,O=C1NC2=C(C(=O)CCC2)C(c2ccc([N+](=O)[O-])cc2)N1,0,0.3610396,6676 -188364,O=C(Nc1nc2ccccc2[nH]1)c1cccc(Br)c1,0,0.56452423,2552 -188384,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.1315421,19289 -188391,COc1ccc(CCn2c([S-])nc3ccccc3c2=O)cc1,0,0.52769727,3092 -188400,Cc1nc(NC(=O)c2ccco2)sc1C(=O)O,0,0.1832586,15292 -188412,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.074396364,22706 -188426,COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.13576075,19003 -188428,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.16474715,16714 -188430,Cc1ccc(C)c(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.08430993,22307 -188440,Cc1csc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)n1,0,0.61837536,1855 -188445,CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.33371964,7543 -188449,CC(NC(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)no1,0,0.27065507,10014 -188455,Cc1cc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)no1,0,0.31167093,8345 -188462,CC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.11817723,20251 -188472,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1,0,0.3968521,5675 -188489,Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.12122147,20041 -188520,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccn1,0,0.17689893,15780 -188534,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1cccs1,0,0.10293171,21266 -188537,Cc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.14262593,18441 -188544,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1C(F)(F)F,1,0.22293513,12573 -188548,COc1cc(=O)[nH]c(SCC(=O)Nc2ccc3ccccc3c2)n1,0,0.32971945,7667 -188554,CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.11020774,20782 -188578,COCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.0962609,21671 -188590,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0,0.21839014,12882 -188593,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.10739121,20979 -188600,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0,0.24453025,11349 -188608,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0,0.5149962,3278 -188618,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,0,0.28193867,9495 -188638,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.14082927,18583 -188642,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1,0,0.2501191,11057 -188644,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1,0,0.16796353,16467 -188657,CCCCNc1ccc(C(CC(N)=O)NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-],0,0.20211549,13961 -188698,CC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C,0,0.39541852,5720 -188699,CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O,0,0.15322876,17595 -188714,CCN(CC)CCCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC,0,0.1478308,18052 -188721,CCN1C(=NCC(C)C)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.1753922,15870 -188726,CCN1C(=NCCc2ccccn2)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.23030062,12178 -188762,ClCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCl)nn4)O3)O2)nn1,0,0.3302889,7646 -188768,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(CCO)CC(=O)N23)o1,0,0.14604822,18182 -188775,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.08728039,22154 -188782,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.14471999,18279 -188784,CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O,0,0.08247467,22391 -188785,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.09700929,21628 -188803,COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)C[C@@H]2Cc2ccccc2)cc1,0,0.3499272,7032 -188811,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(F)cc1,0,0.1747724,15924 -188831,CCCCCc1ccc(-c2cn(CN3C(=O)c4ccccc4C3=O)nn2)cc1,0,0.37354356,6316 -188846,O=S1(=O)CCOCCCN1Cc1ccccc1Br,0,0.117239445,20314 -188850,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1,0,0.11709658,20323 -188858,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccc(F)cc1)O3,0,0.18911992,14889 -188860,C[C@@H]1CCC(=O)N(C[C@@H](C)CC#N)CC1,0,0.23826161,11725 -188884,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1,0,0.20228878,13950 -188920,Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1,0,0.7065982,1019 -188928,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1OC,0,0.11767552,20286 -188931,Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.36827177,6472 -188936,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.20389669,13856 -188939,COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17786898,15691 -188942,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.2199589,12769 -188949,Cc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1,0,0.16127728,16973 -188981,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1,0,0.265081,10264 -188982,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21,0,0.48833025,3708 -188983,COc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N,0,0.27268603,9925 -188998,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCc2ccccn2)n1,0,0.18390712,15244 -189010,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)cc1,0,0.1764507,15808 -189016,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1,0,0.102061614,21334 -189023,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.11392624,20517 -189027,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3F)ccc21,0,0.17199723,16153 -189063,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.2512113,10999 -189075,Cc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)cc1Cl,0,0.5392478,2910 -189087,Cc1ccc(CNC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1,0,0.36687028,6516 -189092,CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.5016296,3489 -189125,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCOCC1)C(=O)CO2,0,0.04346527,23298 -189128,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CC(C)CC(C)C1)C(=O)CO2,0,0.07265775,22765 -189130,Cc1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.3207475,7991 -189131,CSc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1,0,0.22850889,12263 -189146,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCCC1,0,0.20763938,13588 -189154,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.14528039,18239 -189179,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.09425746,21789 -189181,C[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.23223771,12061 -189192,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11589413,20397 -189195,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OC,0,0.6720146,1304 -189201,CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC,0,0.68014663,1216 -189212,CC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.23885629,11690 -189213,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccccc1F)O3,0,0.17729598,15752 -189250,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.23365018,11990 -189260,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C,0,0.33854946,7379 -189267,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc21,0,0.16908833,16371 -189283,O=C(O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.3880738,5913 -189308,CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.12737489,19585 -189322,COc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OC,0,0.11492191,20469 -189328,COc1ccc(-c2noc3c2-c2nc(-c4ccc(Cl)cc4)sc2CC3)cc1,0,0.8413947,229 -189338,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1,0,0.34316477,7229 -189345,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC1CCC(C)CC1)c1ccc(C(C)C)cc1,0,0.16724715,16521 -189358,O=C(CNC(=O)c1cccs1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2006946,14074 -189372,C=CCn1cc(C(=O)NCCOC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.1390719,18734 -189380,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.19107717,14749 -189392,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1OC,0,0.11546075,20421 -189399,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.14853531,17982 -189400,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCC3C)c(C)o2)cc1,0,0.08415366,22313 -189424,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(F)(F)F)C2c2ccc(N(C)C)cc2)cc1,0,0.24049798,11578 -189443,CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.18830694,14932 -189483,COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC,0,0.4125925,5309 -189496,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.11965703,20140 -189506,CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4ccc(CC)cc4)oc3C)C2)CC1,0,0.13167942,19275 -189509,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1,0,0.10855578,20906 -189516,CCN1CCN(C(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)CC1,0,0.12556519,19721 -189532,Cc1ccc(-c2nc(CS(=O)CC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1,0,0.26116362,10438 -189542,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)c1,0,0.14487955,18268 -189547,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)c1,0,0.12567894,19710 -189555,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)CC1,0,0.09539969,21723 -189570,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.14360848,18366 -189584,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10471622,21161 -189588,COc1ccc(OC)c(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)c1,0,0.77665585,513 -189592,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.1770092,15772 -189612,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c3nonc23)cc1[N+](=O)[O-],0,0.43930638,4681 -189618,Cc1c(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.33369654,7546 -189633,CN(C)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.18037559,15502 -189652,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.49105608,3661 -189654,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)cc1,0,0.08367699,22332 -189662,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c(OC)c1,0,0.66424614,1379 -189666,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCCN1CCOCC1,0,0.08101449,22449 -189670,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c(OC)c1,0,0.05301547,23196 -189676,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CCCCC2C)c(C)o1,0,0.13307397,19188 -189681,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.12666002,19650 -189688,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCCC2)c(C)o1,0,0.074030094,22720 -189690,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3=O)CC1,0,0.5113434,3334 -189691,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,0,0.0848638,22276 -189700,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c(C)c1,0,0.24862708,11128 -189704,COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2,0,0.18436772,15213 -189719,CC1CCCCN1CCCNC(=O)c1c(O)nc2ccccn2c1=O,0,0.18809463,14948 -189748,CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.15830477,17194 -189756,Cc1cc(C)cc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.10844549,20917 -189757,O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.13715371,18899 -189761,COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc(OC)c1,0,0.098212175,21568 -189763,CC1CCC(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)CC1,0,0.090677,21978 -189765,COCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.084686585,22285 -189768,COc1ccccc1N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1,0,0.37532318,6270 -189784,CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21,0,0.4799883,3866 -189797,CC(C)c1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.22730893,12334 -189813,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.1109494,20721 -189840,COc1ccccc1N1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.2111478,13385 -189844,CCCn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(OCC)ccc21,0,0.40652132,5437 -189860,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2n1,0,0.3935484,5775 -189865,CCN1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCCCC2)CC1,0,0.05719789,23133 -189866,CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.049640086,23237 -189874,O=C(NCc1ccc(F)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.115389295,20427 -189884,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.08299554,22368 -189886,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.09985915,21467 -189892,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1,0,0.2944961,8983 -189898,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.32030943,8000 -189902,COc1ccc(N2CCN(CCNC(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1,0,0.32860628,7714 -189905,COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]n2)c1,0,0.19360185,14559 -189932,CCOC(=O)C1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.17685522,15783 -189951,COc1ccccc1C1=NOC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,0,0.1990535,14186 -189963,O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.25337118,10866 -189967,O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCOCC1,0,0.13164863,19277 -189975,COc1ccc(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc1OC,0,0.21174884,13351 -189978,COc1cccc2cc(C(=O)Nc3ccccc3C)/c(=N/NS(=O)(=O)c3ccccc3)oc12,0,0.5190672,3228 -189981,N#CC1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.2901959,9179 -189996,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,0,0.3564455,6829 -189997,CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Oc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1,1,0.80711967,368 -189998,O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2,0,0.31650925,8156 -190000,CCCCN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1,0,0.11969909,20138 -190027,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)C1C,0,0.12279821,19916 -190028,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.11373756,20530 -190031,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.12141425,20017 -190038,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1,0,0.12747918,19574 -190044,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2C)c1,0,0.23009433,12183 -190049,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1,0,0.10763071,20965 -190053,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2C)C4C(=O)NC2CCCCC2)cc1,0,0.14706558,18106 -190072,CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)c1,0,0.1352306,19037 -190078,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.14384703,18346 -190087,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)c(OC)c1,0,0.37109637,6386 -190124,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.16501819,16696 -190132,CC1CCCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.036945034,23326 -190141,Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccccc1,0,0.23787884,11742 -190150,Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.22634631,12390 -190181,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.06471289,22995 -190202,CCN(CC)CCCNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C,0,0.23461764,11933 -190237,O=C(Nc1cc(Cl)cc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCOCC1)C3C(=O)NC1CCCCC1,0,0.16490316,16704 -190248,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.14476265,18277 -190262,CCC1CCCCN1CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.14903018,17951 -190265,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c(OC)c1,0,0.09072823,21971 -190267,COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c(OC)c1,0,0.070178084,22842 -190312,Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.100970216,21396 -190323,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.1404181,18609 -190326,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.1793188,15578 -190331,CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.18514608,15157 -190335,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)cc1,0,0.11054683,20758 -190360,O=C(Nc1cccnc1Cl)c1cc(-c2ccccc2O)on1,0,0.48055595,3855 -190364,Cc1ccc(O)c(NC(=O)c2cc(-c3cccs3)on2)c1,0,0.5001738,3508 -190367,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.098522544,21547 -190381,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.15998913,17062 -190383,Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCC(C)CN4CCC(C)CC4)cc32)c1,0,0.26042917,10482 -190395,CSc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.6564337,1454 -190399,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCC1,0,0.22046119,12728 -190404,CCc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.6536384,1480 -190420,Cc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.276557,9725 -190422,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.05497844,23171 -190445,CCOc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.33358464,7549 -190471,Cc1ccc(S(=O)(=O)/N=C(/NNC(=O)c2cccc(Cl)c2)c2ccccc2)cc1,0,0.26113227,10441 -190477,COCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.2554256,10742 -190483,COCc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N,0,0.54244596,2865 -190528,O=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.08949471,22038 -190530,CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.17007759,16304 -190533,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc21,0,0.22463809,12479 -190547,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)c1,0,0.22971225,12199 -190558,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.3472456,7107 -190579,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2CC1C,0,0.30664217,8517 -190594,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.18448958,15206 -190608,COc1cccc(-c2cc(C(=O)N3CCOCC3)no2)c1,0,0.17401776,15986 -190615,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc2CC1C,0,0.23656735,11827 -190623,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.115558274,20415 -190651,Cc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1Cl,0,0.19131243,14731 -190655,O=C1CCCN2N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)SC2=N1,0,0.2920715,9089 -190671,CCOc1ccccc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1,0,0.1543755,17510 -190672,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1,0,0.21457057,13162 -190688,CCOc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1,0,0.32849777,7717 -190720,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC(C)c1ccccc1,0,0.25741288,10636 -190783,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.27586415,9766 -190809,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc1OC,0,0.5095136,3358 -190820,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.25976145,10513 -190832,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1,0,0.2602823,10489 -190837,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.38400728,6026 -190848,CNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.6501014,1518 -190858,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.39462158,5744 -190864,CSc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2-c2ccccc2)cc1,0,0.67687416,1251 -190871,COc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1,0,0.69504166,1114 -190872,COc1cc(OC)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC,0,0.65705204,1444 -190874,Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2cccc(Cl)c2Cl)cc1,0,0.7367841,773 -190897,CCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1,0,0.21641323,13034 -190898,COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c(OC)c1,0,0.5264318,3119 -190915,Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C#N)OCO3)cc1C(N)=O,0,0.37446705,6291 -190923,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.20786421,13576 -190927,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.13554041,19012 -190938,CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21,0,0.17658094,15799 -190945,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21,0,0.47860497,3893 -190964,CNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.3761647,6250 -190981,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.29647183,8910 -190984,CCOc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CCCC1,1,0.73552936,782 -190998,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(-n2cnnn2)c1,0,0.45547318,4318 -191000,CC(C(=O)NC1CCCCCC1)n1cc([N+](=O)[O-])cn1,0,0.13290091,19201 -191009,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCC4)nn3c2C)cc1,0,0.22870474,12253 -191010,CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.3376738,7410 -191018,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.114926346,20468 -191054,COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCCC4)cc3N(C)C2=O)cc1OC,0,0.72669804,852 -191069,COc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1,0,0.6247549,1791 -191070,CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12,0,0.6094154,1950 -191075,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.11780896,20276 -191076,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)CC1,0,0.7113007,979 -191083,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1Cl,0,0.15333292,17587 -191112,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(Br)cc3C)cc2)no1,0,0.4590931,4249 -191132,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)CC2)cc1,0,0.3291923,7685 -191138,CCOc1ccc(/C=N/NC(=O)c2ccccc2C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.58098894,2320 -191144,COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.61979836,1849 -191153,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)O)C3)c21,0,0.099274434,21510 -191155,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2F)CC1,0,0.13950893,18692 -191160,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccco1,0,0.26262107,10374 -191163,COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12,0,0.4550609,4325 -191168,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCC(C(N)=O)CC4)cc1c32,0,0.09723475,21612 -191192,O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1,0,0.2284998,12265 -191206,COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c(OC)c1,0,0.13619572,18974 -191214,COc1cc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc(OC)c1,0,0.12823379,19513 -191242,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1,0,0.20671429,13651 -191245,COC(=O)c1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,0,0.26717544,10166 -191246,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)c(C)n(C)c1C,0,0.1738202,16000 -191256,O=C1Cc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc3c2N1CCC3,0,0.26409802,10309 -191267,COc1ccc(CNC(=O)CCC2N=C3c4ccccc4N=C(SCC(=O)NCC4CCCO4)N3C2=O)cc1,0,0.18336247,15283 -191274,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)c1,0,0.13900249,18744 -191287,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.62601167,1783 -191319,COc1cccc(-n2nc(C(=O)NCC3CCCO3)c3ccccc3c2=O)c1,0,0.20881708,13520 -191334,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1ccccc1,0,0.4956303,3580 -191362,COc1cccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1OC,0,0.19408192,14524 -191363,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.19494973,14466 -191364,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC,0,0.11480414,20478 -191371,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC4CCCCCC4)nc(C)c3c2C)cc1,0,0.122171134,19962 -191388,COc1ccc(C(=O)CCC(=O)NCc2cc(OC)cc(OC)c2)cc1,0,0.18090294,15467 -191389,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl,0,0.3572038,6805 -191429,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.30788028,8471 -191431,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.20737867,13606 -191453,O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.30307424,8653 -191462,CCOc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.13625954,18970 -191466,COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1,0,0.2035137,13882 -191494,O=C(NC1CCCCCC1)c1ccco1,0,0.15787168,17227 -191505,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.17205949,16146 -191523,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)c1,0,0.20401573,13849 -191529,COc1ccc(OC(C)C(=O)NC2CCCCCC2)cc1,0,0.2290548,12233 -191545,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccccc4)nc(C)c3c2C)cc1,0,0.1584933,17177 -191555,O=C(CCN1N=C(c2ccccc2)CCC1=O)NCC1CCCO1,0,0.08582231,22225 -191561,COc1ccc(CN2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)c(OC)c1OC,0,0.49002773,3680 -191581,CC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1,0,0.33646995,7449 -191597,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1,0,0.15780854,17236 -191600,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC3)cc2c1C,0,0.119469784,20156 -191620,COc1ccccc1CCNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.10027543,21441 -191645,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1,0,0.12635542,19669 -191648,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)NC(=O)CN2C,0,0.16753103,16500 -191662,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(C)c1,1,0.1620938,16913 -191665,COc1ccc(OC)c(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.103682496,21227 -191672,Cc1nn(C(C)C(=O)NC2CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.12092212,20061 -191680,COc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.14130995,18543 -191693,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(CC)CC2)C1=O,0,0.09227817,21888 -191709,CC1CCN(CCCNC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.1706979,16254 -191748,COc1ccc(CN2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1,0,0.21440457,13173 -191757,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.12704243,19606 -191759,CN1CCN(CCCNC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.096978866,21631 -191761,O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.11255629,20608 -191772,O=C1CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1,0,0.18728384,15009 -191788,Cc1nn(CC(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07966877,22514 -191792,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)C1,0,0.0774972,22599 -191799,Cc1ccccc1CCNC(=O)Cn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.13811354,18814 -191808,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)C1,0,0.15847279,17178 -191810,CC1CC(C)CN(CCCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)C1,0,0.1167301,20346 -191820,Cc1cc(C)n2nc(SCC(=O)NC3CCCC(C)C3C)nc2n1,0,0.087907344,22126 -191831,Cc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.17666924,15794 -191852,CC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(Br)cc3)cc2CC1C,0,0.17330872,16040 -191859,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)cc1,0,0.10260619,21293 -191862,O=C(NCCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,0,0.18254383,15355 -191874,CCOC(=O)Cn1ccc(NC(=O)COc2ccc(F)cc2F)n1,0,0.09502046,21751 -191884,CCCCOc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.1283629,19503 -191895,CN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Br)cc1,0,0.10682465,21015 -191911,CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.18294126,15321 -191916,Cc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1,0,0.42469093,5026 -191921,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3cccc(F)c3)N4)CC2C)c1,0,0.5417373,2876 -191930,Cc1ccc(CNC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1,0,0.36496168,6567 -191939,CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3Cl)ccc2c1=O,0,0.25132936,10990 -191941,O=C(NCc1ccccc1Cl)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.1277592,19549 -191945,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14735435,18086 -191950,COc1ccc(OC)c(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.12952086,19425 -191955,O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.1370504,18911 -191963,CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16818249,16453 -191977,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(Br)o1,0,0.31916615,8047 -191995,COc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.1767561,15790 -192012,COc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.15728949,17268 -192020,Cc1cccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.067720056,22908 -192047,COc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1,0,0.25937295,10538 -192056,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1,0,0.45364523,4353 -192059,O=C(CCN1CCOCC1)Nc1cc(C(=O)Nc2ccccc2F)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.28211513,9486 -192062,Cc1cc(C)cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.31408706,8243 -192067,Cc1cc(C)cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.25960523,10520 -192070,COc1ccc(OC)c(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.07034463,22838 -192074,CC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.13404077,19117 -192083,CC(CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.1019149,21345 -192093,COc1cccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1,0,0.6269091,1776 -192098,CC(C)N(Cc1ccccc1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.43705118,4733 -192104,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1cccs1,0,0.27609834,9752 -192147,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1,0,0.13222824,19245 -192154,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1,0,0.12822758,19514 -192160,CCc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.09334422,21838 -192171,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.22827302,12282 -192173,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Br)cc1,0,0.10637384,21050 -192218,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc(Br)c1,0,0.14590017,18196 -192221,CCN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.3010407,8726 -192226,CCc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.09979481,21472 -192243,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1C,0,0.098297,21559 -192255,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C)cc1,0,0.12604216,19685 -192275,CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.1387682,18764 -192288,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.21880223,12855 -192291,CCN1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1,0,0.20214427,13960 -192296,Cc1cc(=O)oc2c(C)c(OC(=O)c3ccco3)ccc12,0,0.3711737,6383 -192298,CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.12145062,20014 -192304,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1,0,0.2013104,14021 -192312,Cc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1,0,0.3937456,5774 -192316,CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.26443842,10294 -192323,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCCCCC1,0,0.09908597,21522 -192324,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C,0,0.49319828,3622 -192334,O=C(COc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.31155947,8355 -192341,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCCC2)CC1,0,0.14782782,18053 -192351,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCC1,0,0.090523526,21984 -192359,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1Cl,0,0.14502198,18258 -192365,Cc1ccc(S(=O)(=O)NC(=O)COc2cc(C)ccc2C(C)C)cc1,0,0.1789614,15610 -192371,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1,0,0.13000005,19390 -192395,CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1,0,0.08436658,22301 -192399,O=C(NCCNC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.15786758,17228 -192405,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.09294538,21858 -192410,O=S(=O)(Nc1ccc(Br)cc1)N1CCOCC1,0,0.2078586,13577 -192411,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.14508455,18256 -192428,C=CCc1ccc(OC)cc1,0,0.20068406,14075 -192454,C[C@]12C(=O)N(c3ccccc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.4781046,3907 -192459,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.15463991,17476 -192469,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.20387793,13860 -192482,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C,0,0.17432861,15954 -192500,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.23105034,12134 -192512,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1,0,0.12626535,19674 -192517,CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(C)n1,0,0.0695881,22859 -192522,COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1,0,0.16687432,16546 -192524,CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.07882568,22550 -192533,CCc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.19959398,14151 -192558,CSCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.037168905,23322 -192568,CCc1noc(C)c1C(=O)N1CCC(CCC(=O)Nc2cccc(OC)c2)CC1,0,0.10531343,21120 -192576,CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.5789582,2345 -192578,Cc1cccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)n1,0,0.29730013,8878 -192584,COCCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.42015895,5131 -192595,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.16663973,16561 -192601,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccncc1,0,0.29191065,9093 -192607,CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)CCC3)C1,0,0.20084138,14060 -192609,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1,0,0.14106475,18564 -192628,COC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1,0,0.18049994,15496 -192644,Cc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1,0,0.2763319,9739 -192646,Cc1ccc(C(=O)NC2CCCC2)s1,0,0.21466617,13151 -192670,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc2c(c1)OCO2,0,0.2905287,9163 -192694,Cc1ccc(OCc2cc(C(=O)N3CCNC(=O)C3Cc3ccccc3)no2)cc1C,0,0.46107274,4211 -192704,COc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4ccon4)cc3o2)cc1,0,0.39997384,5604 -192708,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)nn1C,0,0.23673943,11820 -192723,CC(C)(C)C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2F)CC1,0,0.09869157,21540 -192739,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nonc2C)cc1,0,0.11351847,20543 -192780,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.16027145,17043 -192781,Cc1cccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)n1,0,0.41053894,5354 -192791,O=C1CCC(C(=O)N2CCOCC2)CN1Cc1ccc(Cl)cc1,0,0.08052688,22477 -192796,O=C(c1cscn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.14231993,18462 -192798,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C)cc2)CC1)c1ccccc1,0,0.080947295,22453 -192802,Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnn(-c4ccccc4C)c3)no2)cn1,0,0.46107405,4210 -192806,CC(C)N(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10202771,21339 -192809,Cc1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1,0,0.28161755,9506 -192811,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccc(OC)o2)C1,0,0.25605443,10710 -192816,Cc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)cn1,0,0.24769665,11188 -192817,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1,0,0.18859959,14919 -192839,CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.12083732,20066 -192848,O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.35867506,6750 -192860,O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCN1CCOCC1,0,0.14992437,17878 -192877,Cc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.21582183,13071 -192880,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.10273849,21285 -192909,C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.23825398,11726 -192919,COc1cccc2c1cc1c(=O)n(CC(=O)NCCCc3ccccc3)nc(C)n12,0,0.20129237,14022 -192965,CCOC(=O)NCc1ccccc1,0,0.20471442,13802 -192972,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.2822879,9479 -192976,Cc1ccccc1CNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.09025374,22001 -192982,Cc1cccc2[nH]c(CN(C)C(=O)C3CCC(=O)N(C4CC4)C3)nc12,0,0.13642506,18954 -193000,CSc1ccccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.25779393,10620 -193037,COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1OC,0,0.12936135,19434 -193039,COc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1,0,0.11555161,20416 -193055,Cc1ccc2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1,0,0.3198073,8019 -193082,COc1ccc(NC2CCCN(C(=O)c3oc(C)cc3C)C2)cc1OC,0,0.17957446,15566 -193094,CC1(C)CC(=O)C=C(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1,0,0.3292351,7683 -193100,COC1CCN(C(=O)c2ccc3oc(C(C)C)nc3c2)CC1,0,0.102786325,21282 -193104,CC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1,0,0.22440584,12495 -193118,Cn1ccnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F,0,0.13495557,19060 -193123,CC(=O)Nc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.09077893,21967 -193126,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1,0,0.07031434,22839 -193128,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c(OC)c1OC,0,0.22769386,12319 -193132,Cc1nnsc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.078735195,22553 -193140,O=C(NC(=S)NC1CCSC1=O)c1cccc([N+](=O)[O-])c1,0,0.13742864,18879 -193149,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C=O)cc2)CC1)c1ccccc1,0,0.1974776,14309 -193150,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nonc2C)c(F)c1,0,0.088348225,22104 -193163,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccc(Oc3ccccc3)c2)o1,0,0.49196896,3643 -193175,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cnccn2)cc1,0,0.077548474,22597 -193177,CC(CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1)c1ccccc1,0,0.12430113,19806 -193179,CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1,0,0.13482992,19068 -193183,COc1ccc(C(=O)NC(C)CCn2cccn2)cc1OC1CCN(C(C)C)CC1,0,0.15581231,17397 -193184,O=C(NCCc1cccnc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.12015573,20107 -193187,COc1ccc(N2CCN(C3CCCN(C(=O)CN4CCCCC4=O)C3)CC2)cc1,0,0.09703452,21622 -193192,COc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.13180567,19269 -193214,CCc1csc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)n1,0,0.11223003,20639 -193225,COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.14341843,18380 -193232,Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1C,0,0.1731025,16060 -193235,Cc1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc(C)c1O,0,0.4955449,3583 -193238,COCCCC1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.09140077,21935 -193252,Cc1ccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1,0,0.12171905,19990 -193257,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)o1,0,0.23628838,11842 -193266,Cc1nc(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)sc1C,0,0.2056064,13727 -193287,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)c2cccnc2)C1,0,0.21285205,13282 -193288,Cc1cc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)cc(C)c1O,0,0.24505393,11314 -193299,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)c1OC,0,0.06501859,22980 -193304,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.15890224,17146 -193318,Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C)n1,0,0.06398419,23013 -193324,CC1=C(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)OCCO1,0,0.28637418,9324 -193328,COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccc(C)o3)C2)cc1,0,0.7306991,825 -193335,Cc1ccc2c(C)c(C(=O)NCCN3CCCC(O)C3)oc2c1C,0,0.39501908,5729 -193353,Cc1cnc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1,0,0.16382585,16783 -193360,CN(Cc1cnccn1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.077752575,22587 -193361,Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)o1,0,0.30252358,8672 -193379,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)s1,0,0.3193834,8036 -193389,CC1=C(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)OCCO1,0,0.51959115,3220 -193401,CC(C)c1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n(C)n1,0,0.1373514,18883 -193411,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)no1,0,0.42014396,5132 -193420,COc1ccc2cc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)n(C)c2c1,0,0.4742234,3975 -193430,Cc1[nH]c2ccc(C(=O)NCCN3CCOCC3)cc2c1C,0,0.25367603,10853 -193435,Cc1[nH]c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2c1C,0,0.29255903,9074 -193442,CCn1c(C)c(C)c2cc(C(=O)NCCN3CCOCC3)ccc21,0,0.26809877,10128 -193454,COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1,0,0.19536485,14441 -193460,Cc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.11561362,20411 -193470,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c(C)c1,0,0.31579974,8184 -193474,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccc(F)cc1,0,0.1247246,19775 -193494,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCOCC3)cc12,0,0.19816904,14261 -193495,Cc1c(C)n(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.6098515,1944 -193510,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1,0,0.68594426,1178 -193512,CCCc1nn2c(=O)cc(CSCC(=O)Nc3nnc(CC)s3)nc2s1,0,0.15469292,17472 -193520,Cc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,0,0.63263667,1701 -193525,COc1ccc(C)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.29173473,9098 -193533,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)c1,0,0.41965604,5142 -193560,COc1ccc(CNS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.19804405,14272 -193566,COc1cc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc(OC)c1,0,0.19603007,14408 -193579,CCOc1cc(CNS(=O)(=O)c2cn(C)cn2)cc(OCC)c1OCC,0,0.23436046,11947 -193586,CCn1c(=O)c(CCC(=O)N2CCN(c3ccccn3)CC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.22598675,12407 -193589,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.40406877,5484 -193597,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)cc1,0,0.18422246,15220 -193599,Cc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.18655929,15052 -193603,Cc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.23089969,12144 -193609,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1Cl,0,0.36640036,6532 -193620,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccccc3F)CC2)c[nH]1,0,0.16393414,16771 -193622,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.23890238,11683 -193637,CCOC(=O)c1c(S(=O)(=O)NCCCc2ccco2)c(C)n(C)c1C,0,0.19050284,14780 -193642,Cc1cccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)c1,0,0.23173068,12086 -193645,N#Cc1cccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1,0,0.5970595,2113 -193670,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2ccccc2)c(C)n1C,0,0.14026004,18622 -193676,O=C(CCn1cccn1)Nc1ccc2c(c1)OCO2,0,0.10372469,21225 -193682,NS(=O)(=O)c1ccc2nc(NC(=O)C3=COCCO3)sc2c1,0,0.37702706,6222 -193728,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)Nc1ccc(F)cc1,0,0.07633829,22649 -193735,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1Cl,0,0.33982426,7329 -193740,COC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.18275897,15334 -193750,Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C(=O)N1CCCC1,0,0.19871153,14215 -193795,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1ccc(C)cc1,1,0.3940817,5759 -193800,COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.08859329,22087 -193815,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccccc1Cl,0,0.10798531,20946 -193817,CC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1,0,0.033701457,23339 -193820,Cc1cc(C)n(CCC(=O)N2c3ccccc3CC2C)n1,0,0.16642137,16581 -193821,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.20015925,14107 -193829,Cc1cccc(N(C)S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.26142302,10423 -193831,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.53904915,2914 -193869,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCCC1,0,0.22022167,12751 -193885,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)nc1,0,0.08992622,22019 -193892,CC1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.047622215,23263 -193895,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccc(F)cc1,0,0.073880576,22724 -193897,O=C(CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12)NC1CCCCC1,0,0.13628797,18966 -193906,CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1,1,0.6318233,1710 -193907,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC)c(OC)c1,0,0.3119768,8335 -193912,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3cc(C)no3)s2)C1,0,0.1739647,15991 -193918,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1,0,0.46307227,4172 -193919,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.36170337,6657 -193923,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2)cc1,0,0.41746804,5194 -193925,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cc(C)on3)c2)on1,0,0.4773268,3923 -193934,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)CC1,0,0.07101597,22813 -194004,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc21,0,0.19245444,14643 -194033,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.13598691,18987 -194044,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NC1CCCC1,0,0.10452819,21170 -194049,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccc(F)cc1,0,0.08107377,22447 -194059,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC(C)C)cc2)CC1,0,0.20105928,14044 -194063,Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-],0,0.20049699,14086 -194067,Cc1ccc(CCNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)cc1,0,0.4010226,5566 -194078,Cc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cc(-c3ccccc3)nn12,0,0.2855978,9350 -194098,Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.23961422,11637 -194099,Cc1c(NC(=O)c2ccc3nsnc3c2)cccc1[N+](=O)[O-],0,0.38413733,6024 -194119,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1,0,0.22548999,12436 -194120,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18831122,14930 -194164,CC(=O)Nc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.086385325,22193 -194170,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.18778871,14966 -194171,CSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1,0,0.09444899,21779 -194172,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.16642383,16580 -194173,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.103974946,21205 -194175,CCCNc1c(NS(=O)(=O)c2cccs2)c(=O)oc2ccccc12,0,0.46466035,4155 -194180,CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cn2)CC1,0,0.20024994,14102 -194190,CCCNc1c(NS(=O)(=O)c2cccc(C#N)c2)c(=O)oc2ccccc12,0,0.5479696,2792 -194210,CCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3)nc2s1,0,0.22317345,12562 -194232,Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.18971176,14840 -194304,COc1ccccc1CN1CC(C(=O)NCc2cccc(Cl)c2)CCC1=O,0,0.15774734,17237 -194308,O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccccn2)CC1,0,0.10122062,21387 -194314,COc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c(OC)c1,0,0.090711534,21973 -194377,Cc1ccc(NC2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)cc1C,0,0.48864946,3701 -194411,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.12944864,19430 -194425,CN(C)c1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.109850794,20808 -194431,Cn1c(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)nc2ccccc21,0,0.22783644,12308 -194442,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1cc[n+]([O-])cc1,0,0.5040744,3453 -194446,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccn[nH]2)CC1,0,0.12401512,19825 -194474,CCCc1ccc2oc(C(=O)N(C)Cc3ccn[nH]3)c(C)c2c1,0,0.34836215,7079 -194476,O=C(NC1CCCCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.22159645,12663 -194556,CC1CCCCC1NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.13795719,18831 -194568,CCOC(=O)C1CCN(C(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)CC1,0,0.039668858,23317 -194573,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccccc1F,0,0.12555109,19723 -194576,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1,0,0.13895775,18746 -194583,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CC2C[C@@H]3CC1C[C@H](C2)C3,0,0.59857106,2094 -194587,COc1cccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)c1,0,0.2901923,9180 -194595,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)cc1,0,0.22857659,12261 -194601,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(F)c3)c(C)o2)cc1,0,0.23313302,12013 -194605,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(OC)c3OC)c(C)o2)cc1,0,0.17704388,15767 -194607,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCOCC1,0,0.23976277,11628 -194609,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1cccc(Cl)c1,0,0.24754725,11194 -194624,CCc1ccccc1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.55595165,2678 -194696,CC(CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.10043566,21434 -194701,CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.30351257,8628 -194703,Cc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.13088654,19327 -194704,O=C(NCCc1cccnc1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.33409873,7529 -194743,CN(CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1)CCc1ccccc1,0,0.12883651,19468 -194745,COc1ccc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)c(OC)c1,0,0.30616045,8543 -194751,CCc1cc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1,0,0.27107874,9994 -194755,CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCCC(C(=O)CC(C)C)C3)o2)s1,0,0.12957582,19421 -194792,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(C)CC2)s1,0,0.32466075,7847 -194798,Cc1oncc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.17912367,15599 -194825,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCn2ccnc2C)cc1C,0,0.30088282,8734 -194831,CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)CC1,0,0.25517803,10752 -194832,CN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.37740418,6202 -194840,COc1cc(NC(=O)NNC(=O)c2cc3occc3n2C)cc(OC)c1OC,0,0.3644568,6576 -194845,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCc2ccccn2)C1,0,0.10229981,21312 -194859,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCCC1,0,0.19202416,14676 -194866,COc1ccc2c(c1)cc1c(=O)n(CC(=O)NC(C)CCc3ccccc3)nc(C)n12,0,0.33669505,7437 -194868,Cc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2nccn12,0,0.10243182,21306 -194875,COCC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.2020233,13970 -194877,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2cccc(Cl)c2)CC1,0,0.14722788,18098 -194899,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c(F)c1,0,0.06444842,23001 -194903,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccno2)c(F)c1,0,0.083536826,22338 -194907,COC(=O)CCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.12157741,20007 -194908,CN(C)C1(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CCCCC1,0,0.10611179,21068 -194915,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.43420488,4799 -194929,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.22142008,12673 -194951,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21,0,0.13367061,19142 -194953,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21,0,0.18587367,15103 -194956,CN(C1CCCCC1)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.3912513,5828 -194986,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCCCC2=O)cc1,0,0.28849623,9242 -194996,C[C@@H]1CN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C[C@H](C)O1,0,0.07061112,22827 -195001,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1,0,0.11228516,20634 -195018,CCOc1ccccc1CNC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.122342154,19945 -195024,Cc1ccccc1CNC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.109327875,20853 -195028,O=C(CCCn1ncn2c(cc3occc32)c1=O)NCc1ccccc1F,0,0.084417,22300 -195034,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NC4CCCC4)c(=O)c3c2C)cc1,0,0.14264224,18440 -195044,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.28481007,9381 -195064,COc1ccc(C(=O)C2CCCN(C(=O)C3CCOCC3)C2)cc1OC,0,0.0937653,21816 -195092,Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)sc2n1,0,0.2698561,10054 -195104,COCC1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1,0,0.25930262,10546 -195116,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4Cl)C3)sc2n1,0,0.24269542,11452 -195130,CCOC(=O)C1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.050642442,23223 -195136,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.09462011,21771 -195147,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccc(OCCO)cc1,0,0.63165027,1714 -195166,CCc1cccc(C)c1NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,0,0.2891275,9221 -195183,CCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.2307776,12153 -195206,COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)c1,0,0.19404468,14527 -195215,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CCCCC1,0,0.1170755,20327 -195216,CCOC(=O)C1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.072047286,22785 -195218,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3occc3n12,0,0.06118212,23069 -195222,CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)sc2n1,0,0.2000995,14116 -195230,CCc1nn(CC(=O)NCCCN2CCN(CC)CC2)c(=O)c2cc3occc3n12,0,0.057370655,23130 -195240,Cc1ccc2c(CC(=O)NC3CCS(=O)(=O)C3)coc2c1C,0,0.095654,21709 -195251,COc1cccc(CN(C(=O)COc2ccc(C)cc2)C2CCS(=O)(=O)C2)c1,0,0.14429983,18308 -195269,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.10737329,20981 -195270,CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.40845382,5394 -195292,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)o1,0,0.3098493,8403 -195339,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCNCC1,0,0.14406611,18326 -195362,COc1ccc(CN2CCN(C(=O)Cn3nc(C)n4cccc4c3=O)CC2)c(OC)c1OC,0,0.1456394,18214 -195365,Cc1nn(CCCC(=O)NCCCN2CCN(C)CC2)c(=O)c2c1sc1ccccc12,0,0.14140521,18537 -195379,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.10474267,21160 -195387,Cc1c(C(C)NC(=O)c2cc(COc3cccc4cnccc34)on2)cnn1C,0,0.5983351,2098 -195394,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.24533293,11296 -195398,COc1cccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)c1,0,0.087588795,22140 -195402,Cc1cccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.13264726,19221 -195407,Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.2238067,12531 -195420,Cc1ccccc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.098264225,21562 -195426,CC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1,0,0.15712085,17282 -195439,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1C,0,0.19234654,14649 -195441,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.26840198,10120 -195444,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.26957357,10065 -195478,COc1cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc(OC)c1OC,0,0.15531974,17430 -195499,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CC(C)O2,0,0.079106644,22536 -195519,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.42878836,4928 -195543,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.1603046,17040 -195549,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2Cl)c(C)n(C)c1C,0,0.4593772,4241 -195551,Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)ccc1Br,0,0.28710642,9297 -195552,O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)o2)n[nH]1,0,0.20168868,13990 -195557,O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)n[nH]1,0,0.3470769,7112 -195560,CCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n(C)c1C,0,0.25297347,10887 -195561,COc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1,0,0.1755169,15863 -195565,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.19052076,14778 -195573,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NC3CCCCC3)n12,0,0.2229652,12571 -195575,NC(=O)C1CCN(C(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.09929469,21507 -195576,COc1ccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccc(C)cc43)CC2)cc1,0,0.20553419,13733 -195610,Cc1cccc(C)c1-n1ncc(C(=O)NC2CCCC2)c1C1CCNCC1,0,0.24798721,11164 -195617,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CC3)cnn2-c2ccccc2)CC1,0,0.10418317,21188 -195626,COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1,0,0.40962055,5368 -195627,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl,0,0.20240143,13942 -195630,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(OCC)cc1,0,0.32671186,7773 -195640,Cc1ccc(C)c(NC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.19109407,14742 -195648,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3C)CC2)cc1,0,0.11610667,20389 -195654,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.11090368,20727 -195656,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.18132532,15436 -195674,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.20442067,13824 -195684,Cc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1,0,0.44320112,4588 -195697,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccc(F)cc2)CC1,0,0.19807531,14268 -195701,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1F,0,0.22447155,12491 -195722,Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.182806,15332 -195728,Cc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.19796821,14275 -195772,Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.21252829,13297 -195778,Cc1nnc(SCC(=O)NC2CCCCCC2)n1C(C)C,0,0.12488995,19762 -195808,COc1cc(CN(CC2CCCO2)C(=O)c2cccs2)cc(OC)c1OC,0,0.38340533,6041 -195813,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.3241947,7866 -195815,CCc1nonc1NC(=O)c1oc2ccc(C)cc2c1C,0,0.3001463,8764 -195834,O=C(N[C@H]1CCCCNC1=O)c1cc(COc2ccc(F)cc2F)on1,0,0.21283837,13283 -195840,O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCOCC1,0,0.062357083,23040 -195842,CSc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.09961107,21484 -195858,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1,0,0.23236564,12049 -195868,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1,0,0.19162576,14713 -195874,CN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1,0,0.58044624,2327 -195878,CC1CCN(S(=O)(=O)c2nnc(NC(=O)COc3ccccc3)s2)CC1,0,0.20860587,13535 -195883,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1,0,0.13770846,18855 -195893,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21,0,0.33079606,7627 -195895,CCOc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.37974185,6137 -195908,CC1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.13155462,19288 -195912,COc1ccc(C(CNC(=O)COc2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1,0,0.20685714,13647 -195937,CCc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1,0,0.4679848,4092 -195943,O=C(c1nc2ccc(Cl)cn2c1CN1CCC[C@H]1CO)N1CCCCCCC1,0,0.31368124,8266 -195944,CC(C)c1ccc(NC2CCCN(C(=O)c3ccsc3)C2)cc1,0,0.17441937,15946 -195950,CC(=O)Nc1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.09912944,21519 -195957,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.15270796,17644 -195980,Cc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1,0,0.17084512,16242 -195981,O=C(NCCCN1CCCCC1)c1ccc(CS(=O)c2ccc(F)cc2)o1,0,0.2058719,13714 -195999,COc1ccc(S(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,0,0.14456548,18289 -196008,COc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.3361186,7462 -196018,Cc1nn(CC(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cccn12,0,0.065401174,22973 -196021,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.3473536,7105 -196027,COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1OC,0,0.16901365,16376 -196035,Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.25405926,10828 -196040,O=C1COc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2N1,0,0.3293542,7678 -196064,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccc(C)s3)cc2)n1,0,0.29848942,8830 -196107,O=C(c1ccc(CS(=O)c2ccc(F)cc2)o1)N1CCN(C2CCCCC2)CC1,0,0.20641217,13670 -196126,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.082187176,22403 -196134,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1,0,0.3752845,6271 -196138,O=C(NCC1CCCO1)c1cc(-c2ccc(F)cc2)no1,0,0.21369231,13221 -196141,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,0,0.2887134,9232 -196152,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCCN(C)Cc4ccccc4)ncc3c2c1,0,0.12755655,19569 -196155,CCOC(=O)C1CCCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)C1,0,0.08555215,22234 -196157,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC,0,0.3212867,7960 -196172,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.14874116,17971 -196194,CC1=C(C(=O)Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2C)SCCO1,0,0.3755673,6263 -196200,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3cccc(Cl)c3)o2)CC1,0,0.3199242,8017 -196231,CCc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12,0,0.14671673,18133 -196234,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C)CC3)=C2)cc1,0,0.10479238,21155 -196254,COC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.116759114,20344 -196266,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1,0,0.33391142,7535 -196277,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1,0,0.17759503,15718 -196311,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCC(C)CC3)cc2CC1C,0,0.03666783,23327 -196380,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)cc1OC,0,0.13747376,18876 -196387,CC1CCN(C(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.094675295,21769 -196395,CC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.25892085,10570 -196397,COc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.44425017,4558 -196408,Cc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.38466996,6014 -196412,COc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)cc1,0,0.3231145,7903 -196418,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.1747763,15923 -196419,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1,0,0.3420833,7263 -196422,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.26866797,10108 -196423,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.0953913,21724 -196454,CC1Sc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2NC1=O,0,0.1988526,14200 -196460,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1,0,0.3399573,7323 -196503,CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1,0,0.21779893,12931 -196506,COc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.21218307,13326 -196508,CC(C)OCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.17787808,15690 -196514,O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.17016773,16298 -196517,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCC3)s2)c1,0,0.1248532,19765 -196518,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.25200868,10948 -196539,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.15654656,17336 -196571,COc1cccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)c1,0,0.1452392,18241 -196576,Cc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.40525422,5467 -196598,COc1cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc(OC)c1,0,0.1292497,19442 -196615,CC(=O)N1CCSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.23710151,11797 -196617,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.29606253,8926 -196618,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.27865314,9628 -196623,O=C1CSc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1,0,0.17512001,15895 -196624,CC1Sc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2NC1=O,0,0.2205306,12724 -196641,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2ccccc2O1,0,0.18538639,15135 -196644,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1,0,0.23348577,11998 -196645,CN(CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21)Cc1ccccc1,0,0.21614987,13050 -196656,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2CC1C,0,0.39126787,5827 -196657,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CC(C)CC(C)C4)CC3)cc2CC1C,0,0.10850185,20909 -196674,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ncccc4C)CC3)cc2CC1C,0,0.16368209,16795 -196687,CCC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.20741712,13603 -196701,Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.32866478,7708 -196705,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.28350544,9434 -196710,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(Br)cc1,0,0.17813717,15671 -196733,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3)cc2NC1=O,0,0.08972576,22030 -196740,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Br)c1)CC(C)O2,0,0.19494973,14467 -196752,COc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1,0,0.13086398,19329 -196764,COc1ccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.43571073,4759 -196766,COc1ccc(-n2ccn(CC(=O)Nc3ccc(OC)cc3OC)c(=O)c2=O)cc1,0,0.24695183,11223 -196787,Cc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)cc1C,0,0.48712566,3735 -196806,Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.3257836,7816 -196816,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(C)c1C)OCC(=O)N2,0,0.4513564,4396 -196819,COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4ccccc43)CC2)cc1,0,0.27391645,9846 -196840,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2CC1C,0,0.20235348,13947 -196865,CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.3608036,6679 -196885,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.121582896,20006 -196901,COc1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.38377228,6033 -196927,Cc1ccc(CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.29774645,8860 -196930,COC(=O)c1cc(S(=O)(=O)Nc2c(C)cccc2C)cn1C,0,0.23760256,11764 -196931,COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C,0,0.20452294,13818 -196940,CC(=O)c1cccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)c1,0,0.19494441,14468 -196956,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.27839294,9640 -196966,Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2,0,0.3488296,7064 -196967,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2,0,0.5921717,2173 -197004,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)n1,0,0.21028896,13432 -197009,CCOc1ccc(CNC(=O)CCCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.12825525,19511 -197010,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3cccc(OC)c3)CC2)cc1,0,0.5548909,2693 -197014,COc1ccc(CCNC(=O)CCC(=O)n2ncc3ccc(Cl)cc32)cc1OC,0,0.116513185,20370 -197026,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c(F)cccc1Cl,0,0.5742958,2420 -197027,Cc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12,0,0.574299,2419 -197041,COc1cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc(OC)c1OC,0,0.37914208,6153 -197050,O=S(=O)(NCc1ccc(F)cc1)c1ccc(-n2cccn2)cc1,0,0.2517767,10965 -197055,COc1ccc(CCC(C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.27879712,9618 -197059,O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccccn2)CC1,0,0.19138514,14725 -197079,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)C1,0,0.12358777,19862 -197080,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)cc1F,0,0.14519913,18249 -197099,O=C(CNC(=O)c1ccco1)NCC(=O)Nc1ccccc1,0,0.119264066,20176 -197121,COC(=O)c1cc(S(=O)(=O)NCC(C)c2ccccc2)cn1C,0,0.18657273,15051 -197125,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)C1,0,0.17887229,15617 -197141,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.102848604,21275 -197146,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccc3nccnc3c2)C1,0,0.18845451,14926 -197166,COc1cc(Cl)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1,0,0.393456,5776 -197172,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1,0,0.18168308,15413 -197179,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2cscn2)CC1,0,0.073358566,22741 -197207,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)c1,0,0.32782784,7738 -197238,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(Sc2ncn[nH]2)c1,0,0.43925965,4682 -197249,CC(=O)Nc1ccccc1NC(=O)COc1cccc2ccccc12,0,0.27300227,9902 -197260,Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccccc3[N+](=O)[O-])c2c1,1,0.6695083,1331 -197274,COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)o1,0,0.30836862,8451 -197287,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccccc1F,0,0.25635296,10688 -197307,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.13580886,18997 -197317,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.70806813,1005 -197319,CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc(OCC)c1OCC,0,0.3873534,5935 -197337,Cc1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.08864723,22085 -197341,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.13651973,18944 -197353,CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1,0,0.39507493,5728 -197354,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccs1,0,0.58778876,2228 -197372,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2C1,0,0.53332275,3000 -197380,CC1CCCCN1CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.29003623,9187 -197384,Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)nc1,0,0.6321067,1707 -197404,CN1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)CC1,0,0.12796405,19534 -197407,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c1,0,0.08699805,22167 -197435,COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1OC,0,0.19861262,14226 -197445,CC(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.14961092,17896 -197474,COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.19431217,14507 -197477,CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.110013835,20794 -197494,O=C(CNC(=O)c1ccccc1F)N/N=C\C=C\c1ccccc1,0,0.20088579,14056 -197495,Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1,1,0.4526856,4368 -197496,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.12562485,19714 -197502,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1ccc(Br)cc1,0,0.45640504,4304 -197510,CCc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1,0,0.35235757,6955 -197514,Cc1ccnc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1,0,0.23942792,11645 -197524,O=C(NCC1CCCN(C(=O)c2cc(Cl)ccc2F)C1)c1ccc(F)cc1,0,0.1862464,15076 -197533,CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1,0,0.08909326,22060 -197540,CC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.15204756,17703 -197542,CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cccc2s1,0,0.7175743,930 -197543,COc1ccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1,0,0.32842413,7721 -197553,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1cccnc1Cl,0,0.29317984,9045 -197568,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.14572923,18209 -197585,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1F,0,0.24791905,11168 -197586,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)CC1,0,0.3082292,8456 -197599,Cc1cc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)on1,0,0.3847297,6013 -197600,NC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1,0,0.2138197,13215 -197611,CC1CC(C)CN(C(=O)CCc2nnc3ccc(N4CCCCC4)nn23)C1,0,0.1087714,20894 -197615,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.14804178,18033 -197621,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.26823145,10125 -197641,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.2015531,13999 -197665,CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.037002046,23325 -197701,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCc1ccc(F)cc1,0,0.12388189,19835 -197707,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1,0,0.21817932,12901 -197708,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(F)cc5)n4n3)CC2)c1,0,0.17051005,16270 -197727,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.17399886,15988 -197749,COc1ccccc1N1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.2519975,10950 -197753,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)cc1,0,0.07334806,22742 -197756,Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCC(C)CC5)nn34)CC2)c1,0,0.10506505,21135 -197767,Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCCC3)nnc12,0,0.11120786,20699 -197790,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1,0,0.14806333,18031 -197806,CSc1ccccc1OCc1cc(C(=O)NCCCc2ccccc2)no1,0,0.4837778,3802 -197813,O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21790145,12919 -197847,COc1ccccc1CN1CC(C(=O)NCCCc2ccc(F)cc2)CCC1=O,0,0.14786091,18049 -197866,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.16592073,16629 -197872,CN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCCc1ccccc1,0,0.36065567,6682 -197883,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1,0,0.17978996,15542 -197911,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.23545468,11892 -197916,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)c1,0,0.15414454,17522 -197926,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccc(Br)cc1,0,0.26902488,10092 -197931,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.23718083,11793 -197933,O=C(c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2843386,9407 -197940,COc1cccc(CN2CC(C(=O)N3CCCC3)CCC2=O)c1,0,0.09628475,21670 -197957,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.26539403,10249 -197973,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.26539403,10250 -197977,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13995042,18642 -197990,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.09423638,21792 -197993,O=C(NCC1CCCO1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1,0,0.2779753,9659 -198008,Cc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.16589889,16632 -198016,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.2262176,12397 -198020,CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.09310887,21852 -198023,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O,0,0.30897674,8428 -198035,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C)c1,0,0.10401218,21202 -198065,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.1235268,19866 -198071,O=C(NC1CCCC1)c1cc2ccccc2o1,0,0.21224512,13319 -198079,CCc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1,0,0.16035017,17033 -198131,COc1ccccc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.10506249,21136 -198139,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1,0,0.24028128,11592 -198190,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1,0,0.12494563,19756 -198213,Cc1cccn2c(=O)c3cc(C(=O)N4CCOCC4)n(C)c3nc12,0,0.4571396,4292 -198227,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2F)cc1NN1CCCCC1,0,0.26349232,10333 -198231,O=[N+]([O-])c1ccc(Oc2cc(NC3CCCCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.44545755,4532 -198246,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)cc1NN1CCCCC1,0,0.5243911,3146 -198249,CN(C)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1,0,0.66889393,1338 -198261,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.20837286,13545 -198267,COC(=S)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.2916601,9101 -198269,Cc1ccccc1NC(=S)c1ccc2ccccc2n1,0,0.59070194,2193 -198276,O=S(=O)(/C=C/c1cccc(Br)c1)N1CCOCC1,0,0.47598276,3949 -198286,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.15629067,17360 -198297,COc1ccc(CCNC(=O)CNCC(c2ccccc2)N(C)C)cc1OC,0,0.111773245,20662 -198300,O=C1CN(C(=O)/C=C/c2cc(Br)ccc2F)CCN1,0,0.6095552,1947 -198321,COc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.23237738,12047 -198348,COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1,0,0.2967096,8898 -198387,Cn1c(=O)c2c(nc(N3CCCC3)n2C)n(C)c1=O,0,0.21804777,12908 -198388,O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1,0,0.25892475,10569 -198390,O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1,0,0.7789233,500 -198404,COc1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.09477322,21765 -198415,CC(C)Oc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1,0,0.34402922,7196 -198425,O=S(=O)(c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)N1CCCC1,0,0.12933448,19435 -198429,Cc1cc(C)nc(N2CCCC(C(=O)NC3CC3)C2)n1,0,0.19108725,14746 -198434,CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)CC(=O)N=C2C=CC=CN21,0,0.15640628,17352 -198435,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.08643944,22190 -198477,O=C(NC1CCN(C(=O)Nc2cccc(F)c2)CC1)c1ccco1,0,0.11474645,20483 -198515,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.1976391,14300 -198518,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.23171061,12088 -198522,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)cc1,0,0.16822396,16450 -198545,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.3387079,7371 -198550,O=C(O)c1ccc(Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.12412155,19818 -198568,CCOc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.2909112,9135 -198570,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccco1,0,0.08044374,22482 -198581,O=C(CCCc1nc(-c2ccccc2)no1)NC1CCCC1,0,0.15697908,17293 -198592,NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1484431,17993 -198601,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.3130094,8298 -198603,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.08563,22233 -198604,COc1cc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c(OC)cc1Cl,0,0.13661548,18939 -198615,COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1OC,0,0.4290574,4918 -198619,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)s1,0,0.104079574,21195 -198623,Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)c1,0,0.04842463,23253 -198637,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.19101119,14753 -198638,CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.17806959,15674 -198655,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1C,0,0.22245483,12613 -198675,Cc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.15933523,17121 -198687,COc1ccc(O)c(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1,0,0.41929305,5146 -198688,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.33980143,7331 -198697,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.14451551,18295 -198707,Cc1cccc(-c2noc(CNC(=O)c3ccco3)n2)c1,0,0.20421782,13838 -198710,CCOc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.16897735,16381 -198711,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC,0,0.525764,3128 -198733,CCOCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.2733135,9885 -198735,CCC(=O)NCCc1nc2cc(NC(=O)c3ccco3)ccc2n1C,0,0.15438764,17509 -198748,Cn1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1,0,0.13964759,18671 -198750,O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.07694014,22616 -198754,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.26094812,10454 -198772,O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1,0,0.19098309,14756 -198775,COc1cc(S(=O)(=O)Nc2ncn[nH]2)ccc1Cl,0,0.21108544,13389 -198778,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2o1,0,0.4042539,5482 -198788,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccccc1Cl,0,0.3078007,8474 -198821,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1,0,0.108101085,20935 -198837,CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.23461075,11935 -198842,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC(C)=CN21,0,0.18185245,15402 -198850,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.123283,19884 -198859,Cc1c(CCOC(=O)c2ccccc2)sc[n+]1CC(=O)c1ccc(Br)cc1,0,0.48495072,3774 -198861,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1,0,0.23887773,11686 -198863,CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.30812457,8463 -198868,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.117332235,20307 -198872,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.21564253,13080 -198883,COc1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1,0,0.21687312,12996 -198891,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5F)C4)nc32)cc1,0,0.31004784,8398 -198894,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1OC,0,0.09276779,21867 -198897,COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1OC,0,0.40679297,5436 -198903,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nc(OC)n1,0,0.29674768,8895 -198910,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2,0,0.38192472,6080 -198917,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1,0,0.2511084,11007 -198934,CCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1,0,0.22407326,12514 -198944,CCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1,0,0.15307194,17611 -198958,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccco1,0,0.43259773,4837 -198959,COc1cc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)c(C(=O)O)cc1OC,0,0.363949,6589 -198964,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.090817645,21962 -198967,CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccccc2)c1,0,0.103325486,21244 -198990,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccc1Cl,0,0.23482406,11923 -199008,Cc1ccnc(N2CCCC(C(=O)Nc3cccc(C)c3C)C2)n1,0,0.24277572,11443 -199013,CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCCCC1,0,0.07777501,22586 -199022,O=C(NC1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1,0,0.08852848,22091 -199039,Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.172529,16108 -199041,O=C(NC(=S)Nc1ccccc1Cl)c1ccco1,0,0.26760593,10149 -199055,COc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.16916142,16365 -199059,Cc1ccc(OCC(=O)Nc2cccnc2Cl)cc1C,0,0.27123657,9985 -199060,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1Cl)c1ccco1,0,0.16130424,16970 -199094,Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)c(C)o1,0,0.23138726,12113 -199103,O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCCCC3)cccc12,0,0.27354652,9868 -199108,COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccs1,0,0.37186527,6361 -199111,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccncc2)cc1,0,0.10315281,21255 -199112,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nccs1,0,0.28450257,9398 -199123,CCOC(=O)C1CCN(C(=O)CN2C(=O)C(C(C)C)Oc3ccccc32)CC1,0,0.05733035,23131 -199125,Cc1cc(NC(=O)CSc2nnc(C)n2C)no1,0,0.10726813,20987 -199132,CC1CCN(C(=O)CSc2ccc(-c3ccc4c(c3)OCCO4)nn2)CC1,0,0.06647947,22944 -199135,CC(C)n1nnnc1SCC(=O)NC1CCCC1,0,0.093665235,21820 -199137,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1,0,0.338905,7361 -199157,O=C(Nc1ccc(NC(=O)c2ccccc2F)cn1)c1ccco1,0,0.3100581,8397 -199159,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1,0,0.7294686,830 -199165,O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccc(F)c1,0,0.31426284,8238 -199181,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.124104686,19819 -199184,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1)NC1CCCC1,0,0.12768695,19556 -199191,CCn1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14145781,18533 -199193,CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.12570192,19709 -199198,CC1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)CC1,0,0.17861871,15632 -199202,COc1c(C)cc(S(=O)(=O)NCc2ccco2)c(C)c1C,0,0.38618156,5971 -199216,COCCCn1nnnc1SCC(=O)Nc1nc2ccccc2s1,0,0.20340666,13887 -199217,CCCCn1nnnc1SCC(=O)Nc1cccc(C)c1,0,0.13498123,19057 -199220,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.11758389,20294 -199223,COc1cc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc(OC)c1OC,0,0.24951363,11092 -199241,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccc(Br)cc1,0,0.15686612,17305 -199250,Cc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c(C)c1,0,0.32147574,7953 -199255,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.17743596,15739 -199258,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(OC)c3)cn2)cc1,0,0.46692654,4116 -199286,NC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.096385054,21664 -199287,CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4C(=O)O)ccc1c23,0,0.17066117,16258 -199305,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccco1,0,0.13919653,18720 -199307,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.15117314,17773 -199311,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1,0,0.48777187,3724 -199314,COc1ccc(N2CC(C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1,0,0.23763105,11758 -199321,N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,1,0.8180458,315 -199352,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.09216704,21895 -199354,Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.11499836,20461 -199368,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)cc1,0,0.5882451,2219 -199377,O=C(CSc1nncn1-c1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.14466919,18282 -199390,CC1(C)C(C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1(C)C,0,0.14760289,18071 -199391,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc2ccccc12,0,0.51816225,3238 -199399,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.38360146,6037 -199401,O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1,0,0.123441786,19875 -199403,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Br)cc1F,0,0.16905454,16375 -199426,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.19657692,14368 -199438,COc1ccc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.13536544,19025 -199444,CCn1c(SCC(=O)N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06446737,23000 -199464,Cc1ccc(NC(=O)Cn2nnc(-c3ccc4c(c3)OCO4)n2)cc1F,0,0.18693377,15031 -199473,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)cc1,0,0.1558834,17389 -199474,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.102318026,21311 -199480,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1,0,0.13894798,18747 -199487,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F,0,0.22091945,12709 -199495,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC,0,0.11902659,20193 -199510,CC1CCN(C(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)CC1,0,0.12675054,19643 -199517,CC1CN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC(C)O1,0,0.117053285,20329 -199533,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(C)n1,0,0.38977036,5864 -199544,CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC#N)C1=O,0,0.16410352,16757 -199565,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)c(OC)c1,0,0.09144087,21933 -199571,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)NCCCOC(C)C)CC3)CC2=O)cc1,0,0.047627557,23262 -199581,COc1ccc(OC)c(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.12679492,19637 -199597,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC,0,0.42956376,4907 -199600,CCCn1c(SCC(=O)N2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12503825,19749 -199601,O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCOCC1,0,0.057164807,23134 -199633,O=C(Nc1nccs1)C1CC(=O)N(c2ccccc2)C1,0,0.12677231,19640 -199634,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccccc1O,0,0.123848155,19837 -199636,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.19863296,14223 -199639,O=C(CCS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.11698071,20334 -199656,O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(F)cc1,0,0.12360275,19858 -199662,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.11465057,20488 -199673,CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2ccco2)nc1C,0,0.28995746,9191 -199674,Cc1nonc1NC(=O)CSc1nnc(N)s1,0,0.15917103,17130 -199688,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F,0,0.26231942,10393 -199690,CCOc1ccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)cc1,0,0.26243374,10384 -199692,COc1ccccc1NC(=O)NC1(C(=O)N2CCN(C)CC2)CCCCC1,0,0.1377531,18852 -199713,Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1,0,0.08894759,22068 -199736,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1,0,0.2797963,9577 -199742,Cc1csc(SCC(=O)Nc2nnc(C)s2)n1,0,0.11867552,20215 -199762,O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.43215513,4846 -199763,COc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.11014136,20787 -199768,CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1,0,0.50189155,3481 -199775,O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1)c1ccco1,1,0.9390208,25 -199792,COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)cc1,0,0.1584442,17181 -199814,Cc1ccc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)o1,0,0.44445395,4553 -199824,Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c(C)c1,0,0.22532858,12445 -199848,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncs1,0,0.17886338,15618 -199854,Cc1ccccc1NC(=O)CSc1nnc(C)c2ccccc12,0,0.18589304,15100 -199860,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)cc1,0,0.0775973,22595 -199889,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.1920988,14670 -199898,CSc1nsc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1,0,0.19480225,14476 -199925,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.18833236,14929 -199926,COC(=O)/C=C1\SC(=NC(=O)c2ccc(OC)cc2)NC1=O,0,0.6356349,1666 -199936,Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)c(Br)c1,0,0.20791996,13572 -199944,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c(OC)c1,0,0.6186214,1854 -199946,O=S(=O)(c1ccc2ccccc2c1)N1CCOCC1,0,0.26179376,10408 -199955,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.099941924,21463 -199966,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccco1,0,0.103237964,21249 -199971,CCOc1ccccc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.12040261,20089 -199981,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1,0,0.35644403,6830 -199989,O=C(NC1CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.09344479,21830 -199992,CCCc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.31026042,8393 -199995,Cc1nonc1NC(=O)CSc1ccccn1,0,0.15227926,17688 -199999,Nc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.4087317,5386 -200033,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.15555191,17412 -200038,Cc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2)cc1,0,0.090318754,21999 -200040,Cc1cc(=O)[nH]c(SCC(=O)Nc2nonc2C)n1,0,0.13327962,19171 -200069,CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.14313777,18406 -200085,COc1ccc(S(=O)(=O)N2CCN(C3CCCC(C)C3)CC2)cc1,0,0.25133535,10989 -200112,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.10204551,21336 -200113,CCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10828939,20924 -200133,O=C(CSc1nccc(=O)[nH]1)Nc1cccc2ccccc12,0,0.16444594,16735 -200141,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.058020774,23121 -200161,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1,0,0.18733564,15003 -200164,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.08327867,22352 -200166,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1,0,0.17760707,15717 -200174,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.103158355,21253 -200215,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.60833365,1965 -200225,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1)c1ccccc1,0,0.16535926,16674 -200226,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.0683184,22897 -200229,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.08053751,22476 -200241,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1,0,0.20919274,13501 -200254,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.12221658,19956 -200263,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C,0,0.08943035,22044 -200265,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.22584495,12418 -200295,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.097750366,21590 -200301,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.19837156,14248 -200305,COc1ccc(OC)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.24472106,11335 -200311,CC(C)CCNC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1,0,0.0789689,22544 -200315,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1,0,0.115771875,20401 -200320,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,0,0.12427174,19808 -200325,COc1cc(SC)ccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.0959166,21694 -200327,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1,0,0.28317052,9448 -200332,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Br)cc1,0,0.15839621,17185 -200377,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.1249109,19760 -200399,COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.06540794,22972 -200416,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.11301015,20576 -200419,CCC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.06280408,23033 -200429,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.14766866,18067 -200443,COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.11244625,20617 -200457,Cc1cccc(NC(=O)CSc2nnc(C)c(C)n2)c1,0,0.13564782,19006 -200472,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)cc1,0,0.28027314,9554 -200478,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)C2CCCCC2)cc1,0,0.09703101,21623 -200489,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)o1,0,0.49192223,3644 -200513,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2cccc(C)c2C)cc1,0,0.34151953,7282 -200525,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.18538082,15136 -200527,Cc1cc([N+](=O)[O-])nn1CC(=O)N(C)C1CCCCC1,0,0.13525836,19035 -200536,COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(OC)n1,0,0.20848508,13541 -200540,CCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC,0,0.08143773,22428 -200549,O=C(NCCCn1ccnc1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.08004939,22497 -200568,COc1ccccc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.323233,7899 -200575,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1,0,0.19544357,14438 -200583,Cc1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1,0,0.6034721,2026 -200596,COc1ccc(CCNC(=O)C(C)OC(=O)c2cccs2)cc1OC,0,0.1422959,18464 -200604,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.09365062,21822 -200614,CCOC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.121624425,20000 -200621,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1,0,0.14015637,18629 -200624,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCC1)C(=O)C(C)(C)O2,0,0.112433374,20619 -200628,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(F)c2)n1,0,0.06738035,22919 -200649,COc1ccc(Cl)cc1NC(=O)CN1CCC(NC(=O)C2CC2)CC1,0,0.16576889,16641 -200678,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1,0,0.18290019,15324 -200683,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)s1,0,0.2501954,11054 -200727,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1F)c1ccco1,0,0.09259699,21872 -200732,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1cccc(O)c1)c1ccco1,0,0.13079509,19333 -200746,O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.22309135,12565 -200749,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)C2CCCC2)cc1,0,0.08358327,22334 -200780,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.10718848,20990 -200782,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c(C)c1,0,0.11096605,20719 -200786,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1,0,0.11799939,20263 -200808,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.1680762,16459 -200812,COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(C)C,0,0.05740904,23128 -200816,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.19029394,14796 -200818,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N12,0,0.27020708,10041 -200826,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.17423895,15964 -200833,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1F,0,0.085013255,22264 -200839,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.07655979,22636 -200849,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.09484885,21760 -200862,CSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)o1,0,0.1389263,18750 -200873,CCc1ccccc1N1CC(C(=O)Nc2cc(C)on2)CC1=O,0,0.13202679,19254 -200879,Cc1cccc(N2CC(C(=O)Nc3nccs3)CC2=O)c1C,0,0.18339847,15281 -200883,CN(C)c1cc2c(cc1NS(=O)(=O)c1ccccc1)n(C)c(=O)n2C,0,0.269308,10081 -200885,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl,0,0.16791011,16472 -200891,COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.10323216,21250 -200920,Cc1sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2c1C,0,0.5854952,2260 -200928,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.056540262,23141 -200938,Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.10851069,20908 -200942,CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.21784604,12925 -200947,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.09911781,21520 -200952,O=C(COc1ccccc1)Nc1c(Cl)ccc2nsnc12,0,0.36943284,6430 -200967,COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.081223324,22439 -200985,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.14277063,18429 -201009,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCC1,0,0.086379394,22194 -201013,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1ccc(F)cc1,0,0.22466505,12476 -201017,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)cc1,0,0.084967494,22271 -201024,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.15833685,17190 -201026,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1OCC,0,0.075639114,22670 -201037,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1OC,0,0.27672964,9718 -201047,COc1ccc(Cc2nnc(NC(=O)COc3ccc4c(c3)OCO4)s2)cc1,0,0.35132977,6989 -201078,Cc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.26921445,10085 -201096,CC(=O)NCCc1nc2cc(NC(=O)COc3ccc(C)cc3)ccc2n1C,0,0.2415452,11516 -201136,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.11847615,20228 -201161,CCn1c(SC(C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.10828719,20925 -201162,COCCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.15901124,17137 -201174,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.10080707,21405 -201194,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1C,0,0.16829959,16443 -201207,COc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.156915,17297 -201219,Cc1cc(C)cc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1,0,0.08512628,22256 -201220,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)no1,0,0.062440556,23039 -201221,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.10382241,21218 -201225,O=C(Nc1ccccc1Cl)NC1(C(=O)NCc2ccncc2)CCCCC1,0,0.16589202,16633 -201263,Cc1cc(OCC(=O)NNC(=O)c2cccs2)ccc1Br,0,0.15959175,17103 -201269,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.10977537,20813 -201271,Cc1ccc(Oc2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1,0,0.11845811,20229 -201282,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1ccc(F)cc1,0,0.18646033,15057 -201283,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cccc(O)c1,0,0.67665255,1257 -201287,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.08069451,22469 -201292,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.082909144,22372 -201295,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.08283934,22376 -201314,CC(C)n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.28411406,9416 -201316,COc1nccnc1NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1,0,0.46240574,4187 -201320,CCCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.2831206,9450 -201325,CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.15340656,17583 -201343,CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1,0,0.31567612,8188 -201362,COc1cccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.10989545,20804 -201367,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)Nc1ccc(F)cc1,0,0.24048893,11579 -201369,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.19937621,14164 -201400,Cc1cc(NC(=O)CCC(=O)N(CC(C)C)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.10052269,21424 -201414,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C,0,0.12048418,20082 -201431,CCOc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1,0,0.48749548,3727 -201444,COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1,0,0.15000255,17872 -201460,CCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C,0,0.09166267,21916 -201461,CCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C,0,0.06518565,22977 -201474,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1-c1ccco1,0,0.13717286,18898 -201489,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)nc(C)n1,0,0.31614554,8171 -201496,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.12859306,19485 -201535,COc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.16361517,16804 -201543,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.0666137,22937 -201557,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.0690883,22876 -201584,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1F,0,0.0915222,21927 -201585,CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.11548138,20419 -201591,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NC1CCCC1,0,0.09500981,21752 -201616,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)no1,0,0.13851239,18784 -201618,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1,0,0.1489305,17959 -201620,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C(C)C)c1C#N,0,0.15894528,17143 -201650,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.16851903,16425 -201692,O=c1[nH]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1Cl,0,0.29100287,9131 -201707,CCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.13156772,19286 -201736,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.09035238,21996 -201752,O=C(Nc1nncs1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.16914088,16367 -201825,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccc(F)cc3)CC2)cc1,0,0.19027363,14797 -201833,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(F)cc2)CC1,0,0.23573746,11873 -201835,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.2140796,13200 -201851,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)c1,0,0.2474521,11200 -201867,CCOCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.08077664,22463 -201876,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.124424145,19797 -201890,O=C(NCCCNC(=O)c1ccccc1Cl)c1cnccn1,0,0.17084454,16243 -201897,CCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.14910252,17943 -201927,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.07937129,22525 -201930,O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.12739778,19584 -201935,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O,0,0.25168073,10971 -201961,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccc(C)cc3)CC2)cc1,0,0.22449948,12487 -201967,COc1ccccc1-c1ocnc1C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.47747657,3920 -201974,O=S(=O)(NCc1ccccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.24794294,11166 -201993,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccccc1,0,0.14228255,18466 -202004,COc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.22426118,12501 -202028,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1,0,0.17698312,15776 -202032,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.12991159,19399 -202046,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.12740706,19581 -202056,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1NC(=O)c1ccco1,0,0.24366997,11388 -202060,COc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1OC,0,0.0966917,21647 -202074,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2c(C)cccc2C)cc1,0,0.132767,19208 -202102,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)CC2)cc1,0,0.1819467,15395 -202107,Cn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.08307651,22360 -202142,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,0,0.18693821,15029 -202143,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.18297961,15316 -202144,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2cccs2)cc1,0,0.105312325,21121 -202162,CCc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.0918269,21909 -202169,COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.11900339,20195 -202172,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1,0,0.13643578,18953 -202217,CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.15138179,17756 -202231,Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.1327117,19214 -202247,CN1C(=O)[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)c4ccccc4NC(=O)[C@@]3(C)[C@H]2C1=O,0,0.3882547,5906 -202261,Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.1900247,14817 -202282,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.18792555,14955 -202284,CCC(C)(O)c1[nH]c2ccc(C(=O)OC)cc2c1C,0,0.4599994,4228 -202297,O=C1Nc2ccccc2C(=O)N2[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12,0,0.554404,2708 -202301,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.25180772,10962 -202309,O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1,0,0.4385655,4700 -202316,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.1893462,14869 -202327,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1,0,0.081352286,22432 -202356,COc1ccc(CC(=O)NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.10266208,21291 -202365,O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1,0,0.7432341,728 -202373,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C,0,0.1288346,19469 -202379,Cc1nonc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1,0,0.4238191,5056 -202380,CSc1nsc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1,0,0.15927958,17125 -202384,COc1ccc(NC(=O)CSc2cn[nH]n2)cc1OC,0,0.09958614,21486 -202396,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1)NC1CCCCC1,0,0.08906648,22061 -202399,CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1,0,0.0908156,21964 -202401,CCOc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.1931797,14590 -202405,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.24249174,11466 -202408,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1,0,0.7789001,501 -202417,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1Cl,0,0.20911261,13507 -202425,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.09455077,21774 -202428,O=C(CSc1nncc(=O)[nH]1)NC1CCCCC1,0,0.08280116,22378 -202433,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)no1,1,0.21492012,13133 -202476,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.11049384,20762 -202482,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21,0,0.10662687,21029 -202493,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1,0,0.13142426,19298 -202511,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,0,0.11262687,20604 -202518,Cc1nc(C)c(C(=O)N(c2ccccc2F)C(C(=O)NCC2CCCO2)c2ccccc2)s1,0,0.21797857,12913 -202554,CCC/C=N/O,0,0.31383854,8255 -202562,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(F)cc1,0,0.14700493,18113 -202565,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.18124859,15446 -202594,CCN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.19729194,14320 -202598,Cc1cccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)c1,0,0.12728645,19588 -202607,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1,0,0.06578775,22968 -202609,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.21354753,13231 -202624,CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.098851696,21528 -202630,COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1,0,0.23866817,11708 -202638,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.21850555,12872 -202648,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccccc1Cl,0,0.26953763,10068 -202654,COc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.11026933,20773 -202655,COc1ccc(CCNC(=O)CNC(=O)c2ccco2)cc1,0,0.09996075,21461 -202666,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.14386348,18345 -202668,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)cc1,0,0.15330055,17591 -202680,COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2OC)cc1,0,0.23222546,12062 -202684,Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(Cc4ccco4)c3nc12,1,0.95838636,11 -202698,COc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)c1,0,0.13238907,19237 -202699,Cc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.15571205,17406 -202720,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.108982384,20879 -202722,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17773761,15705 -202737,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(Cl)cc3)nc2C1,0,0.50827575,3378 -202752,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC,0,0.075670294,22668 -202797,COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.099660814,21481 -202852,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3F)CC2)cc1,0,0.18563214,15123 -202853,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(F)c2)CC1,0,0.23156999,12100 -202863,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.12708712,19602 -202870,COc1ccccc1C(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.2662515,10202 -202886,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.22950284,12211 -202892,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.16278274,16858 -202909,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.18982846,14827 -202910,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)c1,0,0.10219998,21321 -202915,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCOCC1,0,0.10026263,21443 -202926,O=C(NNC(=O)c1ccccc1Br)c1cccs1,0,0.20790076,13575 -202928,COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.16099595,16990 -202944,COc1ccc(C(=O)NNC(=O)C(=O)Nc2cccc3ccccc23)cc1,0,0.1565484,17335 -202954,CCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.19805993,14270 -202955,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.08731869,22151 -202956,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc2ccccc2c1,0,0.5964443,2122 -202958,O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.11258995,20606 -202963,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccc(C)c1,0,0.09793445,21582 -202985,CCOc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccc(C)cc34)CC2=O)cc1,0,0.21899778,12843 -202987,COc1ccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)cc1OC,0,0.14204676,18489 -202993,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.33654144,7445 -202994,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCOCC1,0,0.45071235,4411 -202999,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-],0,0.19809127,14267 -203010,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,0,0.09593868,21693 -203024,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.21638255,13036 -203026,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.15713884,17279 -203027,Cn1cccc1C(=O)OCc1ccc(F)cc1,0,0.24276164,11446 -203029,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.16367209,16798 -203042,CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19736594,14316 -203045,Cc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1C,0,0.3727545,6341 -203050,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.11973465,20132 -203067,CN1CCN(C(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)CC1,0,0.11295846,20581 -203089,O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1cccnc1,0,0.15856387,17173 -203090,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC1,0,0.0974101,21601 -203106,Cc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(F)cc2)cc1,0,0.06764871,22909 -203139,O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC1CO1)c1ccccc1,0,0.2391398,11667 -203157,O=C(COc1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.19165826,14710 -203158,CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1,1,0.3201574,8007 -203159,Cc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1,0,0.12430206,19805 -203162,Cc1cccc(OCC(=O)NCCNC(=O)c2ccccn2)c1,0,0.10021891,21445 -203165,O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1ccccn1,0,0.103606984,21231 -203175,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.11265671,20601 -203182,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccco2)cc1,0,0.11897231,20197 -203187,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.15063702,17828 -203215,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1,0,0.4814882,3835 -203216,CC(C)(C)NC(=O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1,0,0.43283227,4832 -203224,CCOc1cc(-c2noc(CCCC(=O)NC3CCCCC3)n2)ccc1OC,0,0.13841607,18789 -203230,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl,0,0.079490535,22522 -203239,Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)c([N+](=O)[O-])c1,0,0.25406432,10827 -203323,CCN1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.08111056,22445 -203337,CSc1ccccc1NC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C,0,0.35533652,6867 -203338,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1,0,0.1782831,15660 -203345,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C(N)=O)CC3)=C2)cc1,0,0.06914182,22872 -203347,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1OC,0,0.2582345,10591 -203358,CC(C)N(CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O)Cc1ccccc1,0,0.10408629,21194 -203364,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Cl)c1C,0,0.42448294,5035 -203366,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc1ccccc1,0,0.2588972,10572 -203395,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.1644034,16739 -203399,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2)CC1,0,0.108366944,20922 -203400,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.08654237,22185 -203418,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.18353221,15272 -203425,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.10354297,21233 -203431,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.28498146,9374 -203443,CCCc1nn2c(=O)cc(CSCC(=O)Nc3nnc(C(C)C)s3)nc2s1,0,0.12162533,19999 -203458,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)c(OC)c1,0,0.41114157,5339 -203462,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C,0,0.23560134,11883 -203464,CC(NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.13413545,19111 -203472,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1,0,0.18731007,15007 -203482,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1,0,0.12987544,19401 -203485,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1,0,0.19225481,14657 -203496,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.13451156,19089 -203499,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.24124973,11536 -203533,CCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.20717609,13616 -203566,Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21,0,0.36329404,6609 -203579,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.09536368,21727 -203583,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccccc1,0,0.13414225,19109 -203665,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)CC(C)C,0,0.0899207,22020 -203673,O=C(NCCc1ccccc1)C1=CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19532578,14445 -203676,COc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.7916872,444 -203709,O=C(c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.26980478,10056 -203710,CC1CCCCC1NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.13986482,18651 -203720,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(C(=O)OC)ccc4c3=O)cc2)CC1,0,0.2608497,10462 -203722,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1=O,0,0.17400436,15987 -203729,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12,0,0.5405014,2891 -203730,Cc1ccc2c(c1)N(CCC(=O)NCCCN1CCCC1)C(=O)C(C)O2,0,0.07585781,22663 -203748,CC(NC(=O)c1cc2c(s1)CS(=O)(=O)C2)c1ccccc1,0,0.2561886,10702 -203758,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OCC,0,0.22283544,12582 -203760,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.39907533,5622 -203764,COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.47319523,3992 -203783,CCOC(=O)c1c(S(=O)(=O)NCc2cccs2)c(C)n(C)c1C,0,0.21307373,13263 -203795,Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2C)c1,0,0.6487479,1530 -203805,Cc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1,0,0.27127647,9984 -203827,CCCN1CCN(C(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)CC1,0,0.15533526,17429 -203832,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCc3ccccc3)nc(C)n12,0,0.2567445,10667 -203837,O=C1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.22664405,12372 -203842,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.27054816,10020 -203851,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.10460068,21166 -203853,COc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.2164294,13032 -203869,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.2692853,10082 -203874,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2)on1,0,0.34408733,7193 -203876,CC1CCC(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.16167665,16946 -203880,COc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c(OC)c1,0,0.15129642,17762 -203887,Cc1ccccc1CS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.2801544,9556 -203902,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.048030622,23256 -203916,N#Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13690114,18916 -203923,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3Br)c(C)o2)cc1,0,0.20896183,13515 -203926,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccc1[N+](=O)[O-],0,0.5194523,3221 -203939,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.1810268,15460 -203944,CCOc1ccc(CNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.19763038,14301 -203955,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.34387994,7202 -203975,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2,0,0.24096477,11548 -203980,O=C(NCCCN1CCCCC1)c1ccc2c(c1)ncn2C1CCCC1,0,0.17436355,15950 -203981,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)c1,0,0.16565792,16653 -203994,Cc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1,0,0.21701151,12981 -203998,CCc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1,0,0.2152166,13109 -204013,O=C(Cn1cccc1C(=O)c1ccccc1)NCCc1ccccc1,0,0.16602406,16613 -204054,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CC(C)CC(C)C2)C(=O)CS3)CC1,0,0.07482802,22697 -204059,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.14229426,18465 -204070,COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,0,0.12998846,19392 -204075,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1,0,0.5316188,3024 -204085,COC(=O)c1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.13446556,19092 -204091,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)sc2n1,0,0.26434493,10297 -204092,CCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.24626392,11251 -204093,CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCC(C)CC2)SCCO1,0,0.17253818,16107 -204096,COc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1,1,0.41458392,5265 -204099,CCN(Cc1ccccc1)C(=O)c1ccc(CS(=O)c2ccccc2C)o1,0,0.3940192,5764 -204107,CSc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.5992624,2081 -204112,COc1ccc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.24343465,11407 -204113,Cc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.313332,8286 -204115,Cc1cc(C)n(C(C)CC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.11708527,20325 -204129,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1cccc(Br)c1,0,0.12528385,19737 -204136,CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1,0,0.24002495,11609 -204147,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.28843963,9244 -204155,CCOC(=O)C1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(C)cc34)c2)CC1,0,0.21066289,13415 -204161,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1,0,0.11152252,20679 -204170,CCC(C(=O)NCCc1ccc(OC)cc1OC)n1nc(C)n2c(cc3occc32)c1=O,0,0.16218536,16906 -204174,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1,0,0.14103493,18566 -204187,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.28643084,9320 -204192,CCCNc1c(NS(=O)(=O)c2ccc(C)cc2C)c(=O)oc2ccccc12,0,0.55179673,2746 -204195,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)C1,0,0.15893118,17144 -204237,COc1cccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1,0,0.42942482,4911 -204238,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c3c2C)cc1,0,0.15529925,17431 -204239,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.15808384,17216 -204252,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.31918925,8044 -204255,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.31972033,8021 -204257,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)cc2CC1C,0,0.24397562,11375 -204258,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.19080074,14762 -204274,Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)cc1,0,0.27109405,9992 -204284,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCC1CCN(C2CCCC2)C1,0,0.102533706,21299 -204285,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2)CC1,0,0.1457717,18206 -204304,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.13144737,19297 -204365,CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.633555,1691 -204366,COc1cccc(CN(C(=O)c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.09481616,21762 -204374,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)C1,0,0.073032774,22755 -204385,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.15287215,17628 -204414,CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1,0,0.5094841,3359 -204431,CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.60590506,2004 -204440,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.15217625,17693 -204444,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F,0,0.10617939,21066 -204452,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.44960526,4436 -204481,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(F)cc5F)n4n3)CC2)c1,0,0.23786263,11743 -204489,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.14762987,18070 -204495,CCc1nnc(NC(=O)CSCc2cc(=O)n3nc(C(C)C)sc3n2)s1,0,0.14807266,18029 -204521,CCn1cc(C(=O)N(C)CC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.109199785,20863 -204537,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2ccccc2Cl)c1,0,0.10849913,20911 -204541,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1,0,0.17542218,15869 -204554,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1,0,0.10482352,21153 -204587,O=C(O)c1nccnc1C(=O)Nc1ccc(Cl)cn1,0,0.13457005,19084 -204618,Cc1cccc(C)c1OC(=O)Cc1ccccc1[N+](=O)[O-],0,0.30547032,8561 -204625,O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.1893063,14872 -204658,COc1cccc(OCc2cc(C(=O)N3CCNC(=O)C3Cc3ccccc3)no2)c1,0,0.29467165,8975 -204660,Cc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)no2)cn1,0,0.11088975,20729 -204663,CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1,0,0.6524676,1489 -204667,O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC(CCCO)C1,0,0.23397103,11970 -204675,COc1cc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc(OC)c1,0,0.10075458,21410 -204695,O=C(Nc1cccc(Cl)c1Cl)c1ccccc1OCC(=O)N1CCOCC1,0,0.15948015,17112 -204705,CNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.5203685,3212 -204741,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,0,0.5174554,3246 -204770,CCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1,0,0.38113645,6099 -204811,COc1cccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1,0,0.31389156,8251 -204827,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCN2CCCO2)C1,0,0.10883848,20890 -204828,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)cs1,0,0.14167482,18513 -204830,CC(C)c1ccc(NC2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1,0,0.16468897,16719 -204849,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.08397095,22319 -204856,COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)C)CC1,0,0.17260502,16100 -204874,O=C(NC(=S)Nc1ccccc1)C1CCCCC1,0,0.20058557,14081 -204884,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1OC,0,0.16312236,16837 -204887,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1Cl,0,0.21620369,13047 -204892,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,0,0.24757504,11193 -204906,Cc1cc(-c2nnc(CCC(=O)NCC(C)c3ccccc3)o2)no1,0,0.079925366,22500 -204912,CN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.1760017,15837 -204916,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)cs1,0,0.14621297,18172 -204919,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cccc(C)n3)cc2)CC1,0,0.045053676,23282 -204941,O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.18420814,15221 -204950,CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.23658885,11825 -204963,CCc1cccc(C)c1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.27624488,9744 -204976,O=S(=O)(c1ccc2[nH]ccc2c1)N1CCCCCC1,0,0.26052913,10474 -204990,Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)o1,0,0.23751704,11770 -205010,Cc1ccn(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.11531771,20434 -205012,O=C(NCc1ccc2c(c1)OCO2)c1cc(COc2c(F)cccc2F)on1,0,0.15345849,17580 -205027,COCCCC1CCN(C(=O)c2cc(COc3ccc(C)nc3)on2)CC1,0,0.19727524,14323 -205030,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(C3CCCC3)CC2)no1,0,0.4218041,5090 -205034,CCCOc1ccc(CNC(=O)c2ccc3c(c2)N(CC)CCS3)cc1,0,0.30730242,8490 -205052,COc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c(OC)n1,0,0.39739245,5660 -205058,O=C(NC1CCOCC1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.11405413,20510 -205073,COc1cccc(CN2CC(C(=O)NCc3ccc(C)c(F)c3)CCC2=O)c1,0,0.16974242,16324 -205082,CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.12144767,20015 -205086,COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c1,0,0.20481986,13795 -205087,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.098493665,21549 -205097,CC(C)c1nc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cs1,0,0.12346219,19873 -205099,CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC1,0,0.051350713,23216 -205100,O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S,0,0.65116805,1508 -205113,CCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)on1,0,0.13352141,19153 -205122,CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cn1,0,0.18457867,15202 -205128,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.42801675,4941 -205132,CN1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.11169321,20665 -205140,Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1,0,0.27997395,9566 -205147,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c(C)n1,1,0.42165047,5095 -205149,O=C(c1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.21020709,13439 -205150,Cc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)no1,0,0.17196962,16156 -205151,Cc1ccn(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.0812306,22438 -205154,CC1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)c1ccco1,0,0.21330106,13252 -205172,Cc1ccc(C(=O)NCc2ccccn2)cc1S(=O)(=O)N1CCCCC1,0,0.08507401,22262 -205175,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCCC1,0,0.13051096,19361 -205177,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.42061824,5118 -205208,COc1cc(/C=N/NC(=O)c2cccnc2)cc2c1OCO2,0,0.39872858,5634 -205225,CSc1ccccc1OCc1cc(C(=O)N2CCNC(=O)C2)no1,0,0.19260213,14637 -205226,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.07395353,22722 -205266,O=C(NNC(=S)NCC1CCCO1)c1cc(Br)ccc1Cl,0,0.15522371,17440 -205288,O=C(COc1ccc(Br)cc1CO)N1CCCc2ccccc21,0,0.31537288,8199 -205293,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1,0,0.16444585,16736 -205299,O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14327101,18394 -205317,COC(=O)c1cc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c[nH]1,0,0.15505436,17451 -205318,O=[N+]([O-])c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,0,0.79361767,436 -205328,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)c1,0,0.20401573,13850 -205329,Cc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.15049548,17836 -205342,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)cc1,0,0.1637555,16791 -205347,CC1=C(C(=O)Nc2ccccc2C(=O)NCCCN2CCN(C)CC2)SCCO1,0,0.15992002,17069 -205375,Cc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N,0,0.44471654,4546 -205380,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1,0,0.26557478,10241 -205381,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1F,0,0.04257267,23303 -205389,Cc1ccc(S(=O)(=O)NCC(C)n2nc(C)nc2C)cc1,0,0.15543455,17423 -205391,O=C(COC(=O)Cn1nnc2ccccc21)NC1CCCC1,0,0.07789333,22582 -205408,N#Cc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.19276302,14624 -205416,O=C(NCCCN1CCOCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1,0,0.09081583,21963 -205432,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl,0,0.122474246,19937 -205438,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccccn1,0,0.09589901,21696 -205445,COCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.07689667,22618 -205452,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3)CC2)cc1,0,0.2200514,12761 -205467,O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2616871,10412 -205469,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1cccs1,0,0.14089675,18574 -205474,O=C(NC12CC3CC(CC(C3)C1)C2)C1CCCN1C(=O)Nc1ccccc1,0,0.14936654,17924 -205484,COC(=O)c1ccccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.17753848,15725 -205501,Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCCC5)n4)ccc32)c1,1,0.59755886,2110 -205507,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.24370718,11385 -205508,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCC1,0,0.31606668,8173 -205509,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccncc1,0,0.08879913,22077 -205521,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1C,0,0.26424283,10301 -205543,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.23873828,11699 -205560,COc1ccccc1OCC(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.12666455,19649 -205565,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2)c1,0,0.3903982,5845 -205581,Cc1ccc(C(=O)NCCNC(=O)COc2ccccc2Cl)cn1,0,0.12577331,19699 -205598,O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(F)cc1,0,0.41901582,5152 -205616,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,0,0.1005026,21428 -205619,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.14628564,18163 -205623,O=C(Nc1ccc(F)cc1)c1ccc2snnc2c1,0,0.23642029,11833 -205627,COCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.04889189,23245 -205629,CCCc1nnc(SCC(=O)NC2CC2)n1C,0,0.074925765,22695 -205631,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.15187645,17715 -205633,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCCC1,0,0.2108832,13404 -205642,CC(C)NC(=O)Cn1c(SCC(=O)NC2CCCC2)nc2ccccc21,0,0.19172855,14703 -205651,O=C(Nc1c(F)cccc1F)C1CCN(C(=O)c2cccs2)CC1,0,0.058987975,23106 -205657,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccccc1,0,0.09701923,21625 -205661,CCOc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.12842937,19497 -205674,O=C(COc1ccc(F)cc1)NCCCn1ccnc1,0,0.16120237,16980 -205677,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5F)CC4)nc32)cc1,0,0.24045992,11580 -205681,Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.11271455,20597 -205686,COc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c1,0,0.1399206,18645 -205701,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CNC3CCCC3)cc2)C1,0,0.19422707,14512 -205712,O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.14755045,18074 -205728,COc1ccccc1C(=O)NCCCNC(=O)c1cnccn1,0,0.14945893,17914 -205774,COCCSc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.10387337,21211 -205776,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccco2)CC1,0,0.11390691,20519 -205778,CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1,0,0.23887011,11689 -205781,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.31788638,8095 -205783,Cc1cc(NC(=O)CCC(=O)N(C2CC2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.105307475,21123 -205787,CC(C(=O)NC(C)(C)C)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1,0,0.08530971,22247 -205803,CCn1c(SCC(=O)NC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10973793,20817 -205805,O=C(NCCOc1ccc(Cl)cc1)c1ccco1,0,0.23831934,11722 -205819,COc1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.2090163,13511 -205842,Cc1cc([N+](=O)[O-])nn1CC(=O)NC1CCCCC1,0,0.117952496,20265 -205852,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.19614495,14396 -205858,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.08145407,22427 -205868,CCc1nnc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.12858815,19486 -205870,CCOc1ccccc1NC(=O)NC1(C(=O)NCc2cccnc2)CCCCC1,0,0.19582975,14419 -205872,NC(=O)C1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.07083307,22820 -205880,Cc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.09255147,21874 -205894,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C,0,0.15821241,17209 -205898,CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1F,0,0.04858927,23250 -205900,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)c(C)c1,0,0.1480778,18028 -205903,CCC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.10796304,20947 -205917,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.17482506,15914 -205927,O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCC1,0,0.095795125,21701 -205931,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.1202462,20103 -205940,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.14833923,17999 -205971,O=C(NCc1ccc(F)cc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.19847406,14240 -205972,CC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1,0,0.2531494,10880 -205978,CCOc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.13141574,19300 -205979,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.108457096,20915 -205981,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1,0,0.0905009,21986 -205994,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.18192695,15397 -206002,O=C(Nc1nnc(C2CCCCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10271492,21287 -206009,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1,0,0.07309948,22750 -206010,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.05571414,23154 -206011,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1OC,0,0.082097925,22406 -206054,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2CC)CC1,0,0.33234206,7574 -206072,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)o1,0,0.60090685,2063 -206080,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.2628958,10356 -206092,CCC(C)(C)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.09310702,21853 -206101,CCc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.27482733,9814 -206107,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1,0,0.13933198,18706 -206130,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccccc1,0,0.10544474,21111 -206146,O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.45756307,4281 -206155,O=C(COc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.3712254,6380 -206180,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.2357311,11875 -206187,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2)CC1,0,0.07007717,22847 -206208,CCOc1ccc2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1,0,0.36330175,6608 -206210,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)cc1,0,0.08472185,22281 -206238,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2883265,9248 -206247,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1=NCCS1,0,0.10089779,21402 -206249,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.13923678,18716 -206256,O=C(NCCCNC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.17885762,15620 -206261,O=C(CCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1,0,0.13200924,19255 -206271,COc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.082534984,22390 -206272,COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C(=O)N1CCOCC1,0,0.05945468,23098 -206278,COc1ccc2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1,0,0.7984873,418 -206304,Cc1cnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.11041958,20767 -206313,Cc1sc2ncnc(SCC(=O)NC3CCCC3)c2c1C,0,0.26293373,10351 -206320,CC(C)n1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09041471,21992 -206340,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.21982121,12774 -206363,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1,0,0.16932628,16353 -206368,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1,0,0.33589208,7471 -206369,O=C(NCC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.103596814,21232 -206370,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(Cl)cc2)cc1,0,0.11466554,20487 -206377,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.13917188,18722 -206399,O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1C(F)(F)F,0,0.15770973,17238 -206406,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.17537826,15871 -206423,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C,0,0.12620933,19677 -206425,COc1cc(/C=N/NC(=O)CC(=O)NC2CCCCC2)ccc1O,0,0.22840962,12269 -206430,CC(C)CCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.09852483,21546 -206437,CC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.10577073,21085 -206454,O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1[N+](=O)[O-],0,0.123152405,19894 -206457,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(Cl)cc1,0,0.16496511,16702 -206469,O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.15135498,17758 -206471,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1C,0,0.15335542,17585 -206473,CCOc1ccc(N2CC(C(=O)NCCc3ccc(F)cc3)CC2=O)cc1,0,0.18259947,15345 -206476,COc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.38567623,5986 -206493,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.14623249,18171 -206496,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC)cc1,0,0.15253961,17663 -206499,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1,0,0.13286003,19203 -206518,CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.06616195,22954 -206524,Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10525166,21128 -206543,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nonc2C)n1,0,0.15081401,17807 -206551,Cc1ncc2c(n1)-c1cc(F)ccc1SC2,0,0.56065303,2611 -206554,CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.43472382,4791 -206561,CCCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.18629254,15068 -206579,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.12762898,19562 -206601,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.1284298,19496 -206611,C[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.20473883,13800 -206623,COc1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.34334993,7223 -206625,O=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1,0,0.4178942,5182 -206639,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,0,0.23868252,11707 -206654,CC(NC(=O)CCNS(=O)(=O)c1cccc2nonc12)c1ccccc1,0,0.08273273,22384 -206676,CN(C)CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.11475824,20482 -206685,O=S(=O)(Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2,0,0.23266035,12033 -206695,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,0,0.1851333,15159 -206699,CCCCN(CC)C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.074321814,22711 -206711,O=C(Nc1ccccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.14738128,18083 -206724,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1OC,0,0.37719706,6215 -206725,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1,0,0.21167797,13359 -206739,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)C2,0,0.57875633,2350 -206746,O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21)NCCCN1CCOCC1,1,0.72911924,835 -206768,CCOC(Cn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC,0,0.26733184,10156 -206769,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.214435,13170 -206777,COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1,1,0.7455573,715 -206810,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.14757997,18073 -206814,Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.6594792,1423 -206819,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.107056424,21001 -206847,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)c[nH]1,0,0.3585935,6752 -206859,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)on1,0,0.465708,4137 -206868,CN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,0,0.11890461,20202 -206877,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C)C(=O)NC2CCCC2)cc1OC,0,0.16174985,16942 -206878,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.08613689,22207 -206898,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)o1,0,0.44781324,4478 -206907,CC(=O)Nc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.11199843,20651 -206911,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.06943308,22864 -206917,CC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.33078018,7629 -206918,CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.10699645,21005 -206925,C[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.10663834,21028 -206932,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc2CC1C,0,0.17495668,15903 -206938,CC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)c1ccccc1,0,0.09719779,21618 -206951,COc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.067225896,22922 -206972,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.20128043,14024 -206995,COc1ccc(Cl)cc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.7648449,593 -207009,Cc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)cc1,0,0.23099802,12138 -207044,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccc(N(C)C)cc3)cc2s1,0,0.19151212,14721 -207050,COc1cc(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)cc(OC)c1OC,0,0.3281484,7729 -207054,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)Cc3ccco3)ccc21,0,0.18512693,15161 -207066,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(Br)o1,0,0.66108,1406 -207076,Cc1ccc2cc3cc(C(=O)NC4CCCCC4)oc3nc2c1,0,0.65045244,1514 -207093,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.18192345,15398 -207102,CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,0,0.22381046,12530 -207118,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CCCC2)c(C)o1,0,0.11473158,20484 -207128,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.15676892,17314 -207133,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Br,0,0.13812351,18812 -207141,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)cc2CC1C,0,0.06784001,22905 -207151,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccc2)CC1C,0,0.25587973,10723 -207157,CCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.16876052,16400 -207174,Cc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1,0,0.9016788,63 -207186,COc1ccccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.10943405,20846 -207198,CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1ccccc1,0,0.28737342,9289 -207200,Cc1c2cnn(CC(=O)NCCCN3CCCCC3)c(=O)c2c(C)n1Cc1ccccc1,0,0.1653958,16672 -207232,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.21461187,13160 -207244,COc1ccccc1-n1ccnc1SCC(=O)NCC1CCCO1,0,0.08967707,22032 -207248,O=C(NCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.22676468,12368 -207261,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1,0,0.24349366,11402 -207265,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(N)=O)cc1,0,0.237707,11754 -207266,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C1=O,0,0.20607331,13694 -207274,COc1cccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)c1,0,0.13500157,19054 -207275,Cc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,0,0.2647634,10278 -207277,Cc1ccc(CNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.26179633,10407 -207278,Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.25208187,10947 -207283,COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.2549048,10777 -207293,Cc1ccccc1C(=O)c1cccn1CC(=O)NCC(C)c1ccccc1,0,0.14300725,18418 -207314,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCCCCC4)sc3c2c1,0,0.43195564,4851 -207316,O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCCC2,0,0.48256683,3822 -207329,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.56708074,2513 -207332,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCC1CCCO1,0,0.22610715,12404 -207341,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2CC1C,0,0.19303167,14601 -207346,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC2)s1,0,0.2340663,11962 -207350,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O,0,0.60308045,2033 -207399,Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1,0,0.26686534,10178 -207418,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc(OC(F)(F)F)cc1,0,0.2906258,9157 -207421,CCOc1cccc(C(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)c1,0,0.1170887,20324 -207429,COc1ccc(S(=O)(=O)NCCc2ccco2)cc1OC,0,0.17981979,15537 -207437,COc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)no1,0,0.53338224,2998 -207438,COc1ccc2oc(=O)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.22033508,12742 -207441,CC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccccn23)C1,0,0.3160373,8174 -207456,O=C(NCCc1ccc(Cl)cc1)c1ccc2nc(N3CCOCC3)sc2c1,1,0.6323893,1705 -207490,CN1CCSc2ccc(C(=O)NCc3ccccc3)cc21,0,0.14693326,18117 -207493,CCCN1CCN(CCCNC(=O)Cn2nc(CC)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.09094979,21957 -207496,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1,0,0.021134133,23349 -207530,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(F)cc2)cc1,0,0.17214037,16138 -207538,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(F)c1,0,0.3219686,7942 -207544,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3F)cc2N)cc1,0,0.31070027,8375 -207595,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3Cl)cc2NC1=O,0,0.101384915,21375 -207604,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.3517823,6972 -207641,CCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.20249528,13936 -207649,CCOC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(C)c3)CC2)cn1C,0,0.2506404,11039 -207668,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccn4)CC3)c1)c1cc(Br)ccc1O2,0,0.30030975,8757 -207678,Cc1ccc(F)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.28611222,9335 -207688,Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.5440344,2834 -207717,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2S1,0,0.16916388,16364 -207738,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.1862603,15073 -207740,Cc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1,0,0.39432827,5752 -207748,COc1cc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc(OC)c1,0,0.10412963,21192 -207753,Cc1ccccc1S(=O)Cc1ccc(C(=O)NC2CC2)o1,0,0.1315734,19285 -207769,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)n[nH]2)o1,0,0.7180449,924 -207792,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.26932546,10080 -207797,CCC(C(=O)NCc1cccc(C)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.13323724,19174 -207820,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1,0,0.18073863,15481 -207826,CCOc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.13669111,18929 -207828,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)OCc1ccc(Cl)cc1,0,0.20539153,13749 -207830,Cc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.1854831,15132 -207836,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c(=O)n2[nH]1,0,0.33587456,7473 -207841,O=C(c1ccco1)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.1270856,19603 -207842,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1,0,0.13788554,18840 -207855,CN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.368048,6484 -207863,CCOc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.43915716,4686 -207889,CCC(C(=O)N1CCOCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.0534746,23191 -207890,COc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.19349429,14566 -207892,CCc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.3088716,8435 -207907,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1OC,0,0.11377113,20529 -207910,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.4368963,4737 -207924,Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cccn12,0,0.11484319,20475 -207932,CCCN1CCN(CCCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.14067341,18592 -207950,Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1,0,0.43824664,4708 -207953,COC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC,0,0.05886837,23110 -207955,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)ccc21,0,0.13583022,18995 -207966,COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3F)no2)cc1,0,0.6428254,1604 -207994,CC1CCCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.24165453,11507 -207999,Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.1617516,16941 -208020,Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.13316117,19177 -208021,COc1ccc(CCNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1OC,0,0.16643813,16579 -208027,COc1cccc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)c1,0,0.42380998,5057 -208035,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.25085938,11027 -208044,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCOCC1,0,0.08075478,22464 -208054,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.15568401,17407 -208055,COc1ccc(OC)c(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1,0,0.1729287,16077 -208065,Cc1noc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl,0,0.24539408,11291 -208072,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.088809796,22076 -208099,COC(=O)c1cc(S(=O)(=O)N2CCC(c3cc(OC)ccc3OC)C2)c[nH]1,0,0.19224876,14661 -208102,NC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)cs1,0,0.24408405,11369 -208113,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1,0,0.31281126,8303 -208123,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c(OC)c1,0,0.43198964,4850 -208132,Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12,0,0.7282943,841 -208135,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2)c1C(=O)N1CCCC1,0,0.15127473,17765 -208141,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21,0,0.1627407,16860 -208143,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.18896297,14898 -208161,COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.19302115,14604 -208167,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.23992272,11613 -208168,CCNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.6760584,1263 -208182,CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,1,0.45830473,4268 -208184,COc1ccc(-c2noc(N3CCC(C(=O)NC(C)c4ccccc4)CC3)n2)cc1,0,0.29050353,9164 -208191,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2C)C1=O,0,0.08436633,22302 -208201,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.10770896,20959 -208204,COc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC,0,0.10317706,21252 -208226,CNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.41528684,5249 -208259,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.15454464,17491 -208273,COc1ccc(N2CCN(C(=O)c3cn(C)c4ccc(S(=O)(=O)N5CCOCC5)cc4c3=O)CC2)cc1,0,0.116564184,20363 -208276,CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccccc1,0,0.18130887,15437 -208279,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3370623,7427 -208312,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.15615128,17370 -208317,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.08257791,22389 -208319,CC[C@@H](C)[C@H](CN[C@H](CNC)[C@@H](C)O)NCCc1ccc(OC)cc1,0,0.41178593,5326 -208323,COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc1OC,0,0.3613509,6667 -208334,C=CCN1C(=O)CSc2ccc(C(=O)NC(C)c3ccccc3)cc21,0,0.24297416,11430 -208343,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccccc1,0,0.3578511,6778 -208366,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.21271262,13293 -208371,O=C(Nc1ccc(C(=O)NCCCN2CCCCC2)cc1)C1=CSCCO1,0,0.18002084,15526 -208392,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.2623261,10392 -208399,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.10384745,21213 -208404,CCc1cccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)c1,0,0.23140451,12112 -208414,CC(C)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.11515193,20445 -208423,Cc1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)c1cccnc1O2,0,0.27146673,9974 -208431,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1F,0,0.20543645,13745 -208436,COc1ccccc1N1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.15470544,17470 -208441,COc1ccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)cc1,0,0.16836458,16437 -208442,COCc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.36185482,6653 -208443,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.058195863,23119 -208449,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCCC3)CC2)cc1,0,0.18790607,14959 -208455,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCCC(C)C4)sc3c2c1,0,0.37932086,6148 -208478,Cc1cc(C)n(C(C)CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.16360882,16806 -208485,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)cc2)s1,0,0.3080372,8464 -208498,COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)cc1,0,0.12561812,19715 -208499,COc1cccc(-c2cc(C(=O)NC3CCCCC3)no2)c1,0,0.40822276,5403 -208509,CCc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.097219445,21616 -208520,CCC1CCCCN1CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.08424056,22311 -208563,Cc1[nH]c(C)c(S(=O)(=O)N2CCC(C)CC2)c1C(=O)N1CCCC1,0,0.09736995,21602 -208573,CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(C)ccc21,0,0.32146737,7954 -208580,Cc1ccccc1NC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,0,0.20314533,13906 -208582,Cc1cc(C)cc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c1,1,0.4368214,4738 -208586,Cc1nn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c2cccn12,0,0.22377083,12533 -208590,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1,0,0.78219646,485 -208599,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1,0,0.29316324,9046 -208604,CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,1,0.14739023,18082 -208612,Cc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)s2)ccc1=O,0,0.3175899,8113 -208625,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)c1,0,0.25922847,10548 -208632,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.28212374,9485 -208653,Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1,1,0.7461936,711 -208663,Cc1cc(Cl)c2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1,0,0.26849288,10116 -208675,CCn1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cn1,0,0.22280934,12583 -208688,Cc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1,1,0.18519618,15151 -208695,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccon3)no2)cc1,0,0.21557908,13086 -208706,CC(=O)N1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.3212175,7963 -208708,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.19046187,14783 -208730,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O,0,0.04608667,23276 -208736,COc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc(OC)c1OC,0,0.6759135,1266 -208751,Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1,0,0.39591268,5698 -208761,CCCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)n(C)n1,0,0.18445407,15207 -208785,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Br)cc1F,0,0.14649801,18147 -208786,COc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccccc2)c1,0,0.14946336,17913 -208811,COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.27989855,9571 -208826,CCN1CCN(C(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)CC1,0,0.16041338,17031 -208833,CC1CC(C)CN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)C1,0,0.089602575,22035 -208878,CCc1ccc(S(=O)(=O)c2cn(C)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.32872295,7703 -208879,CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.11382004,20527 -208884,CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.20978136,13465 -208898,Cc1csc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c(=O)c12,0,0.23592931,11857 -208902,O=C(CSc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.24457325,11348 -208907,C/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.20035121,14097 -208925,COc1ccccc1CN1CC(C(=O)NCCN2CCNC2=O)CCC1=O,0,0.07552769,22677 -208928,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cnccn2)no1,0,0.35254008,6941 -208930,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1,0,0.27268648,9924 -208952,COc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1C(=O)N1CCCCC1,0,0.14491895,18265 -208963,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)cc2CC1C,0,0.13552004,19014 -208974,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)c1,0,0.07299697,22758 -208978,Cc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.11832561,20236 -208980,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.12870395,19476 -208981,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1F,0,0.1269926,19610 -208988,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12)c1ccccc1,0,0.14213641,18481 -208989,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1Cl,0,0.13510577,19047 -208997,CC1CN(C(=O)c2cc(COc3c(F)cccc3F)on2)CCN1C,0,0.17804436,15679 -208999,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1,0,0.1113373,20691 -209004,O=C(NCc1ccc(Cl)s1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.18265507,15341 -209009,CC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccccc1,0,0.3289149,7697 -209018,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.1280134,19529 -209025,COc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC,0,0.23385091,11975 -209029,Cc1cc(=O)n2nc(N3CCCC(C(=O)Nc4ccc(C)c(C)c4)C3)sc2n1,0,0.34796694,7091 -209033,Cc1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.18974702,14839 -209055,CCC(=O)N1CCc2cc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.1955259,14434 -209073,O=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1cccnc1,0,0.55892086,2636 -209081,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)CCCCC1,0,0.13580231,18999 -209090,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(COC)o1,0,0.19034012,14793 -209106,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCOc4ccccc43)ccc2N1,0,0.28125694,9522 -209120,COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1OC,0,0.12774806,19550 -209122,COc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C(C)C,0,0.4594266,4239 -209124,Cc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1,0,0.21724772,12972 -209125,Cc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.4961758,3572 -209147,COc1ccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)cc1,0,0.5402908,2895 -209149,CC(Oc1ccc(F)cc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.13452408,19087 -209150,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC,0,0.11219428,20641 -209179,COc1cc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC,0,0.24874613,11122 -209190,COc1ccc(CNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.18575591,15114 -209199,CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.075646415,22669 -209201,COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccccc2OC)cc1,0,0.14996655,17874 -209228,CC(C)c1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)on1,0,0.14689907,18120 -209229,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cn1,0,0.13664894,18935 -209234,Cc1cccc(OCC(=O)Nc2nccs2)c1C,0,0.18500139,15171 -209238,CC(C)n1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cn1,0,0.25589037,10721 -209247,COCc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1,0,0.10806217,20939 -209248,Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1,0,0.20066436,14077 -209250,NC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.27199864,9958 -209262,Cc1ccc(C)c(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c1,0,0.45402393,4341 -209309,CN(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCc1ccccc1,0,0.28214437,9484 -209314,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1,0,0.1827704,15333 -209319,CC1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1,0,0.4162065,5224 -209324,O=C(Nc1ccnn1C1CCN(C2CCCCC2)CC1)c1ccccc1,0,0.17805822,15677 -209331,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(C)c(C)c2)on1,0,0.31545278,8194 -209333,CC(=O)N1CCC(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)CC1,0,0.15971188,17087 -209336,Cc1nc2cc(OCc3cc(C(=O)NC(C)c4cnn(C)c4)no3)ccc2s1,0,0.3715973,6369 -209344,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)c(F)c2)CC1,0,0.19884905,14202 -209348,Cc1cc(CN(C)C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)on1,0,0.32239124,7929 -209363,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC(C)(C)N2CCOCC2)cc1C,0,0.070101835,22846 -209370,O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccsc2)CC1,0,0.20091881,14054 -209378,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2C)CC1,0,0.10405461,21199 -209384,Cc1nc(C(C)NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c(C)s1,0,0.29561314,8942 -209387,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(C3CCCC3)CC2)o1,0,0.093702056,21819 -209396,CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.13537541,19024 -209409,CN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCc1ccccc1,0,0.31154397,8357 -209418,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CC(C)(C)NC(C)(C)C2)no1,0,0.47221774,4008 -209431,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.15758494,17247 -209439,C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.21965314,12790 -209444,Cc1noc(C)c1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.15184064,17720 -209458,CCOc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.6356076,1667 -209468,CC(C)C(NC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.15300635,17614 -209472,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1,0,0.07658175,22634 -209473,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)cc1OC,0,0.16228154,16900 -209490,CC1CCCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1,0,0.25746614,10635 -209495,O=S(=O)(c1cccs1)N1CCC2(CC1)OCCO2,0,0.17040907,16282 -209509,CSc1ccccc1OCc1cc(C(=O)NCc2cnc(C)cn2)no1,0,0.18288504,15326 -209523,CCc1[nH]nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)c1C,0,0.31616518,8170 -209527,COc1ccc(C(=O)N(C)Cc2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.12899548,19459 -209544,COc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1OC,0,0.05607904,23149 -209584,Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.07153043,22799 -209588,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCCC1,0,0.19729659,14319 -209594,COc1ccc(N2CCN(C3CCCN(C(=O)CN4CCCC4=O)C3)CC2)cc1,0,0.07935462,22526 -209621,Cc1ccccc1CN1CCCOCCS1(=O)=O,0,0.11979655,20130 -209627,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.13232721,19239 -209628,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.6290735,1741 -209632,CC(C)[C@@H](COc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.36305633,6615 -209642,CCC1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.16121943,16978 -209670,CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.14647023,18149 -209671,CCC1COCCS(=O)(=O)N1Cc1ccccc1C,0,0.15171602,17735 -209674,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1,0,0.16312765,16836 -209676,CCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.1717774,16172 -209701,COC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.06602365,22960 -209734,CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccccc21,0,0.37478116,6283 -209736,COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12,0,0.5460256,2815 -209744,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Cl,0,0.25514588,10755 -209757,Cc1cccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.14002074,18638 -209770,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.08138158,22430 -209809,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)c1,0,0.12558825,19718 -209813,CN(C(=O)c1ccc(Br)o1)C1(C)CCS(=O)(=O)C1,0,0.1150751,20451 -209827,COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Br,0,0.6132358,1906 -209844,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.16318138,16830 -209847,O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CC1,0,0.0820844,22407 -209859,CCn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1,0,0.20711465,13623 -209863,Cc1cc(OCC(=O)N2CCC(O)CC2)c2c(C)cc(=O)oc2c1,0,0.11477737,20481 -209875,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1cccc(Cl)c1,0,0.11111629,20708 -209877,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1ccc(Cl)cc1,0,0.062644154,23036 -209899,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccncc3)CC2)cc1,0,0.045750897,23280 -209901,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1nccs1,0,0.113484114,20547 -209921,Cc1c(OC(C)C(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.27571556,9775 -209932,CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,0,0.11890175,20204 -209936,O=C(COc1ccc2ccc(=O)oc2c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.12759313,19564 -209944,O=C(NCCCNC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cnccn1,0,0.38324586,6048 -209966,O=C(CSc1ncnc2sc3c(c12)CCC3)NCC1CCCO1,0,0.31520107,8206 -209967,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1,0,0.4347725,4787 -209968,O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc(C(=O)O)c1,0,0.43908608,4689 -209971,CCc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(CC)c2)c1,0,0.46291977,4175 -209988,COc1ccccc1/C=C1\SC(=O)N(CC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.4434555,4579 -209999,CCN(C(=O)CN1C(=O)S/C(=C\c2ccccc2OC)C1=O)C1CCS(=O)(=O)C1,0,0.38042933,6114 -210011,CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S,0,0.63420403,1681 -210023,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2cc(O)ccc12,0,0.2736273,9861 -210041,CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1,0,0.15968643,17093 -210047,Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24674995,11230 -210048,CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.156791,17312 -210057,Cn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2,0,0.18402416,15234 -210063,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1,0,0.35562596,6856 -210069,COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1,0,0.12804383,19528 -210085,CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3,0,0.12596987,19690 -210087,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,0,0.16744106,16507 -210090,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1,0,0.07992744,22499 -210094,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,0,0.17781909,15697 -210103,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1,0,0.15858836,17169 -210147,COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1,0,0.25650552,10685 -210158,CSCCC(NC(=O)c1ccccc1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.33653685,7447 -210175,CCC(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1,0,0.10079708,21407 -210177,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.09620681,21676 -210234,O=C(CN1C(=O)C2CC=CCC2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.32976493,7664 -210242,O=C(Nc1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.33399054,7531 -210245,O=C(CCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.56477404,2546 -210258,O=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCOCC1,0,0.09320881,21845 -210271,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2o1,0,0.44629067,4514 -210281,Cc1sc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1C,0,0.34457046,7179 -210282,O=C(COc1ccc(Br)cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.25220582,10934 -210286,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.3898031,5862 -210321,CCSc1nnc(NC(=O)c2c(C)noc2C)s1,0,0.14910085,17944 -210337,O=C(c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16952246,16339 -210338,O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.23444305,11941 -210341,COC(=O)c1sc(NC(=O)c2c(C)noc2C)nc1C,0,0.32093793,7980 -210342,Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)on1,0,0.3119993,8333 -210361,CC(Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccncc1,0,0.19898205,14190 -210362,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.51456094,3283 -210369,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.17769764,15709 -210442,CN(C)CCC=C1c2ccccc2CCc2ccccc21,0,0.64003336,1635 -210492,Cc1ccc(-c2nc(CNC(=O)c3ccco3)cs2)cc1,0,0.2336809,11988 -210505,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.06787548,22903 -210518,Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.096931644,21633 -210519,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3F)CC2)C1,0,0.17602266,15836 -210521,CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(F)cc2)cc1,0,0.08509082,22260 -210526,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.18268636,15339 -210532,CCN(C(=O)CSc1nnc(-c2ccncc2)o1)c1ccccc1,0,0.11066334,20752 -210534,O=C(NN1CC(C(=O)OCc2ccccc2F)CC1=O)c1ccccc1,0,0.0899674,22017 -210554,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1cccc(C(F)(F)F)c1,0,0.34220713,7260 -210556,CCCCCCCCc1ccc(O)cc1,0,0.8864732,99 -210559,C1=CC2C3C=CC(C3)C2C1,0,0.33118483,7607 -210560,Cc1ccccc1[N+](=O)[O-],0,0.24235207,11472 -210582,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1339475,19125 -210584,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccn1,0,0.08834685,22105 -210602,CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.25711823,10648 -210610,Cn1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.07459514,22701 -210628,CCn1c(C)nnc1SCC(=O)NC1CCCCCC1,0,0.09608134,21683 -210633,CCc1sc(C(=O)N2CCCN(C)CC2)cc1Br,0,0.18397976,15238 -210635,Cc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.15861794,17164 -210645,COC(=O)c1cccc(C(=O)N2CCCC(C(=O)c3ccccc3OC)C2)c1,0,0.13254373,19227 -210667,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.18080524,15474 -210671,O=C(NCc1ccccc1Cl)C1CCC(=O)N(C2CC2)C1,0,0.09238584,21884 -210680,CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c1C,0,0.7014668,1062 -210697,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)CCC(F)(F)F)CC2)cc1,0,0.102033146,21338 -210702,COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1,0,0.16238208,16887 -210710,COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1,0,0.20555615,13730 -210711,Cc1cc(Cl)c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1,0,0.60059965,2064 -210734,CCCCN(C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08911768,22059 -210780,COCCN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11865249,20217 -210814,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1,0,0.089679465,22031 -210825,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1,0,0.30958396,8411 -210861,CC(=N\NC(=O)c1cc(Br)ccc1O)/C(=N/O)C(=O)Nc1ccccc1,0,0.3105961,8378 -210870,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccc(F)cc1,0,0.08872415,22079 -210877,COc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,0,0.5352706,2968 -210886,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1,0,0.32577094,7817 -210902,CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.12611929,19679 -210916,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1,0,0.2059998,13701 -210927,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.49073026,3666 -210932,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1,0,0.7090439,995 -210950,COc1ccc(/C(C)=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.20491183,13788 -210963,COc1ccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1,0,0.119100004,20187 -210977,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.33688867,7433 -210998,O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.08299854,22367 -211000,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1,0,0.41394585,5280 -211007,Cc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.5279165,3087 -211009,N#Cc1ccccc1NC(=S)NC(=O)c1cccs1,0,0.31725365,8124 -211020,Cc1cnc(C(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cn1,0,0.5221236,3184 -211022,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(COc2ccccc2)cc1,0,0.34692833,7118 -211035,COc1cc(/C=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O,0,0.5247878,3142 -211068,COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2ccccc2)=NO3)c1,0,0.48147357,3837 -211080,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.5306479,3044 -211085,COc1cccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.21251471,13300 -211090,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n[nH]1,0,0.5979515,2101 -211094,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.4002549,5590 -211103,O=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.049211323,23244 -211105,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccccc2)n1,0,0.088880055,22072 -211111,O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.25107342,11012 -211122,Cc1ccccc1COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1,0,0.8242863,293 -211127,CCCOc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,1,0.28462762,9393 -211140,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(Cl)cn1,0,0.18317237,15299 -211152,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.06823825,22898 -211177,CCCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.19331998,14578 -211200,COc1ccc(NC2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1,0,0.118329406,20235 -211204,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(Cl)c3F)C2)cc1OC,0,0.24277347,11444 -211242,COc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,0,0.13757496,18866 -211246,O=C(COc1ccc(F)cc1Cl)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.35089687,6992 -211250,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccncc1,0,0.09106316,21953 -211255,O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccccc1,0,0.4108555,5344 -211256,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.20628132,13680 -211258,COc1cccc(N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1,0,0.09944909,21495 -211275,CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1,0,0.0980768,21577 -211289,CN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.061002422,23073 -211290,COc1ccc2oc(C(=O)NCc3ccco3)c(C)c2c1,0,0.3748091,6282 -211303,CCOC(=O)C1CCCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)C1,0,0.064190246,23008 -211308,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)cc1,0,0.08649383,22188 -211311,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.08304092,22364 -211342,COc1ccccc1CCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1,0,0.075451575,22679 -211343,COc1ccccc1CN1CC(C(=O)NCCN(C)CCc2ccccc2)CCC1=O,0,0.12224401,19952 -211346,COc1ccc(NC2CCCN(C(=O)CCn3cccn3)C2)cc1,0,0.12453536,19788 -211392,Cc1ccc(NC(=O)c2oc3ccccc3c2C)nc1,0,0.41607103,5230 -211406,CC(C)c1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.16512403,16686 -211419,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.10625491,21062 -211427,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccccn2)cc1,0,0.29813465,8844 -211429,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1,0,0.28781998,9264 -211433,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.10921449,20860 -211434,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)c1,0,0.11890194,20203 -211445,Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccccc2C)no1,0,0.13174622,19272 -211446,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)c(C)c2)CC1,0,0.28996167,9190 -211450,COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.078383125,22572 -211455,Cc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1C,0,0.15966073,17097 -211457,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1,0,0.12312803,19896 -211485,O=C(Nc1ccnn1C1CCN(Cc2ccc(OC(F)F)cc2)CC1)C1CCCC1,0,0.16452387,16730 -211490,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.35512152,6876 -211503,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCn4ccnc4)cc3o2)cc1OC,0,0.26799905,10130 -211504,O=C(NC1CCOC1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.3941993,5755 -211510,CCCCc1nc2cc(C(=O)NC3CCOC(C)(C)C3)ccc2o1,0,0.13967268,18667 -211526,O=C(NC1CCC(O)CC1)c1ccccc1OCc1ccc(F)cc1,0,0.24487336,11323 -211531,CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,0,0.21507663,13119 -211535,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccccn1,0,0.15877712,17153 -211547,Cc1cccc2[nH]c(CCNC(=O)C3CCC(=O)N(CCc4cccc(F)c4)C3)nc12,0,0.19417523,14518 -211548,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCCN3CCCC3=O)C2)cc1,0,0.14661603,18142 -211553,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.10375215,21220 -211562,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O,0,0.53431976,2983 -211573,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC(C)O1,0,0.14624892,18167 -211621,CCOC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.062936306,23031 -211622,O=C(c1ccc(Cl)s1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.25807193,10601 -211625,O=C(NCc1cccc(F)c1)C1CCC(=O)N(C2CCCC2)C1,0,0.11270444,20599 -211629,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)c1F,0,0.092463315,21877 -211635,COCCN1CC(CNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)CC1=O,0,0.21347979,13239 -211651,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)c1C,0,0.15238887,17674 -211672,COCCN1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,0,0.112288855,20633 -211691,O=C(NCCOc1ccccc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.16763146,16491 -211694,C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1,0,0.40779716,5415 -211708,CC(C)Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)no1,0,0.20184574,13983 -211713,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1,0,0.2987996,8819 -211717,CC(C)c1ccc(NC2CCCN(C(=O)c3cnn(C(C)C)c3)C2)cc1,0,0.30315724,8650 -211741,O=C1CCCN1CC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.08230374,22399 -211743,Cc1cc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)nn1C,0,0.17752135,15728 -211744,CN(C)c1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCCC2)cc1,0,0.33503923,7501 -211745,CN(C)c1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1,0,0.19943286,14159 -211749,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccc1F,0,0.07573931,22667 -211762,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC(N)=O)cc1,0,0.518309,3235 -211768,CCCCN(C(=O)COC(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.040899057,23313 -211783,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1C,0,0.109992824,20796 -211821,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cnn(C)c2)CC1,0,0.13958506,18681 -211834,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2C)cc1,0,0.15170184,17736 -211839,COc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.13778765,18848 -211848,CC1CN(C(=O)CSc2nnc(-c3ccccc3)o2)CC(C)O1,0,0.11940995,20161 -211884,CCCCn1c(N)c(N(CC(C)C)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.14564125,18213 -211924,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.11418846,20500 -211927,Cc1c(C(=O)N(C)C2CC(C)(C)NC(C)(C)C2)oc2c(F)cccc12,0,0.30150115,8709 -211928,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2)ccc1OC(F)F,0,0.12845434,19494 -211940,COc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c1OC,0,0.7305388,827 -211942,CCOC(=O)C1CCCCN1C(=O)c1oc2c(Cl)cc(C)cc2c1C,0,0.4575367,4283 -211995,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.13871145,18769 -211996,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccc3nc[nH]c3c2)C1,0,0.20634535,13675 -211997,O=C(c1ccncc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.17217888,16132 -212005,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.3675273,6497 -212014,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1,0,0.40284047,5526 -212015,COc1cccc(OCc2cc(C(=O)NCC3CCCCC3)no2)c1,0,0.36245602,6634 -212021,CCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1,0,0.14600259,18188 -212032,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)cn1,0,0.48129356,3841 -212034,CN(C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1)C1CCOCC1,0,0.11659142,20358 -212059,Cc1ccc2nc(C)cc(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)c2c1,0,0.22948591,12214 -212083,O=C(NCc1ccccc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.09537974,21725 -212092,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1,0,0.056544207,23140 -212093,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1C,0,0.19282402,14619 -212097,CSCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.05026049,23232 -212100,CSc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.13930617,18708 -212108,COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.04169358,23309 -212111,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ncc[nH]2)CC1,0,0.14615366,18178 -212115,CSc1ccccc1OCc1cc(C(=O)NC(C)c2cnn(C)c2)no1,0,0.25757244,10629 -212117,O=C(CCc1ccncc1)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.34769133,7097 -212133,CCOC(=O)N1CCN(C2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1,0,0.17970273,15554 -212137,CN(Cc1nccs1)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.09039422,21994 -212152,COc1ccccc1CN1CC(C(=O)NCc2ncccc2C)CCC1=O,0,0.07270284,22763 -212163,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2c(F)ccc(F)c2F)C1,0,0.05192864,23205 -212166,COc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.053864356,23186 -212178,CC(=O)c1ccc(OCc2cc(C(=O)N3CCOCC3)no2)cc1,0,0.11003221,20793 -212180,CC1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.08979873,22024 -212193,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn3n2)cc1,0,0.1270583,19604 -212206,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(C)n(C)n1,0,0.03489035,23334 -212215,O=C(c1cccs1)N(CCN1CCCCC1)CC1CCCN(C2CCCC2)C1,0,0.20291877,13910 -212220,CN(CCCC1CCCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.1038829,21209 -212223,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)nn1C,0,0.05500928,23169 -212229,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN3CCCC3C2)no1,0,0.3953486,5721 -212248,CN(C(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1)C(C1CC1)C1CC1,0,0.16683581,16547 -212251,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1OC,0,0.06367978,23021 -212254,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)CC1,0,0.32778594,7740 -212274,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)NCCC(C)C)CC3)cc21,0,0.10115967,21391 -212276,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2ccc(=O)[nH]n2)cc1,0,0.08694209,22171 -212296,CCOc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.16979516,16321 -212299,O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1,0,0.27054447,10021 -212316,Cc1ccc(S(=O)(=O)CCc2ccncc2)cc1,0,0.3125451,8312 -212317,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1,0,0.21841398,12879 -212320,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1OCc1ccccc1,0,0.6394652,1638 -212328,COc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.20488551,13791 -212336,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.20614842,13691 -212339,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccccc2)CC1,0,0.16608009,16609 -212341,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.20348695,13884 -212344,Cc1occc1C(=O)Nc1cccc(Cl)c1Cl,0,0.34873348,7067 -212356,O=C(CCC1CCN(C(=O)c2ccco2)CC1)NCc1ccc(F)cc1,0,0.08488421,22274 -212357,CC(C)c1ccc(NC2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1,0,0.25278148,10897 -212371,COCc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1,0,0.17228453,16126 -212384,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)c1,0,0.58787256,2225 -212390,O=C(CCc1ccccc1)NNC(=O)COc1ccc(Cl)cc1,0,0.21531905,13104 -212396,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccs1,0,0.19162105,14714 -212423,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1Cl,0,0.79916567,413 -212425,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCC(C)CC3)c(C)c2oc1=O,0,0.09209309,21902 -212436,O=C(NCCN1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.13383886,19136 -212446,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08084753,22460 -212460,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.11948699,20153 -212488,CCCOc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.109874085,20805 -212491,CCOc1ccc(OCc2ccc(C(=O)N3CCCCC3)o2)cc1,0,0.343796,7206 -212500,CCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.50257164,3471 -212508,CCn1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cn1,0,0.1371491,18901 -212510,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCC2c2cccnc2)no1,0,0.4294871,4910 -212519,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC(C)C3)c(C)c2oc1=O,0,0.07667219,22631 -212536,CC(NC(=O)c1ccc(Br)o1)C1CC2CCC1C2,0,0.25799164,10605 -212537,Cc1cc(C)c(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)c(C)c1,0,0.38829136,5905 -212550,COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1[N+](=O)[O-],0,0.44561765,4529 -212553,COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc(OC)c1OC,0,0.7384927,759 -212581,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2ccccc2)cc1,0,0.19402322,14529 -212616,COc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.24038664,11586 -212629,Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.18152717,15426 -212631,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07743019,22602 -212638,Cc1c(Cl)cccc1NC(=S)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.52553624,3134 -212647,O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.1920662,14673 -212655,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.11286113,20588 -212662,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.42685157,4969 -212693,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(COc2ccccc2)c1,0,0.47970396,3876 -212694,COCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.16283545,16851 -212698,O=C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.14326659,18395 -212708,Cc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.14328422,18391 -212713,CCCCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.3655832,6550 -212715,COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1,0,0.15075469,17816 -212729,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCOc2cccnc2)cc1,0,0.07525851,22686 -212731,Cc1ccc(CSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.3348725,7506 -212734,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.11086671,20734 -212738,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(c3ccc([N+](=O)[O-])cc3)CN2)cc1,0,0.20160379,13997 -212788,Cc1cc(C)nc(NC(=O)NC(=O)c2ccccc2)n1,0,0.12836412,19502 -212791,COCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1,0,0.24538234,11293 -212803,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.114981666,20462 -212810,Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1,0,0.19292924,14610 -212814,CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14944048,17918 -212821,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1Cl,0,0.09962886,21483 -212829,CCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.31586707,8180 -212855,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O,0,0.44325182,4587 -212858,COc1ccc(/C=C(/NC(=O)c2ccccc2OC)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.20978501,13464 -212863,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(Cl)cc1,0,0.26619017,10208 -212885,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.16599125,16619 -212890,O=C(c1cccc(-c2ccccc2)c1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,0,0.20775299,13581 -212913,CC(C)Cc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1,0,0.13055581,19358 -212917,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1,0,0.18117271,15449 -212934,Cc1cc(C)c(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1,0,0.5903087,2196 -212940,C=CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.17425598,15963 -212944,COc1ccc2oc(C(=O)N(C)CCOc3ccccc3)c(C)c2c1,0,0.4101274,5361 -212949,CCOc1ccccc1N1CCN(C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)CC1,0,0.19552071,14435 -212952,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCSc1ccccc1,0,0.06475164,22991 -212957,Cc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.1199796,20118 -212966,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2O)CC1,0,0.20652607,13660 -212969,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C,0,0.20999011,13457 -212990,CCOc1ccc(CCNC(=O)COC(=O)CSc2ccccc2C)cc1OCC,0,0.106148705,21067 -213002,CC1CN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)CC(C)O1,0,0.07142371,22803 -213019,CCCc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.067350104,22920 -213024,CCOC(=O)C1=C(COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.34558794,7152 -213035,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.14150049,18529 -213036,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.07137877,22806 -213041,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1,0,0.15491918,17461 -213045,CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14673746,18131 -213047,CCCCc1nnc(NC(=O)C2=COCCO2)s1,0,0.14753653,18075 -213053,COc1ccccc1C(=O)NCCC(=O)NCC(C)(C)N1CCOCC1,0,0.05897036,23108 -213078,Cc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)nc1,0,0.4811478,3843 -213080,Cc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.2235044,12546 -213090,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC,0,0.11823121,20245 -213140,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.031376414,23342 -213148,CCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1OCC,0,0.08470895,22283 -213153,COc1ccc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c1,0,0.4768936,3930 -213154,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1-c1cccs1,0,0.32119933,7964 -213155,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccccc1,0,0.3901141,5855 -213156,CCOc1ccc(NC(=O)CCC(=O)Nc2nnc(CC)s2)cc1,0,0.18376054,15257 -213167,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)s1,0,0.61716455,1866 -213168,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1,0,0.056701988,23138 -213177,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)Nc1cccc(C(=O)O)c1,0,0.22612995,12402 -213182,COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CCCC1,0,0.1728968,16079 -213183,COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O)n2C,0,0.12868989,19479 -213186,Cc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1,0,0.6178296,1861 -213194,Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)C)cs1,0,0.14361307,18365 -213223,CC(C)c1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)nnn1-c1nonc1N,0,0.6703458,1322 -213243,C=CCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.35446188,6894 -213246,Cc1cccnc1NC(=O)c1ccc(COc2ccccc2)o1,0,0.341669,7277 -213247,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCCC1,0,0.5964147,2123 -213264,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1cccc(O)c1,0,0.37719727,6214 -213285,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)CC2CCCO2)cc1,0,0.23289229,12026 -213287,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21,0,0.6707728,1313 -213288,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21,0,0.6932411,1126 -213310,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.46688443,4120 -213317,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(F)c1,0,0.104895286,21150 -213326,Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12,0,0.18974707,14838 -213331,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCc1ccco1,0,0.07536024,22681 -213344,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)NCC1CCC(C(=O)O)CC1,0,0.15378796,17556 -213345,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1,0,0.098056056,21578 -213348,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2F)no1,0,0.2750364,9802 -213356,CCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.066115946,22956 -213366,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cnc(Cl)c(Cl)c1)CC2,0,0.56850433,2498 -213371,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1,0,0.071432166,22802 -213376,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NC(C)c2ccccc2)CC1,0,0.1043592,21179 -213404,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)o1,0,0.6896018,1150 -213415,Cc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.39565673,5707 -213452,Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c(Cl)c1,0,0.20314732,13905 -213456,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)CC2)cc1,0,0.06891938,22883 -213458,CCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.6522448,1494 -213463,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1CSc1ccc(Cl)cc1,0,0.6500012,1520 -213468,Cc1ccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c([N+](=O)[O-])c1,0,0.26243225,10385 -213472,CCCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.10399396,21204 -213478,CCOc1ccc(-c2c(C(=O)N/N=C/c3c[nH]c4ccccc34)nnn2-c2nonc2N)cc1,0,0.7383514,760 -213499,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccncc1,0,0.44992217,4431 -213513,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)NC(C)c2ccccc2)CC1,0,0.08279059,22381 -213514,CN(Cc1c(C(=O)N/N=C/c2cccc(Cl)c2)nnn1-c1nonc1N)c1ccccc1,0,0.5489009,2777 -213521,CCCc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.6282613,1754 -213522,CCCc1c(C(=O)N/N=C/c2ccc(C)s2)nnn1-c1nonc1N,0,0.43842086,4702 -213539,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12,0,0.15496054,17457 -213549,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.05834648,23117 -213552,COc1cc2c(cc1OC)CN(C(=O)Cn1ccccc1=O)CC2,0,0.1395135,18690 -213553,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1cccnc1,0,0.45372182,4351 -213554,COc1ccc(C)cc1NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1,0,0.14312072,18407 -213574,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1,0,0.13214956,19248 -213580,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1cccnc1,0,0.2590424,10558 -213593,CSCC[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.08125744,22437 -213614,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.28760675,9273 -213622,CCCc1cc(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.11946554,20157 -213676,CC(C)c1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.31922027,8041 -213679,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OC(C)c1ccccc1,0,0.29936206,8794 -213687,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccccc3)ccc21,0,0.49292022,3629 -213696,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1ccncc1,0,0.1268124,19630 -213697,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1cccnc1,0,0.14801487,18037 -213698,Cc1cc(OCC(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.28500238,9372 -213705,CCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21,0,0.9592314,9 -213706,Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(C4CCCCC4)c3nc12,0,0.88561976,103 -213708,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc(Br)cc3)ccc2O1,0,0.13008367,19384 -213713,COc1ccc(CN(C(=O)c2ccc(C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.12043442,20085 -213725,C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cnccn1,0,0.13514075,19046 -213726,COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1OC,0,0.04353186,23296 -213729,CCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,0,0.14775881,18060 -213737,CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CC2CCC1C2,0,0.123206556,19888 -213748,CCOc1ccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1,0,0.24696474,11221 -213760,Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3cccc4nonc34)c(=O)[nH]c2c1,0,0.3693558,6434 -213768,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.13039976,19368 -213779,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(C)c1,0,0.64312524,1601 -213798,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.083865486,22324 -213812,CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,1,0.3169429,8138 -213820,CC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.4651263,4146 -213837,Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1,0,0.1825206,15358 -213841,Cc1c(C)c2ccc(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O,0,0.22704057,12354 -213865,O=C(NC(CC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1)c1ccccc1Cl,0,0.13296877,19196 -213880,O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.27163064,9969 -213897,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.08609653,22213 -213899,NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1,0,0.051573187,23210 -213915,COc1ccccc1CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.14069663,18589 -213924,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(C)cc3C)CC2)s1,0,0.11939314,20165 -213926,CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,0,0.08354675,22337 -213934,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Cl)cc3)nnn2-c2nonc2N)cc1,0,0.59840333,2096 -213940,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.3044924,8592 -213951,Cc1ccnc(NC(=O)CNC(=O)c2ccccc2Br)c1,0,0.12709333,19601 -213956,COCCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10763305,20964 -213975,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.20325261,13899 -213976,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccc4)c12)OC(C)(C)CC3,0,0.26220137,10395 -213989,CCc1ccccc1NC(=O)CCC(=O)Nc1nnc(C(C)C)s1,0,0.16366927,16799 -213991,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.083826624,22328 -214036,O=C(NCCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O,0,0.50715804,3390 -214041,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)c1,0,0.2727723,9914 -214051,CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)ccc12,0,0.1854394,15133 -214066,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cccc(C)c1,0,0.27211043,9952 -214067,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccccc1,0,0.27041835,10030 -214068,COCCN(CCOC)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.19201812,14677 -214072,CCCCCN(C(=O)CCC(=O)OCC(=O)NCc1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.03929796,23319 -214073,COc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1,0,0.38129246,6094 -214087,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCc1nc2ccccc2[nH]1,0,0.13396274,19121 -214089,CC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.15645464,17348 -214091,CCc1cc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)sc1C,0,0.15401003,17533 -214094,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.29995862,8771 -214099,CCOc1ccc(C(C)NC(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.5042606,3445 -214102,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.067428395,22917 -214125,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.196851,14346 -214133,COc1ccc(CN2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.15383998,17551 -214136,COc1ccc(CN2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.22804253,12296 -214140,COc1cccc(CN2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)c1,0,0.2336005,11992 -214141,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1)C1CCCO1,0,0.21271421,13292 -214150,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.1001607,21449 -214162,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.13841762,18788 -214180,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.09516164,21742 -214186,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.14549196,18224 -214192,COc1cc(C(=O)Nc2cc(C)ccn2)ccc1OCC(=O)N1CCOCC1,0,0.10046991,21430 -214221,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.15729201,17267 -214233,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCN1CCOCC1,0,0.30234662,8678 -214244,COc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.96890265,2 -214246,CN(C)Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.28187475,9497 -214259,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.124339834,19803 -214260,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.16217445,16908 -214279,Cc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cc1,0,0.15357351,17567 -214302,Cc1cc(C)n(CC(=O)NNC(=O)CCCOc2ccc(Cl)c(C)c2)n1,0,0.14373392,18349 -214309,CC(OC(=O)CCc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.32846028,7718 -214320,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.21040308,13426 -214323,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.1613076,16968 -214326,Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(C)c1,0,0.28775537,9267 -214327,CN(CC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.19465259,14488 -214331,CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)n(C)n1,1,0.5266303,3111 -214333,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1,0,0.28944707,9209 -214354,COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccccc3OC)sc2c1,0,0.85122216,196 -214356,Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(Br)cc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.95889705,10 -214358,Cc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1,0,0.1965877,14366 -214359,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.20385489,13864 -214380,COc1cc(/C=N/NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1OCC(N)=O,0,0.4814098,3838 -214384,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.17279376,16087 -214385,Cc1cccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.18176952,15408 -214394,COC(C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.14561398,18215 -214424,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC2CCCO2)cc1OC,0,0.16880548,16394 -214425,Cc1c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cccc1C(=O)O,0,0.10420838,21186 -214435,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.0995002,21489 -214445,COc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1OC,0,0.597013,2115 -214475,CN(C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.5101788,3353 -214487,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc1,0,0.17981748,15538 -214490,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCCCCC1,0,0.1965714,14369 -214494,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1cccnc1,0,0.100163035,21448 -214497,CCOc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1,0,0.194451,14502 -214505,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.12137465,20022 -214507,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)o1,0,0.14512308,18253 -214514,O=C(Nc1cccnc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14272137,18433 -214540,CCn1cc(C(=O)NCC(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.08705519,22166 -214550,Cc1cc(OCC(=O)Nc2ccccn2)c2c(C)c(C)c(=O)oc2c1,0,0.32019022,8004 -214562,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1,0,0.08082808,22461 -214563,CC1Oc2ccccc2OC1C(=O)Nc1nccs1,0,0.22393338,12520 -214598,C/C(=N/NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.18256527,15352 -214622,CSCC[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1CO,0,0.0883579,22102 -214624,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)N1CCCCC1,0,0.12880538,19470 -214626,CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@@H]1C(=O)O,0,0.12148928,20012 -214637,CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C#N)CO1,0,0.22086662,12712 -214644,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1OC,0,0.10067836,21415 -214656,CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)NCc1ccccc1,0,0.27505767,9800 -214659,Cc1ccc(CN(C(=O)COc2cccc(C)c2C)C2CCS(=O)(=O)C2)o1,0,0.16800386,16465 -214662,O=C(COc1ccc(Br)cc1)NCCNC(=O)c1ccccn1,0,0.12020295,20105 -214668,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ncccc3O)cc2)CC1,0,0.26505888,10265 -214712,CC/C(=N\NC(=O)c1ccccc1O)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.17767933,15712 -214733,CCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.05911292,23104 -214735,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.35600582,6839 -214751,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.106415816,21047 -214774,Cc1cccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1C,0,0.33825213,7392 -214776,Cn1c(SCC(=O)NCc2ccco2)nnc1C1CCCC1,0,0.10044432,21432 -214777,CCn1ccc(C(=O)NC2CCCC2)n1,0,0.123037644,19901 -214787,O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1cc(Cl)ccc1O,0,0.16432467,16744 -214792,Cc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.16447534,16733 -214793,O=C(COc1ccc(/C=N/NC(=O)c2cccnc2)cc1)Nc1ccccc1,0,0.388396,5903 -214807,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2C2CCCCC2)cc1,0,0.30665725,8516 -214810,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)cc1,0,0.5005545,3500 -214815,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.13376322,19140 -214834,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCSC)c(=O)[nH]c1=O,0,0.10547053,21107 -214838,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccncc2)cc1OCC,0,0.08937433,22049 -214852,CCCc1cc(=O)oc2c(C)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.12699604,19609 -214855,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCN1CCOCC1,0,0.3039399,8610 -214866,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccccn3)c12,0,0.14708652,18105 -214871,Cc1c(C)c2ccc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2oc1=O,0,0.15040158,17844 -214873,O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1,0,0.123152204,19895 -214886,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(Cl)c3)CC2)cc1,1,0.0761205,22654 -214897,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.08459991,22293 -214903,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O,0,0.1165567,20364 -214920,CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.15297322,17620 -214933,C#CCOc1ccccc1/C=N/NC(=O)c1ccccc1OCc1ccccc1,0,0.7006493,1073 -214949,Cc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1C,0,0.30410168,8605 -214968,COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1,0,0.49264193,3633 -214973,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC2CC2)cc1,0,0.1011988,21388 -214988,CNc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-],0,0.102383345,21308 -214994,CCN(CC)S(=O)(=O)c1cc(C(=O)N=c2sccn2C)ccc1OC,0,0.17940159,15573 -215006,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1,0,0.17313133,16056 -215012,CC(NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)c1ccccc1,0,0.18860252,14918 -215016,CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,1,0.8784926,121 -215028,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(CCO)cc3)cc2O1,0,0.14087032,18578 -215031,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.11385499,20522 -215037,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCN(c2ccccc2)CC1,0,0.17596759,15840 -215044,C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCOCC1,0,0.121180505,20043 -215045,CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.09144623,21932 -215066,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)cc1,0,0.15174516,17733 -215079,Cc1occc1C(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.24170282,11505 -215085,CC(NC(=O)c1cccnc1Sc1ccccc1)c1ccc(S(N)(=O)=O)cc1,0,0.25413924,10821 -215086,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1cccc(OC)c1,0,0.17711742,15761 -215111,O=C(NCCc1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.25497013,10769 -215144,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccc2Cl)[nH]n1,0,0.410411,5357 -215156,CC(=O)N1CCN(C(=O)c2oc3ccccc3c2C)CC1,0,0.119075514,20190 -215160,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.17772514,15707 -215163,COc1cccc(/C=C/C(=O)NCC2CCCCC2)c1,0,0.17518516,15888 -215166,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccccc2)cc1,0,0.3559777,6842 -215182,COc1cc(CCC(=O)NCC2CCCO2)cc(OC)c1OC,0,0.14436792,18302 -215245,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.32468006,7845 -215255,COc1cc(OC)c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl,0,0.17577213,15848 -215289,COc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.15526636,17435 -215290,COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c(OC)c1,0,0.5234386,3162 -215309,Oc1cc2c(cc1CN1CCc3ccccc3C1)OCO2,0,0.4988881,3528 -215354,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1,0,0.13761586,18861 -215360,CC1CC(C)CN(C(=O)CCNC(=O)c2ccccc2Cl)C1,0,0.10649931,21040 -215368,COC(=O)c1cc(CNC(=O)c2sccc2-c2ccccc2)ccc1OC,0,0.43192762,4853 -215376,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1,0,0.44137123,4631 -215421,COc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.2791258,9606 -215435,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.2433424,11413 -215446,Cc1csc(=O)n1CCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.061008215,23072 -215456,COc1ccccc1C(=O)NCCC(=O)N1CCCC(C)C1,0,0.0443427,23290 -215466,COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(OC)c5)CC4)c23)cc1,0,0.8317318,265 -215472,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,0,0.22005565,12760 -215499,CCC(c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)N(C)C,0,0.05064162,23224 -215500,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccccc1)N(C)C,0,0.09013105,22007 -215531,CC(C)(C)c1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.26573628,10236 -215534,Cc1cccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.21899448,12844 -215537,CCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.11349596,20545 -215542,CCC(C)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.06610484,22958 -215545,CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S,0,0.35134307,6988 -215549,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1,0,0.5916628,2185 -215553,Cc1coc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc12,0,0.21986547,12772 -215558,Cc1c(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.47696745,3928 -215564,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.18255432,15354 -215566,Cc1cc(C)n2nc(CC(=O)NNC(=O)c3ccc(N(C)C)cc3)nc2n1,0,0.09313975,21849 -215571,O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1,0,0.9329105,33 -215588,Cc1c(C)c2ccc(OCC(=O)NCCN3CCOCC3)c(C)c2oc1=O,0,0.1500838,17865 -215590,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCN1CCOCC1,0,0.10215285,21328 -215609,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccncc1,0,0.04622415,23273 -215622,CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.20388468,13859 -215629,CSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccs1,0,0.09685694,21637 -215632,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.14205346,18488 -215633,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)ccc1F,0,0.5087148,3371 -215635,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NCc4ccccn4)ccc23)cc1,0,0.41727957,5198 -215640,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c(C)cc(=O)oc2c1,0,0.33987686,7326 -215647,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,0,0.14087181,18577 -215653,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](C(=O)O)c1ccccc1,0,0.17411743,15980 -215655,Cn1c(CNC(=O)CNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.051486302,23212 -215659,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1,0,0.045020737,23283 -215665,Cc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)c(Cl)cc12,0,0.25277582,10898 -215670,COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1,0,0.44036096,4655 -215672,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1,0,0.4156933,5243 -215673,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.37527892,6272 -215674,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)c1,0,0.47543353,3962 -215683,COc1ccccc1C(=O)N(C1=NC(C)CS1)c1ccc(Cl)cc1,0,0.50340253,3461 -215689,CC(=O)Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.24317941,11420 -215706,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)cc1,0,0.070165485,22844 -215707,Cn1c(CNC(=O)CNC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.051428445,23213 -215715,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCN(Cc2ccccc2)CC1,0,0.19188972,14691 -215730,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.4328809,4829 -215754,CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.08711535,22162 -215765,O=C(COc1ccccc1[N+](=O)[O-])OCCCOC(=O)COc1ccccc1[N+](=O)[O-],0,0.26289907,10355 -215772,COc1cc(OC)cc(C(=O)OCCCOC(=O)c2cc(OC)cc(OC)c2)c1,0,0.37665978,6232 -215784,CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.096482426,21657 -215790,CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.12515838,19744 -215796,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCc1ccc(Cl)cc1Cl,0,0.25501665,10765 -215810,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.31830448,8080 -215818,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.15447986,17499 -215824,O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.45180854,4385 -215827,Cc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.13954583,18685 -215838,COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.18826415,14935 -215845,C[C@H](NC(=O)c1ccccc1F)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.10865594,20901 -215859,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.18768719,14976 -215861,COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c23)cc1,0,0.84958166,201 -215872,C=C(C)CN(CC)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.07902111,22541 -215889,CC(C)(C)C(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.17039298,16283 -215896,Cc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.059827417,23091 -215898,Cn1c(CNC(=O)CCNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.0356999,23330 -215903,COc1cccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1,0,0.029338997,23343 -215906,O=C(c1ccco1)N1CCc2[nH]nc(-c3ccccc3)c2C1,0,0.31834093,8079 -215915,Cc1cc(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c(C)c1,0,0.28201658,9492 -215917,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.16893159,16385 -215919,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1,0,0.084684715,22286 -215967,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.11114086,20706 -215969,CN(Cc1cccc(F)c1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.6998953,1081 -215981,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1,0,0.1067032,21025 -215982,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1,0,0.15470509,17471 -215987,COc1ccccc1CNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1,0,0.11028352,20772 -215990,COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.35803586,6769 -215993,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1,0,0.13137385,19303 -215997,Cc1cccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)c1,0,0.5171343,3250 -216010,O=C(NNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(Br)c1,0,0.21339051,13247 -216020,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.20550139,13738 -216062,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.13714707,18902 -216063,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.19522657,14450 -216070,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.18392365,15242 -216103,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.20706436,13627 -216104,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12,0,0.086212784,22202 -216120,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.24085191,11555 -216135,CCc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.31446898,8229 -216138,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccn2)c1C,0,0.22325043,12559 -216142,Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1,0,0.5844915,2272 -216154,Cc1ccsc1C(=O)NCCc1c[nH]c2ccccc12,0,0.29057306,9161 -216158,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C)n2)c1C,0,0.32665765,7774 -216169,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12,0,0.1265353,19656 -216174,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1)C1CC1,0,0.15652965,17339 -216177,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.18517439,15155 -216245,O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NC1C=CS(=O)(=O)C1,0,0.6182641,1856 -216263,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2Cc2ccccc2)cc1OC,0,0.18925002,14879 -216264,Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.32465208,7849 -216268,Cc1c(C)c2ccc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2oc1=O,0,0.30688822,8506 -216275,O=C(O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.082116224,22405 -216278,CC(=O)Nc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)cc1,0,0.7595488,635 -216285,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1F,0,0.22571325,12425 -216291,Cc1c(Cl)cccc1NC(=O)Nc1cccnc1,0,0.21567836,13077 -216294,O=C(Cc1ccccc1Cl)N1CCOCC1,0,0.106331214,21052 -216302,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(F)cc2F)c(OC)c1,0,0.20278926,13917 -216319,CCOc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.15954484,17105 -216322,O=C(NCc1ccccn1)Nc1cccc(F)c1,0,0.1424569,18452 -216351,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C,0,0.38167524,6087 -216367,Cc1cccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1C,0,0.5562646,2672 -216372,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl,0,0.4840298,3800 -216373,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1F,0,0.4245906,5031 -216378,Cc1cccc(NC(=O)N2CCCc3ccccc32)c1C,0,0.4012318,5555 -216380,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1C,0,0.42712015,4965 -216386,O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1,0,0.16907306,16373 -216389,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1OC,0,0.17742601,15741 -216392,C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccc2c(c1)OCO2,0,0.38141173,6091 -216402,CC(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1487299,17972 -216405,O=[N+]([O-])c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.18963222,14848 -216415,C/C(=N/NS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12,0,0.3418702,7271 -216434,O=C(N/N=C\c1cccnc1)c1ccc(Br)s1,0,0.3761823,6249 -216483,O=C(N/N=C/c1ccco1)C1CCCC1,0,0.18299535,15313 -216484,COc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1,0,0.67076445,1314 -216486,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)ccc1O,0,0.7341432,794 -216509,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)c(OC)c2)c(OC)c1,0,0.6288458,1743 -216523,C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccnc1,0,0.22881359,12245 -216529,C/C(=N\NC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12)c1cccnc1,0,0.74166954,742 -216549,O=C(CCc1ccccc1)N/N=C\c1cc2c(cc1Br)OCO2,0,0.46104744,4212 -216550,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1cc(O)cc(O)c1,0,0.7192074,913 -216569,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1,0,0.2113834,13374 -216576,CC(C)(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.71523684,942 -216578,O=S(=O)(Nc1ccon1)c1ccc(Br)s1,0,0.2487545,11121 -216588,CSc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.55608064,2674 -216591,CC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.17172213,16176 -216610,CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CC2)cc1OC,0,0.5222171,3183 -216619,N=c1oc2ccc(Br)cc2cc1C(=O)NC1CCCCCC1,0,0.45854473,4261 -216649,Cc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.2649199,10270 -216665,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1OC,0,0.28947368,9208 -216667,COc1ccc(NC(=O)N2CCCc3ccccc32)cc1OC,0,0.22441304,12494 -216671,COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12,0,0.62916696,1739 -216681,COc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.53249174,3008 -216693,Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)s1,0,0.53672564,2947 -216746,Cc1c(Cl)cccc1NC(=O)NCCCN1CCCC1=O,0,0.050303575,23229 -216747,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(Br)cc1,0,0.19668868,14359 -216757,COc1cccc(C(C)NC(=S)NCc2ccc(F)cc2)c1,0,0.33117402,7609 -216782,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(OC)c(OC)c3)ccc2c1,0,0.53105414,3038 -216808,O=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.31999525,8013 -216825,Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.21846879,12875 -216828,Cc1ccccc1NC(=O)NCCCN1CCCC1=O,0,0.047939405,23257 -216850,Cc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1,0,0.21719687,12975 -216854,Cc1ccc(C)c(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.19453806,14498 -216860,Cc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.13827103,18802 -216874,Cc1cc(Br)ccc1NC(=S)NC1CCCC1,0,0.29672542,8896 -216883,Cc1c(NC(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.32915622,7688 -216888,Cc1cc(C)cc(NC(=O)Nc2cnccn2)c1,0,0.27478138,9815 -216902,S=C(NCCCc1ccccc1)Nc1ccc(Br)cc1,0,0.46045724,4221 -216910,CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1O,0,0.33126205,7606 -216913,CCc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.3958394,5701 -216915,S=C(NCc1ccccc1)NCc1ccc(Cl)cc1,0,0.4347677,4788 -216934,C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.7387626,756 -216942,O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1,0,0.17989922,15534 -216948,Cc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.22153166,12667 -216969,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.26412633,10306 -216982,O=C(N/N=C/c1ccoc1)c1ccc([N+](=O)[O-])cc1,0,0.3362973,7456 -216997,COC(=O)c1sccc1NC(=O)Nc1ccccc1Cl,0,0.27789548,9664 -217006,COc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.090791486,21966 -217010,CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.22517797,12455 -217013,CC1CN(C(=O)Nc2ccc(F)cc2F)CC(C)O1,0,0.14464286,18284 -217015,CC(NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCO2,0,0.26668796,10185 -217018,O=C(NCc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.3585289,6756 -217023,N#CCC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.28743264,9286 -217030,C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1,1,0.4803257,3859 -217041,CC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,0,0.17406806,15982 -217052,Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.09943985,21496 -217054,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c1C,0,0.32645616,7783 -217066,COC(=O)c1sccc1NS(=O)(=O)c1ccccc1,0,0.20792753,13571 -217070,CCOc1ccccc1NC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21828389,12892 -217076,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(Br)c1,0,0.38777676,5923 -217091,CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1O,0,0.48922956,3691 -217092,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccccc1Cl,0,0.19309357,14597 -217101,O=C(/C=C/c1c(F)cccc1Cl)NCCCN1CCOCC1,0,0.17095135,16233 -217110,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.16915132,16366 -217112,COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1Cl,0,0.46260545,4182 -217114,Cc1ccc(NC(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)cc1,0,0.21239638,13306 -217122,COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(Br)cc(C)c3n2)c1,0,0.82039,304 -217123,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Br)c1,0,0.23673423,11821 -217125,Cc1nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc1C,0,0.5547115,2696 -217161,CCN(CC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.21492165,13132 -217173,COc1ccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1,0,0.45844445,4263 -217175,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.27004126,10049 -217181,O=C(N/N=C/c1ccccc1)C1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.357897,6774 -217209,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c(OC)c1,0,0.39492056,5733 -217215,COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(OC)cc2OC)c1,0,0.13234127,19238 -217217,COc1cccc(OCC(=O)NNC(=O)c2ccc3ccccc3c2O)c1,0,0.42875952,4929 -217236,COc1ccc(CCC(=O)NNC(=O)Nc2ccccc2Cl)cc1,0,0.1941738,14519 -217238,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.28036544,9551 -217242,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1C,0,0.25922266,10550 -217243,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.79095334,448 -217270,Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12,0,0.48597485,3752 -217279,CC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.3125159,8315 -217316,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.16668436,16556 -217318,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)COc3ccccc3)nnn2-c2nonc2N)cc1,0,0.45878333,4252 -217320,O=C(NCc1ccco1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1,0,0.15090089,17798 -217321,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.10135509,21378 -217352,Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1,1,0.65804,1437 -217358,CN(Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1nonc1N)c1ccccc1,0,0.4611204,4208 -217361,COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1,0,0.5532224,2724 -217365,Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)C(C)C)cc1,0,0.06500153,22982 -217366,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1,0,0.21118933,13384 -217376,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.095435694,21721 -217381,COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.109719746,20820 -217383,Cc1cc(Br)c2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.48494804,3775 -217393,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12,0,0.12056478,20080 -217398,COc1cc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2cc1OC,0,0.17316195,16054 -217428,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.22457804,12483 -217437,Cc1ccccc1COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)c1,0,0.6987951,1089 -217440,COc1cccc(OC)c1C(=O)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.15043119,17843 -217456,Cc1c(C)c2cc(Cl)c(OCC(=O)NCCCn3ccnc3)cc2oc1=O,0,0.21746579,12950 -217458,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.168582,16420 -217459,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.29112083,9127 -217462,Cc1cccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)C)c1,0,0.20332743,13895 -217470,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.25371176,10849 -217475,COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1,0,0.84410334,217 -217484,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.24352346,11397 -217486,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2O1,0,0.077257276,22608 -217491,C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.11831638,20238 -217505,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.09558287,21713 -217506,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.12756759,19567 -217518,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.23744355,11774 -217585,Cc1cccc2c(=O)c(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)oc12,0,0.5733703,2435 -217590,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)ccc1=O,0,0.21430326,13180 -217591,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)ccc1Cl,0,0.4414041,4630 -217604,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1,0,0.18709345,15020 -217622,Cn1c(CNS(=O)(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.2102868,13433 -217638,COC(=O)[C@@H](NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)C(C)C,0,0.09371963,21817 -217663,COc1ccc(CN2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1OC,0,0.16949455,16341 -217673,CCCC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.35200146,6963 -217689,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC,0,0.18251006,15360 -217690,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.5743965,2416 -217735,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)s1,0,0.19900563,14188 -217750,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.1801375,15517 -217754,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)c(OC)c1,0,0.07481807,22698 -217767,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCCC2)C(=O)[C@]31C,0,0.221275,12681 -217771,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCCc1ccccc1,0,0.16849668,16428 -217787,O=C(Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3)NCC1CCCO1,0,0.15091673,17794 -217791,O=C(O)C1CCN(C(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1,0,0.33686846,7434 -217794,O=C(Cn1c(=O)oc2ccc(Cl)cc21)Nc1ccon1,0,0.24524617,11300 -217810,Cc1c(C)c2ccc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2oc1=O,0,0.18586922,15104 -217812,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCC1,0,0.07480081,22699 -217813,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccncc1,0,0.08098026,22451 -217814,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1,0,0.055443477,23162 -217831,CCOc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.08814849,22117 -217832,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.07914286,22534 -217845,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1,0,0.27873752,9619 -217854,COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(N)=O,0,0.124991804,19752 -217855,COc1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.20863147,13531 -217925,CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.18365568,15265 -217937,O=C(CSc1ccccc1)Nc1nnc(C2CC2)s1,0,0.18093951,15462 -217943,Cc1ccccc1CNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.12132345,20029 -217946,COc1ccc(C(=O)N(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1,0,0.13903745,18741 -217947,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1[N+](=O)[O-],0,0.08770774,22132 -217960,COc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.09662414,21650 -217973,CCc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)nc1,0,0.40113434,5562 -217988,COc1cccc(O)c1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.31706998,8132 -218014,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.15857087,17171 -218017,COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.17058465,16264 -218026,O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.23214059,12070 -218028,Cc1cccc(N2CCN(C(=O)C3CCC(=O)N(Cc4ccccc4F)C3)CC2)c1C,0,0.2306669,12159 -218045,COc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c(OC)n1,0,0.37910372,6155 -218046,Cc1cc(C)nc(CCNC(=O)c2cc(COc3c(C)cccc3C)on2)n1,0,0.60341805,2027 -218048,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CN2CCCC2=O)cc1,0,0.13906343,18737 -218063,O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13277416,19207 -218076,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.06748938,22914 -218078,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.0972228,21615 -218079,CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(CSC)o1,0,0.20161632,13994 -218081,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.22129387,12678 -218087,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.2960384,8927 -218092,CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1,0,0.2462306,11252 -218115,O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccccc1Cl,0,0.090700544,21975 -218126,COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1OC,0,0.097353205,21604 -218130,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.15247302,17666 -218132,COCC1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.087455556,22144 -218154,CCOc1cccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.11280122,20593 -218182,O=C(COc1cccc2ccccc12)Nc1cc(Cl)ccc1C(=O)O,1,0.31864595,8069 -218204,Cc1occc1C(=O)Nc1ccccc1C#N,0,0.27222022,9947 -218209,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.17532107,15875 -218225,CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.3705948,6399 -218227,C=CCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.05742087,23127 -218261,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.09590848,21695 -218282,CC(C)(C)C1CCC(=NNC(=O)c2ccco2)CC1,0,0.19331974,14579 -218293,CC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.1948445,14474 -218316,O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18232012,15375 -218330,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)c(C)c1Br,0,0.636826,1656 -218352,O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.3679068,6487 -218373,Cc1ccc(C(=O)NN=C2CCCCCC2)s1,0,0.21872209,12860 -218378,C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1c[nH]c2ccccc12,0,0.5243492,3147 -218427,Cc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,0,0.3088815,8434 -218430,COCc1c(C(=O)N/N=C(\C)c2ccc(Cl)s2)nnn1-c1nonc1N,0,0.43348685,4811 -218432,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(C)c1,0,0.18733196,15004 -218436,COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C,0,0.13255586,19225 -218453,O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1,0,0.43794715,4720 -218456,Cc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1,0,0.8510257,197 -218466,COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(OC)c1,0,0.45814037,4272 -218467,COC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)c(OC)c1,0,0.327962,7733 -218494,Cc1cccc(NC(=O)Nc2cccnc2)c1C,0,0.20620148,13686 -218516,Cc1cccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1C,0,0.2187523,12858 -218518,CCCNC(=O)NNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.4955312,3584 -218521,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc(F)c2)c(C)c1,0,0.2549236,10775 -218526,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccco2)cc1,0,0.26769322,10143 -218537,COc1ccc(NC(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)c(OC)c1,0,0.32783294,7737 -218546,O=C(NCc1ccccc1Br)C1CCCO1,0,0.13706641,18909 -218554,O=C(NN1CCOCC1)c1ccc(F)cc1,0,0.16879341,16395 -218582,Cc1cccc(NC(=O)CNC(=O)CNC(=O)Cc2ccccc2)c1,0,0.18420005,15222 -218583,O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc(C(=O)O)c1,0,0.32757935,7748 -218588,O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15822144,17207 -218599,O=[N+]([O-])c1ccccc1Cl,0,0.29881883,8818 -218645,COc1ccccc1/C=C/CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1,0,0.33152974,7596 -218651,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)cc1,0,0.12128169,20032 -218683,O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccccc1N1CCOCC1,0,0.52253026,3178 -218694,Cc1cccc2nc(CNC(=O)C3CCC(=O)N(Cc4ccccc4F)C3)cn12,0,0.16593532,16626 -218712,CSc1ccccc1OCc1cc(C(=O)N(C)CCc2c(C)n[nH]c2C)no1,0,0.26684377,10180 -218713,COCc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)o1,0,0.2415422,11517 -218726,CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1,0,0.3116685,8346 -218732,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.13195232,19258 -218746,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCC(C(N)=O)CC2)cc1,0,0.21137697,13375 -218772,CC(C)n1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cn1,0,0.19347632,14568 -218778,O=C(CSc1nnc(-c2ccco2)o1)Nc1cccc([N+](=O)[O-])c1,0,0.17077503,16249 -218810,O=C(c1ccc(F)cc1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.21426295,13184 -218828,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCn3cccn3)cc2)CC1,0,0.07246795,22772 -218839,Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1,0,0.6406379,1627 -218840,O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.5136873,3291 -218855,CC(C)NC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.05496572,23172 -218858,Cc1ccc2c(C)c(C(=O)NCc3nc(C)c(C)s3)oc2c1C,0,0.48292878,3815 -218860,Cc1cccc(-c2nc(CNC(=O)c3ccco3)cs2)c1,0,0.22359976,12542 -218867,Cc1cc(Br)cc2c(C(=O)NCC3CCCO3)cc(-c3ccccc3)nc12,0,0.8326656,261 -218871,COc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,0,0.18685214,15036 -218877,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.2710702,9995 -218887,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(OC(C)C)cc2)o1,0,0.2747685,9816 -218893,O=C(Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccco1,0,0.31188518,8337 -218894,CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCOCC3)n2C)cc1,0,0.068436496,22894 -218910,NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.35775822,6784 -218921,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.8859353,102 -218933,CN(C(=O)CNC(=O)c1ccc(Br)o1)C1CCCCC1,0,0.10091158,21400 -218950,Cn1c(SCC(=O)Nc2nncs2)nnc1C1CC1,0,0.12124253,20040 -218953,CNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.19854741,14231 -218984,O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccco2)CC1,0,0.26992583,10052 -218999,CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3)CC2)cc1,0,0.4298184,4900 -219035,Cc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C,0,0.14521208,18247 -219041,O=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14541964,18230 -219042,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c(C)c1,0,0.17368603,16017 -219047,CCc1nnc(NC(=O)c2nc(Cl)ccc2Cl)s1,0,0.43338308,4820 -219078,CCc1sc(C(=O)Nc2cccnc2)cc1Br,0,0.36559385,6549 -219087,Cc1cccc(NC(=O)c2ccc(Cl)nc2)n1,0,0.23096545,12141 -219093,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCc1ccc(Cl)cc1Cl,0,0.30052254,8748 -219106,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCc2cccnc2)cc1,0,0.68924457,1157 -219110,COC(=O)c1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1,0,0.18529506,15145 -219125,COc1cccc(CC(=O)NCCCSc2ccccc2)c1,0,0.17487352,15909 -219127,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C,0,0.53101915,3039 -219138,O=C(Cc1ccccc1F)Nc1ccccc1N1CCCC1,0,0.20532495,13758 -219165,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.1452633,18240 -219173,C=CCn1c(SCC(=O)Nc2ccccc2C)nc(O)cc1=O,0,0.1848874,15180 -219184,COc1cccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1OC,0,0.115598276,20413 -219188,CCCc1c(C(=O)N/N=C/C(C)=C/c2ccccc2)nnn1-c1nonc1N,0,0.695647,1109 -219193,O=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.20804365,13562 -219214,O=C(NCCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O,0,0.5186279,3231 -219217,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.106724955,21024 -219221,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1cccc(F)c1,0,0.1484676,17988 -219223,Cc1c(C)c2cc(Cl)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)cc2oc1=O,0,0.25758725,10628 -219230,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.13346648,19157 -219231,CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.14631468,18161 -219235,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)c1,0,0.36422548,6582 -219250,O=C(Nc1nnc(C2CC2)s1)c1cccs1,0,0.19055429,14777 -219255,Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)c(C)c2oc1=O,0,0.26376688,10317 -219262,Cc1ccccc1N/C(=N/S(=O)(=O)c1cc(F)ccc1F)c1ccccc1,0,0.5092396,3362 -219272,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cccnc2)no1,0,0.37644815,6239 -219275,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.17675766,15789 -219279,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)n(C)n3)cc2)CC1,0,0.023074334,23348 -219281,COc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1,0,0.46317956,4171 -219282,O=C(Nc1ccc(Cl)cn1)c1ccc2nccnc2c1,0,0.32048213,7995 -219312,COc1ccc(OCc2cc(C(=O)NCC3CCOCC3)no2)c(Cl)c1,0,0.3799527,6130 -219317,COC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1,0,0.5486384,2781 -219353,CNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(C)cc1,0,0.50866294,3372 -219358,COc1cccc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)c1,0,0.16537508,16673 -219369,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.21231638,13315 -219397,O=C(Nc1ccc(Br)cc1)Nc1cnccn1,0,0.2996408,8789 -219404,O=C(Nc1nccs1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.37296334,6332 -219405,O=C(O)c1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1,0,0.23333246,12005 -219461,O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2ccccc2F)C1,0,0.23984627,11620 -219477,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1,0,0.20363887,13875 -219478,O=C(Nc1cccc(OC(=O)c2ccc(Br)o2)c1)c1ccccc1,0,0.38654366,5962 -219494,COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.6954314,1111 -219501,O=C(NNC(=O)C1CC1)c1cccc([N+](=O)[O-])c1,0,0.06167032,23052 -219518,O=S(=O)(NCCc1ccccc1)c1cnc(Cl)c(Br)c1,0,0.35045123,7010 -219520,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.22296783,12570 -219533,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1ccncc1,0,0.09068961,21976 -219537,CCOc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=N)oc12,0,0.70885414,997 -219545,COc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1,0,0.32792303,7735 -219597,COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.3292723,7681 -219610,CCOc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.3177037,8105 -219616,CCc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O,0,0.32259578,7919 -219619,CC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)Nc1ccccc1,0,0.2142326,13188 -219647,Cc1ccc(C(=O)N=c2sccn2C)o1,0,0.24461001,11344 -219671,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CCCC1,0,0.8037559,392 -219677,CCOc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.34248415,7253 -219680,Cc1ccc(NC(=S)N2CCCC2)cc1Cl,0,0.23301171,12015 -219692,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1,0,0.495684,3579 -219698,Cc1ccc(C)c(NC(=O)N2CCc3ccccc3C2)c1,0,0.2806244,9542 -219700,NS(=O)(=O)c1ccc(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.4208544,5112 -219714,Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1CC(=O)NCC1CCCO1,0,0.48839778,3704 -219717,CC(=O)Oc1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc1,0,0.8231054,297 -219739,COc1ccc(Cl)cc1NC(=O)NCc1cccnc1,0,0.20190999,13978 -219746,CCc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.48596334,3753 -219770,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1,0,0.17791526,15685 -219771,CC(Oc1ccc(Cl)cc1)C(=O)N1CCCc2ccccc21,0,0.39253405,5800 -219798,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3cc(C)ccc3n2)cc1OC,0,0.7010579,1067 -219805,CCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,0,0.6087679,1958 -219833,Cc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,0,0.28667274,9313 -219879,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccccc1F,0,0.14453168,18292 -219881,CC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C,0,0.17581351,15846 -219902,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)oc2C)c(=O)[nH]c1=O,0,0.10287136,21271 -219911,Cc1ccc(SCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.12902197,19456 -219923,COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.32636622,7787 -219933,Cc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccccc3)o2)no1,0,0.13089164,19325 -219949,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.12994592,19396 -219967,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.16846132,16434 -219988,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.2149637,13131 -219997,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1,0,0.09993757,21464 -219998,COc1cc(-c2nnc(COC(=O)c3cccn3C)o2)cc(OC)c1OC,0,0.21747772,12948 -219999,Cc1cccc(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.06649785,22943 -220033,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1N1CCCC1,1,0.42110223,5103 -220040,CC1CCN(C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)CC1,0,0.119487874,20152 -220049,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.16797614,16466 -220088,Cc1cc(OCCCC(=O)NNC(=O)c2ccncc2)ccc1Cl,0,0.0883074,22108 -220104,Cc1cc(=O)oc2cc(NC(=O)c3ccnn3C)ccc12,0,0.27282152,9911 -220117,CCc1noc(C)c1C(=O)Nc1ccccc1C(C)(C)C,0,0.38713935,5941 -220129,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2,0,0.10370398,21226 -220161,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cn2)cc1,0,0.078598045,22562 -220175,CC12CCC(=O)N1C(C(=O)Nc1ccccc1N1CCOCC1)CS2,0,0.100138016,21450 -220209,O=C(NNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.17492552,15904 -220215,CCOc1ccc(CCNC(=O)c2cnc(C)cn2)cc1OCC,0,0.26217815,10396 -220227,Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.15324871,17594 -220233,Cn1ncc(Br)c1C(=O)NC1CCCCCCC1,0,0.19044952,14784 -220236,Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2O)c1Cl,0,0.3524972,6946 -220245,O=C(c1ccncc1)N1CCc2ccccc2C1,0,0.14687169,18122 -220246,CSc1ncccc1C(=O)Nc1cc(C)ccn1,0,0.19772717,14290 -220247,Cc1ccc(C(=O)C(C)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.26199326,10400 -220249,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl,0,0.3979167,5650 -220255,CNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.5651427,2538 -220267,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.21757466,12942 -220269,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.12464648,19780 -220286,CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1ccco1,0,0.20869198,13527 -220293,COc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c(OC)c1,0,0.12888663,19466 -220303,CC1(C)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O,0,0.1459131,18193 -220337,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3C(C)C)oc(C)c12,0,0.2966882,8900 -220338,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1,0,0.18958396,14856 -220339,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.13223968,19243 -220361,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1OC,0,0.15139279,17755 -220363,N#CC1(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)CCCCC1,0,0.07434432,22710 -220366,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.20192763,13976 -220390,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1OC(F)F,0,0.18800035,14952 -220393,CSc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.18197064,15393 -220395,COc1ccc(CC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.41608548,5229 -220411,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccs1,0,0.2761533,9747 -220412,CC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.28975502,9194 -220415,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.16139841,16959 -220417,COCCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.090688355,21977 -220444,COc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.061303154,23066 -220453,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC(O)c1ccccc1,0,0.48599273,3751 -220460,COc1cccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)c1,0,0.22986619,12193 -220465,Cc1ccc(Cl)cc1NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.17879054,15623 -220473,COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1,0,0.12351108,19868 -220484,O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.19405039,14525 -220486,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)CC1,0,0.13614555,18978 -220495,COc1cccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)c1,0,0.6094237,1949 -220523,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccccc3nc21,0,0.60520476,2013 -220526,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1,0,0.06700465,22929 -220536,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1,0,0.86807877,151 -220537,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O,0,0.12329508,19882 -220546,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.11386125,20520 -220562,O=C(COC(=O)/C=C/c1cccs1)NC1CCCCC1,0,0.13378696,19139 -220563,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.059019085,23105 -220566,Cc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)c(C)o1,0,0.16806899,16460 -220574,CCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.22098243,12702 -220576,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cnccn1,0,0.1290995,19452 -220587,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.11318171,20567 -220594,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)NC1CCCCC1C,0,0.18501793,15170 -220597,CCCCc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccccc2OC)c1=O,0,0.5192551,3225 -220604,CCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.26693282,10174 -220616,COc1cc(NC(=O)COC(=O)CCOc2ccc(C)cc2)cc(OC)c1,0,0.11134009,20690 -220624,CCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,1,0.2059971,13703 -220627,CCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.2933298,9038 -220633,O=C(COc1ccc(Br)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.14779185,18057 -220652,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccccc1,0,0.10279958,21281 -220663,CCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.110208884,20781 -220664,O=C(NC1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.21446498,13167 -220701,CCN(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.09476283,21767 -220703,COc1cc2c(cc1OC)CN(C(=O)CNC(=O)c1ccc(OC(F)F)cc1)CC2,0,0.21932933,12813 -220717,N#CC1(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CCCCC1,0,0.15237424,17676 -220726,CCN(CC)CCNC(=O)c1ccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.19135028,14728 -220732,CSc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.30673245,8513 -220767,CCOc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.109581746,20834 -220785,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1,0,0.10557324,21099 -220787,CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)s1,0,0.16996217,16312 -220789,O=C(CCCCCBr)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.107614696,20966 -220828,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.20259602,13933 -220834,COc1ccc(NC(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1Cl,0,0.23913348,11668 -220845,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.14179188,18504 -220867,CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23981313,11625 -220869,NC(=O)c1ccccc1NC(=O)CN1CCCCCC1,0,0.12172526,19989 -220896,Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.13897014,18745 -220924,C/C(=N\NC(=O)c1ccc(O)cc1O)c1cccnc1,0,0.2549514,10772 -220940,CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1,0,0.04597795,23277 -220963,Cc1cnc(C(=O)OCC(=O)N=c2sccn2Cc2ccccc2Cl)cn1,0,0.22508503,12458 -220964,CSc1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.16525859,16681 -220968,Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.18960278,14851 -220972,COc1ccc(NC(=O)CSCC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.10916839,20867 -220980,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1,0,0.14123091,18550 -220985,COCCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07642443,22642 -220988,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.12874956,19473 -220989,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.13717568,18897 -220995,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(O)c4ccccc4)ccc23)cc1,0,0.45219406,4380 -220997,O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.17972706,15548 -221001,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl)C1CC1,0,0.27628228,9741 -221020,CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.17606527,15835 -221024,CCc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.16701572,16537 -221031,Cc1c(C)c2c(OCC(=O)N3CCC(C(=O)NCC(C)C)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.07445799,22703 -221062,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.13291828,19199 -221070,Cc1cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.3210634,7971 -221074,Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.098773204,21537 -221083,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.15152347,17748 -221086,CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.1440058,18331 -221091,Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)o3)nnc2c2ccccc12,0,0.20137154,14017 -221094,COc1ccc(CN2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.21895324,12845 -221098,Cc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c(Cl)cc12,0,0.31354886,8271 -221113,CN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.40312666,5513 -221119,Cc1c(OCC(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3,0,0.08633023,22195 -221126,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Br)c1,0,0.3070426,8502 -221163,Cc1cc(Cl)ccc1OCCCC(=O)NCCc1nnc2ccccn12,0,0.243615,11393 -221165,CCOc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,0,0.27007103,10047 -221180,Cc1c(OC(C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.18593523,15096 -221184,CC(=O)c1cccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1,0,0.28069246,9540 -221213,COc1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.0916223,21918 -221218,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c(OC)c1,0,0.16172478,16945 -221222,COc1ccccc1NC(=O)C(C)n1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.47549,3960 -221235,Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(F)cc2)s1,0,0.1522426,17690 -221243,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1,0,0.082853235,22374 -221248,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1,0,0.07934559,22528 -221252,COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1,0,0.16142975,16956 -221255,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.13326703,19172 -221267,COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1,0,0.517116,3251 -221272,COc1cccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)c1,0,0.14157227,18523 -221274,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.23722164,11791 -221276,CC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1,1,0.88903546,87 -221282,CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.09670617,21645 -221292,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1C,1,0.92457014,37 -221296,CCCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.075594634,22673 -221300,COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc(Cl)c1OC,0,0.36374226,6592 -221309,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(F)cc2)C(=O)[C@]31C,0,0.37997702,6128 -221338,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1Cl,0,0.121396825,20021 -221339,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.18128453,15440 -221340,COc1cccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)c1,0,0.3732304,6326 -221346,COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)CC2,0,0.78213346,486 -221348,Cc1cccc(C(=O)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c1,0,0.25502837,10763 -221357,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.23572564,11876 -221359,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CC1)OCCO2,0,0.26863906,10110 -221363,COc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O,0,0.47704005,3926 -221366,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCN(Cc2ccccc2)CC1,0,0.21328695,13255 -221378,Cc1cc(OCC(=O)NCCc2ccc(Cl)cc2)c2c(C)cc(=O)oc2c1,0,0.34551516,7154 -221383,Cc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.09115456,21951 -221384,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccccc1,0,0.10209205,21333 -221389,COc1ccc2[nH]c(C(=O)N3CCc4ccccc4C3)c(C)c2c1,0,0.5515916,2748 -221400,C=CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.21414214,13193 -221403,Cc1c(Cl)cccc1NC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.6330678,1695 -221411,CN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1,0,0.5841775,2276 -221430,COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1)CCCS3,0,0.7327392,804 -221433,COc1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC,0,0.7007076,1071 -221439,COc1ccc(N2C(=NC(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.17609671,15833 -221446,C/C(=N\NC(=O)CNC(=O)c1ccc(Br)cc1)c1ccco1,0,0.17727178,15755 -221470,NC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCCC2,0,0.16249198,16881 -221475,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.16308133,16841 -221482,Cc1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1C,0,0.16749217,16503 -221483,O=C(NCc1ccccc1Cl)C1CCC(=O)N(C2CCCC2)C1,0,0.098093346,21574 -221495,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccc(Cl)s3)C2)CC1,0,0.32765606,7743 -221514,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.35902193,6738 -221525,CCCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21,0,0.5763165,2386 -221549,COc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.13637303,18957 -221572,O=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(F)cc1,0,0.14576796,18207 -221573,C=CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2610658,10445 -221591,Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,1,0.6477264,1547 -221600,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)C1CCCCC1,0,0.39394403,5768 -221614,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1,0,0.15352204,17573 -221635,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.56967986,2483 -221639,O=C(O)c1cc(S(=O)(=O)NCCN2CCNC2=O)ccc1O,0,0.081694044,22420 -221666,O=C(c1cc2ccccc2s1)N1CCN(c2ccccn2)CC1,0,0.19445924,14501 -221673,Cn1cnc(S(=O)(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1,0,0.24348049,11403 -221685,Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.2628596,10361 -221696,CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1,0,0.09844933,21551 -221702,CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)cc1,0,0.7094854,991 -221719,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)c(OC)c1,0,0.27494693,9809 -221726,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccco3)nnn2-c2nonc2N)cc1,0,0.41444343,5266 -221729,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,0,0.401034,5565 -221734,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.071756795,22791 -221745,COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.62037283,1840 -221746,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)CCCCCBr)CC1,0,0.15860869,17166 -221755,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.16493663,16703 -221761,COc1ccc(-c2cc(CC3(C(=O)O)CCN(C(=O)OC(C)(C)C)CC3)on2)c(OC)c1,0,0.23024666,12180 -221764,COc1cc(OC)cc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1,0,0.14434484,18303 -221771,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCOCC1,0,0.08935146,22050 -221778,COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)cs2)c(C(=O)O)cc1OC,0,0.19876201,14209 -221787,O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Br)cc2)o1,0,0.36891764,6448 -221789,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.13024688,19380 -221803,CCC(C)Sc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C,0,0.19623953,14391 -221817,COC(=O)c1ccsc1NC(=O)c1ccco1,0,0.2053968,13747 -221863,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2,0,0.29788828,8856 -221868,CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1,0,0.16328062,16826 -221905,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0,0.1364833,18948 -221910,O=c1ccc2cc3ccoc3cc2o1,0,0.34137273,7285 -221921,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,0,0.29070053,9150 -221936,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.27852184,9633 -221938,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,0,0.30246714,8674 -221946,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C)CC1,0,0.24077338,11562 -221950,c1ccc(NC2=NCCN2CCC2CCCCC2)cc1,0,0.25270692,10903 -222011,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12,1,0.95704365,12 -222021,COc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc(OC)c1OC,0,0.3574471,6796 -222026,CCc1ccccc1NC1=NCC(=O)N1Cc1ccc(OC)cc1,0,0.2945185,8982 -222034,CC(C)c1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N,0,0.5697368,2480 -222050,CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1,0,0.2568784,10661 -222053,Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.36923113,6440 -222061,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1,0,0.10573051,21090 -222065,Cc1cc(C(=O)N(C)C2CCCCC2)no1,0,0.17899123,15608 -222076,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.5768272,2376 -222085,O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1,0,0.31502327,8213 -222086,Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.27231872,9942 -222089,O=C(NCc1ccccc1Cl)c1cc(C(=O)C2CC2)c[nH]1,0,0.13007846,19385 -222104,O=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12,0,0.3341468,7526 -222105,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,0,0.28348535,9435 -222106,O=C(O)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.10920127,20862 -222124,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.30917704,8422 -222129,COCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2306189,12162 -222130,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC2)cc1,0,0.08410779,22315 -222138,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c(=O)[nH]c1=O,0,0.25948107,10530 -222144,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.60599685,2001 -222153,CN(C)c1ccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)cc1,0,0.1932477,14584 -222158,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.11581928,20400 -222168,CC(CCN1C(Nc2ccccc2)=NC[C@@H]1C)c1ccccc1,0,0.32039785,7998 -222172,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccccc2)c1,0,0.13807575,18818 -222186,O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1,0,0.17480098,15918 -222204,Cc1ccsc1CNS(=O)(=O)c1ccc(F)cc1,0,0.21454486,13164 -222211,OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.41328323,5294 -222224,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1,0,0.11504111,20456 -222227,Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3O)cc1,0,0.28251058,9470 -222243,COc1ccc(OCC(O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.20599973,13702 -222277,C=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.17841092,15645 -222313,CCN(CC)CCOc1ccccc1OC,0,0.24067661,11568 -222337,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0,0.121889785,19974 -222338,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0,0.18053119,15493 -222363,CC(C)NC(C)Cc1ccc(I)cc1,0,0.29384592,9010 -222365,CN=C(N)NCCCC(N)C(=O)O,0,0.109306514,20855 -222369,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,0,0.081488624,22426 -222373,C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21,0,0.32260305,7918 -222387,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3OC4(C)CC[C@@H]1C32OO4,0,0.25895202,10564 -222389,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,0,0.27268785,9923 -222420,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0,0.08593303,22223 -222460,CCCN[C@H]1CCc2nc(N)sc2C1,0,0.22019258,12754 -222465,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,0.4185258,5163 -222478,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,0,0.18470596,15190 -222479,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,0,0.2911916,9124 -222485,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,0,0.25172034,10968 -222490,NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC1=O,0,0.29139575,9117 -222555,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,0,0.4641861,4162 -222557,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)[O-],0,0.27754015,9681 -222569,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS,0,0.12998973,19391 -222582,O=C(O)C1(C(=O)O)CCC1,0,0.15054394,17833 -222631,CCCOC(=O)c1ccccc1O,0,0.23330712,12007 -222636,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,1,0.7020483,1054 -222651,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,0,0.20166932,13992 -222656,CCCC[C@H](O)c1ccccc1,0,0.30093583,8731 -222659,CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC,0,0.47477135,3967 -222661,Cn1sc(Cl)cc1=O,0,0.2705532,10019 -222676,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,0,0.88253975,112 -222682,CC(C)c1ncc([N+](=O)[O-])n1C,0,0.31049392,8384 -222713,Oc1ccc([Hg]Cl)cc1,1,0.27304432,9901 -222719,O=C(O)CO,0,0.13526694,19033 -222731,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.5637661,2565 -222746,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,0,0.36465624,6574 -222747,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0,0.47241962,4004 -222785,CC(C)(C)OC(=O)[C@H](CCCC[NH3+])NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+],0,0.09491924,21758 -222787,CCC(C)Sc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC,1,0.8834922,108 -222810,CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.5753343,2399 -222814,Cc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.582115,2308 -222816,CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.45766798,4280 -222835,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OC)cc1,0,0.29397944,9005 -222851,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1C(F)(F)F)CS(=O)(=O)C2,0,0.32242492,7928 -222866,CN1CCc2c(OCC(=O)NC3CCCCC3)cccc2C1=O,0,0.10522194,21130 -222868,COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.3559866,6841 -222880,COc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1OC,0,0.1609202,16995 -222888,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC(C)OC(C)C1,0,0.26683143,10182 -222901,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.27015817,10043 -222907,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1,0,0.40275365,5527 -222921,CCCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.1655892,16659 -222963,CCOC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1,0,0.3809952,6103 -222971,COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.52097034,3204 -222978,CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.23194247,12077 -222985,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1,0,0.18323575,15295 -222994,COc1cccc2sc(=NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n(C)c12,0,0.46179917,4197 -223017,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCCC1,0,0.1463496,18160 -223019,Cc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1,0,0.27359566,9864 -223023,CC(C)(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.090402946,21993 -223053,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NCC3CCCO3)o2)cc1,0,0.09015629,22005 -223105,CCN1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)OC)C1,0,0.42513922,5010 -223144,COCCn1ccc2c(OCC(=O)NCc3ccccc3)cccc2c1=O,0,0.42714778,4961 -223149,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccc(F)cc1,0,0.28668967,9308 -223154,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,0,0.16340032,16820 -223169,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1F,0,0.36869437,6456 -223180,Cc1ccn2c(=O)c(NC(=O)COc3ccccc3)c(C)nc2c1,0,0.21328707,13254 -223183,COCCn1c(SCC(=O)N2CCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.19059119,14776 -223185,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NC1CCCCC1,0,0.080214284,22492 -223187,C=CCn1c(SCC(=O)N2CCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.2496389,11088 -223190,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1ccc(F)cc1,0,0.06674673,22935 -223208,CCN1CCN(C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.102925524,21267 -223217,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1Cl,0,0.44397062,4565 -223224,COc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.64972526,1521 -223243,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1,0,0.59561855,2133 -223249,CCCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16509499,16689 -223252,Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(c1=O)SCC2,0,0.20804006,13563 -223254,COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1,0,0.20670795,13652 -223272,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cc(F)ccc1F,0,0.6367312,1657 -223279,COCCn1ccc2c(OCC(=O)NCCc3ccccc3)cccc2c1=O,0,0.32815835,7728 -223282,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1,0,0.40793034,5413 -223283,O=C(c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)N1CCN(c2ccccc2)CC1,0,0.335482,7486 -223303,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1F,0,0.19974622,14140 -223304,COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1C,0,0.45103186,4402 -223307,Cc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1,0,0.28081518,9533 -223337,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)c1,0,0.1230321,19903 -223346,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)c1,0,0.08690979,22172 -223384,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cc(F)ccc1F,0,0.7339395,798 -223394,COc1ccc(OC)c(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1,0,0.31970227,8022 -223397,Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)cc1,0,0.5826365,2298 -223410,COc1ccc(C)cc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.08509708,22258 -223420,CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.109864615,20807 -223424,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1OC,0,0.07253715,22771 -223437,CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2)nn1,0,0.5432295,2852 -223440,CCOCCn1ccc2c(OCC(=O)Nc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.133848,19134 -223457,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1,0,0.48267996,3819 -223460,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,0,0.5053545,3423 -223467,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1,0,0.3565325,6825 -223475,Cc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C,0,0.57497597,2407 -223479,Cc1nc2c(C)cccn2c(=O)c1NC(=O)COc1ccccc1,0,0.22164212,12657 -223502,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCN3CCOCC3)s2)CC1=O,0,0.10646176,21042 -223515,CCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.2340503,11964 -223534,COc1ccc(F)cc1S(=O)(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.72329575,879 -223535,COCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.36214557,6645 -223559,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1ccccc1,0,0.09426445,21788 -223561,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1ccccc1,0,0.16745123,16506 -223573,CC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C,1,0.56402373,2563 -223583,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccc(F)cc1,0,0.08107934,22446 -223585,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)cc1,0,0.28907177,9222 -223628,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.18652615,15053 -223643,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CCCC1,0,0.094358,21782 -223670,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)no1,0,0.15357175,17568 -223672,COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)[nH]c2=O)cc1,0,0.35471168,6889 -223680,Nn1c(SCC(=O)Nc2ccccc2)nnc(Cc2ccccc2)c1=O,0,0.12693629,19619 -223685,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,0,0.27136517,9979 -223688,COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.39077637,5837 -223693,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.028823903,23344 -223700,CC1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)CC(C)O1,0,0.0843276,22304 -223703,NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.03371852,23338 -223726,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)N1CCc2ccccc21,0,0.31069565,8376 -223737,Cc1cc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc3c(c2)OCO3)c(C)c1,0,0.25246325,10922 -223740,COc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1,0,0.16661316,16563 -223748,Cc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1C,0,0.15084793,17802 -223760,Cc1ccccc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.109733604,20818 -223787,O=C(NCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.110165566,20784 -223788,Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.14411889,18321 -223802,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1cccc2ccccc12,0,0.4091228,5377 -223808,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1,0,0.13389611,19128 -223810,O=C(CSc1nccn(-c2ccc(F)c(F)c2)c1=O)NC1CCCC1,0,0.070470415,22834 -223812,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1cccc(F)c1,0,0.25068912,11034 -223821,CCc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,1,0.11964121,20143 -223824,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1,0,0.051794037,23207 -223829,COc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1,0,0.10240201,21307 -223846,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.20479736,13796 -223852,O=C(C1COc2ccccc2O1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.6650779,1375 -223853,CCOc1cccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12,0,0.772513,546 -223872,Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nncc1=O,0,0.23987947,11617 -223887,CC(C)CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.14126097,18547 -223888,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.06629617,22947 -223898,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccc(F)cc1,0,0.21910957,12835 -223914,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccccc1F,0,0.19170995,14705 -223930,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,0,0.20825534,13554 -223940,COCCCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.21442829,13171 -223960,O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccccc1F,0,0.16219069,16905 -223962,Cc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.14555643,18218 -223964,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cnc2s1,0,0.21866125,12862 -223975,O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccc([N+](=O)[O-])cc1,0,0.26113555,10440 -223978,O=C1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21,0,0.25135595,10988 -223979,O=C1CC2(CCN(C(=O)COc3ccc(F)cc3)CC2)Oc2ccccc21,0,0.15677524,17313 -223985,O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17306735,16064 -223991,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCCc3ccccc3)CC2)cc1,0,0.17026158,16293 -223994,O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.14926952,17930 -224008,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(Cl)cc2)cc1OC,0,0.19945507,14156 -224012,CC(=O)c1ccc(S(=O)(=O)NCCc2cn3ccc(C)cc3n2)cc1,0,0.2424502,11469 -224019,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.07852092,22567 -224031,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.18235354,15372 -224035,COc1ccc(N2CC(C(=O)Nc3c(C(N)=O)oc4ccccc34)CC2=O)cc1,0,0.18114409,15450 -224047,Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1,0,0.29707766,8885 -224050,COc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1,0,0.18773244,14969 -224059,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CCOC)CC1,0,0.19621082,14392 -224074,CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.17468745,15932 -224079,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)c(F)c1,0,0.06783572,22906 -224096,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.24249059,11467 -224107,O=C1CC2(CCN(C(=O)c3ccc(Br)cc3)CC2)Oc2ccccc21,0,0.21884131,12854 -224146,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.09891637,21526 -224156,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.09239536,21883 -224158,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F,0,0.20396823,13853 -224174,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c(C)c1,0,0.20707539,13624 -224175,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1,0,0.17412107,15979 -224178,Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.21511087,13117 -224182,Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1,0,0.19609389,14402 -224199,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2,0,0.21235499,13310 -224212,CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1)c1nc2c(OC)ccc(OC)c2s1,0,0.76366484,606 -224245,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1,0,0.12095901,20056 -224252,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccc(F)cc1,0,0.10623965,21065 -224258,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1,0,0.14640714,18155 -224263,O=C(CSc1nc(=O)n2ccccc2n1)Nc1ccc2c(c1)OCO2,0,0.2003696,14096 -224285,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1,0,0.1877639,14967 -224295,NC(=O)c1oc2ccccc2c1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.1657256,16645 -224305,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2,0,0.24367122,11387 -224312,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCc3ccccn3)s2)CC1=O,0,0.15784155,17232 -224314,Cc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1,0,0.10577112,21084 -224323,Cc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.21669167,13010 -224338,CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(C)cc2s1,0,0.26869166,10107 -224348,Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1,0,0.3471641,7111 -224350,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCN2CCOCC2)c(C)c1,0,0.15657805,17331 -224368,O=C(NCCc1ccco1)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.30449018,8593 -224372,COc1ccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)cc1OC,0,0.2581948,10594 -224384,Cc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1C,0,0.18819542,14941 -224386,O=C(CSc1nc(=O)n2ccccc2n1)N1CCN(c2ccccc2)CC1,0,0.1600041,17061 -224390,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc(F)cc1,0,0.21342883,13242 -224391,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(F)cc1,0,0.18072544,15484 -224399,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1,0,0.20750967,13597 -224402,COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC,0,0.13524958,19036 -224409,O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1,0,0.06375832,23019 -224430,CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.18744385,14993 -224447,COCCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2,0,0.13703623,18913 -224479,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12,1,0.83913386,239 -224500,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1,0,0.6078179,1973 -224508,CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.115735054,20403 -224515,CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.06986787,22852 -224517,COc1ccc(OC)c(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)c1,0,0.17414384,15973 -224520,Cc1ccc(N2CC(NC(=O)C(=O)c3c[nH]c4ccccc34)CC2=O)cc1C,0,0.2768328,9712 -224526,O=C(CSc1nc(=O)n2ccccc2n1)NCCc1ccccc1,0,0.14506969,18257 -224538,CCOc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.08072535,22466 -224543,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccccc1F,0,0.09246796,21876 -224557,O=C(NCCS(=O)(=O)NCCCc1ccccc1)c1ccccc1,0,0.13863476,18777 -224563,COc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2,0,0.15333474,17586 -224579,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1OC,0,0.13274226,19211 -224606,CN(C(=O)c1ccc2c(c1)OCO2)C1(C)CCS(=O)(=O)C1,0,0.12287435,19911 -224617,COc1ccc(/C=C/C(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.33892205,7360 -224632,O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(-c2cccs2)o1,0,0.19655207,14370 -224635,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CCCCC2)CC1,0,0.17706056,15766 -224640,COc1ccc(-n2nnnc2CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.39990106,5606 -224653,CCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC,0,0.32623717,7792 -224656,CC(C(=O)Nc1ccccn1)N1C(=O)c2ccccc2S1(=O)=O,0,0.11319229,20565 -224657,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.095856,21698 -224668,CC1CCCCC1NS(=O)(=O)CCNC(=O)c1ccccc1,0,0.12806493,19526 -224680,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.31507286,8209 -224707,CC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1,0,0.22453977,12486 -224708,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1Cl,0,0.13805403,18821 -224716,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.24367422,11386 -224718,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccco1,0,0.17095298,16232 -224737,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cc(C)ccc4n3)C(c3ccc(C)cc3)C2)cc1,0,0.6241536,1799 -224747,Cc1ccc2nc(SCC(=O)N3CCC(C)CC3)nc(=O)n2c1,0,0.0939622,21809 -224750,O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1,0,0.20131528,14020 -224764,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nnc(CC)s3)n12,0,0.21647154,13029 -224786,CC(C(=O)Nc1nccs1)N1C(=O)c2ccccc2S1(=O)=O,0,0.14087626,18576 -224794,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccccc2)cc1,0,0.15278752,17635 -224803,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c(OC)c1,0,0.15708354,17283 -224832,CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.56211245,2588 -224845,Cc1ccc2nc(SCC(=O)NCc3ccccc3Cl)nc(=O)n2c1,0,0.2479178,11170 -224862,Cc1ccc2nc(SCC(=O)NCc3ccco3)nc(=O)n2c1,0,0.21587627,13067 -224863,Cc1ccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc2c1,0,0.12481416,19769 -224873,CC(=O)Nc1ccc(S(=O)(=O)NCc2nnnn2-c2ccc(Cl)cc2)cc1,0,0.27674446,9716 -224878,COc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.34333247,7224 -224888,O=C(CSc1ccc(-c2ccccc2)nn1)NC1CCCCC1,0,0.17632362,15818 -224894,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1,0,0.16540441,16670 -224895,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccccc1,0,0.07048371,22833 -224897,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)cc1C,0,0.22893667,12239 -224904,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccon1,0,0.11901976,20194 -224909,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1,0,0.1429695,18420 -224917,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.18453607,15204 -224918,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.21464205,13156 -224930,COc1ccc(S(=O)(=O)NCC(c2ccc(C)cc2)N2CCN(C)CC2)cc1OC,0,0.15454096,17492 -224946,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.19661734,14364 -224952,O=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)NCC1CCCO1,0,0.12125019,20039 -224953,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1,0,0.24442884,11354 -224955,Cc1ccn2c(=O)nc(SCC(=O)NC3CCCC3)nc2c1,0,0.1149174,20470 -224958,Cc1ccc2nc(SCC(=O)N3CC(C)OC(C)C3)nc(=O)n2c1,0,0.14058715,18597 -224969,Cc1cccn2c(=O)nc(SCC(=O)N3CCC(C)CC3)nc12,0,0.09823447,21565 -224970,Cc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C)c1,0,0.33395788,7532 -224982,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1OC,0,0.20188127,13981 -224986,COc1ccc(N2CCN(C(CNC(=O)COc3ccccc3)c3ccco3)CC2)cc1,0,0.48822457,3711 -224987,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(F)cc1,0,0.23222217,12063 -224997,O=C(NNc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccco1,0,0.5555813,2687 -225008,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1ccc2c(c1)OCO2,0,0.0861808,22203 -225015,CSc1cccc2sc(NC(=O)C3=COCCO3)nc12,0,0.48895115,3696 -225027,NC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12235512,19944 -225033,CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11569821,20405 -225057,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.2710041,9999 -225062,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1,0,0.43762556,4725 -225073,COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.13781624,18845 -225082,Cn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.059532814,23096 -225091,CC(C)(NC(=O)c1ccccc1)c1nc2ccccc2s1,0,0.4003794,5584 -225100,CC1([N+](=O)[O-])CN(Cc2ccccc2)CN(Cc2ccccc2)C1,0,0.5103275,3350 -225104,Cc1ccc(S(=O)(=O)Nc2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3784057,6175 -225106,O=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(Cl)cc1,0,0.81109846,347 -225110,O=C(O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.7732746,542 -225122,CC1(C)CC(=O)C=C(NC2CCCCC2)C1,0,0.15275346,17638 -225130,COc1cc(C(=O)/C=C/c2cccnc2)c([N+](=O)[O-])cc1OC,1,0.8997318,64 -225139,O=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc2c1=O,0,0.34516367,7163 -225150,Oc1ccc[nH+]c1SCc1ccccc1,0,0.3152811,8204 -225159,N#CC(c1ccccc1)c1cnccn1,0,0.2521088,10944 -225164,Cc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2906747,9153 -225165,O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.21917513,12827 -225176,COc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC,0,0.20512478,13774 -225192,Cc1cc(C)n(C(C)Sc2ccccc2)n1,0,0.24746576,11198 -225214,Cc1ccc(C(O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.6378391,1649 -225216,O=C(Cc1ccccc1)Nc1ncccn1,0,0.16230693,16896 -225236,CC(C)(Cc1ccccc1)/[N+]([O-])=C\c1ccccc1,0,0.42816138,4938 -225266,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.18536203,15138 -225285,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cc(C(C)=O)cs3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.33176765,7591 -225310,CCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1,0,0.13945635,18697 -225315,CC1C(=O)N2CCCc3cc(NC(=O)COc4ccc(Cl)cc4)cc1c32,0,0.2953453,8952 -225317,O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.19989674,14129 -225328,CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.24080558,11558 -225330,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4F)cc1c32,0,0.33379224,7541 -225340,CC1C(=O)N2CCCc3cc(NC(=O)c4ccco4)cc1c32,0,0.32326576,7897 -225350,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.22677018,12367 -225359,COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC,0,0.34391543,7200 -225375,NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1,0,0.11488958,20472 -225400,CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.27822444,9648 -225404,COc1ccc(CC(=O)NCC(=O)N/N=C/c2sccc2C)cc1,0,0.26576027,10233 -225425,CCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.08776993,22131 -225431,CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.6166965,1872 -225446,Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.30334446,8636 -225448,CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.2286111,12259 -225463,O=C(Nc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.18530741,15143 -225472,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)c2C(N)=O)C1,1,0.78619736,470 -225483,CCOc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccccc3)n(CC)c12,0,0.5298357,3057 -225487,Cc1cccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.09545202,21720 -225498,CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.21605228,13061 -225507,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.1965231,14372 -225529,Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nncc1=O,0,0.13543087,19022 -225531,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.09424875,21791 -225555,O=C(COc1ccc(Cl)cc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.16132474,16966 -225585,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1,0,0.16148575,16954 -225588,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1,0,0.30999082,8400 -225591,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1,0,0.107101984,20996 -225595,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)cc1,0,0.44714004,4492 -225601,Nc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.049356077,23241 -225606,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.23208494,12074 -225612,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc(F)cc1,0,0.113712214,20531 -225618,COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.30467612,8588 -225626,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.11979632,20131 -225628,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.13843836,18787 -225638,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccccc2)cc1,0,0.17193206,16160 -225640,Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C,0,0.15639114,17353 -225643,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1,0,0.16978951,16323 -225657,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,0,0.06465003,22997 -225671,O=C(NCC(c1ccco1)N1CCc2ccccc21)C(=O)Nc1ccccc1,0,0.48796028,3721 -225674,CCOc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.64160776,1613 -225691,COc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1,0,0.21428807,13183 -225705,Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1,0,0.5882342,2220 -225707,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12,0,0.5237602,3157 -225713,O=C(Cc1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.24345392,11406 -225719,COc1cccc(C(=O)NCCS(=O)(=O)NCCCc2ccccc2)c1,0,0.15194274,17711 -225736,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.14867748,17975 -225739,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccs3)CC2)cc1,0,0.17676395,15787 -225740,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1F,0,0.14056939,18598 -225741,O=C(COc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.14399903,18332 -225743,O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.20455688,13816 -225746,COc1ccc(-n2nnnc2CNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.441944,4614 -225757,Cc1ccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.15083905,17803 -225777,Cn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.248674,11125 -225799,CCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O,0,0.35193044,6965 -225805,CNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.09931039,21505 -225808,Cc1cccn2c(=O)c(C(=O)NCCCN3CC(C)CC(C)C3)c(O)nc12,0,0.23082061,12149 -225817,Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)nn12,0,0.42796323,4944 -225823,COc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.21211451,13330 -225866,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C,0,0.1862629,15072 -225873,COc1cccc(C(=O)NCCS(=O)(=O)N(C)Cc2ccccc2)c1,0,0.13570601,19005 -225876,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.3299704,7656 -225878,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.48264104,3821 -225885,CCC(C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC,0,0.1313057,19304 -225909,Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.9847869,1 -225914,O=C(O)CCCc1ccc2c(c1)CCc1ccccc1-2,0,0.39337343,5780 -225921,S=C(Cc1ccccc1)NCCc1ccccc1,0,0.3088436,8439 -225923,COc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br,0,0.46474624,4152 -225936,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CC(C)(C)NC2(C)C,0,0.58691126,2237 -225940,O=C(Nc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O,0,0.21636286,13037 -225942,CC(=O)N(CCCNC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.14079684,18584 -225950,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2cccs2)o1,0,0.33614647,7461 -225955,Cc1c(C)n2c(SCC(=O)Nc3cccc4ccccc34)nnc2[nH]c1=O,0,0.27316627,9895 -225993,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCCC1,0,0.22423461,12506 -226011,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.14726485,18095 -226031,CN(C)N1C(=O)CC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.21183075,13342 -226032,O=C(NN=C1CCCCC1)Nc1ccccc1Cl,0,0.23161408,12095 -226035,CC(=O)N1C(=O)/C(=N\N(C)c2ccccc2)c2ccccc21,0,0.3421886,7261 -226057,COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.14138778,18539 -226071,Cc1cccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c1,0,0.58715767,2233 -226072,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1c(F)cccc1F,0,0.026603842,23346 -226076,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.13142087,19299 -226095,O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1,0,0.16831546,16441 -226099,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.2363095,11839 -226102,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(F)cc1F,0,0.40381792,5491 -226132,COc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.6246849,1793 -226143,Cc1ccc(S(=O)(=O)N(Cc2cccc(C)c2)C(=O)N2CCN(C)CC2)cc1,0,0.15991308,17070 -226160,Cc1ccccc1OCC(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,0,0.20385423,13865 -226164,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CS(=O)(=O)C2,0,0.29979187,8778 -226170,O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.196922,14343 -226173,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1,0,0.19507274,14460 -226183,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.15412758,17523 -226185,O=C1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)Oc2ccccc21,0,0.2519728,10953 -226188,Cc1ccc(C)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c1,0,0.15146482,17752 -226219,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cccc(F)c1,0,0.24226315,11477 -226227,O=C(CC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.20597559,13706 -226245,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,0,0.2659395,10222 -226247,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.11542314,20424 -226248,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1,0,0.09240706,21882 -226256,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(OC)c1,0,0.13425146,19103 -226257,O=S(=O)(c1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.17922035,15588 -226267,CN(C(=O)C1CCCO1)C1CCS(=O)(=O)C1,0,0.13195823,19257 -226279,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2)c2ccccc21,0,0.07365307,22731 -226290,CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,0,0.12483199,19767 -226296,Cc1ccc(S(=O)(=O)CC(=O)Nc2nccs2)cc1,0,0.17782387,15695 -226297,Cc1ccc2nc(SCC(=O)N3CCCC3)nc(=O)n2c1,0,0.13194783,19259 -226303,CCn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.1951626,14454 -226309,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccc(F)cc1,0,0.055999484,23152 -226310,COc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.18716606,15017 -226315,CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.29219824,9086 -226322,CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1,0,0.25560662,10737 -226324,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCCc1ccccc1,0,0.17363255,16022 -226338,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)Nc1ccccc1,0,0.28668967,9309 -226350,CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C(C)C)C2,0,0.7256599,863 -226374,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)c(OC)c1,0,0.12574111,19702 -226376,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1,0,0.2337405,11986 -226402,Cc1c(C)n2c(SCC(=O)NC3CCCCC3)nnc2[nH]c1=O,0,0.104513176,21172 -226407,Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.20012845,14112 -226419,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.19110563,14740 -226429,CCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18325637,15293 -226437,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccccc1Cl,0,0.6355808,1668 -226441,Cc1ccn2c(=O)c(NC(=O)c3cccc4ccccc34)c(C)nc2c1,0,0.48798984,3719 -226443,CCCCCCSc1cc(-c2nc3ccc(Cl)cn3c2NCCCC)ccc1OC,0,0.87494457,128 -226455,Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1C,1,0.64467555,1574 -226461,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc(F)cc1,0,0.06597215,22962 -226470,O=C(NC1CC(=O)N(c2ccccc2)C1)C(=O)c1c[nH]c2ccccc12,0,0.20441513,13825 -226476,O=C1CC(NS(=O)(=O)c2ccc(F)cc2)CN1c1ccc2c(c1)OCCO2,0,0.22320053,12561 -226479,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.23355833,11993 -226485,Cn1cc(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c1=O,0,0.067017354,22928 -226516,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1F,0,0.3095085,8412 -226531,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1,0,0.7774268,509 -226538,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O,0,0.0933994,21835 -226549,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c(OC)c1,0,0.13363299,19144 -226563,COc1cccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.54819894,2788 -226590,COc1ccccc1N1CC(C(=O)Nc2nnc(SCc3cccnc3)s2)CC1=O,0,0.22017358,12755 -226593,O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)Nc1ccccc1,0,0.2317509,12085 -226604,COc1ccc(C)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.3818936,6081 -226608,CCC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.09749484,21598 -226610,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.19234017,14650 -226620,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1,0,0.43659845,4742 -226621,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.32380167,7881 -226623,COc1cc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc(OC)c1OC,0,0.28623298,9329 -226627,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1,0,0.14186439,18497 -226640,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)c(OC)c1,0,0.116386354,20372 -226646,Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,0,0.26240227,10388 -226652,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.05964042,23094 -226663,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.08688843,22174 -226665,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.09813466,21572 -226697,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1,0,0.38789895,5916 -226703,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C,0,0.27912474,9607 -226708,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.20537573,13751 -226710,Cc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1,0,0.24848403,11138 -226716,O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10885444,20886 -226725,O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1,1,0.68154126,1206 -226727,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)no1,0,0.16028638,17041 -226733,O=C(O)CC1c2ccccc2C=Cc2ccccc21,0,0.34440145,7182 -226738,CCOc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1,0,0.12910578,19451 -226743,Cc1cc(C)nc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.121176235,20044 -226752,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2,0,0.18865794,14917 -226764,Cc1ccn2c(=O)c(C(=O)NC3CCCCC3C)c(O)nc2c1,0,0.23678792,11814 -226766,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(F)cc(F)cc2s1,0,0.48366052,3806 -226771,NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1,0,0.30327302,8643 -226774,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)nc(=O)n2c1,0,0.28876686,9230 -226792,COCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.090114556,22011 -226797,CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.039323196,23318 -226809,Cc1cc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)no1,0,0.20112418,14039 -226840,C[C@@H]1CC(=O)[C@H]2CC(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO,0,0.39554143,5714 -226859,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccccc1,0,0.037025366,23324 -226875,CCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.08643272,22191 -226877,CCOc1ccc(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09278099,21864 -226882,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.25071362,11033 -226886,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(N)=O)CC2)C1=O,0,0.04573353,23281 -226898,Cc1cc(=O)oc2cc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)ccc12,0,0.31372693,8262 -226917,CC1CC1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12249433,19934 -226938,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2OC)C1=O,0,0.059237406,23103 -226954,CCOc1ccc(CCNC(=O)COc2cccc(-n3cnnn3)c2)cc1OCC,0,0.17422192,15965 -226958,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-],0,0.064029045,23012 -226982,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.19414677,14522 -226990,Cc1c(C(=O)NCCCN2CCCC2=O)oc2c(Cl)cccc12,0,0.14701158,18111 -226996,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(F)cc3)c2)CC1,0,0.2654601,10246 -227003,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.2913992,9116 -227035,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(F)cc2)cc1,0,0.061116006,23070 -227041,Cc1ccc(OCCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.19899045,14189 -227043,CCOc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)cc1OCC,0,0.090253316,22002 -227074,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)cc2C1=O,0,0.16747807,16505 -227084,CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14029354,18616 -227088,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.070638984,22825 -227090,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15754955,17254 -227094,COc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1,0,0.18250982,15361 -227105,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.17187859,16166 -227110,Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.13438535,19097 -227115,Cc1ccc(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.07825554,22574 -227127,Cc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)c(C)o1,0,0.17448483,15941 -227140,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.06752592,22912 -227180,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.24540938,11288 -227181,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1cc(C)ccc1Cl,0,0.22229868,12623 -227183,COCCN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1406761,18591 -227189,CN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.06358431,23023 -227193,CCN(CC(=O)NCc1cccs1)C(=O)CCC(=O)c1ccc(C)cc1,0,0.091228224,21946 -227201,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.12076273,20070 -227212,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.06634443,22946 -227213,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1C,0,0.14344232,18379 -227221,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.2602794,10490 -227239,CSCCC(NC(=O)c1ccco1)C(=O)N1CCC(C(N)=O)CC1,0,0.058291044,23118 -227240,O=C(CCNC(=O)c1ccc(Br)cc1)OCc1ccccc1Cl,0,0.16045119,17029 -227244,COc1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.3052199,8571 -227250,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.13278398,19206 -227253,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.11363862,20535 -227254,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.048436765,23252 -227263,CCN(C(=O)CSc1nncn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.0801391,22494 -227265,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccc(OC)c1OC,0,0.14809826,18023 -227273,CCCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10947556,20844 -227290,CCC(C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.0967978,21641 -227314,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccccc2Cl)CC1,0,0.13352658,19152 -227315,Cc1ccc(C)c(OCCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.1335075,19154 -227318,CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C1CCS(=O)(=O)C1,0,0.10383695,21215 -227321,O=C(COC(=O)C1CCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0436913,23295 -227328,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(CCc1ccccc1)Cc1ccccc1,0,0.26797536,10133 -227349,CC(C)CN(C(=O)Cn1c(=O)cnc2ccccc21)C1CCS(=O)(=O)C1,0,0.086091526,22214 -227370,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCCCC1,0,0.08397095,22320 -227393,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.1439085,18340 -227397,Cc1cccc(C(C)C)c1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.24376813,11382 -227398,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.14624886,18168 -227404,CCCCC(CC)C(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.24078295,11560 -227406,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccc(Br)cc2)c1,0,0.67010593,1326 -227411,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.48572427,3759 -227414,CCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13857272,18782 -227418,Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1,0,0.07806672,22580 -227434,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.202366,13945 -227438,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccc(C)cc3)c2)CC1,0,0.21533585,13100 -227464,CCCCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08508527,22261 -227467,COc1ccc(COC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.15892845,17145 -227469,Cc1c(C(=O)N2CCOCC2)oc2ccc(Br)cc12,0,0.20782891,13580 -227470,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1,0,0.07735813,22604 -227480,CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1,0,0.20008144,14117 -227486,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1,0,0.047917485,23258 -227493,Nc1nnc(SCC(=O)NCCNC(=O)CSc2nnc(N)s2)s1,0,0.10923968,20858 -227502,N#CC1(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCCCC1,0,0.055137508,23166 -227512,O=C(Nc1ccccc1N1CCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.20425895,13835 -227520,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCOc1ccccc1,0,0.18947704,14864 -227552,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.18319584,15297 -227559,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.22758324,12323 -227572,O=C1COc2ccc(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)cc2N1,0,0.27681288,9714 -227596,CCCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.095461056,21717 -227603,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.07373905,22728 -227630,COc1cc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OC(F)F,0,0.19711863,14332 -227639,CCc1nnc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)s1,0,0.5962292,2126 -227640,Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.13034394,19372 -227649,O=C(COC(=O)c1ccc(Cl)nc1)Nc1nnc(-c2ccccc2)o1,0,0.16499196,16700 -227662,COc1cccc(CC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.1696331,16331 -227681,CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.18419921,15223 -227682,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1,0,0.1201792,20106 -227698,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.16382304,16784 -227699,CC1(C)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2)C1=O,0,0.060827777,23079 -227706,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1oc2ccccc2c1C,0,0.22875732,12248 -227714,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1,0,0.16099013,16991 -227721,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C1=O,0,0.13549526,19016 -227759,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.13279843,19205 -227787,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.10401416,21201 -227802,O=C(CCC(=O)c1cccs1)Nc1ncccc1O,0,0.15007997,17866 -227814,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1=COCCO1,0,0.0426973,23301 -227822,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2O)cc1,0,0.27471012,9820 -227840,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1ccco1,0,0.5200573,3213 -227866,C=CCNc1nc(C(=O)OCC(=O)NCc2ccccc2OC)cs1,0,0.17982087,15536 -227867,O=C(NNC(=O)C1CCC1)c1ccccc1F,0,0.0752695,22685 -227875,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)c1,0,0.17519343,15886 -227877,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCCCC1,0,0.100353934,21439 -227893,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.1682707,16444 -227900,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.20755394,13593 -227908,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.09701489,21627 -227921,CCOC(=O)C1=C(COC(=O)COc2ccccc2OCC)NC(=O)NC1C,0,0.24778645,11181 -227936,COc1cccc(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)c1,0,0.32967198,7669 -227940,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C,0,0.16869889,16404 -227941,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.05281062,23199 -227950,CCCn1c(NC(=O)CSCC(=O)Nc2cc(C)on2)nc2ccccc21,0,0.23471124,11929 -227952,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(C)c1,0,0.10050601,21426 -227974,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(F)cc1,0,0.20414296,13844 -227980,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1,0,0.095199056,21737 -227987,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.33726493,7422 -228021,COc1ccccc1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.12631807,19670 -228065,CC(=O)c1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1,0,0.17664905,15795 -228071,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NCCO,0,0.21547402,13091 -228091,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CC(C)OC(C)C3)c2)c1,0,0.1575116,17257 -228094,CN(C)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.16047181,17026 -228109,O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2c(c1)OCCO2,0,0.34574485,7148 -228111,COCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23918374,11661 -228112,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.1425307,18448 -228113,CCn1c(COC(=O)CNC(=O)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.2168069,13002 -228116,Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)s2)s1,0,0.12423523,19812 -228139,CC(C)Cn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O,0,0.18256181,15353 -228141,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(Cl)cc1Cl,0,0.40619674,5449 -228150,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.24514228,11305 -228153,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.3595015,6722 -228156,CCc1noc(C)c1C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,0,0.5130865,3301 -228160,CC(Sc1nccn1C)C(=O)Nc1ccc(Cl)cn1,0,0.09404505,21803 -228173,COc1ccc2oc(C(=O)OCC(=O)NC(C)(C#N)C3CC3)c(C)c2c1,0,0.2963618,8916 -228180,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)OCCO2,0,0.4402787,4657 -228205,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.14049724,18600 -228208,CC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.29619798,8920 -228211,COc1ccc2oc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.15980524,17080 -228215,CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O,0,0.103345945,21243 -228221,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.16256927,16874 -228228,COc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCO4)o2)cc1,0,0.2690201,10093 -228255,CC(Sc1nnc(N)s1)C(=O)NC1CCCCC1C,0,0.17034556,16286 -228256,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.19184604,14695 -228260,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13138683,19302 -228265,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1,0,0.10681207,21017 -228280,CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.15589976,17388 -228282,COCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13928206,18711 -228287,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.15787603,17226 -228308,Cc1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.18419921,15224 -228311,COc1ccc2oc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)c(C)c2c1,0,0.24482307,11327 -228323,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.31502694,8212 -228331,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CC1,0,0.054722115,23177 -228337,COc1cc(OC)cc(C(=O)NNC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.2996528,8786 -228338,O=C(NNC(=O)c1ccccc1O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1,0,0.19933377,14167 -228350,Cc1c(C(=O)NNC(=O)c2ccncc2)oc2ccc(Br)cc12,0,0.28362367,9432 -228352,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1084943,20913 -228364,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(-n3cnnn3)c2)c1,0,0.1268353,19628 -228377,Cc1cccnc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.2660898,10216 -228390,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccccc1Cl,0,0.43946186,4676 -228393,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1F,0,0.14680311,18127 -228394,Cc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)c(C)c1,0,0.2116831,13358 -228400,CCOC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.17484573,15910 -228405,Cc1cccc(NC(=O)CSCC(=O)N=c2sccn2C)c1,0,0.14110991,18559 -228413,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.12540546,19728 -228444,COc1ccccc1C(=O)NCCC(=O)NNC(=O)C1COc2ccccc2O1,0,0.0809152,22457 -228453,Cc1c(C(=O)OCC(=O)NCc2ccccc2)oc2ccccc12,0,0.27402595,9845 -228457,COc1cccc(CNC(=O)CSCC(=O)Nc2cc(C)on2)c1,0,0.10339083,21241 -228461,O=C(CNC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2,0,0.10388736,21208 -228462,COc1ccc(C(=O)Nc2ccc(C)cn2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.50497705,3428 -228481,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.18702137,15026 -228482,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C,1,0.20169249,13989 -228484,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1,0,0.18809094,14949 -228496,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)o3)c2)cc1,0,0.15949179,17110 -228503,CC(CC(=O)NNC(=O)c1ccncc1)c1ccccc1,0,0.06472547,22993 -228510,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1,0,0.17016664,16299 -228536,CCOc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1OCC,0,0.08819106,22112 -228539,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCOc1ccccc1F,0,0.15948293,17111 -228549,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC1,0,0.15011193,17862 -228577,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ccccc2Cl)CC1,0,0.17758533,15720 -228585,CC1CC(C)CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1,0,0.07805146,22581 -228589,CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.12996912,19395 -228591,COc1cccc(COC(=O)CCNC(=O)c2ccc(Br)cc2)c1OC,0,0.13064916,19348 -228592,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.051393814,23214 -228594,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OC(C)C(=O)N3CCOCC3)c2)cc1,0,0.118790835,20210 -228596,CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.13940625,18701 -228597,COc1ccc(CCN2CC(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2=O)cc1OC,0,0.055587362,23156 -228618,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.28601444,9337 -228643,COc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c(OC)c1,0,0.33786824,7404 -228652,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1594587,17113 -228653,CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.15618962,17364 -228703,Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.10842393,20919 -228716,Nc1c(Cl)cc(C(=O)c2c3ccccc3[n+]([O-])n2CCC[NH3+])cc1Cl,0,0.7132982,963 -228720,CC(Sc1nccn1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.09972464,21475 -228724,O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCOCC1,0,0.13960488,18677 -228733,CCCCCN(C(=O)CCC(=O)OCc1cccc(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13619262,18975 -228745,Cc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.08461956,22289 -228764,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.064971104,22984 -228769,Cc1ccc(OCCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.18003576,15523 -228783,COCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11701771,20331 -228785,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(=O)oc2ccccc21,0,0.106931515,21009 -228787,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)COc3ccccc3F)cc2c1O,0,0.41631234,5222 -228817,Cc1ccc(SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c(C)c1,0,0.09329677,21840 -228823,COc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.14173369,18508 -228825,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,1,0.3422865,7258 -228832,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.04932651,23242 -228839,O=C(OC1CCCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.11980067,20128 -228854,CC(OC(=O)CCOc1ccccc1)C(=O)NC1CC1,0,0.093091875,21854 -228860,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCC1,0,0.11165826,20668 -228862,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.10682903,21014 -228878,COCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28353828,9433 -228882,O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.050631832,23225 -228885,COc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)cc1,0,0.39469934,5739 -228909,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.23884155,11691 -228917,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.09398915,21804 -228921,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O,0,0.37898436,6160 -228935,O=C(OCCCOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1,0,0.5100501,3355 -228939,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O,0,0.20850964,13540 -228955,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.12810475,19522 -228958,COc1cccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)c1,0,0.14083956,18582 -228976,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O,0,0.07935047,22527 -228979,CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)=O)cc2)NC(=O)NC1C,0,0.19603929,14407 -229002,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCC(C)C)CC1,0,0.1487544,17970 -229010,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.11561015,20412 -229017,Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5ccc(F)cc5)cs4)CC3)c2c1C,0,0.8567658,180 -229035,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.11044601,20764 -229100,Cc1c(NC(=O)C(C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.06018942,23084 -229102,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1,0,0.044945396,23285 -229103,Cc1noc(C)c1CSCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13850573,18785 -229109,Cc1c(Cl)cccc1NC(=O)C1=COCCO1,0,0.19907202,14184 -229130,CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.034911826,23333 -229133,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.09920449,21514 -229136,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC(C)C3)c(=O)[nH]c1=O,0,0.16251548,16878 -229149,CCOc1ccccc1OCC(=O)OCC(=O)c1c(C)[nH]c2ccccc12,0,0.44371003,4571 -229150,COCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16201892,16918 -229151,O=C(OCc1ccccn1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.069859564,22854 -229172,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1=COCCO1,0,0.19503967,14462 -229181,CCc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.2661833,10209 -229194,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1csc(-c2ccccc2)n1,0,0.283284,9443 -229208,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2ccccc2c1,0,0.17513752,15893 -229222,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.14499941,18260 -229240,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1568434,17307 -229241,CC(Oc1ccccc1F)C(=O)NNC(=O)CC(C)c1ccccc1,0,0.14307252,18412 -229242,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(F)c(F)c1,0,0.06556187,22970 -229243,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCS(=O)(=O)C1,0,0.0758739,22662 -229245,CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.15458538,17485 -229247,COc1cccc(NC(=O)CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1,0,0.3573271,6800 -229248,CCC(C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.090747885,21969 -229269,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.11568479,20406 -229272,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(CC)noc1C,0,0.24539784,11290 -229273,CC(Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)NC1CCCCC1C,0,0.08678887,22180 -229280,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.34901088,7059 -229307,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.057103056,23135 -229335,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Cl,0,0.1685032,16427 -229361,CCCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06554478,22971 -229366,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1,0,0.2129122,13273 -229373,Cc1ccccc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1293196,19437 -229394,O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1,0,0.14841838,17995 -229424,CCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OCC,0,0.25804985,10602 -229437,CC(Oc1ccccc1F)C(=O)NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.08460998,22291 -229453,C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)cc2C1=O,0,0.37624535,6246 -229477,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O,0,0.083834864,22326 -229479,Cc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.055659298,23155 -229498,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.1913627,14727 -229505,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.1281104,19520 -229516,CC1CCCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1,0,0.031902794,23341 -229523,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.21611671,13053 -229535,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.10340747,21239 -229536,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.31001595,8399 -229553,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccncc2)c1,0,0.07981508,22505 -229555,CN(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14533421,18236 -229631,CCOc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CC2)cc1OCC,0,0.13591945,18988 -229643,CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(F)cc2)cc1OCC,0,0.10504438,21138 -229646,COCCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.41838336,5166 -229660,CCC1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.16137621,16961 -229667,CC(NC(=O)CSC(=S)N1CCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.100676864,21416 -229688,Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)oc2c(Cl)cccc12,0,0.4714438,4024 -229692,CC(OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.2583816,10586 -229698,CCCCCN(C(=O)CCC(=O)OCc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14900859,17952 -229707,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.095173836,21741 -229713,COc1ccc(OC)c(CN2CCN(C(=O)CCC(=O)c3cccs3)CC2)c1,0,0.16922116,16360 -229743,Cc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1C,0,0.1704586,16277 -229745,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(OC)c(S(N)(=O)=O)c3)c(C)c2c1,0,0.28771055,9269 -229751,Cc1ccc(C(C)C)cc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16199037,16921 -229778,CC(C)Cn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.13171194,19274 -229779,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.17747882,15734 -229785,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10560771,21098 -229799,CCOc1ccc(CCNC(=O)COC(=O)COc2ccccc2C)cc1OCC,0,0.09545837,21718 -229802,COc1ccccc1C(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.24278185,11441 -229816,CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccccc2)cc1,0,0.14315692,18404 -229817,Cc1ccc(C(=O)NC2CCC(C)CC2)s1,0,0.18266594,15340 -229846,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n(-c2ccccc2)n1,0,0.068971775,22879 -229847,N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1,0,0.10567671,21095 -229858,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl,0,0.05630105,23147 -229862,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.07436936,22707 -229865,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.33958885,7337 -229866,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2C)c(=O)[nH]c1=O,0,0.06376592,23018 -229870,COc1cccc(COC(=O)CSCC(=O)Nc2cccc(C)c2)c1OC,0,0.16992599,16316 -229883,CC(C)Cc1ccc(C(C)NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.18375055,15258 -229890,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.29256213,9072 -229895,Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCOCC1,0,0.14778481,18059 -229912,O=C(COC(=O)c1cccc(Br)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16787758,16474 -229922,COc1ccc2oc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)c(C)c2c1,0,0.24268946,11453 -229931,O=C(COC(=O)/C=C/c1cc(Br)ccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.36285877,6622 -229939,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C1=O)CS2,0,0.28754768,9276 -229942,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Br)o1,0,0.1761223,15831 -229946,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCC(O)CC3)cc2)cc1,0,0.15737984,17262 -229954,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1O,0,0.10374938,21221 -229958,O=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.0833226,22348 -229969,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cnccn1,0,0.21975794,12782 -229982,COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.11721446,20316 -229983,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.3676629,6495 -229994,O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(C(F)(F)F)cc1,0,0.26495084,10268 -229997,CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.12839325,19499 -229998,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1,0,0.05164474,23208 -230020,CCOc1ccccc1N1CC(C(=O)NNC(=O)c2ccc(F)cc2)CC1=O,0,0.100025676,21455 -230034,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1,0,0.11237222,20628 -230044,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.08761231,22138 -230091,COc1cc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)ccc1OC(F)F,0,0.41770652,5186 -230094,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.29084745,9137 -230101,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.06905068,22878 -230110,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.34656262,7130 -230112,CN(CC(=O)NCC(c1ccco1)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.23524716,11899 -230114,CNC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.15441908,17507 -230149,CCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.24673593,11231 -230160,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)cc1OCC,0,0.15938611,17116 -230164,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.4493085,4442 -230177,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)c23)cc1,0,0.6969463,1103 -230182,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1,0,0.07850001,22568 -230194,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3Br)c2cc1C,0,0.3599691,6706 -230205,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1,0,0.103363186,21242 -230214,COc1ccccc1OCCNC(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.059437193,23099 -230215,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC2OC(=O)c3ccccc32)c1,0,0.14808594,18027 -230247,N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1,0,0.18509555,15164 -230258,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.08779995,22128 -230261,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.15492529,17460 -230276,CCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1OCC,0,0.10413405,21191 -230290,CCCc1cc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)sc1C,1,0.21976252,12781 -230291,CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,1,0.20363162,13876 -230302,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.07305995,22753 -230303,Cc1ccc(C(=O)N=c2sccn2C)cc1S(=O)(=O)N1CCOCC1,0,0.2335163,11995 -230309,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.13056499,19357 -230312,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OCC,0,0.16346696,16815 -230313,CCCCCN(C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.05846257,23116 -230314,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC,0,0.23935547,11648 -230320,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.062092014,23043 -230367,CCc1ccccc1NC(=O)CNC(=O)c1ccccc1OCc1c(C)noc1C,0,0.29431006,8991 -230374,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.2427244,11450 -230413,Cc1ccc(SCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.3335706,7550 -230422,CCc1cc(Cn2nc(C(=O)O)cc2-c2ccccc2)on1,0,0.16085729,17000 -230425,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.25567314,10732 -230464,CCCCC1CCC(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1,0,0.16403686,16762 -230472,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1cccc(Cl)c1,0,0.18082988,15471 -230481,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)O)on1,0,0.21731699,12961 -230493,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1,0,0.14805919,18032 -230537,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2cccc(OC)c2OC)CC1,0,0.50460464,3433 -230539,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2Cc2cc(C)no2)cc1,0,0.49044028,3673 -230540,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCCOC)on1,0,0.30836898,8450 -230541,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc(OC(F)(F)F)cc4)cc3-c3ccccc3)C2)cc1,0,0.6593585,1424 -230545,C/C=C/c1ccc(OCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c(OC)c1,0,0.17895353,15612 -230548,CC1CC1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.09215159,21898 -230552,Cc1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1F,0,0.21441081,13172 -230559,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)c1ccccc1,0,0.16776657,16483 -230564,COc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(OC)c1,0,0.23552965,11888 -230573,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21230322,13316 -230577,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13573405,19004 -230584,CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.054902814,23174 -230592,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)c1cccs1,0,0.06619786,22951 -230604,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)c1,0,0.11592856,20395 -230624,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C,0,0.27556258,9783 -230625,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(C)s2)cc1,0,0.10678382,21020 -230628,CC12CCC(=O)N1C(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2,0,0.09878539,21533 -230651,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.1570219,17289 -230656,Cc1ccc(F)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.11187393,20652 -230657,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1,0,0.11239895,20624 -230660,COc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.20050031,14084 -230671,COc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1OC,0,0.16559,16658 -230685,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.20197257,13972 -230713,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.21295951,13269 -230714,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1,0,0.08673092,22183 -230719,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1,0,0.38463464,6017 -230729,CCCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.096181914,21677 -230746,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.07537977,22680 -230748,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(F)cc1,0,0.13934419,18705 -230758,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.09704498,21621 -230762,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O,0,0.09838289,21554 -230774,COc1ccc(CCNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.09512552,21745 -230776,CC(OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.1863438,15064 -230808,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)NC1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08628963,22197 -230810,CC1Cc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1,0,0.13534725,19027 -230814,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2=O)cc1,0,0.06305889,23027 -230825,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.121552154,20009 -230831,CCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.19268717,14632 -230837,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)Cc3ccccc3)nc2n1,0,0.07316803,22748 -230851,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.07852244,22566 -230875,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.2173296,12960 -230880,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3cccc(C)c3)c2)CC1,0,0.25067845,11036 -230883,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CC1CCCC1,0,0.033823725,23337 -230884,Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1,0,0.12792446,19537 -230887,CC1CN(C(=O)c2cc3ccccc3cc2O)CC(C)O1,0,0.2778327,9671 -230895,COCCN(C(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.083269,22353 -230901,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)CC1,0,0.46887913,4072 -230907,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CC1OC(=O)c2ccccc21,0,0.1471007,18104 -230912,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c(=O)[nH]c1=O,0,0.1829013,15323 -230918,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1,0,0.30762762,8481 -230921,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.18331867,15286 -230923,CCOc1ccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.17967717,15557 -230927,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.12860091,19484 -230942,Cc1cc(C)c(NC(=O)COC(=O)Cc2cccs2)c(C)c1,0,0.11416928,20502 -230976,COc1ccccc1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16992824,16315 -230986,COc1cc(OC)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.22968484,12201 -230989,Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccccc1O,0,0.35939825,6726 -230992,CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c1,0,0.18976194,14835 -230998,CCCCn1c(N)c(N(CC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.18272556,15337 -231007,CCOc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OCC,0,0.39626256,5689 -231010,O=C(COC(=O)CCOc1ccccc1)NCCc1ccccc1,0,0.06716495,22926 -231019,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.18419255,15225 -231020,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(C)c1O,0,0.18854901,14922 -231022,CC1CCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)CC1,0,0.038095042,23321 -231030,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.0476789,23261 -231035,COc1ccc(CCN(C)C(=O)CSc2nnc(C3CC3)n2N)cc1OC,0,0.06085034,23078 -231047,COc1ccc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(OC)c1,0,0.24061988,11571 -231051,CCC(C)N(C(=O)CSc1nnc(NC(C)C)s1)C1CCS(=O)(=O)C1,0,0.104985595,21140 -231070,CC(C)CN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12927137,19440 -231078,CCOc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1,0,0.13713776,18903 -231081,CCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07961732,22516 -231119,O=C(CSc1nncs1)Nc1nccs1,0,0.18174449,15409 -231128,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1,0,0.12091022,20062 -231132,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15981369,17077 -231162,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCCCC1,0,0.17049432,16274 -231172,O=C(CSc1nncs1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.078473926,22571 -231179,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.23026249,12179 -231195,CC1CCC(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.0747596,22700 -231199,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccccc1F,0,0.19999735,14121 -231201,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCCC3)c2)CC1,0,0.16314547,16833 -231215,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.5827926,2294 -231216,Cc1cc(C)c(NC(=O)C2=COCCO2)c(C)c1,0,0.20184459,13984 -231220,CC(C)CN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.069865696,22853 -231224,Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)o1,0,0.36345172,6601 -231227,CC1CCCCN1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.118280776,20241 -231235,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1,0,0.14628635,18162 -231247,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.112485535,20613 -231254,Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.11912607,20183 -231255,O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(F)cc3)cc2N1,0,0.183153,15302 -231256,COc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.0771584,22610 -231257,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCC(=O)c1cc(C)sc1C,0,0.22511116,12457 -231261,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccco1,0,0.09560085,21712 -231281,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1)CS2,0,0.09534863,21729 -231300,Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2cccc(C#N)c2)no1,0,0.13827042,18803 -231303,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.36993325,6416 -231323,O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1cccc(Cl)c1,0,0.57029,2475 -231326,Cn1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10679948,21018 -231346,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(OC(F)F)cc2)CC1,0,0.41027936,5359 -231370,CC(NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1,0,0.13155545,19287 -231378,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.1269853,19611 -231381,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.04945299,23238 -231387,CCCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.10580582,21079 -231405,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccn2)cc1,0,0.055102766,23167 -231406,COc1ccccc1C(=O)NC(CCSC)C(=O)NCCCn1nc(C)cc1C,0,0.113214605,20564 -231425,O=C(CSC(=S)N1CCCC1)NCC(=O)Nc1ccccc1Br,0,0.11658363,20359 -231436,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.061520755,23057 -231437,O=C(NCCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.21978003,12778 -231449,Cc1ccc(OCCC(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.10868282,20898 -231458,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.076775074,22625 -231460,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)C(C)Oc1ccccc1F,0,0.2882979,9250 -231470,COc1ccc(C)cc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.24868256,11124 -231486,Cc1ccc(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.09997198,21459 -231496,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccccc1,0,0.07680129,22624 -231536,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.067170694,22924 -231540,CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12799144,19531 -231547,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCC2)cc1,0,0.046564538,23271 -231550,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1,0,0.08804173,22120 -231560,Cc1ccccc1OCCC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.088837296,22074 -231570,Cc1ccc(Cl)c(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.28142044,9520 -231574,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.11181719,20656 -231577,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O,0,0.10708106,20999 -231581,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1C,0,0.2447085,11336 -231597,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1,0,0.1622881,16899 -231603,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.08430704,22308 -231614,CC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccn2)cs1,1,0.35253245,6942 -231618,COc1ccccc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.08268752,22387 -231625,CC(OC(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.20748396,13598 -231641,CCC(=O)c1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1,0,0.20472401,13801 -231643,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCC1,0,0.122654974,19926 -231655,COc1ccc(CNC(=O)COC(=O)CCn2c(C)csc2=O)cc1OC,0,0.07495789,22693 -231674,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2nc[nH]c2c1,0,0.27403137,9844 -231689,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ccccc1Cc1ccccc1,0,0.32905334,7694 -231692,CC(OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.1944629,14500 -231701,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.2573661,10640 -231706,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1,0,0.117681734,20285 -231720,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.13088672,19326 -231721,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.40765235,5416 -231772,Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1[N+](=O)[O-],0,0.099070475,21523 -231781,CCC1CCc2sc(C(=O)OCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc2C1,0,0.035886057,23328 -231792,Cn1c(C(=O)OCC(=O)NCc2ccc(F)cc2)cc2occc21,1,0.2243824,12498 -231796,CCn1nnnc1SCC(=O)N1CCCCC1,0,0.10079834,21406 -231799,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Br,0,0.20594853,13708 -231808,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.18377027,15256 -231809,COc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1,0,0.23654798,11828 -231823,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccc(Cl)cc2)cn1,0,0.1293679,19433 -231838,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.16315931,16832 -231845,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.094997145,21753 -231878,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C,0,0.14456253,18290 -231893,COc1ccc(C(C(O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1,0,0.60610354,1999 -231905,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,0,0.3658182,6546 -231909,O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.2876572,9272 -231930,Nc1nc2nc[nH]c2c(=O)[nH]1,0,0.13931651,18707 -231941,CCn1c(-c2cc(OC)ccc2OC)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3022743,8681 -231942,O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1,0,0.76242775,614 -231953,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1,0,0.82503027,287 -231966,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0,0.21000063,13453 -231979,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.1539635,17538 -231998,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.16859716,16416 -232003,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cc(C(C)=O)cs3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.1997849,14137 -232004,CCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.106641814,21026 -232025,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.13725281,18891 -232026,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.5440886,2833 -232029,COC(=O)CC(C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N1CCN(C)CC1,0,0.121584095,20005 -232049,CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O,0,0.738659,758 -232052,CC1CCCCC1NC(=O)CNC(=O)c1cccs1,0,0.12136158,20024 -232059,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)c1,0,0.23013398,12182 -232072,COc1ccccc1C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N(C)C,0,0.36541185,6555 -232073,COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N(C)C,0,0.3438241,7203 -232081,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.27158037,9972 -232089,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)c1,0,0.29647312,8909 -232092,CCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.09012212,22010 -232127,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.15181136,17724 -232144,CCOc1ccc(S(=O)(=O)NCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.04826822,23254 -232172,Cc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.10492045,21148 -232177,CNC(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.3046072,8591 -232184,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cnccn1)c1ccccc1,0,0.22952309,12209 -232185,O=Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.16344477,16816 -232189,COc1cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc(OC)c1,0,0.2115251,13369 -232191,Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.10495183,21145 -232210,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.17871998,15627 -232212,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCC(C(F)(F)F)C1,0,0.13192363,19261 -232228,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.04577395,23279 -232230,CC1CN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC(C)O1,0,0.10177763,21354 -232251,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1,0,0.23930524,11654 -232253,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,0,0.30803645,8465 -232259,CCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1387343,18766 -232282,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.08981848,22023 -232283,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(C)cc1,0,0.06617101,22953 -232291,CCCCn1c(N)c(N(CC(C)C)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.17711735,15762 -232292,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09657,21652 -232295,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(OCC)cc2)sc(C(=O)N(C)C)c1C,0,0.16675025,16551 -232299,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.61110103,1927 -232309,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1,0,0.26642832,10196 -232313,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.07241736,22773 -232314,CCOc1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.23367664,11989 -232333,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c2ccccc2n1,0,0.1176421,20288 -232337,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1,0,0.14180595,18501 -232345,COc1ccc(OCCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.05285807,23198 -232348,Cc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1C(C)C,0,0.19620584,14393 -232352,COCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08115821,22444 -232366,CCc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1,0,0.1260863,19683 -232367,COc1ccccc1CC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.14364438,18361 -232368,CCOc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.13759364,18864 -232398,Cc1ccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.21541473,13096 -232412,COCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc3c(c2c1=O)CCC3,0,0.21298006,13266 -232415,COc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)c(OC)c1,0,0.14688972,18121 -232421,CC(C)CN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19105895,14750 -232446,CC(C)(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCOCC1,0,0.109589845,20833 -232453,CC(C)n1nc(C(=O)NNC(=O)c2ccncc2)c2ccccc2c1=O,0,0.1193727,20168 -232456,O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.23530412,11897 -232460,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC(C)O1,0,0.16375637,16790 -232496,Cc1cccnc1NC(=O)CNC(=O)COc1ccccc1,0,0.105134174,21133 -232506,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1,0,0.21859278,12867 -232508,CCOc1ccccc1C(=O)NCC(=O)Nc1ncccc1C,0,0.1371938,18895 -232514,CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1,0,0.07769045,22591 -232525,COc1ccccc1CCC(=O)NNC(=O)c1ccncc1,0,0.045878246,23278 -232527,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1F,0,0.15855502,17174 -232535,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OCC,0,0.46711966,4110 -232556,Cc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1,0,0.5357609,2958 -232586,CCOC(=O)C1=C(COC(=O)c2cccc(NC(C)=O)c2)NC(=O)NC1C,0,0.21443635,13169 -232595,Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)no1,0,0.23501351,11911 -232597,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)nc1,0,0.32392764,7876 -232598,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc1,0,0.21354765,13230 -232599,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)nc1,0,0.12695871,19614 -232610,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl,0,0.1671056,16533 -232618,CCc1ccc(C(=O)NNC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.09033162,21998 -232625,O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12,0,0.30197456,8695 -232626,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.13912033,18727 -232654,CCOc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.14782314,18054 -232656,Cc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCCC1,0,0.17260401,16101 -232657,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.15691832,17296 -232673,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)nc2ccccc12,0,0.17084153,16244 -232678,CCC(c1nnc(SCC(=O)NNC(=O)c2ccccc2)n1Cc1ccccc1)N(C)C,0,0.10827778,20926 -232681,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.117618896,20289 -232691,Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1N,0,0.048742637,23248 -232694,Cc1c(C(=O)NNC(=O)c2ccccc2O)oc2ccc(Br)cc12,0,0.5595958,2627 -232708,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1,0,0.07657369,22635 -232715,CCOc1ccc(OCCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.20517184,13772 -232718,CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.08039728,22486 -232743,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.14958583,17897 -232751,COc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.40869218,5387 -232757,CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.15072323,17818 -232771,CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.24012408,11601 -232775,CC1CCC(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1,0,0.0851255,22257 -232800,CC(C)(C)c1ccc(OCCC(=O)NNC(=O)c2ccccc2)cc1,0,0.22272204,12590 -232802,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCC(O)CC2)c1,0,0.12851495,19492 -232822,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCOCC2)cc1,0,0.06386754,23016 -232828,CC(C)CCC1(C)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.17114079,16223 -232832,Cc1ccccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccccc1C,0,0.08500821,22266 -232850,CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.23215109,12068 -232855,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.15220413,17692 -232858,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.2720741,9955 -232878,O=C(COc1ccccc1Cl)NC(=O)NC1CCCCC1,0,0.16077748,17007 -232891,CCc1cccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.15349403,17578 -232901,Cc1cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)o1,0,0.10973303,20819 -232914,CCOc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.23778105,11750 -232927,CCCN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.116572015,20362 -232935,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12,0,0.2040716,13848 -232946,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nn(-c4ccccc4)c(=S)s3)oc(C)c12,0,0.19524746,14448 -232953,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.19157813,14717 -232975,COc1ccc(Br)cc1CN(C)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.1778794,15689 -232976,COc1ccc(C(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.17635609,15816 -232980,CCN(CC(=O)Nc1ccccc1OC)C(=O)/C=C/c1cccs1,0,0.34859127,7071 -232983,O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccccn2)cs1,0,0.34036183,7311 -232992,Cc1cc(C(=O)CCC(=O)NCc2ccccc2F)c(C)s1,0,0.141776,18506 -233005,CCOc1ccccc1C(=O)NCC(=O)NCC(c1ccc(OC)cc1)N1CCOCC1,0,0.14230686,18463 -233025,N#CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCCCC1,1,0.9365547,28 -233034,COc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1,0,0.1737375,16011 -233052,CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1,0,0.17079303,16247 -233062,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.17107946,16225 -233066,CSc1ccc(Cl)c(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.1556292,17410 -233067,COc1ccccc1C(=O)NCCC(=O)NCc1cccs1,0,0.078543015,22565 -233073,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,0,0.16563977,16656 -233091,COc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl,0,0.08764495,22136 -233108,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.10383281,21216 -233129,CC(OC(=O)COc1ccccc1Cc1ccccc1)C(=O)N(C)c1ccccc1,0,0.35072082,6999 -233143,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1C,0,0.23799527,11736 -233156,CCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.081309624,22435 -233159,CCOc1cc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc(Cl)c1OC,0,0.37624967,6244 -233162,COc1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],0,0.25220528,10935 -233172,Cc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.103211306,21251 -233184,CCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12275392,19920 -233191,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.09164514,21917 -233214,Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2ccccc2n1,0,0.17409284,15981 -233241,COC(=O)[C@H]1C[C@H](C(=O)O)[C@@H](C)C1(C)C,0,0.18517007,15156 -233266,[NH3+]CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2[n+]1[O-],0,0.6360629,1663 -233269,CCOP(=O)(Cc1ccccc1)OCC,0,0.24371114,11384 -233285,CCCNC(=O)c1onc(CS(=O)(=O)c2cccc(OC)c2)c1C(=O)NCCC,0,0.2318835,12078 -233328,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.0658135,22966 -233351,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCOc1ccc(OC)cc1,0,0.063782305,23017 -233360,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.11271351,20598 -233370,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.054338545,23181 -233375,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1,0,0.282696,9464 -233404,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)cc1,0,0.1555067,17418 -233421,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1=O,0,0.05929725,23102 -233423,COc1ccc(NC(=O)CN(C)C(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.14180018,18503 -233431,COc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(=O)NC1CC1,0,0.09396456,21808 -233443,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1oc2c(Cl)cccc2c1C,0,0.4225736,5079 -233451,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccccc1,0,0.09365427,21821 -233455,COc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.09955796,21488 -233457,O=C(CNC(=O)c1ccco1)NC1CCCCCC1,0,0.07683379,22623 -233460,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.43194985,4852 -233462,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1c[nH]c2ccccc12,0,0.41370636,5286 -233478,O=C(COC(=O)C1CCC1)NCc1ccc(F)cc1,0,0.069822654,22856 -233484,Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.10545283,21110 -233494,COc1ccc(C(CNC(=O)c2ccc(Cl)s2)N2CCOCC2)cc1,0,0.26757783,10150 -233495,O=C(CSc1ccccc1F)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.056626707,23139 -233510,C=CC(=O)NCNC(=O)C=C,0,0.3663612,6533 -233523,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.114118025,20504 -233525,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CC(NC(C)=O)c1ccccc1,0,0.087680005,22134 -233533,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)CC2)cc1,0,0.13918328,18721 -233539,CCCCCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.18171251,15411 -233576,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cc(F)ccc1F,0,0.113092385,20571 -233594,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCC(c1cccs1)N1CCOCC1,0,0.25713786,10646 -233614,CCC(C)N(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C1CCS(=O)(=O)C1,0,0.0985285,21545 -233626,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(Cl)c1,0,0.098356955,21556 -233629,CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnc(C)cn2)c2ccccc21,0,0.64436054,1580 -233639,CCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.1722219,16129 -233646,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.20835312,13548 -233647,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccc(C)cc1,0,0.18076907,15478 -233648,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.23567218,11878 -233665,COC(=O)c1ccc(NC(=O)COC(=O)C2CCC2)cc1,0,0.07380763,22727 -233677,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCOc2ccccc2F)cc1[N+](=O)[O-],0,0.12809917,19524 -233690,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21,0,0.6858741,1179 -233709,COc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1,0,0.16811618,16458 -233715,Cc1cccnc1NC(=O)COc1ccc2c(c1)CCC2,0,0.24581233,11270 -233723,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCOc1ccccc1C,0,0.14667743,18136 -233726,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.051865313,23206 -233743,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.2075408,13595 -233756,COc1ccccc1C(=O)NC(=O)COC(=O)c1cnc(C)cn1,0,0.09984706,21468 -233768,CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16197926,16923 -233770,COCCN(C(=O)COC(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09362426,21823 -233771,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.1022504,21319 -233780,COc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1OCC(C)C,0,0.087667406,22135 -233812,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCCCCC1,0,0.13050656,19362 -233827,COc1ccccc1C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.22652881,12379 -233841,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.19176151,14700 -233860,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccc4C(C)(C)C)CC3)c2c1C,0,0.70048517,1076 -233871,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.073231295,22747 -233872,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2C1=O,0,0.10652918,21037 -233889,CC(C)(CNC(=O)CCNC(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.061394352,23063 -233915,COc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)c([N+](=O)[O-])cc1OC,0,0.1742917,15958 -233919,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NCc3ccccc3)cc2c1C,1,0.38290438,6056 -233920,Cc1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,0,0.08134309,22433 -233938,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.07756738,22596 -233947,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1OC(F)F,0,0.1338431,19135 -233954,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.040878844,23314 -233963,COc1ccc(C)cc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.4069571,5432 -234027,CCOCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.06575512,22969 -234033,COc1ccccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.06604431,22959 -234038,Cc1ccsc1C(=O)NNC(=O)COc1ccccc1Cl,0,0.23404622,11966 -234054,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1,0,0.14170377,18510 -234059,Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(Br)cc12,0,0.254142,10820 -234074,COc1cc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC,0,0.23875402,11697 -234088,CC(=O)c1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1,0,0.35248274,6947 -234094,CCc1cccc2c(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c[nH]c12,1,0.57401735,2426 -234105,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.19125992,14734 -234106,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.3213851,7957 -234133,CCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.2706116,10017 -234139,CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,1,0.17562582,15854 -234146,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C)Cc1ccccc1,0,0.22292285,12575 -234158,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1,0,0.40639386,5442 -234185,CCCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18693088,15032 -234214,O=C(Nc1ccccc1OC(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.2430982,11423 -234226,Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.4126081,5308 -234243,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)c1csc(N2CCOCC2)n1,0,0.07769508,22590 -234283,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.19109538,14741 -234287,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N1CCOCC1,0,0.09303453,21856 -234298,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1C,0,0.35479268,6886 -234310,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2OC)cc1OCC,0,0.16970399,16326 -234323,C=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O,0,0.19874564,14210 -234328,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1,0,0.35891497,6744 -234334,COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.30014944,8763 -234344,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCOc1ccccc1,0,0.055547815,23158 -234353,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.10861604,20904 -234361,O=C(COC(=O)c1n[nH]c2ccccc12)c1ccc(F)c(F)c1,0,0.17571178,15849 -234390,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.13268815,19216 -234401,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.05603532,23150 -234403,O=C(COC(=O)CN1C(=O)COc2ccccc21)NC1CCCCC1,0,0.07582727,22665 -234467,CCOc1ccc(CCNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC,0,0.08007778,22496 -234503,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1C,0,0.14545487,18226 -234512,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1,1,0.32248017,7927 -234514,CC(Oc1cccc(Cl)c1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1207283,20073 -234548,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cc1,0,0.12573485,19704 -234554,N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.09223103,21891 -234556,CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.04171744,23308 -234563,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O,0,0.09566914,21707 -234565,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20829509,13552 -234574,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)sc(C)c1CC,0,0.27905855,9612 -234577,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCCC2)cc1,0,0.131078,19314 -234589,CSc1ccccc1NC(=O)CN(C)C(=O)Cc1c[nH]c2ccccc12,0,0.14895186,17957 -234595,CN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.10123567,21386 -234611,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1,0,0.08065059,22472 -234623,O=C(Nc1ccccc1N1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1604558,17028 -234628,Cc1ccc(-c2nnc(SC(C)C(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1,0,0.33412206,7527 -234629,Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.2914018,9115 -234633,Cc1ccc(NC(=O)COC(=O)CCn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1,0,0.06018577,23085 -234642,Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.10056775,21421 -234644,CCn1c(SCC(=O)OC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.16068003,17013 -234654,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)nc1,0,0.29756746,8867 -234665,CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.08474875,22279 -234668,CC(C)Cc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.15268822,17648 -234677,CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)N(C)c1ccccc1,0,0.22718485,12342 -234680,CCCCCN(C(=O)CCC(=O)OCC(=O)NC1CCC(C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.032087523,23340 -234695,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.10918383,20866 -234733,Cc1nnc(SCC(=O)NC2CCC(C)CC2)s1,0,0.070523545,22831 -234738,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O,0,0.06151452,23059 -234789,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccn2)CC1,0,0.08094274,22455 -234824,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1,0,0.2327537,12030 -234839,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.050370794,23228 -234878,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccncc1,0,0.06218334,23042 -234897,O=C(COC(=O)C1CCC1)Nc1cccc(Cl)c1,0,0.09280404,21863 -234905,Cc1ccc(NC(=O)CSC(C)C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1,0,0.21234107,13312 -234916,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.21751072,12945 -234924,O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.3200104,8012 -234927,CCOc1ccc(NC(=O)CN(C)C(=O)CCCn2c(=O)oc3ccccc32)cc1OCC,0,0.119523846,20149 -234941,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCCC2)c1,0,0.16155757,16951 -234946,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17552693,15862 -234964,O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CC1,0,0.19260323,14636 -234984,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.19638798,14378 -234996,Cc1cccc(NC(=O)COC(=O)Cc2cccs2)c1C,0,0.114949174,20465 -235004,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.15390907,17541 -235014,CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12799467,19530 -235056,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.08445322,22298 -235069,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sccc1-c1ccccc1,0,0.40262708,5533 -235086,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.23917904,11662 -235093,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.32603103,7805 -235105,CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,0,0.26741868,10154 -235111,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0,0.789086,460 -235115,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0,0.6607616,1408 -235131,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1,0.7033622,1043 -235134,CNCCCC1c2ccccc2C=Cc2ccccc21,0,0.40491566,5474 -235135,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0,0.518017,3240 -235137,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.22587878,12416 -235141,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CCC1,0,0.054634105,23178 -235146,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)CC1OC(=O)c2ccccc21,0,0.2825691,9466 -235148,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.07719791,22609 -235151,CCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08067024,22471 -235158,CC(C)CN(CC(C)C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.11383435,20526 -235168,Cc1c(NC(=O)CSc2nc(N)cc(N)n2)c(=O)n(-c2ccccc2)n1C,0,0.13663378,18938 -235172,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.1666253,16562 -235204,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3O)CC2)cc1,0,0.161816,16933 -235209,Cc1nn(CC(C)C)c(Cl)c1C(=O)NC1CCCCC1,0,0.26088014,10459 -235230,O=Cc1ccc(O)c(O)c1,0,0.20919377,13500 -235231,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,0,0.7954395,429 -235244,COc1ccccc1OCC(O)COC(N)=O,0,0.14827757,18005 -235256,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.22698984,12358 -235288,CCOc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1OCC,0,0.12242568,19939 -235299,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc([N+](=O)[O-])o2)c(=O)[nH]c1=O,0,0.38912964,5877 -235302,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,0,0.23818511,11727 -235324,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.69131875,1140 -235349,COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-],0,0.5548847,2694 -235357,COc1cccc(-c2nc(N3CC(C)CC(C)C3)c3ccccc3n2)c1O,0,0.74419755,723 -235390,CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.33456534,7518 -235406,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.15402012,17532 -235415,CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.34038728,7310 -235436,CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)s1,0,0.36590692,6543 -235468,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1cccc(Br)c1,0,0.55925703,2634 -235474,CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl,0,0.08551954,22238 -235507,COc1ccc(CCNC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.3776139,6193 -235513,CC(OC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1C,0,0.123229,19885 -235531,COc1ccc(OC)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.58493936,2265 -235533,Cc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-],0,0.10223352,21320 -235545,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1,1,0.8394699,237 -235570,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.70988,989 -235582,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0,0.20760389,13589 -235584,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.5424405,2866 -235634,CCCCCCCCCCCCCC(=O)O,0,0.14853212,17983 -235639,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.0960494,21685 -235650,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1,0,0.54842186,2783 -235656,NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.055252302,23165 -235675,COc1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.33096942,7616 -235679,COc1cccc(NC(=O)c2ccccc2F)c1,0,0.25047106,11045 -235700,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1,0,0.65553164,1466 -235705,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.42637673,4983 -235718,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.65974563,1418 -235721,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.4621731,4191 -235735,CN(C)c1cccc(O)c1,0,0.22034462,12738 -235743,CCOS(C)(=O)=O,0,0.20662272,13654 -235747,Nc1ccc(Cl)c(Cl)c1,0,0.3199122,8018 -235750,CCCCOC(=O)COc1ccc(Cl)cc1Cl,0,0.20999387,13455 -235751,Cc1ccccc1C(=O)O,0,0.11336233,20554 -235763,Cc1c(N)cccc1N,0,0.24844734,11140 -235805,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.31361386,8268 -235827,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.48539197,3763 -235830,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.28475693,9385 -235843,c1ccc(NC2=NCCN2CC2CCC2)cc1,0,0.23676664,11818 -235847,CCC(C)CCN1C(N(C)C)=NC[C@@H]1CC(C)C,0,0.14775334,18061 -235849,c1ccc(NC2=NCCN2CCCC2CCCC2)cc1,0,0.25597355,10716 -235853,CN(C)C1=NCCN1CC1CCCCC1,0,0.20026608,14101 -235854,CC(CCN1CCN=C1N(C)C)c1ccccc1,0,0.19936794,14165 -235869,CCC(CC)CN1CCN=C1Nc1ccccc1,0,0.31756508,8114 -235884,CN(C)C1=NCCN1CCC1CCCCC1,0,0.20500877,13781 -235891,CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,0,0.30143848,8711 -235893,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,0,0.37404868,6303 -235901,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0,0.34339485,7221 -235903,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.2146555,13154 -235908,CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,0,0.18126877,15444 -235915,CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1,0,0.7400652,752 -235939,CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,0,0.109522685,20842 -235946,Nc1ccccc1S(N)(=O)=O,0,0.21067525,13412 -235957,CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0,0.7649928,592 -235963,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.45480168,4329 -235966,CN(C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO,0,0.4423149,4608 -235970,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,0,0.15652418,17340 -235978,COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,0,0.64749396,1549 -235992,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,0,0.32761675,7746 -235994,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])C(C)(C)S[C@H]12,0,0.21274559,13290 -236032,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.43348166,4813 -236046,CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC,0,0.35955814,6720 -236063,CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1,0,0.42212918,5087 -236081,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0,0.2676511,10146 -236084,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.27170727,9966 -236089,Cc1cccc(C)c1OCC(N)C(C)C,0,0.2833812,9440 -236107,CCC(C)(CN(C)C)OC(=O)c1ccccc1,0,0.25238237,10927 -236116,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,0,0.12549704,19726 -236120,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4290655,4917 -236122,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.30005005,8769 -236132,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.42684543,4971 -236136,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.43127444,4870 -236146,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.34503266,7168 -236147,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.39241108,5804 -236159,COc1cc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.19777371,14286 -236162,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1,0,0.55222005,2742 -236173,N=C(N)SCCN,0,0.23084906,12147 -236182,C[C@H]1CN=C(Nc2ccccc2)N1CCc1ccccc1,0,0.30721477,8497 -236192,OC/C(Br)=C(\Br)CO,0,0.25256467,10913 -236211,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,0.6073433,1981 -236212,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,0,0.53816885,2928 -236237,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,0,0.49268556,3631 -236268,O=C(OC1CCN(CCCl)CC1)C(c1ccccc1)c1ccccc1,0,0.60598403,2002 -236274,N[C@@H](CCC(=O)O)C(=O)O,0,0.11908902,20189 -236279,CCC(=O)OC1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.4798365,3872 -236287,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,0,0.50168556,3485 -236293,O=c1ccc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0,0.5511988,2752 -236315,CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12,0,0.36520085,6560 -236316,CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.3566668,6821 -236328,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.34326556,7226 -236336,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.4594296,4238 -236342,CCCCCC/C(C=O)=C\c1ccccc1,0,0.84277743,224 -236343,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.43032476,4888 -236375,Cc1ccccc1-c1cc(C(=O)O)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.36859283,6461 -236398,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.13449377,19091 -236420,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2ccccc2o1,0,0.40181118,5551 -236427,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)ccc1OC,0,0.15753585,17255 -236502,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.13521162,19040 -236512,Cc1ccsc1C(=O)OCC(=O)NC1CCCC1,0,0.11538541,20428 -236515,Cc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-],0,0.14020659,18625 -236519,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(F)cc2Br)n1,0,0.18127343,15442 -236522,O=C(COC(=O)c1cc(Cl)ccc1O)NC(=O)NCc1ccccc1,0,0.22397281,12518 -236538,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnccn1,0,0.19678576,14352 -236541,COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)cc2)cc1,0,0.45791194,4275 -236558,O=C(COC(=O)c1ccc2ccccc2n1)NC1CCCCC1,0,0.1959997,14410 -236560,CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1,0,0.19506897,14461 -236562,O=C(COC(=O)c1ccc(Br)cc1)NC(=O)NCc1ccccc1,0,0.209485,13485 -236570,O=C(COc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.16680428,16548 -236578,COc1cccc(OC)c1C(=O)OCC(=O)NCc1ccco1,0,0.1136164,20536 -236584,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCCC1,0,0.16414148,16753 -236586,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)cc1N,0,0.4241035,5049 -236588,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1,0,0.11699998,20333 -236592,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc(Cl)cc1,0,0.2383311,11721 -236593,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cn1,0,0.120565556,20079 -236599,CC(OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(N(C)C)cc1,0,0.27063602,10015 -236613,Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.0736527,22732 -236615,COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.56744194,2509 -236630,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CCCC1,0,0.11285238,20590 -236636,CCOc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.15725112,17270 -236644,N#Cc1ccccc1OCC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.29655525,8907 -236654,Cc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.3785036,6173 -236668,Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1,0,0.16108379,16987 -236676,CC(C)Cn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.11393924,20515 -236692,O=C(COc1ccc(Cl)cc1Br)Nc1nnc(C2CC2)s1,0,0.2904825,9166 -236698,Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.1811306,15452 -236710,O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(F)c1,0,0.16848329,16431 -236722,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1cccc(F)c1,0,0.08960712,22034 -236731,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.12950625,19426 -236745,CC(OC(=O)C1=COCCO1)C(=O)c1ccc(C(C)(C)C)cc1,0,0.31039202,8387 -236747,O=C(COC(=O)c1c(F)cccc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.19466618,14487 -236781,COc1ccc(N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1,0,0.20518094,13770 -236782,Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.10255782,21297 -236795,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.19297448,14607 -236801,CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)C1CCS(=O)(=O)C1,0,0.23412046,11960 -236808,Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(C)c1,0,0.39900288,5624 -236815,Cc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccsc1,0,0.10102546,21394 -236821,Cc1cccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.11666201,20349 -236827,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C,0,0.20325424,13897 -236832,CC(C(=O)N1c2ccccc2CC1C)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.123175755,19891 -236836,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)ccc1OC,0,0.44663656,4506 -236851,O=C(COc1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.1988873,14198 -236858,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3,0,0.42473647,5025 -236864,CN(CC(=O)Nc1ccccc1Br)CC(=O)NC(c1ccccc1)c1ccccc1,0,0.3336733,7547 -236870,Cc1ccccc1OCC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.2451417,11306 -236875,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CC1,0,0.120406374,20087 -236889,O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1,0,0.43117368,4872 -236901,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.25474963,10787 -236903,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(F)cc1,0,0.22465965,12477 -236915,CCOc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.20121059,14036 -236925,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.12826534,19509 -236942,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccccc1Cl,0,0.2338338,11977 -236947,CSCCC(NC(=O)c1ccco1)C(=O)NCC1CCCCC1,0,0.070726395,22823 -236950,CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1,0,0.057251725,23132 -236952,COc1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1NC(C)=O,0,0.14898242,17955 -236969,CCCCn1c(N)c(N(C)C(=O)c2ccccc2Oc2ccccc2)c(=O)[nH]c1=O,0,0.19756036,14306 -237003,O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.16235553,16889 -237037,CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCC1,0,0.06859476,22892 -237041,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C)c3C)CC2)no1,0,0.13085897,19330 -237051,CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21,0,0.27288568,9905 -237052,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.21067008,13414 -237084,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.062678255,23035 -237085,O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cl,0,0.111658685,20667 -237102,CSc1ncccc1C(=O)OCC(=O)NC1CCC(C)CC1,0,0.078556016,22564 -237112,CCCN1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.2594076,10535 -237177,O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.08097261,22452 -237189,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.10571648,21092 -237195,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.76386863,604 -237230,Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCCC(C(N)=O)C2)c1,0,0.12538218,19731 -237238,COc1ccccc1CNC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.09884527,21529 -237239,O=[N+]([O-])c1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.31752923,8118 -237250,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1c(Cl)cccc1Cl,0,0.141672,18514 -237275,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.12224518,19951 -237281,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(C)c1,0,0.0910431,21954 -237283,CC(C)(C)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1,0,0.15717785,17276 -237302,CC(C)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1,0,0.11422359,20499 -237303,Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)c1C,0,0.19476171,14479 -237313,CC(C)CNC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.15415028,17521 -237315,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1,1,0.39959246,5610 -237355,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCCCC1,0,0.10130401,21380 -237377,CCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.25121278,10998 -237385,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1428189,18427 -237388,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.28577352,9345 -237389,CC(C)N1C(=O)C(=O)N(CC(=O)N(C)c2ccccc2)C1=O,0,0.15332489,17588 -237390,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C1CC1,0,0.09448776,21776 -237408,CCOc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.09809447,21573 -237417,Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cccc1-n1cnnn1,0,0.21703954,12979 -237421,Cn1nc(C(=O)NNC(=O)c2ccccc2Br)c2ccccc2c1=O,0,0.25447953,10799 -237450,Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCC2(N3CCCCC3)CCCCC2)CC1,0,0.15442608,17505 -237459,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.13274407,19210 -237470,COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.17047639,16275 -237477,NC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1,0,0.122001804,19967 -237489,Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.29366603,9025 -237490,Cc1cc(C)cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.20714878,13620 -237495,Cc1ccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C,0,0.19994521,14124 -237516,O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.40626648,5448 -237523,CC(C#N)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.2326319,12034 -237524,CNC(=O)C1CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c2ccccc2O1,0,0.34060368,7302 -237538,CCOc1ccccc1C(=O)NCC(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1,0,0.25464103,10792 -237544,Cc1ccc(C)c(N2N=C(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CCC2=O)c1,0,0.21181436,13344 -237558,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)o2)cc1,0,0.15099694,17786 -237565,Cc1cccc(OCCNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.3615661,6659 -237571,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.0705322,22830 -237590,CC(C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.1530002,17615 -237596,Cc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCCCC1,1,0.17905079,15605 -237601,CCN(Cc1ccc(N(C)C)cc1)C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18497689,15173 -237605,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccco1,0,0.12901457,19457 -237633,NC(=O)C1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.06832895,22896 -237644,COc1ccc(F)cc1CN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.17289205,16080 -237653,COc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1,0,0.20877005,13524 -237670,CN(Cc1ccccc1)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20976186,13467 -237682,CCOc1cc(C(=O)NCc2ccc(F)cc2)ccc1OCC(=O)N1CCCCC1,0,0.14979328,17883 -237687,CCCn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)c(C)c2)c(=O)n(C)c1=O,0,0.22128949,12679 -237725,O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16084486,17001 -237728,COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.20016691,14106 -237738,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccc1,0,0.13776393,18850 -237750,COc1ccc(NC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1S(=O)(=O)N(C)C,0,0.18009579,15519 -237757,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.1685102,16426 -237767,CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC(C)CC4)ccc1c23,1,0.39263415,5796 -237769,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1,0,0.046591524,23270 -237800,O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11910531,20186 -237809,Cc1cccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)c1,0,0.21659817,13022 -237812,Cc1cc(OCC(=O)OCC(=O)NC2CCCCC2C)ccc1Cl,0,0.11478123,20479 -237835,Cc1noc(C)c1CC(=O)Nc1ccc2c(c1)OCO2,0,0.21934901,12812 -237862,CC1CCCCC1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.08017993,22493 -237864,COCCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18817164,14945 -237868,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12479114,19770 -237879,O=C(CN1CCCC1c1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.121086456,20049 -237906,Cc1ccc(F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O,0,0.1703273,16287 -237912,COc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)NC3CC3)c2c1,0,0.50469756,3432 -237952,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.6977144,1098 -237953,COC(=O)Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.09250202,21875 -237972,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.13390344,19127 -237976,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCOc1ccccc1,0,0.06250663,23038 -237978,COc1cccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1OC,0,0.15758197,17248 -237980,COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.08240697,22396 -237990,Cc1ccc(S(=O)(=O)NCC(=O)NCC2COc3ccccc3O2)cc1C,0,0.15291524,17624 -237992,Cc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1S(=O)(=O)N1CCOCC1,0,0.119098194,20188 -237996,CCCCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.16569008,16650 -238004,CC(NC(=O)COC(=O)Cc1cccs1)c1ccc(F)cc1,0,0.086948074,22169 -238008,O=C1CC(C(=O)N2CCN(c3ccccc3Cl)CC2)CN1Cc1ccccc1,0,0.19976594,14138 -238010,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncccc1O,0,0.12307516,19900 -238015,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1,0,0.14079574,18585 -238019,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc([N+](=O)[O-])s1,0,0.32350832,7890 -238060,COc1cc(OC)c(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1OC,0,0.2734731,9878 -238069,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.19193964,14684 -238084,COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.22364226,12539 -238101,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O,0,0.1497346,17890 -238106,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.10372819,21224 -238109,O=C(COC(=O)c1ccc(O)cc1O)NNC(=O)c1cccs1,0,0.14124328,18548 -238123,O=C(OCC(=O)c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.18744287,14994 -238142,COc1cc(C(=O)OCc2cccc(OC)c2OC)ccc1OCC(=O)N1CCOCC1,0,0.13072783,19342 -238163,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.23426181,11953 -238171,CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09123285,21945 -238189,CC(C)COc1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1,0,0.33855906,7378 -238203,Cc1nnc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1N,0,0.06688089,22932 -238205,COCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.097228155,21614 -238206,COc1ccccc1C(CNC(=O)CNC(=O)c1ccc(C)c(C)c1)N1CCCC1,0,0.16891877,16387 -238214,COc1ccc(CC(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCOCC1,0,0.16939351,16349 -238221,COCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.43451786,4794 -238226,NC(=O)c1ccc(Cn2c(C(=O)c3cc(Cl)c(N)c(Cl)c3)c3ccccc3[n+]2[O-])cc1,1,0.8652764,161 -238234,CCOc1c2ccccc2nn1CCOC,0,0.19417101,14520 -238236,COCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.14476939,18274 -238256,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)ccc1OCC(=O)N1CCOCC1,0,0.056217,23148 -238264,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.21931721,12816 -238265,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(C)s2)c1,0,0.0781814,22577 -238274,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.24351148,11398 -238275,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1,0,0.09635535,21667 -238312,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1,0,0.2471159,11216 -238315,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.12159777,20003 -238331,CC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.0688947,22885 -238332,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.09480462,21763 -238336,CC(=O)c1ccc(OC(C)C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.11109988,20709 -238344,COc1ccc(CC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.13628991,18965 -238345,COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccncc1,0,0.08713681,22159 -238368,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1,0,0.1337516,19141 -238369,CCN(C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19869868,14219 -238370,CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.07892602,22547 -238373,COc1ccccc1C(CNC(=O)CNC(=O)c1ccccc1Cl)N1CCCC1,0,0.19243874,14644 -238382,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c(C)c1,0,0.120335706,20093 -238386,O=C(COc1cccc(F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.1402881,18618 -238392,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N(C)C)cc1,0,0.19035272,14791 -238398,COCC(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.14089993,18573 -238402,O=C(CCC(=O)c1cccs1)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.15935688,17120 -238440,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.051064804,23219 -238451,COc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c2c1,0,0.42574212,4998 -238461,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.08052621,22478 -238466,CC(C)COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.13683785,18917 -238469,Cc1ccc(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1C,0,0.08431766,22306 -238473,Cc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2cccs2)cc1,0,0.1584413,17182 -238508,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.32045823,7996 -238525,O=C(Nc1ccccc1N1CCCC1)C1CCCO1,0,0.25511357,10760 -238554,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14332308,18389 -238561,COCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15354937,17572 -238562,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.10623967,21064 -238563,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1OC,0,0.15265886,17651 -238566,CCCCN(C(=O)CC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10433589,21180 -238578,COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.1375007,18871 -238605,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.114054576,20509 -238623,CCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13866475,18774 -238628,CCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12794992,19536 -238639,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1N1CCCCC1,0,0.17819755,15666 -238651,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.06983618,22855 -238669,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)NC(=O)NC1C,0,0.18724488,15011 -238673,C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cc(C)cc3C)cc2C1=O,0,0.2821467,9483 -238691,CCOC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccccc1F,0,0.11179358,20658 -238702,Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc(Cl)cc2Cl)no1,0,0.16299446,16845 -238703,CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.041462064,23311 -238710,CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.18603525,15089 -238722,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCCC2=O)ccc1C,0,0.11003501,20792 -238732,Cc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)o1,0,0.08397067,22321 -238733,COc1cccc(CC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.31231004,8322 -238741,CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.21890648,12849 -238746,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccccc3)C2=O)cc1,0,0.076858826,22621 -238761,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.09670612,21646 -238794,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.068523824,22893 -238796,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)cc1,0,0.17650275,15806 -238800,COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1,0,0.25406578,10826 -238805,CCOC(=O)C1=C(COC(=O)COc2ccccc2C(C)C)NC(=O)NC1C,0,0.29145008,9111 -238831,COc1cccc(CC(=O)OCC(=O)NC2(C#N)CCCC2)c1,0,0.08028221,22491 -238841,O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCC(C(F)(F)F)C1,0,0.38232046,6070 -238845,CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15252766,17664 -238847,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.09012357,22009 -238862,COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.15083183,17805 -238873,COc1cc(OC)cc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.17011432,16301 -238885,CCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)NC1CC1,0,0.08973893,22029 -238891,COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.07670897,22628 -238901,CCOc1ccc(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.044797458,23287 -238919,COc1cc(C(=O)NNC(=O)COc2ccc(Cl)cc2)ccc1OCC(=O)N1CCOCC1,0,0.09016506,22003 -238920,CC(C)(CNC(=O)c1cccs1)N1CCOCC1,0,0.14095566,18569 -238930,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.41652018,5216 -238931,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2OC)c1,0,0.11777219,20280 -238936,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.43466127,4792 -238947,Cc1ccc(C)c(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.1360483,18983 -238955,COc1cc(OC)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.06911288,22874 -238957,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.15389077,17543 -238974,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.17760791,15716 -238977,O=C(CNC(=O)c1cc(Cl)nc2ccccc12)Nc1ccccc1Br,0,0.4620255,4193 -238986,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(C)Oc1ccc(F)cc1,0,0.12591805,19692 -238995,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.064414494,23002 -239020,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.063086644,23026 -239026,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)c1,0,0.2954613,8946 -239029,CCN(C(=O)CSc1nc2ccccc2n1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15314113,17605 -239047,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.112231635,20638 -239049,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1,0,0.12004508,20116 -239058,COc1cccc(CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.15936778,17118 -239069,COc1ccc(CCN(C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1OC,0,0.1217024,19993 -239084,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.08554792,22236 -239088,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC2C)cc1OCC,0,0.101673186,21362 -239093,Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.07178239,22790 -239106,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1,0,0.23740932,11777 -239122,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2c1C,0,0.7912025,446 -239126,COc1ccccc1OCC(=O)NC1CCSc2ccccc21,0,0.20399076,13851 -239133,COC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.028568424,23345 -239135,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1,0,0.4918469,3647 -239144,Cc1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.1486409,17976 -239165,COc1ccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.16008215,17052 -239174,CCOc1ccc(OCCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.09302507,21857 -239186,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c(C)c1,0,0.11241311,20622 -239188,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)nc1,0,0.4956221,3582 -239200,Cc1ccc(CSc2nnc(NC(=O)C3=COCCO3)s2)cc1,0,0.27712056,9700 -239226,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)c1,0,0.13954172,18687 -239230,COc1ccc2oc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1,0,0.33697546,7432 -239233,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.19963758,14148 -239238,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1,0,0.14068474,18590 -239240,COCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1310272,19317 -239248,CC1CCCC(NC(=O)c2ccc3c(c2)OCCO3)C1C,0,0.21802264,12909 -239255,CCc1cc(C(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)sc1C,0,0.2210244,12696 -239259,CCCc1cc(=O)[nH]c(SCC(=O)NC2(C#N)CCCCC2)n1,0,0.08445665,22297 -239285,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCCCC2)cc1,0,0.25680438,10665 -239292,Cc1c(C(=O)NC2CCCC2)oc2ccccc12,0,0.20579994,13716 -239293,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.12497372,19753 -239295,CCOc1ccc(OCCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.07869611,22556 -239306,CNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.13826549,18804 -239315,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.11088666,20731 -239322,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.06650634,22941 -239336,O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1,0,0.3346761,7512 -239347,CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.06618981,22952 -239354,COc1cc(OC)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1,0,0.41927996,5147 -239359,COc1ccccc1CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.11400487,20513 -239372,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15386091,17547 -239374,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccccc1Cl,0,0.24546076,11286 -239383,COc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1OCC(=O)N1CCOCC1,0,0.20436402,13827 -239393,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1,0,0.13738924,18880 -239394,CCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.091314524,21938 -239447,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.10645537,21043 -239450,O=C(COc1ccccc1[N+](=O)[O-])NCCCN1CCCC1=O,0,0.0883305,22106 -239452,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.072362304,22774 -239454,COc1ccccc1C(=O)NC(=O)COC(=O)Cc1ccc(F)cc1,0,0.09046172,21989 -239457,CCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10087864,21403 -239462,COc1cc(C(=O)Nc2cccc(C)n2)ccc1OCC(=O)N1CCOCC1,0,0.10520815,21132 -239464,CCN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07737843,22603 -239470,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.40642992,5440 -239473,O=C(C1=COCCO1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.1268008,19633 -239474,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.13951226,18691 -239475,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccccc2Cl)c1,0,0.23591757,11858 -239478,COc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1,0,0.124857426,19764 -239479,CC(OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.22817855,12287 -239481,CCN(CC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.054211076,23184 -239494,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1c[nH]c2ccccc12,0,0.15485075,17467 -239498,O=C(NCC(c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.14243262,18454 -239532,COc1ccc(OC)c(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.15832512,17193 -239537,O=C(COc1ccc(Cl)c2cccnc12)N1CCOCC1,0,0.17152604,16194 -239541,NC(=O)C1Cc2ccccc2CN1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.2645756,10287 -239543,O=C(CSc1nnc(-c2ccco2)o1)Nc1c(F)cccc1F,0,0.07190383,22787 -239563,CC1CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC(C)O1,0,0.07985984,22502 -239577,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1,0,0.379125,6154 -239582,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c(O)c1,0,0.32700872,7761 -239589,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccco2)c1C,0,0.2540668,10825 -239593,Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2)s1,0,0.10281864,21278 -239607,Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC(C(N)=O)C2)c1,0,0.07341312,22739 -239608,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(C)=O)cc1,0,0.07882227,22551 -239609,COc1cc(/C=C/C(=O)OCC(=O)N2CCCC2)cc(OC)c1OC,0,0.15670907,17323 -239611,Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1,0,0.15310876,17607 -239641,CC1CCN(C(=O)COC(=O)c2cn(C)c3ccccc23)CC1,0,0.0781908,22576 -239642,COc1cc(C(=O)OCC(=O)NC2CC2)ccc1OCCC(C)C,0,0.08606578,22218 -239646,O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.24007767,11604 -239648,COc1ccccc1CNC(=O)COC(=O)CC1CC2CCC1C2,0,0.081617385,22422 -239650,N#Cc1cccc(S(=O)(=O)NCc2nnc3ccccn23)c1,0,0.17153229,16193 -239653,O=C(COC(=O)Cc1cccc(F)c1)NCCc1ccccc1,0,0.07520659,22688 -239659,CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.13811281,18815 -239664,O=C(CSc1nnnn1C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08516075,22254 -239665,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)cc1,0,0.21781391,12929 -239672,O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2128743,13279 -239681,CCOc1ccc(CCNC(=O)COC(=O)c2oc3ccccc3c2COC)cc1OCC,0,0.24264482,11456 -239682,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.11396858,20514 -239712,COc1ccc(NC(=O)CN(C)CC(=O)N2CCCCCC2)cc1,0,0.11752937,20295 -239716,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.10478312,21156 -239717,Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1,0,0.068204805,22899 -239723,COc1ccccc1-c1nnc(SCC(=O)NNC(=O)c2ccccc2F)n1C,0,0.10627017,21060 -239727,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,0,0.21498892,13128 -239745,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccccc3F)cc2)cc1,0,0.15166123,17738 -239746,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1,0,0.07896389,22545 -239748,Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(C)c1,0,0.2435011,11399 -239755,O=C(Cn1c(CO)nc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.4058595,5456 -239782,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc(Cl)c1,0,0.15626234,17361 -239795,COC(=O)c1ccc(CNC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1,0,0.17756239,15722 -239802,CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.16134922,16963 -239806,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.33079037,7628 -239807,Cc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)c(C)c1,0,0.18392526,15241 -239819,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15802574,17222 -239820,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1,0,0.2448883,11321 -239840,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1OC,0,0.076533146,22637 -239867,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC(=O)NC1CCCC1,0,0.16137935,16960 -239894,COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.23898566,11678 -239903,Cc1ccc(C)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.13930012,18709 -239915,O=C(NCc1ccccc1CN1CCCC1)c1cccc(N2CCCC2=O)c1,0,0.13707031,18908 -239920,CN(C(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1,0,0.099830784,21469 -239921,CC(=O)c1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.174362,15951 -239941,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.086124115,22209 -239978,CC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2,0,0.24392068,11378 -239994,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCCCC1,0,0.10626252,21061 -240001,COc1ccc(CCNC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.14364757,18359 -240031,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(F)cc1,0,0.11963297,20144 -240037,Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)c(C)c1,0,0.0952284,21734 -240066,Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1C,0,0.572219,2446 -240067,CCCCN(C(=O)c1c(C)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.099490166,21491 -240073,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1,0,0.09664369,21649 -240077,CN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.24988617,11071 -240085,CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)C1CCS(=O)(=O)C1,0,0.1112171,20698 -240104,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(Cl)c1,0,0.64083594,1624 -240111,CC(C)CN(C(=O)CSc1ncnc2sccc12)C1CCS(=O)(=O)C1,0,0.114240214,20498 -240147,CCOc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.058973935,23107 -240149,Cc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1,0,0.12955062,19422 -240150,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(OC)cc2)c1C,0,0.22224869,12626 -240171,CCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.22277091,12586 -240172,O=C(COC(=O)Cc1cccc(F)c1)NC(=O)NC1CCCCC1,0,0.07954032,22520 -240175,Cc1csc(=O)n1CCC(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.101629116,21363 -240181,Cc1cc(C)cc(NC(=O)CCN2C(=O)CSc3ccccc32)c1,0,0.2570889,10649 -240242,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1,0,0.19767496,14294 -240247,CC1CCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.07860576,22559 -240278,CCc1cccc(C)c1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.06999602,22849 -240279,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(Cl)cc1,0,0.18084666,15470 -240289,N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1,0,0.11066436,20751 -240302,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,0,0.17268495,16092 -240304,CC1(C)Cc2cccc(OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)c2O1,0,0.22679152,12366 -240315,O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)NNC(=O)c1ccccc1,0,0.06147067,23060 -240316,Cc1c(Cl)cccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccc(F)cc1,0,0.20934738,13492 -240320,CC(=O)c1cccc(OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c1,0,0.12166871,19994 -240323,Cc1ccc(C(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.19583444,14416 -240324,COc1ccc(C(=O)OCc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.15207691,17700 -240327,CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NCC1CCCO1,0,0.11351611,20544 -240334,COc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.07166855,22794 -240365,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.0934358,21831 -240370,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(Cl)cc1,0,0.16123961,16977 -240376,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.115517564,20417 -240391,Cc1cc(NC(=O)C(C)Sc2nnc(NCc3ccco3)s2)no1,0,0.119721994,20134 -240405,COc1ccc(C)cc1S(=O)(=O)N1CCN(C)CC1c1ccccc1,0,0.25102037,11016 -240420,CCn1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.2815316,9510 -240428,CCC(C)N(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.109139845,20869 -240435,CSc1ncccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.1582814,17197 -240437,CC(Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.09939876,21500 -240457,Cc1ccsc1CN(C)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.07324376,22746 -240472,Cc1ccc(NC(=O)CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1,0,0.3263006,7791 -240516,OCCc1ccc(O)cc1,0,0.25304464,10882 -240518,O=C(O)C(S)C(S)C(=O)O,0,0.15090382,17797 -240548,CC(=O)c1ccc(OCC(=O)OCc2cc(-c3ccco3)on2)cc1,0,0.23076773,12154 -240553,COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CC(c3ccccc3)OC4=O)CC2)cc1,0,0.4388627,4692 -240557,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC2CCOC2=O)ccc1C,0,0.19440717,14504 -240563,COc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1OC,0,0.808473,360 -240564,Cc1cccc(OCc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)c1,0,0.13438526,19098 -240585,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2c1,0,0.14404857,18327 -240603,COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.12435974,19801 -240627,CCOc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.13074063,19339 -240638,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2CC2)cc1OC,0,0.5524608,2737 -240660,CC(NC(=O)c1ccccc1)C(=O)NC1CCCc2ccccc21,0,0.16963147,16332 -240668,Cc1nc(SCC(=O)NCC2CCCO2)c(C#N)c(C)c1C,0,0.3079738,8468 -240670,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1cccc(OC)c1,0,0.21238425,13308 -240677,CCOCc1c(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)oc2ccccc12,0,0.56005126,2618 -240706,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccco1)C2=O,0,0.06761472,22910 -240710,O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0,0.5888446,2213 -240730,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c(C)c1,0,0.1883783,14928 -240739,COc1ccc2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1,0,0.40057746,5579 -240751,O=C(COc1ccccc1)OCc1cc(-c2ccco2)on1,0,0.2935875,9028 -240752,Cc1ccc(C(=O)NCC(=O)NCc2ccccn2)cc1C,0,0.07983074,22504 -240771,CN(C(=O)CSc1nnc(C2CC2)n1C1CC1)C1(C#N)CCCCC1,0,0.14365199,18357 -240801,COc1ccc(C(=O)COC(=O)c2ccccn2)cc1OC,0,0.14648734,18148 -240808,COc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1OC,0,0.20968115,13473 -240810,CCCCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08472592,22280 -240813,O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.07897653,22543 -240816,O=C(COC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,0,0.14601998,18187 -240837,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.3500747,7029 -240858,O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.62148935,1829 -240860,C=CCSc1nnc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)s1,0,0.1411706,18556 -240866,CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.14823326,18012 -240875,Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1,0,0.16511922,16687 -240900,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1,0,0.1125625,20607 -240909,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(C)c1,0,0.257309,10641 -240911,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCCCC1,0,0.09789142,21585 -240932,CCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.11989224,20122 -240936,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1ccccc1F,0,0.15415299,17520 -240938,COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC,0,0.1004326,21435 -240941,COc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1OC,0,0.14244266,18453 -240944,COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)CC2)cc1,0,0.19809443,14266 -240955,O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1ccc(F)cc1,0,0.1193065,20174 -240961,Cc1noc(C)c1S(=O)(=O)NCc1ccc(CN(C)C)cc1,0,0.22507036,12460 -240965,COc1ccc(C(CNC(=O)CCC(=O)c2ccc(C)s2)N2CCOCC2)cc1,0,0.14045408,18606 -240982,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.2225665,12604 -240994,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1,0,0.057698235,23123 -241035,COCCNCc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C,0,0.31176972,8341 -241057,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.12777163,19548 -241074,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.12520431,19742 -241079,CC(OC(=O)c1ccc2ncsc2c1)C(=O)N(C)C1CCCCC1,0,0.19867226,14220 -241081,COc1ccc(CC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1,0,0.26002768,10500 -241082,Cc1ccc(C(=O)NNC(=O)c2cc(C)nc3ccccc23)cc1,0,0.37652832,6236 -241087,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(O)c(O)c1,0,0.23317687,12011 -241108,O=C(NCC1CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.1345296,19086 -241123,CCc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.1148568,20473 -241138,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccc(F)cc1,0,0.20187584,13982 -241147,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09994917,21462 -241155,O=C(NC1CCCCC1)c1cccc(N2C(=O)CCC2=O)c1,0,0.12350775,19870 -241186,C[NH+]1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.27840152,9638 -241188,CCCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.25953656,10526 -241208,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.086111054,22210 -241210,Cc1ccc(CNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.12534349,19734 -241237,Cc1cccc(C)c1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.059963048,23088 -241254,O=C(c1cccc(Br)c1)c1coc2ccc(O)cc12,0,0.7373054,770 -241261,O=C(COC(=O)c1ccccc1O)Nc1ccc(N2CCOCC2)cc1,0,0.16384296,16780 -241281,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.26580387,10231 -241294,CC(NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O)c1ccccc1,0,0.059457947,23097 -241298,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2ccccc2)CC1,0,0.09793215,21583 -241305,CCc1onc(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.21050327,13425 -241323,CCCCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.19705456,14335 -241340,COc1ccc(CN(C)C(=O)CNC(=O)c2cccs2)c(OC)c1,0,0.088499874,22094 -241347,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCC2CCCO2)CC1,0,0.13881151,18757 -241349,Cc1ccc(-c2noc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)n2)cc1,0,0.21622418,13046 -241358,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.0662645,22948 -241372,NC(=O)N(N)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.1896484,14847 -241379,COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.25254747,10917 -241383,COc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.2540208,10831 -241422,COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1,0,0.27048826,10023 -241431,CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.18311721,15305 -241439,Cn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccco1,0,0.07923555,22531 -241466,Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19289236,14614 -241474,Cc1cc(NC(=O)COc2ccccc2C#N)no1,0,0.21702431,12980 -241479,CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.13145594,19296 -241483,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.11401985,20512 -241498,COC(=O)c1c(C(=O)c2ccc(Br)cc2)n(C)c2ccccc12,0,0.5993323,2080 -241545,CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.08356713,22336 -241547,COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OC,0,0.22934791,12220 -241562,Cc1nc(SC(C)C(=O)NC2CCCC2)c2ccccc2n1,0,0.2566268,10675 -241577,CCc1sc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1C,0,0.3208813,7984 -241591,Cc1cccc(C(=O)Nc2ccn(C)n2)c1,0,0.15500331,17454 -241604,O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.0830019,22366 -241611,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18625832,15074 -241632,[S-]c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.4538749,4346 -241636,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)noc2C)c1C,0,0.30978248,8404 -241639,Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)o1,0,0.16747826,16504 -241645,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.53191274,3015 -241654,COc1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.08003303,22498 -241657,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.07553743,22676 -241676,Cc1cccc(NC(=O)c2ccccc2SCc2ccc(F)cc2)n1,0,0.6166258,1873 -241684,Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)[nH]c1=O,0,0.13862523,18778 -241694,CC(Sc1nnnn1C1CC1)C(=O)N1CC(=O)Nc2ccccc21,0,0.13964422,18672 -241707,CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.714638,946 -241724,CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11961094,20145 -241728,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1cccc2ccccc12,0,0.1128951,20585 -241729,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1C(=O)O,0,0.1162255,20378 -241746,CC(Sc1ccccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.13412304,19112 -241757,O=C(O)CCC(=O)Nc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1,0,0.67789805,1237 -241787,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)c(OC)c1,0,0.12815167,19517 -241800,COc1ccc(Cl)cc1C(=O)NCC1(N2CCOCC2)CCCCC1,0,0.15701808,17290 -241802,Cc1n[nH]c(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.1629876,16846 -241816,NC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.23296352,12020 -241820,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0,0.4681197,4088 -241829,Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1,0,0.23065543,12160 -241832,CC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.3567774,6818 -241836,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC)c(OC)c1,0,0.15180664,17725 -241844,COCC(C)n1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.16181321,16934 -241846,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15953754,17107 -241870,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.07274155,22762 -241905,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccccc2)c1Cl,0,0.33048594,7641 -241909,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1,0,0.24680269,11227 -241913,Cc1cccc(NC(=O)COC(=O)CSc2ccccc2)c1C,0,0.11524495,20441 -241919,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C=O)CC1,0,0.33193782,7583 -241946,CCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.23339042,12002 -241972,Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccccc3F)nc2n1,0,0.07413599,22715 -242005,O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.15272844,17642 -242025,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)cc1Cl,0,0.12135598,20026 -242031,CN1CCC(N(C)C(=O)COc2ccccc2Cl)CC1,0,0.19756159,14305 -242034,Cc1cc(C(=O)NCC(=O)OCC(=O)NCC2CCCO2)ccc1[N+](=O)[O-],0,0.053788222,23187 -242035,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O,0,0.21202612,13333 -242041,O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09560606,21711 -242042,CCOC(=O)Cc1csc(SCC(=O)NC2CCCC2)n1,0,0.059665605,23092 -242059,O=C(CCC(=O)c1cccs1)OCc1ccc([N+](=O)[O-])cc1,0,0.2859155,9340 -242061,COc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1,0,0.061936285,23045 -242069,NC(=O)c1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.04927932,23243 -242089,COc1cccc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.078568704,22563 -242102,CCOC(=O)c1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(C)nc1C,0,0.20298758,13908 -242117,CCN(CC)c1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1,0,0.122378506,19943 -242127,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.12457964,19783 -242134,O=C1COc2ccc(C(=O)COC(=O)c3c(F)cccc3Cl)cc2N1,0,0.25553167,10739 -242175,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1C(F)(F)F,0,0.15756929,17249 -242177,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.18856242,14921 -242186,Cc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1,0,0.1822019,15383 -242192,COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc1,0,0.5585228,2643 -242197,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)s1,0,0.10873593,20896 -242207,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccnc3)c2)cc1,0,0.19927883,14168 -242221,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1,0,0.22325794,12557 -242225,Cc1ccc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.050896782,23222 -242245,Cc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)c(C)o1,0,0.22111823,12690 -242250,COc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC#N,0,0.16979161,16322 -242269,NC(=O)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CC1,0,0.09920924,21513 -242277,CC(C)(C)NC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.046938404,23267 -242302,CN1CCC(N(C)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1,0,0.59941036,2079 -242321,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1,0,0.1288985,19465 -242322,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.14659806,18145 -242339,CCC(C(=O)OCC(=O)c1ccc(OC)cc1OC)c1ccccc1,0,0.25930983,10543 -242342,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)ccc1OCC#N,0,0.096900254,21636 -242350,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1,0,0.11240935,20623 -242356,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1c(C)cc(Cl)cc1C,0,0.46508402,4148 -242362,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)nn12,0,0.07592941,22661 -242377,Cn1cnnc1SCC(=O)NC(=O)NCc1ccccc1,0,0.14510621,18254 -242383,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1,0,0.25109485,11008 -242385,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22407529,12513 -242389,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3,0,0.22822706,12286 -242395,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccs1,0,0.45165887,4391 -242401,COc1ccc(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.08607905,22215 -242411,CSCCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.1028909,21270 -242418,COc1cccc(/C=N/NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1O,0,0.8739294,136 -242420,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCC1,0,0.1372949,18888 -242438,O=C(CN1CCCCC1)NC(=O)NC1CCCCC1,0,0.25281522,10893 -242442,N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.1592274,17128 -242459,CN(C(=O)Cn1c(=O)oc2ccccc21)C1CCCCC1,0,0.13887928,18753 -242476,CCOc1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)CC1=O,0,0.19844112,14242 -242482,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.25576302,10728 -242521,CC1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.2500266,11064 -242527,O=C(CNC(=O)c1ccccc1F)OCc1nc2ccc(Cl)cc2n1CCO,0,0.2570567,10652 -242556,Cc1nc(SC(C)C(=O)NC2CCCC2)c(C#N)c(C)c1C,0,0.37763762,6191 -242557,CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09601557,21686 -242568,COc1ccc(C(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1OC,0,0.055563115,23157 -242573,COc1ccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1,0,0.14222275,18473 -242579,O=C(CN(Cc1ccco1)C(=O)c1cccc(F)c1)Nc1ccccc1C(F)(F)F,0,0.34022677,7316 -242582,Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.0731263,22749 -242601,Cc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)ccc1Br,0,0.15462483,17481 -242603,CC1CC(C)CN(C(=O)COC(=O)c2cn(C)c3ccccc23)C1,0,0.10065058,21417 -242610,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCC1,0,0.10294978,21265 -242612,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.06611392,22957 -242613,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2c1C,0,0.3227433,7913 -242625,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1cccc(C(C)=O)c1,0,0.19691259,14344 -242626,CC(C)CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.069916755,22850 -242644,COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ccc1C,0,0.5694295,2487 -242657,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.0553677,23163 -242662,CC(=O)c1sc(NC(=O)c2oc3ccc(F)cc3c2C)nc1C,0,0.6982393,1091 -242664,O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13343121,19160 -242665,CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.068052545,22900 -242666,COc1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.15840709,17184 -242694,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1,0,0.24637632,11245 -242699,COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.18520993,15150 -242705,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.3539211,6905 -242715,COc1ccc(C(C)=O)c(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1,0,0.19367072,14550 -242716,CN(Cc1ccccc1Cl)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.11879689,20209 -242734,Cc1cccc(N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c1C,0,0.10414742,21189 -242739,Cc1cccc(NC(=O)CN(C)C(=O)C2CC2)c1C,0,0.09277649,21865 -242752,COc1cc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)ccc1NC(C)=O,0,0.26631686,10198 -242763,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)NCc1ccco1,0,0.18257135,15350 -242768,O=C(CNC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O,0,0.16830066,16442 -242769,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1,0,0.16988352,16319 -242771,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2CCO)cc1,0,0.11793199,20268 -242778,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.1425629,18446 -242780,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1,0,0.0632142,23024 -242790,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.23969807,11631 -242834,Cc1ccc(C)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.6033872,2028 -242840,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2)cc1,0,0.6058047,2006 -242850,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.096008815,21688 -242858,COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.05090644,23221 -242886,O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18955815,14857 -242888,COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c3ccccc3n2)cc(OC)c1OC,0,0.6169344,1870 -242889,COc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.06973357,22857 -242895,CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.15514998,17446 -242899,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1,0,0.14324415,18396 -242900,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)cc1,0,0.32780764,7739 -242901,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08792585,22124 -242904,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NC1CC1,0,0.27170134,9967 -242907,Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1C,0,0.25174138,10967 -242933,O=C(CSc1nnc(NC2CC2)s1)Nc1ccc(N2CCOCC2)cc1,0,0.1285603,19489 -242946,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.18509185,15165 -242957,COc1ccc(C)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.4668131,4121 -242965,CN(Cc1ccc(F)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.30162105,8706 -242966,COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.15522546,17439 -242986,COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,0,0.15667687,17325 -242988,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(C(F)(F)F)cc1,0,0.10149978,21369 -242996,CC1CCCC(C)N1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18025742,15506 -243003,COc1cc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)cc(OC)c1OC,0,0.77544767,526 -243015,NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.07937326,22524 -243036,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.38409358,6025 -243048,Cn1c(CC(=O)NNC(=O)c2ccc(F)cc2Cl)nc2ccccc21,0,0.37067232,6396 -243050,CCOc1c(Br)cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC,0,0.3725593,6351 -243071,Cc1cc(C)cc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1,0,0.14308687,18409 -243086,CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4O)CC3)c([N+](=O)[O-])c2)CC1,0,0.40818614,5406 -243087,Cc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1C,0,0.1459525,18191 -243102,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2560714,10709 -243105,COc1ccc(Cl)cc1C(=O)OCC(=O)NCc1cccs1,0,0.21098419,13398 -243108,COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1,0,0.118846744,20205 -243109,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(OC(F)F)cc3)CC2)cc1,0,0.13522376,19038 -243110,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCC1=CCCCC1,0,0.114914104,20471 -243130,Cc1ccc(C)c(OCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1,0,0.16876656,16398 -243133,CC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.11947861,20155 -243139,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCc1ccncc1,0,0.07436006,22708 -243171,O=C(C1CCC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.084647894,22287 -243178,Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccccn2)c1,0,0.12679859,19634 -243196,COc1cc(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c(OC)cc1NC(=O)c1ccccc1,0,0.48647818,3746 -243201,CCCCN(C(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1,0,0.23743927,11775 -243204,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccc(Cl)cc1,0,0.24153897,11518 -243209,Cn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O,0,0.20109367,14042 -243210,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc(F)c1,0,0.13067769,19346 -243242,O=C(c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.31443042,8231 -243253,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.08279068,22380 -243268,NC(=O)c1ccccc1OCC(=O)Nc1cccnc1Cl,0,0.13916169,18724 -243275,CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1300912,19383 -243303,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccs1,0,0.21593942,13066 -243304,CC1CN(C(=O)C(C)OC(=O)c2ccc3ncsc3c2)CC(C)O1,0,0.16702348,16536 -243323,COc1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCC2,0,0.23506804,11908 -243325,CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.09015941,22004 -243338,COc1cc(OC)cc(C(=O)NCC(=O)OCc2ccc(Cl)c(Cl)c2)c1,0,0.40106577,5563 -243339,Cn1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)n1,0,0.19629122,14387 -243353,CN1C(=O)N(CC(=O)Nc2sccc2C(N)=O)C(=O)C12CCCCC2,0,0.14394155,18338 -243358,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccc(Br)cc1F,0,0.21834326,12886 -243361,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.13458072,19082 -243390,Cc1cc(C)n2nc(SC(C)C(=O)N3CCOCC3)nc2n1,0,0.048638295,23249 -243394,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.19442075,14503 -243395,Cc1csc(NC(=O)C(C)Oc2ccc(Cl)cc2C)n1,0,0.41420332,5276 -243418,O=C(COC(=O)c1cccnc1SC(F)F)NC1CC1,0,0.08189946,22415 -243423,O=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.137153,18900 -243427,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1,0,0.3161666,8169 -243432,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)c1,0,0.06435548,23003 -243441,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,0,0.3253627,7834 -243442,Cc1cccc(NC(=O)CN(C)C(=O)C2CCCC2)c1C,0,0.13187025,19263 -243447,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1,0,0.2459194,11266 -243461,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2=COCCO2)c1C,0,0.23785475,11744 -243469,CC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1Cl,0,0.18019848,15512 -243477,COc1ccc(N2CCN(C(=O)COC(=O)CSc3ccccc3)CC2)cc1,0,0.07643961,22641 -243483,CCCCn1c(N)c(N(CC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.10562606,21097 -243515,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)n1,0,0.22306226,12567 -243516,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)Cc2ccccc2C)c(C)c1,0,0.093269184,21843 -243518,COc1ccccc1CN(C)C(=O)CN1CCN(C(=O)c2cccs2)CC1,0,0.113541886,20540 -243523,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccc(F)cc1,0,0.22202455,12637 -243578,COCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)o2)sc(C(N)=O)c1C,0,0.26198974,10401 -243593,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCC1,0,0.12254816,19931 -243596,COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10992397,20803 -243601,COc1ccc2ccc(OCC(=O)NCC3CCCO3)cc2c1,0,0.2639551,10312 -243606,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc1,0,0.08685148,22176 -243617,Cc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C,0,0.061611023,23054 -243627,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.4010594,5564 -243646,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2OC)c1,0,0.36655247,6525 -243660,COc1cccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1OC,0,0.15880235,17151 -243674,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1,0,0.1186399,20218 -243696,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc1,0,0.23296165,12021 -243709,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.16445452,16734 -243722,CCCCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06919251,22871 -243724,C=CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O,0,0.2239356,12519 -243726,O=C(OCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.34155837,7280 -243734,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(C(C)C)cc3)CC2)cc1,0,0.14544386,18228 -243735,COc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17308207,16063 -243755,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.09615104,21678 -243763,COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1O,0,0.50144553,3493 -243776,O=C(COC(=O)CNC(=O)c1ccccc1F)NC12CC3CC(CC(C3)C1)C2,0,0.050003704,23234 -243789,O=C(CCCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15375283,17557 -243791,CCCN(CC(=O)Nc1ccccc1OC)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.28691888,9304 -243792,CC1CCC(NC(=O)COC(=O)c2ccc3ncsc3c2)CC1,0,0.11383627,20525 -243799,Cc1ccc(Cn2nc(C)c(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2Cl)cc1,0,0.6486195,1534 -243812,Cn1c(SCC(=O)NC2CCCC2)nnc1C(F)(F)F,0,0.10596732,21071 -243828,CC(=O)c1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2021074,13962 -243855,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.06944437,22863 -243880,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(C(=O)c2ccco2)CC1,0,0.0994075,21497 -243881,COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.17708573,15765 -243889,COc1cccc(CNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.2305296,12164 -243907,COc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.13875666,18765 -243942,COc1ccc(C(=O)NNC(=O)COC(=O)c2sccc2C)cc1,0,0.091245756,21942 -244015,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC(C)O1,0,0.1575573,17251 -244038,CCCNC(=O)C1CN(S(=O)(=O)c2ccc(Cl)s2)c2ccccc2O1,0,0.30200517,8694 -244045,CSc1ccccc1NC(=O)CN(C)CC(=O)c1c(C)[nH]c2ccccc12,0,0.41025248,5360 -244053,COc1cccc(NC(=O)CN(C)CC(=O)c2c(C)[nH]c3ccccc23)c1,0,0.40098608,5570 -244062,COc1cc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)cc(OC)c1OC,0,0.38676506,5953 -244064,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c(C)c1,0,0.2764584,9732 -244078,COc1cccc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.12103637,20051 -244080,COc1cccc(OC)c1C(=O)OCC(=O)NC1CCCCCC1,0,0.08988404,22021 -244088,Nc1cc(N)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.15617234,17369 -244090,CC(OC(=O)Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.2364285,11832 -244093,CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.19370803,14546 -244098,COc1ccccc1N1CC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)CC1=O,0,0.42729956,4957 -244109,CCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.13782434,18844 -244114,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0,0.3491097,7056 -244134,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1,0,0.07903285,22540 -244135,CC[C@H](C)C(N)c1cn(C(CCCN=C(N)N)C(=O)N2CCNCC2)nn1,0,0.047679786,23260 -244142,CC(C)(C)OC(=O)NCCCCCO,0,0.1395289,18688 -244144,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,0,0.10108407,21392 -244148,C[C@H](O)CC(=O)[O-],0,0.16652438,16572 -244159,CNCC(=O)O,0,0.13904266,18740 -244165,CCOc1ccc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)cc1OCC,0,0.32429272,7862 -244166,CSc1ccc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.18819116,14943 -244200,CC(C)(C)OC(=O)N1CCC[C@@H]1CO,0,0.121288195,20031 -244203,Cc1cc(O)cc2c1O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2,0,0.3620067,6649 -244244,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.3988421,5630 -244245,C[C@@H](O)CC(=O)[O-],0,0.16652438,16573 -244252,C#CCOC(=O)C1=CCCN(C)C1,0,0.21888451,12852 -244266,N#Cc1ccc(OCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.2220837,12635 -244269,O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1,1,0.9543535,16 -244273,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C,0,0.16294983,16848 -244294,O=C(O)c1ccc([Hg]Cl)cc1,0,0.16255447,16875 -244300,C=CCSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.14306568,18413 -244318,Cc1cccc(OCCNC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)c1,0,0.16899785,16378 -244320,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1,0,0.5358403,2955 -244323,COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1,0,0.309202,8421 -244324,NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1,0,0.0940507,21802 -244330,CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1)C1CC1,0,0.11795035,20266 -244354,CCC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.10639537,21048 -244370,N#Cc1ccccc1OCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.13944604,18698 -244409,CCN(C(=O)COC(=O)c1cn(C)c2ccccc12)c1ccc(F)cc1,0,0.29822126,8842 -244411,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.0893258,22052 -244425,O=C(COC(=O)c1ccc2ccccc2c1O)NCc1ccccc1,0,0.3439894,7197 -244428,Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)no1,0,0.0805245,22479 -244438,CCOc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.29228404,9084 -244442,COC(=O)c1ccc(NC(=O)CCN2C(=O)NC(C)(C)C2=O)cc1,0,0.10782763,20951 -244455,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.14209026,18484 -244464,COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1F,0,0.16281082,16854 -244483,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.2433965,11410 -244496,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccc(C(F)(F)F)c1,0,0.17509745,15896 -244523,CC(Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16535203,16675 -244533,CCc1ccccc1NC(=O)CN1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.27040553,10033 -244538,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCc2ccc3c(c2)OCCO3)cc1,0,0.08043204,22483 -244539,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.20149474,14009 -244560,COCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.140216,18624 -244565,CC1Cc2ccccc2N1C(=O)C(C)n1cc(C(F)(F)F)cc(Cl)c1=O,0,0.36048627,6687 -244575,O=C(NC1CCC(O)CC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.1315251,19290 -244585,O=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1,0,0.108621836,20903 -244589,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccc(F)cc2s1,0,0.32254815,7923 -244604,COc1cccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.16920085,16361 -244609,COCCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C,0,0.17050679,16271 -244618,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SC,0,0.12572728,19705 -244620,COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,0,0.44331554,4584 -244621,CC1CC(C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1,0,0.1179946,20264 -244622,Cc1cccc2sc(NC(=O)Cn3c(C)csc3=O)nc12,0,0.425835,4992 -244628,CC(Oc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1,0,0.20421372,13839 -244637,COc1ccccc1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.33192092,7584 -244639,O=C(COC(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.13587774,18993 -244643,NS(=O)(=O)c1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc1,0,0.16735412,16514 -244644,COc1cc(OC)cc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1,0,0.23728827,11785 -244655,COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C,0,0.24505626,11313 -244671,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.16882282,16391 -244684,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)C1,0,0.23722667,11790 -244685,COc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc1,0,0.46023852,4224 -244686,Cc1cccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)c1,0,0.5117278,3328 -244695,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(C)(C4CC4)C3=O)CC2)cc1,0,0.07931018,22529 -244696,CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccccc1,0,0.20648251,13662 -244697,NC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1,0,0.15565652,17409 -244704,CCOc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,0,0.1362978,18963 -244712,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)c1nc2ccccc2[nH]1,0,0.09966008,21482 -244738,O=C(COC(=O)COc1ccccc1)NCCC1=CCCCC1,0,0.073497,22738 -244745,O=C(OC1CCOC1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.2513069,10991 -244756,Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1,0,0.09476361,21766 -244780,COc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1S(=O)(=O)N1CCOCC1,0,0.27563864,9778 -244783,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.2326058,12038 -244790,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2C)ccc1N1CCOCC1,0,0.5656232,2535 -244796,COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3cc(C)cc(C)c3)CC2)c1,0,0.14428937,18309 -244804,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1S(C)(=O)=O,0,0.25255525,10915 -244821,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Br)cc1,0,0.21358354,13227 -244824,COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1OC,0,0.09415749,21796 -244828,COC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.111607075,20674 -244842,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,0,0.19489367,14472 -244849,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2,0,0.09830228,21558 -244859,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.11890505,20201 -244860,NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1,0,0.12853698,19491 -244863,COc1cc(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc1OC,0,0.24629174,11250 -244869,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.19119973,14737 -244884,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCOC1=O,0,0.12351254,19867 -244898,COC(=O)c1cccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.09070098,21974 -244900,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccs2)c2ccccc2)cc1,0,0.15718539,17275 -244925,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5264424,3118 -244940,CC(C)Oc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.10244681,21304 -244949,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17251731,16111 -244950,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)OCCCO2,0,0.28567523,9348 -244951,O=C(COC(=O)c1ccc(F)cc1Cl)NCc1ccco1,0,0.13905965,18738 -244970,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12637849,19667 -244984,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.2896975,9198 -244991,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1,0,0.12430564,19804 -244993,CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1,0,0.20909698,13510 -245000,CC1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.14150313,18528 -245007,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.12696086,19612 -245008,Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)oc2ccc(F)cc12,0,0.35539076,6866 -245012,CC(C)(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1,0,0.1099476,20801 -245016,Cc1cc(S(=O)(=O)N2CCN(CC(=O)N(C)Cc3ccccc3)CC2)ccc1Br,0,0.19359134,14561 -245028,COc1cc(OC)cc(C(=O)NNC(=O)CCCOc2ccc(C(C)=O)cc2)c1,0,0.11881297,20207 -245036,COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccccc2)cn1N,0,0.39711988,5664 -245044,CC1(C)Cc2cccc(OCC(=O)OCc3nnc(-c4ccccc4)o3)c2O1,0,0.2569512,10656 -245045,C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CCCCC1,0,0.13183495,19267 -245083,CC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NCC2CCCO2)c1,0,0.1552176,17441 -245097,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc3ccccc23)c1,0,0.15868591,17158 -245108,CC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.16131486,16967 -245116,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1,0,0.23874746,11698 -245135,COCc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.14589177,18198 -245156,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2F)cc1,0,0.19742219,14314 -245187,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1,0,0.15154023,17747 -245189,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccccc1Cl,0,0.096061796,21684 -245190,CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.24579518,11271 -245194,Cc1nnc(SCC(=O)NCC2COc3ccccc3O2)s1,0,0.085094735,22259 -245198,CCOc1ccccc1OCCCC(=O)ON=C(N)c1ccccc1,0,0.32619578,7796 -245200,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1,0,0.09609447,21681 -245204,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1cccc(Cl)c1,0,0.5182223,3236 -245217,O=C(O)c1cccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,0,0.20222312,13952 -245242,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1,0,0.24553123,11279 -245249,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCc1ccccc1,0,0.07410942,22717 -245253,Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2c1C,0,0.2775332,9682 -245255,Cc1cc(C)c(NC(=O)CNC(=O)CN(C)Cc2ccc(Br)s2)c(C)c1,0,0.31093854,8373 -245262,COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)CCC2,0,0.16928434,16355 -245263,CCCN(C(=O)COC(=O)c1nc2nccc(C)n2n1)C1CCS(=O)(=O)C1,0,0.07190609,22786 -245267,C=CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C,0,0.19651991,14373 -245277,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.19200164,14679 -245289,Cc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C,0,0.40069687,5575 -245292,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCC1,0,0.1207419,20072 -245315,Cc1cccc(NC(=O)COC(=O)c2cc(C)n(C3CC3)c2C)c1,0,0.18592922,15098 -245322,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1ccccc1,0,0.19183372,14696 -245333,O=C(CCNC(=O)c1ccc(Br)cc1)NC1CCCCCC1,0,0.067779206,22907 -245345,O=C(COC(=O)c1cccc(Cl)c1Cl)NCc1cccs1,0,0.13869718,18770 -245348,O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.2477159,11187 -245376,COc1ccc(N2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)cc1,0,0.107786186,20954 -245381,CCCn1c(N)c(C(=O)CSc2nnc(N)s2)c(=O)[nH]c1=O,0,0.24129075,11534 -245401,C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.19615427,14395 -245408,O=C(OCC(=O)N1CCc2ccccc21)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19680427,14350 -245409,Cc1cccc(C)c1NC(=O)CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.1596633,17095 -245421,Cn1cccc1CC(=O)NNC(=O)Nc1ccccc1F,0,0.10424904,21185 -245429,CCOc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(CC)CC,0,0.21526875,13106 -245436,CC(C)c1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.11542862,20423 -245440,COc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.16478354,16712 -245450,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.27763906,9676 -245474,O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.6558854,1461 -245484,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1,0,0.107586436,20969 -245487,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.21209452,13331 -245510,CC(=O)c1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(F)c1,0,0.18388338,15245 -245512,C=CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)s1,0,0.20548736,13740 -245519,N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.12651077,19660 -245531,CCCCC1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1,0,0.26841828,10119 -245533,N#Cc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.096335776,21668 -245541,N#Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.15740295,17261 -245550,CC(C)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.10216221,21326 -245558,CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.09392146,21812 -245560,CC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,0,0.16652055,16574 -245561,CN(C)c1cccc(C(=O)NNC(=O)/C=C/c2cccs2)c1,0,0.26267105,10372 -245575,Nc1c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)[nH]c(=O)n1C1CC1,0,0.16802761,16463 -245587,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1,0,0.07621257,22650 -245588,COc1ccc(-c2nc(SC(C)C(=O)NC3CC3)n[nH]2)cc1,0,0.14839104,17998 -245595,Cc1cccc(N2CC(C(=O)NCC3COc4ccccc4O3)CC2=O)c1C,0,0.19882134,14205 -245608,O=C(OCC(=O)N1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.20096456,14051 -245626,O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ccc2c(c1)OCO2,0,0.15234067,17678 -245633,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1,0,0.1772457,15758 -245645,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(C)cn2)c1C,0,0.22883615,12243 -245677,O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.124559514,19785 -245683,O=C(CNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccccc1Br,1,0.53924006,2911 -245684,Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)oc2ccccc12,0,0.2631681,10345 -245707,CC(C)CN1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.17264928,16096 -245718,CCNS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NCC2CCCCC2)c1,0,0.08726409,22155 -245745,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2)c1,0,0.1598114,17078 -245751,O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10548887,21103 -245754,CCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.1383818,18792 -245762,CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CCCCC1,0,0.12869456,19477 -245780,Cc1ccc2c(c1)CCCN2CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17879888,15622 -245790,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.2500487,11061 -245795,Nc1c(C(=O)CSc2nc(-c3ccccc3)cs2)c(=O)[nH]c(=O)n1C1CC1,0,0.21108884,13388 -245803,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Br)cc1F,0,0.10145707,21371 -245804,N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1,0,0.17618066,15827 -245810,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(OC(F)F)cc1,0,0.21001448,13452 -245815,O=C(O)c1ccc(OS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.22815739,12289 -245828,COC(=O)c1cccc(NC(=O)C2CCCN2C(=O)c2cccs2)c1,0,0.14787233,18048 -245836,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cn3)o2)c1,0,0.50670356,3402 -245840,CN1CCN(C(=O)c2cc3ccccc3cc2O)CC1,0,0.26382285,10316 -245844,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.1411023,18560 -245847,O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(Cl)c1,0,0.2245488,12485 -245848,O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(OC(F)F)cc1,0,0.21003704,13450 -245866,CCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.5892988,2208 -245868,COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O,0,0.148996,17954 -245884,CCN(C(=O)COC(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21)C1CCS(=O)(=O)C1,0,0.1474753,18077 -245903,CC(=O)c1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.12732066,19586 -245905,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2c(Cl)cccc2c1C,0,0.5108441,3342 -245910,CCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC,0,0.14823379,18011 -245918,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)c1,0,0.17973503,15546 -245920,CCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c2ccccc2c1=O,0,0.5082746,3379 -245923,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)c(Cl)c1,0,0.10851936,20907 -245926,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.16220951,16903 -245963,CC(=O)c1cccc(NC(=O)C(C)OC(=O)/C=C/c2cccs2)c1,0,0.16320564,16829 -245983,O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.37386268,6307 -245990,O=C(COC(=O)c1ccc(O)cc1)NCCc1c[nH]c2ccccc12,0,0.1503556,17848 -246019,CC(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1C(=O)C2CC=CCC2C1=O,0,0.27186653,9961 -246073,CC1CCC(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)CC1,0,0.074438095,22704 -246095,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1,0,0.20126605,14027 -246113,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1,0,0.1480924,18024 -246121,COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)NCc2ccco2)CC1,0,0.30556116,8556 -246122,CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1,0,0.35019156,7020 -246131,COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.32306275,7906 -246132,CCOc1ccccc1OCC(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.31029937,8391 -246133,N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1,0,0.06658974,22938 -246176,COc1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.098223016,21566 -246180,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)N(C)C1CCCCC1,0,0.09940554,21499 -246188,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.04676485,23268 -246194,Cc1sc2nc(CSCC(=O)Nc3cc(F)ccc3F)[nH]c(=O)c2c1C,0,0.48695368,3737 -246197,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1,0,0.21287228,13280 -246203,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.19582705,14420 -246207,CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccco2)cc1OCC,0,0.29177555,9095 -246211,Cc1ccc(S(=O)(=O)N2CCN(CCOc3c(Cl)cccc3Cl)CC2)cc1C,0,0.5505193,2761 -246222,C=CCNc1nc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cs1,0,0.25821528,10592 -246230,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.21101299,13394 -246240,COc1ccc(Cl)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.37596217,6256 -246260,CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.10594897,21072 -246263,Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1,0,0.30890766,8432 -246277,COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1,0,0.064966545,22985 -246281,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccco1,0,0.034278326,23336 -246284,COc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OC,0,0.09824575,21564 -246292,COc1ccc(CCNC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC,0,0.09094482,21958 -246305,CC(=O)C(Cc1ccccc1)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.24060482,11572 -246312,COC(=O)c1ccc(COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18377106,15255 -246320,COc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1,0,0.20645717,13665 -246340,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)o3)CC2)cc1,0,0.15871432,17156 -246351,C/C(=N\NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccn1,0,0.568877,2493 -246352,O=C(COc1ccccc1)OCC(=O)c1ccc(O)cc1O,0,0.23513672,11904 -246354,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)COCC3CCCO3)CC2)cc1,0,0.2178957,12921 -246385,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.16130628,16969 -246407,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)c1ccccc1,0,0.14397903,18335 -246409,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.12753682,19571 -246415,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.17043371,16279 -246417,CC1CN(S(=O)(=O)c2cccc(C(=O)N(C)C3CCN(C)CC3)c2)CC(C)O1,0,0.12321337,19886 -246434,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.15463603,17477 -246437,COc1ccc(Nc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)s2)cc1,0,0.12896298,19461 -246438,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCCc1ccc(F)cc1,0,0.07155235,22798 -246442,CC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.13607557,18981 -246446,CC(=O)c1cccc(OCC(=O)NC2CCCCCC2)c1,0,0.1197045,20137 -246447,Cc1noc(C)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.22744317,12328 -246448,COc1cc(OC)cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1,0,0.11861099,20222 -246471,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(CC(C)C)c2Cl)c1,0,0.11752833,20296 -246473,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)c1,0,0.12373726,19849 -246489,O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2116361,13363 -246509,CCOc1ccc(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.061438944,23062 -246536,COc1ccc(CCNC(=O)COC(=O)c2sc(C)nc2C)cc1,0,0.08572507,22228 -246571,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C)cc3)c2)CC1,0,0.27826634,9647 -246576,Cc1ccc(C)c(N2N=C(C(=O)Nc3cccnc3)CCC2=O)c1,0,0.21479343,13143 -246591,O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13518295,19042 -246606,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1,0,0.27059928,10018 -246607,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c1,0,0.21539588,13097 -246618,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.10566914,21096 -246625,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CSC3(C)CCC(=O)N23)ccc1C,0,0.08070697,22468 -246629,CCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2)NC(=O)NC1C,0,0.39734614,5661 -246634,COc1cc(C(=O)N2CCN(c3ccccc3O)CC2)ccc1OCC(=O)N1CCOCC1,0,0.14209907,18483 -246640,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCSC)CC1,0,0.16279075,16857 -246646,COc1cccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)c1,0,0.11152793,20676 -246653,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.11047628,20763 -246661,CC(CNC(=O)COC(=O)c1cccs1)c1ccccc1,0,0.12452736,19790 -246665,CCC(C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1,0,0.20867446,13528 -246666,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.13343826,19158 -246677,COc1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1,0,0.2623609,10389 -246703,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3C)CC2)c(C)c1,0,0.13069648,19343 -246713,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(Cl)c1OC,0,0.079398766,22523 -246714,COc1cc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC,0,0.13764134,18859 -246717,CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13001926,19388 -246726,COC(=O)c1ccc(CNC(=O)CSC(C)C(=O)Nc2cc(C)on2)cc1,0,0.08223872,22400 -246732,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NC1CCCC1,0,0.12961857,19417 -246739,NC(=O)c1ccsc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.109578416,20835 -246742,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1,0,0.15080197,17809 -246753,Cc1csc(NC(=O)c2cc(C)on2)n1,0,0.23972818,11629 -246755,CC(C)c1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,0,0.08951772,22037 -246757,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O,0,0.08857922,22088 -246769,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10406594,21197 -246777,O=C(CC1OC(=O)c2ccccc21)NNC(=O)c1ccc(F)cc1,0,0.1318123,19268 -246790,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.08435555,22303 -246804,CC(C)Cc1nnc(NC(=O)C2=COCCO2)s1,0,0.15187183,17716 -246820,COc1cc(C(=O)NC(C)c2cc(C)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.13488078,19066 -246822,COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cccnc2)c(Cl)cc1Cl,0,0.48733202,3729 -246829,Cc1ccc(C(=O)NNC(=O)COC(=O)COc2ccccc2C#N)cc1,0,0.07652128,22638 -246862,O=C(COC(=O)c1ccc(O)cc1O)NC(=O)c1ccccc1,0,0.22459032,12481 -246864,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.109701306,20821 -246890,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.13147835,19293 -246905,COc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.26900443,10096 -246918,N#Cc1cccc(S(=O)(=O)NCCOc2ccccc2F)c1,0,0.25024968,11053 -246938,COc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.06928408,22868 -246951,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.088158,22116 -246952,CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc2c1=O,0,0.17325851,16045 -246959,Cc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)CSC3=O)n2C)cc1,0,0.08613798,22206 -247006,Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.060515374,23082 -247042,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccncc1,0,0.32124862,7962 -247055,Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.13078554,19334 -247074,COc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1OC,0,0.23305213,12014 -247080,CC(=O)c1cccc(NC(=O)COc2cc(C)on2)c1,0,0.13979702,18658 -247083,CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.22537361,12441 -247103,COc1ccc(OC)c(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.22099146,12701 -247114,Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.12773916,19553 -247120,CCCCC1CCc2[nH]nc(C(=O)O)c2C1,0,0.174779,15922 -247130,COC(=O)c1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(C(=O)OC)c1,0,0.1857268,15118 -247131,Cn1cc(C(=O)OCC(=O)N2CCCC2)c2ccccc21,0,0.1016841,21361 -247185,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C,0,0.15431131,17514 -247186,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.08243955,22393 -247187,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.4240014,5051 -247193,COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3C)c2)cn1,0,0.21061955,13419 -247198,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.19985402,14133 -247200,CC(C)CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCS(=O)(=O)C1,0,0.07216863,22780 -247207,Cc1cc(C)c(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)c1,0,0.08526854,22249 -247222,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2013586,14018 -247250,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12041323,20086 -247270,Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1,0,0.24082851,11557 -247280,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCCC1,0,0.16714652,16531 -247317,COc1cccc(C(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)N(C)C)c1,0,0.076747045,22626 -247318,CCN(CC)C(CNC(=O)CSc1nnnn1-c1c(C)cccc1C)c1ccco1,0,0.17022145,16295 -247322,COc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.046728432,23269 -247324,CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.110727645,20746 -247347,CCOc1ccc(OCCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.23050205,12165 -247351,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.12644367,19664 -247371,CCOc1ccc(OCCSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.31529647,8202 -247372,CCOc1ccc2oc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.2271017,12349 -247394,CC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.10493176,21147 -247398,COc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1OC,0,0.22662297,12373 -247406,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccn1,0,0.081904225,22414 -247432,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)cc1,0,0.14461718,18285 -247441,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10056601,21422 -247444,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(F)cc1F,0,0.2135848,13226 -247446,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1,0,0.42817542,4937 -247462,Cc1cnc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cn1,0,0.11519575,20443 -247472,COc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.24908935,11108 -247480,Cc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.25210923,10943 -247492,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccs4)CC1)(C3)C2,0,0.1194217,20160 -247494,Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.25917676,10551 -247499,CCC(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1,0,0.08459131,22294 -247523,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC(F)(F)F,0,0.3349912,7502 -247561,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Br)cc1,0,0.19264358,14634 -247562,Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Br)cc2)n1C,0,0.11099521,20716 -247582,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2cccc(F)c2)c1,0,0.12932996,19436 -247593,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSC(=S)N1CCCC1,0,0.081185184,22443 -247597,COC(=O)c1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(C(=O)OC)c1C,0,0.22811837,12293 -247600,CCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1C,0,0.10306623,21258 -247609,NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,0,0.19237581,14648 -247620,COc1cc(C(C)=O)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17354333,16029 -247625,O=C(COc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1,0,0.16910437,16370 -247628,Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1,0,0.20975392,13469 -247636,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccco2)c1,0,0.13544437,19020 -247638,CCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.07968996,22511 -247649,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O,0,0.10093962,21397 -247664,CCOc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCCC1,0,0.09259939,21871 -247669,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.5227109,3174 -247674,CC1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)CC(C)O1,0,0.10367244,21229 -247695,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c(O)c1,0,0.274457,9832 -247696,Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OC(C)C(=O)N(C)C1CCCCC1,0,0.22991002,12192 -247698,CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.2223196,12621 -247723,Cc1nnc(SC(C)C(=O)Nc2ccc3ccccc3c2)n1C,0,0.14590178,18195 -247724,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2)CC1,0,0.1503439,17850 -247727,Cc1cc(OCC(=O)NNC(=O)c2cccc(F)c2)ccc1Cl,0,0.12839377,19498 -247728,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1,0,0.13062394,19350 -247733,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1,0,0.120256655,20101 -247750,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Br)cc1,0,0.14523126,18244 -247753,COc1ccc(NC(=O)CN(C)CC(=O)NCCc2ccc(F)cc2)cc1,0,0.113689475,20533 -247759,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccnc2Cl)C(C)C)c1,0,0.11863962,20219 -247760,Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc2ncsc2c1,0,0.31935444,8037 -247798,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)CC2)cc1,0,0.21600042,13064 -247830,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08994154,22018 -247851,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.44294372,4591 -247852,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.28539577,9360 -247856,Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.15270653,17645 -247876,O=C(CN1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F,0,0.22215137,12630 -247879,CCOc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.21947353,12803 -247893,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl,0,0.39587578,5700 -247903,CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.071271,22808 -247940,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.063751385,23020 -247945,Cn1nc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.14750186,18076 -248005,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.24692032,11225 -248008,CCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1,0,0.31968883,8023 -248038,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC1,0,0.13963003,18673 -248045,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1,0,0.3660548,6541 -248077,COc1cc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc(OC)c1,0,0.3878771,5917 -248090,C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.23245507,12041 -248093,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.36765763,6496 -248104,CCOc1ccccc1C(=O)NCC(=O)NCCSc1ccc(Br)cc1,0,0.17652653,15803 -248107,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCOCC1,0,0.18118568,15447 -248116,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1,0,0.44079706,4646 -248120,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccccc1C(C)C,0,0.11319104,20566 -248122,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c1,0,0.33283272,7564 -248124,CCOc1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.15096486,17787 -248125,O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)NCC1CCCO1,0,0.14234436,18460 -248130,O=C(NCCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.15356852,17570 -248153,COc1ccc(C(CNC(=O)COc2cccc(C(F)(F)F)c2)N2CCCC2)cc1,0,0.25738698,10638 -248157,CC(OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.14926924,17931 -248164,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.08800971,22121 -248195,CCn1nc(C(=O)NNC(=O)c2ccccc2)c2ccccc2c1=O,0,0.20264104,13930 -248218,Cc1cc(C)c(OCC(=O)NCCCn2nc(C)cc2C)c(C)c1,0,0.26495394,10267 -248221,O=C(Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12360095,19859 -248234,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.12677498,19639 -248243,CCN(C(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32712042,7758 -248248,Cc1ccc(SCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.10883016,20891 -248252,Cc1cccnc1NC(=O)CCC(=O)c1cccs1,0,0.13786249,18841 -248255,Cc1ccsc1C(=O)NNC(=O)c1ccncc1,0,0.14319034,18402 -248263,CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.073689856,22729 -248266,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.057433065,23126 -248277,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.31577492,8186 -248287,COc1cccc(NC(=O)COC(=O)Cn2c(C)csc2=O)c1,0,0.09043802,21991 -248299,CCCCCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.1283283,19505 -248322,COc1cc(Cl)c(NC2=CC(=O)C(=O)c3ccccc32)c(OC)c1,1,0.7839198,477 -248325,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.20145325,14011 -248330,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccccc2F)cs1,0,0.24365905,11392 -248362,NC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2,0,0.25513375,10758 -248374,COc1ccc(CNCc2cc(Cl)ccc2O)cc1,0,0.5878628,2226 -248375,CC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.32831067,7724 -248384,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.09853527,21544 -248400,CCCCN(C(=O)c1ccc(C)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1235094,19869 -248422,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(=O)[nH]n1,0,0.3634558,6600 -248425,COCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16385706,16778 -248446,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(=O)[nH]c1,0,0.19458254,14496 -248460,COc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c([N+](=O)[O-])c1,0,0.25689968,10659 -248469,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)c2cc(Cl)ccc2OC)C(C)C)c1,0,0.29497874,8966 -248480,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.3453738,7157 -248484,C[C@]12C(=O)N(c3ccccc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.4781046,3908 -248494,C=CCN(Cc1cccc(OC)c1OC)C(=O)Oc1ccccc1,0,0.2500353,11062 -248497,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.18347186,15276 -248509,CCN1C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.6020646,2046 -248512,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccccc1,0,0.4979185,3543 -248539,CCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.106641814,21027 -248552,CC(C)CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O,0,0.28505024,9370 -248556,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2c[nH]c3ccccc23)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.8060692,376 -248563,CC(C)CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.42829332,4936 -248572,Cc1ccc2nc(-c3cccc(SC4CCCCC4)c3)c(NC3CCCCC3)n2c1,0,0.89058256,83 -248574,CCN1C(=NCCOC)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.18488996,15179 -248600,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.17432861,15955 -248619,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.21929625,12820 -248623,Cc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.4423676,4605 -248627,CCCCCCSc1cc(-c2nc3cnccn3c2NCCCC)ccc1OC,1,0.75825626,642 -248630,Cc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.69234675,1133 -248646,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@@]12C,0,0.2282281,12285 -248682,CCCOc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.6574757,1440 -248688,CC(C)(C)C1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2Cc2ccccc2)CC1,0,0.47567126,3958 -248691,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C,0,0.3553027,6869 -248701,C[C@@]12C(=O)Nc3cc(F)ccc3C(=O)N1[C@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.8903085,85 -248707,COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.87429774,134 -248761,O=C(COc1ccccc1F)NNC(=O)Cn1c(=O)cnc2ccccc21,0,0.16365261,16801 -248763,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.17598054,15839 -248771,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.216686,13012 -248785,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCC(=O)c1ccccc1,0,0.08818144,22114 -248800,Cc1ccc2nc(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)[nH]c2c1,0,0.3714272,6375 -248801,O=C(NNC(=O)c1ccc(Br)s1)c1csc(N2CCOCC2)n1,0,0.24834526,11144 -248803,NC(=O)c1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.08499845,22268 -248804,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(C)oc1C,0,0.2373514,11781 -248810,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1c(=O)oc2ccccc21,0,0.112068415,20645 -248860,CCN(C(=O)CSc1nnc(SC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07000425,22848 -248862,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)c(C)c1,0,0.10440557,21177 -248870,COc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,0,0.1621313,16910 -248874,O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.28828844,9251 -248882,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.085022956,22263 -248885,CSc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.09970558,21477 -248914,O=C1N(c2ccccc2C(F)(F)F)O[C@@]1(c1ccccc1)C1CCCCC1,1,0.61337227,1904 -248923,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.46140528,4202 -248928,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.5632589,2574 -248937,COCCNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1,0,0.45364836,4352 -248950,COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1,0,0.4923103,3640 -248964,CC1(c2nnc(-c3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.54276437,2859 -249025,CCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.09130042,21939 -249040,CC1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.069426596,22865 -249063,COC(=O)CSCc1nc2ccccc2[nH]c1=O,0,0.16015501,17046 -249065,COc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.19941741,14161 -249074,CCCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,0,0.43417832,4802 -249096,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.06539309,22974 -249103,CCCCSc1cc(C)nc2ncnn12,0,0.17254575,16106 -249109,Cc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.30218035,8686 -249116,CCN(CC)c1ccc(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1,0,0.27785766,9669 -249119,CCCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.18134159,15435 -249133,CCC(C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.11777656,20279 -249218,COCCN(C(=O)Nc1ccccc1)C(C)c1cccnc1,0,0.14845875,17990 -249259,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,0,0.13877726,18763 -249266,CC1c2[nH]c3ccccc3c2CCN1S(C)(=O)=O,0,0.23147845,12106 -249267,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)cc1,0,0.21977913,12779 -249298,COc1cccc(-c2nc3n(n2)C(c2ccccc2Cl)C(C(N)=O)=C(C)N3)c1,0,0.27318022,9892 -249328,CCOc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(C)cc2)ccc1O,0,0.44651777,4508 -249337,CC1CCCC(C)N1c1nnc(N)s1,0,0.14624119,18170 -249340,CC(C)Oc1ccc(C2CNC(=O)C2)cc1,0,0.21358158,13228 -249353,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.23293205,12023 -249363,CC(C)Cc1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.45348474,4357 -249366,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.17806932,15675 -249381,Cc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(C)cc2)cc1,0,0.8110965,348 -249385,COc1cccc(CNC(=O)Cn2c(=O)oc3ccccc32)c1OC,0,0.15824999,17202 -249388,CCOc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1,0,0.24457806,11346 -249448,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccccc1,0,0.18781267,14964 -249466,COCCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.08219033,22402 -249497,COc1ccc(C(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1OC,0,0.39566883,5706 -249501,CCCCn1c2c(c3ccccc31)CCc1nonc1-2,0,0.59156054,2186 -249539,CC(C)NC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.7555123,663 -249547,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.2525278,10918 -249576,CC(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.2158721,13069 -249582,CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.22038014,12735 -249603,C=CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.118656024,20216 -249651,CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl,0,0.34845176,7075 -249691,Cc1cccnc1-n1c(CCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.35061672,7003 -249727,Cc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21,0,0.15722951,17271 -249748,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,0,0.14476542,18275 -249750,O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.37077233,6393 -249752,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OC(C)C)cc1,0,0.57654804,2380 -249760,CCC(C)[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O,0,0.1095523,20839 -249772,CCOc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.52773386,3089 -249796,CCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.1176161,20290 -249822,COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC,0,0.37542245,6267 -249826,Cc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.054266464,23182 -249861,COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1,0,0.278684,9627 -249872,COc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OC,0,0.46515608,4145 -249891,CC(=O)c1ccc(OCC(O)CN2CCCC(C)C2)cc1,0,0.23149343,12105 -249893,N=C1C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccccc1,0,0.65855587,1430 -249928,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1=O)O2,0,0.07696623,22614 -249929,CC(=O)Nc1ccc(-c2nc3c(C)cccc3[nH]2)cc1,0,0.6338348,1685 -249934,CCc1ccc(C2CC(c3ccccc3Cl)Nc3nc(N)nn32)cc1,0,0.22423385,12507 -249950,COc1ccc(CCNC(=O)c2cnccn2)cc1,0,0.18529972,15144 -249969,Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Br)c1,0,0.39718336,5663 -249992,CCC(C)NC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.09505371,21748 -250005,O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1,0,0.1253351,19735 -250007,O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.5546226,2699 -250045,CCCCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1,0,0.13519514,19041 -250055,CCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.15217496,17694 -250087,COc1cc(OC)c(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC,0,0.588679,2217 -250089,Cc1ccc2c(c1)NCC(C(=O)NC1CCC(C)CC1)O2,0,0.13824777,18806 -250096,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1,0,0.43178123,4857 -250109,CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1,0,0.45506272,4324 -250111,CSc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1,0,0.24694371,11224 -250123,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)CC1,0,0.05162271,23209 -250129,CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1,0,0.50184155,3483 -250145,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.14199953,18491 -250182,CCC(C)NC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.13460183,19080 -250196,CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.19158445,14715 -250209,CC(C)COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.1802333,15508 -250234,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.06253944,23037 -250250,CC(=O)c1cccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.23984008,11622 -250277,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)n1,0,0.14472452,18278 -250294,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13253836,19228 -250300,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2Cl)cc1,0,0.42248714,5081 -250310,CCCCOC(=O)C(C)Oc1ccc(=O)n(-c2ccccc2)n1,0,0.18209071,15390 -250320,CN1CC=C(c2c[nH]c3ccccc23)CC1,0,0.3652105,6559 -250333,Clc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.30249307,8673 -250364,CCCc1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1,0,0.21959531,12796 -250366,COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.08730157,22152 -250374,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1,0,0.1208699,20065 -250378,COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1,0,0.35682532,6817 -250402,CC(C)N(Cc1nc2ccccc2[nH]1)C(C)C,0,0.32172003,7947 -250416,Nc1nc(Nc2ccccc2Br)nc(C(F)(F)F)n1,0,0.40758887,5418 -250428,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F,0,0.33303857,7561 -250448,COCCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.2955922,8943 -250467,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Cl)cc1,0,0.44673437,4502 -250519,COc1ccc(Cl)cc1NC1=NCC(C)S1,0,0.18293385,15322 -250547,CCCCCOc1ccc(C2NC(=O)NC2=O)cc1,0,0.21552114,13089 -250548,COc1cccc(CNC(=O)Cn2cc3c(n2)CCCCC3)c1,0,0.20563422,13725 -250564,CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1,0,0.6485515,1535 -250606,Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.13113971,19311 -250609,Fc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.2889917,9226 -250610,CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.3341051,7528 -250615,O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.17157769,16191 -250622,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3C)c2C)CC1C,0,0.34435526,7184 -250635,COc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl,0,0.7145817,947 -250637,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccc(Cl)cn1,0,0.4797964,3873 -250640,CN(CCCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1,0,0.12026284,20100 -250689,COc1ccc2c(c1)OC1(C)CC2C(C(=O)c2ccccc2OC)C(=O)N1,0,0.287834,9262 -250699,O=C1C2CCCN2C(c2ccc(F)c(F)c2)N1c1cccc(Cl)c1,0,0.14998676,17873 -250716,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2OC)cc1,0,0.5554447,2690 -250718,O=C(C1CC1)N1CCN=C1SCc1ccccc1,0,0.1556194,17411 -250722,O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,0,0.42662543,4981 -250737,CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1,0,0.23694009,11805 -250788,CC1(C)CN=C(Nc2ccc(F)c(F)c2)S1,0,0.102048464,21335 -250806,CCC1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19541237,14439 -250812,CCCc1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.4082399,5402 -250813,Clc1ccc(C2Nc3ccccc3-n3cccc32)cc1,1,0.72804487,843 -250814,CCOC(=O)CCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C,0,0.4717383,4014 -250863,COc1ccc(NC(=O)N2CCC(c3ccccc3)C2)c(OC)c1,0,0.2451017,11311 -250902,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)ccc21,0,0.26921496,10084 -250904,Cc1cc(Nc2ccc(F)c(Cl)c2)n2ncnc2n1,0,0.3275412,7749 -250919,CCC(C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,0,0.10254704,21298 -250927,CC(C)n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.2725847,9929 -250932,CCCCN(C(=O)c1ccc(Cl)cc1)C1CC2CCC(C1)N2C,0,0.25592473,10718 -250946,Cc1ccnc(Nc2nc3ccccc3o2)n1,0,0.2700255,10050 -250953,COC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1,0,0.2927069,9065 -250976,COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl,0,0.19012423,14806 -250977,Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(F)cc1)N2,0,0.1473014,18092 -251017,C=CCNc1oc(COc2ccc(C)cc2)nc1C#N,0,0.46829104,4083 -251070,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccc(Cl)cc2)n1,0,0.54070437,2886 -251079,Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1,0,0.25474566,10789 -251105,COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1,0,0.29143682,9113 -251119,CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.17961471,15563 -251125,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.22966048,12203 -251136,Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1,0,0.20496973,13784 -251137,Cc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.2846509,9389 -251138,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCOCC3)sc21,0,0.4865241,3744 -251167,COc1cccc(Cn2nnc(C(=O)Nc3cc(C)ccc3OC)c2N)c1,0,0.43179405,4855 -251200,Cc1cccc(OCc2nc(C#N)c(N3CC(C)CC(C)C3)o2)c1,0,0.40285107,5525 -251208,Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1,0,0.15653019,17338 -251216,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21,0,0.3154318,8197 -251236,COc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.20556912,13729 -251252,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1,0,0.35407147,6901 -251257,Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1,0,0.37235054,6356 -251263,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(OC)c1,0,0.14361651,18364 -251277,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.06415417,23009 -251279,O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.15120749,17769 -251316,CC1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1,0,0.2657131,10237 -251321,Cn1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)N3CCCCC3)ccc21,0,0.19583406,14418 -251326,Cc1ccccc1C1CC(c2ccccc2)Nc2ncnn21,0,0.25256628,10912 -251331,CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1,0,0.081222504,22440 -251380,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2C)c1C,1,0.6413747,1618 -251386,Cc1cc(C(=O)Nc2ccccc2C#N)n(-c2ccccc2)n1,0,0.24065761,11569 -251418,Cc1cc(C)n2nc(SCC#N)nc2n1,0,0.11065483,20753 -251465,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)cc1,0,0.1053518,21117 -251474,CCCc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,0,0.6217415,1824 -251511,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccco1,0,0.10311647,21256 -251521,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ncccc2o1,0,0.63944703,1639 -251522,O=C(Cn1cc2c(n1)CCCC2)NCc1cccc(Cl)c1,0,0.22713727,12345 -251529,COC(=O)CC1Oc2ccccc2N(Cc2ccccc2)C1=O,0,0.2435246,11396 -251536,CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)cc(C)nc12,0,0.51508874,3275 -251573,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCC1,0,0.30357206,8624 -251586,CCCc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)no1,0,0.21277869,13287 -251587,COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(C)cc(=O)[nH]1,0,0.09575091,21702 -251591,CN(Cc1ccccc1)c1oc(COc2ccccc2F)nc1C#N,0,0.6614801,1403 -251592,CC1CCCN(C(=O)C(Cc2ccccc2)n2cccc2)C1,0,0.12525964,19739 -251638,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccnc2)c1C,0,0.30104908,8725 -251649,O=C(O)CC(CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.19608507,14403 -251658,CCc1ccccc1NC(=O)c1cc(C2CC2)on1,0,0.27908915,9609 -251685,CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1,0,0.355957,6844 -251687,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1,0,0.42468855,5027 -251688,CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N1CCOCC1,0,0.6054578,2009 -251705,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1,0,0.1888194,14904 -251751,O=C(CN1CCOc2ccccc21)NCc1ccc(Cl)cc1,0,0.29417175,8999 -251756,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.25838256,10585 -251767,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccc2c(c1)OCCO2,0,0.76301014,609 -251772,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC1CCCC1,0,0.08849914,22095 -251785,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cc(F)ccc4F)c3C2=O)CC1,0,0.14491586,18266 -251788,COc1ccc(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)cc1OC,0,0.25622213,10697 -251792,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.16596156,16622 -251795,Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1,0,0.14863667,17977 -251800,COC(=O)c1ccc2c(c1)N(C)CCS2,0,0.16087285,16998 -251813,CC1=C(C(=O)N(C)CCC#N)C2(CCCCC2)OC1=O,0,0.10995097,20800 -251823,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1,0,0.14554672,18219 -251826,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.21937941,12810 -251870,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.39695182,5671 -251873,Cc1cc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)ccc1Cl,0,0.60817474,1968 -251885,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.17745948,15736 -251892,CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1,0,0.36540473,6556 -251894,Nc1nnc(CCN2CCCCC2)s1,0,0.15612811,17372 -251915,CC(C)c1cc(C(=O)NCc2ccco2)no1,0,0.26684982,10179 -251929,CCOc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2nc(N)nn21,0,0.20171662,13988 -251942,CC1CCCC(C)N1CCCNC(=O)Cn1cc2c(n1)CCCC2,0,0.12665027,19652 -251961,CC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1,0,0.15983798,17075 -251983,O=C1CC(c2ccccc2)CN1S(=O)(=O)c1ccccc1,0,0.19679931,14351 -251996,O=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,1,0.5722254,2445 -252001,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccccc1F,0,0.35441118,6895 -252035,C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1,0,0.13051912,19360 -252087,Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.25788403,10611 -252099,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(O)cc2)on1,0,0.3009945,8729 -252110,COC(=O)c1nc2cc(C)ccn2c1F,0,0.23892486,11680 -252115,Cc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1,0,0.18902093,14896 -252137,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1,0,0.2549332,10774 -252155,CN(C)c1oc(-c2ccccc2F)nc1C#N,0,0.3065565,8519 -252158,O=C(Cn1nnc(-c2ccccc2F)n1)NCCc1ccccc1,0,0.11324295,20562 -252161,CCOC(=O)N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.43130687,4867 -252180,O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1,0,0.5056025,3418 -252201,c1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.44588995,4521 -252220,O=S(=O)(NCCO)c1cccc2cccnc12,0,0.19636486,14380 -252233,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1,0,0.1492804,17929 -252263,Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1c[nH]c2ccccc12,0,0.6771905,1247 -252286,CCCNC(=O)c1noc2c1CCc1ccccc1-2,0,0.3313465,7604 -252341,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1OC,0,0.19788966,14279 -252344,CCCc1cc(C(=O)NCc2ccc(OC)cc2)no1,0,0.21965952,12789 -252362,COc1ccccc1CNC(=O)Cn1cc2c(n1)CCCC2,0,0.13588959,18992 -252365,CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.12563466,19712 -252371,Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)n2)S(=O)(=O)c2c(C)noc2C)c1,0,0.36118132,6672 -252383,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.11230311,20632 -252431,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1OC,0,0.25587243,10724 -252438,COc1cc(NC(=O)C2CCCN2C(=O)C2CCC(C)CC2)cc(OC)c1OC,0,0.10919626,20864 -252442,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1,0,0.22055236,12723 -252448,CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.18406527,15230 -252457,COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.37250367,6352 -252497,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1,0,0.21853597,12869 -252507,Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCC(C)CC3)C(C)C)cc2s1,0,0.10754667,20970 -252509,Cc1ccccc1C(=O)NCCN=C1NS(=O)(=O)c2ccccc21,0,0.23346236,12000 -252541,CC(=O)n1cc(-c2ccncc2)c2ccccc21,0,0.21963444,12792 -252555,CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1,0,0.4706154,4044 -252598,CCc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.2074545,13601 -252625,COc1cccc(NC(=O)c2nnn(CCc3ccccc3)c2N)c1,0,0.32431978,7861 -252658,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1,0,0.14827532,18006 -252666,CCOc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.12342477,19877 -252672,Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1,0,0.145907,18194 -252677,CCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1,0,0.13955225,18683 -252683,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCc2ccccc2C1,0,0.3927665,5793 -252692,CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.4817969,3828 -252727,O=C(NCCc1ccccc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.23753297,11768 -252728,O=C(Nc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1,0,0.14641033,18154 -252738,CCOc1ccc(Oc2nc(NCC(C)C)nc(OC)n2)nn1,0,0.1887751,14907 -252749,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1,0,0.22798878,12302 -252755,Cc1c(NC(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1918149,14697 -252762,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.39633995,5687 -252769,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.24905895,11110 -252778,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CC(N)=O,0,0.14494143,18264 -252780,Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C,0,0.4569701,4293 -252786,COC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.08496631,22272 -252791,Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1C,0,0.2053295,13756 -252802,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.2539192,10837 -252808,COc1ccccc1NCN1C(=O)CCC1=O,0,0.14788558,18047 -252811,COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.33727115,7421 -252834,COc1ccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)cc1,0,0.69074506,1141 -252846,COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1,0,0.21152773,13368 -252850,Cc1sc2nc(NCCO)[nH]c(=O)c2c1C,0,0.45445696,4333 -252868,COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O,1,0.2853239,9364 -252876,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCC1CCCO1,0,0.09598812,21689 -252877,CCSC1=C(C#N)C(c2cccc(O)c2)CC(=O)N1,0,0.3082668,8454 -252892,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C1,0,0.18767901,14977 -252898,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC(C)O1,0,0.11089604,20728 -252905,CCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.1999195,14127 -252920,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1,0,0.4253838,5006 -252938,CC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1,0,0.099285185,21508 -252940,CCOC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2ccccc21,0,0.23154084,12102 -252943,CSc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.14327511,18392 -252955,CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.15690532,17299 -252957,CC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1,0,0.5556528,2684 -252978,CC1CN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC(C)O1,0,0.25815135,10597 -253014,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1,0,0.23510854,11905 -253020,COc1cc(C(=O)NCCc2cn3ccccc3n2)cc(OC)c1OC,0,0.37414712,6298 -253023,COc1ccc(C(=O)NCc2nnc(SC)n2C2CCCCC2)cc1,0,0.12032632,20096 -253024,Cn1c(=O)c2c(nc(Sc3ncccn3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.22448395,12488 -253061,O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.25596195,10717 -253064,Cc1cccc(-n2ncc3c(NCCCO)ncnc32)c1,0,0.45395175,4344 -253079,Cc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1,0,0.17746484,15735 -253081,CCn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.26183665,10406 -253083,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCCC1,0,0.17473517,15930 -253090,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12,0,0.5834039,2289 -253093,Cc1cc2ccccc2n1CCNC(=O)c1cccs1,0,0.30057868,8745 -253094,CC1CC(NC(=O)c2cnc3n(c2=O)CCS3)CC(C)(C)C1,0,0.09864414,21541 -253095,COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.14809127,18025 -253130,CCCc1nc(SCC(=O)Nc2ccccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.17699182,15775 -253133,CCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.26658148,10190 -253162,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1F,0,0.39871326,5635 -253171,Cc1ccccc1Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13211624,19252 -253183,CCOC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.26401725,10310 -253189,Cc1nc2sc(C(c3ccccc3)N3CCN(C)CC3)c(O)n2n1,0,0.36235878,6640 -253191,C=CCn1c(C(C)NC(=O)COC)nc2ccccc21,0,0.2253617,12442 -253210,Cc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)c(C)c1,0,0.43395308,4803 -253237,N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)CC1c1ccc(O)cc1,0,0.5103016,3351 -253285,COc1ccc(OC)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc12,1,0.83152556,266 -253288,CCCC(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.12258054,19928 -253308,Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1,0,0.40009418,5596 -253312,O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.14935489,17926 -253316,O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.13744849,18878 -253321,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCOC)SC(C)C3)s1,0,0.1089337,20882 -253323,COc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,0,0.5011396,3495 -253335,C=CCn1c(CNC(=O)CCC)nc2ccccc21,0,0.18637292,15061 -253356,Cn1cnnc1SCC(=O)Nc1ccccc1,0,0.12403564,19822 -253383,C=CCn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.40296337,5519 -253403,Cc1csc2nc(CNS(=O)(=O)N(C)C)cn12,0,0.12748414,19573 -253427,COc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O,0,0.362877,6621 -253443,O=c1[nH]c(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1,0,0.48911136,3692 -253483,Cc1csc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.238774,11694 -253491,CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.42897058,4920 -253495,Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21,0,0.12844259,19495 -253502,CCCCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.20764782,13586 -253522,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(Cl)ccc1Cl,0,0.1801833,15513 -253552,CCn1c(C2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21,0,0.47801986,3910 -253563,COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1OC,0,0.22920844,12227 -253569,CC(=O)NCCc1nc2ccccc2[nH]1,0,0.16762874,16492 -253583,COc1ccc(-c2nnc(NC(=O)c3ccccc3C)o2)cc1,0,0.33085468,7623 -253587,COc1ccc(OC)c2sc(NC(=O)c3ccc(Cl)s3)nc12,0,0.8619247,168 -253617,COCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16162369,16950 -253622,COc1cccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)c1,0,0.2447913,11329 -253626,CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1ncccn1,0,0.24109274,11541 -253627,CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1,0,0.6303888,1729 -253634,CC1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1,0,0.15703739,17287 -253651,CCC(=O)N=c1sc2cc(F)cc(F)c2n1C,0,0.31428227,8237 -253678,OCCN1CCN(c2ncnc3nc[nH]c23)CC1,0,0.23883104,11692 -253681,CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.4178158,5184 -253714,CCOC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.3038996,8613 -253732,O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.2655652,10242 -253734,O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1nccs1,0,0.3958314,5702 -253737,CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2,0,0.13869019,18772 -253751,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccncc2)cc1,0,0.079017445,22542 -253786,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,0,0.16785617,16477 -253800,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1,0,0.60822713,1966 -253827,CCN(CC)CCCNc1nc2ccccc2[nH]1,0,0.3642712,6580 -253828,Cc1cccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.23107769,12130 -253829,Cn1c(NC(=O)c2cc(Br)ccc2Cl)cc(=O)n(C)c1=O,0,0.25501603,10766 -253854,Clc1ccccc1CNc1ncnc2nc[nH]c12,0,0.33800974,7399 -253872,CCOc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.21932699,12814 -253873,COCCn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20109196,14043 -253911,COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14843479,17994 -253912,Cc1cc(C)cc(N2CC(c3nc4ccccc4n3C)CC2=O)c1,0,0.43368986,4806 -253915,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(CC)CC)cc1,0,0.29979005,8779 -253931,CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1,0,0.16258724,16872 -253944,Brc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.4000006,5601 -253952,OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2,0,0.43512157,4778 -253964,O=C(NCCSc1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.3970295,5668 -253972,CCCCn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.09872251,21539 -253975,CC(=O)NCc1nc2ccccc2n1Cc1ccccc1C,0,0.30641225,8525 -253979,Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12,0,0.2110076,13395 -254016,COc1ccc2c(Cl)c(-c3nnc(SCC(N)=O)n3C)sc2c1,0,0.28627327,9328 -254018,Cc1ccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.32066008,7993 -254028,CCCSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.208088,13560 -254058,CCN(c1cccc(C)c1)c1ncnc2nc[nH]c12,0,0.36821917,6474 -254060,Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(C)CC2)cc1,0,0.07922735,22532 -254062,C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.14795497,18042 -254096,COc1ccc(OC)c(S(=O)(=O)NCc2cn3c(C)csc3n2)c1,0,0.17743137,15740 -254116,COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1OC,0,0.6157069,1879 -254121,COC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1,0,0.46991476,4057 -254126,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)cc1,0,0.32357842,7888 -254145,CCOc1ccccc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.20630343,13679 -254150,Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.08917489,22056 -254153,Cc1ccn2cc(CCNC(=O)c3ccc(Br)o3)nc2c1,0,0.25881752,10575 -254155,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1,0,0.3813237,6093 -254162,COc1ccc(OC)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1,0,0.3865572,5960 -254207,Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.19858198,14228 -254219,Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.26085737,10461 -254229,CCOC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13631697,18961 -254245,CCCCn1c(CCNC(=O)CC)nc2ccccc21,0,0.1490389,17949 -254247,CCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1761739,15828 -254263,CCCS(=O)(=O)NCc1cn2c(C)csc2n1,0,0.21103969,13392 -254266,O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,0,0.23341385,12001 -254267,CCc1nnc(NC(=O)C(C)Sc2ccccc2)s1,0,0.26944664,10073 -254280,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1,0,0.45984933,4232 -254285,CC(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.2205141,12725 -254295,CCn1c(C(C)NC(C)=O)nc2ccccc21,0,0.21437499,13175 -254302,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCc1ccccc1,0,0.4455519,4530 -254308,CCCCC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.25624573,10695 -254340,Cc1ccc(C(c2sc3ncnn3c2O)N2CCC(C)CC2)cc1,0,0.41263562,5307 -254346,NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1,0,0.32010293,8008 -254358,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2)CC1,0,0.11028679,20771 -254363,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.10068468,21414 -254367,O=S(=O)(NCCc1cn2ccccc2n1)c1ccc2c(c1)OCCO2,0,0.22408299,12512 -254371,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1,0,0.3029994,8656 -254385,Cc1ccccc1-n1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.37898344,6161 -254386,COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1OC,0,0.17482188,15915 -254405,CC(=O)NCc1nc2ccccc2n1C(C)C,0,0.19296387,14608 -254426,COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1OC,0,0.19225329,14658 -254445,Cc1nc2sc(C(c3cccs3)N3CCN(c4ccccc4)CC3)c(O)n2n1,0,0.43900198,4690 -254458,C=CCNc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.71326584,965 -254478,CCN1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.36730388,6504 -254512,COc1ccc(OC)c2sc(NC(=O)C(C)C)nc12,0,0.51298994,3303 -254523,Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)s1,0,0.21014118,13442 -254528,COc1ccccc1CNC(=O)c1cnc2sccn2c1=O,0,0.14716692,18101 -254535,Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C,0,0.29094145,9133 -254536,COc1ccccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.14200668,18490 -254564,COc1ccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)cc1OC,0,0.31386125,8254 -254565,COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1,0,0.19315198,14593 -254566,COc1cc(OC)cc(C(=O)NCCn2ccc3ccccc32)c1,0,0.32861504,7713 -254586,Cc1nc2sc(C(c3cccs3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1,0,0.5630034,2579 -254591,COc1ccc(C(=O)C(OC(=O)CNC(=O)c2ccco2)c2ccccc2)cc1,0,0.17972714,15547 -254599,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cc(C(F)(F)F)ccc1Cl,0,0.17717426,15759 -254610,CCOC(=O)C(C(=O)Nc1cccc(C)n1)C1CCCCC1,0,0.17070639,16253 -254611,CCNc1nc(NCC)nc(Oc2ccc(OCC)nn2)n1,0,0.21556096,13087 -254618,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1,0,0.27348915,9874 -254631,COC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1,0,0.5579004,2650 -254669,CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.19382206,14541 -254680,OCCN1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1,0,0.34313664,7231 -254686,CCOc1ccc(-n2c(O)c(C=NCCN(CC)CC)c(=O)[nH]c2=O)cc1,0,0.15427306,17516 -254687,O=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.08388809,22323 -254701,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0998738,21466 -254708,CCOP(C)(=S)SCC(=O)NC(C)C(=O)O,0,0.1091463,20868 -254714,CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C,0,0.5441348,2832 -254716,CC(=O)NCC(=O)OCC(=O)c1ccc(C)c(C)c1,0,0.09721491,21617 -254722,O=C(Nc1ccccc1O)c1ccccc1O,0,0.32227153,7933 -254724,O=C(COC(=O)C(O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.22048715,12727 -254725,N#Cc1c(-c2ccco2)c2c([nH]c1=S)CCCC2,0,0.6276925,1767 -254728,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.13258982,19223 -254733,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccco1,0,0.22566357,12426 -254734,COCCCNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O,0,0.10717124,20992 -254744,Cc1cccc(CN2CCN(c3ccccn3)CC2)c1,0,0.23999366,11611 -254765,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.23429348,11951 -254770,Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1,0,0.7643864,596 -254776,OCc1nc2ccccc2n1CCCOc1ccccc1,0,0.3156524,8191 -254781,COC(=O)c1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.1742601,15962 -254788,CCSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.3047991,8585 -254799,CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12,0,0.55009985,2768 -254812,CSc1nc2ccccc2c(=O)n1N,0,0.2454027,11289 -254833,CCOC(=O)C1=C(C)NC(=O)NC1c1cccnc1,0,0.1022856,21314 -254838,COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12,0,0.5257951,3127 -254841,CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,0,0.53922755,2912 -254864,O=c1oc2ccccc2c2c1ncn2-c1ccccc1,0,0.6360321,1664 -254868,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(C)(=O)=O,0,0.14141878,18535 -254899,Cn1c(=O)c2c(-c3ccccc3)n(C3CCCCC3)cc2n(C)c1=O,0,0.43707076,4731 -254908,CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.19365224,14551 -254920,CC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1,0,0.23587263,11863 -254922,CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.18435332,15215 -254931,Cc1ccc(N2C(=O)C(Cl)=C(NCCO)C2=O)c(C)c1,0,0.34995994,7031 -254942,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccn1,0,0.14956304,17902 -254972,CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1,0,0.17970873,15552 -254985,CCOc1ccc(C(=O)NCc2ccncc2)cc1OCC,0,0.15997256,17066 -254991,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1,0,0.08542376,22244 -254999,Cc1nnc(NC(=O)C2CCCCC2)s1,0,0.118149385,20255 -255000,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)N2C(=O)CSC2=N1,0,0.1932434,14585 -255001,C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.6641065,1382 -255004,CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.08042838,22484 -255019,COc1ccc(OC)c(NC(=O)C2CC(C)=C(C)CC2C(=O)O)c1,0,0.1807207,15485 -255030,COC(=O)CCC(=O)Nc1ccc(OC)cc1,0,0.12871014,19474 -255035,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1,0,0.11019235,20783 -255047,CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12,0,0.15449302,17497 -255048,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)cc(OC)c1OC,0,0.27933422,9599 -255052,O=C(NCc1ccncc1)Nc1ccccc1Cl,0,0.15858051,17170 -255058,Cc1onc(-c2ccccc2Cl)c1C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.47464338,3968 -255073,CCOc1cc(/C=N/O)cc(Br)c1OC,0,0.48565224,3761 -255087,COc1cccc(N2CCN(Cc3cccnc3)CC2)c1,0,0.24679969,11228 -255110,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,1,0.9557013,14 -255119,Cn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.3959281,5696 -255133,CSc1ccc(-c2nnn(Cc3ccc(C)cc3)n2)cc1,0,0.30342188,8633 -255145,CCn1c(CSc2nc3ccccc3n2C)nc2ccccc21,0,0.64798003,1543 -255149,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O,0,0.26549235,10245 -255166,O=C(NCc1ccc2c(c1)OCO2)c1cccc(F)c1,0,0.1616674,16947 -255174,CCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,0,0.384569,6018 -255180,COc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2,0,0.30380332,8617 -255185,Brc1ccccc1OCCCN1CCOCC1,0,0.23639156,11836 -255189,O=C(NC1CCSC1=O)c1ccc(Cl)cc1,0,0.17348062,16033 -255199,C=C(C)COc1ccc2oc(C)c(C(=O)OCCOC)c2c1,0,0.3133165,8287 -255207,COc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.3260231,7806 -255208,C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1,0,0.22000419,12766 -255213,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCN(C(=O)OCC)C2,0,0.30111054,8723 -255216,Clc1ccc(CSc2ncn[nH]2)cc1,0,0.26169488,10410 -255217,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(C)=O,0,0.3529204,6932 -255234,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O,0,0.12806377,19527 -255248,COC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.13709739,18905 -255260,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1,0,0.114709616,20485 -255262,O=S(=O)(NCc1ccccn1)c1ccc(F)cc1,0,0.1832716,15291 -255270,O=C(CN1CCOCC1)Nc1cc(Cl)ccc1Cl,0,0.25931218,10542 -255275,C(=N/c1nccs1)\c1c[nH]c2ccccc12,0,0.4248649,5018 -255281,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.36783865,6489 -255282,CC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.17064856,16259 -255297,COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.28219715,9481 -255303,c1ccc(OCCOCCSc2ncccn2)cc1,0,0.16402417,16764 -255304,CCOc1cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OC,0,0.33185968,7586 -255322,Nc1n[nH]c(-c2ccccc2)c1-c1ccccc1,0,0.43355125,4807 -255345,CC(c1ccccc1)n1cnc2ccccc21,0,0.40356976,5498 -255348,CN(C)CCNC(=O)NC1CCCCC1,0,0.107411325,20977 -255363,COC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.44499302,4540 -255376,O=S(=O)(c1cc(Cl)ccc1Cl)n1nnc2ccccc21,0,0.50847983,3376 -255378,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NC1CC1,0,0.11236047,20629 -255383,CC1C=CC(C)C(C(=O)O)C1C(=O)O,0,0.2594172,10533 -255384,COc1ccc(CNC2CC(=O)N(C)C2=O)cc1,0,0.18982482,14828 -255456,Clc1ccccc1OCCCCN1CCCC1,0,0.33459044,7516 -255461,CCOC(=O)/C(C#N)=C(/C)c1ccc(OC)cc1,0,0.4086886,5388 -255464,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)cc1,0,0.23730993,11783 -255471,COc1ccc(N/C=C2\CCOC2=O)cc1,0,0.30090204,8733 -255476,CC(C)(C)C(=O)/C=C(\N)c1ccncc1,0,0.20041916,14092 -255514,CCOC(=O)C1Cc2ccccc2C(=O)O1,0,0.18090808,15466 -255535,COC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.16860026,16415 -255544,CC(CCc1ccc(O)cc1)N(C)CCc1ccccc1,0,0.36170334,6658 -255545,COc1ccc(CN2CCN(c3ncccn3)CC2)c(OC)c1,0,0.23153716,12103 -255598,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1,0,0.3432998,7225 -255612,CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3,0,0.52889633,3074 -255629,CCOC(=O)C1CCN(C(=O)c2ccc(OC)cc2OC)CC1,0,0.0686595,22891 -255666,O=C(c1cccs1)N(C(=O)c1cccs1)c1ccccn1,0,0.17964238,15560 -255682,COCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC,0,0.13879986,18759 -255691,CCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1,0,0.28497234,9377 -255725,Clc1ccc(-n2nnnc2-c2ccccc2)cc1Cl,0,0.52289516,3167 -255735,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1,0,0.26882213,10104 -255736,O=c1oc(-c2ccco2)nc2ccccc12,0,0.3141083,8242 -255756,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O,0,0.3070641,8501 -255764,CCCOc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.40553075,5462 -255789,CCOC(=O)c1ccccc1NC(=O)c1cccs1,0,0.3116179,8349 -255813,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.14387533,18344 -255836,CCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.17413685,15977 -255859,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3F)CC2)n(C)c1=O,0,0.116578795,20360 -255861,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.0820583,22409 -255877,CC/C(CC(C)(C)c1ccccc1)=N\O,0,0.31877828,8063 -255893,CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.3061638,8542 -255895,N#Cc1ccccc1Sc1ccccc1C(=O)N1CCOCC1,0,0.20221613,13953 -255924,CCSC(C)CC1C/C(=N/O)c2c(C)noc2C1,0,0.25078782,11030 -255931,COCCOC(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl,0,0.29080153,9143 -255952,CCN(CC)c1ccc(C=Nc2ccc(C#N)cc2)c(O)c1,0,0.599095,2084 -255954,COc1ccccc1OCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.15239383,17673 -255966,Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F,0,0.7751831,528 -255972,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(F)cc2)cc1,0,0.07698537,22613 -255976,CCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.2179544,12917 -255986,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1,0,0.3076109,8482 -255992,C=CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.41219708,5318 -255995,CCCC(=Nc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.20529957,13760 -256013,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07387183,22725 -256025,O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccco1,0,0.6125437,1913 -256031,COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC,0,0.33780313,7406 -256034,CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1,0,0.22111683,12691 -256045,Cc1cccc(-n2c(-c3ccco3)nc3ccccc3c2=O)n1,0,0.51352257,3295 -256054,COc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.15685818,17306 -256058,COc1cccc(NC(=O)c2cccnc2)c1,0,0.17121911,16214 -256070,COc1ccc2noc3c2c1C(=O)c1ccccc1-3,0,0.7052959,1029 -256074,O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccccc21,0,0.65541047,1468 -256108,OC(COc1c(Cl)cc(Cl)cc1Cl)CN1CCCCC1,0,0.4092852,5370 -256128,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1,0,0.2380793,11733 -256165,COc1ccccc1NC1=NC2(CCCC2)N=C(N)N1,0,0.25538298,10744 -256182,O=C(c1ccccc1)c1ccc(C(=O)N2CCOCC2)cc1,0,0.11242661,20621 -256186,COc1ccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(OC)c1,0,0.58818966,2221 -256192,Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,0,0.40226626,5540 -256193,COc1ccccc1NC(C)=O,0,0.18750973,14990 -256196,CC(=O)Nc1ccc(C(=O)OCCC(C)C)cc1,0,0.22337945,12552 -256211,COC(=O)CCC(=O)Nc1ccccc1C(N)=O,0,0.109847434,20809 -256256,CC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,0,0.6371671,1654 -256258,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl,0,0.13746743,18877 -256260,COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1736086,16026 -256271,CCCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.30592966,8547 -256278,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.37127534,6378 -256290,COc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O,0,0.50411934,3449 -256292,COCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.11674073,20345 -256304,CCC(C#CCN1CCOCC1)(CC)OCCC#N,0,0.19606777,14404 -256327,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccccc1,0,0.31849968,8074 -256359,O=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,1,0.21960816,12794 -256361,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1,0,0.20267293,13929 -256380,CCOC(=O)C1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1,0,0.06495807,22986 -256387,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1,0,0.09960178,21485 -256388,COc1cccc(CNCc2ccccn2)c1OC,0,0.24097927,11546 -256402,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.075167075,22690 -256415,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.49618894,3571 -256416,O=C(OCCO)c1cc(Cl)c(C(=O)OCCO)cc1Cl,0,0.31210268,8329 -256442,Cc1n[nH]c(=O)nc1NCc1ccccc1,0,0.21609257,13056 -256448,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccnc1,0,0.21520835,13110 -256455,CC(=O)N(C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.21196228,13335 -256460,C=C(Br)Cn1c(CC(C)C)nc2ccccc21,0,0.28365853,9431 -256476,c1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.2927217,9064 -256487,CCC(=O)N/C(N)=N/c1nc(C)c2cc(OC)ccc2n1,0,0.24538988,11292 -256496,CCCc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.43870357,4696 -256502,CCCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.41111946,5340 -256509,CC(=O)c1cccc(NC(=O)C2CCCC2)c1,0,0.16234039,16892 -256532,Cc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.04942148,23239 -256542,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.24853438,11135 -256559,Cc1sc(NC(=O)c2cccs2)c(C(N)=O)c1C,0,0.5045992,3434 -256564,COc1ccc(C2=CC(c3ccc(F)cc3)n3nnnc3N2)cc1,1,0.48948163,3688 -256566,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.1939789,14533 -256572,CC(C)c1ccccc1NC(=O)CCCC(=O)O,0,0.13812087,18813 -256582,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C,0,0.506973,3397 -256583,COc1ccc(C(=O)n2nc(C)cc2C)cc1Br,0,0.23540257,11893 -256588,Cc1cc(N)n(-c2ccccc2)n1,0,0.10032206,21440 -256617,Oc1cccc(C=NCc2ccccc2)c1O,0,0.5132931,3296 -256629,CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1,0,0.16272816,16861 -256630,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC,0,0.40115225,5561 -256658,CC1(C)CC(=O)C(C=NCCc2ccccc2)=C(O)C1,0,0.13129687,19305 -256660,Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.094471544,21777 -256680,CCc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.11506392,20453 -256690,CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(C)(=O)=O,0,0.21223202,13321 -256710,Cc1cccc(C(C)C)c1-n1nnnc1-c1ccccc1,0,0.39923072,5616 -256739,CCCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O,0,0.06182379,23049 -256744,Cc1cccc(-n2c(O)c(C=Nc3ccccc3N)c(=O)[nH]c2=O)c1,0,0.25149673,10979 -256768,CC(C)(O)P(C)(=O)c1ccccc1,0,0.24844375,11141 -256808,CCOc1ccc(NC(=O)C(C)SC(N)=O)cc1,0,0.13681415,18921 -256810,O=C(CCc1ccccc1)NCc1ccccn1,0,0.121731736,19988 -256829,CCCCP(=O)(CCCC)Cc1ccccc1O,0,0.23453422,11937 -256847,CC(C)(C)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)no1,0,0.36811936,6478 -256867,O=C(COc1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.1972489,14326 -256877,COc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(OC)c1,0,0.49835172,3534 -256932,CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N/O)cc1,0,0.6576102,1439 -256959,O=C(NCc1ccccn1)c1cccs1,0,0.11870163,20214 -256986,Cc1ccccc1C(=O)Nc1ccc(Cl)cn1,0,0.30202413,8692 -256995,Brc1ccc(OCCOCCN2CCOCC2)cc1,0,0.25282335,10892 -257007,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08934409,22051 -257008,O=C(OCC(=O)c1cccs1)c1ccccc1,0,0.19988589,14130 -257028,COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1,0,0.29528907,8954 -257071,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.34013644,7318 -257072,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1,0,0.20501395,13778 -257086,CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(C)CC3)c2c1,0,0.7141806,951 -257106,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)o1,0,0.5148711,3280 -257107,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.16191803,16928 -257120,O=C(O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.15096007,17788 -257122,COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1OC,0,0.079511695,22521 -257149,COc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1Cl,0,0.35050306,7007 -257162,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.20434564,13829 -257174,CCOC(=O)Cc1csc(NC(=O)CC)n1,0,0.10035461,21438 -257178,CN(C)C1=NC(N(C)C)=NP(N(C)C)(N(C)C)=N1,0,0.15488927,17464 -257190,CC(C)n1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.54615885,2813 -257200,Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3276252,7745 -257238,Cc1ccc(/C=N/n2c(C)nnc2C)cc1,0,0.3524169,6952 -257240,c1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.29122305,9122 -257242,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1,0,0.526914,3107 -257277,CCOC(=O)C1=C(O)CSC1=Nc1ccccc1,0,0.3225092,7924 -257280,CC(C)c1ccc(NC(=O)c2cccnc2)cc1,0,0.22632974,12392 -257288,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)c1,0,0.2623535,10390 -257290,CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1,0,0.3252336,7835 -257314,Nc1nnc(SCC(=O)c2ccccc2)s1,0,0.21410443,13197 -257315,Cn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.10734866,20982 -257323,O=C1CC(=O)N(c2ccc(Cl)cc2Cl)C(=O)N1,0,0.27321658,9890 -257327,COc1ccc(C(=O)/C=C/Nc2cc(C)on2)cc1,0,0.6753855,1268 -257352,Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1,0,0.66664004,1362 -257409,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1,0,0.49183974,3649 -257411,CCN(CC)CCCNC(=O)c1ccccc1C,0,0.20922007,13499 -257428,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC,0,0.23505013,11909 -257452,CCSc1nncn1/N=C/c1ccc(OC)c(OC)c1,0,0.33070484,7633 -257458,COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)cc1,0,0.22589979,12415 -257465,CC(C)Oc1ccc(C(=O)NCc2cccnc2)cc1,0,0.14344944,18378 -257473,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,0,0.25629342,10693 -257477,O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.5734053,2432 -257488,COc1ccc(Cl)cc1C(=O)NCC(C)C,0,0.18921213,14882 -257490,CCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.16775265,16485 -257492,CCCc1cc(=O)oc2cc3occ(C)c3cc12,0,0.5040421,3454 -257494,Cc1ccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)cc1,0,0.2251854,12454 -257518,C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc12,0,0.1946267,14492 -257523,CC(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.16567226,16651 -257532,CCOc1ccc(Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.27110755,9991 -257548,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,0,0.4238971,5054 -257549,CS(=O)(=O)NCCSCc1ccco1,0,0.1918912,14690 -257556,CCCOc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.20716414,13618 -257557,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCCC1,0,0.077796474,22585 -257560,Cc1cc(C)cc(N2C(=O)CC(N3CCOCC3)C2=O)c1,1,0.20146233,14010 -257562,CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.2614794,10420 -257568,CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1,0,0.27047336,10025 -257573,CC1(C)CC(=O)C=C(Nc2ccccc2F)C1,0,0.1414855,18531 -257596,COc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1,0,0.33077264,7630 -257599,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1F,0,0.15548006,17422 -257600,CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1,0,0.32863697,7711 -257608,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,0,0.58529025,2262 -257622,COc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1Br,0,0.1298749,19402 -257645,COc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1,0,0.6834712,1194 -257660,CC(=O)CCC(=O)NCCc1ccccc1F,0,0.06693103,22931 -257668,CCS(=O)(=O)Nc1ccc(-c2ccc(NS(=O)(=O)CC)c(OC)c2)cc1OC,0,0.31031355,8389 -257711,CCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1,0,0.14476487,18276 -257732,COc1cccc(OCCCCCN2CCOCC2)c1,0,0.36182615,6654 -257743,CCOC(=O)/C(C#N)=C1/C=Nc2ccccc2N1,0,0.32949838,7672 -257746,CCOC(=O)COn1c(=O)c(=O)n(O)c2ccccc21,0,0.1530353,17612 -257748,CNc1ccc(OC(F)F)cc1C(=O)c1ccccc1,0,0.26097178,10452 -257750,CC(=O)c1cc(F)c(N2CCCC2)cc1C,0,0.21405849,13203 -257754,COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC,0,0.5276692,3093 -257779,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OC)cc1,0,0.06387878,23015 -257809,COc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1,0,0.600961,2062 -257822,Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.14168723,18511 -257843,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCNCC1,0,0.21235447,13311 -257902,O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1Cl,0,0.23084119,12148 -257916,CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12,0,0.6455943,1566 -257939,COc1ccc2c(CC#N)c[nH]c2c1,0,0.3054567,8563 -257943,CCCCc1nnc(SCc2ccc(OCC)cc2)n1N,0,0.20523398,13766 -257950,CC(O)(C#CCN1CCCC1)c1ccccc1,0,0.25922635,10549 -257959,CCN1C(=O)N(CC)C(O)(c2ccccc2)C1(O)c1ccccc1,0,0.39776963,5654 -257970,CCOc1ccc2cc(S(=O)(=O)n3ccnc3C)ccc2c1,0,0.34625593,7137 -257971,COC(=O)Cc1ccc2c3ccccc3n(C)c2c1,0,0.3613657,6666 -257992,COCCNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.10026484,21442 -257999,Cc1cc2c(cc1C)C(=O)NC(C)(C)C2,0,0.4099327,5365 -258002,O=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.1866853,15046 -258016,O=C(NCc1ccccc1)c1ccc(/C=N/O)nc1,0,0.23404539,11967 -258017,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.1194974,20151 -258026,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.4945322,3601 -258032,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1F,1,0.22888066,12241 -258035,COc1cc(CO)c(C2(CO)CCCC2)cc1OC,0,0.21813105,12902 -258050,COc1cccc(/C=N\n2c(C)nnc2C)c1OC,0,0.29918858,8802 -258064,COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C,0,0.36809325,6480 -258080,O=C(Nc1ccc(Cl)cc1)c1ccncc1,0,0.19302845,14602 -258090,COc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1,0,0.5764334,2384 -258102,O=C(O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0,0.5210776,3200 -258108,CCOCCCNC(=O)c1cccs1,0,0.20737834,13607 -258116,COc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1,0,0.24136917,11527 -258128,CC1=C(C(=O)OCCOC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1,0,0.3610176,6677 -258143,Cc1ccc(OCc2occc2C(=O)O)cc1,0,0.113094926,20570 -258145,Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.5682905,2499 -258168,COC(=O)CC1(CC(=O)OC)C(=O)NC(=O)NC1=O,0,0.112027496,20649 -258175,COc1ccc(C(=O)Nc2cccc(C)c2)cc1,0,0.30771983,8476 -258201,C=CCNC(=O)C1CC=CCC1C(=O)O,0,0.13648067,18950 -258205,CCOC(=O)COc1ccc(N)cc1CC(NC(C)=O)(C(=O)OCC)C(=O)OCC,0,0.25035402,11047 -258209,CCSc1nc(O)cc(=O)n1-c1ccc(OC)cc1,0,0.3724969,6353 -258210,COCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.16120616,16979 -258234,CCCn1c2ccccc2c2nnc(SCC(=O)OC)nc21,0,0.23119372,12124 -258253,O=C(c1ccccc1)n1ccc2ccccc21,0,0.31429356,8236 -258266,FC(F)(F)c1cccc(CN2CCCCCC2)c1,0,0.2815958,9508 -258273,CC(O)/C=C/c1ccc2ccccc2n1,1,0.6751692,1271 -258275,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.19985461,14132 -258301,O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1,0,0.14423352,18311 -258304,Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1,0,0.21952282,12799 -258314,CCN(CC)C(=O)COC(=O)c1ccc(O)cc1,0,0.17522132,15882 -258322,COC(=O)C(C(=O)OC)=C(/C=C/N(C)C)N(C)C,0,0.4293615,4914 -258339,COc1cccc(OC)c1OCCCCN1CCCC1,0,0.24357732,11394 -258365,O/N=C/c1c[nH]c2ccccc12,0,0.28900108,9225 -258420,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1,0,0.23464827,11930 -258421,S=c1[nH]nc(-c2ccncc2)n1Cc1ccccc1,0,0.17912762,15598 -258436,CC(=O)N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.15087727,17801 -258441,COc1cccc(C(=O)NCc2cccnc2)c1,0,0.118267275,20243 -258444,COc1ccc(OC)c(C(=O)c2ccc(C(=O)O)cc2)c1,0,0.21587253,13068 -258445,CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1,0,0.25335717,10867 -258446,CC1(C)CN=C(NC2CCCCC2)S1,0,0.2400512,11606 -258459,CCN(CC)C(=O)Oc1ccc(Cl)c2ccccc12,0,0.30187744,8697 -258467,Cc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1,0,0.17238037,16120 -258480,CCN(CC)C(=O)CSc1nc(C)cc(-c2cccs2)c1C#N,0,0.37716573,6218 -258490,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC,0,0.5123289,3315 -258499,Cc1ccc2oc(Nc3nc(C)cc(C)n3)nc2c1,0,0.43491656,4783 -258515,Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1,0,0.22289313,12577 -258524,CCCc1cc(=O)oc2cc(C)c3c(C)coc3c12,0,0.5849209,2266 -258525,Cc1c(C#N)c2ccccc2n1CC(=O)NCC1CCCO1,0,0.16863178,16411 -258531,c1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.3239208,7877 -258537,COc1ccc(Br)cc1/C=N/n1c(C)nnc1C,0,0.39235318,5806 -258544,C=CCNC(=O)c1cccc(Br)c1,0,0.094956234,21755 -258555,O=C1CC(Cc2ccccc2)C(=O)N1Cc1ccco1,0,0.15307319,17610 -258565,COc1cc(C2CC(=O)C=C(O)C2)cc(OC)c1OC,0,0.5118047,3325 -258569,CCCCOC(=O)Nc1ccccc1C(N)=O,0,0.16468701,16720 -258603,CCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.26153576,10417 -258608,CN(C)P1(N(C)C)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,0,0.1903318,14794 -258634,O=C(Nc1ccc(Cl)cc1)N1CC=CCC1,0,0.21434565,13177 -258658,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.27271032,9919 -258664,CC(=O)SC(C)CC(=O)Nc1ccccc1,0,0.13160779,19282 -258667,CCOC(=O)c1sc(NC(=O)CCSC)nc1C,0,0.27281633,9912 -258677,NC(=O)CN1CCOCCN(CC(N)=O)CCOCC1,0,0.10153219,21367 -258682,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cc1,0,0.14025462,18623 -258689,CCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.16010301,17050 -258695,Cc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.22586271,12417 -258696,CC12CN3CC(C)(CN(C1)C3c1cccnc1)C2=O,0,0.18173368,15410 -258714,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(C)(=O)=O)cc1,0,0.17914562,15596 -258722,CCCC(=O)C1=C(N2CCCC2)CC(CC(C)SCC)CC1=O,0,0.23240209,12045 -258734,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1,0,0.12826164,19510 -258736,CCOC(=O)c1sc(NC(=O)COC(=O)c2ccco2)nc1C,0,0.24040264,11584 -258751,CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1,0,0.15952484,17109 -258756,Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccccc2)n1,0,0.5783227,2356 -258780,Cc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5443857,2829 -258807,CC(C)CNC1=CC(=O)CC(c2ccco2)C1,0,0.23691037,11807 -258828,O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.29304522,9052 -258836,Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.23808606,11731 -258843,CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1OCC,0,0.1564559,17347 -258847,CCCCOC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.12194568,19972 -258868,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCO,0,0.32759136,7747 -258874,CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.12577654,19698 -258916,Cc1ccc(SCC(=O)N2CCCC2)cc1,0,0.13579877,19000 -258919,O=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O,0,0.14699094,18115 -258927,COC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1,0,0.57155854,2457 -258935,NC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1,0,0.08498664,22270 -258947,CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.1445739,18287 -258948,O/N=C/c1cccn1-c1ccc(O)cc1,0,0.317175,8127 -258956,CS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.15990587,17072 -258966,COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,0,0.2701237,10046 -258997,CCOc1cc(C(=O)NCCOC)cc(OCC)c1OCC,0,0.22822934,12284 -259012,CC(=NCCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.10047149,21429 -259014,C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(O)c1,0,0.4144045,5271 -259017,COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc1OC,0,0.3624412,6637 -259019,O=C(COc1ccccc1Cl)Nc1ccc(Cl)cn1,0,0.24071407,11566 -259067,CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1,0,0.27377456,9855 -259071,COc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1,0,0.29573318,8937 -259073,Cc1cc2ncn(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2cc1C,0,0.38895726,5883 -259083,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccccc2C)CC1,0,0.21948034,12802 -259093,CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.10498244,21141 -259100,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)nc(C)n1,0,0.12270278,19923 -259115,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl,0,0.2447473,11333 -259152,CCOC(=O)C1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1,0,0.048853345,23246 -259162,Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,0,0.46288693,4177 -259163,COc1ccc2ccccc2c1C(O)c1nccn1C,0,0.4718102,4012 -259184,CC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1,0,0.16927832,16356 -259214,COc1ccccc1NC1C=CS(=O)(=O)C1,0,0.13546029,19018 -259217,Cc1cc(C)c2c(CC(=O)O)coc2c1,0,0.26552728,10244 -259224,CCCS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.11664044,20350 -259237,COC(=O)c1cc(=O)c2ccc(OC)cc2o1,0,0.22381534,12528 -259357,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1,0,0.31562886,8192 -259361,Cc1nnc(SCC(=O)NC(C)c2ccccc2)[nH]c1=O,0,0.08191943,22413 -259385,COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1,0,0.3178772,8096 -259390,CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1,0,0.4941357,3609 -259394,COc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.5121558,3319 -259397,CC(=O)c1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1,0,0.15274042,17641 -259433,COC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,0,0.53163934,3023 -259443,O=C(O)CCCC(=O)NCCCCc1ccccc1,0,0.07763456,22593 -259451,COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.59878093,2090 -259459,C=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.11154727,20675 -259475,Cc1nn(Cc2ccccc2)c(N)c1-c1ccccc1,0,0.45627716,4306 -259480,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCOCC1,0,0.38849393,5897 -259483,CCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F,0,0.18875968,14909 -259496,CCOc1cccc(OCCOCCN(C)Cc2ccccc2)c1,0,0.38630795,5967 -259513,Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F,0,0.67394847,1286 -259529,CCOC(=O)c1cnn(CC2CCCCC2)c1N,0,0.16995056,16313 -259544,CCNC(=O)c1c(O)c2ccccc2[nH]c1=O,1,0.21730676,12963 -259553,NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1,0,0.18685412,15035 -259561,CCC(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.11274458,20595 -259567,O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O,0,0.27586097,9767 -259571,CN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.11136769,20687 -259580,CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1,0,0.39019778,5851 -259582,O=C(NC1CCCCC1)N1CCCc2ccccc21,0,0.20754302,13594 -259585,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1276947,19555 -259609,COc1ccccc1N1C(=O)C2C3C=CC(C3)C2(C)C1=O,0,0.2912504,9121 -259632,Cc1nnc(NC(=O)c2cccc(F)c2)s1,0,0.108970165,20880 -259643,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccccc1,0,0.52272266,3173 -259655,O=C(O)c1cccc(-n2cnnn2)c1,0,0.10581581,21078 -259662,COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC,0,0.38488096,6009 -259679,Cc1onc(-c2ccccc2)c1C(=O)N1CCCc2ccccc21,0,0.5951385,2137 -259694,CCOc1ccc(Nc2ncnc(N)n2)cc1,0,0.24609108,11257 -259706,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(N)=O,0,0.23376423,11983 -259707,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1OC,0,0.24549824,11284 -259733,O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19392394,14536 -259755,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.10280803,21280 -259759,COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(OC)cc1Cl,0,0.3469221,7119 -259771,CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC,0,0.1940457,14526 -259778,CC1(C)C(c2ccccc2)=NC(c2ccccc2)N1O,0,0.414212,5275 -259792,CCOc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,0,0.26467523,10284 -259798,CC(=O)Nc1cccc(NC(=O)CCCC(=O)O)c1,0,0.10650763,21039 -259801,O=C1CC(=O)CC(c2ccccc2Cl)C1,0,0.25194976,10954 -259821,COCCCNCCOCCOc1c(OC)cccc1OC,0,0.290372,9173 -259822,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.55307764,2729 -259824,Cc1cccn2cc(-c3ccc(F)cc3)nc12,0,0.4567072,4300 -259826,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1,0,0.43831456,4706 -259837,Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C(N)=O,0,0.4030085,5515 -259851,CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21,0,0.6676801,1350 -259856,CN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.3468055,7121 -259860,CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2,0,0.39781436,5653 -259862,Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C,0,0.25322857,10875 -259881,CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12,0,0.71154517,977 -259898,COc1cc(C(=O)NCc2ccco2)c(Br)c(OC)c1OC,0,0.41030225,5358 -259942,CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.10631998,21053 -259943,CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O,0,0.16721931,16525 -259967,c1ccc(C2NCCn3cccc32)cc1,0,0.28532752,9363 -259992,Cc1n[nH]c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0,0.68012846,1217 -259995,CCN(CC)C(=O)COc1ccc(-c2ccccc2)cc1,0,0.3572871,6801 -259997,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccsc1,0,0.39414045,5758 -260016,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.7784772,502 -260038,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1F)C2,0,0.21099892,13397 -260044,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.10638071,21049 -260045,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.24998933,11066 -260054,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.6391109,1642 -260065,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C,0,0.50475705,3431 -260089,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.13709106,18906 -260094,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(OC)c3)C2)cc1,1,0.5610087,2608 -260126,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)c1,0,0.11663729,20351 -260136,COc1ccc(OC)c(NC(=O)CSc2ncnc3sc(C)cc23)c1,0,0.5477243,2798 -260145,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3F)cc1S2(=O)=O,0,0.6623337,1394 -260176,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.33703336,7428 -260178,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1,0,0.6847432,1185 -260180,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ncccc4c3)C2)cc1,0,0.635493,1670 -260190,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.32475,7844 -260201,COC(=O)C1=C(c2cccc(NC(C)=O)c2)C[C@@H]2CC[C@H]1N2C,0,0.19925784,14169 -260238,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.6418137,1612 -260249,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C,0,0.3695475,6427 -260253,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,1,0.47999144,3865 -260274,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2850101,9371 -260281,O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.63092726,1724 -260318,CCC(C(=O)N(C(C)C)C(C)C)c1ccccc1,0,0.27797243,9660 -260326,CC(=O)N1c2ccccc2[C@@H](C)[C@@H]1C,0,0.20550151,13736 -260336,C/C=C(\NC(C)=O)c1ccccc1,0,0.27643886,9733 -260342,COC(=O)c1cc2cc(OC)ccc2n1C,0,0.25854346,10582 -260355,CN1C2Cc3c(n(C)c4ccccc34)C1CC=C2CO,0,0.41732076,5196 -260360,Cc1ccccc1N1C(=O)CC(C(C)(C)C)CC1=O,0,0.26794022,10136 -260380,CC(C)(C)C(C(=O)n1cccc1C#N)c1ccccc1,0,0.25818852,10595 -260405,CCC(O)(C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1OC,0,0.3610644,6674 -260411,CCOC(=O)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C,0,0.25490788,10776 -260420,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.30178156,8699 -260427,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1,0,0.37608448,6255 -260440,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.1544487,17502 -260483,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCCC2)c1,0,0.12662521,19654 -260487,CN(C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CC1,0,0.13804577,18822 -260509,CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.19460048,14495 -260513,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,0,0.26689297,10176 -260540,COc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.4333997,4818 -260552,Cc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.27078557,10005 -260560,C=CCN(c1ccc(Br)cc1C(=O)OC)S(C)(=O)=O,0,0.27315313,9896 -260598,O=C1CCC[C@@H]2Cc3nc4ccccc4cc3[C@@H]3CCN1[C@H]23,0,0.33231306,7577 -260629,CC(=O)Nc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1,0,0.31241384,8319 -260641,C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O,0,0.35273919,6938 -260666,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0,0.37103614,6388 -260679,CNCCc1ccccn1,0,0.18130703,15438 -260686,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1,0,0.19779454,14285 -260694,COCCn1nnnc1CN1CCC(Cc2ccccc2)CC1,0,0.17356513,16028 -260700,CC(=O)OC1(c2ccccc2)CCN(C)C2CCCCC21,0,0.1997607,14139 -260715,COc1ccccc1-c1ccc(Nc2cccc(C(C)=O)c2)nn1,0,0.48677787,3741 -260721,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O,0,0.71221995,973 -260724,CCOc1ccc(NC(=O)CSc2nc3cccnc3n2CCOC)cc1,0,0.20648889,13661 -260725,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1,0,0.2516962,10970 -260734,CCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12,0,0.25474638,10788 -260762,CCc1oc(C(=O)O)cc1COC,0,0.16106775,16988 -260774,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(OC)cc3)n2)cc1OCC,0,0.2632259,10342 -260783,O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1,0,0.27552104,9784 -260788,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.3373359,7418 -260789,CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.29594406,8928 -260804,CCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12367745,19855 -260811,Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.14351368,18376 -260846,CCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.1814387,15429 -260874,CCCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.25729138,10642 -260880,COc1cccc(-c2nnn(CC(=O)NC3CCCC3)n2)c1OC,0,0.115079366,20450 -260922,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,0,0.3530423,6928 -260946,Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9611558,7 -260951,CCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1,0,0.21859045,12868 -260976,O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1,0,0.30977026,8405 -260981,CCCCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.172113,16140 -260986,COC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1,0,0.18580633,15108 -260999,CCOC(=O)N1CCN(c2cc(C)c(C(C)=O)cc2F)CC1,0,0.19978623,14136 -261000,O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.26724815,10159 -261004,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.58722997,2231 -261019,CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O,0,0.40365243,5497 -261032,COCCCNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.18907566,14894 -261053,Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1,0,0.1977241,14291 -261054,COC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1,0,0.3072884,8491 -261056,COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC,0,0.31173167,8343 -261079,Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1,0,0.25865892,10576 -261090,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1,0,0.14233132,18461 -261108,COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.08835341,22103 -261116,CCOC(=O)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC,0,0.2561347,10706 -261135,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Cl,0,0.15103444,17781 -261150,O=C(Oc1ccccc1)c1ccc2nccnc2c1,0,0.2111177,13386 -261153,CCN(CC)C(NC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.26689193,10177 -261158,COc1ccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1,0,0.24231802,11474 -261163,O=C(O)CCC(=O)Nc1ccccc1N1CCOCC1,0,0.099463165,21493 -261166,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2cc(C)ccc2[nH]c1=O,0,0.45854467,4262 -261175,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C(C)C)cc1,0,0.066498645,22942 -261216,CCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1,0,0.07331386,22743 -261236,CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCC1,0,0.07097367,22815 -261251,Cc1ccc(NC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.15865575,17161 -261261,COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.16673453,16553 -261277,CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O,0,0.18589021,15101 -261289,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,0,0.49335292,3620 -261299,O=C(c1ccccc1F)N1CCC(O)(c2cccnc2)CC1,0,0.13623106,18972 -261300,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.56669664,2520 -261308,COc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1,0,0.14950779,17910 -261371,CCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.22621813,12396 -261373,Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.20270886,13926 -261376,CN(C(=O)C1CCOC1)c1nnc(-c2cnccn2)s1,0,0.14662299,18141 -261391,COC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.29585645,8931 -261399,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.2780767,9656 -261447,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.29641807,8913 -261459,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1OC,1,0.3358874,7472 -261468,C=CCn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20660883,13656 -261506,COc1ccc(N2C(=O)CN=C2Nc2cccc(C)c2C)cc1OC,0,0.38998094,5856 -261536,CN(C)Cc1ccc(O)c(CCc2ccccc2)n1,0,0.2743601,9835 -261553,CCOC(=O)N1CCC(NCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.08831142,22107 -261558,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1,0,0.20592602,13709 -261612,Cc1ccc(N2CC(C(=O)Nc3nnc(C(C)C)s3)CC2=O)cc1,0,0.089785226,22026 -261640,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)c1,0,0.19361669,14554 -261649,CSc1nc2cc(Cl)ccc2s1,0,0.33743754,7415 -261698,CC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12,0,0.397033,5667 -261705,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13747859,18874 -261735,C=Cn1nc(C)c2ccccc2c1=O,0,0.3062776,8537 -261736,Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1,0,0.1479301,18044 -261801,CCN1CCN(Cc2c(C)[nH]c3ccc(OC)cc3c2=O)CC1,0,0.4199108,5138 -261820,Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C,0,0.7588829,638 -261823,COc1ccc(-c2[nH]nc3c2C(c2ccncc2)C(C#N)=C(N)O3)cc1,0,0.42641965,4982 -261849,CCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1,0,0.272079,9954 -261878,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.14669165,18135 -261913,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.6559468,1460 -261919,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.39921892,5618 -261961,N=c1n(CCO)c2ccccc2n1Cc1ccc(Cl)cc1,0,0.71355164,958 -261980,COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1,0,0.32272014,7914 -261990,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2F)cc1,0,0.14935805,17925 -262121,CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.113033764,20575 -262127,CCOc1ccc(N2C(=O)C3CCCN3C2=O)cc1,0,0.23507243,11907 -262131,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)CC1,0,0.10600526,21069 -262132,CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1,0,0.15094516,17792 -262140,Cc1ccccc1OCC(=O)NCCN1CCCC1,0,0.12611857,19680 -262149,CCOc1nc(OCC)nc(N2CCC(C)CC2)n1,0,0.3861516,5973 -262185,Cc1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.15969968,17088 -262199,Cc1cc(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N,0,0.79210573,440 -262226,CC(C)n1nnnc1CN1CCN(C)CC1,0,0.16426896,16747 -262233,COc1ccc(CC(=O)OC(C)CN2CCCC2)cc1,0,0.23800553,11735 -262234,CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1,0,0.08186433,22417 -262249,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1,0,0.18938716,14867 -262290,CC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.3359733,7469 -262362,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)nc2)cc(OC)c1OC,0,0.52911186,3069 -262365,CC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.08443283,22299 -262374,CCOC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.21696068,12985 -262378,CC(=O)Nc1ccccc1-c1ccc(C)o1,0,0.2967216,8897 -262395,CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1,0,0.41005963,5362 -262398,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC(C)(C)C,0,0.17304851,16065 -262412,CC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.21307549,13262 -262417,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1,0,0.3001586,8762 -262430,COC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12,0,0.17430845,15957 -262432,N#CCCCCN1c2cccc3cccc(c23)S1(=O)=O,0,0.32917646,7687 -262463,COC(=O)C1(CCSC)NC(c2ccccc2OC)C2C(=O)N(C)C(=O)C21,0,0.17816456,15668 -262469,COC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.23179607,12083 -262479,COC(=O)c1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.17234442,16123 -262481,Cc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc1,0,0.6659327,1366 -262491,CCOC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.26124805,10433 -262549,Cc1ccc(CSc2nnnn2C)cc1,0,0.20357426,13879 -262622,CCc1c(C)nc2ncnn2c1Nc1ccc(C#N)c(Cl)c1,0,0.70264775,1049 -262634,Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br,0,0.31374255,8260 -262640,COc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c(OC)c1,0,0.08012033,22495 -262643,COc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.15929836,17123 -262653,COCC(=O)N(C)c1nnc(-c2ccccn2)s1,0,0.24480578,11328 -262661,O=C(O)CSCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.20060545,14080 -262670,CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.4082597,5400 -262686,CCc1ccc(-c2nn[nH]n2)cc1,0,0.15925415,17126 -262697,Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1,0,0.3960025,5694 -262708,CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.12766239,19560 -262709,CCCCCCSc1nsc(NC(C)=O)n1,0,0.23414667,11958 -262726,COc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.3812499,6096 -262728,CC1=C(C(=O)OC(C)C)C(C)NC(=O)N1,0,0.21482508,13140 -262756,CCC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.16802621,16464 -262771,CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O,0,0.16241479,16885 -262782,COCC(=O)NCCNc1nc2ccc(C)cc2cc1C,0,0.28452876,9397 -262785,CCN(CC)S(=O)(=O)c1csc(C(=O)NCc2ccccc2)c1,0,0.156407,17351 -262790,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2cc(C)ccc2C)cc1,0,0.13908999,18733 -262806,Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.13303012,19191 -262853,CC(=O)c1cccc(NC(=O)NCCS(C)=O)c1,0,0.04856892,23251 -262869,CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.2467081,11233 -262877,CCc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.18990041,14823 -262901,CCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27474406,9818 -263006,NS(=O)(=O)c1ccc(NC(=O)CSc2ccccn2)cc1,0,0.11842962,20230 -263026,CNc1nnc(-c2cccc(N(C)C)c2)s1,0,0.20658424,13657 -263063,Cc1nnc(SCc2ccc(Cl)cc2)n1CC1CCCO1,0,0.21429099,13182 -263091,CN(C)c1nc(SCCOC(=O)c2ccccc2)nc(N(C)C)n1,0,0.2414272,11524 -263104,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.17367424,16019 -263156,CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.20227605,13951 -263161,COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21,1,0.87404734,135 -263168,CCCCOc1ccccc1C(=O)NCC(=O)O,0,0.12678643,19638 -263169,COc1ccc(OC)c(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c1,0,0.27829736,9645 -263180,Cc1cc(NC(=O)c2oc3ccccc3c2C)ccc1-n1cnnn1,0,0.5848498,2267 -263211,Cc1nnc(SCCOC(N)=O)n1C,0,0.12971377,19412 -263213,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,0,0.29454044,8980 -263246,COCCn1nnnc1C(C(C)C)N1CCOCC1,0,0.13885538,18755 -263263,CCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CC,0,0.19634631,14381 -263264,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1,1,0.1980737,14269 -263290,COc1ccc2cc(C)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.57578135,2390 -263355,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1C,0,0.073021315,22756 -263358,O=C(NCCCNC(=O)C(F)(F)C(F)F)C(F)(F)C(F)F,0,0.20215845,13959 -263380,CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1,0,0.20173684,13987 -263383,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1,0,0.38654485,5961 -263389,COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.23439178,11945 -263391,CN(C(=O)C1CCCO1)c1nnc(-c2ccncc2)s1,0,0.12423004,19814 -263426,COc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1,0,0.17186756,16168 -263443,Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.19970791,14142 -263470,O=C(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCO,0,0.12646839,19661 -263480,COc1ccc2oc(C)c(C(N)=O)c2c1,0,0.28656673,9315 -263491,Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.46383572,4166 -263493,COc1ccc(S(=O)(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.47102365,4033 -263498,Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.1605735,17020 -263504,COc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.4130946,5299 -263517,Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1,0,0.24303038,11426 -263522,Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.33982822,7328 -263525,O=C(Nc1ccc(F)c(F)c1)c1cccnc1,0,0.095890306,21697 -263550,COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1,0,0.6836995,1191 -263597,CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC,0,0.044074457,23293 -263602,Cn1c(=O)n(C)c2cc(NS(C)(=O)=O)ccc21,0,0.1984323,14244 -263610,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)cc1,0,0.091794714,21911 -263612,COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.2193557,12811 -263649,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1,0,0.13681588,18920 -263666,CCC(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1,0,0.13260294,19222 -263668,COc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1F,1,0.34530848,7158 -263691,COC(=O)Cc1nnc(N)s1,0,0.15620977,17363 -263707,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)C2CCCC2)cc1,0,0.05321095,23193 -263710,CCOC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1,0,0.083793394,22330 -263714,CCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.16753963,16498 -263757,COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,0,0.2592342,10547 -263760,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.124383375,19799 -263787,O=C(O)C1C(c2ccccc2)C(C(=O)OCCCO)C1c1ccccc1,0,0.21387447,13212 -263790,COc1ccc(C2NCCC3(O)CCCCC23)c(OC)c1OC,0,0.35394436,6902 -263800,O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1,0,0.3549785,6880 -263815,O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.3552376,6874 -263818,CC(C)C(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.16821606,16451 -263839,COCc1[nH]nc2c1C(c1ccccc1F)C(C#N)=C(N)O2,0,0.3022859,8680 -263864,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)nc1,0,0.22644828,12381 -263870,CCOc1ccccc1NC(=O)CSc1nnc2c(CC)c(C)nc(N)n12,0,0.20576109,13718 -263873,Cc1cc(C)c2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1,0,0.6116942,1918 -263880,COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1,0,0.122739404,19922 -263883,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.4149429,5257 -263892,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.12596446,19691 -263909,COc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.10752228,20972 -263917,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(OC)c(O)c1,0,0.36651674,6526 -263923,CC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1,0,0.17193443,16159 -263925,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.20641075,13671 -263936,COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)CC2CCCO2)cc1,0,0.32572937,7818 -263946,COC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,0,0.15350698,17576 -263952,Cc1ccc(O)c(CNc2ccccn2)c1,0,0.28462747,9394 -263959,CC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1,0,0.042303335,23304 -263969,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC,0,0.23105319,12133 -263975,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.12854119,19490 -263981,Cc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.4310488,4875 -263984,CC1Oc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O,0,0.22751714,12324 -264045,COc1ccc(OCc2ccc(C(=O)O)cc2)cc1,0,0.20193371,13975 -264069,COc1cc(NC(=O)CSc2nccc(C)n2)c(C(=O)O)cc1OC,0,0.103869446,21212 -264097,CCOC(=O)C1(Cc2ccccc2)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21,0,0.2093472,13493 -264100,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1C,0,0.38000113,6127 -264107,Cc1cccc(NC2=NC(C)(C)N=C(N)N2)c1C,0,0.29728073,8881 -264113,Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1CC1CCCO1,0,0.17765902,15714 -264122,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1OC,0,0.37890473,6164 -264142,COC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.1728114,16085 -264154,CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC,0,0.31284612,8300 -264163,Cc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1C,0,0.22193724,12642 -264175,Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.17077157,16250 -264180,O=C(CCN1CCCCCC1)Nc1cccc(Cl)c1,0,0.27308604,9899 -264220,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1Cl,0,0.10456792,21167 -264247,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14301033,18417 -264257,CCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1,0,0.3508607,6993 -264268,COCCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.06986852,22851 -264277,Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1,0,0.3947897,5736 -264278,CCCC1CC(c2csc(N)n2)CCO1,0,0.22104394,12694 -264289,CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,0,0.2601243,10496 -264290,N#CCCn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21,0,0.7075651,1007 -264309,CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,0,0.23934709,11650 -264343,CC(C)NC(=O)c1ccc2c(c1)nnn2C,0,0.121265896,20035 -264350,CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.64354134,1592 -264351,CCc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)cc1,0,0.44603267,4517 -264356,CC(C)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.1949001,14471 -264363,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F,0,0.21274967,13289 -264376,O=C1CC(N2CCOCC2)C(=O)N1CCc1ccccc1,0,0.1452383,18242 -264395,Cc1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.73497844,789 -264398,Cc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl,0,0.23412664,11959 -264402,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1Cl,0,0.3970072,5669 -264411,COc1cc(C(=O)OC2CCN(C)CC2)cc(OC)c1OC,0,0.26719967,10162 -264418,COc1cccc(NC(=O)Cc2cccs2)c1,0,0.1874349,14996 -264447,O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2,0,0.33643115,7451 -264480,COc1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.22465265,12478 -264500,Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1,0,0.3961049,5692 -264506,COCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2,0,0.19915852,14176 -264512,CC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.2460801,11258 -264541,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.1785975,15635 -264546,Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.29265538,9068 -264549,CCn1nccc1C(=O)Nc1nccs1,0,0.1925466,14640 -264551,Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3,0,0.37863916,6170 -264580,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C)n2C)n1,0,0.07496009,22692 -264584,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.13857359,18781 -264587,CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.14992437,17879 -264633,CN1C(=O)SC(Nc2ccc(F)cc2)C1=O,0,0.24054256,11575 -264646,CCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1,0,0.14180508,18502 -264657,Cn1c(SCC(N)=O)nnc1-c1ccccc1,0,0.11067693,20750 -264667,Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C,0,0.25597772,10715 -264673,COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.090454735,21990 -264675,CC(C)c1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.40874714,5384 -264680,CCOC(=O)c1sc2ncn(C(CC)C(=O)OCC)c(=O)c2c1C,0,0.21745327,12951 -264719,CCNC(=O)c1sc(-c2ccccc2)nc1C,0,0.32915524,7689 -264720,OCC#Cc1cnc2ccccc2c1,0,0.31512693,8208 -264730,COc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1,0,0.40485686,5477 -264732,COc1cccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)c1,0,0.16529904,16679 -264735,COc1cccc(NC(=O)COC(=O)c2cccnc2)c1,0,0.11298945,20578 -264776,CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2,0,0.15550117,17420 -264778,O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O,0,0.19003616,14816 -264786,Cc1ccc(N2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.08924625,22054 -264891,CC(C)(C)c1ccc2c(c1)OCC(C(=O)O)O2,0,0.29618454,8923 -264901,COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N,0,0.23718722,11792 -264912,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.17240492,16117 -264913,Cc1ccc(NC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.41726288,5199 -264931,Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c1,0,0.1159254,20396 -264954,Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1,0,0.19934952,14166 -264967,CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21,0,0.14327112,18393 -264980,CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1,0,0.10537906,21114 -264985,O=C(c1cccs1)N1CCOCC1,0,0.10549825,21101 -264999,COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1,0,0.8516708,193 -265001,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21,0,0.23156495,12101 -265022,CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N,0,0.65194875,1498 -265027,CN1C(=O)CC(C(=O)O)SC1=Nc1cccc(C(F)(F)F)c1,0,0.22275113,12587 -265044,O=C1NCCCCC1NC1CC(=O)N(c2ccccc2)C1=O,0,0.10662336,21030 -265046,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.28700975,9300 -265051,CCn1c(SCC(N)=O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.30328214,8642 -265089,COCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,0,0.050950468,23220 -265095,CS(=O)(=O)NCc1nnc(SCc2ccccc2C(F)(F)F)o1,0,0.22370905,12536 -265115,O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.17596646,15841 -265118,CC(=O)NC1CCC(C(=O)O)(c2ccccc2)C1,0,0.18127549,15441 -265157,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2,0,0.088510066,22093 -265160,Cc1ccc(C(=O)C2CCNCC2)cc1,0,0.21431355,13179 -265161,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1,0,0.3028909,8660 -265163,CCOC(=O)C(CCSC)NC(=O)CN,0,0.122989185,19905 -265172,CC1(C)Cc2c(sc3ncnc(N)c23)CO1,0,0.4462425,4515 -265173,Clc1ccc2oc(-c3ccccn3)nc2c1,0,0.3674767,6501 -265196,CSc1nc(C)cc(NC(N)=O)n1,0,0.19111988,14739 -265202,Cc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3)c2n1,0,0.6918335,1135 -265211,CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.2511493,11004 -265220,O=C(NCc1ccccc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1,0,0.12297304,19906 -265239,CSc1nnc(-c2ccccc2)n1C,0,0.1717753,16173 -265242,COc1ccccc1N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,0,0.275299,9795 -265287,COc1ccccc1N=c1oc2c(OC)cccc2cc1C(=O)NCc1ccco1,0,0.72563607,864 -265298,CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.33882955,7363 -265310,Cc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1,0,0.27719012,9697 -265353,O=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1,0,0.12410281,19821 -265355,COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.6226543,1814 -265413,CN(C)c1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.57068497,2471 -265426,COc1ccc(C(=O)OC(C)CN2CCOCC2)cc1OC,0,0.16025707,17044 -265427,CC(C)(C)c1cc(CN2CCOCC2)c(C(=O)O)o1,0,0.2123366,13313 -265456,COc1cccc(C(=O)SC2=NCCS2)c1,1,0.21690196,12991 -265479,NC(=O)C1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2)CC1,0,0.3405503,7304 -265481,Cc1ccc2nc(/C(C#N)=N/O)[nH]c2c1,0,0.38386258,6030 -265491,COc1ccccc1N1CC(C(=O)OCC(=O)c2ccc(F)cc2)CC1=O,0,0.09530216,21732 -265505,CCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C,0,0.11348591,20546 -265508,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(C(C)C)n2CC)c1,0,0.1575526,17253 -265509,COc1cccc(N2CC(C(=O)OC(C)C(=O)c3ccccc3)CC2=O)c1,0,0.120699175,20076 -265517,CC(C)NC(=O)CN1CCN(c2ncccn2)CC1,0,0.14165342,18516 -265518,C=CCn1c(=N)n(CC(=O)OC)c2ccccc21,0,0.20511271,13775 -265530,CCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.10529293,21125 -265580,C=CCNC(=O)c1ccc2c(c1)nnn2C,0,0.0689327,22881 -265603,COc1ccccc1NC(=O)CCN1CCCCCC1,0,0.19758798,14303 -265606,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1,0,0.28052884,9544 -265616,Cc1ccc(NC(=O)CS(=O)CC(=O)NCC2CCCO2)cc1,0,0.105293505,21124 -265632,Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)NCc3ccccc3)cc12,0,0.2237426,12534 -265682,COC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2,0,0.12961915,19416 -265685,CCCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.14139026,18538 -265688,CCN(CC)CCOC(=O)c1c(C)oc2ccc(OC)cc12,0,0.44837144,4467 -265692,COc1cccc(-n2c(C)nnc2SCC#N)c1,0,0.15551774,17416 -265710,COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.64823025,1542 -265715,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(C)c1C,0,0.72189486,892 -265719,CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2,0,0.28597304,9338 -265720,Cn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1,0,0.10815717,20932 -265724,COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.5411327,2882 -265742,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.15495631,17458 -265745,Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)CC1CCCO1)C(=O)C(C)O2,0,0.18958907,14855 -265746,CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16142912,16957 -265755,Cc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2C)cc1,0,0.07425483,22713 -265762,CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1OCC,0,0.2560064,10712 -265765,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccnc1,0,0.31504926,8210 -265770,O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1,0,0.16849658,16429 -265772,Cc1ccn(CC(=O)O)c(=O)c1,0,0.12136049,20025 -265778,FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1,0,0.59698015,2116 -265779,CCCN(CCC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1,0,0.2841237,9415 -265784,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1Cl,0,0.28616133,9331 -265853,CCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1,0,0.20229372,13949 -265873,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1Cl,0,0.17553088,15861 -265885,CCn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.17335036,16039 -265892,CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1,0,0.39820582,5647 -265893,CCn1c(SCC(=O)NCc2ccco2)nc2cccnc21,0,0.17472698,15931 -265908,CCOC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1,0,0.24516119,11303 -265920,CC(=O)NC1CC2CCCC(C1)N2,0,0.108027026,20943 -265921,C=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.35440686,6896 -265932,Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.15535025,17428 -265935,Cc1c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.15673044,17320 -265943,CCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.14798862,18040 -265950,COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.1650332,16694 -265972,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)n1,0,0.18393326,15240 -265985,O=C(CN1CCC(NC(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F,0,0.07910261,22538 -266000,CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.2509616,11020 -266001,Cc1ccc(Oc2nsnc2N2CCOCC2)cc1,0,0.20717199,13617 -266008,CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.095375754,21726 -266017,CC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1cccc2ccccc12,0,0.48413986,3796 -266024,Cc1cc(NC(=O)CCCC(=O)O)nc(C)n1,0,0.14740846,18080 -266048,COc1ccccc1NC(=O)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.08846095,22099 -266050,CCOc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.1952911,14446 -266051,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,0,0.11254547,20611 -266070,CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3)cc2c1,0,0.24826534,11146 -266071,COCC(=O)N(C)c1nnc(-c2cnc(C)cn2)s1,0,0.25182214,10961 -266074,CCNc1nc(NCC)nc(N(C)n2cnnc2)n1,0,0.2243937,12496 -266076,Cc1cc(C(=O)Nc2cccc(O)c2)c(C)o1,0,0.33820885,7393 -266114,Fc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1,0,0.37703738,6221 -266130,CCCn1nnnc1SCC(=O)N(C(C)C)C(C)C,0,0.14016591,18628 -266133,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1,0,0.3068164,8509 -266138,COC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C,0,0.19954073,14153 -266139,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,1,0.94608164,20 -266152,O=C(CSc1ncn[nH]1)c1ccccc1,0,0.21050915,13423 -266164,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc(C)cc2)c1,0,0.21342432,13243 -266185,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2ncccn2)CC1,0,0.29538557,8950 -266220,CN(C)c1nc2n(c(=O)n1)CCO2,0,0.17363,16024 -266223,COCCn1nnnc1C(c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCCCCC1,0,0.31695187,8136 -266256,Clc1ccc(-n2cnnn2)cc1,0,0.19204555,14674 -266257,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1,0,0.13475227,19074 -266279,CC(C)Oc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.17162168,16185 -266292,COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1,0,0.4202435,5129 -266296,CCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.55149263,2750 -266299,C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc21,1,0.79944587,410 -266302,O=c1nc(-c2ccccc2)c2ccccc2[nH]1,0,0.5196575,3219 -266315,CCOC(=O)Cc1c(C)c2c(C)[nH]nc2oc1=O,0,0.31746814,8120 -266332,Cc1cccc(C)c1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.11605133,20391 -266333,Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1,0,0.28440753,9402 -266347,Cc1cccc(C)c1NC(=O)C1CCCNC1,0,0.1278974,19540 -266377,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.26248908,10380 -266381,NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.12766798,19559 -266385,CCCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCCC)cc2C1=O,0,0.16591237,16631 -266394,CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1,0,0.36144593,6663 -266396,COc1ccc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc1,0,0.10272108,21286 -266423,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCC(N)=O)C1,0,0.09700521,21629 -266438,CCOc1ccccc1C1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2,0,0.3706516,6398 -266444,NC(=O)c1cc(N)ccc1N1CCCC1,0,0.17854138,15640 -266448,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1,0,0.41746747,5195 -266449,COc1cccc(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c1,0,0.34154823,7281 -266459,COc1cc(C(C#N)N2CCOCC2)ccc1O,0,0.25619045,10701 -266474,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.2653227,10251 -266508,CCn1c(=Nc2ccc(N3CCOCC3)cc2)ccc2ccccc21,0,0.62430453,1797 -266509,CCNc1cc(=O)n(C)c(=O)n1C,0,0.14850125,17984 -266515,CCOC(=O)NC1C=CS(=O)(=O)C1,0,0.1228065,19914 -266525,CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O,0,0.184265,15217 -266538,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.16721593,16526 -266548,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2ccc(C)cc2[nH]c1=O,0,0.48407957,3798 -266565,CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1OCC,0,0.2868428,9305 -266571,C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O,0,0.5468688,2805 -266574,COc1ccc(CNC(=O)C(OC(C)=O)c2ccccn2)cc1,0,0.10350517,21236 -266604,Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)sc3c2)cc1,0,0.58622843,2250 -266611,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.2651466,10260 -266624,Cc1cc2n(n1)C(c1ccccc1Cl)Nc1ccccc1-2,0,0.621768,1823 -266625,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12,0,0.12597352,19689 -266654,Cc1csc(NC(=O)CSc2nnc(-c3cccs3)n2C)n1,0,0.15048178,17837 -266657,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2,0,0.049413722,23240 -266670,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1OC,0,0.1409854,18568 -266683,O=C1CC(=O)N(c2cccc(Cl)c2)C(=O)N1,0,0.17491432,15905 -266691,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1,0,0.11965415,20141 -266702,CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.15215923,17696 -266732,CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.17161612,16187 -266743,CCCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.23214988,12069 -266748,O=c1[nH]cnc2cc(Cl)ccc12,0,0.2769893,9704 -266805,C=C(C)CSc1nc(N)cc(=O)[nH]1,0,0.20384586,13866 -266841,CC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1,0,0.08770488,22133 -266850,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16728269,16519 -266865,Clc1ccccc1Cn1nnc2c(NCCN3CCOCC3)ncnc21,0,0.41933563,5145 -266869,CCCNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1,0,0.12158573,20004 -266871,CCOc1ccccc1-n1c(COc2ccccc2)nnc1SCC(N)=O,0,0.18792082,14956 -266874,c1ccc(CN2C3=NCCCN3c3ccccc32)cc1,0,0.3892244,5875 -266876,OC(CN1C2=NCCN2c2ccccc21)c1ccccc1,0,0.3438189,7204 -266891,Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.41610077,5227 -266922,CCc1nnc(NC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)s1,0,0.24499711,11315 -266923,CCc1nc2ccccc2n1Cc1ccc(OC)c(OC)c1,0,0.3889195,5886 -266934,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.07493801,22694 -266935,Nc1cc(Br)c(N)c(Br)c1,0,0.34049028,7306 -266957,CCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1,0,0.15118456,17772 -266961,COc1ccccc1CC(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.15160918,17740 -266964,O=C(NCc1ccco1)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.17956229,15567 -266966,CCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.32081673,7986 -266977,Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,0,0.4582093,4271 -266989,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.22329888,12555 -266992,COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C(C)C,0,0.078875236,22548 -266997,COc1ccc(OC)c(N=c2oc3cc(O)ccc3cc2C(N)=O)c1,1,0.79666466,425 -267024,CC(C)OC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.15198776,17707 -267052,Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccc(Cl)cc1,0,0.6978224,1097 -267083,CCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1,0,0.21692216,12988 -267127,Cc1c(C)n(CC(O)CN2CCOCC2)c2ccccc12,0,0.2808896,9530 -267133,Cc1ccc(F)cc1NC(=O)c1cccc2nccnc12,0,0.4765111,3936 -267140,CCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1,0,0.16125995,16974 -267148,CSc1ccc2[nH]c(=O)cc(C)c2c1,0,0.35656282,6824 -267150,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1,0,0.10185287,21349 -267154,CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.29939047,8792 -267169,COc1cccc(-c2nnn(CC(=O)O)n2)c1,0,0.10878272,20892 -267181,Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.2596883,10518 -267185,CCOC(=O)CSc1nnc(-c2ccco2)n1C,0,0.15595786,17384 -267190,COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.25687164,10662 -267208,Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2,0,0.4914353,3658 -267214,CC(O)CCc1nc2ccc(C(=O)O)cc2[nH]1,0,0.13703445,18914 -267217,COC(=O)Cn1nnc(-c2cccc(OC)c2)n1,0,0.14459747,18286 -267243,Cc1[nH]n2c(=O)cc(Cc3ccccc3)nc2c1C#N,0,0.5002966,3506 -267259,COc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.13638297,18956 -267267,O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.2696652,10062 -267272,CCc1c(C)nc2[nH]nc(NC(=O)C(F)(F)F)n2c1=O,0,0.25487947,10779 -267279,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)c1,0,0.20298263,13909 -267284,COc1ccc(-c2nnco2)cc1OC,0,0.1509564,17790 -267316,C=CCNC(=O)CN1C2CCCC1CC(NC(=O)c1ccccc1C)C2,0,0.08816854,22115 -267319,CCn1nnnc1SCC(=O)c1cc(OC)ccc1OC,0,0.19416125,14521 -267344,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1OC,0,0.09966231,21480 -267367,COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2,0,0.81159234,344 -267380,COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1,0,0.28535974,9361 -267389,COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cn2)c1,0,0.2094146,13489 -267416,Cc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)no1,0,0.40840435,5395 -267442,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.14727445,18094 -267454,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.26731783,10157 -267469,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.17416903,15971 -267470,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.2344732,11939 -267488,CN(Cc1ccccc1)C(=O)c1ncn(C)c1C(=O)N(C)Cc1ccccc1,0,0.23701335,11802 -267492,CCCC(=O)O[C@H]1CC/C(C)=C\C=C(\[C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C,0,0.16179931,16937 -267508,COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.70225954,1053 -267516,Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1,0,0.85868,177 -267525,Cc1csc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1,0,0.8875118,93 -267526,COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1,0,0.8731148,139 -267536,COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OC1CCCC1,1,0.78597057,471 -267537,FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1,0,0.73866904,757 -267549,CC(C)(C)n1ncc2c(=O)n(Cc3cc(F)c(Cl)cc3Cl)cnc21,0,0.44575557,4525 -267594,CC(=O)N1CCN(c2ccc(NCc3ccco3)cc2)CC1,0,0.1897858,14834 -267596,COc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC,0,0.2421738,11480 -267601,CC(=O)N1CCN(c2ccc(N)cc2)CC1,0,0.15030351,17854 -267616,N#CN1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.33016577,7648 -267626,Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.5403016,2894 -267628,Nc1ccc2sc(N)nc2c1,0,0.22875568,12250 -267632,COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(C(F)(F)F)cc1)N2C,0,0.1774239,15742 -267638,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1,0,0.3264455,7785 -267640,CC[C@H](C)C(C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1,0,0.07638127,22646 -267664,CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.45866588,4256 -267667,COc1ccc2c(c1)C[C@]1(C)c3ccccc3C(=O)N(Cc3ccccc3)[C@H]21,0,0.6794113,1221 -267678,COc1ccc(CN2Cc3cccc4c3[C@@H](CC2=O)[C@H](O)[C@H](O)C4)cc1,0,0.38923484,5874 -267684,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N,0,0.65714926,1441 -267687,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)C#N,0,0.8248742,289 -267709,Cn1c(C=O)c(C#CC(C)(C)O)c2ccccc21,0,0.519748,3217 -267718,COc1ccc2cc(-c3ccsc3)ncc2c1,0,0.48061565,3854 -267734,O=C1c2ccccc2C(=O)N1CCC#Cc1ccc2cc(CCO)oc(=O)c2c1,0,0.49518487,3590 -267743,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccc(C(F)(F)F)cc1,0,0.60841596,1962 -267755,O=C1c2ccccc2NC(c2ccc(-c3ccccc3F)o2)N1O,0,0.63885206,1644 -267800,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)c1,0,0.76264554,611 -267801,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.7926304,437 -267824,NC(=O)c1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1,0,0.3290213,7695 -267826,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]cc(C=O)c45)ccc3n2C)c1,0,0.8445916,215 -267830,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)c1,0,0.7177339,927 -267831,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)cc1,0,0.72641635,854 -267833,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)cc1,0,0.82506734,286 -267854,COc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCCO2,0,0.8767021,126 -267855,COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1C=O,0,0.88937026,86 -267871,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC(C)(C)O)cc1,0,0.8312321,267 -267893,COCc1ccc(-c2c(-c3cc(OC)cc(OC)c3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.8154102,326 -267898,O=C(O)c1ccccc1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.5921331,2175 -267899,CN(C)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.43299305,4826 -267907,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(Br)cc2)c1,0,0.82238406,299 -267908,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(F)cc2)c1,0,0.7783792,503 -267911,COc1cccc(-c2ncc3ccccc3c2COC(=O)N2CCOCC2)c1,0,0.4300468,4894 -267914,CCCCC(=O)OCc1c(-c2cccc(OC)c2)ncc2ccccc12,0,0.51522523,3273 -267923,Fc1ccc2c(-c3cccc(C(F)(F)F)c3)c(-c3ccccc3)ncc2c1,0,0.86199015,167 -267953,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.72677183,850 -267974,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.83503914,251 -267976,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4cnc(OC)nc4)ccc3n2C)c1,0,0.7083873,1004 -268007,COc1cc(NC(=O)c2[nH]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.48071998,3850 -268030,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.41130015,5334 -268070,Cc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.38775888,5924 -268091,O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.053029455,23194 -268110,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.12987123,19404 -268120,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.1838128,15251 -268124,C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.4989147,3526 -268145,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(CC3CCCO3)CC(=O)N12,0,0.22774263,12315 -268163,CCCNC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1,0,0.15654857,17334 -268192,C#CCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCCC,0,0.15758693,17246 -268205,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.14076799,18586 -268207,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.14076799,18587 -268213,CC[C@@H]1CCCCc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.16317783,16831 -268218,Cc1c(C(C)C[C@H](C)O)oc(=O)c2c1Oc1c(C)c(C(C)C[C@H](C)O)oc(=O)c1C2,0,0.45300794,4364 -268227,CC(CCCCCCCCC(=O)O)N(CCO)C(=O)OC(C)(C)C,0,0.0797218,22509 -268245,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.21928568,12821 -268263,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.1844322,15210 -268294,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.18820314,14940 -268296,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.18368432,15262 -268320,COCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.49529105,3589 -268329,CCC(CO)Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ncn(C(C)C)c2c1,0,0.4771691,3925 -268339,CC(C)n1cnc2c(NCc3ccccc3)cc(Cc3ccc(F)cc3)cc21,0,0.8050119,380 -268352,CCC(CO)Oc1cc(NCc2ccc(C)cc2)c2ncn(C(C)C)c2c1,0,0.52489036,3139 -268358,CCC(CO)Oc1cc(NCc2ccc(C(F)(F)F)cc2)c2ncn(C(C)C)c2c1,0,0.541632,2879 -268388,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1Cc1ccccc1,0,0.48076198,3849 -268390,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.56174123,2594 -268422,c1cc2c(cc1CNc1ccc(N3CCOCC3)cc1)OCO2,0,0.3926873,5795 -268447,Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1,0,0.3042066,8598 -268449,CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.21821235,12899 -268459,c1cc2c(cc1[C@H]1OCC3C1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2,0,0.6010637,2058 -268462,CC1=CCC[C@H]2[C@H](C1)C(=O)C[C@@H](C)[C@]2(C)CC/C(=C/CO)CO,0,0.4251058,5011 -268507,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)cc3)C2)cc1OC,0,0.72490525,871 -268532,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1,0,0.38705418,5944 -268539,O=C1C=C(c2cc3ccccc3s2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.76207834,618 -268580,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.35881358,6748 -268583,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.80647826,372 -268587,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.7218476,893 -268597,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.27590355,9764 -268617,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1,0,0.25110844,11006 -268622,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC)c(OC)c1)C2,0,0.16624475,16598 -268644,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.22425102,12502 -268663,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.19474228,14481 -268676,COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)NCC(=O)N12,0,0.3013454,8717 -268687,O=Cc1c(Cl)cccc1Cl,0,0.3729473,6333 -268701,O=[N+]([O-])c1cccc(O)c1,0,0.24607228,11259 -268704,CNc1ccccc1,0,0.22869615,12255 -268707,NC(=O)c1ccccc1[N+](=O)[O-],0,0.18294849,15320 -268712,Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1,0,0.8887121,89 -268745,CC(=O)OC(C)=O,0,0.17959477,15565 -268746,C/C(C=O)=C/c1ccccc1,0,0.633604,1690 -268752,CCOc1cc(C=O)ccc1O,0,0.3802006,6122 -268766,CC(C)(C)OCC1CO1,0,0.19462876,14491 -268780,CC1(C)CC(=O)C=C(c2ccc(Cl)c(C(F)(F)F)c2)C1,0,0.42154548,5096 -268783,CC1(C)CC(=O)C=C(c2ccc3ccccc3c2)C1,0,0.39211366,5809 -268809,O=C1C=C(c2cc(Cl)cc(Cl)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.78870517,465 -268828,COc1ccc([C@H]2CC(=O)C=C(C#CC(C)(C)C)C2)cc1,0,0.37588227,6259 -268865,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.61245537,1914 -268878,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.6784616,1229 -268885,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.586185,2252 -268888,O=C(NCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.59757274,2109 -268945,Nc1ccn(CC(=O)NCc2ccccc2)c(=O)n1,0,0.105689436,21094 -268978,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.47051516,4046 -268986,CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,1,0.47972393,3875 -268988,c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2,0,0.6010637,2059 -268996,Cc1ccc(C(=O)c2nc(C(=O)NCCO)nc3ccccc23)cc1,0,0.46986958,4058 -269024,C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O,0,0.42552838,5001 -269062,COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1,0,0.8330612,260 -269084,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.10454638,21168 -269108,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,0,0.14362164,18363 -269117,Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccn2)c1,0,0.112547435,20610 -269128,Cc1ccccc1NC(=O)c1cccc2nccnc12,0,0.33056834,7638 -269130,CCN(Cc1ccccc1)C(c1cc2cc(C)ccc2[nH]c1=O)c1nnnn1CCOC,0,0.41914973,5150 -269154,O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccccc1,0,0.08429124,22309 -269157,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.19130473,14732 -269160,CCOC(=O)C1(C)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.14219339,18476 -269217,CC(C)c1c(O)nc(SCCN(C)C)[nH]c1=O,0,0.22347438,12548 -269220,COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1,0,0.15768418,17239 -269225,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1,0,0.500018,3513 -269233,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC,0,0.46438548,4157 -269253,O=C(O)CCCn1nc(C(F)(F)F)c2c1CCCCC2,0,0.15901363,17136 -269271,CCOCCCNC(=O)CN1C2CCC1CC(O)(c1ccc(OC)cc1)C2,0,0.21596484,13065 -269316,CC(C)Oc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.13054843,19359 -269317,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccccc1F,0,0.21812564,12904 -269319,Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.37613136,6252 -269322,O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1,0,0.17609876,15832 -269328,COc1cc(-c2nnc(-c3cccnc3)o2)cc(OC)c1OC,0,0.28564787,9349 -269329,COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cc4c(cc3NC(C)=O)OCCO4)n2)c1,0,0.46423912,4160 -269335,O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1,0,0.7459897,712 -269336,Cc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.27533674,9791 -269357,Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,0,0.18352726,15273 -269371,COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.27860534,9630 -269378,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.23403358,11968 -269382,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1OC,0,0.093300946,21839 -269383,COc1ccc(OC)c(C(=O)CSc2nnnn2C)c1,0,0.18929116,14873 -269396,CC(C)OC(=O)Cn1c(=O)oc2ccccc21,0,0.17290336,16078 -269407,CC(C)c1cc(C(=O)O)on1,0,0.10710974,20995 -269422,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.697857,1096 -269440,CCNc1cccc2c1C(=O)N(C)C2=O,0,0.26413035,10305 -269441,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.086608976,22184 -269457,Cc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12,0,0.6710845,1309 -269459,Fc1ccc2cnc(C3=CCCCC3)cc2c1,0,0.41463318,5263 -269466,O=c1oc(CCCO)cc2ccc(Br)cc12,0,0.4094607,5369 -269515,CN(C)Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12,0,0.44260067,4597 -269544,CCOC(OCC)c1cc2ccccc2cn1,0,0.25431842,10808 -269557,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.26133084,10428 -269558,COc1cc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc(OC)c1OC,0,0.2510335,11015 -269575,Cc1cc(C)cc(C(=O)NCC(=O)N2CCC(C(N)=O)CC2)c1,0,0.061886128,23048 -269579,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.089761905,22028 -269589,Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1,0,0.10913598,20870 -269595,Cc1ccc(NC(=O)COc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.22141966,12674 -269599,O=C(COc1ccc2cc(Br)ccc2c1)N1CCOCC1,0,0.15072457,17817 -269608,COc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.5223918,3180 -269628,COc1ccc(CNC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.27602363,9756 -269639,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)cc1Cl,0,0.1394424,18699 -269643,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NC1CC1,0,0.06359156,23022 -269644,CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.0777026,22589 -269647,COc1ccc2oc(C(=O)OCC(=O)N3CCCCC3C)c(C)c2c1,0,0.19924468,14170 -269670,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccccc1,0,0.21647918,13026 -269672,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1,0,0.10999182,20797 -269709,CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.1681761,16455 -269728,CN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.13886014,18754 -269743,Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1CC1,0,0.31762466,8111 -269750,O=C(CNC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.09918839,21516 -269753,CN(CC(=O)NCCc1ccccc1)CC(=O)Nc1cccc(F)c1,0,0.112375766,20626 -269782,CC1CCN(C(=O)COC(=O)/C=C/c2ccco2)CC1,0,0.11534889,20430 -269788,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CC1,0,0.108623154,20902 -269801,Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c2ccccc2n1,0,0.27493992,9810 -269811,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1,0,0.24636729,11246 -269816,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.29888678,8813 -269833,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.47399017,3979 -269853,Cn1cccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.13330778,19169 -269855,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.29119197,9123 -269858,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.22530486,12448 -269869,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(OC)c1,0,0.07961915,22515 -269884,COc1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c([N+](=O)[O-])c1,0,0.06941443,22866 -269887,Cc1ccc(CNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.0888641,22073 -269893,COc1ccccc1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.21666382,13015 -269895,CCCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05136761,23215 -269905,COc1ccc(CNC(=O)COC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1,0,0.10865891,20899 -269914,COc1ccc(CN(C)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(OC)c1OC,0,0.11741211,20301 -269927,Cc1cc(C(=O)NNC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)c(C)o1,0,0.20087597,14057 -269942,COc1ccc(C(=O)NC(C)c2cccnc2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.13719246,18896 -269966,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2)c1C,0,0.22455597,12484 -269982,CCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.15520968,17444 -269983,O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)Nc1ccc(F)cc1F,0,0.06797677,22901 -269984,COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1OC,0,0.10093501,21398 -269993,COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.08572499,22229 -269995,O=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2C1,0,0.47146517,4021 -269997,CCCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O,0,0.2482774,11145 -270000,CC1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1,0,0.34297258,7236 -270003,COc1cccc(CNC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.18373692,15261 -270005,CSCCC(NC(=O)c1ccco1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.111253984,20696 -270013,COC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.12759079,19565 -270027,Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)c1ccc[nH]1,0,0.22143403,12671 -270028,Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCC2)o1,0,0.36671543,6521 -270030,Cc1noc(C)c1CSCC(=O)Nc1cccc(C(F)(F)F)c1,1,0.2991264,8803 -270042,Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.09283913,21860 -270050,O=C(NC1CCS(=O)(=O)C1)c1ccccc1Cl,0,0.13224265,19242 -270063,CSc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O,0,0.07124798,22809 -270080,Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.25702515,10654 -270082,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(NC(C)=O)cc1,1,0.52000475,3215 -270083,O=S(=O)(c1ccc(Cl)s1)N1CCNCC1,0,0.26523632,10255 -270085,COCc1c(C(=O)NCCc2ccc(OC(F)F)cc2)oc2ccccc12,0,0.55655295,2668 -270090,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1,0,0.13618612,18977 -270101,O=C(CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1Cl,0,0.26568946,10238 -270107,COc1ccccc1N1CCN(C(=O)CSc2nnc(C)n2C2CC2)CC1,0,0.10531181,21122 -270130,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.3381409,7395 -270146,CCCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1=O,0,0.074842416,22696 -270150,CCOCc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccccc12,0,0.5568886,2663 -270154,CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2528904,10891 -270165,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F,0,0.10751505,20973 -270171,CC1CCCC(C)N1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.06285906,23032 -270176,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCCC1,0,0.10497279,21143 -270184,Cc1ccsc1C(=O)OCC(=O)NC1CC1,0,0.091897175,21908 -270188,Cc1ccc(F)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.15210566,17699 -270192,COc1ccc(C(=O)C(C)OC(=O)CNC(=O)C2CCCCC2)cc1,0,0.15260445,17660 -270201,CCOc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1OC,0,0.23813899,11730 -270221,CC(NC(=O)c1ccccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.33575895,7475 -270231,Cc1nn(CC(=O)NC2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C,0,0.07860438,22560 -270235,Cc1nnc(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)n(N)c1=O,0,0.14437665,18301 -270250,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1ccsc1,0,0.13600022,18985 -270258,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)C1(c2ccccc2)CC1,0,0.16251469,16879 -270264,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CC1,0,0.072605796,22768 -270289,COc1ccc(C(=O)COC(=O)C2COc3ccccc3O2)cc1F,0,0.23965088,11635 -270302,COc1ccc(OC)c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.40838298,5396 -270306,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Cl,1,0.25588122,10722 -270331,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccccc1OC(F)F,0,0.17837237,15652 -270335,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.14602181,18185 -270348,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1F,0,0.21292171,13272 -270357,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3F)cc2)n1,0,0.17372741,16013 -270361,O=c1cc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(O)cc2o1,0,0.35763532,6789 -270367,COc1cccc(CC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.12095188,20057 -270381,CSc1ncccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.21127577,13377 -270399,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.100901894,21401 -270414,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Cl,0,0.30017582,8761 -270431,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)C(C)NC(=O)c2ccco2)c1,0,0.13675043,18925 -270434,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.26044887,10480 -270442,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1,0,0.08564201,22231 -270468,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15755552,17252 -270492,O=C(COC(=O)CNC(=O)c1ccccc1Cl)NC1CC1,0,0.07024607,22840 -270499,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.3582133,6763 -270505,CC1CCCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c2)C1,0,0.15704331,17286 -270511,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1Cl,0,0.3588231,6746 -270542,CC(C)(CNCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3736794,6312 -270556,CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.24036093,11587 -270559,Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1CC1CCCO1,0,0.15521176,17443 -270563,Cc1cccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)c1C,0,0.8195859,308 -270565,Cc1cccc(C)c1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.07688973,22619 -270574,CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.1442714,18310 -270612,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.35410294,6900 -270629,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1Br,0,0.12665527,19651 -270637,CCN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1,0,0.11000557,20795 -270645,CCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1,0,0.5003092,3505 -270646,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCSc2ccccc2Cl)cc1,0,0.26591507,10224 -270654,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2)c1C,0,0.47250968,4001 -270666,O=C(NC1CCCC(C(F)(F)F)C1)c1ccc([N+](=O)[O-])o1,1,0.8746882,131 -270667,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(O)cc1,0,0.16651231,16576 -270674,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1,0,0.19920994,14174 -270691,Cn1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.25958216,10522 -270732,Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCC(C)c3ccccc3)CC2)cc1,0,0.093813404,21815 -270763,CC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.17377889,16006 -270764,CCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1,0,0.14115433,18558 -270779,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.19612694,14398 -270788,CC(NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cccnc1,0,0.16578563,16639 -270802,CCCN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.05880087,23111 -270809,Cc1noc(C)c1CSCC(=O)Nc1ccc(C#N)c(Cl)c1,0,0.43141636,4865 -270813,Cc1cc(S(=O)(=O)NC(C)c2nnc3ccccn23)ccc1Br,0,0.21412441,13195 -270814,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2cccs2)cc1,0,0.06650949,22940 -270824,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(OC(F)F)cc1,0,0.09622263,21675 -270827,NC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.083255574,22354 -270841,COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.33466724,7513 -270876,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.10537915,21113 -270877,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.237707,11755 -270885,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)N(C)C)cc1,0,0.28851372,9241 -270890,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)c1,0,0.2662059,10205 -270894,COc1cccc(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)c1,0,0.17970197,15555 -270896,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.53133315,3032 -270918,CCOc1ncccc1C(=O)OCC(=O)NCc1cccs1,0,0.13416407,19107 -270926,CC(=O)NC1N=C(C)N(c2ccccc2)C1=O,0,0.13061242,19353 -270927,O=C(O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1,0,0.06839799,22895 -270942,O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.09632484,21669 -270972,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.115405805,20426 -270981,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.21624756,13045 -270989,COc1cc(C(C)=O)ccc1OCC(=O)NCCCn1nc(C)cc1C,0,0.10125398,21384 -271009,O=C(CSc1ccccc1F)NNC(=O)c1cncc(Br)c1,0,0.12983146,19405 -271030,Cc1ccc(OCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.1727544,16089 -271031,C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.12080703,20067 -271040,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1,0,0.38528568,5998 -271043,COc1cc(OC)c(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC,0,0.43761477,4726 -271052,Cc1ccccc1C(=O)NCC(=O)NC1CC1,0,0.07366974,22730 -271062,Cc1nc(NC(=O)CSc2nnc(C3CC3)n2N)c(Cl)cc1Cl,0,0.16314217,16835 -271064,CN(C(=O)COn1nnc2ccc(Cl)cc21)C1CCS(=O)(=O)C1,0,0.09998753,21456 -271081,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccco1,0,0.086170904,22205 -271110,CCn1c(C)nc2cc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)ccc21,0,0.41371134,5285 -271137,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.12642767,19665 -271148,Cc1ccccc1-c1nnn(CC(=O)NC(=O)NC2CCCC2)n1,0,0.15731056,17264 -271152,COc1ccc(C(=O)COC(=O)C(O)c2ccccc2)c(OC)c1,0,0.21923289,12825 -271154,O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.5110163,3338 -271174,CC(Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)o1,0,0.08470542,22284 -271177,Cc1ccc(C(=O)NNCC(=O)Nc2ccc(Cl)cc2F)cc1,0,0.1813858,15433 -271179,O=S(=O)(NCC1COc2ccccc2O1)c1ccccc1F,0,0.21909474,12838 -271217,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.060005482,23087 -271218,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.21984772,12773 -271235,CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.25427434,10814 -271253,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCCC1,0,0.13313589,19181 -271257,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1,0,0.09535246,21728 -271259,O=C1CN(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc2N1,0,0.15141548,17754 -271272,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.09998167,21458 -271307,O=C(COc1ccc(Br)cc1)OCC(=O)N1CCOCC1,0,0.04877089,23247 -271319,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)c(F)c1F,0,0.04420145,23291 -271331,C[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.1370636,18910 -271336,O=C(CSc1cccc[n+]1[O-])NC1CCCCC1,0,0.11955792,20147 -271348,O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cccc(Cl)c1,0,0.3110872,8368 -271349,CC(NC(=O)c1ccco1)C(=O)OCc1ccccc1F,0,0.13030568,19375 -271368,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.49190387,3645 -271375,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,1,0.7189194,915 -271377,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.39301896,5787 -271387,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.29524103,8960 -271393,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.19661796,14363 -271409,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.10678501,21019 -271410,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)C(C)(C)C,0,0.34094533,7292 -271412,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.22056077,12722 -271413,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.08588102,22224 -271419,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.046152096,23274 -271425,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.49190387,3646 -271445,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.29215315,9088 -271453,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.74038565,748 -271476,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.1819394,15396 -271518,O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO,0,0.19993916,14125 -271520,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.56130874,2606 -271523,O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.14900672,17953 -271530,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.467772,4100 -271538,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.19152266,14719 -271559,O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.37706527,6220 -271569,O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.07532315,22683 -271574,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.07532315,22684 -271587,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.16626255,16595 -271612,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.29965222,8787 -271630,O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1,0,0.12437621,19800 -271642,C[C@@H]1COC(=O)CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.15940788,17115 -271654,O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1,0,0.19840363,14245 -271689,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.06451514,22999 -271701,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.046152096,23275 -271707,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.10954099,20840 -271713,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.29965222,8788 -271719,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.0675822,22911 -271720,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.30093986,8730 -271722,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.27833796,9644 -271733,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.059304163,23101 -271756,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.5456667,2819 -271761,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.31197497,8336 -271774,CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.5021697,3475 -271787,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.08977533,22027 -271789,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.111483745,20683 -271802,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.080718346,22467 -271816,COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)(C)O)O4,0,0.6767998,1254 -271836,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.18162157,15418 -271838,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.15825732,17201 -271841,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.25434682,10806 -271845,CC1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.3365065,7448 -271891,CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)[O-])O[C@H]2n1cc(Br)c(=O)[nH]c1=O,0,0.16485281,16708 -271938,O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12,0,0.6710405,1310 -271944,COc1ccc(/C=C(/C(=O)N2CCCCC2C(=O)O)c2ccc(OC)c(OC)c2)cc1,0,0.3999511,5605 -271949,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.14906761,17947 -271987,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.042028327,23306 -271999,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.10968321,20823 -272020,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCO)c1,0,0.8399089,236 -272060,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.086794764,22179 -272074,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)S(C)(=O)=O,0,0.1324946,19232 -272075,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.18467349,15194 -272076,COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1,0,0.10890158,20884 -272114,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cccs4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.20622842,13685 -272125,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.080826536,22462 -272130,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O,0,0.32818058,7727 -272141,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.13976534,18661 -272161,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.1176109,20291 -272163,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.09316439,21848 -272172,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16756931,16497 -272174,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.27785236,9670 -272187,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.15791652,17224 -272195,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.122947074,19909 -272211,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C,0,0.15554695,17415 -272283,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Cc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1303239,19374 -272312,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.15216388,17695 -272316,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.14407012,18325 -272327,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O,0,0.23185048,12081 -272329,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.2398305,11623 -272341,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09151171,21928 -272359,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.11770168,20283 -272370,CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1646486,16723 -272380,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12924765,19443 -272401,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.22762427,12321 -272402,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.21518068,13111 -272414,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2,0,0.16672629,16554 -272452,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.16295297,16847 -272460,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.22560813,12430 -272461,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc5c(c4)OCO5)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12248363,19935 -272484,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.20994177,13459 -272488,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.22877774,12247 -272495,CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.23493479,11916 -272501,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.086521275,22187 -272511,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.18414097,15229 -272520,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1836429,15267 -272528,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1,0,0.124345824,19802 -272529,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.18788782,14960 -272552,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.21546085,13093 -272556,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.13997892,18640 -272558,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.22950892,12210 -272585,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O,0,0.26108494,10443 -272612,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.17279544,16086 -272630,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.13844715,18786 -272636,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.13978867,18659 -272639,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.07355965,22735 -272640,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.2419265,11489 -272673,O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1,0,0.45689654,4297 -272695,O=C(O)CC1CCS(=O)(=O)C1,0,0.16370276,16794 -272726,CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(C)(=O)=O)cc1,0,0.12452365,19791 -272733,Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.33827433,7390 -272736,CN(C)C(=O)N1CCN(C(=O)N(C)C)CC1,0,0.12318262,19889 -272746,COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.22892083,12240 -272747,COc1ccccc1NC(=O)C1C2CCCCC21,0,0.21780744,12930 -272769,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CCOc1ccccc1,0,0.21369915,13220 -272790,C1CCC(n2nnnc2CN2CCN(C3CCCC3)CC2)CC1,0,0.11716367,20321 -272804,CCCCNC(=O)OCC(CC)NC(=O)OC(C)C,0,0.10941308,20847 -272811,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1C,0,0.11972443,20133 -272812,CC1CCN(c2ccc(C(=O)O)cc2)CC1,0,0.28894153,9228 -272826,COC(=O)CCn1nnc(-c2ccc(C)cc2)n1,0,0.1364417,18952 -272843,Cc1cc(OCC(=O)NCCCN2CCOCC2)cc(C)c1Cl,0,0.18669422,15045 -272888,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.20866998,13529 -272916,CN(C)C(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21,0,0.13358076,19148 -272931,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1,0,0.1358704,18994 -272949,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.15467824,17474 -272974,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1)NCC1CCCO1,0,0.04780339,23259 -273003,COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1,0,0.7359781,779 -273032,CN(C)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.14303435,18416 -273045,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccco1,0,0.22735977,12333 -273047,COc1ccc(OC)c(NC(=O)CSCC(=O)O)c1,0,0.118375435,20232 -273051,CCC(c1nnnn1CCC(C)C)N1CCC(C(N)=O)CC1,0,0.11905553,20192 -273053,Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.4212409,5100 -273077,CN(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.2312885,12119 -273091,CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.32021528,8003 -273092,Cc1cc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)no1,1,0.7217449,895 -273095,COc1cccc(NC(=O)C2CC(=O)N(C)C(=Nc3cccc(F)c3)S2)c1,0,0.23694506,11804 -273105,CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1,0,0.30368495,8622 -273113,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc(Cl)c1,0,0.24779283,11180 -273136,CC1Oc2ccccc2N(CC(=O)NCc2cccs2)C1=O,0,0.12694415,19617 -273145,COc1cccc(OC)c1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.2896627,9199 -273152,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1,0,0.15198357,17708 -273165,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1,0,0.121999055,19968 -273185,NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)COc1cccc(Br)c1,0,0.12601495,19687 -273186,O=C(CCNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.05738908,23129 -273189,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.25434318,10807 -273193,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cnccn1,0,0.30057368,8746 -273201,CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(=O)[nH]c1=O,0,0.1700734,16305 -273217,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc12,0,0.26318803,10344 -273224,COc1cc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc(OC)c1OC,0,0.21735902,12958 -273253,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1O,0,0.21930236,12819 -273261,COc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1OC,0,0.22097813,12703 -273271,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OC,0,0.050533924,23226 -273292,O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1,0,0.65661377,1449 -273298,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccccc1Cl,0,0.17738882,15745 -273299,Cc1cc(=O)oc2cc(OCC(=O)Nc3cccnc3)ccc12,0,0.18107545,15456 -273311,COCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O,0,0.08674239,22182 -273313,NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.108100355,20936 -273323,Cc1nnc(SCC(=O)NCC2CCCO2)n1Cc1ccccc1,0,0.11304972,20574 -273329,COc1ccccc1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.0851876,22253 -273355,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1S(N)(=O)=O,0,0.17458476,15935 -273383,N#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.1600183,17059 -273388,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.2664528,10194 -273390,O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br,0,0.10052922,21423 -273396,COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.13492028,19062 -273399,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CC1,0,0.075344175,22682 -273401,COc1ccc(C(=O)N/C(=C\c2ccc(SC)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.14994206,17875 -273404,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13730694,18887 -273415,O=C(CSc1ncnc2sccc12)N1CCCCC1,0,0.17905343,15604 -273422,Cc1cccc(C)c1NC(=O)CSc1ncnc2[nH]ncc12,0,0.2707375,10011 -273428,Cn1ccnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.09969766,21479 -273440,COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.064534396,22998 -273446,CC1CC(C)CN(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.07011154,22845 -273473,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1,0,0.12722398,19593 -273497,CC1CCCC(C)N1C(=O)COC(=O)c1ccccc1O,0,0.14026017,18620 -273501,O=C(COC(=O)/C=C/c1ccccc1)NCCc1ccc(F)cc1,0,0.1417335,18509 -273505,Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2)c(=O)n(C)c1=O,0,0.1059126,21076 -273512,O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.07042696,22836 -273529,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC,0,0.20626439,13682 -273532,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1,0,0.11666567,20348 -273536,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1O,0,0.21660542,13021 -273540,Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1[N+](=O)[O-],0,0.28965294,9200 -273543,O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11224534,20636 -273544,COc1ccc(NS(=O)(=O)c2cc(C(=O)NNC(=O)c3ccncc3)ccc2OC)c(OC)c1,0,0.21005873,13448 -273552,COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(OC)c1,0,0.07735668,22605 -273558,O=C(Cc1ccccc1)OCC(=O)c1ccc(F)cc1,0,0.13407518,19115 -273571,CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCCCC1,0,0.09360839,21824 -273572,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)ccc2OC)cc1,0,0.19243844,14645 -273578,COc1cc(C=O)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.501532,3490 -273582,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)no1,0,0.27336177,9883 -273585,CC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.18930826,14871 -273588,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1,0,0.18690793,15034 -273594,N#CCCN(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,0,0.24879071,11120 -273601,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2,0,0.048192944,23255 -273611,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl,0,0.28923872,9216 -273625,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.049734853,23236 -273626,N#Cc1ccccc1OCC(=O)NC1CCCCC1,0,0.21089037,13403 -273644,COc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1,0,0.11550097,20418 -273654,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.067391075,22918 -273664,N#Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,0,0.23441997,11943 -273670,O=C(NC(=S)Nc1ccc(Br)cc1F)C1CCCCC1,0,0.25385472,10841 -273673,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.11681801,20342 -273684,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.12976368,19410 -273692,CN(C)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.10659869,21034 -273710,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)cc1,0,0.2967886,8893 -273720,COc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)cc2C)cc1,0,0.57600266,2388 -273726,COc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)cc1,0,0.38511115,6002 -273738,COCCN(C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1403515,18613 -273742,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O,0,0.18479447,15185 -273748,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cnccn1,0,0.17286846,16081 -273782,COC(=O)c1ccc(CN=C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.28004792,9560 -273790,O=C(Nc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22361717,12541 -273812,CC(=O)Nc1ccc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.41159588,5331 -273817,COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(Br)c1O,0,0.6561662,1458 -273822,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2337493,11985 -273827,O=C(Nc1ccc(Br)cn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17273986,16090 -273840,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCCCC1,0,0.4812887,3842 -273860,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C(C)=O)cc2)c2ccccc2)cc1,0,0.34841767,7078 -273861,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1,0,0.28209096,9488 -273869,N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12629917,19672 -273870,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)n(C)c1=O,0,0.09427739,21786 -273871,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.5221069,3185 -273881,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.13443655,19096 -273883,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.44427112,4557 -273887,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.13085027,19331 -273889,O=C(COC(=O)c1ccccc1O)NCc1ccco1,0,0.13806301,18819 -273917,O=C(COC(=O)CNC(=O)c1ccccc1)NCCCc1ccccc1,0,0.06744806,22915 -273918,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCc2ccccc21,0,0.25299656,10885 -273924,COc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.18015231,15516 -273932,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.24981703,11079 -273966,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.30943662,8414 -273975,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.18802905,14951 -273983,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16058478,17019 -273987,CC(NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)cc1Cl,0,0.18315826,15301 -273988,COc1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18022314,15509 -273993,Cc1cccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c1C,0,0.25501832,10764 -273998,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.18244669,15363 -273999,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(N)s1,0,0.042295147,23305 -274011,N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.26208332,10398 -274012,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.22101004,12697 -274020,COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC,0,0.5330227,3004 -274030,O=C(COC(=O)c1cccc(F)c1)Nc1ccc(Cl)cn1,0,0.17527846,15879 -274037,COc1cc(OC)c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.24349615,11400 -274048,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1,0,0.12603882,19686 -274059,CSc1ncccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.19129477,14733 -274064,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCOCC1,0,0.34894273,7061 -274075,COc1ccc2c(CC(=O)NNC(=O)c3ccc(O)cc3)coc2c1,0,0.23704481,11799 -274076,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C,0,0.124406666,19798 -274077,Cc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1,0,0.07359565,22734 -274092,Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.209269,13495 -274097,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-],0,0.061740525,23051 -274099,COc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,0,0.15575941,17402 -274101,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1,0,0.12492191,19759 -274117,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.19684534,14347 -274121,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)cc1F,0,0.26597476,10220 -274140,O=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1,0,0.123481646,19872 -274158,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N3CCOCC3)c2C)cc1,0,0.13488908,19065 -274160,COc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.43983108,4665 -274178,Cn1c(N)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O,0,0.20999306,13456 -274179,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.09946191,21494 -274209,CN(C(=O)CSc1nncc2ccccc12)c1ccccc1,0,0.1882223,14936 -274220,CN(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.13363673,19143 -274226,CC1CCN(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)CC1,0,0.034498706,23335 -274233,CCN(C(=O)CSc1nnnn1C)C1CCCCC1,0,0.09328293,21842 -274238,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1,0,0.25894895,10565 -274251,Cc1ccc(C)c(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.096365415,21666 -274256,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.44406837,4561 -274258,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)ccc1Cl,0,0.08546302,22241 -274259,N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.11484987,20474 -274261,NC(=O)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.09280437,21862 -274263,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)N1CCCCC1,0,0.20526248,13762 -274268,O=C(CNC(=O)c1ccco1)NNC(=O)c1cccc(Cl)c1,0,0.08610725,22211 -274270,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24513386,11308 -274272,COc1cc(NC(=O)CCCn2c(=O)oc3ccccc32)cc(OC)c1,0,0.22445856,12492 -274297,Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1,0,0.13255686,19224 -274310,COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c([N+](=O)[O-])c1,0,0.07865306,22557 -274316,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.29866076,8825 -274329,Cc1csc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1,0,0.14962058,17895 -274349,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1,0,0.18096226,15461 -274352,Cc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c(C)o1,0,0.12461079,19781 -274367,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc([N+](=O)[O-])s1,0,0.36047584,6689 -274369,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1cccs1,0,0.107414484,20976 -274373,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.16823491,16447 -274377,Cc1nc(CC(=O)NNS(=O)(=O)c2cccc(Cl)c2Cl)cs1,0,0.13043678,19365 -274383,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(F)cc1,0,0.07809274,22579 -274384,C=CCN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.12040535,20088 -274396,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.17744005,15737 -274397,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1,0,0.16444378,16737 -274398,CCOc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1,0,0.07137922,22805 -274407,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.1932809,14582 -274439,COc1ccc2oc(C(=O)NC(C)c3ccccn3)c(C)c2c1,0,0.41529277,5248 -274441,Cc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2s1,0,0.24614376,11256 -274443,Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)sc2ccccc12,0,0.6283943,1752 -274453,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1,0,0.05010207,23233 -274464,CC1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC(C)O1,0,0.53543305,2965 -274477,O=C1CN(C(=O)CSc2ccccn2)c2ccccc2N1,0,0.16498399,16701 -274481,CN(C)C(CNC(=O)c1ccc2nccnc2c1)c1ccco1,0,0.19923414,14173 -274496,O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)NC(=O)NCc1ccccc1,1,0.17981403,15540 -274497,Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.18333802,15284 -274501,Cc1ccnc2nc(C(=O)OCC(=O)c3ccccc3)nn12,0,0.11283559,20592 -274506,O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)s1,0,0.17692992,15778 -274514,Cc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.15360285,17565 -274522,O=C(Nc1ccccc1C(=O)NC1CC1)c1ccccc1F,0,0.16501217,16697 -274523,O=C(COc1c(F)c(F)cc(F)c1F)NNC(=O)CC1CCS(=O)(=O)C1,0,0.058741957,23112 -274548,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1,0,0.10260299,21294 -274550,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl,0,0.41754043,5193 -274576,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.14671333,18134 -274597,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccn3)ccc2OC)cc1Br,0,0.41578427,5236 -274603,CC1(NS(=O)(=O)c2ccc(Cl)s2)CCS(=O)(=O)C1,0,0.18234284,15373 -274613,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.2429756,11429 -274615,COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.18927126,14875 -274637,Cc1cc(C)n2nc(SCC(=O)N3CCC(C)CC3)nc2n1,0,0.035827216,23329 -274647,COc1cc(C(=O)NNC(=O)CCOc2ccccc2C)cc(OC)c1OC,0,0.20488772,13790 -274668,Cc1nc(SCC(=O)NCC2CCCO2)nc(C)c1C,0,0.14417417,18315 -274692,COc1ccc(CNC(=O)CCC(=O)c2ccc(F)cc2)cc1OC,0,0.12993081,19397 -274711,COC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.07170427,22792 -274719,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)CC2)c1C,0,0.050281126,23231 -274723,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13789722,18837 -274734,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,1,0.34210005,7262 -274742,COc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.2691748,10088 -274744,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NC2=NCCS2)C(C)C)c1,0,0.11615778,20385 -274752,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(C)CC2)cc1,0,0.083106406,22358 -274768,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)c1ccccc1,0,0.21700546,12982 -274791,COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCOCC1,0,0.35918507,6733 -274808,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(C)n1,0,0.34438154,7183 -274811,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1C,0,0.39827695,5644 -274823,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.08525897,22251 -274824,Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccco1,0,0.14723065,18097 -274828,O=C(Cc1ccc(Br)cc1)NNC(=O)c1cccs1,0,0.15593196,17386 -274833,Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.18269442,15338 -274839,CC1CN(C(=O)COC(=O)c2ccc3ncsc3c2)CC(C)O1,0,0.14362389,18362 -274865,CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccnc1,0,0.08820956,22111 -274868,CC(=NNC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,0,0.21315223,13257 -274888,CCNC(=S)NNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1203385,20092 -274900,COc1cccc(CNC(=O)COC(=O)c2ccc(Cl)s2)c1,0,0.17459658,15934 -274904,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2ncsc2c1,0,0.42342442,5063 -274916,Cc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1[N+](=O)[O-],0,0.14628065,18164 -274923,CCOc1ccccc1Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.12745869,19576 -274926,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)Oc1ccccc1,0,0.30085045,8736 -274932,CC(=NNC(=O)c1ccc2nc[nH]c2c1)c1ccc(Br)cc1,0,0.42713708,4962 -274933,Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1C,0,0.1876346,14980 -274944,CC(=O)c1cccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c1,0,0.12375042,19847 -274954,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccccc1,0,0.18638176,15060 -274957,Cc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C,0,0.24667254,11235 -274980,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccccc1,0,0.23590845,11859 -275010,COc1ccc(CN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC,0,0.17933562,15577 -275023,O=C(CNC(=O)c1ccc(Cl)cc1)NNc1c(F)c(F)cc(F)c1F,0,0.22279237,12584 -275027,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CCS(=O)(=O)C1,0,0.15215276,17697 -275045,O=S(=O)(/N=C(/Nc1nccs1)c1ccc(F)cc1)c1ccccc1,0,0.22384273,12525 -275050,N#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.13961725,18675 -275066,COc1ccc(CCNC(=O)COC(=O)C2CC2)cc1OC,0,0.051977344,23203 -275075,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.23838875,11719 -275093,COc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1[N+](=O)[O-],0,0.15066855,17825 -275098,O=C(COc1ccccc1F)Nc1nc(-c2ccccn2)cs1,0,0.25463304,10793 -275111,O=C(CNC(=O)C1COc2ccccc2O1)Nc1ccc(F)c(F)c1,0,0.09000163,22015 -275119,O=C(c1cnccn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.09998706,21457 -275120,COc1ccc(Cl)cc1C(=O)NNC(=O)CNC(=O)c1ccco1,0,0.1622252,16902 -275144,COCCn1cnnc1SCC(=O)Nc1cc(C)on1,0,0.11294989,20582 -275146,CC1CCC(NC(=O)CSc2nncn2C)CC1,0,0.0741917,22714 -275149,O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1,0,0.093461916,21828 -275156,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCOCC1,0,0.08401777,22317 -275159,CCN(C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1,0,0.38992226,5859 -275170,O=C1CN(S(=O)(=O)c2ccccc2)CCN1,0,0.13092065,19323 -275191,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CC1,0,0.11511447,20448 -275208,O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc2c(c1)OCO2,0,0.2936906,9022 -275210,Cn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc21,0,0.29749954,8872 -275222,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccco1,0,0.15226136,17689 -275248,Cc1cccc(N2CCN(C(=O)c3ccc4nccnc4c3)CC2C)c1,0,0.28932756,9211 -275249,O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCOCC1,0,0.10959624,20831 -275273,CCOc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.27995548,9567 -275277,COCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc21,0,0.14660996,18143 -275289,CC1CCCC(NC(=O)COc2ncnc3ccccc23)C1C,0,0.21444632,13168 -275310,O=C(COC(=O)C1CC2C=CC1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.44888747,4451 -275315,CCOc1ccc2nc(SCC(=O)NCC3CCCO3)sc2c1,0,0.2097216,13471 -275321,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.1529168,17623 -275338,Cc1cc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)no1,0,0.35273293,6939 -275364,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.07305199,22754 -275368,Cc1cnc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)s1,0,0.21292941,13270 -275372,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnccn1,0,0.0745913,22702 -275374,COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3)cc(=O)oc2c1,0,0.25256422,10914 -275375,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)C1=NS(=O)(=O)c2ccccc21,0,0.32027587,8001 -275391,O=C1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2N1,0,0.29058844,9160 -275402,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.3925905,5797 -275410,NC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09341925,21832 -275414,CC1CCCC(NC(=O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)C1C,0,0.08755675,22142 -275419,Cc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.12494492,19757 -275420,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)O,0,0.087191984,22158 -275426,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccccc1F,0,0.0915966,21921 -275441,CCN1CCN(C(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)CC1,0,0.06491616,22987 -275443,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1S(N)(=O)=O,0,0.107764535,20956 -275448,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1,0,0.11836114,20234 -275478,O=C(Nc1cccc(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.14554119,18222 -275482,Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1C,0,0.4215244,5097 -275484,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCC(C(N)=O)CC2)cc1,0,0.2357394,11869 -275494,O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NCCO,0,0.2068001,13648 -275497,COc1cccc(CNC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1,0,0.22034453,12739 -275498,COC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C,0,0.44224676,4610 -275521,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.37871847,6167 -275530,O=C(O)c1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1,0,0.63400084,1684 -275531,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.1183668,20233 -275535,CCc1ccccc1NC(=O)CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.33445054,7520 -275546,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.3092567,8418 -275551,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1,0,0.15497565,17455 -275565,CCn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.09940563,21498 -275591,CCc1ccc(C(C)NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.14159797,18520 -275607,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.17035416,16285 -275609,CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-],1,0.5927911,2166 -275619,CC1Sc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O,0,0.17859498,15636 -275628,O=C(CN1CCCC1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.22776115,12313 -275630,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1N1CCOCC1,0,0.29081872,9142 -275646,Cc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C,0,0.082865335,22373 -275650,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1,0,0.23700698,11803 -275679,CC(Sc1nnc(Cc2ccccc2)o1)C(=O)NC1(C#N)CCCCC1,0,0.17589138,15843 -275685,O=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.43350792,4809 -275688,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.39688617,5674 -275704,Cc1sc2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C,0,0.35856804,6754 -275718,CCCc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1,0,0.3015667,8708 -275723,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.291945,9092 -275729,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1C,0,0.23226729,12058 -275730,CC1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2ccccc2c1,0,0.44638282,4512 -275771,Cc1cccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)c1C,1,0.8260693,284 -275790,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.1461681,18176 -275811,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.081192,22442 -275831,COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.14116412,18557 -275833,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCCCC1,0,0.0956986,21705 -275851,COc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1,0,0.11818896,20250 -275872,O=C(CSc1ncccn1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1041888,21187 -275874,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1,0,0.10551517,21100 -275884,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1,0,0.16124207,16976 -275904,Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1C,0,0.09609029,21682 -275906,COc1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.21337396,13248 -275922,CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.04165318,23310 -275926,Nc1nc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]1,0,0.2952896,8953 -275938,Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]1,0,0.10522576,21129 -275952,O=C(Cn1cnc2ccccc21)OCC(=O)N1CCCCC1,0,0.07864641,22558 -275955,NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.09562343,21710 -275957,CC(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N(C)C1CCN(C)CC1,0,0.2096981,13472 -275964,CC1CC(C)CN(C(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1,0,0.20417649,13840 -275970,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.15182993,17723 -275972,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCCCC1,0,0.18180923,15403 -276003,CC1CCCC(NC(=O)COC(=O)c2ccc(Br)o2)C1C,0,0.0950489,21749 -276012,CC1CCCC(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)C1C,0,0.13576435,19002 -276013,COc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1OC,0,0.0854502,22242 -276017,O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1,0,0.056317735,23146 -276023,COc1ccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.09427725,21787 -276024,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccccc1,0,0.12316027,19892 -276068,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)cc1,0,0.19213158,14668 -276075,CC1CC(C)CN(C(=O)COC(=O)c2cncc(Br)c2)C1,0,0.14817163,18015 -276077,CCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1,0,0.07411249,22716 -276083,COc1ccc(C=NOCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1,0,0.27202192,9957 -276085,Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1F,0,0.2593284,10540 -276086,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(C)CCc1ccccc1,0,0.19046323,14782 -276087,Cc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1C,0,0.13834986,18794 -276095,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)cc2C)cc1,0,0.19510008,14457 -276135,CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCCCC1,0,0.15844922,17179 -276154,O=C(COC(=O)c1ccc(Br)o1)NCC1CCCCC1,0,0.056451987,23143 -276158,CC1CCCN(C(=O)COC(=O)C2=COCCO2)C1,0,0.054442,23180 -276165,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12752862,19572 -276170,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1991412,14178 -276175,CSCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C(C)C)c1nc2ccccc2[nH]1,0,0.24979393,11082 -276182,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.072283104,22777 -276183,Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)no1,0,0.110879496,20732 -276209,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1c(Cl)cccc1Cl,0,0.16500485,16699 -276210,C=CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.104006454,21203 -276237,COc1ccc(NC(=O)CC2CC3CCC2C3)cc1S(=O)(=O)N1CCOCC1,0,0.11500341,20460 -276239,CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1515937,17742 -276241,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2c[nH]c3ccccc23)C(C)C)c1,0,0.1706754,16257 -276256,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1,0,0.16535044,16676 -276259,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.31567252,8189 -276260,COc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.109604895,20830 -276268,COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1S(=O)(=O)Nc1cc(C)ccc1Br,0,0.26290035,10353 -276288,CCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1N,0,0.15100916,17783 -276292,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10956569,20837 -276294,Cc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.14261416,18443 -276309,N#CCC(=O)Nc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1,0,0.15988488,17074 -276312,CC1CCCCC12NC(=O)N(CC(=O)NNC(=O)c1ccc(Br)cc1)C2=O,0,0.045002416,23284 -276315,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1,0,0.10408677,21193 -276317,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O,0,0.34962976,7041 -276326,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.23785448,11745 -276332,COc1cc(C(=O)Nc2cc(C)ccc2C)ccc1OCc1c(C)noc1C,0,0.62023115,1843 -276347,Cc1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1,0,0.10482273,21154 -276349,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1,0,0.24722968,11209 -276375,COc1cc(CC(=O)OCC(=O)NC2CCCCCC2)cc(OC)c1OC,0,0.09723166,21613 -276397,Cc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.0961081,21680 -276419,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)nn12,0,0.14554273,18221 -276446,COc1ccc(CC(=O)OCC(=O)NCc2ccc(C)cc2)cc1OC,0,0.11494852,20466 -276463,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.15673412,17318 -276472,Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.18340744,15280 -276481,CC(Sc1nncn1C)C(=O)NCCC1=CCCCC1,0,0.1125546,20609 -276495,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1,0,0.20783365,13579 -276496,CS(=O)(=O)Cc1ccc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.21095327,13400 -276497,CN(C)c1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.17528324,15878 -276508,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)ccc1Cl,0,0.10778342,20955 -276519,CC(=O)Nc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1,1,0.534011,2987 -276526,CCOc1ccccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.1171804,20320 -276535,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3ccccc3c2)n1,0,0.27563506,9779 -276537,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.22864415,12257 -276541,Cc1cc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C,0,0.14521892,18246 -276545,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(F)cc1,0,0.35539693,6865 -276566,COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3C(=O)O)o2)cc1,0,0.33984506,7327 -276569,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.11114918,20704 -276570,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2Cl)cc1,0,0.24819624,11150 -276573,CC(=O)Nc1ccc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.1118564,20653 -276578,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1OC,0,0.354646,6892 -276579,Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.12631147,19671 -276599,Cc1ccnc2nc(C(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nn12,0,0.069245346,22870 -276612,CCOCc1cnc(C)nc1NCC(=O)c1c(C)n(C)c2ccc(OC)cc12,0,0.6426667,1606 -276628,O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCc1ccccc1,0,0.16570963,16648 -276636,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(NC(N)=O)cc2)cs1,0,0.24097323,11547 -276646,COc1cc(OC)cc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.055048693,23168 -276661,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.13928427,18710 -276665,COc1ccc(C(C)=O)cc1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.14282146,18426 -276667,CC(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.094187446,21794 -276679,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1,0,0.09495589,21756 -276689,CN(C)CC(C)(C)CNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.20013306,14110 -276695,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cn1,0,0.0793054,22530 -276702,Cc1c(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.41471145,5259 -276708,O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1O)c1ccccc1,0,0.37717235,6217 -276722,COc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cccs1,0,0.33879793,7365 -276727,COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)C(C)NC(N)=O)c2)cc1,0,0.25485364,10781 -276744,CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=CC3C1C5,0,0.41442075,5269 -276749,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.5427271,2861 -276762,CCOc1cc(NC(=S)Nc2cccc(C)c2)c(OCC)cc1NC(=O)CC(C)C,0,0.43127227,4871 -276783,COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C,0,0.23401023,11969 -276813,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.16896364,16383 -276822,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.18512575,15162 -276828,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.12214207,19964 -276904,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.34325105,7227 -276906,COC(=O)C[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OC,0,0.078712635,22554 -276946,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)CCCCc2ccccc21,0,0.15064126,17826 -276948,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@H](C)CCCCc2ccccc21,0,0.15064126,17827 -276952,Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)C2,0,0.40815043,5408 -277010,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1)N2,0,0.5215564,3193 -277034,CN1C(=O)N(C)C2(CC1(C)C)CC(C)(C)N(C)C(=O)N2C,0,0.13158132,19284 -277040,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.54538924,2821 -277044,Cc1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C,0,0.09419739,21793 -277061,COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.15694696,17295 -277079,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.28342795,9437 -277124,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,0,0.35323232,6927 -277133,CC1C2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,0,0.38592154,5981 -277158,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.16794507,16469 -277163,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.17316496,16053 -277164,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1,0,0.09534848,21730 -277167,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.15431565,17513 -277176,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.20460322,13810 -277194,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.12781362,19547 -277202,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC,0,0.08948603,22040 -277214,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.100917704,21399 -277230,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.0981649,21571 -277235,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.31705922,8133 -277238,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.22220099,12628 -277242,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.28582075,9343 -277262,CCNC(=O)N(C)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.076390356,22644 -277280,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1,0,0.24131876,11532 -277289,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,0,0.17180602,16170 -277293,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COc1ccccc1,0,0.15112844,17778 -277299,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.14848891,17986 -277303,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.12447486,19794 -277306,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccccc1,0,0.13105321,19315 -277310,CCNC(=O)N(CC)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.042015743,23307 -277330,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1,0,0.13543345,19021 -277331,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1,0,0.112374835,20627 -277333,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)NC(C)C,0,0.09611609,21679 -277334,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1,0,0.111283526,20695 -277339,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.109834,20810 -277341,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.16952357,16338 -277345,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.124238394,19811 -277374,O=C(O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.18165134,15414 -277375,CCOc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1,0,0.554474,2706 -277384,COc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC,0,0.18386106,15247 -277388,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O,0,0.1444518,18297 -277401,CC(C)CCn1nnnc1C(c1ccccc1F)N1CCC(C(N)=O)CC1,0,0.105795965,21081 -277421,C=Cn1c(C(=O)O)cc(CC)c1-c1ccccc1,0,0.33180237,7588 -277428,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.20387448,13861 -277429,Oc1ccc(Cl)cc1CNCC1CCCO1,0,0.22847551,12266 -277432,Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.6272875,1773 -277463,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.25488886,10778 -277464,CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.29567817,8941 -277469,CC(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,0,0.29295373,9054 -277474,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.18597241,15093 -277491,CC1CCN(c2ccc(C(=O)O)cc2N)CC1,0,0.3336033,7548 -277513,COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1O,1,0.7464367,709 -277517,CCOc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1,0,0.4012166,5556 -277520,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.22131087,12676 -277547,CCCC1(C(=O)OCC)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.13027802,19377 -277590,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.32205024,7940 -277599,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3cccc(C)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2825463,9468 -277607,Cc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.25688213,10660 -277621,COc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.13867669,18773 -277623,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.08601097,22220 -277667,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.17086747,16239 -277670,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.20614822,13692 -277677,CC(C)N(C(=O)[C@H]1CC(CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.22303428,12569 -277678,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.089991234,22016 -277685,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.14731197,18090 -277688,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.4616744,4200 -277698,CN(C)CCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.096916825,21634 -277707,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.08809477,22119 -277708,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.08180236,22419 -277732,COCCO[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.73798686,763 -277819,Cc1cc(C)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,0,0.2234592,12549 -277879,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](N)[C@@H]2O,0,0.4959413,3574 -277881,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](Br)[C@@H]2O,0,0.5406782,2887 -277887,CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.3152131,8205 -277900,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)[C@H](F)CC12,0,0.6653429,1373 -277911,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.08869821,22082 -277923,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.07611754,22655 -277926,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.08846749,22098 -277938,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)cc1,1,0.32906792,7693 -277947,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)C1CCCCC1,0,0.16605377,16611 -277952,CCc1sc(NC(=O)COC)nc1-c1ccccc1,0,0.4499451,4430 -277954,O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(F)cc2)cs1,0,0.41193357,5323 -277993,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCC2,0,0.35960704,6717 -278002,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1,0,0.31634608,8164 -278003,FC(F)(F)c1ccccc1Nc1nccs1,0,0.31566432,8190 -278005,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1,0,0.11169884,20664 -278007,CCc1cccc2c(C#N)cn(CC(=O)NCCOC)c12,0,0.15632188,17356 -278037,COc1cc(COCC(O)CN2CCOCC2)cc(OC)c1OC,0,0.24041584,11581 -278041,COc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,0,0.71632487,937 -278042,COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O,0,0.59585214,2130 -278045,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CC(C)CC(C)C2)no1,0,0.16614039,16606 -278103,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,0,0.45094642,4405 -278104,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.13721022,18894 -278113,CC(C)CC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1,0,0.2727095,9921 -278130,O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1,0,0.33518764,7497 -278131,O=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.55459106,2702 -278132,Cc1ccc(Cn2c(SCC(N)=O)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.13356636,19151 -278137,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.12393809,19831 -278152,CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.40820843,5405 -278162,Fc1ccc(Cn2nnnc2CN2CCN(C3CCCCC3)CC2)cc1,0,0.24296783,11432 -278173,CCOC(=O)c1c(NC(=O)CNCC(O)CO)sc(C)c1C,0,0.28874257,9231 -278174,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.10137511,21376 -278176,Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc1,0,0.2742952,9836 -278202,OCc1ccccc1CNCc1ccccc1,0,0.32675922,7770 -278219,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc1OC,0,0.17840505,15646 -278222,COc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,0,0.18048969,15497 -278225,CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.27696875,9705 -278248,Cc1nnc(Nc2ccc(C(=O)NCCO)cc2)c2ccccc12,0,0.2843863,9403 -278269,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCOCC1,0,0.10768614,20962 -278273,CCOc1ccccc1-n1c(SCC(=O)N(CC)CC)nnc1-c1ccccn1,0,0.2599141,10503 -278275,CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1,0,0.23212697,12072 -278310,COCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1,0,0.5920385,2178 -278366,CCCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.1305654,19356 -278394,Cc1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.2390077,11677 -278435,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.11731313,20309 -278439,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0,0.20876698,13525 -278444,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,1,0.63283086,1699 -278451,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0,0.74300534,731 -278458,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0,0.31778866,8102 -278460,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,0,0.20747754,13599 -278462,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12,0,0.20204057,13968 -278465,C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,0,0.15786657,17229 -278480,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.18911766,14890 -278494,CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.69583535,1107 -278506,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.19383672,14539 -278513,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.6914,1138 -278517,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.73627603,776 -278519,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.3105199,8382 -278523,CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1,0,0.24467477,11339 -278524,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.15648796,17345 -278526,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,0,0.53816885,2929 -278621,CC(NO)C(C)(C)NO,0,0.24568576,11274 -278633,Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2,0,0.4443405,4555 -278636,Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C,0,0.628448,1751 -278693,Cc1cc(=O)[nH]c(COc2ccccc2)n1,0,0.20317878,13901 -278697,CCCCCCN=CC1=C(O)CC(C)(C)CC1=O,0,0.071407914,22804 -278706,CCn1c(=O)c(C)nn2c3ccccc3nc12,0,0.26488858,10271 -278718,CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.09787552,21586 -278740,CCOC(=O)c1cncc(NC(=O)c2ccccc2)c1,0,0.26487726,10272 -278741,COn1c(C)c(C(C)=O)c2c3nonc3ccc21,0,0.45120478,4399 -278757,Cc1cc(C)nc(N(C#N)CC(=O)N(c2ccccc2)C(C)C)n1,0,0.58344966,2286 -278758,CCOC(=O)CNC(=O)CCCCCC(=O)NCC(=O)OCC,0,0.09036147,21995 -278771,CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24562515,11277 -278775,Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15730093,17266 -278792,COC(=O)c1c(C)[nH]c(C(C)=O)c1C,0,0.21901228,12841 -278808,C=CCNC(=O)CC(C)C(CCCCC)C(=O)O,0,0.13244301,19235 -278813,Cc1cc2c3nonc3ccc2n1C,0,0.4748164,3966 -278815,c1ccc(Cc2nn[nH]n2)cc1,0,0.12923972,19444 -278864,CCOC(=O)C(NC(=O)Nc1ccccc1)(OCC)C(F)(F)F,0,0.19640505,14377 -278903,CCOC(=O)C1=C(C)NC(SCC(=O)O)=NC1c1ccccc1,0,0.16998675,16309 -278906,C=CCn1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3,0,0.4005958,5577 -278935,O=C1CSC(=Nc2ccc(O)cc2)N1c1ccc(O)cc1,0,0.54392195,2837 -278944,CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F,0,0.1599803,17063 -278948,CNP(=S)(NC)OCCOc1ccc(OC)cc1,0,0.23086898,12145 -278980,COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.16438706,16742 -278983,CCCCCCS(=O)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)CCCCCC,0,0.17347234,16034 -279004,O=c1cc(O)nc2n1CCCS2,0,0.19077872,14765 -279015,O=C(O)c1sccc1S(=O)(=O)c1ccccc1,0,0.13888307,18752 -279066,CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C,0,0.4228262,5077 -279072,C=C(C)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4,0,0.24687448,11226 -279104,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F,0,0.18240833,15367 -279138,COc1ccc(CCN/C=C2/CC(=O)NC2=O)cc1OC,0,0.42481807,5020 -279160,Cc1cccnc1N(C(=O)Nc1ccccc1)C1=NCC(C)(C)S1,0,0.15610202,17373 -279170,CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.40488937,5475 -279195,CC(C)c1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.43819112,4712 -279209,NC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.6208815,1834 -279254,CCOC(=O)c1c(C)oc2ccc(OCC(=O)N(CC)CC)cc12,0,0.26983887,10055 -279260,O=C(O)C(Cc1ccccc1)n1cnnn1,0,0.15992825,17068 -279263,Clc1ccc(SCc2cn3ccsc3n2)cc1,0,0.20502308,13777 -279267,O=C(c1ccccc1)c1coc2ccc(O)c(CN3CCOCC3)c12,0,0.5949738,2139 -279273,CCCC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.17885265,15621 -279276,CCOC(=O)C(C)c1nc2ccccc2[nH]c1=O,0,0.22221398,12627 -279279,Cc1ccc(N(C=NC#N)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2496916,11084 -279293,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,0,0.10059297,21420 -279308,Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C,0,0.19650376,14374 -279330,COC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.1409327,18572 -279340,CCNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.06193249,23046 -279345,NCC(O)COCCC12CC3CC(CC(C3)C1)C2,0,0.39108825,5832 -279361,COc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1,0,0.26474667,10280 -279407,O=C(O)CSCc1nc2ccccc2s1,0,0.21662757,13018 -279411,COc1ccc(CCNC2=NCC(C)S2)cc1,0,0.14819682,18013 -279412,C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21,0,0.2024611,13938 -279421,C=C(C)n1c(=O)[nH]c2ccccc21,0,0.17983904,15535 -279426,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC)cc1,0,0.10233644,21310 -279434,ON1C(c2ccccc2C(F)(F)F)N(O)[C@H]2CCCC[C@H]21,0,0.56313485,2576 -279450,COC(=O)CN1C(=O)N(c2ccccc2)C(N(O)C(=O)Nc2ccccc2)C1(C)C,0,0.18694846,15028 -279461,CC(=O)Nc1cccc2c1OCCO2,0,0.17845899,15642 -279465,CCNC(=O)N1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.11630865,20375 -279474,Cn1c(=O)n(C)c2cc(C(=O)c3ccccc3)ccc21,0,0.36484867,6570 -279492,O=C(O)CCN(CCC(=O)O)c1ccccc1,0,0.14888883,17961 -279533,CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1,0,0.32925826,7682 -279564,CC1(C)N([O-])C(c2ccccc2)=C[N+](=O)C1(C)C,0,0.2552106,10751 -279575,CCc1nc2sc3c(c2c(=O)o1)CCCC3,0,0.43555996,4769 -279577,C=CCSc1nncn1/N=C/c1ccc(OC)cc1,0,0.47887236,3889 -279583,NC(=O)c1ccc(-c2ccc(Br)cc2)o1,0,0.32111406,7969 -279590,N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)c1ccco1,0,0.86776656,153 -279617,C/C(=N\O)c1c(C)c2ccccc2n1C,0,0.32102945,7974 -279619,CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C,0,0.24476495,11331 -279633,COc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.13828017,18801 -279640,N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.24932212,11098 -279641,O=C(Nc1ccccc1)OCc1ccccn1,0,0.17913255,15597 -279655,COc1ccccc1NC(=O)c1cc(C(=O)O)ccc1C(=O)O,0,0.16408636,16758 -279659,CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c12,0,0.5945406,2145 -279660,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.1972812,14322 -279661,COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.17765002,15715 -279662,COc1ccc(C(=O)NCC(=O)n2nc(C)cc2C)cc1OC,0,0.0651207,22979 -279681,CN(C)CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.10961817,20828 -279692,COC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.17259122,16102 -279700,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCC(C)CC1,0,0.23789406,11741 -279715,Cc1cccc(N=C2NC(=O)CS2)c1C,0,0.3117979,8339 -279723,CCC(=NCc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.19953069,14155 -279724,CC(=O)N1C2CCCCC2S[C@H]2CCCCC21,0,0.3323431,7573 -279725,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.25397477,10834 -279761,CN1CC(=O)Nc2ccc(F)cc2C1=O,0,0.35161617,6978 -279767,CN(C)CCN=Cc1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.17369802,16015 -279786,CCCCc1ccc2[nH]cc(CCN)c2c1,0,0.24089706,11553 -279791,CSCCC(CO)NC(=O)OCc1ccccc1,0,0.16407976,16759 -279792,CCC(CC)c1nc2cc(OC)c(OC)cc2c(=O)o1,0,0.4450394,4538 -279793,CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccccc1,0,0.11286202,20587 -279794,CC(=O)c1ccc(-c2nc3ccccc3n2C)o1,0,0.3527659,6937 -279796,CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,0,0.622045,1820 -279855,COc1ccccc1NC(=O)c1c(C)cc(=O)oc1C,0,0.3525171,6944 -279878,CCOc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.30024046,8760 -279888,O=c1c(=O)n(O)c2ccccc2n1O,0,0.2043566,13828 -279894,COc1cc(C(=O)O)nc2ccccc12,0,0.11918537,20180 -279900,COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1OC,0,0.21008314,13444 -279904,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,0,0.5734026,2433 -279906,COc1ccccc1C(=O)Nc1cc(Cl)ccc1O,0,0.41636908,5220 -279909,O=C(O)CCCNC(=O)OCc1ccccc1,0,0.11780548,20277 -279922,COCC(=O)c1[nH]c2ccccc2c1C,0,0.1272572,19590 -279973,Cc1cc(C(=O)O)c(CCCN)s1,0,0.10860028,20905 -279991,C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1,0,0.2878324,9263 -280014,O=c1c2ccccc2oc2ncccc12,0,0.36143357,6664 -280015,CCCCC(=NCCO)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.24617705,11255 -280020,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1,0,0.3054744,8560 -280023,COc1cc(C(=O)Nc2ccccn2)cc(OC)c1OC,0,0.28385332,9425 -280038,COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1,0,0.43485802,4786 -280045,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCOCC1,0,0.32498795,7838 -280058,CCOC(=O)Cn1c2c(c(=N)c3ccccc31)CCC2,0,0.40588602,5454 -280091,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C,0,0.3169854,8135 -280099,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1,0,0.1970273,14337 -280106,CCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.20039575,14095 -280112,Cc1nnc(SCCC#N)n(CCC#N)c1=O,0,0.10525373,21127 -280114,Cc1[nH]c2ccccc2c1C(=O)CN1CCSCC1,0,0.3387388,7369 -280119,COc1ccc(Nc2nnc(C)c3ccccc23)cc1C(N)=O,0,0.39390087,5770 -280133,O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1,1,0.47455195,3969 -280143,C=CCNc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1,0,0.43580824,4757 -280154,COC(=O)CCc1c(C)nn(-c2ccccc2)c1C,0,0.1549045,17462 -280166,N#CCSc1nnc(N)s1,0,0.18466523,15196 -280206,CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O,0,0.32825914,7726 -280213,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N,0,0.3458834,7145 -280221,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.29350266,9033 -280240,Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccco3)s2)c1,0,0.44379848,4568 -280269,COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1,0,0.28900337,9224 -280286,O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2,0,0.2574803,10634 -280290,CCC(C(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.1985206,14235 -280323,CCOC(=O)/C=c1\sc2n(c1=O)CCN=2,0,0.34364647,7210 -280325,CCN(CC)C(=O)N1c2ccccc2CC(N(CC)CC)c2ccccc21,0,0.31211314,8328 -280326,COC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-],0,0.22267488,12598 -280335,O=C(c1ccc(F)cc1)c1cn[nH]c1-c1ccccc1O,0,0.600305,2069 -280370,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.44119644,4634 -280374,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)[nH]n2)c1,0,0.49695298,3559 -280391,CC(C)Oc1cccc(C(=O)O)c1,0,0.16715668,16530 -280392,CCCc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.5123306,3314 -280406,CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,1,0.58344716,2287 -280413,COc1ccc2[nH]cc(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.3063376,8530 -280449,COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc(OC)c1OC,0,0.49800244,3541 -280456,Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1,0,0.34510988,7166 -280478,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)c1C,0,0.24568832,11273 -280484,CCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.1874391,14995 -280530,Cc1ccccc1NC(=O)NCCc1nc2ccccc2[nH]1,0,0.23573937,11870 -280532,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1,0,0.15964133,17099 -280568,c1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,1,0.54701626,2804 -280571,CC1(C)OC(=O)C(=CNc2ccccc2F)C(=O)O1,0,0.47666907,3934 -280593,Cc1ccc2c(C(=O)CN3CCCCC3CCO)c(C)[nH]c2c1,0,0.37089646,6390 -280597,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,0,0.12402138,19823 -280634,CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CCN(C)CC1,0,0.7758049,517 -280636,CCCCCOc1ccc(Cl)cc1CN1CCOCC1,0,0.34451368,7180 -280670,CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC,0,0.28476727,9384 -280674,N#Cc1cnn(Cc2ccccc2)c1N,0,0.42670476,4977 -280675,COC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1,0,0.17261043,16099 -280692,CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.38936743,5872 -280696,Nn1c(COc2ccccc2)nc2ccccc2c1=O,0,0.42436895,5040 -280699,CCCCCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.18566363,15120 -280711,CCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.19824976,14257 -280713,C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccc(C)cc1,0,0.32842675,7720 -280758,CCOCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C,0,0.22050963,12726 -280760,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl,0,0.3525282,6943 -280769,COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC,0,0.49938172,3521 -280785,C=CCc1cccc(/C=N/n2cnnc2)c1O,0,0.2539912,10832 -280804,O=C(Nc1cccc(Cl)c1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2,0,0.62479687,1790 -280810,CCNC(=O)N(C(=O)NCC)n1c(C)nnc1C,0,0.14639376,18156 -280811,COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.22405346,12515 -280821,CCOC(=O)c1cc(=O)cc(C(=O)OCC)o1,0,0.16393562,16770 -280829,CCOc1c(C)cc2[nH]c(CCC(=O)O)nc2c1C,0,0.39209646,5810 -280851,COc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.7993559,411 -280861,CC(=O)c1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.21545872,13094 -280864,Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1,0,0.27658817,9724 -280881,CSc1nccc(Nc2ccccc2)c1C#N,0,0.2951784,8962 -280899,COc1ccc(OC)c(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.25487503,10780 -280965,COc1ccccc1N1CCN(C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1,0,0.45181876,4384 -280969,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1,0,0.16184632,16932 -280975,CCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1,0,0.26972485,10058 -280979,NC(=O)C(c1ccccc1)C1CCCC1,0,0.15824959,17203 -280986,COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21,0,0.74003047,753 -281002,C=CCc1c(C)nc(SCCC)[nH]c1=O,0,0.19378228,14543 -281004,CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC,0,0.36312252,6613 -281008,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O,0,0.5788205,2347 -281023,O=C(Oc1cccnc1)c1ccc(Cl)cc1,0,0.22165547,12655 -281064,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl,0,0.15127122,17766 -281081,Cc1ccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)cc1,0,0.11347217,20548 -281092,COC(=O)CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OC)CCOCC1,0,0.053713415,23189 -281111,CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1,0,0.079855695,22503 -281115,Cc1cc(=O)oc(C)c1C(=O)NCCC1=CCCCC1,0,0.20179287,13985 -281127,CC(CN1CCCCC1)OC(=O)c1ccc(Cl)cc1Cl,0,0.24779934,11179 -281138,CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1,0,0.1797158,15549 -281149,O=C(O)C1CCCCN1S(=O)(=O)c1cccc2nsnc12,0,0.10287101,21272 -281150,CCCC1C(C#N)=C(N)Oc2n[nH]c(C(C)(C)C)c21,0,0.21975783,12783 -281153,Cc1nc2cncc(Br)c2n1C,0,0.23078299,12152 -281154,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1,0,0.4697496,4060 -281194,CC(=O)/C=C(\C)NCCNc1c(F)c(F)c(CO)c(F)c1F,0,0.5663141,2525 -281211,COC(=O)c1ccccc1NC(=O)CC#N,0,0.17521708,15884 -281212,COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.3777511,6189 -281277,C=CCn1c(SCC(N)=O)nnc1-c1cccc(Br)c1,0,0.14364864,18358 -281316,OCCN1CCOCCN(CCO)CCOCC1,0,0.15859646,17168 -281323,CCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.27178183,9963 -281329,Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)c(C)c1,0,0.53571904,2959 -281330,CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1,0,0.5127526,3307 -281346,COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1,0,0.57846344,2354 -281354,OCC#CCSc1nnc(-c2ccncc2)o1,0,0.21762441,12940 -281362,COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12,0,0.886272,101 -281398,CCC(CC)n1[nH]c(=O)cc1N,0,0.16699639,16539 -281401,COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1,0,0.23561054,11882 -281405,CCn1c(C)c(C(=O)O)c2cc(OC)ccc21,0,0.118942514,20199 -281407,COc1ccccc1Nc1nc2ccccc2[nH]1,0,0.44856304,4461 -281436,CCCC(C)n1[nH]c(=O)cc1N,0,0.13458624,19081 -281448,COc1ccc(OC)c(CC(=O)O)c1,0,0.15596533,17383 -281476,CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S,0,0.29326054,9040 -281497,CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.19564883,14427 -281512,CCOC(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.17058526,16263 -281521,Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.15231371,17684 -281525,CCOC(=O)c1c(CN2CCCCC2C)oc2ccc(OC)cc12,0,0.35762116,6791 -281526,CCOC(=O)c1c(CN2CCCCC2)oc2ccc(O)cc12,0,0.44996098,4429 -281530,C#CCn1cc[n+](CC(=O)N(C)C)c1,0,0.1482844,18002 -281547,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccccc1,0,0.21470688,13147 -281555,Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O,0,0.17445579,15943 -281564,COCCNc1oc(-c2ccc(C)cc2)nc1C#N,0,0.33895475,7358 -281582,Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1,0,0.112603724,20605 -281597,O=S(=O)(O)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl,0,0.6072313,1983 -281605,CCCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.11109851,20710 -281608,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12,0,0.22885099,12242 -281662,CCCCNC(=O)Nc1cnn(CC)c1C(N)=O,0,0.064686485,22996 -281683,CCN=C1SC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N1CC,0,0.20079787,14069 -281688,COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1OC,0,0.4146395,5262 -281708,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,0,0.32456073,7852 -281715,Cc1nnc2c(NC(C)C)nc3ccccc3n12,0,0.14036596,18611 -281727,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1,0,0.27421257,9838 -281733,COc1ccc(CCNc2oc(COc3ccc(F)cc3)nc2C#N)cc1,0,0.72177017,894 -281756,CC(=O)NC(=O)Nc1sc(=S)n(C)c1C,0,0.16858979,16418 -281762,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.060540807,23081 -281769,CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.15873031,17155 -281791,N#CC1=C(SCC(=O)c2ccccc2)NC2=C(C(=O)CCC2)C1c1ccco1,1,0.8041172,388 -281804,O=C(O)CCSc1ccc2ccccc2n1,0,0.19746672,14311 -281806,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1,0,0.25650856,10683 -281824,CC(C)OC(=O)C(CC(=O)O)NCc1ccccc1,0,0.1752863,15877 -281866,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC,0,0.6446858,1572 -281885,CCOc1ccc2nc(SCC(=O)Nc3ncccn3)[nH]c2c1,0,0.30882704,8440 -281887,COc1ccc(N2CCN(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1,0,0.22609618,12406 -281935,Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.62022805,1844 -281936,CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1,0,0.35548097,6860 -281945,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCCN1CCOCC1,0,0.106742546,21023 -281968,Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccncc3)cc2)c1,0,0.106602006,21033 -281981,COc1cc2[nH]c3c(=O)n(CCN4CCCCC4)cnc3c2cc1OC,0,0.33808407,7396 -281989,COc1cc(C(=O)OCCN2CCOCC2)ccc1O,0,0.21007717,13446 -281991,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1OC,0,0.07664628,22632 -281995,Cc1cc(=O)oc(C)c1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.27633986,9738 -282050,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccn1,0,0.18328367,15290 -282053,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.14856467,17980 -282077,CC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O,0,0.40686306,5433 -282087,CC(C)(C)Sc1nc(O)cc(=O)[nH]1,0,0.33660737,7440 -282101,CCCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.34980845,7037 -282106,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1,0,0.24747303,11197 -282107,COc1ccc(Cl)c(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.17695746,15777 -282112,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1,0,0.3538027,6912 -282124,Nn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1C1CCCCC1,0,0.06430763,23004 -282139,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.20857915,13537 -282150,COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1,0,0.52835643,3080 -282156,COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)c1,1,0.5084051,3377 -282163,N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)o1,0,0.23360744,11991 -282197,c1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0,0.3611692,6673 -282201,Clc1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1,0,0.2803289,9553 -282215,CCOc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,0,0.33636272,7454 -282228,COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1OC,0,0.70278776,1047 -282236,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccn1,0,0.08455,22295 -282242,COc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1,0,0.16865358,16408 -282248,Cc1cc(Oc2ccc(=O)n(C)n2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.20746976,13600 -282260,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.56535494,2537 -282264,c1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1,0,0.27149954,9973 -282288,Cn1c(SCc2ccccc2Cl)nnc1-c1cnccn1,0,0.22992839,12190 -282292,Cc1cc(OC(=O)CNC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1,0,0.25302443,10884 -282305,CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12,1,0.72991455,829 -282306,CCC(=NCCO)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.1762053,15824 -282312,CCC(=NCc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32764626,7744 -282349,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCCN1CCOCC1,0,0.13362516,19145 -282390,NCCCCCc1nnc(SCc2cccc(Cl)c2)o1,0,0.36479113,6571 -282391,CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.21685301,12998 -282398,CCOc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.1639794,16767 -282407,CC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.20252077,13934 -282419,CCC(=NCCCO)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.15191548,17713 -282420,CN(C)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.06696775,22930 -282425,CCC(=NCCCN(CC)CC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.10805545,20940 -282486,Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1,0,0.19968419,14145 -282492,Cn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.1306847,19345 -282507,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1,0,0.47811288,3906 -282510,Cc1cccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.14029145,18617 -282525,O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O,0,0.32346517,7892 -282528,COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc1OC,0,0.32813218,7730 -282548,CCCCn1c(O)c(C(C)=Nc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.26719442,10163 -282550,O=C(Cn1cc(/C=N/O)c2ccccc21)N1CCOCC1,0,0.19021685,14800 -282561,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC(O)CO)n(C)c1=O,0,0.1931798,14589 -282562,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.18821217,14939 -282583,Cc1cc(/C=N\O)c(C)n1-c1ccncc1,0,0.24279848,11440 -282585,CCC(=NCC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.17222765,16128 -282601,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccc(OC)c1,0,0.18126892,15443 -282604,CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1,0,0.1800282,15525 -282615,OC1(c2ccc(F)cc2)CCNC1,0,0.2937768,9015 -282617,CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1,0,0.10383796,21214 -282619,CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.44506162,4537 -282637,CC(C)(C)OC(=O)NCCc1nnc(SCC(N)=O)o1,0,0.06595384,22963 -282641,COc1ccc(N=C(C)c2c(O)n(C)c(=O)n(C)c2=O)c(OC)c1,0,0.32191408,7943 -282668,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1OC,0,0.4108512,5345 -282671,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1,0,0.8521511,190 -282672,Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)c(Cl)c1,0,0.66180664,1399 -282703,Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.17809631,15672 -282704,Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1,0,0.3725788,6349 -282706,Cc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.16579692,16638 -282709,Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1C1CCCCC1,0,0.11327742,20560 -282721,COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC,0,0.6202211,1845 -282724,COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21,0,0.7423783,736 -282728,Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1,0,0.18513563,15158 -282735,NCCc1nnc(SCc2ccc(F)cc2)o1,0,0.23611206,11850 -282744,Cc1cccc(Nc2nc(N)nc(CN3CCC(C(N)=O)CC3)n2)c1C,0,0.29669264,8899 -282773,O=C(CN1CCN(CCO)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.22710578,12348 -282786,COc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC,0,0.46697363,4114 -282788,Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1,0,0.8491641,203 -282793,CCOc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1,0,0.551579,2749 -282801,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1,0,0.0980284,21580 -282803,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.09139198,21936 -282804,CCCCn1c(O)c(C(C)=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.22273372,12589 -282835,CCCCn1c(O)c(C(CC)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.21288279,13277 -282837,CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.18257345,15349 -282847,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N,0,0.3452285,7159 -282918,Cc1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1,0,0.24967243,11087 -282935,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CC(C)OC(C)C1,0,0.39673206,5677 -282955,C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1,0,0.24730484,11205 -282981,Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2,0,0.12557198,19720 -282985,CCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.96506864,3 -283015,COc1cc(-c2nn3c(-c4cccnc4)nnc3s2)cc(OC)c1OC,0,0.48778805,3723 -283037,CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.1429112,18423 -283080,O=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18858522,14920 -283086,O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.1946864,14485 -283091,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.15056773,17832 -283101,CCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC,0,0.09126832,21941 -283139,CCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.19553274,14432 -283149,CCC1(NC(C)=O)CC2CC1CC2NC(C)=O,0,0.18155219,15422 -283152,COC(=O)[C@@H](NC(=O)NCc1cccs1)C(C)C,0,0.10210864,21331 -283161,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1,0,0.5307481,3043 -283177,CCOC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F,0,0.2064449,13668 -283181,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1Oc1ccccc1Br,0,0.5933393,2160 -283183,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.17208727,16144 -283198,N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.61424863,1893 -283211,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OC)c1OC,0,0.23392516,11973 -283213,Cc1cccc(C(=O)OCc2cc3ccccc3[nH]c2=O)c1,0,0.36078244,6681 -283239,COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14207101,18486 -283280,CC(C)C[C@H](NC(=O)NC(C)C)C(=O)O,0,0.18749838,14991 -283306,CC1CCN(c2ccccc2N)CC1,0,0.46852434,4078 -283321,CCC(C)[C@H](NC(=O)NC1CC1)C(=O)O,0,0.1105843,20757 -283339,Cn1c(=O)n(CC(=O)Nc2ccccc2)c2ccccc21,0,0.18751259,14989 -283377,COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12,0,0.56135076,2603 -283408,O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2,0,0.496765,3561 -283412,COCCOC(=O)c1c(C)oc2ccc(O)c(CN3CCC(C)CC3)c12,0,0.6736171,1288 -283432,COC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1,0,0.09658904,21651 -283436,COc1ccccc1Oc1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.40760988,5417 -283440,CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.23429987,11950 -283449,O=C(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.34242252,7255 -283469,Cc1[nH]nc2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2,0,0.21486513,13136 -283473,CCCc1[nH]nc2c1C1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2,0,0.092555635,21873 -283491,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2cccnc2)cc1,0,0.1949298,14469 -283492,CCCCCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)[nH]c1=O,0,0.60105926,2060 -283501,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1,0,0.363527,6597 -283524,CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC,0,0.25294352,10889 -283539,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1,0,0.43619484,4751 -283542,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1,0,0.31802598,8089 -283544,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.197421,14315 -283552,CCCc1[nH]nc2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2,0,0.19554122,14431 -283553,CC1CN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC(C)O1,0,0.23314893,12012 -283563,COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1OC,0,0.7649974,591 -283577,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1,1,0.28463477,9392 -283618,CCc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.67034477,1323 -283633,COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1,0,0.15186901,17717 -283675,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccnc1,0,0.12379654,19842 -283704,COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1,0,0.23641536,11834 -283709,CCOC(=O)c1cc2cc(C)ccc2[nH]1,0,0.22559953,12431 -283719,CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.6496007,1523 -283720,CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1,0,0.57085,2467 -283766,CCOC(=O)/C(C(N)=NCCCO)=C(\O)OCC,0,0.18577784,15109 -283775,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21,0,0.46763182,4102 -283839,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1,0,0.31797945,8092 -283840,CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12,1,0.7158658,939 -283846,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)c(OC)c1,0,0.12676714,19641 -283851,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1,0,0.42048937,5121 -283862,COc1ccc2nc(SCC(N)=O)cc(C)c2c1,0,0.2638988,10315 -283881,Cc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1N,0,0.1725573,16104 -283888,CCOC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.74316216,729 -283903,COc1ccccc1-c1coc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.49839085,3532 -283914,CCOCCCNc1ncnc2c1[nH]c1ccccc12,0,0.4181876,5171 -283916,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cccc(OC)c4)nc3C2)cc1,0,0.7211739,900 -283917,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.1904416,14786 -283920,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2)n1,0,0.7745201,537 -283942,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.2432773,11416 -283949,CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.4320976,4848 -283978,Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1,0,0.5435762,2847 -283983,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c1C,0,0.57420605,2423 -283988,COc1ccc2[nH]c(=O)c(CNC3CCCCC3)cc2c1,0,0.3624363,6638 -284008,CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCO)c(=N)c1C2c1ccccc1,0,0.36857286,6464 -284014,CCN1C(=O)/C(=C\N2CCN(c3cccc(Cl)c3)CC2)SC1=S,0,0.71634406,936 -284026,N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1,0,0.42862335,4932 -284076,O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1ccccc1F,0,0.17453736,15938 -284079,CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1,0,0.22508055,12459 -284109,CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.22992475,12191 -284131,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C(F)(F)F)c12,0,0.19230615,14651 -284176,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CC(C)C)c(=N)c32)cc1,0,0.5335348,2996 -284179,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C,0,0.2421113,11482 -284257,CC1(C)CC(=O)c2cnc(NCc3ccco3)nc2C1,0,0.26071835,10469 -284293,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1,0,0.17474541,15929 -284300,O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.6598646,1416 -284357,Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1,0,0.62004805,1847 -284364,CCCc1[nH]nc2c1C1(C(=O)N(CC(N)=O)c3ccccc31)C(C(=O)OC)=C(N)O2,0,0.10225121,21318 -284416,CCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1,0,0.36980996,6420 -284436,COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccco2)c1,0,0.13708322,18907 -284452,CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1CC,0,0.11749059,20298 -284454,CC(C)Sc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.10884867,20888 -284456,CCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1,0,0.088695586,22083 -284459,Cc1cccc(OCC(O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.19013104,14805 -284473,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1,0,0.5707645,2468 -284474,CCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21,0,0.14387584,18343 -284496,CC(C)(O)C#CC#CCN1CCOCC1,0,0.18741322,14998 -284503,CCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC,0,0.31322873,8291 -284509,CCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.08904795,22063 -284510,CCc1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1,0,0.09729171,21607 -284516,Cc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1,0,0.3666531,6522 -284527,CC(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.39533135,5723 -284530,CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(C)cc1,0,0.2522043,10936 -284543,COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4,0,0.41999164,5133 -284545,Cc1ccc(-n2c(O)c(C=Nc3ccccc3N)c(=O)[nH]c2=O)cc1C,0,0.2832516,9444 -284548,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(F)cc2)n1,0,0.5893633,2206 -284550,COc1ccccc1-c1nnc(NC(C)=O)s1,0,0.22780147,12312 -284555,Cc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1,0,0.36969024,6423 -284572,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1Cl,0,0.20984232,13462 -284574,O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21,0,0.7134141,961 -284578,CCOc1ccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1,0,0.52422154,3149 -284583,CC(C)CCn1cnc2c([nH]c3cccc(Cl)c32)c1=O,0,0.3691888,6441 -284590,COc1cccc(-c2nnc3sc(-c4ccccn4)nn23)c1,0,0.36022803,6697 -284591,Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1,0,0.6318045,1711 -284604,CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1,0,0.6500018,1519 -284610,CCCOc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.15676543,17315 -284643,O=C(CCc1nc(-c2ccccc2)no1)NCc1ccco1,0,0.16722952,16523 -284647,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.5792937,2341 -284667,COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.24811947,11154 -284754,CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.6280331,1761 -284755,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1OC,0,0.346719,7124 -284759,O=C(O)Cc1ccccc1C(=O)O,0,0.10159367,21366 -284785,COc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1,0,0.23210976,12073 -284791,CC1(C)OC(=O)C(=CNCC(=O)NCC(=O)O)C(=O)O1,0,0.14117417,18555 -284796,NC(=O)c1c(N)sc(=S)n1-c1ccccc1,1,0.29444978,8986 -284837,NC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3,0,0.4165215,5215 -284857,CCOC(=O)N1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1,0,0.2784479,9636 -284902,CCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.6447455,1571 -284924,COc1ccc(Cn2c(-c3ccco3)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1,0,0.53839475,2925 -284938,CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.5961959,2127 -284939,Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)C3c1cccc(O)c1,0,0.4384029,4704 -284949,COc1cccc(CNC2CN3CCC2CC3)c1OC,0,0.24400912,11371 -284950,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cc(OC)cc(OC)c1OC,0,0.4242382,5045 -284958,CN(C)c1ccc2nonc2c1N,0,0.39070433,5838 -284977,COc1ccc(C(C)=O)c2c1OCCO2,0,0.21233009,13314 -284989,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1,0,0.12177556,19984 -285009,COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1cccc(O)c1,0,0.46189734,4196 -285033,N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCN1CCOCC1,0,0.8050775,378 -285038,COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O,0,0.51597494,3264 -285041,NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.20000492,14119 -285085,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.1186129,20221 -285088,CCCc1c(O)nc(SC2CC(=O)N(c3cc(OC)ccc3OC)C2=O)[nH]c1=O,0,0.26004496,10498 -285090,CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC,0,0.45143458,4395 -285124,COc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC,0,0.58740944,2229 -285128,CC(O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.1454472,18227 -285162,CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)C1c1ccccc1,0,0.12445563,19795 -285165,COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21,0,0.56182814,2591 -285185,CCC(C)N=C1SCC(C)(/C=N/O)S1,0,0.5205798,3210 -285238,CCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,0,0.46474323,4153 -285276,Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1,0,0.37794203,6186 -285287,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1,1,0.9452953,21 -285306,COC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.22489257,12470 -285315,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.17793281,15683 -285329,CC1(C)NC(=O)N(c2ccccc2Cl)C1(C)NO,0,0.23475996,11926 -285331,O=C(c1cccs1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.47534397,3963 -285333,Cc1ccnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.13812606,18811 -285361,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)ccc1O,0,0.3435668,7213 -285376,CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccncc1,0,0.2240028,12516 -285434,CC(=O)N(Cc1cccnc1)Cc1cc2ccccc2[nH]c1=O,0,0.20713283,13622 -285464,CC1CCN2c3nc4ccccn4c(=O)c3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,0,0.33452117,7519 -285470,COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1,0,0.25916818,10552 -285494,COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)c1,0,0.39015135,5853 -285539,Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,0,0.6653767,1372 -285552,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccccc4)nc3oc2c1,0,0.56729585,2511 -285560,CC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.23233145,12054 -285561,CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1,1,0.29660803,8904 -285590,CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.36936465,6433 -285604,CCOc1ccc2ccccc2c1CNCCN1CCOCC1,0,0.2821011,9487 -285607,O=S(=O)(Nc1ccc2c(c1)nc1n2CCOC1)c1ccc(Cl)cc1,0,0.44407323,4560 -285617,CSCCC1NC2(C(=O)Nc3c(C)cc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.37964922,6139 -285625,COc1ccc(OC)c(C(=O)c2nc3c(n2O)CCCCC3)c1,0,0.5038278,3456 -285660,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C,0,0.38495874,6004 -285665,Cc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.3603408,6693 -285672,COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C,0,0.37985936,6132 -285687,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccncc3)c(=O)[nH]c12,0,0.32983562,7663 -285701,Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc2n1C,0,0.34004468,7320 -285729,CCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC,0,0.54397815,2835 -285735,COC(=O)c1ccccc1NC(=O)CSc1ccccn1,0,0.1294822,19428 -285763,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.35762998,6790 -285767,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)CC1,0,0.17172204,16177 -285772,CC(=O)c1cnc(N2CCCCC2)nc1C,0,0.2220285,12636 -285841,COc1cc(OC)c(OC)cc1CNC(C)C(O)c1ccccc1,0,0.44357264,4576 -285844,NC(=O)c1ccccc1OCC1CC(c2ccccc2)=NO1,0,0.3178358,8098 -285851,COc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.431838,4854 -285883,O=C(O)CCSc1nc2ccccc2c(=O)[nH]1,0,0.13084991,19332 -285899,Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12,0,0.7989596,415 -285914,CCCCn1nnnc1NCc1cccc(OC)c1OC,0,0.19886318,14199 -285925,COc1cccc(CNn2cnnc2)c1OCc1ccccc1F,0,0.29284483,9059 -285939,C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F,0,0.1859811,15091 -285940,Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1,0,0.37256697,6350 -285948,COCCn1c(C)cc2c(c1=O)C(c1ccccc1F)C(C#N)=C(N)O2,0,0.53636086,2951 -285953,CC(C)n1cnc2cc(NCc3nc4ccccc4n3C)ccc21,0,0.5997289,2076 -285978,COc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1,0,0.85760134,179 -285980,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.8148814,331 -285982,COc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1,0,0.6302431,1731 -285984,CCOC(=O)C1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F,0,0.44970876,4434 -285993,COc1cc(OC)c2c(c1)OC(=O)CC2c1ccc(C)cc1,0,0.4410256,4640 -285997,COc1ccc(C2/C=C\CN(CC(C)C)CC(=O)N2Cc2cccc(F)c2)cc1,0,0.47098795,4034 -286003,COc1ccccc1C1CC(=O)Oc2ccc(C(C)(C)C)cc21,0,0.6852198,1184 -286027,COc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,0,0.7678388,568 -286043,COc1ccccc1C1CC(=O)Oc2cc(O)ccc21,0,0.54369926,2842 -286052,COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.30645663,8522 -286077,CCOC(=O)C1(CC)Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC,0,0.53875226,2917 -286079,COc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,0,0.5194108,3222 -286080,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCOCC1)c1ccc2c(c1)OCO2,0,0.33796915,7402 -286081,CCOC(=O)C1=C(C)c2ccccc2OC1C(=O)OCC,0,0.26900953,10095 -286113,COc1cc2c(c(OC)c1OC)C(c1ccccc1C)CC(=O)O2,0,0.6515799,1502 -286119,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.91711634,46 -286124,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(O)cc1,0,0.8182895,314 -286135,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,0,0.7360229,778 -286139,Cc1ccc2oc(=O)ccc2c1,0,0.24908604,11109 -286170,COc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC,0,0.8728086,141 -286174,Cc1ccc(CC(NC(=O)c2ccc(C)cc2)C(=O)O)cc1,0,0.23041162,12167 -286179,CCCCCCC(NC(=O)Cc1ccc2ccccc2c1)C(=O)O,0,0.43807524,4716 -286193,N#CC(CC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.50737876,3386 -286205,COc1ccc2c(c1)C(O)C(CO)C(C(=O)O)C2,0,0.44080245,4645 -286235,OC(CN1CCCCC1)c1ccc(Br)cc1,0,0.32373032,7882 -286237,CN(C)c1ncnc2c1ncn2C1CCCCO1,0,0.21050358,13424 -286246,O=C(NNC(=O)c1ccncc1)Nc1ccc(Cl)cc1,0,0.12170281,19992 -286257,COc1cccc(C(CCc2cc(OC)c(OC)c(OC)c2)NC(C)=O)c1,0,0.4629023,4176 -286260,CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,0,0.20064266,14078 -286272,CC(=NNC(=O)c1ccncc1)c1ccccc1O,1,0.21569265,13076 -286298,CCCN(CCC)C(=O)C(c1ccccc1)C1(O)CCCCC1,0,0.14808917,18026 -286319,CN(C)CC(C(=O)Cc1ccccc1)c1ccccc1,1,0.42728266,4958 -286325,CSc1cnnc2ccccc12,0,0.13333164,19166 -286336,CC(C)Cc1csc(=S)[nH]1,0,0.18216284,15386 -286343,COc1cc2cc(C)c(Br)c(OC)c2cc1OC,0,0.65200937,1497 -286385,O=S(=O)(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,1,0.6267242,1780 -286388,COc1ccc2c(c1)CCCC2=O,0,0.25619838,10698 -286407,COC(=O)c1cnc(N)s1,0,0.17854047,15641 -286420,CCCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.33098984,7614 -286438,O=C(O)C(CCc1ccccn1)c1ccccc1,0,0.252148,10940 -286440,CC(c1ccccn1)C(C)(O)C(C)c1ccccn1,0,0.21291085,13274 -286452,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.26418027,10302 -286461,Cc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br,0,0.054751683,23176 -286498,CC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1,0,0.16570295,16649 -286523,O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccccc1,1,0.47677538,3931 -286575,CC(=NNc1ccc([N+](=O)[O-])cn1)c1ccccc1,0,0.32402003,7871 -286673,O=c1[nH]c(=S)[nH]c2nccnc12,0,0.17295931,16072 -286703,N#CC(=C(O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1,0,0.6419826,1611 -286714,O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1,0,0.3460986,7143 -286730,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1,0,0.23037642,12170 -286763,O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1,0,0.21926022,12823 -286769,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.35998285,6705 -286811,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F,0,0.92006004,45 -286835,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.07553801,22675 -286843,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.48838156,3706 -286891,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2)s1,0,0.6685388,1343 -286914,Cc1ccc(CNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)cc3)c2C)cc1,0,0.56177133,2593 -286936,CCCCNC(=O)C(C)N(CCN(C)C)C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.21742144,12954 -286943,CCc1ccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)cc1,0,0.1983079,14252 -286951,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)CC1,0,0.30764908,8478 -287039,CCCN1C(C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O,0,0.26062435,10472 -287045,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(OC(C)=O)cc1,0,0.15618482,17367 -287052,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccccc1,0,0.27473694,9819 -287054,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.33556965,7482 -287077,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(F)c(Cl)c1,0,0.36648786,6528 -287085,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)C1c1ccc(F)c(Cl)c1,0,0.29137912,9118 -287094,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.076848894,22622 -287099,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.084277816,22310 -287105,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.11437409,20494 -287125,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.21674636,13005 -287130,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.09116675,21949 -287131,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.28751472,9282 -287139,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.076203525,22651 -287140,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.47743982,3921 -287159,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCCOCC)cc1OC,0,0.16510978,16688 -287160,CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.38178676,6084 -287165,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2447012,11338 -287175,O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.42238414,5084 -287185,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OCC,0,0.11151538,20680 -287200,Cc1ccc(C)c(N2CCN(C(=O)C3CCCCN3S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.25012544,11056 -287202,CCCCC(CC)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.15236606,17677 -287203,CCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.14641915,18152 -287225,COc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,1,0.7878422,467 -287229,CC(=O)Nc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)c1,0,0.2183757,12883 -287237,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)nc1,0,0.14390314,18342 -287259,COCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.10073709,21411 -287273,N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1ccncc1,0,0.42763877,4952 -287278,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(Cl)cc3)cc12,0,0.27838182,9641 -287281,O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCCc2ccccc21,0,0.49019757,3677 -287290,CNC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2,0,0.7228008,883 -287294,CCC(=O)N1CCc2cc(S(=O)(=O)N(CC)c3cccc(C)c3)ccc21,0,0.27319285,9891 -287341,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.08617641,22204 -287342,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.07218777,22778 -287344,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.11242995,20620 -287360,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.047586564,23264 -287361,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.5953796,2135 -287383,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.19167873,14708 -287402,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.40629035,5447 -287405,COCC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.46304294,4173 -287410,CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1,0,0.3501355,7022 -287416,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.08029449,22490 -287443,CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O,0,0.27943194,9594 -287478,CCCCNS(=O)(=O)CCNCc1ccccc1,0,0.24032815,11589 -287482,CCCCNS(=O)(=O)CCNCc1ccc(OC)cc1,0,0.2583304,10587 -287484,COCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC,0,0.17974003,15545 -287488,COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.20192677,13977 -287491,COC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br,0,0.10937898,20850 -287503,CCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O,0,0.3928394,5790 -287504,CC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br,0,0.22533138,12444 -287506,CCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.22180077,12649 -287515,Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,1,0.8791873,118 -287526,Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1,0,0.76648974,582 -287531,COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1,0,0.5088706,3368 -287577,CCOCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.8744297,133 -287658,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.22850107,12264 -287670,O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1,1,0.6486999,1532 -287672,CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,0,0.7673974,570 -287682,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(F)cc1,0,0.26117364,10437 -287699,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Br)cc4)CC3)n2)cc1,0,0.41802955,5177 -287702,COc1ccc(C2CC(c3ccccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.886955,96 -287734,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.16514683,16684 -287760,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.41324276,5296 -287767,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(CCc4ccccc4)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.5215891,3192 -287771,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.16593537,16625 -287782,Cc1ccc(OCC(=O)O)c(O)c1,0,0.17516938,15889 -287798,COc1cc(C(=O)N2CCC(N3CCCCCC3)CC2)cc(OC)c1OC,0,0.15175195,17732 -287802,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21,0,0.13041705,19367 -287804,COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@](C)(C(=O)OC)N23)cc1,0,0.108180046,20931 -287824,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccccc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.07959358,22519 -287839,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SC)N21,0,0.110932134,20723 -287840,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21,0,0.11930894,20173 -287842,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21,0,0.12687522,19624 -287857,CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,1,0.30084342,8739 -287858,C=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1,0,0.09969911,21478 -287862,COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C,1,0.8798021,115 -287864,CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32,0,0.38599235,5980 -287889,CCNc1nc2c(cnn2C)c(=O)[nH]1,0,0.16890876,16388 -287895,CCCCC1SC(N)=NC1=O,0,0.18853092,14924 -287910,Cn1c(=O)c(-c2ccccc2)cc2ccccc21,0,0.553781,2715 -287927,CC(CN1CCOCC1)C(C#N)(c1ccccc1)c1ccccc1,0,0.45166463,4390 -287958,Cc1cccc(S(=O)C(c2ccccc2)c2ccccc2)c1,0,0.61143255,1924 -287961,CCCCOP(=O)(OCCCC)C1(C)CC(=O)CC(C)(C)C1,0,0.22448117,12489 -287972,c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,1,0.4840318,3799 -287988,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,0,0.12128055,20033 -287996,O=C(CN1CCN(CC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1,0,0.5102503,3352 -288007,CCN1CCC(O)(C(C(=O)O)c2ccccc2)CC1,0,0.2415562,11514 -288105,Cn1ncc2c(N)nc(NCCO)nc21,0,0.29079664,9144 -288115,Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc21,0,0.5305329,3046 -288125,O=[N+]([O-])c1cc2ccccc2nc1-c1ccccc1,0,0.6478883,1545 -288142,CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(C)(O)CC12C,0,0.40290996,5521 -288148,Cc1ccc(C(=O)Cc2ccccc2)cc1,0,0.41370293,5287 -288169,CC1CCCC(O)(C(C(=O)O)c2ccccc2)C1,0,0.17997912,15529 -288201,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.071175076,22811 -288205,O=C(COc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.20851374,13539 -288212,CCOC(=O)C1(Cc2ccccc2C#N)CCCCC1=O,0,0.3232408,7898 -288232,Nc1ncnc2[nH]c(=S)[nH]c12,0,0.251279,10992 -288233,CSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1,0,0.17839096,15648 -288241,CCC1(CC)CNC(=O)NC1,0,0.15371178,17559 -288246,OC(COc1ccc2ccccc2c1)CN1CCOCC1,0,0.3039106,8612 -288255,Cc1ccc(C([O-])=C(C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-],0,0.6107113,1930 -288278,CSc1nc2ncncc2[nH]1,0,0.20910394,13509 -288283,C=C(C)COC(=O)c1ccccc1C(=O)OCC1(C)CO1,0,0.17699958,15773 -288293,O=c1[nH]c2cc(Cl)c(Br)cc2o1,0,0.43850887,4701 -288312,CSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c12,0,0.15704408,17285 -288316,O=C1CCC(c2ccccc2)N1c1ccccc1,0,0.36458546,6575 -288324,OC(c1ccc2ccccc2n1)c1c(Cl)cccc1Cl,0,0.80463606,385 -288338,O=C(O)COc1ccc(Cl)cc1C1CCCCC1,0,0.1730263,16066 -288368,O=C(C=Cc1ccccn1)c1ccccc1,1,0.8887116,90 -288379,Clc1ccc(C=Cc2ccccn2)cc1,0,0.73400486,796 -288393,CCCSc1ncnc2[nH]ncc12,0,0.21639153,13035 -288404,COc1cc(N)c2ncccc2c1OC,0,0.45714962,4291 -288412,Cn1c(=O)c2nc(SCCO)n(C)c2n(C)c1=O,0,0.25047773,11044 -288416,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1,0,0.34830654,7083 -288418,CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C,0,0.16858889,16419 -288424,CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.35494378,6882 -288428,Cc1cccc(Nc2nnc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)s2)c1,1,0.8655078,160 -288447,Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1,0,0.5693784,2489 -288449,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,0,0.60836434,1964 -288456,CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1,0,0.31376573,8258 -288461,CC(=CC(=O)c1ccccc1)c1ccccc1,0,0.36882272,6450 -288472,O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1,0,0.517775,3243 -288481,COc1ccc(N)c([N+](=O)[O-])c1[N+](=O)[O-],0,0.2658682,10226 -288493,CCN(CC)CCNC(=O)C1(c2ccccc2)CCCCC1,0,0.18347226,15275 -288503,Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccc(Cl)cc4)o3)c2n1,0,0.74511373,719 -288506,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.1269989,19608 -288518,O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.4490333,4448 -288547,Cc1nc(NCc2ccco2)c2cn[nH]c2n1,0,0.39335054,5782 -288557,Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1,1,0.7541734,673 -288559,O=C(CC1Sc2ccccc2NC1=O)NNc1cccc(Cl)c1Cl,0,0.51531637,3269 -288566,O=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1,0,0.22001424,12763 -288575,Cc1ccccc1C(c1ccccc1Cl)N(C)C,0,0.4271221,4964 -288582,CC1CN(CC(O)c2ccc(Br)cc2)CCO1,0,0.2872444,9293 -288594,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.10646416,21041 -288629,Nc1nc(N)c(N=Nc2ccccc2)c(=O)[nH]1,0,0.25222868,10932 -288652,NC(=O)NC1(C(=O)O)CCCC1,0,0.12125989,20036 -288676,O=[N+]([O-])c1ccc(N=NNc2ccc([N+](=O)[O-])cc2)cc1,0,0.42371622,5059 -288681,COc1ccccc1C(=O)OCCc1ccccc1,0,0.20334636,13891 -288683,O=S(c1ccccc1)c1ccccc1,0,0.3264684,7782 -288711,Nc1c(Br)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O,0,0.35009167,7027 -288715,Cn1cnc2nc(Cl)nc(Cl)c21,1,0.3506116,7004 -288720,CC(C)(C)CC(C)(C)SSc1n[nH]c(=S)s1,0,0.21609905,13055 -288725,O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1,0,0.6541439,1474 -288771,CCOC(=O)C1CCC(=O)C1,0,0.12926263,19441 -288776,Nc1nc2ccc(Cl)cc2[nH]1,0,0.25931966,10541 -288789,CCCCN(CCCC)c1nn[nH]n1,0,0.17262644,16098 -288791,CC(C)(C)CC(C)(C)n1nnnc1N,0,0.21549234,13090 -288798,CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C,1,0.7545394,669 -288808,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C#N)cc1,0,0.13465975,19078 -288811,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(=O)OC)cc1,0,0.15232489,17681 -288841,CC(C)(C)S(=O)(=O)N1C[C@@H]2CC/C=C\C/C(c3ccccc3)=C\2[C@H]1CCO,0,0.4048599,5476 -288850,CC(C)(C)S(=O)(=O)N1C[C@@H]2C(=CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)[C@@H]1CCO,0,0.14225055,18469 -288866,C=C(C1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO)c1ccccc1,0,0.1783089,15658 -288877,C[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1,0,0.15968983,17091 -288878,C[C@@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1,0,0.15968983,17092 -288879,CC(C)(C)S(=O)N1Cc2cc(CO)cc(-c3ccccc3)c2[C@@H]1CCO,0,0.589514,2202 -288885,CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1,0,0.7165271,935 -288899,O=C1NCCN1c1ccccc1,0,0.17918801,15592 -288905,CCOC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.5444083,2828 -288912,CC(=O)OCC(=O)C1(O)CCC2C3CCC4C(OC(C)=O)C(=O)CCC4(C)C3C(=O)CC21C,0,0.1897028,14841 -288926,CCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.1512001,17770 -288929,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC(C)C,0,0.20269623,13927 -288958,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,0,0.23940681,11646 -288978,CC(C)CC1(C)CNC(=O)NC1,0,0.18707967,15022 -288990,CC(C)(C)C1(CCO)C(=O)NC(=S)NC1=O,0,0.29072642,9148 -289022,O=[N+]([O-])c1ccccc1N=NNc1ccccc1,0,0.37111104,6384 -289023,CSc1nnc2c(=O)[nH]c(=O)n(C)c2n1,0,0.17928837,15581 -289037,Cc1ccc2c(c1)-c1cc(C)ccc1C2=O,0,0.6285838,1749 -289040,O=C(O)c1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1C(=O)O,0,0.28541446,9358 -289054,CC(C)NC1(C(N)=O)CCNCC1,0,0.13911852,18728 -289065,CC(=O)N1CCc2ccc([N+](=O)[O-])cc21,0,0.16500656,16698 -289071,O=C(NN=Cc1ccccc1O)C(O)c1ccccc1,0,0.32117084,7968 -289096,Cc1cc2c(cc1C)NP(=S)(c1ccccc1)N2,0,0.50932455,3360 -289099,Cn1c(N)c(N=Cc2ccccc2)c(=O)n(C)c1=O,0,0.4178776,5183 -289130,O=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.6228437,1810 -289139,O=C(Nc1ccc([N+](=O)[O-])cc1)NN1CCCCCC1,0,0.20832592,13550 -289168,CC(=O)Nc1cc2c(cc1Br)-c1ccccc1C2,0,0.58584964,2256 -289173,O=C1NC(=S)NC(=O)C1=Cc1ccccc1C(=O)O,0,0.2974355,8875 -289188,OC(CSc1ccccc1)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.49349004,3617 -289189,OC(CSc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.35803246,6770 -289195,COC(=O)c1c[nH]c(=S)n1Cc1ccccc1,0,0.22019333,12753 -289198,Cc1cc2ncn(C3CC(O)C(CO)O3)c2cc1C,0,0.3245116,7855 -289212,O=C(CCCCn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.08180531,22418 -289238,Cc1ccccc1N1CCN(C(=O)c2cccnc2)CC1,0,0.18756205,14984 -289244,O=[N+]([O-])c1cc(F)cc(F)c1Nc1cc(F)cc(F)c1,0,0.6133381,1905 -289284,COC(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1,0,0.16759269,16495 -289292,O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc1,0,0.5006709,3498 -289293,Nc1ccccc1-c1ccc(Cl)cc1,0,0.5748033,2412 -289297,Cn1c(N)c(N=O)c(=O)n(C)c1=S,0,0.3256334,7823 -289300,CCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.4144181,5270 -289323,COc1ccc(COCCCCCN(OCc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.3940442,5762 -289336,CC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12,0,0.19280392,14620 -289339,CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](OC(=O)CC(=O)OCC(F)(F)F)C1,0,0.12557584,19719 -289344,C=CCONC(=O)Cc1ccccc1,0,0.1689842,16379 -289362,CC1CC(C)(C)OC(c2ccc(C(C)C)cc2)O1,0,0.40180576,5552 -289372,CCCNc1ncnc2c1cnn2C1CCCCO1,0,0.1603323,17034 -289401,NC(=O)C1CC2(C1)CC(C(N)=O)C2,0,0.12810436,19523 -289403,COc1ccc(C=CC(C)=NNC(=O)c2ccncc2)cc1,0,0.5073341,3387 -289410,Cc1cc(C)c(O)c(CN(C)Cc2cc(Cl)cc(Cl)c2O)c1,1,0.8086396,359 -289422,O=C(NN=Cc1ccccc1)NN=Cc1ccccc1,0,0.42102677,5104 -289424,O=C(NC1(C(=O)O)CCCC1)C(Cl)Cl,0,0.19883667,14203 -289461,CCCn1cnc2c(SCc3ccccc3F)nc(N)nc21,0,0.5171128,3252 -289473,COc1cc2c(cc1OC)C(O)C(O)(CO)C(C(=O)O)C2c1cc(OC)c(OC)c(OC)c1,0,0.52747375,3097 -289493,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,1,0.80917454,357 -289513,CC(O)CN(CC(C)O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,1,0.6396378,1636 -289516,O=c1[nH][nH]c(=O)c2nc(Nc3ccccc3)ncc12,0,0.3938219,5773 -289537,Cc1cccc(NC2CNC(=O)NC2=O)c1,0,0.16413936,16754 -289554,O=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,1,0.58781767,2227 -289559,CCN(CC)CC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1,0,0.24272871,11449 -289568,O=C(O)c1cc2ccccc2cn1,0,0.119319074,20172 -289578,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4,0,0.7064362,1020 -289584,O=C(NN=Cc1ccc(O)cc1)C(=O)NN=Cc1ccc(O)cc1,0,0.5211541,3198 -289598,CCCCCc1ccnc(CC(=O)c2ccc(OC)cc2)c1,0,0.29895556,8809 -289611,CCOC(=O)C1CC(=O)c2ccccc2C1c1ccccc1,0,0.21990341,12771 -289614,CCOC(=O)C1C(=O)C(=O)N(Cc2ccccc2)C1C(=O)OCC,0,0.12892446,19464 -289621,CCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.47625247,3942 -289633,COc1ccc(C(C#N)=Cc2ccc(NC(C)=O)cc2)cc1,1,0.6797122,1219 -289635,COC(=O)c1nn(C)c(=O)[nH]c1=O,0,0.09452575,21775 -289656,COc1ccccc1C(=O)Cc1ccccc1,0,0.3493334,7050 -289657,CC(=O)Nc1c(Cl)c(Cl)c2c(c1Cl)Cc1cc(Cl)ccc1-2,0,0.7227854,884 -289672,Oc1c(CN2CCCCC2)ccc2cccnc12,0,0.53475547,2975 -289721,O=C(OCc1ccccc1)N1CCC2CC1c1cc(NCCc3ccccc3)ccc12,0,0.56436384,2560 -289726,COc1ccc(CN2CCC3CC2c2cc(-c4cccc(C)c4)ccc23)cc1,1,0.83993894,235 -289980,COc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2,0,0.6102945,1937 -290007,O=C1NC(=O)C2(CCCc3ccc(N(CCCl)CCCl)cc32)N1,1,0.619905,1848 -290016,COc1ccc(NP2(=O)NCCCN2)cc1,0,0.27754605,9680 -290026,Cc1cccc(N2C(=O)C=CC2=O)c1,1,0.59778893,2105 -290028,O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.15465517,17475 -290033,Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-],0,0.27470207,9821 -290037,CC(=NNC(=O)c1ccncc1)c1ccccc1Cl,0,0.2283984,12270 -290041,CC(=NNC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.37309772,6329 -290044,CC(=O)C1(O)C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,0,0.6029948,2036 -290049,CC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C,0,0.25067976,11035 -290065,CN(C)c1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.3686713,6457 -290067,Cc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.35651892,6826 -290113,O=C1NC(=O)C2(Br)Nc3ccc(Br)cc3C(=O)C2N1,0,0.4775804,3918 -290120,CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2O,0,0.46837854,4081 -290129,CCOC(=O)N1CC(C)N(C(=S)Nc2ccccc2)CC1C,0,0.22738354,12330 -290132,CC1(C2CCCC2)NC(=O)NC1=O,0,0.16622017,16601 -290158,CC(=O)N1CCN(C(C)=O)c2ccccc21,0,0.16962041,16333 -290167,COC(=O)c1ccc(Cn2cnc3c(N)ncnc32)cc1,0,0.33064675,7635 -290174,CN(C)c1nc(Cl)nc2c1nc(Cl)n2C1CCCCO1,0,0.5208632,3205 -290180,O=C(CCl)N1c2ccccc2Sc2c1ccc1ccccc21,1,0.8963322,69 -290191,NC(=S)NN=C(c1ccc(Br)cc1)C1CC1,0,0.26612338,10214 -290204,CCOc1ccccc1C=NNC(=O)C1CC1,0,0.30508992,8576 -290217,CC(=O)Nc1ccc2c(c1)Cc1ccc(Cl)cc1-2,0,0.6138469,1898 -290225,CC(C)NC1(C#N)CCN(Cc2ccccc2)CC1,0,0.31597957,8177 -290229,Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1,0,0.39461258,5745 -290230,Cc1cccc(NC2(C#N)CCN(Cc3ccccc3)CC2)c1,0,0.424592,5029 -290233,Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2,0,0.66709995,1358 -290247,O=C1C2C3C=CC(C3)C2C(=O)N1c1ncc([N+](=O)[O-])s1,0,0.28714108,9294 -290250,COc1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1OC,0,0.54869205,2779 -290259,CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1,1,0.8671484,156 -290282,S=c1nc2[nH]c3ccccc3c2n[nH]1,0,0.35886538,6745 -290293,Cc1cc(=O)[nH]c(NN=C2CCCCC2C)n1,0,0.35264486,6940 -290300,NC1(C(=O)O)CCCCC1c1ccccc1,0,0.17570907,15850 -290320,O=C(O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O,0,0.14739132,18081 -290327,Oc1cccc2oc(=S)[nH]c12,0,0.23911801,11670 -290333,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.22090383,12710 -290347,COC(=O)C(C(=O)OC)C(CC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.357431,6798 -290361,COC(=O)C1(NC(=O)CNC(=O)OCc2ccccc2)CCCC1,0,0.11792468,20269 -290385,Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2,0,0.7918452,442 -290412,Fc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1,0,0.5719455,2450 -290498,FC(F)Oc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1,0,0.28157791,9509 -290521,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2C1=NC,0,0.14235082,18458 -290523,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)C(=NC)N21,0,0.14320956,18400 -290533,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N12,0,0.10538238,21112 -290543,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)C(=NC3CCCCC3)N21,0,0.10476564,21157 -290560,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.15456387,17488 -290599,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,0,0.22100963,12698 -290603,Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1F,0,0.2627241,10369 -290626,COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC,0,0.5650664,2540 -290633,CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23,0,0.48418087,3795 -290647,COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)/C=C(\C)C(C)C)C24,0,0.45097104,4404 -290662,CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)C(O)CC4(COC(=O)C1O)C2(C)C31CO1,1,0.5682848,2500 -290680,C=CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.30303732,8654 -290753,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1,0,0.15631779,17357 -290781,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C1=S,0,0.42953593,4909 -290791,CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C1=S,0,0.721177,899 -290795,CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C1=S,0,0.810531,351 -290808,CC(=NN(Cc1ccccc1)c1ccccc1)c1ccccc1,0,0.61027193,1938 -290810,CC1CC=CCC1(CO)CO,0,0.19810392,14264 -290813,Nc1nc(=O)n(C2CCCCO2)cc1Br,0,0.19121885,14736 -290822,Nc1ccc2c(c1)Cc1cc(N)c(Cl)cc1-2,0,0.74429274,722 -290830,Oc1cccc(C=NNc2ccccn2)c1,0,0.31720382,8126 -290841,Cc1ccc(NCc2cccc(B(O)O)c2)cc1,0,0.39460346,5746 -290846,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(B(O)O)cc1,0,0.34953582,7045 -290943,ON=C1c2ccccc2-c2ccc(F)cc21,0,0.5991273,2083 -290946,O=C(O)Cc1cccc(=O)c(O)c1C(=O)O,0,0.08479513,22278 -290953,CN(C)c1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O,0,0.6210617,1833 -290969,CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.14157578,18522 -290976,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12,0,0.7939934,434 -291038,COc1cc(C)c(C2NC(=O)c3ccccc3N2)cc1C,1,0.7084864,1003 -291059,CCOP(=O)(Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2)OCC,0,0.5710869,2461 -291113,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1,0,0.37957206,6140 -291132,CCC1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1N1CCCC1)OCO3,1,0.7910176,447 -291157,COc1nc(=O)n(C2CCCO2)cc1C,0,0.13974902,18663 -291162,O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1,0,0.477969,3911 -291167,Nc1ccn(C2CCCO2)c(=O)n1,0,0.15571293,17405 -291189,CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.90226346,62 -291214,Cc1cc(-c2nc3ccccc3s2)ccc1N,1,0.7345134,791 -291219,Nc1ccc2c(c1)C(=NO)c1cc([N+](=O)[O-])ccc1-2,0,0.6783999,1230 -291232,Cc1c(C=NNc2ccccc2)[nH]c(=O)[nH]c1=O,0,0.40651378,5438 -291290,CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl,1,0.70262104,1050 -291311,CCC1([N+](=O)[O-])COP(=O)(NCc2cccnc2)OC1,0,0.2764147,9736 -291320,COc1cccc(C(C)=C2SC(=S)NC2=O)c1,0,0.4199329,5137 -291391,CC(=O)C1CCC2C3C(N4CC4)CC4=CC(=O)CCC4(C)C3CCC12C,0,0.36368623,6594 -291503,COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC,0,0.5438297,2839 -291564,CCC(C)n1c(C)cc(=O)n1C(C)CC,0,0.23128104,12121 -291565,CCOC(=O)CCCCC1C(CCCC(=O)OCC)C=NN1C,0,0.087834954,22127 -291572,COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O,0,0.75694776,649 -291575,O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1,0,0.12719649,19596 -291607,CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1,0,0.40830556,5399 -291621,CN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O,0,0.6726604,1296 -291623,CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1,0,0.9041222,60 -291632,CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C,0,0.8716412,143 -291648,Nc1c2c(nc3ccccc13)CCCC2O,0,0.538158,2930 -291654,Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1,0,0.33557847,7481 -291657,C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.29536095,8951 -291659,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,0,0.47450626,3972 -291664,CN1Cc2c(N)cccc2C(c2ccccc2)C1,0,0.4297479,4903 -291668,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,0,0.39293247,5789 -291670,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,0,0.26742238,10153 -291671,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,0,0.82753736,276 -291675,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,0,0.38381442,6032 -291717,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,0,0.23876193,11696 -291725,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,0,0.25563592,10735 -291726,O=C(O)c1cc2ccccc2[nH]1,0,0.163491,16811 -291749,CC(C)C[C@@H](CNCC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.13625562,18971 -291756,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.13905916,18739 -291762,CCCCN1CC(=O)N2[C@@H]3c4cc(OC)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.12997234,19394 -291770,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.18880232,14905 -291801,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,0,0.60978305,1945 -291802,Cc1ccc2oc3ccccc3c(=O)c2c1,0,0.5824052,2301 -291804,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,0,0.48268342,3818 -291806,CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O,0,0.16275702,16859 -291816,NNCc1ccccc1,0,0.22064632,12719 -291823,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,0,0.10692933,21010 -291824,CC(=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,0,0.38249114,6066 -291836,COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0,0.5545839,2704 -291838,CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12,0,0.32662338,7776 -291841,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OC(=O)CCC,0,0.26794708,10134 -291848,CCCCCC1C(=O)CCC1CC(=O)OC,0,0.12570243,19708 -291862,NNC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0,0.34741375,7104 -291863,CNc1nc(NC)nc(NNC(=O)c2ccccc2)n1,0,0.19256909,14639 -291870,Oc1ccccc1-c1nnco1,0,0.22042733,12730 -291891,O=C(Nc1c(Cl)cc2c(c1Cl)Cc1cc([N+](=O)[O-])ccc1-2)C(Cl)Cl,1,0.5978982,2102 -291893,O=[N+]([O-])c1ccc2c(c1)C(=NO)c1cc(F)ccc1-2,0,0.64468515,1573 -291901,O=S(=O)(c1ccccc1)N(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.33029786,7645 -291915,O=[N+]([O-])c1cccc2[nH]ncc12,0,0.236241,11846 -291920,CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0,0.2906651,9154 -291930,Oc1[nH]c2ccccc2c1N=Nc1ccccn1,0,0.39643964,5683 -291936,COc1cc([N+](=O)[O-])c2nc(C=NNC(N)=S)ccc2c1,0,0.5619359,2589 -291962,NC(=S)N=Nc1c(O)cc(O)c2[nH]c(=O)ccc12,0,0.2875194,9280 -291972,COc1ccc(C(=C(CC(=O)O)C(=O)OC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.32248428,7926 -291977,O=c1[nH]c2ccccc2c2ccc(Cl)cc12,0,0.61405087,1896 -292001,CC1([N+](=O)[O-])COP(=O)(Nc2ccccc2F)OC1,0,0.21900299,12842 -292096,O=[N+]([O-])c1ccc(Oc2cccnc2)c([N+](=O)[O-])c1,1,0.24402195,11370 -292103,CC(O)(c1ccccc1)c1ccc2ccccc2n1,0,0.5893818,2205 -292139,OCC(O)C(O)CC1SCCS1,0,0.20522295,13767 -292148,O=C(NC1CCCCCCC1O)c1ccccc1,0,0.17160356,16189 -292192,CC1C=CCCC12C(=O)NC(=O)NC2=O,0,0.2216836,12654 -292213,COc1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1OC,0,0.80670977,370 -292218,O=C1NC(=S)NC(=O)C1Cc1ccccc1,0,0.1969289,14342 -292226,CCCCCC1(C(C)C)C(=O)NC(=S)NC1=O,0,0.18461588,15199 -292232,CN1C(=O)C(Cc2ccccc2)C(=O)N(C)C1=O,0,0.17727275,15754 -292260,Cc1cccc(CC2(O)C(=O)Nc3ccccc32)n1,0,0.25756732,10630 -292269,CC1CNC(=S)N(c2ccc(F)cc2)C1=O,0,0.13651402,18945 -292273,O=C1CSC(=S)N1N=Cc1ccccc1O,0,0.43287414,4830 -292281,CC(=O)OCC1CC(COC(C)=O)C(COC(C)=O)CC1COC(C)=O,0,0.16230738,16895 -292290,O=C(O)c1ccc(Oc2nc3ccccc3s2)cc1,0,0.34310275,7232 -292295,CC12CC3CC1C(C(=O)O2)C3C(=O)O,0,0.18285605,15327 -292313,COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1,0,0.16852239,16424 -292331,O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO)C(F)(F)F,0,0.7120269,975 -292333,COc1cc2c(cc1NC(=O)C(F)(F)F)-c1ccc(NC(=O)C(F)(F)F)cc1C2,0,0.6010962,2056 -292344,Cc1cc([N+](=O)[O-])ccc1P(=O)(O)c1ccc([N+](=O)[O-])cc1C,0,0.41762942,5191 -292354,CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.16089329,16997 -292388,O=S(=O)(NC(CO)Cc1ccccc1)c1cc(Cl)ccc1F,0,0.32707125,7759 -292390,O=S(=O)(NC(CO)Cc1ccccc1)c1ccc(Br)cc1F,0,0.31336245,8283 -292395,C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1F)[C@H](O)c1ccccc1,0,0.3861509,5974 -292405,CCCCCCCCNS(=O)(=O)CCNCc1ccccc1,0,0.7414547,744 -292409,COc1ccc(CNS(=O)(=O)CCNCc2ccccc2OC)cc1,0,0.3641012,6586 -292435,COc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.3875127,5928 -292438,O=C(Cn1cc(COc2ccccc2C(F)(F)F)nn1)c1ccc(O)cc1,0,0.29512268,8963 -292439,O=C(Cn1cc(COc2cccc([N+](=O)[O-])c2)nn1)c1ccc(O)cc1,0,0.2694592,10072 -292457,O=S(=O)(CCNC1CC1)NC1CCCCC1,0,0.19721948,14328 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/metrics.json deleted file mode 100644 index b03597a28deabf33ec37b464cb8a224630aab791..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:4cefbe6d568174ed3e0f4ea351ea8a0af14e2f20adca94a1277603921e4e14fa -size 1545 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/predictions.csv deleted file mode 100644 index b072dc3f072280718a0b477462a9337ca23e356d..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_5/predictions.csv +++ /dev/null @@ -1,23297 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -8,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,0,0.23087779,12112 -16,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0,0.16889785,16314 -25,NCC(CC(=O)O)c1ccc(Cl)cc1,0,0.1942495,14443 -41,Clc1cccc(N2CCNCC2)c1,0,0.2874611,9315 -60,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.4662776,4148 -67,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,0,0.18649894,15028 -95,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.4362241,4761 -97,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.3859576,5989 -116,NC(=O)c1cnccn1,0,0.11270778,20540 -121,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.2407927,11531 -142,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.17903894,15558 -157,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0,0.55927646,2628 -167,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0,0.33429012,7549 -213,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.15863971,17138 -218,COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,0,0.32355633,7889 -230,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.36540753,6586 -234,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,0,0.4520352,4445 -236,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0,0.6631754,1415 -247,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.09803584,21451 -255,OCC(O)CN1CCN(c2ccccc2)CC1,0,0.19867085,14137 -257,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.5316636,3061 -283,CCN(CC)C(C)C(=O)c1ccccc1,0,0.21091367,13313 -315,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0,0.2984714,8870 -321,NNCCc1ccccc1,0,0.24933904,11087 -326,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0,0.24876226,11120 -327,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0,0.5703902,2480 -331,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0,0.44566151,4577 -344,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.23137867,12081 -358,CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.15231957,17622 -361,C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-][C@@](C)([C@H]5N=C1[C@@](C)(CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@@H]1[C@H](O)[C@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@@H]5CC(N)=O)[C@](C)(CC(N)=O)[C@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O,0,0.18105544,15399 -375,C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0,0.16979626,16241 -380,CCN1C(=O)N[C@@H](c2ccccc2)C1=O,0,0.14140777,18434 -386,CCOC(=O)c1ccc(N)cc1,0,0.27619776,9819 -392,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.08968319,21941 -395,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0,0.3064947,8533 -418,CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,0,0.09678957,21533 -425,CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)C=CC1=O,0,0.46863198,4094 -445,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.849301,222 -454,NC(=O)OC[C@H](O)COc1ccc(Cl)cc1,0,0.2102887,13353 -458,O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0,0.9026705,73 -459,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,0,0.64321303,1588 -465,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,0,0.12594222,19539 -527,COc1ccc(CN2CCNCC2)c(OC)c1OC,0,0.31695965,8153 -539,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,0,0.31268135,8286 -552,CCOC(=O)n1ccn(C)c1=S,0,0.16304766,16798 -581,CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1,0,0.1828927,15275 -596,CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.22995305,12177 -600,CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2,0,0.21812402,12898 -626,COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@@H](O)CO)c1I,0,0.12623423,19520 -631,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0.19279656,14546 -663,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl,0,0.14807019,17929 -666,NCCc1ccn[nH]1,0,0.1665448,16515 -673,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0,0.35195133,6995 -674,C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,0,0.5473376,2812 -709,O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.29108912,9172 -740,O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1,0,0.13982618,18541 -743,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0,0.38869998,5918 -754,O=C(NCCO[N+](=O)[O-])c1cccnc1,0,0.16839777,16352 -756,Cc1cc(O)cc(C)c1Cl,0,0.37334082,6347 -784,Cc1occc(=O)c1O,0,0.20928666,13428 -791,O=C(O)C(O)c1ccccc1,0,0.2104748,13341 -814,O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,0,0.5385677,2946 -826,C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.17396113,15918 -855,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.35523286,6889 -865,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.11831063,20156 -869,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,0,0.5738194,2436 -917,CCOC(=O)c1nnn(-c2ccc(OC)cc2)c1N,0,0.23534139,11859 -918,CCOC(=O)C1=NN(c2ccccc2)C(c2ccccc2)CC1=O,0,0.50727445,3425 -943,C=CCSc1ncc(C#N)c(N)n1,0,0.25684887,10707 -968,CCCC(C)C(=O)Nc1ccncc1,0,0.12588763,19544 -1001,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Cl,0,0.102221005,21175 -1009,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1Cl,0,0.7174617,981 -1010,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1,0,0.53567517,2990 -1012,O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F,0,0.59401256,2179 -1026,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccccc1,0,0.61381555,1933 -1034,CCOC(=O)c1ccc(N=C2C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1,0,0.8808816,122 -1055,CCCOc1c(Br)cc(C(N)=O)cc1OC,0,0.31860566,8089 -1058,Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)n1,0,0.62267226,1826 -1071,CCOc1ccccc1CNCCO,0,0.22598003,12400 -1079,Fc1ccc(-c2nnc(-n3nnc4ccccc43)c3ccccc23)cc1,0,0.5657007,2541 -1080,COc1ccc(Cl)cc1C(=O)NCc1cnn(C)c1C,0,0.16099302,16950 -1082,COc1ccc(CNC(=O)c2ccc(C)o2)cc1,0,0.24102958,11518 -1105,CCNc1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1=O,1,0.9555626,8 -1133,CCOc1nc(C)ccc1-c1noc(CC)n1,0,0.20164043,13946 -1135,Cc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2=O)cc1,0,0.18979913,14763 -1136,CCOCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.21742554,12942 -1137,Nc1nnc(SCc2ccccc2)n1-c1ccccc1,0,0.23012413,12164 -1150,Cc1cc(N2C(=O)C3CC=CC(C)C3C2=O)no1,0,0.19637604,14290 -1163,Cc1cc(C)nc(NC(=O)CCC2CCCC2)c1,0,0.2760393,9827 -1201,Cc1ccc(Cn2nc(C)c(NC(=O)C3(C)CC3(Br)Br)c2C)cc1,0,0.34169918,7304 -1202,CC(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1,0,0.16811892,16382 -1206,COc1ccccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2,0,0.51543444,3297 -1207,COC(=O)c1cn(-c2ccccc2)c(C)c1C(=O)OC,0,0.19512083,14380 -1215,COCCNC(=O)Nc1ccc2nc(C)sc2c1,0,0.085373506,22170 -1229,CCn1ncc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C,0,0.23093356,12108 -1238,CSc1nc2ccc(Cl)cc2[nH]1,0,0.3205316,8017 -1251,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1Cl,0,0.439923,4687 -1279,Cc1cc(C)c(NC2=NCCCS2)c(C)c1,0,0.40273073,5577 -1286,CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.12238688,19829 -1290,Cn1cccc1CNCCc1ccc(F)cc1,0,0.2370017,11757 -1300,Fc1ccc(-c2oncc2-c2nnnn2-c2ccccc2)cc1F,0,0.2864178,9357 -1314,Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1,0,0.24958697,11073 -1330,CCn1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.26916805,10118 -1331,CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21,0,0.6255991,1784 -1352,CCOc1cc(/C=N\O)cc(Cl)c1OCC,0,0.53614706,2984 -1371,Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1,0,0.25264993,10921 -1374,Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1C,0,0.5631531,2580 -1379,CCNCCOC(c1ccccc1)c1ccccc1,0,0.35496297,6897 -1383,COc1ccc(NC(=O)C2CCCO2)cc1,0,0.22076924,12721 -1386,Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)cc1,0,0.36158496,6705 -1409,OCC1(O)OC[C@@H](O)[C@H]1O,0,0.23345074,11959 -1473,Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.70692927,1052 -1479,C=CCN(CC=C)C(=O)c1c(OC)cccc1OC,0,0.37533224,6299 -1500,CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)oc1C,0,0.10811621,20845 -1515,CCN(CC)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.13613772,18796 -1522,CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(C)(=O)=O,0,0.19520426,14374 -1533,O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.25538975,10789 -1553,CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1539897,17483 -1559,CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17344196,15958 -1562,CC(C)NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.23831646,11687 -1574,O=S(=O)(NCc1ccncc1)c1ccccc1,0,0.19775651,14196 -1582,O=C(O)CSc1c[nH]c2ccccc12,0,0.21224482,13236 -1588,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.24892868,11112 -1592,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14946063,17833 -1612,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.2526888,10917 -1618,CC(C)Nc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.32665545,7787 -1621,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.34331977,7254 -1637,CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.23919475,11630 -1653,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2F)cc1,0,0.1577651,17201 -1666,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.11183666,20585 -1699,O=C(O)C1CC=CCC1C(=O)c1ccccc1,0,0.17342511,15960 -1709,CS(=O)(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.19632496,14296 -1713,COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.5698859,2490 -1728,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.40372753,5554 -1733,O=C(O)CCn1c2c(c3ccccc31)CCCC2,0,0.20552942,13692 -1754,COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.34696612,7150 -1759,Cc1ccc2[nH]c(=O)c(-c3nc4ccccn4c3NCc3ccco3)cc2c1,0,0.8097917,383 -1760,O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccccc2)C1c1ccccc1,0,0.20346043,13818 -1765,CCc1nc2ccccc2c(C(=O)O)c1C,0,0.14774577,17950 -1771,CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1,0,0.3917985,5853 -1794,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.092295006,21791 -1797,CN(C)[C@H]1N(C(=O)c2ccc(Br)cc2)N=C2c3ccccc3S(=O)(=O)N21,0,0.3497225,7052 -1810,CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.23670286,11776 -1850,CCn1nnnc1SCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.29844376,8871 -1863,Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12,0,0.077464074,22519 -1885,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1,0,0.19012086,14733 -1894,COc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC,0,0.70732975,1047 -1900,Cc1onc(-c2ccccc2)c1C(=O)N1CCC(C)CC1,0,0.16318303,16784 -1908,CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.4230427,5083 -1929,O=C(c1ccccc1)N1CCCc2ccccc21,0,0.31872618,8080 -1942,CCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1,0,0.16514446,16638 -1945,Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.42585078,5010 -1956,Nc1cc(N)nc(SCC(=O)Nc2ccccc2)n1,0,0.17330363,15969 -1964,COc1ccccc1C(c1nnnn1CC1CCCO1)N1CCC(C(N)=O)CC1,0,0.11821947,20163 -1971,COc1ccccc1N1CCN(C(c2ccccc2)c2nnnn2CCc2ccccc2)CC1,0,0.4931601,3653 -1978,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccccc1,0,0.6194915,1873 -1990,NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCCOCC1,0,0.13833745,18651 -1991,FC(F)Oc1ccc(/C=N/c2c(-c3ccc(OC(F)F)cc3)nc3n2CCS3)cc1,0,0.76571393,629 -1994,CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1OCC,0,0.51365036,3330 -2005,CCCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15144001,17691 -2010,O=C(COc1ccc(Br)cc1)N1CCOCC1,0,0.07525788,22600 -2014,CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C)c1C,0,0.6778622,1294 -2025,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1,0,0.6045388,2060 -2045,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.12361805,19720 -2083,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.15792477,17188 -2118,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,0,0.09851448,21415 -2134,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)cc1,0,0.42497316,5037 -2157,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1OC,0,0.16016226,17012 -2176,O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1,0,0.4245736,5045 -2198,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.73338777,865 -2210,CN(Cc1ccccc1)C(=O)COc1ccccc1,0,0.24539798,11296 -2213,COCC(=O)n1cc(C(=O)OC)c2ccccc21,0,0.09526559,21622 -2220,CC(CN1CCOCC1)OC(=O)C(c1ccccc1)c1ccccc1,0,0.4254042,5022 -2245,Cc1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.26890144,10129 -2265,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.31433794,8235 -2308,CSc1nc(C)cc(C)c1C(N)=O,0,0.17496417,15844 -2326,CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2CC)c1,0,0.14441872,18214 -2330,CCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2,0,0.088377476,22014 -2335,CCc1ccc(C(C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1,0,0.16652305,16520 -2343,CCCN(CCC)C(=O)c1c(NC(=O)CC)sc2c1CCCCC2,0,0.3212753,7981 -2374,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2)cc1,0,0.04900617,23163 -2393,CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.101835,21201 -2449,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C,0,0.14948292,17830 -2458,CCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.6475434,1546 -2462,CCN(CC)C(C)C(=O)NCC1(c2ccccc2)CCOCC1,0,0.14530165,18154 -2503,NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.13063875,19203 -2530,CCC(C)(C)NC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl,0,0.2974661,8900 -2542,CCN1CCN(C(c2nnnn2Cc2ccc3c(c2)OCO3)C(C)C)CC1,0,0.14588067,18096 -2557,COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1,0,0.0944338,21673 -2566,COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2ccccc2)C3)cc1,0,0.23753776,11725 -2582,COc1cc(NC(=O)C2CCCN(c3ncccn3)C2)cc(OC)c1,0,0.21798848,12908 -2601,CC(C)c1nnc(SCC(=O)N2CCOCC2)n1C,0,0.06153124,22963 -2621,CCCNC(=S)NCCN1CCCCC1,0,0.2754544,9848 -2638,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccs1,0,0.16382766,16739 -2639,CCCCNC(=O)C1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.1017879,21203 -2660,Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCC(C)CC2)cc1,0,0.33905396,7394 -2681,CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.107410476,20889 -2710,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1,0,0.15000588,17790 -2728,CCOC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.116765015,20275 -2747,CC(=O)Nc1ccc2c(c1)ncn2C,0,0.18923676,14814 -2775,CCOc1ccccc1NC(=O)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.1433851,18294 -2803,O=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2,0,0.37667623,6254 -2813,Cc1c(Cl)cccc1NC(=O)CC1NCCNC1=O,0,0.10971523,20741 -2836,CCOc1ccc(N=C2SCCCN2C)cc1,0,0.31219032,8313 -2844,CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.07243293,22686 -2851,CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N,0,0.28179297,9548 -2854,COc1ccc(N2C(=O)C3CCCN3C2=O)cc1,0,0.21220191,13239 -2857,CCCCn1nnnc1SCC(=O)N1CCOCC1,0,0.056690674,23067 -2870,COc1ccc(C(=O)c2oc3ccccc3c2NC(C)=O)cc1,0,0.5298542,3089 -2890,COCCNC(=O)C(OC(=O)c1cc2oc(C)cc2n1C)C(C)C,0,0.19132552,14653 -2892,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1,0,0.50512564,3454 -2900,CCOCCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.095380135,21612 -2907,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.10440625,21047 -2909,CCn1c(CNc2nc3ccccc3n2C(C)C)nc2ccccc21,0,0.69431657,1155 -2923,CCNc1nc(OCCNC(C)=O)nc(N(C)C)n1,0,0.22697379,12337 -2931,Cc1ccc(SC(C)C(=O)Nc2cccnc2)cc1,0,0.23400956,11930 -2934,COc1ccc(C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCOCC2)cc1,0,0.22347136,12563 -2937,CC(=O)OC(C(=O)NCc1ccc(F)cc1)c1ccccn1,0,0.100609705,21286 -2939,COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1,0,0.29743603,8901 -2958,CCc1nnc(NC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)s1,0,0.19324204,14522 -2960,CC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2,0,0.2897177,9225 -2985,C=CCOc1c(CNc2ncn[nH]2)cccc1OCC,0,0.22246428,12617 -2987,Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1,0,0.18286118,15279 -3008,C=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.31941018,8055 -3017,CN1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.15751575,17218 -3022,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1SC,0,0.15434639,17455 -3029,CCOC(=O)C1CCN(C(=O)Cc2cccc3ccccc23)CC1,0,0.05854444,23031 -3094,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(F)cc1,0,0.56516796,2547 -3107,CC1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1,0,0.041285366,23241 -3127,Cc1cc(C(=O)NCCCC(=O)O)c(C)o1,0,0.10743819,20887 -3153,COC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.1594478,17071 -3170,Cc1ccc(CSc2ncccc2C(=O)O)cc1,0,0.11894372,20105 -3182,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.14405333,18241 -3185,Cc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.31207386,8316 -3186,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1,0,0.11897455,20099 -3187,CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)CC1,0,0.09700501,21514 -3208,COc1ccc(S(=O)(=O)N(CC(=O)NC(C)C)Cc2ccccc2)cc1,0,0.14460717,18200 -3225,COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.12120517,19930 -3226,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)o1,1,0.30181694,8705 -3228,CCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)CC1CCCO1,0,0.14438918,18217 -3232,Oc1ccccc1C1N=C(c2ccccc2)NC(c2ccccc2)=N1,0,0.8095553,385 -3235,COc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.1738713,15925 -3242,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1OC,0,0.08622114,22125 -3250,O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10164788,21218 -3271,CC(C(=O)N1CCC(C(N)=O)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O,0,0.113062695,20513 -3305,CCn1cnc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21,0,0.3976499,5716 -3311,CCOc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(OCC)cc1-n1cnnn1,0,0.16020435,17008 -3316,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.106546566,20943 -3325,CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.48264748,3829 -3350,Cc1sc2nc(C)n(/N=C/c3ccccc3O)c(=O)c2c1C,0,0.7112541,1013 -3355,CCOc1ccc(OCC)c(S(=O)(=O)N2CCC(C)CC2)c1,0,0.28137857,9562 -3356,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3cccs3)cc2c1,0,0.2988634,8856 -3385,CCC(C)(C)n1nnnc1C(C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.22762047,12296 -3425,CCOCCCNC(=O)c1c[nH]c2ccc(C)cc2c1=O,0,0.19031616,14720 -3437,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1,0,0.16759008,16423 -3439,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.099543706,21356 -3509,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1,0,0.16131516,16928 -3531,CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.12247821,19822 -3538,CCOC(=O)c1cc2sccc2n1CC(=O)O,0,0.16738126,16447 -3562,Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)n1,0,0.64427036,1577 -3577,C=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.19472381,14414 -3588,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.10234614,21164 -3608,COCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1,0,0.15282987,17585 -3616,CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1,0,0.14230444,18369 -3622,O=C(O)CC(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCO1,0,0.13092192,19182 -3636,Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1,0,0.67888147,1286 -3637,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.21349259,13157 -3650,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)[nH][nH]c1=O,1,0.81009793,381 -3664,CCOc1cc(S(=O)(=O)NCc2ccccn2)ccc1Cl,0,0.21862796,12852 -3669,COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1,0,0.358753,6802 -3691,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1,0,0.12679079,19481 -3696,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1OC,0,0.1290078,19315 -3698,COc1cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c(Cl)cc1O,0,0.3432007,7260 -3704,CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,0,0.093419924,21734 -3705,CCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1,0,0.27976492,9650 -3725,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cn2)n1,0,0.16776365,16407 -3740,CCN(CC)C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.11933867,20071 -3766,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1cccnc1,0,0.13388924,18972 -3783,CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,1,0.2462852,11244 -3791,C=CCN(CC=C)Cc1c(C)[nH]c2ccc(C(=O)OCC)cc2c1=O,0,0.7030368,1077 -3792,Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.057760503,23047 -3793,O=c1c2c(nc3c(-c4ccccc4)c[nH]n13)CCC2,0,0.41462204,5269 -3804,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.112154245,20569 -3806,CN(C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.13244914,19067 -3823,O=C(CN1CCOCC1)Nc1ccccc1C(=O)O,0,0.07024693,22754 -3846,CCS(=O)(=O)n1nc(-c2ccccc2)nc1SC,0,0.18111695,15394 -3850,COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.247888,11168 -3872,CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1,0,0.0939156,21703 -3878,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1,0,0.24942648,11083 -3885,Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.41738078,5216 -3894,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21,0,0.57835907,2380 -3896,CCOC(=O)Nc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.40516034,5507 -3898,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1,0,0.2835773,9483 -3902,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.08209051,22316 -3926,O=S(=O)(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.1502123,17773 -3928,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.3242323,7856 -3929,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.07952985,22427 -3943,CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1,0,0.10000674,21333 -3946,Cc1nn(CCC(=O)O)c(C)c1C,0,0.1277421,19410 -3953,CC(C)c1nc2ccccc2n1CCC(=O)O,0,0.19073698,14696 -3962,CCCS(=O)(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1,0,0.27092493,10039 -3993,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.111087754,20637 -4008,O=S(=O)(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18617855,15046 -4025,CC1(c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)CC1,0,0.118690506,20130 -4053,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(CC)CC2)cc1,0,0.053425197,23111 -4091,COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)cc1,0,0.15237957,17617 -4101,CC(c1ccccc1)n1cncc1C(=O)O,0,0.1435672,18278 -4102,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C,0,0.19374618,14492 -4130,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.19402495,14465 -4140,O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.42031145,5150 -4147,CC(C)Oc1ccc(Cc2cnc(N)nc2N)cc1,0,0.3751639,6303 -4167,COc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.67212784,1350 -4180,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccccc1O,0,0.34297317,7268 -4188,O=c1[nH]cnc2scc(-c3ccccc3)c12,0,0.40783763,5444 -4204,COc1ccccc1NS(=O)(=O)N(C)C,0,0.18296696,15269 -4233,COc1cccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)c1,0,0.33586416,7492 -4255,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.23140988,12080 -4258,CCOC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.43050593,4889 -4260,COC(=O)CSc1nnc(-c2cccnc2)o1,0,0.11821545,20164 -4303,Cc1cc(-c2ccccc2)n2nc(C)c(C#N)c2n1,0,0.44651493,4548 -4345,CCOc1ccccc1-c1nc(-c2ccncc2)no1,0,0.23472433,11891 -4373,COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.43051907,4888 -4390,CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1,1,0.6026344,2082 -4391,CN(C)c1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.3090437,8448 -4392,O=C1CN=C(Nc2ccccc2)N1Cc1cccs1,0,0.27477023,9881 -4433,CCCCNC(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.3712334,6415 -4448,CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12,0,0.17086296,16171 -4450,C=CCNC(=S)/N=c1\sccn1C,0,0.19540188,14359 -4472,Cc1ccc2c(c1)c1c(n2C)C(=O)CCC1,0,0.43020648,4898 -4475,CCC(=O)Nc1nnc(C(C)(C)C)s1,0,0.12865202,19347 -4476,CCNC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.22445542,12494 -4479,CCOC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.16175143,16896 -4481,Cc1cc(NC(=O)CSCCO)no1,0,0.11909086,20095 -4501,Fc1ccccc1-n1[nH]nnc1=S,0,0.15531707,17394 -4520,CCOc1ccc(C(=O)NCC(C)C)cc1,0,0.19972879,14073 -4521,CCCc1n[nH]c2c1/C(=N\O)CCC2,0,0.19168007,14628 -4528,COc1ccc(NC2C=CS(=O)(=O)C2)cc1,0,0.13243543,19068 -4534,COc1ccc(/C=C/c2ccncc2)cc1,0,0.6181186,1892 -4575,CNCC1(c2ccccc2)CCCC1,0,0.22888565,12230 -4579,CC1CCCCN1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.052804027,23115 -4594,CCC(=O)Nc1ccc2c(c1)OCCO2,0,0.1660538,16560 -4602,CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.26775578,10187 -4610,CCOC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.24145196,11493 -4617,CCOc1nc(NC(C)C)nc(NC(C)C)n1,0,0.2726536,9974 -4622,Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21,0,0.6763407,1314 -4643,Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.16453835,16689 -4662,Cc1ccc(-c2nnc(SCC(C)C)n2C)cc1,0,0.1705298,16198 -4693,CC(C)OC(=O)NC(C)(C)COC(=O)Nc1cccc(Cl)c1,0,0.3108829,8361 -4703,Cc1cccc(NC(=O)CCC(=O)NCCO)c1,0,0.08749786,22067 -4707,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC,0,0.33578506,7496 -4715,Cc1ccc(C(=O)NC2CCSC2=O)cc1,0,0.16767608,16417 -4725,CCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C(=O)OC)c1C,0,0.5244114,3167 -4727,Cc1sc2ncnc(N3CCCCC3)c2c1C,0,0.45182732,4448 -4730,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.07544729,22592 -4738,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccccc1,1,0.450001,4474 -4745,Cc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.30290824,8670 -4746,CC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1C,0,0.39569744,5765 -4755,CCC(=O)N(CC)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.34394014,7233 -4764,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1,0,0.19410959,14454 -4790,N=c1c2c(n(Cc3cccc(Cl)c3)c3c1CCC3)CCCC2,0,0.7436432,785 -4834,O=C(Nc1ccccc1F)c1ccco1,0,0.18527219,15111 -4835,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.15003985,17786 -4883,CCCC1(CCC)C(=O)NC(=Nc2ccccc2)NC1=O,0,0.20485434,13733 -4897,Cc1ccc(-c2nc3ccccc3[nH]2)cc1N,0,0.6199394,1865 -4916,Nc1nnc(-c2ccc(Cl)cc2)s1,0,0.2699415,10080 -4919,CCNC(=O)N1CCOCC1,0,0.09583623,21591 -4932,COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.2802742,9623 -4939,CCOC(=O)c1nnn(-c2nonc2N)c1C,0,0.16775098,16408 -4961,Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1,0,0.564883,2555 -5018,CC(=O)C1=C(O)C(=O)N(CCCO)C1c1ccccc1,0,0.110162415,20708 -5019,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)C1,0,0.13561787,18838 -5069,Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1,0,0.67581445,1318 -5123,COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1,0,0.19597174,14318 -5133,CCC1CCc2c(sc(N)c2C(N)=O)C1,0,0.22536974,12442 -5140,CCOC(=O)CN1C(=N)N(c2nc(NC(C)C)nc(NC(C)C)n2)CC1=O,0,0.23412643,11922 -5145,Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.48101053,3857 -5165,CCNC(=S)NNC(=O)c1cccnc1,0,0.12390624,19697 -5168,Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1,0,0.6282872,1751 -5179,Nc1nnc(CCOc2ccc(Cl)cc2)s1,0,0.23976669,11592 -5182,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.42207512,5113 -5190,CC(O)(C#CCN1CCCCC1)c1ccccc1,0,0.23773907,11713 -5193,Cc1cc(N/C=C/C(=O)c2ccc(Br)cc2)no1,0,0.7236582,943 -5194,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.7619847,654 -5210,COC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1,0,0.19850625,14150 -5216,Cc1cc(C)n(C2CC(=O)N(c3ccccc3)C2=O)n1,0,0.1940128,14466 -5220,O=Cc1ccc(OCc2ccccn2)cc1,0,0.3085507,8471 -5250,Nc1nc(CSc2ncccn2)nc(Nc2ccccc2)n1,0,0.40400827,5539 -5252,Cc1ccc2nc(-c3cccc(N)c3)oc2c1,0,0.5329979,3035 -5274,O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.30621096,8545 -5287,Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.50011104,3545 -5347,Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1,0,0.5810743,2341 -5354,Cc1ccc2cc(C#N)c(N3CCN(C)CC3)nc2c1,0,0.69605243,1137 -5430,Cc1cccc(NC(=O)CSc2nccn2C)c1,0,0.09901842,21396 -5433,CCOC(=O)CSc1nnc(-c2ccccc2)o1,0,0.16468546,16672 -5437,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCN3CCOCC3)n2)cc1OC,0,0.27515304,9857 -5445,CCn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.18587026,15070 -5454,COc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1,0,0.3329396,7599 -5457,CCC(N)C12CC3CC(CC(O)(C3)C1)C2,0,0.2323524,12026 -5463,CC(C)(CO)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.643615,1585 -5472,CC(C)CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.28083065,9585 -5517,Cn1c(/C(C#N)=N/O)nc2ccccc21,0,0.33426353,7551 -5532,COc1ccc(CCNCc2ccccc2F)cc1OC,0,0.3217439,7963 -5552,Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,0,0.28966492,9229 -5565,O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.30431515,8624 -5603,O=C(c1ccccc1F)N1CCN(Cc2ccccc2F)CC1,0,0.12541108,19582 -5610,CCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1,0,0.15248118,17610 -5618,CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc(OC)cc2)c(C#N)c1C,0,0.4298178,4906 -5628,CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C,0,0.48898476,3726 -5635,COc1ccccc1CCNC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.43211854,4857 -5702,Cc1cc(OCC(C)C)ccc1/C(O)=C1/C(=O)C(=O)N(Cc2cccnc2)C1c1ccncc1,0,0.14161669,18421 -5724,CCCCNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.32362852,7882 -5731,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.29796207,8885 -5762,O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccc(Cl)cc1Cl,0,0.28460035,9434 -5802,Cc1cccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C,0,0.095862485,21589 -5814,CCOC(=O)CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.40857106,5423 -5827,O=C(NCc1cccs1)Nc1ccc(Cl)cc1,0,0.2977465,8893 -5833,COc1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC,0,0.6707788,1356 -5835,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,0,0.34354788,7244 -5845,CCOc1ccc(NC(=O)c2cnccn2)cc1,0,0.25038853,11033 -5852,COc1c(Cl)cc(Cl)cc1C(=O)n1nc(C)cc1C,0,0.47214407,4031 -5861,CCN1CCCC1CNC(=O)c1ccccc1Cl,0,0.20071916,14002 -5862,Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1,0,0.21478531,13078 -5864,Cc1ccc(NC(=O)C(Cc2cccs2)/C(N)=N/O)cc1,0,0.18778718,14928 -5874,COc1cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)cc(OC)c1OC,0,0.43347874,4831 -5878,CCOC(=O)c1ccccc1NC(=O)CSc1ccccc1,0,0.3441278,7229 -5879,CCOc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1,0,0.18636578,15035 -5884,CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.4094012,5398 -5896,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)CCC1=O,0,0.14664242,18038 -5901,Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.13878553,18608 -5904,Cc1ccc(-c2nnn(C(C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.5038125,3480 -5906,c1ccc2oc(-c3ccc4nc[nH]c4c3)nc2c1,0,0.49993455,3554 -5958,CCOc1nc(NC2CCCCC2)nc(NC(C)(C)C)n1,0,0.4533776,4410 -5974,C=CCNC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.10438865,21049 -5981,CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1,0,0.2145198,13098 -5999,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)cc1,0,0.15758288,17215 -6029,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2,0,0.6242883,1802 -6032,Cc1ccccc1NC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.5885814,2248 -6049,Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccccc1,0,0.48327878,3820 -6055,Fc1cccc(CSc2nc3ncccc3[nH]2)c1,0,0.36839417,6496 -6067,ON1C2CCCCC2N(O)C1c1ccccc1C(F)(F)F,0,0.5529888,2719 -6071,Cc1ccc(OCCn2cc(C#N)c3ccccc32)cc1,0,0.6384824,1632 -6091,CC(C)OC(=O)CC12CN(C)CC(CC(=O)OC(C)C)(CN(C)C1)C2=O,0,0.1466202,18041 -6134,Cc1ccccc1OCC(=O)OC1CCN(C)CC1,0,0.17226863,16051 -6136,CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1,0,0.20695324,13606 -6165,CC(=O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1,0,0.41188303,5335 -6199,Cc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1,0,0.19128294,14657 -6215,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)Nc2ccc(NC(C)=O)cc2)C1,0,0.2777307,9752 -6216,COc1cccc(OC)c1C(=O)Nc1cc(C)on1,0,0.23971632,11597 -6228,Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.15855871,17146 -6242,CCOc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.22974904,12191 -6257,Cc1ccccc1-c1nnc2c3ccccc3c(C)nn12,0,0.43893826,4712 -6270,COCCNC(=O)C(=O)NCCN1CCOCC1,0,0.13217917,19088 -6277,CCOC(=O)c1c(-c2cccs2)csc1NC(C)=O,0,0.35599083,6870 -6286,COc1ccccc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1,0,0.1952059,14373 -6288,COc1ccc(CCNC(=O)N2CCOCC2)cc1,0,0.09463792,21664 -6302,COc1cccc(C(=O)Cn2c(NCCO)nc3ccccc32)c1,0,0.37134778,6412 -6304,COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)c(OC)c2)s1,0,0.37067932,6433 -6307,COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1,0,0.5596605,2623 -6312,COCCN(C(=O)COc1ccc(Cl)cc1)c1nnc(-c2cccnc2)s1,0,0.25803927,10643 -6326,Cc1nc2ccc(NC(=O)NCCO)cc2s1,0,0.088235304,22023 -6348,N#Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.36126277,6716 -6364,COC(=O)Cn1cc(C#N)c2ccccc21,0,0.2523959,10941 -6384,Cc1ccc2oc(-c3ccccc3)nc2c1,0,0.45584622,4361 -6385,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1Cl,0,0.08674155,22100 -6417,CCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1,0,0.3004395,8772 -6426,CCN(CC)CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.55262846,2726 -6427,O=C(Oc1ccc(Cl)c2cccnc12)c1ccco1,1,0.58435047,2296 -6428,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C,0,0.48556086,3787 -6430,CC(C)NC(=O)C1(c2ccccc2)CCOCC1,0,0.2253789,12441 -6431,COc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.4749579,3982 -6446,Cn1c(=O)c2[nH]c(CN3CCN(Cc4ccccc4)CC3)nc2n(C)c1=O,0,0.22043185,12748 -6477,CC(C)(C)Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.3855864,6000 -6492,CCN(CC)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.07410266,22636 -6512,O=C(CSCc1c(Cl)cccc1Cl)NCc1ccco1,0,0.27904904,9687 -6517,O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2,0,0.27957812,9660 -6529,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.3150431,8217 -6555,CN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C,0,0.14622064,18062 -6556,CCC(C)(C)n1nnnc1CN1CCC(NC(=O)c2ccc(Br)cc2)CC1,0,0.22167346,12664 -6567,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,0,0.2144019,13109 -6581,COc1ccc2nc(-c3cccc(N)c3)[nH]c2c1,0,0.64881074,1531 -6591,CC(C)Oc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.5355374,2993 -6594,C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1,0,0.47912678,3904 -6607,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1,0,0.21426526,13118 -6612,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)s1,0,0.6527311,1498 -6615,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.08779113,22051 -6638,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.08368004,22256 -6666,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.19063486,14704 -6673,O=C(COC(=O)c1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.13362344,18990 -6674,CC1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.2120473,13248 -6677,CCOc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.24821481,11144 -6682,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccnc1,0,0.15885748,17117 -6685,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC,0,0.16017899,17011 -6718,CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2,1,0.68792856,1215 -6730,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)cc1,0,0.41413224,5279 -6739,O=C(COC(=O)c1ccccn1)NC1CCCCC1,0,0.08894759,21982 -6762,C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1,0,0.35465944,6909 -6767,CC(C)NC(=O)c1ccc(OC2CSC2)cc1,0,0.21757893,12934 -6783,CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.13604413,18801 -6788,COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.30727884,8498 -6797,O=C(NCC1CCCO1)Nc1ccccc1,0,0.1674406,16441 -6800,Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1,0,0.48701233,3759 -6804,CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1,0,0.15492287,17419 -6806,O=C(NC1CCCCC1)c1cccs1,0,0.2100239,13366 -6812,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1,0,0.18028025,15450 -6876,CC(Oc1ccccc1Cl)c1nnc(N)s1,0,0.22368371,12547 -6889,C=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.60117936,2099 -6894,Cc1c(N)cccc1-c1nc2ccccc2[nH]1,0,0.64872354,1533 -6913,N#Cc1cc(F)c(N2CCNCC2)cc1Cl,0,0.30350837,8647 -6949,COc1ccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)cc1OC,0,0.27197495,10001 -6950,CC1Sc2ccccc2N(CC(=O)N(C(C)C)C(C)C)C1=O,0,0.20753634,13567 -6958,CCC(=O)Nc1sc2c(c1C(=O)N(C)C)CCCCC2,0,0.3125885,8290 -6968,CCOC(=O)c1cc2sccc2n1CC(=O)OC,0,0.21751897,12935 -6971,CC(CCc1ccccc1)NC(=O)c1ccco1,0,0.24542153,11293 -6978,NNC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3,0,0.4482794,4509 -6996,O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2cc(Cl)ccc2o1,1,0.8796402,129 -7034,CCCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)COC)cc1[N+](=O)[O-],0,0.47227016,4030 -7054,Cc1ccccc1C(=O)Nc1nncs1,0,0.16421211,16710 -7062,CCN(CC)C(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2OC)CC1,0,0.21425965,13119 -7070,NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.27184016,10004 -7071,CC(C)NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.3111601,8351 -7112,CCCn1nc(CC(=O)OCC)c2ccccc2c1=O,0,0.13466795,18910 -7124,CCOC(=O)c1sc(N(C)C(C)=O)nc1C,0,0.23994344,11580 -7153,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.07631358,22560 -7161,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1,0,0.6650463,1396 -7195,COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1,0,0.39087903,5871 -7197,Cn1c(=O)n(C)c2cc(NC(=O)CCl)ccc21,1,0.59583557,2163 -7231,COCCn1c(-c2ccccc2)cnc1N,0,0.25300395,10899 -7245,CCSc1nnc(C(N)Cc2ccccc2)o1,0,0.19751336,14209 -7312,O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1,0,0.45075822,4465 -7316,NCC/C=C1/c2ccccc2CSc2ccccc21,0,0.6346849,1667 -7340,Cc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2s1,0,0.19570825,14335 -7348,CCN(CC)CC(C)OC(=O)COc1ccc(OC)cc1,0,0.27654013,9809 -7361,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1)C(F)(F)F,0,0.11737575,20225 -7370,Cc1nc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2s1,0,0.41024128,5374 -7401,CCOC(=O)COc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O,0,0.40388593,5544 -7415,CCCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.07858465,22472 -7421,CCCCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.29297686,9086 -7425,CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)C1CCCCC1,0,0.11156785,20608 -7426,Cc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.09022298,21911 -7429,COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1C,1,0.23284099,12001 -7432,CCCCC(=O)c1ccc(O)cc1O,0,0.279209,9679 -7435,CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.18324926,15253 -7445,Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.15303467,17564 -7474,Cc1nc(N(C)C)ncc1C(=O)O,0,0.09422343,21685 -7481,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,0,0.101581454,21220 -7528,S=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.63622487,1652 -7533,Cc1nn(C(C)c2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.22181161,12653 -7538,Cc1ccc(C(=O)NC(C)c2ccccc2)o1,0,0.20976049,13394 -7541,Cc1ccc(NC(=O)Cc2noc3ccccc23)cc1,0,0.21071829,13324 -7542,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc2ccco2)cc1,0,0.5895246,2234 -7558,Cc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1,0,0.5539749,2699 -7567,CCOC(=O)c1c(N=CN(C)C)c(C#N)c2n1CCCC2,0,0.54368824,2876 -7580,O=C(O)CCCNS(=O)(=O)c1ccccc1,0,0.10197381,21188 -7622,CC1CCc2c(sc(NS(=O)(=O)c3ccccc3)c2C(=O)OC(C)C)C1,0,0.38138655,6118 -7630,COC(=O)c1cccc(NC(=O)c2cnoc2C)c1,0,0.16544835,16607 -7638,CC(Nc1ccccc1)c1cc(Cl)ccc1O,0,0.3883238,5929 -7642,Cc1cc(C)n(-c2nc(O)cc(=O)[nH]2)n1,0,0.1558632,17346 -7653,CN=Cc1nc(-c2ccccc2)oc1O,0,0.35591042,6872 -7654,COc1ccc2c(c1)c(=O)cc(-c1ccccc1)n2C,0,0.5369297,2973 -7656,CCOC(=O)c1c(C)[nH]c(C=Nc2ccc(OC)cc2)c1O,0,0.59781104,2138 -7684,Cc1c(Cl)c(C(=O)NC2CCCC2)nn1C,0,0.18167351,15346 -7696,CSc1n[nH]c(NCc2ccc(C)cc2)n1,0,0.18157387,15354 -7699,CCc1nnc2n1N=C(c1ccc(OC)cc1)CS2,0,0.32437885,7852 -7723,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.07338628,22655 -7731,C=CCOc1c(CNc2ccc(S(N)(=O)=O)cc2)cccc1OC,0,0.24951908,11078 -7756,N#C/C(=N\Nc1ccccc1F)C(=N)N1CCCCC1,0,0.13270801,19052 -7772,CCCCN(CCCC)c1cn[nH]c(=O)c1Cl,0,0.2723348,9989 -7775,COCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.45516545,4375 -7790,COc1cc(O)c(C(C)=O)cc1OC,0,0.25520205,10794 -7800,CCCCOC(=O)Nc1ccc(C(C)C)cc1,0,0.32613638,7802 -7812,CCOc1c(Cl)cc(CNCC(C)C)cc1Cl,0,0.48070472,3864 -7828,COC(=O)/C(=C\OCCOc1ccc(Cl)cc1)c1ccccc1,0,0.48128098,3852 -7854,CCCCCCCC(=O)N/N=C(\C)c1cccnc1,0,0.36128074,6715 -7896,Nc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.54130393,2909 -7920,CCCc1cc(C(=O)OC)c(NC(=O)c2cc(C)on2)s1,0,0.53384674,3021 -7944,CC(C)c1[nH]nc2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.41971168,5164 -7971,Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.6546223,1482 -7993,Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C,0,0.516935,3279 -8001,CCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.18684088,14995 -8003,CCn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.56011254,2618 -8004,Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,0,0.46959066,4077 -8009,Cc1nn(Cc2cccc(C(=O)NCC(C)C)c2)c(C)c1Br,0,0.212174,13242 -8025,Cc1ccccc1C(=O)Nc1cccc(C#N)c1,0,0.26824796,10159 -8026,COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.31813,8111 -8045,S=C1NCCc2ccccc2C1c1ccccc1Cl,0,0.5375743,2963 -8061,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,0,0.13400982,18963 -8066,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(CC)c(C#N)c(=O)n12,0,0.4427219,4623 -8071,CN(CCO)C1=CC(=O)CC(C)(C)C1,0,0.14230497,18368 -8079,COC(=O)c1nc2ccccc2s1,0,0.2617252,10471 -8081,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Cl)cc1,0,0.8234258,324 -8087,Cc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1,0,0.42632917,4998 -8094,Cc1cc(C(F)F)nn1CC(=O)NCc1ccccc1F,0,0.085366875,22171 -8100,COc1ccc2c(c1OC)CCC2=O,0,0.3606998,6726 -8104,Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1,0,0.2852578,9412 -8106,CC(C)(C)C(=O)NCCN1CCN(C(=O)C(C)(C)C)CC1,0,0.10460157,21033 -8147,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)cc1,0,0.15745199,17225 -8152,Oc1ccc2ccc3cccc[n+]3c2c1,0,0.37047383,6441 -8155,Cc1cccc(NC(=O)CCSc2nncn2C)c1,0,0.110830314,20655 -8181,COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1,0,0.17991093,15487 -8198,COC(=O)N[C@H](CC(C)=O)c1ccccc1,0,0.13679305,18752 -8210,COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.27660698,9805 -8231,CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.3262278,7800 -8248,CC(C)CC(COCc1cccc(Cl)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.41621807,5238 -8281,Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.756538,697 -8303,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1,0,0.5180111,3264 -8336,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NCCc1ccc(OC)c(OC)c1)C2=O,0,0.6173348,1900 -8348,Cc1ccc(NC(=O)OCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.16039076,17000 -8352,CC[C@H](C)C1NC(=O)[C@H](CC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC(C(N)=O)NC1=O,0,0.1289667,19324 -8354,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(Cl)c3)CC2)cc1,0,0.18685567,14993 -8364,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.4006847,5636 -8395,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.089504056,21956 -8423,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.15072285,17745 -8436,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.1252061,19599 -8458,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.33165622,7638 -8459,O=C(NCc1ccccc1)c1ccc(Br)o1,0,0.19224682,14587 -8463,Cc1c(OCc2ccccc2)cccc1OCc1ccccc1,0,0.74775994,761 -8464,COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.18509136,15125 -8478,O=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.2209585,12712 -8495,NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.11888036,20115 -8499,CC(C)CC(CO)N1CCN(C(=O)c2cccc(Cl)c2)CCC1=O,0,0.19452271,14431 -8502,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.07841689,22481 -8508,COc1cccc(-c2cc(=O)c3cc(NC(C)=O)ccc3[nH]2)c1,1,0.56513315,2550 -8514,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.11156602,20609 -8518,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1,0,0.11566599,20341 -8525,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.044490334,23208 -8562,CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0,0.47199583,4038 -8563,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1,0,0.5259159,3145 -8566,CC(CO)N1CCS(=O)(=O)CC1,0,0.1956719,14336 -8569,O=c1cc2c(nn1Cc1ccc(Cl)cc1)-c1ccccc1CC2,0,0.7289344,899 -8570,COc1ccc(Cc2nc(C(=O)Nc3ccccc3)cs2)cc1,0,0.52439785,3169 -8574,Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1Cl,0,0.6884124,1210 -8596,Cc1nn(C)c(C)c1/C=N/O,0,0.21078184,13321 -8598,CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1,0,0.1840499,15191 -8607,Cc1ccc(CNc2ncnc3cc(Cl)ccc23)o1,0,0.63446563,1670 -8621,O=C(Nc1ccc(Cl)cc1)OCc1cncs1,0,0.30367705,8642 -8635,CC(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18716772,14955 -8638,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1,0,0.5712559,2466 -8656,Cc1ccc(C(C(=O)NC2CCCC2)N2CCCC(C)C2)cc1,0,0.18632677,15039 -8662,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.7478793,760 -8664,N#C/C(=C\c1ccccc1)c1n[nH]c(Cn2cncn2)n1,0,0.5850921,2283 -8671,C=CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.2629699,10419 -8673,O=C1c2ccccc2C(=O)N1OCc1cccc(Cl)c1,0,0.47263065,4020 -8674,Cn1nnnc1SCCNCc1ccc(Cl)cc1,0,0.2507315,11016 -8684,COc1ccc(Cc2nc(C(=O)Nc3ccc(OC)cc3)cs2)cc1,0,0.623898,1808 -8704,CN(C)C(=O)c1snnc1-c1ccccc1,0,0.2586257,10618 -8713,Cn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl,1,0.8831108,114 -8714,CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.70965666,1028 -8720,COC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2Cl)nc1C,0,0.7182576,978 -8722,CN(C)/C=C/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.80327606,413 -8754,Cc1onc(C(=O)/C=C/N(C)C)c1C(=O)Nc1nccs1,0,0.5106928,3372 -8767,CN(NC(=O)C(C)(C)C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.22395529,12523 -8788,COc1cccc(-n2nc(-c3ccnn3-c3ccccc3)c(=O)n(C)c2=O)c1,0,0.23365164,11948 -8816,O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1,0,0.68900734,1203 -8825,O=C(Oc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1,0,0.6006417,2102 -8836,CCN(CC)c1c([N+](=O)[O-])ncn1C,0,0.25820553,10634 -8843,CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.7189692,975 -8860,Cc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23192221,12051 -8861,CC(=O)c1cnc2ncnn2c1C,0,0.21822324,12888 -8874,CCOC(=O)CC1C(C(=O)OCC)ON2OC(C(=O)OC)C(C(=O)OCC)C12,0,0.17743257,15668 -8895,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)cc(Cl)c1,0,0.5225669,3195 -8896,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0,0.29084158,9187 -8917,Cc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.20840168,13496 -8929,COc1ccc(OC/C(N)=N/NC(=O)c2cccnc2Oc2ccccc2)cc1,0,0.3089361,8453 -8944,Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1,0,0.6931315,1163 -8967,Cc1nc2c(Br)cc(Br)cc2cc1O,0,0.7832374,529 -8971,O=C(Nc1cccnc1Cl)c1cccnc1Cl,0,0.19590235,14323 -8975,Cc1cc(N2CC(C(=O)NCc3cccs3)CC2=O)ccc1C(C)C,0,0.16856927,16338 -8976,COC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.15771161,17205 -8997,CCOC(=O)C(NCCCCl)c1ccccc1,0,0.3234855,7893 -9005,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCOCC1,0,0.37558764,6288 -9020,CCC(C)N(NC(C)=O)c1nc(Cl)nc(NC(C)(C)C)n1,0,0.35954872,6774 -9037,Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1,0,0.45805216,4307 -9056,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.5593959,2626 -9058,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccccc2)cc1,0,0.1591276,17097 -9072,O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C=NCCN1CCCCC1,0,0.15426944,17460 -9074,CNCc1ccccc1OCC(=O)Nc1ccccc1,0,0.23226729,12028 -9078,COc1ccc(N=NC2=C(O)CC(C)(C)CC2=O)cc1,0,0.2652939,10307 -9087,CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1,0,0.33369878,7569 -9102,CCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.16624554,16540 -9104,CC(C)Oc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,1,0.44889584,4498 -9111,CCC(=O)NC(Nc1nc(C)cs1)(C(=O)OC)C(F)(F)F,0,0.122060604,19857 -9115,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1nnc(C)s1)C(F)(F)F,0,0.22793342,12274 -9131,CCOC(=O)C1=NNC2C(=O)N(C3CCCCC3)C(=O)C12,0,0.12789631,19397 -9169,Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1,0,0.29024372,9207 -9181,CCOC(=O)c1cc(NC(=O)N(CC)CC)c(C)nc1C,0,0.13166966,19120 -9188,CCOC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.20878951,13457 -9206,Cc1ccc(CNC(=O)c2cnc(-c3ccccn3)nc2C(F)(F)F)cc1,0,0.43918172,4705 -9220,Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1,0,0.55543685,2678 -9254,CC(=O)Nc1ccc(Oc2ncccn2)cc1,0,0.1641604,16714 -9282,CN(C(=O)c1ccco1)c1nc2c(s1)CCCC2,0,0.24646628,11233 -9286,O=C1Nc2ncccc2OC1CCCl,0,0.26813307,10165 -9294,NC(=S)NNc1cccc(Cl)c1,0,0.24081379,11528 -9296,Cc1cccc2c(=O)n3c(nc12)CCCCC3,0,0.34425664,7220 -9305,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc(Cl)cc1,0,0.3963318,5745 -9318,S=C1CCSc2ccc(Cl)cc2N1,0,0.32476407,7839 -9326,Cc1cccc(C(=O)Oc2ccccc2-c2nnco2)c1,0,0.22730403,12321 -9332,O=C1CCCN1c1ccc(Br)cc1,0,0.26060346,10516 -9336,CSc1nc2nc(C(F)(F)F)cc(-c3ccccc3)n2n1,0,0.4824412,3831 -9338,O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccccc1,0,0.46678838,4131 -9341,Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1,0,0.61947536,1875 -9346,COc1cc(Nc2nnc(C)s2)c(Cl)cc1Cl,0,0.6273824,1760 -9349,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1Cl,0,0.32817674,7745 -9365,CC1(c2ccc3noc(-c4ccc(F)cc4)c3c2)OCCO1,0,0.58018523,2351 -9370,c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1,0,0.37427574,6327 -9375,CC(C)CC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.12169112,19888 -9393,Cc1ccc(C(=O)Oc2cc(-c3ccccc3)no2)cc1,0,0.5503926,2766 -9416,C/C(=N/OC(=O)N(C)C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.11172269,20597 -9435,CCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.26783088,10183 -9485,CCOC(=O)c1c(N)n(-c2ccc(N)cc2)c2nc3ccccc3nc12,0,0.93573856,28 -9492,CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1,0,0.6411042,1610 -9500,Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1,0,0.4360307,4767 -9565,CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N,0,0.8380407,274 -9579,CCOCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.38592374,5991 -9585,Cc1cccc2sc(NC(=O)CSc3nc4ccccc4o3)nc12,0,0.8476376,232 -9615,Cc1ccn2cc(CSc3ccccc3N)nc2c1,0,0.49164665,3682 -9627,CCOc1ccc(CNc2ncnc(N)n2)cc1,0,0.217638,12932 -9630,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccco3)CC2)cc1,0,0.10415038,21066 -9634,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(Br)cc2)c(O)c1,1,0.80948335,386 -9639,CCCCCNC(=O)N[C@H](C(=O)O)C(C)C,0,0.13467976,18907 -9640,C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.14603241,18078 -9657,CCOC(=O)Cc1csc(NC(=O)CC(C)(C)C)n1,0,0.092618644,21773 -9664,Cc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.57824147,2383 -9691,Cc1nc(Oc2ccccc2)c2oc3ccccc3c2n1,0,0.7586493,681 -9708,CCOc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1,0,0.8333108,289 -9746,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C,0,0.31874654,8078 -9796,COCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3OC)cc2C1=O,0,0.2209497,12713 -9801,CCCc1nc2ccccc2n1CCOC,0,0.23007229,12169 -9802,CCCCN1C2=C(C(=O)CCC2)C(c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O,0,0.69986916,1101 -9816,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1,0,0.22595952,12402 -9874,O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1,0,0.73915905,827 -9914,CCC(C)NCCOc1ccc(Br)cc1,0,0.16268979,16830 -9920,CC(=O)Nc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.43374875,4825 -9934,Cc1ccc(S(=O)(=O)c2nc(NCCN(C)C)sc2Cl)cc1,0,0.41157272,5338 -9950,Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.40294456,5569 -9960,O=c1oc(-c2ccccc2F)nc2c1cnn2-c1ccccc1,0,0.54142576,2904 -9972,CCOc1ccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)cc1,0,0.34223878,7292 -9981,COc1ccccc1C(=O)Oc1ccc(C(C)C)cc1,0,0.44901213,4495 -9986,Cc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCCS3)cc1,0,0.56605625,2535 -10002,CS(=O)(=O)Nc1ccc(C(=O)NCCSC2CCCCC2)cc1,0,0.1451483,18166 -10006,CCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.16688251,16493 -10013,COC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,0,0.5019676,3522 -10015,CC(C)CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1,1,0.83799416,275 -10060,N/C(=N\OS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccncc1,0,0.303976,8635 -10078,CCOc1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.1888625,14839 -10082,COC(=O)/C(=C/Nc1cccc2ccccc12)[N+](=O)[O-],0,0.33253157,7614 -10133,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccccc1,0,0.3667244,6542 -10147,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1,0,0.20020284,14037 -10151,c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.32384697,7867 -10178,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.27917916,9682 -10242,CC(=O)NC(SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl,0,0.3874409,5953 -10279,CN(C)CCCC(=O)c1ccc2c(c1)OCO2,0,0.19971289,14074 -10291,COc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1,0,0.14595437,18083 -10294,CSc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2736619,9939 -10308,Cn1c(=N)n(CC(O)c2ccccc2)c2ccccc21,0,0.41081825,5362 -10316,COc1ccc(C2CC(=O)c3sc(NC(C)=O)nc3C2)cc1,0,0.4310061,4875 -10329,COc1ccccc1CC(=O)Nc1ccccc1O,0,0.25071815,11017 -10351,Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c1,1,0.3152699,8211 -10390,O=C(C1CCCN(Cc2ccccc2C(F)(F)F)C1)N1CCCCC1,0,0.19543988,14354 -10423,O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1O,1,0.7993261,437 -10425,CSc1nc(C)cc(SCC(=O)Nc2ccccc2)n1,0,0.20563382,13687 -10434,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.15384364,17492 -10439,CCOC(=O)Cc1c(C)nc2c(C#N)c[nH]n2c1=O,0,0.28266984,9515 -10442,C[N+](C)(C)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.22769599,12285 -10443,C=CCNC(=S)NNC(=O)C(CCCC)CC(C)O,0,0.20120387,13969 -10445,COc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.6412532,1608 -10471,COc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1,0,0.5824016,2323 -10486,CCn1c(=O)c2c3c(sc2n2cnnc12)CCC3,0,0.2867618,9338 -10519,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC,0,0.09883558,21407 -10541,COc1ccc(S(=O)(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1,0,0.2346059,11897 -10542,CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.23475422,11890 -10546,O=C(NCCCO)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.3243223,7855 -10566,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(Cl)c3C)c2)CC1,0,0.19915585,14112 -10579,COC(=O)CNC(=O)c1ccccc1F,0,0.10291201,21131 -10586,Fc1ccc(CN2CCCCCCC2)cc1,0,0.27384707,9927 -10592,CC(=O)Nc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)n2C)cc1,0,0.5530157,2718 -10596,Cc1ccc(CNC(=O)CSc2nnnn2C)cc1,0,0.121632695,19895 -10634,CCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)C(C)C,0,0.21748024,12938 -10647,N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1CCCc3cccc2c31,0,0.18794934,14909 -10654,c1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.5108438,3370 -10659,CCOC(=O)C1CCCN(c2c(NCCN3CCCCC3CC)c(=O)c2=O)C1,0,0.11837712,20151 -10665,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1,0,0.120794415,19962 -10667,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3cccs3)CC2)c(C)o1,0,0.2997118,8804 -10679,CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.64142996,1607 -10681,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2C1=O,0,0.20308268,13835 -10688,COCCOCCn1cnc2ccccc21,0,0.21986654,12777 -10717,COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(C)=O)n2)cc1,1,0.73220754,876 -10735,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1,0,0.30465487,8613 -10743,Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2cccs2)cc1,0,0.24272767,11424 -10746,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.36373213,6639 -10764,COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.41437253,5275 -10773,CN(C)CCNC(=O)COc1ccc(Cl)cc1Cl,0,0.08833891,22019 -10775,COc1ccc(C2CC(=O)C=C(O)C2)cc1,0,0.29605907,8969 -10782,Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1,0,0.44278488,4621 -10803,COc1cc(C)nc2nc(SCc3ccccc3)nn12,0,0.1322628,19082 -10815,CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,1,0.5958456,2162 -10825,COc1ccc(CNC(=S)Nc2ccccc2C)cc1,0,0.4232057,5079 -10829,Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1,0,0.50319326,3489 -10841,CCN(CC)CCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,0,0.769947,595 -10845,CC(=O)c1cccc(NC(=O)c2onc(C)c2Cl)c1,0,0.25924495,10587 -10866,CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC,0,0.44667354,4542 -10872,Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21,0,0.23007931,12168 -10879,CC(C)N1CC2(c3ccccc3)CN(C(C)C)CC(c3ccccc3)(C1)C2=O,0,0.38829404,5930 -10880,COc1ccc(C2=NOC(C(=O)NCc3ccco3)C2)cc1,1,0.62395316,1807 -10881,N/C(=N\OC(=O)c1ccco1)c1cccc(Br)c1,0,0.27001676,10077 -10889,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)o1,0,0.10894827,20793 -10908,COC(=O)c1ccc(N)cc1O,0,0.22419521,12510 -10913,CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1,0,0.58538866,2280 -10917,COc1ccc(C(=O)/C(=C/c2cccs2)c2nc3ccccc3o2)cc1,0,0.82081693,339 -10922,COc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.12153432,19904 -10930,CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C,0,0.15868098,17133 -10934,CC(C)C(=O)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.27166745,10010 -10936,Cc1ccc(C(=O)NCc2ccco2)cc1Br,0,0.20871292,13463 -10937,COc1ccc(NC(=O)CCCCCN2C(=O)CCC2=O)cc1Cl,0,0.17577687,15791 -10954,CCOc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1,0,0.42019954,5153 -10959,Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1,0,0.7558253,698 -10987,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCc1cccnc1,0,0.10487286,21020 -10998,CCSc1nnc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)s1,0,0.23405787,11926 -11013,COc1cccc(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)c1,0,0.1571216,17246 -11030,CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.47646415,3952 -11036,C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1,0,0.4049709,5514 -11041,C=CCn1c(O)c(N=NC(=S)Nc2cccc(C)c2)c2ccccc21,0,0.6748224,1329 -11059,CCCCCCNC(=O)CSc1nccn1Cc1ccccc1,0,0.13655153,18764 -11081,O=C1C=C(NCc2ccc(Cl)cc2Cl)C2(CCCCC2)O1,1,0.4913112,3686 -11087,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1,0,0.15414806,17468 -11102,CCOCCCNC(=O)C(NC(=O)c1cnccn1)c1ccc(C)cc1,0,0.13163666,19123 -11117,CC(C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)N1CCOCC1,0,0.20498683,13723 -11130,CCn1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1,0,0.19733055,14222 -11137,CC(=Nc1ccccc1)C1=C(O)CSC1=O,0,0.30274048,8677 -11138,CCCNc1cc(C)oc(=O)c1C(=O)CCC,0,0.22187263,12650 -11142,CCOC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.3148334,8221 -11146,Cc1cc(-c2ccccc2)nc(Oc2cccc(C(F)(F)F)c2)c1S(C)(=O)=O,0,0.7999212,430 -11159,O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1,0,0.14662717,18040 -11188,Cc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc1,0,0.2617517,10470 -11208,C=CCn1c(SCC)nc(O)cc1=O,0,0.2207148,12728 -11255,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1Cl,0,0.17934962,15526 -11268,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)o1,0,0.529295,3095 -11309,Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1,0,0.8529248,210 -11312,COc1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.66023636,1434 -11330,[O-]C1=N/[N+](=C/c2ccc(Cl)c(Cl)c2)CC1,0,0.5597737,2622 -11339,Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1,0,0.2002184,14035 -11363,Cc1ccc(Cl)cc1NC(=O)CSC(N)=O,0,0.14492765,18177 -11374,Cc1ccccc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.41720125,5220 -11379,C(/C=C/c1ccco1)=N/N1CCN(c2ccccc2)CC1,0,0.44933754,4486 -11398,COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,0,0.48860168,3734 -11445,Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CCCO2)c1C(=O)OC(C)C,1,0.285343,9405 -11449,CCCN(CCC)CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.16156101,16910 -11465,COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.0931937,21745 -11466,Cc1ccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)cc1,0,0.61412287,1929 -11468,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1,0,0.1700912,16223 -11485,CCOC(=O)CSc1cc(=O)n(CC)c2ccccc12,0,0.39013386,5887 -11515,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.2964168,8951 -11520,CCCCN(C)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.097569846,21469 -11535,N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N,0,0.88892704,99 -11560,Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2,0,0.5842381,2300 -11579,CCCN(CCC)CCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.13221925,19086 -11609,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1535025,17520 -11617,CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1,0,0.42627496,4999 -11632,Cc1cccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(C)(=O)=O)c1C,0,0.3099629,8411 -11643,COc1cc2c(cc1OC)C(CC#N)=NC(C)(C)C2,0,0.46488252,4172 -11666,CCOC(=O)c1nnn(-c2nonc2N)c1COc1c(C=O)cccc1OC,0,0.4723044,4029 -11675,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2)c1F,0,0.36915317,6471 -11676,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.09348153,21730 -11706,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.20789133,13533 -11726,Cc1noc(C)c1C(=O)N1CC(C)OC(C)C1,0,0.14706504,18006 -11740,Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(C(C)C)c1=O,0,0.26779273,10186 -11745,COC(=O)c1ccc(CON2C(=O)c3ccccc3C2=O)cc1,0,0.27055234,10055 -11798,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)NN)=NOC45)C3C2=O)cc1OC,0,0.115148894,20377 -11799,COc1ccc(C2=C(Sc3ccc(F)cc3)c3ccc(OC)cc3S2=O)cc1,0,0.8777108,135 -11809,COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC,0,0.2687087,10136 -11819,CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1,0,0.52702135,3132 -11839,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1Cl,0,0.44807026,4518 -11840,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccc(Cl)cc1,0,0.8505332,217 -11857,COc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c1,0,0.18324016,15254 -11860,Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1,0,0.21722297,12952 -11869,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.17229639,16048 -11888,CN(C)CCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,0,0.2369802,11758 -11890,CCC(=O)N1C(C(=O)NCc2ccc(OC)cc2)CSC1c1ccc(OC)cc1,0,0.1677345,16410 -11899,Cc1ccc(C(=O)c2ccccc2C(=O)O)s1,0,0.14097345,18464 -11933,COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O,0,0.29051608,9192 -11950,COc1ccccc1-c1nn2c(=O)cc(C)nc2s1,0,0.44962254,4482 -11962,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1cccs1,0,0.22104894,12704 -11981,NS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.3278983,7755 -11991,COc1cc(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc(OC)c1OC,0,0.6675687,1382 -11992,O=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cn1,0,0.63037604,1731 -12001,Cc1cc(C(=O)Nc2c(C)cccc2C)n(-c2ccccc2)n1,0,0.37500158,6310 -12018,COC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F,0,0.36854216,6489 -12031,COc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.16944838,16271 -12037,CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2)N=C1C,0,0.58830374,2250 -12048,CCCN1CCCc2ccccc21,0,0.2526581,10920 -12075,CCCCCn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.39655077,5740 -12080,COCCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.16517362,16635 -12097,CCC(C)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.09742949,21480 -12098,CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.15854298,17148 -12105,COc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)cc2N)cc1OC,0,0.47057852,4056 -12110,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.4099124,5381 -12116,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1,0,0.12189704,19867 -12123,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12,0,0.28005776,9640 -12127,Cc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.31617218,8174 -12137,Cc1ccc(NC(=O)c2cccs2)cc1,0,0.28220335,9534 -12140,O=C1C(C=Nc2ccccc2)=C(O)c2ccccc21,0,0.6342302,1674 -12151,CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1,0,0.3798322,6166 -12156,Cc1ccc(O)c(-c2cc(C(F)(F)F)[nH]n2)c1,0,0.49208277,3672 -12166,CC(=O)Nc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,0,0.26909256,10121 -12200,O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,0,0.2909086,9185 -12209,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C,0,0.1675176,16436 -12217,Clc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.5767817,2395 -12241,Cc1ccccc1NC1(C#N)C(=O)Nc2ccccc21,0,0.45281804,4426 -12242,CCN(CC)C(=O)C1CCCN(Cc2ccccc2)C1,0,0.13353936,18992 -12243,COc1cccc(CN2CCSCC2)c1,0,0.21279788,13201 -12259,Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)c(C)c1,0,0.40332046,5561 -12269,CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.45711744,4330 -12304,CS(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.14620513,18063 -12328,CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.33603263,7487 -12332,NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(F)cc2)CC1,0,0.25670716,10717 -12345,COc1cc(=O)n(C)c2ccccc12,0,0.2574985,10673 -12364,Cc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,0,0.24172607,11472 -12367,O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1,0,0.7060488,1059 -12384,O=C(CCN1C(=O)c2ccccc2C1=O)N(CCO)Cc1ccccc1,0,0.21852039,12858 -12414,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2c2ccc(N(C)C)cc2)cc1,0,0.3362087,7480 -12420,COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.35974255,6767 -12425,C(=N/n1cnnc1)\c1cccs1,0,0.17931676,15529 -12437,COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.140478,18490 -12438,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.226021,12393 -12488,C/C(Nc1ccccc1)=C(/C#N)C(N)=O,0,0.2079931,13524 -12512,OCC1CCCN(C(=S)NCCc2ccccc2)C1,0,0.15327561,17542 -12514,Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(C(N)=O)CC3)c2n1,0,0.062702656,22927 -12515,Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccccc3Cl)c2n1,0,0.38847294,5927 -12526,CC(C)(C)C(=O)N1CCCC1C(=O)O,0,0.1592096,17090 -12532,O=C(O)C1CCCCC1C(=O)Nc1cccc(Cl)c1Cl,0,0.21030912,13352 -12562,C#CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.1476397,17961 -12577,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.12177658,19882 -12623,CCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.40019625,5648 -12661,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1F,0,0.20276114,13862 -12662,O=c1c(-c2ccnn2-c2ccccc2F)cnc2n1CCS2,0,0.39414468,5801 -12663,Cc1cc(=O)n2nc(-c3ccc(C(F)(F)F)cc3)sc2n1,0,0.4182144,5194 -12669,CCOCN(C(=O)Cn1c(COC)nc2ccccc21)c1c(C)cccc1CC,0,0.3321723,7624 -12680,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1,0,0.62438595,1801 -12687,COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC,0,0.55956906,2624 -12722,COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1,0,0.24803978,11159 -12725,CCC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.19747242,14212 -12770,Cc1ccc(Cn2cnc3ccccc32)cc1,0,0.4337017,4827 -12780,COc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.2915456,9145 -12790,CSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.28635734,9360 -12810,COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.3011742,8740 -12811,COc1ccc(CNC(C)(C)C)cc1Cl,0,0.3236317,7881 -12853,Cc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1,0,0.23828644,11688 -12878,COc1ccc(-c2nnn(CC#N)n2)cc1OC,0,0.22181047,12655 -12896,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCC(C(N)=O)CC1,0,0.08653568,22111 -12916,COc1ccc(Br)cc1C(=O)Nc1cc(C)cc(C)c1,0,0.52722025,3128 -12924,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.16073701,16969 -12942,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.419265,5170 -12947,COc1ccccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.23638138,11798 -12956,CCC(C)NC(=O)Nc1ccccc1C,0,0.08326269,22278 -12958,CC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1,0,0.44718608,4533 -12974,O=C(CCOc1ccccc1)Nc1ccccc1,0,0.27152318,10020 -12985,CCCOC(=O)/C(C)=N\NC(=O)c1ccco1,0,0.15860663,17143 -13072,Cc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.09081189,21880 -13081,COC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.2424701,11440 -13110,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.112787,20530 -13128,CCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.22427672,12506 -13131,CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1cc(Cl)ccc1S2,0,0.513597,3332 -13150,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.3761933,6266 -13160,COc1ccccc1NC(=S)NCCc1ccccc1,0,0.2924267,9098 -13172,CSc1nnc(-c2cccc(C)c2)n1N,0,0.15869668,17131 -13200,CC1=CCC2C(=O)N(c3ccc(C)cc3)C(=O)C2C1,0,0.26735628,10206 -13201,CC(=O)Nc1ccc2ccccc2c1,0,0.25586417,10767 -13205,C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2,1,0.32953647,7702 -13216,CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21,0,0.5519866,2741 -13256,NC(=O)c1ccccc1OCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.1605255,16983 -13285,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.44499037,4587 -13295,CC(=O)c1ccc(OCCN2CCOCC2)cc1,0,0.20533891,13707 -13299,CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S,0,0.39050987,5877 -13303,CC(NC(=O)C1CCCO1)c1ccccc1,0,0.2100547,13364 -13351,Cc1occc1C(=O)Nc1ccc(Br)cc1F,0,0.3020107,8698 -13376,CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.6072441,2029 -13396,Cc1[nH]c2ccccc2c1C1(O)C(=O)N(C(C)C)c2ccccc21,0,0.6356102,1659 -13399,Cc1c(=O)n(OCc2cccc(F)c2)c2ccccc2[n+]1[O-],0,0.5270056,3133 -13434,Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1,0,0.5554336,2679 -13435,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.42797628,4960 -13441,CCOCCOCCC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1,0,0.14206299,18386 -13443,CCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O,0,0.1366071,18762 -13464,CCC(C)c1c(O)nc(SCC(=O)Nc2ccccc2)[nH]c1=O,0,0.17007828,16225 -13476,Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C,0,0.38780943,5943 -13487,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.6496572,1525 -13493,CC(C)Cc1cc(C(=O)NCc2cccnc2)no1,0,0.14511947,18167 -13510,COc1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.4919273,3676 -13514,CCCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.14735258,17980 -13523,CCN1C(=O)CSc2ccc(C(=O)NCc3ccc(OC)cc3)cc21,0,0.16525185,16628 -13534,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1C,0,0.17524803,15830 -13541,CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.162334,16851 -13552,CCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.65972096,1438 -13600,CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,1,0.66712236,1384 -13612,Cn1c(=NC(=O)CCl)sc2ccccc21,1,0.67881674,1288 -13654,O=C1NCCCN1Cc1ccc(F)cc1,0,0.16290571,16813 -13663,CCn1ncc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)c1C,0,0.3736251,6340 -13673,Cc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.25327674,10884 -13676,CCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(C)cc1,0,0.16861014,16335 -13695,COC(=O)c1cn(NC(=O)c2ccc(F)cc2)c(=O)c2ccccc12,0,0.27881315,9702 -13730,CC(C)OC(=O)c1cccc(C(=O)Oc2ccccc2)n1,0,0.25004598,11050 -13762,Cc1cccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)c1,0,0.57010156,2485 -13780,CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.41198492,5330 -13783,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCC1CCCO1,0,0.1014845,21231 -13821,CC(C)CCNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.176738,15706 -13826,Cc1cccc(NC(=O)C2NC(=O)CC2c2ccccc2)c1C,0,0.23396444,11933 -13833,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C,0,0.117049865,20259 -13841,CCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C)C1,0,0.3681908,6501 -13856,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.22073857,12725 -13870,Cc1ccc(Cl)cc1N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.55723506,2652 -13872,Cc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.1212131,19928 -13886,Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1C,1,0.9081788,66 -13906,COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1OC,0,0.32102278,7995 -13913,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1Cl,0,0.16006027,17020 -13923,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccco1,0,0.2946024,9036 -13933,CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.28490502,9423 -13934,Cc1cc(C(=O)NN)c2cc(Br)ccc2n1,0,0.41661218,5230 -13963,COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.16459204,16686 -13966,COc1ccc(CCNS(=O)(=O)c2cccc(C)c2)cc1OC,0,0.16411117,16719 -13969,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.17112054,16153 -13976,COCC(O)CSc1nc(C)[nH]c1[N+](=O)[O-],0,0.18923481,14815 -13977,O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,0,0.20425785,13760 -13980,Cc1ccc(Nc2cc(-n3cccn3)ncn2)c(C)c1,0,0.39775273,5712 -13982,COc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.5034759,3485 -13983,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.4867559,3762 -14000,CCCOc1ccc(C(=O)NCCO)cc1,0,0.17951424,15511 -14005,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1,0,0.5052004,3453 -14008,CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,0,0.76612866,625 -14020,CCOc1ccc(Cc2nnc(SCC(N)=O)n2C)cc1,0,0.14034057,18509 -14048,CN(CCC(=O)Nc1ccc(Br)cc1)Cc1ccccc1,0,0.31505734,8215 -14082,Cc1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.3432239,7258 -14107,CN(C)c1nc(C(N)=O)nc(N2CCOCC2)n1,0,0.18136945,15366 -14119,C/C(=C\c1ccccc1)C(=O)Nc1cc(C)on1,0,0.39504293,5777 -14124,CCOC(=O)/C(=N\NC(=O)c1ccccc1)c1ccccc1,0,0.28815207,9298 -14135,O=C(N/N=C/C=C/c1ccccc1)c1ccc(Br)cc1,0,0.5307961,3074 -14141,Cc1cc(C)c(NC(=O)C2CCCCN2C)c(C)c1,0,0.20057961,14012 -14148,CSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1,0,0.5700899,2486 -14165,CC1CCc2cc(F)ccc2N1C(=O)c1cnc2sccn2c1=O,0,0.4533135,4413 -14166,Cc1cccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)c1,0,0.67953,1280 -14172,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,1,0.2850555,9419 -14188,Cc1csc2ncc(C(=O)NCCc3ccccc3)c(=O)n12,0,0.18065411,15430 -14227,CN(C)CCNCc1ccc(OC2CCCC2)cc1,0,0.2767023,9803 -14234,Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.46723133,4126 -14239,CCOc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1,0,0.34003887,7359 -14260,COC(=O)CCN(C(=O)c1cccc(OC(C)=O)c1)c1ccccn1,0,0.14386925,18254 -14271,O=CN1CCN(C(=O)c2ccccc2Cl)CC1,0,0.2272959,12322 -14288,Nc1c(N)c2ccccc2oc1=O,0,0.3855219,6003 -14311,O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F,0,0.73946774,826 -14320,CCOC(=O)c1oc2cccc(O)c2c1C,0,0.42376333,5067 -14330,Oc1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1,0,0.8772403,136 -14334,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1,0,0.34903744,7070 -14351,COCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.08012922,22407 -14353,CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.20269154,13866 -14354,CC(C)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.17490269,15850 -14363,O=C1c2ccccc2NC(c2ccc(O)cc2)N1Cc1ccco1,0,0.5558565,2670 -14364,NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19707063,14243 -14375,O=C(O)CSCc1ccc(C(=O)O)o1,0,0.12182819,19875 -14380,O=C(O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.22847885,12250 -14406,CCOc1ccc(S(=O)(=O)NCCOC)cc1C,0,0.22685646,12340 -14409,CCCOc1ccc(N2C(=O)CC(N(C(=O)c3ccco3)c3ccc(OCCC)cc3)C2=O)cc1,0,0.31567046,8192 -14414,Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1,0,0.3454297,7190 -14426,COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC,0,0.36680532,6540 -14428,CCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1,0,0.46026084,4261 -14435,COc1ccc(-n2cnc3ccccc32)cc1,0,0.46277314,4214 -14470,O=C(Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.2345783,11900 -14498,CCOC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.2619248,10460 -14527,COc1ccc(CNC(=S)Nc2cccc(C)c2C)cc1,0,0.51610965,3286 -14528,C=CCNc1nnc(-c2ccncc2)s1,0,0.1689209,16313 -14550,Cc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.45018864,4471 -14564,CCOC(=O)C(C)(CC)NC(=O)CSP(=S)(OCC)OCC,0,0.19436926,14437 -14581,Cc1ccccc1NC(=S)NCc1cccs1,0,0.25522727,10793 -14583,CCCCOC(=O)Nc1nc2ccccc2s1,0,0.26784056,10181 -14631,Cc1nc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)sc1C,0,0.3330542,7594 -14632,CCc1cc(OCCCSc2nc(C)cc(=O)[nH]2)ccc1Cl,0,0.3963004,5747 -14633,CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13308132,19029 -14638,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)n1,0,0.12740229,19439 -14658,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1,0,0.3234283,7896 -14689,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1,0,0.16589709,16573 -14690,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ncn1,0,0.16617201,16549 -14704,CCCNc1c(N)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.164398,16694 -14715,Cc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1,0,0.6484403,1536 -14722,COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC,1,0.83717984,280 -14723,COc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1,0,0.58456105,2293 -14728,CC(C)C(=O)Nc1cccc(C(=O)N2CCCCC2C)c1,0,0.15000543,17791 -14736,CCN=C1SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC,0,0.074889526,22612 -14737,NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1,0,0.40704215,5463 -14769,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.21648906,13001 -14790,CCCCCOC(=O)Nc1nnc(CCCCC)s1,0,0.13399072,18964 -14841,CCOc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24099591,11520 -14867,C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.14787002,17940 -14870,Cc1cc(=O)[nH]c(SCCCOc2ccc(F)cc2)n1,0,0.27944216,9666 -14880,O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1,0,0.17919058,15543 -14933,Cc1c(C=O)c(C=O)c(C)n1Cc1ccccc1,1,0.6956568,1140 -14944,CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.24642666,11236 -14950,COc1ccccc1N1CCN(C2CCCC(C)C2)CC1,0,0.26508495,10317 -14956,CCC1CCCCN1Cc1ccc(OC)c(C)c1,0,0.34007525,7358 -14958,COc1ccc(CN(C)C2CCCCC2)c(C)c1C,0,0.322781,7920 -14965,C=C(C)C1CC=C(CN2CCC(O)CC2)CC1,0,0.31993595,8036 -14979,CC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1,0,0.22563003,12423 -14985,CCOc1ccccc1NC(=O)/C=C/C(N)=O,0,0.5824603,2322 -14987,COc1cc(OC)c(CN2CCCCCCC2)cc1Br,0,0.41284215,5307 -15014,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.55320305,2714 -15027,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(O)cc1,1,0.8586633,192 -15044,Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1,0,0.42753035,4971 -15054,COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2ccccc2OC)c1,0,0.43792388,4728 -15072,CCCCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.1427293,18347 -15081,CCOC(=O)C1CCCN(c2c(Nc3ccc(OCC)cc3)c(=O)c2=O)C1,0,0.17994356,15481 -15087,CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCC(C)C)c1C,0,0.19718522,14235 -15104,CCN(CC)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.13404302,18960 -15112,COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.785118,524 -15125,Cc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,0,0.10536652,20995 -15126,CN(C)C(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.05475897,23098 -15127,Cn1nc(CC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,0,0.14109862,18458 -15149,CCCN(CCC)C(=O)CC(c1ccccc1)c1ccc(C)cc1O,0,0.43507627,4789 -15160,COc1ccc(CN2CC(C(=O)NCCc3ccc(C)cc3)CC2=O)cc1,0,0.19063635,14703 -15164,CCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.115204826,20375 -15174,CCn1c(=O)n(CC)c2cc(S(N)(=O)=O)ccc21,0,0.23328595,11966 -15180,Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1,0,0.8597925,186 -15184,Cc1ccc(NCc2ccccc2O)cc1,0,0.45808178,4306 -15193,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(F)cc4)c3C2=O)CC1,0,0.16484733,16659 -15226,CCc1c(C(=O)Nc2cc(C)cc(C)c2)[nH]c(C)c1C(C)=O,0,0.48781857,3743 -15230,COc1ccccc1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C,0,0.3687279,6484 -15238,Cc1ccc(C)c(NC(=O)c2cc3ccccn3n2)c1,0,0.35978627,6765 -15255,O=C1c2ccsc2SCCN1Cc1cccc(Cl)c1,0,0.36343306,6654 -15293,CCCCN(CCCC)CCNC(=O)CNC(=O)c1cccs1,0,0.1122888,20561 -15302,CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1,0,0.23394878,11935 -15318,CC(=O)N1CCCc2ccccc21,0,0.20086129,13988 -15337,CC(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.28022715,9631 -15349,CCn1cc(SCC(=O)N2CCOCC2)c2ccccc21,0,0.117241725,20239 -15384,COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1,0,0.7589058,679 -15402,O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,1,0.22083862,12719 -15416,Cc1ccc(Cn2c(C(=O)O)cc3sccc32)cc1,0,0.3039773,8634 -15424,CC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.25346568,10875 -15450,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.14025332,18518 -15456,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.12527162,19594 -15501,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,1,0.2478059,11172 -15507,Cc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1,0,0.39761916,5717 -15513,Cc1ccc2nc(-c3ccccc3O)c(Nc3ccc4c(c3)OCCO4)n2c1,0,0.89059514,98 -15516,O=S(=O)(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1,1,0.73040205,887 -15532,COc1ccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.15702625,17253 -15541,Cc1ccc(S(=O)(=O)/N=C(\Nc2cc(C)on2)c2ccc(Cl)cc2)cc1,0,0.369178,6470 -15595,Cc1cccc(-c2oc(C)c(C)[n+]2[O-])c1,0,0.44021097,4678 -15605,CCCN(CCC)C(=O)CSc1ncccc1C(=O)O,0,0.08463869,22209 -15619,CCN(c1cccc(C)c1)S(=O)(=O)c1cnc[nH]1,1,0.26376072,10383 -15629,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.07154942,22713 -15631,O=C(Nc1ccc2c(c1)OCCO2)C(c1ccc(F)cc1)N1CCCCC1,0,0.43542513,4781 -15639,COc1cc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC,0,0.43262395,4847 -15643,CCOc1ccccc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.104610145,21032 -15659,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.2021787,13911 -15706,Clc1ccc(OCc2nc(-c3ccc(Br)o3)no2)cc1,0,0.4372831,4738 -15720,COc1ccc2c(c1)CCc1sc(NC(=O)c3ccco3)nc1-2,0,0.79879045,439 -15736,CCc1ccc(NC(=O)CCn2ccnc2C)cc1,0,0.13430248,18934 -15739,Cc1ccccc1N(C)C(=O)c1coc(=O)c2ccccc12,0,0.4220743,5114 -15777,CCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.17737255,15670 -15792,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.3300176,7686 -15820,COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1,0,0.35379726,6933 -15833,CC(=O)Nc1nonc1NC(=O)c1ccc(F)cc1,0,0.16378067,16743 -15845,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1,0,0.29183966,9133 -15847,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.1970952,14241 -15889,CCOC(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.12394055,19694 -15895,CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1,0,0.17585787,15785 -15901,Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1,0,0.31288418,8279 -15905,Cc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1C,0,0.3206043,8016 -15915,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)N=C1C,0,0.79777473,445 -15919,COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1,0,0.16503829,16645 -15938,CC(C)Cc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.12314275,19760 -15943,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.11431953,20432 -15951,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2C)c1,0,0.13954777,18558 -15985,COc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,0,0.39797613,5708 -15989,CCN(Cc1ccccc1)C(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.38335046,6058 -16010,COC(=O)c1cc2sc(Cl)cc2n1Cc1nc(-c2ccccc2)oc1C,0,0.72969216,893 -16016,O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.16542107,16610 -16028,O=C(Cc1ccccc1)N1CCc2ccccc21,0,0.26025698,10537 -16044,CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.3098821,8418 -16084,CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.2081147,13513 -16114,Cc1cccc(CCNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)c1,0,0.15974884,17046 -16137,COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)O)c1,0,0.15334052,17535 -16165,CCOc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.18902476,14828 -16175,CCCOc1ccc(C(=O)NC(C)C(=O)O)cc1,0,0.17682189,15702 -16184,CCN(CC)CCCn1c(=S)[nH]c2ncccc2c1=O,0,0.13663465,18758 -16188,CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.44923595,4489 -16208,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccccc1,0,0.27927986,9673 -16211,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.28065193,9595 -16216,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.2119918,13250 -16245,CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,1,0.8119216,375 -16263,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(C(=O)OC)nn32)ccc1OC,0,0.15194911,17651 -16290,Cc1ccc(C)c(N2CCN(C(=O)CNS(=O)(=O)c3cccs3)CC2)c1,0,0.21190995,13255 -16291,COc1ccc(CCNC(=O)CNS(=O)(=O)c2cccs2)cc1OC,0,0.075978056,22574 -16309,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)CC)c(=O)c2=O)CC1,0,0.09805286,21448 -16310,CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(C)cc1,0,0.2501567,11044 -16332,O=C(CC1C(=O)N(c2ccccc2)C(=O)N1C1CCCCC1)Nc1ccccc1,0,0.13463765,18912 -16338,CCOC(=O)/C(C(N)=NCCCO)=C(/O)c1ccccc1,0,0.13397095,18966 -16368,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1,0,0.16984925,16239 -16384,CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.09233536,21788 -16411,CCOC(=O)C(CCCOc1cccc(CC)c1)C(=O)OCC,0,0.19497184,14390 -16429,CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1,0,0.693018,1164 -16435,CCOc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.44612065,4559 -16439,CCOC(=O)c1sc(NC(=O)CN(CC)CC)c(C(=O)OCC)c1C,0,0.19139312,14645 -16457,COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(OC(C)=O)c([N+](=O)[O-])c1,1,0.84999204,218 -16478,CN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl,0,0.51415825,3317 -16494,Cc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1,0,0.5480536,2798 -16498,CC1(C)NC(=O)N(CCCOc2ccccc2Br)C1=O,0,0.22511466,12456 -16507,CC1=C(C)CC(C(=O)c2ccc(C)cc2)C(C(=O)O)C1,0,0.25215772,10953 -16512,CS(=O)(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.27477124,9880 -16537,Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1C,0,0.36264122,6678 -16541,Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)nc2c1,0,0.21511899,13063 -16555,COc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,0,0.36123085,6717 -16565,CN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.13818152,18661 -16568,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1,0,0.7736559,580 -16576,Cc1cccc(C)c1NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.701963,1083 -16587,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCO)cc2)cc1,0,0.11813548,20171 -16590,O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCO,0,0.12241071,19827 -16599,O=C(O)c1ccccc1-c1cc(=O)c2cc(Cl)ccc2o1,0,0.50166476,3529 -16601,CCc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1,0,0.10114817,21260 -16618,N#Cc1cc2c(nc1SCC(N)=O)CCCCC2,0,0.3900113,5888 -16624,CCOc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.6027333,2080 -16648,CCOc1cc(Br)c(C(=O)O)cc1OC,0,0.12738979,19441 -16675,C=CCNC(=O)c1cc(Cl)ccc1Cl,0,0.13532597,18866 -16677,Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C,0,0.29558563,8988 -16689,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1,0,0.11793366,20186 -16702,O=C(CN1CCCCC1)N1c2ccccc2CCc2ccccc21,0,0.40175927,5601 -16722,O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccs1,0,0.6179102,1895 -16734,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1,0,0.5742996,2428 -16748,Cc1nc(CC(=O)c2ccc(O)cc2O)cs1,0,0.16539596,16614 -16755,CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1,0,0.27890086,9699 -16768,Cc1ccc(C(=O)c2coc3ccc(O)c(Cl)c23)cc1,0,0.763546,641 -16794,CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1,0,0.6343279,1673 -16795,CCn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.4407908,4663 -16833,Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.43644494,4757 -16836,CCCCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2537747,10859 -16854,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1,0,0.5403795,2923 -16899,C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1,0,0.5661888,2533 -16900,O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1,0,0.3865576,5975 -16904,COc1cccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1,0,0.45206624,4443 -16915,CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N,1,0.8447536,246 -16922,CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.51748544,3271 -16931,CN(C)c1nc(N(C)C)nc(N2CCCCC2)n1,0,0.29913005,8842 -16942,NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.558288,2640 -16948,COc1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.16433305,16698 -16949,c1ccc(CCc2nc(-c3ccccc3)no2)cc1,0,0.29102185,9182 -16953,CCC(C)OC(=O)C(C)Oc1ccc(-c2ccccc2)cc1,0,0.61203384,1958 -16957,O=C(Nc1cccc(F)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1704663,16201 -16958,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.4754471,3967 -16963,O=C(NCCO)c1cccc(Cl)c1,0,0.16526851,16627 -17005,C=CCOc1c(Cl)cc(CNCCC)cc1Cl,0,0.4215289,5125 -17017,COc1ccc(NC(=S)NCCc2ccccc2OC)c(OC)c1,0,0.2625843,10432 -17035,CCc1ccc(OCC(O)CNC(C)(C)C)cc1,0,0.2600933,10542 -17037,COC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccccc1,0,0.1799011,15489 -17050,CCCCNC(c1ccccc1)c1ccncc1,0,0.24609813,11252 -17052,COc1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C)ccc1Cl,0,0.5270266,3131 -17059,COc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.6043313,2062 -17064,CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.1411747,18454 -17065,Cc1ccc(S(=O)(=O)NCC(C)NS(C)(=O)=O)cc1,0,0.15703548,17250 -17080,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1,0,0.20827016,13504 -17084,COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.24570204,11275 -17087,COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1C,0,0.36200306,6696 -17093,Cc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1,0,0.29108936,9171 -17095,C=CCNC(=O)CCCOc1ccc(C)cc1,0,0.1651953,16633 -17108,O=C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.25257498,10926 -17112,CC(C)CNC(=O)c1ccccc1Oc1ccccc1,0,0.26679134,10237 -17131,COc1cccc(OC)c1OCCNC(C)(C)C,0,0.3914501,5859 -17171,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,0,0.76201487,653 -17213,c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,0,0.42077875,5140 -17214,Cc1cccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1,1,0.5489504,2785 -17219,CCC(CC)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24316452,11401 -17222,COC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1,0,0.38587782,5992 -17238,Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1,0,0.24980825,11061 -17240,CC(C)Oc1ccc(OCCCN2CCCCCC2)cc1,0,0.34272778,7278 -17258,CCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1,0,0.4039387,5542 -17290,COC(=O)Cn1c(=NC(=O)C(C)(C)C)sc2c(C)cc(C)cc21,0,0.4680549,4107 -17315,Cc1nn(C)cc1CNC(=O)c1cccc(Cl)c1,0,0.0850782,22187 -17320,O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1,0,0.5184729,3260 -17398,Cc1cccc(-n2cnc(C(=O)N/N=C/c3ccccc3)c2)n1,0,0.5572255,2653 -17414,CCOC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F,0,0.3752385,6302 -17424,Cc1ccc(-c2cc(C)nc3nc(N)nn23)cc1,0,0.16784385,16399 -17426,COc1cc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc(OC)c1OC,1,0.7865893,505 -17436,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(C)cc1c32,0,0.21277645,13203 -17440,CNC(=O)c1cc2cc(OC)ccc2oc1=O,0,0.23184137,12054 -17466,COc1cc(C(=O)n2nc(C)cc2C)ccc1O,0,0.20807107,13519 -17477,CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O,0,0.20223275,13908 -17522,COc1ccc(NC(=O)C(C)Sc2ccccc2)cc1,0,0.2912166,9168 -17532,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,1,0.28733468,9321 -17533,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.08349016,22264 -17542,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.11140252,20621 -17547,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)n1,0,0.40897065,5408 -17578,CCOc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.20782742,13548 -17583,CCc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1,0,0.62346387,1815 -17598,Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.23077697,12122 -17599,CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.20601697,13664 -17613,Fc1cccc(C2NC(=S)NC3=C2N2CCC3CC2)c1,0,0.45204684,4444 -17616,Cc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1,0,0.5994699,2121 -17623,COC(=O)C(O)(CC(=O)Nc1ccc(C)c(F)c1)C(F)(F)F,0,0.16516668,16637 -17626,O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1,1,0.31395954,8243 -17650,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1,0,0.18033738,15446 -17682,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.20241094,13887 -17689,COCC(=O)NCCSc1c(C)[nH]c2ccccc12,0,0.15668967,17281 -17697,COC(=O)C1=C(O)CSC1=Nc1ccccc1,0,0.28640565,9359 -17701,COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.4724777,4022 -17702,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1,0,0.41827127,5190 -17710,COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1,0,0.4411867,4656 -17726,CCC(C)n1cnc2c(=O)oc3ccccc3c21,0,0.31455663,8231 -17737,CC1CN(Cc2ccccc2Cl)CC(C)O1,0,0.2586723,10616 -17765,CC(C)n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.32233593,7936 -17779,O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1,0,0.292251,9112 -17784,Cc1cccc(OCc2nc3ccccc3c(=O)n2N)c1,0,0.45693684,4333 -17791,CCn1c(-c2ccc(C)cc2)n[nH]c1=S,0,0.18243216,15306 -17806,CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1,0,0.10261633,21146 -17835,CC(C)(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.15671752,17275 -17846,COc1ccc(CC(=O)N2CCN(C)CC2)cc1,0,0.123762146,19710 -17859,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3OC)c2c1,0,0.3164858,8167 -17875,Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1Oc1ccccc1,0,0.8027748,418 -17878,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1,0,0.15786871,17191 -17894,CCOc1cc(C(N)=O)cc(Br)c1OCC,0,0.26181534,10466 -17912,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.16408318,16723 -17913,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(F)(F)F,0,0.1844666,15169 -17915,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.14217718,18380 -17930,COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.41557673,5251 -17965,NC1=NS(=O)(=O)NC1c1ccc(Cl)cc1,0,0.15674868,17272 -17969,Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O,0,0.37728462,6242 -17995,CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.23949791,11607 -18000,CN(C)CCOC(=O)c1cccc(Br)c1,0,0.2560136,10760 -18004,Cc1cccc(C)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.8145756,366 -18014,C1=C(c2ccccc2)N2CCN=C2S1,0,0.28047526,9610 -18030,Cc1cnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.4444485,4594 -18047,O=C(NCCc1ccccc1)c1cccs1,0,0.23468606,11894 -18065,Oc1ccccc1CNc1ncc(Br)cc1Br,0,0.52088505,3220 -18080,CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(OC)cc12,0,0.30343497,8650 -18082,Cc1nc(Oc2cccc(Cl)c2)c2oc3ccccc3c2n1,0,0.78654385,506 -18101,Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F,0,0.8157432,358 -18106,CCCN1CNC(=S)N(c2cccc(C)c2C)C1,0,0.2638377,10376 -18133,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0,0.30167928,8714 -18138,CC1CC(=O)c2cnc(N)nc2C1,0,0.17434469,15884 -18167,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1,0,0.35323387,6954 -18168,CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1,0,0.48576698,3783 -18171,COC(=O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1,0,0.71379924,1002 -18180,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2Cl)c1C,0,0.37442005,6326 -18186,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3)sc2=O)c1,0,0.60532165,2047 -18187,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.11357926,20472 -18206,CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,0,0.17028074,16211 -18229,COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)c(OC)c2)c1,0,0.16461995,16681 -18233,CC(=O)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-],0,0.25359538,10867 -18245,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2ccccc2)cc1,0,0.19076295,14695 -18249,O=c1[nH]c(CN2CCN(c3ccc(F)cc3)CC2)nc2ccccc12,0,0.48487058,3800 -18252,CCC1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,0,0.38019696,6153 -18300,COc1cccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1,0,0.21649824,12999 -18301,CC(=NCc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.19543843,14355 -18318,CCc1cc(C)c(O)c(CC)n1,0,0.23352326,11956 -18324,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2C)n1,0,0.19220486,14590 -18326,Cc1nc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1,0,0.32249305,7931 -18329,Cc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.15170823,17669 -18330,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2Cl)CC1,0,0.17144045,16126 -18363,CC(CC1CC(C)(C)OC1=O)C(=O)Nc1nncs1,0,0.094659865,21661 -18375,CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1,0,0.37635136,6264 -18384,Cc1cccc(N2C(=O)NC3(CCCCC3)C2=O)c1,0,0.24202004,11462 -18387,Cc1ccc(-c2nnc(SCC#CCOC(=O)c3cccs3)o2)cc1,0,0.18602978,15058 -18388,O=C(NCCc1ccc(Cl)cc1)c1cccnc1,0,0.22200976,12643 -18393,CC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.2687957,10130 -18406,COC(=O)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.1728131,16014 -18431,COCC(C)OC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12,0,0.9021568,74 -18433,O=C1NC2(CCCCC2)C(=O)N1c1ccccc1,0,0.20779571,13550 -18441,CN(C)CC(=O)c1c[nH]c2ccccc12,0,0.2411927,11503 -18449,CCOC(=O)C1(C)/C(=N/Nc2ccccc2)C(=O)C(=O)N1c1ccccc1,0,0.3056802,8567 -18470,CCOc1ccc(C(=O)CCC(=O)O)cc1,0,0.24150237,11489 -18490,Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2O)n[nH]1,0,0.6595476,1441 -18519,CC(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.29844347,8872 -18522,Cc1cc(C)cc(CC2CC(=O)N(c3ccc(Cl)cn3)C2=O)c1,0,0.29340658,9074 -18536,Cc1ccc(/C=[N+](/[O-])C2SC(=S)N(C)C2(C)C)cc1,0,0.3313719,7650 -18542,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1OC,0,0.17879806,15577 -18550,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2,0,0.48581114,3782 -18559,CCCCNC(=O)n1c(=O)oc2ccc(Cl)cc21,0,0.19243921,14574 -18564,O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.317152,8147 -18570,COCc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.19380695,14486 -18608,COC(=O)NCc1ccc2c(c1)OCO2,0,0.13615786,18795 -18647,COc1ccc2c(c1)c1ncn(CCN3CCCCC3)c(=O)c1n2C,0,0.38319564,6068 -18649,Cc1cc(-n2nc(C)cc2C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.70818824,1040 -18652,CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(C)cc1,0,0.18071114,15423 -18663,CC(=O)c1c(C)nc(-c2ccccc2)n1O,0,0.24438132,11340 -18678,Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccccc6Cl)[C@H]54)[C@@H]3C2=O)cc1,0,0.6666123,1387 -18681,COC(=O)[C@H](CCSC)NC(=O)NCCc1ccc(F)cc1,0,0.09344382,21731 -18683,CCCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.120079994,20012 -18691,Oc1oc(-c2ccccc2)nc1C=Nc1ccccc1,0,0.49078384,3697 -18702,CCC(C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O,0,0.065576665,22863 -18704,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2O)n1,0,0.29802623,8884 -18719,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)cc1,0,0.65909296,1448 -18720,Cc1nc(Oc2ccc(Cl)cc2)c2oc3ccccc3c2n1,0,0.7842525,526 -18744,CCC1SC2=NC(C)=C(C(=O)OCCOC)C(/C=C/c3ccccc3OC)N2C1=O,0,0.55192953,2743 -18765,C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O,0,0.7370012,842 -18777,O=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1,0,0.16974922,16244 -18790,Cc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.12831774,19369 -18796,CCC(C)[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)OC,0,0.15550484,17373 -18799,O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.42956495,4912 -18814,COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O,0,0.49714977,3601 -18830,CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1,0,0.786295,509 -18845,Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.4182678,5191 -18847,Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1,1,0.39141065,5862 -18862,COc1cc(OC)cc(C(=O)n2cnnc2N)c1,0,0.12857687,19353 -18878,COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1,0,0.39479867,5784 -18895,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)CN2CCOCC2)s1,0,0.08990287,21923 -18896,CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1,1,0.42202556,5116 -18901,COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.3673843,6523 -18902,CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1,0,0.22809964,12264 -18968,CCN(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.23956792,11604 -18970,COC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1,0,0.14844528,17900 -18992,CCCCOC(=O)C1CCC[C@@H](C)N1,0,0.1946851,14417 -18997,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O,0,0.6942849,1156 -19024,CSCC[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)O,0,0.24069329,11537 -19034,CCc1ccc(C(=O)CCC2CCCCC2=O)cc1,0,0.2657141,10285 -19045,Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1,1,0.8603072,184 -19046,Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2,1,0.87094104,156 -19049,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1Cl,0,0.4936987,3639 -19051,O=c1/c(=C/c2ccc(O)cc2)sc2n1CCCN=2,0,0.62761635,1756 -19052,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4C)ccc3n2C)CC1,0,0.2773746,9769 -19054,COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)C(N(O)C(=O)Nc2ccccc2)C1(C)C,0,0.19406554,14461 -19072,O=C1OC(c2ccc(Cl)cc2)/C(=C(/O)c2ccccc2)C1=O,0,0.49997866,3553 -19103,CC(C)CC1CC(=O)OC1(C)C(=O)CSc1nc2ccccc2s1,0,0.21367016,13148 -19105,CCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1,0,0.38331366,6061 -19107,Brc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0,0.3398811,7368 -19118,O=C1CC(NNC(=O)c2ccccc2)C(=O)N1,0,0.08604389,22134 -19128,CCc1nnc(Nc2c3ccccc3nc3ccccc23)s1,0,0.7530634,720 -19129,CCc1nc(Nc2ccccc2)c2oc3ccccc3c2n1,0,0.8510779,215 -19132,C=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2,0,0.2646507,10339 -19141,CC1=CC(C)(C)N(C)C(=O)N1c1ccc(Cl)cc1,0,0.31022322,8399 -19143,O=c1c2c(-c3cccs3)csc2ncn1-c1ccc(Br)cc1,0,0.64206433,1594 -19145,CN(C)CCCN=Cc1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.1467176,18032 -19173,O=c1[nH]cnc2ccccc12,0,0.20132682,13962 -19197,CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.55370337,2704 -19211,Cc1nc(-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cs1,0,0.1619858,16882 -19219,Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1C,0,0.769708,597 -19222,CC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1,0,0.67331827,1342 -19223,Cc1cc(Oc2ccccc2)nc(NCc2ccccc2)n1,0,0.7050544,1067 -19237,Cn1c(Oc2ccccc2NCc2cccc(Br)c2)cc(=O)n(C)c1=O,0,0.2788672,9701 -19240,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.29722333,8917 -19247,CC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.393314,5820 -19251,CCO/C(C)=C1\C(=O)Nc2ccccc21,0,0.30932975,8438 -19265,COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.5762933,2398 -19288,COC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.38677964,5966 -19297,CCCC(O)(CCC)C(=O)NNc1ccccc1,0,0.31968075,8046 -19298,Cc1nc(-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cs1,0,0.20785683,13542 -19322,CC(=O)NC1=NC(=O)C(C)S1,0,0.12184286,19872 -19343,CN(C)c1cc(=O)n2c(n1)SCCC2,0,0.19897012,14121 -19344,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CC(C)OC(C)C1,0,0.18489257,15135 -19348,Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1,0,0.22075732,12724 -19358,CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N,0,0.38966376,5899 -19362,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1,0,0.50512373,3455 -19366,CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.11114677,20635 -19371,COc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1,0,0.8248724,321 -19372,Cc1ccc(C2=Nc3ccccc3N=C(c3ccco3)C2)c(O)c1,0,0.8080944,390 -19379,Cc1ccc2c(c1)C=CC(C)N2C(=O)c1ccccc1,0,0.45568734,4367 -19398,COC1(OC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.40548214,5500 -19404,Nc1cc2c([N+](=O)[O-])cccc2o1,0,0.34036404,7348 -19417,O=c1[nH]c(=O)n(-c2ccccc2Cl)c(O)c1C=NCCN1CCCCC1,0,0.12286827,19781 -19421,N=c1ccn(Cc2ccccc2Cl)cc1,0,0.31305394,8270 -19442,Cc1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1,0,0.4609104,4250 -19462,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1,0,0.55362654,2707 -19471,CCOC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC,0,0.1581571,17169 -19478,CCOc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)cc1,0,0.36183885,6697 -19495,CCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.16731417,16455 -19514,Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1,0,0.24461749,11330 -19520,CCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C(=O)OC)=C(N)O2,1,0.30805185,8484 -19532,COc1ccc(-c2n[nH]c3c2C(c2ccc(OC)c(OC)c2)N(c2ccccc2)C3=O)cc1,0,0.39585587,5763 -19546,O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3,0,0.6237202,1810 -19554,COC(=O)COn1c(SC(C)C)nc2ccccc2c1=O,0,0.1333203,19013 -19567,Cc1ccc(CSc2nnc(-c3cccnc3)n2N)cc1,0,0.15985093,17038 -19571,CCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.15011209,17778 -19580,COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCCC1C,0,0.17790882,15629 -19593,OCCN=Cc1c(O)[nH]c2ccccc12,0,0.3188325,8076 -19600,O=C(O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.115245864,20373 -19621,NC(=O)CCCc1nc(-c2ccccc2Cl)no1,0,0.1444965,18206 -19644,CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccccc2)cc1,0,0.27971718,9654 -19698,CCC(CC)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(OC)cc1,0,0.14765793,17960 -19699,CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3,0,0.35967615,6770 -19703,CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16537546,16616 -19710,Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C,0,0.27710128,9783 -19715,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1C,0,0.42559704,5015 -19717,COC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC,0,0.16369005,16750 -19729,CC(C)(SC(=S)N1CCOCC1)C(=O)O,0,0.114605784,20409 -19734,CC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.38740024,5955 -19737,O=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21,0,0.33165672,7637 -19748,CCOC(=O)CCP(=O)(O)C(C)(O)c1ccccc1,0,0.22302975,12583 -19771,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.19012423,14732 -19778,CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.16950113,16264 -19828,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccccc2)CC1=O,0,0.5805954,2347 -19830,COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1,0,0.19735691,14218 -19845,Cc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C([O-])=C2n2cc[n+](CCC(C)C)c2)cc1,0,0.55261016,2727 -19851,COCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C,0,0.55665046,2659 -19883,CCCCc1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.49457097,3633 -19888,CCCCC(C)n1[nH]c(=O)cc1N,0,0.1130724,20512 -19893,COc1ccc(C2=Nn3c(nnc3C3CCCCC3)SC2)cc1OC,0,0.33574888,7497 -19905,Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.51554215,3295 -19907,C=CCNc1ncnc2c1[nH]c1ccc(Cl)cc12,0,0.7223712,950 -19912,COc1cc(C(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.13662755,18759 -19915,Clc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1,0,0.45992485,4270 -19921,CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1,0,0.5415776,2902 -19944,CCc1cc(/C(Cc2csc(C)n2)=N/O)c(O)cc1O,0,0.3381186,7421 -19949,CC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.5066788,3435 -19968,CCCCCCCCOC(=O)C(NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(O)c1ccccc1,0,0.42429468,5054 -19969,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccccc1O,0,0.40596566,5489 -19977,COc1ccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)cc1,0,0.3944129,5796 -19981,CCCSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.1776651,15645 -19987,Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CC(N)=O)n(C)c1=O,0,0.1798219,15495 -20037,Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)C2CCS(=O)(=O)C2)cc1,0,0.2998379,8798 -20056,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O,0,0.29124898,9167 -20057,Cn1cnnc1SCCNS(=O)(=O)c1ccccc1,0,0.1532888,17541 -20061,Cc1cc2nc3c(nc2cc1C)C1(C(=O)N(C)C)CCC3(C)C1(C)C,0,0.4404601,4673 -20063,COc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1,0,0.2399598,11578 -20074,CC1(C)CC(CC(=O)O)(c2ccc(Cl)cc2)CCO1,0,0.22766529,12292 -20079,CCN(CC)S(=O)(=O)c1cccc(-c2cn3cc(C)ccc3n2)c1,0,0.3334114,7577 -20124,Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.80323464,415 -20140,O=C1CC(c2ccccc2)Cc2nc3ncnn3cc21,0,0.27903295,9689 -20183,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccc(OC)cc1,0,0.2951341,9011 -20185,Cc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.2171227,12962 -20194,CCC(C)NC(=O)N[C@@H](CCSC)C(=O)OC,0,0.07606921,22566 -20222,CCC(CC)C1C(C#N)=C(N)Oc2cc(C)oc(=O)c21,0,0.49265245,3664 -20235,COC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.2994925,8821 -20241,CCCCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.12250999,19821 -20244,CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2,0,0.13851027,18634 -20253,CCCn1c(SC(C)C(=O)O)nc2ccccc21,0,0.16876271,16325 -20263,CCCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.15838036,17156 -20273,CNC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.15758161,17216 -20283,COc1ccc(OP(C)(=O)Nc2cccc(F)c2)cc1,0,0.3959409,5760 -20290,COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O,1,0.8313019,295 -20299,CCCNC(=O)CSc1nnc(C)s1,0,0.07823981,22492 -20308,O=C(CNCCO)N1CCc2ccccc21,0,0.15146708,17690 -20346,CC12CCC(c3c(C(=O)O)nn(-c4ccc(F)cc4)c31)C2(C)C,0,0.1374141,18713 -20361,NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.12251046,19820 -20385,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2N)no1,0,0.0695601,22777 -20386,CN(C)C(=O)CSCc1c(Cl)cccc1Cl,0,0.18857077,14859 -20403,CCn1c(=O)c(C(=O)CN(C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O,0,0.3961668,5752 -20431,CCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O,0,0.08425226,22228 -20436,Nc1ccc(C23CC4CC(CC(CO)(C4)C2)C3)cc1,0,0.2893637,9250 -20439,Cc1ccc(NC2=NCCCCC2)cc1C,0,0.33840975,7410 -20461,CC(O)CNc1nc2ccccc2n1CC(=O)NCCc1ccc(Cl)cc1,0,0.2449418,11316 -20463,CCCn1c(N)c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)n(C)c1=O,0,0.23445475,11910 -20501,Cc1ccc(NC(=O)/C(C#N)=C/c2cccs2)c(C)c1,0,0.64087564,1613 -20503,Cc1csc(NC(=O)c2cc(C)oc2C)n1,0,0.36600456,6569 -20508,CCCNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.09125748,21851 -20520,Cc1ccnc2nc(C(=O)NCCc3ccc(F)cc3)nn12,0,0.15050821,17762 -20525,CCN(CC)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.6266284,1768 -20530,Cc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1,0,0.13558072,18842 -20535,COc1cccc(/C=C2\N=C3CCCCCN3C2=O)c1,0,0.5812888,2338 -20545,CC1CN(C(=O)COc2ncnc3ccccc23)CC(C)O1,0,0.0869811,22088 -20553,O=C(COc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.29482058,9028 -20558,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C,0,0.26344606,10401 -20572,CCOc1ccccc1NC(=O)COn1nnc2ccc(Cl)cc21,0,0.34981278,7049 -20575,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.26680037,10236 -20576,Cn1cnnc1SCC(=O)Nc1c(F)cc(F)cc1Br,0,0.106906116,20920 -20601,Cc1ccc(C2=CSC3=NS(=O)(=O)CCN23)cc1C,0,0.2910775,9174 -20615,COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.47766057,3931 -20618,COC(=O)c1sc(NC(=O)COc2ccc(C)cc2)nc1C,0,0.25690922,10701 -20621,CC(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.41574755,5246 -20624,S=c1[nH]nc(-c2ccc(Cl)cc2)n1CC1CCCO1,0,0.24049298,11546 -20636,Cc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C,0,0.26996592,10079 -20641,COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1OC,0,0.13173154,19116 -20646,COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC,1,0.8992224,78 -20679,COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1,0,0.22703008,12333 -20697,CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(N)=O)N1,0,0.43647364,4756 -20735,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.1402668,18516 -20756,Cc1cc(C#N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.37969685,6170 -20764,COc1ccc(-n2cnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.07223445,22690 -20781,COCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1,0,0.14551105,18127 -20801,O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2ccccc12,0,0.5205853,3225 -20804,Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1,0,0.43030727,4895 -20816,O=C(OCn1nnc2ccccc2c1=O)c1cccnc1Cl,0,0.1755835,15808 -20844,COc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1OC,0,0.41674164,5227 -20845,Cc1nc2nc(-c3ccccc3)nn2c(C)c1C,0,0.2534378,10876 -20853,COC(=O)c1nc(NC(=O)c2ccc(Br)cc2)n[nH]1,0,0.22656669,12357 -20909,Cc1nc(SCC(=O)N2CC(C)OC(C)C2)nc(C)c1C,0,0.12406868,19685 -20972,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC3CCCO3)c2)c1,0,0.29921508,8835 -20994,Clc1ccc2nc(CSc3nnc4ccccn34)cn2c1,0,0.2813954,9561 -21029,CCc1cccc(CC)c1-n1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccnc1,0,0.25939864,10578 -21034,COc1cccc(CN(C)C(=O)c2ccc3nccnc3c2)c1,0,0.29789776,8889 -21036,Cc1ccc2cc(C(=O)O)c(C)nc2c1,0,0.120577075,19980 -21045,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)no1,0,0.096532136,21549 -21051,CCn1nc(C)c(NC(=O)c2ccc(Cl)cc2)c1C,0,0.28285357,9512 -21062,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)c(C)o1,0,0.7766356,559 -21069,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc(C)cc2)cc1,0,0.20924321,13431 -21070,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Br,0,0.18136717,15368 -21075,Cc1cc(C)n2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)nc2n1,0,0.1543441,17456 -21093,Cc1csc(NC(=O)c2cccc(C)c2C)n1,0,0.38628197,5982 -21132,CCc1c(C)sc2nc(SCC(=O)Nc3cc(C)on3)n(CCOC)c(=O)c12,0,0.4110016,5351 -21155,CCOc1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1,0,0.386222,5983 -21157,COc1ccccc1Sc1ccccc1/C=N/NC(N)=O,0,0.48403242,3808 -21177,COc1n[nH]c(C(=O)NCc2ccccc2)c1[N+](=O)[O-],0,0.15979905,17041 -21182,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09743305,21479 -21193,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C(F)(F)F)c1)n2CC,0,0.39492637,5780 -21194,Cc1nc(NS(=O)(=O)c2ccccc2C)c2c3c(sc2n1)CCC3,0,0.71613723,990 -21205,Cc1ccc(CNC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.13973522,18548 -21211,NC(=O)c1coc(-c2ccccc2)n1,0,0.16854975,16340 -21246,CCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(OCC)c1OCC,0,0.22491555,12469 -21255,Cc1cnnn1-c1ccc(C(=O)CCl)cc1,1,0.757711,686 -21274,C/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1,0,0.5681916,2516 -21277,CCOC(=O)c1cccc(NC(=O)c2ccccc2C)c1,0,0.26471487,10334 -21320,COCC(C)n1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O,0,0.6318601,1707 -21321,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C)cc2)c1C,0,0.30308613,8665 -21322,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1,0,0.28885058,9263 -21353,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O,0,0.31178805,8327 -21364,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(Cl)cc1,0,0.49692672,3602 -21371,Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.21466886,13090 -21394,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.33583882,7494 -21396,COc1ccc(-n2nc(N)c(C(N)=O)n2)cc1,0,0.2075744,13561 -21403,COc1ccc(C/C(=N\O)c2ccc(OC)cc2)cc1,0,0.44136044,4651 -21426,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1,0,0.32717973,7775 -21435,CCCCN(C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,0,0.32226664,7941 -21442,CC(C)=CC(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.3795382,6172 -21448,CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1,0,0.105615914,20981 -21452,Brc1ccccc1-c1nnc(COc2cccc3cccnc23)o1,0,0.5600806,2620 -21471,N#CCN1C(=S)N=C(Nc2cccc(Cl)c2)C12CCCCC2,0,0.35952547,6775 -21476,Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O,0,0.4278244,4963 -21503,Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0,0.2329215,11989 -21540,CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1,0,0.31809828,8113 -21543,O=C(NCc1ccccc1Cl)c1cnccn1,0,0.11949393,20060 -21565,CN(C)CCNC(=O)c1ccccc1,0,0.1476628,17958 -21573,Cc1ccccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,0,0.34845284,7090 -21583,O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCc2ccccc2C1,0,0.3366664,7467 -21619,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1,0,0.31106526,8355 -21632,COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC,0,0.37201533,6387 -21644,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.36250487,6681 -21645,Cc1cc(Nc2cnc3ccccc3n2)n(-c2ccccc2)n1,0,0.6239824,1806 -21646,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.50620574,3441 -21679,COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1,0,0.86256087,170 -21691,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.26426426,10357 -21700,COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC,0,0.7864621,507 -21719,COc1cccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1,0,0.35336,6950 -21722,CCCCNc1nc2ccccc2[nH]1,0,0.3487384,7080 -21735,CC(c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C,0,0.14825693,17917 -21771,CSCC[C@H](NC(=O)CCNC(C)=O)c1nc2ccccc2[nH]1,0,0.06154184,22962 -21774,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1,0,0.6004646,2104 -21818,Cc1cc(NC(=O)c2cccs2)n(-c2ccccc2)n1,0,0.18812421,14898 -21821,O=C(CCC(=O)c1cccs1)Nc1nc2ccccc2s1,0,0.288186,9296 -21829,O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1ccco1,0,0.21404198,13130 -21848,O=C(NCc1ccccc1)c1cc(=O)[nH]c2ccccc12,0,0.29907247,8845 -21893,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1,0,0.04486816,23201 -21917,CCOc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.32448617,7849 -21930,Cc1c(NC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.07564565,22584 -21933,COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1,0,0.3184815,8094 -21955,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(Cl)c2C)cc1OCC,0,0.27729318,9773 -21956,Cc1ccc(C)c(SCC(=O)NCc2ccco2)c1,0,0.26060936,10515 -21958,CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O,0,0.16835602,16357 -21984,CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1,0,0.11014273,20710 -21985,Cc1cc(/C([O-])=C(/C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1,0,0.6891132,1201 -21993,COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC,0,0.53730315,2968 -22004,COc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC,0,0.21275716,13204 -22016,O=C(O)c1cccc2cccnc12,0,0.17592846,15782 -22047,O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1,0,0.3473016,7140 -22050,CCN1CCN(c2nc3ccccc3s2)CC1,0,0.26834637,10150 -22082,NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CC2)ccc1Cl,0,0.09822321,21437 -22091,CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.22590932,12405 -22104,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.17754157,15658 -22110,Cc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1,0,0.54977435,2775 -22113,CC/C(O)=C(\C#N)c1nnc2n1CCCCC2,0,0.13597742,18809 -22125,Cc1cc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)no1,0,0.3676225,6517 -22172,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc[nH]3)C2=O)cc1,0,0.30560032,8574 -22183,Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1,0,0.6001421,2108 -22189,CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C,0,0.39714658,5727 -22200,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1,0,0.25137043,10979 -22205,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3c(C)c(C)cc1c32,0,0.56458825,2557 -22216,O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.32192385,7956 -22219,CCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.3795733,6171 -22240,Cc1ccc(N/C(N)=N/c2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.35996327,6755 -22245,Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.7727336,583 -22246,CC1=C(C#N)C(Nc2ccc(C)cn2)(C(F)(F)F)C(=O)N1,0,0.37585652,6282 -22249,CNCCOc1ccccc1C(C)(C)C,0,0.20728524,13584 -22294,CC(=O)Nc1ccc2[nH]c(C)c(CC=C(Cl)Cl)c(=O)c2c1,0,0.67722255,1303 -22296,NC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.14543284,18138 -22323,Nc1c(C(=O)O)nnn1Cc1ccccc1,0,0.11102057,20641 -22326,Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl,0,0.5670093,2527 -22329,Cc1c(CCC(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.35178822,6999 -22338,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.14612824,18072 -22341,C(=N/Nc1nn[nH]n1)\c1ccccc1,0,0.18316963,15258 -22349,COc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2)cc1,0,0.25680912,10711 -22358,C/C(=C/c1oc2ccc(O)cc2c1[N+](=O)[O-])N(C)C,0,0.5439438,2873 -22375,CC(C)SCc1nc2ccccc2[nH]1,0,0.40159073,5609 -22386,CC(=O)Nc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.10752308,20882 -22457,COc1ccccc1N=C(C)C1=C(O)COC1=O,0,0.31781223,8125 -22492,CCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.25605094,10758 -22510,Cc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5583865,2638 -22513,Fc1ccccc1CSc1nc2ncc(Br)cc2[nH]1,0,0.5437343,2874 -22519,Cc1ccc(N2CN=C(c3ccccc3)NC2=S)cc1,0,0.4913264,3685 -22532,Cc1cc(O)c(C=Nc2ccc(Cl)cn2)c(=O)o1,0,0.46725377,4123 -22533,CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.1674859,16439 -22547,CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17747456,15663 -22566,CCc1onc(C)c1C(=O)Nc1cc(C)ccc1OC,0,0.22053917,12742 -22571,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(F)c2)C1=O,0,0.058979057,23020 -22582,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.12894706,19325 -22591,Cc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1C,0,0.5533037,2711 -22611,COc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1,0,0.33365345,7571 -22624,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1272865,19446 -22628,O=C(CCC(=O)c1cccs1)NCc1ccc(Cl)cc1,0,0.21864206,12850 -22643,CC(C)(C)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.33997968,7361 -22648,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1,0,0.1533454,17534 -22683,CCNC(=O)NC(=O)C(C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1,0,0.14641154,18050 -22693,O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1,0,0.26766476,10193 -22710,CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.18019855,15457 -22714,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.12511119,19604 -22718,CCc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccncc2)cc1,0,0.37315685,6351 -22760,CCN(CC)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl,0,0.1747417,15858 -22761,CCOC(=O)C1CCCN(C(=O)COc2ccccc2O)C1,0,0.07161638,22712 -22793,O=C1CN(CC(=O)Nc2ccc(Cl)cc2)CCN1,0,0.11203367,20577 -22806,Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.0698886,22764 -22820,COc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.09234553,21786 -22850,COc1cc(OC)cc(C(=O)NC2=NCCS2)c1,0,0.21074557,13322 -22877,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc(F)ccc1F,0,0.19135585,14649 -22920,C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1,0,0.6780239,1293 -22937,Cc1nnc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1,0,0.362719,6676 -22974,Cc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.3302306,7679 -22980,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,0,0.32333422,7900 -22981,COCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc21,0,0.17699641,15692 -22982,Cc1ccc2nc(SC(C)C(=O)NCc3ccco3)[nH]c2c1,0,0.29172954,9136 -22987,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C,0,0.17904718,15556 -22991,Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1F,0,0.06430797,22895 -22994,Cc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1,0,0.32571638,7815 -23002,COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc21,0,0.16507548,16642 -23042,COc1cc(NC(C)C(=O)N2CC(C)OC(C)C2)cc(OC)c1,0,0.13925605,18572 -23065,COc1ccccc1NC1=NCCS1,0,0.23076336,12126 -23085,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C,0,0.3136805,8249 -23103,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16006325,17018 -23182,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.038603306,23254 -23201,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.15289393,17580 -23217,Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.5458122,2840 -23220,Cc1c(Cl)cnc(NC(=O)CSc2nnc3ccccn23)c1Cl,0,0.29648364,8945 -23232,CCOc1ccc(Nc2nc3cc(S(=O)(=O)N(CC)CC)ccc3o2)cc1,0,0.4288603,4935 -23234,C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1,0,0.36490545,6609 -23271,CN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.096439496,21558 -23273,COC(=O)c1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)o1,0,0.5983763,2131 -23276,O=C(CSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1,0,0.1329133,19041 -23286,COc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1064672,20946 -23292,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCl)CC2,1,0.7430439,789 -23317,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1C,0,0.11647029,20292 -23319,Cc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1,0,0.45571706,4365 -23320,CCCCC(=O)OCC(=O)NC(=O)NC(C)C,0,0.10596891,20962 -23321,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.088163935,22029 -23339,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(C)C,0,0.15504947,17408 -23361,Cn1cnnc1SCC(=O)c1ccc(OC(F)F)cc1,0,0.19501643,14384 -23362,CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1,0,0.14274698,18345 -23418,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1,0,0.15809433,17176 -23427,Cc1ccc(S(=O)(=O)/C=C2\NC(=O)CS2)cc1,0,0.46754396,4118 -23429,COc1ccc(NC(=S)NCCc2ccccc2)c(OC)c1,0,0.32877737,7724 -23436,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.3091664,8446 -23469,CC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.17138477,16136 -23487,C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.18656962,15019 -23489,COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.15594043,17338 -23495,COc1ccc(OCC(=O)NN2Cc3ccccc3C2=N)cc1,0,0.2471918,11202 -23514,CC(C)NC(=S)NN(c1ccccc1)c1ccccc1,0,0.47676414,3945 -23525,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.41332632,5297 -23538,CCCn1cnc2sc(C(N)=O)c(C)c2c1=O,0,0.21346332,13160 -23563,CC(=O)c1sc(NC(=O)c2ccc(F)c(F)c2)nc1C,0,0.34343818,7248 -23578,COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)ccc1O,0,0.56403726,2567 -23596,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccco1,0,0.15862314,17142 -23604,Cc1ccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1,0,0.7935967,468 -23619,Cc1cc(OCC(=O)Nc2ccccc2F)nc(C(C)C)n1,0,0.2991536,8839 -23622,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.07249917,22682 -23632,CC1CCCCC1NC(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.118002966,20179 -23653,CC(C)(C)c1nc2ccccc2[nH]1,0,0.25791007,10653 -23665,N#Cc1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N,0,0.628806,1745 -23673,CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2C)cc1,0,0.6876097,1220 -23674,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1,1,0.29298633,9084 -23683,CC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.22756706,12298 -23693,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1,0,0.101127386,21263 -23746,O=C(COC(=O)C1CC1)Nc1ccc(OC(F)F)cc1,0,0.08880036,21986 -23755,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.087722324,22054 -23763,Cc1cc(NCCN)nc2ccccc12,0,0.32439917,7851 -23765,CCOc1ccccc1OCC(=O)NN1Cc2ccccc2C1=N,0,0.29790643,8888 -23793,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1,0,0.116864204,20268 -23811,CCCCC(=Nc1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.33073437,7666 -23834,COCC(C)n1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O,0,0.14054444,18486 -23838,Cc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.5507198,2763 -23852,COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,0,0.6700438,1362 -23861,Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.17169745,16106 -23897,COc1ccc(CCNC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.19797623,14179 -23913,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(O)c1,0,0.5433426,2881 -23915,CCC(Sc1nc2ccc(C)cc2[nH]1)C(=O)O,0,0.28755578,9314 -23941,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.31052923,8380 -23945,COc1cc(C(=O)O)ccc1OCc1c(C)noc1C,0,0.19666913,14276 -23946,Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1,0,0.29108858,9173 -23953,Cc1cccc(NC(=O)N(C)Cc2cccs2)c1,0,0.23067497,12135 -23958,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(Cl)cc1,0,0.29607752,8968 -23961,COc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.19186743,14609 -23964,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.12619145,19525 -23965,N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.109136745,20780 -23978,O=C(COC(=O)Cc1cccs1)Nc1ccccc1F,0,0.08757274,22063 -23987,CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C,0,0.11150964,20614 -23992,Cc1cccc(S(=O)(=O)NCC2CCCO2)c1,0,0.13325481,19018 -24019,CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2O)C1,0,0.11277949,20531 -24025,COc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11912607,20092 -24041,O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1,0,0.11057189,20676 -24045,COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1,0,0.7147812,995 -24058,CN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1,0,0.18478818,15145 -24077,Cc1cc(OCCCC(=O)NC2=NCCS2)ccc1Cl,0,0.19703585,14247 -24081,O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.13462436,18915 -24089,COCCCNC(CC(=O)Nc1cc(C)cc(C)c1)C(=O)O,0,0.13337031,19007 -24097,COc1cc(C(=O)NCC(C)C)cc(OC)c1OC,0,0.21675882,12982 -24100,Cc1ccc(OCC(=O)NCc2cccs2)cc1,0,0.17965177,15501 -24105,CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1,0,0.44898972,4496 -24108,CCCC(C)NCC(=O)Nc1ccccc1-c1ccccc1,0,0.3677233,6512 -24173,COc1cc(C(=O)N[C@H](C(=O)NC2CCCCCC2)C(C)C)cc(OC)c1OC,0,0.24388647,11359 -24183,CCOc1ccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.12361706,19721 -24184,CCc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.21852486,12857 -24193,CC(NC(=O)c1ccc(N(C)C)cc1)C1CC2CCC1C2,0,0.28970975,9227 -24236,COC(=O)c1ccc(OCC(=O)NC(C)(C)C)cc1,0,0.1060465,20960 -24242,COc1ccc(OCCSc2n[nH]c(N)n2)cc1,0,0.19761051,14205 -24247,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2C)cc1,0,0.081967875,22325 -24267,COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCC1CCCO1,0,0.35306868,6958 -24278,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2cnc3ccccc3c2=O)ccc1C,0,0.20551588,13694 -24294,COCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,0,0.26667023,10241 -24305,COc1ccccc1NC(=O)Cc1coc2cc(C)ccc12,0,0.48665825,3763 -24322,O=C(O)CCCC(=O)Nc1ccc(Br)cc1,0,0.114875615,20392 -24323,CCNC(=S)NN=C1CCC(C(C)(C)C)CC1,0,0.23085143,12115 -24356,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1,0,0.09923119,21380 -24362,CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.3804305,6143 -24373,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.124742575,19638 -24385,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.15303741,17563 -24386,CC(C)CCNC(=O)COC(=O)c1ccc(Br)o1,0,0.09434427,21681 -24391,CCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC,0,0.18517941,15115 -24410,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)C,0,0.13847755,18638 -24430,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCC2CC)c1,0,0.18354574,15230 -24444,O=C1c2ccccc2C(=O)N1OCCOCCOCCBr,0,0.25681522,10710 -24454,Cc1ccc(C(=O)NNC2=NCCC2)cc1,0,0.15957265,17065 -24468,COc1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1,0,0.12028455,20000 -24472,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.123604566,19722 -24481,O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.35399643,6929 -24482,CSCCC(NC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1,0,0.11281798,20526 -24491,CC1CCCCN1CC(=O)Nc1sccc1C#N,0,0.21817169,12893 -24493,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1,1,0.15670292,17279 -24494,CC(C)CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.2091558,13439 -24511,Cc1ccc(SCC(=O)NCCN2C(=O)CSC2=O)cc1C,0,0.07909994,22448 -24518,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(CC)cc2c1=O,0,0.4596533,4276 -24542,COc1ccc(CCNC(=O)COC(=O)c2ccc[nH]c2=O)cc1,0,0.064875275,22880 -24577,CCCC(=O)Nc1ccc(C)c(O)c1,0,0.15531263,17395 -24587,Cc1ccc(NC2=CC(=O)OC(C)C2)cc1,0,0.3077299,8490 -24595,COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccccc1,0,0.5555581,2675 -24599,O=c1ncn(-c2cccc(F)c2)c2ncccc12,0,0.26286277,10423 -24636,CN(C)c1ccc(N=c2sc3ccccc3n2C)cc1,0,0.6562274,1472 -24643,Cc1cc([N+](=O)[O-])c(C(C)(C)C)cc1N,0,0.3852746,6010 -24671,Cc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1,0,0.2569421,10699 -24677,Cc1ccc(-n2[nH]c(C)c(C=NC34CN5CN(CN(C5)C3)C4)c2=O)cc1C,0,0.30605346,8554 -24683,Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1,1,0.6329516,1691 -24706,COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.3116851,8332 -24716,CCOc1ccc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cc1,0,0.6580827,1456 -24720,CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(F)cc1,0,0.5281033,3114 -24766,CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.38972977,5897 -24805,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccccc2Br)o1,0,0.17934208,15527 -24823,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,0,0.32149953,7976 -24855,COc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1,0,0.7138064,1001 -24861,Cc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1,0,0.5354886,2995 -24874,Cc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1,0,0.381735,6110 -24902,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.5443423,2861 -24928,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1-2,0,0.79803735,443 -24929,CCOC(=O)C1=C(C)NC2=C(C1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc12,0,0.70947,1033 -24951,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.3221995,7946 -24952,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.44574326,4570 -24956,CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccccc2)cc1,0,0.14593355,18085 -24997,O=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.4103378,5369 -25009,Cc1ccn2c(C=S)c(C(C)(C)C)cc2c1,0,0.5436747,2877 -25022,CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C,0,0.24875176,11122 -25046,COC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C,0,0.5484064,2788 -25049,Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-],0,0.7081003,1042 -25068,COc1cccc(Sc2ccccc2CN(C)C)c1,0,0.5204363,3229 -25087,O=C(O)c1ccc(CNCc2ccccc2Cl)cc1,0,0.24287632,11418 -25089,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1,0,0.4981009,3585 -25109,CCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.20599222,13666 -25128,CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.4871393,3756 -25135,Cc1cccc(NC(=S)NNC(=O)c2sccc2C)c1,0,0.22769669,12284 -25190,CC(C)CC(=O)NC(=S)Nc1ccccc1F,0,0.18740751,14945 -25201,Cc1ccc(-c2c(C)sc(NC(=O)C3C4CCC(O4)C3C(=O)O)c2C(=O)OC(C)C)cc1,0,0.46975622,4072 -25213,CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n12,0,0.77147424,586 -25214,Cc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1,0,0.24912485,11101 -25216,Cc1n[nH]c(=S)c2nn(-c3ccccc3F)c(C)c12,0,0.22802413,12268 -25218,COc1ccc(N=C2S/C(=C\c3cccs3)C(=O)N2CC(C)C)cc1,0,0.6398584,1618 -25233,COc1ccccc1OCc1ccc(C(=O)NN)cc1,0,0.2013319,13961 -25247,CCCCOc1cccc(-c2cc(C(=O)NNC(=S)NCC)c3ccccc3n2)c1,0,0.6746591,1332 -25255,Cc1cc(OC(=O)c2cc(Cl)nc3ccccc23)ccc1Cl,0,0.7684267,604 -25261,CCOc1ccc(OCCNC2CCCC2)cc1,0,0.1894913,14799 -25275,C/C(=N\NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1,0,0.11072217,20664 -25299,COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Cl,0,0.42422628,5056 -25331,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Br)cc1,0,0.62348175,1814 -25359,Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.24624321,11246 -25362,COc1ccccc1OCCNC1CCCC1,0,0.13843745,18643 -25383,Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1,0,0.40537265,5505 -25390,COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N,0,0.55641073,2665 -25402,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1,0,0.27091783,10040 -25404,COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1,0,0.24034506,11557 -25428,CCOc1cc(CNCCN(C)C)c(Cl)cc1OCC(=O)NCCc1ccccc1,0,0.25452685,10826 -25445,C/C(=N\NC(=O)c1ccccc1C)c1ccc(N2CCOCC2)cc1,0,0.4335426,4830 -25459,CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(N)cc1,0,0.41127902,5345 -25461,CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1,0,0.41824734,5193 -25462,Fc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1,0,0.38314945,6070 -25472,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F,0,0.15167093,17674 -25504,CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1,0,0.5979933,2134 -25512,CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C,1,0.8779175,133 -25513,CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1,0,0.6143187,1927 -25517,Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1,0,0.42418304,5059 -25520,O=C(Nc1ccccc1)c1ccccc1NC(=O)C(F)(F)F,0,0.27122146,10024 -25525,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1,0,0.6982785,1115 -25526,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2OC)cc1OCC,1,0.6437008,1582 -25527,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2F)cc1OCC,0,0.6818196,1262 -25530,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC,0,0.52762604,3126 -25545,CCCCCCC(=O)NN1CCN(C)CC1,0,0.101366684,21243 -25556,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(C)o1,0,0.31870455,8081 -25586,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCC2CCCO2)cc1C,0,0.06982722,22767 -25590,Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1,1,0.71888846,976 -25615,CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.47632408,3955 -25623,CCOC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O,0,0.25136074,10982 -25641,C/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N\NC(=O)COc1ccccc1C,0,0.14973319,17812 -25648,CC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1,0,0.68411916,1246 -25654,CCc1c(C#N)c(SCCC(=O)Nc2ccc(OC)cc2)nc2c1C(=O)CC(C)(C)C2,0,0.5683584,2514 -25667,Cc1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.32258198,7928 -25702,Cc1ccc(C(O)c2ccncc2)cc1,0,0.23682016,11770 -25705,CC1(C)CC(=O)C(N=Nc2cc(Cl)c(Cl)c(Cl)c2)=C(O)C1,0,0.5614338,2601 -25706,Cc1nn(C)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1Br,0,0.29635227,8957 -25737,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(C)c2)cc1,0,0.32295242,7912 -25796,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1,0,0.6340509,1676 -25848,CCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.44813383,4514 -25877,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.40403932,5538 -25878,CCCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.2664675,10251 -25922,C=CCSc1nn2c(=O)c3ccccc3nc2s1,0,0.26735193,10208 -25926,Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,0,0.3347552,7530 -25938,Cc1nc2ccc(N=NC3=C(O)CCCC3=O)cc2s1,0,0.32738465,7769 -25968,CC1CN(C(=O)c2nn(C)cc2[N+](=O)[O-])CC(C)O1,0,0.12448577,19656 -25989,Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1Cl,0,0.5428763,2886 -25995,CNNC(=O)C(C)NC(=O)c1ccc(Br)cc1,0,0.1407041,18476 -25996,CCn1ncc(/C=C/C(=O)Nc2c(C)nn(CC)c2C)c1C,0,0.3843145,6037 -26025,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,0,0.4678218,4113 -26032,CCCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S,0,0.38140368,6116 -26033,CC(C)Cn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.37297794,6356 -26061,COc1ccccc1NC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.16421852,16709 -26064,CCC(CC)C(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(C)s2)c1,0,0.28659543,9348 -26065,O=C(c1ccccc1)N1CC(O)N(c2ccccc2)C1=S,0,0.34747297,7132 -26075,CC/C(=N/Nc1ccccc1)c1cnnc(SC)n1,0,0.18322414,15256 -26102,CCNC(=S)NNC(=O)c1csc2ccccc12,0,0.15884307,17119 -26110,CN(C)C(=O)c1ccccc1Sc1cc(Cl)ccc1Cl,0,0.45011753,4472 -26136,COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1,0,0.85510993,203 -26152,Cc1cc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)no1,0,0.27944642,9665 -26176,Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCCC1,0,0.2010562,13980 -26178,Cc1ccccc1OCC(=O)N/N=C1\CCOc2c(C)cccc21,0,0.4923168,3668 -26195,Cc1cccc(NC(=S)NNC(=O)CCn2cc(C)cn2)c1,0,0.15625453,17308 -26235,CCOC(=O)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.7334549,861 -26264,CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1,1,0.5132167,3339 -26296,CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1,0,0.3241757,7859 -26302,Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O,0,0.22209191,12637 -26312,CC1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1,0,0.022412565,23295 -26319,Nc1ccc2nc(CN3CCOCC3)[nH]c2c1,0,0.27710512,9782 -26322,O=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.29225802,9110 -26325,Cc1cc(C(=O)NCc2ccc(C(=O)O)o2)c(C)o1,0,0.117193244,20248 -26340,CC(=O)Nc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.4825019,3830 -26351,NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.70599234,1060 -26352,CCCOc1ccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)cc1,0,0.05751774,23053 -26355,CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1,0,0.5581957,2641 -26370,Nc1cc(N)nc(SCC(=O)N2CCc3ccccc32)n1,0,0.25665745,10721 -26377,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.12951703,19282 -26394,COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O,0,0.21666098,12989 -26401,O=C(NC1=NCCS1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11563292,20344 -26469,COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.23540965,11854 -26495,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.30574024,8563 -26498,CSc1ccc(Cl)c(C(=O)OCC(=O)NCC(C)C)c1,0,0.18385424,15207 -26500,Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)c(C)c1,0,0.21609128,13019 -26502,COc1cc(C=O)ccc1OCc1c(C)noc1C,0,0.402444,5584 -26505,CCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1cccc(C)c1,0,0.05555378,23089 -26513,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.28189918,9546 -26524,CC1(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCS(=O)(=O)C1,0,0.10851565,20816 -26531,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)c(C)o1,0,0.10093125,21275 -26548,Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1Cl,0,0.34568903,7183 -26560,COCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.38974342,5896 -26564,COc1ccc(Br)c(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1,0,0.87252176,150 -26566,COc1cccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)c1,0,0.2654979,10294 -26571,CCC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.3378466,7429 -26586,Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c(C)c1,0,0.67231804,1346 -26596,CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1,0,0.38857904,5922 -26601,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1ccccc1,0,0.34822482,7105 -26612,Cc1cc(NC(=O)c2c(Cl)cnn2C)no1,0,0.17542227,15817 -26613,Cc1nc2ccccc2n1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.9109947,61 -26617,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OC)cc2c1C,0,0.21925916,12811 -26618,CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.18130669,15374 -26620,CC(=O)Nc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.20199826,13920 -26636,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3s2)no1,0,0.47962096,3891 -26641,COc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)cc1,0,0.4801314,3877 -26672,Cc1cccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)c1C,1,0.63314474,1688 -26684,COc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O,0,0.5639969,2570 -26764,CSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O,0,0.5353588,2999 -26771,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,0,0.3078859,8487 -26780,Oc1cccc(O)c1O,0,0.25026077,11039 -26817,CCOC(C)OCC,0,0.21179764,13262 -26834,CC(=O)Nc1ccccc1,0,0.18707396,14970 -26836,CCOC(C)=O,0,0.19600914,14314 -26842,Cc1cc(O)ccc1Cl,0,0.28447887,9444 -26847,ClC=C(Cl)Cl,0,0.6746801,1331 -26848,O=C(O)C(Cl)(Cl)Cl,0,0.37551764,6292 -26865,O=C(O)c1cc(O)c(O)c(O)c1,0,0.09813422,21442 -26871,Clc1ccccc1Cl,0,0.37459183,6321 -26878,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,1,0.2557674,10774 -26896,Clc1ccc(-c2cc3ccccc3[nH]2)cc1,0,0.65752065,1462 -26898,Nc1ccccc1C#Cc1ccccc1,0,0.5413256,2908 -26900,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC,0,0.6884007,1212 -26901,CCNC(=S)NNC(=O)c1cccs1,0,0.15103227,17722 -26902,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.21296327,13190 -26914,CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.55569893,2674 -26929,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccc(OC)cc2)c1=S,0,0.42594272,5008 -26933,Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1,0,0.6607755,1430 -26946,COc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O,0,0.7115954,1010 -26979,CC(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.17616434,15761 -27027,O=C(O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1,0,0.25597778,10762 -27033,COc1cc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.57071656,2476 -27046,Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1,0,0.28659016,9349 -27068,Cn1ccc(C(=O)N2CCCc3ccccc32)n1,0,0.19678435,14269 -27081,CCSC(=O)CCCCCCCCCCCO,0,0.23972027,11595 -27106,COc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1,0,0.09735132,21486 -27169,OC1=C(O)c2nc3ccccc3nc21,0,0.6623215,1420 -27192,O=C1CC(c2ccccc2)n2nc(NC(=O)c3ccccc3)nc2N1,0,0.16233344,16852 -27195,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.15937924,17074 -27206,NC(=O)c1ccccc1OCC(=O)O,0,0.09939357,21365 -27218,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2nc[nH]c2c1,0,0.6202466,1860 -27234,COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(OC)c1OC,0,0.5311403,3068 -27238,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.27594236,9833 -27240,Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.10163228,21219 -27251,COC(=O)Oc1cncc(C(=O)O)c1,0,0.0992282,21381 -27261,CCOc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)cc1,0,0.4210042,5136 -27300,Cc1cc(=O)n2[nH]c(C(=O)O)nc2n1,0,0.061612297,22959 -27303,CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2,0,0.45760182,4319 -27344,Nc1nc(NCc2ccccc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.7113134,1012 -27352,Cc1cccc(CSCc2nnc(N)s2)c1,0,0.19377215,14490 -27359,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(F)cc2)s1,0,0.09912597,21388 -27371,CCNC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.25703204,10694 -27391,COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1OC,0,0.2408757,11525 -27418,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.18609315,15053 -27420,O=C(NCCC1=CCCCC1)c1coc(=O)c(Br)c1,1,0.3876258,5947 -27463,CC(C)NC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.1807224,15420 -27472,COc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1,0,0.876969,137 -27477,Cc1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1,0,0.36350217,6651 -27486,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.26282328,10427 -27490,COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1,0,0.5463248,2835 -27501,O=C1NC(=S)N/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.41999277,5158 -27511,CCCc1cc(C(=O)Nc2cc(C)on2)no1,0,0.24793485,11166 -27521,COc1cccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.17225286,16052 -27522,O=C(O)c1ccccc1Nc1ccccc1C(=O)O,0,0.16018195,17010 -27523,CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC,0,0.1790639,15555 -27524,CSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.075296186,22599 -27542,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.13529947,18867 -27576,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.14486861,18182 -27578,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1,0,0.33375868,7565 -27614,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.1130149,20517 -27618,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCc2ccccc21,0,0.20808233,13515 -27625,Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1,0,0.30987114,8419 -27627,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.40285203,5572 -27649,COc1ccc(CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc1,0,0.3284389,7737 -27664,c1ccc(CNc2cnccn2)cc1,0,0.20109192,13976 -27679,Cn1c(CO)cnc1SCc1ccccc1,0,0.21224864,13235 -27684,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1,0,0.6917933,1180 -27688,Cc1ccccc1Cn1cnc2c([N+](=O)[O-])c(C)c(C)cc21,0,0.6228606,1821 -27691,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1,0,0.50132,3535 -27693,COC(=O)CSc1ncc(OC)c(OC)n1,0,0.13390258,18971 -27701,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.38707224,5959 -27706,CCc1cccc(Oc2nn[nH]n2)c1,0,0.13233407,19074 -27709,CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N,0,0.48179471,3841 -27741,CCCC(=O)c1ccc(-c2ccccc2)cc1,0,0.5228215,3191 -27758,COC(=O)c1ccccc1NC(=O)Oc1ccc(C(C)C)cc1,0,0.3580424,6820 -27765,COc1cccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)c1,0,0.41085595,5360 -27778,Fc1cccc(Oc2nc3ccccc3n3cccc23)c1,0,0.72701555,922 -27787,O=S1(=O)C=C(SCc2cccc(Cl)c2)Nc2ccccc21,0,0.4946686,3631 -27825,Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.4412779,4653 -27828,CSc1nc(N)nc(-c2cccs2)c1C#N,0,0.5153568,3300 -27853,Cc1ccc(-n2ncc(N(C)C)c(Cl)c2=O)cc1,0,0.37057602,6437 -27880,CCOC(=O)/C(N)=C/c1ncc(C(F)(F)F)cc1Cl,0,0.33327678,7586 -27882,COC(=O)c1ccc(-n2cncn2)c(F)c1,0,0.13634236,18785 -27912,CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)cc2)C(=O)N(C)C1=O,0,0.7581217,684 -27943,CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1,0,0.6444598,1575 -27952,C[C@H](NC(=O)Cn1cncn1)c1ccccc1,0,0.15367368,17504 -27954,CCCc1nc2cc(CC(=O)OC)ccc2o1,0,0.21055123,13336 -27957,COc1cc(-n2ccnc2SC)c(Cl)cc1Cl,0,0.4292848,4923 -27966,C=CCNc1nc(SC)nc2ccsc12,0,0.3955513,5767 -27973,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(Cl)cc1,0,0.7413222,805 -28043,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)cc1,0,0.2241281,12513 -28045,COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,0,0.1512514,17701 -28077,CCN(CC)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N,1,0.8596523,187 -28084,Cc1cccc(Cn2cnc3sccc3c2=O)c1,0,0.3821975,6094 -28097,C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.53329015,3030 -28105,Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,0,0.4786832,3910 -28120,FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1,0,0.5456126,2842 -28183,COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)c(OC)c1,1,0.8304264,298 -28186,Cc1ccc(C)n1-c1nccc(-c2cccs2)n1,0,0.45731473,4324 -28194,COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(C)cc3)C2=O)cc1,0,0.70926565,1035 -28218,CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.3364129,7473 -28221,CCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O,0,0.15326832,17543 -28265,O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl,0,0.4833536,3817 -28272,CN1OC(COC(=O)c2ccc(Cl)cc2Cl)CC1c1ccccc1,0,0.21207024,13246 -28273,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccccc1,0,0.84913284,223 -28274,O=C(Nc1ccc(Cl)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.8669737,162 -28285,O=C(c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O)N1CCOCC1,0,0.20813872,13511 -28295,CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.28112,9576 -28320,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(Cl)cc1,0,0.79813886,442 -28343,O=C1CCCN1CC(O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.25894403,10604 -28355,Cc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1,0,0.69836336,1114 -28361,O=C(CCl)NNc1cccc(Cl)n1,0,0.7312149,882 -28364,CN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.20409968,13772 -28396,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.6763799,1313 -28400,COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,0,0.19966346,14080 -28418,Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc(C(F)(F)F)c1,0,0.7332067,866 -28420,CCn1c(SCc2ccc(C)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,1,0.35924077,6788 -28427,Cc1ccc(C(=O)NNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.27887058,9700 -28431,Clc1ccc(-c2nnc3n2CCCC3)cc1Cl,0,0.317329,8138 -28434,N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1,0,0.89307284,95 -28446,CNc1nc(Sc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,0,0.5738745,2435 -28459,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O,0,0.37862465,6201 -28508,CC(=O)N/C(=C/c1ccccc1)C(=O)NCCO,0,0.11146231,20620 -28518,CCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1,0,0.39937696,5677 -28544,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1ccncc1,0,0.5442032,2865 -28546,Cc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C,0,0.69275606,1168 -28554,Cc1ccc(-c2csc(N(Cc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0,0.7631022,644 -28555,Cc1c(Cl)cccc1NC(=O)CN1CCC(NC(=O)C2CCCCC2)CC1,0,0.123761706,19711 -28598,CN(C)c1ccc(C2NCC(CCl)O2)cc1,0,0.49105763,3689 -28615,N/C(CN1CCCC1=O)=N\OC(=O)c1ccccc1Cl,0,0.1222269,19845 -28647,COc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.26424858,10358 -28648,COc1ccc(-n2c(-c3cccc(C)c3[N+](=O)[O-])n[nH]c2=S)cc1,0,0.41192833,5334 -28668,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1,1,0.8041997,410 -28680,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1C,0,0.29146233,9155 -28699,CCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1,0,0.4081545,5433 -28729,CCCCCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.1714167,16130 -28751,Cn1cc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1,0,0.7298461,891 -28757,COc1ccc(/C=N/NC(=O)c2nonc2C)cc1,0,0.4180761,5196 -28760,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC,0,0.16710398,16474 -28763,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1,0,0.636123,1653 -28783,Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.60020417,2107 -28786,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1C(F)(F)F,0,0.36699298,6532 -28809,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,0,0.7700746,593 -28820,O=C(Cc1ccccc1)NNC(=O)c1cccs1,0,0.16200486,16879 -28857,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccccn1,0,0.21523666,13056 -28875,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccc(Cl)cc1,0,0.24013151,11568 -28910,CSc1ccc(Cl)c(C(=O)NCCOc2ccccc2)c1,0,0.17990203,15488 -28924,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)C(C)C)c1ccccc1,0,0.1865531,15023 -28929,COc1ccc(C(=O)Oc2cc(/C=N/NC(N)=S)ccc2OC)cc1,0,0.5425709,2890 -28955,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,0,0.41954476,5167 -28961,CC1(C)CC(O)CC(C)(C)N1CC(O)COCCOc1ccc(Br)cc1,0,0.34678373,7158 -28967,Cc1c(/C=C/C(=O)c2ccccc2)cnn1C,0,0.8419071,262 -28975,CCOC(=O)C(NC(=O)CC)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F,0,0.12036606,19993 -28977,COC(=O)/C=C/C(=O)NCc1ccco1,0,0.2652266,10310 -29006,CCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1,0,0.5367406,2978 -29008,Cc1ccc(CSc2nnc3c(n2)OC2(Nc4ccccc4-3)C(=O)Nc3ccc(F)cc32)cc1,0,0.5688359,2505 -29017,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C,0,0.48452437,3804 -29023,Cc1cccc(Sc2c([N+](=O)[O-])ncn2C)n1,0,0.40170324,5605 -29063,Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C,0,0.2739445,9921 -29092,CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1,0,0.21748398,12937 -29110,CCCCCCNCc1cccc(Br)c1,0,0.5148718,3306 -29115,Cn1nnnc1SCc1ccccc1[N+](=O)[O-],0,0.2084173,13490 -29129,Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C,0,0.38560167,5999 -29131,Cc1ccc(C)c(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)c1,0,0.26790282,10176 -29141,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccccc1,0,0.09891647,21402 -29186,COC(=O)c1onc(-c2c(C)cc(C)cc2C)c1C(=O)OC,0,0.38885605,5914 -29202,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.18008587,15466 -29208,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.08830812,22020 -29243,CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C,0,0.52884585,3102 -29255,CCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC,0,0.34805307,7112 -29275,CC(C)C(=O)Nc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.43426865,4810 -29285,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.3135254,8255 -29288,CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1,0,0.37913337,6181 -29299,COc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C,0,0.29494873,9022 -29305,CCOc1c2ccc(C(=O)NCCc3cccs3)cc2nn1CC,0,0.15306614,17562 -29307,CCN(C(=O)c1ccc2c(OC)n(CC)nc2c1)c1ccc(OC)cc1,0,0.3345684,7539 -29336,CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.106259376,20953 -29343,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.59803957,2133 -29344,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.59862095,2130 -29353,CCOc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.09829123,21435 -29363,O=C(NCCc1cccs1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.1676199,16418 -29372,Cn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccc(Cl)cc21,0,0.25069407,11018 -29382,CCCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.096610345,21544 -29387,O=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.07851341,22477 -29411,Cc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,1,0.64590603,1563 -29418,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.7603326,665 -29441,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,0,0.66002035,1436 -29480,Cc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1C,0,0.081155546,22356 -29506,CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.23201287,12042 -29526,Cc1ccccc1SCc1noc(C(=O)NC(C)C)c1C(=O)O,0,0.10027785,21317 -29538,C=CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.08198287,22321 -29555,CN(C)c1ccc(NC(=S)N(CCc2ccccc2)C2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1,0,0.6023788,2087 -29556,COc1ccc(CCNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1,0,0.2715323,10019 -29560,COCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.29894617,8847 -29565,CCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC,0,0.19919537,14109 -29577,CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1CCOC,0,0.25078538,11011 -29585,CCOc1c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2nn1CC,0,0.22596502,12401 -29586,COC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O,0,0.13419886,18943 -29604,O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12,0,0.7675636,611 -29653,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1,0,0.32332903,7901 -29684,COc1ccc(OC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.43040094,4892 -29735,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.34804824,7113 -29748,CCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1,0,0.26338044,10405 -29762,Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.33849695,7407 -29767,Cc1ccc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2c1,0,0.51443434,3314 -29824,CC(C)OC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.30564517,8570 -29864,C=CCC(CC=C)(NC(=O)c1ccccc1)c1ccccc1,0,0.42036927,5147 -29872,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(N)=O,0,0.6286491,1749 -29878,CCc1nnc(N/N=C/c2ccccc2Cl)n1N,0,0.36922172,6468 -29893,COc1ccc(N2CCN(C(=O)CSc3ncnc4scc(-c5ccc(C)cc5)c34)CC2)cc1,0,0.6298907,1734 -29910,CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.25406477,10844 -29920,CN1CCc2c(sc(N)c2C(N)=O)C1,0,0.25338364,10879 -29928,C=CCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,0,0.07968352,22422 -29935,COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1,0,0.40666297,5477 -29948,CC(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.31064358,8373 -29963,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccccc1,0,0.15260348,17598 -29980,Clc1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.23900111,11640 -30002,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCCO,0,0.08504764,22190 -30016,CNC(=S)NNC(=O)Cc1ccccc1,0,0.17755266,15655 -30064,COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1OC,0,0.2407912,11532 -30077,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(F)cc1,0,0.46216545,4225 -30092,C#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1,0,0.39862216,5698 -30100,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccn1,0,0.1492416,17849 -30102,COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1,0,0.57203823,2452 -30111,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1,0,0.26634836,10259 -30130,COc1ccc(C(NC(=O)/C=C\c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.7508149,739 -30163,CCOc1ccc(C(=O)NC2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.11689365,20265 -30180,Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1,0,0.7528313,725 -30201,Cc1ccccc1NC(=O)C(=O)NCc1ccccn1,0,0.10839252,20824 -30216,O=C(Cc1ccc(Cl)cc1)NCCCn1ccnc1,0,0.15509526,17404 -30221,Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)c1,1,0.19473417,14413 -30230,N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O,0,0.5483264,2792 -30236,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.170285,16210 -30238,Cc1ccccc1NC(=O)c1csc2c1CCCC2,0,0.33513948,7515 -30251,Cc1ccc(C(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1,0,0.34298858,7267 -30252,CCCNC(=S)NC1CC2CCCC(C1)N2CC(C)C,1,0.21079494,13319 -30253,Cc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c(C)c1,0,0.24254267,11435 -30282,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1,0,0.35291305,6961 -30322,COCCN(Cc1cc2cc(C)c(C)cc2nc1Cl)C(=O)Nc1ccccc1,0,0.528145,3113 -30324,Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1,0,0.508286,3408 -30325,CCOC(=O)CNC(=O)CSc1nc(Cc2cccs2)nc2ccccc12,0,0.5087125,3399 -30419,CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSC1=NCCS1,0,0.57737166,2390 -30426,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1,0,0.74336106,786 -30429,COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1,0,0.51625514,3285 -30431,CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccc(F)c1,0,0.8220064,331 -30434,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.1531403,17552 -30468,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl,0,0.35059628,7026 -30471,CN1CCN(C(=S)NCCc2ccccc2)CC1,0,0.13057488,19210 -30487,COc1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1,0,0.34060135,7339 -30491,CCc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12,0,0.50309736,3493 -30508,CCc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1,1,0.53430575,3015 -30511,Fc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.57902366,2371 -30560,O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.10326936,21103 -30569,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.09139364,21846 -30618,CCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F,0,0.2591976,10591 -30644,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,0,0.22520745,12454 -30666,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)c(C)c1,1,0.13549629,18849 -30677,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1C,0,0.44263095,4625 -30686,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1ccc2c(c1)OCO2,0,0.2202003,12761 -30696,C/C(=N/NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccccc1,0,0.45909104,4289 -30697,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccco3)C2=O)cc1,0,0.41025168,5372 -30698,O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12,0,0.6743672,1334 -30702,CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.13497506,18888 -30718,CC(C)Cn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.38820133,5933 -30742,COc1ccc(N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3)CC2)cc1,0,0.35870987,6803 -30749,CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1,0,0.6419985,1597 -30753,NC(=S)c1cc2ccc(O)cc2oc1=O,1,0.44612157,4558 -30756,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1,0,0.2965352,8941 -30768,CC(=O)Nc1cccc(-c2csc(Nc3ccccn3)n2)c1,0,0.44961956,4483 -30778,Cc1cc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c(C)c1,0,0.44019252,4679 -30780,Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1,0,0.5869002,2261 -30791,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)c(C)c1,0,0.124866925,19627 -30812,O=Cc1nc(-c2ccccc2Cl)n2ccccc12,0,0.5793923,2363 -30813,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.35064277,7025 -30830,Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.27738404,9768 -30835,O=C(N/N=C/c1ccc(O)cc1)c1csc2ccccc12,0,0.62823105,1753 -30839,COc1cc(CNCc2cccs2)ccc1OCC(=O)NC(C)(C)C,0,0.3206623,8010 -30845,Cn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.16478944,16665 -30856,CS(=O)(=O)N(CC(=O)N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br,0,0.2843493,9452 -30928,COc1ccc(CCCc2nnc(SCC(=O)N/N=C\c3ccc(O)c(OC)c3)o2)cc1C,0,0.2973062,8909 -30941,O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1,0,0.6357553,1656 -30967,CC(C)C1S/C(=N/N=C/c2cccs2)NC1=O,0,0.31444657,8233 -30972,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cc(C)cc2C)cc1,0,0.5922084,2203 -30992,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1,0,0.31001973,8407 -31019,N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.35085493,7021 -31039,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.28397447,9467 -31051,CO/N=C\CC(=O)Nc1ccc(F)cc1,0,0.20912947,13441 -31065,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.15622227,17311 -31077,CS(=O)c1ccccc1COC(=O)Nc1cccc(Cl)c1,0,0.24362916,11381 -31102,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.25760105,10668 -31110,CN(C)/C=C(/C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1,0,0.40031642,5642 -31115,CCOC(=O)C(C)Sc1snnc1C,0,0.17651065,15731 -31127,FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1,0,0.20731233,13583 -31128,CNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.21729402,12948 -31140,NC(=S)Nc1cccc2cccnc12,0,0.3456472,7185 -31163,NNC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.59485793,2170 -31165,O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.36421463,6625 -31182,CCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1,0,0.22361247,12554 -31191,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.16140626,16920 -31230,CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O,0,0.2886618,9269 -31231,CCCC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.110308446,20694 -31232,CCC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.16631122,16534 -31269,CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.3232551,7902 -31270,CCOC(=O)CSc1ncc(-c2ccccc2)cn1,0,0.17605586,15773 -31271,Cc1snc(SCC(=O)c2ccc(Cl)cc2)c1C#N,0,0.5896426,2233 -31275,N#Cc1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1N,0,0.6000064,2110 -31280,Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2,0,0.33696613,7458 -31283,COC(=O)c1cc2c(s1)-c1ccccc1CC2,0,0.5040113,3472 -31284,O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1,0,0.43637303,4758 -31302,CCn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.36596107,6570 -31303,COC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1,0,0.24477884,11324 -31309,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.22630478,12372 -31337,CC(C)N=C(Nc1ccccc1)c1cccnc1,0,0.30037338,8776 -31353,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl,1,0.75962996,674 -31357,Cc1cccc(-n2ncc(C#N)c2-n2cccc2)c1,0,0.45614704,4355 -31373,Clc1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1,1,0.79938245,435 -31385,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccccc1,0,0.47975883,3888 -31386,COC(=O)c1sc2ncccc2c1OCc1c(Cl)cccc1Cl,0,0.7322868,875 -31412,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.23199344,12045 -31434,COc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,0,0.20841637,13491 -31470,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.11105195,20640 -31482,COc1ccccc1NC(=O)c1nn(-c2ccc(F)c(F)c2)ccc1=O,0,0.21696855,12973 -31487,COc1ccc(C(=O)c2ccc(CC#N)s2)cc1,0,0.46625853,4149 -31493,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl,1,0.82931536,303 -31497,O=C(Nc1ccc(Cl)c(Cl)c1)c1csc(-c2ccccc2)n1,0,0.80757827,394 -31513,CC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.20141602,13959 -31532,CCNC(=O)n1nccc1C(C)Oc1ccc(Cl)cc1,0,0.12110738,19938 -31540,C#CCONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.20575257,13677 -31541,O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1,0,0.6846733,1238 -31562,FC(F)(F)c1cc(Sc2ccccc2)nc(-c2ccccn2)n1,0,0.62885255,1744 -31577,CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12,0,0.47977254,3887 -31579,O=C(c1ccc(Cl)cc1)c1cnc(-c2ccc(Cl)cc2)s1,0,0.81493145,364 -31584,O=C(NCCc1cccs1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.27477533,9878 -31608,FCCCOc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.7048552,1070 -31621,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1,0,0.5995802,2119 -31624,CCOC(=O)c1noc(C)c1C(=O)Nc1cccc(F)c1,0,0.28591064,9385 -31625,COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1,0,0.78003216,539 -31633,COC(=O)C1=C(C)N(Cc2ccc(OC)c(OC)c2)C(=O)C1,0,0.15190549,17653 -31651,COCCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.1335196,18994 -31658,CCCCOc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,1,0.48440924,3806 -31692,COC(=O)c1sc2ncccc2c1OCc1ccccc1Cl,0,0.6436379,1584 -31696,COC(=O)CC(NS(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.22768769,12287 -31790,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C,0,0.40361607,5556 -31799,CON/C=C(\C=Nc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.64158034,1606 -31818,C/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1C,0,0.66314554,1416 -31828,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.63983727,1619 -31846,C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C,0,0.45096114,4462 -31848,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,0,0.6117479,1967 -31849,CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1,0,0.7383941,832 -31851,O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl,0,0.21677922,12980 -31859,C#CCn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1,0,0.7853358,522 -31860,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.26827303,10157 -31880,CNc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.24449235,11336 -31883,O=C(Nc1ccc(Cl)cc1Cl)C1CCC(=O)N1Cc1ccccc1Cl,0,0.30749196,8495 -31893,CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC,0,0.3959571,5759 -31919,Cc1cc(C)c(S(=O)(=O)c2c(C)cccc2C)c(OCC(C)C)n1,0,0.5739316,2434 -31933,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)o1,0,0.5129617,3342 -31939,O=C(NNC(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.2919574,9128 -31943,Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1,0,0.593965,2181 -31972,CCc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(C(C)(C)C)cc4)nnc3c2c1,1,0.62185687,1835 -31975,CSCc1cc(N(C)C)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.4418848,4640 -32007,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1,0,0.19818668,14167 -32016,CCOC(=O)C(C(=O)NCc1ccc(C)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.38222313,6092 -32022,Cc1ccccc1NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1,0,0.6317383,1711 -32023,O=C(NC1CCSC1=O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.33937442,7381 -32031,Cc1ccc2cccnc2c1NC(=S)NC(=O)c1ccccc1,0,0.46543637,4161 -32067,CC(C)NC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,0,0.26693648,10227 -32086,Cc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl,0,0.24851695,11133 -32088,COc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1,0,0.34474918,7204 -32099,O=C(Cc1ccccc1)NCCS(=O)c1ccc(Cl)cc1,0,0.16308407,16794 -32100,O=C(Cc1ccc(Cl)cc1)NCCS(=O)c1ccc(Cl)cc1,0,0.2555874,10784 -32136,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1cccc(C(F)(F)F)c1,0,0.41394913,5285 -32146,CCOC(=O)CSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.69547546,1143 -32154,CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.46735707,4121 -32186,Cc1cc(C)cc(Oc2ccccc2C=O)c1,0,0.62531525,1788 -32187,CCc1ccc2nc3n[nH]c(N)c3cc2c1,0,0.5796422,2361 -32215,Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,0,0.7518822,731 -32244,Clc1ccc(OCc2cc(-c3ccccc3)no2)cc1Cl,0,0.69299495,1165 -32259,Cc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1,0,0.81609684,356 -32273,O=C(O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.21196552,13252 -32278,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1,0,0.5784907,2377 -32290,CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1,0,0.44892398,4497 -32292,COc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1,0,0.39550918,5769 -32293,N#Cc1cc(-c2ccccc2)c[nH]c1=O,0,0.4003048,5643 -32304,CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC,0,0.120511055,19983 -32309,Cc1snc(S(=O)(=O)Cc2c(Cl)cccc2Cl)c1C#N,0,0.7777982,552 -32312,N#Cc1cc(-c2cccc(Cl)c2)c[nH]c1=O,0,0.51154965,3362 -32320,Cc1[nH]ccc(=O)c1OCc1ccccc1,0,0.30305362,8666 -32325,Cn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S,0,0.18002965,15474 -32338,Cc1cccc(C)c1NC(=O)N1C(C(=O)O)CSC1C(=O)O,0,0.13514982,18874 -32344,Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)cc1,0,0.46967292,4075 -32353,O=C(O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2,0,0.32734448,7772 -32357,O=C(O)C1CC(O)CN1C(=O)c1ccco1,0,0.17754456,15656 -32363,COCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.37218142,6382 -32402,CN=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1,0,0.62040126,1858 -32424,ONC(=Nc1ccccc1)c1ccc(Cl)cc1,0,0.45525235,4374 -32436,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccccc1,0,0.46195218,4230 -32443,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl,0,0.092004195,21812 -32450,COc1ccc(N=Cc2c[nH][nH]c2=O)cc1,0,0.37979904,6167 -32489,CSc1nc(Oc2ccc(F)cc2F)cc(C(F)(F)F)n1,0,0.5130413,3340 -32490,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccccc1,0,0.60964626,1995 -32496,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cc1,0,0.5407397,2920 -32514,O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccccc1,0,0.27457604,9888 -32523,N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)[nH]c1=O,1,0.8014655,427 -32539,N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1,0,0.89868075,84 -32545,Cc1ccc(Oc2nn[nH]n2)cc1,0,0.14016548,18526 -32558,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1,0,0.40205103,5596 -32569,O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1,0,0.6462594,1559 -32586,CCn1c(SCc2cccc(OC)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.4932836,3647 -32612,COCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.41794705,5198 -32613,CN(C)CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.43665227,4752 -32617,CNc1c([N+](=O)[O-])cnn1-c1ccccc1Cl,0,0.3139847,8241 -32642,CSc1nc(C)c(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]1,0,0.33291924,7601 -32653,COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.21665989,12990 -32670,CNC(=O)c1nn(-c2ccccc2)ccc1=O,0,0.14022772,18521 -32728,NC(=O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.29540622,8994 -32758,Cc1ccc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])cc1,0,0.5515116,2750 -32772,C=CCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.06986707,22765 -32774,Cc1ccc(NC(=O)c2ccccc2CCc2ccccc2)c(C)c1,0,0.54671526,2826 -32782,Cc1ccc(C)c(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,0,0.40489358,5522 -32790,COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O,0,0.70765007,1043 -32826,O=C(NN1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5588574,2632 -32842,O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1,0,0.5173025,3274 -32843,COc1ccc(CCN(C)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC,0,0.5518926,2744 -32846,CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.2180977,12900 -32851,CC(CN1CCN(c2ccccc2)CC1)c1ccccc1,0,0.35702065,6844 -32870,O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.4523021,4438 -32871,O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccccn1,0,0.31731746,8139 -32901,CC(C)C(=O)NNc1nc2ccccc2s1,0,0.27745494,9766 -32908,Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1,0,0.6065749,2039 -32932,Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.61129117,1973 -32936,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1,0,0.15586063,17347 -32937,Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1,0,0.2771059,9781 -32948,CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1,1,0.7906085,486 -32970,CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1,0,0.16499229,16648 -32981,CCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.61714995,1902 -33008,CC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.34438622,7215 -33044,CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(O)cc1)c1ccccc1,0,0.27371663,9936 -33047,O=C(NCC1(c2ccccc2)CCCC1)c1cccc(Br)c1,0,0.32364672,7880 -33058,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.17303823,15987 -33067,COc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1,0,0.5455834,2843 -33070,CCN(Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1,0,0.3867767,5967 -33080,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Cl)c(Cl)c1,0,0.26647818,10250 -33087,Cc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.32723683,7774 -33100,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4)CC3)cc21,0,0.23563738,11842 -33166,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1,0,0.50531626,3452 -33170,CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,0,0.6105352,1980 -33176,COc1ccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.2684384,10145 -33182,Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1[N+](=O)[O-],0,0.12767977,19414 -33184,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1,0,0.17171985,16105 -33191,CCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.16313997,16785 -33202,CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.21281473,13199 -33228,Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2ccccc2)cc1,0,0.6234262,1817 -33237,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.30377263,8640 -33240,CCOc1cc(C2CC(=O)c3c(ccc4ccccc34)N2)ccc1O,0,0.658713,1451 -33253,COc1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1,0,0.69629556,1134 -33293,COc1cccc(CNCc2ccc(SC)cc2)c1OC,0,0.42948437,4917 -33296,O=C1Nc2ccc([N+](=O)[O-])cc2C1(O)N1CCCCC1,0,0.11952412,20058 -33307,CCCNC(=S)Nc1cccc(Cl)c1C,0,0.27949876,9661 -33308,CN(CCO)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.04481943,23202 -33314,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)cc1,0,0.44856507,4503 -33320,CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.24394137,11355 -33334,CCOc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1,0,0.42946312,4918 -33340,COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1,0,0.5934913,2189 -33341,COc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C,0,0.36877897,6481 -33351,CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O,1,0.7805457,538 -33369,COc1cc(C(=O)N2CC(C)OC(C)C2)c([N+](=O)[O-])cc1OC,0,0.1532451,17545 -33378,COc1cc(OC)cc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.21467845,13088 -33380,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1,0,0.8226946,327 -33410,C(=N/Nc1ccccc1)\c1ccc(N2CCOCC2)cc1,0,0.3860937,5985 -33412,COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.5855991,2277 -33433,Cc1ccc(S(N)(=O)=O)cc1NC(=O)C1CC2CCC1C2,0,0.19011569,14735 -33445,Cn1c(SCC(=O)N/N=C/c2cccs2)nc2ccccc21,0,0.52460545,3165 -33471,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1,0,0.29961076,8809 -33472,Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1,0,0.36411542,6626 -33489,C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.18193339,15337 -33528,C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O,0,0.57435983,2427 -33529,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S,0,0.7193159,969 -33574,CC(C)(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.2450871,11310 -33586,Cc1c(NC(=S)N/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3686538,6487 -33604,COc1ccccc1CCNCc1ccc(OC)c(OCc2ccccc2)c1,0,0.55248237,2732 -33622,C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N/N=C/c1ccco1,0,0.5906258,2220 -33634,O=C(NCCO)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.13778917,18689 -33641,CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-],0,0.2096761,13400 -33649,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)Cc2ccccc2)cc1,0,0.32948828,7705 -33659,Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccccc3)c2n1,0,0.63572544,1657 -33682,CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.62049675,1856 -33700,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1,1,0.8884415,101 -33702,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccccc2)cs1,1,0.77235544,584 -33726,COc1ccccc1NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1,0,0.60758847,2024 -33741,Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1,0,0.4393244,4700 -33751,CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccccc1[N+](=O)[O-],0,0.29990956,8795 -33770,O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22649147,12362 -33775,COc1ccc(NC(=S)NCCc2c[nH]c3ccc(OC)cc23)c(OC)c1,0,0.36371082,6641 -33783,Cc1cc(C)nc(N/C(=N/S(=O)(=O)Cc2ccccc2)Nc2ccccc2)n1,0,0.3960573,5755 -33791,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(F)cc1,0,0.5975141,2143 -33792,O=C(N/N=C/c1ccccc1Cl)c1ccc(F)cc1,0,0.4354019,4782 -33801,Cc1ccc(C)c(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.31234318,8304 -33809,COc1cccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1,0,0.8023667,421 -33815,Cc1cccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)c1,0,0.09536242,21614 -33825,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.18364348,15221 -33832,Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.45579857,4363 -33846,CCCCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.3602519,6745 -33866,Cc1c(N=Cc2ccc(Br)s2)cccc1[N+](=O)[O-],0,0.6638547,1409 -33932,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(OC)cc2)cc1,0,0.4570783,4331 -33961,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.51399744,3319 -33979,Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21,0,0.6321054,1701 -33992,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1,0,0.16931342,16290 -33994,O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1,0,0.84074455,267 -33999,O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.38085508,6134 -34002,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1,0,0.2257725,12414 -34049,Cc1c(Cc2ccccc2)sc(NC(=O)Cc2ccccc2)c1C(N)=O,0,0.6847755,1237 -34065,COc1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0,0.48020232,3874 -34082,COc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1,0,0.7365848,844 -34099,Fc1cccc(CCNCc2ccccn2)c1,0,0.19864658,14140 -34104,COc1ccccc1C1(CC(=O)Nc2nccs2)CCOC(C(C)C)C1,0,0.15001112,17788 -34109,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1,0,0.7968703,450 -34118,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(F)cc2)cc1,0,0.31435037,8234 -34122,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,0,0.45825976,4303 -34136,Cc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.2796312,9658 -34175,S=C(Nc1ccc(Br)cc1)N1CCN(C2CCCCC2)CC1,0,0.22443399,12495 -34222,O=C(COc1ccccc1)NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl,0,0.26982808,10084 -34230,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1,0,0.15382628,17493 -34235,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.76374906,638 -34254,O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.3354379,7506 -34255,CCCCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.5110081,3368 -34276,CC(C)CC(=O)NC(=S)NCCc1ccccc1,0,0.15646014,17297 -34296,Fc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.33679062,7464 -34308,COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC,0,0.426237,5003 -34330,COc1ccc(C(=O)/C=C/NCc2ccc(C)cc2)cc1,1,0.78885186,491 -34331,C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1,0,0.69371474,1161 -34333,CCCc1sc(N)nc1-c1ccc(C)cc1,0,0.4572462,4325 -34344,C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-],1,0.5000073,3551 -34358,CC1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1,0,0.8166795,352 -34363,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.46866244,4092 -34378,Cc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.28669816,9341 -34402,O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1,0,0.66218626,1422 -34404,CCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.22196914,12645 -34445,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1cc(C)cc(C)c1,0,0.3508184,7022 -34468,O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1,0,0.64496106,1571 -34470,CC(C)c1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.534034,3017 -34488,CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.4728499,4018 -34510,CCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.6065193,2040 -34540,CCOP(=O)(OCC)C(O)c1ccc(OC)c(OC)c1,0,0.14966336,17815 -34555,Cc1nnc(SCc2ccc(F)cc2)n1NC/C=C/c1ccccc1,0,0.38204464,6100 -34557,Clc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1,0,0.79864913,440 -34564,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1,0,0.6548684,1479 -34565,NC(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1,0,0.17136338,16137 -34576,Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O,0,0.5203473,3230 -34589,CC(C)(C)c1sc(N)nc1-c1ccccc1,0,0.32304066,7909 -34616,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,0,0.44017833,4680 -34620,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1,0,0.4258827,5009 -34652,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.17381006,15928 -34656,CN(C)CCOCCOc1ccccc1-c1ccccc1,0,0.3501929,7040 -34660,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,1,0.70127153,1089 -34669,CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C,0,0.8835525,112 -34684,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1,0,0.3311207,7656 -34704,O=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1,0,0.6272852,1761 -34707,CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1,0,0.5380886,2955 -34733,Cc1ccc2c([N+](=O)[O-])c(C)ccc2n1,0,0.45597288,4358 -34769,CCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,0,0.18639526,15034 -34778,COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1,0,0.51934797,3248 -34791,N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.18528232,15110 -34803,C=CCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.52441,3168 -34822,CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c1,1,0.7654091,631 -34824,Cc1cccnc1NC(=S)NC(=O)c1cncc(Br)c1,0,0.23387696,11938 -34828,COC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.56507516,2552 -34856,COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1F,1,0.76823807,607 -34859,Cc1cc(C)cc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1,0,0.2639583,10372 -34864,O=C(NCc1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.088082984,22036 -34869,Cc1ccc(C)c(NC(=S)N2CCCCCC2)c1,0,0.21718366,12955 -34870,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1c[nH]c2ccccc12,0,0.46552315,4158 -34878,CCc1ccc(/C=C/C(=O)c2c(C)cc(C)[nH]c2=O)cc1,1,0.93291664,32 -34898,CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21,0,0.2550099,10804 -34901,CC(C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)N1CCCCC1,0,0.26668817,10240 -34909,CCOc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.62453043,1798 -34917,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCc1ccccc1,0,0.25397733,10851 -34919,COc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1,0,0.6322656,1698 -34933,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1,0,0.3545361,6913 -34945,CN=C(Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O,0,0.24102646,11519 -34982,Cc1cccc(/C(N)=N/OC(=O)Cc2cccs2)c1,0,0.23308899,11972 -34995,CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S,0,0.4627043,4217 -35005,CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1,0,0.21190104,13256 -35035,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.26623926,10264 -35036,Cc1cc(O)c(C(C)C)cc1NC(=O)c1cccc(Cl)c1,0,0.5548715,2682 -35039,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1,0,0.18021354,15455 -35076,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)cc1,0,0.31720087,8143 -35086,CSc1ccccc1NC(=O)COc1ccccc1Cl,0,0.29421306,9045 -35094,Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2,0,0.39364418,5816 -35095,O=C(CN1CCN(c2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.17195107,16084 -35102,O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.76327604,643 -35119,Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1,0,0.62389785,1809 -35132,CCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.80231124,422 -35141,CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C,0,0.41750377,5212 -35142,CC(=O)Nc1cc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)ccc1C,0,0.40491408,5521 -35147,Cc1ccc(Cl)c(OCCCCN(C)Cc2ccccc2)c1,0,0.48518962,3794 -35158,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cccs2)C1=O,0,0.6706938,1357 -35170,Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c(C)c1,0,0.50678617,3431 -35173,Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.53335947,3029 -35185,Cc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1,0,0.5330828,3034 -35195,Cc1ccccc1NC(=S)NCCc1ccccn1,0,0.16176292,16893 -35219,CCCCN(CCCC)CC1OCc2ccccc2CO1,0,0.2933952,9076 -35226,CC1CN(CCCOc2ccccc2[N+](=O)[O-])CC(C)O1,0,0.25950587,10572 -35227,CCC(=O)Nc1cc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)ccc1C,0,0.59899485,2125 -35250,O=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.3249433,7834 -35270,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Br)s1,1,0.50006443,3547 -35280,COc1ccccc1C(=O)Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1,0,0.80737346,395 -35290,CCOC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.24790707,11167 -35297,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1,0,0.81822205,349 -35333,N/C(Cc1ccc(Cl)c(Cl)c1)=N\OC(=O)c1cccs1,0,0.38415202,6039 -35338,Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.75289464,724 -35339,COc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1,0,0.4512696,4456 -35343,CCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.19558114,14341 -35344,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1,0,0.4772335,3937 -35351,Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.375406,6295 -35376,COc1cc2c(cc1C)/C(=N\NC(=O)c1cccc(F)c1)CCC2,0,0.60820127,2017 -35377,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1,0,0.2792572,9677 -35385,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.3806751,6139 -35394,Cn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1,0,0.31808722,8114 -35402,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.43696776,4746 -35414,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.5041013,3469 -35447,N/C(=N\OC(=O)Cc1cccs1)c1ccccc1,0,0.2581096,10640 -35449,CCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1,0,0.30891272,8454 -35452,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.17415896,15898 -35461,CCC(C)C1NC(=S)N(Cc2ccccc2)C1=O,0,0.23440601,11911 -35467,CC(C)NCCCOc1ccc(Cl)cc1Br,0,0.3327182,7611 -35474,CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.35418847,6922 -35479,CCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1,0,0.40687883,5469 -35504,CC(C)C(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.2813262,9565 -35516,CCOC(=O)N1CCN(C(=O)CSCc2ccc(C)cc2)CC1,0,0.13612674,18797 -35547,COc1ccc(-c2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1,0,0.5590192,2629 -35566,O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.3164812,8168 -35573,O=C1C(Cc2ccc(O)cc2)NC(=S)N1c1ccccc1,0,0.36499035,6605 -35576,Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.56962144,2495 -35579,COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1,0,0.17814018,15618 -35590,O=[N+]([O-])c1ccccc1OCCCN1CCOCC1,0,0.23961066,11601 -35624,Cc1cc(Br)ccc1OCCCCNC(C)(C)C,0,0.52783287,3122 -35649,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,0,0.49813196,3584 -35683,CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.22249977,12615 -35696,CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1,0,0.20098759,13982 -35699,COc1cccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1OC,0,0.32876703,7725 -35707,CCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC,0,0.39137557,5863 -35713,O=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1,0,0.37810114,6215 -35724,O=S(=O)(c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1)N1CCOCC1,0,0.3720152,6388 -35734,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2)CC1,0,0.18711528,14965 -35753,CCc1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.44570678,4571 -35760,CCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1,0,0.30695513,8512 -35765,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.13504417,18881 -35786,CC(/C=N/NC(=O)C(O)c1ccccc1)=C\c1ccccc1,0,0.6235331,1812 -35796,CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.77900803,543 -35807,CCCCCC(=O)N/N=C/c1cccs1,0,0.21600914,13023 -35814,COc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1Br,0,0.20486934,13732 -35838,CCCCCC(=O)N/N=C(\C)c1ccccn1,0,0.17928511,15533 -35859,COC(=O)c1sccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.49490985,3629 -35868,O=C(O)CC1S/C(=N\N=C/c2ccccc2)N(c2ccc(O)cc2)C1=O,0,0.58564246,2276 -35872,CCCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.20989902,13377 -35883,CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O,0,0.374481,6323 -35899,COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1Cl,0,0.7448139,781 -35902,COc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1,0,0.40146235,5613 -35919,Brc1ccc(OCCOCCOc2cccc3cccnc23)cc1,0,0.6049343,2056 -35982,Cc1cccc(NC(=S)NCc2ccccn2)c1,0,0.16780767,16402 -35991,C=CCNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.80181473,425 -35994,COc1cc(OC)cc(C(=O)NC(=S)NCCc2ccccc2)c1,0,0.2733796,9950 -36002,COc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)O,0,0.35247776,6978 -36018,O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1,0,0.7905819,487 -36029,Cc1cc(OCC(=O)O/N=C(\N)Cc2cccs2)ccc1Br,0,0.2614,10484 -36094,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,0,0.3339328,7559 -36105,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1,0,0.566719,2529 -36118,COc1ccc(C(=O)c2ccc(Br)cc2)c2ccccc12,1,0.8375305,278 -36120,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])c1,0,0.76739717,612 -36123,NC(=O)/C=C\C(=O)Nc1cccc(C(F)(F)F)c1,0,0.6420192,1596 -36128,O=C(Nc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,1,0.16326384,16778 -36136,Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1C,0,0.33891103,7400 -36138,Cc1ccsc1/C=C1\SC(N2CCOCC2)=NC1=O,0,0.4697298,4074 -36169,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.061571185,22960 -36175,N/C(=N\OC(=O)CCc1ccccc1)c1ccc(Br)cc1,0,0.35055947,7031 -36182,Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1,0,0.73637366,848 -36199,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.53442955,3012 -36221,CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1,0,0.6272837,1762 -36251,O=C(CCCC(=O)OCC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.16836661,16355 -36260,CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.19551748,14347 -36322,COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1OC,0,0.60046303,2105 -36362,Cc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F,0,0.5188049,3257 -36366,COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccccc1,0,0.16879618,16322 -36380,CCN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.39081427,5872 -36389,Cc1ccc(/C=N/NC(=O)c2ccccn2)o1,0,0.31028467,8394 -36398,CCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1,0,0.2840406,9465 -36410,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.23885906,11646 -36411,Nc1ccc2nc(-c3cccnc3)[nH]c2c1,0,0.45618975,4352 -36412,Cc1c(Cl)cccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.3702406,6444 -36423,Cc1c(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.28695866,9334 -36437,Cc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NC1CCCCC1)c1cn(C)nc1C,0,0.21124354,13295 -36452,CC(C)C(O)(C#CCN1CCCCC1)C(C)C,0,0.23303242,11979 -36455,Cn1nnnc1SCc1ccc([N+](=O)[O-])cc1,0,0.20245473,13883 -36469,O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1ccccc1Br,0,0.16707882,16476 -36478,COc1ccc(NC2=CC(c3ccc(OC)c(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.6368275,1644 -36544,CC(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1,0,0.19475442,14409 -36557,Cc1cc2nc(C3CCN(C(=S)NCC(C)C)CC3)[nH]c2cc1C,0,0.33214658,7626 -36558,Cc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)(C)C)c(C(N)=O)c1C,0,0.62261915,1827 -36576,Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-],0,0.2880708,9302 -36580,C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1,0,0.822638,328 -36596,COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.43820086,4725 -36628,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C(C(=O)O)C(=O)O,0,0.2239019,12529 -36656,O=S(=O)(NCCSc1ccccn1)c1ccc(Cl)cc1,0,0.25647974,10728 -36662,COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.12394473,19693 -36673,COC(=O)c1cc(Cl)c(NC(=O)c2ccc(F)cc2)cc1OC,0,0.3722311,6379 -36679,Cc1ccc(C)c(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.20227678,13901 -36718,COc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2cccs2)cc1,0,0.10513297,21014 -36720,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.10136777,21242 -36721,Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.72486115,935 -36726,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.33472484,7533 -36750,Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12,0,0.70520717,1065 -36751,Cc1cccnc1NC(=O)c1ccc([N+](=O)[O-])o1,0,0.9284667,34 -36756,COc1ccc(/C=N/Nc2cc(OC)ncn2)cc1,0,0.46198037,4229 -36772,COc1cc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc(OC)c1,1,0.5138082,3324 -36773,Cc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)c1,0,0.6980176,1120 -36777,NS(=O)(=O)c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1,0,0.36027583,6742 -36784,COC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)OC)CC1,0,0.113887936,20450 -36809,O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1,0,0.18692844,14985 -36813,COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.60384524,2067 -36819,O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1,0,0.36733484,6524 -36822,COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl,0,0.23976894,11591 -36828,COCCCNC(=S)NNC(=O)c1ccoc1C,0,0.12833041,19368 -36850,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.20640074,13634 -36851,COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1,0,0.22941296,12209 -36852,CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1,1,0.46826282,4100 -36868,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1,0,0.3463563,7170 -36872,Cc1ccc(-n2c(C)n[nH]c2=S)cc1C,0,0.20787776,13535 -36873,C=CCn1c(CNC(=O)c2cccs2)nnc1SCc1ccc(Cl)cc1Cl,0,0.4344421,4806 -36878,Cc1cccc(N/C=C/C(=O)c2cccs2)c1C,0,0.58708364,2259 -36892,COC(=O)c1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.17066112,16190 -36897,C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1,0,0.20293278,13846 -36903,O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1,0,0.60215855,2089 -36923,COc1ccc(C2(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CCCC2)cc1OC,0,0.31258503,8291 -36924,COC(=O)Cc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.27033386,10065 -36947,CCCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.19551092,14348 -36957,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.38451123,6034 -36966,Cc1nc2ccccc2n1C(=O)c1ccccc1[N+](=O)[O-],0,0.3153003,8209 -36968,Brc1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.27944213,9667 -36976,CCOC(=O)NC(Nc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F,0,0.25056952,11022 -36986,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.653372,1492 -36994,Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1,0,0.5193191,3250 -37007,Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.57347995,2442 -37019,Cc1ccc(SCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.13486741,18897 -37053,O=C(Nc1ccccc1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.41586313,5241 -37067,COc1cc(CN2CCN(c3ccccc3C)CC2)cc([N+](=O)[O-])c1O,0,0.51186556,3357 -37070,Cc1c(NC(=O)C(=O)/C=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.34142748,7313 -37078,Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.6593894,1445 -37079,CCCCc1c(O)nc2ccccn2c1=O,0,0.23989145,11585 -37111,CC(C)OP(=O)(c1ccccc1)c1ccccc1,0,0.33625126,7477 -37132,Cc1ccc(C(=O)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.52331465,3185 -37148,Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1,0,0.47867572,3911 -37176,COc1ccc(Cl)cc1NC(=S)NCc1ccccn1,0,0.23657839,11782 -37238,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccccc1F,0,0.14336972,18296 -37247,CC(=O)N/C(=C\c1ccccc1)C(=O)NCC(=O)O,0,0.08119076,22355 -37248,O=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.5038407,3477 -37255,Clc1cccc(CN2CCCCCCC2)c1Cl,0,0.44231638,4630 -37260,COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCCCC1,0,0.1380799,18674 -37268,O=[N+]([O-])c1ccccc1S(=O)(=O)n1nnc2ccccc21,0,0.28143016,9560 -37279,CC(C)/C=N/NC(=O)c1cccc(N2CCCC2=O)c1,0,0.161789,16891 -37307,O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccco1,0,0.3392914,7386 -37347,CCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccccc1,1,0.31185776,8323 -37373,CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1,0,0.14195126,18395 -37376,CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-],0,0.5157041,3291 -37379,O=C(CC(Nc1ccc(F)cc1)c1ccccc1)c1ccccc1,0,0.4984624,3574 -37394,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(N)=S)cc1,0,0.16057816,16979 -37398,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.29964304,8808 -37402,CCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-],0,0.29146886,9152 -37416,Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.38180286,6106 -37443,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC,0,0.6256583,1783 -37447,Fc1cccc(NC(=S)N2CCCC2)c1,0,0.16605543,16559 -37468,C/C=C/c1ccc(OCCCCOc2ccccc2F)c(OC)c1,0,0.6071547,2032 -37473,COc1ccc2ncc(OC(C)=O)cc2c1,0,0.27403075,9920 -37523,OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1,0,0.5155645,3294 -37543,CCCCc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.31273448,8281 -37573,CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.68139905,1264 -37575,Cc1ccnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1,0,0.725185,932 -37582,COc1ccc(CCN2C(=O)NC(NC(C)=O)(C(F)(F)F)C2=O)cc1OC,0,0.17152978,16121 -37610,CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N,0,0.7444966,782 -37624,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.18568672,15080 -37627,O=C(NC(=S)NCCN1CCOCC1)c1ccccc1,0,0.19398186,14467 -37656,Fc1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,0,0.4741884,3996 -37677,Cc1ccc(C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.11885442,20117 -37679,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.29853693,8868 -37697,CCCCCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1,0,0.40546378,5503 -37700,CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.27511227,9863 -37704,CCC(=O)c1ccc(OCC(O)CNC(C)c2ccccc2)cc1,0,0.5040516,3470 -37722,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.25322938,10886 -37723,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.30679578,8521 -37725,CC(C(=O)Nc1ccccc1Br)c1ccc([N+](=O)[O-])cc1,0,0.20374434,13796 -37727,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.22385676,12534 -37750,CCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1,0,0.53354335,3027 -37753,COc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.17480053,15856 -37758,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,0,0.39961258,5666 -37786,COc1cc(CNCc2ccccn2)ccc1OCC(=O)NC(C)(C)C,0,0.23944071,11614 -37787,OCCNCc1cc(Br)ccc1OCc1ccccc1,0,0.3801685,6155 -37791,CCCOc1ccc(CNC(=S)NCc2ccc(OC(C)C)cc2)cc1,0,0.5889794,2245 -37799,COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2)cc1OC,0,0.40004942,5653 -37811,Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],0,0.27268398,9973 -37815,COc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.56034106,2616 -37816,CC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.423238,5076 -37825,Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1,0,0.7425935,797 -37826,Cc1cc(OCCN2CCOCC2)ccc1[N+](=O)[O-],0,0.24852566,11132 -37830,Cc1ccccc1NC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1,0,0.14715095,17999 -37851,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.44035617,4676 -37879,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1Br,0,0.20716086,13591 -37893,C/C(=N/N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1,0,0.26026765,10534 -37921,NC(CC(=O)O)c1ccc(F)cc1,0,0.14590089,18091 -37975,COCCNC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.16376227,16746 -37981,Cc1cc(Br)ccc1NC(=O)c1ccccc1-c1ccccc1,0,0.7701592,592 -37992,Cc1cccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)c1,0,0.33623353,7478 -38005,CC1=NN(C(=O)COc2ccccc2C)C(O)(c2ccc(Cl)cc2)C1,0,0.5085084,3403 -38016,O=C(Nc1cccc(Cl)c1)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.5090962,3391 -38020,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.22446185,12493 -38021,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccccc2)cc1,0,0.13897958,18592 -38023,COc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1,0,0.8307021,296 -38028,CN(C)CCCNC(=S)NCc1ccc(Cl)cc1,0,0.27792424,9740 -38041,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.23239243,12023 -38072,COc1ccc(C(NC(C)=O)c2c(O)ccc3ccccc23)cc1OC,0,0.7513139,734 -38074,Cc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1,0,0.663907,1408 -38079,CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.61338145,1941 -38089,COc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)cc2OC)cc1,0,0.6241744,1804 -38097,CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.17205197,16070 -38130,COc1ccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.10020388,21322 -38136,CCOc1ccc(-n2cccc2C=O)cc1,0,0.36306506,6668 -38144,Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-],0,0.4192744,5169 -38145,Cn1nc([N+](=O)[O-])nc1Sc1ccc(Cl)cc1,0,0.47520772,3980 -38146,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1,0,0.6459109,1562 -38151,Cc1ccccc1C(=O)Nc1c2c(nc3ccccc13)CCCC2,0,0.55007815,2771 -38175,CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc21,0,0.9072074,67 -38193,COc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.62865734,1748 -38198,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1,0,0.3328574,7603 -38205,COc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.19774555,14197 -38209,COc1cc2c(cc1NC(=O)Cc1ccc(C)cc1)oc1ccccc12,0,0.786652,504 -38211,COc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)cc1,1,0.634173,1675 -38240,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C)cc1,0,0.34586042,7180 -38247,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1,0,0.41351938,5291 -38279,COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)C1,0,0.15719292,17242 -38287,COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.7213054,959 -38288,COc1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.13425757,18938 -38289,CCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1,0,0.5574397,2649 -38290,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.6397273,1620 -38311,O=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1,0,0.4215047,5126 -38322,COCCNC(=S)N1CCOCC1,0,0.10249104,21156 -38325,COc1ccccc1CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.66462696,1401 -38329,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.16552149,16604 -38354,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1[N+](=O)[O-],0,0.67557573,1325 -38359,Cc1ccc(N2C(=O)NC(=O)C(CCc3ccccn3)(Cc3cccc(Cl)c3Cl)C2=O)cc1,0,0.39887768,5687 -38362,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1,1,0.32916495,7710 -38363,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.52309763,3186 -38401,CCC(Oc1ccccc1)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.2372139,11751 -38404,CCOc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1,0,0.2539168,10854 -38429,O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.14410026,18239 -38437,COCC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.1962758,14304 -38450,COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1,0,0.54502743,2848 -38456,COc1cc(OC)c(-n2cc(-c3ccc(Cl)cc3)[nH]c2=O)cc1Cl,0,0.6884071,1211 -38460,CC1CCN(C(=O)CCCC(=O)O)CC1,0,0.026284106,23290 -38464,CC(=C/c1ccco1)/C=N/NC(=O)Cc1cccn1C,0,0.50375026,3481 -38485,N/C(=N\OC(=O)Cc1cccs1)c1ccc(Br)cc1,0,0.30101135,8748 -38487,CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2)C1,0,0.09310158,21751 -38517,CC12CCC(C(=O)N(NC(=O)c3ccccc3O)C1=O)C2(C)C,0,0.15207021,17643 -38519,COc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O,0,0.29731238,8907 -38542,O=C(O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12,0,0.122808635,19787 -38559,Cc1cccc2c1=NC(=O)/C(=C/c1c(O)[nH]c(=O)[nH]c1=O)C=2,0,0.45372698,4407 -38597,CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2ccccc2C)cc1,0,0.31036726,8390 -38610,COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,0,0.78795403,494 -38612,Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C,1,0.40681523,5473 -38624,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2=O)cc1C,0,0.3662346,6559 -38627,NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1,0,0.61177707,1966 -38677,CCCCC1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C,0,0.19161706,14631 -38682,O=C1CC(c2ccccc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21,0,0.75813067,683 -38686,N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1,0,0.73731613,839 -38691,O=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.40835842,5428 -38705,NC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.31595087,8181 -38726,O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccn1,0,0.23695181,11760 -38731,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.37554947,6289 -38743,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.08269642,22298 -38751,COc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.16216923,16862 -38773,Cc1ccc(C)c(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.19536291,14364 -38787,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2C)cc1,0,0.70073855,1096 -38790,Fc1ccccc1Nc1nc(-c2ccncc2)nc2ccccc12,0,0.7094924,1032 -38795,O=c1cc(O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2[nH]1,0,0.66963726,1367 -38801,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.3178307,8124 -38851,Cc1nc(Nc2c(Cl)cccc2Cl)sc1C(=O)Nc1ccccc1,0,0.8663657,164 -38873,COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC,0,0.7645304,637 -38874,COc1ccc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1,0,0.7555606,702 -38875,Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-],0,0.6274187,1759 -38896,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.17347965,15954 -38902,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccccc1,0,0.116647735,20284 -38925,Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2cccc(Cl)c2)cc1Cl,0,0.74316955,788 -38927,O=C(NCCc1ccccc1)C(=O)Nc1nccs1,0,0.14178602,18406 -38950,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1,0,0.25581452,10769 -38954,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CCCCC2,0,0.8158395,357 -38967,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccccc1,0,0.08750331,22066 -38972,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nnnn21,0,0.22159974,12674 -38986,N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccnc2)nc1N,0,0.82815665,309 -39029,S=C(NCCc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.23851931,11675 -39034,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1,0,0.35420844,6920 -39041,COc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1,0,0.17783679,15632 -39055,O=[N+]([O-])c1cc(C2Nc3cccc4cccc(c34)N2)ccc1Cl,0,0.8306173,297 -39062,Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1,0,0.15061711,17755 -39068,COc1ccc(OC)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.60987425,1992 -39074,COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1ccco1,0,0.58035535,2349 -39103,O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0,0.15738513,17233 -39118,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.23922744,11626 -39119,O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.2618925,10461 -39158,COc1cc(/C=N/NC(=O)C(=O)Nc2ccccn2)ccc1O,0,0.37593845,6277 -39168,COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1,0,0.6086015,2014 -39192,C=CCNCCOCCOc1ccc(C)cc1Br,0,0.28790492,9304 -39195,COc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1O,0,0.13869695,18619 -39199,CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.4189883,5174 -39235,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.16279137,16823 -39243,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C)cn2)cc1NC(C)=O,0,0.1930177,14535 -39248,C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1nccs1,1,0.78739333,499 -39254,O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.4107811,5364 -39273,Clc1ccccc1Cn1c(/C=C/c2ccco2)nc2ccccc21,1,0.91108644,60 -39302,CC1(C)CC(=O)C2=C(C1)N(c1ncn[nH]1)C(N)=C(C#N)C2c1ccccc1,0,0.44453055,4593 -39303,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(F)cc1,0,0.1591365,17094 -39337,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1,0,0.28845954,9279 -39355,Cn1c(=O)[nH]c(NC2CCCCC2)c(N=O)c1=O,0,0.18896262,14832 -39358,CC(=O)NC1C(Oc2ccccc2C)OC2COC(c3ccco3)OC2C1O,0,0.21842901,12866 -39362,Cc1ccc2cc3c(N)[nH]nc3nc2c1,0,0.45468652,4383 -39366,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.31109175,8353 -39369,Cc1cc(C)nc(-n2ncc3c2CC(c2ccccc2)CC3=O)n1,0,0.48090205,3859 -39380,NC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.5308381,3073 -39394,COc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)Nc2cccc(Cl)c2C)cc1,0,0.24326438,11394 -39397,COc1ccc(N2CCN(CC(=O)N3N=CCC3c3ccccc3)CC2)cc1,0,0.19984953,14062 -39398,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(F)cc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.41248044,5314 -39399,CC(C)C[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.23865364,11668 -39416,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.15770611,17206 -39421,CCCC(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C,0,0.14023809,18520 -39423,Cc1ccc(S(=O)(=O)NCCNC(=O)c2nonc2N)cc1,0,0.19022286,14725 -39426,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.19478992,14406 -39435,N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl,0,0.8045465,407 -39441,Cc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.11329056,20492 -39504,CCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.8040437,411 -39506,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)OCO2,0,0.5186612,3259 -39517,COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-],0,0.5961371,2157 -39548,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O,1,0.78595096,515 -39549,COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(CO)=CC[C@H]12,0,0.25074592,11013 -39556,CCc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.25620437,10748 -39566,Cc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21878721,12841 -39583,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(F)cc3)[nH]n12,0,0.6964264,1133 -39593,Cc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.15238342,17616 -39594,CC(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.33065328,7668 -39600,Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc(N)c1C#N,0,0.93584305,27 -39602,CC(=O)Nc1c(O)nc(SCc2ccccc2C#N)[nH]c1=O,0,0.34790355,7121 -39612,Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1,0,0.41564354,5248 -39635,Cc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1,0,0.30925113,8442 -39656,COC(=O)c1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2,0,0.41243452,5315 -39680,Cc1ccc(C)c(Nc2ncnc(N)c2[N+](=O)[O-])c1,0,0.3630243,6669 -39683,NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.3855861,6001 -39688,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1,0,0.5199448,3237 -39727,COC(=O)Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.45658064,4342 -39733,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1,0,0.26211455,10452 -39745,Cc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)no1,0,0.19305171,14533 -39755,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NC(C)CNc1ccc([N+](=O)[O-])cc1Cl,0,0.5139355,3321 -39759,Cc1[nH]nc(SCC(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.16863456,16333 -39769,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1,0,0.6297646,1735 -39804,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1,0,0.5699574,2489 -39810,CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.30055806,8768 -39814,COc1ccc2nc(/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc2c1,0,0.50002986,3548 -39826,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccccc1O)OCO2,0,0.47146633,4044 -39843,CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.27765056,9756 -39863,Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1,0,0.5524365,2734 -39883,COC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.67571735,1319 -39885,C/C(=N\N1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.07913878,22445 -39903,Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1,1,0.9099798,64 -39910,CCNC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.11271256,20539 -39922,Cc1ccccc1-n1c(O)c(/C=C2/C(c3ccccc3)=Nc3ccccc32)c(=O)[nH]c1=O,1,0.85164,212 -39925,COc1cc(N=C2C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc(OC)c1,0,0.77488965,572 -39930,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccc(Cl)cc1,0,0.47879747,3908 -39941,CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.7965289,454 -39944,C=CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.8626546,169 -39951,COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)cc1,0,0.10546842,20991 -39955,COc1ccc(NC(=O)CSc2nnc3c4c(nc(-c5ccccc5)n23)CC(C)(C)OC4)cc1,0,0.39316177,5823 -39963,CCCN1CNC(=S)N(c2ccccc2OC)C1,0,0.229263,12214 -39979,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1,0,0.2900835,9212 -39980,Cc1ccccc1N1CN(Cc2ccco2)CNC1=S,0,0.2804855,9609 -40026,COc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1,0,0.5146789,3309 -40034,COc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O,0,0.7168038,986 -40042,COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.3071292,8503 -40051,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,0,0.3766773,6253 -40068,CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F,0,0.12534012,19587 -40077,O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N2CCC1CC2,0,0.5439992,2871 -40083,CCOCCCN1CN(Cc2ccccc2)CNC1=S,0,0.23494135,11878 -40104,CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)cc1,1,0.851415,213 -40133,C[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1nnc2ccccc2c1=O,0,0.07637979,22559 -40140,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.5576537,2647 -40149,CCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,0,0.28052604,9606 -40154,Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1,0,0.67471385,1330 -40173,CN(C)/C=N/c1cc(=O)n(C)c(=O)n1CC1CC1,0,0.24060863,11541 -40235,COc1cc(CN2CC(C)CC(C)C2)cc([N+](=O)[O-])c1O,0,0.27256215,9978 -40240,O=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1,0,0.47938102,3898 -40254,Cc1cccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)c1,0,0.31104353,8356 -40262,O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/C=C/c1ccccc1,0,0.2998949,8796 -40269,C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCc1ccccc1-3,0,0.7738449,578 -40271,CCN(Cc1ccncc1)C(=S)Nc1c(C)cccc1C,0,0.17953876,15509 -40281,CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1,0,0.56549644,2543 -40289,Cc1ccc(C(=O)N2CCc3ccccc32)o1,0,0.28654724,9351 -40304,COc1cc(SC)ccc1C(=O)NCCOc1ccc(C)c(C)c1,0,0.34438488,7216 -40306,Cc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1,0,0.73005897,889 -40315,COc1ccccc1C/C(N)=N/OC(=O)c1cccc([N+](=O)[O-])c1C,0,0.3014529,8725 -40318,Cc1ccc(C(=O)O/N=C(\N)c2cccnc2)cc1[N+](=O)[O-],0,0.17443044,15878 -40327,Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1,0,0.35647646,6860 -40340,COc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,0,0.42124012,5132 -40343,O=C(Nc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1)c1ccccc1,0,0.34854457,7086 -40346,CC(CCc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.22604282,12388 -40351,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)cccc1[N+](=O)[O-],0,0.4082241,5431 -40381,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.21801545,12906 -40419,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.5016898,3528 -40440,COc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1,0,0.41196907,5332 -40471,Cc1cc2ncn(C(=O)c3cc(-c4ccccc4)nc4ccccc34)c2cc1C,0,0.77727437,556 -40486,Cc1ccc(Cl)c(OCC(=O)Nc2sc(C)c(C)c2C#N)c1,0,0.67908674,1284 -40488,CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)cc1,1,0.6349543,1662 -40491,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.30488026,8601 -40502,CCn1cc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)n1,0,0.6722692,1347 -40508,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.4821911,3836 -40511,CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.2790521,9686 -40534,CN(c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.40837997,5427 -40556,COc1ccc(OC2C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC)c(OC)c2)cc1,0,0.4752242,3979 -40558,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)c1,0,0.28901348,9259 -40560,O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.32882166,7723 -40568,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.06685594,22833 -40577,O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1ccccc1,0,0.17646989,15735 -40581,COc1cc(C(=O)NCCOc2ccccc2C)c(Br)c(OC)c1OC,0,0.5913851,2215 -40590,Cc1cccc(C)c1NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.74147147,804 -40595,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.18975672,14766 -40610,COc1cc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC,0,0.5654238,2545 -40626,O=C(Nc1ccccc1)c1ccccc1OCc1cccc([N+](=O)[O-])c1,0,0.4166971,5228 -40628,CC(/C=C/c1ccccc1)=N/NC(=O)CCC(=O)Nc1ccccc1C,0,0.27795002,9739 -40657,Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1,0,0.6454285,1568 -40665,CC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.33341637,7576 -40672,O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1,0,0.5841641,2302 -40679,COc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c([N+](=O)[O-])c1,0,0.55093,2758 -40680,CC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1,0,0.25773513,10659 -40683,Cc1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1,0,0.53250396,3039 -40686,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSC1CCCCC1,0,0.17853552,15591 -40696,Cc1ccccc1C(=O)NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1,0,0.17111598,16154 -40719,CCC(Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1)C(=O)OCc1ccccc1,0,0.6952731,1145 -40726,Cc1cccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,0,0.30921048,8444 -40729,N#CSCC(=O)c1cccc2ccccc12,1,0.33467844,7535 -40735,CCn1c2ccccc2c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21,1,0.87407374,146 -40747,COCCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.15816575,17167 -40758,CN=C(Nc1cccc(OC)c1)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.101664305,21213 -40768,CCOC(=O)/C(C#N)=N/Nc1ccccc1OC,0,0.18813124,14896 -40775,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1O,0,0.88230425,117 -40784,COc1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.8727122,149 -40792,COc1ccc(N(CC(O)Cn2cnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5044527,3460 -40793,CCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.4243237,5053 -40805,CC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1,0,0.49585277,3612 -40810,Cc1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1,0,0.6569608,1467 -40823,CCCCSC(=S)NC1CCS(=O)(=O)C1,1,0.14326736,18306 -40832,O=C(NCCOc1ccccc1F)c1cc(F)c(F)cc1Cl,0,0.29129016,9163 -40837,Cc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.22105567,12703 -40889,CC(C)=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2,0,0.24822174,11143 -40901,Cc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccco4)cc3n2)cc1,1,0.87979734,127 -40902,CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.16945764,16270 -40906,Cc1ccc(NC(=O)C(C)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.114768654,20401 -40920,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1Br,0,0.83229285,292 -40921,CC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O,0,0.11511307,20379 -40924,CC1(C)CC(=O)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(NS(=O)(=O)c4ccccc4)cc23)C1,0,0.41073617,5365 -40932,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21653278,12997 -40938,CC(=O)c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.84523165,242 -40973,CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1cccc([N+](=O)[O-])c1,0,0.40524897,5506 -40984,Cc1ccc(N=Nc2[nH]c3ccccc3c2O)cc1,0,0.69859135,1113 -41016,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2cccs2)c1,0,0.19296683,14538 -41018,C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.11356654,20473 -41029,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)c(C)c3)CC2)cc1,0,0.3303551,7675 -41071,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)Cc2ccc(OC)cc2)cc1,0,0.19137785,14648 -41072,O=C1C2CCCCC2C(=O)N1c1cccc(OS(=O)(=O)c2ccccc2)c1,0,0.28073135,9592 -41073,CCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.27673897,9798 -41110,CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccccc1,0,0.60976946,1993 -41132,CNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.16609132,16556 -41140,COc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc(OC)c1OC,0,0.4594411,4280 -41144,O=C(COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)c1ccccc1,0,0.14285989,18335 -41210,COC(=O)c1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2,0,0.59146297,2214 -41214,C/C(=N\NC(=O)c1ccccc1O)c1ccc(Br)s1,0,0.46843523,4098 -41220,COc1ccc(CSc2nncn2N)cc1[N+](=O)[O-],0,0.22471863,12479 -41233,CCOC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)N=C1C,0,0.7274547,919 -41235,COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.2845818,9436 -41240,Cc1cccc(CNCCc2ccccc2)n1,0,0.25748056,10675 -41252,Cc1ccc(C)c(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1,0,0.67923146,1283 -41269,CC(C)Oc1ccc(CCN)cc1Cl,0,0.27834535,9725 -41275,COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3F)n2)cc1,0,0.8392449,269 -41285,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.13445422,18922 -41288,Cc1ccc(C(=O)NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.28244328,9524 -41291,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc12,0,0.6961596,1135 -41307,Cc1ccc(O)c(CCc2ccccc2)n1,0,0.27841878,9721 -41314,CCCCCC(=O)NNC(=O)c1ccc(F)cc1,0,0.114180505,20438 -41318,Cc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1,0,0.28445277,9447 -41328,CC(=O)C(/C=N/c1cc(-c2ccc(C)cc2)nn1-c1ccccc1)=C(\C)O,0,0.5781143,2384 -41332,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1,0,0.3372525,7444 -41333,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.20740955,13577 -41372,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NC12CN3CN(CN(C3)C1)C2,0,0.3832205,6066 -41373,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1,0,0.4226959,5093 -41376,Cc1cccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)c1,0,0.48531565,3791 -41417,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1,0,0.6736845,1340 -41427,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCc2ccccc21,0,0.8589278,190 -41428,Brc1ccc(C2Nc3cccc4cccc(c34)N2)s1,0,0.715249,994 -41432,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.40584004,5492 -41445,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1C,0,0.42138183,5127 -41456,CC1(C)CC(C)(O)N(Cc2ccccc2)C(=S)N1,0,0.23045608,12147 -41487,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.46519664,4167 -41488,O=C(CC(=O)N/N=C/c1ccccc1O)NCc1cccnc1,0,0.1676092,16419 -41532,COC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.6702764,1360 -41542,O=C(NNC(=O)C1CCCO1)c1ccc(F)cc1,0,0.09832067,21433 -41568,O=C(COc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.7656434,630 -41596,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.14594373,18084 -41603,CC(=O)CCc1c(C)nc2ccc(C(=O)O)cc2c1Cl,0,0.19682795,14265 -41614,COc1cc2cc(CN(CCc3ccccc3C)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC,0,0.4443635,4596 -41615,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.20400652,13778 -41623,CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.29627278,8959 -41649,Nc1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.19466937,14419 -41656,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1,0,0.40447953,5531 -41675,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1,0,0.39587918,5762 -41707,COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)N=C1C,0,0.670508,1358 -41722,Cc1cc(C(=O)OCC(=O)Nc2nnc(C(C)C)s2)c2ccccc2n1,0,0.3731321,6353 -41732,CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.15235223,17619 -41746,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1,0,0.298695,8864 -41759,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1O,0,0.34213597,7295 -41774,Cc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1,0,0.29724514,8915 -41776,Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.6647527,1398 -41822,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.64832294,1538 -41838,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.19644678,14286 -41849,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.32361448,7883 -41867,Cc1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)c(Br)c1,0,0.121428445,19912 -41869,CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.72598803,929 -41875,COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.48494574,3799 -41884,CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C,0,0.25139448,10977 -41906,Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1,0,0.48621044,3770 -41919,O=Cc1cnc(N2CCOCC2)nc1,0,0.24862166,11125 -41927,Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.44615385,4556 -41931,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)cc1,0,0.6440147,1581 -41932,N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccco1,1,0.84864885,226 -41935,COCCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1,0,0.16491564,16657 -41952,COc1ccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)cc1,0,0.089549825,21953 -41954,O=C(Nc1ccccc1)c1cc(Cl)nc2ccccc12,0,0.58316034,2313 -41964,O=[N+]([O-])c1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2[N+](=O)[O-])cc1,0,0.8467804,235 -41991,CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.4458979,4567 -41998,COc1ccc2c(c1)C(=O)C(=O)N2,0,0.29234567,9103 -42003,Cc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CCl)s1,1,0.93307126,31 -42004,Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccccc2)cc1,0,0.80522805,403 -42046,Cc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(C)c1[N+](=O)[O-],0,0.2228534,12597 -42055,COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2,0,0.6263146,1770 -42076,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(C)C,0,0.35559636,6882 -42082,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.1946132,14425 -42100,COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1O,0,0.30993295,8414 -42110,Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.24143498,11494 -42165,CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1\NC(=O)CC(C(=O)Nc2ccccc2)S1,1,0.7104102,1021 -42174,CCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O,0,0.32765338,7760 -42175,O=C1CCCN1c1ccc(S(=O)(=O)O)cc1,0,0.20646353,13630 -42179,Cc1nc2ccc(C(=O)O)cc2nc1C,0,0.14625818,18061 -42222,COc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-],0,0.21338968,13163 -42228,CCNc1nc(ON=C(C)C)nc(N(C)C)n1,0,0.23456275,11902 -42234,CCOc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O,0,0.43103018,4874 -42237,COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O,0,0.4463885,4552 -42243,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)cc2)s1,0,0.43423715,4811 -42297,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.13815422,18666 -42314,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1,0,0.5546915,2686 -42344,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1,1,0.3394739,7380 -42355,COc1ccc(CCNCCC(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.24966863,11067 -42404,O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])o1,1,0.91552556,55 -42437,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1842338,15184 -42450,CC1CC(=O)Nc2ccc([N+](=O)[O-])cc2N1C,0,0.24254498,11434 -42451,COC1=CCC2([N+](=O)[O-])CN(CCO)CC1([N+](=O)[O-])C2,0,0.14089368,18466 -42457,O=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCOCC1,0,0.24580628,11265 -42483,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1,0,0.2963591,8955 -42491,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.36344776,6653 -42495,CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OCC)cc2)cc1,0,0.69163215,1182 -42500,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(F)cc2)c1,0,0.334967,7520 -42503,O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.43091503,4879 -42504,CC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.20223892,13906 -42506,Fc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.75664884,694 -42528,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.19275458,14549 -42529,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccccn1,0,0.39954174,5668 -42543,COC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(N)c(=O)c2c1C,0,0.6118641,1965 -42554,O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.2951822,9008 -42601,CCC(C)n1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccsc2c1=O,0,0.4079792,5438 -42626,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccccc1,0,0.5749629,2419 -42658,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccccc1[N+](=O)[O-],0,0.32360837,7884 -42662,CCCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.27021706,10070 -42676,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccs1,0,0.578355,2381 -42687,CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.2411878,11505 -42689,CCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.16497666,16649 -42696,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1,1,0.6100764,1988 -42701,C/C(=N/NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.39516938,5771 -42713,Cc1cccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)c1,0,0.35797516,6822 -42720,CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1,0,0.16231412,16854 -42729,CC(C)CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.2711153,10031 -42749,COC(=O)c1sc2nc(SCc3cccc(F)c3)n(N)c(=O)c2c1C,0,0.5669293,2528 -42788,COc1ccc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)c(OC)c1,0,0.78600943,514 -42795,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1,1,0.69906825,1109 -42804,COc1ccc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc1OC,0,0.35493612,6898 -42829,COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1,0,0.43736753,4737 -42876,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.58795995,2253 -42889,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCl,0,0.64173573,1603 -42892,CCCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.090368114,21903 -42921,COc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)c(OC)c1,0,0.73680544,843 -42926,Cc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1,0,0.32210433,7948 -42927,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(CN2CCOCC2)cc1,0,0.4243891,5050 -42938,CC(C)NC(=S)N1CCn2c(nc3ccccc32)C1,0,0.22191298,12646 -42941,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C\c1ccccc1[N+](=O)[O-],0,0.4088367,5415 -42949,O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.61508036,1914 -42971,O=C(NC(CO)Cc1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0,0.28581327,9389 -42981,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.21865764,12849 -42997,O=C1/C(=C/c2ccccc2)CCC1C1CCCC1,0,0.47979933,3886 -43031,CC(=O)c1ccc(-c2ccccc2)cc1,0,0.35522476,6890 -43036,COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1,0,0.71142715,1011 -43071,CCOc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1,0,0.61658,1906 -43084,COc1ccc(N2C(=O)CSC2c2cccc(OC)c2OC)cc1,0,0.44568092,4573 -43117,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21,1,0.7854429,521 -43130,C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.13833314,18652 -43174,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3o2)c1,0,0.43052432,4887 -43189,COc1cc(/C=C/C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC,0,0.5846829,2291 -43214,CCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c1ccccc1F,0,0.19003855,14747 -43235,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.18053232,15434 -43239,CCN(CC)C(=O)C[n+]1cccc(C(N)=O)c1,0,0.103281826,21102 -43266,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1ccccc1,0,0.41730115,5219 -43309,COP(=O)(OC)C(Nc1ccccn1)c1ccccc1,0,0.224959,12466 -43332,Cc1ccc(N(CCC#N)C(=O)CCl)cc1C,1,0.60310286,2072 -43346,O=[N+]([O-])c1nn(-c2cccc(Cl)c2)n(O)c1=NCc1cccnc1,0,0.3373549,7442 -43375,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccccc1,0,0.29178646,9134 -43379,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21,1,0.7936933,467 -43408,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cc(C)ccc2C)c1=O,0,0.2073688,13579 -43423,O=C(/C=C/c1ccccc1)Nn1cnc2ccccc2c1=O,0,0.5834378,2311 -43431,COC(=O)c1ccc(NC(C)C(=O)OC)c([N+](=O)[O-])c1,0,0.1320319,19100 -43440,Cc1ccccc1NC(=S)NCc1cccn1C,0,0.13757206,18703 -43445,CCOCCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1,0,0.6621784,1423 -43446,COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.19857176,14143 -43451,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(Cl)cc1,0,0.5070141,3427 -43467,CCN(CC)CCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.36287984,6672 -43472,O=C(CCSCc1cccc(Cl)c1)NC1CCCC1,0,0.1782243,15612 -43473,O=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1,0,0.21398528,13134 -43479,Cc1ccc(CCNC(=O)CCSCc2ccc(Cl)cc2)cc1,0,0.2751328,9861 -43503,CCc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.5198029,3245 -43513,CCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.28595182,9381 -43523,CCOC(=O)CC(NC(=O)Cc1ccccc1)c1ccccc1Cl,0,0.21496212,13070 -43528,CCOc1ccc(CC(=N)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.3019336,8700 -43533,O=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1,0,0.7509256,736 -43539,COc1ccc(C/C(N)=N/O)cc1,0,0.1801524,15462 -43560,O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1,1,0.31338376,8256 -43575,CC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2,0,0.20989352,13378 -43588,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.17766413,15646 -43589,Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)c1,0,0.18703549,14975 -43594,CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,0,0.20117271,13971 -43600,CCCCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1,1,0.5934627,2192 -43639,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)CC2NC(=O)NC2=O)cc1,0,0.16914324,16302 -43644,O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccccc2)C1,1,0.62605006,1775 -43650,Cc1ccccc1NC(=O)CN1C(=S)NC(C)(C)CC1C,0,0.20335014,13820 -43652,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,0,0.2182105,12889 -43670,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)cc1,0,0.2630125,10418 -43672,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.25380272,10857 -43682,COC(=O)c1sccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1,1,0.40893358,5409 -43684,C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O,0,0.36155504,6706 -43690,COC(=O)c1nnn(CC(=O)NC(=O)Nc2c(C)cccc2C)c1C(=O)OC,0,0.15901731,17102 -43691,COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC,0,0.16216499,16864 -43692,Cc1ccc(CSCCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.2751328,9862 -43699,COc1cccc(OC)c1C(=O)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.5948717,2169 -43718,Cc1[nH]c2c(C)cccc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.34072274,7335 -43739,CCc1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1,0,0.48598272,3777 -43745,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccccn1,0,0.26693827,10226 -43761,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)cc1,0,0.15740015,17230 -43776,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cc(OC)c(OC)cc1OC,0,0.39464718,5791 -43794,COc1ccccc1-n1c(C)nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.36531752,6592 -43796,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.58941853,2237 -43803,CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.24471109,11328 -43805,CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.9231495,39 -43845,COCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1,0,0.61914533,1885 -43849,O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(F)cc1,0,0.3709095,6424 -43857,COc1ccc(CCCC(=O)N/N=C/c2cccc(OC)c2O)cc1C,1,0.677238,1302 -43862,COc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC,0,0.5317258,3059 -43865,COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.17392837,15922 -43921,Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1,1,0.8597995,185 -43943,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,0,0.40785238,5443 -43946,COc1cc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC,0,0.36423665,6624 -43956,COCCCN(C(=S)Nc1cccc(Cl)c1)C(C)c1ccncc1,0,0.16737202,16448 -43975,Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1,0,0.6190487,1887 -43980,CCCCCCCCCCS(=O)(=O)N/N=C/c1ccccc1OC,1,0.7364456,847 -43995,COc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)ccc1O,0,0.8211213,334 -44012,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cc(C)ccc2C)CC1,0,0.03654985,23271 -44044,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCO,0,0.08504764,22191 -44059,Cc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1,0,0.7260038,928 -44066,COC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1,0,0.73517764,853 -44072,Oc1ccc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1,1,0.77473646,573 -44081,CC(C)(C)C(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2,1,0.751666,733 -44095,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1,0,0.83914125,270 -44110,CN(C)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.23562108,11843 -44113,Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)cc1,0,0.2128187,13198 -44143,COc1ccc(C(=O)C[n+]2ccc(C)cc2)cc1,0,0.31530493,8208 -44171,CNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,1,0.62195545,1834 -44185,CCOc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1,0,0.6255261,1787 -44203,Cc1ccccc1-n1c(O)c(/C=C/C=Nc2ccccc2)c(=O)[nH]c1=O,0,0.49004304,3711 -44219,Cc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1C,0,0.13821883,18657 -44225,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)NCCO,0,0.1525089,17605 -44237,COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O,0,0.75025845,742 -44241,COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccco3)S2)cc1,0,0.5357095,2988 -44247,COc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1,0,0.7741379,577 -44287,COc1ccc2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1,1,0.74301714,790 -44312,Cc1cccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c1,0,0.42849776,4946 -44313,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1,0,0.2770811,9785 -44320,Cc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1,0,0.7938095,466 -44332,CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.6875725,1221 -44364,COc1ccc(N=c2cc(-c3ccc(OC)cc3)oc3ccccc23)cc1,0,0.8003854,429 -44381,O=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccccc1,0,0.4780848,3923 -44383,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC,0,0.15245767,17612 -44397,C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.33815777,7420 -44398,CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1,0,0.29982445,8799 -44403,C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccccc1O,1,0.69211346,1175 -44404,C=CC[N+](C)(C)CC(=O)OCc1ccccc1,0,0.25473788,10812 -44435,Cc1ccc(Nc2nnc(C(C)(C)C)c(=O)n2N)cc1,0,0.27439824,9898 -44438,Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1C,0,0.45246458,4434 -44470,CC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2,0,0.5345788,3007 -44471,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1,0,0.15482926,17423 -44476,CCCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-],1,0.2881119,9301 -44489,Cc1ccc2nc3c(c(C)c2c1)CC(C(Cl)Cl)S3,1,0.7239335,941 -44492,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N(CC)CC,0,0.10949184,20753 -44517,N#Cc1cccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c1C#N,0,0.8806397,123 -44556,CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21,0,0.8958079,89 -44561,CCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-],1,0.28999907,9213 -44595,CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCN(C)C2,0,0.7082118,1039 -44598,COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1,0,0.7785978,544 -44610,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.2624365,10435 -44623,CCOC(=O)C(NC(=O)CCl)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F,0,0.55291384,2721 -44647,FC(F)(F)c1n[nH]c(=S)n1/N=C/c1ccco1,0,0.14358379,18275 -44695,CCOC(=O)C(NC(=O)NCc1ccc(F)cc1)(OCC)C(F)(F)F,0,0.15971315,17048 -44703,C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,0,0.6294666,1741 -44712,CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CC(C)(C)CC1=O,0,0.11349854,20479 -44731,C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2,1,0.6842472,1245 -44738,Cc1cc(Nc2ccc3c(c2)OCCO3)c2cccc(C)c2n1,0,0.8363651,283 -44796,O=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O,0,0.23648953,11788 -44813,COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.44463366,4592 -44814,CCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O,0,0.3033737,8653 -44836,CC1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1,0,0.100556076,21293 -44852,Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.4826622,3828 -44859,CC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.25095367,11005 -44865,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC,0,0.3056028,8572 -44869,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1,0,0.41028443,5371 -44894,COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.24112862,11509 -44900,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1Cl,0,0.43996507,4685 -44908,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/C=C/c3ccccc3)CC2)cc1,0,0.18182518,15338 -44911,CCOP(=O)(OCC)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.29379916,9066 -44922,COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1,0,0.730011,890 -44928,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.20272201,13863 -44965,O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(F)c1,1,0.4739776,4000 -44970,COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)[nH]c2=O)cc1OC,1,0.56326777,2577 -44982,CCCCCCCN(C(=O)CCl)c1ccccc1C,0,0.88256824,115 -44994,COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(C)cc1C)CC2,0,0.5363801,2980 -45002,CC(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,1,0.77534175,570 -45049,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.46655247,4138 -45053,O=C1C(=O)N(O)C2CCCCC2N1O,0,0.19397855,14469 -45058,Cc1cc(N/N=C/c2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1,1,0.85574263,201 -45060,CON1C(=O)C(=O)N(OC)C(C)(C)C1(C)C,0,0.21240641,13225 -45113,CC(C)NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.16352485,16757 -45127,COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)cc1,0,0.70595074,1061 -45132,CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.5183768,3262 -45134,Cc1cc(-c2ccccc2)n(-c2ccc(C(N)=O)cc2)n1,0,0.29751566,8898 -45138,O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccccc2Sc2ccccc21,0,0.7411083,807 -45146,Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1,0,0.607232,2030 -45173,O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1,1,0.42021078,5151 -45191,COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC,0,0.46426606,4185 -45201,Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.5340196,3018 -45202,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.6647518,1399 -45217,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.5311065,3069 -45247,COc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.8718606,153 -45262,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)OCC(C)C)cc1,0,0.14472647,18190 -45266,COc1ccc(/C(C)=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.13992292,18536 -45271,C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1,0,0.14836062,17908 -45276,O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.6940175,1158 -45279,Cc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1,0,0.26459888,10344 -45280,CC(=O)N1N=C(c2ccco2)CC1c1ccc(C)cc1,0,0.2969675,8927 -45289,O=[N+]([O-])c1ncn(Cc2ccccc2Cl)n1,0,0.21624786,13008 -45296,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3cc(OC)ccc3OC)[nH]n2)cc1,0,0.5659963,2537 -45339,Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1,0,0.6634167,1412 -45364,CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccnc2)cc1,0,0.5082285,3412 -45366,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,1,0.37506908,6306 -45382,COc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc1OC,0,0.19536793,14363 -45398,O=C(N/N=C/c1ccc(Br)s1)c1ccccn1,0,0.35500807,6896 -45403,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1,1,0.49216548,3670 -45438,CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O,0,0.37799397,6221 -45451,C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1nccs1,1,0.7860938,513 -45456,Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3SC(F)(F)F)n2)c(C)c1,0,0.9169916,53 -45475,Clc1ccc(-c2csc3ncnc(Cl)c23)cc1,1,0.7056697,1064 -45511,Brc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2N1,1,0.83729815,279 -45538,COc1cc(OC)c(OC)cc1/C=N/NC(=O)C[n+]1ccccc1,0,0.4667159,4133 -45558,Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3SC(F)(F)F)n2)cc1,0,0.88371545,111 -45576,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC,1,0.7706243,590 -45578,COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.14569937,18113 -45614,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccccc1,0,0.44807962,4517 -45622,COc1cc(C)c(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.67441005,1333 -45623,CCC(=O)N1CCC(c2ccc(OC)cc2)=N1,0,0.20989966,13376 -45657,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.32024652,8025 -45663,COc1ccccc1/C=N/NC(=O)C(C)Cn1cnc2ccccc21,0,0.4034076,5559 -45664,O=C(N/N=C/c1ccco1)c1cc(-c2cccs2)[nH]n1,0,0.38723564,5956 -45671,C/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.1327199,19051 -45672,N#Cc1c(-c2ccccc2F)cc(-c2cccnc2)nc1N,0,0.7373037,840 -45701,COc1cccc(-c2nc(Oc3cccc(C)c3C)c3ccccc3n2)c1O,0,0.7549044,705 -45705,Cc1ccc2cc(/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)nc2c1,0,0.54758084,2806 -45706,Cc1ccc(C(=O)N/N=C2/NC(=O)CC(C(=O)Nc3ccccc3)S2)cc1,0,0.16425955,16703 -45710,CCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.105208226,21010 -45733,COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCc1nc2ccccc2[nH]1,0,0.47610494,3957 -45745,COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1,0,0.56510556,2551 -45752,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ncc(Br)cc2Br)cc1,0,0.763567,640 -45757,Cc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1,0,0.542151,2895 -45782,CCn1nnc(NC(c2ccc(F)cc2)P(=O)(OCC(C)C)OCC(C)C)n1,0,0.20511803,13715 -45784,Cc1ccc(N=Cc2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1,1,0.88584036,107 -45797,Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2ccc(Br)s2)c1,0,0.8275872,313 -45801,COC(=O)[C@@H](NC(=O)Nc1cccc(Br)c1)C(C)C,0,0.15864086,17137 -45814,CCN1CNC(=S)N(C(C)c2ccccc2)C1,0,0.2393973,11617 -45829,CCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.70274985,1081 -45830,Cc1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1C,0,0.636372,1649 -45843,CC(=O)c1nc(N2C(=O)CC(Cc3ccccc3)C2=O)sc1C,0,0.31173632,8328 -45859,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.7993741,436 -45872,O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1,0,0.21794887,12909 -45876,Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1C,0,0.52199763,3206 -45918,O=C(O)c1cccnc1Cl,0,0.106151514,20956 -45939,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(O)cc1,0,0.58484954,2288 -45945,Cc1ccsc1/C=N/NC(=O)c1ccco1,0,0.23285787,12000 -45946,O=C(O)CSc1c(-c2cccs2)[nH]c2ccccc12,0,0.4007441,5632 -45956,Cc1ccc2cc(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.19634537,14293 -45972,O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1,1,0.91783077,50 -45975,CCS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.2583448,10627 -45976,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)cc1,0,0.16831173,16362 -46024,O=S(=O)(/N=C(\c1ccccc1F)N1CCCCC1)c1ccccc1,0,0.21768466,12929 -46025,CCCN(CCC)C(=O)NC1CC(=O)N(c2ccc(OC)cc2)C1,0,0.10730339,20895 -46029,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.13441563,18925 -46053,CCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.61159074,1972 -46066,COc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.855017,204 -46086,CCOC(=O)CSCC(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.15283403,17584 -46112,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.09257793,21776 -46120,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.11402851,20445 -46152,CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O,0,0.36307412,6667 -46179,CCCCCCC(=O)N/N=C/c1ccco1,0,0.43590054,4773 -46195,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.42392853,5065 -46198,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1,0,0.5290313,3099 -46212,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.4852989,3792 -46238,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.17122588,16145 -46240,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccccc1,0,0.14809915,17925 -46257,O=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.7815725,535 -46258,CCOc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1,0,0.5137855,3327 -46269,CCCCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.18948612,14801 -46273,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1,0,0.13823932,18655 -46318,COc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.30460352,8616 -46332,CC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.46665412,4135 -46337,COc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1,0,0.49832478,3578 -46345,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.94814557,14 -46357,COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.10444824,21046 -46364,S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1,1,0.7957303,459 -46393,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.19357994,14501 -46404,COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1,0,0.48019022,3875 -46438,COc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.5043337,3464 -46439,COc1ccccc1-c1nnc(NC(=O)C2=COCCO2)o1,0,0.118344665,20154 -46451,CCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.5157669,3288 -46455,COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)cc(OC)c1O,0,0.4932026,3651 -46476,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccccc1,0,0.17208652,16064 -46478,O=C(CSc1ccc(-c2ccccc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.40279573,5574 -46486,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2cccs2)cc1,0,0.17584135,15786 -46497,Cc1cccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)c1,0,0.47383285,4005 -46507,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1,0,0.22339296,12568 -46511,Cc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCOCC1,0,0.13124587,19156 -46513,COc1ccc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC,0,0.50119513,3537 -46516,COc1ccc(CC(=O)NCC(=O)N/N=C/c2ccco2)cc1,0,0.12708017,19460 -46517,O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.30042106,8775 -46542,Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1,0,0.1927553,14548 -46553,COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccc(OC)cc3)C2)cc1,0,0.77563834,566 -46557,COCCNC(=O)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1,1,0.7839379,528 -46559,CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.16150118,16914 -46566,O=C1NC(=Nc2ccccc2)/C(=C/c2ccco2)S1,0,0.7019477,1085 -46567,COC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1,0,0.41127685,5346 -46590,Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-],0,0.36864096,6488 -46606,Cc1cc2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2[nH]1,0,0.37586027,6281 -46614,COC(=O)C1=C(NC(C)=O)CCS1,0,0.16006508,17017 -46630,Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1,1,0.78793395,495 -46632,CCc1ccc(/C=C(/C#N)C(N)=S)cc1,0,0.49661657,3604 -46637,Cc1ccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc2c1C,0,0.83756745,277 -46675,O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.20110732,13974 -46724,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(CC)SC(CC)C2=O)cc1,0,0.13163336,19124 -46742,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cc(C)cc(C)c3)c2c1,0,0.6955622,1141 -46748,O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.17496346,15845 -46760,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,0,0.5191812,3254 -46764,COC(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.19081059,14692 -46765,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCC3CCCO3)c3ccco3)CC2)cc1,0,0.111078426,20639 -46772,CCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.19339061,14512 -46779,CC(C)(C)c1nnc(N/N=C/c2ccccc2)n(N)c1=O,0,0.3841571,6038 -46802,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21,0,0.25188294,10965 -46804,O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2,0,0.56414944,2564 -46814,O=c1c2ccccc2n2c(-c3ccc(C(F)(F)F)cc3)nnc2n1Cc1ccccc1,0,0.5536314,2706 -46913,CC(C)(C)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.19343925,14508 -46936,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.095966876,21584 -46954,Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.4532027,4416 -46958,COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1,0,0.27561978,9842 -46979,Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1,0,0.53692055,2975 -46985,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.16262779,16834 -47011,COC(=O)Cn1c(=NC(=O)c2cc(OC)cc(OC)c2)sc2cc(OC)ccc21,0,0.5640998,2565 -47012,Cc1ccccc1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.15569407,17360 -47025,Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)cc1,0,0.6836726,1248 -47054,CCOc1ccc(NC(=O)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.2103443,13350 -47070,COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.08956826,21951 -47081,COCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.13372064,18982 -47118,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccs3)cc12,0,0.2902316,9208 -47151,Cc1ccc(C)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.23639268,11796 -47156,CN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1,0,0.45310527,4420 -47166,Cc1nc(C)c(CCNC(=O)c2ccc(C(F)(F)F)cc2)s1,0,0.29650247,8943 -47194,Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1,0,0.1551081,17402 -47196,COc1ccc(C(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.21441843,13107 -47237,COc1cccc(CNC(=O)Cc2ccc(Br)cc2)c1,0,0.40796733,5439 -47239,NNC(=S)NCc1ccc2c(c1)OCO2,0,0.18539414,15103 -47250,CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C,1,0.5426476,2887 -47264,C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.07836947,22483 -47282,CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1,0,0.41016862,5377 -47302,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2)cc1OC,0,0.5104643,3378 -47312,Cc1ccc(OCC(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])n1,0,0.25793707,10652 -47337,O=C(COc1ccc(-c2nnco2)cc1)NCc1ccccc1Cl,0,0.16594958,16567 -47341,O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cccnc1Cl,0,0.16412105,16718 -47353,COc1ccc(CN(C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(OC)c1,0,0.34833893,7095 -47413,CCCCNC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(CCOC)c1,0,0.16283026,16820 -47416,CC(C)NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.32683042,7784 -47418,CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C)cc1,0,0.1042028,21061 -47421,Cn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.42676815,4991 -47443,Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C,0,0.3620816,6692 -47455,CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12,0,0.59195316,2205 -47536,COc1ccccc1NC(=O)Cc1nc(CCl)cs1,0,0.513288,3338 -47545,Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1,0,0.45684102,4335 -47556,CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC(F)F)c(OC)c2)c1C,0,0.6481437,1540 -47581,CCOc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.58144826,2335 -47591,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3Cl)ccc21,0,0.37711614,6245 -47604,CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.33712623,7451 -47607,Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,0,0.77450615,576 -47625,COc1ccc(/C=C/C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.31036064,8391 -47633,COc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.17438038,15880 -47639,COc1ccccc1NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.51262295,3345 -47649,Cc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)cc1Cl,0,0.22703712,12331 -47662,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.25990152,10551 -47687,CCN(CC)c1ccc(/C=N/OCC(=O)Nc2cccc(C)c2)cc1,0,0.7297558,892 -47691,CNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.25054842,11024 -47722,O=[N+]([O-])c1cccc(/C([O-])=C(/C(=S)Nc2cccc3ccccc23)[n+]2ccccc2)c1,0,0.36562634,6576 -47738,COc1cc2c(cc1OC)C(c1ccccc1F)OC(=O)C2,0,0.4247591,5041 -47749,CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(=S)N1,0,0.17398989,15914 -47750,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)cc2)NC(=S)N1,0,0.23173176,12065 -47754,CCCCn1c(N)c(NCC(C)C)c(=O)[nH]c1=O,0,0.12981911,19253 -47764,O=C(COc1ccc2c(c1)CCC2)NCc1cccc(Cl)c1,0,0.35108083,7011 -47766,COc1cc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F,0,0.32116544,7984 -47787,Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1,0,0.23651358,11786 -47817,Cc1c(Cl)cccc1NC(=O)CNc1cccc(C(F)(F)F)c1,0,0.46463862,4178 -47827,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C=O)c1C,0,0.40482792,5525 -47833,CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)cc1,0,0.3655606,6581 -47851,O=C(OCC(=O)c1ccc(Cl)s1)c1ccccn1,0,0.2352081,11867 -47852,Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1,0,0.6533382,1493 -47855,Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1,0,0.72459996,938 -47867,O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1,0,0.3868744,5963 -47870,CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2,0,0.55622196,2666 -47876,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)ccc1Cl,0,0.20775092,13554 -47908,Fc1cccc(F)c1/C=C/c1ccc2ccccc2n1,0,0.8215475,333 -47909,Cc1cc(F)ccc1NCC(=O)Nc1ccccc1Br,0,0.34209502,7297 -47934,Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1C,0,0.12385585,19701 -47938,CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.21896747,12827 -47949,COc1cccc(C(=O)NCC(=O)OCC(=O)C(C)(C)C)c1,0,0.061726037,22955 -47987,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.25641003,10733 -47993,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.19335891,14514 -48000,COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.32355413,7890 -48003,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccc1,0,0.23059306,12137 -48007,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19250159,14571 -48023,O=C(COc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.24957104,11074 -48025,COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.5201744,3234 -48027,CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)N1CCOCC1,0,0.14442359,18213 -48045,COc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12,1,0.8620426,173 -48047,NC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1,0,0.34738314,7137 -48049,O=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.08528722,22177 -48064,CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.104324356,21056 -48090,CC(C)(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.18613228,15051 -48097,CCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cccc(Cl)c1,0,0.15970923,17049 -48102,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Br)cc1,0,0.27972683,9653 -48105,O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1,0,0.26144934,10482 -48131,CCc1ccc(NC(=O)CO/N=C(\C)c2cc3ccccc3o2)cc1,0,0.42221555,5105 -48138,Cc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C,0,0.47384313,4004 -48157,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1S(=O)(=O)N(C)C,0,0.1077793,20864 -48164,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C(CC(C)C)CC(C)C)cc2)cc1,0,0.23955058,11605 -48167,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.0785801,22473 -48188,C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1,0,0.29566443,8985 -48193,CC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.41508937,5262 -48205,CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccsc2)cc1,0,0.37488458,6315 -48210,CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1,0,0.18296456,15270 -48219,CCC1CCCCN1C(=S)NCc1ccccc1,0,0.26613176,10269 -48223,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)cn1,0,0.24750574,11185 -48270,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.094158456,21688 -48274,O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12,1,0.7454029,779 -48291,Cc1ccsc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.55369043,2705 -48297,Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2)cc1,0,0.22271678,12604 -48309,CCC(=O)c1ccc(OCC(O)CNCc2ccc(F)cc2)cc1,0,0.46023068,4262 -48321,Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1,0,0.7365092,846 -48386,COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1,0,0.09254346,21778 -48435,CCCCn1c(=O)c(CC(C)=O)nc2ccccc21,0,0.15567188,17361 -48454,Cc1ccc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12,0,0.48386395,3812 -48475,CC(=O)c1cc2c(C)c(C(=O)c3ccccc3)oc2cc1O,0,0.65399486,1489 -48493,O=C(O)c1ccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1,0,0.237521,11727 -48568,COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1,0,0.6301165,1733 -48588,Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1,0,0.31098124,8358 -48597,N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0,0.9460281,17 -48615,O=c1nc(Nc2ccccc2)sc2ccc([N+](=O)[O-])cc12,0,0.6487386,1532 -48618,COc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.1760944,15769 -48627,Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.42281657,5090 -48643,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.48942012,3722 -48652,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccccc1,0,0.14743268,17974 -48654,Cc1ccccc1S(=O)(=O)NCc1cccnc1,0,0.186962,14984 -48679,CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(Cl)cc1,0,0.23852542,11674 -48687,Cc1nn(C)cc1CNC(=O)c1ccc(F)cc1,0,0.11333187,20489 -48700,CCC(Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.43885082,4716 -48708,CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21,0,0.37272006,6366 -48723,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl,0,0.46620846,4151 -48738,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1Br,0,0.5610346,2604 -48746,COCCNC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1,0,0.06961532,22774 -48752,Cc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1,0,0.11272249,20537 -48778,Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.21812896,12897 -48846,Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.24426533,11347 -48847,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1,0,0.49910444,3569 -48883,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)c1,0,0.3653396,6590 -48909,Cc1nn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-],0,0.11022079,20701 -48925,Cc1ccc(O)c(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.63290685,1692 -48938,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.57901484,2373 -48969,Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)O)cc1,0,0.10131466,21246 -48980,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1,0,0.24324597,11397 -48981,CCCCn1c(N)c(NCCC(C)C)c(=O)[nH]c1=O,0,0.1334825,18998 -48991,COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.12839262,19362 -49008,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1,0,0.40514603,5508 -49029,COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1,1,0.66464233,1400 -49057,CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O,0,0.42877302,4939 -49059,O=C(CO/N=C/c1ccccc1O)N1CCc2ccccc21,0,0.4808494,3860 -49064,COc1ccc(/C=N/N2CCOCC2)cc1O,0,0.1521037,17639 -49081,CCNS(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1,0,0.27561152,9844 -49104,O=C1NCCCC1C(=O)N/N=C/c1cccc(O)c1,0,0.21239497,13228 -49116,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OC)cc2[N+](=O)[O-])cc1,0,0.5250229,3158 -49137,COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC,0,0.20799735,13523 -49143,COc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1O,0,0.7437978,784 -49157,NC(=O)Cc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.37987325,6165 -49164,O=[N+]([O-])c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.21307087,13184 -49172,O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1,0,0.58919996,2239 -49190,CCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.5409973,2916 -49192,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1,0,0.32452598,7848 -49197,O=C(Nc1cccc2ccccc12)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1,0,0.22474451,12478 -49198,O=[N+]([O-])c1ccc(O)c(/C=N/n2cnnc2)c1,0,0.20488957,13729 -49203,O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1,0,0.54661334,2828 -49213,CC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1,0,0.15038067,17766 -49240,COc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1,0,0.46218807,4224 -49246,CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.27785972,9744 -49253,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc1,0,0.60294557,2074 -49266,COc1ccc(NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.2925153,9095 -49268,Cc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1,0,0.27265182,9975 -49295,COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1,0,0.43262511,4846 -49305,Cc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.13895752,18600 -49309,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1,0,0.10173634,21206 -49320,COc1cccc(CNC(=O)C(c2ccc(Cl)cc2)C(C)C)c1,0,0.31107467,8354 -49338,C=CCn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.5515091,2751 -49359,COc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1,0,0.51096296,3369 -49365,CCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1,0,0.5934728,2191 -49374,COc1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1,1,0.8369417,281 -49400,O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(F)c1,0,0.2206647,12733 -49429,N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)Nc2ccc(Cl)cc2)cc1,0,0.5975232,2142 -49432,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Br)cc1,0,0.34288666,7272 -49434,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1cccc(Cl)c1,0,0.17923895,15540 -49452,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.50826454,3409 -49454,COc1ccc(C2C(C#N)=C(N)Nc3nc4ccccc4n32)cc1,0,0.6455544,1565 -49460,CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1,0,0.34894246,7075 -49461,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc(Cl)c1Cl,0,0.4002369,5646 -49471,O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccccc1,0,0.17439702,15879 -49491,Cc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1,0,0.3959974,5757 -49502,Cc1cccc(C(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.10755219,20881 -49535,Cc1cccc(C)c1NC(=S)NCCc1ccccn1,0,0.13499777,18885 -49537,O=C1CC(C(=O)Nc2ccc(F)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.27170098,10008 -49556,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.6948685,1148 -49572,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12,1,0.30890208,8456 -49591,Cc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)no1,0,0.7770563,558 -49592,CCOC(=O)NC(=O)C(=CNc1ccccc1OC)C(=O)NC(=O)OCC,0,0.26977137,10087 -49599,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)C(C)C)c1,0,0.21933185,12806 -49603,COc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc(OC)c1OC,1,0.5939225,2182 -49604,COc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(OC)c1,0,0.27036184,10063 -49642,Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C,0,0.8421587,257 -49687,N#Cc1ccc(OCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1,0,0.25226963,10946 -49697,CCOc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.093226425,21743 -49713,O=C(O)C1CCC(CNCc2ccccc2Cl)CC1,0,0.22106387,12702 -49716,CCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.1271853,19452 -49734,NNc1nc2c(Cl)cccc2s1,1,0.5537285,2703 -49748,Nn1c(SCC(=O)Nc2nc3ccccc3s2)nncc1=O,0,0.16754164,16434 -49760,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)s1,0,0.11896012,20101 -49782,COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.094536036,21669 -49801,Cc1cc(Nc2ccccc2)nc2cc(O)ccc12,1,0.67857325,1291 -49831,Cc1ccc(C=Nc2cccnc2N)cc1,0,0.41531417,5258 -49835,Cc1c(C)c(C)c(/C=[N+](/C)[O-])c(C)c1C,0,0.6644246,1403 -49858,Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.34126908,7318 -49863,CCn1ncc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C,0,0.34564996,7184 -49889,CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.73899376,828 -49891,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1,1,0.73996985,824 -49905,Cc1ccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1C,0,0.47997293,3881 -49906,O=C(N/N=C/c1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3226258,7926 -49908,CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1,1,0.75471276,708 -49930,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)CC1,0,0.14133006,18439 -49949,C#CCn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.48857376,3735 -49956,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccccc1,0,0.15743321,17228 -49999,Clc1ccc(C[n+]2csc3ccccc32)cc1,0,0.5099144,3382 -50014,Cc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.15674296,17273 -50034,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1,0,0.7905315,488 -50049,CC(=O)Nc1cccc(NC(=O)COc2nncc3ccccc23)c1,0,0.18951468,14796 -50057,N#CCC(=O)NCCCc1ccccc1,0,0.16655578,16514 -50060,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1,1,0.62048155,1857 -50066,Cc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1,0,0.23832957,11686 -50071,CCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.51211095,3351 -50122,COC(=O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br,0,0.12211193,19852 -50158,CC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1,0,0.26766533,10192 -50161,CC1=C(C(=O)Nc2ccc(C)cn2)C(c2cnn(C)c2)C2=C(CCCC2=O)N1,0,0.38866138,5920 -50162,CCCCn1c(=O)c(C=Nc2cc([N+](=O)[O-])ccc2OC)c(O)n(CCCCl)c1=O,0,0.27715904,9779 -50165,CCOC(=O)NC(=O)c1cn(CCN(C)C)c(=O)[nH]c1=O,0,0.1068877,20923 -50171,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Cl,0,0.3413398,7317 -50216,COc1ccc2c(c1)[nH]c1c(Cl)ncnc12,0,0.5440083,2870 -50223,COc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1,0,0.60537827,2046 -50231,O=C(NCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1,0,0.25565183,10780 -50249,CC(C)C(=O)NC(NC(=O)C(C)C)c1ccc([N+](=O)[O-])cc1,0,0.2335819,11954 -50253,CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC,1,0.39694527,5731 -50291,CCOc1ncccc1C(=O)NCc1ccccc1,0,0.19882125,14127 -50300,CCc1cccc(C)c1NC(=O)CNCc1ccccc1,0,0.19626488,14305 -50304,CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.8518244,211 -50305,CC(C)NC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.35343492,6946 -50322,COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl,0,0.29652965,8942 -50337,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl,0,0.5202798,3231 -50367,COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C,0,0.32884535,7722 -50374,O=[N+]([O-])c1cccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1,0,0.86694324,163 -50382,Cc1ccc(C)c(NC(=S)N(C)CCc2ccccn2)c1,0,0.23865764,11667 -50411,COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2Cl)cc1OC,0,0.1738984,15924 -50412,Cc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.3697346,6455 -50423,Cc1nc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c(Cl)cc1Cl,0,0.60531765,2048 -50426,COc1cc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)cc(OC)c1,0,0.29813412,8880 -50461,Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1cccnc1,0,0.29184216,9132 -50470,Cc1cccc(C)c1NC(=O)CSc1ccc([N+](=O)[O-])cn1,0,0.13546133,18854 -50471,O=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1,0,0.19639654,14288 -50474,CCC(=O)NCCNc1ccc([N+](=O)[O-])cn1,0,0.10193524,21191 -50538,COc1ccc(-c2cc(=O)oc3cc(OCC(C)=O)ccc23)cc1,0,0.40414095,5536 -50539,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.28964716,9232 -50546,CCCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OC,0,0.12769741,19413 -50549,CCOc1ccc(C(=O)NNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC,0,0.17050765,16200 -50555,Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C,0,0.4833404,3818 -50558,COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1,0,0.46414945,4187 -50565,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1,0,0.13111185,19164 -50578,COc1cc(C=O)ccc1OCCCCOc1ccccc1[N+](=O)[O-],0,0.5640451,2566 -50629,O=C(COc1ccc(Br)cc1Cl)NC1CCCCC1,0,0.22540896,12438 -50633,O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.51189864,3354 -50650,Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1C,0,0.6390825,1627 -50725,CC1CN(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC(C)O1,0,0.11176885,20592 -50727,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.23841865,11680 -50728,CN(C)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1,0,0.7337176,860 -50772,Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1,0,0.64733666,1551 -50788,Cc1ccc(-n2c(SCC(N)=O)nc(O)cc2=O)cc1,0,0.17228596,16049 -50797,CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1Cl,0,0.1476853,17956 -50800,CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccccc3C(F)(F)F)c(=O)c3ccccc23)n1,0,0.62275195,1823 -50854,Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.19408937,14457 -50865,Cc1ccnc(NC(=O)CCCc2ccccc2)c1,0,0.17289823,16005 -50869,CC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.12315365,19759 -50877,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1CC=C(c2ccccc2)CC1,0,0.6797897,1278 -50879,Cc1nnc(-c2ccc(Oc3ccc(Br)cc3)c([N+](=O)[O-])c2)o1,0,0.42436114,5051 -50962,C[n+]1ccn(CC(=O)c2ccc(Br)cc2)c1,0,0.28621098,9364 -50963,Brc1ccc(CN2C3=NCCCN3c3ccccc32)cc1,0,0.5648255,2556 -50966,COc1ccccc1NC(=O)C(=O)NCc1ccccc1Cl,0,0.19595166,14321 -50973,CCOC(=O)C(=O)NC(C)CCc1ccccc1,0,0.19639851,14287 -50976,Cc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.09716757,21499 -51019,COc1ccccc1N1CCN(C(=O)/C=C/c2ccco2)CC1,0,0.44238243,4629 -51025,C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.723546,944 -51033,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C,0,0.6799476,1277 -51038,Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.2935538,9072 -51066,Cc1cc(C(F)(F)F)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.6259331,1778 -51067,COC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.19082598,14691 -51072,CCCCN(CC)C(=O)c1ccc2c(c1)OCO2,0,0.10273812,21137 -51086,CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O,1,0.7104851,1019 -51089,COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1,0,0.2664808,10249 -51090,COc1ccc(CCNC(=O)CCCOc2ccc(C)cc2)cc1OC,0,0.14893764,17869 -51102,C=CCn1c(-c2ccccc2OC)n[nH]c1=S,0,0.19926612,14102 -51116,CC(C)CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1,0,0.15783301,17196 -51120,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,0,0.33304685,7595 -51150,CCOC(=O)Nc1sc(C)c(C)c1C(=O)OCC,0,0.29876164,8860 -51152,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC2)c1,0,0.1677447,16409 -51166,COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1,0,0.48202458,3838 -51187,CCCCCCCCNC(=O)c1cnccn1,0,0.59367913,2187 -51198,COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1OC,0,0.21388637,13137 -51202,COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl,0,0.30937433,8434 -51222,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F,0,0.14677916,18028 -51224,CCCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1,0,0.1623818,16847 -51239,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1,0,0.47369063,4008 -51240,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.48538095,3790 -51245,CCCCC(=O)NCc1ccc(F)cc1,0,0.16206634,16876 -51278,CC1CCCN(C(=O)CCc2ccccc2)C1,0,0.08549623,22164 -51279,O=C(COc1ccc(Br)cc1)NCCO,0,0.1347254,18902 -51297,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1,0,0.15120134,17705 -51318,CC1CCN(CCCCOc2ccccc2Br)CC1,0,0.49980125,3556 -51336,CCOC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OCC)c1ccccc1)c1ccccc1,0,0.27163407,10013 -51351,CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.241084,11514 -51371,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.1022058,21176 -51372,COCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10063781,21284 -51375,CCC(CC)NC(=O)/C=C/c1ccccc1Cl,0,0.39976585,5662 -51405,Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1,0,0.53449816,3008 -51406,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0,0.17109716,16158 -51411,COCC(C)NC(=O)C(C)Oc1ccccc1,0,0.2315117,12077 -51419,Cc1ccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.07214892,22695 -51427,CC(=O)NN=C1CCC(c2ccccc2)CC1,0,0.18257278,15296 -51441,Cc1cccc(NC(=O)COc2ccc(/C=N\n3cnnc3)cc2)c1,0,0.2717916,10007 -51450,CCOC(=O)C(=O)N1CCN(CC)CC1,0,0.13463537,18913 -51453,CCCCOCCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.14070357,18477 -51471,O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.091984525,21813 -51500,C=CCN(CC=C)C(=O)c1cc2ccccc2c(=O)o1,0,0.5530354,2717 -51501,COC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.14688045,18019 -51517,Cc1cnn(CCC(=O)NNC(=S)NCC(C)C)c1,0,0.12617333,19527 -51520,CC1CC(C)CN(CCCCOc2ccc([N+](=O)[O-])cc2)C1,0,0.3720282,6386 -51522,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1C,0,0.11607718,20324 -51523,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.32108483,7991 -51525,O=[n+]1cc(-c2ccc(Br)cc2)n([O-])c2c1CCC2,0,0.37526384,6301 -51533,CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC,0,0.54134965,2905 -51578,O=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.29984087,8797 -51587,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,0,0.643415,1586 -51598,CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1,0,0.49808487,3586 -51600,O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(NCCCO)n2)cc1,0,0.4931273,3655 -51648,Fc1ccccc1CCNCc1ccccc1,0,0.28994942,9216 -51651,CCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl,0,0.48485488,3801 -51660,COCC(=O)Nc1cc(C(=O)NCC(C)C)ccc1Cl,0,0.08452199,22214 -51669,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CC=C(c3ccccc3)CC2)ccc1C,0,0.33310974,7589 -51690,CCn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.16065657,16976 -51722,CC(C)C(C)NCc1ccc(C(F)(F)F)cc1,0,0.30419627,8628 -51752,COc1cc(OC)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(OC)c1,0,0.41787723,5200 -51777,COC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C,0,0.54445136,2860 -51796,O=[N+]([O-])c1cccc(-c2cc3cccc[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1,0,0.7727658,582 -51804,CN(C(=O)CSCC(=O)O)C1CCCCC1,0,0.13821225,18660 -51811,CCCCCCC(=O)c1c(O)n(-c2ccccc2OC)c(=O)[nH]c1=O,0,0.27602756,9829 -51846,Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.11624921,20312 -51854,CC(C)N1CCC(=NNC(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.22939746,12210 -51865,CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(Cl)c1O,0,0.91835093,48 -51873,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2c(=O)cnc3ccccc32)c1,0,0.1918408,14615 -51876,Cc1cc(C)c(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)c(C)c1,0,0.61464506,1923 -51896,CCNC(=O)CCSc1nnc(-c2ccco2)o1,0,0.068098605,22802 -51899,COc1ccc(-c2nc(C(F)(F)F)c(OC)o2)cc1OC,0,0.3676054,6518 -51945,Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1,0,0.36729178,6525 -52002,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C,0,0.1807556,15418 -52004,CCCCCCCNC(=O)C1CC(=O)N(C)C(=Nc2ccc(OC)cc2)S1,0,0.2518227,10968 -52012,CC(=O)c1sc(NC(=O)COc2ccc(C)c(C)c2)nc1C,0,0.42246106,5097 -52027,CC(C)N(N=Nc1ccc([N+](=O)[O-])cc1)C(C)C,0,0.30133766,8735 -52056,COC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1,0,0.30873442,8465 -52057,COc1cc(OC)c(/C=N/NC(N)=S)cc1Br,0,0.6025551,2084 -52062,CCC1=NC(c2ccc(OC)c(OC)c2)N(O)C1(C)C,0,0.23941617,11616 -52064,Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.4810006,3858 -52066,CC/C(=N/Nc1cccc(Cl)c1)c1cnnc(SC)n1,0,0.23864678,11669 -52090,CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.21692927,12975 -52103,Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1,0,0.26017785,10540 -52124,CC(C)(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,1,0.4862663,3768 -52129,CCCCNC(=O)CCCCC(=O)N/N=C/c1ccccc1Cl,0,0.19177422,14621 -52179,Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.4039166,5543 -52184,CCCCCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.16818441,16377 -52210,COC(=O)c1cc(CNC(=O)c2ccc(O)c(Cl)c2)ccc1OC,0,0.23903424,11636 -52223,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.37123096,6416 -52228,COc1cc(OC)cc(C(=O)NCCCN2CCN(CCCNC(=O)c3cc(OC)cc(OC)c3)CC2)c1,0,0.33340952,7578 -52242,C/C(=N/NC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.24064435,11540 -52243,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1,0,0.09053486,21896 -52263,COc1ccc(NC(C)=O)cc1CNC(=O)COc1c(C)c(C)cc(C)c1C,0,0.4037895,5551 -52271,Cc1ccc(CN2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.12309364,19764 -52275,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)cc1,0,0.29163173,9142 -52277,CCOC(=O)/C(C#N)=C1\CCCN1CC(N)=S,0,0.17540924,15818 -52308,Cc1nn(C)c(C(=O)N2CCOCC2)c1Cl,0,0.11032867,20691 -52330,COC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.21527684,13054 -52337,CCn1cc(/C=N\NC(=O)c2ccccc2Cl)cn1,0,0.2520425,10957 -52347,COc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCc2ccccc2-3)cc1,1,0.85941356,188 -52350,Cc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.4264441,4996 -52356,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3,0,0.6312867,1718 -52358,CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.22562781,12424 -52367,COc1ccc(CC(=O)O)cc1O,0,0.13577491,18828 -52380,COc1ccc2ccc(=O)oc2c1CC=C(C)C,0,0.50088483,3540 -52383,COC(=O)c1cc(O)c(O)c(O)c1,0,0.18705517,14972 -52384,COc1ccc2ccc(=O)oc2c1,0,0.2590454,10599 -52386,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.6448528,1574 -52389,COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O,0,0.58044225,2348 -52408,COc1cc2occc2c2oc(=O)ccc12,0,0.43998462,4684 -52456,COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC,0,0.5547374,2684 -52469,O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cc1F,0,0.093371846,21736 -52488,CC(C)CN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14799677,17934 -52498,CC1CCC/C(=N/NC(=O)c2ccccc2-n2cccc2)C1,0,0.3011976,8739 -52503,CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.2099137,13374 -52505,CCOC(=O)C(=NC(C)(C)C)NNc1cccc(C(F)(F)F)c1,0,0.23173457,12063 -52519,Cc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1,0,0.40032908,5641 -52532,O=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.118447445,20143 -52534,COc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC,0,0.58267933,2318 -52552,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc21,0,0.24413237,11350 -52569,N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1,0,0.8669756,161 -52617,O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cccc(F)c2)c1)c1cccc(F)c1,0,0.69507915,1147 -52629,CNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1,0,0.2060526,13662 -52643,Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1,1,0.61215246,1955 -52667,CC(C)C12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.22286935,12593 -52702,Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12,0,0.8884771,100 -52706,O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.31584096,8186 -52707,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,0,0.39627948,5749 -52708,COC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1,0,0.61371386,1935 -52733,COc1cc(/C=N/NC(=O)Cc2cccs2)c([N+](=O)[O-])cc1OC,0,0.4595663,4278 -52737,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl,0,0.34117588,7322 -52763,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(-c2ccccc2)cs1,0,0.44695202,4537 -52773,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.23076808,12124 -52801,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.61355865,1938 -52807,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.21240458,13227 -52821,C=CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC,0,0.64125156,1609 -52822,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1C,0,0.18331379,15247 -52825,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1Cl,0,0.4268911,4988 -52837,CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12,0,0.25721487,10687 -52852,Cc1cc(C)cc(OCC(=O)OCC(=O)NCc2cccs2)c1,0,0.13498758,18887 -52880,COc1ccc(OCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.12244856,19825 -52901,COC(=O)c1ccc(C)c(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.10308792,21120 -52904,C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccccc1OC(F)F,0,0.23845465,11679 -52914,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.21001954,13367 -52932,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.100642934,21283 -52969,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C,0,0.27818492,9729 -52998,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc2ccccc2oc1=O,0,0.63379943,1680 -53003,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)C)c1,0,0.124511756,19653 -53008,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21,0,0.09177307,21825 -53011,O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12,0,0.88385606,110 -53020,COc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.5193097,3251 -53026,CC(=O)N1N=C(c2ccc(Br)cc2)OC1(C)CC(=O)Nc1ccccc1,0,0.1808612,15414 -53034,O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,1,0.54449815,2859 -53041,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl,0,0.39880538,5692 -53049,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1,0,0.6099885,1990 -53081,COc1ccc(Br)cc1/C=N/Nc1cccc(C(=O)O)c1,0,0.61929476,1881 -53093,Cn1c(N)c(C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.34591347,7179 -53110,COc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.15106845,17718 -53163,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1,0,0.18686716,14992 -53175,O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.2868286,9336 -53203,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16302286,16802 -53211,Cc1ccccc1NC(=S)NC(C)CCc1ccccc1,0,0.30532756,8582 -53216,O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cccc(Br)c1,1,0.5961743,2155 -53225,COc1cccc(Nc2n[nH]c(=S)s2)c1,0,0.24584992,11262 -53240,C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(C(C)(C)C)cc1,0,0.5382427,2951 -53245,Cc1ccc(NC(=O)c2ccncc2)cc1S(=O)(=O)N(C)C,0,0.15072249,17746 -53258,CCc1cccc(CC)c1NC(=O)CCCSc1nc2ccccc2s1,0,0.5238871,3178 -53291,Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1,0,0.52025837,3232 -53296,CC(C)NC(=S)N/N=C1\CCCCc2ccccc21,0,0.32099453,7997 -53301,CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(Cl)cc1,0,0.40938124,5399 -53305,O=C(NNS(=O)(=O)c1cccc(Cl)c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17453352,15874 -53308,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3Cl)[nH]c2c1,0,0.3525376,6975 -53311,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.44395763,4602 -53380,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cccs1,0,0.09720831,21495 -53400,CC(C)NC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.4595517,4279 -53403,Cc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12,0,0.47236234,4028 -53409,Cc1ccc(CNC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1,0,0.31316137,8266 -53412,CC(C)=CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.20511091,13718 -53432,CNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.25007135,11048 -53456,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c1,0,0.7573982,687 -53468,Cc1cnc(C(=O)Nc2nc(-c3ccccc3)cs2)cn1,0,0.49544317,3621 -53475,CCOc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O,0,0.118229136,20162 -53498,COc1ccc(-c2cc(C(=O)NN)n(-c3ccccc3)n2)cc1,0,0.49688244,3603 -53515,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21,0,0.6918332,1179 -53519,Cc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.22530234,12446 -53534,CCOP(=O)(OCC)C(NC(=O)C(F)(F)F)c1ccccc1,0,0.2242215,12509 -53535,CNc1ccccc1C(C)(C)c1cc(-c2ccc(F)cc2)no1,0,0.634946,1663 -53539,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)c1,0,0.22440848,12497 -53547,Nc1nnc(SCC(=O)OCc2ccccc2)s1,0,0.1991928,14110 -53555,CCn1c(P(C)(=O)[O-])nc2ccccc21,0,0.15693253,17257 -53601,O=C(/C=C/Nc1ccc(Cc2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F,0,0.8258377,316 -53606,COc1cc(C)ccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1,0,0.4332486,4835 -53621,CC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1,0,0.18358916,15224 -53632,CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC,0,0.69254893,1170 -53645,CCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12,0,0.45273525,4429 -53650,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1,0,0.6207986,1853 -53682,Cc1cccc(CSC(=N)N)c1,0,0.21197031,13251 -53692,CC(=O)Nc1ccccc1OCC(=O)N(Cc1ccccc1)C(C)C,0,0.18665023,15008 -53698,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCOC,0,0.5043914,3463 -53703,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC(C)(C)C)c1,0,0.065656036,22862 -53709,CC(C)C(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O,0,0.268162,10164 -53712,Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1,0,0.3321671,7625 -53738,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1,0,0.16124421,16934 -53770,O=C(Nc1ccccc1-c1ccccc1)c1cccc(C(F)(F)F)c1,0,0.6945533,1153 -53779,C/C(=N\OCC(=O)Nc1ccc(F)c(F)c1F)c1cc2ccccc2o1,0,0.5484008,2789 -53795,Cc1cc(C)c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c(C)c1,1,0.7552529,704 -53796,COc1ccc(NP(=O)(Nc2ccc(OC)cc2)Oc2ccccc2)cc1,0,0.48582494,3781 -53801,COc1ccc(CNC(=O)CSc2ccc(Br)cc2)cc1OC,0,0.17120115,16148 -53811,C/C(=N\N=C(N)N)c1cccc([N+](=O)[O-])c1,0,0.20797254,13526 -53812,COc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.09396531,21700 -53848,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1,0,0.44382253,4606 -53862,COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccsc1=N,0,0.18134418,15371 -53864,CCOc1ccc(/C=N/OCC(=O)NCc2cccs2)cc1,0,0.22181834,12651 -53908,O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1,0,0.7423642,799 -53942,CCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.46344334,4196 -53953,COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.43726486,4739 -53983,COc1cc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC,0,0.47921014,3903 -54000,CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2,0,0.16846457,16345 -54028,Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.46117622,4249 -54032,O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1,0,0.29502237,9017 -54065,CCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1,0,0.18143743,15358 -54074,CN(C)c1cccc(C(=O)OCC(=O)Nc2nccs2)c1,0,0.09435639,21679 -54086,O=C(COc1ccc(Br)cc1Cl)NC(=O)NCc1ccccc1,0,0.33446428,7545 -54118,CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C(C)=O)c1C,0,0.18601514,15061 -54150,COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1,0,0.6844233,1243 -54191,Cc1c(NC(=O)C(C)OC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.08533727,22175 -54235,C=CCNC(=S)N/N=C(\C)c1cccc(OC)c1,0,0.20735113,13581 -54238,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CCCO1,1,0.5136886,3329 -54244,Cc1ccc(C)c(OCCSc2nnc(-c3cccnc3)n2N)c1,0,0.19090818,14685 -54274,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC(C)(C)C,0,0.33625653,7476 -54291,C/C(=N\Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2,0,0.7524818,728 -54297,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.31984863,8042 -54314,O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(C(F)(F)F)cc1,0,0.59308016,2198 -54356,CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.51164967,3361 -54386,Cc1cc(NC(=O)/C=C/c2cccc(Cl)c2)n(-c2nc3ccccc3[nH]2)n1,1,0.8569916,198 -54391,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C)nc2ccccc21,0,0.40102717,5626 -54397,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1F,1,0.68374705,1247 -54401,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])cc2)n1,0,0.34416845,7226 -54402,Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl,1,0.9082797,65 -54403,CCc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.44436276,4597 -54410,COC(=O)NNC(=S)NCc1ccccc1,0,0.18303527,15266 -54414,O=C(NC(=S)Nn1cnnc1)c1cccc(Br)c1,0,0.200743,13998 -54416,S=C(Nc1cccc(Cl)c1)Nc1ccc2cn[nH]c2c1,0,0.4985566,3572 -54424,O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)C1=COCCO1,0,0.43241203,4852 -54467,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,1,0.5488069,2786 -54473,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1,0,0.36079773,6723 -54481,CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.20961703,13403 -54497,O=Nc1ccc(NOC(=O)c2ccccc2)cc1,0,0.23033518,12155 -54498,Nc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1,0,0.7970687,449 -54521,Cc1ccc(CNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,1,0.7915316,480 -54559,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.13383049,18974 -54607,Cc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.15416963,17467 -54608,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1,0,0.7279498,909 -54614,Cc1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.4754166,3969 -54633,Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.07500173,22607 -54649,CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,0,0.15992072,17031 -54661,c1ccc(CCNCc2ccccc2)cc1,0,0.36514604,6602 -54670,COCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,0,0.10859467,20812 -54704,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,0,0.39771283,5713 -54740,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,0,0.29931188,8830 -54745,C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.2170165,12970 -54747,CNC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.39988327,5658 -54748,Clc1ccc(CSc2nnc3ccccn23)c(Cl)c1,0,0.43489736,4794 -54753,CCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C,0,0.121200606,19931 -54765,CCc1cccc(C)c1NC(=O)COn1nnc2ccc(C(F)(F)F)cc21,0,0.34314236,7261 -54773,COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.19286986,14543 -54781,Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1,0,0.13069929,19196 -54786,CCOc1ccccc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.49614844,3608 -54798,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C,0,0.2266542,12350 -54803,CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1,0,0.2355733,11847 -54816,CCn1c2ccccc2c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc21,0,0.15065062,17751 -54825,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.59779865,2139 -54835,O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccccc1,0,0.42805433,4959 -54855,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1,0,0.16324307,16780 -54870,CC(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.32195723,7953 -54901,CC(C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1,0,0.07209632,22697 -54973,COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N,0,0.87216514,151 -54995,CC1CCc2sc(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)cc2C1,0,0.55647266,2663 -55007,COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)cc2)c1,0,0.17330554,15968 -55091,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15369374,17503 -55130,Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1C(F)(F)F,0,0.12408762,19681 -55141,O=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1,0,0.08797343,22041 -55148,CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1,0,0.10338867,21099 -55153,CCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1279908,19390 -55159,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1,0,0.35313952,6956 -55175,Cn1cccc1CC(=O)NNC(=O)Nc1ccc(F)cc1,0,0.12126803,19922 -55195,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.05654634,23073 -55196,CC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1,0,0.1708033,16176 -55213,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1cccs1,0,0.37586057,6280 -55214,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-],0,0.30355635,8644 -55219,Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.094657384,21663 -55243,CNC(=S)N/N=C/c1ccccc1Cl,0,0.2793075,9672 -55263,Cc1cccc(C)c1NC(=O)CN(C)c1ccc(C(F)(F)F)cn1,0,0.18416227,15187 -55268,O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccc(Br)cc1,0,0.42750123,4972 -55280,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)ccc1C,0,0.14896491,17867 -55283,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1,0,0.12651151,19502 -55300,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1,0,0.32110503,7990 -55312,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.557549,2648 -55335,Cc1ccc2nc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)sc2c1,0,0.51178527,3359 -55344,Cc1ccc(-n2nc(C)c(C(C)(O)C(F)(F)F)c2N)cc1,0,0.39023286,5885 -55348,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1,0,0.4038459,5546 -55352,CC1CCCCC1NC(=O)CSCC(=O)O,0,0.114974126,20387 -55363,CCCCS(=O)(=O)Nc1ccc(C)cn1,0,0.17608133,15772 -55393,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.10148009,21232 -55397,COc1cc(CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc(OC)c1OC,0,0.08599862,22135 -55402,CC(=O)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.15887123,17114 -55407,CCOC(=O)/C(=C\c1ccc(Cl)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1,1,0.7843243,525 -55418,Cc1nn(-c2ccccc2)c(N)c1C(O)(CC(=O)C(F)(F)F)C(F)(F)F,0,0.24723575,11195 -55540,COc1ccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)cc1OC,0,0.12260872,19806 -55558,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1F,0,0.3998392,5660 -55564,CCOC(=O)N/N=C1\CC(C)CC(C)(C)C1,0,0.21336749,13165 -55571,O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC2=NCCCS2)cc1,1,0.9481246,15 -55608,COc1ccc(-c2c(-c3csc(C)n3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1,0,0.7074562,1045 -55614,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1,0,0.5381635,2953 -55623,CC(C)NC(=S)Nc1cccc2cnccc12,0,0.29832682,8873 -55635,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3cccs3)c2)cc1,0,0.23260725,12016 -55636,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2)c1,0,0.2492674,11092 -55644,CC(C)CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.11947253,20064 -55645,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.17432168,15886 -55646,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCc1ccccc1,0,0.17174964,16101 -55648,N=C1c2ccccc2CN1NC(=O)c1ccccc1,0,0.28883016,9264 -55649,COC(=O)N/N=C(\C)c1ccccc1OC(F)F,0,0.21309805,13182 -55653,COc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1,0,0.49828205,3581 -55657,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1,1,0.52877945,3104 -55667,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.3812052,6121 -55669,Cc1cc(C)cc(NC(=O)C(NCC2CCCO2)c2ccccc2)c1,0,0.25786734,10656 -55672,COc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5573239,2650 -55691,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.3025026,8680 -55706,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.10059566,21288 -55712,CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.4551048,4377 -55751,Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C,0,0.3317145,7634 -55756,CCOC(=O)N/N=C/c1cc(OC)c(O)c(OC)c1,0,0.47200337,4037 -55768,CCOC(=O)c1sc(NC(=O)Nc2ccc(F)cc2)nc1C,0,0.44768935,4525 -55787,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1OC,0,0.14543654,18136 -55807,CCc1cc(SC#N)cc(C)c1NC(=O)CCl,1,0.90185374,76 -55815,CCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12,0,0.2426291,11430 -55835,Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1,0,0.050507583,23141 -55877,COCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.26987484,10082 -55891,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1c(F)c(F)cc(F)c1F,0,0.14035814,18504 -55900,COc1cc2cccc(OC)c(=O)c2c(O)c1OC,0,0.46638134,4143 -55902,O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)cc(Cl)c1,0,0.18731871,14948 -55911,CC1CCCN(C(=O)CCl)C1,0,0.12502354,19613 -55917,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c([N+](=O)[O-])n1,0,0.2823558,9529 -55923,O=C(COC(=O)/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1,0,0.3192929,8059 -55924,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccccc1,0,0.13932495,18568 -55946,CCCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.08137688,22350 -55954,CC(Oc1ccc(F)cc1)C(=O)NN,0,0.18780793,14925 -55973,Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)c(C)c1,0,0.27046224,10061 -56026,Cc1ccc(C)c(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.25954533,10569 -56031,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1,0,0.15401047,17479 -56042,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)c1,0,0.3084535,8472 -56054,CCOC(=O)c1sc2nc3c(SCCC#N)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C,0,0.7326849,873 -56076,Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(=S)NCC1CCCO1,0,0.548155,2793 -56077,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19798766,14177 -56079,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F,0,0.24458084,11332 -56092,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1,0,0.37809673,6217 -56108,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1,0,0.12840049,19361 -56113,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.48104993,3855 -56147,Cc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1S(=O)(=O)N1CCCCC1,0,0.1315213,19134 -56153,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.5525594,2728 -56183,Nc1nccnc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11698059,20261 -56184,O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1cccc(C(F)(F)F)c1,0,0.33774757,7431 -56196,Cc1ccc(-c2cc3c(n2-c2ccc(C(=O)O)cc2)CCCC3=O)cc1,0,0.4678654,4111 -56200,COc1ccc(NC(=O)CSc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.15748699,17223 -56214,CCc1nc2ccc(C(=O)O)cc2nc1CC,0,0.12211846,19851 -56227,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1C,1,0.61487865,1920 -56241,Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.107351296,20893 -56247,CC1CN(S(=O)(=O)c2cccc(C(=O)NN3CCN(C)CC3)c2)CC(C)O1,0,0.11303145,20514 -56248,Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O,0,0.67103773,1354 -56276,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1,0,0.47599384,3960 -56292,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.27647957,9811 -56303,O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.4633634,4200 -56315,Cc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N(C)C,0,0.2614683,10480 -56323,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1,0,0.11380977,20457 -56356,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1,0,0.28659725,9347 -56358,Cc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1,0,0.21938558,12804 -56373,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)CCC2,0,0.12621044,19524 -56379,Cc1cc(=O)[nH]c(NN=C(CC(C)C)CC(C)C)n1,0,0.18483554,15142 -56388,CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.37182325,6394 -56397,Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2)c1C,0,0.6580825,1457 -56403,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.056505933,23074 -56407,COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1,1,0.71859014,977 -56411,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC(C)C(=O)O,0,0.09599097,21582 -56432,CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCc3ccccc32)ccc1Cl,0,0.1737694,15931 -56447,O=C(CC1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1,0,0.29049942,9194 -56453,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1,0,0.23043828,12148 -56460,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(C)cc(C)c2)c1,0,0.31977805,8044 -56463,C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(O)c(OCC)c1,0,0.79521376,460 -56464,COc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.049133673,23162 -56516,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)c2ccccc2)cc1,0,0.15671097,17277 -56537,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.07102654,22723 -56608,Cc1ccc(NC(=O)CSc2nnnn2C)cc1S(=O)(=O)N(C)C,0,0.10812247,20844 -56622,O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.24857633,11129 -56644,C=CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.22013092,12765 -56723,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)c1,0,0.2133956,13162 -56726,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.42076313,5141 -56734,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCCCC2)c1,0,0.20179863,13935 -56745,COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.29409447,9052 -56750,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.24185134,11467 -56761,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.3033411,8655 -56772,N#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl,0,0.49283606,3660 -56807,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl,0,0.15974936,17045 -56819,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2,0,0.18122448,15383 -56845,CC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.20548874,13695 -56858,O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1,0,0.40188205,5600 -56871,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1,0,0.1733411,15964 -56896,COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NC3CC3)c(Cl)cc2Cl)cc1Cl,0,0.3951274,5772 -56902,CCCCn1c(C)cc(/C=C(\C#N)C(=O)O)c1C,0,0.36661354,6547 -56937,Cn1cccc1/C=N/NC(=O)c1ccc(OC(F)(F)C(F)F)cc1,0,0.30646643,8534 -56963,CCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(N)=O)c1C,0,0.33863145,7406 -56988,CN(C)C(=O)Oc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.40561673,5499 -56993,COc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1,0,0.49315992,3654 -56998,CCCC(=O)NNC(=O)c1ccoc1C,0,0.11565977,20342 -57013,CCC(CO)NCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1,0,0.44425797,4598 -57038,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2F)C1,0,0.5605435,2609 -57047,Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.10129428,21251 -57093,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O,1,0.8986984,83 -57095,Cc1cccc(C)c1NC(=O)NN(C(=O)c1ccccc1)C(C)(C)C,0,0.28257278,9519 -57097,CC(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1ccccc1Cl,0,0.28024578,9627 -57101,CC(C)(C)N(NC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1,0,0.28150928,9557 -57136,C1=CC2CCC1ON2c1ccccc1,0,0.30988348,8417 -57206,Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1,0,0.5397081,2933 -57246,COc1cc(OC)nc(S(C)(=O)=O)n1,0,0.23677175,11774 -57247,COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.2210278,12705 -57261,O=C(O)/C=C/C(=O)N1CCN(c2ccccc2F)CC1,0,0.15135095,17698 -57266,Cc1occc1C(=O)NNC(=O)c1ccccc1Br,0,0.1711616,16151 -57291,CC(C)c1ccc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc1,0,0.092065476,21808 -57296,Cc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C,0,0.46724623,4124 -57302,NC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.15807961,17177 -57328,CC(C)(C)NC(=S)NNC(=O)c1ccncc1,0,0.10664465,20935 -57338,CC(Nc1ncccc1C#N)c1ccccc1,0,0.24802552,11160 -57352,COc1cc(C=Nc2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O,0,0.44518223,4583 -57354,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,0,0.19808769,14171 -57365,NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCCC2,0,0.19493315,14392 -57371,CCOC(=O)C1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.107195735,20900 -57374,CN(C)c1cccc(C(=O)N/N=C/c2ccsc2)c1,0,0.21849602,12860 -57385,CCCCNC(=S)NNC(=O)c1csc(C)c1C,0,0.17241073,16040 -57395,COc1cccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)c1,0,0.36143884,6712 -57397,CCOc1ccc2c(CC)cc(=O)oc2c1OCC,0,0.2363923,11797 -57398,COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CC(C)OC(C)C2)cc1,0,0.5814194,2336 -57404,Cc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=O,0,0.38902995,5908 -57433,CN(C)C(=O)c1c([N+](=O)[O-])ncn1C,0,0.37200457,6389 -57447,Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,1,0.43512064,4788 -57459,CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1,0,0.24237779,11447 -57462,CCCCNC(=S)NNC(=O)CCn1cc(C)cn1,0,0.13287076,19043 -57481,O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl,0,0.295001,9018 -57482,CC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1,0,0.2881717,9297 -57494,O=C(Nc1nncs1)c1cccnc1Cl,0,0.16514063,16639 -57495,O=C(NNC(=S)NC1CCCCC1)c1cccs1,0,0.1946239,14423 -57497,COc1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.46987253,4069 -57526,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,0,0.5904933,2222 -57559,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.12868404,19345 -57585,CCOc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1,0,0.47424808,3991 -57627,C=CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S,0,0.1141979,20437 -57628,CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S,0,0.12921137,19302 -57637,CCc1cccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1,0,0.46811992,4106 -57638,CCOC1CC(C)(C)NC(=S)N1,0,0.23306522,11977 -57650,CC1(C)CCC(=O)N(c2ccccc2)C1=O,0,0.17904343,15557 -57654,N#Cc1cc([N+](=O)[O-])cnc1Nc1ccccc1,0,0.4246932,5042 -57661,COc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1,0,0.6567174,1469 -57670,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,0,0.11486447,20393 -57677,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCc2ccco2)c1C,0,0.17712837,15686 -57714,COc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC,0,0.06639423,22841 -57718,Fc1ccc(CCNCc2ccc(Br)cc2)cc1,0,0.5144548,3313 -57720,Cc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1,0,0.11459622,20410 -57768,CCc1nnc(NC(=O)CSc2nc3c(C)cccc3[nH]2)s1,0,0.3606558,6729 -57780,CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1,0,0.42194006,5118 -57800,Cc1ccc(-n2c(Cn3c(C)nc4ccccc43)n[nH]c2=S)cc1,0,0.30112594,8742 -57829,CC1CN(C(=O)c2ccn(C)n2)CC(C)O1,0,0.114802934,20398 -57855,CCCOc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1,0,0.6920247,1177 -57860,Cc1ccc(C)c(Cc2c(C)nc(C)[nH]c2=O)c1,0,0.45417604,4395 -57886,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)c(C)c1,0,0.44055024,4670 -57890,Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1,0,0.39944625,5675 -57894,CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1,0,0.6973291,1123 -57895,CCN(CC)c1ccc(C=Nc2ccccc2C)c(O)c1,0,0.74298006,791 -57900,CN(C)C(=O)OCCc1n(C)cc[n+]1C,0,0.16500612,16647 -57920,COc1ccc(N=C(N)SCc2ccccn2)cc1,0,0.14066575,18479 -57924,NC(=O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.26875293,10134 -57960,CCN(CC)c1ccc(N=Cc2c(C)[nH]c3ccccc23)cc1,0,0.726622,925 -57974,O=C(NCCCCNC(=O)c1cccs1)c1cccs1,0,0.20543289,13702 -57979,COC(=O)NNC(=O)COc1ccccc1C,0,0.11157991,20606 -57990,CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.5015675,3531 -57994,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccccc1Br,0,0.17253125,16033 -57996,CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.1550186,17409 -58004,CC(=O)c1ccccc1C(=O)NCc1cccnc1,0,0.14269954,18349 -58030,O=C(Nc1cccnc1)c1cccc(F)c1,0,0.15829703,17159 -58034,CCCNC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1,0,0.17023538,16213 -58043,CNc1nc2ccccc2n1N,0,0.24335194,11392 -58052,Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.3401756,7353 -58065,CCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S,0,0.26168826,10473 -58085,CCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1,0,0.43286175,4840 -58097,Cn1nccc1CNC(=O)c1c(Cl)cnn1C,0,0.07868798,22467 -58101,C=CCNC(=S)NNC(=O)c1ccc(Br)o1,0,0.12369474,19714 -58107,C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1,0,0.32844025,7736 -58154,CCCCOc1ccc(CC(=O)NCC(=O)O)cc1,0,0.09926657,21375 -58162,CC(=O)c1cccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)c1,0,0.21854973,12855 -58176,COc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.2253851,12440 -58183,CCCCn1c(-c2csc(C(C)C)c2)n[nH]c1=S,0,0.22302996,12582 -58196,Clc1ccccc1CONc1ncnc2nonc12,0,0.5020353,3519 -58197,CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.20871587,13461 -58218,CCCCOc1ccc(N=Cc2cccs2)cc1,0,0.35229868,6983 -58225,NNC(=O)c1ccc(Cn2cc(Br)cn2)cc1,0,0.18487227,15137 -58228,COc1cc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC,0,0.82939804,302 -58242,Cc1ccc(NCc2cccnc2)c(Br)c1,0,0.25730935,10681 -58255,C[C@]1(C(=O)O)Cc2oncc2C[C@@H]1C(=O)O,0,0.14833242,17910 -58262,Cc1scc(C(=O)NNC(=S)NC(C)c2ccccc2)c1C,0,0.2235866,12556 -58267,O=C([O-])c1cc(-c2ccco2)nc2ccc(Br)cc12,0,0.6385186,1631 -58268,O=C(NCCO)c1cccc2c1-c1ccccc1C2=O,0,0.3146955,8226 -58289,COc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1,0,0.45719847,4329 -58300,O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1-n1cccc1,0,0.607896,2021 -58308,CC(C)N(C)CCOC(=O)/C=C/c1ccccc1,0,0.2952487,9002 -58314,N=C(N)CCCOc1ccccc1-c1ccccc1,0,0.30994982,8413 -58325,COc1ccnc(Oc2ccccc2)n1,0,0.21860936,12853 -58339,CC(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.18814673,14895 -58344,COC(=O)c1[nH]nc(C(=O)OC(C)(C)C)c1-c1ccccc1,0,0.20655829,13625 -58389,COc1ccc(C2COC(=O)C2=N)c(NC(=O)c2ccccc2)c1,0,0.41313726,5301 -58394,CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.16645035,16526 -58411,COCc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)ccc1OC,0,0.4083899,5426 -58431,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCCC1C(=O)O,0,0.15059504,17757 -58442,CCCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.29742756,8902 -58461,CCOC(=O)c1c(Cl)c(C)nn1-c1nc(OC)cc(OC)n1,0,0.40142196,5614 -58466,Cc1sc(N/N=C/c2ccco2)nc1-c1ccccc1,0,0.7153572,993 -58475,CCOC(=O)CSC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C,0,0.5376782,2962 -58488,CCOC(=O)C/C(C)=N/NC(=O)Nc1ccccc1,0,0.1882917,14883 -58497,COc1ccccc1NC(=O)CSC1=NCCN1,0,0.28419206,9458 -58511,CC(=O)N(c1ccccc1C)C1CCCC1,0,0.2146676,13092 -58512,O=C(NN1CCOCC1)c1ccc(Cl)cc1,0,0.23643388,11793 -58564,Cc1ccccc1Cn1nc(C)c(NC(=O)C(F)(F)F)c1C,0,0.36373854,6638 -58574,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1,0,0.4903701,3701 -58578,CC(C)(C)C1=C(C#N)C(c2cccnc2)C(C#N)=C(N)O1,0,0.51522565,3302 -58586,C=CCC1(C)C(=O)N(c2ccccc2)c2ccccc21,0,0.36524963,6597 -58589,CC12CCC(C(=O)Nc3ccccc3)(C(Br)C1=O)C2(C)C,0,0.1940275,14464 -58591,CCCc1cc2c(cc1NC(=O)c1ccccc1F)OCO2,0,0.36639488,6552 -58605,Cc1cc(C)c(NC(=O)NC2CCCCC2)c(C)c1,0,0.2529556,10902 -58631,Cc1ccccc1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.6530589,1495 -58641,Fc1ccc(Oc2ncccn2)c(F)c1,0,0.1692649,16296 -58673,COc1cc(C(N)=O)cc(Br)c1OCc1ccccc1,0,0.33928257,7387 -58676,CC(=O)N(c1ccccc1)C1CCCC1,0,0.22064689,12734 -58689,COC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C,0,0.29124933,9166 -58697,Nc1n[nH]c(N)c1N=Nc1cccc(F)c1,0,0.36537626,6587 -58703,CCC(=O)NCCCCCCCCCNC(=O)CC,0,0.16200617,16878 -58704,Cc1ccccc1CSCC(=O)NCc1ccco1,0,0.18799865,14905 -58744,COc1cc(Cl)nn(-c2ccccc2)c1=O,0,0.29270127,9090 -58761,CCCCCn1cnc2sc(CC)cc2c1=O,0,0.22111143,12700 -58762,Cc1occc1C(=O)N1CCN(c2ccccc2)CC1,0,0.17116894,16149 -58798,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.22443132,12496 -58804,CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CC2c2ccccc2)cc1,0,0.21312012,13179 -58841,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.20522119,13712 -58854,O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCCCC1,0,0.108996674,20791 -58859,COc1cc(OCC(N)=O)cc(OC)c1OC,0,0.20315677,13831 -58882,COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1,0,0.73302454,867 -58903,CCn1nc(C)c(/C=N\NC(=O)c2cccc(OC)c2)c1C,0,0.33724126,7445 -58907,O=C(Nc1cc(SCCO)cc([N+](=O)[O-])c1)c1ccc(Br)o1,0,0.23751473,11728 -58909,COCc1cc(/C=N\NC(=O)COc2ccccc2)ccc1OC,0,0.37291974,6358 -58914,CC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1,0,0.68693405,1226 -58931,CCCCCCCCC(=O)N/N=C(\C)c1ccco1,0,0.5578927,2644 -58957,Cc1c(Br)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)nn1C,0,0.38824853,5931 -58959,Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1,0,0.3826856,6082 -58976,Nc1c(Cl)cc(NC(=O)c2ccccc2C(=O)O)cc1Br,0,0.26645765,10253 -58998,COc1cccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)c1,0,0.31220105,8312 -59003,CCOC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C)on2)cc1,0,0.1733217,15967 -59017,CCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C,0,0.48500788,3797 -59034,C/C=C/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.63061565,1729 -59047,CCOc1ccc(N=Nc2c(N)[nH][nH]c2=O)cc1,0,0.30610028,8551 -59067,CCOC(=O)c1cc(C(=O)n2cc(Cl)cn2)nn1C,0,0.16034281,17002 -59068,CCOc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.30933425,8436 -59081,Cc1ccc(S(=O)(=O)N=S(CCO)CCO)cc1,0,0.22101581,12706 -59092,COCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl,0,0.149488,17829 -59094,COc1cc2cnc(Cl)nc2cc1OC,0,0.4309853,4876 -59105,Cn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2,0,0.23788032,11706 -59116,Cc1cnc2cc([N+](=O)[O-])ccc2n1,0,0.28797176,9303 -59145,COc1ccccc1/C=C/C(C)=O,0,0.5489978,2784 -59148,O=C(NC(CO)Cc1ccccc1)c1ccccc1,0,0.25565612,10779 -59187,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(Cl)cc1Cl,0,0.48657733,3766 -59192,Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.07137512,22717 -59211,O=C(N/N=C\c1cccc(Cl)c1)c1ccc(Cn2cccn2)o1,0,0.482858,3824 -59221,CCn1ncc(/C=C/C(=O)c2ccccc2)c1C,0,0.87411106,145 -59224,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.2959321,8974 -59232,CCOC(=O)c1nnn(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)c1C(=O)OCC,0,0.4588704,4297 -59237,O=C1CS/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)N1,0,0.51389116,3323 -59243,COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.2640525,10367 -59251,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1OC,0,0.5246278,3164 -59252,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1Cl,0,0.42949045,4916 -59259,C/C(=N/NC(=O)c1ccc(Br)o1)C(C)C,0,0.1662156,16544 -59267,NNC(=O)CC12CC3CC(C1)CC(n1ncnn1)(C3)C2,0,0.16193098,16884 -59283,COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0,0.5259848,3144 -59293,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)cc1,0,0.1649626,16650 -59306,CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.51776946,3269 -59308,CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OC,0,0.51001185,3381 -59337,CC(C)(C)Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21,0,0.22215609,12635 -59343,CNC(=S)NN(C)c1nc(C)cc(C)n1,0,0.15922129,17088 -59365,CCOC(=O)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C,0,0.432672,4844 -59369,Cn1c(=S)[nH]c2[nH]c(=O)cnc2c1=O,0,0.2736858,9937 -59404,CNS(=O)(=O)c1cc(NC(C)=O)c(C)cc1C,0,0.1424841,18359 -59429,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1,0,0.18098629,15408 -59432,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1,0,0.24349542,11386 -59451,Cc1ccc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1,0,0.38082543,6137 -59483,Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12,0,0.5959896,2160 -59490,CCCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.18196124,15333 -59507,Cc1ccc2c(c1C)OC(=O)CC2(C)C,0,0.3749539,6312 -59508,COc1ccccc1CNC(=O)C1CCC1,0,0.14169133,18416 -59522,COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1,0,0.36339357,6656 -59528,CC(C)C(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.1992922,14101 -59551,C[C@@H](O)c1nc2ccccc2n1N,0,0.23111634,12101 -59561,CC(=O)c1cn(C)c(=O)n(C)c1=O,0,0.2681893,10161 -59595,Cc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1OCC(N)=O,0,0.19418682,14451 -59609,CCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.20829032,13502 -59613,S=c1[nH]cc(Cc2ccccc2)s1,0,0.2723074,9993 -59625,CCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl,0,0.23136868,12082 -59634,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1ccccc1,0,0.26547933,10296 -59642,CCN(CC)CCNCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.48562205,3785 -59663,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1cccc(Cl)c1,1,0.48761836,3745 -59664,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1Cl,0,0.1678899,16397 -59671,COC(=O)c1ccc(NCCC(=O)O)cc1,0,0.12415243,19675 -59684,Cc1sc(NC(=O)CCC(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.32951847,7703 -59707,CC(/C=C/c1ccccc1F)=N\NC(=O)C(C)C,0,0.48170713,3844 -59719,CCSc1cc(N2CCCC2)nc(-c2cccc(C)c2)n1,0,0.5278171,3124 -59723,O=S(=O)(NCCc1ccncc1)c1ccccc1,0,0.18804218,14903 -59742,CC(CNc1ccccc1O)C(=O)O,0,0.21155381,13277 -59749,Cc1ccc(O)c(N=Cc2cccs2)c1,0,0.52822936,3112 -59758,COc1cccc(C(=O)N/N=C(/CCC(=O)O)c2ccccc2)c1,0,0.16618377,16545 -59759,CCc1cccc(NC(=O)CCC(=O)O)c1,0,0.10532209,21001 -59760,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.51952976,3247 -59774,CC1=C(C)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)C(C(=O)O)C1,0,0.23629557,11802 -59780,CC(C)(C)c1ccc(CS(=O)CC(O)CO)cc1,0,0.30921775,8443 -59784,Cc1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1,0,0.22296691,12588 -59789,CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.26454586,10347 -59795,COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1,0,0.1521068,17638 -59802,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)O)c([N+](=O)[O-])cc1OC,0,0.07536891,22596 -59823,Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.5815085,2334 -59837,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCO,0,0.11865907,20136 -59856,COCCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1,1,0.56592005,2538 -59860,CCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1,0,0.22142328,12684 -59881,Cc1cccc(/C(N)=N/OC(=O)CCC2CCCCC2)c1,0,0.18149234,15356 -59892,C=CCNCCCOc1ccc(C)cc1Br,0,0.2653029,10306 -59903,COCCCNCCOc1ccccc1-c1ccccc1,0,0.36841378,6494 -59933,Cc1ccc(C(C)C)cc1OCCN1CCCC1,0,0.30979586,8422 -59938,Cc1cc(C)cc(-n2c(O)c(C=Nc3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=S)c1,0,0.32346675,7894 -59941,Cc1ccccc1C(=O)Oc1ccccc1N1C(=O)C2CC=CCC2C1=O,0,0.2981451,8879 -59944,CCOc1ccc(OCCCCn2ccnc2)cc1,0,0.34902868,7071 -59967,COc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12,0,0.37914813,6180 -60001,COCCNCCCCOc1ccccc1-c1ccccc1,0,0.4020777,5594 -60030,C=CCN(CC=C)CCOc1ccccc1,0,0.3971374,5728 -60064,O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1,0,0.34280697,7274 -60099,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.39904863,5684 -60106,CC(NC(=O)C1CCC1)c1ccc(Br)cc1,0,0.22030295,12754 -60113,Cc1c(Cl)cccc1NC(=S)NCc1cccs1,0,0.38235748,6091 -60122,Cc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.54258245,2889 -60123,COc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.38480538,6024 -60155,Fc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,0,0.24739435,11190 -60179,O=[N+]([O-])c1ccccc1NCCOc1ccccc1,0,0.30070913,8759 -60187,O=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2,0,0.6389124,1629 -60193,CCN(CC)CCCOc1ccc(Cl)c(Cl)c1,0,0.40227094,5590 -60211,NC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1,0,0.28051174,9607 -60244,COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1,0,0.2210075,12708 -60263,CCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1,0,0.13506606,18877 -60270,COc1ccc(C/C(N)=N/OC(C)=O)cc1OC,0,0.14684442,18022 -60273,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.3131064,8269 -60276,CCCCOC(=O)NC1(C)CCS(=O)(=O)C1,0,0.13324043,19020 -60277,CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1,0,0.36047643,6732 -60281,O=C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.33274275,7610 -60291,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCCC2,0,0.37590963,6279 -60306,CCOc1ccc(NC(=S)c2ccncc2)cc1,0,0.28341025,9491 -60324,CCOCCOC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.43590507,4772 -60330,CCOC(=O)c1cnc2c(Cl)cccc2c1NCCN1CCOCC1,0,0.48455337,3803 -60336,COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC,1,0.75489014,706 -60344,Cc1ccc(C(=O)N2CC3(C)CN(C(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1,0,0.23774323,11711 -60364,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.119806066,20029 -60381,C=CCNC(=O)COc1cc(C)ccc1C,0,0.1932503,14521 -60388,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.19217521,14592 -60391,COc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.3580749,6819 -60400,COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12,1,0.5479086,2801 -60407,CN(C)c1ccc(C(=S)Nc2ccccc2)cc1,0,0.38968372,5898 -60410,Cc1ccc(OCCOCCN(C)C)c(Cl)c1,0,0.2221894,12632 -60446,COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccco1,0,0.3351811,7514 -60453,COc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.31537884,8205 -60501,Cc1ccccc1C(=O)NC(=S)NCCc1ccccc1,0,0.25398418,10848 -60511,CCOC(=O)COc1ccccc1/C=N/O,0,0.28618768,9365 -60513,COc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.18368952,15216 -60534,COc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.18666886,15006 -60542,Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1,0,0.4325887,4849 -60544,CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccc(OC)c(OC)c2)c2ccccc21,0,0.30280292,8674 -60557,COc1ccc(OC)c(NC(=S)NCc2cccs2)c1,0,0.26110348,10497 -60560,CNC(=S)NCc1ccc(OC)cc1,0,0.22978993,12187 -60564,COc1ccccc1NC(=S)NCc1cccs1,0,0.26025987,10536 -60594,O=C(NC(=S)NCC1CCCO1)c1ccccc1Br,0,0.17682888,15701 -60616,COc1ccc(C(O)P(=O)(OCC(C)C)OCC(C)C)c(OC)c1,0,0.22213244,12636 -60627,Fc1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.2038911,13786 -60636,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.27437422,9899 -60644,CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1,0,0.3764591,6262 -60664,O=C(CSc1ccccc1)NCCSCc1ccccc1,0,0.17231473,16047 -60682,Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1,0,0.15324269,17546 -60706,CC(C)(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.48843294,3736 -60739,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12304953,19768 -60745,COC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.122279234,19841 -60769,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N(C)C,0,0.6396397,1623 -60777,COC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C,0,0.28491953,9422 -60785,CCN(CC)C(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC)c1C,0,0.16918711,16300 -60795,Fc1ccc(C2=CC(c3ccc(Br)o3)n3ncnc3N2)cc1,0,0.54599404,2839 -60808,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.31991792,8039 -60821,O=C(NCc1cccs1)c1ccccc1[N+](=O)[O-],0,0.18954849,14789 -60849,Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C,1,0.80257416,420 -60850,C#CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.38247952,6086 -60864,CCN(CC)C(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.0838077,22247 -60891,O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.28338683,9492 -60926,Cc1cc(N(CC(=O)NC(C)C)S(C)(=O)=O)ccc1Br,0,0.12857215,19354 -60972,C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O,0,0.3754121,6294 -60976,CCN(CC)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.08267443,22299 -60986,CC(CC(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.29482117,9027 -60990,CCCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.34321344,7259 -61007,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)o2)c1,0,0.61838293,1890 -61068,CC(C)Nc1nc(NC(N)=S)nc(NC(C)C)n1,0,0.27093008,10038 -61071,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1Br,0,0.2084277,13489 -61073,O=C(NCCCO)C(=O)NCCc1ccc(Cl)cc1,0,0.20174848,13936 -61085,O=C(COc1ccccc1Br)NC1CCCC1,0,0.13923031,18575 -61087,O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O,0,0.15519871,17397 -61088,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.52014804,3235 -61091,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1,0,0.37346664,6345 -61099,COc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,0,0.44750693,4527 -61105,CCCCOCCCNC(=O)CC(C)c1ccccc1,0,0.1364851,18771 -61125,Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.10313124,21114 -61131,Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1,0,0.20995173,13370 -61139,CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O,0,0.68878114,1208 -61146,CC(C)CNC(=O)CC(NCC(C)C)C(=O)O,0,0.10445365,21045 -61158,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1,0,0.508091,3414 -61165,CCCC(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.16372694,16747 -61172,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1ccncc1,0,0.18868944,14851 -61176,Cc1ccc(CN2CCN(/N=C/c3sccc3C)CC2)c(C)c1,0,0.35705334,6843 -61182,CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.17212321,16059 -61200,CCOc1cc(OCC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.38572973,5994 -61206,COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br,0,0.6315427,1713 -61210,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.1443408,18223 -61242,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(F)c2)cc1,0,0.1700346,16227 -61249,CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1,0,0.17446601,15876 -61269,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,0,0.40621492,5486 -61274,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.2563517,10736 -61309,COc1ccc(CC(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.19145375,14642 -61324,CCCOc1cccc(C(=O)Nc2ccc(Br)cc2F)c1,0,0.4177304,5207 -61345,COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1OC,0,0.4269353,4987 -61347,CN(CCOC(=O)/C=C/c1ccccc1)C(C)(C)C,0,0.30587274,8558 -61351,Cc1ccc(N2C(=N)SCC2=O)cc1Cl,0,0.2958949,8976 -61357,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccco1,0,0.2353847,11856 -61412,Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1,0,0.19185492,14611 -61433,C[C@H]1CC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.26828894,10154 -61454,Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1,0,0.35317004,6955 -61470,CC(O)Cc1cn(CC(=O)N2CCNCC2)nn1,0,0.07558879,22587 -61493,CC(C)(C)OC(=O)NCCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.05678226,23066 -61507,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O,0,0.21990198,12774 -61525,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.17672046,15707 -61544,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.1638609,16736 -61547,CCC(C)[C@H](N)c1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1,0,0.107372954,20891 -61556,COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1,0,0.17642261,15740 -61584,C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.29568332,8984 -61605,CC(C)C[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1,0,0.113833435,20456 -61606,COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC,0,0.3083439,8478 -61612,COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1,0,0.38658297,5974 -61624,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.32973418,7696 -61630,C[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.30142426,8728 -61631,CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.042811446,23228 -61668,C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.27752405,9763 -61681,C[C@H]1CC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.26828894,10155 -61700,Fc1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.2121255,13244 -61705,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1C(F)(F)F,0,0.30133885,8734 -61714,CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(C)C)nn1,0,0.09437107,21678 -61720,COc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.147721,17955 -61723,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10321269,21107 -61733,Cc1cccc(N(C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCC2)c1C,0,0.15335764,17531 -61753,COC(=O)Cc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2,0,0.2628457,10424 -61771,COc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1,0,0.122094,19853 -61781,O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1,0,0.20030993,14029 -61785,CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C1CC1,0,0.22877637,12236 -61791,COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccccc1,1,0.57781065,2387 -61801,CN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.15204072,17646 -61878,CC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O,0,0.36227876,6687 -61888,COc1cccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1OC,0,0.22399402,12519 -61910,CC1=C(C(N)=O)C(c2cccs2)n2ncnc2N1,0,0.18562174,15086 -61931,CCOc1ccc(C(=O)n2cnnc2N)cc1,0,0.15307583,17561 -61944,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N/N=C(\N)COc1ccc(Cl)cc1,0,0.5956231,2166 -61954,CCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1,0,0.29166538,9138 -61957,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.18397593,15197 -61964,Cc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1C,0,0.3892368,5904 -61973,CC(=O)Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1,0,0.16566628,16593 -61982,Nn1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1,0,0.3606826,6727 -61984,Cc1snc2sc(C(=O)c3ccc(F)cc3)c(N)c12,0,0.82978743,300 -62035,CC(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,1,0.36622846,6560 -62042,COc1c(S(=O)(=O)NCCCN2CCOCC2)ccc(Cl)c1Cl,0,0.33807915,7423 -62049,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1,0,0.09213652,21800 -62076,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C,0,0.3076728,8491 -62097,COCCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cc(OC)c(OC)cc21,0,0.16652653,16519 -62101,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.14575619,18106 -62107,Cc1c(C(=O)C(=O)NCc2cccs2)c2ccccc2n1C,0,0.2883251,9290 -62125,Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.08286693,22294 -62136,COc1cccc2sc(NNC(=O)C3=COCCO3)nc12,0,0.4564133,4343 -62149,Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1,0,0.067532234,22819 -62166,Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)no1,0,0.17016727,16218 -62174,Cc1nnc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)s1,0,0.4850995,3796 -62197,CCOc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.38399467,6043 -62209,Cc1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O,0,0.12560877,19565 -62219,CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O,0,0.13203833,19099 -62224,Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.22231129,12626 -62233,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(C)c1,0,0.2967067,8935 -62249,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.191341,14651 -62250,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.5371224,2970 -62252,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.55798686,2642 -62264,CN1CCN(C(=O)C2=C[C@H](c3ccc(Br)cc3)C[C@H](OCCCCO)O2)CC1,0,0.2270509,12330 -62276,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.63297653,1690 -62294,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.30227533,8688 -62309,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(Cl)c(N)cc3OC)ccc21,0,0.80988437,382 -62310,CC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)NC(N)=O,0,0.16720463,16467 -62314,O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1,0,0.30403203,8632 -62337,CC(=O)Nc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1,0,0.42720145,4984 -62374,Cc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,0,0.47958127,3892 -62420,COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCOC,1,0.49920934,3567 -62458,COc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.13732405,18719 -62505,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)CCN1,0,0.37766507,6228 -62516,Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.17163694,16110 -62524,COc1ccc(CNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19227044,14583 -62535,O=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.43696293,4747 -62536,Cc1cc(C(=O)NCc2cc(C(=O)O)co2)co1,0,0.10168886,21209 -62541,CCOc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1,0,0.3068744,8515 -62604,CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C(=O)O)cc2)o1,0,0.3044292,8622 -62608,CCCN1C2CCCC1CC(NC(=S)Nc1ccc(OC)cc1)C2,0,0.27795875,9738 -62611,COc1ccccc1-c1nnc(N)s1,0,0.21340853,13161 -62620,COc1ccc(-n2cc(CNCc3cccnc3)c(-c3cccc(F)c3)n2)cc1,0,0.6529145,1496 -62650,COc1cc(OC)c(S(=O)(=O)NCc2cccnc2)cc1NC(C)=O,0,0.13346301,19001 -62666,COCCCNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.16721737,16466 -62669,Cc1noc(C)c1CCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.08122299,22354 -62695,CC(C)Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)[nH]n1,0,0.20979188,13387 -62698,OCCC1CN(Cc2cccc3c2OCO3)CCN1Cc1ccccc1,0,0.40960428,5390 -62709,CC(C)=CCN1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.22216384,12633 -62723,CCn1nc(C)c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1C,0,0.37873793,6197 -62730,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2SC)CC1,0,0.10812569,20843 -62741,COc1cccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1,0,0.437615,4734 -62780,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.18878205,14844 -62783,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.1091535,20777 -62786,CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12,0,0.6460564,1561 -62793,COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)o1,0,0.44605136,4563 -62795,O=C(Oc1ccc(C(=S)N2CCCCC2)cc1)c1ccccc1,0,0.36834612,6497 -62829,COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)O,0,0.13626608,18788 -62832,O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCC1,0,0.09973475,21350 -62861,CN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.2019568,13924 -62878,CCOC(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,0,0.32639056,7795 -62901,CC(=O)N/N=C/c1cc(C(C)(C)C)cc(/C=N/NC(C)=O)c1O,1,0.7818648,534 -62909,Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,0,0.25192904,10961 -62914,CCCNC(=O)c1nn2cc(Br)cnc2c1Cl,0,0.18925844,14813 -62926,CCCSc1nsc(NC(=O)CCC)n1,0,0.24002239,11574 -62941,O=C(O)CCNC1C=CS(=O)(=O)C1,0,0.0943559,21680 -62944,COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-],0,0.22522132,12451 -62961,CC(NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1)c1ccccc1,0,0.3565366,6855 -62984,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.29106614,9176 -62990,Cn1c(CCc2ccc(N)cc2)nc2ccccc21,0,0.51698637,3277 -62993,Cc1cc(C)n2c(SCC(=O)N(C)C3CCCCC3)nnc2n1,0,0.09315749,21747 -63009,Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.1495488,17823 -63028,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.7126319,1005 -63045,Nc1nonc1C(=O)N/N=C/c1cc(Br)ccc1O,0,0.61493415,1919 -63049,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.842872,252 -63054,COc1ccc(O)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1,0,0.46328843,4203 -63056,CCOc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)=O)cc1,0,0.32897317,7718 -63072,NS(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1,0,0.15256386,17601 -63101,CCOC(=O)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.12254806,19813 -63131,NS(=O)(=O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,0,0.63091254,1723 -63146,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.30972248,8425 -63173,Cc1ccc(C(=O)N2CCCCC2C(=O)O)o1,0,0.16171171,16899 -63196,CC(=O)Oc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.56491715,2554 -63198,CC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.3141627,8238 -63215,Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1,0,0.558307,2639 -63284,CCc1nnc(N/N=C/c2ccccc2F)n1N,1,0.33158693,7640 -63306,NC(N)=N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,1,0.35519248,6892 -63325,CNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.09058401,21894 -63334,CC(=O)Nc1ccc(NC=C(C#N)C#N)cc1,0,0.39646372,5742 -63341,CC(=O)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.4679902,4110 -63362,O=C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2N1,0,0.31266096,8288 -63402,CCOC(=O)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.12100922,19946 -63408,CC(O)Cn1nc([N+](=O)[O-])nc1N,0,0.17371449,15934 -63422,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,0,0.41390505,5286 -63433,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1cccs1,0,0.39045176,5879 -63435,COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.18530108,15108 -63445,O=C(O)/C=C/c1cccnc1,0,0.17778435,15638 -63450,CC(=O)c1ccc(N2CCN(CC(O)COCc3ccco3)CC2)cc1,0,0.234587,11899 -63466,CC1CC(=O)N(c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)C1=O,0,0.21559145,13046 -63470,OCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.66934085,1369 -63478,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1,0,0.2750562,9869 -63526,CC(C)c1onc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-],0,0.16465484,16676 -63558,Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N,0,0.57225704,2450 -63563,COc1cc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc(Br)c1O,0,0.58363783,2309 -63564,CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C,0,0.16573583,16587 -63571,Cc1cccc(Cn2ccc(NC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.36606723,6566 -63582,CCCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1,0,0.41289374,5306 -63587,Cn1cc(Br)c(C(=O)Nc2ncc(Br)s2)n1,0,0.39293554,5828 -63604,Cc1ccc2nc(NS(C)(=O)=O)sc2c1,0,0.33331528,7581 -63628,Cc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1,0,0.5788765,2374 -63635,O=C1C=CC(=O)N1c1ccc(O)cc1,1,0.76969,598 -63653,CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(C)cc1,0,0.15926595,17083 -63655,CCc1ccccc1NC(=O)c1noc(C(C)C)c1[N+](=O)[O-],0,0.32138285,7979 -63660,CC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.42716438,4986 -63665,CC(=O)N1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.16121943,16935 -63719,COc1ccc(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.16632791,16532 -63723,C=CCN(CC=C)CCCOc1ccccc1C(=O)OC,0,0.37164664,6399 -63731,C=CCNC(=O)CSCc1ccc(Br)cc1,0,0.19190454,14606 -63733,CCCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.15425387,17462 -63781,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1OC,0,0.29149348,9150 -63792,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1,0,0.67025226,1361 -63797,Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O,0,0.21073169,13323 -63822,C/C(=N\N=C(N)N)c1cccc(Cl)c1,0,0.23163044,12070 -63836,O=C(COc1ccccc1)N1CCN=C1SCc1ccc(F)cc1,0,0.21896075,12829 -63846,CNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.65609616,1473 -63854,Cc1cc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)n[nH]1,0,0.39672226,5734 -63886,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Br)cc1,0,0.20288385,13851 -63894,Cc1cc(Br)cc2cn[nH]c12,0,0.27927375,9675 -63904,CCOC(=O)c1nccnc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24065313,11539 -63905,COc1cc(C)ccc1OCCON1C(=O)CCC1=O,0,0.16176417,16892 -63913,COc1cccc(CNCCc2c[nH]c3ccccc23)c1OC,0,0.5765046,2397 -63929,Cc1cccc(Cn2nc(C)cc2NC(=O)c2cccc(F)c2)c1,0,0.41745356,5215 -63936,O=C(CCn1cnnn1)Nc1ccccc1,0,0.14721423,17994 -63938,Cc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1,0,0.45623547,4351 -63953,COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1OC,0,0.11454014,20412 -63970,CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1,0,0.23873585,11657 -63974,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1,0,0.5411576,2911 -63978,COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1,0,0.2846823,9428 -63980,Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1,0,0.22854383,12245 -63983,COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.06754777,22818 -63992,CCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1,0,0.13125531,19155 -63993,S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1cccnc1,0,0.31931293,8058 -64004,CC(=O)N1CC2(c3ccccc3)CN(C(C)=O)CC(c3ccccc3)(C1)C2=O,0,0.19454113,14429 -64013,CC(C)N(CCc1ccncc1)C(=S)Nc1cccc(Cl)c1,0,0.28759697,9313 -64039,Cc1ccccc1OCC(=O)NCc1ccccc1,0,0.23535144,11858 -64049,O=[N+]([O-])c1cc(-c2ccc(C(=S)N3CCOCC3)o2)ccc1Cl,0,0.47633317,3954 -64054,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)n1,0,0.18238969,15307 -64062,O=c1cnc2cc([N+](=O)[O-])ccc2[nH]1,0,0.26020405,10538 -64087,COCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.14516675,18163 -64091,COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(Cl)c1O,0,0.5502375,2767 -64097,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.3099091,8416 -64110,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.26770002,10188 -64115,Cc1cc(=O)n(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cn1,0,0.19932468,14097 -64118,CC(=O)Nc1cccc(NC=C(C#N)C#N)c1,0,0.3940814,5802 -64120,N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.35143468,7004 -64122,Cn1ncc(N=Cc2ccc([N+](=O)[O-])cc2)c1C(=O)Nc1ccccc1,0,0.60507524,2052 -64137,Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-],0,0.22090575,12716 -64186,Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1,0,0.2761135,9824 -64201,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccccc1Cl,0,0.26810235,10166 -64223,CCn1ccnc1CN1CCCC(C(=O)c2cc(Cl)ccc2OC)C1,0,0.23707782,11755 -64229,COCCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.30346912,8649 -64263,CC(=O)Oc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.15498096,17413 -64274,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c(C)n1,0,0.68258685,1253 -64299,CN1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1,0,0.20484835,13734 -64324,Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.72607815,927 -64336,O=C(CCc1nnc(C2CCCCC2)o1)NCc1ccc(F)c(F)c1,0,0.055488843,23091 -64346,N#Cc1ccc(CSCC(=O)NN=C2CCCC2)cc1,0,0.14134072,18438 -64366,CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccccc1,0,0.2040517,13775 -64376,OCCC#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,0,0.3411887,7321 -64394,COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)C2=O)cc1,0,0.2520212,10958 -64408,OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1,0,0.32498208,7832 -64418,C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1,0,0.108248115,20834 -64422,CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.24204177,11459 -64425,Cc1ccc(C(=O)N/N=C\C=C\c2ccc(Br)cc2)cn1,0,0.6201596,1862 -64429,Cc1cc(C)c(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1C,0,0.24580109,11267 -64479,COC(=O)c1ccccc1OCCN1CCCCCC1,0,0.21254817,13213 -64498,Clc1ccccc1-c1nnc(-c2ccc3c(c2)OCO3)o1,0,0.44437677,4595 -64501,C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccnc1,0,0.1599168,17032 -64507,Fc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1Cl,0,0.568611,2510 -64509,COC(=O)N1CCN(c2ccc(C)cc2)C(C)C1,0,0.1695481,16260 -64510,Cc1cnc(NC(=O)c2ccncc2)s1,0,0.2678381,10182 -64536,CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.10219751,21177 -64550,COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1OC,0,0.07749884,22517 -64551,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.07284676,22668 -64566,CCSc1nnc(NC(=O)c2ccccc2C)s1,0,0.24752615,11182 -64591,CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/N(C)C,0,0.7006054,1098 -64600,CCOC(=O)c1sc2nc(C)nc(Nc3ccccc3)c2c1C,0,0.7963293,455 -64606,COc1ccc(Cl)cc1NC(=O)Nc1ccccc1C(N)=O,0,0.29145798,9156 -64612,COc1cccc(CNC(=O)CCC2CCCN(Cc3cc(Cl)ccc3O)C2)c1,0,0.3136548,8250 -64614,CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.17399901,15913 -64654,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12,0,0.47325587,4012 -64667,COc1ccc(C(=O)Nc2cnc3sc(C)nn3c2=O)cc1,0,0.14589687,18092 -64674,O=C1N(c2ccccc2)C(c2cccnc2)N2CCCN12,0,0.16671582,16506 -64683,Cc1cccc(C(=O)n2cnnc2N)c1,0,0.12652172,19500 -64691,CCOC(=O)C1=C(C)NC(=O)CC1c1cc(OC)c(OC)cc1Br,0,0.44608197,4562 -64704,CCOCc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.3031231,8664 -64716,C=CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C(=O)O)cc2)NC1=O,1,0.8603246,183 -64723,CC(=O)N(CN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1,0,0.1568119,17267 -64738,C(=N/N=C/c1cccs1)\c1cccs1,0,0.6020932,2093 -64810,CCOCCCN1CN(Cc2ccco2)CNC1=S,0,0.22906135,12223 -64817,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.28602025,9378 -64818,COCCCNC(=O)CNC(=O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.11993335,20023 -64821,O=C(Cc1ccccc1)Nn1c(-c2ccccc2F)nc2ccccc2c1=O,0,0.4497477,4481 -64825,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccc(Br)cc1,0,0.40961823,5389 -64831,CC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C,0,0.20762318,13559 -64859,CC1CCCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1,0,0.34237352,7290 -64860,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1,0,0.104176745,21064 -64868,COc1ccccc1CNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.15376909,17499 -64869,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)c(OC)c1,0,0.3616356,6704 -64876,CCCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.20219544,13909 -64896,CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S,0,0.15592341,17340 -64910,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)CO2,0,0.053537935,23110 -64930,COc1ccc(CNC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1,0,0.54687726,2819 -64966,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccc(F)cc1,1,0.5740156,2432 -64969,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.0770263,22538 -64975,Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccccc3)cc2s1,0,0.13199617,19102 -64978,NS(=O)(=O)c1ccc(NC(CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.29078272,9188 -64979,COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccc(F)cc4)c(C)n3n2)c(OC)c1,0,0.5224576,3197 -65039,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c1,0,0.30684453,8518 -65048,Cc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.1978488,14191 -65052,Cc1nc(CSc2nnc(N)s2)cs1,0,0.16071093,16973 -65054,Cn1ccc(NC(=O)CCl)n1,0,0.5381279,2954 -65082,CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccs1,0,0.23020521,12158 -65092,Cc1onc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-],0,0.1275098,19429 -65102,Cc1cc2c(cc1C)N(Cc1ccccc1)C1=NCCCN12,0,0.58661413,2265 -65112,COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c(OC)c1,0,0.10106512,21266 -65136,COC(=O)c1ccsc1NC(=O)c1cccc(OC)c1,0,0.20359461,13807 -65149,CCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.14555052,18122 -65168,CC(C)N1CCN(Cc2coc3ccccc3c2=O)CC1CCO,0,0.25836793,10625 -65176,O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2,0,0.6093112,2001 -65196,COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.19224712,14586 -65210,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.11949915,20059 -65228,CCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16516912,16636 -65231,N#CCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1,0,0.4041086,5537 -65234,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1OC,0,0.42626467,5000 -65239,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1,0,0.27422076,9908 -65270,CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,1,0.27859327,9711 -65288,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)c2csnn2)C1,0,0.124908425,19621 -65293,COc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1O,0,0.63893265,1628 -65297,COc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1,0,0.29498217,9019 -65301,CCn1cc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.23505057,11875 -65307,Cc1cc([N+](=O)[O-])nn1Cc1ccc(F)cc1,0,0.29876527,8859 -65322,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2C)cc1C,0,0.30625984,8541 -65325,CCOC(=O)c1c(C)n(CC(O)CN2CCOCC2)c2cc(Br)c(OC)cc12,0,0.5670372,2526 -65347,N#Cc1ccc2c(c1)nc1ccccn12,0,0.26178786,10468 -65356,Cc1ccccc1OCCNCC(C)O,0,0.21292338,13193 -65376,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1,0,0.20645662,13631 -65408,CC(=O)Nc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1,0,0.25821608,10633 -65414,COc1ccc(CNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.42045087,5145 -65438,CC(C)(C)N(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.38679916,5965 -65443,CCOC(=O)C1(CCOC)CCN(Cc2ccc(C(=O)OC)cc2)CC1,0,0.21349369,13156 -65455,O=C(Nc1ccc(O)cc1)c1cc2ccccc2c(=O)s1,0,0.5146687,3311 -65491,CCn1cc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cn1,0,0.15610452,17322 -65497,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1,0,0.42840904,4949 -65517,CCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1,0,0.65710443,1465 -65529,O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1,0,0.46179277,4232 -65550,COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C,0,0.3668498,6535 -65570,Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1,0,0.27195898,10002 -65571,Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCCC2)n(C)c1=O,0,0.13603309,18803 -65595,Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1,0,0.69934744,1105 -65609,O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl,0,0.67565167,1322 -65629,NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1,0,0.6525584,1500 -65658,Cn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.8711811,155 -65664,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,0,0.2923183,9107 -65709,Cc1ccc(O)c(C(CC(=O)NC(C)C)c2ccccc2)c1,0,0.25500077,10805 -65727,C/C=C(\C)CN1CCCC(CO)(Cc2ccccc2)C1,0,0.32827142,7744 -65729,CCCOc1ccc(/C=N/NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1,0,0.31894833,8070 -65745,S=C(NCc1ccco1)N1CCN(c2ccccc2Cl)CC1,0,0.25612482,10754 -65750,CSc1cccc(NC(=O)N2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)c1,0,0.1606812,16975 -65763,COC(=O)c1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1,0,0.23430471,11914 -65769,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1,0,0.4386305,4721 -65783,COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1,0,0.29827735,8876 -65824,CCc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.08848426,22006 -65834,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccccc1Cl,0,0.8623251,172 -65862,Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.095247775,21623 -65873,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1,0,0.1884222,14869 -65875,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.254402,10830 -65898,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)n1,0,0.32411295,7860 -65901,CC[N+](CC)(CC=C(C)C)CC(=O)OC,0,0.35283932,6964 -65922,COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1,0,0.20035183,14025 -65924,COC(=O)c1ccc(NC(=O)N2CCCC(C(=O)c3ccccc3OC)C2)cc1,0,0.16612011,16554 -65979,S=c1sc2c(Cl)ncnc2n1-c1ccccc1,1,0.48621008,3771 -65984,Cc1c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C,0,0.35649773,6859 -65985,Cc1c(CN2CCC(CO)(CC3CCCCO3)CC2)cnn1C,0,0.23181501,12057 -66019,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1,0,0.435338,4783 -66025,CCOC(=O)Cn1nc(C(F)F)c(Br)c1C,0,0.18216568,15314 -66035,CCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.35425943,6919 -66060,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC(O)CC2)c(C)s1,0,0.5525584,2729 -66062,CC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2C)cc1,0,0.21374537,13143 -66097,COCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1,0,0.6091984,2002 -66137,CC(=O)NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21,0,0.25602844,10759 -66145,CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3324201,7618 -66174,CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1,0,0.58808106,2252 -66240,COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC,0,0.49882683,3571 -66260,CC(=O)Nc1cccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c1,0,0.8163859,354 -66267,CCc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.24372129,11377 -66301,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1,0,0.15298429,17572 -66307,C/C(CC(=O)NC(C)c1ccccc1)=N\NC(N)=S,0,0.14297977,18328 -66325,O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1,0,0.265811,10281 -66327,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.19352616,14504 -66370,COCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.11800915,20178 -66390,CCCCNCCCOc1ccc(C)cc1Br,0,0.29197976,9125 -66394,CCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C,0,0.25930968,10581 -66406,Cc1nnc(SCC(=O)N(C(C)C)C(C)C)[nH]c1=O,0,0.122534886,19816 -66410,COc1ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2501405,11045 -66429,CN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CCCCC1,0,0.11799414,20180 -66460,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCC1CCCO1,0,0.1609427,16957 -66461,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.14773652,17952 -66495,COCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.1508381,17738 -66507,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1,0,0.20019469,14039 -66531,CCc1ccc(CN(C)Cc2nc(Cc3ccccc3)no2)nc1,0,0.28833875,9289 -66554,COc1cccc(-c2cc(C(=O)NCc3cccs3)no2)c1,0,0.46339726,4198 -66563,CCC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1,0,0.6804183,1272 -66565,O=C(OCc1cccc([N+](=O)[O-])c1)c1cnccn1,0,0.18102913,15404 -66568,CC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C,0,0.27474755,9882 -66572,COc1ccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)cc1,0,0.29907814,8844 -66588,CC(C)(C)OC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.2929003,9087 -66595,Cc1cccc(C)c1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.3633711,6658 -66602,CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.15185934,17658 -66616,COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC,0,0.30043843,8773 -66618,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.09403862,21696 -66644,CC(C)C(O)C1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.17463063,15868 -66687,CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F,0,0.040513363,23246 -66762,COC(=O)Cn1c(=O)c(=O)n(CC(=O)OC)c2ccccc21,0,0.15213774,17637 -66786,CN(Cc1cn(C)nc1-c1ccccc1F)Cc1nccn1C,0,0.28964967,9231 -66793,O=C1NCCN(Cc2ccoc2)C1CC(=O)N(CCO)Cc1ccccc1,0,0.12420784,19669 -66815,Cc1cccc(Cn2nc(C)c(NC(=O)c3ccc(F)cc3)c2C)c1,0,0.5118979,3355 -66829,Cc1cccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.11154675,20611 -66870,COc1cc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.4400729,4682 -66873,CC(C)(C)C(=O)N1CCN(c2nc3ccccc3o2)CC1,0,0.22351964,12562 -66876,Cc1cc(C)n(C(=O)CCCn2cc([N+](=O)[O-])cn2)n1,0,0.07325521,22662 -66885,CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)c1ccco1,0,0.3765551,6258 -66913,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.1279558,19394 -66914,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.08400149,22239 -66920,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1,0,0.8608332,181 -66933,Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.13192363,19107 -66958,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16576359,16586 -66962,CC(C)Cn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.1856455,15085 -66999,CCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.12562096,19564 -67014,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)cc1,0,0.3949158,5781 -67018,O=[N+]([O-])c1cccc(Cl)c1CSc1ccccn1,0,0.38634285,5980 -67045,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2C)CC1,0,0.18126693,15379 -67062,CCOc1cccc(-c2cc(C(=O)N3N=C(C)CC3(O)C(F)F)c3ccccc3n2)c1,0,0.7923186,477 -67075,CCOC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12,0,0.6097504,1994 -67077,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nc2ccccc2s1,0,0.3882377,5932 -67084,COc1ccccc1NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3,0,0.5020112,3520 -67086,Fc1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.30713314,8502 -67139,NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.7069511,1051 -67148,CCCCC(CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1,1,0.43934235,4699 -67149,CCC(C)NC(=S)NNC(=O)c1ccncc1,0,0.07778874,22508 -67163,NC(=O)CSc1nnnn1-c1ccccc1Cl,0,0.16790676,16393 -67176,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCCC1,0,0.57732695,2391 -67192,CCS(=O)(=O)N1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1,0,0.15042062,17765 -67194,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.43505874,4791 -67197,COc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.43700498,4745 -67221,COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(O)c([N+](=O)[O-])c1,0,0.906107,69 -67257,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1,0,0.12100816,19947 -67278,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.19505495,14383 -67289,O=S(=O)(NC(=NCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1,1,0.6079668,2018 -67312,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC2CCCO2)o1,0,0.08808506,22035 -67318,Cc1cc(C)c2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.4274913,4973 -67332,O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1,0,0.3614528,6711 -67334,C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1,0,0.42219085,5107 -67340,COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.16118905,16937 -67347,CN1CC2([N+](=O)[O-])CC=C(Cl)C([N+](=O)[O-])(C1)C2,0,0.18214436,15315 -67367,COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.5385294,2947 -67385,O=C(Cc1c(F)cccc1Cl)N1CCOCC1,0,0.08450269,22215 -67387,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.24340981,11391 -67392,COc1cc(C=O)c(Br)cc1OCC(=O)NCc1ccccc1,0,0.547245,2815 -67408,Cc1nc(NC(=S)Nc2ccccc2)sc1C,0,0.4711337,4049 -67416,CCOc1ccc(NC(=O)c2ccc(CC)s2)c([N+](=O)[O-])c1,0,0.41902527,5172 -67418,CN1CCN(NC(=O)CC(C)(C)C)CC1,0,0.1418213,18403 -67419,CCOc1cc(C(=O)NC(C)C2CCCO2)cc(OCC)c1OCC,0,0.24571258,11273 -67446,C#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.21667007,12986 -67522,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1,0,0.13150929,19136 -67524,CC(=O)CCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.09741324,21481 -67581,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccc(OCCO)cc2)C1,0,0.38564867,5998 -67594,COc1cccc(-c2nn(-c3ccccc3)cc2CNC(C)Cn2cncn2)c1,0,0.65145516,1513 -67595,Cc1cccc(-c2ncc(CN3CCN(C4CCCC4)C(CCO)C3)cn2)c1,0,0.27362013,9941 -67611,COc1ccc(OC)c(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)c1,0,0.26128238,10488 -67623,Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N,0,0.30031726,8779 -67627,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cscn2)C1,0,0.17511591,15836 -67653,CC1CN(c2ccccc2)CCN1Cc1nc(Cc2ccccc2)no1,0,0.29359272,9071 -67667,Cc1nc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1,0,0.14279026,18342 -67689,O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.42443234,5048 -67696,O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(O)cc1,0,0.9627146,4 -67700,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(Cl)c1,0,0.42498606,5034 -67708,COc1ccc(Cl)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.13601431,18804 -67759,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.10865767,20810 -67761,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1C,0,0.8824842,116 -67775,COCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)o1,0,0.32253945,7929 -67792,CCC(CC)C(=O)NCc1ccc(Cl)cc1,0,0.21769936,12928 -67796,COc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)O)c1,0,0.11959359,20053 -67803,CC(C)NC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.12497529,19617 -67827,CCOC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12,0,0.11332918,20490 -67847,C=CCN1CN=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1,0,0.18202497,15323 -67859,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1,0,0.12987258,19249 -67861,CCc1ccccc1NC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O,0,0.33967796,7373 -67889,COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCC4)cc1,0,0.408914,5411 -67921,COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C,0,0.3442852,7218 -67922,CC(C)CC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O,0,0.25117636,10994 -67928,COc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2NC(=O)Cc2ccc(OC)cc2)cc1,0,0.3789687,6186 -67957,CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.26697084,10225 -67966,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccccc1,0,0.23038046,12153 -67970,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.15768951,17209 -67987,CCC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O,0,0.11395893,20447 -68001,CCC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.29156625,9144 -68037,COc1ccc(CC(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.08711476,22083 -68039,COc1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c([N+](=O)[O-])c1,1,0.7668733,620 -68057,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1cccc(Cl)c1,0,0.070453614,22748 -68077,O=c1[nH]c2ccccc2c(O)c1SCCO,0,0.35916373,6790 -68102,O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1,0,0.6632132,1414 -68117,Cn1cc(Br)c(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.20294346,13843 -68121,O=C1SCCC1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.17873637,15582 -68122,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O,0,0.31776574,8127 -68128,Cc1cc(C(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.46525824,4163 -68156,Nc1cc2nn(-c3ccccc3)nc2cc1Cl,1,0.6888525,1206 -68179,COc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.5799766,2355 -68187,C/C(CS(=O)(=O)c1ccccc1)=N\O,0,0.29052433,9190 -68198,Cc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.24762675,11177 -68215,Cc1cc2nc(-c3ccc(SCc4ccc(C(=O)O)cc4)nc3)[nH]c2cc1C,0,0.7225761,949 -68227,CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(=O)O)C2SC1,0,0.054354694,23102 -68230,O=c1[nH]ncc(NCc2ccc(Cl)cc2)c1Cl,0,0.38839966,5928 -68238,CN(c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O,0,0.14805442,17931 -68247,Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1,0,0.38258845,6083 -68282,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1,0,0.23541494,11853 -68317,CCOC(=O)C(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.19213371,14598 -68322,Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1,0,0.8937991,93 -68335,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1,0,0.13533053,18865 -68336,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.39197314,5849 -68346,O=C1CC(N2CCOCC2)C(=O)N1c1ccc(Cl)cc1,0,0.2562595,10744 -68390,C=CCc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.3548218,6905 -68416,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1,0,0.49170235,3680 -68461,N#C/C(=C/c1cc[nH]c1)C(N)=S,0,0.6069235,2035 -68463,COc1ccc2cc[nH]c2c1,0,0.23475827,11889 -68465,CCOC(=O)N1CCN(CCC(=O)Nc2cc(OC)ccc2OC)CC1,0,0.17129119,16143 -68475,CCC(=O)N(CCCN(C)C)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1,0,0.2286908,12238 -68488,Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.41784027,5201 -68496,CC12CC3(C)CC(C)(C1)CC(C(=O)NCC(=O)O)(C2)C3,0,0.095298685,21618 -68498,Cc1ccn2cc(-c3cccc(NS(C)(=O)=O)c3)nc2c1,0,0.37101358,6420 -68500,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(F)(F)F,0,0.20481,13739 -68501,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1F,0,0.22156653,12675 -68507,CC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.30575773,8562 -68511,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C,0,0.50795144,3416 -68528,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O,0,0.19919613,14108 -68537,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1C,0,0.34270674,7280 -68542,CC(=O)/C=C/c1ccc(C)o1,0,0.6464547,1556 -68553,C/C(O)=C(\N=Nc1cc(C)ccc1O)C(N)=O,0,0.19590682,14322 -68560,Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.3030052,8667 -68578,Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C#N)cc1,0,0.45316496,4417 -68580,Cc1nc2ccccn2c1C(=O)OCC#N,0,0.24376056,11374 -68609,CCN(CC)CCNCc1cc(Br)ccc1OCC(=O)NCc1ccccc1,0,0.26224932,10447 -68628,COc1cc(C=O)c(Cl)cc1OCC(N)=O,0,0.42529875,5025 -68643,O=C(NC(=O)N1CCCCC1)c1ccccc1,0,0.14941102,17836 -68645,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c1,0,0.49232423,3667 -68653,CCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.2690277,10126 -68670,Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1[N+](=O)[O-],0,0.096883096,21523 -68683,S=C(NCc1ccncc1)Nc1ccccc1,0,0.21682635,12979 -68696,Cc1ccnc(NC(=O)c2ccco2)n1,0,0.18697841,14982 -68715,Cc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1,0,0.20689148,13610 -68717,O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(Cl)cc2)cc1,0,0.35303187,6960 -68730,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1F)c1ccccc1,0,0.35792676,6823 -68731,Cc1cccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.3440557,7230 -68738,Cc1ccc(S(=O)(=O)NC(=NC(C)C)c2ccccc2)cc1,1,0.32523546,7824 -68759,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1Br,0,0.22043061,12749 -68762,Cc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-],0,0.2675112,10202 -68763,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.13582557,18822 -68779,O=C(CSc1nnnn1-c1cccc(C(=O)O)c1)NC(c1ccccc1)c1ccccc1,0,0.18531844,15107 -68789,COc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1Br,0,0.60750914,2026 -68790,CCn1c(Nc2ccccc2Cl)nc2ccccc21,0,0.5483838,2790 -68796,CCCSc1nnc(CSc2ncccn2)n1C,0,0.07828277,22489 -68804,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.117949896,20183 -68807,CCSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1,0,0.46965218,4076 -68808,CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.09787223,21458 -68825,C/C(=C\c1ccccc1)C(=O)NCCCn1ccnc1,0,0.42280558,5091 -68834,CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.24235977,11448 -68837,COc1cccc(OCCCN2CCCCCC2)c1,0,0.25240812,10940 -68841,COC(=O)c1ccc(OCCN2CCCCCC2)cc1,0,0.232687,12009 -68848,Cc1cc(Br)ccc1OCCCCN1CCCCC1,0,0.45641232,4344 -68873,N#Cc1ccc(N/N=C/c2ccccc2)c([N+](=O)[O-])c1,0,0.39700177,5730 -68884,CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Br,0,0.35533282,6886 -68897,CN(C)CCC(=O)c1cccc(Br)c1,1,0.45966548,4275 -68910,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Cl,0,0.33283603,7606 -68912,N=c1n(CCCOc2ccc(F)cc2)c2ccccc2n1CC(N)=O,0,0.37007812,6450 -68926,Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1,0,0.22850162,12248 -68928,CCCC(C)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.1692998,16292 -68959,O=C(Nc1ccccc1)C1C2/C=C\CCCCC21,0,0.31472576,8224 -68960,Cc1ccc(C2N(c3ccccc3)C(=O)N3CCCN23)cc1,0,0.39979282,5661 -68971,C=CCN(CC=C)CCOc1cc(C)ccc1[N+](=O)[O-],0,0.42765728,4967 -69011,CNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2F)C1=O,0,0.16556163,16598 -69012,CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.18483695,15141 -69030,O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1,0,0.57375354,2437 -69034,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCO2,0,0.40920222,5401 -69064,CC(=O)Nc1cccc(C(=O)O)n1,0,0.0745792,22623 -69071,Cc1cccc2[nH]c(SCC(=O)O)nc12,0,0.2279731,12272 -69083,CN(C)C(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.08734968,22072 -69086,CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.56044614,2612 -69092,O=Nc1c(O)[nH]c2ccc(Cl)cc12,0,0.47256514,4021 -69103,COc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,0,0.2437868,11370 -69111,CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1,0,0.19197005,14603 -69129,COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.48027676,3871 -69131,O=C(CSC(=S)N1CCOCC1)Nc1nccs1,0,0.099259816,21376 -69162,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.18195996,15334 -69172,NC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.33497965,7519 -69184,Cc1cc(NC(=O)/C=C/c2ccccc2)c(C(C)C)cc1O,0,0.6501972,1520 -69188,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.09066991,21887 -69231,CCOc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.54788584,2802 -69243,COc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1OC,0,0.30340666,8652 -69249,COc1ccc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(OC)cc2)cc1,0,0.24550554,11289 -69273,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC(C)c2ccccc2)cc1,0,0.17610852,15766 -69278,Cc1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.16558178,16596 -69285,Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)no1,0,0.48790085,3742 -69297,CCCNC(=O)Nc1ccc(F)c(Cl)c1,0,0.20281056,13856 -69313,CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.18747754,14942 -69331,Nc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.18711272,14966 -69347,CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F,0,0.20062459,14007 -69363,N#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O,0,0.15744363,17226 -69381,O=C(Nc1nccs1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.11573465,20339 -69387,COC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1,0,0.17527354,15828 -69396,Cc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C,0,0.062019948,22942 -69401,CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.9423256,18 -69410,O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.21496889,13069 -69418,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1,1,0.91477674,57 -69421,Cc1cccc(N)c1-c1c(C)cccc1N,0,0.58060026,2346 -69466,COc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O,0,0.16868027,16328 -69484,COc1ccc(NC(=O)Nc2ccccc2SC)c(OC)c1,0,0.324788,7838 -69485,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC,0,0.24016938,11567 -69487,CCC(=O)Nc1cc(OC)cc(OC)c1,0,0.1673512,16452 -69493,O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCCCC1,0,0.092313,21789 -69506,CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.2802393,9629 -69510,COc1cc(CNC2CCCC2)c(Br)cc1OCc1ccccc1,0,0.593482,2190 -69513,CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.1398058,18544 -69521,O=C(Nc1nccs1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.42109728,5135 -69544,COc1ccccc1-c1ccc(SCC(=O)Nc2cc(C)on2)nn1,0,0.21164945,13270 -69551,CCOc1ccc(OCC)c(NC(=O)CSCCc2ccccn2)c1,0,0.18067513,15427 -69568,O=C(O)CC(CC(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.0850837,22186 -69570,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.34303153,7264 -69581,O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.11737476,20226 -69589,CN(Cc1ccccc1)C(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.22743309,12312 -69600,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1C,0,0.20481104,13738 -69640,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(C)c2)cc1OC,0,0.39205676,5845 -69687,COCCNC(=O)C(c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.112404965,20555 -69699,CN(C)c1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.5242045,3173 -69704,NS(=O)(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.12757678,19423 -69705,CC(=O)Nc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.48825064,3738 -69719,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccnc1,0,0.117926896,20187 -69745,COc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14219375,18379 -69749,O=C(O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.16588071,16576 -69773,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)cc1,0,0.39053383,5875 -69802,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.43609372,4766 -69805,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C,0,0.36005268,6752 -69833,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4Cl)c(Cl)c1=O)(C3)C2,0,0.406939,5467 -69844,COC(=O)COc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.2699277,10081 -69875,O=C(O)CCCn1cc(NC(=O)COc2ccccc2[N+](=O)[O-])cn1,0,0.10108269,21265 -69881,O=C(NC(=S)Nc1ccccc1)c1ccc(Br)o1,0,0.2675957,10198 -69892,COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.18816087,14894 -69893,COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1,0,0.23136576,12084 -69896,COC(=O)c1ccc(NC(=O)C(OC)c2ccccc2)cc1,0,0.17115666,16152 -69898,Cc1cc(C(=O)NC(C)c2ccccc2)c2cc(F)ccc2n1,0,0.5318578,3054 -69908,COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.2286573,12240 -69912,Cc1ccc(NC(=S)Nc2ccc(F)cc2)c(C)c1,0,0.37097603,6422 -69913,COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1,0,0.9412338,20 -69934,CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1,0,0.31252855,8293 -69950,CCCc1c(C(=O)OCC)sc(N)c1C#N,0,0.30604935,8555 -69994,Cc1cccc(C)c1NC(=S)N(CCc1ccncc1)C(C)C,0,0.29126075,9165 -69998,CC(C)Nc1nc(NC(C)C)nc(SCC(N)=O)n1,0,0.19328246,14518 -70005,CC(C)NCCCCOc1ccc(Br)cc1Cl,0,0.35221127,6986 -70025,O=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.18199395,15328 -70047,Cc1cc(NC(=O)CSCc2ccccc2)no1,0,0.14521289,18160 -70054,CSc1nc(C)cc(Oc2ccccc2)n1,0,0.2944577,9039 -70078,Fc1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1,0,0.5877995,2255 -70145,CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.13128492,19151 -70147,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1C,0,0.47790265,3926 -70159,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.4515128,4453 -70170,CC1CN(C(=O)c2ccc(COc3ccccc3Br)o2)CC(C)O1,0,0.20714577,13593 -70189,O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)C1CC1,0,0.098942295,21400 -70197,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O,0,0.4907862,3696 -70221,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1cccc(Br)c1,0,0.3693072,6465 -70226,CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.4150459,5264 -70239,C=CCn1c(-c2cccc(OCC)c2)n[nH]c1=S,0,0.21441396,13108 -70244,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1,0,0.5331699,3032 -70263,Cc1ccc(-c2ccc(CO)o2)cc1N,0,0.4736934,4007 -70302,Cn1c(NN=O)nc2ccccc21,0,0.20582584,13675 -70304,CN1CCC(=NOc2ccc([N+](=O)[O-])cc2)CC1,0,0.36637056,6553 -70307,Cc1nc2ccc(NC(=S)NCCCO)cc2nc1C,0,0.4177423,5205 -70312,CCC(Sc1nc2ncnc(N)c2[nH]1)C(=O)O,0,0.23383385,11939 -70331,O=C(O)c1ccc(N=NN2CCCCC2)cc1,0,0.08520772,22180 -70340,CCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1,0,0.46283767,4212 -70356,CCOc1ccc(C(=O)Nc2ncccc2Cl)cc1,0,0.31820315,8105 -70362,Cc1cccc(OCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1,0,0.1715743,16117 -70387,Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)nc1,0,0.8032447,414 -70420,CC(=O)Nc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,0,0.44067875,4667 -70441,Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3)nc2n1,0,0.5174058,3272 -70445,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1,0,0.12837477,19364 -70455,CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCc1ccccc1,0,0.19461787,14424 -70519,CC(C)(C)C(=O)Cn1c(NCCCl)nc2ccccc21,0,0.62364477,1811 -70537,COc1cc(Cn2c(-c3ccc(O)c(OC)c3)nc3ccccc32)ccc1O,0,0.87295014,148 -70556,O=C(O)c1ccccc1-c1nc2ccccc2[nH]1,0,0.2618724,10462 -70565,CCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.32193762,7955 -70572,Cc1nc(Cc2ccc(OC(C)C)cc2)[nH]c(=O)c1CC(=O)O,0,0.22362632,12552 -70579,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.31151885,8338 -70609,Cc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl,0,0.30154526,8720 -70610,COc1ccc(-c2nc(-c3ccccn3)no2)cc1,0,0.29789045,8890 -70629,CCOC(=O)CNc1nc(Cl)nc(Nc2ccccc2)n1,0,0.31555384,8196 -70639,S=C(NCc1ccco1)Nc1ccccc1,0,0.26363647,10393 -70708,CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.23465218,11895 -70721,Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.14749086,17969 -70725,COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1S(=O)(=O)NC(C)C,0,0.22970213,12193 -70733,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C)n4nc(C(F)(F)F)cc4C)C3SC2)s1,0,0.28201374,9540 -70738,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1,0,0.25459838,10821 -70755,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.21718201,12957 -70776,CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O,0,0.15475914,17428 -70795,COc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.36821902,6500 -70807,Cc1sc2ncnc(SCc3ccc(C(=O)O)cc3)c2c1C,0,0.34494656,7199 -70872,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1O,0,0.47937346,3899 -70874,Cc1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1,0,0.29439244,9041 -70881,CC(NC(=O)/C(C#N)=C/c1ccco1)c1ccccc1,0,0.53921396,2939 -70906,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1,0,0.124795385,19633 -70925,COc1ccc(C)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.21406895,13128 -70934,CC(C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.10692193,20917 -70941,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCCO2,0,0.2297627,12190 -70969,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1,0,0.21974474,12784 -70985,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,0,0.1990933,14118 -70987,COCC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.25417736,10838 -70991,CSCCCNC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.11057344,20675 -71001,COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.15073884,17743 -71050,Cc1ccc(CN2C(=O)CNC2=S)cc1,0,0.23038356,12152 -71052,Cc1ccccc1CSc1ncnc2ccccc12,0,0.44568074,4575 -71094,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.18445131,15170 -71095,COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2,0,0.330169,7681 -71131,COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1,0,0.17921229,15542 -71132,CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1,0,0.5480965,2795 -71134,COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCOCC3)c(O)c2cc1OC,0,0.20406088,13774 -71135,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC(C)C2C)c(OC)c1,0,0.2441719,11348 -71137,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1,0,0.21439576,13110 -71156,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.704971,1068 -71160,COc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1,0,0.25558856,10783 -71176,O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccccc1,1,0.37426388,6328 -71181,S=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18368429,15218 -71187,Cc1ccnc(N2CCC(C(=O)NCc3ccccc3F)CC2)n1,0,0.13635966,18784 -71199,CCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,0,0.29991296,8794 -71242,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(F)c1,0,0.1309684,19179 -71268,CSc1ccccc1C(=O)NCc1cccnc1,0,0.12111065,19937 -71271,Cc1cc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1,0,0.38872623,5917 -71285,Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cc(Br)ccc2o1,0,0.25453484,10824 -71306,CC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1,0,0.41774493,5204 -71327,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC,0,0.5447447,2854 -71357,CCNS(=O)(=O)c1c(C)cc(C)c(N(C)S(=O)(=O)c2ccccc2)c1C,0,0.2859026,9387 -71363,Fc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,0,0.255828,10768 -71368,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(C)cc(C)c2)cc1,0,0.30877596,8463 -71379,COc1ccccc1CNC(=O)C(=O)Nc1nccs1,0,0.121947594,19861 -71380,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.16926906,16295 -71381,O=C(O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2,0,0.7094654,1034 -71386,CCCOc1c(Cl)cc(C(=O)NC)cc1OC,0,0.35633337,6865 -71395,Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1,0,0.35816103,6816 -71403,O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.40326187,5562 -71430,CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1,0,0.2681871,10162 -71458,Cc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.15390702,17490 -71459,O=C(O)CCNC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.17313893,15979 -71473,COc1ccc(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.36830586,6498 -71479,CCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OC,0,0.41825557,5192 -71484,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O,0,0.4499996,4475 -71487,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.26702908,10223 -71492,CCOC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.09096398,21871 -71498,C=COCCNC(=S)Nc1ccccc1,0,0.24024753,11564 -71500,O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1,0,0.10905976,20785 -71509,Cc1cccc(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2C)c1,0,0.07752785,22514 -71510,Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)cc1,0,0.2471929,11201 -71511,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.2023765,13890 -71512,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2ccccc2)cc1,0,0.25917834,10592 -71514,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.13152333,19133 -71531,CC(C)Oc1ccc(C(=O)Nc2cccc3cccnc23)cc1,0,0.50136214,3534 -71539,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)ccc21,0,0.36624005,6558 -71547,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccccc2OC)cc1,0,0.27728686,9774 -71549,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl,0,0.3775814,6231 -71559,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.23693225,11763 -71570,CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1,0,0.18698663,14981 -71574,CC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,0,0.4747356,3987 -71598,C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.21366794,13149 -71637,Cc1cc(=O)oc2c1c(C)nn2-c1ccc(Cl)cc1,0,0.4697709,4071 -71644,CCCC(CCC)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.17067349,16188 -71648,CC(C)(C)CC(=O)NCCCN1CCOCC1,0,0.12279825,19789 -71659,CCOc1ccc(Cl)cc1CNc1nnnn1C,0,0.2604188,10528 -71661,CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.09663731,21541 -71669,CC(C)CNC(=O)Nc1ccccc1F,0,0.13289095,19042 -71671,CCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.19009624,14738 -71674,O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1,0,0.29869947,8863 -71685,COc1ccc(CC(=O)OC(C)CN2CCOCC2)cc1,0,0.2276681,12291 -71693,Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2)c1C,0,0.35763097,6827 -71712,Cc1cccc(C)c1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.23001483,12175 -71713,Cc1ccc(NC(=O)C(C)N2CCCC2)cc1Cl,0,0.21246217,13219 -71738,CCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,0,0.5477502,2803 -71744,COc1cc(-n2c(-c3ccccc3)n[nH]c2=S)c(OC)cc1Cl,0,0.4946251,3632 -71826,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccco1,0,0.49016136,3707 -71829,COc1ccccc1OCc1ccc(C(=O)NCC(C)C)o1,0,0.20008114,14048 -71840,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.41981,5162 -71841,CC(C)C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.24320135,11398 -71842,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1,0,0.15379593,17498 -71849,Cc1c(Cl)cccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.36177656,6699 -71852,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCOCC2)cc1,0,0.2569168,10700 -71853,COc1ccccc1C/C(N)=N/OC(=O)COc1cc(C)cc(C)c1C,0,0.4068317,5471 -71855,Cn1nnc(NCc2cc(Br)ccc2OCc2ccccc2F)n1,0,0.320655,8011 -71893,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C)s2)c1,0,0.4116903,5336 -71915,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1,0,0.22465143,12483 -71941,Cc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccccc1O,0,0.80085737,428 -71950,Cc1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)c(C)c1,0,0.26856425,10138 -71955,Nc1c(Cl)ncnc1N/N=C/c1cccc(O)c1,0,0.61675656,1905 -71958,CC(C)OCc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12,0,0.82060665,342 -71969,S=C(Nc1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1,0,0.44282928,4620 -71984,CCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)sc2c1CCCC2,1,0.5969771,2149 -71998,O=C(N/N=C/c1cccs1)c1ccc2nc[nH]c2c1,0,0.4675764,4116 -71999,O=C(Cc1ccc(Cl)cc1)NC1CC1,0,0.14273083,18346 -72001,N#Cc1ccccc1Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21,0,0.84375256,249 -72007,Cc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)cc1C,0,0.84259754,254 -72009,Cc1c(C#N)c(O)n(C)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.3705454,6439 -72012,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccc(Cl)cc1,0,0.7040837,1072 -72022,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNC)c1,1,0.21607356,13020 -72044,N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N,0,0.86236364,171 -72049,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1,0,0.6149636,1918 -72052,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11958896,20054 -72058,CCN1CCN(C(=S)c2ccc(O)cc2)CC1,0,0.27007154,10074 -72074,O=C(Cc1cccs1)N/N=C/C(Cl)=C/c1ccccc1,0,0.6228184,1822 -72106,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1C,0,0.45990714,4271 -72112,O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.07751769,22515 -72121,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)Nc1ccc(F)c(F)c1,1,0.5915227,2212 -72123,COc1cccc(OC)c1OCCCCc1c(C)n[nH]c1C,0,0.28433454,9453 -72147,O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl,0,0.37756452,6232 -72166,CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1,0,0.309039,8451 -72170,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(C)cc1,0,0.37559953,6287 -72194,CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.31688222,8157 -72217,NC(N)=N/N=C/c1cccc([N+](=O)[O-])c1O,0,0.32374844,7870 -72243,O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.33848256,7408 -72245,COc1cccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.26050198,10522 -72251,O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1,0,0.17975497,15497 -72257,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3)ccc21,0,0.28030393,9620 -72272,COc1cc2c(cc1NC(=O)COC(=O)CNC(=O)c1ccccc1)oc1ccccc12,0,0.33627206,7475 -72279,NS(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.22929808,12213 -72291,COc1ccc(/C=C/CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1,0,0.34020752,7351 -72308,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)Nc1ccc(C(=O)O)cc1,0,0.23172952,12066 -72319,O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1,0,0.2633898,10404 -72335,C=CCOc1ccccc1CNCCc1ccc(S(N)(=O)=O)cc1,0,0.2914945,9149 -72340,O=C(/C=C/c1cccs1)N1CCCCC1,0,0.54004663,2928 -72352,COC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.20867905,13467 -72387,Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1,0,0.41564068,5249 -72445,COc1ccccc1OCCNC(=O)Nc1ccc(Br)cc1,0,0.22400647,12518 -72447,O=C(CSc1ccccn1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.14607364,18075 -72455,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,1,0.8692663,158 -72481,CCCCC(CC)CNC(=O)c1ncn[nH]1,0,0.1364577,18773 -72496,C/C(=N/N=C(/N)SCc1ccccc1)C(C)(C)C,0,0.21122587,13297 -72505,CC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.08962232,21947 -72520,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2C)c1,0,0.2526778,10919 -72595,Cc1nn(CC(=O)NCc2ccc(C(=O)O)cc2)c(C)c1[N+](=O)[O-],0,0.08581387,22145 -72660,Cc1nc2ccccc2c(=O)n1NC(=O)CCC(=O)O,0,0.07323267,22663 -72674,O=C(CCc1ccc(O)c(O)c1)NNC(=S)Nc1ccc(Br)cc1Cl,0,0.51987505,3240 -72686,O=C(O)c1cccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1,0,0.2618524,10465 -72702,CC(C)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,1,0.25906566,10598 -72706,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Br)cc2F)C1,0,0.19021276,14726 -72720,CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.1876182,14937 -72723,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCCC1,0,0.1231645,19755 -72728,COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1OC,0,0.06328333,22913 -72751,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.11007625,20713 -72752,O=C(O)CCCn1cc(NC(=O)c2ccc(Br)o2)cn1,0,0.11279331,20529 -72755,O=C(O)CCCn1cc(NC(=O)c2ccc(F)cc2)cn1,0,0.11449061,20416 -72758,O=C(O)COc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O,0,0.40427977,5534 -72785,Cc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)Nc1ccccc1,0,0.20180412,13933 -72790,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.32144195,7977 -72805,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1,0,0.09013237,21917 -72807,CSc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.13547447,18852 -72809,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.23037778,12154 -72819,COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1,0,0.3413402,7316 -72864,O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1Cl,0,0.45662367,4339 -72885,COc1ccc(NC(=O)Nc2cccnc2)c(OC)c1,0,0.14693458,18015 -72887,CC(=O)CSc1ncnc2sc3c(c12)CCC(C)C3,0,0.2742013,9912 -72899,CCC(CC)NC(=O)Cc1ccc(F)cc1,0,0.172915,16002 -72900,COc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.16867968,16329 -72908,CCOc1ccc(NC(=O)NC(C)CC)cc1,0,0.11959637,20052 -72914,CCN(CC)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.3111792,8350 -72934,COc1cc(S(=O)(=O)NC2CCCCC2)c(C)cc1C,0,0.15104693,17720 -72941,CCOC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1,0,0.26221594,10448 -72949,COc1ccc(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1,0,0.25506,10800 -73005,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(F)cc1,0,0.44298667,4614 -73008,O=C(c1ccco1)N1CCN(C(=S)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.153079,17560 -73018,COCCNC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.1377679,18690 -73024,COc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.2860411,9376 -73035,Cc1cccc(C)c1OCC(=O)Nc1ccccc1C(F)(F)F,0,0.42000833,5157 -73039,COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC,0,0.76497453,634 -73040,Cc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.098071136,21445 -73056,CCCCCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1,1,0.18993208,14755 -73083,Cc1cccc(C)c1NC(=O)CCn1cnc2ccccc2c1=O,0,0.19550554,14349 -73122,COCC(=O)Nc1ccc(Br)c(C)c1,0,0.18666981,15005 -73132,COCCCNC(=O)C(=O)NC1CCCCC1C,0,0.12810117,19383 -73153,Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N+](=O)[O-],0,0.40241623,5585 -73180,CNC(=S)Nc1ccc(OCc2ccccc2)cc1,0,0.45443735,4388 -73201,CCn1cc(Br)c(C(=O)Nc2ccc(F)cc2F)n1,0,0.289152,9256 -73212,CC(C)(O)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.2215544,12677 -73227,COC(C(=O)Nc1ccc(Br)cc1F)c1ccccc1,0,0.2694097,10103 -73230,COc1ccccc1CCNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11741247,20221 -73251,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1,0,0.18005781,15471 -73261,CCOc1cc(C(N)=O)cc(Cl)c1OCC,0,0.2586126,10619 -73262,O=C(Cc1ccc(Cl)cc1)Nc1cccc2ncccc12,0,0.35992557,6756 -73264,CCC(=O)Nc1cc(-c2cc3ccccc3oc2=O)ccc1OC,0,0.5324917,3040 -73269,Cc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.39203253,5846 -73278,COC(=O)c1ccccc1NC(=O)NCCc1ccc(OC)c(OC)c1,0,0.1127569,20534 -73279,C=CCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.6083066,2015 -73290,S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl,0,0.41581076,5242 -73293,COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1,0,0.49816623,3582 -73295,COC(=O)c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.38243917,6088 -73298,COc1cc(C(=O)NCC(=O)OCc2ccccc2Cl)cc(OC)c1OC,0,0.301686,8713 -73308,C=CCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.32566237,7816 -73314,COc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1,0,0.2670621,10222 -73317,CCC(C(=O)Nc1cccc(C(=O)O)c1C)c1ccccc1,0,0.13126582,19154 -73326,CCOc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3717842,6395 -73340,CC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08847368,22007 -73344,Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1NS(C)(=O)=O,0,0.15963699,17057 -73350,Cc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1C,0,0.15302834,17565 -73362,CCC(C(=O)Nc1cc(C(=O)O)ccc1C)c1ccccc1,0,0.1779435,15628 -73364,CCC(C)C(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.096299894,21569 -73371,COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1,0,0.1701206,16220 -73390,CCOc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,0,0.5963662,2154 -73392,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCc1ccco1,0,0.158181,17166 -73397,CC(=O)Nc1ccc2c(c1)NC(=O)CC2,0,0.1791241,15548 -73436,O=Cc1cn(CCC(=O)O)nc1-c1cccc(Cl)c1,0,0.42020875,5152 -73447,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C)CC2)c1C,0,0.3243684,7853 -73453,CCOc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1,0,0.632269,1696 -73477,CS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.17864993,15585 -73494,CCOCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.13142754,19140 -73495,COc1ccc(OC(C)C(=O)Nc2ccc(F)cc2F)cc1,0,0.26877147,10132 -73501,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O,0,0.17842433,15599 -73516,C=CCOc1cccc(NC(=O)c2ccccc2SC)c1,0,0.25993747,10549 -73521,CN(C)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.47055075,4060 -73524,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OS(=O)(=O)c1ccccc1,0,0.39920834,5681 -73528,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1,0,0.44098282,4660 -73543,Cc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,0,0.33327127,7587 -73548,Oc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12,0,0.9195204,43 -73550,CCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.15581284,17351 -73552,CCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1,0,0.272694,9971 -73568,Cc1ccc(-c2csc3ncnc(SCC(N)=O)c23)cc1,0,0.466616,4136 -73573,CCN(CC)S(=O)(=O)c1cc(OC)c(C)cc1C,0,0.16910826,16304 -73590,CC(=O)N(Cc1ccc(F)cc1)c1cccc(C)c1C,0,0.33478215,7526 -73598,COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.088220395,22024 -73602,CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.14044002,18496 -73615,O=C(Nc1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.14632688,18055 -73629,Cc1ccc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)cc1,0,0.31469992,8225 -73661,CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.2678595,10180 -73666,CCOc1cc(CNCCO)ccc1OCC(=O)NC(C)(C)C,0,0.23438193,11913 -73687,O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1,0,0.3474143,7134 -73700,COc1ccc(C)cc1NC(=O)NCc1ccccc1F,0,0.23451403,11905 -73704,Fc1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.14330374,18302 -73724,CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.20650329,13628 -73728,O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O,0,0.6174922,1898 -73746,CCOCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.28640604,9358 -73791,CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1,0,0.737499,837 -73797,CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C,0,0.34360328,7242 -73799,Cc1ccccc1Cn1cc(C)c(=O)[nH]c1=O,0,0.1949092,14395 -73804,CC(C(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.181953,15336 -73818,O=C(O)COc1ccccc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O,1,0.49504623,3624 -73823,CC(C(=O)NCc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.15731432,17237 -73830,Fc1cccc(NC(=S)Nc2cccnc2)c1,0,0.16601522,16563 -73838,CC(C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.12831151,19370 -73841,Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1,0,0.41507986,5263 -73861,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)c(C)c1,0,0.15448691,17445 -73870,Cc1cc(CNC(=O)COc2c(F)c(F)cc(F)c2F)c2ccccc2n1,0,0.5645497,2559 -73871,COCc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N,0,0.27372137,9935 -73872,CSc1nc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.44381294,4607 -73885,S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.46844533,4097 -73905,CCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.12761846,19419 -73915,Cc1cccc(CC2CC(=O)N(c3nc4ccccc4s3)C2=O)c1,0,0.4530767,4421 -73916,Cc1ccccc1CNc1nnnn1C,0,0.17499526,15840 -73947,NC(=O)c1ccc(N2CCOCC2)nc1,0,0.1578539,17193 -73986,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12,0,0.5979211,2137 -73993,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1[N+](=O)[O-],0,0.51183075,3358 -74010,CC(=O)NCCCc1nc2ccccc2n1Cc1cc(C)ccc1C,0,0.47863913,3912 -74027,COc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.29508078,9014 -74029,COc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.11157829,20607 -74034,CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.1299343,19246 -74058,COC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.26007456,10544 -74103,COC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1,0,0.44008118,4681 -74107,COC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,0,0.10266829,21142 -74112,CC(C)NCc1cc(Br)ccc1OCc1ccccc1,0,0.49451417,3635 -74122,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCC1,0,0.19475715,14408 -74134,CN1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.24554004,11286 -74142,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F,0,0.16771472,16413 -74143,CCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1,0,0.32375994,7869 -74151,CCCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.59795195,2135 -74152,COc1ccc(CCNc2nc(-c3cccc(NC(C)=O)c3)cs2)cc1OC,0,0.42138022,5128 -74159,CC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1,0,0.20371293,13799 -74179,CCn1c(CSCc2ccccc2)n[nH]c1=S,0,0.19184214,14614 -74213,NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.24065584,11538 -74218,CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)cc1,0,0.22163172,12671 -74244,CN(C(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.43975484,4691 -74251,COc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1,0,0.24388131,11360 -74277,CC(C)(C)C(=O)NC(=S)N1CCc2ccccc21,0,0.23818275,11692 -74300,CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC,0,0.50358933,3483 -74395,CCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1,0,0.51483667,3307 -74409,O=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccccc12,0,0.76191103,655 -74419,COc1cccc(NC(=O)C(=S)NC2CCCCC2)c1,0,0.19522268,14372 -74433,COc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,0,0.2285175,12247 -74437,COc1ccc(OC)c(NC(=O)C(=S)NC2CCCCC2)c1,0,0.2084984,13482 -74453,N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.122511305,19819 -74471,Fc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.3397453,7370 -74489,CC(C)CNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.24832755,11139 -74494,Cc1cccc(NC(=S)N2CCC(O)CC2)c1C,0,0.1620823,16872 -74495,S=C(NCc1ccco1)Nc1ccccn1,0,0.17875993,15580 -74498,Fc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1,0,0.3909559,5868 -74504,O=Cc1ccc(-c2cc(Cl)ccc2Cl)[nH]1,0,0.63167953,1712 -74506,COc1ccc2nc(SCC(=O)Nc3nccs3)[nH]c2c1,0,0.27897352,9696 -74527,Cc1cccnc1NC(=S)NCCc1ccccc1,0,0.21011795,13360 -74554,CCn1nnc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.29648024,8946 -74605,COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC,0,0.72909325,897 -74623,Cc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12292795,19776 -74630,CC(C)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.355983,6871 -74635,COc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1,0,0.42602107,5007 -74640,CCc1cccc(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1,0,0.46878996,4089 -74660,CCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.15660977,17288 -74728,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2c(C)c(Cl)ccc12,0,0.4847108,3802 -74730,COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.8124069,373 -74732,COc1ccc(CNC(=O)C(C)Sc2ccc(C)cc2)cc1,0,0.15674153,17274 -74761,CC(C)c1ccccc1NS(=O)(=O)N(C)C,0,0.17800507,15624 -74796,Cc1cc(C)nc(SCC(=O)NNC(=O)c2ccccc2C)n1,0,0.12264058,19805 -74805,O=C(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1,0,0.284291,9455 -74832,O=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.22600842,12395 -74841,Cc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1C,0,0.1571055,17247 -74853,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(C)CC2)c1,0,0.14327863,18303 -74866,CCOC(=O)Cc1csc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)n1,0,0.2804389,9612 -74868,O=C1CC(NC(=O)C(F)(F)F)=NN1c1ccccc1,0,0.21521059,13057 -74917,CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1,0,0.081575215,22342 -74928,C=CCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1,0,0.2640929,10365 -74937,Cc1ccc(C)c(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1,0,0.7192836,970 -74993,COc1ccc(N2CCN(C(=O)COCC(=O)O)CC2)cc1,0,0.060447756,22986 -75011,CCn1cc(S(=O)(=O)Nc2cc(F)ccc2C)cn1,0,0.17492053,15848 -75015,Cc1nn(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.18403353,15194 -75026,CC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.5837914,2307 -75036,CCCCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.6904876,1188 -75048,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1,0,0.33697283,7457 -75062,O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1ccccc1,0,0.23837432,11685 -75067,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)Nn3cnnc3)c2c1,0,0.7688807,601 -75095,COc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1,0,0.29621068,8960 -75124,CCC(NS(=O)(=O)c1cn(C)nc1C)c1ccccc1,0,0.178874,15571 -75126,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.08458306,22211 -75132,CC1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.097022034,21511 -75134,COc1ccccc1/C=C(/NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.14831582,17911 -75140,CCN(CC)CCSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1,0,0.52012783,3236 -75143,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-],0,0.50207704,3518 -75151,CCOCCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1,0,0.30482218,8607 -75157,Cc1cc(NC(=O)C2CCCO2)ccc1Br,0,0.30419508,8629 -75168,COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.29534954,8998 -75184,Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F,0,0.061743733,22954 -75192,Cc1occc1C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.29351246,9073 -75241,O=[N+]([O-])c1ccccc1OCC(O)CNC1CCCC1,0,0.25955415,10568 -75247,CCC(=O)NC(c1ccc(OC)cc1)c1c(O)ccc2ccccc12,0,0.82258874,329 -75258,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-],0,0.56050974,2611 -75283,CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1,0,0.5989669,2126 -75286,N/C(=N\OC(=O)CCC1CCCC1)c1ccccc1,0,0.17157704,16116 -75319,C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1,0,0.17928773,15532 -75325,CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1OCC,0,0.18942758,14804 -75338,COc1cc([N+](=O)[O-])ccc1Nc1nc(C)cc(C)n1,0,0.26725432,10210 -75349,CCCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1,0,0.12190601,19864 -75360,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC,0,0.28682405,9337 -75384,CSCCC(NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)O,0,0.109923996,20723 -75386,CC(NC(=O)c1cc(Br)ccc1Cl)c1ccccc1,0,0.30520073,8588 -75409,Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1,0,0.47608867,3958 -75415,COc1cccc(-c2nc(-c3cccs3)no2)c1,0,0.31666157,8164 -75432,CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.3067524,8522 -75439,Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.08818939,22028 -75449,CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.102687664,21139 -75468,CC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.3996818,5663 -75471,CCCNC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.09943048,21361 -75472,CCOC(=O)c1nc(NNC(C)=O)sc1C,0,0.32069862,8008 -75489,COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1,0,0.4488015,4499 -75494,CC(=O)NC1C(=O)N=C(SC(C)C(=O)Nc2cccc(Cl)c2)NC1=O,0,0.18145873,15357 -75496,COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.33451715,7544 -75500,CCOc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O,0,0.6390833,1626 -75539,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.47770843,3930 -75566,CCN(CC)C(=O)COc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.16943705,16274 -75583,CC(C)C(NC(=O)c1ccccc1Br)c1ccccc1,0,0.36985624,6452 -75585,CC(C)(C)CC(C)(C)N=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,0,0.28055122,9604 -75593,CCCC(=O)c1cc2c(cc1NC(=O)CC)OCCO2,0,0.1854429,15100 -75609,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.12892327,19327 -75614,Cc1c(NC(=O)CSCc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14799176,17935 -75635,Fc1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.33416292,7555 -75640,Cc1cc(C)cc(OCC(=O)NCc2cc(C)nc3ccccc23)c1,0,0.6426894,1591 -75646,N=C1C(c2ccccc2)=C(O)CN1CCO,0,0.29724884,8914 -75658,COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC,0,0.5652748,2546 -75674,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Br)CC3)cc21,0,0.24166465,11479 -75684,CSc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.20926256,13429 -75696,COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1,0,0.33183652,7633 -75708,COc1ccc(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1,0,0.45325696,4415 -75723,CCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.30462006,8614 -75728,COc1ccc(C(=O)N2CC3(C)C4CCC3(C)C2(C#N)C4)cc1OC,0,0.30010152,8787 -75781,CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1,0,0.25160417,10971 -75784,O=S(=O)(/N=C(/Nc1ccc(Cl)cc1Cl)c1ccccc1)c1cccs1,0,0.49954063,3563 -75785,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.19713004,14239 -75786,COc1ccc(OCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1,0,0.3809411,6130 -75800,COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC,0,0.5327768,3036 -75815,COC(=O)Cc1ccc(NC(=S)N2CCCCC2C)cc1,0,0.21347845,13158 -75821,CC(=O)Nc1ccc(NC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.2579649,10651 -75826,COc1cccc(OC)c1C(=O)NCCSC1CCCCC1,0,0.22668086,12348 -75830,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCOCC2)c1,0,0.23084065,12117 -75850,CN(C)CCOc1ccc(Cl)cc1C(C)(C)C,0,0.37685025,6249 -75858,O=C(Nc1ccc(Br)cc1Cl)NC1CC1,0,0.13495106,18891 -75866,O=C(c1cc2cc(Br)ccc2o1)N1CCCCC1,0,0.19911294,14115 -75882,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.20083416,13991 -75887,COc1ccc(NC(=O)Nc2ccc(C)cc2Br)c(OC)c1,0,0.415803,5243 -75893,COc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.5604372,2613 -75906,CCc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)s1,0,0.5510351,2755 -75917,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1,0,0.33930066,7385 -75927,CC(C)N(C(=O)Cc1ccccc1[N+](=O)[O-])C(C)C,0,0.21275704,13205 -75928,COC(=O)c1ccccc1OCCOCCOc1cccc2ccc(C)nc12,0,0.6691748,1371 -75951,COc1cc(CNCCc2ccccc2F)ccc1OCC(=O)N1CCCCC1,0,0.19043289,14712 -75964,O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl,0,0.7517311,732 -75971,Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12,0,0.5379001,2957 -75978,CN(C)CCOc1ccc(C(C)(C)c2ccccc2)cc1,0,0.461502,4241 -75981,C=CCc1cc(Cl)ccc1OCCN1CC(C)OC(C)C1,0,0.19394913,14473 -76001,S=c1[nH]nc(Cc2cccs2)n1-c1ccccc1Cl,0,0.3920761,5844 -76031,O=C(CC1C(=O)NC2CCCCC2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.13562548,18835 -76042,COc1ccc(C)cc1NC(=S)Nc1ccccc1SC,0,0.48043498,3867 -76051,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCO2,0,0.29238623,9100 -76060,CC(C)C(NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.1442367,18230 -76083,CC(=O)OC(COc1cccc(C)c1)Cn1cnc2ccccc21,0,0.298857,8857 -76090,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,0,0.123581246,19725 -76112,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21,0,0.23550926,11850 -76125,COCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.10551031,20990 -76126,CCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1,0,0.31832752,8097 -76139,COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1,1,0.807292,396 -76149,CCOC(=O)/C(=C\c1ccc(C)cc1)NC(=O)c1ccccc1,0,0.18895203,14833 -76154,CCOC(=O)c1oc2cc(OCC(=O)OC)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.24477798,11325 -76202,Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)o2)c([N+](=O)[O-])c1,0,0.62098044,1850 -76215,CC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12,0,0.76146084,660 -76223,CC1CCN(CCNC(=S)Nc2ccc(Cl)cc2)CC1,0,0.5006125,3543 -76237,COC(=O)COc1ccc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC,0,0.19512218,14378 -76267,CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.17533934,15821 -76269,CCOc1nc(NCCO)nc(Nc2ccccc2F)n1,0,0.30001697,8790 -76274,COc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.21288475,13195 -76278,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.32689068,7783 -76311,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)cc2)n1,0,0.14675413,18030 -76329,CCCCCNC(=O)C1CC(=O)OC12CCCCC2,0,0.11227455,20562 -76330,O=C(COC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.16272184,16827 -76338,CCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1,0,0.37935993,6177 -76350,C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1,0,0.07738376,22523 -76351,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.22896987,12226 -76385,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2csnn2)cc1,0,0.12395389,19691 -76407,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.5907573,2218 -76408,CC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.58599806,2272 -76411,S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.4801313,3878 -76422,Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.62143636,1839 -76455,CCCCC(CC)C(=O)Nc1ccc(C)c(O)c1,0,0.119789384,20033 -76472,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.18687041,14990 -76501,CC1CCC(N(CCCN)Cc2ccco2)CC1C,0,0.41323143,5298 -76504,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccnc1,0,0.092149995,21799 -76506,Cc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1,0,0.51170176,3360 -76510,CCCCNC(=O)N1CCN(c2ccccc2OC)CC1,0,0.18018381,15460 -76551,CC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1,0,0.33483437,7524 -76556,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.48601055,3775 -76557,COc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1,0,0.14035577,18505 -76563,COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1,0,0.58068633,2345 -76564,O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccnc1,0,0.2012573,13967 -76569,Cc1nn(-c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.31542805,8202 -76591,CCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.45296025,4423 -76629,Cc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.18501216,15127 -76637,COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1,0,0.8162835,355 -76650,O=[N+]([O-])c1ccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)cc1,0,0.41298667,5305 -76652,Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl,0,0.2260245,12392 -76655,CCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16530421,16624 -76658,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.77800024,547 -76659,CC(C)OC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.39749587,5722 -76701,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21,0,0.322231,7943 -76710,COc1ccc(CNC(=O)COC(=O)c2ccco2)cc1,0,0.16113661,16941 -76711,COc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.08638331,22120 -76725,CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)OC)N(CC(=O)OC)C2=S)cc1,0,0.5269102,3136 -76733,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1,0,0.30287123,8671 -76741,CCc1ccc(N2CC(C(=O)OC)CC2=O)cc1,0,0.13890938,18603 -76784,O=C(O)CCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.06889429,22790 -76791,CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.46212527,4226 -76832,Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4ccco4)c3nc12,0,0.9470933,16 -76838,COc1ccc(CNC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.37169832,6398 -76845,NS(=O)(=O)c1ccc(NC(=S)NCc2cccs2)cc1,0,0.23828429,11689 -76846,N#Cc1ccccc1COc1ccc(/C=C/C(=O)O)cc1,0,0.35055834,7032 -76861,CC(C)(C)NC(=O)Nc1ccc(Br)cc1,0,0.2193158,12809 -76863,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2C)cc1,0,0.2778601,9743 -76865,COc1cccc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1,0,0.15546481,17379 -76871,COc1ccc(C(=O)NCc2ccncc2)cc1OC,0,0.108451195,20821 -76879,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.5707961,2472 -76912,Cc1ccc(Cl)cc1N1CCN(CC(O)COC(C)C)CC1,0,0.33567762,7502 -76913,CC(=O)Nc1ccc2nc(NC(=O)C(Cl)(Cl)Cl)sc2c1,0,0.47986722,3885 -76919,COc1ccc(CSCC(=O)NCCC(C)C)cc1,0,0.14085265,18468 -76929,C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1,0,0.4827144,3827 -76941,COc1ccc(NC(=S)NCc2cccnc2)c(OC)c1,0,0.17546366,15814 -76995,C/C(CC(C)(C)c1ccccc1)=N\NS(=O)(=O)c1ccccc1,0,0.30454317,8618 -77009,Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O,0,0.07202034,22699 -77016,CC(=O)c1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1,0,0.1925515,14567 -77021,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1Cl,0,0.22383754,12535 -77033,CCOCCCNS(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1,0,0.22166282,12667 -77044,Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C,0,0.5449708,2850 -77062,C=CCNC(=O)Nc1cc(Cl)ccc1OC,0,0.17662483,15717 -77063,COc1ccc(NC(=O)NCc2ccco2)c(OC)c1,0,0.1460186,18080 -77079,CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1C,0,0.6422288,1592 -77127,CN1CCC(NC(=S)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.21886142,12836 -77135,Cc1ccc(S(=O)(=O)n2nc(C)cc2N)cc1,0,0.19186494,14610 -77157,CCC(NC(=O)NC1CCCCC1)c1ccccc1,0,0.21080907,13318 -77172,Nc1ccccc1SCC(=O)Nc1nccs1,0,0.17160882,16114 -77175,S=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.49113226,3687 -77193,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.5611111,2603 -77198,C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cccc(N)c1,0,0.5314694,3063 -77207,CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccc(S(N)(=O)=O)cc1,0,0.40726823,5461 -77219,CC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.31249312,8294 -77248,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.45445734,4387 -77249,Cc1nc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.14197195,18392 -77261,CCOc1cc(/C=C/C(=O)O)ccc1OCCO,0,0.18464702,15154 -77264,Fc1ccccc1-c1n[nH]c(=S)n1CC1CCCO1,0,0.16729692,16458 -77276,CCC(C)c1ccc(NC(=S)NC(C)C2CCCO2)cc1,0,0.263669,10391 -77298,N=C(c1cccc([N+](=O)[O-])c1)N1CCCCC1,0,0.17910138,15551 -77320,Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)O)c1,0,0.121148035,19932 -77321,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.16833891,16359 -77333,CCOCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.13545138,18856 -77355,COCC1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.15297621,17574 -77358,CCC(COC)NCc1cn(-c2ccc(OC)cc2)nc1-c1cccc(F)c1,0,0.6547381,1481 -77374,CCOC(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1,0,0.40834954,5429 -77403,Cc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.4291822,4926 -77414,CCOCC(=O)N(CC)Cc1ccccc1,0,0.14053713,18488 -77415,CN(C)c1cccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.15400787,17480 -77421,CCN1CC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O,0,0.48346516,3815 -77526,COP(=O)(OC)C(Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1,0,0.64568096,1564 -77532,CCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.37768972,6226 -77533,C/C(=C\c1ccccc1)CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.38396868,6045 -77537,COc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O,0,0.1566087,17289 -77587,CC(C)NC(=O)CN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.19625723,14306 -77594,Cc1ccc(CN2CCN(Cc3cn(C(C)C)c4ccccc34)CC2CCO)o1,0,0.53525007,3001 -77611,CC(=O)c1cc(CN2CCN(C(C)C)C(CCO)C2)cs1,0,0.21374223,13144 -77669,O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1,0,0.09683356,21526 -77676,Oc1ccccc1C1=NCCNC(C(F)(F)F)=C1,0,0.3788766,6192 -77686,COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc1ccc(O)cc1,0,0.6252839,1789 -77699,CCCNC(=O)c1ccc(CN2CCOCC2)cc1,0,0.20032462,14026 -77717,COCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.088512704,22004 -77730,Cc1nc2cc(NS(=O)(=O)c3ccccc3F)ccc2s1,0,0.1581838,17165 -77748,COc1ccc2cc(Br)ccc2c1CC(=O)NC(C)C,0,0.3703371,6443 -77777,CC#CC(=O)N1CCC(CCc2ccccc2)(C(=O)OCC)CC1,0,0.23584445,11829 -77812,CCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1C,0,0.3357258,7499 -77849,CCOC(=O)c1[nH]ncc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.16289233,16814 -77850,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.23122178,12090 -77866,COCC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1,0,0.68891233,1205 -77892,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccc(C)cc3n2)c1OC,0,0.083931,22241 -77896,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1,0,0.13974898,18546 -77912,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c(C)c1,0,0.37017754,6445 -77915,Cc1[nH]c2c(C)cccc2c1CN1CCC(CO)(Cc2ccccc2)CC1,0,0.6948194,1150 -77923,CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cn1,0,0.24171475,11474 -77981,Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.4753533,3971 -78013,Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCC(C)C)C(CCO)C1,0,0.34271768,7279 -78066,COc1ccc(C(=O)C2CCCN(C(=O)Cn3nc(C)cc3C)C2)cc1F,0,0.11601853,20327 -78091,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccon2)CC1,0,0.19922748,14103 -78123,O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2F)on1,0,0.5702228,2482 -78148,CC(C)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.2410872,11513 -78160,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCCC1CCO,0,0.05663191,23070 -78195,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC(O)CO)CC1,0,0.18782759,14923 -78200,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cscn2)CC1,0,0.15257004,17600 -78238,CCOC(=O)c1[nH]ncc1CN1CCC(Cc2cccc(OC)c2)(C(=O)OCC)CC1,0,0.19119552,14664 -78244,Cn1cc(CCC(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.092805095,21763 -78248,CSc1ncc(CN2CCCC(C(=O)c3ccccc3SC)C2)cn1,0,0.259329,10580 -78255,Cc1ccc(-n2cc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.752718,727 -78275,CCN(CCn1cccn1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.123586096,19724 -78298,OCCC1CN(CCCc2ccccc2)CCN1Cc1ccccc1,0,0.45400196,4399 -78310,Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3F)no2)CC1,0,0.29893735,8849 -78329,Cc1nn(C)c(Cl)c1CN1CCN(CC(C)C)C(CCO)C1,0,0.23712757,11753 -78355,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)CC1,0,0.12979774,19257 -78383,CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)cc1,0,0.42966345,4910 -78441,COC(=O)c1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.19800226,14176 -78447,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccon2)CC1,0,0.26180905,10467 -78452,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CCSC)CC2,0,0.09449212,21671 -78495,CCOc1ccc(CN2CCN(Cc3cccn3-c3nccs3)CC2CCO)cc1,0,0.36323074,6662 -78518,CCc1ccc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)cc1,0,0.38890234,5911 -78528,Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1,0,0.1236829,19715 -78589,OCC1(CCc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1,0,0.43458778,4800 -78605,CSc1ccccc1C(=O)C1CCCN(C(=O)NC(C)C)C1,0,0.14471509,18192 -78610,CCn1nc(C)c(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c1C,0,0.39801782,5707 -78646,CCn1ccnc1CN1CCN(CC=C(C)C)C(CCO)C1,0,0.21738827,12944 -78674,CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)CN3CCCC3=O)C2)cc1,0,0.12521872,19597 -78676,COc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(C)c1C,0,0.5495773,2779 -78680,Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.43254668,4850 -78721,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.29738426,8904 -78777,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnn(CC)c2)CC1,0,0.22502592,12464 -78816,CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.102423206,21157 -78822,CC(=O)c1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)cs1,0,0.29034814,9201 -78834,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccco2)C1,0,0.11149495,20617 -78842,COc1ccccc1C(=O)C1CCCN(C(=O)CCc2ccccn2)C1,0,0.078738295,22465 -78918,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1,0,0.050002676,23150 -78921,COc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc(OC)c1OC,1,0.57738626,2389 -78923,CC(=O)c1cccc(CN2CCC(CO)(CCCc3ccccc3)CC2)c1,0,0.35901386,6794 -78930,COc1ccc(C(=O)C2CCCN(C(=O)C3CCOCC3)C2)c(C)c1,0,0.11116756,20633 -78933,Cc1ccc(CN2CCN(C3CCOCC3)CC2CCO)cc1,0,0.2576146,10666 -78945,CC(=O)c1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cs1,0,0.26291692,10421 -78956,CC(COc1ccccc1)N1CCC(CO)(Cc2ccccc2)CC1,0,0.48174497,3843 -79072,COc1ccccc1C(=O)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1,0,0.56039757,2614 -79146,COc1ccc(C(=O)N2CCN(Cc3cn[nH]c3-c3ccc(OC)cc3F)CC2)cc1,0,0.52937394,3094 -79218,O=C(NCc1c(F)cccc1F)c1cc(COc2c(F)cccc2F)on1,0,0.30071127,8758 -79223,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2cccn2)c1OC,0,0.052529674,23119 -79239,CCn1ccnc1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.19123018,14660 -79260,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.4095009,5394 -79264,Cc1ccc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1,0,0.54526985,2847 -79274,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)CCc2ccccn2)C1,0,0.06820632,22799 -79278,Cc1ccc(C)c(-n2cc(CN3CCNC(=O)CC3)c(-c3ccccc3)n2)c1,0,0.46818364,4103 -79285,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,0,0.104396574,21048 -79292,OCC1(CCc2ccccc2)CCN(Cc2c(F)ccc(F)c2F)CC1,0,0.3223714,7935 -79307,Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3cccc(C)c3)n2)cc1,0,0.378014,6220 -79318,Cc1nn(C)cc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.22811054,12263 -79349,COc1ccc(CCc2nnc(CCC(=O)NCCc3ncccc3C)o2)cc1,0,0.09978965,21344 -79385,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1,0,0.06350811,22912 -79400,CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO,0,0.25028673,11037 -79420,COc1cccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)c1,0,0.28029397,9622 -79441,CC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.22914384,12216 -79504,CC(C)=CCN1CCN(Cc2c(C)nn(C)c2Cl)CC1CCO,0,0.21185845,13258 -79522,COc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1C,0,0.39487964,5782 -79532,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)cc1C,0,0.32333907,7898 -79540,COc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,0,0.21223786,13238 -79591,CC(=O)Nc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1,0,0.5655154,2542 -79599,COCCCNc1nc2nonc2nc1NCCSC,0,0.25998905,10547 -79624,COCCCC1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.17098811,16162 -79693,COc1cc(OC)cc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)c1,0,0.5707281,2474 -79723,OCCC1CN(Cc2cccs2)CCN1Cc1ccccc1,0,0.37510312,6305 -79734,Cc1noc(C)c1CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.09100766,21868 -79774,O=C(CCC1CCCN(C(=O)CCC(F)(F)F)C1)NCc1ccc(F)c(F)c1,0,0.06304048,22919 -79784,OCCC1CN(Cc2ccon2)CCN1Cc1ccccc1,0,0.25543308,10788 -79802,CCN(CC)CC(=O)N1CCCC(C(=O)c2ccccc2OC)C1,0,0.09745657,21477 -79816,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.18691167,14986 -79821,Cc1ncc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)s1,0,0.27684677,9791 -79827,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccn1,0,0.33981654,7369 -79902,COc1ccc(CNCc2c(C(=O)N(C)C)nc3ccc(Cl)cn23)c(OC)c1,0,0.6301464,1732 -79921,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.14708501,18004 -79942,CC(=O)c1cccc(NC(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.20036577,14024 -79967,COP(=O)(NS(=O)(=O)c1ccccc1)OC,0,0.17948797,15514 -79985,COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.43633562,4759 -80016,O=c1[nH]c(SCCOc2ccccc2F)nc2ccccc12,0,0.6229444,1820 -80019,COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,0,0.17899773,15561 -80043,COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)NCC(=O)O)cc1,0,0.20493877,13726 -80044,Cc1ccc(S(=O)(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.21718039,12958 -80066,COc1ccc(Cc2c(O)nc(SCC(=O)NC(C)(C)C)[nH]c2=O)cc1,0,0.31584907,8185 -80069,COc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.48881358,3727 -80072,Cc1cc(C)n(-c2cccc(C(=O)O)c2)n1,0,0.12965307,19269 -80084,O=c1c(C=NCCCO)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1,0,0.57539177,2410 -80089,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1,0,0.49599028,3609 -80172,COc1ccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)cc1,0,0.1786363,15587 -80185,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15622936,17309 -80186,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.3114987,8339 -80190,CCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.10661445,20939 -80191,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C)n1,0,0.13469853,18905 -80232,CCOC(=O)Cc1c(C)nc(SC)[nH]c1=O,0,0.12634362,19513 -80235,CNC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.099816985,21343 -80247,COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.16576838,16585 -80253,CC(C)NC(=O)CC(=O)N/N=C/c1c(F)cccc1Cl,0,0.19718939,14234 -80255,CCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C,0,0.4936412,3640 -80258,O=C(Cc1ccc(F)cc1)NC1CCSC1=O,0,0.14087178,18467 -80262,CCC1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.5148729,3305 -80267,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.14188902,18397 -80285,CC(=O)Nc1nc(N(C)C)nc(N(C)C)n1,0,0.18578896,15074 -80286,NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.34713387,7144 -80293,CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.2979268,8886 -80307,Fc1ccc(-c2nnc(SCc3cccnc3)o2)cc1,0,0.17138958,16134 -80333,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.34302452,7265 -80340,Nc1ccc(N2CCCCC2)c(Cl)c1,0,0.39719766,5725 -80350,CNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.28232583,9531 -80365,Cc1cc2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12,0,0.0968338,21525 -80391,O=Cc1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.5449173,2852 -80392,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3,0,0.55137116,2752 -80413,CC(C)CC(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.12767768,19415 -80418,O=C(O)CCC(=O)NC(c1ccccc1)c1ccccc1,0,0.15137844,17694 -80426,CC1CCCC(C)N1C(=O)Cn1cc(C#N)c2ccccc21,0,0.18159847,15349 -80427,CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)O)cc1,0,0.21162857,13271 -80433,CNC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C,0,0.5508311,2760 -80454,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.22063115,12735 -80492,CC(C)n1c(NCCO)nc2ccccc21,0,0.23115644,12095 -80505,COc1cc(NC(=O)Cc2cccs2)c(C(=O)O)cc1OC,0,0.10534665,20997 -80518,COP(=O)(OC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.34425268,7221 -80536,CS(=O)(=O)NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.18945031,14803 -80560,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1,0,0.10059297,21289 -80563,Cc1cc(C)n(CC(C)C(=O)O)n1,0,0.14548439,18132 -80589,O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1,0,0.32657868,7788 -80608,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1,0,0.19684912,14263 -80640,COc1cc(-c2nc3cccc(C)n3c2NCC2CCCO2)ccc1O,0,0.802254,423 -80641,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccs1,0,0.2819428,9542 -80650,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc(F)cc1,0,0.22053303,12743 -80675,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc2ccccc2c1,0,0.47024867,4066 -80690,CCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1,0,0.52698785,3134 -80703,O=C(Nc1ccccc1O)c1csc2c1CCCC2,0,0.4109068,5356 -80711,COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.13201126,19101 -80715,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.23041368,12151 -80716,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1,1,0.5509682,2757 -80726,CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O,1,0.73273206,871 -80740,CCn1c(SCC(=O)O)nc2ccccc21,0,0.15133476,17699 -80743,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1,0,0.18606089,15056 -80758,CC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O,0,0.25042075,11031 -80761,CSc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,0,0.4817753,3842 -80780,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccccc2)cc1,0,0.107906245,20858 -80806,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.093895935,21704 -80811,Cc1cc(SC(C)C(=O)O)nc2ccccc12,0,0.26876223,10133 -80817,CCCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O,0,0.7617367,658 -80821,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.07917892,22444 -80831,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC,0,0.53460056,3006 -80838,CC(C)CN(CC(C)C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,0,0.26965645,10092 -80848,CCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1,0,0.3643659,6619 -80860,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cccc(O)c1,0,0.11892764,20108 -80866,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.1499479,17796 -80888,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.1301431,19236 -80905,COc1cc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)ccc1O,0,0.606964,2033 -80908,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.7274092,920 -80910,COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.18122266,15384 -80925,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.124288075,19666 -80938,Cc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.05453009,23099 -80958,O=C(O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.11948766,20061 -80964,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(C)c(C)c2)n1,0,0.31023526,8398 -80977,O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.6296506,1738 -80980,CC(C)C1Nc2ccc(C(=O)O)cc2C2C=CCC21,0,0.20300256,13842 -80982,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.36632523,6555 -80983,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccco1,0,0.34919524,7063 -80985,CC(=O)O/C(=C\c1cn(C(C)=O)c2ccccc12)C(=O)O,0,0.19285616,14544 -80992,CCOC(=O)N1CCN(C(=O)C(C)N(c2ccccc2)S(C)(=O)=O)CC1,0,0.15545943,17380 -80999,CCN(CC)S(=O)(=O)c1ccc(N)cc1,0,0.25398183,10849 -81004,COc1ccc(Cl)cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.14293854,18330 -81012,CC1=NC(=O)C(N=Nc2ccccc2C(=O)O)N1c1ccccc1,0,0.16047734,16988 -81019,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1,0,0.1312683,19153 -81022,CCn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.34825793,7103 -81047,CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.1259767,19536 -81067,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1C,0,0.11625179,20311 -81084,CC(C)(C)C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.1792679,15536 -81096,Cn1nc(C(C)(C)C)cc1C(=O)O,0,0.094530866,21670 -81097,CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.16430244,16701 -81110,CCOC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.10767269,20872 -81128,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1,0,0.1197109,20039 -81143,Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.5532542,2713 -81162,O=C(NCc1cccnc1)c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.507915,3417 -81171,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.15875523,17125 -81172,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Cl)cc1,0,0.15294704,17576 -81173,CN(C)C(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl,0,0.21649563,13000 -81179,Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.63671917,1645 -81182,Cn1cnc([N+](=O)[O-])c1SCC(O)CCl,0,0.50748676,3423 -81198,O=C(O)CCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.2708936,10042 -81226,CCOC(=O)Cn1cnc2sc(C(=O)OC)c(C)c2c1=O,0,0.1880855,14899 -81248,NC(=O)C1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1,0,0.2625799,10433 -81258,Cc1cc(C)nc(N(C#N)Cc2ccccc2C)n1,0,0.4313129,4868 -81284,C=CCOCCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCOCC=C)C(=O)C2C31,0,0.54299617,2884 -81298,CCCCCCCCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.15600614,17329 -81308,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1,0,0.27163285,10014 -81314,O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)nc1,0,0.39875653,5694 -81317,CNCCCNC(=O)c1ccc(/C=N/O)nc1,0,0.19792336,14182 -81320,CN(C)CCOC(=O)c1sc2ccccc2c1Cl,0,0.32062247,8014 -81322,Cc1occc1C(=O)N/N=C/C=C/c1ccccc1,0,0.45589796,4360 -81346,O=C(c1ccco1)N1CCc2ccccc21,0,0.25833225,10628 -81360,CCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,1,0.37279838,6363 -81372,Cc1sc2nc(SCC(N)=O)n(-c3ccccc3)c(=O)c2c1C,0,0.36705378,6531 -81376,Cc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1,0,0.3135702,8252 -81400,COc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.29819298,8878 -81425,CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.21519718,13058 -81428,COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1,0,0.36368725,6643 -81431,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl,0,0.810497,380 -81442,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1,0,0.8276381,312 -81464,CCN(/C=N/S(=O)(=O)c1ccc(Cl)cc1)CC,0,0.37750337,6236 -81475,O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)no2)c1,0,0.42941797,4919 -81482,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)c1ccccc1F,0,0.27362275,9940 -81488,Cn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1,0,0.06540887,22867 -81502,C/C(=N\NC(=O)COc1ccc(C)cc1Br)c1cc([N+](=O)[O-])cs1,1,0.30527443,8585 -81524,Cc1ccc(CC(=O)NC2CCSC2=O)cc1,0,0.14988033,17801 -81544,CC(NC(=O)C(=O)NCC1CCCO1)c1ccccc1,0,0.116096586,20322 -81553,COc1ccccc1NC(=O)C(=O)N1CCCC1,0,0.1172166,20245 -81560,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1,0,0.24672969,11217 -81575,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1,0,0.19172058,14625 -81581,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1F,0,0.11293647,20521 -81593,COc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.10761877,20874 -81600,O=C(NCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.32011062,8029 -81603,CCOc1ccccc1NC(=O)Nc1ccc(Br)cn1,0,0.2971409,8921 -81610,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc(F)c(Cl)c2)c1,0,0.18705142,14973 -81639,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1,0,0.16646218,16525 -81641,Cc1nn(CC(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-],0,0.07058923,22741 -81655,CCOC(=O)c1ccc2nc(C)c(CC)c(Cl)c2c1,0,0.52092224,3219 -81679,Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)N3C)c1,0,0.4541121,4396 -81686,CC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1,0,0.18028325,15449 -81706,CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.3017911,8709 -81729,Cc1cc(=O)n2cccc(O)c2n1,0,0.23410532,11923 -81731,Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1,0,0.64754266,1547 -81771,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5047332,3457 -81823,CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.3083775,8476 -81841,COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.70122904,1090 -81847,Oc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.15344997,17525 -81850,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccccc1,0,0.487521,3748 -81853,COc1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1,0,0.3806973,6138 -81859,CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.3604556,6733 -81884,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.44769886,4524 -81892,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1,0,0.38278714,6079 -81894,NC(=O)c1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1,0,0.27750823,9764 -81907,COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1,0,0.53205955,3050 -81911,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1,0,0.5692938,2499 -81917,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)o1,0,0.17839697,15602 -81922,Nc1ccc(NC(=O)NC2CCCCC2)cc1,0,0.21832916,12881 -81928,CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.12657557,19497 -81933,CCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.40787444,5442 -81937,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.5467677,2822 -81945,CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O,0,0.06357961,22909 -81976,CCN(CC)C(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.08370607,22250 -82002,O=C(O)CSc1nc2ccccc2s1,0,0.19867454,14135 -82065,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C,0,0.6588529,1450 -82075,COc1ccc2c(c1OC)C(=O)N(c1ccccc1)C2=O,0,0.4547265,4382 -82078,CCCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.33745348,7439 -82081,CC(C)C(C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O,0,0.14726698,17987 -82097,CCCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1,0,0.11123904,20627 -82098,COc1ccc(NC2=C(C(C)=O)C(c3ccc(OC)cc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.39595908,5758 -82107,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21,0,0.5221271,3203 -82130,CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12,0,0.28129005,9569 -82143,CC1CCCN(c2ccc(N)cc2C(N)=O)C1,0,0.24041654,11553 -82156,CC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.65711623,1464 -82159,COc1c(S(=O)(=O)Nc2cccnc2)ccc(Cl)c1Cl,0,0.43398863,4818 -82163,O=C(Cc1ccc(F)cc1)NCc1cccnc1,0,0.19108133,14670 -82164,Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.14530392,18153 -82168,Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccc(F)cc1,0,0.44821954,4510 -82172,COCCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18847716,14865 -82204,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccco2)C1=O,0,0.6193717,1880 -82209,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.19259018,14561 -82220,Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C,0,0.21233082,13232 -82240,CCOc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1,0,0.6759301,1316 -82246,CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O,0,0.5092369,3387 -82264,Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(C)c1,0,0.21744597,12940 -82273,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1,1,0.8789006,132 -82298,N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)c1ccccc1,0,0.77552277,567 -82318,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2)cc1,0,0.19937858,14094 -82325,CC(C)CNC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.1170593,20257 -82339,O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,0,0.4755822,3965 -82375,COc1ccccc1N1CCN(C(=O)CN2C(=O)C3CCCCC3C2=O)CC1,0,0.06800567,22806 -82376,CCOC(=O)N1CCN(C(=O)c2ccc(OC)cc2)CC1,0,0.14575295,18108 -82407,O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15544531,17384 -82417,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1,0,0.14128177,18445 -82425,COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O,0,0.5499389,2773 -82436,CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Cl)nn1,0,0.19083071,14689 -82442,CCc1nnc(NC(=O)CN2CCN(c3ccccc3F)CC2)s1,0,0.15769875,17208 -82452,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,0,0.14165063,18420 -82454,NNC(=O)CCc1nc2ccc(O)cc2[nH]1,0,0.2735463,9946 -82455,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1,0,0.20856339,13478 -82459,O=C(NCc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12,0,0.18906304,14823 -82461,CCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1C(C)C,0,0.11974958,20035 -82465,O=C(O)CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.084925346,22201 -82501,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.44646326,4550 -82515,COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.19321136,14523 -82516,CCc1c(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]c1=O,0,0.31235054,8301 -82543,COc1ccc(N)cc1-n1c(C)ccc1C,0,0.40082246,5630 -82552,O=Cc1cn(CC(O)CN2CCCCC2)c2ccccc12,0,0.38240293,6090 -82563,Cn1c(SCC(=O)Nc2nc(C(C)(C)C)cs2)nnc1C1CC1,1,0.22610514,12385 -82568,CN1CCN(c2ccc(Cl)cc2N)CC1,0,0.31604952,8177 -82581,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1,0,0.30081996,8755 -82599,COC(=O)CSc1[nH]c2ccc(Br)cc2c1[N+](=O)[O-],1,0.40707353,5462 -82602,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccccc2C)c1,0,0.14604537,18077 -82612,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccc(C)cc4)CC3=O)CC2)cc1,0,0.3621091,6691 -82618,COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.22621423,12377 -82670,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.3934647,5818 -82674,N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1,1,0.6340176,1677 -82697,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.19996291,14056 -82698,CCC(=O)Nc1nc(-c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cs1,0,0.26058277,10518 -82703,C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1O,0,0.6679616,1379 -82704,O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.13099235,19176 -82713,CC1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1,0,0.47420356,3992 -82730,NC(=O)c1ccsc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.1880703,14902 -82742,CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.22502717,12463 -82747,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.12284265,19783 -82765,O=Cc1cn[nH]c1-c1ccccc1,0,0.28063437,9598 -82792,COc1ccc2cc(S(=O)(=O)n3cnc(C)c3)ccc2c1,0,0.37583235,6283 -82796,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O,0,0.19140744,14644 -82807,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.19596517,14319 -82818,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.095065795,21637 -82819,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2nsc(Cl)c2Cl)c1C,0,0.33309907,7592 -82839,O=C(O)C1CC=CCC1C(=O)NC1CCCCC1,0,0.13812445,18670 -82861,Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.13404626,18959 -82874,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.22808975,12265 -82893,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2)n1,0,0.2919317,9129 -82902,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1,0,0.13796744,18679 -82908,COc1cccc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.10378926,21087 -82916,CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.6322036,1699 -82917,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.40585637,5491 -82921,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F,0,0.14172336,18414 -82930,CCN(CC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.121637546,19894 -82938,CCC(C(=O)NCc1cccnc1)c1ccccc1,0,0.17316717,15976 -82939,CCOC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21,0,0.17253143,16032 -82948,CC(=O)NC1=NN(C(C)=O)C(C)(CC(=O)OC(C)(C)C)S1,0,0.11425944,20434 -82956,COc1cc(C(=O)Nc2cc(C)cc(C)c2)c(-n2cnnn2)cc1OC,0,0.53705436,2971 -82969,OC1(c2ccccc2F)CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.4285032,4945 -82988,CCOC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1,0,0.16697901,16485 -83004,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.2873491,9320 -83010,Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.29216188,9118 -83019,Cc1ccc(OCC(O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.16145243,16917 -83029,COc1ccc2c(c1)nc(SCC(O)c1ccccc1)n2C,0,0.5106224,3374 -83039,c1ccc(C2NCCc3ccccc32)cc1,0,0.3354345,7507 -83040,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1,0,0.56204146,2592 -83041,COc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.103513576,21094 -83046,N#CCSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.66918564,1370 -83047,CCOc1ccccc1-n1nnnc1SCC(=O)NCc1ccco1,0,0.2248277,12475 -83048,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1,0,0.050484482,23143 -83068,CCCCCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.40260652,5580 -83093,Cc1cc(NC(=O)CCSc2ccccc2)no1,0,0.18513468,15121 -83095,CCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1,0,0.09162454,21831 -83131,CC(C)COCC(O)CC(Cc1ccccc1)C(=O)NN,0,0.1942803,14441 -83134,CCN(CC)c1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.48438978,3807 -83141,CCCCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.52396053,3176 -83144,COc1cc(OC)c(OC)cc1CNCCSc1nnnn1C,0,0.2564365,10731 -83149,COc1ccccc1Cc1nc(-c2ccncc2)no1,0,0.25895974,10603 -83161,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1,0,0.14549747,18130 -83169,Cn1c(=O)c2c(nc(NCCOc3ccc(F)cc3)n2C)n(C)c1=O,0,0.27329805,9954 -83182,CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl,0,0.47682703,3944 -83188,C#CCNC(=O)c1cc2sccc2n1C,0,0.20765625,13558 -83195,COc1ccc2c3c([nH]c2c1)C1(NCC3)C(=O)Nc2ccccc21,0,0.7104766,1020 -83196,COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1,0,0.45778444,4313 -83212,C=CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C,0,0.40695786,5466 -83214,CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.30708176,8507 -83228,Cc1ccccc1OCCCC(=O)Nc1nncs1,0,0.12716703,19453 -83234,Nc1ccn(Cc2cccc(F)c2)n1,0,0.17622098,15756 -83242,COc1ccccc1C1C(C#N)=C(N)Oc2c1oc(CO)cc2=O,0,0.5988879,2127 -83251,CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.62122214,1846 -83256,Fc1ccc(-c2ncc3ccccn23)cc1,0,0.39472565,5787 -83261,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.1971975,14233 -83271,O=C(CSC1=NCCS1)Nc1ccc(F)cc1,0,0.2327856,12005 -83279,Cc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.15764049,17213 -83281,CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.18122673,15382 -83299,CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc(C#N)cc1,0,0.18451412,15161 -83308,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1,0,0.18533023,15106 -83347,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1,0,0.7353114,852 -83386,O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1F,0,0.12150438,19905 -83397,COCCCNC(=S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1,0,0.35737026,6832 -83411,Cn1c(SCC2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1,0,0.1480736,17927 -83426,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1,0,0.76699966,617 -83431,CC(C)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1,0,0.13924311,18574 -83436,Cn1c(SCc2ccccn2)nnc1-c1ccccc1,0,0.16604367,16561 -83454,Nc1ccc2oc(C3CCCCC3)nc2c1,0,0.35411867,6925 -83491,COc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)cc1OC,0,0.5155159,3296 -83501,Cc1ccc2c(c1)N/C(=C(/C(Sc1ccccc1)=C(Cl)Cl)[N+](=O)[O-])N2,0,0.7943221,464 -83510,COc1ccc(CN(CCCl)CCCl)cc1Cl,0,0.45861343,4299 -83529,COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1,0,0.5603912,2615 -83531,O=C(c1cccc(Cl)c1)N1CCn2c1nc1ccccc12,0,0.40906286,5406 -83537,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.2422489,11451 -83540,COc1ccc(CCn2c(C)nc3ccccc3c2=O)cc1OC,0,0.29978287,8801 -83564,Cc1occc1C(=O)N/N=C/c1ccc(Br)s1,0,0.49946544,3564 -83566,O=[N+]([O-])c1ccc(Cl)cc1N1CCOCC1,0,0.36975828,6454 -83571,COC(=O)NC(NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl,0,0.38108972,6125 -83582,CCCC/C(=N/O)c1c(C)[nH]c2ccccc12,0,0.40757948,5451 -83587,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1,0,0.20496187,13724 -83622,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1,0,0.28702292,9332 -83625,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1,0,0.20204563,13917 -83670,O=C(N/N=C1/SCC(=O)N1Cc1ccco1)c1ccccc1F,0,0.19767188,14203 -83674,COc1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1,0,0.59016913,2225 -83676,Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C,0,0.6336518,1682 -83693,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,0,0.4276677,4966 -83694,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C,0,0.34874848,7079 -83698,Cc1cc(C)n(CC(O)COc2ccccc2C)n1,0,0.15796804,17186 -83704,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1,0,0.6883791,1213 -83705,O=C(N/N=C\c1ccc(Br)o1)C1COc2ccccc2O1,0,0.59755677,2141 -83736,CCN(CC)C(=S)NC(=O)c1cccnc1,0,0.114107996,20442 -83757,COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1,0,0.2031678,13830 -83766,COC(=O)CNC(=O)C(CCSC)NC(C)=O,0,0.13775471,18691 -83770,COc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-],0,0.39856777,5699 -83772,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.37010318,6448 -83776,CC(C)(C)NC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1414793,18430 -83788,COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCCC3)c(=O)oc12,0,0.21748458,12936 -83789,O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.1593751,17075 -83802,CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O,0,0.7823323,533 -83810,CCn1nnc(-c2ccc(N)cc2)n1,0,0.18895125,14834 -83819,O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.09261214,21775 -83846,COC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.34700227,7148 -83865,CCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12,0,0.4226962,5092 -83875,COc1ccc(Br)cc1CSC(=N)N,0,0.31562892,8193 -83883,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12,0,0.35465345,6910 -83898,CC1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.6259849,1776 -83907,COC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.121765904,19885 -83932,COc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1,0,0.39921504,5680 -83936,Clc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.2711185,10029 -83958,CC(C)NCC(O)COC1C2CC3CC(C2)CC1C3,0,0.32188448,7959 -83996,CC(C)CC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1,0,0.28316015,9500 -84001,CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.31678006,8159 -84017,CCOC(=O)c1c(N)sc(C(=O)OC)c1C,0,0.2328875,11993 -84037,Cc1ccc(CNC(=O)CSCc2ccccc2)cc1,0,0.25399324,10847 -84078,NCCCNC(=O)c1ccc(/C=N/O)nc1,0,0.15900783,17103 -84087,CCn1c(NN=O)nc2ccccc21,0,0.2114552,13285 -84094,Cc1c(C(=O)N2CCC(C)CC2)cccc1[N+](=O)[O-],0,0.105637595,20978 -84102,Cc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.35764557,6826 -84141,CCc1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1,0,0.23220803,12033 -84146,O=[N+]([O-])c1cccc2c(Cl)ccnc12,0,0.47530356,3975 -84164,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.36166155,6702 -84177,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N)cc1,0,0.13161889,19125 -84190,CCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2OC)CC1,0,0.17663053,15716 -84194,COc1ccc(N2CC(C(=O)N/N=C/c3ccc(C)cc3)CC2=O)cc1,1,0.36312193,6666 -84198,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCOCC3)o2)c1,0,0.19800432,14175 -84210,COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.2172745,12949 -84220,CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.65569466,1474 -84227,CCCN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.2065919,13623 -84232,Nc1ccc(Br)c2cccnc12,0,0.47341576,4009 -84239,O=C(COc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.16825414,16370 -84243,Cc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1,0,0.30686298,8517 -84250,CC(=O)c1ccc(OCC(C)Oc2ccc(C#N)cc2)cc1,0,0.3066697,8524 -84268,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.15454505,17439 -84280,COc1ccc([N+](=O)[O-])cc1-n1cnnn1,0,0.22532047,12445 -84304,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1[N+](=O)[O-],0,0.2623117,10443 -84310,Cc1ccccc1-c1nnc(SCC#N)o1,0,0.1877301,14930 -84317,CCCC12CN3CCN(C1)CC(CCC)(C3)C2=O,0,0.19692647,14257 -84355,CC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31,0,0.39451542,5795 -84356,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)C,0,0.13636313,18783 -84378,S=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.37612665,6269 -84391,COc1ccc(OCC(=O)Nc2nccs2)cc1,0,0.12545192,19577 -84412,CCOc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.16296636,16809 -84428,CC(c1ccccc1)C1CC(=O)N(Cc2ccccc2)C1=O,0,0.23313165,11971 -84447,CC1=CC(C)(C)N(C(=O)CCl)c2ccccc21,0,0.8137405,369 -84458,COc1ccccc1Nc1ccncc1[N+](=O)[O-],0,0.28102443,9580 -84467,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccco1,0,0.19512147,14379 -84491,CCOC(=O)C(C)(C)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.20188968,13927 -84514,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccco2)c1,0,0.39469835,5788 -84518,CCOC(=O)C(=O)Nc1ccccc1C(=O)OC,0,0.19115461,14667 -84545,CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O,0,0.54631364,2836 -84553,Cc1ccc(-n2nnnc2SCC(=O)NC(C(=O)O)(c2ccccc2)c2ccccc2)cc1C,0,0.42929438,4922 -84561,O=C(NCc1cccs1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.12524423,19595 -84578,Cc1ccc(Nc2ncnc(N)n2)cc1,0,0.24407007,11351 -84587,CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.31479228,8223 -84621,COc1cccc(NC(=O)N2CCC(n3nnc4ccccc43)CC2)c1,0,0.1446555,18196 -84625,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1,0,0.07073985,22734 -84631,COc1cc(S(=O)(=O)Nc2ccncc2)ccc1F,0,0.1530029,17569 -84647,CCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.2814753,9559 -84652,CN(C)CC#CCOC(c1ccccc1)c1ccccc1,0,0.32195756,7952 -84655,O=C(CCN1CCN(CCO)CC1)Nc1ccc(Br)cc1,0,0.3044709,8620 -84664,Cc1ccc(CC2CC(=O)N(c3nc(C)cc(C)n3)C2=O)cc1,0,0.25244218,10939 -84699,Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.25957823,10565 -84716,COc1cccc(C(=O)N2CCOCC2)c1OC,0,0.09755691,21470 -84723,CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1,0,0.15915012,17093 -84735,Cc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1,0,0.28460306,9433 -84791,Cc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c(C)c1,0,0.19531964,14368 -84801,CCCOc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.22974904,12192 -84819,Cc1cccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)c1,0,0.23878911,11651 -84825,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1C,0,0.1250792,19609 -84837,COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.8297424,301 -84838,CCCn1c(=O)c(C(=O)N/N=C/c2ccccc2F)c(O)c2ccccc21,0,0.6038198,2068 -84854,COC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C,0,0.7072468,1049 -84858,O=C(CSc1ncnc2nc[nH]c12)Nc1ccc(Br)cc1Cl,0,0.49078736,3695 -84861,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.4461809,4555 -84880,CSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1,1,0.33452973,7542 -84882,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.28616345,9368 -84912,COC(=O)c1ccc(NC(=O)CCN2C(=O)CSC2=O)cc1,0,0.11762117,20212 -84927,COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1,0,0.27477172,9879 -84929,CC(=O)N1N=C(c2ccc(C)o2)CC1c1cccc(F)c1,0,0.29662585,8937 -84943,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24896161,11109 -84950,Cc1ccc(NC(=O)c2ncn[nH]2)cc1,0,0.14644252,18048 -84951,O=C(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.17335513,15963 -84958,COc1cc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC,0,0.23576443,11836 -84969,Cc1nnc(N(C)C(=O)c2cnccn2)s1,0,0.23757479,11724 -84983,NC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,0,0.08729614,22073 -85015,COc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1OC,0,0.47337392,4010 -85040,CCCCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.21007156,13363 -85058,COc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OC,0,0.38112533,6123 -85066,CCC1(C)Cc2ccccc2C(=S)N1,0,0.27679455,9794 -85081,CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O,0,0.118498415,20140 -85089,CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1,0,0.41867903,5181 -85092,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.32214993,7947 -85151,O=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-],0,0.1253638,19586 -85164,CCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.25675687,10714 -85178,CCCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.23020189,12159 -85198,Cc1nc2ccccc2n1CCc1ccccc1,0,0.31068996,8372 -85200,ClCCN1C2=NCCCN2c2ccccc21,0,0.35896075,6797 -85213,CC(C)OC(=O)NCCOC(=O)Nc1ccc(Cl)cc1,0,0.23559636,11844 -85226,COc1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1,0,0.7708424,589 -85229,CC1=NNC(=O)C1CC(=O)N/N=C(/C)c1cccc([N+](=O)[O-])c1,0,0.14500025,18175 -85241,CCN(CC)CC#CCC(OC)(c1ccccc1)c1ccccc1,0,0.43403095,4816 -85302,COc1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc(OC)c1OC,0,0.5460761,2838 -85311,O=C(/C=C/c1ccco1)NCc1ccc(F)cc1,0,0.15899457,17105 -85348,Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1CCN(c2ccccn2)CC1,0,0.122410364,19828 -85361,COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1,0,0.19473706,14412 -85365,CC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2,0,0.6602533,1433 -85374,CCc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.37408358,6332 -85417,CC(C)CCNc1c(-c2cccs2)nc2ccccn12,0,0.4617847,4233 -85429,CCOc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1,0,0.37946132,6176 -85431,CCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(C)cc12,0,0.67088556,1355 -85444,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1)C2,0,0.25818017,10635 -85465,CCC(C)C(=O)Nc1nccs1,0,0.14146814,18431 -85502,OCCN(CCO)c1nc2ccccc2[nH]1,0,0.21653609,12996 -85503,CCOCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.16611041,16555 -85547,COC(=O)c1ccccc1NC(=O)CSc1nc2cccnc2n1C,0,0.20727372,13585 -85566,CCN(CC)C(=O)C(C)N(C#N)c1nc(Cl)nc(N(C)C)n1,0,0.14324145,18308 -85581,CCN(CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2,0,0.57484,2421 -85598,CC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,0,0.20956402,13408 -85604,CC(NC(=O)c1ccccc1F)c1ccccc1,0,0.22271408,12605 -85607,Cc1ccc[n+](CC(=O)Nc2nc3ccccc3s2)c1,0,0.2973319,8906 -85608,COc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,0,0.40271565,5578 -85617,COCCNC(=O)COC(=O)C1=Cc2ccccc2OC1,0,0.10437008,21052 -85618,COc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1,1,0.68044364,1271 -85648,COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)n2C)cc1,0,0.048951775,23164 -85652,C/C(Cn1nnc2ccccc21)=N\OC(=O)c1cc(F)c(F)cc1Cl,0,0.24997005,11055 -85653,CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.5790886,2368 -85656,Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1C,0,0.13219409,19087 -85661,COc1ccc(NC(=O)N2CCC(n3cnc4ccccc43)CC2)cc1,0,0.2525029,10935 -85726,Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)s1,0,0.20711608,13596 -85747,COc1cc(-n2nnnc2SC)c(OC)cc1Cl,0,0.36610168,6564 -85773,CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(CC)CC1,0,0.12454275,19651 -85795,CC(=O)c1cn(CCCOc2ccccc2)c2ccccc12,0,0.40129787,5616 -85799,COCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.253319,10883 -85803,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccccn1,0,0.21033052,13351 -85806,COc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c(OC)c1,0,0.49944913,3565 -85810,CC(C)c1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.20978752,13391 -85812,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2CC)s1,0,0.24158023,11483 -85836,O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.6335026,1684 -85840,COCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1,0,0.20243368,13885 -85845,c1ccc(NCc2ccccn2)cc1,0,0.23401614,11929 -85859,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C,0,0.09241811,21784 -85863,Cc1cccc(/N=C2/NC(=O)C(Cc3ccccc3)S2)n1,0,0.44267613,4624 -85873,CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.26554283,10292 -85886,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.14372689,18265 -85888,Cc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.47129628,4047 -85894,CCCCCCCCNc1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.5967827,2150 -85895,CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.2839482,9468 -85900,COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1OC,0,0.31660306,8166 -85926,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CC)C2=O)cc1,0,0.1940712,14460 -85931,CC(=O)OCCCCCCCCCCC[N+]1(C)CCCCC1,0,0.21241397,13224 -85935,COC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.5018561,3524 -85936,COc1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1,0,0.34366354,7239 -85950,Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1,0,0.5314647,3064 -85965,Cc1ccccc1Nc1nc(N)c2ccccc2n1,0,0.5916134,2211 -85969,O=[N+]([O-])c1ccccc1CNC1CCCCCC1,0,0.28414565,9462 -85976,CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.17019896,16215 -85983,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1,0,0.122840516,19784 -85989,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.18992528,14756 -85990,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCN1CCOCC1,0,0.37989685,6164 -85994,Cc1ccc(N2C(=O)C3C(C2=O)N2CCCN2C3c2ccccc2)cc1C,0,0.36532593,6591 -86016,COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2OC)n1C,0,0.14688797,18017 -86021,Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1,0,0.24150112,11490 -86028,CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.24982849,11059 -86042,COCCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.13637903,18781 -86046,Nc1ccc(NC(=O)c2cccs2)cc1,0,0.28220335,9535 -86055,COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1OC,0,0.66985923,1363 -86077,CCOC(=O)c1cnc2c(-c3ccccc3OC)c(C)nn2c1C,0,0.5198093,3244 -86086,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,0,0.19361436,14500 -86097,CCN(CC)C(=O)CSc1ncnc2sc(C)c(C)c12,0,0.12981829,19254 -86111,COc1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccco2)cc1,0,0.13224362,19084 -86113,NC(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.12208227,19855 -86161,O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)cc1,0,0.30034578,8777 -86170,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)nc1C,0,0.25616655,10749 -86176,Nc1cc(-c2ccc(Br)cc2)nn1Cc1ccccc1,0,0.58137167,2337 -86179,CC(=O)Nc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1,0,0.12905139,19310 -86223,CC(=O)Nc1c(NC(C)(C)C)c2ccccc2oc1=O,0,0.39143133,5861 -86231,C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1,0,0.3138821,8245 -86237,C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)C(=O)N1CCCCC1,0,0.18647717,15030 -86247,COc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.34648252,7166 -86267,COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1,0,0.1330187,19035 -86306,CCCn1c(=O)c(C(=O)NCC2CCCO2)c(O)c2ccccc21,0,0.28964013,9235 -86313,COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)c([N+](=O)[O-])c1,0,0.16874841,16326 -86321,Cc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1,0,0.47535425,3970 -86332,CC(C)(C)OC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CCC1,0,0.20635882,13639 -86366,Cc1ccc(NC(=O)c2ccccc2Cl)cc1-n1cnnn1,0,0.42892903,4933 -86379,O=[N+]([O-])c1cc(Cl)ccc1N1CCCC1,0,0.32735008,7771 -86384,CC(=O)c1cccc(Nc2ccc(-c3ccccc3F)nn2)c1,0,0.37655023,6259 -86408,CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC,0,0.23296946,11985 -86410,CC(C)CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.14883459,17873 -86411,COc1ccc(CCN2C(=O)CC(C(N)=O)SC2=Nc2ccc(F)cc2)cc1OC,0,0.2803405,9617 -86415,CCc1[nH]nc2c1C(c1ccc(C)o1)C(C#N)=C(N)O2,0,0.43526712,4784 -86419,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.27895215,9697 -86421,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,0,0.14664811,18037 -86423,O=C1CC(Cc2ccccc2)C(=O)N1c1ncccn1,0,0.17593873,15781 -86425,CCn1c(CNc2ccc(F)cc2)nnc1SCC#N,0,0.1856639,15083 -86429,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc1,0,0.2873624,9319 -86431,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.17567499,15803 -86467,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2cccs2)CC1,0,0.11029252,20696 -86472,CC[n+]1c(C)sc2cc(OC)ccc21,0,0.22961447,12197 -86498,CC(C)NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.22126564,12693 -86504,Cc1ccc(-c2cn3cccnc3n2)cc1,0,0.2661711,10267 -86509,O=C(NCCCO)C(=O)NCc1ccncc1,0,0.119581394,20055 -86516,COc1ccc(CCCc2n[nH]c(=S)o2)cc1C,0,0.25896522,10602 -86532,O=C(Nc1ccccc1)Nc1ccncc1,0,0.19830084,14161 -86558,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(Cl)cc2)NC(=O)N1,0,0.26666415,10242 -86564,O=Cc1ccccc1-n1cccn1,0,0.275085,9866 -86571,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.247071,11205 -86581,CCOc1cc(CNc2nn[nH]n2)ccc1OCC(=O)NC(C)(C)C,0,0.13618773,18794 -86591,O=Cc1ccc(-n2cccn2)cc1,0,0.2464521,11234 -86603,Cc1c(F)cccc1NC(=O)CCCCCC1NC(=O)NC1C,0,0.13897529,18594 -86604,C=CCn1c(C(C)C)nc2ccccc21,0,0.2828689,9511 -86611,Nc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.87921697,131 -86635,Cc1cccnc1NC(=O)Nc1ccccc1,0,0.22344679,12565 -86644,CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1,0,0.3708926,6426 -86658,Cc1cc(C)c2nc(NCCCNC(=S)NCCCN(C)C)c(C#N)cc2c1,1,0.790895,484 -86661,CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.12415922,19674 -86667,OCCCc1nc2ccccc2[nH]1,0,0.23871334,11660 -86696,CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3,0,0.6645647,1402 -86710,Fc1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1,1,0.9122135,59 -86725,O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.18072174,15421 -86742,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C,0,0.112925336,20522 -86753,CCCc1ncc(C(O)c2ccccc2OC)n1C,0,0.23163486,12069 -86761,CC(C)c1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1,1,0.67699826,1306 -86764,O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Cl)c1,1,0.2183991,12870 -86765,Cc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.12925181,19299 -86801,CCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.14541689,18140 -86804,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.17899193,15562 -86807,Cc1ccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)cc1,0,0.029815942,23284 -86824,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1cccc(C)c1,0,0.4265927,4993 -86835,C=CCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2CCC(C)C)CC1,0,0.0931265,21750 -86838,CN(C)c1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.12555799,19568 -86858,CCc1ccc2nc(N=C(N)N)nc(C)c2c1,0,0.4165507,5232 -86865,CCOC(=O)CCC(NC(=O)c1ccccc1C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.1928998,14540 -86903,CCCC(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.17647088,15734 -86906,Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C,0,0.48191047,3839 -86916,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1,0,0.18882854,14841 -86919,Cc1nnc(SC(C)C(=O)Nc2nccs2)s1,0,0.16887434,16316 -86920,O=C(COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.33520642,7513 -86933,CCCNC(=O)C(=O)NCC1CCCN1CC,0,0.1439418,18248 -86944,O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1,1,0.31585374,8184 -86954,COc1nsnc1N1CCOCC1,0,0.17628673,15750 -86959,O=Cc1cccc(Oc2ncccn2)c1,0,0.27901298,9691 -87002,Cc1nc(-c2ccccn2)sc1C(=O)O,0,0.1624274,16844 -87009,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.18252397,15299 -87013,Cc1ccccc1OCCCCn1c(CO)nc2ccccc21,0,0.45685038,4334 -87054,CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)nc1C,0,0.68201494,1259 -87071,COc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)cc1,0,0.1396045,18554 -87093,COC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.2465277,11229 -87096,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1,0,0.2196022,12787 -87114,COc1ccccc1N1CCN(C2CC(=O)N(C)C2=O)CC1,0,0.1636793,16751 -87186,COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC,0,0.22173503,12660 -87209,Cc1nc2ccc([N+](=O)[O-])cc2s1,0,0.14117543,18453 -87221,C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O,0,0.6259361,1777 -87248,COc1ccc(-c2nc(C)sc2CC(=O)O)cc1OC,0,0.37272498,6364 -87255,CCOC(=O)CNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.38208628,6098 -87296,CN(C)c1nc(NC(C)(C)C)nc(SCC(=O)Nc2ccccc2)n1,0,0.32885993,7721 -87310,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)c1,0,0.3471579,7143 -87319,CC(=O)c1ccc(Cc2ccc(C(C)=O)cc2)cc1,0,0.28346556,9488 -87322,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC,0,0.09272873,21767 -87371,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccccc1,0,0.24203356,11461 -87373,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c2c1,0,0.31961668,8047 -87378,O=C(NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl,0,0.16810896,16383 -87399,CNC(=S)N1CCC(NC(=O)C(Cc2ccc(F)cc2)NC(C)=O)CC1,0,0.0732879,22660 -87434,COc1ccc([N+](=O)[O-])cc1NCc1ccco1,0,0.3119599,8318 -87444,CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S,0,0.58211863,2329 -87445,CCn1c(SCC(N)=O)nnc1-c1ccc2c(c1)OCO2,0,0.08452627,22213 -87453,CC(=O)N(C1=NCCCS1)c1ccc(Cl)cc1,0,0.2464288,11235 -87465,CCc1c(C)nc(N)nc1Cl,0,0.25976256,10561 -87471,CC(C)(CO)NC12CC3CC(CC(C3)C1)C2,0,0.4141267,5280 -87493,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)c1C)NC(=O)CO2,0,0.3716269,6400 -87527,COC(=O)c1cc(C(=O)N2CCOCC2)cc([N+](=O)[O-])c1,0,0.083268784,22276 -87539,Cc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.30153853,8721 -87554,CCSc1ccccc1C(=O)N=C1NC(=O)CC2C(=O)NCCN12,0,0.20072672,14001 -87559,CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.43029457,4896 -87568,CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1/C=N/NC(N)=O,0,0.59792405,2136 -87571,Cc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1,0,0.23177694,12059 -87576,CC(Cc1c[nH]c2ccccc12)NC(N)=O,0,0.1586358,17141 -87580,CCN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.25399765,10846 -87592,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccccc1Cl,0,0.13057283,19212 -87598,CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C1CCCO1,0,0.5049849,3456 -87602,Cc1cccc(OCC(=O)NNC(=O)c2cccs2)c1,0,0.14414787,18235 -87605,CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,0,0.10748053,20885 -87607,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1,0,0.17200218,16079 -87630,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)c(C)c1,0,0.40991786,5380 -87631,CC(CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2,0,0.33280662,7608 -87647,CC(C)(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,0,0.25471136,10817 -87663,CC(C)(C(=O)O)n1cncn1,0,0.15923657,17086 -87667,COc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,0,0.23780663,11708 -87668,N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,1,0.3361922,7481 -87672,Cc1cc(C)c(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c(C)c1,0,0.25872162,10612 -87676,Cc1nnc(SCC(=O)NNC(=O)c2ccco2)n1-c1cccc(Cl)c1,0,0.12158838,19900 -87684,O=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,0,0.8410209,266 -87693,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccco1,0,0.19443275,14434 -87699,CCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.21162596,13272 -87705,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(OC)cc1,0,0.34437796,7217 -87708,C/C(=N\NC(=O)CCc1ccccc1)c1ccc(Br)cc1,0,0.28089392,9584 -87711,COc1ccccc1OP(C)(=O)Nc1ccccc1Br,0,0.38986093,5891 -87717,Cc1cccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1,0,0.21824877,12886 -87728,COc1ccc(CCn2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC,0,0.23916055,11633 -87731,Cc1cc(C)nc(SCCC(=O)Nc2ccc(F)cc2)n1,0,0.21904059,12822 -87747,CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.49794024,3589 -87749,S=c1[nH]nc(COc2ccccc2)n1-c1ccccc1,0,0.31545302,8200 -87756,CCNc1nc(SCC(=O)OC)nc(N(C)C)n1,0,0.20851424,13480 -87782,COCC(=O)NNC(=O)c1ccc(OC)cc1,0,0.0653702,22869 -87820,COCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1854466,15099 -87825,COc1ccccc1C(=O)NNC(=O)c1ccncc1,0,0.08927451,21969 -87832,O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])cc1,0,0.19222149,14589 -87846,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(F)cc1,0,0.6347124,1666 -87862,Fc1ccc(NC(=S)Nc2nccs2)cc1,0,0.2580547,10641 -87869,COC(=O)/C=C1\SC(=NC(=O)c2ccc(C)cc2)NC1=O,0,0.39989856,5656 -87878,N#CCN1CCCC(C(N)=O)C1,0,0.19634259,14294 -87888,N=C1/C(=C/c2cccn2Cc2ccc(F)cc2)C(=O)N=C2SC=CN12,1,0.8483968,229 -87917,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)C)cc1,0,0.40890774,5412 -87937,CC1=C(C(=O)OCC(C)C)C(c2ccc(Br)s2)NC(=O)N1,0,0.32670635,7786 -87949,C=CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)ccc2ccccc21,0,0.76646835,624 -87952,Cc1ccc(C(=O)c2cccc(N)c2)cc1C,0,0.47548833,3966 -87953,CN1CCN(CCCNC(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.27785134,9746 -87960,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1F,0,0.1468235,18024 -87961,COc1ccccc1Nc1c2c(nc3ccc(N)cc13)CCCC2,0,0.80149096,426 -88039,COC(=O)c1cn(NC(=O)Cc2ccccc2Br)c(=O)c2ccccc12,0,0.28228107,9532 -88066,O=C(NN1CCOCC1)c1cc(-c2ccc(Br)s2)nc2ccccc12,0,0.7948233,461 -88075,Nc1ccc2nc3c(c(Cl)c2c1)CCCC3,1,0.593457,2193 -88110,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2C)cc1OC,0,0.22254917,12613 -88137,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12,1,0.8460107,239 -88139,CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12,0,0.32508856,7830 -88145,CC(C)(C)OC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.17297864,15989 -88146,CC(=O)Cc1nsc(Nc2ccc(F)cc2)n1,0,0.2920674,9120 -88180,CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1,0,0.39821562,5703 -88182,CC(=O)Cc1nsc(Nc2cccc(C)c2)n1,0,0.29509932,9013 -88188,CCN(CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.10770949,20868 -88196,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(C)cc1,0,0.15971361,17047 -88202,CCOC(=O)c1ccc(-n2c(CN3CCC(O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.24560729,11283 -88277,CN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,0,0.2704952,10060 -88299,Cc1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1,0,0.5092018,3389 -88304,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,0,0.15863669,17140 -88345,Cc1ccnc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.3290042,7717 -88357,C#CCOC(=O)C[N+](C)(C)CC#Cc1ccccc1,0,0.31992054,8038 -88375,CCCCC(CC)CNC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.13462743,18914 -88381,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.6131685,1943 -88392,CC1CN(c2cc([N+](=O)[O-])ccc2Cl)CC(C)N1,0,0.25803417,10645 -88393,CCOC(=O)NCCOC(=O)Nc1ccc(Cl)cc1,0,0.25296837,10901 -88405,CCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.18524086,15113 -88407,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1,0,0.41563967,5250 -88413,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2ccco2)cc1,0,0.24284999,11419 -88417,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)c(F)c1,0,0.12544255,19578 -88424,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.19126238,14658 -88448,Cc1cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)ccc1Cl,0,0.32713032,7776 -88456,COC(=O)c1cn(NC(=O)Cc2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.17317484,15975 -88475,COC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OC)c1ccccc1)c1ccccc1,0,0.24211918,11455 -88479,CCCc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.16682489,16498 -88484,COc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1,0,0.39791882,5710 -88488,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1,0,0.13089342,19183 -88496,CCCN1C(=O)c2ccccc2NC1c1ccc(C)cc1,0,0.25530946,10791 -88523,Cc1ccccc1C1=N/C(=C/c2cccs2)C(=O)O1,0,0.6781934,1292 -88544,COc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1,0,0.6274982,1758 -88585,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1,0,0.28590444,9386 -88596,CC(C)CNC(=O)C(=O)NCc1ccccn1,0,0.116861194,20269 -88615,CC(C)(C)OC(=O)N/N=C\c1cccnc1,0,0.22533247,12444 -88624,c1ccc(CSC2=NCCS2)cc1,0,0.26642925,10255 -88630,Clc1ccccc1-c1ncnc2ccc(Br)cc12,0,0.74851537,754 -88651,Cc1cc(CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c2ccccc2n1,0,0.41736326,5217 -88661,Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1,0,0.15093525,17729 -88669,COC(=O)N/N=C\c1cc2c(cc1Br)OCO2,0,0.47419897,3995 -88673,CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1ccco1,1,0.6753781,1327 -88674,N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1,0,0.19175185,14623 -88678,N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1,0,0.13865225,18624 -88692,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1cc(F)ccc1F,0,0.12881735,19337 -88710,OCCOCCOc1ccccc1OCCOCCO,0,0.23945351,11611 -88715,COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12,0,0.7968505,451 -88730,Cn1ccc(=S)c2ccccc21,0,0.17651254,15730 -88741,COCC(=O)N(c1ccccc1)C(C)C(=O)OC,0,0.12685153,19474 -88743,CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C,0,0.5014798,3533 -88768,CCSc1nnc2nc3[nH]c4c(C)cccc4c3nn12,0,0.25929543,10582 -88784,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.15432699,17458 -88791,Cc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1,0,0.43800735,4726 -88797,CCc1ccc(CC(=S)N2CCOCC2)cc1,0,0.15850894,17149 -88814,CCCCOC(=O)Nc1nnc(C(C)C)s1,0,0.15015365,17775 -88827,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O,0,0.42182273,5121 -88849,CCOC(=O)Cc1cnc(N)s1,0,0.19151959,14640 -88860,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1OC,0,0.44384572,4605 -88878,Clc1nssc1=Nc1ccccc1,0,0.3744472,6325 -88891,CC1CCN(CCC(=O)NN)CC1,0,0.14714362,18000 -88900,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.20529358,13709 -88904,CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1,0,0.4932349,3648 -88907,COc1ccccc1N/N=C(\C#N)C(=N)N1CCOCC1,0,0.084339604,22225 -88915,COc1ccccc1C(=O)NNC(=O)C(=O)NC(C)(C)C,0,0.11722926,20241 -88922,CN(C)c1ccc(NC(=O)C(=O)NCCOc2ccccc2)cc1,0,0.20284513,13855 -88978,COc1ccccc1NC(=S)N1CCCc2ccccc21,0,0.34959182,7053 -88991,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24491522,11318 -89011,CC(C)(C)C(O)CN1CCCC1,0,0.1910329,14674 -89045,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1,0,0.59166455,2210 -89054,CCN(CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1,0,0.24906619,11104 -89065,CCOc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.35991693,6758 -89078,COc1cccc(C(=O)N2CCOCC2)c1,0,0.09974132,21349 -89096,CCCOC(=O)CCCCCCCCC(O)CN1CCCCC1,0,0.24565177,11279 -89150,CCC(C)NC(=O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.065346345,22870 -89181,CN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.19820507,14166 -89188,CCOc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1,0,0.47314802,4014 -89192,CCCCN(C(=S)Nc1cccc(SC)c1)C1CCN(C(C)=O)CC1,0,0.0697494,22770 -89196,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cc(C)ccc3C)oc12,0,0.611919,1962 -89199,COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.25749192,10674 -89202,COc1cc(Cl)ccc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.043005016,23225 -89208,COCCCNC(=O)c1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12,0,0.5878109,2254 -89212,COc1cccc(-n2ccnc2SCC(=O)Nc2ccccc2F)c1,0,0.12966017,19268 -89268,Cc1cc(Cl)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,1,0.62759405,1757 -89280,O=C(CN1C2=NCCCN2c2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.3491529,7065 -89293,COc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.11929933,20076 -89316,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.25910878,10597 -89322,CCOc1ccc(/C=N/n2c(C)nnc2C)cc1OC,0,0.33060604,7671 -89355,Cc1ccc(/C=N\NC(=O)Cc2cccn2C)o1,0,0.25925013,10586 -89358,O=C(C[n+]1ccccc1)N/N=C/c1ccc(F)cc1,0,0.22264947,12606 -89361,C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.15098003,17727 -89382,O=C1NCCN1Cc1ccc(Cl)cc1,0,0.22187501,12649 -89385,COC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C=O,0,0.3274412,7765 -89387,CC(C)N(C(=O)Cn1cc(SCC(=O)NCc2ccco2)c2ccccc21)C(C)C,0,0.23528102,11862 -89399,COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.22076279,12723 -89406,Cc1ccc(N2C(=O)Nc3cc(Cl)c(Cl)cc3N2O)cc1Cl,0,0.71550494,992 -89422,CCCCCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.10534367,20998 -89443,COCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2C)Sc2ccccc21,0,0.6662498,1391 -89478,CC(Nc1nc(N2CCN(CCO)CC2)nc2ccccc12)c1ccccc1,0,0.64024884,1616 -89486,COc1cc(Nc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC,0,0.75694096,690 -89494,COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1,0,0.67684126,1307 -89523,COc1cc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c2cc1OC,1,0.59397286,2180 -89538,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2[N+](=O)[O-])cc1,0,0.26980004,10085 -89549,CCN(CC)CCn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.20758541,13560 -89557,Cc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C,0,0.6474088,1548 -89597,COc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1,0,0.1967271,14273 -89610,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccc(Cl)c1,0,0.27580544,9836 -89646,COCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.13360776,18991 -89662,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1,0,0.43011418,4900 -89666,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,0,0.14794068,17938 -89681,CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1,0,0.49565265,3617 -89703,CN1C(=O)CSc2ccc(NC(=O)NCc3ccc(F)cc3)cc21,0,0.2318351,12055 -89713,COC(=O)c1cnn(-c2ccccc2)c1N,0,0.20509218,13719 -89715,COc1cc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc(OC)c1OC,0,0.6969216,1127 -89746,COc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1OC,0,0.086077176,22133 -89751,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.109277196,20763 -89769,Cc1ccc(CC(=S)N2CCOCC2)cc1,0,0.13099635,19175 -89782,COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.27654997,9808 -89785,CSc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.18642639,15033 -89795,CN(C)C(=O)C1C2NC(=S)N(c3cccc(Cl)c3)C1(C)Oc1ccc(Cl)cc12,0,0.41103557,5350 -89815,CC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2,0,0.3187039,8082 -89888,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.20003387,14052 -89918,CC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21,1,0.7597757,672 -89924,Fc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1,0,0.2733971,9949 -89940,CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.42783803,4962 -89963,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1cccs1,0,0.12233151,19836 -89993,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1OC,0,0.12795174,19395 -89996,CCOCCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.3429553,7269 -90010,CCOC(=O)c1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.15750952,17219 -90026,CC1CCC(C(C)C)C(=O)/C1=C\c1ccc(NC(=O)CCC(=O)O)cc1,0,0.34051245,7342 -90029,COC(=O)c1ccccc1NC(=S)N1CCC(N2CCCCC2)CC1,0,0.13163899,19122 -90037,CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)cc1,0,0.36360055,6644 -90077,Cc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1F,0,0.20092213,13986 -90099,COC(=O)c1sccc1NC(=S)N1C(C)CCCC1C,0,0.242979,11411 -90106,O=C(NCc1ccccc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1,0,0.3723832,6375 -90144,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(NC(C)=O)c2)cc1,0,0.27755672,9761 -90163,Clc1ccc(-c2ccn[nH]2)cc1,0,0.24192967,11463 -90169,COc1cc(/C=N/Nc2ccccn2)cc(OC)c1O,0,0.566542,2530 -90210,O=C(NNC(=O)c1ccccc1O)c1ccco1,0,0.1799376,15483 -90217,COc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1,0,0.22098681,12709 -90221,CCCCN(CC)CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.07218775,22691 -90229,CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2ccccc23)cc1,0,0.636591,1647 -90264,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1C,0,0.29189527,9130 -90284,CCOc1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.51913476,3255 -90302,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2)cc1,0,0.35986745,6761 -90313,COCCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.07185051,22704 -90341,CCc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.6119818,1960 -90357,Cc1sc2ncn(CC(=O)NCCCOC(C)C)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1,0,0.06685918,22832 -90383,COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(OC)c1,0,0.2381457,11695 -90390,COc1ccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc1OC,0,0.2024809,13880 -90402,O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl,0,0.40283018,5573 -90415,Cc1cccc(C)c1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.36768988,6515 -90418,COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.32838777,7739 -90455,Cc1ccc(-n2ncc(C(=O)Nc3ccc(Cl)cc3)c2C2CCNCC2)cc1C,0,0.7342716,858 -90474,Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C)C)nc2n1,0,0.17131415,16142 -90489,COc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.17884715,15574 -90508,CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S,0,0.289716,9226 -90517,COc1ccc(C(=O)NCC(=O)N/N=C/C=C/c2ccccc2)cc1OC,0,0.24326,11395 -90520,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.21574384,13036 -90522,Clc1ccc(/C=N/Nc2ccccn2)cc1,0,0.3687404,6483 -90543,O=C(CF)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.3531334,6957 -90546,COc1cc(/C=C/C(=O)O)ccc1S(=O)(=O)N1CCCc2ccccc21,0,0.23730321,11745 -90549,C/C(=C\c1ccccc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.5794188,2362 -90568,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.18348394,15234 -90594,CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.08679207,22095 -90599,CCCCCCCCS(=O)CCC(=O)O,0,0.109203264,20773 -90607,Nc1ncnc2c1ncn2Cc1ccccc1,0,0.35626587,6866 -90628,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.18612592,15052 -90654,Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.09847294,21417 -90669,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1Cl,0,0.3359895,7488 -90670,CCOC(=O)c1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.23626615,11804 -90695,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1Cl,0,0.07944238,22431 -90742,COc1ccc(CC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1,0,0.10166195,21214 -90749,C=CCN(c1ccccc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.17597997,15780 -90767,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.16136765,16924 -90771,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1,0,0.11311453,20511 -90779,COc1cccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)c1OC,0,0.38453656,6032 -90782,COc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1,0,0.5205054,3227 -90796,CC(=O)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1,1,0.6473211,1552 -90800,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2F)oc1C,0,0.56799924,2519 -90813,Nc1[nH]ncc1-c1ccc(F)cc1,0,0.29950482,8819 -90816,CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.21666297,12988 -90827,COc1ccc(CCNC(=O)CSc2ccc(-c3cccs3)nn2)cc1OC,0,0.16569076,16589 -90834,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1CC,0,0.2788013,9705 -90838,COc1ccc(Nc2n[nH]c(N)c2C(N)=O)cc1,0,0.21899283,12826 -90844,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.23706184,11756 -90845,COc1ccc(OC)c(S(=O)(=O)NCCC(C)C)c1,0,0.17188022,16085 -90846,CC1=C(C#N)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.46884236,4087 -90848,O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)cc1,0,0.57287955,2445 -90865,CCOC(=O)C1CCCN(c2c(NCCC(C)C)c(=O)c2=O)C1,0,0.12244281,19826 -90880,O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)NCC1CCCO1,0,0.10704053,20911 -90883,CCCCNC(=O)c1cc(C)no1,0,0.14184101,18401 -90932,COC(=O)c1sccc1NC(=O)/C=C/C(=O)O,0,0.2489421,11111 -90967,COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O,0,0.63667035,1646 -90981,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.16105416,16946 -90986,COc1ccc(S(=O)(=O)c2nnn(-c3cccc(Cl)c3)c2N)cc1,0,0.35137662,7006 -90997,COc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.16216923,16863 -91002,CC1CC(C)CN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)C1,0,0.15596487,17335 -91011,Cc1c2cnn(CC(=O)Nc3c(F)c(F)cc(F)c3F)c(=O)c2c(C)n1Cc1ccccc1F,0,0.17067063,16189 -91018,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.13591053,18813 -91052,O=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.17926717,15537 -91058,CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-],0,0.44677785,4541 -91075,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)C1,0,0.42830122,4952 -91077,Cc1ccc(C)c(NC(=S)N(CCN(C)C)C(C)c2ccccn2)c1,0,0.22198577,12644 -91085,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21,0,0.47728404,3935 -91087,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.11867068,20133 -91100,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.0898764,21928 -91104,Cc1ccc(CCN2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.15646741,17295 -91117,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccccc2Cl)cc1OC,0,0.18714492,14960 -91132,O=C(O)CCCCCN=Cc1c(O)c2ccccc2oc1=O,0,0.2923831,9101 -91136,CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(C(=O)O)c1,0,0.13309295,19028 -91141,COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F,0,0.36446112,6617 -91161,CC1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1,0,0.43895438,4711 -91171,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.100931875,21274 -91187,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.079798795,22419 -91214,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.09108536,21862 -91240,CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)cc1,1,0.75290304,723 -91242,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=N)N21,1,0.8916142,96 -91251,CC(=O)Nc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,1,0.16306739,16797 -91269,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(NC(C)=O)cc1,0,0.13215123,19091 -91273,CCNc1ncnc2c1cnn2C,0,0.2094835,13419 -91304,O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(F)c1,0,0.3581539,6817 -91320,Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1,1,0.82291055,326 -91324,Fc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.21833517,12878 -91353,CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(C)c1,0,0.42222324,5103 -91358,COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1,0,0.26429284,10355 -91380,CCOC(=O)C1CCN(c2nc(-c3ccc(C)cc3)nc3ccccc23)CC1,0,0.5539205,2700 -91381,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,1,0.27734363,9772 -91385,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.16020952,17007 -91389,NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.22769228,12286 -91392,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)c1C,0,0.13115856,19160 -91450,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc12,0,0.7651061,633 -91464,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,0,0.31571254,8189 -91485,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c1C,0,0.25987926,10555 -91489,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1441105,18238 -91491,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,0,0.281085,9578 -91498,Cn1c(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2n(C)c1=O,0,0.107183024,20902 -91531,CCCCC(C(=O)OCC)C(N)Cc1ccc(F)cc1,0,0.265559,10290 -91544,COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1O,0,0.46466932,4177 -91597,Cc1nc(/C=C\C(=O)O)c2cc(C)oc2n1,0,0.33201346,7628 -91615,COc1ccc(CCNC(=O)CC(c2ccccc2)c2cccc(C)c2O)cc1OC,0,0.25359038,10868 -91638,Cc1cc([N+](=O)[O-])nn1CCCC(=O)O,0,0.14149839,18428 -91649,CCOC(=O)c1cnc2nc(C)nn2c1N,0,0.20841134,13494 -91666,COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1,0,0.3750549,6307 -91677,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3Cl)C(=N)N21,0,0.78611046,512 -91712,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccco1,0,0.46014106,4264 -91713,NC(=S)NC(=O)/C=C/c1ccccc1,0,0.38048998,6142 -91718,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1C,0,0.15559028,17366 -91734,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1F,0,0.24298657,11410 -91738,CC1(C)CNC(=O)CC(C)(C)N1,0,0.15721785,17239 -91768,COc1ccccc1-c1cc(N)n(S(=O)(=O)c2cccc3nsnc23)n1,0,0.36264735,6677 -91793,COc1ccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)cc1,0,0.23361614,11951 -91816,COc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.16181764,16889 -91837,CSc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1,0,0.29635552,8956 -91840,CCc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.17820528,15613 -91875,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.20952016,13412 -91878,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc21,0,0.20302013,13839 -91893,CCOC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.17728631,15676 -91906,CCc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.26290774,10422 -91918,COc1ccc(N2CCC(CNC(=S)Nc3ccc(C)cc3C)C2)cc1,0,0.5650528,2553 -91931,COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2O)C1=O,0,0.6263225,1769 -91934,O=C(O)CCCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.13245566,19066 -91947,Cc1ccc(C)c(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.28646785,9353 -91949,COc1ccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)cc1,0,0.5392558,2938 -91957,Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1,0,0.46446636,4181 -91968,Cc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1C,0,0.73410404,859 -91972,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1,0,0.7751084,571 -91984,CCOC(=O)c1cccnc1SCC(=O)Nc1ccc(C)cc1,0,0.2143458,13115 -92012,Cc1cc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1,0,0.45893562,4294 -92034,COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.14118399,18451 -92044,CCN(CC)CCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.45009297,4473 -92063,Cc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1,0,0.65762025,1460 -92067,Cc1cccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.27020204,10071 -92070,CCOC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.15618622,17317 -92095,CCN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.34676844,7159 -92118,CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)s1,0,0.24262585,11431 -92134,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1c[nH]c2ccccc12,0,0.4896657,3719 -92189,CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.23751083,11729 -92198,O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O,0,0.799753,431 -92202,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.4919393,3675 -92219,CS(=O)(=O)NCCn1ccc2ccccc21,0,0.16295412,16811 -92220,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,0,0.2958685,8978 -92248,CCn1c(=NC(=O)C2COc3ccccc3O2)sc2c(OC)ccc(OC)c21,0,0.7035163,1073 -92250,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.037116602,23267 -92251,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.07952571,22428 -92257,C=CCn1c(=NC(=O)c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.46975166,4073 -92266,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.19132435,14654 -92283,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1cccc(F)c1,0,0.3719452,6392 -92287,O=C(O)c1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1,0,0.17079888,16178 -92298,COc1ccc(Cl)cc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.56574607,2539 -92306,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)o1,0,0.35248283,6977 -92319,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.13230109,19078 -92335,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1,0,0.24025922,11563 -92338,COc1ccc(OC)c2c1sc(=NC(=O)C1COc3ccccc3O1)n2C,0,0.73197544,878 -92340,O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1F,0,0.3295984,7699 -92353,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,0,0.14313903,18314 -92356,CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.5030511,3496 -92365,CCn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2ccc(C)nc21,0,0.2361545,11809 -92369,CCc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.2983085,8875 -92380,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccc(C)cc2)cc1OC,0,0.50244147,3508 -92399,CCCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.7500906,744 -92403,CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.41876405,5179 -92407,COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC,1,0.8464932,236 -92441,O=C(O)c1ccc(Br)cn1,0,0.11254341,20546 -92446,O=c1cnnc(SCc2ccc([N+](=O)[O-])cc2)[nH]1,0,0.20397748,13781 -92447,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O,0,0.19930324,14099 -92477,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccco3)nc12,0,0.51058096,3375 -92479,COc1ccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)cc1OC,0,0.18715487,14957 -92488,CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(OC)cccc2s1,0,0.6118944,1963 -92506,CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1,0,0.6477,1545 -92509,CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1,1,0.87205225,152 -92525,CCN1CCc2c(OCc3ccccc3)cccc2C1=O,0,0.4786897,3909 -92549,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2ccc(Cl)cc2s1,0,0.5031266,3490 -92552,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1,0,0.26929602,10110 -92594,Cc1ccc(SCCC(=O)Nc2cc(C)on2)cc1,0,0.22263245,12608 -92595,Clc1cccc(NCc2nnc3n2CCCCC3)c1,0,0.18438934,15172 -92606,CSc1nnc(C)c(=O)n1COC(=O)c1ccccc1,0,0.12162066,19896 -92610,CSc1nnc(C)c(=O)n1COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.25788748,10655 -92619,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(F)cc(F)cc2s1,0,0.422945,5085 -92625,COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1,0,0.5791804,2367 -92642,O=C(O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1,0,0.1092275,20769 -92657,Cc1cc(O)cc(=O)n1C,0,0.22930229,12212 -92660,Clc1ccc(CSc2ccc(-c3cccnc3)nn2)cc1,0,0.29949075,8822 -92698,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccccc1,0,0.16009788,17015 -92715,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCn1ccnc1,0,0.18473622,15148 -92726,CNC(=S)/N=C(/Nc1ccccc1)c1ccccc1,0,0.34364817,7240 -92759,O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)C1CCCO1,0,0.2530369,10894 -92783,CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1,0,0.8046224,406 -92786,CCCSc1nnc(CSc2nc(C)cc(C)n2)n1C,0,0.14327113,18305 -92788,Cc1cccc(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1C,0,0.39874706,5696 -92797,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1F,0,0.20464492,13747 -92818,O=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.16164474,16902 -92846,CCOc1ccccc1NC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.13337918,19006 -92866,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.30512697,8592 -92868,COC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.15589182,17344 -92900,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F,0,0.20406699,13773 -92915,CCSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.46625188,4150 -92949,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c1,0,0.14547338,18134 -92954,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCC1,0,0.099171594,21384 -92963,COc1cc(OC)cc(C(=O)NNC(=O)c2ccncc2)c1,0,0.101447485,21235 -92980,O=[N+]([O-])c1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1,0,0.48951322,3720 -92987,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1ccc(Br)cc1,0,0.6069358,2034 -92991,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,0,0.26613095,10270 -93053,Cc1ccccc1OCC(O)CN(CCO)Cc1ccccc1,0,0.309169,8445 -93056,CC1CCCCN1c1ncnc(N)c1[N+](=O)[O-],0,0.22020705,12760 -93058,COc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1,0,0.6652543,1394 -93080,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)o1,0,0.23003545,12172 -93095,O=C(COc1ccccc1)N1CCN=C1SCc1cccc(F)c1,0,0.19028562,14722 -93114,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.39987195,5659 -93132,CCOc1cccc2sc(N(CCCN(C)C)C(=O)Cc3ccccc3)nc12,0,0.5421043,2896 -93157,CCc1nnc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)s1,0,0.49449503,3636 -93159,COc1cccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)c1,0,0.07385432,22642 -93166,CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(OC)c2)cc1OC,0,0.29417425,9048 -93167,Fc1cccc(Cl)c1CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.32565957,7817 -93183,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1,0,0.15799412,17183 -93194,S=c1[nH]c2ccccc2[nH]1,0,0.19005126,14743 -93199,Cc1ccccc1CSc1nnc2ccc(-c3ccncc3)nn12,0,0.17187496,16087 -93205,Cc1ccccc1C(=O)Nc1nnc(-c2ccncc2)o1,0,0.149227,17851 -93217,COC(=O)C1=C(NC(=O)c2ccccc2[N+](=O)[O-])CCS1,0,0.2333249,11965 -93220,CCOc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1,0,0.6811014,1267 -93234,Fc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.13848646,18637 -93239,CCCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c(O)cc1OC,0,0.6409757,1611 -93250,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCOCC1,0,0.44995445,4476 -93258,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.31703228,8150 -93279,Cc1nnc(SCC(=O)c2ccc(Br)cc2)s1,0,0.16414297,16716 -93288,C=CC[n+]1c(C)csc1Nc1ccc(C(=O)O)cc1,0,0.2826477,9518 -93290,O=C(O)CCSCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.18483746,15140 -93323,O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc(Br)cc1,0,0.44251248,4627 -93332,Cc1cc(C)nc(SCCn2c(N3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.11893583,20107 -93346,COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1,0,0.29971164,8805 -93354,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2Cl)cc1,0,0.17424421,15894 -93361,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.15581729,17350 -93372,CCN(CC)C(=O)Nc1ccc(Br)cc1,0,0.12260497,19807 -93397,Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1C,0,0.21846879,12862 -93420,O=C(C1CCCO1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.19266677,14555 -93447,COC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.4029203,5571 -93448,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1,0,0.13049294,19217 -93450,CC(=O)COc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1,0,0.2526111,10924 -93453,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1,0,0.3263368,7797 -93454,Cc1ccc(C)c(-n2ccnc2SCC(N)=O)c1,0,0.12962936,19273 -93455,CCOc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.12034894,19996 -93457,COc1ccccc1-c1ccc(SCC(=O)N2CCOCC2)nn1,0,0.07599448,22573 -93458,CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCOCC2)s1,0,0.06307719,22918 -93467,CCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.19776867,14194 -93477,CC(C)c1ccc2nc(N)sc2c1,0,0.34309703,7263 -93489,Cc1cccn2cc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc12,0,0.22129625,12689 -93553,Clc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.56267554,2585 -93586,CN(C)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.19272476,14551 -93592,COc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC,0,0.478901,3906 -93598,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.11873485,20127 -93599,CC(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2,0,0.4753459,3973 -93631,Brc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.5330847,3033 -93634,O=C1NC(=O)c2cc(Br)cc3cccc1c23,0,0.6687594,1374 -93643,COc1ccc(-c2cn[nH]c2C)cc1OC,0,0.32908943,7714 -93653,CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl,0,0.55864567,2635 -93660,Cc1ccc(CS(=O)(=O)c2nsc(C)c2C#N)cc1,0,0.59459573,2173 -93663,COc1cccc(N2CCN(c3cnc4ccccc4n3)CC2)c1,0,0.5441717,2866 -93666,CNC(=O)CCSSCCC(=O)NC,0,0.11865099,20137 -93675,CC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15456589,17435 -93679,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O,0,0.5432973,2882 -93680,CCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.15767908,17210 -93685,O=C1CCCN1c1cc(Cl)cc(Cl)c1,0,0.24113333,11508 -93696,CSc1nc(Cl)cc(Nc2ccccc2N)n1,0,0.42422217,5057 -93715,O/N=C/c1cccnc1Sc1ccccc1,0,0.2527665,10912 -93727,COc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.30622554,8543 -93752,COc1ccc(NC(=O)N/C=C/c2ccccc2)cc1,0,0.6027361,2079 -93786,CNC(=O)CSc1cnc2ccccc2n1,0,0.15345776,17523 -93803,O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.5068043,3430 -93827,CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(Cl)c1,0,0.3182827,8098 -93837,COc1cc(CSC)nc(-c2ccccc2)n1,0,0.29036373,9198 -93852,CCOC(=O)CN=C/C(C(=O)Nc1nccs1)=C(/C)O,0,0.2050898,13720 -93880,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)[nH][nH]c1=O,0,0.54345655,2878 -93892,Nc1nc(-c2ccc(C(=O)O)cc2)cs1,0,0.16389613,16733 -93900,O=C(O)CN(c1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.34688833,7153 -93914,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1,0,0.2695362,10098 -93924,Cc1cc2c(ncn2C(C)C)c(NS(=O)(=O)c2ccc(F)cc2)c1C,0,0.42724124,4982 -93949,O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.17292276,16000 -93997,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)O,0,0.29410383,9051 -94030,O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.14184974,18398 -94041,CC(C)(C)c1ccc(CN2N=C(/C=C/c3ccccc3)CCC2=O)cc1,1,0.7066418,1053 -94057,CN(C)CCCNC(=O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.085797705,22148 -94101,Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1,0,0.17889684,15570 -94115,COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1,0,0.8499352,219 -94116,Cc1ccn2cc(-c3cccc([N+](=O)[O-])c3)nc2c1,0,0.52714014,3129 -94118,Fc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2CCN2CCOCC2)cc1,0,0.8449958,244 -94195,CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1,0,0.15267408,17592 -94200,COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1,0,0.55076057,2762 -94206,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1,0,0.19270016,14552 -94214,Cc1cccc(C(C#N)c2ccc(Cl)nn2)c1,0,0.2738153,9930 -94216,Cc1ccc(C(C#N)c2ccc(Cl)nn2)cc1,0,0.31627944,8172 -94220,CCOC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.26826102,10158 -94225,CNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14588782,18094 -94241,COc1ccc(CNCCNC(=O)c2cccs2)cc1OC,0,0.19405787,14462 -94267,COc1cnc(-c2ccccn2)nc1Oc1ccccc1,0,0.43443263,4807 -94289,CC(C)(C)NC(=S)NNC(=O)c1ccc2ncccc2c1,0,0.1390861,18586 -94294,COc1ccccc1C(=O)Nc1onc(C)c1C#N,0,0.3353682,7508 -94296,O=C1CC(C(=O)Nc2cc(Cl)ccc2Cl)n2ncnc2N1,0,0.23972183,11594 -94301,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)C(C)(C)C,0,0.30686688,8516 -94336,COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1,0,0.33994815,7364 -94367,Nc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,0,0.21299282,13189 -94396,CCOC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.2690686,10122 -94401,Cc1cc(Nc2nn(C)c(N)c2C#N)ccc1F,0,0.5075578,3421 -94479,COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1ccccc1F,0,0.53987926,2930 -94486,COc1ccc2oc(=O)c(-c3nnc(N)s3)cc2c1,0,0.47834772,3918 -94492,CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S,0,0.4023974,5587 -94495,COC(=O)c1ccc(Cn2cc(C(F)(F)F)cc([N+](=O)[O-])c2=O)cc1,0,0.3330097,7597 -94499,COc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.39284986,5830 -94529,CC(C)(C)c1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.2802321,9630 -94532,O=C(NCc1ccc(Cl)cc1)C(=O)Nc1nccs1,0,0.19408831,14458 -94537,NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.66593575,1392 -94550,COc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3)n2)cc1,1,0.7316108,879 -94551,CCOC(=O)CN1N=C(/C=C/c2ccc(C(C)C)cc2)CCC1=O,0,0.57268775,2447 -94609,CN(C)c1ccnc(-n2cccc2/C=N/O)c1C#N,0,0.4012261,5618 -94636,COc1ccc(N2CCN(c3ccc(Cl)nn3)CC2)cc1,0,0.25144485,10976 -94645,COc1ccc(-c2cn3ccccc3n2)cc1,0,0.40298662,5566 -94654,O=[N+]([O-])/C=C1/NCCN1Cc1ccc(Cl)nc1,0,0.21471567,13084 -94658,NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.26142356,10483 -94663,O=C(NNC(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1,0,0.09335653,21737 -94672,COc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC,0,0.09475399,21658 -94679,COc1ccccc1Cn1c(C)nnc1-c1cnn(C)c1N,0,0.15407051,17476 -94680,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(C)c1Cl,0,0.15551253,17372 -94682,Cc1ccc(CNC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.15589005,17345 -94701,CCOC(=O)CC(c1ccc(N)cc1)n1c(C)ccc1C,0,0.42528135,5027 -94760,COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C,0,0.29415652,9049 -94772,O=[N+]([O-])c1cccnc1NCCc1ccccc1,0,0.25272605,10915 -94786,CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1,0,0.2559145,10765 -94788,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccc(F)cc1,0,0.6889225,1204 -94797,COC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1C,0,0.17993975,15482 -94823,CCOC(=O)C(C)Sc1cnccn1,0,0.21080922,13317 -94833,COc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1,0,0.24962927,11070 -94845,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F,0,0.36651823,6549 -94856,COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N,0,0.48010695,3879 -94857,Cn1c(-c2sccc2OCc2cccc(C(F)(F)F)c2)n[nH]c1=S,0,0.46823573,4101 -94868,Fc1cccc(Cl)c1-c1nnc2ccc3ccccc3n12,0,0.56937975,2496 -94883,C=CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.22728029,12323 -94886,O=C(CC1NCCc2ccccc21)Nc1ccccc1,0,0.2260054,12396 -94891,Cn1c(CO)cnc1SCc1ccc(F)cc1,0,0.26225066,10446 -94901,Fc1ccccc1Cc1ccc(Cl)nn1,0,0.2534249,10877 -94924,CN(C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccc1,0,0.42121956,5133 -94945,O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.27909645,9684 -94951,COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1,0,0.3990561,5683 -94956,Cc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1,0,0.11373578,20465 -95010,CN(C)/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.7081849,1041 -95024,CO/N=C/Cc1c([N+](=O)[O-])c(C)nn1C,0,0.27744034,9767 -95026,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2438479,11364 -95040,COc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2C)cc1F,0,0.8470856,234 -95047,COC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1,0,0.22073212,12726 -95055,O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCOCC1,0,0.35094878,7015 -95078,CCOC(=O)CSc1ccc(C(=O)Nc2ccc(OC)cc2)cn1,0,0.24166991,11478 -95106,O=C(O)CCC(=O)/C=C/c1ccccc1,0,0.45397007,4402 -95112,O=C(OCc1cncs1)c1ccccc1Cl,0,0.26167378,10474 -95139,Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)c1cccs1,0,0.49559358,3618 -95144,Cc1nn2c(-c3ccncc3)ccnc2c1Br,0,0.29400674,9057 -95153,O=C(NCc1ccc(F)cc1)c1ccc[nH]1,0,0.16733399,16454 -95205,Cc1cnc(NC(=O)C(C)N2CCN(C)CC2)s1,0,0.22799021,12270 -95237,O=C(Nc1ccccc1)OCc1cncs1,0,0.2570515,10693 -95241,Cc1nn(C)c(Cl)c1C(N)=O,0,0.16695352,16488 -95252,Clc1ccsc1-c1ccnc(-n2cccc2)n1,0,0.3315193,7643 -95253,COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC,0,0.5897492,2232 -95283,C=CCNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.14960666,17820 -95286,Clc1cccc(Cl)c1Cn1ccc(C2CC2)n1,0,0.31674024,8162 -95309,Cc1ccc(NC(=O)Cn2nnc3ccccc32)c(C)c1,0,0.17346348,15955 -95313,C/C(Nc1ccccc1C(F)(F)F)=C1/CCOC1=O,0,0.31172603,8329 -95315,COc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CNC2=O,0,0.311284,8347 -95322,COc1cc2ncnc(NCc3ccc(C)o3)c2cc1OC,0,0.614701,1922 -95324,CNC(=O)c1cc2c(s1)-c1ccccc1CC2,0,0.5270699,3130 -95361,CC(C)C(=O)Nc1oc(-c2ccccc2)cc1C#N,0,0.34046212,7343 -95383,COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1OC,0,0.6670336,1385 -95385,Cc1ccc(C)n1-c1nccc(-c2ccco2)n1,0,0.35510427,6895 -95392,COc1ccc(-c2cn3cc(Br)cnc3n2)cc1,0,0.52409256,3174 -95408,C/C(=C\C(=O)c1ccc(Cl)s1)N(C)C,0,0.38697058,5962 -95428,O=C(Cn1cncn1)NCc1cc(F)ccc1F,0,0.12541167,19581 -95452,Cc1ccccc1Nc1nc(-c2cccnc2)nc2ccccc12,0,0.7216877,954 -95471,Cc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1,0,0.3974988,5721 -95482,Cc1ccc(NC(=O)OCc2cncs2)cc1,0,0.31358898,8251 -95483,O=C(NCc1ccccc1Cl)c1ccc[nH]1,0,0.13903494,18588 -95487,CC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1,0,0.116688274,20283 -95492,CC(Sc1cnccn1)C(=O)O,0,0.19256896,14565 -95514,COc1cccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.38170046,6111 -95515,FCCCOc1ccc(CN2CCN(c3ccccc3F)CC2)cc1,0,0.43380427,4824 -95517,CC(C)OC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C,0,0.23083888,12118 -95527,CCOc1ccc(C(=O)c2cnc3ccccc3c2N2CCN(CC)CC2)cc1,0,0.71897286,974 -95537,O=C(COc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.26787284,10178 -95547,O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.15266636,17593 -95551,Cn1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S,0,0.4016475,5606 -95570,Cc1cc(C)cc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.31060266,8377 -95591,CCOc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1,0,0.6502049,1519 -95597,CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1,0,0.7005887,1099 -95618,CN1CCN(c2ccc3nccnc3c2)CC1,0,0.25496614,10808 -95623,CC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O,0,0.26053265,10520 -95626,COC(=O)C(NS(=O)(=O)c1ccccc1Cl)c1ccccc1,0,0.22459157,12487 -95635,O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21,0,0.2846438,9431 -95647,CCOC(=O)c1nnc(-c2ccccc2)nc1N1CC(C)OC(C)C1,0,0.20419405,13765 -95651,CN(C)c1nnc(-c2ccc(Cl)cc2)o1,0,0.19885139,14124 -95667,Cc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl,0,0.14743268,17975 -95675,CCCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.45632967,4346 -95697,O=C(NC1CCSC1=O)c1cccc(Cl)c1,0,0.15814249,17173 -95701,CC(=O)c1cnc(-c2cccc(Cl)c2)s1,1,0.42286316,5086 -95724,C/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C,0,0.4369225,4749 -95747,Cc1cc(OC(C)C(N)=O)nc(-c2ccccc2)n1,0,0.20627065,13646 -95769,Nc1nccc(/C=C/c2c(F)cccc2Cl)n1,0,0.7213278,958 -95772,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.17656995,15725 -95779,CCOC(=O)C(NC(C)=O)C(=O)Nc1c(C)cccc1C,0,0.14428684,18226 -95780,NNC(=O)COc1ccc(C(F)(F)F)cc1,0,0.19967958,14077 -95781,Cc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1,0,0.40431333,5533 -95783,C=CCNC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.30501634,8600 -95784,O=C1CSCN1c1cc(Cl)ccc1Cl,0,0.27894685,9698 -95831,N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1,0,0.36728844,6526 -95835,OCc1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.4063211,5483 -95837,Cc1nc(S(=O)(=O)c2ccc(Br)cc2)nc2c1CCC2,0,0.4422652,4633 -95843,O=Cc1cc2ccccc2nc1SCCCF,0,0.6227285,1824 -95844,COc1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.470476,4061 -95863,CN(C)c1ccnc(Nc2ccc(O)cc2)c1C#N,0,0.49355146,3643 -95868,O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.3503003,7037 -95892,COC(=O)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O,0,0.25507978,10798 -95896,CCNC(=S)/N=C(\N)N[N+](=O)[O-],0,0.1182364,20160 -95901,COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)on2)cc1,0,0.43772402,4732 -95904,O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccccc1Cl,0,0.34765592,7128 -95939,COc1ccc(/C(=C\Nc2ccc(C)c(C)c2)C(C)=O)cc1OC,0,0.60447925,2061 -95944,CCO/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.48718068,3755 -95954,CC(Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1,0,0.34260812,7284 -95958,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccc(Cl)cc1,0,0.37610722,6270 -95960,CC(C)(C)Sc1ccc(/C=N/O)cc1[N+](=O)[O-],0,0.5447572,2853 -95966,CC(Oc1ccc(Cl)cc1)c1ccn[nH]1,0,0.16976903,16243 -95971,CCNC(=O)Nc1ccc(-n2nc(C)c(C(=O)OCC)c2C)nc1,0,0.19723707,14228 -95973,CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,1,0.35742322,6830 -96003,O=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.24054256,11544 -96007,O=C(O)CSCC(=O)NCc1ccccc1Cl,0,0.10936084,20762 -96023,c1ccc(-c2ccnc3ncnn23)nc1,0,0.14003262,18533 -96034,CCOC(=O)C1CN(S(C)(=O)=O)c2cc(CC(=O)OC)ccc2O1,0,0.14980857,17805 -96052,COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(Cl)c3)CC2)cc1,0,0.32138875,7978 -96060,Cc1cc(N2CC(C)OC(C)C2)nc(C(C)C)n1,0,0.25135013,10984 -96081,Clc1ccc(-c2nc3ncccn3c2Cl)cc1,0,0.42484832,5039 -96094,CC1(C)OC(=O)C(=CNC(=O)c2c(F)cccc2F)C(=O)O1,0,0.28577498,9390 -96098,Cc1ccc(Sc2ncccc2/C=N/O)cc1,0,0.53059953,3078 -96102,CC1=C(C#N)CCC(=O)N1Cc1c(F)cccc1Cl,0,0.41656494,5231 -96119,Cc1ccc(Oc2ccc(C=O)cn2)cc1,0,0.5133562,3336 -96152,COC(=O)C(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.103253305,21105 -96172,O=C1CSCN1c1ccc(Cl)c(Cl)c1,0,0.29479262,9029 -96192,Nc1nc(SCCC(F)=C(F)F)n[nH]1,0,0.1532328,17547 -96200,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1,0,0.22059852,12737 -96211,COc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.20845592,13486 -96212,O=C(CSc1nc2ncccc2[nH]1)NCCc1ccccc1,0,0.119548075,20057 -96216,CN(C)/C=C/C(=O)c1ccc(Oc2ncccn2)cc1,0,0.725339,931 -96219,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1,0,0.32574084,7813 -96221,CN(C(=O)CCn1c(=S)oc2ccccc21)C1CCCCC1,0,0.23445986,11909 -96235,Clc1ccc(C2NCCc3sccc32)cc1,0,0.45630783,4347 -96258,CC(=O)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1COC(C)=O,0,0.20526555,13710 -96261,Cc1nc(-c2ccccc2)nc(Cl)c1Cl,0,0.55162364,2747 -96279,O=C(NC1CC1)c1cc2c(F)cccc2s1,0,0.34100148,7330 -96280,CSc1ncc(C(C)=O)c(C)n1,0,0.19543396,14356 -96288,NNC(=O)CSCc1ccc(Cl)cc1Cl,0,0.3265435,7789 -96290,CC1CCCC(NC(=O)CCn2c(=S)oc3ccccc32)C1C,0,0.2799132,9646 -96298,Cn1cccc1/C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.4244027,5049 -96329,Cc1nn2c(-c3ccccn3)ccnc2c1Cl,0,0.33239746,7620 -96346,CCOc1cnc(-c2ccccc2F)o1,0,0.14727864,17984 -96414,CC(C)(C)C(C(=O)O)N1CCS(=O)(=O)CC1,0,0.12828872,19375 -96431,O=C(O)CSCC(=O)NCc1cccc(C(F)(F)F)c1,0,0.1213087,19918 -96443,CS(=O)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.36348584,6652 -96454,CC(Oc1ccc(Cl)cc1Cl)c1ccn[nH]1,0,0.34812737,7109 -96471,Cn1cccc1C(C#N)c1cccc(F)c1C#N,0,0.34256896,7285 -96474,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1F,0,0.20930384,13427 -96482,O=c1cc2c(nn1Cc1ccc(F)cc1)-c1ccccc1CC2,0,0.64639896,1557 -96502,O=C(Nc1ccccc1)N1CCSc2ccccc21,0,0.30135393,8732 -96503,CNc1c([N+](=O)[O-])cnn1-c1ccccc1F,0,0.26817235,10163 -96510,Cc1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1,0,0.280216,9633 -96511,COc1cccc(C(=O)NCCSc2ccc(Br)cc2)c1,0,0.26788783,10177 -96516,COc1cccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)c1,0,0.5986904,2129 -96523,Cc1cc(N2CCOCC2)nc(N)n1,0,0.20805314,13520 -96526,Cc1cccc(CSc2nnc(-c3ccco3)o2)c1,0,0.2182075,12890 -96557,CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1,0,0.11119742,20632 -96565,Nc1cc(N2CCOCC2)c(Cl)cc1[N+](=O)[O-],0,0.37198716,6390 -96566,FC(F)(F)c1cccc(-c2ccn3ncnc3n2)c1,0,0.36559436,6579 -96571,CN(C)/C=N/c1ncc(C(=O)OC(C)(C)C)s1,0,0.18197642,15331 -96582,C=CCO/N=C(/C)c1ccc(Oc2cnccn2)cc1,0,0.24009846,11569 -96600,COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1ccncc1,0,0.31496623,8219 -96616,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1,0,0.3384228,7409 -96619,CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.34868082,7082 -96642,Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N)n1,0,0.26973766,10090 -96655,Cc1cc(-c2ccccc2)nc(N(C)N)c1S(C)(=O)=O,0,0.32543185,7819 -96658,Cc1cc(C)n2nc(CC#N)c(C#N)c2n1,0,0.27724472,9777 -96668,O=C(CCl)N(Cc1ccccc1)c1ccccc1,1,0.8150517,362 -96676,CC(Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1,0,0.5119166,3353 -96697,CC(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1,0,0.30014452,8785 -96718,CC(C)CCNC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.1433471,18299 -96720,CSc1nn2c(C)c(C)c(C)nc2c1C#N,0,0.38412648,6040 -96732,Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.54539806,2845 -96752,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(F)c1,0,0.37799034,6222 -96759,O=C(Nc1ccc(F)cc1)C1CC(=O)n2ncnc2N1,0,0.15013297,17776 -96848,NNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.61236095,1951 -96855,CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1,0,0.43374598,4826 -96867,CCOC(=O)CN1CCS(=O)(=O)CC1,0,0.14566207,18116 -96868,COc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1cccs1,0,0.54684156,2820 -96874,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1,0,0.42341357,5075 -96878,COCCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.16139509,16921 -96900,NC(=O)CNc1ncc(C(F)(F)F)cc1Cl,0,0.18283793,15281 -96905,CNC(=S)NNC(=O)CNc1ccc(C)c(Cl)c1,0,0.2509865,11004 -96914,On1c(-c2ccc(Cl)cc2)nc2ccccc21,0,0.58383274,2305 -96984,COc1ccc(NC(=O)/C=N/O)cc1,0,0.2858971,9388 -96986,O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1,0,0.16335884,16770 -96993,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCCn1ccnc1,0,0.14688316,18018 -97001,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,0,0.3830928,6071 -97003,Cc1ccc(/C=C2\NC(=S)NC2=O)cc1[N+](=O)[O-],0,0.3497458,7051 -97007,COc1cccc(CNCc2cccc(Br)c2)c1OC,0,0.3783431,6204 -97015,COc1ccc(CCNCc2cccc(C(F)(F)F)c2)cc1OC,0,0.5091923,3390 -97017,Cc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1,0,0.40561703,5498 -97025,COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12,0,0.75440323,712 -97054,C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccs1,0,0.216203,13011 -97073,COc1ccc(/C=N/NC(=O)c2snnc2C)c(OC)c1OC,0,0.46547619,4160 -97076,C=CCNC(=O)c1ccc(S(=O)(=O)CC)c(Cl)c1Cl,0,0.22381462,12537 -97085,CC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.36029848,6740 -97110,COc1cccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c1,0,0.17071886,16186 -97111,CCc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,0,0.58285195,2315 -97117,Cc1cc(C)c(S(C)(=O)=O)c(N(C)NC(=O)c2c(F)cccc2F)n1,0,0.24880299,11119 -97139,O=S1(=O)CCN(C(CO)c2ccccc2)CC1,0,0.16533399,16621 -97185,COc1ccc(-c2cc(COc3ccccc3)on2)cc1,0,0.5245706,3166 -97198,CC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-],0,0.17611969,15765 -97204,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(C)C,0,0.23245281,12022 -97243,O=C(Nc1ccc(F)cc1F)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14298694,18327 -97267,Nc1c(C(=O)O)cnn1-c1ccccc1,0,0.11075682,20663 -97272,COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1[N+](=O)[O-],0,0.34487265,7200 -97275,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccc(C#N)cc2)n1C,0,0.30439094,8623 -97295,Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br,0,0.52347434,3184 -97311,CC(=O)OCC1(C)CN(c2ccccc2)NC1=O,0,0.15555063,17369 -97315,COc1cccc(Cn2c(=O)ccc3ccccc32)c1,0,0.5255936,3148 -97317,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1,0,0.16395295,16729 -97320,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)ccc1O,0,0.4624605,4220 -97335,CC(Oc1ccc(F)cc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.17901881,15559 -97347,CNC(=S)/N=C/NOCc1c(Cl)cccc1Cl,0,0.31679523,8158 -97351,O=c1[nH]c(SCc2ccccc2)nc2ccsc12,0,0.38533345,6009 -97357,CCCNc1nc2ccccc2c(=O)[nH]1,0,0.24721861,11197 -97361,Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21,0,0.18390091,15202 -97375,CCN(CC)C(=O)C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.17086516,16170 -97383,NC(=O)COc1ccc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)cc1,0,0.3132044,8263 -97402,CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C,1,0.5509775,2756 -97425,CCOC(=O)C(C)Sc1nc(=O)n2cc(C)ccc2n1,0,0.1878875,14919 -97431,CCOC(=O)CSc1nc(=O)n2ccccc2n1,0,0.18990041,14759 -97432,FC(F)(F)c1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.34324604,7257 -97433,C=CCNc1c2c(nc3ncnn13)CC(C)CC2,0,0.31663233,8165 -97453,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.111804694,20588 -97454,CCOC(=O)CCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O,0,0.14368457,18268 -97464,Cc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1,0,0.33718482,7447 -97470,Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O,0,0.1944306,14435 -97484,N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.9147769,56 -97492,Clc1ccc(-c2cc(COc3ccccc3)on2)cc1,0,0.5397122,2932 -97493,COc1ccccc1OCc1cc(-c2ccccc2)no1,0,0.4631994,4207 -97507,Cc1cc(C)c(S(C)(=O)=O)c(N(C)NC(=O)c2ccc(Cl)c(Cl)c2)n1,0,0.38490757,6021 -97526,COc1ccsc1C(=O)Nc1ccc(F)cc1F,0,0.2731304,9958 -97548,CC1(C)COCN1C(=O)c1ccc(Cl)c(Cl)c1,0,0.296159,8964 -97554,CC1(C)CC(=O)c2ccc(O)cc2O1,0,0.25737214,10676 -97581,COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)cc1,0,0.5572571,2651 -97599,COc1cccc(OC)c1CC1SC(=O)NC1=O,0,0.2084132,13493 -97600,COC(=O)/C=C/c1ccc(-n2ccnc2)cc1,0,0.44590014,4566 -97602,O=Cc1ccc(-n2cncn2)cc1,0,0.2595251,10571 -97620,O=C(Nc1ccc(Cl)cc1)c1sccc1-n1cccc1,0,0.4328011,4842 -97644,O=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.36847225,6490 -97676,COC(=O)c1ccccc1Oc1ccc(NC(=O)CCCl)cc1,0,0.76698184,618 -97684,COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1,0,0.5993711,2122 -97690,O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl,0,0.24632657,11241 -97699,Cc1ccccc1NC(=O)c1nn(-c2ccc(F)c(F)c2)ccc1=O,0,0.18825036,14887 -97722,O=c1[nH]c(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12,0,0.40971747,5386 -97746,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F,0,0.24573743,11268 -97758,Cc1cnc2c(C(=O)O)cnn2c1,0,0.087665595,22056 -97783,CCOc1ncccc1C(=O)Nc1ccc(F)cc1,0,0.24961059,11071 -97826,CC(=O)c1sc(-c2ccccc2)nc1C,0,0.35221887,6984 -97843,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1C(=O)O,0,0.20789397,13531 -97855,O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1,1,0.45029476,4470 -97878,CO/N=C/C(=N\Nc1ccccc1)C(=O)c1ccccc1,0,0.61012787,1986 -97899,Cc1ccc(N=C2NC(=O)/C(=C\c3cccs3)S2)cc1,0,0.7509632,735 -97920,COC(=O)c1ccccc1Oc1ccc(NC(=O)C(C)(C)CCl)cc1,0,0.7966002,453 -97934,Cc1cc(C)n(Cc2ccc(Cl)nc2)n1,0,0.23072827,12131 -97936,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(F)cc1,0,0.3508709,7020 -97964,OCCOCCOc1ccc(-c2nn[nH]n2)cc1,0,0.11025715,20699 -97968,Cc1ccccc1S(=O)(=O)c1cc2ccccc2nc1N,0,0.473917,4003 -97975,CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1,0,0.7402676,820 -97987,Cc1cc(NC(=O)c2sc(Nc3ccc(F)c(Cl)c3)nc2N)no1,0,0.56353074,2575 -98020,CCOC(=O)c1ccccc1-c1cn2cc(Cl)ccc2n1,0,0.5712779,2465 -98027,CNc1nccc(-c2ccc(F)cc2)c1C#N,0,0.54501176,2849 -98033,COc1cnc(-c2ccccc2)nc1OC,0,0.25573725,10775 -98045,CCCCc1n[nH]c(=S)n1Cc1ccc(C)cc1,0,0.21714275,12959 -98057,Cc1cc(C)n(C(=O)/C(C#N)=N\Nc2ccccc2[N+](=O)[O-])n1,0,0.21246077,13220 -98098,COc1ccc(Nc2cc(Cl)nc(N)n2)cc1,0,0.43983257,4690 -98106,CO/N=C/C(C#N)=C/c1ccc(OC)c(OC)c1,0,0.6194738,1876 -98116,COCc1[nH][nH]c(=O)c1/C=N/N1CCOCC1,0,0.15967008,17052 -98124,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=NCc1cccnc1,0,0.305889,8557 -98126,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=NCC(=O)OC,0,0.24794802,11164 -98151,CNc1nccc(-c2ccc(Cl)cc2)c1C#N,0,0.5866575,2262 -98178,COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)cc1,0,0.2605011,10523 -98208,O=c1ccc(NS(=O)(=O)c2ccccc2Cl)cn1Cc1ccc(Cl)c(Cl)c1,0,0.6625789,1418 -98212,CC(=O)c1cnc(SCC(=O)O)nc1C,0,0.12855771,19355 -98218,COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.17901507,15560 -98235,N#Cc1cnc(N)c(Br)c1,0,0.26479644,10331 -98242,COC(=O)c1ccc(OS(=O)(=O)N(C)C)cc1,0,0.17078643,16179 -98248,CCOC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C12,0,0.3819755,6104 -98273,CCOC(=O)Cc1nc2ccccc2n(CC#N)c1=O,0,0.24505715,11312 -98289,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C#N,0,0.45238042,4437 -98301,NC(=O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,0,0.26009056,10543 -98316,O=c1[nH]nc(CNc2cccc(C(F)(F)F)c2)c2ccccc12,0,0.57357955,2438 -98336,CCC(=O)Nc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.10219646,21178 -98347,COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C,1,0.8341117,288 -98364,C=CCNC(=O)c1cc2sccc2n1C,0,0.13857497,18628 -98373,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.085833475,22144 -98416,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc([N+](=O)[O-])o1,0,0.9583206,6 -98428,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.8131217,371 -98448,COc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.17216745,16056 -98456,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,0,0.14732979,17981 -98473,Cc1cc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C,0,0.35027134,7038 -98476,CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.61341333,1940 -98477,O=C(NNC(=S)Nc1ccccc1)c1ccc(O)cc1,0,0.22155501,12676 -98486,Cc1ccc(Cl)cc1NC(=O)C1CC(=O)Nc2ncnn21,0,0.17486164,15854 -98489,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.1764124,15741 -98493,COCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.41121346,5349 -98507,CCN(CC)C(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.159584,17064 -98521,CCOc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.47705573,3938 -98558,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.17579256,15789 -98582,N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1,0,0.5520955,2739 -98611,O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl,0,0.49282795,3661 -98633,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.519248,3252 -98661,Cc1cc(C)cc(NC(=S)NN)c1,0,0.28916338,9255 -98675,COCCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.24007125,11571 -98683,CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccc(Cl)c(Cl)c1,0,0.40040898,5640 -98686,Cc1cc(Cl)ccc1OCC(=O)NCC(=O)N/N=C/c1ccco1,0,0.23876593,11653 -98703,NC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCCC2,0,0.3937634,5812 -98711,O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccc(F)cc1,0,0.1793634,15524 -98733,N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1,0,0.22446397,12492 -98756,CCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.12753434,19427 -98792,CCOC(=O)c1cccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)c1,0,0.11823619,20161 -98799,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1,0,0.33139753,7648 -98819,C=CCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.5228577,3189 -98860,O=[N+]([O-])c1cnn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1,0,0.46949533,4078 -98880,C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.34101757,7329 -98896,O=C(NCc1cccs1)c1cc(-c2ccc(O)cc2)on1,0,0.47416145,3999 -98944,COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)ncn1,0,0.2189277,12833 -98956,C=CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.5927565,2200 -98981,Cc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1,0,0.33908534,7392 -98992,CCn1c(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)sc2c2ccccc21,0,0.77759457,553 -99004,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c(C)c1,0,0.5204856,3228 -99055,NCCNc1ccc2nnnn2n1,0,0.12177378,19884 -99066,Cc1c[nH]c(=O)c([N+](=O)[O-])c1,0,0.17911771,15549 -99072,O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2nc3ccccc3n12,0,0.75278765,726 -99113,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccccc1,0,0.106425665,20948 -99132,COc1cc2[nH]c(=S)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2cc1OC,0,0.6394657,1625 -99133,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.692271,1172 -99146,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccc(C)cc12,0,0.2452312,11303 -99155,Cc1[nH][nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.34278813,7276 -99169,COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1,0,0.47164997,4040 -99178,Cn1ncc2c(NNC(=O)c3ccc(O)cc3)ncnc21,0,0.26381174,10378 -99179,CCC(Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(OC)cc3)n2n1)C(=O)OC,0,0.13067304,19197 -99202,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.12091134,19952 -99204,NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1,0,0.36140522,6713 -99207,COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.4993156,3566 -99299,CCCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.18330173,15249 -99334,O=C(O)CCN=Cc1c(O)c2ccccc2oc1=O,0,0.22400741,12517 -99343,CC1CCN(C(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1,0,0.05870793,23026 -99379,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)c1,1,0.5293844,3093 -99384,O=C(CSc1ccsc1[N+](=O)[O-])Nc1cc(F)ccc1F,0,0.18547982,15096 -99399,O=C(O)Cn1c(CCS(=O)(=O)c2ccc(Br)cc2)nc2ccccc21,0,0.37502134,6309 -99452,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1OC,0,0.18927467,14810 -99465,O=C(NNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.116434835,20297 -99466,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1,0,0.14554963,18123 -99484,COc1cc2[nH]c(=S)n(Cc3ccc(F)cc3)c(=O)c2cc1OC,0,0.5817248,2332 -99496,O=C(CSc1ccsc1[N+](=O)[O-])Nc1cccc(F)c1,0,0.19206013,14600 -99535,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.41276342,5308 -99542,Cn1c(NNC(=O)c2c(F)cccc2F)cc(=O)n(C)c1=O,0,0.12037335,19992 -99574,COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1,0,0.65311855,1494 -99597,COc1cccc2c(=O)c3ccccc3oc12,0,0.58917403,2240 -99607,NC(=O)COC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.21177813,13263 -99615,Cn1cc(C(N)=O)c2ccccc21,0,0.1373467,18717 -99646,CCC(=O)NNc1nc2c(F)cccc2s1,0,0.35266346,6972 -99649,CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1,1,0.93838656,24 -99672,c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1,0,0.65931237,1446 -99674,O=C(O)CCCCCCCCCCCc1ccccc1,0,0.3406994,7336 -99680,COc1ccc(C[C@H]2CN3C(=NC[C@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.4174559,5214 -99709,N/C(=N\NC(=O)c1ccc(F)cc1)c1cc2ccccc2oc1=O,0,0.45107633,4459 -99717,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1,0,0.5463434,2834 -99803,CCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12,0,0.12814224,19381 -99861,COc1cc(C(=O)O)nc2ccc([N+](=O)[O-])cc12,0,0.1288044,19338 -99862,O=C(O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.12963788,19271 -99875,O=C1CC(c2ccc(F)cc2)C(n2cncn2)C(O)=C1C1NCCc2ccccc21,0,0.40172002,5604 -99878,CN1c2ccsc2/C(=N/Nc2ccc(F)cc2)CS1(=O)=O,0,0.40834826,5430 -99898,O=c1c2ccc(Cl)cc2nc(-c2ccc([N+](=O)[O-])cc2)n1O,0,0.51629126,3284 -99904,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1,0,0.8353846,285 -99914,Cc1cccc(NNC(N)=S)c1,0,0.21435578,13113 -99938,COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1,0,0.28595063,9382 -99939,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1,0,0.528056,3117 -99946,O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1ccccc1F,0,0.10112884,21262 -99985,COC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C,0,0.21024886,13355 -99994,O=C(O)c1ccc(N2CCS(=O)(=O)CC2)cc1,0,0.08686587,22093 -99999,N#Cc1cnn2c(N)c(-c3ccc(Cl)cc3)cnc12,0,0.63216674,1700 -100020,Cn1c2ccccc2c2cc(C(=O)NNC(=O)CCl)sc21,1,0.7971752,448 -100027,NNC(=O)c1cc2cc3ccccc3nc2s1,1,0.5849789,2287 -100046,COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1OC,0,0.09383775,21708 -100051,CNc1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.3646796,6613 -100075,COc1ccc(CCNC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1,0,0.14783232,17943 -100083,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@@H](OCCCCO)C1,0,0.1630324,16800 -100110,CC(=O)n1cc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.14989458,17800 -100139,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1,0,0.5529752,2720 -100162,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.3602884,6741 -100165,CSc1nc2ncc(C(=O)O)c(N)n2n1,0,0.07918737,22442 -100192,CS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.37299713,6355 -100210,CC(C)(C)[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCCCCO)C1,0,0.10513763,21013 -100220,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.17657629,15724 -100221,CC(C)(C)[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.19424261,14444 -100230,C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.35915002,6791 -100235,Cc1cccc(NC(=O)C(C)N2CC=C(c3ccccc3)CC2)c1,0,0.42557046,5016 -100239,O=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.403947,5541 -100240,O=C(O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.16461736,16682 -100244,C[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.1588741,17113 -100259,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.30226317,8689 -100262,C/C(N)=C(/C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C,0,0.23871197,11661 -100263,O=C(O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.74216765,800 -100271,CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCCCCO)C1,0,0.1630324,16801 -100280,Cc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)n1N,0,0.653495,1490 -100295,O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2,0,0.27818015,9730 -100305,O=C(O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.19194974,14605 -100331,CCOc1ccccc1-n1nnnc1SC(C)C(=O)OC,0,0.21709971,12963 -100339,CCOc1ccc(N(Cc2ccccc2F)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.3475975,7129 -100365,COC(=O)N/N=C/C1=CCC2CC1C2(C)C,0,0.3191377,8065 -100375,CCNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.41861662,5183 -100402,COc1ccc(NC(=O)CCc2nc3ccccc3s2)c(OC)c1,0,0.45773953,4315 -100412,CCCn1c(N)c(CC)c(=O)[nH]c1=O,0,0.13812077,18672 -100430,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.110885985,20652 -100433,COCCn1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,0,0.5021959,3513 -100467,O=C(COC(=O)CNC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.08795205,22044 -100489,CN(C)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.13190082,19109 -100499,COc1ccc2c(CC(=O)Nc3ccccc3OC)coc2c1,0,0.42436084,5052 -100511,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.09737321,21484 -100517,COc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC,0,0.26373506,10386 -100527,CCOc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.29943582,8825 -100528,COc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)N(C)C,0,0.27389884,9923 -100533,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.1509715,17728 -100541,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.21490175,13073 -100558,COc1ccc(-n2cnnc2SCC(=O)Nc2cccnc2Cl)cc1,0,0.26691413,10228 -100560,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O,0,0.05855068,23030 -100578,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.1566315,17285 -100593,COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1,0,0.54431355,2862 -100603,COc1ccccc1N1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.14902304,17864 -100625,CCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.1112781,20625 -100627,CCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.07056624,22742 -100631,CN1/C(=C\C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)c2ccccc21,0,0.372215,6380 -100634,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.24034658,11556 -100644,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,0,0.45629632,4348 -100656,Cc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.21243824,13223 -100685,O=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,0,0.574386,2426 -100735,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1,0,0.07670301,22549 -100744,CCCC(CCC)=NNC(=O)c1ccccc1F,0,0.21833065,12879 -100748,O=C(CSc1cccc[n+]1[O-])Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.5134065,3335 -100767,COCC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.1539858,17484 -100783,C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1,0,0.3141373,8239 -100811,N#C/C(=C(\O)C(F)(F)F)c1nnc2n1CCCCC2,0,0.16998588,16228 -100813,O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NCc1ccco1,0,0.23194715,12049 -100817,CCOC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.28992182,9217 -100829,COc1ccc(C(=O)N/N=C/C2CC=CCC2)cc1OC,0,0.17196538,16082 -100836,CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.10811045,20847 -100861,CCCCNC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.20050767,14015 -100867,CC(C)NC(=O)COC(=O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12,0,0.10476729,21026 -100927,CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1,0,0.5688852,2503 -100950,CCCC(C)NC(=O)CSc1nc(-c2ccccc2)cn1N,0,0.18109669,15397 -100962,COc1ccc(NC(=O)C(c2ccccc2)N2CCN(c3ccccn3)CC2)cc1Cl,0,0.29916358,8837 -100963,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.15248697,17608 -100972,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.095124505,21632 -100994,CCOc1ncccc1C(=O)OCC(=O)N(CC)c1ccccc1,0,0.15780829,17197 -100998,CN(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.21707216,12966 -101001,CN(C)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.17543553,15815 -101010,CSCCC(NC(N)=O)C(=O)Nc1ccc2ccccc2c1,0,0.13115051,19161 -101013,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)C1CCS(=O)(=O)C1,0,0.09904786,21393 -101037,COc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.13267876,19053 -101052,CCC(C)/C(C)=N/NC(=O)c1ccccc1OCCOc1ccccc1,0,0.3313329,7652 -101060,CSc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,0,0.5875162,2256 -101062,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccc(F)cc2)CC1,0,0.5704846,2479 -101066,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1OC,0,0.79450303,463 -101071,O=C(CCSc1ccc(Br)cc1)Nc1cccnc1,0,0.3185091,8093 -101101,CC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1,0,0.18914272,14819 -101107,C=CCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.45440683,4389 -101114,Cc1ccc2nc(C)cc(C(=O)OCC(=O)Nc3cccnc3Cl)c2c1,0,0.43324655,4836 -101115,O=C(CNCCc1ccccc1)N1CCc2ccccc2C1,0,0.20591666,13670 -101126,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)C(C)C)c1,0,0.08650217,22115 -101128,Cc1nc(Oc2ccccc2)c2ccsc2n1,0,0.50620705,3440 -101163,CC1CCCCN1CC(O)COCCC12CC3CC(CC(C3)C1)C2,0,0.30205387,8696 -101170,Cc1nc(N)sc1C(=O)OCC(C)C,0,0.21533842,13051 -101171,Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1,0,0.39617625,5751 -101212,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(N)cc1,0,0.3181917,8107 -101224,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)C(C)C)c1,0,0.21984348,12780 -101270,CCN(CC)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.24192075,11464 -101275,CCOC(=O)c1cc(C#N)c(=S)[nH]c1C,0,0.30021825,8782 -101307,CN(CC(=O)Nc1ccccc1N1CCOCC1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.1677924,16404 -101312,CC(=O)c1sc(NC(=O)c2ccccc2F)nc1-c1ccccc1,0,0.70746994,1044 -101331,CC(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.2048182,13736 -101354,Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1F,0,0.47152844,4043 -101357,Cc1ccccc1OP(N)(=O)Oc1ccccc1C,0,0.41153008,5339 -101385,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1,0,0.18585384,15071 -101396,CC(C)CN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)C1CCS(=O)(=O)C1,0,0.07655822,22552 -101400,CN(C)CCNC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.60471356,2057 -101408,Cc1[nH]c(=S)c(C#N)c(-c2ccco2)c1C(=O)N(C)C,0,0.4887629,3728 -101419,Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C,0,0.19541055,14358 -101421,C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccncc1,0,0.19946618,14090 -101424,Cc1ccc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2c1,0,0.5157457,3290 -101435,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.13097471,19177 -101437,Brc1ccc(-c2nn[nH]n2)cc1,0,0.14210838,18383 -101441,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1,0,0.5377063,2961 -101448,Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1C,0,0.54342955,2879 -101460,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)C,0,0.12843849,19360 -101461,COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1,0,0.17907229,15553 -101467,Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.16946752,16267 -101479,C=CCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1,0,0.296394,8953 -101480,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.11005061,20716 -101481,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccc(Br)cc1,0,0.5002472,3544 -101489,COc1ccc(CC(=O)NCCc2ccc(Cl)cc2Cl)cc1,0,0.30606714,8553 -101493,CN(Cc1cccs1)C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.4591325,4288 -101501,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl,0,0.14977518,17808 -101505,O=C(NC1CCCC1)c1cccc(Cl)c1,0,0.18711,14967 -101523,COc1ccc(N2CCN(c3cc(C)c4ccc(C)cc4n3)CC2)cc1,1,0.7667407,621 -101545,COc1ccc(OCc2n[nH]c(=S)n2N)cc1,0,0.19038826,14715 -101561,CN(C)CC1CCCCC1OC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.26821527,10160 -101562,CN(C)NC1=CC(=[N+]2CCCC2)CC(C)(C)C1,0,0.16590516,16571 -101579,Cc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)o1,0,0.25027642,11038 -101586,CCOc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCCO3)CC1=O,0,0.26955983,10096 -101587,Cc1noc(C)c1COc1ncnc2ccccc12,0,0.3410826,7327 -101606,Cc1ccnc(SCC(=O)c2cccs2)n1,0,0.14551178,18126 -101617,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccc(Br)cc1,0,0.74890476,751 -101620,O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1ccccc1F,0,0.3297607,7695 -101659,COc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12,0,0.7122787,1007 -101660,O=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1,0,0.13109086,19167 -101674,Cc1ccccc1C(=O)OCC(=O)NCc1cccs1,0,0.13836457,18648 -101706,Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12,0,0.47417971,3997 -101719,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl,0,0.51678604,3282 -101746,FC(F)Oc1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.4928019,3662 -101794,C=CCNc1scc(-c2ccccc2)[n+]1CC=C,0,0.46628308,4147 -101799,CC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1,0,0.34530017,7194 -101803,CCN(C(=O)CN1CC(C)OC(C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13810198,18673 -101822,CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.19557391,14342 -101825,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.40510845,5510 -101826,O=C(COc1ccccc1Cl)c1ccc[nH]1,0,0.23995626,11579 -101853,CCC(CC)NC(=O)COc1ccc(OC)cc1C=O,0,0.2508822,11007 -101854,Cc1ccc(C)c(NC(=O)COC(=O)Cc2ccsc2)c1,0,0.098339215,21430 -101864,C=CC[n+]1c(-c2ccccc2)csc1NC(C)(C)C,0,0.3465293,7164 -101884,COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.3014115,8729 -101894,Cn1c(N)c(C(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.24751587,11184 -101915,O=C(Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1,0,0.15309115,17558 -101941,Nc1nc(SCC(=O)c2cccs2)n[nH]1,0,0.19147585,14641 -101942,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12,0,0.12704374,19462 -101959,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.16929887,16293 -101960,COc1ccc(/C=C/C(=O)NC2=NCCS2)cc1OC,0,0.34016317,7354 -101984,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl,0,0.26320916,10409 -101986,COc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,0,0.17937022,15523 -101991,CC1Cc2ccccc2N1C1=CC(=O)CCC1,0,0.22246404,12618 -101999,Cc1cc(C=NCCCO)c(C)n1-c1cc(Cl)ccc1Cl,0,0.6053102,2049 -102027,COc1ccccc1C1=NNC(=NCc2ccccc2)SC1,0,0.52809876,3115 -102047,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.75658876,696 -102057,CC(C)(C)C(=O)CSc1ncnc2sc3c(c12)CCC3,0,0.50575304,3445 -102067,Cc1cc(C)cc(C(=O)NCC(=O)OC(C)C(=O)N(C)c2ccccc2)c1,0,0.14110768,18457 -102074,CC(C)CC(C)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.28036574,9615 -102075,O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCC1CCCO1,0,0.20711896,13594 -102097,CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)cccc2Cl)c1C,0,0.612209,1954 -102125,CSc1ccc(/C=N/N2CCN(C)CC2)cc1,0,0.3088605,8459 -102126,CC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.3744552,6324 -102129,COc1ccc(CNC(C)Cc2cccs2)cc1,0,0.3048475,8604 -102146,COc1cccc(OC)c1C(=O)Nc1cccnc1,0,0.21227494,13234 -102169,CCC(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.10449669,21039 -102173,Cc1ccc(Nc2ccccc2N)cc1,0,0.43403813,4815 -102180,CC(NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1,0,0.18688613,14988 -102203,CC(C)NC(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.12882338,19335 -102204,COc1cccc(NC(=O)C(Sc2nnnn2C)c2ccccc2)c1,0,0.18448004,15166 -102212,C=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.24814086,11153 -102220,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(C)c1,0,0.10085736,21278 -102239,O=C(NCc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.20862672,13474 -102255,Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C,0,0.40349197,5557 -102265,COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.2383824,11683 -102267,CC(=O)Nc1ccccc1OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.28967693,9228 -102277,CCN(C(=O)COc1ncnc2sccc12)c1ccccc1,0,0.24027264,11562 -102281,O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1,0,0.37493324,6313 -102288,O=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2,0,0.20868729,13465 -102290,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1,1,0.63625896,1651 -102303,O=C(COC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.09745384,21478 -102314,Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1,1,0.82164454,332 -102355,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C(C#N)=C/c1ccc2c(c1)OCO2,0,0.65213996,1504 -102360,COc1cccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)c1OC,0,0.5324339,3042 -102371,CC(=O)N1CCc2cc(N=NC3=C(O)CC(C)(C)CC3=O)ccc21,0,0.26059303,10517 -102373,Cc1ccc(-n2nc(C)cc2NC(=O)CC#N)cc1,0,0.41020498,5375 -102376,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCO2,0,0.17252031,16034 -102386,COc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.109402254,20757 -102387,CCC(=O)c1ccc(OCC(=O)NCCc2ccccn2)cc1,0,0.07124177,22719 -102388,O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(Br)c1,0,0.20971063,13398 -102397,Cc1ccccc1COc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.5960737,2159 -102398,O=C(COC(=O)c1cccnc1Cl)c1ccc(F)cc1,0,0.18342751,15239 -102403,CC(C)OCCCn1c(-c2ccc(Br)cc2)c[nH]c1=S,0,0.2418606,11466 -102408,Cc1cc(C)cc(OP(C)(N)=O)c1,0,0.30933383,8437 -102426,COc1ccccc1OP(=O)(O)Oc1ccccc1OC,0,0.27847084,9716 -102439,CCc1cccc(C)c1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.099319965,21372 -102450,COCCNC(=O)c1n[nH]c2ccccc12,0,0.17603323,15776 -102467,CC1CCC(NC(=S)NCCN(C)C)CC1,0,0.09514825,21630 -102471,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.2693535,10108 -102474,COc1ccc(N2C(=O)CC(Nc3ccc(F)cc3)C2=O)c([N+](=O)[O-])c1,0,0.24676302,11214 -102475,COC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.21998417,12771 -102480,CCN(CC)C(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1,0,0.17268041,16022 -102495,COCCn1c(C)cc(/C=N/NC(=O)c2cccnc2)c1C,0,0.31888592,8075 -102506,N#Cc1ccccc1OCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.13061614,19208 -102516,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C)c1C,0,0.3505312,7033 -102552,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Br)o2)c1C,0,0.23996267,11577 -102560,COCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.117378294,20224 -102564,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Cl)cc1,0,0.19344033,14507 -102582,CCC(C(=O)Nc1ncc(C)s1)c1ccccc1,0,0.33701634,7454 -102602,CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1,0,0.39074343,5874 -102605,CC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1,0,0.11170006,20598 -102636,CCCCn1c(N)c(N(CC)C(=O)c2cccc(OC)c2)c(=O)[nH]c1=O,0,0.14124523,18446 -102643,CCCCNC(=S)NNC(=O)c1ccncc1,0,0.12076815,19965 -102653,Cn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21,0,0.654053,1488 -102673,N#Cc1ccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)cc1,0,0.36247137,6682 -102674,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1,0,0.17507887,15837 -102690,Nc1cccc([N+](=O)[O-])c1,0,0.24441607,11338 -102696,Cc1ccc(C)n1Cc1ccccc1Cl,0,0.32797176,7751 -102746,COCCCNC(=S)Nc1ccccc1[N+](=O)[O-],0,0.2065461,13626 -102751,Cc1sc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2c1C,0,0.5211187,3213 -102784,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2Cl)c1C,0,0.6210507,1847 -102801,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl,0,0.14281595,18338 -102806,Cc1cc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)ccc1[N+](=O)[O-],0,0.067456275,22820 -102810,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccco1,0,0.30401868,8633 -102829,CC(OC(=O)CNC(=O)c1ccco1)C(=O)N(C)c1ccccc1,0,0.12148549,19907 -102836,CCOC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(C)cc1,0,0.14931054,17843 -102842,Fc1c(F)c(F)c(/C=N/NC(=S)Nc2cccnc2)c(F)c1F,1,0.6495324,1527 -102857,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)cc(OC)c1,0,0.3928213,5831 -102868,Brc1ccc(OCc2cn3ccccc3n2)cc1,0,0.3689378,6478 -102870,CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1,0,0.4758291,3963 -102874,CC(C)c1ccc(NC(=O)COc2ccccn2)cc1,0,0.21564044,13042 -102886,Clc1ccc2nc(CSc3ccccc3)cn2c1,0,0.3994583,5674 -102914,COc1cc(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC,0,0.18952107,14794 -102930,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccco1,0,0.1684878,16343 -102933,Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.24870634,11123 -102958,Cc1ccc(CSc2ncnc3ccccc23)cc1,0,0.43789804,4729 -102985,Cn1cnnc1SCC(=O)Nc1ccc(OC(F)F)cc1,0,0.1345481,18919 -102995,C=CCNC(=S)N/N=C(\C)c1cccnc1,0,0.1736305,15941 -102997,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccccc1,0,0.41095614,5354 -103036,CCc1nnc(NC(=O)/C=C/c2cccs2)s1,0,0.25489238,10809 -103054,CCCn1nc(C(=O)OCC(=O)Nc2cccc(OC)c2)c2ccccc2c1=O,0,0.116474226,20291 -103059,Cc1ccsc1/C=N/N1CCOCC1,0,0.16939597,16279 -103061,COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1,0,0.4285631,4943 -103064,CC(C)N(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.36536017,6588 -103067,O=C(Nc1nccs1)C(Cl)(Cl)Cl,0,0.3378551,7428 -103079,CC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.093948245,21701 -103083,CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1,1,0.74811786,759 -103102,COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OCc1ccccc1,0,0.47090974,4052 -103115,CC(C)CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.32134265,7980 -103131,CN1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1,0,0.57569504,2407 -103132,CCOC(=O)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.5958785,2161 -103133,S=c1[nH]nc(Nc2ccccc2Cl)s1,0,0.2752243,9854 -103137,Cc1nc2sccc2c(=O)n1N,0,0.26585218,10280 -103145,O=C(NCCCl)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.45801315,4308 -103146,Cc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1C,0,0.07609806,22564 -103147,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.22317359,12576 -103148,CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1,0,0.18122222,15385 -103156,N#CCCN(C(=O)COc1ccc(Br)cc1F)c1ccc(F)cc1,0,0.27638346,9815 -103165,CN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.088994496,21980 -103175,CCN1CCN(CC(=O)c2ccc(OC)cc2)CC1,1,0.32978395,7692 -103180,Cc1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1,0,0.43165624,4864 -103186,Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)o1,0,0.53905267,2942 -103198,O=c1c2ccccc2nnn1COc1cccc(Cl)c1,0,0.23576438,11837 -103210,O=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1,0,0.21319285,13177 -103219,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)cc1,0,0.10988495,20728 -103239,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1,0,0.050496105,23142 -103248,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1,1,0.79660654,452 -103257,Cc1c(/C=N/O)c2ccccn2c1C=O,0,0.6902674,1192 -103263,CCN1CCN(CC(=O)c2cc(Cl)ccc2Cl)CC1,0,0.36087447,6721 -103270,CC(=O)Nc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.15491125,17421 -103282,CCc1ccc(-n2cc(-c3ccc(F)cc3)[n+]3c2SCCC3)cc1,0,0.57540274,2409 -103293,CCCN(CCC)CC(O)COc1ccc2c(c1)OCO2,0,0.20331062,13823 -103309,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccc2)CC1,0,0.23155332,12075 -103326,Cc1cnc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cn1,0,0.118076,20174 -103328,CSc1ncccc1C(=O)OCC(=O)c1ccccc1Br,0,0.21836843,12872 -103349,O=C(COC(=O)/C=C/c1ccco1)Nc1ccccc1,0,0.1930408,14534 -103367,NC(=O)COC(=O)c1ccccc1OCc1ccccc1Cl,0,0.25615287,10750 -103388,CN1CCN(/N=C/c2ccc(C#N)cc2)CC1,0,0.1368636,18750 -103402,Cc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)nc1,0,0.54159635,2900 -103407,CC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)NCC(C)C,0,0.20230673,13895 -103409,Cc1cc(N)nc2nc(C(F)(F)F)nn12,0,0.22093673,12714 -103454,CCOc1ncccc1C(=O)Nc1nnc(C2CC2)s1,0,0.13866228,18623 -103466,CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1,0,0.04433881,23210 -103484,C/C(=N\OCC(=O)Nc1ccc(Br)cc1)c1cccs1,0,0.23637624,11800 -103541,CSc1ccccc1NC(=O)c1ccccc1,0,0.28353438,9485 -103563,COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1,0,0.11490971,20390 -103569,O=C(COC(=O)Cc1cccs1)Nc1ccccc1Cl,0,0.11734338,20230 -103591,Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.27834553,9724 -103600,C/C(=N\Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.20630084,13642 -103611,CC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.20888147,13454 -103616,Cc1cc(N)c2ccccc2n1,0,0.2386817,11666 -103618,CN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3347854,7525 -103621,COCCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.095650084,21602 -103639,CC[C@H](C)[C@H](NC(N)=O)C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.13049318,19216 -103646,CN(Cc1cccs1)C(=O)COC(=O)CNC(N)=O,0,0.10053918,21298 -103663,COc1cccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1,0,0.7142827,998 -103665,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3F)CC2=O)cc1,0,0.066013046,22854 -103667,CC(=O)NCCC(=O)Nc1nc(-c2ccccc2Cl)cs1,0,0.11593481,20332 -103689,CC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1,0,0.12666428,19494 -103694,Cc1cccc(C)c1NC(=O)CNCC(=O)N(C)C,0,0.106712185,20929 -103719,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)c1,0,0.08016394,22404 -103738,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1,0,0.12126183,19924 -103761,COc1ccc2nc(SCC(=O)NCC(F)(F)F)[nH]c2c1,0,0.19154082,14634 -103782,CC(C)NC(=S)NN=C1CCC(c2ccccc2)CC1,0,0.2518949,10963 -103785,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)s1)c1ccccc1,0,0.15913433,17095 -103844,Fc1ccccc1Nc1n[nH]c(=S)s1,0,0.2008779,13987 -103848,CCOC(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.3798984,6163 -103861,COc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1,0,0.09991555,21336 -103875,COc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc(OC)c1C,0,0.18725023,14952 -103894,O=C(Nc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCC2)c1ccccc1,0,0.3621383,6690 -103930,COc1ccc(-n2c(=O)c(NC(=O)c3ccccc3)c3n(c2=S)CCCCC3)cc1,0,0.33109203,7658 -103943,O=C(N(c1ccccn1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.3797478,6169 -103951,COC(=O)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccn1,0,0.16495104,16651 -103971,CSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N,0,0.38020682,6152 -104018,CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC,0,0.09479219,21653 -104023,O=C(COC(=O)COc1ccc(Cl)cc1Br)NCc1cccs1,0,0.24044923,11548 -104024,CC1CCC2(CC1)NC(=O)N(NC(=O)CCl)C2=O,0,0.5115228,3363 -104027,CC(C)(C)C(=O)CNCC(=O)C(C)(C)C,0,0.19055466,14708 -104077,O=C(Cc1ccccc1F)Nc1nc2ccccc2[nH]1,0,0.35182455,6998 -104084,COc1cccc(CC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.43274105,4843 -104111,COc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1,0,0.4348781,4795 -104115,CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1)C1CCS(=O)(=O)C1,0,0.15578859,17352 -104116,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1Cl,0,0.40504476,5513 -104127,CCNc1ccc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc1[N+](=O)[O-],0,0.10679416,20925 -104129,COc1ccc(CC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.36171427,6700 -104143,Cc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.10975017,20739 -104145,CCCCNC(=S)Nc1ccc(SC(F)F)cc1,0,0.40850064,5424 -104174,CC(C)NC(=S)NN=C1CCCCCCCCCCC1,0,0.30283442,8673 -104195,O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1,0,0.1953934,14360 -104201,Fc1ccc(N/N=C/c2cccnc2)c(F)c1,0,0.4302376,4897 -104214,Cc1cc(=O)cc(C)n1-c1ccc(F)cc1F,0,0.4031158,5564 -104227,CC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C,0,0.2724916,9983 -104248,CCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1,0,0.25247806,10938 -104249,Nc1cc(Cl)ccc1N1CCCC1,0,0.30545714,8578 -104250,CCc1nnc(NC(=O)CCc2c[nH]c3ccccc23)s1,0,0.2758657,9835 -104254,CNC(=O)COC(=O)/C=C/c1cccs1,0,0.16625991,16539 -104281,O=C(COC(=O)Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.11725251,20237 -104287,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(F)cc(F)c2)c(=O)n(C)c1=O,0,0.21247607,13218 -104292,Fc1cccc(Nc2ncnc3[nH]ncc23)c1,1,0.40794933,5440 -104310,COc1ccccc1Nc1ccc(N)cc1,0,0.47140974,4045 -104314,COc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.435906,4771 -104329,O=C(CSc1cccc[n+]1[O-])c1cccs1,0,0.3014346,8727 -104335,O=C(CSc1cccc[n+]1[O-])Nc1ccc([N+](=O)[O-])cc1Cl,0,0.20226423,13902 -104342,COc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1,0,0.46042785,4257 -104346,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1ccc2c(c1)OCO2,0,0.74049264,813 -104347,O=C(NOC(=O)c1ccccc1F)c1ccc(OC(F)F)cc1,0,0.20783082,13545 -104355,COc1ccc(NC(=O)COC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.13593438,18811 -104359,CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1,0,0.49025574,3704 -104389,NC(=O)C1CCN(CC(=O)NC(=O)NC2CCCC2)CC1,0,0.12827197,19376 -104394,c1ccc(CSCc2cn3ccccc3n2)cc1,0,0.30476126,8608 -104406,Cc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(C)o1,0,0.15892683,17108 -104413,CC1CCCCC1NC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.11627864,20310 -104423,O=C(CSc1cccc[n+]1[O-])c1ccccc1Br,0,0.34768504,7127 -104435,CC(NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1,0,0.23729181,11746 -104446,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,0,0.22949672,12204 -104449,Cc1nc2ccc(NC(=O)c3cccnc3)cc2s1,0,0.13467556,18909 -104451,COCCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.5564362,2664 -104472,C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1,0,0.57932085,2365 -104492,Cn1c(=NC(=O)C2=NNC(=O)CC2)sc2ccccc21,0,0.27448815,9892 -104509,CCOC(=O)Cc1nn[nH]n1,0,0.1140092,20446 -104531,COc1ccc2nc(NP(=O)(c3ccccc3)c3ccccc3)sc2c1,0,0.7221533,952 -104549,Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)c(Br)c1,0,0.3482785,7102 -104561,CC(C)(C)C(=O)COC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.44862935,4501 -104579,CCOC(=O)N1CCC(=NNC(N)=O)CC1,0,0.107390985,20890 -104581,COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC,0,0.5385958,2945 -104588,Cc1nc(Nc2ccccc2C(F)(F)F)sc1C(=O)N(C)C,0,0.5751091,2413 -104609,Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-],0,0.2027771,13860 -104614,CCCCNC(=S)N/N=C/c1ccc(C#N)cc1,0,0.2459483,11258 -104618,CC(C)(C)NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.30274773,8675 -104625,C=Cn1ccnc1P(=S)(c1ccccc1)c1nccn1C=C,0,0.54124105,2910 -104654,O=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1Cl,0,0.20168251,13942 -104674,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C,0,0.18770272,14932 -104689,CC(c1n[nH]c(=S)n1Cc1ccccc1)N(C)C,0,0.1164308,20298 -104691,COC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(F)ccc2F)cc1,0,0.3345232,7543 -104706,COCCCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.32797486,7750 -104708,CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(c2ccccc2OC)CC1,0,0.2771653,9778 -104721,Cc1noc(C)c1COC(=O)/C=C/c1ccccc1Cl,0,0.4616976,4236 -104775,NC(=O)C1CCN(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1,0,0.15228626,17624 -104804,NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1,0,0.19792771,14181 -104807,CCn1c(P(C)(=O)[O-])nc2cc(NC(=O)c3ccccc3F)ccc21,0,0.23686446,11765 -104816,O=C(ONC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.18617122,15048 -104819,COc1ccc(CNC(=O)COC(=O)/C=C/c2ccco2)cc1,0,0.21483207,13076 -104863,Cc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2ccco2)n1,0,0.44857466,4502 -104885,CN1CCN(NC(=S)Nc2ccc(OC(F)F)cc2)CC1,0,0.25443444,10829 -104909,C=C1C(C(=O)Nc2ccc(F)cc2)C1C(=O)Nc1ccc(F)cc1,0,0.35480663,6906 -104924,O=C(COC(=O)CC1CC2CCC1C2)Nc1cc([N+](=O)[O-])ccc1F,0,0.081093855,22359 -104925,C/C(=N\NC(=O)c1ccccc1Br)c1ccc(N2CCOCC2)cc1,0,0.46629494,4146 -104935,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1,0,0.1857256,15078 -104936,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.18141037,15362 -104964,CCc1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.12277579,19792 -105006,CCN(C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1,0,0.16106929,16944 -105020,CCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20951505,13414 -105021,CCOc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1OCC,0,0.23064955,12136 -105024,Fc1ccc(NC2=NCCCCC2)cc1,0,0.22768442,12288 -105037,FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S,0,0.25578737,10772 -105048,CCN(C(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1)C1CCS(=O)(=O)C1,0,0.09371116,21717 -105119,C/C(=N\NC(=O)CNc1ccc(F)cc1)c1cc2ccccc2o1,0,0.41141835,5342 -105165,Nc1scc[n+]1Cc1cccc2cccnc12,0,0.36715528,6529 -105169,Cc1cc(C[n+]2ccsc2N)c2ncccc2c1,0,0.39754865,5720 -105172,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1,1,0.1743624,15883 -105182,COc1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)c(OC)c1,0,0.30105487,8746 -105187,Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.16977054,16242 -105193,Cc1ccnc2nc(C(=O)Nc3nnc(-c4ccccc4)o3)nn12,0,0.21086878,13315 -105213,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(OC)cc3)ccc21,0,0.3135271,8254 -105214,CCCCNC(=O)COC(=O)c1ccc(NC(C)=O)cc1,0,0.096188076,21572 -105218,O=C(CO/N=C/c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.6523006,1502 -105228,Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.20972613,13397 -105234,COc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1,1,0.779525,541 -105245,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,0,0.08682843,22094 -105267,Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1,0,0.13408382,18955 -105275,Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.76895136,600 -105290,Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.08140927,22349 -105294,O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl,0,0.5880843,2251 -105296,Cc1cc(C(=O)CCl)c(C)n1CCc1ccccc1,0,0.849112,224 -105307,CSC(=S)N/N=C/c1ccc(Br)cc1,0,0.3644118,6618 -105328,O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.16589934,16572 -105330,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c2ccccc2N1,0,0.09110032,21861 -105353,COCCn1cnc2c1c(=O)n(CC(=O)OCC#N)c(=O)n2Cc1ccccc1,0,0.17076373,16182 -105359,COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1,0,0.1387289,18613 -105387,COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c([N+](=O)[O-])cc1OC,0,0.16387595,16734 -105402,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.27247125,9985 -105403,CCNC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.13734171,18718 -105405,N/C(Cc1nc(-c2ccc(Br)cc2)cs1)=N\O,0,0.3227282,7921 -105407,Cc1cc(NC(=NC2CC2)c2ccccc2)n(-c2ccccc2)n1,0,0.3520462,6993 -105459,COc1ccc(-c2cc(=NCCC(=O)O)c3cc(C)ccc3o2)cc1,0,0.5760254,2401 -105505,O=C(CSc1cccc[n+]1[O-])c1cc(Cl)ccc1Cl,0,0.37131792,6414 -105510,O=C(COc1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.35941708,6781 -105521,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.19734599,14219 -105532,COc1ccc(NC(=S)NCC(c2ccco2)N2CCCC2)cc1,0,0.35152197,7001 -105553,Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1,0,0.20303074,13838 -105557,COCCNC(=S)NNc1cccc(C(=O)O)c1,0,0.11716653,20250 -105559,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1,0,0.60826033,2016 -105568,CC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O,0,0.35287148,6962 -105594,O=C(c1cnccn1)N1CCc2ccccc2C1,0,0.14341125,18291 -105604,CCOCc1c(C(=O)NC2=Nc3ccccc3NC(CC)=C2C(=O)OCC)oc2ccccc12,1,0.79139715,481 -105613,Cc1c(N=C2NN=C(c3ccc(Cl)cc3)CS2)c(=O)n(-c2ccccc2)n1C,0,0.46370515,4193 -105632,Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.28358182,9482 -105645,Cc1ccc2nc(Cn3cc(C(F)(F)F)ccc3=O)cc(=O)n2c1,0,0.32183817,7960 -105677,CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1,0,0.07538315,22594 -105681,O=C(CCNC(=O)c1ccccc1Cl)Nc1nccs1,0,0.088709004,21993 -105685,CC(C)CC(NC(N)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.17626743,15751 -105700,CCCCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1,0,0.086922504,22089 -105703,COc1ccc(OCCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.10957106,20748 -105742,O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NC1CCS(=O)(=O)C1,0,0.10490116,21019 -105747,COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07184011,22705 -105751,CC(C)CC(NC(N)=O)C(=O)NCc1ccccc1Cl,0,0.13609892,18799 -105752,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.13577874,18827 -105753,Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.08493795,22199 -105764,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CCCCC1,0,0.10110901,21264 -105782,Cc1csc(SCC(=O)Nc2sccc2C#N)n1,0,0.3056926,8566 -105792,CC1CC(C)CN(C(=O)c2ccc(C#N)cc2)C1,0,0.12080525,19961 -105796,C=CCn1c(SCC(=O)NC(=O)NC)nnc1C1CCCCC1,0,0.20225476,13905 -105820,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1,0,0.39885226,5688 -105832,CC(C)N=C1NN=C(c2ccc(F)cc2)CS1,0,0.38174924,6108 -105834,COCCCNCC(O)COc1ccccc1F,0,0.19982247,14065 -105839,CSc1cccc(NC(=O)/C=C/c2ccco2)c1,0,0.42569286,5013 -105850,COc1ccc(CCNC(=O)COc2ncnc3ccccc23)cc1OC,0,0.22808886,12266 -105857,COc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c([N+](=O)[O-])c1,1,0.8289011,305 -105875,COc1ccccc1CNC(=O)/C=C/c1ccc(Br)o1,0,0.18199885,15327 -105887,COCc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(NC(C)=O)cc1,0,0.117941074,20185 -105910,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.10215554,21180 -105919,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)C1=O,0,0.094215006,21686 -105927,CN1N=C(c2ccc(F)c(F)c2)CSC1=NCc1ccccc1,0,0.51934445,3249 -105971,CCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2cccc(OC)c2)c1Cl,0,0.23806073,11700 -105974,O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1Br,0,0.10125326,21252 -105978,N#CCC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.18828043,14884 -106008,CC(=O)NC(CC(=O)NC(C)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.2758053,9837 -106016,Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1-c1ccccc1,0,0.059756976,23004 -106053,O=C(COC(=O)C1=COCCO1)Nc1ccccc1,0,0.11868281,20131 -106073,Cc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1,0,0.20949969,13417 -106081,COc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1,0,0.16337447,16768 -106090,CC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.5262029,3141 -106100,C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(OC(F)F)cc1,0,0.84210676,258 -106105,Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccc(F)cc2)no1,0,0.13409537,18953 -106115,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1,0,0.20491439,13728 -106119,NC(=O)C(=O)N/N=C1\CCc2ccccc21,0,0.17087735,16167 -106122,Cn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21,0,0.09982358,21342 -106129,Cc1ccc(/C([O-])=C(/C(=S)NCCN2CCOCC2)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.21257429,13211 -106134,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.097969554,21454 -106187,Cc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1,0,0.3491758,7064 -106193,Nc1cccc2c1C(=O)N(C(=O)c1ccccc1Cl)C2=O,0,0.5839296,2304 -106194,Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1,0,0.39227003,5839 -106200,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.18567377,15082 -106212,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1SCCO,0,0.3849874,6017 -106214,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1,0,0.17427677,15890 -106215,COCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.31533757,8207 -106217,CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1,0,0.15284565,17582 -106224,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC(C)(C)C)CC2,0,0.212832,13197 -106241,COc1cccc(NC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c1,0,0.0843967,22222 -106264,CCOc1ccccc1NC(=O)COC(=O)C1CC1,0,0.101910055,21193 -106266,CCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.17280318,16016 -106274,CCC(C)N=Cc1c(Nc2ccccc2)nc2c(C)cccn2c1=O,0,0.6332298,1687 -106295,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.29362014,9068 -106297,COc1ccccc1NC(=O)C(C)Nc1ccc(C)c(Cl)c1,0,0.3014983,8724 -106326,CC(C)n1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.12254324,19815 -106333,CC(=O)NCc1ccc(C(=O)O)cc1,0,0.091437645,21843 -106348,Cc1cc(C)c2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1,0,0.50459135,3459 -106363,CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.10563658,20979 -106366,COc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)c(OC)c1,0,0.184834,15143 -106382,CCOC(=O)/C(C#N)=C/c1cc2cc(C)c(C)cc2nc1Cl,0,0.7309068,883 -106400,COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)coc2c1,0,0.109775886,20737 -106413,CN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1,0,0.06965522,22773 -106414,CCOc1cc(C=O)ccc1OCc1cc(=O)n2cc(C)ccc2n1,0,0.5167894,3281 -106439,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1Cl,0,0.5139675,3320 -106444,CC(C)CC(NC(N)=O)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.27990302,9647 -106452,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C)n[nH]1,0,0.19600876,14315 -106473,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C,1,0.45723397,4326 -106478,COCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08070983,22376 -106479,COCCN(Cc1ccccc1)C(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.32122117,7982 -106506,Cc1ccc2nc(SC(C)C(=O)N3CCOCC3)[nH]c2c1,0,0.1540791,17475 -106516,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.17528407,15827 -106529,CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCC(=O)N(C)C,0,0.7192662,971 -106536,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.18684538,14994 -106540,O=C(CN1CCCc2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-],0,0.21941458,12801 -106577,NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.23999281,11576 -106581,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C,0,0.0887363,21990 -106593,CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.26308498,10414 -106598,COCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.12566662,19559 -106599,CC(C)OP(=O)(O)NC(=O)c1ccccc1,0,0.11641966,20300 -106607,Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(O)c1,0,0.24916713,11097 -106626,O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.3653399,6589 -106641,CC(=O)NC(CC(=O)Nc1nc(C)cs1)c1ccccc1,0,0.15065649,17750 -106643,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.37204134,6385 -106647,CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,0,0.5974458,2144 -106656,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCC(C)CC2)cc1,0,0.43311375,4837 -106695,Cc1ccccc1OCC(=O)Nc1nc2ccccc2[nH]1,0,0.448045,4519 -106702,COc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1N,0,0.361052,6719 -106711,CCSc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.36133116,6714 -106730,CN(Cc1cccs1)C(=O)Cc1csc(-c2ccccc2)n1,0,0.43935433,4698 -106737,CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O,0,0.29717508,8919 -106749,CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-],0,0.59318244,2196 -106750,CCCCSCc1nc2ccccn2c1Br,0,0.2319531,12048 -106786,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCOCC1,0,0.1936689,14495 -106795,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.6019183,2095 -106796,CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.18103701,15402 -106811,CN(C)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.4794127,3896 -106834,CN(C)C1(CNC(=S)Nc2ccccc2C(F)(F)F)CCCCC1,0,0.2597838,10559 -106835,CCOc1ncccc1C(=O)OCC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.2968836,8931 -106836,CN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2513901,10978 -106876,Cc1ccc(NC(=O)CN(C)Cc2ccc(Cl)cc2)cc1,0,0.38148957,6114 -106883,COc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1,0,0.6074317,2027 -106888,O=C(Cc1ccccc1)Nc1ccc2c(c1)CCC2,0,0.26540375,10299 -106898,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1O,0,0.31872666,8079 -106905,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.16270564,16828 -106909,Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C,0,0.3690148,6477 -106924,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1cc(Cl)ccc1Cl,0,0.28906107,9258 -106929,Cn1c(=O)c2c(-c3ccc(OC(F)F)cc3)cc(-c3ccccc3)nc2n(C)c1=O,0,0.5413273,2907 -106944,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1,0,0.10201875,21186 -106975,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)cc2)cc1,0,0.20556146,13689 -106976,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1,0,0.38664728,5970 -106991,CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1,0,0.104915485,21017 -107004,O=C(O)c1ccc2c(c1)OCCCO2,0,0.116870016,20267 -107033,CN(C)CCOC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.30993173,8415 -107035,COc1ccccc1NC(=O)COC(=O)Cc1cccs1,0,0.090637125,21891 -107056,COc1ccc(/C=C/C(=O)OC2CCCCC2CN(C)C)cc1,0,0.3149326,8220 -107061,CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1,0,0.24523097,11304 -107067,CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.1412978,18442 -107075,CC(C)(C)C(=O)CSc1nnc(Nc2ccccc2)s1,0,0.31742707,8136 -107078,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)c1,0,0.09696143,21516 -107079,Cc1cccc(-n2nc(CC#N)c(C#N)c2N)c1,0,0.43339607,4833 -107090,COC(=O)c1cccc(NC(=S)NC(C)C)c1,0,0.19579728,14332 -107093,Cc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1,0,0.6212555,1844 -107104,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.1069334,20916 -107119,Cc1ccc(C(=O)NCC(=O)O)s1,0,0.1289933,19319 -107120,O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O,0,0.19762325,14204 -107136,CC(OC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)cn1,0,0.24824648,11142 -107152,COCCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C,0,0.29105014,9179 -107159,CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.1600048,17026 -107184,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C,0,0.48861438,3733 -107186,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.24806683,11157 -107193,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OCc1ccccc1,0,0.32513642,7829 -107194,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1,0,0.098423,21424 -107195,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C,0,0.2381083,11696 -107203,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.37665278,6257 -107211,CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccccc3O)ccc21,0,0.43521008,4785 -107230,CCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O,0,0.2220644,12640 -107237,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccn2)c1,0,0.23347187,11957 -107260,COc1ccc(C(=O)N(C)Cc2cccnc2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.30528143,8584 -107274,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.1939147,14477 -107286,Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N(C)C,0,0.11043538,20682 -107290,CCNC(=O)NC(=O)C(C)OC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.16182956,16888 -107296,O=C(Nc1nccs1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.120858364,19958 -107299,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1,0,0.061154023,22976 -107307,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.10435457,21054 -107314,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1,0,0.109120935,20782 -107316,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)nc3sc4c(c23)CCC4)cc1,0,0.6756711,1321 -107317,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CCCO2)c1,0,0.19582382,14329 -107328,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC2=NCCCCC2)c1,0,0.2457138,11272 -107338,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2cccs2)ccc1C,0,0.12811899,19382 -107342,CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.13799165,18678 -107348,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccccc1OC,0,0.09848647,21416 -107356,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C,1,0.5508053,2761 -107376,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1,0,0.09117894,21853 -107378,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.09466715,21660 -107430,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C,0,0.23264527,12012 -107447,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.17818274,15614 -107457,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.18842456,14868 -107461,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Cl,0,0.077207305,22530 -107473,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1,0,0.20553507,13691 -107481,COc1cc2c(cc1OC)CN(Cc1cc(OC)c(O)c(OC)c1)CC2,0,0.65845513,1453 -107483,O=C(O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.16039209,16999 -107487,CC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,0,0.20685779,13613 -107490,COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.071768604,22708 -107509,O=C(O)Cc1sc(-c2cccnc2)nc1-c1ccc(Br)cc1,0,0.59580594,2164 -107525,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2,0,0.2202534,12756 -107529,O=C(CSc1ccccc1C(=O)O)NCc1ccccc1,0,0.13965447,18551 -107535,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.2853076,9407 -107547,CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.477505,3933 -107553,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.07228502,22689 -107562,COc1ccc(-c2nc(C(=O)O)cs2)cc1OC,0,0.13226071,19083 -107575,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.4076976,5448 -107580,CCN(Cc1ccncc1)Cc1c(O)ccc2ccccc12,0,0.4983223,3579 -107586,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)CCC3)n1,0,0.22751132,12303 -107593,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)NCc1ccccc1,0,0.122789554,19791 -107605,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.3776738,6227 -107688,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.09262907,21771 -107695,CCN(CC)S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1,0,0.5026439,3503 -107697,NC(=O)COc1ccccc1C(=O)O,0,0.07327799,22661 -107707,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C,0,0.2381083,11697 -107711,COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.2106589,13328 -107743,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Br)s2)ccc1C,0,0.41305655,5304 -107763,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14349583,18285 -107768,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3OC)c2)cc1,0,0.16661859,16508 -107773,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.19873469,14130 -107809,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.21787106,12917 -107831,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(Cl)cc1)n2C,0,0.23265912,12010 -107838,CCS(=O)(=O)Nc1cc(C(=O)O)ccc1C,0,0.12231291,19837 -107857,CC(C)NC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.62016577,1861 -107873,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.28737462,9318 -107876,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3ccc(O)cc3)n3cc(C(N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)C(Cc3ccc(O)cc3)n3cc(C(N)C(C)CC)nn3)CC2)n1,0,0.3663547,6554 -107888,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.30093822,8751 -107897,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.13309892,19027 -107901,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.08809429,22034 -107911,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1,0,0.13564815,18833 -107921,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(Cl)cc1Cl,0,0.7464925,768 -107922,CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.4131493,5299 -107932,COc1ccc(C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCCC1,0,0.18038653,15443 -107934,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.04887512,23165 -107955,COc1ccc(OCCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.06482998,22885 -107956,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.5904323,2224 -108010,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])n1,0,0.20855755,13479 -108020,C=C(C)CNC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.29590884,8975 -108022,Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.14053918,18487 -108058,CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.117246486,20238 -108061,Cc1nc2cc(N)ccc2n1-c1ccccc1,0,0.3808586,6133 -108078,CCN(C(=O)CSc1ccc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.11877313,20124 -108084,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nncs1,0,0.28389245,9472 -108091,O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1cccc(Br)c1,0,0.31600672,8179 -108093,C/C(N)=C(/C#N)C(=O)CSc1nncn1-c1ccccc1,0,0.18423316,15186 -108101,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2O)CC1,0,0.123749994,19712 -108107,O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.14931814,17842 -108122,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OC(F)F)cc1,0,0.16506036,16643 -108133,CC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O,0,0.17285103,16011 -108138,COCCN=c1scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O,0,0.72851247,903 -108142,Cc1ccccc1NC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1C,1,0.712098,1008 -108145,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.0734169,22654 -108147,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.15012705,17777 -108150,COc1ccc(CCNCC(O)c2ccccc2)cc1,0,0.35345334,6944 -108158,CC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O,0,0.10293755,21128 -108161,CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.105733976,20970 -108163,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1Cl,0,0.25506166,10799 -108169,CCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]c1=O,0,0.17132246,16141 -108196,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.08018154,22402 -108208,COC(=O)c1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.3097707,8423 -108232,CNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.07273761,22672 -108240,CCc1cc(-c2onc(C)c2-c2cscn2)c(O)cc1OC,0,0.69921845,1106 -108245,CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.42808658,4958 -108250,CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCCC1,0,0.21323091,13171 -108252,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.2192054,12814 -108261,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)o1,0,0.0895279,21954 -108264,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.08652424,22113 -108266,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)F)c3)cc2)nc(C)n1,0,0.60196435,2094 -108273,CCc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.28030622,9619 -108283,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc2ccccn12,0,0.17869705,15583 -108284,CCCN1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1,0,0.31201446,8317 -108317,COC(=O)CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.13013446,19237 -108321,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14952195,17827 -108322,O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16216008,16865 -108351,NS(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc32)c1,0,0.14772823,17954 -108358,CCN1CCCC1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.22280271,12599 -108379,CCCn1c(SCC(=O)NCc2ccc(Cl)cc2)n[nH]c1=O,0,0.12782344,19404 -108406,CCC(C)(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.28241736,9526 -108435,CC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1,0,0.17694452,15694 -108440,CSc1ccccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.24042222,11552 -108447,COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.29889953,8855 -108472,COc1ccc(CCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc1,0,0.13892084,18602 -108507,Cc1ccc(OCC(=O)NC(C)c2ccccc2)c([N+](=O)[O-])n1,0,0.15466543,17429 -108514,COc1ccc(NC(=O)CCCSc2ccccc2)cc1,0,0.31821224,8103 -108520,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)ccc1Cl,0,0.20156635,13951 -108524,CC(C)(C)NC(=O)NC(=O)CSc1ncccn1,0,0.078328066,22486 -108535,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCCCC2)c1,0,0.058906965,23022 -108552,CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11688608,20266 -108566,CC(C)NC(=O)NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.085187815,22181 -108579,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c(O)c1,0,0.12175989,19886 -108584,CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.122967765,19774 -108591,Cc1cc(NC(=O)C(C)SCC(=O)O)no1,0,0.08356594,22259 -108595,COc1cc(/C=N/NC(=O)c2ccccc2)ccc1O,0,0.48237985,3832 -108630,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.105776094,20967 -108645,CSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1,0,0.24991885,11057 -108648,O=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08145614,22347 -108690,Cc1cc(Cl)c(O)c(-n2nc3ccccc3n2)c1,0,0.6110358,1977 -108702,COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCC3CCCO3)c2)cc1Cl,0,0.12191021,19863 -108705,O=C(COc1nncc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F,0,0.505588,3447 -108715,CCOc1ccccc1NC(=O)C(Sc1nnnn1C)c1ccccc1,0,0.22101048,12707 -108744,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1,0,0.18951455,14797 -108760,NC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1,0,0.3257208,7814 -108781,O=C(O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,0,0.2943617,9042 -108787,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.17886373,15573 -108809,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.23797701,11703 -108811,COc1ccc(Cl)cc1NC(=O)Cn1c(NCCO)nc2ccccc21,0,0.5198644,3241 -108832,O=C(CN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1cc(F)ccc1F,0,0.20687684,13611 -108863,CCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.24651623,11231 -108893,Cc1ccc(SCn2nnc3ccccc3c2=O)c(C)c1,0,0.21399933,13133 -108946,COC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.2387461,11655 -109005,O=C(COC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12287656,19779 -109026,Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.11244346,20552 -109032,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2054501,13700 -109038,COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.2644683,10349 -109042,CC(NCC(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.22753027,12300 -109052,COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC,0,0.04352547,23215 -109083,CS(=O)(=O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.2684463,10144 -109084,COc1ccc(C(CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1,0,0.2801875,9635 -109088,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.23901145,11637 -109105,Cc1ccc(N2CC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)cc1,0,0.08312954,22285 -109107,O=C(CSc1ccc2c(c1)OCCO2)Nc1cccnc1,0,0.12563653,19561 -109117,CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1,0,0.20552117,13693 -109126,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCCC1,0,0.08339773,22268 -109128,CC(Nc1cccnc1)=C(C#N)C#N,0,0.22720414,12326 -109130,CCc1nnc(NC(=O)c2cccnc2SC)s1,0,0.18100165,15406 -109149,COc1ccc2nc(N/C(=N/S(=O)(=O)c3cccs3)c3ccccc3Cl)sc2c1,0,0.63391024,1679 -109173,O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CCCC1,0,0.14155391,18425 -109215,CSc1ccc(CN(C)CC(=O)NCc2ccc(F)cc2)cc1,0,0.2841026,9463 -109249,COC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.49007386,3709 -109254,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.42125592,5130 -109264,Cc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,0,0.22587278,12410 -109282,COc1ccc(NCC(=O)N/N=C2\CCc3ccccc32)cc1,0,0.30821732,8481 -109285,COc1ccc(CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1F,0,0.26464966,10340 -109286,CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)NC1CCS(=O)(=O)C1,0,0.15598983,17331 -109322,O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.14105597,18462 -109331,Cc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1,0,0.15336698,17530 -109334,O=C(O)CCNS(=O)(=O)c1ccccc1Br,0,0.09220627,21796 -109355,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.0728169,22669 -109394,CC(Sc1nnnn1C)C(=O)NC1CCCc2ccccc21,0,0.12342659,19738 -109397,Cc1cccc(NC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.29539454,8995 -109405,O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1,0,0.09910896,21389 -109413,COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S,0,0.69139063,1184 -109428,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1,0,0.24272418,11426 -109439,Cc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.100440755,21308 -109444,CCN(CC(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1,0,0.19681528,14266 -109468,COc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.056794368,23065 -109483,O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,0,0.27789557,9742 -109495,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16895251,16312 -109496,CCNC(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1,0,0.12871926,19341 -109501,CCN1CCN(C(=O)C(N)Cc2ccccc2)CC1,0,0.17840345,15601 -109522,O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.12567632,19558 -109571,O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.7959341,457 -109579,O=C1CCCC(O)=C1N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23073223,12130 -109591,COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.30175576,8710 -109593,CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3Br)nc2)CC1,0,0.3269865,7780 -109597,O=C1/C(=C\c2ccc(O)c(O)c2)N=C2CCCCCN12,0,0.52513117,3154 -109604,NS(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1Cl,0,0.11819253,20166 -109655,C=CCn1c(SC(C)C(N)=O)nc2sc(CC)cc2c1=O,0,0.35460272,6912 -109670,Cc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1Cc1ccccc1,0,0.05991482,23001 -109687,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c(OCC)c1,0,0.5105368,3376 -109712,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br,0,0.0591108,23016 -109713,O=C(COc1c(CO)cc(Br)cc1CO)NC1CCCc2ccccc21,0,0.5792188,2366 -109733,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3nccnc3c2)c1,0,0.18354766,15229 -109734,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1,0,0.32113776,7986 -109736,CC1(C)CC(=O)C(N=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)=C(O)C1,0,0.15540095,17389 -109754,CC1CCCN(Cc2csc(N)n2)C1,0,0.18258637,15295 -109769,Fc1ccccc1-n1cn[nH]c1=S,0,0.15671515,17276 -109775,O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2ccccc12,0,0.55242866,2735 -109785,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)o1,0,0.124651365,19642 -109801,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1,0,0.12801439,19386 -109807,O=C1CS/C(=C/C(=O)c2cccc(Cl)c2)N1,0,0.57176095,2457 -109817,COc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2N)cc1OC,0,0.045544345,23197 -109824,COc1cc(CCC(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC,0,0.43900087,4709 -109856,O=C(Nc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1561672,17318 -109857,C=CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.20173547,13938 -109922,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.52292573,3188 -109923,O=C(O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.23526123,11863 -109928,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.11754398,20218 -109940,CCCc1cc(=O)[nH]c(SCC(=O)NN(c2ccccc2)c2ccccc2)n1,0,0.2010646,13978 -109942,CCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.06507401,22874 -109946,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3Cl)c2Cl)n1,0,0.5375337,2964 -109953,CCN(CC)S(=O)(=O)c1ccc(NN=c2c(=O)c3ccccc3c2=O)cc1,0,0.39948425,5672 -109955,C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1,0,0.4406863,4666 -109978,COc1cc(/C=N/Nc2cccc(C)c2)cc(Br)c1O,0,0.7404718,815 -110000,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nccn3C)CC2)cc1,0,0.04861047,23167 -110002,O=C(/C=C/c1ccccc1)NC(=O)c1ccccc1O,0,0.47922152,3902 -110006,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.22206584,12639 -110024,Cc1nc2ccccc2n1CC(=O)OCC(=O)NCc1ccccc1,0,0.101937205,21190 -110035,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3o2)c1,0,0.3016109,8719 -110042,COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1,0,0.27646038,9812 -110054,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1Br,0,0.5410231,2915 -110055,COc1ccc(CN(C(C)=O)c2ccccc2C(=O)O)cc1,0,0.1443477,18221 -110060,N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)CCCC1,0,0.06497548,22875 -110066,CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.1447497,18189 -110074,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.09209304,21807 -110087,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.08691906,22090 -110102,Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1C,0,0.33280706,7607 -110105,O=C(O)c1ccc(/C=N/Nc2ccc(F)cc2F)cc1,0,0.45067245,4466 -110126,COc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1OC,0,0.1341795,18946 -110129,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.1387222,18617 -110164,CC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.0913092,21849 -110165,C/C(CCC(C)C)=N\Nc1cc(C)c2ccccc2n1,0,0.3732463,6348 -110168,Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.8450388,243 -110188,CC(NC(=O)Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1,0,0.31522557,8212 -110209,O=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1,0,0.3567611,6847 -110232,Cc1ccnc2nc(C(=O)NCc3ccccc3)nn12,0,0.09514977,21629 -110234,COc1ccccc1CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10743522,20888 -110236,CN(C)S(=O)(=O)c1ccc(Cl)c(-c2nnc3n2CCCCC3)c1,0,0.24390794,11356 -110247,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.0902675,21908 -110261,CN1CCN(NC(=O)c2cccs2)CC1,0,0.22300069,12585 -110265,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1,0,0.57269293,2446 -110277,CCn1c(O)c(N=NC(=S)NCC2CCCO2)c2ccccc21,0,0.30544657,8579 -110300,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)cc1,0,0.24240205,11444 -110305,COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC,0,0.18030684,15447 -110321,CN(C)S(=O)(=O)c1cccc(NC(=S)NCCc2ccccn2)c1,0,0.1072848,20896 -110368,Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.12774467,19409 -110382,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.27310705,9961 -110387,CN(Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)CCC(=O)O,0,0.25502637,10802 -110394,O=C(O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.22598533,12399 -110399,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.34544238,7189 -110403,CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.61497897,1917 -110405,O=C(OCc1nc2ccccc2s1)c1ccccc1O,0,0.5153094,3301 -110419,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2N)cc1,0,0.35268435,6971 -110421,CCOc1nc2ccccc2cc1/C=C/C(=O)O,0,0.3729021,6359 -110431,O=C(O)C1CCN(C(=O)c2ccco2)CC1,0,0.088206016,22026 -110432,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.4395115,4696 -110444,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2)c1,0,0.23182783,12056 -110453,CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21,0,0.08672251,22101 -110461,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C,0,0.28526452,9411 -110468,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1,1,0.31861526,8088 -110500,Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2OCC(=O)O)cc1,0,0.4179444,5199 -110512,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1,0,0.5402675,2926 -110514,C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.6241572,1805 -110524,Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C,0,0.123880036,19699 -110532,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.07457574,22624 -110550,CCCOc1nc2ccccc2cc1/C=C/C(=O)O,0,0.36867696,6486 -110573,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCc2ccccc2)cc1,0,0.06994507,22762 -110588,CC1CN=C(Nc2ccc(F)cc2)S1,0,0.1798434,15494 -110596,Cc1ccc(C)n1-c1ccccc1N1CCCCC1,0,0.44699496,4535 -110597,CCCCNC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15863806,17139 -110613,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.14107275,18460 -110616,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(F)cc1,0,0.41229725,5321 -110626,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.13755533,18704 -110627,COc1cc(C(=O)N[C@@H](C)C(=O)NCc2ccco2)cc(OC)c1OC,0,0.17652337,15728 -110672,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.120865606,19956 -110679,O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ncccn1,0,0.19268568,14553 -110691,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1,0,0.08218759,22312 -110699,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C,0,0.0991642,21385 -110713,C=C(C)CNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1,0,0.19331132,14516 -110734,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccccc1F,0,0.15798332,17184 -110765,CC(=O)c1cccc(NC(=O)[C@@H](NC(N)=O)C(C)C)c1,0,0.07989337,22416 -110768,CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.18934028,14809 -110771,Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)no1,0,0.06602869,22852 -110785,Cc1ccc(C)c(-n2c(SCC(=O)NC(C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1,0,0.26166362,10475 -110788,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.07546689,22591 -110789,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.10398252,21079 -110803,CCOc1ccc(CN(C)C(=O)c2cccnc2SC)cc1OC,0,0.29497558,9020 -110814,CCSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3417846,7302 -110815,O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1,0,0.099186614,21382 -110824,Cc1cnc(C(=O)Oc2c(C)ccc(C)c2C)cn1,0,0.40431538,5532 -110829,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.11487779,20391 -110835,N#C/C(=C\c1cn[nH]c1-c1ccccc1Br)C(=O)O,0,0.49499273,3625 -110865,CCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)n(C)c1=O,0,0.23783307,11707 -110874,CCC[n+]1cn(/C(C(=S)Nc2cccc(Cl)c2C)=C(/[O-])c2ccc(OC)c(OC)c2)c2ccccc21,0,0.48722634,3754 -110885,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1,0,0.18996312,14754 -110911,Fc1ccc(CSc2nnc3ccccn23)c(Cl)c1,0,0.32246023,7932 -110917,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.062005427,22943 -110923,CCN(C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)C1CCS(=O)(=O)C1,0,0.10013921,21325 -110924,Cc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.40174016,5603 -110925,O=C(COC(=O)c1ccc(O)cc1)NCCCc1ccccc1,0,0.14118668,18450 -110932,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1,0,0.3990249,5685 -110936,CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.13396722,18967 -110937,COc1ccccc1/C(C)=N/NC(=S)NCc1ccccc1,0,0.38344628,6055 -110939,c1csc(-c2nn3cnnc3c3ccccc23)c1,0,0.37923408,6178 -110949,O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.123871624,19700 -110952,CN(C)S(=O)(=O)c1ccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.14325912,18307 -110987,CNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1266917,19490 -110998,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.0705263,22745 -111019,COCCn1c(N)c(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.22378552,12539 -111032,O=C(Nc1ccccc1N1CCOCC1)c1cc(F)cc(F)c1,0,0.322208,7945 -111078,O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.10417688,21063 -111079,CCN1C(=O)/C(=C\N(C)C)S/C1=N\S(=O)(=O)c1ccc(C)cc1,0,0.4415306,4647 -111089,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(O)cc1,0,0.3847719,6025 -111096,Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)no1,0,0.09476013,21657 -111097,Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccc(O)cc1)CCC2,0,0.64494854,1572 -111109,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1N1CCOCC1)C2=O,0,0.05699603,23062 -111140,Cc1ccc(NC(=O)c2ccc3nc[nH]c3c2)c(O)c1,0,0.42520437,5029 -111154,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.19163768,14629 -111160,CCN(CC(=O)Nc1cc(OC)ccc1OC)Cc1nc2ccccc2c(=O)[nH]1,0,0.31807998,8115 -111167,COc1ccc(CC(=O)Nc2cccc3ncccc23)cc1OC,0,0.38173592,6109 -111170,CCN(CC)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.12893397,19326 -111175,O=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.11253216,20547 -111176,O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(O)cc1,0,0.6250201,1794 -111181,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.07104068,22722 -111184,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1,0,0.18380156,15209 -111188,CC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1,0,0.17420225,15897 -111201,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cc(C)ccc1C,0,0.29384407,9061 -111213,Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.26510727,10316 -111219,Cc1cc(C)n2nc(SCC(N)=O)nc2n1,0,0.07833047,22485 -111229,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.24056852,11543 -111252,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc(=O)c2ccccc2o1,0,0.41578528,5244 -111253,COCCNC(=O)CSc1ccccc1C(=O)O,0,0.056183487,23078 -111266,CN(C)S(=O)(=O)c1cccc(NC(=O)CNCC2CCCCC2)c1,0,0.11369268,20468 -111268,CCc1nc2sccc2c(=O)[nH]1,0,0.19129215,14656 -111270,Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.0798264,22418 -111271,CCOCCCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1,0,0.36951414,6459 -111278,C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.18490367,15132 -111279,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1cccs1,0,0.1975694,14207 -111290,Cc1cc(C)cc(-n2ccnc2SCC(=O)O)c1,0,0.16878936,16323 -111317,Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.2438263,11366 -111334,CCn1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)c(=O)c2ccc(C)nc21,0,0.1650285,16646 -111336,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1,0,0.13101134,19173 -111352,COc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1,0,0.29131535,9161 -111371,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2ccc(F)cc2)c1,0,0.1716206,16111 -111392,CSc1cccc(NC(=O)CCNC(=O)c2ccco2)c1,0,0.0654457,22866 -111394,CSc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1,0,0.56122714,2602 -111398,CC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCO2,0,0.119097896,20093 -111400,CC(Sc1nnnn1C)C(=O)Nc1ccccc1,0,0.12644513,19505 -111406,CC1CCCC(NC(=O)COC(=O)Cc2ccc(Br)cc2)C1C,0,0.1385536,18630 -111417,O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)CCN1,0,0.21822347,12887 -111437,Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1,0,0.8184706,348 -111438,CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccc(OC)c2OC)nc1,0,0.26590168,10278 -111442,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)c(C)c1,0,0.23816285,11693 -111445,O=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.067680806,22813 -111459,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccs3)oc2C)cc1OC,0,0.07913614,22446 -111497,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C,0,0.63252264,1695 -111514,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.26710832,10216 -111528,COc1ccccc1N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.8419113,261 -111536,O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.18703985,14974 -111564,CCN(CC)CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.3414059,7314 -111569,COC(=O)C1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.42311868,5081 -111572,COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23008351,12167 -111605,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.052647248,23117 -111616,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)CC1,0,0.08276067,22295 -111619,CCSc1nnc(NC(=O)C2CCCCC2C(=O)OCC(F)(F)C(F)F)s1,0,0.17296144,15993 -111647,Cn1cccc1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1,0,0.2216584,12669 -111666,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.17955601,15506 -111667,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC,0,0.18519846,15114 -111668,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)cc1OC,0,0.18431213,15179 -111693,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32874137,7726 -111734,CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1,0,0.6721694,1349 -111781,Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.36206535,6693 -111807,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.11202735,20578 -111810,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1,0,0.10131119,21247 -111813,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.63196415,1705 -111887,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.33618835,7482 -111892,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1,0,0.21692629,12976 -111896,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1,0,0.21516405,13059 -111899,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.21066247,13326 -111903,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(OC)c2)cc1,0,0.17407355,15905 -111907,COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.15814824,17172 -111909,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.09096989,21870 -111914,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1,0,0.39454633,5793 -111916,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.2123792,13231 -111917,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.3311306,7655 -111921,COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1,0,0.51766884,3270 -111952,COc1cccc2cc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)oc12,0,0.4710872,4050 -111959,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.12802806,19385 -111965,COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.36750993,6520 -111972,CCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29524103,9004 -111988,CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.27217504,9995 -112097,CCOc1ccccc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.19830452,14160 -112112,COc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1,0,0.14696899,18013 -112115,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1,0,0.124107786,19677 -112121,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.08943214,21962 -112122,CCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.18299627,15268 -112125,CCCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.20901568,13444 -112132,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccc(OC)c(OC)c2)C(=O)CCCC(=O)O)c1C,0,0.13132738,19147 -112139,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1,0,0.123464376,19732 -112155,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1,0,0.13953827,18560 -112156,CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.29171473,9137 -112160,Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1,0,0.5531566,2715 -112166,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.16988894,16232 -112209,CCCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1,0,0.109985426,20719 -112218,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])o1,1,0.9302651,33 -112248,COc1ccccc1N1CCN(C(=O)c2ccc3ncsc3c2)CC1,1,0.43558893,4780 -112251,Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.31908292,8068 -112263,CCOC(=O)N1CCC(Nc2c(N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2=O)CC1,0,0.3294712,7707 -112282,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1,0,0.30639496,8537 -112315,CCOc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(C)o2)cc1,0,0.61170125,1969 -112330,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.18840262,14870 -112333,CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)O,0,0.12349905,19729 -112346,CCc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.48326197,3821 -112348,CCOc1ccc(N2CC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)cc1,0,0.08980057,21934 -112376,COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.23523453,11865 -112407,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.14377323,18263 -112423,O=S(=O)(c1ccc(Br)cc1Cl)N1CC[NH+](CCO)CC1,0,0.19116338,14666 -112430,CCN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1,0,0.21311091,13180 -112441,Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1,0,0.2987845,8858 -112456,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)cc1OC,0,0.04751927,23181 -112513,Cc1cc(C)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C)c1,0,0.1937886,14488 -112533,CC(C)Nc1nnc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)s1,0,0.22622178,12375 -112572,CS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.10718124,20903 -112573,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.20747408,13573 -112583,CCNC(=O)CSc1nnc(-c2cccs2)o1,0,0.11184877,20584 -112589,COc1ccc(N2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.15118353,17708 -112601,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1,0,0.22773401,12281 -112602,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1,0,0.18139888,15363 -112603,CC(NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1,0,0.49741733,3597 -112605,CSCCC(NC(=O)c1ccccc1C)C(=O)O,0,0.1340904,18954 -112622,Cn1c(SCC(=O)N2CCCC2)nc2ccccc21,0,0.12233697,19834 -112626,O=C(CSc1nncs1)NC1CCCc2ccccc21,0,0.12487427,19625 -112651,COc1ccc(CCNC(=O)Cc2c(Cl)cccc2Cl)cc1,0,0.30416462,8630 -112656,COC(=O)c1ccc(CN2C(=O)NC(CC(C)C)C2=O)cc1,0,0.19409108,14456 -112657,O=C(CCNC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1,0,0.054929923,23097 -112662,CCOc1ccc(C(=O)NC(C(=O)NCc2ccccc2OC)C(C)C)cc1,0,0.1358402,18819 -112669,O=Cc1c(F)cccc1N1CCCC1,0,0.2570248,10696 -112676,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.1423039,18370 -112687,COc1ccc(CCN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1OC,0,0.2855662,9399 -112696,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.18490365,15133 -112744,Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1C,0,0.27451053,9890 -112777,C=CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2sc(C)c(C)c2c1=O,0,0.6849305,1236 -112860,C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.17075805,16183 -112864,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC,0,0.097607344,21467 -112869,Cc1ccc(-n2ncc3ccccc3c2=O)cc1Cl,0,0.5865206,2268 -112879,Cc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C,0,0.4689004,4086 -112894,CCN(C(=O)CSc1nnnn1-c1cc(C)ccc1OC)C1CCS(=O)(=O)C1,0,0.06618143,22847 -112904,CCCCN1C(=O)c2ccc(C(=O)Nc3c(N)n(CCCC)c(=O)n(C)c3=O)cc2C1=O,0,0.18158488,15353 -112958,Cc1c(NC(=O)C(C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C,0,0.22041257,12750 -112960,Cn1c(N)c(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(C)c1=O,0,0.112522595,20548 -112977,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.13999714,18535 -112981,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.11969513,20040 -113008,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(O)COCC2CCCO2)CC1,0,0.18618067,15045 -113011,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.13559681,18840 -113038,Cc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n(N)c1=O,0,0.12901081,19314 -113057,Nc1ccccc1Sc1nc2ccccc2[nH]1,0,0.6333606,1686 -113064,COc1cc(OC)cc(C(=O)NC(C(=O)NCCN(C)C)C23CC4CC(CC(C4)C2)C3)c1,0,0.1762201,15757 -113071,CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1,0,0.095273584,21621 -113076,NC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1,0,0.11148867,20619 -113080,NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.20098571,13983 -113083,O=C(COc1ncnc2sccc12)Nc1ccc(F)cc1F,0,0.3051571,8591 -113085,COc1ccc(C)cc1C(=O)CCC(=O)NC1CCCCC1,0,0.17500222,15839 -113106,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(OC)cc1OC,0,0.841898,263 -113111,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1,0,0.27614546,9822 -113141,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.48552525,3788 -113161,O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc2c(c1)OCO2,0,0.23195915,12047 -113209,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.23055309,12139 -113217,S=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1,0,0.58661985,2264 -113226,CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1,0,0.7839653,527 -113265,CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.30206534,8695 -113315,Nn1c(=O)[nH]c2ccccc2c1=O,0,0.22359781,12555 -113360,NC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.2541366,10839 -113380,COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C)C2,0,0.47760287,3932 -113388,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10054119,21297 -113389,CC(=O)Nc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.1749653,15843 -113426,Cc1c(Cl)cccc1NC(=S)Nn1cnnc1,0,0.20946899,13420 -113431,CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccccn1,0,0.07579345,22581 -113453,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1cccc(Cl)c1,0,0.27346104,9948 -113499,O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,0,0.6717871,1351 -113531,CCCCCNCC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC,0,0.2300332,12173 -113558,O=C(c1ccccc1)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.099003606,21397 -113561,COc1ccc(OC)c(CN(CCCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.15976983,17044 -113572,COc1ccc(OC)c(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1,0,0.17883693,15575 -113598,Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)c1,0,0.56797206,2521 -113599,Cc1ccc(C)c(NC(=O)C(Sc2cccc[n+]2[O-])c2ccccc2)c1,0,0.48078424,3862 -113615,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1,0,0.51298404,3341 -113628,COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21,0,0.3603333,6737 -113638,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)no1,1,0.47685033,3943 -113655,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1,0,0.29982075,8800 -113696,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCC3CCCO3)C(C)C)CC2)cc1,0,0.07518282,22601 -113701,COc1ccc(OC)c(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.21453635,13097 -113729,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)cc1OCC,0,0.38493732,6019 -113731,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.09819029,21438 -113779,Nn1c(Cc2ccccc2F)n[nH]c1=S,0,0.15500835,17410 -113783,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.09159077,21834 -113788,Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O,0,0.19873366,14131 -113821,Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1,0,0.27154675,10018 -113822,Cn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O,0,0.22239879,12621 -113830,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1,1,0.29502892,9016 -113843,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C,0,0.14578463,18104 -113877,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O,0,0.21818951,12892 -113879,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(F)cc1,0,0.27224982,9994 -113887,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1,0,0.35261086,6974 -113929,CC(=O)c1sc2nc(CSc3nncn3C)[nH]c(=O)c2c1C,0,0.25721484,10688 -113964,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1,0,0.118555285,20139 -113978,Cc1cc(NC(=O)C(C)C)n(-c2nc3ccccc3s2)n1,0,0.3413991,7315 -113987,CCCCN1C(=O)NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O,0,0.44983125,4480 -114010,NC(N)=N/N=C/c1ccccc1OC(F)F,0,0.27350557,9947 -114036,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.7540315,714 -114064,O=C(COC(=O)CN=C1NS(=O)(=O)c2ccccc21)Nc1ccccc1OC(F)F,0,0.16272905,16826 -114067,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc(N2CCOCC2)cc1,0,0.22355092,12560 -114075,CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N,0,0.23075575,12127 -114080,COc1ccccc1C(=O)NCC(=O)NC1CCCc2ccccc21,0,0.16219461,16860 -114095,CC1CCC(NCC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,0,0.07904952,22450 -114104,C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O,0,0.3219547,7954 -114110,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0,0.487284,3752 -114120,CC(=O)c1c(O)cc(O)cc1CC(=O)O,0,0.16213696,16869 -114125,COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,0,0.46427768,4184 -114130,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.50761086,3419 -114150,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.47476318,3986 -114160,O=C(NCc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.56269956,2583 -114168,O=C(NCc1ccccc1)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.56269956,2584 -114175,O=C(Nc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.6855862,1233 -114181,O=C(NC1CC1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.25612533,10753 -114192,O=C(Nc1ccccc1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.2946808,9032 -114204,C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.53268516,3037 -114215,CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.36285838,6673 -114230,CCO[C@H]1OC(C(N)=O)=C[C@@H](C)[C@@H]1CCCO,0,0.2273329,12318 -114240,O=C(Nc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.49020302,3706 -114262,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.15604079,17327 -114276,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.5910578,2216 -114279,CC(C)(C)[C@H]1C=C(C(N)=O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.31002116,8406 -114283,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.355343,6885 -114289,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C)[C@@H]1CCCO,0,0.2337103,11944 -114290,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,1,0.40891945,5410 -114303,CCO[C@H]1OC(C(N)=O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.29335693,9077 -114328,CCC(C)[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O,0,0.27257156,9977 -114334,CN(C[C@@H](CC1CCCCC1)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.24056965,11542 -114345,NCCCC[C@H]1CNC(=S)N1CC1CCCCC1,0,0.25272796,10914 -114347,CCCCN1C(=S)NC[C@@H]1C(C)CC,0,0.24021275,11565 -114352,Oc1ccc(C[C@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.5890227,2243 -114372,COC(=O)CN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C,0,0.2802733,9624 -114378,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.10722545,20898 -114379,Cc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.26500264,10321 -114380,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.5828369,2317 -114383,COc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1,0,0.22223732,12629 -114405,Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.15452196,17443 -114406,O=C(NNc1ncnc2ccccc12)c1cccc(Cl)c1,0,0.339246,7388 -114412,CNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.14483844,18185 -114428,CNc1nc(=S)[nH]c2ccccc12,0,0.28192785,9543 -114449,COc1ccc(C2C3=C(CCCC3=O)Nc3n[nH]c(C)c32)cc1OC,0,0.41589645,5240 -114460,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(NCCO)nc2ccccc21,0,0.529438,3092 -114580,CCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.20379159,13791 -114581,Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(Cl)cc2)s1,0,0.7277286,914 -114610,CC(=O)c1ccc(N=Nc2ccc(N)cc2)cc1,0,0.3870426,5960 -114616,CC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C,0,0.40493083,5518 -114625,C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1,0,0.31814077,8110 -114629,Cc1ccc2nc(-c3ccc4c(c3)NC(=O)CO4)cn2c1,0,0.5887549,2247 -114636,NC(=O)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.07814573,22496 -114654,Cn1nc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1=O,0,0.339074,7393 -114657,COC(=O)c1c(NC(=O)CCNCc2ccco2)sc2c1CCC2,0,0.34688172,7156 -114658,CC1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.22964995,12195 -114672,CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N,0,0.3640693,6627 -114713,Cc1ccc(/C=C/C(=O)N2CCCC(C(N)=O)C2)o1,0,0.42755243,4970 -114714,CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.15443578,17448 -114717,CCCCNC(=O)c1cc(C)nc2ccccc12,0,0.2359352,11820 -114722,CCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.108266614,20829 -114732,CC(=O)c1cccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)c1,0,0.15184344,17659 -114733,CCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.36042958,6735 -114778,CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,0,0.1335072,18995 -114780,COc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C,1,0.46734396,4122 -114802,Nc1ncnc(NC2CCS(=O)(=O)C2)c1[N+](=O)[O-],0,0.15598659,17332 -114806,Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.24426934,11346 -114819,C=C1C(C(=O)Nc2ccc(OC)cc2)C1C(=O)Nc1ccc(OC)cc1,0,0.35774598,6824 -114835,CCc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1,0,0.15642984,17299 -114850,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,0,0.23922744,11627 -114852,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1,1,0.65107644,1514 -114863,O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,0,0.49394816,3638 -114890,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12,0,0.15977965,17043 -114893,OCCNCCSc1nc(C2CCCCC2)n(-c2ccccc2Cl)n1,0,0.3122073,8311 -114898,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)Nc2nncs2)cc1,0,0.12833314,19367 -114904,Cn1nc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.17134416,16138 -114906,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.28762227,9312 -114917,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14965588,17816 -114925,CC(C)c1ccc(NC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1,0,0.37595376,6274 -114935,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(OC)cc1,0,0.08878355,21987 -114975,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.32871494,7728 -114979,CCc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.36294964,6670 -114990,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.31209153,8315 -115009,COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.10544474,20993 -115019,NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1,0,0.07088009,22730 -115025,Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.099588804,21354 -115027,COc1cc(NC(=O)Cn2ccsc2=N)cc(OC)c1,0,0.20097731,13985 -115039,NS(=O)(=O)c1ccc(F)c(C(=O)O)c1,0,0.109947026,20720 -115041,C=CCOc1c(Br)cc(/C=C(\C#N)C(N)=O)cc1OC,0,0.7626486,650 -115045,Cc1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21923307,12813 -115079,CC(C)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.33212772,7627 -115086,Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O,0,0.099767014,21346 -115095,O=C(O)CNS(=O)(=O)c1c(Cl)cccc1Cl,0,0.15160708,17678 -115104,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3cc(Br)ccc3Br)ccc21,0,0.2496802,11066 -115108,CC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O,0,0.11085548,20654 -115120,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1,0,0.17009303,16222 -115122,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C,0,0.10564839,20977 -115154,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC1CCCCC1,0,0.15684448,17261 -115182,COc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC,0,0.090814434,21878 -115197,COc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1O,0,0.4634505,4195 -115217,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)O)cc12,0,0.48823392,3739 -115222,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(C)cc1,0,0.35252094,6976 -115228,COc1cc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)ccc1O,0,0.6219792,1833 -115239,O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21,0,0.66221136,1421 -115248,COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)NCCCCCC(=O)O)cc1,0,0.20232789,13893 -115250,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1C(=O)O,0,0.15397395,17486 -115264,O=C(O)CC(CC(=O)O)(C(=O)O)c1ccccc1,0,0.16423105,16706 -115265,CS(=O)(=O)N(CC(=O)N/N=C/c1ccccc1C(=O)O)c1cccc(Cl)c1Cl,0,0.20499119,13722 -115266,CC(C)(C)/C(O)=C/c1nc2ccccc2oc1=O,0,0.6813151,1265 -115330,CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1,0,0.32104084,7994 -115331,C=CCCCCCCCCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.27231684,9991 -115347,CCCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC,0,0.41157904,5337 -115351,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccccc1,0,0.22484413,12474 -115352,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,0,0.44614342,4557 -115373,CCOC(=O)C(=O)NN=C(c1ccccc1)c1ccccc1,0,0.3005678,8765 -115383,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(O)cc1,0,0.6418585,1600 -115386,CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12,0,0.39933398,5678 -115389,Cc1ccc(C(=O)NNc2c3ccccc3nc3ccccc23)cc1,0,0.7558113,699 -115391,CCc1nc2ccccc2[nH]c1=O,0,0.20804475,13521 -115394,COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1,0,0.4704584,4062 -115402,Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1,0,0.1366115,18761 -115411,COP(=O)(OC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.30761063,8492 -115414,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Br)cc1,0,0.22540241,12439 -115415,O=C(O)c1ccccc1C(=O)NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.26903337,10125 -115422,CCCCC(O)(CCCC)C(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.4050762,5511 -115427,O=C(/C=C/c1cccnc1)c1cc(F)ccc1O,0,0.8559384,200 -115429,CCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1,0,0.33106208,7660 -115445,O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)NC(c1ccccc1)c1ccccc1,0,0.40250838,5581 -115460,O=C(/C=C/c1ccc2ccccc2n1)c1cc(Br)ccc1O,0,0.9508612,12 -115488,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc(O)c1,0,0.108774684,20804 -115491,COC(=O)N(NC(=O)C(O)(C(C)C)C(C)C)c1ccccc1,0,0.22736765,12317 -115492,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.20366089,13802 -115500,COc1ccc(NC2=CC(c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.69265014,1169 -115509,CCCC(O)(CCC)C(=O)NNc1ccc(C)cc1,0,0.30161265,8718 -115518,CCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC,0,0.16466616,16675 -115523,O=S(=O)(c1ccccc1)N1CN(Cc2ccc(F)cc2)c2nc3ccccc3nc21,0,0.6969639,1125 -115524,CCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.38861746,5921 -115559,Cc1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1,0,0.54767466,2805 -115560,O=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.117726296,20203 -115561,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(O)cc3)nnn2-c2nonc2N)cc1,0,0.576568,2396 -115598,O=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2,0,0.3206351,8012 -115601,CCN(CC)CCCN=Cc1c(O)n(-c2ccc(C)cc2)c(=O)c2ccccc12,0,0.59992886,2113 -115614,CC(C)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,0,0.25305796,10892 -115633,COc1ccccc1N/N=C1\COC(C)(C)CC1=O,0,0.2521769,10951 -115637,CN1Cc2c(N3CCOCC3)nc(SCCC#N)c(C#N)c2CC1(C)C,0,0.36001408,6753 -115647,CCOCCOC(=O)NCCCCCCNC(=O)OCCOCC,0,0.16326484,16777 -115665,Cc1cc(C)n(CCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)n1,0,0.35285488,6963 -115705,CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C,1,0.17632449,15748 -115709,O=C1NCCN/C1=C\C(=O)c1ccc(Br)cc1,0,0.5332111,3031 -115719,O=[N+]([O-])c1cc(-n2cnnn2)c(O)c([N+](=O)[O-])c1,0,0.3066692,8525 -115724,O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O,0,0.37574285,6284 -115725,O=C(O)c1cccc2nc3ccccc3nc12,0,0.29629964,8958 -115762,COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1,0,0.68780756,1218 -115779,Cc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)c1,0,0.25766456,10663 -115780,CCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21,0,0.18136814,15367 -115804,COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1O,0,0.39388883,5807 -115807,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.10040791,21309 -115832,CCCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCCC1,0,0.114267744,20433 -115838,CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1cccc(Cl)c1,0,0.526969,3135 -115845,COc1ccc(C(=O)NCCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1,0,0.28989568,9218 -115852,O=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12)c1ccc(F)cc1,0,0.29586205,8979 -115856,CC(OCCN(C)C)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.30322284,8662 -115872,Cc1nc2ccccc2c2c1CC(C(C)(Cl)Br)O2,0,0.5408637,2918 -115890,CCCCNc1c([N+](=O)[O-])ncn1C,0,0.36115,6718 -115891,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1,0,0.5964447,2153 -115914,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3C)nc2n1,0,0.3455893,7188 -115917,CC(C)C(=O)NN1c2ccccc2CCc2ccccc21,0,0.27105743,10033 -115926,CC(=O)Cc1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.28846413,9277 -115930,Cc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1,0,0.29460347,9035 -115938,Cc1cccc(-n2c(O)c(C=Nc3ccccc3O)c3ccccc3c2=O)n1,0,0.7345422,856 -115940,COC(=O)[C@H](CCSC)NC(=O)Nc1cccc(C)c1C,0,0.13495252,18890 -115956,COc1cccc(Nc2nc(N)nc(CCl)n2)c1,1,0.6143925,1924 -115967,Brc1ccc(-c2nnc(Cc3ccccc3)o2)cc1,0,0.2527801,10911 -115972,Cc1nn(-c2ccccc2)c(N)c1N=O,0,0.23042701,12149 -115979,CCCCCc1n[nH]c2c1CCCC2,0,0.20167269,13943 -116014,COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CN1CCOCC1,0,0.5800005,2354 -116016,COC(=O)CC1(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O,0,0.32475418,7840 -116022,CC(C)/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.24395815,11354 -116032,COc1ccc2cnn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1OC,0,0.5032598,3488 -116043,CC[N+](CC)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](CC)(CC)CC)ccc1-2,0,0.8037356,412 -116091,COc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1,0,0.32747728,7763 -116097,CCc1cccc(CC)c1N(COC)C(=O)Cn1cnc2ccccc21,0,0.27250233,9982 -116106,CCN(CC)CC(C)(C)COC(=O)c1oc2ccccc2c1C,0,0.42124724,5131 -116108,Cc1ccc(CNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)o1,1,0.74583673,774 -116113,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.121139415,19935 -116122,COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2S(C)(=O)=O)cc1,0,0.31225514,8308 -116123,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCCc3ccccc32)c1OC,0,0.2955256,8990 -116125,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.13909896,18585 -116127,CC(=O)/C(N=Nc1ccc(C(=O)O)cc1)=C(\C)O,0,0.09889395,21405 -116128,COC(=O)c1ccccc1N=Nc1c(N)[nH][nH]c1=O,0,0.28482434,9426 -116141,CN(C1=NC(=O)CS1)c1ccc(O)cc1,0,0.20612502,13654 -116144,Cc1ccc(CCNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)cc1,0,0.4614939,4242 -116155,O=C(NCCc1cccs1)C1CC(c2ccccc2F)=NO1,0,0.19714054,14237 -116164,CCc1cc(=O)oc2cc(C)cc(OCC(C)=O)c12,0,0.20171112,13939 -116165,O=C(NCc1ccco1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,1,0.77831715,546 -116189,CNC(=S)SCCOc1ccccc1,0,0.21611123,13018 -116196,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.16736749,16450 -116198,COc1ccc(CCNC(=O)C2CC(c3ccccc3F)=NO2)cc1,0,0.2392394,11625 -116204,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.114568554,20411 -116206,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.1956087,14340 -116208,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.2070305,13601 -116219,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.13336626,19008 -116220,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.09934776,21366 -116221,N#C/C(=C\c1ccccc1O)C(=O)Nc1cccnc1,0,0.48926803,3724 -116227,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.042924266,23226 -116231,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.061498053,22964 -116245,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.17081895,16174 -116246,COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O,1,0.5620469,2591 -116276,COc1cccc(/C=N/NC(=O)c2cnccn2)c1O,0,0.3957479,5764 -116279,CNc1ccc(Br)cc1C(O)c1ccccc1,0,0.48539594,3789 -116299,CCCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.17404231,15908 -116309,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.097153515,21501 -116321,COc1ccc(CCC(=O)O)cc1OC,0,0.11889392,20113 -116324,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.21360782,13152 -116326,CCOC(=O)C(=CNc1ccc(-c2ccco2)c(Cl)c1)C(=O)OCC,1,0.5284855,3108 -116330,CC(C)Oc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.318145,8109 -116339,CCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21,1,0.8959949,88 -116347,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCCOC,0,0.42666736,4992 -116383,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.19614594,14309 -116395,COc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.35933998,6785 -116400,C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O,0,0.10978313,20735 -116415,O=C(c1ccccc1F)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.15544617,17383 -116458,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.2008253,13992 -116469,Cc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1,0,0.4907978,3693 -116471,O=C1NCCN/C1=C\C(=O)c1cccc(Br)c1,0,0.55187815,2745 -116490,COc1cc(-c2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O,0,0.33166334,7636 -116494,CSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C,0,0.20398311,13780 -116507,CC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.34423992,7223 -116515,Cc1ccc(S(=O)(=O)NN)c(C)c1N1CCCC1=O,0,0.15882818,17120 -116527,O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1,0,0.13771415,18695 -116548,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)n1,0,0.5354557,2996 -116553,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.17530338,15825 -116558,CN(C)CCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,1,0.7587593,680 -116568,Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1-c1ccccc1,1,0.8616327,175 -116571,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.43558928,4779 -116575,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,0,0.40878117,5417 -116628,COc1ccc(CCN=C(N)C(C)c2ccccc2)cc1OC,0,0.35089767,7018 -116635,O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O,0,0.916053,54 -116656,CCc1ccc(O)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1,0,0.14239123,18366 -116694,CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1,0,0.4166347,5229 -116708,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.26807994,10169 -116749,C=CCNC(=S)/N=c1/ccccn1CCC,0,0.16713482,16472 -116750,COc1ccc(Cl)cc1NC(=O)c1cc(-c2cc(C)ccc2O)n[nH]1,0,0.76710963,614 -116757,CCCCCCCNc1cccc(C)c1,0,0.6768207,1308 -116767,COc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1,0,0.6842904,1244 -116796,CC(=O)ONC(=Nc1ccccc1)c1nonc1N,0,0.22240552,12620 -116813,CCCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2,0,0.09784151,21459 -116833,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NCCCCCC(=O)O,0,0.21418323,13124 -116844,CC(C)c1ccc(OP(=O)(Nc2ccccn2)Oc2ccccc2F)cc1,0,0.5205473,3226 -116845,O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1,1,0.58559054,2278 -116860,CC1(/[N+]([O-])=C/c2cccc(Cl)c2)CCCCC1=O,0,0.32646486,7792 -116863,COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC,0,0.1533271,17536 -116865,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/Nc1ccc(C(=O)O)cc1)OCO2,0,0.33355278,7573 -116891,O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccc(Cl)cc1,0,0.48753455,3747 -116898,Cc1nc(N2CCOCC2)nc(N2CCC(C)CC2)c1[N+](=O)[O-],0,0.302384,8682 -116934,COc1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1,0,0.5595047,2625 -116939,O=C(COc1cccc2cccnc12)N/N=C/c1ccccc1O,0,0.6802882,1274 -116949,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14743127,17976 -116959,C/C(CCC1CC(C)(C)OC1=O)=N\NC(N)=S,0,0.15989107,17034 -116960,CCC1(C)CC(C(N)=S)CCO1,0,0.15936999,17077 -116961,CSS(=O)(=O)c1cccc2cccnc12,1,0.15105242,17719 -116968,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.24389555,11358 -116972,Cn1nccc1C(=O)N/N=C/c1cccnc1,0,0.21132997,13291 -116974,Cc1cccn2c(=O)c(C=O)c(NCc3ccccc3)nc12,0,0.512329,3348 -116990,O=C(O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.40202236,5598 -116991,O=c1[nH]cnc2sc3c(c12)CCC3,0,0.27667764,9804 -117025,CC1(C(=O)C2=NNCC2c2cccc(Br)c2)CO1,0,0.2198149,12781 -117078,CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O,0,0.5631648,2579 -117081,N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.09485327,21647 -117095,CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.29103926,9180 -117097,COc1ccc(N=Nc2ccc(O)c3ncccc23)cc1,0,0.73883754,830 -117105,COc1cc(/C=C/C(=O)O)cc(Br)c1O,0,0.2162213,13010 -117106,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16600826,16565 -117122,O=C(/C(=N/O)n1cncn1)c1ccccc1Cl,0,0.2173337,12946 -117124,CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1,0,0.5025722,3505 -117132,COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1,0,0.44099942,4657 -117134,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1C,0,0.35343897,6945 -117150,O=C(COC(=O)c1ccc(Cl)cc1O)NCCN1C(=O)CSC1=O,0,0.11960061,20051 -117166,CC(C)Cc1nc2ccccc2[nH]1,0,0.35691908,6845 -117182,COc1ccc(/C(C)=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.38644037,5979 -117216,COc1cccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)c1O,0,0.23102295,12102 -117217,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)NCC1CCCO1,0,0.35728022,6837 -117234,O=[N+]([O-])c1ccc(OCCO)c(P(=O)(c2ccccc2)c2ccccc2)c1,0,0.46295217,4210 -117238,O=P(Cc1cc(Br)cc(Br)c1OCCO)(c1ccccc1)c1ccccc1,0,0.718238,979 -117245,C(=N/Nc1nc(-c2cccnc2)nc2ccccc12)\c1ccccc1,0,0.8767437,138 -117285,CCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O,0,0.16676894,16502 -117295,O=C(O)c1ccc(N2C(=O)CCCC2=O)cc1,0,0.088625,21997 -117296,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1O,0,0.17217183,16055 -117298,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1,0,0.12331672,19747 -117302,COc1cccc(/C=C/c2ccccn2)c1O,0,0.8209534,337 -117332,O=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1,0,0.370531,6440 -117333,CCOc1ccccc1C(=O)NCC(=O)O,0,0.113789335,20458 -117361,Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO,0,0.6326457,1694 -117377,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.11123724,20628 -117415,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.3918163,5852 -117416,O=C(O)CCCN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.4133941,5296 -117436,CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.2691827,10117 -117440,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.4834569,3816 -117447,COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC,0,0.86083907,180 -117497,CCN(CC)CCCN=Cc1c(O)n(-c2c(C)cccc2C)c(=O)c2ccccc12,0,0.64536256,1569 -117517,Cc1ccc(C(=O)Cn2cncn2)cc1,0,0.1337438,18980 -117527,CC(CC(=O)O)CC(=O)Nc1nncs1,0,0.08444983,22219 -117564,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.056432232,23075 -117571,CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.19987854,14061 -117602,Cc1cc(C)n2cc(CSc3ccc(Cl)cc3)nc2n1,0,0.29141074,9158 -117605,CC(=O)N(c1ccc(C)cc1)c1nc(C)cc(C)c1C#N,0,0.5775276,2388 -117607,COc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1,0,0.5021002,3516 -117629,Cc1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1F,0,0.23522566,11866 -117632,O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O,0,0.54084873,2919 -117634,O=C(O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,0,0.18198772,15330 -117662,C/C(=N\NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc(Cl)cc1,0,0.22125107,12694 -117678,CC1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.27520657,9855 -117684,CC(C)c1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.2723603,9988 -117688,CCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.102419764,21158 -117694,Cc1ccccc1-n1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.13705766,18740 -117721,Cn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.14275911,18344 -117725,c1ccc(-c2nc3nc4ccccc4nc3n2CC2CCCO2)cc1,0,0.562246,2589 -117732,C=CCn1c(C(CC)CC)nc2ccccc21,0,0.29230297,9108 -117738,CC(=O)Nc1sc(N/N=C/c2ccccc2)nc1-c1ccc(C)cc1,0,0.84304196,250 -117739,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1F,0,0.31011438,8401 -117770,CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.49399465,3637 -117772,CCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O,0,0.19539173,14361 -117794,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1[N+](=O)[O-],0,0.122915626,19778 -117795,COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2)cc1,0,0.62484306,1796 -117809,CCCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1,0,0.07586105,22578 -117821,C/C(=N\NC(=O)C(=O)Nc1cc(C)ccc1C)c1ccncc1,0,0.1614904,16916 -117823,CC(C)=NN1C(=O)c2ccccc2NC1(C)C,0,0.2225527,12612 -117833,Cc1ccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)cc1,0,0.17088056,16166 -117853,CC(=O)N/N=C(\C)C1COc2ccccc2O1,0,0.21809727,12901 -117865,CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.5974038,2145 -117873,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1ccccc1,0,0.0890437,21977 -117881,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(C)cc1,0,0.3118498,8324 -117884,COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O,1,0.89756775,86 -117916,C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(C)cc1,0,0.4667422,4132 -117917,COC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C,0,0.106904425,20921 -117942,CCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.17379814,15929 -117965,CCN(CC)CC#Cc1ccc(C)cc1,0,0.33491084,7521 -117977,Cc1cc2oc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,0,0.22914855,12215 -117989,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccco1,0,0.6407058,1614 -117992,COC(=O)c1ccccc1NC(=O)CSc1ncccn1,0,0.09471251,21659 -117996,Cc1cccc(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1C,0,0.1640602,16724 -117998,Cc1cc(C)cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.16573289,16588 -118013,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)NCCO)cc3)c2c1,0,0.79457426,462 -118080,CCn1nc(C)c(/C=N/NC(=O)Cn2nnc(N)n2)c1C,0,0.1307554,19191 -118084,COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(OC)c1OC,0,0.67878574,1289 -118085,CCCCCCC1CC(=O)NC(=O)N1,0,0.09831426,21434 -118093,COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.5515916,2748 -118095,O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Cl)c1,0,0.3481869,7106 -118102,O=C(N/N=C/C=C/c1ccco1)c1cnccn1,0,0.35572237,6879 -118140,Cc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1,0,0.4604274,4258 -118144,CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2,0,0.5278306,3123 -118146,CCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.10186356,21200 -118174,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1OC,0,0.26360872,10394 -118177,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)o1,0,0.2460754,11253 -118219,COC(=O)N/N=C/c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.37319714,6350 -118223,COc1ccc(CC(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)cc1OC,0,0.41821173,5195 -118231,Cc1ccc(C(=O)N/N=C\c2ccccn2)cn1,0,0.24639012,11237 -118236,COc1cc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc(OC)c1OC,0,0.729148,896 -118238,CN(C)CCCOC(=O)COc1ccc(Br)cc1,0,0.21497415,13068 -118246,COc1ccccc1N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.0885987,22000 -118257,CN(C)CCOC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.33954096,7378 -118268,CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1,0,0.83809847,273 -118274,C=CCNC(=S)NNC(=O)C(CC(C)C)CC(C)O,0,0.18034619,15445 -118291,C=CCCCCCCCCc1nc(SCC(C)=O)n[nH]1,0,0.19153863,14635 -118327,Cn1cc(/C=N/NC(N)=S)c2ccccc21,0,0.27096495,10036 -118330,Cc1ccc2oc(Nc3nc(C)c(C)c(C)n3)nc2c1,0,0.6808076,1269 -118333,COc1ccc(N(C=O)C(=S)SC)cc1,0,0.42537513,5023 -118337,CCN1CCOC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O,1,0.113752946,20462 -118343,O=C1/C(=C/c2cccnc2)SC(=S)N1CCc1ccccc1,0,0.7017121,1087 -118348,CC1=C(C(=O)OC(C)C)C(c2ccc(C)o2)C(C(=O)OC(C)C)=C(C)N1,0,0.55978143,2621 -118350,CN(C)CC(c1ccccc1)c1ccccc1,0,0.35878104,6800 -118351,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2c(F)cccc2Cl)o1,0,0.2414995,11491 -118360,CC1(C)CC(=O)C(N=Nc2ccc(Br)cc2)=C(O)C1,0,0.33829436,7413 -118363,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O,0,0.49498558,3626 -118395,COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1,0,0.27992362,9645 -118396,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccs1,0,0.19977199,14071 -118429,O=[N+]([O-])c1ccc2c(c1)nc1n2CCSC1,0,0.30315018,8663 -118439,CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1,0,0.38895002,5909 -118450,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccs1,0,0.26640064,10256 -118453,CCc1nc2sc(C(C)=O)c(N)c2c2c1CCCC2,1,0.76305073,646 -118463,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.16255428,16840 -118465,CN1CCN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.4557019,4366 -118470,COC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.16987975,16236 -118483,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.1638975,16731 -118485,COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1,0,0.27846235,9717 -118487,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1,0,0.14828016,17914 -118505,CCOP(=O)(OCC)C(O)c1ccc2c(c1)OCO2,0,0.14268301,18351 -118522,CCC(=NCc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.1800387,15472 -118524,Cn1nnc(NC(=O)/C=C/c2ccco2)n1,0,0.18446985,15168 -118532,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.30819553,8482 -118552,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(C)nn32)cc1OC,0,0.15464641,17430 -118553,Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1C,0,0.10171962,21207 -118565,COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1,0,0.61197215,1961 -118568,Cc1cccc(C)c1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.11212708,20570 -118573,COc1ccc(/C=C/C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.37829164,6209 -118586,CN(C)c1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.2496367,11069 -118587,Clc1ccccc1CSc1nnc([C@@H]2CCCN2)o1,0,0.24928996,11089 -118594,O=C(/C=C/c1ccccc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.37645793,6263 -118595,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.41748983,5213 -118605,CCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1,0,0.22395669,12521 -118611,Cc1cc[n+]2n1CC(O)C2,0,0.21044785,13345 -118626,CCCCCCCC(=O)NC1=NC(=O)C(C)(C)S1,0,0.10534175,20999 -118642,CN(C)CCOC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.25256968,10928 -118657,C=CCN1C=CC(=CC=C(C#N)C#N)C=C1,0,0.4358299,4774 -118660,Cc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1,0,0.7320753,877 -118664,CC(=NCCCn1ccnc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.14177635,18409 -118682,CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1,0,0.13814029,18669 -118694,CCOC(=O)C1=NN(C(C)=O)C2C(=O)N(CC)C(=O)C12,0,0.1252821,19592 -118700,FC(F)Sc1nc2ccccc2[nH]1,0,0.25925672,10585 -118705,CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)n[nH]1,0,0.40957543,5391 -118712,COc1ccccc1-c1noc(CCCC(=O)N2CCOCC2)n1,0,0.071827106,22706 -118733,Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c(C)c1,0,0.21363917,13150 -118752,COC(=O)Cc1ccc(NC(=S)NC2CC2)cc1,0,0.16521832,16631 -118801,CN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO,0,0.42090157,5139 -118811,CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.46633103,4145 -118815,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.2312353,12089 -118817,CCC(=NCCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.14838192,17906 -118835,CC(=O)c1c(COC(=O)c2ccc(Cl)cc2)nc2ccccc2[n+]1[O-],0,0.45789734,4311 -118886,CCC(C)n1c(O)c(C=NC(C)c2ccccc2)c(=O)[nH]c1=S,0,0.4436862,4608 -118887,CCC(=NCCCn1ccnc1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.17288825,16008 -118894,Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.098469324,21419 -118902,COc1cc2c(cc1OC)CN(C(=O)c1ccc(Br)o1)CC2,0,0.36919388,6469 -118915,COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)c1,0,0.5126085,3346 -118919,CN(Cc1ccccc1)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,0,0.42545405,5020 -118928,COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1,0,0.24875826,11121 -118934,CC(=O)c1c(COC(=O)c2cccc(C)c2)nc2ccccc2[n+]1[O-],0,0.40581003,5493 -118936,COc1ccc(-c2nc(=S)c3c(n2Cc2cccnc2)CC(C)(C)OC3)cc1,0,0.60285574,2076 -118958,CCc1nc(N2CCN(C(C)=O)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.2914638,9154 -118968,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1cccs1,0,0.24079444,11530 -118973,CCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6640236,1405 -118989,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1OC,0,0.26366162,10392 -118994,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)c(OC)c1,0,0.4165279,5233 -118996,Cc1ccccc1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2,0,0.31272674,8283 -119007,CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1,0,0.4409908,4658 -119011,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O,0,0.4633866,4199 -119014,CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,0,0.6777577,1295 -119054,CCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.46274975,4215 -119067,COc1ccc(N2CCCC2=N)c(OC)c1,0,0.2668473,10232 -119084,COc1ccc(C2=NN(C(=O)CN3CCCC3)C(c3ccc(OC)cc3)C2)cc1,0,0.44124502,4655 -119086,Cn1c(SCc2cccc(Br)c2)nnc1-c1ccccn1,0,0.19552098,14346 -119087,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2F)s1,0,0.1354254,18859 -119094,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1cccs1,0,0.45753905,4321 -119110,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCCC4)c3)cnc12,0,0.64621925,1560 -119143,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccnc3)cc2)n1,0,0.1268166,19478 -119150,CC(C)c1ccc(-n2c(O)c(C=NC(CCS(C)=O)C(=O)O)c(=O)[nH]c2=S)cc1,0,0.23693024,11764 -119170,CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c3c2CC1(C)C,1,0.93901765,23 -119174,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.12838273,19363 -119193,Cc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.10755288,20879 -119196,CC1CCCCN1Cc1c[nH]c2ccccc12,0,0.23237738,12024 -119202,N#C/C(C(N)=O)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.318639,8086 -119214,Cc1cccc(C)c1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2,0,0.4252834,5026 -119236,Cc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1,0,0.3100994,8402 -119242,O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.30032036,8778 -119246,CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccn1,0,0.2761569,9821 -119260,Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)CN2CCOCC2)o1,0,0.37921134,6179 -119264,CC(C(=O)N1CCN=C1c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.23346496,11958 -119283,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCCO)c(=N)c32)cc1,0,0.74584615,773 -119297,CCC1(C(=O)c2ccccc2)C2c3ccccc3OC(=O)C21C(C)=O,0,0.2495495,11077 -119314,CC(C)(C)c1ccc(SCCc2ccccn2)cc1,0,0.34824905,7104 -119332,N#CC1C(C#N)N2CCCN2C1c1ccc(Br)cc1,0,0.5356571,2991 -119335,Cc1ccc(NC(=O)CC2SCCNC2=O)cc1[N+](=O)[O-],0,0.1103823,20685 -119348,C=CCNC(=S)/C(=C(\[O-])c1ccc(Cl)cc1)[n+]1ccccc1,0,0.32090065,8000 -119359,Nc1c(Cl)ncnc1NCC(O)CO,0,0.22789378,12276 -119362,Cn1c(NC(=O)c2ccc(F)cc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.3898109,5893 -119374,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1,0,0.19379336,14487 -119388,CCN(CC)CCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N,0,0.32790455,7754 -119406,COc1ccc(C(=O)N2CC(c3ccccc3)CC2=O)cc1,0,0.17266637,16026 -119407,COc1ccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)cc1,0,0.3816076,6112 -119449,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2CO1,0,0.27692574,9788 -119450,CCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.41982156,5160 -119452,CC(=O)N1c2ccc(Cl)cc2C2OCCC2C1c1ccco1,0,0.36523488,6599 -119456,CCN(CC)CCn1c(-c2ccc(C)cc2)nc(=S)c2c1CC(C)(C)OC2,0,0.48609942,3773 -119484,CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3,0,0.28888285,9262 -119492,Clc1ccc(Nc2ccccc2)nn1,0,0.25325143,10885 -119494,CCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,1,0.95036614,13 -119505,Cc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1,0,0.8136804,370 -119517,O=C1CC(NNC(=O)c2cccc(F)c2)C(=O)N1,0,0.07263044,22678 -119542,CCCN1CNC(=S)N(c2cccc(C)c2)C1,0,0.24483776,11320 -119556,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.47012648,4067 -119565,Cc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1,0,0.650929,1517 -119567,CCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2,0,0.53946096,2936 -119571,Cc1nnc(SCc2cccc3ccccc23)s1,0,0.3216949,7966 -119572,Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1ccccc1F,0,0.4419142,4639 -119576,Cc1nn2c(NCCCn3ccnc3)cc(C(C)C)nc2c1-c1ccccc1,0,0.4768993,3942 -119586,C=CCSc1cc(C)nc2c(-c3ccccc3)cnn12,0,0.3132901,8261 -119614,CC1=[N+]([O-])C(C)(C)N(O)C1(C)C,0,0.25581175,10770 -119625,COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1,0,0.45112044,4458 -119631,Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.6208351,1852 -119638,C=CCn1c(O)c(C(CC)=Nc2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.24730365,11192 -119645,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1,0,0.30681667,8520 -119675,Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn23)n1,1,0.6297372,1736 -119690,Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.20605662,13661 -119700,CCC(=NCCCn1ccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.1715788,16115 -119712,Cn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21,0,0.418836,5177 -119713,Cc1ccccc1C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.4149033,5267 -119715,Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1,0,0.504026,3471 -119733,CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.26211607,10451 -119755,CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc(OCC)c1OCC,0,0.33466515,7536 -119760,CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1cc(C)cc(C)c1,0,0.20507468,13721 -119771,CC(C)n1c(O)c(C=NCc2cccnc2)c(=O)[nH]c1=S,0,0.23216963,12035 -119772,COC(=O)[C@H](CCSC)NC(=O)NC1CC1,0,0.10020225,21323 -119791,CC1(C)CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)C1,1,0.60725373,2028 -119794,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1OC,0,0.38155597,6113 -119803,CCOC(=O)/C(C#N)=C/C=C1/C=CC=CN1C,0,0.53774756,2959 -119813,CCCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C,0,0.15139946,17693 -119839,CCOC(=O)c1[nH]c(C(=O)O)c(OC(=O)CC)c1C,0,0.15540555,17388 -119868,CC(C)COc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.16386688,16735 -119875,O=C(c1ccccc1)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.682578,1254 -119876,Nc1ccccc1[As](=O)(O)c1ccccc1,0,0.33189887,7631 -119891,COc1ccc2nccc(C(N)=O)c2c1,0,0.26618898,10265 -119898,Nc1ccc2c(c1)nnn2-c1ccccc1,0,0.31943038,8053 -119901,CCOC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.2180719,12902 -119918,CC(C)OC1CCCC(O)C1CC(=O)O,0,0.19601162,14313 -119930,COC(=O)NC1(C(=O)O)CCCC1,0,0.1603439,17001 -119932,CCc1ccc(CCN2C(=O)c3ccccc3C2=O)nc1,0,0.3099782,8410 -119947,OC1COC(OCc2ccccc2)C(O)C1O,0,0.36800444,6505 -119975,Cc1nc2ccccc2nc1N1CCCC1,0,0.33505613,7517 -119986,Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.1844282,15171 -119999,COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1,0,0.8454928,241 -120039,CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1,0,0.16638851,16529 -120044,O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.44184622,4641 -120058,Cc1cccnc1NC(=S)Nc1ncccc1C,0,0.23081614,12120 -120063,CC(=O)Nc1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.27477977,9877 -120079,CC(Cc1ccccc1)NC(N)=O,0,0.16695374,16487 -120087,CCCNC(=S)Nc1ccccc1,0,0.2477296,11176 -120099,c1ccc(-n2ncc3cccnc32)cc1,0,0.23774156,11712 -120104,C/C=C/CC1(CC)C(=O)NC(=S)NC1=O,0,0.41252166,5312 -120140,OCCCCc1nccc2c1[nH]c1ccccc12,0,0.3504014,7034 -120162,CC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(C)=O)cc2)cc1,0,0.21644124,13002 -120165,CCCN(CCC)CC(=O)N1CC(=O)Nc2ccccc21,0,0.1568269,17264 -120173,CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,0,0.2594512,10574 -120179,OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2)CC1,0,0.5359865,2985 -120201,COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC,0,0.4642987,4183 -120215,CCOC(=O)c1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1,0,0.55195385,2742 -120221,CCN(CC)C(=O)Cn1ccc(NC(C)=O)nc1=O,0,0.077865064,22505 -120222,NCC(=O)c1cccc2ccc[n+]([O-])c12,0,0.24773496,11175 -120229,CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.30570468,8565 -120233,COc1ccccc1NC(=O)Oc1cccc(OC(=O)c2ccccc2)c1,0,0.3677882,6509 -120248,CN(C)c1ccc(/C=N/NC(=O)c2cnc3ccccc3c2)cc1,0,0.6845732,1241 -120265,Cc1ccc(C#CC(C)(O)C(C)(C)C)cn1,0,0.18793139,14911 -120277,CC(=O)NCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.19339827,14511 -120286,CCCNC(=O)Nc1ccc(C)cc1C,0,0.14501278,18174 -120296,Cc1ccc(C)c(N2CCN(c3ccncc3N)CC2)c1,0,0.4466124,4544 -120306,O=C(O)/C=C/C(=O)Nc1cccc2cccnc12,0,0.35270527,6969 -120313,O=Cc1c[nH]c2ncccc12,0,0.2975942,8897 -120315,CC1(C)CC(=O)C(CC2=C(N)CC(C)(C)CC2=O)=C(N)C1,0,0.4216492,5123 -120320,Cc1cc(C)cc(NCCC#N)c1,0,0.20844047,13488 -120335,Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.5615309,2600 -120338,CC(C)c1cc(C(C)C)n2nc(N)nc2n1,0,0.16829483,16365 -120349,O=C(O)c1cc(O)ccc1N=Nc1ccccc1,1,0.23150532,12078 -120364,OCn1c2ccccc2c2ccccc21,0,0.5218304,3207 -120372,Cc1cc(=O)c2c(C)ccc(C)c2[nH]1,0,0.45899844,4292 -120381,Clc1ccc(Oc2nc3c(Cl)cccc3s2)cc1Cl,0,0.88012445,125 -120392,CCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC,0,0.14038466,18503 -120397,CCC(=O)c1ccc(OC)c(OC)c1O,0,0.30578205,8561 -120398,COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.42285118,5088 -120399,COc1ccc(OC)c(NC(=O)N2CCCC(C)C2)c1,0,0.08017315,22403 -120413,N#Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1,0,0.28331918,9494 -120424,CCOC(=O)c1nn(-c2ccccc2)cc1O,0,0.25382555,10856 -120496,CCOCc1cc(=O)[nH]c(SC)n1,0,0.13707873,18738 -120510,N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1,1,0.89879245,82 -120540,Cc1cccc2cc3cccc(C)c3nc12,0,0.6794176,1281 -120549,Oc1cccc2cnccc12,0,0.26113477,10494 -120580,COc1ccc(NC(=O)CC(C)=O)c(OC)c1,0,0.09905773,21392 -120611,CCCCNCC1CCCO1,0,0.18670005,15004 -120630,CCOP(=O)(OCC)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1,0,0.43775874,4731 -120635,Oc1ccc(N=Nc2nccs2)c(O)c1,0,0.32689908,7782 -120649,Oc1cccc2nc3ccccc3nc12,0,0.6969732,1124 -120653,O=C(Oc1ccc[nH]c1=O)c1cccc(Cl)c1,0,0.24241656,11443 -120658,Nc1ccccc1SCc1csc(-c2ccc(Cl)cc2)n1,0,0.5208068,3222 -120686,Cc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1,0,0.38977453,5895 -120701,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.29408535,9054 -120706,Cc1nc(Nc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.63629943,1650 -120717,C(=C/c1ccc2ccccc2n1)\c1ccccc1,0,0.88098466,121 -120728,Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.46154773,4240 -120730,CC(=O)Nc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.7247789,936 -120839,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1OCc1nc2ccccc2[nH]1,0,0.7779231,550 -120841,O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Br)cc1,0,0.26483214,10330 -120846,Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2)n1,0,0.6010704,2100 -120854,CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.88158494,119 -120858,NNC(=O)c1ccccc1OCc1ccccc1,0,0.28449282,9442 -120862,NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,1,0.7201534,965 -120878,CCCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.18426116,15181 -120891,COc1ccc(C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1,0,0.2238828,12532 -120918,O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C=NCCN1CCCCC1,0,0.1062143,20954 -120924,Cc1cccc(N2CN=C3SCC(=O)N3C2)c1,0,0.21803012,12904 -120928,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,0,0.23677424,11773 -120930,CCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1,0,0.25086346,11009 -120939,CN(C)c1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1,0,0.2356601,11840 -120949,Cc1ccccc1-c1nc(P(=O)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1,0,0.7670132,616 -120958,CN(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1,1,0.73590624,851 -120979,CCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)OC,0,0.13321403,19023 -121057,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Cl)cc1,0,0.3720995,6384 -121065,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.25470647,10818 -121066,C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1,0,0.39081323,5873 -121067,CCn1c(NC(=O)C(C)C)c(-c2ccccc2)c(=O)c2ccccc21,0,0.3966263,5739 -121098,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2cccnc12,0,0.3119253,8320 -121102,CCOC(=O)c1nnsc1N,0,0.2267938,12345 -121108,CCCCn1c(O)c(C(CC)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.101690695,21208 -121124,COc1cccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)c1,0,0.63706654,1642 -121140,Cc1cc(NC(=O)c2ccccc2)nc(C)n1,0,0.22885388,12233 -121146,NC(=O)Nc1n[nH]c(-c2ccccc2)n1,0,0.102683954,21141 -121153,COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1,0,0.585017,2285 -121168,COC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1,0,0.29954153,8816 -121177,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.20015313,14042 -121196,C=CCn1c(O)c(C(C)=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.23421218,11920 -121198,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.35665196,6852 -121203,C=CCn1c(O)c(C(C)=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.1569007,17259 -121205,NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O,0,0.4311355,4873 -121209,CCCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.2690378,10124 -121221,CCCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)c2ccccc21,0,0.2745071,9891 -121232,CC1CN(Cc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.19004829,14745 -121235,CCN(CC)CCN/N=C(\C)c1c(O)[nH]c(=O)[nH]c1=O,0,0.113020614,20516 -121241,C=CCn1c(O)c(C(C)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.123267315,19750 -121245,CCN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1,1,0.7994311,433 -121270,COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.47697973,3940 -121285,C/C(=N\NC(=S)Nc1ccccc1C)C1Cc2ccccc2C(=O)O1,0,0.44789186,4520 -121308,N/C(=N\OC(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.2997088,8806 -121330,COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,0,0.6025768,2083 -121334,c1ccc(CN2CCOCCOCCOCC2)cc1,0,0.23273234,12006 -121350,COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)C2C1=O,0,0.4076139,5449 -121362,COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C3C=CC=NN32)cc1,0,0.29106602,9177 -121363,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1nc2ccccc2s1,0,0.5919444,2207 -121368,CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)cc1=O,0,0.17516975,15834 -121389,Cc1cc(C)n(CC(=O)N/N=C/c2c[nH]c3ccccc23)n1,0,0.2806103,9601 -121390,CCOC(=O)/C(=N/Nc1ccc(OC)cc1)N1CCCc2ccccc21,0,0.40911993,5402 -121398,CCOc1ccc(N=C(C)C2=C(O)c3ccccc3C2=O)cc1,0,0.7738202,579 -121407,COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1,0,0.5918736,2208 -121430,CCCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21,0,0.8479654,231 -121433,NC1=NC(c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1,0,0.46513122,4168 -121455,C/C(=N\Nc1ccc2nncn2n1)c1ccc(Br)s1,0,0.26513323,10314 -121468,O=C(Nc1ccccc1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2,0,0.4115217,5340 -121473,Cc1ccccc1CN1C(=O)CS/C1=N/N=C/c1ccco1,0,0.46210974,4228 -121504,Cc1ccnn1CC(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.27783638,9750 -121509,COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O,0,0.43597537,4770 -121516,CCC(=Nc1cccc(C(F)(F)F)c1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.34935147,7061 -121525,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1,0,0.5254296,3151 -121566,O=c1oc2ccccc2nc1/C=C(\O)c1ccc(Br)cc1,0,0.7688102,602 -121570,CC(C)(CO)Nc1nc(Cl)nc(NC2CCCCC2)n1,0,0.35987914,6760 -121581,CCOC(=O)CON1C(=O)C(=O)N(OCC(=O)OCC)[C@H]2CCCC[C@H]21,0,0.08754809,22064 -121584,CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1,0,0.2404232,11551 -121585,CCN(CC)CC(=O)N1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1,0,0.21132818,13292 -121595,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1c(F)cccc1F,0,0.2248987,12470 -121596,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.35437992,6916 -121629,CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2F)C1(C)C,0,0.33374688,7567 -121632,O=C(/C=C/c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.47623017,3956 -121651,Fc1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.2154465,13048 -121660,Cc1ccc(/C(O)=C/c2nc3cc(C)ccc3oc2=O)cc1,0,0.7070676,1050 -121671,COc1ccc(/C=N/NC(=O)c2cnccn2)c(OC)c1OC,0,0.5384928,2948 -121690,COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)cc2=O)cc1,0,0.35207722,6991 -121693,Cc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C,0,0.14600837,18081 -121699,Cn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.16789146,16396 -121706,CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.31810698,8112 -121713,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1,0,0.50158864,3530 -121737,COc1ccc(NC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.2252761,12447 -121745,O=C(Nc1cccc(Cl)c1)N1N=CCC1c1ccccc1,0,0.26344478,10402 -121752,Cc1nn(C)cc1/C=N/NC(=O)c1ccco1,0,0.13702129,18741 -121756,COC(=O)c1ccccc1N=Nc1c(C)n[nH]c1C,0,0.39506075,5776 -121762,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(C)c1=S,0,0.46555138,4157 -121799,COc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.1536376,17509 -121837,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccco1,0,0.22651933,12360 -121842,Cc1cccc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1,0,0.22536136,12443 -121845,CN1CCN(c2ncc3c(n2)CC(c2ccccc2F)CC3=O)CC1,0,0.3995805,5667 -121853,N#CCC(=O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.6809428,1268 -121858,Cc1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c(Br)c1,0,0.52879924,3103 -121904,COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O,1,0.9394068,22 -121905,CC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.21496075,13071 -121914,NC(=O)c1ccc(Cl)c2ccccc12,0,0.35093004,7016 -121931,O=[N+]([O-])c1ccc2[nH]c3nc4ccccc4nc3c2c1,0,0.74742967,763 -121940,CCOC(=O)c1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.16986826,16237 -121946,Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1,0,0.35675982,6848 -121957,Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24572274,11270 -121963,NC(=O)c1nnsc1-c1ccc(-c2snnc2C(N)=O)cc1,0,0.38290656,6077 -121973,CC(C)CCCC(C)CCOC(=O)CN1CCCC1,0,0.2223495,12625 -121982,Nc1ccccc1SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.42195645,5117 -121983,Cc1cc(S(N)(=O)=O)c(N)c(S(N)(=O)=O)c1,0,0.26075134,10508 -122023,CC(=O)c1c(COC(=O)c2ccccc2Cl)nc2ccccc2[n+]1[O-],0,0.42451665,5046 -122034,CCOC(=O)C1(C)C=C(Nc2cccc(OC)c2)C(=O)N1c1ccccc1,0,0.22541185,12437 -122035,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],0,0.75731355,688 -122047,Cc1ccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)cc1,0,0.24475959,11326 -122064,CN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O,0,0.48132282,3851 -122073,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1,0,0.46909907,4083 -122079,Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O,0,0.6443674,1576 -122080,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CC(C)OC(C)C1,0,0.1212648,19923 -122084,CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19467968,14418 -122085,COc1ccc(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)cc1,0,0.50131565,3536 -122089,COc1ccccc1N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.5053275,3451 -122100,CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O,0,0.25173268,10969 -122112,CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.4284043,4950 -122114,COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1,0,0.74633026,770 -122117,COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1O,0,0.42415094,5060 -122121,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1,0,0.5132907,3337 -122130,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14281015,18340 -122140,Cc1ccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)cc1,1,0.6959665,1139 -122156,Cc1cc(=O)n2[nH]c(CCC(=O)O)nc2n1,0,0.067381844,22824 -122161,CCCCCCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.27006996,10076 -122226,COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1,0,0.45993876,4269 -122230,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1,0,0.51416117,3316 -122259,CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(O)c12,0,0.59246886,2201 -122260,CN1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1,0,0.13841875,18645 -122266,CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(CN(C)C)c12,0,0.5684783,2512 -122302,Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.6845391,1242 -122341,COc1ccc(-c2csc(C3CCOC(C)C3)n2)cc1,0,0.2514993,10974 -122353,O=[N+]([O-])c1ccc(-c2cn3c(n2)CCC3)cc1,0,0.3299134,7690 -122363,CCCC(=O)c1ccc(CP(=O)(OCC)OCC)o1,0,0.2161134,13017 -122380,CC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C,0,0.73628354,849 -122387,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1C,0,0.21941015,12802 -122389,COC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-],0,0.32156625,7971 -122410,Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1C,0,0.3753815,6296 -122427,CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1,0,0.12966135,19267 -122433,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.09163319,21827 -122438,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1,0,0.42068177,5143 -122444,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O,0,0.27277315,9969 -122453,CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.57205415,2451 -122470,CC1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)C1,0,0.040127497,23248 -122479,CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.13852909,18632 -122496,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)cc1,0,0.4319973,4858 -122505,CN(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.42305267,5082 -122521,COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.2819187,9544 -122551,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.20792529,13528 -122588,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.04839825,23168 -122607,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.33789107,7427 -122614,CCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O,0,0.10666112,20933 -122615,COc1ccc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c(OC)c1,0,0.88763624,103 -122635,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.08098296,22363 -122646,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)s1,0,0.44630796,4553 -122654,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C,0,0.52110964,3214 -122692,CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1,0,0.3324906,7615 -122737,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.44423604,4599 -122768,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1,0,0.54467344,2855 -122769,CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1,0,0.3291616,7712 -122775,CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.41086164,5359 -122785,CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cc(C)ccc3C)CC2)c1,0,0.4688045,4088 -122824,CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1,0,0.38099405,6129 -122838,Cc1ccnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1,0,0.1991072,14116 -122866,CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3CC)sc2c1,0,0.27419248,9913 -122884,CCCC(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.09580439,21593 -122898,COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1,0,0.25916913,10594 -122941,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1,0,0.0902843,21906 -122961,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)c3nc12,1,0.91414344,58 -122962,Cc1ccc(C(c2nnnn2CCC(C)C)N2CCN(C)CC2)cc1,0,0.13583924,18820 -122988,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1,0,0.11757825,20215 -123010,Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1,0,0.18865663,14853 -123034,O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1ccccc1F,0,0.28671715,9339 -123041,COc1cccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)c1,1,0.4234243,5074 -123046,O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccnc1)C(=O)C1COc2ccccc2O1,0,0.21286276,13196 -123051,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)C)c1OC,0,0.16595526,16566 -123053,CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.11824707,20159 -123103,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC,0,0.40514162,5509 -123116,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.10188047,21197 -123152,COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)ccc1O,0,0.17322245,15973 -123207,COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC,0,0.25963375,10564 -123219,CC(=O)Nc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.19564058,14338 -123239,COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.22461706,12485 -123243,CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1,0,0.111289814,20624 -123277,O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.24701129,11207 -123332,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1O,0,0.22164172,12670 -123359,COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F,0,0.5907387,2219 -123371,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1,0,0.25377712,10858 -123400,COc1ccccc1C(=O)N1CCCC(c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)C1,0,0.48103756,3856 -123403,Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C,0,0.15743758,17227 -123413,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1,0,0.104467444,21042 -123423,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.10435704,21053 -123426,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC,0,0.67961794,1279 -123431,O=C(Nc1ccccc1F)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.26790488,10175 -123437,CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1,0,0.31183156,8325 -123461,COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccnc1,0,0.18437952,15173 -123464,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1,0,0.8273703,314 -123476,CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.094128594,21690 -123518,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1,0,0.6921109,1176 -123520,COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.30553016,8577 -123521,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1,0,0.1282914,19374 -123525,CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.18007272,15470 -123531,O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2F)CC1)c1ccccc1F,0,0.14042383,18498 -123537,CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.45334658,4411 -123568,C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(C)NC(=O)c1cccs1,0,0.19635038,14291 -123604,Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O,0,0.27114707,10028 -123618,CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.33708498,7453 -123631,CCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC,0,0.29450282,9037 -123632,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1,0,0.14099473,18463 -123638,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.2932881,9079 -123639,COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.097272865,21489 -123660,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.16328654,16774 -123663,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1,0,0.70894456,1036 -123680,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)OCCO2,0,0.28573632,9391 -123730,O=C(NC1CCN(Cc2nnnn2CCc2ccccc2)CC1)c1ccccc1F,0,0.17644982,15736 -123764,Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1,0,0.11680073,20273 -123771,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1C,1,0.53225493,3045 -123815,Cc1ccccc1C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.11791736,20188 -123828,COCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.07885236,22459 -123869,Fc1ccc(C2=CC(c3ccco3)n3nnnc3N2)cc1,0,0.53160125,3062 -123878,CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12,0,0.2690495,10123 -123892,CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.323216,7904 -123895,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)cc1OC,0,0.4920925,3671 -123920,CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1,0,0.63773537,1637 -123933,CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-],0,0.2685455,10139 -123950,COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1OC,0,0.4057605,5495 -123982,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(Br)cc1,0,0.37762925,6229 -123986,CC(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.41832376,5188 -123989,CC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.20266767,13868 -124004,Cc1cc(C)c2oc(C(=O)N(Cc3ccccc3)c3ccccn3)cc(=O)c2c1,0,0.44568086,4574 -124009,CC(=O)Nc1nc(CC(C)C)cc(-c2ccccc2)c1C#N,0,0.61946595,1877 -124023,COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.35484183,6901 -124032,NNC(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1,0,0.18848483,14864 -124046,CNC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,0,0.18341877,15240 -124056,CCOC(=O)c1c(CC(C)C)csc1/N=C/C1=C(O)CCCC1=O,0,0.5250624,3157 -124062,CCOC(=O)c1c(/N=C/C2=C(O)CC(C)(C)CC2=O)sc2c1CCCC2,0,0.23626871,11803 -124069,CC(C)CC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.20533693,13708 -124079,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCC(C(=O)OCC)CC3)c12,0,0.1673974,16445 -124094,C=CCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,0,0.74168396,802 -124112,COc1cc(OC)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.37466308,6320 -124117,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S,0,0.23262154,12014 -124124,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2cccnc2)s1,0,0.15842971,17154 -124150,CCC(C)[C@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2,0,0.5208186,3221 -124151,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.6200415,1864 -124158,CCOCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23068796,12133 -124170,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.07554023,22589 -124171,Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)nc1,0,0.8750255,141 -124188,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1,0,0.19703762,14246 -124190,NC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1,0,0.22181109,12654 -124192,O=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.38780484,5944 -124204,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2,0,0.34636635,7169 -124218,O=C(NC1CC1)C1=C[C@@H](c2c[nH]c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.65196294,1506 -124219,CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.18658632,15016 -124227,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCN(C)C,0,0.12999615,19244 -124253,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1,0,0.38011461,6157 -124265,CC/C(=N\NC(N)=O)c1ccc(OC(F)F)cc1,0,0.19481415,14404 -124266,O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1,0,0.15413184,17469 -124274,CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)C1,0,0.7142637,999 -124291,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.086155176,22130 -124295,O=C(c1cc(C(=O)N2CCOCC2)c2nc3ccccc3n2c1)c1ccccc1O,0,0.578424,2378 -124296,O=c1[nH]c(-c2ccc(O)cc2)nc2scc(-c3cccs3)c12,1,0.82862175,306 -124305,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)O,0,0.69663996,1129 -124320,Nc1nnc(SCC(=O)NC2CCCc3ccccc32)s1,0,0.22365962,12549 -124339,CCCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.0819741,22323 -124350,O=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12,0,0.38103127,6126 -124366,CCN(CC)c1nc2ccccc2[nH]c1=O,0,0.25848082,10621 -124377,C=C(C)CNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.34795853,7118 -124393,CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.099999025,21334 -124404,O=C(O)COc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.30020607,8784 -124405,CC(=O)Nc1cccc(OCC(=O)Nc2sccc2C(N)=O)c1,0,0.11530195,20365 -124421,COc1cccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)c1,1,0.22753008,12301 -124430,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1,0,0.35705343,6842 -124436,CCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2654983,10293 -124441,O=C(Nc1nnc(C2CC2)s1)c1n[nH]c(=O)c2ccccc12,0,0.24384119,11365 -124474,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.54371005,2875 -124490,O=C(O)CNS(=O)(=O)c1cccc(Cl)c1,0,0.10702592,20912 -124496,CCOc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.13283561,19047 -124525,CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.47270715,4019 -124544,Cn1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.11908502,20096 -124548,O=C1CN(C(=O)COc2ccc(F)cc2Cl)c2ccccc2N1,0,0.3308649,7665 -124577,O=C(O)CCCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.15819593,17163 -124583,CCOC(=O)c1cc(C#N)c(SCC(N)=O)[nH]c1=O,0,0.16995175,16230 -124588,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(O)cc1,0,0.27601933,9830 -124621,CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17204522,16072 -124636,O=C1CC(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1,0,0.12051992,19982 -124675,Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](CO)C(C)C)cc3nn1-2,0,0.32280982,7916 -124679,Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](C)CO)cc3nn1-2,0,0.34342217,7249 -124687,O=C(O)COc1ccc(F)cc1Br,0,0.16171303,16898 -124715,CCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.11883526,20119 -124741,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1O,0,0.43887538,4715 -124755,NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1,0,0.40773615,5446 -124820,COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1,0,0.21158728,13273 -124822,CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1,0,0.60943943,1996 -124826,CCOc1cc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O,0,0.41763815,5209 -124841,Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\N)c1O,0,0.6941185,1157 -124842,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCC4)c(=O)c3c2)cc1,0,0.23169535,12067 -124844,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1,0,0.1292644,19297 -124868,O=C(O)c1ccc(N/N=C2/CCCc3ccccc32)cc1,0,0.3671776,6528 -124889,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O,0,0.2723117,9992 -124903,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2,1,0.78903544,490 -124907,COc1cccc(NC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(OC)c2)c1,0,0.7566138,695 -124916,COc1ccc(N2CCN(C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1,0,0.23592585,11822 -124924,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OC)ccc2OC)c1C,1,0.6733515,1341 -124929,COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc(OC)c1OC,0,0.12951532,19284 -124952,COCCNc1ncnc2c1[nH]c1ccccc12,0,0.41226557,5322 -124957,O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1,0,0.40011677,5651 -124964,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.1908052,14693 -125001,COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O,0,0.44567102,4576 -125028,COc1cccc(N2C(=O)[C@H]3C(C(=O)c4cnccn4)=NN[C@H]3C2=O)c1,0,0.19040543,14714 -125035,COc1ccc(C(=O)Cn2c(=N)n(C)c3ccccc32)cc1,0,0.45171532,4451 -125039,CCCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1,0,0.5735495,2439 -125042,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1Cl,0,0.22317599,12575 -125043,C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O,1,0.4710513,4051 -125068,CS(=O)(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1,0,0.2000659,14050 -125084,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21,0,0.1541875,17464 -125089,Cc1cc(C)nc(N/N=C/c2cn[nH]c2-c2ccccc2)n1,0,0.570709,2477 -125106,NC(N)=NCC(O)CN(c1ccccc1)c1ccccc1,0,0.30890247,8455 -125141,CC(/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1,0,0.4880486,3740 -125147,NC(=O)C1(c2ccccc2)CCC(=O)N1c1ccccc1,0,0.21065907,13327 -125155,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccccc1,0,0.8072467,397 -125156,N#CCC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12,1,0.8117142,378 -125175,Oc1c(/C=N/c2ccccn2)sc2ccccc12,0,0.6482314,1539 -125190,COc1ccc(C2CC3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N)cc1,0,0.40122882,5617 -125197,O=S(=O)(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccccc1,0,0.68199074,1261 -125206,O=c1cc(/N=C/c2coc3cc(Br)ccc3c2=O)[nH]c(=S)[nH]1,0,0.45510024,4378 -125212,O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.12344376,19735 -125284,Cc1cccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1,1,0.51455456,3312 -125285,O=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1,0,0.05377767,23109 -125297,CC1=NNC(=O)C1C(c1cccc(O)c1)C(C#N)C#N,0,0.3527342,6968 -125301,CC/C(=N\NC(=O)c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.34895545,7073 -125328,CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1,0,0.24537414,11298 -125339,Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C,0,0.62223905,1829 -125352,O=c1[nH]c2ccccc2nc1C(Nc1ccccc1)c1ccccc1,0,0.775899,564 -125358,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Br)c1O,0,0.32815537,7746 -125359,NC(=O)N/N=C/c1coc2ccc(O)cc2c1=O,0,0.35726926,6838 -125376,O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.34675142,7160 -125401,O=C(CCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1,0,0.41763282,5210 -125409,Cc1ccccc1NCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.44907233,4494 -125428,COc1ccc2c(c1)c(C(=O)O)c(C)n2-c1ccccc1,0,0.32030225,8023 -125435,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21,0,0.70321864,1075 -125442,COc1ccccc1NC(=O)c1c(C)nc2ccccc2c1C(=O)O,0,0.39806196,5706 -125457,COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)ccc1O,0,0.6036651,2070 -125463,O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1,0,0.33169886,7635 -125482,CN(C)c1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1,0,0.38212305,6097 -125497,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1,0,0.43148372,4866 -125539,O=C(O)c1ccc[nH]c1=S,0,0.083959654,22240 -125547,O=C1N/C(=N/N=C/c2ccc(O)cc2)SC1Cc1ccccc1,0,0.7278116,913 -125562,Cn1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.17200878,16078 -125577,O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.39548725,5770 -125584,O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl,0,0.47992912,3883 -125604,Nc1nc(NCC2CCCO2)nc(Nc2ccccc2F)c1[N+](=O)[O-],0,0.35056394,7030 -125643,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)s2)cc1,0,0.3521426,6988 -125644,CN(C)c1cc(Nc2ccc(O)cc2)c([N+](=O)[O-])c2nonc12,0,0.57482934,2422 -125744,CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.24930172,11088 -125747,CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C(C)C)CC2)c([N+](=O)[O-])c1,0,0.30210656,8692 -125752,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(-c2ccccc2)n[nH]1,0,0.24076624,11534 -125765,CCCCOCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2631762,10410 -125766,O=C1CN(C(=O)COC(=O)c2ccccc2O)c2ccccc2N1,0,0.21059605,13331 -125774,O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12167199,19891 -125790,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.7508936,737 -125799,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C,0,0.101567924,21223 -125802,Cc1ccccc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.21098265,13307 -125821,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.16345811,16763 -125824,N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.124102555,19679 -125826,O=C(O)CC(SCC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.10514647,21012 -125827,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(C#N)cc2)c1,0,0.12265177,19804 -125828,C/C(CCC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.11018113,20707 -125843,CN1/C(=C\C(=O)COC(=O)c2ccccc2O)C(C)(C)c2ccccc21,0,0.5468237,2821 -125849,COc1cc(/C=N/N(C)C)cc(Br)c1O,0,0.4907959,3694 -125855,CC(OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.096925594,21521 -125859,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.23456979,11901 -125863,O=C(N=Nc1c(O)[nH]c2ccc(F)cc12)C1COc2ccccc2O1,0,0.5816894,2333 -125891,CN(Cc1ccccc1)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.3150478,8216 -125894,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1,0,0.1824905,15302 -125906,C=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3123313,8305 -125926,COc1cccc(/C=N/NC(=O)NC2CCCCC2)c1O,0,0.28046775,9611 -125933,COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.08711127,22084 -125935,CC(=O)NC(CC(=O)O)c1ccccc1,0,0.09974992,21347 -125940,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)NCCCl)c1,0,0.2949108,9024 -125945,CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F,0,0.2870391,9331 -125953,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.061804347,22952 -126019,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)o1,0,0.20074292,13999 -126046,COc1cc2c(C(=O)NCCCN3CC(C)CC(C)C3)cn(CC(C)C)c(=O)c2cc1OC,0,0.24602564,11256 -126091,CCn1cc(C(=O)NCCN(C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.19368221,14494 -126159,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.18513645,15120 -126164,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1F,0,0.15020186,17774 -126196,CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)c1cccc(C)c1,0,0.23935334,11618 -126197,CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1,0,0.5419977,2897 -126198,COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.15166041,17675 -126206,O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1,0,0.41218048,5325 -126212,CC(C)(C)c1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.31080726,8367 -126225,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.15490095,17422 -126233,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.16812335,16381 -126234,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1,0,0.17747669,15662 -126255,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1,0,0.4557322,4364 -126256,CCOC(=O)N1CCN(C(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)CC1,0,0.1209934,19949 -126257,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3Cl)c(C)o2)c1,0,0.24044234,11549 -126276,COc1ccc(N2CCN(C(CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1,0,0.21467769,13089 -126280,CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1,0,0.49756348,3595 -126295,COc1ccc(N2CCN(CCNC(=O)c3ccc(NC(=O)C4CCCO4)cc3)CC2)cc1,0,0.2105754,13333 -126302,COc1ccccc1N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.18432893,15177 -126329,COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.16006817,17016 -126351,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.18938684,14805 -126360,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1,0,0.0645628,22892 -126388,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(Cl)cc1,0,0.38803804,5937 -126389,c1ccc(-c2ccc(CN3C[C@@H]4C(c5ccccc5)C5(c6ccccc6)CC4(C5)[C@H]3c3ccccc3)cc2)cc1,0,0.75965184,673 -126408,CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O,0,0.10054878,21295 -126419,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.6203185,1859 -126425,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.69809526,1118 -126433,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1,0,0.24303421,11407 -126444,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.6554019,1476 -126521,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,1,0.12397092,19690 -126523,NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.799417,434 -126559,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.11506952,20382 -126562,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.10366403,21090 -126563,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.09365268,21721 -126579,COc1cc2c(cc1O)C(Cc1ccc(O)cc1)[N+](C)([O-])CC2,0,0.5824945,2319 -126617,CC1(C)[C@@H](O)CC[C@]2(C)C3C(O)C=C4[C@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12,1,0.6518199,1510 -126632,CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.25473362,10814 -126652,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO,0,0.21999511,12770 -126690,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCOC,0,0.18067224,15428 -126717,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCCO,0,0.2093521,13424 -126748,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(c3ccccc3)C=C2C1=O,0,0.33411914,7556 -126783,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C,0,0.16823213,16373 -126788,CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.22997822,12176 -126789,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O,0,0.3107738,8368 -126790,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccccc3)C=C2C1=O,0,0.4020722,5595 -126795,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.237416,11733 -126822,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1nccn1C,0,0.3622571,6688 -126875,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,0,0.53833044,2950 -126879,Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc12,1,0.85389984,208 -126899,O=[N+]([O-])c1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1,0,0.52201164,3205 -126901,COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.7697146,596 -126904,Brc1cnc2nc(SC/C=C/c3ccccc3)[nH]c2c1,0,0.4590418,4290 -126918,CC(C)CCn1c(=O)[nH]c2ccccc21,0,0.18959446,14787 -126919,NCCCCCC(=O)N/N=C/c1ccc2nccnc2c1,0,0.45902357,4291 -126954,CCOC(=O)CSc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.44848284,4505 -126969,O=C(O)c1ccc(N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1,1,0.86635697,165 -126970,Cc1cc(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1C,0,0.37877065,6196 -127006,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2cscn2)c(O)c1,0,0.7403179,818 -127010,NNC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,1,0.89375097,94 -127011,CC(C)Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C,1,0.21100548,13304 -127015,O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1,0,0.6510588,1515 -127028,Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12,0,0.50843406,3406 -127030,COc1ccc(CC(=O)NNC2=Nc3cccc4cccc2c34)cc1OC,0,0.7599345,670 -127031,Cc1nc(SCC(N)=O)c(C#N)c(C)c1C,0,0.36358535,6646 -127033,O=C1NC(=S)N/C1=C\c1cccnc1,0,0.36615238,6561 -127041,N#C/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=S,0,0.26514778,10312 -127042,CCc1c(C)nc(SCC(=O)NNC(=O)Cc2ccc(OC)cc2)[nH]c1=O,0,0.22566274,12420 -127091,COCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3,0,0.89570475,90 -127115,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.39631358,5746 -127118,COc1ccc(Cc2c([O-])[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.24157295,11485 -127126,CC(=O)C1=C(O)C(=O)N(c2cccnc2)C1c1cccc([N+](=O)[O-])c1,0,0.13033108,19228 -127127,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccs1,0,0.72672004,924 -127140,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccccc1,0,0.14046738,18491 -127150,Cc1nc(N2CCOCC2)[nH]c(=O)c1C(O)C(Cl)(Cl)Cl,0,0.16459224,16685 -127167,CC(C)=NNC(=O)C1=NNC(=O)C1,0,0.15152077,17684 -127169,O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1,0,0.63087183,1725 -127175,CCCNC(=O)c1ccc2c(=O)c(O)c(C)[nH]c2c1,0,0.2115641,13274 -127176,COCCNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.13896957,18597 -127178,c1ccc(Nc2ncnc3[nH]ncc23)cc1,0,0.30066723,8762 -127229,Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1,0,0.19244424,14572 -127234,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.07264443,22677 -127251,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(OC)cc3)[nH]c2c1,0,0.39332268,5819 -127252,NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)o2)cc1,0,0.7600814,667 -127264,Cn1c(=O)cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]c1=O,0,0.31700402,8152 -127267,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3)cc2)cc1,0,0.6994939,1103 -127281,O=C1NC(=Nc2cccnc2)S/C1=C/c1ccc(F)cc1,1,0.77745515,555 -127283,CCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.32593265,7810 -127292,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2ccccc2)c1O,0,0.6522154,1503 -127314,COc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1,0,0.6261934,1773 -127335,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1,0,0.15987863,17035 -127339,COc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.48996451,3713 -127341,N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1,0,0.6315234,1714 -127365,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O,1,0.34416917,7225 -127366,Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.30843428,8474 -127380,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1,0,0.1996054,14085 -127412,Cc1ccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc2c1,1,0.82308716,325 -127414,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3C(O)C(O)C(O)CO,0,0.19309767,14528 -127438,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.53443605,3011 -127454,CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,0,0.32278588,7919 -127478,O=C(NCc1ccco1)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.20605668,13660 -127490,Cc1ccc(CN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1,0,0.10774398,20865 -127494,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1,0,0.3633619,6660 -127498,CC(C)(C)c1cc2nc(N)nc(N)n2n1,0,0.3065854,8530 -127516,Nc1cccnc1Oc1ccc(F)cc1,0,0.2888292,9265 -127527,COc1ccccc1NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.56602776,2536 -127531,Cc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.21932963,12807 -127534,OC1(c2ccc(Cl)cc2)CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1,0,0.70195776,1084 -127551,CCc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.75556093,701 -127553,CCOC(=O)N1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.115606174,20346 -127565,Cc1ccc(NNC(=O)c2cc(C)on2)c(C)c1,0,0.496441,3605 -127573,Cc1cc(C)cc(NC(=O)N(C)Cc2ccccc2)c1,0,0.26804274,10170 -127574,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1,0,0.28272578,9513 -127581,Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccn3)CC2)cc1,0,0.34792367,7120 -127592,COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,0,0.43386546,4822 -127597,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F,0,0.5305818,3079 -127599,O=C(Nc1ccc(F)cc1)Nc1ccccc1N1CCCCC1,0,0.6194758,1874 -127600,Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCCCC2)c1,0,0.69281405,1167 -127646,O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1Oc1ccccc1,0,0.5624049,2587 -127649,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.4978601,3592 -127657,COc1cccc(C(=O)/C(C#N)=N/Nc2cccc(-c3ccnc(C)n3)c2)c1,0,0.6824508,1256 -127674,N#CCSc1nc2ccccc2o1,0,0.35203493,6994 -127675,N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccccc1Cl,0,0.26925832,10114 -127682,CC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N,0,0.46470642,4175 -127707,O=C(Nc1ccc(F)cc1F)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.27091122,10041 -127716,Cc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1,0,0.095103204,21634 -127718,Cc1cc(C)n2ncc(/C(N)=N/OC(=O)Nc3ccccc3)c2n1,0,0.25957453,10566 -127720,COc1ccc(OCC(O)CNC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.3277365,7757 -127732,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1,0,0.22647758,12363 -127744,CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1,0,0.19372258,14493 -127760,Cn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C,0,0.2435587,11384 -127767,O=C(CCCO)NC1Cc2ccccc2C1,0,0.15121181,17702 -127779,O=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccc(F)cc1,0,0.16562039,16595 -127796,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.17549942,15813 -127797,CC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.45923635,4285 -127798,Cc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1Cl,0,0.8054838,402 -127818,CCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1,0,0.5651363,2548 -127822,COc1ccc(C(=O)NCCCOc2cccc(NC(C)=O)c2)cc1,0,0.17965169,15502 -127844,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.047710508,23177 -127860,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nc2ccccc12,0,0.7929056,474 -127887,Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1,0,0.27066898,10050 -127908,COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N,0,0.30389878,8636 -127928,CCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1,0,0.341578,7307 -127940,O=S(=O)(c1ccc(F)cc1)N1CCCC1c1cccnc1,0,0.16705818,16477 -127944,O=C(Nc1ccc(F)cc1)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.37697482,6248 -127950,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.5344795,3009 -127975,CCCc1cc(=O)c2ccc(OCC(C)=O)cc2o1,0,0.20569268,13681 -128005,O=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.09717767,21497 -128023,CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O,0,0.49037382,3700 -128037,CCCCn1cc([N+](=O)[O-])nc1C,0,0.22167332,12665 -128045,O=c1[nH]nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1C1CCCCC1,0,0.12959518,19276 -128068,CC(C)(C)C(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1,0,0.2536083,10866 -128069,NC(=O)Nc1cc(Cl)ccc1Cl,0,0.30045027,8771 -128090,Cc1cccc(-c2nc(C)cc(=O)[nH]2)c1,0,0.25217387,10952 -128097,Cc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.23399653,11932 -128107,COc1ccc(C(=O)N/N=C\c2coc3ccccc3c2=O)cc1,0,0.423225,5078 -128111,Nc1ncnc(Nc2ccccc2Cl)n1,0,0.26508227,10318 -128114,CCN(CC)C(=O)c1ccc(-c2cccs2)s1,0,0.24520281,11305 -128119,N#Cc1c(N2CCOCC2)nsc1-c1ccc(C(F)(F)F)cc1,0,0.6091292,2004 -128154,COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC,0,0.42951286,4915 -128157,O=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,0,0.16825968,16368 -128189,Cc1nn(-c2cc(C(F)(F)F)ccn2)c(=O)o1,0,0.16389707,16732 -128199,CC(C)(C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.60426885,2063 -128221,COc1ccc(Nc2cc(=O)n(-c3ccccc3)c3c2c(=O)n(C)c(=O)n3C)cc1,0,0.37157375,6403 -128224,Cc1ccc(Sc2ncccc2NC(=O)c2ccccc2Cl)cc1,0,0.68264776,1252 -128227,O=C(CC(C(=O)O)c1ccccc1)c1cccs1,0,0.4021477,5593 -128236,Nc1nnc(SCc2c(F)cccc2Cl)s1,0,0.25156206,10973 -128237,CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.30618575,8547 -128246,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccccc1,0,0.34144932,7312 -128251,Clc1cncc(Cl)c1N/N=C/c1ccccc1,0,0.6368354,1643 -128256,Cc1cc(C)c2c(=O)c(C#N)coc2c1,0,0.5941905,2176 -128269,CCOC(=O)Cc1csc(N/N=C/c2ccc(Cl)cc2)n1,0,0.463961,4189 -128302,CC(C)(C)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.16003354,17022 -128304,CC(C)(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.20925814,13430 -128317,S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,0,0.40770814,5447 -128322,CN(C)NC(=S)Nc1cccc(Cl)c1,0,0.28039962,9614 -128333,Clc1ccccc1CN1CCN(c2cccc3[nH]ccc23)CC1,0,0.5278347,3121 -128354,FC(F)(F)c1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1,0,0.52272415,3194 -128356,Cc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1,0,0.40345874,5558 -128368,CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.42420894,5058 -128397,COC(=O)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.22862107,12242 -128399,CN(C)C(=S)c1ccccc1,0,0.22659282,12355 -128404,Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.55794394,2643 -128412,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,0,0.48051742,3866 -128449,CCOc1ccc(/C=N/NC(=S)NC2CC3C=CC2C3)cc1,0,0.63371515,1681 -128465,CC(C(=O)NN)n1nnc(N2CCOCC2)n1,0,0.11491434,20389 -128466,CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1,0,0.19105051,14672 -128479,Cc1ccc(NC(=S)N2CCCCCC2)cc1,0,0.19214523,14595 -128488,CN(C)NC(=S)Nc1cccc(C(F)(F)F)c1,0,0.27096668,10035 -128517,CCCCNC(=S)Nc1ccc(F)cc1,0,0.26341188,10403 -128518,CCOC(=O)C(c1ccccc1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1,0,0.52099615,3218 -128519,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NN,0,0.2679721,10174 -128520,Cc1ccnc(NC(=O)CSc2ccccn2)c1,0,0.13835612,18649 -128525,COc1cc(NC(N)=S)c(OC)cc1Cl,0,0.29956403,8813 -128562,Cc1cc(OCC(=O)N(C)c2ccccc2)cc2c1C(=O)CC(C)(C)O2,0,0.27735746,9770 -128578,Cc1cc(C)c(NC(=S)NCCO)c(C)c1,0,0.2185199,12859 -128579,Cc1ccc(NC(=S)N(C)C)cc1C,0,0.24084674,11526 -128590,Cc1nc(SCc2c(Cl)cccc2Cl)nc(OC(=O)N(C)C)c1C,0,0.4505677,4467 -128616,Cc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1,0,0.32634327,7796 -128623,COCc1cc(OC(=O)N(C)C)nc(-c2ccccc2)n1,0,0.14678264,18027 -128641,Cc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1,0,0.43519846,4787 -128650,CSc1cccc(NC(N)=O)c1,0,0.1648102,16663 -128651,COC(=O)c1ccccc1NC(=S)N(C)C,0,0.19497952,14389 -128701,Cc1nc(Sc2ccc(Br)cc2)c(C#N)c(C)c1[N+](=O)[O-],1,0.81515306,359 -128721,c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1,0,0.50290555,3499 -128738,CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,0,0.16760309,16420 -128746,NCCCC[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1,0,0.16723965,16464 -128747,CC(C)(C)CN1C(=O)C(=O)NC[C@H]1Cc1ccc(O)cc1,0,0.22894575,12227 -128758,CCCC[C@@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.28843465,9284 -128776,CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(Br)c2C1,0,0.25664198,10722 -128800,Cc1ccc(NNC(=O)c2ccno2)cc1Cl,0,0.20376696,13793 -128806,CC(O)[C@H]1CNC(=O)C(=O)N1CC1CCCCC1,0,0.18385555,15206 -128810,O=C(CCN1CCC(c2ccc(Cl)s2)=N1)c1ccc(Cl)s1,0,0.6479904,1543 -128832,COC(=O)c1scc(C)c1NC(=O)/C=C/C(=O)O,0,0.25870556,10614 -128840,CCOC(=O)CC1Sc2ccccc2NC1=S,0,0.24325806,11396 -128845,Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1,0,0.18539728,15102 -128857,Cc1c([N+](=O)[O-])c(C/C=N/O)nn1C,0,0.2255567,12431 -128874,Cn1nccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.25310287,10890 -128878,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1ccco1,0,0.46786457,4112 -128902,CCOC(=O)C(=CNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC,0,0.25475544,10811 -128923,COC(=O)c1cccc(NC(=O)C(C)(C)C)c1,0,0.18166144,15348 -128929,O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc23)C1=O,0,0.32738575,7768 -128966,CC(=O)c1cnn(-c2ccc(Cl)cc2)c1C,0,0.31599882,8180 -128967,COc1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1,0,0.53542304,2998 -128969,Cc1nn(C)c(C)c1NC(=O)/C(C#N)=C\N(C)C,0,0.29620892,8961 -128991,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1,0,0.49566823,3615 -129106,Cc1cccc(NC(=S)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1,0,0.32108343,7992 -129123,COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12,0,0.3172255,8142 -129129,Cc1cc(C(=O)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1C(C)(C)C,0,0.27152237,10021 -129136,CCCc1c(C(=O)Nc2cc(C(C)(C)C)on2)cnn1-c1ccccc1,0,0.37280315,6362 -129147,COc1ccc(-c2[nH]ncc2CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.7096077,1030 -129192,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1,0,0.2178579,12918 -129223,O=C(O)CSCC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.1588646,17116 -129242,Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1,0,0.14950296,17828 -129250,Cn1nccc1NS(=O)(=O)c1ccc(F)cc1,0,0.1803996,15441 -129301,CC(C)(C)c1ncc(S(=O)(=O)c2ccc(C(F)(F)F)cn2)c(N)n1,0,0.43187803,4861 -129330,CN(C)/C=C/C(=O)c1ccc(F)cc1F,0,0.7245452,940 -129346,CCCc1cc(=O)c2c(O)cccc2o1,0,0.2987515,8861 -129367,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(N)=O,0,0.28822535,9294 -129376,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCCCN1CCOCC1,0,0.1554754,17377 -129387,O=C(NNc1ccc(Cl)cc1)c1c(F)cccc1Cl,0,0.47691745,3941 -129408,COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/O,0,0.3114849,8340 -129416,Fc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,0,0.34542185,7191 -129426,CCOC(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12,0,0.25452077,10827 -129428,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1cccnc1,0,0.50306517,3495 -129431,CC(=O)c1ccccc1OC(=O)c1c(F)cccc1F,0,0.20757285,13562 -129479,CC(C)(C)S(=O)(=O)/C(C#N)=C/Nc1ccccn1,0,0.35815176,6818 -129513,CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1,0,0.53030515,3084 -129516,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1c(F)cccc1F,0,0.17305355,15984 -129525,CCc1cccc(CC)c1NC(=S)Nc1cccc(Cl)c1Cl,0,0.58284545,2316 -129546,N/C(COc1ccc(Cl)cc1Cl)=N\O,0,0.23825458,11690 -129550,COc1cc(NC(=O)c2ccc3snnc3c2)cc(OC)c1,0,0.29706573,8922 -129553,CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCC(O)CC3)ccc21,0,0.10268692,21140 -129568,CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F,0,0.6210163,1849 -129606,O=C(Nc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1Br)c1ccccc1Cl,0,0.629366,1742 -129616,Cc1cc(/C(N)=N/OC(=O)Nc2ccccc2)no1,0,0.19490877,14396 -129619,CN(C)/C=N/c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,0,0.3854582,6006 -129622,O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3cccc(F)c3)o2)c1,0,0.721678,955 -129631,O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(F)cc1F,0,0.29077047,9189 -129644,Clc1ccc(N=C2SCCS2)cc1,0,0.3051051,8595 -129650,CSc1nc2ccc(C)cc2c(=O)n1-c1cccnc1,0,0.44225696,4634 -129657,COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.2351795,11869 -129666,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccn[nH]1,0,0.37010536,6447 -129667,Cc1nc2ccccn2c1-c1ccnc(SCc2ccc(Cl)cc2)n1,0,0.74866676,753 -129677,CSc1nc(N)nc(C(C)C)n1,0,0.29043308,9196 -129687,Cc1onc(-c2ccccc2)c1-c1csc(COc2ccccc2)n1,0,0.54426575,2864 -129689,O=[N+]([O-])c1cccnc1Oc1ccc(F)cc1F,0,0.31717858,8144 -129697,CC(C)(C)C(=O)O/N=C(\N)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1,0,0.47489774,3983 -129710,NC(=S)Nc1ccc(F)c(F)c1F,0,0.20301168,13840 -129712,COc1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC,0,0.3565744,6854 -129719,O=C(O)COCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.22018869,12762 -129725,COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC,0,0.3925772,5834 -129747,COc1ccc2[nH]c(C(=O)Nc3ncc(C)cc3Br)cc2c1,0,0.61978614,1868 -129765,Cc1cccc(-c2noc(-c3c(C)noc3C)n2)c1,0,0.43883672,4717 -129780,COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1,0,0.3845221,6033 -129790,Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2N)cc1C,0,0.69123226,1185 -129813,ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl,0,0.52284104,3190 -129814,CC(C)(C)n1cn[nH]c1=S,0,0.18337019,15245 -129822,CCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1,0,0.28947747,9242 -129834,Cc1nc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)cn1C,0,0.17729695,15675 -129855,CC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21,0,0.5785161,2376 -129892,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O,0,0.24308498,11405 -129899,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CCC(=O)O,0,0.52021664,3233 -129917,Cc1ccc(C(=O)NNC(=O)Cc2csc(-c3csc(C)n3)n2)cc1,0,0.11640257,20302 -129932,CCC(=O)NNC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.3374678,7437 -129970,O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1,0,0.15083,17739 -129976,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccc(F)cc1,0,0.5257833,3146 -129983,O=C(NNC(=O)C(Cl)Cl)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.20216155,13912 -129987,Cn1nccc1NC(=O)Nc1cccc(Cl)c1,0,0.20820493,13507 -129991,Cn1ncc(Br)c1NC(=O)CSc1ccc(Cl)cc1,0,0.2490403,11105 -130024,O=C(Nc1ccccc1Cl)c1csc(-c2cccnc2)n1,0,0.46596524,4155 -130027,O=C(CSc1nnnn1-c1ccc(O)cc1)c1cc2ccccc2o1,0,0.37008074,6449 -130054,C/C(=N\NC1=NCCN1)c1ccccc1,0,0.34827936,7101 -130064,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cccc(F)c12,0,0.62198836,1832 -130100,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,0,0.58890426,2246 -130104,CSC(=CC(=O)c1ccc(F)cc1)SC,0,0.47534737,3972 -130111,COc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.39856142,5700 -130120,CC(C)(C)C(=O)NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.48054573,3865 -130122,COc1cccc(F)c1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O,1,0.5441089,2867 -130135,NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.5243128,3170 -130139,CCOC(=O)Cc1cc(C)[nH]c1C(=O)OCC,0,0.32862705,7730 -130159,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.6310769,1720 -130176,COc1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1,0,0.42100015,5137 -130178,C/C(=N\O)C(C)(C)Nc1ccc(F)cc1,0,0.22486897,12473 -130191,O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12,0,0.4752252,3978 -130196,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1,0,0.24818443,11149 -130201,FC(F)(F)c1cccnc1-n1cncn1,0,0.16159295,16907 -130204,Cc1nc(-c2nc(CC(=O)NNC(=O)c3ccc(Cl)cc3)cs2)cs1,0,0.13953516,18561 -130216,CNC(=O)c1ccccc1S(=O)c1ccccc1COC(C)=O,0,0.1807115,15422 -130217,CNC(=O)c1ccccc1Sc1ccccc1CO,0,0.28503487,9421 -130218,COc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC,0,0.5318804,3053 -130252,Nc1ncnc(SCc2c(F)cccc2Cl)n1,0,0.31298167,8276 -130269,OC(CNCc1ccc2c(c1)OCO2)COc1ccccc1,0,0.34220618,7293 -130288,CCOC(=O)c1nnn2c1nc(SCC(C)=O)c1ccccc12,0,0.47948176,3894 -130326,CSc1nc(N)n2nc(-c3ccccc3)cc2n1,0,0.4287816,4938 -130333,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(F)cc1,1,0.72883195,901 -130335,Cc1ccccc1Nc1ncc(C#N)c(N)n1,0,0.45754,4320 -130351,Brc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.56188536,2594 -130359,Cc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1,0,0.53704077,2972 -130361,CC(=O)Nc1scc(C)c1-c1nc2ccccc2s1,1,0.70594007,1062 -130377,COc1cc(N2C(=O)CC3(CCCC3)CC2=O)cc(OC)c1OC,0,0.33138,7649 -130387,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1cccc(Cl)c1,0,0.19120401,14663 -130391,Cc1cc(OC(=O)N(C)C)nc2c1c(C)nn2C,0,0.21887735,12835 -130397,N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.1277746,19407 -130401,CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccccc1,0,0.13721846,18726 -130411,C/C(=N\O)C(C)(C)Nc1ccccc1F,0,0.18855686,14860 -130432,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,0,0.17211196,16062 -130439,COc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1,0,0.7275614,917 -130440,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.21511285,13064 -130447,Cc1cc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)no1,0,0.26112127,10495 -130448,Nc1ccccc1SCc1ccccc1Cl,0,0.4306987,4884 -130508,Cc1ccc(Sc2ccc(N)cn2)cc1,0,0.6101805,1985 -130542,Cc1cc(NC(=O)c2ccccc2Cl)n(C(C)(C)C)n1,0,0.29009464,9211 -130558,CC(=O)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.3684403,6493 -130560,CC(=O)Cn1c(=O)oc2ccccc21,0,0.1474351,17973 -130564,Cc1cc(Oc2ccc(N)cn2)ccc1Cl,0,0.41429332,5278 -130573,N#CCCN(Cc1cccs1)C(=O)Nc1ccccc1,0,0.17343304,15959 -130579,COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1,0,0.34413534,7228 -130582,CC(C)(C)c1ccc(C(=O)NNc2ccc(F)cc2F)cc1,0,0.561718,2597 -130620,Cc1cc(C)c2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1,0,0.64836544,1537 -130623,Cc1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1,0,0.26681572,10233 -130625,COc1ccc(NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)cc1,0,0.28444117,9448 -130627,CCOC(=O)COc1nc(-c2ccc(C)cc2)cc(-c2ccco2)c1C#N,0,0.7866859,503 -130662,CCOC(=O)c1cc(C#N)c(SC)nc1C,0,0.29616457,8963 -130665,Cc1[nH]c(-c2ccccn2)nc(=S)c1Cl,0,0.34614682,7175 -130672,CC(C)NC(=O)NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.11762605,20211 -130673,Cc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1,0,0.2716526,10011 -130674,Cc1cccc(C)c1N1C(=O)CC(N2CCSCC2)C1=O,0,0.22364287,12551 -130686,COc1ccccc1NC1=NC(CO)(CO)CS1,0,0.2539798,10850 -130696,CNC(=S)NNC(=O)c1c(C)nc2cc(C)ccn12,0,0.12379199,19707 -130702,Cc1nc2c(cnn2-c2ccccc2)c(=O)n1/N=C/c1ccccc1,0,0.6223933,1828 -130717,O=C(CSc1nnc2n1CCCN2)c1ccccc1,0,0.14766017,17959 -130727,Cc1c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)oc1=O,0,0.4073767,5458 -130736,Cc1cc(Cl)ccc1NC(=O)/C=N/O,0,0.32004496,8032 -130741,CCc1nc2cc(Cl)c(Cl)cc2nc1CC,0,0.6022037,2088 -130743,CC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O,0,0.6050796,2051 -130750,Cn1nc(-c2ccc(S(N)(=O)=O)s2)cc1C(F)(F)F,0,0.44610602,4560 -130758,O=C1Nc2ccc(Cl)cc2C(=O)C1(F)c1ccccc1,0,0.6191912,1883 -130784,Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccccc1,0,0.42740265,4977 -130786,CCOC(Cc1n[nH]c(=S)n1C)OCC,0,0.13192925,19106 -130805,Cc1nc(-c2noc(-c3ccc(Cl)cc3)n2)c(C(F)(F)F)o1,0,0.49340677,3646 -130807,Cc1ccc(NC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1,0,0.15703109,17251 -130835,Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1C,0,0.2964346,8948 -130853,NC(=O)c1ccccc1N1CCCCC1,0,0.25302625,10897 -130863,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Nc1ccc(F)cc1F,0,0.38815984,5934 -130865,O=C(Cn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1,0,0.4010861,5622 -130867,NC(=S)NC1CC2CC1C1C=CCC21,0,0.3233379,7899 -130881,Fc1cc2[nH]c(=S)[nH]c2cc1Cl,0,0.325955,7809 -130884,Cc1cc(C)cc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1,0,0.2564545,10729 -130914,CCOC(=O)c1cc(CO)cc(C(=O)OCC)c1,0,0.19256686,14566 -130921,CCOc1ccccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.19777247,14193 -130934,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccc(Cl)cc1,0,0.15794641,17187 -130940,Cc1ccc(C2(O)C(=O)c3ccccc3C2=O)c(O)c1C,0,0.6590162,1449 -130960,COc1ccc(-c2ocnc2C(=O)NCc2nn(-c3ccccc3)nc2C)cc1,0,0.59388334,2183 -130966,O=C1CC(Sc2cccs2)C(=O)N1c1ccccc1,0,0.31234443,8302 -130978,O=C(Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1)c1ccccc1,0,0.16494243,16653 -130979,N/C(CC(=O)Nc1ccc(F)c(Cl)c1)=N\OC(=O)c1cccs1,0,0.21012053,13359 -131007,COc1ccc(-c2nnn(-c3ccc(Cl)cc3Cl)c2N)cc1,0,0.7011711,1091 -131020,Cc1cc(C)c(-n2[nH]nnc2=S)c(C)c1,0,0.26649138,10247 -131025,NC(=O)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1,0,0.2777149,9754 -131064,COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.32365552,7878 -131081,Cc1noc(C)c1-c1nc(CSc2ccc(Cl)cc2)no1,0,0.51244575,3347 -131084,CC(C)(C)C(=O)Nc1ccc(-c2csnn2)cc1,0,0.25317326,10887 -131120,CN(NC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.53677005,2976 -131126,FC(F)(F)c1ccncc1-c1nnnn1-c1ccc(Cl)cc1,0,0.47320044,4013 -131133,O=C(NCc1c(Cl)cccc1Cl)c1ccc2nnsc2c1,0,0.50921834,3388 -131140,CCOC(=O)CNC(=S)SC,0,0.2069449,13607 -131164,CSC1=N/C(=C\c2cccc(Cl)c2)C(=O)N1N(C)C,0,0.58381766,2306 -131185,CN1N=C2c3ccccc3CCC2C1c1ccc(Cl)cc1,0,0.67760015,1297 -131186,c1ccc(-c2cccs2)nc1,0,0.29873696,8862 -131199,FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1,0,0.32050756,8018 -131209,O=C(NNC(=O)c1ccccc1Cl)c1cc2cc(OC(F)(F)F)ccc2[nH]1,0,0.6282307,1754 -131212,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccccc2)no1,0,0.41873085,5180 -131245,O=C(O)/C=C/C(=O)NCCc1ccc(Cl)cc1,0,0.15118039,17709 -131246,Cc1c(C(=O)O)c(C(=O)O)c2n1CCS2,0,0.12573977,19551 -131298,CS(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12,0,0.3447267,7207 -131302,CCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1799771,15479 -131322,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.2513648,10980 -131323,COc1ccc(SCCC(=O)NNS(=O)(=O)c2cn(C)c(C)n2)cc1,0,0.15980417,17040 -131331,CN1C2CCC1CC(NC(=O)CSc1ccc(Cl)cc1)C2,0,0.22746122,12310 -131349,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCC1,0,0.15497567,17416 -131386,CC1CC(NC(=O)/C=C/C(=O)O)CC(C)(C)C1,0,0.18498532,15129 -131400,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3697092,6457 -131415,O=S(=O)(N/N=C/c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.40198982,5599 -131439,CCSc1ccc(C(=O)NCC(=O)O)cc1,0,0.14545907,18135 -131447,O=C(O)/C=C/C(=O)Nc1c(F)cccc1F,0,0.11438585,20426 -131457,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)cc1,0,0.36217546,6689 -131492,CN(n1cnc2ccccc2c1=O)S(C)(=O)=O,0,0.20025568,14032 -131502,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,0,0.2676511,10195 -131519,COC(OC)c1nc(SCC(=O)Nc2cccc(Cl)c2)ncc1C(=O)O,0,0.107914895,20857 -131525,O=S(=O)(Nc1cccc(CO)c1)c1cccs1,0,0.24250408,11437 -131526,C=CCn1c(=S)sc2c(=O)[nH]cnc21,0,0.2671395,10215 -131552,CC/S(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.2972806,8910 -131594,Cc1ccc(S(=O)(=O)Nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.4167425,5226 -131608,Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C,0,0.19919798,14107 -131612,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,0,0.4104204,5368 -131618,CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1c(Cl)cccc1[N+](=O)[O-],0,0.7778764,551 -131621,C#CC(CC)(CC)NC(=O)/C=C/C(=O)O,0,0.22326258,12572 -131624,Oc1ccccc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21,1,0.7496052,747 -131637,OC1=C(O)c2nc3cc(F)ccc3nc21,0,0.6967656,1128 -131652,COc1ccccc1NC(=O)Nc1nn(C)c2cccc(N(C)C)c12,0,0.33681706,7462 -131656,OC(c1nc2ccccc2[nH]1)C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.5759348,2403 -131672,Cc1ccc2nc3c(nc2c1C)C(O)=C3O,0,0.8253686,319 -131683,CCOC(=O)NC(=O)c1cn(Nc2ccccc2C(F)(F)F)c(=O)[nH]c1=O,0,0.18739085,14946 -131720,O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0,0.36374792,6637 -131724,O=C(O)Cc1csc(NC(=O)CSc2cccc(C(=O)O)n2)n1,0,0.06239046,22937 -131726,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.22503558,12461 -131733,O=C(O)/C=C/C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.3338693,7561 -131734,Nc1c(C(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1,0,0.12476542,19634 -131736,CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12,0,0.84435445,247 -131741,CC(C)(C)c1ccc(-c2nc(N)nc(N)n2)cc1,0,0.605403,2045 -131742,CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2oc1=O,0,0.5011257,3538 -131745,COCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc12,0,0.4813984,3850 -131761,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NN,1,0.5571747,2654 -131765,CCCNc1c(N)c(=O)c1=O,0,0.19297373,14537 -131781,O=[N+]([O-])c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.5034234,3487 -131785,O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.7714349,587 -131786,N#Cc1cnc2cc(-c3ccccc3)nn2c1N,0,0.51878905,3258 -131788,CNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N,0,0.88508874,109 -131794,Cn1c(N)c(C(=O)N/N=C/c2ccccc2)sc1=S,1,0.523891,3177 -131802,Cn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1,0,0.2647064,10336 -131803,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.52177525,3208 -131810,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.79133564,482 -131814,C/C(=N\O)c1ccc(Cl)c(Cl)c1,0,0.34466907,7208 -131824,CCOC(=O)NNC(=O)NCCCCCCNC(=O)NNC(=O)OCC,0,0.15966028,17054 -131872,Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccccc1Cl,0,0.64808637,1542 -131885,Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2,0,0.75476015,707 -131905,COC(C[C@@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC,0,0.17762265,15651 -131972,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.24779543,11173 -131985,C=CCNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C,0,0.3382339,7417 -131991,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.41234472,5319 -132003,CC(C)(C)c1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1,0,0.7416079,803 -132041,CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21,0,0.57503664,2415 -132058,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C4=NN(c5ccccc5)C(=O)C4)c3)cc2C(F)(F)F)CC1,0,0.6343287,1672 -132066,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.5617171,2598 -132074,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.1131395,20509 -132076,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.3160756,8175 -132088,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1,0,0.1630974,16792 -132096,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1,0,0.1510084,17723 -132098,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1,0,0.22393455,12525 -132099,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1,0,0.3302012,7680 -132126,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.32203612,7950 -132171,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccc(F)cc2)cc1F,0,0.7529501,722 -132179,CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.20144255,13958 -132183,COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.24299079,11409 -132190,COc1ccc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.1644635,16693 -132194,COc1ccc(C2/C=C\CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.45048764,4468 -132198,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.3319298,7630 -132221,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1,0,0.6356896,1658 -132225,C[C@@]12CCC=C[C@H]1[C@H](c1ccc(F)c(/C=C/c3ccccc3)c1)N(Cc1ccccc1)C2=O,0,0.806553,399 -132255,Cc1ccc(F)c(C2C3C=CCC(c4cccc(-c5ccc(N(C)C)cc5)c4)C3C(=O)N2Cc2ccccc2)c1,0,0.7200492,967 -132265,COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1,0,0.5842864,2299 -132281,COc1ccc(C(CC(=O)N2CCOCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.2539723,10852 -132291,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.61713034,1903 -132303,COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.35339236,6949 -132310,COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.24673718,11216 -132330,CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.43428513,4809 -132372,Cc1ccc(SCCN2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.36641365,6551 -132384,O=C(N[C@H]1CP(=O)(Oc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O)C(Cl)(Cl)Cl,0,0.29051152,9193 -132403,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4cccc(Cl)c4)oc23)cc1,0,0.7290534,898 -132414,Cc1ccccc1C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.73344034,862 -132455,C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21,0,0.26353168,10399 -132458,C=C1CCN([C@@H](C)C(=O)NCCCCCC)S(=O)(=O)c2ccccc21,0,0.17530802,15824 -132469,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OCc1ccccc1,0,0.23592843,11821 -132475,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.2222479,12628 -132480,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.28964543,9234 -132487,COC(=NC(C)C)NC(C)C,0,0.31187513,8322 -132490,Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1,0,0.38857603,5923 -132494,Cc1ccc(Nc2nc(N)[nH]c(=O)c2N=O)cc1,0,0.34661207,7162 -132500,CS(=O)(=O)Oc1ccc(Br)c2cccnc12,0,0.30170673,8712 -132505,O=C(Nc1ccc(F)cc1)Oc1ccc[nH]c1=O,0,0.17565155,15805 -132538,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,0,0.4029469,5568 -132542,C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,0,0.4209047,5138 -132559,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1,1,0.6319657,1704 -132575,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1,0,0.33379003,7564 -132588,NC(=O)c1ccccc1O,0,0.18872307,14849 -132592,CN1Cc2c(N)cccc2C(c2ccccc2)C1,0,0.42356002,5072 -132599,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.5235686,3182 -132603,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.38032708,6149 -132629,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@]21C,0,0.10491542,21018 -132633,C[C@@]12C=CC(=O)C=C1CCC1C3CC(O)[C@@](O)(C(=O)CO)[C@]3(C)CC(O)[C@]12F,0,0.19644697,14285 -132636,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0,0.37239584,6374 -132649,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,0,0.23974699,11593 -132650,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0.10299857,21123 -132655,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0,0.21949737,12795 -132672,CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC,1,0.29380792,9064 -132682,CC(N)CCCC(C)(C)O,0,0.23651487,11785 -132685,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27431017,9904 -132717,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0,0.29914197,8841 -132771,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,0,0.3446426,7210 -132772,CO[C@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0,0.18472776,15149 -132807,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0,0.70625633,1054 -132815,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0,0.15846303,17151 -132824,CC(=O)N[C@@H](CS)C(=O)O,0,0.17462772,15869 -132840,CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0,0.33427757,7550 -132853,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0,0.23262453,12013 -132859,CC1(C)CO[C@@H](CC(=O)O)CN1,0,0.17116314,16150 -132863,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0,0.3783423,6205 -132868,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0,0.3462665,7171 -132875,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,1,0.5486139,2787 -132876,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,0,0.24938233,11086 -132894,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0,0.10750835,20883 -132915,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.46690163,4129 -132934,O=C(OCc1ccccc1)c1ccccc1,0,0.3457019,7182 -132935,S=P(N1CC1)(N1CC1)N1CC1,0,0.23049058,12145 -132973,CC(C[N+](C)(C)C)OC(N)=O,0,0.21516022,13060 -132997,CC1OC(O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)C(O)C(O)C1O,0,0.43700662,4744 -133003,CC1=NN(c2ccccc2)C(=O)C1,0,0.19971208,14075 -133010,NCCO/C=C/[C@H](N)C(=O)O,0,0.4909614,3690 -133028,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.19788025,14187 -133056,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,0,0.21096362,13309 -133068,NC(CSSCC(N)C(=O)O)C(=O)O,0,0.22712211,12328 -133069,CCC(=O)Nc1ccc(O)cc1,0,0.20673154,13618 -133117,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.15250976,17604 -133121,CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0,0.82784534,311 -133130,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0,0.4371113,4742 -133138,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,0,0.2955439,8989 -133140,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0,0.47896978,3905 -133149,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0,0.21020272,13357 -133177,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0,0.511972,3352 -133180,NC(=O)c1cccnc1,0,0.15571633,17359 -133181,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0,0.37535205,6298 -133183,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0,0.25306126,10891 -133185,CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0,0.6001283,2109 -133204,CCCCC(CC)COC(=O)c1ccccc1O,0,0.25594267,10763 -133211,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0,0.20610178,13656 -133216,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,0,0.18966174,14779 -133217,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.07935594,22434 -133219,CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,0,0.17215018,16058 -133222,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,0,0.5904333,2223 -133256,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.16988325,16234 -133280,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.43973872,4692 -133292,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0,0.18088864,15413 -133299,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,0,0.56905746,2502 -133302,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.1629949,16806 -133317,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,0,0.13812214,18671 -133329,CCCCCCCCCCCCCCCCCC(=O)OCC(C)O,0,0.25299105,10900 -133335,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.1919801,14602 -133343,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0,0.1370027,18742 -133348,O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1,0,0.21932295,12808 -133350,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,0,0.20754749,13565 -133358,Nc1ccc(C(=O)Nc2ccccc2N)cc1,0,0.2941434,9050 -133361,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.38571966,5995 -133366,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,0,0.53184587,3055 -133381,CCN(CC)CCOc1ccccc1OC,0,0.20078416,13994 -133386,CCCCNCC(O)c1ccc(O)cc1,0,0.26122412,10491 -133391,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.14166342,18419 -133395,CC(C)C(Br)C(=O)NC(N)=O,0,0.16776496,16406 -133397,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0,0.6051785,2050 -133400,CC(C)Cc1ccc(CC(=O)O)cc1,0,0.18385825,15205 -133419,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.6715343,1352 -133433,C[C@]12CCC3C(CCC4=C(Cl)C(=O)CC[C@@]43C)C1CCC2O,0,0.61920726,1882 -133442,Cc1cnc(C(=O)O)c[n+]1[O-],0,0.11339688,20483 -133445,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0,0.18487746,15136 -133457,CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0.37893704,6188 -133477,CN(Cc1ccccc1)Cc1ccccc1,0,0.3994662,5673 -133483,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,0,0.44242424,4628 -133505,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0,0.05996811,22999 -133520,O=C(N/N=C/c1ccccc1O)c1ccncc1,0,0.21772136,12927 -133524,CCOC(=O)c1ccc(O)cc1,0,0.29052055,9191 -133533,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.29249215,9096 -133534,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.29380894,9062 -133551,CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl,0,0.31773755,8129 -133563,C=Cc1ccc(S(=O)(=O)[O-])cc1,0,0.33470142,7534 -133585,CCOC(=O)[C@@H](N)CS,0,0.25129157,10987 -133592,O=C(O)[C@@H]1CSCN1,0,0.14345935,18288 -133594,O=[Bi]O[Bi]=O,0,0.2573115,10679 -133601,O=C(O)c1ccc[n+]([O-])c1,0,0.11922436,20081 -133607,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.2696401,10093 -133609,CNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.20789227,13532 -133640,OC[C@@H](O)[C@H]1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@H]2[C@H]1O,0,0.3666314,6546 -133646,Cc1cn([C@H]2CC(F)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.22430259,12505 -133670,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,0,0.17586446,15784 -133675,O=c1[nH]c(=O)n(C2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0,0.250526,11025 -133677,O=P(O)(O)OC[C@H](O)CO,0,0.16367385,16753 -133686,CCCn1c(N)c(C(=O)COC(=O)c2c(C)noc2C)c(=O)n(C)c1=O,0,0.17403914,15909 -133705,CCCCn1c(N)c(Sc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.3412478,7319 -133713,O=C(CSc1nnc(Cc2ccccc2)o1)NCc1ccco1,0,0.12299778,19771 -133720,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.21238542,13230 -133732,Cc1noc(C)c1CSc1nc2ccccc2n1C,0,0.42843542,4947 -133758,COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1,0,0.5357083,2989 -133783,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1,0,0.61162865,1971 -133785,CN1C(=O)C(O)(c2sc(N)nc2-c2ccccc2)c2ccccc21,0,0.62128043,1842 -133811,CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C,0,0.44367146,4609 -133828,CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.085627235,22154 -133855,COCCN(CCOC)C(=O)c1cc2sc3ccccc3c2s1,0,0.46910927,4081 -133906,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1,0,0.058748152,23025 -133935,O=C(O)c1ccccc1C(=O)c1cccs1,0,0.12640393,19508 -133937,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C,0,0.27545664,9847 -133964,CCn1c(=O)c(C(=O)CN2CC(C)OC(C)C2)c(N)n(Cc2ccccc2)c1=O,0,0.33988237,7367 -133985,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.2258911,12409 -133988,COCCNC(=O)c1ccc2ccccc2n1,0,0.2653854,10301 -134021,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.20513937,13713 -134042,O=C(CSc1cccc2cccnc12)NCc1ccco1,0,0.31529325,8210 -134056,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1,0,0.041965786,23232 -134067,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.14077139,18472 -134074,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C,0,0.32013977,8027 -134078,CCOC(=O)Cc1csc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.26314813,10412 -134080,COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.42001408,5156 -134094,Cc1ccc2c(CSc3nncs3)cc(=O)oc2c1,0,0.400633,5637 -134125,CCC1CCCCN1CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1,0,0.31799448,8119 -134147,CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.10937796,20759 -134164,Cc1cccc(OCc2nnc3n2CCCCC3)c1,0,0.15931505,17081 -134175,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nncs1,0,0.5043099,3465 -134189,O=S(=O)(/N=C/c1ccccc1O)c1cccs1,0,0.38122487,6120 -134234,c1csc(Cc2nc3ccccc3[nH]2)c1,0,0.38040826,6144 -134291,COC(=O)c1ccccc1NC(=O)COC(C)=O,0,0.112876214,20524 -134295,COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2,0,0.43392187,4821 -134325,CCOc1ccc(OCCN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.38292307,6076 -134342,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O,0,0.089636825,21946 -134343,COC(=O)CSc1nc2ccccc2nc1SCC(=O)OC,1,0.2652067,10311 -134363,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.13873793,18611 -134371,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.08984009,21931 -134372,Cc1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)c(C)o1,0,0.21057309,13334 -134381,CC(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.29641154,8952 -134393,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2990952,8843 -134423,CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.33384305,7562 -134426,CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O,0,0.1225563,19812 -134430,CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O,0,0.18712398,14963 -134440,CCOC(=O)CNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1,0,0.23904303,11635 -134472,c1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.14335266,18298 -134473,CC1Cc2ccccc2N1C(=O)CSC1=NCCS1,0,0.13910826,18583 -134536,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1,0,0.29929554,8832 -134543,O=C(O)CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.12923633,19300 -134547,CCCc1cc(=O)oc2cc(Oc3ncccn3)ccc12,0,0.3652392,6598 -134555,Cc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccc(F)cc43)c2N)n1,0,0.6028161,2077 -134607,Cc1cccc(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.16419275,16712 -134612,c1ccc(-n2ncc3c2ncn2cnnc32)cc1,0,0.2816898,9549 -134654,CCOC(=O)c1cnn(-c2nc(C)cc(C)n2)c1N,0,0.28844628,9281 -134670,Cc1cc2nnc(SC(C)C#N)n2c2ccccc12,0,0.2949257,9023 -134687,CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O,0,0.20029005,14030 -134705,CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O,0,0.37272364,6365 -134739,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1Cl,0,0.13868028,18620 -134810,CC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.12719578,19451 -134822,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc2n1,0,0.1837614,15212 -134826,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C,0,0.5900351,2226 -134868,CC(C)Cn1c(SCC(=O)NC2CCCc3ccccc32)nc(O)cc1=O,0,0.23085399,12114 -134879,c1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.24264906,11429 -134901,COc1ccc(OC)c(NC(=O)CSc2nc(C)cs2)c1,0,0.20016532,14041 -134910,Cc1nnc(NC2=NCCC2)s1,0,0.17619017,15760 -134937,CCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15121014,17703 -134939,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,0,0.26473063,10333 -134944,O=S1(=O)N=C2CCCN2C(c2ccc(Cl)cc2)N1,0,0.16852032,16341 -134945,CCCc1ccc(OCCNC(C)=O)cc1,0,0.23215403,12036 -134987,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C)CC3)c2)cc1,0,0.2063729,13636 -135084,Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1c[nH]c2ccccc12,0,0.6314148,1717 -135107,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.17211205,16061 -135133,Cc1ccc(C)c(OCC(O)CN2CCCCC2C)c1,0,0.17355035,15948 -135161,Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.09415088,21689 -135166,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1,0,0.20844568,13487 -135192,C=CCNC(=O)c1ccncc1,0,0.081705265,22338 -135201,CCOC(=O)C1=C(C)SC2=NS(=O)(=O)CCN21,0,0.09252933,21779 -135244,N#Cc1ccsc1NC(=O)c1cnccn1,0,0.3100036,8408 -135315,CCOc1ccc2nc(SCc3ccc(C(=O)OC)o3)[nH]c2c1,0,0.5474525,2808 -135328,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1,0,0.20264806,13871 -135366,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.073989116,22641 -135373,CCn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1cccs1,0,0.11520303,20376 -135392,CC(C)(C)c1ccccc1NC(=O)c1ccco1,0,0.26064968,10513 -135409,O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc21,0,0.5060366,3443 -135420,CCN(Cc1ccncc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09496849,21641 -135458,Cc1ccc(-c2nnc(SC(C)C#N)n2N)cc1,0,0.2459441,11259 -135459,CCOC(=O)CC1=CSC2=NS(=O)(=O)CCN12,0,0.14123805,18447 -135460,Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1,0,0.09081339,21879 -135461,COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C,0,0.25633162,10738 -135548,CC(OC(=O)C(NC(=O)c1ccco1)C(C)C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.19577977,14333 -135559,CCCCOCCCNC1=NCCCCC1,0,0.20423451,13762 -135560,CCC(C)N(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)C1CCS(=O)(=O)C1,0,0.095037326,21638 -135583,CN(Cc1c(F)cccc1Cl)c1nnnn1-c1ccccc1,0,0.228157,12259 -135614,COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.2727875,9968 -135633,COc1cccc(C(=O)N2CCCc3ccccc32)c1,0,0.32514638,7827 -135692,CCOC(=O)c1nn(-c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1O,0,0.41084337,5361 -135699,CCN=C1SC(CC(=O)Nc2ccc(C)cc2)C(=O)N1CC,0,0.14848477,17898 -135710,O=C1CSC(c2cccs2)N1c1ccccc1,0,0.2882075,9295 -135712,CCOC(=O)c1c(N)sn(-c2ccccc2)c1=S,0,0.366323,6556 -135728,COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NCC1CCCCC1,0,0.112798125,20528 -135738,O=C(Cn1nnc(-c2ccccc2)n1)c1ccccc1,0,0.30234057,8687 -135749,CCCn1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2c1=O,0,0.24631771,11242 -135752,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.081612006,22341 -135776,CCCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3,0,0.6039781,2066 -135779,Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c(C)c1,0,0.53527385,3000 -135791,CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1,0,0.32368544,7876 -135801,N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.21265584,13209 -135837,CCSc1nnc(N)s1,0,0.17355545,15947 -135879,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12747699,19432 -135881,COc1ccccc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.114370264,20428 -135905,CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.065852694,22857 -135912,CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(c2ccccn2)CC1,0,0.09987081,21338 -135923,COCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.44745076,4528 -135925,Cc1noc(C)c1COC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.47782022,3928 -135940,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1Cl,0,0.6730165,1343 -135967,Cc1cnc(C(=O)OCC(=O)NC(=O)NC(C)C)cn1,0,0.10820214,20837 -136023,COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc(C)oc2C)cc1,1,0.56400317,2569 -136045,c1ccn2cc(CSc3nnc4ccccn34)nc2c1,0,0.18700555,14978 -136118,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.07754721,22513 -136162,O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccccc1,0,0.11558408,20347 -136183,CCOC(=O)c1sc(=S)n(CC)c1N,0,0.23082574,12119 -136209,CC1CCCC(NC(=O)CSc2nnc(N)s2)C1C,0,0.17652233,15729 -136245,CN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1,0,0.113865696,20451 -136262,CCN1C(=Nc2ccc(Cl)cc2)SC/C1=C\C(=O)OC,0,0.5673681,2524 -136270,Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.26046756,10525 -136294,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.24427703,11345 -136325,CCCCn1c(SCC(=O)N2CCC(C)CC2)nc2cc(S(N)(=O)=O)ccc21,0,0.07172106,22709 -136326,Cc1c(NC(=O)CN2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C,0,0.07018839,22757 -136328,Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1,0,0.6991722,1108 -136330,COc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)o1,0,0.40104657,5624 -136333,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc3ccccc3s2)cc1,0,0.3096968,8427 -136340,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC1,0,0.31677958,8160 -136345,CC(C)c1cccc(C(C)C)c1OCCn1ccnc1,0,0.38784623,5942 -136383,O=C(O)CNC1=NCCCCC1,0,0.12087119,19955 -136387,O=C1c2ccccc2S(=O)(=O)N1CCOc1ccc(F)cc1,0,0.33431816,7548 -136390,N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15291339,17578 -136450,COc1cc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.37647513,6261 -136468,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)Cc2ccccc2)n1,0,0.11119784,20631 -136498,Cc1sc(-n2cccc2)c(C(=O)O)c1C,0,0.190366,14716 -136527,CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.16682048,16500 -136551,Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1,0,0.17285459,16010 -136560,CC1CCCCC1NC(=O)c1cncc(Br)c1,0,0.19506444,14382 -136601,Cc1ccc(C)c(N=C2NC(=O)CS2)c1,0,0.3108922,8360 -136605,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.20546761,13697 -136620,CCCc1nc2ccccc2c(C(=O)OC2CCOC2=O)c1CC,0,0.3057381,8564 -136638,CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.13727067,18722 -136670,COCCNC(=O)Cc1nc2ccccc2[nH]1,0,0.13402104,18962 -136672,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,0,0.10826496,20830 -136677,Cc1sc2ncnc(SCc3ccco3)c2c1C,1,0.46863648,4093 -136695,Cc1ccc(C(=O)NCc2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.13743418,18712 -136722,Fc1ccccc1N1CCN(c2ncnc3[nH]ncc23)CC1,0,0.30376306,8641 -136740,CCOCCn1c(CCCO)nc2ccccc21,0,0.21941763,12800 -136744,c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1,0,0.44594812,4564 -136772,CC(C)N(C(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)C(C)C,0,0.15745866,17224 -136778,COC(=O)c1nc(NC(=O)C(C)(C)C)n[nH]1,0,0.13134952,19146 -136791,COC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.23643677,11792 -136832,Cc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1,0,0.2760424,9826 -136842,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.13102502,19172 -136844,CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.14228468,18372 -136860,CCn1c(C)nc2cc(C(=O)OCCC(F)(F)F)ccc21,0,0.15554051,17370 -136868,CN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCCCC1,0,0.13647112,18772 -136872,CCN(CC)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.17427975,15889 -136900,CC1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15443477,17449 -136934,Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C,0,0.38016102,6156 -136955,Brc1ccccc1-c1nnc(CSc2nnnn2-c2ccccc2)o1,0,0.39199418,5847 -136968,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16881593,16321 -136969,COC(=O)c1ccc(CSc2nnc(N)s2)cc1,0,0.20404804,13776 -136972,CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1,0,0.34041315,7344 -137029,CCOC(=O)CCCNC(=O)COC(=O)c1cc(C)cc(C)c1,0,0.103117794,21116 -137082,COc1ccccc1NC(=O)c1ccc(N)cc1,0,0.32902414,7716 -137083,COc1cc(OC)cc(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.16823953,16372 -137126,NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.444651,4591 -137163,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.10827327,20828 -137174,O=C(CC1OC(=O)c2ccccc21)Nc1ccccc1N1CCOCC1,0,0.22378005,12540 -137176,COC(=O)c1ccc(C2NC(=O)NC(C)=C2C(=O)N(C)C)cc1,0,0.19726871,14224 -137192,CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3,0,0.65016127,1522 -137202,CC(C)CC(C(=O)NCc1ccccn1)N1C(=O)c2ccccc2C1=O,0,0.11663426,20285 -137212,CCOc1ncccc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.11550867,20352 -137230,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.11355787,20474 -137249,FC(F)(F)c1ccc(-n2ccnc2)nc1,0,0.25942275,10576 -137259,c1csc(CNc2ncnc3sccc23)c1,0,0.4095638,5392 -137260,O=C(O)CSc1nnc(-c2ccccc2)o1,0,0.120823674,19959 -137274,CCN(CC)P(=O)(C(NC(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(CC)CC,0,0.18682551,14997 -137285,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.17924151,15539 -137287,CCN1CCN(CC(O)COCc2ccccc2)CC1,0,0.21154992,13278 -137292,NC(=O)CSc1nnc2sc3ccccc3n12,0,0.17708865,15689 -137306,COc1cc(C(=O)OCC(=O)N2CCCC2)cc(OC)c1OC,0,0.1091776,20776 -137309,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1,0,0.19832875,14159 -137313,COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1OC,0,0.36025643,6744 -137319,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCC(C)CC2)n1,0,0.3813937,6117 -137367,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1C,0,0.21901557,12825 -137411,Cc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12,0,0.19416343,14452 -137414,Cc1cc(C)n2cc(CSc3nc4cc(Cl)ccc4o3)nc2n1,0,0.57351315,2441 -137459,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1,0,0.082170635,22313 -137516,CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1,0,0.10448484,21041 -137521,O=C(NCc1cn2ccsc2n1)Nc1ccc(Cl)cc1,0,0.22609453,12386 -137525,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.11918001,20085 -137547,O=C(NCc1ccc(Cl)cc1Cl)c1ccccn1,0,0.16661145,16509 -137559,CN(C(=O)CSc1nnnn1-c1ccccc1)C1CCCCC1,0,0.14998737,17794 -137600,N#Cc1ccc(COC(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.14176907,18410 -137619,CCOCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O,0,0.21219805,13240 -137623,CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1,0,0.16243443,16842 -137670,CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1,0,0.3667547,6541 -137672,COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1,0,0.32162243,7968 -137699,CC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1,0,0.08619075,22128 -137713,CCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C,0,0.15380885,17495 -137750,CC(c1ccco1)N(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,0,0.4105943,5367 -137797,COC(=O)C1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1,0,0.1978759,14189 -137827,Cn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.55573696,2673 -137856,CN(C)c1cccc(C(=O)OCC(=O)NCC2CCCO2)c1,0,0.098694704,21411 -137860,O=C(COC(=O)c1ccc(Br)o1)NCCCc1ccccc1,0,0.10096065,21271 -137863,O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1,0,0.51041144,3379 -137900,Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12,1,0.28961414,9236 -137914,COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.26055193,10519 -137993,O=C(COc1ccccc1)Nc1nc2ccccc2[nH]1,0,0.34427202,7219 -138018,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(OC)cc2OC)c1,0,0.14855704,17893 -138026,O=C(CNC(=O)c1cnccn1)Nc1ccc(F)c(F)c1F,0,0.10610252,20958 -138048,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)C1,0,0.19774216,14198 -138050,C=C(C)CN(CC)C(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.10569568,20972 -138098,O=C(c1nnc(-c2ccncc2)o1)c1ccccc1Cl,0,0.16730198,16457 -138135,COc1ccc(C(C)=O)cc1COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.14723423,17991 -138163,CCOCCCn1c(SCC(=O)NC(C)C)nc2ccccc2c1=O,0,0.16836703,16354 -138173,Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)o1,0,0.031057656,23281 -138207,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.14264622,18352 -138210,CNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.19036148,14717 -138224,Cc1cnc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cn1,0,0.1333303,19012 -138225,CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C,0,0.545327,2846 -138252,COc1ccc(N2CCN(C(=O)c3ccc(OCC4CCCO4)cc3)CC2)cc1,0,0.19377059,14491 -138257,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C(C)COC)c2C)n1,0,0.14891857,17871 -138273,Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1cscn1,0,0.36322305,6663 -138310,O=C(COC(=O)CCOc1ccccc1)NCc1ccco1,0,0.10768815,20870 -138352,Cc1cc(NC(=O)COn2nnc3ccc(Cl)cc32)no1,0,0.20867462,13468 -138379,CC1=C(C(=O)N(C)C)C(c2ccc(Cl)c(Cl)c2)NC(=O)N1,0,0.2398285,11588 -138383,Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C,0,0.33423528,7552 -138395,C/C(N)=C(/C#N)C(=O)CN1CCCCC1,0,0.2611507,10493 -138455,O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.28149834,9558 -138463,OCCN(CCO)CC(O)Cn1c2ccccc2c2ccccc21,0,0.44231236,4631 -138543,Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1,0,0.08548302,22165 -138550,Cc1ccc(N=C2NC(=O)CS2)c(C)c1,0,0.3468738,7157 -138604,CC1CN(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)CC(C)O1,0,0.06412368,22900 -138606,CCOC(=O)c1cc(NC(=O)OC)c(C)nc1C,0,0.2387491,11654 -138622,O=C(C1COc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1,0,0.30472037,8611 -138629,Cc1ccc(Oc2ccccc2)c(NC=O)c1,0,0.39873207,5697 -138662,CCCCN(CC)C(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.18018086,15461 -138676,COc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC)cc2)cc1,0,0.10462254,21031 -138678,Cc1cc2c(N3CCCCC3C)ncnc2s1,0,0.3955472,5768 -138691,CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1,0,0.16046149,16990 -138725,COc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,0,0.532319,3044 -138739,Cc1cccc(C)c1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.12946782,19289 -138767,COC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.2138014,13142 -138769,O=C(NCc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.12475297,19637 -138823,CC(C)N(C)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.14483379,18186 -138824,COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1,0,0.25192857,10962 -138836,CCCc1cc(=O)n2[nH]c(-c3ccc(Br)cc3)cc2n1,0,0.52358854,3181 -138838,CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21)c1cccc(C)c1,0,0.40386236,5545 -138847,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccco3)no2)c1,0,0.24861214,11126 -138852,CCOc1ccc(C(=O)N2CCN=C2SC)cc1OCC,0,0.20637275,13637 -138877,COc1ccc(CN2CCCC(C(=O)N(C)Cc3ccccc3)C2)cc1OC,0,0.24850422,11134 -138899,CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCc1ccco1)O2,0,0.20261797,13872 -138905,COc1ccc(Cl)cc1NC(=O)c1ocnc1C,0,0.3155604,8195 -138923,Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)n[nH]1,0,0.23739496,11735 -138937,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CC(C)O)c(OC)c1,0,0.16601153,16564 -138938,COc1ccccc1CN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,0,0.13088717,19184 -138947,CCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1,0,0.11079118,20659 -138951,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.04994284,23153 -138958,Cc1ccc(N=c2oc3cc(O)ccc3cc2C(N)=O)cc1,1,0.7470711,765 -138967,CN(C)C(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1,0,0.07860292,22469 -139009,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1,0,0.08224572,22310 -139014,COc1ccc2sc(NC(=O)c3ccco3)nc2c1,0,0.52230215,3201 -139020,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13644704,18774 -139022,CCOC(=O)c1sc2ncn(CC(=O)NCC3CCCO3)c(=O)c2c1C,0,0.1571599,17245 -139079,C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.19032723,14719 -139083,CCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.3515647,7000 -139134,COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O,0,0.58517885,2282 -139147,O=C(Nc1ccon1)c1cnc2sccn2c1=O,0,0.18238254,15308 -139164,COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.18074207,15419 -139172,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4cccs4)on3)n2)cc1,0,0.5681775,2517 -139173,CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1,0,0.5967287,2151 -139175,O=C(NCCN1CCOCC1)c1cc2sccc2n1Cc1ccc(F)cc1,0,0.33476242,7528 -139180,COc1ccc(C2Nc3ccccc3C(=O)N2O)cc1OC,0,0.3918778,5851 -139188,Cc1cc2ccccc2c(=O)n1CC(=O)N(C)c1ccc(F)cc1,0,0.3471199,7145 -139200,Cc1ccccc1-c1noc(N)c1C#N,1,0.40943643,5397 -139205,CCC12CN3CC(CC)(CN(C1)C3c1ccc(OC(C)C)cc1)C2=O,0,0.25943464,10575 -139213,COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.1492276,17850 -139225,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCCN4CCOCC4)ccc32)cc1,0,0.31056198,8379 -139242,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccsc2c1=O,0,0.19314693,14525 -139274,COc1ccc(CNC(=O)C2CC(c3cccc(OC)c3)=NO2)cc1,1,0.7278899,912 -139300,Cc1cc2nc(C)n(CCCN)c2cc1C,0,0.31154191,8337 -139302,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)no1,0,0.15205936,17644 -139348,C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1OC)c1ccccc1,0,0.41130134,5344 -139354,Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CCCC3=O)cc1,0,0.5578495,2645 -139364,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1,0,0.1350421,18882 -139365,COc1ccccc1Cn1cnc2cccnc21,0,0.24802025,11161 -139382,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C,0,0.28458288,9435 -139383,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C,0,0.2653584,10302 -139384,COC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F,0,0.15003705,17787 -139398,Cc1cccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c1,0,0.17298989,15988 -139403,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2F)CC1,0,0.10814535,20840 -139420,COc1ccccc1OC(C)C(=O)O,0,0.16175243,16894 -139434,CCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C,0,0.058236927,23038 -139463,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1,1,0.6553538,1477 -139475,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.29532135,8999 -139478,COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1,0,0.5134236,3334 -139479,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1OC,0,0.34697956,7149 -139487,CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.1278761,19398 -139501,CCOC(=O)c1sc2cccc(F)c2c1N,0,0.4262515,5002 -139512,Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2[nH]1,0,0.110264614,20698 -139525,O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1,0,0.14630328,18056 -139530,CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.25790685,10654 -139542,CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.26928014,10112 -139544,CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.13821593,18659 -139556,CCN(CC)C(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.07109245,22721 -139557,COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1cccc2nsnc12,0,0.05789615,23045 -139570,COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC,0,0.105836034,20965 -139614,COc1cc(NC(=O)c2cc(C)on2)cc(OC)c1OC,0,0.40685484,5470 -139642,CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.48662657,3764 -139654,COc1ccccc1N1CCN(C(CNC(=O)Oc2ccccc2)c2cccnc2)CC1,0,0.20067874,14003 -139656,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.24513002,11307 -139667,O=C1C(=O)N(CCO)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1,0,0.22084002,12718 -139679,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1,0,0.19883378,14125 -139684,O=C1NCCN1C(=O)c1ccccc1F,0,0.14542004,18139 -139696,CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1,1,0.49557418,3619 -139702,COc1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1,0,0.32748792,7762 -139708,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,0,0.1775432,15657 -139718,CCn1cc(C(=O)N2CCCc3ccccc32)c2cc(OC)c(OC)cc2c1=O,0,0.47236717,4027 -139736,O=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1,0,0.24281214,11422 -139755,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccn1,0,0.091337375,21847 -139767,CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N,0,0.16347942,16759 -139795,Cc1nc(CSc2nnc(C)s2)cs1,0,0.15803437,17179 -139805,CCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.45433635,4391 -139807,CC(C)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.17716749,15683 -139808,Cc1cccc(CN2CCNC2=O)c1,0,0.17633104,15747 -139837,Cn1[nH]c(=O)c2ccccc2c1=O,0,0.20327432,13825 -139845,COc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1,0,0.23569554,11839 -139927,CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCC1CCCO1,0,0.23265488,12011 -139938,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)C(C)C)cc1,0,0.1146345,20407 -139956,COc1ccccc1N=c1oc2cc(O)ccc2cc1C(N)=O,1,0.74837846,757 -140015,COc1cc(NS(=O)(=O)c2ccc(Br)s2)cc(OC)c1,0,0.4555827,4370 -140030,CCCCN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.10544005,20994 -140036,CCCCN1C2=NCCCN2c2cc(C)c(C)cc21,0,0.42347038,5073 -140043,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccco3)CC2)cc1,0,0.15881309,17122 -140055,COc1ccc(NC(=O)c2cc(C(C)C)on2)cc1OC,0,0.22829717,12256 -140063,CCCCC(CC)CNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.048119776,23171 -140067,CC[N+](CC)(CCO)CCCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.10838499,20825 -140088,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1,0,0.38659462,5972 -140100,CCOCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.53676313,2977 -140135,CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.2742186,9910 -140145,CCOC(=O)c1c(C)c(C(=O)NCCCOC)c(C)n1C,0,0.14607586,18074 -140177,Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1,0,0.082592994,22301 -140195,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCC1,0,0.2511444,10996 -140225,CCOC(=O)C1CCCN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1,0,0.16716169,16470 -140240,CCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.16480665,16664 -140299,CCCCCC1CC(=O)N(Cc2ccc(Cl)cc2)C(=O)N1,0,0.22776112,12278 -140319,O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,0,0.116329774,20305 -140350,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.118922666,20110 -140352,CCn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.3240929,7861 -140354,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCCC1,0,0.23660207,11780 -140396,CCN(CC)C(=O)c1cc(-c2ccccc2OC)on1,0,0.19688126,14259 -140418,N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccsc1,0,0.6163209,1908 -140435,CCCCC(=O)N(c1ccc(OC)cc1)C1C=CS(=O)(=O)C1,0,0.3104837,8383 -140450,Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nccs2)c1,0,0.14788082,17939 -140463,COCCNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.1290757,19308 -140465,CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(Cl)c3)nc2N1,0,0.27935874,9671 -140466,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NCc1ccc2c(c1)OCO2,0,0.43016922,4899 -140476,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3ccco3)CC2)c(C)o1,0,0.2738162,9929 -140483,Cc1cc(=O)n(CCCO)c(O)c1C#N,0,0.3309071,7663 -140501,COCc1cc(C)c2c(N)c(C#N)sc2n1,0,0.6570418,1466 -140503,COC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(CCCC1=O)N2,0,0.21174563,13266 -140507,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCCC3)c1C,0,0.3086139,8468 -140564,CC(=O)Nc1ccc2c(c1)CCC2=O,0,0.2189386,12832 -140599,CCOC(=O)C1CCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)CC1,0,0.20024903,14033 -140631,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)o3)cc12,0,0.26471084,10335 -140697,CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1,0,0.19067886,14698 -140701,O=C(O)C1CC1c1ccc(Br)cc1,0,0.24974607,11065 -140704,CCN(CCNC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccc1,0,0.21435013,13114 -140718,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCOC)ccc2c1=O,0,0.14810461,17924 -140728,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccccn1,0,0.12378555,19708 -140734,C=CCOc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.32271153,7923 -140757,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.2256127,12427 -140810,COc1ccccc1-c1nnc(SCC(=O)N2CCC(C)CC2)o1,0,0.032408208,23279 -140833,O=S(=O)(Nc1ccccn1)c1ccc(Oc2ccccc2)cc1,0,0.29675096,8933 -140857,COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl,0,0.27940354,9669 -140899,Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21,0,0.38792807,5941 -140901,Cn1c(C(=O)O)c(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.29610506,8967 -140927,O=C(O)c1cccnc1SCc1ccccc1,0,0.13228673,19080 -140933,O=C(O)CC1SC(=Nc2cccc(O)c2)NC1=O,0,0.17316367,15977 -140967,C/C(Cl)=C\CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.35960037,6772 -140981,Cc1ccc(C)c(CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.4748551,3984 -140983,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.08337013,22270 -141019,CN(C(=O)c1ccc2c(c1)OCO2)C1(C(=O)NC2CCCC2)CCCCC1,0,0.13381653,18976 -141020,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1,0,0.2695362,10099 -141036,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1,0,0.14592843,18087 -141038,CC(=O)Oc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.50199074,3521 -141062,CCC1CCCCN1CCCNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.09662498,21542 -141068,CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,0,0.12970214,19263 -141085,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.25593838,10764 -141088,CCC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,0,0.27943677,9668 -141108,O=C(CSc1nc(O)cc(=O)[nH]1)Nc1ccc2c(c1)CCC2,0,0.24565507,11278 -141133,Cc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.20610884,13655 -141139,Cc1cccc2cc(=O)[nH]c(C)c12,0,0.23210174,12040 -141158,CC(C)CSc1nnc2[nH]c(=O)cc(N)n12,0,0.09925903,21377 -141168,O=C(O)c1cccc(N2C(=O)CSC2c2c(F)cccc2Cl)c1,0,0.18975668,14767 -141187,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1C,0,0.45279172,4427 -141198,O=c1cc(CO)oc(CN2CCCC2)c1O,0,0.16465127,16677 -141217,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCOCC2)cc1,0,0.15197182,17650 -141220,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1,0,0.114478335,20418 -141245,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.12974747,19259 -141252,COc1ccc(CN2CC(C(=O)NCc3cccc(OC)c3)CC2=O)cc1,0,0.18200508,15326 -141259,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc(C)cs1,0,0.15646644,17296 -141262,CCCCC(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC,0,0.30623356,8542 -141273,Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)cc1C,0,0.39727116,5724 -141276,C=CCn1c(NC)cc(=O)n(C)c1=O,0,0.16697848,16486 -141287,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)o1,0,0.30582744,8560 -141300,CCOc1ccc(NC(=O)c2nccnc2CO)cc1,0,0.20872594,13460 -141331,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,0,0.2769063,9790 -141340,COc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1,0,0.18365297,15220 -141362,COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.2273756,12315 -141366,CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,0,0.10920626,20771 -141374,O=C1CCCC2=C1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)N2,0,0.5082452,3410 -141432,CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.25119305,10992 -141433,CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.22390649,12528 -141435,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.1301682,19235 -141438,Cn1c(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2n(C)c1=O,0,0.23573852,11838 -141459,COc1ccc(NC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1,0,0.29406756,9055 -141463,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.35644493,6861 -141490,COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)cc1OC,0,0.541328,2906 -141505,COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C,0,0.18223749,15311 -141511,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)OC1CCCCC1,0,0.12383575,19704 -141540,COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccccc12,0,0.24606839,11255 -141543,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)N2CCOCC2)cc1,0,0.19381283,14485 -141565,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.1322715,19081 -141603,CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.46846977,4096 -141606,Cc1cccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)o2)c1,1,0.36668834,6544 -141634,CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,0,0.32654056,7790 -141651,CCOC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,0,0.14175197,18412 -141657,Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1,0,0.43297088,4839 -141681,CC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1,0,0.45245945,4435 -141701,Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1,0,0.106760405,20928 -141710,Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c1C,0,0.3044371,8621 -141742,CCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sccc3n12,0,0.18619065,15044 -141765,CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.20985858,13381 -141793,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O,0,0.37890074,6191 -141802,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1,0,0.12502879,19612 -141803,CN(C)C(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cc2)cc1,0,0.25796774,10650 -141804,C/C(=N\O)C(=O)NCc1ccccn1,0,0.11540391,20356 -141843,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1OC,0,0.077873126,22504 -141859,CCN(CCCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,0,0.13578637,18825 -141900,COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1,0,0.10251885,21152 -141904,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1,0,0.16884014,16318 -141913,COC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.27806923,9732 -141919,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21,0,0.1807746,15417 -141926,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC,0,0.06974323,22771 -141934,Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4,0,0.55659616,2661 -141941,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(CC)c2cccc(C)c2)C1,0,0.17188,16086 -141952,CCc1ccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1,0,0.58579135,2274 -141954,CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1,0,0.13491416,18894 -141986,CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1,0,0.057190772,23058 -142053,CC(=O)Nc1nc(C=C(Cl)Cl)cs1,0,0.63397175,1678 -142062,CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.08959685,21950 -142104,CCOC(=O)Cc1csc(NC(=O)C2CCCCC2C(=O)O)n1,0,0.123426385,19739 -142122,COc1ccc(Cl)cc1-n1c(N)c(C(N)=O)sc1=S,0,0.50415885,3467 -142142,Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1F,0,0.19768816,14202 -142152,COc1cc(OC)cc(C(C)=O)c1,0,0.20954053,13409 -142154,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1cccc(C)c1,0,0.115073554,20381 -142176,Cc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.45247823,4433 -142234,CCn1c(SC)nc2c(c1=O)SC(C)C2,1,0.16135378,16927 -142249,c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,0,0.65424645,1487 -142261,COc1ccc(C(N)CCc2ccco2)cc1,0,0.27629542,9817 -142274,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1,0,0.17207345,16065 -142276,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccn1,0,0.2738536,9926 -142281,Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(C(F)(F)F)n1,0,0.4457604,4569 -142293,CCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1,0,0.24571607,11271 -142297,COc1ccc2[nH]c3c(c2c1)CN(C)CC3,0,0.4100342,5378 -142339,COCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2,0,0.2592685,10584 -142346,Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccco3)cnn2-c2ccccc2)cc1,0,0.40048346,5638 -142351,COC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2,0,0.295942,8973 -142374,Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC(C)CC3,0,0.17829694,15607 -142376,Cc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12,0,0.16128212,16933 -142395,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.5415937,2901 -142399,Cc1ccc(-n2c(=O)cc(N3CCC(C)CC3)[nH]c2=O)cc1,0,0.1905678,14707 -142403,O=C(c1ccc(COCC(F)(F)F)o1)N1CCCCCC1,0,0.1897503,14768 -142441,Cc1nc2sc(C(c3cccc(F)c3)N3CCCCC3)c(O)n2n1,0,0.5018125,3525 -142448,Cc1oc2cc(OCC(=O)O)ccc2c(=O)c1Oc1ccccc1,0,0.2778476,9747 -142481,COCCNC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.27056926,10054 -142490,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1,0,0.24035476,11555 -142516,COc1ccc(OC)c2sc(N3CCCCC3)nc12,0,0.5423239,2892 -142536,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1,0,0.19110182,14669 -142548,CCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1,0,0.36914527,6472 -142555,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.51700217,3276 -142562,CCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2C1c1ccncc1,0,0.26108357,10500 -142569,O=C1NCCN1C(=O)c1cccc(Cl)c1,0,0.15969919,17051 -142578,O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.19889137,14123 -142586,CC(C(=O)N1CCCCC1)n1ncn2cccc2c1=O,0,0.10045821,21307 -142591,COc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1,0,0.17147547,16125 -142611,CCCNC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.14523597,18158 -142613,CCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.37217787,6383 -142633,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.62104917,1848 -142646,CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.15811601,17175 -142655,CCOc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OCC,0,0.23586366,11826 -142661,COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC,1,0.37899107,6185 -142671,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccc(Cl)cc1,0,0.1471873,17997 -142677,O=C(NCCCN1CCCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.13598628,18806 -142696,O=C(NC1CCCCC1)C(c1ccccc1)N1CCOCC1,0,0.16255851,16837 -142716,CCOC(=O)CNC(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.11709644,20255 -142735,CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.21673383,12983 -142745,CC1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.07291618,22667 -142750,CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.16026217,17005 -142764,CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C,0,0.4693688,4080 -142801,CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.08834659,22018 -142808,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)cc1,0,0.1307817,19189 -142816,CCOCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.17648065,15732 -142823,CC1(C)N=C(c2cccc(F)c2)C(=O)N1,0,0.156961,17256 -142828,Cc1cc(S(=O)(=O)N2CCCC2)c(C)s1,0,0.20649758,13629 -142833,CCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.123428255,19737 -142844,CC(C(=O)O)C1SC(=O)NC1=O,0,0.17403704,15910 -142863,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1,0,0.21845329,12864 -142876,Cc1nc(CNS(=O)(=O)c2cc(F)ccc2F)cs1,0,0.07890245,22455 -142877,COc1ccc(Br)cc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.21872322,12847 -142886,CCn1c(=O)n(CC(=O)Nc2cccc(OC)c2)c(=O)c2ccccc21,0,0.20423476,13761 -142889,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.13256074,19060 -142905,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1,0,0.2684724,10143 -142914,COc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.054463707,23100 -142920,CCSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.3299635,7688 -142926,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(F)cc3)C(C)C)ccc21,0,0.14952435,17826 -142949,CC(C)Nc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.40024272,5645 -142954,C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21,0,0.6230371,1819 -142965,COc1ccc(CN2CN(C(C)C)CSC2=S)cc1,1,0.3264585,7793 -142999,COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1,0,0.45490736,4379 -143083,O=C(O)c1cccc(N2CCCC2=O)c1,0,0.10190534,21196 -143109,COc1cc(C(=O)NCCc2nc3ccccc3n2C)cc(OC)c1OC,0,0.49974978,3558 -143120,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c(OC)c1,0,0.18019424,15458 -143133,Nc1nonc1-c1noc(COc2ccccc2Cl)n1,0,0.3421466,7294 -143138,CN1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1,0,0.39756164,5719 -143143,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1,0,0.08927894,21967 -143145,CCc1ccccc1Nc1ccc(C(=O)O)cc1N,0,0.18487065,15138 -143146,Cc1ccc(C)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.29132852,9160 -143166,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.2913122,9162 -143171,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1,0,0.1225918,19809 -143204,COc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OC,0,0.15963429,17058 -143221,CCOC(=O)c1c(C)c(C(=O)Nc2cc(F)ccc2F)c(C)n1C,1,0.50216633,3514 -143231,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC,0,0.3012177,8738 -143244,COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1,1,0.7334381,863 -143275,COc1cccc(C2=NOC(C(=O)NCc3ccccn3)C2)c1,0,0.49565917,3616 -143291,Cc1cc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)no1,0,0.7106736,1018 -143292,Cc1ccc(CCNC(=O)C2CCC(=O)N2C2CCCC2)cc1,0,0.09673499,21535 -143308,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(N)=O)cc1,0,0.28607547,9374 -143322,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.1249827,19616 -143326,CCOc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.051342748,23135 -143337,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.041854713,23234 -143415,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,0,0.13844956,18641 -143440,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCOC)c(=O)[nH]c3c2)CC1,0,0.1207812,19964 -143449,CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.17747284,15664 -143453,COc1cc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc(OC)c1OC,0,0.55060774,2765 -143474,COc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC,0,0.24374299,11375 -143494,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1,0,0.22978902,12188 -143514,COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC,0,0.22205088,12641 -143593,CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.17052318,16199 -143634,CCC(=O)N1CCN=C1SCc1ccc(Cl)cc1,0,0.20032209,14027 -143644,COc1cccc(/C=N/n2cncn2)c1OCC#N,0,0.24514423,11306 -143652,CC(C)NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.33029604,7676 -143659,CCCCN(CC)CCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.10787173,20859 -143690,CCOC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.24265729,11428 -143692,NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.15961199,17059 -143755,COCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.0782188,22494 -143760,Cc1cc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2cc1C,0,0.33606255,7486 -143770,CCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.16347231,16762 -143783,O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccs2)on1,0,0.4222813,5101 -143786,CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc21,0,0.30107906,8745 -143799,CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O,0,0.20776843,13553 -143800,CCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1,0,0.14337543,18295 -143805,O=C(c1ccco1)N1CCN=C1SCc1cccnc1,0,0.17121601,16146 -143833,O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.1214646,19909 -143834,Cc1ccc(-c2ccc(=O)n(CCC(=O)NCc3ccccn3)n2)cc1,0,0.09907414,21390 -143892,N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccccc1,0,0.18743216,14943 -143910,CCOc1c2c(nc3ccc(Cl)cc13)CCC2,0,0.60159606,2096 -143912,CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.36663163,6545 -143917,CCCCCSc1nncc(=O)[nH]1,0,0.13587028,18817 -143938,Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1,0,0.60082173,2101 -143960,Cc1ccccc1CN1CCNC1=O,0,0.14969678,17814 -143979,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cn1,0,0.2086129,13475 -143983,COc1ccc(OC)c(C2=NOC(C(=O)NCC3CCCO3)C2)c1,0,0.20123357,13968 -143994,CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.3865537,5976 -143998,CC(=O)c1ccc(NC(=O)c2ccn[nH]2)cc1,0,0.15043598,17764 -144003,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(C)c3C)c2)CC1,0,0.17201895,16076 -144017,CC1(C)CC(=O)C(C=NC(CCC(N)=O)C(=O)O)=C(O)C1,0,0.10567916,20975 -144023,COc1cccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)c1,0,0.22095966,12711 -144024,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N,0,0.339955,7362 -144042,Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.19107038,14671 -144076,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC(C)O1,0,0.2337912,11941 -144080,CCC(C)NC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.15947083,17069 -144092,COc1ccccc1NC(=O)N1CCn2c(nc3ccccc32)C1,0,0.39400843,5805 -144096,COc1ccccc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.1540253,17478 -144106,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1,0,0.089489505,21958 -144122,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.12025219,20001 -144132,CCOC(=O)N1CCC(NC(=O)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccco2)CC1,0,0.12005536,20014 -144174,CCOCCCNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.07889788,22456 -144185,COc1ccc2oc(=O)cc(C)c2c1,0,0.34386215,7234 -144198,Cc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cl,0,0.3070868,8506 -144202,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)o2)cc(OC)c1OC,0,0.15188369,17656 -144213,COCC(C)NC(=O)c1cc(-c2ccccc2OC)on1,0,0.30599666,8556 -144226,Cc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12,0,0.20277251,13861 -144227,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCCCC1,0,0.13715358,18730 -144254,COc1cccc(/C=C/c2ccncc2)c1OC,0,0.6571816,1463 -144270,CC1CCC(C(=O)NC(C(=O)N2CCC3(CC2)OCCO3)C(C)C)CC1,0,0.080231175,22398 -144282,COc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1,0,0.1514239,17692 -144296,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.12228942,19839 -144311,COc1cc(OC)c(C#N)c(S(=O)Cc2ccccc2)c1,0,0.5709751,2471 -144335,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.12581412,19546 -144343,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.15380132,17497 -144395,COc1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.19841178,14156 -144415,CC1CC(C)CN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1,0,0.095429726,21606 -144418,CCOC(=O)c1nc(Nc2ccc(C(=O)O)cc2)c2ccccc2n1,0,0.25831178,10629 -144419,Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.2989052,8854 -144428,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,0,0.23091207,12110 -144434,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,0,0.3297728,7694 -144436,COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1,0,0.1255321,19573 -144443,CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccco2)cc1,0,0.3411378,7324 -144471,CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)C1,0,0.1739488,15919 -144481,O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccco1,0,0.31953245,8052 -144482,CCCCOC(=O)CSCC(=O)Nc1cc(C)on1,0,0.103766896,21088 -144486,CCC(CC)C(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.13267444,19054 -144494,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.06217884,22940 -144508,O=C1Nc2ccccc2SC(c2ccccc2)C1O,0,0.3773415,6241 -144512,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],0,0.27839848,9722 -144513,O=C(Nc1cccc(Br)c1)c1ccn[nH]1,0,0.19865726,14139 -144519,CCOC(=O)N1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1,0,0.15055043,17759 -144537,COc1ccc(OC)c(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1,0,0.54735315,2810 -144538,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.12160355,19899 -144568,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.43958208,4693 -144571,CCN1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3s2)CC1,0,0.60497814,2053 -144594,COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl,0,0.36871415,6485 -144598,CC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1,0,0.37950495,6174 -144657,FC(F)(F)c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1,1,0.62122303,1845 -144723,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.17344494,15957 -144726,Nc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1,0,0.6314873,1715 -144733,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.110327356,20692 -144744,COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2,0,0.27380657,9931 -144749,CC(C)CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.27379724,9933 -144751,CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.20601268,13665 -144756,CCOC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O,0,0.24819295,11148 -144773,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1,0,0.35542756,6884 -144774,CCCCCC1CC(CC(=O)O)C(=O)O1,0,0.16658548,16510 -144777,CC(C)(C)NC(=O)CSc1nnnn1C(C)(C)C,0,0.12979858,19256 -144783,COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2)c1C#N,0,0.60493463,2055 -144793,C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12,0,0.14616278,18067 -144795,CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.25628456,10740 -144856,COC(=O)[C@H](C(C)C)n1c(C)c(C(C)=O)c(C(C)=O)c1C,0,0.21699683,12972 -144864,COc1ccc2c(c1OC)C(=O)N(C(C)C(=O)O)C2=O,0,0.13423777,18940 -144865,O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.11801994,20177 -144869,COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C,0,0.115349576,20361 -144891,CCOc1ccc(CCN2C(=O)CCC2(C)C(=O)NC(C)CC)cc1OCC,0,0.1047703,21025 -144894,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,0,0.09724628,21492 -144944,Cc1ncoc1C(=O)Nc1ccccc1C(N)=O,0,0.13469134,18906 -145018,COC(=O)c1ccc(CSc2ncnc3c2nnn3-c2ccc(OC)cc2)o1,0,0.437182,4741 -145052,O=S(=O)(NCc1ccccc1Cl)c1cnc[nH]1,0,0.2664495,10254 -145055,CCOC(=O)CSc1nc(NCc2ccco2)c2ccccc2n1,0,0.47818738,3921 -145068,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(F)c1,0,0.12817939,19380 -145075,Cc1ccc(CCN2CC(C(=O)N3CCC4(CC3)OCCO4)CC2=O)cc1,0,0.12199914,19859 -145079,COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2)n1,0,0.2636019,10396 -145094,O=C(c1ccc2c(c1)OCO2)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.18159816,15350 -145101,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1,0,0.23476763,11888 -145122,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2,0,0.20219147,13910 -145133,COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1,0,0.15310831,17554 -145136,CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C,0,0.3193288,8056 -145149,COc1ccccc1-c1cc(C(=O)NCc2cccs2)no1,0,0.4529212,4425 -145153,Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21,0,0.36070383,6725 -145172,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.123379156,19743 -145178,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCN(c2ccccc2F)CC1,0,0.18448743,15163 -145188,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1,0,0.15935567,17079 -145219,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1,0,0.42215303,5109 -145250,CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1,0,0.07088047,22729 -145279,Cn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.3254251,7820 -145283,COC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1,0,0.20429826,13757 -145291,COc1ccc(C2NCc3ccc4c(c3-n3cccc32)OCO4)cc1OC,0,0.72349834,945 -145294,CCOC(=O)N1CCC(Nc2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.22633398,12370 -145302,CCOc1ccc2nnnn2n1,0,0.15867515,17134 -145306,O=C(O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.11690333,20263 -145313,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1,0,0.37950912,6173 -145322,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C,0,0.41702566,5221 -145332,CCOC(=O)c1[nH]c(C)c(C(=O)N(C)C)c1C,0,0.26832625,10152 -145344,CN1C(=O)CSc2ccc(NC(=O)Nc3ccccn3)cc21,0,0.17477955,15857 -145351,C=CCc1cccc(C2Nc3ccccc3C(=O)N2O)c1O,0,0.59468615,2172 -145361,CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1,0,0.44300744,4613 -145370,CCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.25257355,10927 -145371,CS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.19050454,14710 -145407,CC1CCN(C(=O)c2ccc(COc3ccccc3Cl)o2)CC1,0,0.25736085,10677 -145410,COC(=O)c1cc2oc(C)cc2n1CC(=O)N(C)c1ccccc1,0,0.30129924,8736 -145443,CCn1cc(C(=O)NCCCOC)c2cc(OC)c(OC)cc2c1=O,0,0.19141412,14643 -145447,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C,0,0.26369637,10388 -145450,Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.15764734,17211 -145492,C=C(C)Cn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.2041722,13767 -145503,CCOC(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.20443973,13753 -145506,CCOC(=O)N1CCC(NC(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.107693106,20869 -145507,C=CCNC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.14288837,18333 -145510,CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.22261082,12611 -145522,CCOc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.1724751,16038 -145533,CCC(CC)C(=O)Nc1c2cnn(-c3ccccc3)c2nc(=O)n1-c1ccccc1,0,0.4075134,5455 -145542,CCCCC(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.12410759,19678 -145553,CCOC(=O)CNC(=O)CN1C(=O)CCSc2ccccc21,0,0.13947701,18563 -145594,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccnc2OC)cc1,0,0.1391936,18578 -145604,Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1-c1ccc(F)cc1F,0,0.27115571,10026 -145620,CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)cc1,0,0.73884314,829 -145626,CCN(CC)C(=O)c1scc2c1OCCO2,0,0.08960401,21949 -145635,CCCCOc1ccccc1Cn1c(=O)oc2ccccc21,0,0.45723215,4327 -145647,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.12266919,19800 -145658,O=C1Nc2cccnc2Sc2ccccc21,0,0.44286224,4619 -145659,CCCCN(CC)CCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.10276289,21134 -145660,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1OC,0,0.21743077,12941 -145677,Cc1cc(NCc2ccccc2Cl)n2nnnc2n1,0,0.28300124,9507 -145690,CCOC(=O)N1CCC(O)(c2cc(C)c(C)cc2C)CC1,0,0.22076423,12722 -145707,CC(=O)n1nc(-c2ccco2)nc1N,0,0.097373486,21483 -145714,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)C12CC3CC(CC(C3)C1)C2,0,0.3083527,8477 -145735,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.094848536,21648 -145799,COc1ccc(OC)c(C2C(C(=O)N(C)C)=C(C)Nc3nc4ccccc4n32)c1,0,0.3112986,8345 -145818,COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1OC,0,0.3600582,6750 -145821,CC1CCc2c(C(=O)NCCN3CCOCC3)csc2C1,0,0.16635835,16530 -145833,COc1cccc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1,0,0.13154943,19130 -145838,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1,0,0.14034139,18507 -145841,CCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,1,0.39296404,5827 -145844,COc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC,0,0.23308888,11973 -145845,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.24801801,11162 -145865,COc1cccc(C2CC(=O)NC3=C2C(=O)CCC3)c1,0,0.38344452,6056 -145901,CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1cccc(F)c1,0,0.2283282,12255 -145917,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccccc1,0,0.2762111,9818 -145921,CCN(CC)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O,0,0.2455093,11287 -145932,O=C(O)CC(NS(=O)(=O)c1cccc2nsnc12)c1ccc(F)cc1,0,0.10186958,21198 -145934,CCn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21,0,0.36477506,6610 -145950,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1,0,0.1702665,16212 -145951,O=C(O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.1003229,21314 -145981,CCn1cc(C(=O)NC2CCCCCC2)c2cc(OC)c(OC)cc2c1=O,0,0.2118793,13257 -146019,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CC1,0,0.108537555,20815 -146054,COCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.24152167,11486 -146077,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCOCC1,0,0.1729562,15996 -146091,CCCC(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.1267922,19480 -146107,COc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)c1,0,0.3424086,7288 -146124,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1,0,0.36764005,6516 -146135,CCCCNC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.32395774,7863 -146138,Cc1cccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)c1,0,0.099628925,21353 -146150,COc1ccc2nc3oc(C(=O)N4CCC(C(N)=O)CC4)cc3cc2c1,0,0.17042114,16204 -146151,OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(F)cc1)N2,0,0.4565887,4340 -146208,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.14540447,18141 -146224,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.37869263,6200 -146226,CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1,0,0.33157536,7642 -146238,COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)c1,1,0.48075977,3863 -146264,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)c2cnccn2)cc1,0,0.15112755,17714 -146282,CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C,0,0.12983309,19251 -146285,Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.23468915,11893 -146293,COc1cccc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1,0,0.30096865,8749 -146298,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(C)cc2)CC1,0,0.14373381,18264 -146312,CCN(CC)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.70099473,1094 -146321,Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C,0,0.5843113,2298 -146364,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.1913272,14652 -146389,COCCN1C(=O)c2ccccc2C(C(=O)NCC2CCCO2)C1c1c[nH]c2ccccc12,0,0.33653998,7471 -146391,CC1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1,0,0.23589683,11825 -146397,CCN(C(=O)c1coc(=O)c2ccccc12)c1cc(OC)ccc1OC,0,0.3180287,8117 -146414,CCOC(=O)N1CCN(C(=O)C2CC(c3ccccc3OC)=NO2)CC1,0,0.17012237,16219 -146427,O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1,0,0.28666744,9344 -146437,CCC(C)(C)NC(=O)CC(c1ccc(OC)cc1)n1cccc1,0,0.21454398,13096 -146444,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.40112114,5620 -146453,Cc1nc2nc(C)c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(C)n2n1,0,0.19745894,14213 -146475,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21,0,0.15545174,17381 -146492,CC(c1ccco1)N(Cc1ccco1)C(=O)Nc1ccccc1,0,0.32292166,7914 -146518,CC(C)Cn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,0,0.37145156,6408 -146546,COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3)no2)cc1,0,0.63552326,1660 -146548,CSCCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,0,0.27111802,10030 -146555,CC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F,0,0.21174815,13265 -146562,CCCN(CCC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.1881738,14893 -146570,COc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1,0,0.684608,1240 -146592,CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.17393658,15920 -146598,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2)cc1,0,0.16026317,17004 -146611,CC(C)N(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.28555867,9400 -146612,CC1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2S1,0,0.13323013,19021 -146617,COc1ccccc1OCc1ccc(C(=O)NC(C)(C)C)o1,0,0.263776,10381 -146680,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc21,0,0.27708867,9784 -146683,CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.12920384,19303 -146703,COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.47861126,3913 -146720,COc1cccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)no2)c1,0,0.63794047,1636 -146728,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.2260188,12394 -146736,CCN(CC)CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.11034564,20690 -146757,O=S(=O)(NCc1ccc(Cl)cc1)c1cnc[nH]1,0,0.2184285,12867 -146784,COc1ccccc1S(=O)Cc1ccc(C(=O)O)o1,0,0.12688605,19470 -146805,COCCNc1nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccccc12,0,0.60038394,2106 -146822,CCOC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)nn1,0,0.1682799,16366 -146830,CCCN(CCC)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,0,0.114155024,20440 -146836,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccc(C)cc3)n2)o1,0,0.1729088,16004 -146841,CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1,0,0.13746679,18710 -146870,CC1CN(C(=O)CCn2c(=O)oc3ccccc32)CC(C)O1,0,0.08189614,22330 -146876,COc1cc(OC)c(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0,0.3297826,7693 -146879,CCOc1ccc(OCC)c(NC(=O)CNS(=O)(=O)c2cccs2)c1,0,0.17173862,16103 -146894,CCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.2658584,10279 -146909,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.32060874,8015 -146914,COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2,0,0.15598617,17333 -146917,COc1ccc(OC)c(CNC(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.22128262,12690 -146938,CCC(C)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.09509859,21635 -146960,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.14854851,17895 -146972,CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.19213384,14597 -146997,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1,0,0.12345626,19733 -147044,CC(=O)Nc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.13555862,18845 -147045,COC(=O)c1cc2sccc2n1Cc1ccc(C)cc1,0,0.46995646,4068 -147046,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCC1CCCO1,0,0.09076934,21884 -147056,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1OC(F)F)C1=C(CCCC1=O)N2,0,0.45626992,4349 -147066,COc1ccc(C(O)Cn2c(=N)n(CCCN(C)C)c3ccccc32)cc1,0,0.5471425,2816 -147067,COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.10257939,21149 -147093,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.1997817,14069 -147099,CCN1CCCC1CNC(=O)c1cc(NC(C)=O)c(N(C)C)cc1OC,0,0.14532499,18150 -147116,CCOc1ccccc1N(C)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.15622845,17310 -147123,COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccccc1OC,0,0.12105363,19940 -147147,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCc2ccccc2C1,0,0.1288357,19333 -147153,COCCNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.081851624,22332 -147154,CCOc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,0,0.45292845,4424 -147156,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.07401086,22639 -147161,COCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2,0,0.11728112,20235 -147164,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.14383979,18258 -147174,CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.38201886,6102 -147191,CCOc1ccc(N2CC(C(=O)NCc3cccc(C)c3)CC2=O)cc1,0,0.19605069,14311 -147193,CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(CC)cc2)nc2n[nH]c(C)c2c1=N,1,0.83008045,299 -147195,CC(=O)NC(NC(C)=O)c1ccc(Br)cc1,0,0.22048673,12745 -147196,Cc1cccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2N)c1,0,0.38856706,5924 -147211,CS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,0,0.14240682,18365 -147212,O=c1[nH]c(Nc2ccccc2)cc2ccccc12,1,0.58657897,2267 -147218,CCN(CC)CC(C)CNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.22327077,12571 -147232,Cc1cc(N)ccc1NC(=O)c1ccccc1,0,0.26563925,10286 -147245,CCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1,0,0.39051482,5876 -147247,Cc1ccccc1CS(=O)(=O)CCC(=O)NCc1ccccn1,0,0.09841623,21426 -147286,Cc1nc2sc(C(c3cccs3)N3CCC4(CC3)OCCO4)c(O)n2n1,0,0.26957384,10095 -147290,Nc1nc(Cn2nnc(-c3ccccc3Cl)n2)nc(N2CCOCC2)n1,0,0.35935768,6784 -147303,CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.122088075,19854 -147304,CC1(C)CC(=O)C(C=Nc2ccc(O)cc2)=C(O)C1,0,0.28190258,9545 -147347,CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1,0,0.35106382,7012 -147371,CCCCN1CC(C(=O)NC2CCCCC2)CC1=O,0,0.09498948,21640 -147373,CC(=O)OC1CC(C)(C)N(OC(=O)c2ccccc2)C(C)(C)C1,0,0.24442063,11337 -147382,COc1cc2c(cc1OC)C(C(=O)Nc1cccc(C)n1)C(c1cccnc1)N(C)C2=O,0,0.38535577,6008 -147391,CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC,0,0.24944714,11082 -147403,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(C(=O)OCC)CC2)C1,0,0.1120403,20576 -147409,O=C(c1c(F)cccc1F)N1CCN(c2ccccc2F)CC1,0,0.22462182,12484 -147440,COc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)C3)cc1,0,0.3479284,7119 -147450,CCSCCC(NC1=CC(=O)CC(C)(C)C1)C(=O)O,0,0.11071868,20666 -147451,COc1ccc(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1,0,0.34262714,7283 -147454,CCc1c(C(=O)Nc2ccc(OC)cc2)[nH]c(C)c1C(C)=O,0,0.32392475,7865 -147472,O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F,0,0.15683727,17262 -147474,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1cc(C)ccc1C,0,0.33947545,7379 -147480,CCC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.16815865,16378 -147497,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OCC)c(OC)c1)C2,0,0.69383776,1159 -147500,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)O)c1,0,0.16916148,16301 -147517,CCOc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.29149672,9148 -147556,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.21136196,13288 -147559,COc1cccc(C2Nc3ccccc3C(=O)N2O)c1O,0,0.5026377,3504 -147560,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OCC,0,0.17949408,15513 -147571,CCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1,0,0.23073757,12129 -147583,CCOc1ccccc1CNC(=O)Nc1cccs1,0,0.23119816,12091 -147611,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.17817764,15615 -147623,Cc1ncc(CO)c(CN)c1O,0,0.22298044,12586 -147646,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.3963544,5744 -147655,O=C(O)CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.08870699,21994 -147663,CC(C)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.28831166,9291 -147685,c1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.74013853,821 -147691,CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccccc3)c2C1,0,0.2599286,10550 -147718,CC(=O)Nc1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C)c2)c1,0,0.27431354,9903 -147733,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1,0,0.48977697,3716 -147735,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.5197908,3246 -147790,O=c1cnnc(SCCc2ccccc2)[nH]1,0,0.16994065,16231 -147796,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.10882383,20800 -147840,COC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.5527894,2724 -147847,CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.17681025,15704 -147860,CCc1c(C(=O)N2CCOCC2)csc1C,0,0.101475395,21233 -147863,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1,0,0.2606637,10511 -147867,COC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1,0,0.17078643,16180 -147868,Cc1csc(NC(=O)CSc2nc(C)cs2)n1,0,0.32173175,7964 -147887,Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1,0,0.13708925,18737 -147892,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1,0,0.18808419,14900 -147903,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,0,0.27673873,9799 -147915,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.18130827,15373 -147948,CCOC(=O)Cc1csc(NC(=O)C(C)(C)C)n1,0,0.1275308,19428 -147962,COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1,0,0.12595992,19537 -147963,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCCCC1,0,0.14030412,18512 -147970,CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1,0,0.2093955,13422 -147975,Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12,0,0.45563087,4369 -148001,CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1,0,0.17623311,15754 -148042,CCc1cc(C(=O)NCCN(C)C)cs1,0,0.16247912,16841 -148055,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1,0,0.25103787,10999 -148066,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.46135542,4245 -148087,O=C(c1nc2ncccn2n1)N1CCN(c2ccccc2)CC1,0,0.14321172,18309 -148093,CC(NC(=O)c1cccs1)C(=O)NC1=NCCS1,0,0.1900639,14741 -148111,C=CCN(C(=O)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.23599613,11816 -148169,COc1cccc(NC(=O)CNC(=O)c2cccs2)c1,0,0.13910775,18584 -148193,NC(=O)CSc1nc2ccccc2n1Cc1ccccc1F,0,0.2694591,10100 -148206,CCOc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.5310499,3070 -148209,O=C(CCc1ccccc1)Nc1ccc(Cl)cn1,1,0.307089,8505 -148214,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,0,0.034329914,23274 -148226,CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.17437974,15881 -148231,CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)o1,0,0.4038412,5547 -148235,CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21,0,0.46525162,4164 -148251,O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1,0,0.1894801,14802 -148252,O=C(NCCCN1CCCC1=O)c1cccc(C(F)(F)F)c1,0,0.135064,18878 -148261,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(C)=O)c2)c1,0,0.21907766,12821 -148263,CSc1ccccc1NC(=O)c1ccoc1C,0,0.2252219,12450 -148293,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,0,0.21307142,13183 -148301,Nc1c(NCc2ccccc2)c2ccccc2oc1=O,0,0.5865077,2269 -148336,Cc1cccc(NC(=O)COc2ccccc2)c1,0,0.213508,13155 -148340,COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O,0,0.1763509,15746 -148386,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nn1cnnc1,0,0.14063838,18482 -148387,CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1,0,0.17490216,15851 -148392,C=CCSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1,0,0.15092139,17730 -148403,CCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,0,0.30210355,8693 -148407,COC(=O)c1ccc(COc2cccc(OC)c2)o1,0,0.2504442,11030 -148424,CNC(=O)c1ccccc1-c1ccccc1,0,0.30295622,8668 -148429,COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C,0,0.52912605,3097 -148439,CSc1nc2ccccc2n1Cc1cccc(F)c1,0,0.49838838,3576 -148442,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)C1c1ccccn1,0,0.06267651,22928 -148458,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)c1ccccc1F,0,0.2589054,10606 -148483,Cn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O,0,0.31072024,8370 -148485,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccco1,0,0.18839148,14872 -148487,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)cc1,1,0.06441324,22893 -148499,COc1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.1608137,16966 -148508,Fc1ccccc1OCCCN1CCOCC1,0,0.19002283,14749 -148520,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)N1CCOCC1,0,0.34212488,7296 -148530,COc1cc2[nH]c(=S)n(NC(=O)CC(C)C)c(=O)c2cc1OC,0,0.20608427,13659 -148585,CC(=O)c1cnc2nc(C(F)(F)F)nn2c1C,0,0.11781501,20196 -148614,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1,0,0.12593779,19541 -148618,CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23,0,0.52808857,3116 -148622,CN1C(=O)C(C2(C#N)CCCCC2)C(=O)N(C)C1=O,0,0.21828952,12883 -148631,CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,0,0.27897522,9695 -148638,CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.16277304,16824 -148653,Cn1cnc2c1c(=O)n(Cc1ccc(F)cc1Cl)c(=O)n2C,0,0.3033307,8657 -148655,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.087953955,22043 -148667,CCOC(=O)c1cnc(SCc2ccccc2)nc1N,0,0.31978354,8043 -148677,CN(Cc1ccccc1)C(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.12948884,19288 -148689,COc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.20052378,14014 -148690,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.1839184,15199 -148693,O=C(O)CSCc1c(F)cccc1Cl,0,0.16958737,16256 -148722,O=C(c1cc(-c2ccccc2)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.29530984,9000 -148738,OCCc1ccc(-c2ccc(Cl)cc2)o1,0,0.47944975,3895 -148740,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C1CCCO1,0,0.16804737,16388 -148745,Cn1nc(C(=O)NC2CCCCC2)c2ccccc2c1=O,0,0.13548967,18850 -148778,CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.08987909,21926 -148798,COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1,0,0.60143334,2098 -148806,O=S(=O)(Nc1cccnc1)c1cccc(C(F)(F)F)c1,0,0.16751099,16437 -148807,COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.09324896,21742 -148812,C/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1,0,0.61638165,1907 -148824,CCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.23906077,11634 -148825,COC(=O)Nc1nnc(-c2ccncc2)s1,0,0.17209238,16063 -148830,CCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.363566,6649 -148863,COc1ccccc1CC(=O)N(CCC#N)CCC#N,0,0.13545604,18855 -148875,CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,0,0.08327253,22274 -148882,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC2C(=O)O)s1,0,0.21902895,12824 -148893,CCC(Sc1nc(=O)cc(N)n1-c1cccc(C)c1)C(=O)Nc1cc(C)on1,0,0.2048162,13737 -148913,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1Cl,0,0.10533497,21000 -148924,CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O,0,0.39383513,5809 -148930,COc1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2)c1,0,0.1376609,18700 -148936,COc1ccc(C(=O)N2c3ccc(F)cc3CCC2C)cc1OC,0,0.41463935,5268 -148939,Cc1ccc(C(=O)NCc2occc2C(=O)O)o1,0,0.06899618,22789 -148943,O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)C1CCCO1,0,0.50939006,3385 -148995,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.23614806,11810 -148997,CCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.3130147,8274 -149017,CC(C)NS(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1,0,0.16544238,16608 -149020,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.142201,18378 -149045,O=C(O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.11610782,20319 -149070,CCOc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.2214142,12685 -149080,COc1ccc(CC(=O)N2CCCc3ccccc32)cc1OC,0,0.29278836,9089 -149144,CCOc1ccc(Br)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.22767211,12290 -149153,COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1,0,0.64553833,1566 -149157,COC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.18713294,14961 -149173,CSc1cccc(NS(=O)(=O)c2cccs2)c1,0,0.30333084,8656 -149178,CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,0,0.078106575,22498 -149188,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.15464225,17432 -149207,COc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.1836866,15217 -149239,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.20363875,13803 -149240,Cc1occc1C(=O)NCc1ccccc1F,0,0.140434,18497 -149262,Cc1c(Cl)cccc1NC(=O)CCCCCN1C(=O)CCC1=O,0,0.15495113,17418 -149263,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1Cl,0,0.3333345,7580 -149283,Cc1ccc(N2CC(C(=O)NCC3CCCO3)CC2=O)cc1Cl,0,0.12512104,19603 -149316,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.24966185,11068 -149350,CCC(=O)Nc1cccc(NC(=O)COc2ccc(OC)cc2)c1,0,0.16058858,16978 -149358,Cc1ccc(C)c(S(=O)(=O)N2CC(=O)Nc3ccccc32)c1,0,0.35515627,6893 -149379,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC)c2c1,0,0.17177314,16099 -149390,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)N2C(=O)CSC2=N1,0,0.34843096,7093 -149401,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.16486536,16658 -149406,O=C(NC(Cc1ccc(F)cc1)C(=O)O)c1ccccc1,0,0.19065687,14702 -149420,Cc1cc(N2CCCC2=O)c(N)cc1N,0,0.3982325,5702 -149428,Cc1c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C,0,0.06575982,22858 -149436,Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,0,0.39405397,5803 -149455,Cc1nc(NCC2CCCO2)nc2c1C(=O)CC(C)C2,0,0.36551195,6583 -149462,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2c1,0,0.42548627,5018 -149463,CC1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1,0,0.27320865,9956 -149469,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1,0,0.4395679,4694 -149482,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1,0,0.20754091,13566 -149486,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1,0,0.15058742,17758 -149495,Cc1nc2ccccc2c(=O)n1-c1cccc(O)c1,0,0.32834864,7741 -149502,COC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.22891833,12229 -149550,COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1Cl,0,0.34040433,7345 -149557,CCC1(C)Cc2c(C#N)c(N)n(N)c(=S)c2CO1,0,0.38305616,6073 -149581,O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12,0,0.5750255,2416 -149604,CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.2182706,12884 -149613,Cc1nnc(SCc2ccc(F)cc2)s1,0,0.13918605,18579 -149622,O=C(CSc1ccccn1)N1CCN(c2ccccc2)CC1,0,0.14575599,18107 -149644,Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12,0,0.1271984,19450 -149650,O=C(CSc1nnc(Cc2ccccc2)o1)NCCc1ccccc1,0,0.11612097,20317 -149658,CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1,0,0.580205,2350 -149661,CC(C)(C)Cc1nc(-c2ccccn2)no1,0,0.16779688,16403 -149669,CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1,0,0.20046471,14019 -149691,COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl,0,0.2603629,10530 -149710,CCOC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.108947806,20794 -149726,O=C1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CN1,0,0.22293304,12591 -149771,O=C1OCCC1Sc1nnc(-c2ccc(Br)cc2)o1,0,0.23077333,12123 -149783,COC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C,0,0.6587096,1452 -149787,COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C,1,0.29317474,9081 -149804,COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O,0,0.1720221,16074 -149817,CCC(Oc1ccccc1)C(=O)Nc1nnc(C)s1,0,0.12268823,19798 -149823,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc12,0,0.36590374,6572 -149833,N#CCCN(CCC#N)C(=O)c1ccc2c(c1)OCO2,0,0.10850605,20817 -149838,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Br)o1,0,0.29258493,9093 -149857,CCCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nnnn21,0,0.2329661,11986 -149859,CS(=O)(=O)Nc1nnc(Cc2ccccc2)s1,0,0.23206511,12041 -149872,O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.6491957,1528 -149875,C=CCOc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.47727782,3936 -149880,CCOCCCNC(=O)c1ccc2c(c1)OCO2,0,0.11674515,20276 -149881,CCCN1C(=O)c2ccc(C(=O)NC3=NCCS3)cc2C1=O,0,0.18582712,15072 -149905,COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC,0,0.86335576,168 -149912,O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1,0,0.26600468,10275 -149935,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1,0,0.055028874,23095 -149944,Nc1ncnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c12,0,0.34865186,7083 -149958,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccs1,0,0.34746176,7133 -149999,CCN(CC(=O)NC)S(=O)(=O)c1ccc(Br)cc1,0,0.14592458,18088 -150003,Cc1c(N(C)C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15201363,17648 -150018,COc1ccc2nc(C)c3cc(C)oc3c2c1,0,0.61599827,1910 -150035,O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.2012961,13964 -150065,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.25411394,10840 -150083,CCCN(CCO)Cc1ccc(Cl)c(Cl)c1,0,0.36631846,6557 -150084,CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1,0,0.2231204,12581 -150091,CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.3853599,6007 -150100,CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1,0,0.2969802,8925 -150104,Cc1nc(NC(=O)c2cc3c(s2)CCCCC3)sc1C(=O)N(C)C,0,0.76790446,610 -150106,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C,0,0.121587284,19901 -150113,CCOC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.19273974,14550 -150120,Cc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.16525112,16629 -150137,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccncc3)no2)cc1,0,0.19691649,14258 -150155,CC(=O)c1cccc(NC(=O)NCc2ccco2)c1,0,0.18664517,15009 -150158,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C,0,0.24214299,11454 -150170,CCc1noc(C)c1C(=O)NCCc1ccc(OC)c(OC)c1,0,0.14672486,18031 -150173,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccco1,0,0.23724152,11749 -150196,O=c1cccc2n1CC1CC2CN(Cc2c(Cl)cccc2Cl)C1,0,0.44699126,4536 -150211,COc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,1,0.21289487,13194 -150216,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)n1,1,0.6345563,1669 -150232,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.058006417,23043 -150250,CCCc1cc(C(=O)Nc2nccs2)cs1,0,0.2655577,10291 -150251,CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.16657107,16513 -150259,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccoc1C,0,0.54925615,2781 -150271,CCN(CC)c1nc(SCC(=O)O)nc(N(CC)CC)n1,0,0.13624792,18790 -150274,COCCCNC(=O)c1cc(C)nc2ccc(F)cc12,0,0.27007154,10075 -150275,CC(C)(C)c1ccc(SCC(N)=O)cc1,0,0.27204454,9999 -150308,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.38027453,6151 -150310,CSc1nc(-c2ccccc2)nc(SC)c1C(C)=O,0,0.37890667,6190 -150322,O=C(COc1ccc(N2CC(C(=O)O)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1,0,0.1812305,15381 -150329,COc1cccc(-c2nnc(SCC(N)=O)n2-c2ccc(Cl)cc2)c1,0,0.19676526,14271 -150337,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.11169646,20599 -150347,COc1ccc(OCCC(=O)Nc2cc(C)on2)cc1,0,0.14357248,18277 -150359,COCC(C)NCc1ccc(C)cc1C,0,0.29891816,8852 -150364,Cc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1,0,0.30162913,8715 -150368,CCc1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1OC,0,0.50569355,3446 -150369,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C,0,0.19066444,14700 -150403,CCC(C)(C)C(=O)NCc1ccccc1Cl,0,0.24638338,11238 -150416,COC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1,0,0.050575692,23140 -150417,COc1cccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1,0,0.57536566,2411 -150420,CCC1=Nc2ccccc2-c2nnc(SC)nc2O1,0,0.2865738,9350 -150426,CCN1C(=O)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O,0,0.23084792,12116 -150431,O=c1[nH]cnc2scc(-c3ccc(F)cc3)c12,0,0.5464806,2833 -150437,CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)NC(=O)N1,0,0.28607273,9375 -150443,Cc1cc(C(C)(C)C)oc1C(=O)N1CCN(C(=O)c2oc(C(C)(C)C)cc2C)CC1,0,0.42216128,5108 -150462,C=CCNC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.1325949,19058 -150467,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.16998199,16229 -150475,O=C(COc1ccc(Br)cc1Cl)N1CCCC1,0,0.14726071,17988 -150481,CSc1nc2nc(C)cc(-c3ccccc3)n2n1,0,0.2222557,12627 -150518,COc1ccc(C2(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)cc1OC,0,0.122574635,19810 -150528,Cc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCOCC2)c1C,0,0.10568647,20973 -150530,CC(=O)c1c(C)n(CCCOC(C)C)c2ccc(O)cc12,0,0.3025197,8679 -150559,CSc1ccccc1NC(=O)C1CCCO1,0,0.21782993,12920 -150563,COC(=O)c1sc(NC(=O)Cc2cccs2)nc1C,0,0.22431852,12504 -150588,Cc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1,0,0.3637495,6636 -150605,CC(C)Nc1nc2n(c(=O)n1)CCN2C(C)C,0,0.28612974,9369 -150628,CCc1ccc(NC2CC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1,0,0.35057563,7027 -150687,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,0,0.12395182,19692 -150702,CC(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl,0,0.22885509,12232 -150734,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)s1,0,0.2673969,10205 -150741,O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1,0,0.3401114,7355 -150757,CC1(C)Cn2c(nnc2-c2ccccc2)S1,0,0.21322566,13172 -150770,COc1ccc(C)cc1NC(=O)C1CCCCC1C(=O)O,0,0.14655156,18043 -150775,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2)CC1,0,0.11763616,20208 -150791,COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.16931756,16288 -150794,COCc1cc(C)nc2sc(C(=O)OC)c(N)c12,0,0.68200934,1260 -150825,CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21,0,0.53595966,2986 -150828,Cc1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c1C,0,0.22482708,12476 -150832,COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1,0,0.11172887,20596 -150849,CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C,1,0.29892808,8850 -150858,O=C(NC1=NCCS1)c1ccc(Cl)s1,0,0.33483875,7523 -150886,Cc1cc(C)nc(NC2=NCC(=O)N2c2cc(Cl)cc(Cl)c2)n1,0,0.22548355,12432 -150889,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.12097897,19950 -150896,CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.2373305,11742 -150907,COc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC,0,0.1486322,17886 -150909,CCOC(=O)Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.12713012,19456 -150916,CC1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC(C)O1,0,0.2587308,10611 -150943,CCOC(=O)c1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.28324682,9498 -150947,O=C1C2C3C=CC(C3)C2C(=O)N1c1nccs1,0,0.23162298,12071 -150961,C/C(=C\C(=O)Nc1cc(C)on1)c1ccccc1,0,0.2691393,10120 -150971,Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1,0,0.25679848,10712 -150994,Cn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O,0,0.13301554,19036 -151008,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2Cl)=NO1,0,0.41977966,5163 -151025,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C(C)=O)c3)C2)cc1,0,0.19464922,14421 -151048,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccc(C)n1,0,0.38143295,6115 -151097,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16493756,16654 -151102,Cc1cc(Oc2ccccc2)nc(N)n1,0,0.27268907,9972 -151114,Cc1ccc2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2n1,0,0.13272658,19050 -151118,CCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.10090417,21276 -151124,Cc1ccc(S(=O)(=O)O)c(C)c1N1CCCC1=O,0,0.17894003,15566 -151194,COC(=O)CCSc1nccn1Cc1ccccc1,0,0.13603662,18802 -151199,CCc1nc2cc(Cl)c(Cl)cc2[nH]1,0,0.50231636,3511 -151214,CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C,0,0.38977864,5894 -151218,COCCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.15620989,17313 -151225,O=C(O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.12415131,19676 -151246,CC(C)Cn1c(-c2ccccc2F)n[nH]c1=S,0,0.18863507,14855 -151251,CC(C)Oc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.13720657,18727 -151290,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1,0,0.06416659,22898 -151296,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,0,0.119644865,20046 -151306,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1,0,0.19408822,14459 -151324,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1,0,0.47420052,3993 -151361,CC(=O)c1nc(N2C(=O)C3CC=C(C)CC3C2=O)sc1C,0,0.28376678,9477 -151363,O=C(O)c1cccc(CSc2nnc(Cc3ccccc3)o2)c1,0,0.12508944,19608 -151407,Cc1ccc(O)c(NC(=O)c2ccco2)c1,0,0.20454772,13750 -151431,COc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1,0,0.110133365,20711 -151435,COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.289296,9251 -151450,CCc1ccc(CN(C)CCc2ccccn2)cc1,0,0.25659487,10726 -151461,Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl,0,0.110349074,20689 -151473,CCOC(=O)NC(=O)CSc1ccccn1,0,0.14014128,18528 -151488,c1ccc(SCc2nc(-c3cccnc3)no2)cc1,0,0.24356116,11383 -151489,CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1,0,0.25253206,10930 -151501,Cc1ccc(Cn2ccc(NC(=O)c3nc4ncccn4n3)n2)cc1,0,0.2547276,10815 -151512,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.26353353,10398 -151535,COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,0,0.20574878,13678 -151538,CCOc1cc(C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.21836343,12873 -151542,Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.34830153,7097 -151556,O=c1[nH]c(NCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.622044,1831 -151567,CCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1,0,0.08873061,21991 -151571,CCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.39949208,5671 -151586,Cc1cc(C)cc(N2CC(C(=O)O)CC2=O)c1,0,0.1188873,20114 -151588,CCOC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC1,0,0.13314994,19026 -151602,COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.43090364,4880 -151610,Cc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.11584419,20335 -151614,CCN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17660326,15719 -151648,COc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1OC,0,0.12219419,19846 -151658,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccco1,0,0.14041337,18499 -151663,CCCn1nnc(NC(=O)c2ccc(OCC)c(Cl)c2)n1,0,0.19473991,14411 -151674,Cc1ccccc1OCCNC(=O)CNC(=O)c1ccccc1O,0,0.12873472,19340 -151687,CCC(=O)c1ccccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.20270449,13865 -151694,COc1ccc(CNC(=O)Nc2ccc(OC)cc2)cc1,1,0.3397344,7371 -151696,Nc1nonc1-c1nc2ccccc2[nH]1,0,0.35677966,6846 -151702,COc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC,0,0.09628859,21570 -151713,CCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.22864978,12241 -151722,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.19153497,14636 -151732,CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1,0,0.36332253,6661 -151751,CCOC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1025287,21151 -151771,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1,0,0.26685122,10231 -151793,CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.12735873,19444 -151801,CC12CCC(C(=O)NCc3ccccc3)(OC1=O)C2(C)C,0,0.0965275,21550 -151812,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.5593251,2627 -151845,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.34804025,7114 -151857,Cn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.2798642,9648 -151876,CC(=O)NC1CC(C)(C)N(OC(C)=O)C(C)(C)C1,0,0.1384058,18646 -151889,Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1,0,0.3738703,6336 -151916,CC1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.026843354,23288 -151922,CCC(=O)c1ccc(OCCN2CCOCC2)cc1,0,0.32408834,7862 -151935,c1ccc2[nH]c(SCc3cscn3)nc2c1,0,0.304824,8606 -151942,C=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1,0,0.17398538,15915 -151955,c1ccc(-c2noc(-c3ccco3)n2)nc1,0,0.22989313,12180 -151962,O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccccc1,0,0.3849986,6016 -151965,CCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F,0,0.12072238,19973 -151987,COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1Cl,0,0.26661143,10243 -152011,COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12,0,0.5178519,3267 -152016,CCOC(=O)c1cc(NC(=O)c2c(C)noc2C)cc(C(=O)OCC)c1,0,0.29164523,9140 -152018,CN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.18789974,14918 -152019,C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N,0,0.47665763,3948 -152026,CC1CC(C)CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1,0,0.18838376,14874 -152052,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1,0,0.17718409,15680 -152100,COc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC,0,0.3602569,6743 -152114,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1,0,0.2124415,13221 -152119,COc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1,0,0.09490431,21645 -152126,CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.46282476,4213 -152139,Cc1cc(NC(=O)Cc2c(F)cccc2Cl)no1,1,0.14838453,17905 -152161,CC(C)CN(CC(C)C)C(=O)CS(=O)(=O)Cc1ccccc1,0,0.20987195,13380 -152174,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1,0,0.12673062,19487 -152184,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O,0,0.085126355,22184 -152195,Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.39370278,5815 -152213,COc1ccc(OCCCN2CCCC(C)C2)cc1,0,0.2626056,10430 -152263,CC(=O)c1cccc(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.1424399,18363 -152271,CSc1cccc(NC(=O)CSc2nnc(C)s2)c1,0,0.10059809,21287 -152335,CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1,0,0.23662527,11779 -152381,COCC(=O)NC(c1ccccc1)c1ccccc1,0,0.23115282,12096 -152388,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2,0,0.64192307,1598 -152397,CC(C(=O)NC1CCCCCC1)N(c1ccccc1)S(C)(=O)=O,0,0.13610296,18798 -152404,CC(c1ccccc1)C1CC(=O)N(Cc2ccco2)C1=O,0,0.20200682,13919 -152412,CC(C)Nc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.22521949,12452 -152439,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)o1,0,0.4081413,5435 -152457,CCCCS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.12989108,19248 -152462,COC(=O)c1ccccc1NC(=O)NCc1ccccn1,0,0.12737258,19443 -152477,CNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.11089052,20651 -152489,Cc1occc1C(=O)Nc1nccs1,0,0.18678452,14999 -152496,CC12C(=O)N(n3cnnc3)C(=O)C1C1C=CC2C1,0,0.27506274,9868 -152519,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.06800824,22805 -152526,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.32358718,7885 -152529,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)o2)c1,0,0.31909135,8067 -152541,COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC,0,0.0883835,22013 -152544,COc1ccc(NC(=O)N2c3ccccc3CC2C)cc1OC,0,0.24562898,11282 -152552,CN(c1ccc(C(=O)NCc2ccccc2)cc1)S(C)(=O)=O,0,0.13017435,19234 -152577,COc1ccc(CC(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1,0,0.18936193,14806 -152585,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1,0,0.3925517,5835 -152596,COc1cc(Br)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.094336346,21682 -152609,CN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.17401081,15911 -152621,COC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.1900604,14742 -152651,COCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.11337432,20485 -152656,CCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C,1,0.8198216,344 -152670,CCCCN(CC)C(=O)c1cccc(Cl)c1,0,0.17614073,15763 -152683,Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,0,0.1843548,15174 -152698,O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1,0,0.17863782,15586 -152731,CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,0,0.25684738,10708 -152753,[O-][n+]1onc2c1CCC1N(O)CCC21O,0,0.21810867,12899 -152761,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C,0,0.17930287,15530 -152783,CCN(CC)C(=O)Cn1cnc2ccccc2c1=O,0,0.111920595,20583 -152787,O=C(CSCCO)Nc1cc(C(F)(F)F)ccc1Cl,0,0.21618956,13012 -152794,Cc1cc(C)n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.42319787,5080 -152817,CCOC(=O)C1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1,0,0.060433816,22987 -152822,Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1,0,0.59194785,2206 -152854,Cc1cccc(NC(=O)COc2ccccc2C)n1,0,0.18159328,15352 -152855,O=C(O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1,0,0.16586085,16578 -152874,CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1,0,0.27416205,9914 -152889,COc1cccc(Nc2nc(=O)[nH]nc2C)c1,0,0.19932726,14096 -152904,COC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C,0,0.24136351,11499 -152954,COc1ccc(CN/C=C2\CCCCC2=O)cc1,0,0.45827928,4302 -152955,CC(SCCc1ccccn1)C(=O)O,0,0.13129812,19150 -152961,CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O,1,0.6928344,1166 -152980,COCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.11294717,20520 -153006,Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1,0,0.2522296,10949 -153019,COc1ccc(OC)c(-c2nc(C)sc2CC(=O)O)c1,0,0.34168348,7305 -153024,Cc1cc2c(cc1C)NC(c1ccccn1)C1=C(CC(C)(C)CC1=O)N2,0,0.658194,1454 -153029,O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.5480825,2796 -153045,CC(=O)Nc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.5528153,2723 -153049,CC(=O)c1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,0,0.2083669,13499 -153052,CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.1294423,19290 -153055,CCOC(=O)c1c(NC(N)=O)sc(C)c1C,0,0.3148098,8222 -153067,CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1,1,0.22653632,12359 -153078,CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O,0,0.5076804,3418 -153079,CCN1C(=O)CC(N2CCC(Nc3ccc(F)cc3)CC2)C1=O,0,0.21596412,13025 -153098,CC(NS(=O)(=O)c1ccccc1)C(N)=O,0,0.13395229,18968 -153119,CCOc1ccccc1C(=S)N1CCCC1,0,0.19308807,14529 -153138,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1,0,0.19801219,14174 -153154,C=CCNS(=O)(=O)c1ccc(OC)c(C)c1,0,0.23524645,11864 -153158,Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12,0,0.45240343,4436 -153181,Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.36154598,6707 -153215,CCOC(=O)CSc1nc2ccccc2n2cnnc12,0,0.20057914,14013 -153229,O=C(O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.17947531,15517 -153233,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12,0,0.91916716,45 -153234,COC(=O)c1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,0,0.19585067,14326 -153272,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.10410547,21074 -153275,CCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.17826629,15610 -153276,O=C(c1cc(Br)ccc1Cl)N1CCC2(CC1)OCCO2,0,0.20881397,13456 -153304,COC(=O)C(C)N(C#N)c1nc(C)nc(C)n1,0,0.28708154,9330 -153323,COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F,0,0.3512112,7010 -153325,Cn1c(CN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.35427958,6918 -153366,CCOC(=O)C1CCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.12029352,19998 -153376,C=C(C)CSCc1nc2ccccc2[nH]1,0,0.2811555,9572 -153391,COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2)CC1,0,0.20486999,13731 -153399,CCCC(=O)NCc1nc2ccccc2n1C,0,0.18346521,15236 -153406,CCCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.47427398,3989 -153414,Cc1nc2cc(Cl)ccc2n1CCO,0,0.21707356,12965 -153426,CCCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.069759086,22769 -153436,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1,0,0.46823564,4102 -153437,Cc1c(C(=O)O)sc2ncnc(N3CCCCC3C)c12,0,0.26932117,10109 -153446,COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1,0,0.32158884,7969 -153456,CCOC(=O)Cc1csc(NC(=O)c2ccco2)n1,0,0.14882325,17875 -153460,C/C(=C\C(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.5439613,2872 -153470,CCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O,0,0.20342143,13819 -153515,O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccc(C(=O)O)cc1,0,0.06526844,22872 -153533,CCOc1ccc(NC(=O)C/C(N)=N/O)cc1,0,0.13085984,19185 -153539,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,0,0.09806657,21446 -153544,COc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.11613356,20316 -153546,CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.2706933,10049 -153549,CN(c1ccccc1C(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.171102,16155 -153554,CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1,0,0.2953527,8997 -153615,Cc1nc2ccccc2c2c1C(=O)N(C)C2=O,0,0.39324272,5821 -153627,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1cccs1,0,0.15860619,17144 -153643,Cn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21,0,0.22447963,12490 -153670,CC(C)c1ccccc1NC(=O)c1cnccn1,0,0.20839556,13497 -153695,COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC,0,0.53399277,3019 -153711,Cc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O,0,0.17207327,16066 -153719,CCCCc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.13412164,18950 -153747,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccccc1,0,0.32368162,7877 -153750,CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1,0,0.14338739,18293 -153753,CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21,0,0.62572294,1781 -153757,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.113162264,20507 -153769,Cc1cc(Cl)c(OCCCn2cncn2)c(Br)c1,0,0.29021287,9209 -153774,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.14132033,18440 -153810,Cc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.15249197,17607 -153829,COC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1,0,0.27367267,9938 -153863,O=c1ccnc(NCCc2ccccc2)[nH]1,0,0.22504032,12460 -153864,CC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1,0,0.24978061,11062 -153882,O=C(CCC1CCCCC1)Nc1ccccc1O,0,0.2564094,10734 -153888,CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.11287705,20523 -153893,Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1,0,0.18423337,15185 -153916,O=S(=O)(N1CCCCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.1685874,16337 -153919,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1,0,0.24001987,11575 -153930,O=C(NC1CCCC1)c1ccc(COCC(F)(F)C(F)F)o1,0,0.28358477,9481 -153965,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.08850495,22005 -153967,CNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.1998011,14067 -153984,Cc1ccc(C(=O)NCCN(C)C)c(C)c1,0,0.16888386,16315 -154001,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1OC,0,0.09340174,21735 -154010,Cn1c(NCc2ccccc2)cc(=O)n(C)c1=O,0,0.16151841,16913 -154022,CSc1ccccc1NS(=O)(=O)c1ccccc1,0,0.32706186,7778 -154042,O=C(Nc1cccc(O)c1)c1ccccc1,0,0.28237763,9528 -154070,COc1cccc(-c2nnc(NC(=O)Cc3cccs3)s2)c1,0,0.29165822,9139 -154094,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)o1,0,0.19013982,14730 -154154,O=C(NCCCN1CCCC1=O)Nc1ccc(Cl)cc1,0,0.092269644,21793 -154168,COc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1OC,0,0.09495274,21643 -154178,Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1,0,0.20010263,14046 -154181,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)[nH]c2c1,0,0.8052151,404 -154188,COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.09538406,21611 -154189,COC(=O)Nc1nc2c(C)cccc2s1,0,0.42608172,5005 -154190,COc1ccc(Br)cc1C(=O)NCc1cccnc1,0,0.21567175,13040 -154201,O=C(NCCOc1ccccc1)c1cc2ccccc2o1,0,0.35234508,6982 -154237,CCc1ccccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16411082,16720 -154255,COc1ccccc1CNc1ccc(N2CCCCC2)cc1,0,0.5480552,2797 -154280,Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1,0,0.14524686,18157 -154296,O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCc2ccccc21,0,0.6991956,1107 -154363,CCOC(=O)c1ccccc1NC(=O)COC,0,0.17492034,15849 -154397,Cc1cc(=O)n2[nH]c(COc3ccccc3)nc2n1,0,0.15589918,17343 -154407,CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1,0,0.5348906,3004 -154411,CON(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.09210807,21804 -154413,COc1ccc(S(=O)(=O)Nc2cccc(C)n2)c2ccccc12,0,0.51403326,3318 -154438,CCOc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.21702683,12969 -154445,CC(=O)Nc1c(O)nc(SCC(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O,0,0.14199689,18391 -154449,Cc1ccc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.45665014,4338 -154474,CN=C1SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C,0,0.18044424,15438 -154481,CCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1,0,0.10309445,21119 -154508,Cc1cccc(NC(=O)C(C)Oc2ccccc2C)n1,0,0.21430407,13116 -154511,CCOC(=O)c1cc(C)n(CCCN2CCOCC2)c1C,0,0.18766691,14935 -154545,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO,0,0.5557526,2672 -154556,COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C,0,0.16363157,16755 -154565,CCOc1ccccc1OCCCCN1CCCC1,0,0.28627303,9363 -154590,COc1ccccc1NS(=O)(=O)c1ccccc1C#N,0,0.27866405,9709 -154604,CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1,0,0.33587444,7491 -154608,Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1,0,0.4391424,4707 -154625,COc1cccc(OC)c1Oc1ccc(C(F)(F)F)cn1,0,0.41213334,5326 -154637,O=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1,0,0.19522701,14371 -154648,CCSc1nnc(NC(=O)c2csc(C)c2)s1,0,0.29203907,9121 -154652,O=C(NCc1ccncc1)c1cccc(F)c1,0,0.10991478,20724 -154659,COc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17655171,15726 -154672,COc1ccc(CNc2nc(SC)n[nH]2)cc1OC,0,0.15965769,17056 -154702,Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1,0,0.110143736,20709 -154707,CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(C)cc(=O)[nH]3)sc2c1,0,0.3966344,5737 -154716,O=C(CSCCO)Nc1cccc(C(F)(F)F)c1,0,0.18967539,14777 -154741,CC(=O)OCCN1C(=O)c2cccnc2C1=O,0,0.14327803,18304 -154759,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.2816846,9550 -154777,O=S(=O)(c1cccs1)N1CCC(Cc2ccccc2)CC1,0,0.18999808,14752 -154780,Cc1ccc(N(C(C)C(=O)N2CCC(C)CC2)S(C)(=O)=O)cc1C,0,0.12349347,19730 -154785,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.15783885,17195 -154856,COc1ccc(-n2c3c(cc(C(=O)N4CCCCC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.20411329,13769 -154866,Cc1ccc(SCc2cc(=O)n3[nH]c(C)nc3n2)cc1,0,0.26927993,10113 -154894,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cccc(C)c2)CC1,0,0.16108398,16943 -154910,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.14270552,18348 -154921,CCOc1cccc(Oc2ccc(C(F)(F)F)cn2)c1,0,0.35339972,6947 -154929,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccco1,0,0.12099686,19948 -154948,CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.2916343,9141 -154967,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccnc1,0,0.26618752,10266 -154981,COc1ccccc1OCCCn1cc(C#N)c2ccccc21,0,0.6143862,1926 -154982,COc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1,0,0.18198822,15329 -155011,CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1,0,0.40175766,5602 -155026,COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1,0,0.7284194,905 -155027,CCSc1nc2ccccc2n1CC(N)=O,0,0.16768757,16415 -155028,Cn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O,0,0.21195656,13253 -155034,Cc1ccccc1NC(=O)c1ccccc1O,0,0.26310012,10413 -155041,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(C(=O)OCc2ccccc2)CC1,0,0.11595986,20331 -155044,O=C(O)CCN1C(=O)c2ccccc2C1=O,0,0.12801413,19387 -155092,Nn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.29832312,8874 -155129,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,0,0.43055022,4886 -155184,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c(Cl)c1,0,0.18959971,14786 -155193,CC1CC(=O)C=C(O)C1C(=O)OC(C)(C)C,0,0.20201775,13918 -155207,Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1,0,0.27390367,9922 -155221,C=CCNC(=O)CCCC(=O)NCC=C,0,0.2187666,12842 -155227,CCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.13739231,18715 -155236,COc1ccccc1-c1noc(-c2ccccc2)n1,0,0.36930385,6466 -155248,COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1,0,0.48999313,3712 -155301,COc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl,1,0.19555847,14344 -155302,CN(C)S(=O)(=O)Nc1ccc(Br)cc1F,0,0.22375564,12542 -155304,CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22167198,12666 -155311,CCOc1cccc(-c2cc(=O)[nH][nH]2)c1,0,0.2581247,10638 -155314,CCOC(=O)C1CCCN(Cc2cccc(Cl)c2)C1,0,0.23253103,12018 -155332,COC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1,0,0.15905108,17100 -155354,Cc1cc(=O)n2nc(-c3ccccc3)sc2n1,0,0.30055967,8767 -155367,CCOc1ccccc1NC(=O)Nc1cc(OC)ccc1OC,0,0.33239764,7619 -155368,CCn1c(C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.22130671,12688 -155369,Cc1ccc(C)c(NC(=O)CCN2CCOCC2)c1,0,0.16471143,16668 -155378,COc1ccc(N2CCN(C(=O)C(OC(C)=O)c3ccccc3)CC2)cc1,0,0.16887197,16317 -155395,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccc2)c1,0,0.1789297,15568 -155399,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1,0,0.09645765,21555 -155432,COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C,0,0.7795821,540 -155438,COc1cc(NC(=O)C(C)Oc2ccccc2)c(C(=O)O)cc1OC,0,0.08841096,22011 -155453,CC(C)(C)NC(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.1443412,18222 -155458,Cc1cc(C)n2nc(-c3cccnc3)nc2n1,0,0.1791284,15547 -155494,CCN(CC)/C(=N/O)NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.11355775,20475 -155499,CCOc1cc(C(=O)O)cc(Cl)c1OCC#N,0,0.22121894,12696 -155509,Cc1cccc(OCC(=O)Nc2cccc(O)c2)c1,0,0.2434416,11388 -155510,O=C(NCCc1ccccc1)c1ncn[nH]1,0,0.12173892,19887 -155532,CCC(=O)Nc1nc2ccccc2n1CCN(CC)CC,0,0.21952052,12792 -155539,COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.42834756,4951 -155546,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O,0,0.42817795,4955 -155557,O=C1OCCC1Sc1nc2ccccc2s1,0,0.32982004,7691 -155569,O=C(Nc1ccon1)c1ccccc1Cl,0,0.22010238,12768 -155573,COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1,0,0.38649642,5977 -155641,O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12,0,0.1143869,20425 -155654,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1,0,0.29200968,9124 -155659,COc1ccc(C)cc1S(=O)(=O)N1CCCCC1,0,0.17328262,15972 -155681,COc1cc(CNCCO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.31239578,8297 -155763,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1,0,0.24145563,11492 -155770,COC(=O)CC1=Nc2ccccc2NC(=O)C1,0,0.18209141,15319 -155777,CCOc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,0,0.62722516,1763 -155809,COc1cccc(NC(=O)Cc2nnc(SCCOc3ccccc3)n2C)c1,0,0.20325924,13826 -155812,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.23245703,12021 -155817,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.13211738,19094 -155824,c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.24541664,11294 -155835,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1SC)S(C)(=O)=O,0,0.16736981,16449 -155848,CC(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2C,0,0.31234434,8303 -155853,Cc1csc(NC(=O)CSc2nnc(C)s2)n1,0,0.1772988,15674 -155911,O=C(NCc1nc(-c2ccccc2)no1)c1ccc(Br)o1,0,0.24583502,11264 -155918,Cn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCC1,0,0.08144533,22348 -155929,CCc1noc(C)c1C(=O)Nc1ncc(C)s1,0,0.21095647,13310 -155952,CN(C)S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.1432077,18310 -155962,COc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.23009175,12165 -155978,O=C(COc1ccccc1F)NC1CC1,0,0.0846924,22207 -156001,COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.14336473,18297 -156028,CC(=O)N(C(C)=O)c1c(N2CCOCC2)c2ccccc2oc1=O,0,0.19839671,14157 -156034,COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)o2)cc1,0,0.54801214,2800 -156053,O=C(NCc1ccccn1)c1cc(-c2ccccc2)on1,0,0.26706418,10221 -156064,CC(=O)Cc1ccccc1OCC(=O)O,0,0.10980906,20732 -156080,O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.34352708,7245 -156081,COC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.11785609,20193 -156082,Cc1nn(C)c(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.14060614,18484 -156087,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1C,0,0.13562407,18836 -156097,O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl,0,0.48155594,3847 -156103,Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1,0,0.52388453,3179 -156127,Cn1c(=O)c2ncn(CC(=O)NCCOc3ccc(C(C)(C)C)cc3)c2n(C)c1=O,0,0.2621582,10450 -156145,COC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C,0,0.38332433,6060 -156148,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,0,0.13548784,18851 -156149,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(O)cc1,0,0.193839,14483 -156152,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.22884874,12234 -156172,O=C(NCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.3885089,5926 -156183,Clc1ccccc1Cn1nnc(-c2cccs2)n1,0,0.27803046,9733 -156192,O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N1CCOCC1,0,0.10824958,20833 -156245,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.10433558,21055 -156268,CCCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.14252271,18357 -156322,Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C,0,0.62482274,1797 -156326,CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1,0,0.5465654,2832 -156344,Cc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1,0,0.4601352,4265 -156351,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCC2,0,0.38474992,6027 -156364,O=C(O)C1CCCCC1C(=O)NCCc1cccc(Cl)c1,0,0.15148148,17688 -156381,COc1ccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1OC,0,0.32631227,7799 -156386,CCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.9340527,29 -156408,Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1,0,0.23978123,11590 -156412,C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1,0,0.3433432,7252 -156433,O=C(Nc1nccs1)c1ccc(COc2ccc(F)cc2)o1,1,0.36236027,6685 -156460,CCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.20701613,13603 -156493,COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1,0,0.11849092,20142 -156503,Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1,0,0.15598492,17334 -156514,COC(=O)C1CCN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)CC1,0,0.14039208,18502 -156541,Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1,0,0.10175492,21205 -156547,CC12C(=O)N(c3nccs3)C(=O)C1C1C=CC2C1,0,0.33267722,7612 -156563,CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC)cc2)cc1,0,0.18825372,14886 -156564,CCCC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O,0,0.19958407,14086 -156576,c1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.2914123,9157 -156593,O=C(C1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1)N1CCOCC1,0,0.09974399,21348 -156607,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1,1,0.862035,174 -156626,O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.30519056,8589 -156651,O=C(CCN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.31266108,8287 -156665,NC(=O)C1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.39756504,5718 -156672,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1,0,0.21793,12911 -156674,Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1,0,0.20064677,14006 -156679,O=C1CC(C(=O)Nc2ccccc2)N=C(N2CCCCC2)N1,0,0.15513918,17399 -156682,Nc1ccccc1NC1=CC(=O)CC(c2ccco2)C1,0,0.467242,4125 -156685,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1,0,0.13524747,18869 -156712,O=C(O)CCC(NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C(=O)O,0,0.10017628,21324 -156729,CN(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.31227553,8307 -156730,CCOc1ccccc1NC(=O)Cc1ccccc1OC,0,0.25915304,10595 -156732,CCOc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.2282763,12257 -156742,CCOc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.4553798,4373 -156751,O=C(c1cccc(F)c1)N1CCc2ccccc2C1,0,0.24799953,11163 -156755,Cc1c(NC(=O)CSc2ccccn2)c(=O)n(-c2ccccc2)n1C,0,0.07880239,22460 -156756,COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.20598269,13668 -156762,CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.1906708,14699 -156770,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.3391156,7391 -156778,CCOC(=O)N1CCN(c2cc3nccnc3cc2F)CC1,0,0.203506,13816 -156785,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(C)cc1,0,0.15330122,17539 -156789,Cc1ccc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.12870724,19342 -156821,COc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.64546365,1567 -156822,CC(=O)c1c(C)nc(C)nc1NC(=O)Cc1ccccc1,0,0.19974846,14072 -156839,Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.100669354,21282 -156869,COc1ccccc1CNS(=O)(=O)c1cc(C)ccc1OC,0,0.2825683,9520 -156879,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11478378,20400 -156923,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.56225276,2588 -156928,COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1Cl,0,0.36007914,6749 -156938,CCC(Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1,0,0.27495524,9872 -156957,CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.09486101,21646 -156970,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1,0,0.29253122,9094 -156986,O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,1,0.51393247,3322 -157021,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.41899246,5173 -157022,CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCCC,0,0.24183467,11468 -157024,CCCCN(CCCC)CCCNC(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.21052459,13339 -157042,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.32996723,7687 -157070,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc(Cl)cc2)=NO1,1,0.2802631,9625 -157079,COCCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,0,0.13608405,18800 -157083,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.33590505,7490 -157102,CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O,0,0.23729017,11747 -157120,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.38007984,6158 -157132,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1,0,0.2335937,11952 -157168,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.16824433,16371 -157177,CCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.26513505,10313 -157181,CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.25061026,11020 -157198,CCCCN1C(N)=NC[C@@H]1C(C)O,0,0.19129932,14655 -157199,CCCCN1C(=O)C(=O)NC[C@@H]1CCCCN,0,0.109798186,20733 -157209,COc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.33027795,7677 -157226,CC(C)NCC(O)COc1cccc2ccccc12,0,0.32417604,7858 -157246,CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1,0,0.3782174,6211 -157268,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0,0.8425465,255 -157279,C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1,0,0.23407643,11925 -157288,Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.57158476,2458 -157289,O=C(O)C1=CCCNC1,0,0.1587541,17126 -157297,C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0,0.24589922,11261 -157299,Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12,0,0.1675206,16435 -157335,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.16988248,16235 -157357,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.113255754,20497 -157359,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1,0,0.17426376,15892 -157367,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc2c(c1)OCO2,0,0.08557924,22159 -157386,COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.18595031,15066 -157411,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.16161208,16904 -157428,CCOC(=O)C1CCCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.09354938,21726 -157429,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OCCOc1ccccc1)C2c1ccc(C)o1,0,0.48590514,3779 -157447,COc1ccc(N2CCN(CCCNC(=O)CC3Oc4ccc(C)cc4NC3=O)CC2)cc1,0,0.14727014,17986 -157460,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCC2(CC1)OCCO2,0,0.15860291,17145 -157461,O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCC2(CC1)OCCO2,0,0.2790586,9685 -157484,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.1617967,16890 -157489,CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.31826878,8099 -157497,CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.37739903,6239 -157509,CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.07334762,22657 -157518,c1ccc(-c2nc(C3CCCCC3)c3ccccc3n2)cc1,0,0.7711552,588 -157528,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.2353715,11857 -157531,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.37370425,6339 -157547,COc1ccc(CNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.6686642,1376 -157565,CC(C)C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.35446066,6914 -157589,CCCc1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.6742857,1335 -157592,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NC(C)C,0,0.153143,17551 -157593,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC,0,0.16759181,16422 -157606,CC(C)CCNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.25503227,10801 -157610,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.6195014,1872 -157618,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.17589168,15783 -157619,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.20184702,13930 -157623,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1,0,0.22522573,12449 -157657,COc1cc2[nH]c3c(c2cc1OC)CCN1CCCC[C@@H]31,0,0.55307674,2716 -157715,C=CC12CN(C)[C@@H]3C4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,0,0.523805,3180 -157751,Oc1ccc(C[C@@H]2CNCCN2CC2CCCCC2)cc1,0,0.27565554,9839 -157752,Oc1ccc(C[C@@H]2CNCCN2CCCCC2CCCCC2)cc1,0,0.3358494,7493 -157769,Oc1ccc(C[C@H]2CNCCN2CCC23CC4CC(CC(C4)C2)C3)cc1,0,0.54675406,2823 -157770,c1ccc(C[C@H]2CNCCN2CCC23CC4CC(CC(C4)C2)C3)cc1,0,0.5044035,3462 -157779,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.49285796,3659 -157788,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1,0,0.15300351,17568 -157791,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.3422641,7291 -157798,O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1,0,0.50281507,3501 -157813,COc1ncccc1-c1nnn(-c2ccccc2Br)n1,0,0.32036933,8021 -157823,C[N+](C)(C)CCCCCC[N+](C)(C)C,0,0.36944288,6463 -157825,COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1OC,0,0.6089656,2007 -157832,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccc(O)cc23)c1,0,0.74715644,764 -157833,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(O)c2)c1,0,0.33685216,7459 -157932,O=C(O)C(c1ccccc1)c1ccccc1,0,0.3468856,7154 -157940,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,0,0.4468473,4540 -157949,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0,0.25870568,10613 -157955,COc1cc(/C=C/C(=O)O)cc(OC)c1O,0,0.21373203,13145 -157974,O=C(NCc1ccccc1)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1,1,0.34894454,7074 -157988,Cc1cc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)nn1C,0,0.10449412,21040 -157995,CCCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1,0,0.14776772,17949 -158003,COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@]3(C)NC(=O)c1ccccc1)[C@@H]2C,0,0.2161681,13014 -158004,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1,0,0.23094948,12105 -158019,CCC/C=C1/CCCOC(C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1,0,0.23873676,11656 -158034,C=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C,0,0.20710342,13597 -158052,COC(=O)c1ccc2ccccc2n1,0,0.26645827,10252 -158080,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.37157574,6402 -158121,CCc1nnc(SCc2cccc(F)c2)nc1CC,0,0.17913906,15546 -158149,CCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1,0,0.81958336,346 -158175,O=C(Nc1cccc2c1CCCC2)c1ccc(F)cc1,0,0.41902536,5171 -158179,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.2097973,13386 -158182,CC1(C)C(=O)N(c2ccccc2)C(=O)c2ccccc21,0,0.4747833,3985 -158183,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.22635481,12369 -158185,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.13156237,19129 -158188,CC(C)C(C)N(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc2ccccc2n1,0,0.26130736,10487 -158204,COC(=O)C1(C)CCC(C(=O)Nc2ccccc2)C1(C)C,0,0.1727957,16017 -158217,COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1,0,0.14856355,17891 -158222,Cc1ccc(Sc2ncccc2C(N)=O)cc1,0,0.30143824,8726 -158231,COC1Cc2ccccc2N(C(N)=O)c2ccccc21,0,0.2338985,11937 -158250,Clc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1,0,0.34790215,7122 -158251,COc1cccc(OC)c1C(=O)NCCc1ccccc1,0,0.23684627,11766 -158252,O=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1861734,15047 -158260,N#Cc1c(F)cccc1NCCCn1ccnc1,0,0.24310556,11402 -158267,CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.120209895,20004 -158276,O=C(CC(=O)Nc1ccccc1)Nc1ccccc1,0,0.21952328,12790 -158290,O=C(CNC1CCCCC1)Nc1cccc([N+](=O)[O-])c1,0,0.14778696,17948 -158291,O=[N+]([O-])CC(c1ccccc1)c1c[nH]c2ccccc12,1,0.714139,1000 -158306,O=C(NCCCCc1ccccc1)c1ccc(F)cc1,0,0.24049318,11545 -158331,Cc1cc(NC(=O)c2cccc(Br)c2)no1,0,0.23595177,11818 -158338,NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18967117,14778 -158344,CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O,1,0.7164523,988 -158351,O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c2ncccc12,0,0.46520936,4165 -158362,CCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1,0,0.2860298,9377 -158383,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)n1,0,0.07164488,22711 -158395,O=S(=O)(c1ccccc1)N1CCNCC1,0,0.19289961,14541 -158407,O=C1CCC([N+](=O)[O-])C(c2ccc(C(F)(F)F)cc2)N1,0,0.16019928,17009 -158412,CC(=O)Oc1c(C(C)C)cc(N(C(C)=O)c2ccccc2)cc1C(C)C,0,0.39223748,5840 -158415,O=C(Nc1ccccc1Cl)O/N=C/c1ccc(F)cc1,0,0.43121773,4870 -158417,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.17161505,16113 -158419,O=c1cc(CCl)nc(Cc2c(Cl)cccc2Cl)[nH]1,1,0.6669774,1386 -158435,COC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20863256,13472 -158438,COc1ccc(C(=O)Nc2cccc(C(=O)Nc3cc(C)ccn3)c2)cc1,0,0.42518857,5030 -158441,O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1)c1cc([N+](=O)[O-])ccc1Cl,1,0.7484604,755 -158443,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(C)cc32)ccc1O,0,0.82241327,330 -158452,COc1ccc(CCCC(=O)NCCc2ccccc2)cc1,0,0.17711696,15687 -158493,CC(=O)c1ccc(NC(=O)C2CCCC2)cc1,0,0.17458132,15871 -158500,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,0,0.63824594,1635 -158504,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.42883572,4936 -158521,O=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16956326,16259 -158527,COc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OC,0,0.21131323,13293 -158537,COc1cc(OC)cc(C(=O)NCCCCNC(=O)c2cc(OC)cc(OC)c2)c1,0,0.25563318,10781 -158545,Cc1ccccc1Sc1ncccc1[N+](=O)[O-],0,0.3899812,5889 -158556,COc1ccc(OC)c(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.43503222,4792 -158557,O=C(O)c1cccc2c1/C(=N/O)c1ccccc1-2,0,0.3386896,7405 -158560,Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1Br,0,0.36682537,6537 -158561,O=C(c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1,0,0.19490255,14397 -158576,COCN1C=Nc2cccc3cccc1c23,0,0.37416047,6330 -158580,CC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1,0,0.36790618,6507 -158589,CC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1O,0,0.32162488,7967 -158600,COc1ccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)cc1OC,0,0.6421255,1593 -158623,COc1cc(OC)c(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1,0,0.9174037,51 -158626,COc1ccc(NC(=S)NCc2ccccc2OC)c(OC)c1,0,0.33663124,7468 -158631,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(F)c1,0,0.14400002,18243 -158644,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1OC,0,0.39044523,5880 -158659,CN(C(=O)c1ccccc1)c1nccnc1C#N,0,0.2750736,9867 -158666,COc1ccccc1C1=NCc2nnc(CSC)n2-c2ccc(Cl)cc21,0,0.4518965,4446 -158669,COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(OC)c1,0,0.80679053,398 -158673,CN(C)c1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.23026714,12156 -158677,COCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.40085632,5628 -158679,S=c1[nH]nc(-c2ccco2)n1-c1ccc(Br)cc1,0,0.41577157,5245 -158683,COc1cc(Br)ccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.6397214,1621 -158727,Nc1nnnn1/N=C/c1cc(Br)ccc1O,0,0.31222272,8310 -158736,CCOc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1,0,0.480321,3869 -158749,COc1ccc(C(=O)c2cn(-c3cccc(Br)c3)nc2C(C)=O)cc1,0,0.611041,1976 -158774,O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cccnc1,0,0.6864154,1229 -158784,CCc1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.35482305,6904 -158789,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1OC,0,0.6086743,2010 -158820,Cc1cccc(NC(=O)CCCc2ccccc2)c1C,0,0.22584301,12411 -158855,Clc1ncccc1OCc1ccccc1,0,0.27374008,9934 -158857,O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCO,1,0.8609975,179 -158858,O=C(Nc1c(F)cccc1F)C(c1ccccc1)c1ccccc1,0,0.31129286,8346 -158865,COc1ccccc1NC(=O)C1CC(C)OC1=O,0,0.1412217,18448 -158871,Cc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.18212503,15318 -158873,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.14681758,18025 -158881,O=C(c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,0,0.27430245,9905 -158888,O=C(O)C(Oc1ccc2ccccc2c1)c1ccccc1,0,0.55070496,2764 -158889,CC(=O)Nc1ccc(NC(=O)CCCc2ccccc2)cc1,0,0.14856863,17890 -158900,O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.203519,13813 -158912,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1,0,0.68819386,1214 -158915,COc1ccc(OCCCCc2c(C)n[nH]c2C)cc1,0,0.299387,8829 -158925,COc1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,0,0.5169851,3278 -158953,O=C(NC1CCCc2ccccc21)c1cccc(F)c1,0,0.2751492,9859 -158994,NC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.097944364,21455 -159006,O=C(N/N=C/c1ccoc1)c1cccc(OC(F)(F)C(F)F)c1,0,0.31143612,8342 -159008,COc1ccc(C(=O)CCc2ccccc2)c(O)c1,0,0.3908856,5870 -159019,COc1ccc(C(=O)CCc2ccc(OC)c(OC)c2)cc1,0,0.41097912,5352 -159023,CCN(CC)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(N(CC)CC)cc2)cc1,0,0.22614658,12381 -159048,Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c1,0,0.49988446,3555 -159094,COc1ccc(OC(=O)Cc2cccc3ccccc23)cc1,0,0.41462126,5270 -159113,Clc1ccc(C2=CSC3=NCCN23)c(Cl)c1,0,0.56454414,2560 -159123,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.428425,4948 -159124,CN(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1,0,0.40379155,5550 -159132,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c1,0,0.29226065,9109 -159146,Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1,0,0.41700327,5222 -159147,Cc1cccc(C(=O)NNC(=S)NC(=O)c2ccccc2)c1,0,0.12235794,19831 -159170,Nc1ccc(N=Nc2ccccc2O)c(N)c1,0,0.6021569,2090 -159195,CCc1cccc(CC)c1C(OC(C)=O)c1cccnc1,0,0.1900204,14750 -159218,OCc1ccc(N=Nc2ccccc2)cc1,0,0.3980825,5705 -159219,CN(C)c1ccc(Nc2cc(Cl)ncn2)cc1,0,0.35375994,6936 -159222,O=C(NCc1ccccc1F)C12CC3CC(CC(C3)C1)C2,0,0.3347592,7529 -159228,CC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1,0,0.19769868,14201 -159235,CN(CCCC(=O)O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.23991665,11582 -159249,O=c1[nH]c(-c2ccccc2)ncc1Oc1ccccc1,0,0.53692806,2974 -159254,[O-][n+]1ccccc1/C=C/c1ccccc1,0,0.61284137,1946 -159256,COc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0,0.44478813,4588 -159260,CCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.37891957,6189 -159275,COc1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1,0,0.13034591,19226 -159280,COc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.31567544,8190 -159304,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,0,0.12745519,19435 -159314,CCOc1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1,0,0.23869407,11664 -159338,Nc1ccc(CCc2ccc(N)cc2)cc1,0,0.4883778,3737 -159384,CCN(CC)c1ccc(NC(=O)C2CCCC2)cc1,0,0.28301558,9505 -159391,CSc1ncc(Sc2ccccc2)c(C(=O)O)n1,0,0.1860247,15060 -159392,COc1ccc(C(O)Cc2nccn2C)cc1,0,0.2352853,11861 -159420,Brc1cccc(C=Nc2cccc3ncccc23)c1,0,0.8044481,408 -159454,COc1cccc2c1-c1c(C(=O)O)cccc1C2=O,0,0.32834244,7742 -159460,CC1CCc2cccc3c(O)cc(=O)n1c23,0,0.3146201,8229 -159481,N#Cc1c(-c2ccccc2)oc(=O)c2ccccc12,0,0.76481205,636 -159486,COc1cc(OC)nc(Oc2ccccc2/C=N/O)n1,0,0.57965857,2360 -159489,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)cc2)s1,0,0.49309576,3656 -159510,O=C(O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.1566239,17287 -159519,O=c1ncn(-c2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.26751015,10203 -159522,Cc1csc(NC(=O)c2cccnc2Cl)n1,0,0.29740152,8903 -159525,CCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC,0,0.13881671,18606 -159542,O=C1c2ccccc2C(=O)N1CCc1ccccc1,0,0.3347792,7527 -159545,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,0,0.63475555,1664 -159563,O=C(NC(=S)Nc1ccccc1O)c1cncc(Br)c1,0,0.3946828,5789 -159613,CCOC(=O)c1sc(NC(=O)C2CCCCC2)nc1C,0,0.2991722,8836 -159614,COc1cccc(NC(=O)NCc2ccccc2Cl)c1,0,0.28465885,9429 -159638,COc1ccc2ccccc2c1/C=N\NC(=O)c1cccnc1,1,0.64404356,1580 -159644,OC(Cn1ccc2ccccc21)c1ccccc1,0,0.3966317,5738 -159677,COc1ccc(C(=O)NCCCCc2ccccc2)cc1,0,0.25367308,10864 -159681,COc1ccccc1N1CCN(CCN2C(=O)C3CCCN3C2=O)CC1,0,0.18424313,15182 -159685,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.32494622,7833 -159686,COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)c1,0,0.80848414,389 -159709,COc1cccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c1,0,0.8020829,424 -159713,COc1ccc(C(=O)CC(=O)c2ccccc2)cc1,0,0.27927658,9674 -159720,COc1ccc(/C=C/C(=O)Oc2ccc(C=O)cc2OC)cc1,0,0.4285494,4944 -159738,O=C(O)C(Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.5177914,3268 -159750,OC(C[n+]1ccccc1)c1ccccc1,0,0.33718154,7448 -159785,O=C(Nc1ccccc1Br)c1cccc2ccccc12,0,0.5772984,2392 -159814,Cc1cccc(C)c1NC(=O)c1cccc(C(=O)Nc2c(C)cccc2C)n1,0,0.70477766,1071 -159816,CCOc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.35643086,6862 -159822,Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.16653998,16516 -159864,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.6062479,2041 -159901,COc1ccc(NC(=O)C2CCCC2)cc1,0,0.20373681,13797 -159907,COc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1,0,0.27898833,9692 -159921,O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.4892774,3723 -159926,CCOc1cc(C(=O)NN2CCOCC2)cc(OCC)c1OCC,0,0.29977953,8802 -159931,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccccc1,0,0.22651711,12361 -159940,Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCC1,0,0.16327822,16776 -159950,O=C(COc1ccc(Cl)cc1Br)Nc1ccncc1,0,0.24454889,11334 -159963,O=C1c2ccccc2C(=O)N1CC(O)COc1ccc(Br)cc1,0,0.4062634,5485 -159972,O=C(/C=C/c1ccc(Br)cc1)NCCCn1ccnc1,0,0.2336947,11946 -159979,CC(C)NC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.27388573,9925 -160004,N#CCCn1cc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccc(Cl)cc2)n1,0,0.28443366,9449 -160006,COc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.34018284,7352 -160020,O=C(NCCN1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.15298605,17571 -160024,COc1ccccc1NC(=O)c1cnc(SC)nc1,0,0.19720101,14232 -160028,COc1ccc(C(=O)NN/C(C)=C/C(=O)c2ccccc2)cc1,0,0.2837743,9476 -160032,Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)no2)c1,0,0.61313725,1944 -160054,CN(CC1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(N)=O,0,0.11632364,20306 -160064,CC(C)(C)c1cc(C(=S)N2CCCC2)cc(C(C)(C)C)c1O,0,0.41448247,5273 -160067,COC(=O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12,0,0.47037867,4063 -160080,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.23580807,11830 -160087,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)c1,0,0.6263094,1771 -160095,O=Cc1coc2ccc3ccccc3c2c1=O,0,0.6060547,2043 -160101,Clc1ccc(OCCNCCc2ccccc2)cc1,0,0.4465385,4546 -160111,CCCc1cc(=O)[nH]c(SCCc2ccccc2)n1,0,0.21449392,13101 -160118,O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F,0,0.7612747,662 -160134,C=CCc1cc(OC)ccc1OCCN1CC(C)OC(C)C1,0,0.13064457,19202 -160138,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1Cl,0,0.47591493,3962 -160140,O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1,0,0.49915242,3568 -160156,C/C=C/c1ccc(OCCCCN(C)Cc2ccccc2)c(OC)c1,0,0.5317338,3057 -160161,CCCn1c(Nc2cccc(OC)c2)nc2ccccc21,0,0.5517201,2746 -160167,Cc1cc(C)c(OCCCNC2CCCC2)c(Br)c1,0,0.3034929,8648 -160171,COc1ccc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(OC)cc2)cc1,0,0.19491692,14394 -160179,C=CCc1cccc(Cl)c1OCCCNC1CCCC1,0,0.18872546,14848 -160180,OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.558988,2630 -160184,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(F)cc1,0,0.29725915,8912 -160194,O=C(NCCNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.16581644,16582 -160199,C=CCc1ccc(OCCCNCc2ccccc2)c(OC)c1,0,0.3761769,6267 -160201,OC(CNC1CCCC1)COc1ccc(F)cc1,0,0.2693801,10107 -160219,CCc1ccccc1NC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.43781304,4730 -160221,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CC2CCC1C2,0,0.20396565,13782 -160226,CC1CN(CCOc2ccc(F)cc2)CC(C)O1,0,0.22885706,12231 -160227,CC1CN(CCCCSc2ccc(Cl)cc2)CC(C)O1,1,0.52840877,3109 -160231,CC(C)n1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,0,0.27613825,9823 -160243,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1,0,0.4020388,5597 -160245,CCc1ccc(OCCCCN(C)Cc2ccccc2)cc1,0,0.5154193,3298 -160254,COC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.1375542,18705 -160260,OCCC1CN(Cc2ccccc2O)CCN1CCCc1ccccc1,0,0.38778934,5945 -160261,CCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1,0,0.38033244,6148 -160265,Cc1ccccc1COc1ccc(-c2nn[nH]n2)cc1,0,0.23921707,11629 -160266,COc1cccc(OC)c1OCCCNC1CCCC1,0,0.19947396,14088 -160282,O=C(O)COc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1,0,0.7602579,666 -160301,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1,0,0.41771668,5208 -160302,CC(C)(C)c1cc(Cl)ccc1OCCOCCN1CCCC1,0,0.47728878,3934 -160335,O=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.23591089,11824 -160367,Cc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1,0,0.47209385,4034 -160370,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.33790478,7426 -160381,COC(=O)CN(C)C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.11447329,20420 -160384,O=C(Cc1ccccc1Cl)NCc1cccnc1,0,0.15348053,17522 -160399,CC(=O)COc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12,1,0.88561535,108 -160405,CCOc1ccccc1OCCN1CCCC1,0,0.24564843,11280 -160406,CN1CCC(NC(=O)CCc2ccccc2)CC1,0,0.17747755,15661 -160411,COc1cc(Br)cc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.14371403,18266 -160417,O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.29322782,9080 -160419,S=c1[nH]nc(-c2ccccc2Br)n1Cc1ccccc1,0,0.40910682,5403 -160427,N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc(F)cc2)n1,0,0.53933287,2937 -160429,Cc1ccc(-c2ccc(/C=N\n3cnnc3)o2)c(Br)c1,0,0.3295915,7700 -160432,COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1,0,0.4829658,3823 -160438,CCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.3595692,6773 -160453,COC(=O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,0,0.45796135,4310 -160474,CCc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1,0,0.2528516,10907 -160489,CCn1cc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)c2ccccc21,0,0.61755186,1897 -160503,Cc1ccc(OCCNC(=O)c2cccc(C)c2)cc1,0,0.28234237,9530 -160510,CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.119482085,20062 -160530,CCOC(=O)C1(CCOC)CCN(C(=O)Cc2ccsc2)CC1,0,0.11729656,20233 -160545,CC1CN(CCOCCSc2ccc(Cl)cc2)CC(C)O1,0,0.53371257,3022 -160550,CC(=O)N1C(=O)NC(c2ccccc2)=C([N+](=O)[O-])C1c1ccccc1,0,0.34029236,7349 -160558,CN(C(=O)Oc1ccc(F)cc1)c1ccccc1,0,0.34829625,7098 -160573,COc1cccc(C(=O)NCCSCc2c(F)cccc2Cl)c1,0,0.3246443,7843 -160574,CC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1,0,0.5836493,2308 -160578,CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.20161682,13948 -160593,CSc1cccc(CN2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.29035708,9200 -160623,Cc1c(CN2CCN(CC(C)(C)C)C(CCO)C2)[nH]c2ccccc12,0,0.5352297,3002 -160629,COc1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)cc1O,0,0.46602944,4154 -160652,CCOc1ccccc1CN1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.34239307,7289 -160657,COc1cccc(CN2CCN(Cc3ccc4cccc(F)c4n3)CC2CCO)c1,0,0.6884383,1209 -160660,Cc1cc(OCC(O)CN2CCOCC2)cc(C)c1Cl,0,0.2753421,9852 -160667,O=S(=O)(c1ccc(Br)c2ccccc12)N1CCOCC1,0,0.2805557,9603 -160688,COc1ccccc1N1CCN(C2CCCN(Cc3ccccc3OCCO)C2)CC1,0,0.38347945,6054 -160694,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1Cl,0,0.31298062,8277 -160706,CN(C)C(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.12692373,19467 -160707,CCOc1cccc(CN2CCC(CCC(=O)NC3CC3)CC2)c1O,0,0.28729236,9322 -160713,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)C=C(C)C,0,0.19030583,14721 -160717,COc1cc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)ccc1C,0,0.26226822,10445 -160726,Cc1ccc(CN2CCC(Oc3cccc(C(=O)N(C)CCN(C)C)c3)CC2)cc1C,0,0.3265217,7791 -160728,CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.24258296,11433 -160744,CN1CCN(Cc2cn(C)c3ccccc23)CC1CCO,0,0.22368109,12548 -160748,OCC1(Cc2ccc(F)cc2)CCCN(Cc2ccc(F)cc2Cl)C1,0,0.62553424,1785 -160753,CCOc1cccc(CN2CCCC(C(=O)c3cc(Cl)ccc3OC)C2)c1O,0,0.60209787,2091 -160761,CCCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.22376595,12541 -160767,CSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.08352722,22263 -160789,COc1ccc2oc(=O)c(C(=O)NCc3ccc(C)cc3)cc2c1,0,0.3437945,7236 -160792,CCOC(=O)C1(CCOC)CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.3242269,7857 -160801,COc1ccc2c(c1)C=C(CN1CCN(Cc3ccccc3C)C(CCO)C1)CO2,0,0.68924034,1199 -160808,O=C(OCc1ccccc1F)c1cc2ccccc2cc1O,0,0.6409166,1612 -160810,O=C(NC(Cc1ccccc1)C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.22912888,12218 -160813,CCC(CO)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1,0,0.29216987,9117 -160815,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C(C)(C)O)C1,0,0.19266608,14556 -160816,COc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc(OC)c1O,0,0.5093496,3386 -160834,Cc1ccccc1CN1CCN(Cc2ccc3cccc(F)c3n2)CC1CCO,0,0.6433169,1587 -160840,C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.21636838,13006 -160850,CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cc1,0,0.6104828,1981 -160866,Cc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.22564942,12421 -160870,COc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)c(C)c1C,0,0.7276775,915 -160873,CC(C)(CO)NC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.49455464,3634 -160877,COc1cc(C(=O)NC2CC(C)(C)CC(C)(C)C2)ccc1OC1CCN(C(C)=O)CC1,0,0.0947983,21652 -160883,COC(=O)CCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.0894588,21960 -160892,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.18517654,15116 -160902,COc1ccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC,0,0.4481138,4515 -160908,CC(=O)NCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.055540726,23090 -160910,Cn1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)c2ccccc21,0,0.2973065,8908 -160928,CC(C)(CO)CNC1CCCN(C2Cc3ccccc3C2)C1,0,0.24455665,11333 -160932,O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.22752331,12302 -160939,CCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC,1,0.39599755,5756 -160943,CCOC(=O)CN(C)Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1,0,0.5007184,3541 -160949,Cc1ccc2oc(C(=O)N3CCN(CCO)CC3)c(C)c2c1,0,0.27247083,9986 -160956,CSCC[C@@H](CO)NC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.20914644,13440 -160964,CSc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.3375873,7436 -160982,COc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c(O)c1,0,0.46038318,4259 -160984,COc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1F,0,0.44934347,4485 -160985,COc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1C,0,0.3176812,8131 -160991,COc1ccccc1/C=C/CN1CCCC(CO)(CCc2ccccc2)C1,0,0.37061235,6434 -160992,CC#CC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1,0,0.18903977,14825 -161018,CCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.117194474,20247 -161024,COc1cccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)c1,0,0.22277051,12602 -161041,O=C(NCCc1ccccc1C(F)(F)F)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.17615974,15762 -161044,CN1CCN(Cc2nc3ccccc3n2C)CC1CCO,0,0.2317459,12061 -161056,COc1cc(C(=O)N(C)C2CCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.10825587,20831 -161076,Cc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12,0,0.30510354,8596 -161088,CNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.11752854,20219 -161098,S=C(c1ccc(OCc2ccccc2)cc1)N1CCCC1,0,0.36288372,6671 -161101,O=C(O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1,0,0.29317218,9082 -161105,CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(F)cc1,0,0.28355542,9484 -161121,COc1cc(CN2CCC(CCC(=O)NC3CC3)CC2)cc(Cl)c1OC,0,0.3943279,5798 -161122,COc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1OC,0,0.5289734,3100 -161126,CCOC(=O)CCNC(=O)N1CCCC(N2CCN(c3ccc(OC)cc3)CC2)C1,0,0.08300331,22288 -161148,COc1ccccc1N1CCN(C2CCCN(Cc3c(F)cccc3F)C2)CC1,0,0.40247324,5583 -161149,CC#CC(=O)N1CCCC(Cc2cccc(OC)c2)(C(=O)OCC)C1,0,0.21641167,13003 -161185,O=C(Cc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.20949931,13418 -161194,CSCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,0,0.14466076,18195 -161196,CCOC(=O)CCNC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.091250405,21852 -161200,Cc1cc(Cc2ccc([N+](=O)[O-])cc2)c(C)cn1,0,0.3800106,6161 -161219,O=C([O-])c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.31784382,8122 -161222,CCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12,0,0.6603129,1431 -161247,C=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.45590112,4359 -161253,CCOC(=O)N1CCN(CCCc2ccccc2)CC1,0,0.20787434,13536 -161256,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.13102931,19171 -161259,O=C(O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21664785,12991 -161270,COc1ccc(CC(C)Nc2cccc(F)c2)cc1,0,0.39998627,5654 -161278,COc1ccccc1N1CCN(C2CCC(C)CC2)CC1,0,0.22469595,12481 -161290,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl,0,0.48732954,3750 -161292,O=[N+]([O-])c1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.6181435,1891 -161294,Cc1ccc(S(=O)(=O)NC(=S)c2ccccc2)cc1,0,0.29380894,9063 -161300,CC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,1,0.3472142,7142 -161307,Oc1ccccc1C(=S)N1CCCC1,0,0.19343518,14509 -161321,O=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1,0,0.6398884,1617 -161324,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.17755754,15654 -161328,O=S(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)cc2ccccc12,0,0.4997944,3557 -161337,COc1ccc(C2SCC(=O)N2c2ccc(C)cc2)cc1,0,0.418421,5186 -161338,Cc1cc(C)c[n+](CC(=O)c2ccccc2)c1,0,0.30334437,8654 -161354,Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)O)c2)cc1,0,0.26928395,10111 -161375,CCCN1CCC(NCC(C)c2ccccc2)CC1,0,0.2512706,10990 -161395,O=C(NCc1ccc(F)cc1)c1ccncc1,0,0.12036267,19994 -161412,NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1,0,0.39022392,5886 -161440,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.24075085,11536 -161448,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1,0,0.41122916,5348 -161468,Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C,0,0.22908498,12221 -161472,Cc1ccccc1CN1CCN(CC(=O)NC(C)c2ccccc2)CC1,0,0.18657538,15018 -161483,O=C(O)c1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1,0,0.22669147,12347 -161484,O=C(NCc1c(O)ccc2ccccc12)c1ccccc1,0,0.41220647,5324 -161486,CC(C)NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.61369365,1936 -161520,O=C(CN1CCOCC1)N/N=C/c1cccc2ccccc12,0,0.22544785,12434 -161521,CC(C)(C)c1ccc(SCCc2ccncc2)cc1,0,0.4592247,4286 -161528,O=[N+]([O-])c1cccc2ccc(N3CCOCC3)nc12,0,0.4752985,3976 -161538,COc1ccc(CCC(C)NCC(C)c2ccccc2)cc1,0,0.40074092,5633 -161563,Cc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,0,0.20043176,14021 -161580,Clc1ccccc1N1CCN(Cc2ccco2)CC1,0,0.3161955,8173 -161583,COc1cccc(N2CCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)CC2)c1,0,0.27898318,9693 -161584,COc1ccc(OC)c(S(=O)(=O)NCCCc2ccccc2)c1,0,0.26169282,10472 -161598,Cc1nc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc1C(=O)N(C)C,0,0.32947123,7706 -161599,Cc1ccccc1OCCN1CCCC1,0,0.21787854,12916 -161625,O=C(CCC(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1,0,0.30085218,8754 -161636,Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O,0,0.19875716,14128 -161639,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.65910125,1447 -161653,CC1CN(C)CCC1OC(=O)c1ccccc1,0,0.19660762,14279 -161665,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(C(C)=O)CC2,0,0.2667781,10238 -161684,Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.24881971,11117 -161703,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCSc1ccccc1,0,0.31589693,8183 -161711,Fc1ccc(CN2CCN(c3ncccn3)CC2)c(F)c1,0,0.26847628,10142 -161738,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1,0,0.18237223,15309 -161741,COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,0,0.4416565,4645 -161746,Clc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1,0,0.4271797,4985 -161753,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1,0,0.24004099,11573 -161761,COc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC,0,0.53672546,2979 -161773,COc1cc(N2C(=O)CC(=O)NC2=O)cc(OC)c1OC,0,0.26527095,10308 -161776,COc1ccc(CC(=O)Nc2ccc(N(C)C)c3ccccc23)cc1,0,0.6596186,1440 -161792,N/C(=N\OC(=O)c1ccncc1)c1cccc([N+](=O)[O-])c1,0,0.15364866,17507 -161809,COc1ccc(OC)c(CN2CCSCC2)c1,0,0.20670497,13619 -161813,C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12,0,0.63724035,1640 -161819,Cc1ccccc1CC(=O)NCc1cccnc1,0,0.14052802,18489 -161829,CCc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.18577033,15075 -161880,Clc1ccc(OCCCCCN2CCOCC2)cc1,0,0.43999636,4683 -161892,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14032525,18511 -161905,CCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O,0,0.3280539,7748 -161914,Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.58720744,2258 -161927,COc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC,0,0.5897615,2230 -161928,O=C1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2N1,0,0.3595027,6777 -161949,Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1,0,0.49956623,3561 -161967,O=C(NCCN1CCCCC1)Nc1ccc(F)cc1F,0,0.11818491,20167 -161975,O=C(Cc1ccccc1)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.21623789,13009 -161982,CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N,1,0.9012751,77 -161992,COc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.30009565,8788 -161996,O=C(CSCc1ccccc1Br)Nc1ccccc1,0,0.3223005,7938 -162006,Cc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1,0,0.31052715,8382 -162013,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)s1,0,0.7380791,833 -162021,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.26941654,10101 -162025,COc1ccc(CCC(C)NCCc2ccc(Cl)cc2Cl)cc1,0,0.5932697,2194 -162027,COc1nc(N(C)C)nc(N(C#N)S(=O)(=O)c2ccc(C)cc2)n1,0,0.34293583,7271 -162047,c1ccc2cc(OCCCn3ccnc3)ccc2c1,0,0.3858665,5993 -162050,O=C(NCCCCNC(=O)c1ccccc1F)c1ccccc1F,0,0.11633686,20304 -162064,N/C(=N\OC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.22541206,12436 -162083,Cc1ccccc1CC(=O)N1CCCc2ccccc21,0,0.28925243,9253 -162109,Cc1cccc(CC(=O)Nc2ccon2)c1,0,0.15619504,17315 -162115,CCOC(=O)c1sc(NC(=O)CC(C)c2ccccc2)nc1C,0,0.35970488,6769 -162120,O=S(=O)(c1ccccc1)N1CCN2CCCC2C1,0,0.18008241,15467 -162137,Cc1ccccc1CC(=O)Nc1cccnc1,0,0.14752217,17965 -162149,COc1cccc(CN2CCN(CC(=O)NCCc3ccccc3)CC2)c1,0,0.14431462,18224 -162190,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1,0,0.26706907,10219 -162200,COc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1OC,0,0.4575318,4322 -162202,CCc1nnc(NC(=O)CN2CCCC(C)C2)s1,0,0.13659927,18763 -162205,COC(=O)c1ccccc1NC(=O)c1ccc[nH+]c1,0,0.28539702,9403 -162241,Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.19872889,14132 -162243,Cc1ccccc1CC(=O)NCCN1CCCCC1,0,0.113268316,20494 -162275,COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.23838174,11684 -162278,Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br,0,0.39717683,5726 -162292,O=C(Nc1nccs1)c1ccc[nH]c1=O,0,0.13849813,18636 -162312,CCCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.24249516,11439 -162314,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1,0,0.46341333,4197 -162319,COc1ccc(C2NC(=O)NC3=C2C(=O)CCC3)cc1,0,0.42236048,5098 -162324,COc1cc(OC)c(C(=O)Nc2cccc3ccccc23)cc1OC,0,0.66873735,1375 -162328,COc1cccc(OC)c1C(=O)Nc1ccncc1,0,0.19395848,14470 -162353,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1OC,0,0.63654906,1648 -162366,O=C(O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.14396363,18245 -162379,O=[N+]([O-])c1cc(N=Nc2ccc3ccccc3c2)ccc1O,0,0.81731397,351 -162383,Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.48791638,3741 -162402,CN1CCN(c2c([N+](=O)[O-])cnc3ccccc23)CC1,0,0.39437053,5797 -162409,Cc1c(O)nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)[nH]c1=O,0,0.32598191,7808 -162412,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1,0,0.21045138,13343 -162433,Cc1ccc(C2C(=O)NC(=O)NC2=O)cc1,0,0.24940297,11084 -162436,Cc1ccc(OC(=O)c2cncc(Br)c2)c(C)c1,0,0.47055697,4058 -162439,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.38750517,5951 -162444,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.23211952,12039 -162451,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc[n+](CCO)cc1,0,0.3065714,8531 -162462,CSCCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.10239123,21161 -162478,O=C(NCC(=O)N1CCCC1)c1ccc(Cl)cc1,0,0.12503584,19611 -162487,Cc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,0,0.25723344,10685 -162509,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,0,0.20719418,13590 -162520,COc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.3581918,6815 -162527,CCC(C)NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.258356,10626 -162535,COC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.28526646,9410 -162537,O=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1ccccc1,0,0.35653213,6856 -162554,Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1C(N)=O,0,0.16724229,16463 -162614,Cc1cc(C)cc(NC(=O)C2CC3CCC2C3)c1,0,0.33046013,7673 -162617,O=C(Nc1ccc(F)cc1)C1CC2CCC1C2,0,0.28813124,9300 -162632,CCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21,0,0.6518372,1509 -162659,COc1ccccc1/C=C/c1nc2ccccc2c(=O)o1,0,0.7610535,663 -162660,CN(Cc1ccccc1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.34195843,7299 -162678,CC1CN(CCCCSc2ccccc2)CC(C)O1,0,0.3407599,7334 -162679,CCOc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1OCC,0,0.19722211,14230 -162695,O=C(CN1CCc2ccccc2C1)Nc1ccccc1Cl,0,0.28091612,9582 -162696,COc1ccc(C(=O)N2CCCN(C)CC2)c(OC)c1,0,0.13984457,18540 -162698,Cc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1C,0,0.25980258,10558 -162699,COc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c(OC)c1,0,0.17602119,15777 -162704,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1,0,0.1418092,18405 -162740,CN1CCCN(C(=O)c2ccccc2Cl)CC1,0,0.18039846,15442 -162742,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ccccn2)CC1,0,0.13711755,18735 -162747,CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.16322094,16782 -162756,Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1,0,0.77620894,560 -162763,CCN(Cc1cc(=O)oc2cc(C)ccc12)c1ccccc1,0,0.6728076,1345 -162764,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1,0,0.100014545,21332 -162774,O=C(CN1CCOCC1)Nc1ccc(Cl)cn1,0,0.17682101,15703 -162775,COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C,0,0.25608507,10756 -162778,CC(C)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.23479061,11886 -162828,COc1cc2c(cc1OC)CN(C1CCCN(Cc3cccc(C(C)=O)c3)C1)CC2,0,0.42991808,4905 -162830,CCC(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1,0,0.12664747,19495 -162834,Cc1cccc(CC(=O)NCCN2CCOCC2)c1,0,0.1144632,20421 -162863,Cc1ccc(C(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-],0,0.2702885,10068 -162864,O=C(c1ccccc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.14278261,18343 -162869,CC(=O)Nc1ccc(OCc2cccc3ccccc23)cc1,0,0.57133394,2463 -162880,COc1cccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c1,0,0.42720607,4983 -162882,Cc1c(Cl)cccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.18822373,14889 -162918,Cc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.22590865,12407 -162924,CC(=O)Nc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.3490877,7068 -162952,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.50728965,3424 -162963,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,0,0.633515,1683 -162964,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1,0,0.0766005,22551 -162984,Cc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.12634312,19514 -162988,COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O,0,0.42893657,4932 -162998,COc1cccc2c(C)cc(N3CCCCCC3)nc12,0,0.60719836,2031 -163007,CCOC(=O)Cc1csc(NC(=O)CN2CCOCC2)n1,0,0.096056536,21580 -163011,C=CCC(=O)N(CC)CC1CCCN(CCc2cccc(F)c2)C1,0,0.15477909,17427 -163017,COC(=O)CCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1,0,0.19871715,14133 -163026,COc1ccc(Cc2nc3ccc(C(=O)NCCSC)cc3o2)cc1,0,0.2832748,9496 -163028,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1,0,0.09154978,21837 -163038,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccccc1,0,0.12779544,19406 -163043,CC(C)c1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1,0,0.28610036,9371 -163049,O=C(CCC(F)(F)F)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.19629471,14301 -163051,CC(C)N1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,0,0.3023614,8683 -163055,COc1cccc(OCC(O)CNC(=O)c2oc3c(C)c(C)ccc3c2C)c1,0,0.5248232,3163 -163058,COc1ccc(NC(=O)C#Cc2ccccc2)cc1OC,0,0.3067144,8523 -163061,OCCC#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.43573695,4776 -163087,OCC1(CCc2ccccc2)CCCN(CCCC(F)(F)F)C1,0,0.39512086,5773 -163092,C=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1,0,0.18181717,15339 -163117,COc1ccc(OC)c(S(=O)(=O)NC(C)CCc2ccccc2)c1,0,0.28217494,9536 -163121,O=C(NCc1ccccc1)N1CCCC1,0,0.13788773,18684 -163122,CC(NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.2856065,9397 -163125,CNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.072098054,22696 -163137,CC(=O)c1ccccc1OCCCOc1cccc2cccnc12,0,0.5786473,2375 -163139,CC(C)(C)C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.23369396,11947 -163153,OCCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21,0,0.775856,565 -163157,Cc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCCO)n1,0,0.745508,777 -163158,OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.7427375,795 -163182,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.76156825,659 -163191,CCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2)C1,0,0.20715399,13592 -163192,CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1,0,0.21004792,13365 -163200,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1,0,0.16424014,16705 -163203,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.7232424,947 -163207,O=C1NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc21,0,0.6161968,1909 -163214,O=C(Nc1ccccn1)c1ccc2ccccc2c1O,0,0.48320973,3822 -163216,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1Cl,0,0.73655415,845 -163220,CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,0,0.120132685,20010 -163230,Cc1cc(=O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.2229408,12590 -163232,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc21,0,0.24723417,11196 -163282,COc1ccc(S(=O)(=O)N2CCCC2)c2ccccc12,0,0.21414006,13127 -163290,O=[N+]([O-])c1ccc(NC(=S)N2CCCC2)cc1,0,0.19178274,14619 -163301,Fc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.46023023,4263 -163314,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1[N+](=O)[O-],0,0.2645627,10345 -163315,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cn1)C2=O,0,0.18000965,15478 -163353,Cc1ccc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1,0,0.62518626,1791 -163366,O=C(N/N=C/c1cccnc1)c1cccc(F)c1,0,0.19421318,14448 -163369,CC(C)(C)CC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1661738,16548 -163377,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccncc1,0,0.6137394,1934 -163390,Cc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.22561714,12426 -163418,COc1ccc(CNC(=S)Nc2ccccc2Cl)cc1,0,0.5112383,3367 -163426,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1,0,0.26782128,10184 -163434,COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc(OC)c1OC,0,0.75004,745 -163438,CC(Oc1ccccc1)C(=O)N1CCc2ccccc2C1,0,0.24750507,11186 -163458,COc1ccc(CNC(=S)Nc2cccc(OC)c2)cc1,0,0.46520147,4166 -163459,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1,0,0.30161342,8717 -163461,CC(=O)Oc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC(C)=O)c3)c2)c1,0,0.28766933,9310 -163470,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.16583349,16580 -163476,Cc1ccc(NCC(=O)c2ccc(C)cc2)cc1,0,0.46678925,4130 -163502,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.7521629,729 -163523,COc1ccc(C2=C(CCC(=O)O)SC3=NCCN32)cc1,0,0.2452464,11302 -163568,COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1,0,0.46655148,4139 -163569,CSc1nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(C)=O,0,0.38673797,5969 -163583,CC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1,0,0.20813814,13512 -163595,CCOc1ccc(NC(=O)CCC(=O)c2ccc(OC)cc2)cc1,0,0.2502052,11042 -163597,CCN1CCN(C(=O)CSc2ccc(C)cc2)CC1,0,0.18603015,15057 -163600,COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c1,0,0.4577419,4314 -163603,COc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1,0,0.1708674,16169 -163608,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)Cc1ccccc1,0,0.27678382,9795 -163616,O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1F,0,0.20038511,14023 -163620,O=C(N/N=C/c1ccc(Cl)s1)C(O)c1ccccc1,0,0.38176718,6107 -163623,Cc1c(Cl)cccc1NC(=S)NCC(O)c1ccccc1,0,0.35080883,7023 -163626,CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1,0,0.20271662,13864 -163627,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1,0,0.42924303,4924 -163628,O=C(CCl)NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O,0,0.7295282,895 -163641,O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.13856001,18629 -163642,COc1ccccc1C(CC(=O)O)c1ccc2c(c1)OCO2,0,0.20196266,13923 -163659,Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1,0,0.32513702,7828 -163665,COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.17492922,15846 -163676,CC(=O)Oc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1679795,16391 -163683,O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.35211247,6990 -163692,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccc(Cl)cc1,0,0.50845426,3405 -163695,COc1ccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.2650298,10320 -163697,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12276944,19793 -163702,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)cc2)cc1,0,0.48653117,3767 -163705,CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1,0,0.24897271,11108 -163707,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1OC,0,0.046063364,23191 -163729,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1Br,0,0.16082466,16964 -163747,Cc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1,0,0.20783828,13543 -163751,Cc1ccc(C(C)C)c(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.1855004,15094 -163772,CCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.61439097,1925 -163775,Cc1ccc(OCC(=O)NC(C)c2ccccc2)cc1C,0,0.22140615,12686 -163779,COc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1,0,0.5112459,3366 -163780,O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccc(Br)cc1,0,0.30341434,8651 -163792,COc1cccc(C(=O)NNC(=O)c2cccc(F)c2)c1,0,0.14154994,18426 -163836,Cc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.24378397,11371 -163840,CCOc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1,0,0.3512508,7009 -163858,COc1cc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.5497565,2776 -163864,NC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccc(Br)cc12,0,0.69551635,1142 -163865,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.28292602,9509 -163867,CC(=O)c1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1C,0,0.6792663,1282 -163875,O=C(Oc1ccccc1)N1CCOCC1,0,0.10949949,20752 -163883,CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ccccc21,0,0.5308852,3072 -163888,CCOc1ccc(OCC)c(S(=O)(=O)n2ccnc2C)c1,0,0.20752646,13568 -163911,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccnc1,0,0.17422234,15895 -163939,O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1,0,0.77542347,569 -163948,COc1ccc(CC(=O)Oc2ccc(C)cc2C)cc1,0,0.42970225,4908 -163951,COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O,0,0.46164232,4238 -163961,Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.5858006,2273 -163980,Cc1ccc(-c2nnn(CC(=O)N3C(C)CCCC3C)n2)cc1,0,0.13329667,19015 -163981,O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1,0,0.7929992,473 -163986,Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0,0.61210895,1956 -164004,COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1,0,0.14807284,17928 -164006,CCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.30108488,8744 -164032,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)Cc2ccccc2)c1,0,0.3035874,8643 -164041,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F,0,0.37149268,6406 -164044,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)O)O1,0,0.21155445,13276 -164051,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/O)C1=O,0,0.5982237,2132 -164054,O=c1c2ccccc2nc(-c2ccccc2F)n1-c1ccccc1,0,0.59478366,2171 -164070,CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.29340485,9075 -164073,O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccc(O)c1,0,0.5089366,3396 -164085,O=C(c1ccccc1F)N1CCN(c2ccccn2)CC1,0,0.15491934,17420 -164089,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1,0,0.44298357,4615 -164099,Cc1ccc(C(=O)Nc2c(C)cc(C)c3cccnc23)cc1,0,0.65450096,1483 -164100,CC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1,0,0.28266165,9517 -164109,CCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.17064887,16192 -164111,CCc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,0,0.3374641,7438 -164113,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.40816337,5432 -164120,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OC)c(OC)c2)cc1,0,0.4365575,4753 -164147,CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)C1c1ccc(C)cc1,0,0.2386445,11670 -164148,NC(=O)c1cc[n+](Cc2ccccc2Cl)cc1,0,0.16616812,16551 -164150,COc1ccc(CNC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1,0,0.17016952,16217 -164160,COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1Br,0,0.47845992,3914 -164165,O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Br)cc1,0,0.7110188,1015 -164167,COC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.2566654,10719 -164168,Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,0,0.1690068,16311 -164169,Cc1nc2cc(-c3ccc(F)cc3)[nH]n2c(=O)c1C,0,0.36839798,6495 -164180,CCN(Cc1ccncc1)Cc1ccc(Br)cc1,0,0.26941463,10102 -164186,COc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.46386266,4191 -164197,COc1ccccc1CC(=O)NCCc1ccccc1,0,0.15959814,17062 -164199,COc1cc(OC)cc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.5350532,3003 -164204,COc1cc(C(C)=O)ccc1OC(=O)N(C)c1ccccc1,0,0.23164128,12068 -164223,CCOc1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.33580288,7495 -164240,CCN(CC)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3787006,6199 -164246,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.19978036,14070 -164248,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.37708035,6246 -164252,Cc1ccc(O)c(/C=N/NC(=O)CN2CCCC2)c1,0,0.19307008,14531 -164276,COc1ccc(CC(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.3434677,7247 -164296,CN1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.45935345,4283 -164316,O=C(Cc1ccc(F)cc1)Nc1nccs1,0,0.18302341,15267 -164320,CCOC(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1,0,0.22575967,12415 -164328,CCOc1ccc(/C=N/n2nnnc2N)cc1OCC,0,0.25101268,11002 -164333,COc1ccccc1C(=O)Nc1cccc2nc(C)ccc12,0,0.58238536,2324 -164341,CCOC(=O)CNC(=O)C1c2ccccc2Oc2ccccc21,0,0.32113484,7987 -164342,C=Cn1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)c1,0,0.18066432,15429 -164346,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.12316152,19756 -164350,Cc1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])no1,0,0.11316521,20506 -164357,CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.30322826,8661 -164361,OCCN1C2=NCCCN2c2ccccc21,0,0.23224542,12030 -164373,O=C(O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1c1ccccc1O,0,0.45217472,4442 -164380,C/C(=N\Nc1ncc(Br)cn1)c1cccc([N+](=O)[O-])c1,0,0.28504556,9420 -164388,CCOC(=O)N1CCN(CCC(=O)Nc2cccc(C)c2)CC1,0,0.15590842,17342 -164399,COc1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.1814204,15361 -164401,O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.610332,1982 -164407,Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.17665637,15713 -164409,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O,0,0.47987047,3884 -164412,Cc1cc(C)cc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1,0,0.28425995,9457 -164436,COc1c(S(=O)(=O)N2CCN(C)CC2)ccc(Cl)c1Cl,0,0.2883462,9287 -164451,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1C,0,0.2571749,10690 -164454,CCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.40377203,5553 -164456,COc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.549083,2783 -164457,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.22844519,12253 -164463,Nc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.737605,836 -164476,CCN(CC)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.29153115,9147 -164480,COc1ccc(N(Cc2ccccc2)N=O)cc1,0,0.48677883,3761 -164488,Cn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.37979865,6168 -164500,CCCNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.5997655,2116 -164525,CC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.1002729,21318 -164531,CC(=O)Nc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.21059012,13332 -164577,CC(C)COc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.20796423,13527 -164609,CCN(CC)CC(=O)Nc1c2c(nc3ccccc13)N(C)CC2,0,0.24625313,11245 -164611,NC(=O)COc1c(-c2ccc(Br)o2)oc2ccccc2c1=O,0,0.27958885,9659 -164658,COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1,0,0.4198723,5159 -164662,Cc1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-],0,0.1245316,19652 -164664,Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccco2)c1Cl,0,0.68464667,1239 -164668,Cc1ccc(OCCNCc2ccccc2)c(C)c1,0,0.51803553,3263 -164670,Cc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1,0,0.6242024,1803 -164685,COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C,0,0.36698166,6533 -164702,CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N,0,0.48862,3732 -164718,CCOC(=O)C1=C(C)NC(=O)NC1c1c(OC)ccc2ccccc12,0,0.42177236,5122 -164732,CCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.12906256,19309 -164733,O=C(c1ccc([N+](=O)[O-])o1)N1CCc2ccccc21,1,0.9031285,72 -164760,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc1ccccc1,0,0.076030485,22570 -164762,CCC(C)NC(=O)C1CCN(CCCc2ccccc2)CC1,0,0.13362592,18989 -164769,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.13187869,19111 -164786,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCCCC1,0,0.4220913,5112 -164814,Cc1cc(C)n(CCOc2ccc(Br)cc2)n1,0,0.26415038,10362 -164815,COC1C(C)=C(C)C(=O)N1Cc1ccc(F)cc1,0,0.33473432,7532 -164825,Oc1ccc(Br)cc1CNc1cnc2ccccc2c1,0,0.7399796,823 -164826,Oc1ccccc1CN1CCN(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.5999146,2114 -164830,COc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1,0,0.37670267,6252 -164831,COc1ccc(Cl)cc1C(=O)NCCCn1ccnc1,0,0.2194423,12798 -164837,COc1ccc(NC2=NCCCCC2)cc1,0,0.22415179,12512 -164845,Cc1cc(C)c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.3018075,8706 -164874,COc1ccccc1CC(=O)NC1CCCCCC1,0,0.120822825,19960 -164877,CC(=O)c1c(C)n(CCc2ccc(Cl)cc2)c2ccc(O)cc12,0,0.72890764,900 -164880,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.1158074,20337 -164882,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.24752277,11183 -164893,CC1CN(C(=S)Nc2cccc(F)c2)CC(C)O1,0,0.17849627,15595 -164909,COc1cccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)c1,0,0.49814403,3583 -164911,COc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1,0,0.53057563,3080 -164917,C=CCOc1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.16212663,16870 -164919,Cc1cccc(NC(=S)NCc2ccccc2Cl)c1C,0,0.44076297,4664 -164930,CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OC(C)C(=O)O,0,0.33629015,7474 -164950,CCc1sc(NC(=O)CN2CCC(C(N)=O)CC2)nc1-c1ccccc1,0,0.3597162,6768 -165013,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.7705651,591 -165021,Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3)cc(C(=O)O)c2)c1,0,0.34888408,7077 -165045,Cc1ccc(C)c(NC(=O)C(CC(=O)O)C2CCCO2)c1,0,0.065737285,22860 -165049,Cc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.1852928,15109 -165051,Cc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(C)cc3)cc(C(=O)O)c2)cc1,0,0.30963433,8431 -165065,CC(C)CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3289153,7719 -165066,COCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.32508418,7831 -165072,COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c(OC)c1,0,0.668846,1373 -165081,Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1,0,0.37294918,6357 -165097,COc1ccc(C(=O)n2cnc3ccccc32)cc1[N+](=O)[O-],0,0.28936848,9248 -165103,CCc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1,0,0.634678,1668 -165109,CC(C)c1ccc(NC(=O)COc2ccccc2)cc1,0,0.30199382,8699 -165116,COc1ccc(OC)c(/C(C)=N\NC(=O)c2cc3cc(Cl)ccc3n2C)c1,1,0.6823261,1257 -165130,CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(C(=O)O)cc1,0,0.7538874,717 -165137,COc1ccccc1N1C(=O)c2cccnc2C1=O,0,0.40163654,5607 -165160,Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.29929823,8831 -165162,COc1ccc(CCNC(=O)c2cccc(Br)c2)cc1OC,0,0.29495308,9021 -165173,COc1ccc(O)c(/C=N/N=C/c2cccc([N+](=O)[O-])c2)c1,0,0.78680426,502 -165180,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccccn2)CC1,0,0.4268321,4990 -165182,COc1ccc(S(N)(=O)=O)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.5398451,2931 -165202,COc1ccccc1NCC(=O)c1ccc(C)c(C)c1,0,0.4182984,5189 -165227,C=CCc1cccc(C=Nc2c[nH]c(=O)[nH]c2=O)c1O,0,0.6328207,1693 -165243,O=C(N/N=C\c1ccc(S(=O)(=O)[O-])o1)c1ccc2c(c1)OCO2,0,0.2785878,9712 -165251,Cc1ccc(C)c(C(=O)CSc2nc(C)cc(=O)[nH]2)c1,0,0.27252454,9980 -165261,O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1,0,0.6174633,1899 -165263,Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1,0,0.7424164,798 -165272,N#CN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.2623453,10440 -165273,CC1=C(C(=O)OC2CCCC(C)C2)C(c2ccccc2)NC(=O)N1,0,0.2408029,11529 -165274,Cc1cccc(NC(=O)c2cnccn2)c1,0,0.20627694,13645 -165277,O=[N+]([O-])c1ccc(O)c(C=Nc2cccc3ccccc23)c1,0,0.84181356,264 -165296,O=C(NCc1ccco1)c1ccc([N+](=O)[O-])cc1Cl,0,0.19259676,14560 -165313,Oc1ccccc1C=Nc1cccc2ccccc12,0,0.78524065,523 -165318,Fc1cccc(CNCCc2c[nH]c3ccccc23)c1,0,0.5020964,3517 -165320,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(F)cc1,0,0.2300862,12166 -165326,CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.15685864,17260 -165348,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F,0,0.13511068,18875 -165354,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1,0,0.85410637,206 -165362,Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.28716728,9325 -165379,O=S(=O)(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.22770785,12283 -165408,Cc1cc2ccccc2cc1CN1CCCCC1,0,0.4373699,4736 -165413,Oc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.7825103,532 -165423,O=C(Nc1cccc(F)c1)Nc1cccc(Cl)c1,0,0.36060378,6730 -165426,COc1ccc(C(=O)Nc2nccs2)cc1,0,0.21670981,12984 -165431,Cc1ccc(CC2C(=O)N(c3ccccc3)C(=O)C2C)cc1,0,0.36741018,6522 -165434,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1,0,0.1855985,15088 -165447,O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1,0,0.3966656,5736 -165453,Cc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.22459733,12486 -165471,CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC,0,0.7169221,983 -165477,COc1ccc2oc(=O)c(C(=O)NCc3ccccc3)cc2c1,0,0.36031026,6739 -165481,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1,0,0.21789052,12914 -165482,C[n+]1ccc(C(=O)NCc2ccccc2)cc1,0,0.16554041,16601 -165484,Cc1c(NS(=O)(=O)c2ccc(N=NN(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.16951254,16263 -165485,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O,0,0.25058475,11021 -165498,COc1ccc(C)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.05768655,23049 -165499,CCCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.1485495,17894 -165502,Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.3337152,7568 -165517,CCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.13814759,18667 -165520,CN(C)CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.24616927,11249 -165528,C/C(=N\NC(=O)c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.33563852,7504 -165547,COc1cc(C)ccc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.17568822,15802 -165560,CCCCC1(C(=O)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.18635374,15037 -165564,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.18478665,15146 -165573,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16158757,16908 -165587,Cc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2C)c1[N+](=O)[O-],0,0.46244872,4221 -165606,COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.3389707,7396 -165655,Clc1c(-c2ccccc2)nc2ccccn12,0,0.44914734,4493 -165696,COC(=O)c1cc(CN2CCN(c3ccccc3)CC2)ccc1O,0,0.29360107,9069 -165700,COC(=O)C1C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C,0,0.09963653,21352 -165712,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,0,0.17006457,16226 -165717,C=CCn1c(NCc2ccco2)nc2ccccc21,0,0.35147816,7003 -165724,S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1,0,0.4674477,4120 -165725,CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.38243753,6089 -165738,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1,0,0.43846494,4723 -165756,COc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.3315069,7644 -165758,Brc1ccc(CNCCCSc2ncccn2)cc1,0,0.18558405,15090 -165764,Cc1cc(C)cc(CC2CC(=O)N(c3cc(C)ccc3C)C2=O)c1,0,0.39619395,5750 -165785,O=C(N/N=C/c1ccc(F)cc1)c1ccncc1,0,0.18379873,15210 -165818,CCOC(=O)c1cn(CC)c2c(ccc3ccccc32)c1=O,0,0.27548188,9846 -165832,NCCSC1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.18936017,14807 -165838,Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.61023664,1984 -165852,COc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.25223255,10948 -165854,COc1ccccc1CCNCc1cccc(C(F)(F)F)c1,0,0.36908162,6475 -165881,CC(C)(C)N(Cc1ccccc1)C(=O)c1cccs1,0,0.3322628,7623 -165888,COC(=O)c1cc(C(=O)N2CCc3ccccc32)cc([N+](=O)[O-])c1,0,0.28660655,9346 -165891,CC(=O)c1ccc(N2Cc3ccccc3C2)cc1,0,0.382962,6074 -165916,CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1,0,0.46326643,4204 -165922,COc1cc(OC)c(C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.30612397,8549 -165924,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)NCCCN1CCOCC1,0,0.18358248,15226 -165925,COC(=O)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18341723,15241 -165929,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.31085443,8364 -165934,COCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.35240424,6980 -165940,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.21417396,13125 -165957,CC(C)(C)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.61254853,1949 -165967,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1,0,0.5499439,2772 -165968,COc1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc1OC,0,0.4163314,5236 -165969,COc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc(OC)c1OC,0,0.62335676,1818 -165971,Cc1ccc(-c2csc(NC(=O)CN3CCC(C(N)=O)CC3)n2)cc1,0,0.20537895,13704 -165972,Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.19966923,14079 -165984,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1,0,0.20998105,13368 -165990,Cc1sc(N)nc1-c1ccc2c(c1)OCCO2,0,0.52972597,3090 -166013,CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11915367,20089 -166014,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)(C)C,0,0.4526756,4430 -166017,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21,0,0.12342908,19736 -166019,COc1cc2c(cc1OC)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.5824629,2321 -166024,COc1cc2c(cc1OC)C(c1ccccc1C(F)(F)F)CC(=O)N2,0,0.64406925,1579 -166025,CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c12,0,0.5821422,2326 -166026,Cc1ccc2c(c1)sc1nc(=O)ccn12,0,0.38750806,5950 -166037,CCCn1nnnc1NCc1ccccc1OCC,0,0.20568876,13682 -166042,COCCCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10874967,20806 -166052,COc1cc2nc(-c3ccc(Br)cc3)oc(=O)c2cc1OC,0,0.7539641,716 -166068,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.19009542,14739 -166079,COc1cccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1OCC(=O)O,0,0.68929654,1198 -166089,Cc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.5240841,3175 -166093,Cc1ccccc1CC1SC(N)=NC1=O,0,0.24837413,11138 -166103,COc1ccc(OC)c(NC(=O)c2ccc(-c3csc(C)n3)cc2)c1,0,0.55709577,2655 -166113,O=C(Nc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1,0,0.42206115,5115 -166133,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(F)cc1,0,0.20158209,13950 -166141,NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.2268239,12343 -166146,CN1CCC(N(C)C(=O)c2ccccc2F)CC1,0,0.18676381,15000 -166150,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Br,0,0.24333544,11393 -166153,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.22803111,12267 -166156,Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)c(C)c1,0,0.22312377,12580 -166175,COc1cccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.33383763,7563 -166181,C=CCOc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.7007098,1097 -166183,Cc1ccccc1OC(=O)c1cccnc1,0,0.22068334,12730 -166185,Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.19945851,14091 -166197,COc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.17314483,15978 -166198,O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12,0,0.56188494,2595 -166202,COc1ccc(Nc2nc(-c3cccnc3)cs2)c(OC)c1,0,0.52923137,3096 -166203,O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)c(F)cc1Cl,0,0.41750404,5211 -166204,CCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.5749783,2418 -166210,CC(C)Oc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.3210746,7993 -166221,CSc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.43684536,4750 -166222,COCC(C)NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.24566814,11276 -166260,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.15926203,17085 -166270,NC(=O)C1CCN(C(=O)CSc2nc(O)cc(=O)[nH]2)CC1,0,0.044218868,23213 -166285,CN(C)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.39786538,5711 -166298,COc1ccc(Nc2nc(N)c3ccccc3n2)c(OC)c1,0,0.7165178,987 -166299,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1,0,0.20724824,13587 -166306,CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.17261371,16029 -166325,Cc1ccccc1CNCCCSc1ncccn1,0,0.15893494,17107 -166340,COc1ccc(N2CCN(C(=O)Cc3ccc(C)cc3)CC2)cc1,0,0.22340159,12567 -166344,COc1cc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC,0,0.6822972,1258 -166367,CN(C)CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.5221185,3204 -166368,NNc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.4394405,4697 -166425,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(Cl)cc1,0,0.36785883,6508 -166431,COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.5746021,2425 -166449,CSc1nsc(SCC(=O)NCc2ccccc2)n1,0,0.13062035,19207 -166453,C=CCOCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,1,0.14386787,18255 -166467,Nc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.40219063,5591 -166492,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)cc1,0,0.23741814,11731 -166506,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1,0,0.38745165,5952 -166558,COc1c(Cl)cc(C(=O)NCc2ccco2)cc1Cl,0,0.3119381,8319 -166568,COc1ccc(S(=O)(=O)NCC2CCCO2)c(Cl)c1Cl,0,0.24897707,11107 -166582,CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.35938635,6783 -166591,Cc1cc(C)nc(Nc2ccccc2F)n1,0,0.18262051,15294 -166597,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.40794733,5441 -166604,O=C(c1ccc(Cl)cc1Cl)N1CCc2ccccc21,0,0.37260643,6369 -166605,COc1ccc(CNc2nc3ccccc3s2)cc1OC,0,0.6567534,1468 -166628,CC(=O)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.2646542,10338 -166629,COc1cccc(Cn2cc(C)cc(NC(=O)NCc3ccccc3)c2=O)c1,0,0.22071971,12727 -166638,Cc1cc(NS(C)(=O)=O)c(=O)n(Cc2c(F)cccc2Cl)c1,0,0.20687224,13612 -166646,Cc1cccc(-n2c(C)nc3ccc(Cl)cc3c2=O)c1,0,0.36614373,6562 -166657,COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1OC,0,0.40492752,5520 -166678,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1F,0,0.59994745,2112 -166691,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1,0,0.29421046,9046 -166695,CSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.17199488,16080 -166705,O=C(CNc1ccccc1)Nc1cccc2ccccc12,0,0.33279118,7609 -166712,COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1,1,0.8593531,189 -166722,COc1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.6640212,1406 -166727,O=C(c1ccccc1)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,0,0.27808657,9731 -166728,CCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21,0,0.8190249,347 -166747,COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,0,0.59700465,2148 -166756,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.10799879,20852 -166778,CC1(C)C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.28567696,9396 -166779,COc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1,0,0.62566453,1782 -166805,NS(=O)(=O)c1ccc(CCNCc2cccnc2)cc1,0,0.2077219,13557 -166806,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC,0,0.54987574,2774 -166809,CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.33529916,7512 -166810,Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.33716252,7449 -166816,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.15149035,17686 -166833,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccccc4C)ccc32)cc1,0,0.45090395,4463 -166834,C=CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.64682525,1554 -166851,COc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1,0,0.21336758,13164 -166863,COc1cc(OC)c(NC(=O)N2CCOCC2)cc1Cl,0,0.15162128,17677 -166901,C=CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O,0,0.1342305,18941 -166909,COc1ccccc1-n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.6024588,2085 -166913,COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.54804325,2799 -166916,COc1ccc(CN2CCC(C(N)=O)CC2)cc1OCc1ccccc1,0,0.2476001,11179 -166971,Nc1ccccc1-c1nc2ccccc2c(=O)o1,0,0.61726344,1901 -166980,CCc1cc2c(NC(Cc3ccccc3)C(=O)O)nc(C)nc2s1,0,0.6774324,1300 -166988,COc1cc(-c2nc3c4ccccc4nc(=S)n3[nH]2)cc(OC)c1OC,0,0.77712846,557 -166993,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.22603628,12389 -166997,NC(c1ccccc1)c1cccnc1,0,0.21848036,12861 -167008,Cc1cc(OCC(=O)N(C)Cc2ccccc2)cc(C)c1Cl,0,0.40637323,5482 -167018,COc1ccc(CNC(=O)C2CC(O)CN2C(=O)Nc2ccccc2)cc1,0,0.17513919,15835 -167027,CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCN1CCOCC1,0,0.5897552,2231 -167033,O=C1NC(c2ccccc2O)Nc2ccccc21,0,0.6696636,1366 -167060,CCCCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.33101794,7662 -167070,COc1ccc(CCNCc2sccc2C)cc1,0,0.2715968,10015 -167074,COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.19080105,14694 -167080,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)cccc1C,0,0.17382096,15927 -167081,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.109656036,20744 -167085,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1,1,0.15960325,17060 -167088,Clc1cccc(Cl)c1CNCCCSc1ncccn1,0,0.3324705,7616 -167108,COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O,0,0.51378787,3326 -167119,O=C(c1cccc(Cl)c1)N1CCN(C2CCCCC2)CC1,0,0.23336647,11964 -167120,CCOc1c(Br)cc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC,0,0.7759006,563 -167132,COc1cc2c(cc1OC)C(c1ccccc1C)CC(=O)N2,0,0.5321141,3049 -167165,NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.13033429,19227 -167171,CC(C)(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1,0,0.15271448,17590 -167174,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.11816602,20169 -167189,O=C(O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.16538316,16615 -167199,C=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.5227786,3192 -167215,C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCCCCO)C2)cc1,0,0.5207352,3223 -167218,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.4389252,4713 -167235,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.52795917,3119 -167255,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.49741113,3598 -167267,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(=O)OC)cc12,0,0.3757008,6285 -167269,Nc1ccc(CCN2CCCC2)cc1,0,0.2442826,11344 -167296,C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S,0,0.56403136,2568 -167313,Cc1ccc(CNc2ccccc2C(=O)O)s1,0,0.16924426,16297 -167320,O=C(CCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.2010883,13977 -167322,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.18551843,15093 -167327,CCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21,0,0.62050855,1855 -167335,NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,0,0.52959794,3091 -167357,Brc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,0,0.57153106,2460 -167371,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1OC,0,0.1589032,17110 -167377,Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1,0,0.22964267,12196 -167383,COc1cc(OC)c(-c2nc(-c3ccncc3)no2)cc1OC,0,0.2645612,10346 -167409,COc1ccccc1N1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1,0,0.39877433,5693 -167412,COc1ccc(CCNCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC,1,0.29096374,9184 -167413,COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC,0,0.36603147,6567 -167447,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C,0,0.46009448,4266 -167450,CCc1ccc(NC(=O)CCc2ccc(C)o2)cc1,1,0.26735562,10207 -167462,COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.19548142,14351 -167479,CCc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.4272549,4980 -167487,CCOc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.1451574,18164 -167489,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.1385019,18635 -167505,COc1ccc(-c2csc3ncnc(NCCO)c23)cc1,0,0.6191904,1884 -167508,CC(=O)c1ccc(CC2SC(N)=NC2=O)cc1,0,0.21722706,12951 -167510,Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1,0,0.31801477,8118 -167529,O=C(N/N=C/c1cccnc1)c1cccc(Br)c1,0,0.32318506,7906 -167539,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2cc(C)cc(C)c2)CC1,0,0.35025477,7039 -167544,O=C(Nc1ccccc1C(F)(F)F)c1cc2ccccc2o1,0,0.5467213,2824 -167574,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.37231165,6378 -167595,Cc1ccc2oc(=O)n(Cc3ccc(OC(C)C)cc3)c2c1,0,0.5905587,2221 -167596,COc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1OC,1,0.7570572,689 -167597,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccccc2)C1,0,0.49617863,3607 -167599,CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1,1,0.67563015,1323 -167619,COc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1,0,0.18926354,14811 -167628,Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1,0,0.69656634,1132 -167636,CCOc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.2926638,9091 -167641,CC(C)N1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,0,0.18274496,15287 -167649,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)C)ccc1c23,0,0.30426863,8627 -167657,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.22663195,12351 -167658,Cc1cc(Cl)ccc1NC(=O)C1COc2ccccc2O1,0,0.40757525,5452 -167705,O=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1,0,0.47032496,4065 -167709,CCOc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1,0,0.4213165,5129 -167711,COc1cccc(OCCn2cc(C(C)=O)c3ccccc32)c1,0,0.37743625,6238 -167734,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC,0,0.3273593,7770 -167736,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1,0,0.25731006,10680 -167740,COc1ccc(CNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,1,0.31549463,8198 -167747,COCCn1cc(-c2csc(N)n2)c2ccccc21,0,0.50675046,3433 -167751,Cn1c(=O)c2sccc2n(Cc2cccc(Br)c2)c1=O,0,0.28078958,9588 -167754,O=C(Cn1cnc2ccccc21)c1ccc(Cl)cc1,0,0.42033556,5149 -167756,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,0,0.39949244,5670 -167767,COc1ccc(OC)c(S(=O)(=O)NCc2ccccn2)c1,0,0.15410195,17472 -167775,Cc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(C)c1,0,0.14029036,18513 -167779,CCCC(=O)Nc1ccc(NC(=O)c2ccccc2F)cn1,0,0.18817675,14892 -167789,O=C(O)CC1SC(=O)N(CC(=O)c2ccccc2)C1=O,0,0.16591412,16570 -167795,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Cl,0,0.14640202,18052 -167797,COc1ccc(NCc2ccsc2)cc1,0,0.27215302,9997 -167802,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(C(C)(C)C)cc1,0,0.3572512,6839 -167835,Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C,0,0.1481682,17923 -167843,CCCc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5626524,2586 -167847,COc1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1,0,0.19240765,14578 -167848,CCOC(=O)c1cnc2c(ccc3ccccc32)c1Cl,0,0.70863366,1037 -167859,CCOc1ccccc1/C=N/n1nnnc1N,0,0.18338351,15243 -167864,Cc1cccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1,0,0.45454994,4385 -167891,Cc1c(Cl)cccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.60917675,2003 -167909,Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2ccccc2F)c1,0,0.16760054,16421 -167911,CCC(CC)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.17849791,15594 -167915,CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)C(C)C2)c(F)c1,0,0.25978187,10560 -167918,CCc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.11008361,20712 -167922,Cc1cccc(C(=O)OC(C)CN2CCCC2)c1,0,0.2573092,10682 -167950,CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.12739421,19440 -167963,Cc1cc(C)nc(SCCCNCc2c(F)cccc2Cl)n1,0,0.39734495,5723 -167968,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1,0,0.16350816,16758 -167970,CCOC(=O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1,0,0.6217123,1837 -167986,Cc1ccc(C)c(NC(=S)NCc2ccccc2)c1,0,0.36359328,6645 -168001,Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1,0,0.7159467,991 -168006,O=C(C1CCC1)N1CCN(c2ccccc2)CC1,0,0.1768638,15697 -168009,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.19296607,14539 -168016,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1cccc(C)c1C,0,0.22382508,12536 -168020,O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.23579508,11833 -168023,COCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O,0,0.33671454,7466 -168062,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1,1,0.6200504,1863 -168075,Clc1cccc(OCCN2CCCC2)c1,0,0.27389225,9924 -168096,Cc1ccccc1NC(=O)Cc1cccs1,0,0.1636417,16754 -168105,CC(SCc1ccccc1)C(=O)Nc1ccccc1Br,0,0.27880585,9704 -168136,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,0,0.38082716,6136 -168138,CCCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.55389154,2701 -168149,CCOC(=O)c1cnc2c(OC)cccc2c1NCCN1CCOCC1,0,0.35584745,6875 -168150,Cc1ccc(-c2nc(NCCCO)c3ccccc3n2)cc1,0,0.69808424,1119 -168162,COC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OC)c1,0,0.14581755,18102 -168183,CCc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O,0,0.3987533,5695 -168190,COc1cc2c(cc1CN1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)OCO2,0,0.5930763,2199 -168235,COC(=O)c1cn(C(=O)c2ccc(OC)cc2)c2ccccc12,1,0.26492655,10326 -168250,COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.17467715,15863 -168257,COc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.4764536,3953 -168262,COc1ccc(NC(=O)c2c(N)cnn2C)cc1,0,0.18755792,14940 -168282,O=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl,0,0.28779194,9307 -168301,CC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.12439132,19662 -168303,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.28569594,9395 -168324,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2F)CC1,0,0.18853392,14861 -168327,Oc1ccc(/C=N/Nc2cccc(Cl)n2)c(O)c1,0,0.5022289,3512 -168351,CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1,1,0.29045925,9195 -168359,CN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O,0,0.26914927,10119 -168365,CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.18246943,15304 -168393,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(C)c4)C3)n2)cc1,0,0.46833158,4099 -168401,Cc1ccccc1/C=C/c1cccc[n+]1C,0,0.602453,2086 -168410,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.37903574,6183 -168414,CCc1c(C)nc2ncnn2c1Nc1ccc(C)cc1,0,0.38703495,5961 -168415,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1,0,0.3677828,6510 -168416,CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.2054475,13701 -168426,CCc1cc2c(Nc3ccc(O)cc3)nc(C)nc2s1,0,0.7883556,492 -168439,O=C(NCCN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.15336893,17529 -168459,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.2537257,10862 -168461,CC1CC(C)CN(CCC(=O)Nc2ccc(Br)cc2)C1,0,0.28844553,9282 -168471,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCO2)cc1,0,0.16551888,16605 -168477,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1C,0,0.3192274,8061 -168482,COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,0,0.5521577,2738 -168536,CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1,0,0.4872898,3751 -168543,C/C(=N/NC(=O)c1ccncc1)c1ccccc1,0,0.21776827,12925 -168544,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1,0,0.42759997,4969 -168553,CCN(Cc1ccccc1)C(=O)COc1ccccc1,0,0.21917905,12817 -168566,NNC(=O)CNC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1,0,0.38607526,5986 -168574,O=C(OCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.19612125,14310 -168593,CC[n+]1c(/C=C/c2ccc(OC)c(OC)c2)ccc2ccccc21,0,0.6286618,1747 -168598,Cc1c(C(c2cc(O)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.5890455,2242 -168607,O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1,0,0.48559484,3786 -168609,COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)O)cc1,0,0.14211006,18382 -168640,COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1,0,0.41145727,5341 -168643,N#CCOc1ccccc1/C=N/n1nnnc1N,0,0.1977606,14195 -168646,O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.32456845,7845 -168667,CC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.10046969,21306 -168668,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1,0,0.45142,4455 -168678,COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.48237005,3833 -168680,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc2ccccc2o1,0,0.190829,14690 -168683,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,0,0.13925168,18573 -168686,CC1CCCN(C(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)C1,0,0.057363745,23056 -168696,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccc(C)cc32)cc1,0,0.1972413,14226 -168707,COCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.26209837,10453 -168713,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.14720348,17995 -168742,CC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1,0,0.21570484,13037 -168751,CCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.35765484,6825 -168762,COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.36401415,6629 -168765,O=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1,0,0.6626691,1417 -168773,O=[N+]([O-])c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.8419177,260 -168777,C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O,0,0.2911541,9169 -168803,COc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3F)nc1n2C,0,0.5179292,3266 -168834,CC(=O)Nc1ccc2nc(-c3cccn3C)[nH]c2c1,0,0.32394895,7864 -168841,Cc1nnc(SCC(=O)Nc2cccc(N)c2)n1-c1ccccc1,0,0.1460693,18076 -168843,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1,0,0.19004975,14744 -168852,COc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC,0,0.59363085,2188 -168860,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.25974667,10562 -168868,COc1cc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc(OC)c1OC,0,0.5274458,3127 -168877,COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC,0,0.40487322,5523 -168907,Cn1c(-c2ccccc2)cnc1NCc1ccccc1,0,0.52482826,3162 -168913,COC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1,0,0.24981566,11060 -168914,C[N+](C)(C)CCNC(=O)c1cc[n+](Cc2ccccc2)c(/C=N/O)c1,0,0.21953054,12789 -168917,COc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)c(OC)c1,0,0.24133648,11500 -168927,N#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc12,1,0.5600846,2619 -168928,CCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.1534184,17526 -168932,O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.35980558,6762 -168971,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCCCC2)cc1,0,0.14022218,18522 -168982,O=C(CN1CCCCCC1)Nc1nc2ccccc2s1,0,0.31777933,8126 -168991,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2ncccc2c1,0,0.78731096,500 -169007,S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.27154785,10017 -169016,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,0,0.4281254,4956 -169019,CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1,1,0.75998443,669 -169027,COc1ccc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc1,0,0.40541074,5504 -169056,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.167547,16433 -169058,Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1,0,0.7263547,926 -169065,CC(NC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.26872694,10135 -169069,CC1(C)Cc2c(sc3nc(SCC(=O)O)nc(N)c23)CO1,0,0.34116113,7323 -169073,CC1CCN(C(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)CC1,0,0.08185323,22331 -169078,COc1ccccc1-c1coc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.37147087,6407 -169095,COc1ccc(CNc2nccs2)cc1OC,0,0.20198956,13921 -169127,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.16260314,16836 -169137,CC(SCc1ccccc1)C(=O)Nc1ccccc1F,0,0.22151755,12680 -169142,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(N)=O)cc12,0,0.5279662,3118 -169146,CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.14305434,18325 -169154,Cc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C,0,0.18602811,15059 -169159,CC(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.29974648,8803 -169175,COc1ccc(/C=N/Nc2nc(C(=O)O)cs2)cc1,0,0.36245057,6683 -169183,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.180445,15437 -169195,O=C(NCCc1ccccc1)c1c[nH]c2ccc(F)cc2c1=O,0,0.28197113,9541 -169218,Brc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.76669306,623 -169233,CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1,0,0.4675554,4117 -169236,Cc1ccc(C(O)c2nc3ccccc3n2C)cc1,0,0.5214776,3210 -169252,O=C(Nc1ccccc1)O/N=C/c1ccc(F)cc1,0,0.28708583,9329 -169269,CCOc1ccc(C(=O)NCc2ccco2)cc1Cl,0,0.19687466,14261 -169273,COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccco2)cc1,0,0.11905684,20097 -169295,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.16986087,16238 -169299,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14755307,17964 -169309,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(O)cc3O)cc2)n1,0,0.5000238,3549 -169314,COC(=O)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.4480867,4516 -169315,COC(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.18570907,15079 -169323,Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Cl,0,0.27462664,9887 -169324,CC(C)c1ccc(NC(=O)CCc2ccccc2)cc1,1,0.32489327,7835 -169331,Cc1nc2ccc(Cl)cc2c(=O)n1-c1cccc(Cl)c1,0,0.35514045,6894 -169339,COC(=O)C1(C)NC(c2ccc(F)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.20603149,13663 -169341,O=C(O)COc1ccc2oc3c(c2c1)CCCC3,1,0.23933856,11619 -169365,COc1ccc(CNc2cccc(C)n2)c(O)c1,0,0.35032773,7036 -169367,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.62574315,1780 -169378,COc1ccc(CNCc2cc(OC)ccc2OC)cc1,0,0.47840032,3917 -169379,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],0,0.12091948,19951 -169384,O=C(NCCc1ccc(F)cc1)C1CCCO1,0,0.18137129,15365 -169395,COc1ccc(CNn2cnnc2)c(O)c1,0,0.18269458,15289 -169407,CCOc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.23868203,11665 -169408,COc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1,0,0.5605114,2610 -169436,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccccc1Cl,0,0.4102476,5373 -169446,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Br,0,0.75804096,685 -169456,CN(C)N=Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.20249872,13879 -169461,O=C(O)c1ccc(NC(=S)NCc2ccccc2)cc1,0,0.20285481,13854 -169480,COc1ccc(OC)c(-c2csc(NC(=O)c3ccccc3F)n2)c1,0,0.7373644,838 -169482,COc1ccc(OC)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c1,0,0.27902645,9690 -169487,COc1cc(OC)c(OC)cc1CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.26752183,10201 -169508,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.1107937,20658 -169509,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.23093651,12106 -169514,COc1cc(OC)cc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.18078756,15416 -169527,Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c(C)c2)c1,1,0.18337168,15244 -169535,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1,0,0.56885546,2504 -169539,COc1cccc(/C=N\NC(=O)c2ccc(C)nc2)c1,0,0.471531,4042 -169551,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.11526092,20369 -169563,COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)cc1,0,0.76817095,609 -169584,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,0,0.40906686,5405 -169597,CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)C(C)C,0,0.300109,8786 -169598,COc1ccc2c(=O)c(C(=O)NCc3ccccc3)c[nH]c2c1,0,0.29484382,9026 -169608,COP(=O)(OC)C(Nc1ccccc1)c1ccccc1,0,0.32863066,7729 -169609,CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.36474213,6612 -169610,O=C(Cc1cccs1)NCc1ccc(Cl)cc1,0,0.24544439,11292 -169651,O=C1NC2(CCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.30511406,8594 -169662,O=C(NC1CC2CCCC(C1)N2Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.20191179,13925 -169663,O=C(O)c1ccc(Cn2ccc3ccccc32)o1,0,0.17292298,15999 -169664,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC,0,0.42222112,5104 -169669,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3C)ccc2n1C,1,0.31026322,8395 -169683,CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1,0,0.12311305,19762 -169687,CCCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.41608608,5239 -169723,Cc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.16380802,16742 -169727,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.45278385,4428 -169730,CC(C)(C)SCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.33438042,7547 -169739,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cc(Cl)ccc1Cl,0,0.19257663,14562 -169740,O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(Cl)c1,0,0.32852903,7732 -169743,COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1,0,0.7410487,808 -169749,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCCC1,0,0.2257757,12413 -169751,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)cc1,0,0.1357807,18826 -169766,COc1ccc(CN2C3CCC2CC(NC(=O)c2cccc(F)c2)C3)cc1,0,0.1764713,15733 -169768,Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc21,0,0.6151402,1913 -169772,Cc1cccc(OCC(O)CN2CCNCC2)c1,0,0.14490777,18178 -169774,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.4492389,4488 -169800,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1Cl,0,0.17867143,15584 -169806,COc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1OC,0,0.16048229,16987 -169816,COc1ccc(N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.23014122,12163 -169821,COc1cc(C(=O)NCCNc2nc3cc(C)ccc3cc2C#N)cc(OC)c1OC,0,0.88844013,102 -169830,Cc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O,0,0.47965106,3890 -169842,Cc1ccc(C2SCC(=O)N2c2ccccc2)cc1,0,0.39849934,5701 -169845,Cc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-],0,0.38323504,6065 -169863,CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.31784377,8123 -169871,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1,0,0.1916878,14627 -169884,c1ccc(-c2cnnn2-c2ccccc2)cc1,0,0.401632,5608 -169905,Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1[N+](=O)[O-],0,0.18700077,14979 -169913,O=C1c2ccccc2CN1c1ccccc1,0,0.34339133,7251 -169918,CN(C)CCCNC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.26877657,10131 -169924,Cc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1,0,0.19490243,14398 -169925,COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1NC(C)=O,0,0.08454417,22212 -169942,O=C1COc2ccccc2N1Cc1ccc(Cl)cc1,0,0.59577656,2165 -169976,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.28156838,9552 -169996,COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.32371992,7874 -170020,CCOCCCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.25947908,10573 -170044,Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.18733552,14947 -170054,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1,0,0.25769746,10661 -170059,O=C(O)CN1C(=O)c2cccc3c(Br)ccc1c23,0,0.30715635,8501 -170061,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3OC)CC2)cc1,0,0.2894132,9245 -170067,COc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.10190846,21195 -170070,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1,0,0.22731337,12320 -170082,O=C(O)CSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1,0,0.19534883,14366 -170099,CN(C)C(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.27158856,10016 -170105,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1,0,0.33490643,7522 -170106,CCc1ccccc1N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc1nccs1,0,0.17980863,15496 -170121,CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.15515633,17398 -170141,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(OC)c1,0,0.12830488,19371 -170148,COc1ccc(NC(=O)COc2ccc(Br)cc2)c(OC)c1,0,0.29612026,8965 -170157,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1cccc([N+](=O)[O-])c1,0,0.31317958,8265 -170171,Cc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.28029695,9621 -170172,Cc1cc(C(=O)O)ccc1N=Cc1c(O)ccc2ccccc12,0,0.72034585,961 -170202,CCn1c(COc2ccccc2OC)nc2ccccc21,0,0.45439598,4390 -170209,Cc1cccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.3398968,7366 -170222,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NN(C)C)cc2)n1,0,0.18768144,14933 -170238,Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1,0,0.6860757,1231 -170255,O=C(NCC1CCCO1)c1cccc(C(=O)NCC2CCCO2)c1,0,0.099042766,21394 -170257,COc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.056672063,23068 -170270,COc1cc(/C=N/NC(=O)CC#N)ccc1Oc1nc(Cl)ncc1F,0,0.6651027,1395 -170273,COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1,0,0.18909474,14821 -170277,O=C(O)CSc1nnc(COc2ccccc2)n1-c1ccccc1,0,0.16965955,16250 -170284,O=C(c1cccc(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2025898,13875 -170300,O=C(c1ccc(Cl)cc1)n1cnc2ccccc21,0,0.38357568,6051 -170338,COc1ccc(-c2csc(N(CC(C)C)C(=O)c3ccco3)n2)cc1,1,0.5147276,3308 -170339,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccccc21,0,0.14700031,18010 -170342,CNC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.25409764,10842 -170364,COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1,0.20229186,13896 -170373,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.12900268,19318 -170386,Cc1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.34400776,7231 -170395,O=C(C[n+]1ccccc1)Nc1ccccc1C(F)(F)F,1,0.2078011,13549 -170411,Nc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1,0,0.1391845,18580 -170427,O=C(Nc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1,0,0.2607107,10509 -170449,Cc1cc(C)cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,1,0.7790904,542 -170450,O=C(CNC1CCCCC1)Nc1ccc(Cl)cc1,0,0.22747213,12309 -170457,Cc1cccc(NC(=O)C[n+]2ccccc2)c1,0,0.1933344,14515 -170458,CCOc1cc(NC(=O)C(C)C)c(OCC)cc1NC(=O)Nc1ccccc1,0,0.37133896,6413 -170469,OC(CNCC1COc2ccccc2O1)COc1ccc(Cl)cc1,0,0.53784555,2958 -170473,NNc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.6935633,1162 -170479,COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC)c1,0,0.74078393,811 -170504,Cc1ccc(NC(=O)CCN2CCC(C(N)=O)CC2)cc1,0,0.11394588,20448 -170516,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1,0,0.20669273,13620 -170530,COc1ccc(C(=O)Cn2cc[n+](C)c2)cc1,0,0.29803592,8882 -170538,COc1ccccc1N1CCN(/N=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.4766667,3947 -170539,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1,0,0.5577787,2646 -170544,O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1,0,0.61209154,1957 -170546,CCCCCCCOc1ccc(C(=O)Nc2cccnc2)cc1,0,0.41551816,5253 -170583,Cc1cccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.16451916,16690 -170584,Cc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C,0,0.7536689,719 -170588,Cc1cccc(NC(=O)CCN2CC(C)CC(C)C2)c1,0,0.18803723,14904 -170600,COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccccc2c1=O,0,0.23576666,11834 -170601,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O,0,0.1626797,16832 -170618,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.22501679,12465 -170632,Nc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1,0,0.68631935,1230 -170636,CNc1nc(NN)nc(Nc2ccccc2)n1,0,0.35756537,6828 -170660,CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N,0,0.63607335,1654 -170666,COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.13012414,19239 -170667,Cc1ccc(C(=O)CSc2nc(O)cc(=O)[nH]2)cc1C,0,0.30626148,8540 -170669,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1,0,0.13818082,18662 -170692,COCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.36610314,6563 -170702,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1,0,0.18322404,15257 -170720,CC(C)Cc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.25805065,10642 -170731,COc1cc(CNn2cn[nH]c2=S)ccc1OCC(=O)NC(C)(C)C,0,0.19063042,14705 -170734,CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.32971704,7697 -170739,CCOc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.25901705,10601 -170750,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCCC2)C1=O,0,0.064145036,22899 -170762,Nn1c(Cc2ccccc2)nc2cc(Cl)ccc2c1=O,0,0.55578184,2671 -170775,COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.46170127,4235 -170781,Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl,0,0.429136,4927 -170786,O=S(=O)(Nc1cccnc1)c1ccc(F)cc1,0,0.20235471,13891 -170790,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.1438387,18259 -170791,CC(=O)Nc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1,0,0.23260306,12017 -170816,CC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1,0,0.20782767,13547 -170822,COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(F)cc1,0,0.21872553,12846 -170826,CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1,0,0.21815093,12895 -170843,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.2049245,13727 -170848,Cc1nc(Nc2ccccc2Br)c2nnn(Cc3ccccc3)c2n1,0,0.73291004,868 -170854,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O,0,0.110903725,20648 -170858,Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.15410237,17471 -170867,COc1ccc(CN2C3CCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1,0,0.40022442,5647 -170872,Cc1ccc(Cl)c2c(N=Nc3ccccc3)c(O)[nH]c12,0,0.7481395,758 -170886,O=C(O)c1ccccc1C(=O)NCCCn1ccnc1,0,0.10011833,21327 -170905,CC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.447827,4522 -170906,O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,0,0.5812156,2340 -170913,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1,0,0.20251572,13878 -170924,COc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1OC,0,0.72830003,907 -170925,COC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.13714966,18734 -170931,COC(=O)Cn1c(C(O)c2ccccc2)nc2ccccc21,0,0.336805,7463 -170933,N#Cc1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.6491671,1529 -170937,COc1ccccc1N=NC1C(=O)N(C(N)=S)N=C1C,0,0.17759235,15652 -170940,Cc1ccc(CNCc2ccc3c(c2)OCO3)cc1,0,0.41224667,5323 -170945,Cc1cccc(NC(=O)CCN2CCN(C)CC2)c1,0,0.17569125,15801 -170949,O=C1CSC(=Nc2cccc(C(=O)O)c2)N1,0,0.15031154,17769 -170953,CC(C)c1ccc(CNCCCSc2ncccn2)cc1,0,0.23530114,11860 -170961,Cc1cccc(N2CCN(C(=O)c3cccs3)CC2)c1C,0,0.3042738,8626 -170964,CCOc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.45741212,4323 -170986,Cc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.17409898,15903 -170997,COc1ccc(CNCc2ccc3c(c2)OCO3)c(OC)c1OC,0,0.508694,3400 -170998,COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.31538612,8203 -171001,COc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O,0,0.7232718,946 -171004,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.12738226,19442 -171025,Cc1cccc2c3c([nH]c12)CCNC3,0,0.40729782,5460 -171074,Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,0,0.27975962,9651 -171079,Cc1c(Cl)cccc1NC(=O)CCN1CCN(CCO)CC1,0,0.17462535,15870 -171085,Cc1ccc(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)cc1C,0,0.16104214,16947 -171092,Cc1ccccc1N=C1NC(=O)C(CO)(CO)S1,0,0.24173565,11471 -171094,CCOc1c(Br)cc(Br)cc1/C=C1\SC(N)=NC1=O,0,0.8488569,225 -171103,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.4979743,3588 -171110,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,0,0.27823967,9728 -171112,Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/n2cnnc2)o1,0,0.43175662,4863 -171128,CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.11415889,20439 -171155,Brc1cccc(CNCCc2ccc3c(c2)OCO3)c1,0,0.34036985,7347 -171163,COc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)cc1,0,0.6416758,1604 -171192,C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21,0,0.5024291,3509 -171220,CCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.23279153,12004 -171225,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.23592266,11823 -171232,COc1cc(Nc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],0,0.4365379,4755 -171241,O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccccc2)s1,0,0.29767945,8896 -171244,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Br)cc1,0,0.2455869,11285 -171247,NC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3,0,0.33760786,7433 -171249,CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.34639427,7168 -171259,Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)cc1C,0,0.16951872,16262 -171266,COC(=O)[C@@](C)(O)C1(C(=O)SC(C)(C)C)CC1,0,0.16601554,16562 -171288,CC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.4868074,3760 -171291,OCCNc1nc(Nc2ccccc2Cl)nc(N2CCCC2)n1,0,0.5024049,3510 -171317,CCOc1ccccc1Nc1nc(N2CCCC2)nc(N2CCOCC2)n1,0,0.45179334,4449 -171319,COc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.40811467,5436 -171342,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.2615247,10478 -171344,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.6994237,1104 -171347,c1ccc(Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1,0,0.34460348,7211 -171350,COc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1,0,0.7627066,649 -171378,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.2109792,13308 -171390,O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.7123899,1006 -171401,O=C(NC1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.4064277,5480 -171424,CC(=O)Nc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.327393,7767 -171432,Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1,0,0.5675156,2523 -171434,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2,0,0.20233183,13892 -171437,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.31451195,8232 -171448,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.20487379,13730 -171467,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.1971062,14240 -171470,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.15054165,17761 -171471,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.21309862,13181 -171477,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.30949238,8433 -171493,O=C(O)c1cc(-c2ccccc2)n[nH]1,0,0.113348156,20487 -171495,O=C1C=C(N2CCOCC2)CCC1,0,0.16684842,16496 -171516,Cc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.5754573,2408 -171554,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(O)ccc2o1,0,0.58421856,2301 -171563,O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.12338941,19741 -171583,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.17843583,15598 -171584,CCc1ccc(C2=CSC3=NCCN23)cc1,0,0.38114625,6122 -171589,CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.60764664,2023 -171615,COC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.32303962,7910 -171619,O=[N+]([O-])c1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.40218818,5592 -171634,Cc1cc(O)c(C)c(O)c1/C=N/NC(=O)c1cccnc1,0,0.5589713,2631 -171650,O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.28951627,9239 -171656,O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(O)cc1,0,0.8350997,286 -171667,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2[C@@H](O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.038798403,23253 -171668,CCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.2790369,9688 -171692,O=C(Nc1ccccc1)c1ccc(=O)[nH]n1,0,0.12340387,19740 -171696,O=C(O)CC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.13546424,18853 -171720,CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,0,0.1055235,20987 -171722,CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.28787827,9306 -171724,Cc1ccc(-c2nnc(CN3CCN(C)CC3)o2)cc1,0,0.114505015,20413 -171726,COC(=O)C1NC(=O)N2C(C(=O)OC)C(C)(C)S[C@H]12,0,0.1538179,17494 -171751,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.5645804,2558 -171752,c1ccc(NC2=NCCCS2)cc1,0,0.21975175,12783 -171757,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.20496163,13725 -171769,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.7195762,968 -171791,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1,0,0.22980478,12185 -171794,COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1OC,0,0.42362365,5071 -171827,COc1cccc(N2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)c1,0,0.16540024,16613 -171829,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1OC,0,0.1535917,17512 -171836,O=C(O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.23890246,11644 -171844,N=C1SCC(=O)N1c1ccc(Cl)cc1,0,0.3064538,8535 -171845,CC1CN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.19496097,14391 -171864,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.5559516,2668 -171865,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.45315036,4418 -171872,Cc1coc2cc3oc(=O)c(CC(=O)N(C)CC(=O)O)c(C)c3cc12,0,0.20363751,13804 -171886,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,0,0.56877553,2508 -171887,COCCCN1CC(=O)N2C(c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2923236,9106 -171891,COC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.380918,6132 -171934,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)c1OC,0,0.2731476,9957 -171945,CC1CCCN(C(=O)Cn2nnc(-c3ccccc3F)n2)C1,0,0.044408765,23209 -171953,Nc1nc(NCCO)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.41213202,5327 -171961,C=CCN1CC(=O)N2C(C)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.31882593,8077 -171966,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.42954895,4913 -171983,Cc1cc(C)c2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.53627855,2983 -172007,COc1ccc([C@H]2/C=C\CN(S(C)(=O)=O)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.32767865,7759 -172028,CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.2469893,11209 -172046,CCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.3345415,7541 -172054,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)C,0,0.22897732,12225 -172069,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.16494629,16652 -172076,CCCN1CCn2c3c(c4cc(Br)ccc42)CCCC31,1,0.5790151,2372 -172101,CCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C,0,0.23945771,11610 -172104,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1cccc(OC)c1,0,0.40363637,5555 -172124,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccccc1,0,0.2642785,10356 -172129,COc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(NC(C)=O)c4)nnc3c2c1,1,0.3660871,6565 -172158,Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.3561241,6868 -172168,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1,0,0.14609818,18073 -172176,COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC,0,0.25250757,10933 -172178,COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)cc1,0,0.5869771,2260 -172182,CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.18273365,15288 -172213,CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O,0,0.4108795,5357 -172218,COc1ccc2oc(C)c(C(=O)c3ccc(C)cc3)c2c1,0,0.75533575,703 -172251,COc1cccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)c1,0,0.19385874,14481 -172252,NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.20483233,13735 -172256,CN(C)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.19866486,14138 -172258,COCCNc1nc(SC)nc2sc3c(c12)CCN(C)C3,0,0.649681,1524 -172264,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1,0,0.12590116,19543 -172268,Cc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1,0,0.18859628,14856 -172274,CCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1,0,0.71918434,972 -172278,O=C1CCCCC1Oc1ccc2ccc(=O)oc2c1,0,0.2521442,10954 -172279,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NN)cc1OC,0,0.23235689,12025 -172290,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.17947103,15518 -172300,COc1ccc([C@H]2/C=C\CN(C(=O)CC(C)(C)C)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.39966947,5664 -172302,COc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1,0,0.38983396,5892 -172303,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.2656128,10289 -172318,Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.18510294,15123 -172324,C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.69458747,1152 -172333,Cc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.18113698,15392 -172344,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1[N+](=O)[O-],0,0.2187967,12839 -172354,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.14464141,18197 -172359,Cc1cc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)ccn1,0,0.6015497,2097 -172360,O=[N+]([O-])c1cccc(CN2[C@@H](Cc3ccccc3)COCCS2(=O)=O)c1,0,0.21387564,13138 -172362,CC(C)CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.18175054,15343 -172366,Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.6150321,1916 -172370,CC1CCN(CCc2nc3cc(NC(=O)C(C)C)ccc3n2C)CC1,0,0.26384535,10375 -172378,CCOP(=O)(NC(c1ccccc1)c1nc2ccccc2[nH]c1=O)OCC,0,0.34843376,7092 -172379,COc1ccccc1P(=O)(Cc1ccccc1)c1ccccc1,0,0.5783482,2382 -172401,CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)cc2)n1,0,0.20969559,13399 -172419,CC(C)(C)N=Cc1c(O)ccc2oc3c(c12)CCCC3,0,0.69434905,1154 -172431,CCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.19991603,14059 -172456,CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCC)CC3)cc21,0,0.14351648,18283 -172458,COC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.19011022,14737 -172460,C[C@]12CCC3C(CC[C@H]4CCCC[C@]34C)C1CC[C@@]2(O)CNCCO,0,0.38331002,6064 -172482,CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O,0,0.11615888,20314 -172483,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCNC1=O,0,0.15389305,17491 -172490,Cc1oc2ccc(OC(C(=O)O)c3ccccc3)cc2c1C(=O)O,0,0.40104842,5623 -172522,COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1,0,0.24729003,11193 -172526,O=c1c2ccccc2nc(-c2ccccc2Cl)n1-c1cccc(O)c1,0,0.6448815,1573 -172534,O=C(O)c1cccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)c1,0,0.8240675,323 -172550,Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.3887362,5915 -172558,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1,0,0.23731175,11744 -172566,O=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.16712669,16473 -172591,CNC(=O)N(O)C1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C,0,0.27095684,10037 -172612,O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccccc1O,0,0.64703643,1553 -172645,COc1ccc(NC(c2ccccc2)c2ccncc2)cc1,0,0.37071857,6432 -172650,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C(=O)O,0,0.12065537,19975 -172669,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(C)C)[C@H]3CC12,0,0.36317512,6664 -172693,CCc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.4909189,3692 -172708,CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.18411417,15189 -172722,O=C(O)COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.37152326,6404 -172728,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCO)c(=N)c32)cc1OC,0,0.8117325,377 -172729,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.45919332,4287 -172741,COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.32002032,8033 -172745,Cc1cc(O)cc2c1C(=O)/C(=C/c1ccco1)O2,0,0.7503262,741 -172746,COc1cccc2cc(C(=O)NCCc3ccccc3)c(=O)oc12,0,0.35556066,6883 -172747,COc1ccccc1Oc1cn[nH]c1-c1ccc(O)cc1O,0,0.65793914,1459 -172754,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1,0,0.57351947,2440 -172762,NC(=O)c1ccccc1C#Cc1ccccc1,0,0.33158544,7641 -172767,COc1ccc(/C=N/NC(=O)c2cc3cc(OC)c(OC)cc3[nH]2)cc1,0,0.7869764,501 -172771,CCCCn1c2ccc(C)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.45511466,4376 -172792,Cc1nc(C(=O)NCCCO)cc2c1[nH]c1ccccc12,0,0.4119322,5333 -172796,CC1CN(C(=O)/C=C/c2ccc(SC(F)F)cc2)CC(C)O1,0,0.6140659,1930 -172815,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2F)cc1,0,0.49181598,3678 -172816,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1[N+](=O)[O-],0,0.41125748,5347 -172831,CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.18223417,15312 -172832,COc1cccc(NCc2cc(=O)oc3cc(C)c(O)cc23)c1,0,0.6575986,1461 -172833,Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.07539124,22593 -172842,O=C1S/C(=C\c2cccs2)C(=O)N1c1ccc(O)cc1,0,0.4724429,4024 -172843,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccncc1,0,0.26940355,10105 -172844,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O,0,0.57156134,2459 -172850,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.43041188,4891 -172852,COc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1,0,0.874731,143 -172853,Cc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.44303972,4612 -172857,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1O,0,0.61174,1968 -172871,Cc1c(CCC(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.09587404,21588 -172872,COc1ccc(Cl)cc1Nc1nc(C)nc2c1oc1ccccc12,0,0.8803882,124 -172874,COCCCNC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2,0,0.14178246,18407 -172885,CCCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O,0,0.20390426,13785 -172891,COc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1OC,0,0.13533472,18864 -172893,CC(C)C(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.45763776,4318 -172907,CCn1cc(C(=O)N[C@@H](C)C(=O)OC)c(=O)c2cc3c(cc21)OCO3,0,0.114692904,20404 -172912,Cc1cn(C2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O,0,0.33146048,7646 -172924,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCCC2)cc1,0,0.1673388,16453 -172929,C#C[C@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C)C(=O)NC(CCSC)C(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.14039372,18501 -172949,CCCCN(CCCC)C(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.23371461,11943 -172958,CCOc1ccc2[nH]c3c(NCC(C)C)ncnc3c2c1,0,0.6334845,1685 -172967,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N23)c1,0,0.20098461,13984 -172991,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1,0,0.15190166,17654 -172993,COc1ccc(Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1,0,0.3481821,7107 -172999,CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.1012257,21253 -173004,COC(=O)/C=C/c1c(C)nc(NCc2ccccc2)nc1Cl,0,0.5122051,3350 -173015,CCCc1nc(SCc2ccc(OCC)cc2)n[nH]1,0,0.24433896,11343 -173017,CCn1c(SCc2ccccc2F)nnc1-c1ccncc1,0,0.19277659,14547 -173020,CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1)C(N)=O,0,0.08377242,22248 -173033,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1,0,0.61259836,1948 -173042,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1,0,0.5883987,2249 -173057,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,0,0.0785793,22474 -173059,COc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.4861446,3772 -173064,COc1ccc(-c2cn[nH]c2-c2ccc(O)cc2O)cc1,0,0.78618956,511 -173066,COc1ccc(CCNc2nc(C)cc(C)c2C#N)cc1OC,0,0.5263475,3140 -173086,COc1c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(C)c(=O)n1C,0,0.35832354,6809 -173091,COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1,0,0.6086623,2012 -173092,Cc1nn2c(N3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.4614076,4243 -173097,Nc1nc(SCc2ccccc2)c2[nH]cnc2n1,0,0.34065977,7337 -173103,CCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.45863187,4298 -173108,COc1ccccc1C(O)P(=O)(OCC(C)C)c1ccc(N(C)C)cc1,0,0.38331163,6063 -173195,COC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccccc1C(=O)OC,0,0.24860545,11127 -173198,O=c1oc2ccccc2c(CNc2ccccc2)c1[N+](=O)[O-],0,0.5321767,3048 -173203,CCOC(=O)C1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1,0,0.18007919,15468 -173205,CCOc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.14784962,17941 -173209,CCOC(=O)COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.43034118,4893 -173215,CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2CCO)cc1,1,0.7858629,516 -173222,CC(C)OCCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.22181442,12652 -173229,COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1,0,0.29781616,8891 -173233,O=c1cc(Cl)c2ccccc2n1-c1ccccc1,0,0.5759475,2402 -173242,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.74876773,752 -173243,COCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.66963184,1368 -173244,CCOC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,0,0.60372955,2069 -173254,CCC(=O)c1cn2c(c1CC)CCC[C@H]2CCO,0,0.25187254,10966 -173255,Cc1cc(C)cc(SCc2noc(C(=O)NC(C)C)c2C(=O)NC(C)C)c1,0,0.28864264,9271 -173271,COCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.26375973,10384 -173274,N/C(=N\OC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1,0,0.22361943,12553 -173313,Cc1ccc(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)c(C)c1,0,0.34457377,7213 -173324,Cc1ncc([N+](=O)[O-])n1CCN1C(=O)c2ccccc2C1=O,0,0.23594056,11819 -173326,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2OC)c(O)c1,0,0.8173469,350 -173329,N#C/C(=C\c1ccccc1)C(=O)Nc1ccccn1,0,0.46168476,4237 -173366,C=CCOn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.56178963,2596 -173375,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccccc3c2=O)cc1,0,0.24701868,11206 -173385,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3F)ccc12,0,0.33420622,7553 -173386,CCOC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O,0,0.47821563,3920 -173388,C[C@]12CCC3C(CCC4=C/C(=N/OCC(=O)NC(CCC(=O)O)C(=O)O)CC[C@@]43C)C1CCC2O,0,0.1310946,19166 -173402,CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O,0,0.2995967,8811 -173404,CCc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O,0,0.48025542,3872 -173409,COc1ccc(-c2oc3ncnc(NCCCN(C)C)c3c2-c2ccc(OC)cc2)cc1,0,0.759209,677 -173411,CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.23054802,12140 -173446,CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(C)CC1,0,0.72761375,916 -173464,CCN(CC)C(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.15217079,17635 -173471,O=C(NCCCc1ccccc1)[C@@H]1Cc2ccccc2CN1,0,0.23733233,11741 -173474,COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)/C=C/c3ccc(O)c(OC)c3)c2c1,0,0.37714314,6244 -173475,Nc1nc(SCc2cccc([N+](=O)[O-])c2)n[nH]1,0,0.18876696,14846 -173491,Nc1nc(NCCOCCO)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.43494081,4793 -173493,CCc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.108569585,20814 -173511,CCS(=O)(=O)N1CCc2nc(-c3ccccc3)sc2C1,0,0.4265,4995 -173514,Cc1ccc(-n2c(C)c(C)c3c(NCCN(C)C)ncnc32)cc1,0,0.48186296,3840 -173529,O=C(c1ccccc1F)N1CCC2(CC1)OCCO2,0,0.14461565,18199 -173567,COc1ccc(OC)c(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)c1,0,0.44846016,4506 -173570,C=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.3950999,5775 -173579,CCN(CC)c1ncnc2c1cnn2Cc1ccc(C)cc1,0,0.2939396,9059 -173594,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(F)cc1,0,0.55555195,2676 -173599,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(O)cc1O,0,0.7372989,841 -173601,O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12,0,0.54259264,2888 -173616,CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1,0,0.13599034,18805 -173635,CNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.7146716,996 -173637,CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.6306881,1728 -173657,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.22811207,12262 -173664,CC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3[C@@]3(Br)C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@@H]23)c(C(C)C)c1,0,0.4934287,3645 -173743,COc1cc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c(OC)c1OC,0,0.5692478,2500 -173749,Cc1cccc(C)c1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.39321476,5822 -173754,CC(C)c1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.23358263,11953 -173762,COc1ccccc1COc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C,0,0.2759099,9834 -173773,Oc1ccccc1CNc1nccs1,0,0.2084858,13484 -173779,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.35406956,6927 -173809,O=C(NCCc1ccc(F)cc1)c1coc(=O)c(Br)c1,1,0.56761557,2522 -173810,Cc1nc2c(-c3ccccc3)cnn2c(N2CCOCC2)c1C,0,0.50886655,3397 -173825,Fc1cccc(F)c1-c1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.78255737,531 -173832,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.15175377,17667 -173854,CCN1CCN(C(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)CC1,0,0.38109088,6124 -173862,CCCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.20828846,13503 -173875,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.51134527,3364 -173879,COCCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.18256207,15297 -173886,CCOc1cc(C(=O)N2CCC(CC3CC(c4ccccc4)=NO3)(C(=O)NCc3ccc(OC)cc3)CC2)cc(OCC)c1OCC,0,0.55351746,2708 -173896,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.10523722,21007 -173928,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.25124532,10991 -173930,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,0,0.50761086,3420 -173953,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc1,0,0.8974342,87 -173954,COc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1,1,0.89882475,81 -173986,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0,0.15584032,17348 -173987,CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.19673279,14272 -174021,COc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)c(OC)c1,0,0.20104124,13981 -174032,CS(=O)(=O)Nc1ccc(Oc2ncccn2)cc1,0,0.16398193,16727 -174039,CO/N=C(/CN1CCCCC1)c1ccc(Cl)cc1,0,0.40269122,5579 -174054,N#CCc1ccc(Oc2ncccn2)cc1,0,0.24677221,11213 -174108,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.22278653,12601 -174129,Cc1ccc(NC(=O)CN2CCOCC2)cc1,0,0.15751588,17217 -174141,O=C(CN1CCOCC1)Nc1nc(-c2ccccc2Cl)cs1,0,0.21321006,13176 -174145,O=C(Nc1ccc(Oc2ccsc2C(=O)O)cc1)c1ccccc1,0,0.20916685,13437 -174147,Cn1cc(C(=O)c2ccc(F)cc2)cc1C=O,0,0.4293264,4921 -174149,COC(=O)c1ccccc1SCc1csc(C)n1,0,0.24381693,11367 -174183,O=C(O)CCSc1nc2ccccc2n1-c1ccccc1,0,0.2492289,11096 -174194,CCN(CC)CCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.35885534,6799 -174199,CCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.23014136,12162 -174204,CCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O,0,0.5159209,3287 -174215,N#CC1(c2ccccc2)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.40457147,5529 -174223,COC(=O)C1CN(C(=O)COc2cccc(C)c2C)c2ccccc2O1,0,0.20958044,13406 -174240,Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1,1,0.585055,2284 -174247,COc1ccccc1CNC(=O)CCCc1cn(C)c2ccccc12,0,0.22479378,12477 -174249,Cn1cc(CCCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.27063408,10053 -174257,O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1F,0,0.23580366,11831 -174261,COc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1,1,0.83819354,272 -174268,COC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1,0,0.31006095,8403 -174271,Cc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1,0,0.2841724,9460 -174296,O=C(O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.16310693,16790 -174313,CC(C)CC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.17261373,16028 -174327,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)cc1F,0,0.12177505,19883 -174335,Cc1cc(Br)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1C,0,0.2511804,10993 -174346,COc1ccccc1C(=O)NC(=O)Nc1c(C)cc(C)cc1C,0,0.38273373,6081 -174364,CCn1cc(CCCC(=O)NCc2cccc(OC)c2)c2ccccc21,0,0.31076142,8369 -174369,CCCSCCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.101005025,21269 -174376,CC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.26543647,10298 -174379,CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1,0,0.34267592,7281 -174380,O=C(NCc1ccccc1)N1CCOc2ccccc21,0,0.18951939,14795 -174383,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2cc(C)cc(C)c2)s1,0,0.2041995,13764 -174397,CCOc1ccc(CCNC(=O)C(C)N2C(=O)CC(C)(C)Sc3ccccc32)cc1,0,0.28593323,9383 -174405,COc1ccc(OC)c(CCNC(=O)CN2C(=O)CCSc3ccccc32)c1,0,0.12582941,19545 -174410,Cc1cc(=O)[nH]c2c1cnn2C(C)c1ccccc1,0,0.30681992,8519 -174416,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1,0,0.19456516,14428 -174423,OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1,0,0.46311143,4208 -174444,C=CCc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1O,0,0.4457707,4568 -174446,CSc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1,0,0.36240253,6684 -174447,O=C(N/N=C/c1ccncc1)c1ccccn1,0,0.18545087,15097 -174458,COc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1,0,0.57001925,2488 -174459,O=C(O)CN1C(=O)c2ccc(C(=O)c3ccccc3)cc2C1=O,0,0.23804249,11701 -174481,COc1ccc(NC(=O)c2cccnn2)cc1,0,0.1739357,15921 -174500,Fc1cccc(C2NCc3ccccc3-n3cccc32)c1,0,0.6960857,1136 -174525,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,0,0.42264664,5095 -174541,CSc1ncc(C(=O)Nc2cccc(Cl)c2)c(C)n1,0,0.31373182,8247 -174576,Cc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.24682632,11211 -174589,O=C(Cc1cccs1)NCc1ccccc1Br,0,0.19677402,14270 -174617,CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1,0,0.5644256,2563 -174646,O=C(O)c1cc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)ccc1Cl,0,0.74745977,762 -174651,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.29924923,8834 -174660,COc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1,0,0.74838066,756 -174670,N#C/C(=C\c1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1,0,0.7455411,776 -174675,O=C(O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.36392227,6631 -174685,CC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,0,0.69878674,1110 -174688,COC(CNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F)OC,0,0.21971098,12785 -174691,CN(C)CCCNc1c2c(nc3ccccc13)CCC2,0,0.35651588,6858 -174711,CCCNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O,0,0.13152774,19132 -174728,CC(C(=O)O)n1nc(-c2ccccc2)c2ccccc21,0,0.2804857,9608 -174733,Cc1nc(CNS(=O)(=O)c2ccc(Br)cc2)cs1,0,0.12876263,19339 -174755,COc1cc(F)c(S(=O)(=O)N2CCOc3ccccc32)cc1OC,0,0.25623804,10746 -174760,CCOc1cc(C2NCc3ccccc3-n3cccc32)ccc1OC,0,0.72497296,934 -174775,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.22365525,12550 -174800,Cc1cc2oc(=O)c(CC(=O)O)c(C)c2c2occ(C(C)(C)C)c12,0,0.5547424,2683 -174831,CN1C(=O)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(C)C1=O,0,0.31941313,8054 -174839,O=c1oc2ccccc2n1Cc1ccccc1F,0,0.35925013,6787 -174840,N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1,0,0.3652918,6594 -174849,CCN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.36980298,6453 -174855,CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.25367063,10865 -174857,C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@@](CO)(CC(=O)[O-])O2,0,0.5135563,3333 -174868,C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12C[C@](CO)(CC(=O)[O-])CO2,0,0.45225224,4439 -174873,C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1,1,0.81439453,367 -174885,Cc1cc(C)c2c(c1)c1nnc(SCCN3CCCCC3)nc1n2C,0,0.5724576,2449 -174896,Cc1cc(N2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.41201723,5329 -174900,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.43197027,4859 -174922,CC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.29025364,9206 -174932,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.1183818,20150 -174938,NCCCNC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.1857577,15077 -174944,COc1cc2cc(C(=O)N/N=C/c3cccc(OC)c3OC)[nH]c2cc1OC,0,0.70496273,1069 -174947,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.10310875,21118 -174950,CCN1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.39199093,5848 -174951,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc([N+](=O)[O-])c(C)c1)NCC2,0,0.7283705,906 -174961,CCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,0,0.31644338,8170 -174968,COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)n2C,0,0.21400598,13132 -174969,CC(=O)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.1703624,16205 -174972,CCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.2765794,9807 -174994,CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.0796418,22424 -175002,CC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.17669508,15710 -175019,COc1cccc(OCc2nn3c(=O)c(-c4ccccc4)nnc3s2)c1,0,0.29113373,9170 -175043,S=c1nc2ccccc2c2nc(-c3ccccc3Cl)[nH]n12,0,0.75897694,678 -175083,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.1882725,14885 -175084,O=S(=O)(Nc1ccccn1)c1cc(Cl)ccc1Cl,0,0.31543607,8201 -175095,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1,0,0.25303125,10895 -175099,CC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.12345334,19734 -175107,C=CCOc1cccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1,0,0.67752415,1298 -175109,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O,1,0.6921191,1174 -175115,Cc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,0,0.61985254,1867 -175125,Cc1ccccc1NC(=O)CN1CCN(C)CC1,0,0.15362954,17511 -175131,Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1,1,0.7923883,476 -175132,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.13871317,18618 -175139,COc1ccc(/C=N/NC(=O)CC#N)cc1Oc1nc(Cl)ncc1F,0,0.6195689,1871 -175140,NC(=O)N/N=C1\c2ccccc2-c2c(C(N)=O)cccc21,0,0.3468989,7152 -175141,NC(N)=NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.16953467,16261 -175144,N#C/C(=C(/O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.72282255,948 -175149,O=c1[nH]c(O)c(C=Nc2cccc(F)c2)c(=O)[nH]1,0,0.28692582,9335 -175154,CC1=C(C(N)=O)C(c2ccc(Cl)c(Cl)c2)n2ncnc2N1,0,0.3825853,6084 -175171,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.1398101,18543 -175174,COc1ccccc1-c1cc(-c2ccc(O)cc2)nc(N)c1C#N,0,0.8915822,97 -175177,Cc1cc(N)ccc1NC(=O)CN1CCCC1,0,0.16072974,16972 -175188,Cc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1,0,0.29101953,9183 -175189,COc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1C,0,0.22590086,12408 -175201,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccn1,0,0.07037463,22751 -175207,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.18606858,15055 -175208,O=S(=O)(Nc1ccncc1)c1cc(Cl)ccc1Cl,0,0.29107076,9175 -175213,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(Cl)cc1,0,0.18325639,15252 -175215,Cc1cc(C)nc(Nc2ccc(Br)cc2C(=O)O)n1,0,0.12908363,19306 -175224,COC(=O)c1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1,0,0.15871802,17129 -175231,Clc1ccc(CCNCc2ccncc2)c(Cl)c1,0,0.36494526,6607 -175243,CC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.23899841,11642 -175256,O=C(Nc1ccc(Br)cn1)c1cccc(C(=O)Nc2ccc(Br)cn2)c1,0,0.54029405,2925 -175257,CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.34352604,7246 -175259,CCN1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1,0,0.22768095,12289 -175277,COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.19622035,14307 -175299,Clc1cccc2c3c([nH]c12)CCNC3,0,0.45102865,4461 -175308,COC(=O)Cc1c(C)nc(SCc2ccccc2)[nH]c1=O,0,0.1834996,15232 -175314,O=C(O)c1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.16483234,16662 -175318,Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)nc21,0,0.34580827,7181 -175350,COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1,0,0.4135447,5290 -175369,NC1=NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1,0,0.82550526,318 -175377,NC(=O)CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.11996048,20021 -175390,CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)ccc1OC,0,0.47703016,3939 -175413,CCCn1c2ccc(C)cc2c2n[nH]c(=S)nc21,0,0.55411357,2693 -175427,COc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.2589077,10605 -175441,COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1,0,0.31052795,8381 -175446,COc1ccccc1NC(=O)Nc1nnc(Cc2ccccc2F)s1,0,0.5038871,3476 -175454,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccccc1,0,0.31468824,8227 -175458,COc1cccc(CNCCc2ccc(F)cc2)c1,0,0.4414513,4648 -175466,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,0,0.24610168,11251 -175469,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.70953685,1031 -175474,CC(=O)Nc1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]c1=O,0,0.7456278,775 -175475,CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.1886957,14850 -175477,COc1ccc(-c2csc(Nc3ncccn3)n2)cc1C,0,0.6308291,1726 -175484,O=C1C2C3C=CC(C2C(=O)N1CCO)C1C(=O)N(CCO)C(=O)C31,0,0.22949074,12205 -175487,COc1ccc(CCNCc2ccccc2)cc1,0,0.3867653,5968 -175539,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)cc1Cl,0,0.18262057,15293 -175540,Cc1nn2cnnc2c(C)c1Cc1ccc(Cl)cc1,0,0.3055777,8576 -175549,CN(C)C(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.2502321,11040 -175554,O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.46639094,4142 -175555,O=C1c2ccccc2CN1C(CO)c1ccccc1,0,0.2306864,12134 -175575,NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O,0,0.20232426,13894 -175579,NNC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,0,0.21903427,12823 -175587,CC(=O)N(Cc1ccc(Cl)cc1)c1cnccn1,0,0.18795025,14908 -175600,O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1,1,0.32066658,8009 -175610,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1776561,15647 -175622,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.26895556,10127 -175641,NC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1,0,0.31735066,8137 -175655,CSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.32957473,7701 -175656,Cc1cc(NC(=O)c2ccc(F)cc2)n(C)n1,0,0.19225237,14584 -175676,COc1ccc(CCN2Cc3c(N)cccc3C2=O)cc1OC,0,0.41373077,5288 -175687,O=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1,0,0.30800635,8485 -175694,O=C(Nc1nccs1)c1cccnc1Cl,0,0.2207116,12729 -175701,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccc(Cl)cc2)cc1,0,0.41735515,5218 -175708,O=C(O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F,0,0.36891192,6480 -175724,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCOCC3)nc2n1,0,0.5261163,3142 -175728,Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C,0,0.5547177,2685 -175731,On1c(-c2ccccc2)nc2ncccc21,0,0.32610828,7804 -175737,COc1ccc2[n-]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,0,0.65448934,1484 -175743,CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O,0,0.16130655,16930 -175760,CN1CCN(C(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)CC1,0,0.21533825,13052 -175762,COc1ccccc1NC(=O)c1c[nH]c2ccccc12,0,0.43356854,4829 -175772,O=C(O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.27544257,9849 -175782,CC1COc2ccccc2N1C(=O)c1ccccc1Cl,0,0.3748259,6316 -175787,CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.40976903,5385 -175799,Clc1c2c(nc3ccccc13)CCC2,0,0.46001938,4267 -175817,Cc1cccc(Cn2c(-c3ccc[nH]c3=O)nc3ccccc32)c1,0,0.65968436,1439 -175847,O=C(NCc1ccccc1)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.2920296,9122 -175848,CN(C)c1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N,0,0.72032934,962 -175867,C#CCn1ccc(O)c(Cc2ccccc2)c1=O,0,0.30855992,8470 -175913,CC(=O)c1cnc(Oc2cc(Cl)ccc2Cl)nc1C,0,0.50685763,3429 -175924,COC(=O)CC(NC(=S)NC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.27442685,9895 -175930,Clc1ccc(Cn2ccc3ccccc32)cn1,0,0.38221514,6093 -175934,COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.54454273,2858 -175949,Cc1nn2c(-c3ccccc3)ccnc2c1Br,0,0.37622806,6265 -175971,Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O,0,0.6498423,1523 -175978,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.14644197,18049 -175980,Cc1ccccc1CN1CCN(c2nc3ccccc3s2)CC1,0,0.5404631,2922 -175982,CC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.23900208,11639 -175985,COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1,1,0.26453987,10348 -175996,Cc1cc(C)c(S(=O)(=O)c2ccccc2Cl)c(=O)[nH]1,0,0.33569732,7500 -176002,O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S1,0,0.7506354,740 -176003,O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CC(F)(F)F,0,0.631771,1710 -176012,CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.45603168,4357 -176035,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1,0,0.45378453,4405 -176039,CC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)nc1C,0,0.54455656,2857 -176071,Cc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1Br,0,0.23471108,11892 -176075,COC(=O)CC(NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCO2,0,0.12627436,19516 -176086,COC(OC)C1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.40976968,5384 -176088,CCOC(=O)CSc1nnc(NC(=O)CN2CCN(C=O)CC2)s1,0,0.16055495,16982 -176102,c1ccc(CN2CCc3nc4ccccc4cc3C2)cc1,0,0.6703355,1359 -176109,CCOc1ccc(NCCC(O)c2ccc(F)cc2)cc1,0,0.51188505,3356 -176123,CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.17070524,16187 -176124,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1,0,0.1661758,16546 -176125,COc1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.22621825,12376 -176143,Cc1cc(C)c(S(=O)(=O)c2cccc(C)c2C)c(=O)[nH]1,0,0.31864944,8085 -176160,COC(=O)c1c(C(=O)OC)c(-c2cccc(F)c2)n2c1CS(=O)(=O)C2,0,0.18702619,14977 -176166,COc1cccc(CN2C(=O)C(C)N(C(=O)c3ccccc3)c3ccccc32)c1,0,0.43705145,4743 -176184,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O,0,0.32090575,7999 -176187,O=[N+]([O-])c1ccccc1CCc1cnc(Cl)s1,0,0.3956856,5766 -176200,Cc1ccc(C(O)CCc2ccc(N)cc2)cc1,0,0.4816828,3845 -176207,COc1ccc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1,0,0.3154914,8199 -176215,Cc1ccc(-c2ccnc3c(Br)c(C)nn23)cc1,0,0.41544995,5256 -176229,COC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.42579368,5012 -176231,O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1F,0,0.2648693,10328 -176258,O=C(CNCc1ccccc1)Nc1ccc(Cl)cc1,1,0.34739247,7136 -176272,COc1cc(OC)nc(Oc2cc(C=O)ccc2OC)n1,0,0.70294297,1080 -176277,CC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1,0,0.12713896,19455 -176285,COc1ccccc1CNCC(O)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.8117815,376 -176290,Cn1c(CO)cnc1SCC(=O)c1ccc(F)cc1,0,0.23985371,11586 -176301,COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1,0,0.68732476,1224 -176310,OC(CN1CCN(c2ccccc2)CC1)c1ccccc1,0,0.39306822,5825 -176316,Cc1cc(C)c(S(=O)(=O)c2cccc(Br)c2C)c(=O)[nH]1,0,0.38462296,6031 -176318,OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.47796708,3925 -176369,CCC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.28940946,9246 -176375,Cc1nnsc1S(=O)c1ccc(F)cc1,0,0.2353968,11855 -176385,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1,0,0.32543805,7818 -176386,CNC(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1,0,0.3336889,7570 -176402,CCOC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1,0,0.2132116,13175 -176424,COCC(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.2079065,13529 -176428,O=C(Cn1ccnc1)c1ccc(Cl)cc1,0,0.28211722,9537 -176432,Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1,0,0.62158257,1838 -176440,Clc1ccc2[nH]c3c(c2c1)CNCC3,0,0.46773237,4115 -176447,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.71160835,1009 -176456,COc1ccc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c(OC)c1,0,0.7541509,713 -176461,Nc1nc2c(nc(N3CCCCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.39989528,5657 -176474,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1C,0,0.20735513,13580 -176480,COc1ccc(C(=O)Nc2cc(C)nn2-c2cccc(F)c2)cc1,0,0.37422767,6329 -176483,CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.45617124,4353 -176498,COc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1,0,0.32112697,7988 -176539,NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.83839065,271 -176547,Nc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.26164404,10477 -176548,COc1cc2c(cc1OC)-c1cc(Nc3ccc(F)cc3)nc(=O)n1CC2,0,0.60877776,2008 -176564,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccccn2)cc1,0,0.16834033,16358 -176568,CC(C)C(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.45378742,4404 -176605,O=C(c1cccc(Cl)c1)N1CCN(CCCc2ccccc2)CC1,0,0.3572947,6835 -176613,COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)c(C)c2c1,0,0.16841574,16350 -176616,Cc1ccc2c(=O)c(CN3CCCCCC3)c(C)[nH]c2c1C,0,0.4338598,4823 -176646,O=C1Nc2ccc(Br)cc2C(c2ccc(Cl)cc2)=NC1O,0,0.7635816,639 -176650,O=C([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.48864654,3731 -176661,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1OC,0,0.23296005,11987 -176669,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(Br)cc1C(=O)O,0,0.40322548,5563 -176679,COc1ccc(N(C)C(=O)Cn2c(=O)oc3ccccc32)c(OC)c1,0,0.19102028,14677 -176684,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(Cl)cc1,0,0.37100202,6421 -176690,COCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.22018203,12763 -176691,CC(C)CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.5466865,2827 -176705,CCOc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1,0,0.32071266,8007 -176714,CC1Cc2ccccc2N1C(=O)CN1CCCCC1,0,0.16429046,16702 -176720,CCOc1cc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)cc(OCC)c1OCC,0,0.36972743,6456 -176721,CCOC(=O)CC(NS(=O)(=O)c1ccc2[nH]c(=O)sc2c1)c1ccc(C)cc1,0,0.40156662,5610 -176727,Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C,0,0.7882898,493 -176733,Cc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.21021101,13356 -176739,Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1,0,0.26489925,10327 -176745,COc1ccc(C(=O)N2CCN(CCc3ccccn3)CC2)cc1,0,0.15263289,17595 -176762,CCOC(=O)Cn1nc(C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,1,0.2480913,11155 -176770,CC(C)Oc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.13410757,18952 -176783,Cc1cc(C)cc(OCC(=O)NC(C)c2ccccc2)c1,0,0.2342986,11915 -176790,Cc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.46284243,4211 -176797,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21,0,0.7251387,933 -176803,CCOc1ccccc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2,0,0.52849466,3106 -176841,COc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1C,0,0.7621874,652 -176850,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.46778652,4114 -176853,CCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.22058947,12738 -176859,O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Cl)cc2)c2ccccc21,0,0.5748682,2420 -176861,CCCCC(CC)C(=O)Nc1cc(=O)[nH]c2nc3ccccc3n12,0,0.16297106,16808 -176879,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c12)OC(C)(C)CC3,0,0.1787692,15579 -176915,Cc1ccc([N+](=O)[O-])cc1N=C1C(=O)Nc2ccccc21,0,0.53129774,3066 -176965,CSCC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.23733497,11740 -177010,O=c1c2c(-c3cccc([N+](=O)[O-])c3)ccnc2[nH]n1-c1ccccc1,0,0.45046723,4469 -177012,CCOc1ccc(N(CC)C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.28429437,9454 -177030,O=C(COc1ccc(Cl)cc1)NCCc1cnc[nH]1,0,0.13931338,18570 -177044,Cc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.1502886,17771 -177052,CCOC(=O)c1ccccc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.3649201,6608 -177073,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,0,0.11265727,20543 -177083,COC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.7977306,446 -177097,CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F,0,0.17463864,15866 -177101,CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.35911804,6793 -177102,C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.14422414,18232 -177111,CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=S,1,0.55202067,2740 -177112,CCN(CC)C(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.23614348,11811 -177137,CCOc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.54048574,2921 -177143,CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O,0,0.59779805,2140 -177152,CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O,0,0.41498646,5266 -177160,CCCn1cnc2cc(NCc3ccccc3O)ccc21,0,0.5780193,2386 -177177,Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.18952522,14793 -177194,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)c1ccncc1,0,0.057169538,23060 -177214,O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccccc1,1,0.894631,91 -177220,CCCCN(CC)CCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.2570735,10692 -177221,CCCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.34481347,7203 -177229,CCc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.67376614,1339 -177245,COc1cc2c(cc1OC)C(C)N(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC2,0,0.19518128,14376 -177260,Cn1c(=N)n(CC(=O)c2ccc(F)cc2)c2ccccc21,0,0.4578862,4312 -177271,COc1ccccc1/C=C1/C(=O)ON=C1C,0,0.55691653,2658 -177275,CCCCC(NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O,1,0.29892135,8851 -177279,CCOCCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.47939986,3897 -177290,COCCN1Cc2cccc(C(=O)NCCc3ccccc3)c2C1=O,0,0.1566005,17290 -177323,Cc1c(C(=O)CN2CCCC(C)(C)C2)c2ccccc2n1C,0,0.27856597,9714 -177325,COc1cccc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c1,0,0.20226248,13904 -177336,COC(=O)C(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.27118146,10025 -177341,COc1cc(NC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)cc(OC)c1,0,0.18970221,14771 -177355,CN1C(=O)N(C)c2cccc3cccc1c23,0,0.350719,7024 -177369,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Br)c1,0,0.46175608,4234 -177370,CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.6290635,1743 -177383,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)N2,0,0.20564999,13686 -177388,CC1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0,0.37014538,6446 -177389,O=C(O)c1cc(-c2ccc3ccccc3n2)nc2ccccc12,0,0.7600671,668 -177391,CCOCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1,0,0.6122193,1953 -177393,CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(Br)cc3)ccc21,0,0.29717982,8918 -177397,CN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(C)(C)CC2=O,0,0.27422893,9907 -177429,NNC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.6429587,1589 -177460,CC(O)c1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C(C)O)c3)c2)c1,0,0.70616806,1058 -177479,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2cccnc2)cc1,0,0.32370478,7875 -177499,N#CC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.285734,9392 -177523,CC(C)C[C@@H](CO)N1CCN(CC(C)C)CCC1=O,0,0.20083508,13990 -177530,N#Cc1cccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)c1,0,0.25981343,10557 -177559,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.15699393,17254 -177567,CCCN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.17637768,15743 -177576,O=C1/C(=C\c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1,0,0.81507,360 -177577,CCOc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.23517556,11871 -177594,CCOc1ccccc1/C=N/Nc1ccnc(=O)[nH]1,0,0.50011015,3546 -177595,Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12,0,0.4002593,5644 -177606,COc1ccc2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2c1,0,0.7930696,472 -177610,CSc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1,0,0.4398798,4688 -177634,CC(=O)c1ccc2oc3ccccc3c(=O)c2c1,0,0.3923584,5836 -177640,COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC,0,0.44091412,4661 -177643,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.2591373,10596 -177655,CCN(CC)/C(=N\S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.16822864,16374 -177664,NS(=O)(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.15168753,17673 -177666,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3F)ccc21,0,0.2600482,10545 -177669,CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.25800508,10648 -177686,COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1OC,0,0.2611961,10492 -177694,COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.23228887,12027 -177698,CCOCCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.59615105,2156 -177713,CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CCCC2=O,0,0.40587652,5490 -177718,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2Cl)N1,0,0.4815378,3848 -177726,O=C(NCCCN1CCCC1)Nc1ccc(F)cc1,0,0.13825357,18654 -177731,CC(C)N1C(=O)c2ccccc2C1C(=O)NCCc1ccccc1,0,0.2973419,8905 -177745,O=C(NCc1ccccc1)c1nccnc1CO,0,0.13429691,18935 -177785,COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1O,1,0.91934514,44 -177789,CCOC(CNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)OCC,0,0.5062879,3438 -177807,Cc1ccc(-c2cnc3ccccc3n2)cc1C,1,0.5990886,2124 -177817,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1Cl,0,0.6505947,1518 -177818,COc1ccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc2c1,0,0.34902507,7072 -177825,CN(C)CCCOC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.36065605,6728 -177850,CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,0,0.19003423,14748 -177861,CCN(CC)CCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.109195545,20774 -177886,CCCN(CCC)CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.35397115,6930 -177887,CCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.17968799,15499 -177890,CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.48017526,3876 -177892,COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c(OC)c1,0,0.38919273,5906 -177931,O=C(O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O,0,0.33454555,7540 -177932,Cc1ccc(C(=O)OC(C)CN2C(C)CCCC2C)cc1,0,0.27486408,9875 -177965,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cccs1,0,0.15270294,17591 -177968,CCn1c(=O)c2cc(C(=O)NCCOC)sc2c2ccccc21,0,0.48078853,3861 -177983,COCCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.5718747,2454 -177990,Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1,0,0.26602504,10274 -177992,CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1Br,0,0.28829992,9292 -178013,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2,0,0.042900383,23227 -178023,CCN(CC)Cc1c(C(=O)N/N=C(\C)c2ccncc2)nnn1-c1nonc1N,0,0.17601602,15778 -178026,CCN(CC)CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.61475873,1921 -178034,Cc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1C,0,0.24104409,11517 -178036,CC(=O)Nc1ccc(OCC(O)Cn2cncn2)cc1,0,0.15302767,17566 -178044,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1,0,0.470346,4064 -178052,CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.34643936,7167 -178060,COc1ccccc1C(=O)c1nc2ccccc2n1C,0,0.50544494,3450 -178070,COC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.14845383,17899 -178093,CCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.34424704,7222 -178097,CC(=O)Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,1,0.66768247,1380 -178109,Cc1cc(S(=O)(=O)c2cc3ccc(O)c(C)c3oc2=O)ccc1F,1,0.7567,692 -178118,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c(OC)c1,0,0.20615284,13651 -178130,CCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC,0,0.5566419,2660 -178133,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)C1,0,0.29663372,8936 -178137,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C)cc3C)cc2C1=O,0,0.311587,8334 -178146,CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.55155814,2749 -178148,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1,0,0.46161368,4239 -178149,OCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.517252,3275 -178152,CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O,0,0.3121656,8314 -178157,CC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)=O)cc2)cc1,0,0.50213957,3515 -178190,COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2OC)S(=O)(=O)c2ccccc2)cc1,0,0.31040812,8389 -178204,COCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.4565869,4341 -178219,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1,0,0.21782988,12921 -178223,COc1ccc(N2CCN(CC(O)COc3cc(C)ccc3C)CC2)cc1,0,0.46072367,4253 -178232,Cc1nc2ccccc2c(=O)n1NC(=O)c1c(F)cccc1F,0,0.14952771,17825 -178234,Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.50753105,3422 -178252,COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1,1,0.7408015,810 -178261,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.06021746,22992 -178359,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N(C)C)cc1,0,0.27195755,10003 -178370,COc1ccc2nc3oc(C(=O)NCCCOC(C)C)cc3cc2c1,0,0.42533734,5024 -178392,CC(=O)c1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1,0,0.39811644,5704 -178419,O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1,0,0.19311057,14527 -178422,O=[N+]([O-])c1c(Nc2ccc(Br)cc2)ccc2nonc12,0,0.53172815,3058 -178426,CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.64849836,1535 -178435,COc1ccccc1C(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.31990218,8040 -178463,COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.6980972,1117 -178478,CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.21879417,12840 -178491,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN(C)C)ccc2c1=O,0,0.20244464,13884 -178493,COc1ccccc1OCCCCN1CCC(C)CC1,0,0.32852036,7733 -178505,COCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3,0,0.3414973,7309 -178526,Cc1nc(C)c(C(=O)Nc2cccc(F)c2)s1,0,0.26407441,10366 -178528,COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1,0,0.56444496,2562 -178537,Cc1cccc(C)c1OCCCN1CCOCC1,0,0.18155034,15355 -178550,CCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.48945925,3721 -178564,COC(=O)Cn1c2ccc(C)cc2c2nc3ccccc3nc21,0,0.8059273,401 -178581,CCOc1cc2c(cc1OCC)-n1cccc1C(c1cccc([N+](=O)[O-])c1)NC2,0,0.6849442,1235 -178601,Cc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1,0,0.46134773,4246 -178615,COCC(=O)Nc1c(C(=O)N2CCCC2)oc2ccccc12,0,0.09826901,21436 -178620,COc1ccccc1NC(=O)c1ccccc1Nc1ccccc1,0,0.56087,2605 -178621,O=C(Nc1ccncc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3037888,8639 -178641,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC(C)C)cc21,0,0.321718,7965 -178645,CCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccc(Cl)cc1,0,0.69663966,1130 -178660,COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.20951319,13415 -178664,O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.22004372,12769 -178676,CCN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)NC)c(S(=O)(=O)NC)c1,0,0.13028792,19230 -178680,COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O,0,0.43929777,4702 -178692,Cc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.13588418,18815 -178705,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.31171268,8330 -178715,CN(C)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1,0,0.19629502,14300 -178716,CCN(CC)CCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.102664076,21144 -178775,COc1ccc(C(O)(C(C)C)C(CN2CCOCC2)c2ccc(Cl)cc2)cc1,0,0.6759264,1317 -178797,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,0,0.32889593,7720 -178798,CCOc1ccccc1Nc1ccc(C(=O)O)cc1N,0,0.23664594,11778 -178815,CCCCC(O)(c1ccc(F)cc1)C(CN1CCOCC1)c1ccc(Cl)cc1,1,0.69485384,1149 -178833,CCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1OC,0,0.1162826,20309 -178846,CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.1980441,14173 -178874,Oc1ccc(N2Cc3ccccc3C2)cc1,0,0.48864672,3730 -178892,COc1cc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.29991755,8793 -178893,COc1ccc(-c2nnc3cccc(Cl)n23)c(OC)c1,0,0.3055883,8575 -178905,CN1C(=O)C2(OCC(C)([N+](=O)[O-])CO2)c2ccccc21,0,0.21660282,12994 -178916,Cc1ccccc1-c1nnn(Cc2ccc(F)cc2Cl)n1,0,0.48279563,3825 -178924,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c(C(=O)O)c1OC,1,0.6501911,1521 -178945,CCCCNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.13365677,18986 -178946,Cc1ccc(CCN2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.12666643,19493 -178950,Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1,0,0.111595586,20604 -178951,CCOc1ccc(CNC(=O)Nc2ccccc2)cc1,0,0.36232483,6686 -178957,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c(OC)c1,0,0.24987778,11058 -178959,COc1ccc(CNc2cc(C)ccn2)cc1,0,0.31573245,8188 -178981,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.18110983,15395 -178999,C=C(C)CN(CC)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.25751835,10671 -179000,CCOC(=O)C1CCN(Cc2nnc(-c3ccccc3C)o2)CC1,0,0.093782,21713 -179015,CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.88596535,106 -179016,CCCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.14574182,18109 -179020,Cc1ccc(C)c(Nc2nc3ccc(C)cc3n3cnnc23)c1,0,0.58361363,2310 -179029,Cc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1,0,0.12684265,19476 -179036,Cc1c(C(=O)NN)nn(-c2ccc(F)cc2)c(=O)c1C#N,0,0.38872775,5916 -179040,NC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.23486549,11882 -179046,COc1ccc(-n2ccc3ccccc32)cc1,0,0.48451278,3805 -179061,O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1F,0,0.26851374,10140 -179075,COc1cc(C(CC(=O)Nc2ccc(Cl)cn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.5027668,3502 -179084,Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.32529026,7821 -179124,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(C)cc2)cc1,0,0.23269969,12008 -179140,COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1,0,0.3849762,6018 -179150,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccccc2C)c1=O,0,0.5011245,3539 -179158,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(C)=O)CC2,0,0.25473464,10813 -179160,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc(Cl)c2)cc1,0,0.26606724,10273 -179184,COc1ccc(C2=NOC(C(=O)NCc3cccnc3)C2)cc1,0,0.57144386,2462 -179185,CC(=O)c1ccc(NC(=O)c2cc(C)no2)cc1,0,0.16309987,16791 -179193,O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O,0,0.13392618,18969 -179200,CCOCCCNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.13365677,18987 -179222,CCc1ccccc1NC(=O)c1cc(C)no1,0,0.18112823,15393 -179230,COc1cccc(N2C(=O)c3cccnc3C2O)c1,0,0.39094684,5869 -179233,COc1ccccc1NC(=O)CC(=O)Nc1ccccc1OC,0,0.16789323,16395 -179237,Cc1cc(N(C)Cc2ccccc2)nc2cc(O)ccc12,0,0.6349604,1661 -179238,CCC(C(=O)OC)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.118854284,20118 -179240,COC(=O)c1ccccc1NC(=O)c1cc(C)no1,0,0.15912947,17096 -179250,Cc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl,0,0.25037494,11035 -179276,Cc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.10761282,20875 -179291,Cc1ccc(OCCNC(=O)c2ccccc2F)cc1,0,0.2969462,8928 -179335,CCOC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.28312722,9502 -179347,Cc1cc(C)n2nc(SCc3ccccc3F)nc2n1,0,0.19781053,14192 -179373,Cc1c(OC(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.5387661,2943 -179374,Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)O)cc1,0,0.0908379,21877 -179376,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1OC,0,0.19121867,14661 -179377,COc1cccc(OC)c1OCC(O)CN1CCN(c2ccc(F)cc2)CC1,0,0.43567976,4777 -179380,COC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1,0,0.68054354,1270 -179400,COc1ccc(NC(=O)c2cnc(SC)nc2C)c(OC)c1,0,0.29426393,9044 -179405,CCOC(=O)CNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.20923087,13434 -179409,CCN(CC)CCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.20724615,13588 -179410,CC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.14663172,18039 -179429,Cc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1,1,0.5510678,2754 -179434,COc1ccc(OCCNC(=O)c2ccccc2Cl)cc1,0,0.314137,8240 -179435,Fc1ccc(-c2nnn(Cc3ccc(F)cc3Cl)n2)cc1,0,0.45418122,4394 -179439,CC(C)CNS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.1891176,14820 -179441,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,0,0.59949887,2120 -179447,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccccc1C(F)(F)F,0,0.3201067,8030 -179455,COC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1,0,0.19517781,14377 -179459,O=C(C[n+]1cccc(Br)c1)c1ccccc1,0,0.21045098,13344 -179460,C[n+]1ccccc1/C=C/c1cc(Br)ccc1O,0,0.6901034,1193 -179463,CCc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)cc1,0,0.52777964,3125 -179476,CCC(C)NC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.08580768,22146 -179528,O=C(Nc1ccncc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.22960587,12198 -179572,N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O,0,0.76183474,656 -179588,CC1=C2[C@@H]3OC(=O)[C@H](C)C3CC[C@@]2(C)C=CC1=O,0,0.46863198,4095 -179589,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC(C)C)cc21,0,0.30524442,8587 -179601,CCOC(=O)N1CCN(C(=O)CSc2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1,0,0.09050749,21898 -179610,C=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.69043326,1191 -179632,COc1ccc(CCNC(=O)CC(Cc2ccc(C)cc2)C(=O)O)cc1OC,0,0.05909887,23017 -179672,CCCCSCCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.17542619,15816 -179684,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.24369211,11379 -179699,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1,0,0.24043235,11550 -179718,CCCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2C,0,0.20021321,14036 -179735,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1,0,0.2311491,12097 -179740,CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.20058854,14009 -179742,CCn1c(C(=O)O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21,0,0.3597844,6766 -179745,O=S1(=O)c2ccccc2Nc2ccccc21,0,0.33933392,7382 -179746,CC1CCCN(C2(O)C(=O)Nc3ccc(Br)cc32)C1,0,0.21280728,13200 -179758,CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1ccccc1C,0,0.36510962,6603 -179766,Nc1cc(N2CCCCCC2)c2nonc2c1[N+](=O)[O-],0,0.56449515,2561 -179823,CCC(C)NC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.20547801,13696 -179834,CC1(C(=O)Nc2nc3ccccc3s2)CC1(Br)Br,0,0.3153811,8204 -179835,CCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.2860856,9372 -179837,O=c1c2ccccc2ncn1/N=C/c1ccccc1,0,0.54461145,2856 -179888,CC(=O)n1cc(/C=N/NC(=O)c2cccc(O)c2)c2ccccc21,0,0.36356676,6648 -179895,CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.3229267,7913 -179896,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1,0,0.3430994,7262 -179910,c1cc2c(cc1CN1CCNCC1)OCO2,0,0.18793945,14910 -179915,CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.10992794,20722 -179935,CCN(c1ccc(OC)cc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.21940817,12803 -179961,CCCN(CCC)C(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1,0,0.6665705,1388 -179981,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.5801586,2353 -179989,CN(/N=C/c1ccncc1)C1=NCCN1,0,0.2080784,13517 -179994,CCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(N)c1,1,0.66104436,1429 -180006,COC(=O)c1ccc(OC)c(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1,0,0.20861174,13476 -180017,Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1,0,0.46636418,4144 -180019,O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1,0,0.14464088,18198 -180034,CCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.20511384,13716 -180042,COc1ccc(C(=O)CCc2ccccc2)cc1,0,0.50381404,3479 -180049,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.37118307,6419 -180057,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(C)cc2)c(C)c1,0,0.25803432,10644 -180058,CSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.071948364,22701 -180065,Cc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(C)c1,0,0.4903749,3699 -180068,CCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.24396126,11353 -180098,CC(C)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.31240755,8296 -180100,CC(=O)c1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1,0,0.16285813,16817 -180103,Cc1ccc(OC(=O)COc2ccccc2C)cc1,0,0.3650509,6604 -180126,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12,0,0.12770222,19412 -180138,Cc1ccc(CN2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.4068238,5472 -180139,CSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,0,0.2850739,9418 -180146,Cc1ccc(C)c(Nc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.8206633,341 -180161,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1,0,0.24537814,11297 -180164,COc1ccc(OC)c(S(=O)(=O)NC2CCCCNC2=O)c1,0,0.14502542,18173 -180171,O=C(c1ccc(Cl)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.3270948,7777 -180173,O=[N+]([O-])c1cccnc1Sc1ccc(Cl)cc1,0,0.41693124,5224 -180175,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.3913167,5865 -180192,CC1CN(C(=O)COC(=O)c2ccccc2O)CC(C)O1,0,0.09227409,21792 -180200,COc1ccc2cc(-c3ccn[nH]3)ccc2c1,0,0.4930211,3657 -180204,O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccn1)Cc1ccccn1,0,0.18872988,14847 -180217,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl,0,0.16840862,16351 -180260,C/C=C(\C)C(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.2813325,9564 -180275,COc1cc(C)c(COc2ncnc3ccccc23)cc1OC,0,0.5742278,2429 -180276,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1F,0,0.17737184,15671 -180278,Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O,0,0.23968539,11598 -180290,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Br)cc1,0,0.17348918,15952 -180294,COc1ccc(CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cc1OC,0,0.07841591,22482 -180302,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1,0,0.16492781,16656 -180329,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.26726192,10209 -180336,COc1cc(C(C)=O)ccc1Oc1ncccn1,0,0.19465196,14420 -180345,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F,0,0.29565167,8986 -180358,O=C(Nc1ccccc1NC(=O)c1c(F)cccc1F)c1c(F)cccc1F,0,0.64369273,1583 -180370,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24783151,11170 -180379,NC(=O)C1c2ccccc2Oc2ccccc21,0,0.2806671,9594 -180409,COc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c1O,0,0.7008748,1095 -180424,Cc1ccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)s1,0,0.2587903,10609 -180435,Cc1ccccc1CN(C)C(C)C(=O)NCc1ccccc1,0,0.19482727,14401 -180443,COc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.41526052,5259 -180444,O=c1o[nH]c(-c2ccccc2)c1N=Nc1c(F)cccc1Cl,0,0.6049697,2054 -180508,N#CCCN1CCCN(CCC#N)CCN(CCC#N)CCCN(CCC#N)CC1,0,0.22685613,12341 -180538,CCNC(=S)NNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.28872886,9267 -180555,COc1ccc(OC)c(C(=O)CCCC(=O)c2cc(OC)ccc2OC)c1,0,0.33360794,7572 -180590,Cc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1,0,0.7086091,1038 -180592,Cc1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1,0,0.62439543,1800 -180599,Cn1ccsc1=NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.22022322,12757 -180605,O=C(CNC(=O)c1ccco1)Nc1ccc(OC(F)F)cc1,0,0.12276657,19794 -180613,O=C(Nc1ccc(Cl)cc1)c1ccc2ncsc2c1,0,0.5227529,3193 -180622,CCOc1ccc(CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.18953659,14790 -180631,O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1ccccn1,0,0.15148363,17687 -180643,CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.5972615,2146 -180647,O=C(NCc1ccccc1)c1cccnc1Sc1ccccc1,0,0.18361956,15222 -180661,O=C(NCC1CC1)Nc1cccc(Cl)c1,0,0.20981315,13385 -180681,O=C(NCC1CC1)Nc1ccccc1F,0,0.137076,18739 -180710,CSc1ccc(CN(C)CC(=O)NCCc2ccccc2)cc1,0,0.15278564,17588 -180714,O=C1c2ccccc2C(=O)N1C(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.35942596,6780 -180715,Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C,0,0.12063041,19977 -180718,O=S(=O)(CCN1CCOCC1)c1ccc(OC(F)(F)F)cc1,0,0.44688654,4539 -180722,Nc1ccccc1C(=O)NCCCN1CCOCC1,0,0.16629963,16536 -180739,CCc1ccc(C(=O)Nc2ccc3nc(C)ccc3c2)cc1,0,0.6308881,1724 -180752,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C)C1=O,0,0.14702007,18008 -180753,COc1ccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.239443,11613 -180767,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2)c1Cl,0,0.40452823,5530 -180779,CNS(=O)(=O)c1cc(NC(=O)c2cccc3cccnc23)ccc1C,0,0.4348208,4796 -180795,COc1ccccc1N1CCN(C(=O)c2cccs2)CC1,0,0.23074947,12128 -180797,COc1ccc(CC(=O)NCC(=O)Nc2ccccc2Br)cc1,0,0.19357036,14503 -180798,CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.17935984,15525 -180801,Nc1cc(Cl)ccc1Nc1ccncc1,0,0.28455862,9438 -180811,CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O,0,0.3780262,6219 -180824,O=C(c1cnc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.24151884,11487 -180826,CC1CCCN(c2ccc3nncn3n2)C1,0,0.19724958,14225 -180827,CC(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,1,0.25432152,10832 -180833,CC(C)(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.29289082,9088 -180838,COc1cc2c(cc1OC)CN(S(=O)(=O)/C=C/c1ccccc1)CC2,0,0.66801673,1378 -180845,O=C(O)CSCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.13731773,18720 -180857,CCCc1cnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1,0,0.18829267,14882 -180860,Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1C,0,0.25115964,10995 -180865,COc1ccc(-c2csc(NC(=O)Cc3ccccc3F)n2)c(OC)c1,0,0.67568034,1320 -180869,N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1,0,0.12527433,19593 -180874,COc1ccc(N2C(=O)CC(c3ccc([N+](=O)[O-])cc3)C2=O)cc1,0,0.28952375,9238 -180880,C=CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.21875466,12843 -180900,CCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1,0,0.087105244,22085 -180902,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1,0,0.33401293,7558 -180924,COc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.118144654,20170 -180955,O=C(Cc1ccccc1)NCC(=O)Nc1ccccc1Br,0,0.18650962,15027 -180975,O=C(O)CC(CC(=O)NCC(O)c1ccccc1)c1ccccc1,0,0.10818748,20838 -180982,CSc1ccccc1NC(=O)CN(C)C(=O)CCc1c[nH]c2ccccc12,0,0.15970725,17050 -180984,Cc1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n1,0,0.5322242,3047 -180989,CN1C2CCC1CC(NC(=O)c1cccc(C(F)(F)F)c1)C2,0,0.16474272,16667 -180997,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.40969563,5387 -181004,CCCCc1ccc(NC(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)c(C)c1,0,0.70961314,1029 -181007,CCOC(=O)c1csc(NC(=O)CN2CCOCC2)n1,0,0.15675779,17271 -181025,CC(=O)c1cccn1S(=O)(=O)c1ccccc1,0,0.22390947,12527 -181029,COC(=O)c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1,0,0.33897156,7395 -181033,COC(=O)c1ccc(CO/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.491108,3688 -181042,COc1ccc(C(=O)c2c(N)sc3c2CCN(C)C3)cc1,0,0.6268026,1766 -181047,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,0,0.45552018,4371 -181060,Cc1ccc2oc(=O)n(Cc3ccc(F)cc3)c2c1,0,0.526714,3138 -181061,COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1,0,0.16332865,16771 -181064,CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.18837792,14875 -181065,O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccnc1,0,0.36844122,6492 -181090,Cc1cc(NC(=O)Nc2cc(F)ccc2C)n(C)n1,0,0.19895187,14122 -181095,CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1,0,0.17609376,15770 -181139,COc1ccc(CNC(=O)C(C)NCc2ccccc2Cl)cc1,0,0.31024393,8397 -181140,O=C(O)c1ccccc1OCC1CCCO1,0,0.09950448,21359 -181147,Cc1ccc(NC2=NCCCS2)cc1Cl,0,0.32372478,7872 -181170,O=C(c1ccccc1)c1c[nH]c2ccccc12,0,0.3651674,6601 -181172,Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.2604351,10527 -181185,O=C(O)CC(CC(=O)N1CCOCC1)c1ccccc1,0,0.045160454,23199 -181203,NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.14897019,17866 -181210,COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cc(C)cc(C)c1)CC2,1,0.55530596,2681 -181215,Cc1nn(-c2ccccc2)c2nc(N)c(C(N)=O)cc12,0,0.3775453,6233 -181241,CCOC(=O)C/C(=N\Nc1ncnc2ccccc12)c1ccccc1,0,0.3655532,6582 -181259,CSc1ncccc1C(=O)Nc1nccs1,0,0.18999256,14753 -181266,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.1442367,18231 -181268,COc1ccc(C2N=C(c3ccccc3)NO2)cc1OC,0,0.33112046,7657 -181269,C=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O,0,0.5468896,2818 -181292,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1,0,0.34395847,7232 -181315,COc1cccc(CC(=O)Nc2cccc3ccccc23)c1,0,0.32855743,7731 -181316,COc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1OC,0,0.31533957,8206 -181320,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,0,0.43232375,4854 -181353,Cc1nn(CCO)c2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.53223974,3046 -181357,Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(C)c1,0,0.12571774,19556 -181358,COc1ccc(NC(=O)CN(C)C(=O)CCc2c[nH]c3ccccc23)cc1,0,0.14932933,17840 -181365,COc1cc(C(=O)OCc2cc(=O)c(O)co2)ccc1OC(F)F,0,0.21475045,13082 -181382,CC(C)(C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.22043882,12747 -181418,COc1ccccc1CNC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.15175238,17668 -181420,Cc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1C,0,0.22262508,12610 -181437,CN(Cc1ccc(F)cc1)C(=O)c1cccc(OCc2ccccc2)c1,0,0.62828195,1752 -181439,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(OC(F)F)cc1,0,0.18046933,15436 -181448,O=C(NCc1ccccc1F)c1ccncc1,0,0.09484827,21649 -181450,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1,0,0.23768686,11716 -181455,COc1ccc(C2=NN(c3nc(-c4ccc(CNC(C)=O)cc4)cs3)C(c3ccco3)C2)cc1,1,0.8750549,140 -181460,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)OCC)CC2)c1C,0,0.19849361,14151 -181476,COc1cc(NC(=O)c2ccc(=O)[nH]n2)cc(OC)c1OC,0,0.19050652,14709 -181477,COc1ccc(C(=O)Nc2cc(C)nn2-c2ccc(C)cc2)cc1,0,0.46473756,4173 -181481,O=C(O)CCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.18266888,15292 -181483,NC(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.12190269,19865 -181490,CC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.1009541,21272 -181495,CN(CC(=O)NCc1ccc(F)cc1)Cc1cccc(Cl)c1,0,0.2751097,9865 -181508,COc1ccc(/C(C)=N/N2C(C)CCCC2C)c(OC)c1,0,0.23990348,11584 -181529,Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O,0,0.2328855,11994 -181572,Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cc1cccc(C(F)(F)F)c1,0,0.16930899,16291 -181578,COc1cccc(C(CNC(=O)C(c2ccccc2)c2ccccc2)N(C)C)c1,0,0.36164322,6703 -181596,Cc1cccc(/C=N/NC(=O)c2ccncc2)n1,0,0.27783805,9749 -181635,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.1781675,15617 -181658,COc1ccccc1/C=N/OCc1cc(C(C)=O)ccc1OC,0,0.45077348,4464 -181659,CC(C)(C)C(=O)CN1C(=O)NC(C)(Cc2ccc3c(c2)OCO3)C1=O,0,0.24854764,11130 -181664,Cc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1,0,0.3594336,6779 -181667,CCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.35091823,7017 -181673,Cc1occc1C(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1,0,0.7854482,520 -181689,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.064411975,22894 -181721,CSc1ccc(Cl)c(C(=O)NCCCn2ccnc2)c1,0,0.12611939,19530 -181729,NS(=O)(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.11553795,20350 -181731,COc1ccccc1CN(C)C(=O)c1cnc(C)cn1,0,0.18660824,15014 -181751,Cc1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1,0,0.11350688,20477 -181754,COc1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.646459,1555 -181758,O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.22802316,12269 -181760,Oc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1,0,0.4811943,3853 -181770,C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(O)cc1,0,0.57577676,2405 -181784,CNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12,0,0.7222036,951 -181819,CCOc1ncccc1C(=O)Nc1ccc2nc(C)sc2c1,0,0.24806589,11158 -181833,C/C(N)=C(/C#N)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.080556385,22385 -181836,Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.42515776,5032 -181844,Cc1ccc(NC(=O)NCC2CC2(Cl)Cl)cc1,0,0.24916536,11098 -181847,CC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.39473477,5786 -181858,O=C(O)c1cc2c(cc1NC(=O)c1ccccc1OC(F)F)OCCCO2,0,0.21986501,12778 -181868,Cc1ccc(CC(=O)Nc2nccs2)cc1C,0,0.21009938,13362 -181872,CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C#N)C2CC2)cc1,0,0.22066857,12732 -181879,CC(NC(=O)c1ccccc1F)C1CC1,0,0.16692379,16491 -181881,CCN(CC(=O)NC(C)(C)C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.16944353,16273 -181885,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.20266247,13869 -181893,CC(Oc1ccc(F)cc1Br)c1nc2ccccc2c(=O)[nH]1,0,0.5972081,2147 -181913,CNS(=O)(=O)c1cc(NC(=O)c2cnc(SC)n2-c2ccccc2)ccc1C,0,0.3056711,8569 -181915,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1,0,0.20479856,13741 -181918,O=C(Nc1ccccc1Cl)OC1CCCCC1,0,0.26301768,10417 -181937,O=C(c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1,0,0.19357228,14502 -181949,COc1ccc(NC(=O)CSc2nncn2-c2ccccc2)c(OC)c1,0,0.24436225,11342 -181986,COc1ccc(OC)c(NC(=O)CCOc2cccc(C)c2)c1,0,0.27217114,9996 -181992,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.14565474,18117 -182008,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)cc1,0,0.17932159,15528 -182031,COC(=O)CCCN=C1SCCN1Cc1ccccc1,0,0.117446385,20220 -182044,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1,0,0.43406588,4814 -182053,COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.21829034,12882 -182062,CC(NC(=O)CN1C(=O)NC(C)(c2cccc3ccccc23)C1=O)c1ccccc1,0,0.24379453,11369 -182079,COC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12,0,0.21145576,13284 -182086,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCC1,0,0.12416869,19673 -182092,CCCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1C,0,0.41955337,5166 -182109,O=C(CC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1,0,0.23741661,11732 -182117,CC(C(=O)N1CCc2ccccc21)N1CCN(Cc2ccccc2)CC1,0,0.30056524,8766 -182128,COCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccncc1,0,0.18838726,14873 -182144,CC(C)(C)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.23285972,11999 -182151,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.12548265,19576 -182157,Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCCC1,0,0.13006558,19242 -182160,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc2ccccc12,0,0.6552617,1478 -182197,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1OC,0,0.13064782,19201 -182214,CCc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1,0,0.6318104,1708 -182241,O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl,0,0.84978247,221 -182248,CCOc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.116803825,20272 -182255,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.14182623,18402 -182289,CN1CCCC(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1,0,0.23261715,12015 -182300,Cc1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C(C)C)c1,0,0.17333192,15965 -182311,C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O,1,0.5890001,2244 -182315,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(C(F)(F)F)c1,0,0.17332505,15966 -182346,Cc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1[N+](=O)[O-],0,0.14224494,18376 -182349,CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.077374496,22524 -182362,CC(C)CNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.083836935,22243 -182373,NNC(=O)c1ccccc1OCCOc1ccccc1,0,0.29560596,8987 -182380,Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C,0,0.32642958,7794 -182406,CN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2Cl)c1,0,0.17816858,15616 -182427,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Cl,0,0.18902835,14827 -182429,CN(Cc1cccc(Cl)c1Cl)CC(O)COc1ccccc1,0,0.49492046,3628 -182432,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.16836064,16356 -182437,CN(Cc1c(F)cccc1Cl)C(=O)CCc1c[nH]c2ccccc12,0,0.45400006,4400 -182449,CC1CCCC(C)N1C(=O)Cn1nnc(-c2ccccc2)n1,0,0.12228574,19840 -182461,CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.7581477,682 -182464,O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.5371492,2969 -182469,N#Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.3824955,6085 -182473,Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.61231947,1952 -182487,COc1ccc(C(=O)N/C(=C\c2ccc(OC)c(OC)c2)C(=O)N2CCCCC2)cc1,0,0.1464709,18045 -182500,O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC1CCCc2ccccc21,1,0.2820727,9538 -182510,Cn1c(=O)c2c(ncn2CCOc2cccc(Br)c2)n(C)c1=O,0,0.222505,12614 -182528,COc1ccccc1CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.19482619,14402 -182532,COc1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.39499784,5779 -182535,COCCNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.22031559,12753 -182536,COc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c1,1,0.41553906,5252 -182553,CC(=O)Nc1ccc(SCC(=O)NCCc2ccc(F)cc2)cc1,0,0.07794066,22502 -182555,CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Br)cc1F,0,0.2172719,12950 -182557,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1,0,0.76835126,606 -182571,CCN(CC)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1,0,0.25253227,10929 -182585,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCC)n2CCCC)cc1,0,0.3505647,7029 -182615,CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1,0,0.101042874,21267 -182618,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C(F)(F)F)cc1,0,0.083170466,22282 -182636,O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2N1,0,0.45310768,4419 -182637,CC(CCc1ccccc1)NC(=O)CNc1cccc([N+](=O)[O-])c1,0,0.1802955,15448 -182649,COc1ccc(C)cc1C(=O)CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.11216245,20568 -182652,COc1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1,0,0.39883155,5691 -182653,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)n2CC,0,0.23247999,12019 -182664,NC(=O)NC(CC(=O)NCCc1ccccn1)c1ccccc1Cl,0,0.06302189,22921 -182666,O=C1NC2=C(C(=O)CCC2)C(c2ccc(OC(F)F)cc2)N1,0,0.46079925,4252 -182680,O=C(CSc1nncn1-c1ccccc1)Nc1ccc(F)cc1F,0,0.2598862,10553 -182689,CNC(=O)NC(=O)C(c1ccccc1)N(C)CC1COc2ccccc2O1,0,0.21544553,13049 -182691,COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c1,1,0.69534206,1144 -182704,COc1ccc(CCC(=O)Nc2nccs2)cc1OC,0,0.16527362,16626 -182712,COc1ccc(CNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.20890777,13453 -182715,COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2c(F)cccc2F)cc1,0,0.3497889,7050 -182733,CC(Cc1ccco1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.09706755,21507 -182738,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cc(OC)ccc1OC,0,0.38191038,6105 -182746,CCOc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.18545027,15098 -182748,CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.16557239,16597 -182751,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.06835011,22797 -182773,Cn1ccsc1=NC(=O)c1cccc(OC(F)F)c1,0,0.24848862,11135 -182778,COc1cc(Br)c(CC(=O)NC2CC2)cc1OC,0,0.15749334,17220 -182782,CN1C(=O)NC(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O,0,0.3171145,8148 -182797,O=C(O)CC1Sc2nnc(COc3ccc(Cl)cc3)n2N=C1c1ccccc1,0,0.343597,7243 -182802,COc1ccc(CNC(=O)c2nn(-c3ccccc3)cc2OC)cc1,0,0.31083098,8366 -182816,COc1ccccc1OCCNC(=O)C1CCN(C(C)=O)CC1,0,0.041751802,23235 -182820,Nc1ccccc1-c1nnc2n1CCCCC2,0,0.19941151,14092 -182837,CCOc1ccccc1NC(=O)CCNC(=O)c1ccco1,0,0.094124526,21691 -182838,CCOc1ncccc1C(=O)N(CC)CC(=O)NCc1ccc(F)cc1,0,0.07676136,22548 -182841,Fc1cccc(Nc2ncnc3sccc23)c1,0,0.5029534,3497 -182855,O=[N+]([O-])c1cc(Cl)ccc1NCCc1ccccn1,0,0.22054432,12741 -182860,COc1ccc(N2CCN(C(=O)C(NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1,0,0.09508456,21636 -182862,O/C=c1\ccc2cccc3nc(C(F)(F)F)nc1c23,1,0.6486662,1534 -182880,COc1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1,0,0.57696503,2393 -182887,CSc1ncccc1C(=O)Nc1ncc(C)s1,0,0.28863803,9272 -182945,C=CCC1NS(=O)(=O)OC2CCCCC12,0,0.22354849,12561 -182948,NP(=O)(OCCCc1ccccc1)Oc1ccccc1,0,0.3522155,6985 -182970,COCC1CCCC1OS(N)(=O)=O,0,0.14437792,18218 -182972,NP(=O)(OCCCc1ccccc1)Oc1ccc(Cl)cc1,0,0.4164614,5234 -182979,C=CCC1NS(=O)(=O)OC(COC)C1C,0,0.25135705,10983 -183004,COc1ccc(C2NS(=O)(=O)OCC2C)cc1,0,0.19922297,14105 -183007,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1,0,0.12280444,19788 -183033,COc1ccc(C(=O)CSc2nccn2C)cc1,0,0.1607339,16970 -183052,CC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-],0,0.36594194,6571 -183065,O=C(NC1CCCc2ccccc21)c1c(F)cccc1Cl,0,0.34803212,7116 -183070,CC1CC(c2ccccc2)NS(=O)(=O)O1,0,0.15604132,17326 -183071,CC(C)(C#N)Cc1cc(CC(C)(C)C#N)cc(C(C)(C)C)c1,0,0.4872641,3753 -183093,COc1ccc(N2CCN(c3nccs3)CC2)cc1,0,0.25184283,10967 -183099,CC1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1,0,0.2608943,10504 -183111,CS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1,0,0.2435091,11385 -183117,O=C(O)c1cccc(C(=O)O)c1Br,0,0.14740875,17978 -183120,CC(C)[C@@H](C(=O)O)N(Cc1cccc(CN([C@H](C(=O)O)C(C)C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.21212704,13243 -183141,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)OCO2,0,0.3329212,7600 -183145,CC(C)(C)SC(=O)CC1NS(=O)(=O)OCC1NC(=O)OCC(Cl)(Cl)Cl,0,0.16861933,16334 -183146,COc1ccc(OC)c(C(=O)Cn2cnc3ccccc3c2=O)c1,0,0.27251816,9981 -183147,O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.38033846,6147 -183150,CNS(=O)(=O)c1cc(NC(=O)c2cncn2-c2ccccc2)ccc1C,0,0.30838498,8475 -183152,COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1F,0,0.31113777,8352 -183156,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1,0,0.255134,10795 -183161,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(=O)c2ccccc2o1,0,0.30473164,8609 -183166,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(Cl)c2)cc1,0,0.16047406,16989 -183211,COc1ccc(N2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)cc1,0,0.3261355,7803 -183213,Cc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)N(C)C,0,0.25405523,10845 -183215,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.16092448,16958 -183224,Nc1cc(=O)[nH]c(SCCSc2cc(Cl)ccc2Cl)n1,0,0.3851025,6015 -183226,CC1CN(c2ccnc3cc(Cl)ccc23)CC(C)O1,0,0.33993337,7365 -183228,C=CCSc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.070439294,22749 -183269,COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1,0,0.12636337,19511 -183271,CC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.33237848,7621 -183276,O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCCC2)c1,0,0.20050274,14016 -183281,N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.38244408,6087 -183294,Cc1cc(C(=O)NCC2CCCCC2)ccc1[N+](=O)[O-],0,0.1668325,16497 -183309,O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.30152428,8722 -183315,O=S(=O)(NC1CCCCCCC1)c1ccccc1F,0,0.1828709,15277 -183320,C=CCn1c(SCc2ccccc2F)nc2cc(C(=O)O)ccc2c1=O,0,0.30932507,8439 -183322,CC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.16207659,16875 -183339,CC(C)Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.12981258,19255 -183351,O=C(Cc1cccc(C(F)(F)F)c1)N1CCCC1,0,0.14456193,18202 -183355,COc1cccc(CNC(=O)CCc2ccc(OC)c(OC)c2)c1,0,0.17830496,15606 -183360,Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C,0,0.61098945,1978 -183374,Cc1csc(NC(=O)c2ccc3nc[nH]c3c2)n1,0,0.2977273,8894 -183383,NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1,0,0.3499299,7045 -183384,CC(C)=NOCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O,0,0.27442217,9896 -183388,COc1ccc(CC(=O)NC(c2ccccc2)c2ccc(C)cc2)c(OC)c1,0,0.6829039,1251 -183389,O=C(O)/C(=C\c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1,0,0.6904578,1190 -183392,CCOc1ccccc1N1CCN(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.11670895,20281 -183405,CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC2CCC1C2,0,0.31513616,8214 -183413,N#Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.108947545,20795 -183428,CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1,0,0.3643605,6620 -183434,COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)c(OC)c1OC,0,0.330425,7674 -183447,COc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl,0,0.27945507,9664 -183451,CC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(N)=O,0,0.3023569,8686 -183514,CC(C)(C)OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.37752742,6234 -183528,NS(=O)(=O)c1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1,0,0.24229641,11450 -183567,COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC1CCCc2ccccc21,0,0.34934238,7062 -183579,N#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.10825451,20832 -183611,COc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1,0,0.521009,3217 -183623,O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1F,0,0.4681796,4104 -183625,CCCCOc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.08197193,22324 -183627,Cc1ccc(C)c(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.19847617,14152 -183630,CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccccc3F)n2)cc1,0,0.3679941,6506 -183637,COC(=O)C1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CCS1,0,0.15786701,17192 -183672,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1Br,0,0.6946712,1151 -183684,CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.2260362,12390 -183717,CC(CCc1ccccc1)NC(=O)CN(C)Cc1ccc(F)cc1,0,0.23646134,11790 -183731,CC(C)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.26029202,10532 -183756,CNS(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1,0,0.121864565,19870 -183761,N#Cc1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1,0,0.14339411,18292 -183786,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C,0,0.7072741,1048 -183787,N#Cc1ccc(/C=C2\CCCCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.39477348,5785 -183794,CCCCn1c(N)c(N(CC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O,0,0.11351372,20476 -183867,CC(C)C(C)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.10057977,21290 -183884,CCC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1,0,0.08621744,22127 -183908,COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.19305374,14532 -183916,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1O,0,0.21275055,13206 -183929,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(F)c1,0,0.1358925,18814 -183933,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.1830797,15263 -183956,O=c1[nH]c(C(Cl)(Cl)Cl)nc2ccc3ccccc3c12,0,0.70235527,1082 -183961,CCCn1c(SCC(=O)NC)nc2sc3c(c2c1=O)CCC3,0,0.31674257,8161 -183989,CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.21936437,12805 -184007,CN(C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.21056855,13335 -184048,COc1ccc(CN2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1F,0,0.08541652,22167 -184053,N#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.092730515,21766 -184070,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2SC)cc1,0,0.100485854,21301 -184083,Fc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F,0,0.21863337,12851 -184109,O=C(COC(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.12105249,19941 -184116,COC(CNc1ncnc2sc(-c3ccccc3)cc12)OC,0,0.5750052,2417 -184117,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC)nnc12,0,0.14759846,17963 -184149,O=C(COC(=O)CCc1ccccc1)Nc1ccc(F)cc1Cl,0,0.10713621,20904 -184157,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.1578712,17190 -184165,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.14873156,17880 -184175,CCN(Cc1ccccc1)C(=O)CC(=O)N(CC)Cc1ccccc1,0,0.2317346,12062 -184185,CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1,0,0.5153839,3299 -184193,O=C(O)CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1cccs1,0,0.1641936,16711 -184197,Cc1ccc(C)c(SCC(=O)NNC(=O)c2ccccc2)c1,0,0.1345535,18918 -184198,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12,0,0.18166192,15347 -184224,CCCNC(=O)NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2,0,0.10055353,21294 -184231,CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1,1,0.858923,191 -184252,COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1,1,0.74325716,787 -184270,NC(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)c([N+](=O)[O-])c1,0,0.2317335,12064 -184273,CC(Sc1nc2sccc2c(=O)n1-c1ccccc1)C(N)=O,0,0.2562938,10739 -184282,COc1cc(OC)cc(C(=O)NC(=S)N(Cc2ccccc2)C(C)C)c1,0,0.3291624,7711 -184288,COc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.49321416,3650 -184302,COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)cc3)CC2)cc1,0,0.116713576,20280 -184320,CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.3903964,5881 -184333,Cn1ccsc1=NC(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.20643161,13632 -184334,CCSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.37903574,6184 -184340,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.116105504,20321 -184341,CS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.31303525,8271 -184343,CCOC(=O)c1cc(NC(=O)CN2CCCC2)cc(C(=O)OCC)c1,0,0.15100744,17724 -184357,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,0,0.33231306,7622 -184367,COC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13582887,18821 -184373,COc1cccc(CNC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.2610972,10498 -184377,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C)c2C)c1C,0,0.49999166,3552 -184393,CC(C)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.20288633,13850 -184401,COc1ccc(C(C)=O)cc1COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.35192692,6997 -184413,CCc1sc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.2710358,10034 -184425,CCO/C=N/Nc1nc(C(F)(F)F)nc2c1cnn2Cc1ccccc1,1,0.31846812,8095 -184435,COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OC(F)F,0,0.13111609,19163 -184437,COc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1O,0,0.73141944,881 -184442,CC(NC(=O)c1cccc(Cl)c1)C1CC2CCC1C2,0,0.29644242,8947 -184447,CC(C)c1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.19253379,14568 -184493,NS(=O)(=O)c1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.0823716,22308 -184495,CCN(CC)c1ccc(C=Nc2cccnc2Cl)c(O)c1,0,0.76491976,635 -184540,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)cc1,0,0.24075483,11535 -184541,COC(=O)c1cc(NC(=O)CC2CCCC2)cc(C(=O)OC)c1,0,0.11020273,20705 -184544,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.17469572,15862 -184603,Cc1cc(SCc2ccccc2C)nc(=O)[nH]1,0,0.2348474,11883 -184608,Cc1cc(OC(=O)c2ccccc2C)c([N+](=O)[O-])c(=O)[nH]1,0,0.26037937,10529 -184612,Cc1cc(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.32310265,7907 -184615,COc1cc(CN(C)c2ncnc3sccc23)ccc1OC(F)F,0,0.48866996,3729 -184619,Cc1cc(SCc2ccccc2Cl)nc(=O)[nH]1,0,0.2689552,10128 -184633,CCOC(=O)CNC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.18279685,15285 -184636,CCCCC(=O)N1CCN(c2nc3ccc(OCC)cc3s2)CC1,0,0.24580362,11266 -184637,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.070005514,22761 -184643,COc1cccc(/C=C/C(=O)OCCN2C(=O)c3ccccc3C2=O)c1,0,0.26533034,10303 -184650,Cc1cc(OCC(O)CN2CCCC2)cc(C)c1Cl,0,0.28844962,9280 -184661,CC(=O)Nc1ccc(-c2csc(NC(=O)CC(NC(C)=O)c3ccccc3)n2)cc1,0,0.3021188,8691 -184668,N#Cc1ccc(COc2cccc3cccnc23)cc1,0,0.5103982,3380 -184673,CN(C)CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.74274975,794 -184692,CC(C)CNS(=O)(=O)c1cc(C(=O)OC2CCOC2=O)c(Cl)cc1Cl,0,0.2508611,11010 -184771,CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc1Cl,0,0.17927876,15534 -184830,O=C1NC(=O)C2(CCCc3ccccc32)N1,0,0.2078367,13544 -184832,O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.7857372,518 -184833,O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,1,0.2595586,10567 -184840,COc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1,0,0.27799314,9736 -184864,CC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.14356162,18279 -184878,CCOc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.27948886,9662 -184885,NC(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.119466625,20066 -184893,Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1OC(=O)N(C)C,0,0.68014085,1276 -184906,CC(=O)Nc1ccc(NC(=O)CC2CCCC2)cc1,0,0.117677554,20206 -184922,CCOc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.17361377,15942 -184929,CC1CCCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1,0,0.0698375,22766 -184937,CCC(=O)N1CCN=C1SCc1c(F)cccc1Cl,0,0.2542693,10835 -184938,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.18761702,14938 -184943,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(Oc2ccccc2)cc1,0,0.44694304,4538 -184945,CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.10119272,21257 -184960,COc1ccc(C)c2sc(NC(=O)C3CC3)nc12,0,0.5030881,3494 -184988,O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1,1,0.851113,214 -185002,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1,0,0.08369801,22251 -185006,CN(C)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1,0,0.33956054,7376 -185062,CCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.18388018,15203 -185074,COC(=O)c1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1,0,0.21445753,13106 -185078,CCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.08054323,22386 -185080,COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1,0,0.78586006,517 -185095,CCS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.18858065,14857 -185096,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1,0,0.080492124,22393 -185100,CN1C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C1=O,0,0.4168336,5225 -185102,COc1cccc(Nc2ncnc3sc(C)cc23)c1,0,0.6270009,1764 -185104,CC(C)N(CCNC(=O)c1ccc(OCC2CCCO2)cc1)C(C)C,0,0.17465466,15865 -185106,CC(=O)Nc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.2643512,10352 -185112,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCC1,0,0.1670379,16478 -185140,O=[N+]([O-])c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1,0,0.42608646,5004 -185151,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)n1,0,0.63733524,1639 -185154,OCC1CCCCN1CC(O)COC(c1ccc(F)cc1)c1ccc(F)cc1,0,0.5282817,3110 -185157,CNC(=O)NC(=O)C(OC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.2231678,12578 -185175,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1ccccc1,0,0.17273933,16020 -185176,CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.12001815,20016 -185199,COc1ccc(Br)c(C(=O)NCC2CCCCC2)c1,0,0.26460803,10343 -185203,COc1cccc(CC(=O)NC2CCSc3ccccc32)c1,0,0.25353706,10871 -185206,CC(=O)c1cccc(S(=O)(=O)NC(C)C2CC3CCC2C3)c1,0,0.1438859,18252 -185208,Cc1c(NS(=O)(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.11999911,20017 -185211,CCN(CC)/C(=N\S(=O)(=O)c1ccccc1C)c1ccccc1,0,0.13327375,19017 -185223,CC(C)N(C(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1)C(C)C,0,0.2571782,10689 -185227,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.42966932,4909 -185243,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.31301993,8273 -185244,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCC1,0,0.1033672,21100 -185255,CCOc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1,0,0.7784273,545 -185259,CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1,0,0.58174556,2331 -185321,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1F,0,0.3367554,7465 -185330,Cc1cc(OC(=O)c2cccc(F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.31957316,8049 -185331,CN(C(=O)COC(=O)c1cccc(F)c1)c1ccccc1,0,0.20149381,13955 -185344,Cc1c(Cl)ccc2sc(NC(=O)C3CC3)nc12,0,0.4897426,3717 -185373,COc1ccc(CN(C)C(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c(OC)c1OC,1,0.7986152,441 -185382,CS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.13450971,18920 -185425,COc1cc(C(=O)NNC(=O)C2CCCC2)cc(OC)c1OC,0,0.057667963,23050 -185426,CCOc1ccc(CN(C)C(=O)NNC(=O)c2ccc(C)cc2)cc1OC,0,0.22436762,12500 -185431,COc1ccc(OC)c(NC(=O)CN(C)CCOc2ccc(Br)cc2)c1,0,0.35011464,7042 -185439,COc1ccc(N2CCN(CC(=O)c3ccc(O)c(C)c3O)CC2)cc1,0,0.54835826,2791 -185444,Cc1cc(Br)ccc1NC(=O)CN(C)Cc1cccs1,0,0.26111513,10496 -185450,CCOc1ncccc1C(=O)NCCCSc1ccccc1,0,0.19586752,14325 -185465,COc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1,0,0.15081804,17740 -185477,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1ccc(Cl)cc1)n2C,0,0.20951767,13413 -185481,CCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1,0,0.7681992,608 -185483,COc1ccc(CCC(=O)NNC(=O)c2ccc(F)cc2)cc1,0,0.095278025,21620 -185492,CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2,0,0.33572733,7498 -185496,COc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1,0,0.1607815,16968 -185523,Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.35714185,6841 -185536,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.22146252,12682 -185537,Cc1ccc(S(=O)(=O)NCC(=O)NCC2CCCCC2)cc1C,0,0.12797585,19392 -185543,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccncc1,0,0.088145085,22032 -185545,COc1ccc(C(C)=O)cc1Cn1nnc(-c2ccccc2Br)n1,0,0.36816907,6502 -185567,CCOc1c(C)cnc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.47926396,3901 -185578,Cn1ncc2c(N3CCCCC3)nc(NCCCO)nc21,0,0.4236396,5070 -185584,Cc1ccc(CNC(=O)c2cnc3ccccc3n2)cc1,0,0.3182376,8101 -185590,CNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-],0,0.40925452,5400 -185597,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.13650765,18767 -185599,C=CCNC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.15370315,17502 -185635,CCOc1ccnc2c1c(=O)n(Cc1cc(OC)cc(OC)c1)c(=O)n2C,0,0.2887093,9268 -185641,Cc1cc(C)n2nc(SCc3cccc(S(=O)(=O)N(C)C)c3)nc2n1,0,0.14872617,17881 -185651,NC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(Cc1ccccc1)C2,1,0.61779994,1896 -185661,CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(c1ccco1)N(C)C,0,0.34112865,7326 -185671,Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1S(=O)(=O)N(C)C,0,0.23694065,11761 -185673,N#CCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.23342177,11960 -185690,COc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)cc1,0,0.33714622,7450 -185694,COc1ccc(CC(=O)NCC2CCCCC2)cc1OC,0,0.12128287,19921 -185706,COc1ccccc1/C=C1\N=C(C(C)(C)C)OC1=O,0,0.652032,1505 -185708,C=CCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.33643764,7472 -185733,CN(C)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21,0,0.28206226,9539 -185743,CN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.17291221,16003 -185774,COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.12388747,19698 -185782,Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C)c1,0,0.39146698,5858 -185798,O=C(CCNC(=O)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.076054364,22568 -185801,CCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,0,0.2008403,13989 -185816,CN(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.28131407,9566 -185828,CCc1ccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1,0,0.30973664,8424 -185836,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1,0,0.13439864,18930 -185855,CCN1CCc2c(sc(NC(=O)C3CCCCC3)c2C(=O)OC)C1,0,0.45614728,4354 -185857,COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.7268852,923 -185869,Cc1c(S(=O)(=O)Nc2ccc(Br)cc2)c(=O)n(C)c(=O)n1C,0,0.23219462,12034 -185870,CCN(CC)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1,0,0.29942346,8826 -185871,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.1153952,20357 -185888,COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.16217823,16861 -185894,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.09209737,21805 -185903,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13412024,18951 -185913,COc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1F,0,0.21488939,13075 -185929,Fc1cccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)c1,0,0.7246242,937 -185930,CN(C)C1(CNC(=O)c2cccc(C#N)c2)CCCCC1,0,0.12233983,19833 -185939,Cc1ccc(C(=O)Nc2nccs2)s1,0,0.35148937,7002 -185948,NC(=O)c1cc(S(=O)(=O)NCc2cccs2)cs1,0,0.15203173,17647 -185951,Cc1cccc(N2CCN(CC(=O)N(C)Cc3ccccc3)CC2C)c1,0,0.2555784,10785 -185960,O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccc(Cl)cc1,0,0.20228505,13899 -185977,C=C(C)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.22683616,12342 -185979,COCCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.2027871,13857 -185982,O=C(NCc1ccccc1F)c1ccc2ccccc2n1,0,0.40042216,5639 -185986,CCCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.18201973,15324 -185994,Cc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.34498602,7198 -186002,COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.21122622,13296 -186011,Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1C,0,0.3274387,7766 -186018,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.33287308,7602 -186022,COc1ccccc1CNC(=O)Cc1ccsc1,0,0.17152447,16122 -186026,CCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1,0,0.10682785,20924 -186028,CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.073479556,22652 -186029,O=C(Nc1ccc(Cl)cc1)c1ccc2snnc2c1,0,0.37176004,6397 -186035,COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1,0,0.47208714,4035 -186049,COc1ccc(O)c(/C=N/N2CCCCC2)c1,0,0.17715922,15684 -186079,COCCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1587478,17127 -186081,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.14855944,17892 -186084,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1,0,0.11874686,20125 -186085,COc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1OC,0,0.56627876,2531 -186094,CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(CC)C2,0,0.5157517,3289 -186095,COc1ccc(-n2nc3c(c2NC(=O)C(C)Cl)CSC3)cc1,0,0.41399285,5284 -186100,CCCC(C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.14960177,17821 -186103,CCS(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.20877025,13458 -186105,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.054205135,23104 -186148,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(O)cc1O,0,0.38443956,6036 -186169,CN(C)C1(CNC(=O)Cc2ccccc2F)CCCCC1,0,0.11735533,20229 -186177,CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,0,0.22560404,12428 -186193,O=C(NC1CC1)C1CCN(c2ncccn2)CC1,0,0.15249461,17606 -186195,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1,0,0.14190616,18396 -186211,Cc1cccc(CCN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.18524277,15112 -186221,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccccc1,0,0.19364844,14498 -186235,Cc1cccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1,0,0.12681411,19479 -186240,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1c(F)cccc1F,0,0.08110463,22358 -186245,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(Cl)cc1,0,0.21524453,13055 -186253,O=C(CN1C(=O)COc2ccccc21)N1CCN(C2CCCCC2)CC1,0,0.096133225,21574 -186255,COc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.20322272,13827 -186260,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.25280884,10909 -186261,Cc1cccc(NC(=O)c2ccc3nccnc3c2)c1C,0,0.37828735,6210 -186267,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.09190217,21818 -186270,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.2569007,10703 -186272,O=C(NCc1ccc(F)cc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.35823363,6812 -186273,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.050300762,23146 -186279,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.10318284,21109 -186284,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.19174594,14624 -186286,CC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.13157699,19127 -186301,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1,0,0.2775618,9760 -186303,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.13416687,18948 -186318,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,0,0.19421358,14447 -186324,COc1cccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.12667234,19492 -186331,COc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1csnn1,0,0.17780025,15634 -186337,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NC1CCCC1,0,0.111585155,20605 -186341,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.21704386,12968 -186343,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NC1CCCC1,0,0.1364881,18770 -186349,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1)NCc1ccco1,0,0.07316278,22664 -186351,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.12565939,19560 -186357,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)c1,0,0.1980645,14172 -186365,Cc1cccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1,0,0.14842968,17903 -186402,CC(=O)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.16682447,16499 -186410,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCCCC1,0,0.17842014,15600 -186422,O=C(NC1CCCCC1)C(c1ccc(O)cc1)N(C(=O)c1cnccn1)c1cccc(F)c1,0,0.20378098,13792 -186426,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2F)CC1,0,0.30326116,8660 -186447,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.08291991,22292 -186450,CCCC(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.15716527,17244 -186466,COc1cccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.28950414,9240 -186470,COc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1,0,0.16078869,16967 -186473,COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.1535582,17516 -186524,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.13710155,18736 -186525,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCCCC1,0,0.08643162,22116 -186526,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.0995327,21358 -186529,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)cc1,0,0.12690796,19468 -186543,NC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.470598,4055 -186580,COc1ccc(C)cc1S(=O)(=O)NCc1cccs1,0,0.18790476,14916 -186592,Cc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1,0,0.15621746,17312 -186596,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,0,0.29941595,8827 -186599,O=C(NCCNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.22610545,12383 -186604,O=C(NCCCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.1430622,18324 -186615,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1,0,0.9253485,38 -186616,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.23708725,11754 -186640,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.15868439,17132 -186645,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.16195479,16883 -186653,Cc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.14959773,17822 -186663,CC1=C(C(N)=O)C(c2ccc(Cl)cc2)n2nc(CCCO)nc2N1,0,0.22815615,12260 -186671,CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O,0,0.21450295,13100 -186672,NNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,1,0.8612949,178 -186674,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C)cc1,0,0.16758253,16426 -186677,COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(OC)c1O,0,0.36031038,6738 -186684,COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C)cc1,0,0.08505293,22189 -186690,COCC(COS(N)(=O)=O)C(C)C,0,0.1868276,14996 -186709,O=C(Nc1ccc2ccccc2c1)c1cccc(F)c1,0,0.40638953,5481 -186712,Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1,0,0.40232536,5589 -186759,CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C#N,0,0.3699923,6451 -186763,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CC1,0,0.09077993,21883 -186765,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1,0,0.120096944,20011 -186770,CCCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.09461125,21665 -186773,CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.09107267,21863 -186774,COc1ccc(N2CCCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.31637862,8171 -186782,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3cccc(F)c3)nc2s1,0,0.4313721,4867 -186791,COCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.096086204,21579 -186796,CN(C(=O)CN1CCC(NC(=O)c2ccccc2Br)CC1)C1CCCCC1,0,0.14644778,18047 -186815,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.13302895,19033 -186822,CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.2174542,12939 -186833,CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.28592703,9384 -186835,Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc1,0,0.6563698,1471 -186848,Cc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.11220638,20565 -186853,COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1,0,0.14831045,17913 -186854,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.17554268,15810 -186855,COc1ccccc1NC(=O)COC(=O)c1ccccn1,0,0.11232429,20560 -186874,CSc1nc(O)c(N=Nc2ccc(F)cc2F)c(=O)[nH]1,0,0.46059087,4254 -186876,O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)cc([N+](=O)[O-])c1,0,0.35347387,6943 -186896,COc1ccc(/C=C2/NC(=O)CNC2=O)cc1,0,0.5054609,3449 -186899,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1ccc(C(F)(F)F)cc1,0,0.10048775,21299 -186940,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)cc1,0,0.2972351,8916 -186967,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)c(OC)c1,0,0.13151494,19135 -186980,COc1ccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c(OC)c1OC,0,0.7931965,470 -186999,Cc1cccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.20864001,13470 -187003,COc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)cc1,0,0.22067854,12731 -187022,O=C(N/N=C/c1ccccc1F)c1cccc2ccccc12,0,0.5932263,2195 -187039,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3c(s2)CCCC3)n1,0,0.47089958,4053 -187040,O=C(O)c1cc(-c2ccc(Br)s2)nc2ccccc12,0,0.5071361,3426 -187049,CCOC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.34010807,7356 -187054,Cc1ncc(CO)c2cc(C(=O)Nc3cccc(F)c3)c(=Nc3cccc(C(N)=O)c3)oc12,0,0.68554276,1234 -187055,O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1,0,0.4451229,4586 -187060,COCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.2316217,12072 -187072,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.14843705,17902 -187086,COc1cccc(/C=N/Nc2nnc(C)n2N)c1O,0,0.4001338,5650 -187096,O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,1,0.43366605,4828 -187101,CCOC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.24243718,11441 -187109,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2C1=O,0,0.37595358,6275 -187112,Cc1cc(Cl)cc2c(N=Nc3ccccc3C(=O)O)c(O)[nH]c12,0,0.49040574,3698 -187115,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)c2c(=O)[nH]c(=O)n(C)c2n1,1,0.2635709,10397 -187120,CC(O)CNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.31715474,8146 -187131,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(F)cc1,1,0.79747957,447 -187144,CCOc1ccccc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.22599463,12398 -187147,CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,0,0.59968615,2117 -187154,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.19457301,14427 -187158,CCCCN(CC)CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.6234338,1816 -187163,C/C(=N\N=C1/SC(CC(=O)O)C(=O)N1c1ccccc1)c1ccc(C)cc1,0,0.26429763,10354 -187168,O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl,0,0.8484988,228 -187191,Cc1ccc(NC(=O)c2sc(C)nc2C)c(C)c1,0,0.39219204,5842 -187197,NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1,0,0.2826835,9514 -187205,COc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.21912438,12820 -187231,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.50976956,3383 -187254,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Cl,0,0.6093727,1998 -187256,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1,0,0.30701885,8509 -187260,Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C,0,0.8647024,166 -187269,Cc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O,0,0.39628366,5748 -187279,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1F,0,0.14948009,17832 -187280,NC(=O)COc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.2261052,12384 -187287,COc1cc(NC(=O)c2cccc(F)c2)ccc1NC(=O)c1cc2ccccc2o1,0,0.7668855,619 -187296,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC,0,0.19790655,14185 -187308,Cc1ccc2[nH]c(=O)c3cc(C(=O)NC(C)C)sc3c2c1,0,0.5657411,2540 -187314,CCN(CC)C(=O)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1,0,0.14394805,18247 -187315,COc1cc(C(F)(F)F)ccc1C(=O)NCCc1ccco1,0,0.24719507,11200 -187321,O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.42212385,5110 -187335,CC1CCN(c2ccc(-c3cccs3)nn2)CC1,0,0.37811935,6214 -187336,COc1ccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)c(OC)c1,0,0.27872434,9706 -187341,COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1cccc(C(=O)O)c1,0,0.3604469,6734 -187358,CC1CCCCC1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.11373634,20464 -187371,O=c1[nH]nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc12,0,0.32338512,7897 -187393,CNS(=O)(=O)c1cn(CC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)NC,0,0.13872671,18614 -187397,COc1ccccc1Nc1nc2ccc(C)cc2n2cnnc12,0,0.556975,2656 -187404,O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCOCC1,0,0.077814884,22506 -187408,Cc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2)n1,0,0.36947504,6460 -187417,O=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.13897201,18596 -187419,CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1,0,0.3314622,7645 -187427,CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.39176834,5854 -187442,COc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl,0,0.80603725,400 -187446,Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1C,0,0.27422026,9909 -187462,COc1ccc(CNCCc2ccc3c(c2)OCO3)c(OC)c1OC,0,0.4345199,4804 -187464,CCN(c1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.21476747,13079 -187467,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.25225377,10947 -187506,Cc1ccsc1C(=O)Nc1nccs1,0,0.23579715,11832 -187522,CSc1ncc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccccc1,0,0.24291767,11414 -187531,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-],0,0.25315636,10888 -187545,Cc1ccc(Oc2ccc(S(=O)(=O)NCC(C)(C)N3CCOCC3)cc2)cc1,1,0.24655877,11227 -187569,COc1ccc(NC(=O)c2cccc3cccnc23)cc1S(N)(=O)=O,0,0.41882002,5178 -187584,O=C(Nc1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1,0,0.61506844,1915 -187590,S=C(NNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.39392686,5806 -187593,CC(=O)Nc1ccc(OCCOc2ccc(NC(C)=O)cc2)cc1,0,0.22765286,12294 -187595,Cc1ncc(CSc2nccc(=O)[nH]2)c(CO)c1O,0,0.37814334,6213 -187603,NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.18493997,15130 -187611,CCCNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.10293057,21129 -187615,Cc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1,0,0.30062696,8763 -187616,O=C(Nc1ccc(F)cc1)c1cccnn1,0,0.16623054,16543 -187618,O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1,0,0.21794873,12910 -187635,O=C1CNC(=S)N1Cc1ccccc1Cl,0,0.1789092,15569 -187636,Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.71303666,1004 -187681,NC(=O)N/N=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.5222603,3202 -187688,CC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,1,0.3331092,7590 -187717,COc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.2605239,10521 -187725,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1,0,0.15029192,17770 -187734,Cc1cnc(=O)[nH]c1SCc1cccc(C(F)(F)F)c1,0,0.30616087,8548 -187755,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.14596349,18082 -187757,CC(C)(C)Nc1ncnc2sc(-c3ccccc3)cc12,1,0.7279002,911 -187758,CCC(=O)Nc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1,0,0.30236116,8684 -187766,Cc1cc(SCc2cccc(Cl)c2)nc(=O)[nH]1,0,0.2809075,9583 -187773,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1,0,0.3483294,7096 -187776,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,0,0.36077848,6724 -187787,NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1,0,0.19910225,14117 -187814,NS(=O)(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.19391881,14476 -187822,CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.35949713,6778 -187831,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.1400975,18529 -187872,O=C(CCNC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.07555065,22588 -187877,COc1ccc(F)cc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.12018845,20007 -187880,CCOc1ncccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13110068,19165 -187894,O=c1[nH]c2ccccc2nc1-c1c[nH]c2ccccc12,0,0.7215403,957 -187897,O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.13023368,19231 -187901,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.32351184,7891 -187914,Cc1[nH]c2ccccc2c1CCNCc1cccnc1,0,0.441266,4654 -187933,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.40492868,5519 -187934,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2[nH]1,0,0.18347728,15235 -187949,CCS(=O)(=O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.24138412,11498 -187967,O=C(O)COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.7657193,628 -187974,CC(=O)c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1C,0,0.5924436,2202 -187980,CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.085401304,22168 -187983,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F,0,0.74606675,772 -188027,N#Cc1ccc(Cl)cc1NC(=O)CNCc1cccs1,0,0.37829682,6208 -188030,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.24124983,11502 -188060,O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1,0,0.37289086,6360 -188061,CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1cccc2ccccc12,0,0.22523788,12448 -188063,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1,0,0.1484378,17901 -188067,CC(=O)Nc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.32099646,7996 -188090,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2[nH]1,0,0.14794137,17937 -188091,O=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccccc2N1,0,0.12649035,19503 -188107,CCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O,0,0.15099649,17725 -188126,CCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.20921743,13436 -188145,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)c(N)c1,0,0.39173937,5855 -188151,NC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1,0,0.17577276,15792 -188165,N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)c1,0,0.073488064,22651 -188171,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccs1,0,0.33053157,7672 -188185,Cc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)ccc1Br,0,0.18119952,15387 -188193,O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.28895187,9260 -188196,NC(N)=NN=C1CCC(c2ccccc2)CC1,0,0.23760132,11722 -188207,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c(F)c1F,0,0.10487127,21021 -188231,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(Cl)cc1,0,0.35735193,6833 -188235,Cc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1-c1ccccc1,0,0.13176072,19114 -188236,O=C(NC(=S)Nc1ncccn1)c1ccc(F)cc1,0,0.18499538,15128 -188238,CC(OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(N)=O,0,0.27464277,9885 -188267,CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.19421068,14449 -188281,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1,0,0.17345989,15956 -188284,CC(=O)c1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1C,0,0.65259117,1499 -188287,NC(N)=NN=C1c2ccccc2-c2ccccc21,0,0.5313599,3065 -188303,CCOC(=O)c1sc(NC(=O)c2ccc3nc[nH]c3c2)nc1C,0,0.45819578,4304 -188312,Cc1cc(C(=O)NCc2ccccc2F)c2ccccc2n1,0,0.4080673,5437 -188316,COc1ccc(CCNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.15815708,17170 -188371,O=C(NCC1CCCCC1)c1cccc(Br)c1,0,0.25488755,10810 -188378,NS(=O)(=O)c1cc(C(=O)N2CCNC(=O)C2)ccc1Cl,0,0.12932369,19294 -188401,COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(OC)c1,0,0.40777645,5445 -188403,Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1,0,0.2150326,13067 -188404,CN(C)c1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.37833697,6206 -188413,CC1Oc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.06357149,22910 -188429,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.12672262,19489 -188446,Cc1occc1C(=O)N(C)Cc1nc(-c2ccccc2)no1,0,0.17768553,15644 -188465,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NC1CC1,0,0.082415655,22306 -188469,CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ccc([N+](=O)[O-])cn3)ccc21,0,0.17532119,15823 -188495,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1,0,0.14633869,18054 -188510,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NC2CCCCC2)cc1,0,0.28980282,9223 -188512,Cc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.44276473,4622 -188545,COc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.1898454,14761 -188549,CC1CCCC(C)N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.109009035,20789 -188553,CSc1nsc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.12929507,19296 -188563,Cc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.14384027,18257 -188566,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.24487442,11319 -188580,COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.15721291,17240 -188583,CC1CCCCC1NC(=O)CN1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.15927625,17082 -188596,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.31820354,8104 -188597,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0,0.38869998,5919 -188601,CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.1766077,15718 -188617,C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2,0,0.18024936,15452 -188622,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,0,0.44662517,4543 -188630,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0.39383677,5808 -188639,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)c1,0,0.3437602,7237 -188659,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1,0,0.10259511,21148 -188669,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.22502983,12462 -188671,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.17178768,16097 -188677,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.109537855,20750 -188681,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.1780481,15621 -188696,CC(C)NC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NC(C)C,0,0.28370303,9479 -188731,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1cccc(F)c1,0,0.7614234,661 -188752,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.19239178,14579 -188754,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.2678096,10185 -188763,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.11692054,20262 -188776,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.2749621,9871 -188796,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1Br,0,0.32085186,8001 -188809,O=C(Nc1ccc2c(c1)OCO2)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.18844342,14866 -188810,O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1,0,0.34505448,7197 -188819,C=C1CCN(c2ccc(C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1,0,0.27151406,10022 -188820,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c([N+](=O)[O-])c1,0,0.16847545,16344 -188835,COc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)cc1,0,0.5015559,3532 -188842,O=C(c1ccccc1)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1,0,0.4731032,4015 -188843,c1ccc(COCCCn2cc(-c3ccccc3)nn2)cc1,0,0.3018952,8702 -188847,CCCCCCc1ccc(N2C[C@H](Cc3ccccc3)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1,0,0.44815102,4513 -188852,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1,0,0.25953618,10570 -188869,CC(C)C[C@@H](CO)N1CCN(CCc2ccccc2)CCC1=O,0,0.21834525,12877 -188880,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N(C)C,0,0.12606439,19533 -188895,CCCn1c(C2CCCN2c2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.8573556,197 -188897,NC(=O)c1ccc2c(=O)c(O)c(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2c1,0,0.63439006,1671 -188905,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3)n[nH]2)o1,0,0.75086766,738 -188917,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1O,1,0.2767258,9800 -188922,COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1,0,0.34094578,7331 -188924,CCC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1,0,0.32283178,7915 -188944,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2)o1,0,0.13563603,18834 -188946,COc1ccc(-c2nc(CN3CCC(C(=O)NCC4CCCO4)CC3)c(C)o2)cc1OC,0,0.16864829,16331 -188971,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1,0,0.10466402,21029 -188991,Cc1ccc(NC(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)cc1,0,0.12638043,19509 -189000,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1,0,0.13147287,19138 -189006,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2C)c(C)c1NS(C)(=O)=O,0,0.23584563,11828 -189011,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CCCCC1,0,0.06914116,22786 -189019,COc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N,1,0.24623448,11247 -189022,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.18725981,14951 -189033,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3)ccc21,0,0.2692522,10115 -189034,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N,1,0.43077812,4883 -189036,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1,0,0.2586697,10617 -189041,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.3513632,7007 -189042,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.4074022,5457 -189048,O=C(NCCCn1ccnc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.18134812,15370 -189062,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.13179432,19112 -189065,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)c3cc(C)ccc3C)ccc21,0,0.2960192,8971 -189076,O=C(NCCc1ccccn1)c1nc(Cn2cc(Br)cn2)no1,0,0.14905971,17859 -189083,COc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1,0,0.54734796,2811 -189086,COc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1,0,0.37403223,6333 -189099,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,0,0.39143622,5860 -189109,O=C(NCCc1ccccc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.24371082,11378 -189147,CC1CCN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.26476902,10332 -189153,CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,1,0.43622333,4763 -189164,CC1CCN(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.122652516,19803 -189171,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4c(C)cccc4CC)c3C2=O)CC1,0,0.09205211,21809 -189218,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.1231256,19761 -189230,CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccc(Cl)cc3)ccc21,0,0.18135695,15369 -189252,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.121561736,19903 -189266,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc21,0,0.06957745,22776 -189290,COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.18965396,14781 -189319,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OCC,0,0.2633386,10407 -189321,COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.1160227,20326 -189333,COc1ccc(N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.20841113,13495 -189352,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCC2)cc1,0,0.13063407,19204 -189354,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.09690664,21522 -189373,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3)o2)cc1,0,0.2477397,11174 -189376,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.1651858,16634 -189378,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.1830405,15264 -189379,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C)cc3)o2)cc1,0,0.30904296,8449 -189388,COc1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1,0,0.25677535,10713 -189389,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)cc1,0,0.24816918,11151 -189402,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC,0,0.24108928,11512 -189406,CCCCCCc1cc2cc(/C(N)=N/NC(=O)c3ccncc3)c(=O)oc2cc1O,1,0.5213121,3211 -189411,COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1,0,0.3988338,5690 -189436,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)cc1,0,0.16270167,16829 -189437,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.13591386,18812 -189450,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccccn1,0,0.13097313,19178 -189453,COc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1OC,0,0.12623064,19521 -189460,COc1ccc(N2CCN(C(=O)CS(=O)Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)CC2)cc1,0,0.28936657,9249 -189466,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.7405176,812 -189484,C/C(CC(=O)Nc1ccccc1C(F)(F)F)=N\NC(=O)c1cnccn1,0,0.13128026,19152 -189490,C/C(CC(=O)Nc1c(Cl)cccc1C(F)(F)F)=N\NC(=O)c1cnccn1,0,0.23286574,11998 -189517,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1,0,0.09313877,21748 -189521,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(C)o1,0,0.15960203,17061 -189528,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1OC,0,0.100484215,21302 -189537,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.17874096,15581 -189543,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1,0,0.18126717,15378 -189549,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.1219169,19862 -189558,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)c1,0,0.062510096,22933 -189594,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1,0,0.1400065,18534 -189599,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1,0,0.09117781,21854 -189600,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccncc1,0,0.16376512,16745 -189609,CCc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.14861195,17889 -189626,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1OC,0,0.3864808,5978 -189631,CC(=C/c1ccccc1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1,0,0.8048421,405 -189641,Cc1ccc2c(C)c(C(=O)N(Cc3ccc(N(C)C)cc3)C3CCS(=O)(=O)C3)oc2c1,0,0.28291696,9510 -189645,COc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.08061125,22382 -189653,N#C/C(=C\c1c(Oc2ccccc2F)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1,1,0.64627576,1558 -189671,CC(C)CN(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)CC(C)C,0,0.12862146,19350 -189679,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(C)=O)c3)c(C)o2)cc1,0,0.22720696,12325 -189683,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)cc1,0,0.13807046,18676 -189687,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCC3)c(C)o2)c1,0,0.10662282,20937 -189706,O=C(NCCCN1CCCC1=O)c1c(O)nc2ccccn2c1=O,0,0.1321411,19093 -189715,CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.100391574,21310 -189724,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCN1CCCC1,0,0.084152356,22236 -189728,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCCN1CCOCC1,0,0.09612452,21576 -189730,Cc1cccc2c1-c1sc(C(=O)N3CCCCC3)cc1CO2,0,0.67638475,1312 -189735,Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.3664173,6550 -189752,COc1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.090133324,21916 -189755,Cc1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.27975,9652 -189758,CCCCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.0556927,23086 -189766,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.1400896,18530 -189771,CCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.16493501,16655 -189782,COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCCCC4C)c(=S)[nH]c3c2c1,0,0.27331257,9953 -189787,Cc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.16297129,16807 -189789,CCN(C(=O)Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.17463137,15867 -189837,Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1,0,0.3668203,6538 -189838,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21,0,0.41773278,5206 -189839,Cc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1C,0,0.24090746,11523 -189852,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCN(C)CC4)sc3c2c1,0,0.3937135,5814 -189867,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)cc1,0,0.24345042,11387 -189881,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.19721855,14231 -189882,O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCC2(CC1)OCCO2,0,0.24372365,11376 -189907,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.09592512,21585 -189908,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.19184688,14612 -189934,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(C)cc4)o3)CC2)cc1,0,0.2209041,12717 -189937,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.15135947,17696 -189940,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21,0,0.14282766,18337 -189942,COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1,0,0.2163623,13007 -189958,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.25001755,11053 -189960,Cc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.14161,18422 -189973,COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)c1,0,0.1865627,15022 -189982,Cc1noc(C(=O)N2CCN(c3ccccc3)CC2)c1Cl,0,0.18213803,15316 -189991,CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12858929,19352 -190008,CC1=Nc2cc(C(=O)N3CCCC3)ccc2Sc2c(C)ccc(C)c21,0,0.67656285,1310 -190023,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1,0,0.19261181,14558 -190026,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.12800395,19388 -190029,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c(Br)c1,0,0.15061907,17754 -190050,CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1,0,0.3259975,7807 -190057,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1,0,0.2411919,11504 -190062,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1,0,0.20786017,13541 -190070,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2)cc1,0,0.25687855,10704 -190073,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3c2=O)cc1,0,0.4054671,5502 -190084,COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1,0,0.18651852,15026 -190093,COc1cc(NC(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc(OC)c1OC,0,0.111508906,20615 -190102,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CC3)c(C)c2c1,0,0.14891866,17870 -190111,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1,0,0.2799696,9644 -190125,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1,0,0.48983976,3714 -190160,Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1,0,0.1632594,16779 -190162,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)C1,0,0.09638689,21562 -190164,CCC(C)NC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C,0,0.097780295,21461 -190170,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.33375236,7566 -190179,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(SC)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C,0,0.17765512,15648 -190188,NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4cccc(Br)c4)c(=S)[nH]c3c2)CC1,0,0.15064704,17752 -190191,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1Cl,0,0.18391003,15201 -190195,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.07492885,22609 -190198,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(OC)c1,0,0.09249903,21780 -190227,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.08356264,22260 -190231,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1OC,0,0.04333416,23219 -190239,O=C(NCCCN1CCCCCC1)c1cc2c(=O)oc3ccccc3c2s1,0,0.42110404,5134 -190246,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12,1,0.72060233,960 -190278,COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1,0,0.25311694,10889 -190301,COc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.092567146,21777 -190305,CCCCN(C)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.08536418,22172 -190309,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.16088732,16959 -190343,COc1cc(NC(=O)c2cc(-c3ccco3)on2)cc(OC)c1OC,0,0.6136757,1937 -190344,Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1C,0,0.7651411,632 -190370,CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.1545621,17437 -190371,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.049985483,23151 -190374,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c(OC)c1,0,0.041546553,23238 -190387,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.08536351,22173 -190397,CC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.52070504,3224 -190414,O=C(Nc1ccc(Br)cc1)c1cc(-c2cccs2)on1,0,0.6295953,1740 -190426,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5OC)CC4)ccc3c2=O)cc1,0,0.44474474,4589 -190439,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1,0,0.21181406,13260 -190443,CCOc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.12774576,19408 -190444,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1,0,0.24272643,11425 -190453,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)cc1,0,0.45890006,4295 -190457,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C(/C)c1cccc([N+](=O)[O-])c1,0,0.14285582,18336 -190475,C/C(=N\NC(=O)CNC(=O)c1ccccc1F)c1ccco1,0,0.13232575,19075 -190498,Cc1cc(C(=O)N/N=C/c2ccc(C)s2)n[nH]1,0,0.429124,4928 -190501,Cc1cccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)n1,1,0.79354614,469 -190505,C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccncc1,0,0.14414556,18236 -190523,COc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.14171411,18415 -190534,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1,0,0.16144209,16918 -190538,CCCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.10988961,20725 -190543,COc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.21475965,13080 -190552,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.099416025,21362 -190567,COc1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)cc1Cl,0,0.19603007,14312 -190575,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)cc1,0,0.18948846,14800 -190596,CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1,0,0.28843814,9283 -190628,COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)c1,0,0.6642796,1404 -190629,COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1OC,0,0.2730955,9962 -190630,COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.18821679,14890 -190639,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1,0,0.10314866,21111 -190644,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)cc1,0,0.14699998,18011 -190662,O=C1CCCN2N=C(SCC(=O)Nc3ccc(F)cc3F)SC2=N1,0,0.18613419,15050 -190670,CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)C1CCCCC1,0,0.66109574,1428 -190678,COc1cccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.06261078,22930 -190694,CCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O,0,0.5039767,3474 -190696,CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.8980903,85 -190698,Cc1cc(C(=O)NNC(=O)COc2ccccc2Cl)n[nH]1,0,0.13781016,18688 -190699,COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.85783476,195 -190700,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,0,0.92674094,36 -190701,CCOCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21,1,0.94011664,21 -190714,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccccc3)c(C)nc2s1,0,0.2295039,12203 -190725,COc1cccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.16339086,16766 -190738,O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1c(Cl)cccc1Cl,0,0.67560875,1324 -190761,COc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)cc1,0,0.25038862,11032 -190763,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)n2[nH]1,0,0.2078277,13546 -190766,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccccc1,0,0.14714329,18001 -190778,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)n2[nH]1,0,0.26200706,10458 -190792,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.8557036,202 -190799,COc1ccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)cc1,1,0.59412503,2177 -190800,CNc1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)oc2ccccc12,0,0.553867,2702 -190813,CCOCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.04995719,23152 -190828,O=S(=O)(Nc1ccc(Cl)cn1)c1cccs1,0,0.29819363,8877 -190836,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCCC1,0,0.36383042,6634 -190839,CNc1c(NS(=O)(=O)c2cc(Cl)ccc2OC)c(=O)oc2ccccc12,0,0.6027559,2078 -190841,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(=O)n2[nH]1,0,0.24380685,11368 -190843,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)cc1,0,0.19536048,14365 -190847,CCn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)Nc4ccccc4)cc3c21,0,0.3759775,6273 -190853,COc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)cc1,0,0.40382367,5549 -190860,CCNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.36969444,6458 -190877,CC1=Nc2cc(C(=O)N3CCCC3)ccc2Sc2ccc(C)cc21,0,0.61169815,1970 -190886,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(C)c3)cc21,0,0.28814766,9299 -190892,COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1,0,0.14645857,18046 -190895,CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.4567745,4337 -190910,O=C(NS(=O)(=O)Oc1cccc(F)c1)OC[C@@H]1CCCN2CCCCC12,0,0.21386285,13139 -190922,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.2972527,8913 -190924,COc1ccc(CCNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OC,0,0.17341992,15961 -190925,CCc1cccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.296728,8934 -190926,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NC(C)c1ccccc1,0,0.20619151,13649 -190934,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.068694755,22793 -190946,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1,0,0.15866889,17135 -190951,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cccc2F)cc1NN1CCCCC1,0,0.34615573,7174 -190965,CCCC1=Nc2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2Sc2ccccc21,0,0.33327964,7585 -190972,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1,0,0.738628,831 -190982,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1Cl,1,0.8076006,393 -191007,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2c1=O,0,0.32796472,7752 -191036,CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)CC1,0,0.29524732,9003 -191047,Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[N+](=O)[O-],0,0.48773468,3744 -191053,CCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.83596087,284 -191084,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(Br)cc1,0,0.15996341,17028 -191087,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.17109956,16156 -191092,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1C(F)(F)F,0,0.15178029,17663 -191105,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCOCC4)cc3N(C)C2=O)c1,0,0.7348012,855 -191121,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.1475211,17966 -191124,CCOc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.3020384,8697 -191126,COc1ccc(Cl)cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.13840216,18647 -191156,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)c1,0,0.77545524,568 -191167,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)Cc4ccccc4)cc1c32,0,0.28253254,9521 -191179,O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.10556275,20984 -191194,Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1,0,0.2529128,10905 -191202,O=S(=O)(c1cccc2nsnc12)N1CCCCC1,0,0.27897862,9694 -191217,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.18934573,14808 -191222,CC1CCCCC1NC(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09040873,21900 -191238,CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.58125854,2339 -191244,CC1CCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)CC1,0,0.31993118,8037 -191259,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C)cn3)C2)c(C)n(C)c1C,0,0.26230183,10444 -191263,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c(C)n(C)c1C,0,0.23584615,11827 -191266,COc1cccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)c1,0,0.21457396,13094 -191271,O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl,0,0.2970035,8923 -191279,COc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.21836004,12874 -191289,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1,0,0.571841,2455 -191294,COc1cc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc(OC)c1OC,0,0.76603043,627 -191337,COc1ccccc1C(=O)NC(=S)Nc1cccc2cc(O)ccc12,0,0.6655854,1393 -191344,CCC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.2132179,13173 -191351,CCc1sc(C(=O)NCCCN2CCCC2=O)cc1Br,0,0.13690493,18746 -191373,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(F)cc4)nc(C)c3c2C)cc1,0,0.120617285,19978 -191382,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.28984585,9220 -191384,CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1,1,0.4752778,3977 -191398,Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1,0,0.8150452,363 -191408,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.2129583,13191 -191430,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N(C)C2CCCCC2)o1,0,0.174545,15873 -191440,CCc1ccc(C2=NN(CCC(=O)NC3CCCCCC3)C(=O)CC2)cc1,0,0.120752186,19969 -191441,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)o1,0,0.14938504,17838 -191443,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.29126617,9164 -191446,Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.1828641,15278 -191480,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1,0,0.74209094,801 -191483,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Cl)cc3)sc2n1,0,0.8540188,207 -191487,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc(OC)c1OC,0,0.16937597,16283 -191491,COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)cc1Cl,0,0.16924079,16298 -191497,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccc(F)cc1F,0,0.248195,11147 -191512,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1,0,0.23958734,11603 -191515,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.1205497,19981 -191528,O=C(NCCCN1CCCC1=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23779994,11709 -191552,Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.1424278,18364 -191553,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.1324626,19064 -191572,CCN(CC)CCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.42233515,5099 -191575,NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10313943,21112 -191580,Cc1c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cccc1[N+](=O)[O-],0,0.30755362,8494 -191582,COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.104223765,21060 -191586,COc1ccc(C2=NN(CCC(=O)NC3CCCCCC3)C(=O)CC2)cc1,0,0.14264248,18353 -191602,COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1,0,0.0830479,22287 -191606,CCC(C(=O)NCc1ccc(C)o1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.1452299,18159 -191608,COC(=O)c1ccccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.15110357,17716 -191617,COc1ccccc1CNC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.1067064,20932 -191627,CC1CC(C)CN(CCCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)C1,0,0.1560129,17328 -191628,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1,0,0.156923,17258 -191634,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)c1,0,0.32075194,8005 -191646,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.11895545,20102 -191649,O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.14288658,18334 -191667,CCc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.18393217,15198 -191678,Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.116438515,20295 -191697,Cc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.12692992,19466 -191716,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.22947848,12206 -191719,COc1cc(C(=O)NCCC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.06657205,22836 -191734,Cc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.046050634,23192 -191736,COc1cccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.20403107,13777 -191739,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1,0,0.096430734,21560 -191747,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)C1,0,0.10006793,21329 -191760,COc1ccccc1CN1CC(C(=O)NCCc2ccc(Cl)cc2)CC1=O,0,0.17734694,15672 -191762,CCc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.21093611,13312 -191771,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.15218881,17632 -191780,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CC2)cc1,0,0.07205141,22698 -191789,CCOc1ccccc1CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.22238228,12623 -191809,CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.11386013,20452 -191819,Cc1ccc(CSCc2ccc(C(=O)NC3CC3)o2)cc1,0,0.22371916,12546 -191824,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1,0,0.20992638,13373 -191830,CC1CCC(NC(=O)CNC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)CC1,0,0.044645377,23206 -191836,CC1CCCCC1NC(=O)CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.09692767,21520 -191843,COCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O,0,0.14975019,17810 -191857,CN(C)CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.11527092,20366 -191867,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.14309324,18321 -191872,Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)c1,0,0.15262653,17596 -191890,O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.1300391,19243 -191901,COCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O,0,0.3099608,8412 -191904,CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O,0,0.20359991,13806 -191922,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1,0,0.21784446,12919 -191925,CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2cccs2)cc1,0,0.16082875,16963 -191926,Cc1cc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3n[nH]c(C)c3c2=N)ccc1Cl,1,0.82504946,320 -191936,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c(C)c1NS(C)(=O)=O,0,0.11774987,20199 -191972,Cc1cc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3n[nH]c(C)c3c2=N)ccc1Cl,1,0.6580214,1458 -191981,CC(C)(C)n1nc2c(c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])CS(=O)(=O)C2,0,0.33896807,7397 -191985,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.33770418,7432 -191991,Cc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c(C)c1,0,0.1575992,17214 -192000,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1,0,0.08689554,22091 -192010,O=C(NCCc1ccc(Cl)cc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.23125269,12088 -192015,COc1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1,0,0.17029184,16209 -192050,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1,0,0.19632976,14295 -192077,COc1ccc(CCNC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OC,0,0.15440328,17450 -192099,O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.7925196,475 -192105,COc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1,0,0.3189443,8072 -192108,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.296366,8954 -192115,CC(=O)Nc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1,0,0.31988537,8041 -192123,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.24715486,11203 -192128,COc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC,0,0.42909336,4929 -192131,COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1,0,0.17685911,15698 -192134,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2C)cc1,0,0.25090787,11006 -192146,COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.44855657,4504 -192158,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1,0,0.08903291,21978 -192163,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.11423549,20436 -192167,O=C(NCCCc1nc2ccccc2[nH]1)c1ccco1,0,0.23116358,12093 -192174,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.16136643,16925 -192177,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.127842,19402 -192183,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.07215473,22694 -192190,CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2OC)cc1,0,0.1738666,15926 -192191,CCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1,0,0.119152896,20090 -192194,CCC(Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.07472963,22617 -192196,CCOC(=O)C1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16143121,16919 -192209,Cc1ccc(C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.086169235,22129 -192212,Cc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.0956848,21599 -192215,O=C(CN1CCOCC1)NCCNS(=O)(=O)c1ccccc1,0,0.08056343,22384 -192232,COc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.13741127,18714 -192251,CCc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.14370471,18267 -192254,Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2C)c1,0,0.17215818,16057 -192262,CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.10866983,20808 -192276,Cc1ccc(NC(=O)c2cc(NC(=O)/C=C\C(=O)O)ccc2N2CCCCC2)cc1,0,0.50283414,3500 -192277,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1C,0,0.089679025,21943 -192281,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)cc1,0,0.24291551,11415 -192282,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,0,0.5712221,2467 -192294,CCc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.124762036,19636 -192311,CN1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1,0,0.5252977,3152 -192338,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC1CC2CCC1C2,0,0.098585755,21413 -192340,Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.1564692,17294 -192352,O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2456423,11281 -192367,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2,0,0.26701066,10224 -192376,CCCCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.078261204,22491 -192378,O=C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1,1,0.41095206,5355 -192382,O=C(NCC(O)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.15855473,17147 -192383,CCOc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1OC,0,0.12540808,19583 -192407,COc1ccccc1-c1noc(CCC(=O)NC2CCCC2)n1,0,0.105193585,21011 -192409,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(OC)cc2)c2ccccc2)cc1,0,0.47392386,4002 -192412,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1,0,0.4340042,4817 -192413,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.19681378,14267 -192416,CC(O)CC(C)O,0,0.24162497,11480 -192417,OC1CCCC1,0,0.22165842,12668 -192418,CCC(C)c1ccccc1O,0,0.19086678,14688 -192420,Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,0,0.18966174,14780 -192425,O=C(NN1CC(C(=O)OCc2ccc(Br)cc2)CC1=O)c1ccccc1,0,0.12979585,19258 -192426,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1,0,0.1458486,18101 -192430,CCSC(=O)N1CCCCCC1,0,0.15815043,17171 -192448,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.25870144,10615 -192466,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C,0,0.18050587,15435 -192489,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.2606494,10514 -192491,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(Cl)c1,0,0.43599182,4768 -192494,C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.30732483,8497 -192505,COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1O,0,0.19361928,14499 -192519,Cc1ccsc1C(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.21456045,13095 -192536,CSc1ccccc1OCc1cc(C(=O)NCc2ccc(C)s2)no1,0,0.30001205,8791 -192551,CCCNC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.059490893,23010 -192555,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.13952976,18562 -192572,COc1ccc(NC2CCCN(C(=O)C3(C)CCCCC3)C2)cc1OC,0,0.12785263,19400 -192580,O=C(NCc1ccccc1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.14677224,18029 -192598,COCc1ccc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)o1,0,0.15239315,17615 -192600,CC(C)c1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1,0,0.088758565,21989 -192642,O=C(NC1CC1)C1CC(=O)N(c2cccc(Cl)c2Cl)C1,0,0.1696588,16251 -192647,Cc1noc(C)c1C(=O)Nc1ccc2ccccc2c1,0,0.46124256,4248 -192655,COc1cccc(OCc2cc(C(=O)NC3CCOCC3)no2)c1,0,0.21819584,12891 -192660,Cc1ccc(OCc2cc(C(=O)N3CCCC(O)C3)no2)cn1,0,0.16057533,16980 -192711,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.110761486,20662 -192713,COc1cccc(CN2CC(C(=O)NCc3cnn(C)c3)CCC2=O)c1,0,0.09058925,21893 -192722,COc1cccc(O)c1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1,0,0.4422979,4632 -192733,Cc1ccc(NC2CCCN(C(=O)c3ccc(F)cc3)C2)cc1C,0,0.25099337,11003 -192737,CCN1CCN(C(=O)CCc2nnc(CCc3ccccc3OC)o2)[C@@H](C)C1=O,0,0.101372465,21241 -192746,COC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.0721584,22693 -192755,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)c1OC,0,0.099534005,21357 -192769,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCc2ccncc2)c1C,0,0.23544873,11852 -192772,COCC1CCCN(C(=O)c2cc(COc3ccc(C(C)=O)cc3)on2)C1,0,0.14760996,17962 -192782,CN(C)c1ccccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.21959284,12788 -192826,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl,0,0.17528921,15826 -192829,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)CC1,0,0.15707771,17248 -192834,COCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.074324094,22630 -192837,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.17398404,15916 -192844,CC1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1,0,0.04316085,23222 -192855,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.176107,15767 -192858,Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.48734692,3749 -192862,COc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1,0,0.2784219,9720 -192863,COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.3868415,5964 -192865,COc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1,0,0.33778164,7430 -192876,Cc1nccn1Cc1ccccc1,0,0.192572,14563 -192879,COc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.3319732,7629 -192902,COc1ccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.13230145,19077 -192905,Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.28408536,9464 -192933,COc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CCCC3)CC2)cc1,0,0.15651865,17293 -192945,COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C)c1,0,0.47783628,3927 -192964,O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21,0,0.69002545,1195 -192973,COc1cccc(CC(=O)N2CCC(CCC(=O)Nc3cccc(OC)c3)CC2)c1,0,0.17758138,15653 -193007,COc1cccc(OCc2cc(C(=O)N3CCN(C)C(c4ccccc4)C3)no2)c1,0,0.54814637,2794 -193017,COc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.064895846,22879 -193036,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.10568469,20974 -193061,Cc1c(C(=O)N(Cc2nccn2C)C(C)C)oc2c(F)cccc12,0,0.37878215,6195 -193069,COc1ccccc1OCc1cc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)no1,0,0.4099092,5382 -193071,Cc1cnc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cn1,0,0.15301485,17567 -193086,COc1ccc(N2CCN(C3CCCN(C(=O)c4cccc(C)n4)C3)CC2)cc1,0,0.1930839,14530 -193093,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1,0,0.06651525,22838 -193106,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCC1CCOCC1,0,0.12233533,19835 -193120,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(C)CC2)no1,0,0.41251606,5313 -193137,CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,0,0.19224942,14585 -193153,CSc1ccccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1,0,0.23884007,11648 -193154,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1,0,0.113503106,20478 -193158,Cc1ccc(C)c(OCc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)no2)c1,0,0.5225113,3196 -193164,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Br)cc2)o1,0,0.25761098,10667 -193168,O=S(=O)(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,0,0.20569304,13680 -193180,Cc1nc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)sc1C,0,0.26532346,10305 -193194,COc1ccc(/C=C/CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.19699997,14251 -193220,Cc1ccc(C)c(OCc2cc(C(=O)N3CCOCC3)no2)c1,1,0.33303356,7596 -193222,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccs1,0,0.24958703,11072 -193250,COc1cc(C(=O)N2CCN(C)C(C)C2)ccc1OC1CCN(C(C)=O)CC1,0,0.056032825,23079 -193258,CC(C)Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.15887004,17115 -193259,COc1cccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)c1OC,0,0.09769024,21466 -193263,COc1cc(C(=O)NC(C)Cc2ccccn2)ccc1OC1CCN(C(C)=O)CC1,0,0.05825546,23037 -193268,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(COC)C3)cc2)CC1,0,0.044185456,23214 -193280,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2cc[n+]([O-])cc2)C1,0,0.21475258,13081 -193291,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCCC3=O)C2)cc1,0,0.091466844,21840 -193293,Cc1cccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n1,0,0.2904182,9197 -193297,CCc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n(C)n1,0,0.11735846,20227 -193305,Cc1ncoc1C(=O)N1CCCC(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1,0,0.34038094,7346 -193320,COc1ccccc1N1CCN(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)CC1,0,0.300762,8757 -193329,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2c(F)ccc(F)c2F)C1,0,0.28553224,9401 -193336,COc1ccc(CCN2CC(C(=O)N(C)Cc3c(C)n[nH]c3C)CCC2=O)cc1,0,0.14107196,18461 -193342,Cc1csc(CN(C)C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.14580408,18103 -193381,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccccc2)CC1,0,0.1917746,14620 -193384,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc1OC,0,0.10978639,20734 -193393,COc1ccccc1CN1CC(C(=O)NCCc2ncccc2C)CCC1=O,0,0.09368371,21720 -193398,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ccccc2o1,0,0.48967576,3718 -193419,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1,0,0.6690224,1372 -193428,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3ccc(OC)cc3)CC2)cn1C,0,0.16664809,16507 -193431,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCCC3C)cc12,0,0.27881294,9703 -193450,COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.31245285,8295 -193475,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccccc1F,0,0.10993327,20721 -193476,Cc1cc(F)ccc1NS(=O)(=O)c1c(C(=O)N2CCOCC2)c(C)n(C)c1C,0,0.19699617,14253 -193479,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1F,0,0.17153145,16120 -193491,Cc1c(C)n(C)c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc12,0,0.28062207,9600 -193501,COc1cc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc(OC)c1OC,0,0.43343,4832 -193518,Cc1cc(C)cc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1,0,0.16534983,16620 -193521,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1ccco1,0,0.3899158,5890 -193522,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccccc2)c(C)n1C,0,0.10153145,21228 -193523,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2cccc(F)c2)c(C)n1C,0,0.25651994,10727 -193532,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.2623478,10439 -193536,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(Br)c1,0,0.3010131,8747 -193542,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1,0,0.45832214,4301 -193543,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1F,0,0.30069277,8760 -193554,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2C)c1,0,0.30078548,8756 -193563,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCc1ccco1,0,0.21778984,12923 -193576,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1OC,0,0.3546239,6911 -193584,COc1ccc(OC)c(CNS(=O)(=O)c2cn(C)cn2)c1,0,0.16168007,16900 -193598,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c1,0,0.1758097,15787 -193608,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)CC1,0,0.319159,8063 -193616,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccc(F)cc1,0,0.26483268,10329 -193619,CCOc1ccc(N(C)S(=O)(=O)c2c[nH]c(C(=O)OC)c2)cc1,0,0.23734404,11738 -193666,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C)n(C)c3C)CC2)cc1,0,0.16881667,16320 -193684,Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.6214057,1840 -193695,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.27312246,9959 -193698,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1OC,0,0.23604833,11814 -193715,COc1cccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)c1,0,0.07732259,22526 -193718,COc1ccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.5410397,2914 -193719,CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,0,0.47306702,4016 -193737,CC1Cc2ccccc2N1C(=O)CCn1cccn1,0,0.1404639,18493 -193747,CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.23991388,11583 -193757,Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1,0,0.6418952,1599 -193766,COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)CC1,0,0.20978783,13390 -193781,COc1ccccc1CNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21,0,0.35728878,6836 -193782,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN(C)Cc1ccccc1,0,0.33143085,7647 -193787,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3cc(C)ccc3C)cc21,0,0.092113264,21803 -193793,COc1cccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1OC,0,0.47056046,4057 -193794,O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4F)CC3)ccc2c1)N1CCCCC1,0,0.5627235,2582 -193807,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,0,0.16567673,16591 -193816,CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.1267411,19486 -193823,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.19499826,14388 -193832,COc1cccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.15417762,17466 -193843,Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(F)ccc3F)cc2)co1,0,0.574,2433 -193858,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)cc4C)C3)ccc21,0,0.24633193,11240 -193864,Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NCc3ccco3)c2n1,0,0.45937228,4282 -193871,CCCN(c1ccccc1F)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.3904643,5878 -193880,O=C1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)ccc2N1,0,0.13674909,18754 -193883,CC(C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.069513224,22779 -193889,Cn1cnc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1,0,0.3178883,8121 -193896,COc1cc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc(OC)c1,0,0.09162692,21829 -193902,O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2n1,0,0.0840414,22237 -193931,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1,0,0.22659083,12356 -193932,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1,0,0.18712556,14962 -193946,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.20080677,13993 -193947,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1F,0,0.32912385,7713 -193948,CCOc1ccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1,0,0.40570927,5496 -193966,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12,0,0.22046304,12746 -193975,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(C)cc21,0,0.39148393,5857 -193991,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2NC1=O,0,0.1099935,20718 -193993,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.15535067,17392 -194005,CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.19093768,14683 -194010,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.19634888,14292 -194022,COc1cccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c1OC,0,0.13296367,19038 -194025,CCCSCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.16581823,16581 -194028,O=C(CCc1nnc2ccc(N3CCOCC3)nn12)Nc1ccc(F)cc1F,0,0.066408515,22840 -194043,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1cccc(C)c1,0,0.24179009,11469 -194046,COCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.14217663,18381 -194051,CCOc1nc2cnccc2n(CC(=O)Nc2c(F)c(F)cc(F)c2F)c1=O,0,0.15055019,17760 -194074,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1,0,0.29686716,8932 -194084,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(Br)o2)CC1,0,0.12251424,19818 -194110,CCCNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.38558277,6002 -194131,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.09287245,21761 -194163,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1,0,0.052464217,23121 -194166,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.16284436,16818 -194201,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCC3C)ccc21,0,0.38037935,6145 -194207,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1OC,0,0.35530165,6887 -194245,Cc1ccc(NC2CCCN(C(=O)c3ccccn3)C2)cc1C,0,0.12530378,19590 -194258,Cc1cc(OCc2cc(C(=O)NCc3cc(C(C)C)no3)no2)cc(C)c1Cl,0,0.5229275,3187 -194272,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.8873626,104 -194273,CCc1nc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)no1,0,0.11775726,20198 -194277,COc1ccccc1CN1CC(C(=O)NCc2cccc(C)n2)CCC1=O,0,0.10097583,21270 -194287,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc1,0,0.28134075,9563 -194288,CCCCc1nc2cc(C(=O)N3CCNC(=O)C3CC(=O)OC)ccc2o1,0,0.090524785,21897 -194289,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccncc2)C1,0,0.16758804,16424 -194296,CSc1ccccc1OCc1cc(C(=O)NCCc2nc(C)cc(C)n2)no1,0,0.5086161,3402 -194301,Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1,0,0.16675328,16503 -194313,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCC(Oc2cccc(F)c2)CC1,0,0.098923735,21401 -194327,CC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)s1,0,0.26680666,10235 -194333,CCC(NC(=O)c1cc(COc2ccc(C)nc2)on1)c1ccc(C)cc1,0,0.48333335,3819 -194341,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1C,0,0.08083753,22368 -194368,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccnc2)CC1,0,0.17824636,15611 -194382,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)s1,0,0.2608922,10505 -194393,COc1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1,0,0.08642007,22117 -194421,COc1ccc(C(=O)N2CCCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.12089405,19954 -194422,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)cc1,0,0.18115264,15391 -194440,COc1ccnc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1,0,0.18011343,15464 -194444,O=C(NCCc1ccccc1F)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.08108066,22360 -194450,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)Cc3nccs3)cc2)CC1,0,0.0657413,22859 -194463,COC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)CC1,0,0.13333826,19011 -194478,CC(=O)c1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3C)no2)cc1,0,0.5316923,3060 -194494,COc1cccc(CCNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1,0,0.17658119,15723 -194499,CC(C)c1nc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cs1,0,0.24993362,11056 -194502,CC(=O)c1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.08012914,22408 -194515,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.22010486,12766 -194516,COC(=O)C1CCCCN1C(=O)c1ccc2oc(C(C)C)nc2c1,0,0.11319061,20504 -194521,CC(=O)c1cccc(OCc2cc(C(=O)NCc3nc(C)c(C)s3)no2)c1,0,0.3665214,6548 -194527,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1,0,0.28666064,9345 -194528,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.20046034,14020 -194533,Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.18248828,15303 -194535,O=C(c1cc(COc2ccccc2)on1)N1CCCC(OCc2cccnc2)C1,0,0.23079985,12121 -194544,CC1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.1235705,19726 -194545,CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1,0,0.42399114,5063 -194548,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc(Cl)cc2)CC1,0,0.29359534,9070 -194555,CC(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.2534088,10878 -194577,CC1CC(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1(=O)=O,0,0.14117964,18452 -194581,CCOC(=O)CC1(NC(=O)c2cc(COc3c(F)cccc3F)on2)CCCCC1,0,0.22118714,12697 -194602,CCN1CCSc2ccc(C(=O)NCc3ccccc3C)cc21,0,0.19281495,14545 -194617,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(F)cc1,0,0.2079818,13525 -194625,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)c1cccc(F)c1,0,0.27768424,9755 -194626,CCN(CC1CCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.2743731,9900 -194631,COc1cccc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)c1,0,0.16739723,16446 -194635,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)cn1,0,0.08275366,22296 -194638,Cn1cnnc1SCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.2221632,12634 -194645,COc1ccc(NC2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1,0,0.06695004,22830 -194655,COc1ccc(C(=O)N2CCCC(O)C2)cc1OC1CCN(C(C)C)CC1,0,0.0903982,21901 -194657,COc1ccc(F)c(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1,0,0.30795664,8486 -194662,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(Br)c3)c(C)o2)cc1,0,0.15966672,17053 -194667,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(F)c3)c(C)o2)cc1,0,0.19313605,14526 -194670,Cc1cc(C)c(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)c(C)c1,0,0.15702951,17252 -194684,O=C(NCCCN1CCCC(O)C1)c1cc(COc2ccc(F)cc2F)on1,0,0.22219792,12631 -194685,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCCC1,0,0.41349974,5293 -194691,CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc2ccccc2o1,0,0.35851264,6808 -194716,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)s1,0,0.45347038,4409 -194718,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC(C(N)=O)CC2)cc1,0,0.26842374,10146 -194731,COC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.19867206,14136 -194735,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)s1,0,0.38889584,5912 -194793,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c(C)c1,0,0.19346698,14506 -194794,CCOc1ccccc1-c1nc(CN2CCC(C(=O)N3CCOCC3)CC2)c(C)o1,0,0.104775265,21024 -194800,COc1ccc(CCN2CC(C(=O)N3CCC(OC)CC3)CCC2=O)cc1,0,0.082499675,22305 -194802,COc1cccc(CN2CC(C(=O)N(C)Cc3nc(C)cs3)CCC2=O)c1,0,0.14358471,18274 -194827,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cncs4)C3)ccc2c1,0,0.27463177,9886 -194833,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1,0,0.35639924,6863 -194839,Cc1cccc2c1cnn2C(=O)CCC(=O)N1CCC(C)CC1,0,0.06529062,22871 -194844,COc1ccc(NC(=O)NNC(=O)c2cc3occc3n2C)c(OC)c1,0,0.18553628,15091 -194848,CCn1nc(C)cc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.31319323,8264 -194849,CCN1CCN(C(=O)c2cc(COc3c(C)cccc3C)on2)CC1,0,0.39953488,5669 -194852,O=C(NCc1ccc(F)c(F)c1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.096128434,21575 -194861,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.108633146,20811 -194862,Cc1cccc(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1C,0,0.25004077,11051 -194865,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)s2)cc1,0,0.2582375,10632 -194874,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCN1Cc2ccccc2C1=O,0,0.25917405,10593 -194879,COCc1ccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)o1,0,0.14453553,18204 -194885,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCn2cncn2)cc1,0,0.16469893,16669 -194892,CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12,0,0.3819849,6103 -194895,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)s2)cc1,0,0.16831726,16361 -194897,Cc1cccc2c1cnn2C(=O)CCC(=O)NC1CCCCC1,0,0.09860177,21412 -194917,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.08072655,22375 -194968,Cc1cccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)c1,0,0.26177436,10469 -194970,Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccccc1,0,0.1248656,19630 -194989,Cc1nc(C(C)NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)cs1,0,0.17663062,15715 -195007,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CSc2ccccn2)cc1C,0,0.30028665,8780 -195016,CCC(C(=O)N1CCCCCC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.09326975,21740 -195035,Cc1c2cnn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl,0,0.19798753,14178 -195040,Cc1cc(-c2nnc(CCC(=O)NCc3ccc(OC(F)(F)F)cc3)o2)no1,0,0.16377966,16744 -195045,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.13294494,19039 -195046,O=C(c1nc2ccc(Cl)cn2c1CN1CCCC(CO)C1)N1CCc2ccccc2C1,0,0.5311981,3067 -195120,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)sc2n1,0,0.20587425,13672 -195121,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCN4CCOCC4)c(=O)c32)c1,0,0.3048478,8603 -195127,COc1cc(OC)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1Cl,0,0.69694626,1126 -195134,Cc1nc2ccc(S(=O)(=O)NCC(=O)Nc3ccc(F)cc3)cc2s1,0,0.206742,13616 -195144,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2nonc2C)C1,0,0.17520888,15832 -195146,COc1cc(CN2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)ccc1O,0,0.5829808,2314 -195148,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cc1,0,0.07170092,22710 -195151,COc1ccccc1CN1CC(C(=O)N(Cc2cnn(C)c2)C(C)C)CCC1=O,0,0.09731219,21488 -195163,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c1,0,0.28670052,9340 -195169,COc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.19325535,14520 -195170,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)N1CCN(c2ccccn2)CC1,0,0.39402938,5804 -195172,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc(OC)c1,0,0.21354814,13154 -195175,CC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.08908339,21973 -195179,CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3occc3n12,0,0.2110255,13303 -195229,Cc1nn(CC(=O)NCCCN2C(C)CCCC2C)c(=O)c2cc3occc3n12,0,0.07007928,22759 -195241,COc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1,0,0.10700569,20914 -195245,COc1ccc(OCC(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.08434481,22224 -195252,Cc1cccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccccc3)CC2C)c1,0,0.32357532,7886 -195258,CCCOc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.12266282,19801 -195261,CCc1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)cc1,0,0.14072843,18475 -195263,Cc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2c1sc1ccccc12,0,0.17796369,15626 -195265,Cc1ccccc1NC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1,0,0.15286551,17581 -195268,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2[nH]1,0,0.23488769,11880 -195275,Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.21381284,13141 -195283,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.18458395,15157 -195285,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4Cl)CC3)n2)cc1,0,0.52427834,3171 -195314,O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F,0,0.09695704,21517 -195318,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1,0,0.13276377,19048 -195342,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1,1,0.7274761,918 -195350,COc1cccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)c1,0,0.10029407,21316 -195363,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(C)cc4)ncn3n2)cc1,0,0.27013993,10073 -195369,Cc1cccc(C)c1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.11925716,20078 -195372,Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1,0,0.08368369,22254 -195392,O=C(c1cccc(Cl)c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.0917801,21824 -195405,COc1ccc(OCC(=O)Nc2c(C(=O)N3CCC(N4CCCCC4)CC3)oc3ccccc23)cc1,0,0.34943035,7059 -195409,CCOC(=O)c1c(S(=O)(=O)N2CCCCC2C)c(C)n(C)c1C,0,0.22786687,12277 -195417,CCC(C(=O)N1CCC(N2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.14184214,18400 -195422,Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2cccn12,0,0.17794389,15627 -195431,Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)c1,0,0.5285425,3105 -195435,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)n2)cc1,0,0.43001556,4902 -195440,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc21,0,0.17843616,15597 -195448,O=C(NC1CCCCC1)C1CCC(=O)N(C2CC2)C1,0,0.108348936,20826 -195449,Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,0,0.118925676,20109 -195454,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ocnc3C)C2)CC1,0,0.15175885,17666 -195455,CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3C2c2ccccn2)no1,0,0.40505844,5512 -195465,CCOc1ccc(C(=O)Nc2c(C(=O)N3CCC(N4CCCCC4)CC3)oc3ccccc23)cc1,0,0.34804007,7115 -195488,CC1CN(C(=O)CCC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1,0,0.08484367,22203 -195496,O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccccc1Cl,0,0.26233685,10441 -195501,COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)c1,0,0.27618286,9820 -195502,COc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OC)c1OC,0,0.33106017,7661 -195515,CC(=O)N1CCOc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc21,0,0.13873169,18612 -195523,CCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccc(OC)cc1,0,0.355217,6891 -195526,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.11841425,20147 -195540,CCOC(=O)c1c(S(=O)(=O)NCCc2ccccc2)c(C)n(C)c1C,0,0.26753545,10200 -195556,COc1ccc(CCNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1OC,0,0.09239326,21785 -195566,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccn3)CC1)CC(C)O2,0,0.12822463,19377 -195574,CCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.16933143,16287 -195579,O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(c2cnccn2)C1,0,0.2466574,11220 -195585,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(C)n3)cc21,0,0.12911868,19305 -195587,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.19266897,14554 -195596,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.41982087,5161 -195602,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.13245712,19065 -195607,CCn1nc(C)c(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)c1C,0,0.41894928,5176 -195624,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)Cc1ccco1,0,0.27670446,9802 -195628,COc1ccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1,0,0.66813016,1377 -195639,COc1ccc(OCC(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)C(C)C)cc1,0,0.2372411,11750 -195652,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.28384322,9475 -195667,CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.15740079,17229 -195671,CC1CC(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC(C)(C)C1,1,0.5024828,3506 -195685,CC1CC(C)CN(C(=O)CSc2nnc(N)s2)C1,0,0.076951355,22541 -195686,CC(Sc1nccn1C)C(=O)Nc1ccccc1,0,0.08772854,22053 -195690,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1334524,19003 -195696,CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)c1N,0,0.36576232,6573 -195718,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.15437776,17452 -195725,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.24289894,11416 -195731,CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1,1,0.90340346,71 -195743,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.15644974,17298 -195771,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2C)CC1,0,0.29643393,8949 -195789,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)c1N,0,0.46530336,4162 -195795,CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.1477399,17951 -195797,CN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.118965454,20100 -195799,CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc(F)cc3)c(C)cc21,0,0.11662364,20286 -195812,CCc1ccc2oc(C(=O)Nc3nonc3C)c(C)c2c1,0,0.36530864,6593 -195820,Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1Cl,0,0.508958,3395 -195821,O=c1[nH]c(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.25432956,10831 -195841,CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.12352712,19728 -195845,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.11583027,20336 -195849,CC(C)Oc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1,0,0.13502166,18883 -195853,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.18404406,15192 -195860,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.4712539,4048 -195869,CC(=O)c1ccc(N2CCN(C(=O)c3noc4c3CSc3ccccc3-4)CC2)cc1,0,0.36146486,6710 -195872,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.176448,15737 -195884,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2C)cc1,0,0.2896603,9230 -195885,CC1CCCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.108453,20820 -195902,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCCN2C,0,0.28373852,9478 -195905,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.2530311,10896 -195910,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c1,0,0.16653559,16517 -196007,CCc1nn(CC(=O)N2CC(C)CC(C)C2)c(=O)c2cccn12,0,0.07586729,22577 -196023,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.18968004,14776 -196026,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1,0,0.300932,8752 -196031,CC(=O)N1CCOc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc21,0,0.14701857,18009 -196048,CCc1nonc1NC(=O)c1oc2c(C)c(C)ccc2c1C,0,0.41453522,5272 -196055,CCc1nonc1NC(=O)COc1ccc(Cl)c(C)c1,0,0.17710362,15688 -196057,Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CC(C)CC(C)C4)ncc3c2c1,0,0.14548811,18131 -196070,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1,0,0.20213166,13915 -196073,CSc1ccccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.2614729,10479 -196089,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ncccc4C)CC3)cc2CC1C,0,0.1378903,18683 -196112,COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)C4=C(C)OCCS4)c3)CC2)cc1,0,0.34482032,7202 -196136,COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)on2)c1,0,0.33245206,7617 -196186,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCOCC1,0,0.14709795,18003 -196192,CCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1,0,0.1945091,14432 -196198,CC1=C(C(=O)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)SCCO1,0,0.3122928,8306 -196230,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)c1,0,0.34275538,7277 -196239,CCc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.42773348,4964 -196241,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)cc1OC,0,0.3201157,8028 -196252,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2F)no1,0,0.14129724,18443 -196253,COc1ccccc1CNC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.08435975,22223 -196257,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3F)no2)CC1,0,0.18579538,15073 -196258,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.14876832,17878 -196260,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.08189738,22329 -196263,O=C(CCn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1,0,0.28873584,9266 -196274,COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1,0,0.30608296,8552 -196278,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)c1,0,0.23769952,11715 -196299,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3cccc(F)c3)cc2CC1C,0,0.20897147,13448 -196306,CC1Cc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCCCC4)C3)ccc2N1C(=O)C1CC1,0,0.13214503,19092 -196308,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)cc2CC1C,0,0.2138587,13140 -196315,Cc1ccccc1S(=O)Cc1ccc(C(=O)NCCCN2CCCCC2)o1,0,0.2242633,12507 -196318,CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccc(F)cc3)c2)SCCO1,0,0.28295597,9508 -196340,Cc1cccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)c1,0,0.2871456,9327 -196346,CCN(CC)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.08585722,22142 -196394,CC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.1381766,18664 -196402,CC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c1,0,0.45172504,4450 -196433,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.22379266,12538 -196444,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.15084499,17737 -196449,CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.18315856,15259 -196473,COc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c(OC)c1,0,0.40131372,5615 -196476,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(OC)cc3OC)CC2)c2ccccc2O1,0,0.15619306,17316 -196486,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1,0,0.1148271,20396 -196491,CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)C1CC1,0,0.2552948,10792 -196505,CCCSCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.18723679,14953 -196521,O=C(COc1ccc(Cl)cc1)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.15452558,17442 -196531,CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1,0,0.1435464,18281 -196532,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1OC,0,0.1109464,20646 -196562,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2,0,0.07764127,22510 -196563,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CCO2,0,0.07912123,22447 -196568,COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1,0,0.1910285,14676 -196574,Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3,0,0.15888265,17111 -196577,Cn1nc(C(=O)N2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.16842878,16348 -196592,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(OC)c1,0,0.110315725,20693 -196608,CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2cccs2)=NS1(=O)=O,0,0.4024022,5586 -196626,CC1Sc2ccc(S(=O)(=O)NCc3ccccc3)cc2NC1=O,0,0.22285159,12598 -196647,O=C(CCn1c(=O)c2cccn2c2ccccc21)Nc1ccc(F)cc1,0,0.43455976,4802 -196650,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2cc(C)ccc2O1,0,0.12655433,19498 -196661,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC(C)c4ccccc4)CC3)cc2CC1C,0,0.15224366,17629 -196677,Cc1ccc(Cl)cc1N1CCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)CC1,1,0.3839956,6042 -196681,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1,0,0.089502834,21957 -196684,CCOC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1,0,0.25020796,11041 -196691,CCCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.1550757,17406 -196695,Cc1ccc2c(c1)CC(C)N2S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.167262,16461 -196716,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.15170152,17671 -196729,COc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.20435345,13755 -196745,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccccc1Br,0,0.15931869,17080 -196753,O=C(CCC(=O)N1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1,0,0.11192321,20582 -196778,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1,0,0.09539708,21609 -196784,COc1cc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.35409498,6926 -196793,CCOC(=O)c1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cn1C,0,0.14034134,18508 -196797,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.31272826,8282 -196815,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,0,0.30465898,8612 -196829,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.14421038,18233 -196831,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.19846424,14153 -196835,CC(NS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1)c1ccccc1,0,0.18835911,14877 -196836,CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1C(=O)C1CC1,0,0.17635928,15744 -196838,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.12998214,19245 -196861,CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.21859743,12854 -196864,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3)s2)c1,0,0.2806394,9597 -196883,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1,0,0.1906603,14701 -196910,COc1ccc(Br)cc1CNC(=O)CCC(=O)n1nc(C)c2ccccc21,0,0.18787137,14920 -196920,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Cl)c2)c1,0,0.18280934,15283 -196933,CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2ccco2)=NS1(=O)=O,0,0.30512354,8593 -196937,COc1cc(OC)c(NS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,0,0.5761027,2400 -196943,COC(=O)c1cc(S(=O)(=O)NCc2cccc(OC)c2)cn1C,0,0.15681206,17266 -196944,CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(OC)c2)cn1C,0,0.1833898,15242 -196952,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.16102041,16949 -196958,Cc1ccc(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.4300728,4901 -196959,CC1CCCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1C,0,0.22170894,12662 -196976,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.2245114,12488 -196979,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1C,0,0.1966421,14278 -196981,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(Cl)cc4)C3)ccc21,0,0.33803523,7425 -196982,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1C,0,0.359802,6763 -196984,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.07467317,22619 -197002,CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1,0,0.30567744,8568 -197030,COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1,0,0.32242328,7933 -197035,O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1,0,0.1460217,18079 -197039,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.39381006,5810 -197043,O=C(N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccco1,0,0.08884719,21985 -197073,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)Nc1ccc(C)cc1C,0,0.4555181,4372 -197100,Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1,0,0.3225259,7930 -197116,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10888598,20798 -197143,Cc1nnc(SCC(=O)NC2CC2)n1-c1ccccc1,0,0.07080781,22732 -197148,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3ccc(C)s3)c2C)cc1,0,0.48983777,3715 -197180,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c1,0,0.12521419,19598 -197189,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccccc1Cl,0,0.14971365,17813 -197209,CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.2854195,9402 -197213,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.090848826,21876 -197219,O=C(COc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.20952658,13410 -197220,COc1cc(CNCc2ccccc2Cl)ccc1OCC(=O)NC1CCCCC1,0,0.3633827,6657 -197251,O=C(NCCN1CCOCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.08987827,21927 -197272,Cc1ccc(C)c(OCc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)no2)c1,0,0.5586333,2636 -197288,Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1C,0,0.41031197,5370 -197311,CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.21803978,12903 -197312,COc1ccc(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.5683775,2513 -197313,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21,0,0.26973575,10091 -197362,Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C,0,0.09357749,21725 -197383,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.3117007,8331 -197398,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)o1,0,0.14625834,18060 -197401,CCCCn1nnc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)n1,0,0.1818169,15340 -197403,COc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.20119144,13970 -197418,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1,0,0.079765804,22420 -197420,CC(C)CCN1CCNC(=O)C1CC(=O)N(C)CCCN1CCOCC1,0,0.0882365,22022 -197424,COc1cccc(CN2CC(C(=O)N(C)C3CCOCC3)CCC2=O)c1,0,0.110721335,20665 -197426,CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3ccc(C)o3)no2)c1,0,0.2864197,9356 -197438,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2CC1C,0,0.27415472,9915 -197446,CC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.17073444,16185 -197447,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)cc2CC1C,0,0.16290657,16812 -197450,Cc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCc1ccco1)OCC(=O)N2,0,0.1774385,15665 -197453,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1,0,0.3691174,6474 -197463,CC(CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)c1ccccc1,0,0.36055642,6731 -197466,CC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)C1,0,0.14176525,18411 -197467,Cc1ccc2c(c1)N(CC(=O)NCCCN1C(C)CCCC1C)C(=O)c1cccnc1O2,0,0.14620307,18064 -197480,Cc1cccc(-c2noc(CCC(=O)NC3CCCCC3)n2)c1,0,0.12407091,19684 -197481,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.4325896,4848 -197505,CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21,0,0.33328,7584 -197537,CCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.11321287,20502 -197538,CC(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.17358404,15944 -197565,CS(=O)(=O)CCC(C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O,0,0.09912835,21387 -197567,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.46274233,4216 -197574,O=C(NCc1ccccc1)NC(=O)c1ccccc1F,0,0.18431562,15178 -197576,O=C(N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1)c1cccnc1,0,0.43871698,4718 -197578,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccccn1,0,0.48391944,3810 -197581,Cc1ccc(/C=N/NC(=O)C(C)Oc2cccc3ccccc23)o1,0,0.59382993,2184 -197594,CC(=O)c1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.16347371,16761 -197607,CN(C)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.49229002,3669 -197612,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCOCC4)nn23)CC1,0,0.10802317,20850 -197618,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12,0,0.23145825,12079 -197627,CCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.20077878,13996 -197632,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cccc(C(C)=O)c5)n4n3)CC2)c1,0,0.17150205,16124 -197637,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc(OC)c1,0,0.27518228,9856 -197642,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1,0,0.26538816,10300 -197643,CCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1,0,0.2263922,12366 -197656,O=C(NCC1CCCO1)C(=O)N/N=C/c1cccc(Cl)c1,0,0.15237308,17618 -197664,CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3)c(=O)c21,0,0.08834775,22017 -197666,COc1ccccc1N1CCN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.16086051,16961 -197675,COc1cc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc(OC)c1OC,0,0.070277624,22752 -197676,CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12,0,0.13259995,19057 -197688,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCC(C)CC5)nn34)CC2)cc1,0,0.076865405,22546 -197703,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.28129137,9568 -197709,Cc1cccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)n1,0,0.22179838,12656 -197710,CC1CCN(c2ccc3nnc(CCC(=O)NCc4ccco4)n3n2)CC1,0,0.15987791,17036 -197779,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1OC,0,0.16347556,16760 -197782,CCC1Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O,1,0.18169379,15345 -197789,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CCN(C)CC5)n4n3)CC2)c1,0,0.13047025,19219 -197799,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCc2cnccn2)C1,0,0.16963497,16254 -197801,Cc1cc(C)n2nc(C(=O)N3CCCC(Nc4ccc(C(C)C)cc4)C3)cc2n1,0,0.36669996,6543 -197827,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccccc2F)CC1,0,0.24481742,11322 -197848,COCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)cc2o1,0,0.4419848,4638 -197878,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1,0,0.17390099,15923 -197881,CSCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.08424654,22229 -197882,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC,0,0.6188667,1889 -197884,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1,0,0.1928776,14542 -197907,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.059945554,23000 -197917,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.23819774,11691 -197936,Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.19787368,14190 -197952,CCOc1ccccc1CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1,0,0.20346986,13817 -197966,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.29522228,9007 -197971,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.2952256,9005 -197975,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.12223294,19844 -197976,Cc1ccc(-c2noc(CNC(=O)COc3ccccc3C)n2)cc1,0,0.3654209,6585 -198000,COc1ccc(S(=O)(=O)NC(C)C(=O)NC2CC2)cc1C,0,0.08314989,22283 -198014,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C,0,0.16263835,16833 -198018,Cc1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1,0,0.23810433,11698 -198019,CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1OCC(=O)NC1CCCC1,0,0.08080757,22372 -198024,O=C(CN1C(=O)COc2ccccc21)Nc1ccc(N2CCOCC2)cc1,0,0.24171019,11475 -198026,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccs1,0,0.2289449,12228 -198041,COc1ccccc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.5210513,3215 -198059,CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12539805,19584 -198067,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,0,0.2086299,13473 -198078,CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1,0,0.07501743,22606 -198087,O=C(CCS(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.13726954,18723 -198093,Cc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.09261686,21774 -198095,O=C(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1679019,16394 -198105,CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1,0,0.22909318,12220 -198121,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.5711571,2469 -198140,CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.09724243,21493 -198141,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCC1,0,0.1317723,19113 -198143,O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.11059907,20672 -198151,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2)n[nH]1,0,0.22358246,12557 -198153,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.13336526,19009 -198155,CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC,0,0.09103685,21865 -198156,CC1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.2295741,12199 -198171,Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.6099159,1991 -198172,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.07900718,22451 -198180,COc1ccc(N2CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1,0,0.08917736,21971 -198189,Cc1cc(Br)c(S(=O)(=O)NCc2ccncc2)cc1C,0,0.2530395,10893 -198218,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1,0,0.17984992,15492 -198219,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3)CC2)cc1,0,0.29914725,8840 -198241,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.19382346,14484 -198252,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.29958495,8812 -198253,Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2ccc(OCc3ccccc3)cc2)cc1,1,0.5529011,2722 -198256,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.33608758,7485 -198303,O=C(O)CN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S,0,0.41401225,5283 -198325,CNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.21639167,13005 -198326,CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.15357125,17515 -198343,COc1ccc(OC)c(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)c1,0,0.41311368,5302 -198349,N#CCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.43864745,4720 -198350,CN1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1,0,0.14173363,18413 -198355,C=CCNCc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.51846725,3261 -198367,CS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.26549134,10295 -198372,C#CCOc1ccccc1CNC1CCN(Cc2ccccc2)CC1,0,0.32704785,7779 -198374,COc1cc(OC)c(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.29697147,8926 -198377,COc1cccc(OC)c1OC(=O)c1cnccn1,0,0.23201284,12043 -198381,Fc1ccc(CNc2ncccn2)cc1,0,0.21143954,13286 -198384,CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.145858,18098 -198396,O=C(NC1CCCCC1)C1CCN(c2ncccn2)CC1,0,0.1705615,16196 -198397,Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.1728049,16015 -198403,COc1cccc(NC(=O)CSc2nnnn2C2CCCCC2)c1,0,0.1232641,19751 -198414,CCOc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1,0,0.3563811,6864 -198417,O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O,0,0.4057612,5494 -198421,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.11804026,20176 -198424,Cc1ccsc1C(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)c1csnn1,0,0.29463378,9033 -198426,Cc1ccc(Cl)cc1N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccco1,0,0.38472247,6028 -198454,COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.5396683,2934 -198459,O=C(CN(Cc1ccccc1F)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.14570887,18112 -198463,CC(=O)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.087168664,22076 -198466,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.083823495,22246 -198476,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCC1,0,0.0760912,22565 -198482,Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCOCC3)c2c1C,0,0.3442231,7224 -198489,COc1ccc(S(=O)(=O)N2CCC(n3cnc4ccccc43)CC2)cc1,0,0.2613599,10486 -198497,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.133524,18993 -198500,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.17467237,15864 -198503,O=C(NCCc1cccc(F)c1)C1CCCN(c2nc3ccccc3s2)C1,0,0.4425725,4626 -198530,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.1286944,19343 -198540,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NC1CCCCC1,0,0.13846771,18639 -198546,CCOc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccnc2)cc1,0,0.16647756,16524 -198562,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCN(C)C)cc12,0,0.5374645,2966 -198576,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.14591809,18089 -198589,C=C(C)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.18328084,15251 -198600,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.16555735,16600 -198611,CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1,0,0.26637957,10258 -198626,Cc1cccc(C(=O)NCCNC(=O)c2cccnc2)c1,0,0.13170102,19119 -198645,CN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.11647725,20290 -198647,CCCC(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.1708705,16168 -198652,COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c(OC)c1,0,0.18705648,14971 -198657,O=C(Nc1nc2ccccc2s1)C1CCN(C(=O)c2ccco2)CC1,0,0.23306523,11976 -198664,COc1ccccc1C(=O)NCCNC(=O)c1ccc(C)nc1,0,0.16116428,16938 -198670,COc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.22109282,12701 -198683,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2cccc(F)c2)cc1,0,0.17829372,15608 -198685,CC1CCCC(C)N1C(=O)CSc1nnc(COc2ccc(F)cc2)o1,0,0.09028149,21907 -198689,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCCO2,0,0.19922613,14104 -198696,Cc1cccc(-c2noc(CCCC(=O)NC3CCCC3)n2)c1,0,0.10226211,21170 -198699,O=C(c1cccs1)N(Cc1cc2ccccc2[nH]c1=O)CC1CCCO1,0,0.26576015,10283 -198701,O=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.37074816,6430 -198713,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC,0,0.34983635,7048 -198716,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1,0,0.31866705,8084 -198755,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.27511057,9864 -198760,Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1[N+](=O)[O-],0,0.1245117,19654 -198782,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.1582888,17160 -198801,Cn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1,0,0.15965879,17055 -198803,CCOc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.38796708,5940 -198807,COc1cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc(OC)c1OC,0,0.42267853,5094 -198818,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.6250629,1792 -198819,COc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.087854885,22047 -198827,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.10554758,20985 -198831,COc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.27115554,10027 -198838,Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.2107939,13320 -198839,O=C(Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.27035606,10064 -198844,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCC1,0,0.26748186,10204 -198860,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC)C(=O)NC2CCCC2)cc1,0,0.24017029,11566 -198871,Cc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.30783543,8489 -198895,Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1,0,0.10186862,21199 -198909,COCCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.12463831,19643 -198912,COc1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.12755269,19425 -198918,COc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.24824977,11141 -198921,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1OC,0,0.11526266,20367 -198936,CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1,0,0.6773401,1301 -198957,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1)c1ccccc1,0,0.14834526,17909 -198993,Cc1occc1C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.19235791,14581 -198997,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCC2)cc1,0,0.13063407,19205 -199003,Cc1ccc2c(c1)N(CC(=O)N1CCN(C3CCCCC3)CC1)C(=O)CO2,0,0.099244304,21379 -199014,O=C(CN(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1)NC1CCCCC1,0,0.09682307,21530 -199018,Cc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1,0,0.42548013,5019 -199035,Cn1c(=O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c(O)c2ccccc21,1,0.42744255,4975 -199038,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCCCC1,0,0.08576869,22149 -199052,COc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.1304815,19218 -199062,COc1ccccc1-c1nc(SCC(=O)N2CCOCC2)n[nH]1,0,0.05171783,23130 -199073,CCc1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.15308261,17559 -199079,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc(OC)cc2OC)cc1,0,0.28440696,9450 -199091,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccccc1Cl,0,0.2158576,13029 -199105,COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.47246513,4023 -199126,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1COCCO1,0,0.08596969,22138 -199127,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccccc3)ccc1=O)OCCO2,0,0.4120788,5328 -199129,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCCO2,0,0.4274882,4974 -199134,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F,0,0.10567786,20976 -199169,CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.21835162,12875 -199183,COCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccco1,0,0.061140545,22977 -199189,COc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.13586356,18818 -199211,COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c(OC)c1,0,0.10137783,21240 -199219,CCOc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.33284056,7605 -199231,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2F)cc1,0,0.15542726,17386 -199235,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.08846797,22008 -199267,Cn1nnnc1SCC(=O)N1CCCCC1,0,0.09350594,21729 -199273,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2Cl)on1,0,0.30666044,8526 -199283,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1,0,0.24177313,11470 -199297,COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC,0,0.4054718,5501 -199299,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(C)cc1,0,0.13034813,19225 -199304,CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.19963278,14084 -199308,COCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3,0,0.40857464,5422 -199318,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.95225775,11 -199325,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccccc3F)cc2)n1,0,0.3591255,6792 -199329,CC1CCCCN1C(=O)C1COc2ccccc2O1,0,0.2368075,11771 -199330,COc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.40122148,5619 -199334,CCOc1ccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,0,0.12820795,19378 -199342,Cc1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1C,0,0.25671577,10716 -199373,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl,0,0.53061837,3077 -199409,COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1cccc(Cl)c1,0,0.6802059,1275 -199414,COc1ccc(CNC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,0,0.28248563,9523 -199422,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.30637825,8538 -199439,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1,0,0.13137558,19144 -199451,COc1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.23093468,12107 -199452,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCC1,0,0.121012755,19944 -199454,Cc1cc(NC(=O)COc2ccc3ccccc3c2)no1,0,0.3373998,7440 -199482,COc1ccccc1OCCSc1nnc(CNC(=O)c2ccco2)n1C,0,0.13234837,19073 -199483,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.095667616,21601 -199488,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1[N+](=O)[O-],0,0.11298697,20518 -199531,CN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.40760568,5450 -199537,CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.82804954,310 -199541,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,0,0.08566027,22153 -199566,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.11315134,20508 -199574,Cc1ccc(C(=O)NC2CCN(CC(=O)NC3CCC(C)CC3)CC2)cc1,0,0.09424234,21684 -199575,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3ccccc3F)NC(C)=O)CC2)cc1,0,0.06175429,22953 -199594,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.27604336,9825 -199596,Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)c2csnn2)cc1,0,0.17179826,16096 -199606,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.29939967,8828 -199615,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)cc1,0,0.5409082,2917 -199623,COCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.1440819,18240 -199643,O=C(CNC(=O)c1cccs1)c1ccc(Br)cc1,0,0.27071616,10048 -199646,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1,0,0.6196621,1869 -199647,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1,0,0.36180276,6698 -199649,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C,0,0.19815846,14170 -199659,Cc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C,0,0.36082438,6722 -199664,CSc1nsc(SCC(=O)Nc2cccc(C(=O)O)c2)n1,0,0.09903764,21395 -199679,COc1ccc(-c2noc(CN(C)C(=O)c3ccco3)n2)cc1,0,0.23179945,12058 -199683,O=C(CSc1cn[nH]n1)Nc1cccc(C(=O)O)c1,0,0.055865552,23083 -199699,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.16098765,16951 -199704,O=C(Nc1ccccc1Cl)NC1(C(=O)NCc2cccnc2)CCCCC1,0,0.17291962,16001 -199706,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.07891547,22454 -199716,O=C(CNC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15540054,17390 -199720,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1,0,0.1047238,21027 -199727,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1OC,0,0.056964766,23064 -199731,Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.06808573,22803 -199744,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.12834074,19365 -199746,COc1ccc(NC(=O)c2cnc(NS(=O)(=O)c3ccccc3)nc2)cc1,0,0.28240865,9527 -199754,CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14314713,18313 -199755,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,0,0.38307726,6072 -199769,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.19180764,14618 -199820,Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1,0,0.17408866,15904 -199834,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.1406365,18483 -199856,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.122821815,19786 -199864,COc1ccc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)cc1,0,0.08930261,21964 -199877,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)O2,0,0.07750632,22516 -199900,COc1ccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.41407263,5282 -199922,COc1cc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)ccc1O,0,0.176431,15739 -199932,O=C(N/N=C/c1cccc(Br)c1)C1CC(=O)N(c2ccccc2)C1,0,0.44781238,4523 -199933,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1cccnc1,0,0.38720763,5957 -199941,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1,0,0.119469345,20065 -199947,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.11423945,20435 -199950,COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.14751458,17968 -199973,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.19749816,14211 -199983,CC1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2)CC1,0,0.11234684,20559 -200000,Cc1cccc(OCC(=O)NCCCNC(=O)c2cccnc2)c1,0,0.07534454,22598 -200005,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1ccccn1,0,0.108768165,20805 -200021,CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.8364774,282 -200039,CC1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.0849426,22198 -200055,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)c(C)c1,0,0.09171822,21826 -200120,COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.29620558,8962 -200129,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.09031123,21905 -200153,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.1543645,17454 -200175,COc1ccc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.12986541,19250 -200181,Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccco1,0,0.26976588,10088 -200188,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccc(Cl)cc1)C1CC1,0,0.16568895,16590 -200190,O=C(Nc1ccc(Cl)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.17782427,15633 -200191,Cc1cc(C)cc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.08003037,22411 -200193,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1,0,0.16855255,16339 -200212,O=C(O)c1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccco2)c1,0,0.16566375,16594 -200214,CN1CCN(C(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)CC1,0,0.08327834,22273 -200217,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.08678562,22096 -200238,Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.10047483,21304 -200240,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.27866417,9708 -200242,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1,0,0.15550323,17374 -200246,C/C(CC(=O)NCc1ccco1)=N\NC(=O)c1ccc(Cl)cc1Cl,0,0.16658016,16512 -200256,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1ccccc1Cl,0,0.12070907,19974 -200261,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C1CC1,0,0.097380355,21482 -200269,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.25268242,10918 -200272,Cc1cc(C)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.14311327,18318 -200274,CC1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.255704,10778 -200284,COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.17720781,15677 -200300,COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.12354231,19727 -200306,CCOc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.1252233,19596 -200307,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.07929392,22436 -200312,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(C)cc1,0,0.06886673,22791 -200333,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)no1,0,0.41783988,5202 -200341,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c1,0,0.103221916,21106 -200349,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1,0,0.07931422,22435 -200353,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1ccccc1,0,0.21834573,12876 -200359,Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c(C)c1,0,0.2334172,11961 -200368,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1,0,0.7109708,1016 -200371,COc1ccccc1CC(=O)NNC(=O)c1ccco1,0,0.11440589,20424 -200381,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Br)cc1,0,0.09584519,21590 -200383,Cn1nnnc1SCC(=O)NC1CCCC1,0,0.107254736,20897 -200385,COc1cc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC,0,0.57903284,2370 -200392,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.13954358,18559 -200407,Cn1nnc2cc(C(=O)Nc3ccccc3F)ccc21,0,0.19011752,14734 -200426,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccccc1,0,0.1456809,18114 -200432,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.14508013,18171 -200434,Cc1ccccc1C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1,0,0.10713028,20906 -200438,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC,0,0.055630013,23088 -200447,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.09292838,21759 -200449,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.078537285,22476 -200455,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1,0,0.087943725,22045 -200469,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(Cl)cc1Cl,0,0.18427198,15180 -200488,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.26463944,10341 -200511,O=C(NCc1ccccc1Cl)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.14981085,17804 -200521,COc1ccc(C(=O)NC2CCN(CC(=O)N3CCCCC3)CC2)cc1,0,0.09804989,21449 -200535,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccco1,0,0.14925551,17848 -200541,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)N1CCCCC1,0,0.16725372,16462 -200576,Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11169201,20600 -200581,Cc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.122291215,19838 -200591,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1,0,0.20223638,13907 -200601,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.14360468,18272 -200617,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1,0,0.10914138,20779 -200618,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.1098582,20729 -200619,COc1cc(C(c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC,0,0.1384469,18642 -200623,Cc1cc(C)c(NC(=O)c2cccs2)c(C)c1NC(=O)c1cccs1,0,0.58935803,2238 -200632,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1,0,0.11095761,20644 -200634,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1OC,0,0.04017083,23247 -200643,COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NC2CCCCC2)c1,0,0.22846185,12251 -200658,COc1ccc(C(c2nnnn2C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07731847,22528 -200663,CCCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,0,0.038460344,23258 -200667,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C,0,0.2166807,12985 -200693,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccccc1,0,0.16782792,16401 -200694,CCOC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11064572,20671 -200698,COc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.21041189,13347 -200701,CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1C1CC1,0,0.1353451,18863 -200703,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.15792319,17189 -200722,CC(C)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.0808174,22370 -200725,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1,1,0.82078433,340 -200728,Cc1ccc(S(=O)(=O)N2CCCCC2)c2nsnc12,0,0.3143356,8236 -200741,COc1ccc2cc(S(=O)(=O)NCc3cccnc3)ccc2c1,0,0.39503452,5778 -200747,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.16677006,16501 -200758,Cc1cc(C)cc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c1,0,0.1730594,15983 -200765,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)no1,0,0.07517504,22602 -200774,CC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.0503864,23145 -200805,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NC1CCCC1,0,0.043397143,23218 -200810,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.13496675,18889 -200831,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.13369402,18984 -200836,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c(C)c1,0,0.1186631,20135 -200840,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1C,0,0.1190925,20094 -200841,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.08234967,22309 -200845,Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1,0,0.09835511,21428 -200847,CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.08035853,22395 -200860,CCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.28352267,9486 -200927,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.15557706,17367 -200931,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCCC2)C(C)C)cc1,0,0.046245895,23189 -200932,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.06992023,22763 -200945,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.19672297,14274 -200955,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccs2)c1,0,0.28009394,9639 -200960,CCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.18089141,15412 -200962,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)cc1C,0,0.1727233,16021 -200977,COc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccn2)n1,0,0.18742675,14944 -200981,COc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)cc1,0,0.14066549,18480 -200988,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.15009114,17781 -200989,N#Cc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.09300544,21753 -200991,CSc1nsc(SCC(=O)Nc2ccc(O)c(C(=O)O)c2)n1,0,0.11046862,20679 -201006,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCCc1ccccc1,0,0.060667474,22980 -201025,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1nccs1,0,0.08368062,22255 -201036,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(C)=O)c2)c1OC,0,0.14430623,18225 -201040,Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.07180185,22707 -201046,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1C,0,0.19487007,14399 -201064,COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,1,0.34882686,7078 -201065,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.1716865,16109 -201071,Cc1ccc(NC(=O)C(=O)NCCCN2CC(C(=O)O)CC2=O)cc1,0,0.10678357,20926 -201072,COc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1,0,0.19702777,14249 -201077,COc1ccc2[nH]cc(CCNC(=O)CS(=O)(=O)Cc3ccccc3)c2c1,0,0.12227313,19842 -201101,CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.18143101,15359 -201103,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1,0,0.13867569,18621 -201107,CC1CCCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)C1,0,0.07407536,22637 -201108,COCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.08891376,21983 -201118,Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.06076721,22978 -201124,Cc1cccc(C)c1NC(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.13378799,18978 -201129,CC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1,0,0.44395897,4601 -201138,CC1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.16960964,16255 -201144,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.0859944,22137 -201148,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11542314,20355 -201152,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.16281007,16822 -201163,Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C)s1,0,0.13773558,18693 -201165,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1,1,0.32080114,8002 -201185,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1C,0,0.14346747,18287 -201190,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccn1,0,0.102979004,21125 -201191,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.15005672,17783 -201200,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.17141204,16131 -201218,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccncc2)cc1,0,0.1021494,21181 -201254,CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.07859365,22470 -201257,COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.11521484,20374 -201272,COCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.09144799,21841 -201279,CCCn1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09574239,21597 -201286,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.18921886,14816 -201291,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(C)cc1,0,0.081229106,22353 -201294,CC1CCN(C(=O)CSc2nnc(-c3cccs3)o2)CC1,0,0.037760627,23263 -201298,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.09139836,21845 -201299,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1F,0,0.0870396,22086 -201309,COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC,0,0.3222884,7940 -201349,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2,0,0.31549588,8197 -201350,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C,0,0.4303081,4894 -201352,N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.38289413,6078 -201364,Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.15180208,17661 -201365,CC(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.1834628,15237 -201371,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.10529507,21002 -201396,COc1ccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)cc2)cc1,0,0.12332796,19745 -201402,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.12382515,19705 -201407,Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C,0,0.11739727,20223 -201418,CCn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O,0,0.15591724,17341 -201419,O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1ccc(F)cc1,0,0.09881999,21408 -201427,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.08985831,21930 -201434,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.08531772,22176 -201449,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)C2CCCC2)cc1,0,0.07984607,22417 -201466,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.26493838,10325 -201475,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.17099333,16161 -201477,O=C(Nc1cccc2ncccc12)c1ccc([N+](=O)[O-])o1,1,0.95612025,7 -201480,CN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1,0,0.15595922,17336 -201492,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1Cl,0,0.30180213,8707 -201504,CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccco1,0,0.04195396,23233 -201508,CC(=O)c1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.0700324,22760 -201520,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.121455014,19911 -201530,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1Cl,0,0.34757915,7130 -201545,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1F,0,0.14026438,18517 -201549,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1C,0,0.14530788,18152 -201553,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1,0,0.10973004,20740 -201555,COc1ccc(CN(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2cccc(OC)c2OC)cc1,0,0.157705,17207 -201561,O=C(CN1CCCCC1)NNC(=O)c1cccc(Br)c1,0,0.14590193,18090 -201564,O=C(NCc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.12212503,19850 -201571,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C)c(C)c2)cc1,0,0.15331309,17538 -201592,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.13693506,18744 -201596,CC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)o1,0,0.087910615,22046 -201613,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCC(C)C2)no1,0,0.19214045,14596 -201626,CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.09840364,21427 -201627,Cn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C1CC1,0,0.063943826,22903 -201635,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.120733775,19971 -201665,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.3633677,6659 -201683,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1Br,0,0.1554088,17387 -201704,COc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.11605295,20325 -201705,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.15815803,17168 -201713,Cc1cc(SCC(=O)NC2CCCC2)nc2ccccc12,0,0.19250758,14570 -201715,O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1ccccc1,0,0.12898786,19322 -201730,COc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.092027366,21811 -201755,COCCSc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.15739554,17231 -201758,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccc(Cl)cc1,0,0.43396744,4819 -201762,O=C(Nc1ccccc1N1CCOCC1)c1cc2ccccc2o1,0,0.46332458,4202 -201771,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.17552078,15812 -201777,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1,0,0.115389146,20358 -201792,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.10481499,21023 -201807,Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)no1,0,0.24842715,11137 -201817,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)nc2)cc(OC)c1OC,0,0.7404701,816 -201826,CCn1c(SC)nnc1C1CCCN(CC(=O)Nc2ccccc2N2CCOCC2)C1,0,0.06774968,22811 -201832,CCCc1ccc(S(=O)(=O)NCc2nnc(SC)n2C)cc1,0,0.14615,18069 -201839,O=C(CNCc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.19629939,14298 -201853,Cc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.0871672,22077 -201854,CCn1c(COc2ccccc2OC)nnc1SCC(=O)NC1CCCC1,0,0.07273464,22673 -201861,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.24283981,11421 -201868,CC(=O)Nc1nnc(SCC(=O)N2CCc3ccccc32)s1,0,0.213617,13151 -201885,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.15282594,17586 -201905,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16525033,16630 -201912,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3C)n2C)cc1,0,0.110468246,20680 -201915,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCC1,0,0.12542252,19580 -201926,Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.09788441,21457 -201939,O=C(N/N=C/c1cccc(O)c1)C(=O)N1CCCCCC1,0,0.2853886,9404 -201942,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12050523,19984 -201948,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.11786444,20192 -201958,CC1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1,0,0.13981426,18542 -201999,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3cccc(O)c3)nc2s1,0,0.44818017,4512 -202008,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.29866484,8865 -202010,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1,0,0.3976935,5714 -202019,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1OC,0,0.069267325,22783 -202023,COc1ccc(S(=O)(=O)NC(C)C(=O)NCC2CCCO2)cc1OC,0,0.077907406,22503 -202034,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1OC,0,0.11167207,20602 -202038,COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1F,0,0.1954283,14357 -202041,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCN1CCOCC1,0,0.12114282,19933 -202043,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.12032839,19997 -202048,Cc1cc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1,0,0.43186295,4862 -202050,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1OC,0,0.087247916,22074 -202051,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)c1,0,0.43266487,4845 -202057,O=C(NCc1ccc(F)cc1)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,0,0.20585075,13674 -202059,CC(=O)Nc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.11337031,20486 -202090,CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C,0,0.306442,8536 -202113,CCC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,0,0.049771767,23157 -202119,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CCCC1,0,0.06496601,22876 -202129,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CCCC1,0,0.11599208,20329 -202165,CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.06421645,22896 -202180,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.10138465,21239 -202186,N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.17085508,16172 -202208,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,0,0.44068643,4665 -202213,O=C(NC(=S)Nc1cccnc1)c1ccccc1,0,0.17624907,15752 -202268,COc1ccc(-c2sc3ccccc3c2C#CCO)cc1,0,0.8030983,416 -202270,COc1ccc(-c2oc3cccnc3c2C#CCO)cc1,0,0.8210831,335 -202285,CCC(C)(O)c1[nH]c2ccc(C#N)cc2c1C,0,0.37879503,6194 -202290,Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)ccc12,0,0.44559205,4580 -202298,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.23302834,11981 -202299,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.26398334,10371 -202302,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.274406,9897 -202315,CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.5251158,3155 -202319,COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.113720044,20466 -202329,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)no1,0,0.09934116,21367 -202339,Cc1ccc(-c2ccc(C(=O)NCCCNC(=O)c3cnccn3)o2)cc1Cl,0,0.34959152,7054 -202342,Cc1ccc(C(=O)NCCNC(=O)COc2ccc(C)c(C)c2)cn1,0,0.12309643,19763 -202350,CCc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.24115784,11507 -202359,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.064948626,22878 -202377,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,0,0.12688413,19471 -202381,COc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1,0,0.22208907,12638 -202418,O=C(NC(=S)NCc1cccnc1)c1ccccc1F,0,0.14281575,18339 -202420,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.121291675,19920 -202431,Cc1cc(NC(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1,0,0.1713859,16135 -202432,Cc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1Cl,0,0.23291412,11991 -202435,COc1cc(COC(=O)c2cnc(C)cn2)c(OC)cc1Br,0,0.44387797,4604 -202445,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.05535332,23092 -202448,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1C,0,0.08561146,22156 -202477,COc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.18914394,14817 -202478,COc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1,0,0.53242093,3043 -202495,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.20869899,13464 -202526,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F,0,0.3032913,8659 -202538,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(Br)o2)cc1,0,0.12967083,19265 -202539,COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC,0,0.064103544,22901 -202555,COC(=O)CCCCC(=O)OC,0,0.15829925,17158 -202560,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CC3)CC2)cc1,0,0.14083841,18470 -202601,NC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1,0,0.09647495,21553 -202613,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(OC)cc1,0,0.1653695,16617 -202619,CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.09735159,21485 -202629,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1Br,0,0.2197612,12782 -202649,CC1CCCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C1,0,0.17916507,15544 -202651,O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)c2cccs2)CC1,0,0.14948185,17831 -202669,O=C(CN(C(=O)c1csnn1)c1ccccc1C(F)(F)F)NCc1ccccc1,0,0.17669703,15709 -202679,COc1ccc(NC(=O)c2coc(C)c2)cc1,0,0.2703315,10066 -202709,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1OC,0,0.15653758,17292 -202712,COc1cccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)c1,0,0.17139055,16133 -202723,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.269772,10086 -202725,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.26768613,10189 -202736,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.16907963,16307 -202747,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08191975,22327 -202748,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1,0,0.12494017,19618 -202750,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08052674,22390 -202755,COc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1OC,0,0.08360049,22258 -202756,CC1CCCC(C)N1C(=O)CSc1ccc(-c2ccc3c(c2)OCCO3)nn1,0,0.165802,16583 -202757,COc1ccc(C)cc1NC(=O)CSc1nnnn1C1CCCC1,0,0.123052225,19767 -202760,Cc1ccccc1NC(=O)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.13327402,19016 -202765,COc1cccc(C(=O)OCCNC(=O)c2cccnc2)c1,0,0.14341353,18290 -202783,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.16467248,16674 -202820,Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.5362845,2982 -202823,O=C(NCC1CCCO1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.0667076,22835 -202836,Cc1ccoc1C(=O)N1CCN(C(=O)c2occc2C)CC1,0,0.15009792,17780 -202837,O=C(CSc1ncccn1)N1CCCC1,0,0.06757963,22817 -202841,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.094121516,21693 -202842,CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1,0,0.12772223,19411 -202843,COc1ccc2cc(S(=O)(=O)N3CCCC3)ccc2c1,0,0.27085888,10043 -202894,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(Cl)cc1Cl,0,0.15850106,17150 -202896,O=C(COC(=O)c1ccccn1)Nc1nc(-c2ccccc2)cs1,0,0.16220868,16858 -202908,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cccc(O)c1,0,0.12079275,19963 -202943,COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc3ccccc23)c1,0,0.12764588,19417 -202952,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.18672635,15002 -202960,CN(C(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.31567404,8191 -202969,Cc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1,0,0.24140029,11496 -202992,CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.11325324,20498 -203016,Cc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1,0,0.32158583,7970 -203034,CC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1,0,0.10223619,21173 -203043,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.07858993,22471 -203060,O=S(=O)(NCc1cccnc1)c1ccc(Cl)c2ccccc12,0,0.43995467,4686 -203061,COc1ccc(OCC(=O)NC2CCCCCCC2)cc1,0,0.13860609,18626 -203065,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.16911131,16303 -203085,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3o2)no1,0,0.35264167,6973 -203088,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.582003,2330 -203100,COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.106907636,20919 -203111,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.09707305,21506 -203113,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1,0,0.08896175,21981 -203116,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1nccs1,0,0.08658965,22109 -203138,O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.12756214,19424 -203153,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCCO1,0,0.13482293,18899 -203168,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.09055861,21895 -203201,CCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N,0,0.5067558,3432 -203207,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1Br,0,0.34788743,7123 -203213,COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1,0,0.34094578,7332 -203222,CCOc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1OC,0,0.14368442,18269 -203231,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.102648795,21145 -203245,O=C(CSc1nc2ccccc2nc1N1CCOCC1)Nc1ccccc1F,0,0.5429342,2885 -203248,CN(CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)CCc1ccccc1,0,0.4412908,4652 -203264,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCCc1ccccc1,0,0.14666155,18036 -203285,Cc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12,0,0.030479422,23282 -203292,Cc1cccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.5639094,2572 -203293,CSc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.42043525,5146 -203300,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1,0,0.25356874,10870 -203315,CCC1CCCCN1C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.38471827,6029 -203316,O=C1NCCN1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.11866444,20134 -203319,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(C(C)=O)cc3)c(C)o2)c1,0,0.20984514,13383 -203321,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(C)=O)c3)c(C)o2)c1,0,0.21405888,13129 -203332,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1,0,0.5047142,3458 -203340,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1,0,0.34944007,7058 -203342,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)=C2)cc1,0,0.4056242,5497 -203350,CN1C(C(=O)Nc2ccc(F)cc2F)=CC(c2cccs2)=NS1(=O)=O,0,0.2851599,9415 -203353,CCOC(=O)c1cc(S(=O)(=O)NC2CCCCC2)cn1C,0,0.14425205,18229 -203356,CC1CC(C)CN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1,0,0.063692994,22905 -203375,Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N(C)c1ccccc1,0,0.32004818,8031 -203386,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06912267,22787 -203393,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.15562098,17364 -203398,O=C(Nc1ccccc1Br)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.1378565,18686 -203403,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.14778739,17947 -203405,Cc1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.16865872,16330 -203410,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C,0,0.29693776,8929 -203412,Nc1ncc(Br)cc1S(=O)(=O)NC1CCCCC1,0,0.23900032,11641 -203460,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cccc(Cl)c1,0,0.417992,5197 -203471,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.04147683,23240 -203481,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.158128,17174 -203508,COc1cccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.21896031,12830 -203513,Cc1nn(CC(=O)N2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.083233505,22280 -203514,Cc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.0964406,21557 -203518,CCC(C(=O)NCCc1ccc(C)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.18130045,15376 -203521,CCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1,0,0.5179944,3265 -203522,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1F,0,0.5260725,3143 -203524,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2C)c1,0,0.13074282,19193 -203543,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1,0,0.22510183,12457 -203545,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1,0,0.21554899,13047 -203549,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1,0,0.11273791,20535 -203550,COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1,1,0.2811258,9574 -203556,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.25350723,10872 -203577,CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.29916194,8838 -203580,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1OC,0,0.14888732,17872 -203590,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.12982361,19252 -203606,COc1ccccc1CNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.0910408,21864 -203614,Cc1nnc(N2CCCC(C(=O)NCc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12,0,0.6029682,2073 -203615,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC,0,0.30261552,8678 -203622,O=C1Cc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CCC3,0,0.24661183,11223 -203623,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)c4ccccc4)cc1c32,0,0.31269237,8285 -203628,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ncccc3C)C2)c(C)n(C)c1C,0,0.26126286,10489 -203633,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccccc2)c(C)n(C)c1C,0,0.21920191,12815 -203647,COc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1,0,0.13466692,18911 -203648,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCCCC1,0,0.09103449,21866 -203660,CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)cc3)ccc2c1=O,0,0.2098507,13382 -203666,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.11236715,20558 -203670,COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.0724872,22683 -203672,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)c1,0,0.115325615,20363 -203681,CCc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.53838485,2949 -203695,Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1N,0,0.45998812,4268 -203703,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CC3)cnn2-c2ccc(Cl)cc2)CC1,0,0.15612538,17320 -203711,CCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.1896017,14785 -203721,COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)no2)cc1,0,0.687816,1217 -203745,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1F,0,0.17717162,15682 -203752,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.15882611,17121 -203761,Cc1cc2c(cc1S(=O)(=O)N(C)C1CCCCC1)OCC(=O)N2,0,0.17954041,15508 -203762,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.34327504,7256 -203777,Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c1,0,0.21146518,13283 -203793,CCOc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1,0,0.46488768,4171 -203796,CC1CCN(S(=O)(=O)c2ccc3nc(N4CCN(c5ccccc5)CC4)ccc3c2)CC1,0,0.59151703,2213 -203814,O=C(Nc1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.7168387,985 -203817,Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccco2)on1,0,0.5693786,2497 -203830,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)CC1,0,0.119480684,20063 -203844,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,0,0.28004706,9641 -203846,COc1ccc(OC)c(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.24364617,11380 -203848,O=C1COc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2N1,0,0.07243585,22685 -203875,CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C(C)C,1,0.5713276,2464 -203884,CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1,0,0.35675898,6849 -203907,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.13099927,19174 -203911,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1,0,0.17853343,15592 -203928,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.085805215,22147 -203930,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.04266684,23229 -203945,Cc1cccc(C)c1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.18517224,15117 -203946,Cc1cc(C)cc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1,0,0.27848935,9715 -203947,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccc(F)cc1,0,0.2115423,13281 -203954,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccc(C)cc2)CC1,0,0.38663685,5971 -203968,COc1ccccc1CNC(=O)c1ccccc1C(=O)NC(CC(C)C)C(=O)NCc1ccccc1OC,0,0.3096798,8429 -203969,COc1cccc(CNC(=O)CCNC(=O)c2ccc(Br)o2)c1,0,0.06741583,22822 -203972,C=CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21,0,0.19441102,14436 -203973,COc1cc(C(=O)NCCC(=O)NCc2c(F)cc(F)cc2F)cc(OC)c1OC,0,0.14817306,17922 -204005,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1,0,0.37288344,6361 -204019,CCN1CCN(C(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1,0,0.1307085,19195 -204036,Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccccc2)c1C(=O)N1CCCC1,0,0.13748442,18709 -204069,CC1CC(C)CN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)C1,0,0.14333212,18301 -204072,O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)NCCCN1CCOCC1,1,0.6112889,1974 -204086,COc1ccc(NC(=O)CSc2nc3ccncc3[nH]2)c(OC)c1,0,0.3075662,8493 -204087,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCc1ccccn1,0,0.19422558,14445 -204094,CCCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1,0,0.19875495,14129 -204127,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(F)cc1,0,0.12131634,19917 -204144,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1,0,0.31303352,8272 -204146,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)c1,0,0.21165612,13269 -204150,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.15227224,17625 -204171,Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1,0,0.18796541,14907 -204175,O=C(NC1CCCCCC1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.26496437,10323 -204185,CC(C)C(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccc(F)cc1,0,0.12780531,19405 -204191,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.15578766,17353 -204203,Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)NCCN3CCOCC3)cc2)Sc2ccccc21,1,0.9210065,41 -204205,Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.12299299,19772 -204221,CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.57811314,2385 -204223,CCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C,0,0.12408052,19683 -204225,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.20110644,13975 -204231,CCOC(=O)C1CCN(C(=O)c2cc3cc4ccc(C)cc4nc3o2)CC1,0,0.21781792,12922 -204250,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.120906346,19953 -204269,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCCC(C)C3)cc2CC1C,0,0.05084031,23138 -204271,C=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.13623154,18791 -204275,CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.14768401,17957 -204280,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)c(F)c1,0,0.058335476,23034 -204300,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCC(C)c4ccccc4)CC3)cc2NC1=O,0,0.1027455,21136 -204308,O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(O)c(O)c1,0,0.40672642,5476 -204334,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.12443084,19660 -204341,Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(Cl)c1,0,0.4976902,3594 -204342,O=C(Nc1ccc(Br)cc1Br)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.41097403,5353 -204343,O=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.22161621,12673 -204358,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.48030072,3870 -204363,Cc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1C,0,0.09712806,21503 -204370,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.087526344,22065 -204373,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)C1,0,0.056018997,23080 -204379,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.10427691,21058 -204382,Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.1921114,14599 -204387,CC1CCCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.046841275,23186 -204391,COc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1,0,0.058808934,23023 -204402,CCn1c(=O)c(CCC(=O)NCC2CCCO2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.14392056,18250 -204409,COc1cc(C)nc(NC(=O)NC(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.4680166,4109 -204412,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1,0,0.21278295,13202 -204416,COC(=O)c1ccn(CC(=O)NC2CCCCC2)n1,0,0.10662772,20936 -204418,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(C)cc4)n[nH]3)CC2)cc1,0,0.1740699,15907 -204432,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.11965313,20045 -204434,Cc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1,0,0.14914025,17856 -204469,CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,1,0.825618,317 -204471,CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1,1,0.9227241,40 -204484,COc1ccc(OC)c(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)c1,0,0.22882017,12235 -204497,O=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccccc1Cl,0,0.23714527,11752 -204507,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1,0,0.83185786,294 -204510,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.17207322,16067 -204526,C=CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.3159351,8182 -204535,Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1,1,0.13640703,18779 -204543,COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.20213892,13914 -204548,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.3104103,8388 -204553,Cc1ccc2c(c1)N(CC(=O)NCCC1=CCCCC1)C(=O)c1cccnc1O2,0,0.19722834,14229 -204555,COc1cccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)c1,0,0.43929082,4703 -204570,COC(=O)c1cnc[nH]1,0,0.18468373,15152 -204581,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,0,0.5808126,2344 -204666,Cc1ccn(CC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)n1,0,0.20163834,13947 -204698,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccncc1,0,0.11816842,20168 -204710,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)cc1,0,0.28450987,9439 -204717,COc1ccc(NC2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1,0,0.16384861,16737 -204718,O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1,0,0.13641551,18777 -204719,COc1ccc(NC2CCCN(C(=O)c3ccc4nc(C)c(C)nc4c3)C2)cc1OC,0,0.44389027,4603 -204724,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.25611117,10755 -204726,Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccncc3)nc12,1,0.84708625,233 -204738,Cc1ccc(OCc2cc(C(=O)NCCn3cccn3)no2)cc1C,0,0.3226653,7925 -204747,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2occc2C)C1,0,0.28077656,9589 -204755,COc1ccc(CCN2CC(C(=O)NCc3nc4ccccc4n3C)CCC2=O)cc1,0,0.21666525,12987 -204767,O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCCC1,0,0.34985507,7047 -204769,CCC(C(=O)NCCc1ccc(OC)c(OC)c1)n1nc(C)n2c(cc3occc32)c1=O,0,0.10120342,21256 -204774,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCCN1CCOCC1,0,0.07812829,22497 -204781,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1,0,0.12653758,19499 -204782,O=C1CCC(C(=O)N2CCOCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.06778304,22810 -204783,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.09888105,21406 -204791,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.10167401,21212 -204796,O=C(COc1ccc(Cl)cc1)NC1CC1,0,0.12855223,19356 -204797,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,0,0.11613987,20315 -204801,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Br)cc1F,1,0.71814185,980 -204806,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1,0,0.17186551,16089 -204835,COc1cccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)c1,0,0.18887249,14837 -204844,O=C(CNC(=O)c1ccc(Br)o1)NCC1CCCO1,0,0.092125766,21802 -204852,COc1cccc(NC(=O)CCc2c(C)nc3nc(CNC(=O)c4cccc(F)c4)nn3c2C)c1,0,0.3301173,7682 -204867,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCc3c(C)noc3C)C2)CC1,0,0.24007092,11572 -204872,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1ccccc1Br,0,0.14207985,18385 -204882,Cc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1,0,0.23736128,11737 -204886,Cc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.17598507,15779 -204900,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCCN1CCCC1=O,0,0.23930585,11622 -204913,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C)n2)cc1,0,0.065978,22856 -204918,COc1ccc(S(=O)(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1,0,0.16416787,16713 -204923,Cc1ccc(NC2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)cc1C,0,0.46419516,4186 -204938,CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.16784824,16398 -204949,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCC(C)c2ccc(C)o2)CC1,0,0.3892314,5905 -204965,O=C(NCc1cccc(Cl)c1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.51988494,3239 -204966,COc1ccccc1CNS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.15890826,17109 -204984,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1C,0,0.23849076,11677 -204992,O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1,0,0.1858981,15068 -204993,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C,0,0.6698345,1364 -205000,Cc1cccc(OCC(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.2585441,10620 -205002,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1,0,0.086711146,22103 -205005,CN(C)c1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.08935565,21963 -205011,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.09247733,21781 -205016,CC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.074221164,22632 -205035,Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)o1,0,0.43866906,4719 -205063,NC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1,0,0.08995331,21922 -205064,O=C(NC(=S)NCCc1ccccc1)c1ccccc1F,0,0.22980191,12186 -205074,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1OC,0,0.10069705,21281 -205093,COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC,0,0.32441667,7850 -205106,CCCn1cc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c(C)n1,0,0.27514428,9860 -205107,COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.07369653,22646 -205108,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC[C@H]1CO,0,0.37411383,6331 -205112,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)cc1,0,0.09222254,21795 -205127,CC(C)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.39589345,5761 -205134,COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.41568738,5247 -205135,CC1=C(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)OCCO1,0,0.21115588,13300 -205164,CCc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.21719372,12954 -205167,Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)cc1C,0,0.24385482,11363 -205180,COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)s1,0,0.2244865,12489 -205190,CC(C(=O)O/N=C(\N)c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.19506736,14381 -205194,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1cccc([N+](=O)[O-])c1,0,0.24203473,11460 -205200,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.13597974,18808 -205220,COC1CCN(Cc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3ccc(Cl)cn23)CC1,0,0.21880183,12837 -205231,Cc1cc(C)n2nc(C(=O)N3CCCC(Nc4ccc(F)c(F)c4)C3)cc2n1,0,0.23872915,11659 -205236,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.086510934,22114 -205252,CN1N=C(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)CCC1=O,0,0.061949804,22946 -205262,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1,0,0.710731,1017 -205263,CCOc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.25128832,10988 -205268,CC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.10798272,20854 -205270,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.3780987,6216 -205277,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.1767164,15708 -205281,CCn1c(C)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.11210257,20572 -205282,COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.11964468,20047 -205305,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.35820317,6814 -205306,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1Cl,0,0.12624042,19519 -205311,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)ccc2N1C(=O)C1CC1,0,0.12622285,19523 -205324,O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1,1,0.8483058,230 -205355,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1,0,0.30904296,8450 -205362,Cc1cccc(NC(=O)CSCc2cc(=O)n3c(C)csc3n2)c1C,0,0.18857497,14858 -205368,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2F)C(C)C(=O)NC2CCCC2)cc1,0,0.10259911,21147 -205376,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1OC,0,0.10062276,21285 -205378,COCc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N,0,0.46815264,4105 -205379,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccco2)cc1OC,0,0.07582949,22579 -205394,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.2780079,9735 -205399,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.19163533,14630 -205421,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1)c1ccccc1,0,0.35898992,6796 -205424,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCCC3)ccc12,0,0.19252454,14569 -205435,NS(=O)(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.09540861,21607 -205475,Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)O2,0,0.03715566,23266 -205495,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.09799016,21453 -205499,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1,0,0.23962182,11600 -205514,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)cc1,0,0.20708431,13599 -205522,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1)Nc1nccs1,0,0.091923885,21816 -205531,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.3102589,8396 -205536,Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0,0.353795,6934 -205585,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1OC,0,0.0676141,22815 -205593,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1C,0,0.34279534,7275 -205594,COc1cccc(CN(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c1,0,0.11946318,20068 -205610,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12,0,0.23871146,11662 -205630,Cc1ccc(CNC(=O)C(CC(C)C)OC(=O)c2ccco2)cc1,0,0.17832519,15604 -205632,COc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)cc1,0,0.43520746,4786 -205635,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(F)c1,0,0.1648344,16660 -205637,Cc1ccccc1CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.119464405,20067 -205639,CCC(Oc1ccccc1OC)C(=O)N1CC(=O)Nc2ccccc21,0,0.2380137,11702 -205676,COCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)C,0,0.15091346,17731 -205678,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)nc2)cc(OC)c1OC,0,0.631861,1706 -205684,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)c1,0,0.3227166,7922 -205699,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.45813853,4305 -205703,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.14308709,18322 -205722,O=C(COc1ccccc1Cl)Nc1ccc2oc(=O)ccc2c1,0,0.31823385,8102 -205723,O=C(NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccco1,0,0.117149316,20251 -205731,COc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1Br,0,0.14538863,18145 -205740,C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12,0,0.37554133,6290 -205765,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1,0,0.18355136,15228 -205771,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccco2)CC1,0,0.10411815,21071 -205780,Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.13922332,18576 -205796,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nncs4)CC3)CC2=O)cc1,0,0.061378684,22971 -205804,CCN(CC)Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.23053981,12141 -205806,Cc1c(NC(=O)COc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.23307164,11975 -205813,COc1cccc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c1,0,0.12136243,19915 -205817,Cc1ccc(S(=O)(=O)CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.4689604,4085 -205823,Cc1cccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)c1,0,0.84434414,248 -205836,Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1,0,0.14510931,18170 -205844,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1,0,0.13306575,19031 -205865,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.51132756,3365 -205885,O=C1CC(C(=O)N2CCCc3ccccc32)CN1c1ccc(F)cc1,0,0.21690328,12977 -205888,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.10671005,20931 -205902,C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.12859671,19351 -205944,NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,1,0.6317977,1709 -205967,CCc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.31224817,8309 -205991,COc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c(F)c1,0,0.24099348,11521 -206000,O=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,1,0.5615964,2599 -206001,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.12710388,19458 -206008,CC1CCCCN1S(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.18329436,15250 -206018,CC1CCN(C(=O)CSc2nnc(-c3ccccc3F)o2)CC1,0,0.03018368,23283 -206021,COc1cc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)ccc1O,0,0.44287285,4618 -206040,C/C(=N\NC(=O)c1ccccc1O)C1CC1,0,0.21049768,13340 -206041,CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.112677835,20542 -206042,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccnc1,0,0.26284406,10425 -206043,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccccc2OC)cc1,0,0.2184623,12863 -206047,CCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.08966475,21944 -206050,Cn1ccc(C(=O)N/N=C/c2cccnc2)n1,0,0.19597973,14317 -206062,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1,0,0.13122748,19157 -206068,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.17457503,15872 -206081,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2ccccc2OC)C1=O,0,0.5374728,2965 -206088,Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1CC1CCCO1,0,0.12766181,19416 -206091,CCOc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.16658036,16511 -206096,Cc1ccnc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC(C)C)c2ccc(F)cc2)c1,0,0.1562032,17314 -206102,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C,0,0.17955653,15505 -206110,Cc1csc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2C)n1,0,0.16612162,16553 -206121,O=C(Nc1ccnn1C1CCN(C2CCCCC2)CC1)c1cccc(F)c1,0,0.16800615,16390 -206125,C#Cc1ccc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)cc1,0,0.24928702,11090 -206133,COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)O)cc1,0,0.22817214,12258 -206136,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.12338575,19742 -206137,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.08670765,22104 -206156,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.09370104,21718 -206168,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,0,0.25420693,10837 -206173,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCn1ccnc1,0,0.07900607,22452 -206182,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc2ccccc2o1,0,0.6452717,1570 -206205,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.07514883,22604 -206219,COc1ccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.103202105,21108 -206223,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1,0,0.20242937,13886 -206224,CC(C)c1nnc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)s1,0,0.1375062,18707 -206234,O=C(Nc1ccc(N2CCOCC2)cc1)c1cnccn1,0,0.20383586,13789 -206241,COc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.13507177,18876 -206260,COC(=O)c1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1C,0,0.1836694,15219 -206286,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(F)c1,0,0.22590932,12406 -206289,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccco1,0,0.14387687,18253 -206290,O=C(CSc1nnc(-c2ccccc2O)o1)N1CCCCC1,0,0.082669474,22300 -206299,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)c1,0,0.11914261,20091 -206343,CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.12458161,19648 -206349,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2)n(C)c1=O,1,0.21325862,13170 -206360,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.12134316,19916 -206365,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccccc2F)cc1,0,0.06484683,22883 -206373,O=C(Nc1nncs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12471648,19640 -206374,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.13862467,18625 -206381,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.10048691,21300 -206391,Cc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.14019923,18524 -206396,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccc(F)cc1,0,0.06970726,22772 -206402,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.109610476,20746 -206409,CC(=N\NC(=O)c1ccccc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.25288427,10906 -206410,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.4792948,3900 -206427,COC(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.101977,21187 -206432,O=C(OC(C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1,0,0.16025859,17006 -206434,CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.202855,13853 -206455,CCCC(c1nnnn1C(C)(C)CC)N1CCN(C(=O)c2ccco2)CC1,0,0.09114441,21857 -206459,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.17497465,15842 -206468,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.11868007,20132 -206479,CCc1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.18839763,14871 -206487,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC,0,0.119609796,20049 -206501,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,0,0.84552133,240 -206519,Cc1cc2c(SCC(=O)NC3CCCC3)ncnc2s1,0,0.2160214,13021 -206520,CC1CCCC(C)N1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.17363274,15940 -206526,CCc1cc2cc(C)ccc2nc1SCC(=O)NC1CCCC1,0,0.23697741,11759 -206528,COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.43459263,4799 -206531,COc1cccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c1,0,0.097320504,21487 -206535,Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCCN(C)C)cc1Cl,0,0.19882643,14126 -206553,C[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1,0,0.34532276,7193 -206556,[N-]=[N+]=N[C@@H](CCN1CC[C@H](O)CCC1=O)c1ccccc1,0,0.20545658,13698 -206581,CCOC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.22279368,12600 -206589,CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.15194675,17652 -206593,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1Cl,0,0.263895,10373 -206599,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F,0,0.081936754,22326 -206616,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23,0,0.42604595,5006 -206618,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.11774868,20200 -206638,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1,0,0.11281576,20527 -206642,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.25922683,10588 -206655,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.60861343,2013 -206658,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.10432389,21057 -206661,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)S2,0,0.2544567,10828 -206666,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.07742336,22521 -206674,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.2290995,12219 -206682,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCCC2=O)s1,0,0.2305827,12138 -206684,O=S(=O)(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.19182354,14616 -206687,CC(C)c1ccc(NC(=O)NC2(C(=O)NCc3cccnc3)CCCCC2)cc1,0,0.1829533,15272 -206691,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)c[nH]1,0,0.22393264,12526 -206726,O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1,0,0.21251096,13215 -206757,COC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)c[nH]1,0,0.14313522,18315 -206776,CCCSCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.07701869,22540 -206783,O=C(NCCc1ccccc1)C1CCCN(c2cnccn2)C1,0,0.20786627,13539 -206794,COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1cccc(C(=O)O)c1,0,0.10035728,21311 -206805,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.13209304,19096 -206808,Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,1,0.6952517,1146 -206818,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.094538726,21668 -206829,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2CC1C,0,0.19138409,14646 -206835,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCc3ccccn3)c(=O)c21,0,0.3207682,8004 -206840,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)cc1,0,0.3207915,8003 -206852,COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC,0,0.7203128,963 -206857,O=C(Nc1ccc(F)cc1F)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.15840302,17155 -206869,CC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,0,0.12759086,19422 -206893,COc1ccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c(OC)c1,0,0.16910633,16305 -206899,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1,0,0.18105057,15400 -206903,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC2CCCC2)c(C)o1,0,0.08191274,22328 -206909,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.4143449,5277 -206935,Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.19666027,14277 -206953,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.29219517,9116 -206958,COc1ccccc1C(=O)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.3105807,8378 -206970,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(C)cc1)C2,0,0.4453594,4582 -206984,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.08979053,21937 -206992,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3F)cc2)co1,0,0.65815985,1455 -206996,CCN1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1,0,0.27053174,10058 -207007,CSc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.1648339,16661 -207015,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccccc1Cl,0,0.20910503,13442 -207031,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(Cl)c1,0,0.25811088,10639 -207036,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)ccc21,0,0.37271398,6367 -207051,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.3839017,6046 -207064,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1,0,0.09570054,21598 -207089,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.15450831,17444 -207095,Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,0,0.9063661,68 -207097,CC(C)(C)n1nc2c(c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)CS(=O)(=O)C2,0,0.20633213,13640 -207100,N#C/C(=C\c1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1,0,0.42479366,5040 -207105,Cc1c(NC(=O)c2csc3c2CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.1248901,19623 -207150,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccccc1F,0,0.093870744,21706 -207153,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)CC1C,0,0.14236592,18367 -207155,O=C(CNS(=O)(=O)c1cccs1)NCCc1ccc(Cl)cc1,0,0.13692585,18745 -207162,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1,0,0.070597604,22740 -207169,O=C(NCc1ccccc1Cl)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.6887977,1207 -207192,CC1CCCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)C1,0,0.04819093,23170 -207208,COc1ccc(CNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1,0,0.10800743,20851 -207210,COc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.1479451,17936 -207218,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)(C)C)CC2)c1,0,0.7700661,594 -207228,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.16432835,16699 -207255,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.15135388,17697 -207258,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCOCC2)C1=O,0,0.07464823,22620 -207259,CC(C)C1Nc2ccc(C(=O)NCCCN3CCOCC3)cc2NC1=O,0,0.07257387,22681 -207269,O=C(NCCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.14427374,18227 -207270,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc12,0,0.32770863,7758 -207312,Cc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.06923469,22784 -207315,CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.089057446,21974 -207323,CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1,0,0.5697479,2493 -207336,CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.40155032,5611 -207340,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1,0,0.082094856,22315 -207344,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccn5)n4n3)CC2)c1,0,0.11860283,20138 -207351,COc1cccc(CNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c1OC,0,0.2892598,9252 -207355,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)cc1,0,0.20817749,13509 -207364,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OC,0,0.048222158,23169 -207377,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.23131691,12086 -207385,COc1cccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.18696745,14983 -207417,CCc1ccc2oc(C(=O)Nc3nonc3CC)c(C)c2c1,0,0.30998352,8409 -207431,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.2618641,10464 -207464,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.5040076,3473 -207470,CCOc1ccc(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.18204354,15320 -207471,Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.18381752,15208 -207472,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)cn1C,0,0.19529198,14370 -207489,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2)N1CCOCC1,0,0.16041829,16996 -207517,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(Cl)c1,0,0.4177835,5203 -207539,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(N)c2)cc1,0,0.4486788,4500 -207561,COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)CC2)cc1,0,0.30632243,8539 -207571,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N3CCCC3)nc(C)n12,0,0.1399213,18537 -207582,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCCC2=O)s1,0,0.32454744,7847 -207601,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.055761926,23085 -207607,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1C,0,0.2430086,11408 -207611,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(C)c1,0,0.33890665,7401 -207624,O=C(Nc1ccc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1)C1=CSCCO1,0,0.20443127,13754 -207626,CCOC(=O)C1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.08495917,22197 -207628,O=C(Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2sccc21)NCC1CCCO1,0,0.20246328,13881 -207632,COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.21985878,12779 -207635,COc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.15730585,17238 -207637,COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13036264,19224 -207640,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)cc1,0,0.23042332,12150 -207642,CC(=O)c1ccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)cc1,0,0.32203555,7951 -207645,CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cn1C,0,0.18213448,15317 -207656,COc1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)c(OC)c1,0,0.69873637,1111 -207659,CCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.14938934,17837 -207667,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(Cl)cc1,0,0.14143719,18432 -207672,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OC,0,0.23287737,11996 -207687,COc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.109250166,20767 -207691,CCOc1cc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)c(OCC)cc1-n1cnnn1,0,0.080878876,22365 -207698,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.14979981,17806 -207711,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.5693212,2498 -207724,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1,0,0.038560953,23256 -207746,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1cccc(F)c1,0,0.18403396,15193 -207751,CC(C)C1N(C(=O)N(C)C)CCN1S(=O)(=O)c1ccccc1,0,0.14879069,17876 -207763,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.14157894,18423 -207770,COc1ccc(N2CC(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)cc1,0,0.16198792,16880 -207791,CC(C)Oc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.23325256,11967 -207803,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC(C)CC3)nc(C)n12,0,0.07763891,22511 -207806,CCOc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.20591253,13671 -207819,CC(C)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.14358227,18276 -207822,COc1cc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc(OC)c1,0,0.13744894,18711 -207823,COc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c(OC)c1,0,0.109408185,20756 -207837,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCc4cccs4)nc(C)c3c2C)cc1,0,0.10129781,21250 -207838,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(F)cc1,0,0.28635707,9361 -207847,CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1cccs1,0,0.12161779,19897 -207853,Cc1ccc(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1,0,0.16553433,16603 -207859,Cc1nnc2c(N3CCN(C(=O)c4ccco4)CC3)nc3ccccc3n12,0,0.32356712,7887 -207865,COc1ccc(-c2noc(N3CCC(C(=O)N(C)c4ccccc4C)CC3)n2)cc1,0,0.4739512,4001 -207875,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)OCC(=O)N2,0,0.25030962,11036 -207895,Cc1ccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.3195529,8051 -207900,O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2ccco2)on1,0,0.52499074,3160 -207902,CCCc1cc(C(=O)Nc2ccc(CC)cc2)no1,0,0.28764853,9311 -207908,CN(C)Cc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.48595503,3778 -207919,COc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC,0,0.06312401,22915 -207927,CCOc1ccc(CCNC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1OCC,0,0.24206942,11458 -207937,O=C(COCc1cc(-c2cccs2)on1)NC1CCCCC1,0,0.113776915,20460 -207940,Cc1ccc2c(c1)N(CC(=O)NCCCN1CC(C)CC(C)C1)C(=O)c1cccnc1O2,0,0.15072882,17744 -207956,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1C,0,0.5544458,2689 -207977,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC,0,0.24110582,11511 -207991,O=C(Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O)NCCc1ccccc1,0,0.12724848,19447 -207996,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.16174375,16897 -208001,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)cc2CC1C,0,0.15291078,17579 -208005,COc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1,0,0.5522546,2737 -208014,O=C(c1cc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.31044167,8385 -208019,CSc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.095390834,21610 -208023,COc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(OC)cc3OC)c2)cc1,0,0.6625004,1419 -208037,Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.6135499,1939 -208040,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3cccc(C)c3C)CC1)CCO2,0,0.33840403,7411 -208057,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C)nc2n1,0,0.11076647,20660 -208076,CSc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.1910308,14675 -208085,Cc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.44646367,4549 -208086,CC1CCCC(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1C,0,0.11922004,20082 -208090,CCCCCc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1,0,0.41500401,5265 -208096,Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)on1,0,0.52117795,3212 -208106,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,0,0.18515483,15118 -208117,CN1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.11411229,20441 -208120,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1Cl,0,0.15179968,17662 -208129,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1F,0,0.19184613,14613 -208133,O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)NCc1ccccc1,0,0.38799366,5939 -208136,Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCC1,0,0.38100252,6128 -208140,CC1CCCC(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1C,0,0.23726504,11748 -208181,CCCN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.2545269,10825 -208185,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Cl)cc1,0,0.16692814,16490 -208215,Cc1ccc(CNC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.089562014,21952 -208237,Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.34056234,7341 -208256,COc1ccc(CC(=O)NNC(=O)c2ccco2)cc1,0,0.118497625,20141 -208278,COc1cccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.29945663,8824 -208282,CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)ccc21,0,0.12364277,19717 -208283,CC1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.22022314,12758 -208284,CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.31605697,8176 -208286,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.16922256,16299 -208293,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1,0,0.22662494,12352 -208295,CC(C)CN(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.060165916,22994 -208318,C1CCC2CCCCC2C1,0,0.20871554,13462 -208333,COc1cccc(CNC(=O)CCn2c(=O)c3cccn3c3cccnc32)c1,0,0.21011566,13361 -208337,CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C)c(Cl)c1,0,0.56388134,2573 -208341,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.45765013,4317 -208345,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,0,0.48494816,3798 -208353,CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c1,0,0.16908789,16306 -208365,O=C(Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1)C1=CSCCO1,0,0.35473743,6908 -208374,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1,0,0.06809956,22801 -208375,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCCC2)cc1,0,0.28322974,9499 -208380,COc1cccc(NC(=O)NC2(C(=O)N3CCN(C)CC3)CCCCC2)c1,0,0.15390804,17489 -208386,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.23465218,11896 -208395,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)cc1,1,0.06540443,22868 -208396,COc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCC3C)c(C)o2)cc1OC,0,0.061567597,22961 -208403,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccs2)cc1,0,0.15341824,17527 -208405,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.2974805,8899 -208407,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4cccs4)nc(C)c3c2C)cc1,0,0.10047196,21305 -208417,Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.22594316,12403 -208421,COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1,0,0.6982522,1116 -208460,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.13974321,18547 -208472,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.23679714,11772 -208479,Cc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1,0,0.23655899,11783 -208483,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCC2(CC1)OCCO2,0,0.09578579,21595 -208510,CC1CC(C)CN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.049805056,23156 -208513,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.12724806,19448 -208515,CCOc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.14976992,17809 -208517,C=CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.2538632,10855 -208535,CCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.14244808,18362 -208536,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1,0,0.28617334,9367 -208553,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCCC1,0,0.11774688,20201 -208556,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2C)c1,0,0.21240492,13226 -208564,Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1,0,0.15637153,17302 -208566,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CCCC3=O,0,0.27064598,10051 -208578,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCc1ccccc1,0,0.3177218,8130 -208579,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCc1ccc(F)cc1,0,0.110273264,20697 -208587,COc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.16984738,16240 -208616,CCCN(CCC)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.12420858,19668 -208647,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1,0,0.13842508,18644 -208668,Cc1ccc2oc(C(=O)NCCC3CCCCO3)c(C)c2c1,0,0.23869652,11663 -208671,Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1,0,0.22848424,12249 -208696,CSc1ccc(C(=O)C2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.09634551,21565 -208701,COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21,0,0.36375707,6635 -208702,O=C(NCc1ccco1)c1ccc2nccnc2c1,0,0.14722756,17992 -208705,Cc1ccc(S(=O)(=O)CC(=O)NC(C)c2ccccc2)cc1,0,0.17414302,15900 -208710,CC1CCCN(C(=O)COc2ccc3c(c2)OCO3)C1,0,0.044319134,23211 -208713,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCSCC1,0,0.34780556,7126 -208716,O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ncc[nH]2)CC1,0,0.10846976,20819 -208726,COc1ccccc1CNC(=O)CS(=O)(=O)Cc1ccccc1,0,0.12647988,19504 -208731,CCCc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)no1,0,0.19071583,14697 -208735,CC(=O)CCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.05184133,23128 -208738,C#Cc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.09694283,21518 -208745,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CC3CCCO3)c(=O)n2c1,1,0.9597974,5 -208746,CC1CCC(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.1092291,20768 -208776,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CC(C)(C)CC(C)(C)C2)cc1OC,0,0.061400566,22969 -208777,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1cccc(F)c1,0,0.12678628,19482 -208779,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1OC,0,0.17103657,16160 -208796,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cn1C,0,0.20511204,13717 -208803,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]c2=S)c1,0,0.18132184,15372 -208808,Cc1ccc(NC2CCCN(C(=O)c3snnc3C)C2)cc1C,0,0.15571886,17358 -208817,O=C(c1ccsc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.07534927,22597 -208821,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(C(C)CSC)CC1,0,0.12148091,19908 -208841,CC(NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)C1CCCO1,0,0.5082294,3411 -208842,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3)C2)cc1,0,0.33887997,7402 -208855,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.5256155,3147 -208861,Cc1ncoc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.3087251,8466 -208875,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.13223189,19085 -208883,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)nc12,0,0.37360328,6342 -208910,Cc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)nn1C,0,0.118441276,20146 -208917,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.43986705,4689 -208919,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccco1,0,0.18889238,14836 -208920,CCc1cc(C(=O)N/N=C/c2ccc(O)cc2O)c2ccccc2n1,0,0.84644604,238 -208931,CCN(Cc1cnn(C)c1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.3737398,6338 -208933,CSc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1,0,0.2699762,10078 -208936,COc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,0,0.30284205,8672 -208937,Cc1ccccc1C(=O)NC(=S)NC1CCS(=O)(=O)C1,0,0.12969221,19264 -208940,Cc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1C,0,0.21707623,12964 -208941,Cn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.4716297,4041 -208945,COc1ccc(N2CCN(C(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1,0,0.21575585,13035 -208966,COc1ccc2cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c(=O)[nH]c2c1,0,0.3088608,8458 -208976,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1,0,0.30183384,8704 -208996,CC(=O)c1ccc(OCc2cc(C(=O)N3CCN(C4CCCC4)C(=O)C3)no2)cc1,0,0.17906885,15554 -209015,CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12,0,0.29154238,9146 -209022,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N(C)Cc2ccccc2)C1,0,0.20779322,13551 -209031,CC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccn3)C2)cc1,0,0.13859758,18627 -209039,CCOc1ccc(CNC(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)cc1,0,0.39312035,5824 -209063,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCc2ccncc2)C1,0,0.15896077,17106 -209083,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)cn1,0,0.57508487,2414 -209094,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CN2CCCCC2=O)c1,0,0.16532369,16622 -209095,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.23112209,12098 -209098,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,0,0.43091786,4878 -209101,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.17489265,15852 -209107,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.09651579,21551 -209132,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCOCC3)cc12,0,0.1621591,16866 -209142,COc1cccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3C)no2)c1,0,0.27827123,9726 -209146,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccncc1,0,0.26652405,10244 -209159,O=C(NC1CCOCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.12609786,19532 -209161,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccc(O)cc2)cc1,0,0.8575059,196 -209171,O=C(COc1ccc2ccccc2c1Br)Nc1cccnc1,0,0.43441993,4808 -209187,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.18361469,15223 -209197,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.14116628,18455 -209219,COCCc1nc2ccc(C(=O)N3CCCC(CCCO)C3)cc2o1,0,0.07710367,22536 -209222,Cc1ccc(OCCN(C)C(=O)c2cc(COc3ccc(F)cc3F)on2)cc1,0,0.38546762,6005 -209233,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCCN2CCOCC2)cc(OC)c1,0,0.09682826,21529 -209237,COc1cccc(CN2CC(C(=O)NCCOc3ccccc3F)CCC2=O)c1,0,0.15010014,17779 -209245,O=C(c1ccccc1-c1ncc[nH]1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.3278348,7756 -209259,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.10660396,20940 -209260,Cc1c(C(=O)NCCN2CCOC2=O)oc2c(F)cccc12,0,0.13107103,19169 -209265,O=C(NCc1cccnc1)c1cccc(OC2CCN(Cc3ccc(CO)o3)CC2)c1,0,0.28530952,9406 -209267,Cn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1,0,0.26374215,10385 -209280,CN(Cc1nccn1C)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.12846869,19359 -209281,O=C(NCCN1CCCCC1)c1cc(COc2c(F)cccc2F)on1,0,0.17537585,15819 -209294,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccn1,0,0.36564535,6574 -209302,Cc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1,0,0.338231,7418 -209313,COc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1Br,0,0.16130099,16932 -209317,COc1ccc(OCc2cc(C(=O)NC3CCc4ccccc43)no2)c(Cl)c1,0,0.67553264,1326 -209321,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1,0,0.14540397,18143 -209325,O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.20803781,13522 -209340,O=C(c1cccc(Cl)c1)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.2516514,10970 -209364,O=C(Nc1ccnn1C1CCN(Cc2ccccc2F)CC1)C1CCCC1,0,0.14506066,18172 -209376,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c3c(n2)CCC3)cc1,0,0.1288822,19330 -209377,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.10414922,21067 -209381,CCCOC1CCCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C1,0,0.067644835,22814 -209382,CN(Cc1ccccc1Cl)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.12462227,19645 -209426,Cc1cc(C)c(C)c(OCC(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25273502,10913 -209434,O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(Cc2ccccc2)s1,0,0.31518638,8213 -209449,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(OC)cc2Cl)on1,0,0.29030287,9203 -209461,CCN(CCn1cccn1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.11434563,20429 -209466,CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.11205098,20574 -209469,O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.124610625,19646 -209481,CCOC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.14873642,17879 -209489,CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.20305148,13836 -209492,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2C)c1,0,0.18041554,15440 -209498,Cc1nn(C)cc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.17267635,16023 -209511,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.14556448,18121 -209534,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3C)cc12,0,0.50370765,3482 -209537,CC1=C(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)OCCO1,0,0.31855202,8091 -209540,COc1ccc(OCc2cc(C(=O)N3CCC(OC)CC3)no2)c2ccccc12,0,0.31144333,8341 -209574,CSc1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,0,0.14773136,17953 -209587,Cc1ccc(-c2nnc(COC(=O)c3cccs3)o2)cc1,0,0.16542216,16609 -209589,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.22436105,12501 -209610,O=C(NCCN1CCNC1=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.07704127,22537 -209636,O=C1CCNCCN1[C@H](CO)c1ccccc1,0,0.18323326,15255 -209647,CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.2000701,14049 -209650,CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.78127927,537 -209658,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.23221526,12032 -209703,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2N1,0,0.46048513,4256 -209706,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1,0,0.31891012,8074 -209712,Cc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCC(C)C2C)c1,0,0.25349718,10873 -209741,Cc1cc(OCC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.3922169,5841 -209748,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.22395301,12524 -209749,CN1C(C)(C)CC(NC(=O)c2ccco2)CC1(C)C,0,0.16188398,16886 -209750,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.12234261,19832 -209753,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC,0,0.12902443,19313 -209773,O=C(NCC1CCCO1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,0,0.36147976,6709 -209776,O=C(COc1ccc(Br)cc1)N1CCNC1=O,0,0.117088765,20256 -209778,CCc1cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C,0,0.10526619,21005 -209779,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.051187288,23136 -209792,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.24540734,11295 -209810,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NCCc1ccccc1,0,0.068258494,22798 -209814,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.24284983,11420 -209821,CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.37548593,6293 -209830,CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.082896486,22293 -209836,COc1cccc(CNC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.07606135,22567 -209855,Cc1ccccc1CC(=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.11006383,20714 -209874,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NC(C)CCc1ccccc1,0,0.17186497,16090 -209876,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1,0,0.05386978,23108 -209881,Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C(=O)N(C)C,0,0.1219489,19860 -209885,C=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1,0,0.14548256,18133 -209933,O=C(CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.14129601,18444 -209952,COc1ccc(N2C(=NC(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23200057,12044 -209957,Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3,0,0.26026756,10535 -209958,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1OC,0,0.0936104,21723 -209959,CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)CC1,0,0.1465889,18042 -209965,CC1CC(C)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.24732952,11191 -209976,CC(NC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.26033878,10531 -209981,O=C(c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1)N1CCOCC1,0,0.28025293,9626 -209983,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.1672678,16460 -209987,CCOc1ccccc1NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.14746232,17971 -209990,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,0,0.16756065,16430 -210010,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1,0,0.097260535,21491 -210012,COc1ccc(CCNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC,0,0.07049733,22746 -210017,COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccc2C1=O,0,0.46490216,4170 -210031,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)cc2oc1=O,0,0.4086962,5420 -210045,O=C(COc1ccccc1)Nc1cccc(-c2nn[nH]n2)c1,0,0.10535567,20996 -210061,COc1ccccc1N(CC(=O)NCCSCc1cccc(C)c1)S(=O)(=O)c1ccccc1,1,0.22126898,12692 -210071,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1,0,0.16772453,16411 -210076,COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.26370963,10387 -210116,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1,0,0.17561443,15807 -210123,COc1cccc2cc(C(=O)OC(C)C(=O)c3ccc(C)cc3)c(=O)oc12,0,0.43598908,4769 -210128,Cc1occc1-c1nnc(SCC(=O)NC2CC2)n1C(C)C,0,0.07147277,22714 -210129,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.16567165,16592 -210140,Cn1nccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.12933198,19293 -210141,Cn1ncc(Cl)c1C(=O)NC1CCCC1,0,0.1583226,17157 -210155,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1C,0,0.13544571,18857 -210164,O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4729726,4017 -210165,O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cccnc1,0,0.7530007,721 -210205,CCOc1ccccc1-c1nnc(SCC(=O)NC2CC2)n1CC,0,0.07807398,22500 -210218,CC(=O)Nc1cccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.0379919,23262 -210232,Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.12663983,19496 -210239,COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22263211,12609 -210244,O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(N2C(=O)CCC2=O)c1,0,0.19683483,14264 -210252,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1,0,0.6496561,1526 -210279,O=C(Nc1cccc(Br)c1)c1ccc2snnc2c1,0,0.31501424,8218 -210323,CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(c2)CCC3)n1,0,0.12086512,19957 -210349,O=C(COc1ccc(F)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.16818883,16376 -210350,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C(F)(F)F)s1,0,0.27801615,9734 -210376,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23808613,11699 -210382,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.09042816,21899 -210398,COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.28982788,9221 -210399,Cc1cc(C)cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.5422153,2894 -210411,CCOc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1425132,18358 -210415,O=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.21254541,13214 -210421,COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.17056802,16195 -210429,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.20426245,13759 -210431,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.2029199,13847 -210436,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N2CCOCC2)cc1,0,0.060679443,22979 -210445,O=C(c1ccccc1)c1ccccc1,0,0.32481748,7837 -210466,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1,0,0.18799165,14906 -210474,CCc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.16851427,16342 -210477,CCOc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.1344146,18926 -210493,CC(Oc1ccccc1)c1nnc(SCC(=O)NC2CC2)n1C,0,0.08449478,22216 -210504,COc1ccc(CCNS(=O)(=O)c2cn(C)nc2C)cc1OC,0,0.12145524,19910 -210510,COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1,0,0.26294503,10420 -210522,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)cc1,0,0.22701624,12334 -210538,O=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.25233486,10942 -210561,Cc1ccc([N+](=O)[O-])cc1,0,0.2604444,10526 -210564,O=C(c1cc(C2CC2)on1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.20640658,13633 -210578,CCC(Oc1ccc(Cl)cc1)C(=O)N1CC(=O)Nc2ccccc21,0,0.39454457,5794 -210627,Cc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19947307,14089 -210638,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(C)c1C,0,0.37652293,6260 -210658,O=C(NC1CCCN(Cc2ccccc2F)C1)c1cccs1,0,0.21767025,12930 -210678,CC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.07091207,22727 -210683,COc1ccc(CCN2CC(C(=O)N3CCSCC3)CCC2=O)cc1,0,0.09906664,21391 -210695,O=C(c1cc(Cl)ccc1F)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,0,0.4383253,4724 -210703,COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccccn4)cc3o2)cc1OC,0,0.17631063,15749 -210706,CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.061838906,22949 -210709,O=C(c1ccccc1Cl)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.11030419,20695 -210712,CCc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)n(C)n1,0,0.16686705,16494 -210735,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.18629599,15042 -210758,COCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21425763,13120 -210759,Cc1noc(C)c1CSCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.3396954,7372 -210767,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.23125662,12087 -210775,COc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1OC,0,0.08368412,22253 -210794,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCOCC1,0,0.34119183,7320 -210795,O=C(c1ccoc1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.16943532,16275 -210822,CCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)CCC3)C1,0,0.17965224,15500 -210843,Cc1cc2occ(CC(=O)NC3(C)CCS(=O)(=O)C3)c2cc1C,0,0.15417862,17465 -210856,Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCC2)c1,0,0.09752475,21472 -210883,O=C(CNC(=O)c1cccs1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.374987,6311 -210891,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14205183,18388 -210920,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc[nH]1)CO2,0,0.5242264,3172 -210929,CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.14551023,18128 -210944,COc1c(/C=C2/C(=O)NC(=O)N(C)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2,0,0.40418392,5535 -210972,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c(C(=O)O)c1OC,0,0.25375545,10861 -210991,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.52849334,3107 -210999,O=C(CN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.08444989,22218 -211004,Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.2391798,11631 -211010,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1,0,0.27735037,9771 -211047,COC(=O)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1,0,0.06737299,22825 -211059,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1,0,0.54569656,2841 -211060,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccncc1,0,0.79395485,465 -211067,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccc(Br)cc3)c2)cc1,0,0.3500898,7044 -211073,CC(=O)c1cccc(NC(=O)COc2ccc3oc(=O)cc(C)c3c2)c1,0,0.26723775,10211 -211075,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.1975088,14210 -211083,C/C(CC(=O)Nc1cc(Cl)ccc1C)=N\NC(=O)C(=O)N1CCCC1,0,0.13240142,19071 -211099,CC1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1,0,0.036791317,23270 -211106,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1,0,0.22249323,12616 -211109,CC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.22275628,12603 -211110,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.45930547,4284 -211112,CC1(C(=O)N2CCC(CC3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1,0,0.20786658,13538 -211124,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc(OCc3cccc(Cl)c3)c2)nnn1-c1nonc1N,0,0.6155484,1911 -211137,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCCC1,0,0.19446991,14433 -211142,CC(=O)c1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.2550254,10803 -211150,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(Cl)ccc1O,0,0.28510442,9417 -211166,O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1,1,0.918261,49 -211174,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1,0,0.08674977,22098 -211178,CSCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F,0,0.12406503,19686 -211187,CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCCCC1,0,0.15364109,17508 -211207,CCn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c(C)n1,0,0.1967978,14268 -211214,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.18343942,15238 -211223,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.11204267,20575 -211235,Cc1csc(NC(=O)C2CSC3(C)CCC(=O)N23)n1,0,0.15593931,17339 -211266,CCOc1cccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)c1O,0,0.58537847,2281 -211267,Cc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1,0,0.17619349,15759 -211272,CC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C,0,0.29803497,8883 -211278,CSc1ccccc1OCc1cc(C(=O)NCCC2CCCCO2)no1,0,0.24141766,11495 -211285,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.12635237,19512 -211287,COc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.22091176,12715 -211306,COC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)nc1,0,0.11361576,20471 -211329,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2oc(C)cc2C)cc1,0,0.44563395,4578 -211340,CCOc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)nn2)CC1,0,0.23091927,12109 -211351,CC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.18172027,15344 -211352,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCC(O)CC3)c2)cc1,0,0.09381683,21712 -211357,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1,0,0.10925539,20765 -211364,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccccc2OC)c1C,0,0.31042454,8386 -211371,O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1Cl,0,0.14640895,18051 -211377,Cc1ccc2c(C)c(C(=O)N(C)CCC3CCCCO3)oc2c1C,0,0.46332857,4201 -211379,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.43154788,4865 -211416,O=C(c1cccc2nccnc12)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.21451305,13099 -211421,COc1ccc(NC2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC,0,0.05754953,23052 -211442,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1,0,0.18727787,14949 -211449,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.079227716,22440 -211472,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1,0,0.19822869,14165 -211482,COCC1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.06912221,22788 -211492,O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.28450027,9441 -211496,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.23916887,11632 -211497,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(F)cc1,0,0.08821129,22025 -211519,Cc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.103175886,21110 -211523,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CCCCC1,0,0.102290496,21168 -211539,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.3066079,8528 -211542,CCC1C(=O)NCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.20167014,13944 -211551,Cc1cc(C)n(CCN(C)C(=O)C2CCC(=O)N(CCN3CCOCC3)C2)n1,0,0.06216514,22941 -211554,CCN(CCN1CCCC1)C(=O)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.074197054,22633 -211563,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.2708284,10046 -211590,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18303952,15265 -211591,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.07270387,22675 -211619,Cc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)s1,0,0.18311691,15261 -211642,Cc1ccc2nccc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)c2c1,0,0.44210365,4637 -211647,CN1N=C(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)CCC1=O,0,0.1622116,16857 -211649,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(CCO)Cc1cccs1,0,0.40842563,5425 -211655,COc1ccc(CC(=O)N2CCC(CCC(=O)Nc3ccccc3)CC2)cc1,1,0.12556514,19567 -211656,O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.07332896,22658 -211661,O=C(c1ccoc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.076042406,22569 -211669,O=C(CCC1CCN(C(=O)c2cncs2)CC1)Nc1ccccc1,0,0.108670466,20807 -211674,COc1ccc(NC2CCCN(C(=O)CCc3cccc(F)c3)C2)cc1,0,0.20017052,14040 -211675,COc1cc(C)ccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.3723526,6376 -211696,COc1cccc(NC(=O)CCC2CCN(C(=O)c3scnc3C)CC2)c1,0,0.15800163,17182 -211707,CC(C)c1ccc(NC2CCCN(C(=O)c3ccnn3C)C2)cc1,0,0.17635684,15745 -211711,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(C)cc(C)c2)CC1,0,0.30894086,8452 -211715,CCCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)on1,0,0.16208112,16873 -211716,COCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.070454255,22747 -211721,COc1cccc(OCc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)c1,0,0.29611823,8966 -211723,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2sccc2C)C1,0,0.20525038,13711 -211733,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1cccc(F)c1,0,0.12182001,19876 -211748,CCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.067068964,22829 -211755,Cc1ccc(-c2csc(NCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.76230276,651 -211757,NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-],0,0.45168805,4452 -211786,Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.114448495,20422 -211790,CC1CCC(NC(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.05656451,23072 -211791,CCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.10168862,21210 -211800,C/C=C/c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1,0,0.6921598,1173 -211829,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1,0,0.3572415,6840 -211835,Cc1cccc(NC(=O)CNC(=O)c2ccccc2Cl)n1,0,0.13136016,19145 -211841,Cc1cc(OCc2cc(C(=O)N(C)CCOc3ccccc3)no2)cc(C)c1Cl,0,0.50846785,3404 -211851,CCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.22796127,12273 -211854,COc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)sc2c1,0,0.3170398,8149 -211886,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1OC(F)F,0,0.25074434,11014 -211887,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.19797052,14180 -211894,COc1ccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1,0,0.2939603,9058 -211903,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(O)c1,0,0.16282645,16821 -211909,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(CC2CCCCC2)C1,0,0.13853106,18631 -211913,COc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.062267207,22938 -211919,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.087163106,22080 -211933,CCCCc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)s1,0,0.084709376,22205 -211944,Cc1cc(C)c(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)o1,0,0.3620444,6694 -211948,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cn[nH]c2)C1,0,0.18481538,15144 -211956,COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC1CCN(C(C)=O)CC1,0,0.09562519,21603 -211959,Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1,0,0.18103257,15403 -211985,CCOc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1,0,0.17915618,15545 -212000,COc1ccccc1/C=C/CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.34449768,7214 -212011,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,0,0.12492223,19619 -212019,CCC(=O)C1CCCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)=O)CC3)c2)C1,0,0.045948565,23193 -212037,O=C(Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1)c1cccc(F)c1,0,0.27946416,9663 -212038,O=C(NCCOc1ccccc1F)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.1723399,16044 -212077,O=C(CCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.10201993,21185 -212104,CN(Cc1nccn1C)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.111759,20593 -212119,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1,0,0.2804066,9613 -212168,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)on3)C2)cc1F,0,0.22871542,12237 -212169,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)cn1,0,0.1435233,18282 -212189,CCOc1ccc(CCNC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1,0,0.28024563,9628 -212210,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1,0,0.1609817,16953 -212261,O=C(c1ccc(OC2CCN(Cc3cccc(OCCO)c3)CC2)cc1)N1CCCC1,0,0.24159607,11482 -212268,COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1O,0,0.5602279,2617 -212270,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)Nc1ccccc1,0,0.24389635,11357 -212277,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccs2)cc1OC,0,0.0940979,21694 -212295,O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccccc2F)CC1,0,0.22189267,12648 -212298,Cc1ccc(CNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.25262442,10922 -212300,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.116727844,20279 -212306,COC(C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1)c1ccccc1,0,0.08313622,22284 -212330,O=C(Nc1cccc(O)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.4903166,3702 -212335,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCc1ccccc1,0,0.42625332,5001 -212347,O=C(NCCN1CCN(C(=O)c2c(F)cccc2F)CC1)C(=O)Nc1ccc(Cl)cc1,0,0.11973999,20037 -212349,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)c1C,0,0.61937743,1879 -212367,COCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.052228305,23123 -212368,Cc1cc(C)c2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1,0,0.14723437,17990 -212376,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(N2CCCC2=O)c1,0,0.40378314,5552 -212379,COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2,0,0.32210392,7949 -212381,O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1,0,0.08764344,22057 -212383,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1,0,0.16944584,16272 -212387,COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1,0,0.21650212,12998 -212406,COCc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)o1,0,0.5477007,2804 -212421,Cc1ccc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.28834036,9288 -212427,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,0,0.3191003,8066 -212443,Cc1cc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc(C)c1Cl,1,0.58017725,2352 -212455,COc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4cc(C)[nH]n4)cc3o2)cc1OC,0,0.29699516,8924 -212461,CC1CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1,0,0.5700857,2487 -212464,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccc1C(=O)O,0,0.12992853,19247 -212466,CCCc1ccc(OCCNC(=O)c2ccco2)cc1,0,0.23667312,11777 -212470,COc1ccc(OC)c(NC(=O)CSc2nncc3ccccc23)c1,0,0.336137,7483 -212481,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.17182006,16094 -212492,O=S(=O)(c1ccccc1)c1nc(-c2cccc(Cl)c2)oc1N1CCOCC1,0,0.38355967,6053 -212502,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC,0,0.11723908,20240 -212505,CN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.19159798,14632 -212517,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.20476365,13743 -212522,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Br)c2)cc1,0,0.29587764,8977 -212532,CCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1,0,0.3689356,6479 -212545,C[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.23943366,11615 -212554,Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.18662867,15011 -212566,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2C)cc1,0,0.23883866,11649 -212570,Cc1cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)ccc1Cl,0,0.36457297,6614 -212574,CCOC(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.19033396,14718 -212594,CC(C)(C)c1cc(C(=O)N/N=C/c2ccncc2)n[nH]1,0,0.16255598,16839 -212604,COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1,0,0.7746333,575 -212614,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)s1,0,0.15182637,17660 -212619,CNc1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.10351975,21093 -212628,Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1cccs1,0,0.23576476,11835 -212632,C=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(C(=O)OCC)cc1,0,0.22626533,12374 -212641,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C,0,0.23683798,11767 -212666,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.34060323,7338 -212674,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1,0,0.06056232,22982 -212679,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2ccco2)CC1,0,0.54404396,2869 -212711,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.104183555,21062 -212717,COc1cccc(N2CC(C(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)c1,0,0.06466296,22891 -212725,Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)o1,0,0.13542861,18858 -212770,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccncc1,0,0.30657077,8532 -212773,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2ccccc2O)C1=O,0,0.4852682,3793 -212794,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.09800876,21452 -212795,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCOCC1,0,0.1921679,14593 -212802,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccccc2F)CC1,0,0.5391942,2940 -212817,Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1,0,0.10922579,20770 -212825,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NC2CC2)C1,0,0.10969414,20742 -212833,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.07570197,22583 -212864,O=C(CCC(=O)N1CCCC1)Nc1ccc(Cl)c(Cl)c1,0,0.19188583,14607 -212871,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3ccc([N+](=O)[O-])cc3)ccc2O1,0,0.15662973,17286 -212873,Cc1ccccc1OCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.22514628,12455 -212875,O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.20428868,13758 -212880,O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCO2,0,0.22774293,12280 -212910,COc1ccccc1NC(=O)C(C)OC(=O)CCC1CCCCC1,0,0.14439838,18215 -212919,O=C(COc1ccccc1F)NNC(=O)c1cccc(-n2cccc2)c1,0,0.113678016,20470 -212924,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1cccc2ccccc12,0,0.090653285,21890 -212941,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.1443707,18220 -212945,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12408067,19682 -212964,Cc1cc(C(=O)NNC(=O)/C=C/c2ccc(F)cc2)c(C)o1,0,0.48758227,3746 -212978,CCOc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1897722,14765 -212984,COc1ccc(CC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.08503703,22192 -212998,CC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1,0,0.17357458,15945 -213008,CCC(C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccccc1,0,0.31956634,8050 -213026,COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1OC,0,0.18653888,15025 -213030,Cc1cccc(N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1C,0,0.37219575,6381 -213033,CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC,0,0.33006558,7683 -213034,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21154644,13279 -213043,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C,0,0.5324778,3041 -213052,CC(C)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12759429,19421 -213056,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.048872873,23166 -213064,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C,0,0.353067,6959 -213079,O=C(OCCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1,0,0.33004525,7685 -213086,COc1ccc(CCNC(=O)CCOc2cc(C)ccc2C)cc1OC,0,0.22798333,12271 -213087,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.42822748,4954 -213088,COc1cc(/C=C/C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1OC(F)F,0,0.21133159,13290 -213093,COc1cc(SC)ccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccc(SC)cc1OC,0,0.16553631,16602 -213097,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C(C)Sc1ccccc1,0,0.071180545,22720 -213106,Cc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.14470801,18193 -213115,Cc1cccn2c(=O)c3cc(C(=O)NC4CCS(=O)(=O)C4)n(Cc4ccccc4)c3nc12,1,0.9382757,25 -213145,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3F)c2)CC1,0,0.09521012,21624 -213147,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccc(Cl)cc2)c1,0,0.18284985,15280 -213151,CC(C)CN(C(=O)COC(=O)c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16935594,16284 -213158,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.12921557,19301 -213178,COc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1OC,0,0.08724779,22075 -213201,COc1ccccc1C(=O)NCCC(=O)Nc1ncccc1O,0,0.07301924,22666 -213208,Cc1cccnc1NC(=O)c1sc2ccccc2c1Cl,0,0.62674826,1767 -213220,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccs1)c(C)n2C,0,0.59990007,2115 -213221,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc(F)cc3)ccc2O1,0,0.097182505,21496 -213230,O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.0941216,21692 -213231,Cc1c(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)oc2ccc(F)cc12,0,0.19501181,14387 -213233,Cc1ccc(S(=O)(=O)N(C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.4405409,4671 -213248,COc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(OC)c2OC)c1OC,0,0.13450116,18921 -213255,CCOc1ccc(CCNC(=O)c2cc(C)on2)cc1OCC,0,0.35099396,7014 -213260,CCc1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.12529822,19591 -213269,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F,0,0.16369122,16749 -213271,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1cccs1,0,0.37681907,6250 -213333,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCC1CCC(C(=O)O)CC1,0,0.19964468,14083 -213342,Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.1652806,16625 -213354,Cc1ccccc1NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.09274054,21765 -213362,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1,0,0.25427958,10834 -213372,COC(=O)C1CCN(C(=O)C2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)CC2)CC1,0,0.083288446,22272 -213382,C[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2871212,9328 -213387,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1,0,0.21060915,13330 -213393,Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.19628999,14303 -213399,COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.30860394,8469 -213409,CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.1765977,15720 -213412,COc1ccccc1C(=O)N1C(CC(=O)Nc2ccc(C)c(C)c2)C(=O)NC2CCCCC21,0,0.1882987,14881 -213429,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1,0,0.15370905,17501 -213431,COc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1OC,0,0.09022114,21912 -213448,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12,0,0.08746795,22068 -213459,Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1,0,0.086104006,22132 -213481,Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)o1,0,0.27868828,9707 -213487,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3Br)CC1)CC2,0,0.08853503,22003 -213500,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.21788882,12915 -213517,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc(F)c(F)c2)c2ccccc21,0,0.09710747,21505 -213529,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.4392405,4704 -213534,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccccc3)CC2)cc1C,0,0.093280196,21739 -213542,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.17202148,16075 -213555,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.28528315,9408 -213565,Cc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)n[nH]1,0,0.064793885,22886 -213566,CCCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21,0,0.42972577,4907 -213573,CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2383826,11682 -213582,Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1,0,0.061209198,22975 -213605,COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O,0,0.20545569,13699 -213638,CN(Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N)c1ccccc1,0,0.35578367,6877 -213656,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.33930472,7384 -213659,CCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.103049636,21121 -213662,N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.14780581,17946 -213664,C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1,0,0.18961476,14783 -213674,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.11066389,20669 -213683,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.079969786,22413 -213718,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(F)c1,0,0.45224917,4440 -213722,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cnccn1,0,0.10054619,21296 -213736,COc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.07849165,22479 -213739,CCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(=O)[nH]c1=O,0,0.05151544,23134 -213808,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.073562644,22649 -213811,CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.25261512,10923 -213821,CC1CC(C)CN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C1,0,0.14280502,18341 -213824,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1OC,0,0.080530964,22389 -213835,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1,0,0.4413893,4650 -213861,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.5000199,3550 -213892,Cc1ccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)cc1,0,0.8108794,379 -213893,NC(=O)C1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1,0,0.034340993,23273 -213908,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1OC,0,0.41078782,5363 -213932,Cc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1,0,0.16389987,16730 -213935,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)cc1,0,0.5691278,2501 -213946,CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O,0,0.038530942,23257 -213961,COc1ccc2cc(C(=O)NCCCN3CCCC3=O)[nH]c2c1,0,0.13210733,19095 -213970,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)n[nH]1,0,0.122727424,19796 -213971,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1Cl)C1CC1,0,0.22762832,12295 -213979,CCOc1ccc(N=C2SCCCN2C(=O)c2c(CC)noc2C)cc1,0,0.34858283,7085 -213988,CC1CCCCN1C(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,1,0.12690023,19469 -213993,CC(C)c1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.101810195,21202 -214021,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.4074751,5456 -214024,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.18661073,15013 -214030,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)n[nH]1,0,0.12558536,19566 -214042,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@@H]4C(=O)O)C(=O)N23)cc1,0,0.33893678,7398 -214043,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21175842,13264 -214059,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1,0,0.21513124,13061 -214061,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c1,0,0.1827766,15286 -214063,COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1,0,0.15826124,17162 -214114,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.2646147,10342 -214120,O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O,0,0.47531855,3974 -214122,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc23)cc1,0,0.47419992,3994 -214127,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21052845,13338 -214137,COc1cccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)c1,0,0.19671197,14275 -214148,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.098469704,21418 -214149,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)cc1C,0,0.5707227,2475 -214155,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O,0,0.061955653,22945 -214188,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1CCCCC1C,0,0.09681458,21531 -214193,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.11931779,20073 -214200,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.13505274,18880 -214206,O=C(NCCN1CCOCC1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.08054187,22387 -214237,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1cccnc1,0,0.1776996,15643 -214240,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.1762446,15753 -214251,CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)NC1C,0,0.3293361,7709 -214255,COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1OC,0,0.62204826,1830 -214257,COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1OC,1,0.6760644,1315 -214273,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc(F)c1,0,0.17774002,15641 -214286,Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1Cl,0,0.27027148,10069 -214287,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NNS(=O)(=O)c3cc(C)ccc3C)s2)cc1,0,0.73782074,835 -214293,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.53429765,3016 -214295,COC(=O)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.3848986,6022 -214316,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c(OC)c1,0,0.43565562,4778 -214334,CCc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.23016696,12161 -214337,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.2252102,12453 -214343,Cc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1,1,0.91964245,42 -214362,CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.28771883,9308 -214388,CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1,0,0.3999057,5655 -214397,O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F,0,0.1400521,18532 -214399,COc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,0,0.13846603,18640 -214429,O=C(NNC(=S)NC(=O)c1cccs1)c1ccc(O)cc1,0,0.21460934,13093 -214443,C/C(=N\NC(=O)c1ccc(Br)o1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2,0,0.10405685,21076 -214468,Cc1nn(Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c(C)c1[N+](=O)[O-],0,0.19991967,14058 -214470,CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,0,0.112209044,20564 -214479,O=C(Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1,0,0.15631256,17307 -214484,CC12CCC(C(=O)NNC(=O)c3ccc(Br)cc3)(OC1=O)C2(C)C,0,0.07008651,22758 -214491,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.17938553,15521 -214517,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.082923375,22290 -214535,N#Cc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.24573383,11269 -214559,Cc1ccccc1C(=O)N(C)c1ccccc1C(=O)NCc1ccccc1,0,0.39228344,5838 -214569,Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.18552843,15092 -214574,COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(O)CC(C)(C)C3)c1,0,0.32467645,7842 -214588,Cc1cc(OCC(=O)NNC(=O)c2cnccn2)cc(C)c1Cl,0,0.20615274,13652 -214589,CCOc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.5136498,3331 -214594,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.094009794,21697 -214608,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1O,0,0.22434328,12502 -214614,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1,0,0.08505985,22188 -214619,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.12704682,19461 -214625,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)N1CCCCC1,0,0.08862314,21998 -214628,Cc1cc(C)cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.12022001,20003 -214630,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C(N)=O)CO1,0,0.22142485,12683 -214632,CC1CCN(C(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1,0,0.12627256,19517 -214645,COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C1=O,0,0.17007829,16224 -214649,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.08929771,21965 -214657,O=C(COc1ccc(Br)cc1)NCCNC(=O)c1ccncc1,0,0.0764488,22557 -214675,Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1,0,0.25801015,10647 -214677,COc1ccc(C(=O)COC(=O)COc2cc(C)cc(C)c2)cc1,0,0.24361244,11382 -214699,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O,0,0.26757914,10199 -214705,CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1,0,0.2620096,10456 -214706,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C(=O)O)CO1,0,0.12041987,19990 -214707,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(=O)O)CO1,0,0.13408004,18956 -214711,C/C(=N\NC(=O)c1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.18714768,14959 -214737,O=C(COc1ccc2ccc(=O)oc2c1)NCCCn1ccnc1,0,0.07946481,22429 -214748,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.069463305,22780 -214749,Cc1nnc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)s1,0,0.27308837,9963 -214759,O=C(CCn1c(=O)oc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.11963681,20048 -214763,COc1ccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1,0,0.10157369,21221 -214769,COc1ccc(C(=O)Nc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.12644407,19506 -214797,Cn1ncc(Br)c1C(=O)NC1CCCCCC1,0,0.19898738,14120 -214814,Cc1ccc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cn2c1,0,0.28944665,9243 -214830,CC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.201265,13966 -214882,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1,0,0.16454089,16688 -214889,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCn2ccccc2=O)n3C)cc1,0,0.38894928,5910 -214927,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.19791128,14184 -214945,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,0,0.34907955,7069 -214948,CCC/C(=N\NC(=O)c1ccco1)c1ccc(Cl)s1,0,0.43298215,4838 -214951,COc1ccc(S(=O)(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1,0,0.1608432,16962 -214972,COc1ccc(CC(=O)NNC(=O)c2ccc(Br)o2)cc1,0,0.12254514,19814 -214975,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C,0,0.36400953,6630 -214976,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2cc(C)ccc2C)c1,0,0.26722288,10212 -214980,Cc1ccnc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.07600397,22572 -214997,CCN(C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.32225034,7942 -214999,COc1ccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.17569634,15800 -215024,O=C(Cn1c(=O)oc2ccc(Cl)cc21)NC1CCCCC1,0,0.1178828,20191 -215042,Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.14263381,18354 -215043,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2838616,9474 -215050,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCCC1,0,0.20696422,13605 -215054,Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1C,0,0.22322287,12574 -215059,COc1ccc(OC)c(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.1632083,16783 -215096,CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,1,0.9331311,30 -215112,Cc1cc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)c(=O)oc2c1,0,0.14135411,18437 -215117,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)Nc4ccc(CN5CCOCC5)cc4)ccc23)cc1,0,0.7173742,982 -215123,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.07463107,22621 -215138,Cc1ccc(C)c(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)c1,0,0.6729747,1344 -215141,COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1OC(C)=O,0,0.47213554,4032 -215150,COc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,0,0.28447777,9445 -215174,COC(=O)c1ccc(COc2cccc3c2OC(C)(C)C3)cc1,0,0.35206112,6992 -215186,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.24927239,11091 -215195,CCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.23960167,11602 -215200,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(-n2cnnn2)c1,0,0.279272,9676 -215203,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(C(C)=O)cc3)c(C)nc21,0,0.35996926,6754 -215204,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.15949263,17068 -215207,COc1ccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.1095291,20751 -215229,CCOc1ccc(CCNC(=O)CSc2ncn[nH]2)cc1OCC,0,0.12609904,19531 -215231,N#CCSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.23048069,12146 -215236,CC(C(=O)Nc1ccc(F)c(F)c1F)N(C)Cc1cccs1,0,0.23076406,12125 -215238,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(C)cc2)c1C,0,0.5524621,2733 -215258,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.058073923,23041 -215260,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)c(C)c1,0,0.10809458,20848 -215268,O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1,0,0.09399962,21699 -215269,Cc1oc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,0,0.16322924,16781 -215271,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc(Br)cc2F)c2ccccc21,0,0.20181686,13932 -215296,COc1ccccc1C(=O)NCCC(=O)NCCc1ccccc1,0,0.073602624,22648 -215298,CC(CCc1ccccc1)NC(=O)CNC(=O)c1cccs1,0,0.15921874,17089 -215305,Fc1cc(Br)ccc1COc1ccc(-c2nnco2)cc1,0,0.41623875,5237 -215328,CCC(=O)OCC(=O)N=c1sccn1Cc1ccc(C)cc1,0,0.18176292,15342 -215331,C=CCNc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.33877736,7404 -215335,COc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(C)C,0,0.081140295,22357 -215338,COc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1,0,0.34800443,7117 -215343,CC(=O)Nc1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.18385962,15204 -215349,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.6120204,1959 -215350,Cc1cccc(-c2nnc(SC(C)C(=O)N3CCOCC3)o2)c1,0,0.07992819,22414 -215357,Cc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)nc1,0,0.16381024,16741 -215366,Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n1,0,0.51496553,3304 -215380,Nc1c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.19582625,14328 -215382,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.2257178,12419 -215385,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c(OC)c1,0,0.17658667,15722 -215390,COc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,0,0.38294616,6075 -215407,O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1nnc2ccccn12,0,0.26259765,10431 -215434,Cc1c(C(=O)N2c3ccccc3CC2C)oc2ccccc12,0,0.60932714,2000 -215437,COc1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.03932376,23250 -215440,CCOc1ccc(C(C)=O)cc1COc1ccc(-c2nnco2)cc1,0,0.27406675,9917 -215450,COCCN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08526369,22178 -215457,COc1ccccc1CCNC(=O)Cn1c(=O)oc2ccccc21,0,0.07488962,22611 -215489,O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1,0,0.5991045,2123 -215508,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1nccs1,0,0.12572461,19554 -215509,CCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.07243847,22684 -215514,CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2ccco2)SC1=S,0,0.35269365,6970 -215524,COc1cccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.20868422,13466 -215530,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H](CO)Cc1ccccc1,0,0.6066047,2038 -215539,O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1,0,0.101298325,21249 -215540,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)cc1,0,0.32239437,7934 -215544,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.43092966,4877 -215575,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Br)c1,0,0.08222877,22311 -215587,CCCCc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.17364943,15937 -215619,CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCc3ccccc3)c2O1,0,0.12168805,19890 -215626,Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.095986344,21583 -215651,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.1890174,14831 -215656,Cc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.07484767,22615 -215676,O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.41240615,5317 -215677,O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.55239606,2736 -215679,COc1ccccc1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.21687083,12978 -215699,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1,0,0.42997277,4904 -215704,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCC2CCCO2)cc1,0,0.109049074,20787 -215724,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCn1ccnc1,1,0.18792723,14912 -215760,O=C(CNC(=O)c1ccc(Br)o1)NCc1cccc(Cl)c1,0,0.20479664,13742 -215763,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1,0,0.11643553,20296 -215770,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccccc1Cl,0,0.55251986,2731 -215779,COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)O,1,0.85608596,199 -215806,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCN3CCCC3=O)c12,0,0.091580436,21835 -215812,Cc1cc(OC(C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.35491586,6899 -215830,Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2c(C)c(O)ccc12,0,0.09844388,21422 -215839,Cc1cc(C)cc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.2513647,10981 -215840,COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc1OC,0,0.31069225,8371 -215850,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.18560044,15087 -215886,CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.7010337,1093 -215887,CNS(=O)(=O)c1cccc(C(=O)OCCCOC(=O)c2cccc(S(=O)(=O)NC)c2)c1,0,0.19241446,14576 -215928,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(OC)cc1,0,0.20676112,13614 -215929,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1)C(=O)NC1CCCC1,0,0.07237581,22687 -215932,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.12168969,19889 -215961,CCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.15599482,17330 -215965,CN(Cc1ccccc1F)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.13834623,18650 -215974,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1,0,0.24607407,11254 -216001,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.257505,10672 -216008,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1,0,0.5475413,2807 -216009,COc1ccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1OC,0,0.37528974,6300 -216017,O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1,0,0.09300172,21754 -216040,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.17473374,15859 -216057,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CCCO1,0,0.25301602,10898 -216060,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)C1CC1,0,0.18567829,15081 -216067,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.14917848,17853 -216068,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O,0,0.08053235,22388 -216071,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.09204185,21810 -216072,Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,0,0.09067862,21886 -216080,CC(=O)N1CCN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.11893981,20106 -216117,O=C(c1ccc(Br)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.22395593,12522 -216126,CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.19929343,14100 -216127,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.098988645,21398 -216145,O=C(Cc1ccccc1F)NC1CCSc2ccccc21,0,0.24223226,11453 -216155,COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.39510348,5774 -216170,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.1513695,17695 -216179,CCCC(C(=O)Nc1ccncc1)c1ccccc1,0,0.26415375,10361 -216181,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1,0,0.20737834,13578 -216186,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccccc2Cl)cc1OCC,0,0.14613758,18070 -216195,CCC(c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.13526337,18868 -216203,COc1cccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)c1,0,0.16043979,16994 -216225,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1,0,0.109812744,20731 -216236,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.07498335,22608 -216237,COc1ccc(CCNC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1OC,0,0.057329822,23057 -216244,O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NCCCn1ccnc1,0,0.43955314,4695 -216305,Cc1ccc(C(=O)O)cc1NC(=S)NCCc1ccccc1,0,0.16468577,16671 -216340,C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.5569524,2657 -216355,CCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.32746726,7764 -216357,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1,0,0.2106455,13329 -216362,COC(=O)NN=C1CCC(c2ccccc2)CC1,0,0.17714263,15685 -216374,COc1ccc(OC)c(NC(=O)N2CCc3ccccc3C2)c1,0,0.33402348,7557 -216375,O=S(=O)(N/N=C\c1ccccc1O)c1ccc(Cl)cc1,0,0.4803367,3868 -216381,Cc1ccc(NC(=O)NN2CCN(C)CC2)cc1C,0,0.19232135,14582 -216384,O=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1,0,0.23449671,11906 -216391,CC(=O)N/N=C(/C)c1ccc(NC(=O)c2csc(C)c2C)cc1,0,0.28326908,9497 -216421,S=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2,0,0.47131586,4046 -216425,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1,0,0.17897123,15563 -216465,C=CCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.37600708,6271 -216500,C/C(=N\NC(=O)Cc1ccc(Br)cc1)c1cccnc1,0,0.17295855,15995 -216503,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC1CC1,0,0.46462524,4179 -216512,COc1ccc(OC)c(S(=O)(=O)N/N=C\c2c[nH]c3ccccc23)c1,0,0.565136,2549 -216513,CCOc1ccccc1N1CCN(C(=O)NC2CCCCC2)CC1,0,0.19481923,14403 -216526,C/C(=N\NC(=O)Cc1ccc(O)cc1)c1cccnc1,0,0.15352046,17519 -216535,S=C(NCc1ccccc1)NCc1ccco1,0,0.26840127,10148 -216575,Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1,0,0.38802102,5938 -216596,COC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1,0,0.11150645,20616 -216603,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1,0,0.25627843,10742 -216615,CC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1,0,0.41457966,5271 -216616,COc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1OC,0,0.23953862,11606 -216617,COc1ccc(NC(=O)NC2CCCc3ccccc32)cc1OC,0,0.2644641,10350 -216635,COc1ccccc1CNC(=O)c1oc2ccccc2c1C,0,0.387696,5946 -216638,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccc(C)cc12,0,0.29894236,8848 -216639,Cc1ccc(C(C)NC(=O)Cc2cccs2)cc1C,0,0.20701943,13602 -216652,CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1,0,0.23160163,12073 -216656,CCc1ccc(NC(=O)Nc2ccon2)cc1,0,0.26709273,10217 -216660,COc1ccc(OC)c(NC(=O)NCCCCc2ccccc2)c1,0,0.18331353,15248 -216674,Cc1cccc(NC(=O)N2CCCCCC2)c1,0,0.17580235,15788 -216676,CCOc1cccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc12,0,0.70140094,1088 -216695,Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)s1,1,0.7190767,973 -216705,O=C(NCc1ccccn1)Nc1cccc(Cl)c1Cl,0,0.23370633,11945 -216713,Fc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.5031128,3492 -216714,O=C(NCc1ccccn1)Nc1cc(Cl)ccc1Cl,0,0.2472041,11199 -216715,Cc1ccc2occ(/C=N/NC(=O)c3ccc(Cl)cc3)c(=O)c2c1,0,0.60061,2103 -216739,COc1ccc(NC(=O)Nc2cnccn2)c(OC)c1,0,0.13716981,18728 -216749,COc1ccc(/C=N\NC(=O)c2ccccc2OC)cc1COc1c(F)c(F)c(F)c(F)c1F,0,0.7878009,496 -216756,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1OC,0,0.44215152,4635 -216793,Cc1ccc(C)c(NC(=O)Nn2cnnc2)c1,0,0.12260336,19808 -216795,Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1,0,0.120200746,20005 -216801,COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1,0,0.12675987,19483 -216807,O=C(NCc1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.16587418,16577 -216811,COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2,1,0.44516352,4585 -216819,CCc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12862962,19348 -216822,CCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.27456966,9889 -216826,O=C(NCCCN1CCCC1=O)Nc1ccc(Cl)cc1Cl,0,0.10879121,20802 -216830,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnccn1,0,0.14741145,17977 -216831,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1C,0,0.091173254,21855 -216834,COc1cc([N+](=O)[O-])ccc1NC(=O)NCCCN1CCCC1=O,0,0.05718486,23059 -216837,CC(C)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.35417363,6923 -216838,CCc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.29577687,8982 -216848,CCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.32631272,7798 -216857,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.12797758,19391 -216859,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.15775593,17202 -216876,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccccc2F)c(C)c1,0,0.17939346,15519 -216877,Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C,0,0.3018953,8701 -216886,COc1ccccc1NC(=O)NCCCCc1ccccc1,0,0.16956678,16258 -216895,O=C(Nc1cccc(F)c1)NC1CCCc2ccccc21,0,0.32114854,7985 -216908,CC(C)(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.34863004,7084 -216916,Cc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.36034283,6736 -216953,COc1ccc(NC(=O)NC2CCCCCCC2)c(OC)c1,0,0.11722669,20243 -216954,CCOc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.23788674,11705 -216960,CC(C)COc1ccc(C(=O)N/N=C/c2ccoc2)cc1,0,0.31062767,8375 -216974,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.1577388,17203 -216977,S=C(Nc1cccc(Cl)c1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.49746695,3596 -216981,CC(=O)Nc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.25376856,10860 -216987,COC(=O)c1sccc1NC(=O)Nc1ccc(C(C)=O)cc1,0,0.20165698,13945 -216992,O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.3489163,7076 -217024,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1C,0,0.12949269,19287 -217028,COc1ccc(CCNC(=O)C2CC=CCC2C(=O)O)cc1,0,0.12951544,19283 -217031,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2,0,0.33107737,7659 -217040,Cc1c(NC(=O)Nc2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.27920696,9680 -217069,O=C(NN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.2205846,12739 -217074,CN1CCN(NC(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.34991476,7046 -217079,CN1CCN(NC(=O)/C=C/c2ccc(Br)cc2)CC1,0,0.4475429,4526 -217102,CCOc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.33510944,7516 -217115,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.21570063,13038 -217146,O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)N/N=C/c1cccs1,0,0.19019698,14727 -217148,O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1Cl,1,0.8989848,79 -217158,O=[N+]([O-])c1ccc(S(=O)(=O)NNc2ncccc2[N+](=O)[O-])cc1,1,0.29262546,9092 -217168,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1cccc(F)c1,0,0.1629633,16810 -217187,CC(C)(CN=C1NS(=O)(=O)c2ccccc21)CNC(=O)c1ccccc1,0,0.18832262,14880 -217204,Cc1ccc(C(C)NC(=S)NC2CCCCC2)c(C)c1,0,0.36525026,6596 -217206,O=C(NNC(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1,0,0.27523258,9853 -217234,O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccccc1F,0,0.42497802,5036 -217269,OCCc1c[nH]c2ccccc12,0,0.21255308,13212 -217296,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)cc13)CCCC2,0,0.24657159,11226 -217297,O=C(CCn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Cl)c1,0,0.31062892,8374 -217310,CCc1nonc1NC(=O)c1oc2cc(Br)ccc2c1C,0,0.3533282,6951 -217314,CCCc1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.17929171,15531 -217315,CCCc1nnc(NC(=O)CCC(=O)Nc2ccccc2OC)s1,0,0.09476751,21655 -217334,COc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.07067249,22738 -217349,COC(=O)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.27562702,9840 -217359,CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,1,0.3469642,7151 -217367,CCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.09392247,21702 -217374,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C)cc1,0,0.10120822,21254 -217377,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc(Cl)cc2Cl)cc1OC,0,0.17803779,15623 -217379,O=C(CCc1ccccc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.12272316,19797 -217388,COc1cc2ccccc2cc1C(=O)N/N=C/c1cccnc1,0,0.6127765,1947 -217404,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)cc21,0,0.15229487,17623 -217406,O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.5894662,2235 -217407,COC(=O)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.4312929,4869 -217430,COc1ccc(N2CC(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCCC3)CC2=O)cc1,0,0.10783028,20861 -217438,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1,0,0.53957504,2935 -217439,O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1,0,0.16208103,16874 -217449,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1,0,0.2562637,10743 -217464,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.2576497,10664 -217468,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.18379244,15211 -217474,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1Cl,0,0.58621943,2271 -217497,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.24474268,11327 -217499,COc1ccccc1-c1noc(-c2ccccc2C(=O)NCC2CCCO2)n1,0,0.26865473,10137 -217538,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.03769217,23264 -217550,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.49547678,3620 -217553,CN(C)c1ccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.16307336,16795 -217562,COc1ccccc1/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C,0,0.4430524,4611 -217563,CC(C)c1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.28948262,9241 -217578,CC1CCN(C(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)CC1,0,0.16616881,16550 -217594,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(OC)cc3)c(C)nc21,0,0.36749312,6521 -217595,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3ccc(N(C)C)cc3)ccc2O1,0,0.09664712,21539 -217611,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.13885918,18605 -217619,COc1ccc(CCNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.15074319,17742 -217621,Cn1c(CNC(=O)CCNC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.042130955,23231 -217642,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCN3CCOCC3)ccc12,0,0.19153123,14637 -217648,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c(C)c1,0,0.7097837,1025 -217681,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1ccco1,0,0.44721565,4532 -217684,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.28450927,9440 -217691,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,1,0.5144075,3315 -217692,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1,0,0.15224642,17628 -217697,CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N,0,0.13581528,18823 -217720,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1,1,0.9658688,2 -217723,Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.14467275,18194 -217725,C[C@@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.27445284,9894 -217749,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.1250975,19605 -217765,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.17183033,16093 -217772,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,1,0.36697337,6534 -217775,CN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.47607398,3959 -217868,COc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)CC2)cc1,0,0.17707191,15691 -217880,Cc1ccccc1SC1CCN(C(=O)C2CCC(=O)N(C3CC3)C2)CC1,0,0.13579662,18824 -217893,Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C,0,0.09519981,21625 -217898,CN(Cc1ccnc2ccccc12)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.13960823,18553 -217903,NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.20841461,13492 -217909,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(Br)o1,0,0.3861865,5984 -217914,COc1ccc(CCN2CC(C(=O)NCCc3cnn(C)c3)CCC2=O)cc1,0,0.08979672,21935 -217920,CC(C)n1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.26201499,10455 -217922,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cc(C)[nH]n2)no1,0,0.24482164,11321 -217923,O=C(NCc1cccc(F)c1)C1CCC(=O)N(C2CC2)C1,0,0.11972291,20038 -217926,COc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)cc2)cc1,0,0.5541034,2694 -217929,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.21420339,13123 -217948,COc1ccccc1CN1CC(C(=O)NCc2cc(C(C)C)no2)CCC1=O,0,0.120727174,19972 -217974,Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1,0,0.11770385,20205 -217982,CSc1ncccc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.16617434,16547 -218003,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc2c(c1)OCO2,0,0.1346197,18917 -218004,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.17169587,16107 -218012,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCCC2=O)C1,0,0.08922054,21970 -218025,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CC1,0,0.21566494,13041 -218039,O=C(NCCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.09776441,21463 -218044,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCCCC1,0,0.12889433,19329 -218058,COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1OC,0,0.20319241,13829 -218060,Cc1csc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.11920876,20083 -218080,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCN3CCOCC3)C2)cc1,0,0.21947622,12796 -218101,O=C(c1nc2ccccn2c1CN1CCCC(O)C1)N1CCN(C2CCCCC2)CC1,0,0.1256775,19557 -218111,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)ccc1O,0,0.21929052,12810 -218117,Cc1nn(Cc2ccc(C(=O)N3CCCC3)o2)c(C)c1[N+](=O)[O-],0,0.16900776,16310 -218136,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nncs3)c2)CC1,0,0.14558814,18119 -218140,O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.18280748,15284 -218145,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.0604059,22988 -218171,CC1(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)CC1,0,0.12337695,19744 -218189,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.07938533,22432 -218196,CC(C)c1ccccc1OCC(=O)N1CCCN(C)CC1,0,0.12213399,19849 -218197,CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.15397502,17485 -218203,CC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.04480578,23203 -218207,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1C,0,0.26939192,10106 -218208,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,0,0.17426942,15891 -218211,CCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1,0,0.48110268,3854 -218226,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3nc4c(C)cccc4[nH]3)no2)cc1,0,0.64163655,1605 -218239,COc1ccccc1C1C(C(=O)c2ccco2)=C(O)C(=O)N1c1cc(C)on1,0,0.38399073,6044 -218246,O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.15453847,17441 -218260,Cc1nnc(SCC(=O)Nc2sccc2C#N)s1,0,0.16130143,16931 -218267,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)cc2C)cc1,0,0.18268795,15290 -218268,COc1ccc(N2CCN(C(=O)NC(=O)c3ccccc3)CC2)cc1,0,0.15455064,17438 -218273,CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)Cc1ccccc1,0,0.17284866,16012 -218276,COc1ccc(CC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.2633506,10406 -218286,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1-c1ccccc1,0,0.6973712,1122 -218299,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C)cc(C)c4)cc3)CC2)cc1,0,0.6965897,1131 -218301,CCc1ccc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)nc1,0,0.15186478,17657 -218304,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.12028814,19999 -218305,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.053364042,23112 -218322,Cc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.106898695,20922 -218325,CCn1ncc(S(=O)(=O)Nc2cccnc2)c1C,0,0.08990251,21924 -218326,CCc1nnc(NC(=O)CSc2nnc(C3CC3)n2C)s1,0,0.12796164,19393 -218336,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.644249,1578 -218338,O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccccc1,0,0.3851923,6011 -218365,COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1OC,0,0.68995064,1196 -218370,C/C(=N\NC(=O)c1sccc1C)c1cccnc1,0,0.13754569,18706 -218371,CCc1ccc(C(=O)N/N=C(\C)c2ccncc2)s1,0,0.23193017,12050 -218399,CCc1ccc(NC(=O)Nn2cnnc2)cc1,0,0.19995709,14057 -218404,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.15311344,17553 -218420,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1,0,0.3456359,7186 -218423,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3F)c2)cc1,0,0.7911697,483 -218452,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1,0,0.7521595,730 -218454,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O,0,0.5355478,2992 -218455,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1,0,0.8377204,276 -218471,COc1ccc(CCC(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1,0,0.22757763,12297 -218474,CCC/C(=N\NC(=O)C1CCCC1)c1ccccc1,0,0.22117013,12698 -218484,Cc1ccccc1NC(=O)NCCCCc1ccccc1,0,0.13166572,19121 -218500,O=C(NCc1cccnc1)Nc1ccccc1Cl,0,0.15738453,17234 -218512,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.19741066,14216 -218532,COc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OC,0,0.22375423,12543 -218535,CC(=O)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.12315443,19758 -218539,CCOC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.27168563,10009 -218540,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)c(OC)c1,0,0.34028524,7350 -218551,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Cl)s1,0,0.4201386,5154 -218553,O=C(NN1CCOCC1)c1ccccc1,0,0.1896965,14773 -218581,COc1ccc(S(=O)(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.2510455,10998 -218592,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1,0,0.074000925,22640 -218594,CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1cccc(C)c1,0,0.17653482,15727 -218596,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.084196284,22234 -218601,CCOc1ccc2nc(N3CCCC(C(=O)NC4CCCC4)C3)sc2c1,0,0.28964657,9233 -218613,O=C(Nc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1,0,0.92572224,37 -218622,COc1ccccc1C(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.11987633,20026 -218631,CCc1cc(CNC(=O)c2cc(COc3ccc(C)nc3)on2)on1,0,0.2668095,10234 -218634,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)nn(C)c2C)cc1,0,0.18110482,15396 -218635,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCCC1,0,0.120756954,19967 -218636,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1OC,0,0.09179303,21823 -218641,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2nnc(C)o2)no1,0,0.20570073,13679 -218646,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCC(N(C)C)C2)no1,0,0.32014868,8026 -218647,CCCCc1nc2cc(C(=O)N3CCCC(COC)C3)ccc2o1,0,0.08567385,22152 -218669,COC(=O)c1ccc(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)cc1,0,0.21764906,12931 -218670,CC(C)n1cc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1,1,0.77796525,548 -218690,COc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1OC,0,0.07963811,22425 -218724,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1,0,0.3638923,6633 -218729,CCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C,1,0.36874285,6482 -218739,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccccc3O)CC2)cc1,0,0.13317157,19024 -218755,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.22487482,12472 -218757,O=C(NCc1cnn(-c2ccccc2)c1)C1CCC(=O)N(C2CC2)C1,0,0.09818506,21439 -218764,Cc1cccc(OC(C)C(=O)NC(C)C2CCCO2)c1C,0,0.10615839,20955 -218767,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.08972849,21939 -218779,O=S(=O)(NN=C1CCCCCC1)c1ccccc1,0,0.19851345,14149 -218780,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F,0,0.18783109,14922 -218786,Cc1ccc(C(=O)C(C)OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.20923233,13433 -218788,CCOc1ccc(N2CC(C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.14746857,17970 -218805,O=C(Nc1ccnn1C1CCN(C2CCCC2)CC1)c1ccccc1,0,0.18025239,15451 -218813,COc1cccc(CN2CC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CCC2=O)c1,0,0.18792477,14914 -218819,CCn1nc(C(C)C)cc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.24341413,11390 -218830,O=C(NCCC1=CCCCC1)c1cc(COc2c(F)cccc2F)on1,0,0.18124302,15380 -218835,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1,0,0.164563,16687 -218859,CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1,0,0.44919977,4490 -218868,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.5844407,2294 -218878,COc1ccc(Cl)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.2679822,10173 -218879,CCOC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.20821567,13506 -218881,CCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.24862696,11124 -218888,COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.17201608,16077 -218911,C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.14448321,18209 -218918,O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.15655287,17291 -218922,CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.09645105,21556 -218931,Cc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.121222615,19927 -218935,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1,0,0.18885688,14840 -218936,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2c(F)cccc2Cl)C1,0,0.39939728,5676 -218937,O=C(O)CCN1C(=O)c2ccc(NC(=O)COc3ccccc3)cc2C1=O,0,0.13874947,18610 -218939,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.2524965,10937 -218946,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2908756,9186 -218955,Cc1c(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cnn1C,0,0.1118352,20587 -218957,O=C(NCCCN1CCOCC1)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.29951692,8818 -218966,COc1cc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(OC)cc1Cl,0,0.15482591,17424 -218971,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccs1,0,0.17305051,15985 -218977,COc1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1,0,0.2735661,9943 -218991,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.13905466,18587 -218994,Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)C3CCC(C)CC3C2=O)c1,0,0.15509644,17403 -219002,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc12,0,0.3473589,7138 -219003,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1OC,0,0.13475008,18900 -219028,Cc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1,0,0.16520661,16632 -219037,CC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1,0,0.24399824,11352 -219038,CC(=O)CCN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13330849,19014 -219039,COc1ccc(C(CNC(=O)C2CC2)N(C)C)cc1,0,0.14486922,18181 -219059,CN1CCCN(C(=O)COc2ccccc2)CC1,0,0.10228971,21169 -219076,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.09073775,21885 -219084,Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1,0,0.44993258,4477 -219091,CN(C)S(=O)(=O)c1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.1508683,17736 -219092,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCC2CCCCC2)c1,0,0.13441268,18927 -219111,CC1=C(C)CC(C(=O)NCCCN2CCCC2=O)C(C(=O)O)C1,0,0.1112273,20629 -219114,CC(C)(C)c1cc(CCC(=O)N2CCCC2)cc(C(C)(C)C)c1O,0,0.20786466,13540 -219119,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(O)c1,0,0.21224016,13237 -219152,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)[nH]c1,0,0.039968904,23249 -219160,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(c4ncccn4)CC1)(C3)C2,0,0.1352307,18871 -219167,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.23753615,11726 -219177,CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1cccc(F)c1,0,0.6601974,1435 -219194,CC1(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)CC1(Br)Br,0,0.08952627,21955 -219195,CCN(CC)CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.18764742,14936 -219205,COc1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1OC,0,0.32072678,8006 -219206,CC(CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.13689227,18747 -219212,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1,0,0.5954011,2167 -219226,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,0,0.18877633,14845 -219227,O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.13767785,18698 -219232,CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1,1,0.3494888,7056 -219245,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.23134832,12085 -219264,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.19391161,14478 -219273,Cn1cc(CCC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1,0,0.11244819,20551 -219301,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(OC)o3)C2)c(C)c1,0,0.18470164,15150 -219305,Cc1cccc(CC(=O)Nc2sc(C(C)C)cc2C(=O)N2CCOCC2)c1,0,0.19422378,14446 -219307,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1C,0,0.11571424,20340 -219310,COc1cccc(CCC(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.062479593,22934 -219311,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3csc(C)n3)cc2)CC1,0,0.039105114,23251 -219330,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc(C)c2C)c(C)c1,0,0.2525038,10934 -219331,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)cs1,0,0.38135114,6119 -219339,COC(=O)c1ccc(-c2cc(CC3(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC3)on2)cc1,0,0.21706462,12967 -219341,COc1ccc(CC(=O)N/N=C(\C)c2cccs2)cc1OC,0,0.19824477,14164 -219350,O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccc(CO)o2)CC1,0,0.7759971,562 -219365,CC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1,0,0.20975862,13396 -219375,COc1ccc(C(=O)N2CCSCC2)cc1OC1CCN(C(C)=O)CC1,0,0.060131196,22996 -219376,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccccn2)CC1)c1ccccc1,0,0.08796894,22042 -219379,CCCCc1nc2cc(C(=O)N3CCC(OC)CC3)ccc2o1,0,0.08498762,22196 -219383,CCc1nc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)no1,0,0.10750554,20884 -219389,NS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.16607982,16557 -219401,COc1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.24817368,11150 -219408,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CN2CCOC2=O)c1C,0,0.17247388,16039 -219427,Cc1ccc2c(C)c(C(=O)N3CCCCC3CO)oc2c1C,0,0.50381976,3478 -219439,COc1ccc(CCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.2859915,9380 -219445,O=C(Nc1cc2c(cc1Br)OCCCO2)c1cccnc1,0,0.34466398,7209 -219458,COc1ccc(/C=C/CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.19199936,14601 -219459,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cn1,0,0.19999354,14054 -219466,C/C(=N\NC(=O)c1ccc(N)cc1)C1CC1,0,0.20976533,13392 -219485,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C,0,0.35829988,6811 -219488,Cc1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.18448113,15165 -219491,O=C(Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1)c1cccc(F)c1,0,0.26209798,10454 -219504,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.16431485,16700 -219505,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1,0,0.24077345,11533 -219508,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccc(Cl)cc12,0,0.55269283,2725 -219516,Cc1cc(NC(=O)c2c(Br)cnn2C)no1,0,0.1768469,15700 -219525,COc1ccc(NC(=O)CCC(=O)N2CCCC2)c([N+](=O)[O-])c1,0,0.1150434,20384 -219535,CC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)O)CC1,0,0.24525039,11301 -219549,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)ccc1O,0,0.68171805,1263 -219552,COC(=O)c1sccc1NC(=O)Nc1cc(OC)ccc1OC,0,0.26105094,10502 -219560,O=CN1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.1809898,15407 -219577,O=C(O)c1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1,0,0.2834488,9489 -219583,NC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1,0,0.2757676,9838 -219590,CC(C)n1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.12898982,19321 -219605,O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.19687472,14260 -219611,CCc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.12862867,19349 -219621,COc1ccccc1NC(=S)N1CCCCCC1,0,0.13021837,19232 -219625,C/C(=N\NC(=O)c1cccc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.42688805,4989 -219626,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.3017991,8708 -219629,Fc1ccccc1NC(=S)NCCc1cccc(Cl)c1,0,0.33499387,7518 -219640,S=C(NCCCc1ccccc1)NCc1ccccc1,0,0.37808192,6218 -219644,O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F,0,0.18121006,15386 -219663,CN1CCN(NC(=O)Nc2cccc(F)c2)CC1,0,0.16437334,16697 -219665,C/C(=N\NC(=O)c1cc(C)nc2ccc(C)cc12)c1ccncc1,0,0.6141699,1928 -219669,C/C(=N\NC(=O)c1sccc1C)c1ccncc1,0,0.20328617,13824 -219673,O=C(N/N=C\c1ccncc1)c1ccc(Cl)s1,0,0.26828745,10156 -219678,CNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.11432304,20431 -219685,Cc1cc(C)cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.1319658,19104 -219723,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1)C1CCOC1,0,0.08257993,22302 -219734,COc1ccc(C(C)NC(=O)Cc2cccs2)cc1OC,0,0.16049963,16985 -219736,Cc1c(C(=O)NCc2ccccc2F)oc2ccccc12,0,0.35401082,6928 -219740,COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.08041999,22394 -219753,CC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1,0,0.20353489,13812 -219758,COc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1,0,0.1458517,18099 -219783,CCc1c(C)sc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C(=O)OC,0,0.3235632,7888 -219788,O=C(Nc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccccc1,0,0.21180837,13261 -219797,C/C(=N\NC(=O)Cc1c(Cl)cccc1Cl)c1cccnc1,0,0.2349567,11876 -219830,COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5Cl)CC4)c23)cc1,1,0.8818942,118 -219843,CCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3008781,8753 -219853,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3oc(C)cc3C)C2)c1,0,0.16719377,16468 -219864,O=C(CCNC(=O)c1ccc(Br)cc1)NCC1COc2ccccc2O1,0,0.09095185,21872 -219880,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC,0,0.08476355,22204 -219887,CCc1noc(C)c1C(=O)OCC(=O)c1ccccc1OC,0,0.19000621,14751 -219893,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(OCC(C)C)c1,0,0.13598359,18807 -219905,Cc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)c(O)c1,0,0.2562558,10745 -219906,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1,0,0.2098388,13384 -219918,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.84283733,253 -219943,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.14543653,18137 -219980,CN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.0698216,22768 -220002,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n(C)c1=O,0,0.04324387,23220 -220006,Cc1ccc(C)c(C(=O)C(C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1,0,0.42001548,5155 -220008,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)c2cc1C,0,0.26638487,10257 -220035,COc1ccc(CCC(=O)NC2CCCCC2)cc1,0,0.18466228,15153 -220044,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1[N+](=O)[O-],0,0.17743708,15666 -220056,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(=O)[nH]c1=O,0,0.10365759,21091 -220060,CN1CCN(C(=O)c2ccccc2NC(=O)c2cccc(Cl)c2)CC1,0,0.21531051,13053 -220065,COc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.12114101,19934 -220085,CC1(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)CCS(=O)(=O)C1,0,0.098174654,21440 -220109,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,0.1742124,15896 -220119,CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.06846082,22796 -220132,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.13650858,18766 -220135,COc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1,0,0.27728674,9775 -220136,CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.14902787,17863 -220137,CCOc1ccccc1N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1,0,0.4087723,5418 -220180,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1ccoc1C,0,0.2995179,8817 -220186,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.36518413,6600 -220188,CC1CCc2sc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1,0,0.2964849,8944 -220191,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.30125925,8737 -220196,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.038189113,23259 -220203,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.17850997,15593 -220212,COc1cccc(C(=O)COC(=O)C2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1,0,0.07807542,22499 -220234,Cn1ccc(C(=O)N/N=C/c2ccncc2)n1,0,0.1300672,19241 -220290,O=C(NCCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Br)cc1,0,0.075623564,22586 -220298,Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1C,0,0.073750384,22645 -220312,Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.15578018,17354 -220329,C/C(=N\NC(=O)C1CC1)c1ccc(C)c(C)c1,0,0.20351008,13815 -220330,CCOc1cc(/C=N/NC(=O)C2CC2)ccc1OC(C)C,0,0.2545751,10822 -220336,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)oc(C)c12,0,0.1847551,15147 -220371,Cc1ccc(NC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.29602578,8970 -220374,Cc1ccc(/C=N/NC(=O)Cc2c(F)cccc2Cl)s1,0,0.5540436,2696 -220383,COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09326583,21741 -220389,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccccc2)C1=O,0,0.055641323,23087 -220404,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCCN1CCCC1=O,0,0.04488537,23200 -220470,CCCOc1ccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.11631897,20308 -220478,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.4866034,3765 -220480,CSc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.4498491,4479 -220497,CN(C)C(=O)c1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.2728094,9967 -220498,Cc1cc(=O)oc2cc(OC(C)C(=O)NCCCN3CCCC3=O)c(Cl)cc12,0,0.17949507,15512 -220533,COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1OC,0,0.15159993,17680 -220538,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)c1ccccc1,0,0.20147371,13956 -220545,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC1CCC(C(=O)O)CC1,0,0.12060863,19979 -220569,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1N1CCCCC1,0,0.5688162,2506 -220577,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1C,0,0.13141406,19142 -220598,Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)cc2=O)cc1,0,0.4612633,4247 -220608,COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1,0,0.7279018,910 -220612,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1,0,0.2694049,10104 -220622,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.13878258,18609 -220640,CCC1CCCCN1CCCNC(=O)c1csc2c1CCCCC2,0,0.21181469,13259 -220643,CCCn1c(C(C)NS(=O)(=O)c2ccccc2)n[nH]c1=S,0,0.110212,20704 -220644,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.2807413,9591 -220647,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2=O)cc1,0,0.08980735,21933 -220662,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(N)=O)CC1,0,0.13338576,19005 -220671,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1,0,0.13074405,19192 -220672,O=C(NNC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1csc(N2CCOCC2)n1,0,0.1811631,15390 -220679,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.08599807,22136 -220680,CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.15159991,17681 -220684,COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.07052702,22744 -220699,COCCN(C(=O)COC(=O)c1oc2ccc(OC)cc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1393529,18567 -220702,CC(=O)Nc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1,0,0.23175675,12060 -220719,CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1,0,0.11218434,20566 -220734,COc1ccc(CCNC(=O)c2cccn2C)cc1,0,0.1969995,14252 -220740,CS(=O)(=O)Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.3432955,7255 -220741,Cc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCOCC1,0,0.06361633,22908 -220757,CC1CN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)O1,0,0.19595861,14320 -220762,COC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.11449965,20415 -220770,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.6205595,1854 -220771,CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.1390185,18589 -220794,O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1C(=O)O,0,0.54959595,2778 -220798,COc1ccc(C(=O)NNC(=O)C(=O)/C=C(\O)c2ccc(C)cc2)cc1,0,0.35282868,6965 -220808,O=C1CN(C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.101682484,21211 -220821,COc1ccc2oc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c(C)c2c1,0,0.58662766,2263 -220826,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccc2)cc1,0,0.12148979,19906 -220836,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.066286415,22843 -220843,COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1,1,0.16300555,16804 -220855,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1,0,0.23963636,11599 -220871,O=C(N/N=C/c1ccoc1)c1cc(Br)ccc1O,0,0.49170175,3681 -220872,CCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24759425,11180 -220886,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCCN1CCOCC1,0,0.17306918,15982 -220887,Cc1cc(OC(C)C(=O)NCCCN2CCCC2=O)c2c(C)c(C)c(=O)oc2c1,0,0.17091995,16164 -220904,CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.12595949,19538 -220932,Cc1c(Cl)cccc1NC(=O)Nc1cnccn1,0,0.20314144,13832 -220939,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)/C=C/c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.08382367,22245 -220941,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)[nH]c1=O,0,0.07937413,22433 -220942,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.11450172,20414 -220945,O=C(CNC(=O)c1ccc(Br)cc1)N/N=C/c1cccnc1,0,0.15411957,17470 -220977,CCc1ccccc1NC(=O)Nn1cnnc1,0,0.12555315,19570 -220979,COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2cccc(C)c2)c1,0,0.1319807,19103 -220983,O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09162668,21830 -220994,Cc1cc(C)cc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1,0,0.06520188,22873 -221003,O=C(Nc1cccnc1Cl)C1=NN(c2ccccc2)C(=O)CC1,0,0.16331299,16773 -221011,Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c(C)c(C)c(=O)oc2c1,0,0.09293863,21758 -221017,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1Cl,0,0.19939265,14093 -221023,Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.1970729,14242 -221028,Cc1c(OCC(=O)N2CCC(C(=O)NCCCC(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.057638034,23051 -221037,CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1,0,0.33682248,7461 -221042,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)c1,0,0.09065357,21889 -221069,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1121123,20571 -221072,COc1ccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.07688721,22544 -221104,COc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sc3c(c21)COC(C)(C)C3,0,0.22605139,12387 -221112,O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.23672362,11775 -221114,Cc1ccc2[nH]c(=O)c(CN(C)S(=O)(=O)c3cccc4nonc34)cc2c1,0,0.24130629,11501 -221136,Cc1cc(O)c2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1,0,0.33298534,7598 -221154,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.1250975,19606 -221168,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.22355126,12559 -221169,COc1ccc(/C=C2\SC(=S)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1,1,0.37197408,6391 -221175,N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1,1,0.96563506,3 -221192,COc1ccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1OC,0,0.22389835,12531 -221204,CCC1CCCCN1C(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.09653793,21548 -221220,COc1ccc(N2C(=NC(=O)CCCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.18448164,15164 -221254,CCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.13676706,18753 -221284,O=C(Nc1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.08148897,22346 -221307,O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1,0,0.09110713,21860 -221326,Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(F)cc12,0,0.4029228,5570 -221343,CC(NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C)c1ccccc1,0,0.17908369,15552 -221349,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.11505835,20383 -221351,COc1cccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)c1,0,0.17354842,15949 -221385,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC,0,0.14481989,18187 -221396,COc1ccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)cc1,0,0.1638149,16740 -221412,CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1,1,0.7429149,792 -221413,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OCc3ccccc3)cc2)no1,1,0.67642385,1311 -221416,CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.48000544,3880 -221429,CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1,0,0.1662424,16541 -221431,CCOc1cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.4532658,4414 -221450,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCN(c2ccccc2)CC1,0,0.29103282,9181 -221451,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.11237249,20557 -221457,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)nnn2-c2nonc2N)cc1,0,0.57417154,2430 -221464,COc1cccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.08081873,22369 -221468,COc1cccc(/C=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c1O,0,0.16623797,16542 -221480,O=S(=O)(NNC(=S)NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.24740392,11188 -221489,COc1cccc(OC)c1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08432513,22227 -221491,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10190894,21194 -221493,CCn1cc(CN2CCCC(CNC(=O)COc3ccccc3OC)C2)c(C)n1,0,0.12957244,19277 -221496,COc1ccc(Cl)cc1NC(=O)NNC(=O)c1ccccn1,0,0.21028769,13354 -221497,CCC(C)c1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.32951602,7704 -221519,Cc1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c(O)c1,0,0.19715565,14236 -221520,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccccc1F,0,0.122005016,19858 -221526,C=CCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21,0,0.37335283,6346 -221530,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O,0,0.3723981,6373 -221543,Cc1ccc(S(=O)(=O)NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.31906602,8069 -221550,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)c2)CC1,0,0.09617634,21573 -221556,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O,0,0.27967936,9655 -221559,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1=O,0,0.228664,12239 -221565,Cc1ccc(S(=O)(=O)N2CC3CC3C2C(=O)O)cc1,0,0.16151898,16912 -221568,O=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(Br)cc1,0,0.1868826,14989 -221575,Cn1nnnc1SCC(=O)Nc1ccccc1Br,0,0.1525911,17599 -221580,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23085679,12113 -221586,Cc1onc(-c2ccccc2)c1C(=O)N(C)CCc1ccccn1,0,0.20628846,13644 -221595,NC(=O)c1ccccc1NC(=O)c1ccoc1,0,0.15800239,17181 -221601,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.60867053,2011 -221610,COc1ccc(OC)c(S(=O)(=O)CC(O)COc2ccccc2Cl)c1,0,0.49478275,3630 -221617,CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1,0,0.18989486,14760 -221634,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.17151082,16123 -221676,Cc1onc(NC(=O)NC(=O)c2ccccc2F)c1Br,0,0.25231615,10944 -221686,CN(C)c1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1,0,0.12536664,19585 -221740,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(OC)c1,0,0.0954482,21605 -221742,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(F)cc1,0,0.09968364,21351 -221744,C=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,1,0.74641395,769 -221767,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1,0,0.47596094,3961 -221798,COc1ccc(NC(=O)CS(=O)c2ccc(F)cc2)cc1,0,0.17518266,15833 -221805,CCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.15719819,17241 -221827,CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3nc(C)cc(C)c3C#N)CC2)cc1,0,0.32798067,7749 -221835,COc1ccccc1S(=O)(=O)CC(O)COc1ccccc1Cl,0,0.35801557,6821 -221836,Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1,0,0.29195756,9127 -221837,O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1cccs1,0,0.28769532,9309 -221838,COc1ccc(CNC(=O)c2cc(C(=O)C3CC3)c[nH]2)cc1,0,0.15545002,17382 -221840,COc1ccccc1NC(C)=[N+](C)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.3597988,6764 -221846,O=C(NC1CC1)c1cc2cc(Br)ccc2s1,0,0.3313499,7651 -221852,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.6075444,2025 -221860,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0,0.5706283,2478 -221879,Cc1cccc(Nc2ncccc2C(=O)O)c1C,0,0.13596594,18810 -221882,COc1ccc(CN2CCNCC2)c(OC)c1OC,0,0.31695965,8154 -221887,CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](C)NC(=O)Cc1ccccc1,0,0.09328932,21738 -221919,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.5467163,2825 -221920,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,1,0.46375147,4192 -221930,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.30429888,8625 -221933,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1,0,0.24888042,11116 -221939,CC(C)CN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.17667338,15711 -221941,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,0,0.20372252,13798 -221977,CCCCCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.5606983,2607 -221982,COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1O,0,0.42654794,4994 -221988,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1,0,0.6812574,1266 -221992,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)cc2c1,0,0.36563647,6575 -221994,COc1cc2cc(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC,0,0.16015764,17014 -222033,CC(C)c1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N,0,0.41137648,5343 -222069,COC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1OC,0,0.16082382,16965 -222083,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl,0,0.22152302,12679 -222093,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.2800192,9642 -222095,O=C(CSc1ccccc1)Nc1ccc(N2CCOCC2)c(F)c1,0,0.20673254,13617 -222102,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,0,0.13081484,19187 -222108,COc1cccc(C(=O)COC(=O)c2cccs2)c1,0,0.20755994,13563 -222111,CCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27361965,9942 -222146,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)cc1,0,0.61113113,1975 -222150,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.46182892,4231 -222154,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0,0.23922458,11628 -222162,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.14044313,18495 -222166,CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.17855555,15590 -222189,Cn1ccnc1SCC(=O)Nc1cc(F)ccc1F,0,0.08782921,22049 -222191,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,0,0.6427219,1590 -222198,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(F)cc1,0,0.1802198,15454 -222202,CN(C)c1c(F)cc(C(=O)NC(=O)NCc2cccnc2)cc1F,0,0.10465265,21030 -222207,O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccco1,0,0.39638546,5743 -222218,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.54708326,2817 -222226,Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C,0,0.7098389,1024 -222231,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC,0,0.69178665,1181 -222233,CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.6235013,1813 -222256,CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1,0,0.22426121,12508 -222258,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CC[C@]2(O)C(=O)CO,0,0.21347149,13159 -222289,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1Cl,0,0.24663521,11222 -222291,Cn1c(CN(O)S(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F,0,0.28059322,9602 -222294,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.14572541,18110 -222295,O=C(O)c1cc2cc(F)ccc2[nH]1,0,0.13668413,18757 -222303,COCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(c2ccccc2F)CC1,0,0.26401666,10368 -222314,O=S(=O)(NCC(O)c1ccccc1)c1cc(Cl)sc1Cl,0,0.37232867,6377 -222322,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2cccc(C)c2)c1,0,0.35734153,6834 -222333,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],0,0.12675595,19484 -222339,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,0,0.45723107,4328 -222340,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0,0.18037967,15444 -222342,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0,0.07717519,22531 -222354,C[N+](C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,0,0.43745166,4735 -222364,Cc1cn[nH]c1,0,0.19856675,14145 -222374,CCCN1CCC[C@H](c2cccc(O)c2)C1,0,0.23949116,11608 -222384,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0,0.3375876,7435 -222392,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,0,0.5843354,2297 -222402,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,0,0.5701451,2483 -222404,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0,0.68559617,1232 -222407,CCCCC(CC)COS(=O)(=O)[O-],0,0.19824713,14163 -222414,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,0,0.22292934,12592 -222421,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,1,0.8543942,205 -222435,O=S(=O)([O-])CC(S)CS,0,0.35418883,6921 -222437,CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0,0.19816779,14169 -222439,CC1(C)C2CC[C@]1(C)[C@@H](O)C2,0,0.3787071,6198 -222461,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,0,0.35356843,6941 -222494,O=C1CCC(=O)N1CO,0,0.1218998,19866 -222510,C=C1Nc2ccccc2C(=O)N1c1ccccc1C,0,0.60898244,2006 -222525,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,0,0.5029086,3498 -222527,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,0,0.1600283,17023 -222546,NCC(O)c1cccc(O)c1,0,0.24167994,11477 -222604,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,0.3204138,8020 -222609,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0,0.40273738,5576 -222625,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,0,0.106913,20918 -222627,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.27183625,10005 -222630,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0,0.62624395,1772 -222640,O=C(O)c1cc(N=Nc2ccc([O-])c(C(=O)O)c2)ccc1[O-],0,0.30698204,8511 -222643,O=c1cc(O)c(Cl)c[nH]1,0,0.24157776,11484 -222669,OCCOC[C@H]1O[C@H](OCCO)[C@H](OCCO)[C@@H](OCCO)[C@@H]1OCCO,0,0.34182212,7301 -222673,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.42322543,5077 -222679,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,0,0.24150777,11488 -222683,CN(C)CC[C@@](O)(c1ccccc1)c1ccccc1Cl,0,0.4049648,5515 -222687,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,0,0.40753353,5454 -222715,CCC1(CC)C(=O)NC(=O)N(C)C1=O,0,0.1594316,17073 -222730,O=C(NNCS(=O)(=O)O)c1ccncc1,0,0.091492966,21839 -222743,C[S+](CCC(N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,0,0.23287773,11995 -222769,CC1CCN(c2ccc(-c3ccc(NC(=O)c4ccco4)cc3)nn2)CC1,0,0.40870938,5419 -222773,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C(C)(C)C)CS(=O)(=O)C4)CC2=O)cc1,0,0.17734674,15673 -222778,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCC[NH3+],0,0.080499716,22392 -222780,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C,0,0.19970828,14076 -222792,CCCCCCSc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1OC,0,0.9547124,9 -222801,O=C(NCCS(=O)(=O)N1CCCCCC1)c1ccccc1,0,0.14355089,18280 -222830,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.1349967,18886 -222832,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)C1,0,0.15639566,17301 -222848,CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.24510944,11309 -222857,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc3c(c1)OCO3)CS(=O)(=O)C2,0,0.27332643,9952 -222858,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)cc1C,0,0.3473933,7135 -222860,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.2546255,10819 -222881,O=C(CSc1c[nH]c2ccccc12)NC1CCCC1,0,0.18358572,15225 -222884,CCc1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.17863032,15588 -222891,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)Nc1ccc2c(c1)OCCO2,0,0.30351603,8645 -222895,Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1C,0,0.30954906,8432 -222900,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cc(F)ccc1F,0,0.24007767,11570 -222903,CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCN(C(C)C)C2,1,0.72019583,964 -222908,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)o1,0,0.16509475,16641 -222910,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(F)cc1,0,0.12898521,19323 -222916,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12,0,0.15062158,17753 -222925,Cc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,0,0.42297614,5084 -222928,O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1,0,0.23510414,11873 -222935,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1,0,0.18083122,15415 -222943,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1,0,0.4027936,5575 -222945,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1OC,0,0.15778589,17199 -222948,C=CCn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.15110016,17717 -222951,NS(=O)(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1,0,0.2897485,9224 -222960,CC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1,0,0.40336004,5560 -222964,CCOC(=O)c1ccsc1NC(=O)c1ccco1,0,0.23850314,11676 -222972,CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC,0,0.12643898,19507 -222990,Cc1nc2ccc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)cc2s1,0,0.28426322,9456 -223004,Cn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2ccccc21,0,0.4048241,5526 -223009,CCOC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.39265054,5832 -223031,O=C(COc1ccccc1)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.47201622,4036 -223034,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.21694605,12974 -223039,O=C(COc1ccccc1)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.33967066,7374 -223046,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.13539958,18860 -223047,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1,0,0.07084085,22731 -223049,COCCn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.14823511,17919 -223065,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1F,0,0.19548136,14352 -223094,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1OC,0,0.1867342,15001 -223100,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.5746411,2424 -223120,O=C1CC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)Oc2ccccc21,0,0.13872276,18616 -223123,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.2612282,10490 -223133,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.13094643,19180 -223141,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cc2ccccc2o1,0,0.49196503,3674 -223162,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC1CCCC1,0,0.10147426,21234 -223167,Cc1ccc(C)c(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)c1,0,0.27561793,9843 -223171,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(OC)c1,0,0.27108237,10032 -223174,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1F,0,0.20924135,13432 -223191,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCCc1ccccc1,0,0.06496117,22877 -223195,O=C(CCl)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,1,0.6189269,1888 -223196,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCC1CCCO1,0,0.061836377,22950 -223199,CN(C(=O)CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1,0,0.089612514,21948 -223211,COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,0,0.33089426,7664 -223227,Nn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccco1,0,0.10385012,21083 -223228,COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc(OC)c1OC,0,0.78145117,536 -223233,Cc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc21,0,0.6473755,1550 -223236,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1,0,0.56071275,2606 -223238,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)c(OC)c1,0,0.09774506,21464 -223240,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1,0,0.3690477,6476 -223242,COc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.5336105,3025 -223255,COc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)cc1,0,0.5304364,3082 -223259,COc1cccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)c1,0,0.17288479,16009 -223269,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.09933453,21368 -223271,Cc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)cc1,0,0.5492059,2782 -223284,COCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.105514385,20988 -223289,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1,0,0.25972003,10563 -223308,CCOc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1,0,0.16943468,16276 -223314,CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O,0,0.42410335,5061 -223319,CC(=O)Nc1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1,0,0.1610558,16945 -223320,COc1ccc(C)cc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O,0,0.38093397,6131 -223334,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1cccs1,0,0.30560225,8573 -223344,Cc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1C,0,0.1822013,15313 -223351,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NC1CCCC1,0,0.09442067,21675 -223361,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.10225383,21171 -223366,Cc1ccc(CNC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.12762196,19418 -223369,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1,0,0.16822837,16375 -223372,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1,0,0.11322035,20501 -223373,Cc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.1538054,17496 -223374,CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)c(=O)n1N,0,0.12750904,19430 -223382,Cc1ccc2nc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.65157986,1512 -223385,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccco3)o2)cc1,0,0.26719064,10213 -223391,COc1ccc(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)cc1,0,0.37391648,6334 -223393,CC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.49956027,3562 -223402,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCOCC1,0,0.04765249,23179 -223412,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)nc1C,0,0.49836853,3577 -223413,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,0,0.08103078,22361 -223417,Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1,0,0.30096823,8750 -223428,CCCC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1,0,0.20019875,14038 -223431,CC(C)CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.1257349,19552 -223438,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3c(F)cccc3Cl)co2)CC1,0,0.32175854,7962 -223443,COc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1,0,0.30982915,8420 -223468,Cc1sc(NC(=O)C2=COCCO2)c(C#N)c1C,0,0.42740807,4976 -223495,Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(C)c1,0,0.16159315,16906 -223501,COc1ccc(OC)c(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.15114506,17713 -223528,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)n(N)c2=O)cc1,0,0.14195672,18393 -223549,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NCC1CCCO1,0,0.15226538,17626 -223572,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.11059682,20673 -223578,CCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.14707339,18005 -223581,Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.12363828,19718 -223596,Cc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.5122138,3349 -223606,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,0,0.6100725,1989 -223608,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.57404643,2431 -223613,Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1,0,0.21952277,12791 -223625,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1cccnc1,0,0.1247178,19639 -223632,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)c1,0,0.10350329,21095 -223636,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)c1,0,0.112008765,20579 -223637,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CC2)c1,0,0.1237646,19709 -223648,CC(NS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,0,0.15358253,17514 -223651,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.14226465,18374 -223679,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)no1,0,0.22630176,12373 -223689,Cc1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1,0,0.21305938,13185 -223720,O=C(c1cccc(Cl)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.14938197,17839 -223721,COc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12,0,0.52523166,3153 -223758,CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.13536055,18861 -223762,CCc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.3054348,8580 -223814,COc1ccccc1-n1ccnc(SCC(=O)NCc2ccccc2)c1=O,0,0.14861582,17888 -223816,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.1991566,14111 -223832,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1,0,0.23758076,11723 -223834,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,0,0.22039619,12752 -223844,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCO3,0,0.6079232,2020 -223857,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(F)c1,0,0.17142478,16129 -223865,COC(CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1)OC,0,0.13896018,18599 -223884,CCCCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.08805527,22037 -223886,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.113170445,20505 -223892,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,1,0.09354524,21727 -223893,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.18283726,15282 -223894,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.09701465,21512 -223895,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1OC,0,0.06470501,22889 -223905,O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)NC1CCCC1,0,0.19703299,14248 -223925,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)NCC1CCCO1,0,0.38855007,5925 -223934,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1,0,0.085028514,22193 -223938,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cccc(F)c2)cc1,0,0.2590312,10600 -223986,CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.7775362,554 -223990,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/c3ccccc3)CC2)cc1,0,0.1693811,16280 -224010,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1,0,0.098980576,21399 -224011,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.09814224,21441 -224018,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.09978355,21345 -224023,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.122953154,19775 -224029,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1,0,0.29594696,8972 -224043,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)c1,0,0.078293025,22488 -224044,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1,0,0.072605364,22679 -224052,CCn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.26763985,10196 -224078,CCc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.32967332,7698 -224083,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)cc1,0,0.20409976,13771 -224116,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C(C)Oc3ccccc3)CC2)cc1,0,0.15737556,17236 -224154,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1,0,0.13892856,18601 -224177,Cc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2,0,0.15887596,17112 -224193,CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.086219095,22126 -224198,O=C(NCCS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccc(F)cc1,0,0.12189337,19869 -224214,CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3,0,0.6103279,1983 -224223,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1F,0,0.35339603,6948 -224224,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(C)cc1,0,0.30786586,8488 -224225,COc1cccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1,0,0.6036134,2071 -224227,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F,1,0.36945027,6462 -224228,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCCN1CCOCC1,0,0.15784611,17194 -224232,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccnc1,0,0.43224972,4856 -224246,CS(=O)(=O)c1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1,0,0.08659116,22108 -224247,COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1,0,0.27134937,10023 -224261,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,0,0.17172731,16104 -224262,COc1cccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)c1,0,0.14904125,17861 -224266,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2)c2ccccc21,0,0.10937389,20760 -224310,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1,0,0.1124166,20553 -224316,CC(C)Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15331884,17537 -224328,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc(OC)cc2)cc1,0,0.14536864,18148 -224339,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(C)cccc4s3)cc2)CC1,0,0.2812492,9570 -224340,CN(C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1,0,0.57573354,2406 -224342,COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12,0,0.4040014,5540 -224345,COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)CCCC4)nc12,0,0.57513183,2412 -224346,CN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3,0,0.28607634,9373 -224353,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccncc1,0,0.1991161,14114 -224381,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.20154357,13952 -224392,Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1,0,0.2095242,13411 -224396,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(C)cc2)c2ccccc21,0,0.11096318,20643 -224398,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1,0,0.17492568,15847 -224411,CCOc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12,0,0.67870504,1290 -224415,CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)n1,0,0.22851779,12246 -224418,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2,0,0.16451797,16691 -224423,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc(C)cs3)nc1=O)CCC2,0,0.22738965,12313 -224439,Cn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2,0,0.15208432,17641 -224443,COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1,0,0.22860162,12243 -224465,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1OC,0,0.133481,18999 -224477,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.37122262,6417 -224480,O=C(NCc1nnnn1-c1ccc(F)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12848084,19357 -224488,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.37470245,6319 -224494,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)c1,0,0.20003793,14051 -224507,O=C(Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.074877344,22613 -224511,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,0,0.119170435,20086 -224528,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.11960221,20050 -224537,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nnc(SCC)s3)n12,0,0.14345132,18289 -224548,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC3CCCCC3)n12,0,0.060320523,22990 -224567,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1,0,0.15334867,17533 -224583,COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)c(OC)c1,0,0.17276412,16019 -224588,CCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.063086316,22917 -224592,CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.11538551,20359 -224593,Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.05955291,23008 -224595,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.1255107,19575 -224597,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.21368721,13147 -224633,COc1ccccc1NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.16469613,16670 -224645,COc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OC)c1OC,0,0.3243352,7854 -224648,Cc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.08382846,22244 -224659,COc1cccc(C(=O)NCCS(=O)(=O)N(C)C2CCCCC2)c1,0,0.108153924,20839 -224662,CN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.12426036,19667 -224665,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccccn2)c1,0,0.07869035,22466 -224677,CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.1950121,14386 -224682,CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,0,0.21466798,13091 -224700,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)cc3c2N1CCC3,0,0.23620465,11806 -224730,COc1ccc(CCNC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1OC,0,0.09752141,21473 -224736,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(=O)n2c1,0,0.31869048,8083 -224748,CC(=O)Nc1ccc(S(=O)(=O)NCc2nnnn2-c2ccc(F)cc2)cc1,0,0.19704884,14245 -224774,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1c(F)cccc1F,0,0.02223401,23296 -224778,COc1ccc(OC)c(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.15006372,17782 -224805,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.15353031,17518 -224814,COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.24110644,11510 -224817,COc1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1,0,0.27163723,10012 -224840,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.68714136,1225 -224847,Cc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)nc(=O)n2c1,0,0.3635851,6647 -224855,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccc(C)cc4n3)C(c3ccc(C)cc3)C2)cc1,0,0.5355096,2994 -224879,Cc1ccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)cc1,0,0.14489187,18179 -224889,CC(=O)Nc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.13535719,18862 -224938,CS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.18456368,15159 -224940,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.20465654,13746 -224957,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3F)nc(=O)n2c1,0,0.27247542,9984 -224968,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc2c1,0,0.18779679,14927 -224978,COC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.258898,10607 -224988,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCC1,0,0.25018427,11043 -225040,Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1,0,0.34340966,7250 -225044,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.28921252,9254 -225056,COc1ccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.20395152,13783 -225077,CCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.20356874,13808 -225080,O=C(NC1CCCCCC1)c1c(O)nc2sccn2c1=O,0,0.20851408,13481 -225081,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.3429425,7270 -225101,COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)C(=O)O)cc1,0,0.33310008,7591 -225112,Cc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.8812963,120 -225116,O=C(Cc1ccccn1)c1ccccc1,0,0.19395581,14471 -225141,CCc1ccc(O)c(CNCCNCc2cc(CC)ccc2O)c1,0,0.6509887,1516 -225151,Oc1ccc[n+](/C=C\c2ccccc2)c1,0,0.4870156,3758 -225181,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.22204797,12642 -225284,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.26840928,10147 -225302,CC1C(=O)N2CCCc3cc(NC(=O)C4CCCCC4)cc1c32,0,0.28465852,9430 -225305,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccccn4)cc1c32,0,0.119903855,20025 -225323,CC1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.34721974,7141 -225423,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.09928126,21374 -225429,CC(C)(C)c1csc(NC(=O)C2COc3ccccc3O2)n1,0,0.43860215,4722 -225434,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cccs1,0,0.25698808,10698 -225440,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccco1,0,0.21506877,13065 -225455,COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.21335295,13167 -225458,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1C,0,0.27837965,9723 -225518,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc(C)c1C,0,0.40306473,5565 -225530,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.11755046,20216 -225539,CCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.058988586,23018 -225542,COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1,0,0.12684904,19475 -225562,COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.12406144,19687 -225571,COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1OC,0,0.1431352,18316 -225576,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NC1CCCC1,0,0.08560551,22157 -225605,Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)no1,0,0.41351667,5292 -225611,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.20632765,13641 -225630,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCc1ccccc1,0,0.14929754,17844 -225636,COc1cccc(C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1,0,0.16231784,16853 -225664,Cc1csc2nc(O)c(C(=O)NCCCN3CCCC3=O)c(=O)n12,0,0.13007618,19240 -225697,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1cccc(F)c1,0,0.21842562,12868 -225716,COc1cccc(C(=O)NCCS(=O)(=O)NCC2CCCO2)c1,0,0.0841993,22233 -225718,COc1cccc(C(=O)NCCS(=O)(=O)NCc2cccs2)c1,0,0.11040822,20683 -225725,CC1CCCCC1NS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.07714575,22533 -225726,O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.07864257,22468 -225735,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)c(F)c1,0,0.0971724,21498 -225748,Cc1nc2ccccn2c(=O)c1NC(=O)c1cccc2ccccc12,0,0.34535676,7192 -225762,CSc1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,0,0.38381055,6048 -225771,CC(C)NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.35100642,7013 -225774,COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NC(C)c3ccccc3)cs2)c1,0,0.43655288,4754 -225780,CCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.245113,11308 -225782,O=C(NCC(c1ccco1)N1CCOCC1)c1c(F)cccc1F,0,0.11196065,20580 -225801,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NC3CCCC3)co2)CC1,0,0.10010712,21328 -225802,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NCC1CCCO1,0,0.10295194,21127 -225827,COc1cccc(NC(=O)COc2cccc3c2CCNC3=O)c1,0,0.27042904,10062 -225838,O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O,0,0.4900677,3710 -225848,COc1ccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)cc1,0,0.25660068,10725 -225849,O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1cccc(F)c1,0,0.19854856,14146 -225863,NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.11526139,20368 -225867,CCN(CC)c1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.23878838,11652 -225887,Cc1ccc(C)c(Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.4674958,4119 -225890,CCCCCCSc1cccc(-c2nc3ccc(Cl)cn3c2NCc2ccccc2)c1,1,0.9537887,10 -225891,CCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12,1,0.8832934,113 -225911,CCS(=O)(=O)n1c(Cc2cccs2)nc2ccccc21,0,0.30054253,8769 -225932,Cc1ccc2ccc[n+](Cc3ccccc3)c2c1,0,0.37176958,6396 -225944,Cc1ccn2c(=O)c(NC(=O)c3cccs3)c(C)nc2c1,0,0.23768225,11717 -225945,COc1ccccc1NC(=O)Nc1nc(CC(=O)NCc2cccnc2)cs1,0,0.16901451,16309 -225946,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1,0,0.16344212,16764 -225978,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCCC1,0,0.14449255,18207 -225980,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OCc1ccccc1,0,0.13796307,18681 -225983,CC(C)CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.37784725,6225 -225984,CC(C)CC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.49146673,3684 -225992,Cc1cccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc12,0,0.35992125,6757 -225994,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.42939642,4920 -226003,CN(C)c1ccc(CCN2CCOCC2)cc1,0,0.22342819,12566 -226026,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.410872,5358 -226048,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCCC2,0,0.1404487,18494 -226063,COc1ccc(C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1OC,0,0.113375254,20484 -226068,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2,0,0.1897061,14770 -226070,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.14687568,18020 -226079,O=C(NCCc1ccccc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.11546745,20353 -226082,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)CC1,0,0.08207181,22317 -226088,Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1[N+](=O)[O-],0,0.56821084,2515 -226093,O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(Cl)ccc1Cl,0,0.44836807,4507 -226104,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)cc1F,0,0.13879116,18607 -226105,O=C(NCCc1ccccc1)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.3775238,6235 -226106,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.2491425,11100 -226137,CSc1cccc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)c1,0,0.23982255,11589 -226138,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1,0,0.19135568,14650 -226148,COc1cccc(CNC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1,0,0.15995623,17029 -226150,CC(=O)Nc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.48203245,3837 -226162,COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1,0,0.4594272,4281 -226175,COc1ccc(N2CCN(C(CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1,0,0.13419361,18944 -226187,COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.20979014,13388 -226190,CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.17608814,15771 -226195,COCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c([nH]c3ccccc32)c1=O,0,0.42727324,4979 -226200,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)no1,0,0.11467119,20406 -226233,COc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.09271271,21768 -226236,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccn1,0,0.21046145,13342 -226237,COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.31162024,8333 -226255,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1OC,0,0.08559118,22158 -226258,COC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.11791212,20190 -226259,CCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.3275825,7761 -226266,CN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1,0,0.15497974,17414 -226285,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1,0,0.40083057,5629 -226318,Cc1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCN(C)CC2)cc1,0,0.21775253,12926 -226319,COc1ccccc1NC(=O)COc1cccc2c1CCNC2=O,0,0.2738049,9932 -226328,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.12882937,19334 -226333,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(F)cc1,0,0.17329688,15970 -226337,CC(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.07093629,22726 -226343,C=CCNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.091610886,21832 -226348,COc1ccc2cc(CCNC(=O)c3cc4ccccc4o3)c(=O)[nH]c2c1,0,0.5961269,2158 -226356,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2,0,0.3707965,6429 -226360,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1,0,0.11406644,20444 -226363,O=C(NCCS(=O)(=O)NCc1ccco1)c1ccccc1,0,0.1216173,19898 -226364,CSc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O,0,0.16870394,16327 -226373,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1,0,0.0475992,23180 -226375,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccccc1,0,0.1362481,18789 -226389,CCOC(=O)c1c[nH]c(=S)n(-c2ccccc2)c1=O,0,0.22439021,12498 -226400,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.1743206,15887 -226432,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C(=O)c1c[nH]c2ccccc12,0,0.16736276,16451 -226466,O=C(COc1ccc(Cl)cc1)NCc1n[nH]c(=O)c2ccccc12,0,0.253586,10869 -226481,CC(C)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1,1,0.77468824,574 -226493,CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2ccc(OC)cc2s1,0,0.5999781,2111 -226522,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccccc1Cl,0,0.08298812,22289 -226525,CCOc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.15232472,17621 -226530,O=C1CC2(CCN(C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)CC2)Oc2ccccc21,0,0.11891281,20111 -226543,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.08757685,22062 -226550,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)OCO2,0,0.095151186,21628 -226556,Cc1cccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)nc12,0,0.65939903,1444 -226558,CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1,0,0.15748793,17222 -226559,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.20189415,13926 -226568,Cc1cc(C)cc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c1,0,0.29905,8846 -226613,O=C(CSc1ccc(F)cc1)Nc1nnc(-c2ccco2)o1,0,0.113686025,20469 -226617,COc1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1OC,0,0.1364121,18778 -226655,COc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c(OC)c1,0,0.27705964,9786 -226656,Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1,0,0.13286954,19045 -226659,COc1ccc2c(c1)sc(=NC(=O)CS(=O)(=O)c1ccc(F)cc1)n2C,0,0.5129143,3343 -226674,CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(C)cc(C)c2s1,0,0.8078361,392 -226692,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.08543147,22166 -226709,CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.32365292,7879 -226718,C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.40382406,5548 -226721,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1,0,0.24621242,11248 -226730,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccco1,0,0.08365065,22257 -226732,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,0,0.12287056,19780 -226757,c1ccc(-c2cncn2-c2ccccc2)cc1,0,0.386023,5988 -226759,COc1ccc2c(c1)C(c1ccc(Cl)cc1)NC(=O)C2,0,0.6026693,2081 -226763,Cc1csc2nc(O)c(C(=O)NCC3CCCO3)c(=O)n12,0,0.1749887,15841 -226779,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.07691382,22543 -226780,COc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1OC,0,0.06274,22926 -226785,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)C1,0,0.20750691,13569 -226788,COc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.20387472,13787 -226790,CCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.1757319,15795 -226808,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21,0,0.34788343,7124 -226815,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,1,0.33073097,7667 -226845,C[C@]1(CC/C(=C/CO)CO)[C@H](CO)CC[C@@]23COC(=O)C2=CCC[C@@H]31,0,0.3642684,6623 -226862,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NCc1ccccc1,0,0.13622439,18792 -226889,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.2784237,9719 -226895,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)ccc1F,0,0.14309743,18320 -226897,Cc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.20252684,13877 -226901,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccco1,0,0.22812614,12261 -226910,NC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.17765102,15649 -226915,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)NCc1ccccc1,0,0.12908114,19307 -226920,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.6748472,1328 -226924,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1,0,0.1407642,18473 -226929,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09646341,21554 -226947,Cc1ccc(N2CC(C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1,0,0.038129855,23260 -226966,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1CCC1,0,0.06629441,22842 -226969,CCCCOC(=O)c1ccccc1N,0,0.23071446,12132 -226971,CN1CCC[C@H]1c1cccnc1,0,0.18969697,14772 -226980,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.19788025,14188 -226997,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17228577,16050 -227006,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCC(C(F)(F)F)C1,0,0.24832244,11140 -227012,CC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1,0,0.11497516,20386 -227016,O=C(CCNC(=O)c1ccccc1Cl)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.10988647,20727 -227023,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Br)ccc1O,0,0.37057713,6436 -227031,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.12247499,19823 -227039,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)N1CCCC1=O,0,0.054347094,23103 -227047,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.11996436,20020 -227054,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.20239744,13889 -227062,CCOc1ccc(CCNC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OCC,0,0.14203323,18389 -227073,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.07404333,22638 -227107,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)c1,0,0.12952225,19281 -227112,CC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1C,0,0.369143,6473 -227116,Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1C,0,0.13418017,18945 -227143,CC(OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC1CCCCC1C,0,0.07891948,22453 -227146,Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.08800083,22038 -227148,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.17482181,15855 -227153,Cc1cc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)c(C)o1,0,0.2676572,10194 -227155,CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15004155,17785 -227159,COc1ccccc1CCNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.036798287,23269 -227188,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.070212185,22756 -227190,Cc1ccc(C)c(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.3093068,8440 -227207,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09668372,21537 -227209,COc1ccc2oc(C(=O)OCC(=O)Nc3ccccc3OC)c(C)c2c1,0,0.3668255,6536 -227214,COCCN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08251888,22304 -227222,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.26532915,10304 -227223,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)cc1,0,0.14999802,17792 -227232,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.050262883,23147 -227255,CC1CC(C)CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.11631955,20307 -227261,COc1ccccc1OCCNC(=O)C(CCSC)NS(=O)(=O)c1ccccc1F,0,0.08346577,22266 -227307,CC1CCCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)C1,0,0.059586577,23007 -227310,O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccco1,0,0.11247966,20550 -227326,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.11313671,20510 -227336,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.074585624,22622 -227351,CCc1noc(C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.14395797,18246 -227368,COc1ccccc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.12741537,19437 -227381,Cc1cc(-n2c(C)cc(C(=O)CSc3nncn3C(C)C)c2C)no1,0,0.34474492,7205 -227430,COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1S(=O)(=O)N1CCOCC1,0,0.09874044,21410 -227437,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1=COCCO1,0,0.084695324,22206 -227439,COCCN(CCOC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.14901887,17865 -227454,CCCCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.34839195,7094 -227476,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.17260998,16030 -227479,O=C(Nc1ccccc1N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2377315,11714 -227489,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.096601196,21545 -227501,COc1ccc(CC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16120325,16936 -227510,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NNC(=O)c1cccs1,0,0.1326276,19056 -227514,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccco1,0,0.3062014,8546 -227517,CCN(CC)c1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)Nc1ccc(OC)cc1,0,0.4409855,4659 -227523,COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1OCC(=O)N1CCOCC1,0,0.07924621,22438 -227550,Cc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.114430286,20423 -227561,O=C(COC(=O)C1CCC1)Nc1ncc(Cl)cc1Cl,0,0.078334,22484 -227565,COc1ccc(OCCOC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.15676442,17270 -227568,Cc1ccccc1-c1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1C,0,0.1729374,15998 -227586,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1,0,0.07199816,22700 -227661,CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.1557292,17357 -227669,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn3ccccc3n2)cc1OCC,0,0.16039215,16998 -227675,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.13796589,18680 -227692,COc1ccc(CC(=O)Nc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.1115248,20613 -227701,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1OCC,1,0.5988305,2128 -227709,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.115256324,20370 -227717,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.047901496,23175 -227719,COc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)c(OC)c1OC,0,0.42153174,5124 -227741,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.20135541,13960 -227743,O=C(c1cc2ccccc2o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.2872908,9323 -227748,CCOc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.21540393,13050 -227756,COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.21995632,12772 -227758,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC2CCCC2)cc1,0,0.12903495,19312 -227769,O=C(COC(=O)c1cccc(O)c1)c1ccccc1,0,0.24502403,11314 -227783,Cc1cc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C(C)C)cc1Cl,0,0.32606387,7806 -227816,COc1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.23520793,11868 -227819,CC(=O)c1sc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)nc1-c1ccccc1,0,0.8029555,417 -227820,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)c(=O)[nH]c1=O,0,0.06961356,22775 -227829,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.24881938,11118 -227839,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.14318468,18312 -227844,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.2584444,10623 -227883,CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.08443064,22220 -227895,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.4289558,4931 -227906,Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1C,0,0.08171304,22337 -227914,Cc1cccc(C(C)C)c1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.078239106,22493 -227919,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1,0,0.036937833,23268 -227939,COc1cccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.09810122,21444 -227957,CCc1noc(C)c1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.33729884,7443 -227970,COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N2CCOCC2)c1C,0,0.12448713,19655 -227977,CSc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.16829853,16364 -227979,O=C(COC(=O)Cc1ccc(F)cc1)NCCc1ccccc1,0,0.074719064,22618 -227995,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CCOc2ccc(C)cc2)c1,0,0.12486672,19628 -228012,COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.14588726,18095 -228015,Cc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)no1,0,0.35358667,6938 -228056,CC(=O)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.14427148,18228 -228060,CCOc1ccc(OCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.10026605,21319 -228061,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.078774795,22462 -228063,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)cc1,0,0.37885797,6193 -228068,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccccc1O,0,0.41348344,5294 -228097,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)c1ccccc1,0,0.20473517,13744 -228104,COc1ccc(CC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N1CCOCC1,0,0.19935566,14095 -228107,Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1,0,0.13490969,18895 -228119,Cc1cccc(OCCCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.20735057,13582 -228125,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC(C)O1,0,0.16825862,16369 -228147,Cc1ccc(Cl)c(NC(=O)COC(=O)C2CCC2)c1Cl,0,0.10069841,21280 -228168,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1,0,0.20480365,13740 -228186,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.1643907,16695 -228188,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cn1,0,0.18807459,14901 -228195,O=C(COC(=O)c1cc(Br)ccc1O)NNC(=O)c1ccc(Cl)cc1,0,0.2187319,12845 -228214,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1,0,0.11114873,20634 -228235,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.44172516,4644 -228245,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(F)c(F)c1,0,0.13490854,18896 -228266,CC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.19733834,14220 -228284,CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.20374629,13795 -228293,Cc1c(C(=O)Nc2ccccn2)oc2ccc(Br)cc12,0,0.45798954,4309 -228294,Cc1ccc(SCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1C,0,0.06388454,22904 -228296,COc1cccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1,0,0.35590255,6873 -228314,CCOc1ccc(CCNC(=O)c2c(C)noc2C)cc1OCC,0,0.31235808,8300 -228317,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCC1,0,0.119279765,20077 -228344,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1,0,0.100226924,21321 -228362,CC1CCC(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)CC1,0,0.07874115,22464 -228378,O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCOCC1,0,0.5824676,2320 -228404,COc1cccc(CNC(=O)CSCC(=O)Nc2ccc(C)cc2)c1,0,0.15801385,17180 -228406,COc1ccc(CCN2CC(C(=O)Nc3ccccc3F)CC2=O)cc1OC,0,0.12728961,19445 -228416,O=C(Cc1ccsc1)NNC(=O)c1ccc(F)cc1,0,0.09650575,21552 -228443,CC1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.06141213,22968 -228447,CCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14295469,18329 -228471,O=C(COC(=O)c1ccccc1Br)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15265913,17594 -228473,O=C(COC(=O)c1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1339815,18965 -228475,CC1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)CC(C)O1,0,0.12181121,19878 -228492,Cc1ccnc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.20609182,13657 -228519,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cn3)c2)cc1,0,0.35890687,6798 -228548,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.4067831,5474 -228553,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15429679,17459 -228557,CN(C)C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1,0,0.38355982,6052 -228566,O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.21814612,12896 -228567,COc1cccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.08988687,21925 -228568,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(Cl)c2)CC1,0,0.4756748,3964 -228570,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.24536301,11299 -228578,CCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.041576862,23237 -228580,CC(C)CN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15225562,17627 -228582,Cc1cccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1,0,0.43085966,4882 -228601,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(OC)c(OC)c1OC,0,0.14184217,18399 -228609,COc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1C,0,0.1529288,17577 -228610,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.20922929,13435 -228616,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.15448302,17446 -228622,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1OCCOc1ccccc1,0,0.26803565,10171 -228640,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.086642124,22106 -228647,CCc1ccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.13340372,19004 -228648,CCCCn1c(N)c(N(CCOC)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.1223855,19830 -228657,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(Br)cc1,0,0.20774338,13556 -228679,Cc1ccsc1C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1,0,0.11006257,20715 -228682,COc1ccc(CCN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.22055253,12740 -228686,COc1ccccc1C(=O)NCCC(=O)N1CCN(C(C)=O)CC1,0,0.05803684,23042 -228695,Cc1ccc(C(=O)NCC(=O)OCCOc2ccccc2Cl)cc1,0,0.19713955,14238 -228704,O=C(CNC(=O)c1ccccc1F)OCCOc1cccc(Cl)c1,0,0.15956055,17066 -228717,Cc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1,0,0.4918305,3677 -228731,CC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1,0,0.20623527,13647 -228735,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.20392047,13784 -228750,COc1ccccc1C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.14027578,18514 -228763,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1,0,0.059694927,23006 -228778,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1,0,0.18726292,14950 -228779,Cc1ccc(SCC(=O)OC(C)C(=O)NC2(C#N)CCCCC2)cc1,0,0.2796366,9657 -228790,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.13493653,18892 -228795,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.32849658,7734 -228805,CCC(CC)c1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.10367059,21089 -228818,COc1ccc(CC(=O)Oc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.096558794,21547 -228822,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1,0,0.14745009,17972 -228838,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.08838437,22012 -228843,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccnc1Cl,0,0.22297639,12587 -228901,Cc1c(NC(=O)C(C)OC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.116809346,20271 -228907,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.14617854,18065 -228910,CCOc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC,0,0.49172205,3679 -228920,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccc(Cl)cc1,0,0.46321803,4205 -228930,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)[nH]c1=O,0,0.06282844,22925 -228940,COc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.2984884,8869 -228956,O=C(Oc1ccc(-c2nnco2)cc1)c1ccco1,0,0.19983089,14064 -228962,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.2157894,13031 -228981,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F,0,0.32032013,8022 -228983,CCCCn1c(N)c(N(CC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.11871305,20129 -228990,Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1,0,0.14625843,18059 -228991,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.23733512,11739 -229001,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.11385729,20453 -229018,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.11980078,20031 -229034,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)cc4)CC3)c2c1C,0,0.513692,3328 -229043,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)cc1[N+](=O)[O-],0,0.0758065,22580 -229049,COc1cccc(NC(=O)CN(C)C(=O)CC2CC3CCC2C3)c1,0,0.12882063,19336 -229060,Cc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1,0,0.61386025,1932 -229068,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.19692668,14256 -229074,Cc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.12393689,19695 -229083,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.190114,14736 -229090,NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-],0,0.7831615,530 -229091,Nc1c(Cl)cc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1Cl,0,0.7862012,510 -229128,CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.13380912,18977 -229131,COc1ccc(-c2csc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)n2)cc1OC,0,0.20991184,13375 -229140,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.084932394,22200 -229162,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.16795127,16392 -229163,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sccc2C)CC1,0,0.2527845,10910 -229170,O=S(=O)(c1ccc(Oc2ccc(F)c(Cl)c2)nc1)N1CCOCC1,0,0.3361052,7484 -229174,Cc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(C)c1,0,0.13316058,19025 -229175,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.14999393,17793 -229177,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.07957692,22426 -229186,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCc1c(C)noc1C,0,0.057756446,23048 -229188,COc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.28463158,9432 -229217,COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.30050045,8770 -229219,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(OC)c1OC,0,0.32307547,7908 -229220,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(Br)c1,0,0.44629475,4554 -229231,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11344229,20481 -229252,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1c(F)cccc1Cl,0,0.25101715,11001 -229265,CCOc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.37142625,6410 -229267,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O,0,0.1324062,19069 -229287,O=C(NCCC(=O)N1CCCCCCC1)c1ccc(Cl)cc1,0,0.10012725,21326 -229302,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06478877,22888 -229313,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C,0,0.44065118,4668 -229318,CCOc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1OCC,0,0.29221255,9115 -229334,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1N1CCCCC1,0,0.12782502,19403 -229336,CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C,0,0.34659952,7163 -229338,CCCCCN(C(=O)CCC(=O)OCCOc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.20568432,13683 -229341,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2C)C1=O,0,0.14739874,17979 -229343,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08063716,22380 -229345,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2ccccc2c1,0,0.14226796,18373 -229352,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSCc1c(C)noc1C,0,0.21392761,13136 -229353,O=C(CNC(=O)c1ccccc1)OCc1nnc(-c2ccccc2)o1,0,0.09007415,21919 -229365,O=C(c1cc(Br)c(Br)s1)N1CCOCC1,0,0.15641612,17300 -229381,CC(C)CN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09493793,21644 -229412,COc1ccccc1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.116416216,20301 -229428,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18653925,15024 -229433,O=C(COC(=O)CSc1ccc(Br)cc1)NCc1ccco1,0,0.12965204,19270 -229461,COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1,0,0.09531246,21616 -229463,O=C(COC(=O)C1CCC1)NC(=O)c1ccccc1,0,0.08442832,22221 -229464,CCc1cc2c(=O)n(CCCOC)c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nc2s1,0,0.1634253,16765 -229466,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)cc1OC,0,0.21512416,13062 -229467,COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)c2c1,0,0.15363172,17510 -229468,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C(=O)N(C)C)c1C,0,0.23479743,11885 -229472,COc1ccc2oc(C(=O)NC3(C)CCS(=O)(=O)C3)c(C)c2c1,0,0.12572788,19553 -229487,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccccc1,0,0.15577613,17355 -229508,Cc1ccc(C(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.22942351,12208 -229511,Cc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.13093233,19181 -229512,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(F)cc3F)nc2n1,0,0.14255188,18356 -229538,CC(NC(=O)c1ccco1)c1ccc(-n2ccnc2)cc1,0,0.20786743,13537 -229539,CCC(C)N(C(=O)COc1ccc(Cl)c2cccnc12)C1CCS(=O)(=O)C1,0,0.24107747,11515 -229542,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1,0,0.19469158,14415 -229552,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.14230132,18371 -229560,CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)nc1N,0,0.061395388,22970 -229576,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1,0,0.032930948,23277 -229586,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1,0,0.09404792,21695 -229595,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.041031223,23243 -229604,CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O,0,0.24889548,11115 -229618,CCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.04166638,23236 -229630,CC(C)CCOc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.13561949,18837 -229636,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.09264424,21769 -229640,COc1ccc2oc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1,0,0.22572288,12417 -229648,O=C(CCNC(=O)c1ccc(Cl)cc1)NCC(c1ccco1)N1CCCCC1,0,0.11919448,20084 -229651,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O,0,0.13305882,19032 -229653,O=C(COC(=O)Cc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.20618851,13650 -229664,Cc1cc(C)c2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.39035016,5883 -229665,O=C(c1cc2ccccc2cc1O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.6079312,2019 -229669,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c(=O)c2c1C,0,0.3668111,6539 -229670,CCc1nc2ccccc2c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.20774737,13555 -229700,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccc(F)cc2s1,0,0.40659037,5478 -229721,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.32191193,7957 -229724,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.2161572,13015 -229744,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.3100586,8404 -229747,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.19023268,14724 -229748,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09933199,21370 -229750,O=C(COc1ccc(F)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.2755842,9845 -229759,Cc1c(C(=O)Nc2ccccn2)oc2c(Cl)cccc12,0,0.4925232,3665 -229762,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1,0,0.18619174,15043 -229768,COc1cccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1OC,0,0.18671302,15003 -229780,Nc1cc(N)nc(SCC(=O)NCCC2=CCCCC2)n1,0,0.10969315,20743 -229790,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.25876656,10610 -229792,N#Cc1ccccc1OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.13285044,19046 -229801,CCCn1c(N)c(N(CCOC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.16412891,16717 -229811,COc1cccc(NC(=O)CN(C)C(=O)Cn2cnc3ccccc3c2=O)c1,0,0.10865954,20809 -229814,CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.046946846,23185 -229828,O=C(NCc1ccccn1)c1ccccc1OCc1ccc(F)cc1,0,0.30727595,8499 -229830,Cc1ccccc1C(=O)NCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.0878296,22048 -229844,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.061807238,22951 -229852,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1OCC,0,0.11837712,20152 -229869,CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC(C)(C)N1,0,0.12553623,19572 -229893,Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.17779532,15636 -229905,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.46266025,4218 -229930,N#CC1(NC(=O)COC(=O)c2nccnc2N)CCCCC1,0,0.11018641,20706 -229950,CC(C)CN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15005425,17784 -229973,CCCCN(C(=O)C(C)Oc1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.20721723,13589 -229995,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(=O)[nH]c1=O,0,0.12883762,19332 -230021,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.16807152,16387 -230022,Cc1cccc(N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c1C,0,0.6252182,1790 -230029,CC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.079246536,22437 -230032,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCC2C)cc1[N+](=O)[O-],0,0.08156349,22343 -230038,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.24274863,11423 -230050,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)C1=O,0,0.1647714,16666 -230069,Cc1ccc(C(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1,0,0.19770041,14200 -230089,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.1004789,21303 -230093,CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.044669423,23205 -230122,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1OCC,0,0.14248,18361 -230135,CC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccccc2C)CC1,0,0.038565334,23255 -230142,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.11895074,20103 -230158,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCCCC1,0,0.20153509,13953 -230170,Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(F)cc2s1,0,0.41381437,5287 -230176,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.15149991,17685 -230181,CCOc1ccc(N2CC(C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1,0,0.24319509,11399 -230188,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)c2c1C,1,0.7931278,471 -230210,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(C)o1,0,0.33736798,7441 -230221,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCOc2ccc(Cl)cc2C)cc1,0,0.32463235,7844 -230222,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)NC(=O)NC1C,0,0.3204784,8019 -230227,CC(OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)N(C)C1CCCCC1,0,0.20205386,13916 -230233,CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.28846043,9278 -230242,O=C(OCc1c(F)cccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.35581908,6876 -230259,O=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.6554481,1475 -230262,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2F)c1,0,0.20900892,13446 -230297,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1,0,0.38595667,5990 -230301,CC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)CC1,0,0.29021037,9210 -230308,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1Cl,0,0.25370595,10863 -230324,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2Cl)cc1OCC,0,0.13817815,18663 -230334,CS(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.2274334,12311 -230355,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)c(C)c1,0,0.0261669,23292 -230373,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)C1=O,0,0.14511743,18169 -230378,Cc1ccsc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11713255,20253 -230383,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.118854605,20116 -230396,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1nnc(-c2ccccc2)o1,0,0.08555236,22162 -230399,O=C(/C=C/c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21,0,0.30150193,8723 -230403,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cccnc1Cl,0,0.20226404,13903 -230415,COc1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OC,0,0.48598823,3776 -230429,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OCC,0,0.06873213,22792 -230433,Cc1csc(NC(=O)CSCc2c(C)noc2C)n1,0,0.17954637,15507 -230441,CCOc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC,0,0.09383153,21709 -230450,COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.18864931,14854 -230452,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC1CCCO1,0,0.16927096,16294 -230462,CSCCC(NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.1468248,18023 -230471,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1ccc(Br)cc1,0,0.25284138,10908 -230491,COc1ccc(CC(=O)NNC(=O)c2cc(C)oc2C)cc1OC,0,0.15612528,17321 -230510,CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.09195537,21814 -230513,O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(F)cc1,0,0.17571835,15797 -230515,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2ccc(Cl)cc2)CC1,0,0.29330513,9078 -230516,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.26422337,10359 -230532,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.11044761,20681 -230538,C=CCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCC=C,0,0.7729345,581 -230551,COc1ccc(NC(=O)CN(C)C(=O)CC2CCCCC2)cc1,0,0.120135054,20009 -230562,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.59310985,2197 -230566,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)(C)C)ccc1N1CCOCC1,0,0.2833314,9493 -230567,COc1ccccc1C(CNC(=O)C(CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1,0,0.08761549,22060 -230585,COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.05273887,23116 -230596,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.058631793,23028 -230609,CSc1ncccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.2683047,10153 -230621,CCCc1cc(=O)[nH]c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.047827728,23176 -230623,C/C=C/c1ccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c(OC)c1,0,0.6078436,2022 -230629,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.6093974,1997 -230666,CCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(Cl)ccc2c1=O,0,0.16937733,16282 -230688,O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19905984,14119 -230697,Cc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.26238796,10438 -230698,CSc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.07448132,22628 -230720,COc1ccccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.29445916,9038 -230725,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.46910873,4082 -230733,COC(=O)c1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.12562847,19563 -230741,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1,0,0.094761975,21656 -230747,COc1ccc(CN(C)C(=O)CCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.22665511,12349 -230771,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.09264059,21770 -230777,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.04702399,23184 -230793,COc1cc2ccccc2cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23517707,11870 -230796,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.15548068,17376 -230820,CC1CCCCC1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.12819329,19379 -230824,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06486696,22882 -230829,CCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.19772016,14199 -230840,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc2O)CC1,0,0.4686967,4091 -230852,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OCC3CCCO3)cc2)c(=O)[nH]c1=O,0,0.15943989,17072 -230855,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.055925783,23081 -230882,CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.0747722,22616 -230906,Cc1ccsc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1147186,20402 -230922,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17401041,15912 -230929,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1NCCO,0,0.13932395,18569 -230940,Cc1c(NC(=O)COC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.072180085,22692 -230941,COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1,0,0.1820282,15322 -230945,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2Br)OCCO3)C1=O,0,0.1676876,16414 -230947,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11719584,20246 -230953,Cc1ccc(OCCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.05744582,23055 -230962,O=C(CNC(=O)c1ccccc1F)Nc1ccncc1,0,0.08588552,22140 -230965,NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.23089047,12111 -230971,COc1ccccc1C(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.17303908,15986 -230972,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCCCCC1,0,0.1275967,19420 -230975,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.19366783,14496 -230977,CCCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccccc2Cl)cc1OC,0,0.15635957,17303 -230985,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.36826053,6499 -231008,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cccc2)c1,0,0.096698105,21536 -231012,NC(=O)c1ccc(NC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.14926566,17847 -231016,CSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.11873542,20126 -231018,Cc1ccc(OCCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.11699298,20260 -231046,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.09636299,21564 -231069,Cc1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)o1,0,0.18462157,15155 -231085,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)ccc1F,0,0.21612802,13016 -231088,Cc1cccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)c1O,0,0.23291798,11990 -231122,O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.14825283,17918 -231135,Cc1cc(C)n2nc(C(=O)OCC(=O)N3C(C)CCCC3C)nc2n1,0,0.063040085,22920 -231138,CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1,0,0.07376443,22644 -231151,CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.050393406,23144 -231152,Cc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.123812854,19706 -231165,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.1686042,16336 -231196,CCCCN(C(=O)C1CCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.108238794,20835 -231222,CCc1noc(C)c1C(=O)NCCc1ccccc1,0,0.15806326,17178 -231232,Cc1cc(Cl)ccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.26809552,10167 -231236,CCCCCN(C(=O)CCC(=O)OCc1cc(C(C)=O)ccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14114408,18456 -231238,CC1CCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1,0,0.08836624,22015 -231258,Cc1nc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2c(C)c(C)sc2n1,0,0.38331363,6062 -231269,Cc1cnc(C(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)cn1,0,0.35378048,6935 -231272,Cc1ccc(C)c(SCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.36755115,6519 -231284,COc1ccc(CC(=O)NNC(=O)COc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.10902126,20788 -231286,COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)c1,0,0.3093549,8435 -231309,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1,0,0.5060454,3442 -231311,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22697432,12336 -231320,COc1cccc(CNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1,0,0.08513607,22183 -231325,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,0,0.07795466,22501 -231343,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N=c2sccn2Cc2ccccc2Cl)cc1,0,0.37082124,6428 -231344,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CC1,0,0.11037979,20686 -231345,O=C(COc1ccc(-c2nnco2)cc1)Nc1c(F)cccc1F,0,0.09019691,21913 -231349,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.11377938,20459 -231365,Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2O)cc1,0,0.2898216,9222 -231372,Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CSC4(C)CCC(=O)N34)C2=O)cc1,0,0.26193982,10459 -231382,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.3645286,6616 -231416,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N2CCOCC2)cc1,0,0.23793365,11704 -231417,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)c1,0,0.13474604,18901 -231421,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.10295465,21126 -231432,CCOC(=O)c1ccccc1NC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.19217525,14591 -231462,Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2)cc1,1,0.29946157,8823 -231467,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.31743926,8134 -231468,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,0,0.0809985,22362 -231490,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)c23)cc1,0,0.5373123,2967 -231491,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.2074686,13574 -231503,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.4125725,5310 -231513,Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.1403296,18510 -231518,CCOc1ccc(NC(=O)CN(C)C(=O)CC2OC(=O)c3ccccc32)cc1OCC,0,0.17717952,15681 -231531,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.087759554,22052 -231534,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.044516418,23207 -231537,CCc1ccc(NC(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.15936533,17078 -231539,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.085175745,22182 -231542,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c(C)c1,0,0.11132765,20623 -231546,COc1cccc(CNC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.049616855,23158 -231551,Cc1cnc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cn1,0,0.1378568,18685 -231576,CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCOCC1,0,0.08135774,22351 -231585,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC3)c2)cc1,0,0.16220471,16859 -231587,Cc1cc(C)n2nc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)nc2n1,0,0.06604221,22851 -231609,CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.050261915,23148 -231619,CCCC(C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.21587802,13027 -231640,Cc1ccc(C(=O)OCc2nc3ccccc3s2)o1,0,0.4535213,4408 -231646,CCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.6268555,1765 -231666,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.19620404,14308 -231667,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.12100954,19945 -231699,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.108924195,20796 -231710,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.13649434,18768 -231713,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.22616185,12380 -231723,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)no2)cc1,0,0.105856515,20964 -231725,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cn2)cc1,0,0.1382258,18656 -231727,COc1cccc(NC(=O)CN(C)C(=O)c2cc(C)on2)c1,0,0.1390049,18590 -231731,CC1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.09496056,21642 -231734,CCOc1ccc2oc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)c(C)c2c1,0,0.20975915,13395 -231743,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(C)cc1,0,0.2018744,13928 -231747,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1,0,0.23300925,11982 -231753,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCc1ccccc1,0,0.07423901,22631 -231763,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)cc1,0,0.49579516,3614 -231766,CN(C(=O)CSc1nncn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.0868778,22092 -231771,O=C(Nc1ccncc1)c1cc(-c2cccc(Br)c2)nc2ccccc12,1,0.82902116,304 -231773,Cc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.11173486,20595 -231800,CC(C)CC(c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.076554775,22553 -231817,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1C,0,0.117591225,20213 -231824,Cc1ccc(C(=O)NCCCNC(=O)COc2ccc(Cl)c(C)c2)cn1,0,0.14437792,18219 -231834,Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N,0,0.39686662,5732 -231846,CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.046786632,23187 -231852,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1C,0,0.3238398,7868 -231867,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.15947081,17070 -231869,Cc1cccc(C(=O)NCc2nnc(SC(C)C(=O)Nc3nnc(C)s3)n2C)c1,0,0.12930763,19295 -231875,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.18371376,15215 -231918,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.38511947,6014 -231964,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,0,0.24754018,11181 -231965,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,0,0.33535683,7509 -231967,CC(C)(CO)C(O)C(=O)NCCCO,0,0.18656358,15020 -231977,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.20892288,13451 -231987,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.20891218,13452 -231988,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.28849262,9276 -231993,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.1840069,15195 -231999,CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.14442457,18212 -232002,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.16285983,16816 -232007,CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.12103583,19942 -232016,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,0,0.47211748,4033 -232018,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.27179617,10006 -232022,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.18968074,14775 -232028,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.15606825,17324 -232045,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1C,1,0.8095622,384 -232056,O=C(NNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccncc1,0,0.093220845,21744 -232063,COCCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.073368,22656 -232077,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1Cl,0,0.35617048,6867 -232080,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.11648639,20289 -232090,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)c(OC)c1,0,0.2408856,11524 -232093,CNc1ccccc1C(=O)OCC(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08369071,22252 -232095,CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.049501598,23159 -232108,CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.21439348,13111 -232113,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1,0,0.40947723,5395 -232126,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1,0,0.17371173,15935 -232132,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1C,0,0.15189369,17655 -232133,Cc1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.09982562,21341 -232145,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccccc1OC,0,0.037240334,23265 -232164,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C,0,0.20014976,14043 -232178,CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1239795,19689 -232180,Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC2(C#N)CCCCC2)n(C)c1=O,0,0.21313284,13178 -232187,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CCCCCCC1,0,0.059266884,23013 -232192,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.090994485,21869 -232198,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccoc3C)C2=O)cc1,0,0.08829096,22021 -232224,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1,0,0.1744938,15875 -232235,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(OCC)cc1,0,0.21265395,13210 -232242,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.19237448,14580 -232254,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.22637245,12367 -232260,CC(C)c1ccccc1N=C1SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.35652035,6857 -232270,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1cccs1,0,0.18902011,14830 -232273,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC(C(F)(F)F)C1,0,0.092435114,21783 -232276,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.091935776,21815 -232285,COc1ccc(C(CNC(=O)CNC(=O)c2ccccc2Cl)N2CCCC2)cc1,0,0.15340725,17528 -232290,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(OC)cc3c2C)c(=O)[nH]c1=O,0,0.111779824,20589 -232296,O=C(COC(=O)c1cc(Cl)ccc1O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20866719,13469 -232300,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCC1,0,0.06486979,22881 -232302,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.39461985,5792 -232310,CC(=O)c1sc(NC(=O)CSC(C)C(=O)Nc2cc(C)on2)nc1-c1ccccc1,0,0.25827342,10630 -232323,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CC(C)CC(C)C1,0,0.15532807,17393 -232324,Cc1cccnc1NC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.5937321,2185 -232325,Cc1cccnc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.17925045,15538 -232335,COc1ccccc1C(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.2831445,9501 -232381,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccccc2O)CC1,0,0.090391204,21902 -232386,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2O)CC1,0,0.31239408,8298 -232416,COc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.16810468,16385 -232417,Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.33954328,7377 -232431,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.20461491,13748 -232443,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,1,0.41836032,5187 -232450,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.27252558,9979 -232458,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.20978883,13389 -232459,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC2CCCO2)ccc1C,0,0.10881336,20801 -232461,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.1861509,15049 -232464,COc1cccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.28996092,9214 -232468,COc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c(OC)c1,0,0.12302178,19769 -232482,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1oc2c(Cl)cccc2c1C,0,0.42228836,5100 -232523,COc1cc2ccccc2cc1C(=O)N1CCCCC1,0,0.25665987,10720 -232528,CC(=O)c1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.13440333,18928 -232533,CCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1OCC,0,0.41634944,5235 -232541,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.12359712,19723 -232542,CCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.077797726,22507 -232550,CCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1cccs1,0,0.17279346,16018 -232560,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2ccccc2cc1OC,0,0.4935164,3644 -232561,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.60287756,2075 -232563,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.18451151,15162 -232578,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cnccn1,0,0.16209756,16871 -232589,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2584797,10622 -232602,Cc1ccc2c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1,0,0.2863257,9362 -232605,CC(=O)c1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.247941,11165 -232608,O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12035442,19995 -232614,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)cc1,0,0.1725182,16035 -232616,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.09081189,21881 -232630,Cc1ccc(NC(=O)c2cc3ccccc3o2)nc1,0,0.4239845,5064 -232648,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.28389904,9471 -232659,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccco1,0,0.132972,19037 -232669,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3Cl)C(=O)C2C)cc1,0,0.3129846,8275 -232670,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.19736187,14217 -232676,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.05660447,23071 -232686,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)C1COc2ccccc2O1,0,0.10222685,21174 -232687,C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C,0,0.15148014,17689 -232700,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(C2SCCS2)cc1,0,0.14585851,18097 -232720,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.054980665,23096 -232731,Cc1ccc(Oc2ccccc2NC(=O)C2=COCCO2)cc1,0,0.39700216,5729 -232753,Cc1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)o1,0,0.16309659,16793 -232767,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1,0,0.20959438,13405 -232769,O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)o1,0,0.17847335,15596 -232777,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.44918793,4491 -232789,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O,0,0.16226672,16856 -232805,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.20078047,13995 -232806,O=C(COC(=O)CCC(=O)c1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.06804594,22804 -232839,O=C(Nc1ncccc1O)c1ccc2c(c1)OCO2,0,0.20453736,13751 -232846,CC1Sc2ccc(C(=O)Nc3ncccc3O)cc2NC1=O,0,0.25686982,10705 -232862,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccccc1Cl,0,0.20556243,13688 -232864,O=C(Cc1ccc(F)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.064024545,22902 -232868,O=C(CSc1nncs1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.20915823,13438 -232941,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCCC2)cc1,0,0.2871649,9326 -232943,Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.10450474,21037 -232956,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(SC)cc2)NC(=O)NC1C,0,0.40235084,5588 -232969,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.11124375,20626 -233021,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.20872895,13459 -233054,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2)c1,0,0.21053262,13337 -233059,CC(C)c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.23617712,11808 -233061,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1C,0,0.2749483,9873 -233065,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(F)c(F)cc1Cl,0,0.18992136,14757 -233069,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC1,0,0.17572336,15796 -233071,COc1ccc(C(CNC(=O)COc2cc(C)ccc2Cl)N2CCCCC2)cc1,0,0.3639159,6632 -233089,COCCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05153072,23133 -233095,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c(C)c1,0,0.2315228,12076 -233097,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.44422376,4600 -233113,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.21563844,13043 -233116,COc1cc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc(OC)c1,0,0.171842,16091 -233119,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C,0,0.089729555,21938 -233125,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC1CCCC1,0,0.047092095,23183 -233127,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.09940725,21364 -233133,O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.105696335,20971 -233144,O=C(c1ccc(Cl)s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.44562992,4579 -233148,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12708902,19459 -233167,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccccc1,0,0.1182122,20165 -233177,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.13204671,19097 -233183,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Br)cc4Br)CC3)c2c1C,0,0.7409975,809 -233193,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)C1CCCCC1,0,0.14138398,18435 -233199,Cc1cc(C(=O)NNC(=O)c2sccc2C)c(C)o1,0,0.25716856,10691 -233205,COCCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.04065933,23245 -233206,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.112843364,20525 -233235,COC(=O)[C@@H]1C[C@@H](C(=O)O)[C@H](C)C1(C)C,0,0.14978144,17807 -233247,CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1,1,0.7327318,872 -233252,Nc1nc2c(ncn2C2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0,0.27483594,9876 -233256,CCCCCCCCCCCCCCCC[N+](C)(C)CC,0,0.68733704,1223 -233257,COc1ccc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1,0,0.5299482,3087 -233297,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,0,0.22171745,12661 -233316,Cc1ccnc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.4205516,5144 -233318,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1,0,0.12622802,19522 -233324,COc1ccc2nc(NC(=O)CSc3n[nH]c(N)n3)sc2c1,0,0.53636634,2981 -233364,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)c1,0,0.29507127,9015 -233408,Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07670082,22550 -233416,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)CC2=O)cc1,0,0.12122399,19926 -233422,Cc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc(C)c1O,0,0.39484695,5783 -233424,COc1ccccc1C(=O)COC(=O)CCCN=C1NS(=O)(=O)c2ccccc21,0,0.25927964,10583 -233428,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1F,0,0.052198943,23125 -233452,Cc1ccccc1N1CC(C(=O)N2CCc3ccccc32)CC1=O,0,0.28062594,9599 -233465,CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1,0,0.1597925,17042 -233505,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccnc1Cl,0,0.12847953,19358 -233508,Cc1ccccc1NC(=O)C(C)OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1,0,0.08015463,22405 -233529,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.41864735,5182 -233544,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O,0,0.11758223,20214 -233546,CCOc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.14679551,18026 -233549,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)C1,0,0.16438158,16696 -233559,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccnc3)c2)cc1F,0,0.21578115,13032 -233581,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.20993508,13372 -233596,CCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.0628869,22923 -233612,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1cccc(C(F)(F)F)c1,0,0.10638349,20950 -233622,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-n2cnnn2)cc1OCC,0,0.12688273,19472 -233632,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)c1,0,0.2454711,11291 -233635,CCOc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.16073258,16971 -233644,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.1438047,18261 -233651,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.45969313,4273 -233657,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCC)c1C,0,0.37479362,6317 -233661,Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)o1,0,0.06142429,22967 -233664,CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc2c(C)cccc2s1,0,0.23653981,11784 -233687,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.21247658,13217 -233691,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.15248166,17609 -233695,CCOc1ccc(C(C)=O)cc1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11257575,20545 -233698,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1nc(C)cc(C)n1,0,0.08762367,22058 -233702,COc1ccc(CNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1,0,0.44656688,4545 -233714,Cc1noc(C)c1CSCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.22504449,12459 -233722,CN(CCOc1ccc(Cl)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.39417017,5799 -233729,COc1cccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1OC,0,0.30456725,8617 -233734,Cc1cc(C)nc(SCC(=O)NC2CCCCC2C)n1,0,0.12509696,19607 -233744,COc1ccc(C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(OC)c1,0,0.22707783,12329 -233746,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.3694662,6461 -233753,COc1ccccc1NC(=O)C(C)OC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.11271886,20538 -233797,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc1,0,0.1238552,19702 -233803,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Br)o1,0,0.14209497,18384 -233825,CC(Sc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.31320497,8262 -233830,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.05174478,23129 -233833,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,0,0.33535683,7510 -233865,CCCCn1c(N)c(N(CC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O,0,0.052238435,23122 -233868,CCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23732734,11743 -233869,Cc1ccc(C(=O)Nc2ncccc2O)cc1S(=O)(=O)N1CCCCC1,0,0.20012838,14044 -233886,CCC(=O)c1ccc(OCC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.16138607,16922 -233896,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CSCc1c(C)noc1C,0,0.14025107,18519 -233898,CCCCn1c(N)c(N(CC)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.115516074,20351 -233907,CN(C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1,0,0.06470162,22890 -233936,Cc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.10658932,20942 -233946,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.12302177,19770 -233948,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.25012338,11046 -233960,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2OC(F)F)CC1,0,0.2706412,10052 -233964,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)N1CCCCC1,0,0.09459857,21667 -233980,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)C1=O,0,0.09933214,21369 -233982,CCOc1ccc(C(=O)NCC(=O)Nc2ncccc2C)cc1OCC,0,0.12045962,19987 -233986,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.20308863,13834 -234005,O=C(OCC(=O)N1CCCC1=O)c1ncc(Cl)c(Cl)c1Cl,0,0.1225157,19817 -234010,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.09376101,21716 -234011,O=C(NNC(=O)c1ccccc1O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.21949887,12793 -234034,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)cc1C,0,0.38379452,6049 -234045,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.1499016,17799 -234077,Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.6194628,1878 -234086,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccc(C)cc1,0,0.28650916,9352 -234096,CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06483953,22884 -234113,COc1ccc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(OC)c1,0,0.20066217,14004 -234115,CN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19863163,14141 -234125,O=C(CCNC(=O)c1ccccc1Cl)NN1C(=O)NC2(CCCCC2)C1=O,0,0.054026052,23107 -234134,O=C(NCC1CCCO1)c1ccccc1OCc1ccc(F)cc1,0,0.25887835,10608 -234135,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O,0,0.1686362,16332 -234148,Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12504007,19610 -234161,CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C)C1CCS(=O)(=O)C1,0,0.13258478,19059 -234165,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccccc2)cc1,0,0.10311087,21117 -234176,Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccccc1C,0,0.18890125,14835 -234187,C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,0,0.47197384,4039 -234190,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.1569778,17255 -234191,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1,0,0.19090451,14687 -234193,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C,0,0.04800038,23173 -234205,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.082039684,22320 -234207,C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C,0,0.64810616,1541 -234209,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.15087621,17734 -234222,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.09686292,21524 -234232,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.15169191,17672 -234246,CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.16005965,17021 -234262,Cc1ccc(NC(=O)CCC(=O)c2cccs2)nc1,0,0.18489277,15134 -234266,CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)nc1N,0,0.05815578,23039 -234271,COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.29954442,8815 -234274,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3OC)N3CCCC3)c2)cc1,0,0.21041082,13348 -234285,COCCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.2735537,9944 -234307,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17294648,15997 -234322,Cc1ccc(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.04934286,23160 -234331,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.1742483,15893 -234335,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1,0,0.059751842,23005 -234341,Cn1cccc1C(=O)NNC(=O)c1ccccc1Br,0,0.19016342,14728 -234346,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.09013391,21915 -234354,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.38036144,6146 -234366,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCCC3C)CC2)cc1C,0,0.06655546,22837 -234375,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)N(C)C)c1C,0,0.26346847,10400 -234378,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1,0,0.2941759,9047 -234382,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1,0,0.17432617,15885 -234386,COc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.42468864,5043 -234416,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2SC)cc1OCC,0,0.13066019,19200 -234417,O=C(COc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1,0,0.2319088,12053 -234421,Cc1cccc(C)c1NC(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.09244402,21782 -234438,COc1ccc(C)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.0846648,22208 -234443,Cc1cccc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1O,0,0.070688844,22736 -234453,CC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NC1CCCCC1,0,0.10918042,20775 -234458,COc1ccccc1C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.070709206,22735 -234460,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCCCC1,0,0.10056974,21291 -234463,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])o1,0,0.13204342,19098 -234471,Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)s2)c1,0,0.17659318,15721 -234479,COc1cccc(CN(C)C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1OC,0,0.24047732,11547 -234494,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1,0,0.13737564,18716 -234509,CSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1,0,0.12482976,19631 -234531,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccncc3)c2)c1,0,0.28055105,9605 -234558,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC(C(F)(F)F)C3)CC2)cc1C,0,0.09723565,21494 -234634,COc1cccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.14826529,17916 -234662,Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1C,0,0.30380332,8638 -234672,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1F,0,0.11722788,20242 -234673,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.10345232,21096 -234685,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.08866925,21995 -234716,COc1ccccc1C(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.408852,5414 -234720,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.29445297,9040 -234736,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCC1,0,0.11685959,20270 -234741,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1,0,0.1218422,19873 -234751,CC(CCc1ccccc1)NC(=O)C(C)OC(=O)c1ccco1,0,0.18197636,15332 -234754,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.12018483,20008 -234756,CCN(c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1)C(C)C,0,0.26808155,10168 -234760,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.16755901,16431 -234765,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1n[nH]c2ccccc12,0,0.27713883,9780 -234769,Cc1ccccc1OCCC(=O)OCC(=O)NC1CC1,0,0.058935914,23021 -234785,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.11276784,20533 -234786,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.045870144,23195 -234792,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1,0,0.14289892,18332 -234827,CC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.09701209,21513 -234828,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.09949999,21360 -234830,COc1cccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.16540828,16612 -234845,CC1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2NC1=O,0,0.22021982,12759 -234849,CCN(CC)c1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.29689574,8930 -234855,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1OC(F)F,0,0.14008136,18531 -234863,CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.11483078,20395 -234866,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1,0,0.31892642,8073 -234871,Cc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1O,0,0.16306938,16796 -234873,Cc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.043417983,23217 -234874,CSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1,0,0.084493764,22217 -234901,Cc1cnc(C(=O)NNC(=O)c2ccc(Br)cc2)cn1,0,0.1200743,20013 -234913,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.13426593,18937 -234921,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.15456364,17436 -234929,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(C(N)=O)cc1,1,0.4273235,4978 -234961,Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13232476,19076 -234968,CC1CCCC(NC(=O)CNC(=O)c2cccs2)C1C,0,0.16087954,16960 -234982,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.16718696,16469 -234989,O=C(NNC(=O)c1cccs1)c1csc(N2CCOCC2)n1,0,0.18331906,15246 -234991,CC1CCc2sc(C(=O)NCC(C)(C)N3CCOCC3)cc2C1,0,0.166431,16527 -234993,CC1CCc2[nH]c3ccc(C(=O)N4CCCC(C(F)(F)F)C4)cc3c2C1,0,0.34459302,7212 -234994,Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.26138774,10485 -234995,CCCCC1CCC(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1,0,0.16694427,16489 -235012,O=C(CC1OC(=O)c2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.24570708,11274 -235025,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccccc1OC,0,0.1487126,17883 -235035,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,1,0.20654353,13627 -235039,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.27263767,9976 -235050,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.17045985,16202 -235051,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.1631268,16787 -235052,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.07278118,22670 -235072,Nc1nc(SCC(=O)Nc2ncc(Cl)cc2Cl)n[nH]1,0,0.25919822,10590 -235092,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.3704043,6442 -235106,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,0,0.36724442,6527 -235171,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.1531939,17548 -235174,Cc1sc2nc(CSC(C)C(=O)Nc3ccccn3)[nH]c(=O)c2c1C,0,0.31601775,8178 -235181,O=C1COc2ccc(C(=O)CSc3ccc(Br)cc3)cc2N1,0,0.5797167,2359 -235182,CN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12833595,19366 -235184,Cc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1,0,0.42963162,4911 -235202,CCOc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.1624329,16843 -235203,Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.06038443,22989 -235221,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.15297228,17575 -235234,CN(C)CCCN1c2ccccc2Sc2ccccc21,0,0.4796865,3889 -235248,CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.26648155,10248 -235254,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,0,0.68744683,1222 -235257,O=C(O)Cc1ccc(O)c(F)c1,0,0.14368318,18270 -235292,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18268225,15291 -235293,C=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1,0,0.28856182,9274 -235294,O=C(CSc1ccccn1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.08019201,22400 -235305,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.3284103,7738 -235310,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.1568256,17265 -235313,Cc1cc2c(cc(C(=O)OC(C(=O)NC3CCCCC3)C(C)C)n2C)o1,0,0.21837091,12871 -235327,N#Cc1cccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.45376313,4406 -235333,CCCSc1nnc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)s1,0,0.22951646,12202 -235343,C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC,0,0.814752,365 -235346,CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1,0,0.39668196,5735 -235355,CCN(CC)C(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.31932813,8057 -235393,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,0,0.2011622,13972 -235396,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.50837094,3407 -235404,COCCN(C(=O)c1c(C)noc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0855562,22161 -235409,CC(=O)c1sc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1,0,0.632017,1703 -235411,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.10457627,21034 -235414,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.26686618,10230 -235426,COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1OC,0,0.3353188,7511 -235428,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.080855556,22366 -235451,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.12594222,19540 -235463,COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)c2c1,0,0.73064834,885 -235470,CSc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.51990616,3238 -235475,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O,0,0.46308354,4209 -235477,Cc1ccnc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.2472064,11198 -235483,CC1CCC(NC(=O)c2cc3ccccc3cc2O)CC1,0,0.18757328,14939 -235487,Nc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)s1,0,0.119681686,20041 -235525,COc1ccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.21853751,12856 -235530,Cc1ccc(NC(=O)C2=COCCO2)cc1S(=O)(=O)N1CCOCC1,0,0.20060961,14008 -235532,O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cccs1,0,0.41520312,5260 -235538,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc(F)cc1,0,0.16579589,16584 -235554,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2CCCO2)cc1,0,0.12518178,19600 -235568,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)COc1ccccc1,0,0.3389144,7399 -235583,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.6382559,1634 -235607,Nc1nc2c(Cl)cccc2s1,0,0.3466261,7161 -235617,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],0,0.14348234,18286 -235629,CC(=O)Nc1ccc(N)cc1,0,0.19580436,14331 -235638,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1,0,0.46414122,4188 -235652,CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1,0,0.032897063,23278 -235676,COc1cccc(NC(=O)CCc2ccccc2)c1,0,0.2340356,11928 -235677,COc1cccc(NC(=O)c2c(F)cccc2F)c1,0,0.18509232,15124 -235683,O=C(Nc1cccc(F)c1)C1CCCCC1,0,0.21135297,13289 -235710,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1,0,0.49023768,3705 -235711,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1,0,0.22153068,12678 -235720,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,1,0.74667346,767 -235723,CC[C@H](C)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.09215019,21798 -235726,NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1,0,0.028654274,23285 -235731,Cc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.47803643,3924 -235732,CCN(CC)CCO,0,0.1938747,14480 -235740,Nc1ncc([N+](=O)[O-])s1,0,0.2575774,10669 -235742,CC(=O)OC/C=C(\C)CCC=C(C)C,0,0.45634487,4345 -235765,COc1ccc(-c2cn(Cc3ccc(C(N)=O)cc3)c(CCN)n2)cc1,0,0.45398962,4401 -235775,COc1ccc2c3n(nc2c1)CCN=C3c1ccc(C)cc1,0,0.42549783,5017 -235778,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1,0,0.7454881,778 -235781,Clc1ccc(-c2cc(-c3ccccc3)on2)cc1,0,0.6179123,1894 -235783,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.11461706,20408 -235788,COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC,0,0.30660173,8529 -235797,COc1cccc(NC(=O)c2ccccc2)c1,0,0.26315406,10411 -235820,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.43478045,4797 -235821,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.31142285,8343 -235852,C[C@H]1CN=C(Nc2ccccc2)N1CCc1ccc(F)cc1,0,0.37595212,6276 -235878,Cc1cccc(CCN2CCN=C2Nc2ccccc2)c1,0,0.34262827,7282 -235881,CCC(C)CCN1CCN=C1Nc1ccccc1,0,0.23393495,11936 -235896,N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1,0,0.17313592,15981 -235906,C#CCN(C)[C@H](C)Cc1ccccc1,0,0.16741106,16444 -235907,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.6920135,1178 -235916,CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.11872173,20128 -235920,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1,0,0.5545426,2687 -235942,CNCCC=C1c2ccccc2C=Cc2ccccc21,0,0.63142896,1716 -235950,C=C1C2C[C@@]3([C@@H]1O)[C@@H](C[C@@H]2O)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC,0,0.45474133,4381 -235960,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,0,0.42918277,4925 -235988,C[n+]1cccc(C(=O)[O-])c1,0,0.20239948,13888 -236021,O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21,0,0.37314853,6352 -236039,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0,0.5707932,2473 -236047,CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.58438426,2295 -236060,CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O,0,0.17926934,15535 -236068,C#CCN1C(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C,0,0.43908608,4708 -236073,COC(=O)C(C)(N)Cc1ccc(O)cc1,0,0.2504865,11026 -236080,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1,0,0.7343369,857 -236093,Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1,0,0.5701333,2484 -236095,NNC(=O)c1ccc(O)cc1,0,0.14727639,17985 -236098,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0,0.2494997,11080 -236109,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0,0.11535581,20360 -236119,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24566665,11277 -236125,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1,0,0.20419386,13766 -236128,CCc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2043368,13756 -236131,COc1cccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1,0,0.12446319,19657 -236153,CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6515865,1511 -236154,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.6767758,1309 -236163,Cc1ccccc1C=O,0,0.32181892,7961 -236170,Nc1ncnc2c1ncn2C1CCCO1,0,0.2476214,11178 -236171,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,0,0.76178354,657 -236174,CS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.3306296,7669 -236175,CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21,0,0.39467975,5790 -236189,CC(C)CCCN1C(N(C)C)=NC[C@@H]1C,0,0.17183642,16092 -236199,CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1,0,0.33446118,7546 -236204,Nc1cc(=O)[nH]c(N)n1,0,0.14905407,17860 -236209,CN(C)C(=O)N=NC(=O)N(C)C,0,0.17212187,16060 -236217,COc1c2c(cc3c1OCO3)CCN(C)C2,0,0.34814358,7108 -236250,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.43897438,4710 -236254,Cc1cccc(CCN2C(Nc3ccccc3)=NC[C@@H]2C)c1,0,0.31959847,8048 -236262,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,0,0.7961254,456 -236270,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0,0.14926814,17845 -236271,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,0,0.5473376,2813 -236272,NC(=O)CNCCC(c1ccccc1)c1ccccc1,0,0.2508795,11008 -236294,CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,0,0.30005968,8789 -236298,CN=C(N)NCCC[C@H](N)C(=O)O,0,0.12215511,19847 -236305,CCCCCCCN1CCN=C1Nc1ccccc1,0,0.6770666,1305 -236314,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.39024186,5884 -236329,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.21327431,13169 -236333,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.20819913,13508 -236341,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3cccc(C)c3)c2)cc1,0,0.4680542,4108 -236374,CCCCC(CC)C(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.30448702,8619 -236379,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.16942063,16277 -236388,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.18373545,15213 -236428,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCC2C)c(OC)c1,0,0.14953667,17824 -236433,O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(N2CCCCC2)cc1,0,0.21490829,13072 -236435,CCC1CCCCN1C(=O)COC(=O)c1ccc(Br)o1,0,0.096317925,21567 -236442,COc1ccc(OCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.0815103,22345 -236443,COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)ccc1O,0,0.23737805,11736 -236444,CC(=O)Nc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.08735561,22071 -236463,COc1ccc(CC(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1,0,0.17289475,16006 -236465,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)s1,0,0.060511686,22984 -236469,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1,0,0.10120418,21255 -236473,CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(C)c(C(C)=O)s3)o2)cc1,0,0.7670556,615 -236483,CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3ccccc3c1=O)OCO2,0,0.17623289,15755 -236485,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC1,0,0.10209777,21184 -236493,COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCOCC1,0,0.16750023,16438 -236513,O=C(OCC(=O)N1CCCC1)c1ccc(Cl)nc1,0,0.106468,20945 -236525,COc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1OC,0,0.10778801,20862 -236544,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.07646274,22556 -236550,COc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1OC,0,0.13369347,18985 -236552,COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.06196803,22944 -236600,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2C)cc1,0,0.31775662,8128 -236645,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl,0,0.18849018,14863 -236649,Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.10745486,20886 -236650,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(F)(F)F,0,0.13306765,19030 -236653,COc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23102118,12103 -236655,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.11021808,20702 -236656,COCCn1c(SCC(=O)NC2CCCC(C)C2C)nc2ccccc2c1=O,0,0.15670584,17278 -236659,CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.12604481,19534 -236661,O=C(Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.16585839,16579 -236670,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.093764134,21715 -236675,O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1568,17268 -236696,O=C(CSc1nncs1)NC1CCCCCCC1,0,0.12307817,19765 -236733,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O,0,0.18903244,14826 -236746,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.36280125,6675 -236753,Cc1cccc(C)c1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.29642484,8950 -236754,COc1ccc2c(COC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1,0,0.29304487,9083 -236755,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.10978164,20736 -236774,COc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1S(N)(=O)=O,0,0.24117453,11506 -236783,O=C(Cc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,1,0.12283735,19785 -236805,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.29536557,8996 -236811,COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1,0,0.18159595,15351 -236814,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.056632604,23069 -236834,COc1ccccc1CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.39261252,5833 -236844,Cc1nc2ccc(NC(=O)C3CCCCC3)cc2s1,0,0.16300803,16803 -236862,Cc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)CC1,0,0.09833357,21431 -236865,CCC(Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.119663425,20043 -236867,COc1ccc(CC(=O)OCC(=O)N2CCc3ccccc32)cc1OC,0,0.13349202,18997 -236876,O=C(COC(=O)CC1CCCCC1)Nc1c(Cl)cccc1Cl,0,0.09806052,21447 -236906,Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c1,0,0.14095782,18465 -236907,Cc1cc(OCCCC(=O)Nc2nnc(C3CC3)s2)ccc1Cl,0,0.15170617,17670 -236908,Cc1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cccc1[N+](=O)[O-],0,0.104261026,21059 -236919,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccccc1,0,0.34511235,7196 -236931,CCCCOc1ccc(C(=O)NCC(=O)NC2CCCCC2)cc1,0,0.115253806,20371 -236937,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.18433228,15176 -236944,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.107743695,20866 -236959,O=C(CCNC(=O)c1ccccc1)NCCCc1ccccc1,0,0.07487694,22614 -236985,CCc1noc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)cc1,0,0.1635442,16756 -237000,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)CC1,0,0.09438919,21676 -237005,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccc2)c(C)c1,0,0.09503082,21639 -237007,Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.13553385,18848 -237008,CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.24296609,11412 -237022,N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.1469171,18016 -237024,CC(OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.08403824,22238 -237038,CCOc1ccc(S(=O)(=O)N2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.23682742,11768 -237043,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.17877753,15578 -237060,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCO3)C1,0,0.08032456,22396 -237063,CN(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCCCC1,0,0.11376842,20461 -237071,COc1cc(C(=O)OCC(=O)N2CCNC2=O)cc(Cl)c1OC,0,0.15071462,17747 -237075,CN(Cc1ccccc1Br)C(=O)CSc1nnnn1C1CC1,0,0.0980459,21450 -237089,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,0,0.17239606,16041 -237094,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2ccco2)c1,0,0.2275053,12305 -237108,Nc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl,0,0.13958946,18555 -237110,CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.19171032,14626 -237117,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,0,0.06740482,22823 -237121,Cc1ccc(C)c(NC(=O)CN(C)C(C)C(=O)N2CC(C)CC(C)C2)c1,0,0.095678315,21600 -237129,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NCC1CCCCC1,0,0.16049935,16986 -237138,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.25457135,10823 -237142,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.2759492,9832 -237143,COc1ccc(C(CNC(=O)CCNC(=O)c2ccccc2Cl)N2CCCC2)cc1,0,0.10114278,21261 -237159,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Br)cc1Br,0,0.13975915,18545 -237168,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.11639105,20303 -237184,CC1CC(C)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.13897374,18595 -237210,COc1ccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1,0,0.09316052,21746 -237219,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1,0,0.5343294,3013 -237229,COc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCOCC2)cc1,0,0.6614309,1426 -237249,COc1ccc(OC)c(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.1441714,18234 -237255,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.0765455,22554 -237261,O=C(COC(=O)c1ccccc1O)NCC1COc2ccccc2O1,0,0.17257708,16031 -237262,O=C(CN1CCN(c2ccc(O)cc2)CC1)N(C1CC1)C1CCS(=O)(=O)C1,0,0.14589557,18093 -237263,Cc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.123912655,19696 -237307,CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1,0,0.13686693,18749 -237344,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.12970781,19262 -237347,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.11092593,20647 -237365,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1,0,0.29959688,8810 -237370,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.14668594,18035 -237381,CC(C(=O)Nc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.111687444,20601 -237393,CC1CCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)CC1,0,0.06479237,22887 -237402,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)C12CCCCC2,0,0.18662894,15010 -237405,Cc1ccc(S(=O)(=O)N2CCCN(C(C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.23223668,12031 -237410,Cc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1C1CC1,0,0.10985459,20730 -237415,CCc1sc(C(=O)N2CCc3cc(OC)c(OC)cc3C2CC(=O)O)cc1C,0,0.35134712,7008 -237444,N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1,0,0.19223331,14588 -237462,CC1CCN(C(=O)CN2C(=O)C(=O)N(C)C2=O)c2ccccc2S1,0,0.0676115,22816 -237484,CCC1CCCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.25814274,10637 -237488,COc1cc(OC)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.21841697,12869 -237498,CNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.10849019,20818 -237502,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1,0,0.17743655,15667 -237513,COc1ccc(CNC(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1314895,19137 -237515,Cc1cc(CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)no1,0,0.19570859,14334 -237536,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1,0,0.08354241,22261 -237541,CCCCN(C(=O)C1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11434005,20430 -237554,CC1CCCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)C1,0,0.02498072,23294 -237563,COc1cccc(NC(=O)CN(C)C(=O)Cc2cccc3ccccc23)c1,0,0.15060416,17756 -237570,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCC2)c(=O)[nH]c1=O,0,0.11646737,20293 -237578,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12442491,19661 -237609,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccco1,0,0.105988905,20961 -237623,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.19555523,14345 -237652,CC1Cc2ccccc2N1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.20893109,13450 -237654,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O,0,0.10224313,21172 -237674,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.2504558,11027 -237685,O=C(COC(=O)/C=C/c1ccccc1)NNC(=O)c1ccccc1F,0,0.18887179,14838 -237696,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.09634152,21566 -237700,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.10086169,21277 -237701,COc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CCCCC3)CC2)cc1OC,0,0.10947224,20754 -237707,Cc1ccsc1C(=O)NCCc1ccco1,0,0.14617181,18066 -237711,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.30584502,8559 -237719,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)o1,0,0.17187193,16088 -237723,CCCCNC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.08420598,22232 -237746,COCCN(C(=O)C1CCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10551403,20989 -237756,O=C(NCc1ccccc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.07856433,22475 -237761,CSc1ccccc1C(=O)OCC(=O)N1CCCC1=O,0,0.062848724,22924 -237763,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,0,0.16945973,16269 -237775,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.10298149,21124 -237796,CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(Cl)cc1Cl,0,0.26652232,10246 -237798,COc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.79191947,478 -237805,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.14359972,18273 -237810,COc1ccc(CCC(=O)NNC(=O)c2ccccn2)cc1OC,0,0.10149594,21230 -237815,CC12CCC(=O)N1C(C(=O)Nc1nccs1)CS2,0,0.11883279,20120 -237820,CC1CN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccccc3)c2)CC(C)O1,0,0.16931684,16289 -237833,O=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCCC2)cc1,0,0.18607813,15054 -237852,O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.063663825,22907 -237883,Cc1ccccc1-n1c(C)nnc1SC(C)C(=O)NCC1CCCO1,0,0.123244785,19752 -237887,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCCCC2C)cc1,0,0.15846263,17152 -237898,COc1ccccc1CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccc(C)c(C)c2)C1=O,0,0.30876654,8464 -237943,O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.067816064,22809 -237947,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(F)cc1,0,0.39652205,5741 -237949,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14974222,17811 -237963,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.12533705,19588 -237982,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(Cl)s1,0,0.21193805,13254 -237994,COc1cccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)c1OC,0,0.15998657,17027 -238007,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCCC1C,0,0.09643555,21559 -238016,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)Nc2c(C)cccc2C(C)C)no1,0,0.08659348,22107 -238026,CCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c(=O)[nH]c1=O,0,0.11891076,20112 -238034,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)N2CCCC2)cc1,0,0.2649588,10324 -238036,CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1,0,0.1084122,20823 -238038,Cc1cc(C)cc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,1,0.34853896,7087 -238041,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(O)c(OC)c2)NC(=O)NC1C,0,0.3268104,7785 -238065,Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)c1,0,0.22285922,12594 -238074,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c1C,0,0.17011005,16221 -238075,Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.15445812,17447 -238087,Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2F)cc1,0,0.29857752,8867 -238092,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc2c(s1)CCCCC2,0,0.46568322,4156 -238098,CNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.20629536,13643 -238099,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1,0,0.17123039,16144 -238110,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.13021508,19233 -238119,Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.20398898,13779 -238122,Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.20704298,13600 -238136,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-],0,0.17282854,16013 -238138,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccncc1,0,0.07331477,22659 -238146,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)CC1,0,0.0918527,21819 -238176,Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1ccc(F)cc1,0,0.43395182,4820 -238195,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,1,0.49829262,3580 -238209,Cc1ccc(C(=O)N(C)CCOc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.13555187,18847 -238213,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.107933186,20856 -238215,CC1CCCCC1NC(=O)c1ccc2c(c1)OCCO2,0,0.15632221,17306 -238219,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.17953104,15510 -238227,Cc1ccc(-c2cn(CCN)c(-c3ccncc3)n2)cc1,0,0.29776883,8892 -238244,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15400672,17481 -238246,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.23112209,12099 -238250,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.22150442,12681 -238253,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1=COCCO1,0,0.09662108,21543 -238261,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.2952256,9006 -238270,COc1ccccc1OCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.066226505,22846 -238286,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CCCC1,0,0.1158806,20333 -238290,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1,0,0.30968502,8428 -238308,COc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1,0,0.23298892,11983 -238322,COc1cc(C(=O)NNC(=O)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.049929053,23155 -238326,Cc1ccc(C)c(OCC(=O)NNC(=O)C2CCC2)c1,0,0.14439748,18216 -238374,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.08326375,22277 -238380,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1,0,0.14333524,18300 -238400,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)N1,0,0.112484165,20549 -238404,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1OCC,0,0.35194466,6996 -238411,COc1ccccc1C(=O)NCCC(=O)NCc1ccccn1,0,0.07728937,22529 -238413,COc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.19397992,14468 -238416,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCc1ccc(C)cc1,0,0.10649152,20944 -238428,O=C(NCC(=O)N1CCCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.10813484,20842 -238429,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC1,0,0.120637044,19976 -238430,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(NC(C)=O)c2ccccc2)CC1,0,0.1723239,16046 -238436,COc1ccccc1C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)N1CCCC1,0,0.12829518,19373 -238457,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CC(C)OC(C)C1,0,0.10808746,20849 -238458,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.104373194,21051 -238460,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.36340806,6655 -238479,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccco1,0,0.36371958,6640 -238496,CCN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07063931,22739 -238510,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.10136345,21244 -238532,CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.19453876,14430 -238571,Cc1c(C(=O)N2CCCC(C(F)(F)F)C2)oc2ccccc12,0,0.16045015,16992 -238583,CC1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.17296527,15992 -238591,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.17363748,15939 -238601,COCCN(C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.29726702,8911 -238609,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13573839,18830 -238614,COCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20215444,13913 -238621,CCN(C(=O)COC(=O)/C=C/c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08338612,22269 -238632,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.094464935,21672 -238652,CCN(CC)c1ccc(C(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.22692434,12338 -238662,O=S(=O)(NCCC1=CCCCC1)c1ccccc1Cl,0,0.21791627,12913 -238668,O=C(CCNC(=O)c1ccc(Br)cc1)NCC(c1ccco1)N1CCCCC1,0,0.09400309,21698 -238671,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl,0,0.14732559,17982 -238690,Cc1cccc(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1C,0,0.12616593,19529 -238716,COc1ccc(CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC,0,0.16051172,16984 -238724,CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.13723451,18725 -238730,CC(Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.21372911,13146 -238780,COc1ccccc1C(=O)NCCC(=O)NCC1COc2ccccc2O1,0,0.09110841,21859 -238790,CCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.090016365,21921 -238793,CN(CC(=O)Nc1ccccc1Br)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.13404816,18958 -238799,COCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08078829,22373 -238801,Cc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.08857312,22001 -238806,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.32269552,7924 -238822,COc1ccc2oc(C(=O)Nc3nc(C)cs3)c(C)c2c1,0,0.56613594,2534 -238823,COc1ccc(NC(=O)CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.07944441,22430 -238824,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.19025816,14723 -238838,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c(C)c1,0,0.14119129,18449 -238874,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.1160843,20323 -238896,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c(C)c1,0,0.117335595,20231 -238904,Cc1sc2nc(CSCC(=O)Nc3ccc(Cl)cc3F)[nH]c(=O)c2c1C,0,0.5303257,3083 -238905,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.10575255,20969 -238906,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.28301212,9506 -238933,Cc1cc(C(=O)NNC(=O)c2ccccc2O)c(C)o1,0,0.25722188,10686 -238935,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(-c2ccccc2)noc1C,0,0.28020817,9634 -238941,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(OCC)cc1,0,0.16648628,16523 -238960,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.20278502,13858 -238964,O=C(/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1ccncc1,0,0.26420322,10360 -239024,Cc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1S(=O)(=O)N(C)C,0,0.34868234,7081 -239036,COc1ccccc1OCC(=O)NNC(=O)CSC(=S)N1CCCC1,0,0.10250098,21154 -239041,O=C(Nc1ccccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.46393314,4190 -239044,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(O)c(Cl)c3)c2)cc1,0,0.38935578,5903 -239046,Cc1ccc(C(=O)N(C)CCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.11799096,20181 -239053,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1,0,0.07768543,22509 -239065,CCC(C)N(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.09226435,21794 -239068,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1,0,0.13154685,19131 -239072,COc1cccc(/C=C/C(=O)NNC(=O)c2ccncc2)c1OC,0,0.2661301,10271 -239080,CCOC(=O)c1sc(NC(=O)CC2OC(=O)c3ccccc32)nc1C,0,0.50441915,3461 -239090,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.05837689,23033 -239094,Cc1ccccc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.07815292,22495 -239097,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.5291167,3098 -239101,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)C1=O,0,0.31468645,8228 -239107,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1,0,0.16451024,16692 -239121,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3)CC2)c(C)c1,0,0.08525523,22179 -239150,O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.19463462,14422 -239156,CCc1nc2ccc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)cc2nc1CC,0,0.152173,17634 -239164,CCc1ccc(C(=O)NNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.09515482,21627 -239168,COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.555395,2680 -239170,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCCCCC1,0,0.14538105,18147 -239181,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.25065243,11019 -239187,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1,0,0.1249172,19620 -239204,O=C(NCC(c1ccco1)N1CCCCC1)c1cccnc1,0,0.25499985,10806 -239207,Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1,0,0.32153335,7973 -239212,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2oc3ccccc3c2C)cc1,0,0.21595825,13026 -239223,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.17356746,15946 -239228,Cc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.6047053,2058 -239234,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.29298595,9085 -239262,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.20112881,13973 -239280,O=C(c1ccc(F)cc1)N1CCC(C(=O)N(Cc2ccccc2)c2ccccc2)CC1,0,0.2637621,10382 -239287,CCCCc1nnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)s1,0,0.10575664,20968 -239331,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2C)cc1,0,0.100307815,21315 -239334,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.16638994,16528 -239348,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1,0,0.14710303,18002 -239358,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(C)cc1,0,0.13046168,19221 -239360,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1,0,0.5344694,3010 -239375,CC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.08716451,22079 -239381,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(F)cc1,0,0.10212139,21183 -239382,CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14837198,17907 -239390,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ncccc2O)C1=O,0,0.18391685,15200 -239408,Cc1cc(C)c(OCC(=O)OCC(=O)NNC(=O)c2ccccc2F)c(C)c1,0,0.138172,18665 -239427,Cc1sc2nc(CSCC(=O)Nc3ccc(C(=O)N(C)C)cc3)[nH]c(=O)c2c1C,0,0.35484073,6902 -239449,CCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10659116,20941 -239458,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OC(F)F,0,0.04317835,23221 -239465,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3CCC3)n2)c1,0,0.151187,17707 -239490,O=C(COC(=O)CSc1ccc(F)cc1)NCc1ccco1,0,0.097525164,21471 -239495,COc1cccc(CC(=O)OCC(=O)NC2CCCC2)c1,0,0.070910186,22728 -239506,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(CCC(C)C)C3=O)CC2)c(C)c1,0,0.08741691,22070 -239523,COCCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0801257,22409 -239529,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.15120043,17706 -239540,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.107341714,20894 -239547,O=C(COC(=O)CNC(=O)C1CCCCC1)NCc1ccccc1,0,0.14552537,18124 -239549,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCNC1=O,0,0.09298714,21756 -239553,CNc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1,0,0.3481163,7110 -239554,CC(NC(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1,0,0.105098076,21016 -239557,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)NC(C)c1ccccc1Br,0,0.11955902,20056 -239561,COc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC,0,0.18596861,15065 -239562,COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1,0,0.7558089,700 -239581,Nc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1,0,0.3460528,7176 -239620,C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.28343114,9490 -239631,CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1,0,0.24999642,11054 -239684,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cc2)n1,0,0.2616455,10476 -239685,Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cccc1[N+](=O)[O-],0,0.15110727,17715 -239687,COc1ccccc1CNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.08799604,22039 -239699,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,0,0.20816731,13510 -239702,O=C(CSc1nncn1-c1ccccc1F)NC1CCCCC1,0,0.17120679,16147 -239705,O=C(O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.10131918,21245 -239713,CCOC(=O)c1cc(C#N)c(SC(C)C(=O)NC2CCCCC2)nc1C,0,0.28156355,9553 -239751,Cc1ccc(NC(=O)CN(C)C(C)C(=O)N2CC(C)CC(C)C2)cc1,0,0.08699247,22087 -239761,Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)NC5CC5)CC4)[nH]c(=O)c23)cc1,0,0.43280816,4841 -239762,Cc1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1C1CC1,0,0.072574995,22680 -239779,CCc1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.1631321,16786 -239798,CCCCN(C(=O)C1CC(=O)N(c2ccc(CC)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07551637,22590 -239800,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCNC1=O,0,0.10392503,21082 -239810,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC2)c1C,0,0.16204107,16877 -239813,Cc1cnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1,0,0.7427008,796 -239829,O=C1CN(C(=O)COC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.2579944,10649 -239832,Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1,0,0.059855565,23002 -239834,COc1ccc(C(=O)OC(C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.08944149,21961 -239838,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.08018158,22401 -239856,CC1CCC(NC(=O)CSc2nnc(-c3cccnc3)o2)CC1,0,0.044284813,23212 -239857,CCc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.2609328,10503 -239873,COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10229647,21167 -239887,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.2697519,10089 -239892,O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1OC(F)F,0,0.09579824,21594 -239893,Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)no1,0,0.117546536,20217 -239912,CCN(CC)C(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.13216299,19090 -239914,CCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1,0,0.2079008,13530 -239922,Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC(C)CC1,0,0.073829226,22643 -239931,COc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1S(=O)(=O)N1CCCCC1,0,0.20749316,13570 -239938,COc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.039034992,23252 -239963,CCCc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.067285016,22826 -239966,CC(C)Cn1c(CCC(N)=O)nnc1SC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.099249564,21378 -239967,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1,0,0.10914662,20778 -239973,COC(=O)c1ccc(C)c(NC(=O)CSc2nnc3ccccn23)c1,0,0.11783244,20195 -239990,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.05222826,23124 -239991,CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.25291634,10904 -239993,CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1,0,0.2952703,9001 -240000,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.08845982,22010 -240004,Cc1ccc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.111491546,20618 -240005,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.24254155,11436 -240008,Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.30020759,8783 -240009,CCCc1ccc(NC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1694649,16268 -240058,CCOc1ncccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.43457568,4801 -240059,COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.060626525,22981 -240083,CCn1c(SC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.21448356,13103 -240084,CC(Oc1cccnc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1,0,0.28390998,9470 -240091,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(F)cc1,0,0.15233538,17620 -240100,CCCCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.3104164,8387 -240122,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.205674,13684 -240158,CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.087150395,22082 -240161,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)c1C,0,0.25228697,10945 -240174,Cc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.11265051,20544 -240178,O=C(COC(=O)c1ccc(F)cc1)NC1CC1,0,0.07025302,22753 -240191,Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(C)c1,0,0.09955456,21355 -240194,COc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.14931828,17841 -240216,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.2913345,9159 -240218,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.10384073,21084 -240222,Cc1ccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.10612398,20957 -240258,CN(Cc1ccc(Br)s1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.21304817,13186 -240271,O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.14982304,17803 -240293,COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2,0,0.35214108,6989 -240297,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,1,0.52154,3209 -240314,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Cl)N2CCCCC2)cc1,0,0.35380548,6932 -240333,CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc1C,0,0.3218905,7958 -240339,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1,0,0.076219104,22561 -240340,O=C(Cn1cnc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.29791504,8887 -240344,CCOc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.12746145,19434 -240359,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(Cl)cn1,0,0.25221857,10950 -240404,CC1CCN(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c2ccccc2S1,0,0.113857254,20454 -240409,CCCC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.22244552,12619 -240424,CC(C)n1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.156684,17282 -240431,CCC(C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CCS(=O)(=O)C1,0,0.09696668,21515 -240433,CC1CCCC(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)C1C,0,0.08834859,22016 -240480,CC(=O)Nc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.4049373,5517 -240495,CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.18824694,14888 -240505,COc1cc(C(O)CN)ccc1O,0,0.22564912,12422 -240512,COc1cc([C@@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O,0,0.79889345,438 -240521,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.18024936,15453 -240529,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.0502033,23149 -240550,Nc1c(C(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c(=O)[nH]c(=O)n1C1CC1,0,0.21762472,12933 -240568,O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.06295661,22922 -240582,COC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.17574027,15793 -240633,COc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.101303175,21248 -240640,CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.12514706,19602 -240650,Cc1ccc2nc(COC(=O)CNC(=O)c3ccccc3)cn2c1,0,0.11942163,20069 -240659,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.09209492,21806 -240671,CCCN(C(=O)COc1ccc(C(C)=O)cc1OC)C1CCS(=O)(=O)C1,0,0.08061164,22381 -240673,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.08346131,22267 -240684,Cc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.15163334,17676 -240688,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.11564039,20343 -240693,CCc1cc2c(SCC(=O)NCC3CCCO3)ncnc2s1,0,0.1731368,15980 -240731,Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.16903391,16308 -240733,CC(C)CC(=O)C(=O)[O-],0,0.21471417,13085 -240745,CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1,0,0.1381417,18668 -240749,CCNC(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCOCC1,0,0.1810171,15405 -240775,COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1,0,0.42183515,5119 -240778,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)n1C1CC1,0,0.20150203,13954 -240790,Cc1csc(=O)n1CC(=O)Nc1nc2ccccc2s1,0,0.38888836,5913 -240791,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(OC(F)F)cc1,0,0.12225774,19843 -240794,COc1ccc(-c2noc(COC(=O)c3ccco3)n2)cc1OC,0,0.20027933,14031 -240797,CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.13131379,19148 -240812,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCCCC1,0,0.088149145,22031 -240848,CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1,0,0.18666725,15007 -240849,CCC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.08846157,22009 -240857,Cn1cc(C(=O)OCC(=O)Nc2ccccc2Cl)c2ccccc21,0,0.22358014,12558 -240864,O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1N1CCCC1=O,0,0.22235075,12624 -240872,CCc1cccc2c(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c[nH]c12,0,0.35484272,6900 -240873,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1,0,0.14519425,18162 -240886,O=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.17360659,15943 -240889,CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2Cc3ccccc3CC2C(N)=O)c1,0,0.080681406,22378 -240897,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1,0,0.077123046,22535 -240899,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.26216683,10449 -240903,O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCc2ccccc21,0,0.12951033,19286 -240904,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.07412246,22634 -240905,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCC1COc2ccccc2O1,0,0.21295272,13192 -240918,CC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.37909487,6182 -240920,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCC1,0,0.121660724,19892 -240927,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.2369387,11762 -240954,CCn1c(SC(C)C(=O)NC2CCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.11542494,20354 -240956,Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.09745885,21476 -240959,CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCCCC2)cc1,0,0.27937678,9670 -240975,CN(CC(=O)NCc1ccco1)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.15048248,17763 -240978,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.21423838,13121 -240986,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.059849463,23003 -240990,CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OCC,0,0.3215359,7972 -240995,CC(C)N1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.15160365,17679 -240999,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NC1CCCCC1,0,0.101432666,21237 -241014,COc1ccccc1CNC(=O)c1ccccc1SCC(=O)NCc1ccco1,0,0.22792079,12275 -241019,O=C(CSc1nncs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.11995117,20022 -241022,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)C1,0,0.11610651,20320 -241027,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NC(C)c1ccccc1,0,0.2471544,11204 -241029,O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.1314208,19141 -241033,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.08591037,22139 -241060,CCN(C(=O)CN1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15240844,17613 -241064,COc1ccccc1-n1cnnc1SCC(=O)NC1CCCC1,0,0.12744293,19436 -241068,Nc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)s1,0,0.07345721,22653 -241090,COc1ccc(Cl)cc1C(=O)NNC(=O)C1CCCO1,0,0.16158688,16909 -241095,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12750821,19431 -241115,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.17045274,16203 -241116,Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.16460355,16684 -241134,O=C(CSc1nnnn1-c1ccccc1)NC(=O)Cc1ccccc1,0,0.19580619,14330 -241150,Cc1ccc(C(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2ccccc2)cc1,0,0.16303495,16799 -241151,Cn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.18867528,14852 -241152,Cc1ccccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.15204822,17645 -241154,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1C,0,0.1667511,16504 -241161,Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.043512955,23216 -241165,CCN(C(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1,0,0.14694127,18014 -241169,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)cc2)CC1,0,0.22572929,12416 -241187,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1,0,0.45962322,4277 -241192,Cc1ccc(C(=O)NCN2CCN(c3ccccc3)CC2)cc1,0,0.28108835,9577 -241201,O=C(COc1ccc(Cl)cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.37383288,6337 -241212,Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCCCC1,0,0.2474414,11187 -241215,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.18597592,15063 -241218,Cc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc1,0,0.41695055,5223 -241228,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.096374795,21563 -241235,CC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1ccccc1)C(C)(C)C)C2=O,0,0.20901187,13445 -241252,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.20174463,13937 -241272,Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(C)c1,0,0.10276021,21135 -241275,COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.17673972,15705 -241279,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.32098255,7998 -241304,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13431588,18933 -241321,O=C(NC1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.6255341,1786 -241371,CC(=O)c1cc(Cl)ccc1OCC(=O)NC1CCCC1,0,0.14205761,18387 -241390,Cc1cc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl,0,0.31701055,8151 -241401,Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccc(C)c(C)c3)C2=O)no1,0,0.2922575,9111 -241406,COc1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.13372362,18981 -241415,Cc1cccc(C)c1OCC(=O)NCC1COc2ccccc2O1,0,0.26630598,10261 -241421,CON(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.18059458,15432 -241438,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.38603058,5987 -241441,CCN(CC)C(CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1)c1ccco1,0,0.18833281,14879 -241449,CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.584001,2303 -241453,Cc1ccccc1N1C(=O)C2CCCN2C1=S,0,0.25724193,10684 -241470,CC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1,0,0.18486436,15139 -241485,CC(C)n1ncc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21,0,0.22077808,12720 -241493,Cc1nc2cc(-c3ccccc3)nn2c(N)c1-c1ccccc1,0,0.70001984,1100 -241501,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.22715484,12327 -241506,CCOC(=O)Cc1csc(NC(=O)c2cc(C)c(C)s2)n1,0,0.32690296,7781 -241508,Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccccc2F)CC1,0,0.17250709,16036 -241536,Cc1cc(Cl)ccc1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21,0,0.23290132,11992 -241537,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.10578671,20966 -241543,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2C)no1,0,0.09084997,21875 -241546,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCc2ccccc2)cc1,0,0.28013486,9637 -241551,COc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1,0,0.72390044,942 -241588,O=C1c2ccccc2NC(c2cccs2)N1O,0,0.30687964,8514 -241594,Cc1ccc(C)c(C(C)NC(=O)C2CC=CCC2C(=O)O)c1,0,0.15207879,17642 -241598,Cc1ccc(CONC(=O)c2cccc(C)c2)cc1,0,0.30826858,8479 -241605,N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCC2)CC1,0,0.12900503,19316 -241622,Cc1ccc(CONC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24924655,11095 -241625,COC(=O)c1ccn(CSc2c(F)c(F)cc(F)c2F)n1,0,0.23337156,11962 -241634,CC1(CO)COC2(OC1)C(=O)Nc1ccccc12,0,0.22405855,12514 -241649,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)N2CCCC2)cc1,0,0.17350486,15951 -241674,COCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.38743904,5954 -241678,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.19652313,14280 -241687,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.60423255,2064 -241699,CC(C)n1ncc2c(C(=O)Nc3ccc(CC#N)cc3)cc(C3CC3)nc21,0,0.6066494,2037 -241704,COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F,0,0.16933572,16286 -241717,Cc1ccc(C2=NN(C(=O)CN3CCN(C4CCS(=O)(=O)C4)CC3)C(c3ccco3)C2)cc1,0,0.13347006,19000 -241718,CC(=O)c1sc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1,0,0.44915894,4492 -241719,CS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.061689403,22957 -241722,O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.5137974,3325 -241747,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.28837457,9286 -241769,O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.18070628,15424 -241775,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)s1,0,0.20228338,13900 -241776,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2,0,0.20370612,13800 -241781,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O,0,0.1778757,15630 -241799,Cc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)c(C)o1,0,0.218685,12848 -241801,N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1,0,0.11894909,20104 -241821,COc1ccc(OC)c(/C=N/NC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)c1,0,0.46054408,4255 -241823,CC1CCN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC1,0,0.027374882,23287 -241826,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.11642415,20299 -241848,O=C(COc1ccc(Cl)cc1Br)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.30980915,8421 -241853,Cc1ccc(C)c(NC(=O)CSc2nc(C)cs2)c1,0,0.2285668,12244 -241860,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.15116157,17710 -241879,COc1cccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.42209703,5111 -241902,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.2844667,9446 -241903,O=C(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17664324,15714 -241911,COc1ccc(C(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCC2)cc1,0,0.3779433,6223 -241935,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1,0,0.092965506,21757 -241939,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1,0,0.1267421,19485 -241949,Cc1cccc(NC(=O)COC(=O)CC2CCCC2)c1C,0,0.087994635,22040 -241959,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.17059149,16194 -241967,COC(=O)C1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1,0,0.027911067,23286 -241970,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCC1,0,0.14384231,18256 -241976,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.105239294,21006 -241977,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1149292,20388 -242014,COc1ccc(CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.062572345,22931 -242027,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCCC1,0,0.35963935,6771 -242054,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1,0,0.40496168,5516 -242060,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1,0,0.49196932,3673 -242062,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)nc(C)n1,0,0.5687987,2507 -242079,COc1ccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.15224004,17630 -242099,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCC1,0,0.100254215,21320 -242123,CN(CCOc1ccccc1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.13142987,19139 -242131,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)cc1,0,0.26715577,10214 -242154,O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1,1,0.38551438,6004 -242182,Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.078879,22457 -242184,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1613774,16923 -242188,CN1CCC(N(C)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.13670896,18755 -242210,O=C(NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.05073012,23139 -242215,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.50575596,3444 -242220,CC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,0,0.19700697,14250 -242228,CCC(C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.12121117,19929 -242230,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)NCc1ccccc1,0,0.20595461,13669 -242248,COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.11557429,20348 -242257,COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.14635538,18053 -242261,Cc1cccc(NC(=O)CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1C,0,0.3414875,7310 -242266,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.40945196,5396 -242267,CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.15355057,17517 -242268,O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1207648,19966 -242273,Nc1cc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)ccc1Cl,0,0.16592728,16569 -242290,CC1CCCCC1NC(=O)COc1ncnc2sccc12,0,0.14168924,18417 -242299,O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccccc1,0,0.1055399,20986 -242308,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.23428625,11916 -242311,Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-],0,0.061892744,22947 -242313,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)c2ccc(C)cc2)C(C)C)c1,0,0.077322245,22527 -242320,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NCc1ccccc1,0,0.24816394,11152 -242327,O=C(NCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18399811,15196 -242330,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)CC(C)O1,0,0.13443726,18923 -242331,O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCCN1C(=O)CSC1=O,0,0.1283017,19372 -242349,CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCCCC1,0,0.08671326,22102 -242374,Cc1ccc(NC(=O)Cc2nc(COC(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1,0,0.35923314,6789 -242402,CCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1,0,0.099415,21363 -242409,Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1,0,0.1401497,18527 -242434,O=C(Nc1ccc2c(c1)OCO2)c1cnc(Cl)c(Cl)c1,0,0.46692258,4128 -242444,CCN(C(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21)C1CCS(=O)(=O)C1,0,0.07079197,22733 -242452,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.2028774,13852 -242462,Cc1ccc(C)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.11992198,20024 -242466,Cn1c(CC(=O)NNC(=O)c2ccc(F)cc2F)nc2ccccc21,0,0.2497733,11064 -242496,CC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.16883264,16319 -242500,O=C(Cc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.123199984,19753 -242524,Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1,1,0.21741028,12943 -242533,N#Cc1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.08309322,22286 -242538,C/C(=N\NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1,0,0.38019544,6154 -242548,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.1356704,18832 -242550,CCCCn1c(N)c(N(CC)C(=O)C2COc3ccccc3O2)c(=O)[nH]c1=O,0,0.14576069,18105 -242553,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.075788595,22582 -242555,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08816026,22030 -242567,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1,0,0.071250185,22718 -242576,CC(NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(F)cc1,0,0.25555542,10786 -242590,O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.30885625,8460 -242598,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl,0,0.47337246,4011 -242604,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1C,0,0.1960013,14316 -242635,CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC(C)(C)N1,0,0.15563409,17363 -242638,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCC1,0,0.1636788,16752 -242648,CCOc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1,0,0.18971017,14769 -242672,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.1528359,17583 -242673,COc1ccc(Cl)cc1C(=O)NNC(=O)c1n[nH]c2ccccc12,0,0.43324932,4834 -242680,Cc1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1C,0,0.3693943,6464 -242682,O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(-n2cnnn2)cc1,0,0.39149973,5856 -242695,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.07614762,22563 -242696,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.5718228,2456 -242718,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.106265865,20952 -242728,Cc1cc(C)cc(C(=O)NCC(=O)N(C)CCOc2ccccc2)c1,0,0.11076288,20661 -242737,COc1ccc(C(C)(C)C)cc1NC(=O)CSc1ncn[nH]1,0,0.27631214,9816 -242743,O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1Br,0,0.24310096,11403 -242749,O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O,0,0.1225604,19811 -242764,COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2ccccc2F)CC1,0,0.26380348,10379 -242777,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N,0,0.23115781,12094 -242799,Cn1nc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c2ccccc2c1=O,0,0.31977674,8045 -242819,Cc1cc(C)n2nc(SC(C)C(=O)N3CCCC3)nc2n1,0,0.10925303,20766 -242831,COc1cc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc(OC)c1,0,0.12533097,19589 -242846,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2c(C)noc2C)c1,0,0.3347481,7531 -242853,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1,0,0.082520686,22303 -242855,CC(=O)Nc1ccccc1OCC(=O)NC1CCCCC1C,0,0.105104774,21015 -242873,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-],0,0.11270159,20541 -242890,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.15497759,17415 -242922,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.12044712,19989 -242923,CCC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.12455938,19649 -242924,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1,0,0.121292375,19919 -242962,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc2n1,0,0.10481917,21022 -242967,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)NC(C)(C)C3=O)ccc2OC)cc1,0,0.16548176,16606 -242969,Cc1cc(Cl)ccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.15982266,17039 -242974,COCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09845582,21421 -242977,O=C(COc1ccccc1Cc1ccccc1)Nc1cccnc1,0,0.2182528,12885 -242984,COc1ccccc1CNC(=O)COC(=O)c1cccc(-n2cnnn2)c1,0,0.09370024,21719 -242985,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24550852,11288 -243011,CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.097475,21475 -243027,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1,0,0.06417467,22897 -243029,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12327182,19749 -243057,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.42498022,5035 -243060,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(N)=O)cc1,0,0.0618907,22948 -243074,O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(OC(F)F)cc1,0,0.12951332,19285 -243075,O=C(CCCOc1ccc(Br)cc1)Nc1nnc(C2CC2)s1,0,0.15985353,17037 -243077,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22994825,12178 -243079,COc1ccc(CCC(=O)NNC(=O)c2cccs2)cc1,0,0.13301897,19034 -243090,Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1,0,0.14558692,18120 -243103,N#Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.116699286,20282 -243123,COc1ccc(NC(=O)CN(C)CC(=O)N(C)C2(C#N)CCC(C)CC2)cc1,0,0.13228785,19079 -243126,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.2018351,13931 -243132,N#Cc1cc(C#N)c(SCC(=O)N2CC(=O)Nc3ccccc32)nc1N,0,0.49267292,3663 -243134,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1,0,0.17080164,16177 -243138,CCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.09677933,21534 -243145,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCOc1ccccc1,0,0.16044635,16993 -243147,CCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.061306473,22973 -243154,Cc1cccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.20268504,13867 -243156,Cc1noc(C)c1CCC(=O)Nc1c(C(C)C)cccc1C(C)C,0,0.22386232,12533 -243157,CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)CC1,0,0.22636959,12368 -243165,COc1ccc(CNC(=O)COC(=O)C(CCSC)NC(=O)c2ccco2)cc1OC,0,0.071463,22715 -243166,CN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.20675704,13615 -243177,CCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22447833,12491 -243193,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1,0,0.13195288,19105 -243212,CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1,0,0.137599,18702 -243217,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(C)cc3)c2)cc1,0,0.21583503,13030 -243247,COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1OC,0,0.3225945,7927 -243261,CC1CCC(C#N)(N(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1,0,0.14653774,18044 -243279,COc1ccc(COCC(O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.21587406,13028 -243290,CN(C)S(=O)(=O)c1ccc(SCC(=O)N2CC(=O)Nc3ccccc32)nc1,0,0.14066742,18478 -243300,Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.20585278,13673 -243321,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.17828904,15609 -243326,CCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1C,0,0.1979219,14183 -243344,CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2OCC)c(=O)[nH]c1=O,0,0.0874434,22069 -243360,NC(=O)C1CCCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)C1,0,0.13108584,19168 -243374,COc1ccc2oc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(C)c2c1,1,0.45477542,4380 -243401,CC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1,0,0.28013176,9638 -243403,O=C(O)c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.19817758,14168 -243411,COc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)c1,0,0.22644378,12365 -243419,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(C#N)cc1,0,0.30621323,8544 -243429,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.097130194,21502 -243437,O=C(COc1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1,0,0.10897917,20792 -243446,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.16701432,16482 -243463,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.18594548,15067 -243485,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1cc(C)on1,0,0.079203784,22441 -243512,COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-],0,0.31863675,8087 -243513,CC(C)c1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.31390128,8244 -243528,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.0589882,23019 -243532,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.17055723,16197 -243582,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.102925785,21130 -243589,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.60404783,2065 -243603,Cc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2n1,0,0.40296912,5567 -243612,O=C(COC(=O)CCNS(=O)(=O)c1cccs1)Nc1ccccc1,0,0.08057512,22383 -243625,COc1ccc(S(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.24533615,11300 -243631,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.33113408,7654 -243644,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16699955,16484 -243661,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08536316,22174 -243685,CC(C)CCNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.13653801,18765 -243704,CN(CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(Cl)cc1,0,0.18649143,15029 -243706,Cc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.21207367,13245 -243725,CCC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.15845273,17153 -243731,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.08905496,21975 -243741,CN1C(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)C12CCCCC2,0,0.15634653,17304 -243745,CC(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.08509162,22185 -243768,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1C,0,0.335692,7501 -243809,Cc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)c(Cl)c1,0,0.20047702,14018 -243814,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)Cc1cccs1,0,0.19759016,14206 -243823,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1cccs1,0,0.117055625,20258 -243827,CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1,0,0.21815264,12894 -243837,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)c(F)c3F)nc2n1,0,0.26414543,10363 -243868,CC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1,1,0.39415827,5800 -243888,COc1ccc(Cl)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.08657566,22110 -243894,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.16234468,16850 -243908,Cc1cc(C)cc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1,0,0.46714497,4127 -243910,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccccc2[nH]1,0,0.4001543,5649 -243941,O=C(COC(=O)c1cccc(F)c1)Nc1ccc2c(c1)OCCO2,0,0.16831031,16363 -243944,Cc1cccc(NC(=O)CNC(=O)Cc2ccc3c(c2)OCCO3)c1C,0,0.21718219,12956 -243947,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.13770811,18696 -243949,O=C(COc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1,0,0.1261733,19528 -243955,CCN(C(=O)c1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.107933335,20855 -243980,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.15827951,17161 -243981,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.6594377,1443 -243998,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cn2ccccc2n1,0,0.15209214,17640 -244006,Cc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.16842566,16349 -244026,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc2cccnc12,0,0.3846463,6030 -244055,N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.07874658,22463 -244073,CCc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.2657845,10282 -244082,CC1CCCN(S(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2Cl)C1,0,0.19195223,14604 -244096,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1cccs1,0,0.2914675,9153 -244105,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.23767179,11718 -244128,N=C(N)c1ccc(N)cc1,0,0.16756155,16429 -244131,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(N)=O)nn1,0,0.06625506,22844 -244136,CC(C)[C@H](N)c1cn([C@@H](CO)C(=O)N2CCNCC2)nn1,0,0.09481471,21651 -244137,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.54112124,2912 -244156,O=C1C=CC(=O)N1,0,0.36845404,6491 -244176,CC(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.28331375,9495 -244179,Cn1nc(C(=O)NCc2cccc(F)c2)cc1C(=O)NCc1cccc(F)c1,0,0.31124476,8349 -244181,ClCc1c2ccccc2cc2ccccc12,0,0.72823805,908 -244188,CC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.2608905,10506 -244207,FC(F)(F)C1=Nc2cccc3cccc(c23)N1,0,0.4741634,3998 -244226,O=S(=O)(NC1C2CC3CC(C2)CC1C3)c1ccc(F)cc1,0,0.26626354,10263 -244241,Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)F)c12,0,0.28114736,9573 -244251,C[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1,0,0.105633,20980 -244260,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccc(Br)cc12,0,0.6737749,1338 -244263,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.17108652,16159 -244265,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O,0,0.1296663,19266 -244279,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCCC1,0,0.16175193,16895 -244281,Cc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.28744844,9317 -244290,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,0,0.09289707,21760 -244306,CCCn1c(SCC(=O)Nc2ccccc2Cl)nc(O)cc1=O,0,0.23641586,11794 -244314,Cc1ccccc1C(=O)OCC(=O)NCC1COc2ccccc2O1,0,0.13080113,19188 -244317,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl,0,0.08636924,22121 -244325,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br,0,0.1115551,20610 -244335,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.24853502,11131 -244359,Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C,0,0.27827004,9727 -244364,CC(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.13081986,19186 -244366,COc1ccc(CNC(=O)C(C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.10774357,20867 -244368,Cc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.10822029,20836 -244384,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.40699112,5465 -244394,CC1CCCC(C)N1C(=O)COC(=O)COc1ccccc1C#N,0,0.089709654,21940 -244399,Cn1nc(C(=O)NC2CCCC2)c2ccccc2c1=O,0,0.117105044,20254 -244403,COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N(C)C,0,0.15548894,17375 -244433,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.08674472,22099 -244440,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0910102,21867 -244446,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)cc1,0,0.24240205,11445 -244447,O=C1CCCN1C(=O)CSc1nnnn1-c1ccccc1,0,0.07757487,22512 -244448,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCCC2)c1,0,0.10411768,21072 -244462,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.10239406,21159 -244478,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.06774531,22812 -244485,O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16239269,16846 -244491,CCOCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.08273965,22297 -244493,O=C(Nc1cccc(Cl)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.3535689,6940 -244505,Cc1cc(C)cc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1,0,0.11183639,20586 -244507,O=C(COC(=O)/C=C/c1ccccc1Cl)NC1CCCC1,0,0.16940986,16278 -244509,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1,1,0.7302782,888 -244515,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)cc1,0,0.34783012,7125 -244526,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCC(C(N)=O)CC1,0,0.061473105,22965 -244546,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.58658177,2266 -244552,CCCCn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.2490178,11106 -244563,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCCC1,0,0.15666024,17284 -244570,CCOc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)ccc3Cl)cc2)cc1,0,0.6722306,1348 -244593,COc1cc(C)cc(OC)c1OCC(=O)Nc1cc(C)on1,0,0.23337099,11963 -244597,CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.11879477,20122 -244608,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13103929,19170 -244634,O=C(COC(=O)c1cccs1)NCCc1ccc(F)cc1,0,0.09750644,21474 -244649,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1,0,0.2096401,13401 -244658,Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(C)C,0,0.2861842,9366 -244703,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.29433125,9043 -244708,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/C(=O)O)c2)cc1,0,0.29236108,9102 -244717,CC1CN(S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)CC(C)O1,0,0.08715929,22081 -244718,CCOc1ncccc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09024748,21910 -244722,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1,0,0.16114083,16940 -244727,CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.06136051,22972 -244736,COc1ccccc1C(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.067423865,22821 -244749,CCCCc1nnc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)s1,0,0.059127975,23015 -244788,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.3574673,6829 -244818,CCOc1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.1642552,16704 -244894,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.2166431,12992 -244904,CC(C)Cc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.14201732,18390 -244957,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc2ccccc2o1,0,0.12024738,20002 -244964,CN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.19931628,14098 -244976,COc1ccc(OC)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.13699141,18743 -244987,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1C,0,0.16328613,16775 -245009,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.11783637,20194 -245010,O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1ccc(F)cc1,0,0.28091943,9581 -245064,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.568078,2518 -245066,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O,0,0.043117706,23224 -245074,COc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)Nc2ccccc2)cc1,0,0.06369156,22906 -245080,O=C(COC(=O)c1cccnc1Cl)NCCc1ccccc1,0,0.08675088,22097 -245087,CC1(C2CC2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O,0,0.1303001,19229 -245088,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3CCCC3)C2=O)cc1OC,0,0.060198598,22993 -245091,COc1ccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1,0,0.07270136,22676 -245092,Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1C(C)C,0,0.15409134,17474 -245114,O=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1,0,0.09591893,21586 -245118,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.35940757,6782 -245123,COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1,0,0.116486974,20288 -245126,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)c1cccs1,0,0.12754725,19426 -245130,Cc1cc(NC(=O)Cn2c(=O)oc3ccccc32)no1,0,0.11048381,20678 -245141,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.0759675,22575 -245144,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.19300482,14536 -245148,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)C1,1,0.19549318,14350 -245149,CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.17638375,15742 -245153,O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(Cl)cc1F,0,0.13715102,18732 -245166,NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.32153288,7974 -245176,Cc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.109639585,20745 -245201,CCOc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.22656219,12358 -245210,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15778089,17200 -245223,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)cc1,0,0.06914734,22785 -245240,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.17179981,16095 -245243,Cc1c(C(=O)N(C)CC2COc3ccccc3O2)oc2ccccc12,0,0.5847773,2289 -245308,CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C1CCS(=O)(=O)C1,0,0.12554063,19571 -245318,N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-],0,0.7607537,664 -245326,CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(c2ccc(O)cc2)CC1,0,0.11841332,20148 -245338,NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.05261787,23118 -245363,CCc1cccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1,0,0.10283234,21132 -245388,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NC1CC1,0,0.08204511,22319 -245404,Cc1cc(C)cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.12551247,19574 -245426,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.53064144,3076 -245430,CCOc1ccccc1OCCCC(=O)NNC(=O)c1cc(C)oc1C,0,0.1883462,14878 -245431,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.15950392,17067 -245441,CC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2F)nc1C,0,0.1717874,16098 -245455,CCCCN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.13066182,19199 -245469,Cn1nc(C(=O)NC2CCC(O)CC2)c2ccccc2c1=O,0,0.08050053,22391 -245470,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.12572448,19555 -245475,Cc1nc2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2nc1C,0,0.34485438,7201 -245500,COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.17684866,15699 -245505,CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)s2)cc1,0,0.11320084,20503 -245506,COc1cccc(CN(C)C(=O)CCNC(=O)c2ccco2)c1,0,0.09771618,21465 -245516,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccc(F)c1,0,0.092194304,21797 -245520,COc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC(C)=O,0,0.16464663,16678 -245534,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.06353021,22911 -245562,COc1ccc(CNC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,0,0.1820127,15325 -245564,N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.047910184,23174 -245674,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCCC1,0,0.14260884,18355 -245676,COCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08855659,22002 -245689,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(C(F)(F)F)cc1,0,0.28456482,9437 -245694,Cc1ccc(Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.13239166,19072 -245710,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1C,0,0.13714974,18733 -245713,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1,0,0.13772763,18694 -245723,Cc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C)c3)CC2)cc1,0,0.23884715,11647 -245729,CCc1cccc(C)c1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.09432115,21683 -245781,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Br,0,0.6548259,1480 -245786,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2Cl)c(=O)n(C)c1=O,0,0.1347124,18903 -245787,C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.27202678,10000 -245798,COC(=O)c1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1,0,0.07747615,22518 -245824,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1C,0,0.11482629,20397 -245826,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,0,0.12286044,19782 -245843,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.14046422,18492 -245849,COc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)ccc1OC(F)F,0,0.12385517,19703 -245851,CC1CCN(C(=O)COC(=O)COc2ccccc2C#N)CC1,0,0.04650815,23188 -245854,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.15114507,17712 -245862,O=C(COc1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.20960583,13404 -245874,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1cc(Cl)ccc1Cl,0,0.37593707,6278 -245883,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.11735624,20228 -245901,Cc1ccc(OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c([N+](=O)[O-])n1,0,0.44083256,4662 -245914,COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.19388437,14479 -245917,CCc1ccc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.11069386,20667 -245919,COc1ccccc1C(C)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10438131,21050 -245925,Cc1cnc(C(=O)NCC(=O)Nc2ccccc2Br)cn1,0,0.12884635,19331 -245958,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(F)c1,0,0.10889123,20797 -245959,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.14723969,17989 -245966,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1,0,0.111217424,20630 -245970,COc1cc(C(=O)OCC(=O)N2CCCC2)cc2c1OCCO2,0,0.085576236,22160 -245972,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1,0,0.16700093,16483 -245976,CCc1cccc(OCCOC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.24687746,11210 -245980,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1,0,0.09711628,21504 -245984,COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc(OC)c1,0,0.31263885,8289 -245985,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Cc1ccccc1,0,0.058289975,23036 -245988,Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.1982668,14162 -245994,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15367077,17505 -246001,CCc1cccc2c(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH]c12,1,0.29949287,8820 -246006,Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccco5)CC4)c23)cc1,0,0.7200925,966 -246017,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N,0,0.17205739,16069 -246026,Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.42380923,5066 -246031,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.2329721,11984 -246034,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)s1,0,0.11763423,20209 -246039,COc1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.19395405,14472 -246048,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)cc(C)c2)c1C,0,0.31236675,8299 -246059,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1c(F)c(F)c(F)c(F)c1F,0,0.31853762,8092 -246066,N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1,0,0.08174298,22334 -246075,CC1CC(C)CN(C(=O)COC(=O)c2nccnc2N)C1,0,0.08067928,22379 -246081,Cc1ccc(-c2csc3ncn(CC(=O)NCC(c4ccco4)N4CCCC4)c(=O)c23)cc1,0,0.49528733,3622 -246100,CCOC(=O)C1=C(COC(=O)CCc2ccc(CC)cc2)NC(=O)NC1C,0,0.28031203,9618 -246101,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1,0,0.026209934,23291 -246105,NC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)cc1,0,0.5382028,2952 -246112,COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCCCC2)cc1,0,0.22985065,12183 -246135,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.099294476,21373 -246137,CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.08812906,22033 -246150,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1F,0,0.41197714,5331 -246152,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CC1,0,0.15546912,17378 -246153,O=C(CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1)Nc1ccccc1Cl,0,0.12785172,19401 -246156,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.14962775,17818 -246157,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08074002,22374 -246162,CC(OC(=O)c1cc(=O)c2ccccc2o1)C(=O)c1ccccc1,0,0.2922182,9114 -246164,COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C(C)=O)CC1,0,0.0782725,22490 -246191,CCOC(=O)C1=C(COC(=O)c2nc(Cl)ccc2Cl)NC(=O)NC1C,0,0.46460012,4180 -246195,COc1ccccc1C(=O)NC(=O)CSc1nnc(N)s1,0,0.11327754,20493 -246200,COc1ccc(N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.3538818,6931 -246213,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1OC,0,0.11562668,20345 -246219,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.2062281,13648 -246220,CC(=O)NC(CC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1ccccc1,0,0.08553658,22163 -246237,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.08091169,22364 -246238,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.13642494,18775 -246243,COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.13930888,18571 -246247,CC(C)(C)c1ccc(C(=O)NCCC(=O)NC2=NCCS2)cc1,0,0.13377151,18979 -246251,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc([N+](=O)[O-])o1,1,0.65444297,1485 -246258,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc(Cl)cc1F,0,0.08171317,22336 -246265,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1,0,0.16709699,16475 -246272,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)c1C,0,0.13046771,19220 -246282,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1cccc(OC)c1,0,0.104514115,21036 -246303,COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.22562535,12425 -246314,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1F,0,0.11303016,20515 -246329,CC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19706061,14244 -246332,O=C(NCCc1ccc(Cl)cc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.12741037,19438 -246337,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(=O)[nH]n2)c1,0,0.40703717,5464 -246372,O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13790141,18682 -246383,Cc1c(C(=O)OCC(=O)N2CCCCC2C)oc2ccccc12,0,0.17094475,16163 -246394,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1,0,0.05938802,23011 -246396,O=C(CNS(=O)(=O)c1cccc(F)c1)OCC(=O)N1CCCC1=O,0,0.032979887,23276 -246397,CC(OC(=O)/C=C/c1ccco1)C(=O)NC1CCCCC1C,0,0.20158926,13949 -246422,CCCC(NC(=O)C(C)Sc1nnnn1C1CC1)c1ccccc1,0,0.096049,21581 -246435,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.16284119,16819 -246465,Cc1ccc(OCCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.13470581,18904 -246472,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2OC)c1,0,0.081978045,22322 -246481,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1,0,0.23451854,11904 -246485,COc1cccc(CC(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)c1,0,0.050855212,23137 -246503,Cc1c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)oc2ccccc12,0,0.5808982,2342 -246516,COc1ccc(CC(=O)NC(C)c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.30510098,8597 -246518,CN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.10711861,20908 -246520,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1,0,0.14669625,18034 -246522,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)cc2C)CC1,0,0.3375892,7434 -246534,O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1,0,0.09281762,21762 -246548,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1,0,0.38485947,6023 -246562,COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.083269954,22275 -246583,O=C(CNc1ccc(Br)cc1)NC(=O)NC1CCCCC1,0,0.15498318,17412 -246610,CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.09879863,21409 -246620,Cc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.09777823,21462 -246622,Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)c1C,0,0.36090732,6720 -246628,CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1,0,0.2637936,10380 -246643,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)c1,0,0.15563996,17362 -246649,O=C(CCC(=O)c1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.21474676,13083 -246650,CCOc1ccccc1C(=O)OCC(=O)NCC1CCCO1,0,0.113247946,20499 -246655,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccccc1F)CS2,0,0.07909803,22449 -246674,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.210361,13349 -246676,COc1ccccc1C(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.17831758,15605 -246690,O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15240002,17614 -246697,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccccc2OCC)C1,0,0.10905348,20786 -246716,CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.4154364,5257 -246734,CC(Sc1nnc(Nc2ccccc2F)s1)C(=O)NC1CC1,0,0.12959538,19275 -246741,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccccc1F,0,0.24466315,11329 -246744,COc1ccc(C(CNC(=O)c2ccc(N3CCCC3=O)cc2)N2CCCC2)cc1,0,0.16767687,16416 -246747,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)Cc1ccccc1,0,0.20228766,13898 -246751,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)CC2)cc1,0,0.09213532,21801 -246782,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)c2)CC1,0,0.17994574,15480 -246783,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.10609976,20959 -246786,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1,0,0.031107135,23280 -246792,COc1cccc(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.19556518,14343 -246801,C/C(=N\OCC(=O)OCC(=O)N(C)c1ccccc1)c1ccc2c(c1)OCO2,0,0.10083552,21279 -246810,COc1cc(C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)N1CCOCC1,0,0.120480694,19986 -246830,O=C(Cc1cccs1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.11068758,20668 -246844,O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1337023,18983 -246848,CC1CCCC(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1C,0,0.14585051,18100 -246856,CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15738404,17235 -246861,CCC(C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccccc1,0,0.10755555,20878 -246867,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1C,0,0.06782452,22808 -246886,CC1CN(C(=O)CSc2nnc(-c3cccs3)n2N)CC(C)O1,0,0.08019218,22399 -246891,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl,0,0.22438855,12499 -246911,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)C3CCN(C)CC3)c2)c1,0,0.2243319,12503 -246914,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCN(c2cccc(Cl)c2)CC1,0,0.1567972,17269 -246948,N#Cc1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.17139931,16132 -246990,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.061723363,22956 -247005,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccco1,0,0.27845743,9718 -247040,O=C(COc1ccc(Br)cc1)NCCCN1CCCC1=O,0,0.05793327,23044 -247054,CCOc1cccc2cc(C(=O)OCC(=O)Nc3c(C)cccc3CC)c(=O)oc12,0,0.17961287,15504 -247060,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.14703824,18007 -247077,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)c(Cl)c1)C2=O,0,0.16937776,16281 -247084,CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.37990254,6162 -247116,N#CCc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.33345345,7575 -247132,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.069300964,22782 -247135,COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.43628705,4760 -247150,COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CCc3ccccn3)ccc2Cl)cc1,0,0.2985977,8866 -247158,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.32518098,7825 -247180,COc1ccc(CCN(C)C(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OC,0,0.17834309,15603 -247182,CCc1cc2c(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2cc1O,0,0.30111396,8743 -247192,N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.18771832,14931 -247211,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccs1,0,0.21919978,12816 -247214,CCOc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.13636833,18782 -247219,Cc1noc(C)c1COc1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.41437766,5274 -247224,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1=COCCO1,0,0.101191364,21258 -247230,O=C(COc1ccc(Cl)cc1)N1N=C(c2cccs2)CC1c1ccco1,0,0.5019333,3523 -247239,CCN(C(=O)CSc1nnc(NCCOC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10218738,21179 -247245,CCCCn1nc(C(=O)N(C)C2CCCCC2)c2ccccc2c1=O,0,0.14388655,18251 -247256,COc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1,0,0.0983261,21432 -247268,CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.53073144,3075 -247272,NC(=O)C1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.07367048,22647 -247282,Cc1ccc(S(=O)(=O)CCC(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.16064976,16977 -247283,COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,1,0.19493121,14393 -247289,CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)o2)c1C,0,0.16235928,16849 -247294,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3)CC2)c(C)c1,0,0.094605856,21666 -247298,COCCN(C(=O)CC1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08929357,21966 -247300,CCCCn1nc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O,0,0.12486599,19629 -247301,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.17881817,15576 -247315,Cc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)o1,0,0.09143806,21842 -247323,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.091820486,21821 -247333,O=S(=O)(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1Cl,0,0.42724183,4981 -247339,CSCCC(NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.081839845,22333 -247346,COc1ccc(C(=O)Nc2cccc(C)n2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.5465801,2830 -247360,C=CCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nnc1C1CCCCC1,0,0.12940374,19291 -247373,COc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1,0,0.30717313,8500 -247380,CCn1c(SCC(=O)N(C)C2CCCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.17563283,15806 -247390,CCc1ccccc1OCC(=O)OCC(=O)Nc1cc(C)on1,0,0.079921804,22415 -247399,CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2033138,13822 -247415,COc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.24209298,11457 -247420,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1OC(F)F,0,0.11739916,20222 -247447,Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.1741088,15902 -247457,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.20565963,13685 -247478,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.19481046,14405 -247484,COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1OC,0,0.24138485,11497 -247500,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(OCc3ccccc32)O1,0,0.31458452,8230 -247502,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.2618643,10463 -247530,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccccc1Br,0,0.033266854,23275 -247543,CN(CC(=O)Nc1ccccc1Br)C(=O)c1n[nH]c2ccccc12,0,0.20245922,13882 -247546,CC1CCCC(NC(=O)c2cccs2)C1C,0,0.30610108,8550 -247553,COc1ccc(CCN2CC(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC,0,0.07194752,22702 -247555,COC(=O)c1sc(S(=O)(=O)N2CCCCC2C)c(C(=O)OC)c1C,0,0.20744152,13575 -247558,CCc1cccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c1,0,0.28668135,9343 -247565,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.23928283,11623 -247572,CCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.14472324,18191 -247580,COc1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1Cl,0,0.114097364,20443 -247583,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1,0,0.38319963,6067 -247614,CCOc1cc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(=O)N1CCOCC1,0,0.11512215,20378 -247618,COc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)c1,0,0.06848179,22795 -247627,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1,0,0.08887763,21984 -247629,CC(C)CCN(C(=O)c1cn2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18782437,14924 -247635,CC(C)(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1,0,0.096113116,21577 -247646,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2c1C,0,0.27562207,9841 -247676,O=C(O)/C=C\C(=O)O,0,0.35524213,6888 -247680,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C#N)c(C)c1C,0,0.38812637,5935 -247720,CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.2730774,9964 -247731,COc1ccc(OCC(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)cc1,0,0.20849438,13483 -247735,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.06952851,22778 -247742,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N1CCC(C(N)=O)CC1,0,0.058786355,23024 -247745,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1,0,0.08761144,22061 -247780,Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1C,0,0.12598939,19535 -247789,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.23112209,12100 -247796,CC(C)Cn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3F)ccc2c1=O,1,0.12695181,19465 -247803,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc2ccccc12,0,0.30332115,8658 -247809,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(C)(C)N1CCOCC1,0,0.113430694,20482 -247821,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)nc3ccccc23)cc1OCC,0,0.35868633,6805 -247833,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.18460877,15156 -247840,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.6876629,1219 -247861,Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.14567345,18115 -247889,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccsc1,0,0.045883067,23194 -247902,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.2803536,9616 -247933,CC(Oc1ccc(Br)cc1)C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.1909701,14682 -247941,COC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.079699345,22421 -247946,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccncc1,0,0.1216555,19893 -247950,COc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.14411122,18237 -247952,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C)oc1C,0,0.24911344,11103 -247965,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.22374204,12545 -247972,CC1CC(C)CN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)C1,0,0.12075491,19968 -247985,CC12CCC(=O)N1C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)CS2,0,0.112971336,20519 -247990,CCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c1C,0,0.34829125,7100 -248004,NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.06008382,22997 -248013,COCCN(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1306245,19206 -248035,COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1,0,0.26592466,10277 -248040,COc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.07189523,22703 -248043,CC(=O)c1ccccc1NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.19965594,14081 -248067,CC(C(=O)OCC(=O)N(C)C1(C#N)CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.13621156,18793 -248070,Cc1nc(C)c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1,0,0.07877798,22461 -248072,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1,0,0.23992047,11581 -248075,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1,0,0.10671152,20930 -248083,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.18662149,15012 -248091,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20639078,13635 -248118,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)(C3)C2,0,0.12488444,19624 -248138,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C)oc1C,0,0.1936556,14497 -248156,Cc1ccc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1C,0,0.15068644,17748 -248179,CCc1ccccc1NC(=O)CN1CCN(C(=O)C(C)NC(=O)c2ccc(Cl)cc2)CC1,0,0.2044565,13752 -248184,COc1ccc(CCN2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1OC,0,0.11039165,20684 -248185,Cc1ccsc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.32230082,7937 -248186,CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.09389032,21705 -248187,COc1ccc(Br)cc1CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.19836503,14158 -248201,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)c1ccc(F)cc1,0,0.14026766,18515 -248203,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CC(C)CC(C)C1,0,0.10325511,21104 -248236,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCOCC2)cc1,0,0.14866775,17885 -248237,O=C(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14301553,18326 -248250,CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C)CCS(=O)(=O)C3)c2)CC1,0,0.081535436,22344 -248267,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1C,0,0.07516379,22603 -248269,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.025991883,23293 -248286,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCCO2)cc1OCC,0,0.13425665,18939 -248292,CCc1noc(C)c1C(=O)NNC(=O)COc1cc(C)ccc1C,0,0.18711983,14964 -248303,COc1ccccc1C(=O)NCCC(=O)NCC1CCCO1,0,0.06549344,22864 -248306,O=C(CNC(=O)c1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1,0,0.10664993,20934 -248313,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1C,0,0.16535352,16619 -248341,O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1=O,0,0.058324035,23035 -248342,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CSc1ccc2c(c1)OCCO2,0,0.20656516,13624 -248350,O=C(CNC(=O)c1ccco1)NCC(c1ccco1)N1CCCCC1,0,0.13687032,18748 -248351,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1F,1,0.12489908,19622 -248373,Nc1nc(N)nc(-c2ccccc2)n1,0,0.31156263,8335 -248389,COc1cc(C(=O)OC(C)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.10454701,21035 -248409,Cc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.04930104,23161 -248423,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.29656175,8940 -248424,Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,1,0.26652306,10245 -248431,O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1,0,0.24782625,11171 -248432,COc1ccc(NC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1,0,0.22907016,12222 -248452,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.09781786,21460 -248472,CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1ccc(OC)cc1,0,0.07350193,22650 -248481,CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2cnccn12,1,0.72736686,921 -248487,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.26768595,10190 -248490,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1,0,0.6777258,1296 -248514,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.36497015,6606 -248519,CCCCNc1c(-c2ccc(OC)c(SC(C)CC)c2)nc2ccc(Cl)cn12,1,0.87778485,134 -248523,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.2775666,9759 -248527,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.19154829,14633 -248555,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.2566203,10724 -248558,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.28394118,9469 -248561,COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1,0,0.40467653,5527 -248562,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.3566883,6851 -248564,Cc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCOCC4)c32)cc1,0,0.28081578,9586 -248611,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.26768595,10191 -248613,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.19743209,14215 -248614,CCN1C(=NCCc2ccc(Br)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.5223889,3200 -248616,C[C@@]12C(=O)N(c3ccc(Cl)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.62126863,1843 -248634,CCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(Cl)cn12,1,0.8714631,154 -248648,CCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.1422441,18377 -248650,CCN1C(=NCCc2ccccn2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.28386283,9473 -248652,CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(C)cc2)C1=O,0,0.44646293,4551 -248698,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Br)cc3C(=O)N12,0,0.88599735,105 -248704,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)ccc3C(=O)N12,1,0.87494797,142 -248755,CCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.274472,9893 -248770,COc1ccc(OC)c(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1,0,0.33826098,7415 -248788,CCOC(=O)C1CCCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1,0,0.19921371,14106 -248797,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.046083957,23190 -248807,CCOc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.4510482,4460 -248812,COc1cccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)c1,0,0.15509526,17405 -248825,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O,0,0.09350847,21728 -248842,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09999319,21335 -248850,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.14717014,17998 -248863,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.0668858,22831 -248869,Cc1ccnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.2184509,12865 -248871,CC(=O)N1CCN(C(=O)CNC(=O)c2cccs2)CC1,0,0.06860795,22794 -248877,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.24636506,11239 -248884,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.47808868,3922 -248908,CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12,0,0.19384721,14482 -248915,O=C1N(c2ccccc2C(F)(F)F)O[C@]1(c1ccccc1)C1CCCCC1,1,0.6615382,1424 -248919,CCOC(=O)/C=C/[C@H]1CCc2cccc(C)c2O1,0,0.49957424,3560 -248924,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.37302315,6354 -248945,CCOC(=O)c1nncc(-c2ccccc2)n1,0,0.22774807,12279 -248947,O=C(NCc1ccco1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.276032,9828 -248953,Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.4090823,5404 -248966,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.40977672,5383 -248971,C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,0,0.2300709,12171 -248978,CCCCNC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,0,0.1350549,18879 -248983,COc1ccc([C@@H](OC)[C@@]2(Cc3ccc(O)cc3)N=C(N)N(C)C2=O)cc1,0,0.50311345,3491 -248991,Nc1nc(N)nc(-c2cccc(Cl)c2)n1,0,0.45703238,4332 -248996,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,1,0.54656804,2831 -248997,CCCOC(=O)c1ccccc1C(=O)OCCC,0,0.19651416,14281 -249006,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C,0,0.110218056,20703 -249057,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.088193186,22027 -249068,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2263208,12371 -249075,C=CCn1c(SCCCC)nc(O)cc1=O,0,0.23318465,11968 -249124,COc1ccccc1C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C,0,0.44174573,4643 -249134,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.6309666,1722 -249162,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1OC,0,0.4089067,5413 -249178,CCc1cccc(NC2c3ccccc3C(=O)N2c2cccnc2)c1,0,0.36929736,6467 -249189,COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1,0,0.103925474,21081 -249197,CCCc1c(C(=O)OCC)[nH]c2c1C(=O)CCC2,0,0.42543232,5021 -249213,COC(=O)c1nc2n(n1)C(c1cccc(Cl)c1)C1=C(CCCC1=O)N2,0,0.23776975,11710 -249214,COc1nc(NCC(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.34730878,7139 -249234,O=C(c1ccco1)N1CCN=C1SCc1ccccc1F,0,0.20612901,13653 -249243,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.092342556,21787 -249245,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC,0,0.44786245,4521 -249253,Cn1c(NCc2ccccc2Cl)nc2ccccc21,0,0.51558316,3293 -249254,Cc1cc(Nc2ccc(F)cc2F)n2ncnc2n1,0,0.16972207,16247 -249275,COc1ccc(N(C)C(=O)c2ccc3snnc3c2)cc1,0,0.23900415,11638 -249290,Brc1ccc(-c2nnc3sc(CNC4CCCC4)cn23)cc1,0,0.4264377,4997 -249309,Cc1cc(-c2ccccc2)n2ncc(C#N)c2n1,0,0.5066327,3436 -249310,CCn1c2c(c3cc(Cl)ccc31)CCCC2=O,0,0.50901943,3393 -249315,CCCCCCSc1cc(C)nc2ncnn12,0,0.31914642,8064 -249348,Cc1ccc(-c2noc(CN(C(=O)c3cccc(Br)c3)C(C)C)n2)cc1,0,0.56622887,2532 -249356,CC(CCC(=O)Nc1nncs1)C(=O)O,0,0.09361017,21724 -249368,Cc1ccc(-c2nn3c(C)nnc3s2)cc1N,0,0.23381945,11940 -249382,O=C(O)CN1C(=O)CCS(=O)c2ccccc21,0,0.09842326,21423 -249392,O=C(NCc1cccc(F)c1)c1noc2c1CCCC2,0,0.15819226,17164 -249401,CC1CCCCN1S(=O)(=O)c1coc(C(N)=O)c1,0,0.14319438,18311 -249412,COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)on2)CC1,0,0.32279775,7917 -249416,CCCCCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1,0,0.103008434,21122 -249420,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.5936887,2186 -249428,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1,0,0.47995284,3882 -249435,COc1ccc(C(=O)N2CCN=C2SCc2cccnc2)c(OC)c1,0,0.2500708,11049 -249440,CCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC,0,0.5637633,2574 -249468,COc1ccc(N2C(=O)CC(c3ccc(OC(C)C)cc3)C2=O)cc1,0,0.42227402,5102 -249487,Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1,0,0.5069024,3428 -249490,O=C1c2ccccc2C(Nc2ccc(F)cc2F)N1CCN1CCOCC1,0,0.4558049,4362 -249504,O=C(O)CCCn1nc(-c2ccccc2)c2ccccc21,0,0.25762424,10665 -249531,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.15577063,17356 -249545,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)OC)cc1,0,0.10251641,21153 -249599,CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1,0,0.27784714,9748 -249627,COCCCN(C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.09183774,21820 -249630,COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1,0,0.22703059,12332 -249640,CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.27329433,9955 -249655,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C,0,0.42795885,4961 -249725,Cc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.17964904,15503 -249737,NC(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2)co1,0,0.13558431,18841 -249742,CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21,0,0.6662978,1390 -249751,COC(=O)C(CCSC)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.14752056,17967 -249765,CCCn1c(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.17445125,15877 -249767,CC(C)OCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.14995936,17795 -249770,COc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.47241718,4025 -249776,COc1ccc(OC)c(-c2nnc(SCC(=O)NC3CCCCC3)o2)c1,0,0.11714729,20252 -249782,CCN1CCN(C(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.14564295,18118 -249786,CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21,0,0.57289004,2444 -249812,Cc1cc2ncc(-c3ccc(Cl)cc3)c(N)n2n1,0,0.43917906,4706 -249813,CC(=O)c1cc2c(cc1NC(=O)CN1CCc3ccccc3C1)OCO2,0,0.24655144,11228 -249836,CCOC(=O)N1CCN(C(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)CC1,0,0.17080879,16175 -249841,CCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.23447774,11908 -249864,O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1c1ccccn1,0,0.46237037,4222 -249904,Cc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1,0,0.23815067,11694 -249921,CCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1,0,0.13802238,18677 -249936,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1,0,0.20995665,13369 -249938,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.28572416,9393 -249963,CCSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2,0,0.27333653,9951 -249973,CCc1nc(N)c(C#N)c(-c2ccco2)c1C,0,0.46138358,4244 -250012,C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccco1,0,0.13362677,18988 -250013,CCOCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.7715728,585 -250031,CCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1,0,0.1843447,15175 -250037,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,0,0.5747815,2423 -250068,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.21778437,12924 -250075,CCCCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O,0,0.33328998,7583 -250080,CC1(C)CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.15213992,17636 -250112,COc1cc2c(cc1OC)CN(S(C)(=O)=O)CC2,0,0.24171871,11473 -250130,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(F)ccc2F)c(C)o1,0,0.25428298,10833 -250156,COCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.7168889,984 -250157,Cc1cccc(NC(=O)c2ccccc2Br)n1,0,0.30171108,8711 -250162,Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.4237126,5068 -250164,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OCC)c(OC)c1,0,0.23293366,11988 -250179,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(F)cc2)c1C,0,0.53545314,2997 -250186,COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O,0,0.22966726,12194 -250192,CCc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1,0,0.20415555,13768 -250220,CCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1OCC,0,0.19733615,14221 -250245,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCCCC3)c(C)o2)c1,0,0.121807955,19879 -250246,CCSc1nc2c(c(=O)[nH]1)C(C(C)C)C(C#N)=C(N)O2,0,0.50818044,3413 -250253,CSC1=NCCN1C(=O)Cc1ccc(F)cc1,0,0.15706252,17249 -250260,CCOC(=O)N1CCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)CC1,0,0.22302085,12584 -250269,CCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O,0,0.068159305,22800 -250276,C=C1c2cc(CC)ccc2NC(=O)N1c1ccc(C)cc1,0,0.66125333,1427 -250280,COc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.09482171,21650 -250281,Cc1ccc(C)c(N(C)C(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.31276593,8280 -250282,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2ncnc2N1,0,0.17573427,15794 -250302,Cc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)o1,0,0.1739755,15917 -250304,CC1CCN(C(=O)CSc2nnc(-c3ccco3)o2)CC1,0,0.03489308,23272 -250312,C=CCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.20694083,13608 -250315,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)C1,0,0.05619192,23077 -250329,O=C(NC1CC1)c1ccc(CSCc2cccc(F)c2)o1,0,0.1837149,15214 -250334,CC1CCN(CC(O)COc2cccc(F)c2)CC1,0,0.256739,10715 -250335,CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCCC1,0,0.18002601,15475 -250353,CC1=C(C(=O)N(C)Cc2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.18836044,14876 -250381,Cc1cccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.08716604,22078 -250403,COc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1,0,0.11690233,20264 -250431,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2)cc1,0,0.1368461,18751 -250437,COc1ccc(C(=O)CCC(=O)O)cc1,0,0.32485494,7836 -250441,Cc1cccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)c1,0,0.3833935,6057 -250504,CC(NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1,0,0.14802912,17932 -250509,COCCCN(C(=O)Nc1ccccc1)C(C)c1ccncc1,0,0.12189695,19868 -250537,CC1=C(C(=O)NCCCOC(C)C)C2(CCC(C)CC2)OC1=O,0,0.09149914,21838 -250572,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.13345706,19002 -250576,CCCCCSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2,0,0.1828739,15276 -250589,Cc1cc(Nc2cccc(F)c2)n2ncnc2n1,0,0.2583931,10624 -250595,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.20950231,13416 -250654,CCCCN(CCCC)CCn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.334198,7554 -250662,COc1cccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)c1,0,0.095281474,21619 -250663,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1cc(OC)ccc1OC,0,0.2183295,12880 -250675,CC(C)CCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.276741,9797 -250690,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccc(F)cc1)O2,0,0.25702566,10695 -250698,COc1ccc(-c2nnc(SCC(=O)NC(C)c3ccccc3)o2)cc1,0,0.16336885,16769 -250704,CCN1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.19428563,14440 -250709,CCOC(=O)C1CCN(C(=O)Cn2cc3c(n2)CCC(C)C3)CC1,0,0.049931813,23154 -250726,CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.31045482,8384 -250730,CC(C)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,0,0.46229523,4223 -250743,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCCC3C(=O)O)cc12,0,0.11485921,20394 -250744,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)ccc21,0,0.27488294,9874 -250779,CCN(CC)S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.234389,11912 -250787,CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1,0,0.69983244,1102 -250808,Cc1cc(NC(=O)c2cc(CC(C)C)on2)n(-c2ccccc2)n1,0,0.46665692,4134 -250823,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C)c3C)c(C)o2)c1,0,0.2940416,9056 -250834,CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.39292935,5829 -250835,O=C(O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.12900388,19317 -250855,Nc1ccc2nc3n(c(=O)c2c1)CCC3,0,0.27785665,9745 -250864,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCN1CCOCC1,0,0.09128809,21850 -250883,COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1,0,0.16464464,16679 -250898,COc1cc(NC(=O)c2cc(C(C)C)on2)cc(OC)c1OC,0,0.53008515,3086 -250913,Cc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C,0,0.17155603,16119 -250938,CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3nc(N)nn32)cc1,0,0.12049744,19985 -250943,CC1CCc2nn(CC(=O)Nc3c(F)cc(F)cc3Br)cc2C1,0,0.37760898,6230 -250952,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1,0,0.14366777,18271 -250961,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCOCC1,0,0.13435413,18931 -250974,Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.19583055,14327 -250985,CCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.19256929,14564 -250993,COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCC2)c1,0,0.12904425,19311 -251013,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC,0,0.23424035,11918 -251020,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1,0,0.313343,8257 -251033,CCN1C(=O)CSc2ccc(C(=O)OC)cc21,0,0.1499231,17797 -251043,Cc1cc(C)cc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2c(C)noc2C)c1,0,0.19474478,14410 -251049,CCOC(=O)C1CCCN(c2c(NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)C1,0,0.16651194,16521 -251051,Cc1cccc(NCc2nc(-c3ccccc3)no2)c1,0,0.34472817,7206 -251080,CCc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.28571668,9394 -251083,COC(=O)CN1C(=O)CC(C)(C)S(=O)c2ccccc21,0,0.14195514,18394 -251141,CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1,0,0.22470886,12480 -251165,O=C(NCc1ccc(F)cc1)c1cc2ccccn2n1,0,0.20376225,13794 -251170,CCN(CC)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(C)c1,0,0.3660125,6568 -251174,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.14521027,18161 -251193,COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.17571643,15798 -251222,N#CCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.3199898,8034 -251251,CSC1=NCCN1C(=O)C(C)Oc1ccccc1,0,0.22223546,12630 -251253,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C,0,0.20668383,13621 -251259,CSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21,0,0.2261745,12379 -251303,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1,0,0.05514864,23094 -251333,CCc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.26027,10533 -251345,CC(C)Cc1cc(C(=O)NCc2ccco2)no1,0,0.16337918,16767 -251376,COc1ccccc1Cc1nc(-c2ccc(Br)o2)no1,0,0.34936357,7060 -251377,O=C(O)c1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.085839406,22143 -251393,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.20697726,13604 -251401,CCN1CCN(c2ncnc3c2sc(=S)n3-c2ccccc2)CC1,0,0.37142798,6409 -251402,Cc1ccc(Nc2cc(C)nc3nc(C)nn23)c(C)c1,0,0.17109877,16157 -251420,O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl,0,0.29463252,9034 -251426,COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21,0,0.37666762,6256 -251434,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Cl)cc2)n1,0,0.27403942,9919 -251444,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C)o1,0,0.23315762,11969 -251449,Cc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccccc1,0,0.40613136,5487 -251460,CCc1ccc(Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1,0,0.44063175,4669 -251466,CC1Cn2c(nnc2-c2cccc(N)c2)S1,0,0.18963933,14782 -251485,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1,0,0.35329294,6952 -251513,CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(F)cc1,0,0.17555335,15809 -251525,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.16045089,16991 -251568,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc2c(c1)OCO2,0,0.14992033,17798 -251582,CC1=C(C(N)=O)C(c2ccncc2)n2nc(-c3ccccc3Cl)nc2N1,0,0.19629994,14297 -251595,CCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.09113788,21858 -251617,CC1=C(C(=O)OC(C)C)C(c2cccs2)n2ncnc2N1,0,0.22374848,12544 -251650,COc1cc2c(cc1OC)C(c1ccc(C)o1)CC(=O)N2,0,0.5430781,2883 -251664,O=C(NCCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.16588798,16574 -251672,COc1ccc(CCNC(=O)c2cc(C(C)C)on2)cc1OC,0,0.19999544,14053 -251676,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.22956422,12200 -251716,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.09582249,21592 -251735,CCN(CC)CCCNC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.34369192,7238 -251803,c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.24460445,11331 -251843,COCCNC(=O)Cn1ncc2ccsc2c1=O,0,0.077459216,22520 -251860,CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12,0,0.44652572,4547 -251887,COc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.21879885,12838 -251903,COC(=O)c1c(-c2ccc(C)cc2)csc1N,0,0.40658566,5479 -251910,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.1931874,14524 -251921,Cc1cc(Nc2ccc(Br)cc2F)n2ncnc2n1,0,0.2295357,12201 -251930,COCCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.1471967,17996 -251939,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1,0,0.05931491,23012 -251975,COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC,0,0.35830787,6810 -251977,COc1cccc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1,0,0.46617985,4152 -252003,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccn3)c(C)o2)cc1,0,0.104167335,21065 -252015,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(C)cc2)C3C1=O,0,0.12265906,19802 -252023,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1,0,0.08979291,21936 -252024,O=C(NCc1ccco1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.21896301,12828 -252033,O=C1C2CCCN2C(c2ccccc2)N1c1ccc(F)cc1,0,0.34195516,7300 -252049,CC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1,0,0.2199178,12773 -252053,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)s1,0,0.16149616,16915 -252079,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.1340234,18961 -252085,Clc1cccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1,0,0.37361303,6341 -252096,Cc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.20747694,13572 -252120,Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1,0,0.40607336,5488 -252122,Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(F)cc1)N2,0,0.14447469,18210 -252146,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.08613327,22131 -252147,Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2,0,0.24657425,11225 -252175,COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC,0,0.14381137,18260 -252185,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C)CC1,0,0.18138283,15364 -252190,CCN1CCN(C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)CC1,0,0.21802185,12905 -252206,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1,0,0.21617797,13013 -252213,COc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1OC,0,0.08331573,22271 -252246,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.32278928,7918 -252265,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2,1,0.52356565,3183 -252275,Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1,0,0.4521857,4441 -252309,CCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.08901328,21979 -252346,Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1,0,0.09891079,21404 -252349,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nccs1,0,0.20355879,13809 -252353,COc1ccc(-c2nc(CSCC(=O)N3CCC(C(N)=O)CC3)c(C)o2)cc1OC,0,0.06122142,22974 -252356,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCOCC3)o2)cc1,0,0.10706102,20910 -252366,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1,0,0.22691779,12339 -252381,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.23767026,11719 -252401,CC(C)CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.18127519,15377 -252434,COc1ccc(-n2c3c(cc(C(=O)N4CCC(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.1286589,19346 -252454,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.083902,22242 -252466,Cc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1,1,0.58997905,2227 -252478,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2,0,0.22010402,12767 -252488,CCC(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.16988619,16233 -252521,Cn1c(NC(=O)c2ccccc2NC(=O)C(C)(C)C)nc2ccccc21,0,0.5510743,2753 -252536,CCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12,0,0.17074123,16184 -252540,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1OC,0,0.05697441,23063 -252554,CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F,0,0.17414382,15899 -252562,CC(C)c1ccc(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1,0,0.45188585,4447 -252569,COCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.0813398,22352 -252578,Cc1ccc(C)c(N2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1,0,0.14449051,18208 -252589,CCOc1ccccc1N1C(=O)c2cccnc2C1=O,0,0.40109277,5621 -252591,N#CCSc1nnc2sc3ccccc3n12,0,0.22558741,12429 -252592,O=C(CNC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.12637608,19510 -252599,COc1cccc(C2CC(c3cccc(C)c3)n3ncnc3N2)c1,0,0.20229048,13897 -252603,Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(F)cc1,0,0.10231421,21166 -252613,CC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O,0,0.1376612,18699 -252624,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)C2CCC(C)CC2)c1,0,0.122925624,19777 -252639,CCOc1ccc(N2C(=O)c3ccccc3C2O)cc1,0,0.54404956,2868 -252640,COc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.09558228,21604 -252669,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1,0,0.060293913,22991 -252678,CCC(C)NC(=O)C(Cc1ccccc1)n1cccc1,0,0.15120555,17704 -252686,CCOC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,0,0.10927547,20764 -252735,COc1ccc(N(CC(=O)Nc2nccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20058382,14011 -252760,CCCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.23931141,11621 -252761,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2,0,0.19090597,14686 -252770,CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1,0,0.5621697,2590 -252779,CCCC(=O)NC(C)c1nc2ccccc2n1C,0,0.19241236,14577 -252804,CCCCN(C)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.11082016,20656 -252807,COc1cccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)c1,0,0.09679324,21532 -252837,CCCC(=O)NCCc1nc2ccccc2n1CCC,0,0.14167804,18418 -252843,CCCCn1c(CCCNC(=O)CC)nc2ccccc21,0,0.1257509,19550 -252844,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.26439205,10351 -252872,CCOCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2336241,11950 -252873,COC(=O)c1ccsc1NC(=O)C1COc2ccccc2O1,0,0.23303527,11978 -252874,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.25044787,11029 -252891,CCC(C)NC(=O)c1cnc2n(c1=O)CCS2,0,0.094205655,21687 -252908,Cc1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c(C)c1,0,0.52245295,3198 -252910,CCOCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27761552,9758 -252917,NC(=O)c1nc(C2CCCCC2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1,0,0.23861349,11671 -252939,COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1OC,0,0.14040166,18500 -252954,CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21577649,13033 -252969,COC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,0,0.42772815,4965 -252979,COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1,0,0.38659212,5973 -252981,Cc1ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1,0,0.29239857,9099 -252982,CCOCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12683736,19477 -253008,C=CCn1c(NCCO)nc2sc3c(c2c1=O)CCC3,0,0.65186304,1508 -253019,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1,0,0.13052171,19215 -253042,Cc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,1,0.84296596,251 -253051,CC1CCCN(C(c2ccccc2)c2sc3ncnn3c2O)C1,0,0.3339321,7560 -253076,CC1CN(C(c2ccco2)c2sc3ncnn3c2O)CC(C)O1,0,0.38101354,6127 -253091,Cn1c(=O)[nH]c(=O)c2[nH]c(CN3CCN(Cc4ccccc4)CC3)nc21,0,0.134424,18924 -253118,CCOCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.18230936,15310 -253136,CCCc1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.21639249,13004 -253169,CCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.4371965,4740 -253174,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(CC)CC,0,0.25989628,10552 -253181,CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.282664,9516 -253193,COc1ccc(OC)c(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)c1,0,0.10412919,21070 -253204,CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCN(C)CC1,0,0.09231062,21790 -253205,Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.12579845,19547 -253223,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.1329283,19040 -253241,CCCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.3626261,6679 -253258,COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2,0,0.14685899,18021 -253260,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(F)ccc2N1,0,0.3875305,5949 -253264,Cc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O,0,0.23212455,12038 -253273,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.1975682,14208 -253281,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12,0,0.67744195,1299 -253295,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.14065653,18481 -253320,Brc1cccc(-c2nnc3sc(CNC4CCCC4)cn23)c1,0,0.37552157,6291 -253330,COc1ccc(N2CCN(C(CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1,0,0.23891996,11643 -253367,Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1,0,0.45626643,4350 -253374,Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1,0,0.540214,2927 -253388,CCOC(=O)Cn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12420696,19670 -253402,CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1cccnc1,0,0.14540446,18142 -253413,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCCc2ccccc21,0,0.28865004,9270 -253434,O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1,0,0.508684,3401 -253448,COc1cccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)c1,0,0.40104175,5625 -253454,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12,0,0.07967971,22423 -253476,COc1ccccc1C1CC(=O)NC(SCC(=O)Nc2ccccc2)=C1C#N,0,0.56058943,2608 -253482,Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,0,0.110817604,20657 -253501,COc1ccccc1CNC(=O)CCn1c(=O)oc2ccccc21,0,0.15872525,17128 -253504,Cc1cccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)c1,0,0.16198651,16881 -253511,CCOc1ccc(CC(=O)NCc2cn3c(C)csc3n2)cc1,0,0.26596543,10276 -253520,CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1,0,0.11239966,20556 -253535,CCC(=O)N=c1sc2c(OC)ccc(OC)c2n1C,0,0.31253213,8292 -253538,Cc1ccccc1CN1CCNC(=O)C1CC(=O)O,0,0.085002035,22195 -253542,COc1ccc(OC)c(S(=O)(=O)NCc2csc(C)n2)c1,0,0.08165981,22340 -253554,CCCCC(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.18250658,15301 -253557,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(C)C)cc12,0,0.12463509,19644 -253564,Cc1c(C(=O)NCC(C)C)sc2nc(-c3ccc(F)cc3)cn12,0,0.58088773,2343 -253567,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C,0,0.124169394,19672 -253573,COc1cc(C(c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC,0,0.49958906,3559 -253581,CCCOC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.12454824,19650 -253585,CCOC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1,0,0.1877763,14929 -253614,CCOC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1,0,0.2802243,9632 -253630,CCOC(=O)CNc1ncnc2nc[nH]c12,0,0.14403506,18242 -253637,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCOCC1,0,0.22324286,12573 -253654,CCN1CCN(CC(=O)Nc2cccc(C)c2)C(=O)C1=O,0,0.09534737,21615 -253655,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(C)(C)C)cc12,0,0.31894687,8071 -253706,COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11763052,20210 -253723,CC1CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC(C)O1,0,0.5466012,2829 -253730,Cc1[nH]c2ccccc2c1SCCN,0,0.23508275,11874 -253735,CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2385936,11673 -253749,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(C)c(C)c2)n(C)c1=O,0,0.19843812,14155 -253750,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.4024737,5582 -253756,CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)CC(=O)N1,0,0.5255337,3149 -253787,COc1cccc(C(=O)NCc2cn3ccsc3n2)c1,0,0.123184934,19754 -253803,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11193451,20581 -253816,COC(=O)Cn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2ccccc21,0,0.19403076,14463 -253820,CN=C1SC(CC(=O)Nc2ccccc2F)C(=O)N1C,0,0.12956363,19278 -253857,CCCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.27921066,9678 -253864,COc1ccc(OC)c(C2CC(=O)NC(SC)=C2C#N)c1,0,0.5454667,2844 -253894,CCCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.46357363,4194 -253896,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16801287,16389 -253901,Cc1nc2sc(C(c3cccs3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.2291289,12217 -253910,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.3821346,6096 -253913,CCc1nnc(NC(=O)c2cccs2)s1,0,0.22285879,12595 -253923,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.12332097,19746 -253926,CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)ccc2C)c2ccccc21,0,0.22939008,12211 -253942,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.31087998,8362 -253949,CCCSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.40814915,5434 -253960,CC(=O)Nc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.10585895,20963 -253971,CCOc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.27653956,9810 -253980,CCN1CCN(CC(=O)Nc2cccc(C)c2C)C(=O)C1=O,0,0.10693359,20915 -253990,CCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.16810867,16384 -253994,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.5042312,3466 -254011,COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(C3CCCCC3)nc21,0,0.25814807,10636 -254030,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1829551,15271 -254077,COc1ccc(-n2nc3c(c2NC(=O)C24CC5CC(CC(C5)C2)C4)CS(=O)C3)cc1,0,0.3082354,8480 -254079,CCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1,0,0.20322041,13828 -254081,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,0,0.25587606,10766 -254090,CC(C)c1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.14915228,17855 -254110,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1,0,0.5545369,2688 -254129,CCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.27753556,9762 -254134,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.16958414,16257 -254135,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.08206556,22318 -254154,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12,0,0.1549559,17417 -254186,Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.37950417,6175 -254187,CCCCn1c(CNC(C)=O)nc2ccccc21,0,0.18658458,15017 -254190,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.15218079,17633 -254201,Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C,0,0.35476747,6907 -254227,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O,0,0.2885824,9273 -254234,OCCOCCNc1ncnc2nc[nH]c12,0,0.17060517,16193 -254236,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC,0,0.103810914,21085 -254243,CCN1CCN(C(c2cccs2)C(C)NC(=O)C(C)C)CC1,0,0.116590954,20287 -254260,CN(CCO)c1ncnc2nc[nH]c12,0,0.17747834,15660 -254261,CC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1,0,0.21042952,13346 -254262,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccccc2)s1,0,0.33699107,7455 -254264,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,0,0.16541196,16611 -254276,CCCCCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1315638,19128 -254294,O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Br)o1,0,0.21448274,13104 -254320,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1,0,0.70622635,1056 -254329,O=C(Nc1nnc(-c2cccs2)o1)c1cccc(F)c1,0,0.23448911,11907 -254337,Cc1csc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n12,0,0.17267217,16025 -254397,Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1,0,0.4949224,3627 -254400,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.04249768,23230 -254417,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.24032223,11558 -254428,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCCC2)cc1,0,0.48352543,3813 -254464,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.14393313,18249 -254481,CCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1,0,0.14906935,17858 -254487,CC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1,0,0.16467454,16673 -254489,Cc1cccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c1,0,0.49093205,3691 -254521,Cn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.25685194,10706 -254526,Cc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.24956024,11075 -254527,CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,0,0.36285773,6674 -254533,CCC(=O)NCc1nc2ccccc2n1C(C)C,0,0.17737378,15669 -254537,Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.77601993,561 -254547,Cc1sc2nc(SCC(=O)N3CCOCC3)[nH]c(=O)c2c1C,0,0.1731875,15974 -254548,CCCC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.17020763,16214 -254556,CCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.3013431,8733 -254574,CC(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.37324318,6349 -254598,CCN(C(=O)c1sc(N)c(C#N)c1C)C1CCCCC1,0,0.23225717,12029 -254639,COc1ccc(/C=N/n2cnnc2SCCO)cc1OC,0,0.2465146,11232 -254655,CC(C)CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.22175035,12659 -254675,COc1ccc(O)c(C(=O)CC(=O)c2ccc(F)cc2)c1,0,0.29026565,9204 -254678,Cc1ccc(C)c(C(=O)CC2(O)C(=O)N(C)c3ccccc32)c1,0,0.35011393,7043 -254688,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC,0,0.6068836,2036 -254694,O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1,0,0.13349882,18996 -254771,CC(CCCC(C)(C)O)NCCO,0,0.2636042,10395 -254773,COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccccc1,0,0.22987755,12181 -254817,CCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.36771452,6514 -254837,CC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(=O)[nH]2)c1,0,0.24094264,11522 -254871,Cc1nc2ccccc2nc1N1CCCCC1,0,0.387141,5958 -254876,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1,0,0.31794378,8120 -254882,CSCCC(N=CC1=C(O)CC(C)(C)CC1=O)C(=O)O,0,0.1240502,19688 -254884,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3,0,0.24925804,11094 -254903,COC(=O)Nc1ccc(NC(C)=O)cc1,0,0.14514977,18165 -254910,Cc1cccc(OCCOCCN2CCOCC2)c1C,0,0.23553576,11849 -254921,Cn1cnnc1SCc1ccc(C#N)cc1Cl,0,0.17206393,16068 -254933,O=C(N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.26368308,10389 -254934,CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.0858831,22141 -254938,CC(C)NC(=O)CCCc1ccccc1,0,0.17948462,15515 -254945,Cc1cccc(OCc2nnc(SCC(=O)NCCc3ccccc3)o2)c1,0,0.115844704,20334 -254949,Cn1c(=O)c(-c2ccccc2N)nc2ccccc21,0,0.6180457,1893 -254968,CC(=Nc1ccc(C)c(C)c1)C1=C(O)CSC1=O,0,0.49159986,3683 -254978,O=C1CC(Cc2ccccc2)C(=O)N1CCc1ccc2c(c1)OCO2,0,0.2444028,11339 -254990,CC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.17666724,15712 -254992,CN(C(=O)c1ccccc1C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.18536258,15105 -254993,COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC,0,0.35600138,6869 -254997,C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.43582392,4775 -255016,CC(C)(C)C1(C)OC(C(N)=O)C(C(N)=O)O1,0,0.18646565,15031 -255064,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.6322662,1697 -255116,O=C(NCc1ccccn1)Nc1cccc(Cl)c1,0,0.16974728,16246 -255121,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC,0,0.15880471,17123 -255128,Cc1ccc(SCC(=O)NCC(C)C)cc1,0,0.18348636,15233 -255158,COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1,0,0.12419048,19671 -255162,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.13120125,19159 -255179,CCOC(=O)CN(C(=O)c1ccccc1)c1ccccc1C,0,0.24223906,11452 -255183,CC1(C)C(=O)OC(C(=O)c2ccccc2)C(C)(C)C1=O,0,0.214039,13131 -255196,CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1,0,0.45967272,4274 -255212,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c1,0,0.17267329,16024 -255252,CC1=C(C(=O)OC2CCCCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.34205094,7298 -255276,C/C(=C(\C#N)C(=O)NC1CCCCC1)N(C)C,0,0.31747955,8133 -255277,CCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1,0,0.30484036,8605 -255280,CCCC(C)C(=O)Nc1nnc(C)s1,0,0.10912599,20781 -255284,CC(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)c(NC(C)=O)c1,0,0.26544878,10297 -255335,Cc1cc(C(N)=O)c2cc(Br)ccc2n1,0,0.35989174,6759 -255343,COc1ccc(CCN=CC2=C(O)CCCC2=O)cc1OC,0,0.26626948,10262 -255356,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.113717735,20467 -255366,NC(=O)CC1NC(=O)c2ccccc21,0,0.13716863,18729 -255367,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2,0,0.35216758,6987 -255374,NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)CC1,0,0.10713051,20905 -255405,CCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.25681996,10709 -255416,N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.5496547,2777 -255436,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14916445,17854 -255437,CCOc1ccc(N=C2NC(=O)C(CC(=O)O)S2)cc1,0,0.17773888,15642 -255439,CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccccc1,0,0.13467708,18908 -255446,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.23282364,12002 -255468,COCCCNC(=O)c1ccccc1Oc1ccccc1,0,0.22620662,12378 -255502,O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,1,0.25045028,11028 -255521,C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1,0,0.3411309,7325 -255523,Cc1ccc(NC(=O)CSC(N)=O)cc1Cl,0,0.1806906,15425 -255528,CC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.2939384,9060 -255543,CC1=C(C(=O)N2CCOCC2)C(c2cccs2)NC(=O)N1,0,0.09032847,21904 -255587,O=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2,0,0.2996798,8807 -255589,COc1ccc(Cl)cc1NC(=O)c1ccoc1C,0,0.3601322,6747 -255622,CSC1=N/C(=C\c2ccc(C)o2)C(=O)S1,0,0.5697238,2494 -255623,COc1ccc(OC)c(S(=O)(=O)NCC2CCCO2)c1,0,0.14698102,18012 -255631,Cc1oc2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,0,0.20031552,14028 -255637,CCOC(=O)c1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.2505493,11023 -255640,COC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.17969483,15498 -255650,CCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.3640616,6628 -255652,COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)cc1,0,0.6405396,1615 -255660,COc1ccc(C(=S)N(C)C)cc1OC,0,0.16000497,17025 -255664,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.26497066,10322 -255685,Cc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O,0,0.46439442,4182 -255692,O=C(Nc1nncs1)c1ccccc1Br,0,0.21792428,12912 -255710,CC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,0,0.20860513,13477 -255734,CC(C)(C)C(=O)NC(C(N)=O)=C(Cl)Cl,0,0.41896203,5175 -255749,COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC,0,0.19338326,14513 -255751,CCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1,0,0.27311215,9960 -255753,O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1ccco1,0,0.33160147,7639 -255759,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCCO,0,0.078469954,22480 -255772,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.1646377,16680 -255777,O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12,0,0.5337076,3023 -255780,CCCc1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.27912912,9683 -255781,Cc1ccc(-n2nnnc2SCCNS(=O)(=O)c2ccccc2)cc1C,0,0.2903156,9202 -255783,C=CCNC(=O)COc1ccc(Br)cc1Cl,0,0.26706758,10220 -255790,CC(=O)Oc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.13967256,18550 -255796,O=C1C=C(N(CCO)CCO)C2(CCCCC2)O1,0,0.14945048,17834 -255828,CCCOC(=O)c1ccc(OC(=O)c2ccco2)cc1,0,0.24658115,11224 -255831,CC(=O)/C(C(=N)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=C(\C)O,0,0.1810452,15401 -255835,COc1ccc(C(=O)NCCSc2ccccn2)cc1,0,0.1546457,17431 -255839,Cc1nc2scc(-c3ccccc3)c2c(=O)o1,0,0.584675,2292 -255852,O=C1CS/C(=C/C(=O)c2ccccc2)N1,0,0.4345496,4803 -255863,CCCCNC(=O)C1COc2ccccc2O1,0,0.18785782,14921 -255905,COc1cc(OC)c(CN2CCN(c3ccc(F)cc3)CC2)cc1Br,0,0.6278122,1755 -255912,O=C(O)CCn1c(SCc2ccccc2)nc2ccccc21,0,0.2489434,11110 -255915,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2848315,9424 -255930,O=C(Nc1cccc(O)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.2462867,11243 -255936,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1,0,0.13130817,19149 -255968,COc1cc2c(c(O)c1OC)C(=O)C(OC)CCC2,0,0.4979174,3591 -255994,CC(=O)N1CCN(C(C)=O)C1c1ccccc1,0,0.15582787,17349 -255997,Cc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)o1,0,0.13897535,18593 -255999,Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)cc1,0,0.45424467,4392 -256016,COC(=O)C1C(=O)C=C(N2CCOCC2)CC1(C)C,0,0.1437801,18262 -256019,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.12101336,19943 -256027,COCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.097060785,21508 -256030,Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccccc1,0,0.4977384,3593 -256082,Cc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.14073606,18474 -256083,C=CCNCc1cccn1-c1sc2c(c1C#N)CCCC2,0,0.49358875,3642 -256087,CC(C)(C)c1ccc(OCCN2CCCC2)cc1,0,0.30911946,8447 -256095,COc1ccc(CCNC(=O)c2cccnc2)cc1OC,0,0.16837488,16353 -256131,O=C(CNC(=O)c1ccco1)OCc1ccc(Cl)cc1,0,0.17371677,15933 -256147,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,0,0.25996983,10548 -256148,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1,0,0.4403069,4677 -256157,CC(OC(=O)C1CC=CCC1C(N)=O)C(Cl)=C(Cl)Cl,0,0.1899119,14758 -256169,CCOC(=O)C(C(=O)Nc1nccs1)C1CCCCC1,0,0.17082013,16173 -256189,COc1cc(C(=O)N2CCN=C2c2ccccc2)cc(OC)c1OC,0,0.5096135,3384 -256205,CC(=O)N(C(C)=O)c1ncc2c([nH]c3ccccc32)c1C#N,0,0.41944414,5168 -256209,COc1ccc(CN2CCOCC2)cc1Br,0,0.2226338,12607 -256221,COc1ccc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)cc1,0,0.48909664,3725 -256222,Cn1nnc(NC(=O)c2ccccc2F)n1,0,0.15604164,17325 -256235,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.23303115,11980 -256253,COC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)c(C(=O)OC)c1C,0,0.23658577,11781 -256254,CCOC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.18244553,15305 -256281,CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.42826918,4953 -256289,CCC(C)c1ccc(NC(=O)c2cccnc2)cc1,0,0.25642806,10732 -256300,N#CCCn1nnc(-c2ccccc2F)n1,0,0.13275404,19049 -256314,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCc2ccccc21,0,0.4368246,4751 -256315,O=C1CC(N(O)c2ccccc2)C(=O)N1Cc1ccccc1,0,0.21602045,13022 -256326,CN1CCN(c2ncnc3ccc(Br)cc23)CC1,0,0.46033522,4260 -256329,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.15480584,17425 -256345,COc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.11810988,20173 -256370,N#Cc1ccc(Oc2cccc(C(=O)O)c2)cc1C#N,0,0.30506554,8598 -256438,COc1cc(C(O)c2nc3ccccc3n2C)cc(OC)c1OC,0,0.6479785,1544 -256450,CC(C)(C)N(C=C(Cl)Cl)C(=O)NC1CCCCC1,0,0.46257463,4219 -256471,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCCSC)c1OC,0,0.23007113,12170 -256520,C=CCOC(=O)CCCC(=O)NC1CCCCC1,0,0.16510655,16640 -256531,C=C(C)C1CC=C(CN2CCC(C(=O)OCC)CC2)CC1,0,0.22114445,12699 -256567,CCc1cccc(OCCCCNCCOC)c1,0,0.23608409,11813 -256578,COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1,0,0.1663409,16531 -256584,COc1ccc2nc(C)c3c(c2c1)OC(C)C3,0,0.44468203,4590 -256637,CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,0,0.5266086,3139 -256643,COc1cc(NC(=O)C2CCCC2)c(OC)cc1Cl,0,0.27798614,9737 -256644,CCOCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.113840945,20455 -256650,CCOCC(O)CS(=O)(=O)c1ccccn1,0,0.4073238,5459 -256654,O=C1CCCc2c1[nH]c1c(Br)cccc21,0,0.53267914,3038 -256663,CCOC(=O)C1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1,0,0.13432029,18932 -256669,CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1C,0,0.07451818,22626 -256681,COc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.057126258,23061 -256688,CC(c1ccccc1)N1CNc2c(c(=O)n(C)c(=O)n2C)C1,0,0.18176806,15341 -256716,Oc1ccc(C=NCC2COc3ccccc3O2)cc1,0,0.48402488,3809 -256722,O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.2349003,11879 -256742,C=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O,0,0.1357694,18829 -256752,COc1ccc2c(c1)CC(C1(O)C(=O)N(C)c3ccccc31)C2=O,0,0.4588991,4296 -256756,COC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.12868546,19344 -256766,COc1cccc(NC(=O)C(C)Oc2ccccc2)c1,0,0.23018616,12160 -256769,CCOC(=O)CC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.27355245,9945 -256777,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1,0,0.13137968,19143 -256785,CSc1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.3410344,7328 -256797,Cc1c(/C=N/n2cnnc2)c2ccccc2n1C,0,0.3199885,8035 -256824,COc1ccc(C)cc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.145518,18125 -256827,CCCCOC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.10150711,21229 -256844,Cc1nn(-c2ccccc2)c(C)c1CCC(=O)O,0,0.12123547,19925 -256890,Cc1ccc(CCC(=O)Nc2nccs2)o1,0,0.20049432,14017 -256899,CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,0,0.6420467,1595 -256904,CC1=CCC(C(=O)O)C(C(=O)O)C1,0,0.14783336,17942 -256908,CC1(C)CC(CC(=O)O)(c2ccccc2)CCO1,0,0.17610125,15768 -256909,CC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.21470495,13086 -256966,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.208633,13471 -256981,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1,0,0.29173082,9135 -257014,CC(Cc1ccccc1)N/C=C1/CC(=O)NC1=O,0,0.3503645,7035 -257015,CCc1nc(N)nc2c1C(=O)CC(C)(C)C2,0,0.17504443,15838 -257017,O=C(O)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.13076943,19190 -257022,COc1ccc(OC(C)=O)c(C2c3cc(OC)c(OC)cc3CCN2C(C)=O)c1,0,0.3191638,8062 -257024,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.42998913,4903 -257026,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.34851098,7088 -257060,CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.14396565,18244 -257065,O=C(CC(C(=O)O)C1CCCO1)NCc1ccccc1,0,0.06707222,22828 -257073,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.46321526,4206 -257077,CC(C)OCC(O)CSc1ccccn1,0,0.27771732,9753 -257084,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1cccc(O)c1,0,0.74047506,814 -257101,CCN(CC)CCNC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.13417318,18947 -257117,O=C(NCCNC(=O)c1ccc(Br)o1)c1ccc(Br)o1,0,0.20830005,13501 -257143,CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.2300163,12174 -257155,COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1C,0,0.18902439,14829 -257158,O=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br,0,0.25207552,10956 -257160,CCCOc1ccc(C(=O)NCc2ccco2)cc1,0,0.21916895,12818 -257208,Cc1oc2cc(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O,0,0.36712065,6530 -257218,COc1ccccc1OCCCc1c(C)n[nH]c1C,0,0.24289457,11417 -257235,O=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1,0,0.3726527,6368 -257248,CCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.30926514,8441 -257257,COc1ccc2c(=O)cc(C(F)(F)C(F)(F)F)oc2c1,0,0.33305767,7593 -257286,COc1ccc(OC)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1,0,0.36771852,6513 -257311,CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.8691669,159 -257316,Cc1cccc(NC(=O)CCN2CCOCC2)c1,0,0.16626051,16538 -257322,COc1ccc(NC(=O)Cc2cccs2)c(OC)c1,0,0.13764803,18701 -257343,Cc1cc(C)c(S(=O)(=O)NCCCN2CCOCC2)cc1Br,0,0.17785698,15631 -257346,O=C1C(C=NCCCn2ccnc2)=C(O)c2ccccc21,0,0.3836866,6050 -257355,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.27857727,9713 -257358,Cc1ccc(O)c(NC(=O)CCC2CCCCC2)c1,0,0.1991554,14113 -257365,COc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O,0,0.2133655,13166 -257393,CCC(=O)Nc1cccc(Br)c1,0,0.21091253,13314 -257395,CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCCC1,0,0.28642544,9355 -257406,O=C(COc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1,0,0.12963094,19272 -257417,COc1cc(NC(=O)C(F)(F)F)cc(OC)c1,0,0.22169374,12663 -257418,Cc1cc2ncn(C(=O)c3c(-c4ccccc4)noc3C)c2cc1C,0,0.5945749,2174 -257423,NC(=O)NC(c1ccccc1)c1ccccc1F,0,0.19007485,14740 -257448,CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C,0,0.47073317,4054 -257472,Oc1ccccc1OCc1nc2ccccc2s1,0,0.5965729,2152 -257474,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1,0,0.16397144,16728 -257478,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.42891136,4934 -257495,CCCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.22541511,12435 -257510,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCN1CCOCC1,0,0.23395778,11934 -257521,CCOCC(O)CSCc1ccc(Cl)cc1,0,0.33184823,7632 -257555,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCO2,0,0.23741879,11730 -257604,COC(=O)CCCCCc1ccc(C(C)=O)s1,0,0.33331504,7582 -257615,CCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.27282196,9966 -257616,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)c(OC)c1OC,0,0.18068147,15426 -257627,Cc1cc(C)c(NC(=O)C(C)(C)C)c(Cl)c1,0,0.37789765,6224 -257647,CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C,0,0.2335602,11955 -257650,CCCC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.25294858,10903 -257651,c1ccc2c(c1)ncc1cccn12,0,0.32062486,8013 -257655,CC(C)(CNC(=O)c1cccs1)CNC(=O)c1cccs1,0,0.24502829,11313 -257666,CC(C)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.4802145,3873 -257681,COCCNC(=O)Cn1nc(C(F)(F)F)c(Br)c1C,0,0.093081206,21752 -257688,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.55403036,2697 -257695,COc1cccc(OCCCCSc2ncccn2)c1,0,0.1985238,14148 -257708,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1c[nH]c2ccccc12,0,0.2977181,8895 -257712,CCCC12CN3CC(CCC)(CN(C1)C3C(O)C(O)C(O)CO)C2=O,0,0.13829763,18653 -257715,COC(=O)c1c(C(=O)OC)c2n(c1C)CCC2,0,0.17752111,15659 -257739,CC(C)CCNc1cc(=O)n(C)c(=O)n1C,0,0.18357256,15227 -257771,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.44035834,4675 -257773,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,0,0.69143176,1183 -257777,Cc1cccc(N2C(=O)C3C4C=CC(C4)C3(C)C2=O)c1,0,0.3133053,8260 -257801,COc1ccc(CC(C)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.3988453,5689 -257805,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1Cl,0,0.066246934,22845 -257813,COc1ccc(C(=O)/C=C/N2CCCCC2)cc1OC,0,0.5473728,2809 -257821,O=C1c2ccccc2NC(c2ccccc2)N1c1ccc(O)cc1,0,0.65245426,1501 -257826,COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.5391749,2941 -257834,Fc1ccccc1CSc1nc2ncccc2[nH]1,0,0.2836862,9480 -257854,COc1ccc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1OC,0,0.45568338,4368 -257864,Cc1cccc(-c2nc3ccccc3c3nncn23)c1,0,0.50799274,3415 -257876,COc1ccc(OC)c2c(C)cc(N3CCCN(C)CC3)nc12,0,0.57023627,2481 -257907,CC(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.23425542,11917 -257908,Cc1cc(C)nc(NC(=O)c2cccc(Cl)c2)n1,0,0.25735635,10678 -257913,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(C)(=O)=O)cc1,0,0.14312072,18317 -257936,COc1cccc(N(CC(=O)Nc2cccc(F)c2)S(C)(=O)=O)c1,0,0.13188641,19110 -257963,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc2c(c1)OCO2,0,0.19097225,14681 -257981,Cc1c(N=Cc2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.3961574,5753 -257990,CC(=O)NCN1CCN(CNC(C)=O)CC1,0,0.15127665,17700 -257997,C=CCN1C(=O)NC2(CCCCC2)C1=O,0,0.13920406,18577 -258019,Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.3084347,8473 -258027,Cc1ccc(C)c(OCCOCCN2CCOCC2)c1,0,0.2638346,10377 -258036,CSc1nc2ccccc2n1CC(=O)Nc1ccccc1,0,0.2321358,12037 -258073,CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1,0,0.16183212,16887 -258082,COCC(=O)NCc1ccc2c(c1)OCO2,0,0.10735357,20892 -258093,Cc1[nH]c2ccc(S(N)(=O)=O)cc2c1C,0,0.3681391,6503 -258096,COc1ccc(Cc2nc(-c3ccc(Br)cc3)no2)cc1,0,0.5278621,3120 -258111,c1nnc2c3c4c(sc3ncn12)CCC4,0,0.30472046,8610 -258125,Cc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.2776456,9757 -258126,Cc1ccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)cc1C,0,0.110656776,20670 -258177,CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.49794024,3590 -258187,Cc1ccc2nc(-c3ccccc3)cc(C(=O)O)c2c1,0,0.36166918,6701 -258195,Cc1cc(OCC(=O)C(C)(C)C)c2c(C)c(C)c(=O)oc2c1,0,0.3800378,6160 -258202,Cn1cnc2nc3n(c2c1=O)CCC3,0,0.23405722,11927 -258212,O=C(O)C1CC(=O)N(CCOc2ccccc2)C1,0,0.12002234,20015 -258225,COc1ccccc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1,0,0.24292964,11413 -258236,CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC)cc1,0,0.15917258,17092 -258239,CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl,0,0.23614253,11812 -258242,CCOC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.1539555,17487 -258250,O=C(NCCCN1CCOCC1)c1ccc(Br)cc1,0,0.17196892,16081 -258263,CCOC(=O)CSc1nccc(N(C)C)c1C#N,0,0.265633,10288 -258265,CCCc1n[nH]c2c1C(=O)C(C(=O)OC)C(C)(C)C2,0,0.12184632,19871 -258315,CC(=O)N=c1cccc(NC(C)=O)n1O,0,0.13325171,19019 -258316,CC1(C)CNC(=O)CC(C)(C)N1O,0,0.11532993,20362 -258324,CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OCC,0,0.2949013,9025 -258335,CSc1cccc(NC(=O)c2ccco2)c1,0,0.14550146,18129 -258336,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,0,0.48274484,3826 -258338,CCOC(=O)Nc1sc(NS(=O)(=O)c2ccccc2)nc1C,0,0.3558478,6874 -258404,O=C(O)c1ccc(CSCc2ccco2)cc1,0,0.12276506,19795 -258407,CCOc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1,0,0.41343498,5295 -258417,Cc1ccc2ccc(S(=O)(=O)n3nc(C)cc3C)cc2c1,0,0.37120605,6418 -258426,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1ccncc1,0,0.1509118,17732 -258434,CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1,0,0.3919051,5850 -258477,COc1ccc(C2(C(N)=O)CCCCC2)cc1OC,0,0.21448658,13102 -258489,Cc1ccc(OCCNC(=O)c2ccco2)cc1C,0,0.20534517,13706 -258494,CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,0,0.38213906,6095 -258508,COc1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc(OC)c1OC,0,0.19056861,14706 -258509,Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O,0,0.4514392,4454 -258526,CCOC(=O)Cc1csc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.20898396,13447 -258562,CCOC(=O)CCC(=O)Nc1ccccc1C(N)=O,0,0.11938042,20070 -258573,CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.21357316,13153 -258594,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1,0,0.19967933,14078 -258605,O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CCCC1,0,0.31819177,8106 -258606,O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3,0,0.428988,4930 -258701,CCCCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.10833046,20827 -258718,COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F,0,0.45332158,4412 -258723,COc1ccccc1N1CCN(Cc2ccc(OC)c3ccccc23)CC1,0,0.7958047,458 -258728,COc1ccc(CCNC(=O)c2ccco2)cc1,0,0.19099551,14678 -258745,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1,0,0.2753922,9851 -258757,COc1c(Br)cc2c(C)c(C(=O)N3CCOCC3)oc2c1Br,0,0.5790678,2369 -258759,CC/C(=N\O)C(C)(C)/[N+]([O-])=C/c1ccc(Br)cc1,0,0.30249092,8681 -258762,COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.57120633,2468 -258766,CC(C)(C)SCCNC(=O)COc1ccccc1,0,0.12791508,19396 -258786,CC(Oc1ccccc1)C(=O)N1CCCc2ccccc21,0,0.3761694,6268 -258801,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,0,0.12138898,19913 -258804,COCCNC(=O)COc1ccc(C)c(C)c1,0,0.10398634,21078 -258809,COCCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.11830117,20157 -258818,COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12,0,0.55328196,2712 -258825,O=C(NC1=NCCS1)c1cc2ccccc2o1,0,0.22580522,12412 -258842,CCC1(C)CC(CC(=O)O)(c2ccccc2OC)CCO1,0,0.17035016,16206 -258864,COc1ccccc1C1NC(=O)CS1,0,0.19852673,14147 -258879,COc1ccc(C)cc1N(CC(N)=O)S(=O)(=O)c1ccc(C)cc1,0,0.17524914,15829 -258881,O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1,0,0.46650693,4141 -258893,CCN(CC)CCCNS(=O)(=O)c1ccc(OC)cc1,0,0.20608668,13658 -258894,COc1ccc(OCC(=O)Nc2ccccc2OC)cc1,0,0.24550016,11290 -258921,CCCC(=O)c1c(C)c2ccccc2n1C,0,0.34562662,7187 -258922,CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1,1,0.91845995,47 -258941,C=COCCn1c(-c2nonc2N)nc2ccccc21,0,0.4322737,4855 -258942,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1OC,0,0.16331896,16772 -258943,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1C,0,0.51077014,3371 -258944,Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1,0,0.14149755,18429 -258945,COc1cc(NC(=O)C2CC2)c(C(=O)O)cc1OC,0,0.09025462,21909 -258954,Fc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.3808374,6135 -258974,CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC,0,0.37150696,6405 -258983,CCCCOCP(=O)(CCCC)COCCCC,0,0.12073663,19970 -259004,CCOc1ccc(C(=O)NCc2ccccn2)cc1,0,0.14446363,18211 -259005,COC(=O)CSC1=NS(=O)(=O)c2ccccc21,1,0.20291513,13848 -259021,O=C(O)CCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.14831448,17912 -259027,Cc1sc2ncnc(SCC(=O)c3cccs3)c2c1C,0,0.53021795,3085 -259110,CN=C(C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.18041708,15439 -259141,CCC(Sc1nc(C)cc(C)n1)C(=O)O,0,0.15718248,17243 -259151,Cc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1,0,0.5711518,2470 -259154,O=C1NC(c2cccs2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1,0,0.25461572,10820 -259155,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)no1,0,0.30971518,8426 -259172,Cc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1,0,0.14572173,18111 -259183,O=C(COc1ccc(Cl)cc1Cl)NCc1ccncc1,0,0.18118769,15388 -259193,CCCC(C)C(=O)Nc1cccc(NC(C)=O)c1,0,0.13731304,18721 -259211,CCN(CC)C(=O)C1CCCN(Cc2ccc(N(C)C)cc2)C1,0,0.15115912,17711 -259231,S=c1[nH]nc(COc2ccccc2)n1C1CCCCC1,0,0.28401628,9466 -259238,CC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1,0,0.100939125,21273 -259242,Cc1ccc(C(=O)COC(=O)c2ccc(Br)o2)cc1C,0,0.24416131,11349 -259246,COc1ccc(OC(C)C(=O)Nc2cccc(OC)c2)cc1,0,0.28853577,9275 -259247,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(Cl)c1,0,0.3656187,6578 -259269,O=P(O)(COc1ccccc1)COc1ccccc1,0,0.34602973,7177 -259276,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1CO,0,0.30161917,8716 -259304,Cc1cc(N=CC2=C(O)CCCC2=O)no1,0,0.4045955,5528 -259324,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.22295512,12589 -259328,COc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.44549572,4581 -259350,CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccccc1,0,0.22613528,12382 -259379,CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.19845194,14154 -259410,COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.6382576,1633 -259419,COC1=CC(=O)OC12CCCCC2,0,0.20355332,13810 -259423,COC(=O)/C=C(\C)NC(=O)c1ccccc1Cl,0,0.30291647,8669 -259429,CCCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.09726206,21490 -259452,Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1,0,0.707338,1046 -259471,Cn1c(O)c(C=Nc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.29196465,9126 -259548,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.43612164,4765 -259557,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl,0,0.47881,3907 -259581,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.36801824,6504 -259587,CCN(CC)CCOc1cccc(C(C)C)c1,0,0.31380478,8246 -259595,CCn1c(C(O)c2ccccc2)nc2ccccc21,0,0.38567448,5997 -259610,O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1,0,0.39889756,5686 -259618,O=C(O)c1ccccc1C(=O)c1ccc(F)c(F)c1,0,0.076465935,22555 -259642,CSC(=NS(=O)(=O)c1ccc(C)cc1)SC,0,0.24308802,11404 -259644,O=C(COC(=O)c1ccccn1)c1ccc(Br)cc1,0,0.1962956,14299 -259663,COc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.100324064,21313 -259669,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccccc3)c(C)s2)c1C,0,0.75369114,718 -259677,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cccnc1,0,0.22698809,12335 -259685,COc1ccc(C(=O)/C(C)=N/O)cc1OC,0,0.23650268,11787 -259705,COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.25197124,10959 -259723,C=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.12787181,19399 -259725,CCCC(=O)NCCSC,0,0.103798606,21086 -259740,COc1ccc(OCCNS(=O)(=O)c2ccccc2)cc1,0,0.27420852,9911 -259746,CCOC(=O)N1CCC(Nc2cccc(SC)c2)CC1,0,0.15176317,17665 -259754,COc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.3400358,7360 -259761,CCCCn1cnc2sc3c(c2c1=N)CCCC3,0,0.35087508,7019 -259780,CCOC(=O)C1=C(O)CSC1=Nc1ccc(Cl)cc1,0,0.5165005,3283 -259788,Oc1ccc(Br)cc1CN1CCCCCCC1,0,0.38760823,5948 -259832,CCSC(C)CC1CC(=O)CC(=O)C1,0,0.23739831,11734 -259864,O=C(CC12CC3CC(CC(C3)C1)C2)NCO,0,0.23873426,11658 -259884,COc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1,0,0.5798293,2358 -259903,COc1ccc(/C(C)=N\n2cnnc2)cc1,0,0.18565904,15084 -259913,Cc1cc(OCCN2CCCC2)ccc1C(C)C,0,0.26015323,10541 -259930,CCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.22902943,12224 -259931,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OC,0,0.24249762,11438 -259935,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.14480877,18188 -259958,O=C(Nc1ccccc1C(=O)O)c1ncn[nH]1,0,0.07713314,22534 -259960,CN(C(=O)OCc1ccccc1)C(CC(N)=O)C(=O)O,0,0.16268599,16831 -259962,CCOc1ccc(NC(=O)CCC(=O)OC)cc1,0,0.16039732,16997 -259978,CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1,0,0.6330724,1689 -259993,CCN1CCN(Cc2ccc(C)cc2)CC1,0,0.28995988,9215 -260003,CC(=O)N1C(=O)C2(Nc3ccccc3N2)c2ccccc21,0,0.3333709,7579 -260013,Cc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.20351177,13814 -260051,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCOCC2)cc1C,0,0.08986053,21929 -260056,Cc1cc(NC(=O)c2cc3ccccc3o2)no1,0,0.27515042,9858 -260063,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ccccc4c3)C2)cc1,0,0.8415507,265 -260084,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.19458646,14426 -260085,COc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.17133902,16139 -260092,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(C(C)=O)cc1)C2,0,0.20257589,13876 -260112,Cc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccccc3)n2C)o1,0,0.24491617,11317 -260114,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.505498,3448 -260116,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C,0,0.20711873,13595 -260138,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C,0,0.493226,3649 -260150,COc1ccc(COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1F,0,0.4834936,3814 -260158,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(Cl)c1)C2,0,0.22662151,12353 -260160,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C,0,0.6196527,1870 -260164,COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1,0,0.8464626,237 -260165,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1,0,0.26241276,10436 -260177,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C,0,0.3143291,8237 -260179,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1,0,0.68921626,1200 -260204,Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3C3CCCC3)c(=O)n2c1,0,0.6975216,1121 -260205,CC1Cc2cc(-c3csc(NC(=O)CCl)n3)ccc2N1C(=O)C1CC1,0,0.87433875,144 -260208,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.3416367,7306 -260212,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.29954538,8814 -260232,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.16730316,16456 -260254,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.47055456,4059 -260259,O=C1c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)c21,0,0.66635364,1389 -260271,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.3735112,6344 -260300,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc2ccccc2c1,0,0.40967506,5388 -260310,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2,0,0.20901704,13443 -260316,CNC(=O)[C@@H]1CCC(=O)N1,0,0.08927462,21968 -260321,CC(=O)N1c2ccccc2C2CCCC[C@@H]21,0,0.23413995,11921 -260341,C=C(NC(C)=O)c1c(F)cccc1F,0,0.119161904,20087 -260376,O=C1CC(c2ccccc2)NN1,0,0.16311637,16789 -260385,C=CC[C@]12CCc3ccccc3C1N(c1ccc(C(=O)OCC)cc1)C2=O,0,0.3543442,6917 -260408,C=C(C)C[C@]1(C(=O)OCC)C(=O)Oc2ccc3ccccc3c2N1C,0,0.22403766,12515 -260435,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1,0,0.10165296,21216 -260436,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.17030326,16208 -260447,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.33116177,7653 -260462,C[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.18703537,14976 -260471,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.12938054,19292 -260482,CN(C(=O)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1)C1CC1,0,0.08501676,22194 -260515,O=C(O[C@@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3)c1ccccc1Br,0,0.35440135,6915 -260530,COC(=O)[C@H](CC(C)C)NS(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.29516348,9009 -260542,Cc1cc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)ccc1[N+](=O)[O-],0,0.39905855,5682 -260572,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,1,0.8499164,220 -260580,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1,0,0.49363396,3641 -260584,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.6890858,1202 -260613,O=C1CC[C@@H]2CC3(C[C@@H]4CCN1[C@H]24)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1,0,0.3784884,6202 -260614,CC(C)(C)CC(C)(C)N=C1Nc2ccccc2NC12C[C@H]1CCC(=O)N3CC[C@@H](C2)[C@@H]13,0,0.46897513,4084 -260619,C[C@H]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.51884145,3256 -260633,CC(=O)Nc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1,0,0.15329523,17540 -260634,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1,0,0.14157303,18424 -260648,CCOc1cccc(N)c1,0,0.24306013,11406 -260653,C=C(COC(=O)CCC(=O)O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.15426819,17461 -260663,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,1,0.7566806,693 -260669,c1ccc(-c2ccccn2)nc1,0,0.243769,11373 -260670,S=C1NCCN1,0,0.18748397,14941 -260685,O=S(=O)(O)C1CCNCC1,0,0.16833173,16360 -260690,O=C(O)CP(=O)(O)O,0,0.12207622,19856 -260696,O=C(CN1CCCCCC1)NCCc1ccc(F)cc1,0,0.12214016,19848 -260706,COc1cccc(N=C2SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1,0,0.17565621,15804 -260763,CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1,0,0.16947666,16266 -260773,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1,0,0.525433,3150 -260825,O=C(c1c(Cl)cccc1Cl)N1CCCCCC1,0,0.2870103,9333 -260840,CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21,0,0.26239204,10437 -260851,O=C(CCn1c(=O)oc2ccccc21)Nc1ccccc1,0,0.1726632,16027 -260865,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2csnn2)o1,0,0.28182402,9547 -260872,Cc1cccc(C)c1OCC(O)CN,0,0.22845231,12252 -260875,COc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl,0,0.18953083,14791 -260897,O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1,0,0.5063396,3437 -260933,Nc1sccc1C(=O)c1ccccc1,0,0.29810813,8881 -260935,COc1cc(NC(=O)c2cccs2)cc(OC)c1,0,0.24739587,11189 -260960,FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12,0,0.1071156,20909 -260965,Cc1nonc1NC(=O)CSc1ccc(-c2ccccc2)nn1,0,0.25668886,10718 -260966,CN(CC(=O)NCC1CCCO1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.115246534,20372 -260969,CCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.11998686,20018 -261031,N#Cc1cccc2cnccc12,0,0.25620538,10747 -261049,CCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1,0,0.23307557,11974 -261059,CCn1c(CNc2ccccc2Cl)nnc1SCCN1CCCCC1,0,0.23279808,12003 -261063,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.113740064,20463 -261072,Cc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.21736625,12945 -261081,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1,0,0.57932854,2364 -261144,COc1cccc(NC(=O)CCN2CCN(C)CC2)c1,0,0.16311824,16788 -261187,COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1,0,0.37566984,6286 -261195,N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1C#N,0,0.50342524,3486 -261196,COc1ccccc1-c1nnc(SCC(=O)O)n1C,0,0.10528809,21004 -261229,COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2F)c1,0,0.25634885,10737 -261243,CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.15458935,17434 -261252,OC(COc1ccc2ccccc2c1Cl)CN1CCOCC1,0,0.2947884,9030 -261309,Cc1ccc(C)n1-c1ccncc1,0,0.17779717,15635 -261310,Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1ccco1,0,0.30705532,8508 -261324,Cc1cc2c(c(=O)o1)C(C(C)C)C(C#N)=C(N)O2,0,0.55423254,2691 -261339,CCOC(=O)Cn1nnc(-c2ccc(OCC(C)C)cc2)n1,0,0.21712482,12961 -261350,Cc1csc(SCC(=O)O)n1,0,0.12181395,19877 -261352,CC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.435059,4790 -261353,COc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1,0,0.13056973,19213 -261361,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.16287324,16815 -261362,CCN(CC)C(=O)N1CCC(NC(=O)c2ccccc2)CC1,0,0.043132205,23223 -261366,COc1cc(OC)cc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)c1,0,0.35869586,6804 -261385,CC1CCCCN1C(=O)Nc1cccc(Cl)c1,0,0.23846827,11678 -261413,COc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.28525084,9414 -261420,CCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc32)c1,0,0.16421857,16708 -261422,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(F)c2)cc1,0,0.17718981,15678 -261433,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.15000865,17789 -261457,COc1ccccc1OCCCn1c(=O)sc2ccccc21,0,0.48223168,3835 -261486,CCCn1nnnc1SCC(=O)NCc1ccc(OC)cc1,0,0.13517211,18872 -261505,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCC2)c2ccccc2)cc1,0,0.25472665,10816 -261537,CCc1ccccc1NC(=O)CN1CCC(NC(=O)COC)CC1,0,0.098354325,21429 -261545,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,0,0.08567937,22151 -261546,CCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,0,0.111393146,20622 -261563,CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1,0,0.2077703,13552 -261567,COc1ccc2c(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)c[nH]c2c1,0,0.18019123,15459 -261594,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1,0,0.24947521,11081 -261609,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.0953659,21613 -261636,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC,0,0.051603187,23131 -261642,CCCCC(=O)Nc1ccc(NC(=O)C2CC2)nc1,0,0.123309225,19748 -261659,COc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC,0,0.10270649,21138 -261672,CCC(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.09382342,21710 -261675,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.12501174,19614 -261683,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C)s1,0,0.14962134,17819 -261685,CCn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.1579732,17185 -261730,CCC(OC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.14854576,17896 -261748,Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O,0,0.21446034,13105 -261763,O=C(/C=N/O)Nc1cccnc1,0,0.252527,10931 -261771,COc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC,0,0.14140911,18433 -261781,CC(=O)N1C(=O)N(C)C2C1N(C(C)=O)C(=O)N2C,0,0.13555785,18846 -261786,COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)c1,0,0.70114535,1092 -261800,CC(=NCc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.6473845,1549 -261836,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(O)cc1,0,0.21266845,13208 -261856,CCOc1ccc(C(=O)C2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.09179698,21822 -261870,COc1cc(C2N3CC4(C)CN2CC(C)(C3)C4)ccc1O,0,0.22572264,12418 -261875,O=C(O)C(c1ccccc1)N1CCCC1,0,0.21110253,13301 -261892,CCOC(=O)c1ccc(Oc2nc(NC)nc(OC)n2)cc1,0,0.38450834,6035 -261900,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)CC)n2)cc1,0,0.22162394,12672 -261929,O=C(CCCOc1ccc(Cl)cc1Cl)NCCCO,0,0.19697091,14254 -261932,Cc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.1859716,15064 -261933,O=C(O)CN1C(=O)CC(Cc2ccc(Cl)cc2)C1=O,0,0.15090136,17733 -261936,Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)c(C)c1,0,0.13899247,18591 -261958,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.14809176,17926 -261988,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C,0,0.12898989,19320 -261998,CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O,0,0.1478319,17944 -262036,COCCN(C(=O)Cc1cccs1)c1nnc(-c2ccncc2)s1,0,0.18850927,14862 -262042,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1Cl,0,0.63883686,1630 -262048,CC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16965546,16253 -262053,COCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2)CC1,0,0.19629289,14302 -262056,Cc1ccc(-c2ccc(C(=O)O)[nH]2)cc1,0,0.17340104,15962 -262060,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.15937163,17076 -262084,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3)o2)n1,0,0.37162626,6401 -262108,CCOC(=O)CSc1nnc(C)n1N,0,0.10446086,21043 -262124,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(N(C)C)cc1,0,0.33825406,7416 -262134,CC(C)Oc1ccc(CC2CC(=O)NC2=O)cc1,0,0.25579932,10771 -262158,Cn1cnnc1SCc1ccc(C(=O)O)cc1,0,0.09477461,21654 -262166,COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC,0,0.11057393,20674 -262174,CCc1ccc(NC(=O)c2cccnc2)cc1,0,0.24436744,11341 -262232,COc1cccc(C(=O)N2CCN(Cc3ccco3)CC2)c1OC,0,0.16461426,16683 -262237,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.26632792,10260 -262257,Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.5347403,3005 -262284,CC(=O)OCn1nnc2ccccc2c1=O,0,0.09918021,21383 -262292,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.21481356,13077 -262335,CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.103957266,21080 -262341,CCCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1448435,18184 -262360,COc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1,0,0.286442,9354 -262371,O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.75682354,691 -262418,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccc(F)cc1,0,0.37192923,6393 -262424,O=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1ccco1,0,0.53199345,3051 -262473,O=C(OC(C(=O)NCc1cccs1)c1ccccc1Cl)c1ccco1,0,0.23625705,11805 -262499,Cc1ccc(S(=O)(=O)N2CCCC2)cc1S(=O)(=O)N1CCCC1,0,0.20042787,14022 -262544,O=C1CCCc2c1[nH]c1ccccc21,0,0.3234447,7895 -262557,O=S(=O)(Nn1cnnc1)c1ccccc1Cl,0,0.15607345,17323 -262558,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.45423993,4393 -262576,Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.16402258,16726 -262577,COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23948397,11609 -262602,O=C(CC1Nc2ccccc2NC1=O)NC1CCCCC1,0,0.15436934,17453 -262616,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC)c1,0,0.12651914,19501 -262620,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)=O)cc1,0,0.29469985,9031 -262629,O=C(CCCCCC(=O)N(CCO)CCO)N(CCO)CCO,0,0.14531735,18151 -262656,CCCCn1c(SCC(=O)OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.12628731,19515 -262671,COC(=O)CCC(=O)Nc1cccc(Cl)c1,0,0.16728613,16459 -262682,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)o2)cc1,0,0.25600684,10761 -262689,Cc1cc(C)cc(C(=O)NCc2ccncc2)c1,0,0.14495851,18176 -262696,C=CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.21563612,13044 -262748,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.41435915,5276 -262758,CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.15335196,17532 -262766,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.13767873,18697 -262768,O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1,0,0.13515767,18873 -262794,Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)cc1,0,0.3482917,7099 -262795,Clc1ccc(NCc2nncn2-c2ccccc2)cc1,0,0.37819454,6212 -262800,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.19377597,14489 -262807,COc1ccc(NC(=O)C2CCCN(C(=O)NC3CCCCC3)C2)cc1OC,0,0.10720142,20899 -262824,CCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC,0,0.117322214,20232 -262832,CCOC(=O)C1(C)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.096101716,21578 -262846,CCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.16758095,16427 -262876,CCOC(=O)CNC(=O)CSc1nc(N)cc(N)n1,0,0.13060944,19209 -262892,CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14871737,17882 -262893,CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O,0,0.15559278,17365 -262928,COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1,0,0.4540027,4398 -262934,CCn1c(SCC(N)=O)nnc1-c1ccc(OC)c(OC)c1,0,0.10414361,21068 -262935,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.18195446,15335 -262947,CCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.17223862,16053 -262987,Cc1ccc2nc(C3CCN(C(=O)c4ccco4)CC3)[nH]c2c1,0,0.26106894,10501 -263005,Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1825095,15300 -263009,COc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,0,0.20387226,13788 -263046,c1cc2nncn2nc1N1CCCC1,0,0.18001784,15476 -263071,CCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O,0,0.22285815,12596 -263077,O=C(Cn1c(NCCCO)nc2ccccc21)c1ccco1,1,0.24978052,11063 -263087,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.20290227,13849 -263124,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.34256873,7286 -263144,Cc1ccc2nc(C3CCN(C(=O)NCc4ccccc4)CC3)[nH]c2c1,0,0.357407,6831 -263149,COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3C)C2)n1,0,0.3903696,5882 -263153,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)c(OC)c1,0,0.18008833,15465 -263165,CCN(CC)CCCN(C(C)=O)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.37096992,6423 -263171,COCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,0,0.48232666,3834 -263188,CCOc1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.21170737,13267 -263197,O=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1OC(CO)C(O)C1O,0,0.23199134,12046 -263200,c1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1,0,0.1348276,18898 -263218,CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C,0,0.24819712,11146 -263239,CCOc1cc(OCC)cc(C(=O)Nc2cccnc2)c1,0,0.28940177,9247 -263279,Cc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)c(C)c1,0,0.30563423,8571 -263280,O=S(=O)(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18142729,15360 -263283,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.23271115,12007 -263288,CCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.17804505,15622 -263301,CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C,0,0.32524738,7823 -263309,COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnnn1,0,0.32470635,7841 -263316,COc1ccc(CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)C2CCCC2)c(OC)c1,0,0.20987475,13379 -263318,CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.20354456,13811 -263341,CC1CCc2c(nc3ncnn3c2N2CC(C)OC(C)C2)C1,0,0.38513258,6013 -263351,COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.24159746,11481 -263353,Cc1c(Cl)cccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.1918714,14608 -263360,CCC(C)NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O,0,0.08861803,21999 -263409,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16844897,16346 -263430,Nc1nsnc1C(=O)NCCO,0,0.18977518,14764 -263454,CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1OCC,0,0.21599545,13024 -263512,CCOc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1OCC,0,0.48390487,3811 -263523,Cn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.18686979,14991 -263533,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NCC4CCCO4)nc32)c1,0,0.14309902,18319 -263585,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)nc1C,1,0.53432786,3014 -263606,CCCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.25643855,10730 -263611,CCn1nnnc1SCC(=O)Nc1cccc(NC(C)=O)c1,0,0.117973916,20182 -263637,CN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1,0,0.33684903,7460 -263650,CCN1CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.18310942,15262 -263663,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2,0,0.15438767,17451 -263689,CC(c1ccccc1)n1cc(C(=O)NCc2ccccn2)nn1,0,0.10712438,20907 -263695,Nc1n[nH]c(-c2ccc(Br)cc2)c1Cl,0,0.4973771,3599 -263704,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccc(OC)cc2)C1,0,0.33591387,7489 -263727,CCN(CCO)Cc1cn[nH]c1-c1ccc(C)c(C)c1,0,0.4589649,4293 -263771,COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.49840555,3575 -263782,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.29514462,9010 -263795,CCc1ccc2[nH]cc(C(=O)N3CCCCCC3)c(=O)c2c1,0,0.18354134,15231 -263825,CN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1,0,0.1863355,15038 -263872,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2cccs2)n1C,0,0.20468123,13745 -263895,CCN(CC)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1,0,0.07616792,22562 -263932,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.091428064,21844 -263935,Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2,0,0.51467866,3310 -263976,Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1,1,0.85061175,216 -263979,O=C(/C=N/O)NCc1cccnc1,1,0.18715928,14956 -264017,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20598975,13667 -264029,Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1,0,0.15298037,17573 -264054,COCC(=O)Nc1nnc(-c2cccs2)s1,0,0.10194355,21189 -264057,COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1,1,0.72177297,953 -264062,Cc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1,0,0.36201373,6695 -264063,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,0,0.09704647,21509 -264091,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c12,0,0.1640506,16725 -264126,CCOc1ccccc1C(=O)NCc1ccco1,0,0.22488466,12471 -264158,CC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21,0,0.42866567,4941 -264161,Cc1ccc2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.51682997,3280 -264183,O=C(O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.15538833,17391 -264211,CN1CCN(CCC(=O)Nc2cccc(F)c2)CC1,0,0.16672058,16505 -264214,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCCC2,0,0.11825504,20158 -264232,O=c1[nH]c2cc(Cl)ccc2n1-c1ccccc1,0,0.44181156,4642 -264260,CC1(C)CC(NC(=O)C2CCCCC2C(=O)O)CC(C)(C)N1,0,0.124586314,19647 -264300,OCCN1C2CCC1CC(O)(c1ccc(F)cc1)C2,0,0.29550248,8991 -264325,CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1,0,0.21100548,13305 -264327,CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2623327,10442 -264330,COC(=O)CCC(=O)c1oc2ccccc2c1N,0,0.24027744,11561 -264333,Cn1nccc1C(=O)Nc1cccnc1,0,0.1543424,17457 -264334,CCN=C1SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC,0,0.1611431,16939 -264337,O=C(NCCCN1CCOCC1)c1c(O)c2ccccc2[nH]c1=O,0,0.20360687,13805 -264345,COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.50390565,3475 -264352,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.25249773,10936 -264359,CCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1,0,0.13160212,19126 -264382,CC(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.16755287,16432 -264394,COCCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1,0,0.22984001,12184 -264405,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.20278172,13859 -264412,COc1ccc2c(c1)c1nnc(SC)nc1n2C,0,0.42810762,4957 -264425,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCC1C,0,0.13661866,18760 -264434,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.22646579,12364 -264440,CCOC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)cc1OC,0,0.28915104,9257 -264449,Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.30711812,8504 -264472,CCOc1ccccc1C1C(C(=O)OC)=CN(C)C=C1C(=O)OC,1,0.6190666,1886 -264491,CCN(CC)CCCNC1CCS(=O)(=O)C1,0,0.14017287,18525 -264522,Cc1cc(Cl)ccc1OCC(=O)NCCCN1CCOCC1,0,0.23022832,12157 -264523,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1,0,0.21067525,13325 -264531,O=C(O)CCn1nnc(-c2cccs2)n1,0,0.1019128,21192 -264533,CC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.16743046,16442 -264572,O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.200729,14000 -264591,CC(C)CNC(=O)C1CC(=O)OC12CCCCC2,0,0.109434545,20755 -264615,CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn23)C1,0,0.399667,5665 -264638,C=CCOc1ccc(C2N3CC4(CC)CN2CC(CC)(C3)C4=O)cc1,0,0.22509272,12458 -264651,Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.16777228,16405 -264653,COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)c1,0,0.3164682,8169 -264655,CCC1CCC2(CC1)NC(CO)(CO)CO2,0,0.22401397,12516 -264661,CC(=O)c1ccc(OC(C)C)c(CN2CCCCC2)c1,0,0.22332494,12569 -264682,Cc1nccn1CC(=O)O,0,0.101190515,21259 -264689,COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21,0,0.6878838,1216 -264694,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1,0,0.26274508,10428 -264702,COc1ccc(OC)c(Nc2cc(-c3ccccc3)nc(N)n2)c1,1,0.7593252,676 -264715,CCCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2,0,0.27640218,9814 -264717,COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.61009324,1987 -264733,CN(C(=O)C1CCCO1)c1nnc(-c2cnccn2)s1,0,0.1719555,16083 -264802,O=C(NCC1CCCO1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.15479438,17426 -264812,CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCCC1,0,0.2691919,10116 -264838,CS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.09540212,21608 -264877,Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.20994869,13371 -264880,Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2ccccc12,0,0.11621054,20313 -264884,COc1cc(C(=O)Nc2cc(Cl)ccc2C)c(-n2cnnn2)cc1OC,0,0.55415404,2692 -264909,COc1ccc2c(c1)N1CCN=C1N2C,0,0.2582377,10631 -264927,COc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1,0,0.58472794,2290 -264939,Cc1ccc(NC(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1,0,0.11447894,20417 -264942,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.14818352,17921 -264944,Cn1c(Cl)cnc1C(O)c1ccccc1,0,0.29233137,9105 -264969,O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2cccs2)CC1,0,0.27050623,10059 -264976,CC(C)CCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.11930585,20074 -264983,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12,0,0.4222075,5106 -264984,Cc1cc(=O)n(CC(C)O)c(O)c1C#N,0,0.29548177,8992 -265018,Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.06262408,22929 -265026,C/C(Cl)=C/Cn1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25509062,10797 -265032,CC(C)C(c1nnnn1Cc1ccccc1)N1CCc2ccccc2C1,0,0.2878791,9305 -265062,COC(=O)c1ccccc1NC(=O)c1ccccc1OC,0,0.23460086,11898 -265081,Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccccc1)C(C#N)C#N,0,0.18968356,14774 -265100,CCOc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O,0,0.124763906,19635 -265107,CC(C)CCOc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.07701893,22539 -265134,O=C(CSc1nnc(-c2cccs2)o1)N1CCCc2ccccc21,0,0.23598713,11817 -265140,CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.1117356,20594 -265151,CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.05158177,23132 -265153,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(F)cc1,0,0.3279224,7753 -265155,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cc(C)ccc1C,0,0.37474597,6318 -265158,CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1,0,0.31834906,8096 -265179,CCCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.093856126,21707 -265191,CN=C1SC(C(=O)O)CC(=O)N1C,0,0.15512621,17400 -265204,CCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.15098254,17726 -265209,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1,0,0.1430724,18323 -265273,CCCN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.21143152,13287 -265279,N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.333129,7588 -265284,CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.19965254,14082 -265286,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(OC)c(O)c1,0,0.32731986,7773 -265296,CCOc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1,0,0.262446,10434 -265313,COc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.18599974,15062 -265315,COc1ccc(Cn2c(=O)sc3ccccc32)cc1OC,0,0.55091715,2759 -265338,Cc1nn(CC(=O)O)c(C)c1C,0,0.112405494,20554 -265347,Cc1nn2cc(-c3ccc(N)cc3)nc2s1,0,0.28841728,9285 -265352,O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccc(Cl)cc1,0,0.3937647,5811 -265380,CSc1nnc(-c2cc3ccccc3cc2O)n1C,0,0.3366064,7469 -265397,C=CCSc1nsc(N)n1,0,0.21436858,13112 -265405,COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1,0,0.43238094,4853 -265439,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2C1CC1,0,0.17161849,16112 -265458,Cc1cc(N)ccc1-n1c(C)ccc1C,0,0.44211417,4636 -265460,COC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12,0,0.4538957,4403 -265472,Cc1ccc(-c2cc(C(=O)O)n[nH]2)o1,0,0.093443274,21732 -265511,O=C(NCCO)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12306554,19766 -265516,NC(=O)C1CCN(Cc2nnnn2Cc2ccco2)CC1,0,0.14456762,18201 -265526,O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccs1,0,0.23118281,12092 -265559,Nc1ccc2oc(-c3ccccn3)nc2c1,0,0.3371234,7452 -265578,CSCCC(NC(=O)c1cc(CC(C)C)oc1C)C(=O)O,0,0.124657735,19641 -265582,CC(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.11497919,20385 -265586,CCOC(=O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1OC,0,0.17707995,15690 -265590,CC(C)C(c1nnnn1C1CCCC1)N1CCCc2ccccc21,0,0.2500379,11052 -265593,O=C(c1cc2sccc2n1Cc1ccccc1)N1CCc2ccccc21,0,0.74611735,771 -265600,CCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1,0,0.25612766,10752 -265602,O=C(Cn1c(NCCO)nc2ccccc21)c1cccs1,0,0.291878,9131 -265618,CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.19687046,14262 -265623,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.15459518,17433 -265629,CCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.19261219,14557 -265633,CCOc1ccc2nc(NCCO)[nH]c2c1,0,0.38492677,6020 -265650,Cc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.119796954,20032 -265663,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCC1,0,0.2848293,9425 -265668,CCCCc1cc(O)c(CCCC)c(O)c1,0,0.35663784,6853 -265697,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.28077427,9590 -265705,Cc1ccc(Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.20260973,13873 -265707,Cc1ccccc1NC1=NC(C)(C)N=C(N)N1,0,0.16588502,16575 -265713,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC,0,0.075147465,22605 -265716,COC(=O)CSc1nnc(-c2ccco2)o1,0,0.12952761,19280 -265728,CCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.35852087,6807 -265735,CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1,0,0.42366767,5069 -265808,O=S(=O)(Nc1cccnc1)c1cccs1,0,0.21416661,13126 -265869,Cc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1,0,0.42951894,4914 -265891,COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C)CC2)cc1,0,0.36454064,6615 -265922,c1csc(-c2nn[nH]n2)c1,0,0.107579105,20876 -265944,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1,0,0.24243511,11442 -265951,CCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24386314,11362 -265976,CCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)C,0,0.10312966,21115 -265995,Cc1ccc(S(=O)(=O)NCCOCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.31270424,8284 -265997,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC,0,0.1800787,15469 -266014,CCCC(=O)c1cn(CC(=O)OC)c2ccccc12,0,0.21149144,13282 -266029,COc1ccc(Cn2nnnc2CN2CCc3ccccc32)cc1,0,0.4525809,4432 -266035,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.33565253,7503 -266054,COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1,0,0.21321318,13174 -266067,COc1ccc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc1OC,0,0.6296833,1737 -266081,COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1,0,0.5198176,3243 -266098,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(C(C)C)s1,0,0.16758771,16425 -266105,CCCCOc1ccc(-c2nnn(C(C)C(=O)OCC)n2)cc1,0,0.20146969,13957 -266111,N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,1,0.47442326,3988 -266126,CCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C,0,0.116796024,20274 -266145,O=C(Cc1cccs1)Nc1ccccc1C(=O)O,0,0.102495335,21155 -266192,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.11812011,20172 -266204,CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1,0,0.16300045,16805 -266218,CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.1611018,16942 -266227,Cc1ccc(Nc2nc(C(=O)NCCCN3CCOCC3)cs2)cc1,0,0.2109877,13306 -266231,C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1,0,0.1372583,18724 -266234,CCCC(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.09088391,21873 -266239,CC1=C(C)C(=O)N(c2ccccn2)C1=O,0,0.25988597,10554 -266249,O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1,0,0.26308247,10415 -266254,CCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.17797339,15625 -266264,Cc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.23052396,12142 -266278,COCC(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.117185205,20249 -266295,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.317282,8140 -266371,Cc1ccc2nc(NC(=O)COC(=O)c3ccco3)sc2c1,0,0.31672674,8163 -266384,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1,0,0.3766681,6255 -266388,CCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.19727327,14223 -266421,COCC(=O)Nc1nnc(COc2ccccc2)s1,0,0.1480029,17933 -266428,O=C(O)CS(=O)(=O)CC(=O)O,0,0.11437988,20427 -266434,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1,0,0.10056972,21292 -266463,CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)cc1,0,0.19637942,14289 -266466,CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n21,0,0.28985882,9219 -266467,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,0,0.20945092,13421 -266478,COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.15261936,17597 -266488,COc1ccccc1NC(=O)N1CCCC1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.15989676,17033 -266495,CCOC(=O)c1c(NC(=O)CNCCO)sc(C)c1C,0,0.2142815,13117 -266554,CC(=O)NC1CC2CCC(C1)N2,0,0.1734857,15953 -266560,CCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.27288255,9965 -266584,Cn1c(=O)[nH]c(=O)c2c1ncn2CCCc1ccccc1,0,0.19104198,14673 -266586,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)CC(C)C)C4)nc32)c1,0,0.14806886,17930 -266587,Cc1cc(C)nc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.14878237,17877 -266594,CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2ccc(C)nc21,0,0.19123408,14659 -266600,CCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.18455042,15160 -266606,CC1Cc2ccccc2N1C(=O)CSc1nnc(CNc2ccccc2)o1,0,0.17718829,15679 -266608,C#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1,0,0.23101313,12104 -266609,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NCC2CCCO2)no1,0,0.07489609,22610 -266610,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)c(OC)c1,0,0.25571314,10777 -266623,CC(C)CNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.13190615,19108 -266626,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1,0,0.08562069,22155 -266628,Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1,0,0.45260695,4431 -266632,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccncc2)CC1,0,0.27405006,9918 -266650,COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC,0,0.3283585,7740 -266656,COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC,0,0.24950121,11079 -266672,O=C(CN1C(=O)CSC1=O)c1ccccc1,0,0.20725255,13586 -266677,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C(=O)O)cc2)c1C,0,0.16652675,16518 -266680,Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.3484616,7089 -266685,COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1,0,0.25336048,10880 -266709,CCCC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.14137411,18436 -266716,Nc1nc(Nc2cccc(F)c2)nc2ccccc12,0,0.7097825,1026 -266731,Cc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1,0,0.124094814,19680 -266749,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)c(OC)c3)o2)cc1,0,0.300224,8781 -266817,COCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.10528813,21003 -266825,CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1,0,0.20130496,13963 -266829,CCCC(CCC(=O)OC)(C(=O)OCC)c1csc(N)n1,0,0.19563195,14339 -266837,Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1,0,0.25573435,10776 -266843,CCS(=O)(=O)n1nc(-c2ccccc2)nc1N,0,0.18116975,15389 -266872,Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1,0,0.7546073,709 -266873,COc1ccc(Nc2ccc(-c3ccccc3F)nn2)c(OC)c1,0,0.45448905,4386 -266940,CC(=O)Nc1ccc(-c2nn[nH]n2)cc1Cl,0,0.11273512,20536 -266952,CCCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.21987252,12776 -266973,CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)CC1,0,0.02639952,23289 -267000,CC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1,0,0.24728055,11194 -267002,Cc1csc(NC(=O)CSc2nnc3ncccn23)n1,0,0.10899885,20790 -267003,Cc1ccc(-c2cnc(N)n2C)cc1C,0,0.3155875,8194 -267005,C=CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.46606153,4153 -267010,Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1,0,0.041507334,23239 -267019,CCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.21655384,12995 -267021,COc1cccc(-n2c(COc3ccccc3C)nnc2SCC(=O)O)c1,0,0.19327332,14519 -267023,CCCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.24258624,11432 -267025,CCc1[nH]c(C)c(C(C)=O)c1C,0,0.24699464,11208 -267027,CCCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.119305804,20075 -267029,CN(C)CCCNCCCNC(=O)c1ccccn1,0,0.17174633,16102 -267033,Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3,0,0.38066486,6140 -267051,CCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.25920314,10589 -267058,O=C(COC(=O)c1cccnc1)Nc1cccc(Cl)c1,0,0.11778238,20197 -267063,CCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N,0,0.678879,1287 -267097,Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)CO2,0,0.27468768,9884 -267111,CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21,0,0.08570089,22150 -267113,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2ccccc2s1,0,0.2660821,10272 -267122,CCCC(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.12136393,19914 -267139,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.25208965,10955 -267153,Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1,0,0.32349834,7892 -267158,NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.11089438,20650 -267163,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1cccs1,0,0.28000048,9643 -267180,O=C(O)c1cccc(S(=O)(=O)N2CCSCC2)c1,0,0.07885341,22458 -267184,CCn1c2ccccc2c2nnc(SCC(=O)NC(CC(C)C)C(=O)OC)nc21,0,0.21423088,13122 -267189,Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c12,0,0.16815236,16379 -267215,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1,0,0.56199616,2593 -267235,CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)Nc3ccccc3OC)cc2c1,0,0.40998265,5379 -267273,O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1,0,0.30236092,8685 -267278,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.23618257,11807 -267286,CC(=O)OC1CSc2nc3ccccc3n2C1,0,0.15278606,17587 -267288,COc1ccc(CNC(=O)c2cnc(C)cn2)c(OC)c1,0,0.22122389,12695 -267290,CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O,0,0.21203494,13249 -267330,COc1ccc(Cn2nnnc2C(C(C)C)N2CCN(c3ccccc3OC)CC2)cc1,0,0.27384508,9928 -267333,COc1ccc(C)cc1NC(=O)COCC(=O)O,0,0.07693017,22542 -267339,Cc1ccc2nc(C(O)C(O)c3nc4ccc(C)cc4[nH]3)[nH]c2c1,0,0.66333294,1413 -267346,COCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.108579665,20813 -267347,CN1CCN(c2ccc(C(N)=O)cc2N)CC1,0,0.19723836,14227 -267374,COC(=O)c1c(C(=O)OC)c2cc(C)ccn2c1Cl,0,0.33923838,7389 -267385,Cc1cc(-n2c(SCCC#N)nnc2-c2cccnc2)ccc1Cl,0,0.27792412,9741 -267397,OCc1cc(CO)c(O)c(CCc2ccccc2)n1,0,0.30502903,8599 -267401,COc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)c(OC)c1,0,0.21504247,13066 -267404,COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24845923,11136 -267424,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.63106745,1721 -267472,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.17992106,15486 -267478,C[C@@H](NC(=O)c1ncn(C)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.25101852,11000 -267485,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2ncn(Cc3ccccc3)c2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.70321214,1076 -267493,CCCC(=O)O[C@@H]1CCC2(C)C=CC([C@@H](C)C(=O)OC)=C(O2)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C,0,0.1291732,19304 -267539,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCOC1,1,0.7359682,850 -267542,O=S(=O)(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1805979,15431 -267545,O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.21117948,13299 -267558,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1Cl,0,0.11035214,20688 -267574,O=C1NC(=O)/C(=C/c2ccco2)N1,0,0.3923347,5837 -267598,CC(=O)N1CCN(c2ccc(NCc3ccc(-c4ccc(Br)cc4)o3)cc2)CC1,1,0.74930024,749 -267603,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.328495,7735 -267623,CN(C)CCN1C(=O)c2ccccc2C1=O,0,0.21120512,13298 -267636,COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1,0,0.2553275,10790 -267670,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1F)C[C@@H](O)[C@H]2O,0,0.32110843,7989 -267672,COc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3,0,0.3643559,6621 -267673,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1)C[C@@H](O)[C@H]2O,0,0.3380459,7424 -267675,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(Br)cc1)C[C@@H](O)[C@H]2O,0,0.442902,4617 -267676,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(F)cc1)C[C@@H](O)[C@H]2O,0,0.35877916,6801 -267685,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)C#N,0,0.66363317,1411 -267689,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N,0,0.824515,322 -267704,C=CCN(CC1=C(N2CCCC2)COC1=O)C(=O)OCc1ccccc1,0,0.17078598,16181 -267707,O=Cc1[nH]c2ccccc2c1C#Cc1ccccc1,1,0.7284965,904 -267724,COc1cc(OC)cc(-c2cc3ncccc3cn2)c1,0,0.52492195,3161 -267744,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc(C(F)(F)F)cc1,0,0.5403245,2924 -267746,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccco1,0,0.348093,7111 -267751,OCc1c(-c2ccccc2)ncc2ccccc12,0,0.64183295,1602 -267795,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1,0,0.7630659,645 -267797,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5cc[nH]c5c4)ccc3n2C)c1,0,0.8210661,336 -267857,COC(=O)c1c(-c2ccccc2OC)sc2ccc(OC)cc12,0,0.7692663,599 -267862,COc1cccc(-c2sc3ccc(OC)cc3c2-c2cc(F)cc(OC)c2)c1,0,0.880101,126 -267878,COc1cc2cc(CCCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC,0,0.61293757,1945 -267883,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc(F)cc1,0,0.46471003,4174 -267904,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccco2)c1,0,0.7495226,748 -267918,COc1ccc(-c2cc3ccccc3cn2)cc1,0,0.6090477,2005 -267931,CC(C)(OC(=O)c1ccc(F)cc1)c1cc2ccccc2c(=O)o1,0,0.46080345,4251 -267936,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2ccc(F)cc2)c1,0,0.90194994,75 -267938,COc1ccc(-c2c(-c3ccsc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.83498436,287 -267972,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc5cc[nH]c5c4)ccc3n2C)c1,0,0.8580959,193 -267980,COc1cc(OC)cc(-c2c(-c3ccc(C(C)=O)cc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.8423696,256 -268000,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(N(C)C)nc4)cc23)cc1,0,0.7058695,1063 -268018,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.48624802,3769 -268071,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.16702418,16480 -268074,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.10156951,21222 -268081,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.17065077,16191 -268109,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.15345532,17524 -268111,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.1909289,14684 -268113,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.1746985,15861 -268140,Cc1ccc(CN2CC(=O)N3[C@H]4c5cc(C)ccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.5724916,2448 -268148,C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.47822115,3919 -268157,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1,0,0.3567017,6850 -268159,CCCCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.1076707,20873 -268165,CCCNC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccccc1,0,0.15075256,17741 -268171,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.2630499,10416 -268185,CCCNC(=O)CNC(=O)c1ccc(C#N)cc1,0,0.06311879,22916 -268209,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@H](C)C/C=C\Cc2ccccc21,0,0.13821791,18658 -268210,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.17896694,15564 -268211,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.17896694,15565 -268235,Oc1ccc(Cl)cc1Cc1ccccc1,0,0.42564124,5014 -268236,Nc1ccc(Br)cc1,0,0.28724152,9324 -268252,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.41512743,5261 -268261,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.11923771,20080 -268275,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.23157375,12074 -268276,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)cc1,0,0.15780295,17198 -268287,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.13631566,18786 -268308,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.27275753,9970 -268309,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.14985523,17802 -268315,COCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.5909078,2217 -268321,CCC(CO)Oc1cc(NC(=O)c2ccccc2Cl)c2ncn(C(C)C)c2c1,0,0.615534,1912 -268332,CCC(CO)Oc1cc(NC(=O)c2ccc(OC)cc2)c2ncn(C(C)C)c2c1,0,0.54241556,2891 -268356,CCC(CO)Oc1cc(NCc2ccc(F)cc2)c2ncn(C(C)C)c2c1,1,0.67896694,1285 -268371,Fc1cccc(CCN2CCNC[C@@H]2c2ccccc2)c1,0,0.34955853,7055 -268386,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(C)C)C(=N)N1CCCC1CCCC1,0,0.6093392,1999 -268403,CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1,0,0.6087015,2009 -268404,COc1cc(-c2ccccc2)[nH]c(=S)n1,0,0.2651273,10315 -268411,Cc1cc(OCC(=O)Nc2ncn[nH]2)ccc1Cl,0,0.16934669,16285 -268421,c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.38028213,6150 -268428,Cc1ccc2oc3c(SCc4nc5ccccc5[nH]4)nc(C)nc3c2c1,0,0.81506765,361 -268465,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0,0.18414073,15188 -268489,O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(F)cc2)C1,0,0.860558,182 -268493,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Br)c3)C2)cc1OC,0,0.6250269,1793 -268495,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3OC)C2)cc1OC,0,0.69056374,1187 -268504,C/C=C/C1=CC(=O)C[C@H](c2ccc(OC)c(OC)c2)C1,0,0.48609063,3774 -268540,O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,1,0.7598549,671 -268550,O=C(O)c1cccc2c1C(=O)c1cc(Br)ccc1S2(=O)=O,0,0.23136859,12083 -268558,O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.7102132,1022 -268589,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC(F)(F)F)cc1)C2,0,0.23480186,11884 -268618,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.09985635,21339 -268627,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.16556084,16599 -268629,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.34688404,7155 -268630,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.5024516,3507 -268635,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.18292524,15273 -268653,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.5587784,2634 -268654,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.34364364,7241 -268656,NC(=O)C1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.27427387,9906 -268661,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)NCC(=O)N12,0,0.32833636,7743 -268678,Clc1cccc(Cl)c1Cl,0,0.3631351,6665 -268680,CCCCCO,0,0.22724597,12324 -268700,CC(=O)c1cccc([N+](=O)[O-])c1,0,0.21468668,13087 -268713,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.38332838,6059 -268719,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,0,0.36017573,6746 -268720,COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1,0,0.63580346,1655 -268725,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0,0.29547772,8993 -268750,CC(C)c1ccccc1,0,0.34287292,7273 -268763,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0,0.81978345,345 -268778,COc1cc(F)c(C2=CC(=O)CC(C)(C)C2)cc1F,0,0.24342668,11389 -268789,CC1(C)CC(=O)C=C(c2cccc(Cl)c2O)C1,0,0.3369784,7456 -268795,C/C=C/C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.546192,2837 -268807,Cc1ccc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.7404064,817 -268812,O=C1C=C(c2ccc(CO)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,1,0.65282136,1497 -268829,CCOc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.74984306,746 -268845,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1,0,0.84010154,268 -268854,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.76278394,648 -268856,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,1,0.71124417,1014 -268857,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.3452663,7195 -268858,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1,0,0.735011,854 -268887,CC(C)(C)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.53392375,3020 -268901,O=C(O)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.22317046,12577 -268918,C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.30225873,8690 -268931,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.19014578,14729 -268947,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc(N)nc1=O,0,0.09080544,21882 -268973,C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@H](O)C[C@@H]12,0,0.37504518,6308 -268975,CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2,0,0.20835452,13500 -269010,C/C=C(\C)C(=O)O[C@@H]([C@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O,0,0.59422773,2175 -269020,COC(C)(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.41260484,5309 -269022,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](O)[C@H]1O,0,0.5821317,2327 -269023,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1O,0,0.5821317,2328 -269032,COc1c2ccc(OCC/C(C)=C/C(=O)C=C(C)C)cc2nc2occc12,0,0.8200468,343 -269069,CC(=O)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1,0,0.2108303,13316 -269104,Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1,0,0.33810255,7422 -269116,COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1,0,0.72455746,939 -269120,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0,0.30882725,8461 -269121,CC(C)(C)NCC1(CO)SC(N)=NC1=O,1,0.17988549,15491 -269141,CC(C)Cc1cc(C(=O)O)n[nH]1,0,0.08432953,22226 -269142,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.19175486,14622 -269167,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccnc1,0,0.3066205,8527 -269178,COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1,0,0.22987601,12182 -269181,CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1,0,0.49319187,3652 -269203,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(F)cc1,0,0.18130577,15375 -269219,CCCCN(C)C(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.3415067,7308 -269240,COC(=O)CSc1nc2cc(C)ccc2cc1C#N,0,0.53182983,3056 -269286,CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1,0,0.24912038,11102 -269296,CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.23052137,12143 -269321,Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1,0,0.2526095,10925 -269352,O=C(Nc1ccccc1)NC1CC2CCC(C1)N2,0,0.1840872,15190 -269361,CN(C)/C=C(\C#N)c1nc2ccccc2[nH]1,0,0.4276229,4968 -269369,COc1ccccc1N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.208377,13498 -269389,CCN(CC)c1nc2ccccc2n2cnnc12,0,0.2539242,10853 -269400,COCCn1nnnc1C(c1ccccc1OC)N1CCc2ccccc2C1,0,0.4124341,5316 -269404,CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccccc3OC)cc2c1,0,0.5224511,3199 -269405,CC(C)OC(=O)CCC1(C(=O)O)CCC(=O)NC1,0,0.13937604,18566 -269418,Cc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)cc1,0,0.20895708,13449 -269420,CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.23558545,11846 -269443,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCO)c1,0,0.6924485,1171 -269461,COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1,0,0.75953746,675 -269475,COc1cccc2sc3cc(NCc4ccc5c(c4)OCO5)ccc3c(=O)c12,1,0.6615127,1425 -269480,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(C(F)(F)F)cc1,0,0.7443238,783 -269485,O=C(O)CCC(=O)OCCc1cc2ccccc2c(=O)o1,0,0.13971664,18549 -269496,COc1cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.5090588,3392 -269499,CC(C)(C)c1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1,0,0.8530756,209 -269519,N#Cc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1,0,0.7451057,780 -269533,COc1cc2cnc(-c3ccccc3)cc2cc1OC,0,0.67710245,1304 -269551,CC(NC(=O)COC(=O)c1cccnc1Cl)C12CC3CC(CC(C3)C1)C2,0,0.16628526,16537 -269555,O=C(NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Br)cc1,0,0.114710696,20403 -269566,Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.11323265,20500 -269569,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCCC1,0,0.24939099,11085 -269571,COc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.29224724,9113 -269583,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O,0,0.24811208,11154 -269586,Cc1cccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.15399452,17482 -269601,COc1ccc(/C=C/C(=O)O/N=C(\N)c2ccccn2)cc1OC,0,0.3937324,5813 -269602,CN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1,0,0.23640926,11795 -269607,COc1cccc(CN(C)C(=O)CCC(=O)c2cc(Br)ccc2OC)c1,0,0.29156741,9143 -269612,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.17248286,16037 -269618,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.18636206,15036 -269620,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14487487,18180 -269629,COc1cccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)c1OC,0,0.17764202,15650 -269631,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.06612952,22849 -269636,COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.2167659,12981 -269669,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCc1ccccc1,0,0.31191212,8321 -269673,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)C1C,0,0.17142604,16128 -269680,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18792588,14913 -269689,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1F,0,0.07734466,22525 -269695,O=C(O)c1ccc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1,0,0.42036614,5148 -269702,O=C(COC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.15543793,17385 -269721,Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1,1,0.5282673,3111 -269725,CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2=NNC(=O)CC2)c1,0,0.09059437,21892 -269732,COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(N)=O)ccc2N2CCCC2)cc1,0,0.15634221,17305 -269739,O=C(c1cnn(C(=O)c2ccco2)c1)c1ccccc1O,0,0.25188765,10964 -269746,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1C,0,0.58624977,2270 -269758,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.1363902,18780 -269762,Cc1ccc(F)cc1NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.31005186,8405 -269765,COc1ccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2N)cc1,0,0.07442157,22629 -269776,O=C(O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl,0,0.11334557,20488 -269804,CCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.11022539,20700 -269807,Cc1cc(SCC(=O)N(C)C2CCCCC2)nc2ccccc12,0,0.29201376,9123 -269844,CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.19983925,14063 -269849,COc1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OCc1c(C)noc1C,0,0.53196657,3052 -269860,CSCCC(NC(=O)c1cccc(C)c1)C(=O)NCc1cccs1,0,0.12183632,19874 -269861,CC(C)Oc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.15409982,17473 -269864,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1,0,0.09438111,21677 -269870,CC1CCCCC1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.097023614,21510 -269899,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccccc1[N+](=O)[O-],0,0.11771201,20204 -269900,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCn2[nH]c(=O)ccc2=O)ccc1C,0,0.12500748,19615 -269911,O=S(=O)(NCCOc1ccccc1F)c1ccc(Cl)cc1F,0,0.25499937,10807 -269913,CC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.2294337,12207 -269917,CS(=O)(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.10154416,21227 -269928,O=C1CN(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2N1,0,0.30693364,8513 -269967,O=C(COC(=O)/C=C/c1cccc(F)c1)NC(=O)NCc1ccccc1,0,0.26689577,10229 -269970,CC(C)(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.25348613,10874 -269980,CC1CN(C(=O)CNC(=O)COc2ccccc2)CC(C)O1,0,0.09133256,21848 -269988,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.21949843,12794 -270018,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1c(Cl)cccc1Cl,0,0.26109543,10499 -270021,Cc1cccc(C)c1OCC(=O)NNC(=O)CCCn1c(=O)oc2ccccc21,0,0.20976152,13393 -270031,Cc1csc(SCC(=O)Nc2ccc(F)cc2Cl)n1,0,0.24081656,11527 -270043,COc1ccccc1C(=O)NC(=O)CSc1nnnn1C,0,0.11469248,20405 -270051,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1ccccc1,0,0.07098854,22724 -270055,CCOc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.10156277,21225 -270060,CN(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cn1,0,0.16042438,16995 -270076,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccccc1Cl,0,0.115775384,20338 -270079,COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.13561745,18839 -270081,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(=O)[nH]c1,0,0.089653715,21945 -270126,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1nc2nc(C)ccn2n1,0,0.08460096,22210 -270129,CCOC(=O)C1CCCN(C(=O)CSc2nnc3nc(C)cc(C)n23)C1,0,0.038112257,23261 -270135,COCCN(Cc1ccccc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.148199,17920 -270153,Cc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3)cc(=O)oc2c1,0,0.24663912,11221 -270158,CCN(c1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1)C(C)C,0,0.2403597,11554 -270169,CCN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.081696555,22339 -270177,CN(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.062232733,22939 -270185,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.2467417,11215 -270191,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1Cl,0,0.16383103,16738 -270199,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.17168984,16108 -270203,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccccc1C(=O)NC1CC1,0,0.15177701,17664 -270208,CC(=O)NCc1ccc(C(=O)COC(=O)COc2ccc(Cl)c(C)c2)s1,0,0.20171075,13940 -270209,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccc(F)cc1,0,0.089839295,21932 -270218,CCOC(=O)c1c(C)[nH]c(C(=O)NCC(c2ccco2)N2CCCCC2)c1C,0,0.42285532,5087 -270230,CCOc1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1OCC,0,0.13784397,18687 -270245,CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.17947637,15516 -270247,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCOc1ccccc1F,0,0.21155761,13275 -270248,Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N(C)C,0,0.052525777,23120 -270255,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.09639901,21561 -270261,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NNC(=O)c1ccccc1,0,0.041114494,23242 -270262,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.07231835,22688 -270265,N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.0963045,21568 -270274,CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccco1,0,0.13750471,18708 -270284,COC(=O)c1cccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1,0,0.4007382,5634 -270296,O=C(c1ccc([N+](=O)[O-])o1)N1CCCCCC1,0,0.7296443,894 -270299,O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.080816336,22371 -270300,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.1488308,17874 -270313,CC1CC(C)CN(C(=O)CSc2nnc3ccccn23)C1,0,0.07918525,22443 -270314,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2OC)cc1,0,0.27596924,9831 -270330,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.08070249,22377 -270345,CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,0,0.25941345,10577 -270356,CCOC(=O)C1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1,0,0.085375905,22169 -270362,Cc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.09342964,21733 -270365,Cc1ccc(C(=O)NCC(=O)NCc2ccccc2F)s1,0,0.15454155,17440 -270376,COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC,0,0.3724828,6371 -270379,Cc1ccc(Cl)c(OCC(=O)OCC(=O)c2ccc[nH]2)c1,0,0.19645916,14283 -270388,CCC(C)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.08876452,21988 -270393,COc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC,0,0.08622647,22124 -270428,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccncc1,0,0.24387111,11361 -270430,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1,0,0.18423581,15183 -270436,CCCn1nc(C(=O)NC2CCCC2)c2ccccc2c1=O,0,0.10702386,20913 -270444,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1C,0,0.08323642,22279 -270445,CN(C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)C1CCCCC1,0,0.14540274,18144 -270449,Cc1cc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)no1,0,0.084167205,22235 -270466,COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CC1,0,0.066748075,22834 -270476,Cc1ccc(NC(=O)Cc2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1,0,0.4472952,4531 -270486,CC(=O)c1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1,0,0.17487611,15853 -270488,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.118060604,20175 -270503,COc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1Cl,0,0.2012734,13965 -270518,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1,0,0.2786404,9710 -270549,COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.16191182,16885 -270554,Cc1cc(C)n2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)nc2n1,0,0.22747934,12308 -270570,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1,0,0.25701192,10697 -270595,CCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1,0,0.09758807,21468 -270596,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccccc2Cl)o1,0,0.24271525,11427 -270604,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1COc2ccccc2O1,0,0.20931739,13426 -270610,CCN(C(=O)COC(=O)c1ccc(SC)cc1OC)C1CCS(=O)(=O)C1,0,0.057833284,23046 -270611,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNS(=O)(=O)c2cccc(C)c2)cc1,0,0.07068504,22737 -270617,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(N2CCOCC2)cc1,0,0.14914018,17857 -270628,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1,0,0.1023936,21160 -270635,CC(C)c1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.33817822,7419 -270643,Cc1c(NC(=O)c2cccc(NC(=O)COc3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.1016488,21217 -270647,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)ccc12,0,0.11611097,20318 -270659,COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.25425023,10836 -270669,CN(C(=O)COc1ncnc2ccccc12)C1CCCCC1,0,0.18907954,14822 -270670,CC1CCCC(=NNC(=O)C2COc3ccccc3O2)C1,0,0.24104919,11516 -270673,O=C(COc1ncnc2ccccc12)NC1CCCC1,0,0.15310055,17556 -270678,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1,0,0.2708505,10044 -270681,COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.20077534,13997 -270682,CCOC(=O)C1CCCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.056259744,23076 -270683,CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)c1ccccc1,0,0.15220547,17631 -270684,Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)no1,0,0.194688,14416 -270694,O=C(COc1ccc(F)cc1Cl)N1CCN(C(=O)c2cccs2)CC1,0,0.14248365,18360 -270695,CC(C)(CNS(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.113935575,20449 -270702,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCNC1=O,0,0.12555626,19569 -270706,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.09811824,21443 -270707,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Cl,0,0.18504858,15126 -270716,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(F)cc1,0,0.4101791,5376 -270727,O=C(C1CC(=O)N(c2ccccc2F)C1)N1CCOCC1,0,0.06566468,22861 -270744,Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)c1,0,0.18821351,14891 -270747,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1,0,0.2459797,11257 -270750,CCC(C)c1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.13867034,18622 -270755,COc1ccccc1NC(=O)COc1ccc(C(=O)NCC2CCCO2)cc1OC,0,0.08968186,21942 -270762,O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(Cl)cc(Cl)c1O,0,0.503566,3484 -270773,CC(NCC(=O)NC(=O)NCc1ccco1)c1ccc(F)c(F)c1,0,0.067840286,22807 -270789,CCN(CC)C(=O)CSc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.058498576,23032 -270793,COc1ccccc1CNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.110866494,20653 -270801,CCSc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1,0,0.10313387,21113 -270807,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1OC,0,0.11674011,20278 -270810,Cc1cc(C)c(C(N)=O)c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1,1,0.5377466,2960 -270829,Cc1cc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c([N+](=O)[O-])cc1C,0,0.09667781,21538 -270839,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1,0,0.32872322,7727 -270853,CCC1CCCCN1C(=O)COC(=O)c1cccs1,0,0.14108771,18459 -270854,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O,1,0.6960075,1138 -270862,CC(=O)c1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.10755258,20880 -270879,COc1ccc(CCNC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.10413679,21069 -270884,CN(CC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccccc1F,0,0.1587162,17130 -270892,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.061689403,22958 -270901,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(Oc3ccccc3)c2)c1,0,0.36352938,6650 -270908,O=C(COC(=O)Cc1c(F)cccc1Cl)NNC(=O)c1ccccc1,0,0.048032954,23172 -270931,O=C(COC(=O)c1ccccc1C(F)(F)F)NC(=O)NCc1ccco1,0,0.17133452,16140 -270951,COc1cccc(NC(=O)CN(C)C(=O)c2ccccn2)c1,0,0.1063881,20949 -270952,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C)C3=O)c2C)no1,0,0.18961023,14784 -270960,CS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1,0,0.20884627,13455 -270966,O=C(/C=C/c1cccc(F)c1)OCC(=O)N1CCc2ccccc21,0,0.2957438,8983 -270992,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCO2)ccc1C,0,0.18905137,14824 -270996,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1cccs1,0,0.33284864,7604 -271066,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(F)c2)cc1,0,0.15316805,17549 -271067,CN(CC(=O)OCC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.08023681,22397 -271070,O=C(COC(=O)c1cncc(Br)c1)NCc1cccs1,0,0.17939025,15520 -271075,COc1cc(CC(=O)OCC(=O)NCc2cccs2)cc(OC)c1OC,0,0.15325606,17544 -271083,CC1CCCN(C(=O)COC(=O)c2cc(Br)ccc2O)C1,0,0.07684368,22547 -271092,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.16505344,16644 -271102,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1,0,0.18790089,14917 -271104,Cc1c(Cl)cccc1NC(=O)CSc1nnnn1C,0,0.13990022,18539 -271107,Cc1ccccc1NC(=O)CSC(=O)c1ccccc1,0,0.14525022,18156 -271119,COCCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cccs1,0,0.12431776,19663 -271121,O=C(COC(=O)c1cccnc1Cl)NCc1ccc(F)cc1,0,0.13390864,18970 -271132,O=C(COC(=O)c1cccnc1Cl)NC(=O)c1ccc(OC(F)F)cc1,0,0.14732069,17983 -271145,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)CCC2,0,0.24480467,11323 -271156,CN(C(=O)CSc1nnc(-c2cccs2)n1N)c1ccccc1,0,0.13407132,18957 -271161,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)CC(C)O1,0,0.16757688,16428 -271180,O=C(COc1ccc(F)cc1)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.13886978,18604 -271186,CN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.12109753,19939 -271202,Cc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCOCC1,0,0.09262061,21772 -271203,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1cccc([N+](=O)[O-])c1,0,0.08004409,22410 -271207,COc1cccc(C(=O)N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1,0,0.13642444,18776 -271215,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.13962603,18552 -271216,O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.19432549,14438 -271230,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(Cl)cc1,0,0.21249337,13216 -271231,CC(C)Cn1c(SCC(=O)O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06609378,22850 -271237,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cncc(Br)c1,0,0.17993452,15485 -271261,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.14902881,17862 -271262,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1COc2ccccc2O1,0,0.19352405,14505 -271265,CC(NC(=O)COC(=O)c1ccccc1F)C1CC2CCC1C2,0,0.23192139,12052 -271273,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)nc1,0,0.100021996,21331 -271290,O=C(COC(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.15391058,17488 -271292,O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1Br,0,0.16215484,16867 -271298,O=C(COC(=O)c1ccccc1O)NCc1ccccc1Cl,0,0.17088374,16165 -271303,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1,0,0.16530515,16623 -271314,O=C(Cc1ccc(Br)cc1)OCC(=O)N1CCOCC1,0,0.055897627,23082 -271360,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.25409994,10841 -271362,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.4723858,4026 -271380,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C,0,0.12800157,19389 -271407,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.87942785,130 -271418,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.09682945,21527 -271429,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.20937517,13423 -271441,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.12716533,19454 -271442,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.15595116,17337 -271464,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.15995479,17030 -271466,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.47653502,3950 -271470,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.26282966,10426 -271474,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.10959558,20747 -271503,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1,0,0.2593343,10579 -271513,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.17297772,15990 -271519,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.13039142,19223 -271526,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.18879765,14843 -271531,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.14226432,18375 -271537,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.05326562,23113 -271543,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.06325165,22914 -271548,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.09984951,21340 -271563,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.19998749,14055 -271577,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.05326562,23114 -271591,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.23682341,11769 -271604,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.2815179,9554 -271605,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.2815179,9555 -271615,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.2815179,9556 -271628,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.17297772,15991 -271647,O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.13670027,18756 -271663,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.3642693,6622 -271668,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.17614049,15764 -271681,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.09682945,21528 -271697,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.25130665,10986 -271704,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,1,0.86348444,167 -271752,O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,1,0.49847925,3573 -271758,CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.30274656,8676 -271779,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.34009278,7357 -271783,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O)OCC1c2ccccc2-c2ccccc21,0,0.49247465,3666 -271785,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.19181779,14617 -271788,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.11205546,20573 -271797,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.054149643,23105 -271800,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.10768208,20871 -271821,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1,0,0.19856738,14144 -271848,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.10237513,21163 -271865,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NS(C)(=O)=O)cccc2C1=O,0,0.119966656,20019 -271881,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16156101,16911 -271888,CCCC(C)C1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21,0,0.5714701,2461 -271902,C#CC(=O)CC1COCCN1C(=O)OC(C)(C)C,0,0.14838995,17904 -271907,CON(C)C(=O)/C=C/CCCCNC(=O)OC(C)(C)C,0,0.19097312,14680 -271909,COc1ccccc1C1=CN(Cc2ccccc2)CCC1=O,0,0.5414493,2903 -271926,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1,0,0.24783196,11169 -271947,CCOC(=O)C1=CN2CCC[C@H]2CC1=O,0,0.19419606,14450 -271964,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O,0,0.7490576,750 -271967,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.08084725,22367 -271969,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.10282947,21133 -271982,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.13175596,19115 -272012,O=c1cc(-c2ccsc2)oc2ccc(C#CCCO)cc12,0,0.5540135,2698 -272025,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C(N)=O)cc3)c2c1,1,0.8420232,259 -272026,COc1ccc2c(C#CCCO)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1,1,0.7062274,1055 -272027,COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2cc(OC)ccc12,0,0.630726,1727 -272072,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.13412775,18949 -272078,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.35280696,6966 -272088,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.28944135,9244 -272105,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09512012,21633 -272136,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccccc1,0,0.43471485,4798 -272147,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.37747943,6237 -272153,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.31331623,8258 -272156,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08640026,22118 -272168,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.109889545,20726 -272170,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2,0,0.24031664,11559 -272189,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.19410454,14455 -272263,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.18096425,15409 -272267,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16165015,16901 -272279,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.119758956,20034 -272304,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc5c(c4)OCO5)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.13491747,18893 -272313,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.27683085,9792 -272323,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.08912693,21972 -272324,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.084888704,22202 -272336,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.16255756,16838 -272374,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)CC1CCCCC1,0,0.41964853,5165 -272390,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.08371304,22249 -272405,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1,0,0.09664146,21540 -272419,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.12179569,19880 -272423,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1,0,0.24807046,11156 -272444,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.24667484,11219 -272445,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.09891547,21403 -272459,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccccc1,0,0.3582257,6813 -272465,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.07038017,22750 -272471,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08640026,22119 -272474,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.122794986,19790 -272523,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.15749225,17221 -272542,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.4540806,4397 -272560,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1,0,0.32229686,7939 -272584,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.074500635,22627 -272589,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.32906097,7715 -272621,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1,0,0.30538824,8581 -272624,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17238179,16042 -272628,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.26839647,10149 -272632,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13571322,18831 -272638,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.11035807,20687 -272647,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.103340276,21101 -272650,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13523945,18870 -272653,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.15272309,17589 -272663,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(c2ccccn2)CC1,0,0.7285754,902 -272665,COc1ccc(C(CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1,0,0.14455134,18203 -272669,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.34299892,7266 -272675,O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.20105734,13979 -272676,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.29209098,9119 -272677,Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1,0,0.18315572,15260 -272679,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O,0,0.18842714,14867 -272686,O=C(Nc1cccc(Cl)c1)Nc1nccs1,0,0.26070327,10510 -272697,CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.14826949,17915 -272698,O=C(NCc1ccco1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.0971583,21500 -272724,CCCCOc1ccc(C(C)(O)CCN2CCOCC2)cc1,0,0.28302026,9504 -272730,CCOC(=O)C1(CC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21,0,0.14848602,17897 -272750,COc1ccc2[nH]c3nc(SC(C)C)nnc3c2c1,0,0.44738707,4529 -272787,CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.22493191,12468 -272817,CC(C)n1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.093138464,21749 -272879,O=C1OC(Nc2ccc(F)cc2F)c2ccccc21,0,0.5898906,2228 -272897,Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2NC1C,0,0.63473386,1665 -272899,NC(=O)CN1CC(O)CC1=O,0,0.10755677,20877 -272929,Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.07275231,22671 -272959,COc1cc(N)cc(NC(=O)c2ccncc2)c1,0,0.15738979,17232 -272981,CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1,0,0.116005816,20328 -273007,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1,0,0.34750354,7131 -273017,Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2ccccc12,0,0.12954375,19279 -273046,Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1,0,0.25801998,10646 -273060,CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.14671242,18033 -273078,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1,0,0.10546272,20992 -273098,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1,0,0.16631305,16533 -273103,O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1cccc(F)c1,0,0.31803548,8116 -273122,CCS(=O)(=O)N1CCN(Cc2ccncc2)CC1,0,0.15421909,17463 -273141,COC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1,0,0.118446454,20144 -273146,CC(C)(C)n1nnnc1CN1CCN(C2CCCC2)CC1,0,0.16242096,16845 -273151,CCCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CCC,0,0.1435008,18284 -273173,C=CCN=C1SCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.26385015,10374 -273184,NC(=O)NC(Cc1ccccc1)C(=O)NNC(=O)COc1ccccc1Cl,0,0.1508711,17735 -273207,Cc1cc(C)n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc2n1,0,0.07850979,22478 -273208,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.36548132,6584 -273210,Cn1cccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.25009957,11047 -273232,COc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.11557285,20349 -273233,CCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(C#N)cc3)ccc21,0,0.31127107,8348 -273260,CC(NC(=O)NC(=O)c1ccc(F)cc1)C1CC1,0,0.16033627,17003 -273278,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cccc(Cl)c2)c([N+](=O)[O-])c1,0,0.6213308,1841 -273280,O=C(NNC(=O)c1cc2ccccc2o1)c1ccncc1,0,0.11644437,20294 -273286,O=C(O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.10778458,20863 -273296,CN(C)C(CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1,0,0.6598937,1437 -273309,O=C(CSc1nnc(Nc2ccccc2F)s1)NCC1CCCO1,0,0.11114395,20636 -273338,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14893791,17868 -273351,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1,0,0.052113302,23127 -273364,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)nc(C)n1,0,0.4473826,4530 -273377,CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1,0,0.07053325,22743 -273378,O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCOCC1,0,0.04067426,23244 -273379,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1,0,0.10467488,21028 -273381,Nc1sc2c(c1C(=O)NC1CC1)CCCC2,0,0.25105384,10997 -273386,Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.04714932,23182 -273391,CC(=O)Nc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5697955,2491 -273400,COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,1,0.10141895,21238 -273405,Cc1cccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c1C,0,0.10411108,21073 -273406,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1,0,0.1418139,18404 -273407,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC1=NCCS1,0,0.105235904,21009 -273425,Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.35571313,6880 -273432,COc1cc(-c2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3n2)cc(OC)c1OC,0,0.7683844,605 -273436,N#Cc1ccccc1OCC(=O)OCC(=O)N1CCCC1,0,0.062468812,22936 -273457,Cc1ccc(C(=O)OCC(=O)NC2CC2)s1,0,0.08782602,22050 -273474,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccnc1Cl,0,0.092786394,21764 -273488,CC1CCN(C(=O)COC(=O)c2ccc3ccccc3n2)CC1,0,0.08213439,22314 -273508,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1,0,0.1088371,20799 -273526,Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.15406498,17477 -273551,COc1cccc(NC(=O)COC(=O)c2sccc2C)c1,0,0.11966756,20042 -273554,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCC1,0,0.13171549,19117 -273562,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1,0,0.3088159,8462 -273563,O=C(CNCc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2016931,13941 -273592,COc1cccc2cc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.13247506,19063 -273597,Cc1cccc(C(C)C)c1NC(=O)CSc1cccc[n+]1[O-],0,0.2030105,13841 -273620,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.14177717,18408 -273621,Cc1cc(C)c(NC(=O)CSc2cccc[n+]2[O-])c(C)c1,0,0.24210067,11456 -273629,CC1CN(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)CC(C)O1,0,0.062473726,22935 -273640,N#C/C(=C\c1ccccc1)C(=O)NNS(=O)(=O)c1ccc(Br)cc1,0,0.59409815,2178 -273641,CC(C)N(C(=O)COC(=O)c1cccnc1Cl)c1ccccc1,0,0.28016174,9636 -273653,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12592366,19542 -273656,N#C/C(=C\c1ccccc1)C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.53579885,2987 -273672,CCN(C(=O)COC(=O)/C=C/c1ccco1)C1CCCCC1,0,0.15958717,17063 -273682,O=C(NC(=S)Nc1ccccc1CO)C1CCCCC1,0,0.22015227,12764 -273691,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl,0,0.18020687,15456 -273693,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.23410253,11924 -273704,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCCCC1,0,0.047708753,23178 -273706,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(Cl)cc1)C2=O,0,0.119245745,20079 -273713,NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.93745416,26 -273732,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2540802,10843 -273744,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12516199,19601 -273749,CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCCCC1,0,0.07831431,22487 -273750,O=C(CSc1nccc(=O)[nH]1)NC1CCCCCCC1,0,0.111774616,20591 -273769,Cc1c(C(=O)N2CCCCC2)oc2ccccc12,0,0.21243884,13222 -273778,CC1CN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC(C)O1,0,0.15314467,17550 -273798,O=C(COc1ccc(Oc2ccccc2)cc1)NC1CCS(=O)(=O)C1,0,0.08863373,21996 -273800,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1,0,0.16614254,16552 -273805,O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.7397656,825 -273813,Cn1nc(C(=O)NNC(=O)c2cccc(Cl)c2)ccc1=O,0,0.09086547,21874 -273820,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.1021436,21182 -273852,CCc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.086529136,22112 -273853,COc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.30699956,8510 -273855,COc1ccc(OC)c(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.5422583,2893 -273874,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccccc1Cl,0,0.10956366,20749 -273875,CSc1ncccc1C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.14056964,18485 -273877,CC1CCCC(C)N1C(=O)COC(=O)c1cncc(Br)c1,0,0.15104398,17721 -273890,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10842802,20822 -273896,COc1ccc(C(C)=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.19049992,14711 -273922,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.06549273,22865 -273929,Cc1cc(C)cc(C(=O)NCC(=O)NCCCn2ccnc2)c1,0,0.08948529,21959 -273934,COc1ccc(NC(=O)c2oc3ccccc3c2CSC)cc1S(=O)(=O)N1CCOCC1,0,0.20822205,13505 -273935,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCCO2,0,0.36528367,6595 -273943,NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.22557396,12430 -273959,COc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2C)cc1,0,0.21967597,12786 -273964,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2n[nH]c(N)n2)c1,0,0.12544185,19579 -273969,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)cc1,0,0.1305571,19214 -273974,Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1,0,0.31033617,8392 -273984,Cc1cccc(OCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1C,0,0.16878536,16324 -273991,COc1ccccc1N(CCOc1ccccc1)S(=O)(=O)c1ccccc1,0,0.53361017,3026 -273997,Cc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.08625349,22123 -274004,COc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1Cl,0,0.30061573,8764 -274023,CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O,0,0.37723312,6243 -274027,Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1,0,0.10906514,20784 -274045,Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.07562437,22585 -274046,Cc1ccccc1C(=O)NCC(=O)N1CCN(c2ccccn2)CC1,0,0.15878193,17124 -274054,Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.109204814,20772 -274070,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3Cl)C2=O)no1,0,0.23887743,11645 -274080,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.14130765,18441 -274103,COc1cccc(OC)c1OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.23879412,11650 -274127,Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc(C)c1C,0,0.19789854,14186 -274129,COc1ccc(NC(=O)/C(N=Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)=C(\C)O)cc1,0,0.66484946,1397 -274130,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC2CC2)c1,0,0.04477734,23204 -274145,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccc(Cl)c1,0,0.11833342,20155 -274146,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1C,0,0.0664665,22839 -274153,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccccc1C#N,0,0.3108598,8363 -274157,COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.21713626,12960 -274174,COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1,0,0.32319406,7905 -274183,COc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.16772304,16412 -274184,O=C(COC(=O)Cc1ccc(Br)cc1)NCC1CCCO1,0,0.10560366,20983 -274188,COc1cc(CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1OC,0,0.13170566,19118 -274218,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(N)s1,0,0.30068353,8761 -274228,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccccc1,0,0.09160621,21833 -274230,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1,0,0.18539299,15104 -274246,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1N,0,0.10364762,21092 -274250,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.2808029,9587 -274271,CNc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.16742043,16443 -274293,O=C(COC(=O)CCC(=O)N1CCOCC1)Nc1ccc(Br)cc1Br,0,0.05446146,23101 -274326,NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.25552598,10787 -274358,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc(F)c(F)c1,0,0.09932566,21371 -274359,Cn1c(CC(=O)NNC(=O)c2ccc(Cl)nc2)nc2ccccc21,0,0.18093842,15411 -274371,COc1ccc(-n2nnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.0801496,22406 -274393,COc1ccccc1C(=O)NC(=O)CSc1ccc(C)c(C)c1,0,0.25334996,10881 -274412,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccs1,0,0.1133162,20491 -274420,O=C(CSc1nnc(NC2CC2)s1)c1ccc[nH]1,0,0.162373,16848 -274430,Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2Cl)s1,0,0.13013156,19238 -274440,Cc1cccn2c(=O)cc(COC(=O)C(C)Oc3ccccc3)nc12,0,0.2423402,11449 -274472,N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10340825,21097 -274476,CC(=O)Nc1ccc(C(=O)COC(=O)Cc2ccsc2)c(F)c1,0,0.1179126,20189 -274487,Cc1ccc(SCCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.2902568,9205 -274510,Cc1nc(SCC(=O)NCC2CCCO2)c2c(C)c(C)sc2n1,0,0.51511043,3303 -274518,Cc1cc(NC(=O)Cn2cnc3sccc3c2=O)no1,0,0.16783938,16400 -274543,COc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1,0,0.26707193,10218 -274557,COc1cc(C)ccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.12361981,19719 -274573,O=C(COC(=O)Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1,0,0.058567323,23029 -274587,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.2856046,9398 -274590,CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.115098715,20380 -274591,CN1CC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.11090295,20649 -274593,CCOc1cccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O,0,0.6804057,1273 -274614,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.358646,6806 -274619,Cc1cccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)c1,0,0.1364902,18769 -274651,O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1,0,0.40150762,5612 -274657,Cc1ccsc1C(=O)NNC(=O)c1ccccc1F,0,0.14870487,17884 -274660,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3,0,0.3773491,6240 -274673,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09513777,21631 -274677,COc1cc(C(=O)OCC(=O)N2CCCCCC2)c([N+](=O)[O-])cc1OC,0,0.12349231,19731 -274679,Cc1ccsc1C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.14963493,17817 -274690,COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.20196979,13922 -274704,CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(O)cc3)CC2)nc1,1,0.44315723,4610 -274710,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1ccccc1F,0,0.066007406,22855 -274753,CC(C)C(NC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc2ccccc2[nH]1,0,0.18558711,15089 -274757,Cc1ccc(OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c([N+](=O)[O-])n1,0,0.36777267,6511 -274767,CCN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08768183,22055 -274784,CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2C2CC2)cc1,0,0.15358773,17513 -274788,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.41254413,5311 -274796,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.17887291,15572 -274825,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O,0,0.14290915,18331 -274836,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCCC3)c(Cl)cc12,0,0.28310695,9503 -274840,COc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1,0,0.166309,16535 -274852,O=C(COc1ccc(Br)cc1F)NC1CC1,0,0.113261305,20496 -274896,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.12111086,19936 -274920,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.20265757,13870 -274931,NC(=O)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1,0,0.14152907,18427 -274936,O=C(CSC(=O)c1ccccc1)Nc1ccccc1F,0,0.17411475,15901 -274942,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccs1,0,0.29408717,9053 -274973,Cc1cc(C)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(Cl)c1,0,0.15198283,17649 -274974,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC1CC1,0,0.05918924,23014 -274982,Cn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.25637454,10735 -275014,O=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-n2cnnn2)cc1,0,0.12430269,19664 -275047,COc1ccc2c(COC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)cc(=O)oc2c1,0,0.21299468,13188 -275048,CS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c1,0,0.13626872,18787 -275060,CC(=O)NCCc1ccc(C(=O)COC(=O)C2CCCCC2)cc1,0,0.12889649,19328 -275062,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.05749036,23054 -275071,CC(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc21,0,0.18109094,15398 -275078,CSc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.11727279,20236 -275086,CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(-c3ccco3)on2)c1C,0,0.33004647,7684 -275118,Cc1ccsc1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.10165966,21215 -275130,CSc1ccc(Cl)c(C(=O)NNC(=O)c2cccs2)c1,0,0.19152083,14639 -275145,CN(CC1COc2ccccc2O1)C(=O)CSc1ncccn1,0,0.115308225,20364 -275154,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nccn2C)cc1,0,0.06253335,22932 -275162,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.10814137,20841 -275176,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1F,0,0.16807733,16386 -275201,CCCCN(C(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11049606,20677 -275204,O=C(CSc1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O,0,0.10938897,20758 -275206,CCOc1ncccc1C(=O)NNC(=O)CSc1ccc(Cl)cc1,0,0.28514287,9416 -275218,Cn1cccc1C(=O)OCC(=O)Nc1sccc1C#N,0,0.17296109,15994 -275223,Cn1cccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07997226,22412 -275232,Cc1ccc(NC(=O)CO/N=C(\N)c2ccccc2)cc1C,0,0.19004664,14746 -275233,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1,0,0.08292181,22291 -275256,O=C(NN=Cc1ccc(N2CCOCC2)s1)c1ccc([N+](=O)[O-])cc1,0,0.45679095,4336 -275260,O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CC1,0,0.098466925,21420 -275282,Cc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.13066858,19198 -275292,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC2CCCCC2)c1,0,0.12669139,19491 -275300,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1,0,0.16826923,16367 -275304,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.17018749,16216 -275314,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10339419,21098 -275320,CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.055323694,23093 -275330,Cc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1O,0,0.18255082,15298 -275337,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.21942362,12799 -275339,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(=O)[nH]c1,0,0.12487094,19626 -275341,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12,0,0.41547203,5254 -275342,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.23049922,12144 -275343,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)s1,0,0.34947294,7057 -275366,CC(=O)c1ccc(OC(C)C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.09162891,21828 -275386,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.117225066,20244 -275418,CSc1ncccc1C(=O)OCC(=O)c1ccc(C)s1,0,0.21106721,13302 -275423,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1OC,0,0.10561575,20982 -275424,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.109370805,20761 -275431,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc(C)c1,1,0.31923452,8060 -275435,CCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.24891166,11114 -275455,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(Cc3ccccc3)C(C)=O)CC2)cc1,0,0.08241243,22307 -275469,Cc1ccnn1-c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1,0,0.25133085,10985 -275517,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.12686305,19473 -275522,O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16415039,16715 -275523,Cc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)no1,0,0.56798667,2520 -275539,Cc1cc(C)cc(NC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1,0,0.22327496,12570 -275570,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.15298925,17570 -275576,COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)CC3)cc2)cc1,0,0.10144353,21236 -275594,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(F)cc2Cl)n(C)c1=O,0,0.08423729,22230 -275600,O=C(COC(=O)CNC(=O)c1ccccc1)NC(=O)NC1CCCCC1,0,0.08626242,22122 -275614,CC(C)C(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.16001244,17024 -275615,Cc1cc(C)cc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1,0,0.16006203,17019 -275634,Cc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)s1,0,0.2705466,10057 -275636,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C,0,0.293802,9065 -275657,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.090658076,21888 -275681,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1cccc(C)c1,0,0.27055123,10056 -275691,Cc1cccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c1C,0,0.18629962,15040 -275709,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.09530203,21617 -275733,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(C)=O)c1,0,0.42282572,5089 -275738,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)cc1,0,0.37830576,6207 -275769,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.12374403,19713 -275789,COc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1OC(C)C,0,0.13240562,19070 -275810,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.10644055,20947 -275819,CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.22592218,12404 -275842,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(Cl)c1,0,0.21873465,12844 -275844,CC1CC1C(=O)OCC(=O)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.11177895,20590 -275861,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(F)cc1F,0,0.13462342,18916 -275878,Cc1cc(SCC(=O)N2CCCC2=O)nc2ccccc12,0,0.13440222,18929 -275894,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F,0,0.20709519,13598 -275900,Cc1cnc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cn1,0,0.20581007,13676 -275912,CC(NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1,0,0.104101956,21075 -275914,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C1,0,0.09591521,21587 -275915,COc1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.11326656,20495 -275919,CC1CCCCC1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.10878223,20803 -275928,CN(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.09299494,21755 -275932,COc1ccccc1C(=O)COC(=O)c1cccs1,0,0.18056816,15433 -275936,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1,0,0.14863114,17887 -275943,O=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1,0,0.08173066,22335 -275949,O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.12158071,19902 -275958,Cc1cc(C)cc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c1,0,0.3115504,8336 -275962,CCc1cccc2c(C(=O)COC(=O)[C@@H]3CC(O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c12,0,0.26324335,10408 -275977,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.25662753,10723 -275987,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.14485525,18183 -275997,N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)c1,0,0.5558858,2669 -275999,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCC1CCCCC1,0,0.15683335,17263 -276011,COCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(C)cc1,0,0.61322576,1942 -276025,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccc(F)cc1,0,0.14721729,17993 -276035,CCOc1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.15310165,17555 -276040,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)cc1,0,0.11225356,20563 -276049,Cc1ccsc1C(=O)OCC(=O)NCCc1ccccc1,0,0.09442566,21674 -276071,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccsc2)c1,0,0.096280284,21571 -276080,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2OCC)CC1,0,0.060461853,22985 -276084,O=C(NC(=S)NCc1ccccc1Cl)c1cccs1,0,0.2608407,10507 -276103,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.07453841,22625 -276115,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1,0,0.30137384,8731 -276120,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2F)ccc1N1CCOCC1,0,0.4376747,4733 -276140,CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3oc2=O)C1,0,0.0900535,21920 -276147,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1,0,0.20305148,13837 -276156,O=C(O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.052153032,23126 -276160,O=C(Cc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1,0,0.087619655,22059 -276162,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2N2CCOCC2)cc1,0,0.36476105,6611 -276171,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1,0,0.060525503,22983 -276179,N#Cc1ccccc1OCC(=O)NNC(=O)CCNC(=O)c1ccccc1,0,0.08665141,22105 -276185,COc1cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccn3)ccc2OC)cc(OC)c1,0,0.21300057,13187 -276188,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.20540051,13703 -276195,Cc1sc2ncnc(NS(=O)(=O)c3ccc(Cl)cc3)c2c1C,0,0.63126236,1719 -276216,O=C1CN(S(=O)(=O)c2ccc(F)cc2)CCN1,0,0.16215399,16868 -276217,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccs1,0,0.30043796,8774 -276226,CSCCC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.1296228,19274 -276228,CCOC(=O)C1=C(COC(=O)COc2ccccc2C=O)NC(=O)NC1C,0,0.42451027,5047 -276235,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.10266799,21143 -276240,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccccc1C(F)(F)F,0,0.19533448,14367 -276252,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.24451901,11335 -276264,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)cc2)C(C)C)c1,0,0.10676378,20927 -276278,COc1ccccc1CNC(=O)C(CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07097738,22725 -276280,NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.09518727,21626 -276325,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.19042386,14713 -276335,COCC(C)n1c(C)cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C,0,0.12315643,19757 -276357,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)Cc2cccs2)cc1,0,0.36556652,6580 -276359,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1ccc(OC)c(OC)c1,0,0.24377596,11372 -276369,Cc1ccc(S(=O)(=O)CCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17984344,15493 -276373,C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)C2CCCCC2C1=O,0,0.19393872,14474 -276379,Cc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C,0,0.114475526,20419 -276382,O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.08421645,22231 -276407,CCOc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.15866171,17136 -276418,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2F)c(=O)n(C)c1=O,0,0.10523694,21008 -276428,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O,0,0.13896607,18598 -276441,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CC2)c1Cl,0,0.10445716,21044 -276458,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCCC1,0,0.13715203,18731 -276459,O=C1CCC(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)=NN1,0,0.16104165,16948 -276466,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCC(C)CC1,0,0.1857656,15076 -276474,CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)C1CCS(=O)(=O)C1,0,0.12926318,19298 -276502,Cc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1ccc(Br)cc1,0,0.42495704,5038 -276505,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1OCC,0,0.27658066,9806 -276522,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1,0,0.077159874,22532 -276556,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2[nH]1,0,0.173506,15950 -276561,O=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)NC1CCCC1,0,0.11980183,20030 -276574,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccccc1F,0,0.24892206,11113 -276575,Cc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.10908022,20783 -276596,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1,0,0.067142546,22827 -276602,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.35244262,6979 -276607,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C#N)cc1,0,0.14451584,18205 -276619,CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.2116868,13268 -276649,CCCC(C(=O)NNC(=O)c1cc(C)oc1C)c1ccccc1,0,0.17437032,15882 -276651,COc1ccc(CC(=O)NNC(=O)c2ccc(Br)s2)cc1OC,0,0.19868574,14134 -276655,COc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,0,0.12577356,19548 -276656,Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C,0,0.34593445,7178 -276683,O=C(CCNC(=O)c1ccco1)NCCc1c[nH]c2ccccc12,0,0.055771876,23084 -276685,O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15902732,17101 -276688,COc1ccc(OC)c(NC(=O)CSc2nc(O)cc(=O)n2CC(C)C)c1,0,0.21699746,12971 -276715,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc2c(c1)OCO2,0,0.118365936,20153 -276716,O=C(COC(=O)c1ccc(F)cc1Cl)NC1CCCCCCC1,0,0.15372446,17500 -276720,CC(C)N(Cc1ccccc1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.47843164,3916 -276723,CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.08346924,22265 -276729,Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21,0,0.64887774,1530 -276745,CN1CC[C@]23c4c5ccc(O)c4OC2[C@H](O)C=CC3[C@H]1C5,0,0.43089774,4881 -276777,COC(=O)CCCC(=O)OC,0,0.15764518,17212 -276782,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,0,0.5762246,2399 -276784,CC(C)C(=O)COc1c2occc2cc2ccc(=O)oc12,0,0.24680059,11212 -276797,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,0,0.62181485,1836 -276811,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.17806655,15620 -276838,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.62447196,1799 -276846,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.4576561,4316 -276855,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C[C@H]1[C@H](C)CC,0,0.30209604,8694 -276856,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N,0,0.5734204,2443 -276860,CSc1nc(N)nc2c1ncn2CC(=O)NCc1ccccc1,0,0.36370796,6642 -276880,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.12246482,19824 -276895,O=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12,1,0.59197587,2204 -276903,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.120459326,19988 -276908,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2)[C@@H](O)[C@H]1O,0,0.46661508,4137 -276924,C#CCOc1ccc(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,0,0.5041414,3468 -276936,CC[C@@H]1C/C=C\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.17365149,15936 -276947,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21,0,0.15032993,17768 -276974,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1,0,0.31397644,8242 -276977,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.11095332,20645 -277002,CCCCCCC[C@@H](C/C=C/CCC(=O)O)OC,0,0.4218252,5120 -277019,Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)no1,0,0.23838349,11681 -277037,CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.18549518,15095 -277039,COc1cccc(NC(=O)CN(C)C(C)C(=O)N2CCCCC2)c1,0,0.095743135,21596 -277051,CCN1CCN(CC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2Cl)CC1,1,0.2512729,10989 -277065,CN1CCC(N(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.15252769,17603 -277076,O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1F,0,0.066168405,22848 -277085,CC(C(=O)Nc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.11982748,20028 -277094,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.28064707,9596 -277137,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1S2,0,0.53364193,3024 -277139,NCCCNCCCCNCCCN,0,0.17921299,15541 -277147,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.16974837,16245 -277161,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1591842,17091 -277178,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.18629895,15041 -277180,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13945161,18565 -277206,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COC)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.07309106,22665 -277207,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.09657448,21546 -277221,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1,0,0.12429704,19665 -277226,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COc1ccccc1,0,0.08904838,21976 -277233,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.16409637,16722 -277247,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.33829305,7414 -277251,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11915725,20088 -277253,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.1777702,15640 -277298,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.21329363,13168 -277318,CCNC(=O)N(C)C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12,0,0.09377999,21714 -277323,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19979179,14068 -277350,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1,0,0.1525566,17602 -277376,Cc1c(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cnn1C,0,0.15900268,17104 -277377,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.32374194,7871 -277386,O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)NC1CCCCC1,0,0.12298751,19773 -277398,COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1,0,0.5798431,2356 -277418,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)CC1,0,0.17603324,15775 -277440,O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.23760496,11721 -277472,COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.1627479,16825 -277496,c1ccc2c(-c3ccncc3)c[nH]c2c1,0,0.37678504,6251 -277498,CC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1,0,0.16843267,16347 -277503,O=C(Nc1ccc(F)cc1)C1CCCCC1,0,0.22126977,12691 -277509,CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.11966177,20044 -277516,CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)N1CCCc2ccccc21,0,0.2519328,10960 -277548,CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C,0,0.14020522,18523 -277576,CN(C)c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.5417572,2899 -277577,CN(C)CCNC(=O)COc1cccc(Cl)c1,0,0.12617828,19526 -277580,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.5898401,2229 -277601,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.17204599,16071 -277609,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.14592959,18086 -277611,Cc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC3CCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.12038677,19991 -277631,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.12700939,19463 -277648,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.18003292,15473 -277656,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.1387262,18615 -277686,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.28068623,9593 -277696,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.24319397,11400 -277702,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1,0,0.10156414,21224 -277711,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.091908,21817 -277739,C[C@]1(O)CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.52508354,3156 -277748,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1[C@@H](O)[C@@H](O)[C@@H]2O,0,0.41309005,5303 -277812,CCC(=O)N1CCN(c2cc(C)ccc2C)CC1,0,0.18468457,15151 -277839,COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27541536,9850 -277843,CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.13073272,19194 -277847,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC,0,0.16965677,16252 -277850,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(OC)c1,0,0.09841667,21425 -277853,Cc1ccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C,0,0.20458548,13749 -277875,C[C@]12C[C@@H](O)[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0,0.5501126,2770 -277894,C[C@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@]34C)C1CCC2=O,0,0.40011254,5652 -277899,C[C@]12CC[C@H](OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2N,0,0.2577313,10660 -277903,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](F)[C@H]2O,0,0.6226728,1825 -277922,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.08353489,22262 -277934,COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C)CC2)cc1,0,0.3052738,8586 -277955,c1coc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)c1,0,0.17407052,15906 -277959,NC(Cc1cccc2nsnc12)C(=O)O,0,0.39134407,5864 -277980,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1,0,0.16685529,16495 -278006,CCCCCc1nc2ccccc2c(=O)n1N,0,0.2811918,9571 -278030,O=C(Nc1ccccc1)Nc1nncs1,0,0.20186469,13929 -278031,CCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.19531427,14369 -278070,Cc1[nH]c2ccccc2c1/C=N/n1cnnc1,0,0.3399485,7363 -278073,N#Cc1nc(COc2ccccc2)oc1NCCN1CCOCC1,0,0.20691547,13609 -278081,CCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.12698479,19464 -278095,COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC,0,0.20421648,13763 -278111,COc1cccc(C(=O)CSc2nnnn2C)c1,0,0.19745894,14214 -278114,COc1ccc(N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1,0,0.16057315,16981 -278126,COCCNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12,0,0.67148936,1353 -278138,CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1,0,0.65952367,1442 -278146,CC1CCC2(CC1)NC(=O)c1ccccc1O2,0,0.24494728,11315 -278155,C=CCn1c(-c2ccccc2)c[nH]c1=S,0,0.17289048,16007 -278184,CC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,1,0.10402167,21077 -278191,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1,0,0.28474203,9427 -278203,Cc1ccc(OCC(=O)NCCN2CCCC2)cc1,0,0.11878731,20123 -278213,O=C(CC1SC(=NC2CCCCC2)NC1=O)Nc1ccccc1,0,0.17364639,15938 -278216,CCOc1ccccc1N(CC(=O)OC)S(C)(=O)=O,0,0.1933056,14517 -278242,CCCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccoc1C,0,0.09990389,21337 -278257,Nc1nc2c(s1)C(=O)CCC2,0,0.20024453,14034 -278263,CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.21731296,12947 -278264,CCCc1cc(Nc2cccc(OCC)c2)n2ncnc2n1,0,0.31019235,8400 -278292,CC(=O)Nc1cccc(OCC(O)Cn2cnc3ccccc32)c1,0,0.2192331,12812 -278307,Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1,0,0.38388345,6047 -278309,Cc1cc(C)cc(N2CCN(C(=O)N3CCOCC3)CC2)c1,0,0.121789426,19881 -278321,CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.29234207,9104 -278330,Cc1ccccc1OCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1,0,0.19536984,14362 -278345,CCOC(=O)c1cnc2ccccc2c1NCCO,0,0.27077913,10047 -278347,COCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O,0,0.2078893,13534 -278350,Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1,0,0.5918379,2209 -278368,CCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.25614026,10751 -278373,CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.1453848,18146 -278390,CCS(=O)(=O)CCSc1nc(C)cc(C)n1,0,0.20934595,13425 -278415,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,0,0.16703184,16479 -278417,C#CCN(C)Cc1ccccc1,0,0.26146322,10481 -278420,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.82846874,308 -278424,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,0,0.15511873,17401 -278433,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,1,0.80808926,391 -278434,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.4362241,4762 -278445,CCCN(CCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccccc1,0,0.16713634,16471 -278468,CC1(C)SC2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-],0,0.107190125,20901 -278503,N=C(N)N1CCc2ccccc2C1,0,0.11902609,20098 -278518,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.41412652,5281 -278546,CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1,0,0.2239922,12520 -278550,Cc1[nH]nc2c1C(=O)CCC2,0,0.18710819,14968 -278559,Cc1c(C(=O)COC(C)(C)C)[nH]c2ccccc12,0,0.20537467,13705 -278576,CCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.11729529,20234 -278612,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(N(C)C)cc1,0,0.33833587,7412 -278627,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCCC3C1)c1ccccc1CC2,0,0.37241837,6372 -278634,CCN(CC)CCN/C(C)=C(\C#N)C(N)=O,0,0.14616247,18068 -278644,CC(C)N(O)C(=O)NC(C)(C)C,0,0.20741755,13576 -278663,Cc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.2005854,14010 -278670,CCOc1ccc(CC2CC(=O)NC2=O)cc1,0,0.26262006,10429 -278704,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1,0,0.13851252,18633 -278722,CN1C(=O)c2ccc(N(C)C)cc2C1=O,0,0.22313409,12579 -278724,N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2,0,0.37059987,6435 -278768,CCO/C=C/C(=O)N(C)CCC#N,0,0.34912872,7067 -278789,COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC,1,0.8165487,353 -278795,CCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.38953522,5901 -278798,O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O,0,0.11974781,20036 -278827,Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C)cc1,0,0.3921264,5843 -278830,Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.2503757,11034 -278834,CCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.13114144,19162 -278838,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2,0,0.2696058,10094 -278850,Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.808624,388 -278874,CCOC(=O)C(NC(C)=O)(OCc1ccc(F)cc1)C(F)(F)F,0,0.18588404,15069 -278888,CC(C)Cn1c(Br)nc2c1c(=O)n(CCC#N)c(=O)n2C,0,0.26467118,10337 -278925,Fc1ccc(-c2cnc[nH]2)cc1,0,0.20748582,13571 -278947,CCSc1nc(N)c2c3c(sc2n1)CCC3,0,0.5298881,3088 -278969,CC1(C)C(N(O)C(=O)Nc2ccccc2)N(c2cccc(Cl)c2)C(=O)N1O,0,0.24238434,11446 -278973,COc1ccc(-c2cn3ccsc3n2)cc1,0,0.27695277,9787 -278994,CSc1nc2sc3c(c2c2nncn12)CCC3,0,0.4498658,4478 -279007,C/C(Cl)=C\Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.3840964,6041 -279012,Cc1cc(O)cc(O)c1C(=O)Cc1cscn1,0,0.25779372,10658 -279025,CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.26616484,10268 -279043,CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1,1,0.7413048,806 -279044,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1,0,0.63204134,1702 -279050,CC1(C)NCCN2C(=O)CSC21,0,0.2283831,12254 -279074,CCOC(=O)C(NC(C)=O)(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.17204504,16073 -279084,O=C1NC(c2cccs2)Nc2ccccc21,0,0.46869743,4090 -279094,[O-][N+]1=C(c2cccs2)CN(O)C1,0,0.23363842,11949 -279131,COC(=O)c1c(N)c2ccccc2[nH]c1=O,0,0.31293783,8278 -279152,CCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.47845963,3915 -279153,CCCc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.29660928,8938 -279155,N/C(CCCN1CCCCC1)=N/O,0,0.20180058,13934 -279181,CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.44041678,4674 -279212,Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1,0,0.122674815,19799 -279215,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1,0,0.31372812,8248 -279221,CCn1c(=N)n(CC(=O)OC)c2ccccc21,0,0.22178476,12657 -279259,C/C(N)=C(\C#N)C(=O)NCCc1ccccn1,0,0.1681272,16380 -279269,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCO,0,0.2455976,11284 -279296,Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,0,0.5525489,2730 -279299,CCOc1nc(SC(C(C)=O)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.1769009,15695 -279321,CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cc(C)on1)C(F)(F)F,0,0.19588342,14324 -279322,CCOC(=O)COn1c(=O)c(=O)n(OC)c2ccccc21,0,0.1845694,15158 -279328,CCOCCN(C(=O)COC)c1cccc(OC)c1,0,0.2363776,11799 -279358,COC(=O)CCN(C(C)=O)c1ccc(N)cc1,0,0.12971984,19260 -279366,CCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.20807739,13518 -279395,NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4,0,0.28960925,9237 -279415,CNC(=O)N(O)C1N(C)C(=O)N(CC(=O)OC)C1(C)C,0,0.11844202,20145 -279418,CCOC(=O)CC1=C(C(=O)OCC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1,0,0.4750341,3981 -279433,CCOP(C)(=S)SCC(=O)NC(C)(CC)C(=O)O,0,0.1609468,16956 -279443,COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1,0,0.26018855,10539 -279463,COCCOCCOCCC(=O)NC1CC2CCC1(C)C2(C)C,0,0.26200888,10457 -279466,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4,0,0.32619506,7801 -279479,CC(C)Oc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.861629,176 -279500,COc1cc(Sc2ccc(C)cc2)c(OC)cc1N,0,0.72557807,930 -279502,CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O,0,0.30485815,8602 -279509,Nc1ccc2oc(=O)c3ccccc3c2c1,0,0.63706964,1641 -279514,CCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C,0,0.32516196,7826 -279516,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCOCC1,0,0.21206033,13247 -279520,CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1,0,0.66390795,1407 -279553,COc1ccccc1N1CCN(CC(=O)c2c(C)n(C)c3ccccc23)CC1,0,0.58234906,2325 -279555,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1cccnc1,0,0.15557158,17368 -279565,COc1ccccc1N=Cc1nc(-c2ccccc2)oc1OC(C)=O,0,0.7017356,1086 -279571,CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.29379198,9067 -279572,Cc1cccc2nc(CSc3nncn3-c3ccccc3)cn12,0,0.38518077,6012 -279624,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.32325178,7903 -279630,N#Cc1c(/N=C/c2ccco2)sc2c1CCCCC2,0,0.37388685,6335 -279673,CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1N,0,0.10799572,20853 -279682,COc1cccc(OC)c1OCCN1CCN(C(=O)c2ccco2)CC1,0,0.23859853,11672 -279696,COc1ccc[nH]c1=O,0,0.15498759,17411 -279718,COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F,0,0.35575435,6878 -279733,CCCCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccccc2C)c1=O,0,0.15309991,17557 -279749,COC(=O)C(NC(C)=O)(Nc1ccc(Br)cc1)C(=O)OC,0,0.27030823,10067 -279756,CCOC(=O)CCSc1nc(C)c2ccccc2n1,0,0.3258161,7812 -279757,CC(C)(C#N)C(C)(C)c1nn[nH]n1,0,0.18656294,15021 -279763,C=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1,0,0.21239227,13229 -279769,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1,0,0.23984961,11587 -279798,COc1ccc(C2CC(=O)C(C=NCCN3CCOCC3)=C(O)C2)cc1,0,0.31180564,8326 -279816,CC1CN=C(Nc2ccc(N(C)C)cc2)S1,0,0.19216067,14594 -279825,COC(=O)c1c(N)nc(C)n1-c1ccc(OC)cc1,0,0.17577901,15790 -279832,CCCCC(=O)c1c(C)cc(C)[nH]c1=O,0,0.27432692,9901 -279838,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC(C)C)nnc12)CCC3,0,0.47379977,4006 -279850,Cc1sc2ncnc(N[C@@H](CCC(=O)O)C(=O)O)c2c1C,0,0.18812461,14897 -279860,CCCOc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.44048256,4672 -279861,CC1(C)CC(=O)C(C=NCC(O)c2ccccc2)=C(O)C1,0,0.19952333,14087 -279901,CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.3355378,7505 -279905,CC(=O)c1cc2c(cc1N)OCO2,0,0.23399784,11931 -279908,CC(C)Oc1ccc(Cc2c(O)nc(NCCCN(C)C)[nH]c2=O)cc1,0,0.44706482,4534 -279910,C/C(Cl)=C/Cn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23494221,11877 -279912,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)C3)c2c1,0,0.25252584,10932 -279933,CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.20064743,14005 -279940,CCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4,0,0.46469072,4176 -279951,CCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21,0,0.090150416,21914 -279970,CC(C)COC(=O)C(N)C(C(=O)OCC(C)C)c1ccccc1,0,0.2101788,13358 -279992,CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1,0,0.2822159,9533 -280000,CCOCc1nc(N)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.32993236,7689 -280055,COc1cccc(C(=O)Cn2c(=N)n(C)c3ccccc32)c1,0,0.47650167,3951 -280074,CC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1,0,0.079238534,22439 -280098,CCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19429968,14439 -280103,Cc1cc(=O)oc(C)c1C(=O)NCCN1CCOCC1,0,0.13057351,19211 -280115,CC(=C/C(=O)O)/C=C/c1cccs1,0,0.5565859,2662 -280124,COc1cccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.13426708,18936 -280125,C=CCn1c(=N)n(CC(O)c2ccco2)c2ccccc21,0,0.34414902,7227 -280130,COc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1,0,0.18984361,14762 -280182,Clc1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.2277085,12282 -280187,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1,0,0.2051303,13714 -280189,CCC1SC(N)=NC1=O,0,0.18926173,14812 -280204,COc1cccc(NC(=O)CSc2ccccn2)c1,0,0.16159865,16905 -280208,COc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.4324229,4851 -280223,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1OC,0,0.19862005,14142 -280228,Cc1ccc(C2=CSC3=NCCN23)c(C)c1,0,0.4973386,3600 -280271,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.3513967,7005 -280277,CC(Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)O,0,0.4621232,4227 -280288,COc1cccc(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c1,0,0.061469212,22966 -280295,O=c1[nH]c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]1,0,0.3131332,8268 -280297,CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F,0,0.32372293,7873 -280303,COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc(C)cs1)C(F)(F)F,0,0.24859257,11128 -280331,O=C(O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1O,0,0.47952512,3893 -280334,COCc1cc(C)nc(N)c1C#N,0,0.30889702,8457 -280350,CCCCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.14034788,18506 -280371,O=C(O)CCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.23600529,11815 -280373,CCOC(=O)C1C(=O)NC(C)C1c1ccccc1,0,0.14942719,17835 -280386,COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.17143093,16127 -280408,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccco1,0,0.33886626,7403 -280412,CCOc1cccc(=O)c2c(C)n(C)c(C)c12,0,0.42515892,5031 -280424,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCCn1ccnc1,0,0.44925424,4487 -280446,COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C,0,0.62868553,1746 -280509,CCCCSP1(=S)NCCCO1,0,0.18707478,14969 -280525,COc1ccc(Nc2cc(C)nc3ccccc23)cc1,0,0.7061876,1057 -280546,COc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.44517297,4584 -280550,COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2,0,0.5411181,2913 -280552,CSc1[nH]c(=O)c(C(=O)O)cc1C#N,0,0.19243425,14575 -280564,CCN1C(=O)CC(N2CCN(c3ccc(OC)cc3)CC2)C1=O,0,0.16098712,16952 -280566,C/C(=C(\C#N)C(=O)NCCCN1CCOCC1)N(C)C,0,0.2816437,9551 -280569,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccco1,0,0.17472021,15860 -280588,C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12,0,0.35483924,6903 -280591,O=C(Cc1ccccc1)N[C@H](c1ccccc1)P(=O)(O)CO,0,0.19648711,14282 -280592,CCCSP1(=S)NCCCO1,0,0.20367241,13801 -280594,CCOC(=O)c1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,1,0.5586294,2637 -280611,O=C(O)CCCCCNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.30809835,8483 -280616,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1,0,0.22602607,12391 -280672,CC(C)CNC(=O)NC1C(NC(=O)NCC(C)C)N(C)C(=O)N1C,0,0.19152677,14638 -280721,COc1cc(C(=S)N2CCCC2)ccc1O,0,0.22546896,12433 -280793,CCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12,0,0.5267324,3137 -280796,O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.17570595,15799 -280797,O=C(CC(c1ccccc1)c1ccco1)N1CCOCC1,0,0.13045256,19222 -280812,CC1CN(C2CCN(C(=O)c3ccccc3)CC2)CC(C)O1,0,0.13912602,18582 -280823,Cn1ncc(Cl)c1C(=O)N1CCc2ccccc21,0,0.21664108,12993 -280831,O=C(COc1ccc(F)cc1)OCCN1CCOCC1,0,0.16371666,16748 -280842,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1,0,0.108115666,20846 -280846,CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)C1c1ccc(N(C)C)cc1,0,0.24926394,11093 -280849,COCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.40954983,5393 -280888,CCCc1nnc(NC(=O)c2c(O)c3c([nH]c2=O)CCCC3)s1,0,0.23487835,11881 -280893,O=c1c(/C=N/O)coc2ccc3ccccc3c12,0,0.68246806,1255 -280895,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)CC2)c1,0,0.40899965,5407 -280922,COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1,0,0.8092509,387 -280929,Cc1nnsc1NC(=O)OCC(C)C,0,0.22175255,12658 -280936,CCOc1ccc(N=C(NC#N)SC)cc1,0,0.28611144,9370 -280939,COc1ccccc1NC(=O)CSC(=NC(C)C)NC#N,0,0.28893626,9261 -280942,CN(C)CCCn1c(NC(=O)C2CCCCC2)nc2ccccc21,0,0.26672325,10239 -280950,CN(C)CCCNC(=O)c1ccc(-c2ccccc2)cc1,0,0.239719,11596 -280991,CCOc1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1,0,0.3018942,8703 -281007,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1,0,0.31717607,8145 -281011,O=C(CCN1CCOCC1)Nc1cccc(Br)c1,0,0.18722354,14954 -281034,CN=C1c2ccccc2CN1c1cccc(C(=O)OC)c1,0,0.33062586,7670 -281047,Oc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.43119308,4871 -281052,CCCC12CN3CN(C1)CC(CCC)(C3)C2O,0,0.22670394,12346 -281059,CSC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.2684915,10141 -281067,Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1,0,0.44830462,4508 -281094,Cc1ccc(SCc2c(C#N)c3ccccc3n2C)cc1,0,0.76291424,647 -281096,COC(=O)C(NC(C)=O)(Nc1ccc(Br)cn1)C(F)(F)F,0,0.17033389,16207 -281116,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1,0,0.20663628,13622 -281184,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.06602626,22853 -281236,C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)C,0,0.7779313,549 -281238,NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.15553032,17371 -281247,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)cc1,0,0.15771407,17204 -281257,Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.25559068,10782 -281286,CCOc1ccc(Br)cc1CC(=O)O,0,0.18700044,14980 -281293,CCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.34057984,7340 -281328,CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1,0,0.3371988,7446 -281355,CNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.39297235,5826 -281383,CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccc1,0,0.3222261,7944 -281416,Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)c(C)c1,0,0.5540673,2695 -281417,Cc1ccc2c(c1C)NC(C)CC2C,0,0.30742836,8496 -281445,O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br,0,0.22660644,12354 -281447,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1,0,0.16421987,16707 -281449,O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.58904636,2241 -281456,CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.71368796,1003 -281472,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl,0,0.1503303,17767 -281478,Cc1cc(C)nc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1,0,0.32805637,7747 -281507,CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1,0,0.33916482,7390 -281527,Cc1ccc(N(CC(O)CN(C)C)S(=O)(=O)c2ccccc2)cc1,0,0.346206,7173 -281532,Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1,0,0.27239403,9987 -281544,Cc1cc(C)c(C#N)c(Nc2ccccc2Cl)n1,0,0.61992675,1866 -281577,COC(=O)CCC(=O)COc1ccccc1C#N,0,0.17328888,15971 -281619,CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.57983303,2357 -281635,CN(C)CCOC(=O)Cc1ccc(Cl)cc1,0,0.24610183,11250 -281643,C(=N/n1cnnc1)\c1cccc2ccccc12,0,0.24592794,11260 -281649,COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.11773559,20202 -281652,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1,0,0.16163306,16903 -281658,O=C1OC(Nc2ccc(Br)cn2)c2ccccc21,0,0.44160104,4646 -281664,Fc1cccc(F)c1CN1CCN(Cc2c(F)cccc2F)CC1,0,0.4086826,5421 -281668,COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1,0,0.28528064,9409 -281671,O=C(O)CCN(CCC(=O)O)c1nnc(SCc2ccccc2)s1,0,0.12443123,19659 -281674,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(OC)cc12,0,0.5017145,3527 -281696,Cc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1,0,0.19476274,14407 -281724,c1cnn(-c2cc(N3CCOCC3)ncn2)c1,0,0.1865982,15015 -281729,Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.565477,2544 -281738,Brc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1,0,0.38806498,5936 -281742,COc1cccc(CNc2ccc(Br)cn2)c1O,0,0.49013594,3708 -281746,Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1,0,0.4068985,5468 -281751,COC(=O)c1c(-n2cnnn2)sc(C)c1C,0,0.21559894,13045 -281753,O=CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1,0,0.1395622,18557 -281758,CCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(OC)c3)C2=O)nc1N,0,0.18959041,14788 -281819,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,0,0.6118902,1964 -281850,CN(C)CCCN(CCCNC(=O)/C=N/O)Cc1ccccc1,0,0.22753443,12299 -281898,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21,0,0.38049573,6141 -281904,CCC1SC2=NC(C)=C(C(=O)OC)C(c3cccs3)N2C1=O,0,0.23932403,11620 -281906,COCCCNc1nc(-c2ccncc2)nc2ccccc12,0,0.53988576,2929 -281925,CSc1nc(C)c2c(c1C#N)CCCC2,0,0.44140026,4649 -281947,Cc1ccc(N2CC(C(=O)Nc3ccc(N(C)C)cc3)CC2=O)cc1C,0,0.2417006,11476 -281966,Cc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.18012996,15463 -281986,Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,0,0.3393122,7383 -281999,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1,0,0.29105562,9178 -282005,O=C1CCC(=O)N1CN(C(=O)c1ccco1)c1ccccc1,0,0.11277203,20532 -282006,Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O,0,0.48565364,3784 -282008,O=C(O)CCCCCN1C(=O)CCC1=O,0,0.054034863,23106 -282011,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.38568926,5996 -282013,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1OC,0,0.045660928,23196 -282033,O=C(NCCc1ccccc1)c1ccc(=O)oc1,0,0.16096586,16954 -282038,CC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.73289555,869 -282041,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.42072287,5142 -282047,c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,0,0.7874539,498 -282076,Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)sc1C,0,0.3789686,6187 -282082,CCOC(=O)COc1nc(Nc2ccccc2C)nc(N(C)C)n1,0,0.27978444,9649 -282098,CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.29717,8920 -282104,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)CC1,0,0.10785886,20860 -282121,COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)C,0,0.21094385,13311 -282134,C/C(Nc1ccc(F)cc1)=C(/C#N)C(N)=O,0,0.16971974,16248 -282136,CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12,1,0.89894736,80 -282154,O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1,0,0.1395719,18556 -282162,CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21,0,0.47425532,3990 -282169,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.20259817,13874 -282185,CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0,0.47542748,3968 -282225,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1,0,0.09792548,21456 -282227,N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1,0,0.37082258,6427 -282237,Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O,0,0.5996535,2118 -282241,CC(C)OC(=O)CSc1nnc(-c2ccncc2)n1N,0,0.09916303,21386 -282279,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.22097299,12710 -282287,CCC(=NCCCN(CC)CC)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.1793766,15522 -282300,COc1ccc(-n2c(O)c(C=NC3CC3)c(=O)[nH]c2=O)cc1,0,0.18882562,14842 -282319,CCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.2392745,11624 -282325,CCOc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1,0,0.2550979,10796 -282339,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2N)c1,0,0.09155666,21836 -282378,COc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1OC,0,0.41855404,5185 -282380,CCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.111661755,20603 -282397,CCC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.16016103,17013 -282399,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1C,0,0.102320105,21165 -282416,CCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12,0,0.39929408,5679 -282426,CCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.8126361,372 -282442,Cc1cccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1C,0,0.12710987,19457 -282445,CC(=NCCC1=CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.19113824,14668 -282452,O=C(c1cccs1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.13501234,18884 -282463,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccccc2)CC1,0,0.3438452,7235 -282465,Nc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1,0,0.30351254,8646 -282477,COc1cc(/C=N/n2nnnc2N)ccc1O,0,0.23564887,11841 -282491,Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.09465752,21662 -282495,COc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1,0,0.18714783,14958 -282500,COc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.14781512,17945 -282502,CCOC(=O)CNC(=O)C1(c2ccccc2)CCCC1,0,0.22389917,12530 -282523,Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.27749333,9765 -282575,C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1,0,0.43417692,4812 -282602,CCN(CC)CCCN=Cc1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O,0,0.045427922,23198 -282613,C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1,0,0.15905863,17099 -282622,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1,0,0.2075574,13564 -282628,COCCCn1c(=NC(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.9418497,19 -282632,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.23314637,11970 -282664,CC1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC(C)O1,0,0.1188162,20121 -282714,C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1,0,0.18203053,15321 -282715,CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,0,0.68663996,1228 -282720,CCC1(C)Cc2c(sc(NC(=O)CCC(=O)O)c2C#N)CO1,0,0.20011885,14045 -282723,CN(C)CCCNCCCCNC(=O)/C=N/O,0,0.2680122,10172 -282730,CCn1c(SCc2cccc(OC)c2)nnc1-c1ccco1,0,0.24584042,11263 -282736,COc1cccc(CN2CCCC(C(=O)N3CCCCC3)C2)c1OC,0,0.17993565,15484 -282766,C=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cccnc1,0,0.116740346,20277 -282781,COc1ccccc1C(O)P(=O)(OC(C)C)c1ccc(N(C)C)cc1,0,0.27233246,9990 -282789,O=C1C(=O)N(Cc2ccco2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.37353918,6343 -282799,Clc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1,0,0.38939264,5902 -282815,CC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.123675875,19716 -282827,COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1,0,0.49590313,3611 -282830,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1,0,0.07595163,22576 -282834,C=CCn1c(O)c(C(C)=Nc2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.1851457,15119 -282845,CCOC(=O)c1ccccc1N/C=C1\CCCC1=O,0,0.406745,5475 -282853,CSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.1622926,16855 -282878,Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(F)cc1)N2,0,0.18914291,14818 -282891,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1,0,0.3335364,7574 -282923,Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCCCC1,0,0.08317227,22281 -282924,CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.12971658,19261 -282931,CCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.10630102,20951 -282962,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)c(OC)c2)cc1,0,0.26563406,10287 -282970,COc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1,0,0.19425388,14442 -282971,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1Cl,0,0.16971709,16249 -282975,CCCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.1280531,19384 -282976,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O,0,0.14511758,18168 -282977,CC(=NCCN1CCCCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22041109,12751 -282989,CC(=O)c1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.1659406,16568 -283002,COc1ccccc1-c1nnc2sc(COc3ccccc3)nn12,0,0.31760263,8132 -283008,COc1ccc(OC)c(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1,0,0.22748995,12306 -283027,CCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21,1,0.8209165,338 -283029,Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.33656803,7470 -283051,Cn1c(SCc2ccccc2F)nnc1-c1cnccn1,0,0.17533734,15822 -283059,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.17910527,15550 -283100,CSc1nc(O)c(C2OC(=O)c3ccccc32)c(=O)[nH]1,0,0.42515346,5033 -283103,CCN(CC)CCCN=C(C)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.12672982,19488 -283106,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1,0,0.34913558,7066 -283123,COc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1,0,0.6830958,1249 -283131,CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.62961805,1739 -283137,CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.11348134,20480 -283146,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1CC1CCCO1,0,0.26833454,10151 -283157,O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12,0,0.45305878,4422 -283162,COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.59520817,2168 -283170,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)c(C)c1,0,0.16650257,16522 -283176,COC(=O)[C@H](C)NC(=O)NC1CCCc2ccccc21,0,0.13916562,18581 -283186,c1ccc2c(c1)oc1c(NCCN3CCOCC3)ncnc12,0,0.49637392,3606 -283194,COCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2,0,0.07140628,22716 -283200,CCCCCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.16136025,16926 -283219,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCOCC1,0,0.5873529,2257 -283220,O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1,0,0.4340977,4813 -283238,Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1,0,0.3505716,7028 -283240,CCc1ccccc1N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCC(C)C)[C@H]3C1=O,0,0.19693267,14255 -283269,CCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.14529185,18155 -283293,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)C3c2ccco2)cc1,0,0.60611534,2042 -283299,CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.5632297,2578 -283305,CCCCOCCCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.1328701,19044 -283318,CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.61391985,1931 -283325,CCc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.18952857,14792 -283334,COc1ccc2[nH]cc(C(=O)CN3CCC(C)CC3)c2c1,0,0.38903728,5907 -283336,COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.39795604,5709 -283354,Cc1cccc2cc(COC(=O)C(C)(C)C)c(=O)[nH]c12,0,0.39131615,5866 -283360,Cc1ccc2cc(COC(=O)c3ccncc3)c(=O)[nH]c2c1,0,0.24507266,11311 -283363,COC(=O)[C@H](C)NC(=O)NCc1ccco1,0,0.13253424,19061 -283364,CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.4980683,3587 -283392,OCCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1,0,0.8326163,291 -283402,COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12,0,0.43115813,4872 -283423,Cc1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc1,0,0.38273555,6080 -283438,N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCOCC1,0,0.44594723,4565 -283439,COc1ccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1,0,0.46507406,4169 -283446,COC(=O)[C@H](C)NC(=O)NCc1ccc(F)cc1,0,0.13322291,19022 -283457,O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.13253021,19062 -283463,O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccccc12,0,0.30862138,8467 -283518,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.40757447,5453 -283533,COC(=O)C(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)N1CCOCC1,0,0.072715744,22674 -283536,COc1ccccc1C(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.5387249,2944 -283541,CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)O,0,0.100037664,21330 -283562,Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1,0,0.673883,1337 -283569,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.31102204,8357 -283573,CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.57584965,2404 -283582,CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O,0,0.16723146,16465 -283593,CCCCOCCCNC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.16131353,16929 -283610,CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.7427655,793 -283612,CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.75443214,711 -283627,COc1cccc2[nH]c3c(=O)n(CCN(C)C)cnc3c12,0,0.27644745,9813 -283631,Nc1ccn(-c2ccccc2)c(=O)c1,0,0.3202487,8024 -283639,CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,1,0.87077856,157 -283654,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccccc1,0,0.3106066,8376 -283656,CCc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1,0,0.69048303,1189 -283685,CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.31030053,8393 -283701,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1,0,0.058686007,23027 -283702,CC(=O)CSc1ncnc2c1oc1ccccc12,0,0.37090856,6425 -283713,CC(C)c1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.4306254,4885 -283721,CCN(CC)CCn1c2ccccc2c2nc(C)sc21,0,0.48514307,3795 -283724,CCCCCOC(=O)C1[C@H]2C(=O)N(c3ccccc3CC)C[C@]23C=C[C@H]1O3,0,0.31858072,8090 -283738,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C,0,0.18291293,15274 -283745,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1cccnc1,0,0.84479535,245 -283756,CC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.14626539,18057 -283761,COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1,0,0.49288934,3658 -283792,CNC(=O)OCc1cccc(COC(=O)NC)n1,0,0.12722622,19449 -283798,Cc1cccn2c(=O)c3cc(C(=O)NC(C)C)c(=N)n(Cc4ccncc4)c3nc12,1,0.91068596,62 -283849,C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.3215168,7975 -283853,CCOC(=O)CC(=O)CSc1ncnc2c1oc1ccccc12,0,0.30966178,8430 -283929,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.31578758,8187 -283930,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccnc1,0,0.13557132,18844 -283953,CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccc(Br)c1,0,0.11154371,20612 -283960,CC1CN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC(C)O1,0,0.4226155,5096 -283967,CCCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.21154502,13280 -283973,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC1,0,0.16690345,16492 -284002,COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)C)c1,0,0.37489235,6314 -284048,CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1,0,0.35356307,6942 -284059,CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,0,0.41072088,5366 -284074,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1OC,0,0.27473685,9883 -284077,C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25077224,11012 -284078,CCOC(=O)CC1=Nc2ccccc2NC(=O)C1,0,0.21569762,13039 -284090,CN(C)CCNc1oc(COc2cccc(Cl)c2)nc1C#N,0,0.34649745,7165 -284092,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C)CC1,0,0.18000984,15477 -284093,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,0,0.14084293,18469 -284095,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.17175826,16100 -284097,Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1,0,0.3168893,8156 -284110,CCc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.43614486,4764 -284111,Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1,0,0.28669274,9342 -284126,O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccco1,0,0.5334173,3028 -284133,CCC(C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)OC,0,0.13775393,18692 -284138,COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)cc3)cc2c1,0,0.30382782,8637 -284146,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccco1,0,0.23634222,11801 -284152,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1,0,0.05952619,23009 -284164,Cc1ccc2[nH]c(=O)c(CNC(C)(C)C)cc2c1,0,0.32297656,7911 -284183,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1,0,0.19118236,14665 -284184,CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12,0,0.35234872,6981 -284193,CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1,0,0.119319834,20072 -284196,Cc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCOCC3)cnc12,0,0.34333462,7253 -284221,CCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.22681731,12344 -284241,Cc1ccc(-c2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3[nH]2)o1,0,0.656423,1470 -284246,O=S(=O)(CCCc1ccccc1)c1ncn[nH]1,0,0.40077582,5631 -284249,COc1ccc(CCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1OC,0,0.30140427,8730 -284251,O=C1[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1,0,0.5894397,2236 -284267,CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21,0,0.8943871,92 -284269,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1,0,0.15505236,17407 -284271,CCOc1ccccc1C(=O)N(C)Cc1cc2ccccc2[nH]c1=O,0,0.26574364,10284 -284273,Cc1nc2nc(SCC(N)=O)[nH]c2cc1Br,0,0.28448084,9443 -284296,CCN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21,0,0.6900409,1194 -284313,Nc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1,0,0.37136137,6411 -284323,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.18513274,15122 -284334,CN1C(=S)SC(C)(C)C1NO,0,0.3135587,8253 -284348,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1,0,0.25577483,10773 -284353,Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1,0,0.43046132,4890 -284361,CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Cc1ccc(OC)cc1,0,0.33465052,7538 -284373,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1,0,0.7402979,819 -284376,CCCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21,0,0.7667376,622 -284378,Cc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12,0,0.36562082,6577 -284379,COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC,0,0.51559246,3292 -284382,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1,0,0.17372319,15932 -284383,Cc1cccc2cc(COC(=O)c3cccnc3)c(=O)[nH]c12,0,0.22737706,12314 -284402,C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1,0,0.13419981,18942 -284403,CCCCN1C(=O)C(NC(C)=O)c2cc(Br)ccc21,0,0.15922737,17087 -284441,CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1,0,0.14534932,18149 -284444,CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)N(CC(N)=O)C(=O)C1,0,0.5062455,3439 -284465,COC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12,0,0.2523247,10943 -284468,COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1,0,0.37699273,6247 -284471,COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3,0,0.7684374,603 -284481,CCOCCCN=Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.4959071,3610 -284512,COc1ccccc1NC(=O)C1CC(=O)OC1c1ccccc1,0,0.19484799,14400 -284524,Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3)c2n1,0,0.4765412,3949 -284537,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(F)c2)N1CCCO,0,0.36005566,6751 -284546,COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1,0,0.76715046,613 -284609,O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(F)c2)N1CCO,0,0.38204953,6099 -284622,Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1,0,0.25728828,10683 -284632,CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.22345681,12564 -284671,O=c1c2[nH]c3cccc(Cl)c3c2ncn1Cc1ccncc1,0,0.34705126,7146 -284692,CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.19415987,14453 -284700,COc1ccc(-c2noc(CCC(=O)Nc3cccc(C)c3)n2)cc1,0,0.37512073,6304 -284703,Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.35016748,7041 -284712,COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1,0,0.7470249,766 -284748,Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21,0,0.9102238,63 -284774,CCOc1cccc(-c2nnc3sc(COc4ccc(OC)cc4)nn23)c1,0,0.29584262,8981 -284779,CC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,0,0.37072524,6431 -284786,Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1,0,0.62095785,1851 -284788,COCCN(CCOC)c1cc(C)c(C#N)c2nc3ccccc3n12,0,0.55011415,2769 -284831,CCOc1cccc(-n2nnnc2-c2ccc(OC)cc2)c1,1,0.42872307,4940 -284854,COC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)[nH]n2c1=O,0,0.21124953,13294 -284859,CCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.23514706,11872 -284864,COc1cc(-c2nnc3sc(Cc4ccc(Cl)cc4)nn23)cc(OC)c1OC,0,0.62495136,1795 -284888,Cc1ccc2nc3c(cc(C(=O)NCCCn4ccnc4)n3C)c(=O)n2c1,1,0.7315312,880 -284898,Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1,0,0.6395704,1624 -284914,COc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC,0,0.45838597,4300 -284948,COC(=O)c1ccc(OCCN2C3=NCCN3c3ccccc32)cc1,0,0.41857588,5184 -284965,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.14921342,17852 -284968,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)[nH]1,0,0.29927197,8833 -284983,COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OC(C)C,0,0.63773334,1638 -284985,CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1,0,0.5719201,2453 -284999,CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.112176605,20567 -285032,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(Cl)cc1,0,0.53101444,3071 -285037,CCCCn1nnnc1NCc1cc(OC)c(OC)cc1OC,0,0.27920398,9681 -285060,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.1097726,20738 -285125,Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.6898995,1197 -285139,CCCCCCc1ccc(OCC(=O)O)cc1OCC(=O)O,0,0.2841881,9459 -285164,CC(C)OCCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.07741285,22522 -285172,Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1,0,0.22737025,12316 -285174,Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccccc1F,0,0.3260894,7805 -285188,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n1C,0,0.21799335,12907 -285215,CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)CC(C)O1,0,0.34173894,7303 -285221,O=C1NC(c2cc3c(cc2Cl)OCO3)Oc2ccccc21,0,0.7101644,1023 -285237,COc1cccc(-c2noc(-c3cccnc3)n2)c1,0,0.27211,9998 -285255,COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.51272374,3344 -285277,Cc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.43696055,4748 -285299,Cc1ccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc1,0,0.1762075,15758 -285319,COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O,0,0.111017115,20642 -285354,Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)cc1,0,0.46652684,4140 -285370,COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13946006,18564 -285397,Cc1c2c(nc3nc4ccccc4n13)CC(C)(C)CC2=O,0,0.35413098,6924 -285406,CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.45609665,4356 -285419,O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2,0,0.21989341,12775 -285444,CCOCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19546124,14353 -285461,COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.49026698,3703 -285479,Cc1cc(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl,0,0.43888888,4714 -285507,Cc1c(Cl)cccc1NC(=O)CC1SCCNC1=O,0,0.119837776,20027 -285522,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC(=O)c2ccccc2)n(C)c1=O,0,0.11766698,20207 -285541,CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,0,0.55882597,2633 -285547,CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1,0,0.088720895,21992 -285576,CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.13335027,19010 -285578,COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1,0,0.27432483,9902 -285619,Cc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)N(C)c2ccccc21,0,0.31817785,8108 -285636,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c(OC)c1OC,0,0.5672451,2525 -285656,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.31725714,8141 -285658,CCn1nnc(NC(=O)c2cccnc2)n1,0,0.19501588,14385 -285675,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.32117364,7983 -285695,CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21577649,13034 -285710,COc1ccccc1OCCn1c(CO)nc2ccccc21,0,0.35562962,6881 -285722,CCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C,0,0.26048517,10524 -285744,Cc1ccc(SCc2cc(=O)[nH]c(N3CCCCC3)n2)cc1,0,0.23549905,11851 -285759,CCOc1ccc(-c2noc(CCC(N)=O)n2)cc1OCC,0,0.15028618,17772 -285764,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21,0,0.25073627,11015 -285794,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccc(C)cc4)nc3oc2c1,0,0.5066959,3434 -285800,COc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.26432353,10353 -285834,CC1=CC(C)(C)N=C(NC#N)N1,0,0.27965304,9656 -285857,CCOC(=O)N1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1,0,0.23760693,11720 -285867,C=CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21,0,0.29660127,8939 -285870,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1,0,0.16070317,16974 -285873,CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,0,0.28129807,9567 -285878,Cc1ccc(N2CCCCn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1,0,0.15156357,17682 -285885,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1,0,0.4154581,5255 -285886,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1,0,0.519829,3242 -285893,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O,0,0.49521774,3623 -285911,Cc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.5106705,3373 -285918,COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1,0,0.44819573,4511 -285932,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0,0.20807986,13516 -285968,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C)cc4)cc3)c2c(OC)c1OC,0,0.8614667,177 -285981,Cc1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1,0,0.8756351,139 -285987,COc1ccccc1[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1CO,1,0.9190908,46 -286009,O=C1C[C@@H]2CCN3C(=O)CCC[C@@H]([C@H]23)[C@@H]1Cc1ccccc1,0,0.26401344,10369 -286018,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1,0,0.5210413,3216 -286025,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1,1,0.91720057,52 -286037,CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.36151785,6708 -286049,COc1cc2oc(=O)cc(-c3cccc(-c4cccc(C)c4)c3)c2c(OC)c1OC,0,0.8796786,128 -286064,COc1cc2c(c(OC)c1OC)C(c1ccc(C)cc1)CC(=O)O2,0,0.66762704,1381 -286067,COc1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1,0,0.8675023,160 -286088,CC(=O)c1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1,0,0.831996,293 -286089,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC,0,0.8264782,315 -286102,Cc1cc(C)c2c(c1)OC(=O)CC2c1ccccc1C,0,0.5833464,2312 -286108,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1,0,0.51732516,3273 -286111,CCOC(=O)C1=C(C)c2ccccc2OC1(C)C(=O)OCC,0,0.26366925,10390 -286128,O=C1C[C@@H]2CCN3C(=O)CCC[C@@H]([C@H]23)[C@H]1Cc1ccccc1,0,0.26401344,10370 -286151,COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl,0,0.44608307,4561 -286155,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,1,0.5105317,3377 -286164,Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2,0,0.6829579,1250 -286173,Cc1ccc(C(=O)NC(Cc2cccc(F)c2)C(=O)O)cc1,0,0.22732507,12319 -286211,CNc1ncnc2c1ncn2-c1ccccc1,0,0.35950792,6776 -286212,CN(C)c1ncnc2c1ncn2-c1ccccc1,0,0.37055898,6438 -286224,CC1=CC(=O)C(C(C)=Nc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.35358518,6939 -286231,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)C(O)c2ccccc2)cc1,0,0.79068184,485 -286234,O=C1CN(N=Cc2ccco2)C(=O)N1,0,0.13121907,19158 -286243,O=C(NNC(=O)c1ccncc1)Nc1ccc(Br)cc1,0,0.102382906,21162 -286244,COc1ccccc1NC(=O)NNC(=O)c1ccncc1,0,0.07023574,22755 -286258,COc1ccc(C(CCc2cc(OC)c(OC)c(OC)c2)NC(C)=O)cc1,0,0.5288747,3101 -286277,OC1(c2ccccc2)CC(c2ccccc2)c2ccccc2O1,0,0.73239905,874 -286294,O=C(O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.5249954,3159 -286306,O=C1C=Cc2cccc3ccc(O)c1c23,0,0.54336786,2880 -286330,OC(CNCc1ccccc1)c1ccc(Cl)cc1,0,0.4286229,4942 -286361,Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)n1,0,0.17989124,15490 -286396,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.44290432,4616 -286402,O=C1CCN(Cc2ccccc2)C(=O)N1,0,0.14613664,18071 -286417,CCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.3484503,7091 -286425,COc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.5850079,2286 -286432,c1ccc(CCc2ccccn2)cc1,0,0.22050981,12744 -286437,N#CC(CCc1ccccn1)c1ccccc1,0,0.2038204,13790 -286441,CCOC(=O)C(CCc1ccccn1)c1ccccc1,0,0.31824157,8100 -286458,C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.17232883,16045 -286460,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O,0,0.39766884,5715 -286516,CC(C)Cn1cnc2c(SCc3ccc(Cl)cc3)nc(N)nc21,0,0.563941,2571 -286521,COC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.13587853,18816 -286558,COC(=O)C[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OC,0,0.10661595,20938 -286559,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.07602736,22571 -286629,CC(C)[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.26955912,10097 -286640,CN[C@@H](C)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.25690177,10702 -286647,CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.7378584,834 -286659,Cc1c(Cl)cc(C(C)C)c(O)c1CN1CCOCC1,0,0.3753786,6297 -286669,CC(/C=C/c1ccc(O)cc1)=NNc1ccccc1,1,0.653477,1491 -286670,COc1cc(/C=C/C(C)=NNc2ccccc2)ccc1O,1,0.73273444,870 -286675,O=C1NC(CCO)C(=O)NC1CCO,0,0.1722081,16054 -286689,CC1CN(Cc2ccco2)C(=S)NC1=O,0,0.20333648,13821 -286699,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.4007173,5635 -286706,CN(C)c1ccc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc1,0,0.7856857,519 -286727,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC,0,0.22765703,12293 -286731,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1,0,0.09012519,21918 -286734,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.7539876,715 -286735,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1,0,0.32943818,7708 -286743,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.2841603,9461 -286751,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.093642645,21722 -286753,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.069345705,22781 -286773,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(CCc4ccccc4)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC,0,0.40631306,5484 -286787,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18447317,15167 -286806,O=C(O)CCC(=O)NCCn1c(-c2ccccc2)csc1=Nc1ccccc1,0,0.13217284,19089 -286815,Cc1cc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2cc1C,0,0.7502106,743 -286816,Cc1ccc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(=O)[nH]c2c1C,0,0.11108152,20638 -286817,Cc1cc(C)c2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1,0,0.693752,1160 -286822,CCc1cc2ccccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.28745928,9316 -286824,COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1,0,0.5449279,2851 -286838,CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C,0,0.18679518,14998 -286840,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC,1,0.6020935,2092 -286856,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,0,0.18949988,14798 -286866,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.13388036,18973 -286872,CC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.28439417,9451 -286880,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.8120757,374 -286911,CCOc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.27726856,9776 -286920,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,0,0.3863382,5981 -286927,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1,1,0.4242904,5055 -286989,O=C(Cc1cccs1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.3527385,6967 -287005,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1O,0,0.17689736,15696 -287010,COc1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@@H]2O)cc1,0,0.2598606,10556 -287016,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1,0,0.22495455,12467 -287026,NC(=O)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1,0,0.20847729,13485 -287036,CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)NC1C,0,0.3362333,7479 -287047,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc2ccccc2c1,0,0.27501017,9870 -287057,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccccc1,0,0.1723595,16043 -287058,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1cccc(OC)c1,0,0.18767923,14934 -287062,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1,0,0.41240266,5318 -287075,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1,0,0.2859923,9379 -287098,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.1015445,21226 -287104,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.16606143,16558 -287108,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.1864438,15032 -287134,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.35931867,6786 -287167,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12624972,19518 -287173,CCCCN(CC)C(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.19012983,14731 -287240,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.27407426,9916 -287257,O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.34623975,7172 -287266,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.11838562,20149 -287289,NC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2,0,0.76335984,642 -287293,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1,0,0.21916856,12819 -287310,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1,0,0.7030252,1078 -287319,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1,0,0.17779084,15637 -287328,Cc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1,0,0.5087173,3398 -287350,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.05814542,23040 -287351,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.1257641,19549 -287364,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.060156614,22995 -287373,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.10257562,21150 -287384,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.18779708,14926 -287386,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1355806,18843 -287387,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1566898,17280 -287447,O=S1(=O)c2ccc(Br)cc2N2CCC[C@H]2CN1Cc1ccccc1,1,0.39680693,5733 -287462,CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4,0,0.24029924,11560 -287477,CCCCCCCCNCCS(=O)(=O)NN1CCOCC1,0,0.37455383,6322 -287490,COc1ccc2c(c1)CN(C)S(=O)(=O)c1ccccc1-2,0,0.34083495,7333 -287510,O=S(=O)(N[C@H](CO)c1ccccc1)c1ccc(Br)cc1F,0,0.3046152,8615 -287518,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21,0,0.62830734,1750 -287533,O=C1c2ccccc2C(=O)N1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1,0,0.2989077,8853 -287561,CN(C)C(=O)c1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.4240049,5062 -287566,Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccccc4)n(Cc4ccco4)c3nc12,1,0.9713291,1 -287599,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.1909798,14679 -287613,CN(C)C=Nc1c(Br)cc(Br)c2nonc12,0,0.55433774,2690 -287620,CC(C)OCCCn1c(=NC(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21,0,0.9281417,35 -287625,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c2ccccc21,0,0.8026508,419 -287626,CSCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.059983246,22998 -287627,Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21,0,0.67401475,1336 -287642,CC(C)NC(=O)N1CCOCCOCCN(C(=O)NC(C)C)CCOCCOCC1,0,0.10999537,20717 -287657,CC(C)NCc1c(O)c(Br)cc2oc3c(c12)CCCC3,0,0.66026413,1432 -287669,COc1ccc(Cn2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1,0,0.15349066,17521 -287727,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,1,0.54727995,2814 -287730,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.0753734,22595 -287765,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.7216377,956 -287773,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.36012816,6748 -287834,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21,0,0.12019256,20006 -287837,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C(=O)OC)cc3)N21,0,0.115961134,20330 -287854,COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@](Cc4ccccc4)(C(=O)OC)N23)cc1,0,0.11479207,20399 -287876,N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1,0,0.48709184,3757 -287899,O=C(Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2)C(F)(F)F,0,0.56851006,2511 -287901,c1ccc2c(c1)-c1ccccc1C2N1CCOCC1,0,0.481454,3849 -287906,COC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.32455418,7846 -287928,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.5627862,2581 -287932,O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O,1,0.5442779,2863 -287934,COc1cc(NCCCCCCN)c2ncccc2c1OC,0,0.7545105,710 -287936,CN(Cc1ccccc1)CC(O)CN(C)Cc1ccccc1,0,0.42581117,5011 -287937,OCCN1CCN(CCO)C1=S,0,0.19138241,14647 -287938,Nc1nc(-c2ccccc2Cl)cs1,0,0.3131426,8267 -287945,Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1,0,0.2355437,11848 -287990,O=C1CCCc2c1ccc1ccccc21,0,0.45463064,4384 -288000,O=c1c2ccccc2sc2ccccc12,0,0.5853935,2279 -288006,CC1CCC(O)(C(C(=O)O)c2ccccc2)CC1,0,0.23646097,11791 -288011,OC(c1ccccn1)C(O)c1ccccn1,0,0.21489157,13074 -288028,O=C1NC(=O)C2(CCCCC2)N1,0,0.17809732,15619 -288052,Cc1ccc(OC(=O)CCC(=O)Oc2ccc(C)cc2C)c(C)c1,0,0.42880198,4937 -288075,Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.22239742,12622 -288079,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.091150634,21856 -288091,CCC1S/C(=N/S(=O)(=O)c2ccc(N)cc2)NC1=O,0,0.23478353,11887 -288094,Cc1cc(=O)c(C(=O)O)c(C)n1-c1ccccc1,0,0.1326644,19055 -288097,COC(=O)C1(C(=O)OC)C(C(=O)c2ccccc2)C1c1ccccc1,0,0.2676382,10197 -288111,CNc1nc(Cl)nc2c1ncn2-c1ccccc1,0,0.49581033,3613 -288114,CN(c1ccccc1)c1ncnc2c1ncn2C,0,0.38007754,6159 -288122,CSc1ncnc2ncn(C)c12,0,0.26002905,10546 -288128,NC(=O)c1ccsc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1338219,18975 -288152,Cc1ccc(S(=O)(=O)N(C)CCN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.28112566,9575 -288160,CC(C)CC1(CCc2ccccc2)C(=O)NC(=O)NC1=O,0,0.20293392,13845 -288211,CC1(C)OC1(C#N)c1ccccc1,0,0.282421,9525 -288227,O=[N+]([O-])c1ccc(S(=O)(=O)NN=CCCc2ccccc2)cc1,0,0.2777508,9751 -288230,CC(=O)Nc1ccc(S(=O)(=O)NN=CCCc2ccccc2)cc1,0,0.24669129,11218 -288256,O=C(O)c1ccc(N=C2c3ccccc3-c3ccccc32)cc1,0,0.74007696,822 -288264,O=[N+]([O-])c1ccccc1C(O)Cc1ccccn1,0,0.17695418,15693 -288271,CCOC(=O)C1(c2ccccc2)CCN(CC(O)c2ccc(NC(C)=O)cc2)CC1,0,0.2951142,9012 -288302,O=C(CC(Nc1ccccc1)C(=O)O)c1ccccc1,0,0.38317773,6069 -288329,O=C(O)c1cc(N2CCCCC2)nc2ccccc12,0,0.22190422,12647 -288395,Cc1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.2514793,10975 -288402,COC(=O)C1C2c3ccccc3C(c3ccccc32)C1(C)C(=O)OC,0,0.31691062,8155 -288427,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2=O,0,0.23558846,11845 -288440,CC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12,0,0.41314784,5300 -288457,O=C(C=Cc1cccc(Cl)c1)c1ccccc1,1,0.90432876,70 -288487,O=C(CSCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O,1,0.6397141,1622 -288507,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.15248062,17611 -288511,CC1(C)C(CC(=O)O)CC1C(=O)O,0,0.15153281,17683 -288535,O=C(NNC(=O)OCc1ccccc1)OCc1ccccc1,0,0.23648529,11789 -288584,CCCCC1(CCC)C(=O)NC(=S)NC1=O,0,0.15365073,17506 -288588,c1coc(-c2nc3ccccc3s2)c1,0,0.43930876,4701 -288609,CCS(=O)(=O)c1ccc(C=NNc2nc3ccccc3o2)cc1,0,0.5304494,3081 -288616,CCCNc1ncnc2[nH]ncc12,0,0.21894117,12831 -288624,CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,0,0.70519036,1066 -288627,CN(C)c1ncnc2[nH]ncc12,0,0.17155997,16118 -288642,COc1cc(C(=O)NCCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.2924538,9097 -288664,CCCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.1003396,21312 -288666,COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2,0,0.29149237,9151 -288680,CCCC1OC(c2ccco2)OCC1CC,0,0.4123342,5320 -288684,c1ccc(OCCOCCOc2ccccc2)cc1,0,0.376002,6272 -288688,O=C(NC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.19260135,14559 -288710,CC(=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0,0.2641433,10364 -288744,CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=CCO,0,0.5089906,3394 -288803,Cc1ccc2nc(-c3ccc(NC(=S)NCC(C)(C)CN(C)C)cc3)sc2c1,1,0.7334252,864 -288826,O=S(=O)(N[C@H](CO)Cc1ccccc1)c1ccc(Br)cc1F,0,0.332581,7613 -288828,CCOC(=O)c1cc2c(cn1)[C@H](CCO)NC2,0,0.18095823,15410 -288829,C[C@H]1CN[C@@H](CCO)/C1=C\c1ccccc1,0,0.35328808,6953 -288835,CC(C)(C)S(=O)(=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO,0,0.25627905,10741 -288851,C=C1[C@H](C)CN(S(=O)(=O)C(C)(C)C)[C@H]1CCO,0,0.2299106,12179 -288870,C=C(CCO)C1=CCN(S(=O)C(C)(C)C)[C@H]1CCO,0,0.117946476,20184 -288895,Nc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-],0,0.4654966,4159 -288897,CC(=O)Nc1ccc2c(c1Br)Cc1ccccc1-2,0,0.6055439,2044 -288903,CC(=O)Nc1cc2c3c(cccc3c1)-c1ccccc1-2,1,0.7660541,626 -288923,CCOc1ccccc1C=NN1CCCCCC1,0,0.22029094,12755 -288928,CCCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.14926773,17846 -288935,Clc1ccc(C=NN2CCCCCC2)cc1Cl,0,0.2999645,8792 -288951,N#Cc1ccc(C=NN2CCCCCC2)cc1,0,0.17428283,15888 -288963,CCOC(=O)C1C(=O)NC(C(=O)OCC)(C(=O)OCC)C1C(C)CC,0,0.15068623,17749 -288969,c1ccc(-c2ccncn2)cc1,0,0.25272143,10916 -288970,COc1ccc2c(c1)C(c1ccc(N(CCCl)CCCl)cc1)=NCC2,1,0.78641605,508 -289002,CCC1(CC(C)c2ccccc2)C(=O)NC(=O)NC1=O,0,0.18691155,14987 -289080,O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1,0,0.5768745,2394 -289092,CC(O)CNc1nc(N)[nH]c(=O)c1N=Nc1ccccc1,0,0.2394447,11612 -289113,Cc1ccc(C(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.22977169,12189 -289115,Cc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.28352165,9487 -289143,CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC,0,0.41360673,5289 -289161,CCSc1nc2nccnc2c(=O)[nH]1,0,0.23423696,11919 -289175,NC(=S)NN=C1CCSCC1,0,0.17644264,15738 -289179,CCN(CC)CCOCCn1c(C)ccc1C,0,0.2345376,11903 -289190,Cc1cccc(N2CCN(CC(O)COc3ccccc3)CC2)c1,0,0.2958515,8980 -289191,COc1ccc(OCC(CO)N2CCN(c3ccccc3)CC2)cc1,0,0.34241518,7287 -289239,Cc1cccc(N2CCN(C(=S)c3ccc4c(c3)OCO4)CC2)c1,1,0.568657,2509 -289247,O=[N+]([O-])c1ccccc1Nc1cccc(F)c1,0,0.3896272,5900 -289273,Cc1cccc(OCc2ccccc2)n1,0,0.24820364,11145 -289275,Cc1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1,0,0.4778025,3929 -289280,CCOC(=O)C1CCCC12Nc1cccc3cccc(c13)N2,0,0.17893015,15567 -289298,Cn1c(N)cc(=O)n(C)c1=S,0,0.16701743,16481 -289309,Cn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O,0,0.18542978,15101 -289334,Cc1ccc(S(=O)(=O)NOCc2ccccc2)cc1,0,0.28525466,9413 -289347,Cc1ccnc(N=O)c1,0,0.22134759,12687 -289371,Cc1cccc(CNc2ncnc3[nH]ncc23)c1,0,0.44570345,4572 -289375,Cc1ccc(CNc2ncnc3[nH]ncc23)cc1,0,0.45116082,4457 -289379,COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC,0,0.5419088,2898 -289416,CCCN1CCC(=O)NC1=S,0,0.15667228,17283 -289431,Cc1cn(C2CCCCC2)c(=O)[nH]c1=O,0,0.13991565,18538 -289433,CC1CN(Cc2ccccc2)C(=O)N(c2ccccc2)C1=O,0,0.23374885,11942 -289465,CC1=CC(C)(C)NC(=S)N1c1cccc(Cl)c1,0,0.32388312,7866 -289489,CSc1nc(Cl)c(Br)c(N2CC2)n1,0,0.38475886,6026 -289518,COc1cc(O)c(C(=O)CC(=O)c2ccncc2)c(OC)c1,0,0.16748518,16440 -289526,Cc1cc(C)c(C(=O)c2cccs2)c(C)c1,0,0.43192345,4860 -289546,O=C(O)c1ccccc1C=NNc1ccc([N+](=O)[O-])cn1,0,0.36250675,6680 -289562,O=C(NN=Cc1ccccc1O)C(=O)NN=Cc1ccccc1O,0,0.73040867,886 -289580,COc1c(C=NNC(N)=O)c(OC)c(OC)c2c1CCO2,0,0.44950622,4484 -289600,Cc1ccc(-c2csc(N)n2)cc1,0,0.35899875,6795 -289603,COc1ccc(O)c(C(=O)CC(=O)c2cccnc2)c1,0,0.19988981,14060 -289618,CC1CCCN(CCC(=O)c2ccccc2)C1,0,0.79796827,444 -289622,CCOc1ccc(C2OCCC(C)O2)cc1OC,0,0.25755623,10670 -289634,O=C(CCCc1ccccn1)c1ccccc1,0,0.19644873,14284 -289644,CC(SC(C)C(=O)NN=Cc1cccc(Cl)c1)C(=O)NN=Cc1cccc(Cl)c1,1,0.6261787,1774 -289650,Cn1nc(C(=O)O)c(=O)n(C)c1=O,0,0.09382176,21711 -289660,NP(=O)(Nc1ccccc1)Nc1ccccc1,0,0.34147182,7311 -289699,CCS(=O)(=O)CCSP(=O)(OC)OC,0,0.15527515,17396 -289701,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0,0.19340858,14510 -289718,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.175536,15811 -289923,COC(=O)c1cc2c([nH]c1=O)CCCC2=O,0,0.3051656,8590 -289928,COc1ccc(C2CC(=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3052866,8583 -289943,O=C1c2ccccc2C(=O)N1c1nccs1,0,0.30410856,8631 -290053,CC12CCC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.12443693,19658 -290063,Cc1cc(C)c(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1,0,0.28106037,9579 -290078,Clc1ncnc2[nH]ccc12,0,0.20956515,13407 -290117,COC1OC(CO)C(N=C(C)C)C1O,0,0.32589668,7811 -290118,Cc1cc(C)cc(C(=O)N2CCCCC2)c1,0,0.1879107,14915 -290134,CC(C)C1(C2CCCC2)NC(=O)NC1=O,0,0.2606592,10512 -290152,Cc1ccc(C(=O)N2CC2C)cc1,0,0.2241527,12511 -290155,CCOC(=O)Sc1nc2ncncc2[nH]1,0,0.15926565,17084 -290164,Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.66971785,1365 -290165,CC(=O)Nc1c(Cl)c(Cl)c2c(c1Cl)C(=O)c1cc(Cl)ccc1-2,0,0.6909068,1186 -290170,CC(=O)C1CCC2(O)C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.37843487,6203 -290183,NC(=S)NN=C(c1ccc(F)cc1)C1CC1,0,0.2063657,13638 -290186,COc1ccc(C(=O)C2CC2)cc1,0,0.22467847,12482 -290190,O=C(NN=Cc1ccc(Cl)cc1Cl)C1CC1,0,0.20293854,13844 -290200,O=C(O)C1CC(C(=O)O)SS1,0,0.22750954,12304 -290207,O=C(NN=Cc1ccc2c(c1)OCO2)C1CC1,0,0.17524749,15831 -290221,CNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.19392408,14475 -290223,CCNC1(C#N)CCN(Cc2ccccc2)CC1,0,0.24955377,11076 -290237,Nc1cc2c(cc1Br)-c1ccc(F)cc1C2=O,0,0.79950815,432 -290253,CCOC(=O)c1nn(C)c2[nH]c(=O)n(C)c(=O)c12,0,0.098569945,21414 -290275,O=C1CCC(c2ccc3ccccc3c2)O1,0,0.46979105,4070 -290319,Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.38204464,6101 -290372,CC1C(C)N(C(=O)CCl)c2ccccc2N1C(=O)CCl,1,0.84854096,227 -290395,CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.48168242,3846 -290407,Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1,0,0.25333732,10882 -290413,N#Cc1ccc(C(=O)N2CCC3CC2c2cc(-c4ccc(F)cc4)ccc23)cc1,0,0.65193015,1507 -290428,CC(C)(C)C(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.31084144,8365 -290433,Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.55015504,2768 -290437,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,0,0.5533108,2710 -290456,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.4252502,5028 -290458,CCN(CCc1ccccc1)c1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1,0,0.686709,1227 -290490,COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)C(=O)C(C)(C)C)[C@H]([C@H](C)O)C(=O)N2CC3)cc1,0,0.40882125,5416 -290503,CCN1CCN(CC(O)COc2ccc(C)c(C)c2)CC1,0,0.20009457,14047 -290511,N#Cc1ccc(N)cc1OCCCN1CCCCC1,0,0.40097672,5627 -290514,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.37248406,6370 -290526,CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.14269367,18350 -290535,CCCN=C1N(CC)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N12,0,0.07686792,22545 -290544,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2C1=NC1CCCCC1,0,0.104500905,21038 -290553,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2C1=NCc1ccccc1,0,0.19244222,14573 -290555,O=S(=O)(O)c1ccc(Cl)c(Cl)c1,0,0.3396531,7375 -290559,O=C(O)CC(C(=O)O)C(c1ccccc1)c1ccccc1,0,0.21274796,13207 -290584,COC(=O)C[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC,0,0.07639005,22558 -290614,CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12,0,0.4598361,4272 -290622,COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,1,0.8331338,290 -290642,CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)OC1C(O)CO,0,0.19566104,14337 -290660,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C(O)C(C)O1,0,0.40484482,5524 -290754,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1,0,0.16948475,16265 -290820,CC(=O)Nc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1,0,0.3961528,5754 -290826,O=C(O)c1ccccc1C=NNc1ccccn1,0,0.22600296,12397 -290858,CCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C,0,0.20555699,13690 -290940,CSCCC1NC(=O)C(C(C)=Nc2ccccc2)=C1O,0,0.24914806,11099 -290944,O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccccc12,0,0.50066787,3542 -290961,C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1,1,0.6418579,1601 -290967,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,0,0.714453,997 -290991,CC1([N+](=O)[O-])COP(=O)(NCc2cccnc2)OC1,0,0.21230575,13233 -290994,CN(C)c1ccc(C=NNC(=O)c2cccnc2)cc1,0,0.26786047,10179 -291013,CCn1c(N)cc(=O)[nH]c1=S,0,0.10176806,21204 -291037,CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,1,0.5017186,3526 -291043,N=c1nc2n(cc1F)C1OC(CO)C(O)C1O2,0,0.31743753,8135 -291061,O=C(O)C1OC1(c1ccccc1Cl)c1ccccc1Cl,0,0.43444976,4805 -291066,COC1=C(Br)C(=O)c2ncccc2C1=O,1,0.5633033,2576 -291077,COC(=O)c1ccc2cc(OC)cc([N+](=O)[O-])c2n1,0,0.4246729,5044 -291098,Cc1ccc2nc(Cl)cc(=O)n2c1,0,0.25769177,10662 -291110,CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,0,0.2274842,12307 -291121,CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1,0,0.78754205,497 -291123,O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1,1,0.8141519,368 -291138,CCOC(=O)c1[nH]c2c(OCC)nc(OCC)nc2c1Br,0,0.51918906,3253 -291165,Nc1nc(-c2ccccc2)c(CCCOc2ccc(NC(=O)CBr)cc2)c(=O)[nH]1,0,0.66748583,1383 -291183,CC(Cc1ccccc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.124820046,19632 -291207,CC(C)C(Cl)=NOC(=O)Nc1ccc(F)cc1,1,0.29035777,9199 -291225,COCOC1CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C,0,0.55546707,2677 -291241,CCOC(=O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O,0,0.39361733,5817 -291256,O=C(O)CCC(=O)OCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl,0,0.31331384,8259 -291324,O=C1CC(=O)N(Cc2ccccc2)C(=O)N1,0,0.16410571,16721 -291353,CNc1nc(=O)n(C2CCCO2)cc1C,0,0.15614977,17319 -291406,c1ccc(CN2CCOCC2)nc1,0,0.16262439,16835 -291414,O=C1NC(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1,0,0.21722294,12953 -291416,CC(=O)Nc1ccc(S(=O)(=O)NC2(c3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.26503098,10319 -291418,CN1C(=O)N(C)C(=O)C(NS(=O)(=O)c2ccc(N)cc2)(c2ccccc2)C1=O,0,0.30116782,8741 -291432,CCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.34701318,7147 -291446,CC1CNCCN1c1ccc(Cl)cc1,0,0.26522726,10309 -291453,CCCCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1,0,0.13807698,18675 -291456,CC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1,0,0.1462605,18058 -291485,N=NC(=O)c1ccccc1Nc1c(O)[nH]c2ccccc12,0,0.6124803,1950 -291502,Cc1ccc(NC(=O)c2ncn(CCCNCc3ccccc3)n2)cc1C,0,0.26985684,10083 -291504,Cc1ccc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.54928774,2780 -291516,COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC,0,0.5697929,2492 -291517,Cc1ccc(NC(=O)c2ncn(CCCNCC(C)c3ccccc3)n2)cc1C,0,0.25780562,10657 -291548,CNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)cc1,0,0.07411892,22635 -291567,COc1cc2c[n+](C)c3c4ccccc4ccc3c2cc1OC,0,0.82852143,307 -291583,O=C1C=CC(=O)c2c(O)c(N3CCN(CCOCCO)CC3)c(Br)c(O)c21,0,0.5533274,2709 -291595,CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1,0,0.6543762,1486 -291603,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,0,0.7917471,479 -291608,CN(C)CC1CCC/C(=C/c2ccc(Cl)cc2)C1=O,1,0.7891762,489 -291622,CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12,0,0.6108329,1979 -291633,CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccc(Cl)cc2)[n+]3C)cc1,0,0.858019,194 -291634,Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C,0,0.8736628,147 -291635,O=S(=O)(O)C(=Cc1ccccc1)c1ccccc1,0,0.58569336,2275 -291636,COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1,0,0.4988308,3570 -291637,COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1OC,0,0.6046159,2059 -291645,C[N+](C)(CCOc1ccccc1)Cc1ccccc1,0,0.4379724,4727 -291684,CN(C)CCC(c1ccccc1)c1ccccn1,0,0.2194594,12797 -291691,N[C@@H](Cc1ccc(F)cc1)C(=O)O,0,0.17603797,15774 -291692,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.2882401,9293 -291731,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0,0.1590898,17098 -291737,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.17855924,15589 -291747,CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.2096206,13402 -291748,CC(C)C[C@@H](CNCC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.1849104,15131 -291755,CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@H](C[NH3+])CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.17536466,15820 -291758,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.23286694,11997 -291765,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C,0,0.27014866,10072 -291766,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.20808592,13514 -291775,COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)NC3Cc1ccc(O)cc1,0,0.80428374,409 -291788,OCC1OCOC2C(CO)OCOC12,0,0.2824989,9522 -291797,O=C(NCc1ccccc1)c1ccccc1,0,0.21218388,13241 -291808,O=C(O)c1cc(=O)[nH]c2ccccc12,0,0.0969282,21519 -291822,C[n+]1cccc(C(=O)O)c1,0,0.1274763,19433 -291828,F[B-](F)(F)COc1ccccc1,0,0.22062024,12736 -291830,Cc1cc(C=O)sc1[B-](F)(F)F,0,0.33026016,7678 -291837,Cn1cnc2nc[nH]c2c1=O,0,0.21394204,13135 -291839,CC(=O)c1c(O)cc(O)cc1O,0,0.27692407,9789 -291855,Clc1ccccc1C=NNc1ccccn1,0,0.256061,10757 -291873,O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO,0,0.6168757,1904 -291899,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.16536812,16618 -291952,CN(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.2041019,13770 -291968,CC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C3C(=O)CC21C,0,0.27670765,9801 -291976,Nc1cc2[nH]c(=O)c3ccccc3c2cc1Br,0,0.7033802,1074 -291998,COc1ccc(NP2(=O)OCC(C)(N)CO2)cc1,0,0.276809,9793 -292004,CC1([N+](=O)[O-])COP(=O)(Nc2ccc(Cl)cc2)OC1,0,0.3346621,7537 -292005,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1,0,0.24191241,11465 -292029,CCOc1ccccc1C=NNC(=O)c1cccc2ccccc12,0,0.7097322,1027 -292034,O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1cccc2ccccc12,0,0.7164512,989 -292072,CCOC(=O)C1=NNC(C(=O)O)C1c1ccccc1,0,0.14078552,18471 -292088,COC(=O)c1cccc2c(C(=O)O)cc(-c3ccccc3)nc12,0,0.39102268,5867 -292126,Nc1nc(N)nc(-c2cccc(Br)c2)n1,0,0.4858295,3780 -292153,CCOc1ccccc1C=NN=Cc1ccccc1O,0,0.6986277,1112 -292158,O=[N+]([O-])c1ccccc1C=CC=NN=Cc1ccccc1O,0,0.7029538,1079 -292187,COc1cccc(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.21887842,12834 -292196,CN1CCC(C(=O)C(=O)O)C1=O,0,0.1777739,15639 -292219,CCCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.16095252,16955 -292220,CCC1(c2ccccc2)C(=O)NC(=S)NC1=O,0,0.19981144,14066 -292231,CC=C(C)C1(CCC)C(=O)NC(=S)NC1=O,0,0.23247904,12020 -292253,Nc1cc2c(cc1Br)-c1c(C(=O)O)cccc1C2O,0,0.5784004,2379 -292254,CC(=O)Nc1ccc2c(c1)C(=O)c1cccc(C(=O)O)c1-2,0,0.2708383,10045 -292272,COc1ccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC,1,0.5561571,2667 -292308,Cc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.46941298,4079 -292330,ON=C1c2ccccc2-c2ccc(O)cc21,0,0.63044095,1730 -292332,COc1cc2c(cc1N)-c1ccc(N)cc1C2,0,0.73066884,884 -292336,Cc1cc(CCNC=O)c(C)c2c1oc1ccccc12,0,0.66384727,1410 -292337,COc1cccc(CN(c2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1,0,0.31134608,8344 -292338,COc1cc(CN(C(C)=O)c2ccccc2C(=O)O)ccc1[N+](=O)[O-],0,0.15884688,17118 -292343,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)O,0,0.19121455,14662 -292353,COC(=O)C(C(=O)OC)C1C=CCN(C(C)=O)C1,0,0.12563393,19562 -292358,CCCCNc1cccc2c1S(=O)(=O)N(CCCC)CC(COCc1ccccc1)O2,0,0.24652497,11230 -292370,CCCCN1CC(COC)Oc2cccc(F)c2S1(=O)=O,0,0.10102889,21268 -292397,O=S(=O)(CCNCCc1ccccc1)NCc1ccccc1,0,0.35365036,6937 -292402,COc1ccc(CNCCS(=O)(=O)NCc2ccc(OC)cc2)cc1,0,0.25156653,10972 -292410,O=S(=O)(CCNCc1ccco1)NCc1ccccc1,0,0.31090793,8359 -292413,CCCCCCCCNS(=O)(=O)CCNCc1ccco1,0,0.62578976,1779 -292418,CCCCNCCS(=O)(=O)NCc1ccccc1OC,0,0.20310396,13833 -292419,CCCCNCCS(=O)(=O)NCc1ccc(OC)cc1,0,0.19519041,14375 -292425,CCOC(=O)[C@H](C)N1[C@H](C)[C@H](c2ccccc2)Oc2ccc(Cl)cc2S1(=O)=O,0,0.32526445,7822 -292428,O=S(=O)(c1ccc(Br)cc1F)N1CCC(O)CC1,0,0.17378072,15930 -292441,Cc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.27675876,9796 -292446,O=C(Cn1cc(COc2c(F)c(F)c(Br)c(F)c2F)nn1)c1ccc(O)cc1,0,0.53807205,2956 -292448,O=C(Cn1cc(COc2c(Br)cc(F)cc2Br)nn1)c1ccc(O)cc1,0,0.4767234,3946 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/metrics.json deleted file mode 100644 index 9d27ff9c96f3e5712d14cb0b2f0485f23fdbebde..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:e44ac703fb1c78fe5add90da02c2b28fa36fc5471bbda1233440abc34b5bd881 -size 1544 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/predictions.csv deleted file mode 100644 index 30fce408c33c5a2829ce936301e991ddd6bc6550..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_6/predictions.csv +++ /dev/null @@ -1,23548 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -29,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,0,0.50416315,3490 -38,NC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.364708,6631 -78,NC(=O)NO,0,0.1466222,18210 -87,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.26991376,10241 -101,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.20980488,13618 -103,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0,0.38790265,5984 -119,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.4824031,3901 -120,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.3147957,8310 -152,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0,0.115659654,20503 -156,C=CC(N)CCC(=O)O,0,0.25186557,11149 -158,Cc1cccc(C)c1NC1=NCCCS1,0,0.26265317,10585 -161,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,0,0.2540421,11023 -173,CCOc1ccc(NC(C)=O)cc1,0,0.23155603,12286 -174,Nc1ccc(S(N)(=O)=O)cc1,0,0.25062734,11216 -184,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.16410153,16854 -189,COc1c2occc2cc2ccc(=O)oc12,0,0.45018637,4506 -212,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0,0.3066547,8611 -216,Clc1ccccc1CN1CCc2sccc2C1,0,0.38205805,6133 -219,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,0,0.6140415,1969 -226,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0,0.6183348,1906 -240,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.3886153,5958 -251,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0,0.24006133,11796 -268,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0.2223554,12877 -276,CC(=O)NC(Cc1ccccc1)C(=O)O,0,0.11460313,20581 -279,COc1cc(NCCCC(C)N)c2ncccc2c1,0,0.4203138,5143 -305,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0.117739715,20372 -338,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.42146286,5110 -351,Nc1ccc(C(=O)NCC(=O)O)cc1,0,0.09398565,21862 -377,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@H]2C[C@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC,0,0.5188478,3245 -394,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0,0.2473,11399 -413,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C,0,0.3869584,6014 -424,Cn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O,0,0.12681764,19754 -432,CC[C@](C)(CN(C)C)OC(=O)c1ccccc1,0,0.28586444,9447 -448,CCCCOc1ccc(OCCCN2CCOCC2)cc1,0,0.2648012,10480 -463,CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21,0,0.45065063,4495 -467,CNC(C)(C)Cc1ccccc1,0,0.25055343,11220 -479,CCCN[C@@H](C)C(=O)Nc1ccccc1C,0,0.16127318,17071 -490,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.27895004,9776 -513,CC(C)NC[C@H](O)c1cc(O)cc(O)c1,0,0.15464301,17604 -531,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0,0.50894475,3404 -562,CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC,0,0.17226055,16282 -571,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0,0.5178843,3265 -576,C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1,0,0.2502302,11242 -593,CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,0,0.26583675,10436 -609,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0,0.06952228,22943 -614,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0,0.46171144,4271 -618,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,0,0.5366217,2959 -644,O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.3054755,8650 -670,CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1,0,0.38069037,6184 -698,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0,0.68534523,1247 -713,CCCCC[C@H](O)/C=C\[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.26395202,10522 -727,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,0,0.19921644,14331 -732,C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@H]3CC[C@](O)(CCC(=O)[O-])[C@]3(C)CC[C@@H]12,0,0.36855534,6516 -735,NP(N)(=O)NC(=O)c1ccc(F)cc1,0,0.14663018,18209 -757,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,0.5515842,2744 -773,NCCc1ccc(O)c(O)c1,0,0.17818306,15853 -787,NCC(O)c1ccc(O)c(O)c1,0,0.18628919,15262 -794,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,0,0.044260863,23462 -804,O=C(O)[C@@H](O)c1ccccc1,0,0.20475195,13939 -807,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0,0.1439295,18441 -808,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.29798868,8957 -817,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.27309445,10068 -849,O=c1ccc2ccccc2o1,0,0.2763643,9899 -857,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.13717516,18992 -864,CCN(CC)C(=S)SSC(=S)N(CC)CC,1,0.12474479,19881 -871,CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.1682945,16575 -880,C[N+](C)(C)Cc1ccccc1,0,0.27018043,10221 -881,CC(C)NNC(=O)c1ccncc1,0,0.11792727,20356 -888,O=C(Cc1ccccc1F)Nc1ccc(Cl)nc1,0,0.23218243,12246 -905,Cc1cnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1,0,0.23931573,11837 -908,Cc1cc2n(c(=O)c1C#N)CCCN2c1cccc(Cl)c1,0,0.51864433,3249 -915,C=CCOc1c(Br)cc(CNc2nccs2)cc1OC,0,0.36189133,6725 -922,CCn1c(NC)cc(=O)n(C)c1=O,0,0.15316865,17733 -939,Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/N=C2\NC(=O)C(C)S2)c1,0,0.46053106,4293 -946,CCN(CC)C(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.2339516,12126 -952,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N,0,0.40888235,5423 -964,C/C(=N/NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,0,0.3162802,8260 -969,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,0,0.4226283,5078 -1008,O=C(CN1CCN(CCO)CC1)Nc1ccccc1,0,0.23893858,11855 -1015,CCCCNC(=S)NNC(=O)c1ccco1,0,0.15088049,17914 -1016,CCOC(=O)c1nonc1NC(C)=O,0,0.1767998,15955 -1022,CCCn1c(-c2nonc2N)nc2ccccc21,0,0.47262272,4074 -1037,Cc1cc(N)ccc1S(C)(=O)=O,0,0.25423768,11012 -1049,COc1ccccc1C(=O)NCc1ccccc1,0,0.21095812,13546 -1068,O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1,1,0.5922621,2235 -1089,Cc1cccc(OCC(=O)Nc2nonc2NC(=O)COc2cccc(C)c2)c1,0,0.20021473,14262 -1095,CCn1c(NCc2ccccn2)nc2ccccc21,0,0.44649875,4598 -1127,Cc1cc(C)cc(N2CCCC2=O)c1,0,0.23898256,11852 -1130,Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1,0,0.33151078,7703 -1132,CC(C)CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.19702986,14474 -1149,Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1,0,0.12776333,19693 -1170,Cc1cc(NC(=O)c2ccoc2C)no1,0,0.18835784,15105 -1189,COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1OC,0,0.8288692,320 -1205,CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.36512917,6619 -1218,O=S1(=O)CC/C(=N\O)c2ccccc21,0,0.19010527,14993 -1224,Cc1nn(C)cc1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.15961775,17193 -1248,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1=O,1,0.9634526,5 -1252,CC(C)OC(=O)CC12CN3CN(C1)CC(CC(=O)OC(C)C)(C3)C2=O,0,0.15689881,17421 -1305,CCOC(=O)C(O)(CC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.31826207,8166 -1318,Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1,0,0.37296966,6392 -1336,CCO/C=C1\C(=O)N(CC)c2ccccc21,0,0.48355392,3886 -1373,Cc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1,0,0.35854784,6837 -1399,COc1ccccc1-c1cc2ccccc2[nH]1,0,0.6048123,2078 -1421,CNCCc1ccc(OC)c(OC)c1,0,0.19547695,14586 -1423,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0,0.38434362,6074 -1436,COc1ccccc1N=C1SCC(=O)N1c1ccccc1OC,0,0.582649,2349 -1446,COc1cc(Cc2ccc(N)c(OC)c2)ccc1N,0,0.5825706,2351 -1466,Oc1ccc2n[nH]nc2c1,0,0.10573059,21156 -1469,Cc1ccc(S(=O)(=O)NC2CCCCC2)c2nsnc12,0,0.20925418,13660 -1471,COc1ccc(C(=O)n2nnc3ccccc32)cc1OC,0,0.1893115,15044 -1476,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1C,0,0.18102325,15669 -1503,COc1ccc(CCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1OC,0,0.07285905,22823 -1512,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.15948524,17202 -1527,C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1,0,0.25435233,11003 -1530,COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.509735,3387 -1532,Cc1c(NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.24325831,11628 -1546,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.12405619,19925 -1587,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1O,1,0.85676223,220 -1593,COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1,0,0.14119375,18677 -1598,COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCc2ccccc21,0,0.40393278,5530 -1599,O=C(O)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1,0,0.21665286,13224 -1602,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.08722337,22227 -1603,CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)CC1,0,0.15888926,17257 -1606,COc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1,0,0.13460274,19185 -1616,COc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.6373132,1699 -1639,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)CC1,0,0.089979306,22082 -1641,CC(=O)/C=C1/SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.33563492,7570 -1647,Nc1nc2ccc(O)cc2s1,0,0.26416758,10513 -1654,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.32571575,7881 -1655,CCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1,0,0.12602267,19810 -1669,O=C(O)CCCCc1nc2ccccc2s1,0,0.15014498,17966 -1697,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC)s1,0,0.29087016,9215 -1703,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(C)=O)o2)cc1,0,0.23079696,12342 -1704,CCOC(=O)CSc1nnc(NCC(=O)OC)c(=O)[nH]1,0,0.1413565,18662 -1723,Cc1nc2ccccc2n1CCC(=O)O,0,0.12888785,19591 -1729,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)CC(=O)N1CCc1ccccc1,0,0.22422957,12765 -1737,CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.27852505,9799 -1752,CCOC(=O)C1=C(C)C(c2ccccc2O)NC(=O)N1,0,0.270167,10223 -1784,Cc1ccc(S(=O)(=O)NC2CCC(C(=O)O)CC2)cc1,0,0.18641043,15252 -1802,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,0,0.17633294,15984 -1828,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1,0,0.07346956,22799 -1830,CCn1c(SC(C)C(=O)O)nnc1-c1cccnc1,0,0.10256945,21367 -1839,CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C,0,0.5337648,3004 -1868,CCc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O,0,0.3959834,5767 -1870,Cc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.11626197,20460 -1886,CC(=O)C1C(c2ccccc2)c2c(n[nH]c2C)CC1(C)O,0,0.21396549,13372 -1904,CCCCCCOc1ccc(OC(=O)c2ccncc2)cc1,1,0.3319182,7689 -1905,Cc1ccc(C)n1-c1sc2c(c1C#N)CCCC2,0,0.61793697,1910 -1917,COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1,1,0.86144966,196 -1931,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc(F)cc3)C2=O)cc1,0,0.36152014,6745 -1938,CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1,0,0.20590323,13864 -1952,CCCCN1C(=O)N(C)C2C1N(C)C(=O)N2CCCC,0,0.26543215,10451 -1982,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1,0,0.2506485,11213 -2022,CCOc1cccc(C(=O)Nc2nccs2)c1,0,0.20531996,13899 -2035,CCc1cccc(C)c1N(C(=O)Cn1c(CO)nc2ccccc21)C(C)COC,0,0.34226304,7336 -2039,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1C,0,0.27131006,10156 -2055,COc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2C)cc1,0,0.35214126,7061 -2085,Cc1ccn2c(NC3CCCCC3)c(C(C)C)nc2c1,0,0.45993876,4306 -2095,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC,0,0.18425265,15427 -2138,CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.17755832,15900 -2155,CCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1,1,0.5358799,2968 -2158,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)n1,0,0.33766007,7504 -2184,CCOc1ccc(C(=O)N2CCSC2=S)cc1,0,0.31099516,8450 -2222,COc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2308514,12335 -2244,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2CC)cc1,0,0.17221214,16285 -2252,CCC(Sc1ncccn1)C(=O)Nc1cc(C)on1,0,0.12825522,19642 -2277,O=C(Nc1ccccc1N1CCOCC1)c1cccs1,0,0.2323171,12231 -2311,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.06384962,23115 -2317,COc1cc(OC)cc(C(=O)NCCCN2CCOCC2)c1,0,0.13362943,19252 -2363,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.2883751,9327 -2383,Cc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C,0,0.17355156,16184 -2414,CC(C)CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.14242125,18568 -2417,CCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.6541083,1533 -2418,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1,0,0.27479118,9970 -2430,Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.46141556,4281 -2440,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c1,0,0.13369316,19248 -2457,CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.1276722,19699 -2544,CC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.08560131,22296 -2556,Cc1cc(C)cc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)c1,0,0.3738496,6363 -2568,CC(C)N(c1nnc(N)s1)C(C)C,0,0.16212896,17006 -2569,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1,0,0.16822486,16578 -2587,O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.1369422,19011 -2592,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1F)C(C)C,0,0.29410094,9104 -2612,COC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.17055225,16410 -2618,CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.12055296,20164 -2624,C=CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.11221812,20738 -2640,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2csnn2)cc1,0,0.26253453,10591 -2649,Cc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.09253509,21947 -2696,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.14868689,18063 -2709,CCCNC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.109086335,20938 -2731,CCCc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.057833146,23262 -2771,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2=O,0,0.22382647,12784 -2780,COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.13635758,19058 -2799,CCC1Oc2ccccc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O,0,0.0863191,22268 -2802,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.39779314,5724 -2818,CC(=O)c1cnc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C,0,0.7617151,685 -2862,COC(=O)c1oc2ccc(Cl)cc2c1-n1cccc1,0,0.40512922,5503 -2882,CCN(CC)CCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.07267416,22832 -2887,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1OC,0,0.19955057,14308 -2903,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccccc1F,0,0.6389792,1680 -2904,CC(C)Oc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1,0,0.84065074,269 -2927,Cc1cc(N)n2nc(C)c(-c3ccccc3)c2n1,0,0.3433368,7311 -2948,CCCOc1ccc(CC(=O)NCC2(c3ccccc3)CCOCC2)cc1OC,0,0.2730044,10072 -2957,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2)CC1,0,0.1276388,19702 -2966,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1,0,0.12483009,19873 -2976,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.15609202,17496 -2983,COc1cccc(N2CCN(C(c3ccccn3)c3nnnn3C(C)(C)C)CC2)c1,0,0.31355903,8354 -2988,CCOc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.43925586,4735 -3004,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.091406055,22007 -3013,CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,0,0.080785275,22539 -3037,O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.29696265,8988 -3042,O=C(Cc1ccccc1)NC1CCS(=O)(=O)C1,0,0.0965822,21737 -3045,COCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.19328119,14759 -3071,CC(CC(=O)NCc1cccnc1)c1ccccc1,0,0.13771334,18942 -3082,CCCc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3Cl)c2n1,0,0.5255929,3132 -3088,O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl,0,0.46506396,4206 -3108,COc1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1OC,0,0.39477834,5804 -3122,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1,0,0.120813094,20141 -3123,CCC(c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.21166122,13489 -3128,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.14485313,18357 -3139,CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=O)NCc3ccccc3)cc2c1,0,0.27103537,10176 -3193,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)CCO,0,0.29557925,9047 -3196,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(C)c2)n1,0,0.560271,2628 -3199,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.2099829,13606 -3213,COc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.09051419,22052 -3219,Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C,0,0.27560124,9936 -3255,Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1,0,0.7456118,800 -3276,CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1OC,0,0.09717642,21704 -3280,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.35187426,7065 -3283,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.26667163,10396 -3296,COc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19415796,14692 -3321,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.22593917,12644 -3322,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.26809093,10329 -3341,CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.26652798,10403 -3342,COc1cc(NC(=O)c2ccco2)c(C(=O)O)cc1OC,0,0.09395985,21864 -3396,COc1ccc(Cc2nnc(NS(C)(=O)=O)s2)cc1,0,0.24592724,11493 -3404,COc1ccc(OC)c(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)c1,0,0.07821124,22651 -3419,CCOc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)CC(C)C,0,0.4592509,4319 -3444,O=C(O)CSCC(=O)Nc1ccccc1,0,0.10404931,21275 -3447,Cc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1,0,0.20144649,14157 -3482,COc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC,0,0.11138946,20790 -3483,CN1C(=O)CC(C(=O)O)SC1=Nc1ccc(F)cc1,0,0.2050217,13913 -3484,O=C(O)CCn1c(=S)oc2ccccc21,0,0.17834748,15846 -3493,COc1ccc(CCNC(=O)CSc2nc(O)c(CCC(C)C)c(=O)[nH]2)cc1OC,0,0.06893913,22964 -3507,NCCN=C1NS(=O)(=O)c2ccccc21,0,0.19883789,14354 -3517,CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.24737158,11396 -3518,Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N3CCOCC3)c(=O)[nH]c12,0,0.1360292,19088 -3524,O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.27293155,10076 -3537,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.20112048,14187 -3542,CC(C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.08298245,22426 -3552,CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.08848839,22157 -3568,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2C)n1,0,0.109455,20909 -3576,Oc1ccccc1CNc1cnc2ccccc2c1,0,0.59154415,2244 -3611,Cc1nc2c(C#N)c(C)[nH]n2c(=O)c1Cc1ccccc1,0,0.40890518,5422 -3625,Cc1ccc(S(=O)(=O)N2CCCOC2)cc1,0,0.21275656,13426 -3634,COc1cc(S(=O)(=O)n2ccc(C)n2)c(OC)cc1Cl,0,0.1886508,15086 -3646,Cc1cccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c1,1,0.75634134,721 -3681,CCOc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.14702304,18187 -3685,NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1,0,0.7062495,1091 -3687,CCn1nc(C)c(NS(=O)(=O)c2ccccc2)c1C,0,0.21811889,13126 -3713,CCS(=O)(=O)N1CCC(NC(=O)c2cc(OC)cc(OC)c2)CC1,0,0.12995899,19524 -3715,O=C(O)CCC(=O)N1CC=C(c2ccccc2)CC1,0,0.2987986,8921 -3742,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.218473,13097 -3746,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl,0,0.19138929,14898 -3752,Cc1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O,0,0.10238939,21382 -3778,CN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.0770387,22687 -3813,COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O,0,0.29681465,8996 -3815,CC(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.08365957,22391 -3819,Cc1cccc(OCCn2c(S(=O)(=O)O)nc3ccccc32)c1,0,0.3469852,7208 -3826,O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1,0,0.42156157,5106 -3836,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,0,0.13255431,19334 -3854,CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.12366584,19946 -3861,COc1ccccc1NS(=O)(=O)c1cccs1,0,0.21019697,13592 -3864,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl,0,0.24826077,11350 -3875,CC(C)COC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.15713927,17405 -3900,CCN(CC)S(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.4176528,5204 -3901,CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1,0,0.20299187,14058 -3912,COc1cc(-c2nc3ccccc3s2)ccc1O,0,0.7412047,825 -3916,CC(C)c1cc(C(=O)O)n[nH]1,0,0.07187021,22860 -3918,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(Cl)cc1Cl,0,0.18933323,15042 -3927,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.20930283,13657 -3933,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.23336603,12163 -3947,COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(OC)c1O,0,0.10899361,20945 -3969,Cc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2,0,0.15885125,17261 -3997,CC(C)c1nc2ccc(C(=O)O)cc2[nH]1,1,0.1613532,17068 -3998,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,0,0.114226155,20611 -4003,CC(C)c1cc(C(=O)O)n(-c2ccccc2)n1,0,0.14642212,18229 -4004,CN1CCC(N2CCCC(C(=O)O)C2)CC1,0,0.1598575,17178 -4028,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.34043905,7396 -4056,O=C(Nc1cccc(O)c1)N1CCOCC1,0,0.100885086,21477 -4097,COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.42882589,4960 -4111,COc1cc(SC)ccc1C(=O)Nc1ccccc1,0,0.22417095,12768 -4121,CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,0,0.15651362,17459 -4135,Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1[N+](=O)[O-],0,0.36593273,6593 -4137,COc1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1,0,0.17430486,16125 -4138,CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,0,0.26237372,10600 -4157,Cc1ccccc1/C(N)=N/OC(=O)/C=C/c1ccccc1,0,0.4938448,3691 -4166,Cc1ccc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)cc1C,1,0.19793971,14417 -4170,Cc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C,0,0.6170578,1920 -4199,CCCc1c(O)c2ccccc2[nH]c1=O,0,0.32255542,7998 -4208,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1,0,0.3231484,7973 -4210,CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(=O)[nH]1,0,0.2714881,10147 -4215,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1O,0,0.26421204,10510 -4241,COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC,0,0.18567735,15313 -4246,CC(=O)OC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.13557409,19126 -4249,COc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1,0,0.17782788,15882 -4251,CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1,0,0.26448613,10493 -4270,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1,0,0.17302309,16222 -4286,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccco2)cc1,0,0.31539515,8287 -4302,CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1,0,0.33195922,7686 -4312,CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1,0,0.2701583,10224 -4318,COc1cccc(C2=CC(c3cccs3)n3nnnc3N2)c1,1,0.63244396,1746 -4334,Clc1ccc2oc(-c3cccnc3)nc2c1,0,0.37335637,6380 -4406,OC1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1,0,0.58121175,2369 -4411,O=C1OC(Nc2ccccn2)c2ccccc21,0,0.25868022,10793 -4415,C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.16488594,16802 -4417,COc1ccc(C(=O)NCCCN2CCOCC2)cc1OC,0,0.086642966,22260 -4425,C=CC(=O)NC(C)(C)Cc1ccccc1,0,0.25640494,10910 -4429,CN1CCc2c(c3ccccc3n2C)C1,0,0.33304724,7652 -4435,O=C(Nc1ccc(Cl)cc1)Nc1nccs1,1,0.3500435,7114 -4442,O=[N+]([O-])c1cnccc1Nc1ccccc1,0,0.22141342,12927 -4447,Cc1ccc(N=C2NC(=O)CS2)cc1,0,0.31511223,8299 -4458,Cc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12200974,20056 -4467,CCCCC1CC(CSC(=N)N)OC1=O,0,0.07010629,22926 -4488,CC(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.13566156,19120 -4493,CNC(=O)c1nc[nH]c1C(=O)NC,0,0.18728136,15186 -4505,COC(=O)c1oc2ccc(Cl)cc2c1N,0,0.33914036,7447 -4507,OCCNC(=S)NC1CCCCC1,0,0.23321235,12170 -4510,COCc1cc(C)nc(NCCO)c1C#N,0,0.3297483,7754 -4512,CCCCNC(=O)c1ccccc1Cl,0,0.2131555,13410 -4557,COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1C,0,0.38189575,6141 -4572,CCOC(=O)/C=C1\NC(C)(C)Cc2cc(OC)c(OC)cc21,0,0.3618688,6726 -4591,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1C,0,0.1300405,19519 -4595,COc1ccccc1OP(C)(=O)Nc1c(C)cccc1C,0,0.32786041,7814 -4673,CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.5859741,2308 -4691,Cc1cc(C)c(C#N)c(Nc2ccccc2)n1,0,0.52097875,3210 -4737,O=C(CSc1nc2ccccc2s1)N1CCCCC1,0,0.18760727,15151 -4750,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1coc2ccccc2c1=O,0,0.46721298,4165 -4752,CCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O,0,0.22295532,12839 -4757,CSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1,0,0.74522823,803 -4763,NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.16030623,17143 -4771,COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1,0,0.7466612,790 -4775,COc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,0,0.7253059,940 -4802,C/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N\O,0,0.8012254,453 -4810,CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1,0,0.37503302,6339 -4811,CCc1nc2sc(C#N)c(N)c2c2c1CCCC2,0,0.7683023,632 -4823,O=C(COc1ccccc1)Nc1nccs1,0,0.1472796,18159 -4836,CCN(CC)c1ccc(C2NCC(c3ccc([N+](=O)[O-])cc3)O2)cc1,0,0.7129607,1040 -4843,Cc1cccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)c1,0,0.20119157,14183 -4844,COc1cc2c(cc1OC)C(C)N(C(C)=O)CC2,0,0.27039132,10209 -4853,COc1cc(Nc2ccc(C)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],0,0.5110224,3365 -4860,Cc1cc(C)n(-c2nc(N(C)C)nc(N(C)C)n2)n1,0,0.18090697,15679 -4863,CCOc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.30825967,8544 -4869,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCOCC1,0,0.084525034,22345 -4870,CC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1,0,0.59680074,2166 -4872,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)o1,0,0.20875804,13689 -4876,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,0,0.44984925,4513 -4893,CCCNc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.27156112,10144 -4896,CCCCCCCCc1nnc(NC(=O)c2ccco2)s1,0,0.30966818,8487 -4907,CC(C)CSc1nsc(N)n1,0,0.29391348,9110 -4941,N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)CC1c1ccco1,0,0.35445595,6983 -4960,CCn1c2c(c3cc(OCC(C)C)ccc31)CCCC2=O,0,0.5491712,2782 -4972,COc1nc(Nc2ccc(C(C)C)cc2)nc(OC)n1,0,0.5153506,3299 -4977,COc1ccc(C(C)NC(=O)c2ccccc2)cc1,0,0.21250497,13440 -4984,CN(C)c1nc(C(=O)NN)nc(N(C)C)n1,1,0.1722899,16281 -5041,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccccc1F,0,0.17165934,16331 -5052,C=C(C)CNC(=S)NNC(=O)c1ccco1,1,0.14799693,18118 -5079,CC(C)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.43719277,4781 -5086,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.102479205,21378 -5097,S=c1nc(-c2ccccc2Br)[nH][nH]1,0,0.2448807,11546 -5099,CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1398825,18777 -5126,COc1cccc2cc(-c3cn4ccc(C)cc4n3)c(=O)oc12,0,0.641654,1655 -5137,Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1,0,0.5428025,2878 -5166,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1,0,0.20848997,13706 -5177,Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.5926779,2229 -5188,COC(=O)CSc1nc(C)c2ccc(OC)cc2n1,0,0.2880579,9344 -5206,Cc1cc(NC(=O)CSc2ncccn2)no1,0,0.10554132,21166 -5236,CNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1,0,0.32935873,7763 -5237,CCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.14046352,18734 -5247,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.71898687,1006 -5248,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N)cc1,0,0.19738328,14454 -5257,CCOC(=O)c1c(NC(C)=O)sc2c(OC(C)=O)cccc12,0,0.4538106,4418 -5316,CCCCC(=O)NC(=S)NNC(=O)CC#N,0,0.30771708,8571 -5330,CCN(CC)C(=O)c1sc(NC(=O)Cc2ccccc2)c(C#N)c1C,0,0.4658586,4193 -5338,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.27017838,10222 -5389,CC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,0,0.061248805,23176 -5390,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(N)=O,0,0.17194922,16307 -5405,CCOc1ccccc1NC(=O)c1cccnc1,0,0.19359104,14734 -5415,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)nc1C,0,0.43462595,4836 -5418,COc1cccc(NC(=O)c2nn(C)cc2Br)c1,0,0.20159654,14153 -5436,CCOC(=O)c1c(NC(=O)c2ccnn2C)sc(C)c1C,0,0.42698964,5000 -5455,CCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1,1,0.5925181,2232 -5495,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.09259623,21945 -5499,CCCCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.19532654,14598 -5518,CCOC(=O)CSc1nc(C)c2ccc(C)cc2n1,0,0.3869859,6012 -5522,CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)F)ccc21,0,0.18962678,15021 -5531,CCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.14579085,18277 -5553,CC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2)c1ccccc1,0,0.21932742,13049 -5561,Cc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1,1,0.7648637,660 -5576,COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC,0,0.42715454,4999 -5577,C=CCc1cccc2cc(C(=O)OCC(=O)c3ccccc3)c(=O)oc12,0,0.5026567,3520 -5589,Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C,0,0.7972741,469 -5601,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(OC)nc(N(C)C)n1,0,0.20363653,14012 -5630,CCOCN(C(=O)Cn1c(C(C)O)nc2ccccc21)c1c(C)cccc1CC,0,0.32591808,7876 -5638,CCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.41536394,5267 -5655,c1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.16167736,17049 -5667,CCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12,0,0.5432725,2869 -5686,CN1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,0,0.112635724,20712 -5714,C=CCNC(=S)NNC(=O)c1ccc(OCCCC)cc1,0,0.17400499,16146 -5730,O=c1c2c3c(sc2nc2n1CCCC2)CCCC3,0,0.44452444,4630 -5734,CC1CCCN(c2nc3nonc3nc2N2CCCC(C)C2)C1,0,0.27323672,10058 -5752,CCOC(=O)Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.0869037,22239 -5753,Cc1nn2c3ccccc3n(C)c2nc1=O,0,0.22128871,12938 -5772,O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N1CCOCC1,0,0.0836136,22393 -5788,O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1,0,0.76922506,630 -5819,COc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.14184651,18623 -5823,CCc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1,0,0.22523555,12685 -5829,O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,0,0.52140874,3207 -5836,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.17190343,16312 -5843,CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34,1,0.78943,505 -5865,CC1=C(C#N)C(c2cccnc2)C2=C(CCCC2=O)N1,0,0.42304608,5070 -5891,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1,0,0.1308013,19479 -5914,NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.18352373,15485 -5919,CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.42332524,5062 -5956,CCCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.34375688,7301 -6004,CC(O)CNCc1cccc2ccccc12,0,0.24292178,11642 -6009,CCN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1,0,0.3165669,8242 -6021,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(C)n1,0,0.1204931,20170 -6022,CC(C)N(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)C(C)C,0,0.15292345,17753 -6025,COc1cccc(NC(=O)c2ccc3snnc3c2)c1,0,0.23235895,12225 -6031,COc1ccc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cc1,0,0.220388,13000 -6041,Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1,0,0.64248294,1647 -6062,C=CCOc1ccc(CNc2nccs2)cc1,0,0.22618598,12633 -6081,COc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,0,0.40036157,5647 -6115,COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.27151823,10146 -6119,Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1C,0,0.11279581,20699 -6125,Cc1ccc(-c2noc(C3CCCCC3)n2)cc1,0,0.33592615,7557 -6128,C1=C(c2ccccc2)Nc2nnnn2C1c1cccs1,0,0.43295506,4868 -6129,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)cc1,0,0.43117586,4915 -6142,Cc1nc2c(Cl)cc(Cl)cc2[nH]1,0,0.45822486,4331 -6144,Cc1ccc(C(=O)NCc2ccccn2)c(Cl)c1,0,0.15557833,17532 -6154,Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1,0,0.21867979,13087 -6171,Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1,0,0.3052107,8657 -6178,CCC(=O)n1nc(-c2ccccc2)nc1N,0,0.1173343,20398 -6179,Cc1ccc(SC(C)C(=O)NCc2cccnc2)cc1,0,0.11273185,20706 -6200,CCc1cc2c(=O)n(CCO)c(CC)nc2s1,0,0.38631216,6023 -6211,Cc1cc2ncn(CCOc3ccccc3)c2cc1C,0,0.46592298,4189 -6220,CCC(CC)C(=O)NC1CCSC1=O,0,0.10780354,21029 -6243,CCn1c(COc2cccc(C)c2)nc2ccccc21,0,0.4824629,3900 -6247,CC(C)C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.21628508,13252 -6284,CCc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.13492414,19167 -6293,CCn1c(NC(C)=O)nc2ccccc21,0,0.22261995,12861 -6335,Cc1nc2ccc(NC(=O)NCCCO)cc2s1,0,0.12355833,19953 -6355,Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1C,0,0.24338853,11619 -6363,Cc1nn2c(N)c(C#N)cnc2c1-c1ccccc1,0,0.4598471,4310 -6396,CCCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.18493302,15363 -6410,CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O,0,0.11420722,20613 -6415,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O,0,0.19582649,14563 -6455,Cc1sc2ncnc(NCC3CCCO3)c2c1C,0,0.36022538,6782 -6457,CCn1nnnc1SCC(=O)NC1CCCC1,0,0.10474158,21220 -6461,CCn1c(=N)n(CC(O)c2ccccc2)c2ccccc21,0,0.43369544,4856 -6473,CN1C(=O)SC(Nc2ccccc2)C1=O,0,0.1912394,14905 -6507,Cc1cc(NC(=O)C2CCCN2C(=O)Nc2c(C)cccc2C)ccc1-n1cnnn1,0,0.2046451,13946 -6537,COc1ccc(C2NC(=O)CS2)cc1,0,0.18425088,15428 -6547,CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)C1,0,0.44456628,4628 -6550,COc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1,0,0.25219393,11129 -6552,COc1cccc(OC)c1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1,0,0.1187643,20292 -6560,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.28247598,9594 -6563,CN(C)c1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.3885333,5961 -6576,Cc1cccc(OCCn2c(=O)sc3ccccc32)c1,0,0.38991365,5930 -6590,COc1ccc(CCN2C(=O)CC(N3CCOCC3)C2=O)cc1OC,0,0.15962161,17192 -6602,CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1,0,0.19074075,14945 -6616,CCc1nnc(NC(=O)C(C)C)s1,0,0.16515681,16779 -6622,COc1ccc(CCNCc2ccc(F)cc2)cc1OC,0,0.3850743,6056 -6686,COc1ccc(C(=O)OCCN2CCOCC2)cc1,0,0.18575108,15307 -6690,CCOC(=O)Cc1c(C)nc2cc(C)nn2c1C,0,0.2645831,10489 -6696,Cc1ccc2nc(/C(C#N)=C\c3ccc(N4CCOCC4)o3)[nH]c2c1,0,0.8219607,348 -6699,Fc1ccc2c(c1)nnn2C1CCN(Cc2c(Cl)cccc2Cl)CC1,0,0.56708115,2545 -6708,COc1cccc(NC(=O)Nc2ccc3c(c2)nnn3C)c1,0,0.20532876,13898 -6729,Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1,0,0.5313043,3036 -6743,Cc1ccc(OCC(=O)n2nc(C)cc2C)c(C)c1,0,0.18178208,15622 -6765,Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1,0,0.2480731,11358 -6798,CCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.33364728,7639 -6803,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1,0,0.32389522,7946 -6822,CCn1nnc(NC(=O)c2cccnc2Cl)n1,0,0.18531366,15341 -6835,Cc1cc(C)n2ncc(C(=O)NCc3ccccc3)c2n1,0,0.23815067,11898 -6843,COc1ccc(OC)c(Nc2ncnc3ccccc23)c1,0,0.60242146,2107 -6845,CCN(C(=O)c1cccnc1)c1ccccc1,0,0.21858878,13093 -6864,O=C(Nc1ccncc1)c1ccc(F)cc1,0,0.15165968,17850 -6880,CNCC(O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.22165938,12916 -6885,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1,0,0.4341216,4846 -6892,CC1CCN(C(=O)CCCOc2ccc(Cl)cc2)CC1,0,0.114381656,20595 -6906,CCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.23076853,12344 -6946,CN(C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.060081184,23214 -6961,COCC(=O)N1CCCN(c2nc3c(C)cccc3cc2C#N)CC1,0,0.55905694,2646 -6964,CCCn1nnc(NC(=O)c2cccnc2Cl)n1,0,0.18822953,15112 -6966,Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1,0,0.10411319,21271 -6979,Cc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,1,0.4237149,5058 -6981,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.20227161,14103 -6984,CCN=C1SC(C(=O)Nc2cccc(C)c2)CC(=O)N1CC,0,0.12553947,19841 -6990,O=C(c1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.24782468,11377 -6991,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)c1,0,0.15171605,17845 -7002,CC(C)C(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.32655692,7854 -7003,CCC1CCCCN1c1cc(C)nc2cc(-c3cccc(C)c3)nn12,1,0.43950874,4730 -7006,CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2,0,0.37702042,6279 -7021,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.1735599,16182 -7024,CCOC(=O)Cc1c(C)nc2c(-c3ccc(OC)cc3)c(C)nn2c1C,0,0.6874661,1231 -7051,COc1ccc(-c2cc(C)nc3nc(N)nn23)cc1,0,0.2039466,13993 -7069,COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C,0,0.59726083,2161 -7082,COCCSc1nnc(NC(=O)C(C)(C)C)s1,0,0.2434149,11617 -7085,CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC,0,0.30045983,8847 -7101,COc1ccc(OC)c(N2CC(O)=C(c3nc4ccccc4s3)C2=N)c1,0,0.779328,563 -7130,O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.20032133,14249 -7131,CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.38446888,6070 -7136,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,1,0.6644367,1440 -7141,CCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.24098547,11759 -7149,CC(=O)Nc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1cccs1,0,0.7401202,835 -7162,O=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.20213751,14106 -7164,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.43257582,4881 -7165,Cc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12,0,0.18046099,15713 -7170,O=C(Nc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.2514295,11171 -7183,Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1C,0,0.51679397,3276 -7208,COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1,0,0.23277462,12192 -7218,CC(C)n1nnnc1SCC(=O)NCCc1ccccc1,0,0.091790766,21992 -7233,COc1ccc(Cc2nnc(N)s2)cc1,0,0.21387888,13378 -7251,Cc1ccc(C)c(OCC(=O)NCCNC(=O)COc2cc(C)ccc2C)c1,0,0.16032682,17140 -7252,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C(C(F)(F)F)(C(F)(F)F)N1,0,0.34455687,7277 -7256,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.31856593,8155 -7315,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(Br)n1-2,0,0.42840052,4973 -7329,O=C(c1ccccc1)N1CCN(C(=O)c2ccncc2)CC1,0,0.120638266,20156 -7338,CCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2,0,0.50407505,3493 -7346,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1,0,0.4978901,3610 -7391,COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-],0,0.6014663,2112 -7411,Cc1ccc(C(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.14024551,18748 -7416,CCC(C)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.09245618,21951 -7436,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.2553015,10959 -7455,Cc1ccc(Cc2nnc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c2=O)cc1,1,0.36760926,6541 -7462,CCCCNC(=O)C1(c2ccc(OC)cc2)CCOCC1,0,0.1969329,14476 -7472,Oc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.29380035,9116 -7490,CCCCCn1nc(C)c2c(C)cc(=O)[nH]c21,0,0.21861947,13089 -7492,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,0,0.37028977,6468 -7502,CC/C([O-])=N\S(=O)(=O)c1ccc(N=NN(C)C)cc1,0,0.18226907,15582 -7512,Nc1ccc2c(c1)C(=O)N(CCCCCC(=O)O)C2,0,0.11230456,20734 -7535,Cc1ccsc1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.20448369,13955 -7543,CN(c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1)S(C)(=O)=O,0,0.18757565,15153 -7570,COc1ccc(C(=O)Nc2ccccn2)cc1,0,0.18914667,15054 -7571,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2088202,13685 -7574,COCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.10556837,21163 -7591,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,0,0.39893013,5691 -7600,Cc1cc(N2CCN(c3ccccc3)CC2)nc(N)n1,0,0.30052713,8845 -7607,Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1,1,0.8726734,162 -7650,O=C(CSc1ccccn1)Nc1nncs1,0,0.13127771,19432 -7668,CCNC(=S)NNC(=O)c1csc(CC)c1,0,0.13263771,19325 -7710,COc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.1989006,14348 -7719,C=CCNC(=O)c1ccc(N(CC=C)S(C)(=O)=O)cc1,0,0.14229548,18579 -7720,CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1,0,0.21297859,13419 -7753,CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N\O,1,0.55051214,2758 -7767,CC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.35353363,7022 -7773,COC(=O)c1cc(=O)cc(C(=O)OC)o1,0,0.1265731,19772 -7810,CC(C)(C)c1cc(C(=O)Nc2ccccc2)ccn1,0,0.22470085,12728 -7829,CCN1C(=O)/C(=C\N(C)C)c2ccccc21,0,0.46524554,4201 -7861,CNC(=O)CSCc1c(F)cccc1Cl,0,0.17638537,15980 -7865,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(Cl)c1)CCCC3,0,0.4326792,4876 -7870,Nc1nc(SCc2ccccc2Cl)[nH]c(=O)c1-c1ccccc1,0,0.6841639,1256 -7871,COc1ccc(/C(C)=C(\C#N)C(=O)OC(C)C)cc1OC,0,0.25492218,10970 -7878,Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1,0,0.9439314,27 -7895,CN(C)CC1CSCCC1(O)c1ccc(Cl)cc1,0,0.34710848,7204 -7906,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,0,0.2311542,12315 -7907,COc1ccccc1C(=O)Nc1cccc(SC)c1,0,0.25282666,11082 -7909,Cc1nn(C(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Cl,0,0.23626432,12006 -7932,O=[N+]([O-])c1cnccc1Nc1cccc(F)c1,0,0.29986492,8874 -7934,CCSc1nnc(NC(=O)c2cccnc2Cl)s1,0,0.18864793,15087 -7935,CCOC(=O)c1nnc2c(Br)c(-c3ccccc3)nn2c1C,0,0.30541953,8653 -8019,COC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.77400804,592 -8058,Cc1cccc(NC(=O)Cc2noc3ccccc23)c1,0,0.20030966,14250 -8063,CC1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC(C)O1,0,0.114057325,20624 -8118,Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.0799834,22582 -8119,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20345406,14025 -8163,COc1cc2[nH]ccc(=O)c2cc1OC,0,0.32908785,7770 -8174,Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1,0,0.21728173,13173 -8176,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(Cl)cc3)CC2)cc1,0,0.25924775,10759 -8180,COc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1,0,0.17985505,15755 -8194,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.1146431,20578 -8203,CCOc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1,0,0.53422946,2995 -8219,Cc1cccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)c1,0,0.6550009,1524 -8229,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.2526722,11095 -8237,COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4)ccc3[nH]2)c1,1,0.8185524,365 -8244,CC(C)CC(COCc1ccc(F)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.43288866,4872 -8245,COc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1,0,0.38517445,6054 -8251,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(C)cc4)cc23)cc1,1,0.87708616,143 -8279,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)n1,0,0.33434346,7621 -8290,COc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1,0,0.80213416,447 -8291,O=c1cc[nH]c2cc(Cl)ccc12,0,0.35169387,7068 -8292,COc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1,0,0.14581127,18275 -8296,C[C@@H]1CC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.2769958,9871 -8315,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.16937153,16487 -8318,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1,0,0.2271715,12565 -8330,CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC,0,0.196492,14505 -8347,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1,0,0.15186392,17830 -8350,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.15096407,17907 -8392,O=c1cc(-c2ccc(F)cc2F)[nH]c2ccccc12,0,0.7680588,637 -8399,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.14050037,18728 -8417,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.20651054,13823 -8434,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.14799912,18117 -8444,COc1ccc(/C=C/C(=O)c2ccccc2O)cc1,0,0.9352383,38 -8449,COc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.30839828,8540 -8468,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.09840319,21633 -8484,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.22728287,12557 -8491,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.066769205,23032 -8494,C[C@H]1CC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.2769958,9872 -8497,C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20579864,13868 -8529,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccc(Cl)c1,0,0.67899364,1295 -8531,COC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C,0,0.4087011,5426 -8536,C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O,0,0.3823013,6124 -8542,COC(=O)/C(=C\Nc1ccc(OC)cc1)NC(=O)c1ccc(Cl)cc1Cl,0,0.53362614,3008 -8591,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C,0,0.2545522,10992 -8602,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccc(Cl)cc1,0,0.5956363,2188 -8610,CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C,0,0.35917014,6813 -8628,O=[N+]([O-])c1ccc2n[nH]nc2c1,0,0.113098085,20681 -8645,C=CCNC(=O)c1snnc1-c1ccccc1,0,0.15420827,17641 -8661,CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1,0,0.7725734,604 -8663,CN(C)c1nc(Nc2ccccc2)c(C#N)c(=O)o1,0,0.3869981,6010 -8665,NC(=O)C(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl,0,0.5962696,2179 -8675,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1,0,0.3594416,6808 -8733,CN(C)/C=C1\C(=O)Nc2ccccc21,0,0.49790052,3608 -8739,O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21,0,0.523979,3159 -8740,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CS(=O)(=O)C2,0,0.19474384,14637 -8743,Cn1c(C(N)=O)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.35425907,6991 -8753,N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,0,0.65914416,1482 -8765,COc1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1,0,0.2742845,10000 -8766,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(F)c1,0,0.27752456,9848 -8780,COC(=O)CC(NC(=O)c1ccco1)c1ccc(C(C)C)cc1,0,0.24744076,11392 -8784,Cc1ccc(NC(=O)CC(C)N2CCCC2)cc1,0,0.16864893,16539 -8792,COc1ccnc(N=CNOCc2ccc(F)cc2Cl)c1C#N,0,0.6063738,2062 -8798,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1,0,0.34023353,7403 -8805,Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C,0,0.7480804,780 -8808,COC(=O)N/N=C(\C)c1ccc(Br)cc1,0,0.26522195,10461 -8819,COc1ccc2c(c1)C(C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2,0,0.6238748,1843 -8820,O=C(NCCCO)NC12CC3CC(CC(C3)C1)C2,0,0.17255782,16262 -8828,CNc1c([N+](=O)[O-])ncn1C,0,0.30791008,8559 -8852,Cc1ccc(N2C(=O)CC(n3ccnc3)C2=O)cc1C,0,0.2726981,10086 -8855,CC(CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C,0,0.28301272,9568 -8865,CCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N,0,0.6310095,1764 -8868,O=C(Nc1ccc(F)cc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2,0,0.67360294,1358 -8908,Clc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.6031145,2097 -8946,CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1,0,0.8307785,308 -8979,CNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.3811457,6164 -8991,CCNc1nc(NCC)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.29673102,8999 -9011,CNC(=O)c1cc(Nc2nnc(C)c3ccccc23)ccc1OC,0,0.32855722,7785 -9014,COC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F,0,0.30406266,8703 -9033,CC(C)c1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.5080307,3424 -9034,N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2,1,0.7158303,1028 -9041,CCOC(=O)c1c(C(=O)OCC)c(C)n(Cc2cc(OC)c(OC)c(OC)c2)c1C,0,0.6110118,1999 -9057,COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)nc1C,0,0.5214596,3204 -9093,CC(C)C(=O)N=C1NC(=O)CS1,0,0.17568845,16022 -9105,O=C(CC(c1ccccc1)c1ccco1)Nc1nccs1,0,0.27107945,10174 -9112,CCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F,0,0.41501173,5272 -9150,Cn1ncn(-c2ccccc2)c1=S,0,0.19934227,14322 -9151,Cc1ccc(-n2cnn(C)c2=S)cc1,0,0.22004499,13021 -9152,Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S,0,0.3809825,6170 -9156,Cc1ccc2c(c1)NC(C(C)(C)C)CO2,0,0.2943609,9093 -9160,CC1(C(=O)NCc2ccccc2)Oc2ccccc2NC1=O,0,0.17970341,15768 -9172,COc1cc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1Cl,0,0.5278883,3101 -9187,c1ccc(OCc2nc(-c3cccs3)no2)cc1,0,0.20901085,13677 -9200,CCNc1nc2ccccc2[nH]1,0,0.37788707,6249 -9237,CCN(CC)CCn1c(NCc2ccccn2)nc2ccccc21,0,0.37718466,6274 -9244,Cc1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.12160691,20099 -9245,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21,0,0.8171615,373 -9246,CC(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1,0,0.12961762,19546 -9258,COc1ccccc1Oc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O,0,0.63212574,1753 -9263,Clc1cccc(Oc2cnns2)c1Cl,0,0.41735098,5210 -9284,C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,1,0.54690206,2806 -9295,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.507731,3429 -9319,CC(C)(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1,0,0.7043871,1106 -9325,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc(F)cc2Cl)c1C#N,0,0.49357063,3696 -9360,CC(C)SC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,1,0.9046945,78 -9419,COC(=O)c1ccc(Cn2nc(C)cc2C)cc1,0,0.19492063,14624 -9433,CCC(=O)Nc1nnc(-c2ccncc2)s1,0,0.18908998,15057 -9437,Cc1ccc(C(=O)Nc2ncc(C)s2)o1,0,0.29960966,8881 -9447,O=c1oc(-c2ccc(F)cc2)nc2ccsc12,0,0.4767548,4005 -9452,O=C(COc1ccccc1Br)NCc1ccccn1,0,0.13737923,18977 -9455,Cc1cc(-c2ccc(Cl)s2)n[nH]1,0,0.34572798,7231 -9465,CCOC(=O)CC(=O)Nc1ccc(C)cc1,0,0.122810505,19996 -9466,CN(C)c1cc[nH]c(=O)c1C#N,0,0.18086664,15682 -9476,CN(C)C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12,0,0.293002,9142 -9490,CCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,1,0.88904166,113 -9491,CC(C)(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.4904678,3753 -9494,CO/N=C/NC(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.45245534,4452 -9506,O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.15399489,17663 -9535,COc1ccc(S(=O)(=O)Nc2ccc(Oc3ncccn3)c(Cl)c2)cc1,0,0.43815705,4756 -9544,CCN(CC)S(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.33364218,7640 -9551,CNCCCOc1ccc(C)cc1Br,0,0.23956051,11829 -9556,CC(C)NC(=O)c1ccccc1-c1ccccc1,0,0.33796513,7495 -9575,Cc1cc(C)cc(-n2nc(C(=O)/C=C/N(C)C)c(=O)n(C)c2=O)c1,0,0.7702284,624 -9576,Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2C#N)c1,0,0.75288147,740 -9582,Cc1ccc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.21003172,13604 -9583,CC(C)(C)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.39794782,5718 -9593,Cc1cccc(C)c1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C,1,0.78318995,537 -9635,COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1,1,0.3903683,5916 -9641,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.30340812,8733 -9648,Cc1cccnc1NC1OC(=O)c2ccccc21,0,0.37749287,6260 -9660,O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1,1,0.7641276,668 -9673,CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.17541479,16041 -9693,CCOc1ccc(Cl)cc1CN1CCOCC1,0,0.3072428,8589 -9753,CC(C)(NO)/C(=N\O)c1ccccc1,0,0.28829724,9334 -9760,Cc1ccc(NN=C2C(=O)OC(C)(C)OC2=O)c(C)c1,0,0.36969033,6487 -9769,CCOc1ccc(C(=S)N2CCCC2)cc1,0,0.2510584,11186 -9807,CCCSc1nc(C)c2cc(C)cc(C)c2n1,0,0.6132852,1976 -9820,CC1(C(=O)Nc2nnc(C(C)(C)C)s2)Cc2ccccc2C(=O)O1,0,0.31665036,8238 -9838,CCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.27958387,9743 -9883,CCOC(=O)Cn1c(=O)c(-c2ccccc2NC)nc2ccccc21,0,0.37340036,6375 -9897,N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(F)cc1,0,0.7798477,558 -9899,Cc1cc(C)c(C)c(OCC(=O)N2CCCCCC2)c1,0,0.14388677,18448 -9900,COC(=O)c1cccc(NC(=O)c2cccs2)c1C,0,0.22980049,12411 -9903,Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1C,0,0.44122547,4695 -9910,O=C(/C=C/c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.43468204,4833 -9924,COc1cc(C)ccc1OCCCCN1CC(C)OC(C)C1,0,0.30660412,8612 -9940,COc1ccc(-c2noc(CN(C(=O)c3cccs3)C(C)C)n2)cc1,0,0.2813411,9657 -9966,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1Cl,0,0.20921622,13664 -9985,COCCOC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12,0,0.5894661,2266 -9987,Cc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C,0,0.5609421,2616 -9991,CCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F,0,0.14712723,18180 -10000,CSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.23620434,12013 -10020,CC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C,0,0.45162913,4467 -10051,CC(CN1CCOCC1)C(=O)c1ccccc1,0,0.15132011,17883 -10052,CCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1,0,0.25300738,11075 -10061,CCOC(=O)c1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1,0,0.23164138,12282 -10075,CCCC(=NCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.20509154,13911 -10097,O=[N+]([O-])c1ccc2nnn(O)c2c1,0,0.22929733,12442 -10098,CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1,1,0.9567235,11 -10106,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.41793343,5200 -10120,COC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1,0,0.10442334,21240 -10127,CCc1ccc(N2C(=O)NC(=O)C(Cc3ccc(OC)cc3OC)C2=O)cc1,0,0.28025913,9712 -10131,COc1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1,0,0.5195735,3236 -10154,CCOC(=O)CCc1c(C)c2ccc(OCC)c(C)c2oc1=O,0,0.24530059,11529 -10184,COC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.11085691,20828 -10189,CCOc1ccc(NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.45391402,4416 -10212,COc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.19762649,14441 -10214,CC1=C(C(=O)OC(C)C)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.6716593,1370 -10219,CCCC1NC(=O)NC(C)=C1C(=O)OCC,0,0.18732716,15184 -10222,C/C(Nc1ccc(C)cc1)=C(/C#N)C(N)=O,0,0.16420062,16845 -10224,Cc1ccc(P(=O)(CO)c2ccc(C)cc2)cc1,0,0.36524683,6613 -10228,COc1ccccc1CNC(=O)Cn1cccc1,0,0.10369951,21298 -10289,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.16837853,16568 -10290,CC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1,0,0.25175402,11154 -10297,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.22010545,13020 -10312,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2,0,0.24723376,11404 -10314,COCCNc1ccnc2c(Cl)cccc12,0,0.3384532,7481 -10325,COc1cc(C)c(Cl)cc1S(=O)(=O)NCCN1CCOCC1,0,0.20956549,13635 -10346,CCC1C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)n2N=C1C,0,0.710417,1057 -10366,CCOC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1,0,0.09327936,21905 -10382,NC(=O)NC(c1ccccc1)c1ccccc1,0,0.2367373,11976 -10387,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1OC,0,0.097251005,21699 -10392,Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1,0,0.15572987,17523 -10441,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.18567455,15314 -10450,Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1,0,0.86468333,186 -10460,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1Cl,0,0.3388295,7460 -10470,Cc1cccc(C)c1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2,0,0.5181943,3260 -10483,CC(=O)OCCOc1nc(NC(C)C)nc(NC(C)C)n1,0,0.20949745,13640 -10502,Cc1ccccc1OCC(=O)O/N=C(\N)Cc1ccc(Cl)cc1,0,0.3574852,6872 -10548,C=CCNC(=S)NNC(=O)c1ccc(OCC(C)C)cc1,0,0.17223082,16284 -10550,COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1,0,0.18051118,15709 -10568,O=C(O)c1ccc(NC(CSCc2ccccc2F)C(=O)O)c([N+](=O)[O-])c1,0,0.111332014,20796 -10578,OCCNCCCCOc1ccc(F)cc1,0,0.27271608,10084 -10594,COc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1,0,0.4990694,3587 -10600,C=CCNc1oc(-c2cccs2)nc1C#N,0,0.2755634,9938 -10624,CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.27185202,10126 -10646,Cc1ccc(S(=O)(=O)c2c(N)n(CCCO)c3nc4ccccc4nc23)cc1,0,0.847103,248 -10652,Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C,0,0.7903465,503 -10662,CC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.2830327,9567 -10673,CCNc1nc(NCC)nc(C(=O)OCCO)n1,0,0.21366183,13390 -10696,COCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.08686826,22243 -10699,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(F)cc1,0,0.13906626,18842 -10719,Cn1c(=O)c2cn(-c3ccccc3)cc2n(C)c1=O,0,0.26607388,10422 -10749,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C,0,0.4705033,4112 -10768,COc1ccc(CNCCSc2nnnn2C)cc1OC,0,0.17581743,16011 -10799,CCOC(=O)C(C)Oc1ccc2c(CC)cc(=O)oc2c1C,0,0.1493314,18018 -10812,NC(=S)NNc1cc(Cl)cc(Cl)c1,0,0.33604544,7555 -10840,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.2661869,10417 -10843,CCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.4419373,4680 -10848,Cc1ccc(CN2CCN(CC(=O)NC(C)CCc3ccccc3)C2=O)cc1,0,0.15612625,17494 -10852,Cc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.26413256,10515 -10856,CCOc1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.5963025,2176 -10867,COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)ccc2OC)c1,0,0.52229685,3190 -10871,COc1cccc(C2=NOC(C(=O)Nc3ccccc3SC)C2)c1,0,0.3618167,6729 -10877,COC(=O)CNC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1,0,0.07949985,22604 -10887,CCOC(=O)NC(=O)/C(C#N)=N/Nc1c(F)cccc1F,0,0.15029699,17956 -10923,CC(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,0,0.23313066,12175 -10964,Cc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.09644002,21751 -10967,CCC(C)N=Cc1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.34587747,7226 -10971,CCN(CC)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1,0,0.36583748,6595 -10977,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.14991786,17982 -10999,CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1,1,0.7653268,655 -11015,CCC(C)[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC,0,0.12693736,19749 -11017,Cc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.17644034,15976 -11039,CCN(CC)CCCOC(=O)C1(c2ccccc2)CCCC1,0,0.25741762,10858 -11043,CCN(CC)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.16093548,17091 -11054,Cc1ccc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.124806136,19876 -11057,COc1cc(C)c(CNC2CCCCC2)cc1C,0,0.45268187,4444 -11075,CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O,0,0.3444054,7283 -11084,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.09335622,21897 -11097,Cc1ccc(NC(=O)CCn2cccc2)cc1C,0,0.14492513,18346 -11099,CN(Cc1ccccc1)C(=O)Cn1cccc1C(=O)c1ccccc1,0,0.22478583,12717 -11100,Cc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,0,0.4549487,4398 -11113,COC(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc(C(=O)OC)c1,0,0.13234854,19348 -11128,COC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1,0,0.63461494,1728 -11132,CC(C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.14934142,18015 -11143,CCCCS(=O)CC(O)COCC,0,0.22883943,12480 -11155,CCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1,0,0.78193074,546 -11186,COc1ccc(C(=O)c2ccccc2Cl)cc1,0,0.44468477,4624 -11198,CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.34559074,7236 -11202,Cc1ccnc(NS(=O)(=O)Cc2ccccc2)c1,0,0.22132047,12935 -11204,COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.17357154,16180 -11218,N/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.18071187,15692 -11220,CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,0,0.18781497,15129 -11235,CCCN=C(C)C1=C(O)c2ccccc2C1=O,0,0.36499524,6624 -11239,O=C(c1ccc(Cl)c(F)c1F)N1CCOCC1,0,0.12083502,20138 -11272,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1,0,0.70370346,1112 -11282,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.22840379,12493 -11357,CC(C)(C)c1ccc(C(=O)N/C(N)=N/c2nc3ccccc3o2)cc1,0,0.61670184,1929 -11364,COc1cccc(-c2nc3ccccc3s2)c1,0,0.5653767,2561 -11366,CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2,0,0.38364428,6091 -11377,COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.3765571,6292 -11410,CCOc1ccc(C)cc1-n1nc2ccccc2n1,0,0.5909292,2253 -11411,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1,0,0.4312877,4912 -11441,COc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC,0,0.1336328,19251 -11461,CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC,0,0.1614871,17059 -11462,CCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1,0,0.32691124,7842 -11470,CC(C)Cn1cnc2c(=O)oc3ccccc3c21,0,0.3387911,7462 -11472,CCOC(=O)Nc1ccc(NC(=O)OCC)cc1,0,0.19827002,14388 -11478,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.38358587,6095 -11486,COc1ccc(C)cc1N(C)C(=O)c1coc(=O)c2ccccc12,0,0.5302873,3056 -11498,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.21292745,13422 -11513,O=C(NCc1cn2ccccc2n1)c1ccco1,0,0.13590644,19098 -11517,O=S(=O)(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.75195354,745 -11533,CCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl,0,0.7486708,779 -11543,CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,1,0.27001593,10231 -11550,CN(C)/C=N/C(=S)Nc1ccc(F)cc1,0,0.24377152,11592 -11559,COc1ccc(Oc2cc(C)c3ccccc3n2)cc1,0,0.6399899,1670 -11569,CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.29827076,8949 -11574,CCOC(=O)CSc1snnc1-c1ccccc1,0,0.2235715,12803 -11584,COC(=O)c1cn(NC(=O)c2cccc(F)c2)c(=O)c2ccccc12,0,0.2821088,9617 -11590,CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.25574964,10938 -11594,CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C,0,0.73002666,901 -11616,CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1,1,0.8015364,451 -11626,O=C(Nc1ccccc1Cl)c1ccn[nH]1,0,0.18817194,15116 -11627,CCOC(=O)c1cnc2cc(C)nn2c1C,0,0.17990434,15747 -11639,COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1,0,0.30524063,8656 -11645,COc1ccc(Cl)cc1NC(=O)NCCCl,0,0.39317843,5838 -11649,Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.7168033,1017 -11651,CN(C)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.11394085,20628 -11668,O=C1NCCN1CCNS(=O)(=O)c1ccc(F)cc1,0,0.15753157,17373 -11683,Cc1ccc(C)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccccc3)cc12,0,0.3639139,6668 -11692,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCCC1,0,0.40207314,5589 -11699,COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c(OC)c1,0,0.51345253,3337 -11702,CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)[nH]c(C)c1C(C)=O,0,0.43580535,4814 -11714,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1,0,0.38389635,6087 -11720,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1,0,0.25972676,10727 -11725,Cc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,0,0.14715043,18176 -11739,CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.22175096,12909 -11753,O=C(N/N=C\c1cccc(Br)c1)c1ccccc1-n1cccc1,0,0.8334447,296 -11754,Cc1oncc1C(=O)NC(C)C,0,0.20203318,14116 -11763,CC(C)CC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.17254256,16264 -11773,COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccco3)C2)c1,1,0.39214465,5868 -11801,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3)cs2)n1,0,0.15742026,17385 -11895,Cc1ccc(S(=O)(=O)/N=c2\sccn2C)cc1,0,0.28154233,9650 -11910,Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1,0,0.072651036,22833 -11920,CCC(=O)NCCc1nc2ccccc2n1CC,0,0.129207,19570 -11940,CC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1,0,0.18988927,15001 -11945,Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1C,0,0.2875551,9370 -11951,C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,1,0.6229149,1861 -11957,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.47818646,3967 -11969,CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCc2ccco2)C1=O,0,0.5870686,2292 -11984,COc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17115103,16369 -11985,Cc1ccccc1CN1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C,0,0.43129286,4911 -11995,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC(C)c4ccccc4)c(C)nc32)cc1,0,0.725411,938 -12006,CN1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.19856969,14369 -12033,Cc1ccc(/C(O)=C2/C(=O)C(=O)OC2c2ccc(Cl)cc2)cc1,0,0.47429097,4039 -12043,O=C(COc1ccc(Br)cc1)NCc1ccccn1,0,0.15916374,17228 -12055,CCc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.2617225,10626 -12071,Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1,0,0.25975028,10724 -12074,CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,0,0.15221706,17803 -12088,Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.34057352,7392 -12093,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(C(C)C)cc1,1,0.22004111,13022 -12109,Cc1cccn2cc(CCNC(=O)c3ccco3)nc12,0,0.15195358,17824 -12111,C=CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21,0,0.21881698,13078 -12129,Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc32)[nH]c1=O,0,0.32752746,7826 -12171,COC(=O)NNC(=S)Nc1cc(OC)ccc1OC,0,0.22256953,12864 -12175,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC,0,0.34485972,7262 -12180,CCOc1cccc(OCCOCCn2cnc3ccccc3c2=O)c1,0,0.3560225,6922 -12187,Cc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.29262492,9156 -12218,COc1ccc(/C=C\C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1,0,0.6589575,1484 -12233,Cc1cccn2cc(CSc3ccccc3N)nc12,0,0.37417054,6359 -12249,COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1,0,0.3259144,7877 -12258,CCC(C(=O)O/N=C(\N)c1ccc(C)cc1)c1ccccc1,0,0.3323465,7680 -12266,CCOc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.55293816,2729 -12272,O=C(/C=C/Nc1cccc(F)c1)c1ccco1,0,0.5241364,3156 -12276,Clc1ccc(OCCN2CCOCC2)cc1Cl,0,0.33936816,7436 -12277,CCC(C)NCCOCCOc1ccc(F)cc1,0,0.16581593,16741 -12307,CN1CCN(CC(=O)NC2CCCCC2)CC1,0,0.14234148,18577 -12333,CCCCc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.16688089,16670 -12339,CCc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.18667598,15223 -12340,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.24692641,11416 -12353,CC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1,0,0.21643662,13238 -12359,COc1ccc(CNc2cccc(F)c2)cc1Br,0,0.46825862,4152 -12360,COc1cccc(CNc2ccc3c(c2)CCC3)c1,0,0.49413112,3685 -12371,C=C1c2ccccc2NC(=O)N1c1ccc(C)cc1,0,0.61799926,1909 -12376,Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c1,0,0.20368728,14008 -12389,O=C(NCc1ccncc1)Nc1cccc(Cl)c1,0,0.19205843,14860 -12402,CN(C)C(=O)NC(O)C(Cl)(Cl)Cl,0,0.13928817,18821 -12405,CCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.18202113,15603 -12415,Cc1ccc(N/C(CSC(N)=O)=N/S(=O)(=O)c2ccccc2)cc1,0,0.17988203,15750 -12419,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1,0,0.63093287,1767 -12435,COc1ccc(C(=O)NCC(=O)Nc2ccc(F)cc2)cc1OC,0,0.11406363,20621 -12451,CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.18277138,15541 -12462,Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2,0,0.7750322,587 -12467,CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.25100097,11190 -12475,CCNc1nc(OC)nc(Oc2ccc(C(=O)OC)cc2)n1,0,0.3612703,6750 -12482,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1,0,0.5855569,2314 -12489,CCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.32296652,7977 -12542,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1,0,0.47235686,4081 -12556,CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1,0,0.3857684,6042 -12594,CCN(CC)CCOc1ccc2c(c1)C(=NO)c1cc(OCCN(CC)CC)ccc1-2,0,0.6387419,1688 -12604,O=C(Oc1ccc(Br)cc1)c1cncc(Br)c1,0,0.34742838,7188 -12613,Cc1ccc(CS(=O)(=O)CCC(=O)NCCC(C)C)cc1,0,0.06807473,22992 -12622,CC(Sc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.18708529,15199 -12640,CCCN1CCN(C(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)CC1,0,0.28416649,9517 -12643,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1,0,0.63460916,1729 -12678,Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1,0,0.38399532,6084 -12692,O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCC2(CC1)OCCO2,0,0.30015373,8861 -12698,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.22135884,12932 -12700,CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.3170036,8216 -12708,Cc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1,0,0.27801368,9828 -12740,COc1cccc(C2=NOC(C(=O)NCc3cccs3)C2)c1,1,0.7082839,1076 -12771,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.10991038,20890 -12781,O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1,0,0.47628438,4012 -12792,CCCCN(CC)C(=O)Cc1ccccc1OC,0,0.110248566,20867 -12800,COc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C(C)=O)cc1,0,0.33250466,7673 -12808,CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1,0,0.2203187,13005 -12813,N#Cc1c(-c2ccc(F)cc2)nc2n(c1=O)CCS2,0,0.55956393,2640 -12827,CC(C)OP(=O)(Nc1cccc2ccccc12)OC(C)C,0,0.31110215,8446 -12842,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.29337364,9128 -12846,O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F,0,0.09706028,21710 -12847,Cc1c(Cl)cccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.09227246,21961 -12849,O=Cc1cccn1Cc1ccc(Cl)cc1Cl,0,0.55181944,2740 -12856,CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.4296812,4944 -12874,CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C(C)=O)c1C,0,0.5325383,3024 -12888,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1,0,0.4262136,5017 -12892,CCN(CC)C(=O)CNC(=O)Cc1ccc(Cl)cc1,0,0.083294965,22407 -12907,CC1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.33453444,7615 -12965,CCC1=[N+](C)CCn2c(C)ccc21,0,0.23005432,12396 -12966,Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.34171197,7353 -12970,CC(=O)NC(C)Cc1ccccc1,0,0.16552325,16759 -12975,CC(NC(=O)CCOc1ccccc1)c1ccccc1,0,0.20190133,14126 -12978,Cc1ccc(C(=O)CSc2nc3ccccc3o2)cc1,0,0.46869847,4148 -12983,CCCCP(=O)(CCCC)Cc1ccccc1,0,0.27789775,9836 -13035,COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1,0,0.14491244,18349 -13042,COC(=O)C(C)N(C(=O)c1cccc(Cl)c1)c1c(C)cccc1C,0,0.2665579,10401 -13043,Nc1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.26787186,10336 -13049,COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C,0,0.24855423,11339 -13050,Cc1cc(C)c(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c(C)c1,0,0.19234586,14830 -13057,COc1ccc(CN2CCOCC2)cc1,0,0.23014732,12387 -13058,CN(C)c1ccc(CN2CCCCC2)cc1,0,0.27073368,10195 -13085,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.30848977,8537 -13111,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c(C)c1,0,0.20955782,13636 -13120,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.13809225,18916 -13126,Fc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c(Cl)c1,0,0.8247863,335 -13134,CCN(CC)CC(O)COc1ccc2c(c1)OCO2,0,0.18595707,15289 -13139,CCOC(=O)C(NC(=O)NC1CCCCC1)(c1ccccc1)C(F)(F)F,0,0.23949651,11832 -13140,COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(C)=O)C(F)(F)F,0,0.24820217,11354 -13161,O=C(COc1ccc(Br)cc1)N1CCC(c2ccccc2)C1,0,0.20403133,13988 -13167,COCC(=O)Nc1cc(OC)cc(OC)c1,0,0.15900655,17245 -13168,COC(=O)C1=C(C)NC(=O)NC1c1ccsc1,0,0.18453383,15406 -13177,COc1ccc(CN2CCOCC2)cc1OC,0,0.17340092,16195 -13182,CCCCNC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.24883428,11328 -13223,C=CCNC1=C(Cl)C(=O)N(c2cccc(Cl)c2Cl)C1=O,0,0.5284979,3096 -13229,C=CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S,0,0.33550727,7577 -13230,Cc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(C)c1,0,0.55160165,2743 -13235,CCOC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,0,0.31728622,8205 -13252,CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.16318138,16916 -13282,CCN(c1cccc(C)c1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.17534564,16047 -13290,Cc1nnc(SCc2ccc3c(c2)OCO3)s1,0,0.10328452,21320 -13294,COc1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1,0,0.39068076,5906 -13300,COc1ccc(C(=O)Nc2nc(N3C(=O)c4ccccc4C3=O)n(-c3ccccc3)n2)cc1,0,0.58619356,2305 -13313,C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1,0,0.4753791,4028 -13318,Cc1ccc(-c2noc(CN3CCCCC3)n2)cc1,0,0.16911535,16504 -13319,COc1cc(CNn2nnnc2N)ccc1OCC(=O)NC(C)(C)C,0,0.17369902,16174 -13320,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,0,0.349763,7122 -13325,Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1,0,0.43467233,4834 -13327,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc(C)cc1,0,0.5474346,2801 -13345,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N(C)C)c1C,0,0.48444653,3868 -13359,CCCC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.11883343,20278 -13363,COc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.42312685,5068 -13366,CN(C)C(=O)Oc1ccc2ccccc2c1Cl,0,0.35581756,6925 -13386,Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1,0,0.4180737,5197 -13408,O=C(COc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.49692225,3630 -13426,O=C(Cc1ccc(F)cc1)NCCc1ccc(F)cc1,0,0.21175312,13479 -13436,CCc1ccc(N=C2N=C(N)c3ccccc32)cc1,0,0.6618297,1458 -13438,CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1,0,0.23211597,12251 -13465,NS(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.23679659,11972 -13468,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccc(C)cc1,0,0.43090782,4918 -13489,CCc1c(C)sc(NC(=O)c2cc(CC(C)C)on2)c1C#N,0,0.72571206,936 -13492,CC(C)Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.3926729,5856 -13495,CCCc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1,0,0.10823302,20997 -13531,COc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.1839158,15448 -13532,COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.13425122,19206 -13535,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1C,0,0.16399442,16859 -13551,Cc1c(C(=O)NC(C)C)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.05881062,23244 -13572,CCOc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O,0,0.19785996,14422 -13577,COc1ccccc1NC(=O)CCn1cccc1,0,0.11192632,20751 -13578,O=C(CCn1cccc1)Nc1ccc(F)cc1,0,0.15913275,17229 -13584,Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.11773531,20373 -13593,CCCN(CCC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.2679884,10331 -13596,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.16072464,17109 -13608,CNC(C)c1cc(OC)ccc1OC,0,0.16904038,16509 -13626,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1OC,0,0.082016185,22486 -13657,CCOC(=O)N1CCN(c2c(NCCCN(CC)CC)c(=O)c2=O)CC1,0,0.14970738,17995 -13687,COc1ccc(N2C(=O)CCC(C(=O)NCc3ccccn3)C2c2ccc(F)cc2)cc1,0,0.1681799,16583 -13719,CCOc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,0,0.20688534,13799 -13723,CCCNC(=O)c1csc2c1CCCCC2,0,0.27280006,10082 -13729,CC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1,0,0.36008468,6786 -13731,CCOC(=O)c1cccc(C(=O)Oc2ccccc2)n1,1,0.21824677,13119 -13771,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)CC1,0,0.07953721,22600 -13778,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(C)cc3)c(C)c2c1,0,0.3527739,7042 -13781,COc1ccc(Br)cc1CNC(=O)Nc1cccs1,0,0.28731108,9386 -13782,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCOCC1,0,0.1465352,18221 -13802,COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.5941249,2211 -13811,CCOc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.3083134,8543 -13824,COc1ccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)cc1OC,0,0.21498306,13325 -13848,CCC(C)N1CC(C(=O)O)CC1=O,0,0.13754027,18963 -13850,O=C(O)c1ccc(NC(CSCc2ccc(F)cc2)C(=O)O)c([N+](=O)[O-])c1,0,0.13287377,19306 -13875,O=C1NC2(CCCCC2)N=C1c1ccc(Br)cc1,0,0.3594556,6806 -13880,COc1cccc(C(=O)NCCN2CCOCC2)c1,0,0.12649114,19779 -13881,Cc1cccc(N2C(=O)CSC2c2cccnc2)c1,0,0.20772593,13741 -13889,Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.6060725,2065 -13914,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1,0,0.8287067,321 -13931,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C,0,0.4562275,4372 -13944,Cc1cc(NC(=O)c2cc3ccccc3oc2=O)no1,0,0.31443465,8324 -13958,COc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1412401,18672 -13978,ON1C2CCCCC2N(O)C1c1ccccc1,0,0.4011956,5615 -13988,CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.34544766,7242 -13997,CCC(C(=O)O/N=C(\N)c1ccccc1)c1ccccc1,0,0.32709745,7838 -14013,COc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.42875716,4962 -14018,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(F)c(F)cc1Cl,0,0.4804539,3937 -14021,CCOC(=O)C(C)Oc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.3088999,8518 -14033,CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1,0,0.15275784,17761 -14061,Cc1cc(C)n(CC(O)Cn2c(C)c(C)c3ccccc32)n1,0,0.43062925,4924 -14074,OC1CCN(C(=S)NCCc2ccccc2)CC1,0,0.13559726,19124 -14075,Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1,0,0.457982,4335 -14076,CCCN(CCC)C(=O)Cc1coc2ccc3ccccc3c12,0,0.42848414,4972 -14080,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)ccc12,0,0.307414,8582 -14093,COCc1n[nH]c(=S)n1-c1ccccc1,0,0.15893403,17253 -14110,COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1ccccn1,0,0.53632605,2963 -14155,COC(=O)Cn1cnc2ccccc2c1=O,0,0.14698404,18192 -14159,CCSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,0,0.17500238,16068 -14181,COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1,0,0.3106062,8464 -14186,CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.10256984,21366 -14230,Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)CC2=O,0,0.37174267,6429 -14232,O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1,0,0.26715297,10375 -14242,O=C(c1ccco1)N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.20711021,13786 -14252,O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO,1,0.85670346,221 -14269,O=C1CC(N(C(=O)c2ccco2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1,0,0.4599746,4305 -14290,CCOCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.20726962,13777 -14296,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCCCC3)c(C)cc21,0,0.22579826,12657 -14315,CC1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.41631627,5242 -14318,Cc1cccc(OCC(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)c1C,0,0.55038494,2762 -14333,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.18440689,15417 -14358,COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC,0,0.20462327,13948 -14373,CN1C(=O)CC(C(=O)O)SC1=Nc1cc(Cl)c(O)c(Cl)c1,0,0.42022026,5144 -14382,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(O)c1,0,0.17304748,16220 -14384,COc1ccc(-c2nc(CCNC(=O)c3ccc(Br)o3)cs2)cc1,0,0.40037116,5644 -14388,CCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.38317472,6105 -14404,Cc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C,0,0.5282207,3099 -14419,O=C(CSc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.3578655,6862 -14442,C/C(CC(C)(C)C1CCCCC1)=N\NC(N)=S,0,0.28163472,9645 -14466,COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1,0,0.39780328,5723 -14508,Cc1ccc(SC(=O)COc2ccc(C)c(C)c2)cc1,0,0.46921605,4137 -14518,CC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.18591514,15292 -14524,COc1ccc2oc(C(F)(F)C(F)(F)F)cc(=O)c2c1,0,0.3063924,8617 -14529,COc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1,0,0.39954728,5667 -14554,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.1915758,14890 -14558,CC(C)(C)c1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.17035522,16424 -14561,COc1ccccc1CN1CCSCC1,0,0.22770256,12529 -14621,CCCNC(=O)NCc1ccc(N2CCCC2=O)cc1,0,0.13865815,18863 -14701,CCN1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.32600003,7871 -14706,CSc1ccccc1C(=O)Nc1cccc(C)c1,0,0.26674205,10394 -14716,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1OC,0,0.22886637,12477 -14764,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.33247566,7675 -14775,COCCNS(=O)(=O)c1cc(Br)ccc1OC,0,0.25706822,10873 -14776,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C)c1C,0,0.2951074,9067 -14785,CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.3386097,7469 -14788,C/C(=N\NC(N)=O)C1(C)CCCCC1,0,0.14828819,18095 -14796,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2708413,10189 -14824,CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12,0,0.47841254,3960 -14838,O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.22103687,12952 -14840,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1,0,0.24440879,11565 -14848,Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1,0,0.15618196,17487 -14850,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.17286971,16238 -14860,Nc1nc(SCc2nc(-c3ccccc3)no2)[nH]c(=O)c1-c1ccccc1,0,0.53316134,3016 -14866,CS(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.11236735,20727 -14872,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)s1,0,0.22681476,12592 -14894,COC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.14944395,18009 -14906,COc1ccc(C(=O)NCc2cccnc2)cc1Br,0,0.15365818,17688 -14910,COc1ccc(OC(=O)N(C)C)c(CN(C)C)c1,0,0.17448579,16102 -14914,O=c1c2ccccc2[nH]c(=S)n1CC1CCCO1,0,0.2019211,14124 -14920,Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCc2ccccc21,0,0.7123688,1042 -14923,CC1CCN(C(=S)NC(=O)c2ccccc2)CC1,0,0.10422987,21262 -14936,Cc1sc(NC(=O)CSC2=NCCS2)nc1-c1ccccc1,1,0.50162816,3538 -14951,COc1ccc(CNc2ccccc2SC)cc1OC,0,0.35780066,6863 -15011,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1,0,0.40623152,5480 -15017,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2)CC1,0,0.10847425,20979 -15024,Cc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,0,0.21077506,13559 -15033,COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.18671657,15220 -15039,C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1,0,0.19454709,14655 -15047,O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1,0,0.22910684,12460 -15076,CCCN(CCC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.10179051,21423 -15095,CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O,0,0.079422005,22609 -15111,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1OC,0,0.10038018,21509 -15123,Cc1ccccc1-n1nc(C(=O)O)cc1-c1ccccc1,0,0.18531257,15342 -15129,CCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1,0,0.30571926,8638 -15144,CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1,0,0.18098629,15672 -15153,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1,0,0.46277308,4247 -15157,CC(C)OCCCNC(=O)C1CCC(=O)N1C1CCCC1,0,0.075055666,22740 -15175,CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3c(C)cccc3C)ccc21,0,0.20176469,14139 -15182,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2C)c1F,0,0.32022092,8097 -15183,Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3)cc1,0,0.2587516,10789 -15185,O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccccc1,0,0.11417565,20615 -15194,CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O,0,0.5625948,2596 -15197,Cc1ccccc1NC(=S)NN1CCN(C)CC1,0,0.2374561,11946 -15200,CCCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.6228122,1863 -15203,CCOC(=O)C1(C)/C(=N/Nc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1,0,0.422196,5093 -15204,Nc1nc(CSc2nnnn2-c2ccc(Cl)cc2)nc(N2CCOCC2)n1,0,0.51858896,3250 -15209,C=CCc1ccc(OCCCN2CCCC(C)C2)c(OC)c1,0,0.22471675,12725 -15223,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.20095709,14208 -15236,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccc(F)cc2)s1,0,0.54411936,2856 -15280,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3OC)nc3ccccc23)C1,0,0.4381351,4757 -15303,CCOC(=O)c1cccnc1SCC(=O)N(CC)c1cccc(C)c1,0,0.18776606,15136 -15310,COc1ccccc1CNn1c(-c2cccc(C)c2)nc2ccccc2c1=O,0,0.73658746,860 -15319,C=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1,0,0.47250956,4077 -15344,CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0,0.33012784,7748 -15345,Cc1ccc(CCN2CC(C(=O)NCCCOC(C)C)CC2=O)cc1,0,0.10677566,21080 -15347,Cc1ccc(C)c(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.08058676,22547 -15351,C=CCNC(=S)NNC(=O)C(CCC(C)C)CC(C)O,0,0.13693018,19013 -15359,CC#CP(=O)(OC)C(O)(CF)c1ccccc1,0,0.27481702,9968 -15374,CC(C)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.46967995,4130 -15385,COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1,0,0.5184455,3253 -15400,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1,0,0.123956524,19930 -15410,CCCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.15346947,17705 -15415,CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1,0,0.2856282,9456 -15452,O=C(O)CC(=O)Nc1cc(Cl)ccc1O,0,0.116959535,20422 -15454,Cc1ccc2c(c1)c(CC(=O)Nc1ccc(C)c(F)c1)c(C(=O)O)n2C,0,0.34776857,7173 -15464,CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O,0,0.15451649,17615 -15467,CCCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1,0,0.35526296,6947 -15496,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1,0,0.36325583,6689 -15539,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=O)[nH]c2c1,0,0.1202183,20192 -15550,Cc1ccc2c(c1)N(CCC(=O)NC(C)C)C(=O)CO2,0,0.14727613,18160 -15579,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.15476565,17597 -15584,COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1,0,0.48582602,3836 -15607,CCC(C)NC(=O)CSc1ncccc1C(=O)O,0,0.0994156,21567 -15615,COc1cccc(CNC(=O)c2c[nH]n3c(=O)c(Cl)c(C)nc23)c1,0,0.24661925,11439 -15627,O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.20536418,13897 -15636,CCOc1ccc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.63856876,1690 -15644,COc1ccccc1NC(=O)/C=C/C(N)=O,0,0.4261011,5020 -15651,COc1ccc2cc3cc(C(=O)NC(C)C)oc3nc2c1,0,0.56275535,2593 -15656,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.11215474,20741 -15679,CCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.16339321,16901 -15690,CCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.2306279,12358 -15715,CC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.31140578,8435 -15717,COc1ccc(C2NCc3ccccc3-n3cccc32)cc1,0,0.7486772,778 -15719,Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)s1,0,0.39580235,5772 -15727,CCCCn1nnc(NC(=O)CCC)n1,0,0.14613068,18253 -15745,CCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1,0,0.529913,3063 -15748,CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.15458448,17610 -15753,CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.35841906,6843 -15762,CCCCNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.39812136,5711 -15764,CCC(C)NC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.28771943,9360 -15790,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1,0,0.22078268,12971 -15791,CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.12756652,19707 -15815,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,1,0.15193714,17826 -15827,CCN1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1,0,0.11987148,20212 -15855,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)ccc1F,0,0.19936611,14317 -15875,COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F,0,0.34587464,7227 -15899,COc1ccc(C2SCC(C(=O)NCc3ccc(F)cc3)N2C(C)=O)cc1,0,0.1964852,14507 -15908,Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1C,0,0.095390335,21794 -15927,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(Cl)c1,0,0.23760433,11936 -15935,CC(=O)Nc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1,0,0.15813985,17310 -15945,CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12013971,20202 -15949,CC(C)CCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1287605,19601 -15963,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.063571036,23122 -15979,CCOc1ccc(N=c2scc(-c3ccccc3)n2CCO)cc1,0,0.6549133,1525 -15984,CCOc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,0,0.41606262,5245 -15996,CC12CC3CC(C)(C1)CC(CN)(C3)C2,0,0.2650193,10470 -16001,COc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1,0,0.6026237,2103 -16009,COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.63881916,1685 -16020,CCc1c(C)sc(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1C#N,1,0.87099713,166 -16036,Clc1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.40210363,5588 -16042,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.18844515,15102 -16049,CCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.48575836,3843 -16050,CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.5053168,3469 -16054,COc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C)cc2)cc1OC,0,0.08294165,22429 -16076,CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.088796295,22145 -16077,Cc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.27850232,9802 -16086,CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.23810741,11903 -16088,CCCCN1CC(C(=O)NCc2ccc(C)cc2)CC1=O,0,0.12612982,19807 -16095,CCOC(CNC(=O)CCc1c(C)nc2nc(C)nn2c1C)OCC,0,0.14892939,18048 -16099,Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)CC(C)C1,0,0.09074794,22042 -16103,COC(=O)C(NC(=O)CCc1c(C)nc2ncnn2c1C)C(C)C,0,0.09432702,21845 -16110,Cc1cccc(NC(=S)NCc2cccn2C)c1,0,0.13761611,18954 -16111,O=C(NCCN1CCOCC1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.103456736,21315 -16122,CC(c1ccccc1)N1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,0,0.12789908,19675 -16158,CC(=O)NC1=NN(C(C)=O)C(c2sccc2C)S1,0,0.18429106,15426 -16213,O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.18921627,15050 -16270,CC(=O)Nc1ccc(NC(=O)CSCCc2ccccn2)cc1,0,0.08068372,22543 -16283,CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2,0,0.32937422,7762 -16288,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.14444663,18393 -16325,COc1ccc(C2=NOC(C(=O)NCc3ccccn3)C2)cc1,0,0.501144,3548 -16327,COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1,0,0.32530528,7900 -16334,CCCNC(=O)c1cc(C)no1,0,0.14321414,18500 -16336,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(CC(N)=O)c1ccccc12,0,0.14438419,18401 -16364,CCCS(=O)(=O)n1nc(-c2ccccc2)cc1N,0,0.2048925,13928 -16378,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.55927265,2643 -16400,COc1cc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.4916112,3732 -16409,CCC(C)c1ccc(OCCN2CCCC2)cc1,0,0.31814504,8169 -16417,Cc1cccc(C(C)(C)C)c1OCCCCN1CCCC1,0,0.33352673,7641 -16455,COC(=O)C(C)(C)NC(=O)c1cccs1,0,0.18202336,15602 -16463,FC(F)(F)c1ccccc1NC(=S)NN1CCOCC1,0,0.25569746,10939 -16479,Cc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C)cc3)CC2)cc1,0,0.3375426,7508 -16490,COc1cccc(NC(=O)CN2CCC(C)CC2)c1,0,0.22841424,12492 -16504,Cc1cc(C)c2ccc(C(=O)O)nc2c1O,0,0.26345196,10549 -16509,CCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.35001564,7116 -16535,Cc1cccn2cc(CNS(=O)(=O)c3cccc(F)c3)nc12,0,0.14514758,18327 -16586,Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c(C)c1,0,0.16683623,16680 -16588,CCN(CC)S(=O)(=O)c1ccc(OC)nc1,0,0.23877932,11865 -16604,CCC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O,0,0.08277164,22441 -16654,O=C(NCc1ccccn1)c1ccc(Cl)s1,0,0.19322,14768 -16667,O=C(Nc1ccccc1F)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.081240654,22507 -16678,O=C(NCc1ccc(Cl)cc1)c1cnccn1,0,0.19018866,14989 -16680,O=C1C=C(c2ccc(Cl)cc2)OC2(CCCC2)O1,0,0.32026967,8095 -16682,CCC(CC)C(=O)NCCN1CCN(C(=O)C(CC)CC)CC1,0,0.100870736,21478 -16710,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.37338442,6377 -16729,CCOc1ccc(N2CC(=O)N(c3ccc(OCC)cc3)CC2=O)cc1,0,0.31693882,8219 -16732,CCC(C)NC(=O)c1ccc(CSCc2cccc(F)c2)o1,0,0.16760984,16617 -16733,CCN(CC)Cc1c(-c2ccccc2)[nH]c2ccc(C)cc2c1=O,0,0.6208701,1883 -16738,Cn1cc(SCC(=O)O)c2ccccc21,0,0.20696427,13796 -16742,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCC2)cc1,0,0.15466262,17603 -16756,CCOc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OCC)c1OCC,0,0.3492111,7134 -16771,O=C(O)CSc1ccccc1C(=O)O,0,0.07833992,22647 -16781,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.4466945,4595 -16817,COC(=O)CNC(=O)CNC(=O)Nc1ccccc1Cl,0,0.12995784,19525 -16818,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.16766374,16609 -16823,COc1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1,0,0.3020024,8787 -16832,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.404826,5509 -16834,C=CCn1c(=NC(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21,0,0.30062178,8840 -16840,CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.29055804,9225 -16843,O=S(=O)(c1ccccc1)N1CCOCC1,0,0.17858757,15833 -16845,O=C(Cc1ccccc1)Nc1ccccc1C(=O)O,0,0.08652671,22264 -16848,Cc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.510282,3380 -16853,Cc1cc(C)cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.4241933,5048 -16855,Cc1cc(C)c(S(=O)(=O)NCCn2c(C)cc3ccccc32)c(C)c1,0,0.4802322,3943 -16877,Cc1ccc(C)c(OCC(=O)NCCN(C)C)c1,0,0.13817282,18908 -16880,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.38275787,6113 -16891,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O,0,0.15423228,17639 -16894,CCCC(=O)Nc1ccc(Br)cn1,0,0.22139002,12929 -16896,Cc1c(Cl)cccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.34942207,7130 -16907,COC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1,0,0.11150492,20780 -16945,C#CCSc1nnc(-c2ccc(OC)cc2)o1,0,0.23866503,11870 -16956,Cc1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(C)cc2)cc1,0,0.20538677,13896 -16991,CC(C)NCCOc1cccc(Br)c1,0,0.30160263,8804 -17004,CCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.28819808,9338 -17009,CCOc1ccccc1NC(=O)Nc1cccc(C(C)=O)c1,0,0.20500171,13915 -17014,Cc1cnc(NC(=O)CSc2nnc(C)s2)s1,0,0.14072415,18712 -17019,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,0,0.31080043,8459 -17021,CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.11787707,20361 -17029,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c(OC)c1,0,0.20371284,14006 -17034,COc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.3677699,6535 -17039,CN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N,0,0.25391614,11028 -17040,CCCCOC(=O)C1CCCC(C)N1,0,0.17009026,16444 -17061,CSc1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.096206255,21760 -17067,CC(=O)Nc1ccc(N(C)S(C)(=O)=O)cc1,0,0.12675503,19757 -17101,CCCCOCCCNC(=O)c1ccc(OCC)cc1,0,0.20748018,13755 -17107,Cc1ccc(OCC(=O)NC2CCCC2)c(C)c1,0,0.20154355,14154 -17110,N#CCCn1cc(/C=N/O)c(-c2ccc(F)cc2)n1,0,0.4064939,5474 -17113,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCCCCC2)cc1,0,0.105522275,21170 -17118,O=C(NCCCc1ccccc1)c1ccccc1,0,0.23028272,12376 -17132,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(Br)cc3)c(C)s2)c1C,0,0.7668226,642 -17141,CCOc1cccc(OCCCOc2ccccc2)c1,0,0.50277835,3517 -17154,CCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1,0,0.22423314,12763 -17165,O=C(NCc1cccnc1)c1cc2ccccc2oc1=O,0,0.20560564,13882 -17169,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccccc1,0,0.32555264,7887 -17175,CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1,0,0.29137033,9201 -17185,Brc1ccc(OCCCN2CCOCC2)cc1,0,0.25434005,11006 -17196,COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,0,0.32708514,7839 -17198,O=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.28405777,9521 -17231,CCOc1ccc(CC(=O)NCCc2ccccc2)cc1,0,0.19648544,14506 -17261,CCC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.17340727,16194 -17276,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1C,0,0.2644346,10497 -17289,COc1cccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)c1,0,0.702997,1117 -17299,COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.09302769,21921 -17316,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)on1,0,0.5921495,2236 -17344,O=C(NCCCN1CCOCC1)c1ccc(Cl)s1,0,0.20601158,13857 -17367,CC(c1nc2ccccc2c(=O)[nH]1)N1CCN(C)CC1,0,0.16231842,16983 -17383,CC(NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccccc1,0,0.77355766,597 -17386,CSc1ccccc1C(=O)NCCSc1ccccc1,0,0.17735109,15912 -17402,CCOC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1,0,0.12004497,20204 -17407,O=C(Nc1ncc(Cl)cn1)c1cccs1,0,0.23434605,12102 -17468,Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cccc(Cl)c1,0,0.57545406,2446 -17488,CC(C)CC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.115409665,20527 -17507,CN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0,0.5276887,3108 -17508,OC1CCCN(Cc2ccccc2)C1,0,0.20860077,13701 -17512,CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC,0,0.53428847,2991 -17524,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1,0,0.16851756,16555 -17564,COc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.1760034,16001 -17607,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c1,0,0.13286535,19309 -17610,Cc1ccc(SCCNC(=S)Nc2ccc(C)c(C)c2)cc1,1,0.707042,1086 -17636,COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccccc1,0,0.13711601,18994 -17646,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1,0,0.17531541,16051 -17660,CCOc1ccccc1NS(=O)(=O)N(C)C,0,0.21304686,13414 -17708,CCCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.30372098,8726 -17715,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.31576577,8275 -17717,COc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.44047382,4708 -17719,O=C(CN1CCSCC1)N/N=C/c1ccccc1F,0,0.15521123,17557 -17734,O=C([O-])CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.16060042,17117 -17744,COCc1cc(C)nc(N2CCN(Cc3ccccc3)CC2)c1C#N,0,0.4999067,3569 -17772,O=C(NC1CCS(=O)(=O)C1)Oc1ccccc1,0,0.12730141,19729 -17778,O=C(CCc1c[nH]c2ccccc12)NC1CC1,0,0.14419179,18416 -17815,Cc1cc(C)cc(NC(=O)CC2NCCNC2=O)c1,0,0.11091728,20824 -17821,Cc1ccccc1CSCCNS(C)(=O)=O,0,0.2034972,14023 -17822,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCC1,0,0.16702728,16657 -17830,COc1ccc(Cl)cc1NC(=O)/C=C\C(=O)O,0,0.2851016,9487 -17841,COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O,0,0.17574689,16017 -17845,CCCOc1ccccc1NC(=O)/C=C/C(N)=O,1,0.4199535,5149 -17858,CCn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.32171077,8032 -17868,O=C(c1ccc(Cl)cc1)c1cn[nH]c1-c1ccccc1O,0,0.7497349,768 -17871,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O,0,0.37143776,6441 -17899,CCOc1cc(C(=O)Nc2cccc3ncccc23)cc(OCC)c1OCC,0,0.72816294,917 -17908,CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1,0,0.29304352,9140 -17914,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16764891,16612 -17918,CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.1885806,15093 -17928,CCN=C(NCC)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.22278932,12850 -17951,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccccc1Cl,0,0.3557474,6927 -17952,CC(NC(=O)Nc1ccc(Cl)cc1)C(c1cccs1)N1CCOCC1,0,0.1431718,18501 -17958,CCC(=O)NC(C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.08292283,22431 -17962,CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.31653652,8245 -17993,C=CCSc1n[nH]c(-c2ccccc2)n1,0,0.123548195,19954 -18041,CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.5564646,2686 -18045,CCCc1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1,0,0.14322564,18499 -18048,COc1ccc(C(=O)Oc2cccnc2)cc1,0,0.22969961,12416 -18049,Cc1ccc(C(C)C)c(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.19221552,14850 -18055,C=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S,0,0.41369396,5300 -18079,CCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1,0,0.42633393,5014 -18088,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.1020018,21409 -18092,Cc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.722823,963 -18107,CCCCN1CNC(=S)N(c2cc(C)ccc2C)C1,0,0.29758623,8967 -18113,C[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0.26321414,10559 -18120,Clc1ccc(/C=N/c2c(-c3ccc(Cl)cc3)nc3n2CCS3)cc1,0,0.8783646,138 -18122,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccccc1,0,0.25796935,10825 -18132,COc1ccccc1NC(=O)C(CC=C(Cl)Cl)C(C)=O,0,0.2862182,9433 -18154,C=CCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.16440234,16830 -18169,CCOc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1,0,0.69230825,1201 -18181,CC1=CC(=O)C=CC1(C)C(Cl)(Cl)Cl,0,0.5421655,2886 -18182,O=C(Nc1ccc(Br)cn1)C1CCCN1S(=O)(=O)c1ccccc1,0,0.16817562,16584 -18203,CCCCCn1c(=NC(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.96825856,2 -18228,CCCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.3386321,7466 -18247,CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.5786502,2412 -18257,O=C(CN1CCN(C2CCCCC2)CC1)c1c[nH]c2ccccc12,0,0.2974314,8972 -18275,COC(=O)Cc1c(C)nc2nc(NCc3ccccc3OC)[nH]n2c1=O,0,0.19147195,14894 -18291,CCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3,0,0.5917519,2241 -18311,C=CCN1C(=NC(=O)CC)SC2CS(=O)(=O)CC21,0,0.14777043,18130 -18315,COc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1,0,0.48098752,3924 -18346,CCCCCCCCC/C(=N\O)c1ccccn1,1,0.5760616,2441 -18353,COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC,0,0.22563368,12663 -18354,CCOc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1,1,0.3791407,6214 -18359,O=C(CNC(=O)c1ccc(Br)cc1)NCCc1nc2ccccc2[nH]1,0,0.13257827,19330 -18364,COc1nc(OCCNC(C)=O)nc(N(C)C)n1,0,0.18928367,15047 -18378,O=c1oc2ccccc2c(Nc2ccc(O)cc2)c1[N+](=O)[O-],0,0.6167862,1927 -18380,Cc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1,0,0.35694587,6896 -18389,CCOC(=O)C1(C)/C(=N/Nc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1,0,0.4194616,5158 -18399,CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1,0,0.27534866,9944 -18400,CCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.30747688,8578 -18407,CC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.23707819,11959 -18424,C=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O,0,0.26373428,10535 -18426,Cc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1,0,0.35491017,6964 -18438,Cc1ccc2c(C(=O)CN3CCOCC3)c(C)[nH]c2c1,0,0.37188458,6424 -18440,O=C(CN1CCOCC1)c1c[nH]c2ccccc12,0,0.20683773,13807 -18442,Cc1cccc(C)c1N1CC(=O)N(c2c(C)cccc2C)CC1=O,0,0.47757527,3984 -18444,CCOC(=O)Cn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21,0,0.45035326,4501 -18453,Clc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.22956103,12430 -18460,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1,0,0.25074172,11209 -18466,CCCC(C(=O)O)N1C(=O)/C(=C2\C(=O)N(C)c3ccccc32)SC1=S,0,0.35978174,6795 -18478,CCOC(=O)c1cc(CC)sc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.6238206,1844 -18486,CC(O)CNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.21258932,13434 -18498,CC(C)(C)NC(=O)CSC(=Nc1cccc(F)c1)NC#N,0,0.2787718,9787 -18514,CCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.2862184,9432 -18531,CCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.44005802,4717 -18535,CCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.295177,9062 -18543,CCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.3193742,8128 -18569,O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1,0,0.19973405,14294 -18580,Cc1cc(C)cc(N2C(=O)CC(n3nc(C)cc3C)C2=O)c1,0,0.28607306,9441 -18589,CCOc1cccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)c1,0,0.7151317,1032 -18595,O=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4ON=C(c5ccccc5Cl)[C@H]43)[C@@H]2C(=O)N1c1ccc(Cl)cc1,0,0.5950748,2198 -18615,Cc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C,0,0.835343,287 -18617,Cc1[nH]c2ccccc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,0,0.39287046,5848 -18625,Cc1ccc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2c1,0,0.28797778,9348 -18637,COC(=O)[C@@H](NC(=O)NCc1ccc(F)cc1)C(C)C,0,0.14718679,18169 -18642,CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.1551448,17566 -18661,CCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.26707363,10378 -18668,CCC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.30685422,8603 -18679,Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21,0,0.58039033,2378 -18688,CCOc1ccc(NC(=O)N[C@@H](CCSC)C(=O)OC)cc1,0,0.1557687,17521 -18693,Cc1cccc(C2NC(=O)c3c(sc(C)c3C)N2)c1O,0,0.64798206,1588 -18696,CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.709057,1069 -18697,CCCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)c1,0,0.41680527,5224 -18707,CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S,0,0.19081482,14942 -18712,CCC1SC2=NC(C)=C(C(=O)OCC(C)C)C(/C=C/c3ccccc3OC)N2C1=O,0,0.6489646,1579 -18721,N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1,0,0.5246851,3148 -18727,Cc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.15323491,17728 -18731,COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1,0,0.70908314,1068 -18732,Cc1cc(SCC#N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.6680083,1400 -18734,Cc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N,0,0.41500026,5273 -18735,CCOC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.26451457,10491 -18736,CC(C)OC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.32880798,7779 -18739,CCOc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.32834166,7792 -18748,CCC(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.14533247,18315 -18752,Cc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1,0,0.42173412,5102 -18759,CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.29763177,8965 -18766,CCCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.5422706,2884 -18784,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1,0,0.0689381,22965 -18802,CCCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)c1,0,0.086012,22282 -18811,COc1ccccc1N/N=C/c1c(CO)cnc(C)c1O,0,0.6225996,1866 -18853,COc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c[nH]c2c1,0,0.49245816,3717 -18874,Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)O,0,0.14876093,18057 -18891,COc1ccc(C(C#N)Nc2ccccc2C)cc1,0,0.48802546,3800 -18898,O=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.22312798,12829 -18899,O=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.22312798,12830 -18918,CC(C)(C)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.34167913,7355 -18940,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,0,0.20879966,13688 -18943,C=CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.10408956,21272 -18945,O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O,0,0.16426289,16839 -18946,COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1OC,0,0.41436476,5286 -18953,CCCOc1ccc(/C=N/O)cc1,0,0.3484613,7153 -18962,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C,0,0.1280231,19662 -18971,N#Cc1c(SCC(=O)O)nc(-c2ccccc2)c2c1CCCC2,0,0.6007161,2123 -18991,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1,0,0.4955777,3654 -19015,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1,0,0.12638243,19785 -19026,Cc1c(NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C,0,0.17564385,16025 -19038,CCOc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1,1,0.8417834,266 -19041,Cc1cc(Oc2ccc(C#N)cc2)nc(N2CCOCC2)n1,0,0.315336,8290 -19093,COc1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1,0,0.6401203,1669 -19119,C=CCn1c(O)c(C(CC)=NCCC2=CCCCC2)c(=O)[nH]c1=O,0,0.2559908,10930 -19124,CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1,0,0.7180916,1010 -19147,CCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.2771275,9865 -19183,CC(=O)c1ccc2c3c(cccc13)CC2,0,0.41115364,5357 -19184,CC(=Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13764338,18951 -19194,O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1,0,0.29297945,9147 -19206,O=C1CC(C(=O)Nc2ccccc2)C2(CCCCC2)O1,0,0.1732201,16207 -19207,CCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.3994872,5672 -19212,COC(=O)C(C)N(C#N)c1nc(NC(C)C)nc(SC)n1,0,0.24047895,11779 -19216,O=c1c2ccccc2[nH]c2ccccc12,0,0.5151878,3301 -19226,ON1C2CCCCC2N(O)C1c1ccccc1F,0,0.3965288,5750 -19252,Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1,0,0.5978471,2152 -19272,CN(C)c1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1,0,0.2544821,10995 -19286,CCc1ccc(-n2c(O)c(C=NCCN(CC)CC)c(=O)[nH]c2=O)cc1,0,0.112756774,20702 -19299,CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.7085519,1071 -19301,CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C,0,0.10539594,21177 -19320,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1,0,0.5634726,2586 -19347,O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O,0,0.69251496,1199 -19382,COc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.32250682,8000 -19400,CCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.20924439,13661 -19414,CC1=NN(C(C)C)C(=O)C1,0,0.19777527,14430 -19422,O=C(NC(C(=O)N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.64646244,1605 -19431,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)NC(C)C,0,0.37774727,6255 -19433,CCCCNC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12,0,0.25202566,11141 -19437,Cc1nc(N)nc(-c2ccccc2O)n1,0,0.46638787,4181 -19447,CC(=O)C1=C(O)C(=O)N(c2cccnc2)C1c1ccc(Cl)cc1,0,0.20553443,13886 -19450,COC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.32090533,8066 -19453,Cc1cc2c(=O)[nH]cnc2s1,0,0.2541974,11014 -19467,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(Cl)cc2)n1,0,0.6154715,1947 -19485,COc1cccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)c1,0,0.14588746,18268 -19490,CC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.24223517,11677 -19493,COc1ccc(N2C(=O)CSC23C(=O)N2c4c(cccc43)C(C)=CC2(C)C)cc1,0,0.54061997,2908 -19517,CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.39735487,5731 -19538,Cc1cc(Cl)c2c(c1)C1(NC(CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2,0,0.40263388,5570 -19543,O=Cc1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.41652107,5233 -19549,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1,0,0.36334497,6686 -19551,Cc1[nH]nc2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)O2,0,0.08442723,22353 -19553,COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.3834136,6098 -19581,COc1ccc(CCN2C(=NC(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.08688226,22241 -19594,CCn1c(O)c(N=NC2=NC(=O)CS2)c2ccccc21,0,0.43512928,4827 -19609,COc1cc(CNCCSc2nnnn2C)cc(OC)c1OC,0,0.30291492,8752 -19633,CCOc1ccc(-c2noc(CCCC(N)=O)n2)cc1OC,0,0.14820819,18100 -19646,CN(C)CCCNC(=O)/C(=N\O)c1ccccc1,0,0.20130546,14169 -19652,Nn1c(SCc2ccccc2)nnc1-c1ccccn1,0,0.182712,15546 -19655,Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccn1)nn3CC(C)C,0,0.9104691,61 -19663,CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(NC(=O)C(C)(C)C)C(F)(F)F,0,0.26009086,10705 -19666,COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1OC,0,0.46068755,4291 -19678,COC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.16338955,16903 -19686,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,0,0.3573668,6878 -19761,O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.63514894,1718 -19763,O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)nn3)CC2)c(Cl)c1,0,0.55001956,2770 -19764,CN(C)CCCN=Cc1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.27138433,10152 -19822,O=C(C1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1,0,0.2191017,13057 -19827,CC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F,0,0.13447,19190 -19838,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccnc1,0,0.33656117,7540 -19840,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)(C)C,1,0.62502986,1829 -19841,CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1,0,0.63437784,1732 -19847,CC(C)(C)c1cc(/C=N/n2cnnc2)cc(C(C)(C)C)c1O,0,0.47097257,4103 -19875,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCC(C(N)=O)CC3)nc12,0,0.35158128,7072 -19886,CCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N,0,0.41019303,5391 -19887,CCCCCC(C)n1[nH]c(=O)cc1N,0,0.1196633,20228 -19918,COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1,0,0.38142136,6155 -19925,CC(=NCC1CCCO1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.19223444,14847 -19927,CCCCn1c(O)c(C(CC)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.15338485,17714 -19939,Cc1ccc2nc(SCCC(=O)O)cc(C)c2c1,0,0.31933486,8132 -19957,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21,0,0.65079117,1560 -19961,CCN1CCCC1Cn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.271202,10163 -19996,CCOc1cccc(CNCCNC(=O)c2nonc2N)c1,0,0.23465872,12089 -20000,O=C(CCc1nc(-c2ccccc2)no1)NCCc1ccccc1,0,0.11440976,20594 -20032,CC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.7098572,1060 -20034,CCN(CC)CCn1c(NCc2ccco2)nc2ccccc21,0,0.303815,8718 -20038,O=c1ccccn1Cc1c(Cl)cccc1Cl,0,0.36534253,6609 -20039,CCCCCCNCCn1cnc2c(N)ncnc21,0,0.41937128,5160 -20060,COc1ccccc1C(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.46815535,4154 -20068,Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.44578433,4610 -20077,Cc1ccc2cc(COC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.25139448,11173 -20126,CCCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,0,0.90043247,84 -20153,CC(C)CCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.57705426,2434 -20156,COCCNC(=O)c1c(N)n(CCC(C)C)c2nc3ccccc3nc12,1,0.8832287,129 -20158,Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2,0,0.32510892,7911 -20186,CSc1ccn(Cc2c(Cl)cccc2Cl)c(=O)n1,0,0.42991295,4939 -20199,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)C2c2ccccc2OC)cc1,0,0.15891373,17255 -20204,CCOn1c(SC(C)C)nc2ccccc2c1=O,0,0.2968177,8995 -20213,CCC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC)c3)o2)c1,0,0.25148734,11168 -20237,CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.35999185,6788 -20239,CCCCn1c(O)c(C(C)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.14468981,18377 -20278,CCOC(=O)c1ccc2c(c1)nc(COc1ccc(OC)cc1)n2CC,0,0.38216817,6128 -20286,Cc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1C,0,0.58589417,2311 -20306,CCCn1c(NC(=O)c2ccc(Br)cc2)nc2ccccc21,0,0.4652537,4200 -20336,COc1ccc(OCCCC(=O)Nc2cccnc2)cc1,0,0.19231506,14833 -20344,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.28710845,9399 -20368,CC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.55544454,2705 -20416,Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1,0,0.18339828,15494 -20426,O=C(Nc1nc2ccccc2s1)C1COc2ccccc2O1,0,0.5470291,2805 -20435,Cc1ccc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.36427715,6660 -20473,CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1,0,0.8782938,139 -20489,CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1,0,0.29126218,9205 -20540,CCCNC1CCS(=O)(=O)C1,0,0.15075408,17923 -20571,CCCSc1nnc(Nc2ccccc2C)s1,0,0.26531446,10457 -20580,Cc1nc2ccccc2nc(C)c1=NO,0,0.32591054,7878 -20585,O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.19319284,14773 -20592,C/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1,0,0.5022145,3529 -20602,O=C(CSc1nnc2ccccn12)Nc1ncc(Cl)cc1Cl,0,0.27321863,10059 -20633,CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.62707436,1808 -20648,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1,0,0.42905575,4956 -20663,Cc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.14370595,18464 -20673,CN(Cc1cccs1)C(=O)CSc1nnnn1C,0,0.091450006,22004 -20686,Cc1csc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.22872531,12484 -20700,COc1ccc(Nc2nnc(SCC(=O)N3CCCC3)s2)cc1,0,0.12501103,19862 -20729,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(F)cc1,0,0.7290685,913 -20741,CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.115016,20551 -20766,Cc1cc(-c2csc(N)n2)c(C)n1CCC(C)C,0,0.39554092,5782 -20769,Cc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C,0,0.40584558,5487 -20794,COc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.15569304,17526 -20795,CCSc1nnc(NC(=O)Cc2ccccc2OC)s1,0,0.2183483,13108 -20805,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16724916,16644 -20810,COc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)s1,0,0.49747196,3618 -20969,CC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1,1,0.84873676,241 -20974,Cc1cnc(C(=O)Nc2ccccc2F)cn1,0,0.16964445,16474 -20990,Cc1cnc(C(=O)OCC(=O)N(C(C)C)C(C)C)cn1,0,0.16951238,16480 -21028,COc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.39275682,5853 -21043,COc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1,0,0.3492543,7132 -21056,CNC(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl,0,0.4902968,3759 -21061,COCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.180759,15689 -21065,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.11282161,20697 -21122,Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(CC(C)C)s3)ccc12,0,0.23191847,12259 -21128,CC1CCCCC1NC1=NCCS1,0,0.17614546,15993 -21143,CCOc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2cccnc2)cc1,0,0.14573018,18283 -21149,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)c(C)c3)ccc21,0,0.17011578,16440 -21166,O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.2877363,9359 -21183,CCc1cc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)cc1,0,0.66700804,1415 -21210,CCC(C)N(C(=O)CSc1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,0,0.105215244,21189 -21215,CCOC(=O)Cc1csc(NC(=O)c2ccc(OC)c(OC)c2)n1,0,0.12738653,19719 -21226,CNC(=O)Nc1ccc(Cl)cc1,0,0.26814738,10328 -21228,CCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.510519,3374 -21244,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc2)no1,0,0.37726852,6270 -21257,COc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1,0,0.16663662,16694 -21265,CC1CCN(C(=O)CSc2nncn2C)CC1,0,0.058769513,23246 -21278,COC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.25866622,10794 -21299,Cc1csc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1,0,0.38618457,6028 -21302,CNC(=O)NC(=O)CSc1nc2ccccc2n1CCOC,0,0.12266586,20009 -21305,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1,0,0.18615696,15273 -21314,COCCN(C(=O)CN1CCCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1757611,16015 -21328,Cc1ccccc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O,0,0.12909254,19575 -21348,O=C(O)CSCc1cn2cc(Cl)ccc2n1,0,0.1474009,18150 -21362,CCOC(=O)c1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.20196849,14121 -21369,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C)c1=O,0,0.15200776,17821 -21379,COc1ccc(C(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.107413724,21052 -21386,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnccn3)CC2)c1,0,0.18365058,15474 -21401,O=C(O)c1c[nH]c(=S)n1-c1ccc(F)cc1,0,0.16535285,16771 -21416,CCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1,0,0.12866583,19611 -21423,CC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.14403263,18429 -21438,CCOP(=O)(OCC)C(C)(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.16141236,17065 -21444,CC(C)n1c(=S)[nH]c2ccccc2c1=O,0,0.28363916,9538 -21446,COc1ccc2nc(N)sc2c1,0,0.21892443,13069 -21477,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2)C1=O,0,0.14608267,18257 -21506,O=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F,0,0.51668125,3279 -21508,Cc1ccc(S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.5979078,2150 -21517,CS(=O)(=O)NCCCCCCNS(C)(=O)=O,0,0.27226585,10103 -21533,O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1,0,0.25526702,10961 -21535,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cc(F)ccc1F,0,0.69106805,1205 -21561,O=C(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.32657337,7853 -21569,CNC(=S)NN(c1ccccc1)c1ccccc1,0,0.38033122,6191 -21582,CC(C)CCC(C)N=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.6036598,2090 -21599,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2cc(C)ccc2C)o1,1,0.16687489,16672 -21600,Cc1ccccc1C(=O)NNC1=NCCC1,0,0.20649146,13825 -21651,O=C(COC(=O)c1cnccn1)NCc1ccccc1,0,0.17215922,16292 -21653,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C,0,0.16525906,16773 -21661,CCNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.100426935,21504 -21668,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C,0,0.35130116,7083 -21669,Cc1nc(-c2c(C(F)(F)F)noc2-c2ccc(O)cc2O)cs1,0,0.45087263,4484 -21670,Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12488084,19871 -21676,C/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.28091612,9682 -21677,O=C(COC(=O)Cc1cccs1)Nc1ccc(F)c(F)c1F,0,0.106417626,21106 -21743,O=C(COC(=O)COc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.089966424,22083 -21745,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1,0,0.40499687,5505 -21750,COc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.30005738,8868 -21754,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.11852003,20317 -21817,CCC1CCCCN1C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.11060915,20846 -21819,CCN=c1scc(C)n1/N=C/c1ccc(O)c(O)c1O,0,0.7252378,942 -21849,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1,0,0.2851275,9485 -21880,CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,0,0.31345016,8359 -21899,O=C(Nc1ccccc1)Nc1nccs1,0,0.23882887,11861 -21900,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)o1,0,0.3925852,5859 -21911,Cc1c(Cl)cnc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1Cl,0,0.3385616,7472 -21918,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(N)=O)n2-c1ccc(OC)cc1,0,0.2536478,11043 -21943,O=C(O)c1cc2ccccc2c(=O)s1,0,0.13560064,19123 -21950,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC)C(C)C)c1,0,0.09604258,21770 -21960,CCOc1ccccc1N1CC(C(=O)N2CCc3ccccc32)CC1=O,0,0.20104021,14197 -21965,Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)cc1,0,0.25997752,10713 -21966,CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1,0,0.1597179,17187 -21968,CNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,1,0.59547,2191 -21971,CCCCNC(=O)Nc1nnc(-c2ccccc2)o1,0,0.23120402,12311 -21973,C=CCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1,0,0.9333536,42 -22008,COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1O,1,0.9059257,77 -22014,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C,0,0.2303724,12370 -22034,CCCNC(=O)NC(=O)COC(=O)c1oc2ccc(OCC)cc2c1C,0,0.2872369,9390 -22097,CCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2c1c(C)nn2CCC#N,0,0.75808036,710 -22103,COc1cc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc(OC)c1OC,0,0.4545376,4409 -22114,CCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1,0,0.19547345,14588 -22130,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1,0,0.22160596,12919 -22131,COc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,0,0.558812,2650 -22206,CCOc1ccc(CN2CCCN(C)CC2)cc1,0,0.29977065,8877 -22223,O=C(NCc1ccco1)c1cc(-c2ccccc2)nc2ccccc12,0,0.61327416,1978 -22224,Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1,1,0.6032321,2096 -22228,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.5409919,2900 -22236,CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.46532467,4199 -22239,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.21553461,13305 -22242,COc1ccc(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.16827899,16576 -22251,COc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.15567128,17528 -22260,CC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.3625756,6707 -22269,Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2,0,0.29235524,9165 -22290,Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1,0,0.1670784,16655 -22295,CN1CCN(Cc2ccc(Br)s2)CC1,0,0.23998663,11799 -22299,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.39453578,5811 -22310,Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1,0,0.24846521,11344 -22333,Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1cc(Cl)ccc1C,0,0.43629205,4805 -22334,Cc1ccc(CNC(=O)NC2CCCCC2)cc1,0,0.18937717,15041 -22350,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)no1,0,0.24219042,11682 -22353,Cc1c(Cl)cccc1N=c1c([N+](=O)[O-])nn(-c2ccccc2)n1O,0,0.7119986,1045 -22360,CCOc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.4829587,3891 -22373,O=C(O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)c(O)c2)cc1O,0,0.15895508,17251 -22387,COc1ccc(CSc2nnnn2-c2ccccc2)cc1,0,0.3091432,8508 -22393,Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1,0,0.22807704,12512 -22407,CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.3071817,8593 -22424,O=C(NCCN1CCOCC1)Nc1ccccc1,0,0.12195733,20062 -22449,O=C(O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)cc2)cc1,0,0.11428854,20604 -22453,Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1,0,0.46192563,4267 -22499,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,0,0.33690274,7532 -22507,O=C(O)c1ccc(NCc2ccncc2)cc1,0,0.13342342,19267 -22516,CCCCCc1nnc(N)s1,0,0.19425315,14683 -22517,Nc1nnc(-c2ccccc2)s1,0,0.21776018,13143 -22545,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(N2CCCCC2)cc1,0,0.23316647,12171 -22562,O=C(NC1CC1)c1ccc(F)cc1Cl,0,0.19525146,14604 -22576,Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1[N+](=O)[O-],0,0.21642922,13241 -22604,CC1CC(C)CN(C(=O)COC(=O)c2ccc[nH]c2=O)C1,0,0.072708465,22830 -22605,CCc1ccc(NC(=O)C(C)Oc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1,0,0.65068126,1564 -22608,C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1,0,0.35991848,6790 -22621,CCOC(=O)c1cc(-c2ccc(C#N)cc2)nc2c1c(C)nn2CCC#N,0,0.48810786,3799 -22637,CCOC(=O)N1CCN(CC(=O)Nc2cccc(Br)c2)CC1,0,0.1513774,17878 -22663,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n1,0,0.055371813,23323 -22667,C=CCNC(=O)NC(=O)COC(=O)c1cccnc1SC,0,0.078125134,22655 -22681,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1OC,0,0.21128492,13513 -22702,COc1ccc(Cl)cc1NC(=O)C(C)Sc1n[nH]c(N)n1,0,0.27183992,10128 -22731,CCOc1ccc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.30744353,8580 -22741,CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1,1,0.93424654,39 -22745,Cc1cc(C(=O)CSc2nc3ccccc3n2C)c(C)n1C,0,0.4320273,4897 -22756,COc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.45612732,4375 -22779,CCNC(=O)NC(=O)CSc1nc2ccccc2n1CCOC,0,0.14211194,18599 -22784,COc1ccccc1-n1cnnc1SCC(=O)NCc1cccs1,0,0.23727964,11952 -22805,CSc1ncc(Cl)c(C(=O)[O-])n1,0,0.22980113,12410 -22817,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(F)cc1,0,0.2408757,11764 -22825,Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1cccnc1,0,0.389245,5946 -22843,CN(C)S(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.15053253,17941 -22849,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.34099472,7376 -22857,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCCCC1,0,0.34380016,7300 -22865,COc1ccc(NC(=O)c2nc3nccc(C)n3n2)cn1,0,0.15606105,17499 -22875,CC(C)CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.059146907,23237 -22878,COCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl,1,0.17453393,16099 -22886,c1nnc(NC2=NCCC2)s1,0,0.19645183,14510 -22890,CCC(CC)c1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.1482175,18099 -22907,CC(=O)NCCC(=O)NCc1ccc(F)cc1,0,0.09085768,22034 -22908,COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1,0,0.24390587,11583 -22914,COc1ccc(CNC(=O)COC(=O)C2=COCCO2)cc1,0,0.094833575,21821 -22922,Cc1[nH]nc2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.596272,2178 -22927,CCCn1c(SCC(=O)NC2CCCC(C)C2C)n[nH]c1=O,0,0.096587144,21736 -22934,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.18365133,15473 -22936,O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.26516372,10464 -22940,CN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.07354053,22795 -22943,C[C@@H](C(=O)NCc1ccccc1)N1C(=O)C2CC=CCC2C1=O,0,0.10703864,21068 -22965,COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1,0,0.46717635,4167 -22967,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.116396315,20454 -22969,COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.11129381,20799 -22993,CCCN(CCC)c1nc(N)c(C#N)c(CC#N)c1C#N,1,0.5049347,3478 -23016,O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.14197312,18614 -23044,C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1C,0,0.4009951,5623 -23056,COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1OC,0,0.38424066,6078 -23073,Cc1ccccc1-n1c(=O)c2ccccc2n2cnnc12,0,0.3930782,5842 -23080,O=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09471245,21829 -23104,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C)s2)C(C)C)c1,0,0.075354874,22733 -23121,CCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1,0,0.2897535,9271 -23126,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.079640575,22597 -23129,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)cc1,0,0.06020123,23206 -23133,COC(=O)c1ccc(CSc2nnc(Nc3cccc(OC)c3)s2)o1,0,0.5036958,3501 -23140,CCOc1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.13056426,19492 -23150,CC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1,0,0.2419015,11699 -23153,COc1ccc(Cl)cc1C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.19964296,14300 -23157,C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.076854944,22692 -23158,N#Cc1ccsc1NC(=O)CN1CCCCC1,0,0.2006772,14223 -23163,Cc1cc(C)c(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1,0,0.7661456,650 -23166,CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.09184192,21989 -23168,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.10254075,21372 -23174,O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1,1,0.9135121,55 -23195,Cc1ccc(F)cc1NC(=O)CCC(=O)c1cccs1,0,0.19093437,14931 -23222,COC(=O)c1c(NC(=S)Nc2ccccc2Cl)sc(C)c1C,0,0.62433594,1837 -23223,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccnc1,0,0.10935634,20914 -23230,CCc1ccc(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1,0,0.18757528,15154 -23238,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C(C)C,0,0.24320868,11629 -23244,COc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1,0,0.28898513,9309 -23282,CCOc1ncccc1C(=O)OCC(=O)c1cccs1,0,0.21117726,13528 -23284,CN(C)CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.08801562,22193 -23304,CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.22529076,12680 -23329,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1,0,0.32325882,7966 -23330,N#CC(C#N)=c1s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccccc1F,0,0.6994861,1151 -23334,COC(=O)c1ccc(CSc2nc3ccc(C)cc3[nH]2)o1,0,0.5105932,3373 -23347,Oc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1,0,0.26584205,10435 -23350,O=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O,0,0.21228708,13453 -23356,CCOC(=O)CSCc1cn2cc(Cl)ccc2n1,0,0.22033642,13004 -23371,CCNC(=S)N/N=C/c1ccco1,0,0.2101944,13594 -23381,Clc1ccc(CNc2nnnn2-c2ccccc2)c(Cl)c1,0,0.52147275,3203 -23382,Cc1ccnc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn12,0,0.17785116,15880 -23394,CC(C)C(C)NC(=O)COc1ncnc2ccccc12,0,0.22813481,12507 -23396,CCOC(=O)C(Sc1n[nH]c(N)n1)c1ccccc1,0,0.2064469,13830 -23417,CCNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.28126422,9662 -23431,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl,0,0.2364429,11993 -23435,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(N)=O)n2)n1,0,0.44292912,4665 -23437,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O,0,0.27967772,9736 -23440,CCn1c(SCC(=O)NC(C)c2ccccc2)nc2ccccc21,0,0.2721027,10112 -23444,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2cccc(C)c2)c2ccccc2)cc1,0,0.48153138,3909 -23463,COc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.31148976,8431 -23484,COc1ccccc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1,0,0.44184408,4681 -23485,Cc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1,0,0.35789952,6858 -23494,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)nc1C,0,0.3832554,6103 -23523,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.08597664,22283 -23529,Cc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1,0,0.75814456,709 -23531,CN(C)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.11213997,20743 -23543,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(O)CO)S2)cc1,0,0.28694132,9403 -23568,c1ccc(Nc2nc3ccccc3o2)cc1,0,0.39924088,5681 -23579,CC(=O)CSc1nnc(-c2ccncc2)n1C,0,0.11814475,20344 -23584,COc1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.15075181,17926 -23587,O=C(O)c1ccc2nc(CO)[nH]c2c1,0,0.16140662,17066 -23625,CC1CCCC(C)N1CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.38761094,5995 -23634,CC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.41891605,5174 -23655,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C,0,0.12055103,20165 -23659,CCOc1ccc2nc(NC3=NC(C)(C)C=C(C)N3)nc(C)c2c1,0,0.6937658,1191 -23680,CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F,0,0.24603717,11481 -23690,N#CCc1c(C#N)c(N)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C#N,1,0.64508885,1618 -23709,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.23960805,11823 -23748,COc1ccc(C(=O)c2sc(Nc3cccc(OC)c3)c(C(=O)Nc3cccc(C)c3C)c2N)cc1,1,0.84973985,239 -23768,COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O,0,0.71601653,1024 -23817,CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.13353224,19256 -23818,COC(=O)c1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1,0,0.18287459,15533 -23821,C/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1Cl,0,0.19040075,14969 -23832,Cc1cc(NC(=O)c2ccc(C)s2)n(-c2ccccc2)n1,0,0.19642203,14511 -23841,Cc1ccccc1/[N+]([O-])=C/c1ccncc1,0,0.3026001,8764 -23842,CC(C)(C)c1cc(NC(=O)COc2ccc(Br)cc2)n(-c2ccccc2)n1,0,0.4661727,4184 -23848,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)c1,0,0.14234938,18576 -23855,CCC(C)NCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.22904314,12465 -23863,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1,0,0.25310156,11071 -23871,CCC(c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.22062233,12983 -23882,O=S(=O)(Cc1ccccc1)N1CCCCC1,0,0.2290407,12466 -23912,CCC(CC)C(=O)N(CCc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,1,0.32933795,7764 -23923,CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1,0,0.09489657,21816 -23924,O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.18542151,15338 -23932,CN(CC(=O)O)Cc1nc2ccccc2[nH]1,0,0.1421369,18595 -23938,CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1,0,0.26640087,10409 -23962,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(F)c1F,0,0.11735018,20395 -23982,Cc1cc(C)c(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1,0,0.3464397,7216 -23984,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C,0,0.5091403,3402 -23989,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccccc2OCC)c1,0,0.18881293,15072 -24030,Cc1nc(N)sc1N=Nc1ccc(F)cc1,0,0.37356946,6374 -24031,CCC(CO)NC(=O)c1cc2c(s1)CCC2,0,0.33180746,7692 -24066,COC(=O)CNC(=O)c1cccs1,0,0.13556473,19127 -24112,C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1,0,0.15632974,17474 -24114,CCOc1cc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc(OCC)c1OCC,0,0.7509686,756 -24129,Cc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1C,0,0.18431854,15425 -24190,CCOc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OCC,0,0.1007135,21488 -24197,O=C(Nc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.18898709,15062 -24202,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC(=O)NC1CCCCC1,0,0.16255236,16961 -24205,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1,0,0.11955092,20238 -24216,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1,0,0.25156945,11163 -24232,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)c(C)c1,0,0.18950102,15035 -24243,O=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2,0,0.1644962,16822 -24252,Cc1c(NC(=O)CSc2nccn2C)c(=O)n(-c2ccccc2)n1C,0,0.057807792,23263 -24270,CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1,0,0.1272701,19732 -24277,CCOc1cc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1O,0,0.107787624,21030 -24283,CCN1CCc2nc(NC(=O)c3ccccc3)sc2C1,0,0.4227594,5075 -24289,Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,0,0.36640853,6584 -24321,CN1C2=C(C#N)C(c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc21,0,0.77635664,580 -24337,Cc1cc(C(=O)O)c(C)n1-c1ccccc1,0,0.14933662,18016 -24339,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.083392724,22405 -24341,COc1ccc(CNC(=O)C(CCSC)NC(=O)c2ccco2)cc1,0,0.10375617,21294 -24366,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(OC)c1,0,0.05608183,23302 -24390,Cc1ccc(S(=O)(=O)NCCCCCC(N)=O)cc1,0,0.12186613,20073 -24399,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.10295923,21344 -24411,COc1ccccc1NC(=S)NNC(=O)c1ccc(O)cc1,0,0.22748645,12540 -24420,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1C,0,0.14298262,18523 -24421,CCc1cccc(CC)c1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.11950047,20239 -24423,C/C=C/C(=O)OCC(=O)NC(=O)NC(C)C,0,0.30555803,8647 -24425,COc1cc(CC(=O)NCc2ccco2)cc(OC)c1OC,0,0.2307095,12350 -24442,COC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.3579719,6855 -24471,CCC(C)(C)NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.23289108,12189 -24517,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OCC)cc2)c1C,0,0.39065072,5908 -24548,NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.09582679,21777 -24574,COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O,0,0.42051607,5139 -24576,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC,0,0.18739939,15177 -24580,CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1,0,0.24770433,11382 -24590,COc1ccccc1N=c1sc2ccccc2n1C,0,0.5873391,2288 -24610,CCn1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)c(C)n1,0,0.22384056,12783 -24625,CCOc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.61214584,1985 -24634,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1,0,0.24851097,11341 -24644,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,0,0.4286611,4966 -24654,Cn1cnc([N+](=O)[O-])c1Sc1ccccc1,0,0.43240198,4887 -24657,CCN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.2895578,9280 -24681,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c(C)c1,0,0.24169324,11715 -24703,Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1,0,0.70404637,1110 -24752,NC(=O)C1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,1,0.1866961,15222 -24785,COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccc(C)cc2)CC1,0,0.21410355,13362 -24791,C=CCn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.48103148,3923 -24792,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O,0,0.30720538,8591 -24802,CC(O)CN(CCC(N)=O)CCC(N)=O,0,0.13772744,18940 -24806,CN(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.39583114,5771 -24809,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.83114576,305 -24815,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.15701729,17416 -24819,CCn1c(-c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)n[nH]c1=S,0,0.7490003,775 -24825,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19614843,14532 -24826,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC,0,0.22991902,12403 -24836,CC(=O)Nc1ccc(S(=O)(=O)N(C)CCOCc2ccccc2)cc1,0,0.16008894,17162 -24837,Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1,0,0.5073613,3434 -24838,C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O,0,0.4978413,3611 -24878,CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccc(C)cc1,0,0.5329437,3018 -24892,CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.21644554,13237 -24898,CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.15148099,17864 -24915,O=C(OC1CCOC1=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.5046001,3486 -24916,Cn1cnnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.07158708,22872 -24930,O=C(O)CSc1cccc[n+]1[O-],0,0.13683452,19022 -24932,O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCC1,0,0.29602292,9028 -24972,CC/C(=N\NC(=O)CSCc1ccccc1Br)c1ccc2c(c1)OCCO2,0,0.4325965,4879 -24975,Cc1ccccc1-n1c(SCC(N)=O)nc2sc(-c3ccccc3)cc2c1=O,0,0.66641957,1421 -24989,COc1cccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1,0,0.52373606,3167 -24998,Cc1c(/C=C2\CCC/C(=C\c3cnn(C)c3C)C2=O)cnn1C,0,0.80241203,444 -25028,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-n2ccnc2)cc1,0,0.38759905,5997 -25033,CN(C)CC1c2ccccc2CSc2ccccc21,0,0.41668463,5229 -25051,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)C(C)(C)C)c1,0,0.3839982,6083 -25055,COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1,0,0.2811902,9666 -25056,CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(OC)cc1,0,0.9295941,43 -25062,COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12,1,0.7497725,767 -25074,COc1ccc(NC(=O)c2sccc2C)c([N+](=O)[O-])c1,0,0.2655281,10448 -25077,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3F)n2)n1,0,0.3161075,8269 -25099,CCn1c(-c2cc(-c3cccc(OC)c3)nc3ccccc23)n[nH]c1=S,0,0.6853684,1246 -25103,CCCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1,0,0.40354726,5547 -25110,O=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1OC(F)F,0,0.34483507,7265 -25120,Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1,0,0.21221243,13459 -25122,NS(=O)(=O)c1cccnc1Nc1c(Cl)cccc1Cl,0,0.3643676,6648 -25136,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.3807419,6180 -25158,C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(Cl)s1,0,0.58477396,2326 -25159,CC(C)Nc1nc(NC(C)C)nc(N(C)N)n1,0,0.25440463,11001 -25169,Cc1ccc(Cl)cc1NC(=O)c1ccc(CSc2nnnn2C)cc1,0,0.40958712,5404 -25197,Fc1ccc(-c2nc3ccncc3[nH]2)cc1,0,0.3935947,5829 -25203,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.49932748,3585 -25217,Cc1nn(C)c(Oc2ccccc2)c1[N+](=O)[O-],0,0.2772065,9862 -25227,COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1,1,0.8733771,159 -25242,CCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1,0,0.22020358,13014 -25243,CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.452256,4454 -25250,COC(=O)c1cc2ccccn2c2c(C(=O)OC)c(C(=O)OC)cc1-2,0,0.31258273,8391 -25251,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1,0,0.2291389,12457 -25253,N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O,0,0.55185163,2739 -25262,CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.43938857,4732 -25297,Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C,0,0.418943,5173 -25309,CCCC(=O)NC(=S)Nc1ccccc1OC,0,0.2683891,10315 -25329,Fc1ccc(CCNCc2ccccc2Cl)cc1,0,0.43777674,4769 -25334,COc1ccc(OC)c(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)c1,0,0.48040283,3939 -25342,COC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.16664578,16693 -25346,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,0,0.76795787,638 -25356,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1,0,0.40271038,5567 -25358,CC1CN(C(=O)c2c([N+](=O)[O-])cnn2C)CC(C)O1,0,0.103907086,21287 -25366,C=CCN1C(=O)/C(=C\c2ccc(C)cc2)N=C1SCC(=O)NCCC,0,0.4646431,4212 -25379,CN(C)C(=O)c1cc(Cl)ccc1Sc1cc(Cl)ccc1Cl,0,0.507116,3438 -25385,CC(C)CNC(=S)NNC(=O)c1ccccc1OC(F)F,0,0.21821311,13121 -25388,CCN1C(=O)/C(=C/c2cn(C)nc2C)SC1=S,0,0.30936572,8499 -25394,Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.17620172,15991 -25411,CCCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.37938455,6212 -25417,Cc1ccc(N2C(N)=C(C#N)C3(C(=O)N(C)c4ccccc43)C3=C2CC(C)(C)CC3=O)cc1Cl,0,0.40045217,5642 -25419,COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COCC(F)(F)C(F)F)c3)c3ccccc3n2)c(OC)c1,1,0.77752787,574 -25465,CCOc1nnc(C)c2c(C)n(-c3cccc(Cl)c3)nc12,0,0.21588564,13287 -25469,O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccncc1,0,0.6141788,1965 -25488,Cc1sc2nc(C)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(=O)c2c1C,0,0.6271591,1806 -25502,COc1ccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1,0,0.49822816,3604 -25503,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.22524014,12684 -25507,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cccc(OC)c1,0,0.39295873,5845 -25536,CCOC(=O)c1nc2ccccc2c(=O)n1-c1cccc(C)c1,0,0.4595731,4316 -25540,C=CCc1c(OC)ccc2ccc(=O)oc12,0,0.2861984,9434 -25551,CCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2,0,0.5445248,2851 -25561,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,0,0.33914635,7446 -25578,CCc1ccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c(Br)c1,0,0.4577963,4337 -25581,COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1,0,0.57584924,2443 -25587,CC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C,0,0.61772645,1914 -25603,Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.70531183,1097 -25612,O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCOCC1,0,0.21565707,13296 -25621,CCCC(=O)NC(Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F,0,0.325548,7888 -25624,COCC(=O)Nc1ccccc1C#N,0,0.14557035,18300 -25647,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1,0,0.39539042,5786 -25656,CCCCCCCCCC(=O)N/N=C/c1ccc(C)s1,1,0.4278203,4984 -25660,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(C)C,0,0.41021028,5390 -25681,COc1ccc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1,0,0.3584559,6839 -25704,COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,0,0.5457415,2832 -25742,COc1ccc(NC2=NC(=S)N(c3cccc(C)c3)C23CCCCC3)cc1,0,0.70302206,1116 -25773,COc1ccc(C(=S)Nc2ccc(N(C)C)cc2)cc1,0,0.37403104,6360 -25777,Cc1ccc(SC(c2ccc(C)cc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1,0,0.30246997,8768 -25781,CCOC(=O)NC(NCc1ccccc1Cl)(C(F)(F)F)C(F)(F)F,0,0.31150445,8430 -25802,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.17139849,16354 -25826,COc1ccc(OC)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.11700394,20418 -25841,Cc1nn(C)cc1/C=C/C(=O)c1ccccc1,0,0.78078246,553 -25867,CCC(CC)C(=O)Nc1ccccc1-n1cccc1,0,0.22415988,12769 -25874,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1,0,0.822993,342 -25876,Cc1ccc(-c2c(C)sc(=NC(=O)c3ccco3)n2C)cc1,0,0.66456795,1439 -25888,CCN1C(=O)/C(=C/c2ccc(C)s2)SC1=Nc1ccc(OC)cc1,0,0.84709847,249 -25905,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O,0,0.6996461,1149 -25914,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.26022354,10697 -25927,CN1c2cccc3cccc(c23)N(C)C1c1cccs1,0,0.63982016,1672 -25939,CSc1nncc(/C(C)=N\Nc2cccc(C)c2)n1,0,0.2041688,13973 -25944,COc1cc(Br)c(C(C)NC(=O)c2ccccc2)cc1OC,0,0.3095658,8491 -25955,Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1,0,0.6991842,1155 -25962,O=C1CC(c2ccccc2)N1c1ccccc1,0,0.29831767,8946 -25970,CNC(=S)NNC(=O)Cc1ccc(OC)c(OC)c1,0,0.18777955,15133 -26005,CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1,0,0.6105627,2008 -26008,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,1,0.6568175,1503 -26015,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.16684008,16678 -26054,COc1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c1,0,0.3314227,7708 -26055,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1,0,0.5089389,3405 -26056,CCn1cc(/C=C/C(=O)NCc2c(C)nn(C)c2C)cn1,0,0.10205043,21406 -26070,Cc1ccc(C)c(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1,0,0.4675064,4161 -26078,COc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1,0,0.5864446,2302 -26100,COC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C,0,0.4744887,4037 -26129,CCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C,1,0.43533322,4824 -26137,COc1ccc(C(=O)NC(C)c2cc(OC)c(OC)cc2Br)cc1,0,0.43186563,4901 -26164,O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1,0,0.2523199,11122 -26205,C/C(=N\NC(=O)c1cccc(Br)c1)c1cccc(NC(=O)c2ccc(C)o2)c1,0,0.63808954,1693 -26240,CCOc1nnc(C)c2c(C)n(-c3cccc(OC)c3)nc12,0,0.16423108,16841 -26242,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1,0,0.15418833,17644 -26281,CCOc1ccc(N/N=C(/C#N)C(N)=O)cc1,0,0.22650385,12613 -26282,CCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1,0,0.29807377,8955 -26284,CCCCCC#C/C=C1/Cn2c(nc3ccccc32)S1,0,0.56848305,2531 -26289,C=CCOc1ccc(CNC(C)(C)CO)cc1OCC,0,0.28093243,9681 -26300,CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccccc3)ccc21,0,0.7610761,688 -26305,COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1,0,0.35226548,7055 -26337,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,0,0.5004038,3561 -26344,Cc1cccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)s2)c1,0,0.78508353,525 -26360,O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.47867745,3958 -26363,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.16393808,16865 -26407,COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.15589292,17514 -26441,CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.23385039,12129 -26470,Cc1cc(Nc2ccccc2Cl)n2nnnc2n1,0,0.21057287,13569 -26474,CCC(C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.30775398,8566 -26479,O=C(O)CN1C(=O)NC2NC(=O)NC21,0,0.102426164,21381 -26503,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)c1,0,0.20475762,13938 -26507,CC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1,0,0.10579117,21151 -26529,CC(Nc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.24234486,11671 -26535,CCOc1ccccc1N1CC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1=O,0,0.10310188,21333 -26557,c1ccc(COc2ccccc2CNCc2cccnc2)cc1,0,0.28609553,9439 -26575,CC(C)(C)c1cc2ccccn2c1C=S,0,0.42137015,5112 -26603,O=C(COc1ccc(Br)cc1F)NC1CCN(Cc2ccccc2)CC1,0,0.21545446,13307 -26611,CCSC(=O)N(CC)CC(=O)Nc1c(CC)cccc1CC,0,0.05373515,23348 -26628,OC(c1ccc(Cl)cc1)C(O)c1nc2ccccc2[nH]1,0,0.472435,4080 -26640,CC1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.110175714,20875 -26644,N#Cc1ccccc1OCC(=O)NC(N)=O,0,0.15328877,17720 -26645,O=C1OCC(CO)(CO)N=C1NNc1ccc(Cl)c(Cl)c1,0,0.5156425,3294 -26657,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)nc1,0,0.40922585,5413 -26670,COc1ccc(NC(=S)Nc2ccc(N)c([N+](=O)[O-])c2)cc1,0,0.44444573,4634 -26692,C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1,0,0.3856064,6044 -26699,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1,0,0.24672504,11432 -26700,Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.26649314,10405 -26705,CSc1ccc(CNc2cccc3ccccc23)cc1,0,0.626251,1817 -26724,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.32822025,7801 -26741,CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O,1,0.5274827,3110 -26760,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,0,0.20120758,14180 -26776,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,0,0.79578185,476 -26806,ClC(Cl)(Cl)Cl,0,0.33326596,7645 -26808,O=[Cd],0,0.20805448,13726 -26840,Oc1ccc(Cl)cc1,0,0.32524222,7903 -26846,NC(N)=O,0,0.17829497,15848 -26853,Oc1cccc(O)c1,0,0.24528952,11533 -26854,CC(O)CO,0,0.16238484,16972 -26858,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.1737645,16167 -26908,O=C(O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.14327715,18494 -26916,CCCCc1ccc(Nc2ncccc2C#N)cc1,0,0.39966512,5665 -27000,Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C,1,0.90997064,64 -27008,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1,0,0.38766146,5992 -27013,CC(C)CC(C)NNC(=O)c1cc2ccccc2[nH]1,0,0.2657356,10441 -27034,CCOC(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)nn1C,0,0.21761487,13153 -27039,COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1,0,0.36603847,6591 -27041,CC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2,1,0.8578906,213 -27051,COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1,0,0.58180994,2364 -27057,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1,0,0.6078229,2047 -27080,CC(CN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S)Cn1ccnc1,0,0.3420195,7343 -27085,[2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H],1,0.8240495,339 -27119,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Cc1cccs1,0,0.7890899,508 -27136,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)cc1,0,0.5032448,3509 -27143,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2ccccc2c1,0,0.16603938,16726 -27145,C/C(=N\N=C\c1ccccc1)c1nnn(-c2nonc2N)c1C,0,0.36720136,6557 -27147,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(Br)c2)C1,0,0.17285988,16239 -27153,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2C)c1=S,0,0.49044645,3754 -27183,Cc1ccc2c(C(=O)CN3CCC4(CC3)OCCO4)c(C)[nH]c2c1,0,0.3589296,6822 -27208,Cc1ccc2c(c1)cc1c(=O)[nH]ncn12,0,0.22865471,12485 -27211,COc1ccc(C2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC,0,0.66929513,1388 -27244,Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3ccco3)ccc12,0,0.909984,63 -27259,Nc1nc(-c2ccccc2)cn1N,0,0.28741044,9382 -27291,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccco1,0,0.34710014,7205 -27302,COc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)cc1,0,0.353161,7034 -27314,O=S(=O)(c1cccs1)N1CN(Cc2ccccc2)c2nc3ccccc3nc21,0,0.5162273,3285 -27328,Nc1nc(NCc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.6712737,1372 -27337,Cc1nc2[nH]c(=S)[nH]c2cc1Br,0,0.30989924,8480 -27348,CC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.36439648,6646 -27349,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCS(=O)(=O)C3)C(C)C)CC2)cc1,0,0.055647384,23313 -27363,COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1OC,0,0.24105057,11753 -27367,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21,0,0.5055986,3462 -27369,Cc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1,0,0.26288712,10575 -27384,CCOC(=O)C1=C(C)NC(=O)NC1,0,0.17653853,15973 -27390,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C,0,0.27331853,10049 -27434,CCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.10030829,21518 -27493,Cc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.46020728,4301 -27531,Cc1ccccc1NC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.35365847,7017 -27536,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1,0,0.4565033,4366 -27558,O=C(NCc1ccccc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.24548094,11515 -27565,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(C(=O)O)cc1,0,0.046268202,23438 -27577,COc1ccc(-c2cc3ccccc3n2CC(O)CNCCO)cc1,0,0.48800415,3801 -27585,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.4759935,4019 -27586,COC(=O)c1cn(NC(=O)C2CCC(C(C)(C)C)CC2)c(=O)c2ccccc12,0,0.16691518,16667 -27594,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1,0,0.75535446,727 -27611,CCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2)N=C1C,0,0.6274759,1801 -27629,COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.27181378,10131 -27631,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccccc2)CC1,0,0.16857532,16546 -27650,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1c(C)cccc1C,0,0.088351294,22173 -27651,COC(=O)c1cc(F)c(-n2cncn2)c(F)c1,0,0.120307766,20181 -27659,Cn1c(CO)cnc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.44917235,4527 -27675,Cc1cc2c(ncn2C(C)C)c(N)c1C,0,0.46738583,4162 -27694,Cc1cc2c(ncn2Cc2ccccc2)c([N+](=O)[O-])c1C,0,0.5604188,2626 -27713,Cc1cc(C)c(S(C)(=O)=O)c(Sc2ccc(Cl)cc2)n1,0,0.46564355,4194 -27721,CNC(=S)NNC(=O)c1cccc(C(F)(F)F)c1,0,0.13961567,18795 -27734,CC(C)(C)c1cc2cccnc2n1Cc1cccc(F)c1,0,0.5782409,2417 -27736,CCCn1cnc2c(N)c(C)c(C)cc21,0,0.42036852,5140 -27769,Fc1ccc(Cn2c(SCc3ccc(F)c(C(F)(F)F)c3)nnc2C(F)(F)F)cc1,0,0.50477386,3482 -27775,Cc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.66731113,1412 -27792,CCOC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1-c1ccccc1,0,0.84373575,256 -27799,O=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.46022463,4300 -27803,CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)cc2)no1,0,0.1821753,15590 -27815,Clc1ccc(SCc2cc(Cl)nc(-c3ccccc3)n2)cc1,0,0.7160399,1023 -27826,Cc1ccc(C2CN(c3ccccc3)CC2C(=O)c2ccc(F)cc2)cc1,0,0.5882344,2281 -27836,COC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1,0,0.62136006,1876 -27848,COc1ccc(Oc2nccc(-c3ccccc3)c2C#N)cc1,0,0.75504327,730 -27856,Cc1cc(C)c(S(C)(=O)=O)c(Oc2cccc(Cl)c2)n1,0,0.3799639,6199 -27875,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.5699315,2513 -27877,CO/N=C(/CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.28957233,9279 -27923,Cc1ccc(C(=O)NN(C)c2nc3ccccc3nc2C(F)(F)F)cc1,1,0.77042043,622 -27929,Cc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1,0,0.30834568,8542 -27939,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1,0,0.31090015,8454 -27949,COc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1,0,0.28344876,9551 -27974,COc1ccc(-n2cccc2C=O)cc1OC,0,0.3951105,5795 -27989,CO/N=C/c1ccc(Oc2ccc(C)cc2)nc1,0,0.4163401,5241 -27993,FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3Cl)nnc12,0,0.81401503,390 -28010,FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1,0,0.7646256,661 -28022,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1,0,0.38710132,6006 -28033,Cc1cccc(C)c1NC(=O)c1ccc(-n2cncn2)nc1,0,0.11157779,20774 -28042,CCCSc1nc(N)nc(-c2cccs2)c1C#N,0,0.6159486,1938 -28047,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)c(Cl)c1,0,0.32381615,7948 -28065,O=c1oc(Nc2ccccc2F)nc2ccccc12,0,0.39119917,5889 -28075,Cc1cccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)c1,0,0.25097635,11193 -28080,Nc1c(-c2ccccc2)cnn1-c1cccc(C(F)(F)F)c1,0,0.60138863,2114 -28089,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(C)cc1,0,0.58352447,2343 -28095,Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.3862741,6024 -28109,Cc1ccc(CNC(=O)Cn2cncn2)cc1,0,0.14655375,18219 -28160,Cc1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)cc1,0,0.6602612,1472 -28175,COc1ccc(CN2C(=O)c3ccccc3C(/C=N/OCc3ccc(Cl)cc3)C2=O)cc1,0,0.77850956,568 -28179,O=C(Nc1ccc(Br)cc1)c1ccccc1CC[N+](=O)[O-],0,0.3584348,6841 -28180,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(OC)cc1,0,0.2521474,11134 -28197,CCOC(=O)c1cnc2c(cnn2C)c1NCCC(O)C(F)(F)F,0,0.27246243,10093 -28202,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccccc2Cl)n1,0,0.73989266,838 -28213,NNC(=O)c1cn2ccccc2n1,0,0.17391735,16154 -28238,FC(F)(F)c1cc(C(F)(F)F)c2ccc(Oc3ccccc3)nc2n1,0,0.7514469,747 -28239,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12,1,0.78169775,547 -28242,NC(=O)c1ccc(C(F)(F)F)n(Cc2ccccc2Cl)c1=O,0,0.3396086,7423 -28246,CSc1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.40683076,5467 -28250,FC(F)(F)c1cc(Oc2ccc(Cl)cc2)nc(-c2ccccn2)n1,0,0.7661228,651 -28253,COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1,1,0.7608702,690 -28275,CSC(=NC#N)N1CCN(c2ccccc2)CC1,0,0.17544453,16040 -28277,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(Cl)c(Cl)c1,0,0.89252615,102 -28288,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1,0,0.63179636,1758 -28293,CN(NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)n1,0,0.36155996,6740 -28298,COc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.2502574,11240 -28300,C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.33851564,7477 -28312,Clc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.52644295,3118 -28324,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1cccc(Cl)c1,0,0.40340734,5548 -28335,O=C(Nc1ccc(F)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.83246464,300 -28347,CNc1c2c(nn1C)CCCC2,0,0.18070558,15694 -28358,CC(=O)NNc1cccc(Cl)n1,0,0.19758546,14445 -28373,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Oc1cccc(C(F)(F)F)c1,0,0.5029376,3516 -28382,Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OC(C)C)sc2n1,0,0.64901006,1578 -28391,FC(F)(F)c1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.7931887,489 -28399,COc1ccc(OC)c(NC(=O)c2ccc(-n3cccn3)nc2)c1,0,0.25428188,11009 -28402,Clc1ccc(Cc2ccccc2)nn1,0,0.20640337,13832 -28404,Cc1ccc(-n2[nH]c(=O)c3cccnc32)cc1,0,0.32560465,7883 -28437,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.5153078,3300 -28440,Clc1ccc(-c2nnc3n2CCCC3)cc1,0,0.16168803,17048 -28480,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCO,0,0.11550123,20517 -28486,Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1,0,0.5980872,2146 -28495,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccco1,0,0.14199126,18611 -28497,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.14044069,18736 -28569,O=C(NNC(=O)c1ccccc1)C(=O)N1CCCCC1,0,0.10395088,21279 -28606,Cc1occc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.12183261,20077 -28623,Cc1nonc1OC(C)CNc1ccc([N+](=O)[O-])cc1,0,0.32065958,8076 -28638,CCOC(=O)/C=C/C(=O)N1CCc2ccccc21,0,0.5668005,2548 -28640,COc1ccc(NC(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.66609234,1426 -28644,CCCCC1(C)Cc2ccccc2C(=S)N1,0,0.2965691,9011 -28650,O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.8147648,384 -28652,COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.25802654,10820 -28659,O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl,0,0.3676668,6539 -28664,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)c1ccccc1-2,0,0.6372611,1700 -28670,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC(C)CC1,0,0.23223874,12240 -28687,Cc1ccnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1,1,0.8614913,195 -28742,COc1ccccc1CNC(=O)c1ccc(SC)cc1OC,0,0.1543468,17629 -28744,Cc1cc(C)nc(/N=C(\N)Nc2cc([N+](=O)[O-])ccc2C)n1,0,0.2873822,9383 -28746,O=C(NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.16220307,16998 -28749,CCCSC(=S)NC1CCS(=O)(=O)C1,0,0.30558792,8645 -28752,COc1ccccc1NC(=O)C(=O)Nc1ccccn1,0,0.17130932,16360 -28764,COc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OC,0,0.36297303,6699 -28812,CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)nc1C,0,0.5847795,2324 -28829,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.19469213,14642 -28842,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC(C)c1ccccc1,0,0.77380085,594 -28846,O=C(COC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.25156742,11165 -28851,CC(=O)NN1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.52534354,3135 -28856,Cc1cc(C)cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.28596845,9444 -28858,CN(CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C,0,0.4573596,4343 -28901,Cc1cccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)c1,0,0.30204207,8783 -28904,CCOCC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1,0,0.52141464,3206 -28913,CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(NC(C)=O)cc1,0,0.27236047,10100 -28956,O=C(COc1ccccc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.60686374,2057 -28965,Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C,0,0.14452007,18389 -28984,COc1cccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)c1,0,0.37577263,6320 -29002,CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,0,0.29644284,9015 -29003,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccccc1Cl,0,0.416825,5223 -29028,N#CCSc1ncnc2c1cnn2CCO,0,0.16283731,16940 -29029,CCn1ncc(/C=C/C(=O)NCc2cn(C)nc2C)c1C,0,0.06931928,22948 -29042,COc1ccccc1/C=N/NC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.45223016,4456 -29045,Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.17989412,15749 -29058,Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)n1,0,0.6100892,2017 -29062,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccc2OC)cc1,0,0.675654,1334 -29078,CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC,0,0.54210407,2889 -29081,CCCc1cc2c(cc1NC(=O)c1ccccc1C)OCO2,0,0.40221813,5581 -29084,Cc1cccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.17748562,15905 -29097,CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12,0,0.33514106,7593 -29099,CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1,0,0.47170117,4089 -29103,Cc1cccc(OCCNC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,0,0.3018957,8789 -29114,Cc1ccc(C(=O)Oc2cc(C)n(C)c(=O)c2)cc1,0,0.2592787,10758 -29120,Cc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1[N+](=O)[O-],0,0.69245154,1200 -29123,CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1,1,0.6372357,1701 -29134,NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.47912464,3955 -29135,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2,0,0.5724545,2492 -29148,Cc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.10228936,21392 -29215,Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)c(C)c1,0,0.5277681,3104 -29226,CCCCn1nc2cc(C(=O)NCc3ccccc3OC)ccc2c1OCC,0,0.17375785,16168 -29254,O=C(CCC(=O)NNC(=O)COc1ccccc1)NCc1ccccc1,0,0.2004947,14236 -29266,CCNC(=S)NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12,0,0.6415822,1657 -29276,O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1,0,0.4078944,5440 -29291,COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.46497497,4208 -29304,CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1CC,0,0.19367431,14731 -29312,Cc1nn(CC(=O)NNC(=S)Nc2ccccc2)c(C)c1[N+](=O)[O-],0,0.19706868,14468 -29315,Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2)n1,0,0.86800617,174 -29319,Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C,0,0.08918401,22121 -29323,COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1,0,0.7805373,555 -29328,C=CCOc1c2ccc(C(=O)N(CC)c3ccc(OC)cc3)cc2nn1C,0,0.5948106,2203 -29330,COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.053109225,23358 -29334,COCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.05537007,23324 -29357,COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.3080789,8553 -29370,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl,0,0.53887993,2932 -29386,COc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1,0,0.06995205,22930 -29390,COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C,0,0.6120962,1987 -29432,CCOc1cccc(SCc2noc(C(=O)NCCOC)c2C(=O)O)c1,0,0.07736711,22676 -29456,CCC(=O)N1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)C[C@H]1C(=O)NCC(N)=O,0,0.043400943,23470 -29469,COCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.05955597,23223 -29472,CCOc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.088989586,22132 -29478,Cc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.0662543,23044 -29501,Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,1,0.8173149,372 -29518,O=C(NCc1ccc(OC(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.55706245,2681 -29567,COc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C,0,0.24546033,11516 -29571,CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.22748359,12541 -29575,CCCn1nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2c1OCC,0,0.16967091,16472 -29607,Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.5463462,2817 -29625,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4OC)CC3)n2)c1,1,0.5505546,2757 -29632,Cc1ccnc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.31953654,8119 -29657,CCc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.29655775,9013 -29660,Cc1cc(C)cc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.31266704,8388 -29681,O=C(OCc1ccc(Cl)cc1Cl)c1ccncc1,0,0.3351796,7591 -29688,CCC(C)NC(=O)C(=O)NCc1ccncc1,0,0.07521674,22736 -29692,CC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1,0,0.19786096,14421 -29699,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc(Cl)c1,0,0.13923919,18824 -29702,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccccc1Cl,0,0.1408475,18702 -29715,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2,0,0.3143854,8328 -29722,NNC(=O)CNC(=O)c1ccccc1F,0,0.07399639,22783 -29739,COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC,0,0.2711326,10167 -29780,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1,0,0.5531764,2726 -29804,Cc1ccc(C)c(N/C=C(\C#N)c2nc3ccccc3o2)c1,0,0.7559155,723 -29809,Cc1cc(C)cc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.6665134,1419 -29813,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccc(Cl)cc4)CC3)n2)c1,0,0.41900364,5171 -29843,COc1ccccc1-n1cnc2sc(-c3ccccc3)cc2c1=O,0,0.7000458,1146 -29847,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NNC(=O)Cc1ccccc1,0,0.20552866,13887 -29855,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.22182438,12906 -29857,COc1ccccc1NC(=O)c1csc2c1CCCC2,0,0.312269,8405 -29863,COc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1OC,0,0.76167065,686 -29866,O=C(O/N=C1/CCSc2ccccc21)c1ccc(F)cc1,0,0.49328667,3702 -29875,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,0,0.3868116,6016 -29895,COC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.16300125,16926 -29916,CC(CCc1ccccc1)NC(=O)c1cccs1,0,0.21031721,13586 -29925,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.08991008,22088 -29929,CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,0,0.84686506,250 -29957,O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1Br,0,0.89339954,100 -29990,Nc1ccc2c(c1)oc1ccccc12,0,0.5621042,2605 -29991,Cc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-],0,0.07565877,22729 -29997,Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2C)s1,0,0.2307371,12347 -30004,Cc1cccc(C)c1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.47137582,4099 -30010,O=C(Nc1cccc(Cl)c1Cl)c1ccc(-c2ccccc2)cc1,0,0.7499994,765 -30019,C=CCNC(=S)NNC(=O)c1ccccc1,0,0.11701712,20416 -30048,CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1,0,0.44522774,4615 -30059,Clc1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1,1,0.85695744,219 -30076,CCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.56357867,2585 -30084,CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.14375311,18459 -30087,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(C)cc2)cc1,0,0.20482786,13935 -30108,COc1ccc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1[N+](=O)[O-],0,0.29973784,8878 -30134,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1c(C)cccc1C,0,0.43025672,4934 -30141,CCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c([N+](=O)[O-])c1,0,0.5031856,3512 -30154,CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,0,0.658885,1486 -30161,S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1,0,0.33107308,7717 -30182,O=C(NCc1cccnc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1,1,0.8291344,317 -30183,COc1cc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC,0,0.28546935,9468 -30193,CCCCCCCCCSc1n[nH]c(N)n1,0,0.44003192,4718 -30195,Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1,0,0.74021226,831 -30215,Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,0,0.24886069,11326 -30229,Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1,0,0.4102301,5389 -30245,Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.67834127,1304 -30260,COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.83459467,289 -30280,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1,1,0.33851793,7476 -30287,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(CC(C)C)C(=O)NCC2CCCO2)cc1,0,0.11538688,20530 -30290,COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.2306625,12354 -30317,Cc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccccc3)[nH]c2cc1C,1,0.49546072,3657 -30330,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)CC#N,0,0.14526501,18319 -30355,Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.74770707,784 -30362,CCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O,0,0.31372562,8346 -30364,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CC1)c1nnnn12,0,0.4398979,4721 -30371,CC(C)Oc1ccc(CSC(=N)N)cc1,0,0.50929296,3397 -30376,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Cl)cc1)=N2,0,0.41096303,5362 -30387,CC[n+]1c(/C=C(\C)SC)sc2ccccc21,0,0.54156333,2896 -30390,CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1,0,0.4483743,4551 -30393,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1,1,0.24331397,11625 -30420,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1,0,0.5234331,3171 -30421,Cc1cccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1,0,0.49620703,3646 -30462,O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.6845378,1254 -30474,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Cl)cc1,0,0.29435536,9095 -30490,O=C(COC(=O)C1=Cc2ccccc2OC1)NC1CCCC1,0,0.117204614,20406 -30523,O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.3652972,6610 -30571,C(=N/Nc1nc2ccccc2[nH]1)\c1cccs1,0,0.70085776,1141 -30590,O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1,0,0.5697516,2516 -30599,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.37560868,6323 -30620,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl,0,0.07043268,22917 -30646,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.96322155,6 -30650,CCn1c(-c2cccnc2)n[nH]c1=S,0,0.13809031,18917 -30654,COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-],0,0.23401034,12122 -30679,Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.13875034,18858 -30682,CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1F,0,0.1464191,18230 -30704,COc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1,0,0.19331355,14757 -30708,CCCCCCC(=O)N/N=C/Cc1ccccc1,0,0.2813684,9654 -30712,COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1OC,0,0.40485305,5508 -30779,Cc1ccc(NCC(=O)c2ccccc2)cc1Cl,0,0.45821774,4332 -30811,CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.7383104,851 -30852,COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.24667355,11437 -30868,CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1,0,0.57405096,2469 -30874,COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1,0,0.4700696,4124 -30889,COCCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.21683228,13207 -30907,O=c1[nH]c2ccc(Cl)cc2c(O)c1-c1ccccc1,0,0.7401806,833 -30911,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1C,0,0.3950837,5796 -30912,COc1cccc(-n2nc3c(=S)[nH]nc(C)c3c2C)c1,0,0.33901837,7454 -30915,CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2ccc(Cl)cc21,0,0.4628129,4246 -30927,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O,0,0.88003844,134 -30990,CCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.56874037,2529 -30991,Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.075228564,22735 -30999,Cc1cccc(C(=O)NNC(=O)C(=O)NC(C)(C)C)c1,0,0.09785052,21674 -31010,NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O,0,0.28548017,9466 -31029,N#CC(c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.5534121,2722 -31037,CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1,0,0.7997879,458 -31053,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.17479776,16077 -31093,O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2)on1,0,0.5434453,2865 -31098,Cc1ccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.14842504,18083 -31106,CCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.17856088,15837 -31109,Cc1nnsc1Sc1cccc(C(F)(F)F)c1,0,0.31666753,8236 -31124,Cc1sc(-c2ccccn2)nc1OC(=O)c1cccc(Cl)c1Cl,0,0.7706575,619 -31129,COC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.5509787,2751 -31132,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)c(Cl)c1,0,0.7914182,498 -31133,Clc1ccc2nc(-c3ccc(Br)s3)cn2c1,0,0.6389946,1679 -31148,Cc1cccc(C(=O)OCc2cnc(Cl)s2)c1,0,0.37315473,6387 -31151,C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1,0,0.22738723,12550 -31161,Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)ccc1Cl,0,0.2177926,13141 -31176,N#CCSc1ccsc1C(=O)Nc1ccc(F)cc1,0,0.33311495,7650 -31200,Cc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1,0,0.2395876,11827 -31203,c1ccc(CSc2snnc2-c2ccccc2)cc1,0,0.32779527,7817 -31207,CNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,0,0.2916561,9190 -31219,NC(=S)Nc1cnc2ccccc2c1,0,0.24956813,11282 -31221,O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1,0,0.48971006,3766 -31233,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.16367894,16887 -31240,C/C(=N\OC(=O)c1ccccc1F)c1nccs1,0,0.21960096,13038 -31242,Cc1ccc(SCc2nc3ccccc3[nH]2)cc1,0,0.60761124,2050 -31245,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC(C)CC,0,0.20574155,13872 -31249,C/C(=N/OC(=O)c1cccc(Cl)c1)c1nccs1,0,0.22367288,12795 -31256,CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.24695387,11413 -31290,CCCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC,0,0.21488622,13329 -31297,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccccc1,0,0.12613587,19805 -31299,Cc1cccc(C)c1NC(=O)c1sccc1SCC#N,0,0.22959375,12427 -31318,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F,0,0.62508565,1827 -31341,O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.23812085,11900 -31346,Cc1nc(-c2cccnc2)sc1C(N)=O,0,0.24774095,11378 -31355,CCc1nc2cc(CC(=O)O)ccc2o1,0,0.17318265,16209 -31361,FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1,0,0.75682807,718 -31363,O=C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl,0,0.27019143,10219 -31371,O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F,0,0.3854744,6047 -31384,O=C(NNS(=O)(=O)c1cc(Cl)ccc1Cl)C1CCN(Cc2ccccc2)CC1,0,0.23363566,12146 -31394,CCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.28979594,9269 -31395,Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1,0,0.29904032,8911 -31401,CCC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.17115352,16367 -31420,CC(C)=CC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.20902619,13676 -31442,O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.6799577,1283 -31455,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccccc1Cl,1,0.6479502,1589 -31456,Nc1nc(Cl)cc(N2CCOCC2)n1,0,0.17322426,16206 -31471,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccc(Cl)cc1,0,0.48720872,3812 -31494,CCn1c(SCc2ccc(F)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.3185176,8160 -31512,Clc1ccc(-c2nc3ccccc3n2OCc2ccccc2)cc1,0,0.7965671,474 -31527,Cc1cc(C)c2c(-n3cccc3)n[nH]c2n1,0,0.3349869,7603 -31528,Cc1ccc2oc3nc(C)c(C(=O)Nc4cccc(C(F)(F)F)c4)cc3c(=O)c2c1,0,0.6786103,1301 -31534,CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C,0,0.40239176,5575 -31564,CCOC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1-c1ccccc1,0,0.63888186,1682 -31566,Nc1nc(Cl)cc(Sc2ccc(F)cc2)n1,0,0.57973725,2394 -31598,COc1ccc(-c2ccnc(-c3ccc(OCCCF)cc3)n2)cc1,1,0.71510714,1033 -31599,COc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1,0,0.23400864,12123 -31601,Cc1nnsc1SCCNC(=O)c1c(F)cccc1F,0,0.16875209,16531 -31618,Cc1cc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1,0,0.29433393,9096 -31631,Fc1ccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,1,0.8751788,148 -31639,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.26821285,10326 -31664,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.27320284,10060 -31683,CCn1c(SCc2ccc(C)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.29449794,9088 -31685,O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.2899072,9260 -31688,Cc1ccccc1NC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.29685053,8991 -31718,C=CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.78644663,520 -31721,Cn1sc(NC(=O)c2ccccc2Cl)nc1=O,0,0.21713117,13183 -31722,Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O,0,0.1992734,14327 -31723,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1Cl,0,0.550416,2761 -31728,O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13408993,19215 -31737,Cc1ccc(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)cc1,0,0.14082602,18705 -31750,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.5649871,2568 -31751,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(F)cc1F,0,0.6784994,1303 -31767,COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1,0,0.74566215,798 -31782,C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,0,0.8225526,345 -31798,FC(F)(F)c1cnc(/C=C/Nc2ccccc2Cl)c(Cl)c1,0,0.79163325,496 -31802,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6013894,2113 -31806,COc1ccc(Sc2nc3ccccc3n3c(C(F)(F)F)nnc23)cc1,0,0.7429118,815 -31827,O=C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.5596145,2638 -31829,COC(=O)CSC(C(=O)Nc1ccc(C)c(C)c1)c1ccccc1,0,0.26015335,10704 -31836,CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)n1,0,0.6740817,1352 -31863,COc1cccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1,0,0.42955676,4947 -31894,N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N,0,0.84262437,262 -31907,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1,0,0.6820961,1270 -31913,O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.17637928,15981 -31932,COc1ccnc(Oc2ccc(C)cc2C)c1C#N,0,0.31622052,8262 -31970,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cc(C)ccc2C)c(OC)c1,0,0.43249664,4882 -31979,CSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1,0,0.41496915,5274 -31993,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(Cl)cc3C)s2)CC1,0,0.5339934,3000 -32026,Cc1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1,0,0.41901734,5170 -32032,Cc1ccc(Oc2ncccc2/C=N/O)cc1,0,0.4481386,4560 -32045,Cc1ccccc1Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O,0,0.7715134,615 -32054,CCOC(=O)c1c(-c2ccccc2Cl)cn2ccccc12,0,0.48027754,3941 -32071,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(F)cc1,0,0.2835428,9546 -32076,Cn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1,0,0.20423962,13968 -32083,Cc1ccc(C(=O)CC2SC(N)=NC2=O)cc1,0,0.2689129,10297 -32084,O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccccc1,0,0.187622,15150 -32097,COc1ccnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N,1,0.52863574,3091 -32106,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(F)cc1,0,0.6213885,1875 -32115,Cc1ccc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1,0,0.18200691,15605 -32116,O=C(Nc1ccc(F)cc1F)c1ccc(-n2cncn2)nc1,0,0.15146212,17866 -32128,Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.53953874,2921 -32130,O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1,0,0.59784985,2151 -32135,NC(=O)NCc1cccc(Cl)c1,0,0.17779522,15886 -32152,Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)CC(C)C)s2)cc1,0,0.14679174,18201 -32156,Cc1cc(C)cc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.6561374,1513 -32157,Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1,0,0.23089018,12332 -32168,O=[N+]([O-])c1cccc(Cl)c1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.61475295,1955 -32192,CN(C)NC1CCS(=O)(=O)C1,0,0.13457558,19186 -32197,COc1cc(CNCc2cccs2)ccc1OCC(N)=O,0,0.23607245,12020 -32204,COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,0,0.4868221,3826 -32205,Cc1cc2cc3c(cc2nc1SCC(=O)Nc1c(C)cccc1C)CCC3,0,0.7220251,970 -32220,COc1ccnc(NCc2cccc(C(F)(F)F)c2)c1C#N,0,0.47310966,4061 -32271,CCOC(=O)C(C)Sc1ncc(OC)c(=O)[nH]1,0,0.17451365,16100 -32272,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.25519392,10963 -32294,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.16307086,16922 -32331,N#Cc1cc(S(=O)(=O)c2ccccc2)c(N)[nH]c1=O,0,0.30991688,8479 -32336,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1,0,0.2086461,13698 -32337,O=c1[nH]ncn1-c1ccccc1C(F)(F)F,0,0.20939897,13650 -32360,CN(C)CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.23182975,12267 -32369,Cc1cc(-c2ccccc2)[nH]c(=O)c1S(=O)(=O)c1ccccc1,0,0.59356654,2218 -32377,Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1,0,0.43405592,4847 -32399,NC(=O)C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.6166252,1930 -32405,N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.3074272,8581 -32421,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.14018433,18751 -32435,O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(Br)c1,0,0.39132586,5887 -32440,N#CC(c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.45984146,4311 -32460,COC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O,0,0.14048037,18731 -32465,Cc1noc(NC(=O)c2ccccc2)c1C#N,0,0.2609063,10668 -32487,Fc1ccc(CNc2cnccn2)cc1,0,0.19477561,14632 -32493,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.26458907,10488 -32495,O=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.29374155,9117 -32507,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC,0,0.34742117,7189 -32510,N/C(COc1cccc(Cl)c1)=N\NS(=O)(=O)c1ccccc1,0,0.18477963,15380 -32519,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.23777935,11923 -32525,CN1c2ccsc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O,0,0.26342896,10550 -32528,N#CC(c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.6301052,1776 -32537,COc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1O,0,0.822704,344 -32553,COc1ccc(Oc2ccccc2/C=C/C(=O)O)cc1,0,0.32257164,7996 -32563,O=S(=O)(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.45067528,4493 -32566,CCn1c(SCc2ccc(C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.35532376,6944 -32572,N/C(COc1ccccc1)=N\NS(=O)(=O)c1ccccc1,0,0.19160423,14887 -32577,CCC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.1946313,14649 -32584,O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1,1,0.15010923,17968 -32587,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.3298757,7752 -32602,Cc1nn(C)c(Cl)c1NC(=O)OCc1ccc(F)cc1,0,0.35522926,6949 -32618,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)cc1,0,0.2948268,9077 -32638,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1ccccc1,0,0.535569,2973 -32650,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(F)cc1,0,0.24208717,11686 -32654,Cc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.245539,11512 -32661,CC(=O)/C=N/Nc1ccccc1,0,0.24176662,11710 -32662,Fc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.65506965,1522 -32664,CNC(=O)c1nn(-c2ccc(C)cc2)ccc1=O,0,0.14965992,17997 -32669,Cc1noc2ncnc(Oc3ccc(F)cc3)c12,0,0.24597034,11489 -32672,CSc1nc(Oc2ccc(C)cc2)cc(C(F)(F)F)n1,0,0.5226956,3184 -32680,C=CCNc1nc(SCC=C)nc2ccsc12,0,0.4781336,3968 -32683,CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.2808645,9685 -32702,O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1,0,0.25800976,10821 -32747,CCCOc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1,1,0.3872737,6004 -32760,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.163069,16923 -32764,O=C(Nc1cccc(Cl)c1)O/N=C\c1ccncc1,0,0.27725673,9859 -32785,CSc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)O,0,0.6574644,1501 -32802,O=C1NCCCC1C(=O)N/N=C/c1ccccc1,0,0.1522258,17801 -32813,CCOC(=O)C(NC(=O)CC)C(O)c1cccc([N+](=O)[O-])c1,0,0.17840812,15844 -32818,COC(=O)/C(=C/c1c[nH]c2ccccc12)[N+](=O)[O-],0,0.40378618,5536 -32819,O=C(N/N=C/c1cccs1)c1ccccn1,0,0.2574329,10857 -32837,Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.6250109,1830 -32859,COc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O,0,0.5132946,3342 -32861,CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1,0,0.30722255,8590 -32864,CC(c1ccccc1C(O)c1ccccc1)N(C)C,0,0.2798514,9731 -32873,O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2,0,0.515619,3295 -32880,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,0,0.3941899,5816 -32904,CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1,0,0.64175063,1654 -32914,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1,0,0.14242041,18569 -32921,CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O,0,0.18609862,15278 -32922,CCCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.2830035,9569 -32928,Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1,1,0.909952,65 -32929,CCC(=O)NC(=S)Nc1ccccc1F,0,0.2061928,13845 -32955,CCCCCCCCCc1nc(N)n[nH]1,0,0.47697988,3999 -32959,COc1cc(C=O)ccc1OCCOCCOc1ccccc1Cl,0,0.5692568,2521 -32962,COc1cc(C)ccc1OCCOCCOc1ccccc1Br,0,0.44338387,4653 -32969,C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccco1,0,0.3037944,8723 -32987,Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-],0,0.33396986,7629 -32993,Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.7791927,564 -33016,CCOC(=O)C1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1,0,0.26835603,10317 -33017,COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1,0,0.384721,6065 -33024,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCc2ccccc2C1,0,0.089163095,22122 -33029,COc1ccc(/C=C(/NC(C)=O)C(=O)O)cc1,0,0.10249181,21376 -33031,COc1ccc(/C=N/NC(=O)c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.75757176,714 -33040,Clc1ccc(OCc2cnc(Cl)s2)cc1,0,0.4476693,4575 -33054,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1,1,0.88695395,120 -33064,CCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,0,0.35181415,7067 -33065,COc1ccccc1NC(=S)NC(=O)CC(C)C,0,0.23656419,11986 -33091,COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(C)c3)c2)cc1,0,0.6492008,1575 -33141,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.14047103,18732 -33144,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccs1,0,0.12244287,20023 -33209,Oc1[nH]c2ccccc2c1N=Nc1ccc(C(F)(F)F)cn1,0,0.612355,1983 -33214,O=[N+]([O-])c1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.29170096,9188 -33215,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.24862911,11335 -33225,O=C(Nc1ccc(Cl)cc1)O/N=C(\c1ccccc1)c1ccccn1,0,0.3483152,7160 -33238,CS(=O)(=O)N1CC(C(=O)NN)Oc2ccc(Cl)cc21,0,0.19688192,14480 -33267,COc1ccc(OC)c(Nc2nc3nonc3nc2N2CCCCC2)c1,0,0.33005852,7750 -33276,O=C1C2C(C(=O)N1/N=C/c1ccco1)C1C=CC2C12CC2,0,0.25338352,11058 -33333,NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1,0,0.4748363,4034 -33348,CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1,0,0.38134634,6159 -33364,S=C(NCc1cccs1)Nc1cccc(Cl)c1,0,0.37182093,6426 -33368,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(Cl)cc1,0,0.49032572,3758 -33370,COc1cc(C=O)ccc1OCCSc1ccc(C)cc1,0,0.693669,1192 -33382,O=C(Nc1ccccc1Cl)ON=C1c2ccccc2-c2ccccc21,0,0.7319518,892 -33395,O=C(CSCc1ccc(F)cc1)Nc1ccccc1,0,0.23547842,12041 -33399,Cc1cccc(Oc2cc(N)cc([N+](=O)[O-])c2)c1,0,0.5238545,3163 -33401,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1,0,0.5208502,3212 -33405,Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.74072117,830 -33462,CC(=O)N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.100382805,21508 -33468,CCOc1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1,0,0.7159848,1026 -33474,COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.43106315,4916 -33479,CC1CCCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)C1,0,0.39244744,5860 -33496,COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1,1,0.85877293,210 -33533,O=C(/C=C/c1ccccc1Cl)NCCN1CCOCC1,0,0.13025318,19508 -33538,C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F,0,0.21042904,13576 -33544,CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1,0,0.4616347,4274 -33554,COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.28884518,9312 -33573,CCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12,1,0.6904021,1210 -33581,COc1ccc(NC(=S)NCC2CCCO2)c(OC)c1,0,0.13019143,19511 -33582,N#C/C(=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)c1nc2ccccc2[nH]1,1,0.90820706,75 -33608,COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,1,0.5882786,2280 -33619,Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1,0,0.8809146,132 -33620,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)c(OC)c1,0,0.7558428,724 -33635,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1,0,0.77722526,576 -33654,C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1,0,0.5758116,2444 -33683,Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1,0,0.75757647,713 -33691,CCCC/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.5366765,2958 -33711,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3232837,7965 -33719,Cc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2Br)cc1,0,0.6205158,1886 -33722,Cc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.22207169,12890 -33725,COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)O,0,0.56018066,2631 -33731,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccccc1,0,0.18514976,15350 -33756,CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1,0,0.6143451,1963 -33762,C=CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.1886165,15089 -33771,O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.26020724,10698 -33796,CC(/C=C1\SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1,0,0.82405126,338 -33802,Cc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.28127298,9660 -33805,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1cccnc1,0,0.29431117,9097 -33808,C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.6322647,1747 -33818,CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1,1,0.947904,22 -33833,Cc1ccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c([N+](=O)[O-])c1,0,0.5584599,2656 -33853,O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.55586195,2700 -33857,O/N=C/c1ccccc1OCc1ccccc1Cl,0,0.5225771,3186 -33884,CCN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,0,0.18267284,15550 -33911,CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC,0,0.33691445,7531 -33917,Cc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1,0,0.2856631,9453 -33936,COC(=O)C1=C(COc2ccc(F)cc2)NC(=O)NC1c1ccc(C)cc1C,0,0.60963905,2025 -33951,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.23421249,12110 -33960,CCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1,0,0.27073795,10194 -33967,CCNCc1cc(OCC)c(OCC(=O)NCCc2ccccc2)cc1Cl,0,0.3225252,7999 -33969,N=C1c2ccccc2CN1NC(=O)c1ccc(F)cc1,0,0.3384792,7479 -34013,COc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.78386515,536 -34020,N#C/C(=C\c1cc(Cl)ccc1O)C(=O)NC1CCCCC1,0,0.6630351,1445 -34025,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC,0,0.43258533,4880 -34027,COc1ccc2oc3ccc(OC)cc3c(=O)c2c1,0,0.59840184,2144 -34028,CCOC1CS(=O)(=O)CC1OCC,0,0.16833101,16573 -34046,CCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-],0,0.54801154,2794 -34050,CCCN(CCC)CC(O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1,0,0.48552087,3852 -34054,Cc1c(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15981902,17183 -34075,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,0,0.32473066,7924 -34100,O=C(NNC(=S)Nc1ccccc1)c1ccncc1,0,0.1053952,21178 -34102,COc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.37526038,6332 -34111,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1,0,0.34096974,7378 -34119,Cc1cc([N+](=O)[O-])c(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.4147623,5280 -34146,COc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(OC)c(OC)c4)nnc3c2c1,0,0.51246417,3351 -34147,COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1,0,0.43963885,4728 -34151,Cc1nn(C(C)C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.09926363,21575 -34157,Cc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1C,0,0.36747465,6545 -34200,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.2397542,11812 -34226,COc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1,0,0.22635603,12622 -34237,Cc1ccccc1OCCCC(=O)Nc1ccccc1C(F)(F)F,0,0.38268858,6114 -34243,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(Cl)cc3)n2O)cc1,0,0.5232279,3176 -34246,CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1,0,0.42761302,4988 -34287,Cc1cccc(-n2nc([N+](=O)[O-])c(=NCc3cccnc3)n2O)c1,0,0.40545556,5495 -34289,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)cc1,0,0.44073954,4703 -34295,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.34992313,7119 -34301,CCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1,0,0.7590892,698 -34310,Cc1ccc2nc(-c3ccc(NC(=S)NCCC(C)C)cc3)sc2c1,0,0.801575,450 -34317,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cc(C)ccc2C)cc1,0,0.24773692,11379 -34379,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc12,0,0.3397375,7420 -34398,O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2,1,0.8460201,253 -34405,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)c(C)c1,0,0.36566105,6596 -34411,Cc1cc(C)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)[nH]1,1,0.94251543,28 -34415,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21,0,0.34711203,7203 -34418,Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1C,0,0.51340026,3338 -34431,Cc1ccccc1NC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.5033359,3503 -34452,O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1,0,0.566149,2554 -34455,Cc1c(NC(=O)CCCOc2ccccc2)cccc1[N+](=O)[O-],0,0.22343567,12815 -34465,COc1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.26351264,10548 -34476,CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.2816598,9641 -34506,Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl,0,0.24021001,11789 -34513,Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.50790787,3426 -34514,COC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12,0,0.15252563,17784 -34552,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1,0,0.21295276,13421 -34571,O=C(/C=C/Nc1ccc(F)cc1)c1cccs1,0,0.5890874,2272 -34577,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.52045894,3221 -34596,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1,0,0.44872233,4537 -34618,BrC(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1,0,0.80703473,424 -34664,CC1CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)C1,1,0.7459575,793 -34671,COc1cccc(NC(=S)NN2CCN(C)CC2)c1,0,0.23228762,12234 -34683,Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cn2)cc1C,0,0.22297911,12835 -34688,CCN1CCN(C(=S)c2ccc(Br)cc2)CC1,0,0.26285538,10577 -34701,O=S(=O)(/N=C(/Nc1ccc(F)cc1F)c1ccc(Cl)cc1)c1ccccc1,0,0.563626,2584 -34712,Oc1ccc(N=Nc2c(O)ccc3ccccc23)cc1,0,0.70848197,1073 -34716,C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1,0,0.2249139,12711 -34717,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccn1,0,0.3206827,8074 -34720,C#CC(CC)(CC)NC(=S)Nc1cccc(C(C)=O)c1,0,0.23036288,12371 -34756,COc1ccc(NC(=S)Nc2cc(C)ccn2)c(OC)c1,0,0.26004612,10707 -34763,Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)cs2)cc1,0,0.4773676,3988 -34774,Cc1ccc(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.20167875,14147 -34782,Cc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1,0,0.3406518,7391 -34784,COc1cc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.5298452,3067 -34835,O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.7881046,511 -34838,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC(=O)N(c4ccccc4)C3)C2=O)cc1,0,0.30292538,8750 -34842,CCn1c(CCNC(=O)c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.24794494,11369 -34845,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.2158337,13289 -34852,OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1,0,0.23332174,12165 -34865,Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1,1,0.9090637,70 -34922,CN(C)CCCCCCCCCCC(=O)/C=N/O,0,0.23173493,12273 -34946,CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1,0,0.80694866,425 -34967,CCNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.13114639,19443 -34975,O=C(NNC(=O)c1ccc2ccccc2c1O)c1ccccc1Cl,0,0.58535033,2319 -34987,Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1,0,0.31955257,8118 -34988,N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1,0,0.80462635,433 -35030,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.2704604,10207 -35037,COc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1,0,0.36997476,6475 -35051,Cc1nc(SCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])[nH]1,0,0.40714994,5458 -35062,Cc1ccccc1CSCCNC(=O)CCSc1ccccc1,0,0.15594012,17508 -35064,CCOC(=O)c1ccccc1NC(=O)/C(C)=C/C(=O)O,0,0.3916073,5880 -35077,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1,0,0.17280546,16245 -35084,CCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3170262,8215 -35118,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12,0,0.35603428,6921 -35136,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3CCCCC3C2=O)cc1,0,0.33025107,7741 -35137,COc1ccc(CCNC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc1OC,0,0.24205486,11691 -35148,CN(C)CCCCOc1ccccc1-c1ccccc1,0,0.45704272,4351 -35152,Cc1ccccc1CSCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1,0,0.14370315,18466 -35163,COc1ccc(/C=N/NC(=O)C(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.4170162,5218 -35172,CCc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.19962057,14302 -35177,COc1ccc(C(=O)c2ccccc2)cc1Br,0,0.39891636,5693 -35212,COc1ccc(CCN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.5760056,2442 -35220,Clc1ccc(OCCOCCN2CCCCC2)c(Br)c1,0,0.37114358,6445 -35238,CCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.20187664,14130 -35240,FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.6739954,1353 -35243,N/C(=N\OC(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.1382098,18902 -35286,Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.18646991,15245 -35294,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.15629293,17478 -35311,O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24573712,11501 -35312,Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-],0,0.49486822,3672 -35328,O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1,1,0.541115,2899 -35359,OCCNCCCOc1ccc(Cl)cc1Br,0,0.29562637,9045 -35360,Cc1cccc(Oc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1C,0,0.73837686,849 -35363,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.089882344,22089 -35410,Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1,0,0.7469649,787 -35413,COc1cccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)c1OC,0,0.7020691,1129 -35421,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1,0,0.34814876,7165 -35427,COc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1,0,0.441695,4686 -35435,O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1,0,0.38178128,6146 -35459,O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1,0,0.74151033,823 -35468,CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23695037,11965 -35476,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.071465604,22880 -35478,CC1=C(C(=O)Nc2cc(C)ccc2C)C(c2cccs2)NC(=S)N1,0,0.44308305,4660 -35499,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCO,0,0.11550123,20518 -35513,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.6025098,2105 -35574,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.70671004,1087 -35589,Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)o1,0,0.71303403,1039 -35595,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(Cl)cc1Cl,1,0.79466826,482 -35599,NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1,0,0.6552661,1521 -35604,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,0,0.54639363,2816 -35621,O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccccc1,0,0.53369755,3006 -35622,N/C(=N\OC(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.16185614,17030 -35628,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1,0,0.7268202,925 -35630,CC(=C\C(=O)O)/C(=C/c1ccccc1)C(=O)O,0,0.5975435,2158 -35632,S=C(NCc1cccnc1)Nc1cccc(Cl)c1,0,0.21842077,13100 -35674,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1,0,0.43330747,4865 -35692,Cc1cccc(NC(N)=S)c1,0,0.19850355,14375 -35715,S=C(Nc1cccc(Cl)c1)NC1CCCCC1,0,0.2851356,9484 -35732,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccs1,0,0.29427266,9100 -35733,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccccc1,0,0.3979976,5716 -35758,CCOc1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1,0,0.85561186,222 -35762,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.8048995,432 -35764,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.3418551,7347 -35766,CCCN(CCC)CC(O)COc1ccc([N+](=O)[O-])cc1,0,0.3117492,8420 -35781,COc1ccc(CNc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.4909058,3747 -35795,Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.8502924,238 -35822,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1,0,0.22398742,12775 -35823,COc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)c1,0,0.4559816,4378 -35824,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1,0,0.18128012,15654 -35831,CC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1,0,0.48495477,3861 -35835,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2,0,0.41298145,5319 -35836,CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,0,0.18583715,15300 -35852,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.29465613,9084 -35855,CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(F)c3)CC2)cc1,0,0.3180761,8171 -35860,COc1cc(SC)ccc1C(=O)NCCOc1c(C)cc(C)cc1C,0,0.42232412,5089 -35870,Cc1cc(C)cc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1,0,0.12403517,19927 -35877,Cc1cccc(C)c1OCC(=O)NNC(=O)c1ccoc1C,0,0.1718713,16318 -35884,S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1,0,0.48387903,3879 -35885,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C,0,0.8378495,279 -35931,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1,0,0.22126646,12939 -35932,COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1,0,0.3880508,5979 -35940,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccc(C)cc1,0,0.28629163,9428 -35971,CCOc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-],0,0.29361677,9121 -36040,Cc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2)c1C,0,0.4986549,3598 -36044,Cc1ccc(C)c(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1,1,0.85501313,224 -36051,O=C1CC(c2cc(Br)ccc2F)c2cc3c(cc2N1)CCC3,1,0.719663,1001 -36132,N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-],0,0.28804114,9346 -36142,Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.65596074,1514 -36146,CCCCC1(C)OC(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)O1,0,0.4968177,3634 -36157,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.41958874,5156 -36172,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc2ccccc2oc1=O,0,0.8856599,123 -36178,OC(c1ccccc1)(c1ccccc1)C1CCCN1,0,0.4218582,5098 -36179,O=[N+]([O-])c1ccc(N2CCCCC2)nc1,0,0.23055655,12363 -36180,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1,0,0.4692319,4136 -36181,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1,0,0.121200494,20122 -36183,O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Cl)cc1,1,0.86574763,182 -36202,O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1,0,0.4634926,4232 -36228,COc1ccc(C(=O)c2ccc(Br)cc2)cc1,0,0.5863036,2304 -36237,CCOc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1,0,0.3268456,7843 -36238,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC,0,0.4954426,3660 -36247,NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.19383186,14714 -36278,CCOc1cc(CNCCO)c(Cl)cc1OCC(=O)NCCc1ccccc1,0,0.27751058,9850 -36285,CC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,0,0.63428813,1733 -36300,CCC(Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccccc1,0,0.78097004,551 -36320,O=C1NC(c2ccccc2)=NC1(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.44298103,4663 -36321,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N3)cc1,0,0.26826337,10323 -36350,CC(=O)Oc1ccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)cc1,0,0.35342413,7025 -36368,C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.33063233,7731 -36382,CC(=O)c1ccc(Sc2ccc(C(C)=O)cc2)cc1,0,0.40644985,5475 -36402,Brc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.6592229,1481 -36404,Cc1cccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)c1C,0,0.11496238,20553 -36426,COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,0,0.37436816,6352 -36458,CC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.16979752,16464 -36475,O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.36167526,6733 -36484,CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2144767,13346 -36487,CCN(CCCCCN(C)C)Cc1cc2ccccc2o1,0,0.44283184,4666 -36498,C=CCn1c(C(CCCC)CC(C)O)n[nH]c1=S,0,0.15253578,17783 -36503,O=C1CN(c2nc(-c3ccccc3)c3ccccc3n2)c2ccccc2N1,0,0.8292837,315 -36514,CCc1c(O)nc2ccccn2c1=O,0,0.2532692,11062 -36519,CC(C)CCNCC1OCc2ccccc2CO1,0,0.27810803,9824 -36537,CC(C)Cc1nn2c(=O)cc(O)nc2s1,0,0.25888035,10785 -36547,CCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1,0,0.20273945,14076 -36566,COc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C,1,0.6880491,1225 -36578,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccs1,0,0.50035566,3563 -36602,COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1,0,0.9150547,51 -36622,CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.38417307,6079 -36635,CCCc1ccc(OC(=O)NC(=O)CCSC(=S)N(CC)CC)cc1,0,0.11443911,20591 -36643,O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1,0,0.21176277,13478 -36653,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,0,0.29154965,9193 -36660,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.06400503,23107 -36669,CCOC(=O)c1cnc2ccccc2c1Nc1ccc2c(c1)OCCO2,0,0.7309977,897 -36677,CCCc1sc(N)nc1-c1ccc(Cl)cc1,0,0.525625,3131 -36682,COc1cc(SC)ccc1C(=O)NCCOc1ccc(Cl)cc1,0,0.2438787,11587 -36685,Cc1ccc(C(=O)O/N=C(\N)c2nonc2N)cc1,0,0.2329483,12184 -36700,CN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.36220923,6718 -36706,O=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1,0,0.22731936,12554 -36711,CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.7991906,463 -36729,COc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.25614765,10923 -36762,Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.8878604,116 -36763,COc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12,0,0.7400665,836 -36785,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.19280797,14800 -36788,CCC(C)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.3073849,8583 -36789,CCOc1ccccc1N1CCN(C(=S)NCc2ccco2)CC1,0,0.3474675,7186 -36843,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1c[nH]c2ccccc12,0,0.25414017,11019 -36901,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12,0,0.6691527,1390 -36928,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.31164598,8422 -36940,Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1Cl,0,0.59780586,2154 -36949,Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.9115542,59 -36952,O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1F,0,0.71794504,1012 -36958,O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.2042193,13970 -37020,O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1,0,0.5203174,3224 -37049,CC(C)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.38197166,6138 -37054,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OCC,0,0.7419893,821 -37056,CC(C)c1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,1,0.51505363,3303 -37063,Cc1cccc(C(C)C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.23083915,12338 -37081,CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C,0,0.4726577,4073 -37088,CCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.2464357,11460 -37104,O=C(N/N=C\c1cc(Br)c(Br)o1)c1cncc(Br)c1,0,0.64916724,1576 -37117,Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.40816748,5434 -37118,CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1C,0,0.72449243,949 -37127,CP(C)(=O)CCP(=O)(c1ccccc1)c1ccccc1,0,0.29849985,8935 -37130,CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,0,0.099689186,21556 -37149,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.27657482,9890 -37152,S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl,0,0.39573243,5774 -37185,CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCCO)C1,0,0.13924745,18823 -37196,COc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.5913556,2246 -37220,Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.8851364,125 -37232,O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc(F)cc1,0,0.16139154,17067 -37272,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1,0,0.31334615,8365 -37299,COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC,0,0.12653896,19777 -37309,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1,0,0.35986236,6792 -37310,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1,0,0.67481333,1342 -37335,COc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.21003084,13605 -37349,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.30967084,8486 -37358,CCCCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccco2)cc1,0,0.12843244,19630 -37387,COc1ccccc1OCCOCCOc1c(C)cc(C)cc1Br,0,0.4370724,4784 -37389,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.22303353,12831 -37392,Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1F,0,0.57963973,2397 -37397,COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.2737457,10024 -37401,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br,0,0.100128405,21525 -37404,CCOC(=O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)OCC,1,0.72398996,953 -37417,CCN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16644837,16702 -37448,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1,0,0.15103754,17904 -37456,NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1,0,0.5736765,2475 -37471,Cc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1,1,0.67725515,1317 -37483,O=C(Cc1ccccc1)NCc1ccc(F)cc1,0,0.33034363,7740 -37484,CC(CC(=O)NCC1CCCO1)c1ccccc1,0,0.09151615,22001 -37493,CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S,0,0.7310277,896 -37495,Cc1ccc(NC(=O)C2CCCO2)cc1[N+](=O)[O-],0,0.14274003,18542 -37500,O=C(Nc1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.70953655,1064 -37502,C=CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.2747884,9971 -37503,O=C(NC1c2ccccc2-c2ccccc21)c1ccccc1,0,0.5504202,2760 -37504,Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-],0,0.25608993,10926 -37508,CCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1,0,0.6234582,1851 -37510,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1,0,0.41673675,5227 -37519,Cc1ccccc1OCC(=O)NN1CCN(C)CC1,0,0.12846941,19628 -37534,O=C(CNC(=O)c1ccccc1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.39904293,5690 -37544,O=C(Nc1ccccc1F)c1ccccc1-c1ccccc1,0,0.49528065,3665 -37568,COc1cccc(CNCCO)c1OCc1ccccc1Cl,0,0.49727073,3623 -37570,O=C(NC(=S)NC1CCSC1=O)c1ccccc1,0,0.13817808,18907 -37584,COc1cc(CNCCc2ccccc2)ccc1OCC(N)=O,0,0.23144737,12297 -37594,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)c1,0,0.2160353,13273 -37611,CNC(=O)c1cc(Cl)c(OC)c(OC)c1,0,0.2838796,9528 -37612,CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1,0,0.37397286,6361 -37665,CCOc1ccc(OCCOCCOc2ccccc2Cl)cc1,0,0.48066887,3936 -37669,COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21,1,0.6679478,1402 -37672,COC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C,0,0.3290815,7771 -37682,COc1cccc(NC(=O)CC(c2ccc(OC(C)C)cc2)c2ccccc2OC)c1,0,0.6663161,1423 -37689,N#Cc1sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2c1N,0,0.9149294,52 -37692,O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1,0,0.26477137,10483 -37715,Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.47838798,3961 -37728,CCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1,0,0.08811569,22188 -37754,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1,0,0.2832857,9558 -37760,CCc1sc(N)nc1-c1ccccc1,0,0.31682345,8228 -37761,COC(=O)c1sccc1NC(=O)COc1ccccc1Cl,0,0.17859825,15832 -37775,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl,0,0.5946461,2206 -37784,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1OC,0,0.09415517,21855 -37796,O=C(O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.4734376,4052 -37800,CCCCC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.14729376,18157 -37820,COc1ccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c([N+](=O)[O-])c1,0,0.19197693,14870 -37821,COc1ccccc1CNC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.21621445,13257 -37828,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.15621832,17483 -37836,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccccc2Cl)c1,0,0.32865053,7781 -37843,Cc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12,0,0.534955,2979 -37894,CN(Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.7501115,764 -37900,C/C(=C\C(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.35596383,6924 -37923,CCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,0,0.21473825,13337 -37931,COc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.5893407,2269 -37939,Fc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.6558249,1515 -37950,COc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.24153219,11728 -37963,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1ccc(Cl)cc1Cl,0,0.8134598,395 -37967,O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1,0,0.32113898,8055 -37971,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)ccc1Cl,0,0.31757435,8188 -37984,CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ncccc3C)n2C)cc1,0,0.27753004,9846 -38019,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1,0,0.36392733,6667 -38032,Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-],1,0.347272,7195 -38046,O=C(CSCCO)Nc1cccc([N+](=O)[O-])c1,0,0.12801184,19664 -38050,Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1,1,0.6141408,1967 -38103,NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1,0,0.3396717,7421 -38108,Cc1ccc(NC2OC(CO)C(O)C2O)cc1[N+](=O)[O-],0,0.26443237,10498 -38122,CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccc(C)cc1,0,0.26233527,10601 -38153,O=c1c2ccccc2nc(/C=C/c2ccccc2)n1CCc1ccccc1,0,0.8760532,146 -38160,Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccs1,0,0.61817956,1908 -38179,CCOC(=O)COc1c(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.6390475,1678 -38212,COc1ccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)cc1,0,0.14365673,18468 -38216,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCCC1,0,0.2430019,11638 -38220,COc1ccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1OC,0,0.39146507,5883 -38233,Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)c1,0,0.24207938,11688 -38246,O=C(NC(=S)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.45063382,4496 -38250,O=C(NCCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.14490762,18350 -38269,O=C(NCCCc1ccccc1)Nc1ccccc1,0,0.22378305,12787 -38273,CNC(=S)N1CCN(c2ccccn2)CC1,0,0.17422168,16130 -38274,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,0,0.6289002,1787 -38276,CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1,0,0.42155826,5107 -38291,O=C(Cc1ccccc1)Nc1ccccc1Sc1ccccc1,0,0.4513918,4478 -38294,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1,0,0.18820107,15113 -38299,O=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccccc1,0,0.18117552,15661 -38307,C=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14278343,18537 -38313,CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.23594417,12025 -38314,Cn1c(NC(=O)/C=C/c2ccccc2)cc(=O)n(C)c1=O,0,0.452006,4464 -38338,Cc1c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1C,0,0.39476636,5805 -38339,Cc1cccnc1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.52390707,3160 -38351,O=C(NCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1,0,0.2253341,12674 -38379,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c1,0,0.5456206,2835 -38393,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccc(Br)s1,0,0.2588397,10786 -38394,CN(C)CCNC(=S)Nc1ccccc1Cl,0,0.22446512,12747 -38398,Cc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.30279154,8756 -38446,O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O,0,0.6840811,1258 -38458,Cc1ccc2cc3c(N)c(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)sc3nc2c1,0,0.4860038,3832 -38461,O=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1,0,0.4026298,5572 -38468,C/C(=N/NC(=O)Cc1cccs1)c1ccco1,0,0.22472946,12724 -38471,Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12,0,0.3569502,6894 -38511,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)nn1,0,0.2169207,13200 -38520,Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)c1,0,0.78969765,504 -38523,Cc1cccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c12,0,0.3383722,7484 -38524,CC(C)c1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.30403477,8707 -38527,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.31971323,8114 -38534,Clc1ccc(-c2nc3ccncc3[nH]2)cc1,0,0.42185405,5099 -38537,CCOc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.31348383,8358 -38547,CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.2595331,10734 -38551,CC(=O)c1ccc(N2C(=O)[C@@H]3C(C(=O)CCN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)cc1,0,0.22434007,12756 -38587,O=[N+]([O-])c1ccc(N2CCNCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.22451568,12743 -38598,Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1,0,0.44834453,4553 -38599,Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1,0,0.48385614,3880 -38606,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccccc1,0,0.13385113,19239 -38644,COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1,0,0.32259476,7994 -38648,CN1C(=S)SC(N2OC3C(=O)N(c4ccccc4)C(=O)C3C2c2ccc(Cl)cc2)C1(C)C,0,0.5235787,3169 -38649,CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1cccc(C(F)(F)F)c1,0,0.49998653,3568 -38657,O=C(NCc1ccco1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.070311725,22923 -38660,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14213398,18597 -38666,COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1,0,0.19516134,14608 -38680,O=C1CC(c2ccc(F)cc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21,0,0.49442363,3680 -38684,C=CCNC(=O)C(=O)N/N=C/c1ccco1,0,0.28165177,9643 -38685,COc1ccc(-c2cc(C#N)nc(Oc3ccc(Cl)cc3)n2)cc1,0,0.85880446,209 -38724,COc1ccccc1N(CC(O)Cn1c(C)nc2ccccc21)S(=O)(=O)c1ccccc1,0,0.5407251,2904 -38738,COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1OC,0,0.62500644,1831 -38788,CCOc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.36937153,6495 -38831,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Cl)cc1,1,0.9245225,45 -38840,O=C1/C(=C/c2ccc3c(c2)OCO3)N2CCC1CC2,0,0.29535037,9059 -38844,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cncc(Br)c1,0,0.7693226,629 -38857,CCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F,0,0.17699839,15939 -38860,CCOC(=O)C(NCCc1ccccc1F)(NC(=O)CC)C(F)(F)F,0,0.11601661,20480 -38862,CCOC(=O)C(NC(=O)NCc1ccc(OC)cc1)(OCC)C(F)(F)F,0,0.12388849,19936 -38867,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cncc(Br)c1,0,0.21358266,13394 -38909,COc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c([N+](=O)[O-])c1,0,0.58998567,2262 -38923,CCN(CC)C(=O)C(C)N(C#N)c1nc(C)cc(C)n1,0,0.12335797,19968 -38926,COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1,0,0.52155644,3201 -38935,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCc1ccccc1,0,0.13839935,18888 -38936,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.22270283,12854 -38958,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Br)cc2)o1,1,0.65424156,1532 -38968,O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1cccnc1,0,0.8361586,283 -38995,Cn1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.50007105,3567 -39010,C=CCSc1nc2sc3c(c2c(=O)n1CC=C)CCc1ccccc1-3,0,0.599186,2139 -39037,Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1,0,0.3780604,6245 -39088,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1,0,0.53841454,2942 -39097,CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.35876256,6828 -39117,O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,0,0.6457023,1610 -39139,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1,0,0.7643318,667 -39143,Cc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccc(Cl)cc3C)cc2)cc1,0,0.69624203,1176 -39144,CC(C)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.49731702,3622 -39161,N=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=CN12,0,0.8742515,154 -39201,COCCCNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.14037459,18739 -39215,COc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1O,0,0.107645884,21041 -39217,COc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1CSc1ccccn1,0,0.772698,603 -39232,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2,0,0.63490266,1724 -39240,CC1(C)C([N+](=O)[O-])C(c2ccc(O)cc2)NC(c2ccc(O)cc2)C1[N+](=O)[O-],0,0.46883988,4144 -39252,O=C(O)/C=C/C(=O)Nc1cccnc1,0,0.19764577,14439 -39268,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.3355588,7572 -39319,Cc1ncc([N+](=O)[O-])n1Cc1ccccc1,0,0.22480442,12716 -39371,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)s1,0,0.6675648,1409 -39390,Cc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1,0,0.62473166,1833 -39393,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.6105472,2010 -39419,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.10811612,21006 -39432,Cc1nn2c(COc3ccc(NC(=O)c4ccccc4)cc3)nnc2c2ccccc12,0,0.4664537,4180 -39445,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1,0,0.32622287,7863 -39464,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.5725797,2491 -39478,CCOC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.2895422,9282 -39493,CCOC(=O)/C=C/C(=O)Nc1nccs1,1,0.5870257,2293 -39526,O=[N+]([O-])c1cccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)c1,0,0.15244174,17789 -39532,CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCC(OC)OC)c2c1,0,0.23976806,11810 -39537,C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1cc(C(C)C)c(O)cc1C,0,0.4876732,3806 -39540,CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.2838682,9529 -39544,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1[N+](=O)[O-],0,0.17976683,15762 -39581,O=C(O)c1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.24264571,11659 -39582,Cc1ccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)cc1,0,0.20068696,14222 -39592,COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1,0,0.11356509,20652 -39624,COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1,0,0.82948726,313 -39631,O=c1c(Cl)c(Cl)cnn1-c1ccccc1,1,0.5406752,2907 -39660,COc1cc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc(OC)c1OC,0,0.6329362,1743 -39684,Cc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1,0,0.300374,8853 -39698,O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1O,0,0.3650517,6620 -39705,COc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,0,0.57869273,2411 -39709,COc1ccc(CCn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1OC,0,0.08826494,22178 -39710,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.26982784,10245 -39715,CN(C)c1ccc(/C=[N+](\[O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1,0,0.74301904,814 -39716,COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.49852806,3599 -39737,COc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.36684853,6569 -39777,COc1cccc2[nH]c3c(Cl)ncnc3c12,0,0.5033367,3502 -39789,CC(=O)N(NC(=O)c1ccc(C)cc1)C1CC(=O)N(c2ccccc2Cl)C1=O,0,0.30085003,8828 -39799,CC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.3339012,7631 -39802,CCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC,0,0.1028445,21350 -39821,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.49070668,3749 -39839,O=C(NNc1c2ccccc2nc2ccccc12)c1ccccc1O,0,0.8437174,257 -39840,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1,0,0.53013784,3057 -39841,CCOP(=O)(OCC)C(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,0,0.300173,8860 -39844,O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1,0,0.25900477,10775 -39845,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2,0,0.80394524,439 -39855,CCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.05382504,23347 -39859,Cc1nn2c(Nc3ccc(F)cc3)c3c(nc2c1-c1ccccc1)CCC3,0,0.80532783,431 -39865,OCC(CO)(CO)NCc1ccc(-c2ccccc2)cc1,0,0.45674655,4362 -39868,Cc1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccccc3)C2)s1,0,0.3597281,6797 -39874,O=c1[nH]c2ccccc2nc1/C=C(\O)C(F)F,0,0.5300059,3060 -39879,O=c1cc(-c2cccc([N+](=O)[O-])c2)[nH][nH]1,0,0.3077441,8567 -39892,C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1)c1ccncc1,0,0.23654546,11987 -39900,COc1cccc(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC,0,0.8668769,177 -39907,OCC(O)CSc1nc(-c2ccccc2)nc2c1CCC2,0,0.37867716,6229 -39947,Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.13825387,18900 -39954,Oc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,1,0.8736675,156 -39965,COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.41808283,5196 -39966,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1,0,0.2606269,10678 -39968,CCCCN1CN(Cc2ccco2)CNC1=S,0,0.18081115,15684 -40011,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.065071724,23071 -40012,CN(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.27065513,10198 -40021,CCOC(=O)NC(NCc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F,0,0.24408011,11578 -40030,CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.2876598,9362 -40036,COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.079399094,22611 -40044,CCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C/c3cccs3)C2=O)cc1,0,0.4824662,3899 -40045,Cc1ccc(OCC(=O)NNC(=O)C(=O)NC(C)(C)C)cc1,0,0.12954943,19554 -40050,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.5624616,2600 -40054,COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccccc2)cc1,0,0.41866547,5177 -40056,COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.4178837,5201 -40061,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,0,0.80412877,435 -40111,Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cn1,0,0.6528018,1545 -40118,CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.55615395,2694 -40119,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1,0,0.64775366,1593 -40137,CCN1CN(CCc2ccccc2)CNC1=S,0,0.18189937,15610 -40142,CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.36949393,6493 -40146,CC(C)CCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.32458666,7926 -40164,CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.63536316,1715 -40176,Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O,0,0.88331115,128 -40196,O=C(O)c1cc(C2CC2)nc2ccccc12,0,0.15373193,17682 -40200,Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O,0,0.20695838,13798 -40211,CCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.40046975,5640 -40219,O=C(/C=C/c1ccc(Cl)cc1)NCc1cccs1,0,0.1908983,14933 -40231,COc1ccc(O)c(C=Nc2cc(NC(C)=O)c(Cl)cc2Cl)c1,0,0.8137844,391 -40239,CC(=O)N1C(C)c2ccccc2C(C)(C)CC12CCCCC2,0,0.2984632,8939 -40247,COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1,0,0.72578824,935 -40249,CCOC(=O)c1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.42839324,4974 -40253,CCOc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.16507055,16786 -40260,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.51410097,3325 -40267,Cc1cccc(CSCCNC(=O)COc2ccc(Cl)cc2)c1,0,0.28775343,9357 -40278,CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1,0,0.12626104,19793 -40292,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.423264,5064 -40302,O=C(NCCc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1,0,0.19297911,14791 -40312,Cc1cccc(-n2c(C)cc(/C=N/O)c2C)c1,0,0.5459088,2830 -40320,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1,0,0.2817759,9635 -40344,CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1,1,0.73339355,883 -40356,Cc1ccccc1CSCC(=O)Nc1ccccc1-c1ccccc1,0,0.64355433,1639 -40366,O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1,0,0.5298034,3070 -40391,CCCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.3761438,6306 -40417,CCCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.1902529,14982 -40437,CC(NC(=O)c1sc2ccccc2c1Cl)C1CCCO1,0,0.19373107,14723 -40438,CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ncccc1C,0,0.24419335,11574 -40460,C/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,0,0.47471452,4035 -40524,CCc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1,0,0.2887569,9316 -40547,O=[N+]([O-])c1ccc(Cl)c(CN2CCSCC2)c1,0,0.3243375,7935 -40549,O=C(CN1CCCCCC1)N/N=C/c1ccc(Cl)c(Cl)c1,0,0.33058766,7734 -40550,CCOC(=O)N/N=C/C=C/c1ccccc1,0,0.35148174,7075 -40552,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccccc1,0,0.21893536,13068 -40615,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.5145872,3315 -40654,N/C(=N\OC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.29970413,8879 -40664,COc1cc(C=O)ccc1OCc1cccc(Br)c1,0,0.5945872,2208 -40697,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)cc1F,0,0.12921481,19568 -40704,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.119849846,20214 -40718,CC(Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.25351653,11051 -40725,Cc1cc(C)c(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c(C)c1,1,0.3732884,6382 -40728,CC(C(=O)NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1642862,16838 -40746,Cc1ccccc1OCC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0,0.31256533,8392 -40767,Cc1cc(C)cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])c1,0,0.7992643,462 -40780,CCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C,0,0.094397575,21842 -40826,CCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.24179874,11708 -40830,CCc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.2540661,11022 -40840,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1,0,0.25974968,10725 -40845,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccco1,0,0.20218007,14105 -40876,CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccccc1,0,0.12496645,19865 -40882,Cc1cccc(Nc2n[nH]c(C)c2[N+](=O)[O-])c1,0,0.38146973,6151 -40917,Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-],0,0.50961924,3391 -40944,Cc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.43790737,4764 -40950,Cc1ccc(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)cc1,0,0.69833606,1165 -40952,O=[N+]([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.53037614,3054 -40954,CCOC(=O)/C(C#N)=C(C)/C=C1\Sc2ccccc2N1CC,0,0.3986787,5697 -40955,Cc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.08411793,22369 -40956,Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1,0,0.10743128,21051 -40964,Cc1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.088221475,22181 -40969,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.4621226,4265 -40971,COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCC2)cc1OC,0,0.13606696,19082 -40992,COc1ccc2[nH]c(O)c(N=O)c2c1,0,0.39675212,5744 -40994,CSCCC(C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)c2ccccc2C1=O,0,0.14054942,18722 -41005,Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)CSc2ncccn2)c1C,0,0.6309766,1765 -41015,CSc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1,0,0.64495915,1622 -41032,Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12,0,0.63955414,1676 -41034,O=C(NNS(=O)(=O)c1ccccc1)c1cccs1,0,0.18079776,15685 -41035,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)NNC(=O)c1ccc(Br)cc1,0,0.2927237,9154 -41043,O=CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.21115452,13531 -41050,COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,0,0.11353666,20655 -41051,Cc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1,0,0.65782624,1497 -41056,COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1,0,0.279539,9749 -41074,Cc1ccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccccc2)cc1,0,0.2361765,12017 -41078,CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12,0,0.4883173,3795 -41085,COc1ccc(NC2=Nc3cccc4cccc2c34)cc1,0,0.8476682,245 -41090,CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1,1,0.423863,5054 -41113,CN1/C(=C\C(=O)c2ccccc2Cl)c2ccccc2CC1(C)C,0,0.5664133,2552 -41117,O=C1C(=Cc2cccs2)C(=O)c2ccccc21,0,0.7357425,868 -41127,CCCCOc1ccc(Cc2c(Cl)nc(SC)nc2N2CCOCC2)cc1,0,0.6240001,1841 -41142,CC(=O)NC1=NN(C(C)=O)C(c2ccc(C(C)C)cc2)S1,0,0.2604262,10688 -41170,Cc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.10089611,21475 -41178,c1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.6272733,1805 -41196,O=C(Nc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.6145613,1959 -41197,COc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC,1,0.4001608,5653 -41201,O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.3267072,7848 -41225,Cc1cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])ccc1Cl,0,0.7394907,840 -41236,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c1,0,0.12893258,19584 -41244,COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3Cl)n2)cc1,0,0.88717645,118 -41246,Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1C,0,0.6470832,1601 -41286,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1,0,0.037676737,23508 -41297,CCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)sc2c1,0,0.52387834,3162 -41322,COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc(C)c1C,0,0.42350844,5060 -41345,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCCCC1,0,0.2545368,10994 -41359,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1,0,0.104890004,21205 -41362,COc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc(OC)c1OC,0,0.37233767,6407 -41383,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.72920924,911 -41384,O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.2667587,10392 -41385,COc1ccccc1NS(=O)(=O)/C=C/c1ccccc1,0,0.58698773,2294 -41390,CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.18796103,15123 -41399,C=C(C)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.3454469,7243 -41410,O=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1,0,0.31729168,8204 -41421,Cc1ccccc1Nc1n[nH]c(C)c1[N+](=O)[O-],0,0.36065,6767 -41476,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.16445148,16825 -41477,COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC,0,0.41593018,5249 -41486,COc1cc(/C=N/NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)ccc1O,0,0.4774548,3986 -41515,COC(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.18983524,15006 -41522,CCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.23885618,11859 -41527,CCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2,1,0.61961865,1893 -41534,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.09284248,21934 -41582,COc1ccc(C(=O)N/N=C(\C)CC(=O)N2CCN(C=O)CC2)cc1,0,0.10857189,20964 -41586,O=C(NCC1CCCO1)c1sc2ccccc2c1Cl,0,0.2788654,9779 -41587,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc([N+](=O)[O-])c1,0,0.42447633,5043 -41618,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1,0,0.13152535,19412 -41629,Cc1nn(CC(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.10010495,21526 -41661,CC(C)COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1,1,0.30465892,8686 -41679,CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccccc1,0,0.13831218,18897 -41684,Cc1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.3789032,6224 -41700,O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccccc1,0,0.22730199,12555 -41703,CCCOC(=O)c1ccc(S(N)(=O)=O)o1,0,0.15895675,17250 -41708,COc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.27615154,9910 -41711,Brc1ccc2ncc(Br)cc2c1,0,0.42864424,4967 -41714,Clc1ccc(-n2nnnc2CN2CCOCC2)cc1Cl,0,0.35150716,7074 -41727,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.5951137,2197 -41733,CCOC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)S1,1,0.57123345,2500 -41743,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1ccc(Cl)cc1,0,0.50390786,3495 -41745,CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.3282562,7797 -41771,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(C)cc2)c1,0,0.13180977,19389 -41803,C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O,0,0.8208042,354 -41814,O=[N+]([O-])c1ccc(NCCO)c2ncccc12,0,0.49502498,3670 -41816,Cc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-],0,0.24389783,11585 -41853,O=C(NCCCO)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.3157075,8277 -41873,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1,0,0.4844784,3867 -41888,C=CCNC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.25345382,11054 -41909,Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl,0,0.49870303,3597 -41913,COCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1,0,0.1845569,15402 -41929,COc1cc(C(=O)NCC(=O)N/N=C(/C)c2cccs2)cc(OC)c1OC,0,0.2310128,12321 -41975,O=C(Cc1ccccc1)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.661715,1459 -41979,CC(=O)c1nc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)sc1C,0,0.38178474,6145 -42008,C/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2,0,0.6630614,1444 -42052,CCN(N=Nc1nonc1N)c1nonc1N,0,0.2900136,9257 -42078,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc1OC,0,0.32320243,7970 -42084,Clc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.35720566,6885 -42089,C=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1,0,0.23827428,11890 -42093,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12,0,0.53287494,3020 -42094,O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.34506133,7256 -42101,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccc(N)cc1,0,0.8060767,429 -42163,N#Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21,1,0.8651159,184 -42187,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O,0,0.87102705,165 -42196,N#Cc1ccc(C(=O)Nc2cccc3ncccc23)c(F)c1,0,0.3979131,5719 -42199,CNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.40217113,5586 -42227,Cc1c(C(=O)Nc2ccccc2)csc1-c1ccccc1,0,0.59001744,2261 -42244,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1,0,0.35395694,7003 -42255,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc(C)cc1,0,0.17039613,16419 -42256,Cn1cccc1CNCc1ccc(F)cc1,0,0.17976525,15763 -42286,Cc1ccc(NC(=S)c2ccccc2)cc1,0,0.3735803,6373 -42291,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-],0,0.40149143,5604 -42295,COc1ccc(C(=O)CC(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.35372135,7015 -42304,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1,0,0.22462483,12737 -42305,Clc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1,0,0.6378934,1695 -42319,COc1ccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c1,0,0.35381517,7011 -42326,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)c(OC)c1,0,0.25762263,10844 -42331,C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC,0,0.28635672,9423 -42361,CC(C)N(C)NC(=S)Nc1ccccc1,0,0.2575573,10849 -42374,COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)cc1,0,0.32336667,7961 -42390,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1,0,0.59145856,2245 -42426,Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1,0,0.066810586,23031 -42432,CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.66772074,1406 -42434,O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccccc2)CC1,0,0.24638772,11463 -42440,C=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1,0,0.7623029,677 -42449,Cc1ccc(C)c(NC(=O)C(=O)NCc2ccccn2)c1,0,0.1302418,19509 -42464,CCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.33155385,7700 -42471,Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C,0,0.7384502,848 -42473,CCOCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCCCC12,0,0.2078797,13733 -42509,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1,0,0.17285345,16240 -42510,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.3373374,7514 -42515,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1,0,0.3154223,8286 -42527,c1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.76395875,669 -42530,CCOC(=O)/C(=C/C=C1\Sc2ccccc2N1CC)C(C)=O,0,0.5595715,2639 -42534,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccccc2F)C1=O)c1ccncc1,0,0.14599445,18260 -42548,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(C)cc1C,0,0.61570925,1942 -42567,Cc1ccc(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1,0,0.44646555,4599 -42575,CCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.11846204,20323 -42591,COCCNC(=O)c1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)cc1,0,0.3337135,7636 -42609,Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(N)=O,0,0.4158767,5252 -42614,CCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.60090786,2121 -42627,CC12CCC(C(=O)N(c3ccccc3Cl)C1=O)C2(C)C,0,0.22724044,12561 -42641,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NC(C)C)n2n1,0,0.20617503,13847 -42642,CC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1,0,0.7603684,692 -42654,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC,0,0.19972852,14296 -42660,C=CCNc1nc(Cl)nc(Nc2ccc(OCC)cc2)n1,0,0.43780482,4767 -42688,COCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.14316028,18503 -42702,C/C(=N\Nc1ccc(F)cc1)c1ccncc1,0,0.31992683,8109 -42730,COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.2353883,12047 -42769,COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC,0,0.75198764,744 -42781,CCOC(=O)N/N=C\C=C\c1ccco1,0,0.28111,9670 -42796,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(OC)cc2)cc1,1,0.71588117,1027 -42798,COc1cccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c1,1,0.6319914,1755 -42801,COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,1,0.65961784,1476 -42802,Cc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C,1,0.70592296,1092 -42812,O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.4191479,5167 -42827,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1,1,0.7264034,930 -42837,COc1ccc(CCNC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1,0,0.07575146,22723 -42844,CCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1,0,0.9033499,79 -42864,COc1cccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.582592,2350 -42886,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1cccc([N+](=O)[O-])c1,0,0.4569773,4353 -42899,CCCCN(C)C(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.16600291,16729 -42920,COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,1,0.61163676,1993 -42951,COc1cccc(NC(=O)N2CCC3(CC2)OCCO3)c1,0,0.14964895,17998 -42963,CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.49651816,3640 -42964,CCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.14902441,18039 -42970,Cc1nnsc1C(=O)N/N=C/c1ccccc1,0,0.17332289,16199 -42989,Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.38494447,6061 -42999,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1,0,0.28238824,9603 -43015,CC1S/C(=N/N=C2CCC(C(C)(C)C)CC2)NC1=O,0,0.3768716,6285 -43070,CCOC(=O)C(O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.22814895,12505 -43076,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.45206204,4463 -43109,CCOC(=O)NC(NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.4800682,3945 -43141,Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)o1,0,0.4028206,5562 -43148,COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC,1,0.84491926,255 -43159,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.31629422,8258 -43165,Clc1cccc(N/N=C/c2ccncc2)c1,0,0.29657248,9010 -43173,O=C(Cc1ccc(F)cc1)N/N=C/c1ccccn1,0,0.21593997,13282 -43178,COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OCc1ccccc1Cl,1,0.6557025,1517 -43186,CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)(C)OC1=O,0,0.12904133,19577 -43187,COc1ccc(-c2cnnc(N/N=C/c3ccc(OC)c(OC)c3)n2)cc1,0,0.7203252,993 -43201,O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F,0,0.50311995,3514 -43234,COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1,0,0.35341132,7026 -43270,Cc1ccc(OCC(=O)N/N=C\c2cccs2)c([N+](=O)[O-])c1,0,0.36313573,6692 -43280,CN(C)c1ccc(NC(N)=S)cc1,0,0.21021713,13591 -43296,CC(C)OC(=O)C(=O)NNc1ccccc1,1,0.2737829,10021 -43310,C/C(CC(=O)NCC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br,0,0.22292928,12846 -43323,COc1ccc(CC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1OC,0,0.5167751,3277 -43335,CCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.31113395,8443 -43343,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1,0,0.4906049,3750 -43365,CCCNC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1Br,0,0.11130305,20798 -43368,COc1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)cc1OC,0,0.26858667,10307 -43376,CCC/C=N/NC(=O)CCCCC(=O)N/N=C/CCC,0,0.4836746,3883 -43399,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(OC)ccc21,0,0.41567907,5257 -43401,CCC(C(=O)NNC(=O)c1cnccn1)c1ccccc1,0,0.1362828,19063 -43405,O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.67657405,1324 -43406,O=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.6308143,1768 -43416,Cc1ccc(CNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1,0,0.21021932,13590 -43428,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2C)CC1,0,0.048200313,23420 -43435,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.27710915,9867 -43443,CC(C)c1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)cc1,0,0.5578888,2663 -43447,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C)CC2)c1,0,0.0995211,21563 -43474,COc1ccc(CNC(=O)CCSCc2cccc(Cl)c2)cc1,0,0.23477378,12084 -43493,CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.27855527,9796 -43509,CC(C)Cn1ccc(=O)n(CC(C)C)c1=O,0,0.21237211,13449 -43510,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.40059185,5633 -43520,O=C1NC(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F,0,0.35267696,7044 -43527,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(C)cc1,0,0.43638355,4801 -43535,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(C)ccc2C)CC1,0,0.050577637,23390 -43537,CCOc1ccccc1NC(=O)CCCN1C(=S)NC(C)(C)CC1C,0,0.16406983,16856 -43541,Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1,0,0.29666984,9006 -43566,Cc1ccc(NC(C)C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.5608418,2619 -43570,COc1ccc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.23925878,11841 -43583,COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2)cc1OC,0,0.28745902,9378 -43584,COc1ccc(OC)c(Nc2ccc(Nc3cc(OC)ccc3OC)nn2)c1,0,0.694099,1188 -43587,Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1,0,0.18259358,15554 -43599,COc1ccc2[nH]c(N=Nc3ccccc3C)c(O)c2c1,0,0.72632605,933 -43602,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21,0,0.8404499,270 -43614,CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.6575218,1500 -43624,CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24073394,11768 -43646,CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1,0,0.86725837,176 -43649,Cn1c(CC(=O)NCCO)c(Sc2ccccc2)c2ccccc21,0,0.29543865,9054 -43653,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc(Cl)cc1,0,0.2492044,11307 -43661,COc1ccc(C)cc1NC(=O)CCCN1C(=S)NC(C)(C)CC1C,0,0.20980828,13617 -43666,Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.12946631,19559 -43669,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCCC2)Cc2ccco2)cc1,0,0.2590096,10774 -43671,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1,0,0.23959205,11826 -43680,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC(C)CC(C)C2)c1,0,0.14875747,18058 -43687,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Br)s2)n1,0,0.5158258,3289 -43707,CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,1,0.81463337,386 -43716,C=CCOc1ccc(C=Nc2cccc(Cl)c2)c(O)c1,0,0.7681523,636 -43724,O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F,0,0.08785557,22200 -43734,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1,0,0.074897125,22748 -43752,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(C)c(C)c2)c1C,1,0.62149715,1874 -43755,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(OC)c2)c1C,0,0.47667074,4009 -43771,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccccc1Cl,0,0.1277065,19697 -43781,COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1OC,0,0.15216607,17808 -43783,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.48308653,3889 -43793,CCc1ccccc1NC(=O)Cc1ccc(-n2cccc2)cc1,0,0.3065511,8614 -43802,COc1ccc(NC(=S)N(CCCN2CCCCC2)Cc2cccs2)cc1,0,0.20062152,14226 -43811,CC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7881547,510 -43820,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)Nc3ccncc3)c2C)cc1,0,0.47723317,3993 -43836,Cc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.3849503,6060 -43851,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2F)nc2ccccc2c1=O,0,0.4803257,3940 -43853,COc1ccc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(OC)c2)cc1O,0,0.8430866,261 -43856,O=C1NC(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccccc1,0,0.27360678,10028 -43869,CCc1cccc(C)c1NC(=S)NCc1cccn1C,0,0.13026309,19507 -43887,CC(C)/C=N/NC(=O)c1cc(Br)ccc1O,0,0.27739513,9854 -43889,CCOC(=O)N=Nc1c(O)n(CC)c2ccccc12,0,0.21605188,13267 -43902,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(C)C)c(C)c1,0,0.4892613,3774 -43904,CN(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.577772,2424 -43927,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(C)C)cc2)S(C)(=O)=O)cc1,0,0.38105518,6166 -43936,O=C(O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1,0,0.541251,2897 -43951,CCCCNC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.5072762,3437 -43960,COc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)c1,0,0.19622418,14526 -43962,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1C,0,0.3050155,8669 -43983,O=C(CCSCCc1ccccn1)Nc1ccc(Br)cc1F,0,0.131669,19399 -44004,CCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc([N+](=O)[O-])c1,0,0.14658484,18215 -44007,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)c1,0,0.23688667,11967 -44021,COc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1OC,0,0.7342648,879 -44038,CSCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.18578568,15306 -44047,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1,0,0.65087026,1558 -44065,Cc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1,0,0.15063716,17932 -44074,O=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1,0,0.5743753,2464 -44079,CC1OC1(C)C(=O)C1=NNCC1c1ccccc1,0,0.22652782,12610 -44090,COc1cc(C(=O)O/N=C2/C=C(C)C(=O)C=C2C)cc(OC)c1OC,0,0.4552684,4391 -44104,COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(O)c(OC)c1,0,0.4412595,4694 -44111,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccc(OC)cc2)CC1,0,0.14799374,18119 -44163,CCCCc1nc(Cl)c(C#N)c2c1CCCC2,0,0.59713125,2162 -44182,CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)CC1C(=O)OC,0,0.21123801,13519 -44183,O=C1S/C(=C/c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.86950386,169 -44193,C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1,0,0.7505445,758 -44205,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C,0,0.7620647,683 -44223,CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21,1,0.8639725,188 -44250,Cc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1,0,0.39541608,5785 -44266,COc1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.6908869,1206 -44278,Cc1nc(/N=C(\N)NC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc12,0,0.8274019,324 -44285,Cc1ccc(S(=O)(=O)N2CC(c3ccc(Br)cc3)C(C(=O)C3CO3)=N2)cc1,1,0.33447495,7619 -44293,Cc1ccc(S(=O)(=O)N2CC(c3cccc(Br)c3)C(C(=O)C3CO3)=N2)cc1,1,0.33283114,7661 -44295,CC1CC(=O)C(C2c3ccccc3CCN2C(=O)CCl)C(=O)C1,0,0.80422664,434 -44307,COc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1,0,0.8873721,117 -44333,COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1,0,0.32497025,7913 -44356,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1,0,0.31685874,8225 -44375,CNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.28538355,9474 -44377,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.30248502,8767 -44386,C/C(=N\NC(=O)CCn1nc(C)cc1C)C(C)(C)C,0,0.09657464,21738 -44389,C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/c1nccs1,0,0.86519617,183 -44391,COC(=O)C1=C(C(=O)OC)C(c2ccccc2O)c2sc(=O)[nH]c2S1,0,0.44706458,4590 -44405,CCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N,0,0.20968904,13622 -44426,COc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.42132822,5115 -44434,COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccccc1,0,0.26740655,10363 -44446,COC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1,0,0.59985626,2132 -44448,C/C(=N\NC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1,0,0.16771315,16607 -44472,CC1(C)C([N+](=O)[O-])C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C1[N+](=O)[O-],0,0.52438545,3153 -44482,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O,0,0.7256196,937 -44486,CC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.39801097,5714 -44497,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.44646227,4600 -44502,COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.59757376,2157 -44509,O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.7541789,735 -44526,O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCO,0,0.6595155,1477 -44551,N#Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1C#N,0,0.9087088,73 -44573,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1,0,0.28807533,9343 -44577,CCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1,0,0.5653222,2562 -44583,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C\c1ccco1,1,0.36458597,6635 -44596,O=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1,0,0.5995768,2135 -44612,COc1ccc(/C=N/NC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.21890569,13070 -44660,Cc1cccc2nc(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Br)n12,0,0.47012523,4120 -44686,CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F,0,0.42230418,5091 -44689,Cc1ccc(C(=O)NN2C(=O)CSC2=S)cc1,0,0.33419427,7625 -44692,O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1,0,0.17740618,15908 -44693,COC(=O)C(O)(c1ccc(N=Cc2ccccc2O)c(C)c1)C(F)(F)F,0,0.5974433,2159 -44725,CCOC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OCC)c1,0,0.7316618,895 -44733,COC(=O)c1ccccc1NC(=O)C(=O)NCC1CCCO1,0,0.13179675,19391 -44735,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccccc2)c1,0,0.4901762,3762 -44740,C/C(=N/NC(=O)CSc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.14853258,18073 -44743,Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccccc2)n1,0,0.74902654,774 -44747,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1,0,0.646589,1604 -44756,C/C(CC1CC(C)OC1=O)=N\NC(N)=S,0,0.20793673,13732 -44758,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1,0,0.7544406,732 -44822,COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.2591974,10762 -44827,CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.4196178,5155 -44829,Cc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1,1,0.66123664,1462 -44834,O=C(O)CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl,0,0.16681936,16681 -44842,CCc1cccc(C)c1NC(=S)N1CCCC1C(=O)O,0,0.13820063,18903 -44851,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC,0,0.6677991,1404 -44858,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1,1,0.85739124,216 -44882,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1,0,0.3452384,7249 -44896,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.31766027,8185 -44899,COc1ccc(/C=N/NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,0,0.46603948,4187 -44906,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3cccnc3)CC2)cc1,0,0.09867496,21617 -44907,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1,0,0.2900882,9249 -44919,c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1,0,0.58093566,2372 -44930,CC(C)OC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.06872991,22972 -44986,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCOCC1,0,0.5114389,3359 -45012,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.7217342,976 -45013,Clc1ccc(CNC2CN3CCC2CC3)cc1,0,0.27021456,10217 -45015,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccco3)CC2)cc1,0,0.10907232,20940 -45027,Cc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.44791946,4564 -45038,CC(/C=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)=C\c1ccccc1,0,0.27710927,9866 -45042,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccnc1,0,0.09971193,21551 -45084,Cc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.2780497,9825 -45085,CCNC(=O)/C(C#N)=C/c1c(N2CCOCC2)nc2ccccn2c1=O,0,0.6248747,1832 -45087,CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1,0,0.65230393,1547 -45096,COc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1,0,0.8084992,414 -45098,Cc1c(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.4476084,4578 -45103,COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.27752402,9849 -45165,CCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F,0,0.23351194,12156 -45171,Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1,0,0.6939977,1190 -45178,Cc1ccc(-n2ncc3c(NNC(=O)Cc4ccccc4)ncnc32)cc1,1,0.6518675,1549 -45186,COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1,0,0.5729613,2483 -45189,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2743491,9995 -45211,Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1,0,0.7527114,741 -45229,Cc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.27947757,9753 -45230,CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(CC)c1=S,0,0.30240384,8770 -45278,Cc1ccc(N=C2NC(=O)/C(=C/c3cccs3)S2)cc1C,1,0.820381,356 -45294,Cc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,0,0.5799477,2387 -45327,O=C(/C=C/c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,1,0.67816854,1306 -45333,CCOc1ccccc1N/C(=N/c1nc(C)cc(C)n1)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.64636004,1606 -45341,O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1cn[nH]c1-c1ccccc1,0,0.7623898,675 -45374,Cc1ccsc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.4633717,4234 -45376,Cc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1,0,0.20306636,14049 -45378,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.16653281,16699 -45401,CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc1,0,0.29129708,9204 -45429,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)cc2)c1,0,0.3759609,6311 -45442,Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.10434652,21251 -45450,Cc1ccc(N2C(=O)C(NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.28519833,9482 -45458,N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccccc2)cs1,0,0.77936465,562 -45470,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccco1,0,0.15756181,17370 -45473,COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1F,0,0.7120807,1044 -45478,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccccc1,0,0.33852962,7475 -45502,Cc1ccc(/C=N/NC(=O)c2ccoc2C)s1,0,0.44563735,4612 -45512,CN(C)C(=O)/C(C#N)=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1,0,0.79500145,478 -45545,COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O,0,0.4478368,4569 -45552,CCCCn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3cc-2c1=O,0,0.5451708,2842 -45554,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.15663902,17447 -45615,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)s3)nnc2-c2ccccc2)cc1,0,0.59208834,2237 -45627,O=C(c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.2960001,9030 -45648,CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.81800365,368 -45652,CCn1c(SCC(=O)N/N=C/c2ccc(C)s2)nc2ccccc21,1,0.58424675,2332 -45666,CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1,1,0.836053,284 -45668,CCCCCCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21,0,0.6653313,1433 -45726,CCn1c(SCC(=O)N/N=C/c2cccs2)nc2ccccc21,0,0.44050375,4707 -45731,Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc(=O)n(C)c1=O,0,0.30157307,8807 -45735,CC(=O)Nc1sc(N/N=C\c2ccccc2F)nc1-c1cccs1,0,0.7618127,684 -45744,O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)N1CCc1ccccc1,0,0.5470792,2804 -45749,COc1ccccc1/C=N/NC(=O)CCn1cnc2ccccc21,0,0.44883516,4534 -45761,O=C1NCCCC1C(=O)N/N=C/c1ccccc1O,0,0.19355188,14738 -45800,Cc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4ccccc4C3=O)c2c1,0,0.2422067,11681 -45823,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.27977413,9735 -45826,CCCCC(=O)N/N=C/c1c(O)n(CC)c(=S)[nH]c1=O,0,0.30940703,8497 -45833,CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1,0,0.39922315,5683 -45839,COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1,0,0.22541635,12671 -45846,O=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccc(F)cc2)n2c1CCC2,0,0.49879593,3593 -45852,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.65967864,1474 -45857,C[N+](C)(C)CCCCCCC(=O)/C=N/O,0,0.1912894,14900 -45869,CCCC1=[N+](CC(=O)c2ccccc2)CCn2cccc21,0,0.3107912,8460 -45879,CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)cc1,0,0.9029368,80 -45885,Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1,0,0.87987995,135 -45886,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.122849815,19992 -45917,Cc1nccn1CC(=O)N/N=C/c1cccc(O)c1,0,0.17355336,16183 -45929,COc1ccc(C(CCNCc2ccccc2)c2ccc(F)cc2)cc1,0,0.77163374,612 -45935,O=c1cc(-c2ccccc2F)nc(-c2ccccc2F)o1,0,0.474245,4040 -45937,Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(C(C)C)cc2)CC3=O)n1,0,0.5237729,3165 -45941,Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1,1,0.31804043,8172 -45954,CSC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.25259793,11101 -45959,C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.8472344,247 -45966,C/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccccc1,0,0.16748913,16627 -45968,Oc1ccc2ccccc2c1/C=N/Nc1ccccc1,0,0.81646174,378 -45980,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccccc2)cc1OC,0,0.22330324,12820 -45993,CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(F)cccc2s1,0,0.7827495,541 -45999,COCCNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.17038931,16421 -46022,CCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1,0,0.22692585,12578 -46038,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)o1,0,0.23021169,12381 -46055,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.6509581,1557 -46063,Cc1ccccc1OCc1nc2c3c(ncn2n1)-c1ccccc1CC31CCCC1,0,0.8247903,334 -46073,Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.44822386,4558 -46098,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.238802,11863 -46107,Nc1nc(Nc2ccccc2)nc(N2CCOCC2)c1[N+](=O)[O-],0,0.35758597,6867 -46131,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.2631395,10562 -46137,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.20680593,13811 -46148,C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21,1,0.7752467,584 -46150,Cc1cccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)c1,0,0.7327503,888 -46153,COc1cc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)ccc1O,0,0.8551211,223 -46166,Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C,0,0.34897202,7141 -46170,O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1,0,0.67245615,1362 -46175,COC(=O)Cn1c(=NC(=O)c2ccc(Cl)s2)sc2cc(F)ccc21,0,0.5881983,2282 -46185,O=C1NC(=Nc2ccccc2)c2c1cccc2[N+](=O)[O-],0,0.60107803,2118 -46230,Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1,0,0.32060033,8079 -46236,Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1C,0,0.21135706,13508 -46264,COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NS(=O)(=O)c1ccc(C)cc1,0,0.5307603,3047 -46271,CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24116169,11743 -46280,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C,0,0.4667935,4174 -46312,CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2,0,0.2633766,10552 -46316,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)c1,0,0.10630464,21118 -46329,Cc1nnc(SCc2ccccc2)n(N)c1=O,0,0.096159555,21764 -46335,COc1ccccc1NC(=O)CN1C(=O)CSC(C)C1=O,0,0.0692737,22950 -46336,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.46242976,4257 -46350,O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.25677362,10889 -46354,COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)cc1,0,0.18554772,15324 -46359,O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1)C(F)F,0,0.20211911,14107 -46374,CCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.17088759,16389 -46376,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.1549703,17579 -46377,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.7908818,500 -46405,COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1,0,0.4873535,3811 -46418,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.5817825,2365 -46423,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.3277332,7818 -46424,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.23195757,12258 -46440,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1=COCCO1,0,0.15680599,17433 -46484,Cc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1,0,0.25630626,10914 -46493,COc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC,0,0.7231422,958 -46498,CCc1cccc(C)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.17056577,16408 -46509,CCOc1ccc(/C=N/NC(N)=S)cc1,0,0.3332482,7646 -46525,COc1ccc(CC(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1,0,0.36740515,6549 -46569,COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)c(OC)c1,0,0.06430946,23099 -46571,Cc1ccc2sc(NNC(=O)C3COc4ccccc4O3)nc2c1C,0,0.86281955,192 -46583,Cc1cc(C)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1,1,0.8769295,144 -46593,CCCOc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,0,0.17401388,16144 -46599,Cc1ccc2nc(NNC(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.72758055,919 -46602,COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1,0,0.3028054,8755 -46609,Cc1ccc(OCc2cn3cccnc3n2)cc1,0,0.17052522,16411 -46618,COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1,0,0.5458039,2831 -46621,COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1,0,0.6990614,1157 -46622,CCNc1nc(=S)nc(NC(C)C)[nH]1,0,0.21403122,13367 -46646,CCc1ccc(OCCOCC(O)CN(CCO)CCO)cc1,0,0.27916825,9768 -46653,O=C(N1CCN(c2ccc(F)cc2)CC1)C1(c2cccs2)CCOCC1,0,0.2062371,13843 -46667,Cc1cccc(N=C2NC(=O)S/C2=C\c2ccco2)c1,0,0.69258624,1198 -46669,COc1ccc(-c2nc(SC(CC(=O)NCc3ccccc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1,0,0.6507664,1561 -46686,Cc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.20593253,13861 -46701,CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)o1,0,0.19511443,14610 -46734,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2,0,0.55254966,2734 -46740,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2,0,0.5559816,2697 -46746,CCc1cccc(C)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.6796415,1286 -46754,O=C(Nc1ccccn1)C1(c2cccs2)CCOCC1,0,0.17555088,16035 -46777,COc1cc(/C=N/NC(=S)NCc2ccco2)cc(OC)c1OC,0,0.4853203,3856 -46801,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCC1=CCCCC1,0,0.32129166,8049 -46818,COc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1,0,0.5871114,2291 -46823,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19198999,14866 -46837,COc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.33679634,7536 -46838,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(C)C)cc1,0,0.51498806,3305 -46848,COc1ccc2c(c1)C1CC(C)(NC(=O)C1S(=O)(=O)c1ccc(F)cc1)O2,0,0.34269917,7327 -46854,Cc1c(C(=O)C(=O)N2c3ccc(F)cc3CCC2C)c2ccccc2n1C,1,0.5344709,2988 -46856,CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2c1,0,0.60848314,2038 -46862,CCONC(=O)Nc1ccccc1,0,0.14625575,18243 -46877,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1,1,0.5085191,3414 -46882,Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C,0,0.6536554,1538 -46884,O=C(NCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,1,0.35888982,6824 -46900,COCCn1c(SCC(=O)Nc2ccccc2C)nc2c(oc3ccccc32)c1=O,0,0.40105772,5621 -46905,C=C(C)CSc1cc(C)c(C#N)c2nc3ccccc3n12,1,0.59256977,2231 -46920,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2010434,14196 -46928,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.23671496,11978 -46946,COC(=O)C(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.6962996,1175 -46952,Cc1ccccc1Cn1cc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)c2cc3c(cc21)OCO3,0,0.71631384,1020 -46981,COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC,0,0.75509465,729 -47004,Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1,0,0.64293313,1644 -47031,CCOc1ccc(OCC(=O)OCn2c(SC)nnc(C)c2=O)cc1,0,0.112088114,20746 -47050,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1,0,0.7121085,1043 -47055,CCC(=O)Nc1nnc(-c2ccccn2)o1,0,0.21008912,13599 -47062,Cc1cccc(NC(=S)NCC(c2cccnc2)N(C)C)c1C,0,0.2693039,10272 -47076,COc1cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OC,0,0.36843234,6520 -47085,CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1,0,0.77334064,599 -47088,c1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.226686,12601 -47134,Clc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.34335282,7310 -47141,CC1(C)CCCC(C)(C)N1CC(O)COCCOc1ccc(Br)cc1,0,0.24686241,11422 -47163,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,0,0.09801181,21662 -47164,Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3)cc2s1,1,0.8636199,190 -47173,Cc1cc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1,0,0.23834287,11885 -47182,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)Cc3cccs3)cc12,0,0.1559151,17512 -47206,Cc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1,1,0.8271785,325 -47225,CC(=O)c1cccc(NC(=S)NC2CC2)c1,0,0.16079938,17104 -47249,CC(=O)NNc1ncnc2ccccc12,0,0.22044274,12995 -47270,COc1cc(NC(=O)CN2CCCCC2)c(C)cc1[N+](=O)[O-],0,0.17789304,15876 -47271,COc1cccc(CN(C)CC(=O)NNC(=O)c2ccc(Cl)cc2)c1,0,0.14349934,18481 -47274,C/C(=N\OCC(=O)Nc1c(C)cc(C)cc1C)c1ccc2c(c1)OCCO2,0,0.50732327,3435 -47285,C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.09124151,22011 -47297,C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1,0,0.7348813,874 -47298,CCOc1ccc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.23793417,11920 -47304,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1C,0,0.17621505,15990 -47319,CCC(=O)NNc1ncnc2ccccc12,0,0.21877019,13082 -47340,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.41048118,5377 -47342,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O,1,0.7478844,782 -47351,COc1ccc(NC(=O)CSc2cccc3cccnc23)c(OC)c1,0,0.6154143,1949 -47363,CCN(C(=O)CSc1nnc(Nc2cccc(C)c2C)s1)C1CCS(=O)(=O)C1,0,0.15847917,17290 -47370,Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2)cc1[N+](=O)[O-],0,0.25584173,10933 -47380,COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1,0,0.22740516,12547 -47384,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc(C)c1C,0,0.64813995,1586 -47395,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1,0,0.6903763,1211 -47396,CC1CCC(NC(=O)c2ccc(S(C)(=O)=O)cc2)CC1,0,0.14569451,18285 -47401,CC(=O)c1ccc(OCCCC(=O)NC2CCCc3ccccc32)cc1,0,0.18306263,15517 -47406,COc1cc(Cl)c(C)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.19400223,14709 -47450,CC(C(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)Nc1ccccc1Br,0,0.19842146,14385 -47470,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(Cl)cc1,0,0.27314425,10066 -47500,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1OC,0,0.13856666,18872 -47507,O=C(N/N=C/c1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1,1,0.85376966,227 -47508,O=CN1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.5294,3078 -47549,COc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC,1,0.89538944,96 -47559,O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1c(Cl)cccc1Cl,1,0.8292793,316 -47563,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1,0,0.4140074,5294 -47569,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccccc1)N(C)C,0,0.23328246,12167 -47570,Cc1ccc(-n2nc(CN3CCOCC3)c(-c3ccccc3)c2N)cc1Cl,0,0.4941037,3686 -47571,CCc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.30217558,8780 -47595,COc1ccc(CC(=O)OCC(=O)NCCc2ccccc2)cc1OC,0,0.057603944,23269 -47631,Cc1ccccc1NP(=O)(Oc1ccccc1F)Oc1ccccc1F,0,0.60355914,2091 -47643,COc1cc(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.17124896,16363 -47663,CCOC(=O)N/N=C/c1ccc(F)cc1F,0,0.2462193,11470 -47700,Nc1c(N(CCO)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.18100058,15670 -47704,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccccc1-c1ccccc1,0,0.3261698,7865 -47710,O=C(Nc1ccc(F)c(F)c1)c1ccccc1-c1ccccc1,0,0.5604501,2625 -47742,COc1ccc(Cl)cc1NC(=O)CNc1ccc(F)cc1C,0,0.4120168,5335 -47756,O=C(CNC(=O)COc1ccccc1)NCc1ccccc1F,0,0.10006949,21530 -47773,Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1,1,0.8548695,225 -47777,CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1,0,0.9408101,32 -47786,COc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1,0,0.53111726,3040 -47812,COc1ccccc1NC(=O)CNc1ccc(F)c(Cl)c1,0,0.23880972,11862 -47831,Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1F,0,0.2704337,10208 -47843,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1Cl,1,0.62756586,1799 -47868,O=C(COc1ccccc1F)N1c2ccccc2CCc2ccccc21,0,0.62827694,1792 -47889,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.3036,8730 -47891,N#Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,0,0.5339975,2999 -47896,CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1,0,0.087522835,22213 -47897,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1Cl,0,0.5827116,2348 -47899,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3F)CC2)cc1,0,0.20871197,13695 -47924,CCNC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.3082235,8547 -47929,CC(C)CN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09314642,21909 -47945,O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2cccc(O)c2)c1)N1CCOCC1,0,0.36696768,6562 -47947,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.41278023,5321 -47948,CCOc1ccc(C(=O)NCC(=O)OCc2cc(C(C)=O)ccc2OC)cc1,0,0.21268587,13430 -47959,COc1ccc(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1,0,0.41317138,5315 -47975,CCCCCCC(C)NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,1,0.28847435,9325 -47986,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.7711613,617 -47988,Cc1nc2ccccn2c1C(=O)NN,0,0.1743749,16114 -48020,COC(=O)C/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.1418285,18624 -48021,O=C(Nc1ccc(F)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.41760632,5205 -48038,CN(C)c1ccc(N/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)cc1,0,0.27370396,10025 -48043,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C(C)Oc2cccc(C)c2)cc1,0,0.20960964,13630 -48066,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1,0,0.5267363,3117 -48076,Cc1ccc(C(NC(=O)NC(C)c2ccccc2)C(Cl)(Cl)Cl)cc1F,1,0.54325515,2870 -48098,CNC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.30508885,8662 -48125,CCOC(=O)N/N=C(C)/C=C/c1ccccc1,0,0.46921274,4138 -48132,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C,0,0.3315356,7702 -48139,O=S(=O)(c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1)N1CCOCC1,0,0.26102215,10662 -48152,Cc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12,0,0.183924,15447 -48158,CN(C)S(=O)(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)ccc1Cl,0,0.4595157,4317 -48192,O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1,0,0.7091602,1066 -48197,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C)cc1,0,0.26601964,10426 -48199,C=C(C)CNC(=S)Nc1cccc2cnccc12,0,0.2636751,10538 -48200,CCOC(=S)SCC(=O)Nc1nc(-c2ccccc2)cs1,1,0.3349273,7606 -48209,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.08043286,22553 -48217,COc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.38070196,6183 -48221,Cc1cc(C)cc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1,0,0.4359928,4810 -48236,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1,0,0.4277576,4985 -48239,Cc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N(C)C,0,0.35433382,6987 -48256,CCCC(C)NC(C)C(=O)NC1CCCC1,0,0.1101751,20876 -48278,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1cccnc1,0,0.33779728,7501 -48282,Cc1cccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)C(C)C)c1,0,0.1436056,18470 -48288,COC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1C,0,0.62700033,1810 -48292,COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC,0,0.840318,271 -48301,CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.038658183,23503 -48304,CC1CCc2sc(C(=O)OCC(=O)NCc3ccc(F)cc3)cc2C1,0,0.18314101,15511 -48308,CC(C)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22885753,12479 -48320,Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1Br,0,0.72027194,994 -48333,Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl,0,0.45476648,4404 -48339,COc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1,0,0.15941156,17205 -48357,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccccc1,0,0.43504468,4828 -48371,Cc1cccc(C)c1NC(=O)C(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccccn1,0,0.20468894,13945 -48372,N#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1,0,0.1353672,19142 -48381,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.28155535,9649 -48390,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1F,1,0.24348745,11613 -48394,CS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,0,0.16501349,16795 -48415,CC(C)n1c(=O)c(C=Nc2cccc([N+](=O)[O-])c2)c(O)n(CCc2ccccc2)c1=O,1,0.3636851,6679 -48417,CCOC(=O)NC(=O)C(=CNc1cccc(C)c1)C(=O)NC(=O)OCC,0,0.38134426,6160 -48444,CC(C)=NNC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.11857492,20310 -48448,COc1ccc(OC)c(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1,0,0.7110725,1051 -48450,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.22603643,12639 -48459,Cc1nc[nH]c(=O)c1Br,0,0.22181344,12907 -48460,CN(c1ccccc1)c1cc(=O)[nH]c(=O)[nH]1,0,0.18625726,15267 -48464,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1,0,0.093374915,21896 -48468,Cc1c(Cl)ccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12,0,0.5932629,2222 -48471,CC(C)n1c(=O)c(C=Nc2ccc(S(N)(=O)=O)cc2)c(O)n(Cc2ccco2)c1=O,0,0.2843209,9510 -48487,CCC(=O)Nc1cc(ON=C(C)C)cc([N+](=O)[O-])c1,0,0.20856725,13702 -48509,COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O,0,0.27138975,10151 -48513,CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12,0,0.2913004,9203 -48536,COc1ccc(N2C(=O)C3ON(C4SC(=S)N(C)C4(C)C)C(c4ccc(Cl)cc4)C3C2=O)cc1,0,0.43791223,4763 -48561,CCCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CCC)cc3)nc2)cc1,0,0.41327068,5310 -48574,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.23636338,12001 -48576,COc1cc2c(cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12,0,0.82460845,336 -48666,CCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.1734687,16191 -48675,CCOc1cc(C(=O)Nc2ccc(F)cc2)cc(Br)c1OC,0,0.5739142,2472 -48690,CCCCS(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.33710226,7526 -48706,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18284306,15535 -48726,COC(=O)C1NN=C(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1,0,0.3644303,6641 -48731,Cc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)cc1,0,0.22854906,12487 -48767,COc1cccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.22657111,12607 -48774,Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c1C,0,0.28643024,9419 -48786,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1,0,0.3908228,5901 -48789,COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1,0,0.7512274,752 -48792,CC1(C)CC(=O)C(Sc2ccccc2C(=O)O)=C(O)C1,0,0.10132317,21449 -48795,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)sc1Cl,0,0.12081014,20142 -48820,COc1cccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c1,0,0.2894692,9288 -48824,CCOC(=O)N/N=C1\CCc2ccccc21,0,0.22215965,12885 -48849,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.5345169,2986 -48853,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.27432075,9997 -48885,CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1,0,0.19640997,14513 -48887,CC(C)N(C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C,0,0.18175676,15625 -48899,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1,0,0.46459386,4213 -48910,CN(c1ccc(OCC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.20495324,13920 -48918,CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.34498245,7259 -48928,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1,0,0.6984701,1162 -48972,COc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.31878918,8150 -48992,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.17133206,16358 -48993,CNC(=O)COC(=O)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C,0,0.16920158,16496 -49015,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.18550092,15328 -49016,CSc1nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1,0,0.7267991,926 -49034,C/C(=N\NC(N)=O)c1cccc(Cl)c1,0,0.18368529,15471 -49036,COc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1O,1,0.9411707,30 -49041,NC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.48448038,3866 -49046,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl,0,0.14609696,18256 -49084,CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1,0,0.09890225,21599 -49093,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2[N+](=O)[O-])c1,0,0.25310013,11072 -49095,Cc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1,0,0.6324945,1745 -49112,O=[N+]([O-])c1cccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1,0,0.7364537,861 -49133,C/C(=N\NC(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.38227335,6125 -49154,COc1cc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)ccc1O,0,0.21043573,13574 -49155,O=C(Cc1cccs1)N/N=C/c1ccco1,0,0.17144822,16349 -49166,O=C(CC1SC(=O)N(Cc2ccccc2)C1=O)Nc1nccs1,0,0.14829671,18094 -49168,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1,0,0.4181463,5189 -49173,CC1=NNC(=O)C1CCC(=O)N/N=C(/C)c1ccc([N+](=O)[O-])cc1,0,0.15613577,17492 -49204,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1,0,0.52910936,3085 -49216,C[C@@H]1C(=O)O[C@@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O,0,0.51025856,3381 -49257,Fc1ccc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)cc1,0,0.5727486,2487 -49258,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.43071884,4922 -49277,Cc1ccc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1,0,0.6852725,1248 -49334,C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.83092695,306 -49343,C/C(=N\NC(=O)Cc1cc(=O)[nH][nH]1)c1cccc([N+](=O)[O-])c1,0,0.11210116,20745 -49344,O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.13769154,18946 -49345,Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.70164967,1132 -49363,NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.0960489,21769 -49368,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C)c1C,0,0.15464246,17605 -49397,COCCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.23311557,12177 -49406,Cc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1,0,0.768275,634 -49408,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1,0,0.09962704,21560 -49438,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(OC)cccc1OC,0,0.31438833,8327 -49466,Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(C)c4ccccc34)SC2=S)cc1,0,0.7572045,716 -49501,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.25657856,10903 -49507,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1Cl,0,0.47145414,4097 -49520,O=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2,0,0.4156587,5258 -49522,CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.21622616,13256 -49542,Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0,0.4820885,3905 -49576,O=C(O)/C=C/C(=O)NC1CCS(=O)(=O)C1,0,0.17778102,15889 -49577,Cc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1[N+](=O)[O-],0,0.30391964,8713 -49578,CCN(CC)C(=O)NC(c1ccc(C)c(F)c1)C(Cl)(Cl)Cl,0,0.1579244,17330 -49584,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC,0,0.40242928,5574 -49617,CNC(=S)N/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12,0,0.79899085,464 -49646,CCN(CC)S(=O)(=O)c1cc(C)ccc1SC,0,0.19442117,14666 -49648,CCC(C)NC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.3550189,6958 -49650,Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1,0,0.2867562,9408 -49658,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1,0,0.51406425,3327 -49664,Cc1cccc(NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c3cccnc32)c1,0,0.41889012,5175 -49670,O=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1,0,0.50218195,3530 -49674,Cc1ccc2c(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc(=O)oc2c1,0,0.7350534,872 -49676,CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.32742745,7829 -49681,CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1,0,0.5599765,2633 -49689,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N,0,0.20570341,13875 -49690,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.37181634,6427 -49693,COc1ccc(CNC(=O)COC(=O)CC2CC3CCC2C3)cc1OC,0,0.10418026,21264 -49714,COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1OC,0,0.30935508,8501 -49718,CCC(C)(NC(=O)c1ccccc1)C(=O)O,0,0.19470614,14640 -49728,O=c1oc2ccccc2cc1-c1csc(Nc2nc3ccc(F)cc3s2)n1,0,0.9221556,47 -49729,NNc1nc2c(Cl)ccc(Cl)c2s1,0,0.7908307,501 -49752,COc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1,0,0.76283175,674 -49820,CN(C)C(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.2571614,10870 -49822,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccc([N+](=O)[O-])c1,0,0.30404437,8705 -49823,O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1,0,0.28655148,9413 -49849,Cc1cc2ncc(Cl)nc2cc1C,0,0.46001866,4304 -49885,CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.43013525,4936 -49900,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1,0,0.082127884,22478 -49903,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccccc1Cl,0,0.23173462,12274 -49924,O=C(CSc1ccccc1C(=O)O)NCc1ccc(Cl)cc1,0,0.10627601,21121 -49967,Cc1csc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)n1,0,0.17852484,15839 -49988,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.18374418,15464 -49993,Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.6876728,1228 -49997,CN1CCc2ccccc2CC1=O,0,0.20187292,14131 -50000,CCCc1c2ccccc2nc2ccccc12,0,0.6156497,1944 -50024,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.31945804,8123 -50037,COC(=O)Cn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.7026435,1122 -50064,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,0,0.31421158,8330 -50081,COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2OC)c1OC,0,0.81506824,382 -50096,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Br)=C/c2ccccc2)n(C)c1=O,0,0.39613646,5761 -50106,CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1,1,0.8838526,127 -50116,COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1,0,0.25327444,11061 -50132,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O,0,0.3699704,6477 -50139,CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13527389,19150 -50140,CC/C(=N\NC(=O)C(N)=O)c1ccccc1O,0,0.18733118,15182 -50142,CN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21,0,0.093567744,21887 -50155,Cc1c(Br)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.33255556,7670 -50156,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.249504,11288 -50166,CCCCn1c(=O)c(C=Nc2ccc(Cl)cc2)c(O)n(Cc2ccco2)c1=O,0,0.25537002,10957 -50176,O=C(Cc1cccs1)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.2968246,8993 -50208,Cc1nc2ccccc2nc1OCC(=O)NCC(F)(F)F,0,0.24183048,11705 -50227,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1,0,0.22622801,12630 -50239,Clc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12,1,0.80901307,412 -50246,CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1,0,0.49273667,3711 -50299,COc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C,0,0.6752577,1339 -50344,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(F)cc2)OC1=O,0,0.5847634,2327 -50347,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1,0,0.3115127,8429 -50383,NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc(Cl)cc1,0,0.20544647,13892 -50390,CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1Cl,0,0.15753222,17372 -50394,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1,0,0.36225212,6716 -50401,Cc1cc(C)c(NC(=O)COc2nncc3ccccc23)c(C)c1,0,0.41066873,5369 -50413,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1,0,0.39207348,5870 -50414,CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,1,0.8995408,85 -50434,Fc1ccc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)cc1Cl,0,0.38994414,5928 -50475,COc1ccc(NC(=O)c2cc(-c3ccccc3)oc2C)cc1,0,0.6677112,1407 -50479,S=C(NCC1CCCO1)Nc1ccccc1Cl,0,0.20909765,13669 -50483,COc1ccccc1CC(=O)NN1C(=O)c2ccccc2C1=O,0,0.19618763,14531 -50496,COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1OC,0,0.26031828,10692 -50506,O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1,0,0.28797132,9349 -50529,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(OC)c1OC,0,0.29858384,8930 -50541,NNC(=O)c1cccc(O)c1,0,0.12235046,20029 -50556,CCCCN(C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10868644,20957 -50571,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,0,0.5544078,2712 -50584,CCC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl,0,0.44784597,4568 -50587,COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1,0,0.590505,2257 -50602,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1O,0,0.47832164,3964 -50611,COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.3794338,6211 -50619,COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1,0,0.763945,670 -50635,CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1,0,0.22319825,12827 -50654,Cc1cccc(OCCC(=O)NCC(=O)Nc2cccc(C)c2C)c1,0,0.14620036,18248 -50675,Cc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.14375557,18458 -50686,O=C(CCN1CCCCC1)N/N=C/c1ccc(Br)cc1,0,0.30222496,8777 -50693,Nc1cccc(C(=O)OCC(=O)c2ccccc2)c1,0,0.23190731,12260 -50712,CC(C)CNC(=O)CC(=O)N/N=C/c1cccs1,0,0.16720997,16646 -50724,Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3)cc2)c(C)c1,0,0.8528881,230 -50734,CCc1ccc(NC(=O)C(CC)c2ccccc2)cc1,0,0.28040808,9709 -50777,COc1coc(C(O)CN)cc1=O,0,0.18689835,15210 -50789,O=[N+]([O-])c1ccc(NC(=S)N2CCOCC2)cc1,0,0.121203095,20120 -50791,Cc1cccc(/C(N)=N/OC(=O)COc2ccccc2Cl)c1,0,0.37973964,6205 -50799,C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.71795833,1011 -50820,COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Br)o1)CC2,0,0.47244704,4079 -50826,CCOC(=O)C1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1,0,0.091023125,22018 -50827,Cc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.22682345,12590 -50828,NC(=S)Cc1nc(-c2ccccc2)cs1,0,0.23714991,11957 -50830,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C,0,0.19047485,14965 -50841,COc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1,0,0.31391343,8342 -50847,COC(=O)Nc1nc(Sc2ncc(C(F)(F)F)cc2Cl)n[nH]1,0,0.20484033,13934 -50848,CSc1nccc(Oc2cccc(C#N)c2)n1,0,0.22272669,12852 -50864,O=C(NCCCN1CCOCC1)C(Cl)(Cl)Cl,0,0.22981803,12407 -50891,Cc1nnc(SCC(=O)N2CCc3ccccc3C2)n1-c1ccccc1,0,0.20100619,14203 -50896,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCc2ccccc21,0,0.16854957,16549 -50903,C/C(=N\NC(=O)CC(C)C)c1ccc(N2CCCCC2)cc1,0,0.278797,9784 -50912,COc1cc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.055047404,23330 -50915,Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(F)cc1,0,0.1641413,16850 -50919,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1,0,0.15409663,17656 -50950,CCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.25234315,11119 -50957,CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1,0,0.39566824,5779 -50975,CC(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1,0,0.16809693,16589 -50983,O=C(CSc1ccc(Cl)cc1)NC1CCCc2ccccc21,0,0.46287835,4244 -50989,Cc1ccc(NC(=S)N2CCOCC2)cc1,0,0.120555714,20162 -50993,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.44349498,4650 -50996,COc1cc(C(=O)Nc2ccc(C(C)=O)cc2)c(Br)c(OC)c1OC,0,0.55530524,2707 -51005,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCOCC1,0,0.33843058,7482 -51034,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1,0,0.68672633,1235 -51057,COc1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.23165153,12281 -51064,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1ccccc1F,0,0.20494778,13921 -51076,CCOc1cc(/C=N/O)ccc1OCc1ccc(F)cc1,0,0.58361477,2340 -51094,Cc1ccc(OCC(=O)N2CCOCC2)cc1C,0,0.06611902,23051 -51101,CC(C)OP(=O)(OC(C)C)C(O)c1ccc2c(c1)OCO2,0,0.1909411,14930 -51148,O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1,0,0.41189492,5339 -51175,COc1cccc(C(=O)OCCCN(C)C)c1,0,0.18973108,15011 -51185,N#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O,0,0.45113018,4482 -51188,CC(=O)N(CN1C(=O)CCC1=O)c1cccc(Cl)c1,0,0.13044882,19499 -51208,CC(C)CCNC(=O)CCSCCC(=O)NCCC(C)C,0,0.08449622,22347 -51221,CCn1c(=N)n(Cc2ccccc2F)c2ccccc21,0,0.509689,3390 -51228,O=c1ccccn1CCOc1ccccc1Cl,0,0.3070112,8599 -51244,O=C(NCc1ccco1)c1c(F)cccc1Cl,0,0.16717571,16647 -51250,COc1cccc(OC)c1C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.2822879,9607 -51286,CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,0,0.5108205,3369 -51308,CCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.577856,2423 -51323,O=c1c(Cl)c(Cl)cnn1Cc1ccccc1Cl,1,0.9145295,54 -51327,CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.121917784,20068 -51354,Cc1ccccc1OCCC(=O)Nc1ccc(Cl)cc1F,0,0.33965632,7422 -51358,CN(C)/C=N/c1sc2c(c1C#N)CCCCC2,0,0.3686306,6515 -51363,S=C(Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.31254393,8394 -51373,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.4272757,4998 -51490,COc1ccccc1NC(NC(=O)c1ccccn1)C(Cl)(Cl)Cl,0,0.321184,8053 -51503,CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.5075336,3432 -51526,CC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1,0,0.19377556,14717 -51549,COC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1,0,0.5999057,2130 -51567,CCN1CC2([N+](=O)[O-])CC=C(OC)C([N+](=O)[O-])(C1)C2,0,0.20069435,14221 -51569,CCN(CC)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1,0,0.08842336,22164 -51573,N#Cc1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.29076493,9218 -51583,S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.3073226,8587 -51588,COc1cccc(NC(=O)C(Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1,0,0.5898778,2263 -51607,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.50882715,3407 -51615,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1,0,0.36374295,6676 -51642,Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)s1,0,0.39588207,5769 -51671,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1,0,0.13221246,19360 -51685,COc1ccc(NC(=S)Nc2ccccc2)cn1,0,0.2568804,10885 -51703,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2cc(Cl)ccc2Cl)c1,0,0.4225191,5082 -51734,O=C(Cc1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.213775,13381 -51738,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.33709338,7527 -51748,Cc1cc(C)n(NC(=S)NC(=O)C(C)C)c(=O)c1C#N,0,0.25578696,10937 -51803,COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1,0,0.54265237,2880 -51820,CC(C)(C)NC(=O)c1cccc2c1OC(C)(C)C2,0,0.20103186,14199 -51839,O/N=C1\CCCc2ccc(Cl)cc21,0,0.39871114,5695 -51841,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1,1,0.6059875,2066 -51845,Cc1cccc(Sc2ccc([N+](=O)[O-])cn2)c1,0,0.4507015,4492 -51856,CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2,0,0.44441038,4636 -51859,CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,0,0.09346232,21892 -51869,CC(OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.1635131,16896 -51870,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.12170825,20091 -51887,CCN(CC)C(=O)CCSc1nnc(-c2ccncc2)o1,0,0.060367472,23201 -51889,CCNC(=S)Nc1cc(C)ccn1,0,0.19509237,14612 -51901,CCCc1nnc(-c2ccc(OC)cc2)o1,0,0.18086737,15681 -51902,CCOCc1c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)oc2ccccc12,0,0.276953,9874 -51919,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.3067493,8609 -51922,COc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1C,0,0.32901964,7772 -51931,N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)C(=O)Nc1ccccc1F,0,0.78745216,514 -51932,CCN(CC)c1ccc(/C=C2\CCC(/C=C(\C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1,0,0.82123965,351 -51939,COc1ccc(C2N(c3ccc(OC)cc3)C(=S)N3CCCN23)cc1,0,0.4856769,3849 -51949,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC(C)C,0,0.3411517,7370 -51959,Cc1cc[n+]2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)cc2c1,0,0.69960696,1150 -51966,Cc1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.13741107,18975 -52006,Cc1ccc(NC(=O)Cc2noc3ccccc23)c(C)c1,0,0.30165783,8800 -52008,O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1,0,0.26963416,10257 -52047,CCOC(=O)c1cn(Cc2ccc(Br)cc2)nn1,0,0.29905483,8910 -52049,OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.39568457,5777 -52053,O=[N+]([O-])c1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,0,0.3407754,7386 -52054,Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1,0,0.7327061,889 -52055,Cc1cc([N+](=O)[O-])cc2c1NCC1CC=CC21,0,0.3542535,6992 -52063,CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1,0,0.72051615,991 -52091,COc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1,0,0.7108956,1053 -52093,Nc1nc(Cl)nc2ccc(Br)cc12,0,0.5704511,2505 -52141,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,0,0.16231322,16984 -52144,CCN(CC)c1ccc(N=Cc2ccc([N+](=O)[O-])o2)cc1,1,0.84320533,260 -52155,COc1cc(NC(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1,0,0.39628813,5755 -52188,CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1,0,0.2758763,9920 -52192,COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC,0,0.6900979,1213 -52224,COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)cc2)n(C)c1=S,0,0.5277602,3105 -52226,CCN(CC)c1ccc(NC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1OC,0,0.47732657,3990 -52283,Cn1nc(N)c2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc21,0,0.7742685,591 -52288,Cc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,0,0.09388999,21868 -52295,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1F,0,0.52173567,3197 -52298,COC(=O)c1ncccc1SC,0,0.15992938,17174 -52315,Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])n2)cc1,1,0.40221557,5582 -52319,CC(C)(C)c1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1,0,0.17069016,16403 -52332,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(Cl)cc3)c(=O)n12,0,0.2566957,10892 -52344,CCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.41039425,5383 -52353,Cc1ccc(/C=N/NC(=O)C(C)Oc2ccccc2[N+](=O)[O-])s1,0,0.48598194,3833 -52354,C/C=C/c1ccc(OC(C)=O)c(OC)c1,0,0.4824678,3898 -52362,Cc1cc(O)cc(O[C@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)c1,0,0.4966931,3637 -52374,O=C1C=CCC(/C=C/c2ccccc2)O1,1,0.7652141,656 -52392,CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3,0,0.63137573,1760 -52404,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3,0,0.73945004,841 -52444,CCOC(=O)N/N=C/c1cccc(Cl)c1Cl,0,0.34706533,7206 -52447,COc1cc(C(=O)NCc2ccc(C)cc2)ccc1OC(F)F,0,0.23837115,11883 -52465,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1,0,0.21604635,13271 -52473,O=C(COc1ccccc1)OCc1csc(Nc2ccccc2)n1,0,0.37380528,6366 -52475,COc1ccc(NC(=O)Cc2c(F)cccc2Cl)c(OC)c1,0,0.35646197,6910 -52476,Cc1nc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nc(C)c1C,0,0.3232271,7968 -52480,Cc1cccc(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.603869,2088 -52495,CCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1,0,0.6177305,1913 -52497,NC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.19739348,14453 -52500,COc1ccc(Cl)cc1-c1nc(SCC(=O)NCCN2C(=O)CSC2=O)n[nH]1,0,0.101273775,21453 -52506,Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1,0,0.32605964,7870 -52522,CSCc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1,0,0.34209904,7340 -52538,CCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O,0,0.30471253,8680 -52539,CC(=O)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.11146462,20785 -52548,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.15907918,17238 -52559,CCNC(=O)CON=C1c2ccccc2-c2ccccc21,0,0.39408767,5819 -52576,O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1,0,0.81689477,375 -52596,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC(F)F)cc2)cc1,0,0.35504317,6956 -52623,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.35145453,7076 -52631,CCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.31338975,8362 -52633,N=C(N)SCc1cn2ccccc2n1,0,0.21826749,13114 -52644,Cc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1,0,0.18916911,15053 -52673,O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccccc1F,0,0.29416987,9103 -52696,Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1,0,0.51886743,3244 -52710,CCOC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.1887695,15076 -52735,CCc1nc(C#N)c(N2CCOCC2)o1,0,0.110212415,20871 -52743,COc1ccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)cc1,0,0.13389342,19232 -52751,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.119018234,20264 -52760,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C,0,0.14441147,18398 -52786,COc1ccc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)c(OC)c1OC,0,0.57444644,2461 -52802,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1,0,0.08400268,22375 -52844,COc1cccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1,0,0.34038922,7398 -52907,COc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.13943028,18807 -52916,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.23415099,12112 -52944,CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.38330388,6101 -52966,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,0,0.27240404,10095 -53014,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cccc([N+](=O)[O-])c1,0,0.5138856,3330 -53015,COc1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,1,0.56003714,2632 -53023,O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc2c(c1)OCO2,0,0.207277,13774 -53027,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.2831878,9564 -53040,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1,0,0.35907426,6817 -53055,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.14823836,18097 -53056,Cc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.546577,2810 -53075,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1F,0,0.15533724,17546 -53095,COc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1,0,0.43716994,4782 -53101,CCOc1ccc(CN(C)CC(=O)NNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.2586573,10795 -53158,Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(F)cc3F)c2c1C,0,0.82047343,355 -53166,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.41426992,5289 -53181,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1,1,0.90903956,71 -53182,CCN(CC)c1ccc(/C=N/Nc2cccc(C)c2)c(O)c1,0,0.9019355,83 -53190,COc1ccc(-n2cnnc2SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.21889167,13071 -53207,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1,0,0.14068599,18716 -53214,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.28833795,9329 -53227,CC1CCCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1,0,0.18245536,15559 -53252,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc(OC)c1OC,0,0.8076508,420 -53254,O=C(Nc1nc2ccccc2s1)c1ccc(OCC2CCCO2)cc1,0,0.41254145,5324 -53255,O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1,0,0.35422367,6995 -53276,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCC1=CCCCC1,0,0.1780777,15862 -53279,Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-],0,0.11709658,20412 -53287,C=CCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccc(C(=O)OC)cc1,1,0.49982637,3572 -53297,CCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1729222,16232 -53299,CC1CC(C)CN(CC(=O)c2ccc(OC(F)F)cc2)C1,0,0.39068085,5905 -53321,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.30350807,8731 -53330,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C(CC)c1ccccc1,0,0.5097171,3388 -53331,COC(=O)c1ccccc1NC(=O)CNc1cc(OC)c(OC)cc1C,0,0.22194514,12896 -53364,CCOC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1OC(F)F,0,0.27962255,9739 -53408,COc1ccc(-c2csc(NC(=O)COC(=O)c3ccco3)n2)cc1,0,0.26958397,10263 -53451,CCOc1ccccc1N(C(=O)Nc1ccc(Cl)cc1)C1=NC(C)CS1,0,0.58026636,2381 -53463,Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1,0,0.5299348,3061 -53469,CCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-],0,0.113771036,20634 -53496,CCOC(=O)Cc1csc(SCC(=O)NC2CCCC(C)C2C)n1,0,0.08520796,22312 -53501,O=C(COC(=O)c1cccc(Br)c1)NCCc1ccccc1,0,0.11712996,20410 -53531,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.50935614,3396 -53536,COc1cc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC,0,0.20010217,14272 -53568,O=C(COC(=O)CNC(=O)c1cccc(F)c1)NCCC1=CCCCC1,0,0.065464,23063 -53573,CN(C)C(CNC(=O)c1cccc(OC(F)F)c1)c1ccco1,0,0.20070393,14220 -53574,CCOP(=O)(OCC)C(NC(=O)Nc1ccccc1)c1ccccc1,0,0.24699058,11412 -53590,CCc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.14035328,18742 -53597,O=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1,0,0.26940027,10266 -53607,CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21,1,0.7739152,593 -53626,Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2C)c1,0,0.19806121,14408 -53630,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1)c1ccccc1,0,0.34218177,7338 -53642,CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1cccc(C)c1,0,0.24668117,11435 -53652,O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.45353255,4422 -53662,CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1,0,0.49107137,3741 -53666,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(F)cc1Cl,0,0.48854974,3788 -53668,CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O,0,0.20729695,13773 -53670,O=C1CN(C(=O)CSc2nnc3ccccn23)c2ccccc2N1,0,0.14065918,18718 -53671,O=C(CSc1nc(-c2ccccc2)cs1)Nc1cccc([N+](=O)[O-])c1,0,0.37722355,6272 -53677,COc1ccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)cc1Cl,0,0.38656375,6021 -53690,Cc1ccc(NC(N)=S)cc1C,0,0.26322067,10558 -53732,CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1,0,0.46406192,4219 -53745,CCNC(=O)COc1ccc(C=O)cc1OC,0,0.21672025,13217 -53746,COc1cccc(NC(=O)COc2nc3ccccc3nc2C)c1,0,0.5285624,3094 -53749,CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.458738,4324 -53786,COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1OC,0,0.58545333,2318 -53802,CCNC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.79305226,491 -53809,CC(=O)N1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,0,0.14427856,18409 -53814,Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.32758057,7822 -53826,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12,0,0.45508108,4394 -53857,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c2ccccc2N1,0,0.16549253,16763 -53863,O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F,0,0.14513797,18329 -53866,CCC(C)/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.4729021,4067 -53874,Cc1ccccc1NC(=S)N(C)CCc1ccccn1,0,0.15384834,17672 -53920,COc1ccc(OC)c(NC(=O)c2cccnc2Sc2cc(C)ccc2C)c1,0,0.6905788,1208 -53921,COC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.17112552,16374 -53926,CSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1ccc(C)cc1,0,0.15620191,17485 -53938,COc1ccc(CC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.2927522,9152 -53950,CC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.37419662,6357 -53957,O=C(CSc1nncs1)Nc1ccc(Cl)cn1,0,0.23680273,11971 -53965,CCC(C)NC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.12193749,20065 -53970,COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.5062261,3452 -53985,COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC,0,0.72070414,987 -54073,COc1ccc(CNC(=O)C(C)OC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1,0,0.12560613,19836 -54137,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)s1,0,0.12986517,19531 -54142,CC(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br,1,0.22236128,12875 -54157,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c(=O)c2ccc(C)nc21,1,0.21795256,13131 -54162,CCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1,0,0.069464184,22947 -54169,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C,0,0.18111326,15665 -54187,CCNC(=S)Nc1ccc2cn[nH]c2c1,0,0.16066395,17114 -54197,C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C,0,0.43771434,4770 -54215,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.13940121,18810 -54231,Cc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1,0,0.11036783,20859 -54243,CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.15333965,17717 -54256,COc1cc(C(=O)NCc2ccc(F)cc2)cc(Cl)c1OC,0,0.34280822,7324 -54278,CC(C)(C)Cc1cc(N)on1,0,0.24497834,11542 -54279,COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1,0,0.5367767,2957 -54282,CC(C)NC(=S)Nc1ccc2cn[nH]c2c1,0,0.24069686,11769 -54327,CC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,1,0.4615185,4277 -54359,NC(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1,0,0.2811416,9668 -54366,CC1CC(C)CN(C(=S)NC2CCCCC2)C1,0,0.19774956,14432 -54381,COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C,0,0.20077066,14217 -54383,N#Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1,0,0.37714788,6278 -54390,O=C1OCCC1Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1,0,0.2532041,11065 -54423,O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1Cl,0,0.5930067,2224 -54448,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC,0,0.08095817,22527 -54462,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1,0,0.29888442,8915 -54463,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cccc2C)cc1,1,0.84673136,251 -54476,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1,0,0.57387686,2473 -54480,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.17930381,15789 -54490,CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(C(=O)OCC)c1C,0,0.20210618,14109 -54491,O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccccc1,0,0.5908263,2255 -54499,Cc1cccc(C)c1OP(N)(=O)OCC(F)(F)F,0,0.2775266,9847 -54511,Cc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.6788542,1298 -54536,CC(=O)NCCNC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.09099022,22022 -54558,CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C,0,0.39006135,5925 -54566,CCNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.19818844,14397 -54570,O=C(CSc1cnc2ccccc2n1)c1ccc(F)cc1,0,0.36851826,6518 -54589,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(C)C)cc3)ccc12,0,0.14933264,18017 -54592,CCc1nc2ccccc2c(C(=O)Oc2ccc(C(=O)OC)cc2)c1C,0,0.70230377,1127 -54636,CCCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07636731,22705 -54644,COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1OC,0,0.21636973,13244 -54648,Cc1cccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)c1,0,0.49118432,3739 -54686,O=C(N/N=C/c1ccccc1)NC1CCCCC1,0,0.27826422,9818 -54694,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl,0,0.27342182,10041 -54703,CNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC)cc3)CCCCC2)cc1,0,0.5714538,2498 -54716,Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.5185543,3251 -54719,Cc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1,0,0.19236864,14826 -54723,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.19620724,14530 -54818,CC(C)NC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.15825707,17300 -54828,COCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(Cl)ccc2c1=O,0,0.43045658,4927 -54879,Cc1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1C,0,0.17136948,16356 -54890,CCc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1,0,0.17568827,16023 -54898,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1,0,0.5224659,3189 -54900,Cc1cccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)c1C,0,0.17382272,16165 -54915,O=C(O)c1cccnc1Sc1ccccc1,0,0.12867495,19610 -54920,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCNC(=O)C2)ccc1Cl,0,0.08465973,22339 -54925,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.17322639,16205 -54927,CC(C)n1c(O)c(N=Nc2ccccn2)c2ccccc21,0,0.5970954,2163 -54941,Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C(C)C)cc1,0,0.24227855,11674 -54963,COc1ccccc1CNC(=O)C1(c2ccc(Cl)cc2)CC1,0,0.30874166,8524 -54964,Cc1ccc(NC(=O)CSc2nccn2C)cc1S(=O)(=O)N1CCOCC1,0,0.10104663,21466 -54979,Cc1ccsc1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.088868506,22140 -55014,COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.2218746,12903 -55019,CCOc1ccc(NC(=O)c2ccccn2)cc1,0,0.3802401,6194 -55024,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.20235462,14096 -55026,Cc1cc(Cl)nc(N)n1,0,0.17389837,16155 -55061,O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCCCC1,0,0.45482063,4403 -55062,COc1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1,0,0.37899572,6223 -55073,COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1C,0,0.58928645,2270 -55084,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)ccc1C,0,0.49940324,3580 -55089,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.1963368,14519 -55099,COc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1,0,0.7083861,1074 -55123,COc1cccc(/C=C/C(=O)Nc2ccc(OC)nc2)c1,0,0.6304812,1772 -55124,CCC(CC)c1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.37252966,6401 -55143,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F,0,0.057227097,23278 -55179,CC(NC(=O)CSc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.29701135,8987 -55192,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)s1,0,0.59640473,2173 -55206,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccccc1F,0,0.22531587,12678 -55221,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(N)=O)cc1OC,0,0.18037218,15720 -55264,COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.23124419,12310 -55284,Cc1cc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)n1-c1ccccc1,0,0.5838661,2336 -55294,COC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1,0,0.8331966,298 -55305,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.46727055,4164 -55317,CSc1nn(-c2ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc2)c(=S)s1,0,0.19241299,14822 -55332,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCCC1,0,0.6538812,1535 -55341,COc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.093667515,21883 -55347,O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(Cl)c1,0,0.4115727,5348 -55373,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.4738696,4048 -55378,CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1,0,0.17404875,16141 -55379,CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2,0,0.1862574,15266 -55394,O=C(O)CCCC(=O)NNc1ncnc2ccccc12,0,0.111151226,20810 -55409,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1C,0,0.23064862,12355 -55414,Cc1cc(C)cc(OCC(=O)OCC(=O)NCCC2=CCCCC2)c1,0,0.060501013,23196 -55431,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.32150763,8043 -55447,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1,0,0.5749041,2452 -55455,N#Cc1ccc(/C=N/NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.15509894,17569 -55478,CCN(CC)CCN1Cc2ccccc2C1=N,0,0.25430924,11007 -55490,Cc1cccc(Nc2nc3ccccc3s2)c1C,0,0.7400553,837 -55493,C=CCNC(=S)Nc1ccc(Br)cc1F,0,0.19210318,14856 -55504,COc1cccc(/C(C)=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.7270973,922 -55509,CCOC(=S)SCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,1,0.4430224,4661 -55512,N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)cc1,0,0.5955376,2190 -55515,COC(=O)CCc1sc(NC2CCCCC2)nc1-c1ccc(OC)cc1,0,0.5244105,3151 -55545,Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1,0,0.35558432,6936 -55548,COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccs3)ccc2C)cc1,1,0.36446804,6638 -55578,COc1ccc(C(N)=S)c(OC)c1,0,0.20633446,13836 -55603,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.16057296,17121 -55605,O=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1,0,0.122067094,20048 -55607,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1,0,0.27327323,10057 -55626,CCCCN(C)c1cnn(CC(=O)OC)c(=O)c1Cl,0,0.37973017,6206 -55655,COc1ccc(/C=N/OCC(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1,0,0.36432296,6654 -55683,Cc1ccccc1S(=O)(=O)NC1=NCCCCC1,0,0.15968138,17188 -55695,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1,0,0.13966516,18791 -55708,Cc1ccc(-n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc3ccccc3c2=O)cc1,0,0.49121746,3738 -55737,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.35560286,6933 -55740,Cc1cc(C)cc(NC(=O)C(Nc2ccccc2)c2ccccc2)c1,0,0.5253525,3134 -55741,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.20415889,13977 -55749,COc1ccc(/C=C/C(=O)Nc2ccc(OC)nc2)cc1,0,0.67491233,1340 -55760,CCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.102489345,21377 -55784,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1,0,0.14499955,18343 -55785,Cc1ccc(NC(=O)c2sccc2C)cc1S(=O)(=O)N(C)C,0,0.22050427,12990 -55804,CC(NC(=S)Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1,0,0.27798253,9832 -55806,COc1ccc(OC)c(NC(=O)COC(=O)CSc2ccc(Cl)cc2)c1,0,0.18563737,15317 -55820,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.09538092,21796 -55827,CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc(Cl)cn1,0,0.6476476,1594 -55831,COc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.5156501,3293 -55832,CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)cc1,0,0.25983387,10720 -55841,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.07723469,22681 -55842,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.09899868,21593 -55897,COc1ccc(/C=N/OCC(=O)N(Cc2ccc(OC)cc2)c2ccccc2C(=O)O)cc1,0,0.5142424,3323 -55908,Cc1ccc(F)cc1NC(=S)NCCc1ccccc1,0,0.3223556,8005 -55915,CCOc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,0,0.64375925,1636 -55921,COc1cc(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc(OC)c1OC,0,0.7645493,662 -55931,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.23823622,11892 -55933,Cc1cccc(S(=O)(=O)NNC(=O)c2sc(C)nc2C)c1,0,0.15645938,17465 -55936,CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1,0,0.4953667,3663 -55959,COc1ccc(NC(=O)c2cccc(C#N)c2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.46037117,4297 -55960,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Cl)cc1,0,0.35553184,6938 -55969,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12,0,0.24495551,11544 -55976,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2c1,0,0.29922557,8904 -55996,Cc1cc(C)c(NC(=O)C(C)OC(=O)c2cc(Br)c(Br)s2)c(C)c1,0,0.6444366,1626 -56000,Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12,0,0.1063752,21109 -56006,CC(C)c1ccccc1NC(=S)NCc1ccccc1F,0,0.3821741,6127 -56012,CC(C)C(C)NC(=O)COc1ccc([N+](=O)[O-])cc1Cl,0,0.3700125,6474 -56019,CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,0,0.1389404,18849 -56033,Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1[N+](=O)[O-],0,0.24349287,11612 -56040,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl,0,0.52500695,3140 -56047,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1-c1cccc(F)c1,0,0.4013364,5609 -56072,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1C(F)(F)F)CCCC3,0,0.54521495,2841 -56073,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.39170486,5877 -56087,CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1,0,0.33452618,7616 -56104,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl,0,0.6563082,1509 -56110,Cc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.24686259,11421 -56138,COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC,0,0.13371524,19244 -56158,CN=c1scc(-c2cccs2)n1/N=C/c1ccccc1O,1,0.58785516,2285 -56162,Cc1ccc(O)c(C(=O)c2cc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3)c2)c1,0,0.4230835,5069 -56171,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.10655048,21100 -56201,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.18321781,15504 -56202,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.19291486,14795 -56206,COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.16869657,16536 -56238,CCOC(=O)N1CCC(=NNC(=O)c2ccc(O)cc2)CC1,0,0.13612601,19074 -56243,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCC1,0,0.1278211,19683 -56245,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.16172928,17044 -56254,CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2C1=O,0,0.12944391,19561 -56262,COC(=O)c1sc2nc(CN3CCN(c4ccc(OC)cc4)CC3)[nH]c(=O)c2c1C,0,0.4838261,3882 -56275,O=C(c1cnn(C(=O)c2ccccc2)c1)c1ccccc1O,0,0.24112405,11748 -56279,Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)c1,0,0.3350319,7597 -56282,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2cccs2)c1,0,0.4476126,4577 -56283,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19325562,14764 -56290,COc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1O,1,0.9026389,81 -56296,COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1,0,0.33191898,7688 -56311,O=C(c1cnn(C(=O)COc2ccc(Cl)cc2)c1)c1ccccc1O,0,0.32493883,7918 -56325,Nc1[nH]c(N=NC(=O)c2ccccc2)c2ccccc12,0,0.49282646,3709 -56337,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1Cl,0,0.33895737,7456 -56354,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.10480679,21211 -56363,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.15435685,17627 -56387,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(SC)c2)c1OC,0,0.19235788,14828 -56408,COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-],0,0.35656178,6904 -56415,CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C,0,0.46925154,4134 -56420,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.22696637,12576 -56449,COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.5175293,3270 -56454,CC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.26961383,10260 -56456,COc1ccccc1/C=C/C=N/NC(=O)Cc1cccn1C,0,0.2579727,10824 -56459,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncs2)c1,0,0.35933,6809 -56470,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2C)c1,0,0.29637465,9016 -56476,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1C,0,0.33897695,7455 -56478,Cn1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.29194996,9180 -56483,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)sc2c1,0,0.5109715,3366 -56523,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccco1,0,0.2291068,12461 -56527,CCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.3256016,7884 -56556,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1,0,0.354543,6974 -56568,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.19653715,14502 -56582,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.7252422,941 -56603,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.111027874,20818 -56617,COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-],0,0.16187814,17025 -56620,COC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.6120902,1988 -56639,O=C(c1cc(C(=O)NCCc2ccccc2)c(=O)n(CCc2ccccc2)c1)c1cc(Cl)ccc1O,0,0.628358,1791 -56663,O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccccc1,0,0.40258017,5573 -56677,CCOC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1,0,0.4400987,4716 -56682,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1c(F)cccc1F,0,0.13710628,18997 -56683,Nc1ccccc1S(=O)(=O)NC1=NCCCCC1,0,0.17290013,16235 -56704,Cc1cc(C)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.16512193,16781 -56708,O=C(COC(=O)Cn1nnc2ccccc21)Nc1ccccc1Br,0,0.082664885,22450 -56718,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1,0,0.09647754,21745 -56742,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.25283265,11081 -56781,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.23663253,11982 -56793,COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1,0,0.5843759,2330 -56797,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1,0,0.30041012,8850 -56804,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1,0,0.3993775,5675 -56811,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1,0,0.29205397,9174 -56822,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccc(C)cc2s1,0,0.50781995,3427 -56837,CS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1,0,0.35290098,7040 -56844,O=C(O)[C@@H]1CCCN1C(=O)c1ccco1,0,0.14191663,18618 -56847,CCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.08538248,22304 -56854,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1OC,0,0.27817938,9822 -56855,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1,0,0.59792477,2149 -56879,CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,0,0.2321512,12247 -56897,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCOCC3)CC2)c1C,0,0.41544783,5264 -56906,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2c(C)cccc2s1,0,0.5349178,2980 -56979,Cc1ccc(NC(=O)CSCC(=O)NC2CCCCC2)cc1,0,0.106710315,21087 -56984,O=C(c1cc2ccccc2[nH]1)N1CCOCC1,0,0.10442166,21241 -56989,Cc1cn(S(=O)(=O)c2cc(Br)ccc2Br)cn1,0,0.18168417,15628 -57027,COCCN1C(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C1Nc1ccc(C)c(F)c1,0,0.2858454,9449 -57039,COc1ccc(OC)c(CNC(=O)CCCc2cn(C)c3ccccc23)c1,0,0.39614627,5760 -57042,O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.21640243,13243 -57102,O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccccc1,0,0.2026814,14080 -57115,CCN(CC)c1ncnnc1-c1ccccc1,0,0.2896082,9278 -57117,Cc1cccc(C(=O)N(NC(=O)Oc2ccccc2)C(C)(C)C)c1,0,0.28828847,9335 -57123,CC(=O)N(C)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.26687866,10388 -57125,COC(=O)N/N=C/c1c(C)cc(C)cc1C,0,0.49038327,3757 -57152,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.6702521,1377 -57154,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2cccc(Cl)c2)c1=O,0,0.49938962,3582 -57156,COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1,0,0.6963094,1174 -57157,Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCC2CCCO2)cc1,0,0.6942422,1185 -57184,CC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.40971163,5399 -57193,COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1,1,0.9097473,66 -57196,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.23421235,12111 -57212,Cc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1,0,0.8163582,379 -57216,Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(Cl)cc3)[nH]2)cc1,0,0.6942422,1186 -57225,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccc(F)cc2)c1=O,0,0.44368628,4646 -57233,COc1cc(C2N(C)CCC3(OCCO3)C2(C)C)cc(OC)c1OC,0,0.22269896,12855 -57234,CCc1c(C)sc(NC(=O)c2cccs2)c1C#N,0,0.5402087,2914 -57265,COC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.249898,11260 -57273,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.32828125,7794 -57275,CCC(C)NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.10658868,21099 -57282,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cc([N+](=O)[O-])cn2)n1,0,0.10729099,21060 -57292,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1OC,0,0.17869437,15823 -57325,CCCCCCNS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.42164627,5105 -57362,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,0,0.34965983,7124 -57381,Cc1cccc(OC(C)C(=O)N2CCCc3ccccc32)c1,0,0.31906345,8143 -57386,CCc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.62378377,1848 -57388,CCSc1ncc(C)cc1[N+](=O)[O-],0,0.26886883,10298 -57393,CC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O,0,0.19476491,14634 -57396,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)sc(C)c12,0,0.28335887,9557 -57399,COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCOCC2)cc1,0,0.53875464,2936 -57415,CN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)(C(=O)O)C2,0,0.18755837,15156 -57436,CCOc1cc(/C=N/NC(=O)c2ccncc2)cc(Cl)c1OS(C)(=O)=O,0,0.33982927,7417 -57468,Cc1nn(C)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1Cl,0,0.6478996,1590 -57475,CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Br)cc2)cc1,0,0.8077049,419 -57501,NC(=O)Nc1cccc2ccccc12,0,0.18603687,15282 -57509,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.58200526,2360 -57514,CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2,0,0.3410223,7374 -57517,COc1cccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)c1,0,0.4032945,5550 -57518,C=CCOc1ccc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC,0,0.45558015,4383 -57537,CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1OCC(=O)O,0,0.5925114,2233 -57553,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1,1,0.7448206,805 -57574,Cc1nc(NC(C)(C)CO)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.34921563,7133 -57658,CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1,0,0.2225952,12863 -57669,Cc1cccc(-n2c(-c3ccoc3C)n[nH]c2=S)c1,0,0.39866322,5698 -57680,CN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.45865214,4326 -57719,CCn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.099691905,21555 -57730,Nc1nc(-c2ccccc2)[nH]c(=O)c1N,0,0.3378505,7500 -57737,Cc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)o1,0,0.61606985,1935 -57745,COc1ccc(Nc2ccnc(Nc3ccc(OC)cc3)n2)cc1,1,0.5763317,2439 -57758,CCOC(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.22779986,12523 -57767,Cc1cc(O)c(-c2ccno2)cc1Cl,0,0.36782396,6533 -57779,O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.18546341,15334 -57788,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1Cl,0,0.62381446,1846 -57789,CC(C)NC(=O)c1nn(C)c2ccccc12,0,0.18958122,15023 -57804,COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC,0,0.38816258,5976 -57824,N#Cc1cccnc1Nc1cccc(Cl)c1,0,0.37495187,6341 -57826,COc1cc([N+](=O)[O-])c2ncsc2c1,0,0.37046316,6463 -57827,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,0,0.38622174,6027 -57859,CCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.32283676,7980 -57863,O=C(NNc1ccccn1)c1ccc(Cl)nc1,0,0.19414942,14695 -57873,COc1ccnc(CSC(N)=Nc2ccccc2C(F)(F)F)c1,0,0.26099157,10664 -57885,CC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C,1,0.8387533,277 -57893,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)cc1,0,0.42102984,5125 -57908,O=C(NN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(O)cc1,0,0.19519621,14606 -57934,CN(C(=O)c1nn(C)cc1Cl)C12CC3CC(CC(C3)C1)C2,0,0.33365104,7638 -57938,CCCC/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.24560542,11509 -57942,CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCC(C)C)c(OC)c1,0,0.19773673,14435 -57958,CC1CN(C(=O)C2(C)CC2(Cl)Cl)CC(C)O1,0,0.16220087,17000 -57959,N#Cc1cc2c(nc1Cl)CCCC2,0,0.49550146,3656 -57973,CCNC(=S)NNC(=O)c1ccccn1,0,0.15546706,17539 -57987,CN(C)C=Nc1c(C(=O)c2ccccc2)sc2nccc(N(C)C)c12,0,0.77161384,613 -58008,Cn1c(SCC#N)nnc1-c1cccnc1,0,0.1597592,17186 -58011,CCN(CC)CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,1,0.5310503,3041 -58016,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1,0,0.42860603,4968 -58021,Nc1ccc2c(c1)CC(=O)c1ccccc1S2,0,0.6348678,1725 -58025,O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1ccccc1F,0,0.5561687,2693 -58042,O=[N+]([O-])c1ccc(N=NN(CCO)CCO)cc1,0,0.23752035,11942 -58048,CCNC(=O)CC1SC(=Nc2ccc(C)cc2)NC1=O,0,0.1690441,16508 -58060,CC(C)Cn1c(-c2ccc(Br)o2)n[nH]c1=S,0,0.23612146,12018 -58064,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1cccc(Cl)c1,0,0.15455252,17613 -58082,Cc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.49455777,3678 -58121,Cc1ccc(-c2nnc(N)o2)cc1,0,0.18584608,15299 -58126,OCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1,0,0.71600413,1025 -58189,COc1cccc(CNc2nc(SC)ncc2CO)c1,0,0.3538799,7006 -58275,COC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2)nc1C,0,0.32939214,7761 -58276,COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccco1,0,0.5564214,2687 -58278,CCCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.3192897,8134 -58296,CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccnc1,0,0.3549321,6963 -58319,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Br)s2)cc1,0,0.32196724,8020 -58327,CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.65541697,1519 -58345,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.23485334,12076 -58373,CC(C)CC(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.5048185,3480 -58378,CC/C(=N\NC(=O)c1ccccc1Cl)c1ccc(Br)s1,0,0.5133944,3339 -58384,O=[N+]([O-])c1cccc(CNc2ccc3c(c2)CCC3)c1,0,0.50257576,3525 -58405,CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.12352203,19958 -58416,CC(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,0,0.6334252,1738 -58430,CC(=O)Nc1ccc(-c2cn3cc(C)ccc3n2)cc1,0,0.40566486,5494 -58438,COc1ccc2c(OC)cc(=O)n(C)c2c1,0,0.26734242,10367 -58444,CCOC(=O)Oc1ccc(C(=O)OCCCN(C)C)cc1OC,0,0.20361929,14015 -58458,CCn1cc(/C=N\NC(=O)c2c[nH]c3ccccc23)c(C)n1,0,0.3421395,7339 -58462,Cn1ncc(Br)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11779789,20364 -58464,CCCCC(=Nc1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.53559583,2972 -58481,CCC(C)(C)NC(=O)c1ccc(Br)o1,0,0.14801022,18113 -58521,COc1ccc2nc(C)c(C(=O)NN)cc2c1,0,0.31518826,8298 -58582,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1,0,0.586466,2300 -58594,Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1C,0,0.1274506,19713 -58595,Cc1c(C(=O)NNC(=S)Nc2cccc(Cl)c2)nnn1-c1ccccc1,0,0.358623,6833 -58617,CCCCNC(=O)Nc1ccccc1Br,0,0.15170544,17847 -58627,O=C(c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.23183843,12264 -58644,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,0,0.23375347,12136 -58664,Cc1ccccc1Cc1n[nH]c(=S)n1N,0,0.20935218,13653 -58681,CC(=O)Nc1c(C)cc(S(C)(=O)=O)cc1C,0,0.15337385,17715 -58698,COc1ccc(/C=N/NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1,0,0.6168983,1922 -58700,COC(=O)Cc1ccc(NC(=S)NCCC(C)C)cc1,0,0.24558647,11510 -58711,CCc1ccc(C(=O)NN(C(=O)c2ccc(CC)cc2)C(C)(C)C)cc1,0,0.46297792,4241 -58765,Cc1cc(C(C)(C)C)cc(C)c1N,0,0.62376076,1849 -58806,Cc1ccccc1C(=O)O/N=C(\N)c1ccncc1,0,0.21013151,13597 -58812,Cc1ccc(NC(=O)CSCC#N)cc1Cl,0,0.2864516,9417 -58818,CCOC(=S)SCc1cn2ccc(C)cc2n1,1,0.1887894,15075 -58821,Clc1cccc(OCCCN2CCCC2)c1Cl,0,0.34956092,7125 -58830,C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O,0,0.27723417,9860 -58843,CCC(C(=O)Nc1cc(Cl)ccc1OC)c1ccccc1,0,0.39272398,5854 -58846,OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2,0,0.4173485,5211 -58867,CCCCc1c(O)nc2sccn2c1=O,0,0.2168537,13205 -58870,CS/C(=N\N(C)C(N)=O)c1ccccc1,0,0.14274457,18541 -58877,CCOC(=O)C=Nc1c(N)n(C)c(=O)n(C)c1=O,0,0.29718584,8980 -58889,Cc1cc(NC(=O)c2c(Br)c(C)nn2C)no1,0,0.18719928,15189 -58897,Cc1ccc2occ(-c3nn[nH]n3)c(=O)c2c1,0,0.20968664,13623 -58905,CCCCNC(=O)NC1CCCC1,0,0.15119857,17889 -58925,Cc1ccc2onc(CC(=O)O)c2c1,0,0.14429484,18407 -58944,CCOC(CNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)OCC,0,0.15616763,17488 -58946,CSc1cccc(NC(C)=O)c1,0,0.14236109,18574 -58952,O=C(O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1,0,0.5819534,2361 -58962,Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1,0,0.30157518,8806 -58964,CCOc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.28980675,9267 -58978,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.18719757,15190 -58980,CCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(OC)cc2OC)c1,0,0.3651889,6616 -59000,CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,0,0.35473529,6971 -59008,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.3673011,6552 -59042,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2)c1,0,0.26086897,10670 -59048,COc1cccc(N=Nc2c(N)[nH][nH]c2=O)c1,0,0.3357385,7567 -59055,Cc1ccn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,0,0.12309761,19976 -59062,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,0,0.4625037,4253 -59071,CONc1nc2nonc2nc1NOC,0,0.25877082,10788 -59077,CC(Oc1ccccc1Cl)C(=O)N1CCOCC1,0,0.113291055,20666 -59086,COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.19764368,14440 -59096,Cc1ccsc1C(=O)c1sccc1C,0,0.32550177,7892 -59097,Cn1c(=O)c(Oc2ccc(F)cc2)c(O)c2ccccc21,0,0.624504,1835 -59101,CCOC(=O)C(=Cc1cc(=O)c(OC)co1)C(=O)OCC,1,0.5162016,3287 -59125,CCn1ncc(/C=N\NC(=O)COc2ccccc2)c1C,0,0.19432735,14672 -59162,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)CC(=O)O,0,0.24516448,11536 -59205,CC(C)CC(C)NCc1ccc(C(F)(F)F)cc1,0,0.36554277,6600 -59212,N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1,0,0.45901227,4321 -59256,CSc1nc2ccc(S(N)(=O)=O)cc2s1,0,0.31625634,8261 -59273,CC(C)COP(=O)(CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)OCC(C)C,0,0.09976264,21549 -59279,O=C(c1ccccc1)N1CC(O)N(c2ccc(Br)cc2)C1=S,0,0.40270674,5568 -59282,COc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1OC,0,0.40697724,5461 -59318,CCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-],0,0.51822823,3258 -59334,CC(=O)NC(C(=O)c1ccccc1)C(=O)c1ccccc1,0,0.21395698,13374 -59349,CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.33526173,7586 -59364,O=C(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,0,0.14076722,18708 -59373,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.36671036,6574 -59374,CCC1CCc2c([nH]c3ccccc3c2=O)O1,0,0.34091878,7380 -59384,O=C(NN1CCCCC1)c1ccccc1,0,0.1999587,14284 -59399,Cc1cccc(NC(=O)c2cnn(C)c2)c1C,0,0.14272371,18545 -59443,Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.67804843,1307 -59482,C=CCNC(=S)NNC(=O)CSc1nc2ccccc2s1,0,0.26276016,10580 -59486,CCOC(=O)N1CCN(CC(O)COCc2ccc(OC)c(OC)c2)CC1,0,0.097582184,21684 -59502,Cc1n[nH]c(=S)n1-c1cccc(Cl)c1,0,0.22243011,12871 -59532,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccccc1,0,0.28553292,9462 -59555,Cc1oc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br,0,0.38681653,6015 -59557,CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.14207637,18603 -59577,CCOC(=O)c1ccccc1N=N/C(C(C)=O)=C(/C)O,0,0.28019232,9716 -59582,Cc1ccccc1N=C1SCC(=O)N1Cc1ccccc1,0,0.4703494,4116 -59586,COCCn1c(C)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C,0,0.6284027,1790 -59587,CCn1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cn1,0,0.20765337,13749 -59588,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C)cc1,0,0.1975573,14446 -59600,CCC(CC)NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.07355619,22793 -59617,Cc1nc2ccccc2cc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.6736008,1359 -59631,O=C(O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.3644222,6642 -59641,CC(=O)c1ccccc1OCCOCCOc1ccccc1C(C)=O,0,0.24923277,11305 -59655,NS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1,0,0.23063321,12357 -59662,C/C(=N\NC(=O)COc1ccccc1)c1cccs1,0,0.2695321,10264 -59670,C=CCSC1=NC(=O)/C(=C/c2cccs2)S1,1,0.45850703,4328 -59675,COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1,0,0.6101057,2015 -59694,CCCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.17591913,16007 -59696,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)ccc1Br,0,0.33236217,7679 -59711,O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccn[nH]2)s1,0,0.38148513,6150 -59714,CCOc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1,0,0.27734542,9856 -59736,Cn1c(CSCc2ccccc2)n[nH]c1=S,0,0.1610038,17089 -59754,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccc(OC)cc1,0,0.84257233,263 -59756,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.17394462,16150 -59770,Cc1cccnc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.22396325,12778 -59783,CC(c1ccc(C(C)(C)C)cc1)S(=O)CC(O)CO,0,0.3384165,7483 -59786,COc1cccc(C=Nc2ccccc2C#N)c1O,0,0.6366377,1705 -59819,COc1cccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.15855013,17286 -59846,CCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.34967342,7123 -59861,COc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1,0,0.38233796,6123 -59872,CCN(CC)CCOC(=O)c1ccc(NC(=O)C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.12665465,19765 -59886,CCc1cccc(OCCCn2ccnc2)c1,0,0.34797752,7167 -59904,CN(C)CCNC(=S)Nc1ccc(Br)cc1,0,0.21707475,13187 -59939,COc1cc2c(cc1C1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2,0,0.3882877,5970 -59953,O=C(NC(=S)NC1CCSC1=O)c1ccccc1F,0,0.11929453,20250 -59957,COCCNCCOc1ccc(C(C)(C)c2ccccc2)cc1,0,0.4448975,4618 -59973,COCCCNCCOCCOc1ccc(C)cc1Br,0,0.23429589,12106 -60003,CC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1,0,0.3002639,8858 -60005,COCCCNCCCCOc1cccc(Br)c1,0,0.30655685,8613 -60019,CC1CCN(CCOc2cccc(Br)c2)CC1,0,0.47111163,4102 -60048,Cc1cccc(C(C)(C)C)c1OCCN1CCCC1,0,0.3026475,8762 -60058,O=C(CNC(=O)C1CCCCC1)Nc1ccccc1,0,0.117586754,20381 -60066,CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.2422443,11675 -60088,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.17141171,16352 -60095,COc1ccc(N2CCN(CC(O)COc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.3288452,7777 -60111,Cc1cc(C)cc(NC(=S)NCCSc2ccc(Cl)cc2)c1,1,0.7073958,1082 -60115,CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.4767042,4007 -60127,COC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.1926241,14807 -60128,COC(=O)c1ccc(N2CN=C(c3ccc(C)cc3)NC2=S)cc1,1,0.54950875,2778 -60132,FC(F)(F)c1cccc(NC(=S)NCc2ccccn2)c1,0,0.20721036,13783 -60160,Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.24290161,11643 -60175,CCc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1,0,0.38468784,6066 -60188,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Br)c1,0,0.2437509,11595 -60200,C=CCNC(=S)NCc1cccnc1,0,0.22525696,12683 -60202,S=c1[nH]nc(-c2cccc(Cl)c2)n1Cc1ccccc1,0,0.39357737,5830 -60222,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1,0,0.09963172,21558 -60225,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC,0,0.5819452,2362 -60234,O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CC1,0,0.15379086,17678 -60240,CCOC(=O)C1C(c2cccc(F)c2)NC(=S)NC1(O)C(F)(F)F,0,0.11506113,20546 -60255,COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1,0,0.29728067,8979 -60259,CN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.21790136,13134 -60262,O=C(/C=C/c1ccccc1)NC1CC2CCC1C2,0,0.25741744,10859 -60278,COCCCNC(=S)NC1CCCCC1,0,0.22321944,12824 -60284,Cc1c(Cl)cccc1NC(=S)NCCN1CCOCC1,0,0.22107412,12949 -60302,C=CCNC(=S)NCC1COc2ccccc2O1,0,0.19541705,14589 -60309,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.41708496,5215 -60329,COc1ccc(/C=N/Nc2cc(C)nc(N)n2)cc1,0,0.56413496,2581 -60333,Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1C,0,0.22736411,12553 -60340,CCCOC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.17734456,15913 -60345,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2516171,11158 -60346,O=C(Nc1ccccc1Br)C(=O)N1CCCC1,0,0.14433864,18406 -60363,O=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.28581375,9451 -60366,O=C(CNC(=O)c1ccccc1F)NCCOc1ccccc1Cl,0,0.1091976,20926 -60368,CC(C)(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.26070568,10676 -60379,O=C(CNC(=O)C1CCCCC1)Nc1cc(Cl)ccc1Cl,0,0.16357043,16891 -60418,CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1,1,0.4104484,5379 -60428,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.2522609,11126 -60439,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1OC,0,0.40045422,5641 -60444,O=C1CCC([N+](=O)[O-])C(c2cc3c(cc2Br)OCO3)N1,0,0.19538808,14592 -60456,Cc1ccc(C)c(N2CCN(C(=S)NC3CCCCC3)CC2)c1,0,0.2693141,10270 -60466,O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl,0,0.13050586,19497 -60471,O=C(NC(=S)NCCN1CCOCC1)c1ccccc1Br,0,0.18642613,15249 -60491,NC(=O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.07229828,22846 -60502,Cc1ccccc1NC(=S)NCc1ccco1,0,0.22689626,12583 -60504,O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Cl)cc1Cl,0,0.5691814,2523 -60518,CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OC(C)=O,0,0.5590376,2648 -60549,OCCNC(=S)NCCc1ccccc1,0,0.17534052,16048 -60551,Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12,0,0.28344202,9552 -60562,COc1ccc(OC)c(NC(=S)NCCSc2ccc(C)cc2)c1,0,0.5913447,2247 -60567,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2F)CC1,0,0.10835428,20990 -60576,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC(C)C)n2)nc1C,0,0.33548996,7580 -60582,COc1ccc(-c2cn3cccnc3n2)cc1F,0,0.28491512,9495 -60590,Cc1ccccc1C(=O)NC(=S)NC1CCSC1=O,0,0.17409801,16138 -60602,CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O,0,0.25914726,10764 -60635,CC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.35440567,6985 -60646,COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc(C)c1,0,0.45861813,4327 -60647,CC(C)Oc1ccccc1OCCN(C)C,0,0.28449112,9507 -60649,Cc1ccc(C(C)C)c(OCCCN(C)Cc2ccccc2)c1,1,0.47316703,4059 -60650,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C,0,0.31121734,8441 -60658,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc1[N+](=O)[O-],0,0.23970737,11815 -60678,CCC(CC)C(=O)NCCCN1CCOCC1,0,0.13116549,19441 -60681,CC(C)CC(=O)Nc1cccc(NC(=O)CC(C)C)n1,0,0.15840058,17293 -60683,COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1OC,0,0.26940283,10265 -60695,CCOc1cccc(OCCOCCN(C)C)c1,0,0.23369265,12139 -60715,CCN(CC)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.11724456,20402 -60737,O=C(NC(=S)NCc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.15912555,17230 -60740,O=C1CCC([N+](=O)[O-])C(c2ccc(Br)cc2)N1,0,0.15456146,17612 -60753,COC(=O)c1ccc(CSC2=NCCS2)cc1,0,0.20268068,14081 -60754,N#Cc1nc(-c2ccccc2)oc1NCC1CCCO1,0,0.20025277,14257 -60755,COc1cccc(NC(=S)NCc2cccs2)c1,0,0.2855725,9460 -60778,CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.39968356,5664 -60790,C=C(C)C(=O)Nc1nnc(-c2cccs2)s1,1,0.22920977,12450 -60793,S=C(NCCc1ccccn1)Nc1cccc(Cl)c1,0,0.17193046,16309 -60796,CC(C)CCNC(=O)/C=C/c1ccc(Br)cc1,0,0.17157131,16338 -60799,O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.32319233,7972 -60809,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC1,0,0.20566,13878 -60813,COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)o2)nc1C,0,0.7176353,1015 -60819,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1,0,0.36997098,6476 -60839,O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1,0,0.7139343,1038 -60878,CC1CN(CCCOc2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.26768807,10349 -60916,CCNS(=O)(=O)c1ccc(CCC(=O)NC2CCCC2)cc1,0,0.16058761,17118 -60950,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1,0,0.50432104,3488 -60957,COCCCNS(=O)(=O)c1ccc(SC)cc1,0,0.30219865,8778 -60969,COc1ccc(NC(=O)C(=O)NCCO)cc1Cl,0,0.20144281,14159 -60981,CCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.106671505,21091 -60983,Cc1cccc(OCCCC(=O)NCCc2ccccc2)c1,0,0.14699782,18191 -60989,CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-],0,0.23059285,12361 -60992,CCCN(CCC)C(=O)CCSCCC(=O)N(CCC)CCC,0,0.17195271,16305 -60998,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,0,0.1005476,21495 -61004,CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1,0,0.52083856,3213 -61012,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2699807,10233 -61025,COc1cccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)c1,0,0.70298415,1118 -61065,Cc1ccc(NC(=O)NC2CCCCC2)c(C)c1,0,0.17731167,15915 -61083,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20079677,14214 -61084,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.21126848,13514 -61090,CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl,0,0.12835984,19635 -61135,O=C(C[n+]1ccccc1)Nc1nc2ccccc2s1,0,0.27306816,10069 -61149,CCNS(=O)(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.24359095,11607 -61160,CCOC(=O)C(=O)Nc1cc(Cl)ccc1C,0,0.27693757,9875 -61175,COc1ccccc1C/C(N)=N/OC(=O)COc1cccc(C)c1,0,0.23076503,12345 -61188,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl,0,0.28712803,9398 -61195,O=C(Nc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,1,0.4110632,5359 -61207,CC(C)COP(=O)(OCC(C)C)C(O)c1cccnc1,0,0.1903867,14971 -61221,CCOC(=O)COc1ccc(Br)cc1/C=C\c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],1,0.6145304,1961 -61240,O=C(CSCc1ccc(Cl)cc1)N1CCOCC1,0,0.13077047,19482 -61250,CCOc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.6507458,1562 -61304,Cc1cc(C)n(CC(O)COc2ccccc2[N+](=O)[O-])n1,0,0.19973223,14295 -61306,COc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1,0,0.28858635,9322 -61336,CCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.13414401,19211 -61338,COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC,0,0.6431379,1643 -61371,CC(Cc1ccccc1)C(=O)N(C)Cc1cccnc1,0,0.14974193,17991 -61377,C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1,0,0.042539254,23479 -61394,O=C(Cn1cc(CCO)nn1)N1CCNCC1,0,0.060274255,23204 -61418,CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.09803463,21660 -61426,C=C[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.25659314,10900 -61448,CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.27283058,10079 -61483,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1,0,0.25400996,11024 -61490,CC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1,0,0.26216125,10608 -61497,CN(C)[C@@H](CO)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,0,0.10429265,21254 -61517,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.030226193,23536 -61521,C[C@@H](C(=O)O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.27666408,9885 -61546,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1,0,0.38605586,6033 -61561,CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CO)nn1,0,0.0850607,22315 -61567,NC(N)=NCCCc1cn(CC(=O)N2CCNCC2)nn1,0,0.055524014,23319 -61636,N[C@@H](Cc1ccc(O)cc1)c1nnc([C@H](CO)NC(=O)C2CCNCC2)o1,0,0.19094446,14928 -61637,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1ccccc1)c1ccccc1,0,0.19394559,14710 -61646,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.88636905,121 -61653,Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.24308644,11631 -61680,NC(=O)NCC1CC1,0,0.08841873,22165 -61683,CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1,0,0.07939094,22612 -61719,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1OC,0,0.08027827,22566 -61747,Cc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.10969045,20899 -61750,Cc1nc2c(C(=O)Nc3ccc(N4CCCC(O)C4)cc3)snc2c(=O)[nH]1,0,0.30170435,8795 -61800,CC(=O)Nc1ccc(C(=O)CSc2nnnn2C)cc1,0,0.20910911,13668 -61811,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.07207225,22852 -61814,COC(=O)Cn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21,0,0.22967073,12419 -61822,CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.10934185,20915 -61831,CCc1cc2ccc(OC)cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.26627192,10413 -61849,COc1ccc(-c2cc(-c3ccccc3)nc(=O)[nH]2)cc1,0,0.71013683,1059 -61862,O=C(Cc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1,0,0.21400963,13368 -61866,Cc1nc2ccccc2c2c1CC(C)S2,0,0.4637409,4224 -61901,Cc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1,0,0.37827355,6239 -61913,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12833746,19637 -61920,O=C(CSc1nc2ccc(Cl)cc2[nH]1)c1cccs1,0,0.5057503,3458 -61938,CC(C)CNC1CCS(=O)(=O)C1,0,0.10355511,21308 -61943,O=C1OC(/C(=C\Nc2ccccc2)[N+](=O)[O-])c2ccccc21,0,0.5359664,2966 -61970,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.115942955,20488 -61972,Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.61851114,1905 -61975,CCSc1nc(C)nc2sc(C)c(C)c12,0,0.59493715,2201 -61976,COCCCNC1CS(=O)(=O)CC1O,0,0.136285,19062 -61980,CC(O)c1nc2ccc(C(=O)O)cc2[nH]1,0,0.08162007,22496 -61990,NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.3505471,7102 -61992,COC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(OC)c3)c2=O)cc1,0,0.1516088,17855 -61997,CCC(C)(C)NC(=O)Cn1c(-c2ccc(C)cc2)noc1=O,0,0.37193418,6423 -62002,Cc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.45920676,4320 -62013,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1c[nH]c2ccccc12,0,0.25460795,10983 -62034,O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1,0,0.13532056,19147 -62039,Cc1ccc(-c2nc3cccnc3s2)cc1NS(C)(=O)=O,0,0.6587764,1488 -62040,Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cccs1,1,0.85319793,229 -62070,CC(C)Sc1nc2[nH]ncc2c(=O)[nH]1,0,0.24651338,11452 -62094,CCOC(=O)c1ccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)cc1,0,0.550694,2756 -62108,CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(CC)s3)nn2)cc1,0,0.43955213,4729 -62121,Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c12,0,0.17295766,16229 -62140,N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(N)=O,0,0.5277454,3106 -62152,CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1,0,0.28653803,9414 -62163,O=C(CSc1ccc(-c2ccccn2)nn1)NCc1ccc(F)cc1,0,0.20298043,14059 -62167,Cc1cc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.36441875,6644 -62172,COc1ccc(S(=O)(=O)N(NC2=NS(=O)(=O)c3ccccc32)C(=O)C(C)C)cc1,0,0.21721062,13178 -62207,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1,0,0.43784568,4765 -62213,CCc1ccc(Cc2cnc(NC(=O)C3=NCCN3)s2)cc1,0,0.34412915,7291 -62226,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(=O)c3c[nH]c4ccccc34)cc12,0,0.2836418,9537 -62227,O=C(CNC(=O)c1cccs1)N/N=C/c1ccco1,0,0.13569812,19115 -62272,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.47770518,3979 -62273,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.5796634,2396 -62300,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.2249385,12708 -62301,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.5621894,2603 -62323,CCCCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.17406166,16140 -62341,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1O,0,0.1299857,19521 -62347,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(C)cc3)ccc21,0,0.28102338,9674 -62366,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12733336,19724 -62385,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnc(Cl)c(Cl)c1,0,0.48283848,3895 -62388,CCOc1ccc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)sc2c1,0,0.72975117,906 -62395,O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)ccc1Cl,0,0.3358312,7563 -62434,Cc1ccc(-c2csc(/C=C3\SC(C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1,1,0.6292312,1783 -62441,O=c1/c(=C\c2cccc(O)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12,1,0.8917397,103 -62447,O=C(NC(=S)Nn1cnnc1)c1ccccc1Br,0,0.16466768,16815 -62450,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1,0,0.25928643,10756 -62453,O=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl,1,0.18945238,15037 -62470,COc1ccccc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F,0,0.56888336,2525 -62495,CC(CCn1cccn1)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.21045355,13573 -62502,CC(C)CCN1CCN(Cc2ccsc2)CC1CCO,0,0.29667756,9005 -62514,CC(C)NC(=O)c1ccc(Cl)cc1Cl,0,0.24154179,11727 -62531,Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1,0,0.5412378,2898 -62544,CC1(C)CC(=O)C(c2c[nH]c3ccccc23)C(=O)C1,0,0.23363733,12145 -62557,O=C(O)CCn1nnc2ccccc21,0,0.12450862,19895 -62571,CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.19874503,14359 -62595,COc1ccc(-n2cc(CN(C)C(C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1,1,0.46250436,4252 -62612,Cc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.15127954,17886 -62626,COC(=O)CCC(=O)Nc1nccs1,0,0.12546141,19846 -62635,CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1,0,0.5773722,2429 -62639,CCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CC,0,0.34118035,7369 -62649,Cc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C,0,0.34411985,7292 -62656,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1,0,0.6866566,1237 -62664,O=C(NCc1ccc(Cl)s1)c1cc(COc2c(F)cccc2F)on1,0,0.2424466,11667 -62682,CC(C)N1CCN(Cc2ccncc2)CC1CCO,0,0.1983806,14386 -62760,CCC(=O)NC(=S)NNC(=O)c1ccc(O)cc1,0,0.25382793,11033 -62776,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.40001076,5661 -62785,O=S(=O)(Nc1nccs1)c1ccc(F)cc1,1,0.19824179,14394 -62830,Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.65942484,1480 -62836,CC(C)c1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,0,0.15744525,17381 -62840,CCN(Cc1ccncc1)C(=S)Nc1ccccc1,0,0.093404606,21894 -62844,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1,0,0.18454728,15404 -62848,COc1ccccc1NC(=O)CCN1CCN(C)CC1,0,0.1627179,16953 -62849,COCCn1nnnc1C(C(C)C)N1CCCC(C)C1,0,0.19117929,14912 -62859,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.25039718,11230 -62870,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21,0,0.3395541,7427 -62877,COCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.09955025,21562 -62883,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.26082936,10671 -62888,CCn1c2ccc(C)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.3282917,7793 -62925,O=C1NC(=Nc2ccccc2)S/C1=C/c1cccnc1,0,0.73684835,859 -62927,Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1,0,0.6601508,1473 -62942,CCOc1cc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)ccc1O,0,0.6385143,1691 -62964,O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1,0,0.45150816,4473 -62967,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.74549556,801 -62969,Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.6294986,1780 -62981,CCc1ccc2c(c1)C1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2CC,0,0.119640596,20232 -62992,COc1ccccc1-c1nc(N)n[nH]1,0,0.21909377,13060 -62994,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1,0,0.52914596,3084 -62998,COCC[N+]1(C)CCCCC1,0,0.16351204,16897 -62999,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.5243864,3152 -63060,Cc1cc(F)c(F)cc1C(=O)N1CCCC1,0,0.10074721,21486 -63066,CCOc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.10900022,20944 -63086,CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.08760055,22210 -63105,Cc1ccccc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.11100787,20821 -63109,Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1,0,0.20629698,13840 -63122,COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(=Nc2cccc(C)c2C)N(/N=C/c2cccc(OC)c2OC)C1=O,0,0.54592186,2829 -63129,COc1ccc(NC2=CC(c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.63447297,1731 -63148,CCOc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.20679547,13812 -63149,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.2733299,10048 -63154,COC(=O)CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.39809164,5712 -63157,COC(=O)c1cn(C(=O)c2ccccc2)c2ccccc12,0,0.29772606,8963 -63194,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.5323844,3028 -63214,FC(c1nc2ccccc2[nH]1)C(F)(F)F,0,0.22000644,13024 -63219,Cc1cc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12,0,0.67534256,1337 -63223,COc1ccc(NC(C)c2ccccc2)cc1,0,0.33786815,7498 -63231,COc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.11555181,20510 -63232,COc1cccc(CNCCO)c1OCc1ccc(Cl)cc1,0,0.51692957,3274 -63275,CCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.2112229,13524 -63291,O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccccc1,0,0.11872321,20299 -63292,Cc1ccnc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c1,0,0.13989331,18775 -63294,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(F)cc1,0,0.23312692,12176 -63332,Cc1ccc(C(=O)NN2CC(O)=C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)C2=N)cc1,0,0.8091637,411 -63337,CCCOC(=O)Nc1c(C)cccc1C(C)C,0,0.1965774,14499 -63349,CC(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.37669984,6288 -63351,COc1ccccc1CNC(=O)CSc1ccccc1,0,0.19228758,14837 -63354,CSC1=N/C(=C\c2ccccc2C)C(=O)S1,0,0.53322154,3012 -63374,CCN(CC)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.17444365,16108 -63381,COc1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3)CC2CCO)c1,0,0.3706199,6458 -63406,O=[N+]([O-])c1ccc(F)cc1OCc1nc(-c2cccs2)no1,0,0.36183584,6728 -63428,CCNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NCC)c1,0,0.4015148,5602 -63431,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccncc1,0,0.10537691,21181 -63434,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)cc1,0,0.23114797,12316 -63454,O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cc(Cl)cc(Cl)c1,0,0.23989223,11803 -63494,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1F,0,0.16235922,16977 -63529,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1,0,0.20951791,13639 -63578,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1C(F)(F)F,0,0.066371806,23042 -63603,Cc1c(-c2cc(C(=O)O)c3ccccc3n2)cnn1C,0,0.22767211,12530 -63609,CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O,0,0.21697503,13196 -63617,O=C(NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O)c1ccc(Cl)cc1,0,0.29823864,8951 -63625,Cc1cccc(NC(=O)C(=O)N/N=C/c2ccncc2)c1,0,0.22300145,12832 -63654,Cc1onc(C(=O)Nc2cccnc2Cl)c1[N+](=O)[O-],0,0.29911435,8907 -63685,COc1ccc(C(=O)C2CCCN(C(=O)Cc3c(C)noc3C)C2)cc1OC,0,0.11842897,20327 -63690,Cc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl,0,0.4547307,4405 -63718,COc1ccc(OC)c(Nc2nc(=O)c3cccnc3s2)c1,0,0.647838,1591 -63720,CCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.09684102,21724 -63737,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC,0,0.14776789,18131 -63739,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CN2CCCC2=O)C1,0,0.07812316,22656 -63755,CN(C)CCCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.21527758,13313 -63779,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1OC,0,0.58228004,2357 -63783,COc1ccccc1-c1cc(C(=O)N2CCCc3ccccc32)no1,0,0.52198774,3194 -63818,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccccc1,0,0.17402944,16142 -63837,Nc1ccc2cc(Br)ccc2c1,0,0.47804797,3973 -63859,Cc1ccc(C(=O)N2c3ccccc3CC2C)o1,0,0.2616886,10628 -63875,COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.21604949,13270 -63892,CCOC(=O)Cn1c2ccccc2c2nc(C)sc21,0,0.45510942,4393 -63893,CCOC(=O)Cn1c2ccc(C)cc2c2nc(C)sc21,0,0.538917,2931 -63952,O=C(Cn1ccc([N+](=O)[O-])n1)NCCc1c[nH]c2ccccc12,0,0.064633206,23089 -63968,NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1ccccc1F,0,0.10573296,21155 -63975,COc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.12635027,19788 -63991,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2Cl)cc1OC,0,0.3047617,8678 -64008,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.25746295,10854 -64026,Fc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,0,0.65445226,1530 -64034,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1,0,0.21172293,13482 -64038,COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O,0,0.5167466,3278 -64059,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)cc2C)cc1OC,0,0.28101122,9675 -64060,COc1ccc(C2CCCN2C(=S)Nc2ccccc2C)cc1OC,0,0.25728428,10864 -64064,NC(=S)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1,0,0.8239432,340 -64066,COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O,0,0.43590677,4812 -64099,Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2CCO)o1,0,0.40005302,5660 -64102,COc1ccc2sc(C)[n+](C)c2c1,0,0.3262442,7861 -64126,Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1,0,0.17692576,15945 -64138,COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.40595564,5483 -64143,COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OC,0,0.76828086,633 -64155,CCCC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,0,0.30154815,8808 -64158,C=CCn1c(P(C)(=O)[O-])nc2ccccc21,0,0.18900877,15060 -64162,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(Cl)o1,0,0.31699112,8217 -64179,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)c(Cl)c1,0,0.65153277,1553 -64199,CCOC(=O)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2,0,0.18527773,15343 -64240,CCOc1cccc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c1O,0,0.5164858,3284 -64241,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3sccc3C)CC2)cc1,0,0.27182806,10130 -64250,OCCC1CN(Cc2cccn2-c2nccs2)CCN1Cc1ccc(F)c(F)c1,0,0.27857348,9794 -64256,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cn1,0,0.14951757,18005 -64282,COC(=O)CCCC(=O)NC(C)c1cnn(-c2ccccc2C)c1C,0,0.114240214,20610 -64294,Cc1ncc([N+](=O)[O-])n1Cc1cccc(F)c1,0,0.25527975,10960 -64322,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C,0,0.37290445,6393 -64326,C=CC[N+]1(CC=C)CCOCC1,0,0.35063508,7097 -64353,Cn1c(=O)c2nc3ccccc3nc2n(C)c1=O,1,0.4317129,4903 -64382,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCc2ccccc2C1,0,0.19667152,14488 -64391,O=C(NCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.258059,10819 -64399,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.5961688,2180 -64400,O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.82020104,358 -64438,COC(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C,0,0.5508793,2754 -64443,CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.20079657,14215 -64457,COc1ccccc1NC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15636879,17471 -64461,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C,0,0.7385539,847 -64465,CCC(C)N(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1,0,0.15770374,17357 -64478,COC(=O)C1=C(NC(=O)c2ccc(Br)cc2)CCS1,0,0.259422,10741 -64491,COc1ccc(N=C2SCC(=O)N2Cc2ccccc2)cc1,0,0.4894062,3772 -64502,CN(C)CCC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.75133,749 -64524,CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(OC(C)C)cc1,0,0.28037217,9711 -64531,CC(=O)N(C)N1c2ccccc2CCc2ccccc21,0,0.33127412,7710 -64533,COc1cc(OC)c(/C=N/NC(=O)c2ccncc2)cc1Br,0,0.44865143,4540 -64557,Cc1c(NC(=O)c2ccc(Br)s2)c(=O)n(-c2ccccc2)n1C,0,0.26680636,10390 -64572,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1,0,0.667197,1413 -64574,Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1,1,0.7371709,857 -64593,CCCCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.332536,7671 -64601,CCOc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1O,0,0.46925065,4135 -64646,Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,0,0.2569637,10878 -64648,CC(C)CCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.10678122,21079 -64672,CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.20435233,13962 -64685,CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)cc1,0,0.083259374,22409 -64711,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.4111621,5356 -64715,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.18451117,15407 -64728,COc1ccccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.5300423,3059 -64732,O=C(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1,0,0.62637746,1816 -64742,CC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1,0,0.36337993,6685 -64751,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OCC)c2O)CC1,0,0.44617075,4605 -64756,COc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.20135549,14164 -64757,NC(N)=Nc1nc2ccc(Br)cc2c(=O)[nH]1,0,0.35446006,6980 -64767,O=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1,0,0.14071459,18713 -64775,Cc1cc(C(=O)Nn2c(-c3ccncc3)nc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.52457243,3149 -64779,CCN(CC)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.035806675,23518 -64789,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2cccc(C)c2)cc1,0,0.14805403,18110 -64792,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)C(=O)NCC(C)C,0,0.2016843,14146 -64828,CC(C)Cn1cc(F)c(=O)n(CC(C)C)c1=O,0,0.1770377,15935 -64832,COCc1cccc(N2C(=O)CC(C3C=C(C)C4C(=O)N(c5cccc(COC)c5)C(=O)C4C3)C2=O)c1,0,0.3622758,6713 -64833,COc1ccc(C(CC(=O)O)n2cnnn2)cc1,0,0.16003133,17166 -64845,CN(C)C(=O)C1C2NC(=S)N(c3ccccc3)C1(C)Oc1ccccc12,0,0.30100867,8822 -64891,CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O,0,0.4660899,4185 -64894,CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.13711134,18996 -64904,CCOC1OC(=O)C(Cl)=C1Nc1ccc(C)cc1,0,0.4352199,4826 -64925,CCCN1C(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2C1Nc1cccc(C(C)=O)c1,0,0.28360984,9541 -64926,CCCN1C(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C1Nc1ccc(OC)c(OC)c1,0,0.3322993,7684 -64976,CCOc1ccccc1NC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1,0,0.28400427,9524 -65004,CC(=O)c1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1,0,0.32034907,8089 -65022,COc1ccc(O)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.45036778,4500 -65024,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)c(C)n1,0,0.6149108,1953 -65033,CC1Cc2ccccc2N1C(=O)CN1CCC(C(N)=O)CC1,0,0.114572704,20582 -65043,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1,1,0.48544085,3853 -65087,CC1CCCC(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1C,0,0.17435767,16117 -65111,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(OC)cc1OC,0,0.06408768,23103 -65115,COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1Cl,0,0.44045907,4709 -65119,COc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1,0,0.24607864,11478 -65132,O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl,0,0.19208427,14858 -65134,Cc1ccc(-c2nc(NCc3ccco3)n(S(C)(=O)=O)n2)cc1,0,0.23026064,12378 -65150,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.36231494,6711 -65154,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nncs1,0,0.19765912,14438 -65156,CN(C)C(=S)NC(=O)c1cccc(Cl)c1,0,0.1769732,15940 -65157,CCCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.23865515,11872 -65158,CCOc1ccc(NC(=S)N2CCN(CC(=O)NC(C)C)CC2)cc1,0,0.18568899,15311 -65179,CCC(C)NC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.09869668,21615 -65187,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cccc([N+](=O)[O-])c1,0,0.09891031,21598 -65233,NC(N)=N/N=C/c1ccccc1Cl,0,0.33734223,7512 -65235,C/C(=N/NC(=O)CNC(=O)/C=C/c1ccco1)c1ccc(Cl)cc1,0,0.13121623,19438 -65240,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.28125113,9663 -65269,CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F,0,0.45992675,4307 -65304,CCC(C)N1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(C)c2)C1,0,0.339045,7452 -65316,CCN(CC)c1nc(C)nc2c1sc(=S)n2C,0,0.2649526,10475 -65339,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)cc1,0,0.5555354,2703 -65413,CCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1,0,0.03714584,23512 -65436,COc1ccccc1/C=C/C(=O)NCc1cccnc1,0,0.09082121,22037 -65445,CC1CCN(c2ccc(N)cc2Cl)CC1,0,0.53865623,2939 -65446,COc1ccc(-n2cc(CNC(C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1,0,0.4886793,3784 -65488,NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12,0,0.61501795,1952 -65495,Cc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1,0,0.23135668,12304 -65514,CC(CCCC(C)(C)O)NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.07177953,22864 -65518,COC(=O)c1cccc(NC(=S)N2CCCCC2)c1,0,0.13614602,19073 -65527,CCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1,0,0.21860832,13090 -65539,COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1OC,0,0.6289201,1786 -65560,OCCNCCSc1ccc(Cl)cc1,0,0.4117168,5345 -65562,COc1cc2c(cc1OC)C(c1cccc(C)c1)CC(=O)N2,0,0.46412376,4218 -65563,COc1ccccc1/C=N/NC(=O)CC(=O)NC1CCCCC1,0,0.13643414,19048 -65591,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cc1,0,0.30712774,8594 -65603,Cc1ccc(C(=O)NNC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.24569342,11503 -65610,O=[N+]([O-])c1cccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2ccccc2)c1,0,0.2731848,10062 -65621,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.18122858,15658 -65645,Cc1cccc(-n2c(C)cc(C)c(C#N)c2=O)c1,0,0.52611816,3123 -65648,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.17111038,16376 -65659,COc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)cc1,0,0.61879724,1901 -65660,Cc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1,1,0.8486208,242 -65682,CCOC(=O)C1CCN(C(=S)Nc2ccc(Cl)cc2C)CC1,0,0.14906678,18035 -65688,COCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1,0,0.36657718,6579 -65690,O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)c1ccccn1,0,0.26178807,10621 -65697,CC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(O)c(O)c1,0,0.6543581,1531 -65701,COC(=O)COc1cc(Cl)c(C=O)cc1OC,0,0.39601162,5764 -65708,NS(=O)(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,0,0.15680754,17432 -65716,CCC(O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.53957903,2920 -65723,O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18027498,15724 -65738,COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.08058383,22548 -65744,CS(=O)(=O)N1CCn2c1nc1ccccc12,0,0.20610541,13849 -65772,COc1cc(/C=N/NC(=O)CC#N)cc(Br)c1O,0,0.5459288,2827 -65773,Cc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.12625621,19794 -65781,COc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.30936056,8500 -65786,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,0,0.47312444,4060 -65802,Oc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.4938618,3690 -65808,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2cccc(O)c2)c1O,0,0.5816591,2368 -65814,CCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O,0,0.1459369,18264 -65818,CCCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.083175294,22415 -65826,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.51078933,3370 -65858,COc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Cl,0,0.37384138,6364 -65863,Cc1ccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3ccccc32)cc1,0,0.63214713,1752 -65870,Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,0,0.13112217,19447 -65879,CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.13683754,19021 -65896,CCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(OC)cc32)cc1,0,0.47485736,4033 -65916,C=CCNCCCCOc1cccc(Br)c1,0,0.2959081,9036 -65926,CN(Cc1nc2ccc(F)cc2[nH]1)Cc1nc(CC2CC2)no1,0,0.19244616,14820 -65927,CCOc1ccccc1CN1CCN(Cc2ccc(C)o2)CC1CCO,0,0.3817863,6144 -65931,CNC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.23264727,12204 -65935,O=C(Nc1nc2ccccc2s1)c1ccc(F)cc1,0,0.4962618,3644 -65976,Cc1cccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1,0,0.54990506,2771 -65983,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cnc(N)nc2)CC1,0,0.4043846,5521 -65995,COc1cccc(Cn2cc(C(=O)NCCN(C)C)nn2)c1,0,0.13568287,19116 -66014,COc1cccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c1,0,0.11023869,20869 -66027,NC(=O)Cn1cnc2nc3n(c2c1=O)CCC3,0,0.10614486,21130 -66032,Cn1cc(C(=O)N/N=C/c2cccc(O)c2)ccc1=O,0,0.39197472,5872 -66039,COc1ccccc1C(=O)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.11940545,20243 -66044,CCOC(=O)c1nc(NCc2ccccc2)c2ccccc2n1,0,0.4922178,3721 -66059,CCn1ccnc1CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1,1,0.660555,1469 -66075,CCOCCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.546327,2818 -66082,Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1,0,0.33224025,7685 -66085,CCOC(=O)NN1C(=O)c2ccccc2NC12CCCC2,0,0.31573468,8276 -66091,O=C1CC(SC2=NCCS2)C(=O)N1c1cccc(Cl)c1Cl,0,0.48074606,3934 -66100,COc1ccc(CCN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)cc1OC,0,0.17692013,15946 -66125,COc1cc(NC(=O)CSc2nnnn2Cc2ccccc2)cc(OC)c1,0,0.24798563,11367 -66134,Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1,0,0.7554337,726 -66147,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1cccs1,0,0.20027019,14255 -66153,CC1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.25064066,11214 -66184,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1,0,0.16449408,16823 -66200,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.31883365,8148 -66205,Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.26219454,10606 -66229,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.3074612,8579 -66249,COc1cc(NC(=S)NCCCN(C)C)c(OC)cc1NC(=O)c1ccco1,0,0.22666587,12603 -66265,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1O,0,0.17131713,16359 -66266,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21301296,13417 -66277,Cc1ccc(S(=O)(=O)N2CCOC2C(Cl)(Cl)Cl)cc1,0,0.56887645,2526 -66279,CCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21,0,0.34549734,7240 -66332,CSc1ccccc1C(=O)C1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1,0,0.26419216,10512 -66350,Cc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1,0,0.32345843,7960 -66353,Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1Cl,0,0.4167022,5228 -66361,O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCOCC1,0,0.79216796,493 -66371,CC(=O)NCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O,0,0.27819476,9820 -66380,C=CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.22249496,12867 -66398,Cc1cccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1,0,0.1255691,19837 -66400,Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1CC(C)C,0,0.17194726,16308 -66408,Cc1cc(NC(=O)CSc2ncccc2C(=O)O)no1,0,0.063034736,23129 -66412,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.14569972,18284 -66418,COCCOC(=O)/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O,1,0.55107254,2749 -66430,CN(C)S(=O)(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1,0,0.2417113,11714 -66443,Cc1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)n1,0,0.11130695,20797 -66446,COC(=O)C(NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C)C(C)C,0,0.087500274,22215 -66450,CSc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.27616677,9907 -66476,CSc1ccccc1C(=O)N(C)Cc1ccccc1,0,0.2134614,13396 -66481,CCOC(=O)Cc1csc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)n1,0,0.057382982,23275 -66505,COc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.20091356,14211 -66547,CCc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)on1,0,0.55751324,2671 -66564,CCOC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.26973587,10251 -66583,CCn1ncc(Br)c1C(=O)Nc1ccccc1OC,0,0.34715748,7201 -66587,O=C(N/N=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1,0,0.54297334,2876 -66610,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCC3)cc2)cc1,0,0.20903455,13674 -66636,COc1cccc(CC2(CO)CCCN(Cc3ccc(CO)o3)C2)c1,0,0.4530674,4437 -66641,CN(Cc1cnccn1)Cc1nc(Cc2cccc(F)c2)no1,0,0.12582979,19820 -66647,C=C(C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.15253583,17782 -66727,O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccc(F)c(F)c1,0,0.1029881,21343 -66812,CN(Cc1nc2ccccc2[nH]1)Cc1nc(CC2CC2)no1,0,0.19586574,14559 -66817,CCOC(=O)c1nccnc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.32200944,8016 -66818,Cc1ccc(CN(c2ccc(C(=O)NCC3CCCO3)cc2)S(C)(=O)=O)cc1,0,0.15384328,17673 -66823,CCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,0,0.22714518,12570 -66852,COc1cccc(C(=O)NC(=O)Nc2cc(C)on2)c1,0,0.1285355,19622 -66872,Cc1c(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C,0,0.11151007,20779 -66884,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccco1,0,0.3152048,8297 -66898,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc1,0,0.28427452,9513 -66909,Cc1[nH]nc(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-],0,0.15481746,17594 -66912,CSc1ccccc1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.22635725,12621 -66934,CC(C)N1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.16631463,16715 -66942,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.2652457,10460 -66946,Cc1occc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.095096014,21804 -66949,Cc1cccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1C,0,0.41933438,5162 -66953,CCOCC(=O)Nc1cc(C)on1,0,0.13388567,19235 -66954,CCN(CC)c1ccc(CNc2nc3ccccc3n2C(C)C)cc1,0,0.67025256,1376 -66955,COc1cccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1,0,0.17652231,15974 -66980,COc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.29935974,8895 -67010,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.13132495,19429 -67041,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)NC1CCCCC1,0,0.19006036,14994 -67067,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(OC)cc1,0,0.20864613,13697 -67096,CCc1ccccc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.17938283,15783 -67099,Cc1cc(C)c(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c(C)c1,0,0.3175767,8187 -67108,Cc1ccn2c(=O)cc(C)nc2c1,0,0.2109689,13544 -67118,COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccccc3)c2=O)cc(OC)c1OC,0,0.41920555,5165 -67143,C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O,0,0.35775384,6864 -67144,Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1Cl,0,0.3390858,7451 -67164,COC(=O)CC1C(=O)NCCN1C(=O)Nc1cccc(Cl)c1,0,0.10784129,21027 -67180,Cc1nnc(Nc2ccc(O)cc2)[nH]c1=O,0,0.19503526,14614 -67189,CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1,0,0.33516696,7592 -67203,Cc1cnc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.15857762,17280 -67248,Fc1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1,0,0.20743828,13758 -67268,CCSc1ccccc1C(=O)NCCc1ccccc1,0,0.25086376,11200 -67271,CCOC(=O)Cc1nc2nc(C)cc(C)n2n1,0,0.12564589,19829 -67273,CCOc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O,1,0.92335093,46 -67287,CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1,0,0.5464685,2814 -67294,CC(C)COc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.23961268,11822 -67327,CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,1,0.6360089,1711 -67336,O=C(CCc1ccccc1)Nc1ccccc1C(F)(F)F,0,0.33919165,7442 -67341,Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.15095651,17908 -67342,Cc1c(Cl)cccc1NC(=O)CSC(N)=O,0,0.14973603,17992 -67349,COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1OC,0,0.2124295,13446 -67351,COc1ccc(NC(=O)CSCc2ccc(C)cc2)cc1,0,0.2819649,9625 -67358,COc1ccc(C2(CNC(=O)c3ccccc3[N+](=O)[O-])CCOCC2)cc1,0,0.21446724,13347 -67379,CCOc1cc(S(=O)(=O)NCc2cccnc2)c(C)cc1C,0,0.23990133,11802 -67407,CCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1,0,0.42736173,4995 -67413,O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1nncs1,0,0.2859195,9445 -67414,CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.37905458,6219 -67432,CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.32844794,7790 -67435,CC(C)C(=O)Nc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c1,0,0.17533594,16049 -67436,CCNC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.1162655,20459 -67476,OCCC1CN(Cc2cccc3nccnc23)CCN1Cc1ccc(F)c(F)c1,0,0.3119728,8414 -67515,CC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cccc(Cl)c3)C2)O1,0,0.17753252,15902 -67545,OCC1(Cc2cccc(F)c2)CCN(Cc2cccc3nccnc23)CC1,0,0.5033315,3504 -67546,OCC1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1,0,0.48121604,3915 -67590,O=C(O)CCSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.21605085,13268 -67614,COc1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1OC,0,0.30815804,8549 -67631,CSc1ccccc1NC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.13843004,18885 -67662,CCN(CC)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.51654387,3283 -67677,N#Cc1ccccc1NC(=O)CSc1ccc([N+](=O)[O-])cn1,0,0.15409476,17657 -67678,N=c1n(CCCOc2ccccc2Cl)c2ccccc2n1CC(N)=O,0,0.4885657,3787 -67694,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ncn1,0,0.5340862,2997 -67701,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1,0,0.68181455,1273 -67706,CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.4308687,4919 -67707,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.4385659,4751 -67715,CCCC(C)C(=O)Nc1ccc(F)c(Cl)c1,0,0.16196406,17020 -67816,CSCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,0,0.14380272,18454 -67836,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.26244143,10597 -67837,CCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1,0,0.54794353,2797 -67844,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F,0,0.11878626,20290 -67858,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.12793653,19672 -67867,NS(=O)(=O)c1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,0,0.1941502,14694 -67881,O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=O)Nc1ccccc1,0,0.28948414,9286 -67898,CCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.07850496,22641 -67908,CN(C)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1,0,0.12913118,19573 -67917,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,0,0.26994815,10239 -67932,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1,0,0.16946824,16483 -67933,CCS(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.23547657,12042 -67952,COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC,0,0.5539194,2715 -67953,N/C(=N/OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.18236805,15570 -67956,O=C(NCCc1nc2ccccc2[nH]1)c1cccc(Br)c1,0,0.3680511,6529 -67959,Cc1ccc(N2CCN(C(=S)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)cc1,0,0.6892485,1220 -67974,O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)Nc1ccccc1Cl,0,0.116952315,20423 -67979,CCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1,0,0.38997737,5927 -67995,CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.25484923,10972 -68014,CCc1ccc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.46227238,4261 -68024,CCC(=O)Nc1cccc2ccccc12,0,0.21526866,13314 -68029,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,0,0.20098811,14206 -68033,COCCNC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.090045646,22076 -68041,O=C(CCC(=O)Nc1ccccc1)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.13137448,19423 -68059,COCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)o1,0,0.10269109,21354 -68062,CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.17101723,16381 -68067,C=CCN(CC=C)C(=S)NC(=O)Cc1cccc2ccccc12,0,0.25013348,11247 -68079,O=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccccc1,0,0.13336302,19273 -68081,CCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.23908547,11846 -68086,COc1ccc(OC)c(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.33054772,7735 -68097,Nc1[nH][nH]c(=O)c1N=Nc1cccc(Cl)c1,0,0.45185345,4465 -68098,Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.7682446,635 -68106,O=C(O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.42676908,5004 -68111,O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(O)cc1,0,0.056320537,23296 -68135,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.3999846,5663 -68144,O=C(O)C1CCCCC1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.21521871,13317 -68146,COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)=O)cc1OC,0,0.22344948,12814 -68154,CCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.42086557,5130 -68160,CC(CC(=O)O)n1nnc2ccccc21,0,0.1095046,20906 -68166,C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.07328332,22808 -68168,COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.24944636,11294 -68178,NC(=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1,0,0.5201788,3228 -68190,COc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1,0,0.31685856,8226 -68195,CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(C)cc3)sc2c1,0,0.5065396,3449 -68199,CCCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.17076947,16398 -68244,COc1ccc2[nH]c(=O)cc(C(=O)O)c2c1,0,0.1170976,20411 -68284,O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1,0,0.35389337,7005 -68292,Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(C)c1,0,0.19432317,14674 -68355,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11552066,20513 -68357,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.0918664,21986 -68360,COc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC,0,0.28250074,9593 -68362,Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(O)c1,0,0.6096539,2024 -68378,NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.34391606,7298 -68379,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)c2c1,0,0.79711336,470 -68381,Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccncc3)c3ccccc32)cc1,0,0.31234682,8404 -68387,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(O)c1,0,0.74451905,807 -68404,COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1,0,0.20994446,13608 -68417,CCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S,1,0.67377263,1355 -68441,Nc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1,0,0.72283995,962 -68456,CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.22796701,12516 -68458,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)cccc2C)c1,0,0.32715416,7837 -68464,Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1,0,0.28805193,9345 -68473,Cc1ccc(NC(=O)CNC(=O)OCc2ccccc2)cc1C,0,0.17398292,16149 -68479,C=CCC(O)(CC=C)C(C)N,0,0.3085046,8536 -68497,CC(C)C1Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.3584502,6840 -68505,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.24020235,11790 -68508,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl,0,0.477555,3985 -68512,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.22130802,12936 -68523,Cc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.3463875,7218 -68533,Cc1ccnc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1,0,0.3244853,7931 -68563,O=C(Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.20045207,14243 -68575,CN(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,0,0.20279594,14073 -68585,CCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.15315704,17734 -68586,COCCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.3249431,7917 -68607,Cc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.19134241,14899 -68621,CCn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.21362749,13393 -68622,CCOc1cc(C=O)cc(Br)c1OCC(N)=O,0,0.44753754,4581 -68636,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OC)cc1OC,0,0.36640713,6585 -68655,Cc1ccc(C)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.3155817,8279 -68672,Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1,0,0.27798644,9831 -68690,Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C,0,0.23714782,11958 -68695,Cn1c(C(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.4677909,4158 -68699,CCc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)s1,0,0.6972322,1169 -68737,CNS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O,0,0.4118553,5341 -68742,CN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(F)cc1,0,0.09208513,21973 -68748,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCC2C(=O)O)cc1,0,0.06561271,23058 -68758,Cc1c(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.07420444,22773 -68777,CCOc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1,0,0.14700803,18188 -68785,O=C(c1ccc(F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.5047742,3481 -68798,CCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.0905164,22051 -68858,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1,0,0.23897915,11853 -68864,CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1,0,0.1633425,16904 -68870,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1Cl,0,0.76207435,682 -68890,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)CC1,0,0.22774507,12525 -68894,Cc1cccc(OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1C,0,0.17540307,16044 -68931,S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl,0,0.43680993,4789 -68946,COC(=O)c1cc(C(=O)NC(C)(C)CC(C)(C)C)cc([N+](=O)[O-])c1,0,0.19118164,14911 -68958,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/O)cc1,0,0.44181985,4682 -68968,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1,0,0.15313618,17735 -68973,CC(C(=O)NCC1CCCO1)c1ccc([N+](=O)[O-])cc1,0,0.11501589,20552 -68979,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2F)N3)cc1,0,0.18297143,15525 -68990,C=CCN(CC=C)CCOc1ccc(C)cc1[N+](=O)[O-],0,0.37072894,6454 -68992,COc1cccc2cc(-c3ccccc3)c(=O)oc12,0,0.66988957,1381 -69002,Cc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1,0,0.24206805,11689 -69005,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1,0,0.45002016,4511 -69025,CCNS(=O)(=O)c1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1,0,0.14315315,18505 -69033,Cc1ccccc1OCC(O)CN1CCCCC1,0,0.23508495,12066 -69047,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1,0,0.5243754,3155 -69070,COc1ccccc1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1,1,0.20184231,14133 -69075,O=C(O)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1,0,0.42301536,5072 -69142,CCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.16683683,16679 -69161,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,0,0.25893116,10781 -69181,Cc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1,0,0.20761243,13750 -69185,O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCCC1,0,0.09225067,21962 -69192,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.12712671,19738 -69215,COc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.24766892,11383 -69224,CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O,0,0.34679693,7210 -69228,C=CCSc1nc(C)c(CCCC)c(=O)[nH]1,0,0.1852122,15348 -69233,CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1,0,0.24151266,11729 -69239,CCOC(=O)C(C)Oc1cc(Cl)c(C=O)cc1OC,0,0.4967944,3636 -69250,CCOCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,0,0.5854815,2317 -69254,Cc1cccc(C)c1NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.5422166,2885 -69260,COC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1,0,0.23168288,12277 -69298,Cn1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2ccccc2c1=O,0,0.4779201,3974 -69307,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl,1,0.5429653,2877 -69375,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)cc1,0,0.15763004,17364 -69386,O=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.23976615,11811 -69392,CCC(CC)C(=O)NCc1ccc(OC)cc1,0,0.15771739,17356 -69398,Cc1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.1372901,18982 -69419,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1,1,0.9445183,26 -69458,COc1ccc(C(=O)CSc2nnnn2C)c(OC)c1,0,0.20987946,13612 -69460,CCOc1ccc(CNc2cccc(SC)c2)cc1,0,0.43355653,4859 -69480,Cc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)c(C)c1,0,0.39449432,5812 -69509,COc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.13346654,19261 -69536,COCC(=O)Nc1ccc(OC)c(Cl)c1,0,0.20202422,14117 -69560,COc1ccc(CNC(=O)/C=C/c2ccco2)cc1OC,0,0.13577268,19105 -69597,CCCCN(CCCC)CCCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1,0,0.27114275,10165 -69615,O=Cc1c(C(=O)O)n(Cc2ccccc2Cl)c2ccccc12,0,0.543518,2863 -69627,NS(=O)(=O)c1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.13666467,19036 -69635,COc1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1,0,0.35054454,7103 -69642,Cc1ccc(C2CCN(C(=S)Nc3cccc(C)c3)C2)cc1,0,0.38217726,6126 -69661,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.38401294,6082 -69667,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccc1O,0,0.3448306,7266 -69669,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-],0,0.18293753,15527 -69679,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccc(Br)cc1,0,0.17434055,16122 -69684,COCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.28284198,9580 -69691,c1ccc(COc2ccccc2CNc2nn[nH]n2)cc1,0,0.20810801,13723 -69694,CSc1ccccc1C(=O)Nc1cc(C)ccc1C,0,0.2717379,10135 -69700,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.21125138,13515 -69727,Cc1c(C(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-],0,0.26488352,10477 -69736,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.3110055,8449 -69752,CCN(CC)CCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.19047844,14964 -69763,Cc1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C,0,0.18395972,15444 -69779,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccccc1C,0,0.73574394,867 -69804,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.18054023,15706 -69813,CCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.14139174,18658 -69849,CCC(CC)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1,0,0.10789103,21022 -69861,COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccccc1,0,0.18288527,15532 -69862,CCCC(=O)Nc1cc(OC)c(C(=O)OC)cc1Cl,0,0.21398304,13371 -69871,C/C(=N\N=C1/NC(=O)C(C)S1)c1ccco1,0,0.19428658,14678 -69879,CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.15814888,17308 -69899,CC(C)(C)CC(C)(C)NC(=O)c1ccc2snnc2c1,0,0.10805264,21009 -69910,O=C(Nc1ccc(F)c(Cl)c1)Nc1cnccn1,0,0.26703146,10382 -69915,COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c(Br)c(OC)c1OC,0,0.6155353,1946 -69930,Cc1ccccc1N=CC1=C(O)c2ccccc2C1=O,0,0.80103105,455 -69935,CCC(C)NC(=S)Nc1ccc(F)cc1,0,0.16850622,16556 -69975,CCC(C)(C#CCN1CCCCC1)OC(C)=O,0,0.2049109,13927 -69976,COCc1c(N)c(C)nc(Cl)c1C#N,0,0.4104451,5380 -69977,COc1ccccc1C(=O)Nc1sc(C(=O)N2CCCC2)c(C)c1C#N,0,0.4685743,4150 -69997,CCOc1cc(CNn2c(C)nnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.23937638,11835 -70019,Fc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.35632527,6913 -70049,CCc1ccccc1NC(=S)N(CCc1ccncc1)C(C)C,0,0.25099295,11191 -70051,Cc1ccc(C2CCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.2922657,9168 -70056,CCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.1892944,15045 -70057,CCOc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1,0,0.8218741,349 -70066,CCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1,0,0.153275,17721 -70070,CCOC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1,0,0.3287235,7780 -70093,CCc1ccccc1NC(=S)N1N=CCC1c1ccccc1,0,0.34660968,7214 -70118,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1,0,0.4219535,5097 -70119,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cn(C)nc2C)C1,0,0.23625234,12007 -70126,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.3585719,6835 -70172,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,0,0.39763054,5729 -70174,CCN1C(=O)N(CC)C2C1N(CO)C(=O)N2CO,0,0.24166952,11718 -70182,Cc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.078633934,22638 -70195,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14657399,18216 -70200,Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.28020746,9715 -70211,CCCOc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.43687844,4786 -70213,CN1CCC(OC(=O)Cc2ccc(Cl)cc2)CC1,0,0.2757416,9922 -70218,Cc1cc(OCC(=O)N(C)C2CCCCC2)ccc1Cl,0,0.22147048,12926 -70245,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1,0,0.061969053,23159 -70253,Cc1cc(C)cc(NC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.14112723,18680 -70255,Cc1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C,0,0.29463786,9085 -70259,Cc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.21961758,13037 -70270,O=C(O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.15615943,17490 -70281,COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCCC3)cc2c1,0,0.2609584,10666 -70293,Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,0,0.43578205,4816 -70323,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC(C)C)C2)cc1,0,0.1338297,19240 -70334,O=C(O)c1cccc(N=NN2CCOCC2)c1,0,0.1117626,20759 -70348,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.28452316,9505 -70360,NS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccs2)c1,0,0.39913395,5686 -70389,Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.1600715,17163 -70398,CCc1nc(C)cn1S(=O)(=O)c1cc(F)ccc1OC,0,0.32660365,7852 -70408,CC1CCCCN1C(C(=O)O)c1ccccc1,0,0.17924851,15792 -70409,Cc1nnnn1-c1ccc(CC(=O)O)cc1,0,0.12030306,20182 -70410,Cc1c(C)n(CCC(=O)O)c2ccccc12,0,0.21857834,13094 -70411,CCCCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O,0,0.17962882,15770 -70431,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.27222422,10105 -70437,COc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)O)cc(OC)c1OC,0,0.4363219,4804 -70468,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccccc2C)cc1,0,0.26581168,10437 -70477,O=c1[nH]c(=S)[nH]c(O)c1C(c1ccccn1)c1c(O)[nH]c(=S)[nH]c1=O,0,0.49987045,3570 -70481,CCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O,0,0.40073216,5628 -70490,COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC(=O)c1ccncc1,0,0.2737669,10023 -70492,Cc1nnc(SCc2ccccc2)[nH]c1=O,0,0.120019466,20206 -70501,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(C)C)C(=O)O,0,0.3171476,8209 -70514,O=C(O)c1c[nH]c2ccc(F)cc2c1=O,0,0.08285382,22437 -70530,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.5252597,3138 -70544,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1,0,0.34618875,7224 -70564,O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1,1,0.8931722,101 -70570,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc(O)c3)sc2c1,1,0.89015925,111 -70581,Cc1ccc(O)c(CNc2cccc3cccnc23)c1,0,0.7231691,957 -70591,CCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1,0,0.1446727,18378 -70594,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.1531071,17738 -70603,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.30181542,8792 -70607,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.08520153,22313 -70614,CCN(CC)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1,0,0.19565074,14575 -70635,COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2,0,0.2461812,11472 -70642,CCCn1nnnc1NCc1c(F)cccc1Cl,0,0.25284314,11080 -70645,CC(C)(CO)NCc1cccs1,0,0.25188944,11146 -70651,NCc1ccc2[nH]c(=O)[nH]c2c1,0,0.15143378,17870 -70656,COc1cc(S(=O)(=O)N(Cc2ccccc2)CC2CCCO2)ccc1-n1cnnn1,0,0.21724637,13175 -70688,OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCC2,0,0.34750807,7185 -70689,COc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2CCCC3)cc1,0,0.579437,2398 -70737,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1,0,0.12393471,19933 -70740,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)c(C)c2)n1,0,0.15501131,17578 -70745,CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1,0,0.29010177,9248 -70748,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12,0,0.19607602,14541 -70780,O=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.15100262,17906 -70789,Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-],0,0.15774304,17351 -70797,CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.13664071,19037 -70821,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C1,0,0.47900885,3956 -70822,Cc1sc(NC(=O)C2CC(Cl)=CCC2C(=O)O)c(C#N)c1C,0,0.40186268,5592 -70836,N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O,0,0.1945989,14652 -70844,Cc1ccc(C(=O)Nc2nnc(C)s2)cc1,0,0.13503404,19163 -70851,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)cc1OC,0,0.11646207,20448 -70865,CCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCc1ccco1,0,0.17020941,16435 -70868,CC(Nn1cnnc1)c1cc(Cl)ccc1O,0,0.23242462,12220 -70914,COc1ccc(S(=O)(=O)Nc2cccnc2)c(Cl)c1Cl,0,0.4092847,5412 -70929,CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1,1,0.4075934,5444 -70939,O=C(CCc1ccccc1)N/N=C/c1cccc(O)c1,0,0.35794327,6856 -70951,Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-],0,0.11432559,20601 -70965,Cc1nnc(SCC(=O)NC2CCCCC2C)s1,0,0.087497346,22216 -70976,CS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.36465368,6634 -70989,Fc1ccc2nc(N3CCOCC3)sc2c1,0,0.2465317,11450 -71002,CN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.48111635,3919 -71022,O=C(NCc1ccco1)c1cccc(C(F)(F)F)c1,0,0.19390637,14711 -71028,O=C(NCCc1ccc(Cl)cc1)c1cnccn1,0,0.20045352,14241 -71064,CC(C)COc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.15667273,17441 -71065,Cc1cc(C)nc(SCCN(C)C)n1,0,0.15153426,17861 -71075,CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.39712575,5738 -71083,COCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.11260532,20716 -71097,CC(=O)Nc1sc2c(c1C#N)CCC(C)C2,0,0.45253223,4449 -71102,CC(NC(=O)CNC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O,0,0.09039254,22059 -71105,COCCNC(=O)CSc1ccc(Cl)cc1,0,0.15100443,17905 -71109,COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(O)c1,0,0.43666467,4792 -71112,CN(C)S(=O)(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.17957848,15772 -71114,O=C(Nc1ccccc1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.1845367,15405 -71115,COc1cccc(CC2(CO)CCCN(S(=O)(=O)N(C)C)C2)c1,0,0.2485395,11340 -71123,COc1cccc(O)c1CN1CCCC(C(=O)c2sccc2C)C1,0,0.28208116,9619 -71155,CC(C)COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.37284008,6394 -71172,C=CCNC(=S)NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1,0,0.307006,8600 -71194,Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.24355014,11610 -71203,O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(F)cc1,0,0.2936147,9122 -71269,COC(=O)c1cc(NC(=O)CSC2=NCCS2)cc(C(=O)OC)c1,0,0.14089836,18697 -71270,COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-],0,0.21560653,13302 -71274,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1,0,0.15271434,17768 -71275,CCOc1ccccc1NC(=O)C(C)CC,0,0.14925715,18021 -71300,Cc1c(-c2nc(-c3cccnc3)no2)cccc1[N+](=O)[O-],0,0.22875081,12483 -71301,Cc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,1,0.9091725,68 -71303,S=C(c1ccc(-c2ccccc2)o1)N1CCCCC1,0,0.3521622,7059 -71315,CN(C)C(=O)CC12CC3CC(C1)CC(CC(=O)N(C)C)(C3)C2,0,0.1504097,17949 -71347,C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C,1,0.8016829,449 -71354,CCOc1cc(C(=O)NC)cc(Br)c1OC,0,0.30994892,8477 -71378,COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3OC)n2)c(OC)c1,0,0.78459924,529 -71415,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.28505245,9491 -71418,C=CCN1CCN(C(c2ccccc2OC)c2nnnn2C(C)(C)C)CC1,0,0.11573865,20499 -71426,Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.37719053,6273 -71441,CCOc1ccc(N(CC(=O)NN=C2CCCC2)S(C)(=O)=O)cc1,0,0.13993755,18770 -71450,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.201665,14150 -71455,COCCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.08523264,22309 -71460,CN(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.35019293,7111 -71462,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3C)ccc21,0,0.2834374,9553 -71467,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.17198876,16300 -71480,Cc1nc(N(C)C)c2sc(=S)n(-c3ccccc3)c2n1,0,0.58665353,2297 -71493,O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31,0,0.19219439,14852 -71495,C=CCN1C(=O)CN=C1Nc1ccc(F)cc1,0,0.18744455,15170 -71507,CCCS(=O)(=O)N1CCN=C1SCc1ccc(C)cc1,0,0.21458365,13341 -71520,O=C(O)CCCCCNCc1c(Cl)cccc1Cl,0,0.22548436,12669 -71538,COc1cc(CO)c(Br)cc1OCC(=O)Nc1ccccc1C,0,0.4477188,4573 -71544,COc1cccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)c1,0,0.5499047,2772 -71555,Cc1cc(C)cc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.37298146,6391 -71558,CCCN(CCC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.21038458,13582 -71596,CCCCSc1nc2ccccc2[nH]1,0,0.26378277,10531 -71601,CCOc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.24529846,11530 -71603,CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)c(OC)c3)c2c1C,0,0.7864997,518 -71628,Cc1ccc(CS(=O)(=O)CCC(=O)O)cc1,0,0.13991535,18772 -71632,CCOC(=O)CC(=O)CSc1nc2ccc(OC)cc2cc1C,0,0.32514217,7907 -71650,Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1,1,0.851305,233 -71663,O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.14993715,17978 -71664,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1,0,0.17943652,15781 -71678,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccco1,0,0.35387933,7007 -71686,O=C(Cc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.22428124,12758 -71726,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.12897913,19583 -71729,COc1ccc(OC)c(-n2c(-c3cccc(C)c3)n[nH]c2=S)c1,0,0.41593686,5248 -71730,COc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl,0,0.39799923,5715 -71741,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1OC,0,0.3098277,8484 -71742,O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.08191315,22488 -71753,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.16985609,16459 -71762,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccccc1,0,0.21870111,13086 -71775,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1,1,0.51999176,3229 -71805,CCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1,1,0.7146687,1037 -71812,CC(C)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16012938,17159 -71814,COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1O,0,0.69945896,1152 -71818,COc1cccc(/C=C/c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1,0,0.81322795,397 -71847,Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccccc1,0,0.4742393,4042 -71875,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.472031,4086 -71882,CCN1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.19780861,14428 -71892,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.23573141,12033 -71916,NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)ccc1Cl,0,0.25634536,10912 -71930,O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H]1C[C@@H]1c1ccccc1,1,0.70084053,1142 -71956,O=[N+]([O-])c1c(Nc2ccccc2O)cc(N2CCOCC2)c2nonc12,0,0.5461715,2821 -71965,CC/C(=N\NC(=S)Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.27418563,10005 -71976,COc1ccc(Nc2nc(-c3ccc(OC)cc3)c(CCC(=O)O)s2)cc1,0,0.731739,894 -71989,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4c[nH]c(=O)[nH]c4=O)cc3C2=O)c1,0,0.25006315,11252 -71993,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CSC1=NCCS1,0,0.68203324,1271 -72055,COc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.4163552,5240 -72078,CN(C)C(=O)c1cc([N+](=O)[O-])ccc1O,0,0.24122019,11740 -72100,CCC(C)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.098212905,21647 -72109,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3c[nH]c(=O)[nH]c3=O)cc2C1=O,0,0.108543284,20969 -72124,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1CCCC1,0,0.50462097,3485 -72137,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Cl)cn1,0,0.20336552,14031 -72138,COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1ccsc1=N,0,0.12972373,19539 -72149,NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1,0,0.61482453,1954 -72150,COc1ccc(CNCC(=O)Nc2sccc2C#N)cc1,0,0.37370604,6368 -72171,COCCNC(=O)C(C)OC(=O)C1=Cc2ccccc2OC1,0,0.14020976,18750 -72177,COc1ccc(CC(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.1592047,17225 -72180,COc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1F,0,0.19100018,14925 -72181,NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.12109612,20125 -72186,Oc1c(Cl)cc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1,1,0.796578,473 -72229,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1Cl,0,0.6107655,2002 -72275,Cc1cccc(S(=O)(=O)NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1,0,0.7582445,708 -72286,O=C(O)/C=C/C(=O)NCc1ccccn1,0,0.04631698,23437 -72293,Cc1cc(-c2nnc(CCC(=O)NC(C)c3ccccc3Cl)o2)no1,0,0.19306923,14787 -72295,COC(=O)c1ccc(CN2CCC(CO)(Cc3ccc(OC)cc3)CC2)cc1,0,0.4581156,4333 -72301,COc1ccc(NC(=O)Nc2ccc(CC(=O)O)cc2)cc1,0,0.20735271,13770 -72325,CCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1,0,0.3149201,8306 -72331,CCCCc1nnc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.24224201,11676 -72350,C=CCN1C=Nc2cccc3cccc1c23,0,0.2768918,9876 -72351,COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1OC,0,0.5886552,2277 -72395,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.27630192,9902 -72404,Cc1ccccc1CSCCNC(=S)Nc1ccccc1,0,0.3212445,8051 -72412,COc1cccc(OC)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.17640136,15979 -72415,FC(F)Oc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.21841192,13102 -72422,O=C(CSc1n[nH]c(-c2ccncc2)n1)c1cccc([N+](=O)[O-])c1,0,0.21884982,13075 -72432,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1OC,0,0.06886762,22967 -72443,COc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,0,0.2589505,10779 -72449,O=Cc1cn(-c2ccccc2)nc1-c1cccnc1,0,0.5286504,3090 -72456,CC(C)(C)c1nc2scc(-c3ccc(Br)cc3)c2c(=O)o1,0,0.79948163,459 -72462,Cc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.35973284,6796 -72474,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F,0,0.19470035,14641 -72477,COc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.54323304,2871 -72478,CCOc1cccc(NC(=O)/C(C#N)=C\c2cccnc2)c1,0,0.51569116,3291 -72490,COc1ccc(CNC(=O)CSCC(=O)Nc2ccccc2)cc1,0,0.14213684,18596 -72493,CCCCNC(=S)NC(C)(C)CO,0,0.23516399,12059 -72506,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1C,0,0.4261246,5019 -72519,COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.32796764,7812 -72524,CC(C)CCOc1ccccc1C(N)=O,0,0.24221453,11678 -72525,Cc1ccc(N2CCN(/N=C/c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.4856386,3850 -72526,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1,0,0.4163576,5238 -72565,CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12,0,0.49893096,3590 -72566,Cc1ccc(N2CCN(/N=C/C(Cl)=C/c3ccccc3)CC2)cc1,0,0.59938693,2137 -72567,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O,0,0.61885124,1900 -72568,O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.14449015,18390 -72576,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1,1,0.86197627,194 -72592,Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1,0,0.3585509,6836 -72626,Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1C,0,0.6012396,2116 -72641,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C,0,0.20014602,14268 -72675,O=C(O)CNS(=O)(=O)c1ccc(C2CCCCC2)cc1,0,0.15067849,17930 -72683,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O,0,0.10338683,21317 -72685,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1,0,0.6387608,1686 -72688,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2Cl)c1,0,0.194798,14630 -72704,Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)no1,0,0.17296736,16228 -72707,Cc1ccc(N(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C,0,0.13786061,18927 -72731,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.21221557,13458 -72740,Cc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1,0,0.6761662,1329 -72746,CC(C)(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.198759,14357 -72749,O=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1,0,0.098784454,21606 -72773,Cc1cc(C)cc(N(C(C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.1274049,19717 -72776,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.2742746,10001 -72779,Oc1cccc(C(O)CNCc2ccc(-c3ccccc3)cc2)c1,1,0.7511402,753 -72784,CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1,0,0.1279472,19671 -72798,COc1ccc(Cl)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.14675018,18203 -72801,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC(C)C)S(C)(=O)=O,0,0.082162075,22477 -72813,COc1ccc(S(N)(=O)=O)cc1N(C)S(=O)(=O)c1ccccc1,0,0.3079696,8556 -72833,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccccc1,0,0.4415093,4692 -72836,CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.157246,17395 -72854,CCn1ccc(C(=O)Nc2cccc(Cl)c2)n1,0,0.2879539,9351 -72857,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.26208085,10609 -72863,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.2804258,9706 -72865,CCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24946623,11293 -72875,CCC(CC)NC(=O)Nc1ccc(OC)cc1,0,0.2097995,13619 -72880,O=C(CC1(O)C(=O)Nc2ccccc21)c1cccc(-n2cccc2)c1,1,0.3812801,6161 -72897,O=C(CCc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.19216485,14853 -72916,Clc1ccccc1CSC1=NCCN1,0,0.27965137,9737 -72921,O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCOCC1,0,0.18829402,15110 -72928,CCOc1ccc(C(=O)NCCO)cc1,0,0.17736475,15911 -72929,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)c1ccc(Br)cc1,0,0.4916489,3731 -72948,CCOc1ccccc1NC(=O)NCc1cccnc1,0,0.18243578,15564 -72975,Cc1cc(Br)cc2c1NC(=O)C2(O)CC(=O)c1ccco1,0,0.48700655,3822 -72977,CC(=O)c1ccc(OCCOc2ccc(Cl)c3cccnc23)cc1,0,0.72966856,907 -72978,CCn1cc(C(C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1,0,0.14012125,18757 -72980,O=C1CC(NCC2CCCO2)C(=O)N1c1ccc(F)cc1,0,0.1780239,15867 -73038,C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1,0,0.13224168,19357 -73095,CCN(CC)C(=O)Oc1cc(OC)cc(OC)c1C=O,0,0.24861087,11336 -73097,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.48444203,3869 -73099,COCCCNC(=S)NNC(=O)C1CC1c1ccc(C(C)(C)C)cc1,0,0.24675296,11429 -73112,CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.29503933,9071 -73116,COC(=O)COc1ccc(-n2cnnn2)cc1,0,0.13270874,19322 -73134,CC(C(N)=O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.16684902,16677 -73174,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1cccc([N+](=O)[O-])c1,0,0.07516677,22737 -73179,CCCc1cc(=O)n2[nH]c(NCc3ccc(OC)c(OC)c3)nc2n1,0,0.21779075,13142 -73247,COc1ccccc1NC(=O)Nc1cnccn1,0,0.14646016,18228 -73253,OCCCCNCc1cc(Br)ccc1OCc1ccccc1,0,0.50312513,3513 -73273,CC(=O)c1ccc(NC(=O)Nc2ccncc2)cc1,0,0.15382724,17674 -73275,CCN1CCN(C(=S)Nc2ccc(C(C)=O)cc2)CC1,0,0.18056352,15705 -73276,Cc1ccccc1/C(N)=N/OC(=O)c1ccc(F)cc1,0,0.36261985,6706 -73287,CCCCc1nc(NCCO)c(C#N)c2c1CCCC2,0,0.54457766,2848 -73311,Cc1ccc(C)c(NC(=O)CSc2c(C)n[nH]c2C)c1,0,0.36933205,6496 -73313,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCC1,0,0.45222425,4457 -73315,CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1,0,0.108582996,20962 -73322,CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.2717299,10136 -73352,COc1ccc([N+](=O)[O-])cc1CSc1ccccn1,0,0.301816,8791 -73376,O=C(Nc1ccc(F)cc1F)NC1CC1,0,0.12472565,19882 -73380,COc1cccc(NC(=O)NC2CCCCC2C)c1,0,0.17528865,16054 -73400,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OCC)cc1,0,0.19842832,14382 -73403,CCCNC(=O)c1cccc(COc2ccccc2OC)c1,0,0.21619089,13260 -73409,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C)c1,0,0.36383995,6670 -73410,CCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)CC3,0,0.5739307,2471 -73427,OC(COc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.40321857,5552 -73435,COCCNS(=O)(=O)c1cc(OC)ccc1OC,0,0.2329009,12187 -73440,CC(C)c1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.21692039,13201 -73449,O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1,0,0.41578344,5255 -73452,Cc1ccccc1NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.24927992,11303 -73457,COc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(OC)cc1Cl,0,0.2958743,9038 -73459,O=S(=O)(c1ccc(Cl)cc1)n1cccn1,0,0.21474376,13335 -73461,Oc1c(Cl)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1,1,0.9490812,19 -73475,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)cc1,0,0.21603242,13274 -73497,CCOc1ccc(OCC(=O)Nc2nccs2)cc1,0,0.17117415,16366 -73504,CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,0,0.42635491,5013 -73505,O=C(c1cccs1)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.26661456,10399 -73506,O=C(NCc1ccncc1)c1cc(F)c(F)cc1Cl,0,0.08257836,22454 -73507,CCNC(=O)c1ccccc1CCc1ccccc1,0,0.18941095,15039 -73509,CCC(=O)Oc1ccc(NC(=O)c2ccco2)cc1,0,0.21602924,13275 -73527,CCCCc1ccc(NC(=S)NCc2ccccc2OC)cc1,0,0.44159815,4690 -73541,COC(=O)Cc1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.26312137,10563 -73545,Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12,0,0.9097321,67 -73553,COC(=O)Cc1ccc(NC(=S)Nc2ccccn2)cc1,0,0.17491652,16069 -73584,CCC(=O)N1CCc2ccccc2C1C#N,0,0.23028909,12375 -73586,O=C(NCc1ccco1)c1csc2c1CCCC2,0,0.23885964,11858 -73587,CCc1cccc2c1NC(=O)C2(O)CC(=O)c1cccs1,0,0.22894573,12472 -73622,CCOCCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,0,0.1427621,18540 -73628,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(N)c1,0,0.5967596,2167 -73630,COc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1,0,0.2677273,10346 -73664,COc1ccc(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c(OC)c1,0,0.30039656,8851 -73674,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(F)cc3F)CC2)cc1,0,0.35221338,7057 -73680,COc1cc(Cl)c(C)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.44466713,4625 -73686,Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1,0,0.153449,17707 -73699,COc1ccc(NC(=O)Nc2ccncc2)c(OC)c1,0,0.16494459,16800 -73714,CCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1,0,0.19915856,14334 -73716,COc1ccc(OC)c(NC(=S)NCc2ccccc2OC)c1,0,0.42744535,4993 -73727,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.08211406,22479 -73752,Fc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.19919366,14332 -73756,COc1ccc(Cl)cc1C(=O)Nc1ccc(Br)c(C)n1,0,0.50899494,3403 -73787,COc1cccc(C(C)NC(=O)Nc2cc(Cl)ccc2OC)c1,0,0.2747262,9972 -73800,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(C)c(C)o1,0,0.38973588,5934 -73868,CCSCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1C,0,0.14566223,18288 -73877,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3)nc2n1,0,0.072915904,22821 -73890,OC1CCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)CC1,0,0.23405053,12118 -73900,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(C)c1,0,0.31083757,8456 -73904,OCCNCc1cccc2ccccc12,0,0.2511168,11182 -73935,CSc1ccccc1C(=O)N1CCc2ccccc2C1,0,0.24528956,11532 -73985,Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1C,0,0.5292679,3083 -73992,CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12862429,19614 -73997,COc1cccc(OCC(Cn2c(C)nc3ccccc32)OC(C)=O)c1,0,0.24684237,11425 -74020,O=C(NCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.14265394,18552 -74025,O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc2c(c1)OCO2,0,0.1760302,15999 -74057,Cc1ccccc1NC(=O)NC(C)(C)CC(C)(C)C,0,0.2131512,13411 -74072,CCC(C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.4569517,4355 -74077,CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.25800255,10822 -74078,CNCc1cc(Cl)cc(OC)c1OC(C)C,0,0.38625297,6025 -74083,Fc1ccc(COc2ccccc2CNc2nn[nH]n2)cc1,0,0.24373429,11597 -74088,CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1,0,0.33180997,7691 -74090,O=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.38758016,5999 -74098,CCNC(=O)Nc1ccc(OC)cc1OC,0,0.12371936,19944 -74109,COC(=O)c1cc(-c2cccs2)[nH]n1,0,0.18140157,15643 -74111,CC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1,0,0.15684517,17428 -74113,O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.41771483,5203 -74119,CN(C)C(=S)c1ccc(N(C)C)cc1,0,0.25888705,10784 -74138,CN(c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1)S(=O)(=O)c1ccccc1,0,0.3478827,7170 -74170,Clc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1,0,0.7563387,722 -74192,CCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.42416254,5049 -74199,O=C(NCCc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.20426922,13964 -74215,CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.15001437,17975 -74217,COc1cc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl,0,0.31838918,8164 -74226,CC1(C)CC(=O)c2cc(NC(=O)c3ccc(F)cc3)c(=O)oc2C1,0,0.3319283,7687 -74228,CC(O)CNCCCOc1ccccc1OCc1ccccc1,0,0.35211092,7062 -74230,CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.35544613,6940 -74287,COc1ccc(CSCCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.4027432,5564 -74293,CCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.2692008,10277 -74301,CC(O)CNCCCOc1cccc(C(F)(F)F)c1,0,0.24707758,11411 -74313,CC(C)(C)c1ccc(OC(=O)N2CCCCC2)cc1,0,0.28522393,9480 -74323,COc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.25963774,10729 -74326,Cn1c(=O)c2[nH]c(N3CCN(c4ccccc4)CC3)nc2n(C)c1=O,0,0.29339033,9127 -74342,COc1ccccc1N1CCN(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)CC1,0,0.17140742,16353 -74350,Cc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.13543978,19135 -74376,Nc1ncnc(Oc2ccccc2F)c1[N+](=O)[O-],0,0.40167913,5596 -74378,CC(O)CNCCOc1cccc(Oc2ccccc2)c1,0,0.32545584,7894 -74379,O=C(CN1CCOCC1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.11141516,20787 -74391,CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.45685616,4358 -74398,S=C(NCc1ccccc1Cl)Nc1ccccc1Cl,0,0.44862446,4544 -74403,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1,0,0.25206026,11135 -74422,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(Br)c1,0,0.27317053,10063 -74463,COc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1,0,0.364774,6626 -74473,Cc1ccc(C(=O)NCCc2cccs2)cc1,0,0.18595664,15290 -74490,COC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.24409853,11577 -74505,Cc1ccc(Cl)cc1N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.43895954,4740 -74522,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.21139634,13506 -74545,O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O,0,0.27240992,10094 -74555,Cc1c(O)ccc2c(=O)c(-c3nncn3-c3ccccc3)coc12,0,0.468105,4155 -74566,COC(=O)c1ccccc1NC(=O)NC1CC1,0,0.10836262,20988 -74567,CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.20016478,14266 -74619,CCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21,0,0.10668077,21090 -74622,CC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.42231673,5090 -74644,COc1cc(NC(=O)c2ccnn2C)c(OC)cc1Cl,0,0.30463234,8690 -74645,COc1ccc(NC(=O)Nc2ccccc2F)cc1Cl,0,0.31635946,8256 -74674,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc(C)n1,0,0.54422194,2854 -74683,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccnc1,0,0.44486228,4620 -74697,COCc1cccc(NC(=O)CCc2ccccc2)c1,0,0.26519713,10463 -74699,NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.19320755,14770 -74700,COc1ccccc1CNS(=O)(=O)N(C)C,0,0.18296278,15526 -74716,CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-],1,0.62683773,1811 -74721,CCOC(=O)c1c(NC(=O)/C=C\C(=O)O)sc(C)c1-c1ccccc1,1,0.7529288,739 -74724,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCC2,0,0.29298013,9146 -74745,Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cs1,0,0.30232823,8772 -74751,COc1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1OC,0,0.422711,5076 -74757,O=C(NNC(=S)NC1CCCCC1)c1ccccc1Cl,0,0.2250536,12701 -74774,COCCNC(=O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.07134031,22887 -74787,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.2236294,12797 -74793,CCOC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C,0,0.6642315,1441 -74798,CCOc1ccc(NC(=O)CNC(=O)c2cccs2)cc1,0,0.14935815,18013 -74808,CCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC,0,0.5785322,2414 -74822,COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)cc1OC,0,0.63703954,1703 -74824,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1,0,0.31942624,8126 -74828,Cn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1,0,0.18766046,15146 -74852,CC(=O)Nc1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.195803,14564 -74863,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.33893228,7457 -74865,N#CCCn1cc(C(N)=O)c(-c2cccs2)n1,0,0.15605855,17500 -74886,O=C(O)CCC(=O)Nc1ccccc1Oc1ccccc1,0,0.111264266,20803 -74891,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20254311,14090 -74897,CC(=O)Oc1ccc(-c2cccc(C(=O)N(C)c3ccc(O)cc3)c2)cc1,0,0.5801306,2385 -74898,CCCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.2746171,9979 -74901,CNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.35451138,6975 -74947,CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12,1,0.8318575,302 -74983,CCCCNC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.09068133,22046 -74986,CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1,0,0.17603101,15998 -74998,OCCNCCNCc1ccccc1OCc1ccccc1,0,0.32281926,7982 -75035,COC(=O)CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCCC2,1,0.73833907,850 -75045,CCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1,0,0.3152085,8296 -75049,CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)cc2)cc1OC,0,0.70302534,1115 -75051,CCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.31714648,8210 -75083,CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.36752895,6543 -75086,COc1ccccc1OCCNC(=O)C1CCCCC1,0,0.1282858,19641 -75087,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.17443435,16109 -75100,CN1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.25445503,10997 -75114,COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1,0,0.45259717,4448 -75115,COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.07472696,22752 -75127,CN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1,0,0.25507462,10967 -75147,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.19897276,14344 -75148,Cc1cc(NC(=O)Cn2ccc([N+](=O)[O-])n2)no1,0,0.108267374,20996 -75165,c1ccc(Nc2ccc(-n3ccnc3)nn2)cc1,0,0.27184212,10127 -75169,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc(OC)c1O,0,0.5464231,2815 -75178,CCCCn1cnc2cc(C)c(C)cc21,0,0.3385072,7478 -75221,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br,0,0.11073678,20835 -75250,CCOC(=O)N1CCN(C(=O)CN(c2ccccc2)S(C)(=O)=O)CC1,0,0.093729205,21877 -75265,COc1ccc(CCNC(=O)CSCc2c(F)cccc2Cl)cc1OC,0,0.22078954,12969 -75271,CCOc1ccc(S(=O)(=O)NC(C)C)cc1C(N)=O,0,0.11624127,20461 -75287,CC(C)(C)c1ccc(OCCCNC2CCCC2)cc1,1,0.43652588,4796 -75288,CC(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.1588796,17259 -75297,CCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.7432519,811 -75315,Cc1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.11434357,20599 -75357,N#Cc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.13751276,18967 -75365,Cc1ccc(SCC(=O)Nc2nccs2)cc1,0,0.21853626,13095 -75373,O=C1C(=O)N(CC2CCCO2)C(c2ccco2)/C1=C(/O)c1ccc(F)cc1,0,0.16716954,16648 -75376,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccco1,0,0.29470587,9083 -75395,Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1C,0,0.14252578,18563 -75396,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,0,0.6900447,1214 -75412,COc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1,0,0.16596614,16732 -75414,O=C(Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1ccccc1,0,0.29340303,9126 -75428,Cc1cccc(C(=O)Nc2cccc(Br)c2)c1[N+](=O)[O-],0,0.4080347,5437 -75452,O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1,0,0.44447926,4632 -75453,O=C(NCCO)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12,0,0.3726619,6398 -75455,CNC(=S)Nc1ccc([N+](=O)[O-])cc1C,0,0.23296984,12183 -75465,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccncc1,0,0.141706,18633 -75476,CCc1nc(SCc2ccc(Cl)cc2)n[nH]1,0,0.3061109,8628 -75481,CN(C)CCCCOc1ccc(Br)cc1Cl,0,0.3751036,6336 -75487,CCCc1cc2c(cc1NC(=O)c1ccco1)OCO2,0,0.26170817,10627 -75509,O=C(NCc1ccccc1Cl)NC(=O)c1ccccc1,0,0.17505372,16066 -75517,COc1cccc(N2CC(=O)N(c3cccc(OC)c3)CC2=O)c1,0,0.30904627,8510 -75518,CCC(=O)Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.08619554,22276 -75526,COc1cc(NC(=S)N2CCCC(C)C2)cc(OC)c1OC,0,0.13764073,18952 -75558,O=C(Cn1cnc2ccccc21)N1CCc2ccccc21,0,0.2156982,13295 -75570,COc1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.30478546,8676 -75588,Cc1ccc(Cl)cc1NC(=O)C1CCCCC1C(=O)O,0,0.17648388,15975 -75597,CCC(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1,0,0.24185301,11704 -75602,Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl,0,0.18155168,15636 -75610,O=C(O)CCN1C(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2C1=O,0,0.2735188,10034 -75631,OC(CNCc1cccc(Cl)c1)c1ccccc1,0,0.2953537,9058 -75632,NCc1nc(-c2ccc(Cl)cc2)no1,0,0.2221987,12883 -75633,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1OC,0,0.116711915,20435 -75651,Cc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.23440266,12098 -75664,Cc1cc(C)c(NC(=O)NC(=O)C(Cl)(Cl)Cl)c(C)c1,0,0.38065296,6185 -75670,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.37170982,6430 -75673,O=C(NCc1ccco1)C(=O)c1c[nH]c2ccccc12,0,0.20643528,13831 -75691,COC(=O)c1cccc(NC(=S)NCc2ccc(F)cc2)c1,0,0.3195909,8117 -75749,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.19809899,14406 -75756,CCc1ccc(NC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.26732802,10368 -75769,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.2820513,9620 -75772,CCN(CC)c1ccc(O)c(C=Nc2ccc(C)c(C)c2)c1,0,0.7824427,542 -75804,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.8291221,318 -75813,CCc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.51165396,3356 -75820,COc1ccc(Cl)cc1NC(=S)NNC(=O)CC(C)C,0,0.33089,7721 -75831,COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.1835512,15484 -75851,COC(=O)c1ccc(OCCCCN2CC(C)OC(C)C2)cc1,0,0.24345301,11615 -75852,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.16479862,16807 -75856,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1Cl,0,0.2666151,10398 -75860,COc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl,0,0.51040834,3377 -75879,Cc1cccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.28311157,9566 -75880,COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O,0,0.2985196,8933 -75918,COCCn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.7555076,725 -75923,COc1ccccc1C/C(N)=N/OC(=O)COc1cccc(C)c1C,0,0.22364497,12796 -75930,CCC(C)NCCOCCOc1ccc(Cl)cc1Br,0,0.2298075,12409 -75954,CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.5483317,2790 -75966,Cc1ccc(OCC(=O)NCCO)c(Br)c1,0,0.15189661,17829 -75975,CC1=NN(C(C#N)c2ccccc2C)C(C)(C)C1,0,0.23356056,12155 -75987,CCN(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.048270594,23418 -75995,Cc1ccc(C)c(NC(=S)Nc2ncccc2C)c1,0,0.36381438,6672 -76000,CC1=NN(C(C#N)c2ccc(F)cc2)C(C)(C)C1,0,0.27218908,10109 -76024,CCC(CC)NC(=O)Nc1ccccc1C,0,0.14513898,18328 -76039,COc1ccccc1OCCn1c(=O)oc2ccc(C)cc21,0,0.38833782,5966 -76047,CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1,0,0.70417035,1108 -76061,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.23184632,12263 -76077,CCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.16011532,17161 -76089,O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.20381543,13998 -76118,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1C(=O)N1CCOCC1,0,0.121253274,20116 -76123,COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)cc4)cc3)CC2)cc1,0,0.287475,9376 -76129,CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1,0,0.5286602,3089 -76155,CCc1nnc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)s1,0,0.41751447,5207 -76163,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1F)c1cccs1,0,0.2471487,11408 -76167,COc1ccc(OC)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.38622376,6026 -76174,CNC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N,0,0.37034607,6465 -76182,CC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14737687,18151 -76205,Cc1c(O)c2ccccc2oc1=O,0,0.38838476,5963 -76206,CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1,0,0.50692034,3442 -76242,COc1ccc(C(=O)NNC(=O)CSc2ccccc2)cc1,0,0.117929615,20355 -76246,C/C=N\NC(=O)COc1cc(C)ccc1C,0,0.24154493,11726 -76252,COc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.40589297,5486 -76253,COCCNC(=S)Nc1ncccc1C,0,0.17993519,15745 -76255,Cc1cccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c1C,0,0.4021784,5585 -76271,Cc1cc(=O)oc2c1c(C)nn2-c1ccc(Br)cc1,0,0.4446104,4626 -76276,Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1,0,0.3033084,8740 -76303,C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.3957811,5773 -76323,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2cccs2)c1,0,0.22609073,12636 -76328,CCCN(CCC)C(=O)C1CC(=O)OC12CCCCC2,0,0.14688216,18193 -76369,Nc1cccc(-c2cc3ccccc3oc2=O)c1,0,0.715155,1031 -76391,CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.23851283,11879 -76394,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccccc1C,0,0.057643082,23267 -76405,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1C,0,0.14419228,18415 -76412,CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1,0,0.42319468,5067 -76418,Cc1ccccc1NC(=O)Nc1ccccc1C(N)=O,0,0.19944005,14313 -76425,COc1ccc(C)cc1NC(=O)N1CCC2(CC1)OCCO2,0,0.15964906,17191 -76426,COc1ccc(CNC(=O)Nc2cc(C)ccc2C)cc1,0,0.25434026,11005 -76433,Cc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.17868043,15824 -76438,CC(O)c1cccc(NC(=O)C2CCCCC2)c1,0,0.15616407,17489 -76441,CC(C)c1ccc(NC(=S)NNC(=O)C2CC2)cc1,0,0.21442181,13348 -76447,COC(=O)CCC(=O)N1CCOCCOCCOCC1,0,0.07730432,22677 -76461,CCOc1ccccc1N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.49715513,3625 -76469,CC(C)(C)c1cc(NC(=O)Nc2ccccc2Cl)no1,1,0.36081505,6763 -76470,Cc1cccc(C(=O)N2CCc3ccccc3C2)c1[N+](=O)[O-],0,0.35052046,7104 -76494,COCCNC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1cccc(C)c1,0,0.20487523,13931 -76519,COc1ccc(C)cc1NC(=O)Nc1ccccc1SC,0,0.33071917,7725 -76527,CC(=O)NNc1[nH]c2c(c(=O)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C,0,0.25037968,11232 -76565,Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(F)cc1,0,0.2784149,9808 -76579,COc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1,0,0.23084353,12337 -76605,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F,0,0.16888322,16518 -76641,CCC(C)(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.38496435,6059 -76665,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.26367557,10537 -76672,Cc1ccc2oc(=O)n(CCOc3ccccc3)c2c1,0,0.35895777,6821 -76696,COc1ccc(Cl)cc1NC(=O)NCc1ccco1,0,0.22970074,12415 -76703,O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.17357466,16179 -76704,Cn1c(=O)c2c(nc(SCC(=O)c3ccc(F)cc3)n2C)n(C)c1=O,0,0.19232404,14832 -76747,COc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc1OC,0,0.559263,2644 -76775,COc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.20740093,13762 -76781,CCc1ccccc1NC(=O)N1CCc2ccccc21,0,0.29868895,8924 -76793,COc1ccccc1NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.41479474,5278 -76834,CC(C)=Cc1c(O)nc2ccccn2c1=O,0,0.51134676,3361 -76842,CCOC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.29792,8958 -76848,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.26755148,10356 -76851,c1ccc2sc(N3CCNCC3)nc2c1,0,0.29577175,9041 -76877,Cc1ccccc1N=C1c2ccccc2C(=O)C1[N+](=O)[O-],0,0.6456407,1611 -76893,Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1,0,0.55101085,2750 -76894,O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccccn2)CC1,0,0.23737599,11950 -76911,CC(NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.12797257,19668 -76922,CNC(=S)N1CCC(c2nc3ccccc3s2)CC1,0,0.21190222,13470 -76944,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.19421715,14686 -76945,Cn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.37583202,6315 -76959,COc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.34946963,7127 -76962,O=C(Nc1ccccc1F)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.29857048,8932 -76970,Cc1cccnc1NC(=S)Nc1ccc(F)cc1F,0,0.3472821,7194 -76974,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)n2)cc1OC,0,0.06985764,22932 -76978,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C(C)(C)C)s3)C2)n1,0,0.23149218,12291 -76992,COc1cc2c(cc1C1NC(=S)NC(C)=C1C(N)=O)CCCC2,0,0.36225674,6715 -77005,COc1ccc(CCNCc2ccc(OCC(=O)N3CCCCC3)c(OC)c2)cc1OC,0,0.19089462,14934 -77023,Cn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1,0,0.5980789,2147 -77027,COc1cccc(NC(=O)Nc2ccncc2)c1,0,0.1845891,15395 -77028,COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.22347967,12811 -77069,Cc1ccc(N2C(=O)C3C=NNC3C2=O)cc1,0,0.18956901,15025 -77078,S=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccccc1,0,0.40371618,5538 -77097,CC(Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.17529531,16053 -77105,Cn1c(=O)c2c(=O)cc(NNC(=O)CC#N)[nH]c2n(C)c1=O,0,0.20516111,13909 -77136,Cc1nc([N+](=O)[O-])cn1Cc1cccc([N+](=O)[O-])c1,0,0.26000458,10710 -77154,Cc1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1,0,0.21408992,13364 -77200,O=c1[nH]c(N/N=C\c2ccc(F)cc2)nc2ccccc12,0,0.77177715,610 -77218,Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1,0,0.29027405,9239 -77224,Cc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1,0,0.41232026,5329 -77246,O=C(NC(=S)NCC1CCCO1)c1ccccc1[N+](=O)[O-],0,0.14138958,18660 -77282,CCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.22298749,12833 -77300,CC1=NCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.19727364,14460 -77303,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccco1,0,0.11539002,20529 -77308,CC1CCC(NC(=O)C(NC(=O)c2ccccc2)C(C)C)CC1,0,0.08369231,22390 -77336,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1,1,0.8735123,157 -77353,CCc1cccc(CC)c1NC(=S)Nc1ccccc1,0,0.2599447,10716 -77370,CC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.2819441,9626 -77381,COc1ccccc1-n1cc(CN2CCN(CC(C)C)C(CCO)C2)cn1,0,0.23757716,11938 -77384,CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1O,0,0.66652155,1418 -77396,COc1ccc(CCNC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.20766822,13748 -77398,CC(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.21574551,13293 -77408,COCc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)o1,0,0.5018032,3535 -77411,O=C(NNC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1,0,0.10594118,21144 -77423,CC(C)N1CCN(Cc2cccc3nonc23)CC1CCO,0,0.30820778,8548 -77443,CCn1cc(CN2CCN(Cc3ccsc3)C(CCO)C2)cn1,0,0.22230135,12880 -77475,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(F)cc1,0,0.0677021,23004 -77478,CCOc1c(Cl)cc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl,0,0.3203222,8093 -77485,COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2O)CC1,0,0.5025869,3522 -77507,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1F,0,0.3271785,7836 -77535,OCCC1CN(Cc2ccon2)CCN1Cc1ccc(F)c(F)c1,0,0.08653633,22263 -77564,O=C(NCc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.26731637,10369 -77566,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.4727519,4070 -77568,OCC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1,0,0.5307365,3050 -77585,CCn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.33234465,7681 -77621,Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.24279019,11651 -77655,CS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.23819768,11896 -77664,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.21734726,13172 -77665,COc1ccccc1C(=O)NCCSCc1ccc(C)cc1,0,0.2726278,10088 -77679,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1O,0,0.5315578,3032 -77684,COc1ccc(OC)c(C(C)NC(=O)Nc2cccc(C(C)=O)c2)c1,0,0.18246932,15558 -77692,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccco1,0,0.6322318,1750 -77705,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12,0,0.66457766,1438 -77711,Cc1ccc(-c2nc3ccccc3[nH]c2=O)cc1,0,0.5852381,2320 -77714,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,1,0.5349079,2981 -77729,CC(c1ccccc1)n1c(S(=O)(=O)O)nc2ccccc21,0,0.3039485,8711 -77770,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1,0,0.23175383,12271 -77794,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2)c1,0,0.060569175,23195 -77820,COc1cccc(CN2CCN(C3CSCCSC3)CC2CCO)c1,0,0.23159838,12284 -77842,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1,0,0.08083736,22533 -77880,CC(C)N1CCN(Cc2ccsc2)CC1CCO,0,0.2262917,12627 -77927,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.2522109,11128 -77929,CSc1ncccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.099724025,21550 -77984,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)sc1C,0,0.09622132,21759 -78009,CSc1cccc(CN2CCN(CCC(C)C)C(CCO)C2)c1,0,0.26190457,10616 -78025,Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,0,0.4856216,3851 -78086,CC(=O)c1cccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)c1,0,0.38706082,6007 -78100,Cc1cccnc1CCNC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.097842775,21675 -78105,Cc1ccc(C)c(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccccc3)n2)c1,0,0.5913288,2248 -78124,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2CCCO2)CC1,0,0.16852997,16552 -78139,Cc1cc(C)n(CC(C)NCc2cn[nH]c2-c2ccc(C)c(C)c2)n1,0,0.40608302,5482 -78144,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1,0,0.61919945,1898 -78162,CC(C)=CCN1CCN(C/C(Cl)=C/c2ccccc2)CC1CCO,0,0.6168015,1926 -78172,CCn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1,0,0.35500813,6959 -78176,COc1ccc(C(=O)C2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1F,0,0.14792922,18122 -78183,CC(C)CCN1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.28563505,9455 -78230,Cc1ccc(CN(C)C(=O)CC2C(=O)NCCN2CC2CCCCC2)cc1,0,0.087567076,22211 -78278,CC(C)CN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.30877045,8523 -78286,CCn1ccnc1CN(C)Cc1nc(-c2cccc(Cl)c2)no1,0,0.2837371,9532 -78293,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)C1CCOCC1,0,0.10774079,21036 -78316,Cc1ccsc1C(=O)C1CCCN(Cc2cn(C)nc2C)C1,0,0.1490823,18033 -78375,OCCC#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.4500545,4510 -78382,CC(C)N1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.20629404,13841 -78387,COc1ccc(C)cc1NC(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.166411,16706 -78393,CC(C)c1nc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.17014791,16437 -78458,COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)C1,0,0.40474164,5511 -78507,CC(c1ccon1)N(C)Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.24105634,11752 -78526,Cc1ccc(CN2CCN(Cc3cccc4nccnc34)CC2CCO)cc1,0,0.41064033,5371 -78547,CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.23995045,11801 -78548,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)C2=C(C)OCCO2)C1,0,0.0881363,22185 -78569,O=C(c1cnccn1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.44158137,4691 -78580,COC(=O)c1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.27083635,10190 -78586,Cc1cccc(CCNC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.119237855,20253 -78590,COCCCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.29024723,9241 -78598,CSCC(C)N1CCC(CO)(CCc2ccccc2)CC1,0,0.21955922,13039 -78624,COc1c(C)cc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)cc1C,0,0.36643425,6582 -78647,COCCN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)C(C)C,0,0.1388618,18852 -78673,CC(C)c1csc(CN2CCN(Cc3ccccc3)C(CCO)C2)n1,0,0.33144975,7707 -78684,COCC(C)NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.17265537,16254 -78696,Cc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)n1,0,0.30479982,8675 -78709,CSc1ccccc1C(=O)C1CCCN(Cc2ccccn2)C1,0,0.14324158,18498 -78719,CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2cc(F)ccc2OC)C1,0,0.14855734,18069 -78741,CC(C)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.28081152,9689 -78771,CN1CCC(CO)(Cc2ccccc2)CC1,0,0.29907897,8909 -78794,CCOc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1OC,0,0.60772234,2048 -78805,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.25074878,11208 -78807,COC1CCCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)C1,0,0.4319607,4898 -78897,COc1ccc(-c2[nH]ncc2CNCCn2cccn2)c(F)c1,0,0.31918532,8138 -78912,COc1cccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)c1,0,0.25365216,11042 -78922,COCCNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.1126709,20708 -78927,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cnn(C)c2)C1,0,0.19471194,14639 -78952,Cc1ccsc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,1,0.109968506,20887 -78968,Cc1nonc1CC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1,0,0.16220169,16999 -78991,CSc1ncccc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1,0,0.35352662,7023 -78992,OC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.15737952,17387 -79013,Fc1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1,0,0.12494875,19866 -79022,COCc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)ccc1OC,0,0.33801165,7494 -79023,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)COC)CC1,0,0.256075,10927 -79032,CSCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.15734397,17390 -79068,Cc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1,0,0.37842536,6235 -79090,COc1ccc(C(=O)C2CCCN(Cc3ccon3)C2)c(OC)c1,0,0.1446968,18373 -79092,CSCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.083629504,22392 -79094,CC(C)(CO)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.06605025,23052 -79108,Clc1ccccc1Cc1noc(CN2CCCCC2c2ccccn2)n1,0,0.22810219,12509 -79121,CCOC(=O)C1CCCCN1Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.21649404,13233 -79129,COc1ccccc1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.28795403,9350 -79158,CC(C)=CCN1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.30464083,8689 -79176,COc1ccc(CN2CCN(Cc3cccn3-c3ncccn3)CC2CCO)c(C)c1C,0,0.4022747,5579 -79183,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cscn2)CC1,0,0.22465493,12732 -79193,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1,0,0.60771227,2049 -79202,OCC1(Cc2ccccc2)CCCN(Cc2c[nH]c3ccccc23)C1,0,0.4148787,5277 -79243,COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1,0,0.16562262,16748 -79252,Cc1ccn2c(CNCCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1,0,0.15032713,17955 -79265,COc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1Cn1cccn1,0,0.30464348,8688 -79335,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCCn1cccn1,0,0.067324005,23018 -79356,COCCN(C)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.07053557,22910 -79365,Cn1cc(CN2CCCC(C(=O)c3cc(F)ccc3F)C2)c2ccccc21,0,0.5240934,3157 -79374,COc1ccc(F)cc1C(=O)C1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1,0,0.18162902,15633 -79421,O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCCO1,0,0.09537616,21797 -79428,Cc1ccc(CN2CCN(Cc3c(C)nn(C(C)C)c3C)CC2CCO)o1,0,0.21665308,13223 -79449,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c1,0,0.54612917,2822 -79458,CC(=O)c1cccc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)c1,0,0.37051457,6460 -79465,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.10363923,21304 -79487,COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F,0,0.33179995,7693 -79489,C=CCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.24646032,11459 -79505,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCc2ccccc2)o1,0,0.11344193,20659 -79509,COc1ccc(/C=C/CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.162101,17009 -79534,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3nccnc23)CC1,0,0.28324726,9561 -79554,Cc1ccc(CN2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)o1,0,0.2513234,11175 -79559,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCc2ccccc2C1,0,0.44779375,4570 -79562,OCC1(Cc2ccccc2Cl)CCN(C/C=C/c2ccccc2)CC1,0,0.34424427,7288 -79569,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccccn3)N3CCC[C@@]123,0,0.3005072,8846 -79581,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCC1,0,0.08209928,22480 -79616,Cc1ccc(CN2CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2CCO)o1,0,0.35471895,6972 -79745,Cc1ccccc1CC1(CO)CCCN(Cc2c(C)nn(C)c2Cl)C1,0,0.30815193,8550 -79794,COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1C,0,0.476814,4004 -79807,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cccc(Cl)c2)C1,0,0.2883231,9332 -79812,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1,0,0.49167323,3730 -79835,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)CSC)CC1,0,0.21987307,13028 -79851,Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.61067533,2006 -79891,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)c(F)c3)C2)c1,0,0.13272297,19321 -79896,COc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1OC,0,0.2872017,9393 -79918,COc1ccc(-c2[nH]ncc2CN(Cc2nccn2C)C(C)C)c(F)c1,0,0.42732906,4997 -79924,CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.14784008,18128 -79926,CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1,0,0.44180512,4683 -79931,CCCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1C,0,0.47027686,4118 -79948,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)N3CCC[C@@]23C1=O,0,0.42056414,5137 -79969,COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1,0,0.3575711,6869 -79970,COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2,0,0.6351061,1720 -79971,CC(C(=O)O)N1CCCCC1,0,0.17014453,16438 -79988,Cc1ncsc1C(=O)O,0,0.12269029,20007 -80006,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O,0,0.5578623,2665 -80011,C=COCCn1c(C)c(C(C)=O)c2cc(O)ccc21,0,0.3845226,6069 -80017,CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O,0,0.7273301,921 -80022,CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O,0,0.7488793,777 -80032,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)O)cc1,0,0.17267936,16252 -80035,CC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.23763138,11934 -80046,COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.07440676,22767 -80049,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN(CC)CC)cc1,0,0.18424161,15430 -80057,CN(C)C1N(C(=O)c2ccccc2)N=C2c3ccccc3S(=O)(=O)N21,0,0.21498919,13324 -80086,O=C(O)CCCCCNC(=O)/C=C/c1ccco1,0,0.07886791,22632 -80129,Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1,0,0.19377539,14718 -80143,CCCCOc1ccc(Cc2c(COCC)[nH]c(=S)[nH]c2=O)cc1,0,0.40688354,5464 -80147,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)CC2CCCO2)cc1,0,0.09290137,21928 -80148,CCCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,1,0.38825005,5971 -80170,O=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17446728,16104 -80222,COCCCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.22387555,12782 -80249,N#CCCn1c(=O)n(CCC#N)c2ccccc21,0,0.19705838,14470 -80256,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.13437423,19198 -80308,CCC(C)NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.11864755,20306 -80346,CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2,0,0.23163643,12283 -80354,O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.26051942,10683 -80357,CC1CN(C)C(C)C/C1=N\Oc1ccc([N+](=O)[O-])cc1,0,0.24906427,11316 -80376,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1,0,0.3016698,8799 -80381,CCCC(C)C(=O)NCc1ccncc1,0,0.11181792,20756 -80382,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C,0,0.24603112,11482 -80384,CCOc1ccc(NC(=S)N(C)C)cc1,0,0.260439,10687 -80390,CC(CC(=O)C1C(C)C=CCC1(C)C)NNC(N)=O,0,0.11705198,20413 -80401,CCOn1c(=O)c(=O)n(O)c2ccccc21,0,0.2277409,12527 -80407,C=CCc1c(C)[nH]c2c(OC)cccc2c1=S,0,0.40903866,5418 -80424,CC(C)NC(C)C(=O)c1ccc2ccccc2c1,0,0.29941553,8892 -80435,Nc1nnc(Cc2ccccc2F)s1,0,0.17039022,16420 -80458,C=CCN(C)NC(=O)Nc1ccccc1,0,0.38726184,6005 -80463,O=c1oc2ccccc2n1Cc1ccccc1,0,0.31447098,8322 -80478,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(F)cc1,0,0.3616966,6732 -80511,COC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O,0,0.16711137,16652 -80517,O=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.20653445,13822 -80545,COCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,0,0.32537207,7897 -80567,CN1CCN(C(=O)CCC(=O)O)CC1,0,0.09375969,21876 -80569,O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.1333465,19275 -80587,COc1cccc(-c2nc3ccccc3s2)c1O,0,0.73212874,891 -80621,CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,0,0.14992149,17981 -80639,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1C,0,0.28910246,9302 -80642,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.17350648,16187 -80664,Cc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.35890576,6823 -80666,C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.23421289,12109 -80682,CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.16561954,16749 -80694,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O,0,0.77670705,579 -80698,COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)CC2CCCO2)cc1,0,0.33580267,7565 -80699,O=c1[nH]c(Cc2ccccc2)nc2ccccc12,0,0.41831076,5186 -80712,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.30813423,8551 -80718,Cc1nn(C)cc1-c1cc(C(=O)O)c2ccccc2n1,0,0.14214996,18593 -80724,O=C(Nc1ccc(O)cc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.5493216,2779 -80731,COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.20456816,13951 -80742,C=Cn1c(C(=O)O)ccc1-c1ccc(CC)cc1,0,0.32479334,7919 -80763,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1,0,0.22981475,12408 -80789,Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21,0,0.76494175,659 -80816,O=C(O)C1CC=CCC1C(=O)Nc1cccnc1,0,0.13298719,19295 -80818,O=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.14852405,18074 -80819,Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1,0,0.19251716,14816 -80833,COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.36851096,6519 -80861,O=C(O)c1cccnc1SC1CC(=O)N(c2ccccc2)C1=O,0,0.08628275,22271 -80864,CS(=O)(=O)NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.28021735,9714 -80875,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Cl)cc2)c1,0,0.18829547,15109 -80906,NS(=O)(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1,0,0.44035918,4713 -80914,CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.49321774,3703 -80929,CCCCC(NC(=O)c1cccc(Br)c1)C(=O)O,0,0.14761575,18139 -80932,CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O,0,0.07159326,22871 -80935,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,1,0.4768224,4003 -80936,CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.10515962,21196 -80952,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1NC(C)=O,0,0.20743114,13759 -80955,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.11462628,20579 -80959,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.13863352,18865 -80961,CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.124113046,19923 -80981,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.16608828,16722 -81002,O=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1,0,0.39861557,5700 -81005,COc1cc(C)ccc1S(=O)(=O)n1nc(C)cc1C,0,0.23659937,11985 -81007,CC(C)CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.19477184,14633 -81034,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.114894435,20557 -81055,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.14361428,18469 -81066,CCn1c(C)[n+](CC)c2ccc(S(=O)(=O)NC)cc21,0,0.1933285,14756 -81069,O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.21915655,13053 -81080,O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1,0,0.57459617,2458 -81089,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.19036978,14972 -81099,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1,0,0.17567876,16024 -81112,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.21967831,13034 -81114,Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.31642267,8252 -81122,COc1ccc(CCNC(=O)CSc2nc(O)cc(=O)[nH]2)cc1OC,0,0.1206134,20158 -81127,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)n1,0,0.19146341,14895 -81142,COc1ccc(-c2csc3nc(C(C)(C)C)oc(=O)c23)cc1OC,0,0.7775324,573 -81155,O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)NCc1ccco1,0,0.46116993,4284 -81159,C(=C/c1ccco1)\c1nc2ccccc2[nH]1,0,0.78386676,535 -81170,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OC)cc2)n1,0,0.44349962,4649 -81184,Cc1ccnc(Nc2nc3ccccc3s2)n1,0,0.53830487,2943 -81204,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCCO1,0,0.544681,2847 -81228,CC(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccccc1)C2=O,0,0.70366853,1113 -81238,COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1,0,0.6892541,1219 -81239,N#Cc1ccc(C(=O)Nc2cccc3cccnc23)c(F)c1,0,0.561449,2609 -81241,CC(C)(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,0,0.39806786,5713 -81251,COc1ncnc2c1oc1ccccc12,0,0.20478249,13936 -81260,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1,0,0.33960563,7424 -81261,CCOc1cc(/C=N/NC(=O)c2ccc(=O)n(C)c2)ccc1O,0,0.48272157,3897 -81262,O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])o1,1,0.81473637,385 -81266,N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)N1CCOCC1,0,0.4993638,3584 -81267,CCN1CCN(c2ccc(N)cc2)CC1,0,0.2709377,10182 -81295,OC(COc1ccccc1)CN1CCCC1,0,0.17464064,16093 -81332,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc([N+](=O)[O-])cc3)(C2)C1,0,0.16039877,17135 -81344,CNc1nc(N)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.20197056,14120 -81348,Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.8590509,207 -81358,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.19064113,14950 -81373,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cccc(O)c2)cc1,0,0.27769184,9840 -81386,NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.063359976,23125 -81395,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1,0,0.1339366,19229 -81401,Cc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)c(Br)c1,0,0.37126952,6444 -81426,COC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.134465,19191 -81429,COc1ccc(/C=C(\C#N)C(=O)NCc2cccnc2)cc1OC,0,0.53406566,2998 -81457,O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.26872593,10304 -81463,Cn1nnnc1SCC(=O)Nc1nc2ccccc2s1,0,0.23235123,12227 -81470,Cc1cccc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,0,0.70102805,1137 -81472,COCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.19627161,14523 -81477,O=C(NCCc1ccccc1)c1c(F)cccc1F,0,0.13291644,19303 -81525,Cc1ccc(OCC(=O)NNC(=O)C2CCCO2)c(C)c1,0,0.15519777,17560 -81563,CC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1,0,0.36452094,6637 -81567,Cc1ccccc1OCC(=O)NNC=O,0,0.2014221,14161 -81571,NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.32699093,7841 -81576,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1,0,0.32275724,7988 -81579,COc1ccc(NC(=O)/C(=C\c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.088615105,22153 -81586,N/C(=N\OCc1ccccc1)c1nonc1N,0,0.19169083,14881 -81589,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.0902647,22066 -81590,CCC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08798321,22195 -81602,O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cn1,0,0.51510525,3302 -81605,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.10687877,21073 -81630,COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C,0,0.47741404,3987 -81648,CC1(C)Cc2ccccc2C(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1,0,0.6042768,2084 -81651,Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(N2C(=O)CCCC2=O)c1,0,0.20938689,13651 -81684,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.24894157,11321 -81689,CC(=O)c1cccc(NC(=O)c2ccoc2C)c1,0,0.17995857,15742 -81703,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2OC)c1C,0,0.43284196,4873 -81709,COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1,0,0.18532631,15340 -81719,O=C(NC(=S)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.14474729,18365 -81721,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1,0,0.19982336,14290 -81749,CCOc1ccc(NC(=O)NNC(=O)c2ccc(CC)s2)cc1,0,0.26967528,10255 -81758,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.3464911,7215 -81773,Cc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1,0,0.74930936,771 -81783,Cc1cc(C)cc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccc(Cl)cc4)CC3=O)CC2)c1,0,0.42957112,4946 -81789,CC1=CC(C)C(C(=O)O)C(C(=O)Nc2cccnc2)C1,0,0.13148382,19418 -81796,O=[N+]([O-])c1c(NCCO)cc(N2CCCCC2)c2nonc12,0,0.55445546,2711 -81830,COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.8037109,440 -81845,COc1ccc(Nc2nnc(C)c(=O)[nH]2)c(OC)c1,0,0.22014754,13018 -81851,COC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.16001558,17168 -81854,Cc1nn(C)c(C)c1CCC(=O)O,0,0.11850678,20318 -81863,C/C(=N\NC(=O)Cn1cnc2ccccc21)c1cccs1,0,0.2908053,9217 -81872,O=C(O)CCn1ncc2ccccc2c1=O,0,0.27188608,10123 -81890,CC(=O)Nc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.089027084,22130 -81896,Nc1cc(=O)[nH]c(=O)n1-c1cccc(F)c1,0,0.1682155,16579 -81900,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)cc2)n1,0,0.3355028,7579 -81902,Cc1cc(C)n2nc(-c3ccccc3)cc2n1,0,0.36430633,6657 -81919,O=C(CSC(=S)N1CCCCC1)c1ccccc1,0,0.26310813,10565 -81930,C=CCc1ccc(OCCCCOc2ccc(C(=O)O)cc2)c(OC)c1,0,0.32896236,7773 -81934,CCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.3820392,6135 -81936,CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1,0,0.3677743,6534 -81939,COC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.16368602,16886 -81952,Cc1cccc(-c2cc3nc(C)cc(C)n3n2)c1,0,0.40811586,5435 -81953,CC(C)NC(=O)C(=O)NCCCN1CCOCC1,0,0.14420368,18414 -82003,Cc1ccn(CCC(=O)O)n1,0,0.110337846,20863 -82006,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)cc21,0,0.11161899,20772 -82014,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.12818745,19647 -82036,COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.6629844,1447 -82037,O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1,0,0.6788681,1297 -82045,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1=NCCS1,0,0.6037279,2089 -82057,Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,0,0.13964136,18792 -82059,CSc1ncnc2sc(C)c(C)c12,0,0.3385962,7471 -82089,COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.12338084,19966 -82091,CS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.09404132,21859 -82095,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.080832966,22534 -82096,CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O,0,0.5431829,2872 -82115,Cc1cccc2[nH]c(SCC(=O)N3CCOCC3)nc12,0,0.15074213,17927 -82121,O=C(NC1C(=O)NNC1c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.35229164,7053 -82122,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl,0,0.2594375,10740 -82129,COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12,0,0.5086541,3412 -82139,COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1,1,0.35252383,7049 -82148,O=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.11115428,20809 -82153,Cc1ccc(-n2c(C)nc3ccccc3c2=O)cc1C,0,0.39447188,5813 -82180,COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.19087109,14935 -82186,Cc1ccc2nc(NCc3ccccc3)c(C#N)cc2c1,1,0.78924346,507 -82205,CN(C)c1ccc2c(=O)[nH][nH]c(=O)c2c1,0,0.2593536,10748 -82213,O=C1CC(N2CCc3ccccc32)C(=O)N1c1ccc(F)cc1,0,0.3977466,5727 -82270,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C(F)(F)F)c1,0,0.14492957,18345 -82291,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1,0,0.2030909,14046 -82301,O=C(O)C1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCCC1,0,0.22078235,12972 -82330,O=C(CCl)Nc1ccc(N2CCCCCC2)cc1,1,0.7621908,680 -82345,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.15624085,17481 -82362,O=C(Cc1ccccc1)NNC(=S)Nc1ccccc1,0,0.3255738,7886 -82365,C=CCN(c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(C)(=O)=O,0,0.22492556,12709 -82366,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.1606897,17112 -82383,CCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.29199564,9178 -82416,Cc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-],0,0.15909211,17235 -82446,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc(OC)c1,0,0.109122135,20933 -82472,O=C(O)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,0,0.14940329,18011 -82490,CC(C)CCC(C(=O)[O-])C(C)CC(=O)NNC(=O)c1ccco1,0,0.09669117,21733 -82499,COC(=O)c1c[nH]c(=O)c2ccccc12,0,0.21697699,13195 -82505,Cc1cc(Nc2ccccc2O)c2ccccc2n1,0,0.7705768,620 -82506,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1,0,0.13798049,18922 -82507,CCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.15025295,17960 -82508,Cc1[nH]c2ccc(Cl)cc2c(=O)c1CN1CCCC1,0,0.48671144,3828 -82509,Cc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.16837548,16569 -82514,COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.32190362,8024 -82519,Cc1ccc(O)c(CCc2ccc(O)cc2)n1,0,0.37055856,6459 -82565,CC(=O)NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.4334561,4861 -82571,COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)cc(OC)c1OC,0,0.4958792,3650 -82600,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1,0,0.13850923,18877 -82655,Cc1ccc(-c2nnn(C/C(N)=N/O)n2)cc1,0,0.13961937,18794 -82658,CC1CCCC(C)N1C(=O)COc1ccccc1F,0,0.09910892,21584 -82664,CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3,0,0.6627037,1449 -82669,COCCSc1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1,0,0.19029288,14978 -82671,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.106635295,21094 -82685,NC1=NS(=O)(=O)NC1c1cccc(F)c1,0,0.105096646,21198 -82696,O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccccc1[N+](=O)[O-],0,0.617718,1915 -82712,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.17369048,16176 -82718,CCn1c(C)nc2cc(S(N)(=O)=O)ccc21,1,0.20831338,13711 -82773,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.06263073,23140 -82779,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,0,0.18478645,15378 -82806,Cc1ccc2nc(Cl)c(C#N)cc2c1,0,0.6694697,1383 -82828,Cc1cc(N)n(-c2nc3ccccc3s2)n1,0,0.3022253,8776 -82831,CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2O,0,0.26357657,10542 -82833,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,0,0.37483314,6345 -82844,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1181217,20346 -82845,O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.08702662,22234 -82863,Cc1cc[n+](CC(=O)Nc2nc3ccccc3s2)cc1,0,0.33066237,7729 -82864,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.4435658,4648 -82869,Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)s1,0,0.6032326,2095 -82895,COc1cccc(C(C(=O)NC(C)(C)C)N(CC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.076116666,22708 -82897,CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1,0,0.2820072,9623 -82923,CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.24330148,11627 -82936,CCc1ccc(CNCc2cccs2)cc1,0,0.31160417,8424 -82940,O=C(NCCCn1ccnc1)C(=O)Nc1ccccc1,0,0.18580419,15304 -82943,O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.5590567,2647 -82952,CNc1nc(C)nc(N/N=C/c2ccccc2)n1,0,0.48837993,3794 -82955,COc1ccccc1N1CCN(CC(=O)N2CCCC2)CC1,0,0.12494557,19867 -82960,Cc1nc2cc(NC(=O)Nc3ccccc3Cl)ccc2n1C,0,0.48418635,3875 -82966,Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.37554145,6324 -83014,CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.20676783,13817 -83022,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.20328727,14035 -83038,CCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.096297234,21756 -83052,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3Cl)nc2n1,0,0.2524431,11108 -83060,CCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21,0,0.1255462,19840 -83075,COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1,0,0.27932823,9762 -83115,O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1,0,0.23865803,11871 -83147,CCc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.4798779,3948 -83165,NC(=O)C1CCN(C(=O)CSc2ncccn2)CC1,0,0.037326597,23510 -83172,COc1ccccc1NC(=O)Nc1cccnc1,0,0.14901495,18041 -83179,CCOc1ccccc1NC(=S)N1CCC(NC(=O)C(C)(C)C)CC1,0,0.13189939,19379 -83197,COc1ccc(Cc2cnc(N)s2)cc1,0,0.31029138,8471 -83203,COc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1,0,0.69811577,1166 -83209,COc1ccc2ccccc2c1CNCCCN1CCOCC1,0,0.27065217,10199 -83211,COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)cc1,0,0.28901142,9307 -83264,Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.49522826,3667 -83288,COc1ccc(OC)c(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1,0,0.28903097,9306 -83343,Nc1cc(Cl)ccc1N1CCCCC1,0,0.40576425,5492 -83364,COC(=O)c1sc(NC(=O)COc2c(C)cccc2C)nc1C,0,0.4097045,5401 -83372,CC(C)C(=O)NNC(=O)CSc1nnnn1C(C)C,0,0.06554593,23061 -83393,CC(C)(C)NC(=O)Cn1c(Cl)nc2ccccc21,0,0.15758447,17369 -83423,COCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.085524626,22299 -83441,COc1ccccc1OCCCC(=O)NCc1ccco1,0,0.16028774,17145 -83443,CC1(C)CC2CC(C)(CN2C(=O)c2ccccc2)C1,0,0.22592573,12646 -83453,Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.44882274,4535 -83463,Cc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1,0,0.48659602,3829 -83477,CNc1nc(-c2ccc3c(c2)CCN3C(=O)CC(C)(C)C)c(C)s1,0,0.55748755,2674 -83511,Cn1cc(Br)c(C(=O)n2cc(Br)cn2)n1,0,0.1982586,14389 -83532,CCCC(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.1781422,15856 -83533,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C1,0,0.78932667,506 -83534,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1cc(C)on1,0,0.12855199,19621 -83553,C=CCNC(=S)NNC(=O)c1ccco1,0,0.14343262,18487 -83556,COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,0,0.58004117,2386 -83562,CCOc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,0,0.62097937,1881 -83570,N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1,0,0.40079707,5625 -83572,OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.4623507,4259 -83583,CCSc1nc2ccc(C)cc2cc1C#N,0,0.6353977,1714 -83584,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1,0,0.17857061,15836 -83598,CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.580261,2382 -83628,CCOC(=O)CSc1ccc2ccccc2n1,0,0.33313546,7648 -83632,O=[N+]([O-])c1ccc(N2CCNCC2)c(Cl)c1,1,0.3124821,8398 -83639,CCCCCCCCCCCC(=O)NC1CCS(=O)(=O)C1,0,0.0660194,23053 -83649,CC(C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C,0,0.46083504,4290 -83654,Cc1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.2862567,9430 -83685,Cc1cccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)c1,0,0.20018795,14263 -83697,Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.18545982,15335 -83703,O=C(CC(=O)N/N=C\c1ccc(F)cc1)NCCc1ccccc1,0,0.11400448,20626 -83707,Cc1ccc(-n2c(O)c(C=Nc3ccc(Br)cn3)c(=O)[nH]c2=O)cc1,0,0.28157073,9648 -83713,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.14061302,18720 -83718,Fc1ccccc1-c1nc2ccccc2[nH]1,0,0.4057803,5489 -83735,Fc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1,0,0.3733994,6376 -83743,Nc1ccccc1-c1nc2ccccc2s1,1,0.64032847,1667 -83761,C=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.30115694,8815 -83763,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.2783493,9815 -83768,c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.39036608,5917 -83780,Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)s1,0,0.16844182,16562 -83784,Cc1ccc2cc(N)ccc2n1,0,0.3977857,5725 -83793,Cc1ccc(Nc2ncnc(N)n2)cc1C,0,0.336227,7548 -83801,Cc1ccc2c(c1)c(=O)c1c3n2CCN(CC#N)C3CC1,0,0.4102393,5388 -83809,CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21,0,0.2955498,9048 -83816,CC1CN(c2ccccc2)NC1=O,0,0.18152663,15639 -83863,COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.2546155,10981 -83867,CC(C)OC(=O)c1ccc(N)cc1,0,0.29050666,9230 -83878,O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(C2CCCCC2)C1,0,0.15290256,17754 -83884,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.61099243,2000 -83937,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccccn1,0,0.35509115,6954 -83947,Cc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.53714544,2951 -83956,CCOc1cc(/C=N/OC(C)=O)ccc1OCc1ccccc1,0,0.56951284,2519 -84010,COc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],0,0.15285854,17755 -84013,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,0,0.13856329,18873 -84016,C=CCNC(=O)C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.30434838,8694 -84028,COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.11108159,20815 -84046,CCN(CC)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12,0,0.46118337,4283 -84090,O=C(COc1ccc(Br)cc1)N(CCO)CCO,0,0.22192812,12898 -84092,COc1cc([N+](=O)[O-])cc2cc(C(=O)NC(C)(C)C)c(=O)oc12,0,0.33836678,7485 -84098,COc1ccc(CC(=O)Nc2nnc(C(C)(C)C)s2)cc1OC,0,0.35511205,6952 -84106,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC(C)C,0,0.22368337,12794 -84129,Nc1ccc2c(c1)nc(Cc1ccccc1)n2CCO,0,0.48213887,3903 -84130,Cc1ccc(C(=O)OC2CCCN(C)C2)cc1,0,0.27100205,10178 -84162,Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCO2,0,0.33574578,7566 -84165,NC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.14179486,18626 -84184,COCCNC(=O)CC(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.08810389,22189 -84212,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1,0,0.706316,1089 -84242,CC(=O)Nc1ccc(OCC(O)Cn2ccnc2C)cc1,0,0.14717783,18172 -84277,CSc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.27553225,9939 -84279,Cc1cc(NC(=O)c2ccc(Br)cc2)nc(C)n1,0,0.38114604,6163 -84305,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccn1,0,0.13533795,19144 -84315,CC(C)(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.2112264,13522 -84331,O=C(CCc1ccccc1)Nc1ccccc1,0,0.27403992,10010 -84339,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)nc1,0,0.25579694,10936 -84348,O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1,0,0.33911222,7448 -84349,COc1ccc(CNc2ccc(Br)cc2)cc1,0,0.4741577,4043 -84364,CC1=CC(C2CC(=O)N(c3ccc(C)cc3)C2=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.3615874,6736 -84368,COc1ccccc1C(=O)NNC(=O)c1cccc(Cl)c1,0,0.1458796,18270 -84377,Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccc(F)cc3)c2n1,0,0.76089734,689 -84379,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.11258909,20717 -84405,Cc1cc(C)cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.24167325,11717 -84411,Cn1nnnc1SCC(=O)N1CCc2ccccc21,0,0.1361466,19072 -84420,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC)CC2=O)cc1,0,0.14179505,18625 -84437,Cn1c(CC(=O)Nc2ccccc2)n[nH]c1=S,0,0.1521328,17811 -84443,O=C(COC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1,0,0.3985918,5701 -84448,CC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1,0,0.64189875,1653 -84495,COc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.43224657,4891 -84512,CC(NC(=O)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.31411362,8335 -84529,CCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1,0,0.6238007,1847 -84541,CCCC1CC(C)(/C(C)=N\NC(N)=S)OC1=O,0,0.17707546,15930 -84544,COc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1,0,0.4650847,4204 -84576,COc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC,0,0.2604432,10686 -84600,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c(C)c1,0,0.21774995,13144 -84610,O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)C(O)c1ccccc1,0,0.37248647,6402 -84612,NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.25492436,10969 -84646,COCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.49144843,3736 -84666,Cc1sc2nc(SCC(=O)NCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.2661852,10418 -84678,COC(=O)c1cn(C(=O)c2cccc(C)c2)c2ccccc12,0,0.31053343,8467 -84682,CC(=O)c1ccc(NC(=O)c2cnsn2)cc1,0,0.15519503,17562 -84684,COc1ccc(Cl)cc1NC(=O)CSc1nc2sccc2c(=O)[nH]1,1,0.4026355,5569 -84691,CCOC(=O)CCCC(=O)N1CCOCCOCCN(C(=O)CCCC(=O)OCC)CCOCCOCC1,0,0.09021068,22069 -84698,Cc1ccc(NC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.22108479,12947 -84709,COc1ccccc1NC(=O)CC1SC(=N)N(c2ccccc2)C1=O,0,0.16040455,17133 -84718,Cc1ccc2c(c1)nnn2C1CCN(C(=O)Nc2ccccc2)CC1,0,0.19924138,14330 -84733,COC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.26498944,10471 -84736,CC(=O)Nc1cc[n+](C(C)C(=O)c2ccc(Br)cc2)cc1,0,0.17162526,16333 -84749,O=C(CSc1ccc(Cl)cc1)NCc1ccco1,0,0.23602378,12022 -84756,O=c1cnnc(Nc2cccc(C(F)(F)F)c2)[nH]1,0,0.18411247,15434 -84758,Cc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.1685798,16545 -84770,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3cccc(OC)c3)C2=O)cc1,0,0.3620228,6722 -84780,Cc1ccc(SCC(=O)Nc2cccc(C)c2)cc1,0,0.3441418,7289 -84800,COc1ccc(-c2csc(-c3cccnc3)n2)cc1C,0,0.63485473,1726 -84805,C#CCNc1cc(-c2ccccc2)nc2ncnn12,0,0.24587512,11494 -84807,CCOC(=O)CNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.10192836,21415 -84820,Cc1cccc(NC(=O)C(=O)NCC2CCCO2)c1,0,0.13268706,19324 -84826,CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1,0,0.08489189,22327 -84827,O=C(Nc1ccc(F)c(F)c1)c1ccco1,0,0.13528867,19149 -84831,Fc1cccc(Cl)c1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.22368695,12793 -84840,CC(=O)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.09768719,21680 -84851,COc1cc(C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC,0,0.3553813,6942 -84857,Cc1nc2ccccc2n1CC(O)COc1ccc(Br)cc1,0,0.38905302,5950 -84859,O=C(NCCCO)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.16199614,17017 -84860,CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(OC)c1,0,0.2816376,9644 -84867,C=CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S,0,0.16149782,17058 -84884,CC(C)c1cccc(OCCCCN(C)C)c1,0,0.34038436,7399 -84909,Cc1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.2156276,13300 -84928,O=[N+]([O-])c1ccc(Cl)cc1N1CCCCC1,0,0.33717728,7520 -84964,CCOC(=O)C1(CC)NC(c2ccc(OC)cc2OC)C2C(=O)N(C)C(=O)C21,0,0.14303246,18517 -84992,CN1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1,0,0.29039103,9235 -85031,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1C,1,0.70723844,1084 -85041,COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.4397277,4726 -85064,Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3)nc2cc1C,0,0.72304803,959 -85070,Cn1c(=O)c2[nH]c(N3CCN(c4cccc(O)c4)CC3)nc2n(C)c1=O,0,0.27837557,9812 -85083,CC(=O)N(C(C)=O)n1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.7197731,1000 -85085,COc1ccc(OC)c(/C=N/NC(=O)C(=O)NCc2cccnc2)c1,0,0.31158078,8426 -85087,Nn1c(Cc2ccccc2)n[nH]c1=S,0,0.15772386,17353 -85100,Cc1cc(C)cc(NC(=O)CCN2CCCC2)c1,0,0.20915413,13666 -85102,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3O,0,0.4191195,5169 -85139,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21,0,0.7860287,522 -85147,Cc1ccccc1OCC(=O)NNC(=O)CCc1ccccc1,0,0.22186415,12904 -85148,CN(C)CCn1nnc2c(=O)oc3ccccc3c21,0,0.17522134,16058 -85149,O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1,1,0.6758137,1331 -85172,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.09406845,21858 -85186,COc1cccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)c1,0,0.8187031,364 -85203,O=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19040023,14970 -85217,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC,0,0.1543227,17632 -85237,CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1,0,0.45613852,4374 -85244,CCn1ccc(C(=O)Nc2ccccc2Cl)n1,0,0.26259062,10589 -85252,CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.16022825,17150 -85263,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.13773188,18939 -85293,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccc(C)cc1,0,0.23762426,11935 -85308,O=C/C(=C\Nc1ccc(Br)cc1)c1nc2ccccc2o1,0,0.8637326,189 -85314,CCc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.2957236,9043 -85335,COc1ccc(OCCCC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.36536998,6606 -85345,COCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.15706912,17411 -85360,Cc1cc(C)cc(OCC(=O)NCCc2nc3ccccc3[nH]2)c1,0,0.31399733,8338 -85381,COc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1OC,0,0.16097972,17090 -85386,COc1ccc(Cl)cc1C(=O)NCc1ccco1,0,0.20517649,13907 -85422,CCCSc1nsc(NC(=O)CC)n1,0,0.24933702,11300 -85423,CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3s2)c1,0,0.64821184,1585 -85445,CCCCNC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1,0,0.17170729,16325 -85460,Cc1cccc(C)c1NC(=O)COC(=O)c1cccnc1,0,0.08206379,22484 -85461,Cc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1C,0,0.10168749,21431 -85511,CC1(C)C(c2ccccc2)=NC(c2ccc(Br)cc2)N1O,0,0.4918274,3726 -85529,CC(OC(=O)c1cc2sccc2n1C)C(=O)NC(C)(C)C,0,0.18458167,15397 -85533,FC(F)(F)c1nnc2ccc(Cl)nn12,0,0.19426793,14681 -85538,Nc1cccc(Nc2ccccc2)c1,0,0.33997926,7412 -85558,Cc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccc(N(C)C)cc1,0,0.18572381,15309 -85586,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1,0,0.3778589,6251 -85597,CCN(CC)c1ccc2c(Nc3ccccc3)c(C=O)c(=O)oc2c1,0,0.86329865,191 -85601,Cc1cc(NC(=O)CN2CCCC(C)C2)no1,0,0.12468705,19884 -85654,O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.26477432,10482 -85683,O=C(NCCc1ccccc1)C1CCN(c2ncccn2)CC1,0,0.21883196,13077 -85691,CN(C)c1cc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1,0,0.12561364,19835 -85692,O=C1CCC([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N1,0,0.09439221,21843 -85697,CC1=CC(C)(C)N(C(=O)CCl)c2cc(C)ccc21,0,0.86086184,202 -85704,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1cccnc1,0,0.5091842,3399 -85733,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC,0,0.4139482,5296 -85740,O=C1NC(c2ccc(Cl)cc2)Nc2ccccc21,0,0.68067104,1276 -85777,COc1ccc(Nc2nc3ccccc3s2)cc1,0,0.6042053,2085 -85798,CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3CCOCC3)c12,0,0.04538989,23446 -85805,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Cl)cc1Cl,0,0.10944519,20910 -85820,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccccc1,0,0.13101956,19453 -85821,CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.32587638,7879 -85843,Cc1ccc(OCCN2C(=O)C(=O)c3cccc(C)c32)cc1,0,0.61918885,1899 -85849,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.09457592,21835 -85850,COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.14315186,18506 -85867,Cc1ccc(OCC(O)Cn2nc(C)cc2C)cc1,0,0.19452849,14657 -85883,CNC(=O)CSc1nnc(C(C)C)n1C,0,0.15015724,17964 -85884,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.5237462,3166 -85914,O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1,0,0.24221122,11680 -85918,CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1,0,0.23225975,12237 -85921,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1cccc(Cl)c1,0,0.21859483,13092 -85934,Cn1c(NN)nc2ccccc2c1=O,0,0.3302431,7742 -85942,O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.23520136,12056 -85943,CC(NC(=O)c1cn(C(C)c2ccccc2F)nn1)c1ccncc1,0,0.15202467,17820 -85971,COc1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.4509978,4483 -85980,COc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.37232545,6408 -86002,COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.65780354,1498 -86005,CC(C)OC(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.3211817,8054 -86010,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.17946953,15780 -86018,C=CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.1192193,20255 -86044,COc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1,0,0.2615146,10639 -86051,CCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.15965267,17190 -86082,O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccccc1,0,0.66937566,1385 -86094,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,0,0.31743953,8193 -86098,CC1(C)CC(=O)c2sc(NC(=O)C(C)(C)C)nc2C1,0,0.33345094,7643 -86110,CCn1c(SCC(=O)OC)nnc1-c1ccccc1,0,0.16589342,16734 -86116,CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.18184578,15616 -86163,O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1,0,0.32513076,7909 -86174,CN(C)c1nc(N(C)C)nc(N(C#N)CCCl)n1,0,0.37512472,6335 -86178,COc1cc2c(cc1OC)/C(=N/NC(=O)c1cccc(F)c1)CCC2,0,0.5308194,3045 -86205,Cc1ccc(-n2cccn2)cc1,0,0.23240675,12222 -86215,Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3F)nc2cc1C,0,0.7028959,1119 -86225,CN(C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.13394135,19228 -86228,O=C(Nc1ccc(Cl)cn1)c1ccc([N+](=O)[O-])o1,1,0.8903124,108 -86232,CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1,0,0.3617997,6730 -86233,CN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.14448813,18391 -86243,NC1=NC2(CCCCC2)N(c2ccc(F)cc2F)C(N)=N1,0,0.5008896,3551 -86272,C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.34179118,7350 -86290,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.14028516,18746 -86322,C=CCN1C2=NCCCN2c2ccccc21,0,0.19326459,14763 -86323,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1ccccn1)c1ccc(F)cc1,0,0.3556012,6934 -86334,COc1ccccc1/C=N/NC(=O)CSc1cc(C)nc2ccccc12,1,0.79869455,465 -86365,C#CC[N+](C)(C)CC#Cc1ccccc1,0,0.31397173,8339 -86367,CCc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.10561257,21162 -86374,Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1,0,0.14501208,18342 -86381,CC(=O)Nc1ccc(OCC(O)Cn2c(CO)nc3ccccc32)cc1,0,0.2933551,9129 -86383,CCn1nnnc1SCC(=O)Nc1nc(C)c(C(=O)OC)s1,0,0.19200465,14864 -86385,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.3419891,7344 -86387,CSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C,0,0.49303105,3707 -86412,O=C1CC(C2CCCO2)C(=O)N1c1ccc(Cl)c(Cl)c1,0,0.36503106,6623 -86449,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1,0,0.13522542,19151 -86457,COc1cc(OC)c(C(=O)N2CCCC2)cc1OC,0,0.1589261,17254 -86459,COc1ccc(C(=O)Nc2ccncc2)c(OC)c1,0,0.19951952,14312 -86465,O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccccc1F,0,0.62650955,1814 -86506,CC1CCc2c(nc3ncnn3c2NCCN(C)C)C1,0,0.26250777,10594 -86528,CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Br)c1,0,0.26934004,10268 -86551,O=C(CCc1nc(-c2ccccc2Cl)no1)NCC1CCCO1,0,0.12168427,20095 -86565,Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C,0,0.056325227,23295 -86577,CC(CN1CCOCC1)OC(=O)Cc1ccccc1,0,0.17771874,15894 -86582,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCOC,0,0.25189978,11145 -86587,CSc1ncc(CO)n1Cc1ccccc1,0,0.23137459,12303 -86589,CCOc1cc2c(cc1C=O)OC(C)C2,0,0.47040826,4114 -86615,CC(=O)Nc1nonc1NC(=O)COc1ccccc1,0,0.120688364,20152 -86636,C/C(=N\NC(=O)c1ccncc1)c1cccs1,0,0.2502417,11241 -86639,CCN(CC)C(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.11105791,20816 -86648,Cc1ccc(NC(=O)COC(=O)c2cccnc2)cc1,0,0.10758243,21046 -86695,Cn1cccc1-c1nc2ccccc2n1C,0,0.17867099,15827 -86711,COCC(=O)N/N=C(\C)CC(=O)NCc1ccco1,0,0.10477004,21213 -86717,CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCCCCCC1,0,0.20560595,13881 -86743,O=C(/C=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.5343498,2990 -86750,CCCCNC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1,0,0.34833512,7159 -86782,COc1ccccc1N(CC(O)Cn1nc(C)cc1C)S(=O)(=O)c1ccccc1,0,0.37664318,6290 -86798,COC(=O)C1=C(C)NC(=S)NC1c1sccc1C,0,0.30886456,8521 -86840,Clc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.30489025,8674 -86843,CC(C)CNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.14488246,18352 -86857,COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.33976546,7419 -86878,Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1C,0,0.18229851,15576 -86883,O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1,0,0.5454025,2838 -86926,O=C(NCc1ccc2c(c1)OCO2)c1ccco1,0,0.14786954,18125 -86935,N#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.24893165,11323 -86952,COc1cccc(-c2noc(CCC(=O)NCC3CCCO3)n2)c1,0,0.10067896,21490 -86980,CCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O,0,0.21964833,13035 -86988,CC(=O)NNc1nc(-c2ccccc2)cs1,0,0.28999302,9258 -86992,CCCc1nc2ccccc2n1Cc1ccccc1OC,0,0.4889272,3779 -87007,CCCC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.09132212,22008 -87016,CCC(C)(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.29304922,9139 -87036,O=[N+]([O-])c1ccc2nc(CN3CCCCC3)[nH]c2c1,0,0.28818536,9340 -87053,CCOc1cc(OCC)cc(C(=O)NCCCN2CCOCC2)c1,0,0.174375,16113 -87055,CC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.27330396,10051 -87061,CC(C)c1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,0,0.7630994,673 -87072,CCOC(=O)c1sc(Nc2ccc(F)cc2)nc1C,0,0.49275154,3710 -87104,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1,0,0.18884891,15071 -87107,O=C(Nc1ccc(Cl)cc1)c1ccc2nsnc2c1,0,0.38179204,6143 -87150,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.45214936,4460 -87156,COc1ccc([N+](=O)[O-])cc1NCc1cccnc1,0,0.2723864,10096 -87182,Cc1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.2961976,9023 -87191,CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1,0,0.45710868,4349 -87207,COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1OC,0,0.704403,1105 -87226,CC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1C,0,0.21611644,13261 -87230,COCCCNc1c2c(nc3nnnn13)CCCC2,0,0.23128225,12307 -87247,CCS(=O)(=O)N1CCC(C(=O)O)CC1,0,0.13660453,19038 -87252,CCOC(=O)c1cnc(N2CCN(C)CC2)[nH]c1=O,0,0.19320253,14772 -87274,Cc1nc([N+](=O)[O-])c(NCCO)n1Cc1ccccc1,0,0.35718384,6887 -87291,O=C(N/C(=C\c1ccc(F)cc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.10914015,20931 -87316,CCn1cc(-c2ccnc3cc(C(=O)O)nn23)c(C)n1,0,0.07349276,22798 -87325,CC(C)Sc1nc2ncnc(N)c2[nH]1,0,0.3761288,6307 -87337,COc1ccc2[nH]c(=O)c(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2c1,0,0.3946959,5808 -87347,Fc1ccccc1CSc1nnc(-c2cccnc2)o1,0,0.17317142,16210 -87349,COc1ccc(CCNC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.16737224,16635 -87350,Nc1ccc(CN2CCOCC2)cc1,0,0.22223522,12881 -87353,COc1cc(OC)c(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc1OC,1,0.65360343,1539 -87354,O=C(NCCCCNC(=O)C(F)(F)F)C(F)(F)F,0,0.17393604,16152 -87370,Cc1[nH]nc(S(=O)CC(=O)O)c1[N+](=O)[O-],0,0.14773674,18134 -87387,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.12169094,20092 -87400,COc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.3575447,6870 -87421,COc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.31990767,8110 -87430,COc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.57807904,2419 -87448,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.43208432,4895 -87458,CCc1onc(C)c1C(=O)O,0,0.10790553,21019 -87464,NNC(=O)C(=O)NCCCN1CCOCC1,0,0.09719733,21700 -87495,O=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)cc1,0,0.38244137,6122 -87519,CC(=O)OCCn1c(C)[n+](CCOC(C)=O)c2cc(Cl)c(Cl)cc21,0,0.3752861,6330 -87547,Cc1cc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1F,0,0.30954096,8492 -87553,Cc1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1,0,0.18119435,15660 -87574,Cc1c(S(=O)(=O)N2CCCC(C(=O)O)C2)cnn1C,0,0.11063805,20844 -87578,COCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.06543205,23064 -87589,CC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1,0,0.33611825,7553 -87600,COc1ccccc1CN1CCCCC1C(=O)O,0,0.20914511,13667 -87606,C=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17594106,16005 -87616,COc1cc(OC)cc(C(=O)N/N=C2/SCC(=O)N2Cc2ccco2)c1,0,0.33648327,7541 -87638,C=CC#CC1(O)CC(C)[N+](C)(C)CC1C,0,0.43440917,4843 -87646,CC(C)N(C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1)C(C)C,0,0.1444415,18394 -87674,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1Cl,0,0.43245882,4885 -87677,COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccccc1,0,0.08082641,22536 -87680,CCC[n+]1c(C)sc2c(OC)ccc(OC)c21,0,0.41030797,5385 -87701,CCOc1ccc(NC(=S)NCc2ccco2)cc1,0,0.32120657,8052 -87706,C[N+](C)(C)CCOc1ccc([N+](=O)[O-])cc1,0,0.24823599,11352 -87716,CCn1c(SCC(N)=O)nnc1C(C)C,0,0.11174169,20764 -87718,CCn1c(SCC(=O)NCCc2ccccc2)nnc1C(C)C,0,0.1357149,19113 -87723,O=C1Cc2ccccc2C(c2ccc(Cl)cc2Cl)N1,0,0.68455446,1253 -87726,O=C1C2C(C(=O)N1c1ccccc1)N1CCCN1C2c1ccccc1,0,0.3391617,7444 -87732,CN(C)C(=O)CCSc1nnc(-c2ccco2)o1,0,0.115538284,20511 -87734,Cc1ccccc1-c1nnc(SCCC(=O)N2CCOCC2)o1,0,0.06092007,23185 -87736,O=C(CCS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.119655125,20230 -87757,O=C(CCSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,0,0.03461349,23528 -87760,Cn1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cn1,0,0.09214078,21969 -87769,CC(C)c1nc2ccccc2n1CC(O)COC1CCCCC1,0,0.37320364,6383 -87824,COc1cc(OC)cc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1,0,0.70704377,1085 -87827,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1,0,0.14668654,18208 -87831,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1,1,0.9516984,16 -87852,O=C1NC2(O)C(=O)c3ccccc3C2(O)N1,0,0.30109224,8816 -87866,CNC(=S)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1,0,0.06310482,23128 -87893,O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,0,0.4321463,4893 -87900,CC(C)(C)c1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1,0,0.5046749,3483 -87921,COc1cccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.2755262,9940 -87925,C/C(=N\NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.40146193,5607 -87935,COC(=O)C(C)(C)ONC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.17977546,15760 -87936,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2cccc(Cl)c2C)CC1,0,0.30890298,8517 -87942,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NCCc1ccccc1,0,0.124001764,19928 -87943,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccc(F)cc1,0,0.11376457,20635 -87978,COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccccc2F)no1,0,0.24190201,11698 -87980,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1,1,0.8096508,407 -87988,CN(C)c1ccc(/C=N/NC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.44835743,4552 -87991,O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])o1,1,0.9090664,69 -88011,COCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.30066085,8838 -88022,CC(C)Oc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.6084239,2039 -88046,Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c(Cl)c1,0,0.49486354,3673 -88056,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.47769985,3980 -88059,COc1cc2c(C(=O)NCCN(C)C)cn(CC(C)C)c(=O)c2cc1OC,0,0.2182351,13120 -88082,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1OC,0,0.9450611,25 -88085,CCOc1ccccc1NC(=S)N1CCCc2ccccc21,0,0.3681078,6527 -88101,CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.4925865,3715 -88107,S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.22036004,13003 -88132,Cc1ccccc1C1C(C#N)=C2N=C(N)c3ccccc3N2C2=C1C(=O)CCC2,0,0.62001836,1889 -88187,O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1,0,0.32891163,7775 -88247,CCCCN(C)C(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.5688646,2527 -88253,Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12,0,0.66668284,1416 -88259,O=C(NCCN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1,0,0.2412883,11737 -88278,CNC(=O)C1CC(=O)N/C(=N/N=C(\C)c2ccc(F)cc2)S1,0,0.16732667,16636 -88282,COCCCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14270543,18548 -88289,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(OC)cc1,0,0.1454139,18311 -88308,Cc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccccc2F)C(=O)O1,0,0.7225426,964 -88311,Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1,0,0.5459242,2828 -88342,CC(=O)c1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,0,0.14555605,18303 -88359,COc1ccc(OC)c(/C=N/OC(=O)Nc2ccc(Cl)cc2)c1,0,0.6277572,1798 -88364,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccco2)cc1,0,0.41141254,5351 -88372,Cc1ccc(C)c(NC2=C(Cl)C(=O)OC2OC(C)C)c1,0,0.47683728,4002 -88397,O=C(N/N=C/c1cccs1)c1cncc(Br)c1,0,0.3063548,8619 -88430,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1Cl,0,0.13940656,18809 -88445,COc1cccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)c1,0,0.2054396,13893 -88464,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2C)CC1,0,0.37473,6347 -88483,CCCc1nn(C)c(C(N)=O)c1[N+](=O)[O-],0,0.09635827,21755 -88500,COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)n[nH]c1=S,0,0.22737639,12552 -88509,O=C(N/N=C1\CCCc2ccccc21)c1cccc(Br)c1,0,0.5247801,3144 -88528,CC(/C=N/NC(=O)c1cccnc1)=C\c1ccccc1,0,0.6091899,2027 -88532,CCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1,0,0.23328711,12166 -88534,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.23201089,12256 -88542,Cc1ccnc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.12018024,20199 -88555,CC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1cccc(Cl)c1)C2,0,0.28546983,9467 -88574,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.32079142,8069 -88576,CCOc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1,0,0.52760744,3109 -88594,Cc1c(Cl)cccc1NC(=O)CN1CCN(CCN=CC2=C(O)CC(c3ccccc3)CC2=O)CC1,0,0.380244,6193 -88612,N#Cc1nnn(Cc2ccccc2)c1N,0,0.22928564,12444 -88626,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.21094692,13547 -88642,N/C(=N\[N+](=O)[O-])N1CCN(C(=O)c2ccccc2)CC1,0,0.10037355,21511 -88681,C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)N1,0,0.38010544,6197 -88703,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccccc1F,0,0.17597263,16003 -88724,O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.092075124,21976 -88726,COc1ccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.8191143,362 -88759,COc1c(Br)cc(Br)cc1/C=C1/C(=O)N=C(N)N1C,0,0.7513009,750 -88771,CC(C)OC(=O)Nc1ccc(N=C(N)N[N+](=O)[O-])cc1,0,0.2629203,10572 -88792,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccccc2F)S1,0,0.15762393,17365 -88794,Cc1cccc(NC(=O)Cn2nnc3ccccc32)c1,0,0.19056538,14954 -88799,CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1,1,0.51467335,3314 -88807,CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.37808132,6244 -88820,COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1,0,0.2253292,12676 -88826,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,0,0.69764525,1167 -88844,Cc1csc(N/N=C\c2cccnc2)n1,0,0.25215182,11133 -88888,COc1ccc(CNC(=O)C2CCCN2C)cc1OC,0,0.103580594,21307 -88889,Cc1[nH]nc2c1C(C(C)c1ccccc1)C(C#N)=C(N)O2,0,0.25039294,11231 -88901,Cc1ccc2sc(C)[n+](CCO)c2c1,0,0.38505507,6057 -88937,CC(C)CCNC(=O)C(=O)Nc1ccccc1,0,0.1788159,15815 -88979,CCOC(=O)CC(NC(=O)c1ccccc1)c1ccc(OC)cc1,0,0.18116517,15662 -88984,CCc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.6388313,1684 -88990,O=C(Cn1cc([N+](=O)[O-])cn1)NCCc1c[nH]c2ccccc12,0,0.08605505,22280 -89013,Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2)c(=O)c1C#N,0,0.37619373,6304 -89020,CC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.3541102,6997 -89030,CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.3167473,8231 -89035,CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1OCC,0,0.2594189,10742 -89073,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)oc12,0,0.61453295,1960 -89111,CC1=C(C(=O)NC(C)c2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.19641341,14512 -89127,O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.77720946,577 -89129,Cc1ccc(C)c(NC(=S)Nc2cccnc2)c1,0,0.22756237,12536 -89130,S=C(Nc1ccccc1Cl)N(Cc1cccnc1)Cc1ccco1,0,0.19092122,14932 -89133,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.30570605,8639 -89148,Cc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1C,0,0.74898,776 -89166,CCOC(=O)c1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.32221326,8009 -89175,CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC,0,0.3216157,8036 -89177,CCc1ccccc1NC(=S)N(Cc1ccc(Cl)cc1)CP(=O)(OC)OC,0,0.37974432,6204 -89215,CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.4088248,5424 -89221,CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0,0.48914546,3777 -89294,CCC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1,0,0.35009757,7113 -89297,CNC(=O)CSc1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,0,0.17658608,15969 -89304,C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.13812695,18911 -89356,Cn1cccc1CC(=O)N/N=C\c1ccccc1,0,0.20965688,13628 -89357,O=C(C[n+]1ccccc1)N/N=C/c1ccccc1F,0,0.22687258,12586 -89370,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.13332154,19277 -89372,CCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.22958678,12428 -89413,Cc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCNCC2)c1C,0,0.50327915,3507 -89427,C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.19645402,14509 -89455,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1,0,0.15582556,17519 -89471,COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccc(C)cc2C)c1=O,0,0.6331603,1740 -89473,COc1ccc(CCNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1OC,0,0.49047416,3752 -89483,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.1915769,14889 -89530,O=C1CC(=O)CC(c2ccccc2)C1,0,0.24605721,11479 -89540,CN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O,0,0.29738227,8975 -89553,Cc1ccc(N)c(C(=O)c2ccc(Br)cc2)c1,0,0.50137115,3542 -89569,Cc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1,0,0.04477618,23454 -89576,Cc1cccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c1,0,0.23081751,12339 -89591,Cc1ccccc1CNC(=O)Cc1cccs1,0,0.17559013,16030 -89599,CN1C(=O)CSc2ccc(NC(=O)NCc3ccccc3)cc21,0,0.20359549,14018 -89629,Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1,0,0.29661393,9009 -89630,CCCCN(C)CCNC(=O)CSCc1ccc(C)cc1,0,0.12795007,19670 -89631,Cc1ccc(CSCc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.2590726,10770 -89638,CCc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.31995386,8107 -89658,COc1cccc(CNC(=O)CCSCc2ccccc2F)c1,0,0.16890375,16517 -89659,O=C(CCSCc1ccccc1Cl)NCc1cccs1,0,0.20144539,14158 -89660,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCOC)s1,0,0.4361742,4807 -89675,CC(NC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccccc1,0,0.28134954,9656 -89677,CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N,0,0.4475212,4582 -89696,O=C(c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1,1,0.5563803,2688 -89707,O=C(c1ccccc1)c1cccs1,0,0.298508,8934 -89718,Clc1ccccc1C1NCc2ccccc2-n2cccc21,0,0.7793754,561 -89719,O=C(CCSCc1ccc(Cl)cc1)NCc1cccs1,0,0.16341159,16900 -89737,CCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1,0,0.15946643,17204 -89743,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1,0,0.4083787,5432 -89781,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCc1ccccn1,0,0.062533826,23143 -89797,COc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCC2)CC1,0,0.045789383,23442 -89825,O=C1C2CCCN2C(c2cccs2)N1c1ccc(F)cc1,0,0.28245184,9597 -89828,COCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12,0,0.17237729,16275 -89829,Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C,0,0.2991525,8906 -89847,CCOCCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.1262422,19796 -89849,O=[N+]([O-])c1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1,0,0.30106813,8818 -89876,Cc1ccc(C)c(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c1,0,0.26504895,10468 -89877,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1OC,0,0.23874806,11866 -89878,CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OC(C)C)cc1,0,0.27869982,9789 -89887,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2F)o1,0,0.18590936,15293 -89895,CCc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.32303903,7975 -89938,O=C1N(c2cccc(Cl)c2)C(c2cccnc2)N2CCCN12,0,0.20775647,13739 -89953,Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1,0,0.40685108,5465 -89982,Cc1cc(Cl)ccc1OCCn1cncn1,0,0.2789803,9774 -89983,Cc1ccccc1OCCCn1c(CO)nc2ccccc21,0,0.44886962,4533 -89984,Fc1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.5032449,3508 -89986,Cc1ccc(-c2nnn3c2nc(Cl)c2ccccc23)cc1,1,0.85415477,226 -89988,O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccc(F)cc1,0,0.5421536,2887 -89992,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1,0,0.076444656,22701 -90006,O=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1,0,0.25923917,10761 -90076,CC(C)CCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.11715509,20409 -90082,Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.092511505,21949 -90121,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.28374583,9531 -90129,Cc1cccc(C)c1NC(=O)N1CCCCCCC1,0,0.12665209,19766 -90132,CCN(CC)CCNC(=O)/C(=C/c1cn(CC)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1,1,0.30031142,8856 -90138,COc1cccc(-c2cc(C(F)(F)F)nc(-n3ccc([N+](=O)[O-])n3)n2)c1,0,0.5747913,2456 -90150,NC(=O)c1cccc2cc3ccccc3cc12,0,0.49716762,3624 -90160,CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1,0,0.58191836,2363 -90165,CCC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1,0,0.52279073,3183 -90185,COc1ccc(OCC(=O)NC(CC(=O)O)c2ccc(OC)c(OC)c2)cc1,0,0.10627896,21120 -90190,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.22729383,12556 -90198,COc1ccc(N(C(C)C(=O)NN=C2CCCCCCC2)S(C)(=O)=O)cc1,0,0.1772429,15921 -90219,CCOC(CNC(=O)Cn1nc(C)c2ccccc21)OCC,1,0.18047392,15712 -90223,CCOC(=O)N1CCN(c2c(N3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.16247207,16968 -90225,CCOC(=O)C1CCCN(c2c(NCCc3cccc(C)c3)c(=O)c2=O)C1,0,0.15909925,17233 -90239,COc1cc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc(OC)c1OC,0,0.34298107,7318 -90286,CC1CC(C)CN(C(=O)CSc2ccsc2[N+](=O)[O-])C1,0,0.13672215,19031 -90295,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)c(OC)c1,0,0.29329485,9131 -90310,CC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)c(=O)c2=O)CC1,0,0.24513409,11537 -90325,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1,0,0.22912334,12458 -90334,COc1ccc(NC(=O)CCn2cccc2)c(OC)c1,0,0.09689668,21718 -90346,O=C(O)CCN1CC2([N+](=O)[O-])CC=C(OCCO)C([N+](=O)[O-])(C1)C2,0,0.14715509,18174 -90351,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.13548148,19134 -90361,CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1,0,0.23485191,12077 -90366,COc1cccc(NC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.25399673,11025 -90411,O=C(NS(=O)(=O)Oc1ccc(F)c(Cl)c1)OC[C@@H]1CCCN2CCCCC12,0,0.21745016,13164 -90424,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1,0,0.18245429,15560 -90460,C=CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc2c1=O,0,0.7526487,742 -90470,CCOc1ccc(C(CC(=O)O)n2cnnn2)cc1OC,0,0.14562438,18295 -90472,Cc1cccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-],0,0.21256445,13435 -90475,CCn1c(C)nc([N+](=O)[O-])c1C(=O)O,0,0.28212354,9615 -90479,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC,0,0.10454113,21237 -90483,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O,0,0.07117708,22891 -90521,Cc1c(C(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.32358038,7958 -90527,Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(F)cc3F)c(=O)c21,0,0.26289016,10573 -90539,COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1,1,0.5939649,2212 -90550,CCOC(=O)NC(O)C(=O)c1ccc(F)cc1,0,0.16077466,17106 -90558,CCOc1ccc(C(CC(=O)O)n2cnnn2)cc1,0,0.1870935,15198 -90595,Cc1ccc(CNC(=O)C2CC(=O)N(CCC(C)C)C2)cc1,0,0.11740233,20394 -90605,O=C(Nc1cccc(O)c1)c1ccc([N+](=O)[O-])cc1Cl,0,0.42976046,4943 -90611,O=C(CN1CCC(n2cnc3cc(F)ccc32)CC1)Nc1ccccc1Br,0,0.29933417,8898 -90621,Cc1nnc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)s1,0,0.10577901,21152 -90623,CC(=O)c1cccc(NC(=O)c2csc3c2CCCCC3)c1,0,0.35744363,6874 -90632,Cc1ccc(CNC(=O)C2CCCN(c3nc4ccsc4c(=O)s3)C2)cc1,0,0.5092673,3398 -90633,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1,0,0.41944748,5159 -90638,Cc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1,0,0.34452692,7278 -90642,CC(Nc1nc2ccccc2n2cnnc12)c1ccccc1,0,0.48714218,3820 -90677,O=C(/C=C/c1ccc(F)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.38386893,6089 -90700,O=C(O)c1ccccc1N/C=C\[N+](=O)[O-],0,0.4369729,4785 -90728,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.050421707,23392 -90730,COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1,0,0.19358774,14735 -90733,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.14662099,18211 -90755,CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.4696805,4129 -90772,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.17557338,16033 -90774,CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)n[nH]c1-c1cccc(OC)c1,0,0.48306826,3890 -90791,COc1cccc(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.22644985,12617 -90793,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1,0,0.11150343,20781 -90819,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1ccncc1,0,0.47724923,3992 -90829,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1C,0,0.3483584,7157 -90836,CCCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.15752514,17374 -90873,COc1ccccc1NC(=O)/C=C\C(=O)O,0,0.20120272,14182 -90876,CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccccc23)C1,0,0.31948224,8121 -90882,COc1cc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc(OC)c1OC,0,0.24171653,11713 -90891,O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2,0,0.60885286,2031 -90908,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C,0,0.185476,15332 -90924,COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1,0,0.39134505,5885 -90934,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccc(Cl)c(Cl)c2)cc1,0,0.25259992,11100 -90944,Cn1c(C(=O)O)c(C=O)c2ccccc21,0,0.386043,6034 -90945,O=C(O)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.277001,9870 -90951,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.10763808,21042 -90963,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1,0,0.15095375,17909 -90982,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.1616301,17053 -91001,COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1,0,0.2040921,13984 -91023,CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.20174521,14140 -91026,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1,0,0.24639325,11462 -91037,Cc1cc(C)cc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.3639598,6665 -91060,O=C1NC(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1,0,0.523257,3175 -91072,Cc1ccc(NCc2ccccc2O)c(C)c1,0,0.50133073,3543 -91073,Cc1ccc(NCc2ccccc2O)cc1C,0,0.5418117,2893 -91129,O=C(O)C(CO)N=Cc1c(O)c2ccccc2oc1=O,0,0.3347161,7610 -91143,COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC,0,0.55175143,2741 -91157,CN(C)c1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.12388559,19937 -91158,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)cc1,0,0.43344444,4862 -91195,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1OC,0,0.032174546,23533 -91199,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1,0,0.18027292,15725 -91204,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NC(C)CC)ccc21,0,0.08838389,22170 -91213,Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.35827813,6848 -91215,CCCCN(C)CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3C)cc12,0,0.15015356,17965 -91223,COCCN(CCOC)C(=O)c1ccc(SCc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.19462839,14650 -91247,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.11421758,20612 -91292,COc1cccc(CNC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.18575074,15308 -91298,C=CCN(C(=O)c1cccc(N2C(=O)C3CC=CC(C)C3C2=O)c1)c1ccccc1,0,0.20794818,13730 -91348,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3n[nH]c(C)c3c2=N)cc1,1,0.8118514,400 -91359,CCOCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1,0,0.1559243,17511 -91433,Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccco3)ncnc21,0,0.67643595,1326 -91447,CN(C(=O)CCn1c(=S)oc2ccccc21)c1ccc(F)cc1,0,0.39228374,5865 -91461,CCN(CC)C(=O)Cn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.06295822,23132 -91470,CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1,0,0.48720077,3814 -91479,COc1ccc(CCNC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.10631989,21115 -91487,Oc1[nH]c2ccccc2c1C=NCc1ccc(Cl)cc1,0,0.68434983,1255 -91522,CCC(Sc1nc2ccccc2o1)C(=O)O,0,0.2598714,10718 -91527,Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1,1,0.8116818,401 -91541,Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccccc2)cc1,0,0.13299546,19294 -91549,CCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O,0,0.31763154,8186 -91579,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OC,1,0.1143303,20600 -91622,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.12397238,19929 -91665,CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.20265599,14082 -91673,O=C1OCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1,0,0.600691,2124 -91675,CCOC(=O)Cn1nc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1C,0,0.124667965,19885 -91679,Cc1cccc(NC(=O)CCn2cnnn2)c1,0,0.14411141,18426 -91690,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccc(O)cc1,0,0.44825068,4557 -91711,C/C=N/NC(=O)CCCC(=O)N/N=C/C,0,0.4501702,4507 -91732,Cc1ccc(C(=O)Nc2cccnc2)cc1[N+](=O)[O-],0,0.16150823,17056 -91750,CCN(CC)C(=O)C[n+]1ccc(C(N)=O)cc1,0,0.07028489,22924 -91755,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1,0,0.111218534,20806 -91770,O=C(O)c1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1,0,0.7501163,763 -91776,CCc1cccc(NC(=S)N(CCOC)C(C)c2ccco2)c1,0,0.32248235,8002 -91782,Cc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.090871856,22031 -91795,CC(=O)c1cccc(NS(C)(=O)=O)c1,0,0.15037732,17950 -91824,O=C(Nc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.07260125,22835 -91845,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1Cl,0,0.21007948,13601 -91855,CN1CCC(=NNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)CC1,0,0.17223674,16283 -91864,Cc1cc(C)c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1,0,0.5526936,2732 -91866,COc1ccc(O)c(CNn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1,0,0.8209419,353 -91867,Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1,1,0.7547169,731 -91898,Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-],0,0.15909363,17234 -91917,COc1ccc(N2CCC(CNC(=S)Nc3cc(C)ccc3C)C2)cc1,0,0.5593676,2641 -91919,CCCCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.112950176,20687 -91924,COc1ccc(OC)c(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1,0,0.09840329,21632 -91933,CCOc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.23776473,11924 -91939,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.1846283,15393 -91953,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2F)cc1OC,0,0.44431037,4637 -91986,NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,0,0.7045631,1104 -91989,CCCOc1ccc(C(CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.16292627,16934 -92000,O=C(O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccco1,0,0.17064339,16406 -92022,CCc1sc(NC(=O)CCC(=O)O)nc1-c1cc2ccccc2oc1=O,0,0.49851596,3600 -92032,Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1,0,0.23369324,12138 -92046,CC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.5863083,2303 -92058,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.088819616,22143 -92096,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3ccc(F)cc3)c2c1,0,0.58471155,2328 -92098,COc1ccc(N2CCN(C(CNC(=O)C(C)(C)C)c3cccnc3)CC2)cc1,0,0.24092653,11761 -92107,COc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c(OC)c1,1,0.8313092,304 -92117,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1ccc(F)cc1,0,0.33023757,7743 -92120,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1,1,0.32394743,7943 -92121,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.18893921,15064 -92124,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1ccccn1,0,0.26216534,10607 -92138,Cc1ccc(-c2nc(C=Nc3ccccc3)c(O)o2)cc1,0,0.5797488,2393 -92156,CCOc1ccccc1NC(=S)NCc1cccn1C,0,0.12107454,20127 -92165,CCCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.56808645,2533 -92177,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(O)cc1,0,0.34134007,7364 -92192,COc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12,0,0.77190703,609 -92196,O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.7214705,979 -92197,O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O,0,0.74677116,788 -92218,CCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.16181341,17036 -92222,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1)OCC,0,0.124534294,19894 -92232,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1,0,0.18830341,15108 -92233,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(OC)cc2)CC1,0,0.14882733,18052 -92238,CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCOCC1,0,0.12304685,19980 -92240,CC(C)CCN(C(=S)Nc1cccc(F)c1)C1CCN(C(C)C)CC1,0,0.31662065,8241 -92258,COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.57913613,2403 -92272,O=C(O)c1cccnc1SCc1cccc(Cl)c1,0,0.15662806,17448 -92285,Cc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-],0,0.2501331,11248 -92293,COc1ccc(C(NC(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.35361648,7018 -92315,CCOC(=O)N1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,0,0.14352235,18477 -92336,Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.2682019,10327 -92359,Cc1cc(C)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2c1,0,0.23623449,12008 -92362,Cc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1,0,0.28761557,9366 -92363,CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1,0,0.5533568,2723 -92373,COC(=O)CSCC(=O)Nc1nnc(-c2cccc(C)c2)s1,0,0.17679052,15956 -92376,COC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.13248537,19338 -92377,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(O)cc1,0,0.39116764,5890 -92382,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.1187417,20295 -92395,Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.6207522,1885 -92401,O=C(Nc1nc2c(F)cccc2s1)C1=COCCO1,0,0.46983647,4127 -92409,COCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c([nH]c3ccccc32)c1=O,0,0.18481436,15371 -92418,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(Cl)s1,0,0.6011007,2117 -92432,COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.04622783,23439 -92456,COc1cccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.16192834,17022 -92474,CCN(CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3,0,0.14796041,18121 -92476,CCN(CC)CCN(C(=O)c1ccccc1OC)c1nc2ccc(F)cc2s1,0,0.57796854,2421 -92486,CC(=O)N(CCCN(C)C)c1nc2ccc(C)cc2s1,0,0.31189498,8417 -92540,Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.33910745,7450 -92541,Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.33902374,7453 -92546,CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(Cl)cc2s1,0,0.5997563,2134 -92556,O=C(NCCc1nnc2ccc(NCc3ccc(F)cc3)nn12)c1ccccc1,0,0.20234221,14098 -92573,CCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C,0,0.67534816,1336 -92603,O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.17672057,15960 -92611,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1Cl,0,0.19116344,14915 -92618,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2cccs2)c2ccccc21,0,0.09825866,21640 -92626,CN(C)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(Cl)cc2s1,0,0.6278148,1797 -92687,Cc1ccc(SCCC(=O)Nc2nccs2)cc1,0,0.24365276,11601 -92728,CC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(O)C1,0,0.45991507,4309 -92731,Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)o2)c1,0,0.30350274,8732 -92739,CC(C)(CO)NCC(O)Cn1cc(C=O)c2ccccc21,0,0.24368355,11600 -92743,COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.034661997,23526 -92777,O=C(Nc1ccc(F)cc1F)C1(c2cccs2)CCOCC1,0,0.18365687,15472 -92780,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3ccncc3)c3ccco3)CC2)cc1,0,0.1733391,16196 -92830,FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.28254458,9592 -92840,COc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OC)c1OC,0,0.5676867,2539 -92853,CC(C)Cc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2716345,10141 -92862,CC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1,0,0.40036914,5645 -92870,Cc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.21596363,13279 -92878,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1c(F)cccc1F,0,0.22939831,12436 -92885,O=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21,0,0.22853775,12488 -92894,CCOC(=O)c1sc(=NC(=O)c2ccc(OC(C)C)cc2)n(C)c1C,0,0.3950716,5797 -92899,CC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.079061516,22626 -92906,CCOC(=O)c1csc(NC(=O)CCSc2ccccc2)n1,0,0.23404226,12119 -92928,CCn1c(SCc2ccccc2)nc2c(c1=O)SCC2,0,0.22519647,12687 -92941,COC(=O)C1=C(NC(=O)c2ccccc2C)CCS1,0,0.22926685,12445 -92950,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.16858394,16543 -92953,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)cc1,0,0.19613843,14534 -92960,CN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1ccccc1,0,0.7362304,863 -92975,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.29325104,9133 -92999,CCOc1ccc(-c2ccc(SC)nn2)cc1,0,0.27878064,9785 -93002,CCOc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1,0,0.09500483,21809 -93016,CCOC(=O)c1sc(=NC(=O)c2ccc(C)cc2)n(C)c1C,0,0.37225702,6411 -93039,O=[N+]([O-])c1cccc(-c2ncc3ccccn23)c1,0,0.37697676,6281 -93048,CC(=O)Nc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.4023504,5576 -93059,CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,0,0.49958515,3577 -93067,CNC(=S)N1CCn2cccc2C1c1cc(OC)c(OC)c(OC)c1,0,0.36514577,6618 -93076,COc1ccc(NC2(C#N)CCCCC2)cc1,0,0.32068124,8075 -93087,Cc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1C,0,0.80749696,421 -93089,COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2Cc2ccccc2)cc1,0,0.09017042,22071 -93110,O=C(c1cccs1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.2804433,9704 -93117,Cc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.23982844,11806 -93122,CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)OC,0,0.13635437,19059 -93133,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2c(F)cccc2s1,0,0.46364456,4225 -93137,Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.21774213,13145 -93148,COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c(OC)c1,0,0.7428509,816 -93151,Cc1ccc(C)c(NCC(O)c2ccccc2)c1,0,0.2745999,9980 -93156,COc1ccccc1-c1ccc(SCc2ccc([N+](=O)[O-])cc2)nn1,0,0.4116641,5347 -93160,COc1cccc(-c2ccc(SCc3ccccn3)nn2)c1,0,0.19408233,14702 -93174,Cc1ccc(C)c(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1,0,0.29627237,9020 -93176,O=C(O)c1ccc(-c2ccccn2)s1,0,0.18297401,15524 -93195,CC12CC3(C)CC(C)(C1)CC(C(N)=O)(C2)C3,0,0.18334487,15500 -93200,Fc1ccccc1CSc1nnc2ccc(-c3ccncc3)nn12,0,0.15842791,17292 -93206,COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.23201585,12255 -93215,NNc1nc(-c2ccccc2)c2ccccc2n1,0,0.6969149,1171 -93231,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.07937291,22615 -93241,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccccc2)cc1,0,0.16858391,16544 -93251,Cc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.07217395,22847 -93256,COc1ccc2nc(Nc3ccccc3)sc2c1,0,0.60480297,2079 -93269,O=C(Cn1ccccc1=O)c1ccc(Cl)cc1,0,0.32813534,7806 -93295,Cc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1,0,0.40161374,5600 -93319,CCOC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)ns1,0,0.23148088,12293 -93320,CCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)cc2)ns1,0,0.21676944,13214 -93328,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,0,0.15155186,17859 -93360,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1,0,0.14596242,18262 -93416,CCc1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1,0,0.25063345,11215 -93422,CCN1CCc2c(OCC(=O)Nc3cccc(C)c3)cccc2C1=O,0,0.2578289,10834 -93439,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.3590134,6819 -93442,O=C(NCC(c1ccco1)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.12263582,20010 -93443,O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO,0,0.104230665,21261 -93463,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCO2)cc1OC,0,0.32051545,8082 -93468,COc1ccc(/C=N/S(=O)(=O)c2ccc(C)cc2)cc1,0,0.49099314,3743 -93487,CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1,0,0.2197079,13032 -93520,CC(NC(=S)Nc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.12429602,19914 -93530,O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1c(F)cccc1F,0,0.1582756,17297 -93541,CCC(C)Nc1nc2c(C)cccn2c(=O)c1C=Nc1ccc(OC)cc1,0,0.45219174,4459 -93554,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1OC,0,0.15784042,17344 -93561,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1,0,0.1768529,15952 -93564,Cc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.5445596,2849 -93587,O=C(COc1ccccc1)NNc1nc2c(F)cc(F)cc2s1,0,0.67421347,1348 -93596,Nc1ccc(N=Nc2ccccc2)cc1,0,0.40475786,5510 -93597,CCN1CCN(C(c2cccs2)C(C)NC(=S)Nc2cccc(C)c2C)CC1,0,0.16278255,16950 -93607,COc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.09382861,21873 -93624,O=C(NNc1nc2c(F)cc(F)cc2s1)C1=COCCO1,0,0.5421464,2888 -93655,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.39842105,5706 -93658,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccccc1,0,0.50429976,3489 -93661,Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1,0,0.29474854,9081 -93683,COc1ccc(N/C(=C/[N+](=O)[O-])SC)cc1,0,0.25054342,11221 -93706,O=c1c2c(nc3nc(NCc4cccc(Cl)c4)[nH]n13)CCC2,0,0.34854782,7149 -93710,CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.66267985,1450 -93731,Cn1c(=O)n(C)c2cc(/C=N/NC(N)=S)ccc21,0,0.39515382,5794 -93771,CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC,0,0.5375611,2948 -93772,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1[N+](=O)[O-],0,0.18136616,15644 -93780,Cn1ccc(=NC=C(C#N)C#N)c2ccccc21,0,0.30208442,8782 -93795,NC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.17536831,16045 -93797,O=C1NCCC/C1=N/Nc1ccc(F)cc1,0,0.3259923,7872 -93810,Cn1c(O)c(/C=N/Nc2ccccc2)c(=O)n(C)c1=O,1,0.4626055,4248 -93820,CC(C(=O)c1c[nH]c(C(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.24081255,11765 -93830,C=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1,0,0.20172313,14144 -93841,CCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.19977686,14292 -93867,Cc1ccc(Sc2ncccc2COC(=O)NC(C)C)cc1,0,0.3352275,7588 -93878,O=[N+]([O-])c1ccccc1Oc1cnc2ccccc2n1,0,0.47066286,4109 -93886,Cn1nc(/C=C/c2ccccc2)ccc1=O,0,0.63267964,1744 -93911,O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([N+](=O)[O-])cc1,0,0.50595385,3455 -93947,Cc1cc(C(=O)N/N=C/c2cccs2)n[nH]1,0,0.2409224,11762 -93948,COc1ccc(S(=O)(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.36174828,6731 -93960,Cc1ccccc1OCC(=O)NNC(=O)CSc1nc(N)cc(N)n1,0,0.14078069,18707 -93982,Fc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.43937606,4733 -93989,Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.20608793,13850 -93993,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCCO2,0,0.47161922,4091 -94060,COC(=O)/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O,1,0.57314074,2480 -94064,COc1cc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC,0,0.2592449,10760 -94087,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccc(F)cc1F,0,0.6449726,1621 -94098,CC1OC(Nc2ccc(N=Nc3ccccc3)cc2)C(O)C(O)C1O,0,0.4216625,5104 -94103,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccc2cc[nH]c12,0,0.5032401,3510 -94113,O=S(=O)(NCc1ccccc1)NCc1ccccc1,0,0.3030404,8747 -94127,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(O)c(OC)c1,0,0.35603586,6920 -94139,CC1(C)CN(c2ccc(F)cc2)C1=O,0,0.23794137,11919 -94140,CS(=O)(=O)Nc1cccc2[nH]ncc12,0,0.21631296,13250 -94165,COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1,0,0.4974834,3617 -94183,O=C(CC1NCCc2ccccc21)Nc1ccc(Cl)cc1,0,0.40305555,5558 -94269,CN(C)c1ccnc(Nc2ccc(F)cc2)c1C#N,0,0.48577687,3842 -94299,Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.17166078,16329 -94319,CC(C(=O)NN)c1ccc([N+](=O)[O-])cc1,0,0.13693209,19012 -94327,CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCN(CCO)CC1)CCCC2,0,0.7209365,984 -94329,C#CCN1CCN(c2ccc(F)cc2)CC1,0,0.2653307,10456 -94334,Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1,0,0.19622423,14525 -94354,COc1ccc(N/C=C/C(=C(C#N)C#N)N(C)C)cc1,0,0.67567205,1333 -94359,CC(C)Nc1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N,0,0.8107293,404 -94395,CC(C)(C)c1nnc(NC(=O)c2cccnc2Cl)s1,0,0.25020662,11244 -94404,CC1CCN(Cc2ccc(-c3nnn(CC(=O)Nc4ccccc4Cl)n3)cc2)CC1,0,0.41639084,5236 -94424,CN(C)/C=C/C(=O)c1ccccc1OCc1cnc(Cl)s1,1,0.78197044,545 -94456,COc1ccc2c(c1)NC(c1cc(Cl)cc(Cl)c1O)c1cccn1-2,0,0.80092764,456 -94463,Oc1ccccc1CNc1ccc(OC(F)(F)F)cc1,0,0.5559793,2698 -94547,CCOC(=O)CSc1n[nH]c(NC(=O)NC(C)C)n1,0,0.15418719,17645 -94596,Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)c1,0,0.18186715,15615 -94599,CC(C)(C)NC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.14946863,18008 -94608,CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,0,0.24536973,11524 -94617,COc1ccc(/C=C(\C#N)c2n[nH]c(Cn3cncn3)n2)cc1,0,0.6457271,1609 -94630,CCCCN(c1ccccc1)S(=O)(=O)N(C)C,0,0.22908293,12464 -94670,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1,0,0.22056523,12986 -94689,COC(=O)C(C)Nc1cccc(Br)c1,0,0.14768592,18137 -94700,C/C(=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1cnccn1,0,0.25954998,10733 -94738,COc1cccc(C(=O)O/N=C(\C)c2cnccn2)c1,0,0.1810281,15668 -94739,COc1ccc(OC)c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)c1,0,0.6010515,2120 -94776,CC1CCCCN1Cc1cccnc1,0,0.22806956,12513 -94778,COc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,0,0.22022384,13011 -94781,CCCc1nnc(NC(=S)Nc2ccccc2)s1,0,0.18200883,15604 -94784,CN(C)c1nc(-c2cccnc2)nc(-c2ccc(Cl)cc2)c1C#N,0,0.8168456,376 -94792,CN(C)C(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.33636263,7544 -94824,CC(C)OC(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.4491925,4526 -94829,COc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2C)cc1F,0,0.8592633,206 -94835,Fc1ccc(CNCCc2ccccc2)cc1,0,0.35565898,6932 -94850,COC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.38301054,6110 -94859,CC(C)(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.68584377,1242 -94867,COCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.28008515,9722 -94878,CN(C)/C=C(/C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.49539894,3662 -94885,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1,0,0.37737724,6266 -94932,CNC(=O)CS(=O)(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.17419787,16132 -94933,CN(C)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.24806044,11360 -94943,O=C(Nc1ccc(C(F)(F)F)cc1)c1csc(-c2ccncc2)n1,0,0.53294754,3017 -94944,NC(=S)Nc1ncc(C(F)(F)F)cc1Cl,0,0.2269803,12574 -94948,COc1ccnc(-n2cccc2C#N)c1C#N,0,0.34246016,7334 -94963,O=C(Nc1ccccc1)c1cccn(Cc2ccccc2)c1=O,0,0.31145227,8434 -94977,CN(N)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,0,0.49261704,3713 -94979,CCOC(=O)Cc1nc(-c2ccccc2)n[nH]1,0,0.22923006,12447 -94997,CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1,0,0.22795458,12518 -94998,C#CC1(NC(=O)NCCCC)CCCCC1,0,0.19688714,14478 -95016,CCN(CC)C(=O)C(=O)c1cccn1-c1c(Cl)cccc1C#N,0,0.19229104,14836 -95043,Clc1ccc(Cn2cccn2)cn1,0,0.23210585,12252 -95045,C=CCN1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.5127424,3348 -95062,COc1cc(OC)cc(N2CC(C)(C)C2=O)c1,0,0.24437298,11567 -95063,CC(C)Nc1cc(CSc2ccccc2)nc(-c2ccccc2)n1,0,0.7330608,885 -95069,O=C(Nc1ccc(Br)cc1)c1csc(-c2ccncc2)n1,0,0.46508336,4205 -95079,CCNc1nc(Oc2ccc(C#N)cc2)cc(C(F)(F)F)n1,0,0.42007062,5147 -95084,CCOC(=O)n1c(=O)n(Cc2ccc(F)cc2)c2ccccc21,0,0.33571926,7568 -95089,N#CCO/N=C/C(=O)Nc1ccc(F)cc1F,0,0.26553884,10447 -95121,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.20021585,14261 -95134,Cc1nn2cc(-c3cccc(Cl)c3)cnc2c1Cl,1,0.5076433,3431 -95157,C=CCNC(=S)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.09792857,21668 -95160,Cn1cc(C(=O)N2CCOCC2)c2ccccc21,0,0.11024298,20868 -95189,COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)c1,0,0.22983602,12405 -95192,COc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1,0,0.7027884,1121 -95194,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)Nc3ccccc32)cc1,0,0.22294079,12843 -95196,Cc1nn(C)c(=S)n1-c1ccc(Cl)cc1,0,0.22839624,12495 -95204,Cc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.6300642,1777 -95231,CC(C)(C)c1ccc(Cn2nc(CC(=O)O)c3ccccc3c2=O)cc1,0,0.38809335,5978 -95257,O=C(c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1)c1cccc(Cl)c1Cl,1,0.7293761,908 -95266,Cc1nc2c(Cl)c(C)nn2c2c1CCC2,0,0.3476613,7178 -95278,COc1ccc(-c2csc(N=C(N)N)n2)cc1,0,0.3063611,8618 -95338,O=c1[nH]c(-c2ccccn2)nc(C(F)(F)F)c1Br,1,0.37658796,6291 -95340,O=C(O)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1,0,0.08681217,22247 -95346,Cc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1,0,0.24180466,11707 -95356,COC(=O)c1ccccc1N1CCS(=O)(=O)CC1,0,0.15274665,17763 -95378,Cc1nc(CCl)cc(=O)[nH]1,0,0.29504514,9070 -95379,COc1ccc(CNC(=O)c2ccc[nH]2)cc1Cl,0,0.1937244,14725 -95388,COc1cc2ncnc(NCCc3ccccc3)c2cc1OC,0,0.6289475,1785 -95397,OC(CNCCc1c[nH]c2ccccc12)C(F)(F)F,0,0.18113136,15664 -95410,Cc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1,0,0.41917405,5166 -95424,CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,0,0.24856207,11338 -95433,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1c(F)cccc1F,0,0.21608768,13262 -95465,N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1,0,0.24485806,11547 -95498,COC(=O)N/N=C/c1ccccc1,0,0.2666882,10395 -95524,OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O,0,0.27748954,9851 -95543,FC(F)(F)c1ccc(C2NCCc3sccc32)cc1,0,0.5285926,3093 -95564,CC1Sc2ccc(Cl)cc2-c2nc(N)ncc21,0,0.5364716,2960 -95569,CCOC(=O)N1CCC(Nc2ccc(OC)cc2)CC1,0,0.14469287,18376 -95586,Nc1nc2nccc(-c3ccccn3)n2n1,0,0.13509154,19160 -95593,COc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1,0,0.13305363,19290 -95602,COc1ccc(-n2nc3c(N)n[nH]c3cc2=O)cc1,0,0.22093908,12962 -95603,COC(=O)c1ccccc1OS(=O)(=O)N(C)C,0,0.17343521,16193 -95625,Cc1ccc(C)n1-c1c(C(=O)NN)cnn1-c1ccccc1,0,0.32553035,7890 -95645,O=C(Nc1ccccc1Cl)N1CCSc2ccccc21,0,0.39270833,5855 -95665,Cc1nc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1,0,0.09479675,21824 -95673,O=C(O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.15395364,17667 -95677,Nc1ccc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.27616465,9908 -95679,CN(C)/C=N/c1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.27359602,10030 -95696,O=C(NNC(=O)c1c(F)cccc1F)c1sccc1-n1cccc1,0,0.18797009,15122 -95745,O=C(NCC1CCCO1)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.18320282,15505 -95786,N#Cc1cnn2c(-c3ccc(Cl)cc3Cl)ccnc12,0,0.6409497,1661 -95787,CCOC(=O)C1CC(c2ccccc2)=NNC1=O,0,0.1993528,14318 -95790,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccccc1,0,0.5880394,2283 -95815,COc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1,1,0.64548784,1613 -95826,O=C(CNCCO)Nc1ccc(F)c(Cl)c1,0,0.19907202,14337 -95860,O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,0,0.7162135,1021 -95888,NC(=O)COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.31745124,8192 -95889,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3Cl)C1(O)CCC2C1=CC(=O)OC1,0,0.60062534,2126 -95894,CC(C)c1ccc(-n2cnn(-c3ncccc3[N+](=O)[O-])c2=O)cc1,0,0.4004206,5643 -95912,CCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1,0,0.45366192,4421 -95957,Cc1nnc(-c2ccc(Cl)cc2)nc1NCCN(C)C,0,0.29943764,8890 -95959,Cc1ccc(C(=O)Nc2ccnc(-c3ccncc3)n2)cc1,0,0.30627382,8622 -95963,NC(=O)NOCc1cccc(Cl)c1,0,0.20723239,13780 -95967,O=c1oc(Nc2ccccc2Cl)nc2ccccc12,0,0.59017444,2260 -95972,O=C(OCc1cnc(Cl)s1)c1c(F)cccc1F,0,0.30167177,8797 -95979,Cc1cc(C)c2ccc(/C=N/O)nc2c1O,0,0.64154893,1658 -95992,COc1ccc(CCNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1OC,0,0.14002617,18766 -96017,O=[N+]([O-])c1cc(/C=N\O)ccc1Oc1ccc(F)cc1,0,0.6146541,1958 -96020,COc1cc(Br)cc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O,0,0.5887841,2274 -96022,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccco1,0,0.14588663,18269 -96024,Cc1cc(C(=O)O)cc(Br)c1N,0,0.18870942,15082 -96025,Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1C(=O)O,0,0.2789579,9775 -96031,CC(=O)c1cnc2n(c1=O)CCS2,0,0.13231209,19352 -96033,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1,0,0.3467632,7211 -96042,Nc1nccc(-c2cccs2)n1,0,0.20648731,13826 -96054,NC(=S)NNc1c(F)c(F)c(F)c(F)c1F,1,0.5091821,3400 -96061,Cc1cc2[nH]ncc2cc1NC(N)=S,0,0.24930723,11302 -96073,CCN(CC)CCNC(=O)c1cc2cc(Br)ccc2s1,0,0.25170872,11156 -96078,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1,0,0.4130305,5318 -96097,Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1,1,0.7779293,569 -96103,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.27935594,9760 -96110,CSc1ccccc1COC(=O)Nc1ccccc1C,0,0.24538758,11519 -96132,CC(=O)c1cc(C#N)c(N2CCOCC2)nc1C,0,0.31525645,8293 -96145,CN(c1c(C#N)c(C(F)(F)F)nn1C)N(S(C)(=O)=O)S(C)(=O)=O,0,0.3098711,8482 -96156,COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1,0,0.38248923,6120 -96158,COc1ccc(-c2cnc3ncnn3c2N)cc1,0,0.4014962,5603 -96175,CO/N=C(/C)CCS(=O)(=O)c1ccccc1,0,0.34635276,7220 -96177,CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1,0,0.4956223,3653 -96179,CN(C)S(=O)(=O)c1ccc(-n2cccc2)cc1,0,0.23309939,12179 -96191,CCOC(=O)c1cnc(SC)nc1N1CCCC1,0,0.249022,11319 -96230,CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.18898836,15061 -96245,CCOc1ccc(/C=C/C2=NNC(=O)CC2)cc1,0,0.63509965,1721 -96272,Cc1ccc(C(=O)N2CCCC(c3ccc(Cl)cc3)=N2)cc1,1,0.5250047,3141 -96276,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,0.11556749,20509 -96282,CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1754061,16043 -96285,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1,0,0.20697461,13793 -96292,Cc1cccc(C)c1NC(=O)C(Cl)=C(Cl)Cl,0,0.6580121,1493 -96296,CNC(=O)C(NC(=O)CNC(=O)c1ccc(Cl)cc1)C(C)(C)C,0,0.08994839,22085 -96304,Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1,0,0.70640427,1088 -96305,CC(=O)Nc1sc2c(c1C(c1ccccc1Cl)N1CCN(CCO)CC1)CCCC2,0,0.6680979,1399 -96306,CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC)cc12,0,0.376208,6303 -96330,CN(C)C(=O)c1cc2cc(Br)ccc2s1,0,0.34012386,7406 -96388,CC(C)(C)c1nnc2cccc(Cl)n12,0,0.15911905,17231 -96412,CS(=O)(=O)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.2211421,12945 -96428,Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O,0,0.28389847,9527 -96438,COC(=O)c1ccc(-n2cnc3ccccc32)nc1,0,0.19557852,14578 -96458,Clc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)c(Cl)c1,0,0.45073527,4491 -96461,CS(=O)(=O)c1ccccc1-c1nc(-c2cccc(Cl)c2)no1,0,0.35165963,7070 -96469,Cc1ccc(NC(=O)OCc2ccccc2S(C)=O)cc1,0,0.20412545,13981 -96487,CCOC(=O)CN1N=C(/C=C/c2ccc(OCC)cc2)CCC1=O,0,0.49870998,3596 -96489,CCn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21,0,0.55783176,2666 -96492,CCOC(=O)c1sc(-c2cccs2)nc1C,0,0.38552266,6045 -96505,CSC(=NC#N)N1CCN(c2ccccn2)CC1,0,0.17392173,16153 -96525,Clc1cccc(CNCCNCc2cccc(Cl)c2)c1,0,0.53701806,2956 -96588,CSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,0,0.40952802,5406 -96595,COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.4753778,4029 -96607,Cc1ccc(Sc2ncnc3onc(C)c23)c(C)c1,0,0.57431537,2465 -96610,O=C(O)COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.23247631,12214 -96628,O=C(O)CC1COc2ccccc2N1C(=O)c1ccccc1Cl,0,0.25032324,11235 -96664,COc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC,0,0.31177795,8418 -96680,CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.29496947,9072 -96749,CNC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,0,0.32233596,8006 -96755,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1F,0,0.27615997,9909 -96794,NC(CSCc1ccccc1Cl)C(=O)O,0,0.2123533,13450 -96796,COc1cccc(CNS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)c1,0,0.59585637,2185 -96803,COc1ccc(C2CC(=O)C(C3NCCc4ccccc43)=C(O)C2n2cncn2)cc1,0,0.514834,3312 -96810,CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1,1,0.43031982,4930 -96814,Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CCCC3=O)CC2)cc1,0,0.14504185,18339 -96822,CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1,0,0.29480106,9079 -96823,Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Cl,0,0.562865,2591 -96838,COC(=O)c1cc2n(n1)CCN(Cc1cccc(OC)c1)C2=O,0,0.12956703,19552 -96839,O=C(/C=C/c1ccc[nH]1)c1ccccc1,0,0.5528313,2730 -96841,C=CCn1cccc(C(=O)Nc2cc(OC)ccc2OC)c1=O,0,0.21029426,13588 -96859,CCNC(=S)NNC(=O)c1ccncc1,0,0.0886189,22152 -96870,O=[N+]([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1,0,0.5111624,3362 -96872,Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.15116687,17892 -96888,Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.118831225,20280 -96892,O=C1Nc2c(Br)cc(Br)c3cccc1c23,0,0.75029576,761 -96915,COC(=O)c1nn(-c2ccccc2)c(=O)cc1O,0,0.2175199,13160 -96920,O/N=C/c1cn(-c2ccc(Cl)cc2)nn1,0,0.23379606,12135 -96932,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1,0,0.20424706,13967 -96937,COC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.30737287,8584 -96970,Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.12800482,19665 -96977,Nc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1,0,0.28903314,9305 -97005,O=C(Cc1ccccc1)Nc1cccnc1,0,0.16180372,17038 -97033,O=C(Cn1nnc(-c2cccs2)n1)Nc1ccccc1C(F)(F)F,0,0.2545949,10985 -97078,Clc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1,0,0.7501833,762 -97080,C=CCNC(=O)c1cc(Cl)ccn1,0,0.13312022,19285 -97088,Cc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1,0,0.35503533,6957 -97095,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19080329,14944 -97128,NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1,0,0.11531783,20532 -97136,CCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21,1,0.47600415,4017 -97183,COc1cnn(-c2ccc(C)cc2)c(=O)c1Br,0,0.3121957,8408 -97193,O=C(O)CC(NCc1ccco1)C(=O)OCCCl,0,0.3514024,7079 -97219,Cc1ccccc1Cn1c(=O)sc2ccccc2c1=O,0,0.41065982,5370 -97220,O=C1CC(c2cccc(F)c2)c2c(c3ccccc3[nH]c2=O)O1,0,0.685635,1243 -97223,Cc1nc2ccc(S(=O)(=O)NCC(=O)Nc3cccc(F)c3)cc2s1,0,0.27198827,10116 -97231,N#Cc1c(-c2ccccc2)[nH]c(=O)[nH]c1=O,0,0.3265407,7855 -97245,O=C(O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,0,0.12805675,19658 -97253,COC(=O)c1sccc1OCc1cccc(OC)c1,0,0.26859146,10306 -97280,COCCSc1ccccc1C(=O)N1CCN(c2ccccc2OC)CC1,0,0.34141997,7360 -97286,CCCCCC(=O)OCCc1c(C)nc2nc[nH]n2c1=O,0,0.14800985,18114 -97298,COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1cccs1,0,0.45346257,4424 -97310,Cc1ccc(OCCn2cccn2)c(C)c1,0,0.29439238,9092 -97330,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.4366665,4791 -97332,C/C(=N/O)c1ccc(Oc2cnccn2)cc1,0,0.27254573,10090 -97337,NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.2809424,9680 -97372,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1,0,0.12916131,19572 -97384,CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CC)c2ccccc21,0,0.7868792,516 -97391,O=[N+]([O-])c1cnn2cc(Br)cnc12,0,0.1949937,14619 -97413,CC(=O)CCc1c(C)nc2ccc(C)cc2c1Cl,0,0.48423606,3872 -97423,CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.33502975,7598 -97437,CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1,0,0.64689845,1602 -97495,O=S1(=O)CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.22456758,12740 -97503,CCOC(=O)NC(=O)/C(C#N)=C(/C)N(C)C,0,0.16466798,16814 -97504,CC(=O)Nc1ccc(OCCF)cc1,0,0.19112632,14916 -97530,CCn1c(CSCc2c(Cl)cccc2Cl)n[nH]c1=S,0,0.3572512,6883 -97533,Cc1cc(N2CCOCC2)nc(C(C)C)n1,0,0.25667503,10894 -97540,OC(CSc1ccc(F)cc1)CN1CCN(c2ccccc2)CC1,0,0.43655023,4795 -97542,CN(C)c1nc2ccccc2n(C)c1=O,0,0.19875884,14358 -97566,CCC(C)NC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1,0,0.101300575,21450 -97647,Cc1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1C,0,0.113393895,20662 -97661,C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1,0,0.67567635,1332 -97677,Clc1ncc(CN2CCN(c3ccccc3)CC2)s1,0,0.2820965,9618 -97682,OC1/C(=C/c2ccccc2F)N2CCC1CC2,0,0.27331614,10050 -97689,CC(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,0,0.31308705,8379 -97694,Cc1ccc(C)n1-c1ccc(C#N)cn1,0,0.18239889,15568 -97703,CC(C)(C)C(=O)Nc1ncccc1C(O)c1cccc(C(F)(F)F)c1,0,0.37226507,6410 -97704,COc1ccc(CNC(=O)C(NC(C)=O)C(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.12445595,19898 -97708,CC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-],0,0.33562374,7571 -97710,Cn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.36527795,6612 -97715,COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc(OC)c1,0,0.15536211,17544 -97730,CCC(CC)C(=O)c1c[nH]c(C(=O)NN)c1,1,0.13730277,18981 -97739,COC(=O)CC(c1ccc(C(C)C)cc1)n1cccc1,0,0.33828095,7487 -97780,COc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1,0,0.2259346,12645 -97781,CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.22473948,12722 -97784,O=C1CC(C(=O)Nc2cccc(Cl)c2)n2ncnc2N1,0,0.15411192,17655 -97785,Cc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1,0,0.2509109,11197 -97794,Cc1cc2ncc(-c3ccc(Cl)cc3)cn2n1,0,0.3575739,6868 -97817,Cc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1,0,0.21058439,13567 -97836,COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.20101476,14202 -97847,Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CC(C)(C)CC3=O)CC2)cc1,0,0.11009835,20883 -97856,CC1(C)SCC(C(=O)O)NC1=O,0,0.17275606,16247 -97874,Cc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1,0,0.4771552,3995 -97887,N#Cc1ccc2c(c1)NC(=O)C1CCCN21,0,0.20416217,13976 -97923,CN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O,0,0.51822174,3259 -97932,O=c1c2ccccc2nc2n1C(CBr)CS2,0,0.30783388,8562 -97942,Cc1cccc(C)c1-n1c(C)nn(Cc2ccc([N+](=O)[O-])cc2)c1=O,0,0.24127077,11738 -97951,CC(=O)Nc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.56647855,2550 -97953,O=c1[nH]c(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]1,0,0.28194183,9627 -97983,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.28541183,9473 -97989,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.32554257,7889 -98002,CCOC(=O)CNc1ncc(C(F)(F)F)cc1Cl,0,0.2389476,11854 -98014,Cc1ccc([N+](=O)[O-])c(C(=O)Nc2cccnc2Cl)c1,0,0.3545082,6976 -98032,Cn1cccc1C(=O)C(=O)Nc1ccc(F)c(F)c1,0,0.1376387,18953 -98035,COC(=O)C1SCC2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21,0,0.15869306,17273 -98039,COC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)n1,0,0.38354635,6096 -98076,COc1cnc(-c2ccccc2)nc1Sc1ccccc1,0,0.72512597,944 -98100,NC(=O)Cc1ccc(C(=O)c2ccccc2F)s1,0,0.18902588,15059 -98133,CC(C)(C)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.34681714,7209 -98135,N#CCC(=N)N1CCN(c2ccc(F)cc2)CC1,0,0.18513584,15353 -98138,COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N21,0,0.24743387,11393 -98161,O=C(/C=C\N1CCc2ccccc21)C(F)F,0,0.5026642,3519 -98171,O=c1[nH][nH]cc1C=Nc1ccc(Cl)cc1Cl,0,0.6447999,1623 -98215,N#Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,0,0.20488007,13929 -98219,CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1,0,0.2709816,10179 -98221,COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)c(F)c1,0,0.21631068,13251 -98226,OC(CN1CCOCC1)c1ccc(F)cc1,0,0.2165649,13228 -98228,COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.35703194,6892 -98258,CCCc1c(C)nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c1C,0,0.24198943,11695 -98294,CN(C)/C=C/C(=O)c1ccc(S(=O)c2ccccc2)cc1,0,0.7918416,494 -98305,CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.32004395,8106 -98309,CCCC(=O)Oc1ccc(-c2nccc(C(OC)OC)n2)cc1,0,0.3161647,8267 -98311,Cc1ccc(C)n1-c1ccsc1C(=O)CC#N,0,0.33950868,7429 -98351,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.20844437,13708 -98358,O=C(O)CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.074427634,22764 -98361,COc1ccccc1NC(=O)Nc1nnc(CC(=O)Nc2cccc(C)c2)s1,0,0.3771726,6275 -98367,CCC(=O)Nc1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1,0,0.19785279,14424 -98384,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.5025818,3523 -98390,COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1,0,0.533603,3009 -98401,CCc1ccc(-c2csc3ncn(CC(=O)NCc4ccco4)c(=O)c23)cc1,0,0.433576,4858 -98408,O=C(Nc1ccccc1C(F)(F)F)c1ncn[nH]1,0,0.13909012,18838 -98412,Nc1ccc2nc(Cc3ccccc3)[nH]c2c1,0,0.529903,3064 -98413,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O,0,0.33916244,7443 -98415,O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,0,0.20099843,14204 -98445,CC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1,0,0.18029496,15723 -98464,CCN(CC)C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.060924858,23184 -98485,CC(=O)NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.29813832,8953 -98492,CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(=O)CCl,1,0.7937441,486 -98495,Cc1nc(C)c(C(=O)O)s1,0,0.09327795,21906 -98514,CC(=O)Oc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.50708675,3440 -98539,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.5979644,2148 -98545,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)C(=O)OC2,0,0.36096627,6759 -98553,COc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)C(C)C,0,0.2026145,14085 -98575,COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O,0,0.1281985,19644 -98601,Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12,0,0.77241766,605 -98614,Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1N,0,0.4347867,4831 -98622,COc1ccc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc1,0,0.23766072,11931 -98649,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.21947743,13043 -98672,CCCNC(=O)CCc1c(C)nc2nc(C)nn2c1C,0,0.10368209,21300 -98676,C=CCNc1nc(Cl)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.4011103,5620 -98688,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-],0,0.3540606,7000 -98689,CCCCCCC1CC(=O)NC(=S)N1,0,0.14563678,18294 -98693,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1,0,0.0326908,23529 -98698,Cc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1,0,0.42660266,5009 -98706,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.60880077,2033 -98716,COc1cccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1,0,0.45322767,4431 -98828,CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.31338942,8363 -98836,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1F,0,0.27801186,9829 -98855,COc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.1919779,14869 -98856,COc1ccc(OC)c(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c1,0,0.12657215,19773 -98867,CC(=O)Nc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.16381243,16876 -98868,NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12,1,0.89055,107 -98870,O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)NC1CC1,0,0.26931933,10269 -98885,Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.5142071,3324 -98904,CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=N)N21,0,0.8171497,374 -98928,COc1ccc(/C=N/Nc2nonc2N)c(OC)c1,0,0.4962699,3643 -98940,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O,0,0.4492043,4525 -98991,Cn1c(=O)cc(Cl)[nH]c1=O,0,0.18204506,15599 -98996,COc1ccc2c([N+](=O)[O-])c(Cl)[nH]c2c1,0,0.4321443,4894 -99026,Cc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nc1,0,0.6193791,1896 -99039,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.47970816,3950 -99056,CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.11720448,20407 -99063,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cccc(C)c2)cc1,0,0.2898769,9265 -99098,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.32783905,7816 -99139,Cc1ccc(-c2n[nH]c3c2C(c2ccccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,0,0.32322997,7967 -99161,CC(C)(O)C#Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.18313888,15512 -99163,CCC1CCCCN1CC(=O)Nc1cc(OC)c(OC)cc1C#N,0,0.28323972,9562 -99167,CN(C/N=C(\N)N[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.15927917,17215 -99176,COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.36503488,6622 -99188,Cc1nnc(N/N=C/c2ccccc2O)n1N,0,0.40903425,5419 -99219,COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1Cl,0,0.47131714,4100 -99224,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O,0,0.30398232,8709 -99234,Cc1nc(C)c(N)c(=O)[nH]1,0,0.19957593,14306 -99243,O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,0,0.54069114,2906 -99247,COc1ccc(N=Cc2[nH]c3ccccc3c2O)cc1,0,0.72370195,954 -99249,O=C(CNS(=O)(=O)c1cccs1)NCc1ccc(F)cc1,0,0.17252003,16266 -99250,O=C(Nc1ccc(F)cc1)c1ccc2nc[nH]c2c1,0,0.31252027,8395 -99275,COc1ccccc1C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.42178214,5101 -99276,O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1,0,0.43836817,4754 -99282,CC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3,0,0.31576768,8274 -99283,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.25435114,11004 -99290,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.0928266,21935 -99297,Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1,0,0.6395813,1675 -99300,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCC(C)C)c(=S)[nH]c3c2c1,0,0.17596781,16004 -99310,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1,0,0.593441,2219 -99323,Cc1cc(=O)[nH]c(N[N+](=O)[O-])n1,0,0.18644378,15248 -99345,CCc1nn(CC(=O)NCCCN(CC)CC)c(=O)c2cc3sc(C)cc3n12,0,0.11472127,20571 -99366,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.15991916,17175 -99368,COc1ccc(-n2cc(-c3ccc(Br)cc3)[nH]c2=S)cc1,0,0.63507855,1722 -99383,CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.204166,13974 -99394,Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1,0,0.24102303,11757 -99395,COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C,0,0.42006412,5148 -99429,Cc1ccccc1OCCn1cc(C(=O)O)c2ccccc21,0,0.22746515,12544 -99456,O=C(NCc1ccc(Cl)cc1)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.40176523,5593 -99464,O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1,0,0.5878904,2284 -99478,O=C(CSCc1ccccc1F)NCc1ccccc1,0,0.18672517,15219 -99491,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccccc1Cl,1,0.65261227,1546 -99501,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.14219093,18588 -99518,COc1ccc(CCNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC,0,0.17487046,16072 -99554,CC(C)=CCOc1ccc2ccc(=O)oc2c1,0,0.43721262,4780 -99555,Cc1ccc(C(=O)NCCN2C3=NC[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.4137471,5299 -99569,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,0,0.57327235,2479 -99575,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4ccccc4C)cnc32)c1,0,0.13939513,18812 -99580,COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1,0,0.35481822,6969 -99608,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1C,0,0.30557147,8646 -99621,CC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1,0,0.3277026,7820 -99633,COc1cc(C(=O)O)c2ccccc2n1,0,0.14370726,18463 -99635,COc1cc2cccc(OC)c(=O)c2c(OC)c1OC,0,0.49149057,3735 -99655,COc1cc2c(cc1OC)C(=O)N(C)CC2,0,0.3087197,8526 -99676,COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1OC,0,0.6874959,1230 -99694,Cc1ccc2cc(CCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)c(=O)[nH]c2c1,0,0.51267207,3349 -99696,CCC(=O)NNc1nc2c(Cl)cccc2s1,0,0.47271076,4071 -99713,COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1,0,0.48367345,3884 -99714,COc1ccc(Cc2nnc(Nc3ccc(Cl)cc3)[nH]c2=O)cc1,0,0.48280203,3896 -99730,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)c1,0,0.13272803,19320 -99737,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.40367723,5543 -99774,N#Cc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1,0,0.25899938,10776 -99776,Cc1cccc2sc(NNC(=O)C3=COCCO3)nc12,0,0.47625214,4013 -99778,Cc1cc(C)cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1,0,0.2731656,10064 -99794,COc1cccc2sc(NNC(=O)COc3ccccc3)nc12,0,0.5134746,3336 -99802,O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2[nH]ncc12,0,0.34888217,7142 -99844,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1ccccc1,0,0.14681368,18198 -99852,CS(=O)(=O)c1cnc2c(S(=O)(=O)c3ccccc3)cnn2c1N,0,0.28449503,9506 -99863,O=C(O)Cc1ccc(OCc2ccc(Cl)nc2)cc1,0,0.31396458,8340 -99882,O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O,0,0.47335365,4055 -99893,N#Cc1cc(S(=O)(=O)c2ccc(F)cc2)c(N)[nH]c1=O,0,0.4316339,4907 -99911,Cc1ccc(C)c(NNC(N)=S)c1,0,0.22210053,12888 -99958,Cc1ccc(C(=O)Nc2nc(=O)[nH]s2)cc1,0,0.2510917,11185 -99967,O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccccc1,0,0.4177601,5202 -99972,O=C(O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,0,0.41842878,5182 -99973,O=C(O)c1ccccc1C(=O)NNc1cccc(Cl)n1,0,0.092080645,21975 -100002,N#C/C(=C\c1ccncc1)C(N)=O,0,0.40946084,5409 -100032,O=C(CNC(=O)c1ccccc1)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.17245479,16270 -100038,COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCCCC1,0,0.118806615,20287 -100039,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br,0,0.41430548,5288 -100050,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C(C)C)n1,0,0.1285234,19623 -100073,O=C(Nc1nc2ccccc2s1)c1ccccc1,0,0.43401733,4849 -100099,COc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(OC)c1,0,0.17823027,15851 -100111,Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,0,0.633064,1741 -100117,COc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1,0,0.3192216,8137 -100121,CCc1cccc(CC)c1NC(=O)C[n+]1cccc(C(N)=O)c1,0,0.14522368,18323 -100144,O=C(O)c1c[nH]c(=O)c2ccccc12,0,0.17642677,15977 -100156,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.13777128,18936 -100158,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)cc1,0,0.13014413,19517 -100160,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.14819102,18103 -100173,CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccccc21,0,0.1727464,16248 -100187,CCCN(CCC)c1ccc(C(O)c2nnc(-c3ccccc3)o2)cc1,0,0.35529843,6945 -100213,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.13352989,19257 -100241,CN(C)S(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.13981892,18782 -100264,CCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,0,0.18610772,15277 -100294,C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.38043153,6188 -100313,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,0,0.5470873,2803 -100315,C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1,0,0.21888943,13072 -100332,COC(=O)/C=C1\NC(=O)C(C)S1,0,0.19849585,14377 -100349,COc1ccccc1NC(=O)c1cc2ccccc2nc1C,0,0.5965498,2171 -100382,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1C,0,0.14893489,18047 -100413,COc1cc(CNCCCO)ccc1OCC(=O)NC(C)(C)C,0,0.21742374,13167 -100431,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.26997665,10234 -100439,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.4109063,5365 -100443,COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.2214733,12925 -100453,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCCCCO)O1,0,0.21888943,13073 -100474,COC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.12389697,19935 -100492,N#CCOC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.23077862,12343 -100513,N=c1sccn1CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.20550264,13888 -100514,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,0,0.3894082,5943 -100515,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.33588773,7559 -100520,CCC(C)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(OC)c2)cc1,0,0.2204103,12997 -100536,CN1CCN(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)CC1,0,0.45679912,4359 -100537,CNC(=S)NNC(=O)c1ccccc1F,0,0.11543953,20525 -100550,CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1=O,0,0.37691715,6283 -100553,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)nc1,0,0.30520177,8658 -100588,Cc1c(NC(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,1,0.10849556,20975 -100591,CC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1,0,0.34402782,7294 -100595,O=C1CCCC(O)=C1N=Nc1ccc(Cl)c(Cl)c1,0,0.611458,1994 -100597,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.2622105,10605 -100599,O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1,0,0.63396835,1736 -100606,COc1ccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)cc1,0,0.19515255,14609 -100622,COCCNC(=O)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.22689992,12582 -100632,CCC(C)n1nccc1NC(=O)C(C)Cl,0,0.22753151,12537 -100639,NNC(=O)c1ccc2ccccc2n1,0,0.26585674,10434 -100642,Cc1ccc(C(=O)NCC#N)cc1,0,0.19532795,14597 -100649,CCOc1ccccc1N1CC(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1=O,0,0.08118975,22510 -100650,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1OC,0,0.1399033,18774 -100659,O=C(Cc1c(F)cccc1Cl)NC1=NCCS1,0,0.19440122,14667 -100671,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccco1,0,0.21184757,13475 -100680,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.08035516,22561 -100696,Cc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.25765818,10842 -100711,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NC1CCCC1,0,0.084661305,22338 -100716,COc1ccc(C(=O)Cn2ccsc2=NC(C)=O)cc1,0,0.27361265,10027 -100721,COc1cc(C(=O)OCC(C)=O)c([N+](=O)[O-])cc1OC,0,0.24132146,11735 -100747,COc1ccccc1CNC(=O)COC(=O)Cc1cccs1,0,0.09731774,21696 -100754,COC(=O)CNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.12865321,19612 -100772,Cc1cccc(C)c1NC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.74667084,789 -100784,Cc1cc(Br)c(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)c(Br)c1,0,0.18501028,15360 -100795,CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccc(F)cc2)C1=O,0,0.103708394,21296 -100800,N#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.44877478,4536 -100808,CCc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.42928356,4954 -100814,COc1ccccc1NC(=O)COC(=O)C1CC2C=CC1C2,0,0.11783204,20363 -100816,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.06766238,23007 -100864,C=CCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.1826857,15549 -100873,CCc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.19749089,14448 -100887,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.096569404,21739 -100899,CN=C(Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O,0,0.22628543,12629 -100902,CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(F)c2)CC1,0,0.055868525,23307 -100907,COCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16366087,16889 -100918,O=C(Cc1ccccc1Cl)Nc1cccnc1,0,0.17530714,16052 -100942,O=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1,0,0.16056244,17122 -100946,O=C(COC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-],0,0.14101519,18690 -100960,Cc1ccc(SCCN)cc1C,0,0.25632897,10913 -100981,NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1,0,0.123072535,19979 -101005,CCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1,0,0.15320387,17729 -101020,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.13150711,19415 -101045,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1cccs1,0,0.23715053,11956 -101067,Cc1c(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.08306625,22421 -101084,CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,1,0.46998537,4125 -101090,CC(C)N(C(=S)NC1CC2CCC1C2)c1ccccc1,0,0.5479914,2795 -101099,CCOC(=O)c1c(NC(=O)/C(=C(\[S-])Nc2cc(C)cc(C)c2)[n+]2ccccc2)sc(C(=O)N(C)C)c1C,0,0.74513173,804 -101102,CN1/C(=C\C(=O)C[n+]2cccc(C(N)=O)c2)C(C)(C)c2ccccc21,0,0.3226807,7993 -101124,N=c1ccccn1Cc1ccccc1,0,0.2752161,9953 -101140,Cc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.32025266,8096 -101146,CCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccccc1,0,0.27411026,10008 -101148,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.20188682,14128 -101153,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.37531418,6328 -101155,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N,0,0.20323245,14039 -101187,COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccccc1,0,0.40837938,5431 -101197,Cc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c(C)o1,0,0.19274618,14803 -101199,CC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1,0,0.09372455,21878 -101204,COc1ccc(CCN(C)C(=S)NC(=O)c2ccc(F)cc2Cl)cc1OC,0,0.39417934,5817 -101215,COc1ccc(CCNC(=O)COC(=O)COc2ccc(Cl)cc2)cc1OC,0,0.07589305,22716 -101232,COc1ccc2nc3cccc(OC)c3nc2c1,1,0.6147088,1956 -101235,O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(F)cc1,0,0.3643169,6656 -101249,COc1cc(OC)cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1,0,0.3511216,7087 -101259,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2C#N)cc(OC)c1OC,0,0.2417655,11711 -101268,Cc1cnc(NC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)s1,0,0.15855737,17284 -101284,COC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.19307238,14786 -101285,CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C,0,0.39239517,5862 -101313,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.25930265,10753 -101340,Cc1c(C(=O)c2cccc(F)c2)c2ccccn2c1CCC#N,0,0.42848697,4971 -101346,COCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15880783,17265 -101363,Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.09250198,21950 -101369,COc1ccccc1N1CCN(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1,0,0.16702008,16658 -101384,CCOC(=O)c1cc(-c2ccccc2)nn1CCC#N,0,0.21009283,13598 -101386,CN(C)CCCNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.22394153,12780 -101392,N#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2,0,0.4220183,5095 -101404,OCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.25763875,10843 -101418,Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C,0,0.13740112,18976 -101438,CC(=O)Nc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.19490714,14625 -101457,FC(F)(F)c1ccccc1NC1=NCCC1,0,0.25266427,11096 -101459,C=CCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.108949095,20947 -101464,CCc1ccccc1OCC(=O)Nc1nc(-c2cccnc2)cs1,0,0.25694895,10879 -101468,CCOC(=O)C1CCCN(C(=S)Nc2ccc(OC)cc2)C1,0,0.13330162,19278 -101473,Fc1ccc(-n2c(CN3CCCCC3)n[nH]c2=S)cc1,0,0.27334657,10046 -101478,CC(C)C(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.2531635,11068 -101516,COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC,0,0.1751673,16062 -101519,N#Cc1c(NC(=O)CCCl)sc2c1CCCCC2,0,0.7503944,759 -101520,COc1ccc(C2=NCC(CBr)S2)cc1,0,0.21683134,13208 -101535,CSc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.4942407,3684 -101537,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.1391601,18829 -101546,OC1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.3352359,7587 -101548,CCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.32551423,7891 -101551,COc1ccc(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2[N+](=O)[O-])cc1,0,0.53953725,2922 -101552,c1ccn2cc(-c3ccc4c(c3)OCCO4)nc2c1,0,0.5144265,3318 -101626,O=C(COC(=O)c1cncc(Br)c1)NC1CCCCCC1,0,0.12341446,19964 -101643,COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCc2ccccc2-3)cc1,0,0.87756693,142 -101678,CN(C)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.11863122,20308 -101680,CCCCN=C1NN=C(c2ccc(C)c(C)c2)CS1,0,0.46881637,4145 -101692,N#Cc1ccc(CO/N=C/c2ccccc2)cc1,0,0.24981932,11267 -101717,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.31687507,8224 -101729,CC(C)C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.62417734,1838 -101739,COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1,0,0.4399043,4720 -101748,CC(C)CCNC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.14400658,18432 -101782,COc1cccc(OC)c1C(=O)OCC(=O)NCC(C)C,0,0.14877926,18054 -101785,O=C(COC(=O)c1c(Cl)cccc1Cl)NC1CCCCC1,0,0.15805268,17315 -101836,CC(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.19343838,14744 -101848,CCNc1ccc(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.4180466,5199 -101866,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.15494816,17581 -101869,Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.5058123,3457 -101888,COc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cn1,0,0.41209382,5333 -101897,CCN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCS(=O)(=O)C1,0,0.23600927,12023 -101906,Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1,0,0.11596683,20485 -101910,COc1ccccc1Oc1ncnc2c1oc1ccccc12,0,0.46246335,4256 -101916,CC(C)(C)c1ccccc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.33295873,7657 -101918,COC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C,0,0.7439355,809 -101928,COc1cccc(NC(=O)COC(=O)c2c(F)cccc2Cl)c1,0,0.17867573,15825 -101944,COC(=O)C1C(c2ccccc2)NC(=O)NC1(O)C(F)(F)Cl,0,0.11881536,20285 -101952,S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1,0,0.45644897,4370 -101954,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)ONC1=NCCCCC1,0,0.41461188,5282 -101955,CN(C(=O)CO/N=C/c1ccc(OC(F)F)cc1)C1CCS(=O)(=O)C1,0,0.16815722,16587 -101973,Cc1cc(NC(=O)CN(C)C)c([N+](=O)[O-])cc1C,0,0.15319371,17730 -102012,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1,0,0.42107096,5124 -102013,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,0,0.13173775,19394 -102034,O=C(/C=C/c1ccco1)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.26239163,10599 -102044,CC(C)Cn1nc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2c1=O,0,0.14300781,18518 -102049,Cc1ccccc1NC(=O)COC(=O)CCSc1ccccc1,0,0.074240744,22770 -102062,CC1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)O1,0,0.17218098,16286 -102065,C=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.12892295,19587 -102085,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c1,0,0.1580236,17320 -102096,CCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC,0,0.22248183,12868 -102100,Fc1cccc(F)c1/C=N/NC(=S)Nc1cccnc1,0,0.30072495,8835 -102107,NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCCC1,0,0.073890835,22785 -102119,CC(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.15855463,17285 -102135,CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.39371735,5826 -102142,C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.115911655,20490 -102155,Cc1cc(C)c2nc(SC3CCOC3=O)cc(C)c2c1,0,0.5966002,2170 -102156,CC(=O)Nc1sc(C)c(C)c1CN1CCN(Cc2ccccc2)CC1,0,0.5865908,2298 -102190,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.107487805,21047 -102195,CCc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(=N)s1,0,0.36761802,6540 -102200,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.5162203,3286 -102209,CC(C)Cn1c(N)cc(=O)n(C)c1=O,0,0.20386235,13996 -102211,NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.18383427,15457 -102218,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc2c(c1)OCO2,0,0.13010171,19518 -102251,CCOC(=O)C1=C(C)Nc2ccccc2N=C1N,0,0.39475268,5806 -102268,Cc1cc(C)n2nc(SCCOc3ccccc3F)nc2n1,0,0.16940999,16486 -102283,CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.21110953,13532 -102294,COc1ccc2c(c1)S(=O)(=O)c1ccccc1N2,0,0.3457236,7232 -102296,Cc1ccc(Cl)c(NC(=O)CCl)c1Cl,0,0.87981975,136 -102302,O=P(O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)F,0,0.3784595,6234 -102306,CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)C(N)=O)c2C)cc1,0,0.34291726,7319 -102324,CC(C1CC1)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.2427349,11655 -102328,NC(=O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.16321935,16913 -102332,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.090975866,22024 -102335,CCCC(C)NC(=S)Nc1cc(C)cc(C)c1,0,0.24998641,11257 -102337,CCOC(=O)CCCCNC(=O)Nc1ccccc1,0,0.15856859,17282 -102410,CP(=O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)F,0,0.4005797,5634 -102424,Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Oc2ccccc2)cc1,0,0.5821452,2358 -102484,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.2382726,11891 -102488,O=C(COc1nncc2ccccc12)Nc1ccc(Br)cc1F,0,0.4092195,5415 -102503,CCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)NC1CCS(=O)(=O)C1,0,0.074154615,22775 -102505,CSc1ccccc1NC(=O)CN(C)CC(=O)NCc1ccccc1,0,0.103945635,21282 -102514,CCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O,0,0.38584548,6040 -102547,CN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2982878,8948 -102549,O=C(CN1C(=O)C2CC=CCC2C1=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.079383224,22613 -102574,COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1,0,0.14984193,17987 -102594,CC(C)Cc1nnc(NC(=O)CCc2c[nH]c3ccccc23)s1,0,0.25466606,10978 -102615,COc1cccc(NC(=O)COC(=O)CCOc2ccccc2OC)c1,0,0.06730435,23020 -102616,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.16017005,17154 -102621,CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccccc1OC(F)F,0,0.3520615,7064 -102637,Cc1ccc(/C=N/NC(=S)NCCc2ccccc2)s1,0,0.3344251,7620 -102651,Cc1cccc2nc3ccccc3nc12,0,0.61071223,2004 -102668,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1c(F)cccc1F,0,0.26076496,10673 -102686,CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-],1,0.52286243,3182 -102720,C/C(=N\Nc1ccccn1)c1ccc(OC(F)F)cc1,0,0.3135698,8352 -102730,Nc1nc2ccc(Cl)cc2s1,0,0.3124863,8397 -102739,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(F)cc3)nc2c1,0,0.17188536,16315 -102763,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.060866322,23188 -102769,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1,1,0.50847876,3415 -102771,O=[N+]([O-])c1cccc(NC2=NCCC2)c1,0,0.2113434,13509 -102777,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1OC,0,0.044219986,23463 -102789,Cc1c(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.24788646,11374 -102799,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(C)s2)c1,0,0.1421762,18590 -102808,CCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.17309146,16218 -102809,Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)no1,0,0.50775355,3428 -102817,Nc1ccc(S(=O)(=O)C(F)(F)F)cc1N,0,0.2326734,12199 -102826,Cc1cc(C)c(OCC(=O)Nc2nnc(-c3ccco3)o2)c(C)c1,0,0.466219,4183 -102830,CC(=O)Nc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.107648805,21040 -102833,C=CCC1NCCc2c(Br)cccc21,0,0.23479086,12083 -102837,CCOC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(OC)cc1,0,0.18892749,15065 -102846,O=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F,0,0.11979394,20218 -102848,CCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,0,0.41186747,5340 -102889,NCCOc1ccccc1OCCN,0,0.15888177,17258 -102892,Cc1ccnc(SCc2cn3c(C)cccc3n2)n1,0,0.19992732,14286 -102896,CN1CCC(N(C)C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.15647636,17462 -102932,COc1ccc2c(C)cc(SC3CCOC3=O)nc2c1,0,0.52929634,3082 -102937,Cc1nn(CC(=O)OCC(=O)NC(C)c2ccccc2)c(C)c1[N+](=O)[O-],0,0.108691804,20956 -102943,CCC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1)N(C)C,0,0.20635675,13833 -102964,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccccc1F,0,0.042765003,23475 -102973,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.22262485,12860 -102974,CCOc1ccc(C(=O)CCC(=O)NC(C)C(=O)OC)cc1,0,0.15537462,17543 -103024,CNC(=O)NC(=O)COC(=O)c1ccccc1OCc1ccccc1,0,0.1838841,15452 -103029,COc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)NC(C)C,0,0.12563714,19830 -103050,CCCCn1nc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c2ccccc2c1=O,0,0.10188263,21420 -103056,CN(Cc1ccccc1)C(=O)COC(=O)c1cncc(Br)c1,0,0.16513145,16780 -103069,Cc1cccn2cc(-c3c[nH]c4ccccc34)nc12,0,0.66706634,1414 -103073,COc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.23409984,12115 -103080,N=C1c2ccccc2CN1NC(=O)COc1ccc(Cl)cc1,0,0.34304303,7317 -103151,CC(NC(=O)COC(=O)CSCc1ccccc1)c1ccccc1,0,0.11447558,20587 -103152,CC(C)CN(C(=O)C(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18713877,15193 -103164,Cc1cc(NC(=O)COC(=O)c2c(C)noc2C)ccc1Br,0,0.36964178,6489 -103176,COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.4045266,5516 -103195,N#Cc1ccc(OCC(=O)NN2Cc3ccccc3C2=N)cc1,0,0.1535221,17700 -103207,O=C(NCC1CCCO1)c1cncc(Br)c1,0,0.13842015,18886 -103223,COc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC,0,0.35026422,7109 -103245,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07817735,22653 -103247,COC(=O)c1cc(C(=O)NCCCN2CCOCC2)cc([N+](=O)[O-])c1,0,0.14660542,18213 -103267,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.21786675,13135 -103275,CCCCCCn1c(-c2cccs2)n[nH]c1=S,0,0.3411329,7371 -103283,CCC/C=N/NC(=O)CNC(=O)c1ccccc1Cl,0,0.18548137,15331 -103295,Cc1cc(-c2ccccc2)n[nH]1,1,0.22107197,12950 -103301,FC(F)(F)c1cccc(Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,0,0.59029526,2258 -103314,CC(Cc1cccs1)NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.17319058,16208 -103336,CCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C,0,0.42950764,4949 -103342,CNC(=O)c1c2c(nc3ccc(Br)cc13)CCCC2,0,0.58597225,2309 -103343,COc1ccc(/C=C(\C#N)C(=O)ONC2=NCCCCC2)cc1,0,0.49774247,3612 -103351,NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12,0,0.24909423,11314 -103352,CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl,0,0.18666694,15227 -103359,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)cc1,0,0.22816345,12504 -103375,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1,0,0.45991537,4308 -103423,CC1CCCCC1NC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-],1,0.75932324,695 -103426,COCCNc1nnc(SCC(=O)NNC(=O)c2ccccc2)s1,0,0.11607402,20476 -103441,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-],0,0.5207414,3218 -103458,C/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.2914528,9197 -103459,Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1,0,0.10026875,21523 -103462,C/C=C/C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.34182918,7349 -103473,O=C1CC(c2ccccc2)=Nc2ccc(Br)cc2N1,0,0.64240295,1649 -103492,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2,0,0.24192946,11697 -103493,O=C(COC(=O)c1ccc(F)cc1)NCCc1ccc(F)cc1,0,0.09082391,22036 -103494,CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(OC)cc2)n1,0,0.5296,3075 -103507,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnnn1C,0,0.15271945,17767 -103511,COCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.16185686,17029 -103521,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(N)=S)cc1,0,0.15028667,17958 -103531,CN1/C(=C\C(=O)C[n+]2cccc(Br)c2)C(C)(C)c2ccccc21,0,0.39191923,5873 -103537,Cc1cc2ccccn2c1C(=O)Nc1ccc(Cl)cc1,0,0.50565886,3461 -103580,CC(=O)c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.80286163,443 -103588,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cc(F)c(F)c(F)c1F,0,0.33313325,7649 -103608,CC(OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)NC(N)=O,0,0.2012153,14178 -103628,COc1ccc(NC(=S)NC(C)Cc2cccs2)cc1,0,0.3162008,8265 -103633,CCCCN(C(=O)CSc1nnc(Nc2ccccc2)s1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09222001,21964 -103640,Cc1cc(C2=NNC(=Nc3ccccc3)SC2)c(C)n1C,0,0.5773524,2431 -103655,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccc(F)cc1,0,0.18714696,15192 -103657,O=C(Nc1ncc(Cl)cc1Cl)c1c(F)cccc1Cl,0,0.56159705,2607 -103669,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NC1CCCCC1,0,0.098872766,21602 -103681,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.2685413,10308 -103691,CCOCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O,0,0.26243135,10598 -103692,CN1CCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1,0,0.31712425,8212 -103697,COc1ccc(C(=O)NCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.06736243,23017 -103721,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2C,0,0.3807261,6182 -103727,CC(=O)NNc1nc(-c2ccc(C)cc2)cs1,0,0.35801336,6853 -103730,CCCNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.08499973,22324 -103745,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C,0,0.46357384,4227 -103747,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NN2CCN(C)CC2)cc1,0,0.4615817,4275 -103750,[O-]/C(=C(\C(=S)NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)cc1,0,0.37160182,6436 -103778,O=c1c2ccccc2cnn1-c1ccc(Cl)nn1,0,0.30465528,8687 -103783,COCCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.23889348,11856 -103790,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(Br)c1)n2CCOC,0,0.30963483,8488 -103806,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.819212,361 -103834,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.1480236,18111 -103843,Cc1c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.11570678,20501 -103851,NC(=O)c1ccc(C(F)(F)F)cn1,0,0.13938296,18813 -103873,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.2143987,13350 -103883,COc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.096003756,21772 -103896,COCC(C)n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.0791151,22623 -103906,CC1CCCC(C)N1CC(O)COc1c(F)cc(Br)cc1F,0,0.26703608,10381 -103920,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1,0,0.23499091,12073 -103927,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1,1,0.708504,1072 -103934,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1Cl,0,0.27881938,9783 -103944,Cc1ccc(N/C=C2\CCCCC2=O)nc1,0,0.33685395,7533 -103954,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(F)cc2Cl)c1,0,0.18235075,15572 -103956,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1,0,0.115600824,20507 -103958,CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.575275,2447 -103967,COc1ccc(/C=C/C(=O)OCCNC(=O)c2ccncc2)cc1OC,0,0.15562244,17529 -103972,COc1cccc(/C=C/C(=O)NCc2cn3cc(Cl)ccc3n2)c1,0,0.18075009,15691 -104026,O=C(COC(=O)COc1ccccc1)NCc1ccccc1,0,0.09568895,21784 -104035,CCCCNC(=O)COC(=O)c1ccc(SC)cc1OC,0,0.07136143,22885 -104043,CCC(C)NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.21703842,13190 -104050,C=CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,0,0.20041372,14245 -104055,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC,1,0.31352198,8357 -104056,Cc1occc1-c1n[nH]c(=S)n1C,0,0.21674965,13216 -104066,CC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1,0,0.12814501,19650 -104110,O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccccc1,0,0.37742412,6264 -104112,O=C(Nc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.17095967,16383 -104153,O=C(/C=C/Nc1ccccc1)C(F)(F)F,0,0.51083654,3368 -104178,N=c1sccn1CC(=O)Nc1ccc(SC(F)F)cc1,0,0.21694683,13197 -104215,NC(=S)NN=C1C2CC3CC(C2)CC1C3,0,0.36050138,6770 -104229,CCC1(CC)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O,0,0.18258323,15555 -104236,CCN1CCCC1CNC(=S)Nc1ccc(C(C)=O)cc1,0,0.22739571,12548 -104241,CCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1,0,0.38608187,6032 -104266,Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.5154992,3297 -104269,CCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.3266735,7850 -104272,O=C(CCNC(=O)c1ccccc1Cl)OCC(=O)c1ccccc1,0,0.15047385,17946 -104280,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.09293994,21925 -104283,CCn1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c(=O)c2ccc(C)nc21,0,0.13300222,19293 -104285,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccnc2)cc1,0,0.31418437,8332 -104293,CCCC(C)NC(=O)CSc1nnc2ccccn12,0,0.12510985,19861 -104302,FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21,0,0.44946712,4522 -104306,CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.52253443,3188 -104344,O=C(CCCCCNC(=S)Nc1ccccc1)C[N+](=O)[O-],0,0.41048315,5376 -104358,O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3ccco3)cc2N1,0,0.08269367,22446 -104367,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O,0,0.11172429,20766 -104373,N=C1C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccco1,0,0.7507042,757 -104384,COC(=O)c1ccc(NC(=O)NCCCl)cc1,0,0.34269434,7328 -104404,O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2,0,0.28369665,9533 -104405,Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1,0,0.23504859,12067 -104414,Cc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.45046,4499 -104417,CCOC(=O)CC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.2056012,13883 -104426,CCN=c1scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1,0,0.6690248,1391 -104462,CNC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.15197574,17822 -104467,Cc1ccc(C)n1-c1ccc(C(=O)NN)s1,0,0.30766296,8573 -104471,Cc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1N,0,0.13954356,18803 -104477,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCOCC1,0,0.12336484,19967 -104496,CC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.16537717,16770 -104500,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCCN1C(=O)CSC1=O,0,0.13703248,19002 -104504,CCc1ccc(OCC(=O)N(CC)CC)cc1,0,0.10617133,21128 -104507,CNc1ccccc1C(C)(C)c1cc(-c2cccc(OC)c2)no1,0,0.5859377,2310 -104510,COc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCCCC3)cc1,0,0.58728635,2289 -104526,Cc1cc(C)c(NC(=O)c2ccccc2C(=O)c2ccccc2)c(C)c1,0,0.60050744,2127 -104528,CCOP(=O)(OCC)C(NC(=O)c1cccs1)C(F)(F)F,0,0.16217302,17001 -104532,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nccs1,0,0.26961523,10259 -104559,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0,0.69917595,1156 -104569,COc1ccc(C(C)=O)cc1CSc1ncccn1,0,0.1798809,15751 -104574,CCC(C)n1c(=S)[nH]c2ccccc2c1=O,0,0.26751044,10357 -104577,Brc1ccc(COc2ncnc3ccccc23)cc1,0,0.54661053,2809 -104598,O=C(CNC(=O)c1ccccc1F)OCc1csc(-c2ccccc2)n1,0,0.22601295,12642 -104603,N#Cc1ccc(OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.18706912,15200 -104619,O=[N+]([O-])c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.31210336,8411 -104628,Cc1ccccc1NC(=O)C12CC3CCC1(C)C3(C)CO2,0,0.17468663,16088 -104631,O=[N+]([O-])c1cccc2ncccc12,0,0.26735294,10365 -104636,Cc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-],0,0.3452434,7248 -104647,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1,0,0.078356795,22645 -104685,CCCN(CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.17967257,15769 -104692,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OCC,0,0.21478266,13334 -104696,Cc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)o1,0,0.27288505,10077 -104702,Cc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.13268718,19323 -104712,CC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.18251161,15556 -104726,CCNC(=O)NC(=O)C(C)OC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.21038832,13581 -104740,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1,0,0.25250408,11105 -104748,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2F)cc1OCC,0,0.2322065,12244 -104749,CC1CCCCC1NC(=O)Cn1nnc2ccccc2c1=O,0,0.08939289,22111 -104752,CCCC(C)NC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.1744973,16101 -104759,N#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2,0,0.5789117,2406 -104767,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.19013251,14991 -104777,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-],0,0.10256873,21368 -104781,CC1CCc2nc(/C(C#N)=C/c3cccnc3)sc2C1,1,0.7432341,812 -104794,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1OCC,0,0.08325075,22410 -104796,COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1,0,0.66832507,1395 -104805,CC(NC(=O)c1ccc(C(F)(F)F)cc1)C(c1ccccc1)N1CCOCC1,0,0.2947518,9080 -104810,Cc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1,0,0.38551402,6046 -104822,CC(NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1,0,0.13177246,19393 -104825,O=C1CCC/C1=C\c1ccccc1,0,0.2563501,10911 -104840,N#Cc1c2n(c(=S)n(-c3ccccc3[N+](=O)[O-])c1=O)CCCCC2,0,0.3253326,7899 -104843,CC1CCCC(C)N1C(=O)COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.15495983,17580 -104855,CN(C)C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.13334104,19276 -104859,CC(C)(C)CC(C)(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2090616,13672 -104860,CCCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.116170056,20468 -104868,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)c1,0,0.07307392,22813 -104899,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.21699436,13192 -104919,CN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1,0,0.099795066,21547 -104933,CCc1ccccc1OCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.08087826,22530 -104963,O=C(Cn1cnc2ccccc21)Nc1ccc(SC(F)F)cc1,0,0.36057696,6769 -104972,OCCCNc1ncnc2sc(-c3ccccc3)cc12,0,0.6623635,1455 -104986,O=[N+]([O-])c1ccccc1Oc1ncccc1[N+](=O)[O-],0,0.36026013,6778 -105005,O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1,0,0.15753947,17371 -105019,Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)no1,0,0.15443744,17621 -105027,O=[N+]([O-])c1cc2c(c(CSc3ncccn3)c1)OCOC2,0,0.26333994,10554 -105029,CC(C)CC1NC(=O)N(Cc2nc3ccccc3s2)C1=O,0,0.2642124,10509 -105060,Cc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.23767285,11930 -105072,C=CCn1c(SCC(=O)NCCCC(=O)OCC)nc2scc(-c3ccco3)c2c1=O,0,0.33012977,7747 -105120,Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.39402264,5820 -105125,Cc1ccc2cccc(OCC(=O)N3CC(C)CC(C)C3)c2n1,0,0.17210773,16294 -105130,C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C,0,0.40009508,5656 -105144,O=C(COC(=O)Cc1ccc(F)cc1)NCc1ccco1,0,0.11775069,20369 -105147,CC1(C)CC(NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC(C)(C)N1,0,0.43044797,4928 -105164,c1ccc(-n2c(-c3cccs3)c[n+]3c2CCc2ccccc2-3)cc1,0,0.8176079,371 -105175,CC(=O)Nc1ccc2c(c1)OCO2,0,0.13300666,19292 -105192,COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.28516364,9483 -105201,CC(C)c1nc(SCC(=O)NC(=O)NC(C)(C)C)n[nH]1,0,0.1605291,17125 -105206,COCCN(CCOC)CC(O)COC(c1ccccc1)c1ccccc1,0,0.3742181,6356 -105217,O=C(CSc1ccccc1)Nc1nccs1,0,0.1931643,14777 -105236,Cn1c(N)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(C)c1=O,0,0.16233268,16980 -105244,Nc1n[nH]c2ccccc12,0,0.16971536,16467 -105309,CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1,0,0.20963621,13629 -105326,CCOC(=O)c1sc(NC(=O)C2CCC2)cc1C,0,0.24613148,11474 -105339,Cc1cc(SCC(=O)NC(=O)c2cccn2C)nc2ccccc12,0,0.27524486,9950 -105342,CCCCN(CCCC)CC(O)COc1ccc(Br)cc1,0,0.36281595,6702 -105362,CSc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.07263351,22834 -105368,COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NC(C)(C)C)cc1,0,0.18239158,15569 -105381,CN(C)c1cccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)c1,0,0.70231044,1126 -105382,COc1ccccc1CCC(=O)Nc1ccc(C)cc1Cl,0,0.23361154,12151 -105414,COCCNC(=S)Nc1cccc2cnccc12,0,0.21072182,13561 -105422,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1,0,0.52033263,3223 -105423,CN(C)C(=Nc1ccccc1)P(=S)(N(C)C)N(C)C,0,0.238987,11851 -105424,Clc1ncc2[nH]cnc2n1,0,0.22506635,12697 -105441,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(OC)c1OC,0,0.23743767,11948 -105471,CCNC(=O)COC(=O)CCNC(=O)c1cccc(C)c1,0,0.07572621,22724 -105480,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.12594177,19815 -105483,Cc1ccc2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)n2c1,0,0.34854382,7151 -105511,COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc(OC)c1,0,0.43578887,4815 -105518,CC(C)NC(=O)COC(=O)c1cncc(Br)c1,0,0.19344427,14742 -105533,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.08415456,22367 -105551,Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.8663445,180 -105560,CCCCn1c(=O)c(CCC(=O)O)nc2ccccc21,0,0.1298443,19534 -105563,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1S(=O)(=O)N1CCOCC1,0,0.08402951,22373 -105605,Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c(C)c1,0,0.19370951,14727 -105610,CCOCc1c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12,0,0.7047616,1102 -105636,NC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])c1,0,0.24505809,11541 -105646,O=C1CCN(S(=O)(=O)c2ccc(Br)cc2)CCN1,0,0.19124708,14903 -105650,COc1ccc(-c2nnc(SCc3c(C)noc3C)o2)cc1,0,0.39628357,5756 -105654,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07273874,22828 -105656,CCCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.024555057,23544 -105662,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C(C)C)n[nH]1,0,0.31038576,8470 -105668,CCN(CC)C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.08791801,22197 -105717,Cc1cccc(C(=O)NCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.14114232,18678 -105718,COc1ccccc1NC(=O)NCC(c1ccco1)N1CCCCC1,0,0.20142421,14160 -105721,O=C(/C=C/c1cccc(Br)c1)NCc1ccncc1,0,0.18501562,15359 -105750,COc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1,0,0.47169515,4090 -105787,CC(Oc1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O,0,0.26439038,10499 -105788,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)cc1,0,0.43450755,4839 -105805,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3s2)cc1,0,0.31462476,8312 -105816,CCc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1,0,0.33937025,7435 -105822,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cccs1,0,0.1363038,19061 -105825,O=C(COC(=O)c1cc(F)cc(F)c1)Nc1cccnc1Cl,0,0.17282097,16243 -105870,CC1CCN(C(=O)COc2ncnc3ccccc23)CC1,0,0.059327215,23232 -105894,CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.24963741,11277 -105899,COc1ccc(CN(C)C(=S)NCCc2ccccc2)c(OC)c1OC,0,0.28242078,9600 -105901,CCOc1ncccc1C(=O)NCc1ccccc1Cl,1,0.2294238,12434 -105904,CC(C)CN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20646393,13828 -105907,CNC(=O)CO/N=C/c1ccc(N(C)C)cc1,0,0.23099975,12324 -105946,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1,0,0.5217183,3198 -105957,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccccc2F)CC1,0,0.3210046,8061 -105958,COc1cc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.1705753,16407 -106012,Cc1cc(C)c(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C,0,0.37968826,6208 -106024,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(C(C)C)n1,0,0.15831956,17296 -106051,CSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F,0,0.35371804,7016 -106052,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1,0,0.1922622,14843 -106075,Cc1nc2ccc(NC(=O)COc3ccccc3C)cc2s1,0,0.24289812,11644 -106080,C=CCn1c(SC(C)C#N)nc2sc(CC)cc2c1=O,0,0.35140195,7080 -106096,Brc1ccc(CSc2nnc3ccccn23)cc1,0,0.2428594,11649 -106098,C=CCNC(=O)/C=C/c1cccs1,0,0.10907387,20939 -106112,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1,0,0.41842017,5183 -106135,Cc1cc2ccccn2c1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.25533292,10958 -106153,C=Cn1ccnc1P(=S)(c1ccc(Cl)cc1)c1nccn1C=C,0,0.7434424,810 -106157,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1,0,0.22583224,12654 -106160,Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1C,0,0.18023314,15729 -106161,CCOc1ccccc1C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C,0,0.19123633,14906 -106188,CCNC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.17585042,16009 -106197,COc1ccc(NC(=O)CSc2cc(C)ccc2C)cn1,0,0.30002755,8869 -106199,CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F,0,0.22691691,12580 -106233,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccccc1F,0,0.25085753,11201 -106277,CN1CCN(C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1,0,0.48067778,3935 -106306,COCCNc1nc(-c2cc(C)n(CCc3ccc(OC)cc3)c2C)cs1,0,0.6039453,2087 -106331,CCOc1cc(Br)c(CC(=O)O)cc1OCC,0,0.2746233,9978 -106332,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(C)C)no1,0,0.26363084,10540 -106336,COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1,0,0.14671664,18206 -106337,C=C(C)C(=O)OCC(=O)NCc1ccccc1,0,0.12387929,19938 -106350,C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2,0,0.3505791,7098 -106354,COCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccncc1,0,0.166965,16661 -106362,CCOc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1,0,0.104714766,21224 -106385,COc1cc(C(C)=O)ccc1Oc1cnccn1,0,0.2499273,11259 -106417,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1,0,0.13106848,19450 -106427,Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O)cc1,0,0.2608931,10669 -106440,CC(=O)c1cccc(NC(=O)C(C)N2CCc3ccccc3C2)c1,0,0.209033,13675 -106447,CNc1ncnc2sc(-c3ccccc3)cc12,0,0.62740266,1802 -106453,CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1,0,0.39647302,5752 -106464,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2,0,0.086146675,22278 -106467,Cc1nc(SCC(=O)NC(=O)NC(C)(C)C)nc(C)c1C,0,0.25079787,11203 -106472,O=S(=O)(c1ccc(N=C2NN=C(c3cc(F)ccc3F)CS2)cc1)N1CCOCC1,0,0.5580631,2661 -106481,COc1ccc(N2CCN(C(C)C(=O)N3CC(C)OC(C)C3)CC2)cc1,0,0.12349723,19961 -106497,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.05062916,23389 -106507,O=C(COC(=O)c1ccncc1)Nc1ccccc1,0,0.09768087,21681 -106512,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)cc2)n1,0,0.083955295,22379 -106527,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.098613,21620 -106535,COCCNS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.09420573,21851 -106551,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C#N)cc1,0,0.06461474,23091 -106556,CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1,1,0.75926566,696 -106573,CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.30043194,8849 -106614,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccn1,0,0.3086047,8534 -106631,CCOC(=O)c1c(CCl)nc2ccccc2c1C,0,0.7841762,531 -106660,CCOc1ccccc1-n1nnnc1SCC(=O)O,0,0.209228,13662 -106663,CCOc1ccccc1C(=O)NC(C(=O)NCc1ccccc1OC)C(C)C,0,0.15493903,17583 -106669,COc1ccc(C/C(C)=N/Nc2nc(C)cc(=O)[nH]2)cc1,0,0.2590605,10771 -106672,O=C(O)Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1,0,0.06983384,22933 -106683,COc1ccc(C(=O)NCC(=O)N2CCCCC2)cc1OC,0,0.034660097,23527 -106706,CSc1ccccc1NC(=O)c1ccccn1,0,0.30527633,8655 -106713,COc1ccc(NC(=O)CSc2nc(C)cs2)c(OC)c1,0,0.15505697,17574 -106714,CC(C)n1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.23072037,12349 -106724,COc1ccc(C(=O)NC(C(=O)NCc2ccccc2OC)C(C)C)cc1,1,0.11482295,20561 -106725,CSc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.16081293,17103 -106727,O=C(CSc1nccc(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.081225544,22508 -106736,Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)o1,0,0.67921275,1292 -106762,COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.10699691,21070 -106772,O=C(/C=C/c1cccc(F)c1)N1CCN(c2ccccn2)CC1,0,0.55032784,2764 -106784,O=C(O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.1781152,15859 -106805,COc1ccc(C2C(C#N)=C(C)NC(C)=C2C(=O)OC(C)C)c(OC)c1,0,0.45941806,4318 -106823,COc1cccc(NC(=O)CN2CCSc3ccccc32)c1,0,0.20786351,13734 -106846,Cc1ccc(NCc2ccccc2)cc1,0,0.3610623,6753 -106886,CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.20570187,13876 -106895,CCSc1nnc(NC(=O)CCCOc2ccc(C)cc2)s1,0,0.27146056,10148 -106904,CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.07819524,22652 -106913,CC(C)CN(C(=O)CN1CCC(C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09426157,21848 -106927,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1C,0,0.15435313,17628 -106958,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCCCC(=O)O,0,0.07662241,22698 -106962,CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)CC(=O)NC(C)C,0,0.18949279,15036 -106963,CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.28259563,9591 -107002,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C)cs2)cc1,0,0.11845066,20324 -107024,O=C(/C=C/c1cccc(O)c1)c1cccnc1,1,0.87200046,163 -107031,CC(=O)C(Cc1ccccc1)NC(=O)CCl,0,0.74012333,834 -107034,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1,0,0.3042348,8696 -107040,CNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.121466994,20107 -107050,COc1cc2c(cc1C=O)OC(C)C2,0,0.46148902,4279 -107087,FC(F)Oc1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.19050205,14959 -107118,COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.068785794,22970 -107121,CN(CC(=O)O)S(=O)(=O)/C=C/c1ccccc1,0,0.26571545,10442 -107125,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1,0,0.12902097,19578 -107127,Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)o1,0,0.36102217,6756 -107131,CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)nc1,0,0.53863686,2940 -107141,Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.079373665,22614 -107163,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.13725202,18985 -107191,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.1712551,16362 -107236,COCCN(CCOC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.51427555,3321 -107243,Cc1ccc(-c2nc(-c3ccccn3)sc2CC(=O)O)cc1,0,0.6125405,1981 -107244,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.7800895,557 -107269,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.2050133,13914 -107280,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.12444557,19899 -107289,COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.11558357,20508 -107305,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1,0,0.06089717,23186 -107311,O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.30960268,8489 -107313,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2ccccc2n1,0,0.27508885,9960 -107322,C=CCNC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.121903315,20069 -107329,Cc1ccc(Oc2ccc(OCC(=O)NC(CC(C)C)C(=O)O)cc2)cc1,0,0.19802341,14411 -107365,C=CCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.25121668,11179 -107388,CCCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.15017371,17963 -107398,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1,0,0.3682891,6522 -107414,Cc1ccc(OCCOC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.35828626,6846 -107415,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC1CCS(=O)(=O)C1,0,0.19235058,14829 -107423,CCOC(=O)c1c(C)oc2c1c(C=NCCC(=O)O)c(O)c1ccccc12,0,0.67958105,1287 -107427,O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,0,0.13093893,19463 -107434,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.34560746,7235 -107472,CC1CCCCC1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.18059245,15701 -107491,Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccc(O)c1,0,0.7777539,571 -107507,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)cc1C,0,0.14482638,18359 -107522,O=C(N/N=C/c1ccccc1C(=O)O)c1ccc(COc2cccc3cccnc23)cc1,0,0.6926113,1197 -107523,CCOC(=O)C1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.44273382,4668 -107532,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C,0,0.1017882,21424 -107556,CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.13828182,18899 -107570,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2)c1,0,0.5101591,3383 -107572,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.19817506,14398 -107582,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.1412596,18671 -107588,CCCn1c(SCC(=O)NCc2ccc(C)cc2)n[nH]c1=O,0,0.0883387,22174 -107596,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCO2)c1,0,0.10152625,21438 -107608,COc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1O,0,0.6367847,1704 -107618,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.36270627,6704 -107619,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCCC3C)c2)cc1,0,0.15366669,17686 -107632,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.27525377,9949 -107634,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.15540926,17542 -107660,CN(C)S(=O)(=O)c1cccc(-c2nnc3n2CCCCC3)c1,0,0.07997858,22583 -107690,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.1922044,14851 -107691,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.068315454,22983 -107716,CNC(C)c1ccc(S(N)(=O)=O)cc1,0,0.19963737,14301 -107718,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N(C)C)cc1,0,0.14126164,18670 -107753,CCN(CC(=O)NCCc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.16927695,16492 -107764,COCCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.17681281,15954 -107794,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.38563484,6043 -107800,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,1,0.54454875,2850 -107803,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCNC(=O)C2)c1,0,0.08310595,22418 -107807,CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl,0,0.14657016,18217 -107820,O=C(O)/C=C/c1cnn(-c2ccccc2)c1,0,0.10665259,21092 -107865,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1,0,0.15519726,17561 -107867,COc1ccc(Br)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.379011,6222 -107917,NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.30984408,8483 -107930,COc1ccc(NS(=O)(=O)c2cccs2)cn1,0,0.20265226,14084 -107936,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.46356556,4229 -107938,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)n1,0,0.114467636,20588 -107973,COc1ccc(-n2c(O)c(/C=N/Nc3nc(C)cc(C)n3)c3ccccc3c2=O)cc1OC,0,0.6196837,1892 -107994,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C1CCS(=O)(=O)C1,0,0.10564791,21158 -108034,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCc2ccccc2C1,0,0.09911687,21582 -108038,O=C(CCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(F)cc1,0,0.21246132,13444 -108076,COC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1,0,0.09417864,21853 -108086,COc1ccc(C(=O)Nc2ccc3cn[nH]c3c2)c(OC)c1,0,0.3580257,6852 -108106,CN(C(=O)CSc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.087325834,22223 -108118,COc1cc(NC(=O)CSc2nnc(NC(C)C)s2)cc(OC)c1OC,0,0.37245387,6404 -108123,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccn1,0,0.09368785,21881 -108143,CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NCCc2ccccc2)cc1,0,0.34664637,7213 -108152,O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.32495838,7915 -108156,CCN(C(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1,0,0.1068649,21074 -108171,O=C(O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.26269087,10583 -108173,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1,0,0.31122094,8440 -108190,CC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.096566364,21740 -108200,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.09843142,21630 -108248,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.088651046,22151 -108251,COc1ccc(C(=O)NN/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.14089265,18699 -108253,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCO1,0,0.14638849,18236 -108262,COCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.21821176,13122 -108276,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)C(C)C)c2)cc1,0,0.13163905,19405 -108286,COc1ccc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc1,0,0.464468,4215 -108304,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1,0,0.17073321,16401 -108337,CC(=O)c1cccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1,0,0.23000424,12400 -108343,O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.5704064,2507 -108355,NS(=O)(=O)c1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1,0,0.25248587,11106 -108367,COc1ccccc1CNCC(=O)N1CC(=O)Nc2ccccc21,0,0.21670699,13220 -108386,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.23232199,12230 -108392,O=C(COc1ncnc2ccccc12)NCCc1ccc(F)cc1,0,0.16357394,16890 -108403,CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.08297434,22428 -108415,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccn1,0,0.25663677,10897 -108416,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)C1,0,0.16651945,16700 -108421,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.16226865,16991 -108428,CC(C)N(Cc1ccccc1)CC(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.4918282,3725 -108442,Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.092276566,21960 -108443,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1,0,0.24807082,11359 -108456,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.13136166,19425 -108457,CC1CCCN(C(=O)COc2ccc(Nc3ccccc3)cc2)C1,0,0.12663877,19768 -108461,Cc1nc2ccc(NC(=O)COc3ccccc3)cc2s1,0,0.19664595,14491 -108462,CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.19804798,14409 -108475,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.12938438,19563 -108480,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(C(F)(F)F)c1,0,0.13263223,19326 -108511,Cc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1,0,0.35300538,7038 -108548,CC(C)NC(=S)N/N=C1\CCCc2ccccc21,0,0.36093166,6760 -108572,Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1,0,0.18744732,15169 -108604,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCOCC1,0,0.24304104,11634 -108608,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.14106752,18683 -108614,O=C1CN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2N1,0,0.22763862,12532 -108616,O=S(=O)(c1cccc(-c2nnco2)c1)N1CCOCC1,0,0.11135603,20793 -108644,Cc1ccc(-n2c([S-])c(C(=O)Nc3ccc(OC(F)F)cc3)[n+]3ccc(C(=O)NCCO)cc23)cc1C,0,0.557346,2676 -108656,OCCNc1nc2ccccc2n1CC(O)c1ccccc1,0,0.35423166,6994 -108657,Cn1c(=S)n(C)c2ccccc21,0,0.22929181,12443 -108673,COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.27453643,9987 -108679,C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(N)n2)c1C,0,0.34174907,7351 -108691,Cc1cc(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2c(C)cccc12,0,0.17351638,16186 -108718,COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)O)cc(Cl)c1OC,0,0.5086661,3411 -108731,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.23245226,12217 -108742,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1F,0,0.39563397,5780 -108750,Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10730229,21059 -108756,C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCCN2CCCC2=O)c1,0,0.11984356,20215 -108779,CCNCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16637884,16709 -108786,Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1Cl,0,0.23308863,12180 -108799,CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1,0,0.12442116,19901 -108802,O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2cc(Br)ccc2n1,0,0.24218896,11683 -108816,Nc1ccc2nc(N3CCOCC3)sc2c1,0,0.27899346,9773 -108818,O=C(c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.23458606,12091 -108821,CC(c1ccco1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1,0,0.46563458,4195 -108826,CCOc1ccc(NC(=O)CN2C(=O)NC(CCSC)C2=O)cc1,0,0.11475109,20565 -108869,Cc1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)no1,0,0.25743437,10856 -108870,COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1,0,0.2966688,9007 -108871,CCOc1ncccc1C(=O)N1CCCSC1=Nc1ccccc1OC,0,0.47647893,4010 -108899,CCOCc1c(C(=O)NC2CCCCCC2)oc2ccccc12,0,0.29193842,9181 -108902,O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccccn1,0,0.72685856,924 -108925,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C,0,0.22837049,12498 -108935,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.5592457,2645 -108948,CN(Cc1cccnc1)C(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.115989506,20482 -108970,CC(c1ccco1)N(C(=O)c1ccc(F)cc1)c1ccccn1,0,0.30229276,8773 -108971,O=C(COC(=O)/C=C/c1ccco1)NCCc1ccccc1,0,0.13102132,19452 -108990,COc1cc(/C=N/NC(=O)CCNC(=O)c2ccccc2Cl)ccc1O,0,0.27767202,9842 -108997,CCN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1,0,0.22197261,12895 -109012,Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C,0,0.060312513,23203 -109015,O=S(=O)(NCCN1CCOCC1)c1ccc(Cl)s1,0,0.20300306,14057 -109033,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11821706,20337 -109075,Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06504068,23072 -109098,COCC(C)N=C1NN=C(c2ccc(NC(C)=O)cc2)CS1,1,0.23052141,12364 -109150,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.09440933,21841 -109164,O=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)O)cc1,0,0.17714444,15926 -109194,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.10342242,21316 -109204,COCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.17523812,16057 -109209,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=C(C)C,0,0.14706862,18184 -109211,O=C(COC(=O)c1ccccc1)NCCC1=CCCCC1,0,0.10206019,21405 -109224,COc1ccc(C(C)(C)C)cc1NC(=O)Cn1cnnn1,0,0.22167166,12914 -109231,COc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cn1,0,0.43681702,4788 -109243,Cc1c(NC(=O)CSc2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.14374268,18460 -109245,CC(Sc1ccc2ccccc2c1)C(=O)NC(N)=O,0,0.19206072,14859 -109247,O=C(Cn1c(CO)nc2ccccc21)NCCc1ccc(F)cc1,0,0.19703066,14473 -109257,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C1CC1,1,0.18550053,15329 -109258,COCc1c(C(=O)Nc2ccc(Cl)cc2F)oc2ccccc12,0,0.6607786,1466 -109269,Cc1ccc2nc(N/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3)sc2c1,0,0.7635046,671 -109270,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.04315105,23471 -109287,Cc1ccc(SCC(=O)NC(=O)NCCC(C)C)c(C)c1,0,0.15104014,17903 -109289,CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.12769972,19698 -109326,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1,0,0.38266402,6115 -109340,COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.1327538,19316 -109363,CC(C)CCNC(=O)NC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.06467153,23087 -109374,Cc1ccc2nc(SC(C)C(=O)N3CCCCC3)[nH]c2c1,0,0.22435446,12755 -109385,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1,0,0.4696073,4131 -109395,O=C(O)CNS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.096232705,21758 -109445,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1,0,0.1187903,20289 -109451,O=C(CNC(=O)c1ccc(Cl)cc1)OC1CCOC1=O,0,0.23954874,11830 -109460,N#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.12722525,19734 -109476,CCCCNC(=S)N=Nc1c(O)[nH]c2ccccc12,0,0.27569997,9926 -109477,O=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(=S)[nH]c2c1,0,0.38915116,5948 -109479,Cc1ccc(S(=O)(=O)N(C)C)cc1N,0,0.19547416,14587 -109508,CCOC(=O)NNS(=O)(=O)c1cc(Br)ccc1Br,0,0.14635476,18240 -109509,CC(=O)N/N=C(\C)CCc1ccccc1,0,0.195881,14556 -109512,CN(C)c1cc[n+](/C(C(=S)Nc2ccc(SC(F)F)cc2)=C(/[O-])c2ccccc2)cc1,0,0.6213031,1877 -109523,CC(NC1=NCCS1)c1ccccc1,0,0.17245,16271 -109533,CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.1347877,19175 -109544,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nccs3)cc2)CC(C)O1,0,0.16083357,17099 -109562,Oc1ccc2ccccc2c1N=Nc1ccccc1F,0,0.6689186,1392 -109575,CC(=O)c1ccccc1NC(=O)CC1(CC(=O)O)CCCCC1,0,0.10395038,21280 -109580,CC(C)(CN1CCc2ccccc2C1)NS(=O)(=O)c1ccccc1,0,0.3499531,7118 -109583,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.39602897,5763 -109584,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1O,0,0.2703118,10215 -109592,COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)O,0,0.4105694,5374 -109605,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.1015525,21436 -109636,Oc1ccc(/C=N/N2CCOCC2)c(O)c1O,0,0.3595931,6801 -109637,O=C(O)CC1(CC(=O)N2CCN(CCO)CC2)CCCC1,0,0.07800653,22662 -109692,CC(Cl)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.18124197,15657 -109710,CCC(CC)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.118248634,20335 -109725,Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O,0,0.23996966,11800 -109731,C[C@H](NC(=O)c1ccco1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.10177757,21425 -109737,CCCN(CCC)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.45493144,4399 -109748,COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O,0,0.5938639,2214 -109764,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.14901525,18040 -109771,O=C(CCl)N(c1ccccc1)C1CCCCC1,0,0.58371365,2338 -109800,COc1cc(C(=O)NC(C(=O)Nc2cccc(C(C)=O)c2)C(C)C)cc(OC)c1OC,0,0.17867483,15826 -109802,O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1,0,0.18094583,15675 -109826,COc1ccc(N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.3131571,8374 -109831,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(O)cc1,0,0.21051402,13571 -109834,Cc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2C)cc1,0,0.13603097,19087 -109841,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.11445571,20589 -109844,COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1,0,0.29016703,9244 -109874,COc1ccc(S(=O)(=O)NCCCCC(=O)O)cc1C(=O)O,0,0.036267735,23516 -109896,Cc1cccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1C,0,0.1324099,19346 -109914,C/C(=N\Nc1ccc(F)cc1F)c1ccccc1O,0,0.46521232,4203 -109917,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.113116704,20678 -109926,O=S1(=O)CCC(N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)C1,0,0.38780218,5986 -109951,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1,0,0.31281555,8385 -109979,CCCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)c(OCCC)c1,1,0.68806434,1224 -109995,CCOC(=O)c1sc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C,0,0.36919552,6500 -109998,CCOc1cccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1OC,0,0.8667067,179 -110009,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(Cl)c1,0,0.2166174,13226 -110016,N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])C(=O)NC1CCCCC1,1,0.72019714,996 -110027,C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1,0,0.2703617,10210 -110030,CCOC(=O)N1CCN(CC(O)c2ccccc2)CC1,0,0.17167924,16327 -110038,O=C(N/N=C/c1cccc(Br)c1)c1ccc(Br)cc1,0,0.6471465,1600 -110047,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1,0,0.16254856,16963 -110096,O=C(/C=C/c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.38976043,5932 -110106,O=C(O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1,0,0.7081215,1078 -110108,CCC(O)(CC)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.33329943,7644 -110116,COc1cc(/C=N/Nc2ccc(C)cc2)cc(Br)c1O,1,0.7344662,877 -110134,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)n1,0,0.24508797,11539 -110135,CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.42872745,4965 -110138,CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccc(OC)cc1,0,0.5693788,2520 -110147,CC(C)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.47158405,4092 -110173,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(F)cc1,0,0.5037958,3498 -110194,CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccccc2F)s1,0,0.80029154,457 -110198,COc1ccc2c(C)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1,0,0.14251702,18564 -110201,C/C=C/c1ccc(OCC(=O)OCC(=O)NC2CC2)c(OC)c1,0,0.10084883,21479 -110204,O=C(COC(=O)c1cccnc1)NC1CCCc2ccccc21,0,0.13196665,19367 -110215,COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1OC,0,0.07464872,22755 -110223,NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23116826,12312 -110227,COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.16262172,16956 -110244,CC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)C)c(=O)n2Cc1ccccc1,0,0.17765823,15896 -110259,Cc1ccnc2nc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)nn12,0,0.105215184,21190 -110298,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.056312595,23297 -110307,O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.5030009,3515 -110346,CCSC1=NN2CCS(=O)(=O)N=C2S1,0,0.13815956,18909 -110352,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1,0,0.58030987,2379 -110360,Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1,1,0.52562666,3130 -110373,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCCc1ccccn1,0,0.10862221,20960 -110406,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1,0,0.08500352,22323 -110473,COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1,0,0.26223782,10603 -110479,O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1,0,0.43390408,4853 -110482,CCOC(=O)/C(N=Nc1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)O,1,0.15182517,17839 -110489,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(O)cc1,0,0.35558534,6935 -110502,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC,0,0.07966684,22596 -110510,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1,0,0.10027752,21522 -110519,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.15257743,17778 -110559,CCC(C)c1ccccc1NC(=O)C(C)N(C)Cc1cccc(OC)c1,0,0.29310432,9138 -110568,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1,0,0.30704874,8596 -110582,O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccc2)CC1,0,0.5125103,3350 -110599,COc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl,0,0.26747543,10360 -110638,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.082687594,22448 -110647,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1O,0,0.30802745,8555 -110687,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.08637701,22267 -110689,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.24024864,11787 -110696,Cc1nn(-c2ccccc2)c(C)c1/C=C1\C(=O)N(C)C(=S)N1C,0,0.49809802,3605 -110701,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C)CC2)c(C)c1,0,0.06255101,23142 -110703,Cc1ccc(C)c(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2cccc(Cl)c2)c1,0,0.23572524,12034 -110706,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nccs3)cc2)cc1,0,0.1806673,15698 -110712,CCN(Cc1ccccc1)C(=O)COC(=O)CNC(=O)c1ccc(C)s1,0,0.060581103,23194 -110746,COc1cccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.24392533,11582 -110776,Clc1ccc(C2=NNC(=NCc3ccccc3)SC2)cc1,0,0.58432394,2331 -110806,Cc1c(Cl)cccc1NC(=S)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15518019,17564 -110818,CCN(CC)C(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.08472398,22334 -110822,O=C(CSc1ncnc2sccc12)Nc1ccccc1,0,0.2844817,9508 -110833,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C,0,0.2568939,10883 -110875,O=C(COC(=O)CNC(=O)c1ccccc1F)NCC(F)(F)F,0,0.053462103,23353 -110879,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.2152232,13316 -110893,N#CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.27397135,10015 -110899,O=S(=O)(Nc1ccc(Cl)nn1)c1ccccc1,1,0.2308048,12341 -110914,COc1ccc(NC(=O)C(CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.10789764,21020 -110916,CN(C)S(=O)(=O)c1cc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl,0,0.22141111,12928 -110920,C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.15121171,17888 -110926,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.14402373,18430 -110928,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(N)=O,0,0.26906723,10285 -110959,CN1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1,0,0.35230264,7051 -110964,C=CCNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1,0,0.21980882,13029 -110967,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(C)c1C,0,0.47588265,4021 -110970,Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C,0,0.46543178,4198 -110974,NNC(=O)c1cncn1-c1ccc(F)cc1,0,0.22823928,12500 -110979,CCCCn1c(N)c(N(CC)C(=O)c2cc(Br)ccc2Cl)c(=O)[nH]c1=O,0,0.10795039,21014 -111002,Cc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1,0,0.2478323,11376 -111004,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.25442657,10999 -111013,COc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1,0,0.23126853,12308 -111033,COc1cc(CC(=O)Nc2nc(C)cs2)cc(OC)c1OC,0,0.4630564,4240 -111049,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.22892553,12474 -111063,CCN(CC(=O)NC(C)C)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C,0,0.05855825,23248 -111083,Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.107019864,21069 -111101,CCCCN=C1NN=C(c2cccc([N+](=O)[O-])c2)CS1,0,0.3850509,6058 -111103,COc1cc(OC)cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.18835303,15106 -111121,O=C(NCC1CCCO1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.09700974,21713 -111151,COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)O,0,0.12131278,20113 -111165,C=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.165279,16772 -111196,Cc1ccccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1,0,0.10813355,21003 -111211,Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N(C)C,0,0.41139007,5352 -111222,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc2)CC1,0,0.16280515,16943 -111225,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1,0,0.13086069,19474 -111243,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O,0,0.07160952,22870 -111248,O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.10201187,21407 -111254,CC1CCc2sc(C(=O)OCC(N)=O)cc2C1,0,0.1416445,18636 -111255,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Cl)c1C,0,0.29672828,9000 -111303,O=C(O)c1ccccc1OCc1ccccc1Br,0,0.16071627,17110 -111311,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.18561105,15318 -111313,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.1322411,19358 -111319,COc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1OC,0,0.07199029,22855 -111342,NS(=O)(=O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.23452719,12093 -111344,S=c1ccc2ccccc2[nH]1,0,0.26976305,10248 -111360,CCOC(=O)c1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.5032993,3506 -111369,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1211841,20123 -111375,COc1cc(C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC,0,0.5323627,3029 -111376,CCC(CC)NC(=O)CCCSc1nc2ccccc2[nH]1,0,0.21481614,13331 -111408,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,0,0.49040288,3756 -111416,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(N)(=O)=O,0,0.11967936,20227 -111444,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.044536125,23456 -111446,CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,0,0.1809404,15676 -111462,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.15948097,17203 -111471,COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.32171658,8031 -111526,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20410727,13982 -111539,O=C(O)c1ccc(Cl)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.0883741,22171 -111545,COc1ccccc1N1CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.1338672,19237 -111546,CCCN(CCC)CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1,0,0.3201817,8100 -111560,CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)s1,0,0.6057756,2068 -111571,COc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.45137697,4479 -111574,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl,0,0.19961192,14303 -111575,Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.3105756,8465 -111583,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.11551264,20514 -111585,CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.1734553,16192 -111608,COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1,0,0.17669727,15962 -111639,Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.25021932,11243 -111643,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.10735556,21055 -111644,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.17055276,16409 -111660,CCN(CC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.14004505,18761 -111676,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc2n(C)c1=O,0,0.119278625,20251 -111678,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.15685475,17425 -111686,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.17070352,16402 -111701,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2,0,0.116787426,20431 -111717,CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.109385744,20913 -111742,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1OC,0,0.13191152,19376 -111765,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1,0,0.09662152,21735 -111794,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21,0,0.59775305,2155 -111821,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccc4OC)c3C2=O)CC1,0,0.13722466,18990 -111829,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.117741086,20371 -111876,COCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1474604,18146 -111877,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OCC)c(OCC)c3)ccc21,0,0.21063289,13563 -111898,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.21262902,13433 -111918,CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.2719926,10115 -111925,CCOC(=O)N1CCN(c2c(NCCc3ccc(OCC)c(OCC)c3)c(=O)c2=O)CC1,0,0.25307247,11073 -111926,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.20458215,13950 -111950,CCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21,0,0.22668448,12602 -111967,CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.48440725,3870 -111983,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F,0,0.25744307,10855 -112007,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)CC1,0,0.11777775,20368 -112025,CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.20207086,14114 -112042,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.6018586,2109 -112068,CN(Cc1cc(=O)n2ccsc2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.29843166,8942 -112082,Cc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.17231348,16278 -112095,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21,0,0.14122012,18674 -112104,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2,0,0.22409923,12771 -112118,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.4486594,4539 -112146,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)o1,0,0.0918525,21988 -112189,CCN(CC)CCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.30055678,8844 -112195,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)ccc1F,0,0.17960832,15771 -112223,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1,0,0.13307412,19288 -112237,Cc1ccc(Cn2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1,0,0.2515743,11162 -112238,Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C,0,0.15183994,17835 -112246,CCNC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1,0,0.09932901,21568 -112247,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.097188815,21702 -112250,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1,0,0.10676307,21082 -112255,COc1ccccc1Nc1nc(C)c(C(=O)Nc2ccccc2)s1,0,0.7172607,1016 -112259,CC(=O)N1CCC[C@H]1C(=O)O,0,0.13540736,19141 -112306,CC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1,0,0.12867683,19609 -112313,Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl,0,0.7583716,707 -112327,CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.15606286,17498 -112331,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O,0,0.17373888,16169 -112404,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.15265062,17775 -112406,CCCNS(=O)(=O)/C=C/c1ccccc1,0,0.4838365,3881 -112411,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC1CCS(=O)(=O)C1,0,0.049906414,23398 -112421,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2CC,0,0.13604043,19085 -112427,CN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1,0,0.59335405,2221 -112436,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1317291,19395 -112463,CCOCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11815886,20343 -112468,CC(=O)c1ccc(OCCCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,0,0.14549686,18306 -112470,CCNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-],0,0.2951569,9064 -112472,Cc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,1,0.8580389,211 -112500,COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O,0,0.12811138,19654 -112501,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1nccs1,0,0.3892759,5944 -112510,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)cc1,0,0.1738537,16162 -112526,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32613993,7866 -112536,CSc1ccccc1NC(=O)Cn1ccsc1=N,0,0.14417242,18418 -112574,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.15076512,17922 -112614,COc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1,0,0.22622468,12632 -112617,Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.15558861,17531 -112619,O=C(COc1nncc2ccccc12)NCC(F)(F)F,0,0.12039406,20175 -112620,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c([N+](=O)[O-])n1,0,0.19454606,14656 -112636,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N(C)C)cc1OC,0,0.07599319,22714 -112646,CCN(CC)CCC(=O)NN,0,0.127292,19730 -112649,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CO)cc1,0,0.18862498,15088 -112665,O=C1NC2(CCCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.11235474,20728 -112678,O=C(CN1CCOCC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.1611531,17079 -112720,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.3512298,7085 -112743,CCC(c1nnc(SCC(=O)NCC2CCCO2)n1Cc1ccccc1)N(C)C,0,0.12419819,19919 -112753,Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1,0,0.26098707,10665 -112859,Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12,0,0.18733083,15183 -112876,O=C(CSc1nncc2ccccc12)N1CCCCC1,0,0.15640904,17469 -112878,O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc21,0,0.15583864,17518 -112935,COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1,0,0.15360616,17694 -112945,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.11944852,20242 -112952,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1,0,0.11596211,20486 -112984,O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCC1CCCO1,0,0.07867512,22636 -113017,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3c(C)noc3C)cc2)cc1,0,0.36798197,6530 -113030,C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.12178272,20080 -113075,CCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1cc(C)ccc1C,0,0.20429875,13963 -113077,N#Cc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.08502241,22319 -113078,Cc1ccc2nc(SCC(=O)Nc3ncccn3)[nH]c2c1,0,0.23664004,11981 -113082,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nccs1,0,0.088733844,22146 -113094,N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N,0,0.47355118,4051 -113156,COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.27182972,10129 -113169,CCC(C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)C1CCS(=O)(=O)C1,0,0.07128561,22888 -113181,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3O)CC2)cc1)N1CCOCC1,0,0.21035556,13583 -113183,CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1,0,0.6387442,1687 -113225,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1,0,0.15006018,17972 -113240,N#CCC(=O)N1CCN(C=O)CC1,0,0.20029956,14252 -113244,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1,0,0.29757822,8969 -113260,CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1,1,0.4650324,4207 -113300,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1,0,0.21845788,13098 -113326,CCC(C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.11053813,20850 -113339,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(C(=O)c3ccc(C(F)(F)F)cc3)o2)c1,0,0.36667547,6575 -113340,Cc1ccsc1/C=N/NC(=O)C(N)=O,0,0.20684698,13804 -113344,N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCCN1CCOCC1,0,0.72470397,948 -113349,NC(=O)C(=O)N/N=C/c1c[nH]c2ccc(Br)cc12,0,0.3670468,6561 -113366,COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O,0,0.5419287,2891 -113406,CCCn1c(N)c(C(c2ccc(C(=O)OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.1919279,14873 -113409,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.28898507,9310 -113412,Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.25692245,10880 -113433,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3CCCc4ccccc43)CC2)cc1,0,0.14507563,18335 -113439,C=CCNC(=S)Nc1ccc(C(N)=O)cc1,0,0.1774398,15906 -113441,COc1ccccc1NC(=S)N(c1ccccc1)C(C)C,0,0.31855023,8156 -113454,COCCn1cnnc1SCC(=O)Nc1sccc1C(N)=O,0,0.110417865,20857 -113509,c1ccc(-c2nc(CSc3nnnn3-c3ccccc3)cs2)cc1,0,0.5555026,2704 -113517,O=c1[nH]c2ccccc2c(O)c1O,0,0.39788455,5720 -113534,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.09082965,22035 -113536,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1,0,0.17629676,15987 -113546,NC(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.07687002,22690 -113557,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1,0,0.850418,236 -113562,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1OC,0,0.14636281,18237 -113571,COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)cc1,0,0.66051316,1470 -113584,CCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,1,0.83909935,276 -113587,COCCOC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12,0,0.44787484,4565 -113601,Cc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1,0,0.58329564,2345 -113618,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c1,0,0.29064438,9221 -113622,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1,0,0.3382319,7489 -113625,Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1,0,0.4264717,5011 -113642,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1,0,0.41235423,5328 -113660,N#C/C(C(=O)N1CCOCC1)=C1/SC(Cc2ccccc2)C(=O)N1c1ccccc1,0,0.30140066,8811 -113666,CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC(C)C)N1,0,0.5135268,3335 -113669,CCc1nnc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)s1,0,0.69899917,1159 -113682,COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)cc2)c(C#N)c1-c1ccco1,0,0.69533736,1182 -113686,Cc1ccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.35957745,6802 -113695,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1,0,0.09099904,22021 -113707,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1,0,0.3169206,8222 -113712,O=S(=O)(c1ccc2ccccc2c1)N(CC(O)CN1CCOCC1)c1ccccc1,0,0.44401896,4642 -113728,COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1,0,0.32800865,7811 -113742,O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2cccc3cccnc23)cc1,0,0.89074016,105 -113753,CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1,0,0.09384582,21871 -113754,CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC,0,0.23529196,12052 -113767,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O,0,0.21582872,13290 -113777,CC(=O)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.31750697,8191 -113786,CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F,0,0.30603155,8630 -113787,Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.27956223,9745 -113790,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2F)n(C)c1=O,0,0.17144646,16350 -113797,CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.17472197,16082 -113804,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.16014196,17157 -113823,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.39911285,5687 -113828,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0,0.24037206,11783 -113855,Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.56923836,2522 -113860,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1,0,0.37240258,6406 -113861,COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1,0,0.118549496,20315 -113892,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnccn2)cc1,0,0.08870066,22148 -113911,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.31111065,8445 -113923,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1,0,0.24949984,11290 -113943,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.12985496,19532 -113956,N#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.50509596,3475 -113957,CC(C)NC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.37748978,6261 -113979,CCOc1ccc(/C=N/OCC(=O)NCc2ccco2)cc1,0,0.31691647,8223 -113993,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.15748915,17375 -114015,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1,0,0.17114098,16371 -114027,CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2s1,0,0.18679035,15217 -114034,CCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1OCC,0,0.31264654,8390 -114039,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.30397272,8710 -114049,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1,0,0.13577367,19104 -114109,COc1c(OC)c(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC,0,0.6675321,1410 -114119,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1,0,0.44907588,4530 -114121,O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12,0,0.7048345,1101 -114127,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,0,0.5643639,2579 -114159,C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1,0,0.25247067,11107 -114162,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.2885421,9323 -114172,C#CCNC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.32350758,7959 -114186,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.69836915,1163 -114187,CC(C)(C)[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.74225473,819 -114197,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.3647191,6629 -114207,NC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.39092544,5899 -114220,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.26322892,10557 -114225,C[C@@H]1C=C(C(=O)NCc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.5076989,3430 -114232,NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4687015,4147 -114234,C#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.7992945,461 -114235,NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.43796504,4761 -114246,CN1CCN(C(=O)C2=C[C@H](c3ccccc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.4514202,4476 -114261,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.29403606,9106 -114265,O=C(NC1CC1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.56317973,2589 -114278,C#CCNC(=O)C1=C[C@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.35631445,6914 -114286,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C)[C@@H]1CCCO,0,0.39593118,5768 -114292,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.57116205,2501 -114296,C#CCNC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.37907252,6218 -114300,O=C(NCc1ccccc1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.2570756,10872 -114304,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.23096535,12326 -114315,C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.4783619,3963 -114343,CCCCN1C(=S)NC[C@@H]1Cc1ccccc1,0,0.19451289,14659 -114349,CCCC[C@@H]1CNC(=S)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.40653685,5472 -114353,CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O,0,0.25844264,10804 -114354,CC(C)CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O,0,0.24823023,11353 -114357,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1,0,0.45056826,4497 -114363,CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.21707684,13185 -114390,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3cccc(F)c3)cc2N1,0,0.11886727,20277 -114408,CCOc1ccc(Nc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1,0,0.45221996,4458 -114421,CCN(CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)NC1CCS(=O)(=O)C1,0,0.10039612,21506 -114466,Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1,0,0.48079428,3931 -114477,N#CCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.321522,8042 -114478,O=C(Nc1ccccc1Cl)Nc1ccccc1Cl,0,0.4527286,4443 -114497,CC(=O)Nc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1,0,0.29930937,8899 -114501,O=C(CC1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1,0,0.2687741,10302 -114522,Nc1ccc(S(=O)(=O)[O-])c[nH+]1,0,0.25390103,11029 -114547,Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1,0,0.8870922,119 -114556,COCCCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23844802,11881 -114588,O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.10818695,20999 -114592,CC(=O)Nc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1,0,0.8613908,197 -114626,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21,0,0.48423243,3873 -114630,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C,0,0.79681706,472 -114639,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)cc3)ccc12,0,0.19568111,14568 -114641,S=c1nc(-c2ccc(Br)cc2)[nH]c2ccccc12,0,0.61543566,1948 -114645,N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.1311333,19445 -114686,O=Cc1c(SCCO)nc2ccccn2c1=O,0,0.36132568,6747 -114691,Cc1cc(NC(=O)CC#N)n(-c2nc3ccccc3[nH]2)n1,0,0.5562311,2692 -114692,N#Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.28180867,9633 -114694,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.36015123,6784 -114697,N#Cc1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.19859713,14367 -114704,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,0,0.57745177,2427 -114710,C=C/C(C)=C/CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C,0,0.540166,2915 -114716,COc1cc(OC)cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1,0,0.76620305,649 -114720,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCCO)cc1,0,0.6338916,1737 -114721,O=C(O)CCC1OC(=O)C(O)=C1c1ccccc1,0,0.15092377,17911 -114734,CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.25649723,10906 -114735,Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.10435496,21249 -114741,O=C1NC2(CCCCCCC2)C(=O)N1Cc1ccc(F)cc1,0,0.20722109,13781 -114751,O=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.19532633,14599 -114757,O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1,0,0.14652304,18222 -114794,Nc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.09490368,21814 -114814,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,0,0.07385243,22786 -114838,C=C1C(C(=O)Nc2ccccc2)C1C(=O)Nc1ccccc1,0,0.32139328,8045 -114848,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CC(=O)CCc2ccc(O)cc2)O1,0,0.15329546,17719 -114849,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O,0,0.5791402,2402 -114855,COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC,0,0.56453836,2577 -114857,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0,0.36996675,6478 -114882,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1,0,0.2600641,10706 -114885,NC(=O)Cn1ccs/c1=N\S(=O)(=O)c1ccc(N)cc1,0,0.19327931,14760 -114891,COc1ccc(Cl)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.30648535,8615 -114895,COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=S)NCC2CCCO2)c1,0,0.17464574,16092 -114920,COC(=O)CNC(=O)COC(=O)/C=C/c1cccs1,0,0.32157832,8038 -114931,O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccccc1C(=O)O,0,0.23751812,11943 -114946,CCOC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc(C)c1C,0,0.327713,7819 -114960,CCn1c(CSc2ncn[nH]2)nc2cc(C(=O)O)ccc21,0,0.13994497,18769 -114996,CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC)c(C)c2c1,0,0.29510015,9068 -115005,O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.2532142,11064 -115023,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)OCO2,0,0.2080193,13727 -115035,O=C1NC(c2cc(Cl)cc([N+](=O)[O-])c2O)Nc2ccccc21,0,0.8066672,426 -115051,COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.28744462,9379 -115062,O=P(Nc1nc2ccccc2s1)(c1ccccc1)c1ccccc1,0,0.7407743,829 -115071,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccccc1,0,0.14072719,18711 -115078,O=C(O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.7490475,773 -115129,CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1,0,0.20272838,14077 -115181,Clc1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.77270246,602 -115190,Cc1n[nH]c(=S)n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O,0,0.27219474,10108 -115206,Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccs2)c1,1,0.5592841,2642 -115216,O=C(Nc1nc(-c2ccccc2)cs1)c1ccco1,0,0.39355686,5831 -115256,CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OCC)c3)C2=O)cc1,1,0.71786815,1014 -115259,COC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2,1,0.3788226,6226 -115270,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccccc1OC,0,0.50845134,3416 -115274,COc1ccc(CC(=O)NNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC,0,0.3755045,6325 -115283,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21,0,0.15489164,17589 -115288,Oc1[nH]c2ccccc2c1N=Nc1ccccc1,0,0.54817814,2792 -115307,COC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.584115,2333 -115309,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)c(C)c3)cc2c1,0,0.43894684,4741 -115312,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O,0,0.85785383,214 -115315,CCCCC(O)(CCCC)C(=O)NN(C(=O)c1cccnc1Cl)c1ccccc1,0,0.30504048,8668 -115320,CC(C)CCn1c2ccccc2c2cc(CC(N)=O)ccc21,0,0.42992344,4938 -115323,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)cc1OC,0,0.5404261,2910 -115363,COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccncc3)cnc12,0,0.36158136,6737 -115382,COc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(OC)c1,0,0.27301836,10071 -115390,Cn1c(S(=O)(=O)O)nc2ccccc21,0,0.22264601,12857 -115401,O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(O)cc1,0,0.7510518,755 -115419,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1,0,0.05795636,23257 -115441,CC1(C)C(=O)OC(c2ccccc2)C(C)(C)C1=O,0,0.21653546,13232 -115453,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,0,0.283265,9560 -115490,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)(C)C)cc2c1,0,0.3956969,5776 -115498,COc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC,0,0.36686587,6568 -115507,CCOc1ccc2c(c1)nc(C)n2C,0,0.2544779,10996 -115576,Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.36468643,6633 -115577,N#Cc1cc2c(nc1SCC(=O)O)CCCCC2,0,0.39361313,5828 -115580,COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O,0,0.5013166,3545 -115582,COc1cc(C)ccc1Oc1nc(-c2ccccc2O)nc2ccccc12,0,0.8132039,398 -115584,Cc1ccc(N=Nc2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1,0,0.79412776,485 -115592,COc1cccc(Oc2c(C)oc3c(CN4CCCC4)c(O)ccc3c2=O)c1,0,0.63072395,1770 -115643,CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.25974274,10726 -115646,C=CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.6741489,1350 -115666,O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.18701178,15202 -115669,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.7362243,864 -115683,CCOC(=O)c1c(N=CN(C)C)c2cc([N+](=O)[O-])cnc2n1C,0,0.44985923,4512 -115684,CC(=O)C1=C(NC(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@H]1C2(C)C,0,0.28837207,9328 -115694,CN(C)N=Nc1ccc2nc[nH]c2c1,0,0.1770205,15937 -115698,COc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O,0,0.29859644,8929 -115722,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1,0,0.37187797,6425 -115735,Cc1cccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)c1,1,0.88942957,112 -115738,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccco1,0,0.11788861,20359 -115744,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)n[nH]1,0,0.09449224,21838 -115746,COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,1,0.4660692,4186 -115754,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.443435,4652 -115783,NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.26781037,10342 -115796,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1O,0,0.7019516,1131 -115799,CC1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1,0,0.72034043,992 -115808,Cc1cccc(-n2c(O)c(C=Nc3cccc(O)c3)c3ccccc3c2=O)n1,0,0.79153717,497 -115809,CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.15800835,17322 -115831,S=c1nc(-c2ccccc2)[nH]c2ccc(Br)cc12,0,0.63741887,1698 -115863,CN(C)CC(O)CN(c1ccccc1)c1ccccc1,0,0.39463517,5809 -115866,O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1SC(F)F,0,0.19888622,14349 -115877,CCOCCCn1cnc2c[n+](CC(=O)c3ccccc3)cc(Br)c21,0,0.3201888,8099 -115883,N#C/C(=C\N1CCOCC1)C(N)=O,0,0.31544307,8284 -115910,Cc1cc(C)c(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)c1,0,0.1579244,17331 -115931,CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.23099217,12325 -115943,COC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1,0,0.18954387,15027 -115947,COc1ccccc1N1CN(CCc2ccccc2)CNC1=S,0,0.32293123,7978 -115975,CCCCN(C(C)=O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.13736597,18979 -116008,CCOC(=O)c1ccccc1OCc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC,0,0.6776496,1313 -116027,CC(=O)N1c2ccccc2C(C)=CC1(C)C,0,0.28737172,9384 -116047,CC(=O)c1ccc2c(c1)OCCOCCOCCO2,0,0.21603909,13272 -116048,C1=C(c2ccccc2)CCNC1,0,0.2794363,9755 -116053,CC/C(=N\NC(=O)Nc1nonc1N)c1ccc(OC)c(OC)c1,0,0.2396915,11817 -116078,CCOP(=O)(Cc1ccc(C(C)(C)CC(C)=O)o1)OCC,0,0.1647257,16809 -116095,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.12169094,20093 -116109,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.09707447,21709 -116126,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.2735043,10036 -116132,COC(=O)CCC(=O)N1CN2CN(C(=O)CCC(=O)OC)CC([N+](=O)[O-])(C2)C1,0,0.10815683,21002 -116148,Cc1ccc(CNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,1,0.66488874,1435 -116150,CC(C)CCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.23260105,12206 -116179,COc1ccc(C2c3sc(=O)[nH]c3SCC2C(N)=O)cc1,0,0.26550108,10449 -116184,C/C(=N/NC(=O)c1ccccn1)c1ccc(O)cc1,0,0.40755695,5445 -116215,CCOC(=O)C(NC(C)=O)(NC(C)C)C(F)(F)F,0,0.22795834,12517 -116216,COc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1O,0,0.6318337,1757 -116223,CN(C)Cc1cccc([N+](=O)[O-])c1O,0,0.20183574,14134 -116233,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1,0,0.24695021,11414 -116258,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.36675447,6572 -116260,Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1,0,0.23222819,12243 -116267,CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2O)cc1,0,0.3434353,7308 -116280,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.11266739,20709 -116305,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.11001916,20885 -116306,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.36757866,6542 -116316,CC(=O)CCc1oc2ccc(C)cc2c1-c1ccccc1,0,0.62415665,1839 -116342,Cc1ccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)o1,0,0.31453303,8319 -116354,CCN(CC)c1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)o1,1,0.5676306,2541 -116377,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1,0,0.103669755,21301 -116378,Cc1ccccc1C(=O)Nc1ccc(-c2nnc(SC(C)C(=O)O)n2C)cc1,0,0.19163583,14885 -116410,CC(C)Cc1ccc(C(C)C(=N)N)cc1,0,0.166415,16704 -116417,O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1,0,0.50878996,3409 -116419,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.15710731,17408 -116429,C#CCOc1ccccc1C(N)=O,0,0.22567593,12661 -116443,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(OC)cc1,0,0.33388567,7632 -116447,Clc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1,0,0.7456602,799 -116449,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.77190757,608 -116472,CCOC(=O)C(=CNc1cc(Cl)c(-c2ccco2)c(Cl)c1)C(=O)OCC,1,0.6983462,1164 -116513,O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccs1,0,0.26983637,10244 -116561,COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)c1,0,0.4631427,4237 -116587,Cc1nnc(C)c2c(C)n(N)c(C)c12,0,0.30467367,8684 -116607,Cc1ccc2c(c1)C(=O)CC1(CCCC1)O2,0,0.12516063,19858 -116611,CC#CC[N+](C)(C)CC(=O)c1ccccc1,0,0.30510417,8661 -116633,Cc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)cc1,0,0.7010197,1138 -116674,COC1=C/C(=C/c2c(N)n3c(-c4ccccc4)csc3nc2=O)C=CC1=O,1,0.910333,62 -116678,CCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.4951603,3669 -116681,Clc1ccc(OCc2nnc3n2CCCCC3)c(Cl)c1,0,0.32679427,7844 -116685,C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C)o1,0,0.26906276,10286 -116695,CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1,0,0.7465723,791 -116722,COC(=O)CSc1nc(NC#N)nc(NC(C)(C)C)n1,0,0.20055681,14231 -116758,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1O,0,0.6285833,1788 -116762,CC/C(=N\NC(=O)c1ccccc1O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.41728306,5213 -116772,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.21121976,13525 -116782,COC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-],0,0.4192814,5164 -116785,CCN(CC)C(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.18768746,15142 -116789,CCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.17489752,16070 -116811,COc1c(O)cnn(-c2ccccc2)c1=O,0,0.2536318,11045 -116812,COc1cc(OC)c(OC)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.46669254,4175 -116822,CC(C)NCC(O)COCCOc1ccc(Cl)cc1,0,0.41443184,5284 -116830,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1,0,0.48750967,3808 -116880,COc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)cc1OC,0,0.12801956,19663 -116892,O=C(O)CCCNC(=O)Cc1ccccc1,0,0.06175344,23165 -116895,CCCCCn1c(=O)c(C(=O)OCC)c(Cl)c2ccccc21,0,0.35698417,6893 -116954,CCOC(=O)Cc1nnc(Nc2ccc(C(=O)NC)cc2)c2ccccc12,0,0.3173783,8200 -116957,C/C(CC1CC(C)(C)OC1=O)=N\NC(N)=S,0,0.2043611,13961 -116987,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.24316937,11630 -117002,Cc1ccc(NC(=O)C23CCC(C)(C(=O)[C@H]2Br)C3(C)C)cc1,0,0.19658412,14496 -117019,N#Cc1cc(N2CCOCC2)nc2ccccc12,0,0.3635309,6681 -117026,O=C(O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.20822315,13716 -117035,CN(C)C(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.20649482,13824 -117037,Cn1cccc1/C=N/NC(=O)CNc1cccc2ccccc12,0,0.37320045,6384 -117058,CN(C)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.34510857,7253 -117061,C=CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCC=C,0,0.25228897,11124 -117075,CN1OCC2Cn3c(nc4ccccc43)C21,0,0.246801,11427 -117082,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(=O)[nH]1,0,0.20904082,13673 -117089,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.3373394,7513 -117102,CCc1nnc(NC(=O)c2n[nH]c(=O)c3ccccc23)s1,0,0.26331896,10555 -117111,O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NC1CCS(=O)(=O)C1,0,0.17731106,15916 -117121,Cn1c(O)c(C=NCCCCCCCCCCC(=O)O)c(=O)n(C)c1=O,0,0.07806322,22658 -117140,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,0,0.22677614,12595 -117148,CCCn1c2c(c(=N)c3c1CCC3)CCC2,0,0.4131326,5316 -117163,Cc1ccc(SCc2cn3c(C)cc(C)nc3n2)cc1,0,0.18785124,15126 -117185,CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.09127757,22009 -117194,Cc1ccccc1S(=O)(=O)N(CC(O)CN1C(=O)NC(C)(C)C1=O)c1ccccc1,0,0.16686316,16674 -117204,Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O,1,0.5371227,2953 -117212,COc1ccc(C2c3ccc(O)cc3Oc3ncn(Cc4ccco4)c(=N)c32)cc1OC,0,0.72514445,943 -117227,O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O,0,0.24038875,11782 -117229,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NN)s2)cc1,0,0.4262946,5015 -117239,O=C1CCCC(=O)C1C1c2ccccc2CCN1C(=O)CCl,0,0.83039665,310 -117241,COC(=O)C1C(O)=C(C=Nc2cccc3ccccc23)C(=O)CC1(C)C,0,0.43498385,4829 -117256,O=C(O)C1(P(=O)(c2ccccc2)c2ccccc2)CCCC1,0,0.27576166,9921 -117274,O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-],0,0.55841905,2657 -117275,COc1ccc(/C=C2/S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)cc1OC,0,0.5841054,2334 -117280,COc1ccc(/C=C/C(=O)NCC(=O)n2nc(C)cc2C)cc1,0,0.092417255,21953 -117300,CC(C)CCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccco1,0,0.099416986,21566 -117351,Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.53462565,2985 -117364,CC(=O)c1cc2ccc(O)cc2oc1=O,1,0.38967454,5937 -117379,Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2N)c(=O)n(C)c1=O,0,0.12591854,19816 -117389,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1F,0,0.49219897,3722 -117400,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1,0,0.3588501,6826 -117428,CC(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.22507176,12696 -117432,O=C(O)CC/C(=N/NC(=O)CNC(=O)Cc1ccc(Cl)cc1)c1ccccc1,0,0.14069806,18715 -117438,CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.13957357,18800 -117450,Cc1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NC2CCCC2)n1,0,0.40126437,5611 -117501,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Cl,0,0.15611483,17495 -117503,CCOC(=O)CNC(=O)Cc1ccc(OC)cc1,0,0.1526638,17774 -117510,Cc1cc(N2CCCCC2C)nc(-c2ccccc2O)n1,0,0.45694822,4356 -117512,COc1cc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc(OC)c1O,0,0.8481657,244 -117516,CCC1(CC)C(=O)N(C)C(=O)NC1=NC,0,0.16846703,16561 -117524,CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)c(C)cc1c32,1,0.7876831,513 -117537,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.42879564,4961 -117544,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1,0,0.14593334,18265 -117553,O=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O,0,0.11262736,20713 -117579,CC1(C)Cc2c(sc3nc4n(-c5ccccc5)cnn4c(=O)c23)CO1,0,0.5017292,3536 -117617,C/C(=N\NC(=O)Cc1c(C)[nH][nH]c1=O)c1cccc(Br)c1,0,0.22410724,12770 -117618,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)ccc2Cl)c(C)c1,0,0.36155158,6741 -117619,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.58228344,2355 -117620,Cc1ccc(C)c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1,0,0.55579203,2702 -117644,COc1ccc(NC(=O)Nc2nc(C)cc(C)n2)c(OC)c1,0,0.2182863,13113 -117653,CN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCS(=O)(=O)C1,0,0.06062245,23192 -117707,O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12,0,0.29259095,9157 -117745,Cc1nc(CC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cs1,0,0.09394205,21866 -117753,COc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc(OC)c1,0,0.30866978,8531 -117754,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CNC(C)=O)c2)cc1,0,0.088076346,22190 -117820,Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1,0,0.64686453,1603 -117836,CCn1nc(C)c(/C=N/NC(=O)Cn2cncn2)c1C,0,0.1047158,21223 -117837,CC(=C/c1ccccc1)/C=N/N1CCN(Cc2ccc(C)cc2)CC1,0,0.5998971,2131 -117838,Cc1ccc(/C=N/NC(=O)c2ccco2)cc1,0,0.35118508,7086 -117840,Cc1ccc(/C=N/NC(=O)c2ccncc2)s1,0,0.26357067,10543 -117855,O=C(Cn1cncn1)N/N=C/c1ccccc1Cl,0,0.21841234,13101 -117856,CCN(CC)Cc1ccc(OC)c(Cl)c1,0,0.28544614,9471 -117861,Cc1nn(C)cc1/C=N/NC(=O)Cn1cncn1,0,0.15776952,17348 -117867,CCOCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.9481728,21 -117904,CCCn1ncc(/C=N/O)c1C,0,0.31318042,8373 -117934,c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1,0,0.5232671,3174 -117945,COc1ccccc1-c1cn[nH]c1-c1ccc(OCc2ccccc2F)cc1O,1,0.87457556,150 -117948,CC(C)OCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.27035886,10211 -117950,CC(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.3020192,8786 -117951,O=C(Cc1cccs1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.33498433,7604 -117970,CC(C)Oc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1,0,0.30014306,8862 -117983,COc1ccccc1OCCn1cc(/C=N/NC(=O)c2ccncc2)c2ccccc21,0,0.64366657,1638 -118011,COC(=O)C(NC(C)=O)(Nc1cc(C)ccn1)C(F)(F)F,0,0.15343477,17709 -118041,COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O,0,0.6275273,1800 -118044,Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1,0,0.68666846,1236 -118059,CC(=O)NCCCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.11922016,20254 -118074,O=C(N/N=C/c1cccs1)c1cccnc1,0,0.23962933,11821 -118075,Cn1c2ccccc2c2nnc(NN)nc21,0,0.4334345,4863 -118111,O=S(=O)(NCC1CCCO1)c1ccc(Cl)nc1,0,0.19421811,14685 -118126,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCC3)n1,0,0.681972,1272 -118145,COc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccccc3)C2)c1,0,0.8750602,149 -118161,COc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCC3)cc1,0,0.63217694,1751 -118182,CC[N+](C)(CC)CC(=O)OCC1C(C)C=C(C)CC1C,0,0.3143085,8329 -118184,COc1ccc(OC)c(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.59459317,2207 -118196,COc1ccc(/C=N/NC(=O)c2nonc2N)cc1OC,0,0.37165213,6431 -118212,Cc1cc(Nc2ccccc2F)nc(-c2ccccc2O)n1,0,0.6437066,1637 -118215,CC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1,0,0.2874429,9380 -118221,CCN(CC)c1ccc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.48710757,3821 -118248,COC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.08963856,22097 -118253,COc1cc(SC)ccc1C(=O)NCCN1CCOCC1,0,0.108658135,20958 -118256,COc1ccc(OCC(=O)NCCCn2ccnc2)cc1,0,0.15801132,17321 -118278,Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.1277871,19690 -118282,CN(C)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.5417726,2894 -118295,COc1ccc(Cl)cc1CN1CCOCC1,0,0.28747424,9377 -118317,CCc1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.3227087,7991 -118322,O=C(N/N=C/c1ccc(Br)s1)c1cccs1,0,0.40527126,5499 -118324,CC1(C)OC(=O)C(=NNc2ccccc2C(=O)O)C(=O)O1,0,0.10898771,20946 -118328,CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.115076356,20545 -118331,CC(C)Sc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.26223475,10604 -118332,CC(C)(O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.39523014,5792 -118345,CCN(CC)c1ccc(/C=N\NC(=O)c2cccc3cc[nH]c23)cc1,1,0.7795888,559 -118353,CC1CN(C2=NC(=O)/C(=C/c3ccncc3)S2)CC(C)O1,0,0.32287753,7979 -118374,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.082883134,22435 -118381,Cc1ccccc1-c1noc(CCC(=O)NCc2ccco2)n1,0,0.20320864,14043 -118388,CC(=O)Nc1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.31222254,8406 -118389,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccccc3)nc12,0,0.63113314,1763 -118401,CCOC(=O)c1ccc(N=C(c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.37369832,6369 -118403,CCCC1=C(C(=O)OCC)C(c2cccs2)n2ncnc2N1,0,0.24182446,11706 -118414,C/C(=N\NC(=O)c1ccncc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.210596,13565 -118467,Brc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.47568718,4023 -118475,COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC,0,0.107222095,21062 -118479,Cc1nccn1CC(=O)N/N=C/c1cccs1,0,0.15951107,17200 -118493,CC(C)c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1,0,0.62612796,1819 -118503,COCCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2,0,0.22358951,12800 -118504,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1,0,0.37205076,6420 -118506,CCOP(=O)(OCC)C(Nc1ccccc1)c1cccnc1,0,0.20003375,14278 -118513,Cc1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.6243542,1836 -118516,Cc1nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br,0,0.51445156,3317 -118554,CCCc1nnc(NC(=O)CCC(=O)NCc2ccc(OC)cc2)s1,0,0.079491355,22605 -118577,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2N(C)C1=O,0,0.4165344,5232 -118593,CN(C)NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.17877084,15819 -118599,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCC3CCCO3)c2c1,0,0.61687684,1924 -118641,COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1F,0,0.3615648,6739 -118646,CCOC(=O)c1ccc(NC(=O)C(C)(CCl)SC)cc1,0,0.6779576,1309 -118650,Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1,0,0.31055322,8466 -118662,CCN(CC)C(=O)c1cccc2nc3ccccc3nc12,0,0.28038347,9710 -118668,CCCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2,0,0.35895982,6820 -118676,COc1ccc2c(c1)c1ncn(Cc3ccccn3)c(=O)c1n2C,0,0.3349886,7602 -118688,CCOP(=O)(OCC)C(O)c1ccc(OC)cc1,0,0.24661312,11440 -118717,CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3,1,0.8154705,381 -118721,CCCCn1c(O)c(C(C)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.1843983,15420 -118754,CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccccc2F)n[nH]1,0,0.24638717,11464 -118800,Cc1sc2c(c1C)C(=O)NC(c1ccccc1F)N2,0,0.6414339,1659 -118808,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1F,0,0.12106545,20128 -118809,O=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1,0,0.37884066,6225 -118813,Cn1cccc1-c1nc2ccccc2[nH]1,0,0.20353146,14020 -118816,O=C(/C=C/c1ccco1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.33711642,7523 -118825,Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)n1,0,0.12868401,19608 -118831,COc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1,0,0.37216187,6414 -118837,COc1ccc(-n2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1,0,0.6474328,1597 -118850,O=C(CN1CCOCC1)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.5834845,2344 -118868,CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.07891011,22631 -118870,COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)CC2,0,0.313157,8375 -118885,COc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1,0,0.31366226,8350 -118890,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1F,0,0.11068829,20843 -118904,O=c1[nH]c(O)c(C=NCCc2ccccc2)c(=O)[nH]1,0,0.22786967,12520 -118937,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.15272628,17766 -118939,COc1ccccc1OCC(=O)NNc1c2ccccc2nc2ccccc12,0,0.78497225,527 -118954,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCO)c(=N)c32)cc1OC,1,0.726395,932 -118959,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1N,0,0.2159756,13277 -118971,CCCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.6186927,1903 -118987,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C)c1,0,0.15159896,17856 -118997,CC(C)Cn1c2c(c(=O)[nH]c1=O)C(NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2,0,0.50320077,3511 -119000,Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1,1,0.8610651,200 -119008,CCN(CC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,0,0.14349261,18482 -119031,COc1ccc(NC(=O)COc2ccc3oc(=O)cc(C)c3c2)cc1,0,0.35182068,7066 -119043,Cc1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.20322761,14040 -119069,OC1(c2cccs2)CN(c2ccc(Br)cc2)C2=[N+]1CCCS2,0,0.46043882,4295 -119074,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1C,0,0.3807353,6181 -119075,O=C(/C=C/c1ccco1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.34204057,7342 -119081,CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.17186913,16320 -119082,CC(NCCC1(C(C)C)CCOC(C)(C)C1)c1cccs1,0,0.19155961,14892 -119096,CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21,0,0.5055971,3463 -119108,Cc1ccc(CC2C(=O)N(c3cc(Cl)ccn3)C(=O)C2C)cc1,0,0.3508821,7091 -119115,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.25675058,10890 -119149,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1,0,0.4265712,5010 -119152,O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(F)cc1,0,0.71146905,1048 -119166,CCCCn1c(O)c(C(C)=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.28244594,9598 -119203,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1,0,0.22919634,12451 -119228,Cc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1,0,0.19534893,14594 -119229,C/C(CC(C)C)=N\Oc1nc(C)cc(C)n1,0,0.18929003,15046 -119230,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1,0,0.8878624,115 -119234,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1C,0,0.956048,13 -119244,COc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2cc(C)ccn2)c(OC)c1,0,0.1463946,18235 -119261,COc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.26615688,10420 -119292,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.57328933,2478 -119305,CCCC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1,1,0.890664,106 -119373,COc1ccc(NC(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1OC,1,0.89166695,104 -119383,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CC(C)OC(C)C3)nc12,1,0.7263982,931 -119384,Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3C)S2)c(C)c1,0,0.85989815,204 -119393,CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)ccc1OC,0,0.34821215,7162 -119395,COc1cccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1,0,0.5539255,2714 -119410,COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1,0,0.17218035,16288 -119423,COc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1,0,0.2898774,9264 -119435,CC(C)n1c(O)c(C=NCc2ccccc2)c(=O)[nH]c1=S,0,0.3491879,7137 -119461,CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1,0,0.10053194,21496 -119488,Nc1nc(NCCOCCO)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.22967683,12418 -119497,Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,1,0.8331628,299 -119502,Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.57786465,2422 -119521,CCCn1nnc(NC(=O)/C=C/c2ccco2)n1,0,0.2465346,11449 -119526,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1ccc([N+](=O)[O-])cc1,0,0.15067972,17929 -119538,CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.33074832,7724 -119543,Cc1ccc(C)c(N2CN(CCC3=CCCCC3)CNC2=S)c1,0,0.4360605,4808 -119547,CCN1CNC(=S)N(c2ccccc2C)C1,0,0.24354555,11611 -119563,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCCO,0,0.13072743,19483 -119573,COc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1,0,0.4416346,4689 -119577,CCCCN(C)Cc1cc(=O)oc2cc3c(cc12)CCCC3,0,0.4659066,4190 -119578,CCn1c(NC(=O)C(C)C)c(-c2cccs2)c(=O)c2ccccc21,0,0.26120397,10651 -119585,CCCN(CCC)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.5646617,2575 -119607,Cn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.29849634,8936 -119612,COC(=O)[C@@H](NC(=O)NCCC1=CCCCC1)C(C)C,0,0.117032774,20415 -119627,CC(C)Oc1ccc(CCC(=O)NNC(=O)CCC(=O)O)cc1,0,0.137233,18987 -119630,C=CCOc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc1,0,0.7289081,914 -119639,Nc1nc(NCCCN2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.44100457,4697 -119643,COc1cc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc(OC)c1OC,0,0.33185947,7690 -119648,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O,0,0.67633015,1328 -119657,Cc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.6039867,2086 -119659,COc1cc2c3c(c1)c(N=NC(N)=S)c(O)n3C(C)(C)C=C2C,0,0.6012902,2115 -119670,C=CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.14402062,18431 -119697,S=C1NCN(C2CCCCC2)CN1CCc1ccccc1,0,0.26020458,10699 -119704,CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3,0,0.61204636,1989 -119711,Cn1c(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c(=O)n(C)c1=O,0,0.35945442,6807 -119714,CC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccco2)c2ccccc21)c1ccccc1,0,0.6169909,1921 -119741,Cn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.74583477,795 -119762,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.5399492,2917 -119764,CCC(C)[C@H](NC(=O)N1CCC(C)CC1)C(=O)OC,0,0.055630013,23315 -119773,COC(=O)[C@H](C)NC(=O)Nc1cccc(Br)c1,0,0.1288445,19593 -119777,COc1ccc(C2(CNC(=O)c3ccccc3)CCOCC2)cc1,0,0.19660519,14494 -119781,C/C(=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1cccc(O)c1,0,0.5020749,3532 -119796,CC(C)c1ccc(/C=C/C(=O)O)cc1,0,0.28362623,9540 -119819,COC(=O)C(CC(=O)O)NCc1ccco1,0,0.11035231,20862 -119834,CCOC(=O)Nc1cccc([As](=O)(O)O)c1,0,0.21621363,13258 -119852,CC(C)C(=O)c1ccc(O)c(O)c1,0,0.18440655,15418 -119877,Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12,0,0.6445845,1625 -119880,CCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C#N,0,0.3046718,8685 -119883,CC1=CC(=O)C(C(C)=Nc2ccccc2Cl)C(=O)O1,0,0.41321865,5312 -119894,Cc1nc2ccccc2nc1NS(=O)(=O)c1ccc(N)cc1,0,0.5229062,3181 -119907,Cc1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1,1,0.5749799,2451 -119908,CCCCNc1cc(Cl)nc(N)n1,0,0.19404557,14706 -119942,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,0,0.13401322,19221 -119963,C=CCC(CC)C(=O)NC(=O)N1CCCc2ccccc21,0,0.14287096,18526 -119969,Nc1cccc([As](=O)(O)c2ccccc2)c1,0,0.32728127,7834 -119988,Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N,0,0.84338033,259 -120003,Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1,0,0.740987,828 -120009,O=C(CS)Nc1ccc2ccccc2c1,0,0.21876298,13083 -120025,O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc12,0,0.90900654,72 -120065,CCC(C)NC(=O)c1cccc(C)c1,0,0.09773645,21678 -120074,CN(C)C(=O)OCC1COc2ccccc2O1,0,0.18108205,15666 -120090,CCN1CCN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC1,0,0.27089924,10187 -120118,O=C(O)CCc1cccnc1,0,0.1208222,20140 -120151,CC(=O)Nc1ccc(S(=O)(=O)N=S(C)C)cc1,0,0.15554366,17534 -120178,COc1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1,0,0.23913562,11843 -120187,COc1ccc(OC)c2c(C)c(C)[nH]c12,0,0.44938558,4523 -120191,Cc1cccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)c1,0,0.5633832,2587 -120194,OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2Cl)CC1,1,0.7934652,488 -120204,C[C@]12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2=O,0,0.14187954,18619 -120209,Cn1c(SCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18047786,15711 -120219,CCCCNC(=O)Nc1ccccc1CC,0,0.13093896,19462 -120226,CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.2865195,9416 -120237,C=C(C)C(=O)Nc1ccc(NC(C)C)cc1,0,0.26960036,10261 -120239,CN(C)S(=O)(=O)Nc1ccccn1,0,0.17001158,16449 -120255,CCSc1nc(O)cc(=O)[nH]1,0,0.20685138,13803 -120260,COc1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.28524107,9479 -120261,COc1cc([N+](=O)[O-])ccc1NC(=O)Oc1ccc(NC(C)=O)cc1,0,0.2705296,10204 -120270,O=C(O)c1nc2nc(Cl)c(Cl)nc2[nH]1,0,0.28823927,9337 -120274,N#CCc1cnc2ccccc2n1,0,0.36536312,6607 -120291,CCOC(=O)c1nnsc1-c1ccc(-c2snnc2C(=O)OCC)cc1,0,0.42251757,5083 -120310,CCCCc1c(C)[nH]c(=S)[nH]c1=O,0,0.15109545,17900 -120351,CCNC(=O)Oc1ccc[nH]c1=O,0,0.11087152,20826 -120358,Cc1cc2c(cc1[N+](=O)[O-])NC(CNC(C)C)CC2,0,0.34032175,7401 -120366,CCOc1cccc2cc(C(N)=O)c(=N)oc12,0,0.33791155,7497 -120368,CCCCNC(=O)Nc1ncn[nH]1,0,0.14259286,18558 -120383,CCOC(=O)/C=C/c1nc(C(=O)OCC)c(C)c(=O)[nH]1,0,0.3424436,7335 -120393,NC(=S)Nc1cccc(O)c1,0,0.17923206,15794 -120427,O=C(c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1,1,0.6961482,1177 -120429,Nc1nc(Cl)cc(Nc2ccccc2Cl)n1,0,0.48002204,3946 -120430,COc1cccc(/C=C2\CCc3ccccc3C2=O)c1,0,0.7380413,853 -120458,CCOC(=O)N1CN(C(=O)OCC)CN(C(=O)OCC)C1,0,0.11502468,20549 -120461,O=c1ccc(Cl)n[nH]1,0,0.14392886,18442 -120465,CC(=O)Nc1cccc(Oc2ncccc2[N+](=O)[O-])c1,0,0.23040785,12367 -120477,CCOP(=O)(OCC)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.5111573,3363 -120488,Cc1cc(Br)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(Br)c1,0,0.5771344,2433 -120503,OCc1nnn(-c2ccccc2)c1CO,0,0.17558561,16031 -120505,COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2CO)CN1CC3,0,0.52398336,3158 -120509,COc1ccccc1/C=C/C(=O)c1ccccc1,1,0.9021841,82 -120513,COc1cc(OC)c2c(=O)cc(-c3cccnc3)oc2c1,0,0.40741444,5451 -120517,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,1,0.37487942,6343 -120561,CCOCCc1c(O)nc(SC)[nH]c1=O,0,0.19475272,14636 -120583,S=c1[nH]ccn1-c1ccccc1Cl,0,0.23774067,11926 -120592,Cc1[nH]c2ccccc2c1CCCO,0,0.2823032,9606 -120604,O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1,0,0.49545664,3659 -120610,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccnc1,0,0.40972576,5397 -120614,Cc1cc2c(cc1C)NC1=C(N2)OC(c2cccc(O)c2)C1=O,0,0.775227,585 -120618,COc1cc(C(=O)OCCC(C)C)cc(OC)c1O,0,0.30879235,8522 -120639,CCCCCc1cccnc1,0,0.23650815,11989 -120646,C=CCN=C(NC#N)SC,0,0.15376958,17679 -120654,Nc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.34864405,7145 -120734,CC(C)CNC(=O)CCc1nc(-c2ccccc2)no1,0,0.13969228,18789 -120740,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1N1CCOCC1,0,0.62125415,1878 -120742,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccco3)C2C1=O,0,0.5324519,3026 -120762,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)no1,0,0.33742255,7510 -120769,CCOC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2,0,0.18633285,15260 -120788,CC(C)(C)C(=O)Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.6349245,1723 -120805,O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.26717734,10374 -120822,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.21821006,13123 -120827,CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14064494,18719 -120834,C=CC(=O)NC1CC2CCC1(C)C2(C)C,0,0.33431852,7623 -120855,CN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1,0,0.89634705,91 -120919,CCN(CC)c1ccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1,1,0.15335928,17716 -120922,O=C1ON=C(c2ccccc2)/C1=C\c1ccco1,0,0.5038695,3496 -120925,Cc1cccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)c1,0,0.5887997,2273 -120950,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(CC(C)C)C3C2=O)cc1,0,0.21719567,13180 -120952,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.29051593,9228 -120968,COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.2556314,10944 -120983,COC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.21643274,13240 -120989,CC(C)(O)P(=O)(O)CCc1ccccc1,0,0.23862799,11875 -121003,COc1ccccc1Cc1nc(-c2cccnc2)no1,0,0.1787395,15821 -121020,Nc1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.4073045,5455 -121029,CC12CN3CC(C)(CN(C1)C3c1ccccc1F)C2,0,0.20004147,14277 -121040,CCOc1ccc2sc(NS(=O)(=O)c3ccc(N)cc3)nc2c1,0,0.6932043,1195 -121048,Cc1ccnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.13890019,18851 -121068,COc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1OC,0,0.17910819,15803 -121070,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(OC)c1,0,0.18135293,15646 -121071,Cc1ccc(C)c(CSc2nnc([C@@H]3CCCN3)o2)c1,0,0.24048413,11778 -121076,CC(C)c1nc2oc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2,0,0.7247114,947 -121093,CCCCn1cnc2c(=S)nc(N)[nH]c21,0,0.2956602,9044 -121122,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Br)c2)no1,0,0.39072832,5904 -121138,O=C1NCCCC1C(=O)N/N=C/c1ccc(Cl)cc1,0,0.19824313,14393 -121143,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Cl)c1,0,0.14200728,18609 -121156,Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.32328647,7964 -121158,Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1,1,0.27517274,9954 -121161,CCCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S,0,0.1572016,17399 -121179,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccccc3)CC2)C1,0,0.15136662,17879 -121200,CCCC(=O)N/C(N)=N/c1nc(C)c2cc(C)ccc2n1,0,0.39387208,5823 -121224,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.24824142,11351 -121228,O=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.4211991,5120 -121231,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl,0,0.37629566,6299 -121244,C/C(=N\NC(=S)Nc1ccccc1)C1Cc2ccccc2C(=O)O1,0,0.44454366,4629 -121265,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccc(Cl)cc1,0,0.22579852,12656 -121274,NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1,0,0.275384,9941 -121303,O=C(/C=C/c1ccco1)Nc1cccnc1Cl,0,0.47553852,4027 -121323,N#Cc1c(C#N)c(O)c2ccccc2c1O,0,0.7179006,1013 -121333,CCCCOC(=O)N1CCOCCOCCOCCOCC1,0,0.10773113,21038 -121344,Nc1nc(N)c(N=Nc2ccc(SCC(=O)O)cc2)c(=O)[nH]1,0,0.2296103,12424 -121346,Cc1cc2sc3nc(=O)n(-c4ccccc4)c(=O)n3c2cc1C,0,0.45795664,4336 -121347,CCOC(=O)C1=C(C)Nc2ccccc2S1,0,0.2942912,9099 -121356,CCN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1,0,0.29527277,9060 -121359,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.1633927,16902 -121372,O=C(NC(=S)Nc1cccc(O)c1)c1ccco1,0,0.2544515,10998 -121383,O=C(NN1C(=O)C2C3C=CC([C@@H]2C1=O)C31CC1)c1ccccc1,0,0.21909542,13059 -121384,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccccc4)CC3)n2)cc1Cl,0,0.8195407,360 -121421,Cn1c(O)c(C(=Nc2ccc(F)cc2)c2ccccc2)c(=O)n(C)c1=O,0,0.45285383,4441 -121434,O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12,0,0.5534442,2721 -121471,O=C1CS/C(=N\NC(=O)c2ccccc2)N1,0,0.15216422,17809 -121489,COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1,0,0.60549283,2071 -121493,COc1cccc(N=C(N)N=C(N)N)c1,0,0.20235236,14097 -121497,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCSCC1,0,0.42803344,4980 -121521,CC(C)CC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.19084227,14940 -121527,CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.49682736,3633 -121539,O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.30677298,8607 -121544,O=C1CC(N2CCc3ccccc32)C(=O)N1c1ccccc1,0,0.36289957,6701 -121551,COc1cccc(/C=N/n2nnnc2N)c1,0,0.12633312,19790 -121576,Cc1ccc(C2N3CCCN23)cc1,0,0.27097407,10181 -121577,Cc1ccc(C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3N3CCCN23)cc1,0,0.37681586,6287 -121592,NC(=O)Cc1ccc2c(c1)[nH]c1ccccc12,0,0.33502662,7599 -121597,COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@@H]21,0,0.3079012,8560 -121601,Cc1nc(N2CCOCC2)nc(Oc2ccccc2F)c1[N+](=O)[O-],0,0.36395058,6666 -121613,Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(Cl)c1,0,0.39301136,5844 -121636,COc1ccc(CC(=O)O/N=C(\N)c2ccc(C)cc2)cc1,0,0.31923017,8136 -121637,N/C(=N\OC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.36871833,6511 -121655,C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(C)C,0,0.817833,370 -121686,CCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.38745365,6000 -121695,Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O,0,0.24529764,11531 -121725,O/N=C/c1ccc2ccccc2n1,0,0.4073804,5452 -121772,COc1ccc(/C=N/OC(=O)Nc2ccc(Cl)cc2)c(OC)c1,0,0.6028342,2100 -121806,CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1,0,0.14426713,18410 -121812,O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1,1,0.4669411,4170 -121818,CCCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21,0,0.18993315,15000 -121851,C=CCn1c(O)c(/C=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.27954236,9748 -121868,Cc1cccc(-c2nc(C#N)c(NCC3CCCO3)o2)c1,0,0.23424035,12108 -121871,O=C1CS/C(=N/N=C/c2ccco2)N1Cc1ccc(F)cc1,0,0.46402425,4220 -121873,CC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O,0,0.33130252,7709 -121880,NS(=O)(=O)c1ccc(NC2(C(=O)O)CCCC2)cc1,0,0.18448816,15410 -121894,CSc1nc(N)c(N=Nc2ccc([As](=O)(O)O)cc2)c(=O)[nH]1,0,0.4274395,4994 -121925,NC(=O)NC(=O)c1nccnc1C(=O)O,0,0.059159722,23235 -121929,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.3113428,8437 -121936,O=C1CCCN1CCCNC(=S)Nc1ccccc1,0,0.14517085,18326 -121939,Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1,0,0.20440525,13958 -121978,Cc1c(C#N)c2ccccc2n1C,0,0.35216683,7058 -121990,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccc1,0,0.23536383,12048 -121994,Cc1ccc(N=C(N)N=C(N)N)c(C)c1,0,0.2751529,9955 -122014,O=C(N/N=C/C(Br)=C/c1ccccc1)C(O)c1ccccc1,0,0.86087334,201 -122018,COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O,0,0.7755041,583 -122021,C=CCn1c(O)c(C(C)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.24448805,11560 -122045,COc1ccc(OC)c(/C=N/NC(=O)Cn2ccnc2C)c1,0,0.29218605,9169 -122053,CCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1,0,0.42328465,5063 -122059,CC(C)OP(=O)(CCP(=O)(OC(C)C)OC(C)C)OC(C)C,0,0.13336708,19272 -122108,Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c1,0,0.48395103,3878 -122127,CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.24755783,11386 -122139,CC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.39637887,5753 -122142,COc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,0,0.24551721,11514 -122146,CC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1,0,0.45502964,4396 -122157,O=c1c2ccccc2nc(Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(O)cc1,0,0.482151,3902 -122165,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.38209015,6130 -122171,CC(C)CCN1NC2(CCC(C)CC2)NC1=S,0,0.32095048,8063 -122195,COc1ccc(/C(C)=N/NC(=O)CNC(=O)Cc2ccccc2)c(OC)c1,0,0.19685751,14482 -122223,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1cccc(O)c1,0,0.3637155,6678 -122225,Cc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)c(Br)c1)c1c(C)[nH][nH]c1=O,0,0.55840766,2658 -122239,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-],0,0.43858454,4749 -122254,CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC,0,0.31014302,8475 -122261,CN(C)CC(C)(C)CN=Cc1c(O)[nH]c2ccccc12,0,0.399142,5685 -122282,O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O,0,0.39954624,5668 -122319,N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1,0,0.7109934,1052 -122360,Cc1cc(C)nc(N2N=C(C(F)(F)F)CC2=O)n1,0,0.2616728,10630 -122364,CCOP(=O)(Cc1cc(C(C)=O)c(C)o1)OCC,0,0.13897845,18845 -122369,O=C1C(Cc2ccccc2O)NC(=S)N1c1ccccc1,0,0.3688334,6505 -122381,CCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.2589411,10780 -122403,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1,0,0.557828,2667 -122404,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1,0,0.48715714,3818 -122428,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1,0,0.10893942,20948 -122457,Cc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1,0,0.2801101,9720 -122480,O=C(NC1CCCC1)C(c1ccco1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.18953863,15030 -122487,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.18511939,15354 -122490,COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.0997029,21552 -122498,CCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.041125044,23485 -122519,COc1ccc(Cn2nnnc2C(c2ccccc2OC)N2CCC(C(N)=O)CC2)cc1,0,0.17705876,15933 -122520,COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C,0,0.5454595,2837 -122556,O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2CC2CCCO2)CC1,0,0.085863054,22286 -122571,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.3604377,6773 -122587,COc1ccc(Cn2nnnc2C(c2ccc(C)cc2)N2CCN(C3CCCC3)CC2)cc1,0,0.413473,5306 -122621,CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1,0,0.14677379,18202 -122641,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1,0,0.2610224,10661 -122651,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1,0,0.2271624,12567 -122677,COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccco1,0,0.5918351,2239 -122693,NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC2CCCO2)sc2c1CCC2,0,0.3453503,7246 -122694,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.09001713,22078 -122700,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1C,0,0.25948936,10739 -122716,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09619914,21761 -122747,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1,0,0.19166756,14883 -122748,COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1OC,0,0.07919455,22619 -122764,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C4CCCC4)s3)CC2)cc1,0,0.14511563,18334 -122770,CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.30956915,8490 -122814,CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1,0,0.52962345,3073 -122837,Cc1ccc(Cn2c(Sc3nccc(C)n3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.23630297,12003 -122854,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,0,0.30606192,8629 -122888,COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.5976204,2156 -122890,COc1ccccc1-n1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19292584,14794 -122907,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)cc1,0,0.14673865,18205 -122937,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.31935102,8130 -122945,Cc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.3572578,6882 -122956,CC(C)C(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14589877,18266 -122970,COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(OC)cc1,0,0.36432025,6655 -122983,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,0,0.12109599,20126 -122986,Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C,0,0.19238013,14824 -122995,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.18662772,15233 -123012,COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.07790631,22665 -123014,Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)cc12,0,0.62381816,1845 -123038,CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.49669215,3638 -123060,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1,0,0.5791131,2404 -123065,COCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1,0,0.20169547,14145 -123117,CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1,1,0.841962,264 -123126,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.20328268,14036 -123130,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2)n1C,0,0.17694163,15944 -123138,COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1,0,0.37863007,6232 -123178,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C,0,0.4389609,4739 -123191,O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccc(F)cc1,0,0.25685427,10887 -123194,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1,0,0.38880605,5953 -123232,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccc(Br)cc1,0,0.19059803,14952 -123265,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1,0,0.1470831,18182 -123274,CCCC(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.056927353,23283 -123275,COCCNC(=O)C(c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21,0,0.17681599,15953 -123280,CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.19718382,14461 -123302,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1CC,0,0.14723949,18164 -123313,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.049390044,23405 -123326,O=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1474134,18149 -123331,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.10394483,21283 -123340,O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2,0,0.54886496,2786 -123345,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.27506307,9961 -123346,COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1C,0,0.3667459,6573 -123353,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.19625022,14524 -123362,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.11013599,20879 -123366,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.21925184,13051 -123381,COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)ccc1O,0,0.286087,9440 -123392,CC(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.1924097,14823 -123395,COc1ccc(-c2nnc(SCC(=O)NC(C)C)n2CC2CCCO2)cc1OC,0,0.11043922,20855 -123411,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC,0,0.13695459,19010 -123419,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.24983947,11265 -123424,Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1,0,0.3084835,8538 -123480,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1,0,0.19502412,14615 -123492,COC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.34095046,7379 -123499,Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C)cc3Cl)CC2)c(Cl)c1,0,0.6897355,1217 -123573,CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,0,0.3972249,5733 -123594,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCCC1,0,0.114623375,20580 -123628,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1,0,0.2975732,8970 -123645,CCCc1[nH]nc2c1C(c1ccc(OCCN3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2,0,0.24000135,11798 -123651,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1,0,0.052820906,23364 -123653,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)cc1OC,0,0.48973894,3765 -123654,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.29243013,9163 -123655,COc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.116025895,20478 -123687,CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20994492,13607 -123726,CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21,1,0.31456587,8317 -123733,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1,0,0.23173143,12275 -123742,COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1,0,0.11847612,20321 -123758,COCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11267142,20707 -123763,COc1ccc(Cn2nnnc2C(c2cc(OC)ccc2OC)N2CCC(C(N)=O)CC2)cc1,0,0.25281328,11084 -123788,Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2cc1C,0,0.29253107,9159 -123804,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12,0,0.3986596,5699 -123820,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1,0,0.47608072,4015 -123825,O=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.14903307,18038 -123838,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1,0,0.29872468,8922 -123854,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.63706577,1702 -123856,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1,0,0.6255309,1824 -123868,Cc1ccc(C(=O)N/C(=C/c2ccc(C(C)C)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.11406167,20622 -123897,CC(=O)C1C(c2ccc(Br)cc2)c2c(noc2C)CC1(C)O,0,0.3247852,7921 -123908,Cc1ccc(-c2nn(CCC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1,0,0.36875752,6510 -123912,CCOC(=O)C1CCCNC1=O,0,0.11843107,20326 -123914,CNC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,0,0.18688987,15211 -123918,COc1ccc2c(c1OC)C(=O)OC2Nc1nc2ccccc2s1,0,0.7948962,479 -123926,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CCO)ccc3OCC)nc12,0,0.13084583,19477 -123927,CC1CCc2c(sc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)C1,0,0.35671195,6899 -123961,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cccc(F)c2)C1=S,0,0.16198857,17018 -123964,CCCCCCCC1CC(=O)C=C(C)C1C(=O)OCC,0,0.19955659,14307 -123978,Fc1ccc(SCCc2ccccn2)cc1,0,0.2495483,11283 -123984,CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCNCC5)ncnc4c23)CO1,0,0.74462473,806 -123993,COc1cc(-c2n[nH]c(=S)n2-c2ccccc2C(F)(F)F)cc(OC)c1OC,0,0.509502,3393 -124000,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.21479951,13333 -124002,Cc1ccc(C)c(OCc2ccc(C(=O)NN)o2)c1,0,0.3821199,6129 -124024,CC(C)OP(=O)(OC(C)C)C(Nc1cccc(C(=O)O)c1)c1ccccc1,0,0.19421485,14687 -124060,CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.22508262,12694 -124067,Cc1ccc(Nc2nc(C)c3c(n2)CC(C)CC3=O)c(C)c1,0,0.5956467,2187 -124071,NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.2908065,9216 -124080,O=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccnc1,0,0.14641474,18232 -124107,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1,0,0.293238,9134 -124113,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.22334933,12819 -124123,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Br,0,0.18443502,15415 -124132,CCn1c(SCC(=O)Nc2nccc(C)n2)nc2ccccc21,0,0.2060418,13854 -124159,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2)s1,0,0.121687494,20094 -124186,COc1ccc(CCNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.117495105,20389 -124195,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)C3)cc1,0,0.43166927,4904 -124198,O=C1CCCC(O)=C1N=Nc1ccc(C(=O)O)cc1,0,0.15651791,17457 -124203,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1,0,0.27573836,9923 -124209,COc1ccccc1NC(=O)c1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.33861312,7468 -124211,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O,0,0.06582128,23056 -124222,Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.33060184,7732 -124246,CC(OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.42621037,5018 -124255,COC(=O)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12324441,19971 -124268,C/C(=N\N=C(N)N)c1ccc(C)c(C)c1,0,0.2684526,10312 -124288,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3cc4c(cc3nc2Cl)OCCO4)cc1,0,0.62364024,1850 -124293,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1,0,0.52178955,3196 -124321,COC(=O)c1cc(NC(=O)CN(C)Cc2ccccc2)cc(C(=O)OC)c1,0,0.15375386,17680 -124323,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1,0,0.19082552,14941 -124361,COc1ccc(NC(=O)c2cnc3ccccn3c2=O)c(OC)c1,0,0.19571163,14566 -124387,CCCCN1C(N)=NC[C@H]1Cc1ccc(O)cc1,0,0.21564132,13299 -124451,NC(=S)N/N=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,0,0.35552078,6939 -124468,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cnccn1,0,0.5623239,2601 -124477,CSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-],0,0.068283774,22985 -124484,Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCC(=O)O)n1,0,0.4110719,5358 -124497,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.25580847,10934 -124510,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1cc(F)ccc1F,0,0.1107455,20834 -124543,O=C(CNCc1ccco1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12556584,19838 -124551,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cl)cn1,0,0.13690698,19016 -124561,O=C(O)c1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)c2ccccc12,0,0.08467047,22336 -124564,NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1,0,0.16878167,16526 -124576,Cc1csc(NC(=O)c2ccncc2)n1,0,0.16906022,16506 -124613,O=C(Nc1nccs1)c1cn2ccccc2n1,0,0.22039212,12998 -124614,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1,0,0.20862675,13699 -124633,Cc1c(N2C(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C,0,0.122152284,20040 -124637,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.41099328,5361 -124661,CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O,0,0.32078257,8070 -124666,C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3,0,0.4287298,4964 -124685,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccccc2)=NO1,0,0.45483232,4402 -124768,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccc(O)c1,0,0.28001347,9727 -124770,COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1,0,0.5335726,3010 -124777,Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4sccc43)cc(=O)n12,0,0.12621282,19799 -124782,CCOc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.20727569,13775 -124787,CCOc1cc(C2CC(=O)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc(Br)c1O,0,0.34192806,7345 -124832,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.18351811,15486 -124846,Cn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.27018663,10220 -124858,COc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC,0,0.5298928,3065 -124869,Cc1ccc(NC(=O)CNCC2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.11947484,20240 -124890,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl,0,0.25706306,10874 -124896,CCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1C,0,0.42371508,5057 -124899,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1,0,0.64592624,1608 -124911,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C,0,0.5743027,2466 -124932,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13554236,19131 -124934,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1,0,0.23904614,11847 -124958,O=C(O)c1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1,0,0.16133691,17069 -124963,N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,1,0.8902926,109 -125017,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.3154472,8283 -125032,CC(=NCc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.2343935,12099 -125040,Cc1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccccc1,0,0.6595035,1478 -125041,Cc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)c(C)c1,0,0.450306,4502 -125060,Nc1c(C(=O)Nc2ccccc2)sc2ncc([N+](=O)[O-])cc12,0,0.7183209,1007 -125067,NC(=O)N/N=C/C=C/c1ccc(F)cc1,0,0.34279063,7325 -125079,COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1,0,0.47604015,4016 -125081,O=C1/C(=C/c2cccs2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.31944194,8124 -125091,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc([N+](=O)[O-])c(C)c1,1,0.382591,6119 -125092,O=c1[nH]cnc(O)c1C(c1ccc(Br)cc1)c1c(O)nc[nH]c1=O,0,0.54192656,2892 -125115,O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1,0,0.38778767,5987 -125121,Nc1nnn(CC(=O)N/N=C/c2ccc(Cl)cc2Cl)n1,0,0.1565482,17455 -125125,O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1F,0,0.4533869,4428 -125142,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1,0,0.23884209,11860 -125150,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1,0,0.41201586,5336 -125162,COc1ccc(S(=O)(=O)N2CCC(N3CCN(c4ccccc4OC)CC3)CC2)cc1,0,0.2892746,9295 -125166,COC(=O)/C=C1/SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O,1,0.5963644,2175 -125174,Cc1ccccc1C(=O)NNC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.29423767,9101 -125188,NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.3445873,7276 -125195,O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1,1,0.86499715,185 -125219,O=C(N/N=C/c1sc(=O)[nH]c1-[n+]1ccccc1)c1ccccc1[O-],0,0.39659712,5747 -125224,CCCCCOCC1CC(C/C(C)=N/NC(N)=O)(C(=O)OCC)C(=O)O1,0,0.15850495,17288 -125236,COC(=O)C(O)(c1ccc(NC(=O)c2cccs2)cc1)C(F)(F)F,0,0.23250574,12213 -125237,COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1,0,0.46011144,4303 -125240,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(Cl)c1,0,0.18710949,15195 -125242,COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C,0,0.623049,1858 -125245,O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1,0,0.5647752,2573 -125272,CC1(C(=O)Nc2nccs2)CC1(Br)Br,0,0.2344485,12095 -125278,NNC(=O)c1cc(-c2ccc(N)cc2)nc2ccc(Br)cc12,0,0.83664656,281 -125283,Nc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1,0,0.60332805,2094 -125286,C=CCOc1c(/C=N\NC(N)=O)cccc1OC,0,0.33990914,7414 -125306,COc1ccc(C(=O)Nc2cc(=O)[nH]c3ncnn23)cc1,0,0.18217319,15591 -125334,Cc1cc2c(C)cc(=O)[nH]c2cc1NC(=O)CCl,1,0.6625171,1454 -125346,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.19849792,14376 -125400,CN1C(=S)SC(/[N+]([O-])=C/c2c(F)cccc2Cl)C1(C)C,0,0.4573394,4344 -125425,C/C(=N\NC(=O)c1ccncc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.18424812,15429 -125445,Cc1ccc(N/C(N)=N/c2nc(CSc3nnc(N)s3)cc(=O)[nH]2)cc1,0,0.5402489,2912 -125450,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.22839725,12494 -125462,O=c1c2[nH]c3ccc(F)cc3c2ncn1Cc1ccncc1,0,0.3778186,6252 -125467,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1,0,0.814022,389 -125471,COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1,0,0.3082357,8545 -125522,CC(=O)Nc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.114128314,20618 -125523,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.2519625,11143 -125549,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccoc1,0,0.43460688,4837 -125581,CCCCn1c(=O)[nH]c2nc3cc(NC(C)=O)ccc3nc2c1=O,0,0.19201264,14863 -125585,O[C@@H]1COC(Nc2ccc(N=Nc3ccccc3)cc2)C[C@@H]1O,0,0.45528284,4390 -125587,CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1,0,0.6268251,1812 -125591,O=C(N/N=C/c1c(O)n(-c2ccccc2)c(=S)[nH]c1=O)c1ccccc1,0,0.60682815,2059 -125622,Cc1cc(SCC(=O)NN)c2cc(Br)ccc2n1,1,0.48089978,3929 -125670,N=C1SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1,0,0.2228827,12848 -125673,COCCCn1c(-c2cccs2)nc2nc3ccccc3nc21,1,0.53147113,3033 -125677,Cc1ccc(C(=O)NCCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.61101377,1998 -125705,Cn1ccnc1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1836489,15475 -125714,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCc1ccccn1,0,0.06930025,22949 -125716,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCC1,0,0.084219545,22365 -125722,COc1ccc(-c2ncnc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1,0,0.6353297,1716 -125724,CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O,0,0.24336582,11621 -125777,Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.19816455,14399 -125809,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1,0,0.63224685,1749 -125829,COC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.36665806,6576 -125838,COc1ccc(/C(C)=N/N2CCOCC2)c(O)c1,0,0.2569109,10882 -125848,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1,0,0.08320597,22414 -125864,CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O,0,0.4165608,5231 -125865,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccco2)c1,0,0.19828518,14387 -125889,CN1CCN(NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)CC1,0,0.36022598,6780 -125892,Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,0,0.23256336,12210 -125918,Oc1ccccc1N1CCN(c2nnnn2-c2ccccc2)CC1,0,0.35630402,6915 -125928,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccccc2)cc1,0,0.08037215,22559 -125954,COc1cc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1Cl,0,0.3782208,6241 -125968,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCCCCC1,0,0.1153442,20531 -125978,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1,0,0.26918992,10278 -125983,COc1cccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1,0,0.27080062,10191 -126011,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.26048824,10684 -126052,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)C4CCCO4)cc3)CC2)cc1,0,0.18888614,15068 -126059,COCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.050990745,23384 -126084,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O,0,0.14051323,18726 -126098,COc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.06298914,23130 -126115,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1ccncc1,0,0.8183461,366 -126116,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCc2ccccc21,0,0.4743826,4038 -126118,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.16881894,16524 -126124,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.16253531,16965 -126140,COCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.3130826,8380 -126141,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.25557557,10946 -126147,COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.4004979,5639 -126174,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.111332625,20795 -126214,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.12360028,19949 -126215,CCOC(=O)C1CCCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)C1,0,0.13643423,19047 -126223,COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.15791623,17334 -126247,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,0,0.2905489,9227 -126253,Cn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.36045134,6772 -126254,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.16963796,16475 -126264,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.19587682,14558 -126282,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)CC1,0,0.18067557,15697 -126300,CCOC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.19664639,14490 -126321,COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1,0,0.7457887,796 -126325,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.21773517,13146 -126327,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1,0,0.15706709,17412 -126336,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.16861056,16541 -126341,Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1,0,0.41265956,5323 -126361,COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12,0,0.500591,3557 -126367,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1Cl,0,0.13328363,19279 -126378,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.31450474,8320 -126418,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5ccccc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.553684,2719 -126445,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,0,0.3928974,5846 -126446,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.6273511,1804 -126450,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.076001,22713 -126452,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.14370903,18462 -126461,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.32106927,8058 -126480,CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2,0,0.35581315,6926 -126484,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,0,0.655719,1516 -126487,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,0,0.48105466,3922 -126492,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,0,0.19448102,14663 -126509,O=C(NC1CC1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.302591,8766 -126511,O=C(NC1CC1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.3662014,6588 -126530,Cc1ccc2c(c1)C(=O)CC1(CCC(C(C)(C)C)CC1)O2,0,0.31898195,8145 -126552,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.08779714,22203 -126556,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.055214293,23327 -126558,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.14661969,18212 -126564,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.06617322,23049 -126572,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12,1,0.59562063,2189 -126591,OC1O[C@H](c2ccc3c(c2)OCO3)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]12,0,0.60625196,2063 -126601,CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]13C)OC(=O)[C@@H]2C,0,0.2776485,9844 -126620,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12,1,0.7373122,856 -126641,C=CCN1C=C2C(=O)C(C)(OC(=O)CC)C(=O)C=C2C=C1CCCC,0,0.1650138,16794 -126664,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC(C)C,0,0.25767717,10841 -126680,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O,0,0.1327884,19315 -126719,C=CCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC,0,0.3552095,6951 -126723,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O,0,0.11297113,20685 -126729,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1,0,0.16505376,16789 -126746,COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC,0,0.1418619,18621 -126763,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.18180601,15621 -126767,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1,0,0.2823885,9602 -126778,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N=C3N1,0,0.26601192,10427 -126779,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N=C2NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.3063462,8620 -126785,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1c1ccc(OC)cc1,0,0.23429473,12107 -126786,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccccc3)C=C2C1=O,0,0.18436734,15422 -126791,CC(C)CN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.39950317,5671 -126803,COc1ccc(N2C=C3C(=O)C(C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1,0,0.33285376,7659 -126806,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1,0,0.29462638,9087 -126810,CC(O)[C@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.20000193,14282 -126815,CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.46956754,4132 -126820,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cccc(C(F)(F)F)c1,1,0.8902183,110 -126835,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)N4CCNC4=O)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.4192815,5163 -126850,COc1cc2nc(Cl)nc(NCCO)c2cc1OC,0,0.558809,2651 -126856,CC(=O)c1c(C)oc2c1cc(O)c1ccccc12,0,0.6421225,1652 -126863,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21,0,0.11652204,20445 -126865,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1,0,0.32607278,7869 -126872,C=CCn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21,0,0.7712055,616 -126878,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1Cl,0,0.36326858,6688 -126897,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccccc1F,0,0.5949349,2202 -126929,N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1,1,0.52076006,3216 -126939,CCOc1ccc(N=Cc2c(O)n(CCc3ccc(OC)c(OC)c3)c(=O)[nH]c2=O)cc1,0,0.15918878,17226 -126941,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,0,0.16709614,16654 -126956,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)cc1,0,0.22631134,12624 -126960,CC(=O)Nc1c(O)nc(C)[nH]c1=O,0,0.20387988,13994 -126963,COC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.29440716,9091 -126975,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1,0,0.7182697,1008 -126981,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)cc21,0,0.15819895,17303 -127000,Clc1ccc(-c2c[n+](Cc3ccc(Br)cc3)c3n2CCCCC3)cc1,0,0.65168536,1551 -127013,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.22051889,12988 -127017,CCOc1cc(/C=C2\NC(=O)NC2=O)cc([N+](=O)[O-])c1O,0,0.3354887,7581 -127023,O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)c1,1,0.8079395,417 -127040,C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.23946477,11833 -127048,CCOc1ccc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)cc1OC,0,0.66985494,1382 -127087,O=C1NC(=S)N/C1=C\C=C\c1ccccc1,0,0.71034133,1058 -127097,N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O,0,0.8089014,413 -127098,CN1C(=S)SC2CS(=O)(=O)CC21,0,0.18204808,15598 -127105,O=C(O)c1cccc2c(/C=N/Nc3ccccn3)c[nH]c12,0,0.5087397,3410 -127113,COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(N)=O)cc1,0,0.17430177,16127 -127117,COc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,1,0.56658256,2549 -127120,COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.65789104,1495 -127130,O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.26412493,10516 -127141,Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)o1,1,0.78304976,538 -127147,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/Nc1ccccc1,0,0.30576262,8636 -127190,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CCCC2)o1,0,0.18008643,15736 -127194,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.19357814,14736 -127196,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1,0,0.099193305,21580 -127215,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1,0,0.42069432,5134 -127217,COc1cc(/C=N/NC(=O)CC2C(=O)NN=C2C)ccc1O,0,0.31481078,8309 -127239,CCCn1c(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2ccccc21,0,0.47288194,4068 -127242,COc1cccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1OC,0,0.28135896,9655 -127243,COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.22198634,12893 -127249,CNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.2583376,10806 -127250,Cc1cc(C)n(CCC(=O)N=Nc2c(O)[nH]c3ccccc23)n1,0,0.28528354,9476 -127269,CC1Cc2cc(/C=C3/SC(=S)NC3=O)ccc2O1,0,0.63200593,1754 -127305,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)s2)cc1,0,0.41575456,5256 -127316,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1,0,0.59369487,2215 -127329,Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O,0,0.49949303,3578 -127346,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)nc21,0,0.12693578,19750 -127368,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.780563,554 -127370,Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1,0,0.799397,460 -127392,NC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1,0,0.2894212,9290 -127401,O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12,0,0.40102634,5622 -127413,O=C(O)c1ccc(N/N=C/c2cc3ccccc3nc2Cl)cc1,1,0.83344054,297 -127429,O=C(CSc1nncc2ccccc12)Nc1cccc(C(=O)O)c1,0,0.12632908,19791 -127463,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(F)cc1,0,0.3188292,8149 -127482,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC,0,0.19661336,14493 -127496,Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,0,0.3569502,6895 -127517,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1,0,0.2949001,9075 -127555,COc1ccc(NC(=O)c2cccs2)cn1,0,0.21972595,13031 -127559,O=C(NNc1c(Cl)cccc1Cl)c1c(F)cccc1Cl,0,0.5991839,2140 -127578,O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0,0.38275808,6112 -127595,Cc1[nH]c(C)c2c(=O)n(Cc3ccc(Cl)cc3)ncc12,0,0.69001263,1215 -127607,Cc1nnsc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1C1CC1,0,0.23013191,12389 -127621,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1,0,0.30107915,8817 -127627,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.13614722,19071 -127629,CN(C(=O)c1ccc2nccnc2c1)C1CCCCC1,0,0.16412582,16852 -127634,O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1,0,0.19854097,14371 -127636,O=C(Nc1ccc(N2CCOCC2)cc1Cl)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.21267353,13431 -127645,C#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1,0,0.50116307,3547 -127668,N#C/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccc1,0,0.3895114,5941 -127687,COC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC,0,0.12075494,20145 -127688,Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1,0,0.4485558,4547 -127694,NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.18077914,15687 -127721,O=C(CN1CCCCC1)Nc1ccccc1Oc1ccccc1,1,0.24555016,11511 -127727,COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)c(Cl)c1OC,0,0.65172285,1550 -127755,O=C1c2ccccc2NC(c2ccccc2)N1CCCN1CCOCC1,0,0.22021635,13012 -127772,Cn1cc(Br)c(-c2cccc(N3C(=O)CCCC3=O)c2)n1,0,0.31044528,8469 -127788,O=C(NNc1cc(Cl)cc(Cl)c1)c1cccs1,0,0.39600638,5766 -127789,CC(C)(C)c1ccc(NNC(=O)C2CCC2)cc1,0,0.18568683,15312 -127809,O=C(O)/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.26724917,10370 -127814,COC(=O)c1sc(N2CCCCC2)c(C#N)c1N,0,0.4871479,3819 -127828,Cc1ccc(C(=O)NCCN2CCNC2=O)cc1,0,0.13461967,19184 -127839,Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1,0,0.2535209,11050 -127840,COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)O,0,0.2851016,9488 -127867,CC(C)(C)NC(=O)NCCc1ccccc1,0,0.15489562,17588 -127902,O=C(O)CCC(=O)NCC(=O)c1ccc(F)cc1,0,0.11974429,20221 -127912,COc1ccccc1C1CCN(C(=O)c2ccco2)CC1,0,0.15185425,17832 -127913,CSc1ncccc1C(=O)N=S(C)(=O)c1ccc(Cl)cc1,0,0.2748599,9965 -127914,O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.249491,11291 -127919,CCN(CC)C(=O)CSc1nnc2nnc3cc(Cl)ccc3n12,0,0.11970271,20224 -127939,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC1c1cccnc1,0,0.13752837,18966 -127946,O=C(NNc1ccccc1C(F)(F)F)c1sccc1Br,0,0.3903227,5918 -127954,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(N(C)C)cc2)cc1,0,0.111897424,20754 -127979,N#C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1,0,0.30491048,8672 -127984,COc1ccc(OCC(O)CNC(=O)c2cccs2)cc1,0,0.21373722,13384 -128036,COC(=O)c1cccnc1Oc1ccccc1,0,0.20770878,13746 -128054,CCOC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1,0,0.10847637,20978 -128061,Cc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1,0,0.3576832,6865 -128085,CN(C)C(=S)Nc1ccc2c(c1)OCCO2,0,0.22588924,12649 -128086,O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1ccc(Cl)cc1,0,0.7565291,719 -128094,Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br,0,0.6225208,1867 -128122,CC(=O)Nc1ccc(C(F)(F)F)cc1Cl,0,0.26637608,10410 -128124,CC(C)C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1,0,0.41988316,5151 -128125,CCOC(=O)c1csc(-c2sccc2Br)n1,0,0.32521254,7904 -128144,Cc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.54857206,2788 -128151,Cc1noc(C)c1C(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.100357704,21512 -128160,CC(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1,0,0.21238475,13448 -128171,Cc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1,0,0.19798547,14413 -128188,CCOC(=O)NNc1cc(C(F)(F)F)ccn1,0,0.22121035,12942 -128193,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccccc1,0,0.21186268,13472 -128217,O=[N+]([O-])c1ccc(SCCO)nc1SCCO,0,0.2363165,12002 -128228,CS/C(N)=N/C(=S)Nc1cccc(Cl)c1,0,0.25274417,11090 -128244,N#Cc1c(N2CCCC2)ccc(Br)c1Cl,0,0.5345062,2987 -128248,Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.47599736,4018 -128253,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CCCC1,0,0.2176132,13154 -128286,COCCCN(CCC#N)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.21312213,13413 -128297,O=[N+]([O-])c1cccnc1SCc1c(F)cccc1Cl,0,0.37504932,6338 -128316,OCCNC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.3391096,7449 -128336,C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)c1oc(C)nc1C,0,0.17975909,15764 -128366,Cc1cc(C)cc(NC(=S)N(C)C)c1,0,0.23598404,12024 -128377,CCOC(=O)c1cc(C)n(-c2ccccc2)c1C,0,0.33415174,7626 -128380,COCCCn1c(=O)cc(C)[nH]c1=S,0,0.16726494,16642 -128381,CC(C)(CO)NC(=S)NCc1ccco1,0,0.18244624,15562 -128423,Cc1c(C)c(C)c(C(=O)C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1C,0,0.56090635,2617 -128428,CN(C)C(=S)Nc1cccc(F)c1,0,0.19928935,14324 -128444,CNC(=O)O/N=C/c1nn(C(=O)C(C)(C)C)cc1Br,0,0.20167607,14148 -128468,COc1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.28512517,9486 -128477,Cc1cccc(NC(=S)N(C)C)c1C,0,0.20047168,14238 -128496,COc1cccc(OC)c1C(=O)NNC(=O)c1cccnc1,0,0.11597252,20484 -128535,Cc1cc(C)c(NC(=S)N(C)C)cc1C,0,0.2863212,9425 -128539,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.6008445,2122 -128546,COc1ccc(COc2cccnc2N)cc1,0,0.2824102,9601 -128547,CCOC(=O)C(=CNc1ccc2c(c1)CCN2C(C)=O)C(=O)OCC,0,0.42979392,4941 -128559,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1,0,0.18351556,15487 -128580,CN(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.26174128,10624 -128605,NNC(=S)Nc1ccc(C(F)(F)F)cc1Cl,0,0.36870503,6512 -128611,CC(C)(C)NC(=S)NCC1CC1,0,0.301671,8798 -128627,CSc1ccccc1Nc1ncnc(N)n1,0,0.25928983,10755 -128638,O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CSc2sccc21,0,0.8228271,343 -128640,Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1,0,0.1359151,19096 -128647,CSc1cccc(NC(=S)NCCCO)c1,0,0.19462164,14651 -128665,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1ccccc1,0,0.30006084,8867 -128669,Cc1cc(CSC(=N)N)c(CSC(=N)N)cc1C,0,0.41666016,5230 -128704,COc1ccc(/C(C)=N\O)cc1OC,0,0.21129744,13511 -128707,CCOC(=O)c1sc(S(C)=O)c2c1CCc1conc1-2,0,0.43946162,4731 -128728,CCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.24532856,11528 -128740,CC(O)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C,0,0.19450185,14662 -128749,O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,0,0.50961316,3392 -128760,CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12,0,0.19102468,14922 -128761,CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.21880914,13079 -128784,CCCc1cc(=O)c2c(O)ccc(OC)c2o1,0,0.3537279,7014 -128787,S=c1[nH]nc(CSCCOc2ccccc2)o1,0,0.16021581,17152 -128801,CN(C)c1ccc2nsnc2c1[N+](=O)[O-],0,0.49937546,3583 -128808,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(F)cc1,0,0.21346623,13395 -128811,CNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.64868206,1584 -128825,O=C1NC[C@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc23)C1=O,0,0.3573921,6875 -128831,COCCOc1cc2ncnc(N3CCC(C(=O)O)CC3)c2cc1OCCOC,0,0.3726779,6397 -128848,O=C(O)COCC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.14512408,18332 -128850,CCCCCc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.31858668,8154 -128869,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4)CC3=O)sc2n1,0,0.6202121,1888 -128877,COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCOCC1,0,0.20518498,13905 -128883,CCCc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1,0,0.4757507,4022 -128884,Cc1onc(-c2ccccc2Cl)c1NC(=O)NCc1cccs1,0,0.4867764,3827 -128886,CCN(CC)CC(=O)Nn1c(C)nc2c(ncn2-c2ccccc2)c1=O,0,0.09234863,21954 -128892,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.4379479,4762 -128903,O=C(Nc1ccccc1Cl)N1CCCN(c2nc(-c3ccccc3)ns2)CC1,0,0.5747019,2457 -128930,CCCC[C@@H]1CNC(=O)C(=O)N1CC(C)(C)C,0,0.17013256,16439 -128953,COc1cc2c(c(OC)c1OC)C(=O)CC2,0,0.46289197,4243 -128970,CN(C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O,0,0.27113536,10166 -128986,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1,0,0.70631427,1090 -128992,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1C,0,0.64503676,1619 -128994,Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccccc1)CC(=O)N3,0,0.56489265,2571 -129005,Cc1ccccc1-n1cc(-c2ccc(Br)cc2)nc1SCC(N)=O,0,0.5083805,3419 -129012,N/C(CS(=O)(=O)c1ccc(F)cc1)=N\O,0,0.2489333,11322 -129045,C/C(=N\O)c1ccc(Cl)cc1Cl,0,0.24073678,11767 -129065,COc1ccc(C(=O)c2c(NC(C)=O)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1,0,0.72184134,975 -129066,Cc1ccc(F)cc1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.73001987,902 -129098,CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1,0,0.28322712,9563 -129113,O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(Cl)cc1,0,0.32452983,7929 -129156,Cc1ccc2c(c1)oc(=O)n2CC(=O)c1ccccc1,0,0.25931668,10752 -129173,C#Cc1cccc(-n2nnc(C(C)=O)c2C)c1,0,0.16694233,16663 -129180,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.52266455,3185 -129183,Cc1cc(C(=O)NNS(=O)(=O)c2cccc(Cl)c2)nn1C(C)(C)C,0,0.17186938,16319 -129216,C=CCNC(=O)O/N=C/c1csc([N+](=O)[O-])c1,0,0.295735,9042 -129232,CNC(=S)Nc1cccc(C(=O)OC)c1,0,0.17690453,15947 -129235,COC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1,0,0.2873243,9385 -129243,Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)cc1,0,0.24256963,11662 -129248,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.24882239,11329 -129251,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1,0,0.22632155,12623 -129255,Cc1cscc1NC(=O)/C=C/C(=O)O,0,0.24668978,11434 -129267,NNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.3622161,6717 -129287,O=C(Nc1ccc(Cl)cc1)NC1CCCCNC1=O,0,0.15899919,17247 -129322,O=C(NC1CCSC1)c1cccc(Cl)c1,0,0.18635711,15257 -129327,Cc1cc(C(F)(F)F)cc(NNC(=O)NC(=O)c2ccccc2Cl)n1,0,0.41557413,5259 -129337,CC1SCC(=NOCc2c(Cl)cccc2Cl)CS1,0,0.3882458,5972 -129341,CN(C(=O)C(Cl)Cl)C1CC2C=CC1C2,0,0.27921292,9764 -129355,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1CC(C)OC(C)C1,0,0.15837373,17294 -129361,CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl,0,0.56803405,2534 -129363,O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)cs1,0,0.4059153,5485 -129366,CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1,0,0.23305164,12181 -129425,COC(=O)c1scc(C)c1NC(=O)CC1NCCNC1=O,0,0.097981356,21664 -129435,Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3Cl)nc12,0,0.70232975,1125 -129461,O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,0,0.87347007,158 -129475,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(C(C)(C)C)cc3)c12,0,0.8829086,130 -129486,Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.46353313,4231 -129488,Cc1nc2ccc(Cl)cc2nc1C,0,0.42895123,4959 -129494,Cc1cc(C)c(N=C2SCC(=O)N2Cc2ccco2)c(C)c1,0,0.54415447,2855 -129498,CC(=O)c1ccc(OCC(O)CNCc2ccc3c(c2)OCO3)cc1,0,0.23479529,12082 -129506,CCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F,0,0.40621245,5481 -129523,O=C(Nc1ccccc1)OC1CCCCc2cccnc21,0,0.25909147,10769 -129526,N/C(Cc1cccc2ccccc12)=N\O,0,0.13746834,18971 -129529,Cc1c(Cl)cccc1NC(=S)NCc1ccco1,0,0.3200864,8104 -129532,O=C(Nc1ccc(F)cc1F)N1CCN(CCc2ccccc2)CC1,0,0.21912962,13056 -129563,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1Cl,0,0.18785077,15127 -129595,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O,0,0.22349063,12810 -129636,Cc1ccc(NC(=O)c2c(C)noc2-c2snnc2C)cc1,0,0.35265976,7045 -129660,COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Br)cc([N+](=O)[O-])c1OC,0,0.47941247,3952 -129674,CC1(C)CC(=O)C(N=Nc2cccc(F)c2C#N)=C(O)C1,0,0.42195427,5096 -129675,COC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1,0,0.20456763,13952 -129683,CCOC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.34582964,7229 -129698,CCCNC(=O)Cc1c(C)oc2ccccc12,0,0.20688207,13800 -129699,O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccs1,0,0.323288,7963 -129716,Cc1ncc(SCc2ccccc2C)c(C)n1,0,0.3971383,5737 -129721,CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1,0,0.109688774,20900 -129736,Cc1nn(C)c(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1[N+](=O)[O-],0,0.3312141,7713 -129743,O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1cccc(Cl)c1,0,0.25521284,10962 -129748,COc1ccc2[nH]c(C(=O)N(C)c3ccc(F)cc3F)cc2c1,0,0.37827328,6240 -129786,Cc1cccc(-c2noc(-c3ccno3)n2)c1,0,0.23593163,12026 -129793,C=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O,0,0.19314833,14780 -129796,COC(=O)c1cnc(N2CCOCC2)nc1C(F)(F)F,0,0.11777949,20366 -129799,OCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.43930233,4734 -129812,Cc1n[nH]c(C)c1Cc1c(F)cccc1Cl,0,0.4123153,5330 -129828,O=c1[nH]nc(SCc2nnc(-c3cccc(Cl)c3)o2)n1C1CCCCC1,0,0.17803861,15865 -129839,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2,0,0.5917067,2242 -129848,O=C(Nc1ccc(F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.2732804,10055 -129853,COC(=O)Cn1nnc(N2CCOCC2)n1,0,0.12192543,20067 -129868,Cc1ccc(CSc2nccc(-c3c(C)nc4ccccn34)n2)cc1,1,0.6701615,1378 -129878,Cc1cc(/C(N)=N/OC(=O)c2ccccc2Cl)no1,0,0.32884145,7778 -129879,Cc1ccc(C(=O)NNC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1,0,0.20025267,14258 -129883,C=CCn1c(SCc2ccc(F)cc2)nnc1-c1sc2nc(C)cc(C)c2c1N,0,0.6802637,1280 -129895,COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)n1C,0,0.24376126,11593 -129900,Cc1cc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)no1,0,0.36240193,6708 -129903,CN(C)/C=N/NC(=O)c1ccccc1Cl,0,0.23409529,12116 -129919,Cc1cc(C(=O)NNC(=O)c2cccc(Cl)c2)no1,0,0.18590896,15294 -129931,CC(C)(C)C(=O)O/N=C(\N)COc1cccc(Cl)c1,0,0.25076446,11207 -129938,Cc1csc2ncnc(NNC(=O)c3ccc(Cl)cc3)c12,0,0.5160478,3288 -129949,COc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.7963346,475 -129955,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccco1,0,0.5454941,2836 -129969,COC(=O)C1=C(Nc2ccccc2NC(=O)CCCC(=O)O)CSC1,0,0.12764768,19701 -129986,Cc1csc(C(=O)NN)c1N(C)C,0,0.2110591,13536 -129996,CCOC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F,0,0.22398593,12776 -130006,Cc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1,0,0.17080107,16393 -130008,O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.84845984,243 -130016,CC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1,0,0.5743767,2463 -130072,CNC(=O)NNC(=O)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.20002764,14279 -130079,COc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1,0,0.57264054,2490 -130085,Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1NS(C)(=O)=O,0,0.26392585,10525 -130090,COCCOC(=O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12850235,19625 -130097,COC(=O)c1sccc1NC(=S)Nc1ccc(C)cc1,0,0.2683661,10316 -130118,COc1ccc(Cc2nnc(Nc3c(C)cccc3C)o2)cc1OC,0,0.5354365,2974 -130121,Cc1ccc(Nc2nnc(-c3ccccc3N)o2)cc1C,0,0.73305225,886 -130136,CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccc(F)cc1,0,0.36302245,6695 -130164,OC(CNC1Cc2ccccc2C1)COc1ccc(F)cc1,0,0.46890825,4143 -130185,C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12,0,0.2250749,12695 -130206,Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12,1,0.9410145,31 -130221,CC(=O)CSc1cc(-c2ccccc2)nc2ncnn12,0,0.26019052,10700 -130222,CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1,0,0.11667508,20438 -130232,COc1cccc(OCc2ccc(Cl)cc2)c1C#N,0,0.5912255,2250 -130248,O=[N+]([O-])c1cnc2ccccn12,0,0.21419391,13360 -130279,O=C1CNC(=S)N1CCc1ccccc1Cl,0,0.22442342,12751 -130281,CSCC(O)Cn1ncc2ccccc2c1=O,0,0.17792566,15872 -130282,CC(=O)Nc1ccc2c(c1)CCCC2=O,0,0.2121724,13461 -130293,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl,0,0.21689656,13203 -130313,O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.6578855,1496 -130325,CS/C(=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.18008003,15737 -130376,O=C1/C(=C\c2ccsc2)N2CCC1CC2,0,0.35842943,6842 -130378,Cc1cc(Cl)ccc1NNC(N)=S,0,0.2881477,9342 -130381,O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1,0,0.20947957,13642 -130437,Clc1ccc(-c2nnnn2-c2ccc(Cl)cc2)cc1,0,0.56646097,2551 -130442,CCOC(=O)c1cn2nc(Oc3cccc(F)c3)ccc2n1,0,0.27395868,10016 -130444,Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1,1,0.61173666,1992 -130450,O=C1CC(C(F)(F)F)=NN1,0,0.15619007,17486 -130462,COC(=O)c1c(C)noc1-c1ccc(Cl)cc1,0,0.32827395,7795 -130487,O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Cl)cc1,0,0.39377072,5824 -130488,CC(C)c1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1,0,0.35884178,6827 -130509,COc1cccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.40029776,5650 -130526,Cc1ccc(C(=O)Oc2ccccc2N2CCOCC2)cc1,0,0.38540426,6048 -130530,O=C(NN1CC(=O)N(c2cc(Cl)cc(Cl)c2)CC1=O)c1sccc1Cl,0,0.3259263,7874 -130555,CSc1cccc(NC(=O)C(=O)NCc2ccccc2)c1,0,0.15635432,17473 -130590,CN(C)/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O,0,0.5022637,3528 -130603,O=C(Nc1ccc2c(c1)OCCO2)c1ccoc1,0,0.24915849,11308 -130607,CCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O,0,0.2147221,13338 -130618,Clc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.36305258,6694 -130619,Cc1ccc2nc(-c3cc(-c4ccccc4)no3)cn2c1,0,0.58875525,2275 -130633,C/C(=N\O)C(C)(C)Nc1ccc(Cl)cc1,0,0.3219989,8017 -130634,CCOC(=O)c1cn2nc(Oc3ccc(C)cc3)ccc2n1,0,0.33831903,7486 -130643,C=CCn1c(SCC(=O)NNC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1,0,0.261452,10644 -130650,Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccccc1,0,0.52336293,3172 -130670,CC(=O)/C(=C\N(C)C)Sc1ccc(Cl)cc1,0,0.39908877,5688 -130681,COC(OC)c1ccc(C#N)c(SCc2ccccc2)n1,0,0.298845,8919 -130692,FC(F)(F)Oc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.5296001,3074 -130693,NNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.25241622,11112 -130710,O=C(Oc1ccccc1N1CCOCC1)c1ccccc1,0,0.29204214,9175 -130723,Cc1csc2c(SCC(=O)NNC(=O)C(Cl)Cl)ncnc12,0,0.28973368,9273 -130728,O=C(Nc1ccno1)Nc1ccc(Cl)cc1Cl,0,0.29709136,8983 -130737,CC(C)(C)c1ccc(NC(=O)c2ccsc2)cc1,0,0.40164638,5599 -130740,CC(C)(C)NC(=S)NC1CC1,0,0.24926658,11304 -130751,Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1,0,0.2682978,10321 -130766,CCCNC(=O)NC(=O)c1cnccc1C(F)(F)F,0,0.12617812,19804 -130769,NC(=S)Nc1c(Cl)cccc1Cl,0,0.2780249,9827 -130770,COc1ccc(Br)c(C(=O)NC(C)(C)CO)c1,0,0.20352846,14021 -130774,CC(=O)/C(C=Nc1noc(C)c1Br)=C(\C)O,0,0.3098731,8481 -130782,Cc1cc(=O)[nH]n(CCO)c1=O,0,0.16700149,16659 -130787,CC(=O)Nc1nccc(-c2cc(-c3ccccc3)no2)n1,0,0.39367706,5827 -130795,CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1,0,0.25722286,10868 -130818,O=C(NNC(=O)c1csc(-c2cnccc2C(F)(F)F)n1)c1ccc(C(F)(F)F)cc1,0,0.43812904,4758 -130819,NC(=S)c1ncc(C(F)(F)F)cc1Cl,0,0.31484085,8307 -130825,Cc1nnsc1-c1c(C(=O)N2CCOCC2)c(C)nn1-c1ccccc1,0,0.35289186,7041 -130827,CC(=O)N1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1,0,0.088157624,22183 -130843,NC(=NC(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1,0,0.25440946,11000 -130864,COC(=O)c1cc(C)nc(Sc2ccccc2N)n1,0,0.38533026,6051 -130880,Fc1cc2[nH]cnc2cc1Cl,0,0.24286543,11646 -130882,Nc1ccc(Oc2c(Cl)cccc2Cl)nc1,0,0.5391587,2928 -130893,O=C(NC1CCCCC1)Oc1ccccc1,0,0.19370018,14728 -130901,Cc1cccc(Cl)c1NC(=S)NCCc1ccccn1,0,0.18485396,15369 -130925,Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.5513773,2747 -130928,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sccc1Cl,0,0.2868123,9406 -130953,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1ccccc1Cl,0,0.2779639,9834 -130962,Cc1cc(=O)n2c(n1)SCOC2,0,0.21800746,13128 -130988,CCOC(=O)CCSc1n[nH]c(=S)s1,0,0.17457373,16096 -131015,CC(C)(C)c1ccc(N2C(=O)CSC2c2cccnc2)cc1,1,0.25084978,11202 -131019,C#CCSc1nnnn1-c1cccc(Cl)c1,0,0.27981204,9733 -131039,COc1ccc(C(=O)NCc2csc(-c3cccs3)n2)cc1,0,0.30500335,8670 -131088,CC(=O)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.39399385,5822 -131092,Cc1ccc(NC(=O)NC(=O)c2cnccc2C(F)(F)F)c(C)c1,0,0.21052644,13570 -131105,Cc1nc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,0,0.39715043,5736 -131107,Cc1nc(C(=O)NCC(=O)c2ccccc2)c(C(F)(F)F)o1,0,0.19648413,14508 -131131,CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1N(C)C,0,0.56861097,2530 -131158,Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1,0,0.16634248,16714 -131165,C#CC1CCCCC1NC(=O)Nc1cnccc1C(F)(F)F,0,0.13632722,19060 -131178,Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1,0,0.5010252,3550 -131180,COc1ccc(N=C2SCC(c3ccc([N+](=O)[O-])cc3)=NN2CCO)cc1,0,0.68455744,1252 -131181,O=[N+]([O-])c1ccc(C2=NN(CCO)C(=Nc3ccc(OC(F)(F)F)cc3)SC2)cc1,0,0.765063,658 -131196,N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccccc1Cl,0,0.3216396,8034 -131238,COc1ccc(NC(=O)Nc2c(C)noc2-c2ccccc2)cc1,0,0.5007213,3553 -131260,CC(=O)N1CSCC1C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.098235756,21643 -131262,Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1,0,0.2893225,9293 -131284,O=C(O)CC1(CC(=O)Nc2ccc(F)cc2F)CCCCC1,0,0.091212004,22012 -131292,Cc1nc(/C(N)=N/OC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1,0,0.38030234,6192 -131318,O=C(O)c1ccccc1C(=O)NCC(O)c1ccccc1,0,0.06217785,23155 -131352,Cc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1,0,0.5928859,2226 -131358,NS(=O)(=O)c1cccc(NC(=O)c2cccnc2Oc2ccccc2)c1,0,0.23073253,12348 -131364,COc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1OC,0,0.08416513,22366 -131377,N/C(=N\NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1,0,0.28536013,9475 -131397,CNS(=O)(=O)c1cc(Br)ccc1S(=O)c1ccccc1C(=O)O,0,0.12123959,20117 -131399,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1Cl,0,0.4066835,5469 -131414,O=C(O)COCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.085490584,22300 -131421,O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(=O)O)c1,0,0.19271588,14804 -131424,CCCCCCN=C(C)c1ccccc1O,0,0.46259877,4249 -131434,O=C1NCCCCC1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.08441572,22354 -131482,CC1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC(C)O1,0,0.15876678,17268 -131491,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.35387164,7008 -131507,CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1,0,0.60063344,2125 -131513,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC,0,0.3631515,6691 -131517,FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1,0,0.31094727,8453 -131523,Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1,1,0.5641757,2580 -131539,O=S(=O)(c1cc(Cl)sc1Cl)N1CCCC1,0,0.32196787,8019 -131558,CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1,0,0.22421294,12766 -131604,CCOC(=O)Cc1csc(NC(=O)CC(C)(C)CC(=O)O)n1,0,0.08121991,22509 -131610,O=C(O)CCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.16212285,17008 -131613,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C)o1,0,0.10912376,20932 -131617,Oc1ccccc1/C=N/NC(=S)NC1CC2CCC1C2,0,0.57289875,2485 -131629,O=S(=O)(c1c(Cl)sc(Cl)c1Br)N1CCCC1,0,0.4068479,5466 -131636,COc1cccc(C(c2c(N)[nH]c(=S)[nH]c2=O)c2c(N)[nH]c(=S)[nH]c2=O)c1,0,0.48473608,3862 -131644,O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)c1ccco1,0,0.77565426,582 -131648,Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3)nc12,0,0.6736398,1357 -131662,CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.21077801,13558 -131666,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1,0,0.38515478,6055 -131722,CCOC(=O)c1ccc(NC(=S)NNC(C)(C)C)cc1,0,0.34760994,7180 -131757,Cc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2,0,0.4239743,5052 -131790,O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.75849503,704 -131807,N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccc(Cl)cc1,0,0.42559922,5028 -131815,Nc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.22423288,12764 -131820,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1,0,0.20928466,13659 -131821,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O,1,0.45701244,4352 -131825,N#Cc1cccc(C#N)c1Oc1ccc(N)cc1,0,0.6107209,2003 -131834,Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1Cl,0,0.5115676,3357 -131837,N/C(=N\OC(=O)Nc1ccccc1)c1ccno1,0,0.16655698,16697 -131840,Cc1ccc(N2CC(=O)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1,0,0.4071773,5457 -131844,O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl,0,0.68673676,1234 -131857,CNC(=S)NNC(=O)c1ccc(N(C)C)cc1,0,0.13470577,19180 -131862,Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.232463,12216 -131880,Cc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1,0,0.3530507,7036 -131882,CS(=O)(=O)NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,0,0.16141862,17064 -131903,O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1cccc(Cl)c1,1,0.69416386,1187 -131912,COC(C[C@H](O)C[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.17803463,15866 -131919,COC(C[C@H](O)[C@@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.15727131,17392 -131940,COC(C[C@@H](O)[C@@H](C)[C@H](O)COCc1ccccc1)OC,0,0.15727131,17393 -131945,COC(C[C@@H](O)C[C@@H](O)COCc1ccccc1)OC,0,0.19048151,14962 -131949,NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.22189741,12900 -131953,COC(C[C@H]1O[C@H]1[C@H](O)COCc1ccccc1)OC,0,0.1578606,17341 -131958,COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.16641395,16705 -131960,O=C(NC(=O)c1ccccc1O)c1ccc(C(F)(F)F)cc1,0,0.38037547,6190 -131963,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1,0,0.15115856,17893 -131975,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2cccc(C(F)(F)F)c2)N(C)C31,0,0.352295,7052 -131980,COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1,0,0.8740011,155 -131992,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)o1,0,0.32845974,7789 -132009,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2F)=NO1,0,0.7935293,487 -132013,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.6443967,1627 -132022,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4ccccc43)C21,0,0.2175306,13158 -132043,CNC(=O)c1nc(C)c(C2(C)CC(c3cccc([N+](=O)[O-])c3)=NO2)s1,0,0.53507006,2978 -132075,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.23744401,11947 -132081,C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20579864,13869 -132136,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.30785426,8561 -132143,COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2cc(OC)c(OC)c(OC)c2)cc1,0,0.33682483,7535 -132147,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c32)cc1,0,0.50053304,3558 -132154,COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC,0,0.34741926,7190 -132156,COc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.5143766,3319 -132157,COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.42243257,5085 -132184,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.51326954,3343 -132187,COc1cc(O)c(C(CC(=O)N2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.48924407,3775 -132192,COc1cc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.21039705,13579 -132195,COc1cc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.50410765,3492 -132197,CCCN1CCC(=O)N(CCSc2ccc(NC(C)=O)cc2)CC1,0,0.18356287,15482 -132203,COc1cc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.3899379,5929 -132206,COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(O)cc(OC)cc2OC)cc1,0,0.20396368,13992 -132212,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.28459597,9500 -132214,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(-c2ccc(N(C)C)cc2)c1,0,0.7197883,999 -132219,CC(=O)c1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.5786394,2413 -132236,COc1ccc(C2/C=C\CNCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.45262003,4447 -132277,COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC,0,0.44828284,4555 -132283,CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.44221747,4674 -132287,COc1ccc([C@H]2[C@@H]3C=CCC[C@@]3(C)C(=O)N2Cc2ccccc2)cc1Cl,0,0.5902072,2259 -132309,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.33279723,7663 -132325,COc1cc(O)c(C(CCN2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.5388538,2935 -132360,COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1,1,0.7209541,983 -132391,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(F)cc1,0,0.14111537,18681 -132397,CN(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.6647351,1437 -132409,C=C1CCN([C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)S(=O)(=O)c2ccccc21,0,0.08965049,22096 -132410,C=C1CCN([C@H](C(=O)NCc2ccco2)C(C)C)S(=O)(=O)c2ccccc21,0,0.10231973,21390 -132415,O=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1,0,0.1672519,16643 -132416,CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1,0,0.26508707,10467 -132433,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(Cl)cc1,0,0.20173582,14142 -132467,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1,0,0.21752347,13159 -132481,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C,0,0.23012175,12391 -132483,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)CC1,0,0.13810565,18914 -132491,FCCN(CCF)c1cccc(Cl)c1,0,0.28643882,9418 -132499,CCOC(=O)c1c[nH][nH]c1=O,0,0.14474043,18368 -132532,Cc1cccc(C)c1OCC(C)N,0,0.24238642,11670 -132554,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.36024526,6779 -132556,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C,0,0.615544,1945 -132563,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.33921748,7440 -132564,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,1,0.70829946,1075 -132590,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.1368151,19024 -132594,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0,0.38828814,5969 -132602,Clc1ccc(Cl)cc1,0,0.38086188,6177 -132620,O=[N+]([O-])OC1CO[C@H]2C(O[N+](=O)[O-])COC12,0,0.17158172,16337 -132624,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.15048063,17945 -132626,NCCc1cc(O)c(O)cc1O,0,0.2187031,13085 -132628,C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO,0,0.13093148,19464 -132640,CC(C)NNC(=O)c1ccncc1,0,0.11792727,20357 -132648,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCOC6CC(=O)N2C1C6[C@@H]5C[C@@H]43,0,0.29387268,9111 -132659,O=C([O-])P(=O)([O-])[O-],0,0.1535363,17699 -132660,C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-])c1ccccc1,0,0.1703032,16426 -132668,O=C(O)c1cc(=O)c2ccccc2o1,0,0.11586485,20493 -132680,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,1,0.77159566,614 -132687,CCOC(N)=O,0,0.16292608,16935 -132697,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,0,0.20079224,14216 -132741,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,0,0.08585773,22287 -132751,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0,0.44164273,4688 -132755,CC(C)CC(CN)CC(=O)O,0,0.20188951,14127 -132758,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0,0.5629569,2590 -132768,C[C@@H]1CCC2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,0,0.33264768,7668 -132783,OCC1O[C@H](Oc2ccc(O)cc2)C(O)C(O)C1O,0,0.33602566,7556 -132808,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0,0.38600898,6036 -132832,CNC[C@H](O)c1cccc(O)c1,0,0.18866664,15084 -132837,N[C@H](CC(=O)O)C(=O)O,0,0.117347546,20396 -132843,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)C4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.15171568,17846 -132847,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0,0.33266228,7666 -132883,CS(=O)(=O)OCCCCOS(C)(=O)=O,0,0.20404668,13987 -132889,O=C(O)Cc1cccc2ccccc12,0,0.12673417,19761 -132891,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.5165591,3282 -132896,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,0,0.8730794,160 -132899,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1,0.6506981,1563 -132903,O=C(O)C(Cl)Cl,0,0.2840178,9523 -132909,CCC(C)(C)c1ccc(O)cc1,0,0.42486072,5034 -132911,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,0,0.23340836,12162 -132927,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0,0.21877536,13081 -132942,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0,0.6797516,1285 -132954,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.49247903,3716 -132955,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5,0,0.34854516,7150 -132964,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0,0.5006117,3556 -132971,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0,0.16403277,16857 -132998,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,1,0.586457,2301 -133008,CCCCCCCCCCCCCCCC(=O)OC(C)C,0,0.21473902,13336 -133032,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0,0.4056791,5493 -133039,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0.077173166,22683 -133042,NC(=S)N/N=C/c1cccnc1,0,0.20132853,14167 -133061,Cn1c(O)c(N=NC(N)=S)c2ccccc21,0,0.24667361,11436 -133064,NCCCCC(N)C(=O)O,0,0.15746617,17380 -133065,CCCCCCCCCCCC(=O)OCC(O)CO,0,0.100078,21529 -133127,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.20775358,13740 -133160,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0,0.17372091,16171 -133172,OCC(O)CO,0,0.17915381,15799 -133175,O=C/C=C/c1ccccc1,0,0.5817421,2366 -133186,Oc1ccc(Cl)c2cccnc12,0,0.60614914,2064 -133209,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,1,0.758041,711 -133212,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O,0,0.21604982,13269 -133220,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0,0.26022696,10696 -133226,C[C@H]1OC(OC2C(O)[C@@H](O)C(OC3C(O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)C(O)C1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)C1O,0,0.18811165,15118 -133238,CCCCCCCCCCCCCCCCCCO,0,0.4781324,3969 -133244,COC(=O)c1ccc(O)cc1,0,0.2162275,13255 -133250,Cc1cc(O)c(C(C)C)cc1Cl,0,0.38579962,6041 -133268,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0,0.4044925,5518 -133285,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0,0.5690298,2524 -133298,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0,0.24305496,11632 -133300,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0,0.14728276,18158 -133312,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.12746073,19712 -133328,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,0,0.85048026,235 -133338,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,0,0.32825795,7796 -133388,CC(Cc1ccccc1)N(C)C,0,0.17477109,16079 -133420,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,0,0.44345802,4651 -133460,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,0,0.7392807,842 -133462,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,0,0.6068624,2058 -133469,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,0,0.23553047,12039 -133471,COc1ccc(C(=O)/C(Br)=C/C(=O)O)cc1,1,0.40529826,5498 -133481,O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,0,0.4513264,4480 -133501,CCN1CCCC1=O,0,0.15205239,17818 -133511,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.3057568,8637 -133530,COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.50708723,3439 -133538,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.1311134,19448 -133575,CCOC(=O)c1cccc(N)c1,0,0.24568403,11504 -133579,CCN(CC)C(=O)c1cccnc1,0,0.089594014,22099 -133595,OC/C=C/c1ccccc1,0,0.3009066,8827 -133615,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.25026846,11238 -133621,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,1,0.28771886,9361 -133623,Cc1ccc(Cl)c(O)c1,0,0.31371805,8347 -133633,CC(=O)Oc1ccc(C)cc1,0,0.24063823,11773 -133676,CCN(CC)C(=S)S,0,0.12183047,20079 -133702,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1,0,0.29334462,9130 -133706,O=C(O)c1ccc(-c2ccccc2Cl)o1,0,0.20279993,14072 -133813,COc1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1,0,0.21719919,13179 -133835,O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1F,0,0.1793808,15785 -133838,C/C(N)=C(/C#N)C(=O)COc1ncnc2ccc(Br)cc12,0,0.3809368,6174 -133854,Cc1cc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)no1,0,0.06521806,23069 -133870,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(C#N)cc2)c1,0,0.2836281,9539 -133873,C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O,0,0.38872135,5956 -133899,Cc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1,0,0.3824471,6121 -133905,COCCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(N)=O)c1C,0,0.19408295,14701 -133911,OC12CCCCC1C(c1ccccc1)NCC2,0,0.26187578,10617 -133913,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccn3C)CC2)cc1,0,0.11723365,20404 -133931,CCC1CCCCN1C(=O)Cn1c(=O)oc2ccccc21,0,0.123030454,19982 -133940,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1Cl,0,0.16758719,16618 -133941,Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)NC(N)=O,0,0.17188966,16313 -133967,Cc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,0,0.0823351,22468 -133993,CNCCCc1[nH]nc(N)c1C#N,0,0.19793594,14418 -133998,CCS(=O)(=O)/N=C(\N)c1ccccc1,0,0.17882475,15814 -134000,CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O,0,0.16912559,16502 -134027,COc1cc(Cl)c(C)cc1NC(=O)COc1cc(C)nc(C(C)C)n1,0,0.5238893,3161 -134035,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)cc1OC,0,0.13872305,18861 -134051,Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1,0,0.26650107,10404 -134068,COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.35441697,6984 -134075,Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.25333554,11059 -134086,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.14898686,18042 -134087,Cc1cc2ncn(-c3ncnc4sc(C)c(C)c34)c2cc1C,0,0.7610867,687 -134098,CC(C)CC(=O)Nc1ccccc1N1CCOCC1,0,0.1887327,15078 -134112,COC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)s1,0,0.2699702,10235 -134122,CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N,0,0.19051678,14957 -134163,Cc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1,0,0.7391215,843 -134166,CCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.16836554,16570 -134173,COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.111437425,20786 -134174,Cc1ccccc1CSCC(=O)NC(=O)NC(C)(C)C,0,0.16981371,16462 -134177,NC(=O)N1CC(O)CC1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.1773815,15910 -134202,C1=CCC(/C=N/n2cnnc2)CC1,0,0.33692196,7530 -134210,CC(=O)c1ccc(-n2nncc2C)cc1,0,0.23912412,11845 -134250,CC(C)(CNC(=O)c1cc2ccccc2o1)N1CCOCC1,0,0.15816185,17306 -134259,Cc1ccccc1NC(=O)CSc1nnnn1C,0,0.13775814,18937 -134275,COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.27743447,9853 -134276,CC(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.13791326,18925 -134281,CC1CCCC(C)N1C(=O)COc1ccc(-c2nnco2)cc1,0,0.1524279,17790 -134287,CCCCNC(=O)Nc1ccon1,0,0.14682037,18197 -134293,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.10261647,21358 -134297,CCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.10108862,21464 -134309,CC1CC1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.15654752,17456 -134316,Cc1ccccc1-n1c(C)nnc1SCC(=O)NCC1CCCO1,0,0.09818645,21650 -134324,Cc1ccnc(SCC(=O)O)n1,0,0.15530927,17549 -134333,COc1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.33978572,7418 -134335,COc1ccccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2546103,10982 -134336,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.16333525,16906 -134345,O=C(CSc1n[nH]c(-c2ccccc2Br)n1)NC(=O)NCc1ccco1,0,0.21050844,13572 -134382,CCOc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,0,0.40488172,5506 -134395,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21,0,0.31505802,8302 -134396,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1,0,0.13970476,18788 -134409,NC(=O)c1c(N)sc2c1CCCCC2,0,0.33044377,7737 -134450,CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.42576382,5025 -134466,COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)c(OC)c1,0,0.30057907,8841 -134489,CCCn1c(C)cc(C(=O)COc2ncnc3sccc23)c1C,0,0.50539815,3467 -134493,O=C(O)c1ccccc1OCCOc1ccccc1,0,0.19066983,14949 -134513,Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.50547934,3464 -134514,COc1ccc(NS(=O)(=O)c2ccc(N)c(C(=O)O)c2)cc1,0,0.0914346,22006 -134571,CC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1,0,0.13843396,18884 -134584,O=C(NCCCn1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.13228555,19355 -134591,O=C1OCCC1Sc1nc2cc(Cl)ccc2s1,0,0.43404153,4848 -134598,CS/C(=N\S(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1,0,0.20620395,13844 -134602,O=C(COc1ncnc2ccccc12)c1ccc2c(c1)OCCO2,0,0.609963,2020 -134608,Cc1c(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)oc2ccccc12,0,0.5698339,2514 -134617,COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1,1,0.94958586,18 -134627,Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1,0,0.32053524,8081 -134658,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(CC)(c3ccccc3)C2=O)c1C,0,0.23147656,12294 -134665,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.104588486,21232 -134694,O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1,0,0.25373575,11039 -134711,Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C,0,0.3067957,8606 -134724,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1O,0,0.1336266,19253 -134729,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O,0,0.117952,20354 -134730,NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.123533145,19955 -134750,CN(C(=O)COC(=O)COc1ccccc1F)C1CCS(=O)(=O)C1,0,0.02977291,23538 -134751,COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.12021317,20193 -134760,Cc1[nH]nc2c1C(c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2,0,0.39879796,5694 -134825,CN(C)/C=N/c1c(C#N)cnn1-c1ccc(C(F)(F)F)cn1,1,0.22837707,12496 -134828,O=S(=O)(Nc1ccncc1)c1ccccc1,0,0.1950054,14618 -134831,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F,0,0.098548554,21626 -134865,Cc1nccn1-c1ccc(C(F)(F)F)cc1NC=O,0,0.46100697,4288 -134882,O=C(CN1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11582571,20496 -134885,Cc1sc2ncnc(SC(C)C#N)c2c1C,0,0.48844072,3793 -134951,COc1ccc(CNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14253473,18562 -134966,C=CCn1c(-c2ccc(Cl)cc2)c[nH]c1=S,0,0.3039172,8714 -134971,c1ccc(-n2nnnc2N2CCOCC2)cc1,0,0.17473999,16081 -135035,Cc1c(NC(=O)c2c(F)cccc2F)c(=O)n(-c2ccccc2)n1C,0,0.07443351,22762 -135039,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,0,0.14209622,18601 -135055,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,0,0.17760654,15897 -135157,C=CCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1,0,0.39159217,5882 -135158,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccccc1OC(F)F,0,0.17843093,15843 -135214,CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.1992815,14325 -135224,O=C(COC(=O)c1ccccc1)NCC1CCCO1,0,0.10497801,21201 -135245,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,0,0.09266099,21942 -135271,COc1cccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)c1,0,0.34462193,7274 -135272,Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1CC1CCCO1,0,0.4655221,4196 -135326,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14485916,18356 -135330,Cc1cc(C)n2nc(C(=O)OCCOc3cccc(Br)c3)nc2n1,0,0.17573743,16019 -135343,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccs1,0,0.28204167,9622 -135387,CCO/C=C/C(O)(CNC(=O)COc1ccccc1F)C(F)(F)F,0,0.34806877,7166 -135395,O=C(COc1ncnc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.34103608,7373 -135445,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,0,0.4524033,4453 -135449,CC(C)C1(C)C(=O)N=C2c3ccccc3C(=O)N21,0,0.34764457,7179 -135478,Cc1cccc(C(C)C)c1NC(=O)CSc1ncn[nH]1,0,0.17260689,16259 -135484,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.092889376,21931 -135489,CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.105165094,21195 -135504,COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C,0,0.1416012,18642 -135514,COc1ccc(O)c(C(=O)c2cnc3onc(C(C)C)c3c2)c1,0,0.506869,3444 -135515,COc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cn1,0,0.1688762,16519 -135517,NC(=O)c1ccsc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.09424881,21849 -135524,CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.38002527,6198 -135530,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C,0,0.16036901,17138 -135553,COC(=O)c1ccc(C)c(NC(=O)Cc2coc3cc(OC)ccc23)c1,0,0.38198063,6137 -135591,O=C(Nc1nccs1)c1ccc(Br)o1,0,0.18686076,15214 -135596,CC(Sc1nnnn1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12928618,19567 -135598,O=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.1355603,19128 -135602,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)cc1,0,0.1579011,17336 -135607,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(Cl)cc3)nnc12,0,0.4477872,4571 -135624,Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1,0,0.50811386,3423 -135637,N#CCCn1cnc2ccccc21,0,0.22715399,12568 -135657,CCc1nc2ccccc2c(C(=O)OC2CCOC2=O)c1C,0,0.32736027,7830 -135679,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2N)no1,0,0.09034767,22063 -135680,CCc1n[nH]c2c1/C(=N/O)CCC2,0,0.34101456,7375 -135686,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC3CCCO3)c2)c1,0,0.36556312,6599 -135693,Nc1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl,0,0.18336616,15498 -135695,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.42297283,5074 -135715,COc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1,0,0.13397238,19224 -135722,COCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(Cl)ccc2c1=O,0,0.41079766,5368 -135730,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.116921514,20424 -135820,Cc1ccc(C)c(OCC(O)CN2CCC(C)CC2)c1C,0,0.36539254,6605 -135822,COc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1OC,0,0.2862593,9429 -135830,CCOc1ccc(NC(N)=O)cc1,0,0.192958,14792 -135876,Cc1nnc(NC(=O)c2ccccc2Br)s1,0,0.11640168,20453 -135886,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1,1,0.7205336,989 -135941,CCCn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,0,0.1313435,19428 -135942,COc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1,0,0.8148295,383 -135996,CN=c1scc(C)n1/N=C/c1ccc(O)cc1,0,0.39007434,5924 -135999,Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1,0,0.26446104,10495 -136035,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1,0,0.6064905,2061 -136050,COC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.19629127,14522 -136069,CC(C)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.16224462,16994 -136094,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1C(=O)c1ccc(Cl)cc1,0,0.30507,8665 -136114,CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OCC,0,0.17717317,15925 -136130,CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.56086105,2618 -136138,COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1,0,0.34443712,7281 -136140,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.1046319,21229 -136171,NC1=NC(c2ccc(Br)cc2)n2c(nc3ccccc32)N1,0,0.68509156,1249 -136177,COC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1,0,0.22672507,12599 -136179,Cc1c(Cl)cccc1-n1ccnc1SCC(=O)O,0,0.13703902,19000 -136191,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1,1,0.9531949,15 -136224,COc1cccc(C(=O)Nc2ccc(C)cc2)c1,0,0.31788152,8176 -136235,COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.41647807,5234 -136249,c1ccc(-n2nnnc2SCc2cn3cccnc3n2)cc1,0,0.15256111,17779 -136269,CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1,0,0.2537287,11040 -136338,O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.15349364,17702 -136371,CN=c1scc(C)n1/N=C/c1ccc(O)cc1O,0,0.50945944,3394 -136375,NC(=S)c1ccc(C(N)=S)o1,0,0.2255334,12668 -136379,CCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.1052181,21188 -136389,CC(=O)NCCC(=O)OCC(=O)c1cc(C)c(C)cc1C,0,0.14236721,18573 -136442,Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1,0,0.5735349,2477 -136461,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1,0,0.6033337,2093 -136480,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.16858537,16542 -136483,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1,0,0.14774872,18132 -136518,CC(C(=O)NC1=NCCS1)N1C(=O)C2CC=CCC2C1=O,0,0.09925289,21577 -136530,CCCn1c(SCC(=O)/C(C#N)=C(\C)N)n[nH]c1=O,0,0.09332484,21900 -136535,Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(C)o1,0,0.114731304,20568 -136559,CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.40392417,5531 -136572,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.19354104,14739 -136589,CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.35799325,6854 -136604,COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C,0,0.29050902,9229 -136666,C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1,0,0.7115925,1047 -136723,O=C(CN1C(=O)CCC1=O)Nc1ccc(Br)cc1,0,0.10672175,21085 -136726,O=C1c2ccccc2C(=O)N1CCSc1nncs1,0,0.2465577,11446 -136728,Brc1ccc(-c2nc3ccccc3s2)s1,0,0.64279544,1646 -136734,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2ccccc2)CC1,0,0.18264121,15551 -136759,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.100397214,21505 -136761,Cc1sc2ncn3c(C)nnc3c2c1C,0,0.23393548,12127 -136820,CCSc1nnc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)s1,0,0.25656903,10904 -136824,CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1,0,0.101594664,21434 -136828,CN1/C(=C\C(=O)COC(=O)C2COc3ccccc3O2)C(C)(C)c2ccccc21,0,0.45080364,4487 -136833,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)C1,0,0.18693002,15207 -136866,Oc1oc(-c2ccco2)nc1C=Nc1ccccc1,0,0.40468872,5512 -136878,CCOc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.1875207,15160 -136882,CC(C)(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,0,0.20111106,14189 -136884,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1,0,0.52031255,3225 -136893,CCN(CC)C(=O)c1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C,0,0.28337243,9556 -136919,CC(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.11585551,20494 -136922,CCOP(=S)(OCC)c1ccc(N(C)C)cc1,0,0.2579457,10826 -136923,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)CCC2,1,0.25649098,10907 -136942,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09569542,21782 -136947,Brc1[nH]nc2ccccc12,0,0.29671997,9001 -136986,O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCO2,0,0.10389124,21290 -137056,O=C(O)Cn1cnc2scc(-c3cccs3)c2c1=O,0,0.23803467,11910 -137106,O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1,0,0.23574597,12032 -137112,O=C(COC(=O)C1CCC1)NCc1ccccc1Cl,0,0.10083778,21480 -137120,CCn1c(N)nc2ccccc21,0,0.26963395,10258 -137160,O=C(COC(=O)c1ccco1)Nc1cccc(Br)c1,0,0.14872843,18060 -137187,N#Cc1cnn(-c2ccccc2)c1N,0,0.24269755,11658 -137188,COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1,0,0.36072278,6766 -137190,Cc1c(NC(=O)C(C)N2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C,0,0.07332356,22805 -137197,CN(C)C(=O)c1nc(C#N)c(N(C)C)o1,0,0.19589026,14554 -137203,Cc1csc(NC(=O)c2cnccn2)n1,0,0.21932904,13048 -137268,CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(F)cc1,0,0.26319972,10560 -137278,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1,1,0.47763744,3981 -137302,CC(C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O,0,0.12022723,20190 -137303,Cc1ccc(-c2nc(C#N)c(NCCc3ccccn3)o2)cc1,0,0.34136784,7362 -137310,CC1CN(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)CC(C)O1,0,0.07636771,22704 -137316,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,0,0.05224384,23369 -137328,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2,0,0.246657,11438 -137354,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1,0,0.22135252,12933 -137377,CCn1nc(C(=O)OCC(=O)N2c3ccccc3CC2C)c2ccccc2c1=O,0,0.19672717,14486 -137382,COC(=O)c1ccc(-c2nc(O)c3cnccn23)cc1,0,0.31098294,8452 -137388,C=CCn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2,0,0.33990756,7415 -137402,CCc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1,0,0.13912445,18837 -137415,CCc1ccc(CNCc2cccnc2)cc1,0,0.24411388,11576 -137421,CCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCCCC1,0,0.15659784,17452 -137453,O=C(CSc1ccccc1)NCCCN1CCOCC1,0,0.10924801,20923 -137463,Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1,0,0.6158297,1940 -137475,O=S(=O)(c1ccc(SCCO)nc1)N1CCCC1,0,0.17920966,15796 -137505,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)CC(C)O1,0,0.077297315,22679 -137512,COc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O,0,0.2645312,10490 -137523,O=C(O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.4732361,4058 -137550,COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl,0,0.2143361,13355 -137575,CCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.12746753,19711 -137612,COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC,0,0.3352785,7585 -137620,COc1ccccc1OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C,0,0.08678867,22250 -137622,CCCc1cc(=O)[nH]c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1,0,0.036092833,23517 -137645,COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1,0,0.61439604,1962 -137648,COc1ccc(NC(=O)CSc2ccccn2)cc1OC,0,0.13187316,19381 -137659,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1,0,0.1871062,15196 -137696,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)o1,0,0.35647708,6908 -137717,c1ccc(-n2cnnc2SCc2cn3ccccc3n2)cc1,0,0.31509727,8300 -137726,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccncc1,0,0.122040056,20051 -137728,Cc1ccc2nc(SCC(=O)N3CCCC3)[nH]c2c1,0,0.15868859,17275 -137732,CCOC(=O)c1ccccc1NC(=O)CSc1nccn1C,0,0.11195153,20749 -137739,Cc1ccc2cccc(Oc3nnnn3-c3ccccc3)c2n1,0,0.63188875,1756 -137746,CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(C)c1=O,0,0.23695877,11964 -137758,CC1CCCCC1NC(=O)CSc1nncs1,0,0.14161453,18640 -137816,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl,0,0.48519814,3859 -137847,Cc1cc(C)n(CCCNCC(O)c2ccccc2)n1,0,0.15800016,17323 -137855,Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1,0,0.38767186,5991 -137898,CCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.16927966,16491 -137926,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1,0,0.1499141,17984 -137938,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.48850164,3789 -137982,COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1,0,0.20898767,13678 -138015,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C,0,0.49441153,3681 -138017,Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C,0,0.41501194,5271 -138045,Cc1nc2sc3c(c2c(=O)o1)CCCC3,0,0.55685455,2683 -138085,COc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1,0,0.1456092,18297 -138093,Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.16916913,16498 -138103,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1F,0,0.28075776,9694 -138145,[O-]/[N+](=C\c1ccncc1)c1ccccc1,0,0.30929184,8503 -138227,Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.0987401,21612 -138233,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1,0,0.07805188,22660 -138271,NC(CSC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.32675162,7846 -138274,COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1,0,0.52893686,3087 -138283,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCC1CCCO1,0,0.045284677,23448 -138289,CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.069691785,22938 -138298,Cc1nn2cc(-c3ccccc3)nc2s1,0,0.17694901,15943 -138335,c1cncc(C2Nc3ccccc3-c3nc4ccccc4n32)c1,0,0.53243357,3027 -138343,Cc1nc(NC(=O)CN2CCOCC2)sc1-c1ccccc1,0,0.3278712,7813 -138360,C/C(N)=C(/C#N)C(=O)CSc1nnc(NC(C)C)s1,0,0.2616087,10633 -138434,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CCOc1ccccc1,0,0.42954022,4948 -138484,CC(C(=O)Nc1nc2ccccc2[nH]1)N1C(=O)C2CC=CCC2C1=O,0,0.22446887,12745 -138487,CCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.41086018,5366 -138493,Cc1ccc(/C(COc2ccccc2O)=N\O)cc1,0,0.46357256,4228 -138494,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.061759464,23164 -138502,N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1,0,0.3282488,7799 -138532,CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21,0,0.8880315,114 -138549,Cn1cnnc1SCNC(=O)C(F)(F)F,0,0.15443996,17620 -138555,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.23043732,12366 -138565,CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1csc(C)n1,0,0.37835413,6237 -138578,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cn1,0,0.1154711,20519 -138600,CCOC(=O)c1[nH]nc(-c2c(O)cc(C)cc2O)c1-c1csc(C)n1,0,0.6826067,1264 -138671,O=C1NCCN1Cc1cccc(Cl)c1,0,0.21833698,13109 -138704,CCOc1ccc2nc(C)cc(C(=O)O)c2c1,0,0.20301808,14056 -138710,CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O,0,0.43374503,4855 -138715,CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.12624358,19795 -138730,COc1cccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)c1,0,0.3418562,7346 -138742,O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.11868601,20302 -138757,CCOc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OCC,0,0.48784545,3805 -138778,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc4C3)cc2s1,0,0.22993888,12402 -138811,CCN1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.31832105,8165 -138837,COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.18188047,15613 -138840,COc1ccccc1-c1cc(C(=O)Nc2ccccc2SC)no1,0,0.4514986,4474 -138845,COc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl,0,0.09570236,21780 -138848,CC1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,0,0.18802986,15121 -138857,O=C(CCN1C(=O)COc2ccccc21)N1CCC2(CC1)OCCO2,0,0.1031961,21324 -138888,CC(C)c1nnc(NC(=O)CCCC(=O)O)s1,0,0.09021955,22068 -138915,CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O,0,0.21186323,13471 -138936,Cc1nn(CC(C)C)c(=S)[nH]c1=O,0,0.17463116,16094 -138956,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n1C,0,0.52215177,3193 -138966,CC(C)(C)n1nc2c(c1NC(=O)c1ccco1)CS(=O)C2,0,0.17082146,16392 -138970,Fc1ccc2nc(N3CCCCC3)sc2c1,0,0.37025,6469 -138991,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.17467883,16089 -139000,Cc1ccc(CN2C(=O)CCC2C(=O)NCCN(CC(C)C)CC(C)C)cc1,0,0.093409464,21893 -139002,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCC1,0,0.071576655,22873 -139027,Cc1nc2sc(C(c3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.45310056,4434 -139028,CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3C)oc2C)CC1,0,0.16369596,16883 -139032,CCOC(=O)C1CCN(Cc2cnc(NC(=O)OC)s2)CC1,0,0.18217061,15592 -139058,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.44175664,4685 -139072,O=C(NC1CCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.109338716,20916 -139073,COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccs2)c1,0,0.10488589,21206 -139086,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cccc(F)c1,0,0.3146008,8313 -139090,COc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.08040599,22555 -139100,CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1,0,0.24648827,11455 -139120,O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)n1)c1ccc(Br)o1,0,0.5448366,2844 -139151,CSc1ccc(/C=N/n2nnnc2N)cc1,0,0.19654545,14501 -139152,Cc1nc(CCNC(=O)Cc2ccccc2)cs1,0,0.060877007,23187 -139159,O=C(c1noc2c1CCCC2)N1CCOCC1,0,0.050821677,23387 -139190,COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,1,0.39342403,5835 -139198,Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.1516688,17849 -139248,COc1cc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc(OC)c1OC,0,0.27179247,10133 -139258,Cc1cc(=O)c2ccccc2s1,0,0.3791786,6213 -139262,CCOC(=O)c1cnc2nc(C)[nH]n2c1=O,0,0.114324726,20602 -139271,CCCCCC1CCC(C(=O)O)CC1,0,0.3244444,7932 -139275,COc1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.38333553,6099 -139279,CC1(C)OC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)O1,0,0.37072837,6455 -139281,COc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.25188053,11148 -139282,Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,0,0.102440655,21380 -139291,COC(=O)c1c(C)nc2ccccc2c1C(=O)O,0,0.11045583,20854 -139293,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCN(Cc2ccccc2)CC1,0,0.109879635,20891 -139306,Cc1ccc(Cn2c(CN3CC(C)OC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.22165397,12917 -139319,O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O,0,0.69229543,1202 -139333,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1,0,0.10664098,21093 -139345,O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)N1CCOCC1,0,0.15579942,17520 -139353,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.12083691,20137 -139400,COC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.24602465,11483 -139412,CCOc1ccccc1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.15877534,17267 -139422,COc1cccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)c1,0,0.1278425,19678 -139435,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)n2)cc1,0,0.7253636,939 -139462,COc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1,0,0.110423505,20856 -139488,COc1ccc(C2C(C(=O)N3CCCCC3)c3ccccc3C(=O)N2C)cc1,1,0.2986626,8925 -139507,COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N,0,0.19653443,14503 -139513,Cc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C,0,0.15416862,17648 -139520,COc1ccc(CNC(=O)C2CC(c3ccc(OC)cc3)=NO2)cc1,1,0.6653469,1432 -139523,CCOCCCNC(=O)C(NC(=O)CC1NC(=O)NC1=O)c1ccc(Cl)cc1,0,0.14225712,18585 -139524,CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2ncnn2c1C,0,0.10235124,21387 -139532,Cc1ncoc1C(=O)Nc1ccccc1-c1ccccc1,0,0.40957415,5405 -139561,CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1,0,0.13833667,18895 -139563,CCOC(=O)c1cccc(NS(=O)(=O)c2cnc[nH]2)c1,0,0.17163992,16332 -139571,Cc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)c(C)c1,0,0.45469767,4406 -139579,O=C1c2ccncc2C(=O)N1CO,0,0.16597551,16731 -139580,CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.38155922,6149 -139588,CCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O,0,0.1715465,16339 -139590,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C,0,0.25114393,11180 -139655,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12,0,0.5137954,3332 -139671,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1,0,0.2627931,10579 -139678,CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1,0,0.05722603,23279 -139691,Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O,0,0.2040756,13985 -139709,Cc1ccc(C)c(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.19981539,14291 -139734,COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.16439083,16832 -139751,CCOc1ccc(-n2c(SCC(=O)NC(C)CC)nc3n[nH]c(C)c3c2=N)cc1,0,0.39923683,5682 -139798,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1,0,0.11049941,20852 -139836,O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCCC1,0,0.15924624,17219 -139838,CCN(CC)CCCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.064391345,23096 -139844,Cc1oc(-c2ccccc2)[n+]([O-])c1C,0,0.3644218,6643 -139853,CCC1(C)COC2(OC1)C(=O)Nc1ccccc12,0,0.24358965,11608 -139862,CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC,0,0.14017789,18753 -139890,CCOc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.26587373,10433 -139892,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1,0,0.3702355,6470 -139895,C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.36154097,6742 -139903,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1,0,0.71068275,1056 -139916,COC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OC,0,0.13392198,19230 -139926,Cn1c2c(c(=O)n(C)c1=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2,0,0.27943745,9754 -139930,CC(CC(=O)O)CC1=NS(=O)(=O)c2ccccc2N1,0,0.12706807,19744 -139970,COc1ccc(CNC(=O)C2COc3ccccc3O2)c(OC)c1,0,0.26164663,10632 -139987,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)c(C)c1,0,0.5492365,2780 -139996,COc1ccccc1CNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.11478272,20563 -140033,COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1,0,0.32495156,7916 -140039,Cc1nc2sc(C(c3cccc(F)c3)N3CCOCC3)c(O)n2n1,0,0.44588104,4608 -140086,COc1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1,0,0.22160642,12918 -140090,COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccs1,0,0.17671597,15961 -140091,COc1ccccc1C1N(c2ccc(Cl)cc2)C(=O)C2CCCN21,0,0.40012494,5654 -140096,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1,0,0.53711313,2954 -140097,CCN(CC)CCNC(=O)CS(=O)Cc1nc(-c2ccccc2Cl)oc1C,0,0.13181384,19388 -140101,CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12,0,0.28104538,9673 -140107,CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21,0,0.2505389,11222 -140120,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.3043232,8695 -140123,COc1cccc(C2N(c3ccccn3)C(=O)C3CCCN32)c1OC,0,0.30209982,8781 -140124,COc1cc(OC)cc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)c1,0,0.25125742,11176 -140129,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.23512465,12060 -140131,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.08449628,22346 -140138,COC(=O)NCc1ccc(CNC(=O)OC)cc1,0,0.16283567,16941 -140160,COc1ccc(Cl)cc1N(C)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.1566718,17442 -140162,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCc1ccc(OC)cc1,0,0.1620201,17013 -140194,CCC1Sc2ccccc2N(CC(=O)NCCC(C)C)C1=O,0,0.12618384,19803 -140205,Clc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1,0,0.8393447,274 -140238,Cc1ccc(CCN2CC(C(=O)NCCCN3CCCCCC3)CC2=O)cc1,0,0.121739,20087 -140303,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C(N)=O)c1C,0,0.26904666,10289 -140313,COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1,0,0.17208378,16296 -140351,CCCOc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.23804428,11909 -140367,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.15519045,17563 -140378,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccccc3)cc12,0,0.27562505,9933 -140379,COCC(=O)NC(C)c1nc2ccccc2[nH]1,0,0.10173878,21428 -140383,CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.2158728,13288 -140389,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(OC(C)C)cc2)cc1,0,0.17562823,16028 -140398,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCN2CCOCC2)CC(C)O1,0,0.14315425,18504 -140407,CSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2,0,0.28042644,9705 -140410,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O,0,0.22716512,12566 -140422,COc1ccc2c(CCNC(=O)c3ccco3)c[nH]c2c1,0,0.24364552,11603 -140462,O=S(=O)(c1ccc(Br)s1)n1cccn1,0,0.25216725,11132 -140469,CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.6281792,1793 -140473,CCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC,1,0.47399002,4045 -140486,CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,0,0.45028743,4503 -140490,COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1CCc1ccccc1,0,0.22676468,12597 -140496,COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC,0,0.81088746,402 -140504,COCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O,0,0.14314517,18507 -140508,O=C(NCCN1CCOCC1)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F,0,0.15596786,17506 -140516,COC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O,0,0.15463834,17606 -140542,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.046542335,23433 -140555,COc1cccc(OC)c1C(=O)N1CCN=C1SCc1cccnc1,0,0.22582711,12655 -140583,Clc1cccc2sc(N3CCOCC3)nc12,0,0.45371094,4420 -140584,COc1ccc2cc(C#N)c(NC(C)C)nc2c1,0,0.70041424,1145 -140614,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2)cc1Cl,0,0.37589997,6312 -140617,CCOC(=O)C1CCCN(C(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)C1,0,0.053531736,23351 -140627,Cc1cc(C)n2nc(C)[n+](C)c2n1,0,0.20336209,14032 -140653,CCOc1ccc(CCNS(=O)(=O)c2c(C)n[nH]c2C)cc1OCC,0,0.22935401,12438 -140665,Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.41899773,5172 -140694,CC(C)NC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1,0,0.18543366,15336 -140705,O=C(Oc1cccc(Br)c1)c1cccnc1,0,0.24659806,11442 -140748,CCC(C)(NC(=O)c1ccccn1)C(=O)NC1CCCCC1,0,0.21201245,13468 -140752,Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1C)C(=O)CO2,0,0.12243102,20024 -140774,CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C,0,0.27225894,10104 -140782,CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1,0,0.08444391,22352 -140788,COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.26541197,10454 -140861,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.23132825,12305 -140865,O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23969139,11818 -140878,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.2048518,13933 -140897,Cc1ccc2c(c1)N(CCC(=O)NCCN1CCOCC1)C(=O)CO2,0,0.09962862,21559 -140928,O=C(O)Cn1cc2c(n1)CCCCC2,0,0.114481784,20586 -140941,O=[n+]1c2c(n([O-])c3cc(F)ccc31)CCCC2,0,0.28005475,9724 -140953,O=C(Nc1cccs1)Nc1ccccc1Cl,0,0.30446628,8692 -140974,CCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1,0,0.33581433,7564 -140992,CCN(CC)C(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C,0,0.4884562,3790 -141009,CC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1ccco1,0,0.3087111,8528 -141010,CCCS(=O)(=O)NCc1cn2cccc(C)c2n1,1,0.12860999,19616 -141011,O=C(NCCCN1CCN(C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F,0,0.20305876,14051 -141013,S=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccco1,0,0.3330212,7653 -141031,Cc1ccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)o1,0,0.5809809,2371 -141034,COc1ccc(S(=O)(=O)CCC(=O)O)cc1,0,0.1910112,14923 -141040,COC(=O)c1cc(=O)nc2sc(-c3ccc(F)cc3)nn12,0,0.38021895,6195 -141041,O=C1C=C(c2ccccc2)OC2(CCCC2)O1,0,0.3124645,8399 -141067,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1,0,0.27166623,10139 -141090,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.23643066,11995 -141097,Cc1cc(C)n2nc[n+](C)c2n1,0,0.19324195,14766 -141098,CCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O,0,0.1674066,16634 -141112,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1,0,0.11568089,20502 -141123,COc1ccc(CNC(=O)c2cc(-c3ccco3)on2)cc1,0,0.3732964,6381 -141126,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.08839217,22167 -141184,CCCCCCNC(=O)Cc1nc2nc(C)cc(C)n2n1,0,0.088255554,22179 -141224,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)ccc21,0,0.07172334,22867 -141225,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3ccccc3nc12,0,0.77048486,621 -141230,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1,0,0.11412968,20617 -141240,CCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1,0,0.11818928,20339 -141250,COc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.16922826,16495 -141280,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC,0,0.087662734,22205 -141307,CC(=O)c1c(C)c[nH]c1C,0,0.223458,12813 -141317,O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.2183572,13106 -141324,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)C3)cc1,0,0.41368788,5301 -141361,CCC(=O)NCCCOc1ccccc1,0,0.11552533,20512 -141364,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.21755664,13156 -141378,CCOC(=O)C1CCN(C(=O)CN2C(=O)C(CC)Oc3ccccc32)CC1,0,0.05294487,23363 -141409,CCC(C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.10210348,21402 -141419,COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.3763065,6298 -141439,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccccn2)cc1,0,0.085013084,22321 -141446,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,0,0.11428789,20605 -141452,COc1ccc(N(C(=O)c2cccc(OC)c2OC)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.29922885,8903 -141469,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1,0,0.08025375,22569 -141473,Cc1ccccc1NP(C)(=O)Nc1ccccc1C,0,0.4097396,5396 -141478,O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2,0,0.6771929,1320 -141487,CC(=O)N1C(C(=O)O)CSC1c1cccc(C)c1,0,0.10918264,20927 -141522,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.24118386,11742 -141532,C=CCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.19934277,14321 -141563,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(F)cc1,0,0.2801343,9718 -141572,Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,0,0.2207653,12973 -141593,Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3cccs3)on2)cn1,0,0.45556915,4385 -141599,COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,0,0.18711759,15194 -141601,CCOC(=O)c1c(C)c(C(=O)NCc2cccs2)c(C)n1C,0,0.29624572,9022 -141627,CC(C)(C)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.15501742,17577 -141637,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)N(C)Cc2ccccc2)C(C)C)cc1,0,0.120797284,20143 -141646,CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)cc(C)c1C#N,0,0.3970648,5740 -141667,CCOc1ccccc1Nc1nnc(Cc2ccccc2Cl)c(=O)[nH]1,0,0.4495141,4520 -141670,CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(C)c3)nc2N1,0,0.18223368,15584 -141671,O=C(O)c1n[nH]c2ccccc12,0,0.1165164,20446 -141674,CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.39053947,5913 -141707,Cc1cccc(CCNC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.1107887,20832 -141712,Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.43300274,4867 -141713,O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccco1,0,0.35215172,7060 -141730,CCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccs2)c1,0,0.18486752,15367 -141732,CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1,0,0.1802178,15730 -141772,CCn1cc(C2Nc3ccccc3C(=O)N2O)c(C)n1,0,0.28179863,9634 -141788,COc1ccc(N(C)C(=O)CC2(CC(=O)O)CCCCC2)cc1,0,0.14587958,18271 -141791,O=C(NCCN1CCN(c2ccccc2F)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.11060774,20847 -141794,CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O,0,0.19759223,14444 -141805,O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCC2(CC1)OCCO2,0,0.53076035,3046 -141806,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1,0,0.35003522,7115 -141809,COc1nc2c(s1)C(=O)NCCC2,0,0.26797238,10334 -141813,Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.29594377,9035 -141817,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1Cl,0,0.300299,8857 -141824,N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccccc1,0,0.4973795,3620 -141837,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1nccs1,0,0.3863558,6022 -141847,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O,0,0.13101766,19454 -141853,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1Cl,0,0.22072324,12976 -141888,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1,0,0.091741875,21993 -141897,COc1ccc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc1,0,0.25811964,10814 -141908,CC1CC(=O)N(Cc2ccccc2)c2ccccc2N1C=O,0,0.4203541,5141 -141963,COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC,0,0.09384787,21870 -141971,COc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.072359405,22843 -141992,CN(CC(=O)NCc1cccc(F)c1)C(=O)c1ccco1,0,0.101491176,21441 -142000,O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCCCC2)CC1,0,0.15053238,17942 -142064,Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,1,0.4505491,4498 -142066,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(F)cc4)cnc32)c1,0,0.23224512,12239 -142074,Cc1ncoc1C(=O)NCc1ccccc1Cl,0,0.19863318,14364 -142082,CCOC(=O)N1CCC(NC(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1,0,0.21302791,13416 -142097,CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12,0,0.27638274,9897 -142160,CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21,0,0.16884376,16523 -142164,COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C,0,0.24438104,11566 -142169,Cc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1C,0,0.19708638,14466 -142173,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCCc3ccccc3)ccc21,0,0.057266966,23277 -142184,COc1ccc(OC(=O)c2ccncc2)cc1,0,0.22297178,12837 -142191,COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)c1OC,0,0.3835923,6094 -142211,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2,0,0.3246209,7925 -142213,C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cc(C)ccc3nc21,1,0.9130161,56 -142217,Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.37616542,6305 -142225,COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.26251742,10592 -142236,COc1cccc(C2=CC(c3ccc(OC)c(OC)c3OC)n3nnnc3N2)c1,0,0.7850333,526 -142250,CCN(C(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cc(OC)ccc1OC,0,0.26310202,10566 -142253,O=C(O)CC(Cc1ccccc1)c1ccc2c(c1)OCO2,0,0.25218326,11131 -142256,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,0,0.091995694,21980 -142292,CCn1cc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n1,0,0.21395934,13373 -142377,CCCCCCNS(=O)(=O)c1ccc(Cl)s1,0,0.34052348,7393 -142378,CCOC(=O)N1CCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1,0,0.22376849,12789 -142439,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(CC)cc2)CC1,0,0.07291262,22822 -142474,COc1ccccc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.1420722,18605 -142492,COc1ccc(CN2CC(C(=O)NCCCOC(C)C)CC2=O)cc1,0,0.12184425,20075 -142498,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC,0,0.14823765,18098 -142511,CCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,1,0.34048617,7395 -142518,Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C,0,0.5082066,3420 -142528,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)c2cnccn2)cc1,0,0.19254385,14813 -142531,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(F)cc3)c(C)c2c1,0,0.3541082,6999 -142532,CC1(CC(=O)O)SC(=O)NC1=O,0,0.118466794,20322 -142541,CC(C)NC(=O)CCNC(=O)c1ccc(F)cc1,0,0.08708155,22233 -142543,O=C(O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O,0,0.12209892,20043 -142553,CCCOC(=O)c1cc2ccccc2oc1=O,0,0.20316058,14044 -142589,O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCOCC1,0,0.0705712,22908 -142609,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1,0,0.33239225,7677 -142614,O=C(Cn1cccc1)NCc1cccs1,0,0.14162324,18638 -142639,CCC(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)OC,0,0.35793325,6857 -142658,CC(C)(C)OC(=O)NCc1nc(N)n[nH]1,0,0.16817217,16586 -142668,CN(C(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)C1CCCCC1,0,0.17719588,15923 -142681,COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1,0,0.36719596,6558 -142686,Cc1nc(C)c(C(=O)NCc2ccccc2Cl)o1,0,0.103733994,21295 -142704,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=C(C(=O)OC)SCC2)cc1,0,0.23361392,12148 -142710,CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1,0,0.31453604,8318 -142740,COc1ccc(OC)c(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.19529827,14601 -142755,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)NCC1CCCO1,0,0.13626948,19066 -142772,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC,0,0.75892663,699 -142774,CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.26154366,10635 -142779,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1,0,0.15278997,17758 -142796,CCOc1cc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc(OCC)c1OCC,0,0.26769784,10348 -142806,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(F)cc1,0,0.3494606,7128 -142836,CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.11681827,20429 -142873,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21,0,0.15319343,17731 -142879,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2O)on1,0,0.58113694,2370 -142902,CCCCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.27359584,10031 -142933,O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O,0,0.42799795,4981 -142948,COC(=O)C(O)(CC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.3015199,8809 -142957,COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(OC)c(OC)c2)cc1,0,0.17795202,15871 -142962,O=C(NCCc1ccccc1)c1noc2c1CCc1ccccc1-2,0,0.44020748,4714 -142975,CCCS(=O)(=O)N1CCN(Cc2ccco2)CC1,0,0.1680036,16593 -142985,COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1,0,0.13548791,19133 -143008,O=C(O)CSc1sc(=S)sc1SCC(=O)O,0,0.19761702,14442 -143075,O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NCCc1ccccc1,0,0.08154049,22498 -143105,COCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.118753575,20294 -143111,COc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,0,0.24081175,11766 -143127,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.19032069,14974 -143134,CC(C)Cn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O,0,0.37666476,6289 -143149,CCOc1ccccc1/C=c1\sc2ncnn2c1=O,0,0.59298813,2225 -143151,CCCc1cc2c(cc1NS(=O)(=O)c1ccc(CCNC(C)=O)cc1)OCO2,0,0.26015386,10703 -143159,CCn1c(=O)cc(OCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.09674913,21730 -143163,Cn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21,0,0.38955516,5939 -143174,COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.22522786,12686 -143177,Cc1c(C(=O)NC(C)C)oc2c1-c1[nH]ncc1CC2,0,0.36562774,6598 -143185,O=c1[nH]ncn2cccc12,0,0.1496034,18002 -143191,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1,0,0.19530998,14600 -143201,Cc1nc2ccccc2n1S(=O)(=O)N(C)C,0,0.16216816,17003 -143202,O=C(NCCCN1CCOCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.095215976,21803 -143206,CCn1c(=O)cc(SCC(=O)N2CCCCC2)c2ccccc21,0,0.14706266,18186 -143210,CC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.1704306,16415 -143223,Cc1ccc2c(C)[nH]c(=O)cc2c1,0,0.3615232,6744 -143230,CC(=O)NCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.13294521,19298 -143235,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCOCC1,0,0.09578246,21779 -143238,CC(=O)NCC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.1500613,17971 -143241,COc1cccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1,0,0.31642377,8251 -143269,Cc1ccc(-n2nnc3c(=O)oc4ccccc4c32)cc1,0,0.40917692,5416 -143315,CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15177432,17840 -143351,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)C(C(F)F)CC(C)N2,0,0.49553308,3655 -143379,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC,0,0.09092641,22028 -143384,CCOC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.19811383,14403 -143387,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)cc2)CC1,0,0.09010355,22073 -143388,CCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.24726233,11402 -143396,CCCCS(=O)(=O)NC1=NCN(CC)CN1,0,0.17527153,16055 -143422,COCCNC(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21,0,0.09553059,21792 -143423,Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2,0,0.29944015,8889 -143427,COc1ccc(CC[n+]2cc(/N=C(\C)[O-])on2)cc1OC,0,0.15600295,17505 -143430,COc1cc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl,0,0.41816902,5188 -143432,CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O,0,0.09986421,21541 -143435,COc1cc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc(OC)c1,0,0.41586003,5253 -143441,Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21,0,0.53260744,3023 -143459,Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.13313346,19284 -143462,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCCC1,0,0.15933923,17211 -143471,O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1,0,0.43562928,4820 -143489,CC(=O)Nc1ccc(NC(=O)Oc2ccccc2)cc1,0,0.23603478,12021 -143495,CC(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.08177946,22492 -143530,Cn1nnnc1SCc1cn2cccnc2n1,0,0.101975515,21412 -143564,Cc1cccc(-c2nsc(SCC(=O)NCc3ccco3)n2)c1,0,0.31048176,8468 -143565,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl,0,0.35070127,7096 -143594,COC(=O)C1=C(C(C)=O)C(c2ccc(C(=O)OC)cc2)n2nnnc2N1,0,0.20338832,14029 -143602,Cc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1,0,0.3986968,5696 -143606,CS(=O)(=O)N1CCC(c2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1,0,0.289624,9277 -143612,Cc1ccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1,0,0.6157683,1941 -143621,CCN(CC)Cc1csc(C(N)=O)c1,0,0.20358391,14019 -143639,CCCNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.29535943,9057 -143662,CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.15235668,17794 -143666,COC(=O)CSc1nsc(SCC(=O)OC)n1,0,0.22933058,12441 -143667,Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)no1,0,0.47120604,4101 -143709,O=C(NC(=O)c1cccc(OC(F)(F)C(F)F)c1)OC1CCS(=O)(=O)C1,0,0.11370055,20640 -143713,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c(OC)c1,0,0.4794286,3951 -143738,COc1cc(Cn2c(-c3nonc3N)nc3ccccc32)ccc1C,1,0.7944036,483 -143740,CC1Cc2nc(SCC(=O)Nc3ccccc3F)n(C)c(=O)c2S1,0,0.1770068,15938 -143751,COc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)c(OC)c1,0,0.14198951,18612 -143754,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)c(OC)cc1OC,0,0.15425996,17637 -143764,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.14003803,18765 -143771,CC(=O)Nc1cccc(NC(=O)CCn2c(=O)sc3ccccc32)c1,0,0.22396234,12779 -143787,COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.096402645,21753 -143789,CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.16686037,16675 -143792,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.45506755,4395 -143862,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,0,0.14512722,18331 -143868,O=C1C(C=Nc2ccccc2O)=C(O)c2ccccc21,1,0.8028668,442 -143886,CCOc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.2862558,9431 -143930,COc1ccc(CC(=O)NCc2cn3ccsc3n2)cc1,0,0.14027464,18747 -143936,CC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.13346015,19262 -143963,CCOc1ccccc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,0,0.39029613,5919 -143973,C=CCn1c(C(C)NC(=O)C(C)(C)C)nc2ccccc21,0,0.2041922,13972 -143990,COc1ccc(N2CC(O)=C(c3nc4ccccc4s3)C2=N)c(OC)c1,0,0.80920637,410 -144015,Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1C,0,0.43882942,4745 -144022,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)o1,0,0.38791692,5983 -144027,CCOc1ccc(-c2nnc3ccc(SC)nn23)cc1,0,0.2783236,9816 -144033,COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.11985401,20213 -144041,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCC1CCCO1,0,0.07798297,22663 -144075,COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC,0,0.501549,3539 -144088,COc1cc(C(=O)NCCC(=O)NCCCN2CCCCC2)cc(OC)c1OC,0,0.05112895,23381 -144104,COc1ccc(C(=O)N2CCN=C2SC)cc1OC,0,0.16673686,16687 -144125,CN(C(=O)c1ccncc1)C1CC(C)(C)N(O)C(C)(C)C1,0,0.1798967,15748 -144127,CCCCOn1c(C)c(C(=O)OCC)c2c3no[n+]([O-])c3ccc21,0,0.24452192,11558 -144136,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)c1,0,0.3552249,6950 -144156,COC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21,0,0.28948933,9285 -144167,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(N(C)C)cc2)n2ncnc2N1,0,0.28757647,9369 -144208,CC1CCc2cc(F)ccc2N1C(=O)CCC(=O)O,0,0.105636045,21159 -144221,CC(=O)Nc1ccc(N=Cc2nc(-c3ccc(C)cc3)oc2O)cc1,0,0.7663051,648 -144242,O=C(O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.10995157,20889 -144272,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1nccs1,0,0.29096836,9211 -144348,O=C1NC2(CCCCC2)N=C1c1ccc(F)cc1,0,0.31655443,8244 -144349,CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1C,0,0.24596272,11491 -144361,Cc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1,0,0.17625591,15989 -144366,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)CC1,0,0.08687014,22242 -144377,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12,0,0.17168723,16326 -144383,CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.28789765,9352 -144392,O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21)NCc1ccco1,0,0.42928445,4953 -144399,Cc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1,0,0.10652431,21102 -144404,Cc1cccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)c1,0,0.1923114,14835 -144447,COc1cccc(-c2cc(C(=O)NC3CCCC3)no2)c1,0,0.29027122,9240 -144448,O=C(CN1C(=O)COc2ccccc21)N1CCN(c2ccccc2F)CC1,0,0.19004276,14995 -144449,COc1cccc(CNC(=O)Cn2cccc2)c1,0,0.16079892,17105 -144463,CCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12840188,19631 -144470,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1,0,0.23172195,12276 -144495,O=C(Nc1ccc(Cl)cc1F)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1,0,0.68006784,1282 -144528,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4324436,4886 -144543,CC(=O)N1CCc2cc(S(=O)(=O)NCCCOC(C)C)ccc21,0,0.121671595,20097 -144567,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC,0,0.0904514,22054 -144578,CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.43754548,4775 -144580,Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.29882208,8920 -144592,CCOc1cc(-c2noc(N)c2C(=O)OC)cc(OCC)c1OCC,0,0.44002554,4719 -144597,CCS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.120737895,20146 -144600,COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c(OC)c1OC,0,0.18897319,15063 -144601,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.114263274,20608 -144616,Cc1ccc(-c2noc(CCC(=O)NCCN3CCOCC3)n2)cc1,0,0.08170961,22494 -144621,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)o1,0,0.3916992,5878 -144624,Cc1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)C2)cc1C,0,0.37164548,6432 -144629,Cc1ccc(Nc2cc(C)nc3nnnn23)cc1,0,0.21750262,13163 -144632,c1cncc(-c2nnc3n2N=C(c2cccs2)CS3)c1,0,0.29600233,9029 -144633,CCOC(=O)CC(N)c1ccc(OC)cc1,0,0.2682594,10324 -144675,CC1CCCCN1Cc1ccc(-c2nn[nH]n2)cc1,0,0.17378898,16166 -144691,O=C(NC1CCCC1)c1csc2c1CCCC2,0,0.24674344,11430 -144718,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.3665365,6580 -144721,COc1cc(C2=NOC(C(=O)N3CCOCC3)C2)cc(OC)c1OC,0,0.2666309,10397 -144729,COc1ccc(OC)c(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1,0,0.18748716,15163 -144740,Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccccc2F)CC1,0,0.25031587,11236 -144746,CC(=O)OC(Cn1ccnc1)c1ccccc1,0,0.21513812,13320 -144780,COc1ccc(C2NCc3ccc4c(c3-n3cccc32)OCO4)cc1O,1,0.7410295,827 -144789,CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1,0,0.30491865,8671 -144804,CC(C)c1ccc(NC(=O)C2C3C=CC4(CN(CCCN5CCOCC5)C(=O)C24)O3)cc1,0,0.23241252,12221 -144810,Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C,0,0.389271,5945 -144822,Cc1ccc(C(=O)NCC2CCCO2)cc1N1CCCC1=O,0,0.08435203,22358 -144843,O=C(Nc1ccccc1)N1CCSCC1,0,0.14346361,18485 -144866,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1,0,0.11544641,20524 -144882,Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.2581697,10811 -144933,Cn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.22532998,12675 -144937,CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C,0,0.25757414,10848 -144951,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccs1,0,0.108075574,21008 -144980,CCC(C)NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.08399775,22377 -145012,CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(C)c1,0,0.7664897,645 -145032,COCCNc1cc(C)nc2ccccc12,0,0.2902363,9242 -145036,Cn1c(=O)cc(OCC(=O)Nc2ccccn2)c2ccccc21,0,0.17009374,16442 -145040,CC(C)c1cc(C(=O)NC2CCCCC2)no1,0,0.23512244,12061 -145057,COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.36822626,6523 -145058,CC1CCCCN1CCNC(=O)CN1C(=O)COc2ccccc21,0,0.09353568,21889 -145067,CCS(=O)(=O)N1CCCC(C(=O)NCCN(C)Cc2ccccc2)C1,0,0.14388385,18449 -145071,CCOc1cccc2cc(-c3nnc(NCc4ccco4)s3)c(=O)oc12,1,0.8344182,290 -145085,COCCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1,0,0.10634853,21111 -145102,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12177112,20081 -145107,CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OCC)cc1)SCC2,0,0.17315643,16212 -145110,CC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.3495473,7126 -145116,CCOC(=O)C(C)n1cnc2c(oc3ccccc32)c1=O,0,0.1772991,15917 -145117,COCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.10083035,21481 -145145,O=C(CNS(=O)(=O)c1cccs1)N1CCCC1,0,0.083339736,22406 -145160,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.1183325,20330 -145163,O=C(NC1CCCCCCC1)c1ccccc1O,0,0.20829639,13712 -145165,CC(C)n1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.2578591,10832 -145191,COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2)c1N,0,0.19813883,14401 -145208,O=C(NCc1ccc(Cl)cc1)c1noc2c1CCCCC2,0,0.15356813,17697 -145210,O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccco2)on1,0,0.40064526,5631 -145215,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2F)c1C,1,0.6226361,1865 -145226,O=C(O)c1cccc(Cn2cccn2)c1,0,0.12946604,19560 -145233,CCC(C)NC(=O)CC(c1ccc(OC)cc1)n1cccc1,0,0.14213261,18598 -145236,O=C1C2CCCN2C(c2cccc(Cl)c2)N1c1ccccn1,0,0.20581149,13867 -145254,Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2,0,0.27958518,9742 -145273,C=CCNC(=O)c1sc(=S)n(-c2ccc(C(=O)OCC)cc2)c1N,0,0.32412517,7939 -145285,COc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.08253709,22456 -145288,C=CCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.122483805,20021 -145301,CCOC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.14298368,18522 -145310,COc1cc2c(cc1OC)C(/C(C#N)=N\O)=NC(C)(C)C2,0,0.45140985,4477 -145316,CCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.073010586,22817 -145319,CCOc1ccc(NC(=O)c2ccccc2CO)cc1,0,0.39190546,5874 -145342,CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.07254113,22839 -145364,Cc1ccc(-c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)cc1,0,0.28789327,9353 -145379,CCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C,0,0.116095096,20474 -145385,CCc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)s1,0,0.41580567,5254 -145405,OC(Cc1nc2ccccc2[nH]1)c1ccccc1Cl,0,0.48717818,3817 -145414,COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.1421771,18589 -145419,COc1ccc(OC)c(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.586907,2295 -145427,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)c1,0,0.5088513,3406 -145432,CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.11069731,20841 -145434,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1c(F)cccc1Cl,0,0.069260865,22952 -145474,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2ccccc2)CC1,0,0.19094166,14929 -145477,N#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1,0,0.6566917,1505 -145480,COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.22014444,13019 -145496,COc1ccccc1CN1C(=O)CCC1(C)C(=O)NCc1cccnc1,0,0.11961014,20236 -145511,COc1cccc(-c2cc(C(=O)NCCc3ccccc3)no2)c1,0,0.5571547,2679 -145527,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCOC(C)C)o1,0,0.15310048,17740 -145544,O=C(CCn1c(=O)oc2ccccc21)Nc1nccs1,0,0.137003,19005 -145550,COc1ccc(N2CCN(C(CNS(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1,0,0.2896783,9276 -145559,CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.48097843,3926 -145561,CCOC(=O)CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.16910453,16505 -145564,Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1,0,0.44098115,4698 -145571,CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,0,0.15826748,17298 -145574,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1,0,0.36444682,6639 -145578,CCOC(=O)N1CCC(NC(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1,0,0.10737469,21054 -145596,COC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,0,0.15024418,17961 -145609,O=C1C2CCCN2C(c2ccccc2)N1c1nccs1,0,0.21655428,13230 -145624,O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1,0,0.13891812,18850 -145632,CCOC(=O)C1CCN(C(=O)CC(NS(=O)(=O)c2ccc(OC)cc2)C(C)C)CC1,0,0.06243303,23147 -145648,CCc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.5719094,2496 -145662,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccco4)on3)n2)cc1,0,0.47309038,4063 -145668,Cc1cccc(OCc2nc(-c3nonc3N)no2)c1C,0,0.32017097,8101 -145675,COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1,0,0.6071034,2053 -145713,Cc1cccc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1C,0,0.35169,7069 -145717,CC(C)CCNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.0814773,22502 -145725,CCOC(=O)c1oc2ccccc2c1NC(=O)COC,0,0.18667108,15225 -145763,CCS(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.076408714,22703 -145795,COc1ccc(CNC(=O)c2cc(-c3cccs3)on2)cc1,0,0.3707034,6456 -145800,CCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1,0,0.2635839,10541 -145828,CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.36521327,6615 -145832,Cc1cccc(NC(=O)CC2SC(=NC3CCCCC3)NC2=O)c1,0,0.1687574,16530 -145864,Cc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.2623285,10602 -145888,COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br,0,0.30762735,8574 -145911,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccn1,0,0.31448263,8321 -145931,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCc2ccccc21,0,0.23288044,12190 -145936,CN=Cc1sc2ccccc2c1O,0,0.5371858,2950 -145977,CCOC(=O)Nc1ccccc1N1C(=O)c2ccccc2C1=O,0,0.252747,11089 -145992,CC1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2S1,0,0.26408213,10517 -145999,Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(Br)o1,0,0.5080115,3425 -146006,COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC,1,0.6450324,1620 -146008,COc1ccc(-c2cc(N)n(CCC#N)n2)c(OC)c1,0,0.29520574,9061 -146011,O=C(N1CCOCC1)C(F)(F)C(=O)N1CCOCC1,0,0.09682418,21725 -146022,CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.21015653,13596 -146026,COC(=O)c1cc2occc2n1CC(=O)N(C)C1CCCCC1,0,0.1542051,17642 -146031,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1ccccn1,0,0.23229273,12232 -146041,O=C(Nc1ccccc1)c1cnc[nH]1,0,0.1638898,16873 -146048,Cc1ccc(Cl)cc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,0,0.3251394,7908 -146052,CCN(CC)CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.15267175,17772 -146064,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,0,0.18953948,15029 -146065,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccc(F)cc2)cc1,0,0.2081792,13719 -146094,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCc1ccco1,0,0.20776495,13738 -146099,Cc1ccc(Cl)cc1NC(=O)c1ocnc1C,0,0.29393756,9109 -146101,COc1cc(C(=O)NCCC(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.061133273,23181 -146109,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1,0,0.24161388,11720 -146110,CCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.057969596,23255 -146112,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.21904443,13064 -146125,Cc1ccc(CNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1,0,0.3455269,7239 -146148,CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccccc12)c1cc(OC)ccc1OC,0,0.14843468,18082 -146170,COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1,0,0.41491777,5275 -146185,O=C1N2CCSC2=NC1(Nc1ccccn1)C(F)(F)F,0,0.1728849,16236 -146198,COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1,0,0.5796849,2395 -146223,CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.36718026,6559 -146229,Cc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1C,0,0.3603184,6776 -146232,CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.264231,10506 -146237,CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.10835256,20991 -146259,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(CCO)CC1,0,0.093338,21899 -146263,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCC(C)CC2)CC1,0,0.092340775,21955 -146283,CCN(CC)c1nc(N(CC)CC)[nH]c(=O)n1,0,0.16313468,16918 -146287,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC(C)(C)C)c1,0,0.18555482,15323 -146310,CCCC(=O)c1cc2cc(Cl)ccc2oc1=O,0,0.39330694,5837 -146326,COc1ccc(C2C(C(=O)O)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.20794237,13731 -146341,Cc1[nH]c(=O)c(C#N)c(C)c1Br,0,0.27178997,10134 -146366,COc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1OC,0,0.38460806,6068 -146380,O=C(NCc1ccccc1)c1cc(-c2cccs2)on1,0,0.27090052,10186 -146384,CCN(CC)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O,0,0.075768925,22722 -146402,Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C(=O)O,0,0.17231965,16277 -146413,CCc1c(C(=O)NC2CCCCC2)[nH]c(C)c1C(C)=O,0,0.18099757,15671 -146424,COC(=O)c1sc(S(=O)(=O)N2CCC(C)CC2)c(C(=O)OC)c1C,0,0.16025914,17146 -146426,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1C,0,0.26403674,10519 -146429,CCCCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.10660198,21098 -146466,Cc1cc(C)nc(NS(=O)(=O)c2cccs2)c1,0,0.23981829,11807 -146474,N#Cc1c(-c2ccc(Cl)cc2Cl)nc2n(c1=O)CCS2,0,0.72292364,960 -146480,CCn1c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2ccccc21,0,0.08938978,22112 -146484,COc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(N)c23)cc1,0,0.69571507,1181 -146506,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)F,0,0.18721238,15188 -146515,CSc1nncc(-c2ccc(F)c(F)c2)n1,0,0.17815524,15854 -146534,COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1,0,0.3111117,8444 -146557,CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(OC)cc1,0,0.38081217,6179 -146565,O=C(Nc1nncs1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.18405701,15440 -146569,C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.17078783,16396 -146571,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.20814045,13720 -146577,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.14263096,18553 -146578,CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1cccc(C)c1,0,0.31255654,8393 -146581,COc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.5065112,3450 -146607,CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1,0,0.26761377,10352 -146618,O=C(CN1CCN(CCOCCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.60277414,2102 -146624,COc1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1,0,0.18965486,15018 -146652,CCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15184401,17833 -146678,Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1,0,0.24812333,11356 -146710,Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl,0,0.8141637,387 -146711,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1OC,0,0.13191375,19375 -146719,O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.31877366,8151 -146731,COc1ccc(NC(=O)CCn2nc(C)cc2C)cc1,0,0.15162584,17854 -146735,COCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.20618275,13846 -146778,CCOC(=O)CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccccc1F,0,0.16169076,17047 -146781,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCN(C)CC3)ccc1O2,0,0.022436759,23547 -146790,COc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1,0,0.34122214,7367 -146819,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cccc1F,0,0.07230549,22845 -146826,CCCN(CCC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.5460044,2824 -146831,N#Cc1ccccc1NC(=O)Nc1cccs1,0,0.24538603,11520 -146838,O=C(NCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1C(F)(F)F,0,0.30619195,8625 -146839,CCn1c(N)c(C(=O)N2CCOCC2)sc1=S,0,0.12198716,20060 -146849,CCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)C3)cc(OCC)c1OCC,0,0.3779868,6247 -146858,COc1ccc(CCNC(=O)CCn2cccc2)cc1OC,0,0.053842567,23346 -146890,CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21,1,0.8395127,273 -146919,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.07460016,22757 -146922,CCOC(=O)CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.19224961,14845 -146923,COc1ccc(Nc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1,0,0.3797204,6207 -146927,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.3400166,7411 -146939,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F,0,0.4039805,5527 -146961,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12,0,0.44252282,4670 -146969,COCCN1C(=O)c2ccccc2C(C(=O)NCCCN2CCCC2=O)C1c1c[nH]c2ccccc12,0,0.3185366,8158 -146973,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)c1,0,0.041520644,23483 -146984,C=CCn1c(N)nc2ccccc21,0,0.25052345,11223 -146989,CC(=O)Nc1nc(C)nc(C)c1C(C)=O,0,0.19966719,14299 -146990,CSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O,0,0.0813378,22505 -147007,CC(=O)c1cc2c(O)c(O)ccc2o1,0,0.34565413,7234 -147019,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.10302622,21339 -147029,CCCc1ccc(C(C)NC(=O)c2cnccn2)cc1,0,0.19010642,14992 -147031,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11668516,20437 -147053,COc1ccc(S(=O)(=O)n2nc(OC(=O)C3CCCCC3)cc2N)cc1,0,0.23835504,11884 -147097,CC1CC(C)(C)NCc2ccccc21,0,0.32944277,7760 -147110,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc12,0,0.4475982,4579 -147112,COc1ccc(Cn2nnc(C(=O)Nc3ccc(F)cc3)c2N)cc1,0,0.45649666,4367 -147133,Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc21,0,0.19407247,14703 -147140,COc1cc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc(OC)c1OC,0,0.45599723,4377 -147143,CCOC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.44772452,4572 -147160,N#Cc1c(-c2ccccc2)nc(N2CCOCC2)[nH]c1=O,0,0.32250494,8001 -147177,CCC(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.052990098,23361 -147183,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OCC)cc3)c(=O)[nH]2)CC1,0,0.17115223,16368 -147190,CCC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.10803146,21010 -147202,COCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.0725496,22838 -147220,O=C(CSc1nccn1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.14580804,18276 -147225,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2,0,0.14228255,18580 -147238,CCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C,0,0.112337336,20732 -147258,COCCN(C(=O)Nc1ccc(OC)cc1OC)C1CCN(C(C)C)CC1,0,0.0968722,21721 -147263,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccccc1,0,0.21680897,13210 -147281,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.124121435,19921 -147312,CCCCCOC(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.31628582,8259 -147322,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.4136594,5303 -147328,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(F)cc2)no1,0,0.12435096,19910 -147352,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCc1ccco1,0,0.4015559,5601 -147365,O=C(NCc1ccccn1)c1cnc2sccn2c1=O,0,0.10552365,21169 -147380,CCOC(=O)c1sc2ncn(CC(=O)N(CC)CC)c(=O)c2c1C,1,0.12319176,19973 -147390,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1,0,0.25302783,11074 -147408,COCC(=O)OCn1nnc2ccccc2c1=O,0,0.092087545,21972 -147419,CCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1,0,0.36514965,6617 -147441,O=C(O)CCCC(=O)Nc1cccc2cccnc12,0,0.1446658,18379 -147443,Cc1cc(C)c(C#N)c(SCS(=O)Cc2ccc(Cl)cc2)n1,0,0.5969569,2164 -147471,COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4F)cnc32)c1,0,0.26720804,10373 -147475,CCS(=O)(=O)N1CCCC(C(=O)NCCCOC(C)C)C1,0,0.15174554,17844 -147491,Cc1nnc(NC(=O)NCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.07934603,22616 -147501,COc1cc(C)ccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1530265,17747 -147546,CCC(NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2,0,0.20671807,13818 -147591,O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0,0.104337364,21252 -147594,Cc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1,0,0.06852386,22980 -147603,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.44488022,4619 -147610,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO,0,0.1383748,18893 -147628,CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12,0,0.08895451,22133 -147643,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,0,0.2536947,11041 -147666,CSc1n[nH]c(NCc2ccccc2)n1,0,0.13232604,19349 -147667,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1,0,0.5947429,2204 -147673,COc1cc(Br)cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12,0,0.24540935,11517 -147761,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2336532,12144 -147764,O=C(Nc1ccc(Cl)cn1)c1ccc(COCC(F)(F)C(F)F)o1,0,0.52080137,3215 -147774,O=C(NCCO)c1nc(NCCO)c2ccccc2n1,0,0.22774176,12526 -147780,CCC(C)NC(=O)c1ccccc1C(=O)NC(C)CC,0,0.1828913,15530 -147789,O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1,0,0.14035414,18741 -147803,COc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.37425163,6355 -147835,COCc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.5052836,3471 -147874,Cc1ccc(CC(=O)NCC(C)C)cc1,0,0.18869676,15083 -147881,CCOC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.21015902,13595 -147938,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1OC,0,0.33638754,7543 -147944,CCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1,0,0.13194008,19372 -147960,CCN(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)c(C)c1,0,0.78656316,517 -147966,CCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.25253507,11104 -147967,Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1,0,0.28151894,9652 -147974,Cc1cc(C(=O)NCc2cccs2)c(C)o1,0,0.20750098,13754 -148000,O=S(=O)(NCCc1ccncc1)c1cc(Br)ccc1F,0,0.18766725,15144 -148022,Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1,1,0.69335294,1194 -148043,CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.0823696,22462 -148044,COCc1nc(-c2cc(Br)ccc2OC)no1,0,0.24244733,11665 -148052,c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,1,0.6183245,1907 -148053,COc1ccc(NC(=O)c2cc(C)on2)cc1OC,0,0.24060868,11774 -148060,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.13818476,18906 -148062,CC(=O)Nc1nc(C)nc(-c2ccccc2)c1C(C)=O,0,0.29207462,9173 -148071,O=C(Nc1ccccc1)N1CCCCC1c1cccnc1,0,0.17551757,16037 -148134,CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1,0,0.40317357,5556 -148156,CSc1ccn(CCC(=O)O)c(=O)n1,0,0.13169533,19398 -148167,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC#N,0,0.4441678,4639 -148174,O=C(O)C1C2CCC(C2)C1C(=O)Nc1cc(F)ccc1F,0,0.16887029,16520 -148191,CN(C)Cc1cc(C(C)(C)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc(CN(C)C)c1O,0,0.668846,1393 -148205,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O,0,0.16280213,16944 -148236,Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1cccnc1,0,0.27954635,9747 -148256,CCCn1nnc(NC(=O)c2ccccc2Cl)n1,0,0.2141018,13363 -148257,C/C(Cl)=C/CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.27674615,9879 -148264,CC(C)NC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.12797041,19669 -148296,CCOCC(=O)N1CCc2ccccc21,0,0.16183059,17032 -148297,CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.16445361,16824 -148344,O=S(=O)(NCC1CCCO1)c1ccc(Br)s1,0,0.23260866,12205 -148352,CCOC(=O)c1ccc(NS(=O)(=O)CC)cc1,0,0.23673454,11977 -148405,CCCN(CC1CC1)C(=O)Nc1ccccc1C,0,0.18819207,15114 -148410,O=C(NCC(O)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0932131,21907 -148411,CCCc1cc(=O)n2[nH]c(-c3cc(OC)c(OC)c(OC)c3)nc2n1,0,0.45345008,4426 -148413,COc1ccc(Cc2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1,0,0.3380455,7492 -148421,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(O)cc2)NC(=O)N1,0,0.25041157,11229 -148433,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.1669727,16660 -148445,C=CCn1c(Cc2nc3ccccc3[nH]2)n[nH]c1=S,0,0.25999585,10711 -148447,CN(C)S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1,0,0.21435368,13354 -148454,c1ccc2c(CNn3cnnc3)cccc2c1,0,0.24604344,11480 -148457,COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.20564806,13879 -148494,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2)n1,0,0.067272946,23022 -148510,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,0,0.61775976,1912 -148518,Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C,0,0.62413305,1840 -148533,CCS(=O)(=O)n1nc(NCc2cccc(OC)c2)nc1NCc1cccc(OC)c1,0,0.1301914,19512 -148546,CN(C(=O)c1ccccc1)C1(C)CCS(=O)(=O)C1,0,0.13692509,19014 -148549,COc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.21938254,13046 -148566,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1,0,0.44579417,4609 -148568,CCC(C)NS(=O)(=O)c1cccs1,0,0.12711659,19740 -148589,CN(C)CCNC(=O)c1ccc(Cl)s1,0,0.22491324,12712 -148641,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.11756064,20383 -148656,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1Cl,0,0.09782089,21677 -148663,COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1,0,0.4706938,4108 -148679,Cc1cccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.34741905,7191 -148683,CCOc1ccc(C(=O)NCC2CCCO2)cc1,0,0.16655153,16698 -148694,O=C(O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.15759288,17367 -148698,Cc1ccccc1-n1c(N)cc(=O)[nH]c1=S,0,0.23105885,12319 -148716,CS(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2,0,0.09410835,21856 -148739,N/C(=N\O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.27228108,10102 -148746,CCOc1ccccc1OCC(O)CNC,0,0.24377823,11591 -148761,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,0,0.37005457,6473 -148764,Cc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cccnc1,0,0.122208945,20036 -148780,COc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1,0,0.30259773,8765 -148788,Cc1ccc(SCC(=O)NCCCN2CCOCC2)cc1,0,0.14504842,18337 -148821,CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.11825963,20334 -148838,CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.24766804,11384 -148843,COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1,0,0.24007978,11794 -148862,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC,0,0.2668345,10389 -148864,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccn2)CC1,0,0.23002635,12399 -148865,CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)c1,0,0.09480298,21823 -148871,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1,0,0.161216,17075 -148885,COc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1Br,1,0.27661878,9888 -148890,CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2,0,0.40233997,5577 -148901,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3C)CC2)ccc1F,0,0.30901632,8513 -148921,Cc1ccc2nc(-c3cccc(NC(=O)c4ccco4)c3)[nH]c2c1,0,0.82496005,333 -148923,COC(=O)C(O)(CC(=O)Nc1cccc(SC)c1)C(F)(F)F,0,0.23168212,12278 -148941,CCOC(=O)N1CCN(c2c(F)cc3[nH]c(=S)[nH]c3c2Br)CC1,1,0.2710942,10172 -148959,COc1ccc(CN2CCCCCC2)c(C)c1C,0,0.37864792,6230 -148977,Cc1cccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.22101532,12954 -148983,COc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C,0,0.2385243,11878 -148994,COc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1,0,0.1453339,18314 -149003,CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1,0,0.31824282,8167 -149012,CCOCC(=O)Nc1ccc(F)c(F)c1,0,0.07722761,22682 -149021,COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,0,0.24471314,11554 -149033,CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1,0,0.15873878,17269 -149043,COc1ccccc1OCc1ccc(C(=O)n2nc(C)c(Cl)c2C)o1,0,0.49573222,3652 -149050,Cc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.17553397,16036 -149077,N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,1,0.62092847,1882 -149089,CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.45570764,4381 -149099,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1cccc(C)c1,0,0.18338394,15496 -149105,COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1,0,0.15449812,17617 -149117,COc1ccccc1OCc1nc(Cc2ccc(Cl)cc2)no1,0,0.26119578,10653 -149118,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1,0,0.21661209,13227 -149134,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O,0,0.3090352,8512 -149140,Cc1ccccc1OCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.12573199,19825 -149150,CC(C)(C)c1ccc(S(=O)(=O)NCCOCC(F)(F)C(F)F)cc1,0,0.35431904,6988 -149209,CC(NC(=O)c1cccc(C(F)(F)F)c1)C1CCCO1,0,0.09056778,22050 -149216,COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1,0,0.6752859,1338 -149233,CCOC(=O)c1c(C)nc2c(C#N)cnn2c1C,0,0.3512348,7084 -149268,NC(=O)CCn1c(=O)oc2ccccc21,0,0.12739454,19718 -149289,Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.26123062,10650 -149307,Cc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.13800372,18919 -149313,O=C(NCCCN1CCOCC1)c1ccc(Br)s1,0,0.18189217,15612 -149326,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,0,0.4398523,4723 -149327,COC(=O)c1ccccc1NC(=O)Nc1cnccn1,0,0.13986698,18778 -149338,C=C(C)C(C)(C#CCN1CCCC1)OC(C)=O,0,0.22772121,12528 -149340,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.57669437,2436 -149341,CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21,0,0.313112,8378 -149346,CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2748862,9963 -149363,CCCN1CCC(NC(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.12877989,19600 -149382,O=C(Nc1ncc(C(F)(F)F)cc1Cl)C1COc2ccccc2O1,0,0.4307378,4921 -149392,COc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1,0,0.15431798,17634 -149407,CCCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21,0,0.26002088,10708 -149411,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.20413938,13979 -149445,S=c1[nH]nc(Cc2ccccc2)n1Cc1ccco1,0,0.24986465,11262 -149448,COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1,0,0.4391894,4737 -149481,Cc1nn(-c2ccccc2C(=O)O)c(=O)c2ccccc12,0,0.108491756,20976 -149489,Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C,0,0.25798982,10823 -149491,CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.4722508,4083 -149518,N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2,0,0.49575254,3651 -149525,Cc1ccc(C(N)=O)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.29008606,9250 -149538,CCC(=O)n1nc(-c2ccco2)nc1N,0,0.10687957,21072 -149553,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.18463382,15390 -149560,Cc1cc(C)c2nc(C(F)(F)F)nc(N3CC(C)OC(C)C3)c2c1,0,0.6722717,1363 -149577,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1,0,0.44334757,4655 -149591,CCN(CC)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.10910564,20935 -149627,CCc1ccc(N(CC(=O)NC)S(C)(=O)=O)cc1,0,0.13226974,19356 -149634,CCCc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)cc1,0,0.4073783,5453 -149683,O=C(NCCN1CCOCC1)c1cccc(Cl)c1,0,0.15118808,17891 -149689,COc1ccc(NC(=O)NCc2ccccn2)cc1OC,0,0.12138926,20110 -149699,CC(Sc1ccccn1)C(=O)Nc1ccccc1,0,0.15139118,17875 -149702,O=C(NCc1ccccn1)Nc1ccc(F)cc1,0,0.17258036,16260 -149713,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C)CC2)c1,0,0.16444403,16826 -149715,Cn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.21835744,13105 -149723,CCOCCc1nnc(NC(=O)c2cccs2)s1,0,0.15775378,17350 -149728,Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C,0,0.27910945,9769 -149732,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCC(=O)O)c1C,0,0.2691028,10282 -149736,O=C(Cc1ccc(Br)cc1)N1CCCCCC1,0,0.15953249,17199 -149739,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.540494,2909 -149748,O=C1CNC(=O)N1Cc1ccc(Br)cc1,0,0.23745944,11944 -149752,Cc1ccccc1NC(=O)CC1SCCNC1=O,0,0.1021436,21400 -149754,Cc1csc(NC(=O)CSCC(=O)Nc2ccccc2)n1,0,0.15594274,17507 -149757,O=C(Nc1c(F)cc(F)cc1Br)c1cc2nc(C(F)F)cc(C(F)F)n2n1,0,0.53735036,2949 -149806,COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.19799587,14412 -149818,Cc1c(C(=O)NCc2ccccn2)oc2ccccc12,0,0.25139594,11172 -149821,Cc1c(Cl)cccc1NC(=O)CSCc1cc(=O)[nH][nH]1,0,0.21374607,13382 -149825,COc1cccc(-c2csc3nc[nH]c(=O)c23)c1,0,0.4811424,3918 -149860,CCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S,0,0.28216666,9614 -149870,Cc1cccc(C)c1NC(=O)CNc1ccccc1,0,0.20344245,14027 -149893,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2,0,0.7552271,728 -149911,CCOC(=O)Nc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.33277962,7665 -149920,CC(=O)CCc1ccc(OCCCCn2cncn2)cc1,0,0.16830489,16574 -149942,O=C(NCc1ccco1)c1nc2ncccn2n1,0,0.1062865,21119 -149947,O=C(c1ccc(Br)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.20872447,13694 -149962,COC(=O)C1CCN(C(=O)C2CCCCC2)CC1,0,0.085748,22291 -149968,Cc1cc(C)c(OCC(=O)Nc2cccc(O)c2)cc1C,0,0.4900324,3764 -149972,CCCCC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.106204525,21126 -149983,COc1ccccc1Nc1nc(N)nc(CSCCO)n1,0,0.35222134,7056 -149992,COc1nc(-c2ccccc2)ccc1-c1noc(C)n1,1,0.5791105,2405 -149994,COc1ccc(C)cc1NC(=O)CSc1nc(SC)ns1,0,0.26153445,10637 -150017,Cc1ccc(NC(=O)c2ccc3ccccc3n2)nc1,0,0.4943857,3682 -150021,C=CCn1c(Oc2cc(C)ccc2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.27923515,9763 -150024,O=C(c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.19418463,14689 -150025,CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)(C)C)c1,0,0.273375,10044 -150034,CC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21,0,0.1984247,14384 -150037,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1,0,0.3050439,8667 -150044,COCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,0,0.21153064,13496 -150050,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F,0,0.12948333,19557 -150056,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.11873733,20296 -150087,COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.16677222,16686 -150099,Cn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1,0,0.1868526,15215 -150117,O=C(c1ccccc1F)N1CCN(c2ccccc2F)CC1,0,0.15555851,17533 -150125,CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.15041077,17948 -150126,CCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.27270123,10085 -150134,CCOc1ccc(N2CC(C(=O)OC)CC2=O)cc1,0,0.13092735,19466 -150152,O=C(Nc1cccnc1)c1ccc(COCC(F)(F)F)cc1,0,0.18363649,15476 -150181,CC(=O)N(C(C)=O)c1ccc2nc(C)[nH]c(=O)c2c1,0,0.2581006,10816 -150185,Cn1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21,0,0.37575048,6322 -150208,CCN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.34752658,7183 -150248,CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.090577014,22049 -150291,Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1,0,0.38016105,6196 -150292,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1,0,0.31545097,8282 -150300,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3,0,0.48785833,3804 -150307,COc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1,0,0.1318056,19390 -150336,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(C)cc1,0,0.19984333,14289 -150353,CCc1cccc(NC(=O)NC2CCCCC2)c1,0,0.21851543,13096 -150366,COc1cc(OC)c(-c2nc3cnccc3n2C)cc1OC,0,0.46355468,4230 -150373,NC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1,0,0.14845462,18078 -150383,Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)c1,0,0.35922444,6811 -150384,CCOCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.18203601,15600 -150387,CCCCC(=O)Nc1nnn(CCC)n1,0,0.14149849,18651 -150394,COc1c(C)cccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.3564361,6911 -150428,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,0,0.40273812,5565 -150430,O=C(Cn1nnc2ccccc21)NCc1ccccc1,0,0.1817712,15624 -150434,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)CC(C)O1,0,0.17928953,15790 -150451,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1,0,0.19415453,14693 -150455,CS(=O)(=O)NCCC1=CCCCC1,0,0.2183132,13112 -150464,CCC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.3094759,8495 -150490,CN1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1,0,0.22591224,12647 -150492,COc1ccc(NC(=O)CCC2CCCC2)cc1OC,0,0.23809135,11904 -150534,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.22129579,12937 -150594,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1,0,0.14607626,18258 -150596,CCOc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.4715202,4094 -150599,Cc1cc(C)nc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)n1,0,0.12722869,19733 -150600,CCOC(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,0,0.095296845,21799 -150608,O=C(Oc1ccc2c(c1)OCC2=O)c1ccccc1,0,0.31523946,8294 -150621,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08846578,22159 -150625,COC(=O)c1ccc(OCCn2cnc3ccccc3c2=O)cc1,0,0.2635415,10545 -150626,Cc1cc(C(=O)Nc2cccnc2)no1,0,0.19734317,14456 -150634,CC(=O)c1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.09681663,21727 -150635,O=C(NCC1COc2ccccc2O1)c1ccccc1,0,0.23820548,11895 -150655,CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.43166494,4905 -150658,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C,0,0.62949884,1779 -150659,Cc1nc(SCc2ccccc2C)n[nH]1,0,0.2274799,12542 -150661,Cc1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.105497144,21172 -150688,O=c1cc[nH]c2c(C(F)(F)F)cccc12,0,0.29809782,8954 -150694,O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.28996867,9259 -150708,COc1cccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc12,0,0.3184249,8162 -150722,CCOc1cc(CN2CCCCC2)ccc1OC,0,0.20829521,13713 -150745,COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1,0,0.23008384,12394 -150755,O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.09928062,21572 -150787,CCOc1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.21061224,13564 -150789,CCOC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.32273322,7989 -150795,COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1,0,0.4540027,4415 -150815,CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.7387729,846 -150820,Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,0,0.15766275,17361 -150821,COc1ccc(CCNC(=O)NC(C(F)(F)F)C(F)(F)F)cc1OC,0,0.12083385,20139 -150823,CCOC(=O)c1[nH]c(=O)c2ccccc2c1O,0,0.347181,7200 -150834,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.117342606,20397 -150841,C=CCn1c(SCC(N)=O)nnc1-c1cc(Br)ccc1O,0,0.19861938,14366 -150853,Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1,0,0.39917845,5684 -150920,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.247942,11370 -150941,CCOc1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.6105147,2011 -150977,COc1ccc(C)cc1NC(=O)NCCC1=CCCCC1,0,0.12020928,20194 -151004,CCN(CC)S(=O)(=O)c1cccc2nonc12,0,0.14350034,18480 -151032,COC(=O)CSc1nnc(-c2ccccc2OC)o1,0,0.1523093,17797 -151073,Cc1ccc(SCCC(=O)NCC2CCCO2)cc1,0,0.16852418,16553 -151076,COc1ccc(CNC(=O)c2cccc(N(C)C)c2)cc1,0,0.19913529,14335 -151077,COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1,0,0.6657788,1430 -151099,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2Cl)n1O,0,0.49043894,3755 -151165,COc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC,0,0.22446685,12746 -151170,CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1,0,0.37649304,6294 -151174,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.15162943,17853 -151182,O=C(Nc1ccc(F)cc1F)c1ccco1,0,0.19561459,14577 -151186,O=C(CN1CCOCC1)NC1CC2CCC1C2,0,0.13757564,18956 -151188,CCCCn1cnc2cc(NCc3ccncc3)ccc21,0,0.5187266,3248 -151221,Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1,0,0.5799127,2388 -151229,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1,0,0.13137007,19424 -151230,COc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.12073108,20148 -151234,COc1ccc(Br)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.2450607,11540 -151263,O=C(CSc1nc2ccccc2[nH]1)N1CCCCC1,0,0.14454,18388 -151305,COCc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC,0,0.36551517,6602 -151315,CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1,0,0.21455243,13344 -151348,CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.18879619,15074 -151372,CCOC(=O)C1CCCN(C(=O)Nc2cccc(Cl)c2)C1,0,0.12594627,19814 -151379,O=C1CC(c2nc3ccccc3[nH]2)CN1c1ccccc1,0,0.31110036,8447 -151386,COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1,0,0.2771362,9864 -151400,CCC(=O)Nc1nc(OC)cc(OC)n1,0,0.1840784,15436 -151401,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccccc1,0,0.42807537,4979 -151410,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1,0,0.23441783,12097 -151414,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.13289335,19305 -151424,CC(Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14557847,18299 -151443,Cc1ccc(C)c(OCCCC(=O)O)c1,0,0.19339791,14751 -151451,CCOCc1cc(C2NC(=O)NC(C)=C2C(=O)OCC)ccc1OC,0,0.24748766,11389 -151460,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccnc1,0,0.18765363,15147 -151479,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1Cl,0,0.09437391,21844 -151545,Cc1ccc(C(C)C)c(Oc2nnnn2-c2ccccc2)c1,0,0.514331,3320 -151547,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nonc2N)n1,0,0.13166454,19400 -151550,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.10478156,21212 -151555,O=C(C1CCCCC1)N1CCN(c2ccccc2F)CC1,0,0.13851821,18876 -151557,COc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1,0,0.16571316,16745 -151569,C=CCn1cnc2c(NCc3ccccc3)ncnc21,0,0.38781658,5985 -151574,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3ccccc32)cc1,0,0.18637785,15255 -151597,Cc1ccc(S(=O)(=O)NC2CCCC(C(=O)O)C2)cc1,0,0.19157991,14888 -151618,CN(C)C(=O)c1ccccc1-c1ccccc1,0,0.32071686,8073 -151620,CCN1CCN(Cc2c(OC)ccc3ccccc23)CC1,0,0.32322517,7969 -151627,Cc1cc(F)c(F)c(C(=O)NC2CC2)c1Cl,0,0.30559683,8644 -151628,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.14158715,18645 -151629,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1,0,0.13289775,19304 -151634,COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.19886707,14352 -151655,CCOC(=O)CNC(=O)COc1ccc(Cl)cc1Br,0,0.20828511,13715 -151699,COC(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)nc1C,0,0.49400604,3687 -151700,COCCNC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.09354584,21888 -151724,Cc1cccc(C(C)(C)C)c1OCCn1ccnc1,0,0.3446439,7272 -151725,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10784131,21026 -151733,CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1,0,0.20303327,14055 -151755,O=C(CC(Nc1ccc(F)cc1)C(=O)O)c1ccccc1,0,0.2819284,9629 -151760,CC(C)C(=O)NCCc1nc2ccccc2n1C,0,0.17563282,16027 -151784,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12,0,0.11096758,20822 -151786,CCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.12941958,19562 -151795,CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1=O,0,0.4005731,5635 -151796,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1,0,0.22628792,12628 -151828,Cc1cc(C)c(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1,0,0.4041266,5523 -151846,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2C)cc1C,0,0.18394779,15445 -151853,COc1ccc(OC)c(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.27718312,9863 -151856,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)n1,0,0.5740877,2468 -151872,CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CCCC2=O)N1,0,0.2761854,9906 -151879,COC(=O)c1nnn(-c2nonc2N)c1CSCCO,0,0.19852802,14373 -151885,C=CCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21,0,0.40057024,5636 -151953,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.1664476,16703 -151960,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.15833455,17295 -151968,CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1,0,0.1422135,18587 -151981,Cc1nc2c([nH]c3ccc(Br)cc32)s1,0,0.5933571,2220 -151982,COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.33146137,7704 -151984,CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,1,0.45485753,4401 -151991,COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.1925137,14817 -151993,COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O,0,0.34999043,7117 -152002,O=C(c1cc2ccccc2oc1=O)N1CCCC1,0,0.14281948,18534 -152003,CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F,0,0.2166594,13221 -152004,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20530774,13901 -152014,COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1,0,0.39570105,5775 -152024,CCCN(CCC)c1nc2ccccc2n2c(C)nnc12,0,0.24659973,11441 -152044,COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1,0,0.21173538,13480 -152067,COCC(=O)Nc1cccc(Br)c1,0,0.1609319,17092 -152078,Cc1nn2c(-c3ccccc3)nnc2c2ccccc12,0,0.269053,10287 -152088,Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1,0,0.2947406,9082 -152104,Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O,0,0.0980107,21663 -152125,O=C(NCc1ccco1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.123503536,19960 -152127,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3)ccc21,0,0.49226332,3719 -152136,CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)c(C)c1,0,0.637789,1697 -152138,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18803237,15120 -152171,O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.39955708,5666 -152179,CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,0,0.32825154,7798 -152190,NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.14006568,18760 -152203,CCOC(=O)Nc1ccc(NC(=O)c2c(OC)cccc2OC)cc1,0,0.3779018,6248 -152211,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.09329437,21903 -152231,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl,0,0.4444597,4633 -152237,Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1,0,0.17814307,15855 -152245,CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.17924078,15793 -152247,CCN(Cc1ccccc1)C(=O)c1ccccc1C,0,0.15665714,17445 -152248,COc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C,0,0.33350134,7642 -152270,COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC,0,0.7969258,471 -152285,CCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1,0,0.29435742,9094 -152286,C=CCN(c1ccc(C(N)=O)cc1)S(C)(=O)=O,0,0.17999507,15740 -152287,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1,0,0.12600634,19811 -152288,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,0,0.37030238,6467 -152324,Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1,0,0.29669836,9003 -152344,CCOC(=O)CSc1cc(C)nc(N)n1,0,0.18638176,15254 -152355,COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1,0,0.5140043,3329 -152366,COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1,0,0.48687488,3824 -152370,COc1nc(C)ccc1-c1noc(-c2ccccn2)n1,0,0.27652395,9891 -152375,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.07471987,22753 -152384,CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,1,0.39134926,5884 -152392,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1,0,0.118936814,20269 -152394,COc1ccc(S(=O)(=O)N2CCCCC2)cc1Br,0,0.23396721,12124 -152400,CCOC(=O)Nc1nnc(-c2cccc(OC)c2)s1,0,0.26771647,10347 -152408,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.10817837,21000 -152413,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.30622017,8624 -152415,Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.14433964,18405 -152442,COc1cccc(NC(=O)c2ccccc2SC)c1,0,0.25728917,10863 -152465,COc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1,0,0.30953917,8493 -152479,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.15685369,17427 -152488,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2,0,0.5103921,3379 -152493,COc1ccccc1CNC(=O)COc1ccccc1OC,0,0.16842297,16566 -152522,Cc1ccsc1C=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.49464872,3674 -152528,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.09569891,21781 -152531,C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1O,0,0.40036476,5646 -152537,Cc1c(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.09164881,21994 -152548,Cc1noc(C)c1C(=O)NCc1cccs1,0,0.156665,17443 -152560,COc1ccc(NC(=O)NCc2cccnc2)cc1OC,0,0.14226133,18582 -152580,Cc1ccc2nc(SCC(=O)O)nc(C)c2c1,0,0.25050417,11224 -152584,NC(=O)c1c(-c2cccs2)csc1N,0,0.32044843,8085 -152587,CC(=O)c1ccc(NC(=O)CSCCO)cc1,0,0.114532605,20584 -152591,COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1C,0,0.33738923,7511 -152601,CC(=O)c1ccc(Cc2cnc(N)s2)cc1,0,0.28600737,9443 -152604,CCCc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1,0,0.34364608,7303 -152610,COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1,0,0.2815888,9647 -152611,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccco1,0,0.1429228,18524 -152635,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.13478631,19177 -152646,Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,0,0.1016071,21433 -152648,CCN(C(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1,0,0.29949236,8886 -152663,Cc1c(N=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(=O)n(-c2ccccc2)n1C,0,0.25342178,11056 -152664,C=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21,0,0.72323465,955 -152682,CCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1,0,0.15881684,17264 -152686,O=C(NCc1ccco1)c1ccc(COCC(F)(F)F)cc1,0,0.23467426,12086 -152696,CN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1,0,0.20192061,14125 -152700,O=C(NCc1nc(-c2ccccc2)no1)c1cccs1,0,0.16443935,16827 -152708,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.14480285,18362 -152762,CCOc1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl,0,0.23137935,12302 -152763,Cc1ccc(NC(=O)CN2CCCCCC2)c(Br)c1,0,0.19989955,14287 -152771,CCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.28442654,9509 -152798,CN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(C)C1=O,0,0.15205242,17817 -152833,COC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.10194827,21414 -152840,Cc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1,0,0.32187998,8026 -152917,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.2210257,12953 -152934,CCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CC,0,0.17705928,15932 -152939,CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCC2)c1,0,0.07010589,22927 -152965,C=CCNC(=O)c1ccc(OC)cc1OC,0,0.13399443,19223 -152972,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.17613275,15994 -153021,CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.2430319,11636 -153041,Cc1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1,0,0.11589547,20492 -153075,CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1,0,0.17282863,16242 -153085,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.12565142,19828 -153101,CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.44571,4611 -153128,Cc1ccc(O)c(NC(=O)COc2cc(C)ccc2C)c1,0,0.42357516,5059 -153140,CCC(CC)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.10255095,21369 -153146,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1,0,0.6803828,1278 -153161,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(OC)c2ccccc2)cc1,0,0.14843933,18080 -153168,Clc1ccc(OCCCn2cncn2)cc1Cl,0,0.30780956,8564 -153179,CCOc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.13100022,19456 -153188,Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1,0,0.25738972,10860 -153203,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.42593247,5022 -153211,Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.27425438,10003 -153227,O=C(O)COc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.27439034,9993 -153281,CCNc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1,0,0.16067097,17113 -153285,C=CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)OC)cc1Cl,0,0.5086105,3413 -153289,CCc1c(C)nc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O,0,0.2805635,9701 -153307,COc1ccc(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc1,0,0.51355046,3334 -153308,Nn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12,0,0.17309706,16217 -153331,O=C(CCC1COc2ccccc2O1)Nc1ncccc1O,0,0.22468512,12729 -153347,CCOc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1,0,0.22247092,12869 -153352,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1,0,0.114674315,20574 -153359,COC(=O)Cn1cc(C(=O)OC)c2ccccc21,0,0.1724334,16272 -153369,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.22518544,12688 -153396,O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.5356499,2971 -153417,COc1ccccc1CNC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,0,0.15902197,17243 -153423,Cc1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C,0,0.25312164,11070 -153481,CCS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.120225854,20191 -153499,COc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1,0,0.6257935,1822 -153510,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)cc1C,0,0.19323325,14767 -153524,Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1,0,0.29941216,8893 -153525,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.21247633,13442 -153536,CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1,0,0.37021288,6471 -153567,Cc1cccc(C)c1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21,0,0.094316185,21846 -153594,COc1cccc(-c2noc(CCC(=O)NC3CCCCC3)n2)c1,0,0.11656038,20444 -153607,O=C1C2ON(c3ccc(Cl)cc3)C(c3ccco3)C2C(=O)N1c1ccccc1,0,0.59628296,2177 -153618,CCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3,0,0.32202506,8015 -153628,Oc1ccc(C(=S)N2CCCCC2)cc1Cl,0,0.29015952,9245 -153651,CCOCCCNC(=O)c1ccccc1SC,0,0.14053102,18724 -153656,COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1OC,0,0.23692334,11966 -153663,Cc1cccc(NC(=O)Nc2cc(C)on2)c1,0,0.2172477,13174 -153679,CCC(Sc1nnnn1C)C(=O)Nc1nccs1,0,0.1339716,19225 -153691,CC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.13115998,19442 -153710,CC1CCCN(C(=O)Cc2ccc(F)cc2)C1,0,0.06622635,23046 -153741,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.23527752,12054 -153746,O=C(O)CSC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.1280979,19656 -153749,COc1ccccc1NC(=O)CCC(=O)Nc1ccccc1OC,0,0.16753958,16621 -153758,COC(=O)C1=C(C)Nc2ncnn2C1c1ccccn1,0,0.14797032,18120 -153768,CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.15379176,17677 -153776,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1,0,0.10635195,21110 -153781,CSc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.113597274,20647 -153782,CCOc1cc(C(=O)NC(C)c2ccncc2)cc(OCC)c1OCC,0,0.30310646,8745 -153786,COc1ccccc1-c1nnc(SCC(=O)OC(C)C)o1,0,0.19740121,14452 -153797,CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2,0,0.17373297,16170 -153800,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)cc1,0,0.47267213,4072 -153817,CC(C(=O)NCc1ccccc1)N1C(=O)C2CC=C(Cl)CC2C1=O,0,0.10288063,21349 -153818,CS(=O)(=O)N1CCN(C(=O)c2ccccc2)C1,0,0.11240783,20726 -153844,COC(=O)c1cc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc(C(=O)OC)c1,0,0.097575426,21685 -153871,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1,0,0.11124635,20804 -153903,COc1cccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)c1,0,0.08268356,22449 -153925,CCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.09949463,21564 -153927,CCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1,0,0.19310296,14783 -153935,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1C,0,0.56271356,2594 -153952,O=C(O)CCC(=O)c1c[nH]c2ccccc12,0,0.15082735,17920 -153974,Cc1ccc(-c2nc(N)n(C(=O)c3cccnc3)n2)cc1,0,0.27046818,10206 -154016,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2C)cc1,0,0.14038628,18738 -154050,CNc1nc(SC)nc(N2CCOCC2)n1,0,0.1959368,14549 -154056,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.16608682,16723 -154069,C#CCN(C#N)c1nc(NCC)nc(NC(C)C)n1,0,0.338555,7474 -154076,O=C(Cc1cccs1)NCc1ccc2c(c1)OCO2,0,0.15111706,17897 -154077,C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC,0,0.3291991,7767 -154083,O=C(NCc1cccnc1)Nc1ccc(F)cc1F,0,0.15799145,17324 -154084,COCCSc1ccccc1C(=O)N1CCCC1,0,0.17399146,16148 -154100,CCOc1ccc(Cc2nnc(N)s2)cc1OCC,0,0.3256686,7882 -154123,CS(=O)(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.12147572,20106 -154126,CCOc1cc(C(=O)N2CCC3(CC2)OCCO3)cc(OCC)c1OCC,0,0.19348873,14741 -154158,CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.3408462,7384 -154166,CCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCC(=O)OCC)NC(=O)N1,0,0.18953457,15031 -154167,O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1,0,0.4403896,4712 -154176,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,0,0.19406709,14705 -154193,CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.31843084,8161 -154194,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCN1CCOCC1,0,0.21665873,13222 -154205,Cc1ccc(SC(C)c2nc(-c3ccncc3)no2)cc1,0,0.45979577,4312 -154213,CCc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.39316183,5839 -154223,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.30439556,8693 -154231,CCC(Oc1ccccc1)C(=O)NCc1cccnc1,0,0.12907584,19576 -154244,COc1ccccc1-c1noc(-c2ccco2)n1,0,0.25092664,11195 -154259,Cc1nc(C)n(CC(O)COc2ccc3ccccc3c2)n1,0,0.31636557,8255 -154265,Nc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1,0,0.07477039,22750 -154267,CCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1,0,0.17775056,15891 -154300,COc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.12526304,19854 -154313,CNc1nc(N)c(C(=O)C(C)(C)C)s1,0,0.26975438,10249 -154343,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.1505637,17937 -154353,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14330432,18493 -154376,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2,0,0.36468732,6632 -154381,Cc1ccccc1CSc1nnc(C)n1N,0,0.14910488,18032 -154421,COCCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.29382777,9113 -154431,CCOC(=O)C1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1,0,0.0860428,22281 -154521,CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.43537235,4822 -154528,CC1CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC(C)O1,0,0.31322673,8370 -154557,CCN1C(=O)c2c(C)nc3ccccc3c2C1=O,0,0.39935857,5677 -154564,O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1,1,0.8992622,86 -154577,CCOC(=O)c1ccc(NC(=O)CSc2nc(SC)ns2)cc1,0,0.25658116,10902 -154601,CCOC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,0,0.16994363,16454 -154603,Cc1cccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccccc2)c1,0,0.2550969,10966 -154613,Cc1cc(C(F)F)n2nc(C(=O)NCc3ccccc3F)nc2n1,0,0.1400398,18764 -154629,COc1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O,0,0.12530501,19851 -154639,Cc1ccc(NC(=O)c2ccccc2)s1,0,0.30203453,8784 -154675,COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.22078647,12970 -154679,COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.25267473,11093 -154722,CC(C)C(=O)Nc1cccc(C(=O)NC2CCSC2=O)c1,0,0.09680973,21729 -154723,COC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1F)C(F)(F)F,0,0.16242833,16969 -154735,O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.15692839,17419 -154737,CN(C)c1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.089101195,22126 -154739,COc1ccc(OC)c(-n2c(-c3cccc(O)c3)n[nH]c2=S)c1,0,0.41092047,5364 -154796,COc1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.13863122,18866 -154799,CC(=O)c1ccc(NC(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1,0,0.27612722,9912 -154818,Cc1ccc(C(=O)CC(C(=O)O)n2ccc(C)n2)cc1,0,0.17310359,16216 -154828,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.16857138,16547 -154832,CN(C)C(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.22510152,12693 -154848,O=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1,0,0.17216681,16290 -154858,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.21031603,13587 -154875,Cc1cc2ncn(CCOc3ccccc3C#N)c2cc1C,0,0.6348544,1727 -154881,CCCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.13650575,19044 -154882,CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1,0,0.093380444,21895 -154891,CC12CCC3(CO)COC(c4ccccc4O1)C2C3,0,0.25091708,11196 -154895,COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.10140236,21445 -154903,Clc1ccc(CSc2ncccn2)cc1,0,0.21544193,13309 -154913,CCCCCc1c(C)nc(NCc2ccccc2)[nH]c1=O,0,0.22692005,12579 -154927,O=C(NCc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,0,0.18315928,15509 -154953,COCCn1c(COC)nc2ccccc21,0,0.17479058,16078 -155009,Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1,0,0.12539592,19849 -155021,O=C(Nc1nccs1)c1ccc(COc2ccccc2Br)o1,0,0.43964538,4727 -155030,CCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N,0,0.26057044,10680 -155037,COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc1,0,0.30116045,8814 -155080,CCC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.2364065,11997 -155093,COC(=O)C(NC(=O)C(C)Oc1ccccc1)C(C)C,0,0.11473319,20566 -155098,COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(OC)c1,1,0.30167502,8796 -155121,CC(=O)Nc1ccc(C(=O)CSc2nnc(C)o2)cc1,0,0.20000847,14280 -155135,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1,0,0.19320962,14769 -155140,CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1,0,0.15366611,17687 -155148,CCc1cc(C)cc(OCCNC(=O)c2ncn[nH]2)c1,0,0.17296794,16227 -155161,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.09531406,21798 -155162,COc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.530091,3058 -155177,CC(=O)NCCOc1ccc2oc3ccccc3c2c1,0,0.4080341,5438 -155187,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1,0,0.2346655,12087 -155210,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.26152575,10638 -155250,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1,0,0.13799849,18920 -155265,CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.15300556,17748 -155267,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.09763801,21683 -155296,COC(=O)COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.26198035,10612 -155320,O=c1ccnc(SCc2ccccc2Cl)[nH]1,0,0.27840954,9809 -155362,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1,0,0.18908615,15058 -155387,CC(C)Oc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1,0,0.36743155,6548 -155405,CC(C)OCC(O)CN1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1,0,0.23021062,12382 -155425,COc1cc(-c2csc(C)n2)ccc1O,0,0.30034792,8854 -155437,Cc1ccc(NCC(O)C(O)C(O)CO)cc1C,0,0.21664265,13225 -155443,CC(C)c1cc(C(N)=O)c(NC(=O)C2CCC2)s1,0,0.21226507,13455 -155446,NS(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)cc1,0,0.1709294,16385 -155462,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN=C1Cc1ccccc1,0,0.4154838,5263 -155479,O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1,0,0.2448057,11549 -155514,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.31375194,8345 -155519,CC(C)C(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.26530617,10458 -155563,CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1,0,0.15658924,17453 -155590,O=C(O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.24286073,11648 -155606,CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1,0,0.34443176,7282 -155609,O=C(CN1CCOCC1)Nc1cccc(Br)c1,0,0.15710805,17407 -155615,CCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.17807908,15861 -155616,Cc1nc2ccccc2c(=O)n1NC(=O)C1CCCCC1,0,0.17884842,15812 -155626,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)no1,0,0.105165966,21194 -155628,Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,0,0.1696833,16471 -155645,COC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.35872844,6829 -155676,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(C)(C)CO,0,0.26039177,10689 -155686,COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1,0,0.55347663,2720 -155698,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1,0,0.707496,1081 -155717,O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.24936715,11299 -155746,Cc1ccc(C(=O)n2cnnc2N)cc1C,0,0.121201135,20121 -155753,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1,0,0.14009686,18758 -155759,CCOCC(=O)Nc1cccc(C(=O)OCC)c1,0,0.14399126,18434 -155764,COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.20472895,13940 -155772,CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC,0,0.19770846,14436 -155795,CCOCCCNC(=O)Cc1ccc(OC)c(OC)c1,0,0.093938984,21867 -155827,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.12017321,20200 -155844,COc1ccc2cnn(-c3ccccc3)c(=O)c2c1OC,0,0.44736195,4587 -155850,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccnc1)c1cc2ccccc2o1,0,0.3173986,8198 -155878,CC(=O)NCCOc1cccc2ccccc12,0,0.21365656,13391 -155891,CSc1ccccc1C(=O)Nc1cccc(C(C)O)c1,0,0.22738309,12551 -155900,CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1,0,0.11333788,20664 -155901,COC(=O)c1cc(Cl)c(N)cc1OC,0,0.31669724,8234 -155910,CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1,0,0.13015923,19514 -155921,CC(NC(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1,0,0.23562235,12038 -155930,OC(COC1CCCCC1)CN1CCN(c2ccccc2)CC1,0,0.25939375,10744 -155966,CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1,0,0.09077743,22041 -155984,C/C=C(\C)c1nnc(NC(=O)c2ccco2)s1,0,0.2561805,10921 -155991,CCOC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.15868902,17274 -155993,COc1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.17268518,16251 -155995,COc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1OC,0,0.20047943,14237 -156015,CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.16082858,17100 -156037,Cc1cc(C)cc(C(=O)n2cnnc2N)c1,0,0.128188,19646 -156040,CC(C)=CC(=O)N1CCCc2ccccc21,0,0.27113077,10168 -156046,Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1,0,0.22031051,13006 -156048,CCn1c(O)c(C=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.13432533,19202 -156059,COC(=O)c1ccccc1NC(=O)NCc1ccc(OC)c(OC)c1,0,0.16874486,16533 -156084,CCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1,0,0.09811408,21656 -156088,CC(=O)Nc1cccc(-c2nnc3n2CC(C)S3)c1,0,0.18284272,15536 -156093,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2)cc1,0,0.49011692,3763 -156105,CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1,0,0.1858855,15296 -156124,COC(=O)C1=C(C)Nc2ncnn2C1c1ccco1,0,0.19278407,14801 -156144,CCC(C)c1ccc(OCC(=O)O)cc1,0,0.20361023,14016 -156171,CCOC(=O)C1CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.059759278,23218 -156174,COc1cc(OC)cc(C(=O)NCc2cccnc2)c1,0,0.16672558,16689 -156182,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O,0,0.064819634,23081 -156191,CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1,0,0.21831879,13111 -156201,NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.24274941,11654 -156206,CN1C(=O)CC(n2c(CO)nc3ccccc32)C1=O,0,0.19526453,14602 -156221,CCC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.36439547,6647 -156226,CC1CCN(CC(=O)NCc2ccccc2)CC1,0,0.28346705,9550 -156263,O=C(NCCc1ccccc1)NC1CCCCC1,0,0.13833573,18896 -156296,CCCN1CCC(NC(=O)CC#N)CC1,0,0.1628011,16945 -156298,CCOCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.23571935,12035 -156299,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O,0,0.16332331,16907 -156314,CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1,0,0.2108662,13554 -156324,CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nnc1-c1cccs1,0,0.38968143,5936 -156349,O=C(O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1,0,0.064728804,23084 -156353,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCCN1CCOCC1,0,0.33932054,7437 -156354,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1,0,0.13584481,19100 -156356,CC(C)Oc1ccc(NC(N)=O)cc1,0,0.20727237,13776 -156357,Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1,0,0.09812951,21655 -156395,Cc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1,0,0.16765097,16611 -156399,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,0,0.109690726,20898 -156400,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCC1,0,0.11262051,20714 -156406,O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1,0,0.49365434,3695 -156411,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,0,0.4138173,5297 -156424,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.19259404,14811 -156428,C=CCC(NCc1ccccc1)c1ccco1,0,0.23510762,12063 -156432,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCOCC1,0,0.06487174,23078 -156445,O=C1CCCc2c1[nH]c1ccc(Br)cc21,0,0.60146755,2111 -156446,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.15822116,17302 -156454,CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O,1,0.2394388,11834 -156456,COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.43574756,4817 -156464,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.16394606,16863 -156470,COc1cc(NC(=O)C2CCCO2)c(C(=O)O)cc1OC,0,0.08921938,22119 -156480,CS(=O)(=O)Nc1ccc2c(c1)C(=O)OC2,0,0.21057887,13568 -156484,CCC12CC3CC(C1)CC(C(=O)Nc1nn[nH]n1)(C3)C2,0,0.09876149,21609 -156509,COCCCNC(=O)Nc1ccc(Br)cc1Cl,0,0.14525662,18320 -156512,Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.2791714,9767 -156548,CN(c1cccc(NC(=O)Nc2cccc(Cl)c2)c1)S(C)(=O)=O,0,0.28630707,9426 -156552,COc1ccc(NC(=O)COc2ccccc2)c(OC)c1,0,0.22110988,12946 -156557,COc1ccc(Cl)cc1-c1nc(-c2ccncc2)no1,0,0.29462853,9086 -156562,COc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,1,0.115956545,20487 -156609,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1cccc2c1OCO2,0,0.7073728,1083 -156618,N#Cc1cccc(NC(=O)CSc2ccccc2)c1,0,0.16195102,17021 -156630,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC,0,0.12249714,20018 -156650,COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(Br)c1,0,0.37860575,6233 -156661,CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1,0,0.24939363,11297 -156664,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1,0,0.2711042,10170 -156683,CC(=O)/C(C(=N)N1CCN(c2cccc(Cl)c2)CC1)=C(\C)O,0,0.20601957,13856 -156689,O=C(OCc1c(Cl)cccc1Cl)c1cnccn1,0,0.3542042,6996 -156706,COC(=O)c1cc(C)sc1NC(=O)c1cccnc1,0,0.31400526,8337 -156733,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,0,0.10640562,21108 -156737,CC(=O)Nc1ccc(C)cc1NC(C)=O,0,0.17862764,15830 -156757,O=C(NCc1ccco1)c1ccc(Br)s1,0,0.20928583,13658 -156779,COc1ccc(CNC2CCCCC2)cc1,0,0.32231596,8008 -156803,COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC,0,0.66155523,1461 -156810,CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1,0,0.66634804,1422 -156817,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCO)cc1,0,0.26420528,10511 -156829,O=C(O)CCCc1nc2ccccc2s1,0,0.17409825,16137 -156835,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCOCC1,0,0.07054201,22909 -156846,O=C(O)CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.06477808,23082 -156856,CC(NC(=O)Nc1ccccc1O)(C(F)(F)F)C(F)(F)F,0,0.22911826,12459 -156911,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)o1,0,0.23532104,12049 -156929,CCCOc1ccc(C(=O)N2CCN(c3ccc(N)cc3Cl)CC2)cc1,0,0.51280147,3347 -156939,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCC1CCCO1,0,0.16559811,16751 -156940,Cc1cccc(NS(=O)(=O)c2cccs2)n1,0,0.1740164,16143 -156958,Cc1nc(CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cs1,0,0.25239852,11116 -156962,Cc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1,0,0.37392294,6362 -156982,COc1ccc(OC)c(N/C=C2/CCCCC2=O)c1,0,0.3910366,5893 -156987,Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.61088246,2001 -156995,CCOc1ccc2[nH]c(S(=O)(=O)CC)nc2c1Cl,0,0.52744365,3111 -157008,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.11894415,20267 -157013,COCCOCCn1c(CCCO)nc2ccccc21,0,0.18312861,15514 -157015,CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12,0,0.40517578,5500 -157027,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2F)=NO1,0,0.5590268,2649 -157033,COCCNc1nc(C)cc(-c2cc(C(=O)Nc3ccccc3)on2)n1,0,0.38444605,6071 -157036,O=C1CC2(CCCC2)Oc2ccc(F)cc21,0,0.11832537,20331 -157049,CC(C)(C)CN1C(N)=NC[C@@H]1c1ccccc1,0,0.15305059,17746 -157052,NCCCC[C@H]1CN=C(N)N1CCCCC1CCCCC1,0,0.23059888,12359 -157077,CC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.1585939,17278 -157124,CCN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C,0,0.12255767,20017 -157127,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccccc1,0,0.29043704,9233 -157136,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.3695008,6492 -157139,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.17002526,16448 -157143,CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.16377018,16879 -157145,COC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C,0,0.2692018,10276 -157158,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC,0,0.4456258,4613 -157176,CCN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.13038677,19501 -157190,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.2485054,11342 -157191,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.12024554,20188 -157231,C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,0,0.3483464,7158 -157233,CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl,0,0.1824005,15567 -157245,Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21,0,0.18758693,15152 -157258,CN(C)C(N)=NCCC[C@H](N)C(=O)O,0,0.113771856,20633 -157308,NC1(C(=O)O)CC1,0,0.20120987,14179 -157309,CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C,0,0.14868216,18064 -157313,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,0,0.29232532,9167 -157326,O=C(O)Cc1cnc[nH]1,0,0.120910615,20134 -157339,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.20251659,14092 -157364,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Br)cc1,0,0.13678694,19026 -157366,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)O)N1C(=O)c1ccccc1,0,0.29429936,9098 -157379,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1Cl,0,0.25815752,10812 -157385,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1C(CC)CC,0,0.10857621,20963 -157391,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(C#N)cc1,0,0.0628232,23135 -157421,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,0,0.7218643,973 -157438,COc1ccc(C2C(C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.19030948,14975 -157442,O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.19678481,14485 -157449,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.22418438,12767 -157455,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br,0,0.1420491,18606 -157465,CCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2c1=O,0,0.22429687,12757 -157477,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)CC1,0,0.16873212,16535 -157480,CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccco3)c(=O)c2c1,0,0.43049586,4926 -157482,COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC,0,0.058542676,23249 -157492,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.24977466,11270 -157551,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.72053015,990 -157559,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.14249559,18565 -157563,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.26750368,10358 -157569,CC(C)C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.18778105,15132 -157576,CCc1ccc2c(c1)C(=O)C[C@]1(CCC[C@H](C)C1)O2,0,0.1485569,18070 -157577,C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.24381389,11589 -157586,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.1798775,15754 -157590,CCOc1cccc(-c2nc3c(s2)CCc2onc(-c4cccc([N+](=O)[O-])c4)c2-3)c1,0,0.8270883,326 -157599,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.27826253,9819 -157625,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(OC)cc4)C(=O)N23)cc1,0,0.22044459,12994 -157626,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.22713615,12571 -157628,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C)cc4)C(=O)N23)cc1,0,0.21328853,13406 -157633,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(Br)cc1,0,0.5858652,2312 -157634,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.19732378,14457 -157646,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)O[C@H]1C,0,0.40316215,5557 -157684,COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.31318623,8371 -157705,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1,0,0.7439987,808 -157706,[C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,0,0.325487,7893 -157711,CCC1(CC)C(=O)Nc2ccccc21,0,0.20471631,13943 -157731,C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1,0,0.27760676,9845 -157743,Oc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,0,0.40262997,5571 -157763,Oc1ccc(C[C@@H]2CNCCN2CCC23CC4CC(CC(C4)C2)C3)cc1,0,0.4548909,4400 -157775,Oc1ccc(C[C@H]2CNCCN2CCc2cccc(F)c2)cc1,0,0.47228345,4082 -157777,CN(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCN(C)C,0,0.08853246,22156 -157787,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C2(C)CC2)CC1,0,0.19803819,14410 -157801,Cc1cc(C)cc(SCc2noc(C(=O)NCCN(C)C)c2C(=O)NCCN(C)C)c1,0,0.16842553,16565 -157802,CC(C)CCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.1785308,15838 -157809,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)O)CC1,0,0.22945265,12432 -157824,COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1OC,0,0.5650532,2567 -157827,COc1ccc(OC)c(C(=O)Nc2c(O)ccc3ccccc23)c1,0,0.6442564,1630 -157836,O=C(Nc1ccccc1)Nc1ccc(O)c2ccccc12,0,0.5251242,3139 -157857,CC(=O)c1ccc(O)c(CC=C(C)C)c1O,0,0.42298475,5073 -157859,COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.35666138,6901 -157871,CCCCN1CCNC[C@@H]1Cc1ccccc1,0,0.2643003,10505 -157874,CCC(C)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.36863306,6514 -157884,Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1205252,20166 -157885,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11154941,20777 -157896,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC,0,0.16051443,17127 -157942,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.22074606,12974 -157952,C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.30489692,8673 -157957,CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.107776046,21033 -157987,CCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1,0,0.14706527,18185 -158077,Cc1ccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1,0,0.13417663,19208 -158079,COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.2923603,9164 -158120,Cc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1,0,0.61959845,1894 -158152,CCCCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.18845272,15100 -158157,CCOC(=O)c1cccc(NC(=O)c2c(NCc3ccccc3)[nH]c(=O)[nH]c2=O)c1,1,0.23092085,12328 -158158,CCOC(=O)CSc1nnc(C)c(C)n1,0,0.15105549,17902 -158159,CCOC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.330687,7726 -158163,Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1,0,0.13491201,19168 -158174,O=C(NCCc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1,0,0.3115326,8428 -158180,Cc1ccc(-n2nnnc2-c2ccccc2Br)cc1,0,0.4326066,4878 -158197,COc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.4367628,4790 -158208,Clc1cc(/C=N\NC2=NCCN2)cc(Cl)n1,0,0.5311293,3039 -158213,COc1cc(C)c(CN2CCN(c3ncccn3)CC2)cc1C,0,0.3923064,5864 -158219,COc1cnn(-c2cccc(Cl)c2)c(=O)c1Cl,0,0.41323596,5311 -158234,COc1ccc(C(=O)N2CC(c3ccc(Cl)cc3)CC2=O)cc1,0,0.25026652,11239 -158236,OC(COc1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1,0,0.2786289,9791 -158244,Cc1ccc(-n2nnnc2-c2cccs2)cc1[N+](=O)[O-],0,0.3805687,6187 -158253,COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.22662452,12604 -158262,Cc1cc(-c2ccccc2)nc2c(Br)c(C(=O)O)nn12,0,0.26389468,10527 -158289,Cc1nn(C)cc1C(=O)c1ccccc1,0,0.16186924,17026 -158304,CCCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.2883374,9330 -158316,CC(C)N1CC(COc2ccccc2Cl)OC1=O,0,0.34168229,7354 -158322,CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl,0,0.2523243,11121 -158326,COc1ccccc1-n1c(-c2ccccc2F)nc2ccccc2c1=O,0,0.67642,1327 -158349,Cc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1,0,0.3530872,7035 -158356,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1,0,0.21234179,13451 -158361,CCCOc1ccc(N2C(=O)CC(NCC(=O)OCC)C2=O)cc1,0,0.1711333,16373 -158363,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12,0,0.54661584,2808 -158376,COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC,0,0.25000167,11255 -158437,CCCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21,0,0.24299677,11639 -158442,CCc1ccccc1NC(=O)C1CCCC1,0,0.1903041,14976 -158444,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O,0,0.847573,246 -158446,COc1cccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.5298143,3069 -158448,Cc1ccc(Nc2nnc(C)c3ccccc23)c(C)c1,0,0.42747888,4992 -158449,COc1ccc(CCNC(=O)c2ccnc(C(C)(C)C)c2)cc1OC,0,0.29004818,9253 -158455,CC(=O)Nc1ccc(S(=O)(=O)NC2C3(C)CCC(C3)C2(C)C)cc1,0,0.19704165,14472 -158468,CCOc1ccc(NC(=S)NS(=O)(=O)c2cc(Br)ccc2OCC)cc1,0,0.5013282,3544 -158474,COC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1,0,0.110374294,20858 -158478,Cc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.18968202,15016 -158482,O=C(Nc1ccc(Br)c(Br)c1)C1CCCO1,0,0.18299353,15522 -158492,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1,0,0.49496573,3671 -158496,N#Cc1ccc2c(c1)nnn2-c1ccccc1,0,0.21932411,13050 -158511,COc1ccc(/C=N/NC(=O)c2sccc2C)c2ccccc12,1,0.7153145,1030 -158513,O=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.3993677,5676 -158516,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1,1,0.6797656,1284 -158517,O=C(Cn1c(NCCCl)nc2ccccc21)c1ccc(Br)cc1,0,0.7354822,870 -158519,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,0,0.23575808,12031 -158531,CC(CCc1ccccc1)NC(=O)C1CC1,0,0.16024917,17147 -158547,Oc1cccnc1Sc1cccc(C(F)(F)F)c1,0,0.45731202,4345 -158553,Cn1ccnc1SCC(=O)c1ccc(F)cc1,0,0.16279928,16947 -158554,CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1,0,0.2827714,9585 -158558,CC/C(=N\N=C(/CC)c1ccccc1N)c1ccccc1N,0,0.47207487,4084 -158567,O=C(Nc1cccc(Cl)c1Cl)C1CCCC1,0,0.26876006,10303 -158601,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,0,0.14474119,18367 -158608,COc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1,0,0.20980988,13616 -158610,COc1ccccc1OC(=O)Cc1cccc2ccccc12,0,0.3178741,8177 -158611,CC(=O)n1nc(-c2ccccc2)cc1-c1ccccc1,0,0.30903605,8511 -158617,Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1Br,0,0.6837452,1260 -158625,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1,0,0.39675814,5743 -158642,Cc1cccc(C(=O)Oc2cccc3c(O)cccc23)c1,0,0.75344694,737 -158653,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,0,0.34515855,7251 -158654,CCCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC,0,0.45207974,4462 -158658,Cn1c(SCc2ccccc2F)nc2ccccc2c1=O,0,0.5059615,3454 -158678,O=[N+]([O-])c1ccc(Cl)cc1NCc1cccnc1,0,0.2841704,9516 -158709,CCC1CCC/C1=N\NC(=O)c1ccccc1C,0,0.27855426,9797 -158726,COc1cc(Br)cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.48880753,3781 -158730,Cc1ccc(CNC(=O)c2ccc(C)s2)cc1,0,0.24512257,11538 -158731,O=C(c1ccccc1)n1c(=O)c(F)cn(COCCBr)c1=O,0,0.1888664,15069 -158733,CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.184584,15396 -158763,CCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1,0,0.57383686,2474 -158767,COc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.27933463,9761 -158769,Cc1ccc(NC(=O)C2CCCC2)c(Br)c1,0,0.19199653,14865 -158780,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.25949797,10738 -158799,O=C(O)c1ccc(SCc2ccccc2)nc1,0,0.15202552,17819 -158828,CC(NC(=O)C1CCCC1)c1ccccc1,0,0.16150545,17057 -158839,O=S(=O)(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1,0,0.5748441,2454 -158840,COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3OC)n2)c(OC)c1,0,0.70285225,1120 -158851,CC(=O)Nc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1,0,0.8337711,295 -158859,Cc1cccc(N2Cc3ccc(Br)cc3C2)c1,0,0.61009985,2016 -158863,O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.20772056,13742 -158879,COc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC1CCCO1,0,0.27010176,10226 -158897,COC(=O)c1sccc1NC(=O)c1ccccc1Br,0,0.19942126,14314 -158908,CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.5192074,3241 -158910,COc1cccc(C(=O)NN2CCOCC2)c1,0,0.13781337,18932 -158923,CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.19504777,14613 -158932,Cc1cccc(C(=O)Nc2cccc3cccnc23)c1,0,0.4184675,5181 -158934,CC(=O)Nc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)cc1,0,0.09805849,21659 -158949,COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.28493372,9493 -158959,Cc1cccc(C)c1OCC(O)CN1CCc2ccccc2C1,0,0.42460963,5039 -158962,CCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.29589862,9037 -158964,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.19211698,14855 -158969,O=S(=O)(c1cccc2ccccc12)N1CCOCC1,0,0.16998349,16450 -158993,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1,0,0.22809337,12510 -158999,CCOc1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC,0,0.26016295,10702 -159001,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.21221973,13457 -159026,CN(C)N=Nc1ccc(S(=O)(=O)/N=C(\[O-])c2ccccc2)cc1,0,0.26191825,10615 -159036,O=C(Cc1cccc2ccccc12)Nc1ccccc1,0,0.3057743,8635 -159040,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(Cl)ccc1Cl,0,0.44117454,4696 -159041,COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Br,0,0.3655349,6601 -159050,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1,0,0.6607046,1467 -159076,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.5481405,2793 -159092,COc1ccc(OC(=O)COc2ccccc2C)cc1,0,0.3375596,7507 -159093,CCc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.49980488,3574 -159106,O=C(Cc1ccc(Cl)cc1)NCCc1ccc(F)cc1,0,0.31705624,8214 -159111,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1,0,0.28267366,9586 -159117,CC(NC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.4604138,4296 -159144,CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.7768868,578 -159149,CCOc1ccc(C(C)NC(=O)c2cccs2)cc1OCC,0,0.28299436,9571 -159182,COc1ccc(N(C)C(=O)c2sc(Cl)nc2C)cc1,0,0.34451675,7279 -159183,COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.3782203,6242 -159209,Cc1cccc(C)c1CC(=O)N1CCOCC1,0,0.091623016,21995 -159220,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC(C)C(=O)O,0,0.44480124,4621 -159223,Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1,0,0.49533615,3664 -159226,COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.116135724,20469 -159227,Fc1ccc(OCCOCCN2CCCC2)cc1,0,0.23773713,11927 -159231,CN1CCCCCC1=Nc1ccc([N+](=O)[O-])cc1,0,0.27057275,10203 -159245,O=C(NCCN1CCCC1)c1ccc(Br)cc1,0,0.16112338,17083 -159246,CC(CN1CCN(C)CC1)OC(=O)c1cccc(F)c1,0,0.24579535,11498 -159250,Cc1cccc(/C=C/c2onc(C)c2[N+](=O)[O-])n1,1,0.658108,1492 -159253,S=C(c1ccccc1)N1CCCC1,0,0.2063388,13835 -159268,C=CCNc1cc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,0.2332625,12168 -159279,CCC/C(=N\NC(=O)C1CC1)c1ccccc1,0,0.24746366,11390 -159285,COc1ccc(OC)c(C(=O)c2c(C)oc3cc(Br)c(O)c(CN(C)C)c23)c1,0,0.66596854,1428 -159308,COc1cc(C)c(C(=O)CC(=O)c2c(C)cc(OC)cc2C)c(C)c1,1,0.62984896,1778 -159347,CNCc1c(OCc2ccccc2)ccc2ccccc12,0,0.66579425,1429 -159353,CCOC(=O)C1(Cc2ccccc2)C(=O)Nc2ccccc21,0,0.31502843,8303 -159358,CN(C)c1ccc(CNCc2cccnc2)cc1,0,0.18975769,15010 -159377,Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.37741867,6265 -159388,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C,0,0.5799095,2389 -159396,CN(C)CC/C=C1\c2ccccc2Sc2cc(F)c(Cl)cc21,0,0.7847081,528 -159424,COc1ccc(OC)c(C(=O)c2ccccn2)c1,0,0.25995862,10715 -159436,Cc1cc(C)nc(NC(=O)c2c(F)c(F)c(F)c(C(=O)Nc3cc(C)cc(C)n3)c2F)c1,1,0.6311355,1762 -159438,C/C(=N\OC(=O)Nc1ccccc1)c1ccc(C)cc1,0,0.3082302,8546 -159449,Cn1cnc2c(oc3ccccc32)c1=O,0,0.2380245,11911 -159471,Cc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C)c1,0,0.5490443,2783 -159495,COc1cc(/C=N/n2nnnc2N)cc(Cl)c1OC,0,0.27524325,9951 -159505,COc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.17877625,15818 -159515,CC1(C(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl,0,0.26829815,10320 -159517,O=c1cc(C(O)C[N+](=O)[O-])occ1OCc1ccccc1,0,0.41340652,5308 -159523,COc1ccc(CCC(=O)NCCOc2ccccc2Cl)cc1,0,0.21381037,13379 -159526,CC(=O)OC1CC[C@@]2(C)C(=CC(=O)C3C4CCC(OC(C)=O)[C@@]4(C)CCC32)C1,0,0.2888056,9314 -159534,CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1Cl,0,0.43335012,4864 -159567,CC(=O)Nc1ccc(NC(=O)CSCc2ccccc2Cl)cc1,0,0.20994265,13609 -159574,O=C(CC(=O)c1ccccc1)Nc1ccccc1,0,0.2335933,12153 -159601,OC(c1ccc(Cl)cc1)c1nccc2ccccc12,0,0.5993977,2136 -159605,NNC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.45157924,4470 -159625,COc1cc(C)c(S(=O)(=O)NOCc2ccccc2)c(C)c1C,0,0.33884108,7459 -159631,CCCCc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.43646142,4799 -159648,CC(C)(C)c1cc(/C=N/n2cncn2)cc(C(C)(C)C)c1O,0,0.5278109,3103 -159651,Cc1[nH][nH]c(=O)c1N=Nc1ccc(Br)c(Cl)c1,0,0.54652673,2813 -159656,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,0,0.20596598,13860 -159675,CCOc1ccc(C(=O)NC2CCCCCCC2)cc1,0,0.22898798,12470 -159688,c1ccc(-c2cc(-c3ccccc3)ncn2)cc1,0,0.5196064,3235 -159716,CN(/N=C/c1ccccc1)C(=S)c1ccccc1,0,0.42503533,5032 -159728,CSc1ccc(C2NC(=O)c3ccccc3N2)cc1,1,0.709427,1065 -159740,Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.15651627,17458 -159747,Cc1[nH]c(=O)c(Cc2ccccc2)c(O)c1C#N,0,0.51941895,3238 -159763,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,0,0.49734214,3621 -159768,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.19019456,14987 -159795,CC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1,0,0.4944913,3679 -159825,CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21,0,0.5168282,3275 -159839,O=C1c2ccccc2NC(c2ccc(Br)s2)N1O,1,0.40930155,5411 -159842,COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(C)cc(C)n1,0,0.27314633,10065 -159846,O=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1,0,0.68041867,1277 -159870,O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(Br)cc1,0,0.6759171,1330 -159903,Cc1cc(C)nc(Nc2ccc(Cl)cc2C)n1,0,0.2723708,10098 -159910,CCOc1ccccc1C(=O)Nc1cccc2ccccc12,0,0.47326115,4057 -159923,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1[N+](=O)[O-],0,0.24551795,11513 -159924,COC(=O)c1sc(NC(=O)c2ccncc2)nc1C,0,0.22629991,12625 -159937,O=C(c1ccccc1[N+](=O)[O-])N1CCCC(C(=O)N2CCCCCC2)C1,0,0.12777184,19692 -159946,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC,0,0.24157882,11724 -159948,Cc1cc(C)cc(OCCCCn2cncn2)c1,0,0.2309478,12327 -159951,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1,0,0.57988083,2391 -159956,CC12CN(C(=O)c3cccc([N+](=O)[O-])c3)C3(C#N)CC1CCC23C,0,0.25538468,10956 -159958,COc1ccc2[nH]c(C(=O)N3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)c(C)c2c1,0,0.5456575,2834 -159961,CCC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)cc1,0,0.29285085,9151 -159969,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1,0,0.1398147,18784 -159977,Cc1cc(OCC(O)CN2CCc3ccccc3C2)ccc1Cl,0,0.4346266,4835 -159994,COc1cc(CN2CCCC(CO)(Cc3ccccc3F)C2)ccc1O,0,0.5627063,2595 -160023,O=C(CN1CCCCCC1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.26893643,10295 -160045,CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.40951702,5407 -160047,COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14186607,18620 -160056,COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC,0,0.116401896,20452 -160074,O=c1ccnc(SCCc2ccccc2)[nH]1,0,0.22328295,12821 -160077,CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.2464337,11461 -160079,Cc1ccc(Cl)cc1NC(=O)C1CC1c1ccccc1,0,0.36022547,6781 -160108,O=[N+]([O-])c1ccc(OCCCn2cncn2)cc1,0,0.18457766,15398 -160112,COc1cccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1OCc1cccc(C(=O)O)c1,0,0.6512581,1555 -160124,COc1ccc(OCCn2ccnc2C)cc1,0,0.21074939,13560 -160146,CC(=O)c1ccccc1OCCCCN1CCCCC1,0,0.24911006,11311 -160152,COc1ccc(C2(C(=O)NCCc3ccccc3)CCCC2)cc1,0,0.27862114,9792 -160158,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1OCC,0,0.24878328,11332 -160173,Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1,0,0.20982553,13615 -160208,Cc1ccc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.17978732,15758 -160218,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.13958721,18799 -160224,CN(CCCCOc1ccc(F)cc1)Cc1ccccc1,0,0.5006827,3554 -160225,CC1CN(CCOCCOc2ccccc2-c2ccccc2)CC(C)O1,0,0.40577212,5490 -160246,COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1,0,0.5576443,2668 -160250,COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1,0,0.1636783,16888 -160273,CCC(C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(CC)c1ccccc1)c1ccccc1,0,0.25455764,10990 -160285,O=C(O)COc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.7694907,628 -160303,C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O,0,0.18159078,15635 -160310,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.14809087,18109 -160318,CCCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.074899174,22747 -160323,C=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S,0,0.19430014,14676 -160339,COc1cc(C)ccc1OCCCCNCc1ccccc1,0,0.41811943,5193 -160357,c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1,0,0.7053576,1096 -160373,CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Br)cc2)CC1,0,0.11915169,20259 -160382,COc1cccc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c1,0,0.37382334,6365 -160416,O=C(NCc1ccccc1Br)c1ccc2c(c1)OCCO2,0,0.24965067,11275 -160443,O=[N+]([O-])c1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.45565206,4382 -160450,CC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1,0,0.36689666,6564 -160460,O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.18229224,15577 -160473,Clc1ccc(OCCOCCNCc2ccccc2)cc1Cl,0,0.5426778,2879 -160480,COc1ccc(OCCCN2CCc3ccccc3C2)cc1,0,0.44412565,4641 -160502,COc1cc(-c2nc3ccccc3nc2-c2ccc(O)c(OC)c2)ccc1O,0,0.86126417,198 -160536,COc1cc(NC(=O)Cc2cccc3ccccc23)c(C(=O)O)cc1OC,0,0.26832524,10318 -160540,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nc[nH]c2c1,0,0.4724588,4078 -160552,COc1ccccc1/C=C/C(=O)NC1CC2CCC1C2,0,0.25110883,11184 -160590,COc1ccc(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1OC,0,0.1827676,15542 -160592,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(CCO)C1,0,0.25345176,11055 -160596,Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(F)(F)F)C1,0,0.26422012,10508 -160608,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.18777639,15134 -160616,CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1,0,0.18740073,15176 -160622,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)ccc2OC)CC1,0,0.35736108,6879 -160624,COC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.100393206,21507 -160634,COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.30844748,8539 -160637,CCn1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)c2ccccc21,0,0.3542361,6993 -160638,C=Cc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.3490892,7139 -160643,COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.1320535,19362 -160662,CCOc1ccccc1CN1CCN(CC2CC2)CC1CCO,0,0.28785312,9355 -160699,CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)N(C)C)C1,0,0.17476363,16080 -160703,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1,0,0.18016662,15732 -160709,CCCc1ccc2oc(C(=O)N3CCN(CCC(N)=O)CC3)c(C)c2c1,0,0.25895932,10778 -160710,CC#CC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.27571902,9925 -160711,CCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.5425239,2882 -160732,COC(=O)COc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.24892789,11324 -160736,COc1cccc(OC)c1C(=O)Nc1cccc2c1CCCC2,0,0.3760392,6309 -160757,COC(=O)CCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.063711025,23118 -160764,CCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O,0,0.57043576,2506 -160775,COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)c1,0,0.24895275,11320 -160791,COc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1OC,0,0.5145179,3316 -160829,CCN(CCO)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.39058518,5912 -160836,CCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1,0,0.43597594,4811 -160838,CC(=O)NCCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.0858528,22288 -160842,CC(C)=CCN1CCN(Cc2coc3ccc(C)cc3c2=O)CC1CCO,0,0.36329877,6687 -160844,CCCN1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.2564417,10908 -160846,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)n1,1,0.27361706,10026 -160849,CC(C)=CC(=O)N1CCCC(N2CCN(c3ccccc3C)CC2)C1,0,0.2053062,13902 -160869,OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccccc1F,0,0.33725396,7516 -160880,COc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.27606535,9914 -160891,OCCC1CN(C2CCC2)CCN1Cc1ccc(F)c(F)c1,0,0.17292528,16231 -160922,CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F,0,0.23265246,12202 -160931,COc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)c(OC)c1,0,0.14169054,18634 -160940,CCOC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.20121743,14177 -160952,C=CCS(=O)(=O)N1CCCC(Cc2ccccc2C)(C(=O)OCC)C1,0,0.15680529,17434 -160953,CN(C)c1cccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.21425916,13358 -160959,COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1,0,0.31941432,8127 -160967,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(F)cc1,0,0.13811255,18912 -160973,O=C(NCCc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.09565051,21788 -160996,COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1,0,0.09009045,22074 -160999,CSCC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.21213798,13463 -161009,COc1ccc(NC(=O)CN2CCCC2)cc1,0,0.1590912,17236 -161020,Cc1ccc(C)c(OCC(O)CNC2CCCC2)c1,0,0.27888352,9778 -161022,Nc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.22652163,12611 -161023,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccccc2)cc1,0,0.35569575,6929 -161025,CCOC(=O)C1(CCOc2ccccc2)CCN(CC=C(C)C)CC1,0,0.3221829,8010 -161026,CCOc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.13894735,18848 -161050,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1,0,0.17799765,15869 -161054,CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.16763252,16613 -161058,CCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.20677091,13816 -161059,Oc1ccccc1CN1CCCC(N2CCc3ccccc3C2)C1,0,0.39094973,5897 -161070,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(F)(F)F)C2)CC1,0,0.16023956,17148 -161079,Cc1ccccc1CCN1CCCC(CN(C)CC(C)(C)C)C1,0,0.31136438,8436 -161093,CCOc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1,0,0.45672062,4363 -161100,O=C(CNC(=O)C1CCCCC1)NC1CCCCC1,0,0.10392025,21285 -161118,COC(=O)c1cn(C(=O)c2cc(Cl)ccc2Cl)c2ccccc12,0,0.5679844,2537 -161128,COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.13573818,19110 -161129,COc1ccc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)cc1,0,0.45379138,4419 -161145,O=C(Cc1ccccc1)NC(=S)Nc1ccc(OC(F)F)cc1,0,0.33646655,7542 -161154,C#CCN(CC=C)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.293557,9123 -161166,CCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,0,0.35482037,6968 -161167,COc1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1,0,0.81784266,369 -161170,COc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc(OC)c1OC,0,0.45534274,4389 -161178,CC(C)CC(=O)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1,0,0.24994935,11258 -161186,O=C(CC1CCCCC1)NCc1ccc(Cl)cc1,0,0.15940085,17207 -161207,COCCNC(=O)c1cccc(OC2CCN(Cc3cccc(SC)c3)CC2)c1,0,0.19637899,14515 -161218,CCc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O,0,0.28969604,9274 -161220,Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.3664941,6581 -161237,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1,0,0.143459,18486 -161240,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccco2)c1,0,0.37212598,6416 -161241,Cc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.35871145,6830 -161243,COc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(OC)c3)cc(C(=O)O)c2)c1,0,0.17388378,16160 -161245,COCCNC(=O)CCC1CCN(C/C=C/c2ccccc2OC)CC1,0,0.09487372,21819 -161248,CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.38950053,5942 -161258,CCOC(=O)C1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.13232367,19350 -161265,COc1ccc(CC(C)NC2CCCCCC2)cc1,0,0.22294337,12842 -161287,COC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.19588542,14555 -161288,Cc1ccccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1,0,0.36129966,6748 -161293,Cc1ccccc1C(=O)NC(=S)NCc1ccccc1,0,0.25267282,11094 -161296,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.20607015,13851 -161313,Cc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1,0,0.7425927,818 -161327,Cc1ccc(C)c(CN2CCN(c3ncccn3)CC2)c1,0,0.31189945,8416 -161344,Brc1ccc(OCCCCN2CCCCC2)cc1,0,0.39419645,5815 -161371,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O,0,0.39600894,5765 -161398,Cc1cc(C)cc(OCC(O)CN2CC(C)OC(C)C2)c1,0,0.22168387,12911 -161405,Cn1c(NC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.3418392,7348 -161407,Clc1cccc(CN2CCSCC2)c1,0,0.3037813,8725 -161420,CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.33261144,7669 -161421,COc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.5393275,2925 -161427,Brc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.7820602,544 -161430,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NCCc1ccccc1,0,0.19968474,14298 -161441,CC(C)(C)c1ccc(OCCCN2CCCC2)cc1,0,0.40172133,5595 -161452,COc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O,0,0.30687052,8602 -161458,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(F)cc1,0,0.6775543,1314 -161471,COc1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.16112486,17082 -161474,COc1ccc(CN2CCCCCC2)cc1,0,0.28948188,9287 -161476,O=C(NC1CCCCCCC1)c1ccc(Br)o1,0,0.15759727,17366 -161482,O=[N+]([O-])c1cccc(/C=N/N=C\c2ccccc2)c1,0,0.65902424,1483 -161488,NNC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.61753607,1918 -161492,Clc1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,0,0.4181196,5192 -161497,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2F)n1,0,0.72585565,934 -161505,Brc1ccccc1OCCN1CCOCC1,0,0.19324377,14765 -161512,NC(=O)C1CCCN(Cc2ccc3ccccc3c2)C1,0,0.23932461,11836 -161513,CCc1nnc(N/N=C/c2cc(C)c(C)cc2C)n1N,0,0.46992564,4126 -161539,CN1CCC(Nc2ccc(F)c(Cl)c2)CC1,0,0.30367437,8729 -161545,COc1ccccc1CCNC(C)CCc1ccc(O)cc1,0,0.30871263,8527 -161559,Fc1ccc(-n2nnc(-c3ccccc3Br)n2)cc1,0,0.23986647,11804 -161571,Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(O)c1,0,0.39083263,5900 -161608,COc1ccc(NN=Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.4887876,3782 -161616,Cc1cccc(C)c1N1CCN(c2c(C)cccc2C)CC1,0,0.5526662,2733 -161652,Clc1cccc(CN2CCSCC2)c1Cl,0,0.35787296,6861 -161662,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C,0,0.45158783,4469 -161663,Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1,0,0.5764477,2438 -161667,CC1(C)CC(=O)C=C(Nc2ccccc2C#N)C1,0,0.23181352,12268 -161668,N#Cc1ccc(C(=O)Nc2cccc3ccccc23)c(F)c1,0,0.5542585,2713 -161676,Cc1cc(C)cc(OC(=O)c2cccnc2)c1,0,0.2644951,10492 -161690,CC(=O)N(Cc1cccc(Br)c1)c1ccc(N2CCOCC2)c(Cl)c1,0,0.40049958,5638 -161692,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(C)=O,0,0.36184144,6727 -161718,O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.17679,15957 -161721,COc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.37542793,6327 -161723,CCC1CCC(N2CCN(c3ccccc3F)CC2)CC1,0,0.28281543,9582 -161724,Cc1cccc(N2CCN(CC3CCCCC3)CC2)c1C,0,0.42452312,5041 -161727,c1ccc(CCCN2CCOCC2)cc1,0,0.20023079,14260 -161728,CCc1nnc(N/N=C/c2c(F)cccc2Cl)n1N,0,0.5460829,2823 -161732,COc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.3090604,8509 -161736,CCOC(=O)C1CCCN(C/C=C/c2ccccc2)C1,0,0.060631137,23191 -161760,O=C(Nc1cccc(Cl)c1)OCCOc1ccccc1,0,0.35618752,6917 -161772,CCOC(=O)C1CCCN(CCc2ccccc2)C1,0,0.14457284,18385 -161778,O=C(NCc1ccccc1Cl)c1ccncc1,0,0.11376215,20636 -161781,COCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.14832781,18093 -161785,O=C(Nc1ccccc1)OCCOc1cccc(Br)c1,0,0.3401223,7407 -161788,CC(CCN1CCOCC1)c1ccccc1,0,0.15004128,17974 -161811,CCOC(=O)C1CCCCN1Cc1ccc(-c2ccccc2)cc1,0,0.38206756,6132 -161814,Cc1cccc(OCCCN2CCOCC2)c1,0,0.20498508,13916 -161830,Cc1ccc(-c2csc(NC(=O)CN3CCOCC3)n2)cc1C,0,0.3036977,8728 -161836,COc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.32425484,7936 -161847,COc1ccc(CCC(C)NCc2cccc(Br)c2)cc1,0,0.4208266,5132 -161876,COc1cc(CN2CCN(c3ncccn3)CC2)cc(OC)c1,0,0.320482,8084 -161883,CC(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.29888266,8916 -161910,COC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.2095531,13637 -161931,COc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1,0,0.1344312,19195 -161968,O=S(=O)(Cc1ccccc1Cl)NCCc1ccc(F)cc1,0,0.3530314,7037 -161981,COc1ccccc1OCCn1nnc2ccccc21,0,0.20367889,14009 -161987,COc1ccccc1NC(=O)CSc1nncn1-c1ccccc1,0,0.24797745,11368 -161988,Cc1cccc(CC(=O)NCCN2CCCCC2)c1,0,0.120714195,20150 -161994,Cc1ccc(-c2cc(-c3ccccc3)nc(N(C)N)n2)cc1,0,0.70117164,1136 -161997,Cc1c(OC(C(=O)O)c2ccccc2)ccc2c1oc(=O)c1ccccc12,0,0.5751871,2449 -161999,COc1ccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.16398409,16860 -162012,O=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1,0,0.21339281,13401 -162018,Cc1ccc(CN2CCSCC2)cc1,0,0.27188325,10124 -162020,COc1cc(OC)c(CN2CCc3c([nH]c4ccccc34)C2)cc1Br,0,0.8181567,367 -162030,COC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br,0,0.34086743,7382 -162034,COc1cc(CN2CCCCCC2)c([N+](=O)[O-])cc1OC,0,0.27162606,10142 -162059,CCOc1cc(C(=O)N2CCCN(C)CC2)cc(OCC)c1OCC,0,0.20921785,13663 -162062,Cn1c(/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.6118746,1990 -162080,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1,0,0.3509101,7090 -162085,COc1cc(CN2CCCCCC2)cc(OC)c1O,0,0.33520338,7590 -162089,CCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.27866715,9790 -162102,CC(NC(=O)c1cccs1)C1CCCO1,0,0.08532833,22308 -162119,CC(=O)c1sc2nc(-c3ccccc3)cc(C)c2c1N,0,0.84086406,268 -162127,COc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1,0,0.1622972,16988 -162164,O=C(CN1CCN(Cc2ccccc2)CC1)NCCc1ccccc1,0,0.22320794,12825 -162166,Cc1ccccc1CC(=O)N1CCOCC1,0,0.08233933,22467 -162179,Oc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.25160348,11160 -162180,O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3Cl)CC2)o1,0,0.5331951,3014 -162192,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Cl)cn1,0,0.14121537,18675 -162201,COc1cc2c(cc1NC(=O)CCC(=O)O)oc1ccccc12,0,0.29799524,8956 -162212,COc1ccccc1CC(=O)N1CCCc2cc(C)ccc21,0,0.28879747,9315 -162255,COc1cccc(CN2CCN(C(=O)Cc3ccccc3OC)CC2)c1,0,0.21124879,13517 -162256,O=C(CC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,0,0.15934902,17210 -162325,Cc1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.60872537,2034 -162350,COc1ccc(F)cc1S(=O)(=O)Nc1ccncc1,0,0.20210914,14108 -162359,Cc1cc(O)cc(=O)n1CCc1ccccc1,0,0.2751168,9957 -162374,O=C(CCCCC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,0,0.18075453,15690 -162386,NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(N)=O)n1,0,0.5575105,2672 -162389,Cc1c(C=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(O)[nH]c(=O)c1C#N,0,0.3169339,8221 -162393,Cc1ccc(C(=O)Nc2nccc(C)n2)cc1,0,0.19040585,14968 -162406,Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1C,0,0.64390403,1635 -162427,O=C(NC(=O)C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15921885,17222 -162428,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1,0,0.26897117,10292 -162432,Cc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.647151,1599 -162437,CCOn1c(=O)c(-c2cccc(Br)c2)[n+]([O-])c2ccccc21,0,0.59604174,2184 -162442,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)C2,0,0.17196208,16303 -162472,O=C(CSCc1c(F)cccc1F)Nc1ccccc1,0,0.14928402,18020 -162474,CN1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1,0,0.12032708,20178 -162475,O=C1NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21,0,0.49187124,3723 -162482,Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl,0,0.58020073,2383 -162483,CCOc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.18383323,15458 -162497,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.1979425,14416 -162514,COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1,0,0.4508261,4486 -162519,COCC1CCN(C(=O)c2oc3c(F)cccc3c2C)C1,0,0.1691242,16503 -162524,CCOC(=O)c1sc(NC(=O)CN2CC(C)OC(C)C2)nc1C,0,0.23347543,12158 -162530,CCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.69364923,1193 -162532,COc1ccccc1/C=N\NC(=O)c1c(C)nc2ccc(Cl)cn12,0,0.5456836,2833 -162538,Cc1cccc(Cl)c1OCCCN1CCOCC1,0,0.27124992,10162 -162539,CC(NC=O)c1nc2ccccc2n1CCc1ccccc1,0,0.41477892,5279 -162547,COc1ccc(OC)c(C(=O)N/N=C/c2ccccn2)c1,0,0.41851094,5179 -162550,COC(=O)CN(C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.09058106,22048 -162553,CCC(C)Sc1nnc(NC(=O)c2ccco2)s1,0,0.17303683,16221 -162560,CCN(Cc1ccc(OC)c(COC)c1)CC1CCCN(CCc2cccc(OC)c2)C1,0,0.5765662,2437 -162572,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,0,0.18885158,15070 -162579,Cn1c(=O)n(C)c2cc(NC(=O)Cc3ccccc3[N+](=O)[O-])ccc21,0,0.23113586,12317 -162592,COn1c(=O)c(-c2cccc(Br)c2)[n+]([O-])c2ccccc21,0,0.6226445,1864 -162615,COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)nc1,0,0.6309747,1766 -162629,O=CNCCc1nc2ccccc2n1CCc1ccccc1,0,0.46661615,4176 -162635,CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN(C)C)o2)cc1,1,0.8953298,97 -162646,c1ccc(-c2nnnn2-c2ccccc2)cc1,0,0.35228053,7054 -162647,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NC(=O)C2,0,0.4003326,5648 -162648,C=CCOc1ccccc1CN1CCN(CCc2ccccc2)C(CCO)C1,0,0.32358512,7957 -162651,CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O,0,0.32190412,8023 -162655,Fc1ccc(-n2nnc(-c3ccccc3Cl)n2)cc1,0,0.2367084,11979 -162656,CCC(C)Sc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.30506063,8666 -162687,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.27201784,10114 -162689,CN(C)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1,0,0.5099714,3386 -162707,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)N1CCCCC1,0,0.10127896,21451 -162721,CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2,0,0.22423504,12762 -162723,O=Cc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.75853586,703 -162726,C=CCN(CC=C)C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.16505733,16788 -162728,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(F)cc1,0,0.094162814,21854 -162730,O=C(NCCN1CCCCC1)Nc1cccc(Cl)c1Cl,0,0.24419478,11573 -162748,CC(NC(=O)CN1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.18839188,15104 -162750,O=C(NCCN1CCCCC1)Nc1ccccc1F,0,0.11180461,20757 -162755,CC(NC(=O)CN1CCN(Cc2cccc(F)c2)CC1)c1ccccc1,0,0.22320405,12826 -162762,NC(=O)COc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.20687759,13801 -162779,CCC(=O)c1ccccc1OCCCN1CCC(Cc2ccccc2)CC1,0,0.39074856,5903 -162780,O=[N+]([O-])c1cccc(OCCCN2CCC(Cc3ccccc3)CC2)c1,0,0.31979415,8113 -162796,COc1ccc(CCc2nnc(NS(C)(=O)=O)s2)cc1,0,0.17834513,15847 -162797,CCCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.29182014,9185 -162843,CN(CCCC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1,0,0.17147192,16348 -162860,COc1ccc(CC(C)Nc2cccc(SC)c2)cc1,0,0.32592583,7875 -162862,Cc1cc(OCCn2ccnc2)cc(C)c1Cl,0,0.36535776,6608 -162866,CC(=O)c1cccc(OCCCOc2cccc3cccnc23)c1,0,0.5935835,2217 -162875,CN(c1ccccc1N(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.4210769,5123 -162885,CCN1CCN(c2nc(NCCO)c3ccccc3n2)CC1,0,0.39934212,5679 -162897,COc1ccccc1CCN1CCCC(CN(C)Cc2ccc(OCCO)cc2)C1,1,0.36379367,6674 -162898,Cc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.449576,4518 -162932,CCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1,0,0.28284377,9578 -162934,COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.24397543,11580 -162943,Cc1ccc2ccc3cccnc3c2n1,0,0.5485737,2787 -162953,CCOCCOc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.4773583,3989 -162954,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(O)c2)CC1,0,0.3981673,5708 -162982,O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccccc1O,0,0.6378207,1696 -162987,CCc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,0,0.67474675,1343 -163005,O=C(CN1CCN(c2ccccc2F)CC1)NCc1ccc(Cl)cc1,0,0.3360499,7554 -163023,CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(OC(C)=O)c1,0,0.48830983,3796 -163030,CCC(C)CNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.15768668,17359 -163032,COCCN(Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1)C(C)C,0,0.6048973,2076 -163044,CCc1ccc(CN2CCCC(CNC(=O)c3cccc(OC)c3OC)C2)cc1,0,0.34850317,7152 -163045,CCOc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.22294934,12840 -163050,Cc1cc(S(=O)(=O)N2CCCC(N3CCOCC3)C2)c(C)cc1Cl,0,0.30772722,8568 -163053,Cc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.18563946,15316 -163064,COCCN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)C(C)C,0,0.54838586,2789 -163065,COc1cc(CN(C)CC2CCCN(CCc3cccc(C(F)(F)F)c3)C2)ccc1O,0,0.56568,2558 -163067,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1,0,0.14731884,18155 -163073,COc1ccccc1N1CCN(c2nc(C)cc(=O)[nH]2)CC1,0,0.24610583,11475 -163076,CC(C)=CC1C(C(=O)NCCOc2ccccc2)C1(C)C,0,0.2652528,10459 -163078,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.13621582,19068 -163097,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1cccc(Cl)c1,0,0.16352957,16893 -163100,COc1cccc(OC)c1OCCCN1CCC(Cc2ccccc2)CC1,0,0.3460676,7225 -163104,CCOc1cc2ccccc2cc1C(=O)Nc1ccccn1,0,0.5081376,3421 -163116,Cc1ccc(CN2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.34514645,7252 -163130,COc1cccc2cc(C(=O)N3CCCCCCC3)c(=O)oc12,0,0.20703742,13788 -163131,Cc1cccc(CC(=O)N2CCOCC2)c1,0,0.09153853,22000 -163135,CC1CN(CC(=O)NC(C)c2ccccc2)CC(C)O1,0,0.14843476,18081 -163141,COc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1,0,0.21767686,13149 -163152,COc1ccc(-c2csc(NC(C)c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1,0,0.78149194,548 -163168,COc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCCO)n2)cc1,0,0.72860956,916 -163170,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO,0,0.8339427,293 -163174,OCOCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.8504139,237 -163177,O=C(O)c1ccc(/C=N\Nc2ccccn2)cc1,0,0.30545315,8652 -163188,Cc1csc(N2CCCC2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1,0,0.4515349,4472 -163236,Cc1nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)c1C,0,0.42263618,5077 -163242,Cc1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1C,0,0.51003426,3384 -163245,COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1,0,0.33941194,7432 -163258,COc1ccccc1-c1coc2c(CN3C(C)CCCC3C)c(O)ccc2c1=O,0,0.627043,1809 -163270,COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1,0,0.5138091,3331 -163294,CC(=Nc1ccccc1N)c1c(O)n(C)c(=O)n(C)c1=O,0,0.3597967,6794 -163342,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CN(C(C)=O)C2=S)cc1,0,0.1225861,20014 -163367,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C,0,0.31441268,8326 -163391,O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccco1,0,0.24199663,11693 -163394,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1,0,0.60999167,2019 -163400,Cc1cccc(NC(=S)NCc2ccccc2)c1C,0,0.3532121,7032 -163416,COc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1,0,0.45348513,4423 -163423,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1,0,0.5437702,2860 -163442,C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O,0,0.6743924,1346 -163443,Cc1cccc(NC(=S)NC2CCCC2)c1C,0,0.23039834,12368 -163462,CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1,0,0.40439397,5520 -163473,Cc1ccc(SCC(=O)NCCc2ccc(F)cc2)cc1,0,0.14256547,18559 -163488,Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1Br,0,0.78083295,552 -163539,CC(C)(C)c1ccc(C(=O)NN=C2CCCC2)cc1,0,0.33063576,7730 -163547,O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1,0,0.68156874,1274 -163548,Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.18053971,15707 -163551,COc1ccc(CCNC(=O)CCC(=O)NC2CCCC(C)C2C)cc1OC,0,0.06386923,23112 -163558,CCN(CC)CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,0,0.3533329,7029 -163566,COc1ccccc1CNC(=S)Nc1ccc(F)cc1,0,0.4022043,5584 -163586,Cc1ccc(NC(=S)NCc2ccc(F)cc2)c(C)c1,0,0.50267303,3518 -163588,CCC(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.14107573,18682 -163609,COc1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,0,0.6884873,1221 -163617,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1,0,0.33159998,7697 -163618,O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1,0,0.26251003,10593 -163625,COc1ccc(NC(=S)NCc2ccccc2)c(OC)c1,0,0.2823557,9604 -163647,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,0,0.3615986,6735 -163658,COc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.3007818,8833 -163673,COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)c1,0,0.6739363,1354 -163694,CCOc1cc(/C=C2\SC(N)=NC2=O)ccc1O,0,0.6443258,1629 -163706,Cc1ccc2[nH]c3c(c2c1)CCCC3NCCO,0,0.49701387,3629 -163724,COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O,0,0.46196926,4266 -163726,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.17485105,16075 -163735,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.22694847,12577 -163753,CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,0,0.6853769,1245 -163754,O=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1,0,0.5268811,3114 -163766,CCCn1c(=O)c(C(=O)NCCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,1,0.27781996,9838 -163767,CCCCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.45436135,4412 -163776,CC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.6114335,1995 -163790,CCOc1cc(C(=O)Nc2cccnc2)cc(OCC)c1OCC,0,0.36274812,6703 -163799,O=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)cc1,0,0.16617358,16720 -163809,O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl,0,0.18550405,15327 -163812,COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.32651186,7856 -163819,CCc1ccccc1NS(=O)(=O)Cc1ccccc1,0,0.29684234,8992 -163827,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.41994348,5150 -163832,COc1cc(/C=C(\C#N)C(=O)N2CCCCC2)ccc1O,0,0.5676502,2540 -163838,CN(C)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.17981018,15756 -163844,O=C(Nc1cccc(C(=O)Nc2ccc(F)cc2F)c1)c1ccccc1,0,0.43441328,4842 -163850,COc1ccc(/C=C/C(=O)N2CC(C)OC(C)C2)cc1OC,0,0.34392047,7297 -163853,COCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.4109407,5363 -163870,O=C(O)/C=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,1,0.720195,997 -163891,O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.31547636,8281 -163893,O=C(Nc1cccc(O)c1)c1cccc(C(=O)Nc2cccc(O)c2)c1,0,0.55461854,2710 -163897,O=C(Nc1ccc(F)cc1)c1cccc2ccccc12,0,0.51803917,3261 -163922,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(F)cc1,0,0.39103144,5894 -163925,COc1ccc(/C=N/NC(=O)CN2CCCC2)cc1,0,0.19318315,14776 -163929,CCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.44819435,4559 -163962,O=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1,0,0.25909922,10767 -163967,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1,0,0.28942338,9289 -163979,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1,0,0.8093987,409 -163987,CCC(CC)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.19073166,14948 -164000,COc1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc(OC)c1OC,0,0.57035726,2508 -164035,Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1,0,0.15803301,17318 -164063,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1,0,0.46649882,4179 -164066,CC1CN(C(=S)Nc2ccccc2)CC(C)O1,0,0.16090685,17094 -164072,CCC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.28868395,9317 -164110,CCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.17502856,16067 -164137,CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.22119948,12943 -164141,CC(C)C(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C(=O)O)C(C)C)ccc1-2)C(=O)O,0,0.3168418,8227 -164162,CCN(Cc1ccncc1)Cc1ccc(OC)cc1OC,0,0.3978094,5722 -164172,CCCCN(C)C(=O)C1CCN(Cc2cccnc2)CC1,0,0.14636068,18238 -164179,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.24333833,11622 -164188,Oc1c(Br)cc(Br)cc1CNn1cnnc1,0,0.34989524,7120 -164194,Cc1cc(C)n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.18442357,15416 -164200,CC(=O)c1c(Cl)nc2ccc(Br)cc2c1-c1ccccc1,0,0.84195906,265 -164262,NC(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12,0,0.6386093,1689 -164263,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.65206313,1548 -164269,O=C(O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1,0,0.22751403,12538 -164271,CN(C)CCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.38795638,5982 -164293,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.30273765,8760 -164310,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl,0,0.3561635,6919 -164315,CCOc1cc(CNCc2cc(OC)cc(OC)c2)ccc1OC,0,0.4727589,4069 -164319,CCCOc1ccc(C(=O)CCCC(=O)c2ccc(OCCC)cc2)cc1,0,0.33785272,7499 -164359,C=CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.07011865,22925 -164363,CCc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.20682327,13810 -164372,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2c(cc1Cl)OCO2,0,0.50731784,3436 -164402,COc1ccc(NC(=O)CCCc2ccc(OC)c(C)c2)cc1,0,0.2964824,9014 -164408,Cc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.15086608,17915 -164410,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)c(OC)c1,0,0.25292984,11076 -164421,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1F,0,0.2541635,11017 -164422,Cn1c(COc2ccccc2Br)nc2ccccc21,0,0.46977296,4128 -164423,O=C(Nc1ccccc1)c1cccc2c(Br)cccc12,0,0.5614762,2608 -164433,Cc1cccc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.25008816,11250 -164444,COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1,0,0.5328401,3021 -164446,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1,0,0.3436006,7305 -164466,O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1,0,0.49169818,3729 -164469,Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ccccc21,0,0.41886938,5176 -164472,COc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.5124369,3352 -164479,COc1ccc(NC(=O)COc2ccccc2)cc1Cl,0,0.30070195,8836 -164501,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.37217966,6413 -164504,c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2,0,0.4036899,5542 -164509,O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12,0,0.14854611,18072 -164511,O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])o1,1,0.9336448,41 -164520,O=C(Nc1cccc(F)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.58744156,2287 -164529,CC1(c2ccccc2)CC(C)(C)N(C(N)=O)c2ccccc21,0,0.2587242,10791 -164558,CC(c1ccccc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.32277253,7987 -164581,NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.24910276,11312 -164583,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.39232463,5863 -164585,O=C(Nc1ccc([N+](=O)[O-])cn1)c1cccnc1,0,0.16082141,17102 -164595,CCOc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.2547453,10975 -164620,CC(CCc1ccccc1)NC(=O)CCC(=O)N1CCC(C(N)=O)CC1,0,0.050301958,23393 -164634,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.5602358,2629 -164635,Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1,0,0.52381784,3164 -164638,N#C/C(=C/c1ccccc1OCc1ccc(F)cc1)c1ccc(C(=O)O)cc1,0,0.8072705,422 -164649,COc1ccc(OCC#CCN2CCNCC2)cc1,0,0.25332382,11060 -164657,CC(CN1CCCCC1)OC(=O)/C=C/c1ccccc1,0,0.29895806,8913 -164667,C=CCc1cc(C)ccc1OCCOCCN1CCN(C)CC1,0,0.1187266,20298 -164677,Cn1c(C(=O)N/N=C/c2ccccc2)cc2ccccc21,0,0.5896009,2264 -164706,COc1cc(CNCc2cccc3ccccc23)cc(OC)c1,0,0.68228054,1266 -164714,COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1Cl,0,0.560221,2630 -164724,Clc1ccc(OCCCNCc2ccccc2)c2ccccc12,0,0.80316126,441 -164730,COc1ccc(NC(=O)CC(C)CC(=O)NCc2ccc(F)cc2)c(OC)c1,0,0.09469869,21831 -164741,COc1cc(OC)cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1,0,0.70984226,1061 -164758,c1ccc(CCNCCOc2ccccc2)cc1,0,0.33250552,7672 -164783,COc1ccc(CNC(=O)CC(C)c2ccccc2)cc1,0,0.2017388,14141 -164803,O=C(CCC(=O)NC1CCCCC1)NCc1ccc(F)cc1,0,0.093091354,21915 -164805,CSc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.6281424,1795 -164817,CC1CCCC(C)N1/N=C/c1cccc([N+](=O)[O-])c1,0,0.24654022,11447 -164844,CC(=Nc1ccccc1N)c1c(O)n(C)c(=O)[nH]c1=O,0,0.22717305,12564 -164862,Fc1ccccc1CNCCc1ccc2c(c1)OCO2,0,0.2778312,9837 -164870,Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.5370979,2955 -164885,CCN1CCN(CC#CCOc2ccccc2OC)CC1,0,0.20958145,13633 -164886,Cc1ccc(OCCOCCN2CCN(C)CC2)c(C(C)(C)C)c1,0,0.31750897,8190 -164890,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1,0,0.61605513,1936 -164926,O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1,0,0.18449196,15409 -164945,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(F)c(Cl)c1,0,0.25464725,10979 -164954,COc1ccc(OCCOCCN2CCN(C)CC2)cc1,0,0.24114358,11747 -164978,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-],0,0.42067453,5135 -164985,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.24108993,11750 -164999,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.4202119,5145 -165027,CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.21326244,13409 -165044,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.32034117,8090 -165100,O=C(Nc1nnc(Cc2ccc(F)cc2)s1)Nc1ccccc1F,0,0.4658642,4192 -165122,O=C1C(=O)N(c2ccccn2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(Br)cc1,0,0.22491409,12710 -165140,Cc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(C)(=O)=O)cc1,0,0.18406501,15438 -165146,NC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1,0,0.23143439,12299 -165154,COc1ccc2[nH]c(=O)c(CN(C(=O)C(C)C)c3ccccc3OC)cc2c1,0,0.15485391,17593 -165155,CN(C)c1ccc(/C=N/NC(=O)CN2CCCCC2)cc1Br,0,0.25655997,10905 -165157,O=C(NNC(=O)c1ccc(F)cc1)c1ccncc1,0,0.1347553,19178 -165169,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.2939591,9107 -165190,COCCNC(=O)Cn1nc(-c2ccccc2C)ccc1=O,0,0.07410855,22778 -165199,COCCCNc1nc(CC(C)C)nc2c1nnn2Cc1ccccc1,0,0.3881731,5975 -165206,COc1ccc(CNc2nccs2)cc1,0,0.23386332,12128 -165226,COc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC,0,0.4530985,4435 -165279,CCN(CC)CCSc1nc2ccccc2n1Cc1ccccc1,0,0.29594788,9034 -165300,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1,0,0.49839127,3602 -165315,O=C(CN1CCCCC1)N/N=C/c1ccc(Cl)cc1,0,0.27947778,9752 -165319,Cc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1,0,0.19303757,14788 -165328,Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.4596,4315 -165336,Cc1cccc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)c1,0,0.15217926,17807 -165339,CC(=O)Oc1ccc2nc(/C=C/c3ccc(C=O)cc3)oc(=O)c2c1,0,0.72475487,946 -165343,O=C(Nc1cc(Cl)ccc1Cl)c1ccco1,0,0.3913326,5886 -165347,COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1,0,0.14574024,18280 -165382,Cc1ccc(OCC(O)CN2CCOCC2)cc1,0,0.17167515,16328 -165384,CC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.22819279,12502 -165392,COc1ccccc1/C=N/NC(=O)c1ccc(C)nc1,0,0.41697723,5220 -165407,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1,0,0.38535133,6049 -165436,CC1(C)C(C=C(Cl)Cl)C1C(=O)N/N=C/c1ccccc1F,0,0.64393985,1633 -165450,CN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.21490678,13327 -165459,CCOc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1ccccc1,0,0.835226,288 -165468,COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1OC,0,0.47929186,3953 -165469,CC1CCCC(C)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.5193133,3239 -165486,COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3C)cc2c1,0,0.6606694,1468 -165510,COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.07303424,22816 -165513,Cc1ccc(C)c(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.10539783,21176 -165531,COc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1,0,0.6424433,1648 -165534,S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1,0,0.6051129,2075 -165535,Cc1nn(Cc2ccccc2)c2ncccc12,0,0.2693139,10271 -165544,COc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.4089075,5421 -165549,CCc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.1924899,14818 -165579,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1,0,0.2087439,13693 -165634,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(Br)cc2)cc1,0,0.25555474,10947 -165674,Cc1cccc(OCC(=O)NCc2ccc(F)cc2)c1,0,0.2671476,10376 -165677,O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1,0,0.2835378,9547 -165682,COc1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c(OC)c1,0,0.2205043,12989 -165683,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])cc1,0,0.28262916,9588 -165701,CCOc1ccc(OCC)c(S(=O)(=O)n2cnc(C)c2)c1,0,0.25770384,10840 -165719,CC(C)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.45458826,4408 -165735,COCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.18664627,15230 -165736,O=C(c1cccnc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.14686409,18194 -165742,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.28008133,9723 -165755,CC(=O)c1cccc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.60476613,2080 -165757,Nc1ccc2nc(COc3ccccc3)[nH]c2c1,0,0.51898086,3242 -165768,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1,0,0.37724146,6271 -165790,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1,0,0.54979265,2774 -165809,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1,0,0.31523356,8295 -165824,COc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.12843767,19629 -165825,COC(=O)COc1cc(OCC(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.21363614,13392 -165826,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc2ccccc12,0,0.35054982,7101 -165833,CCOc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.3089283,8514 -165859,O=C(c1ccc2ccccc2c1)N1CCCC1,0,0.25748995,10852 -165860,O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO,0,0.4874812,3810 -165867,Cc1c(NCc2ccncc2)cccc1C(=O)O,0,0.10661071,21096 -165873,O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1,0,0.21248683,13441 -165880,Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.322356,8004 -165884,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.28044507,9703 -165893,Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1,0,0.4546615,4407 -165895,COc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.4212617,5117 -165911,Cn1c(CNC(=O)c2ccc(F)cc2)cc2ccccc21,0,0.2000646,14275 -165920,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1,0,0.20739101,13764 -165927,Cc1cccc(CC2CC(=O)N(c3ccc(C)cc3Br)C2=O)c1,0,0.32416654,7938 -165941,Cc1cc(C)cc(C(=O)Nc2ccncc2)c1,0,0.19890171,14347 -165981,Nc1ccc(C2(c3ccc(N)cc3)OC(=O)c3ccccc32)cc1,0,0.74219596,820 -166003,CCCn1nnnc1NCc1ccccc1Cl,0,0.24951339,11286 -166006,CCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1,0,0.30278862,8757 -166038,CCc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,0,0.48118296,3916 -166044,COc1ccccc1C(=O)NNC(=O)c1ccc2ccccc2c1,0,0.26353374,10547 -166048,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.17323665,16204 -166058,CCOC(=O)c1cnc2ccc(Br)cc2c1NCCCN1CCOCC1,0,0.4945702,3676 -166059,O=C1c2ccccc2C(=O)N1c1cccc2ccccc12,0,0.5836945,2339 -166060,O=c1oc2cc(OCCO)ccc2c2c1CCCC2,0,0.48903665,3778 -166066,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.19301835,14789 -166085,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CC(=O)O)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.22136992,12931 -166088,O=C(NN=C1CCCC1)c1ccc(Br)cc1,0,0.2326555,12201 -166091,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.42673013,5006 -166100,COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.48654354,3830 -166106,COc1ccc(OC)c(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.17709513,15929 -166107,Cc1ccc(NC(=O)CCSc2nnc(C)o2)cc1,0,0.12275638,20002 -166112,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1,0,0.17272423,16249 -166117,COc1ccc(CCNC(=O)c2c(Cl)ccc(Cl)c2OC)cc1OC,0,0.4886063,3786 -166122,COCCNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.066572875,23039 -166124,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1Cl,0,0.17389093,16159 -166139,COCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1,0,0.25865325,10796 -166152,COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1OC,0,0.32092422,8064 -166158,O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.37097612,6447 -166161,COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.27563,9932 -166165,CCOc1cc(S(=O)(=O)Nc2ccncc2)ccc1F,0,0.20117658,14186 -166169,O=C(O)c1cccc(OCCN2CCCC2=O)c1,0,0.08098798,22523 -166192,CCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,0,0.2643872,10500 -166213,O=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.19054134,14955 -166217,CCCc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.45535526,4388 -166227,CC(C)OC(=O)Cn1c(-c2ccccc2)c(-c2ccccc2)nnc1=O,0,0.21596506,13278 -166237,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2,0,0.2729445,10075 -166242,CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.34119537,7368 -166249,O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc21,0,0.50265074,3521 -166252,CCC(C)NC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)NC(C)C,0,0.27954847,9746 -166256,CCCOc1ccc(C(=O)Nc2cccnc2)cc1,0,0.21844374,13099 -166263,Cc1ccc(O)c(Nc2ncnc3ccccc23)c1,0,0.68297094,1263 -166264,CCn1cnc2cc(NC(=O)c3ccc(C)cc3)ccc21,0,0.3583574,6844 -166279,Cc1ccccc1Cn1c(NC2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2244615,12749 -166293,Cc1cccc(C)c1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.4059442,5484 -166297,CCN(CC)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.18609042,15279 -166302,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1,1,0.1711752,16365 -166310,COc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.18457401,15399 -166343,CCOC(=O)Cc1csc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.22236452,12874 -166358,Cc1nnc(N/N=C/c2ccccc2C(F)(F)F)n1N,0,0.43723732,4779 -166387,Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1,0,0.37788355,6250 -166396,CC1(C)CC(NC(=O)c2cccc(Cl)c2)CC(C)(C)N1,0,0.129851,19533 -166407,COc1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1,0,0.42113227,5122 -166436,COc1cc2c(cc1C1C(C#N)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2,0,0.45647648,4369 -166445,COc1ccc(CCNC(=O)Nc2cc(F)c(F)cc2Cl)cc1OC,0,0.17971654,15767 -166447,COc1ccc(OC)c(/C=N/NC(=O)c2ccncc2)c1,0,0.36891338,6501 -166451,CCOc1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.6233362,1854 -166452,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,0,0.10316144,21328 -166480,C=CCNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.08035631,22560 -166500,O=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.35926446,6810 -166510,COc1ccc(CCNC(=O)/C=C/c2ccco2)cc1,0,0.1478654,18126 -166512,COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)O)c1C#N,0,0.7644377,665 -166513,CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.14920892,18023 -166559,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1,0,0.4429824,4662 -166567,CC1(C)CC(NC(=O)Cc2ccc(Cl)cc2)CC(C)(C)N1,0,0.14196585,18616 -166572,CCCCC(=O)Nc1cnc(NC(=O)c2cccs2)cc1C,0,0.15926698,17217 -166579,COc1ccc(Cl)cc1C(=O)Nc1ccncc1,0,0.2496743,11274 -166607,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1F,0,0.52931184,3081 -166619,Cc1cc(NC(=O)NCc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1,0,0.34164312,7356 -166626,O=C(O)c1cccc(CSc2nnc(-c3cccnc3)o2)c1,0,0.08845638,22160 -166635,CCCc1cc(Nc2ccccc2C)n2ncnc2n1,0,0.2523027,11123 -166639,COc1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)cc1OC,0,0.55236286,2737 -166666,CC(CN1CCCCC1)OC(=O)c1ccccc1F,0,0.21393865,13375 -166677,COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.3642501,6662 -166688,COc1ccc(-n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.33145338,7705 -166697,COc1cc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc(OC)c1O,0,0.716385,1019 -166701,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.15394783,17668 -166718,O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1,0,0.23155342,12287 -166738,CC(C)OCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.17242119,16274 -166784,O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.30202153,8785 -166793,CSc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1,0,0.64886516,1580 -166818,Cc1ccccc1C1NC(=O)c2ccccc2O1,0,0.44201338,4677 -166827,COc1ccc(OC)c(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.082071796,22482 -166839,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.13843574,18883 -166842,O=Cc1c(NCc2cccc(F)c2)c2ccccc2[nH]c1=O,0,0.64988554,1570 -166858,O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.37498003,6340 -166877,CCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,0,0.41431874,5287 -166886,CC1CCCN(C(=O)Cc2cccc3ccccc23)C1,0,0.059520587,23226 -166898,CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C,0,0.34050593,7394 -166904,O=C(O)c1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.15516794,17565 -166915,O=C(CN1CCCCC1)N1CCc2ccccc21,0,0.19592504,14551 -166920,Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1,0,0.6764419,1325 -166934,CCCOc1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.59279585,2227 -166938,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc2C1,0,0.30064946,8839 -166953,O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2ccccc2s1,0,0.34790593,7169 -166969,CC1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,0,0.5156641,3292 -166970,O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1,0,0.4809129,3928 -166982,CCOc1cc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)ccc1OC,0,0.5015365,3541 -166994,COc1cc(Cn2nnc3ccccc32)cc(Br)c1O,0,0.4881516,3798 -166995,Oc1ccc(Br)cc1Cn1nnc2ccccc21,0,0.3838782,6088 -167006,Cc1cccnc1NC(=O)Nc1cccc(Cl)c1,0,0.3141437,8334 -167013,COc1cc(CNc2nc3ccccc3s2)cc(OC)c1OC,0,0.7809941,550 -167020,Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1,0,0.6528143,1544 -167071,O=C1CCC(C(=O)NCc2ccccc2)N1,0,0.06268795,23138 -167094,COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1)CC2,0,0.3254232,7895 -167116,CC(=O)Oc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1,0,0.7166967,1018 -167136,COc1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.20944577,13646 -167141,CCOc1ccc(CNCCCSc2ncccn2)cc1,0,0.18304527,15520 -167155,Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12,0,0.8154879,380 -167157,C=CCNc1nc(Cl)nc(Nc2ccccc2)n1,0,0.3180375,8173 -167162,CC1Cc2cc(-c3csc(N)n3)ccc2O1,0,0.5067986,3446 -167195,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.56702393,2546 -167214,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.6546804,1529 -167217,C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.5287176,3088 -167222,O=C(NCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.32817507,7805 -167240,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.6604552,1471 -167252,CC(C)(C)[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCCCCO)C1,0,0.3475091,7184 -167253,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.52256083,3187 -167262,COC(C[C@H]1O[C@H]1C(=O)[C@H](C)OCc1ccccc1)OC,0,0.12871262,19605 -167270,Cn1nc(C(=O)Nc2ccc(Br)cc2)cc1C(=O)Nc1ccc(Br)cc1,0,0.3673302,6551 -167274,O=C1CSC(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1,0,0.3263919,7859 -167281,CCCCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.6353053,1717 -167297,CC1=C(C(=O)OCCCCCl)C(c2cc3c(cc2Br)OCO3)NC(=O)N1,0,0.4875079,3809 -167309,Cc1cc(C)n(C(=O)c2ccccc2Cl)n1,0,0.17655371,15971 -167317,CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.2919749,9179 -167325,NN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.40642756,5476 -167330,CCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.50589585,3456 -167348,O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12,0,0.12719446,19735 -167364,Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.31672508,8233 -167370,O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccccc1,0,0.4392209,4736 -167385,COc1cccc(C(=O)NCc2ccco2)c1OC,0,0.19402876,14707 -167389,Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.1548638,17592 -167394,Cc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.21704137,13189 -167396,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.21094026,13549 -167404,O=C(c1cccc(F)c1)N1CCCc2ccccc21,0,0.3447569,7269 -167408,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.31680417,8229 -167418,Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)o1,0,0.46221337,4262 -167420,COc1ccccc1C(=O)Nc1cc(C)on1,0,0.20376074,14004 -167439,O=C(Nc1nc2ccccc2s1)Nc1ccc(F)cc1F,0,0.6677065,1408 -167445,Cc1cc(C)n(CC(O)COc2ccc(C(C)C)c(C)c2)n1,0,0.32951334,7758 -167453,CC(C)C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.23705783,11960 -167458,COc1cc(NC(=O)CCN2CCN(C)CC2)cc(OC)c1,0,0.21205947,13465 -167474,Cc1ccc(OCc2nc3ccccc3n2C)cc1,0,0.46022645,4299 -167483,COCc1cc(C)nc2sc(C(=O)Nc3ccccc3F)c(N)c12,1,0.86199504,193 -167485,COc1ccccc1-n1c(C)c(C(C)=O)c2cc(O)ccc21,0,0.6960582,1178 -167503,COc1cccc(C(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1,0,0.23975052,11813 -167517,COc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.5465312,2812 -167523,CCC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,0,0.4241943,5047 -167532,CC(C)Cc1nc(Nc2ccccc2C#N)c2nnn(Cc3ccccc3)c2n1,0,0.79485863,480 -167557,Cc1ccc2c(c1)c1nc3ccccc3nc1n2C,0,0.83556116,286 -167579,COCCN(C(=O)Nc1ccc(OC)cc1)c1nc2ccccc2s1,0,0.44739807,4586 -167600,CC1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Cl)cc1,1,0.73217565,890 -167611,CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.16790481,16597 -167622,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)cc1,0,0.3882893,5968 -167624,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1,0,0.47711107,3996 -167642,O=C(Nc1cccnc1)c1ccccc1Cl,0,0.19315322,14779 -167643,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.0733597,22802 -167648,COCCNC(=O)CN1C2CCC1CC(O)(c1cccnc1)C2,0,0.13457327,19187 -167650,COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(C)(C)C,0,0.18697286,15206 -167654,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc1,0,0.51985335,3231 -167662,COc1ccc(Nc2nc(C)cc(C)n2)cc1Cl,0,0.2885926,9321 -167664,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(C)c1=O,0,0.5829534,2346 -167669,CCOCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.14912505,18031 -167675,COc1ccc(-n2ncc3c(=O)n(CC(C)=O)cnc32)cc1,0,0.19020371,14985 -167687,OCCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7584017,705 -167691,COc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c(OC)c1,0,0.61683446,1925 -167692,CCC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,0,0.5189798,3243 -167697,CCOC(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCOCC1,0,0.49351656,3697 -167698,Cc1cc(C)nc(Nc2ccc(F)cc2)n1,0,0.2781835,9821 -167772,CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1,0,0.33868718,7465 -167844,COc1ccccc1-c1coc2c(CN(C)C)c(O)ccc2c1=O,0,0.6105512,2009 -167849,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)C1CCCCC1,0,0.09481238,21822 -167866,CCCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.4709412,4104 -167882,O=C(O)CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.07801022,22661 -167885,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC2)cc1,0,0.41008398,5393 -167888,CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.6708984,1374 -167903,O=C(c1cccc2ccccc12)N1CCCCC1,0,0.23413494,12113 -167905,O=C(COc1ccccc1Cl)N1CCc2ccccc2C1,0,0.20154129,14155 -167914,CCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.32113802,8056 -167931,COc1ccc(OC)c(C(O)c2nc3ccccc3n2C)c1,0,0.47639418,4011 -167934,CCn1c(=O)c2sccc2n(Cc2ccc(C)cc2)c1=O,0,0.31242839,8400 -167935,CCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O,0,0.24596359,11490 -167941,Cc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1C,0,0.3209822,8062 -167979,CC(=O)Nc1ccc(C(=O)CN2C(=O)CSC2=O)cc1,0,0.16170625,17046 -167981,Cc1ccccc1Cn1c(C)nc2ccccc21,0,0.26734978,10366 -167991,COc1ccc(Cl)cc1C(=O)NCCN1CCOCC1,0,0.15995461,17170 -167999,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(NC(=O)OC)cc21,1,0.46761823,4160 -168004,COc1ccccc1C(=O)Nc1cccc2cccnc12,0,0.4939234,3689 -168010,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.26886243,10299 -168012,CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12,0,0.6777995,1311 -168019,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.24800695,11365 -168022,COCCCn1c(=O)c2sccc2n(Cc2ccccc2C)c1=O,0,0.3275941,7821 -168028,Nc1ccccc1Nc1nc2ccccc2[nH]1,0,0.5775102,2426 -168031,C=Cc1ccc(Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1,0,0.56739837,2543 -168042,O=C1NC(=Nc2ccccc2Cl)SC1(CO)CO,0,0.3406779,7388 -168069,CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1,0,0.50497514,3477 -168076,CC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.16290508,16936 -168088,CCn1c(Cc2ccc(OC)cc2)nc2ccccc21,0,0.4669059,4171 -168124,COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1C(C(=O)OC)CC2,0,0.43469086,4832 -168137,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cccc(C)c1,0,0.24724886,11403 -168139,CCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.31099087,8451 -168143,O=C(O)Cn1cnc2scc(-c3ccccc3)c2c1=O,0,0.21937159,13047 -168170,OC(CCN1CCOCC1)c1ccccc1,0,0.21580091,13291 -168177,O=C(O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.13252747,19336 -168184,CCOCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.100676216,21491 -168198,COc1ccccc1NC(=O)c1ccc2nc(C)sc2c1,0,0.19824627,14391 -168199,CCc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.14415643,18420 -168209,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.11436963,20596 -168212,CCCCCCCCCCOC(=O)Cn1c(COc2ccc(C)cc2)[n+](C)c2ccccc21,1,0.55968016,2637 -168227,Cc1cccc(C(=O)Nc2cccnc2Cl)c1,0,0.27101287,10177 -168238,CCOc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.34134284,7363 -168247,COc1ccc(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1,0,0.25612304,10925 -168253,O=C(Cc1ccccc1)Nc1nccs1,0,0.18984255,15005 -168260,COc1cc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O,0,0.5514302,2746 -168263,COc1ccc(-c2c(C)nn3c(Cl)c(C)c(C)nc23)cc1,0,0.7355413,869 -168269,C=CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.6102097,2013 -168288,CCOc1ccccc1C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.6053754,2073 -168289,CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.24790634,11373 -168310,Cc1ccc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.22294432,12841 -168346,CC(=O)c1cnc2nc(SCc3ccc(C)cc3)nn2c1C,0,0.39108276,5891 -168356,CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1,1,0.3698855,6482 -168368,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.18470562,15384 -168381,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2209483,12959 -168389,CCc1cc2c(Nc3ccccc3O)nc(C)nc2s1,0,0.821201,352 -168395,Cc1ccc(C(=O)NCc2ccco2)c(C)c1,0,0.2111973,13526 -168397,Cn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O,0,0.7020089,1130 -168404,Cc1ccc(OCC(O)CN2CCOCC2)c(C)c1,0,0.24688046,11419 -168412,Fc1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.4527759,4442 -168417,C=CCOc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.5436922,2861 -168432,O=C(O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0,0.2753119,9945 -168448,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.36436012,6650 -168450,COc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1,0,0.13242802,19343 -168455,O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12,0,0.33386886,7633 -168480,Cc1cc(NC(=O)CCN2CC(C)OC(C)C2)ccc1Br,0,0.2411531,11745 -168489,CCc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.19019704,14986 -168534,O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1,0,0.45868364,4325 -168538,Cc1ccccc1NC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.3494304,7129 -168539,CN(C)c1ccc(-c2nnc(-c3ccccc3F)o2)cc1,0,0.3155295,8280 -168549,Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.278537,9798 -168555,CNC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.49658066,3639 -168581,Cc1cc(C)n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.21439321,13351 -168586,CCOc1cc(Cl)c(CNCCCN2CCOCC2)cc1OC,0,0.29539976,9055 -168614,Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1Cl,0,0.5960954,2182 -168627,COc1cc2ccccc2cc1C(=O)Nc1ccc(O)cc1,0,0.7457341,797 -168634,CCOC(=O)Cc1csc(NC(=O)CCc2ccccc2)n1,0,0.12156887,20103 -168636,OCCN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.6111758,1996 -168653,COc1ccc(NC(=O)CN2C(=O)COc3ccccc32)cc1OC,0,0.19986205,14288 -168654,CC(CN)(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.35787863,6860 -168660,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1Cl,0,0.3564658,6909 -168677,CC(C)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.53371954,3005 -168705,COCCSc1nnc(NC(=O)c2ccco2)s1,0,0.1483942,18086 -168719,COC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.4615058,4278 -168745,COc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.15588818,17515 -168761,COc1cccc(CNc2nc3ccccc3n2C)c1O,0,0.51183176,3355 -168776,Cc1ccccc1OCC1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1,0,0.2377306,11928 -168779,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.20698102,13791 -168783,O=C(c1cccc2ccccc12)N1CCN(Cc2ccccc2F)CC1,0,0.40784472,5443 -168793,CCOC(=O)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0,0.14203796,18607 -168816,CCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15137917,17877 -168842,Cc1c(C(c2cccc(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.42135337,5113 -168865,CN(C)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.13182804,19384 -168874,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.29778636,8960 -168875,COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.2861092,9438 -168885,CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)(C)O2,0,0.22808413,12511 -168900,Cn1c(=O)c2c(nc3n2CC(COc2ccccc2)O3)n(C)c1=O,0,0.23861735,11876 -168948,CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.4282085,4978 -168955,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,0,0.42234755,5087 -168973,Cc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl,0,0.48593333,3834 -168999,Cn1c2ccc(Br)cc2c2nnc(SCC(=O)O)nc21,0,0.36728162,6554 -169002,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(F)cc2)cc1,0,0.24103345,11755 -169003,Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1,0,0.25455588,10991 -169021,CCCCN1C2CCCC1CC(NC(=O)c1ccccc1Cl)C2,0,0.2975834,8968 -169031,FC(F)(F)c1nnc2c3ccccc3c(Cl)nn12,1,0.31117678,8442 -169033,O=C(Nc1ccccc1Cl)C1C2CCCCC21,0,0.2477111,11381 -169044,COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.22465454,12733 -169057,Cc1cc(C)c(S(=O)(=O)Nc2ncccc2C)c(C)c1,0,0.36883825,6504 -169068,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1F,0,0.35536817,6943 -169080,Cn1c(=O)c2c(nc3n2CC(O)CN3c2ccc(O)cc2)n(C)c1=O,0,0.16280624,16942 -169082,COc1ccccc1N1CCN(CC(=O)c2ccc(F)cc2)CC1,0,0.48718813,3815 -169092,COc1ccc(Cc2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC,0,0.5436364,2862 -169108,COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O,0,0.6222763,1869 -169110,CCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1,0,0.27918932,9765 -169112,Cc1ccc(C(=O)N2CCc3ccccc32)cc1C,0,0.40114638,5618 -169138,COc1ccccc1NC(=O)Nc1cccc(C)n1,0,0.18337815,15497 -169157,CCn1c(CCc2ccccc2)nc2ccccc21,0,0.3641752,6663 -169179,COc1ccccc1C(=O)NNC(=O)c1ccccc1,0,0.13541873,19140 -169189,Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCO)C3=O)c1,0,0.44329736,4656 -169228,COCCNCC(=O)N1c2ccccc2Sc2ccccc21,0,0.36687952,6565 -169238,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-],0,0.27561387,9935 -169240,Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1,0,0.30924067,8505 -169244,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC,0,0.40666944,5470 -169247,O=C(COc1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.33300233,7655 -169250,CN(C)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.436343,4802 -169266,CC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.14757232,18140 -169275,COc1cc(NC(=O)CCN2CCOCC2)cc(OC)c1,0,0.19960237,14304 -169280,Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1,0,0.1490546,18036 -169283,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1F,0,0.37244982,6405 -169307,COc1ccc2c3c([nH]c2c1)C(C)N(CCC(=O)NN)CC3,0,0.31873918,8152 -169308,Cc1ccc(C)c(NC(=O)CCN2CCC(C)CC2)c1,0,0.25257722,11102 -169362,Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.35623834,6916 -169363,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1,0,0.21895762,13066 -169381,CC(C)Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.26904964,10288 -169382,Cc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.4009083,5624 -169388,C=CCn1c(NCc2ccc(OC)cc2)nc2ccccc21,0,0.3247464,7923 -169396,Cc1ccnc(NCc2ccc(Cl)cc2)c1,0,0.37426358,6354 -169431,CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1,0,0.20288156,14068 -169451,COc1cc(-c2nc3ccccn3c2N)ccc1O,0,0.641432,1660 -169454,CCCCOc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1,0,0.45154193,4471 -169457,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1C,0,0.09818291,21651 -169468,Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.27392882,10019 -169472,Cc1c(OCC(=O)C(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3,0,0.34173977,7352 -169475,COc1ccc(C(C(=O)NCCC(C)C)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.12555282,19839 -169477,CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.16819158,16581 -169478,Cc1nnc(Nc2ccc(F)cc2)c2ccccc12,0,0.40851822,5430 -169489,COc1cc(OC)c(OC)cc1CNCC1COc2ccccc2O1,0,0.4884456,3791 -169492,Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)O2,0,0.088449575,22161 -169500,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC,0,0.2998051,8876 -169517,CCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1,0,0.36219087,6719 -169520,CSc1ccc(CN(C)CCc2ccccn2)cc1,0,0.14013852,18756 -169531,Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2)cc1,0,0.17743203,15907 -169534,Cc1ccc(O)c(CNc2nc3ccccc3n2C(C)C)c1,0,0.52034295,3222 -169541,COc1cc(C(=O)Nc2ccc3c(c2)nc(C)n3C)cc(OC)c1OC,0,0.41951624,5157 -169561,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.25664654,10895 -169572,CN(C(=O)c1ccco1)c1nc(-c2ccc(F)cc2)cs1,0,0.5270774,3112 -169587,COc1cc(OC)c(C(=O)Nc2ccncc2)cc1OC,0,0.220712,12977 -169607,Cc1nc2ccccc2c(=O)n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.2654267,10452 -169626,COc1cccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c1,0,0.13576221,19107 -169632,CCCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O,0,0.1827113,15547 -169649,CCCCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1,0,0.125121,19860 -169653,O=Cc1cnc2ccccc2c1-c1ccccc1,0,0.6967062,1172 -169654,CCC(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.17486542,16074 -169659,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2c1,0,0.3454718,7241 -169666,O=C(NCCc1ccccc1)c1ccccc1Cl,0,0.24186303,11703 -169694,c1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.37277043,6395 -169704,COc1ccc(C2CC(=O)C(C=NCC(C)C)=C(O)C2)cc1,0,0.40690923,5463 -169717,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,0,0.3995446,5669 -169735,COc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.4303003,4931 -169737,CC(C)Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.21691576,13202 -169752,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2F)cc1,0,0.12686858,19753 -169754,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.20441373,13957 -169758,COc1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.16573188,16744 -169764,COc1ccc(NCc2cccnc2)cc1,0,0.23619784,12015 -169780,CN(C(=O)c1ccncc1)C1CCCCC1,0,0.13230608,19353 -169782,O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1507947,17921 -169783,COc1ccc(CC(C(=O)Nc2ccc(OC)cc2)c2nn[nH]n2)cc1,0,0.19900027,14343 -169788,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1,0,0.14353144,18476 -169796,Cc1ccccc1NC(=O)CCN1CCN(C)CC1,0,0.17778257,15888 -169797,CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.26921335,10275 -169802,CCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.18291514,15528 -169850,CCN(CC)CCNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.71954197,1002 -169858,Oc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.8137629,392 -169872,O=C(NCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.17366444,16177 -169875,O=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.15109733,17899 -169882,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC)ccc2ccccc12,0,0.3610648,6752 -169885,CCC(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.21601138,13276 -169907,COc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC,1,0.7779059,570 -169921,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.29351562,9124 -169933,CC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.33795345,7496 -169937,CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.57124466,2499 -169938,COc1ccc(C(=O)n2cnc3ccccc32)cc1,0,0.26604283,10425 -169939,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.6163863,1933 -169955,CCN(C(=O)C1CCCO1)c1ccccc1,0,0.22475389,12721 -169956,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.32271504,7990 -169957,Cc1cccc(C)c1NC(=O)Cc1cccs1,0,0.18203501,15601 -169958,O=S(=O)(Nc1ncccn1)c1cc(Cl)ccc1Cl,0,0.30733767,8585 -169959,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1,0,0.7215155,978 -169960,O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.49337092,3701 -169964,O=C(Cc1cccs1)Nc1ccc(F)cc1F,0,0.175743,16018 -169965,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2C1=O,0,0.19666596,14489 -169985,CCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.24674292,11431 -170008,CCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.1267112,19762 -170015,COc1cccc(OC)c1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.18567032,15315 -170024,CC(=O)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.57506865,2450 -170025,COC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1,0,0.13685706,19019 -170032,Cc1ccccc1NC(=O)CCN1CCN(CCO)CC1,0,0.20416446,13975 -170037,O=C(C1COc2ccccc2O1)N1CCN(Cc2ccccc2)CC1,0,0.28260505,9589 -170049,Cc1ccc(C)c(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)c1,0,0.42227587,5092 -170055,CCC(CC)N1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.1844365,15414 -170060,CCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.35598716,6923 -170074,COc1cc(CN2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)ccc1OCc1ccccc1,0,0.31267685,8387 -170080,Nc1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.5258482,3128 -170092,Fc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1,0,0.4147246,5281 -170094,COc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC,0,0.17786254,15879 -170104,O=C(CN1CCCCC1)N/N=C/c1cccc(Cl)c1,0,0.2506634,11211 -170122,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1,0,0.16052893,17126 -170137,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1C,0,0.15811817,17312 -170139,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cc(C)ccc1C,0,0.13912842,18835 -170150,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20286947,14069 -170159,COc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,1,0.096819215,21726 -170167,CCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.5234576,3170 -170195,CCN1CCN(CCC(=O)Nc2cc(OC)ccc2OC)CC1,0,0.2076111,13751 -170200,CCOc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.5321101,3030 -170221,Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3Br)sc2n1,1,0.8981308,88 -170251,Cc1cccc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)c1,0,0.15736118,17388 -170265,CCC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.32528234,7901 -170267,O=C(NN=C1CCCC1)c1ccccc1[N+](=O)[O-],0,0.19824317,14392 -170272,COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(C)=O,0,0.5461927,2819 -170290,CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O,0,0.5184096,3255 -170292,COc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.0909278,22027 -170295,CCN(CC)CCCCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.21099162,13541 -170296,CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1Cl,0,0.113532886,20656 -170322,CC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.17938186,15784 -170331,COc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.115179606,20540 -170334,COc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1,0,0.106314294,21116 -170346,CC1=NN(c2ccccc2C(=O)O)C(=O)C1N=Nc1ccccc1,0,0.148713,18061 -170359,Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1,0,0.8645014,187 -170362,Cc1cc(C)c(C#N)c(Nc2ccc(F)cc2)n1,0,0.627087,1807 -170368,Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)O)c1,0,0.25772774,10838 -170378,COc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1,0,0.2300503,12397 -170392,CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2)c1C,0,0.7210711,981 -170397,CC(C)CC(C(=O)Nc1cccc(O)c1)N1C(=O)c2ccccc2C1=O,0,0.13765815,18949 -170404,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1,0,0.49895927,3589 -170418,Nc1cc(N)nc(SCc2ccc(Cl)cc2)n1,0,0.43068975,4923 -170442,CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13069963,19485 -170452,COc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1OC,0,0.21942915,13045 -170456,COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1,1,0.8059202,430 -170459,COc1ccc(N2CCN(CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.28140303,9653 -170467,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1Cl,0,0.23011181,12393 -170480,COc1cc(SC)ccc1C(=O)N1CCCc2ccccc21,0,0.23801926,11912 -170491,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1cccc(F)c1,0,0.25060374,11217 -170503,CC(Cc1ccccc1)NC(=O)C(c1ccc(N)cc1)c1ccc(N)cc1,0,0.5295121,3077 -170519,Cc1cc(NC(=O)CCN2CCN(C)CC2)ccc1Br,0,0.22358526,12801 -170526,CC(C)CC(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O,0,0.48169175,3908 -170572,Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.4465913,4597 -170574,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1,0,0.22649047,12614 -170580,CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1,0,0.43400705,4850 -170591,C/C(=N\Nc1nccnc1Cl)c1ccc(O)c(C)c1,0,0.5019245,3534 -170595,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC,0,0.49107847,3740 -170599,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C,0,0.25701028,10875 -170607,O=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.19937296,14315 -170608,NC(=O)c1ccccc1NC(=O)N1CCOCC1,0,0.071784034,22863 -170611,CC(C)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.4809601,3927 -170615,COc1cc(NC(=O)c2ccccc2Cl)c2ncccc2c1,1,0.6782546,1305 -170624,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.19609365,14540 -170629,CCOc1ccc(NC(=O)CSc2nnc(C)n2CC)cc1,0,0.14566217,18289 -170630,O=C(O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.15927115,17216 -170631,Cc1ccc(C)c(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.12779178,19688 -170635,Cc1ccccc1NC(=O)Nc1ccccn1,0,0.15629104,17480 -170639,Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccc(F)cc1,0,0.57268614,2489 -170665,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC,0,0.39815,5710 -170693,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1OC,0,0.14135577,18663 -170697,Cc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)c1ccccc1Cl,0,0.73450345,876 -170700,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)c1,0,0.13151541,19413 -170705,CCCCc1ccc(/C(C)=N/Nc2cc(N3CCOCC3)nc(C)n2)cc1,1,0.491058,3742 -170735,CCOc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.20941657,13649 -170752,Cc1nc(NCCC(C)C)c2nnn(Cc3ccccc3)c2n1,0,0.3879644,5981 -170754,O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cn1,0,0.36149284,6746 -170755,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.20228088,14102 -170770,O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccnc1,0,0.46547768,4197 -170772,Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.40060037,5632 -170785,COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\O)c1,0,0.57927793,2401 -170803,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Br)c1,0,0.5607412,2620 -170811,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.13530307,19148 -170817,CCN1C(=O)CSC1=Nc1ccc(C(=O)O)cc1,0,0.14045219,18735 -170821,O=C(Nc1ccccc1F)c1ccc2c(c1)OCO2,0,0.18687533,15213 -170832,CCN1N=C(c2ccccc2)CCC1=O,0,0.20862576,13700 -170836,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC,0,0.19459021,14653 -170873,CC(c1ccccc1)n1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23678263,11974 -170900,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1OC,0,0.047461044,23425 -170908,Cn1c(=O)c2c([nH]c(=S)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.41739073,5209 -170957,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,1,0.33394098,7630 -171019,Cc1ccc2nc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)cc(C)c2c1,0,0.55239254,2736 -171021,O=c1[nH]c(/C=C\c2cccc(Cl)c2)nc(O)c1[N+](=O)[O-],0,0.74320865,813 -171034,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)Nc1ccc(Br)cc1,0,0.12454482,19891 -171036,COc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O,0,0.735902,866 -171038,Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21,0,0.533979,3001 -171050,Cc1ccc(NC(=O)C2CC2c2ccccc2)cc1,0,0.310666,8463 -171056,Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1,0,0.51400745,3328 -171058,C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.35654497,6905 -171067,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccccc2)on1,0,0.645475,1614 -171097,Nc1ncnc(N)c1N=Nc1ccccc1,0,0.34041923,7397 -171104,COCCN(CCOC)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.17911862,15801 -171111,Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br,0,0.52955765,3076 -171125,Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1,0,0.19057584,14953 -171126,O=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1,0,0.34485367,7263 -171152,Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.31343734,8361 -171178,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1Cl,0,0.44235897,4672 -171188,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-],0,0.65630233,1510 -171202,COc1ccccc1CN1CCN(Cc2cc(OC)c(OC)cc2OC)CC1,0,0.45065793,4494 -171207,C=CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC,0,0.608853,2030 -171210,CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.9457809,23 -171213,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1C,0,0.57004535,2511 -171219,O=C(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,1,0.65892404,1485 -171234,O=C(O)c1ccc(Cl)c(NCc2ccncc2)c1,0,0.1608816,17096 -171279,COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(O)c1,0,0.6199511,1890 -171283,COc1c(O)cccc1[C@@H](O)C1CCN(CCc2ccc(F)cc2)CC1,0,0.49910086,3586 -171307,O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1,0,0.3662575,6587 -171311,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccccc1)C2,0,0.20946564,13644 -171316,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.178583,15834 -171320,COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,1,0.7664638,646 -171321,COc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1,0,0.46169686,4272 -171322,COc1ccccc1Nc1nc(NCCCCO)nc(N2CCCC2)n1,0,0.42827314,4976 -171338,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.27949324,9751 -171352,COc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1,0,0.4756247,4025 -171359,O=C1C=C(c2cccc(O)c2)CCC1,0,0.30806357,8554 -171383,COc1ccc2[nH]c3c(c2c1)CCNC3=O,0,0.45537764,4387 -171393,CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,1,0.54716,2802 -171415,O=C1C=C(c2ccc3[nH]ccc3c2)CCC1,0,0.35864598,6832 -171423,CCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.6998739,1148 -171428,CNCC(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F,0,0.7329784,887 -171440,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.30243906,8769 -171446,CC1=C(N2CCOCC2)CCC1=O,0,0.18159524,15634 -171521,CCCCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.29250252,9162 -171531,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccc1,0,0.2051423,13910 -171542,CC1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1,1,0.54955643,2776 -171550,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccccc1,0,0.20697042,13795 -171551,CCCn1nc(NC(=O)CC)c2cc3cccc(C)c3nc21,0,0.76682377,641 -171562,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,0,0.40148538,5606 -171572,CCOC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1,0,0.5308206,3044 -171603,COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.17128283,16361 -171616,CCCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.366828,6570 -171620,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.18421789,15431 -171653,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.1774026,15909 -171655,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1,0,0.1684788,16559 -171661,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1,0,0.09910037,21586 -171678,CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1,0,0.62619776,1818 -171682,COc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1,0,0.50483924,3479 -171742,Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O,0,0.6264779,1815 -171768,CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24479383,11550 -171770,Cc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.6175733,1917 -171787,CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O,0,0.38728452,6003 -171792,Cc1ccccc1C(=O)c1cn[nH]c1-c1ccccc1O,0,0.66258305,1453 -171793,Cc1nnc2ccc(N3CCCCC3)nn12,0,0.17093155,16384 -171813,CCOC(=O)CNC(=O)OC1CCN2Cc3ccccc3N=C12,0,0.1984585,14380 -171851,CC(C)N1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.26422033,10507 -171852,OCCN1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1,1,0.8687739,171 -171860,COc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)cc1,0,0.59265727,2230 -171867,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)ccc1O,0,0.5425586,2881 -171870,Cc1ccc2c(CN3CCCCC3CCO)cc(=O)oc2c1,0,0.33000365,7751 -171875,O=C(Cc1cc(=O)oc2cc(O)ccc12)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.26959726,10262 -171878,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.19025475,14979 -171907,COc1ccc(C2CC(=O)NC(=O)C2)cc1,0,0.28259936,9590 -171923,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.5102326,3382 -171939,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccccc1F)CC2,0,0.23819439,11897 -171979,CC1C(OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC1C24OO3,0,0.13344027,19265 -171986,Cc1c(O)ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc12,0,0.45317763,4432 -172020,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(C)=O,0,0.28012055,9719 -172022,O=c1cc(CN2CCOCC2)c2cc(O)ccc2o1,0,0.31696132,8218 -172023,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.19876519,14356 -172024,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.44198292,4679 -172061,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]2C1=O,0,0.20061672,14228 -172078,CCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.288159,9341 -172088,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.22899485,12469 -172090,CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O,1,0.32643518,7858 -172097,CCCCCCCCCOC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C,0,0.39259386,5858 -172106,CC(C)(C)N1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.12702966,19747 -172109,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.22725216,12560 -172119,CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O,0,0.24730228,11398 -172128,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC,0,0.4209878,5127 -172132,COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1,1,0.945463,24 -172142,CCCN1CC(=O)N2C(c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.32959303,7755 -172146,Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O,0,0.8579268,212 -172157,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.1789659,15806 -172159,Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C,0,0.2038716,13995 -172165,COc1ccccc1CNC(=O)CNCCc1ccc(OC)c(OC)c1,0,0.15437014,17626 -172166,NS(=O)(=O)c1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.25122455,11178 -172173,O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.30083105,8830 -172202,CCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1,0,0.42319933,5066 -172209,Cc1ccnc(N/C=C/C(=O)c2ccc(Br)cc2)c1,0,0.64517313,1616 -172227,Cc1c(OCC(=O)N(C)C)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.33503973,7596 -172230,Cc1ccc(N=Nc2cc(C)ccc2O)c(C)c1,0,0.6279542,1796 -172270,COc1cc(/C=C2\N=C(C)OC2=O)cc(Cl)c1OC(C)=O,0,0.54331064,2868 -172271,CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.29212508,9171 -172294,FC(F)Sc1ccc(NC2=NCCCCC2)cc1,0,0.3513781,7081 -172321,Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc12,0,0.21706651,13188 -172338,CN1CCN(c2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1,0,0.8806727,133 -172356,COc1ccc([C@H]2/C=C\CN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.4212887,5116 -172368,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1Cl,0,0.41353458,5305 -172383,Cc1cc(NN)nc(Cc2ccccc2)n1,0,0.3539503,7004 -172392,Cc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1,0,0.12207241,20046 -172409,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO,0,0.26274878,10582 -172413,COc1cccc(C(=O)NNc2c3ccccc3nc3ccccc23)c1,0,0.78407586,532 -172415,CCCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.33433682,7622 -172416,Oc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.37648326,6295 -172430,COc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.29626745,9021 -172436,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC,0,0.10547593,21173 -172440,Oc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)cc1,0,0.7918203,495 -172444,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1,0,0.06403699,23105 -172453,CC(C)(C)OC(=O)NN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.36880097,6507 -172457,C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.60541284,2072 -172484,CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)c(C=O)c12,1,0.7905927,502 -172513,Oc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.584599,2329 -172525,O=C(O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.14102276,18689 -172533,COc1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1,0,0.6684915,1394 -172538,COc1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.2075637,13753 -172541,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1,0,0.46030685,4298 -172544,CCOC(=O)CNC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.098229244,21645 -172569,COc1c2c(cc3c1C(CC(O)Cc1ccccc1)N(C)CC3)OCO2,0,0.31333578,8366 -172595,Cc1cccc(-n2c(SC(C)C(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.35165864,7071 -172614,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.35473704,6970 -172616,COc1cccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)c1,0,0.66280645,1448 -172618,COc1ccc(C(O)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1,0,0.44949526,4521 -172620,CCCCNC(=O)N(O)C1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C,0,0.28065026,9699 -172636,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl,0,0.54024154,2913 -172660,C=CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.2812245,9665 -172662,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)O,0,0.2788612,9780 -172675,COC(=O)CCC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.3788067,6227 -172680,C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.70503145,1099 -172692,CCCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.21481152,13332 -172694,CC1CN(/C=C/C=O)C(C)CC1OC(=O)c1ccccc1,0,0.5848294,2323 -172701,CC(C)(C)C(=O)Nc1scc(-c2ccc(-c3ccccc3)cc2)c1C(=O)O,0,0.661641,1460 -172702,CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.061455593,23172 -172705,CCOP(=O)(Oc1ccccc1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5054622,3466 -172716,CC(C)CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.27156052,10145 -172718,C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1,0,0.19715749,14463 -172736,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O,0,0.28368515,9534 -172749,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C(C)C)cc1,0,0.4778898,3975 -172764,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1,0,0.090110645,22072 -172772,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1,0,0.14480406,18361 -172782,COCCCN1CC(=O)N2C(c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.1941699,14691 -172789,Cc1cc2oc(=O)cc(CN3CCOCC3)c2c(C)c1Cl,0,0.55167186,2742 -172791,CCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O,0,0.48956087,3769 -172800,CC(C)CNc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.49806306,3606 -172803,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1C,0,0.49846098,3601 -172830,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12,0,0.1714871,16346 -172838,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(Br)o1,0,0.37626407,6302 -172848,O=C(NCCCCCCNC(=O)c1ccccc1O)c1ccccc1O,0,0.4134581,5307 -172876,CCn1cc(C(=O)NCCC(=O)OC)c(=O)c2cc3c(cc21)OCO3,0,0.097569674,21687 -172879,CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.29656562,9012 -172881,Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.50510734,3474 -172888,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.35262126,7047 -172894,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1C,0,0.21123064,13520 -172918,COc1ccc(Cc2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC,0,0.5217069,3199 -172922,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.26570767,10443 -172931,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(C)C)n1,0,0.473422,4053 -172932,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)c(OC)c1,0,0.2637799,10532 -172939,Oc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1O,0,0.46899527,4142 -172950,C#CC[N+]1(C)[C@@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1C(O)C2,0,0.22528164,12682 -172953,COn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.5669598,2547 -172955,Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1,0,0.6233237,1855 -172965,CCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.12063844,20155 -172971,COc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c(C)c1,0,0.56248415,2598 -172977,CCOc1ccc(N2C(=O)C3C4C=CC([C@H]5CC45)[C@@H]3C2=O)cc1,0,0.29345593,9125 -172983,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O,0,0.29088998,9214 -172988,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3Br)nc(=O)n1CC2,0,0.65127414,1554 -172989,Nc1nc(NCCc2ccccc2)nc(NCCO)c1[N+](=O)[O-],0,0.40117654,5617 -172998,COC(=O)C(C)NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.061189737,23178 -173012,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.4482957,4554 -173013,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1C1CC1,0,0.36795485,6531 -173028,COc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1,0,0.52977145,3072 -173034,COC(=O)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1,0,0.5531368,2727 -173049,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,0,0.8378352,280 -173052,Cc1c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.1811455,15663 -173056,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)(C)CCC341,0,0.44372138,4645 -173067,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)ccc1OC,0,0.4252911,5029 -173077,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.4334888,4860 -173079,Cc1oc2cc3oc(=O)c(CCC(=O)NCCC(=O)O)c(C)c3cc2c1C,0,0.10137424,21446 -173082,CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.23233938,12228 -173084,CC(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.29444382,9090 -173085,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCC(=O)O)c(C)c3cc2c1C,0,0.0851833,22314 -173096,C#CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.3965471,5748 -173099,Cc1c(CC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.27835974,9814 -173122,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.19730645,14459 -173123,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12,0,0.52050185,3220 -173133,O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12,0,0.62282276,1862 -173134,CCc1nc(SCC(=O)OC)c2c3c(sc2n1)COC(C)(C)C3,0,0.6024552,2106 -173143,Cc1c(C)n(CCN(C)C)c2ncnc(NCc3ccccc3)c12,0,0.45022884,4504 -173185,COC(C/C=C\[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.21371023,13385 -173188,CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0,0.86115897,199 -173192,CC(C)C1Cc2c(sc3ncnc(NN)c23)CO1,0,0.5184427,3254 -173197,CCN(CC)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.20487227,13932 -173199,Cc1ccc2cccc(SCC(=O)Nc3ccc(F)cc3)c2n1,0,0.6789621,1296 -173214,CCc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.54389524,2858 -173235,COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.6516715,1552 -173252,Cc1ccc(Cn2ncc3c(NN)ncnc32)cc1,0,0.41549334,5262 -173276,CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.25011465,11249 -173302,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.23159327,12285 -173303,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccccc23)CC1,0,0.183801,15461 -173305,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.3686627,6513 -173306,COc1ccc(C(C)NCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1,1,0.7621776,681 -173336,CCOP(=O)(OCC)C1NC(=O)N(c2ccccc2)C1=O,0,0.15182853,17838 -173351,COC(=O)Cc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O,0,0.23679169,11973 -173365,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN(C)C)c(=N)c32)cc1,1,0.85881484,208 -173407,O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(O)cc1,0,0.16751593,16623 -173434,COCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.16809888,16588 -173441,COC(C/C=C\[C@H](O)COCc1ccccc1)OC,0,0.28218496,9613 -173476,CCc1cc(=O)oc2c(CNCc3c(F)cccc3Cl)c(O)ccc12,0,0.4773065,3991 -173483,Cc1c(Cl)cccc1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.511394,3360 -173488,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3,0,0.12049332,20169 -173490,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCCOC)CC1,1,0.7716957,611 -173496,C[C@@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,0,0.6581341,1490 -173512,COCCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O,0,0.35748863,6871 -173513,CS(=O)(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.3223316,8007 -173517,N#Cc1c(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.72196317,972 -173524,CCOc1ccc(-c2ncncc2-c2ccccc2OC)c(O)c1,0,0.74916863,772 -173525,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC,0,0.47696313,4000 -173535,Nc1nnnn1/N=C/c1ccccc1,0,0.13098052,19460 -173546,COCCNc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.12173728,20088 -173547,O=C(NCCc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.16380201,16877 -173562,COc1ccc(CCNC(=O)Nc2ccc(F)cc2F)cc1OC,0,0.18228987,15579 -173569,OCCN1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1,0,0.75873065,701 -173593,Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1,0,0.8095027,408 -173623,COc1ccc(OC)c(NC(=O)C2CC(/C=C/c3ccccc3)=NO2)c1,0,0.80405235,437 -173624,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)c(OC)c1,0,0.5353563,2976 -173629,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3O)C2=O)cc1OC,0,0.46313486,4238 -173633,O=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1,0,0.4474729,4584 -173638,COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1OC,0,0.5440832,2857 -173648,Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)Cc2ccccc2)c2ccccc21,0,0.17780155,15884 -173661,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21,0,0.29925597,8902 -173676,CCN1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.23116362,12313 -173681,CN1CCc2c(sc3nc(NCCO)n(-c4cccc(Cl)c4)c(=O)c23)C1,0,0.57888854,2408 -173682,COc1cc2[nH]c(C(=O)NCCc3ccccc3)cc2c(OC)c1OC,0,0.46590176,4191 -173694,CCOC(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2N)cc1,0,0.46179065,4269 -173698,CSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.546709,2807 -173729,COc1cccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.24159072,11723 -173733,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2C)c(OC)c1,0,0.4353573,4823 -173739,CC(C)CNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.17382541,16164 -173770,O=C1c2ccccc2C(=O)N1CC(O)COc1ccc(Cl)cc1,0,0.4176023,5206 -173771,Cc1cccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.25458148,10986 -173798,COc1cccc(N2CCN(C(=O)c3cc4c(OC)c(OC)c(OC)cc4[nH]3)CC2)c1,0,0.6361271,1710 -173831,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccccc1,0,0.16754027,16620 -173849,Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl,0,0.28072235,9696 -173856,O=C(O)c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.39061823,5909 -173863,CCn1c(NC(C)=O)c(-c2ccccc2Cl)c(=O)c2ccccc21,0,0.43661672,4794 -173877,O=C1N[C@@H](Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1,0,0.40681452,5468 -173880,CCC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.08445709,22351 -173884,COc1ccc2c(c1)c(C(=O)C(C)N1CCCCC1)c(C)n2C,0,0.38953093,5940 -173885,Clc1ccc2nsnc2c1NC1=NCCN1,0,0.43248242,4884 -173887,COc1ccc(C2=NOC(C3(S(=O)(=O)c4ccccc4)CC(O)C3)C2)cc1,0,0.47979373,3949 -173889,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.22512743,12691 -173895,COc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12,0,0.8233433,341 -173898,COc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3OC)cc2c1,0,0.7701963,625 -173903,CCc1c(C)nc2nc(SCc3ccccc3)[nH]n2c1=O,0,0.38304126,6109 -173907,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1Cl,0,0.4571086,4350 -173929,COCCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.30057088,8842 -173935,Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)n1,0,0.7292381,910 -173940,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(Cl)cc2)=NO1,0,0.63127023,1761 -173955,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c3c2)cc1,0,0.90596205,76 -173991,COc1ccccc1CN1CC(=O)N2CSC[C@H]2C1=O,0,0.1502925,17957 -174000,CC(C)NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.18786621,15125 -174029,CCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.18525994,15345 -174035,OC(CN1CCC(Cc2ccccc2)CC1)C(F)(F)F,0,0.25048947,11226 -174042,COc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.33452234,7617 -174049,O=C(NC1CCCCCCC1)c1ccc(F)cc1,0,0.19318467,14775 -174050,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Sc1ccc(F)cc1,0,0.6774432,1316 -174053,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.23847495,11880 -174066,COc1cc(CC2C(=O)Nc3ccccc32)cc(C)c1O,0,0.5644848,2578 -174068,Cc1ccc(-c2n[nH]c(=S)nc2-c2ccc(C)cc2)cc1,0,0.65649223,1507 -174097,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1Cl,0,0.083868675,22384 -174099,c1ccc(CN2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.49152595,3733 -174102,Fc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.5459607,2825 -174105,CCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O,0,0.44254804,4669 -174112,O=C(Cc1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,0,0.31663528,8239 -174118,COc1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.38474333,6064 -174122,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1,0,0.3047652,8677 -174138,Cc1cccc(C(=O)NC2CCCCCCC2)c1,0,0.16495784,16799 -174151,Cn1cc(-c2ccccc2C(=O)O)c(=O)c2ccccc21,0,0.15742253,17384 -174157,Cc1cc(C)c2oc(C(=O)NCc3ccccc3)cc(=O)c2c1,0,0.4576869,4338 -174159,CC(C)c1ccc(NC(=O)Cn2ncc3ccccc32)cc1,0,0.52599037,3126 -174160,O=C(Cc1cccs1)NCc1cccc(Br)c1,0,0.20265386,14083 -174161,CC(=O)c1ccccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.37904045,6221 -174172,COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C(C)=O)cc1,0,0.58029455,2380 -174173,Clc1ccc(N2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.14501296,18341 -174181,COc1ccc(-n2nc3c(c2NC(C)=O)CS(=O)(=O)C3)cc1,0,0.15958442,17194 -174182,O=C1NCCCN1Cc1ccc(Cl)cc1,0,0.3178729,8178 -174195,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.1800316,15739 -174211,CCCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.13400054,19222 -174239,CCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.43859857,4748 -174263,O=C(O)CSc1cn(Cc2ccccc2)c2ccccc12,0,0.32823163,7800 -174281,COc1cc(-n2c(C)nc3cccnc32)c(Cl)cc1C(=O)O,0,0.37687916,6284 -174307,NCC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2,0,0.34429345,7287 -174320,CN1CCN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)CC1,0,0.24957378,11281 -174325,CCC1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1,0,0.311297,8439 -174331,COc1ccccc1/C=C/c1ccc2cccc(O)c2n1,0,0.91770184,50 -174336,Cc1cc(C)n2ncc(-c3cccc(Br)c3)c2n1,0,0.49759898,3616 -174340,CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2cc(C)cc(C)c2)s1,0,0.2302523,12379 -174347,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(Cl)c1,0,0.25981966,10721 -174352,Cc1ccc2oc(C(=O)NCc3ccccc3)cc(=O)c2c1,0,0.3615682,6738 -174353,COC(=O)C1CN(C(=O)C(C)Oc2ccccc2Cl)c2ccccc2O1,0,0.24962814,11278 -174355,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1,0,0.22471206,12726 -174359,COc1ccc(CCNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1OC,0,0.24362956,11604 -174371,Cc1cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)ccc1Br,0,0.19748665,14449 -174372,CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1,0,0.24970715,11273 -174388,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,0,0.49456432,3677 -174393,CNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.2493868,11298 -174398,COc1ccc(CCNc2nc3ccc(C)cc3n3cnnc23)cc1OC,0,0.4223753,5086 -174408,COc1ccc(CNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1,0,0.37091738,6448 -174419,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.19063072,14951 -174427,CC(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.09640892,21752 -174476,CCN(CC)c1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1,0,0.3094176,8496 -174490,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S,1,0.80706906,423 -174492,Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.47151163,4095 -174502,CCCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.12352543,19957 -174517,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(O)c1,0,0.6097722,2023 -174532,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2C)c1,0,0.15782298,17346 -174535,CCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1,0,0.72138023,980 -174545,COCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.39619204,5759 -174555,O=[N+]([O-])c1cccc(NN=Nc2ccccc2)c1,0,0.34394208,7296 -174556,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(C(C)C)cc1)NC2,1,0.7947268,481 -174569,COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.46651158,4178 -174573,Cc1ccc(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)cc1,0,0.66266286,1451 -174582,O=C(O)CCCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.16851911,16554 -174585,COCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.38040712,6189 -174605,CCOC(=O)N1CCC(Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.08727576,22224 -174620,Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1,0,0.6536668,1537 -174625,Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12,0,0.93755317,36 -174631,COc1cc(CN2CC(=O)N(c3cccc(Cl)c3C)C2=S)cc(OC)c1OC,0,0.5404171,2911 -174640,COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC,1,0.9378885,35 -174648,Cc1c(NC(=O)c2ccc(CC(C)C)o2)c(=O)n(-c2ccccc2)n1C,0,0.15269034,17769 -174657,COc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)cc1OC,0,0.77081496,618 -174663,COc1cc(C(=O)Nc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.71125066,1049 -174665,O=C(O)Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=O,0,0.23873001,11869 -174671,COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1,0,0.23927231,11839 -174676,Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21,1,0.73591566,865 -174678,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1)OC,0,0.1667945,16684 -174679,O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.2674079,10362 -174684,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC)cc1,0,0.24468836,11555 -174699,COc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCOC(C)C)nc(C)n12,0,0.104403466,21242 -174708,CCOc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1,0,0.097892955,21670 -174736,COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1,0,0.6699641,1380 -174742,CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,0,0.2734195,10042 -174745,Cc1cc(C)c(S(=O)(=O)NCc2csc(C)n2)c(C)c1,0,0.12598836,19812 -174751,CC(CNC(=O)CN1C(=O)CCSc2ccccc21)c1ccccc1,0,0.1138914,20629 -174762,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1F,0,0.14865702,18067 -174780,CCCCn1cnc2c(oc3ccccc32)c1=O,0,0.24346848,11614 -174782,Cn1cc(CCCC(=O)NCc2cccc(F)c2)c2ccccc21,0,0.30553302,8649 -174784,CCC1CN(C(=O)NCc2ccccc2)c2ccccc2O1,0,0.27978653,9734 -174786,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)cc1Cl,0,0.18613173,15274 -174790,CCc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.11364535,20644 -174802,Cc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.43427113,4845 -174816,COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c1,0,0.36550763,6603 -174829,Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1,0,0.48582077,3837 -174834,CC(SCc1ccc(C(=O)O)o1)c1ccc(C(=O)O)o1,0,0.19592181,14552 -174887,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,0,0.5913172,2249 -174893,Cc1nc2nc(SCc3ccccc3)[nH]n2c(=O)c1C,0,0.32440132,7933 -174913,Nc1c(Cl)ncnc1NCc1cccnc1,0,0.30380028,8722 -174916,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)CC2,0,0.37316352,6386 -174934,CCn1cc(C(=O)NCCC(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.057934053,23258 -174945,Cc1ccc(-c2c(C)nn3c(N4CCOCC4)cc(C)nc23)cc1,0,0.46336624,4235 -174973,C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.14054237,18723 -174978,CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.17022811,16433 -175001,CC(C)CNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.13485216,19173 -175065,C=CCOc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.70389354,1111 -175087,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.100477494,21500 -175110,COc1ccc(Cl)cc1NC(=O)C[n+]1cccc(C)c1,0,0.15992953,17173 -175145,COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1,0,0.5386841,2938 -175158,CCCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.23720329,11954 -175160,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1,0,0.13670793,19033 -175168,CC(=O)c1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.60254526,2104 -175170,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1,0,0.25558847,10945 -175178,CCCCc1nc2c(C)c(N)cnc2n1Cc1cccc([N+](=O)[O-])c1,0,0.61531276,1951 -175180,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1,1,0.78646797,519 -175184,COCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.25874355,10790 -175187,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.15140933,17873 -175191,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1,0,0.11338408,20663 -175192,COc1cccc2cc(C(=O)Nc3ccccc3C)/c(=N/O)oc12,0,0.5332267,3011 -175194,O=[N+]([O-])c1cccc(CN2CCN(Cc3ccco3)CC2)c1,0,0.3033594,8738 -175200,Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1,0,0.13101324,19455 -175212,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.32753026,7825 -175214,C=CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC,0,0.63078576,1769 -175233,COc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.45306846,4436 -175244,COc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1,0,0.23246367,12215 -175255,CC(C)c1cc2cc3ccc(=O)oc3cc2o1,0,0.73091036,898 -175261,CCOc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,0,0.26706782,10379 -175273,NC1=NC(=O)/C(=C/c2cccc(F)c2)S1,0,0.5613084,2612 -175300,Cc1ccc2[nH]c3c(c2c1)CNCC3,0,0.45083764,4485 -175315,NC(=O)COc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.098930396,21595 -175325,O=C(Nc1ccccc1O)c1cc2cc(Br)ccc2oc1=O,0,0.6678709,1403 -175364,COc1ccccc1OCCSc1nc2ccccc2n1CC(N)=O,0,0.26829496,10322 -175368,O=C1C(=O)N(c2ccccn2)C(c2cccc(F)c2)/C1=C(/O)c1ccccc1,0,0.17812195,15858 -175383,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1,0,0.7391211,844 -175398,COc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)cc(OC)c1OC,0,0.19900648,14341 -175450,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(O)cc1,0,0.17436631,16116 -175467,O=C(Nc1cccc(NC(=O)c2cccc(F)c2)n1)c1cccc(F)c1,0,0.54300433,2875 -175480,COc1nnc(-c2ccc(C)c(S(N)(=O)=O)c2)c2ccccc12,0,0.322178,8011 -175486,Cc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1,0,0.5828053,2347 -175503,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)c(C(C)C)c1,0,0.3699247,6480 -175504,NS(=O)(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.36545116,6604 -175543,C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1,0,0.45659965,4364 -175551,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCN(C)C)n1,0,0.27130726,10157 -175563,O=C1CNC(=O)/C(=C\c2ccc(F)cc2)N1,0,0.4767456,4006 -175569,COc1cccc(C(=O)NCC(C)(C)SCc2ccc(F)cc2)c1,0,0.2835078,9548 -175570,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O,0,0.21512662,13321 -175576,COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O,0,0.16842687,16564 -175578,OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1,0,0.5123609,3354 -175614,CCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC,0,0.49337474,3700 -175615,CN1CCN(C(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)CC1,0,0.15470622,17601 -175626,O=[N+]([O-])c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.5513393,2748 -175648,CN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1,0,0.40485668,5507 -175649,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1,0,0.14048214,18730 -175659,C#CCn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.22891994,12475 -175662,CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3361236,7552 -175666,O=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.10573565,21154 -175673,Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c(C)c1,0,0.38701832,6008 -175686,COc1ccc(NC(=O)c2ccc(C)cc2)c[n+]1[O-],0,0.27626902,9903 -175716,COC(=O)c1cc(Br)cn1S(=O)(=O)c1ccccc1,0,0.23003083,12398 -175730,Cc1snc(SCc2c(F)cccc2Cl)c1C#N,0,0.6878343,1226 -175732,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(F)ccc1F,0,0.13920105,18826 -175733,Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1,0,0.45322818,4430 -175742,CC1(C)COCN1C(=O)c1ccc(C#N)cc1,0,0.137245,18986 -175747,CCOC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1,0,0.3698887,6481 -175756,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.73436314,878 -175781,Cc1ccc(C(=O)Nn2cnnc2)cc1,0,0.14046584,18733 -175797,CC(C)(C)C(O)C(Cc1ccccc1Cl)n1cncn1,0,0.27615085,9911 -175798,COCCN(CCOc1cc(C)cc(C)c1)Cc1ccc(Cl)cc1,1,0.5202587,3227 -175814,Cc1cc2nc(-c3ccc[nH]c3=O)[nH]c2cc1C,0,0.558038,2662 -175818,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1cccc(F)c1,0,0.64067435,1666 -175820,CC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.61349535,1974 -175879,Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1O,0,0.33369157,7637 -175883,Cc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2)cc1,0,0.31218606,8409 -175893,O=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1,0,0.38861695,5957 -175907,N#Cc1cccc(C#N)c1NCC1CCCO1,0,0.19235915,14827 -175911,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,0,0.8511447,234 -175966,CCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.2672456,10371 -175972,Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.3631819,6690 -175979,Cc1cccc(OCc2cc(-c3ccccc3)no2)c1C,0,0.53578335,2969 -175983,CCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,0,0.36696178,6563 -175988,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1,0,0.2269731,12575 -175991,Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1,0,0.3883804,5964 -175997,O=C1Nc2cc(C(F)(F)F)ccc2N2CCCCC12,0,0.3375846,7506 -175999,Cc1ccc(-n2ncc(Cl)c2C(=O)NCc2ccccc2)cc1,0,0.39411363,5818 -176010,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1F,0,0.3263552,7860 -176018,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccc(F)cc1,0,0.38917366,5947 -176026,NC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O,0,0.18570726,15310 -176027,O=C1NC(=O)N(Cc2ccccc2F)C1=O,0,0.20346524,14024 -176036,O=C(NCC(Cl)c1ccc2ccccc2c1)c1c(F)cccc1F,0,0.58511895,2321 -176042,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2C)c(C)c1,0,0.31567258,8278 -176043,O=C(CC(C(=O)O)c1c(F)cccc1Cl)c1ccc(Cl)cc1,0,0.4687186,4146 -176045,O=C(NCC(O)c1ccc2ccccc2c1)c1c(F)cccc1F,0,0.45346248,4425 -176053,N#Cc1ccc(CC(C(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.1580728,17314 -176114,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1,0,0.19567034,14569 -176144,NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.1433939,18488 -176145,O=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O,0,0.16585733,16737 -176151,COc1ccc(NC(=O)C(NC(C)=O)C(=O)Nc2ccc(F)cc2)cc1,0,0.17570597,16020 -176171,Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1O,0,0.5452724,2839 -176185,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.27959308,9741 -176212,O=C(O)CC(c1ccc(Br)cc1)N1Cc2ccccc2C1=O,0,0.1843954,15421 -176227,CCOC(=O)N/N=C(\C)c1ccc(Oc2ncccn2)cc1,0,0.2902176,9243 -176249,COn1c(-c2ccc(Cl)cc2)nc2ncccc21,0,0.5131146,3345 -176281,C=CCN(CC=C)CC(=O)Nc1cccc(Oc2cnccn2)c1,0,0.3076917,8572 -176284,COC(=O)c1c(C(=O)OC)c(-c2cccc(F)c2)n2c1CS(=O)C2,0,0.16459656,16820 -176287,On1c(-c2ccc(Cl)cc2Cl)nc2ncccc21,0,0.6035494,2092 -176289,C=CCNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.52372164,3168 -176308,CC(C)(C)c1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1,0,0.5653016,2563 -176312,O=C(c1ccccc1)c1ncc[nH]1,0,0.23787819,11921 -176315,CCn1c(-c2ccc[nH]c2=O)nc2ccccc21,0,0.29067487,9220 -176326,COn1c(-c2ccccc2)nc2ncccc21,0,0.39660543,5746 -176362,Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1,0,0.3776033,6257 -176367,O=C(Nc1ccsc1C(=O)O)c1ccccc1Cl,0,0.12790467,19674 -176415,C=CCNC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.26893923,10294 -176443,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1,0,0.20897813,13680 -176448,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCCC1,0,0.39169443,5879 -176469,O=C(Nc1ccncc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2175042,13162 -176490,COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.8960259,92 -176516,C=CCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.3642505,6661 -176538,O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)nc2ccccc12,0,0.8942708,98 -176541,CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)cc3)[nH]c2c1,0,0.4888847,3780 -176543,Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.26605538,10424 -176544,Cc1ccc2c(c1)c1ncnc(N(C)C)c1n2C,0,0.6428484,1645 -176551,Cc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCCCOC(C)C)cc1C,0,0.2707243,10196 -176557,CC1=C(C(=O)OC(C)(C)C)C(c2cccc3ccccc23)NC(=O)N1,0,0.43762502,4772 -176580,CC(C)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.25240493,11114 -176581,COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)cc1,0,0.07440732,22766 -176583,COc1cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)cc(OC)c1OC,0,0.3717703,6428 -176587,O=C1c2ccccc2NC(c2cccc(O)c2)N1c1ccccc1,0,0.71618015,1022 -176590,O=c1nccc(N/N=C/c2cccc(O)c2)[nH]1,0,0.5243828,3154 -176594,COc1ccc(-c2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.72983366,905 -176640,CCOP(=O)(OCC)c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1O,0,0.48150977,3911 -176648,CSCC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.29934776,8896 -176651,CCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.23214675,12249 -176665,Cn1c(O)c(/C=C2\C=c3ccccc3=NC2=O)c(=O)n(C)c1=O,0,0.46381304,4222 -176675,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.2515676,11164 -176678,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.2732992,10052 -176681,CCC(CC)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.19293466,14793 -176685,CC(C)CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.21161696,13491 -176692,CCC(C)NC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.14920533,18024 -176734,COc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OC)c1OC,0,0.762266,679 -176741,Cn1c(=O)n(C)c2cc3[nH]cnc3cc21,0,0.25857252,10800 -176747,O=c1[nH]cnc2c1cnn2Cc1ccccc1Cl,0,0.36953074,6491 -176757,CN(C)S(=O)(=O)Nc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.18612704,15275 -176763,COc1ccc(Nc2nc(N)c(C(=O)c3ccc(F)cc3)s2)cc1,1,0.810585,406 -176765,Cc1cccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,0,0.42518824,5030 -176769,COC(=O)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,0,0.5905228,2256 -176796,O=c1c(-c2ccccc2)nnc2sc(COc3ccc(Br)cc3)nn12,0,0.27733487,9857 -176800,CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1ccco1,0,0.27329534,10053 -176810,CCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.27992487,9730 -176814,CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1,0,0.7870316,515 -176820,COc1ccc(C(O)(CCN2CCCCC2)C2CCCCC2)cc1,0,0.33666667,7537 -176837,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCOCC1,0,0.18151987,15640 -176840,CCc1nnc2c(NCCc3ccc(OC)c(OC)c3)nc3ccccc3n12,0,0.35745427,6873 -176854,Cc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1,0,0.42580462,5024 -176858,COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.5037777,3499 -176881,CCCC(NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.09909714,21587 -176882,Cc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.2874414,9381 -176901,CCCN(CCC)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.2746369,9976 -176911,O=C(O)C1Cc2ccccc2N2CCCC12,0,0.24727961,11400 -176936,CCOc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.8108701,403 -176946,CC1CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC(C)O1,0,0.2354639,12043 -176953,CC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,0,0.26558715,10446 -176972,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCC(=O)O)c(C)c3cc12,0,0.11019513,20872 -176973,COc1cccc2[nH]c3c(=O)[nH]cnc3c12,0,0.4167556,5226 -176974,CNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.4237487,5056 -176977,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12,0,0.42854893,4969 -176980,CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.25911197,10766 -176985,O=C(N[C@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0,0.3672972,6553 -176991,CCOc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1,0,0.82250595,346 -176994,Cc1cc(C)c(-c2cc(C(=O)Nc3cc(C)ccc3C)[nH]n2)c(O)c1,0,0.67074007,1375 -177025,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2,0,0.19809033,14407 -177054,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cccs1)CC2,0,0.25467435,10976 -177077,Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.38699517,6011 -177094,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.35050967,7105 -177105,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.52635026,3119 -177118,CC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12,0,0.76045966,691 -177120,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.38262746,6118 -177128,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09451875,21836 -177150,CCNC(=S)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.609925,2022 -177154,CCCOc1ccc(C(O)(CCN2CCCCC2)c2ccccc2OC)cc1,0,0.6101384,2014 -177159,CCN(CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.2735132,10035 -177165,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.07008994,22928 -177174,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.5133563,3341 -177175,COc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1,0,0.3245613,7927 -177193,OCCCNc1ncnc2scc(-c3ccc(Cl)cc3)c12,0,0.66629094,1424 -177205,CCCCN(CC)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.22558849,12665 -177210,CCOc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1,0,0.40748307,5447 -177241,CCCN(CCC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1,1,0.48290733,3892 -177257,COCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C,0,0.25626624,10915 -177272,COCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1,1,0.20897311,13681 -177318,CN(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.58950007,2265 -177327,CCOC(=O)N1CCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1,0,0.50375557,3500 -177328,COc1cc(OC)c(OC)cc1/C=C1/Cc2ccccc2C1=O,0,0.78537166,524 -177340,CCOc1ccc(CCNC(=O)C2CC=CCC2C(=O)OC(C)C)cc1OCC,0,0.17604914,15997 -177352,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.2746288,9977 -177353,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.20661686,13821 -177357,CCOc1ccc(CCNC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1OCC,0,0.2343151,12103 -177358,Cc1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12,0,0.35386384,7009 -177367,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1,0,0.5016755,3537 -177372,COc1ccc(Br)cc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.4997783,3575 -177394,Cc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.2808493,9687 -177416,COc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1,0,0.7415368,822 -177427,COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)ccc1O,0,0.44801414,4563 -177431,COc1ccc(NC(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cc1,0,0.50332683,3505 -177441,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.64071506,1665 -177444,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccc(Br)c1,0,0.4907225,3748 -177452,O=C(Oc1ccc(Br)cc1)c1cccnc1,0,0.26498288,10472 -177471,O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1,0,0.64078856,1664 -177480,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.36379912,6673 -177497,COc1cc(-c2noc(C)c2C(=O)NCCO)cc(OC)c1OC,0,0.29273698,9153 -177526,CCCCCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1,0,0.24360994,11605 -177573,N#CCCN1CCN(Cc2ccccc2)CCC1=O,0,0.1792123,15795 -177574,COc1cc(-c2c(-c3ccco3)noc2-c2ccccc2)cc(OC)c1OC,0,0.80642027,427 -177578,Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12,0,0.4729741,4064 -177579,CCn1cc(CCCC(=O)NCc2cccnc2)c2ccccc21,0,0.23485734,12075 -177588,CC(C)C[C@@H](CO)N1CCN(CCCc2ccccc2)CCC1=O,0,0.18581273,15302 -177611,CCOC(=O)c1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)cc1F,1,0.77352107,598 -177621,COc1cc(/C=N/Nc2ccnc(=O)[nH]2)ccc1O,0,0.580835,2374 -177659,O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCCCC1,0,0.37781143,6253 -177661,CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)SC1=S,0,0.8674957,175 -177674,CC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1,0,0.6138926,1972 -177676,COc1ccc(C(=O)CCC(=O)NCCc2ccccc2F)cc1,0,0.07454816,22759 -177689,CCN(CC)CC(O)CN1c2ccccc2Sc2ccccc21,0,0.45730954,4346 -177708,CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S,0,0.84942096,240 -177732,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc(C)cc2)cc1OC,0,0.17733565,15914 -177740,Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.76445323,664 -177749,CCOCCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.65081125,1559 -177752,CCCCN(CC)C(=O)c1cc2cc3ccc(Cl)cc3nc2o1,0,0.4857159,3846 -177755,COc1ccc(N2CCN(CCNC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1,0,0.29596952,9032 -177765,CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O,0,0.6027968,2101 -177766,Cc1oc2ccc(OCc3cccc(Cl)c3)cc2c1C(=O)O,0,0.50748855,3433 -177812,COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N,0,0.5748079,2455 -177814,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.20630002,13839 -177821,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1Cl,0,0.34503624,7258 -177902,CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O,0,0.3949079,5802 -177905,COc1ccc(OC)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,0,0.57882357,2410 -177906,COC(=O)N(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,0.29759094,8966 -177916,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2,0,0.45830083,4330 -177917,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCOC)cc21,0,0.16915426,16500 -177924,COc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.36342382,6683 -177941,CCN=C1S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)N1CC,0,0.7674464,640 -177994,Cc1ccc(C)c(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.4184782,5180 -178020,COc1c(C)cccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.24343334,11616 -178025,CCn1c(=O)c2cc(C(=O)NCC(OC)OC)sc2c2ccccc21,0,0.38433304,6075 -178027,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(C)c2C)cc1,0,0.1658499,16738 -178047,CN(C)N1C(N)=C(C#N)C(c2ccc(Cl)cc2)C2=C1CCCC2=O,0,0.4918598,3724 -178050,COc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2,0,0.5884344,2278 -178068,CC(=O)Nc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.16469899,16812 -178091,O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1,0,0.31264973,8389 -178113,COc1ccccc1N=Nc1ccc(O)c2ncccc12,0,0.74593705,794 -178114,O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1,0,0.2002706,14254 -178120,CN1CC(=O)Nc2ccc(Br)cc2C1=O,0,0.2903104,9238 -178153,C/C(=N/NC(=O)c1ccccn1)c1ccncc1,0,0.2927058,9155 -178200,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1,0,0.14246643,18567 -178201,O=C1CSC(=Nc2cccc([N+](=O)[O-])c2)N1,0,0.2986601,8926 -178221,CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(OC)c(O)c3)C(C(=O)OC)=C2)cc1,0,0.5149864,3306 -178224,Cn1c(CNc2ccc(O)cc2)nc2ccccc21,0,0.3979614,5717 -178230,CSc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.2415632,11725 -178259,O=C(O)c1ccccc1C(=O)c1cccc2ccccc12,0,0.21059397,13566 -178260,CN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21,0,0.59189624,2238 -178263,CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.5917953,2240 -178272,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1,0,0.2617833,10622 -178275,CC1CCc2cc(F)cc3c(O)c(C(=O)NCCN(C)C)c(=O)n1c23,0,0.27565548,9930 -178277,CCOc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C#N,0,0.33550352,7578 -178286,CC(C)(C)c1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.19376178,14719 -178289,O/N=C/Cc1[nH]c2ccccc2c1-c1ccccc1,0,0.64776176,1592 -178290,COc1ccc(Nc2c3c(nc4ccc(C)cc24)CCC3)cc1,0,0.82615435,328 -178291,CCCc1ccc(OCC(O)CN2CCN(C(=O)OCC)CC2)cc1,0,0.14237359,18571 -178295,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(N)cc1,0,0.6915108,1203 -178297,COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3)cc2c1,1,0.7269455,923 -178301,O=C(C1CCCN(Cc2ccccc2F)C1)N1CCCCC1,0,0.10028472,21521 -178304,CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.66922784,1389 -178307,COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1,0,0.5788831,2409 -178323,COc1cc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.08904726,22129 -178324,O=C(NCCCn1ccnc1)c1ccccc1Cl,0,0.19590873,14553 -178331,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2F)NC(=O)N1,0,0.2437103,11599 -178333,COc1cc(OC)cc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1,0,0.19098365,14926 -178350,CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.43221724,4892 -178361,COCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.12019502,20197 -178369,CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(Cl)cc3nc2o1,0,0.7041534,1109 -178380,CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.40317407,5555 -178386,CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.5260464,3125 -178394,CN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O,0,0.2592822,10757 -178439,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.39345226,5833 -178440,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc1OC,0,0.17243253,16273 -178447,COc1cccc(NC(=O)Nc2cccc(C)n2)c1,0,0.24040192,11781 -178461,CCOc1ccccc1NC(=O)C(=O)CC(=O)c1cccc(OC)c1,0,0.27027673,10216 -178473,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.378645,6231 -178485,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.16256823,16960 -178494,COc1ccc(N2CCN(CCNC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1,0,0.40962285,5402 -178497,CC(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.110214636,20870 -178498,O=S1(=O)N(Cc2ccccc2F)CCCN1Cc1c(F)cccc1Cl,0,0.23430526,12104 -178521,CNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.28617114,9436 -178524,COC(CN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)OC,0,0.14121473,18676 -178538,CCOc1ccc(N=CNc2ccc(OCC)cc2)cc1,0,0.5094082,3395 -178540,COc1cccc(C=O)c1OC(=O)N1CCOCC1,0,0.18278244,15538 -178552,O=C(/C=C/c1ccc(Cl)cc1)NCCCn1ccnc1,0,0.17085673,16391 -178554,N#CCCN(NC1=NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1Br,0,0.20305103,14054 -178558,CCOc1ccc(NC(=O)CCn2ccnc2)cc1,0,0.19612116,14536 -178576,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1,0,0.22610676,12634 -178585,CCOC(=O)CN1C(=O)N(c2ccccc2OC)S(=O)(=O)c2ccccc21,0,0.15419349,17643 -178599,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0,0.60707164,2054 -178602,C=CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=S)[nH]c2c1,0,0.38195333,6139 -178612,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1,0,0.19630395,14521 -178629,COC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.116426684,20450 -178630,COc1ccc(Cl)cc1S(=O)(=O)Nc1noc2ccccc12,0,0.38892752,5951 -178631,CCN(CCO)c1ncnc2onc(-c3ccc(F)cc3)c12,0,0.3601185,6785 -178635,COc1ccc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC,0,0.24536252,11525 -178670,COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.44336906,4654 -178681,O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccc(F)cc1Cl,0,0.80129725,452 -178685,CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1,0,0.39530286,5789 -178687,COc1ccc(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.33015662,7746 -178694,COc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1OC,0,0.09645269,21749 -178703,C=Cc1ccc(COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)cc1,0,0.4526328,4445 -178713,COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.50028193,3564 -178730,NS(=O)(=O)c1ccc(CCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.24593472,11492 -178762,COc1ccc(CCNC(=O)c2ccc3nc4cc(Cl)ccc4c(=O)n3c2)cc1OC,0,0.5360889,2965 -178763,COc1ccc(-c2oc(=O)n(C)c2-c2ccc(OC)cc2)cc1,0,0.6140612,1968 -178767,CCOc1ccc(NC(=S)N(CCOC)C2CCN(C(C)C)CC2)cc1,0,0.30616534,8626 -178777,CCOc1c(OC)cccc1C(=O)NCC1(c2ccccc2)CCCC1,1,0.34067655,7389 -178779,Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1,0,0.20979227,13620 -178781,O=c1ccc(-c2ccccc2)nn1Cc1ccc(F)cc1Cl,0,0.66820437,1397 -178782,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(C(C)C)cc2)cc1,0,0.26275522,10581 -178820,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccccc1,0,0.18189533,15611 -178827,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)c(OC)c1,0,0.15060668,17934 -178830,CSc1ncccc1C(=O)NCCc1ccccc1F,0,0.16030823,17142 -178836,COCCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.15715492,17403 -178837,COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(C)=O)CC2,0,0.26053265,10682 -178857,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.26200116,10611 -178889,COc1ccc(CNC(=O)c2cncc(Br)c2)cc1,0,0.24648042,11456 -178898,COc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.1703809,16422 -178906,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.17435294,16119 -178908,COc1ccccc1-n1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1,0,0.51974106,3232 -178911,COc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.32915428,7768 -178914,O=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.18580806,15303 -178918,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccccc1Cl,0,0.41750255,5208 -178960,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(C)c(F)c3)CC2)c1,0,0.48024562,3942 -178966,CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(OC)c(O)c1)NC2,0,0.7830375,539 -178971,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c1=O,0,0.3869625,6013 -178976,Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)C=NS2(=O)=O,0,0.44844353,4550 -178977,Cc1ccc(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)cc1,0,0.3623928,6709 -178992,CCc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.29551846,9050 -179007,C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.7828592,540 -179011,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(F)c(F)c1,0,0.14568172,18287 -179030,Cc1ccc(CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)cc1,0,0.27852356,9800 -179039,CC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.25394,11027 -179057,COc1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1,0,0.35970357,6798 -179069,C#CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.62397206,1842 -179090,COc1ccc(NC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1,0,0.7368575,858 -179091,Cc1cc(C(=O)Nc2ccc(Cl)cc2)on1,0,0.2235325,12806 -179097,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.48151723,3910 -179100,CCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.19097959,14927 -179103,CCOC(=O)c1cc(NC(=O)N(C(C)C)C2CCCCC2)c(C)nc1C,0,0.31769058,8181 -179108,Cc1cccc(C)c1OCC(=O)NCc1ccccc1,0,0.27236453,10099 -179109,CCc1cc2c(=O)oc(-c3ccc(Br)cc3)nc2s1,0,0.6433883,1642 -179113,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.34932497,7131 -179117,O=C(O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.12780112,19685 -179122,CCOCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.1167205,20434 -179129,COC(CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1)OC,0,0.07164996,22869 -179144,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1,0,0.19357067,14737 -179156,S=c1nc(NCc2cccc(Cl)c2)c2ccccc2[nH]1,0,0.7182479,1009 -179159,CCCS(=O)(=O)N1CCCC(C(=O)N2CCCCC2)C1,0,0.10229013,21391 -179176,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccs1,0,0.19746731,14450 -179190,CCNC(=O)CC1C(=O)N(c2cccc(C)c2)C(=O)N1CCC(C)C,0,0.11300772,20684 -179192,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O,0,0.09085894,22033 -179198,Cc1ccc(C)c(Oc2coc3cc(O)ccc3c2=O)c1,0,0.66300964,1446 -179210,NC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.1630818,16921 -179216,O=C(NCc1ccc(Cl)cc1)c1nccnc1CO,0,0.1602158,17153 -179219,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c2c1,0,0.53757846,2947 -179221,COc1ccc(Cl)cc1NC(=O)c1cc(C)no1,0,0.24950732,11287 -179223,CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.20597425,13859 -179229,CC(C)NC(=O)CCc1nc2cccnc2n1-c1ccccc1,0,0.22811338,12508 -179231,COc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(Cl)cc1,0,0.3573324,6880 -179236,CCc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.22644271,12618 -179253,COc1cccc2cc(CC(=O)c3ccccc3)c(=O)oc12,0,0.36942187,6494 -179257,COC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)C)N1,0,0.23531458,12050 -179279,COc1cc(NC(=O)CC(C)n2ccnc2)cc(OC)c1,0,0.16817312,16585 -179281,Cc1ccc(N=Nc2c(N)n[nH]c2N)cc1,0,0.33068243,7727 -179288,COc1ccc(/C=N/NC(=O)c2cccnc2)c2ccccc12,0,0.6416033,1656 -179289,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O,0,0.5215689,3200 -179303,COc1cc(CNC(=O)CCCC(=O)c2ccccc2)cc(OC)c1OC,0,0.1455561,18302 -179316,O=[N+]([O-])c1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12,0,0.8760908,145 -179351,Cc1cc(C)cc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.19231226,14834 -179366,COc1cccc(Nc2cc(C)c3ccccc3n2)c1,0,0.6550527,1523 -179393,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12,0,0.35957497,6804 -179396,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)c(OC)c1OC,0,0.20279577,14074 -179417,CCN(CC)C(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.11912925,20260 -179442,Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1C,0,0.23970152,11816 -179469,Cc1cccc(C)c1N1C(=O)CN(Cc2ccccc2)C1=S,0,0.37700558,6280 -179474,O=C(N/N=C/c1ccccn1)c1ccncc1,0,0.18371333,15469 -179530,Cc1cc(C)c(NC(=O)CN2CCCCCC2)c(C)c1,0,0.19253865,14814 -179532,COc1ccccc1NC(=O)CC(=O)c1cccc([N+](=O)[O-])c1,0,0.20256367,14088 -179535,COc1cc(C(CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.2972954,8978 -179539,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.5648504,2572 -179553,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)NC(C)(C)C,0,0.18406846,15437 -179564,CCOCCCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12,0,0.7266684,928 -179587,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.18627189,15263 -179592,CCOCCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.08805209,22192 -179602,O=C(O)CN1C(=O)/C(=C/c2ccccc2Cl)Oc2ccccc21,0,0.64799756,1587 -179608,Cc1ccc(CNC(=O)CCSCc2ccccc2C)cc1,0,0.26975334,10250 -179616,CCn1cc(CCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.31381857,8344 -179619,CCOCCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1,0,0.20880115,13687 -179620,COCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.12917443,19571 -179622,Cc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1,0,0.15086536,17916 -179629,CCc1cccc(C)c1NC(=O)CCOc1ccccc1,0,0.17521098,16059 -179637,CC(CCc1ccccc1)NC(=O)CCc1cn(C)c2ccccc12,0,0.2503508,11234 -179645,CCOc1cccc2cc(C(=O)NCc3ccccc3)c(=N)oc12,0,0.5961528,2181 -179652,Cc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1,0,0.4845201,3864 -179656,COc1ccc(CCNC(=O)C2CCC(=O)N2Cc2ccccc2Cl)cc1OC,0,0.1132586,20668 -179675,CCCN(CCC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.49267304,3712 -179696,CCCCNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.22153589,12922 -179712,Cc1ccc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c1,0,0.4397855,4724 -179714,COc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1OC,0,0.25160515,11159 -179720,CCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1,0,0.23623264,12009 -179725,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccc(F)c1,0,0.5822826,2356 -179736,CCN(c1cccc(C)c1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.2209662,12957 -179737,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,0,0.47774056,3977 -179738,O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2CO)c1,0,0.5299336,3062 -179753,O=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1,1,0.8165485,377 -179756,CC(C)C(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.11096464,20823 -179767,C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CCO)O2,0,0.500468,3559 -179769,Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)c(C)c1,0,0.5096901,3389 -179778,CCc1nc2ccc(C(=O)N3CCN(CC)CC3)cc2nc1CC,0,0.21229333,13452 -179779,Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1,0,0.47390792,4046 -179786,CCC(C)NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1,0,0.46114615,4285 -179791,O=C(O)c1ccc(N/N=C/c2cc(Br)cs2)cc1,0,0.5393052,2926 -179809,CCc1ccc(/C=C2/C(=O)NC(=O)N2C(C)=O)cc1,0,0.4849717,3860 -179828,COc1cc(C(C)=O)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.1663462,16712 -179843,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.2800305,9726 -179850,O=C(NC1CCN(c2ncccn2)CC1)c1c(F)cccc1F,0,0.101194225,21459 -179862,COc1cccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c1,0,0.24827546,11349 -179873,O=C(NC1CCN(c2ncccn2)CC1)c1cccc(F)c1,0,0.14917928,18026 -179886,C/C(=N/NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.31935784,8129 -179893,CCc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1,0,0.38351128,6097 -179894,COc1cc(/C=N/NS(=O)(=O)c2ccccc2)c(OC)c(OC)c1,0,0.31735596,8202 -179928,CCOc1ccccc1CNC(=O)CCc1cn(CC)c2ccccc12,0,0.34731543,7193 -179932,COc1cccc2c1O/C(=N\O)C(C(=O)Nc1ccc(C)cc1)C2,1,0.40384412,5534 -179940,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1,0,0.41638827,5237 -179943,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C)s1,0,0.18278019,15539 -179944,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)c1,0,0.17779799,15885 -179948,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(C)cc1,0,0.17431743,16124 -179962,COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O)OC,0,0.15605755,17501 -179971,O=C1CCC([N+](=O)[O-])C(c2ccccc2C(F)(F)F)N1,0,0.13437542,19197 -179978,CCCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.33298814,7656 -179983,FC(F)(F)c1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1,0,0.52154267,3202 -179987,Cc1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1,0,0.5498741,2773 -179995,COC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1,0,0.13819997,18904 -180016,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OCc1ccccc1,0,0.13183214,19383 -180024,CCc1nc(NC(=O)Cc2csc(C)n2)sc1C(=O)OC,0,0.11257116,20718 -180031,Cc1nc(CC(=O)Nc2nccs2)cs1,0,0.08041122,22554 -180043,O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(O)cc1,0,0.3228197,7981 -180059,Cc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O,0,0.26680216,10391 -180072,COc1ccc(C2=CSC3=NCCN23)cc1,0,0.32313854,7974 -180077,COc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.5806981,2375 -180090,COC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.06294879,23133 -180092,COc1ccc(CCNC(=O)c2ccc(Br)cc2)cc1,0,0.22478005,12719 -180093,COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.52083266,3214 -180096,CC(=O)n1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21,0,0.44689932,4591 -180117,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1Cl,0,0.63624513,1709 -180162,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccno1,0,0.2352003,12057 -180174,O=[N+]([O-])c1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1,0,0.6547242,1528 -180197,O=S(=O)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1,0,0.26628873,10412 -180219,COC(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1,0,0.1283184,19639 -180243,O=C(O)CC1(CC(=O)NCc2cccc(Cl)c2)CCCCC1,0,0.1945025,14661 -180258,O=C(O)CC1(CC(=O)NCc2ccc(F)cc2)CCCCC1,0,0.11531552,20533 -180273,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(C)=O,0,0.23063499,12356 -180280,CCn1cc(C(=O)NCCc2ccc(OC)cc2)c(=O)c2ccc(C)nc21,0,0.14458144,18384 -180288,Cc1ccc(Sc2ncccc2[N+](=O)[O-])cc1,0,0.44297323,4664 -180307,O=C(OCc1ccc(F)cc1)c1cc(=O)c2ccccc2o1,0,0.29950795,8883 -180309,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1,0,0.40286395,5560 -180338,COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.21172968,13481 -180352,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0,0.15432146,17633 -180371,O=C(O)C1Cc2ccccc2-c2ccccc2C1,0,0.37527245,6331 -180387,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.3190827,8141 -180391,C=CCNC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.34845316,7154 -180398,O=C(OC1CN2CCC1CC2)c1cccc([N+](=O)[O-])c1,0,0.15826446,17299 -180405,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1,0,0.29919356,8905 -180434,CCc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.27743542,9852 -180436,COCCNC(=O)CSc1ccccc1C(=O)NC1CCCc2ccccc21,0,0.11225397,20737 -180458,CN(C)C(CNC(=O)c1cc(Br)ccc1Cl)c1ccco1,0,0.31667164,8235 -180461,NC(=O)c1ccccc1NCC(=O)c1ccc(F)cc1,0,0.271254,10161 -180474,Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)C1CC2CCC1C2,0,0.25291625,11077 -180487,COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1,0,0.22967888,12417 -180494,O=C1NCCCCC1NS(=O)(=O)c1ccccc1,0,0.12524872,19855 -180503,CC1(C)CC(=O)N(c2cc(Cl)ccc2Cl)C(=O)C1,0,0.30274567,8759 -180505,O=C(Nc1ccc(F)cc1)c1ccc2ncsc2c1,0,0.4268137,5003 -180519,CC(NC(=O)CN(C)Cc1cccc(Cl)c1)c1ccccc1,0,0.28167054,9639 -180520,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccccc1,0,0.0798665,22588 -180534,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ccccc1O,0,0.09384137,21872 -180547,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.49366793,3694 -180554,O=C1CSC(=S)N1c1ccc(F)c(Cl)c1,0,0.4752397,4031 -180568,C=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.09007196,22075 -180586,CCCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CCC3,0,0.26402107,10520 -180598,CCc1ccc2[nH]c(C(=O)Nc3ccc(Br)c(C)n3)cc2c1,0,0.701572,1133 -180602,COc1ccc(NC(=O)CCCSc2ccccc2)cc1S(N)(=O)=O,0,0.18977985,15008 -180604,Cc1ccc2c(CN(C)Cc3cccc(Cl)c3)cc(=O)oc2c1C,1,0.60475886,2081 -180624,NC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12,0,0.30977196,8485 -180657,O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ncsc2c1,0,0.64731157,1598 -180682,N#CCc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.38360506,6093 -180689,O=C(N/N=C/c1cccc(O)c1)N/N=C/c1cccc(O)c1,0,0.65554744,1518 -180690,Cc1nc(NC(=O)c2cnccn2)ccc1Br,0,0.29095656,9212 -180701,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.20743868,13757 -180719,CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.27404392,10009 -180751,COc1ccc(CCN=C(C)c2cc(C)c(C)cc2O)cc1OC,0,0.4565986,4365 -180754,Cc1cc(C)c2cc(C(=O)Nc3ccc(C)c(F)c3)[nH]c2c1,0,0.63422775,1734 -180762,CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.35075384,7094 -180769,COc1ccc(N2C(=O)CC(C)(C)CC2=O)cc1OC,0,0.14076029,18709 -180775,O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1,0,0.43232888,4888 -180776,O=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1,0,0.24907663,11315 -180781,CC(C)N1CC(COc2ccc(Cl)cc2Cl)OC1=O,0,0.45305055,4438 -180799,O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1,0,0.25757957,10847 -180802,O=C(Nc1ccccc1F)c1cc(Cl)sc1Cl,0,0.68223,1267 -180805,Fc1ccc2nc(C(F)(F)F)cc(N3CCOCC3)c2c1,0,0.59388065,2213 -180813,O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.62199825,1871 -180817,Cc1cccc(NC(=O)NCC2CC2)c1,0,0.17008455,16445 -180825,CCOC(=O)c1ccc(C(=S)N2CCCC2)cc1,0,0.26146293,10641 -180878,COc1ccc(/C=N/OCc2ccccc2C#N)c(OC)c1,0,0.5529571,2728 -180884,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5401439,2916 -180896,COc1ccc(C2NC(c3ccc(OC)cc3)C(C)C(=O)C2C)cc1,0,0.45326167,4429 -180903,O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccccc1,0,0.26579824,10438 -180913,NC(=O)c1cn(C2CCCCC2)c2ccccc2c1=O,0,0.17230158,16279 -180914,O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1,0,0.38676345,6017 -180926,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OC)cc1,0,0.15341662,17711 -180929,Cc1onc(-c2ccccc2Cl)c1C(O)c1ccc(F)cc1,0,0.4845143,3865 -180935,Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1,0,0.4239886,5051 -180948,CCOCCOC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.37218195,6412 -180952,O=C1CNC(=S)N1Cc1cccc(Cl)c1,0,0.21692759,13198 -180957,CSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1,0,0.09977338,21548 -180959,CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14357656,18473 -180965,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,0,0.38769874,5990 -180974,Cc1c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.44498986,4617 -180981,O=C(NCC(O)c1ccccc1)c1cccs1,0,0.20037363,14246 -180985,COc1ccc2oc(C(=O)NCC(Cc3ccccc3)N(C)C)c(C)c2c1,0,0.5054697,3465 -180991,O=c1[nH]cnc2c1nnn2Cc1ccccc1,0,0.16089667,17095 -181036,CCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.3861219,6030 -181043,CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.29848847,8937 -181044,Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.4569188,4357 -181045,O=C(O)C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2ccccc2s1,0,0.72184604,974 -181049,CS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCSc3ccccc32)c1,0,0.25781336,10837 -181083,CCOC(=O)C1CCN(C(=O)c2cc3c(C)cc(C)cc3[nH]2)CC1,0,0.15802807,17319 -181085,OC(CNCc1cccs1)c1ccccc1,0,0.27112746,10169 -181087,Cc1cc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2ccccc2n1,0,0.7047449,1103 -181089,O=C(O)CSCC(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.28929302,9294 -181108,C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.2806004,9700 -181109,COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F,0,0.35498542,6960 -181126,Cc1ccc2c(CN(C)Cc3ccc(Cl)cc3Cl)cc(=O)oc2c1,0,0.8277682,323 -181145,NC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O,0,0.24120902,11741 -181155,COc1ccc(C(CNC(=O)c2cc(C)on2)N(C)C)cc1,0,0.20133775,14166 -181160,Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C,0,0.22370939,12791 -181179,Cc1cc(C)c2cc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1,0,0.6718585,1367 -181183,N#Cc1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O,1,0.72885853,915 -181226,O=C(Nc1ccccc1Br)c1cc(=O)c2ccccc2o1,0,0.4629335,4242 -181236,O=C(C1COc2ccccc2O1)N1CCN(Cc2ccc(Br)cc2F)CC1,0,0.31931978,8133 -181252,Cn1c(N)c(C(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.25939536,10743 -181264,COc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.6389564,1681 -181270,Cc1ccc2c(COC(=O)c3ccccc3F)cc(=O)oc2c1,0,0.41831288,5185 -181275,CCCC(=NC(C)CC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.3125146,8396 -181277,COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.43523973,4825 -181291,O=C(O)C1CCCN1C1=NS(=O)(=O)c2ccccc21,0,0.14582191,18274 -181303,COc1ccccc1OCC(=O)NC1CCCc2ccccc21,0,0.25254172,11103 -181304,CCOc1ccccc1OCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.15185767,17831 -181305,Cc1ccc(S(=O)(=O)Nc2ncnc3ccccc23)cc1,0,0.42333278,5061 -181306,CN1C2C(Br)CCCCN2c2ccc(F)cc2S1(=O)=O,0,0.27661982,9887 -181349,Cc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1C,0,0.602853,2099 -181351,N#C/C=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.46715167,4168 -181360,N#Cc1ccccc1COC(=O)c1cc(=O)c2ccccc2o1,0,0.26840293,10314 -181361,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(F)cc1,0,0.14770223,18136 -181368,N#Cc1ccc(NC(=O)CN2CCCCCC2)cc1Cl,0,0.2727638,10083 -181403,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1,0,0.21713577,13182 -181409,CNC(=O)C(C#N)(Cc1cc(C(C)=O)ccc1OC)Cc1cc(C(C)=O)ccc1OC,0,0.38822755,5973 -181410,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.16433197,16835 -181411,CCc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.09403773,21860 -181431,CSc1ncccc1C(=O)NC(C)CCc1ccccc1,0,0.21346132,13397 -181469,CN(CCOc1ccccc1)CC(O)COc1ccccc1,0,0.25998458,10712 -181501,O=C(OCC(=O)N1CCOCC1)c1cccc(F)c1,0,0.061181255,23179 -181512,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.13510813,19158 -181519,O=C(CCc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.15254866,17780 -181525,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1Br,0,0.38660607,6019 -181527,CSc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1[N+](=O)[O-],0,0.10049403,21498 -181532,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.13542753,19138 -181544,COc1ccc(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.06665714,23037 -181549,CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.20054919,14232 -181565,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.06449499,23094 -181576,NC(=O)C1CCCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.060112774,23213 -181577,O=C(CNc1cccc([N+](=O)[O-])c1)NCCCc1ccccc1,0,0.10338289,21318 -181580,CC(C)c1ccccc1OCC(O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.24608453,11476 -181586,Cc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1,0,0.55035764,2763 -181591,Cc1cc(C(=O)N/N=C/c2ccncc2)c2ccccc2n1,0,0.55626786,2691 -181615,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.12308597,19977 -181622,CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1,0,0.394015,5821 -181623,COc1cc(C(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.24018486,11791 -181625,CC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.19809987,14405 -181630,COc1cccc(C(O)c2nc3ccccc3n2C(C)C)c1OC,0,0.5490302,2784 -181631,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1F,0,0.17787534,15877 -181638,COC(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.22553402,12667 -181647,CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CC2CCC1C2,0,0.17879386,15816 -181649,Cc1cccc(/C=N/NC(=O)c2ccc(F)cc2)n1,0,0.44804305,4562 -181650,CNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.07417735,22774 -181655,COC(=O)c1ccc(CO/N=C/c2ccc(OC)cc2OC)cc1,0,0.53985035,2919 -181660,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccsc2)c1,0,0.10369343,21299 -181674,COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)c1,0,0.13429904,19204 -181676,COc1cc(Cl)c(C)cc1Nc1ncccn1,0,0.36105338,6755 -181688,N#Cc1ccccc1CSCCNC(=O)Cc1c(F)cccc1Cl,0,0.31368983,8349 -181695,COc1ccc(CC(=O)OCC(=O)N2CCCC(C)C2)cc1,0,0.040525597,23488 -181706,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)ccc2C)c1C,0,0.5039899,3494 -181710,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1,0,0.08725608,22225 -181713,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,0,0.13469818,19181 -181726,O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.21493763,13326 -181728,COc1ccc(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.15880491,17266 -181753,COC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.15324083,17726 -181796,COc1cc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC,0,0.5875268,2286 -181811,N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCCO2,0,0.29942328,8891 -181822,O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.89569354,93 -181826,O=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1,0,0.12547635,19844 -181837,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.24880955,11330 -181870,CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccccc2)cc1,0,0.14858808,18068 -181884,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,0,0.15928037,17214 -181897,CS(=O)(=O)Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.14287563,18525 -181909,CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.122161284,20039 -181929,Cc1cccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.1840589,15439 -181935,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1,0,0.15254362,17781 -181936,Cc1cc([N+](=O)[O-])ccc1NC(=O)OC1CCCCC1,0,0.21975027,13030 -181950,CC(=O)c1ccc(OCC(O)CN(C)CCOc2ccc(Br)cc2)cc1,0,0.36983833,6484 -181957,CCOc1c(Br)cc(C(=O)N2CCCN(C)CC2)cc1OC,0,0.22959636,12425 -181960,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccccc2)cc1,0,0.21645482,13235 -181977,O=C1Nc2ccccc2C1=Nc1cccc([N+](=O)[O-])c1,0,0.45805588,4334 -181983,COc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1,0,0.2654231,10453 -181989,CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3cccc(F)c3)n2)cc1,0,0.4891522,3776 -181998,COCC(C)NS(=O)(=O)c1ccc(C(=O)NCCCn2ccc3ccccc32)cc1,0,0.15897489,17249 -182002,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.17410213,16135 -182011,Cc1ccccc1C(=O)NC(C)C1CC2CCC1C2,0,0.30136183,8812 -182022,CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.35738063,6877 -182026,CC(Cc1n[nH]c(=S)n1N)c1ccccc1,0,0.1306426,19490 -182032,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)OC)c2)cc1,0,0.16876791,16527 -182036,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1c(F)cc(F)cc1Br,0,0.3273521,7831 -182043,O=C(O)c1ccc(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.4533987,4427 -182061,CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(C)cc1,0,0.4961202,3648 -182063,COc1ccccc1/C=N/OCc1ccc(C#N)cc1,0,0.37716636,6276 -182106,Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)cc1,0,0.1249896,19864 -182112,NC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,1,0.37513545,6334 -182130,CCOC(=O)C1CCN(CC(=O)N2CCc3ccccc32)CC1,0,0.14284912,18530 -182131,COc1ccc(C)cc1CN1C(=O)c2ccccc2C1=O,0,0.37051442,6461 -182148,Fc1ccccc1CNc1ncnc2sccc12,0,0.4486473,4542 -182156,COc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1,0,0.4801957,3944 -182162,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3OC)nc2c1,0,0.50531334,3470 -182167,O=C(c1cc(F)c(F)c(F)c1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4339372,4852 -182169,Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.6721571,1364 -182179,Cn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.28175455,9636 -182182,COc1cc(OC)cc(C(=O)OCC(=O)N2CCCC2)c1,0,0.09645454,21748 -182185,CCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC,0,0.17118767,16364 -182190,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc(Cl)cc1,0,0.11129272,20800 -182194,O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccn2)CC1,0,0.4768377,4001 -182213,COc1ccc(OCC(O)CNC(C)c2ccccc2)cc1,0,0.32863593,7782 -182230,CN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1,0,0.08973698,22093 -182237,O=C1c2ccccc2C(=O)N1Cc1ccccc1F,0,0.34739494,7192 -182249,CCCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1,1,0.26724085,10372 -182250,CC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O,0,0.15273283,17764 -182254,CCOc1ccc2oc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1,0,0.61353046,1973 -182256,CC(CNC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1,0,0.09262735,21943 -182261,CCOc1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.15572993,17522 -182295,O=C(OCC(=O)N1CCCC1)c1ccc(O)cc1,0,0.099047214,21588 -182348,Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.15681927,17431 -182357,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.13241169,19345 -182360,CC(C)(C)c1ccc(Cn2c(=O)cnc3ccccc32)cc1,1,0.53252923,3025 -182377,Cc1cccc(C(=O)OCC(=O)N2CCCC2)c1O,0,0.0854669,22303 -182415,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O,0,0.28340346,9555 -182418,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)Cc1ccc(OC)c(F)c1,0,0.16259052,16959 -182435,O=C(O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.25036472,11233 -182453,CN1C(=O)N(C)C(c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O,0,0.2925243,9160 -182458,Cc1cccc(NC(=O)c2cc[n+]([O-])cc2)c1C,0,0.20167583,14149 -182472,CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.078090966,22657 -182474,CC(C)(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.5909358,2252 -182478,CC(C)Cc1nnc(NC(=O)C2CCCC2)s1,0,0.16295606,16932 -182482,Cc1nc(N)sc1N=Nc1ccccc1C(F)(F)F,0,0.42511478,5031 -182556,Cc1ccc(NC(=O)NCC(c2ccccc2)N(C)C)cc1,0,0.28581876,9450 -182579,Cc1noc(C)c1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.4113279,5353 -182590,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2ccccc2)ccc1Cl,0,0.104623996,21230 -182592,CSc1ncccc1C(=O)NCc1ccccc1Cl,0,0.17434227,16121 -182594,Cc1ccc(C(=O)Nc2cc(C)nn2CCC#N)cc1,0,0.16344394,16899 -182607,Cc1ccccc1NC(=O)c1cc[n+]([O-])cc1,0,0.17608252,15996 -182625,COCCCn1c(-c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.42098823,5126 -182627,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])c1,0,0.14254391,18560 -182660,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(=O)[nH]c1,0,0.09567432,21787 -182682,Cc1ccccc1NC(=O)CC(=O)Nc1ccccc1C,0,0.18589644,15295 -182709,COP(=S)(OC)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.2858666,9446 -182714,COc1cccc(COCC(O)CN2CCC(C(N)=O)CC2)c1,0,0.10458098,21233 -182737,CNC(=O)c1sc(NCc2ccccc2OC)nc1C,0,0.36879915,6508 -182749,NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl,0,0.07350737,22797 -182758,CN(C)CC1CCCCC1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1,0,0.3428228,7323 -182765,COc1cc(NC(=O)CN(C)CCOc2ccccc2)c(C)cc1[N+](=O)[O-],0,0.19030364,14977 -182779,CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1,0,0.06491293,23077 -182780,Cc1ccc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.17662501,15964 -182784,O=C(N/N=C/c1ccc(O)c2ccccc12)c1cccnc1,0,0.65813744,1489 -182795,CN(C(=O)Nc1ccccc1)C1CCCc2ccccc21,0,0.250554,11219 -182803,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.14260407,18557 -182822,Cc1cc(C)c(C(=O)NCC2CCCO2)c(C)c1C(=O)NCC1CCCO1,0,0.18692164,15208 -182830,O=C(NNC(=O)C1CCCC1)c1ccccc1F,0,0.06682933,23030 -182832,O=C(OCC(=O)N1CCOCC1)c1ccccc1O,0,0.06897909,22962 -182839,O=S(=O)(c1ccc(F)c(F)c1)N1CCCc2ccccc21,0,0.30131662,8813 -182844,COc1ccc(/C(C)=N/Nc2nncc3ccccc23)cc1,0,0.4771566,3994 -182863,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccn2)nc1,0,0.17151773,16342 -182874,CC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.19501878,14616 -182885,COc1ccc(NC(=O)CCNC(=O)c2ccco2)c(OC)c1,0,0.06828051,22986 -182890,Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)o1,0,0.17466864,16090 -182892,O=C(NCCc1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1,0,0.4212359,5119 -182897,CC(NC(=O)Cc1ccsc1)c1ccc(F)cc1,0,0.17073654,16400 -182913,COc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1S(N)(=O)=O,0,0.08891257,22135 -182917,CCCN(S(=O)(=O)c1ccccc1F)S(=O)(=O)c1ccccc1Br,1,0.23229201,12233 -182923,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc2ccccc2o1,0,0.16422004,16843 -182926,FC(F)(F)c1ccccc1NC1=NCCCS1,0,0.26370236,10536 -182928,COc1ccc2c(c1)c(CC(=O)OC(C)C(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.37958428,6209 -182931,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1,0,0.3000248,8870 -182937,COCc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.3285081,7786 -182943,CC(C)Cc1cc(C(C)(C)C)ccc1OC(=S)N(C)C,0,0.3620761,6721 -182966,COC(=O)[C@H](Cc1ccccc1)[C@@H](C)OS(N)(=O)=O,0,0.12960508,19547 -182986,O=C1Cc2ccccc2C(=O)N1c1ccc(F)cc1Cl,0,0.51000863,3385 -183017,O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.14041403,18737 -183028,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl,0,0.48592255,3835 -183035,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)on2)ccc1Cl,0,0.2554808,10952 -183042,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccn(C)n2)cc1,0,0.11016201,20878 -183049,Cc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(N)=O,0,0.23580594,12029 -183055,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.15993732,17171 -183063,CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)OC2CCCCC21,0,0.18390529,15450 -183081,CCC1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1,0,0.19680409,14483 -183105,O=C(/C=C/c1cccc(F)c1)NCCCn1ccnc1,0,0.11303403,20682 -183107,CC(=O)CCCC(NS(=O)(=O)CCC(Cl)(Cl)Cl)c1ccccc1,0,0.3395767,7425 -183140,CC(C(=O)Nc1ccccc1)N(C)Cc1cccs1,0,0.18152842,15638 -183153,Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)s1,0,0.10983613,20893 -183154,CC(=O)C(C)Sc1nnc(-c2ccccc2F)n1C1CC1,0,0.08389944,22380 -183157,COc1cccc(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1,0,0.27456656,9983 -183195,COc1ccc(CCNC(=O)Cc2cccc(C(F)(F)F)c2)cc1OC,0,0.23863564,11873 -183198,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-],0,0.24722812,11405 -183223,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1,0,0.429417,4950 -183229,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.16710362,16653 -183245,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1,0,0.30871016,8529 -183285,C=CC[n+]1c(/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc2ccccc21,0,0.57211757,2494 -183299,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ccccc1,0,0.08112714,22518 -183301,COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.44312352,4659 -183321,COc1cc(OC)cc(C(=O)NCC(=O)NC(C)CCc2ccccc2)c1,0,0.10773332,21037 -183327,O=C(CCCNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1,0,0.12583011,19819 -183335,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(CO)cc1,0,0.3765014,6293 -183344,NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)s1,0,0.1592087,17224 -183372,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc3c2=O)cc1,0,0.33126986,7711 -183373,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)ccc1Cl,1,0.41395387,5295 -183406,O=S(=O)(NCC1CCCO1)c1ccccc1F,0,0.11550285,20516 -183407,CCCCn1c(-c2ccc(Br)cc2F)nc2c1c(=O)[nH]c(=O)n2CC(C)C,1,0.3677413,6538 -183414,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.23978399,11809 -183415,CCC(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.28009894,9721 -183419,O=C(NCCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.28212014,9616 -183422,Cc1csc(NC(=O)c2ccc(Cl)nc2)n1,0,0.27891427,9777 -183429,CCOc1ccccc1N1CCN(CC(O)COCc2cccs2)CC1,0,0.32161587,8035 -183452,O=C(Cc1ccc(Br)cc1)NC1CCCc2ccccc21,0,0.3764293,6296 -183470,COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O,0,0.4980379,3607 -183492,COc1ccc(C(C)=O)cc1COC(=O)c1cc(=O)c2ccccc2o1,0,0.2427815,11652 -183499,Cc1ccccc1-c1cn(-c2ccccc2)c(=S)[nH]1,0,0.54760003,2800 -183511,O=S(=O)(c1ccc2ccccc2c1)N1CCN(CCO)CC1,0,0.24805151,11361 -183513,COc1ccc(CN(C)Cc2c(O)ccc3ccccc23)cc1,0,0.6720767,1366 -183519,O=Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.44856122,4546 -183523,COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1,0,0.17440136,16111 -183535,O=C(Cn1c(CCCO)nc2ccccc21)Nc1ccccc1-c1ccccc1,0,0.77727145,575 -183553,O=C(O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,0,0.14964728,17999 -183564,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1F,0,0.3590169,6818 -183598,COc1ccc(CN2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)cc1OC,0,0.3450826,7254 -183621,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.49706924,3628 -183643,CN(Cc1nc2ccccc2s1)C(=O)c1ccc(F)cc1,0,0.40578467,5488 -183657,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1OC,0,0.4345669,4838 -183670,CN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.28165638,9642 -183674,CCCCN(C(=O)c1cccc(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.13162038,19407 -183675,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Cl)c1Cl,0,0.16114311,17080 -183690,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.085673116,22294 -183695,O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20821348,13717 -183699,CSc1ccc(CN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.33696097,7528 -183701,Cn1ccnc1C(OC(=O)c1ccc(Cl)cc1)C(F)(F)F,0,0.29492587,9074 -183710,COc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1,0,0.4065194,5473 -183720,Cc1ccccc1CN(C)CCS(=O)(=O)c1cc(Cl)ccc1Cl,1,0.63851064,1692 -183735,O=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1,0,0.2586894,10792 -183750,O=C(CC(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.28652945,9415 -183754,Cc1csc(NC(=O)c2ccc(Br)s2)n1,0,0.39334363,5836 -183771,CC(C)CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13381808,19241 -183772,COc1ccccc1C1N=C(c2ccccc2C)NO1,0,0.52489173,3143 -183780,CC(C)C(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.22916242,12453 -183793,COC(=O)C(=O)C/C(=N/Nc1ncnc2ccccc12)c1ccc(Cl)cc1,0,0.4623789,4258 -183795,CC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.107974544,21013 -183803,O=[N+]([O-])c1ncccc1OCc1ccc(Cl)c(Cl)c1,0,0.5364325,2961 -183811,CC1CC(C)CN(C(=O)Cn2nnc(-c3ccccc3)n2)C1,0,0.14104767,18687 -183821,O=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)[nH]n2)c1,0,0.7587162,702 -183823,COc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O,0,0.57822555,2418 -183830,O=C(CN1CCOCC1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.15673578,17439 -183841,CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC1,0,0.23811628,11901 -183846,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.081004426,22522 -183856,Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)c1,0,0.120298445,20184 -183880,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)Cc1ccc(OC)cc1OC,0,0.1434728,18484 -183912,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)cc(OC)c2)C1=O,0,0.17931229,15787 -183915,CNC(=S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1,0,0.42607418,5021 -183937,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.21707612,13186 -183942,CCOc1ccc(S(=O)(=O)Nc2ccc(OC)nc2)cc1,0,0.3238401,7947 -183945,COc1ccccc1CCNC(=O)C1(C)CC1(Cl)Cl,0,0.1750756,16065 -183948,COc1ccccc1CNC(=O)COc1cccnc1[N+](=O)[O-],0,0.20849645,13705 -183958,Cc1ccc(C)c(OCC(O)CN2CCc3ccccc3C2)c1C,0,0.4937146,3692 -183971,O=C(OCc1cccc(C(F)(F)F)c1)c1ccc[nH]c1=O,0,0.25414315,11018 -183976,C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.34028462,7402 -183982,CN(Cc1ccccc1Cl)C(=O)c1cc2ccccc2o1,0,0.42203817,5094 -184003,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCCCC2)cc1,0,0.17021596,16434 -184006,O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.32132176,8047 -184008,CCCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.14440684,18399 -184011,O=C1CSC(=S)N1/N=C/c1cccc(C(F)(F)F)c1,0,0.51735604,3272 -184023,CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(F)cc1,0,0.08951614,22102 -184035,COc1ccc(Cl)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.21407822,13365 -184037,COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1,0,0.5128671,3346 -184068,N#Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.03720629,23511 -184069,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.15129687,17885 -184084,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(Cl)c1,0,0.2693024,10273 -184085,CCCn1c(SCC(=O)NC(C)C)nc2sc3c(c2c1=O)CCC3,0,0.40467885,5513 -184090,CC(=O)c1ccccc1NC(=O)CCNC(=O)c1ccco1,0,0.082770005,22442 -184097,COc1ccc(OC)c(-c2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)c1,0,0.7036612,1114 -184102,Cc1ccc(CNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.1617874,17040 -184104,N#CC1(P(=O)(c2ccccc2)c2ccccc2)CCCC1,0,0.43248764,4883 -184118,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncn[nH]1,0,0.19900382,14342 -184125,Cc1ccccc1C(=O)NC(=S)N(CCO)Cc1ccccc1,0,0.23181075,12269 -184131,CN(C)C(CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1,0,0.38142395,6154 -184147,COc1cc(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC,0,0.20960334,13632 -184161,CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1,0,0.2603342,10691 -184163,CN(CCOc1ccccc1)CC(=O)Nc1cccc(C#N)c1,0,0.10530866,21185 -184177,COc1ccc(OCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.15869945,17272 -184182,O=C(CC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.12816906,19648 -184220,CCOc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.11613071,20470 -184232,N#C/C(=C\c1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.30561888,8642 -184249,COc1ccccc1CNC(=O)c1sccc1-c1ccccc1,0,0.33729357,7515 -184258,COc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1,0,0.38600636,6037 -184281,Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1C,0,0.110835336,20831 -184287,O=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl,0,0.23012206,12390 -184303,Cc1cccn2c(NC(=O)c3ccccc3F)c(-c3ccccc3)nc12,0,0.7079922,1079 -184304,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)n2)c1,0,0.7414811,824 -184305,CN(C)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.1041848,21263 -184307,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.06635562,23043 -184310,C=CCOc1ccc(CN(C)CC(O)COc2ccc(CCC(C)=O)cc2)cc1,0,0.49970716,3576 -184315,CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1,0,0.24284907,11650 -184324,COc1ccc(C(C)=O)cc1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.42836016,4975 -184326,COc1ccc(CNC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.26969787,10252 -184336,CCCCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.08748567,22217 -184347,CC(C(=O)NCc1ccccc1Cl)N1C(=O)c2ccccc2C1=O,0,0.1911894,14910 -184348,O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.110732235,20836 -184358,OCc1ccccc1N=Cc1cccnc1,0,0.27426934,10002 -184365,COc1ccc(CNc2ncnc3sccc23)cc1OC,0,0.5208825,3211 -184372,NS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2cccs2)c1,0,0.14272353,18546 -184380,Cc1ccccc1NCCC(=O)Nc1ccc(Cl)cc1,0,0.3455492,7238 -184404,COc1ccc2nc(C)cc(NCc3cccc(C(F)(F)F)c3)c2c1,1,0.79743737,468 -184436,O=C(CSc1ncn[nH]1)NCc1ccccc1Cl,0,0.15086357,17917 -184439,N#Cc1nc(-c2ccccc2)oc1N1CCC(C(N)=O)CC1,0,0.1869046,15209 -184445,CNC(=O)c1cccc(NC(=O)c2ccccc2OCc2ccccc2)c1,0,0.39492875,5801 -184470,O=C(NCc1ccc(F)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.68246293,1265 -184478,COc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1,0,0.18988219,15002 -184481,COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(C)=O)CC2,0,0.49429294,3683 -184487,COc1ccc(NCc2nnc(-c3ccccc3)o2)cc1,0,0.21964088,13036 -184488,CC1CCN(CC(=O)N2CCc3ccccc32)CC1,0,0.2931472,9137 -184492,CCOc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1OCC,0,0.06687668,23029 -184503,O=C(CC1CCCC1)Nc1ccc(Br)cc1,0,0.23928982,11838 -184516,CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.3266258,7851 -184517,CN(C)N=C1c2cc(S(=O)(=O)N(C)C)ccc2-c2ccc(S(=O)(=O)N(C)C)cc21,0,0.53640634,2962 -184556,CCOC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.26137716,10647 -184558,CN1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,0,0.33554977,7573 -184561,CCC(=O)c1ccc(OCC(O)Cn2nc(C)cc2C)cc1,0,0.20125253,14175 -184568,NC(=S)N/N=C/c1ccccc1OC(=O)/C=C/c1ccccc1,0,0.42149723,5109 -184575,CCOC(=O)C1CCN(CC(O)COCc2ccc(Cl)cc2)CC1,0,0.2661,10421 -184577,CN(C)C(CNc1ncccn1)c1ccccc1,0,0.2596501,10728 -184597,O=C(CNC(=O)c1ccccc1C(F)(F)F)N/N=C/c1cccs1,0,0.1775182,15903 -184609,CC(=O)c1ccccc1OCC(O)CNC1CCCC1,0,0.18133396,15651 -184626,CCCC(=O)N(CCN1CCOCC1)c1nc2c(OC)ccc(C)c2s1,0,0.32817766,7804 -184630,Cc1csc(NC(=O)c2sccc2C)n1,0,0.24947494,11292 -184634,CC(C)(C)C(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.35541642,6941 -184653,CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,0,0.2551549,10964 -184655,Cc1ccsc1C(=O)NCc1ccc(F)cc1,0,0.19848192,14378 -184701,Cc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C,0,0.3953133,5788 -184703,COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1,0,0.48078132,3933 -184707,COc1ccc(COCC(O)CN2CCCCC2)cc1OC,0,0.16086724,17097 -184716,O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1F,0,0.3994379,5674 -184726,N#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.3486061,7146 -184728,COc1ccccc1C(=O)NCC(=O)NCCc1ccc(Cl)cc1,0,0.12199369,20059 -184731,CCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.31801465,8174 -184751,N#Cc1ccc(COC(=O)c2cccnc2Cl)cc1,0,0.18339509,15495 -184766,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O,0,0.1555107,17536 -184784,CC1CCN(c2ccc(-c3ccc(NC(=O)C(F)(F)F)cc3)nn2)CC1,0,0.40407175,5524 -184785,Cc1cc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2cc1C,0,0.16900633,16512 -184787,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CCc3ccccc3)cc12,0,0.15280183,17757 -184790,Cc1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.083038926,22422 -184793,COc1ccc(C(CNC(=O)Cc2cccs2)N(C)C)cc1,0,0.19584134,14561 -184798,O=C(O)CSCC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.1254173,19848 -184805,CCCN1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C(N)=O)C1,0,0.58374697,2337 -184827,Brc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.6211231,1880 -184828,Cc1ccc(CCC(=O)Nc2ccc(C#N)cc2)o1,0,0.16762038,16616 -184831,CCOC(=O)c1sc(=NC(=O)c2ccc(Br)cc2)n(C)c1C,0,0.41219303,5332 -184841,CCCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.102381565,21383 -184861,CCOC(=O)C1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.062553555,23141 -184875,CCOc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1,0,0.7803635,556 -184879,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccccc1,0,0.2790566,9772 -184884,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(OC)cc(OC)c1,0,0.09684619,21722 -184896,O=C(NCCc1ccc(Cl)cc1Cl)c1cncc(Br)c1,0,0.4481335,4561 -184924,Cc1nc2ccccc2n1CC(O)c1ccccc1,0,0.22684838,12588 -184939,Cc1cc2oc(=O)cc(CN(C)Cc3cccc(F)c3)c2cc1C,0,0.6680018,1401 -184941,COc1ccc(NC2=NCCCS2)cc1OC,0,0.2121829,13460 -184955,COc1cccc(CC(=O)Nc2ncc(C)s2)c1,0,0.301025,8820 -184956,CCN(CC)c1nc2ccccc2n(Cc2cccc(OC)c2)c1=O,0,0.61590576,1939 -184962,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.4069936,5460 -184966,CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.1934336,14747 -185003,Cc1ccc(CNC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.28633317,9424 -185008,CCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OCC,0,0.4398904,4722 -185010,CC1CCCCN1CC(O)COCc1ccc(Cl)cc1,0,0.2315117,12290 -185013,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.28549218,9464 -185018,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1,0,0.28169212,9638 -185022,COc1cc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.7727256,601 -185049,COC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.1822342,15583 -185059,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc(C(F)(F)F)cc1,0,0.16216998,17002 -185063,COc1ccccc1CNC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.12549716,19843 -185064,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.20438813,13959 -185091,O=C(Cc1c(Cl)cccc1Cl)NC1CC1,0,0.2035249,14022 -185094,CON(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.10610273,21133 -185118,Cc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.19680287,14484 -185144,CC(=O)c1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.114279784,20606 -185156,NC(=O)c1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.12391167,19934 -185158,N#Cc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccccc2)cc1,0,0.25241148,11113 -185166,COc1ccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)cc1,0,0.8017859,448 -185167,C=CCc1ccccc1OCC(O)CNC1CCCC1,0,0.15746793,17379 -185177,N#CCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.06595332,23055 -185192,Cc1ccc(SCC(=O)NNC(=O)c2ccccc2)c(C)c1,0,0.15683149,17430 -185195,O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.61396414,1970 -185220,CC(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.18699324,15205 -185230,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Cl)cc1,0,0.29718304,8981 -185252,Cc1nc2ccccc2cc1C(=O)N(C)Cc1ccccc1,0,0.40971923,5398 -185267,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2C)o1,0,0.31084839,8455 -185273,O=C(CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1)Nc1ccc(F)cc1,0,0.45497102,4397 -185274,Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12,0,0.54086345,2902 -185280,CC1(C)CC(O)CC(C)(C)N1CC(O)COCc1ccccc1,0,0.34347335,7307 -185304,c1ccc(C2CSc3ccccc3N2)cc1,0,0.38205105,6134 -185323,CC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1,0,0.59087706,2254 -185342,CCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.5195515,3237 -185355,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.09309993,21914 -185356,NS(=O)(=O)c1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1,0,0.52532,3136 -185374,CN(Cc1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1,0,0.41057295,5373 -185375,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3)c2cc1C(C)C,1,0.7220539,969 -185388,CCCC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.14016224,18754 -185394,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(CC)C2,0,0.43015626,4935 -185408,CCSc1nnc2ccc(-c3ccc(C)cc3)nn12,0,0.22219072,12884 -185433,CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(Cl)cc2s1,0,0.83426225,291 -185434,COCCNc1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.4275372,4990 -185468,CCCOc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.52448446,3150 -185475,COc1cc(NC(=O)CN2CCCCCC2)cc(OC)c1,0,0.19699141,14475 -185485,Cc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1,0,0.07057797,22907 -185501,CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.16236883,16975 -185503,Cc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1C,0,0.2195054,13041 -185513,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cc2ccccc2o1,0,0.10771998,21039 -185522,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)NCC2,0,0.5114864,3358 -185531,C=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.5646552,2576 -185548,COc1cc(CC(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.16618842,16719 -185558,Cc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.21200947,13469 -185563,O=C(NCc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.3092052,8507 -185571,COc1ccc(CCNC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.08356912,22395 -185586,COc1ccccc1CNC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.11260603,20715 -185593,CCOCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.23409207,12117 -185600,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-],0,0.29292366,9148 -185622,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2cccnc2)c2ccccc21,0,0.08715259,22230 -185637,CCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.20124432,14176 -185666,COC(=O)c1cccc(NC(=O)Cc2ccsc2)c1,0,0.14980534,17988 -185677,O=C(CBr)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.1963412,14516 -185688,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10603215,21139 -185689,COc1ccc(Cl)cc1C(=O)NCC1(N(C)C)CCCCC1,0,0.23313424,12173 -185710,COc1ccnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C,0,0.28695706,9402 -185714,CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1,0,0.6067662,2060 -185763,COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)NCC2,0,0.47613683,4014 -185764,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OCC,0,0.14272548,18544 -185784,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc21,0,0.12199667,20058 -185789,CCN(c1cccc(C)c1)S(=O)(=O)c1cn(CC(=O)OC)c2ccc([N+](=O)[O-])cc12,0,0.41543,5265 -185803,CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.6746046,1344 -185805,CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.66643846,1420 -185809,COc1ccc(/C=N/N2C(C)CCCC2C)cc1OC,0,0.22934102,12439 -185815,Cc1ccc(SCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1,0,0.33161214,7696 -185819,COc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1OC,0,0.22446334,12748 -185834,N#Cc1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.1702629,16429 -185849,Cc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1,0,0.38389802,6086 -185858,Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc21,0,0.44907385,4531 -185860,COc1ccccc1CNC(=O)CCC(=O)N1CC(C)Sc2ccccc21,0,0.1319521,19369 -185863,CCOC(=O)C1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,0,0.29929823,8901 -185868,Cn1ncc2c(Nc3cccc([N+](=O)[O-])c3)ncnc21,0,0.4339917,4851 -185908,CCOC(CNC(=O)C(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1)OCC,0,0.2291418,12456 -185917,CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.06800419,22996 -185918,CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21,0,0.30585137,8633 -185924,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(CC(C)C)cc3)nc2n1,0,0.14586882,18272 -185926,COc1ccc(Nc2ncnc3sccc23)cc1OC,0,0.4297795,4942 -185949,Cc1c(O)ccc2c(CN3CCOCC3)cc(=O)oc12,0,0.2258529,12651 -185955,COC(=O)C(C)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.55968934,2636 -185975,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1,0,0.6636007,1442 -186000,CC(=O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.33778438,7502 -186006,COc1ccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c(OC)c1,0,0.4811732,3917 -186009,CCCNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.063414045,23124 -186030,Cc1cc(C)n2nc(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)nc2n1,0,0.2411514,11746 -186032,CC(NCC(O)COc1ccc(Br)cc1)c1ccccc1,0,0.39160222,5881 -186038,COc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1,0,0.35440454,6986 -186047,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCCc1ccccc1,0,0.05618168,23300 -186050,CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1,0,0.2471255,11409 -186053,CCOc1ccc(CNC(=O)c2ccc3c(c2)N(CC)CCS3)cc1,0,0.30695093,8601 -186063,COc1ccc(C)cc1NC(=O)C(NCC(O)c1ccccc1)c1ccccc1,0,0.34098366,7377 -186065,COc1ccc(CCC(=O)NC2CCC(C)CC2)cc1,0,0.13102616,19451 -186076,C=CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.36301932,6696 -186099,COc1ccc(OC)c(C(=O)NC2CCSc3ccccc32)c1,0,0.38878334,5955 -186114,Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1,0,0.24211778,11685 -186115,NC(=O)CCN1CCC(c2nc3ccccc3s2)CC1,0,0.30643538,8616 -186116,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.19223326,14849 -186123,CC1CCC(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.06806805,22993 -186133,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(C(N)=O)Oc2ccccc21,0,0.1768819,15949 -186134,O=C(O)c1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.09483962,21820 -186144,COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1OC,0,0.16510798,16782 -186176,Cc1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1Cc1ccccc1,0,0.32645655,7857 -186190,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.14223325,18586 -186199,O=C(NC1CCCC1)C(c1ccccn1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.18178135,15623 -186203,O=C(Nc1ccccc1F)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.0694953,22945 -186212,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCOCC2)C1=O,0,0.05654937,23291 -186220,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.22890921,12476 -186224,COc1cc2c(cc1OC)C(c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)c1ccco1)CC2,0,0.63027847,1774 -186228,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl,0,0.16313305,16919 -186257,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1OC,0,0.23313284,12174 -186259,O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1,0,0.13403143,19220 -186264,COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.038915407,23501 -186271,CC(=O)c1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.14715102,18175 -186281,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.21244611,13445 -186300,Cc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.10691164,21071 -186309,COc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1,0,0.2537481,11037 -186312,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccc(F)cc1,0,0.20732959,13772 -186315,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.2545377,10993 -186320,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14385667,18451 -186322,CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.17839158,15845 -186328,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccccc2)cc1,0,0.23795623,11917 -186329,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.0665734,23038 -186339,O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.107447326,21049 -186344,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.13875027,18859 -186345,O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NC1CCCC1,0,0.14285527,18529 -186346,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)c(OC)c1,0,0.12240575,20026 -186369,CC(Sc1ccc([N+](=O)[O-])cn1)C(=O)Nc1nccs1,0,0.1428476,18531 -186382,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.15814283,17309 -186395,Cc1cccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)c1C,0,0.13230576,19354 -186399,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(F)cc1F,0,0.16279082,16949 -186412,CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C,0,0.16222414,16996 -186414,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.2713606,10154 -186415,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1C,0,0.4072854,5456 -186420,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.12163803,20098 -186425,C=CCN1C(=O)C2C(C(=O)NC3CCCC3)C3C=CC2(O3)C1C(=O)NC1CCCC1,0,0.22197497,12894 -186428,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1,0,0.16502935,16793 -186432,O=C(NCc1ccc(F)cc1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.26994944,10238 -186464,COc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.25990143,10717 -186477,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.12984172,19535 -186483,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.11324583,20669 -186490,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.13381292,19242 -186492,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1ccccn1)c1ccccc1,0,0.2513402,11174 -186501,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)cc1,0,0.11444088,20590 -186510,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2)o1,0,0.278506,9801 -186547,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(C(=O)O)cc1,0,0.124649115,19886 -186559,CCCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C)s1,0,0.117275245,20400 -186567,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1C,0,0.16930556,16490 -186569,O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2O/C1=N\O,0,0.38855055,5960 -186577,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc1C,0,0.15339798,17713 -186585,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCn1ccnc1,0,0.0933518,21898 -186593,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC,0,0.3550617,6955 -186598,Cc1cccn2c(=O)c(C=O)c(Nc3ccc(S(N)(=O)=O)cc3)nc12,0,0.5342289,2996 -186605,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.10414475,21268 -186619,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,0,0.22476247,12720 -186633,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,0,0.08113201,22516 -186689,O=C(NC1CCCCC1)c1ccc2c(c1)OCCO2,0,0.1732638,16202 -186702,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1,0,0.10380879,21291 -186707,COCC(C)(C)COS(N)(=O)=O,0,0.2421651,11684 -186714,O=C(NCCNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.24430907,11571 -186723,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.14707384,18183 -186745,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.26758525,10355 -186760,Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c1,0,0.15924169,17220 -186788,CC(NC(=O)c1ccco1)c1nc(-c2ccccc2Cl)no1,0,0.3029359,8749 -186804,CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1,0,0.13571957,19111 -186813,Cn1c(=O)cc(Nc2ccc(Cl)cc2)[nH]c1=O,0,0.43582582,4813 -186818,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccco2)cc1,0,0.08113201,22517 -186836,CC(=O)Nc1cccc(C(=O)N/N=C/c2cccc(C)n2)c1,0,0.39550093,5783 -186846,Cc1ccccc1Cn1c(-c2ccc(=O)[nH]c2)nc2ccccc21,0,0.67185754,1368 -186849,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1,0,0.4474442,4585 -186852,O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)c2cccs2)CC1,0,0.17995362,15743 -186900,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1OC,0,0.09863125,21619 -186903,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Br)cc1,0,0.31679276,8230 -186925,CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.16296028,16931 -186930,O=C(Cn1cncn1)c1ccc(Cl)cc1,0,0.23026302,12377 -186946,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccncc1,0,0.056404676,23293 -186962,COc1cccc(C(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)c1,0,0.5998083,2133 -186964,NNC(=O)COc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.52936345,3079 -186965,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(C)cc(C)cc2C)C1=O,0,0.2280215,12515 -186970,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.08299721,22424 -186982,Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.10910951,20934 -186983,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.20051071,14234 -187024,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1,0,0.50812477,3422 -187030,O=C(NC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.2225444,12865 -187037,Cn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2C)n(C)c1=O,0,0.11811185,20347 -187042,COCc1cc(C)n(CC(=O)NCC2CCCO2)c(=O)c1C#N,0,0.16197427,17019 -187048,COc1ccc(CCNC(=O)c2ccc(COc3ccccc3OC)o2)cc1,0,0.51553726,3296 -187050,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.28760484,9367 -187052,CCCCN(C)CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12,0,0.48528048,3858 -187057,O=[N+]([O-])c1ccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)cc1,0,0.85961616,205 -187077,Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)c(=Nc3cccc(C(N)=O)c3)oc12,0,0.68693876,1232 -187082,CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.3212795,8050 -187104,COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(OC)c1,0,0.24206585,11690 -187111,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc([N+](=O)[O-])c1O,0,0.4869957,3823 -187129,CCOC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.3173133,8203 -187134,O=C1CN(c2ccc(F)cc2)C(=S)N1c1ccccc1,0,0.39859095,5702 -187148,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.62586534,1820 -187150,NCCc1nc2ccc(Cc3ccc4nc(CCN)[nH]c4c3)cc2[nH]1,0,0.71934086,1003 -187151,COc1ccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)cc1,0,0.65030277,1567 -187155,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.20852241,13704 -187159,CCn1cc(C(=O)NCCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.13100007,19457 -187179,COc1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.29936606,8894 -187185,CC(C)c1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.66107106,1463 -187203,Cc1ccc(-n2nc(C(=O)NN)c(C)c(C#N)c2=O)cc1Cl,0,0.31776643,8180 -187206,CCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21,0,0.2070093,13789 -187215,NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21,0,0.19156235,14891 -187219,COc1cccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc12,0,0.35035074,7106 -187222,COC(=O)c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.44707412,4589 -187227,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.07834449,22646 -187230,NC(=O)c1cccc(NC(=O)CCCCC(=O)Nc2cccc(C(N)=O)c2)c1,0,0.15744081,17382 -187242,CSc1ccc(CNCc2ccc3c(c2)OCO3)cc1,0,0.42255464,5080 -187243,O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21,0,0.60016114,2128 -187268,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1Cl,0,0.33583617,7561 -187273,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.4928624,3708 -187311,COCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.4163572,5239 -187325,CCC(C)NC(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.11999227,20208 -187331,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccc(C(C)(C)C)cc1)C2,0,0.48188555,3906 -187342,COc1cc(CN2CCN(Cc3ccco3)CC2)cc(OC)c1,0,0.37212268,6417 -187356,CSc1ncc(C(=O)Nc2ccccc2F)c(-c2ccccc2)n1,0,0.4977313,3613 -187384,CCCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)c(OC)c3)C(=O)N=C2S1,0,0.5762724,2440 -187389,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1,0,0.41528288,5268 -187394,Cn1c(O)c(/C=C2\C=Nc3ccc(Br)cc32)c(=O)n(C)c1=O,0,0.46737832,4163 -187396,Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl,0,0.66932374,1387 -187413,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.31639323,8254 -187445,COC(=O)c1ccc(/C=C2\Oc3ccccc3NC2=O)cc1,1,0.6833857,1262 -187466,Cc1cc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1Br,0,0.27720904,9861 -187473,Cn1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O,0,0.24688351,11418 -187479,COc1ccc(OC)c(Nc2nc3ccc(C)cc3n3cnnc23)c1,1,0.6408361,1663 -187507,O=C(NCCNC(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1,0,0.29256836,9158 -187521,O=C(Cn1ccccc1=O)NCc1ccc(F)cc1,0,0.13141772,19420 -187560,N#Cc1ccc(CN2CCN(C(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)CC2)cc1,0,0.07209826,22851 -187561,FC(F)(F)c1ccc(N/N=C/c2cccnc2)nc1,0,0.19851014,14374 -187566,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1Cl,0,0.25188565,11147 -187578,COc1cc2nc(NC(=O)c3ccc(Cl)cc3)sc(=O)c2cc1OC,0,0.64392954,1634 -187580,Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3ccccc3O)cc2)c1,1,0.7241914,951 -187601,Nc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1,0,0.63342506,1739 -187613,CCS(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.20255277,14089 -187628,CC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)cc1,0,0.303855,8715 -187644,Cc1ccc(NC(=O)CNC(=O)c2ccco2)c(Cl)c1,0,0.14917007,18027 -187656,Cc1cc(SCC(=O)c2ccccc2)nc(=O)[nH]1,0,0.1827748,15540 -187663,Cc1cc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2cc1C,0,0.16987966,16458 -187673,O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2917799,9186 -187693,Cc1cc2nc3c(=O)[nH]c(=S)[nH]c3nc2cc1NC(=O)C(F)(F)F,0,0.52784854,3102 -187714,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1,0,0.4939388,3688 -187716,Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2cc1C,0,0.23243518,12219 -187728,CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.10074083,21487 -187742,Cc1nc(NCCc2ccccc2)sc1C(=O)O,0,0.23500937,12071 -187750,N#C/C(=C(/O)c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1,0,0.8378864,278 -187804,O=C(NCc1ccccc1Cl)c1cc(=O)[nH]c2ccccc12,0,0.312202,8407 -187816,COc1ccc2nc(C)cc(NCc3ccc(F)cc3)c2c1,1,0.75735855,715 -187817,CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1,0,0.24535179,11526 -187820,Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1O,0,0.75258464,743 -187823,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.2541679,11016 -187825,O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.13949573,18805 -187829,C=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1,0,0.16203697,17012 -187837,Oc1c(Br)cc(/C=N/Nc2nncc3ccccc23)cc1Br,1,0.79097426,499 -187848,CN(C)c1ccc(NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.3305342,7736 -187858,CC(=O)N1CCC(C(=O)NCCOc2ccc(C)cc2)CC1,0,0.0804669,22552 -187864,Cc1noc(C)c1C(=O)Nc1cccc2ncccc12,0,0.35495776,6961 -187867,COc1ccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1,0,0.39002433,5926 -187886,CC(=O)N(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.42462286,5038 -187896,N#Cc1c(N)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12,0,0.52674425,3116 -187903,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(Cl)c1,0,0.41502056,5270 -187905,O=C(O)c1cc(C(=O)O)cc(N2C(=O)CSC2=S)c1,0,0.20614712,13848 -187920,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1,0,0.4857493,3844 -187922,CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc2ccccc12,0,0.24693814,11415 -187943,Cc1ccc(F)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.33915192,7445 -187956,CN(C)c1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.36307952,6693 -187961,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3,0,0.68218553,1268 -187970,NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1,0,0.6408623,1662 -187976,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1,0,0.1278005,19686 -187987,CC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)O1,0,0.36074412,6765 -187993,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)c1,0,0.14136954,18661 -188015,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.09579533,21778 -188043,O=C(N/N=C/c1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.4782249,3966 -188050,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2,0,0.37435806,6353 -188072,Cc1cc(C)cc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.6187048,1902 -188082,O=C(CNC(=O)c1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.10492634,21202 -188098,Cc1ccc(NC(=O)CNCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N(C)C,0,0.27280065,10081 -188118,CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(N)=O,0,0.12422147,19918 -188121,O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F,0,0.22677568,12596 -188123,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1,0,0.23335344,12164 -188137,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Br,0,0.2958218,9039 -188141,Cc1[nH]c(=O)[nH]c(=O)c1Sc1ccccc1[N+](=O)[O-],0,0.3706662,6457 -188148,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1Cl,0,0.16582264,16739 -188155,CCN(CC)CCn1c(NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.41024944,5386 -188168,CNS(=O)(=O)c1cc(Nc2ncnc3sccc23)ccc1C,0,0.44325894,4657 -188169,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc[nH]c1=O,0,0.23365378,12143 -188173,Cc1cc(SCC(=O)N/N=C/c2ccccc2C(=O)O)c(C)cc1Br,0,0.36238143,6710 -188174,CN(CCCC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(F)cc1,0,0.15507166,17572 -188181,NC(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1,0,0.27346924,10038 -188189,CC(=O)c1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.1870268,15201 -188211,Cc1cc(C(=O)NCc2cccc(Cl)c2)c2ccccc2n1,0,0.4531614,4433 -188221,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.12218245,20038 -188240,O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.1475448,18142 -188255,COc1ccccc1-n1cnnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.23463584,12090 -188259,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1,0,0.5479876,2796 -188263,CC1CN(CC(=O)NCc2ccc(F)cc2)CC(C)O1,0,0.13644889,19046 -188278,CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2)CC1,0,0.29395646,9108 -188302,CN(C)C(CNc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.28458706,9501 -188319,COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O,0,0.4269169,5002 -188335,COc1ccc(CCC(=O)NCC2CCCCC2)cc1OC,0,0.13308471,19287 -188355,CC(=O)NCCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.27837792,9811 -188366,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(C(F)(F)F)cc1)CC3,0,0.55049014,2759 -188370,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C,0,0.12461788,19889 -188389,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,0,0.296759,8998 -188408,Cc1cc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)ccc1Br,0,0.6080199,2046 -188417,O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)c2cccs2)CC1,0,0.16505001,16790 -188437,COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2,0,0.050436385,23391 -188441,COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.42472512,5036 -188473,COc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.45162463,4468 -188475,N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c(O)cc(=O)[nH]c12,0,0.47771716,3978 -188479,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.07113169,22893 -188485,Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1C,0,0.56713,2544 -188486,Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(F)c1,0,0.51316494,3344 -188494,CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.094509624,21837 -188499,Cc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1,0,0.10615379,21129 -188519,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2F)cc1,0,0.15026896,17959 -188542,O=C(CSc1nc(O)cc(=O)[nH]1)N1CCOCC1,0,0.07192496,22856 -188547,Cc1nc(NC(=O)c2cc3ccccc3o2)sc1C,0,0.67953527,1289 -188551,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.16874148,16534 -188555,O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccccc1,0,0.204155,13978 -188559,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1,0,0.2124741,13443 -188572,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)c1,0,0.14622173,18247 -188574,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2,0,0.26415837,10514 -188577,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.20603499,13855 -188582,Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)C(C)(C)O3)cc1,0,0.12728435,19731 -188584,O=C(NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CCCCC1,0,0.1137129,20638 -188585,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,0,0.24481736,11548 -188589,CC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2C3CC[C@H]4C[C@H](OC(C)=O)C([N+]5(C)CCCCC5)CC4(C)[C@H]3CCC12C,0,0.18450801,15408 -188605,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0,0.47052562,4111 -188614,NNCCc1ccccc1,0,0.19509828,14611 -188648,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1,0,0.41865614,5178 -188655,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.35446402,6979 -188663,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.2744226,9991 -188664,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.22207747,12889 -188702,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1,0,0.3644462,6640 -188732,CCN1C(=NCCCCO)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.22451356,12744 -188741,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,0,0.80774003,418 -188755,COc1ccc2nc(SCC(=O)NC3CCCC3)c(C)cc2c1,1,0.26990613,10242 -188760,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CC4CC4)CC(=O)N23)o1,0,0.15494747,17582 -188771,CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O,0,0.10123218,21455 -188783,COC(=O)CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.090948485,22026 -188793,CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.4405988,4706 -188797,CCCCNC(=O)O[C@@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1CC)[C@H]23,0,0.15132084,17882 -188806,CCOC(=O)/C=C1\CN(CCC(C)C)S(=O)(=O)c2ccccc21,0,0.241685,11716 -188814,CCCCCCc1ccc(N2C[C@H](CCCCC)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.24649343,11454 -188838,CCCCCc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1,0,0.53386617,3003 -188855,CCCCCCc1ccc(N2C[C@H](Cc3ccccc3)[C@@H](CC(=O)NCc3ccc(OC)cc3)C2=O)cc1,0,0.41702342,5217 -188874,C[C@@H](CN=[N+]=[N-])CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.33683604,7534 -188887,CCCn1c(C2CCCN2c2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.87091535,167 -188889,CCCn1c(C(C)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.8320515,301 -188893,CCCn1c(C(CO)Nc2nc(C)cs2)nc2ccccc21,0,0.37148592,6438 -188902,N#CC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.22727717,12558 -188919,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.7541896,734 -188925,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O,0,0.7645445,663 -188935,O=C1CC(=O)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1,0,0.121831775,20078 -188941,Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1,0,0.5219379,3195 -188954,Cc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1,0,0.14414297,18421 -188959,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.1064136,21107 -188962,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.18617038,15272 -188966,CCOc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1,0,0.049510326,23403 -188985,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.5562732,2690 -189003,CC(C)Cc1ccc(C(=O)NCCOc2ccccc2)o1,0,0.25952193,10737 -189012,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCC(C)CC2)o1,0,0.16418704,16847 -189040,CCCN(CCC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.044313226,23458 -189043,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,0,0.24742788,11394 -189050,Cc1nn(Cc2noc(C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)c1Br,0,0.21332164,13405 -189051,O=C(NCCc1ccccn1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.09911264,21583 -189056,Cc1ccccc1OCC(=O)Nc1cnn(CCCC(=O)O)c1,0,0.070458956,22915 -189089,CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1,0,0.15674901,17438 -189090,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1,0,0.10102679,21469 -189105,CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.20373054,14005 -189110,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OCC,0,0.32535908,7898 -189113,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.58477443,2325 -189115,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1,0,0.25729144,10862 -189143,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OCC)c(OCC)c2)c1N,0,0.34773496,7174 -189160,CCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.2766805,9883 -189161,Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32611912,7867 -189190,Cc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.31384227,8343 -189193,CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(C)c3C)ccc21,0,0.2204857,12991 -189197,Cc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23402147,12121 -189198,COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.2915809,9192 -189199,O=C(Nc1cccc(F)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.3534641,7024 -189207,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.09663186,21734 -189225,CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccc(F)cc3)ccc21,0,0.11930995,20248 -189239,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.13567889,19117 -189262,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.10555623,21165 -189281,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.17251343,16267 -189292,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1,1,0.55271167,2731 -189311,CCOc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OCC,0,0.15324448,17725 -189312,CCC1CCCCN1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.15275879,17760 -189313,CCOc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.24523722,11534 -189318,CCCCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.15571104,17524 -189329,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22740652,12546 -189332,CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.49761745,3615 -189337,CCOc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21871926,13084 -189343,CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.48098361,3925 -189351,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)[nH]c2ccccc12,0,0.14505024,18336 -189371,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.07252082,22840 -189374,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.21632715,13247 -189409,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1,0,0.43888825,4743 -189420,CCc1cc(C(=O)N/N=C/c2ccc(O)cc2)c2ccccc2n1,1,0.7839117,533 -189441,CCCCN(CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1)Cc1ccccc1,0,0.28502718,9492 -189445,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1,0,0.13783595,18928 -189446,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NC1CC1,0,0.20194483,14123 -189449,COc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1OC,0,0.04396237,23465 -189470,O=C(N/N=C/c1ccccc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.5951604,2196 -189472,Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.73765033,855 -189508,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.14682184,18196 -189514,COc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1,0,0.10672577,21084 -189527,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc(C)cc2)o1,0,0.26999635,10232 -189539,CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.5173612,3271 -189548,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CC2)c(C)o1,0,0.11598389,20483 -189553,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCc2ccccc2)c(C)o1,0,0.1382394,18901 -189576,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1,0,0.07077356,22901 -189607,CCOc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1,0,0.6883698,1222 -189608,CCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.2537794,11035 -189621,Cc1cc(C)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1,0,0.18045382,15714 -189622,CC(C)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.11443826,20592 -189636,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)c(OC)c1,0,0.39307725,5843 -189637,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.46067965,4292 -189644,CCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.15605453,17502 -189648,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN5CCCC5C4)cc3n2)cc1OC,1,0.43644655,4800 -189656,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)cc3OC)c(C)o2)c1,0,0.07456677,22758 -189663,CC1CCCC(C)N1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06759962,23009 -189667,COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c1,1,0.59530956,2195 -189672,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)CC(C)C,0,0.06743832,23015 -189673,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)CC1,0,0.09183456,21990 -189675,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)c1,0,0.09538629,21795 -189680,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.10883939,20952 -189686,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)c1,0,0.096108794,21766 -189698,CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.08676712,22252 -189718,Cc1cccn2c(=O)c(C(=O)NCCCN3CCCCC3C)c(O)nc12,0,0.20683473,13808 -189736,Cc1cccc2c1-c1sc(C(=O)NCCCN3CCC(C)CC3)cc1CO2,1,0.6868825,1233 -189745,CCC1CCCCN1CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,0,0.19327721,14761 -189746,N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(N3CCCCC3)=NN12,0,0.5520151,2738 -189760,CC(C)c1onc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-],0,0.21573555,13294 -189776,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(OC)c(OC)cc21,0,0.31616774,8266 -189778,COc1cccc(CNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.13347182,19260 -189781,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.16182151,17034 -189783,CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccco4)cc3)nc2s1,0,0.27320072,10061 -189803,COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.095238365,21801 -189818,Cc1cc(C)cc(N(CC(=O)Nc2ccc(C)cc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.20378256,14001 -189830,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.20785268,13735 -189835,COc1cccc(CNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.15956274,17197 -189858,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.14733803,18153 -189888,CC(NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.10317825,21326 -189891,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1301447,19516 -189899,CC1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0,0.06977943,22936 -189910,CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.21632099,13249 -189913,CCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.29117,9206 -189917,CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.041923303,23481 -189927,COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c1,0,0.5859771,2307 -189936,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.052945334,23362 -189971,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1OC,0,0.08344095,22402 -189976,COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)NC1c1ccccc1,0,0.19413716,14699 -189977,Cc1nc2ccccc2c2oc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12,0,0.76329815,672 -189984,Cc1nc2ccccc2c2oc(C(=O)N3CC(C)CC(C)C3)cc12,0,0.43206984,4896 -190056,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1,0,0.21526307,13315 -190085,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1,0,0.20315155,14045 -190086,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.053115454,23357 -190088,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(F)c3)cc2N)cc1,0,0.27062634,10200 -190089,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.06698944,23027 -190092,Cc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1C,0,0.4045897,5515 -190094,CN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.057851844,23261 -190104,COc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1,0,0.37582773,6316 -190116,Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.25936115,10746 -190122,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cccc3Cl)cc2N)cc1,0,0.4491594,4528 -190137,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)c(OC)c1,0,0.03519078,23523 -190155,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3CC)c21,0,0.23900957,11849 -190175,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1Cl,1,0.30891067,8516 -190177,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)CC1,0,0.059038404,23239 -190184,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1c(Cl)cccc1Cl,0,0.19308572,14784 -190187,COc1ccc(C)cc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.12292635,19986 -190193,COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)c(OC)c1,0,0.11868392,20303 -190199,CCc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.2249759,12706 -190201,O=C(CNS(=O)(=O)c1cccs1)N1CCCCC1,0,0.08088129,22529 -190220,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1OC,0,0.22497918,12704 -190222,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3)c21,0,0.22790617,12519 -190228,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1Cl,0,0.082368694,22463 -190232,CCc1cccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.15349229,17704 -190238,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12)c1cccc(C)c1,0,0.20454879,13953 -190257,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12,0,0.20406915,13986 -190259,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.060245004,23205 -190274,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)c(OC)c1,0,0.26536506,10455 -190275,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)c3ccccc3c2=O)cc1OC,0,0.043905027,23466 -190276,CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1,0,0.2514459,11170 -190284,COc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1,0,0.4694486,4133 -190288,CCC(C)C1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O,0,0.1534931,17703 -190319,Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.12225731,20033 -190336,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.10400701,21277 -190359,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCCC1,0,0.4690824,4140 -190398,COc1ccccc1N1CCN(C(=O)c2cc(C)on2)CC1,0,0.26474097,10484 -190408,COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1OC,0,0.37161678,6434 -190409,O=C(Nc1cccc(O)c1)c1cc(-c2cccs2)on1,0,0.52069855,3219 -190417,COc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1Cl,0,0.36713803,6560 -190418,COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCOCC5)c4c3=O)CC2)cc1,0,0.07794765,22664 -190419,Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.12273346,20003 -190434,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCC3)nn2c1C,0,0.23019499,12383 -190455,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.23011193,12392 -190520,O=C(Nc1ccccc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccco1,0,0.11866708,20305 -190521,NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)CC1,0,0.09752514,21690 -190526,Cc1c(NC(=O)COc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.1689484,16515 -190532,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.062639,23139 -190535,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.1010831,21465 -190537,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1,0,0.5483232,2791 -190539,COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc(C(=O)OC)c1,0,0.1580432,17317 -190550,O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc21,0,0.51408696,3326 -190551,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.09380162,21874 -190573,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(F)c1,0,0.08182952,22491 -190576,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.12193243,20066 -190583,CC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,0,0.11888523,20276 -190588,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.1847921,15377 -190597,Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.3159244,8271 -190625,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccccc2)CC1,0,0.70134753,1134 -190633,COc1ccccc1-c1cc(C(=O)NCCCN2CCOCC2)no1,0,0.21166128,13488 -190638,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1,0,0.14892507,18049 -190642,COC(=O)c1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.25909752,10768 -190673,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16855016,16548 -190681,Cc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1,0,0.5249631,3142 -190759,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.24208277,11687 -190772,Cc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.33480078,7607 -190775,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)CC1,0,0.13446142,19192 -190776,CNc1c(NS(=O)(=O)c2cc(OC)ccc2OC)c(=O)oc2ccccc12,0,0.4932044,3704 -190788,Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3cccc(F)c3)cc21,0,0.23017308,12386 -190798,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N=C(C)c2cc(Cl)ccc2S3)CC1,0,0.5282346,3097 -190816,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccco1,0,0.1928824,14797 -190844,COc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)cc1,0,0.18270668,15548 -190849,CCNc1c(NC(=O)c2cccs2)c(=O)oc2ccccc12,0,0.39214233,5869 -190850,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.28298694,9572 -190851,COc1ccc(OC)c(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.22454679,12741 -190857,CNc1c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c(=O)oc2ccccc12,0,0.5015378,3540 -190883,CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccc(Br)cc21,0,0.5822871,2354 -190894,COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCc1cccc(C(=O)O)c1,0,0.57736313,2430 -190920,COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)c2cccnc12,0,0.60832363,2040 -190950,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Br)cc2Br)cc1NN1CCCCC1,0,0.46128023,4282 -190978,CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.34632444,7221 -190997,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCCC1,0,0.1678929,16598 -191001,O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.26509234,10466 -191011,Cc1sc2ncn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1,0,0.07305068,22815 -191012,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)o1,0,0.115136355,20542 -191013,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(F)c1,0,0.11018831,20873 -191040,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)ccc(F)c2F)cc1NN1CCCCC1,0,0.39352223,5832 -191041,Cc1ccc(F)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.33238026,7678 -191077,CN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.19198498,14867 -191080,CCOC(=O)C1CCCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.04861466,23415 -191101,COc1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1,0,0.13948703,18806 -191109,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC,0,0.13432384,19203 -191110,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1,0,0.6185311,1904 -191114,O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(F)cc1,0,0.7667434,644 -191116,Cc1nc2nc(SCC(=O)NCCCN3CCCC3)nn2c(C)c1Cc1ccccc1Cl,0,0.33722544,7517 -191119,CCC1CCCCN1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.07966994,22595 -191120,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCC(C)CC3)ccc2c1=O,0,0.23074523,12346 -191129,O=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O,0,0.3292333,7766 -191135,CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc12,0,0.22818728,12503 -191161,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.11835046,20329 -191164,Cc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.16912742,16501 -191171,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1,0,0.25076458,11206 -191186,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O,0,0.35339698,7027 -191187,Nc1ccccc1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.2541227,11021 -191197,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1,0,0.5835536,2341 -191199,O=C(O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.071011044,22898 -191205,COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1,0,0.15438522,17623 -191208,COc1ccccc1-n1cnc2cc(C(=O)N3CCOCC3)ccc21,0,0.20725976,13778 -191219,CCc1noc(N)c1C(=O)Nc1ccc(Cl)cc1,0,0.30808222,8552 -191225,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.28935564,9292 -191227,COc1cccc(NC(=O)NC(=O)c2c(C)cc(Cl)nc2Cl)c1,0,0.5088079,3408 -191229,Cc1nn(Cc2noc(C(=O)NCC3CCCO3)n2)c(C)c1Br,0,0.18648003,15244 -191255,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.16484857,16804 -191284,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(OC)cc2)CC1,0,0.47491738,4032 -191300,Cc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1,0,0.8341701,292 -191315,COc1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c(OC)cc1Cl,0,0.43176284,4902 -191327,COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)cc1OC,1,0.5624805,2599 -191329,CCOc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.18470144,15385 -191330,O=C(CSc1nccc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.08735956,22221 -191335,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.1631725,16917 -191342,COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cc1,0,0.20800135,13728 -191372,CCC(C(=O)NC1CC1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.08587698,22285 -191383,COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.27998552,9728 -191390,Cc1c(C(=O)Nc2ccc(F)cc2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.23828949,11889 -191393,O=C(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.28086045,9686 -191415,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Br)cc2NC1=O,0,0.28773966,9358 -191420,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.34759927,7181 -191449,CN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C1(C)CCS(=O)(=O)C1,0,0.15623818,17482 -191476,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC(C)CCc4ccccc4)nc(C)c3c2C)cc1,0,0.17928377,15791 -191485,Cc1ccc(F)cc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.454472,4410 -191499,O=C(Nc1ccccc1Cl)C1CCCN1C(=O)OCc1ccccc1,0,0.19333431,14755 -191501,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc21,0,0.1427335,18543 -191510,CCOC(=O)CC(NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccc(C)cc1,0,0.1623197,16982 -191534,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4F)nc(C)c3c2C)cc1,0,0.10292851,21345 -191546,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCN4CCN(C)CC4)nc(C)c3c2C)cc1,0,0.061216217,23177 -191547,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.3119704,8415 -191548,COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5)CC4)nnc(C)c3c2C)cc1,0,0.4968686,3631 -191549,Cc1nn(C(C)C(=O)Nc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.14785753,18127 -191551,COc1cc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc(OC)c1OC,0,0.13157618,19409 -191567,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,0,0.22988768,12404 -191591,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c(OC)c1,0,0.08494375,22325 -191599,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c(OC)c1,0,0.11637727,20455 -191601,CCOc1ccccc1CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10453579,21238 -191615,CCC(C(=O)NCCc1ccccc1OC)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.06366563,23119 -191655,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1,0,0.111584514,20773 -191676,Cc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(Cl)c1,0,0.18207243,15597 -191701,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)C1,0,0.12431531,19913 -191702,O=C(CN1C(=O)COc2ccccc21)NCCN1CCCC1,0,0.09111132,22015 -191706,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1,0,0.067818,22999 -191711,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.075113386,22738 -191720,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCCCCC3)C2)cc1OC,0,0.07908993,22625 -191730,Cc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.05993585,23216 -191732,CC(C(=O)NCc1ccco1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15106446,17901 -191742,CCC1CCCCN1CCCNC(=O)C1CCCN(S(=O)(=O)N2CC(C)CC(C)C2)C1,0,0.11820164,20338 -191744,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3CC)C2)CC1,0,0.07946892,22606 -191745,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.13305707,19289 -191753,O=C(CN1C(=O)COc2ccccc21)N1CCOCC1,0,0.07538724,22732 -191756,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1,0,0.16630477,16716 -191798,CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.12105495,20129 -191811,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCC2)C1=O,0,0.0843604,22357 -191822,Cc1nc2nc(SCC(=O)NCCCN3CCCC(C)C3)nn2c(C)c1Cc1ccccc1Cl,0,0.36475042,6628 -191833,Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1,0,0.7472746,785 -191838,C=CCN1C(=O)CSc2ccc(C(=O)NCc3ccc(F)cc3)cc21,0,0.3909657,5896 -191846,CCCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11565491,20504 -191868,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1F,0,0.20111427,14188 -191871,O=C(CCN1CCOCC1)Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.33175185,7694 -191882,Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O,0,0.16802415,16592 -191885,COC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.11078338,20833 -191889,Cc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.15063475,17933 -191915,CC(C)Oc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.20139433,14162 -191940,CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1,0,0.6105139,2012 -191949,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.5149255,3309 -191952,COc1ccc(OC)c(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)c1,0,0.09085919,22032 -191962,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCc1ccccc1,0,0.13913001,18834 -191998,CCc1nnc(SCC(=O)NC2CC2)n1CC,0,0.13130632,19430 -191999,COc1ccc(OC)c(S(=O)(=O)NCCCN2CCCC2=O)c1,0,0.1179261,20358 -192013,COCCN(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.1263907,19783 -192016,COc1cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc(OC)c1OC,0,0.3028395,8754 -192026,Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl,0,0.82426834,337 -192032,COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.4485085,4548 -192049,COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1,0,0.25685644,10886 -192052,COc1ccccc1NC(=O)c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl,0,0.3009517,8825 -192063,COc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)c1,0,0.24024644,11788 -192066,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccnc3)c2)cc1,0,0.33623567,7547 -192088,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.6800805,1281 -192114,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)CCN3CCOCC3)c2)cc1,0,0.2484892,11343 -192127,COc1cccc(/C=N/NC(=O)c2ccncc2)c1OC(=O)c1ccc(Br)cc1,1,0.65319335,1541 -192130,COc1ccccc1NC(=O)CC1S/C(=N/N=C(\C)C2CCCCC2)NC1=O,0,0.10468518,21226 -192132,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccn1,0,0.29041073,9234 -192135,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccccn1,0,0.14679408,18200 -192166,CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1,0,0.3477906,7171 -192186,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1,0,0.22832638,12499 -192195,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccoc1C,0,0.19825263,14390 -192236,COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.33956572,7426 -192239,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.14811188,18106 -192247,COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.12803477,19660 -192252,O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.23730592,11951 -192253,O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.17640965,15978 -192263,Cc1nc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)cs1,0,0.51072395,3372 -192267,Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)cc1,0,0.26870915,10305 -192279,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12,1,0.9733666,1 -192283,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.13956797,18801 -192295,O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1,0,0.39010376,5923 -192297,CCCn1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.284145,9518 -192302,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.32281417,7983 -192305,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.07685048,22693 -192314,O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.1839086,15449 -192321,O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCC1CCCO1,0,0.09001602,22079 -192339,CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.30469477,8681 -192342,Cc1cc(Cl)ccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.22044705,12993 -192343,COc1ccc(Cl)cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.1444168,18397 -192347,O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.37907916,6217 -192356,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.5434011,2866 -192375,CCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,0,0.108558096,20966 -192377,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1Br,0,0.10874478,20953 -192379,COc1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1,0,0.1965849,14495 -192380,Cc1cc(NC(=O)NC(=O)c2ccccc2)no1,0,0.14099388,18691 -192401,O=C(CNC(=O)c1ccc(Br)o1)NC1CCCCC1,0,0.07928647,22617 -192404,CN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.16508336,16784 -192457,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.20543472,13894 -192458,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.17370646,16172 -192473,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.20307814,14047 -192479,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.22602622,12640 -192487,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.18044351,15715 -192496,CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.22915071,12454 -192502,CCc1noc(C)c1C(=O)N1CCC(CCC(=O)Nc2cccc(C)c2)CC1,0,0.20590073,13865 -192525,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1,0,0.37588084,6313 -192530,CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1,0,0.20438704,13960 -192547,O=C(NC1CCCN(C2Cc3ccccc3C2)C1)c1ccc(F)cc1Cl,0,0.46232244,4260 -192557,CC(Cc1cccnc1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.24390395,11584 -192577,COc1ccc(C(=O)NCCCn2cccn2)cc1OC1CCN(C(C)=O)CC1,0,0.046346553,23435 -192610,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1,0,0.12663203,19769 -192611,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCCN1CCOCC1,0,0.10034006,21513 -192620,O=C(c1ccco1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,0,0.20230743,14101 -192632,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,0,0.11581286,20497 -192633,COc1ccc2cc(S(=O)(=O)NC3CC(C)(C)NC(C)(C)C3)ccc2c1,0,0.18473019,15382 -192662,COC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.2234618,12812 -192685,CSCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.039454527,23498 -192703,Cn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.12478778,19877 -192709,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC[C@H]1CO,0,0.5184911,3252 -192712,Cc1cccnc1CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.093705006,21880 -192714,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cnccn2)no1,0,0.32411826,7941 -192718,CSCc1ccc(C(=O)NC(C)c2cnn(-c3ccccn3)c2C)o1,0,0.2139149,13377 -192719,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.098759584,21610 -192724,O=C(NCC1CCOCC1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.72286147,961 -192741,COc1ccc(C(=O)NCc2csc(C(C)C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.038164243,23504 -192757,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1,0,0.14837115,18089 -192764,COc1ccccc1CN1CC(C(=O)NCc2ccc(N3CCCC3=O)cc2)CCC1=O,0,0.13858004,18869 -192766,COc1ccc(CCN2CC(C(=O)NCc3ccccc3)CCC2=O)cc1,0,0.12878805,19597 -192776,Cc1nonc1CC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.21274853,13427 -192778,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(F)c1,0,0.05580129,23309 -192790,Cc1ccc(C(C)CCN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1,0,0.2633447,10553 -192793,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.12753747,19709 -192803,Cc1ccccc1N1CCN(C2CCCN(C(=O)COc3ccccc3)C2)CC1,0,0.13853224,18874 -192808,CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCOc3cccnc3)c2)CC1,0,0.1312172,19437 -192822,COc1cccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1,0,0.33502483,7600 -192832,CC(C)CCC(=O)N1CCOC1=O,0,0.100093134,21528 -192838,CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCC3CCCO3)nnc12,0,0.11234078,20731 -192856,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.17003484,16447 -192864,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.17205589,16299 -192870,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccn3)nnc12,0,0.12574127,19823 -192894,Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCOCC4)nnc23)cc1,0,0.13066372,19488 -192897,Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.25233716,11120 -192916,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCCC3)nc(C)n12,0,0.16574241,16743 -192917,CCCN1CCN(C(=O)Cn2nc(CC)n3c(cc4sccc43)c2=O)CC1,0,0.11286292,20694 -192922,COc1cccc2c1cc1c(=O)n(CC(=O)NC3CCCCC3)nc(C)n12,0,0.19785811,14423 -192932,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)C1,0,0.116193846,20464 -192935,CCc1nn(C(CC)C(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cc3oc(C)cc3n12,0,0.18135378,15645 -192942,Cc1cc(C)c2nc(N3CCCC(C(=O)NC4CCCC4)C3)sc2c1,0,0.39998603,5662 -192957,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccccc3)no2)(C(=O)O)CC1,0,0.19450511,14660 -192961,COCCn1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O,0,0.360863,6762 -192988,CC(C)(CNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1)N1CCOCC1,0,0.06385885,23113 -193015,CN(C(=O)c1cc(COc2ccc(F)c(F)c2)on1)C1CCOC1,0,0.17633273,15985 -193020,Cc1cccc(C)c1OCc1cc(C(=O)NCC2CCCCC2)no1,0,0.41703552,5216 -193024,CCN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.110868044,20827 -193026,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2cnccn2)cc1C,0,0.21645124,13236 -193047,CC(C)c1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1,0,0.2791788,9766 -193053,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)CCn3cccn3)cc2)CC1,0,0.060168847,23210 -193056,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc(C)o4)CC3)cc2)n1,0,0.31926554,8135 -193060,CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)no1,0,0.27907252,9770 -193073,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)s1,0,0.20399752,13990 -193075,CC(=O)c1ccc(OCC(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1,0,0.16745824,16630 -193078,C=CCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.056840647,23285 -193111,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)o2)CC1)c1ccccc1,0,0.18510233,15355 -193114,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.17041941,16417 -193116,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.18474686,15381 -193130,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCCC(O)C1,0,0.12813188,19653 -193133,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)n1,0,0.11571397,20500 -193136,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1OC,0,0.06816757,22990 -193144,CC(C)(C)c1csc(NC(=O)c2ccc(Br)o2)n1,0,0.3642989,6658 -193147,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnn3C)C2)CC1,0,0.13339113,19270 -193178,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCN3CCCO3)C2)cc1,0,0.14756784,18141 -193199,CSc1ccccc1OCc1cc(C(=O)N(C)CC2COCCO2)no1,0,0.23563693,12037 -193205,Cn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cn1,0,0.101238646,21454 -193210,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccc(C)cc2)CC1,0,0.07278059,22825 -193212,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCOC3)c2)CC1,0,0.09835742,21634 -193213,COc1cccc(CN2CC(C(=O)NCCOc3cccnc3)CCC2=O)c1,0,0.10518329,21192 -193227,CN(CCc1cn[nH]c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.07448073,22761 -193230,COCCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.062225744,23153 -193233,COc1ccc(OCc2cc(C(=O)NCc3nc(C)cs3)no2)c(Cl)c1,0,0.2501799,11245 -193273,CCc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.08747759,22218 -193276,COc1cc(C(=O)NCCCC2CCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.09992354,21537 -193282,CCc1csc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.09217707,21966 -193292,Cc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)[nH]1,0,0.56956726,2518 -193307,Cc1cccc(NC(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)c1C,0,0.25691614,10881 -193339,CSc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.12437714,19907 -193343,Cc1cccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.08835854,22172 -193346,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.19330513,14758 -193351,COc1cccc(CN2CC(C(=O)N(C)CCc3ccccc3)CCC2=O)c1,0,0.11612238,20471 -193387,COc1ccc(CCC(=O)N2CCCC(Nc3ccc(OC)cc3)C2)cc1,0,0.30384064,8716 -193399,COc1cccc(-c2nc3ccc(C(=O)N4CCCC(O)C4)cc3o2)c1,0,0.34267804,7329 -193402,COc1cccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c1OC,0,0.09124544,22010 -193407,COc1ccc(NC2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC,0,0.070500016,22911 -193436,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(Br)c1,0,0.28246987,9596 -193443,Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3)nc2s1,0,0.3745499,6349 -193446,Cc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1,0,0.13601527,19090 -193455,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccc(F)c1,0,0.56774604,2538 -193457,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3OC)nc2s1,0,0.25183132,11150 -193463,CCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(OC)c3)nc2s1,0,0.18182345,15620 -193467,Cc1cc(C)cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.21153471,13494 -193498,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.1390702,18841 -193513,COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1,0,0.55377585,2717 -193514,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1,0,0.5142683,3322 -193515,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccc1Cl,0,0.13914186,18831 -193548,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.16518399,16776 -193549,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1cc(C)ccc1C,0,0.37759098,6258 -193551,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c[nH]1,0,0.25481027,10974 -193570,CCn1cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccccc3)c(=O)c2n1,0,0.45005965,4509 -193588,O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2ccccc2)CC1,0,0.40934345,5410 -193610,CSc1ccc(CCNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.25892162,10783 -193623,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC1CCN(C(=O)OCC)CC1,0,0.105803706,21150 -193624,COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(C)c(C)c2)c[nH]1,0,0.29449165,9089 -193638,CCCN(c1ccccc1F)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.2268472,12589 -193656,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.34712434,7202 -193661,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1C,0,0.17619912,15992 -193673,CCc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1,0,0.24300228,11637 -193686,Cc1ccccc1-n1ccnc1SCC(=O)NC1CCCC1,0,0.10134722,21448 -193721,O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Cl)cc1,0,0.7503818,760 -193727,COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.17114133,16370 -193744,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccccc2Cl)c1C(=O)N1CCCC1,0,0.21655677,13229 -193752,CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2)CC1,0,0.28354934,9545 -193760,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc(OC)c1,0,0.21137445,13507 -193768,CCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.10095403,21473 -193770,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)co1,0,0.4294052,4951 -193773,CCOC(=O)Cc1csc(NC(=O)c2cnc3sc(C)cn3c2=O)n1,0,0.19540763,14590 -193774,Cc1ccc(S(=O)(=O)C(CNC(=O)C(C)C)c2cccs2)cc1,0,0.08486419,22328 -193812,O=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)NCc1ccccc1Cl,0,0.08135632,22504 -193822,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C(=O)N1CCCC1,0,0.30292332,8751 -193826,Cc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCCN4CCOCC4)ccc32)c1,0,0.6474946,1596 -193827,Cc1cc(C)n(CCC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.13900352,18844 -193838,Cc1ccn(CCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.112939484,20689 -193850,CSc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.47826573,3965 -193851,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cc(C)ccc4C)C3)ccc21,0,0.25658807,10901 -193853,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1Cl,0,0.3600409,6787 -193865,COc1ccc(OC)c(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c1,0,0.4616964,4273 -193887,O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)NC1CCCC1,0,0.09988997,21540 -193890,Cn1cnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.19843818,14381 -193905,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)s2)on1,0,0.48352838,3887 -193920,Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)nc1,0,0.58352786,2342 -193933,Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.13341357,19268 -193950,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1F,0,0.1743702,16115 -193956,CCOc1nc2cnccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O,0,0.19023788,14983 -193967,CCN(C(=O)CCc1nnc2ccc(NCc3ccco3)nn12)c1ccccc1,0,0.23801148,11913 -193969,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.43026787,4933 -193989,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.34976542,7121 -193992,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.194327,14673 -193999,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1C,0,0.22465035,12735 -194006,COc1ccc(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)cc1,0,0.41333503,5309 -194027,COCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.10474012,21221 -194041,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccc(F)cc1F,0,0.13870904,18862 -194048,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1,0,0.22727479,12559 -194071,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccccc2Br)CC1,0,0.15509251,17570 -194083,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1,0,0.1541156,17653 -194087,O=C(NCCc1ccccc1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.36640418,6586 -194088,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.106032014,21140 -194096,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.10950651,20905 -194116,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.070850186,22899 -194117,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.107454166,21048 -194127,Cc1nn(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.3164911,8248 -194132,CSc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.10474555,21219 -194139,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.08356227,22396 -194150,O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14719218,18168 -194193,O=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1,0,0.48290408,3893 -194194,Cc1[nH]c2ccc(C(=O)NCCCN3CCOCC3)cc2c1C,0,0.28722763,9391 -194208,Cc1cc(NC(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)no1,0,0.2710831,10173 -194224,COc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.21797143,13130 -194229,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(C#N)c2)c(C)n1C,0,0.11664152,20440 -194236,Cc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.2504594,11227 -194238,Cc1ccn(C(C)CC(=O)N2CCc3ccccc32)n1,0,0.18755102,15157 -194250,COc1ccccc1OCc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)no1,0,0.21369952,13387 -194251,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1,0,0.21591204,13283 -194280,O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.070499115,22912 -194316,COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.114275105,20607 -194317,O=C(NC1CCCCCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.094970465,21811 -194321,CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1,0,0.15418501,17646 -194345,COCC1CCN(C(=O)c2cc(COc3ccc(C)c(C)c3)on2)C1,0,0.23225491,12238 -194351,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CN1CCCC1=O,0,0.12640913,19781 -194354,CC(C)c1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1,0,0.4691695,4139 -194355,Cc1ccc(OCc2cc(C(=O)NC3CCCCC3)no2)cn1,0,0.18490635,15364 -194364,CC(=O)c1ccccc1C(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1,0,0.15365474,17689 -194367,CC(C)(CN1CCCC1)NC(=O)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.10522007,21187 -194374,Cc1cc(C)n2nc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)cc2n1,0,0.38190174,6140 -194379,COc1ccc(NC2CCCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C2)cc1,0,0.65812886,1491 -194391,Cc1ccc2c(C)c(C(=O)NCCN3CCOC3=O)oc2c1C,0,0.2757316,9924 -194394,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1,0,0.193111,14782 -194405,Cc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccccc3)C2)cc1C,0,0.24998909,11256 -194412,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.09331153,21901 -194480,COc1ccc(C(=O)C2CCCN(C(=O)/C=C/c3cnc[nH]3)C2)c(C)c1,0,0.37987205,6200 -194486,Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.18650773,15241 -194488,O=C(NCCN1CCNC1=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.15612838,17493 -194500,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)n[nH]1,0,0.40406728,5525 -194510,CN(CCc1ccccc1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.533177,3015 -194523,CCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.10552195,21171 -194531,COc1ccc(OCc2cc(C(=O)N3CCSCC3)no2)c(Cl)c1,0,0.3962435,5757 -194540,CCOC(=O)N1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.11218984,20739 -194553,O=C(NCc1cccc(Cl)c1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.5500365,2769 -194564,CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c2cc3occc3n12,0,0.18506162,15356 -194614,Cc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1Cl,0,0.1874963,15162 -194615,CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc2S1(=O)=O,0,0.08622123,22275 -194630,Cc1n[nH]c(C)c1CN(C)C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.30037984,8852 -194643,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)cc(OC)c1,0,0.056726206,23288 -194656,COCC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.14731434,18156 -194697,CN(CC1CCCCO1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.37247482,6403 -194714,COc1cccc(CNC(=O)CCCn2ncn3c(cc4occc43)c2=O)c1,0,0.12323733,19972 -194717,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccnc1Cl,0,0.30278096,8758 -194725,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)s1,0,0.41266468,5322 -194741,Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1,0,0.0797757,22591 -194747,COc1ccccc1N1CCN(C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.27401692,10012 -194762,COc1ccc(C(=O)NC(C)c2cnn(-c3ccccn3)c2C)o1,0,0.2322811,12236 -194766,COC(=O)C1CCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1,0,0.34481862,7267 -194769,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCOc1cccnc1,0,0.09200326,21979 -194776,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCn2ccnc2)s1,0,0.42262152,5079 -194777,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.3311191,7715 -194787,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C)CC2)s1,0,0.32158813,8037 -194790,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCOCC2)cc1,0,0.2709061,10185 -194795,CCOC(=O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.15724961,17394 -194805,COCCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)cn1,0,0.17161475,16334 -194807,CSc1ccccc1OCc1cc(C(=O)NC(C)Cc2cccc(C)n2)no1,0,0.42764878,4987 -194809,CC(Cc1ccc(Cl)cc1)N1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.15560848,17530 -194823,CN(CCC1CCCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.22088532,12965 -194841,O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)N1CCC2(CC1)OCCO2,0,0.09564336,21789 -194846,C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.2783639,9813 -194858,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccn2)CC1,0,0.15298295,17750 -194863,CCc1nn(CCCC(=O)NCc2ccccc2C)c(=O)c2cc3occc3n12,0,0.16743769,16631 -194867,CC1CCCC(C)N1CCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.3696447,6488 -194873,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.10289986,21348 -194881,COc1ccc(CCN2CC(C(=O)N(C)CCc3cn[nH]c3)CCC2=O)cc1,0,0.084149234,22368 -194889,CCc1nn(CCCC(=O)NCc2cc(Br)ccc2OC)c(=O)c2cc3occc3n12,0,0.20023535,14259 -194893,CCCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1,0,0.49094704,3745 -194918,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCN1CCOCC1,0,0.11443701,20593 -194920,Cc1ccc(C)c(NC2CCCCC2NS(=O)(=O)c2ccccc2)c1,0,0.23429693,12105 -194947,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21,0,0.1341681,19210 -194954,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.36382368,6671 -194958,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn[nH]c2)C1,0,0.14718662,18170 -194960,CC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.12344385,19963 -194963,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1,0,0.22656864,12608 -194964,O=S(=O)(NCC(c1ccccc1)N1CCC(O)CC1)c1ccc(Cl)cc1,0,0.33476332,7609 -194967,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.39058885,5911 -194977,Cc1ccc2oc(C(=O)N(C)Cc3cnccn3)c(C)c2c1,0,0.39953455,5670 -194992,COc1ccccc1/C=C/CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.22468083,12730 -195002,CSc1ncccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.44641674,4601 -195010,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccccn3)CC2)cc1,0,0.124415465,19902 -195011,Cc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl,0,0.3791319,6215 -195013,O=C(NCc1ccon1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.102543995,21371 -195025,Cc1c2cnn(CC(=O)NCCCN3CCCCC3C)c(=O)c2c(C)n1Cc1ccccc1,0,0.18373774,15467 -195041,Cc1ccc(C)c(OCc2cc(C(=O)N3CC[C@H](O)C3)no2)c1,0,0.419367,5161 -195054,CCN(CCn1cccn1)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.16588163,16735 -195070,COc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4OC)CC3)C2)c(OC)n1,0,0.26108345,10657 -195076,CCc1nn(CCCC(=O)NC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.19614123,14533 -195080,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(F)cc3)nc2n1,0,0.10846994,20981 -195096,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.22501823,12702 -195113,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4)C3)sc2n1,0,0.16695298,16662 -195119,CCC(Cc1ccccc1)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,0,0.2395984,11825 -195145,COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(CO)o1)CC2,0,0.48962665,3768 -195165,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccc4)CC3)sc2n1,0,0.1735895,16178 -195190,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCC2)cc(OC)c1,0,0.07742942,22674 -195253,Cc1ccc2cc(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.6502297,1568 -195267,COc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1,0,0.40371025,5539 -195286,COc1ccccc1N1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.2678499,10339 -195308,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.10068157,21489 -195317,COc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)cc1,0,0.24627288,11469 -195319,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cc4)CC3)cc21,0,0.16956791,16479 -195328,CN(Cc1ccccc1)C(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.18747161,15165 -195334,CCCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.1741006,16136 -195357,CCC(C(=O)NCCCN1CC(C)CC(C)C1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.19820958,14395 -195360,CCCN1CCN(CCCNC(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.18447477,15412 -195382,COCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.06484895,23079 -195397,CC(C)c1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.08311204,22417 -195400,COc1ccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.43367425,4857 -195404,COc1cccc(CN(C(=O)c2ccccc2Cl)C2CCS(=O)(=O)C2)c1,0,0.16473886,16808 -195410,CCOC(=O)c1c(S(=O)(=O)NCC(C)c2ccccc2)c(C)n(C)c1C,0,0.32137614,8046 -195412,COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1Cl,0,0.22646438,12616 -195415,Cc1nn(CC(=O)Nc2c(F)cc(F)cc2Br)c(=O)c2cccn12,0,0.20778586,13737 -195429,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCCC3=O)n12,0,0.09843348,21629 -195434,CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)c3ccc(C)cc3)cc21,0,0.19248277,14819 -195438,CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.19425318,14682 -195445,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.12656654,19774 -195446,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccccc3)C2)s1,0,0.18105899,15667 -195450,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)Cc3ccccn3)no2)cc1,0,0.2835535,9544 -195457,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)n(C)n2)c1,0,0.3544588,6981 -195468,CCOC(=O)c1c(S(=O)(=O)N2CCC(C)CC2)c(C)n(C)c1C,0,0.21369514,13388 -195474,CCOC(=O)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(C)n(C)c1C,0,0.3295693,7756 -195476,CCOC(=O)c1c(S(=O)(=O)Nc2ccccc2OCC)c(C)n(C)c1C,0,0.33529595,7584 -195491,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)NCCN3CCOCC3)n12,0,0.17972198,15766 -195500,COc1cccc(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)c1,0,0.14415853,18419 -195508,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1)CC(C)O2,0,0.11610358,20473 -195510,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCCC(C)C4)CC3)n2)cc1,0,0.18469936,15386 -195531,CCc1nc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)no1,0,0.105536364,21168 -195537,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1,0,0.18600722,15287 -195538,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1Cl,0,0.36386192,6669 -195568,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.243893,11586 -195609,Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1,0,0.38674393,6018 -195614,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl,0,0.25360563,11047 -195643,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,0,0.29201967,9177 -195647,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1,1,0.8692547,170 -195665,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1C,0,0.27513066,9956 -195672,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1OC,0,0.10161103,21432 -195676,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(F)cc4)C3)ccc21,0,0.1552828,17551 -195682,COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1,0,0.7811951,549 -195689,CN(C(=O)CSc1nnc(N)s1)C1CCCCC1,0,0.092587195,21946 -195693,Cn1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.17448373,16103 -195702,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1Cl,0,0.32372177,7953 -195707,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1Cl,0,0.25204545,11138 -195719,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC,0,0.18774885,15138 -195720,CCOc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.28559807,9458 -195723,Cc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(C)c1,0,0.24646367,11458 -195732,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.26376477,10533 -195733,O=S(=O)(NCc1ccc(F)cc1)c1ccc(-n2cnnn2)cc1,0,0.16639172,16708 -195738,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.18375401,15463 -195756,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)cc1,0,0.20109786,14192 -195767,CC1CN(C(=O)CCC(=O)NC2CCCCC2)c2ccccc2S1,0,0.09789761,21669 -195777,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,0,0.12569335,19826 -195785,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2cccc(Cl)c2)CC1,0,0.3210131,8059 -195800,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)Cc1ccccc1)OCC(=O)N2,0,0.15088214,17913 -195823,Cc1ccc2c(=O)cc(C(=O)NC3CCS(=O)(=O)C3)oc2c1,0,0.1757881,16013 -195824,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.20561971,13880 -195832,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.116353,20457 -195837,Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)n[nH]1,0,0.06789768,22997 -195846,O=C(CCC(=O)N1CCSc2ccccc21)Nc1cccc(F)c1,0,0.16874807,16532 -195870,Cc1cc(C)c(S(=O)(=O)NCc2cn3ccccc3n2)c(C)c1,0,0.23479533,12081 -195879,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(Br)c1,0,0.36127564,6749 -195881,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1,0,0.2938205,9114 -195888,CC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.24006946,11795 -195899,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.18872885,15080 -195921,COc1cc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.18843643,15103 -195928,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,0,0.17075191,16399 -195940,CCn1ccnc1CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.0640052,23106 -195941,CC(C)c1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,0,0.18007961,15738 -195951,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.18008988,15735 -195966,CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.15719493,17400 -195967,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3c(Cl)cc(OC)cc3OC)cc2NC1=O,0,0.19048741,14960 -196000,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.18957865,15024 -196034,COc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.23084988,12336 -196039,COc1ccccc1CCNC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.10925269,20922 -196042,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(C)CC2)cc1,1,0.4989737,3588 -196046,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccc(C)cc5)C4)nc32)cc1,0,0.19124033,14904 -196056,COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C)CC5)CC4)nnc(C)c3c2C)cc1,0,0.24067931,11771 -196063,O=C(c1ccsc1)N1CCCC(Nc2cccc(F)c2)C1,0,0.161999,17016 -196068,COc1cccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c1,0,0.06709121,23025 -196075,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(F)cc1,0,0.11771306,20376 -196086,CC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.13879143,18856 -196103,COc1ccccc1CNC(=O)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.36523086,6614 -196109,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1,0,0.3927863,5851 -196121,CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2NC1=O,0,0.22096255,12958 -196122,Cn1nc(C(=O)N2CCC(C(N)=O)CC2)c2c1-c1ccccc1SC2,0,0.11464627,20577 -196140,COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.121879056,20072 -196153,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C,0,0.32391924,7945 -196160,CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1,0,0.3485583,7148 -196162,CCN1CCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)CC1,0,0.17138165,16355 -196174,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3C)cc2CC1C,0,0.111011475,20819 -196178,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c1,0,0.12805396,19659 -196181,CCc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccc(OC)cc3)c(=O)[nH]c2c1,0,0.5676079,2542 -196193,CC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)SCCO1,0,0.5723597,2493 -196219,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(C)cc2)c[nH]1,0,0.22091436,12964 -196232,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1,0,0.23620236,12014 -196233,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1,0,0.18872015,15081 -196235,CCc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.30892605,8515 -196247,O=C(NCC1CCCO1)c1cc(-c2ccccc2F)no1,0,0.1488196,18053 -196268,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.26577362,10439 -196279,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)c1,0,0.29512364,9066 -196286,COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.29845965,8940 -196296,CCCCN(C)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.15600857,17504 -196307,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccc(F)cc4)cc3[nH]c2=O)cc1,0,0.56142414,2610 -196358,CC(C)CN(CC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.14237061,18572 -196367,COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c[nH]1,0,0.18581644,15301 -196375,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1OC,0,0.08974471,22092 -196384,CC1CN(C(=O)CCC(=O)NCCCc2ccccc2)c2ccccc2O1,0,0.06806689,22994 -196446,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.16042614,17132 -196447,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.16408785,16855 -196450,CC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccccc3)cc21,0,0.19812469,14402 -196453,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.25363177,11046 -196469,CCOc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.15406723,17659 -196470,CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(F)c3)CC2)c2ccccc2O1,0,0.17105788,16378 -196480,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCCC4)C3)cc2CC1C,0,0.100450456,21502 -196487,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.26689366,10387 -196488,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4)CC3)cc2CC1C,0,0.20470281,13944 -196493,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)cc2CC1C,0,0.08425826,22364 -196497,COc1ccc(OC)c(CNC(=O)c2ccc(C)c(NC(=O)C3=C(C)OCCS3)c2)c1,0,0.27649918,9892 -196500,CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCCCC2C)SCCO1,0,0.23539397,12046 -196526,CC(=O)c1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.21954222,13040 -196541,CCOc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.27797192,9833 -196557,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC3(CC1)OCCO3)CCO2,0,0.11561482,20506 -196566,CN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1,0,0.08822232,22180 -196572,Cc1c(C(=O)N2CCCCC2C)sc2nc3n(c(=O)c12)CCC3,0,0.31741875,8195 -196579,Cc1cc(C)cc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)c1,0,0.21087031,13553 -196580,CC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)c1,0,0.46798667,4157 -196582,CCN(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1,0,0.232935,12185 -196584,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.30146942,8810 -196605,CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.080709726,22542 -196606,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2,0,0.2764909,9893 -196633,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.15059362,17935 -196634,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2,0,0.40006256,5658 -196638,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)c2ccccc2O1,0,0.14810823,18107 -196666,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C,0,0.14127953,18666 -196667,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2CC1C,0,0.09890151,21600 -196668,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC(C)C4C)CC3)cc2CC1C,0,0.14149903,18650 -196678,COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1OC,0,0.1734719,16190 -196685,CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)SCCO1,0,0.24889031,11325 -196693,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.1970528,14471 -196711,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c(OC)c1,0,0.15824485,17301 -196726,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC,0,0.080574594,22549 -196743,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CC(C)CC(C)C1)CCO2,0,0.07041114,22919 -196755,COc1ccc(OC)c(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)c1,0,0.076056175,22711 -196772,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)C1,0,0.11281576,20698 -196777,COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C,0,0.22902046,12468 -196785,CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2OC)cn1C,0,0.32077515,8072 -196791,COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)cn1C,0,0.18279828,15537 -196811,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.35490876,6965 -196818,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.31165206,8421 -196846,CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC(C(N)=O)CC2)SCCO1,0,0.22349358,12808 -196858,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.13095845,19461 -196862,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1,0,0.21671224,13219 -196870,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br,0,0.18230098,15575 -196875,CCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.062515534,23145 -196877,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.28613445,9437 -196891,COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c[nH]1,0,0.12055638,20161 -196892,CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.14161682,18639 -196936,CCOC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1,0,0.11618464,20466 -196955,CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.25863293,10798 -196977,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.2983796,8945 -196990,CC(C(=O)NCCc1ccc(Cl)cc1)n1c(=O)c2cccn2c2cccnc21,0,0.30382454,8717 -196992,CN(Cc1ccccc1)C(=O)CCn1c(=O)c2cccn2c2cccnc21,0,0.18747161,15166 -197001,Cc1nn(C(=O)CCC(=O)NCc2cccc(F)c2)c2ccccc12,0,0.13670875,19032 -197017,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.5124226,3353 -197020,CCc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.21739075,13168 -197021,COc1cccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)c1OC,0,0.14331138,18492 -197034,CCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.18129945,15652 -197049,COc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1,0,0.286019,9442 -197090,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(Br)cc1,0,0.13590918,19097 -197106,Cc1ccccc1OC(C)C(=O)Nc1cccnc1,0,0.12440141,19903 -197110,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC1CCC(C)CC1,0,0.17768472,15895 -197115,Cc1cc2c(cc1S(=O)(=O)NCC(C)c1ccccc1)n(C)c(=O)c(=O)n2C,0,0.20739232,13763 -197133,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1,0,0.21343045,13399 -197134,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,0,0.057018574,23281 -197168,O=C(NCCN1CCOC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.14585683,18273 -197178,COc1ccc(CCN2CC(C(=O)N3CCCCCC3)CCC2=O)cc1,0,0.1084903,20977 -197183,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.62674767,1813 -197192,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(F)c1,0,0.076427825,22702 -197210,CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)cc1,0,0.17444889,16107 -197229,COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.3237571,7951 -197253,O=C(NNC(=S)Nc1ccccc1)c1cccnc1,0,0.11028218,20865 -197286,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.44869596,4538 -197295,CCN1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.20844425,13709 -197300,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCCC1,0,0.14306663,18515 -197338,Cc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1,0,0.10313365,21329 -197347,COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14166209,18635 -197348,CC1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1,0,0.2990896,8908 -197361,COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1,0,0.543114,2874 -197375,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10031281,21516 -197377,COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.40145677,5608 -197406,CN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1003314,21514 -197411,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,0,0.19363208,14732 -197413,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,0,0.15194339,17825 -197431,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.18592685,15291 -197432,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.091446124,22005 -197437,COc1ccc(N2CCN(C(=O)CC(C)S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.1281033,19655 -197442,Cc1ccc(N(C)C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.12899911,19580 -197449,COc1ccc(CCNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.04776037,23424 -197454,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCOCC1)C(=O)c1cccnc1O2,0,0.12056381,20160 -197455,CC(=O)c1cccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)c1,0,0.5307582,3048 -197461,Cc1ccc2c(c1)N(CC(=O)NC1CCC(C)CC1)C(=O)c1cccnc1O2,0,0.1409412,18693 -197473,CCCCCn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.12463006,19887 -197475,Cn1c(CCNC(=O)c2ccco2)nc2cc([N+](=O)[O-])ccc21,0,0.30410907,8701 -197476,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.122859284,19991 -197485,CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.11849242,20319 -197487,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1Br,0,0.3565177,6907 -197491,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.2845686,9502 -197497,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccn1,0,0.41189906,5338 -197498,CCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(F)cc1,0,0.37163383,6433 -197513,Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)NCC1CCCO1)n2C,0,0.31026998,8472 -197523,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCC3)c2)CC1,0,0.09233368,21956 -197535,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1OC,0,0.1220687,20047 -197539,COc1cc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1OC,0,0.1801701,15731 -197541,CC(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.092080906,21974 -197546,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1ccccc1F,0,0.54469484,2846 -197608,CC1CCN(c2ccc3nnc(CCC(=O)NCC(C)c4ccccc4)n3n2)CC1,0,0.13099201,19458 -197617,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.122905985,19987 -197624,Cc1ccc2c(c1)N(CC(=O)NCCCc1ccccc1)C(=O)c1cccnc1O2,0,0.2179453,13132 -197631,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1C,0,0.38527063,6053 -197633,COc1cc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc(OC)c1,0,0.10644358,21105 -197659,COc1ccc(OC)c(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.2615085,10640 -197682,CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.1809025,15680 -197692,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccc(F)cc4F)C3)n2)cc1,0,0.39852914,5703 -197711,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(C)o4)CC3)cc2CC1C,0,0.18349788,15489 -197719,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)n(C)n1,0,0.22315393,12828 -197721,O=C(N/N=C/c1ccccc1O)C(=O)N1CCCCCC1,0,0.23255396,12212 -197723,O=S(=O)(c1cccc2cccnc12)N1CCCCC1,0,0.22739035,12549 -197729,Cc1cccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c1C,1,0.59607685,2183 -197735,COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C,0,0.50216234,3531 -197747,Cc1cccc(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)c1,0,0.14937443,18012 -197751,CC(C)N(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.57095546,2502 -197763,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)cc1F,0,0.09697554,21716 -197781,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1OC,0,0.11728018,20399 -197792,CCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccccc2OC)o1,0,0.051571168,23378 -197796,C=CCOc1cccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.15145779,17867 -197809,Cc1nnc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)o1,0,0.17187323,16317 -197811,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1,0,0.103104055,21332 -197817,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.2790719,9771 -197819,O=C(COc1ccccc1)N/N=C/c1cccc2cccnc12,0,0.5571897,2678 -197821,COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1OC,0,0.57754564,2425 -197826,CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.16843185,16563 -197829,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCCCC3)c(=O)c21,0,0.18927048,15049 -197836,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1,0,0.22569898,12660 -197839,O=C(CN1CCOC1=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.056031376,23304 -197842,CC(C)n1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cn1,0,0.26259592,10588 -197862,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(C)c1,0,0.09478539,21825 -197875,CCOc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.15666232,17444 -197879,COc1ccc(OCC(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.4013271,5610 -197886,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,0,0.07408983,22779 -197888,CCOc1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.45248166,4451 -197901,O=S(=O)(c1ccc(Br)s1)N1CCC2(CC1)OCCO2,0,0.21088006,13552 -197919,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(Br)cc1,0,0.13181989,19387 -197922,O=C(Nc1ccccc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.35652992,6906 -197930,COc1ccccc1C(=O)Nc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1,0,0.17065763,16405 -197954,CN(CC1COCCO1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.18133822,15649 -197967,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.23018058,12384 -197989,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.16947733,16481 -198012,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1,0,0.096996404,21715 -198015,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCCC1,0,0.1380394,18918 -198027,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.36098883,6758 -198028,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.22232118,12879 -198031,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.16660458,16696 -198045,CCOc1ccccc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.15221845,17802 -198050,Cc1cc(NC(=O)c2ccccc2F)cc(C)c1OCC(=O)N1CCOCC1,0,0.14683409,18195 -198051,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(c2ccccc2)C1,0,0.08961856,22098 -198063,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1,0,0.2548204,10973 -198084,NC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1,0,0.17885718,15811 -198089,O=C(Nc1nncs1)C1CC(=O)N(C2CCCC2)C1,0,0.13030776,19506 -198096,CCCn1c(C)nnc1SCC(=O)NC1CCCCC1,0,0.10437088,21244 -198100,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(F)cc1,0,0.1307783,19481 -198102,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl,0,0.2013759,14163 -198106,Cc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)no1,0,0.13295163,19296 -198107,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.27956468,9744 -198108,O=C(Nc1nncs1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.1383882,18889 -198116,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.21743912,13165 -198120,COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C#N,0,0.517537,3269 -198158,Cc1ccc(-c2nnc(COC(=O)c3ccco3)o2)cc1,0,0.17246194,16269 -198164,Cc1nc2nc(NC(=O)c3ccco3)nn2c(C)c1Cl,0,0.2987007,8923 -198169,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2Br)CC1,0,0.17518103,16060 -198179,Cc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,0,0.23039722,12369 -198199,Cc1ccc(N2CC(C(=O)N3CCCCC3)CC2=O)cc1C,0,0.103097394,21335 -198200,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccccc2F)CC1,0,0.10561714,21161 -198203,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)c(C)c1,0,0.16765314,16610 -198204,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.1206734,20153 -198209,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1Br,0,0.20898712,13679 -198232,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1,0,0.20015709,14267 -198233,COc1ccnc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.27327698,10056 -198263,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1,0,0.21178767,13476 -198287,CC(c1ccco1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccn1,0,0.15793061,17329 -198299,N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1,0,0.07940147,22610 -198324,COc1ccc(CNC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC,0,0.40007058,5657 -198333,O=C(O)c1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1Cl,0,0.14093614,18694 -198336,CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2CC,0,0.29177698,9187 -198344,NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1,0,0.055582047,23317 -198358,CN(C(=S)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1,0,0.6904666,1209 -198398,Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCO3,0,0.28095284,9678 -198408,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.19657902,14498 -198410,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1csnn1)c1ccccc1F,0,0.10485587,21208 -198441,COc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.21757233,13155 -198450,O=[N+]([O-])c1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.45262325,4446 -198468,COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,1,0.7514044,748 -198469,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1,0,0.24915321,11309 -198470,Cc1ccccc1C(=O)NCCCn1ccnc1,0,0.21270631,13429 -198487,Cc1cccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.16549286,16762 -198501,Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.1219618,20061 -198523,Cc1cc(S(=O)(=O)NCCc2ccccc2)ccc1-n1cnnn1,0,0.26310968,10564 -198541,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.123388,19965 -198543,Cc1cccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2C)c1,0,0.0970415,21712 -198551,N#Cc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.10127618,21452 -198555,COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1,0,0.72155976,977 -198566,O=C(O)c1cc(S(=O)(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1O,0,0.67013407,1379 -198587,CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.24791105,11371 -198593,CCOC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.13241312,19344 -198594,O=C(NCCN1CCN(C(=O)c2ccccc2Cl)CC1)C(=O)NCc1ccccc1,0,0.17758319,15899 -198598,COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2ccnc2)cc1,0,0.07335472,22803 -198612,CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1,0,0.2562468,10917 -198613,CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.18275376,15543 -198614,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1,0,0.17207472,16298 -198643,CCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1,0,0.091949336,21981 -198660,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.12998033,19522 -198671,CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1363796,19054 -198686,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.32476032,7922 -198691,COc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,0,0.1590276,17242 -198692,CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1,0,0.27479473,9969 -198706,CCOc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1OC,0,0.14389078,18447 -198762,COc1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccco2)c1,0,0.5783014,2416 -198781,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.26967713,10254 -198809,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1,0,0.17196673,16302 -198832,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.1601295,17158 -198833,COc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,0,0.4854003,3854 -198846,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.09193373,21983 -198848,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.3814414,6153 -198867,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C,0,0.47261354,4076 -198888,CCc1nnc(NS(=O)(=O)c2ccc(NCc3ccccc3O)cc2)s1,0,0.5655661,2560 -198893,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.16715501,16650 -198899,O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccco1,0,0.17195942,16304 -198908,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.12899221,19581 -198914,O=C(NCCNC(=O)c1ccco1)c1ccco1,0,0.14049925,18729 -198924,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.09926986,21574 -198940,COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1,0,0.42252225,5081 -198941,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2C)c1,0,0.54097635,2901 -198943,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(C(F)(F)F)cc1,0,0.4427594,4667 -198962,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.21557301,13304 -198966,COc1cccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.16146484,17061 -198977,Cc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.088940285,22134 -198978,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1,0,0.20046107,14239 -198981,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.27536204,9942 -198986,Cc1ccc(NC(=O)CN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.14733352,18154 -198987,CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)CC1,0,0.06533132,23066 -199006,Cc1ccnc(N2CCCC(C(=O)Nc3ccc(C)c(C)c3)C2)n1,1,0.22340468,12818 -199020,Cc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1,0,0.4970792,3627 -199023,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.34315184,7315 -199047,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.12425244,19915 -199058,CC1(C)CC(NC(=O)COc2ccc(Cl)cc2Cl)CC(C)(C)N1,0,0.14617045,18250 -199064,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.26797596,10333 -199071,Cc1sc2ncnc(SCC(=O)N3CCCCC3)c2c1C,0,0.2588232,10787 -199074,O=C(COc1ccc2ccccc2c1)N1CCNCC1,0,0.13984841,18779 -199085,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.28818646,9339 -199086,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.22865431,12486 -199088,O=S(=O)(Nc1ccccc1Br)c1cccs1,0,0.22924404,12446 -199114,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18637036,15256 -199117,CCc1c(C)nc(N)n2c(SCC(=O)NC3CCCCC3)nnc12,0,0.09243319,21952 -199120,O=C(c1ccco1)N1CCN(Cc2nnnn2C2CCCCC2)CC1,0,0.061441198,23173 -199131,CC1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1,0,0.089059904,22128 -199144,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.122205615,20037 -199153,CC(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.09407108,21857 -199161,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)c1,0,0.11372684,20637 -199166,COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.09995274,21533 -199176,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)c(OC)c1,0,0.098759495,21611 -199180,COc1cc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)cc(OC)c1OC,0,0.6258371,1821 -199185,Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.07550337,22731 -199196,Cc1ccccc1NC(=O)NC1(C(=O)N2CCC(C(N)=O)CC2)CCCCC1,0,0.07153053,22876 -199197,Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCOCC3)c(C)cc2C)cc1,0,0.29595497,9033 -199209,COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3)CC2)cc1,0,0.14103836,18688 -199210,COc1cccc(OC)c1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O,0,0.4404295,4711 -199218,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.34160435,7358 -199221,O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.12953879,19555 -199224,Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cn1,0,0.15723191,17398 -199225,CCCOc1cccc(C(=O)NCCNC(=O)c2ccc(C)nc2)c1,0,0.14841315,18085 -199226,CCOc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1598255,17182 -199227,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.16471688,16810 -199251,Cc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0,0.24135661,11734 -199259,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C,0,0.14390509,18445 -199271,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)c1,0,0.19187845,14877 -199282,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.4104582,5378 -199290,COc1ccc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.10974824,20896 -199292,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.14400508,18433 -199298,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccco2)c1N,0,0.42167023,5103 -199313,Cc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccccc12,0,0.16391161,16867 -199323,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1cccc(Cl)c1)c1ccco1,0,0.16181593,17035 -199341,CCc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.2938096,9115 -199351,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.096457615,21746 -199369,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1,0,0.61659724,1931 -199371,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,0,0.17066921,16404 -199379,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.11750705,20386 -199397,Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C\c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.41603655,5246 -199405,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.06471431,23085 -199408,CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O,0,0.2725805,10089 -199411,CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2,0,0.09307954,21917 -199412,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1cccc(F)c1,0,0.20953718,13638 -199424,CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.29106346,9209 -199425,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C,0,0.28832644,9331 -199434,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.30756953,8576 -199441,CCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1278329,19680 -199453,COc1cc(NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1,0,0.4894595,3770 -199457,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cn2)cc1,0,0.39584643,5770 -199461,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1,0,0.17151552,16343 -199462,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.14951786,18004 -199478,Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)NC1=NCCS1,0,0.2133692,13404 -199486,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.07768953,22667 -199518,COc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1,0,0.1845925,15394 -199519,O=C(N/C(=C\c1ccco1)C(=O)N1CCC(O)CC1)c1ccccc1,0,0.052355774,23368 -199520,COc1ccccc1N1CCN(C(=O)c2ccco2)CC1,0,0.2183538,13107 -199527,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O,0,0.1818401,15618 -199553,CC(=O)Nc1nc2c(C)cc(NC(=O)C3CCCCC3)cc2s1,0,0.53075325,3049 -199563,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccco2)c1N,0,0.4507365,4490 -199567,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1F,0,0.32623443,7862 -199579,COc1cc(NC(=O)CSc2nnnn2C2CCCC2)cc(OC)c1,0,0.14471841,18371 -199582,COc1ccc(NC(=O)CSc2nnnn2C2CCCC2)c(OC)c1,0,0.11466198,20575 -199595,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC,0,0.20324036,14038 -199598,O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCCC1,0,0.07404462,22781 -199624,Cc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1C,0,0.16054466,17124 -199627,O=C(NC1CC1)c1sc2ccccc2c1Cl,0,0.34400684,7295 -199629,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc2c(Br)cccc12,0,0.70484006,1100 -199644,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)COc1cccc(C)c1,0,0.2578739,10830 -199650,Cn1c2ccccc2c2nnc(SCC(=O)NC3CCCC3)nc21,0,0.21152946,13497 -199667,O=C(CSc1nc2ncccc2[nH]1)NC1CCCCC1,0,0.14700097,18190 -199670,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.068704516,22974 -199672,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.15664601,17446 -199693,COc1cccc(NC(=O)NC2(C(=O)N3CCC(O)CC3)CCCCC2)c1,0,0.10192301,21416 -199698,COc1ccccc1NC(=O)NC1(C(=O)N2CCC(C)CC2)CCCCC1,0,0.059454896,23229 -199705,COc1ccc(NC(=O)NC2(C(=O)N3CCCC3)CCCCC2)cc1,0,0.14268918,18550 -199714,CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,0,0.5222238,3192 -199721,COc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccccc2F)NC(C)=O)CC1,0,0.040390346,23489 -199726,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.06731755,23019 -199735,CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.5049754,3476 -199738,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.30074438,8834 -199747,CSc1nsc(SCC(=O)Nc2ccc(F)cc2F)n1,0,0.19842651,14383 -199748,Cc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.26070023,10677 -199749,Cc1csc(SCC(=O)Nc2nncs2)n1,0,0.17151436,16344 -199753,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.12154972,20104 -199764,CC1(C)NC(=O)N(CC(O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)C1=O,0,0.19566192,14571 -199794,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.07697921,22688 -199837,CCOc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.13283205,19312 -199853,O=C(Nc1ccc2c(c1)OCCO2)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.2232329,12823 -199859,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc(OC)c1,0,0.1006246,21493 -199872,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.07420837,22772 -199882,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1,0,0.16854808,16550 -199913,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1,0,0.18546864,15333 -199923,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC(CO)C1)c1ccccc1,0,0.05210111,23371 -199951,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCC1,0,0.11155966,20776 -199988,CC(C)CC(NC(=O)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(=O)N1CCCC1C(N)=O,0,0.08260956,22451 -200024,Cc1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1C,0,0.3345758,7613 -200057,COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)c1,0,0.14392155,18443 -200067,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1,0,0.15176754,17841 -200071,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1cccc(O)c1,0,0.22933735,12440 -200072,O=C(c1ccc2ccccc2c1)N1CCCCC1,0,0.28979784,9268 -200075,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccccc1,0,0.14894104,18046 -200079,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccccn2)c(OC)c1,0,0.15532908,17547 -200084,C=CCOc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1OC,0,0.18399172,15442 -200089,O=C(NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.12959749,19548 -200109,O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1ccc(F)cc1)NC1CCCC1,0,0.29056448,9224 -200125,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.23350814,12157 -200126,COCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.082602784,22452 -200143,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.05526397,23325 -200171,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.2067835,13814 -200196,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.12453473,19893 -200206,O=C(NC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)C1CCCCC1,0,0.12415916,19920 -200213,CN1CCN(C(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)CC1,0,0.10392709,21284 -200227,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1,0,0.062255915,23152 -200234,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.14523636,18322 -200255,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1cccc(Cl)c1,0,0.12773387,19694 -200260,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.14745227,18147 -200268,Cc1nc(NC(=O)CSc2nnc(-c3ccncc3)n2C)sc1C,0,0.19202799,14862 -200277,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2ccccc2)CC1,0,0.120207444,20195 -200280,COCCn1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1,0,0.10476096,21214 -200296,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1ccccn1,0,0.09711402,21707 -200316,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,0,0.106070526,21137 -200321,COc1cc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)nc2)cc(OC)c1OC,0,0.7056753,1093 -200357,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccco1,0,0.11869183,20301 -200364,COc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1,0,0.15997407,17169 -200370,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1,0,0.07605926,22710 -200372,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl,0,0.37757224,6259 -200379,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1,0,0.16325305,16910 -200393,CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1,0,0.27705333,9869 -200396,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c(C)c1,0,0.10819982,20998 -200398,Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.11174181,20763 -200420,O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.18091673,15678 -200441,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1,0,0.08250735,22457 -200450,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.14469583,18374 -200452,Cc1cc(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c(C)c1,0,0.5855644,2313 -200460,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.09157498,21998 -200468,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.13256599,19332 -200473,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)c1,0,0.25569275,10940 -200486,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.18517491,15349 -200491,O=C(c1ccc(F)cc1F)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.30782804,8563 -200497,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.20013005,14269 -200500,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC1,0,0.056052368,23303 -200506,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.30013645,8864 -200507,Cc1cc(S(=O)(=O)N2CCCC(C)C2)ccc1-n1cnnn1,0,0.24745058,11391 -200508,CC(OC(=O)c1cccs1)C(=O)NC1CC1,0,0.12971883,19540 -200509,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.16127056,17072 -200518,O=C(NCc1ccccc1)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.18667375,15224 -200561,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.14198363,18613 -200564,CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16396217,16861 -200566,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1,0,0.14017865,18752 -200569,O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCOCC1,0,0.11800161,20352 -200571,O=C(NCc1ccncc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.08684389,22244 -200580,CCCc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)c(Cl)cc12,0,0.13078006,19480 -200585,CCC(C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.17629929,15986 -200587,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1357074,19114 -200593,CCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.110728085,20837 -200599,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C,0,0.11175461,20762 -200600,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c(C)c1,0,0.12891063,19588 -200605,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.23467484,12085 -200637,Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.31536862,8288 -200640,O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1,0,0.42437372,5046 -200642,Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1C,0,0.17783907,15881 -200648,O=C(O)c1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1,0,0.6530226,1542 -200652,Cc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1,0,0.21153119,13495 -200659,COc1ccc(CCNCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.1798072,15757 -200668,O=C(CSc1nnc(-c2ccc(O)cc2)o1)NNC(=O)c1ccncc1,0,0.09818282,21652 -200673,O=C(CSc1nncn1-c1ccccn1)Nc1ccccc1Cl,0,0.2409102,11763 -200679,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccs1,0,0.10486749,21207 -200702,Cc1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2C)CC1,0,0.10786028,21024 -200714,CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccco1,0,0.080028504,22581 -200716,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1,0,0.13091676,19468 -200720,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14497513,18344 -200738,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1)c1ccco1,0,0.23807773,11905 -200742,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(Cl)cc1Cl,0,0.21122934,13521 -200743,COc1ccc(S(=O)(=O)NCc2cccnc2)c2ccccc12,0,0.36338747,6684 -200754,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.40318042,5554 -200759,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1cccc(Cl)c1,0,0.15791845,17333 -200767,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.21185993,13473 -200777,O=C(Nc1ccccc1Br)c1ccc2nccnc2c1,0,0.3034031,8734 -200811,COc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CC1,0,0.13703342,19001 -200820,O=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCCC1,0,0.13914679,18830 -200823,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.14473467,18370 -200837,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.136746,19028 -200844,COC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C)nc1C,0,0.40382794,5535 -200855,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)cc1C,0,0.098300576,21636 -200856,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.11510578,20544 -200868,O=C(NCc1ccco1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.11467848,20573 -200884,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2,0,0.22681236,12593 -200896,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.13594282,19093 -200910,CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O,0,0.13172852,19396 -200912,CCC(C)(C)n1nnnc1C(C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.12281925,19993 -200915,O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1,0,0.22118044,12944 -200917,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1,0,0.116356015,20456 -200930,N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3,0,0.58910483,2271 -200933,COC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.12973121,19537 -200935,Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1C,0,0.0856959,22293 -200949,CCOc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.112142175,20742 -200957,Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.098288424,21638 -200963,Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)OCO3)n1,0,0.09146336,22003 -200978,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1,0,0.2611811,10654 -201001,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.20498234,13918 -201002,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.1187621,20293 -201014,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCC1,0,0.100619204,21494 -201023,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C,0,0.08750439,22214 -201028,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1,0,0.0862345,22273 -201032,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.13191126,19377 -201041,Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1C,0,0.06897173,22963 -201054,CCOC(=O)c1sc(NC(=O)COc2ccc3c(c2)OCO3)nc1C,0,0.29885027,8918 -201055,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)c1C,1,0.1953728,14593 -201058,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1Cl,0,0.101690784,21429 -201070,O=C(CS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.41966558,5153 -201102,COc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.0822732,22471 -201123,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NCC1CCCO1,0,0.10322834,21321 -201147,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1cccc(F)c1)Nc1ccccn1,0,0.09476897,21826 -201156,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)c1C,0,0.19085692,14937 -201159,Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1,0,0.10436891,21245 -201160,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cl,0,0.1341438,19212 -201167,COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.14774059,18133 -201176,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1,0,0.31907627,8142 -201184,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccnc1,0,0.19479968,14629 -201195,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1C,0,0.20128398,14171 -201197,CCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.21170412,13486 -201198,O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.11528726,20535 -201206,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(Br)cc1,0,0.13756587,18961 -201217,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccccc3Cl)C2)no1,0,0.102579474,21361 -201224,COc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1,0,0.10607955,21135 -201227,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.07105674,22895 -201251,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c1,0,0.1189052,20272 -201252,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)cc1,0,0.20943795,13647 -201256,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12,0,0.057476528,23272 -201266,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.08109004,22520 -201289,CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)c1,0,0.18217841,15588 -201293,CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.17987864,15752 -201302,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.08922637,22118 -201311,CS(=O)(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.120324664,20179 -201312,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.17677565,15959 -201330,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccccc2)n1C,0,0.16978484,16465 -201331,COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1,0,0.20833282,13710 -201342,COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C,0,0.47261888,4075 -201372,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,0,0.12173329,20089 -201373,COc1ccccc1OCc1ccc(C(=O)NC2CCCCC2)o1,0,0.1849911,15361 -201375,O=C(COC(=O)c1cccnc1)Nc1cccc2ccccc12,0,0.15075353,17924 -201382,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.14350279,18479 -201393,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.08753239,22212 -201395,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(CC)cc1,0,0.1354351,19136 -201397,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1OC,0,0.38208872,6131 -201399,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C1CC1,0,0.14210577,18600 -201421,CC(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.1668853,16669 -201430,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.15191084,17828 -201436,CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1,0,0.15953487,17198 -201440,Cc1cc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C)no1,0,0.6973889,1168 -201456,CC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.09524038,21800 -201457,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.078312725,22648 -201458,COc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.125277,19852 -201464,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2,0,0.1038934,21289 -201471,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.10474752,21216 -201484,CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.28288645,9577 -201488,CCc1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1,0,0.21131273,13510 -201506,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1C,0,0.12015884,20201 -201510,CC1Oc2ccccc2N(CC(=O)N2CCCCCC2)C1=O,0,0.11265319,20710 -201517,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.14201584,18608 -201533,O=c1[nH]c(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.60520995,2074 -201539,O=C(O)c1cc(NC(=O)c2ccco2)cc(NC(=O)c2ccco2)c1,0,0.13051988,19495 -201556,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.2267763,12594 -201601,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2C)cc1,0,0.20519789,13904 -201605,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br,0,0.57938504,2400 -201612,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.098890714,21601 -201617,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.099039175,21589 -201619,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC,0,0.1178856,20360 -201621,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.3780828,6243 -201628,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12703359,19746 -201654,O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1F,0,0.09547256,21793 -201669,COc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1785091,15841 -201678,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)c1,0,0.5532757,2724 -201686,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.15552641,17535 -201728,CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCC1,0,0.13926846,18822 -201729,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.119949184,20209 -201749,COCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.124543495,19892 -201765,Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C,0,0.12606102,19808 -201805,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(C)c1,0,0.1263532,19787 -201814,CCOc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC,0,0.13876228,18857 -201816,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(C3CC3)n2CC)c1,0,0.15396415,17666 -201845,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15723237,17397 -201848,CCOCCCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.09568602,21785 -201850,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2)cc1,0,0.16016826,17155 -201875,COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,0,0.13770568,18944 -201883,O=C(NCCCNC(=O)c1cnccn1)c1cccc(Cl)c1,0,0.13506918,19161 -201887,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1cnccn1,0,0.21122308,13523 -201910,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1,0,0.114648566,20576 -201928,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.16212629,17007 -201932,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.1538105,17675 -201940,Cc1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1,0,0.13602665,19089 -201943,CCc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.14747685,18145 -201966,Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(F)cc3)c2=O)cc1,0,0.47701746,3998 -201992,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)s1,0,0.16685723,16676 -201997,Cc1cccc(NC(=O)CSc2ncnc3sc(C)cc23)c1,0,0.60555655,2069 -202005,CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.17704816,15934 -202012,COc1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.38973254,5935 -202014,COc1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.23143485,12298 -202024,O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccco1,0,0.18604203,15281 -202029,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.05773299,23266 -202055,O=C(NC1CCCCC1)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CC1,0,0.19605945,14542 -202068,O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CCCCC1,0,0.056524724,23292 -202084,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.120499,20168 -202085,COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.09958874,21561 -202088,Cc1occc1C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.30776048,8565 -202092,Cc1cc(OC(C)C(=O)Nc2cccnc2)ccc1Cl,0,0.18480697,15372 -202096,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)CC2)cc1,0,0.13113844,19444 -202103,COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1C(=O)N1CCOCC1,0,0.110702075,20840 -202109,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1,0,0.26654646,10402 -202117,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.14082715,18704 -202161,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.094459265,21840 -202188,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.33711547,7524 -202189,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)c(C)c1,0,0.2658953,10432 -202193,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1,0,0.13018085,19513 -202203,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1ccccc1C(F)(F)F,0,0.1464658,18226 -202207,COc1cc(SC)ccc1C(=O)NCCNC(=O)c1nonc1N,0,0.1288951,19590 -202222,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.096881375,21720 -202230,CN(Cc1cccc(F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.40220872,5583 -202240,CCC[C@@H](CN[C@@H](CNC)C(C)C)NCCCCc1ccccc1,0,0.41970706,5152 -202248,O=C1Nc2ccccc2C(=O)N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12,0,0.5187279,3247 -202249,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.21944371,13044 -202250,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.18964916,15019 -202259,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.17004536,16446 -202269,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.2876269,9363 -202289,N#Cc1ccc2[nH]c(CO)c(-c3ccccc3)c2c1,0,0.6220762,1870 -202293,OCCc1c[nH]c2cc(F)ccc12,0,0.25317037,11067 -202295,CC(C)C[C@@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.2178579,13136 -202303,Cc1ccc(CSc2nsc(C)c2C#N)cc1,0,0.5247041,3147 -202306,COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1,0,0.74276966,817 -202321,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC,0,0.13698593,19007 -202332,COc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4,0,0.29004067,9254 -202347,CCC(Oc1ccccc1F)C(=O)NCCN1CCOCC1,0,0.12117525,20124 -202348,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1,0,0.11425676,20609 -202374,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1,0,0.13444802,19193 -202419,O=C(COc1ccc2c(c1)OCO2)Nc1nncs1,0,0.0872307,22226 -202434,Cc1ccc(C)c(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1,0,0.08328306,22408 -202442,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07332133,22806 -202449,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.15363388,17692 -202455,CC(Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.08736136,22220 -202456,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.0774362,22673 -202459,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)CC1,0,0.0892267,22116 -202470,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1OC,0,0.1593922,17208 -202473,CC(CNC(=O)c1ccco1)NC(=O)c1ccco1,0,0.08626659,22272 -202481,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.16805373,16590 -202496,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19285193,14799 -202500,O=C(Nc1nccs1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.14421846,18412 -202504,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1,0,0.18888819,15067 -202505,Cc1occc1-c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.08408059,22372 -202514,CCc1cccc(CC)c1NC(=O)CSc1nnc(C2CC2)n1C,0,0.122780815,19999 -202522,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.09028485,22065 -202530,Cc1ccc(C(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1,0,0.06456099,23092 -202552,O=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCCC1,0,0.049460407,23404 -202559,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.16541307,16768 -202570,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.1922689,14842 -202612,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1F,0,0.11724409,20403 -202640,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1C,0,0.12027969,20187 -202642,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1,0,0.13552056,19132 -202643,CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)CC1,0,0.104178235,21265 -202661,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1Cl,0,0.2190807,13061 -202662,Cc1ccc(Cl)cc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.19051023,14958 -202677,Cc1cccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)c1,0,0.20091528,14210 -202678,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.1629942,16927 -202701,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1csnn1,0,0.14713705,18179 -202713,COc1ccc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)cc1,0,0.17660436,15966 -202718,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccccc2-c2ccc(C)o2)cc1,0,0.46522227,4202 -202721,O=C(CN(C(=O)C1CSC(=O)C1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.17975095,15765 -202728,CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)ccc3O)cc2)s1,0,0.625564,1823 -202742,CCn1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,1,0.48408505,3876 -202749,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.057766512,23264 -202753,COc1ccc2nc(SCC(=O)NC3CC3)c(C#N)cc2c1,0,0.43232888,4889 -202763,CCCc1cc2nnc(SCC(=O)N(C)C3CCCCC3)n2c(N)n1,0,0.08622281,22274 -202769,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.470818,4105 -202770,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1,0,0.08458714,22343 -202772,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc2c(c1)OCO2,0,0.7695075,627 -202779,Cc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)o1,0,0.58243036,2353 -202782,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc1,0,0.17330739,16200 -202787,CCc1nc(SCC(=O)Nc2ccccc2OC)n[nH]1,0,0.1550581,17573 -202794,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccn1,0,0.07297189,22819 -202796,O=C(CN1C(=O)c2cccc3cccc1c23)NC1CCCCC1,0,0.22717808,12563 -202807,Cn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,0,0.12121313,20118 -202812,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1,0,0.07315145,22810 -202827,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.31815574,8168 -202844,Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.13696894,19009 -202847,O=C(CN1C(=O)COc2ccccc21)NC1CCCC1,0,0.12883362,19595 -202850,Cc1cccc(-c2ocnc2C(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.22764072,12531 -202862,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1C(F)(F)F,0,0.31993034,8108 -202868,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc2ccccc2cc1O,0,0.49225894,3720 -202879,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.1823617,15571 -202884,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.16261217,16957 -202887,Cn1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)c2ccccc2c1=O,0,0.3451809,7250 -202906,NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.44617474,4604 -202912,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3C)o2)n1,0,0.5622292,2602 -202919,COCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.083525345,22399 -202920,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.19232845,14831 -202929,Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(C(=O)O)c2)c2ccccc2)cc1,0,0.13567607,19118 -202932,Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2F)c(O)c2ccccc21,0,0.39200658,5871 -202941,COc1ccccc1C(=O)NNC(=O)Cc1ccccc1,0,0.15208136,17814 -202968,CCCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.28066063,9698 -202975,COCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.08299364,22425 -202979,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1,0,0.3810128,6168 -203021,Cc1ccc(N2CC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1,0,0.13161899,19408 -203033,O=C(CSc1nnc(-c2cccc(F)c2)o1)NC1CCCC1,0,0.0925313,21948 -203036,COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC,0,0.41172528,5344 -203083,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccccn1,0,0.07945452,22607 -203087,CC(=O)NCCc1nc2cc(NC(=O)COc3cccc(C)c3)ccc2n1C,0,0.27251482,10091 -203093,Cc1cc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)no1,0,0.21769005,13148 -203095,Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)no1,0,0.18813556,15117 -203101,COc1ccc(C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)NCCC(C)C)cc1OC,0,0.11528605,20536 -203103,COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07598807,22715 -203117,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.11872811,20297 -203118,CCOc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16236123,16976 -203121,CCOCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.10618543,21127 -203152,COc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1,0,0.16329564,16909 -203177,Cc1ccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.13815297,18910 -203183,CC(C)C(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.12184657,20074 -203194,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.105676286,21157 -203195,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1,0,0.12176869,20082 -203241,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)c1,0,0.43823707,4755 -203246,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1,0,0.15905896,17240 -203262,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC2CC2)c(C)o1,0,0.18717614,15191 -203263,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1OCC,0,0.23360355,12152 -203268,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1OCC,0,0.16606514,16724 -203275,O=C(CCC(=O)N1CCOc2ccccc21)NCc1ccccn1,0,0.06924599,22954 -203276,CCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OCC,0,0.1006337,21492 -203305,COc1ccc(C)cc1NC(=O)C/C(C)=N/NC(=O)Cc1cccc2ccccc12,0,0.24131995,11736 -203308,O=C(CSC(=S)N1CCOCC1)c1cc(Br)cc(Br)c1O,0,0.25027794,11237 -203310,CCCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1,0,0.5571162,2680 -203317,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1,0,0.08185572,22489 -203325,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CC(C)CC(C)C2)c(C)o1,0,0.10424359,21260 -203341,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(OC)c(OC)c3)=C2)cc1,0,0.21595745,13280 -203360,CN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.15277724,17759 -203365,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)c(=O)[nH]c4cc3C)CC2)cc1,0,0.33011362,7749 -203370,Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1Br,0,0.1719219,16310 -203379,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c(OC)c1,0,0.28224012,9610 -203402,CCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.045408376,23445 -203408,COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1,0,0.2010555,14195 -203413,COc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.22846699,12491 -203414,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)cnc1N,0,0.4409063,4701 -203424,CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3cccc(Cl)c3)s2)CC1,0,0.2561383,10924 -203429,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.44179592,4684 -203434,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.26173276,10625 -203440,COc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC,0,0.1248085,19875 -203442,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)nc2s1,0,0.23070888,12351 -203476,CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0,0.060488973,23197 -203478,COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(O)cc1,0,0.258352,10805 -203490,CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.18654631,15238 -203507,CCOCCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11550563,20515 -203516,Cc1nn(C(C)C(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07727383,22680 -203519,CCC(C(=O)NCCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.12157939,20100 -203534,COc1cc(NC(=O)c2ccc3nsnc3c2)cc(OC)c1OC,0,0.48872188,3783 -203546,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1,0,0.07588031,22717 -203547,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1,0,0.1412707,18668 -203559,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.061389938,23174 -203561,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.12175242,20085 -203569,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.36478359,6625 -203581,O=C1CC(=O)Nc2cc(S(=O)(=O)NCc3cccs3)ccc2N1,0,0.1925235,14815 -203600,COc1ccc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.07841146,22643 -203608,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1,0,0.049183555,23407 -203609,COc1ccccc1CCNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.05741949,23274 -203632,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccc2C)c(C)n(C)c1C,0,0.38136852,6157 -203651,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.35709137,6891 -203655,Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2662576,10414 -203657,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O,0,0.13247626,19339 -203662,Cc1ccc(CN2CCSc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc32)cc1,0,0.3526897,7043 -203664,Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2,0,0.30752927,8577 -203686,Cc1cc(C)c(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(C)c1,0,0.4720542,4085 -203687,CCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.11062613,20845 -203693,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCCC1,0,0.25281838,11083 -203705,CCOc1ccc(CCNC(=O)c2ccc3nc(CC)c(CC)nc3c2)cc1,0,0.50662804,3448 -203706,CCN1CCN(CCNC(=O)c2ccc3nc(-c4cccc(C)c4)c(-c4cccc(C)c4)nc3c2)CC1,0,0.8939768,99 -203712,COc1cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc(OC)c1,0,0.23638594,12000 -203715,COc1ccc(OC)c(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.094915494,21812 -203716,COc1ccc(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1OC,0,0.0811375,22515 -203725,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1ccc(F)cc1F,0,0.08010403,22577 -203735,COc1ccc(N(C)C(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.29858154,8931 -203751,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)no1,0,0.14674328,18204 -203756,COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl,0,0.30158532,8805 -203767,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.37715605,6277 -203785,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.17934164,15786 -203818,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccco2)on1,0,0.46212992,4263 -203838,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.22378059,12788 -203840,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.26711497,10377 -203845,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.2178335,13138 -203861,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1OC,0,0.48718518,3816 -203865,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1,0,0.19123118,14907 -203894,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)sc3nc12,0,0.70960444,1063 -203897,CCCCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.20592883,13862 -203901,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1,0,0.096882276,21719 -203941,CCCCN(CC)CCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.16568856,16746 -203950,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.22037537,13002 -203963,Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1C,0,0.48530874,3857 -203965,Cc1[nH]c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2c1C,0,0.35379013,7012 -203977,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C,0,0.25680313,10888 -204002,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(C)CC2)cc1,0,0.27737343,9855 -204021,CCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.116986506,20420 -204024,CCOC(=O)C1CCCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1,0,0.06889525,22966 -204030,COc1ccc(CNC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1,0,0.267798,10343 -204031,Cc1cc(C)n(CCC(=O)N2CCc3ccccc32)n1,0,0.16071543,17111 -204040,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2)c1C(=O)N1CCCC1,0,0.16122232,17074 -204055,CC1CCCC(NC(=O)CN2C(=O)COc3ccccc32)C1C,0,0.20017466,14265 -204067,CC1CCN(CCCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1,0,0.18306027,15518 -204071,O=C(NCCCN1CCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.113148265,20675 -204073,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCCc1ccccc1,0,0.23402245,12120 -204084,CCc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.14279929,18536 -204090,COc1cccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1,0,0.19783717,14425 -204097,CC1=C(C(=O)Nc2ccc(CC(=O)NCc3ccc(OC(C)C)cc3)cc2)SCCO1,1,0.51043737,3376 -204103,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.4040427,5526 -204104,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.2659885,10428 -204110,Cc1cccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1C,0,0.22047402,12992 -204111,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(F)c2)c(C)n1C,0,0.1438613,18450 -204126,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.16175215,17043 -204130,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.08522277,22310 -204137,O=C(NC1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.22460999,12738 -204149,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.2759959,9917 -204152,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21,0,0.2804134,9707 -204158,COc1cc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc(OC)c1OC,0,0.22465348,12734 -204164,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC4CCCCC4C)C3)sc2n1,0,0.11964006,20233 -204166,CCc1nn(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc3occc3n12,0,0.30163702,8801 -204169,CCc1nn(C(C)C(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12,0,0.15957347,17195 -204211,Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C,0,0.14029409,18745 -204212,O=C(NCC1CCCO1)c1ccc2c(c1)ncn2-c1cccc(F)c1,0,0.18440557,15419 -204214,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1,0,0.08270509,22444 -204217,C/C(=N\NC(=O)CNC(=O)c1cccc(F)c1)c1ccco1,0,0.13989092,18776 -204236,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.3926048,5857 -204242,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(C)c(C)c3)nc2n1,0,0.15717213,17401 -204249,CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.115209006,20538 -204259,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC(C)C4)CC3)cc2CC1C,0,0.06957572,22941 -204263,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccn4)CC3)cc2CC1C,0,0.16239448,16971 -204291,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2)c1,0,0.2713015,10158 -204297,COc1cc([N+](=O)[O-])ccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.2176569,13151 -204302,CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1,0,0.28090104,9684 -204314,O=C(N/N=C/c1ccccn1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.41442865,5285 -204329,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1,0,0.08153476,22499 -204339,Cc1cc(C)cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1,0,0.45695683,4354 -204348,Cc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.27394637,10018 -204351,CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.16989231,16456 -204357,Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1,0,0.526862,3115 -204389,Cc1cccnc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.099026814,21591 -204395,Cc1cccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1C,0,0.21632475,13248 -204400,Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.7199265,998 -204408,O=C(NCC1CCCO1)c1ccc(F)c2ccccc12,0,0.18399107,15443 -204411,COC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.15406127,17660 -204419,CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=O)N=C2S1,0,0.5316719,3031 -204427,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.1772583,15920 -204438,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21,0,0.22018069,13016 -204448,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.27386338,10020 -204450,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.2720387,10113 -204454,COc1ccc(N(CC(=O)NCCc2cccc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.17471689,16084 -204460,COc1ccc(C(CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCCCC2)cc1,0,0.56566,2559 -204461,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(CCO)CC2)cc1,0,0.40785134,5442 -204464,O=C(NCc1ccc(F)cc1)C1CCCN(c2cnccn2)C1,0,0.23284882,12191 -204466,O=C(Nc1ccc(Cl)cc1)C1CCCN(c2cnccn2)C1,0,0.33719364,7519 -204468,Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)CC3CCCO3)c(C)c2cc1C,0,0.6780144,1308 -204476,CN(Cc1ccco1)C(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.1303471,19504 -204488,COc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12,0,0.12708785,19743 -204540,CCC(C(=O)NC1CCCCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.22293079,12845 -204550,CC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccccc21,0,0.12999843,19520 -204556,Cc1ccccc1NC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.57003516,2512 -204562,CCOC(=O)N1CCN(C(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.1009235,21474 -204577,CN(C)C(CNC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.21634144,13246 -204586,CCOC(=O)C(CCC(C)=O)C(=O)c1ccccc1,0,0.20705393,13787 -204602,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1,0,0.17774282,15892 -204603,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.12887034,19592 -204627,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C,0,0.28078622,9692 -204654,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1,0,0.27237627,10097 -204655,Cc1nc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)sc1C,0,0.19261211,14808 -204671,COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.39647946,5751 -204672,Cc1ccc(OCc2ccccc2Br)c([N+](=O)[O-])n1,0,0.4742425,4041 -204679,Cc1cc(Cl)c2oc(C(=O)N(C)CCc3cnn(C)c3)c(C)c2c1,0,0.44165295,4687 -204683,CSCc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)o1,0,0.2527852,11085 -204714,COC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.10412731,21269 -204721,CCOC(=O)c1[nH]ncc1CN1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.3362456,7546 -204723,O=C(Cn1cccn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.07985572,22589 -204742,COc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1C,0,0.20496868,13919 -204745,CC1(C)CC(NC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CCO1,0,0.34286854,7320 -204749,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1OC1CCN(C(C)=O)CC1,0,0.13387328,19236 -204772,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)N1CCOCC1,0,0.087171376,22229 -204788,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCCC2=O)cc1,0,0.12272954,20005 -204795,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1,0,0.10333397,21319 -204804,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.123949625,19931 -204809,CCCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)CC1,0,0.25078017,11205 -204816,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(C)o4)CC3)c2)c1,0,0.67412186,1351 -204831,O=C1CCCCN1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.09399252,21861 -204853,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.19652192,14504 -204860,C=Cc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.43552306,4821 -204876,O=C(NCCc1ccccc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.20249943,14093 -204877,O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F,0,0.08678929,22249 -204937,Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C,0,0.16390681,16870 -204946,COc1ccccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.12958132,19550 -204948,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2C)CC1,0,0.20017934,14264 -204969,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)cc21,0,0.24233566,11673 -204970,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)OC(C)C2)s1,0,0.25929782,10754 -204973,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCOCC2)s1,0,0.26502025,10469 -204978,COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)o1,0,0.15905029,17241 -204991,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1,0,0.40732017,5454 -205008,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,1,0.37628523,6301 -205020,COc1ccc(NC2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC,0,0.2512344,11177 -205044,CC(=O)c1ccc(OCC(=O)N2CCCC(N(C)Cc3ccccc3)C2)cc1,0,0.09715667,21705 -205047,O=C(Nc1ccnn1C1CCN(C(=O)Cc2ccccc2F)CC1)C1CC1,0,0.050187934,23394 -205049,CSc1ccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1,0,0.079107404,22624 -205062,Cn1ccnc1CN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)CC1,0,0.16663285,16695 -205072,O=C(NCc1cccs1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.22655699,12609 -205103,O=C1NC(=O)C(c2ccc(F)cc2)N1,0,0.26497075,10473 -205116,COCc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1,0,0.20320944,14042 -205121,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1Cl,0,0.27849758,9803 -205130,Cc1ccc(NC2CCCN(C(=O)CCN3CCCCO3)C2)cc1C,0,0.08760784,22209 -205141,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2cnn(C)c2)cc1C,0,0.20737584,13768 -205144,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CC1,0,0.16201566,17014 -205161,COc1ccc(-c2noc(CNC(=O)C(C)Oc3ccccc3)n2)cc1,0,0.16959973,16478 -205174,Cc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCCCC1,0,0.14999422,17976 -205176,COc1ccc(CNC(=O)CCCn2ncn3c(cc4occc43)c2=O)cc1,0,0.1305133,19496 -205178,CC(=O)Nc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.21204504,13467 -205179,COc1ccccc1CN1CC(C(=O)NCc2cnn(C)c2)CCC1=O,0,0.07463377,22756 -205182,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)c1,0,0.13294527,19297 -205188,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c(C)c1,0,0.18169573,15627 -205189,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2c1C,0,0.5582776,2660 -205196,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccccc1,0,0.44475767,4623 -205211,C/C=C/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccccc1,0,0.18927674,15048 -205230,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(F)cc1,0,0.20293859,14065 -205234,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCSCC3)c2)CC1,0,0.096170455,21763 -205235,Cc1ccn(CC(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1,0,0.06493706,23075 -205242,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCCO)N[C@H]1c1ccccc1,0,0.41317794,5314 -205243,COC(=O)C1=C(C)N(CC2CC2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccccc1,0,0.60549474,2070 -205244,COC(=O)C1=C(C)N(CC2CC2)C(=NCc2cccc(Cl)c2)N[C@H]1c1ccccc1,0,0.55580264,2701 -205253,COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1,0,0.055242546,23326 -205254,C#Cc1ccc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)cc1,0,0.20376551,14003 -205259,COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.109094806,20936 -205271,Cc1cccc(C)c1OCC(=O)Nc1c(C)nn(C)c1C,0,0.27635112,9900 -205292,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1OC,0,0.07475205,22751 -205295,CC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.21184938,13474 -205323,CC(C)N(CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1,0,0.5166686,3280 -205326,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)c1,0,0.19457647,14654 -205335,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCOC(C)C)cc1CC2,0,0.11777949,20367 -205340,CCOC(=O)C1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1,0,0.15703878,17413 -205353,Cc1cccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)c1,0,0.16742212,16633 -205364,Cc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1C,0,0.24587359,11495 -205395,C=CCNc1nnc(SCC(=O)Nc2ccccc2OC)c2ccccc12,0,0.4171637,5214 -205401,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1Br,0,0.37601268,6310 -205405,COc1cc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc(OC)c1OC,0,0.1486665,18066 -205407,Cc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1,0,0.08466354,22337 -205446,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1,0,0.108926,20950 -205456,CCOCCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,1,0.5285574,3095 -205462,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(Cl)cc1,0,0.20870835,13696 -205481,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.38086292,6176 -205485,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c(OC)c1,0,0.13279939,19314 -205491,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.69264966,1196 -205505,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)nc32)c1,0,0.09858047,21625 -205538,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.102366194,21386 -205542,CCc1ccccc1NC(=O)C1CCCN(c2nccc(C)n2)C1,0,0.16967021,16473 -205562,COc1ccccc1CNC(=O)c1ccc2c(c1)OCO2,0,0.14311707,18509 -205564,O=C(Nc1nccs1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.13980621,18785 -205566,COc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.4495707,4519 -205567,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)CC2)cc1,0,0.089211255,22120 -205575,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2F)CC1,0,0.1995779,14305 -205582,Cc1cc(C)cc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.24442501,11563 -205604,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.10925293,20921 -205618,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.21817039,13124 -205621,Cc1cc(NC(=O)c2ccco2)c(=O)n(Cc2c(F)cccc2Cl)c1,0,0.34880632,7143 -205624,CC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.1435625,18474 -205636,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.18620956,15271 -205638,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC,0,0.15145001,17868 -205641,CCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.20949489,13641 -205644,CC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3,0,0.5012323,3546 -205647,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC,0,0.100981124,21472 -205650,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1,0,0.109257005,20920 -205660,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccncc1,0,0.17028205,16428 -205662,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.17136265,16357 -205666,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1,0,0.11617201,20467 -205692,Cc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1ccccn1,0,0.30718434,8592 -205724,O=C(NCCNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.16104795,17086 -205747,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1Cl,0,0.13782473,18930 -205758,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3cccc(OC)c3)C2)cc1,0,0.16673104,16688 -205769,COc1ccc(-c2nc(SCC(=O)N3CCCC3)n[nH]2)cc1,0,0.092938974,21926 -205789,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.074661404,22754 -205792,COC(=O)c1cccc(NC(=O)CSc2nnc(C)o2)c1,0,0.11919636,20256 -205799,COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1,0,0.23622653,12011 -205808,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1,1,0.9147033,53 -205811,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)cc1OC,0,0.13698092,19008 -205812,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.18725255,15187 -205838,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.56133944,2611 -205845,CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.1946648,14645 -205849,CC1(C)CC(NC(=O)c2ccc(Br)o2)CC(C)(C)N1,0,0.11546167,20521 -205850,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1,0,0.18355885,15483 -205862,COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.13193265,19373 -205875,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1,0,0.34465253,7271 -205879,CCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,0,0.120366514,20177 -205896,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)no1,0,0.07913918,22622 -205946,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)n1,0,0.15049441,17944 -205949,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.106775425,21081 -205957,CC(OC(=O)Cn1nnc2ccccc21)C(=O)NC1CCCC1,0,0.12856255,19619 -205970,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2F)o1,0,0.29617864,9024 -205986,O=C(NCC1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1)c1c(F)c(F)c(F)c(F)c1F,0,0.57443416,2462 -206006,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.10266017,21355 -206012,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1,0,0.11413405,20616 -206031,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(F)c3)n2)o1,0,0.09989096,21539 -206032,Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.08922658,22117 -206038,O=C(Nc1ccc(Br)cc1)C1CC(O)CN1C(=O)Oc1ccccc1,0,0.20293641,14066 -206046,CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.1019638,21413 -206055,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)c(C)c1,0,0.40751332,5446 -206058,CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20034552,14247 -206076,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.12093902,20132 -206077,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21143335,13503 -206090,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1OC,0,0.082017116,22485 -206095,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)no1,0,0.14461112,18382 -206105,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c(C)c1,0,0.26896855,10293 -206106,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1,0,0.109153636,20930 -206109,CCCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.10100442,21471 -206114,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.09078258,22040 -206115,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.2009883,14205 -206119,O=C(CCN1CCOCC1)N1CCCC(Nc2cccc(F)c2)C1,0,0.1344933,19189 -206122,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(NC(C)=O)cc2)CC1,0,0.2182594,13118 -206141,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.11367523,20641 -206144,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16172928,17045 -206148,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.13849078,18878 -206152,O=C(NC1CCCC1)C1CC(=O)N(c2ccccc2)C1,0,0.09929052,21571 -206162,CCN(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1,0,0.30308172,8746 -206164,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCC1,0,0.18068486,15696 -206167,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.09810668,21658 -206169,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,0,0.1320207,19364 -206177,Cc1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12,0,0.201039,14198 -206181,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC,0,0.08763612,22208 -206184,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)no1,0,0.06756434,23010 -206194,O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc([N+](=O)[O-])cc1,0,0.15233198,17796 -206204,CCOCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.08763709,22207 -206207,CN1C(=O)Cc2cc(S(=O)(=O)NCc3c(F)cccc3Cl)ccc21,0,0.19562204,14576 -206229,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC(C)O1,0,0.12971134,19541 -206251,Cc1ccc(C)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.37076867,6453 -206264,CCOCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1,0,0.108878665,20951 -206273,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)N1CCCCC1,0,0.1400444,18762 -206277,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.066173844,23048 -206280,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.103012465,21341 -206287,O=C(CSc1n[nH]c(-c2ccccc2O)n1)NC1CCCCC1,0,0.18873031,15079 -206288,COc1ccc(CNC(=S)NNC(=O)c2cc3ccccc3o2)cc1,0,0.3630019,6698 -206291,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)no1,0,0.43268064,4875 -206294,CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23356244,12154 -206302,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC,0,0.3041247,8699 -206316,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1F,0,0.099803574,21546 -206322,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.13797325,18924 -206358,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.2213344,12934 -206394,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC,0,0.2006498,14224 -206400,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)c(Cl)c2)no1,0,0.15525775,17554 -206401,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.08930136,22114 -206413,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c(C)c1,0,0.14469583,18375 -206445,COc1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.10020195,21524 -206451,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.1278397,19679 -206470,O=C(CN1CCC(NC(=O)c2ccccc2Cl)CC1)NCc1ccccc1,0,0.11604088,20477 -206474,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.1593902,17209 -206495,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(OC)c(OC)c1,0,0.15326145,17723 -206516,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1ccco1)c1ccccc1,0,0.16557652,16753 -206527,CCCCOc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.14098097,18692 -206533,Cc1sc(NC(=O)CN(C(=O)c2ccccc2F)C2CCCC2)c(C(N)=O)c1C,0,0.35719067,6886 -206545,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.0691038,22960 -206546,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)o1,0,0.12691487,19751 -206557,CC(C)(C)C1CCC(=O)N(CCC#N)CC1,0,0.23889302,11857 -206569,COCC(C)N=C1SCCN1Cc1ccccc1,0,0.22438255,12754 -206571,O=C(Nc1nc2ccc(F)cc2s1)Oc1ccccc1,0,0.549539,2777 -206586,CC(C)n1nnnc1SCC(=O)Nc1ccccc1F,0,0.10837791,20987 -206587,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)N1CCCCCC1,0,0.06982087,22934 -206591,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.41419098,5291 -206594,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.14537416,18313 -206630,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1,0,0.33016407,7745 -206644,COc1ccc(/C=C/C(=O)NC(=S)N2CCCCC2)cc1OC,0,0.09915199,21581 -206669,COc1cccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1,0,0.24375324,11594 -206675,CC(C(=O)NCc1ccc(F)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.18772957,15140 -206679,CCOC(=O)c1c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n(C)c1C,0,0.32927093,7765 -206698,O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.14215681,18592 -206704,COc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1,0,0.42251536,5084 -206708,O=C(NCCc1ccccc1)c1cccc(N2CCCC2=O)c1,0,0.13155524,19410 -206714,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC1CCCCC1,0,0.053718425,23349 -206719,Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1,0,0.43782303,4766 -206735,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.4078788,5441 -206743,Cc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1,0,0.23494579,12074 -206744,CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.1662392,16717 -206751,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)Cc1ccco1,0,0.24941765,11296 -206759,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1C,0,0.37977937,6202 -206765,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1,0,0.45962775,4313 -206770,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1,0,0.17706949,15931 -206781,CCOC(=O)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.28404248,9522 -206782,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c(C)c1,0,0.24243176,11669 -206813,CN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.19227898,14840 -206822,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(Br)o3)CC2)cc1,0,0.12735978,19721 -206824,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1c(F)cccc1F,0,0.10630933,21117 -206825,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.28234404,9605 -206834,O=C(NCCc1ccccc1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.47011942,4121 -206851,O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.4836487,3885 -206870,Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1,0,0.28937715,9291 -206886,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.21141993,13504 -206896,Cc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1F,0,0.09750235,21691 -206902,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(C(C)C)cc1,0,0.19466545,14644 -206910,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CC2)s1,0,0.08998614,22081 -206928,CCCn1c(C(C)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.8969442,90 -206943,Cc1cc(NC(=O)CSc2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)no1,0,0.24685143,11423 -206948,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.24286203,11647 -206949,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.17581184,16012 -206952,CCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.11264413,20711 -206969,Cc1c(C(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1C,0,0.43440658,4844 -206971,CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccccc3)cc2CC1C,0,0.15144278,17869 -206977,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1,0,0.12238391,20028 -206982,O=C(NCC1CCCO1)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12167786,20096 -206985,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.098196186,21649 -206989,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(F)cc2)cc1,0,0.16517688,16777 -206991,Cc1cccc(N(C)S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.32519636,7905 -206994,CCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.15521353,17556 -206999,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc(Cl)cc1,0,0.3503194,7108 -207004,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)o1,0,0.3677461,6537 -207021,O=C(O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1,0,0.1873536,15181 -207035,COc1cccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)c1,0,0.45178187,4466 -207042,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C(N)=O)CC2)s1,0,0.24393924,11581 -207043,Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)c1ccccc1,0,0.24195914,11696 -207045,Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)s1,0,0.1598497,17179 -207055,O=C(NCCc1ccccc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.37730917,6269 -207057,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl,0,0.34746024,7187 -207058,COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccc(Br)cc3c2=O)cc1,0,0.26105675,10658 -207062,COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.16973442,16466 -207094,O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12,0,0.63959616,1674 -207123,COc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)c1,0,0.24303241,11635 -207126,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.16839194,16567 -207132,CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.26616186,10419 -207140,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccccc3)ccc21,0,0.20506108,13912 -207145,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.20968148,13625 -207160,COc1ccc(N2CCN(C(=O)CNC(=O)c3nn(-c4ccc(OC)cc4)c(=O)c4ccccc34)CC2)cc1,0,0.19169736,14880 -207165,Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)o1,0,0.19936703,14316 -207185,COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.11486873,20559 -207201,CCc1ccc(NC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)cc1,0,0.23235434,12226 -207206,Cc1cc(C)c2c(CC(=O)NC3CCS(=O)(=O)C3)coc2c1,0,0.1349016,19170 -207222,CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)CC1,0,0.3204364,8087 -207227,COc1cc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc(OC)c1OC,0,0.21115611,13530 -207230,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1,0,0.5276962,3107 -207240,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1,1,0.85698617,218 -207245,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.07005076,22929 -207247,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1F,0,0.20893441,13682 -207260,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1F,0,0.21486762,13330 -207262,COc1cc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc(OC)c1OC,0,0.14619465,18249 -207263,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.15149827,17862 -207271,CCOC(=O)c1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.1364294,19049 -207273,Cc1ccc(OCC(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1,0,0.13616578,19070 -207279,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(F)cc2F)c2ccccc2)cc1,0,0.45717326,4348 -207287,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.1341732,19209 -207289,CCCCc1nnc(NC(=O)CSCc2cc(=O)n3c(C)csc3n2)s1,0,0.10732892,21056 -207309,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CC(C)CC(C)C4)sc3c2c1,0,0.39307842,5841 -207320,CCCN(CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.054113705,23343 -207321,Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.261919,10614 -207322,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.1015585,21435 -207328,CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccco2)nnn1-c1nonc1N,0,0.41081986,5367 -207339,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.03966555,23496 -207372,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15142708,17871 -207373,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.15511695,17567 -207374,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1,0,0.2402536,11786 -207380,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.4861906,3831 -207411,O=C(Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)c1ccccc1,0,0.11864099,20307 -207420,COc1ccccc1NC(=O)C1CCCN(c2cnccn2)C1,0,0.2029563,14062 -207427,CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(F)cc2s1,0,0.6795466,1288 -207445,O=C(NCc1ccc(Cl)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.26880103,10301 -207453,CCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.17154004,16340 -207458,O=C(Nc1ccc(F)cc1F)c1ccc2nc(N3CCOCC3)sc2c1,0,0.676895,1322 -207462,Cc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c1,0,0.37736928,6267 -207467,CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC)c3ccccc3oc2=O)cc1,0,0.46773696,4159 -207486,Cc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1,0,0.20604852,13853 -207499,COc1ccc(CCNS(=O)(=O)c2cn(C)cn2)cc1OC,0,0.12878183,19599 -207509,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1C,0,0.3261747,7864 -207511,CCOC(=O)N1CCN(C(=O)c2noc3c2COc2ccccc2-3)CC1,0,0.19463268,14648 -207524,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2344425,12096 -207535,COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.34815997,7164 -207536,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(F)(F)F)cc3)ccc21,0,0.3127094,8386 -207547,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc5c(c4)OCCO5)c(=O)[nH]3)CC2)c1,0,0.26044968,10685 -207549,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1,0,0.27802506,9826 -207552,Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.10904125,20942 -207565,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(C)c(C)c1,0,0.44063994,4705 -207576,COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1,0,0.2959697,9031 -207583,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1,0,0.29988417,8873 -207586,O=S(=O)(NC1CCCCC1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.5391126,2929 -207590,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.105897196,21147 -207610,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.115627825,20505 -207613,COc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.15977456,17185 -207620,COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C,0,0.39946473,5673 -207631,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.087732665,22204 -207643,Nc1ncc(Br)cc1S(=O)(=O)N1CCCCCC1,0,0.21906805,13062 -207646,Cc1ccc(O)c(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)c1,0,0.2582214,10810 -207648,COc1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1OC,0,0.13640343,19051 -207680,Cc1cccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c1,0,0.41595477,5247 -207681,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccccc2F)c(C)n1C,0,0.18777445,15135 -207697,Cc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.24599458,11486 -207704,CCc1nn(CCCC(=O)N2CCC(C)CC2)c(=O)c2cc3occc3n12,0,0.05326122,23355 -207706,Cc1nn(C(C)C(=O)NC(C)CCc2ccccc2)c(=O)c2cc3occc3n12,0,0.1509481,17910 -207719,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.38588417,6039 -207725,CC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.043031555,23473 -207730,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1,0,0.23223385,12242 -207732,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc21,0,0.2145663,13342 -207750,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.13977179,18786 -207766,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(C)c1,1,0.49524096,3666 -207777,O=C(Cn1sc2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14035249,18743 -207785,CC1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1,0,0.13316545,19282 -207789,Cc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.1637154,16882 -207801,Cc1nn(C(C)C(=O)NCc2ccccc2F)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.0887086,22147 -207805,COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)cc(OC)c1OC,0,0.43151098,4909 -207840,COc1ccc(Br)c(-c2nnc(CS(=O)(=O)c3ccccc3)o2)c1,0,0.35833278,6845 -207846,Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1379788,18923 -207850,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1OC,0,0.19126956,14901 -207851,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1C,0,0.16782375,16603 -207856,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2F)CC1,0,0.5931503,2223 -207861,COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.15649892,17460 -207881,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.11285712,20695 -207885,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NC1CCCCC1,0,0.0563602,23294 -207905,COc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.26104972,10660 -207921,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.16306324,16924 -207946,CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.1419482,18617 -207980,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Br)c1,0,0.37436897,6351 -207990,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c(C)c1,0,0.21300918,13418 -208015,COc1ccc(-c2cc(C(=O)NCC3CCCO3)on2)cc1OC,0,0.17662038,15965 -208024,CCN(CC)Cc1c(C(=O)N/N=C/c2c(Cl)cccc2Cl)nnn1-c1nonc1N,0,0.43683177,4787 -208031,COc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.1464041,18234 -208032,Cc1cc(-c2ccc(C)c(S(=O)(=O)NC(C)Cc3ccco3)c2)on1,0,0.28284165,9581 -208048,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccccc4C)nc(C)c3c2C)cc1,0,0.15529794,17550 -208063,Cc1c(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C,0,0.14383675,18453 -208073,O=C(Nc1cccnc1Cl)c1cc2c(s1)-c1ccccc1OC2,1,0.7651134,657 -208078,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NC1CCCCC1,0,0.09969296,21554 -208089,Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1,0,0.43617448,4806 -208091,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1,0,0.20684657,13805 -208094,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cc(C)ccn1,0,0.39221564,5867 -208107,COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.07995349,22584 -208109,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccccc2)CC1,0,0.13218525,19361 -208114,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)cc2CC1C,0,0.26017362,10701 -208115,CC(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.12813665,19651 -208152,NS(=O)(=O)c1ccc(CCNC(=O)CCCn2ncn3c(cc4occc43)c2=O)cc1,0,0.050630927,23388 -208159,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(OC)cc3)ccc21,0,0.23361218,12150 -208170,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.2753529,9943 -208186,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1,0,0.7206233,988 -208196,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCOCC3)C2)C1,0,0.089138895,22124 -208199,COc1ccc(Br)cc1CNC(=O)C1CCCN(S(=O)(=O)N2CC(C)CC(C)C2)C1,0,0.11685707,20425 -208205,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1C,0,0.27329007,10054 -208218,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)CC2)cc1,0,0.1384439,18881 -208219,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2,1,0.26393083,10524 -208220,CCCCN(CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06766787,23006 -208227,CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.20572866,13873 -208232,COc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.14563859,18293 -208248,Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.16984206,16460 -208249,CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3C)CC1,0,0.33265576,7667 -208253,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(C)cn5)n4n3)CC2)c1,0,0.13197702,19365 -208257,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.17435548,16118 -208277,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(C(C)C)cc1,0,0.25460562,10984 -208301,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCC(C)CC4)CC3)cc2CC1C,0,0.08859645,22155 -208307,Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)c1,0,0.70975274,1062 -208324,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.14972638,17994 -208329,CCc1ccc(NS(=O)(=O)c2ccc(OC)c3ncccc23)cc1,0,0.5599211,2634 -208332,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc12,0,0.29615983,9025 -208344,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)cc1F,0,0.27189282,10122 -208350,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.14484543,18358 -208357,CCCCN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.154426,17622 -208373,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1cccc(C)c1,0,0.18846047,15099 -208384,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.22902298,12467 -208391,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccco1,0,0.2200324,13023 -208413,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCOC(C)C)C(=O)CS3)CC1,0,0.0848232,22330 -208416,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1Cl,0,0.2372539,11953 -208435,Cc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c(C)c1,0,0.2771046,9868 -208440,CCN1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1,0,0.32810563,7807 -208448,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.18961744,15022 -208461,Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccccc2)c1C(=O)N1CCCCC1,0,0.20295501,14063 -208464,COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)cc1,0,0.16980182,16463 -208492,Cc1ccc(CSCC2Nc3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3NC2=O)cc1,0,0.519302,3240 -208493,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)cc1,0,0.12898062,19582 -208504,O=C(c1ccccc1F)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.122392334,20027 -208505,COc1ccccc1N1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.08969755,22095 -208540,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CCCCC3)CC2)cc1,0,0.12561478,19834 -208543,CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl,0,0.13256153,19333 -208551,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.123852715,19940 -208570,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCCC3)cc12,0,0.29100746,9210 -208575,O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)C1CC1,0,0.33145007,7706 -208577,CCC(Sc1nc2ncccc2[nH]1)C(=O)NCCc1ccccc1,0,0.2900733,9251 -208583,CCC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21,0,0.14714123,18177 -208603,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.21129131,13512 -208606,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1,0,0.19902061,14339 -208614,Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2ccc(F)cc2)c1,0,0.13675824,19027 -208630,CC1CCCCN1CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.053084828,23359 -208639,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.07895326,22630 -208684,CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.10264468,21356 -208703,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.15713012,17406 -208704,Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)N1CCOCC1,0,0.13293561,19300 -208732,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)Cc2nonc2C)cc1,0,0.23874053,11867 -208753,CCc1nccn1CCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.2970176,8986 -208759,CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.4043438,5522 -208760,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.400116,5655 -208794,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCOC1=O,0,0.07314684,22811 -208814,COc1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)c(Cl)c1,0,0.37135553,6443 -208816,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)cn1,0,0.22589424,12648 -208818,Cc1cccc(C)c1OCc1cc(C(=O)NCc2cn(C)nc2C)no1,0,0.29032004,9237 -208824,CCOc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)ccc1O,0,0.27697784,9873 -208834,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)cc1OC,0,0.068150185,22991 -208837,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1,0,0.14708611,18181 -208849,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O,0,0.055600844,23316 -208852,COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nccs3)cc2)CC1,0,0.06557054,23060 -208856,CCN(CC)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.40118843,5616 -208858,O=C(c1noc2c1CSc1ccccc1-2)N1CCN(c2ccc(Cl)cc2)CC1,0,0.348411,7155 -208859,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2oc(C(C)C)nc2c1,0,0.12352823,19956 -208867,COC(=O)C1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.08324186,22412 -208876,COc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1,0,0.28988254,9263 -208887,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccccc2)cc1,0,0.24476339,11552 -208895,Cc1ccc2oc(C(=O)N(C)Cc3ccc(C)o3)c(C)c2c1,1,0.47808275,3972 -208899,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.14876278,18056 -208914,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.18752487,15159 -208922,CCN(CC1CCCO1)C(=O)c1cc(COc2ccc(OC)cc2Cl)on1,0,0.26465976,10486 -208935,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1,0,0.33938658,7434 -208944,CC1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1,0,0.3595765,6803 -208955,COc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)N2CCOCC2)CC1,0,0.11745974,20390 -208958,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1,0,0.18632792,15261 -208969,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.082381494,22461 -208984,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.18035273,15721 -208986,Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)cn1,0,0.6834182,1261 -208991,Cc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1,0,0.34108227,7372 -209001,Cc1cccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)c1,0,0.22964971,12421 -209017,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.14142023,18656 -209028,CCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC,0,0.5586826,2653 -209040,O=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCCCC1,0,0.20771565,13743 -209043,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.3145665,8314 -209050,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C,0,0.17719327,15924 -209051,Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1C,0,0.550974,2752 -209060,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12,0,0.0707318,22903 -209100,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1,0,0.5178694,3267 -209111,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)c(Br)c1,0,0.17532407,16050 -209127,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccccc1,0,0.17394097,16151 -209133,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2C)cc1,0,0.1804147,15718 -209136,COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.79287064,492 -209140,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.28724498,9388 -209145,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.13182314,19385 -209151,CCc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)s1,0,0.16691929,16666 -209166,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc21,0,0.17547858,16038 -209169,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16941972,16485 -209191,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.1077605,21034 -209198,COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22939454,12437 -209200,O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)NCCN1CCOCC1)c1ccccc1,0,0.1995354,14311 -209204,COc1ccc([C@@H](C)NC(=O)c2ccc3oc(C(C)C)nc3c2)cc1,0,0.4441363,4640 -209206,COCCN1CC(CNC(=O)c2cc(COc3ccccc3SC)on2)CC1=O,0,0.19496292,14621 -209209,Cc1nc2cc(OCc3cc(C(=O)NC(C)c4cn(C)nc4C)no3)ccc2s1,0,0.2900269,9255 -209210,CC(=O)c1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1,0,0.12878592,19598 -209214,COC(=O)c1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1,0,0.119389854,20244 -209221,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2)CC1)C1CCOC1,0,0.06707044,23026 -209242,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1,0,0.09214719,21968 -209251,COc1ccc(C(=O)N2CCCCCC2)cc1OC1CCN(C(C)=O)CC1,0,0.063948154,23108 -209257,O=C1CN(C(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CCN1,0,0.073828295,22788 -209274,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)no1,0,0.3491834,7138 -209278,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1C,0,0.65483063,1526 -209285,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.49091583,3746 -209308,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)s1,0,0.18326804,15503 -209328,Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)c1C,1,0.29487658,9076 -209334,CSc1cccc(NC(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c1,0,0.6081148,2043 -209337,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.09998291,21531 -209339,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)c1,0,0.16249746,16967 -209345,COc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1,0,0.1958485,14560 -209349,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c(OC)c1,0,0.10789368,21021 -209358,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)s1,0,0.16923423,16494 -209365,Cc1n[nH]c(C)c1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.18603532,15283 -209383,O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.15022467,17962 -209394,Cc1cc(C)cc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)c1,0,0.09798096,21665 -209401,CCOC(=O)Cn1nc(NC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.12731643,19726 -209413,COc1ccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c(Cl)c1,0,0.539443,2923 -209429,CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,1,0.32280532,7985 -209457,O=C(COc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1,0,0.1816481,15631 -209471,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2F)C1,0,0.07980018,22590 -209480,O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCC1CCOCC1,0,0.106740296,21083 -209494,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1,0,0.19916095,14333 -209506,COc1ccc(NC2CCCN(C(=O)c3cn(C)c4ccccc34)C2)cc1,0,0.36231062,6712 -209514,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.30580956,8634 -209517,CCC(C)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.20548223,13889 -209524,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccco2)C1,0,0.24771363,11380 -209536,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.113184564,20672 -209541,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)c1,0,0.13385932,19238 -209547,CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1,0,0.26262698,10586 -209558,CCc1ccc(CN2CCCC(C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1,0,0.7590936,697 -209575,O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.138107,18913 -209585,CCn1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cn1,0,0.22172897,12910 -209591,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.10198184,21411 -209601,CC(C)c1cc(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)on1,0,0.3428338,7322 -209604,CCCCc1nc2cc(C(=O)N3CCNC(=O)C3)ccc2o1,0,0.09767805,21682 -209607,CCC(NC(=O)CCc1nnc(-c2cc(C)on2)o1)C12CC3CC(CC(C3)C1)C2,0,0.2261033,12635 -209641,Cc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1,0,0.050006993,23395 -209651,O=C(N/N=C/c1ccc(OC(=O)c2cccc(F)c2)cc1)c1cccnc1,0,0.38146886,6152 -209685,CCOC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.62234086,1868 -209688,CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)SC1=S,0,0.67214787,1365 -209699,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)cc1,0,0.1911783,14913 -209725,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.38832965,5967 -209735,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCCCC4)cc3N(C)C2=O)c1,0,0.8522375,231 -209763,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1,0,0.6388476,1683 -209774,COc1ccc(NC(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)cc1,0,0.09608319,21767 -209780,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.16230099,16985 -209781,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)c1C,0,0.21579891,13292 -209791,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc3c(c1)NC(=O)CC(=O)N3)CCO2,0,0.43275583,4874 -209799,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C)C2)cc1,0,0.09150246,22002 -209808,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)c1,0,0.4365088,4797 -209839,CCOC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.20322566,14041 -209840,Nc1nc(SCC(=O)NC2CCCCC2)n[nH]1,0,0.11771791,20375 -209849,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(C4CCCC4)C3)CC2)c1C,0,0.1802563,15727 -209853,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1,0,0.0444557,23457 -209856,Cc1ccc(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.113585904,20649 -209886,CCc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)s1,0,0.27764997,9843 -209892,COc1ccc(CCNC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.047182407,23429 -209915,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(Br)cc1,0,0.15488236,17591 -209922,COC(=O)Cc1c(C)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2oc1=O,0,0.080170095,22574 -209928,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,0,0.05661277,23289 -209929,CN(C(=O)CCNC(=O)N1CC(=O)Nc2ccccc21)C1CCCCC1,0,0.08258408,22453 -209937,CCn1cc(C(=O)N[C@H](C(=O)NCCCn2ccnc2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.09591119,21774 -209953,CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.40389895,5533 -209978,COc1ccc(N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1,0,0.19433926,14671 -209984,Cc1ccc(CN(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1,0,0.13194478,19371 -209991,Cc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1C,0,0.33929852,7439 -210002,Cc1c(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCC3,0,0.26471066,10485 -210021,O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NC1C=CS(=O)(=O)C1,1,0.4529484,4439 -210035,O=C(c1cccc(Oc2ccccc2)c1)N1CCOCC1,0,0.14654179,18220 -210036,Cn1nccc1C(=O)Nc1nnc(C2CC2)s1,0,0.118556574,20314 -210065,CCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1,0,0.20909566,13670 -210079,COc1cc(NC(=O)C(C)Oc2ccccc2)c(OC)cc1NC(=O)c1ccccc1,0,0.4311899,4914 -210086,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCCCn1ccnc1,0,0.14238879,18570 -210098,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)C)cc1,0,0.10394754,21281 -210101,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1,0,0.14455518,18386 -210107,COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.07138,22883 -210114,COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1OC,0,0.9124186,57 -210120,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1,0,0.22703443,12572 -210125,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(OC)c(OC)c1,0,0.059901636,23217 -210126,O=C(O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.22505452,12700 -210131,CN1CCCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.11893272,20270 -210167,Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1,0,0.65065545,1565 -210174,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.18272814,15545 -210182,CCOc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1,0,0.24246308,11664 -210189,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCCC2=O)c1C,0,0.14492193,18347 -210195,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Cl)s1,0,0.3948122,5803 -210198,CCc1c(C(=O)N2CCCN(C)CC2)csc1C,0,0.1543231,17631 -210231,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.16163442,17052 -210238,CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.17188378,16316 -210246,Cc1cc(NC(=O)CSc2nnc(C)o2)no1,0,0.12445867,19897 -210255,COc1c(Cl)ccc(Cl)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.35449243,6977 -210259,CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1,0,0.18012741,15733 -210274,CCOc1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.30404097,8706 -210278,CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.29366368,9120 -210287,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.10996097,20888 -210295,O=C(/C=C/c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.36411417,6664 -210320,CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl,0,0.23270506,12198 -210326,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1,0,0.2004528,14242 -210378,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)c1sccc1C,0,0.17663017,15963 -210380,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.110356845,20860 -210393,O=C(NNC(=O)c1ccncc1)Nc1cccc(C(F)(F)F)c1,0,0.13048537,19498 -210405,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.11449431,20585 -210407,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.20989843,13611 -210408,COc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.36225885,6714 -210425,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC,0,0.21251231,13439 -210433,O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.4118109,5343 -210454,O=C(CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1,0,0.151463,17865 -210482,CN1CCCN(C(=O)COc2ccc(F)cc2F)CC1,0,0.08993834,22086 -210513,Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1,0,0.17018044,16436 -210562,O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccccc1[N+](=O)[O-],0,0.6088265,2032 -210572,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.22081384,12967 -210598,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC1,0,0.12147944,20105 -210649,Cc1nnc(SCC(=O)NC2CCCC2)n1C(C)C,0,0.1062505,21124 -210659,O=C(NCc1ccccc1Cl)C1CCC(=O)N(CC2CCCCC2)C1,0,0.12477635,19880 -210660,O=C(NCCc1nc2ccccc2[nH]1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.24373692,11596 -210662,O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1,0,0.18735592,15179 -210672,CC(C)c1ccc(NC2CCCN(C(=O)c3cccc4nccnc34)C2)cc1,0,0.39523974,5791 -210684,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.25412884,11020 -210685,CSc1cccc(CN2CCCC(CNC(=O)c3ccco3)C2)c1,0,0.18741138,15173 -210687,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.13960168,18797 -210700,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)nc(N)n1,0,0.27667788,9884 -210707,COc1ccc(C(=O)NCCCOc2cccnc2)cc1OC1CCN(C(C)=O)CC1,0,0.068645716,22977 -210714,COC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.18783247,15128 -210726,COc1cc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC,0,0.21423437,13359 -210747,O=C(c1cc(Cl)nc2ccccc12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.4435943,4647 -210766,O=C(Nc1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.12994987,19526 -210778,Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccc(C#N)cc2)CC1,0,0.0828707,22436 -210784,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1,0,0.2914879,9195 -210788,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(C(C)=O)s2)C1,0,0.16747239,16629 -210790,CCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.37473997,6346 -210792,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.18057095,15704 -210799,CCCc1cc(C(=O)N2CCCN(C)CC2)cs1,0,0.14106701,18684 -210811,O=C(c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.14459853,18383 -210829,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1,0,0.06975239,22937 -210836,COc1ccc2oc(C(=O)OCC(=O)NC3CCCC3)c(C)c2c1,0,0.21285613,13425 -210837,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1N1CCCC1,0,0.17024373,16431 -210838,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13135855,19426 -210852,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,0,0.24905394,11317 -210860,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1cccnc1,0,0.15531473,17548 -210872,O=C(CSS(=O)(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1,0,0.09038042,22061 -210876,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccccc1Br,0,0.58483887,2322 -210881,CCCn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.17433155,16123 -210909,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Cl)c1O,0,0.77460915,589 -210917,COc1ccc(C(C)=O)cc1COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.10610753,21132 -210931,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1,0,0.6785618,1302 -210948,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/C)c2ccc(Cl)cc2)cc1,0,0.14772443,18135 -210962,C/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccco1,0,0.1520631,17816 -210979,COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.14127687,18667 -211027,CCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.05593039,23305 -211041,CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.10556306,21164 -211045,CC1(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1(Br)Br,0,0.09594478,21773 -211095,CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.7794172,560 -211102,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1,0,0.18986994,15004 -211143,COc1ccc2oc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.20421992,13969 -211176,CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCN1C(=O)CSC1=O,0,0.082188874,22475 -211179,Cc1ccnc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.08474683,22332 -211198,Cc1occc1C(=O)N(C)CC1CCCN(CCc2ccccc2F)C1,0,0.15414909,17652 -211218,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19224046,14846 -211231,CN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1,0,0.12006215,20203 -211248,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccco2)cc1OCC,0,0.19550745,14583 -211259,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N(C)C)cc1,0,0.2224427,12870 -211260,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1,0,0.15788694,17338 -211263,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccccc1F,0,0.20667996,13819 -211280,O=C(CCN1CCOCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.14850041,18075 -211286,O=C(NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.12705822,19745 -211299,O=C(Nc1ccnn1C1CCN(Cc2ccccn2)CC1)c1cccc(F)c1,0,0.10353275,21309 -211300,Cc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.073539086,22796 -211302,CSc1ccccc1OCc1cc(C(=O)NC2CCc3ccccc32)no1,0,0.44139493,4693 -211309,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.099810496,21545 -211321,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.24109152,11749 -211323,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Br)o1,0,0.049930617,23397 -211324,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1,0,0.21560293,13303 -211356,Cc1cccc(C(=O)NCC(=O)N2CCOCC2)c1,0,0.046619397,23431 -211373,CCn1nc(CC(C)C)cc1C(=O)N1CCCC(Nc2ccc(OC)cc2)C1,0,0.14398086,18435 -211397,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.043451406,23468 -211418,CC(C)c1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1,0,0.14918715,18025 -211420,CCN(CCn1cccn1)C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.027095072,23543 -211423,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3snnc3C)C2)CC1,0,0.13956171,18802 -211426,Cc1ccc(NC2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1C,0,0.07134658,22886 -211466,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.11171768,20767 -211467,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccc(OC(F)F)cc1,0,0.077543765,22672 -211486,O=C(Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2O)CC1)C1CC1,0,0.24635267,11465 -211491,COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1OC,0,0.5651285,2565 -211494,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc([N+](=O)[O-])c2)s1,0,0.23509015,12064 -211500,O=C1CCC(C(=O)N2CCC(O)CC2)CN1CCc1ccc(Cl)cc1,0,0.09993867,21535 -211525,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCC1,0,0.1378237,18931 -211530,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.05476825,23332 -211556,COCCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0430924,23472 -211565,CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.10417121,21266 -211600,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCCC1,0,0.0987206,21614 -211604,COC(=O)c1ccc(COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.11313113,20677 -211606,COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)cc3)C2)cc1,0,0.18645959,15246 -211630,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3COC)cc2)CC1,0,0.07382216,22789 -211633,C=CCOc1cccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.24221326,11679 -211640,Cc1ccc(NC2CCCN(C(=O)c3ccoc3C)C2)cc1C,0,0.2364123,11996 -211648,Cn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cn1,0,0.16547997,16764 -211654,Cc1ccccc1N1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.12478107,19878 -211666,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2Cl)C1,0,0.12176698,20083 -211670,CCOC(=O)CC1CCCCN1C(=O)c1ccc2nc(CCOC)oc2c1,0,0.15991859,17176 -211677,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.12742463,19715 -211680,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.49151453,3734 -211686,Cc1cc(C)n(CC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)n1,0,0.19227272,14841 -211687,COC1CCCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1,0,0.08234331,22466 -211695,Cc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.2624432,10596 -211697,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C(C)(C)C)CC1,0,0.10435767,21248 -211700,CCCc1ccc2oc(C(=O)N(Cc3nccn3C)C(C)C)c(C)c2c1,0,0.42055243,5138 -211705,COc1cc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)cc(OC)c1,0,0.3576802,6866 -211718,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)nc(N)n1,0,0.27664593,9886 -211728,COCc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)o1,0,0.17825992,15849 -211729,O=C(NCc1cnc2ccccn12)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.11277225,20701 -211734,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2Cl)C1,0,0.14300734,18519 -211735,CCn1nc(C)cc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,0,0.21094653,13548 -211764,Cc1ccc(CNC(=O)CCn2cc(-c3ccc(C)cc3)nc2-c2ccncc2)cc1,0,0.6363705,1708 -211767,Cc1ccc(C)c(C(=O)COC(=O)Cn2c(C)csc2=O)c1,0,0.15680307,17435 -211782,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.10812528,21004 -211789,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15456341,17611 -211798,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.114059485,20623 -211808,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCc1ccccc1,0,0.1571614,17402 -211812,CN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)C1CCS(=O)(=O)C1,0,0.1267843,19755 -211816,COc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc4c(c3)OCO4)C2=O)cc1,0,0.1359663,19092 -211817,CN(CCCN1CCOCC1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.17300819,16223 -211820,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)CC1,0,0.0827699,22443 -211831,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC1,0,0.18093698,15677 -211852,COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2c1,0,0.20756438,13752 -211853,CCc1ccc(-c2nc(SCC(=O)NC3CCCC3)n[nH]2)cc1,0,0.14819567,18102 -211864,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(CO)o3)CC2)cc1,0,0.16159919,17054 -211869,COc1ccc(OC)c(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.08231168,22469 -211873,Cc1nc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)cs1,0,0.09825552,21641 -211883,CCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1,0,0.22506383,12699 -211897,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1Cl,0,0.40633708,5478 -211917,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nn1C,0,0.30313176,8744 -211920,CCSc1nnc(SCC(=O)NNC(=O)c2ccccc2F)s1,0,0.097490795,21693 -211931,CC(C)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.4700761,4123 -211938,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.13554455,19130 -211946,COc1ccc(C(=O)N(C)CC(O)c2ccccc2)cc1OC1CCN(C(C)=O)CC1,0,0.092852324,21933 -211953,Cc1ccc(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)c(F)c1F,0,0.12871206,19606 -211954,Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.14792676,18123 -211968,COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.14714019,18178 -211969,O=C1CCCCN1CCCC(=O)N1CCCC(Nc2ccccc2)C1,0,0.062416114,23148 -211982,COc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.25905415,10773 -212007,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.12783124,19681 -212010,COc1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1,0,0.1585775,17281 -212012,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(Cc2cccc(F)c2)CC1,0,0.12718372,19737 -212022,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3cn[nH]c3)cc2)CC1,0,0.04343997,23469 -212043,Cc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCC3=O)C2)CC1,0,0.07492148,22746 -212055,Cc1ccc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1,1,0.31990424,8111 -212069,Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCN(C(=O)c2ccco2)CC1,0,0.4053235,5497 -212075,CCN(CC1CCCO1)C(=O)c1cc(COc2ccccc2SC)on1,0,0.13489304,19171 -212081,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)nn2C)CC1,0,0.14372829,18461 -212085,O=C(Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1cccc(F)c1,0,0.05675258,23287 -212088,CN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.04550527,23444 -212089,CSc1ccccc1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1,0,0.3677572,6536 -212098,Cc1noc(C)c1CC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.092283055,21959 -212102,O=C(NCCc1cccs1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10212935,21401 -212109,CCN(CC)C(=O)C1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1,0,0.040245116,23492 -212134,O=C(Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1)c1cccc(F)c1,0,0.23361635,12147 -212139,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC(CO)CC1,0,0.27432358,9996 -212150,CCn1nc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.19954936,14309 -212153,Cc1cccc2nc(CNC(=O)CC3C(=O)NCCN3Cc3cccc(F)c3)cn12,0,0.08945577,22108 -212154,CCC(NC(=O)c1cc(COc2c(F)cccc2F)on1)c1ccncc1,0,0.18394767,15446 -212170,CC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1,0,0.52142686,3205 -212171,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1,0,0.37879214,6228 -212172,CCOc1ccccc1-c1nc(CN2CCCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.29232633,9166 -212213,Cc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cccn12,0,0.07365777,22791 -212218,Cc1ccc2oc(C(=O)NCC3CCOCC3)c(C)c2c1,0,0.40148574,5605 -212236,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)cc1,0,0.0581214,23253 -212250,COc1ccccc1CN1CC(C(=O)NCc2ccc(C)c(F)c2)CCC1=O,0,0.15260746,17776 -212256,COc1ccc(-c2noc(N3CCC(C(=O)N(C)c4ccccc4)CC3)n2)cc1,0,0.28343087,9554 -212258,Cc1cccc(C)c1OCc1cc(C(=O)NCc2ccc(Cl)s2)no1,0,0.44931883,4524 -212280,CC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.1621637,17004 -212284,CCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.13197486,19366 -212285,Cc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.46424818,4217 -212302,Cc1ccc(OCc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)no2)cn1,0,0.26885822,10300 -212331,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc2)no1,0,0.5347149,2983 -212352,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1,0,0.19340943,14749 -212355,Cn1c(CCNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nc2ccccc21,0,0.41237167,5327 -212373,CN(C)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.076445736,22700 -212404,CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.18121682,15659 -212411,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCCC2=O)cc1,0,0.12580238,19821 -212414,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(C)c2c1,0,0.4363221,4803 -212415,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1,0,0.2597975,10723 -212417,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1,0,0.39282537,5850 -212426,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1,0,0.604814,2077 -212437,O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccc(Cl)cc1,0,0.21507826,13322 -212449,CCn1nc(C)c(CNC(=O)c2cc(COc3ccccc3SC)on2)c1C,0,0.3698222,6485 -212450,CC(C)c1nc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2o1,0,0.45729825,4347 -212454,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3CCO)cc2)CC1,0,0.068238296,22988 -212472,CCOc1ccc(NC(=O)NNC(=O)c2cccnc2)cc1,0,0.16103795,17088 -212477,O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1,0,0.13246164,19341 -212483,Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Cl,0,0.1967226,14487 -212487,CCN(C(=S)NC(=O)C1CC1)c1ccccc1,0,0.20010737,14271 -212493,O=C(Nc1cccc(F)c1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.0982483,21642 -212498,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccccc1F,0,0.2701011,10227 -212511,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCCN1CCCC1=O,0,0.1200015,20207 -212513,COCc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)o1,0,0.25347292,11052 -212527,NC(=O)C1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.29716125,8982 -212533,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CC(C)OC(C)C2)cc1,0,0.43129414,4910 -212546,Cc1cccc(-c2cccc(NC(=O)C3CCCN(C(=O)c4ocnc4C)C3)c2)c1,0,0.36106122,6754 -212575,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,0,0.10104569,21467 -212577,COc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1OC,0,0.16237076,16974 -212609,Cc1cc(CN(C)C(=O)c2cc(COc3ccc(C)c(C)c3)on2)on1,0,0.39634925,5754 -212624,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.19863927,14363 -212626,Cc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.16917123,16497 -212650,O=C(Nc1nccs1)c1cc(-c2ccccn2)nc2c(Cl)cccc12,0,0.83932227,275 -212661,CCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.20960905,13631 -212669,COC(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc([N+](=O)[O-])c1,0,0.18044254,15716 -212673,O=C1CCC(C(=O)N2CCC(CCO)CC2)CN1Cc1ccc(Cl)cc1,0,0.11882275,20283 -212697,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.22094227,12960 -212712,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1Cl,0,0.17825015,15850 -212714,CN1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,0,0.1552382,17555 -212741,COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccccc1,0,0.4924322,3718 -212746,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4cnn(C)c4)CC3)c2)c1,0,0.3832981,6102 -212751,COc1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)c(C)c1C,0,0.2808041,9690 -212752,O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.16524106,16774 -212767,O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.12434861,19911 -212780,CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1,0,0.28509656,9489 -212783,CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.1229955,19983 -212805,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)C2=O,0,0.13600954,19091 -212807,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.15066433,17931 -212809,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)cc1,0,0.27118224,10164 -212827,O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.10429537,21253 -212850,COc1cc(CNC(C)C)ccc1OCC(=O)Nc1cccc2ccccc12,0,0.6193771,1897 -212866,COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.23100555,12322 -212869,CCOc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.40960315,5403 -212884,COc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.19862887,14365 -212891,Cc1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)s1,0,0.16333929,16905 -212903,COc1ccc(N2CC(C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)c(OC)c1,0,0.52977526,3071 -212908,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncn[nH]1,0,0.10259027,21359 -212915,CCCCn1c(N)c(N(CC)C(=O)CSCc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.15714198,17404 -212916,Cn1cccc1C(=O)N1CCc2ccccc2C1,0,0.16686738,16673 -212920,Cn1cccc1C(=O)NNC(=O)COc1ccccc1F,0,0.085579164,22297 -212921,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC,0,0.08667662,22259 -212925,Cc1ccc(C)c(N2N=C(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CCC2=O)c1,0,0.05444032,23336 -212926,Cc1cc(NC(=O)COC(=O)CC2CCCC2)c([N+](=O)[O-])cc1C,0,0.093084104,21916 -212927,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1,0,0.26031828,10693 -212932,C=CCSc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.12990214,19530 -212946,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccccc2N2CCCC2)CC1=O,0,0.2710424,10175 -212958,CCOc1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.088846676,22141 -212971,COc1cccc(CC(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.10951055,20904 -212986,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1OCC,0,0.49051547,3751 -212987,CC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC1CCCCC1C,0,0.14093587,18695 -212991,CC1(C(=O)OCC(=O)NCCNC(=O)COC(=O)C2(C)CC2(Cl)Cl)CC1(Cl)Cl,0,0.081180066,22513 -212994,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.19706765,14469 -213000,Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccccc4Cl)CC3)c2c1C,0,0.50514036,3472 -213014,O=C(COC(=O)/C=C/c1ccccc1Cl)NCCNC(=O)COC(=O)/C=C/c1ccccc1Cl,0,0.21910077,13058 -213060,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCCC1,0,0.17729825,15918 -213085,O=C(NC1CCSc2ccccc21)c1ccccc1Br,0,0.3358322,7562 -213118,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.20734543,13771 -213120,Cc1cc(C)cc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.16032645,17141 -213125,Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.17430204,16126 -213131,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.25845975,10803 -213133,COc1cc2c(cc1OC)C(C)N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.19073354,14946 -213134,CCOc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.18311265,15515 -213150,Cc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C,0,0.1165133,20447 -213157,CC(C)Cc1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.0838586,22385 -213159,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.24202713,11692 -213171,Cc1c(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.3221173,8012 -213175,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,0,0.18688098,15212 -213184,COc1cc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc(OC)c1OC,0,0.5500556,2768 -213185,O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1)c1ccco1,0,0.65059304,1566 -213195,Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)nc1,0,0.30468667,8683 -213228,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)cc1,0,0.42092645,5129 -213237,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.45752913,4341 -213259,Cn1c(CCNS(=O)(=O)c2ccccc2)nc2cc([N+](=O)[O-])ccc21,0,0.38315094,6107 -213291,O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.36641884,6583 -213293,COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.2599705,10714 -213300,Cc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.32420298,7937 -213311,Cc1cccc(C)c1NC(=O)CNC(=O)c1cccnc1,0,0.072774105,22827 -213332,COc1ccccc1C(=O)N1C(CC(=O)Nc2ccccc2C)C(=O)NC2CCCCC21,0,0.088401765,22166 -213335,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1,0,0.57741433,2428 -213336,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1,0,0.2938403,9112 -213350,Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.20134659,14165 -213363,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc(Cl)nc1)CC2,0,0.3790494,6220 -213367,COc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.44044575,4710 -213374,COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1,0,0.32479024,7920 -213375,COc1cccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)c1,0,0.37144643,6440 -213384,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1F,0,0.06298354,23131 -213386,CCOC(=O)C1=C(COC(=O)COc2ccc(C#N)cc2)NC(=O)NC1C,0,0.14131379,18664 -213394,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1=O,0,0.10816619,21001 -213422,COc1cccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)CCCC5)c2=O)c1,0,0.5392699,2927 -213446,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.11123419,20805 -213451,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@H](C(=O)O)c1ccccc1,0,0.12157039,20102 -213460,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)c3ccccc3)CC2)C(C)C)cc1,0,0.0832499,22411 -213476,COc1cccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.16294806,16933 -213484,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)c(Cl)cc12,0,0.16351867,16895 -213503,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.19414186,14698 -213519,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.37042323,6464 -213528,CN(Cc1c(C(=O)N/N=C/c2ccc(F)cc2)nnn1-c1nonc1N)C1CCCCC1,0,0.4244447,5044 -213541,O=C(COc1ccc(Br)cc1)NCCCn1ccnc1,0,0.12613478,19806 -213547,Cc1ccc(-c2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)cc1,0,0.4421213,4675 -213558,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.30795544,8558 -213569,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1,0,0.06149348,23171 -213579,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1,0,0.6234515,1852 -213585,CCCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.37977678,6203 -213586,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl,1,0.9586337,8 -213589,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.115449436,20523 -213594,CCc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.09098419,22023 -213633,CCc1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(OC)c2OC,0,0.10475124,21215 -213650,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)cc1,0,0.122060545,20049 -213658,C=CCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21,0,0.4289845,4958 -213663,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.6778922,1310 -213667,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.1336949,19247 -213694,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC2(CC1)OCCO2,1,0.23716351,11955 -213703,CCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.61394745,1971 -213709,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.09994818,21534 -213717,CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1,0,0.61227673,1984 -213724,CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1,0,0.17332311,16198 -213744,Cc1ccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1,0,0.22585437,12650 -213753,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C(=O)C2C)cc1,0,0.19524711,14605 -213759,CC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.27282816,10080 -213763,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCC3,0,0.21227734,13454 -213773,N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12,0,0.28549606,9463 -213788,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.05085978,23385 -213790,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1,0,0.09710226,21708 -213794,O=C(NC1CCSc2ccccc21)c1cccc(Br)c1,0,0.38087046,6175 -213804,C=CCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.22189708,12901 -213814,CCCCc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.0886757,22149 -213823,CCC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.18764041,15149 -213825,C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1,0,0.051495444,23379 -213842,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1,0,0.045022212,23451 -213846,COc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.107841544,21025 -213853,CCOc1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1,0,0.13741815,18974 -213858,Cc1cccc(C(=O)NCC(=O)NC(C)CCc2ccccc2)c1,0,0.10198902,21410 -213863,CCCCOc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,0,0.10648685,21104 -213864,CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1,0,0.33291098,7658 -213877,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccccc3OCC)C2)c(=O)[nH]c1=O,0,0.08027762,22567 -213882,CCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC,0,0.19933502,14323 -213883,C=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1,0,0.2018024,14138 -213891,CCOc1ccccc1N1CC(C(=O)NCCOc2ccccc2OC)CC1=O,0,0.1162172,20462 -213894,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.0601745,23209 -213916,CCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(Cl)cc2)s1,0,0.09835105,21635 -213931,CC(C)Cc1nnc(NC(=O)CCC(=O)NCCc2ccc(Cl)cc2)s1,0,0.123595715,19950 -213938,CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.4181707,5187 -213942,COc1cccc(Nc2ncnc3onc(-c4ccccc4OC)c23)c1,0,0.6091472,2028 -213944,COC(=O)C1(Cc2cc(-c3ccc(OC)cc3OC)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.2239027,12781 -213947,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1cccc(Cl)c1,0,0.64884007,1581 -213949,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc2ccccc2n1,0,0.2523999,11115 -213950,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2-n2cccc2)cc1,0,0.21754354,13157 -213952,Cc1ccccc1C(=O)N1CCC(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)CC1,0,0.15050311,17943 -213953,Cc1cccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.15490131,17587 -213954,CCC(C)N(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.1459877,18261 -213963,CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC)C1CCCCC1,1,0.81323415,396 -213968,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)n[nH]1,0,0.1440468,18428 -213972,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CC1,0,0.23436433,12101 -213973,CC(C)c1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.14820619,18101 -213981,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1,0,0.26479274,10481 -213986,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.31080428,8457 -213997,Cc1cccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)c1,0,0.14716688,18173 -214019,CCOc1ncccc1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.26383618,10529 -214022,CC(Oc1ccc(Br)cc1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.47812793,3970 -214029,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)n[nH]1,0,0.09803226,21661 -214047,Cc1c(C)c2c(OCC(=O)NCc3ccco3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.34532064,7247 -214054,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.43807706,4759 -214078,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)c1,0,0.42783383,4983 -214085,CCc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.1196236,20235 -214090,Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1C,0,0.46719986,4166 -214098,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1,0,0.09684428,21723 -214101,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.37161645,6435 -214107,O=C(CSc1nncc2ccccc12)Nc1ccc(C(=O)O)cc1,0,0.1309199,19467 -214108,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F)C1CCCCC1,0,0.18742482,15172 -214123,Cc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12,0,0.40030536,5649 -214129,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.080158494,22575 -214135,O=C(CCC1CCCC1)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.25663564,10898 -214144,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1Cl)C1CCCO1,0,0.20967822,13626 -214146,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl)C1CCCO1,0,0.2654605,10450 -214147,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)C1CCCO1,0,0.23409988,12114 -214160,Cc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.085471235,22302 -214165,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(=O)NCC1CCCO1)n2CC,0,0.10209216,21403 -214177,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(O)cc1,0,0.4611071,4286 -214179,CC(C)c1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1,0,0.6128597,1979 -214184,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(C3CCCC3)CC2)s1,0,0.16504262,16791 -214185,O=C(Nc1ncccc1O)c1ccc(OCC2CCCO2)cc1,0,0.22374614,12790 -214187,O=C(c1ccc(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17264865,16255 -214199,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1,0,0.11856164,20313 -214214,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1C,0,0.27799276,9830 -214228,Cc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)ccc12,0,0.22850773,12489 -214232,CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.8304209,309 -214245,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.10743588,21050 -214252,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.23541133,12044 -214264,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.14525603,18321 -214265,COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1cccnc1,0,0.13908093,18839 -214290,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.11476727,20564 -214294,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c(OC)c1,0,0.7208283,985 -214300,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2cccs2)c(=O)[nH]c1=O,0,0.12735052,19722 -214314,O=C(N/N=C/c1sc(=O)n(Cc2ccc(Br)cc2)c1Cl)c1ccco1,1,0.6860241,1240 -214321,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.16298218,16930 -214322,CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.59877706,2141 -214330,O=C(O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.21681152,13209 -214336,O=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.20118743,14185 -214361,O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.31740332,8196 -214365,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.14955351,18003 -214378,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1,0,0.084642775,22340 -214396,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccncc2)n1,0,0.17077515,16397 -214400,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.09328989,21904 -214413,CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.19567011,14570 -214420,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC,0,0.41733417,5212 -214428,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1,0,0.24092922,11760 -214438,Cn1ncc(Br)c1C(=O)NC1CCCC1,0,0.16152589,17055 -214449,COC(=O)c1cc(NC(=O)CSc2ncn[nH]2)ccc1Cl,0,0.16769184,16608 -214452,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.18235001,15573 -214459,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F,0,0.35447678,6978 -214466,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.25113744,11181 -214480,Cc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1,0,0.17249532,16268 -214481,CC(C)NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.080735914,22541 -214496,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.15035623,17954 -214498,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCCC1,0,0.15221131,17804 -214606,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Cl,0,0.26892912,10296 -214611,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3809414,6173 -214612,CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1,0,0.23290737,12186 -214617,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccncc1,0,0.08148752,22501 -214618,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,0,0.1285567,19620 -214635,CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(N)=O)CO1,0,0.20945682,13645 -214663,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.13316242,19283 -214667,Cc1noc(C)c1CSCC(=O)Nc1nc2ccccc2s1,0,0.5002749,3565 -214679,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3ccccc3c2)c(OC)c1,0,0.49173295,3727 -214683,Cc1cc(C(F)F)nn1CC(=O)NC1CCCCCC1,0,0.107909255,21018 -214686,Cn1ccnc1SCC(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.08671373,22255 -214687,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(O)c2)c1CN1CCCC1,0,0.40066677,5630 -214701,CCOC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O,0,0.3369369,7529 -214709,N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2,0,0.3070276,8597 -214716,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.20784375,13736 -214726,Cc1c(C)c2ccc(OCC(=O)Nc3ccccc3C(N)=O)cc2oc1=O,0,0.2280528,12514 -214761,COc1ccc(CNC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.10436519,21246 -214765,COc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.15293394,17752 -214782,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1Br,0,0.61432654,1964 -214806,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2C2CCCCC2)cc1,0,0.3371719,7521 -214809,COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C(\C#N)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.43650073,4798 -214818,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1,0,0.38134944,6158 -214843,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.11379895,20631 -214848,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.08900565,22131 -214880,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccc(C(F)(F)F)c1,0,0.1386581,18864 -214885,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc(CN2CCOCC2)cc1,0,0.40319487,5553 -214904,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCC1,0,0.082228,22472 -214911,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2,0,0.32804033,7808 -214918,Cc1cccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2cccc(Cl)c2)c1,0,0.15085103,17919 -214923,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1,0,0.14310986,18510 -214929,CCOC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2OC)CC1,0,0.08615722,22277 -214940,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.7338218,882 -214944,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.58873075,2276 -214955,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(C(=O)O)cc1,0,0.56973684,2517 -214974,O=C(NNC(=O)c1ccc(F)cc1F)c1ccc(-n2cnnn2)cc1,0,0.10146904,21442 -214984,CCOc1ncccc1C(=O)Nc1ccc(C)cn1,0,0.26404202,10518 -214987,COc1ccc(-c2csc(NC(=O)CC(NC(C)=O)c3ccccc3)n2)cc1OC,0,0.40633267,5479 -214998,Cc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.18514739,15351 -215002,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,0,0.16112764,17081 -215003,COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.21106182,13535 -215015,CCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.44206128,4676 -215027,COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N(C)C)o2)c1,1,0.860801,203 -215035,O=C(c1cc2ccccc2o1)N1CCN(c2cccc(Cl)c2)CC1,0,0.5408023,2903 -215051,Cc1ccc(S(=O)(=O)CC(=O)NCc2ccccc2)cc1,0,0.16507626,16785 -215062,CC/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1,0,0.26062545,10679 -215064,COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.8084284,415 -215140,COc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1,0,0.22459474,12739 -215142,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1OC,0,0.09487456,21818 -215167,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.06805999,22995 -215168,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.1895304,15032 -215189,CCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc(=S)n3CC)c2=O)cc1,0,0.41551533,5261 -215190,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cccc(Br)c3)c(C)nc21,0,0.38409787,6080 -215191,COc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1OC,0,0.2350877,12065 -215228,CC(=O)NC(CC(=O)N1CCN(C(C)=O)CC1)c1ccccc1,0,0.06018131,23208 -215254,O=C(COC(=O)c1n[nH]c2ccccc12)c1cccc(Br)c1,0,0.2929985,9143 -215264,Cc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1,0,0.56472665,2574 -215265,N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.11487998,20558 -215277,Cc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.18514739,15352 -215283,CCOc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OCC,0,0.12500945,19863 -215284,COc1cccc(CN(C)C(=O)c2sccc2-c2ccccc2)c1OC,0,0.53441834,2989 -215285,O=C(NCC1CCCO1)c1ccc(COc2ccccc2)cc1,0,0.21546847,13306 -215288,COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)c(OC)c1OC,0,0.7051282,1098 -215293,CCOc1ccc(CCNC(=O)c2cc(C)nc3ccccc23)cc1OCC,0,0.57300055,2481 -215339,CC1CCCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.04912451,23408 -215367,COc1cccc(CNC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.26302966,10569 -215372,COc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccccc4cc3O)CC2)c1,0,0.6858675,1241 -215392,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c(C)c1,0,0.5981022,2145 -215396,Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.28727853,9387 -215405,COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1,0,0.24608296,11477 -215415,COc1cc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)ccc1OC(F)F,0,0.70544946,1095 -215427,CC(C)OCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.1771351,15927 -215430,COc1cc(OC)cc(C(=O)NC2CCSc3ccccc32)c1,0,0.38609624,6031 -215432,O=C(CSc1ccccc1)NNC(=O)c1ccccc1O,0,0.18455403,15403 -215441,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)c1,0,0.40393582,5529 -215449,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)CSCc2c(C)noc2C)c1,0,0.22189574,12902 -215452,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br,0,0.14436369,18402 -215458,CSc1ncccc1C(=O)Nc1cccc(C)n1,0,0.23141804,12300 -215476,COc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.19466081,14646 -215484,COc1ccc(C(=O)NNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.08694138,22237 -215505,O=C(c1cc2ccccc2o1)N1CCN(c2ccccn2)CC1,0,0.28853723,9324 -215528,COc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.31236443,8403 -215548,Cc1c(CCC(=O)NC2CC2)c(=O)oc2c(C)c(O)ccc12,0,0.1956575,14572 -215552,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,0,0.33414382,7627 -215554,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.30867115,8530 -215570,CCn1c(SCC(=O)N2CCOCC2)nnc1C(C)NC(=O)c1ccccc1,0,0.048822723,23411 -215589,Cc1c(C)c2cc(Cl)c(OC(C)C(=O)NCCN3CCOCC3)cc2oc1=O,0,0.34133688,7365 -215592,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.14126475,18669 -215594,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(O)c1ccccc1,0,0.28046536,9702 -215605,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c12,0,0.16222651,16995 -215615,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)N1CCOCC1,0,0.06871518,22973 -215624,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.27609155,9913 -215627,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.0756985,22727 -215646,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.22168028,12912 -215652,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@H](C(=O)O)c1ccccc1,0,0.1934111,14748 -215663,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.11168661,20768 -215691,COc1cccc(CNC(=O)c2cccnc2Sc2ccccc2)c1,0,0.2117132,13483 -215695,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12231572,20031 -215705,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(O)cc1O,0,0.17795655,15870 -215710,Cn1c(CNC(=O)CNS(=O)(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.057637293,23268 -215718,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCc1cccnc1,0,0.25057876,11218 -215734,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1,0,0.6812759,1275 -215752,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccn3)ccc12,0,0.1646683,16813 -215758,Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)cc(=O)oc2c1,0,0.105175726,21193 -215761,COc1ccc2oc(C(=O)N3CCc4ccccc43)c(C)c2c1,0,0.6620059,1457 -215780,COCCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.35072112,7095 -215782,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccccc1,0,0.13727349,18984 -215783,Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(O)c1,0,0.59273404,2228 -215798,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.15642026,17468 -215813,Cc1oc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc2c1C,0,0.24959932,11280 -215826,COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.19208926,14857 -215844,CCOc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.12710746,19742 -215852,COc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.112954766,20686 -215862,COc1cccc(CNC(=O)c2cccnc2Sc2ccc(C)cc2C)c1,0,0.5508015,2755 -215866,Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1,0,0.85139805,232 -215877,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(F)cc4s1)(C3)C2,0,0.32181233,8029 -215885,COc1ccc(NC(=O)CCCC2CCCCC2)c(OC)c1,0,0.21441193,13349 -215899,COc1ccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.055831663,23308 -215900,Cn1c(CNC(=O)CCNC(=O)c2cccc(Br)c2)cc(=O)n(C)c1=O,0,0.060160853,23211 -215944,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.08786077,22199 -215950,CC(C)Cn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc21,0,0.38657302,6020 -215955,O=C(NNC(=O)c1ccccc1F)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.14978933,17990 -215957,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)c3ccccc3)C2=O)cc1,0,0.27300382,10073 -215958,COc1ccc(CCN(C)C(=O)c2c(C)nn(CC(C)C)c2Cl)cc1OC,0,0.3022507,8775 -215978,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl,0,0.16166379,17050 -215985,CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1,0,0.087006785,22236 -215992,COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1,0,0.17383145,16163 -215995,COc1ccc(N2CC(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCC3)CC2=O)cc1,0,0.09002147,22077 -216006,O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.24521416,11535 -216015,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Br)cc1,0,0.19362505,14733 -216018,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1nc(-c2ccccc2)no1,0,0.16820024,16580 -216029,O=c1[nH]c(COc2ccc(Cl)cc2Cl)nc2ccccc12,0,0.74986464,766 -216034,COc1cccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1,0,0.361634,6734 -216038,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.11843309,20325 -216045,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1Cl,0,0.29865888,8927 -216049,CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2,1,0.7081769,1077 -216064,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.057096433,23280 -216076,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3cccnc3)c(Cl)cc12,0,0.22349305,12809 -216086,COc1ccccc1C(=O)NC1CCSc2ccccc21,0,0.30299297,8748 -216093,COc1ccccc1NC(=O)Cc1ccsc1,0,0.16298923,16929 -216128,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.20487654,13930 -216132,Cc1ccc(C(=O)NNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.088185385,22182 -216161,Cc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.18330553,15501 -216171,C=CCN1C(=NC(=O)COc2ccc(Cl)cc2)SC2CS(=O)(=O)CC21,0,0.15925288,17218 -216192,CC(C)NC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.17268741,16250 -216194,O=C(NC1CCSc2ccccc21)c1c(F)cccc1Cl,0,0.43376705,4854 -216208,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1=NN(c2ccccc2)C(=O)CC1,0,0.11849146,20320 -216248,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccccc2)CC1,0,0.30516392,8659 -216251,Cc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.21102661,13540 -216259,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.11359253,20648 -216261,COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.12744106,19714 -216272,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCN3CCOCC3)c12,0,0.17469601,16086 -216273,CCC(C)NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2C)CCCC4)CC1,0,0.055146653,23328 -216292,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nncs1,0,0.27301934,10070 -216303,CCc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1,0,0.3993064,5680 -216331,CCOc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.27097824,10180 -216336,C/C(=N\NC(=O)C1CC1)c1ccccc1Br,0,0.25098518,11192 -216347,CN1CCN(NC(=O)Nc2ccc(Br)cc2Cl)CC1,0,0.23013961,12388 -216358,CN1CCN(NC(=O)Nc2ccc(F)cc2)CC1,0,0.16968939,16469 -216359,CCc1ccccc1NC(=O)N1CCCc2ccccc21,0,0.30630136,8621 -216400,COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.26644123,10408 -216409,CCc1ccc(C(=O)N/N=C/c2ccncc2)s1,0,0.26759288,10354 -216429,CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1OC(C)C,0,0.3532426,7031 -216457,CCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.1667978,16683 -216462,CCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.1718888,16314 -216490,COc1cc(/C=N/NC(=O)c2ccc(N)cc2)ccc1OC(=O)c1cccc(C)c1,0,0.5745533,2459 -216498,CC(C)(O)C(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.37744793,6263 -216525,C/C(=N\NC(=O)Cc1ccccc1Cl)c1cccnc1,0,0.19188225,14876 -216574,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1C,0,0.29191026,9182 -216597,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccon1,1,0.20698094,13792 -216609,N#CCC(=O)NC1CCC(CC2CCC(NC(=O)CC#N)CC2)CC1,0,0.14768493,18138 -216627,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccnc1,0,0.1513354,17881 -216629,CSc1ccccc1NC(=O)c1csc(C)c1,0,0.24659222,11443 -216640,O=C(Cc1cccs1)NCCc1ccc(Cl)cc1,0,0.21594462,13281 -216654,O=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.16299143,16928 -216675,COc1ccc(CNC(=O)c2cc3cccc(O)c3oc2=N)cc1,0,0.66821736,1396 -216684,Cc1ccc(C)c(NC(=O)N2CCCCCC2)c1,0,0.1579211,17332 -216716,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(Cl)cc1,0,0.5953208,2194 -216719,O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2F)cc1)c1ccccc1,0,0.44785446,4567 -216722,CC(/C=N/NC(=O)c1ccccc1F)=C\c1ccccc1,0,0.6440574,1632 -216745,O=C(NCCCN1CCCC1=O)Nc1ccccc1Cl,0,0.08176463,22493 -216751,Cc1cc(C)cc(C(=O)N/N=C/c2ccoc2)c1,0,0.45741937,4342 -216752,COc1cc(OC)cc(C(=O)N/N=C\c2ccoc2)c1,1,0.44097662,4699 -216775,CCCc1cc(C(=O)Nc2ccc(Cl)cn2)cs1,0,0.3897568,5933 -216780,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1,0,0.17687456,15950 -216789,Cc1cccc(NC(=O)NNC(=O)CCc2ccccc2)c1,0,0.23166518,12279 -216791,Cc1ccc(Cl)cc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.20461087,13949 -216797,Cc1ccc(C)c(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c1,1,0.56383,2583 -216817,O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F,0,0.20370276,14007 -216832,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cnccn1,0,0.19198467,14868 -216836,CCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCO2,0,0.16609125,16721 -216852,Cc1cc(C)cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.2024914,14094 -216856,COc1ccc(NC(=S)Nn2cnnc2)c(OC)c1,0,0.15222734,17800 -216879,CCOC(=O)c1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.19486499,14628 -216894,O=C(NCc1ccccn1)Nc1ccc(Br)cc1,0,0.19552152,14581 -216917,S=C(NCc1ccccc1)NCc1cccc(Cl)c1,0,0.3692559,6499 -216918,O=S(=O)(c1ccccc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.1905239,14956 -216919,S=C(NCc1ccccc1)Nc1ccncc1,0,0.20009896,14273 -216928,O=C(N/N=C/c1ccccc1Cl)C1CC1,0,0.25851178,10802 -216933,C/C(=N\NC(=O)c1ccc(O)cc1)c1cccc(NC(=O)c2ccccc2C)c1,0,0.61414737,1966 -216938,C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccc(NC(=O)c2ccccc2F)c1,0,0.5985912,2143 -216958,O=C(Nc1ccncc1)Nc1ccc(F)cc1,0,0.18767108,15143 -216959,O=C(N/N=C/c1ccoc1)c1cccc([N+](=O)[O-])c1,0,0.20128378,14173 -216965,COc1ccc(Cl)cc1NC(=S)N1CCOCC1,0,0.14868024,18065 -216975,S=C(Nc1cccc(Cl)c1Cl)N1CCCC1,0,0.20200774,14118 -216980,O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc2ccccc12,0,0.18330264,15502 -216983,Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1,0,0.4012533,5612 -216990,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(C)c1,0,0.48424426,3871 -216994,Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.5197219,3233 -216995,COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1,0,0.22068162,12980 -217042,COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)n2)c1,0,0.5916503,2243 -217048,Cc1occc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.21368583,13389 -217061,Cc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.4882394,3797 -217067,COc1ccccc1NC(=O)c1ccccc1C(=O)Nc1ccccc1OC,0,0.5532741,2725 -217071,O=C(NN1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3537287,7013 -217078,CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.16728824,16637 -217082,CCN1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,0,0.50605357,3453 -217100,Cc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2c1,0,0.19859068,14368 -217116,C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.33950046,7431 -217119,Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1C,0,0.19424438,14684 -217132,COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3F)c2)cc1OC,0,0.16022407,17151 -217133,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,0,0.33493555,7605 -217164,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1,0,0.5067462,3447 -217165,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl,0,0.26074722,10674 -217169,Cc1ccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C,0,0.29142657,9198 -217172,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(F)cc1F,0,0.3615279,6743 -217174,Cc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1,0,0.31199825,8413 -217188,Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.29605076,9027 -217189,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccnc1,0,0.16400737,16858 -217201,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.46092585,4289 -217205,Cc1ccc(C)c(C(C)NC(=S)NC2CCCCC2)c1,0,0.37147576,6439 -217225,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl,0,0.42086437,5131 -217248,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.22402602,12774 -217252,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2cc1OC(C)=O,0,0.32009348,8103 -217263,CNC(C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1,0,0.60994476,2021 -217280,O=C1CCNCCN1[C@H](CO)Cc1ccccc1,0,0.16125645,17073 -217286,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.38434708,6073 -217295,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.33278102,7664 -217303,C#CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.23104586,12320 -217307,O=C(N/N=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(F)cc2)c1,1,0.61214507,1986 -217317,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)cc1,0,0.47989607,3947 -217348,O=C(CNC(=O)c1cccs1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.29773176,8962 -217354,COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC,1,0.75171417,746 -217380,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.30380684,8721 -217415,O=C(c1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.19244143,14821 -217420,Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.09370906,21879 -217425,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c(C)cc(=O)oc2c1,0,0.16519156,16775 -217426,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.1660624,16725 -217431,COc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1,0,0.23645394,11992 -217443,O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1,0,0.5298777,3066 -217445,CC(/C=N/NC(=O)COc1ccccc1C)=N\NC(=O)COc1ccccc1C,0,0.3162066,8264 -217460,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccccn3)c12,0,0.14151427,18648 -217469,Cc1ccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.05947961,23228 -217471,NC(=O)C1CCN(c2oc(/C=C/c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.7931179,490 -217476,COc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1,0,0.20197861,14119 -217490,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12,0,0.15690042,17420 -217496,Cc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.23518687,12058 -217514,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1,0,0.16082795,17101 -217522,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4cccnc4)C3c3cccc(O)c3)ccc2O1,0,0.110689625,20842 -217528,COc1ccccc1N1CCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1,0,0.2593594,10747 -217543,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1,0,0.34007686,7409 -217547,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC4CC4)c12)OC(C)(C)CC3,0,0.19501415,14617 -217555,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1)C1CCCO1,0,0.24599643,11485 -217568,Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCC(=O)O)(c5ccccc5)CC4)c(C)c3cc2c1C,0,0.10408121,21273 -217580,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCC4)ccc3C2=O)c1OC,0,0.39721578,5734 -217589,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Br)ccc1Br,0,0.2362777,12005 -217598,O=C(c1cccs1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.186387,15253 -217616,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.090225086,22067 -217637,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCC1CCCO1,0,0.11505467,20547 -217646,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1,0,0.4588999,4322 -217647,O=C(CSc1nc2ncc(Cl)cc2[nH]1)Nc1cccc(F)c1,0,0.44670647,4594 -217655,O=C(c1ccc(Br)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.11828985,20332 -217656,Cc1[nH]c2ccc(C(=O)N3CCN(C)CC3)cc2c1C,0,0.3604139,6774 -217665,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(F)cc1,0,0.113774665,20632 -217669,CCOc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.2625745,10590 -217678,C=CCn1c(=N)c(S(=O)(=O)c2ccc(C)c(C)c2)cc2c(=O)n3ccccc3nc21,1,0.9419618,29 -217699,COc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.11050899,20851 -217706,Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2114925,13499 -217711,CCOc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1OCC,0,0.5332034,3013 -217729,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1-c1cccs1,0,0.5233297,3173 -217748,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1,0,0.111104,20814 -217757,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)c1,0,0.28366977,9535 -217760,O=C1C(=O)N(Cc2ccncc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.20095049,14209 -217816,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.09461323,21834 -217817,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.084479034,22350 -217819,COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2oc1=O,0,0.08096092,22526 -217830,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(F)cc1,0,0.08909248,22127 -217841,O=C1CN(C(=O)COc2ccccc2)c2ccccc2N1,0,0.14835526,18090 -217843,Cn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.22597578,12643 -217850,Cc1cnc(NC(=O)c2c(Cl)cnn2C)s1,0,0.28094348,9679 -217859,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCCC1,0,0.11680068,20430 -217863,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCN3CCCCC3=O)C2)cc1,0,0.1446414,18381 -217870,O=C(COc1ccc(Br)cc1)Nc1ccc2oc(=O)ccc2c1,0,0.34206915,7341 -217874,CCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.14726676,18162 -217876,CC(CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1,0,0.2175186,13161 -217877,Cc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.13254698,19335 -217883,Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1,0,0.09671539,21732 -217892,COc1ccc(CCN2CC(C(=O)N(C)C3CCOCC3)CCC2=O)cc1,0,0.108383924,20986 -217895,COCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.29695892,8989 -217897,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.20409428,13983 -217910,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C,0,0.15110946,17898 -217919,O=C(c1ccoc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.1448813,18353 -217951,Cc1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.32169384,8033 -217954,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1C[C@H]2CC[C@H]1C2,0,0.37307626,6389 -217957,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1F,0,0.110249415,20866 -217963,CC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)s1,0,0.11513888,20541 -217991,Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)c(Cl)c1,0,0.38482463,6063 -217993,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCC1)c1ccccc1F,0,0.17048866,16412 -217994,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.18504758,15357 -217999,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c([N+](=O)[O-])c1,0,0.18479478,15376 -218007,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)[nH]n1,0,0.064622335,23090 -218008,CCN(CC)C1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1,0,0.2234241,12817 -218010,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC,0,0.25202668,11140 -218015,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.1254748,19845 -218016,Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1,0,0.27953604,9750 -218024,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.18534699,15339 -218036,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1,0,0.155687,17527 -218038,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.13135512,19427 -218041,Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O,0,0.18069288,15695 -218053,Cc1ccc(NC2CCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)C2)cc1C,0,0.27263123,10087 -218056,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCc1cnccn1,0,0.045203656,23449 -218062,COC1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.37417364,6358 -218071,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.15858832,17279 -218099,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(C)CSC)CC1,0,0.12551914,19842 -218108,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.16186845,17027 -218113,CC/C(Cc1ccccc1)=N/NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.22263125,12858 -218125,O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccc(O)cc1,0,0.7402104,832 -218175,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.11140792,20788 -218187,Cc1cc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc(C)c1Cl,0,0.47598773,4020 -218205,C=CCn1c(C)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.261456,10642 -218214,COc1cccc(C(=S)N2CCOCC2)c1OS(=O)(=O)c1ccc(Cl)cc1,0,0.24001026,11797 -218231,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCOCC2)cc1,0,0.1257354,19824 -218234,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1,0,0.28481922,9497 -218236,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1,0,0.6985339,1161 -218251,Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c1C,0,0.13066392,19487 -218291,Cc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)cc1C,0,0.08282485,22439 -218307,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1,0,0.20993458,13610 -218337,COc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1OC,1,0.86619526,181 -218344,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1,0,0.14870784,18062 -218372,CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1OCC,1,0.2093219,13656 -218377,CCCc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)cc1,0,0.21783952,13137 -218385,CCc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.60107166,2119 -218389,Cc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1,0,0.20280145,14071 -218396,CCc1ccccc1NC(=O)Nc1ccon1,0,0.15662508,17449 -218407,S=C(NCCc1cccc(Cl)c1)NC1CCCCC1,0,0.25346905,11053 -218409,Cc1ccc(NC(=S)N2CCCC2)cc1C,0,0.21124695,13518 -218419,N=c1oc2ccc(Br)cc2cc1C(=O)NCc1ccc(F)cc1,0,0.67754185,1315 -218426,Cc1c(C(=O)N/N=C/c2ccoc2)cccc1[N+](=O)[O-],0,0.42875576,4963 -218440,Fc1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.4086808,5428 -218443,CSc1cccc(NC(=O)NNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.05477947,23331 -218451,Cn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3O)ccc21,0,0.91134125,60 -218478,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)ncn3n2)cc1,0,0.3647144,6630 -218496,O=C(NCc1ccccn1)Nc1ccccc1F,0,0.11976761,20219 -218502,CCc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.26294163,10571 -218505,COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.34491447,7260 -218507,Cc1ccc(-n2ncc(C(=O)NCC3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C,0,0.28912252,9298 -218509,CCCCc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.20875588,13691 -218511,CC(=O)c1cccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c1,0,0.17689846,15948 -218513,O=C(Nc1ccccc1)Nc1ccc2c(c1)CCC2,0,0.3580506,6851 -218525,C=CCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.28295687,9575 -218562,O=C(NCCc1ccc(Cl)cc1)c1ccc(Br)s1,0,0.3117586,8419 -218563,COc1cccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1,0,0.61746085,1919 -218575,CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1,0,0.37829825,6238 -218578,CCOc1cccc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)c1,0,0.22236127,12876 -218580,O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.1864128,15250 -218585,Cc1ccc(C)c(OCc2cc(C(=O)N3CCNC(=O)C3)no2)c1,0,0.412456,5326 -218612,COc1ccc(C(=O)N2CCN(C)C(C)C2)cc1OC1CCN(C(C)=O)CC1,0,0.059487503,23227 -218614,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.23541133,12045 -218617,CC(C)(O)c1[nH]c2cc(F)ccc2c1C(C)(C)O,0,0.45846403,4329 -218621,COc1ccc(/C=C/C(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.34836307,7156 -218643,Cn1cc(CCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cn1,0,0.09910765,21585 -218661,Cc1ccc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc1C,0,0.39679727,5742 -218679,COc1ccc(NC2CCCN(C(=O)c3cc(C)nc4cc(F)ccc34)C2)cc1,0,0.6902213,1212 -218680,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C,0,0.2973211,8977 -218681,O=C(c1ccccc1)C1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.074502975,22760 -218699,COc1ccc(C)cc1S(=O)(=O)NC(C)c1cnn(-c2ccccn2)c1C,0,0.23823336,11894 -218703,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.13912658,18836 -218719,Cc1ccc(CC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.1951943,14607 -218727,O=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26738176,10364 -218734,CC1CCN(Cc2nnnn2CCCC(=O)N(C)C(C)c2ccccn2)CC1,0,0.25225323,11127 -218749,CN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.19846867,14379 -218781,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.16230056,16986 -218789,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1C,0,0.2445781,11556 -218796,Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccccc2)cc1,0,0.093309075,21902 -218798,CC12CC3CC(C)(C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2,0,0.07354272,22794 -218802,C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.39560953,5781 -218811,CCC(NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccc(C)cc1,0,0.49681288,3635 -218814,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C(C)C)no3)cc2)CC1,0,0.08012478,22576 -218824,CC(CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1,0,0.18909958,15056 -218836,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.28166038,9640 -218842,CCCN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.24736342,11397 -218843,CCOC(=O)C1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.3162097,8263 -218856,CSc1ccccc1OCc1cc(C(=O)N(C)C2CCCc3ccccc32)no1,0,0.47529486,4030 -218862,CCc1nnc(SCC(=O)Nc2nnc(C)s2)n1CC1CCCO1,0,0.11087653,20825 -218864,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C,0,0.13554576,19129 -218866,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)c1,0,0.25897244,10777 -218896,Cc1cccc(C)c1NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.2674977,10359 -218898,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,0,0.11761758,20380 -218928,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.21267034,13432 -218929,O=C(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.18373984,15465 -218941,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(OC)n1,1,0.549576,2775 -218964,NC(=O)c1ccccc1NC(=O)CSC1=NCCS1,0,0.14658865,18214 -218970,Cc1nn(C)cc1S(=O)(=O)NCc1ccccc1Cl,0,0.14488733,18351 -218976,Cc1ccccc1CC(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,0,0.1525205,17785 -218979,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NCCCC1CCCC1,0,0.07805886,22659 -218985,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.13967797,18790 -218997,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.0634443,23123 -219015,COc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.1418574,18622 -219017,COc1ccc(Br)cc1S(=O)(=O)N1CCN=C1c1ccccc1,0,0.35990715,6791 -219022,COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(OC)c1,0,0.27032363,10213 -219025,COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC)c(CSCC(=O)O)c3)cc2OC)cc1,1,0.88530946,124 -219052,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.20742978,13760 -219056,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cn1,0,0.13612476,19075 -219071,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1,0,0.33467492,7611 -219085,COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N2CCSCC2)no1,0,0.3038146,8719 -219088,O=C(Nc1ncccc1O)c1ccc2ccccc2c1,0,0.4828903,3894 -219108,CN(Cc1ccccc1)C1CCCN(C(=O)COc2ccccc2Cl)C1,0,0.16319709,16915 -219128,COCC(C)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.19169034,14882 -219139,O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,0,0.38363045,6092 -219166,O=C(Nc1cccc(-n2cnnn2)c1)c1ccncc1,0,0.12732004,19725 -219174,COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1,1,0.52301186,3179 -219176,O=C(NC(=S)Nc1ccccc1Br)c1ccc2c(c1)OCO2,0,0.2954707,9052 -219180,Cc1oc2cc3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C,0,0.13223757,19359 -219192,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)o1,0,0.42471918,5037 -219211,COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl,0,0.22297058,12838 -219216,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3)CC2)cc1,0,0.08660447,22261 -219233,CC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,0,0.18243112,15565 -219248,Cc1ccc(OCC(=O)Nc2ccon2)c([N+](=O)[O-])c1,0,0.16104315,17087 -219251,O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1,0,0.31479475,8311 -219254,COc1cccc(NS(=O)(=O)NC(=O)c2c(C)[nH]c3ccccc23)c1,0,0.4525127,4450 -219298,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)c1,0,0.24632804,11467 -219304,COCCN1CCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1,0,0.30399802,8708 -219308,CN1CCCN(C(=O)COc2ccc(F)cc2Cl)CC1,0,0.15620829,17484 -219314,COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c(F)c1,0,0.30507818,8664 -219336,C/C(=N\NC(=O)c1cccc(O)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.5597549,2635 -219344,Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.46655378,4177 -219370,O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccco1,0,0.58552486,2315 -219386,COc1cccc(CN2CC(C(=O)NC3(c4ccccc4)CC3)CCC2=O)c1,0,0.16867933,16537 -219387,Cc1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1C,0,0.31527904,8291 -219392,CCOc1ccccc1C(=O)NN1CCOCC1,0,0.17098849,16382 -219402,Cc1ccc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.3295226,7757 -219414,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1,0,0.23088698,12333 -219517,CCc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.29847372,8938 -219522,O=C1C2CCCCC2C(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.16178176,17041 -219529,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10151746,21439 -219536,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1,0,0.42303756,5071 -219547,COc1ccc(CCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1,0,0.21723838,13176 -219553,Cc1ccc(NC(=O)Nc2ccon2)cc1Cl,0,0.2914073,9199 -219569,COc1ccc(OC)c(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.14629777,18241 -219570,Cc1ccc(C)c(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.14417441,18417 -219595,Cn1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cn1,0,0.118822314,20284 -219599,CCCCc1nc2cc(C(=O)N3CCN(c4cnccn4)CC3)ccc2o1,0,0.22405058,12773 -219604,COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c(OC)c1,0,0.2174333,13166 -219607,COc1ccc(C)cc1NC(=O)NC1CCCc2ccccc21,0,0.33533838,7583 -219617,COc1ccccc1NC(=O)NNC(=O)C(C)Oc1ccc2ccccc2c1,0,0.37448883,6350 -219622,CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.64014137,1668 -219627,CCOc1cc(C(=O)N/N=C/c2ccoc2)cc(OCC)c1OCC,0,0.5358897,2967 -219666,O=C(Nc1ccncc1)Nc1cccc(Cl)c1Cl,0,0.34307876,7316 -219670,CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1,0,0.23752753,11940 -219672,CCCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.31295854,8382 -219686,O=C(Nc1ccc(F)cc1F)N1CCCCCC1,0,0.13837549,18892 -219691,O=C(NCc1cccnc1)Nc1cccc(Cl)c1Cl,0,0.27394968,10017 -219701,CC(NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.29948062,8887 -219719,Cc1ccc(OC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1,0,0.090387374,22060 -219721,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1,0,0.05659355,23290 -219732,Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cs1,0,0.35142937,7078 -219737,COc1ccc(OC)c(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)c1,0,0.6577146,1499 -219744,Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.397735,5728 -219749,COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)n1,0,0.73806065,852 -219784,CCOc1ccccc1N1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.35525307,6948 -219790,C/C(=N\NC(=O)Cc1ccccc1)c1cccnc1,0,0.1837384,15466 -219791,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1C,0,0.5298334,3068 -219810,Cc1nc(NC(=O)CSc2nc3ccccc3s2)sc1C(=O)N(C)C,0,0.5502832,2765 -219811,COCCCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.31328982,8368 -219812,COCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.30067164,8837 -219816,COc1ccc(CCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1,0,0.61678064,1928 -219825,CSc1ncccc1C(=O)Nc1ccc(C)cn1,0,0.24582903,11497 -219838,Cc1c(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c1=O,0,0.44785613,4566 -219844,CCCC(C)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.12273205,20004 -219846,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl,0,0.19340834,14750 -219878,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1nnc(-c2ccco2)n1CC,0,0.035208996,23522 -219883,CCCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c2ccccc2c1=O,0,0.12524197,19856 -219890,CCOc1ccccc1NC(=O)NCc1ccccn1,0,0.19995046,14285 -219894,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(c4ccc(OC)cc4)(c4ccc(OC)cc4)C3=O)CC2)cc1,0,0.35410917,6998 -219903,CC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C)CC1,0,0.069597594,22940 -219916,Cc1cc(C)cc(SCc2noc(C(=O)NCCCN3CCOCC3)c2C(=O)NCCCN2CCOCC2)c1,0,0.20683938,13806 -219919,O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.53464836,2984 -219922,CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1,0,0.40120173,5614 -219934,Cc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccoc2C)c1,0,0.09277784,21937 -219935,Cc1ccsc1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13503723,19162 -219953,Cc1ccc(NC(=S)NC(=O)C2CC2)cc1Cl,0,0.25205633,11136 -219954,C/C(=N\NC(=O)c1ccco1)c1ccc(C(=O)O)s1,0,0.13902262,18843 -219957,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.65629154,1511 -219962,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)cc1C(F)(F)F,0,0.20570962,13874 -219990,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)N2CCCC2)cc1,0,0.32269305,7992 -220003,CCn1c(SCC(=O)NC(C)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17655869,15970 -220009,Cc1ccccc1OCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.24263898,11660 -220022,O=C(CNC(=O)c1ccco1)NCC1CCCO1,0,0.08320629,22413 -220032,CCOc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1,0,0.14083706,18703 -220053,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1=O,0,0.10275403,21351 -220067,COc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1COc1ccccc1,0,0.8011091,454 -220069,Cc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1,0,0.4371629,4783 -220078,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1,0,0.18210258,15595 -220084,CCOc1ccc(NC(=O)CN(C)C(=O)CSC(C)C(=O)Nc2cc(C)on2)cc1OCC,0,0.08833396,22176 -220096,CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnnn1C,0,0.25276452,11087 -220100,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07503497,22742 -220101,Cc1nnc(SCC(=O)Nc2nccs2)o1,0,0.14641206,18233 -220116,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.13125397,19434 -220141,O=C(NNC(=O)c1ccco1)c1cccc(Br)c1,0,0.18710376,15197 -220143,O=C(O)c1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)cc1,0,0.15758641,17368 -220155,COc1ccc(OC)c(C(C)NC(=S)NC2CCCCC2)c1,0,0.23091073,12329 -220182,CC1CCCC(NC(=O)c2ccc(COc3ccccc3)o2)C1C,0,0.34480116,7268 -220205,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1C,0,0.44626537,4603 -220211,COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1,1,0.6792139,1291 -220217,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1cccs1,0,0.10607082,21136 -220228,COc1ccc(NC(=O)CSCC(=O)N=c2sccn2C)cc1,0,0.12563415,19831 -220231,CCOC(=O)C1=C(COC(=O)Cc2ccccc2)NC(=O)NC1C,0,0.27076304,10193 -220239,CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2,0,0.083444834,22401 -220243,COc1cc(NC(=O)CCC(=O)c2cccs2)cc(OC)c1,0,0.1952571,14603 -220244,Cc1ccnc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.16395332,16862 -220248,O=C(/C=C/c1ccccc1F)N1CCN(c2ccccn2)CC1,0,0.47139692,4098 -220256,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1,0,0.34766924,7176 -220260,CC(C)Cn1c(N)c(C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.13364184,19250 -220262,COc1ccc2oc(C(=O)OCC(=O)N3C(C)CCCC3C)c(C)c2c1,0,0.2700423,10229 -220270,Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1,0,0.32951024,7759 -220279,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.12461851,19888 -220282,COc1ccc(NC(=O)CN(C)C(=O)C(C)Sc2ccccc2)cc1,0,0.133886,19234 -220291,Cc1ccc(C)c(SCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.28629526,9427 -220300,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.23593095,12027 -220364,Cc1sc2nc(SCC(=O)N3CC(C)OC(C)C3)n(C)c(=O)c2c1C,0,0.23029155,12374 -220369,O=C(Cc1ccc(Cl)c(Cl)c1)N/N=C/c1cccnc1,0,0.41132218,5354 -220370,O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.821386,350 -220384,Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1,0,0.21077904,13557 -220406,CCOc1ccccc1NC(=S)N1CCCCCC1,0,0.15790841,17335 -220408,CCOc1ccc(NC(=O)NNC(=O)C(C)Oc2ccccc2OC)cc1,0,0.19796741,14414 -220421,COc1ccc(Cc2nnc(SCC(=O)N(C)c3ccccc3)o2)cc1,0,0.17695825,15941 -220431,O=C(Nc1ccc(Br)cc1Br)C1CC(=O)N(Cc2ccccc2)C1,0,0.20424853,13966 -220434,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCO2,0,0.10457154,21235 -220439,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCC(C)CC3)c(C)o2)cc1,0,0.16226502,16993 -220440,COc1ccc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.14611427,18254 -220446,Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.11100867,20820 -220452,CC(=O)c1cccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)c1,0,0.13919029,18827 -220463,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1,0,0.169035,16510 -220468,CCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.18128093,15653 -220472,COc1cc(OC)cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.27215773,10110 -220475,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(N(C)C)cc3)ccc2O1,0,0.08399909,22376 -220487,CCCCc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)s1,0,0.071496084,22879 -220494,CC1CCC(NC(=O)CNC(=O)c2cccs2)CC1,0,0.08806564,22191 -220500,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.323811,7950 -220503,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1,1,0.9554453,14 -220512,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]c1=O,0,0.10942918,20912 -220539,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)cc1,0,0.31391382,8341 -220544,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC1CCC(C(=O)O)CC1,0,0.1660389,16728 -220550,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCC1CCC(C(=O)O)CC1,0,0.13433607,19201 -220560,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)C(=O)C2C)cc1,0,0.18846492,15098 -220572,CCn1nnc2cc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)ccc21,0,0.26390493,10526 -220600,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)cc1,0,0.5771769,2432 -220601,CC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccco2)c2ccccc21,0,0.39603612,5762 -220605,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.19600329,14544 -220637,Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.10850942,20974 -220639,Cc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1,0,0.04257961,23478 -220651,O=C(OCC(=O)N1CCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.048527136,23416 -220682,C[C@H](NC(=O)c1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.10585654,21149 -220697,COCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11684009,20427 -220716,CC1CCCC(C)N1C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12,0,0.084097244,22370 -220724,Cc1cccc(NC(=S)NC2CCSc3ccccc32)c1,0,0.4615719,4276 -220731,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.23805813,11907 -220737,C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2C1=O,0,0.40174448,5594 -220738,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)nc1,0,0.11721038,20405 -220747,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.37909245,6216 -220772,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.20956631,13634 -220788,O=C(NCC1CCCCC1)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1,0,0.25858566,10799 -220795,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.16330004,16908 -220801,COc1ccc(NS(=O)(=O)NC(=O)c2c(C)n(C)c3ccccc23)cc1,0,0.4380729,4760 -220802,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n[nH]1,1,0.65962,1475 -220804,CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O,0,0.36300656,6697 -220807,O=C1CN(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.07342582,22800 -220810,CC(NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1)c1ccccc1,0,0.14486109,18355 -220815,Cc1cc(C)c(C(=O)COC(=O)Cn2c(C)csc2=O)cc1C,0,0.18193915,15608 -220823,Cc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)c(O)c1,0,0.41700727,5219 -220829,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O,0,0.209715,13621 -220844,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,0,0.090792015,22038 -220848,C/C(=N/NC(=O)CNC(=O)COc1cccc(C)c1)c1ccc(Cl)cc1,0,0.19014575,14990 -220858,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)c(C)c2c1,0,0.35110784,7089 -220860,O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.08126295,22506 -220863,CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.12623021,19797 -220864,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.17469087,16087 -220873,N#CCC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1,0,0.27498016,9962 -220882,CC(OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cn1,0,0.2842598,9514 -220897,COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1,0,0.042140886,23480 -220902,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1,0,0.27377328,10022 -220909,CCN(CC)c1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.23380794,12132 -220917,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1,0,0.2763469,9901 -220919,O=C(COC(=O)c1c(Cl)cccc1Cl)NCC1CCCO1,0,0.1278025,19684 -220922,O=C(NNC(=O)c1cc2ccccc2cc1O)NC1CCCCC1,0,0.30561358,8643 -220952,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1OC,0,0.18372199,15468 -220956,Cc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.32059887,8080 -220960,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccccc1,0,0.23530684,12051 -220969,Cc1ccc(CN2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.13121554,19439 -220976,CCCCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.37211752,6418 -220987,Cc1c(C)c2ccc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2oc1=O,0,0.29109466,9208 -220999,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccco2)C(=O)[C@]31C,0,0.21737649,13169 -221000,CCCc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.07081199,22900 -221004,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.26432547,10503 -221006,COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9577286,10 -221010,CC(C)c1c(C(=O)N/N=C/c2ccccc2C(=O)O)nnn1-c1nonc1N,0,0.31156877,8427 -221013,CCC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C,0,0.4621237,4264 -221015,CC(NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.24493052,11545 -221018,COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.08086339,22531 -221025,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.16006151,17164 -221036,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc12,0,0.19116396,14914 -221046,Cc1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1,0,0.26841334,10313 -221057,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1,0,0.25811917,10815 -221063,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2)cc1,0,0.08269421,22445 -221064,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCCCC1,0,0.12848584,19626 -221067,Cn1c(CNC(=O)CNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.05470134,23333 -221078,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl)C1CC1,0,0.23452981,12092 -221085,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.34722772,7197 -221097,N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCC2,0,0.3070276,8598 -221101,CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCS(=O)(=O)C1,0,0.41424873,5290 -221102,COc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O,0,0.51487124,3310 -221133,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12,0,0.1669293,16665 -221146,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.07061497,22905 -221164,Cc1ccsc1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.18666364,15228 -221178,COc1ccc2[nH]c(C(=O)NCCCN3CCCC3=O)c(C)c2c1,0,0.10634572,21112 -221198,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1C(=O)O,0,0.0985905,21623 -221206,COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1,0,0.051573243,23377 -221209,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.3107817,8461 -221223,Cc1c(C)c2ccc(OCC(=O)Nc3cccnc3)c(C)c2oc1=O,0,0.238738,11868 -221227,COc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.061071057,23183 -221232,Cc1ccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.22715315,12569 -221257,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O,0,0.1350928,19159 -221264,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)O,0,0.23963453,11820 -221288,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.44614694,4606 -221291,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.3407118,7387 -221298,COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1,0,0.09653064,21742 -221299,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1Cl,0,0.20102617,14201 -221305,Cc1cc(C)n(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.13859272,18868 -221312,CCCc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.06772225,23003 -221319,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1,0,0.36744636,6547 -221320,Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)c1,0,0.3240056,7942 -221324,Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)NC(C)(C)C,0,0.18467511,15388 -221330,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1nccs1,0,0.06926606,22951 -221333,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCN1CCOCC1,0,0.21866775,13088 -221369,O=C(CCCOc1cccc(Br)c1)NC1CCC(O)CC1,0,0.14435513,18403 -221371,O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1,0,0.06492532,23076 -221402,COc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1OC,0,0.608064,2045 -221414,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1,0,0.4588289,4323 -221438,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.19810832,14404 -221453,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1,0,0.07942957,22608 -221477,CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.25551346,10948 -221506,c1ccc(-c2cc3ccccc3[nH]2)cc1,0,0.5011232,3549 -221513,CCNCC(O)c1cccc(O)c1,0,0.21654248,13231 -221515,O=C1/C(=C/c2cccs2)CCC/C1=C\c1cccs1,0,0.8716459,164 -221524,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2)cc1,0,0.07296063,22820 -221547,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9610148,7 -221552,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSC(=S)N2CCCC2)c1,0,0.15445276,17619 -221555,Cc1cccc(C(=O)OCC(=O)c2cccc(Br)c2)c1O,0,0.34333286,7312 -221576,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.16046433,17130 -221579,CCC1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1,0,0.122775964,20000 -221582,Cc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1,0,0.20590475,13863 -221585,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1,0,0.1711221,16375 -221593,O=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.168493,16557 -221594,O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.5023319,3527 -221612,CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)Nc2ccccc2)c1Cl,0,0.29298407,9145 -221630,COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)C2)cc1,0,0.22239883,12873 -221638,COc1ccc(CCNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.139205,18825 -221646,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(F)cc1F,0,0.17777894,15890 -221647,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cn1,0,0.31021625,8474 -221648,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccn2)CC1,0,0.34464228,7273 -221660,O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1,0,0.43229738,4890 -221671,Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccccn2)c(C)c1C,0,0.31202292,8412 -221678,CC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1,0,0.18313737,15513 -221700,CC(C)c1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N,0,0.5565775,2685 -221703,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12,0,0.7788844,567 -221709,Cc1ccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)cc1,0,0.55758375,2669 -221710,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1cccnc1,0,0.2824304,9599 -221717,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC,0,0.07560873,22730 -221727,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.51962394,3234 -221733,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)cc1,0,0.30227283,8774 -221736,CCOc1ccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)cc1,0,0.61111003,1997 -221741,CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1,0,0.06753219,23012 -221748,COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3ccc(OC)cc3)[C@@H]2C1,0,0.27455884,9984 -221760,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.29820144,8952 -221763,O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.36748007,6544 -221770,COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1,0,0.27485445,9967 -221780,Cn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCCC1,0,0.14438607,18400 -221800,COc1ccc(NC(=O)CS(=O)c2cccc(Cl)c2)cc1,0,0.24964918,11276 -221801,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.09893455,21594 -221808,COc1ccc(NC(=O)CS(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.2883999,9326 -221810,O=C(Nc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.1754129,16042 -221812,O=C(CS(=O)(=O)c1ccccc1Cl)N1CCOCC1,0,0.11490869,20556 -221818,COc1ccc(C(=O)NCCONC(=O)c2ccc(OC)cc2)cc1,0,0.15309963,17741 -221822,COc1ccc(OC)c(S(=O)(=O)NCc2cc(-c3ccccc3)no2)c1,0,0.34387448,7299 -221825,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.25340357,11057 -221832,O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1-n1cccc1,0,0.20627964,13842 -221841,COc1cccc(NC(C)=[N+](C)CCNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.32109958,8057 -221844,CC(C)(C)OC(=O)n1cc(/C=N/NC(=O)c2ccco2)c2ccccc21,0,0.3806156,6186 -221853,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCC(O)CC3)c([N+](=O)[O-])c2)CC1,0,0.22483379,12714 -221873,CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.24257162,11661 -221878,CCOC(=O)c1cncn1C(C)c1ccccc1,0,0.24758893,11385 -221895,CC[C@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.099812165,21544 -221912,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.3398661,7416 -221913,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.13093148,19465 -221931,CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.23971038,11814 -221944,CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.15407203,17658 -221945,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCC1,0,0.18133697,15650 -221948,CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.48400107,3877 -221959,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1,0,0.4576788,4339 -221979,CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O,0,0.6293873,1781 -221983,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.5310014,3043 -221989,COc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC,0,0.44450644,4631 -221997,Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.23763752,11933 -222001,O=S(=O)(NCCCCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.3552931,6946 -222003,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1,0,0.27398524,10014 -222023,N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.7657409,652 -222024,CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1,0,0.14753242,18143 -222040,CCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.48044565,3938 -222042,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1CSc1ccccc1,0,0.5625393,2597 -222055,Cc1csc(C(=O)NCC(=O)NNC(=O)c2cccc(Cl)c2)c1,0,0.11162227,20771 -222075,Cc1noc(C)c1C(=O)Nc1ccc(C#N)cc1,0,0.13737155,18978 -222092,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3C(=O)O)c([N+](=O)[O-])c2)CC1,0,0.21968503,13033 -222097,O=S(=O)(NCCc1ccccc1)c1ccc(Br)s1,0,0.32101282,8060 -222112,CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2cccs2)c(=O)n(C)c1=O,0,0.22532505,12677 -222125,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,1,0.7543197,733 -222128,Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1,0,0.18410596,15435 -222133,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1,0,0.060140114,23212 -222159,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.18135184,15647 -222179,COc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)cc1,0,0.25787356,10831 -222180,O=C(CS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.12765092,19700 -222188,O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2,0,0.15235175,17795 -222190,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1,0,0.6711716,1373 -222205,COC(=O)c1cc(NC(=O)c2c(C)noc2C)ccc1N1CCOCC1,0,0.21539155,13310 -222208,CC(=O)N[C@@H](Cc1ccc(O)cc1)CN1C(N)=NC[C@@H]1CC(C)C,0,0.23233277,12229 -222234,CC(C)CCCN1CCN=C1N(C)C,0,0.22959617,12426 -222237,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.579815,2392 -222240,COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)c1OCc1ccc(F)cc1,1,0.612462,1982 -222264,CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12,0,0.27168506,10137 -222286,CCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)oc1C,0,0.14991428,17983 -222288,CSc1nc(NS(=O)(=O)c2ccc(F)cc2F)nn1C,0,0.17991821,15746 -222301,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.084326535,22359 -222334,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,0,0.7265054,929 -222350,CCN1CCc2nc(N)oc2CC1,0,0.19934975,14319 -222388,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0,0.3693277,6497 -222395,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,1,0.83089125,307 -222426,CCCCCCCC(=O)OCC(O)CO,0,0.100472845,21501 -222458,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,0,0.2735971,10029 -222471,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0,0.49830845,3603 -222487,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.24497607,11543 -222493,CCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC,0,0.23502769,12069 -222531,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0,0.16715603,16649 -222622,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,0,0.36504957,6621 -222642,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,0,0.37100625,6446 -222653,CC(CC=O)CCCC(C)(C)O,0,0.38317052,6106 -222657,FC(F)OC(Cl)C(F)(F)F,0,0.26593146,10431 -222658,OCC1O[C@@H](O[C@@H]2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,0,0.2379572,11916 -222698,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,0,0.5865143,2299 -222709,NC(=S)NS(=O)(=O)c1ccc(N)cc1,0,0.18357019,15479 -222775,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(F)cc1)CS(=O)(=O)C2,0,0.14800276,18116 -222781,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+])C(=O)OC(C)(C)C,0,0.11154125,20778 -222800,CC1CCCCN1S(=O)(=O)CCNC(=O)c1ccccc1,0,0.11233458,20733 -222806,CC(C)CC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O,0,0.3427272,7326 -222818,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Cl)cc1,0,0.7219768,971 -222819,O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Cl)cc1,0,0.73501074,873 -222842,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)C)C2,0,0.53291684,3019 -222844,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1,0,0.62306756,1857 -222856,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)C1CC1,0,0.20334321,14033 -222862,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.3133549,8364 -222864,COc1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c(OC)c1,0,0.144735,18369 -222878,O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NCC1CCCO1,0,0.15520522,17559 -222879,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(OC)c1,0,0.07421846,22771 -222893,CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.5007522,3552 -222923,Cn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.1725792,16261 -222927,Cc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])s3)ccc2s1,0,0.42663473,5008 -222934,CCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1,0,0.27181318,10132 -222962,CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1,0,0.6539354,1534 -222967,CCOC(=O)c1csc(NC(=O)C2=COCCO2)n1,0,0.15308599,17742 -222970,COc1ccccc1/C=C/C(=O)NC(=S)N1CCOCC1,0,0.12423158,19916 -222975,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCOc3ccccc3)cc2)n1,0,0.12864375,19613 -222976,COc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.6945118,1184 -222989,Cn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2cc([N+](=O)[O-])ccc21,0,0.4703055,4117 -222991,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1=COCCO1,0,0.14051425,18725 -223010,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC1CCCCC1,0,0.10632673,21114 -223036,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(C(F)(F)F)cc1,0,0.23780043,11922 -223051,CC1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)CC1,0,0.06129309,23175 -223054,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc2c(c1)OCO2,0,0.09601352,21771 -223057,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccccc1,0,0.09289075,21930 -223063,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.256886,10884 -223079,COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.28762567,9364 -223083,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.13857794,18870 -223090,COc1cccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)c1,0,0.15282376,17756 -223104,CCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.21254483,13437 -223106,CC(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.16794667,16595 -223115,CCN1CCc2c(sc(NC(=O)c3cc4ccccc4cc3OC)c2C(N)=O)C1,1,0.8199163,359 -223132,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.28574863,9452 -223142,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1cccc(F)c1,0,0.42126086,5118 -223189,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)cc1,0,0.15843183,17291 -223205,Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1C,0,0.29844943,8941 -223209,O=C(COc1ccccc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.2219114,12899 -223241,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.77229583,606 -223244,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.7116267,1046 -223247,CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.23661928,11984 -223278,CCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.08738327,22219 -223281,Cc1csc2nc(O)c(C(=O)NC3CCCCCC3)c(=O)n12,0,0.24600266,11484 -223291,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.35851455,6838 -223296,Cc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1,0,0.32436785,7934 -223311,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,0,0.31102735,8448 -223329,Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.24869277,11334 -223335,O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccccn1,0,0.23980129,11808 -223336,CCCCN(Cc1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.14159006,18644 -223340,CC(C)Cc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15782747,17345 -223347,COc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.13982308,18781 -223358,Cc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.29314896,9136 -223360,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,0,0.37158436,6437 -223363,Cc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.23396361,12125 -223398,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.1731654,16211 -223422,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1,0,0.24256691,11663 -223449,COc1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)nn1,0,0.33567697,7569 -223452,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(-c3ccccc3S(C)(=O)=O)o2)cc1,0,0.3809769,6171 -223456,COc1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1,0,0.32237267,8003 -223469,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.60176116,2110 -223482,COc1ccccc1CNC(=O)CSc1ncc(C(=O)Nc2ccccc2)c(=O)n1C,0,0.21151759,13498 -223499,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NCC1CCCO1,0,0.056113128,23301 -223503,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1C,0,0.08009336,22578 -223504,Cc1nnc2sc(SCC(=O)N3CCC(C)CC3)nn2c1=O,0,0.02942727,23540 -223529,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1,0,0.22211269,12887 -223538,O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCOCC1,0,0.13745818,18972 -223544,CC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.08833565,22175 -223565,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3,0,0.6821131,1269 -223584,CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.23758443,11937 -223597,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)N1CCCCC1,0,0.12526312,19853 -223610,Cc1cc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)ccc1F,0,0.13990712,18773 -223626,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2)c1,0,0.31853962,8157 -223633,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c(OC)c1,0,0.23665127,11980 -223664,O=C(NCc1ccccn1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.12212062,20042 -223668,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)n(N)c2=O)cc1,0,0.10791283,21017 -223671,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCN(C(=O)OC)C2,0,0.40271583,5566 -223692,CC1CCN(C(=O)CSc2ccc(-c3cccnc3)nn2)CC1,0,0.060585134,23193 -223698,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)cc1F,0,0.21398781,13370 -223702,CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1,0,0.57200366,2495 -223711,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)CC1,0,0.5282218,3098 -223719,CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.23800692,11914 -223722,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.4541192,4414 -223730,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)N1CCc2ccccc21,0,0.35738122,6876 -223733,O=C(c1cccc(Br)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.13343999,19266 -223742,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1,0,0.29553357,9049 -223744,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c1,0,0.15311247,17736 -223747,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.1357415,19109 -223759,CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.1650128,16796 -223763,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1,0,0.2517818,11152 -223777,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)nn2)s1,0,0.30724987,8588 -223784,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17218089,16287 -223803,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.11583127,20495 -223815,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.13367082,19249 -223833,COC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1,0,0.21605459,13265 -223861,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.193371,14753 -223862,Cc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.14282131,18533 -223864,COc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.17487055,16071 -223883,CC(NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1,0,0.06846715,22981 -223902,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.18231903,15574 -223908,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1F,0,0.12823017,19643 -223910,Cc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1Cl,0,0.19289806,14796 -223912,CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(OC)cc3OC)c2=O)cc1,0,0.18969138,15014 -223922,CCC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,0,0.12673803,19760 -223924,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)CC1=O,0,0.119266525,20252 -223933,COc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1,0,0.10454404,21236 -223935,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)c1,0,0.29930544,8900 -223939,COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.24271266,11657 -223944,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.15932007,17212 -223945,Cc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.24436459,11568 -223949,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCC2)c1,0,0.20209125,14113 -223961,CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.19464137,14647 -223995,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1,0,0.18892036,15066 -224002,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.24441732,11564 -224007,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.1542565,17638 -224025,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccccc1F,0,0.22576283,12659 -224032,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1,0,0.1990305,14338 -224038,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.16904843,16507 -224042,COc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.5789107,2407 -224060,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1F,0,0.11191216,20752 -224085,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)c1,0,0.19144945,14897 -224136,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1258488,19818 -224150,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16553812,16756 -224162,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(F)cc1,0,0.4316359,4906 -224164,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.17264271,16257 -224194,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.07882223,22633 -224206,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.14503697,18340 -224209,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.17875497,15820 -224213,CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.6043332,2083 -224219,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)CC1,0,0.27981317,9732 -224229,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccn2)c1,0,0.2977449,8961 -224230,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccccc1,0,0.17786905,15878 -224242,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1cccnc1,0,0.28192085,9630 -224248,COc1ccccc1CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.4167826,5225 -224256,Cc1c(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cccc1[N+](=O)[O-],0,0.23682082,11970 -224259,COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1OC,0,0.1378314,18929 -224279,NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.06728403,23021 -224344,CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(OC)cc2s1,0,0.5986397,2142 -224355,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1,0,0.32890898,7776 -224359,Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.41588035,5251 -224365,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)ccc1F,0,0.22266209,12856 -224387,Cc1cc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)no1,0,0.17089534,16388 -224400,O=C(NCCc1nnc2ccc(N3CCCCCC3)nn12)c1ccccc1,0,0.19184668,14878 -224416,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.20231287,14099 -224420,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.200974,14207 -224432,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2,0,0.32454214,7928 -224434,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1,0,0.06391128,23111 -224436,O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)NCC1CCCO1,0,0.12361181,19948 -224440,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2,0,0.03232108,23531 -224442,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2)cc1,0,0.15794474,17328 -224460,CC1Cc2ccccc2N1C(=O)c1cc2cccnc2n(C)c1=O,0,0.31916907,8139 -224462,COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.1375466,18962 -224463,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.12205666,20050 -224468,COc1cccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c1,0,0.1401609,18755 -224473,CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3,0,0.20937258,13652 -224482,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1ccc(F)cc1F,0,0.119026676,20263 -224490,COc1cc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc(OC)c1,0,0.10154143,21437 -224499,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.18385732,15455 -224506,O=C(NC1CCS(=O)(=O)C1)c1cccc(Cl)c1,0,0.12201464,20055 -224556,O=C(NCCS(=O)(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.14379553,18455 -224565,CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCC3)n1,0,0.20230907,14100 -224594,COCCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.088388726,22169 -224602,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)NCCc1ccccc1,0,0.17210168,16295 -224604,CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.12678249,19756 -224613,CN(C(=O)C1CC1)C1CCS(=O)(=O)C1,0,0.10853805,20971 -224622,CC(C)CN(C(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.055646155,23314 -224626,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccccc2)nc1-c1ccccc1,0,0.6610442,1464 -224636,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1,0,0.08813053,22187 -224646,Cc1ccc(C)c(-c2nnc(NC(=O)c3ccco3)o2)c1,0,0.46013948,4302 -224651,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n12,0,0.15240845,17791 -224669,O=C(NCCS(=O)(=O)NCc1cccnc1)c1ccccc1,0,0.15868245,17276 -224685,Cc1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1,0,0.26594684,10429 -224720,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1,0,0.38405094,6081 -224726,CN(C(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1,0,0.16036566,17139 -224739,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3ccc(C)cc3n2)CC1,0,0.08408159,22371 -224745,Cc1ccn2c(=O)nc(SCC(=O)N3CCCc4ccccc43)nc2c1,0,0.2578808,10829 -224751,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1160009,20481 -224761,Cc1nc2ccccn2c(=O)c1NC(=O)c1cccs1,0,0.19376169,14720 -224766,CCOc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1,0,0.19104974,14920 -224768,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1OC,0,0.12214506,20041 -224776,COc1ccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)cc1,0,0.18390283,15451 -224777,COc1ccccc1CNC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.14007658,18759 -224799,COc1ccccc1CNS(=O)(=O)CCNC(=O)c1ccccc1,0,0.1356221,19121 -224826,COC(=O)c1ccccc1N(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.22566436,12662 -224839,CC(C)c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15685433,17426 -224865,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.06827469,22987 -224868,COc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.14491877,18348 -224871,COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.06252846,23144 -224892,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NC1CCCC1,0,0.15503116,17575 -224914,O=C(CS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1,0,0.6395197,1677 -224915,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F,0,0.0791775,22620 -224931,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,0,0.25550008,10950 -224941,CCS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.28172398,9637 -224945,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1,0,0.4097085,5400 -224963,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1Cl,0,0.16428642,16837 -224976,COc1cccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.20000675,14281 -224980,O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)Nc1ccccc1,0,0.26776552,10344 -224989,COc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O,0,0.1672744,16640 -224994,COc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.23754884,11939 -225020,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1,0,0.24068777,11770 -225023,CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CCCCC1,0,0.1332728,19280 -225031,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1,0,0.25466722,10977 -225038,O=C1CCc2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N1CC3,0,0.2957774,9040 -225045,O=C1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)cc3c2N1CC3,0,0.1613117,17070 -225051,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2C)CC3)cc1,0,0.23528953,12053 -225052,O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.3501139,7112 -225064,Cc1cc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)no1,0,0.19621694,14528 -225068,CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1,0,0.70249116,1124 -225076,CC1Cc2nc(SCC(=O)N3CCOCC3)n(C)c(=O)c2S1,0,0.08221168,22474 -225107,O=C([O-])c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.7292806,909 -225121,CC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O,0,0.4135737,5304 -225129,Cc1ccc(O)c(CNCCNCc2cc(C)ccc2O)c1,0,0.59114176,2251 -225147,O=C(O)C(C(O)c1ccccc1)[n+]1ccccc1,0,0.2327264,12196 -225157,O=C(O)COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O,0,0.50199324,3533 -225158,O=[N+]([O-])c1ccc(OCn2cncn2)cc1,0,0.20147945,14156 -225167,OC1(c2nc3ccccc3[nH]2)CCCCC1,0,0.3203364,8092 -225183,C=CCC(C(=O)NCc1ccccc1)N1CCOCC1,0,0.13163991,19404 -225186,Cc1cc[n+](Cc2ccccc2)cc1,0,0.25754777,10850 -225187,O=[N+]([O-])c1ccc(C[n+]2cccc(O)c2)cc1,0,0.21429755,13357 -225193,Brc1ccc(C[n+]2ccccc2)cc1,0,0.2804103,9708 -225217,O=Nc1c(O)c2ccccc2c2ccccc12,1,0.6621142,1456 -225227,CCn1c(C)cs/c1=N\S(=O)(=O)c1ccccc1,0,0.2696928,10253 -225235,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCC(=O)Nc1ccccc1,0,0.16969761,16468 -225249,O=C(NC(=S)Nn1cnnc1)c1ccccc1,0,0.13757159,18959 -225250,CC(NC(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2,0,0.29886004,8917 -225278,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.41181156,5342 -225279,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.27845716,9806 -225280,CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1,0,0.33039957,7738 -225281,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.28977045,9270 -225282,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.3883511,5965 -225304,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c1,0,0.2577244,10839 -225309,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.3470515,7207 -225312,COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.32754222,7824 -225314,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CC3,0,0.18982606,15007 -225325,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4C(F)(F)F)cc1c32,0,0.50258017,3524 -225336,Cc1cccc(C)c1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.24188894,11700 -225337,O=C(COc1ccccc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.13704388,18999 -225357,CCCCOc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,1,0.69597226,1179 -225363,COC(=O)c1ccccc1S(=O)(=O)N(CCCN1CCOCC1)Cc1cccs1,0,0.18554196,15325 -225368,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccc(F)cc1,0,0.31026265,8473 -225372,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CCCCC1,0,0.15950453,17201 -225376,Cc1c(S(=O)(=O)N2CCCC(C)C2)c(=O)n(C)c(=O)n1C,0,0.17790717,15874 -225377,COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.1185633,20312 -225387,CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)SCC2,0,0.15629323,17477 -225391,CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC,0,0.5423546,2883 -225403,O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1ccccc1,0,0.21735264,13171 -225407,Cc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc(=O)n2c1,0,0.153101,17739 -225411,Cc1ccn2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2c1,0,0.21514845,13319 -225413,Cc1cccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc12,0,0.107119024,21064 -225414,CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.24880223,11331 -225415,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12,0,0.24161069,11721 -225419,CCN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.17079516,16395 -225465,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)n1,0,0.1847798,15379 -225469,COc1ccc(C(=O)c2oc3ccc(Br)cc3c2NC(C)=O)cc1,0,0.599951,2129 -225484,CNC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.42478558,5035 -225504,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.20383157,13997 -225511,COc1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.10360683,21306 -225520,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2n1,0,0.25963375,10730 -225533,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.15546572,17540 -225551,COc1ccc(OC)c(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.22121987,12941 -225554,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c(OC)c1,0,0.18320182,15506 -225560,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.16727325,16641 -225568,CC(C)Cc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18455794,15401 -225572,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCC3OCCO3)s2)CC1=O,0,0.14350359,18478 -225574,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1,0,0.112479866,20723 -225577,CCOc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.19688591,14479 -225578,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1cccc(F)c1,0,0.15656741,17454 -225583,COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12,0,0.6588601,1487 -225607,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c([nH]c3ccccc32)c1=O,0,0.49461174,3675 -225610,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccc(Cl)cc1,0,0.17602164,16000 -225650,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccccc3)nn2)s1,0,0.2096721,13627 -225658,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)c1ccccc1,0,0.11110704,20813 -225663,Cc1csc2nc(O)c(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n12,0,0.30452225,8691 -225677,COc1ccccc1C(=O)NCC(c1cccs1)N1CCc2ccccc21,1,0.3604998,6771 -225683,CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCO3,0,0.56061924,2623 -225689,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(Cl)cc1,0,0.5740371,2470 -225692,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NC1CCCC1,0,0.14357668,18472 -225698,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1,0,0.094222195,21850 -225699,CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1,1,0.62292403,1860 -225709,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.6990281,1158 -225710,COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC,0,0.7223025,966 -225733,O=C(NC1CC(=O)N(c2ccccc2)C1)C1CC1,0,0.10102339,21470 -225756,COc1ccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.11016863,20877 -225784,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1,0,0.18988162,15003 -225804,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccc([N+](=O)[O-])cc3)co2)CC1,0,0.2365382,11988 -225818,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12,0,0.08021782,22572 -225830,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1,0,0.20799264,13729 -225832,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2,0,0.23244558,12218 -225844,Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1C,0,0.22094022,12961 -225869,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.18881215,15073 -225871,O=C(NCCS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1,0,0.1182801,20333 -225901,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1,0,0.4486475,4541 -225907,CN1C(=O)CC(c2ccccc2)CC1=O,0,0.17349419,16189 -225908,Cc1nc2cc(Cl)c(Cl)cc2n1-c1ccccn1,0,0.40946367,5408 -225924,Cc1ncn(-c2ccccc2)c1-c1ccccc1,0,0.49098787,3744 -225959,COc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12,0,0.08269213,22447 -225960,COc1cccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.08065829,22546 -225971,Cc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1,0,0.21767446,13150 -225974,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1,0,0.16509873,16783 -225988,Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.596889,2165 -225996,CCOC(=O)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.21781184,13140 -226006,OC(c1ccccc1)c1ccncc1,0,0.23059766,12360 -226014,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.35490492,6966 -226039,CN(C)c1cc[n+](CC(O)C[n+]2ccc(N(C)C)cc2)cc1,0,0.26782775,10340 -226040,O=C1C=C(NC2CCCCC2)CCC1,0,0.23085922,12334 -226049,COc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1,0,0.1683629,16571 -226073,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1,0,0.225435,12670 -226083,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.28980932,9266 -226091,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.3010403,8819 -226096,CC1CCCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C1,0,0.030556679,23535 -226100,COc1ccc(-n2nc3c(c2NC(=O)C2CCCC2)CS(=O)(=O)C3)cc1,0,0.25664487,10896 -226108,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.15748872,17376 -226125,COc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,0,0.55677795,2684 -226127,CCOCCn1ccc2c(OCC(=O)Nc3ccccc3F)cccc2c1=O,0,0.2537756,11036 -226134,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)NCCc1ccccc1,0,0.28347918,9549 -226135,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23208392,12253 -226144,Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2cccs2)c1,0,0.37205532,6419 -226176,CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.29317617,9135 -226211,CCc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.1620058,17015 -226218,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(F)cc1,0,0.28193432,9628 -226283,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccco1,0,0.1700926,16443 -226306,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1,0,0.14876355,18055 -226311,O=C(Nc1ccccc1F)c1ccc(C(=O)c2ccccc2)cc1,0,0.3643345,6653 -226313,O=C1CCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3,0,0.31642875,8250 -226330,CCc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.12852241,19624 -226332,O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NC1CCCC1,0,0.17353708,16185 -226334,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.10915492,20929 -226341,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NCC1CCCO1,0,0.09884031,21604 -226359,COc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.13608544,19079 -226366,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2)cs1,0,0.42934966,4952 -226377,Cc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C,0,0.09798016,21666 -226428,Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.30512515,8660 -226433,CCOc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1,0,0.12800306,19666 -226446,Cc1ccc(Cn2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.106718294,21086 -226447,Cc1nnc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)s1,0,0.23272508,12197 -226449,Cn1cc(S(=O)(=O)Nc2cccc3ccccc23)c(=O)n(C)c1=O,0,0.14075229,18710 -226450,CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.10254918,21370 -226454,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(F)cc2s1,0,0.5633479,2588 -226459,Cc1cc(NC(=O)CSc2c[nH]c3ccccc23)no1,0,0.2583361,10807 -226463,CCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.16945451,16484 -226468,COc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12,0,0.44974703,4514 -226472,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3o1)CS(=O)(=O)C2,0,0.47836637,3962 -226486,O=C(NCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.14112757,18679 -226490,O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCC1CCCO1,0,0.1080839,21007 -226508,CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.11766401,20379 -226513,CCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)cc1,0,0.25545,10954 -226514,COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.5639333,2582 -226520,CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.16586892,16736 -226521,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.15848558,17289 -226524,CC(C)Cc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16581838,16740 -226546,CN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.103057526,21337 -226562,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.77006257,626 -226564,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.18388148,15453 -226570,Cc1ccc2nc(SCC(=O)NC3CCCC3)nc(=O)n2c1,0,0.10237182,21384 -226571,Cc1ccn2c(=O)nc(SCC(=O)NCCc3ccccc3)nc2c1,0,0.12673903,19759 -226581,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.23155132,12288 -226609,COc1ccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.19126391,14902 -226633,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)cc1,0,0.27688473,9877 -226638,CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)s1,0,0.4564832,4368 -226642,CCc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.08022127,22571 -226670,COc1ccccc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2,0,0.16779771,16604 -226672,Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCN(C)C)c4c3CCCC4)sc2c1,0,0.36971888,6486 -226673,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(OC)c1,0,0.13245006,19342 -226683,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccc(F)cc1,0,0.117014855,20417 -226726,CCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,0,0.047200184,23428 -226739,COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CS(=O)(=O)C3)cc1,0,0.19414842,14696 -226742,COc1cccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.117503434,20387 -226744,CCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.1786139,15831 -226749,O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1,0,0.2973693,8976 -226750,CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.2722237,10106 -226781,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1ccc(Br)o1,0,0.2764179,9895 -226786,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,0,0.21326588,13408 -226791,O=C(CSc1nccn1Cc1ccc(F)cc1)NC1CCCC1,0,0.10857171,20965 -226802,CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1,0,0.28423828,9515 -226813,CCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC,0,0.19820105,14396 -226814,CCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1,0,0.35617447,6918 -226833,Cc1cc(O)c2c(c1)C(=O)C13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)C312,0,0.3875948,5998 -226856,O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19611348,14537 -226864,COCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.058231708,23252 -226868,COc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(OC)c1,0,0.18040295,15719 -226885,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.31629983,8257 -226892,COCCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09162007,21996 -226902,O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1ccc(Cl)nc1,0,0.14413042,18423 -226905,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15237153,17793 -226912,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1cccs1,0,0.12018215,20198 -226921,CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.066410504,23041 -226933,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)C2=O)cc1,0,0.14175971,18628 -226941,O=C(COC(=O)Cc1ccccc1F)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.0579151,23260 -226944,CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.18384852,15456 -226956,CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.18735489,15180 -226959,N#CCCN(C(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.08386908,22383 -226981,CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1,0,0.15492234,17585 -226985,O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.106709816,21088 -226987,CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3OCC)C2)cc1OCC,0,0.18652713,15239 -226989,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,1,0.28717294,9395 -226992,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.07151636,22877 -226993,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1,0,0.0934971,21891 -226994,CCOc1ccc(CCNC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OCC,0,0.14036685,18740 -227009,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.18334663,15499 -227015,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.08555534,22298 -227037,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.14720172,18167 -227038,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15331481,17718 -227042,O=C(Nc1ncccc1O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.25243396,11109 -227050,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.3546314,6973 -227052,Nc1nnc(SCC(=O)Nc2cccnc2Cl)s1,0,0.1542899,17636 -227061,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1c(=O)oc2ccccc21,0,0.18555996,15322 -227063,CCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10812445,21005 -227068,Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.2892576,9297 -227082,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.14090383,18696 -227089,CCOC(=O)C1=C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)NC(=O)NC1C,0,0.37696445,6282 -227095,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.064237975,23100 -227101,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.070752144,22902 -227128,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22027299,13007 -227133,CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.17232023,16276 -227141,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCCCN2CCCC2=O)c1,0,0.08560316,22295 -227145,CC1CCCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1,0,0.061114546,23182 -227154,CSCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCCC(C(N)=O)C1,0,0.09868902,21616 -227161,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.37050933,6462 -227167,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.23622876,12010 -227187,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1[N+](=O)[O-],0,0.15885234,17260 -227199,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.04998648,23396 -227208,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.06876559,22971 -227224,CCN(CC(=O)NC(=O)NC1CCCC1)Cc1ccccc1,0,0.1262889,19792 -227235,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.24330722,11626 -227252,Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)s1,0,0.42008296,5146 -227256,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1,0,0.15629245,17479 -227259,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.2067862,13813 -227266,COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O,0,0.15299563,17749 -227272,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.1430789,18513 -227278,CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.0807501,22540 -227282,CC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1-c1ccccc1,0,0.32374713,7952 -227289,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCCC1,0,0.23148903,12292 -227292,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1,0,0.14178587,18627 -227293,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2cccs2)cc1,0,0.13637802,19055 -227301,Cc1nn(CC(C)C)c(Cl)c1C(=O)NC1CCC(C)CC1,0,0.19597605,14548 -227305,COc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F,0,0.26267645,10584 -227309,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccccc2)o1,0,0.13072684,19484 -227319,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1,0,0.16037107,17137 -227324,COCCn1c(SCC(=O)N2CCCC2=O)nc2sc(C)c(C)c2c1=O,0,0.16250136,16966 -227331,CCCNC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.124358095,19909 -227347,COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.13711485,18995 -227348,CCc1ccc(-c2nc(SCC(=O)NC3CC3)n[nH]2)cc1,0,0.13658088,19041 -227356,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.4496995,4515 -227361,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)s1,0,0.18487386,15366 -227362,Cc1ccccc1OCCC(=O)OCC(=O)NCCc1ccccc1,0,0.06951241,22944 -227373,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.20696154,13797 -227374,CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)C1CCS(=O)(=O)C1,0,0.09521986,21802 -227388,COc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1Cl,0,0.18625255,15268 -227394,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1OC,0,0.16550443,16761 -227405,CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.16634533,16713 -227416,CN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07611638,22709 -227431,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1,0,0.05917465,23234 -227441,CCN(Cc1ccccc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.19073185,14947 -227448,COc1ccccc1C(CNC(=O)COc1ccccc1C)N1CCCC1,0,0.19100285,14924 -227450,O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCCC1,0,0.13770908,18943 -227456,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)c1C,0,0.21607141,13264 -227463,Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.21608704,13263 -227472,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.028102685,23542 -227477,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl,0,0.2526014,11099 -227481,CCCN(CC(=O)Nc1ccccc1C)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,0,0.1456106,18296 -227484,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)no1,0,0.13262711,19327 -227490,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccccc3[nH]2)no1,0,0.31943724,8125 -227495,CCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)sc1C,0,0.17434987,16120 -227500,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Cl,0,0.59234214,2234 -227511,COc1ccccc1C(=O)NCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.053052615,23360 -227513,O=C(CCNC(=O)c1ccccc1Cl)NCC1CCCO1,0,0.079574175,22598 -227518,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.20494346,13922 -227537,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2cccs2)c1,0,0.10851157,20973 -227542,CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.10250207,21375 -227549,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc(Cl)cc1Cl,0,0.23152985,12289 -227558,COc1ccccc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.15397619,17664 -227566,O=C(COC(=O)C1CCC1)c1c[nH]c2ccccc12,0,0.116212994,20463 -227574,Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)c(=O)n(-c2ccccc2)n1C,0,0.101208605,21458 -227580,CCC(CC)c1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1,0,0.13779595,18934 -227582,CCOC(=O)Cc1csc(SCC(=O)Nc2nccs2)n1,0,0.07901295,22628 -227589,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.49710447,3626 -227597,Cc1sc2nc(CSC(C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c2c1C,0,0.27882448,9782 -227605,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(Br)s1,0,0.2752859,9946 -227611,COc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.13872986,18860 -227612,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18262896,15553 -227614,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.26095667,10667 -227648,CCOc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.19778572,14429 -227654,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2F)NC(=O)NC1C,0,0.3133072,8367 -227660,CC1CCCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1,0,0.08463411,22342 -227689,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.0662525,23045 -227693,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.13882454,18855 -227703,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2ccccc2n1,0,0.15550885,17537 -227704,COc1ccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc1,0,0.33156633,7698 -227705,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)c1,0,0.547806,2798 -227713,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.25173768,11155 -227735,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1ccccc1,0,0.17369518,16175 -227740,COCCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.116688326,20436 -227752,Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.06216517,23157 -227782,CCc1noc(C)c1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.25457144,10988 -227788,CCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.14573874,18281 -227791,O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.08206771,22483 -227801,CCc1ccc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.109316126,20919 -227806,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)s1,0,0.36563855,6597 -227808,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccc(Br)cc1,0,0.10832584,20993 -227842,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCC1,0,0.069597796,22939 -227859,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)OCCO2,0,0.18382515,15460 -227862,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.16182153,17033 -227901,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(C)cc1,0,0.14300206,18520 -227903,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.11899711,20265 -227913,CC(C)OCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(Cl)ccc2c1=O,0,0.09867488,21618 -227925,CC(OC(=O)C1CSC2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1,0,0.055920195,23306 -227938,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnnn3-c3ccc(O)cc3)oc(C)c12,0,0.2684551,10311 -227944,Cc1ccnc(NC(=O)CCC(=O)c2cccs2)c1,0,0.17113534,16372 -227946,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC,0,0.13354504,19255 -227951,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1=O,0,0.13651368,19042 -227969,O=C(Nc1ccccc1N1CCOCC1)C1=COCCO1,0,0.15776306,17349 -227971,CSc1nnc(SCC(=O)NC(=O)c2ccccc2)s1,0,0.16177915,17042 -227973,CC(C)CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O,0,0.10953495,20902 -228000,O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.0378244,23507 -228006,O=C(COC(=O)Cc1ccccc1)NCCNC(=O)COC(=O)Cc1ccccc1,0,0.06753262,23011 -228014,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.25749537,10851 -228043,CC(C)CN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0853642,22307 -228044,CC(Sc1nnc(NC2CCCCC2)s1)C(=O)N1CCOCC1,0,0.08378829,22386 -228051,CC1CC(C)CN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)C1,0,0.06464098,23088 -228057,CCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Br)cc1,0,0.0964513,21750 -228073,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.25436026,11002 -228088,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(OC(F)F)c2)CC1,0,0.3672619,6555 -228089,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC1,0,0.13995637,18768 -228106,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)c2)cc1,0,0.3176666,8184 -228108,Cc1ccc(OCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.06780496,23000 -228127,CCOC(=O)C1=C(COC(=O)COc2cc(C)ccc2C)NC(=O)NC1C,0,0.2585658,10801 -228132,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.14487395,18354 -228137,O=C(COC(=O)c1cc(Cl)ccc1O)NCC1CCCO1,0,0.124724105,19883 -228142,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.25065607,11212 -228157,CCOc1ccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.1428417,18532 -228170,Cc1nc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cs1,0,0.13164689,19401 -228212,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.08955397,22101 -228213,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13542625,19139 -228217,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F,0,0.10948668,20907 -228226,O=C(NC1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15008931,17969 -228233,O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.18487747,15365 -228237,CC1CCCC(NC(=O)c2ccc3c(c2)OCO3)C1C,0,0.18387459,15454 -228246,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C1CCS(=O)(=O)C1,0,0.0615862,23170 -228248,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccccc3)c2O1,0,0.072689645,22831 -228250,CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.114723854,20570 -228258,O=C(Nc1ccccc1N1CCCC1)c1ccc(N2CCCC2=O)cc1,0,0.3973165,5732 -228271,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.10499643,21199 -228283,CCCN(C(=O)c1c(CC)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1070659,21067 -228300,N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCCCC1,0,0.1731092,16214 -228306,Cc1ccnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.13838147,18890 -228325,O=C(COC(=O)c1cnccn1)c1ccc(-c2ccccc2)cc1,0,0.27559552,9937 -228328,COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.106687136,21089 -228336,CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.11294764,20688 -228340,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(F)cc1,0,0.1131364,20676 -228351,COc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1OC,0,0.10377596,21293 -228398,COc1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.19489297,14626 -228409,CC(=O)NCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.12670892,19763 -228414,Cc1ccc(NC(=O)CN2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.15006901,17970 -228417,CSc1cccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1,0,0.18788764,15124 -228420,O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.23983234,11805 -228422,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N(C)C)cc1,0,0.33551502,7576 -228424,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2C1=O,0,0.43978083,4725 -228431,CC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1,0,0.31080368,8458 -228433,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccco1,0,0.22719622,12562 -228434,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccn3C)CC2)c1,0,0.14442767,18396 -228445,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)c1,0,0.28753293,9373 -228477,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.30333632,8739 -228487,COc1ccc(CCN2CC(C(=O)Nc3cc(F)ccc3F)CC2=O)cc1OC,0,0.16046298,17131 -228491,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.10834672,20992 -228534,CCOc1ccc(CCNC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCC,0,0.11778942,20365 -228538,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.3181035,8170 -228540,Cc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1,0,0.2160545,13266 -228543,COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.123037554,19981 -228563,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.1123512,20729 -228565,CCCCn1c(N)c(N(CCOC)C(=O)c2nn(CC)c(=O)c3ccccc23)c(=O)[nH]c1=O,0,0.046593823,23432 -228579,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCCCC3)CC2)cc1C,0,0.06952851,22942 -228586,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.25487545,10971 -228600,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3ccc(C)cc3)c2)cc1,0,0.39082018,5902 -228625,Nc1c(N(CCC2=CCCCC2)C(=O)c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.274557,9985 -228637,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)nc2)cc1OCC,0,0.19440049,14668 -228659,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.35426822,6990 -228661,CCC(C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.098289356,21637 -228665,O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1F,0,0.3166669,8237 -228673,CC(=O)NC(CC(=O)NNC(=O)c1cccs1)c1ccccc1,0,0.10302262,21340 -228675,Cc1nn(CC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.09388717,21869 -228696,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.110839985,20830 -228697,CCOc1ccc(C(=O)C(C)OC(=O)Cn2c(C)csc2=O)cc1,0,0.19119178,14909 -228698,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.16266853,16955 -228709,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.3927826,5852 -228713,COc1ccc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1,0,0.44908473,4529 -228725,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)CC(C)C2)cc1,0,0.14354827,18475 -228734,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.32732484,7832 -228739,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.04024843,23491 -228744,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.15460011,17608 -228748,CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(OC)c2OC)NC(=O)NC1C,0,0.28409246,9519 -228753,CN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccccc1,0,0.15993653,17172 -228782,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.17994557,15744 -228784,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1,0,0.091813944,21991 -228788,CCCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.43445423,4840 -228794,Cc1nnc(SCC(=O)Nc2cccnc2Cl)s1,0,0.09944316,21565 -228799,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CC1,0,0.16565806,16747 -228803,CC12CCC(=O)N1C(C(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2,0,0.08112465,22519 -228808,COC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C,0,0.34643963,7217 -228820,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18859857,15090 -228830,C=CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1,0,0.39824128,5707 -228831,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.04813855,23422 -228841,N#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.13648446,19045 -228844,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)[nH]c1=O,0,0.054207187,23338 -228852,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.05388419,23345 -228861,CCOc1ccc(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1,1,0.54385096,2859 -228869,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.19793418,14419 -228887,COc1ccccc1C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.16996479,16451 -228895,O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14435107,18404 -228918,CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1C,0,0.16916244,16499 -228943,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O,0,0.11371082,20639 -228950,CCOC(=O)C1=C(COC(=O)COc2ccc(OCC)cc2)NC(=O)NC1C,0,0.25195852,11144 -228964,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.41684973,5221 -228973,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1,0,0.5104077,3378 -228977,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.16055857,17123 -228985,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCC(c3ccco3)N(C)C)c2c1,0,0.84338963,258 -229004,CC(=O)c1sc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)nc1-c1ccccc1,0,0.578324,2415 -229020,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(Br)cc2F)c1,0,0.24980941,11268 -229021,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O,0,0.21626864,13253 -229025,COc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1,0,0.29185608,9183 -229039,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C,0,0.16947493,16482 -229040,CCn1c(CCC(=O)N(C)CC(=O)Nc2cccc(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.1591768,17227 -229041,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.14912921,18030 -229053,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.17387617,16161 -229063,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1,0,0.13036564,19502 -229073,CC(Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cn1,0,0.26153857,10636 -229081,COc1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C#N)cc3)CC2)cc1,0,0.036502443,23514 -229084,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Br)cc1,0,0.3408611,7383 -229095,Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12814753,19649 -229110,CCCn1c(N)c(N(CCOC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.110292956,20864 -229111,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.15267372,17771 -229129,CCCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.029271279,23541 -229138,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.13766462,18948 -229142,COCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08669522,22257 -229145,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.14565511,18291 -229146,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccn3)cc2)cc1,0,0.23373401,12137 -229153,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.24447876,11561 -229164,CCc1cccc(C)c1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08944786,22109 -229167,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.052069493,23372 -229183,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.1594016,17206 -229187,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.08038362,22558 -229213,CCOc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.4300856,4937 -229216,C=CCn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccoc1C,0,0.07255574,22837 -229223,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2C)cc1,0,0.3235933,7956 -229229,Cc1cccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1C,0,0.2383837,11882 -229255,CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.12052071,20167 -229276,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.15593946,17509 -229283,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CSC3(C)CCC(=O)N23)c(=O)[nH]c1=O,0,0.099835835,21542 -229293,CCOc1ccccc1N1CC(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O,0,0.052231487,23370 -229299,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)c1,0,0.20363083,14014 -229315,O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.07412951,22776 -229356,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.1243188,19912 -229359,Cc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.16462086,16817 -229368,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccc(Br)cc1)CS2,0,0.109478824,20908 -229369,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC1CCCC1,0,0.08034567,22562 -229390,COc1ccc(C(CNC(=O)c2oc3c(Cl)cccc3c2C)N2CCCC2)cc1,0,0.58059096,2377 -229398,CC1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.06724982,23023 -229402,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,0,0.08574488,22292 -229409,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.08915653,22123 -229421,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCCCC2)cc1,0,0.15688735,17423 -229423,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CSCc3c(C)noc3C)cc2)cc1C,0,0.47015622,4119 -229435,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C,0,0.13015045,19515 -229456,CC1CCC(NC(=O)c2cc3c(s2)CCCC3)CC1,0,0.2889093,9311 -229474,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCC2=O)cc1,0,0.3581177,6850 -229486,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1,0,0.37081873,6451 -229499,O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(Br)cc1,0,0.16982065,16461 -229503,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C(=O)N(C)C)c1C,0,0.24751529,11388 -229513,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C,0,0.061996467,23158 -229537,Cc1ccc(Cn2nc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2Cl)cc1,0,0.4223267,5088 -229543,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.1895401,15028 -229544,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.11149978,20782 -229554,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.17106836,16377 -229566,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.18480317,15373 -229571,COc1ccccc1CNC(=O)COC(=O)c1ccccn1,0,0.10466958,21227 -229598,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCCCC3)c2)cc1,0,0.22271645,12853 -229599,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(Cl)cn1,0,0.33233336,7682 -229603,Cc1ccc(-c2cc(C(=O)N3CC(C)OC(C)C3)c3ccccc3n2)o1,0,0.5443301,2853 -229608,Cc1cc(C)cc(OCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.1363726,19056 -229615,CCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1,0,0.21105406,13537 -229624,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)c1ccccc1,0,0.10228089,21393 -229629,CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)[nH]c1=O,0,0.081146285,22514 -229637,O=C(COC(=O)CCC(=O)c1ccccc1)NCCc1ccccc1,0,0.05675593,23286 -229645,COCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07866223,22637 -229655,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1C,0,0.13021779,19510 -229662,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.09995664,21532 -229671,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2)CC1,0,0.16374847,16880 -229687,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.11339992,20661 -229694,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.13284144,19311 -229705,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.27144757,10149 -229714,Cc1csc(NC(=O)c2oc3ccccc3c2C)n1,0,0.54350454,2864 -229723,Cc1ccccc1OCCC(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccco1,0,0.4357186,4818 -229727,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccc(Br)o3)cc2N1,0,0.18053429,15708 -229729,CC(C)CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12201847,20054 -229730,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCS(=O)(=O)C1,0,0.20182104,14135 -229731,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)C1=O,0,0.18634483,15259 -229746,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.22378974,12786 -229771,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=COCCO1,0,0.13622524,19067 -229772,COc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.393108,5840 -229776,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCn1c(C)csc1=O,0,0.100753486,21485 -229783,COCCNc1nnc(SCC(=O)NC(=O)c2ccccc2)s1,0,0.18623841,15269 -229796,O=C(c1cc(Cl)ccc1O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15646696,17463 -229800,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(O)c(Cl)c2)c1,0,0.48538184,3855 -229820,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O,0,0.09306495,21919 -229827,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2Cl)cc1,0,0.27006477,10228 -229838,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.2538637,11031 -229841,COc1ccc(C(CNC(=O)CSc2ccc(Br)cc2C)N2CCOCC2)cc1,0,0.3189057,8146 -229842,Cc1ccc2c(CC(=O)NCC(=O)Nc3c(C)cccc3C)coc2c1,0,0.28399774,9525 -229857,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1,0,0.2334289,12159 -229871,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1cccc(Cl)c1,0,0.226379,12619 -229874,Cc1ccc(CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.35208008,7063 -229877,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCOCC2)cc1,0,0.21342161,13400 -229888,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCCOc1ccc(Cl)cc1Cl,0,0.3172404,8208 -229902,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3OC)c2)cc1,0,0.1674765,16628 -229909,COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1OC,0,0.11774354,20370 -229923,N#CCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1ccc(F)cc1,0,0.114725485,20569 -229929,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)o1,0,0.33380798,7634 -229933,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1ccccc1Cl,0,0.26436695,10502 -229935,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.05545078,23322 -229949,COc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.30336884,8736 -229968,CCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.082901835,22432 -229976,Cc1cnc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cn1,0,0.08437356,22356 -229978,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.068990625,22961 -229985,CC(C)CN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09111706,22014 -229989,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.30547228,8651 -230000,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1C,0,0.3525798,7048 -230004,O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,1,0.17879298,15817 -230013,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1,0,0.26593295,10430 -230015,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OC)cc2OC)NC(=O)NC1C,0,0.2743139,9998 -230017,CC(NC(=O)CCC(=O)c1ccccc1)c1ccc(F)cc1,0,0.28720063,9394 -230026,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.21211872,13464 -230027,CC(=O)NC(CC(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccccc1,0,0.2029655,14061 -230031,CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1,0,0.09070308,22045 -230076,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1cccs1,0,0.13246763,19340 -230084,Cc1c(NC(=O)COC(=O)C2=COCCO2)cccc1[N+](=O)[O-],0,0.13032316,19505 -230090,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.245863,11496 -230118,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(F)cc2Cl)CC1,0,0.2802178,9713 -230125,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccccc1Cl,0,0.14802167,18112 -230145,COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24913953,11310 -230155,O=C(COC(=O)CNC(=O)c1ccccc1F)NCCNC(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.023355093,23545 -230157,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.2198751,13027 -230165,CN(C)S(=O)(=O)c1cccc(NC(=O)CO/N=C(\N)c2ccccc2)c1,0,0.09847284,21627 -230167,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccccc1Cl,0,0.11035578,20861 -230178,O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.035741653,23519 -230184,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)c3ccccc3)CC2)cc1C,0,0.09351797,21890 -230187,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.06786266,22998 -230204,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.5187708,3246 -230225,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCC2)cc1,0,0.09491381,21813 -230250,CCCCN(C(=O)C1CCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10177027,21427 -230286,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.15056661,17936 -230336,O=C(NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1,0,0.0798735,22587 -230338,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.16420037,16846 -230345,COc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1F,0,0.3003428,8855 -230348,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.20985694,13613 -230351,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCN1C(=O)c2ccccc2C1=O,0,0.25428942,11008 -230352,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2=COCCO2)c(C)c1,0,0.09506142,21806 -230368,COc1ccc(Br)c(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.20493324,13924 -230371,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.20345083,14026 -230376,C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC)cc2OC)cs1,0,0.27937353,9758 -230384,O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1=COCCO1,1,0.5649458,2569 -230385,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.08309547,22419 -230386,COCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07203034,22854 -230389,COCCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.085021876,22320 -230393,Cc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.13767968,18947 -230394,CC(OC(=O)c1ccc(Cl)nc1)C(=O)N1CCc2ccccc21,0,0.23436438,12100 -230402,Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1,0,0.18306276,15516 -230409,CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.08887337,22139 -230423,CCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(CC)no1,0,0.2646135,10487 -230442,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc([N+](=O)[O-])c1,0,0.13591847,19095 -230453,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.36353305,6680 -230467,COc1ccc(OC)c(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)c1,0,0.24275993,11653 -230490,CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.22497655,12705 -230501,CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.10532149,21183 -230519,CS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.14004089,18763 -230560,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.59541845,2192 -230563,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O,0,0.12711014,19741 -230588,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CC(C)OC(C)C3)c2c1,0,0.6755965,1335 -230593,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.19044301,14966 -230601,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCC(C)CC3)CC2)cc1C,0,0.032300916,23532 -230617,Cc1cccnc1NC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.1526651,17773 -230638,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccccc3)CC2)c(C)c1,0,0.0718137,22861 -230645,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)NC1C,0,0.16144684,17063 -230647,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,0,0.06738045,23016 -230652,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.095890075,21775 -230654,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)c1,0,0.05744524,23273 -230663,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O,0,0.13369666,19246 -230669,N#CC1(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)CCCCC1,0,0.18164662,15632 -230670,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1,0,0.16750418,16624 -230689,CC(OC(=O)CCc1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.2691158,10281 -230692,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.14828072,18096 -230693,CN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10115151,21461 -230756,CC(=O)Nc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.15167117,17848 -230768,Cc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1O,0,0.29514852,9065 -230775,COc1ccccc1CCC(=O)OC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.06518866,23070 -230783,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.29506546,9069 -230785,CCCCCc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.154531,17614 -230862,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)c(=O)[nH]c1=O,0,0.1377433,18938 -230886,COc1ccccc1-n1nnnc1SC(C)C(=O)NC1CCCC1,0,0.10079417,21483 -230890,N#CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16285941,16938 -230899,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.12813503,19652 -230900,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1F,0,0.15432665,17630 -230920,Cc1nc(Cc2nnc(SC(C)C(=O)Nc3cccc(C#N)c3)o2)cs1,0,0.16116257,17078 -230933,COc1ccc(NC(=O)CN(C)C(=O)CC2CCCC2)cc1,0,0.11045733,20853 -230937,Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccco1,0,0.0929314,21927 -230949,Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.25568494,10941 -230978,CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07486231,22749 -230979,COc1ccc(CCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.044304922,23459 -231000,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.08090706,22528 -231014,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.06237546,23150 -231036,COc1cc(C(=O)NCc2cccc(Cl)c2)ccc1OCC(=O)N1CCOCC1,0,0.081673965,22495 -231038,O=C(NCCc1ccccc1)C1=COCCO1,0,0.12512895,19859 -231045,Cc1ccccc1NC(=O)C(C)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1,0,0.26446807,10494 -231065,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.097177684,21703 -231068,CCc1noc(C)c1C(=O)Nc1nc(-c2cccs2)cs1,0,0.4090573,5417 -231074,CCCCn1c(N)c(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.17911169,15802 -231083,Cc1cc(NC(=O)CSCC(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)no1,0,0.19565362,14574 -231096,CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,1,0.18247144,15557 -231105,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(COc2ccccc2)cc1,0,0.31673542,8232 -231106,CC(OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.09290091,21929 -231109,Cc1ccc(CN2CC(C(=O)NCC(=O)Nc3c(C)cccc3C)CC2=O)cc1,0,0.07137337,22884 -231121,CCC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.07191217,22857 -231124,COc1ccccc1C(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.16106659,17085 -231145,O=C(NC1CCCCC1)c1ccc(COc2ccccc2)o1,0,0.28127095,9661 -231163,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O,0,0.080280945,22565 -231168,COc1ccccc1CNC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1,0,0.22222057,12882 -231171,COc1ccc(CCN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OC,0,0.092322595,21957 -231185,O=C(NNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]c1,0,0.575249,2448 -231186,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)cc1,0,0.16228963,16989 -231187,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)CC1,0,0.10800267,21012 -231192,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1,0,0.23879518,11864 -231200,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc(Br)c(Br)s1,0,0.5261493,3122 -231217,O=C(COc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.20033947,14248 -231245,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.055522326,23320 -231248,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)N(C)Cc1ccccc1,0,0.18700166,15204 -231282,Cc1ccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.40895206,5420 -231288,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.05963471,23220 -231308,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCC1,0,0.17465335,16091 -231310,Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.04867463,23413 -231313,CC(=O)NC(CC(=O)OCC(=O)NCCc1ccccc1)c1ccccc1,0,0.07106878,22894 -231328,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C(F)(F)F)C1,0,0.09366335,21884 -231351,O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.31353036,8356 -231354,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.16996081,16452 -231360,CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.062344894,23151 -231367,COc1ccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c(OC)c1OC,0,0.2336556,12142 -231369,CSCCC(NC(=O)c1ccco1)C(=O)N1CCCCCCC1,0,0.068795525,22969 -231371,O=C1CC(C(=O)N2CCN(c3ccccc3O)CC2)CN1Cc1ccccc1,0,0.16050139,17129 -231395,CCN(C(=O)C1=COCCO1)c1nc2c(C)cccc2s1,0,0.37804508,6246 -231402,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.029988803,23537 -231408,COc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(OC)cc1Cl,0,0.32730305,7833 -231430,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)s1,0,0.6718072,1369 -231444,Cc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1,0,0.2883092,9333 -231455,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.21465376,13339 -231512,CC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15491958,17586 -231541,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.10869481,20955 -231544,COc1ccccc1CCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.1167215,20433 -231553,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2192371,13052 -231573,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09067111,22047 -231586,CN(C)C(CNC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccco1,0,0.10425847,21257 -231599,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)cc1,0,0.12028165,20186 -231628,NC(=O)c1ccc(SCC(=O)OCC(=O)NCc2ccco2)c([N+](=O)[O-])c1,0,0.12347879,19962 -231642,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)c1,0,0.29062942,9223 -231659,O=C(CCNC(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.07330042,22807 -231673,COC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1C,0,0.21675365,13215 -231679,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)oc2C)cc1OCC,0,0.24804688,11362 -231691,Cn1nnnc1SCC(=O)Nc1ncc(Cl)cc1Cl,0,0.24562636,11508 -231696,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.048224285,23419 -231705,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.25952694,10736 -231712,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.102205016,21396 -231719,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)C1=O,0,0.08577683,22289 -231722,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.061780605,23163 -231737,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.06529515,23067 -231745,Cc1ccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)cc1,0,0.22428104,12759 -231749,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1C,0,0.2303549,12372 -231750,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.09207251,21977 -231759,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.1325675,19331 -231767,CCC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCS(=O)(=O)C1,0,0.13164057,19403 -231774,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ncccn1,0,0.05356382,23350 -231780,Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1Cl,0,0.30623305,8623 -231783,COc1ccc(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.17882986,15813 -231790,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.14906682,18034 -231797,COc1cc(C)nc(N2CCC(C(=O)NCC3CCCO3)CC2)n1,0,0.16555446,16755 -231806,CC1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.9565795,12 -231828,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)NC(=O)CO2,0,0.2318355,12266 -231833,CCOc1ccccc1NC(=O)CSc1cn[nH]n1,1,0.14149714,18652 -231854,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccc(Cl)cc1,0,0.2572126,10869 -231856,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.50041026,3560 -231861,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.15361333,17693 -231862,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1Cl,0,0.14058337,18721 -231870,CCOC(=O)C1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1,0,0.104810104,21210 -231876,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccccc3C)nc2s1,0,0.44377726,4644 -231877,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2C)cc1,0,0.25586393,10932 -231902,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C)no1,0,0.23100135,12323 -231908,CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1(O)C(=O)CO,0,0.18464036,15389 -231928,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O,0,0.6766394,1323 -231962,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.30161574,8802 -231974,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.30161574,8803 -231984,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.39044544,5915 -231997,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.18918216,15052 -232006,CCCCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.4432552,4658 -232012,CCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.14555475,18304 -232013,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.42379978,5055 -232062,COCCN(C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12029752,20185 -232082,Cc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.32091695,8065 -232097,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1Sc2ccccc2NC1=O,0,0.1803324,15722 -232099,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(C#N)cc3)[nH]c(=O)c2c1C,0,0.53427804,2992 -232109,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)s3)CC2)cc1OC,0,0.10460773,21231 -232117,Cc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.09877934,21607 -232118,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C)cc3)CC2)cc1,0,0.10944401,20911 -232138,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.04498755,23452 -232141,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)C1CCCCC1,0,0.029588258,23539 -232146,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.073683545,22790 -232168,O=C(COc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.17758587,15898 -232206,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.48106557,3920 -232221,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.11618805,20465 -232226,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)nc1,0,0.3902755,5920 -232231,O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12687714,19752 -232239,O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,0,0.11333438,20665 -232244,CC1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.07174006,22866 -232245,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.14233373,18578 -232246,O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.086705856,22256 -232255,COc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)cc2)cc1,0,0.14504498,18338 -232267,COc1ccc2nc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)sc2c1,0,0.2591492,10763 -232293,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)cc1,0,0.23620912,12012 -232298,COc1ccc(CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1,0,0.36686894,6566 -232306,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1,0,0.37509555,6337 -232315,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.23501514,12070 -232336,CCOc1ccc(CCNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1OCC,0,0.28278056,9584 -232339,Cc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1,0,0.13280919,19313 -232340,CC1CCCCN1C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.08844521,22163 -232347,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.1623354,16979 -232369,CCOc1ccccc1N1CC(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)CC1=O,0,0.166676,16692 -232390,COc1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCC(C)C,0,0.14377539,18457 -232396,COc1cc(OC)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl,0,0.37196335,6422 -232404,COc1cc(/C=C/C(=O)OC(C)C(=O)c2ccccc2)cc(OC)c1OC,0,0.36529383,6611 -232408,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.11642917,20449 -232413,Cn1ccsc1=NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19471851,14638 -232434,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3F)c2)cc1,0,0.1266227,19770 -232442,CCC(Oc1ccccc1)C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10984322,20892 -232445,CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCOCC1,0,0.1003126,21517 -232466,COc1ccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)c(OC)c1,0,0.2020536,14115 -232498,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.1407949,18706 -232504,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(C)CC(C)C2)cc1,0,0.22945265,12433 -232507,CC1CCCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)C1,0,0.064504944,23093 -232511,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.110702656,20839 -232531,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.17446494,16105 -232547,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.16897321,16513 -232579,CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.31299394,8381 -232593,CCCCN(C(=O)c1ccc(C)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1334794,19259 -232603,CC(=O)c1ccc(-c2ccc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)o2)cc1,0,0.2718987,10121 -232641,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.21764465,13152 -232643,Cc1cc(C)nc(NNS(=O)(=O)c2ccc(F)c(Cl)c2)n1,0,0.19900809,14340 -232679,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NNC(=O)c1ccccc1,0,0.054539643,23334 -232685,CC12CCC(=O)N1C(C(=O)Nc1ccc(Cl)c(Cl)c1)CS2,0,0.20820136,13718 -232707,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.12966004,19544 -232728,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1,0,0.06438592,23097 -232729,COCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.17627066,15988 -232740,COC(=O)c1ccc(CNC(=O)COC(=O)c2ccccc2-c2ccccc2)cc1,0,0.3345386,7614 -232745,CCC(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.072397694,22842 -232749,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.1225706,20016 -232761,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1F,0,0.36994475,6479 -232772,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.47150704,4096 -232787,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(=O)[nH]c1=O,0,0.07505772,22739 -232816,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.12209163,20045 -232819,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)c23)cc1,0,0.7333316,884 -232824,COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1F,0,0.21781391,13139 -232833,CCCCN(C(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.053148407,23356 -232837,CCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.037413117,23509 -232859,COc1cccc(COC(=O)CCNC(=O)c2ccc(Cl)cc2)c1OC,0,0.19496265,14622 -232861,O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1Cl,0,0.27840698,9810 -232882,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1,0,0.3688529,6502 -232918,COc1ccc(Cl)cc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.24619326,11471 -232936,CCCOc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OCC,0,0.07570592,22726 -232951,CCCn1c(N)c(N(CCOC)C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.03956076,23497 -232960,O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18379633,15462 -232970,O=C(CNC(=O)C1(c2ccccc2)CC1)Nc1ccc(F)c(F)c1,0,0.09817668,21653 -232979,COc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)ccc1OCC(=O)N1CCOCC1,0,0.035721567,23520 -232987,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.11275201,20704 -232994,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCCCn1nc(C)cc1C,0,0.090910725,22030 -233000,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.16834676,16572 -233022,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.313691,8348 -233030,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.1718385,16321 -233033,COc1ccc(COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F,0,0.27193797,10118 -233036,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1,0,0.06925026,22953 -233037,CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1,0,0.054162603,23340 -233040,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16503847,16792 -233046,CC(C)CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14542937,18310 -233049,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.1115728,20775 -233058,N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.15449406,17618 -233090,O=C(COC(=O)C1CCC1)NCc1ccccc1,0,0.09719062,21701 -233118,C=CCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.20700729,13790 -233152,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1,0,0.082015105,22487 -233164,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.1361123,19077 -233175,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.14854895,18071 -233194,COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.09301781,21922 -233197,CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccccc3c2C)CC1,0,0.10437957,21243 -233223,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.14410242,18427 -233225,CC1O[C@@H](O[C@H](C)CC/C=C/C(=O)O)C(O)C[C@H]1O,0,0.24186818,11701 -233227,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12,0,0.317246,8207 -233229,CC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C,0,0.4022263,5580 -233264,CC1(C)O[C@H]2CC(=O)OCC23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13,0,0.36929753,6498 -233283,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.20400244,13989 -233292,CS(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N,0,0.8294776,314 -233296,c1ccc2scnc2c1,0,0.2845634,9503 -233314,C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.33249563,7674 -233320,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.19883755,14355 -233334,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1,0,0.08118694,22511 -233341,CCC(C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1,0,0.25914705,10765 -233342,COCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10893463,20949 -233355,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCCNC(=O)COC(=O)CCOc2cc(C)ccc2C)c1,0,0.08493879,22326 -233356,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccccc1,0,0.11929852,20249 -233362,Cc1cnc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cn1,0,0.11429791,20603 -233365,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.23628423,12004 -233379,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)CN1CCCC1=O,0,0.24244705,11666 -233385,Cc1cccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.13641141,19050 -233390,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1OC,0,0.13098598,19459 -233393,NC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.07664399,22697 -233396,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,0,0.21698953,13193 -233399,C=CCN1C(c2ccccc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2,0,0.3340386,7628 -233400,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.25812566,10813 -233406,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.0711871,22890 -233412,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)ccc1F,0,0.09502016,21808 -233429,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.10029083,21519 -233433,CCc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)sc1C,0,0.4856783,3848 -233434,COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccn1,0,0.08536997,22306 -233445,N#Cc1ccsc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.23903456,11848 -233447,CC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c1,0,0.09925943,21576 -233453,COCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1,0,0.12131026,20114 -233456,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.08431838,22360 -233472,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.17215137,16293 -233489,O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.28907087,9304 -233490,CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1,0,0.14625259,18244 -233501,O=C(CSc1nnc(-c2ccccc2)o1)NC1CC1,0,0.11770736,20377 -233507,Cc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1,0,0.23110509,12318 -233513,CSc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1,0,0.273128,10067 -233548,CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C,0,0.21545382,13308 -233551,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.1537943,17676 -233561,CS(=O)(=O)c1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.25615454,10922 -233563,COC(=O)c1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29830804,8947 -233567,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.098924436,21596 -233585,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.100099005,21527 -233591,Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])no1,0,0.10922291,20925 -233593,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1csc2c1CCCC2,0,0.116090246,20475 -233597,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.22962613,12422 -233640,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.06674753,23033 -233656,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3c2C1,0,0.3819894,6136 -233668,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.030969841,23534 -233684,COc1ccc(CC(=O)OCC(=O)NCCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1,0,0.049390044,23406 -233710,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.10361378,21305 -233711,Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1,0,0.28109083,9672 -233717,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl,0,0.2744083,9992 -233730,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccco1,0,0.09313553,21910 -233742,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1,0,0.6106897,2005 -233747,COc1ccccc1NC(=O)C(C)OC(=O)c1ccc(-n2cnnn2)cc1,0,0.1163508,20458 -233750,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.04814015,23421 -233764,C=CCNc1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)cs1,0,0.35814065,6849 -233767,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC,0,0.07258522,22836 -233769,CCc1ccc(N2CC(C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1,0,0.07210957,22850 -233778,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(Br)c5)CC4)c23)cc1,0,0.6794917,1290 -233838,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18085824,15683 -233846,CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccn3)ccc2Br)CC1,0,0.21794258,13133 -233848,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.23089364,12331 -233854,COc1ccc(C(C)=O)cc1COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.11286788,20693 -233864,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.17977482,15761 -233882,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1,0,0.8985007,87 -233890,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.19872291,14361 -233895,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OCC,0,0.30194828,8788 -233899,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c1,1,0.321835,8027 -233909,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.165511,16760 -233918,Cc1cc(C(=O)Cn2cnc3ccccc3c2=O)c(C)n1C1CC1,0,0.22978759,12412 -233921,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O,0,0.077119105,22684 -233939,Cc1cc(C)n2nc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1,0,0.09299955,21924 -233968,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(F)cc1,0,0.4141719,5292 -233970,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1,0,0.057535086,23270 -233972,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N(C)C,0,0.18050046,15710 -233975,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.17771989,15893 -233977,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,0,0.05416585,23339 -233987,COc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)cc1OC,0,0.53873354,2937 -233990,COc1ccc2oc(C(=O)OCc3nnc(-c4ccccc4)o3)c(C)c2c1,0,0.50024545,3566 -233992,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(F)cc1,0,0.24598245,11487 -233993,CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18011145,15734 -233996,CC1CC1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.099298276,21570 -234037,CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(CC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13503088,19164 -234050,COc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10730622,21058 -234063,COc1ccc2oc(C(=O)NNC(=O)c3ccc(F)cc3)c(C)c2c1,0,0.4057694,5491 -234091,CC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(F)c1F)CS2,0,0.14286377,18528 -234092,CCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCCCC1,0,0.16577469,16742 -234103,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.30091172,8826 -234138,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.38137096,6156 -234151,Cc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1,0,0.28298038,9573 -234154,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.4203203,5142 -234167,Cc1ccc(NC(=O)CCC(=O)N2CCOCC2)nc1,0,0.07905417,22627 -234171,CCCOc1c(Br)cc(C(=O)OCC(=O)NC2CC2)cc1OC,0,0.10973043,20897 -234175,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccccc3)cs1)CS2,0,0.1774925,15904 -234182,C=CCNc1nc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cs1,0,0.2779023,9835 -234196,C=CCSc1nnc(NC(=O)C2=COCCO2)s1,0,0.123800516,19941 -234201,Cc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1C,0,0.1136153,20646 -234219,CCCCn1c(N)c(N(CCOC)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.05199561,23373 -234220,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.05416138,23342 -234234,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.11217133,20740 -234253,CS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.24837078,11346 -234258,CCc1cc(C(=O)Nc2ccc(OC)nc2)sc1C,0,0.36215338,6720 -234278,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)cc2Cl)no1,0,0.16207466,17011 -234296,CN(CCOc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15631662,17475 -234316,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.23860033,11877 -234326,Cc1ccccc1C(=O)NNC(=O)c1cccn1C,0,0.1522332,17799 -234336,CCOc1ccc(CCNC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC,0,0.08222633,22473 -234338,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2O)c1,0,0.19349939,14740 -234355,CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.19237062,14825 -234365,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1,0,0.13284542,19310 -234388,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1ccco1,0,0.25319576,11066 -234391,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1,0,0.18462895,15391 -234402,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)c1,0,0.26133075,10649 -234411,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.06271132,23137 -234424,CCOC(=O)C1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1,0,0.041385446,23484 -234427,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.06405874,23104 -234429,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.15159275,17857 -234435,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC1CCCCC1,0,0.08236407,22464 -234437,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)cc1OC,0,0.3678277,6532 -234451,CCOc1ccccc1N1CC(C(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1=O,0,0.19373778,14722 -234473,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.15405585,17661 -234477,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccccc4O)CC3)c2c1,0,0.8279591,322 -234481,CC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NC1CCCCC1C,0,0.30598858,8631 -234483,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.30508336,8663 -234484,Cc1cc(C)n2nc(C(=O)OCC(=O)NC3CCCCC3)nc2n1,0,0.05952965,23225 -234495,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.6673334,1411 -234500,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)c1,0,0.30260894,8763 -234502,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C(=O)C2C)cc1,0,0.27014688,10225 -234511,N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.23640606,11998 -234513,Cc1cc(C)n2nc(C(=O)OCC(=O)NC(=O)c3ccccc3)nc2n1,0,0.0899376,22087 -234516,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.10048066,21499 -234520,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccccc1,0,0.27638373,9896 -234523,Cc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.051026817,23383 -234525,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.051578224,23376 -234529,CC(C)CN(C(=O)CCc1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21147536,13501 -234538,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1C,0,0.11882887,20281 -234571,CC(Oc1ccc(Br)cc1)C(=O)NCC(c1cccs1)N1CCOCC1,0,0.12948935,19556 -234581,O=C(NCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.18739496,15178 -234590,COc1cccc(CNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.10348615,21313 -234598,CC(CCc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1,0,0.16389975,16871 -234601,CC1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1,0,0.074416645,22765 -234609,CC(=O)c1ccc(OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1,0,0.11974294,20222 -234618,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(Br)c3)c2)CC1,0,0.19267704,14805 -234630,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.36200616,6723 -234631,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1,0,0.13685186,19020 -234638,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3=COCCO3)C2=O)cc1,1,0.6231031,1856 -234639,CN(C)C(CNC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccco1,0,0.118186936,20340 -234649,Cc1noc(C)c1CSCC(=O)Nc1ccc(OC(F)F)c(Cl)c1,0,0.37778178,6254 -234663,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2)c1,0,0.18859279,15092 -234664,CCCN(C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07278799,22824 -234708,O=C(CNC(=O)c1ccc(Br)o1)NC1CCCCCC1,0,0.07928647,22618 -234710,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C1=O,0,0.12962481,19545 -234711,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.31287086,8384 -234712,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)c1,0,0.19197011,14871 -234714,COc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1,0,0.23383224,12130 -234724,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccccc2C)c(=O)[nH]c1=O,0,0.12792356,19673 -234725,CC(C)(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.31240967,8401 -234743,CC(NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(S(N)(=O)=O)cc1,0,0.30708215,8595 -234746,CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nccnc1N,0,0.23806766,11906 -234750,CCOC(=O)N1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.08372757,22389 -234752,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3ccccc3cc2OC)c(=O)[nH]c1=O,0,0.0910119,22019 -234762,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1,0,0.17893913,15807 -234767,Cc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.20209748,14111 -234776,N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.039287653,23499 -234779,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C,0,0.08472448,22333 -234781,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.15710132,17410 -234784,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.15364541,17690 -234799,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05915229,23236 -234804,CCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.04808185,23423 -234814,Nc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.39343014,5834 -234815,COCCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10588681,21148 -234820,CC1CCCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)C1C,0,0.11592494,20489 -234823,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1Cl,0,0.13723083,18989 -234844,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.07249974,22841 -234857,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC(C(F)(F)F)C1,0,0.074997246,22743 -234858,Cc1ccc(NC(=O)CN(C)C(=O)CCC(=O)N2CCOCC2)cc1,0,0.054162297,23341 -234882,O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.15421933,17640 -234889,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.07058748,22906 -234898,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1,0,0.10077561,21484 -234919,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC1,0,0.16393179,16866 -234936,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3[N+](=O)[O-])cc2N1,0,0.19343382,14746 -234944,CCC(Oc1ccccc1)C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.071248606,22889 -234981,Cc1ccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)cc1,0,0.2747219,9973 -234998,COCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22194311,12897 -234999,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.4329471,4869 -235011,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccccc1Cl,0,0.17198747,16301 -235030,O=[N+]([O-])c1ccc(F)cc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31871423,8153 -235036,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.43777886,4768 -235057,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.16083677,17098 -235059,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)n1,0,0.22096792,12956 -235070,Cc1ccsc1C(=O)N1CCN(c2ncccn2)CC1,0,0.1433472,18490 -235076,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)nc1,0,0.4442471,4638 -235084,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,0,0.21313332,13412 -235088,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.47565988,4024 -235091,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.40201896,5590 -235109,O=C(NO)c1ccccc1O,0,0.20162012,14151 -235118,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.48212153,3904 -235123,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.43730643,4777 -235127,Nc1cccc(C(=O)O)c1,0,0.12262076,20012 -235128,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1,0.30947617,8494 -235130,O=C(O)/C=C/c1ccc(O)c(O)c1,0,0.13517089,19153 -235143,O=C1COc2ccc(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1,0,0.21564877,13298 -235154,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1C,0,0.32609197,7868 -235166,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2)CC1,0,0.23578684,12030 -235178,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc(C)ccn1,0,0.24962565,11279 -235195,CC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.07840493,22644 -235196,O=C1COc2ccc(C(=O)COC(=O)c3nc(Cl)ccc3Cl)cc2N1,0,0.24054445,11776 -235217,CCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.051412977,23380 -235222,COCCN(C(=O)COC(=O)CCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0861377,22279 -235232,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.6304292,1773 -235252,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.06500758,23073 -235255,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C,0,0.22668801,12600 -235271,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.14226104,18583 -235272,Cc1cccc(OC(C)C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1,0,0.24538273,11521 -235275,O=C(CNC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(F)c(F)c1,0,0.058832705,23242 -235276,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.07683318,22695 -235284,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.37215924,6415 -235287,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0,0.24332234,11624 -235321,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.111472085,20784 -235328,Cc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(Br)c1,0,0.61328226,1977 -235330,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1F,0,0.3603896,6775 -235337,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccnc1,0,0.10189842,21419 -235352,Cc1cccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)c1,0,0.463799,4223 -235373,CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,0,0.26694265,10384 -235375,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.20260212,14086 -235378,C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1OC(=O)c1cccc(C(F)(F)F)c1)C2,0,0.3944476,5814 -235399,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.044634,23455 -235400,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccccc3s2)no1,0,0.2854589,9470 -235434,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1,0,0.07497451,22744 -235438,COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)c(OC)c1,0,0.24656028,11445 -235447,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.20260212,14087 -235469,COC(=O)c1ccc(C)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.52531487,3137 -235486,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2F)s1,0,0.49597248,3649 -235490,CC(=O)OC(C)C[N+](C)(C)C,0,0.23166251,12280 -235495,COCCN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.092244476,21963 -235518,O=C(NNC(=O)c1ccc(Br)o1)c1csc(N2CCOCC2)n1,0,0.16742869,16632 -235521,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1Cl,0,0.23743185,11949 -235524,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.06916689,22958 -235528,COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1,0,0.15521005,17558 -235539,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.13036212,19503 -235542,Cc1cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)ccc1Br,0,0.6856004,1244 -235551,COc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC,0,0.05109402,23382 -235564,COC(=O)c1cc(C(=O)OCC(=O)c2ccc[nH]2)cc([N+](=O)[O-])c1,0,0.19892566,14345 -235578,C#CCN(C)C(C)Cc1ccccc1,0,0.18078399,15686 -235581,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0,0.3977685,5726 -235585,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0,0.3395027,7430 -235587,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.29035154,9236 -235594,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.10683991,21075 -235601,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.2628899,10574 -235615,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,0,0.5869067,2296 -235618,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.10121444,21457 -235627,c1ccc(Nc2ccccc2)cc1,0,0.34410337,7293 -235637,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.4495917,4517 -235643,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.1732756,16201 -235655,CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCCN)nn1,0,0.1370909,18998 -235691,CCOC(=O)C(C)N(c1ccccc1Cl)S(C)(=O)=O,0,0.19872981,14360 -235694,COC(=O)CCNS(=O)(=O)c1ccc2nsnc2c1,0,0.13108703,19449 -235709,Cn1c(-c2ccc(F)cc2)cc2onc(-c3ccccc3Cl)c2c1=O,0,0.6803664,1279 -235712,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,1,0.17789751,15875 -235730,CC[C@H](C)Cc1cn([C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.044274516,23461 -235741,C=C(C)C(=O)OCC(C)C,0,0.21825993,13117 -235745,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,0,0.46863836,4149 -235752,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,0,0.6087107,2035 -235764,OCC1CO1,0,0.21370476,13386 -235767,COc1ccc(-c2cn(CCO)c(CCN)n2)cc1,0,0.25952873,10735 -235768,COc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2562311,10918 -235793,O=C(O)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.12973094,19538 -235810,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C,0,0.48864296,3785 -235832,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C,0,0.36594018,6592 -235855,c1ccc(CCCCN2CCN=C2Nc2ccccc2)cc1,0,0.30381125,8720 -235870,CN(C)C1=NCCN1CC1CCCC1,0,0.2296621,12420 -235872,CC(C)C[C@H]1CN=C(N(C)C)N1CC1CCCCCC1,0,0.17147778,16347 -235873,C[C@H]1CN=C(N(C)C)N1CCc1cccc(F)c1,0,0.19583222,14562 -235882,Fc1cccc(CCN2CCN=C2Nc2ccccc2)c1,0,0.3028929,8753 -235886,Cc1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.33156243,7699 -235910,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,0,0.60209477,2108 -235912,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,0,0.13317214,19281 -235914,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,0,0.21646175,13234 -235924,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,0,0.19554214,14580 -235940,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,0.22690718,12581 -235961,COc1c2ccoc2nc2c(OC)c(OC[C@@H](O)C(C)(C)O)ccc12,0,0.45439795,4411 -235980,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0,0.38263443,6117 -235991,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.40020472,5652 -236010,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0,0.21252844,13438 -236015,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.42146286,5111 -236020,CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.5583021,2659 -236029,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.27034172,10212 -236051,O=C(O)c1cc(=O)c2ccccc2[nH]1,0,0.119377375,20245 -236058,NCc1cc(=O)[nH]o1,0,0.19604726,14543 -236064,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,0,0.25378653,11034 -236072,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0,0.22252825,12866 -236094,CCN1CCc2nc(N)oc2CC1,0,0.19934975,14320 -236096,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-],0,0.36855534,6517 -236111,Cc1c(N)c(=O)n(-c2ccccc2)n1C,0,0.21141484,13505 -236133,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22646755,12615 -236134,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.21042818,13577 -236137,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.15898953,17248 -236140,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.28154063,9651 -236141,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.31148458,8432 -236177,CCCCCCCCCCCCCCCC(=O)NCCO,0,0.06241188,23149 -236178,C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.090407476,22058 -236179,C[N+](C)(C)CCOC(=O)CBr,0,0.2611982,10652 -236187,Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2CC(C)C)c1,0,0.18524933,15346 -236210,CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.22746791,12543 -236214,CCCCc1ccc(C(=O)O)nc1,0,0.088877715,22138 -236222,CCN1C(=O)NC(c2ccccc2)C1=O,0,0.19570252,14567 -236225,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,0,0.11805464,20351 -236234,CCOC(=O)NNc1nncc2ccccc12,0,0.21176307,13477 -236235,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.256249,10916 -236238,COc1cc2c(cc1OC)C(C)NCC2,0,0.37313548,6388 -236246,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,0,0.28954583,9281 -236256,CN(C)C1=NCCN1CCCCc1ccccc1,0,0.22350587,12807 -236257,C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1,0,0.20553869,13885 -236259,CCCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.18242513,15566 -236280,Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.5459345,2826 -236289,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(Cl)ccc3C(=O)N12,1,0.8463627,252 -236299,Cc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1,0,0.15183596,17837 -236306,C[C@H]1CN=C(N(C)C)N1CCc1ccccc1,0,0.19548456,14584 -236337,CC(C)OS(C)(=O)=O,0,0.2546358,10980 -236349,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.30056638,8843 -236355,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.2637604,10534 -236356,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.33591357,7558 -236363,Cc1ccc(C(=O)CN(CCCC(N)=O)C(=O)c2ccncc2)cc1,0,0.13778839,18935 -236378,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.290111,9247 -236391,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.18273154,15544 -236393,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.2152927,13312 -236406,CCc1ccc(OCC(=O)NNCC(=O)Nc2ccc(OC)cc2)cc1,0,0.18765011,15148 -236422,CCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3,0,0.35907844,6816 -236431,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C12CC3CC(CC(C3)C1)C2,0,0.095090404,21805 -236446,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(Br)o2)c1,0,0.16437177,16834 -236452,N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.3568292,6897 -236456,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ncc(Cl)cc1Cl,0,0.09892292,21597 -236464,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.11666929,20439 -236484,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.10540302,21175 -236489,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccccc1Cl,0,0.18756588,15155 -236514,Cc1cc(C)cc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.13862838,18867 -236520,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccncc1,0,0.11818305,20341 -236524,O=C(CNC(=O)c1ccccc1F)OCn1nnc2ccccc2c1=O,0,0.12002106,20205 -236533,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCCO2,0,0.31500068,8305 -236540,CCOc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC(C)C,0,0.18674685,15218 -236542,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)C1=O,0,0.14520952,18324 -236555,O=C(COC(=O)c1ccncc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.107933186,21015 -236574,COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(OC)c1,0,0.10958166,20901 -236589,Cn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,0,0.5041516,3491 -236620,O=C(COC(=O)/C=C/c1ccccc1)NC(=O)NCc1ccccc1,0,0.27669886,9882 -236633,CC(C)Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1,0,0.19343984,14743 -236664,CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1cccc(F)c1,0,0.07534298,22734 -236665,COCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)oc2ccccc12,0,0.43292356,4870 -236673,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.071500815,22878 -236680,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)CC3C)C2=O)cc1,0,0.19740279,14451 -236709,Cc1ccc(C(=O)OCC(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCCCC1,0,0.07730029,22678 -236773,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c(F)c1,1,0.1344368,19194 -236788,COc1cc(OC)cc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.21204843,13466 -236793,N#CCSc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.16117746,17077 -236794,COc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.23215024,12248 -236820,Cc1ccc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.15112934,17895 -236825,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NC1CCCC1,0,0.19084507,14939 -236838,Cc1ccc(CNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.4159206,5250 -236841,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C,0,0.19633712,14518 -236852,O=C(/C=C/c1ccc(F)cc1)OCC(=O)c1ccc[nH]1,0,0.2559134,10931 -236857,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.105205305,21191 -236863,COc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.055666845,23312 -236877,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1,0,0.33452022,7618 -236900,CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1,0,0.13981865,18783 -236905,CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.2613456,10648 -236918,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.098279394,21639 -236928,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1cccs1,0,0.14395617,18439 -236930,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(C(C)=O)cc2OC)nc1,0,0.52101433,3209 -236938,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1,0,0.13567272,19119 -236975,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.45583165,4380 -236986,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1,0,0.12223262,20035 -236994,Cc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])n1,0,0.12064786,20154 -237002,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.21344773,13398 -237011,CCOc1ccc(Br)cc1S(=O)(=O)NCC(c1ccc(OC)cc1)N1CCOCC1,0,0.39526233,5790 -237030,COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.27568835,9928 -237031,COCCn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.17574787,16016 -237040,COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)ccc1OCCC(C)C,0,0.35132483,7082 -237055,Cc1nc(C)c(C(=O)OCC(=O)Nc2cccc(C)c2C)s1,0,0.31739882,8197 -237080,COc1ccc(C(CNC(=O)c2ccc(OCc3ccccc3)cc2)N2CCOCC2)cc1,0,0.3680892,6528 -237086,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCc2ccccc2C1,0,0.7025944,1123 -237093,COc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1,0,0.57989585,2390 -237096,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.3533138,7030 -237111,COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.11457235,20583 -237118,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCc3c(C)noc3C)CC2)c(C)c1,0,0.28122517,9664 -237130,CC(Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.11882475,20282 -237132,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.071424335,22881 -237140,N#CC1(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])CCCCC1,0,0.17103487,16380 -237147,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3nnc(C4CC4)s3)c2)cc1,0,0.46286228,4245 -237155,CN(C)N(C(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.2188699,13074 -237160,COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.21119015,13527 -237169,Cc1cc(C)c(OCC(=O)Nc2nnc(C3CC3)s2)c(C)c1,0,0.2589227,10782 -237175,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)cc1C,0,0.16179888,17039 -237178,CCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.254186,11015 -237181,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1OC,0,0.11868109,20304 -237183,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.21698491,13194 -237187,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1,0,0.27126712,10160 -237196,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1,0,0.19534042,14596 -237206,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2ccnc2)cc1,0,0.15533873,17545 -237221,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)cc1,0,0.32370543,7954 -237225,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCOCC1,0,0.061600294,23169 -237236,CCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)CC2,0,0.37772658,6256 -237241,COc1ccccc1CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.17280494,16246 -237242,Cc1c(NC(=O)COC(=O)/C=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.0769452,22689 -237245,Cc1c(NC(=O)C(C)OC(=O)c2cccnc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.11401968,20625 -237247,CCOc1ncccc1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.11968326,20226 -237248,CSc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.32178918,8030 -237312,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.40800732,5439 -237314,Nc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(=O)[nH]c(=O)n1C1CC1,0,0.101863824,21421 -237326,Cc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.15661885,17450 -237341,O=C(NCc1ccccn1)c1ccccc1OCc1ccc(Cl)cc1Cl,0,0.4262187,5016 -237345,CCOc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.14378376,18456 -237362,CC1Cc2ccccc2N1C(=O)CSc1nncs1,0,0.11883206,20279 -237371,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1OC,0,0.14614321,18251 -237378,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cnn(-c3ccccc3)c2n1,0,0.20697396,13794 -237379,NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1,0,0.089992836,22080 -237380,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)Cc1ccco1,1,0.16439977,16831 -237411,CN(Cc1ccccc1F)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.09587798,21776 -237436,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1,0,0.12393789,19932 -237439,CC1(C2CC2)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O,0,0.13171385,19397 -237443,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1C,0,0.17949049,15777 -237453,COc1ccccc1N1CC(C(=O)Nc2nc(C)cs2)CC1=O,0,0.20454581,13954 -237471,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1,0,0.13410999,19214 -237481,O=C(NCc1ccccc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,0,0.120315604,20180 -237486,COc1ccc(OCCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.11345325,20658 -237509,COc1ccccc1NS(=O)(=O)c1ccc2oc(SC(C)C(=O)N3CCNC3=O)nc2c1,0,0.17307392,16219 -237518,CCC1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.0806775,22544 -237543,COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1,0,0.15472345,17600 -237585,CC(Oc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1,0,0.27673316,9880 -237597,CC(C)N(C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(C)C,0,0.15055469,17940 -237599,CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c(F)c1,0,0.4000531,5659 -237628,CCCCn1c(N)c(N(CC)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.09673441,21731 -237632,O=S(=O)(c1ccc(SCc2ccc(Cl)cc2)nc1)N1CCCC1,0,0.32258815,7995 -237635,O=C(CNc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15415424,17651 -237637,Cc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)NCc1ccccc1,0,0.30863488,8532 -237656,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.16391036,16868 -237659,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccc(C)cc2)C2CCCC2)c(=O)[nH]c1=O,0,0.07813918,22654 -237665,COc1ccc(C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14277008,18539 -237669,CCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.09747792,21694 -237672,Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.13408154,19217 -237694,Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)sc3nc12,0,0.56064296,2622 -237729,Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.35662556,6902 -237740,CC(NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1,0,0.17887272,15810 -237753,CCN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1,0,0.45076773,4488 -237770,COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.1840563,15441 -237774,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1ccc(Cl)c(C)c1,0,0.28748038,9375 -237780,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1Cl,0,0.21254718,13436 -237783,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(c2ncccn2)CC1,0,0.08293736,22430 -237786,COc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1OC,0,0.24055801,11775 -237797,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.18187441,15614 -237816,Cc1ccc(C(C)NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1C,0,0.149986,17977 -237828,Cc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1,0,0.2457707,11499 -237838,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.18955506,15026 -237842,Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NC1CC1,0,0.097879216,21672 -237851,Cc1cccc(C(=O)OCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-],0,0.39532423,5787 -237882,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1OCC,0,0.24426173,11572 -237886,CC(CNC(=O)CN1C(=O)NC2(CCCCC2C)C1=O)c1ccccc1,0,0.07277938,22826 -237892,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1F,0,0.16354422,16892 -237903,COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.059739124,23219 -237920,Cc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1C,0,0.16693814,16664 -237922,NCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c1,0,0.33711195,7525 -237923,CCC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1,0,0.12260373,20013 -237934,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(OC)cc3)c2C1,0,0.38464233,6067 -237941,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.31649286,8247 -237944,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.12073313,20147 -237948,COc1ccc(NC(=O)CN(C)C(=O)C2CCCO2)cc1,0,0.123579204,19952 -237955,CCc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.14225821,18584 -237986,COc1ccc(CCN(C)C(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1OC,0,0.18153119,15637 -238020,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.041864973,23482 -238035,CC(NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(F)cc1,0,0.049769174,23401 -238037,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1,0,0.25111046,11183 -238043,COCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06441165,23095 -238064,O=C(CNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.14425476,18411 -238076,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17173772,16322 -238081,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)cc1,0,0.13465662,19183 -238104,CCOc1ccc(NC(=O)CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OCC,0,0.062444154,23146 -238125,COc1cc(OC)cc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.3225673,7997 -238131,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCc1c[nH]c2ccccc12,0,0.1725317,16265 -238134,CCCCN(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11136305,20792 -238147,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1,0,0.19496167,14623 -238148,O=C(NNC(=O)C1CCC1)c1ccccc1,0,0.0685807,22978 -238149,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O,0,0.06922772,22956 -238150,COc1cc(C(=O)NCc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.06538449,23065 -238152,Cc1noc(C)c1COc1ccc(C(=O)N(C)CCOc2ccccc2)cc1,0,0.28864068,9319 -238162,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1cccs1,0,0.13065252,19489 -238165,CC(=O)N1CCN(C(=O)COC(=O)COc2c(C)cc(C)cc2C)CC1,0,0.039265342,23500 -238166,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1OCC,0,0.27167436,10138 -238192,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.08277221,22440 -238200,CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1,0,0.08957774,22100 -238211,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(C)c2)N2CCCCC2)cc1,0,0.11185952,20755 -238223,CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCCC1=O,0,0.08721885,22228 -238233,COCCNCc1ccccc1[N+](=O)[O-],0,0.19255447,14812 -238240,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.3145665,8315 -238241,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.3145665,8316 -238243,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.23018058,12385 -238268,Cc1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1C,0,0.28493074,9494 -238280,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Cc1ccccc1,0,0.36737874,6550 -238283,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1OCC,0,0.083512895,22400 -238287,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.39753315,5730 -238295,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCCCC2)cc1,0,0.28454113,9504 -238299,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.08476371,22331 -238307,COc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc(OC)c1OC,0,0.0703525,22922 -238321,COc1ccccc1CNC(=O)COC(=O)CSc1ccc(C)c(C)c1,0,0.120404385,20174 -238337,COc1ccc(CN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.119473174,20241 -238340,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.14884427,18051 -238342,O=C(/C=C/c1cccc(Cl)c1)NNC(=O)c1ccncc1,0,0.18952839,15033 -238346,COc1cccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.11316886,20673 -238351,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.21008469,13600 -238365,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1,0,0.33940193,7433 -238367,CCCCOc1ccc(C(=O)NCC(=O)N2CC(C)OC(C)C2)cc1,0,0.10391568,21286 -238408,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3c(F)cccc3Cl)c2)CC1,0,0.15475181,17598 -238418,Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.3055368,8648 -238431,N#CC1(NC(=O)CSc2nnc(Cc3ccccc3)o2)CCCCC1,0,0.16271971,16952 -238439,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.1623755,16973 -238446,COc1ccccc1C(CNC(=O)c1ccco1)N1CCCC1,0,0.1829884,15523 -238468,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSC(=S)N1CCCC1,0,0.035004437,23524 -238470,COc1cccc(NC(=O)CN(C)C(=O)C(C)Sc2ccccc2)c1,0,0.12856333,19618 -238481,COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC,0,0.17695752,15942 -238485,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.17090996,16386 -238495,CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.040371608,23490 -238507,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCCCCC1,0,0.123519346,19959 -238521,COCCN(C(=O)c1ccc(C)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15085281,17918 -238530,CCN(C(=O)CSc1nnc(C)n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.048622854,23414 -238531,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c2c1C,0,0.4786343,3959 -238541,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1,0,0.7512441,751 -238542,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2,0,0.22921963,12449 -238551,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1nn(CC)c(=O)c2ccccc12,0,0.1378923,18926 -238564,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1,0,0.073984966,22784 -238565,CCCCn1nc(C(=O)NCC(c2cccs2)N2CCOCC2)c2ccccc2c1=O,0,0.15644526,17466 -238588,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14635673,18239 -238606,CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.063731365,23117 -238611,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1,0,0.18227611,15581 -238624,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CC(C)c3ccccc3)CC2)c(C)c1,0,0.04986376,23399 -238637,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.11965552,20229 -238645,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.12172967,20090 -238647,Cc1ccc(CN2CC(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)CC2=O)cc1,0,0.086760685,22253 -238666,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1,0,0.10865801,20959 -238674,COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.06911682,22959 -238692,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1,0,0.12202145,20053 -238711,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.12485747,19872 -238719,Cc1sc2ncnc(SCC(=O)Nc3ncccc3O)c2c1C,0,0.6204975,1887 -238739,CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.109057255,20941 -238744,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl,0,0.3403772,7400 -238756,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3C(C)C)CC2)c(C)c1,0,0.043813612,23467 -238759,O=C(COC(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22065584,12981 -238773,CCC(C)N(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.078816816,22634 -238798,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.097736366,21679 -238804,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14962639,18001 -238818,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.15183607,17836 -238828,O=C(Cn1c(=O)cnc2ccccc21)NNC(=O)c1ccc(Cl)cc1,0,0.15748785,17377 -238836,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl,0,0.0568672,23284 -238843,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.048890296,23410 -238844,Cc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.09991654,21538 -238860,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)s1,0,0.3985245,5704 -238883,O=C(NNC(=O)c1cccc(-n2cccc2)c1)c1ccccc1,0,0.21588767,13285 -238887,CCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.10626553,21122 -238893,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br)C(=O)N1CCOCC1,0,0.08684195,22245 -238903,CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1,0,0.15157817,17858 -238916,CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11756844,20382 -238943,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1,0,0.14413324,18422 -238949,CCOC(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.16679929,16682 -238972,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3Cl)c2)cc1,0,0.18095644,15674 -238999,O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17141366,16351 -239006,Cc1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)nc1,0,0.2932724,9132 -239014,COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16786486,16602 -239032,CCCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.083788,22387 -239038,COc1cccc(NC(=O)CN(C)C(=O)CC2CCCCC2)c1,0,0.085897565,22284 -239040,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C)CC1,0,0.08847995,22158 -239045,O=C(NNC(=O)c1cncc(Br)c1)c1ccncc1,0,0.12267235,20008 -239054,O=C(CCSc1ccc(F)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20294248,14064 -239102,CC1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O,0,0.26401058,10521 -239104,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Br)cc3)CC2)c(C)c1,0,0.048756752,23412 -239110,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)NC1CCCCC1C,0,0.23682499,11969 -239129,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3Cl)CC2)c(C)c1,0,0.13090822,19470 -239141,Cc1onc(-c2ccccc2)c1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.46051103,4294 -239143,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccccc1,0,0.059995074,23215 -239147,CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.059226085,23233 -239172,Cc1c(NC(=O)COc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1664076,16707 -239177,CCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.064756624,23083 -239178,CCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05831109,23251 -239180,O=C(CCNC(=O)c1ccccc1Cl)NCCCSc1ccccc1,0,0.102326915,21388 -239195,CCOc1ccc(NC(=O)CN(C)C(=O)CC2CCCCC2)cc1OCC,0,0.12832153,19638 -239198,Cc1cc(C)c(OCC(=O)OC(C)C(=O)NCc2ccccc2)c(C)c1,0,0.21213867,13462 -239199,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2ccccc2O)CC1,0,0.50066125,3555 -239243,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)nc1,0,0.26143536,10645 -239291,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(=O)[nH]c1=O,0,0.08970051,22094 -239310,CCOC(=O)C1CCCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1,0,0.11854612,20316 -239346,CCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14670025,18207 -239388,CCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.036407214,23515 -239417,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.10426409,21256 -239456,CCc1nnc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)s1,0,0.49316224,3706 -239461,Cc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1,0,0.087842524,22202 -239469,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc2ccccc12,0,0.14647931,18224 -239483,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCOCC2)cc1,0,0.38764447,5993 -239486,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1nc2ccccc2s1,0,0.16284671,16939 -239487,O=C(OCCOc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.19048256,14961 -239497,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.15212266,17812 -239505,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3F)CC2)c(C)c1,0,0.09754386,21689 -239518,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.1973451,14455 -239536,Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)no1,0,0.2678604,10338 -239539,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(C(N)=O)cc1,0,0.18669672,15221 -239542,CC(NC(=O)CNC(=O)c1ccccc1Br)c1cccs1,0,0.067642815,23008 -239576,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCSCc1ccco1,0,0.19731057,14458 -239602,COc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.2743587,9994 -239604,O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.4104313,5381 -239606,O=C(CSc1ncnc2sccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19712514,14464 -239616,CC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.05841916,23250 -239618,Cc1noc(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.22023621,13010 -239626,N#Cc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.24365209,11602 -239629,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.058816917,23243 -239636,COc1cc(C(=O)OCC(=O)N2CCC(C)CC2)cc2c1OCCO2,0,0.065501496,23062 -239644,CC1CCN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.0440515,23464 -239649,CC(CNC(=O)COC(=O)c1cccnc1Cl)c1ccccc1,0,0.11275228,20703 -239669,NC(=O)C1CCCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1,0,0.06614499,23050 -239683,COCCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14086546,18700 -239689,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1,0,0.07103117,22897 -239694,CS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.10141457,21444 -239708,CCCn1c(N)c(C(=O)CSc2nnc(-c3ccoc3C)n2C)c(=O)n(C)c1=O,0,0.13140506,19421 -239714,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.12493619,19868 -239737,COc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(OC)c1,0,0.11541508,20526 -239739,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.21519682,13318 -239743,COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.09033086,22064 -239750,CCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(C)c1,0,0.1622725,16990 -239767,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.09035182,22062 -239769,N#CCCn1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c2ccccc21,0,0.13340239,19269 -239805,CC(Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(N)=O,0,0.11435601,20598 -239809,COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1F,0,0.22744194,12545 -239817,Cc1cc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)n1C,0,0.39654416,5749 -239821,O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1ccc(Br)cc1,0,0.08354418,22397 -239835,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)o1,0,0.33720976,7518 -239845,CCc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1OC,0,0.13337947,19271 -239849,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(-n2cnnn2)c1,0,0.26155996,10634 -239858,N#Cc1ccccc1OCC(=O)NC(=O)NC1CCS(=O)(=O)C1,0,0.12120615,20119 -239900,COc1cc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1,0,0.19414191,14697 -239904,CC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(C)c1=O,0,0.14800696,18115 -239906,COc1ccc(CNC(=O)CSC(=S)N2CCCC2)cc1,0,0.13435082,19200 -239916,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.14887136,18050 -239917,CC(C)CN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06923101,22955 -239924,CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1,0,0.26849785,10309 -239926,CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCO2,0,0.14896324,18043 -239952,Cc1cc(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)n1C,0,0.23342068,12161 -239964,CC1CC(OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)O1,0,0.14139087,18659 -239965,COc1cc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc(OC)c1OC,0,0.16147426,17060 -239979,O=C(COc1ccccc1Cl)N1CCNC1=O,0,0.12070268,20151 -239984,COc1ccc(CN(C)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.2545697,10989 -239996,CCOc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.17171486,16324 -240010,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.15324655,17724 -240011,Cc1ccc(OCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])n1,0,0.054498967,23335 -240044,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.1018105,21422 -240045,Nc1nccnc1C(=O)OCC(=O)NC1CCCc2ccccc21,0,0.110131755,20880 -240047,O=C(CNc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.27523315,9952 -240048,Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C,0,0.12333561,19969 -240052,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1,0,0.07704355,22686 -240060,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1cccs1,0,0.17658868,15968 -240099,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O,0,0.10236713,21385 -240112,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1,0,0.1487574,18059 -240127,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccccc1Cl,0,0.16011842,17160 -240144,Cc1cccc(OC(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.36812955,6526 -240145,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(C)C(=O)N3)CC1,0,0.09488817,21817 -240160,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C(C)CCCC2C)cc1,0,0.08254901,22455 -240163,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(O)cc1,0,0.19369031,14729 -240168,O=C(NCC(c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14411184,18425 -240170,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O,0,0.0463216,23436 -240179,Cc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccccc2)o1,0,0.14454912,18387 -240185,Cc1c(NC(=O)C(C)SC(=S)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.06469402,23086 -240188,CCC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.13913146,18833 -240198,CC(Sc1nncn1C)C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.15928116,17213 -240206,CNS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1,0,0.15526086,17553 -240217,COCCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.05568634,23310 -240219,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c(C)c1,0,0.121996835,20057 -240220,COc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.16023111,17149 -240226,COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O,0,0.280682,9697 -240228,O=C(Nc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.25748745,10853 -240231,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.13152944,19411 -240233,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)ccc1C,0,0.23237213,12224 -240248,CCNC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.34081495,7385 -240249,Cc1ccc(C)c(-n2nnnc2SCC(=O)NCC2CCCO2)c1,0,0.1203859,20176 -240284,O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06747876,23014 -240285,O=C(CCNC(=O)c1ccccc1)NCc1ccccc1F,0,0.072032765,22853 -240288,COc1ccc(C(=O)N2CCNC(=O)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.20531839,13900 -240328,N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.18317965,15507 -240335,CC(C)CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.07584237,22719 -240345,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.299499,8884 -240352,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.20577556,13871 -240355,CC(C)CNC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.10835561,20989 -240357,O=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.124040894,19926 -240367,CCc1sc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1C,0,0.26993844,10240 -240399,CNc1snc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.45387447,4417 -240402,CC1CCCCC12NC(=O)N(CC(=O)Nc1sccc1C(N)=O)C2=O,0,0.07646775,22699 -240411,COc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,0,0.27830687,9817 -240414,COc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCCCC1,0,0.27605453,9915 -240417,CC1CCN(C(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.2524204,11111 -240430,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.20812392,13721 -240432,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.4036543,5545 -240436,COc1cccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.10606264,21138 -240445,CCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11486575,20560 -240517,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0,0.4318877,4900 -240524,CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O,0,0.13388965,19233 -240533,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.22353707,12805 -240534,CCCn1c(SCC(=O)Nc2cccc(F)c2)nc(O)cc1=O,0,0.19622181,14527 -240535,CC1CCCCN1C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.09270346,21941 -240542,Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C(C)C,0,0.18856722,15094 -240543,CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O,0,0.101415195,21443 -240561,Nc1c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)[nH]c(=O)n1C1CC1,0,0.109231286,20924 -240566,CC(c1ccccc1)N(C)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.1132418,20670 -240577,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1,0,0.08813307,22186 -240578,CN(CC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc(Br)s1,0,0.22273187,12851 -240579,CN(Cc1cccnc1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl,0,0.33862212,7467 -240597,Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1,0,0.14269625,18549 -240599,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.6156536,1943 -240600,Cc1ccn2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)nc2c1,0,0.28759465,9368 -240614,CN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.06671844,23035 -240618,C[C@H](NC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.102505095,21374 -240625,CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1cccnc1,0,0.16209555,17010 -240642,COc1ccc(Cc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)cc1,0,0.13478678,19176 -240649,CC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.15723786,17396 -240651,O=C(CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1)Nc1ccc(F)cc1,0,0.23813532,11899 -240654,COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NC1CC1,0,0.41058126,5372 -240682,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC(=O)N(c2ccccc2OCC)C1,0,0.26186767,10618 -240690,COc1cccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1OC,0,0.11663171,20441 -240714,Cn1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.10553641,21167 -240747,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)CC1,0,0.08102951,22521 -240758,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0,0.6317152,1759 -240765,O=C(NC1CC1)c1cccc(NC(=O)c2cn3ccccc3n2)c1,0,0.20181185,14136 -240785,O=C(c1cnn(C(=O)c2ccccc2F)c1)c1ccccc1O,0,0.25660896,10899 -240805,CCOC(=O)C1=C(COC(=O)CCc2ccc(F)cc2)NC(=O)NC1C,0,0.26899165,10291 -240811,COc1ccc(C(=O)COC(=O)c2cc(C)no2)c(OC)c1,0,0.16678306,16685 -240826,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.3540557,7001 -240833,CC(OC(=O)c1c[nH]c2ccccc12)C(=O)N1CCCC1,0,0.121283315,20115 -240850,CC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)cc(C3CC3)nc21,0,0.31754088,8189 -240852,N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.061639998,23168 -240863,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.08521004,22311 -240867,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)n1C1CC1,0,0.15399948,17662 -240893,CCc1noc(C)c1C(=O)OCC(=O)N1CCc2ccccc21,0,0.18134123,15648 -240902,Cc1ccc(COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.1357607,19108 -240906,CCCCc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.15855812,17283 -240922,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.20030323,14251 -240930,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(N(C)C)cc1,0,0.17470938,16085 -240933,COc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.4858034,3839 -240963,N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2ccccc21,0,0.20445447,13956 -240968,COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c2C)cc1OC,0,0.19337542,14752 -240970,Nn1cnnc1SCC(=O)N1CCc2ccccc2C1,0,0.0992235,21579 -240988,COc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.068312824,22984 -240992,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(S(C)(=O)=O)cc1,0,0.124229945,19917 -240996,CC1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2cc(Br)ccc2c1,0,0.4954604,3658 -240997,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.082974374,22427 -241000,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)CN2CCOCC2)CC1,0,0.14623827,18246 -241018,CCn1c(CCC(N)=O)nnc1SCC(=O)c1cc(C)n(C2CC2)c1C,0,0.08982861,22090 -241020,O=C(COc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.111208424,20808 -241037,Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.120411985,20173 -241041,Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1C1CC1,0,0.17581895,16010 -241043,Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c(F)cccc12,0,0.5023592,3526 -241063,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.27086404,10188 -241086,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.23266593,12200 -241093,C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.2276133,12534 -241097,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.05243238,23367 -241103,O=C(COC(=O)CC1CCCC1)Nc1ccc(Cl)cn1,0,0.09398447,21863 -241126,O=C(COC(=O)c1ccc(O)cc1)NC1CCCCCC1,0,0.110724784,20838 -241139,Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1C,0,0.08247649,22459 -241164,CC(Sc1ncn[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.2793622,9759 -241171,CCC(C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccccc1,0,0.17509918,16064 -241177,O=C(O)c1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Cl)c1,0,0.3586981,6831 -241189,CCc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.375786,6319 -241196,O=C(OCC(=O)N1CCCCCC1)c1cccc(Cl)c1,0,0.12376534,19943 -241241,Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)CC2)c1C,0,0.07671461,22696 -241257,CC1(C2(O)CCCCC2)NCCc2ccccc21,0,0.23483051,12079 -241263,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1,0,0.124776825,19879 -241271,CC1CCCC(NC(=O)COC(=O)c2ccc(Cl)nc2)C1C,0,0.16762643,16615 -241273,COc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1OC,0,0.06600278,23054 -241284,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccn1C,0,0.11164656,20770 -241292,COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.070495985,22914 -241299,COc1ccc2nc(NC(=O)CCNC(=O)c3ccco3)sc2c1,0,0.21437287,13353 -241307,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC,0,0.09729596,21698 -241311,Cc1c(C(=O)OCC(=O)NC2CC2)oc2ccc(Br)cc12,0,0.2518145,11151 -241313,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2N)CC1,0,0.239128,11844 -241322,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CNC(=O)c3ccc(OC)cc3)c2)cc1,0,0.31419837,8331 -241332,O=S(=O)(NCCCN1CCOCC1)c1ccc(F)c(Cl)c1,0,0.11916535,20258 -241338,COc1ccc(-c2nnc(SC(C)C(=O)NC3CC3)o2)cc1,0,0.10275037,21352 -241366,Cc1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.26080614,10672 -241381,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.1504166,17947 -241400,Nc1cccc2cc(-c3ccccc3)oc12,0,0.56066096,2621 -241417,N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.12664773,19767 -241445,Cc1ccc(S(=O)(=O)NC2CC(C)(C)N(O)C(C)(C)C2)cc1,0,0.24304554,11633 -241448,NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,0,0.1415013,18649 -241456,O=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1,0,0.20011955,14270 -241464,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccc(F)cc4)C3SC2)s1,0,0.15819006,17304 -241465,Cc1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1,0,0.3037115,8727 -241468,O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1F)Nc1ccccc1C(F)(F)F,0,0.4484556,4549 -241476,CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16722181,16645 -241486,COc1cc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1Cl,0,0.20237987,14095 -241489,O=[N+]([O-])c1cccc(-n2cc3ccc([N+](=O)[O-])cc3n2)c1,0,0.3954553,5784 -241505,C[C@@H]1O[C@@H]1P(=O)([O-])[O-],0,0.2396028,11824 -241518,Cc1ccc2oc(=O)c(-c3ccc(O)cc3)c(C)c2c1,0,0.67721504,1318 -241526,O=C(CCC1CCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14173342,18631 -241529,O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21,0,0.14309476,18511 -241539,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.2998629,8875 -241548,CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(C)=O,0,0.62116396,1879 -241554,CCOC(=O)c1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.2616567,10631 -241556,Cc1nn(-c2ccccc2)c2nc(C(F)F)cc(C(F)F)c12,0,0.40377903,5537 -241558,CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O,0,0.7340087,881 -241567,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.18315049,15510 -241571,COc1ccc(NC(=O)CN(C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.10602745,21141 -241580,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(C)c4ccccc4)CC3)c(Cl)cc12,0,0.34219143,7337 -241586,O=C(Nc1ccc(Br)cn1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.62505805,1828 -241587,Cc1cc(=O)oc2cc(NC(=O)c3cc(F)ccc3F)ccc12,0,0.5745055,2460 -241603,Cc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)c(C)c1,0,0.0750378,22741 -241647,O=C(COC(=O)c1ccco1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.21338144,13403 -241648,Cc1ccsc1C(=O)OCC(=O)Nc1cccc(F)c1,0,0.1287297,19604 -241660,COc1cc(CNC(=O)c2cc(C(=O)NCc3cc(OC)cc(OC)c3)n(C)n2)cc(OC)c1,0,0.25276726,11086 -241662,Cc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.71918017,1004 -241670,COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.19326636,14762 -241679,Cn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.17957607,15773 -241691,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(F)cc1,0,0.26025555,10695 -241697,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1,0,0.1224905,20019 -241715,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)s1,0,0.22909138,12463 -241735,CC(Sc1ncccn1)C(=O)NC1(C#N)CCCCC1,0,0.1852724,15344 -241737,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2ccccc2OC)C1,0,0.13145855,19419 -241742,CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C2=COCCO2)cc1,0,0.14173791,18630 -241743,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C)c(C)o1,0,0.14197043,18615 -241745,Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C2CC2)o1,0,0.3463682,7219 -241760,O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1,0,0.72991675,903 -241790,Cc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.1451731,18325 -241791,COC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.10854797,20968 -241797,COc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1,0,0.10309623,21336 -241806,O=C(COC(=O)COc1ccccc1F)NCCc1ccc(F)cc1,0,0.040858906,23487 -241807,C=CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.24790733,11372 -241815,N#Cc1cccc2cccc(S(=O)(=O)N3CCOCC3)c12,0,0.2715818,10143 -241825,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.14527512,18318 -241830,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.12731291,19728 -241834,COc1ccc(CNC(=O)COC(=O)c2ccc3ncsc3c2)cc1OC,0,0.27856657,9795 -241839,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2768659,9878 -241841,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.2018775,14129 -241851,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncccn1,0,0.10257215,21365 -241854,CC1CN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc43)cc2)CC(C)O1,0,0.25550815,10949 -241864,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccco1,0,0.1605025,17128 -241888,CCc1ccc(/C(C)=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.29545784,9053 -241889,COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c2c1,0,0.52317494,3178 -241891,Cc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1,0,0.22018652,13015 -241894,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc[nH]1,0,0.15138285,17876 -241898,N#Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.08673752,22254 -241904,COc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(OC)c1,0,0.25761545,10845 -241921,COc1ccccc1NC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1,0,0.39094204,5898 -241934,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.18542802,15337 -241937,Cc1ccccc1NC(=O)COC(=O)C1=COCCO1,0,0.0795339,22602 -241941,Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c1,0,0.22293426,12844 -241943,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1Cl,0,0.16619511,16718 -241951,Cc1cc(C)cc(NC(=O)COC(=O)CC2CCCC2)c1,0,0.10679428,21078 -241961,COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCC1,0,0.19708052,14467 -241973,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCC1,0,0.29140535,9200 -241989,O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1,1,0.5585682,2654 -241995,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1OC,0,0.17782634,15883 -241996,CCN(C(=O)COC(=O)C1=COCCO1)c1ccccc1,0,0.12955704,19553 -242002,Cc1cc(C)n2nc(SC(C)C(=O)N(C)c3ccccc3)nc2n1,0,0.1220227,20052 -242022,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cn1,0,0.12638766,19784 -242038,COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1Br,0,0.23466416,12088 -242047,O=S(=O)(c1ccc(SCCOc2ccccc2)nc1)N1CCCC1,0,0.26786983,10337 -242055,COc1ccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.3113358,8438 -242075,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccncc1,0,0.1586664,17277 -242085,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1Cl,0,0.33615428,7550 -242095,N#CCCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1,0,0.122819155,19994 -242106,CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)Cc1cccc(F)c1,0,0.13294107,19299 -242110,CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.22061722,12984 -242112,CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17284364,16241 -242126,COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.21703015,13191 -242137,CN(C(=O)CSc1ncnc2ccccc12)C1CCCCC1,0,0.20359829,14017 -242162,COc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.15700874,17417 -242164,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1,0,0.08311858,22416 -242166,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)N(C)C)cc1,0,0.13466364,19182 -242171,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.22124106,12940 -242180,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccc(F)cc1)C2=O,0,0.05347936,23352 -242187,COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1OC,0,0.26305437,10568 -242212,CC(C)(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)N1CCOCC1,0,0.09186131,21987 -242213,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccc2)CC1,0,0.7478411,783 -242233,CC(NC(=O)COC(=O)c1cc(Cl)ccc1O)C1CC2CCC1C2,0,0.18970874,15012 -242235,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccncc1,0,0.12934421,19564 -242238,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1O,0,0.35334334,7028 -242260,COc1cc(C(=O)NCCC2=CCCCC2)ccc1OCc1c(C)noc1C,0,0.29093352,9213 -242263,CCc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1763344,15983 -242264,CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1(C#N)CCCCC1,0,0.08289169,22434 -242286,CSc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.20807639,13724 -242289,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)NC(N)=O)ccc1N1CCCC1,0,0.13195045,19370 -242336,O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.55250657,2735 -242338,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc(Br)cc1F,0,0.21226054,13456 -242341,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCC#N,0,0.14477582,18364 -242354,Cc1ccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)c1,0,0.23823427,11893 -242380,CC(C)C(NC(=O)c1ccccc1)C(=O)NC1CCCc2ccccc21,0,0.14478491,18363 -242410,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)CCC3)C(C)C)c1,0,0.20102824,14200 -242417,Cc1occc1-c1nnc(SCC(=O)N2CCCCC2C)o1,0,0.10537954,21180 -242431,CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.17160827,16335 -242439,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.0961452,21765 -242441,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.049831204,23400 -242445,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ccc(Cl)cc1Cl,0,0.38183424,6142 -242454,CCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1,0,0.06981,22935 -242455,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2CC)cc1OCC,0,0.06318481,23127 -242464,CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1,0,0.24617167,11473 -242479,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.1573545,17389 -242495,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c(C)c1,0,0.28110784,9671 -242503,Cc1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)o1,0,0.29419065,9102 -242520,Cc1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.07586949,22718 -242531,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c1C,0,0.105109714,21197 -242535,CCOc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.2236902,12792 -242547,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.27051857,10205 -242560,COc1ccc(C(=O)NC(C)c2ccncc2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.1512136,17887 -242563,CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.090445735,22056 -242564,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1,0,0.10652574,21101 -242574,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18602096,15284 -242588,COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.73967505,839 -242602,O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCc1ccco1,0,0.18747808,15164 -242608,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCCOc2ccc(F)cc2)cc1,0,0.15131313,17884 -242623,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.08375265,22388 -242634,Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C,0,0.11018123,20874 -242639,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.064339444,23098 -242645,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.13658483,19040 -242647,COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.19593155,14550 -242663,CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1(C#N)CCCCC1,0,0.1684883,16558 -242668,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1Cl,0,0.102005295,21408 -242674,CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.06497779,23074 -242679,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1S(N)(=O)=O,0,0.2180596,13127 -242687,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2)c1C,0,0.6502137,1569 -242689,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCC1,0,0.25933924,10750 -242717,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.24973454,11271 -242720,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.10116235,21460 -242724,COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(C)noc1C,0,0.2748593,9966 -242731,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.115290835,20534 -242748,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)N1CCOCC1,0,0.046098746,23440 -242792,COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.10738474,21053 -242804,NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.17511924,16063 -242817,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.31713197,8211 -242820,CC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1,0,0.10760234,21044 -242822,CS(=O)(=O)c1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.22910559,12462 -242861,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.22914284,12455 -242865,Cc1cc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)no1,0,0.090493284,22053 -242872,Cc1cccc(OCCC(=O)NNC(=O)c2ccoc2C)c1,0,0.11084714,20829 -242891,O=C(NC1CCCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0912014,22013 -242898,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.23926042,11840 -242920,Cc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1,0,0.18285501,15534 -242931,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1O,0,0.2762224,9904 -242972,O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1,0,0.14105877,18685 -242973,O=C(CN1CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.08860617,22154 -242991,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1,0,0.32861283,7784 -242995,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1,0,0.20907347,13671 -243001,COc1cc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc(OC)c1OC,0,0.65302175,1543 -243028,O=S(=O)(/N=C(/Nc1nc2ccccc2s1)c1ccccc1)c1ccc(F)cc1,0,0.6741655,1349 -243041,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccccc1,0,0.132872,19307 -243058,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.13128857,19431 -243059,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.5311437,3038 -243078,O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc(F)cc1,0,0.12093572,20133 -243112,Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1CC(F)(F)F,0,0.13963218,18793 -243113,Cc1ccccc1C(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.10317183,21327 -243125,COc1ccc(OC)c(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.35554507,6937 -243181,COc1ccc(CCC2(C)NC(=O)N(C(C)C(=O)N3c4ccccc4CC3C)C2=O)cc1,0,0.2374591,11945 -243188,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Br)o1,0,0.24359535,11606 -243190,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.28637168,9422 -243198,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.14575136,18279 -243206,O=C(NNC(=O)c1cc2ccccc2o1)c1ccc(F)cc1,0,0.20062079,14227 -243226,O=C(CNc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.1397447,18787 -243271,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1,0,0.22015645,13017 -243273,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(C(F)(F)F)cc1,0,0.45522463,4392 -243274,N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1,0,0.22763073,12533 -243282,CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc1,0,0.086291835,22269 -243285,Cc1cc(C)cc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)c1,0,0.21671452,13218 -243310,COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)o2)cc1,0,0.18127152,15655 -243336,CCN(C(=O)C(C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1,0,0.16968745,16470 -243342,CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.38425317,6077 -243348,CC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccncc2)cc(C(C)(C)C)c1O,0,0.23830238,11888 -243354,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1COc2ccccc2O1,0,0.13691257,19015 -243387,COCCn1c(SCC(=O)NN2C(=O)NC(C)(c3ccccc3)C2=O)nnc1-c1ccncc1,0,0.062202256,23154 -243405,CCOc1ccc2oc(C(=O)OCC(=O)N3CCCC(C)C3)c(C)c2c1,0,0.12856859,19617 -243416,Cc1cccc(C(=O)OC(C)C(=O)NCC2CCCCC2)c1O,0,0.12653372,19778 -243417,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.17217669,16289 -243424,COC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.13610896,19078 -243428,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1,0,0.17898701,15804 -243435,Cc1ccc(S(=O)(=O)N(CCC(=O)NCC(c2ccccc2)N(C)C)c2ccccc2)cc1,0,0.28073636,9695 -243436,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc(O)c1,0,0.3169342,8220 -243449,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.17851569,15840 -243456,CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.08839111,22168 -243466,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(F)cc1,0,0.11285669,20696 -243473,N#CCC(=O)Nc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.08065982,22545 -243479,CCOC(=O)C(=CNc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1)C(=O)OCC,0,0.55381423,2716 -243487,O=C(NCCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11137628,20791 -243491,CC(C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1ccccc1Cl,0,0.14271674,18547 -243506,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1C,0,0.5621495,2604 -243507,Cc1nc2ccc(NS(=O)(=O)c3c(F)cc(F)cc3Br)cc2s1,0,0.45675895,4361 -243531,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.29670504,9002 -243558,CCC(NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc(C)cc1,0,0.14700563,18189 -243560,CCCCN(C(=O)COC(=O)c1nc2nccc(C)n2n1)C1CCS(=O)(=O)C1,0,0.047271755,23426 -243572,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(NC(C)=O)sc(C)c2C)cc1,0,0.5697594,2515 -243579,CCCCNc1nnc(SCC(=O)c2c(N)n(CCC)c(=O)[nH]c2=O)s1,0,0.27131853,10155 -243583,CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)CC1,0,0.07234286,22844 -243590,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N1CC(=O)Nc2ccccc21,0,0.13375425,19243 -243598,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.19107608,14919 -243602,CCCn1c(N)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c(=O)n(C)c1=O,0,0.19285999,14798 -243608,O=C(COc1ccccc1O)NC1CCCC1,0,0.14940879,18010 -243613,COc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.060781237,23190 -243624,O=C(OCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.20025714,14256 -243648,COc1cccc(CNC(=O)CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)c1,0,0.23914416,11842 -243656,CCOc1ccc(C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OCC,0,0.21643288,13239 -243671,O=C(NCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.34137264,7361 -243694,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08342582,22403 -243697,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCC1CCCO1,0,0.06856508,22979 -243700,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(C)on1,0,0.72446275,950 -243727,Cc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.1564303,17467 -243730,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.1483475,18091 -243746,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccc(Cl)cc1C,0,0.31648928,8249 -243747,CCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21,0,0.32500517,7912 -243752,CCC(C)C(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1,0,0.107119,21065 -243753,COc1ccccc1COC(=O)C(NC(=O)c1ccc(C)cc1)C(C)C,0,0.20683019,13809 -243788,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.067529485,23013 -243796,O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cnccn1,0,0.1522077,17805 -243805,Cc1cc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)c2ccccc2n1,0,0.5548368,2709 -243806,O=C(NC1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.22233483,12878 -243815,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)NCc1ccccc1,0,0.09462381,21833 -243821,O=C(OCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15344907,17706 -243824,CC(OC(=O)c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.1990784,14336 -243832,CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,0,0.18076223,15688 -243839,O=S(=O)(NCCc1ccccn1)c1cc(Cl)cc(Cl)c1O,0,0.34555167,7237 -243840,Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.1408972,18698 -243846,CC(C)c1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.279627,9738 -243850,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.093675576,21882 -243867,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(N)=O)c2)C1,0,0.12731346,19727 -243878,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1,0,0.19385393,14713 -243887,COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)cc1,0,0.16192155,17023 -243897,O=C(NCCc1ccccc1F)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,0,0.20737843,13767 -243902,CC(=O)c1cc2c(cc1NC(=O)CCc1c(C)nc3ncnn3c1C)OCO2,0,0.37583524,6314 -243909,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.26761016,10353 -243912,COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.123870365,19939 -243922,O=C(COC(=O)c1ccc(F)cc1Cl)NC1CCS(=O)(=O)C1,0,0.0968115,21728 -243932,COc1ccc(OC)c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.5178803,3266 -243935,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.11274293,20705 -243937,COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.15688777,17422 -243940,CC1CCN(C(=O)COC(=O)CNC(=O)c2ccccc2F)CC1,0,0.023297815,23546 -243945,CCc1cccc(C)c1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21,0,0.25089395,11198 -243946,CC(C)c1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.24379438,11590 -243968,NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.09858661,21624 -243975,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2oc3ccc(F)cc3c2C)c1C,0,0.43194878,4899 -243989,CCOc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC,0,0.4256875,5027 -243992,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Br,0,0.20742205,13761 -244009,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.08388773,22382 -244010,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.12438798,19906 -244040,CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1,0,0.35238335,7050 -244046,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)cc1,0,0.34587017,7228 -244050,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.061950002,23161 -244068,O=C(COc1ccc(Br)cc1Cl)NC(=O)NC1CCCC1,0,0.22480732,12715 -244070,Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1C,0,0.20076048,14219 -244083,Cc1ccc(C)c(NC(=O)COC(=O)CSc2ccccc2)c1,0,0.108600594,20961 -244108,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.28798863,9347 -244117,C[N+]1(C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.17445417,16106 -244120,O=c1oc(Cl)c(Cl)c2ccccc12,0,0.5046454,3484 -244146,C[N+]1(C)C2CC(OC(=O)[C@H](CO)c3ccccc3)CC1C1OC12,0,0.17806134,15864 -244157,Cn1sccc1=O,0,0.1963375,14517 -244162,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.70086795,1139 -244184,Cc1cc(C(=O)Nc2ccc(Br)cn2)sc1C,0,0.45755807,4340 -244199,CC(O)CC(=O)O,0,0.12839842,19632 -244204,O=C1CCCC(=O)C1C(c1ccc(Cl)cc1)C1C(=O)CCCC1=O,0,0.42824802,4977 -244218,Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1,0,0.24414729,11575 -244230,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(F)cccc3F)C2SC1,0,0.105935015,21145 -244233,CCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1,0,0.13702749,19003 -244235,O=C(NOCc1ccccc1)c1ccc(Cl)cc1Cl,0,0.36721346,6556 -244248,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.74957114,769 -244256,CCC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.11745175,20392 -244270,CC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.1678868,16601 -244271,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)o1,0,0.2049836,13917 -244277,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1,0,0.53518546,2977 -244287,CCc1cccc2c(C(=O)CSc3nnc(C4CC4)o3)c[nH]c12,0,0.34339285,7309 -244321,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC(C)O1,0,0.22837481,12497 -244328,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCCC1,0,0.2032581,14037 -244336,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(C)=O)cc1OC,0,0.12879999,19596 -244343,Cc1cc(OCC(=O)Nc2nnc(C3CC3)s2)ccc1C(C)C,0,0.1995363,14310 -244347,Cc1cnc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cn1,0,0.15481314,17595 -244387,COc1cccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)c1,0,0.17389674,16158 -244397,CCc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)s1,0,0.11234573,20730 -244417,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1,0,0.09860103,21621 -244424,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C)c1,0,0.19048044,14963 -244427,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1,0,0.28407824,9520 -244437,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1,0,0.40123865,5613 -244460,CC1CCCC(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1C,0,0.12654616,19775 -244467,NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.11127711,20802 -244482,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1C,0,0.355671,6931 -244487,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c1,1,0.7005939,1143 -244489,Cc1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-],0,0.2885935,9320 -244500,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C,0,0.21642566,13242 -244514,CC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.08866873,22150 -244524,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.0920523,21978 -244532,CCc1cc(C(=O)Nc2ccccc2N2CCOCC2)sc1C,0,0.43902358,4738 -244536,NC(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.076031886,22712 -244545,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1ccccc1Cl,0,0.2854655,9469 -244549,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1OC,0,0.12836252,19634 -244551,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O,0,0.10843042,20982 -244578,CCc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.15196493,17823 -244592,COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1C,0,0.22470124,12727 -244600,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1c(C)noc1C,0,0.085487194,22301 -244607,COc1cccc(C(=O)OC(C)C(=O)NCC2CCCCC2)c1,0,0.13514133,19155 -244625,CC(C)N(C(=O)CSc1nnc(NC2CC2)s1)c1ccccc1,0,0.13140023,19422 -244638,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.11140586,20789 -244647,COc1ccc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12634741,19789 -244650,CCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.10169005,21430 -244669,COc1cc(S(=O)(=O)Nc2ccccc2N2CCCCC2)ccc1NC(C)=O,1,0.30418134,8697 -244673,COc1ccccc1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1,0,0.1318551,19382 -244689,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.059006713,23240 -244711,Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.20363127,14013 -244724,N#CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.15148187,17863 -244735,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)ccc1C,0,0.23752458,11941 -244741,Cc1nn(CC(=O)NC2CCC(C)CC2)c(C)c1[N+](=O)[O-],0,0.08430724,22361 -244762,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN=C1NS(=O)(=O)c2ccccc21,0,0.2831867,9565 -244764,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.14023204,18749 -244768,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1,0,0.1046548,21228 -244771,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2Cl)CC1,0,0.21626373,13254 -244777,N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1,0,0.10855246,20967 -244814,Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c(C)c1,0,0.123619184,19947 -244853,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(N2CCOCC2)cc1,0,0.13843583,18882 -244854,Cc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1Cl,0,0.18855202,15095 -244871,Cc1ccc(-c2noc(COC(=O)c3ccco3)n2)cc1,0,0.24950175,11289 -244876,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.19565451,14573 -244878,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(F)c(F)c1F,0,0.36295584,6700 -244892,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.22608069,12637 -244914,COc1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1NC(C)=O,0,0.18303187,15521 -244917,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11277839,20700 -244922,O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc(F)cc1,0,0.089409925,22110 -244929,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.12438823,19905 -244944,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1,0,0.13689452,19017 -244958,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCCC1,0,0.058789928,23245 -244959,O=C(CN1C(=O)C2CCCCC2C1=O)NC1CCCc2ccccc21,0,0.14720269,18166 -244973,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)COCC3CCCO3)CC2)cc1,0,0.27730334,9858 -245025,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2=NCCS2)CC1,0,0.08678946,22248 -245027,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.22886118,12478 -245033,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.27333078,10047 -245034,CC1CCCC(C)N1C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32757849,7823 -245053,NCCCS(=O)(=O)O,0,0.1844537,15413 -245054,COc1cccc(CNC(=O)COC(=O)c2cc(Br)c(Br)s2)c1,0,0.28159493,9646 -245060,COc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.29290482,9149 -245077,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19600122,14545 -245085,CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)CCC2,0,0.15248878,17787 -245101,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.20737346,13769 -245107,O=C(Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.17950745,15775 -245137,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.08538163,22305 -245139,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1,0,0.16960989,16477 -245140,CCOc1ccccc1NC(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1,0,0.14564769,18292 -245142,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.20195603,14122 -245145,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2,0,0.2714185,10150 -245157,COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccc(C)c1,0,0.10299927,21342 -245169,COc1ccc(C(=O)NNC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1,0,0.111998774,20748 -245171,CC(OC(=O)C1CC1C)C(=O)Nc1ccc(Cl)cn1,0,0.20424874,13965 -245178,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CC1,0,0.056971222,23282 -245193,CNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1,0,0.1483729,18088 -245199,CCCCn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.24337408,11620 -245207,COc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCOCC2)cc1,0,0.5964915,2172 -245209,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(F)cc1,0,0.1090283,20943 -245211,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(OC)cc1,0,0.2554142,10955 -245226,COc1ccc(OC)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c1,0,0.14511748,18333 -245230,COc1cc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)ccc1OC(F)F,0,0.10851795,20972 -245232,CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.14979349,17989 -245252,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1CCCCC1C,0,0.099637136,21557 -245265,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC,0,0.15703745,17414 -245291,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(F)(F)F)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.40440255,5519 -245293,COc1ccc(OCc2nnc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1,0,0.15507656,17571 -245297,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O,0,0.2811699,9667 -245301,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.3432614,7314 -245302,O=C(Nc1ccccc1N1CCOCC1)c1cc(Cl)c2c(c1)OCO2,0,0.48078585,3932 -245310,COc1ccc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.26513356,10465 -245311,O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.22212309,12886 -245314,O=C(CSc1ccccc1F)NCC1(N2CCCCC2)CCCCC1,0,0.12956966,19551 -245336,C=CCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.19418317,14690 -245342,Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1CCc1ccc(F)cc1,0,0.29302132,9141 -245424,CCC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)COCC3CCCO3)CC2)cc1,0,0.24634758,11466 -245477,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.21905199,13063 -245479,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc(OC)c1OC,0,0.23663037,11983 -245480,CCOCc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2ccccc12,0,0.68466747,1251 -245493,Cc1cccc(OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.19759694,14443 -245494,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)nc2n1,0,0.17931148,15788 -245504,Cc1cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1Cl,0,0.12531017,19850 -245508,Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.295597,9046 -245511,Nc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1,0,0.31903508,8144 -245513,CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22748713,12539 -245539,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.19550775,14582 -245555,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccc(F)c3)nc2)CC1,0,0.11590248,20491 -245580,COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)oc2ccccc12,0,0.22242373,12872 -245581,COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1,0,0.3906091,5910 -245596,COC(=O)C1CCN(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)CC1,0,0.10366842,21302 -245597,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.24910083,11313 -245612,CN(CC(=O)NCc1ccco1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.08217146,22476 -245631,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1,0,0.20180513,14137 -245636,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.11752664,20384 -245638,Cc1cc(C(=O)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)o1,0,0.15350531,17701 -245642,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.29966593,8880 -245650,CCCn1c(N)c(N(CCOC)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.1428669,18527 -245663,CCC1(c2ccc(C)cc2)NC(=O)N(C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.16650167,16701 -245672,COc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.33621442,7549 -245678,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.18661675,15234 -245682,Cc1ccc(-n2nc(C)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)n2)c(C)c1,0,0.34286755,7321 -245692,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Cl)cc1,0,0.16926514,16493 -245704,O=C(CSc1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.26823798,10325 -245712,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2,0,0.24384388,11588 -245732,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.14894807,18045 -245738,COc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F,0,0.4842156,3874 -245746,CC(C)CN(C(=O)C1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15153873,17860 -245749,CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cccc(Cl)c1,0,0.47760367,3982 -245752,C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.42851707,4970 -245761,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.078444704,22642 -245767,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1ccsc1,0,0.067700334,23005 -245805,Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)N(C)c3ccccc3)CCC2=O)c1,0,0.12195196,20063 -245827,O=C(O)/C(=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.2598186,10722 -245831,COc1cc(OC)cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.3244979,7930 -245864,CSc1ncccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.21088055,13551 -245878,CCN(CC)c1ccc(C=Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.42696366,5001 -245879,CSCc1c(C(=O)OCC(=O)c2ccc[nH]2)oc2ccccc12,0,0.25226608,11125 -245890,O=C(O)c1cc2c(cc1NC(=O)C1CCCC1)OCCO2,0,0.104352646,21250 -245892,O=C(c1ccc(F)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.15797019,17325 -245893,O=C(COC(=O)Cc1cccs1)NCC(=O)Nc1ccc(F)cc1,0,0.10320738,21323 -245895,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1ccc(C(N)=O)cc1,0,0.17400731,16145 -245915,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.120587535,20159 -245924,CC1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC(C)O1,0,0.28724232,9389 -245929,Cc1ccc(CONC(=O)c2ccc(Cl)cc2)cc1,0,0.32821217,7802 -245932,Cc1cc(N(C)C)nc(Nc2ccccc2)n1,0,0.31145504,8433 -245936,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCSCC1,0,0.19478077,14631 -245948,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1cccc(F)c1,0,0.074247986,22769 -245954,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCCC2)c1,0,0.14727178,18161 -245979,COc1ccc(Br)cc1CN(C)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.10780571,21028 -245981,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(C)ccc1C,0,0.21816295,13125 -245991,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccco1,0,0.13123366,19435 -245992,COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.15570414,17525 -245997,COc1ccc(CCNC(=O)COC(=O)Cc2cccc(F)c2)cc1,0,0.07305273,22814 -246004,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.13443112,19196 -246009,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.25275186,11088 -246013,O=[N+]([O-])c1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.38312998,6108 -246016,Cc1ccc(C(=O)NC2CC3CCC(C2)N3C)cc1,0,0.20252499,14091 -246021,NS(=O)(=O)c1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.3152696,8292 -246022,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1,0,0.19001715,14996 -246025,CCN(C(=O)CN1CCCCC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14600104,18259 -246036,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCCC1,0,0.08950769,22103 -246047,Cc1cccc(Oc2ccc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)c1,0,0.2047184,13942 -246057,O=S(=O)(c1ccc(SCCOc2ccc(Br)cc2)nc1)N1CCCC1,0,0.33666134,7538 -246068,COc1ccc2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)ccc2c1,0,0.45591092,4379 -246069,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)cc1F,0,0.13588923,19099 -246076,Cn1cccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.09645705,21747 -246084,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.38773012,5988 -246087,NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.24808738,11357 -246093,CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.08928026,22115 -246103,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.061641663,23167 -246106,N#Cc1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12,0,0.30411726,8700 -246108,Nc1cc(Nc2ccccc2)ccn1,0,0.2665619,10400 -246126,COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.08289999,22433 -246129,COc1ccc(OC)c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1,0,0.19996081,14283 -246130,CCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.03469633,23525 -246134,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2ccccc2Cl)CC1,0,0.20917742,13665 -246144,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C,0,0.111724846,20765 -246158,O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.05775867,23265 -246198,CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.19194229,14872 -246212,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1OC(F)F,0,0.27844426,9807 -246215,CCC(CC)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.18635204,15258 -246252,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(F)ccc1F,0,0.061158746,23180 -246276,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccc(C)c(C)c3)CC2)c(C)c1,0,0.09472987,21828 -246280,CCc1ccc2c(CC(=O)NNC(=O)c3ccncc3)coc2c1,0,0.13930258,18819 -246296,COc1ccccc1-n1cnnc1SC(C)C(=O)NCC1CCCO1,0,0.1124906,20722 -246304,CCOc1ccc(CN(C)C(=O)CCNC(=O)c2ccco2)cc1,0,0.1378088,18933 -246336,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.5107881,3371 -246363,COc1cc(C(=O)OC(C)C(=O)N2CCCC2)cc2c1OCCO2,0,0.10681234,21077 -246365,COc1ccc(CC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.14844273,18079 -246377,CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1,0,0.099821076,21543 -246387,CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)C1CCS(=O)(=O)C1,0,0.14849845,18076 -246400,CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCCCC1,0,0.106246725,21125 -246404,CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(CC)N(C)C,0,0.13733469,18980 -246423,Cc1noc(C)c1C(=O)Nc1nc2ccccc2s1,0,0.5109369,3367 -246439,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.11972481,20223 -246450,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.07495298,22745 -246452,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.071032755,22896 -246455,CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14480788,18360 -246457,COCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.036978133,23513 -246461,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.084024794,22374 -246462,CC(=O)Nc1cccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.2871284,9397 -246515,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1ccc(C)c(S(=O)(=O)N4CCCCCC4)c1)(C3)C2,0,0.25424197,11011 -246521,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccccc2)c1,0,0.10346779,21314 -246533,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)no1,0,0.096906625,21717 -246538,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CCCC1,0,0.12892713,19586 -246546,CCOc1ccccc1N1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1,0,0.08008543,22579 -246568,CCOc1ccc(NC(=O)CN(C)C(=O)c2sccc2-c2ccccc2)cc1OCC,0,0.41018793,5392 -246575,COc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.12209844,20044 -246592,Cc1ccccc1C(=O)N1CCC(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.16002691,17167 -246602,COc1ccccc1CCNC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.08396406,22378 -246612,COc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1,0,0.09018449,22070 -246630,Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1ccc(Cl)cc1,0,0.43855086,4752 -246636,COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(OC)c1OC,0,0.28223014,9611 -246641,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1cccc(S(=O)(=O)N4CCCCCC4)c1)(C3)C2,0,0.13681479,19025 -246644,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1,0,0.142605,18556 -246654,Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,0,0.15870187,17271 -246662,Cc1ccc(S(=O)(=O)N2CCCN(C)c3nc4ccccc4nc32)cc1,1,0.6399832,1671 -246667,O=C(CCNC(=O)c1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.07686173,22691 -246670,O=C(Nc1ccc(Cl)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.3361301,7551 -246702,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1-n1cnnn1,0,0.13150965,19414 -246715,Cc1noc(C)c1COc1ccc(C(=O)N2CCC(C)CC2)cc1,0,0.18664333,15231 -246723,COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1,0,0.09158188,21997 -246762,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3CC2C(N)=O)c1,0,0.26632622,10411 -246778,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)ccc1Cl,0,0.24449712,11559 -246809,CCOc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.429597,4945 -246823,CS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1196325,20234 -246853,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2cc(OC)ccc2OC)C1=O,0,0.05421572,23337 -246863,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NNC(=O)c1ccccc1F,0,0.25932816,10751 -246873,N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.076848164,22694 -246880,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OCC,0,0.058978975,23241 -246889,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.23503771,12068 -246892,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18579537,15305 -246900,NC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.13123326,19436 -246909,CCn1cnnc1SCC(=O)NCC1COc2ccccc2O1,0,0.16802774,16591 -246921,CC1CC(C)CN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1,0,0.2419935,11694 -246923,COc1ccc(CC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.18184248,15617 -246925,Cc1noc(C)c1S(=O)(=O)NCc1cccc(Cl)c1,0,0.23639889,11999 -246931,CCOc1ccccc1C(=O)NCC(=O)NCC(C)(C)N1CCOCC1,0,0.07767125,22668 -246940,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cc(Cl)ccc1Cl,0,0.18462873,15392 -246943,COc1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)c1,0,0.15645956,17464 -246944,CCC1CCCCN1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.19333938,14754 -246946,O=C(COC(=O)CNC(=O)c1ccccc1)NC1CCCCC1,0,0.062851556,23134 -246954,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.27249783,10092 -246961,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.42151433,5108 -246963,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1,0,0.3193436,8131 -246968,COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1,0,0.7461972,792 -246974,O=C(COC(=O)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.09931975,21569 -246983,CCCCn1c(N)c(N(CCOC)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.07188576,22859 -246994,CC1CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC(C)O1,0,0.3883991,5962 -247002,CCN(CC)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.19228436,14838 -247004,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.10778657,21031 -247014,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(CCO)CC1,0,0.101774625,21426 -247018,CC1CCCCN1C(=S)NC(=O)c1ccccc1,0,0.18290694,15529 -247025,CN(C)C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,0,0.20934287,13655 -247034,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCC3)c1,0,0.28682658,9404 -247037,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nn(C)c(=O)c2ccccc12,0,0.03865837,23502 -247050,COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCCC1,0,0.05906898,23238 -247069,NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.14651409,18223 -247073,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.16792838,16596 -247111,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCCc2ccccc2)c1C,0,0.10115019,21462 -247118,Cc1cc(C)c(NC(=O)CCc2c(C)noc2C)c(C)c1,0,0.2848374,9496 -247121,CCCNC(=O)c1n[nH]c2c1CC(C(C)(C)CC)CC2,0,0.23045094,12365 -247126,O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.26325306,10556 -247127,COc1ccc(CNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OC,0,0.26560855,10445 -247146,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1C,0,0.14148693,18654 -247147,CC(C)CN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.045672525,23443 -247159,O=S(=O)(/N=C(/Nc1nc2ccccc2s1)c1ccccc1)c1ccccc1,0,0.5084236,3417 -247171,CC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1,0,0.21897061,13065 -247190,CCOc1ccc(C(C)NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OCC,0,0.10534494,21182 -247195,Cc1ccc(NC(=O)NC(=O)CN2CCCC2c2ccc3c(c2)OCCO3)cc1C,0,0.29153812,9194 -247205,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)N(C)Cc1cccc(F)c1,0,0.08353859,22398 -247206,CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(=O)c1cc2ccccc2o1,0,0.48797134,3802 -247213,COCc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)oc2ccccc12,0,0.36659396,6578 -247216,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC3=NCCS3)CC2)c1C,0,0.2472765,11401 -247237,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1,0,0.14812821,18105 -247242,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CC2)cc1,0,0.39716247,5735 -247244,Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCCCC1,0,0.16462588,16816 -247273,COc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1cccs1,0,0.37734985,6268 -247285,CN(C)c1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3o2)cc1,0,0.42587292,5023 -247286,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C,0,0.20421663,13971 -247287,Cc1csc(NC(=O)COc2ccc3c(c2)CCC3)n1,0,0.28639284,9420 -247293,COc1ccc2oc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.18844622,15101 -247307,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCC1,0,0.1415981,18643 -247314,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.052776918,23365 -247334,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.16457382,16821 -247344,CCN(C(=O)COC(=O)COc1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05628194,23299 -247365,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NCCO)CC1)c1ccccc1NCCO,0,0.106264286,21123 -247369,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccnc1Cl,0,0.14123486,18673 -247375,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.20306565,14050 -247377,COc1ccccc1N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.16389412,16872 -247378,CC(=O)NCc1ccc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1,0,0.09448289,21839 -247416,CCCN(C(=O)c1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.089458935,22107 -247450,CNc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-],0,0.10562009,21160 -247451,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.11287309,20692 -247459,COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.33659202,7539 -247463,CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.06919438,22957 -247465,COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.08157607,22497 -247469,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.2839959,9526 -247471,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)c(F)c1F,0,0.4961985,3647 -247473,CC1(C)Cc2cccc(OCC(=O)NCc3ccc(F)cc3)c2O1,0,0.22152711,12923 -247489,COc1ccc(-c2cc(C(=O)N3CCCC(C(F)(F)F)C3)c3ccccc3n2)cc1,0,0.62292486,1859 -247497,COCCn1c(SCC(=O)NNC(=O)c2cc(Cl)ccc2OC)nnc1-c1ccncc1,0,0.21679737,13211 -247498,O=C(NCCOc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20364541,14011 -247534,CCC1CCCCN1C(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.17591876,16008 -247550,Cc1ccc(C(=O)CCC(=O)Nc2ncccc2C)cc1,0,0.27164552,10140 -247564,COc1cc(CC(=O)OCC(=O)NCc2ccc(C)cc2)cc(OC)c1OC,0,0.22328,12822 -247568,O=S(=O)(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(Cl)s1,0,0.39623755,5758 -247570,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.23764144,11932 -247577,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.29605517,9026 -247603,CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)NC(C)(C)C1=O,0,0.11956754,20237 -247608,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.057963286,23256 -247617,O=C(COC(=O)CNS(=O)(=O)c1cccc(F)c1)NCCc1ccccc1,0,0.04904009,23409 -247657,Cc1cc(C)c(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.12287475,19990 -247665,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cnc2ccccc2c1=O,0,0.13611557,19076 -247681,CC(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1,0,0.20338753,14030 -247686,COc1cccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.16368766,16884 -247687,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)s1,0,0.2495236,11285 -247703,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1Br,0,0.2410411,11754 -247726,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C1CCS(=O)(=O)C1,0,0.1393645,18814 -247729,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.09626595,21757 -247739,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)c1,0,0.16895904,16514 -247743,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C(C)Oc1cccc(Cl)c1,0,0.084488936,22349 -247748,COc1ccc(N2CCN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.43125588,4913 -247751,CC(OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09394887,21865 -247752,O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10136295,21447 -247758,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccccc1OC(F)F,0,0.19382602,14715 -247768,Cn1c(CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2071157,13785 -247771,CCN(C(=O)COC(=O)COc1ccc(Cl)c(C)c1)C1CCS(=O)(=O)C1,0,0.053947963,23344 -247786,CC1CN(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC(C)O1,0,0.30681193,8605 -247800,COc1cc(OC)c(C(=O)OCC(=O)NCC2CCCCC2)cc1OC,0,0.11176173,20760 -247813,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4Cl)cc3c2C1,0,0.45962346,4314 -247817,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07975623,22593 -247829,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F,0,0.13481082,19174 -247835,Cc1ccc(C)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.14558467,18298 -247845,O=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1,0,0.22530645,12679 -247866,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)CC2)c1,0,0.2713821,10153 -247875,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.16271454,16954 -247877,NC(=O)C1CCCN(C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)C1,0,0.31501165,8304 -247886,CCc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.10257289,21364 -247890,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1sccc1-c1ccccc1,0,0.31959102,8116 -247908,CC1(C)Cc2cccc(OCC(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2O1,0,0.32157376,8040 -247913,N#Cc1cccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.11302175,20683 -247919,CCC1(CC)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O,0,0.072118856,22849 -247926,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.06381998,23116 -247930,Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1C,0,0.17570287,16021 -247932,COc1ccc(NC(=O)CN(C)C(=O)CSc2ccc(Br)cc2)cc1,0,0.18479607,15374 -247936,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1,0,0.09230335,21958 -247948,COc1ccc(NC(=O)CN(C)CC(=O)NC(=O)NC2CCCCC2)cc1,0,0.11316082,20674 -247953,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1,0,0.14071393,18714 -247955,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.0921133,21970 -247958,COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-],0,0.39506745,5798 -247959,CCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.09757499,21686 -247962,CCCCn1c(N)c(N(CCC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.12563142,19832 -247968,COc1ccc(OC)c(S(=O)(=O)NCC(=O)NC2CCCc3ccccc32)c1,0,0.19776131,14431 -247971,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.20606513,13852 -247989,COc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1OC,0,0.26981473,10246 -247995,CSCc1c(C(=O)Nc2ccccc2N2CCOCC2)oc2ccccc12,0,0.6043528,2082 -248000,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,0,0.090951994,22025 -248016,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.342512,7333 -248031,COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)NC1CC1,0,0.10291516,21346 -248037,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.30233636,8771 -248047,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc4ccccc34)C2)cc1,0,0.16422462,16842 -248054,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C,0,0.26644814,10407 -248056,O=C(CCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.13488613,19172 -248071,Cc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.117499724,20388 -248095,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.1814287,15642 -248098,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.16254579,16964 -248102,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(COc2ccccc2)o1,0,0.28111392,9669 -248113,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.12861145,19615 -248114,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1,0,0.28226426,9609 -248126,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)cc1OCC,0,0.08711776,22231 -248134,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCCCC2)cc1,0,0.1936876,14730 -248146,COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1OC,0,0.2538803,11030 -248155,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.0965333,21741 -248158,O=C(COC(=O)COc1ccc(Cl)cc1Br)NCCC1=CCCCC1,0,0.1101207,20881 -248170,CC(OC(=O)C1CSC2(C)CCC(=O)N12)C(=O)Nc1ccc(F)cc1,0,0.08245991,22460 -248175,COc1ccccc1-c1noc(COC(=O)c2ccc(Br)o2)n1,0,0.34363368,7304 -248188,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)c(C)c1,0,0.050848342,23386 -248191,COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC,0,0.19374616,14721 -248192,CCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.090786956,22039 -248214,O=S(=O)(c1ccc(NCCOc2ccccc2)nc1)N1CCCC1,0,0.26484483,10478 -248219,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.13830541,18898 -248235,COc1ccc(C(CNC(=O)C2CC(=O)N(Cc3ccccc3)C2)N2CCCC2)cc1,0,0.114369445,20597 -248242,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2)CC1,0,0.06711139,23024 -248253,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(CCc2ccccc2)C1,0,0.096385844,21754 -248261,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.10080114,21482 -248265,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2cc(C)ccc2C)sc(C(=O)N(C)C)c1C,0,0.39244598,5861 -248280,COCC(C)n1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O,0,0.20110193,14191 -248294,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccncc1,0,0.12585546,19817 -248297,CSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc(Cl)cc1,0,0.1535933,17695 -248307,CSCCC(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.09650867,21743 -248315,CN(Cc1ccccc1)C(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.3194677,8122 -248331,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23381425,12131 -248338,O=C(CCC(=O)c1ccc(Cl)s1)Nc1ncccc1O,0,0.31211713,8410 -248340,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1,0,0.22467369,12731 -248364,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.14208238,18602 -248367,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.12619704,19800 -248377,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCc3ccccc32)O1,0,0.3733787,6378 -248379,Cc1ccc(C)c(OCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.23618588,12016 -248383,CCN(CC)c1ccc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.15527818,17552 -248403,COc1cccc(CNC(=O)CCC(=O)N2CCOCC2)c1,0,0.0603401,23202 -248408,NC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.08229805,22470 -248412,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.13747802,18970 -248416,CSc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.44500884,4616 -248426,CS(=O)(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.13559407,19125 -248436,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3cc(F)ccc3o2)cc1,0,0.15240467,17792 -248448,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1,0,0.18059704,15700 -248456,CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C)on3)c(=O)c2c1C,0,0.23218895,12245 -248459,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCCc3ccccc32)O1,0,0.30171114,8794 -248477,CCN1C(=NCC2CC2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.23272769,12195 -248486,C[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5394251,2924 -248488,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.102912694,21347 -248489,CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O,0,0.6281625,1794 -248516,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.17370646,16173 -248528,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.22602622,12641 -248536,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.19853044,14372 -248541,CCN1C(=NCc2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.38821885,5974 -248565,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2ccccc2)N[C@H]1c1ccccc1,0,0.70765656,1080 -248567,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.1847174,15383 -248583,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.242344,11672 -248593,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.22535062,12673 -248602,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C,0,0.17332585,16197 -248615,CCN1C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.54452336,2852 -248625,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.2265727,12606 -248639,C[C@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5388644,2933 -248657,COc1ccc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)cc1SC1CCCCC1,1,0.9390513,34 -248658,Cc1cccc(N2C(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)c1,0,0.5433619,2867 -248660,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.317277,8206 -248678,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)c1ccc(F)cc1,0,0.2759645,9918 -248679,O=C(Nc1cc(-c2ccccc2)nn1-c1c(Cl)cccc1Cl)c1ccc(F)cc1,1,0.735247,871 -248702,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12,1,0.82601935,329 -248717,Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)cn2)cc1,0,0.29496306,9073 -248719,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.14397939,18436 -248725,Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1,0,0.40369874,5541 -248735,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.23324355,12169 -248740,CCOC(=O)c1c(C)[nH]c(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)c1C,0,0.3563616,6912 -248743,NC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.3853507,6050 -248749,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F,0,0.08032687,22563 -248750,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1,0,0.12140217,20109 -248751,COCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2836452,9536 -248758,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccc(F)cc3s2)no1,0,0.3337339,7635 -248775,CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.1416041,18641 -248799,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.16753429,16622 -248806,CC1CC(C)CN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C1,0,0.35400417,7002 -248861,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09217584,21967 -248865,O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ncccc1O,0,0.28975236,9272 -248875,O=C(NNC(=O)c1cc(Br)ccc1O)c1csc(N2CCOCC2)n1,0,0.31164214,8423 -248898,CCC[C@@H]1Cc2ccccc2N1C(C)=O,0,0.2300654,12395 -248902,CSc1ccc(CCCCCCOC(=O)C(C)(C)C)cc1,0,0.30174765,8793 -248905,CC[C@@H](CCC=C(C)C)C(=O)N(Cc1ccccc1)c1ccccc1,0,0.41808793,5195 -248917,O=C1N(c2ccccc2C(F)(F)F)O[C@@]1(c1ccccc1)C1CCCC1,1,0.68760306,1229 -248922,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1,1,0.5684275,2532 -248927,CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(C)c1,0,0.3252669,7902 -248929,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)c1,0,0.4074586,5449 -248941,Cc1ccccc1-c1cc(C(=O)O)n(CC2CC(c3cccnc3)=NO2)n1,0,0.2526091,11098 -248958,Cc1cc(Cn2nc(-c3ccccc3C)cc2C(=O)O)on1,0,0.13582803,19101 -248986,CN(C)S(=O)(=O)n1cnc([C@@H]2[C@H]3C(=O)OC[C@@H]3C[C@@]23N=CN(Cc2ccccc2)C3=O)c1,0,0.12089634,20135 -248995,O=C(O)c1ccc(CNCc2cc(Cl)ccc2O)cc1,0,0.31318545,8372 -249014,COCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.071404055,22882 -249037,CC(C)n1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.4472147,4588 -249062,C#CC(C)(C)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC,0,0.1527502,17762 -249072,CCc1ccccc1NC(=O)c1onc(C)c1Cl,0,0.28188142,9631 -249080,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.19216178,14854 -249084,Cc1cc(N2CCOCC2)nc2cc(O)ccc12,0,0.48966405,3767 -249131,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.24125384,11739 -249147,Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.27335426,10045 -249158,CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.5157627,3290 -249167,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2,0,0.21723732,13177 -249170,CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.25606373,10928 -249177,CC(c1ccccc1)C(CC(=O)O)C(=O)NC1CCCCC1,0,0.08453424,22344 -249188,COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)cc1C,0,0.13753797,18965 -249199,COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1OC,0,0.3406522,7390 -249225,COc1ccccc1CNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.1866679,15226 -249233,CC1(C)NC(=O)N(CC(O)COc2cccc(F)c2)C1=O,0,0.15727846,17391 -249241,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2C)CC1,0,0.15785544,17342 -249247,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C,0,0.20545562,13891 -249251,CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N,0,0.39670604,5745 -249264,CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.270316,10214 -249296,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCc3ccco3)c(C)n2n1,0,0.6134692,1975 -249304,COc1ccccc1NC(=O)N(C1CCCC1)C1CCN(C(C)=O)CC1,0,0.055451084,23321 -249380,Cc1cc(Nc2ccccc2F)n2ncnc2n1,0,0.13273318,19319 -249397,CCCc1cc(C(=O)NCc2ccccc2)no1,0,0.24160762,11722 -249403,N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1,0,0.37637782,6297 -249415,CC1CCCN(S(=O)(=O)c2coc(C(N)=O)c2)C1,0,0.1638319,16874 -249430,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3)cc2)CC1,0,0.41321766,5313 -249446,COc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.51548856,3298 -249469,Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1,0,0.58717436,2290 -249473,COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,0,0.23863456,11874 -249486,COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC,0,0.40870643,5425 -249488,CCCOc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.43444806,4841 -249537,Clc1ccc(Cc2nnc(-c3cccs3)o2)cc1,0,0.2676292,10351 -249540,COc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,0,0.29946932,8888 -249542,CCc1ccc(N2CC34C=CC(O3)C(C(=O)OC)C4C2=O)cc1,0,0.20076443,14218 -249553,CCC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.16073556,17108 -249559,COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1,0,0.8021495,446 -249573,CCOc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.14679939,18199 -249574,CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2,0,0.52112776,3208 -249581,COc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1,0,0.29158437,9191 -249585,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCOCC1,0,0.14842334,18084 -249586,CCOc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC,0,0.5043711,3487 -249589,CNC(=O)c1nnc(Cc2ccc(F)cc2)o1,0,0.13085009,19476 -249596,CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.2010641,14193 -249612,Cc1cccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)c1,0,0.28559437,9459 -249615,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCC1,0,0.13356236,19254 -249620,CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.07041462,22918 -249623,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cn1)C2=O,0,0.22921994,12448 -249624,COc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1,0,0.19314219,14781 -249626,CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.23178078,12270 -249634,CCc1cccc(C)c1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13930203,18820 -249648,Cc1cc(C)cc(OCC(O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.17045952,16414 -249649,CCC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.27093717,10183 -249654,Cc1cc(Nc2cccc(F)c2)n2nc(C)nc2n1,0,0.14609712,18255 -249662,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.073566936,22792 -249714,COc1cc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc(OC)c1OC,0,0.75885934,700 -249759,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N,0,0.28222772,9612 -249774,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(O)c1)N(c1ccccn1)C3=O,0,0.4780894,3971 -249790,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.17857495,15835 -249797,CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1,0,0.39683247,5741 -249798,CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21,0,0.56802255,2536 -249803,Cc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.18191287,15609 -249805,CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.41366804,5302 -249806,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C)c3)ccc21,0,0.17195265,16306 -249809,O=C1C2CCCN2C(c2cccnc2)N1c1cccc(Cl)c1,0,0.19146012,14896 -249818,CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,0,0.28865564,9318 -249840,CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.19110861,14917 -249860,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.1688649,16522 -249899,CC(=O)c1c(C)[nH]c(C(=O)N2c3ccccc3CC2C)c1C,0,0.44019926,4715 -249924,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1,0,0.08150942,22500 -249925,CCN1CCN(C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1,0,0.28565818,9454 -249930,COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.28228092,9608 -249962,CCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.17422405,16129 -249979,COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.4644853,4214 -249982,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(OC(C)C)c1,0,0.44475925,4622 -249987,Cc1ccc(C)c(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1,1,0.4117071,5346 -250026,CCOc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1,0,0.10272236,21353 -250059,CCCc1cc(C(=O)Nc2ccccc2SC)no1,0,0.28204277,9621 -250074,CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.14923078,18022 -250083,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2CCN(C)CC2)c1O,0,0.45129687,4481 -250084,COc1cc(OC)c(Nc2cc(C)nc3nc(C)nn23)cc1Cl,0,0.2457624,11500 -250085,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1,0,0.18585986,15297 -250086,CC(C)CNC(=O)c1noc2c1CCCC2,0,0.12847598,19627 -250091,CC(=O)OC1c2ccccc2C(=O)N1c1ccccc1C,0,0.27941653,9757 -250092,COc1ccc2oc(C(=O)CCC(=O)O)c(N)c2c1,0,0.20056793,14230 -250103,COc1ccccc1N1CCN(c2cc(C)nc3nc(C)nn23)CC1,0,0.20271994,14078 -250119,CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1,0,0.25642744,10909 -250149,Cc1cc(Nc2ccccc2F)n2nc(C)nc2n1,0,0.08463607,22341 -250189,O=C(c1cc(-c2ccccc2O)on1)N1CCCC1,0,0.22961424,12423 -250190,Cn1c(CNc2ccccc2O)nc2ccccc21,0,0.403656,5544 -250195,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(F)cc1)N2,0,0.09562703,21791 -250212,O=C(C1CC1)N1CCN=C1SCc1cccc(F)c1,0,0.15895312,17252 -250221,CCOC(=O)N1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1,0,0.19534764,14595 -250229,CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC,0,0.19925228,14329 -250237,O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NCc1cccs1,0,0.12619525,19801 -250275,COc1ccccc1-n1c(SC)nc(O)cc1=O,0,0.35670897,6900 -250285,Cc1ccc(N2OC3C(=O)NC(=O)C3C2c2ccco2)cc1,0,0.2954805,9051 -250314,Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1,0,0.21993545,13026 -250322,Cc1cc(Nc2ccc(F)cc2C)n2ncnc2n1,0,0.15548052,17538 -250356,COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1OC,0,0.56515306,2564 -250363,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C)CC1,0,0.11964301,20231 -250410,Cc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.13952665,18804 -250414,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.57412916,2467 -250423,COc1ccccc1OCC(O)CN1C(=O)NC(C)(C)C1=O,0,0.11750752,20385 -250435,CCOc1ccc(C2CC(c3ccc(CC)cc3)n3nc(N)nc3N2)cc1,0,0.12788986,19676 -250451,Cc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1F,0,0.17563516,16026 -250460,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1,0,0.3448359,7264 -250471,COc1c(Cl)cc(-c2noc(C)c2C(=O)NC(C)C)cc1Cl,0,0.36747187,6546 -250479,Clc1ccccc1-c1nnc2sc(C3COc4ccccc4O3)nn12,0,0.5658682,2556 -250498,O=C1OC(Nc2ccc(Br)cc2F)c2ccccc21,0,0.62080246,1884 -250526,COC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.1688663,16521 -250558,COCCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.08500461,22322 -250560,COc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1,0,0.46480706,4210 -250565,COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC,0,0.5147955,3313 -250569,CC1=C(C(=O)OC(C)C)C(c2ccccn2)n2ncnc2N1,0,0.23190072,12261 -250571,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1,0,0.49368647,3693 -250573,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1,0,0.1120526,20747 -250585,O=C(CC1Oc2ccccc2NC1=O)NCCc1ccccc1,0,0.11813743,20345 -250613,Fc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.18350837,15488 -250614,Cc1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1,1,0.82599676,330 -250617,COc1ccc(NC(=O)c2cc3ccccn3n2)cc1,0,0.2869817,9401 -250631,CCOc1c(OC)cccc1C1CC(=O)Nc2cc(OC)c(OC)cc21,0,0.60707015,2055 -250638,Cc1ccc2[nH]c(=O)c(-c3noc(C(C)C)n3)cc2c1,0,0.48572576,3845 -250644,O=C(Nc1c(F)cc(F)cc1Br)c1cc(C2CC2)on1,0,0.29635003,9017 -250652,CC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O,0,0.22941437,12435 -250657,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1OC,0,0.120302685,20183 -250664,O=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2,0,0.17030004,16427 -250687,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2)c1C,0,0.51834947,3256 -250696,CNC(=O)CN1C(=O)CSc2ncccc21,0,0.103648685,21303 -250697,CCOc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.11291978,20690 -250700,CC1CCCCC1NC(=O)Cn1ncc2ccccc21,0,0.24357514,11609 -250712,Cc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.17011149,16441 -250714,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1,0,0.32699427,7840 -250719,CC1CCCCN1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.187707,15141 -250773,Cc1ccccc1CNc1nc(N)n(-c2ccccc2)n1,0,0.3810299,6167 -250784,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1,0,0.43754166,4776 -250794,Brc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.3844426,6072 -250797,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1,0,0.37604678,6308 -250800,CCOC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.08814686,22184 -250822,COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,0,0.063938886,23110 -250832,Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)c1,0,0.5149494,3308 -250843,CCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1,0,0.2520496,11137 -250867,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.20542493,13895 -250869,CC1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.115793996,20498 -250887,O=S(=O)(c1ccc(Br)cc1)N1CCn2c(nc3ccccc32)C1,0,0.4086927,5427 -250903,COCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.27562454,9934 -250916,Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2,1,0.683804,1259 -250959,C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.14810243,18108 -250963,COCCCN(C(=O)Nc1ccc(C)c(C)c1)C(C)c1ccccn1,0,0.16261037,16958 -250971,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)cc1,0,0.3349967,7601 -250975,O=C(c1cccc(F)c1)N1CCN=C1SCc1cccnc1,0,0.19783571,14426 -250980,CSCC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O,0,0.21634331,13245 -250996,O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.17558116,16032 -250997,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.14568532,18286 -251008,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1,0,0.17424959,16128 -251015,O=C(CSc1nnc2ccccn12)c1ccccc1,0,0.23958257,11828 -251039,CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2,0,0.69407064,1189 -251068,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1,0,0.24163379,11719 -251095,Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccc(CN3CCC(C)CC3)cc1)O2,0,0.32412255,7940 -251104,Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1,0,0.8253431,332 -251110,Cc1cccc(C)c1Nc1nc2ccccc2o1,0,0.5336404,3007 -251113,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.18968523,15015 -251121,COc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.59568423,2186 -251145,COc1ccc(CNCCNC(=O)c2nonc2N)cc1OC,0,0.15956694,17196 -251227,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,0,0.13260326,19329 -251256,CCOC(=O)N1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.051870752,23374 -251266,COc1ccccc1CNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.32675257,7845 -251268,CC(=O)c1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1,0,0.20889366,13683 -251283,CC(=O)N1CCC(N(CCCOC(C)C)C(=O)Nc2ccc(Cl)cc2)CC1,0,0.055684257,23311 -251294,CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1,0,0.1152005,20539 -251302,CC(C)(C)c1ccc(-c2cc(N)n[nH]2)cc1,0,0.49879888,3592 -251309,COc1cccc(C2CC(c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)c1,0,0.21410458,13361 -251352,CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.17578658,16014 -251363,O=C(O)CSc1cccc2cccnc12,0,0.3358536,7560 -251371,Cc1ccccc1CSc1nnc(C)c(=O)[nH]1,0,0.13837662,18891 -251396,CC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1C)c1ccccc1,0,0.20173125,14143 -251413,COCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.048516516,23417 -251439,CC1CCCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)C1,0,0.16378208,16878 -251443,O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.13474107,19179 -251475,CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,0,0.11696268,20421 -251492,CC(C)N1C(=O)CCC1C(=O)NCc1ccccc1Cl,0,0.11675587,20432 -251499,CC(=O)N1CCN=C1SCc1c(F)cccc1Cl,0,0.21098214,13543 -251504,CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(C)c1,0,0.3286242,7783 -251505,CC1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1cccnc1,0,0.11744708,20393 -251551,Cc1cc(C)n(-c2cc(N3CCOCC3)ncn2)n1,0,0.12371459,19945 -251566,CN1CCN(C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1,0,0.25242817,11110 -251589,CCOCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.10370561,21297 -251597,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCCCC3)o2)cc1,0,0.24106736,11751 -251613,Cc1cc2c(cc1C)NC(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2,0,0.5561248,2695 -251692,COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC,0,0.5257743,3129 -251699,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1,0,0.10774716,21035 -251725,COCCCNc1oc(-c2ccccc2F)nc1C#N,0,0.28299886,9570 -251755,Nc1nc2n(n1)C(c1c(F)cccc1Cl)CC(c1ccc(F)cc1)N2,0,0.14930366,18019 -251766,COC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.16015933,17156 -251769,COCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.1792015,15797 -251778,Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccnc1,0,0.1308559,19475 -251798,O=C(Nc1nccs1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.11980229,20216 -251815,COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2744295,9990 -251817,COCc1cc(=O)n2c(-c3ccc(C)cc3)n[nH]c2n1,0,0.31852776,8159 -251869,COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1OC,0,0.61533386,1950 -251927,Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(C)nc2n1,0,0.10538999,21179 -251941,COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl,0,0.47409937,4044 -251948,CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.13603811,19086 -251955,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(OC)c1,0,0.15649441,17461 -251958,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)cc1,0,0.04264096,23477 -251963,CCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.23511769,12062 -251968,CCCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.21080379,13555 -251971,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.14984527,17986 -251973,Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.6497247,1571 -251979,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CS(=O)(=O)c3ccccc3)cc2)c1C,0,0.25905654,10772 -251984,CCS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N,0,0.071551025,22875 -251989,CC(C)OCCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.27349317,10037 -251992,O=c1[nH]n(-c2ccccc2)c(=O)c2ccccc12,0,0.38800883,5980 -252022,COc1ccc(C(=O)c2oc3ccc(OC)cc3c2N)cc1,1,0.68815607,1223 -252036,COCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1,0,0.49872556,3594 -252078,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(Cc2ccccc2)CC1,0,0.3573075,6881 -252095,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1cccc2c1OCO2,0,0.57355917,2476 -252108,CCOc1ccc(-n2c(CC)nc3ccccc3c2=O)cc1,0,0.63644665,1706 -252111,O=C(O)CCC(=O)c1ccc2c(c1)OCCO2,0,0.24656805,11444 -252123,COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1,0,0.40743303,5450 -252140,CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,0,0.28263518,9587 -252142,COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)c1,0,0.3001171,8866 -252149,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1OC,0,0.16424827,16840 -252170,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br,0,0.12230776,20032 -252188,COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.24179368,11709 -252196,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.25716,10871 -252208,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1,0,0.1198908,20210 -252293,COCCCNC(=O)Cn1ncc2ccsc2c1=O,0,0.05859517,23247 -252302,CCOC(=O)c1cnc2c(C#N)c(C)nn2c1-c1ccccc1,0,0.5327501,3022 -252328,CCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1,0,0.112113684,20744 -252336,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.1306936,19486 -252338,CCCc1cc(C(=O)Nc2sc(C)c(CC)c2C#N)no1,0,0.60300887,2098 -252352,CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1,0,0.41305465,5317 -252414,O=C(Cc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.36884928,6503 -252415,COc1cc2c(c(OC)c1)C(c1ccncc1)CC(=O)N2,0,0.41246852,5325 -252422,CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.11257079,20719 -252429,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1,0,0.32743397,7828 -252472,CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1OCC,0,0.39021102,5922 -252476,COc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl,0,0.22108023,12948 -252480,O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O,0,0.46850646,4151 -252518,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,0,0.18779916,15130 -252560,CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)on2)cc1,0,0.31909657,8140 -252571,NC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.22262786,12859 -252590,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,0,0.71089405,1054 -252622,Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCC(C)C)Cc4ccco4)c3c2c1,0,0.104842894,21209 -252629,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cc(C)ccc2C)c1N,0,0.57279134,2486 -252644,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1,0,0.44251448,4671 -252676,COc1ccccc1C1N(c2cc(Cl)ccc2OC)C(=O)C2CCCN21,0,0.49683994,3632 -252694,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.42133582,5114 -252707,O=c1cc(-c2ccccc2Cl)c2c([nH]1)CCC2,0,0.5628106,2592 -252733,Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1,0,0.40747705,5448 -252734,C=CCNC(=O)c1cc(-c2ccccc2O)on1,0,0.25322488,11063 -252752,CCC(CC)C(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.30011764,8865 -252757,COc1ccc(-n2nc3c(c2NC(=O)Cc2cccc(C)c2)CS(=O)C3)cc1,0,0.34766355,7177 -252763,Cc1cccc(-n2ncc3c(N4CC(C)CC(C)C4)ncnc32)c1,0,0.5950736,2199 -252767,COC(=O)CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.52606714,3124 -252773,CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O,0,0.17297263,16226 -252783,Cn1c(NC(=O)c2cc(Cl)ccc2Cl)cc(=O)n(C)c1=O,0,0.30001876,8871 -252805,CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.19452463,14658 -252812,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(C)on1,0,0.10312161,21330 -252818,COc1cccc(C(c2sc3ncnn3c2O)N2CCc3ccccc3C2)c1,0,0.63514715,1719 -252830,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl,0,0.24027677,11785 -252831,O=C(CSc1ncnc2nc[nH]c12)c1ccc(Cl)cc1,0,0.4278468,4982 -252863,CCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)OC,0,0.20968652,13624 -252890,CC(=O)C(Sc1ccc2nnc(-c3ccc(C)cc3)n2n1)C(C)=O,0,0.15813664,17311 -252893,COc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1OC,0,0.0930473,21920 -252896,CCOC(=O)c1sc(NC(C)=O)cc1C,0,0.4476816,4574 -252899,Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.3956809,5778 -252906,Cc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.16755588,16619 -252927,COc1ccc(C)c2sc(=NC(=O)C(C)C)n(C)c12,0,0.36063308,6768 -252946,Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.15890993,17256 -252949,COC(=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1,0,0.71467674,1036 -252956,Cc1ccc2cc(CCNC(=O)C(C)(C)C)c(=O)[nH]c2c1,0,0.36678705,6571 -252959,COc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1OC,0,0.14625984,18242 -252968,Cc1cc2ccccc2n1CCNC(=O)C(C)C,0,0.16824396,16577 -252994,Cc1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C,0,0.0857757,22290 -253001,COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1OC,0,0.2761942,9905 -253005,Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12,0,0.15907761,17239 -253013,CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.48568633,3847 -253021,CCOC(=O)C1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1,0,0.13149181,19417 -253030,CC(C)CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24243747,11668 -253038,COc1cccc2c(=O)n(CC(=O)Nc3cccc(F)c3)ccc12,0,0.2520446,11139 -253043,Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12,0,0.63638365,1707 -253046,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.26977688,10247 -253049,CCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.14277555,18538 -253073,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CC(C)C)cc12,0,0.10103216,21468 -253089,CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1,0,0.13112518,19446 -253096,CCn1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SC(C)C2,0,0.18848573,15097 -253107,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.22849649,12490 -253108,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,0,0.08655603,22262 -253116,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1,0,0.32060167,8078 -253127,COC(=O)c1ccccc1NC(=O)c1cnc2sccn2c1=O,0,0.22880967,12481 -253138,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1,0,0.11289807,20691 -253152,CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.15911387,17232 -253153,CCOC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.20086464,14213 -253160,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.31792066,8175 -253182,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccco1,0,0.314031,8336 -253240,CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.34623238,7222 -253250,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.36610085,6589 -253253,Oc1c(C(c2cccs2)N2CCN(c3ccc(F)cc3)CC2)sc2ncnn12,0,0.27445683,9989 -253269,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc1OC,0,0.38770708,5989 -253343,CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.28658465,9411 -253347,CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,0,0.26363948,10539 -253384,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.7150618,1035 -253389,CCOCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.25268278,11092 -253390,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(C)ccc1C,0,0.103098065,21334 -253392,O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1,0,0.6494499,1573 -253397,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.1929921,14790 -253419,CC1Cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(C)c(=O)c2S1,0,0.19927792,14326 -253423,Cn1c(NC(=O)c2ccccc2C(F)(F)F)cc(=O)n(C)c1=O,0,0.32512704,7910 -253425,COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12,0,0.5068647,3445 -253428,CC(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.25176594,11153 -253430,COc1ccc(Cl)cc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.2379516,11918 -253453,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.22473033,12723 -253456,O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,0,0.18411806,15433 -253463,CCCn1cc(SCC(N)=O)c2ccccc21,0,0.21771395,13147 -253486,CCC(=O)Nc1nnc(-c2ccc(OC)cc2)o1,0,0.18776372,15137 -253500,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.41812134,5191 -253509,OC1CCN(c2ncnc3nc[nH]c23)CC1,0,0.2624715,10595 -253541,COc1ccccc1N1CCN(C(CNC(=O)C2CCCCC2)c2cccnc2)CC1,0,0.12157267,20101 -253572,CCCCCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.2326493,12203 -253575,O=C(c1ccco1)N1CCN(C(c2cccs2)c2sc3ncnn3c2O)CC1,0,0.19588076,14557 -253602,CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1,0,0.37087038,6450 -253609,CN(C)CCCNc1ncnc2c1cnn2-c1ccccc1,0,0.320441,8086 -253635,CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1,0,0.42572448,5026 -253638,COc1cccc(-n2c(SCC(N)=O)nnc2-c2c[nH]c3ccccc23)c1,0,0.20942701,13648 -253649,Cc1cccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.21108319,13533 -253652,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1,0,0.26116922,10656 -253676,CCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.4290117,4957 -253697,COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12,0,0.83622825,282 -253699,CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.1508999,17912 -253704,COc1ccc2cc(CCNC(=O)C(C)(C)C)c(=O)[nH]c2c1,0,0.28908885,9303 -253770,COCCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.28680664,9407 -253779,COc1ccc(CCNC(=O)c2cnc3scc(C)n3c2=O)cc1OC,0,0.1554566,17541 -253797,Cc1ccc(C)c(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1,0,0.40165234,5598 -253804,CCC(=O)Nc1nnc(-c2ccco2)o1,0,0.15701854,17415 -253819,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.31365523,8351 -253836,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.16091153,17093 -253839,O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1,0,0.14214578,18594 -253851,CC(=O)C(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(C)=O,0,0.15373021,17683 -253852,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCCCC1,0,0.2940654,9105 -253858,CC1CN(c2cc(=O)n(-c3ccccc3)c(=O)[nH]2)CC(C)O1,0,0.18368861,15470 -253869,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.41043013,5382 -253875,COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1,0,0.6168947,1923 -253917,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.22820944,12501 -253922,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,0,0.8460159,254 -253929,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)CC1,0,0.12788726,19677 -253948,CN(CCCC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14717905,18171 -253958,O=C(NCCc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2,0,0.22026668,13008 -253963,O=C(O)c1cccnc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.10933858,20917 -253974,COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.1414953,18653 -253982,CCOC(=O)CSC(CC)C(=O)Nc1nnc(CC)s1,0,0.13934061,18817 -253989,CC(=O)NCc1cn2c(C)csc2n1,0,0.17844647,15842 -253996,COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1,1,0.72095597,982 -253998,COc1ccc(C(c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC,0,0.3902452,5921 -254002,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.33322364,7647 -254012,CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1,0,0.31160265,8425 -254039,CCCCC(NC(C)=O)c1nc2ccccc2[nH]1,0,0.15415521,17650 -254044,COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2c1,0,0.20127308,14174 -254046,Nc1cc(N)cc(-c2nc3ccccc3o2)c1,0,0.44605926,4607 -254091,COCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14396971,18437 -254103,COc1ccc(-n2ncc3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)cc1,0,0.81408936,388 -254107,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)(C)C,0,0.3491954,7136 -254123,CCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.20009877,14274 -254127,CC1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.5348349,2982 -254128,Cn1cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c1=O,0,0.12648165,19780 -254131,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2)CC1,0,0.088445954,22162 -254137,COc1cccc(-c2csc(NC(=O)C3CC3)n2)c1,0,0.29014713,9246 -254143,COc1ccc(-c2nnc(NC(=O)C(C)C)s2)c(OC)c1,0,0.18773444,15139 -254147,Cc1cc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2cc1C,0,0.20770936,13745 -254170,CCc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)s1,0,0.3158593,8273 -254172,CCOCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16306092,16925 -254174,COCC(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.1187914,20288 -254195,CCC(=O)Nc1nc2c(OC)ccc(C)c2s1,0,0.35382393,7010 -254196,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)o1,0,0.34486988,7261 -254206,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C#N)C1,0,0.6715086,1371 -254231,CCCC(=O)NCCCc1nc2ccccc2[nH]1,0,0.13851978,18875 -254252,CCN1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.6445936,1624 -254268,COC(=O)CSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.41456175,5283 -254272,Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1,0,0.10870903,20954 -254288,Cc1csc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.3239247,7944 -254292,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1,0,0.24400946,11579 -254297,O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCC1,0,0.16867283,16538 -254305,Cc1c(NC(=O)c2ccco2)cccc1-c1nc2cccnc2s1,0,0.7845958,530 -254311,Cc1cccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.1908565,14938 -254344,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.14513023,18330 -254350,Cc1cccc(-n2ncc3c(N(CCO)CCO)ncnc32)c1,0,0.43075508,4920 -254365,C=CCn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21,0,0.18483256,15370 -254368,N#Cc1nc(-c2ccccc2Cl)oc1NCC1CCCO1,0,0.24971572,11272 -254372,Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)cc1,0,0.1949693,14620 -254401,COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.18498512,15362 -254406,Cc1csc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n12,0,0.34160465,7357 -254431,N#Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1,0,0.30860567,8533 -254439,CCC(=O)NCCn1c(C)cc2ccccc21,0,0.15984753,17180 -254443,NC(=O)c1ccsc1NC(=O)c1cccs1,0,0.21688023,13204 -254447,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.3731908,6385 -254448,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1,0,0.16995333,16453 -254467,CCCCn1c(=O)[nH]c2ccccc21,0,0.18382931,15459 -254474,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.43852592,4753 -254480,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1N,0,0.25622204,10919 -254484,CCc1nc(SCc2ccc(C(=O)OC)o2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2875398,9371 -254491,Cn1c(=O)c2c(SCC(N)=O)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.31536633,8289 -254498,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.21295941,13420 -254524,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.609077,2029 -254546,O=C(NCc1nc2ccccc2[nH]1)c1cccs1,0,0.22478381,12718 -254549,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,0,0.32848212,7788 -254550,CSc1nnc(NC(=O)C2CCCCC2)s1,0,0.14217089,18591 -254552,O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19687453,14481 -254573,COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1,0,0.28657654,9412 -254578,CCOC(=O)c1sc(NC(=O)C2CC2)nc1C,0,0.2377567,11925 -254592,COc1ccc2nnc(-c3ccccc3)n2n1,0,0.17171624,16323 -254593,CCOc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.3009817,8823 -254619,CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.41645706,5235 -254664,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1,0,0.37471843,6348 -254673,O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.2207362,12975 -254674,CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.12406568,19924 -254684,CCC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.3544581,6982 -254685,CCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.27846098,9805 -254720,CCOC(=O)CC(=O)Nc1c(C)cc(C)cc1C,0,0.11821881,20336 -254750,CCOCN(C(=O)Cn1c(CO)nc2ccccc21)c1c(C)cccc1CC,0,0.33458495,7612 -254754,CCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.5179563,3262 -254756,COc1ccc(CC2CCOC2=O)cc1,0,0.24649386,11453 -254789,O=C1C=C(NCC2CCCO2)CC(c2ccccc2)C1,0,0.25606227,10929 -254824,COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC,0,0.20305209,14053 -254830,CCCCCN=Cc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.3644175,6645 -254831,COc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.27510765,9959 -254859,OC12Oc3ccccc3C=C1N1CCC2CC1,0,0.35657433,6903 -254861,CCc1nccn1S(=O)(=O)c1cc(Br)ccc1OC,0,0.3076073,8575 -254870,CCOc1ccc(NC2=NC(C)(C)N=C(N)N2)cc1,0,0.27768162,9841 -254872,Cc1ccccc1OCC(=O)NCCC(=O)O,0,0.063648835,23120 -254879,COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1NC(C)=O,0,0.32802546,7810 -254892,O=C(NCc1ccncc1)c1ccc(Br)cc1,0,0.13344754,19264 -254896,CC(=O)c1ccc(OCC(O)COc2ccc(C(C)=O)cc2)cc1,0,0.24785404,11375 -254902,OC(C#CCN1CCCC1)c1ccccc1,0,0.28784776,9356 -254911,NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.128355,19636 -254943,CCOC(=O)C1=C(Nc2cccc(Cl)c2)OCC1=O,0,0.3306818,7728 -254948,CC(=O)CCc1c(C)c2cccc(C)c2[nH]c1=O,0,0.2471177,11410 -254957,CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C,0,0.30472538,8679 -254995,CCCCNC(=O)Nc1cc(C(=O)OC)ccc1C,0,0.10715163,21063 -254996,COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1,0,0.4445741,4627 -255002,CCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1,0,0.2082926,13714 -255011,COc1ccc(NC(=O)CSc2nnc(N)s2)cc1,0,0.15142187,17872 -255028,CCOc1nc(CC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.32157755,8039 -255029,Brc1ccc2nc3c(n2c1)CCCC3,0,0.30079204,8832 -255060,C=CCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.12777708,19691 -255102,COC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.13532443,19146 -255103,CCOC(=O)c1nnn(-c2nonc2N)c1CN(CC)CC,0,0.23800284,11915 -255154,COc1ccccc1/C=C1C(=N/O)/C2CCN/1CC2,0,0.44665024,4596 -255175,O=P(CO)(Cc1ccccc1)Cc1ccccc1,0,0.3040861,8702 -255177,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)c1,0,0.4913251,3737 -255191,CCCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.34504083,7257 -255206,CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1O,0,0.5375915,2946 -255221,Cc1cc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1,0,0.2891092,9301 -255250,COc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1,0,0.23200366,12257 -255255,O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C(F)(F)F,0,0.34724793,7196 -255267,CCCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.16592915,16733 -255271,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O)c1ccccc1,0,0.16818799,16582 -255295,Cc1ccc(-c2nc3ccccc3[nH]2)s1,0,0.54779685,2799 -255337,CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.3272308,7835 -255352,CCOC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.2846814,9498 -255401,Cc1ccc(OC(=O)C(F)(F)F)c2c1NCCC2,0,0.3568148,6898 -255417,CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(OC)cc12,0,0.5269477,3113 -255419,CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1,0,0.41540965,5266 -255438,COc1cccc(OCCCN2CCCCC2)c1,0,0.2741342,10006 -255452,CCOC(=O)c1c(C)c(C(=O)O)n(C)c1C,0,0.11473214,20567 -255469,COc1ccccc1C(=O)n1nc(C)cc1C,0,0.13607228,19081 -255481,CC/C(=C\C(=O)c1ccncc1)Nc1ccc(O)cc1,0,0.2516025,11161 -255482,Cc1ccc(CN(c2ccc(C(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1,0,0.18070962,15693 -255509,CCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1,0,0.13350418,19258 -255527,CC(C)(C)c1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.13931702,18818 -255538,Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C,0,0.13292745,19301 -255552,CCCCOC(=O)Nc1ccc(C(=O)OC)cc1,0,0.21432972,13356 -255556,C=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O,0,0.3826464,6116 -255570,O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1,0,0.097143956,21706 -255572,COc1ccc(OC)c(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.13627447,19064 -255604,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccc1C,0,0.41490874,5276 -255605,CCCCC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.11817243,20342 -255613,COc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,0,0.4902511,3760 -255618,COc1ccc(OC)c(N2C(=O)CC(C(C)c3ccccc3)C2=O)c1,0,0.34759328,7182 -255621,O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1,0,0.5149539,3307 -255655,CC(=O)c1cccc(NC(=O)c2ccncc2)c1,0,0.12737882,19720 -255658,CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.43894473,4742 -255659,COc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1,0,0.2603574,10690 -255661,COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1,0,0.43152025,4908 -255663,C=CCNS(=O)(=O)c1ccc2nsnc2c1,0,0.1876611,15145 -255671,CCSc1nnc(C)c2ccccc12,0,0.25239736,11117 -255674,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,0,0.18865786,15085 -255675,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13810544,18915 -255678,CCc1c(C)n([O-])c2c([n+]1=O)CCCCC2,0,0.26805338,10330 -255695,CCOc1ccc2c(c1)sc1nc(C(=O)OC)cc(=O)n12,0,0.38913283,5949 -255723,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCNCC1,0,0.30328155,8742 -255729,CC(=O)c1c(C)[nH]c(C)c1C(C)=O,0,0.250952,11194 -255731,C(=N/c1nc2ccccc2[nH]1)\c1cccs1,0,0.53063464,3051 -255775,O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO,0,0.3910493,5892 -255804,CCN=C(NCC)SC1CC(=O)N(c2cccc(OCC)c2)C1=O,0,0.22443816,12750 -255816,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.2396413,11819 -255824,COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,0,0.3970971,5739 -255847,CCn1c(-c2cccc(Cl)c2)n[nH]c1=S,0,0.2531479,11069 -255862,CCOC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.2535729,11048 -255870,O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccco1,0,0.5371268,2952 -255884,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O,0,0.31707197,8213 -255897,COC(=O)C(C)Sc1nnc(-c2ccncc2)o1,0,0.11890461,20273 -255902,COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1,0,0.37578663,6318 -255918,CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCOCCO,0,0.59429383,2210 -255925,COc1cc(SC)ccc1C(=O)N1CCCCCC1,0,0.09194212,21982 -255926,O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc2cccnc12,0,0.29516152,9063 -255935,CCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,0,0.59505564,2200 -255938,CN(C)/C=C1/C(=O)Nc2ccccc21,0,0.49790052,3609 -255943,COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.33802417,7493 -255951,C=CCn1c(SC(CCO)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.44858167,4545 -255961,O=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1,0,0.14029765,18744 -255989,CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC,0,0.22069567,12978 -256003,C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1,0,0.25049824,11225 -256011,Cc1ccc(-c2noc(-c3cccs3)n2)cc1,0,0.30536103,8654 -256012,Cc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)s1,0,0.24012579,11792 -256023,CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1,0,0.5883719,2279 -256032,COCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1,0,0.07174447,22865 -256033,COc1cccc(N2CCN(c3ncccn3)CC2)c1,0,0.26431724,10504 -256057,CC1(NC(=O)N2CCCCC2)CCS(=O)(=O)C1,0,0.10452189,21239 -256069,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,0,0.4238791,5053 -256094,COC(=O)c1c(NC(=O)c2ccco2)sc2c1C(C(=O)OC)CC2,0,0.31606978,8270 -256126,COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1,0,0.3408875,7381 -256134,COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.4276671,4986 -256152,C/C(CC(O)c1ccc2ccccc2n1)=N/O,0,0.32559592,7885 -256156,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.062166058,23156 -256227,CCN(CC)CCNC(=O)NC1CCCCC1,0,0.15767936,17360 -256229,COc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1,0,0.25667626,10893 -256324,CCC(=O)Nc1cc(C(=O)NCC2CCCN2CC)c(OC)cc1N(C)C,0,0.12183867,20076 -256334,CC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.35264915,7046 -256372,O=C(CCC1CCCC1)N1CCN(C(=O)COc2ccccc2)CC1,0,0.10498728,21200 -256378,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccn1,0,0.3077198,8569 -256390,Cc1oc(/N=C/c2ccccc2O)c(C#N)c1C,0,0.63455826,1730 -256394,CC1COC2C(O1)N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.29842764,8943 -256397,O=c1cc(-c2ccco2)oc2ccc(Cl)cc12,0,0.6330049,1742 -256400,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.4987181,3595 -256401,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)cc1,0,0.41552502,5260 -256410,CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2OC)CC1,0,0.32149276,8044 -256426,CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1,0,0.09427875,21847 -256429,COc1cccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1,0,0.24986382,11263 -256459,CN(C)CCCNC(=O)C1CCNCC1,0,0.15411517,17654 -256461,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.2104175,13578 -256467,CCOC(=O)Cc1csc(NC(=O)Cc2cccs2)n1,0,0.08668259,22258 -256469,CN1/C(=C\C(=O)C(F)F)C(C)(C)c2ccccc21,0,0.26183566,10620 -256516,O=C(Nc1ccc(Br)cc1F)c1ccncc1,0,0.20128806,14170 -256530,COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.21448864,13345 -256545,CCOC(=O)N1CCN(c2ccc(C(=O)CC)cc2F)CC1,0,0.18346316,15492 -256573,Cc1cccc(OCC(=O)N2CCC(c3ccccc3)C2)c1,0,0.15417498,17647 -256596,Cc1cc2ncn(C(=O)c3c(-c4ccccc4Cl)noc3C)c2cc1C,0,0.56118727,2614 -256608,N#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2,0,0.6970108,1170 -256610,CC(C)(NO)/C(=N/O)c1ccc(Br)cc1,0,0.34439105,7284 -256628,Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.35357302,7020 -256670,CCC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.19887191,14351 -256676,COc1cccc(NC(=O)N2CCOCC2)c1,0,0.088841155,22142 -256682,CC(=NCC1CCCO1)C1=C(O)CC(C)(C)CC1=O,0,0.13639697,19053 -256694,Cc1sc2nc(SCC(=O)NCCOCCO)n(C)c(=O)c2c1C,0,0.19085942,14936 -256696,COc1ccc(NC(=O)Nc2cc(C)ccn2)cc1,0,0.26354462,10544 -256708,O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.24534395,11527 -256721,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.11367269,20642 -256754,COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O,0,0.17300607,16224 -256755,Cc1cc2nsnc2c(S(=O)(=O)NCC(=O)O)c1C,0,0.16712317,16651 -256759,O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.16876386,16528 -256778,CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1,0,0.17439976,16112 -256781,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O,0,0.30218455,8779 -256786,C=CCNC(=O)CCCOc1cccc(C)c1,0,0.14261237,18554 -256805,Cc1ccc(C(=O)NCCCCNC(=O)c2ccc(C)o2)o1,0,0.19892238,14346 -256854,CCc1cccc(C)c1NC(=O)CCCC(=O)O,0,0.10777729,21032 -256862,CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.22297691,12836 -256879,COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC,0,0.20110317,14190 -256894,O=C(Oc1ccc(Cl)cc1)N1CCCCC1,0,0.23090631,12330 -256896,CCCCS(=O)CC(COc1ccc(Cl)cc1)OC(=O)c1ccccc1,0,0.3291421,7769 -256921,CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C,0,0.2535252,11049 -256925,COc1ccc(S(=O)(=O)N2CC(C)N(S(=O)(=O)c3ccc(OC)cc3)CC2C)cc1,0,0.29899427,8912 -256942,Cc1cc(N(C)C)cc(C)[n+]1[O-],0,0.26831958,10319 -256955,CCCC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.11419916,20614 -256957,O=C(O)CCSc1nc2ccccc2n1CCOc1ccccc1,0,0.2063117,13838 -256971,CCC(C)NC(=O)C1CCN(C(=O)c2ccccc2)CC1,0,0.04592391,23441 -256977,C=CCc1cccc2cc(C(=O)N(C)C)c(=O)oc12,0,0.24050976,11777 -256984,Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O,0,0.4050429,5504 -257000,CCCCP(=O)(O)c1ccccc1,0,0.24098979,11758 -257005,CCOC(=O)CNC(=O)CSP(=S)(OCC)OCC,0,0.13345134,19263 -257013,O=C(O)c1cccc(CN2C(=O)CSC2=O)c1,0,0.09901329,21592 -257032,COc1ccc2c(c1)OC(O)(C(F)F)CC2=O,0,0.23586541,12028 -257043,CC(C)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.6058458,2067 -257051,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC,0,0.10264453,21357 -257052,Cc1cc(C)cc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.060430694,23199 -257056,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12567742,19827 -257059,COC(=O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)OC)cc1,0,0.13511105,19157 -257089,COc1ccc(OCC(O)CNCc2ccco2)cc1,0,0.28721917,9392 -257108,COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3,0,0.72510123,945 -257110,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccc1F,0,0.09756665,21688 -257139,COc1cc(OC)c(OC)cc1/C=N/n1c(C)nnc1C,0,0.33079028,7722 -257145,COc1ccc(-c2nnc(N)s2)cc1,0,0.17592034,16006 -257156,COc1ccc(C(C)=O)cc1CSc1nnc(C)s1,0,0.12911409,19574 -257163,CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O,0,0.2582448,10809 -257180,O=C(c1ccc(F)cc1)c1ccc(N2CCCC2)cc1,0,0.58019567,2384 -257191,COc1ccc(OC)c(C(C)NC=O)c1,0,0.1751751,16061 -257199,Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C,0,0.33551693,7575 -257203,COC(=O)c1ccc(N2C(=O)CC(SCCN)C2=O)cc1,0,0.1227745,20001 -257251,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.35914308,6814 -257258,CC(=O)NCC(=O)OCC(=O)c1ccc(C)cc1,0,0.12358882,19951 -257273,CN(C)c1ccc(C(=S)N2CCOCC2)cc1,0,0.15323551,17727 -257297,N#CC1(c2ccccc2)CCCN1C(=O)c1ccco1,0,0.30044073,8848 -257301,O=C(COc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,0,0.36428663,6659 -257308,Clc1cccc(-c2nnc(-c3ccccc3)o2)c1,1,0.33632368,7545 -257312,O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccco1,0,0.29071748,9219 -257320,Cc1cc(=O)n2ncnc2n1COCCO,0,0.15882397,17262 -257326,CCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1,0,0.16902204,16511 -257329,CCNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.1834968,15490 -257338,COc1ccc(C(=O)NCc2cccnc2)cc1OC,0,0.121757336,20084 -257348,CCC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.0757161,22725 -257359,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCCC1,0,0.6215533,1873 -257374,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl,0,0.3922486,5866 -257391,O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,0,0.16325255,16911 -257394,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1,0,0.38168117,6147 -257401,Cc1cc(C)nc(SCc2ccccc2C#N)n1,0,0.34465665,7270 -257407,Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1,0,0.7290734,912 -257440,COc1ccc(C)cc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O,0,0.16186325,17028 -257444,COc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0,0.35493535,6962 -257445,CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2,0,0.28827897,9336 -257459,COC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.10190416,21418 -257500,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)c(Cl)c1)c1ccco1,0,0.41031733,5384 -257501,Cn1c(O)c(C=NCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,0,0.16762982,16614 -257503,Cc1ccnc(-n2c(C)nc3ccccc3c2=O)c1,0,0.35110968,7088 -257504,COc1cccc2c1nc(C)c1cc(C)oc12,0,0.66626424,1425 -257511,O=C(c1ccc(F)cc1)c1cc2ccccc2o1,0,0.49316323,3705 -257540,O=C(/C=N/O)Nc1ccccc1C(=O)O,0,0.14359766,18471 -257551,CCOc1cccc(OCCCNCCCOC)c1,0,0.22279787,12849 -257577,CCN(CC)S(=O)(=O)CCP(=O)(O)CN1CCOCC1,0,0.15468325,17602 -257593,CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.48720324,3813 -257594,CC(=O)NCCOc1c(C)cc(S(N)(=O)=O)cc1C,0,0.18997085,14997 -257625,Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O,0,0.6159654,1937 -257633,Cc1cc(C)nc(SC(C)C(=O)O)n1,0,0.16544268,16766 -257635,CC(C)Cc1cc(-c2ccco2)c(C#N)c(N)n1,0,0.49171796,3728 -257648,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccco1,0,0.12668142,19764 -257649,CCOc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.13182054,19386 -257658,CCN=C(NCC)SC1CC(=O)N(c2ccccc2)C1=O,0,0.2103278,13584 -257669,Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21,0,0.5893636,2268 -257671,Cc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1,0,0.15743624,17383 -257687,NC(=O)CSCc1cccc(Br)c1,0,0.16279665,16948 -257701,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)nc(-c3ccccc3)n2)c1,0,0.83014804,311 -257726,Fc1ccc(CN2CCCCCCC2)c(F)c1,0,0.26902464,10290 -257728,Cc1cc(C(C)(C)C)ccc1OCCN(C)C,0,0.45413965,4413 -257742,O=C(C(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.1763386,15982 -257745,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCO)c(OC)c1,0,0.22298598,12834 -257753,Cc1ccc(OCc2nc(-c3ccccc3)no2)c(C)c1,0,0.40835974,5433 -257756,O=C(Nc1ccc2c(c1)OCO2)C1COc2ccccc2O1,0,0.24676766,11428 -257758,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.21561067,13301 -257768,C=CCc1ccccc1OCCCCN1CCCC1,0,0.23301943,12182 -257810,CC(Cc1c[nH]c2ccccc12)NC(=O)C1CCCNC1=O,0,0.10532093,21184 -257846,COc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1,0,0.47330734,4056 -257857,Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.11975035,20220 -257860,CC(C)c1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.14988983,17985 -257882,COC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.623337,1853 -257891,O=C1CCCCCC1C1(O)C(=O)Nc2ccccc21,0,0.26287416,10576 -257895,O=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1,0,0.13239314,19347 -257967,O=C(c1cccs1)N1CCc2ccccc21,0,0.27569145,9927 -257968,CN1C(=O)C(Cc2cccs2)C(=O)N(C)C1=O,0,0.20579755,13870 -257969,Cc1ccccc1OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F,0,0.15872853,17270 -257977,CCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1,0,0.17024918,16430 -257986,CC(C)(C)NC(=O)CSc1nccn1Cc1ccccc1,0,0.15055881,17939 -257987,CC(C)C12CN3CC(C(C)C)(CN(C1)C31C(=O)Nc3ccccc31)C2=O,0,0.37628773,6300 -258005,CC(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.23365676,12141 -258011,CP(=O)(Nc1ccccn1)Oc1ccccc1,0,0.20984916,13614 -258015,Cc1nn(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1Br,0,0.12289121,19989 -258021,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1,0,0.19814497,14400 -258028,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1,0,0.19795606,14415 -258031,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCOCC1,0,0.10975138,20895 -258046,CC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.18349557,15491 -258053,CSC1=C(C#N)C2(CCCCC2)C(C(=O)Nc2ccccc2)=C(C)N1,0,0.5574284,2675 -258087,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1,0,0.21166395,13487 -258110,C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1,0,0.2626217,10587 -258118,Cc1onc(-c2ccccc2)c1C(=O)N1CC(C)OC(C)C1,0,0.21997626,13025 -258137,O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.16931608,16489 -258148,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)n1,0,0.25580454,10935 -258162,CC(=NCCN1CCOCC1)C1=C(O)c2ccccc2C1=O,0,0.26338774,10551 -258170,CCOC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.061952796,23160 -258181,CCOc1ccc(C(=O)Nn2cnnc2)cc1,0,0.16064109,17115 -258183,COc1cc(Cl)c(S(=O)(=O)n2cnc(C)c2)cc1Cl,0,0.2970809,8984 -258192,O=C(O)C1CN2CCC1CC2,0,0.18217652,15589 -258199,CCOc1cccc(C=Nc2cc(C)cc(C)c2O)c1O,0,0.8040703,436 -258204,Cc1c(N=Cc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C,0,0.4846911,3863 -258211,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.28673458,9409 -258218,C/C(NCCN1CCOCC1)=C(\C#N)C(N)=O,0,0.10122279,21456 -258224,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc21,0,0.46250895,4251 -258226,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11325951,20667 -258251,CCOC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.29289708,9150 -258274,CCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1,0,0.121418305,20108 -258308,Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,0,0.20297904,14060 -258342,Clc1ccccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.30887607,8520 -258354,Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O,0,0.5806167,2376 -258361,O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1,0,0.40113512,5619 -258362,Cc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl,0,0.42322785,5065 -258363,CC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.19716635,14462 -258367,CC(=O)NC(C)(C)C1CC=C(C)/C(=N\O)C1,0,0.20518163,13906 -258371,CCOC(=O)C1C(c2cccc(Cl)c2Cl)NC(=O)NC1(O)C(F)(F)F,0,0.19316056,14778 -258388,C=CCn1cnc2scc(-c3ccccc3)c2c1=O,0,0.3836915,6090 -258389,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O,0,0.21588586,13286 -258390,CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.15308529,17743 -258427,CCCN1CCC(N(C)CCc2ccc(OC)c(OC)c2)CC1,0,0.19609712,14539 -258430,O=C(NCC1COc2ccccc2O1)c1ccco1,0,0.20051505,14233 -258447,CCCCCOC(=O)NCC(O)c1ccccc1,0,0.21286017,13424 -258450,CCCCCC(=O)Nc1cc(N(C)C)nc2ccccc12,0,0.2854263,9472 -258479,CC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.19429332,14677 -258503,Cc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C,0,0.29668322,9004 -258546,COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC,0,0.31949028,8120 -258572,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(C)c1OC,0,0.40370756,5540 -258583,O=C(CCN1CCc2ccccc2C1)Nc1ccccc1,0,0.3092393,8506 -258598,COc1c(Br)cc2c(C)c(C(=O)O)oc2c1Br,0,0.47057298,4110 -258609,N#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1,0,0.2858496,9448 -258612,c1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.32034037,8091 -258616,COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.1312139,19440 -258625,Cc1oc(/N=C/c2ccc(Cl)cc2)c(C#N)c1C,0,0.7222371,967 -258626,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.21328586,13407 -258652,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.22687225,12587 -258662,CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N,0,0.55788285,2664 -258663,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.22779289,12524 -258671,CC(C)COC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.22499494,12703 -258690,Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1,0,0.54888296,2785 -258712,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NC1CC1,0,0.15765728,17362 -258727,O=P(OCC(F)(F)C(F)F)(N1CCCCC1)N1CCCCC1,0,0.22038917,12999 -258733,CCCC(=C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1,0,0.17678756,15958 -258740,O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(F)cc1,0,0.28081518,9688 -258744,COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.24044049,11780 -258768,CNc1oc(C)nc1S(=O)(=O)c1ccccc1,0,0.24035211,11784 -258776,O=C(COc1ccccc1Cl)Nn1cnnc1,0,0.15207636,17815 -258841,CCOC(=O)C(NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(O)c1ccccc1,0,0.15614682,17491 -258855,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC2)s1,0,0.30938777,8498 -258873,O=C(c1ccccc1)c1cc(F)c(N2CCOCC2)cc1Cl,0,0.3311896,7714 -258876,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1,0,0.117722236,20374 -258896,Cn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.62736875,1803 -258913,COC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C(=O)OC)C(=O)N1,0,0.4833315,3888 -258920,CC(C)CSc1nc2ccccc2n1CC(N)=O,0,0.21736999,13170 -258924,COc1ccc(NC(=O)N2CCCc3ccccc32)cc1,0,0.3861563,6029 -258928,CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O,0,0.38594958,6038 -258967,CCOCCn1c(COc2ccccc2)nc2ccccc21,0,0.32196563,8021 -258977,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1,0,0.4963464,3642 -258994,O=C1CC(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.3809505,6172 -259022,COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16864425,16540 -259034,COCCNC(=O)CSc1ccc(C)cc1,0,0.10847379,20980 -259041,O=C1N=C(c2ccccc2)C(c2ccccc2)N1,0,0.29682317,8994 -259044,CCN(CC)CCN(CC)Cc1ccccc1Br,0,0.28431872,9511 -259047,O=c1cc(C(F)F)oc2c1ccc1ccccc12,0,0.7013375,1135 -259057,CC(NC(=O)Nc1ccccc1)c1ccccc1,0,0.25502953,10968 -259070,COc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.12234943,20030 -259076,Cc1ccc(S(=O)(=O)N(CCC#N)CCN2CCCC2)cc1,0,0.15635985,17472 -259094,CC(=O)NCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.062772036,23136 -259104,COc1cccc(C(=O)NCc2ccccc2OC)c1,0,0.18168394,15629 -259116,CC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,0,0.31446984,8323 -259149,Cc1nc2nc[nH]c2cc1Br,0,0.29372135,9118 -259165,COCCCNC(=O)c1cccc(C(=O)NCCCOC)c1,0,0.12779069,19689 -259166,CCOc1ccccc1NC(=O)CSc1ccccc1,0,0.24271935,11656 -259177,Cc1cc(-n2nc(C)cc2C)nc(NS(=O)(=O)c2ccccc2)n1,0,0.31736693,8201 -259198,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1,0,0.45678252,4360 -259222,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCOCC1,0,0.47041228,4113 -259243,Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)cc1,0,0.2578495,10833 -259244,CCOC(=O)COc1ccc2cc(C(=O)OCC)c(=O)oc2c1,0,0.2573315,10861 -259248,CC1CCN(C(=O)COc2ccccc2F)CC1,0,0.04517605,23450 -259262,COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.46804816,4156 -259277,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.29536712,9056 -259278,C=C(C)CSc1nc2c(cc1C#N)CCC2,0,0.44092432,4700 -259289,CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1,1,0.7280492,918 -259306,COCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.108428374,20983 -259313,CCN1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.18228994,15578 -259330,CCOC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.32585943,7880 -259344,CN(CP(=O)(O)CCc1ccccc1)S(C)(=O)=O,0,0.17562136,16029 -259349,CCOC(=O)c1c(-c2ccc(C)o2)csc1N,0,0.43756893,4773 -259352,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1,0,0.20934993,13654 -259359,COc1ccc(C(=O)/C=C(\N)C(F)(F)F)c(O)c1,0,0.46102372,4287 -259365,CC(NC(=O)c1ccccc1Cl)C(=O)O,0,0.1600479,17165 -259380,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20128398,14172 -259402,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1OC,0,0.2278658,12521 -259408,O=C(CCc1ccccc1)Nc1ccncc1,0,0.15900461,17246 -259414,COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N,0,0.55370253,2718 -259416,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1,0,0.3129164,8383 -259417,O=C(Nc1ccc(N2CCCCC2)cc1)c1cncc(Br)c1,0,0.42448464,5042 -259432,CCCCOCCCNC(=O)c1ccccc1OCC,0,0.21025813,13589 -259435,CCCc1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.12097919,20130 -259450,O=C(Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N1CCCCC1)N1CCCCC1,0,0.122783646,19997 -259453,CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.1534327,17710 -259465,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1,0,0.41913438,5168 -259478,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,0,0.28355414,9543 -259481,CC(=O)Nc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.16691425,16668 -259492,Cc1ccccc1N1C(=O)C(Cl)=C(N2CCCCCC2)C1=O,0,0.48786396,3803 -259530,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,0,0.13913374,18832 -259535,CCc1ccccc1NC(=O)c1cccs1,0,0.21683279,13206 -259545,O=S(=O)(NC1CCCCC1)c1ccc(Br)cc1,0,0.37685186,6286 -259560,COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C,1,0.47452095,4036 -259597,CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.121377125,20111 -259600,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC,0,0.18340895,15493 -259601,COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(OC)c1,0,0.42907655,4955 -259622,CCCCOCCCNC(=O)CN1C(=O)c2ccccc2C1=O,1,0.10529265,21186 -259633,COc1ccc(OC)c(N=C2C(=O)Nc3ccccc32)c1,0,0.6422303,1651 -259638,COC(=O)c1ccc(Cl)c(NC(=O)NC2CCCCC2)c1,0,0.16390865,16869 -259650,O=c1cc(NCCO)c2ccccc2o1,0,0.24442895,11562 -259656,CCCc1ccc(OCC(=O)O)cc1,0,0.16352947,16894 -259666,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1,0,0.12974551,19536 -259690,O=C(Nc1cccc(F)c1)Nc1ccccn1,0,0.20738794,13765 -259714,CCOC(=O)C(C(=O)OCC)C(C)C#CCN1CCCCC1,0,0.16321045,16914 -259729,Oc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1,0,0.46905482,4141 -259736,Cc1cccc(OCCSc2cc(C)nc(N)n2)c1,0,0.40293613,5559 -259749,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccnc1,0,0.20647024,13827 -259751,Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1,0,0.32040265,8088 -259752,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1OC,0,0.055566702,23318 -259756,Cc1cc(Cl)ccc1OCC(=O)N1CCN(C)CC1,0,0.23034768,12373 -259762,COc1ccc(C(=O)c2ccc(OC)c(N)c2)cc1N,0,0.53144026,3034 -259770,CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.23648891,11991 -259782,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O,0,0.28911155,9300 -259802,COc1ccc(OC)c(NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.32319254,7971 -259806,O=C(Oc1cccc2ccccc12)c1ccco1,0,0.3876363,5994 -259811,CCC1=NC(c2ccccc2OC)N(O)C1(C)C,0,0.2760015,9916 -259834,CCNC(=O)CCC(=O)Nc1cc(Cl)ccc1C,0,0.12782276,19682 -259841,O=C(NCc1ccco1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.12749352,19710 -259885,c1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.16163632,17051 -259887,CC(=O)c1ccc(OCC(C)C)c(CC(C(N)=O)C(N)=O)c1,0,0.1934368,14745 -259900,CC(C)c1ccc(OC(=O)NCCO)cc1,0,0.23379757,12134 -259905,CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.31842107,8163 -259922,CSc1nnc(-c2ccccc2)n1N,0,0.16788852,16600 -259926,C#CCOc1nc(OCC#C)nc(OCC#C)n1,0,0.22397545,12777 -259937,CCc1nnc(NC(=O)c2cccc(OC)c2)s1,0,0.19774696,14434 -259938,CCNc1nc(C)cc(COC)c1C#N,0,0.35982278,6793 -259950,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1,0,0.43261382,4877 -259965,COCCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.07341429,22801 -259985,O=C(NCc1ccncc1)c1ccc(Br)o1,0,0.13847989,18879 -259999,CCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.33171433,7695 -260002,OC(C#CCN1CCCCC1)c1ccccc1,0,0.31589553,8272 -260030,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C,0,0.22024697,13009 -260042,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.26624063,10416 -260048,CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1,1,0.55154973,2745 -260053,Cc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.22044253,12996 -260059,Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1,0,0.59639144,2174 -260070,O=C1C=C(c2ccc(O)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.71564174,1029 -260073,CCc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)o1,0,0.22451685,12742 -260081,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2,0,0.43054652,4925 -260093,O=C1C=C(c2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.6862423,1239 -260095,COc1ccc([C@H]2CC(=O)C=C(c3cccc(NC(C)=O)c3)C2)cc1,0,0.5173331,3273 -260109,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1,0,0.20746069,13756 -260123,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.10999378,20886 -260127,Cc1csc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)n1,1,0.5183391,3257 -260135,COc1ccc(OC)c(NC(=O)CSc2nc3[nH]c(=O)[nH]c(=O)c3s2)c1,0,0.23066792,12353 -260141,CCOc1ccc(NC(=O)COc2ccc(N3CC(C(N)=O)CC3=O)cc2)cc1,0,0.08053847,22551 -260181,O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.7472487,786 -260200,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.2582976,10808 -260207,O=C(O)c1cccc2sc3cc(Cl)ccc3c(=O)c12,0,0.2891123,9299 -260210,CC(C)C(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1,1,0.15584858,17517 -260222,Cc1cccc(OC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.27877846,9786 -260229,O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.3687621,6509 -260247,O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc(F)cc2)C1,0,0.7622925,678 -260255,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.16242091,16970 -260260,C/C(=N\Nc1ccccc1)c1cccs1,0,0.3643639,6649 -260272,Cc1cc2c(cc(C(=O)OCC(=O)NC3CCCCC3)n2C)o1,1,0.17356221,16181 -260276,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1,0,0.18357193,15478 -260287,Clc1ccc(-c2ccccc2)cn1,0,0.34367204,7302 -260301,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc2ccccc2c1,0,0.22408266,12772 -260303,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1,0,0.14545731,18308 -260307,COc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.14646815,18225 -260317,CC(C(=O)N1CCOCC1)c1ccccc1,0,0.09312386,21913 -260325,CC(=O)N1c2ccc(F)c(F)c2C[C@H]1C,0,0.19043887,14967 -260330,COc1ccc2ccc(C(C)(C(C)=O)C(=O)OC(C)C)cc2c1,0,0.41624776,5244 -260335,CC(=O)N/C(=C/c1ccccc1)c1ccccc1,0,0.36817884,6525 -260350,COc1ccc2ccn(C)c2c1,0,0.19658394,14497 -260356,C#CCCC(=O)c1ccccc1/C=[N+](\[O-])c1ccccc1,0,0.44629732,4602 -260374,[O-]/[N+](=C/c1ccccc1)c1ccccc1,0,0.45073947,4489 -260389,COC(=O)Cc1coc2cc(OC)ccc12,0,0.21859716,13091 -260397,CC(C)(C)C(CO)NC(=O)c1ccc[nH]1,0,0.12411463,19922 -260409,C=C(C)C[C@@]1(C(=O)OCC)C(=O)Oc2ccc3ccccc3c2N1C,0,0.23188627,12262 -260419,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.29742172,8973 -260422,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.21502551,13323 -260423,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.36985007,6483 -260432,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.2108849,13550 -260434,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)c1,0,0.15787469,17340 -260441,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.3066591,8610 -260443,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.50566995,3460 -260445,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.1517589,17842 -260448,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.25698417,10876 -260463,CCN(CC)C(=O)c1nc[nH]c1C(=O)O[C@@H](C)c1ccccc1,0,0.09873746,21613 -260494,CN(C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)C1CCCC1,0,0.18199643,15606 -260526,O=S(=O)(N(Cc1ccccc1)[C@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@H](CO)Cc1ccccc1,1,0.42986318,4940 -260527,COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@@H](CC(C)C)C(=O)OC,0,0.21273048,13428 -260534,COc1ccc(CN([C@H](C)CO)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)cc1,0,0.23830655,11887 -260539,O=S(=O)(NCc1ccccc1Br)c1ccccc1Br,0,0.25792903,10827 -260566,CN(c1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.2576057,10846 -260581,COc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1,0,0.3251511,7906 -260588,COc1ccc(SCCN2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1,0,0.12932278,19565 -260597,CC1(C)CCC(=O)N2CC[C@H]3c4cc5ccccc5nc4C[C@@H]1[C@H]32,0,0.39046514,5914 -260622,CC(C)(C)[C@H]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.5893858,2267 -260624,O=C1CC[C@H](O)CCN1CCSc1ccc(Br)cc1,0,0.2827893,9583 -260632,CC(=O)Nc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1,0,0.26395005,10523 -260639,CCOC(=O)N1CCC(NCCNC(=O)c2cccc(F)c2)CC1,0,0.079506986,22603 -260644,Cc1ccc(N)c(C)c1,0,0.30771968,8570 -260645,Cc1cc(C)cc(N)c1,0,0.22536321,12672 -260671,O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-],0,0.25044793,11228 -260673,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,0,0.2967843,8997 -260681,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.22622609,12631 -260682,c1ccc(SSc2ccccc2)cc1,0,0.40189615,5591 -260688,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0,0.18098141,15673 -260695,COCCn1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.23257676,12209 -260704,COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1,0,0.64341253,1641 -260730,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCn1ccnc1,1,0.28556326,9461 -260747,O=C(O)c1ccc(-c2ccccc2)[nH]1,0,0.16853072,16551 -260760,COc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.26496354,10474 -260761,CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccnc2)c1,0,0.19188699,14875 -260770,CN(C1CCCCC1)S(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.18143544,15641 -260779,CCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1,0,0.35057032,7099 -260805,Cc1cccc(C)c1NC(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.35913002,6815 -260812,COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1,0,0.14949286,18006 -260832,CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1,0,0.4734003,4054 -260833,Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c3ccccc32)cc1,0,0.27511376,9958 -260834,CCCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O,0,0.3888445,5952 -260863,Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C,0,0.1345106,19188 -260870,O=C(c1cccs1)N1CCN(C2CCCCC2)CC1,0,0.15772267,17354 -260903,Cc1nnc(NC(=O)Oc2ccccc2)s1,0,0.11931619,20247 -260928,CCOC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(F)cc1,0,0.17610617,15995 -260954,CC(C)(C)c1nc(CN2CCOCC2)ccc1O,0,0.22515087,12690 -260956,COc1cc(C)c(N)cc1C(C)C,0,0.47309178,4062 -261013,N#CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.15659969,17451 -261017,CCOC(=O)Nc1sc(=S)n(C)c1C,0,0.2748696,9964 -261018,CCOC(=O)C(C)Sc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.15908624,17237 -261025,CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.32541007,7896 -261050,COCCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.11193598,20750 -261098,COCCSc1nnc(-c2cccc(C#N)c2)n1C,0,0.13772278,18941 -261101,CCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC,0,0.26300648,10570 -261105,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.31889236,8147 -261136,CCCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.17463058,16095 -261143,CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.39455923,5810 -261154,Cc1nn(CC(=O)N(C)C)c(=O)c2ccccc12,0,0.1287512,19603 -261157,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1,0,0.19203295,14861 -261162,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O,0,0.3466794,7212 -261170,COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1,0,0.18966547,15017 -261171,O=C(c1ccccc1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.1327501,19317 -261214,NC(=O)Cn1cnc(-c2ccccc2)c1,0,0.22157575,12920 -261221,CCNc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.64874613,1583 -261256,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.1880754,15119 -261257,COC(=O)C1=C(C(C)=O)C(c2ccc(C)cc2)n2nnnc2N1,0,0.23258002,12207 -261276,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1,0,0.15071583,17928 -261286,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.27191094,10120 -261287,C=CCN1C(=O)CN=C1Nc1cc(C)ccc1C,0,0.16421689,16844 -261306,COC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.14968291,17996 -261325,COc1ccc(-c2[nH]nc3oc(=O)cc(C)c23)cc1,0,0.46185568,4268 -261364,CCOC(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.1623437,16978 -261368,Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1,0,0.16058056,17119 -261388,CCCCSc1nn[nH]n1,0,0.12763709,19703 -261389,C=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC,0,0.10319204,21325 -261400,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.5417412,2895 -261407,O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.1865069,15242 -261410,COC1(OC)C(=N/O)/C(=N\O)CCC1O,1,0.20807219,13725 -261432,Cc1ccnc(-n2c(-c3ccco3)nc3ccccc3c2=O)c1,0,0.52074736,3217 -261448,CCOc1ccccc1NC(=O)Cn1c(C)cc(COC)c(C#N)c1=O,0,0.3695558,6490 -261454,Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1,0,0.076233275,22706 -261469,COCCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.04650555,23434 -261473,COc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1,0,0.18976796,15009 -261487,CNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.14144234,18655 -261513,COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1,0,0.7889188,509 -261520,COc1nc(Nc2cccc(C(F)(F)F)c2)nc(OC)n1,0,0.3853069,6052 -261523,Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1,0,0.17728592,15919 -261534,O=C(O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.15511574,17568 -261547,CC1=C(C(N)=O)C(c2ccc(Cl)cc2)NC(=O)N1,0,0.28988323,9262 -261549,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)s1,0,0.15119556,17890 -261555,COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.10598791,21143 -261561,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.45019656,4505 -261576,Cc1cccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.15249151,17786 -261582,COc1ccc(C2CC(c3ccccc3Cl)Nc3ncnn32)cc1OC,0,0.15850754,17287 -261584,CC(C(=O)N1c2ccc(F)cc2CCC1C)N1C(=O)c2ccccc2C1=O,0,0.22895847,12471 -261593,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1,0,0.12759706,19706 -261600,COc1ccccc1OCCn1c(C(C)O)nc2ccccc21,0,0.35294917,7039 -261628,CCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1,0,0.1567131,17440 -261633,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccoc1C,0,0.18595977,15288 -261637,CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.19161555,14886 -261654,Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)s1,0,0.10842798,20984 -261691,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccncc2)n1,0,0.7004784,1144 -261700,CCN=C1SC(CC(=O)NC(N)=O)C(=O)N1CC,0,0.12994741,19527 -261711,CCOc1cc(C2CC(=O)Nc3cc(C)c(C)cc32)ccc1O,0,0.77502453,588 -261712,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2,0,0.42081818,5133 -261715,Cc1ccc(C(=O)O)c(C(=O)Nc2nc(C)cs2)c1,0,0.12808278,19657 -261724,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)s1,0,0.24798645,11366 -261751,COC(=O)C1C(O)=C(C=NC2CCCCC2)C(=O)CC1(C)C,0,0.22440426,12752 -261770,COC(=O)Cn1c(C)c(C(C)=O)c(C(C)=O)c1C,0,0.20050193,14235 -261773,CCCCC(CC)C(=O)Nc1ccc(Cl)cn1,0,0.22560892,12664 -261778,COc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccccc3OC)C2)c1,0,0.121898524,20070 -261779,CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1,0,0.14333947,18491 -261790,CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)O,0,0.21913351,13055 -261791,Oc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1,0,0.37488016,6342 -261850,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.18585725,15298 -261855,COCc1nc2ccccc2n1Cc1ccccc1,0,0.31766886,8183 -261862,CCSc1nnc(-c2cccs2)o1,0,0.20057173,14229 -261864,CCNc1nc(-c2ccc(Cl)cc2)cs1,0,0.44087705,4702 -261896,CCOC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.28297836,9574 -261899,CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccccc21,0,0.16542032,16767 -261901,Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC(C)C)CC2)n1,0,0.30838585,8541 -261902,CCc1ccccc1NC(=O)Cn1nnc(-c2cccs2)n1,0,0.18058136,15702 -261939,CC(CN1CCCCC1)OC(=O)Cc1ccc(Cl)cc1,0,0.27847585,9804 -261945,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1,0,0.186495,15243 -261948,CCOc1ccc(C(=O)NCc2ccncc2)cc1,0,0.15296713,17751 -261959,CCOc1ccccc1N1CCN(CC(=O)Nc2nnc(CC)s2)CC1,0,0.2913557,9202 -261968,CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(C)cc32)C(C#N)=C(N)O1,0,0.38859802,5959 -261997,Cc1nnc(SCCc2ccccc2)[nH]c1=O,0,0.13561341,19122 -262041,Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1,0,0.28969207,9275 -262049,O=C(O)c1cc(-c2ccccc2Cl)n[nH]1,0,0.118939005,20268 -262054,CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.25985348,10719 -262074,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.13593115,19094 -262090,CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1,1,0.3848314,6062 -262091,COCCN(Cc1cc2cccc(C)c2n2nnnc12)C(=O)C(F)(F)F,0,0.23311259,12178 -262102,CCC(=O)N(Cc1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.5605156,2624 -262103,CC1CCN(c2ccc(C(=O)NCc3cccs3)cn2)CC1,0,0.30562928,8641 -262111,COc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3OC)CC2)c1,0,0.09042959,22057 -262126,COCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.32019863,8098 -262153,COc1ccccc1-c1nc(NC(C)=O)n[nH]1,0,0.18745719,15168 -262168,CCN(CC)S(=O)(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.20491831,13926 -262183,CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1,0,0.29840386,8944 -262186,CCOc1ccc(Nc2nc(Cc3nnc(SCC(N)=O)o3)cs2)cc1,0,0.32850087,7787 -262219,CCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1,0,0.4021082,5587 -262222,C/C=C/Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.41149074,5349 -262238,c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12,0,0.69997555,1147 -262255,CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.27198544,10117 -262264,CC(C(=O)NCc1ccccc1)N1C(=O)CN(C)C(=O)c2ccccc21,0,0.15587719,17516 -262269,COc1cccc(NC(=O)N2CCCC2C(=O)NCC(C)C)c1,0,0.14474577,18366 -262271,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1,0,0.15474166,17599 -262316,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.23223652,12241 -262345,CCc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1,0,0.43883434,4744 -262348,CCOc1ccc(N2C(=O)CSC23CCCCC3)cc1,0,0.32080737,8068 -262359,Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2,0,0.42405868,5050 -262361,Cc1cnc(C)c(N2CCC(C(=O)NC(C)c3cccs3)CC2)n1,0,0.163831,16875 -262370,Cc1cc(C)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1,0,0.28004798,9725 -262387,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C)s3)C2)n1,0,0.1187183,20300 -262399,Clc1cccc(NCc2nnc(SCc3ccccc3)o2)c1,0,0.2756878,9929 -262419,CCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.19150048,14893 -262431,Cc1csc(N(C)C(=O)CSc2nnc(COc3ccccc3C)o2)n1,0,0.19782439,14427 -262437,CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.35888413,6825 -262457,COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1C,0,0.13086547,19472 -262460,CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.11917297,20257 -262470,O=C(c1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.21392044,13376 -262478,CCC(c1nnnn1C(C)C)N1CCN(C2CCCC2)CC1,0,0.14175937,18629 -262486,CC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.10917164,20928 -262497,COC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.14390434,18446 -262507,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.118088014,20348 -262530,CCCS(=O)(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15817966,17305 -262533,CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1,0,0.26383403,10530 -262537,O=C(Nc1cccc(Cl)c1Cl)C1CCN(c2ncccn2)CC1,0,0.32496592,7914 -262545,CCCC(c1nnnn1CCc1ccccc1)N1CCN(C2CCCC2)CC1,0,0.15604837,17503 -262560,COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC,0,0.4976876,3614 -262566,COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1,0,0.37544274,6326 -262570,COC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)c1,0,0.16414154,16849 -262571,CCC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C,0,0.13940032,18811 -262593,CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cnccn1,0,0.40807423,5436 -262596,CCN1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1,0,0.11716022,20408 -262600,CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.33017442,7744 -262607,C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.21104833,13539 -262611,CC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.109520696,20903 -262624,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(=O)O,0,0.13496326,19166 -262641,CCc1nccn1S(=O)(=O)c1ccc2ccc(C)cc2c1,0,0.47357285,4050 -262646,CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.26706573,10380 -262649,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)c1,0,0.14325391,18497 -262658,C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.4857828,3841 -262666,O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1,0,0.19969392,14297 -262673,Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1,0,0.08301172,22423 -262683,COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.13757332,18958 -262694,Cc1cc(C)n(-c2cccc(Cl)c2)c(=O)c1C#N,0,0.53542477,2975 -262699,CCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13202989,19363 -262706,C=CCC(C#Cc1ccccc1)N(C)C,0,0.27458203,9982 -262712,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1,0,0.25291187,11078 -262749,CCCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1,0,0.41684413,5222 -262751,C=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,0,0.45557055,4384 -262764,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.21620114,13259 -262767,C=CCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C,0,0.16313204,16920 -262770,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,0,0.25385106,11032 -262788,NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.20882349,13684 -262789,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.2863773,9421 -262801,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1,0,0.48105597,3921 -262808,O=C(COC(=O)c1cnccn1)c1ccccc1,0,0.16145663,17062 -262813,CC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1,0,0.2481671,11355 -262828,CC(C)(C)c1nnc(NC(=O)C2CCN(c3ncccn3)CC2)s1,0,0.23290055,12188 -262851,Cc1cc2c(=O)n(NC(N)=O)c(C)nc2s1,0,0.24144231,11731 -262860,Cc1cccc(-c2nnc(SCC#N)n2-c2cccc(Cl)c2)c1,0,0.43857658,4750 -262898,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3C)CC2)c1,0,0.15339985,17712 -262902,CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1,0,0.15788887,17337 -262922,Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(=O)[nH]c12,0,0.37579975,6317 -262930,O=C(Nc1cccc(O)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.24432729,11570 -262954,CCC(=O)OC1CSc2nc3ccccc3n2C1,0,0.18652518,15240 -262967,CCc1cc2c(NCCC(=O)O)ncnc2s1,0,0.2643806,10501 -262974,CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3[nH]2)c1,0,0.3658776,6594 -262976,O=C(O)CCCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.13959159,18798 -263022,Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12,0,0.59667844,2168 -263023,CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1,0,0.15450582,17616 -263043,COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC,0,0.5229432,3180 -263055,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(C)c1,0,0.24875088,11333 -263065,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1,0,0.4625445,4250 -263066,Cc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1,0,0.4045097,5517 -263076,CCNCCNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.2824758,9595 -263089,CCC(C)(C)n1nnnc1C(CC(C)C)N1CCC(C(N)=O)CC1,0,0.14394838,18440 -263094,CCCSc1nsc(SCCC)c1C(N)=O,0,0.18940403,15040 -263099,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O,0,0.11166413,20769 -263103,CC1=CC(C)(C)Nc2cc(C)c(C)cc21,0,0.44765055,4576 -263113,c1ccc2oc(N3CCNCC3)nc2c1,0,0.26790288,10335 -263123,COc1cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc(OC)c1OC,0,0.7390008,845 -263126,Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1,0,0.36664796,6577 -263127,COCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C,0,0.23141356,12301 -263148,CN(C(=O)c1cccnc1)c1nnc(-c2cnccn2)s1,0,0.29860124,8928 -263154,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.2696652,10256 -263174,Cc1cc2ccc(C)c(C)c2nc1SCC#N,0,0.7623218,676 -263175,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1Cl,0,0.1275397,19708 -263178,Fc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.40050563,5637 -263179,Cc1ccc(CC(=O)Nc2nncs2)cc1,0,0.17893703,15808 -263187,Cc1ccc(C)c(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)c1,0,0.11245048,20725 -263189,CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC2CCCCC2)CC1,0,0.103220105,21322 -263209,CCCCC(CC)C(=O)NCc1ccccc1OC,0,0.14447658,18392 -263214,CC(C)COc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.29298854,9144 -263217,O=C(NCc1ccc(F)cc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1,0,0.10232273,21389 -263250,CN(C)CCOC(=O)C1(c2ccccc2)CCOCC1,0,0.17912209,15800 -263254,COc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.32818937,7803 -263258,Cc1cc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)ccc1-n1cnnn1,0,0.4791451,3954 -263262,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.34460285,7275 -263268,O=C(CSc1nnc(COc2cccc3cccnc23)o1)c1ccc(F)cc1,0,0.6993704,1154 -263323,CC(C)n1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.26675582,10393 -263325,CC(C)C(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14105542,18686 -263327,COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1,0,0.0909139,22029 -263334,Cc1cc(OCC(=O)O)c2cccc(C)c2n1,0,0.325953,7873 -263369,COc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33847177,7480 -263378,COc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1,0,0.19856615,14370 -263398,Cc1cc2ncn(CC(O)COc3cccc(C(=O)O)c3)c2cc1C,0,0.20281652,14070 -263402,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O,0,0.18660022,15236 -263407,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.4529397,4440 -263416,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.12289448,19988 -263417,Cc1ccc(N(C(C)C(=O)N2CCCCC2)S(C)(=O)=O)cc1C,0,0.14575478,18278 -263423,CCc1nnc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)s1,0,0.3951713,5793 -263434,O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.23771666,11929 -263477,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F,0,0.19223398,14848 -263501,CC(C)CNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.09903211,21590 -263511,Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.19411243,14700 -263527,O=C(c1ccccc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.23205823,12254 -263538,CCOCC(=O)Nc1nnc(C)s1,0,0.080800205,22537 -263539,Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCCc2ccccc2)n(C)c1=O,0,0.26482508,10479 -263580,Cc1ccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.40709597,5459 -263603,CCn1c(SCCC(=O)O)nnc1-c1cccnc1,0,0.114916645,20555 -263604,COc1ccc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)cc1OC,0,0.5385575,2941 -263626,CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3F)CC2)C1,0,0.38322157,6104 -263658,CCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.10730895,21057 -263670,CN(C)CCCOC(=O)c1cc2ccccc2o1,0,0.17208207,16297 -263681,O=C(Nc1ccccc1)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.21533851,13311 -263687,COc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,0,0.28898853,9308 -263692,COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.07953413,22601 -263699,CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.2485677,11337 -263711,Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1,0,0.26907822,10283 -263717,O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1cccc(O)c1,0,0.17290795,16233 -263744,CC1(C)CC(NC(=O)CCc2ccccc2)CC(C)(C)N1,0,0.1262191,19798 -263752,CCCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.6553212,1520 -263766,CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.36099234,6757 -263807,Cc1cccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.14001745,18767 -263812,COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.2536464,11044 -263819,Cc1c(C(=O)Nc2ccc(-n3cnnn3)cc2)oc2ccccc12,0,0.4053601,5496 -263824,Cc1ccc(CNc2ccc(N3CCOCC3)cc2)s1,0,0.38394412,6085 -263835,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1,0,0.1005181,21497 -263841,Clc1ccccc1Nc1c2c(nc3ncnn13)CCC2,0,0.41811076,5194 -263847,CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.13917129,18828 -263879,COCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.13667572,19034 -263885,CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C,0,0.2580829,10817 -263890,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccc(C)cc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.08933462,22113 -263898,Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1,0,0.37575653,6321 -263901,CC(=O)NC1CC2CCC(C1)N2Cc1ccc(C)cc1,0,0.20160499,14152 -263905,Cc1cccc(NC(=O)c2cccs2)n1,0,0.2073786,13766 -263926,COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1,0,0.5407213,2905 -263944,N#CCCCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.32835612,7791 -263949,CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1,0,0.14726137,18163 -263963,CCc1nnc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)s1,0,0.19307752,14785 -263970,N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2,0,0.4876529,3807 -263974,O=C(c1cn(CC(=O)N2CCCCC2)c2ccccc12)C1CC1,0,0.107930735,21016 -263994,COCc1nc2ccccc2n1CCOc1ccccc1OC,0,0.29218382,9170 -263995,CC1CCCC(C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.15991072,17177 -264000,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccco1,0,0.48580948,3838 -264008,CC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1,0,0.2656218,10444 -264012,CCOC(=O)c1cc2sccc2n1Cc1ccccc1,0,0.49741432,3619 -264014,Nc1cc(N)nc(SCCN2CCCCC2)n1,0,0.19888614,14350 -264023,Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.5794347,2399 -264028,COc1ccc(-n2nnnc2-c2cccc(OC)c2)cc1,1,0.43480524,4830 -264051,COc1ccc2sc(C)nc2c1NC(C)=O,0,0.2870041,9400 -264060,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nncs2)c1,0,0.19372469,14724 -264085,c1ccc(CCn2nnnc2CN2CCN(C3CCCC3)CC2)cc1,0,0.21096139,13545 -264094,CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N,0,0.1938219,14716 -264105,Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N2CCOCC2)c1,0,0.1754777,16039 -264106,Nc1nnc(-c2ccncc2)s1,0,0.14226271,18581 -264112,CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.21707797,13184 -264123,COc1ccccc1NC1SC(=O)N(c2ccccc2)C1=O,0,0.37261054,6400 -264137,CCCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.16279955,16946 -264141,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.14390631,18444 -264157,COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1,0,0.26282433,10578 -264167,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3cccnc3)o2)c1,0,0.2100407,13603 -264173,CCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1,0,0.23811114,11902 -264201,COC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.16988665,16457 -264207,COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1,0,0.32360086,7955 -264208,Cc1cnc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1,0,0.37979314,6201 -264210,COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1,0,0.39472905,5807 -264225,CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O,0,0.30336002,8737 -264231,CC(C)n1nnnc1SCC(=O)NCc1cccs1,0,0.104255594,21258 -264241,COc1ccccc1NC(=O)N(CCN(C)C)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.24647318,11457 -264245,COc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.2846587,9499 -264250,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.14848737,18077 -264261,Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.27091485,10184 -264274,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCCC2)no1,0,0.1817483,15626 -264279,COc1ccc(OC)c(-n2nnnc2SCC(=O)NCCc2ccccc2)c1,1,0.16749611,16625 -264291,CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.34772846,7175 -264293,Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccccc1,0,0.065768905,23057 -264317,CCCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCCC,0,0.28328252,9559 -264319,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.269071,10284 -264341,CCN(CC)CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.32669047,7849 -264342,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.12481643,19874 -264348,CCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1,0,0.16372141,16881 -264362,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1,0,0.14370558,18465 -264375,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.16687901,16671 -264380,CCC(C)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1,0,0.08085909,22532 -264419,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1,0,0.07049742,22913 -264436,CCc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1CC,0,0.15794547,17327 -264437,Cc1ccc(NC(=O)N2CCC(C(=O)NCC(C)C)CC2)cc1,0,0.093010895,21923 -264444,COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.12636617,19786 -264450,COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1,0,0.300848,8829 -264452,NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.09738683,21695 -264457,S=c1[nH]nc(COc2ccc(Cl)cc2)o1,0,0.20413676,13980 -264468,COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1,0,0.22528234,12681 -264483,COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1,0,0.24628977,11468 -264486,CCCn1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21,0,0.21826422,13115 -264511,CSc1nnc(-c2ccc(O)cc2)n1C,0,0.18874234,15077 -264520,Nc1ccnn1C1CCNCC1,0,0.16184162,17031 -264526,Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12,0,0.33284372,7660 -264575,Cc1c(N=Cc2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.73424447,880 -264583,Cn1c(COc2ccccc2)nnc1SCCN1CCOCC1,0,0.13620047,19069 -264597,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(F)c1,0,0.41050982,5375 -264604,Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.17409061,16139 -264606,O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.16483961,16805 -264647,CCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13748361,18969 -264652,Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1,0,0.2325781,12208 -264674,COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1,0,0.24741437,11395 -264688,Cc1cnc(C)c(N2CCC(C(=O)NCc3cccs3)CC2)n1,0,0.21678351,13212 -264693,CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1cc(C)on1,1,0.48941788,3771 -264697,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1C,0,0.1917915,14879 -264700,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)nc2)c1,0,0.32672262,7847 -264714,Cc1cccc(NC(=O)Cn2nnc(-c3cccs3)n2)c1C,0,0.21162951,13490 -264722,CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,0,0.13126488,19433 -264743,CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2611723,10655 -264755,Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1,0,0.37136862,6442 -264762,CCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2ccccc21,0,0.43726403,4778 -264768,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1,0,0.22875673,12482 -264793,O=C(O)COCC(=O)Nc1ccc2c(c1)CCC2,0,0.06843484,22982 -264807,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.24472134,11553 -264874,COC(=O)CC1=C(C(=O)OC)C(c2cccs2)C(C#N)=C(N)O1,0,0.28130594,9658 -264897,COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.2905497,9226 -264910,CCN1C2=NCCCN2c2ccccc21,0,0.24720247,11406 -264948,Cc1cc(C)nc(N2CCCC(C(=O)O)C2)n1,0,0.17288326,16237 -264952,CC(C)CC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.15460792,17607 -264961,Cc1oc(C)c(C(N)=O)c1C(N)=O,0,0.2465273,11451 -264987,CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCOCC1,0,0.17314692,16213 -264990,Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12,0,0.23183633,12265 -265021,Cc1cccc(N(CC(N)=O)C2SC(=O)N(c3ccccc3)C2=O)c1,0,0.25791955,10828 -265048,O=C(Nc1ccccc1C(F)(F)F)c1cccnc1,0,0.16040348,17134 -265058,COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC,0,0.08890015,22136 -265069,C=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1,0,0.16346526,16898 -265077,CN(C)c1cc[n+](Cc2ccccc2)cc1,0,0.26203203,10610 -265101,O=C(Nc1ccccc1)Nc1cccc2cccnc12,0,0.47073603,4107 -265102,Cc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1,0,0.13177717,19392 -265111,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1,0,0.11366839,20643 -265114,O=C(O)CSc1ccc2ccccc2n1,0,0.21949135,13042 -265136,O=C(c1ccco1)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.18044133,15717 -265186,Cc1nnc(NC(=O)C2CCCO2)s1,0,0.108318806,20994 -265187,CC1(O)c2ccccc2C(=O)N1Cc1ccccc1,0,0.33107325,7716 -265195,Cc1cccc(OCc2n[nH]c(=S)o2)c1,0,0.157799,17347 -265200,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccc1,0,0.23643692,11994 -265216,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1,0,0.10728241,21061 -265226,CC(C)n1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21,0,0.28197023,9624 -265237,O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCCC1,0,0.13149746,19416 -265248,O=C(NCc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.18740517,15175 -265249,CCC(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1,0,0.18995109,14999 -265277,O=C(OC(C(=O)NCC1CCCO1)c1ccccc1F)c1ccco1,0,0.063218445,23126 -265280,CC(Oc1ccccc1)C(=O)NCc1cccnc1,0,0.13757421,18957 -265304,CCCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,0,0.20718399,13784 -265308,COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1,0,0.3307576,7723 -265314,C=CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17254889,16263 -265320,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.08950472,22104 -265323,CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21,0,0.3347988,7608 -265331,CCC(C)(C)n1nnnc1CN1CCSCC1,0,0.22202377,12891 -265341,COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.1646082,16819 -265357,COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.21832243,13110 -265359,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)c1,0,0.17556316,16034 -265360,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccnc1,0,0.1331184,19286 -265364,COC(=O)Oc1nsnc1N1CCOCC1,0,0.13579501,19102 -265366,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.067740105,23002 -265369,Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O,0,0.17165993,16330 -265392,Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.2215456,12921 -265452,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1C,0,0.15977919,17184 -265459,Nc1nc(NC(=O)CCCC(=O)O)nn1-c1ccccc1,0,0.068694994,22975 -265495,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccco1,0,0.24903132,11318 -265499,Cc1ccc(Cn2c(Sc3ncccn3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.35151374,7073 -265513,COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1,1,0.8258894,331 -265548,COc1ccc(NC(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.32077855,8071 -265558,CCCCCCSc1ncc(C#N)c(N)n1,0,0.43035877,4929 -265591,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1,0,0.16703711,16656 -265595,CCSc1nnc(-c2ccc(OC)cc2)o1,0,0.24103233,11756 -265614,Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1,0,0.7583719,706 -265652,CCOC(=O)c1c(C)oc2ccc(OCC(N)=O)cc12,0,0.28752503,9374 -265655,Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCS1,0,0.13895755,18846 -265708,CCOCCCNC(=O)C1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.11685362,20426 -265750,O=C(NC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.1363975,19052 -265759,COc1cccc(-n2nnnc2SCC(=O)NCCc2ccccc2)c1,0,0.15268643,17770 -265764,Cc1ccc(C)c(NC(=O)C2CC(=O)N(C(C)C)C2)c1,0,0.17299931,16225 -265766,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.15816155,17307 -265768,CCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.25218835,11130 -265788,CCNC(=O)c1nc[nH]c1C(=O)NCC,0,0.16749501,16626 -265797,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)c1,0,0.17472173,16083 -265814,OCCSc1nncn1/N=C/c1c[nH]c2ccccc12,0,0.3312387,7712 -265825,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.4624809,4254 -265828,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1,0,0.26743302,10361 -265844,Cc1nc2ccc(N)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.58090204,2373 -265856,CCOCCCNC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.124398135,19904 -265858,O=C(CCN1CCCCCC1)Nc1ccc(F)cc1,0,0.22080335,12968 -265859,C=CCc1ccccc1OCC(CN1CCCCC1)OC(C)=O,0,0.2494189,11295 -265870,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)C1CCCC1,0,0.14914812,18029 -265881,CCOc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.13723285,18988 -265882,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1,0,0.10931641,20918 -265930,Cc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.42754117,4989 -265931,COC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.25938004,10745 -265949,CCn1c(N)c(C(N)=O)sc1=S,0,0.21078391,13556 -265954,O=S(=O)(c1ccc(F)c2ccccc12)N1CCCCC1,0,0.2876256,9365 -265956,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1ccccc1F,0,0.07039098,22920 -265957,O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21,0,0.26385275,10528 -265966,Cc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2C)c1,0,0.3634684,6682 -265986,CCCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21,0,0.13389768,19231 -266026,Cc1cccc(OCC(=O)Nc2cc(C)c(C)cc2O)c1,0,0.35032037,7107 -266041,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCO)n(C)c1=O,0,0.17486806,16073 -266085,CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.27885792,9781 -266123,CN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2)C1=O,0,0.32188228,8025 -266150,N=C1C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCO,0,0.5137015,3333 -266182,N#CCCCSc1nnc(-c2ccccn2)o1,0,0.15210839,17813 -266199,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.22166367,12915 -266200,CCOc1ccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.21039055,13580 -266211,COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.27412337,10007 -266297,O=C(CCCOc1ccccc1)Nc1nncs1,0,0.17038015,16423 -266303,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.2037894,14000 -266318,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1,0,0.22689052,12584 -266357,COC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,0,0.10257621,21363 -266379,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18057524,15703 -266393,COc1ccc2[nH]c(=O)c(CN(C(C)=O)c3cccc(C)c3)cc2c1,0,0.22637524,12620 -266401,CCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1,0,0.11252082,20720 -266424,CCCOc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.14915664,18028 -266436,COc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.36030865,6777 -266440,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1,0,0.206636,13820 -266455,CN1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CC4)CC1,0,0.20811695,13722 -266460,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21,0,0.17418255,16133 -266468,COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(=O)[nH]c2c1,0,0.31326467,8369 -266471,CC(=O)Nc1ccc(-c2ccccc2)s1,0,0.33826306,7488 -266504,CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1,0,0.3937289,5825 -266533,Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1,0,0.13674028,19030 -266546,CCOc1ccccc1Nc1ncnc2ccccc12,0,0.5729612,2484 -266557,CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S,0,0.39503422,5799 -266570,Cc1ccc(-n2c3c(cc(C(=O)O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.12718906,19736 -266572,COCc1cc(=O)n2c(-c3ccccc3OC)n[nH]c2n1,0,0.3433212,7313 -266576,O=C(OC(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1,0,0.079886414,22586 -266636,CCOc1ccc(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)cc1,0,0.18818586,15115 -266649,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.12654044,19776 -266664,COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.09810938,21657 -266665,O=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.27525756,9948 -266667,COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1,0,0.10208482,21404 -266687,CCCS(=O)(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.09649781,21744 -266703,CCCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1,0,0.18551086,15326 -266704,COC(=O)CSc1cc(C)nc(NC(C)=O)n1,0,0.114955835,20554 -266712,CCn1c(=N)n(CCO)c2ccccc21,0,0.24288172,11645 -266718,C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.48184127,3907 -266720,CC(=O)c1c(C)n(-c2ccc(N(C)C)cc2)c2ccc(OCC(N)=O)cc12,0,0.4893672,3773 -266735,COc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1,0,0.3594612,6805 -266738,C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21106832,13534 -266744,COc1ccc(C(=O)COC(=O)Cn2nnc3ccccc32)cc1Br,0,0.16188282,17024 -266756,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.18026872,15726 -266767,CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C,0,0.72987926,904 -266769,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)C,0,0.38701046,6009 -266787,CCCCOCC(O)Cn1c(C)nc2ccccc21,0,0.16029227,17144 -266789,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(N)=O,0,0.102507405,21373 -266791,O=C(CCn1nnc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.19400616,14708 -266794,Nc1nonc1C(=O)NCCNC(=O)c1ccccc1F,0,0.14308213,18512 -266797,O=C(O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.09749832,21692 -266803,CCCCn1nnnc1SCC(=O)Nc1ccc(C)cc1,0,0.16438308,16833 -266812,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1,0,0.21160035,13492 -266832,CCCCN1CCC(C#N)(Nc2ccccc2)CC1,0,0.29739004,8974 -266845,COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.17723481,15922 -266847,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.24333113,11623 -266895,CCC1Oc2ccccc2N(CC(=O)Nc2ccccc2OC)C1=O,0,0.14307384,18514 -266917,COCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.14736196,18152 -266921,COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.13054462,19493 -266931,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.13756938,18960 -266996,COc1ccccc1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.10349752,21312 -266999,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1,0,0.09357538,21886 -267008,NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1,0,0.059529666,23224 -267015,Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1,0,0.4496775,4516 -267017,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.16412334,16853 -267018,Cc1cc(C)nc(SCCC(=O)N(C)C)n1,0,0.1446506,18380 -267026,Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.15310834,17737 -267032,Cc1cc(C)n(CC(=O)O)n1,0,0.10311361,21331 -267047,Fc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.46592417,4188 -267050,COc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC,0,0.23379855,12133 -267093,C=CCNC(=O)CN1CCC(O)(c2ccc(F)cc2)CC1,0,0.16254896,16962 -267102,CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2OC)cc1,0,0.41512382,5269 -267116,CCc1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.21692707,13199 -267134,COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)c1,0,0.27564073,9931 -267137,O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.38086012,6178 -267143,CC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1,0,0.24537346,11523 -267156,CCSc1nc(-c2ccc(OC)cc2)ccc1C#N,0,0.6727192,1361 -267197,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1,0,0.10648932,21103 -267200,CN(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.11008174,20884 -267227,COc1ccc(Cl)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.25549197,10951 -267231,CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N,0,0.17819163,15852 -267241,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.1187805,20291 -267249,COc1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.100313514,21515 -267250,COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1,0,0.21490464,13328 -267295,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1,0,0.19388513,14712 -267317,O=C(COc1ccc(F)cc1)NC1CC1,0,0.12884308,19594 -267342,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,0,0.41963232,5154 -267349,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(OC(C)C)c1,0,0.53036755,3055 -267371,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1,0,0.15260251,17777 -267411,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)n1,0,0.2110503,13538 -267420,COC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.27942416,9756 -267430,C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.43768528,4771 -267446,CCN(CC)C(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1,0,0.09312441,21912 -267447,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.078505136,22640 -267463,CCN(CC)C(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.06418632,23102 -267471,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.53045046,3052 -267477,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.41203827,5334 -267512,OCC#CCSc1nnc(-c2cccc3ccccc23)o1,0,0.33097875,7718 -267527,Cc1csc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1,0,0.691336,1204 -267540,COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCOC1,0,0.8290188,319 -267547,Cc1cc(F)cc(C)c1Cn1cnc2c(cnn2C(C)(C)C)c1=O,0,0.49020353,3761 -267579,Cn1nnnc1Sc1ncnc2scc(-c3ccccc3C(F)(F)F)c12,0,0.9123446,58 -267582,Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Br)c12,0,0.8820402,131 -267592,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccco3)C2=O)cc1,0,0.36475885,6627 -267641,C=CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1,0,0.221673,12913 -267655,CC(C)CC(=O)N1CC=CC[C@@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]1Cc1ccccc1,0,0.52317923,3177 -267659,COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.16274014,16951 -267660,COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.18914014,15055 -267677,Cc1ccc(CN2Cc3cccc4c3[C@@H](CC2=O)[C@H](O)[C@H](O)C4)cc1,0,0.44757834,4580 -267706,CC(C)(O)C#Cc1c(C=O)[nH]c2ccccc12,0,0.49259967,3714 -267721,COc1ccc2cc(CCOC3CCCCO3)ncc2c1,0,0.2892705,9296 -267726,Fc1ccccc1-c1cc2ncccc2cn1,0,0.4183492,5184 -267736,COc1cc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc(OC)c1,0,0.6788291,1299 -267758,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1,0,0.7301837,900 -267764,O=C(O)c1cccc(-c2noc(-c3cccc(Cl)c3)n2)c1,0,0.19486786,14627 -267772,COc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1,0,0.46682125,4173 -267776,CC(=O)NC(C)c1cc(Cl)c2ccccc2c1O,0,0.4555091,4386 -267784,CC(=O)NC(c1cccs1)c1cc(F)c2cccnc2c1O,0,0.53988916,2918 -267788,Nc1cccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)c1,0,0.85368323,228 -267789,C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21,0,0.7480782,781 -267799,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)c1,0,0.87452364,151 -267822,Fc1ccccc1-c1nc(-c2ccc(-c3nn[nH]n3)cc2)no1,0,0.25374046,11038 -267845,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5cc[nH]c5c4)cc23)cc1,0,0.78243285,543 -267860,COc1ccc2sc(-c3ccccc3OC)c(C#CC(C)(C)O)c2c1,0,0.80616134,428 -267909,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccccc2C(=O)O)c1,0,0.61951613,1895 -267916,COc1cccc(-c2ncc3ccccc3c2COC(=O)CCCC(=O)O)c1,0,0.500384,3562 -267937,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.8980798,89 -267977,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)c1,0,0.7223727,965 -268019,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.5056867,3459 -268026,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)CCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.5700525,2510 -268028,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.6302076,1775 -268065,C[C@@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.32208645,8013 -268067,C[C@H]1NC(=O)[C@@]2(C)[C@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.32208645,8014 -268095,CCCCCCCCn1sccc1=O,1,0.5651182,2566 -268107,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.17153811,16341 -268117,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.19926289,14328 -268118,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.18447576,15411 -268135,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.44681698,4593 -268138,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.5289614,3086 -268146,Cc1ccc(CN2CC(=O)N3[C@H]4c5cc(Cl)ccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.5821427,2359 -268153,O=C(NC(Cc1cccc(F)c1)C(=O)O)C1CCCCC1,0,0.12605244,19809 -268178,CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.091108724,22016 -268188,CCCNC(=O)C(Cc1ccccc1C)NC(=O)c1ccc(C#N)cc1,0,0.10218415,21399 -268201,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21,0,0.18223153,15585 -268203,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.2258436,12652 -268204,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCC/C=C/Cc2ccccc21,0,0.18223153,15586 -268228,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(Br)c(=O)[nH]c1=O,0,0.25722998,10867 -268231,Cc1c(C(=O)O)cccc1[N+](=O)[O-],0,0.10541887,21174 -268250,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.2361179,12019 -268255,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.1135431,20654 -268264,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.13292708,19302 -268265,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.20184572,14132 -268267,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.1874634,15167 -268277,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Br)cc1,0,0.084492534,22348 -268304,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.14742021,18148 -268306,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.13604103,19084 -268357,CCC(CO)Oc1cc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2c1,0,0.57297647,2482 -268380,CCC(C)[C@@H](CN)NCC1(c2ccccc2)CC1,0,0.28018004,9717 -268402,CCSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1,1,0.49946275,3579 -268413,COc1cc(OC)cc(C(=O)Nc2ncn[nH]2)c1,0,0.20277475,14075 -268472,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0,0.12262502,20011 -268490,O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(F)cc2)C1,1,0.7043238,1107 -268511,COc1ccc([C@H]2CC(=O)C=C(c3ccc(O)cc3)C2)cc1OC,0,0.6737371,1356 -268546,Cc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,0,0.7978992,466 -268555,COc1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)c1OC,0,0.6093902,2026 -268592,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.14646253,18227 -268593,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.17190541,16311 -268601,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.3238128,7949 -268628,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.22138421,12930 -268631,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.18557565,15320 -268640,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.21565157,13297 -268648,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.1464156,18231 -268649,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.19447468,14664 -268695,C=CCOC(=O)c1ccccc1C(=O)OCC=C,0,0.33773136,7503 -268708,Cc1ccccc1N,0,0.23174652,12272 -268714,Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2,0,0.73057705,899 -268738,CCCCN(CCO)CCCC,0,0.25101975,11189 -268739,Cc1ccc(N)c(N)c1,0,0.22081414,12966 -268749,ClCCOCCCl,0,0.31344488,8360 -268757,O=[N+]([O-])c1cccc(CCl)c1,0,0.46821916,4153 -268758,CCC(C)Nc1ccc(NC(C)CC)cc1,1,0.27343082,10039 -268759,Nc1ccccc1Cl,0,0.34571907,7233 -268769,CC1(C)CC(=O)C=C(c2cccc(Br)c2)C1,0,0.19548212,14585 -268770,COc1cccc(C2=CC(=O)CC(C)(C)C2)c1,0,0.22464092,12736 -268774,COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1OC,0,0.21238802,13447 -268793,COc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.75109655,754 -268794,COc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1OC,0,0.7736768,595 -268830,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccc(Cl)cc3)C2)cc1,0,0.82951605,312 -268832,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC(F)(F)F)c3)C2)cc1,0,0.7880173,512 -268835,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(Cl)c3)C2)cc1,0,0.81062156,405 -268861,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.62453324,1834 -268902,O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.6160782,1934 -268903,O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.71075636,1055 -268914,O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,1,0.8083229,416 -268934,COCCCNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.08234989,22465 -268949,COc1ccc(CNC(=O)Cn2ccc(N)nc2=O)cc1,0,0.11904076,20262 -268981,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,0,0.35354087,7021 -268987,CC1O[C@@H](OC2C(O)C(O)C(CO)O[C@H]2OC2C[C@]3(C)C(CC(O)C4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O,0,0.6567939,1504 -268994,O=C(NCCO)c1nc(C(=O)c2ccccc2)c2ccccc2n1,0,0.3351032,7595 -269006,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2o1,0,0.4423396,4673 -269038,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.6994104,1153 -269042,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.30313858,8743 -269044,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,0,0.32089597,8067 -269054,CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C(C[C@@H](O)C4C([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)C23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0,0.5574929,2673 -269063,CS(=O)(=O)c1ccccc1-c1csc(N2CCC(C(N)=O)CC2)n1,0,0.20852976,13703 -269090,O=C(O)COCc1nc2ccccc2[nH]1,0,0.15247749,17788 -269103,COCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1,0,0.10707506,21066 -269109,NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.12779333,19687 -269119,CN(C)C(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21,0,0.19320305,14771 -269123,N=c1n(CCN2CCOCC2)c2ccccc2n1CC(O)COc1ccccc1,0,0.2852655,9477 -269127,CCN(CC)CCOC(=O)C1(c2ccccc2)CCOCC1,0,0.20005514,14276 -269152,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1,0,0.118617624,20309 -269173,COc1cc(Nc2ccc(-c3ccccc3C)nn2)cc(OC)c1OC,0,0.65349215,1540 -269185,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.1666954,16691 -269206,O=[n+]1cc(-c2ccc(F)cc2)n([O-])c2c1CCC2,0,0.29184446,9184 -269223,O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)c(O)c1,0,0.4386231,4747 -269226,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.13571781,19112 -269232,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1,0,0.16539462,16769 -269236,COC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.17599009,16002 -269252,CC(C)N(C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)C(C)C,0,0.39892718,5692 -269263,COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.13886127,18853 -269264,CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C(/C)Cl,1,0.22260912,12862 -269282,COCCCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccco1,0,0.10425522,21259 -269293,O=C(O)C1=C(C(=O)Nc2ccc(F)c(Cl)c2)CCCC1,0,0.13436241,19199 -269299,Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,0,0.6118522,1991 -269341,CC(C)(C)NC(=O)c1ccc2nccnc2c1,0,0.12697512,19748 -269358,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,0,0.12921014,19569 -269368,Cc1ccc(S(=O)(=O)Nc2nncs2)cc1,0,0.2278105,12522 -269391,CN(C)CCN1CC(C(=O)O)CC1=O,0,0.10457348,21234 -269403,COc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC,0,0.2072575,13779 -269408,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.14086176,18701 -269416,C=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1,0,0.7008598,1140 -269419,CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C,0,0.14396544,18438 -269437,Cc1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1,0,0.2828433,9579 -269458,COc1cccc(OC)c1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.7791261,565 -269468,c1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1,0,0.25934803,10749 -269481,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCO)cc1,0,0.75634825,720 -269483,Cc1cc(S(=O)(=O)N(C)CCc2ccccc2)ccc1-n1cnnn1,0,0.24340656,11618 -269492,COc1cc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c2cc1OC,0,0.8683854,173 -269493,CN(C)c1ccc(-c2cc3ccccc3c(=O)o2)cc1,1,0.6146674,1957 -269502,COc1ccccc1-c1sc2ccccc2c1C#CC1(O)CCCCC1,1,0.8743978,153 -269509,Fc1ccc2cc(-c3ccsc3)ncc2c1,0,0.56604135,2555 -269525,COc1cc2sc3cc(NCCCN4CCOCC4)ccc3c(=O)c2cc1OC,0,0.75414455,736 -269527,COc1cc2cnc(-c3cccnc3)cc2cc1OC,0,0.524764,3145 -269535,O=c1oc(CCO)cc2ccccc12,0,0.22917901,12452 -269536,C[C@H](O)Cc1cc2ccccc2c(=O)o1,1,0.21374145,13383 -269552,CCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.17526795,16056 -269554,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1,0,0.15363567,17691 -269567,Cc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C,0,0.16226576,16992 -269568,O=C(COC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2,0,0.19426951,14679 -269584,CC(=O)C(CC(=O)N1CCCC1)C(=O)Nc1ccc(Cl)cc1,0,0.08832991,22177 -269603,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.18288592,15531 -269613,CCN(CC)CCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1,0,0.5053682,3468 -269638,COc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.11683799,20428 -269645,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.042775966,23474 -269651,COc1ccc(CCNC(=O)CSCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.13578434,19103 -269654,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccccc1Br,0,0.1521364,17810 -269657,COC(=O)C1CCN(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)CC1,0,0.039726943,23495 -269710,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCCCC1,0,0.058035526,23254 -269712,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc2C1,0,0.23500404,12072 -269714,CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.17043035,16416 -269738,CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.13883737,18854 -269751,Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCCCC1,0,0.24372633,11598 -269761,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)cc2)cc1,0,0.33817738,7491 -269770,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.16772377,16606 -269778,COc1ccc(CCNC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1,0,0.46177578,4270 -269786,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC1CCS(=O)(=O)C1,0,0.093152724,21908 -269798,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.07180285,22862 -269810,CC(=O)NC(CC(=O)OCC(=O)c1cc(C)ccc1C)c1ccccc1,0,0.12597997,19813 -269824,CC1CCCC(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)C1C,0,0.14470053,18372 -269831,Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.17987761,15753 -269852,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1,0,0.14551724,18305 -269856,C[C@H](NC(=O)c1ccco1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F,0,0.13514823,19154 -269862,CSc1ncccc1C(=O)OCC(=O)c1ccc[nH]1,0,0.1244847,19896 -269867,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24688834,11417 -269879,O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11309834,20680 -269881,Cc1cc(C)c(NC(=O)C2CC(=O)N(C3CCCC3)C2)c(C)c1,0,0.14545928,18307 -269888,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(Cc2ccccc2)o1,0,0.09211055,21971 -269912,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.13845447,18880 -269924,COc1cc(OC)cc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1,0,0.08502266,22318 -269926,COc1cc(CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.079892375,22585 -269973,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c2)CC1,1,0.09820758,21648 -269992,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.14236106,18575 -269994,CCOC(=O)N1CCN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)CC1,0,0.28090906,9683 -270012,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCc1ccc(F)cc1,0,0.26099688,10663 -270014,C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.13371481,19245 -270040,O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccco1,0,0.18222255,15587 -270048,CCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)NC1C,0,0.19865322,14362 -270056,COc1cc(C(=O)OCC(=O)N2CCCC2=O)cc(OC)c1C,0,0.08342229,22404 -270075,CSc1ncccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.34357822,7306 -270077,COc1cccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.16430813,16836 -270143,CC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.122691914,20006 -270145,COc1ccc(CCN2CC(C(=O)Nc3nccs3)CC2=O)cc1OC,0,0.1328664,19308 -270161,CCC1CCCCN1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.09186944,21984 -270162,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(N2CCOCC2)cc1,0,0.10412407,21270 -270163,CC1CCCC(C)N1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.06885447,22968 -270168,COc1cc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.14384806,18452 -270172,COc1ccccc1CNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.13084142,19478 -270174,N#Cc1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.057354476,23276 -270186,O=C(COC(=O)c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2,0,0.15036252,17952 -270196,Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3ccc(C)nc23)cc1,0,0.40078166,5627 -270198,CSc1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1,0,0.102580465,21360 -270210,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1,0,0.13714953,18993 -270214,CC(NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.25961116,10731 -270223,Cc1c(Cl)cnc(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1Cl,0,0.16120222,17076 -270233,CC(=O)c1cc2c(cc1NC(=O)Cn1ccccc1=O)OCO2,0,0.117260605,20401 -270239,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cccs1,0,0.16990645,16455 -270254,COc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.15165295,17851 -270260,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nc2n1,0,0.12248261,20022 -270268,N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.11988871,20211 -270282,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccccc1F,0,0.10474563,21218 -270294,CC(C)CC1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.13835964,18894 -270298,CC(O/N=C(\N)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.23552026,12040 -270311,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)ccc1C,0,0.25103566,11188 -270316,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.13742843,18973 -270332,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccccc2)CC1,0,0.33093268,7719 -270336,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.07443162,22763 -270344,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1,0,0.122989096,19984 -270363,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1OCC,0,0.2900517,9252 -270375,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.09796973,21667 -270385,COc1ccc(NC(=O)COC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cn1,0,0.098764464,21608 -270387,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CC1,0,0.1569885,17418 -270389,Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.10114716,21463 -270395,CC1CCC(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)CC1,0,0.09044868,22055 -270397,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.073847584,22787 -270403,COc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(OC)c1,0,0.11769581,20378 -270454,CCCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.22182676,12905 -270457,CN(C)c1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.120204054,20196 -270458,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.2500448,11254 -270460,O=C(COC(=O)/C=C/c1ccccc1Cl)Nc1cccnc1Cl,0,0.2036656,14010 -270465,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1F,0,0.1596597,17189 -270474,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC1,0,0.06083258,23189 -270491,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.09154769,21999 -270501,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.06674359,23034 -270506,Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.15459174,17609 -270508,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(N)c2)cc1,0,0.57676584,2435 -270509,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)C1C,0,0.28525004,9478 -270520,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.10088905,21476 -270524,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.04112051,23486 -270525,CCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OCC,0,0.11889864,20274 -270538,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccccc1-n1cnnn1,0,0.45604408,4376 -270541,Cc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.0797688,22592 -270566,C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1OC,0,0.26143274,10646 -270578,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.15174943,17843 -270583,O=C1Cc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc2N1,0,0.1729344,16230 -270584,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1,0,0.12997136,19523 -270586,CCc1sc(C(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.44442207,4635 -270614,O=C(Cc1c(F)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.103964284,21278 -270615,Cc1ccc(NC(=O)CN2CCCC2c2cccn2C)c(Br)c1,0,0.27066645,10197 -270618,COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.15389161,17669 -270619,CC1CCCC(NC(=O)Cn2cc(Br)ccc2=O)C1C,0,0.16776228,16605 -270622,Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.32303172,7976 -270632,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)ccc1OC,0,0.40021092,5651 -270639,CCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1,0,0.1748039,16076 -270640,CN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1,0,0.15784447,17343 -270649,CCN(C(=O)COC(=O)c1cccnc1)c1cccc2ccccc12,0,0.1882682,15111 -270657,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCc1ccco1,0,0.18469286,15387 -270668,O=C(CSc1nc2cc(Cl)ccc2o1)NC1CC1,0,0.22578393,12658 -270672,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1,0,0.1309053,19471 -270676,Cc1ccc(C(=O)COC(=O)COc2ccccc2O)cc1C,0,0.17104845,16379 -270685,Nc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1,0,0.1477922,18129 -270699,O=c1[nH]c(O)c(N=Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)c(=O)[nH]1,0,0.27459463,9981 -270711,C=CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)OCO2,0,0.2068611,13802 -270719,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.119046934,20261 -270736,Cc1ccccc1-n1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.15687762,17424 -270741,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.14566186,18290 -270765,COc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1OC,0,0.18850978,15096 -270774,CC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.34920174,7135 -270775,Cc1ccc(OCCC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.11546814,20520 -270798,CCc1ccccc1N1CC(C(=O)N2Cc3ccccc3CC2C(N)=O)CC1=O,0,0.08688234,22240 -270799,COc1cc(CC(=O)NNC(=O)c2cccs2)cc(OC)c1OC,0,0.22510408,12692 -270811,C=CCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2ccccc21,0,0.15480864,17596 -270831,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.12733777,19723 -270852,COc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.05158656,23375 -270865,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C,0,0.17216206,16291 -270872,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2,0,0.070639774,22904 -270891,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C,0,0.27061862,10201 -270930,CCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(OC)c2)CC1,0,0.11611089,20472 -270934,CC(=O)Nc1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.19032516,14973 -270939,C=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1C1CC1,0,0.12969121,19542 -270947,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCCn1ccnc1,0,0.10218833,21398 -270961,O=C(COC(=O)COc1ccccc1)Nc1cccnc1Cl,0,0.08018924,22573 -270964,Cc1cc(C(=O)NNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C)o1,0,0.40079612,5626 -270965,O=C(COC(=O)Cc1ccccc1F)NC(=O)NC1CCCC1,0,0.0836082,22394 -270968,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc(Cl)cn1,0,0.0718863,22858 -270978,CC(=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.24982013,11266 -270998,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCS(=O)(=O)C1,0,0.06621666,23047 -271007,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccs1,0,0.22382471,12785 -271020,CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)C1=O,0,0.1076246,21043 -271024,Cn1c(N)c(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(=O)n(C)c1=O,0,0.0996998,21553 -271025,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl,0,0.17893495,15809 -271036,O=C(COC(=O)c1ccccc1Br)Nc1cccnc1Cl,0,0.14539443,18312 -271038,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.33538893,7582 -271048,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccc(Br)s1,0,0.3722896,6409 -271054,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1cccs1,0,0.16847296,16560 -271068,COc1ccc(C(C)=O)cc1COC(=O)CCC(=O)c1cccs1,0,0.20210344,14110 -271076,O=C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)=NN1,0,0.15488763,17590 -271087,CCOc1ccc(CCNC(=O)COC(=O)c2ccncc2)cc1OCC,0,0.068230875,22989 -271091,O=C(COC(=O)c1ccccc1O)NC12CC3CC(CC(C3)C1)C2,0,0.24568257,11505 -271105,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15036388,17951 -271106,CCOc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,0,0.12378362,19942 -271108,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12712279,19739 -271112,Cc1nn(CC(=O)OCC(=O)NCCc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.08638129,22266 -271115,CSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1,0,0.08030209,22564 -271130,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc21,0,0.21043108,13575 -271131,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.32978824,7753 -271147,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.047051713,23430 -271171,O=C(NC1=NCCS1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.10436432,21247 -271176,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)C1=O,0,0.075788945,22721 -271183,O=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccc(F)cc1,0,0.07043309,22916 -271184,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.41024414,5387 -271194,O=C(CN1CCOCC1)NNC(=O)c1ccc(Cl)cc1,0,0.09307046,21918 -271214,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(F)c1,0,0.117051736,20414 -271219,COCC(C)n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.07957238,22599 -271220,Cc1ccc(C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)cc1,0,0.09700315,21714 -271243,O=C(COC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)NC1CC1,0,0.08389414,22381 -271248,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCC1,0,0.14067395,18717 -271251,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC1CC1,0,0.15140177,17874 -271271,COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.07779139,22666 -271277,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(N(C)C)c2)cc1,0,0.17455874,16097 -271282,CC(NC(=O)COC(=O)/C=C/c1cccc(F)c1)c1ccccc1,0,0.13403338,19219 -271286,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1,0,0.13749613,18968 -271293,Cc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)cc1,0,0.08082656,22535 -271306,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.13993429,18771 -271321,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCC1,0,0.104265176,21255 -271339,O=C(Nc1ccccc1N1CCOCC1)C1CCCO1,0,0.18305352,15519 -271344,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C1,0,0.1085382,20970 -271353,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.20566653,13877 -271361,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.12772599,19695 -271378,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.15075271,17925 -271384,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.26606694,10423 -271400,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C,0,0.3107622,8462 -271433,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.22062434,12982 -271449,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.1902532,14980 -271450,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.21098545,13542 -271458,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.1902532,14981 -271467,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.11112948,20811 -271472,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@@H]1Cc1ccc(F)cc1,0,0.25563225,10942 -271473,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.05956545,23221 -271495,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,1,0.3736281,6370 -271500,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.21170712,13484 -271504,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.21170712,13485 -271524,CC(C)(C)[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.31611732,8268 -271527,O=C(C[C@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.1295951,19549 -271539,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.234845,12078 -271554,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.4419936,4678 -271566,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.23067665,12352 -271611,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.29634827,9018 -271614,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.16603898,16727 -271617,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.0452968,23447 -271621,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.2515112,11166 -271633,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.13274905,19318 -271637,CC(C)(C)[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.23899753,11850 -271638,C[C@H]1COC(=O)CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.13666572,19035 -271652,O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)O1,0,0.2516528,11157 -271666,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.20220709,14104 -271671,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.12772599,19696 -271675,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.7863734,521 -271683,COc1ccc(CN2C(=O)CN=C2Nc2cc(C)ccc2C)cc1,0,0.41142473,5350 -271690,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.345736,7230 -271698,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,1,0.8848181,126 -271703,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.86983854,168 -271705,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.13759433,18955 -271715,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.05956545,23222 -271717,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.26175615,10623 -271746,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O,0,0.41105884,5360 -271775,O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.23255457,12211 -271777,C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.3550913,6953 -271781,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.24680765,11426 -271798,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.06867206,22976 -271803,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.25563225,10943 -271835,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.12576284,19822 -271837,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.12760383,19705 -271843,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11502355,20550 -271849,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.4671204,4169 -271855,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.098218486,21646 -271870,Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.21826111,13116 -271873,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11011547,20882 -271894,Cc1ccc2c(c1)C(=O)C(=O)N2c1ccc(Cl)cc1,0,0.59780824,2153 -271904,COC(=O)/C=C/C1=CN(Cc2ccccc2)CCC1=O,0,0.25004497,11253 -271910,CON(C)C(=O)CCN(C(=O)OC(C)(C)C)c1ccccc1,0,0.1592188,17223 -271918,C#CC(=O)CC1(CN(Cc2ccccc2)C(=O)OC(C)(C)C)CCCCC1,0,0.24566975,11506 -271961,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.5357313,2970 -271963,C[C@@H]1CCC2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4,0,0.33059165,7733 -271968,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.16037813,17136 -271977,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.08881869,22144 -271984,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.12296984,19985 -271985,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.18263076,15552 -271990,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.21590215,13284 -271992,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.19419116,14688 -271993,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.15787832,17339 -271996,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.15593317,17510 -271997,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.18556966,15321 -272002,COc1cc(OC)cc(-c2cc(=O)c3cc(C#CCCO)ccc3o2)c1,0,0.65947634,1479 -272007,CCOC(=O)c1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cc1F,0,0.80226594,445 -272070,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.18228947,15580 -272079,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.1188073,20286 -272084,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.113558546,20653 -272090,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11311136,20679 -272092,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.15192182,17827 -272096,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.15308091,17744 -272111,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.21148968,13500 -272122,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.11397284,20627 -272137,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccncc1,0,0.14595124,18263 -272159,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.23057033,12362 -272183,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.19191214,14874 -272188,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0,0.12044178,20171 -272194,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.09505997,21807 -272216,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.074015856,22782 -272227,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.12278192,19998 -272233,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16288404,16937 -272236,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)C,0,0.15678295,17437 -272294,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.12762445,19704 -272301,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.118986405,20266 -272321,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,0,0.15763186,17363 -272348,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.10909287,20937 -272408,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.19438845,14670 -272448,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.1490509,18037 -272455,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.09619531,21762 -272485,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09823096,21644 -272517,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14299962,18521 -272524,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.20771115,13744 -272541,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.412913,5320 -272555,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.21381003,13380 -272565,OCC1=C[C@@H](O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,0,0.30677035,8608 -272566,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.17389677,16157 -272568,O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.14367925,18467 -272591,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.11785625,20362 -272598,CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12803045,19661 -272603,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14347464,18483 -272608,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.11478398,20562 -272615,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.14246827,18566 -272625,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.17389733,16156 -272626,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.061811168,23162 -272644,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.07114403,22892 -272646,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2,0,0.08439388,22355 -272651,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.13982609,18780 -272667,CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.33855775,7473 -272688,Cc1cccc(C)c1NC1=NC(C)(C)N=C(N)N1,0,0.28617358,9435 -272725,COCCCN(C(=O)c1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.5222328,3191 -272727,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(CCO)CC1)c1ccccc1,1,0.5559963,2696 -272735,CCCOc1ccc(CSc2nnc(CCC)n2N)cc1,0,0.14542983,18309 -272780,COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1,0,0.34158888,7359 -272798,CC1CCN(CCCNC(=O)c2cc3sccc3n2C)CC1,0,0.26995596,10237 -272799,CC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.13701169,19004 -272801,COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.40360335,5546 -272808,Cc1ccc(S(=O)(=O)NCc2ccco2)c(C)c1C,0,0.21895039,13067 -272844,CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1,0,0.059428357,23230 -272880,Cc1cccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)c1,0,0.34267652,7330 -272884,CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.17158502,16336 -272887,COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.25395128,11026 -272920,N#Cc1nc(COc2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.2705991,10202 -272927,CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.16556628,16754 -272933,CCCC(c1nnnn1C(C)(C)CC)N1CCN(C2CCCC2)CC1,0,0.16214387,17005 -272950,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)C1=O,0,0.16057467,17120 -272951,CCOc1ccc(Cc2nn[nH]n2)cc1,0,0.15680091,17436 -272953,Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.5262156,3121 -273006,CCN(C(=O)c1c(OC)cccc1OC)c1nnc(-c2cccnc2)s1,0,0.35921893,6812 -273010,CCCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1,0,0.22489077,12713 -273011,COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1,0,0.28520235,9481 -273024,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.18504636,15358 -273025,CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.17264576,16256 -273048,Cn1c(=O)n(CCOc2ccccc2Cl)c2ccccc21,0,0.44399142,4643 -273049,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccn1,0,0.15317723,17732 -273057,CCCC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.23116118,12314 -273064,Cn1c(C(=O)OCC(=O)NCc2cccs2)cc2sccc21,0,0.22342834,12816 -273087,CC(C)n1nnnc1SCC(=O)N1CCOCC1,0,0.060447756,23198 -273110,COCC(C)NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.09419812,21852 -273121,Cc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.25673696,10891 -273149,Cn1c(SCC(=O)c2ccccc2)nc2cccnc21,0,0.35722026,6884 -273155,CCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.33521953,7589 -273160,Cc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1,0,0.47873625,3957 -273164,CCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1,1,0.44827625,4556 -273167,COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)cc1,0,0.17916577,15798 -273174,Cc1cc(C(=O)Nc2sccc2C(N)=O)c(C)o1,0,0.31237614,8402 -273192,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c1C,0,0.4717781,4087 -273196,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.17800997,15868 -273202,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1OC,0,0.042671338,23476 -273205,CN(C(=O)CSc1nnc2n1CCCCC2)C1(C#N)CCCCC1,0,0.10681741,21076 -273212,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.16490951,16801 -273220,CCOc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.3400807,7408 -273222,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.15368682,17685 -273227,Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)cc1,0,0.08628647,22270 -273242,CC1CN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC(C)O1,0,0.09476205,21827 -273259,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl,0,0.1354279,19137 -273273,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3280312,7809 -273274,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccc(F)cc1,0,0.12311487,19974 -273284,CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccccc1,0,0.13052899,19494 -273305,O=C(NNC(=O)c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1202306,20189 -273310,CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)C1CCS(=O)(=O)C1,0,0.044982173,23453 -273317,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08708223,22232 -273318,CCCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O,0,0.16229858,16987 -273330,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.15224469,17798 -273339,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.10801214,21011 -273344,CSc1ncccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.31738225,8199 -273353,O=C(CSc1nnc2ccccn12)Nc1ccccc1Cl,0,0.1841755,15432 -273357,CCN(C(=O)CO/N=C(\N)c1ccccc1)c1ccccc1,0,0.27233824,10101 -273387,CCOc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.1862677,15264 -273395,COc1ccccc1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.31008285,8476 -273403,COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1OC,1,0.5104404,3375 -273414,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Cl,0,0.12240905,20025 -273418,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.16074602,17107 -273421,Cc1nc2ccccc2n1CC(=O)OCC(=O)N1CCC(C)CC1,0,0.039958682,23494 -273427,Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O,0,0.18522155,15347 -273430,CC1CCCC(NC(=O)CSc2n[nH]c(N)n2)C1C,0,0.16637836,16710 -273443,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.20305394,14052 -273481,O=C(COC(=O)COc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.07872195,22635 -273489,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccc2c(c1)OCO2,0,0.07764021,22670 -273491,Cc1ccsc1C(=O)OCC(=O)NCc1ccccc1,0,0.120792136,20144 -273498,CN(C(=O)COC(=O)/C=C/c1cccs1)C1CCCCC1,0,0.1535539,17698 -273507,O=C(COC(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2,0,0.20634428,13834 -273525,COc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.20632239,13837 -273546,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.09186934,21985 -273549,Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCOCC1,0,0.11857175,20311 -273573,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.50645053,3451 -273583,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(SC(F)F)cc1,0,0.11539542,20528 -273587,CSc1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.16368636,16885 -273593,O=C(COC(=O)c1cccnc1Cl)NC1CCCCCC1,0,0.113634884,20645 -273617,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccccc1Cl,0,0.11662273,20443 -273628,O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21005717,13602 -273632,CC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1,0,0.09562875,21790 -273633,Cc1ccccc1C(=O)OCC(=O)NCc1ccco1,0,0.13636303,19057 -273636,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.18626711,15265 -273638,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccco1,0,0.26001498,10709 -273651,CCC(=NNC(=O)c1ccc2c(c1)nc(C)n2CC)c1cc(F)ccc1O,0,0.38160294,6148 -273663,O=C(NCc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.25268474,11091 -273678,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O,0,0.13627356,19065 -273679,O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Oc2ccccc2)c1)c1ccco1,0,0.298928,8914 -273686,CCCn1nc(C(=O)OCC(=O)Nc2ccc(C)cc2)c2ccccc2c1=O,0,0.18244122,15563 -273688,O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.06483522,23080 -273703,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc2c(c1)OCO2,0,0.09782756,21676 -273724,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.1623297,16981 -273725,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.12870905,19607 -273728,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccnc2Cl)c1,0,0.097059086,21711 -273729,Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.22359008,12799 -273731,CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.15415573,17649 -273737,COC(=O)c1cc(COC(=O)CNC(=O)c2ccc(Br)cc2)oc1C,0,0.2712677,10159 -273756,O=C(/C=C/c1ccccc1Cl)OCC(=O)N1CCCC1,0,0.18433438,15424 -273757,O=C(/C=C/c1ccco1)OCC(=O)N1CCCCC1,0,0.14528844,18317 -273764,CCSc1nnc(NC(=O)c2ccc3nc[nH]c3c2)s1,0,0.24537553,11522 -273780,Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.24008046,11793 -273799,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22629575,12626 -273809,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3)ccc2N2CCOCC2)cc1,0,0.34857917,7147 -273823,O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(Cl)cc1F,0,0.24573182,11502 -273830,Cn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.1537052,17684 -273841,O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccnc1,1,0.5619259,2606 -273842,COc1cccc(C(=O)OCC(=O)NCC2CCCO2)c1,0,0.1111185,20812 -273846,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2ccccc2)c1,0,0.274538,9986 -273858,CCOc1ccc(S(=O)(=O)N=C(c2ccccc2)N2CCOCC2)cc1,0,0.16506144,16787 -273868,CC1CCCC(C)N1C(=O)COC(=O)c1ccco1,0,0.11190903,20753 -273885,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.1655233,16758 -273899,O=C(COC(=O)CC1CCCC1)Nc1ccc(Br)cc1F,0,0.08185483,22490 -273900,O=C(COC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13260983,19328 -273914,Cn1c(N)c(C(=O)COC(=O)Cc2cccs2)c(=O)n(C)c1=O,0,0.1368615,19018 -273920,Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.29755268,8971 -273926,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1,0,0.09285805,21932 -273938,CC(C)CN(C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.05631105,23298 -273952,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.087904856,22198 -273953,O=C(NCC(c1ccco1)N1CCCCC1)c1cccs1,0,0.25008655,11251 -273958,COc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccc(O)cc3c2=O)cc1OC,0,0.08785424,22201 -274002,CC(C)Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccco1,0,0.22288328,12847 -274005,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.08887914,22137 -274007,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.41812694,5190 -274024,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.13512203,19156 -274031,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC1,0,0.14338222,18489 -274034,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCOCC1,0,0.052606095,23366 -274039,CN(C(=O)C1CCCCN1S(=O)(=O)c1ccccc1)c1ccccc1,0,0.1962125,14529 -274040,COc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.093130656,21911 -274044,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccc1)C2=O,0,0.06359758,23121 -274058,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1,0,0.10632925,21113 -274065,Cc1nc(SCC(=O)NC2CCCCC2C)nc(C)c1C,0,0.18969373,15013 -274081,CC1CCCC(NC(=O)CSc2nnc(-c3cccnc3)n2N)C1C,0,0.08949788,22105 -274102,Cc1ccccc1Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.12675118,19758 -274111,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)nc2)c1,0,0.30888465,8519 -274119,O=C(CSc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11889289,20275 -274133,CCOc1ccccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC,0,0.18754743,15158 -274138,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccs2)c1C,0,0.17047438,16413 -274162,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1,0,0.13195732,19368 -274192,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(C(C)=O)cc2)c1=O,0,0.11470913,20572 -274195,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1N1CCOCC1,0,0.5150344,3304 -274211,O=S(=O)(NC1=NCCCCC1)c1cc(F)ccc1F,0,0.16496992,16798 -274219,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCCCC1CO,0,0.18486153,15368 -274224,NC(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.09993406,21536 -274239,COc1ccc(OC)c(NC(=O)COC(=O)CCNc2ccccc2OC)c1,0,0.12225527,20034 -274245,Cc1ccc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.3388552,7458 -274252,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.16893837,16516 -274267,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1,0,0.13895284,18847 -274302,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-],0,0.29047367,9231 -274309,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(F)c1,0,0.106602125,21097 -274313,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.08644251,22265 -274318,CCOc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,0,0.11662808,20442 -274321,CCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.37359688,6372 -274334,CC(=O)c1cccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.08504521,22316 -274345,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.12946779,19558 -274357,Cn1nnnc1SCC(=O)Nc1sccc1C(N)=O,0,0.13063936,19491 -274366,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCS(=O)(=O)C1,0,0.08792105,22196 -274370,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cncc(Br)c1,0,0.21838258,13103 -274379,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCC(=O)N1CCOCC1,0,0.047208734,23427 -274401,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccccc2F)c1C,0,0.1441124,18424 -274421,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccco1,0,0.1047298,21222 -274427,CC(Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20517352,13908 -274463,CCN(C(=O)COc1ncnc2ccccc12)C1CCCCC1,0,0.22357897,12802 -274471,Cc1cccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)c1O,0,0.15374914,17681 -274475,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1,0,0.09567564,21786 -274484,COc1ccc(C(C)(C)C)cc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.22101517,12955 -274493,CC(=O)c1ccccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.11105256,20817 -274502,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccs1,0,0.07737979,22675 -274508,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)cc1,0,0.16728497,16638 -274534,CCC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.23314849,12172 -274559,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1N=Nc1c(O)[nH]c(=S)[nH]c1=O,1,0.23129007,12306 -274582,O=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC1CC1,0,0.18665351,15229 -274588,CC(OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1679771,16594 -274621,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.19655892,14500 -274627,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.20881368,13686 -274629,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc[n+]([O-])cc1,0,0.13818604,18905 -274630,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.19599131,14546 -274633,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Br)s1,0,0.20029888,14253 -274634,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.10191198,21417 -274635,Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2n1,0,0.08430472,22362 -274644,CC(=O)c1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.089824185,22091 -274649,CN(C(=O)CSc1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.13934757,18816 -274655,Cc1c(C(=O)OCC(=O)NCC2CCCO2)oc2ccccc12,0,0.12797944,19667 -274658,CCOC(=O)N1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1,0,0.03796179,23506 -274659,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCOCC1,0,0.06774173,23001 -274665,CCN(C(=O)CSc1nc(C)nc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.31743202,8194 -274666,O=C(Cn1ncc(Cl)c(Cl)c1=O)NC(=O)NC1CCCCC1,1,0.9201228,48 -274674,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.084267065,22363 -274678,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(F)cc1,0,0.094707474,21830 -274680,COc1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.07297614,22818 -274685,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1,0,0.08056772,22550 -274686,Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.16461973,16818 -274689,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.060392853,23200 -274702,CCCN(CC1CC1)C(=O)COC(=O)c1ccc(C)cc1O,0,0.18455876,15400 -274718,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3F)cc2N1,0,0.15772055,17355 -274724,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.11251166,20721 -274732,CCCC(CNC(=O)COC(=O)C1=NNC(=O)CC1)c1ccc(Cl)cc1Cl,0,0.15741459,17386 -274740,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.07412551,22777 -274746,Nc1c(C(=O)CSc2nnnn2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1,0,0.14327037,18495 -274758,CCS(=O)c1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.22998059,12401 -274787,O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.29692706,8990 -274822,CN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1)C1CCCCC1,0,0.1644172,16829 -274827,O=C(COC(=O)COc1ccccc1)NC1CCS(=O)(=O)C1,0,0.03815376,23505 -274829,O=C(COC(=O)Cc1ccccc1F)NCc1ccc(Cl)cc1,0,0.14428736,18408 -274838,O=C(c1cc2ccccc2o1)N1CCN(c2ncccn2)CC1,0,0.30378753,8724 -274846,O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(Cl)s1,0,0.233663,12140 -274849,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1=COCCO1,0,0.14050837,18727 -274850,CC(=O)c1cc2c(cc1NC(=O)Cc1c(C)noc1C)OCO2,0,0.22661349,12605 -274856,O=C(NCCOc1ccccc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.090722114,22043 -274859,O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)c1ccc[nH]1,0,0.08682015,22246 -274867,O=C(COC(=O)c1ccco1)Nc1ccc(Cl)cn1,0,0.1416311,18637 -274871,Cc1cc(OCC(=O)OCC(=O)NCc2cccs2)ccc1Cl,0,0.10574925,21153 -274872,Cc1c(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-],0,0.15220389,17806 -274879,COc1ccc(CC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1,0,0.1580802,17313 -274880,O=C(COc1ccc(F)cc1)NCCNC(=O)COc1ccc(F)cc1,0,0.06394047,23109 -274889,O=C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)=NN1,0,0.08250287,22458 -274907,CCCCn1c(N)c(N(CC)C(=O)c2cccs2)c(=O)[nH]c1=O,0,0.10758837,21045 -274919,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccc(F)cc1,0,0.12311487,19975 -274921,Cc1cc(C)n2nc(SCC(=O)N3CCCCC3C)nc2n1,0,0.057925463,23259 -274949,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1[N+](=O)[O-],0,0.13753894,18964 -274960,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCc1ccco1,0,0.3040624,8704 -274962,CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCCC1,0,0.18548681,15330 -274976,CC(NC(=O)C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.099277996,21573 -274977,CC(NC(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1,0,0.11148777,20783 -274978,CSc1ncccc1C(=O)NCc1nnc2ccccn12,0,0.13086312,19473 -274986,O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc[nH]1,0,0.15493058,17584 -274990,Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1C,0,0.16516785,16778 -274999,Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.14156623,18646 -275009,O=C(Cc1c(F)cccc1Cl)OCC(=O)c1ccc[nH]1,0,0.14443284,18395 -275016,Cn1c(CC(=O)NNC(=O)c2cncc(Br)c2)nc2ccccc21,0,0.17778362,15887 -275017,COc1ccc(Cl)cc1C(=O)NNC(=O)CNC(=O)c1ccc(C)s1,0,0.21460076,13340 -275019,O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.10305748,21338 -275033,COc1ccccc1CNC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.1283699,19633 -275037,O=C(COC(=O)CNC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.073094316,22812 -275038,O=C(OCC(=O)N1CCCCC1)c1ccc(OC(F)(F)F)cc1,0,0.11502695,20548 -275044,O=C(COC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.15386406,17671 -275052,O=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1F,0,0.17978163,15759 -275054,N#Cc1ccc(OCC(=O)NCCCn2ccnc2)cc1,0,0.08798905,22194 -275068,CN(c1ccc(C(=O)COC(=O)C2CC2)cc1)S(C)(=O)=O,0,0.092187785,21965 -275079,COc1ccc(C(=O)C(C)OC(=O)COc2ccccc2)cc1,0,0.18835174,15107 -275099,CCc1cc2c(SCC(=O)NC3CC3)ncnc2s1,0,0.19598015,14547 -275105,CC(OC(=O)CNC(=O)C1CCCCC1)C(=O)NCc1ccccc1,0,0.11807966,20349 -275110,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2C)c1,0,0.32277417,7986 -275115,NC(=O)c1cc(Cl)ccc1OCC(=O)NC1CC1,0,0.105923496,21146 -275127,Cn1c(SCC(=O)NCC2COc3ccccc3O2)nnc1C(F)(F)F,0,0.16561267,16750 -275128,O=C(CCNC(=O)c1ccco1)NCc1ccc(C(=O)O)cc1,0,0.044301696,23460 -275137,CC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.12828748,19640 -275138,Cc1ccccc1CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.26026416,10694 -275142,O=C(COc1ccccc1[N+](=O)[O-])NCC1COc2ccccc2O1,0,0.19259803,14810 -275157,CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O,0,0.22958109,12429 -275173,CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1,0,0.11806698,20350 -275179,CC1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1C,0,0.09071572,22044 -275181,Cc1ccc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccccc3C)n2)cc1,0,0.15035939,17953 -275182,O=C(COc1ccc(-c2nnco2)cc1)N1CCOCC1,0,0.080963194,22525 -275183,CC(OC(=O)Cc1ccc(Br)cc1)C(=O)NC1CCCC1,0,0.117454715,20391 -275212,Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cccc1-n1cnnn1,0,0.65474516,1527 -275214,O=C(Cc1ccsc1)NCC(=O)Nc1ccccc1Br,0,0.13857749,18871 -275235,CC(=O)Nc1ccc(SCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.17079605,16394 -275243,Cc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1C,0,0.34507367,7255 -275246,COc1ccc(C(=O)NNC(=O)Cc2nc3ccccc3n2C)cc1,0,0.13491051,19169 -275253,O=C(COC(=O)c1n[nH]c2ccccc12)NC1CCCCC1,0,0.083081305,22420 -275275,Cn1cnnc1SCC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.18779208,15131 -275279,CC(=NNC(=O)CSc1nc2ccccc2o1)c1ccco1,0,0.22698598,12573 -275285,O=[N+]([O-])c1ccccc1S(=O)(=O)N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1,0,0.28953102,9283 -275312,CC1CCCC(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)C1C,0,0.08209498,22481 -275317,COc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc(OC)c1OC,0,0.305644,8640 -275323,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.3324307,7676 -275325,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2cccs2)cc1OC,0,0.05933048,23231 -275327,O=C(COC(=O)c1c(F)cccc1Cl)NCC1CCCCC1,0,0.13607873,19080 -275331,O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08484381,22329 -275334,Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12901276,19579 -275355,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.43101102,4917 -275356,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2F)c([N+](=O)[O-])c1,0,0.43665633,4793 -275369,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.38603547,6035 -275378,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.06018792,23207 -275383,CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1,0,0.22506598,12698 -275403,COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.098859504,21603 -275447,CCc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.14556852,18301 -275452,CSCCC(NS(=O)(=O)c1ccc(C)cc1C)C(=O)Nc1cccnc1,0,0.095690474,21783 -275464,COc1ccc(C(=O)NCc2ccccc2C)cc1S(=O)(=O)NC1CCCC1,0,0.13960813,18796 -275479,Cc1cccc(NC(=O)C(C)Oc2ccc(C)nc2[N+](=O)[O-])c1,0,0.27672443,9881 -275485,Cc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1C,0,0.14207415,18604 -275487,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccccc1,0,0.14529118,18316 -275488,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.08006648,22580 -275500,COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1,0,0.5293194,3080 -275502,Cc1ccc(S(=O)(=O)NCCNc2ccc(Br)c(C)c2)cc1,0,0.37487057,6344 -275525,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1,0,0.20599036,13858 -275596,CCCCn1c(N)c(N(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.08471346,22335 -275606,C/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.1963948,14514 -275610,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Cl,0,0.3443371,7286 -275611,O=C1CN(S(=O)(=O)c2cccc(Br)c2)CCN1,0,0.1431643,18502 -275623,COc1ccc(CCNC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.14589407,18267 -275635,COc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1,0,0.15710503,17409 -275660,Cc1c(C(=O)N2CCC2)oc2ccc(Cl)cc12,0,0.33992913,7413 -275687,CCCCNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.18742833,15171 -275710,Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12,0,0.5727212,2488 -275712,O=C(COC(=O)c1ccccn1)NCCc1ccc(Cl)cc1,0,0.09786182,21673 -275720,COc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.24686868,11420 -275732,NC(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.11842426,20328 -275739,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.47704428,3997 -275740,Nc1c(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]c1=O,0,0.096069515,21768 -275756,O=C(NC1CCCCC1)c1ccc(-c2ccccc2F)o1,0,0.27358413,10032 -275778,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.3401834,7405 -275782,Cc1c(C(=O)N2CCC2)oc2c(F)cccc12,0,0.20331651,14034 -275787,COc1ccc(OC)c(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.11545991,20522 -275793,Cc1nnc(SCC(=O)NNC(=O)c2ccccc2)n1Cc1ccccc1,0,0.08766001,22206 -275798,CCOC(=O)C1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4cc(OC)ccc4c3)C2=O)CC1,0,0.0802523,22570 -275800,Cc1ccc(OCC(=O)N(C)C2CCCCC2)c([N+](=O)[O-])n1,0,0.12990913,19529 -275801,CCc1nnc(NC(=O)c2oc3ccc(Br)cc3c2C)s1,1,0.5563786,2689 -275809,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.102204226,21397 -275813,CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(N)=O)cc3)cc2)cc1,0,0.36838543,6521 -275824,COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OC,0,0.09362954,21885 -275828,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2cc(C)oc2C)c1OC,0,0.21913978,13054 -275837,COc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.111215144,20807 -275847,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccc(Br)cc12,0,0.31662998,8240 -275877,CCc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.3507663,7093 -275886,COc1cccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.15357909,17696 -275896,NS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1,0,0.122817785,19995 -275907,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1,0,0.29933757,8897 -275935,O=C(Cc1ccsc1)OCC(=O)c1ccccc1,0,0.13163759,19406 -275995,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.24540754,11518 -275998,Cc1c(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14934249,18014 -276016,COc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1,0,0.16727762,16639 -276031,COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.14172785,18632 -276044,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)N1CCCC1,0,0.07566394,22728 -276046,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.3315369,7701 -276060,O=C(O)COc1ccccc1C=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.3912634,5888 -276094,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1,0,0.30102462,8821 -276136,CN(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.07621576,22707 -276159,O=C(NCCCl)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.44748813,4583 -276178,COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.06385623,23114 -276180,CN(C)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.14748493,18144 -276184,Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.23950262,11831 -276186,O=C1CN(C(=O)COC(=O)CCc2ccccc2)c2ccccc2N1,0,0.08026005,22568 -276190,COc1cc(Br)c(CC(=O)NNC(=O)c2ccc(F)cc2)cc1OC,0,0.2327601,12193 -276191,CC(NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.13659365,19039 -276203,CCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.03546911,23521 -276211,CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1OC,0,0.28505832,9490 -276258,O=C(COC(=O)/C=C/c1cccc(F)c1)NC(=O)NC1CCCC1,0,0.15005016,17973 -276282,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.13412797,19213 -276295,CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)C1,0,0.10610888,21131 -276311,CC(=O)c1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)c1,0,0.117997415,20353 -276322,COc1ccc(Cl)cc1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.19574334,14565 -276353,O=C(OCC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1,0,0.21797642,13129 -276400,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1cccc(C(F)(F)F)c1,0,0.27354038,10033 -276404,Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1C1CCCCC1,0,0.09276624,21938 -276412,O=C(CNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc(Br)cc1,0,0.13187371,19380 -276415,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC,0,0.12892966,19585 -276422,Cc1cc(NC(=O)CSc2cc(C)c3ccccc3n2)no1,0,0.3388253,7461 -276427,COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1,0,0.113193385,20671 -276445,CC(=O)c1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c1,0,0.07708509,22685 -276453,COc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC,0,0.07824602,22649 -276479,CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.09860052,21622 -276486,COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.11893199,20271 -276507,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1,0,0.06669752,23036 -276512,O=C(NNC(=O)c1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09100953,22020 -276513,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.3508167,7092 -276524,Cc1ccc(C)c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.1649959,16797 -276525,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1,0,0.2835927,9542 -276529,COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.14786968,18124 -276534,COc1ccc(OC)c(N2C(=O)CC(NNC(=O)c3ccc4c(c3)OCO4)C2=O)c1,0,0.17350054,16188 -276559,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCCCC2)cc1,0,0.11511803,20543 -276571,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.24597163,11488 -276608,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O,0,0.20521283,13903 -276617,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.08040243,22556 -276621,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.032337207,23530 -276629,O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1,0,0.1781385,15857 -276630,CC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.13907973,18840 -276632,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1ccccc1F,0,0.10599392,21142 -276639,C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.07862214,22639 -276644,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1,0,0.10402976,21276 -276663,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1ccccc1Br,0,0.12563111,19833 -276670,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(C)o1,0,0.06653161,23040 -276681,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccc(F)cc2)c1,0,0.13190526,19378 -276703,O=C(N/C(=C\c1ccco1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.112286836,20735 -276711,CCCn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,0,0.10380684,21292 -276724,Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.049678475,23402 -276737,CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5,0,0.389877,5931 -276739,COC(=O)[C@@H]1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.1894476,15038 -276767,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1,0,0.30993885,8478 -276770,Cc1cccc(O)c1C,0,0.31443137,8325 -276772,CCCCC(CC)C(=O)O,0,0.20307752,14048 -276773,N#CCCCCC#N,0,0.24186322,11702 -276791,C=C(C)C(Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OO,0,0.8573647,217 -276792,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CCC=C(C)C,0,0.86685663,178 -276799,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09844473,21628 -276802,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12044178,20172 -276820,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.092713386,21939 -276843,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.48082474,3930 -276850,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N,0,0.36373305,6677 -276854,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCCC1CCCC1,0,0.26073655,10675 -276867,COc1cc(NC(=O)Cn2cnc3c(SC)nc(N)nc32)cc(OC)c1OC,0,0.6492409,1574 -276875,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.16323443,16912 -276897,CC(CNC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)c1ccccc1,0,0.26689982,10386 -276942,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.17399685,16147 -276949,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21,0,0.19227971,14839 -276954,c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,0,0.6215895,1872 -276956,O=C1CCc2ccccc2O1,0,0.21880312,13080 -276983,O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.41806275,5198 -277001,C#CCCC/C(=C\C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)OC,0,0.2572432,10866 -277018,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C,0,0.15344793,17708 -277021,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.53100187,3042 -277026,CCOc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.18601869,15285 -277031,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.1655253,16757 -277041,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1cccc([N+](=O)[O-])c1,0,0.1895196,15034 -277057,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(C)c1ccccc1,0,0.13769396,18945 -277090,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,0,0.69597083,1180 -277100,Cc1ccsc1/C=C/C1=NCCCN1C,0,0.64438504,1628 -277125,CN1CC[C@]23c4c5ccc(O)c4OC2C(O)C=CC3[C@H]1C5,0,0.36434558,6651 -277143,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1,0,0.1543798,17624 -277153,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.109756894,20894 -277156,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11700187,20419 -277159,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.18663773,15232 -277162,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.26849383,10310 -277192,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1,0,0.10220742,21395 -277203,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.10151457,21440 -277222,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,0,0.065588154,23059 -277245,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1,0,0.18920949,15051 -277268,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.157967,17326 -277269,COCC(=O)N(C)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12,0,0.10474689,21217 -277281,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,1,0.07332472,22804 -277288,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1,0,0.102456905,21379 -277292,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC,0,0.092818126,21936 -277308,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1,0,0.07913979,22621 -277317,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.09924713,21578 -277329,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.0698754,22931 -277342,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13427441,19205 -277352,CCNC(=O)N(CC)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12,0,0.06418647,23101 -277355,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1,0,0.09489808,21815 -277357,CCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1,0,0.13674463,19029 -277361,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21,0,0.7111154,1050 -277395,CCOc1nc(-c2ccccc2)ccc1-c1noc(COC)n1,0,0.5379924,2945 -277403,CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.27295342,10074 -277408,CC(C)(C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.22068729,12979 -277417,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1,0,0.5611943,2613 -277419,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)s1,0,0.24562895,11507 -277434,C1CCN(c2nc(N3CCCCC3)nc(N3CCNCC3)n2)CC1,0,0.27874273,9788 -277455,CCCCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.15430444,17635 -277459,CCOC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.10831052,20995 -277461,CCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.6356164,1712 -277479,O=C(NCc1ccc2c(c1)OCO2)c1cccnc1,0,0.12658522,19771 -277489,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.0717212,22868 -277533,CCOc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1,0,0.6571728,1502 -277535,CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.1244408,19900 -277549,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccccc1,0,0.15502127,17576 -277551,Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1CC1CCCO1,0,0.23805088,11908 -277575,COc1cc(C(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc(OC)c1OC,0,0.44888228,4532 -277597,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.39782327,5721 -277598,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.29949343,8885 -277603,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.57178897,2497 -277610,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.1821357,15594 -277615,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.4098592,5395 -277620,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.19407168,14704 -277643,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(C)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.13405901,19218 -277668,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.05338191,23354 -277699,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1,0,0.119689554,20225 -277703,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.05512911,23329 -277710,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.13424592,19207 -277719,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20546117,13890 -277733,CC(C)[C@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1O,1,0.83151925,303 -277740,C[C@]12CCC3C(C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.54209805,2890 -277742,C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)C1CC[C@@H]2O,0,0.47296315,4065 -277755,N#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1,0,0.36456263,6636 -277763,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.23831062,11886 -277765,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C)cc1,0,0.48137775,3913 -277777,CC(C)(C)CC(C)(C)NC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.7743295,590 -277826,CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OC)cc1,0,0.89543146,95 -277854,CCOC(=O)c1ccc2[nH]c(C)c(CN3CCN(C)CC3)c(=O)c2c1,0,0.29826602,8950 -277867,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.25016338,11246 -277870,CC(=O)O[C@H]1CCC2C3CC[C@H]4[C@@H](O)[C@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.30413717,8698 -277871,C#C[C@]1(O)CCC2C3C(=O)C=C4C=CCC[C@]4(C)C3CC[C@@]21C,0,0.6841002,1257 -277893,C[C@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.4360191,4809 -277898,CN(C)CCN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,1,0.53424275,2994 -277909,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)n1,0,0.113429315,20660 -277910,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.08912281,22125 -277961,C=CCn1c(=N)n(CC(=O)O)c2ccccc21,0,0.15629505,17476 -277962,O=C(Cn1c(NCCO)nc2ccccc21)c1ccco1,0,0.31313616,8377 -277990,Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2c1,0,0.4206204,5136 -278001,Nc1ccc(Cl)c(NC(=O)c2cccs2)c1,0,0.34721392,7198 -278021,CCCN1C2CCCC1CC(NC(=O)c1ccccc1)C2,0,0.22426008,12761 -278025,Cc1ccc(C)c(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1,0,0.12519902,19857 -278034,COc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1,0,0.22603773,12638 -278047,CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,0,0.3032954,8741 -278048,c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.29783383,8959 -278076,COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O,0,0.6963107,1173 -278087,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1,0,0.2734241,10040 -278106,COc1ccc(C2(O)CCN(C(=O)c3c(F)cccc3F)CC2)cc1,0,0.17702167,15936 -278108,COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.113575175,20651 -278118,Cc1cccc(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.20847279,13707 -278124,O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.3375324,7509 -278193,O=C(O)CCC(=O)OC1CC2CCC1C2,0,0.12095272,20131 -278206,Cc1cc(SCC(=O)N2CCCC2)nc2ccccc12,0,0.15164927,17852 -278233,Cc1cccc(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1,0,0.35144922,7077 -278278,Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)o1,0,0.3477826,7172 -278280,CCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.27402312,10011 -278293,O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccc(F)cc2)s1,0,0.38098714,6169 -278316,COc1ccccc1-c1ccc(=O)n(CC(=O)NC(C)(C)C)n1,0,0.17030537,16425 -278336,COc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1,0,0.18740878,15174 -278340,Cc1ccc(-c2[nH]n3c(=O)c4c(nc3c2C)CCCC4)cc1,0,0.49344584,3699 -278343,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)n1,0,0.23147656,12295 -278349,COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.111291684,20801 -278371,CN(C)S(=O)(=O)c1ccc2c(c1)C(CC(=O)O)NC2=O,0,0.10037826,21510 -278379,CCOC(=O)c1cc2sc(C)cc2n1C(C)C(=O)OCC,0,0.38330695,6100 -278401,CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.24653895,11448 -278409,COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1,0,0.3479638,7168 -278428,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,1,0.765383,654 -278448,CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O,0,0.26492938,10476 -278453,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.30615377,8627 -278457,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,1,0.8270587,327 -278461,S=C(N=Nc1ccccc1)NNc1ccccc1,0,0.3843189,6076 -278490,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,0,0.4027996,5563 -278501,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.51986927,3230 -278522,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0,0.27338418,10043 -278543,Cc1c(C(Nc2ccccn2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.37335753,6379 -278563,O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1,0,0.17790875,15873 -278579,CC(=O)N[C@H]1C[C@@H]1c1ccccc1,0,0.17089999,16387 -278582,CCOC(=O)c1[nH]c2ccc(C)cc2c1N,0,0.5148532,3311 -278593,c1cc2c(nn1)CCc1nonc1-2,0,0.23650539,11990 -278611,CCOC(=O)CCCCC(=O)NC(CO)C(=O)NC,0,0.07972551,22594 -278635,COCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,0,0.18964013,15020 -278639,CCCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,0,0.20088737,14212 -278655,C=CC(O)Cc1c(C)n[nH]c1C,0,0.2510572,11187 -278691,CCOC(=O)COc1nc(N(C)C)nc(N(C)C)n1,0,0.1868332,15216 -278730,COC(=O)CN1C2(C#N)CCCCC2CC2CCCCC21C#N,0,0.2669246,10385 -278744,CCCCC(=O)C1CCN(Cc2ccccc2)CC1,0,0.2842901,9512 -278748,Cc1cnnc2c1-c1nonc1CC2,0,0.3876041,5996 -278759,CCOC(=O)c1c(C)cccc1OCC(N)=O,0,0.16558436,16752 -278766,CCCOc1ccc(Cc2nn[nH]n2)cc1,0,0.17324974,16203 -278819,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1O)C2,0,0.33860874,7470 -278825,C=CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.24719016,11407 -278828,O=P(COCCO)(c1ccccc1)c1ccccc1,0,0.3376215,7505 -278836,CCCCNC1=C(Br)C(=O)CC(C)(C)C1,0,0.17660075,15967 -278839,Cn1ncc(N=Cc2ccccc2O)c1C(=O)Nc1ccccc1,0,0.6892998,1218 -278852,CCOC(=O)C(NC(=O)CC)(Nc1cc(C)on1)C(F)(F)F,0,0.1483475,18092 -278870,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.46246666,4255 -278899,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.30873013,8525 -278910,C=C(c1cccc2ccccc12)P(=O)(O)O,0,0.32197574,8018 -278915,C=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O,0,0.65667355,1506 -278924,CCOC(=O)C(O)(c1ccc(N)c(OC)c1)C(F)(F)F,0,0.2508909,11199 -278934,CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1cscn1,0,0.56489587,2570 -278955,CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.2906344,9222 -278962,C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.41230404,5331 -278964,C=CCc1c(C)[nH]c(=S)c(C#N)c1C,0,0.14947045,18007 -278988,CCCC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.4635915,4226 -278989,CCOC(=O)COc1ccc2nsnc2c1Cl,0,0.3990688,5689 -279008,CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21,0,0.1426071,18555 -279023,COC(=O)CSc1nc(N)nc(C)c1Br,0,0.2758791,9919 -279089,Cc1nc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cs1,0,0.16061279,17116 -279095,O=C(O)Cc1cc2c(s1)CCCCC2,0,0.22440358,12753 -279122,CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21,0,0.17949878,15776 -279146,CCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20875745,13690 -279164,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1,0,0.13091451,19469 -279179,COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2,0,0.69525087,1183 -279208,Cc1cc(CC(=O)O)c(C)cc1CC(=O)O,0,0.15388139,17670 -279218,CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,0,0.76020575,694 -279226,Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1,0,0.4264717,5012 -279229,C/C(CCc1c[nH]c2ccccc12)=N\O,0,0.17808336,15860 -279235,CCN(CC)c1ccc2cc(C(=O)Nc3ccccn3)c(=O)oc2c1,1,0.64961857,1572 -279236,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1,0,0.30394223,8712 -279243,CC1(C)NC(=O)NC2(C)NC(=O)NC(C)(C)C12,0,0.20131958,14168 -279266,COC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1,0,0.21019661,13593 -279271,CN(C)c1nc(OCCOC(=O)Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.337133,7522 -279284,CCCNC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1,0,0.19371675,14726 -279285,CCCOCC(O)COc1ccccc1C(=O)N1CCOCC1,0,0.09104484,22017 -279295,CSc1sc(C(=O)O)c2c1C(=O)CCC2,0,0.13841026,18887 -279301,CCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.76559806,653 -279310,Cc1ccc(Nc2cccccc2=O)cc1,0,0.43566465,4819 -279312,COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.6734498,1360 -279315,CCOC(C(=O)OCC(O)CN(CC)CC)(c1ccccc1)c1ccccc1,0,0.37090206,6449 -279320,CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1,0,0.4045991,5514 -279324,CCCCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.10257681,21362 -279325,CCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.086773984,22251 -279329,CCOC(=O)CNC(=O)C(CO)NC(=O)OCc1ccccc1,0,0.072159536,22848 -279333,CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.2619216,10613 -279348,CNC(=O)N(c1ccccc1)c1ccccc1,0,0.27637428,9898 -279354,Nc1ccc2ncccc2c1,0,0.28661254,9410 -279384,Cc1ccc(S(=O)(=O)NCCCC(=O)C=[N+]=[N-])cc1,0,0.19110085,14918 -279393,CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21,0,0.17941703,15782 -279394,COc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1,0,0.45011896,4508 -279401,CCN(CC)CC(O)COC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.25457567,10987 -279408,CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2,0,0.49982446,3573 -279435,Cc1cc(C)nc(NC2=NCC(=O)N2c2cccc(Cl)c2)n1,0,0.21146843,13502 -279438,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(F)cc1,0,0.3535916,7019 -279452,O=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1,0,0.3148156,8308 -279459,CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N(CC)CC)c2C1,0,0.7679025,639 -279470,CC(C)(C)c1cccc(/C=N/O)c1O,0,0.39186418,5875 -279478,CC(C)CC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.0899563,22084 -279485,C=CCOC(=O)Nc1ccc(Cl)cc1NC(=O)OCC=C,0,0.3601701,6783 -279506,C/C(CC(O)(/C=N/O)c1ccccc1)=N\O,0,0.25288144,11079 -279513,CN1C(=S)SC(C)(NO)C1(C)C,0,0.24433962,11569 -279548,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O,1,0.6563356,1508 -279560,CCC(=Nc1ccccc1NC(C)=O)c1c(O)n(C)c(=O)n(C)c1=O,0,0.18601672,15286 -279561,C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,0,0.2799288,9729 -279563,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCNCC1,0,0.21677682,13213 -279578,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.3387365,7463 -279594,COc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1,0,0.357117,6889 -279608,COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1,0,0.54315877,2873 -279620,COc1ccccc1C(=O)NCC(=O)n1nc(C)cc1C,0,0.09262177,21944 -279658,CCC(=NCCN1CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1988379,14353 -279677,Clc1ccc(COc2ccccn2)c(Cl)c1,0,0.40922123,5414 -279698,C/C(=C\c1cc(C(=O)O)c(C)o1)CO,0,0.32182363,8028 -279710,Cc1cc(C)n2cc(CSc3nnnn3-c3ccccc3)nc2n1,0,0.14421818,18413 -279720,CS(C)(=O)=NS(=O)(=O)c1ccc(Cl)cc1,0,0.24478467,11551 -279727,COC(=O)NCC12CC3CC(C1)CC(CNC(=O)OC)(C3)C2,0,0.14624391,18245 -279746,CCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.35860983,6834 -279758,CN1CCN(CCCCOc2ccc(F)cc2)CC1,0,0.27527657,9947 -279765,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2C)c1=O,0,0.19080594,14943 -279772,Cn1c(=N)n(CC(O)c2ccco2)c2ccccc21,0,0.4112218,5355 -279773,Cc1ccccc1Cn1c(=N)n(CC(O)c2ccco2)c2ccccc21,0,0.7975088,467 -279776,Cc1ccc(Cn2c(=N)n(CC(O)c3ccco3)c3ccccc32)cc1,0,0.8356784,285 -279783,c1ccc(CCC2=NCCn3cccc32)cc1,0,0.19540355,14591 -279831,CCC(=NC(CC)CO)C1=C(O)CC(C)(C)CC1=O,0,0.16485907,16803 -279849,O=c1cc(O)n(-c2ccccc2F)c(=S)[nH]1,0,0.26105058,10659 -279877,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.45148435,4475 -279890,CCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.261684,10629 -279891,CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,0,0.58548415,2316 -279896,CCCCC(=O)C1C(=O)NC(=O)NC1=O,0,0.16180685,17037 -279915,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1,0,0.27284667,10078 -279918,CC(C)COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.20398402,13991 -279931,OCCN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.7703095,623 -279938,CC1N/C(=C\C(=O)c2ccccc2)N(O)C1(C)C,0,0.3557396,6928 -279948,CNC(=O)CC(C(=O)O)c1ccc(OC(C)C)cc1,0,0.20472683,13941 -279950,CC(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1,0,0.12174724,20086 -279958,O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2,0,0.33873472,7464 -279960,Cc1cc(=O)oc(C)c1C(=O)NCC(C)NC(=O)c1c(C)cc(=O)oc1C,0,0.17087187,16390 -279966,CCN(CC)CCOC(=O)c1c(C)oc2ccc(O)cc12,0,0.35055473,7100 -279981,CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C,0,0.53387,3002 -279993,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.37839845,6236 -280002,CC(O)Cn1ccccc1=N,0,0.18641056,15251 -280009,CCN(CC)CCN=C(C)c1c(O)n(-c2ccccc2OC)c(=O)[nH]c1=O,0,0.21159232,13493 -280031,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.4998427,3571 -280046,Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1,0,0.5610263,2615 -280050,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,0,0.19774859,14433 -280064,COC(C)(C)[C@]12CC(O)(C(C)C)ON1[C@H]1CCCCC1N2O,0,0.4738202,4049 -280068,CCCC(=O)C1C(=O)NC(=O)NC1=O,0,0.15307897,17745 -280090,Cn1c(=O)c2c(nc(Br)n2CCCc2ccccc2)n(C)c1=O,0,0.29202145,9176 -280093,CCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.16414692,16848 -280095,Nc1ccc2oc3ncccc3c(=O)c2c1,0,0.5091645,3401 -280128,CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.26647925,10406 -280146,CCCCC(CCC(=O)Nc1nncs1)(C(=O)OCC)C(=O)OCC,0,0.15326783,17722 -280151,O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O,0,0.4614216,4280 -280152,O=C(c1ccccc1)n1c(=S)nc2ccccn21,0,0.26989323,10243 -280171,N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2,0,0.59455585,2209 -280172,NC(=O)c1ccccc1OCCOCCOCCOc1ccccc1C(N)=O,0,0.2348182,12080 -280220,O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2,0,0.061656605,23166 -280229,O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.12889786,19589 -280239,CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1,0,0.32154378,8041 -280241,CCOC(=O)CSc1nc(N)c(C(=O)Nc2ccc(N(C)C)cc2)s1,0,0.34826553,7161 -280261,COc1ccc(OC)c(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1,0,0.53885627,2934 -280304,CC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F,0,0.17998727,15741 -280305,CCCCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.19018999,14988 -280308,CC(C(N)=O)N1CC(c2ccc(Cl)cc2)CC1=O,0,0.13395265,19226 -280316,CN(C)CP(=O)(O)CN(C)C=O,0,0.31777993,8179 -280328,OC1(c2ccc(Br)cc2)CCNCC1,0,0.32328922,7962 -280358,CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.1910487,14921 -280372,COc1ccc(Cn2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)cc1,0,0.18732074,15185 -280376,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F,0,0.6451566,1617 -280378,O=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1,0,0.35993576,6789 -280398,CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21,0,0.54655105,2811 -280411,O=C(NCc1cccnc1)NC(C(F)(F)F)C(F)(F)F,0,0.20106283,14194 -280421,CCN(CC)S(=O)(=O)c1cccc2c(N(C)C)cccc12,0,0.3092487,8504 -280423,COc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,0,0.3141843,8333 -280473,COc1cc(C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.16878523,16525 -280474,CCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2,0,0.73638,862 -280479,CCOC(=O)C(O)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F,0,0.15135102,17880 -280493,O=C(NC1CCCCC1)n1c(=O)oc2ccc(Cl)cc21,0,0.2417303,11712 -280497,CCCCNc1cc(C)nc(NCc2ccccc2)n1,0,0.34541583,7245 -280498,CCCOc1cccc(-c2nnc(N)s2)c1,0,0.18700345,15203 -280514,CCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1,1,0.22058819,12985 -280519,CCN(CC)CCNC(=O)c1ccccc1N,0,0.18660495,15235 -280535,Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1,0,0.7240613,952 -280544,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.17229846,16280 -280560,CCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1,0,0.55010915,2766 -280561,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1,0,0.09379268,21875 -280565,CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12,0,0.55095506,2753 -280576,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OC(C)C,0,0.37261996,6399 -280577,N#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1,0,0.42098442,5128 -280615,Nc1nc(N2CCOCC2)nc2ccccc12,0,0.3079556,8557 -280633,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.2072176,13782 -280635,OC1(c2cccc(C(F)(F)F)c2)CCNCC1,0,0.30682376,8604 -280657,COc1ccccc1N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.49541596,3661 -280666,COCCNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.6850529,1250 -280671,CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O,0,0.3425853,7332 -280768,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.6877463,1227 -280803,CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(O)c1ccccc1,0,0.6127437,1980 -280834,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.6254306,1825 -280855,COC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C,0,0.18644959,15247 -280885,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCSCC1,0,0.39285347,5849 -280889,O=C(O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1,0,0.34622788,7223 -280909,CC#CP(=O)(OCC)C(O)(c1ccccc1)C(F)(F)F,0,0.24298151,11640 -280915,COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F,0,0.18356745,15480 -280918,CN1CCCC(OC(=O)c2ccccc2Cl)C1,0,0.25236735,11118 -280931,CCCc1nc2scc(-c3ccccc3)c2c(=O)n1N,0,0.5587258,2652 -280934,O=C(O)c1oc2ccc(Br)cc2c1-n1cccc1,0,0.18859522,15091 -280943,COc1cccc(CN2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.47037676,4115 -280982,CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21,0,0.23697557,11963 -280998,CC(C)c1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.06521831,23068 -281009,O=C(CSc1ncccn1)Nn1cnnc1,0,0.092706084,21940 -281017,Oc1oc(-c2ccco2)nc1C=Nc1cccc(Cl)c1,0,0.5255068,3133 -281042,COC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,0,0.11055686,20849 -281045,Cc1nc2sc(C#N)c(N)c2c2c1CCCC2,0,0.73179775,893 -281078,CC(C)(C)c1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.24457113,11557 -281098,COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12,0,0.54525995,2840 -281102,O=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1,0,0.08503877,22317 -281103,Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,1,0.7056613,1094 -281109,CCCCCSc1nc(O)cc(=O)[nH]1,0,0.2265103,12612 -281131,CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1F,0,0.072715186,22829 -281136,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1Cc1ccco1,0,0.24754561,11387 -281140,CCc1nc2ccccc2n1Cc1ccccc1OC,0,0.46308956,4239 -281146,C=CCN=C(NC#N)SCc1ccccc1Cl,0,0.27448288,9988 -281192,C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC,0,0.6787025,1300 -281235,CCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1,0,0.09842088,21631 -281250,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,0,0.2519952,11142 -281254,COCCCNc1ccnc2c(Cl)cccc12,0,0.34414074,7290 -281258,COc1ccccc1N1CCN(C(=O)c2ccoc2C)CC1,0,0.20875423,13692 -281266,O=C(Nc1ncccn1)c1cccs1,0,0.19975492,14293 -281285,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F,0,0.10841324,20985 -281296,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(C(C)(C)C)c21,0,0.27661481,9889 -281310,CN(C)CCCOC(=O)CCc1ccccc1,0,0.17897461,15805 -281313,COC(=O)c1cc(Br)c(=O)n(CC(C)C)c1,0,0.21125087,13516 -281320,Cc1ccc(S(=O)(=O)NCCSc2nnnn2C)cc1,0,0.19023104,14984 -281343,CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2,0,0.3426635,7331 -281349,O=C(c1ccccc1F)N1CCC(N2CCCCCC2)CC1,0,0.10610248,21134 -281356,CCCC(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(=O)O,0,0.14156239,18647 -281367,CCCn1nc(Oc2nc(SC)nc(N(C)C)n2)ccc1=O,0,0.16222124,16997 -281371,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)s1,0,0.120724104,20149 -281403,O=C(O)CN(c1ccccc1)C1SC(=O)NC1=O,0,0.20119052,14184 -281411,O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2,0,0.52627087,3120 -281435,COc1ccc(C(C)=O)cc1CSCCC(=O)O,0,0.13650723,19043 -281470,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)C(C)(C)N1,0,0.5817196,2367 -281486,N#Cc1nc(-c2cccs2)oc1NCc1ccccc1,0,0.47158158,4093 -281501,O=C(O)CCCC(=O)Nc1ccn(-c2ccccc2)n1,0,0.07822129,22650 -281529,CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32,0,0.37272194,6396 -281559,Cc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1,1,0.7577647,712 -281571,COC(=O)CC1SC(=O)NC1=O,0,0.1393519,18815 -281586,COc1ccc(Br)cc1C1SCCN1S(C)(=O)=O,0,0.27858153,9793 -281589,NC(=O)c1oc2ccc(Cl)cc2c1N,0,0.25264537,11097 -281591,Cc1cc(C)n(CC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)n1,0,0.20290963,14067 -281594,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1,0,0.4302717,4932 -281627,CCSc1nnc(N(CCC(=O)O)CCC(=O)O)s1,0,0.07580585,22720 -281632,Cc1ccc(S(=O)(=O)N(CC(O)CN(C)C)c2ccccc2)cc1,0,0.37081623,6452 -281673,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.15396762,17665 -281687,COc1cccc(-c2nc(N3CCC(C)CC3)c3ccccc3n2)c1O,0,0.785611,523 -281704,Cc1ccc(C#N)c(SCc2cc3c(cc2Cl)OCO3)n1,0,0.6490623,1577 -281711,Cc1cc(C)nc(NC(=O)c2ccc(OC(C)C)cc2)n1,0,0.26574832,10440 -281744,O=C(NC1CCS(=O)(=O)C1)N1CCCCC1,0,0.09500098,21810 -281747,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1cccnc1,0,0.14326772,18496 -281754,COc1ccc2c(c1)nc(N)n2Cc1ccccc1,0,0.46630797,4182 -281760,CC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1,0,0.14614253,18252 -281774,CCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.13535729,19143 -281784,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccco1,0,0.20476317,13937 -281787,CCOC(=O)C(CC(=O)O)N1CCCCC1,0,0.1360564,19083 -281788,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccncc1,0,0.15184246,17834 -281809,CN(C)CCCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.3351347,7594 -281829,COc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.6790664,1293 -281848,Cc1cc(=O)oc(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.40660095,5471 -281868,COc1ccc(NC2CC(=O)N(C)C2=O)cc1,0,0.21290779,13423 -281888,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1cccnc1,0,0.14254023,18561 -281912,CCCOc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC,0,0.11980013,20217 -281917,C=CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.32061037,8077 -281919,CCC1SC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C(=O)OC)cc3)N2C1=O,0,0.20045866,14240 -281921,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccc(OC)c(OC)c1OC,0,0.41631252,5243 -281926,Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.7644216,666 -281932,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12,0,0.57089466,2503 -281937,C=CCOc1nc(-c2ccncc2)nc2ccccc12,0,0.3626959,6705 -281943,CCCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.106622465,21095 -281952,O=C1CCC(=O)N1CN(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.2572518,10865 -281957,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F,0,0.12619515,19802 -281976,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(Br)cc2)c1,0,0.14964463,18000 -281990,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccccn1,0,0.15114848,17894 -281998,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1,0,0.16788976,16599 -282012,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1,0,0.29250687,9161 -282029,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Br)c2)cc1,0,0.26781145,10341 -282044,Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.71901685,1005 -282059,CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1,0,0.60747427,2052 -282078,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCCCC3)c12,0,0.19693212,14477 -282096,COc1ccc(OC)c(C2=Nn3c(nnc3C3CCCCC3)SC2)c1,0,0.42735884,4996 -282110,CC(=NCC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.1430558,18516 -282115,CCN(CC)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.18932347,15043 -282140,Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1,0,0.7668078,643 -282178,CCC(=NCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.24684702,11424 -282187,O=C(NCCN1CCOCC1)c1ccc(=O)oc1,0,0.12055394,20163 -282193,COc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC,1,0.3330033,7654 -282224,CCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCOCC1,0,0.30014297,8863 -282231,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.3737151,6367 -282235,Cc1ccnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.17947799,15779 -282239,CC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.30181837,8790 -282243,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(N)=O)o1,0,0.0715518,22874 -282251,CCOc1ccccc1-n1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.11245391,20724 -282261,CCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC,0,0.21116927,13529 -282262,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.1574816,17378 -282277,COc1ccc(-c2nnc3n2N=C(C)CS3)cc1OC,0,0.250796,11204 -282286,C=CCn1c(O)c(C(CC)=Nc2cc(OC)ccc2OC)c(=O)[nH]c1=O,0,0.22687846,12585 -282301,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1,0,0.66525745,1434 -282307,CC(=NCc1ccco1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.2742452,10004 -282318,COc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.13718969,18991 -282332,COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1,1,0.9582978,9 -282336,O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.13164419,19402 -282347,O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1,0,0.18608448,15280 -282353,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1,0,0.16111787,17084 -282360,COc1cccc(CSc2nnc(-c3ccco3)n2C)c1,0,0.2498843,11261 -282368,C=CCNc1nc(-c2cccc(OC)c2O)nc2ccccc12,1,0.8137099,394 -282385,CCOc1ccc(-c2nnc(SCC(=O)N(CC)CC)n2N)cc1,0,0.070375144,22921 -282386,CCOCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.21884567,13076 -282388,C=C(C)CN(CC)CCC(=O)Nc1ccc(OC)cc1OC,0,0.12188487,20071 -282402,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCC1CCCO1,0,0.08701201,22235 -282467,COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N,0,0.93678147,37 -282472,Cc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1,0,0.43315813,4866 -282483,O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2ccccc12,0,0.4243934,5045 -282484,COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21,0,0.40070322,5629 -282496,CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12,0,0.29370174,9119 -282497,C=C(C)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.19767435,14437 -282512,Cc1cccc(-c2nnc3n2N=C(c2ccccc2)CS3)c1,0,0.5342629,2993 -282516,CCC(=NCc1cccnc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.1966459,14492 -282519,COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.19166023,14884 -282529,COc1ccc(CCn2c(O)c(C=NCCCN(C)C)c(=O)[nH]c2=O)cc1OC,0,0.06946913,22946 -282532,Cn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1,0,0.32050782,8083 -282555,Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1,0,0.1004427,21503 -282559,COc1ccc(Cl)c(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.2006334,14225 -282579,COc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1,0,0.12994438,19528 -282587,CN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)C2CCS(=O)(=O)C2)cc1,0,0.17310548,16215 -282592,CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.14992665,17979 -282593,CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.26798612,10332 -282624,Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1,0,0.43755433,4774 -282630,COc1ccc(C2(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)CCOCC2)cc1,0,0.11134378,20794 -282643,CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OC,0,0.4099455,5394 -282650,CCC(=NCCCN(C)C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.17806326,15863 -282661,CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cnccn1,0,0.1704071,16418 -282678,CCOc1ccc(Cl)cc1CSc1n[nH]c(CC)n1,0,0.359631,6800 -282686,C=CCn1c(O)c(C(CC)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.1899566,14998 -282689,Cn1nnc(NC(=O)c2ccco2)n1,0,0.104685344,21225 -282701,COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1,0,0.6293471,1782 -282743,COc1ccc(C(C#N)Nc2ccccc2OC)cc1,0,0.51106447,3364 -282757,Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1,0,0.17871921,15822 -282761,CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC(C)O1,0,0.48136106,3914 -282762,COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2,0,0.11348513,20657 -282768,C=CCn1c(O)c(C(C)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.15589581,17513 -282769,CC(=NCc1ccco1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.15882206,17263 -282832,C=CCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.13576353,19106 -282836,Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1,0,0.17440276,16110 -282839,CCCCn1c(O)c(C(CC)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.21399528,13369 -282841,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N,0,0.28788233,9354 -282849,Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.33931655,7438 -282850,NCCc1nnc(SCc2ccccc2F)o1,0,0.11412458,20619 -282854,N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2Cl)o1,0,0.37361813,6371 -282864,CCN(CC)C(=O)COn1c(SCC(=O)N(CC)CC)nc2ccccc2c1=O,0,0.07408753,22780 -282869,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.23145856,12296 -282875,CN(C)c1ccc(CN(C(=O)COc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.13335817,19274 -282881,CC(=NCCN1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.15983005,17181 -282883,CC(=NCC1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.22200117,12892 -282885,CC(=NCCCO)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17687073,15951 -282887,O=C(NCc1ccccn1)c1ccc(=O)oc1,0,0.09464897,21832 -282912,Nn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.28882203,9313 -282921,Cc1cccc(CSc2nnc(-c3ccco3)n2C)c1,0,0.25513628,10965 -282932,CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O,0,0.1580472,17316 -282933,CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1,0,0.4963785,3641 -282934,COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1O,0,0.77909315,566 -282937,COc1ccc(-c2nnc3sc(C4CCCCC4)nn23)cc1OC,0,0.19266365,14806 -282938,CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.6608495,1465 -282948,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1,0,0.12307409,19978 -282973,Cc1ccc(OCC(=O)N(C)CCc2ccccn2)cc1,0,0.14314063,18508 -282978,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccco1,0,0.13192329,19374 -282990,CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.14839303,18087 -282997,COc1ccccc1-c1nnc2n1N=C(C)CS2,0,0.30859715,8535 -283024,CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12,0,0.4137855,5298 -283036,C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,0,0.22151364,12924 -283054,C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cnccn1,0,0.2829121,9576 -283061,Cc1ccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c(C)c1,0,0.13799226,18921 -283062,COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1,1,0.96789414,3 -283090,COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC,0,0.24846165,11345 -283095,CCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.24834828,11347 -283102,CC(C)(C)C1=Nn2c(nnc2C2CCCCC2)SC1,0,0.2809637,9677 -283117,CCOc1nc(C)ccc1-c1noc(C)n1,0,0.34870228,7144 -283145,O=C(O)C1CCCN1c1ncnc2c1oc1ccccc12,0,0.36116156,6751 -283154,CC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.13304658,19291 -283156,Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2ccco2)cc1,0,0.097300254,21697 -283160,CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(F)cc1,0,0.27109468,10171 -283168,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1OC,0,0.34905958,7140 -283178,COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccncc3)SC2)c1,0,0.41197303,5337 -283192,CCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.23703162,11961 -283195,CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.151118,17896 -283222,N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1,0,0.7752187,586 -283230,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.49621326,3645 -283237,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccc(OC)cc1,0,0.17420386,16131 -283247,CCOC(=O)CSc1nncc2ccc(OC)c(OC)c12,0,0.25781676,10836 -283267,C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.40339583,5549 -283270,C#CCSc1nnc(-c2cccc3ccccc23)o1,0,0.29207623,9172 -283272,CCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)cnc21,0,0.4638483,4221 -283292,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.10028596,21520 -283294,CC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.16413683,16851 -283324,COc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1,0,0.33952898,7428 -283328,COCCCNc1oc(-c2ccccc2OC)nc1C#N,0,0.31961745,8115 -283332,CCOC(=O)CCN=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.102263995,21394 -283348,Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1,0,0.07896566,22629 -283359,C[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.11526076,20537 -283374,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.28548306,9465 -283404,CC(C)OCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.2077026,13747 -283454,N#Cc1nc(-c2ccco2)oc1N1CCOCC1,0,0.18197511,15607 -283460,CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1,1,0.22583722,12653 -283462,CCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)OC,0,0.12542506,19847 -283475,CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.6085292,2037 -283487,COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1,0,0.14280917,18535 -283499,CCCCNC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.14139666,18657 -283509,CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.12458211,19890 -283522,CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.3150822,8301 -283529,CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1,0,0.67720234,1319 -283534,COc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.61771446,1916 -283535,C[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O,0,0.65628344,1512 -283538,O=C(COc1ccccc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.12640908,19782 -283546,CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C,1,0.22426051,12760 -283556,C=CCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.11932157,20246 -283578,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0,0.17947856,15778 -283598,c1ccc2c(c1)oc1c(NCCCN3CCOCC3)ncnc12,0,0.4952127,3668 -283615,C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.555286,2708 -283622,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1,1,0.9482878,20 -283636,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.33921072,7441 -283647,Cc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1,0,0.37530607,6329 -283662,COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.15608193,17497 -283687,COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1,0,0.53043145,3053 -283691,CCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1,0,0.65798736,1494 -283695,COc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.79436916,484 -283711,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.18207413,15596 -283723,O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O,1,0.5572861,2677 -283746,N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1,0,0.43872914,4746 -283749,COC(=O)[C@H](CCSC)NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.11060507,20848 -283751,CSCC[C@H](NC(=O)NCc1ccccc1F)C(=O)O,0,0.08098368,22524 -283779,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)c1,0,0.2406757,11772 -283799,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.2662531,10415 -283826,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.35713273,6888 -283827,CCOc1ccccc1C(=O)N(C)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.30591527,8632 -283830,CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.7126859,1041 -283861,CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1,0,0.32027587,8094 -283876,CCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.23361328,12149 -283895,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1)c1cc2ccccc2o1,0,0.37200144,6421 -283899,CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1,0,0.15773393,17352 -283908,CSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.13394295,19227 -283909,O=C(O)C1Sc2[nH]c(=O)sc2C2c3cc(Cl)ccc3OC(=O)C12,0,0.35788095,6859 -283911,CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.32129303,8048 -283921,O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21,0,0.49939016,3581 -283933,Cc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.5559672,2699 -283943,CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.6100892,2018 -283956,CCCCn1c(O)c(C=NC2CCCCC2N)c(=O)[nH]c1=O,0,0.27188215,10125 -283966,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.20376869,14002 -283971,CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12,1,0.9396938,33 -283974,CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.07764185,22669 -283989,COc1ccccc1C1SCCN1S(C)(=O)=O,0,0.23342638,12160 -284021,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccncc1,0,0.17023923,16432 -284036,COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)c1,0,0.21439247,13352 -284050,COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1,0,0.5447512,2845 -284063,CCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1,0,0.6475876,1595 -284075,O=C(O)c1ncn(Cc2ccccc2)c1C(=O)O,0,0.16672032,16690 -284083,CC(=O)c1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.181251,15656 -284086,CCCc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2,0,0.63976026,1673 -284091,COCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(OC)cc1)N2,0,0.124359615,19908 -284112,Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccncc4)n(CCCOC(C)C)c3nc12,1,0.8861173,122 -284144,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.19555654,14579 -284145,CCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.23683365,11968 -284155,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.3165098,8246 -284158,Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(N3CCOCC3)cc2n(C)c1=O,0,0.31544015,8285 -284187,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.20043445,14244 -284194,CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16875874,16529 -284216,C=CCC(NCCCO)c1cccc(OC)c1OC,0,0.16469978,16811 -284218,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.19752996,14447 -284223,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccn1,0,0.3381825,7490 -284243,COc1cccc(Cn2c(Oc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.39289463,5847 -284250,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCCC3)cnc12,0,0.35429054,6989 -284303,Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1,0,0.5840479,2335 -284312,CCN1C(=O)C(NC(C)=O)c2cc(Br)ccc21,0,0.20493782,13923 -284324,CCOC(=O)Cc1nnc(NC(=O)c2cccc(OCC)c2)s1,0,0.22982903,12406 -284339,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1,0,0.18436332,15423 -284342,CCn1c(=O)c(C(C)=O)nc2ccccc21,0,0.16394019,16864 -284345,CCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-],0,0.29045817,9232 -284350,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C,0,0.2618634,10619 -284371,CCc1ccccc1NC(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.19446532,14665 -284387,Cc1cc(SCC(=O)Nc2ccccc2)nc(C)n1,0,0.20464016,13947 -284398,C=CCn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.2707669,10192 -284406,COn1cnnc1-c1ccccc1,0,0.2542153,11013 -284409,COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1,0,0.18356365,15481 -284418,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccco3)[nH]c2c1,0,0.63558567,1713 -284424,Cc1c(C)c2cc(Cl)c(OCc3nn[nH]n3)cc2oc1=O,0,0.27431282,9999 -284428,CCN(CC)CC(=O)c1c[nH]c2ccc(C)cc12,0,0.2856094,9457 -284470,CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.13520996,19152 -284504,CCCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.13500282,19165 -284521,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.23274773,12194 -284526,CCOc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.7728914,600 -284538,CCc1nc(SCCO)c2oc3ccccc3c2n1,0,0.6340926,1735 -284556,O=C(NCc1ccco1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.1590114,17244 -284586,Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1,0,0.24931188,11301 -284595,CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)cc1,0,0.17415768,16134 -284602,Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccc(F)cc1,0,0.77578664,581 -284636,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1,0,0.248039,11363 -284694,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.1543746,17625 -284702,CC(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0,0.22892877,12473 -284719,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)c2ccccc2)n1,0,0.30080706,8831 -284747,O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1,0,0.08145582,22503 -284751,CCCOn1c(OCC(C)C)nc2ccccc2c1=O,0,0.29147553,9196 -284773,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCCN1CCOCC1,0,0.13727957,18983 -284775,CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1,0,0.3412652,7366 -284789,Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SC(C)C)n23)CC(C)(C)OC4)n1,0,0.2781315,9823 -284802,CC1=Nn2c(nnc2-c2cc(C)[nH]n2)SC1,0,0.19439569,14669 -284807,CC(C)OC(=O)CSc1nc2ncccc2[nH]1,0,0.18612088,15276 -284810,Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1,0,0.5972862,2160 -284812,C=CCN1C(=NC(=O)CCCC(=O)O)SC2CS(=O)(=O)CC21,0,0.09882819,21605 -284823,CC1CN(C2CCCCC2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.18024266,15728 -284828,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1,0,0.25546178,10953 -284838,CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1,0,0.5247341,3146 -284865,CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.17290078,16234 -284877,CC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21,0,0.53621525,2964 -284881,CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1,0,0.37299272,6390 -284909,COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.40517402,5501 -284928,COc1ccc(-c2nnc(SCC#CCO)o2)cc1OC,0,0.22091623,12963 -285004,CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2)n2ncnc2N1,0,0.27961707,9740 -285021,Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21,0,0.39067385,5907 -285034,COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)ccc1O,0,0.3531736,7033 -285065,Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)c1,0,0.677099,1321 -285075,COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.26445907,10496 -285122,COCC(C)NC(=O)C1CC(c2cccc(Br)c2)=NO1,0,0.29168856,9189 -285136,COc1ccccc1-c1noc(-c2cccnc2)n1,0,0.26914996,10280 -285141,COc1ccc(CCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)cc1OC,0,0.13043903,19500 -285142,CN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.47389722,4047 -285144,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.124906905,19870 -285146,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)CC1,0,0.14656529,18218 -285154,C=CCn1c(NCCOC)nc2c1c(=O)n(C)c(=O)n2C,0,0.15273191,17765 -285155,CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.49886414,3591 -285168,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.13682729,19023 -285173,Cc1nc2nc(CSc3nnc(C)s3)cc(=O)n2[nH]1,0,0.104920365,21203 -285177,CC(C)CCN1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.1038995,21288 -285180,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,0,0.30096754,8824 -285198,Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2,0,0.18166873,15630 -285207,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2o1,0,0.667761,1405 -285216,COc1cc(OC)cc(-c2nc(-c3ccccc3OC)no2)c1,0,0.39494216,5800 -285231,C=CCn1c(Cc2nc3ccc(Cl)cc3[nH]2)n[nH]c1=S,0,0.4814089,3912 -285243,Brc1ccc(-c2nc(-c3cccnc3)no2)o1,0,0.24136683,11733 -285257,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.5451691,2843 -285266,Cn1cccc1CNCCc1ccccc1F,0,0.15769093,17358 -285285,CC(C)OCCCNc1ncc2c(n1)CC(c1ccc(N(C)C)cc1)CC2=O,0,0.46328276,4236 -285313,Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21,0,0.1963322,14520 -285325,COc1ccc(Oc2ncnc3c2oc2ccc(Br)cc23)cc1,0,0.66261876,1452 -285339,COc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.23676828,11975 -285346,COc1cc(CO)cc(Br)c1OCc1cccnc1,0,0.45637897,4371 -285374,CCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(OC)c1,0,0.17280881,16244 -285377,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)cc1,0,0.4648925,4209 -285381,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCOCC2)[nH]1,0,0.21455522,13343 -285384,CCC(C)N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.20492624,13925 -285396,CCCc1nc2oc3c(NCCOCCO)ncnc3c2c2c1COC(C)(C)C2,0,0.669408,1384 -285404,COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCCC3,0,0.49347004,3698 -285407,CC(C)Cn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.5286157,3092 -285413,Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1,0,0.26308617,10567 -285421,CC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.24669486,11433 -285422,COc1ccccc1-c1nn2c(C(F)(F)F)nnc2s1,0,0.3342183,7624 -285430,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.2202059,13013 -285446,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cnccn2)cc1,0,0.1922604,14844 -285450,CCC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.26915872,10279 -285469,O=C(NCCCN1CCOCC1)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O,0,0.5038246,3497 -285484,C/C(=N\O)C(C)(C)NC(=O)Nc1ccc(Cl)cc1,0,0.30339697,8735 -285526,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl,0,0.32281157,7984 -285537,COc1cc(-c2noc(-c3cccs3)n2)cc(OC)c1OC,0,0.44537145,4614 -285542,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.3026685,8761 -285553,COC(=O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1,0,0.2838026,9530 -285570,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCOCC1,0,0.08945944,22106 -285595,Cc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.33554366,7574 -285614,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1,0,0.42497396,5033 -285620,CCCc1cc(=O)n2[nH]c(C)nc2n1,0,0.12063377,20157 -285623,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1,0,0.5500691,2767 -285645,COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC,0,0.60817826,2042 -285697,COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2C1c1ccc(Cl)cc1,0,0.50690484,3443 -285704,CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21,0,0.63225275,1748 -285706,CCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.1274097,19716 -285717,CN1CCN(Cc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CC1,0,0.11176049,20761 -285727,COCCCn1c(C(C)C)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.2586508,10797 -285730,COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F,0,0.5657918,2557 -285779,CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,0,0.3811367,6165 -285790,COc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O,0,0.2894939,9284 -285812,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.22178379,12908 -285815,Cc1cccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)c1,0,0.1696163,16476 -285837,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1,0,0.15639272,17470 -285859,CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2871411,9396 -285866,COc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1,0,0.19468279,14643 -285871,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.6070521,2056 -285895,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1,0,0.5661631,2553 -285897,COc1ccc(-c2noc(CCCC(=O)O)n2)cc1,0,0.14814004,18104 -285907,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCO)CC(C)O1,0,0.18479577,15375 -285915,COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1,0,0.39935228,5678 -285938,Cc1ccc(NC2=NC(c3ccc(C)cc3)n3c(nc(C)cc3=O)N2)cc1,0,0.5703374,2509 -285960,COc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC,0,0.18659665,15237 -285971,COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.8789597,137 -285996,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.9274994,44 -286005,CC[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.64554507,1612 -286008,CC(C)(C)c1ccc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c1,0,0.8414475,267 -286033,C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc(Br)c1,0,0.51788485,3264 -286034,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1,0,0.6081123,2044 -286053,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1F,0,0.7453579,802 -286068,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCCC12,0,0.14129025,18665 -286074,C[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.64876896,1582 -286083,CCOC(=O)C1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC,0,0.26317665,10561 -286093,CCOC(=O)C1(C)C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1C(=O)OC,0,0.40634698,5477 -286103,COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)cc32)cc1,0,0.6434601,1640 -286117,C=C1c2ccccc2O[C@H](C(=O)OCC)[C@H]1OC,0,0.29112267,9207 -286127,Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(Cl)cc2)c1,1,0.9342209,40 -286138,Nc1ccc(-c2ccccc2)cc1,0,0.4086697,5429 -286172,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)N1CCCCC1,0,0.13532875,19145 -286181,Cc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1,0,0.17711088,15928 -286189,CC1CCCC12NC(=O)NC2=O,0,0.12932138,19566 -286190,CC(C)CC1CCCC12NC(=O)NC2=O,0,0.20677336,13815 -286195,COc1cc(C2c3cc(O)c(OC)cc3CC(C(=O)O)C2CO)ccc1O,0,0.7275471,920 -286199,CC1(C)OC2OC3C(CNCCO)OC(c4ccccc4)OC3C2O1,0,0.40397933,5528 -286245,COc1c2c(cc(O)c1C(C)=O)OC(C)(C)C=C2,0,0.40286088,5561 -286255,Cn1c(=O)c2c(nc(C(O)c3ccccc3)n2C)n(C)c1=O,0,0.23238243,12223 -286265,Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12,0,0.33232182,7683 -286285,CC(=O)OC1(C(C)=O)CCC2C3CC4OC45CC(O)CCC5(C)C3CCC21C,0,0.2966273,9008 -286301,CSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.52593905,3127 -286318,CC1(C)CCC(=O)c2ccccc21,0,0.24952632,11284 -286358,CC1CN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.12258598,20015 -286387,ClCC(CNCc1ccccc1)c1ccccc1,0,0.51791954,3263 -286403,O=C1NC(=O)N(Cc2ccccc2)CC1Br,0,0.21714002,13181 -286492,O=C(O)C1(Nc2ccc(Br)cc2)CCCC1,0,0.24922599,11306 -286520,O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,0,0.39101154,5895 -286527,COCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.18358892,15477 -286529,Cc1ccc(NC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1C,0,0.76900953,631 -286537,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.2352169,12055 -286540,COC(=O)C[C@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)C(=O)OC,0,0.1505603,17938 -286557,CCOC(=O)CC[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OCC,0,0.10349838,21311 -286560,Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O,0,0.040118583,23493 -286563,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C,0,0.34817672,7163 -286566,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.44072258,4704 -286571,CC(OC(=O)Nc1cccc(Cl)c1)C(=O)OC1CCCCC1,0,0.21032062,13585 -286573,CC(=NNc1ccc([N+](=O)[O-])cn1)c1ccc(N)cc1,0,0.31354597,8355 -286588,CCOP(=S)(OCC)N1CC1,0,0.24115846,11744 -286638,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)COCc2ccccc2)[C@@H](O)[C@H]1O,0,0.35021967,7110 -286665,C#CC(C)(O)C1CC(CC(=O)O)C1(C)C,0,0.1947573,14635 -286690,O=C1CC(C(=O)O)NC(=S)N1,0,0.13408226,19216 -286715,N#CC(OC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.35968933,6799 -286724,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18750538,15161 -286726,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.68984276,1216 -286738,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.22681499,12591 -286767,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1,0,0.23702528,11962 -286772,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.6693666,1386 -286776,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1141167,20620 -286779,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.10351652,21310 -286789,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.3660963,6590 -286820,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1,0,0.56880474,2528 -286826,C/C(Cl)=C/Cn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.36377227,6675 -286852,NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1,1,0.89551395,94 -286875,COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC,0,0.87829334,140 -286889,COc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.16544545,16765 -286923,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCc1ccco1,0,0.17150572,16345 -286947,CCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C1=O,0,0.25070432,11210 -286974,CCOC(=O)c1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1,0,0.35709503,6890 -287019,COc1ccc2cc(C[C@@H]3CC[C@@H](CO)O3)ccc2c1,0,0.4266694,5007 -287021,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc4cc(OC)ccc4c3)O2)C(=O)NC1c1ccccc1,0,0.7022382,1128 -287029,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.6453909,1615 -287032,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.5575393,2670 -287037,CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)N(C)C1C,0,0.33306438,7651 -287067,CCCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.26145595,10643 -287081,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1,0,0.42183986,5100 -287084,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)C1c1ccc(C(F)(F)F)cc1,0,0.3812127,6162 -287087,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.12195163,20064 -287088,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.2596064,10732 -287089,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.2322819,12235 -287111,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.26353925,10546 -287129,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.08285282,22438 -287149,CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C,0,0.27467048,9975 -287155,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.14200039,18610 -287192,CCCN(CCC)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC,1,0.2130392,13415 -287209,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1,0,0.25696483,10877 -287221,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccncc1,0,0.3275229,7827 -287231,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.30732295,8586 -287239,CCOC(=O)N1CCN(C(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)CC1,0,0.33280027,7662 -287255,COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.1786334,15829 -287256,COc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)c1,0,0.1806499,15699 -287264,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1F,0,0.30468723,8682 -287267,CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3,1,0.64239633,1650 -287269,CCOC(=O)N1CCN(c2c(N3CCN(c4cccc(C)c4C)CC3)c(=O)c2=O)CC1,0,0.2721971,10107 -287277,COc1cc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.31355938,8353 -287297,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.5070313,3441 -287304,Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCC(C)C4)CC2)c1,0,0.17263715,16258 -287309,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OC,0,0.5936713,2216 -287340,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.15923037,17221 -287346,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.074263066,22768 -287347,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.12966263,19543 -287353,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.08118186,22512 -287354,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C(=O)N1CC3,0,0.1831761,15508 -287362,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.1795122,15774 -287368,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.06689762,23028 -287419,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.19119233,14908 -287436,C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O,0,0.23564427,12036 -287445,O=S1(=O)c2ccc(Br)cc2OC(COCc2ccccc2)CN1Cc1ccccc1,0,0.7347144,875 -287448,CCN1Cc2c(cc(OC)c(OC)c2OC)-c2ccccc2S1(=O)=O,0,0.51335806,3340 -287450,C=CCN(c1ccccc1C(=O)OC)S(C)(=O)=O,0,0.16483746,16806 -287468,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1ccc(F)cc1,0,0.27778548,9839 -287473,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1,0,0.1745347,16098 -287480,CCCCNS(=O)(=O)CCNCCc1ccccc1,0,0.23022783,12380 -287481,CCCCNS(=O)(=O)CCNCc1ccco1,0,0.20379171,13999 -287487,COC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCNC1CCCC1,0,0.19426861,14680 -287524,COCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2,0,0.12248389,20020 -287574,CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.8782493,141 -287587,O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21,0,0.4561419,4373 -287611,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.36819538,6524 -287617,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(C)cc1,0,0.9653435,4 -287639,CC(C)c1nc2oc3c(N4CCN(C)CC4)ncnc3c2c2c1CCC2,0,0.7776257,572 -287641,CCOc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,1,0.9501661,17 -287664,Cc1ccc(C2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)o1,0,0.5382136,2944 -287667,Cc1nc2nc(CSc3nnc(C)s3)cc(=O)n2[nH]1,0,0.104920365,21204 -287671,COc1ccc2oc(C(=O)c3ccccc3)c(NC(=O)CN3CCN(C)CC3)c2c1,0,0.28682104,9405 -287686,CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)sc2c1CCCC2,1,0.74116874,826 -287690,COc1cccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)c1,0,0.54617876,2820 -287701,COc1ccc(C2CC(c3cccc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.86856115,172 -287705,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4F)no3)CC2)c1,1,0.42118612,5121 -287710,CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCC)ccc1-2,0,0.8039558,438 -287742,C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCCCC1,0,0.6198051,1891 -287746,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.23125519,12309 -287761,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.13249509,19337 -287766,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.66474366,1436 -287784,CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21,0,0.24985911,11264 -287788,C/C(Sc1nnc(Cc2ccccc2)o1)=C(\O)c1ccccc1,0,0.19609945,14538 -287793,O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.4717296,4088 -287810,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C(=O)OC)cc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.112278864,20736 -287818,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21,0,0.09814281,21654 -287828,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(OC)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.08040026,22557 -287832,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21,0,0.121323675,20112 -287863,COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(O)cc1)=[N+]2C,1,0.87452215,152 -287881,O=C1OCc2ccc([N+](=O)[O-])cc21,0,0.25425065,11010 -287891,CCN(c1ccccc1)c1nc(Cl)nc2c1cnn2C,0,0.46688277,4172 -287893,Oc1ccc(-c2nccs2)cc1,0,0.4022771,5578 -287898,CC1CC2(C)C(=CC1=O)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.26940024,10267 -287909,CCC(=O)c1cccc(-c2ccccc2)c1CC,0,0.46473148,4211 -287919,O=C1CCCCCN1C(=O)c1ccccc1,0,0.12491135,19869 -287925,COc1ccc(-c2nnc(N)s2)cc1OC,0,0.22361268,12798 -287930,OC(Cc1ccnc2ccccc12)C(Cl)(Cl)Cl,0,0.38810045,5977 -287943,O=C(CN1CCN(CC(=O)c2ccccc2)CC1)c1ccccc1,0,0.33037463,7739 -287954,O=C(O)CSc1nc2ccc(Br)cc2[nH]1,0,0.23081252,12340 -287963,CCCCC1(CC)COP(=O)(OCC(Cl)(Cl)Cl)OC1,0,0.19793306,14420 -287974,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2,0,0.8188718,363 -287998,CCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)SCc1ccccc1,0,0.32785878,7815 -288019,CC(C)Cn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.26054987,10681 -288026,O=C(CSc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.27467683,9974 -288057,Cc1cc(C)c(C(=O)CC(=O)c2cccnc2)c(C)c1,0,0.27192923,10119 -288107,S=c1nc[nH]c2c1ncn2-c1ccc(Cl)cc1,0,0.5051099,3473 -288116,Cc1ccc(Nc2nc(Cl)nc3ncn(C)c23)c(C)c1,0,0.5680255,2535 -288119,O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl,0,0.27020025,10218 -288132,Cc1ccc(-c2csc(/C=C3/SC(C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1,1,0.6292312,1784 -288174,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1C,0,0.10405679,21274 -288181,O=C(O)c1ccc(-n2ncc3c2/C(=C\c2cccc([N+](=O)[O-])c2)CC3)cc1,0,0.6251085,1826 -288198,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.057493664,23271 -288209,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,0,0.1943215,14675 -288210,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(Cl)C(O)CC21C,0,0.22495662,12707 -288214,O=C(O)c1ccccc1CC(CCc1ccccc1)C(=O)O,0,0.10788938,21023 -288231,COc1cc(C(=O)C(=O)c2ccc(OC)c(OC)c2)ccc1O,0,0.36197972,6724 -288243,CCOc1ccc2c(S(=O)(=O)O)cccc2c1[N+](=O)[O-],0,0.39178175,5876 -288254,Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1,0,0.8729802,161 -288266,CCC1([N+](=O)[O-])COC(c2ccc(C(C)C)cc2)OC1,0,0.40391627,5532 -288272,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)CCC(=O)O)cc2)CC1,0,0.1663738,16711 -288294,Nc1nc2cc(Cl)c(Br)cc2o1,0,0.53130746,3035 -288301,Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1,0,0.113584824,20650 -288331,Cc1cc(C)c(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])c(C)c1,1,0.44689304,4592 -288344,Cn1nc(CC#N)c2c(=N)n(N)cnc21,0,0.21837354,13104 -288347,CCOC(=O)C1=NNC(C(=O)OCC)C1C(=O)OCC,0,0.13699462,19006 -288360,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCCCC2)cc1,0,0.14721335,18165 -288382,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],0,0.38292593,6111 -288405,O=c1c2ccccc2oc2cc(Br)ccc12,0,0.6866161,1238 -288433,COC(=O)c1cc2ccccc2c([N+](=O)[O-])c1O,0,0.40693945,5462 -288448,O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12,0,0.67903805,1294 -288453,O=S(=O)(Oc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.47078907,4106 -288471,N#CC(=Nc1ccccc1)c1ccccc1,0,0.48844197,3792 -288476,O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.5861517,2306 -288482,Nc1nc2c(nnn2Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1,0,0.25150186,11167 -288492,CCOC(=O)c1[nH]c(=S)[nH]c1C,0,0.20339806,14028 -288513,O=C(C=NNc1ccccc1)c1ccccc1,0,0.5165861,3281 -288546,CCNc1ncnc2[nH]ncc12,0,0.21071115,13562 -288560,CCOc1ccccc1C=C1SC(=S)NC1=O,1,0.6777068,1312 -288563,O=C1NC(=S)SC1=Cc1ccc(Cl)cc1,1,0.7221556,968 -288592,COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07321131,22809 -288614,O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.20947422,13643 -288615,COc1cccc(C=CC(=O)C=CC=Cc2ccccc2)c1,1,0.70864993,1070 -288625,Nc1cccc2c(=O)[nH][nH]c(=O)c12,0,0.2875366,9372 -288645,O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1)c1ccccc1,0,0.31984264,8112 -288660,CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)cc1,0,0.24885862,11327 -288692,CC(=O)Nc1ccc(/C=N/Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])cc1,0,0.5554036,2706 -288699,CCC1([N+](=O)[O-])COC(c2ccc(OC)cc2)OC1,0,0.32192424,8022 -288700,CCC1([N+](=O)[O-])COC(C=Cc2ccccc2)OC1,0,0.57572055,2445 -288726,CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21,0,0.17654835,15972 -288732,[O-]C(=C(C(=S)Nc1cccc2ccccc12)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.6075833,2051 -288764,CC1C(=O)c2ccccc2CC1C(=O)O,0,0.2210694,12951 -288766,CCOC(=O)CC1=CCc2c1ccc(OC)c2OC,0,0.35828114,6847 -288782,COc1ccc(CCc2ccc3ccccc3n2)cc1,1,0.56040496,2627 -288799,CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.79520494,477 -288830,C[C@@H]1CN[C@@H](CCO)/C1=C\c1ccccc1,0,0.26701078,10383 -288834,CCOC(=O)c1cc2c(c(CCO)n1)[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.24803525,11364 -288890,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1ccccc1-2,0,0.7202464,995 -288892,Nc1ccc2c(c1)C(=O)c1cc(Cl)c(Cl)cc1-2,0,0.8128574,399 -288910,Nc1ccccc1C=C1Cc2ccccc2C1=O,0,0.7532897,738 -288925,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC,0,0.11177116,20758 -288946,NC(Cc1ccc(O)cc1)C(=O)NN=Cc1ccc(N(CCCl)CCCl)cc1,0,0.87574625,147 -288962,CCOC(=O)C1C(=O)NC(C(=O)OCC)(C(=O)OCC)C1CC,0,0.11386252,20630 -288964,CCCCCC1C(C(=O)OCC)C(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.11601828,20479 -288986,CN1C(=O)NC(=O)C2(CCCC2)C1=O,0,0.19276114,14802 -289007,COC(=O)CC1=C(c2ccc([N+](=O)[O-])cc2)CCC1=O,0,0.25145677,11169 -289009,CCC1(C)CN=C(c2ccccc2)NC1,0,0.36091617,6761 -289018,Oc1cccc(CN2CCOCC2)c1O,0,0.23213811,12250 -289019,CN(Cc1cc(Cl)cc(Cl)c1O)Cc1c(O)ccc2ccccc12,1,0.83378404,294 -289026,O=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-],0,0.36880973,6506 -289039,Cc1cc(-c2ccccc2)cc(C)n1,0,0.2807935,9691 -289067,CC(=O)Nc1c(C(=O)O)ccc(C)c1OCc1ccccc1,0,0.08692082,22238 -289082,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1,0,0.47669765,4008 -289085,O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1,0,0.42676765,5005 -289088,O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.24149603,11730 -289104,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(F)cc1,0,0.22038561,13001 -289116,COc1cccc(C(=O)NNC(=O)c2cccc3ccccc23)c1,0,0.21404791,13366 -289122,COc1cc2cncc(Cc3ccccc3)c2cc1O,0,0.67446774,1345 -289127,O=CNc1cc2c(cc1Br)-c1ccccc1C2O,0,0.74956,770 -289134,CN(C=O)c1ccc(CSc2ccccc2)cc1,0,0.28186688,9632 -289135,CN(C)c1ccc(CSc2ccccc2)cc1,0,0.29703125,8985 -289167,Nc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2,0,0.61062044,2007 -289187,Cc1ccc(N=Cc2ccccc2O)cc1Cl,0,0.58250964,2352 -289202,CCOC(=O)C1(C(N)=O)OC1(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.3308976,7720 -289213,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1,0,0.35568273,6930 -289226,CC12CCC(C)(O1)C1C(=O)N(c3nccs3)C(=O)C12,0,0.18559328,15319 -289266,CC(=O)N(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1,0,0.5391111,2930 -289269,CC(=O)Nc1c(Cl)c2c(c(Cl)c1Br)-c1ccc(Cl)cc1C2,0,0.8202659,357 -289271,O=C(O)c1cccc2c1Cc1cc(Cl)ccc1-2,0,0.25806612,10818 -289315,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,0,0.32892856,7774 -289324,C=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C,0,0.18215668,15593 -289327,CC(C)(C)OC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1,0,0.28127536,9659 -289367,NC(=O)C1C2CCC(C2)C1C(N)=O,0,0.1862372,15270 -289400,OCC1(CO)CC2(C1)CC(CO)(CO)C2,0,0.26521853,10462 -289405,CC(C)Sc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.60823977,2041 -289429,O=c1[nH][nH]c(=O)c(Cl)c1Cl,0,0.3444721,7280 -289436,N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.08733754,22222 -289446,CCOc1ccccc1C=NNC(=O)CCCCC(=O)NN=Cc1ccccc1OCC,0,0.6510263,1556 -289451,CC1=CC2C(C3C=CC2(C)C(=O)C3(C)O)C(C)(O)C1=O,0,0.40327546,5551 -289469,O=C1NC(=S)SC1=Cc1ccccc1Br,1,0.6656619,1431 -289492,CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.31656557,8243 -289508,COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1C(NC(C)=O)CC2,1,0.7150806,1034 -289519,O=[N+]([O-])c1ccccc1C=NNC(=S)NN=Cc1ccccc1[N+](=O)[O-],1,0.7378544,854 -289557,Cc1ccc2c(C)cccc2c1,0,0.398162,5709 -289558,O=C1C(=Cc2ccccc2)N2CCC1CC2,0,0.34719962,7199 -289563,CCOc1ccccc1C=NNC(=O)C(=O)NN=Cc1ccccc1OCC,0,0.7207089,986 -289592,O=[N+]([O-])c1[nH]cnc1Br,0,0.3001794,8859 -289610,O=C(C=Cc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.668203,1398 -289617,COc1ccc(C(=Cc2ccccc2)C(=O)O)cc1,0,0.52026623,3226 -289620,OCCn1cnc2c(SCc3ccccc3)ncnc21,0,0.3548765,6967 -289652,Cc1cccc2c1CCCC2=O,0,0.31640148,8253 -289700,COP(=S)(OC)SCn1nnc2ccccc2c1=O,0,0.17755511,15901 -289703,O=C(CC(=O)c1ccccc1)c1ccccc1,0,0.27212924,10111 -289717,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1,0,0.22356342,12804 -289719,COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,0,0.16599873,16730 -289727,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(N2CCOCC2)c1,0,0.17267044,16253 -289905,CCN1C=C(C(C)=O)C(=O)CC1,0,0.14895868,18044 -289909,CCCCN1C=C(C(=O)OCC)C(=O)CC1,0,0.16933607,16488 -289922,CCOC(=O)C1CC2=C(CCCC2=O)NC1=O,0,0.20587562,13866 -289924,CCOC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O,0,0.26764974,10350 -290005,O=c1[nH]cnc(O)c1Nc1cccc(Cl)c1,0,0.4858017,3840 -290010,C=CCc1cc(CN2CC(C)OC(C)C2)c(O)c(OC)c1,0,0.31315687,8376 -290031,O=C1C=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21,0,0.57806647,2420 -290042,CC(=NNC(=O)c1ccncc1)c1cccc(Br)c1,0,0.28076774,9693 -290110,Cc1cc(Br)ccc1Nc1nc(N)nc(N)c1N=O,0,0.5953432,2193 -290125,CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)(NC(C)=O)C(=O)OCC,0,0.36686882,6567 -290135,CCCCC1(C2CCCC2)NC(=O)NC1=O,0,0.2064582,13829 -290137,CCC(C)C1(C2CCCC2)NC(=O)NC1=O,0,0.22813644,12506 -290156,Nc1ncnc2c1cnn2C1CC(O)C(CO)O1,0,0.25781855,10835 -290166,O=C1NCCNC1c1ccccc1,0,0.19260351,14809 -290172,ON(CCc1ccccn1)Cc1ccccc1,0,0.1824518,15561 -290178,CN(C(=O)C=Cc1ccco1)c1ccccc1,0,0.4700986,4122 -290199,CCOC(=O)Nc1cc(NC(=O)OCC)ncn1,0,0.1568366,17429 -290222,OCCN(Cc1ccccc1)Cc1ncccc1O,0,0.24294618,11641 -290248,Fc1ccc(NC(=S)NN=Cc2ccccc2Cl)cc1,0,0.6085905,2036 -290251,CN(C)c1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1,1,0.5570278,2682 -290265,Cc1c[n+]([O-])ccc1[N+](=O)[O-],0,0.22556847,12666 -290298,COc1ccc([N+](=O)[O-])c(O)c1C(C)=O,0,0.22756405,12535 -290310,Cc1cccc(Oc2ncccc2[N+](=O)[O-])c1C,0,0.3873741,6002 -290353,CCCCNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.18183698,15619 -290357,O=C(O)CNC(=O)C1(NC(=O)OCc2ccccc2)CCCC1,0,0.097892456,21671 -290381,CCOC(=O)Nc1c(Cl)[nH]c(=O)n(C)c1=O,0,0.16442573,16828 -290384,Nc1ccc(C=C2C=Cc3ccccc32)cc1,0,0.690859,1207 -290389,C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1,0,0.14972702,17993 -290393,COc1ccc(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2cccc(Br)c2)cc1,0,0.2999897,8872 -290399,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.32006308,8105 -290403,Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,0,0.4329074,4871 -290421,COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)C(=O)Nc4ccccc4)[C@H]([C@H](C)O)C(=O)N2CC3)cc1,0,0.29960856,8882 -290431,N#CC1c2ccccc2-n2nncc2CN1Cc1cc(Cl)cc(Cl)c1,1,0.7602375,693 -290443,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)c1,0,0.7722563,607 -290466,Cc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1,0,0.34022626,7404 -290501,Nc1ccc(CC2=NCCN2)cc1,0,0.2413672,11732 -290518,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SC)N21,0,0.080798626,22538 -290538,CCCN=C1N(CC)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.13764383,18950 -290539,CCCN=C1N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.20269811,14079 -290549,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2C1=NCc1ccccc1,0,0.1164157,20451 -290552,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)C(=NCc3ccccc3)N21,0,0.20209727,14112 -290611,CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12,0,0.6284695,1789 -290618,COC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2,1,0.67431676,1347 -290627,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1,0,0.42753023,4991 -290635,CCN(CC)CCNc1ccc(C)c2sc3ccc(O)cc3c(=O)c12,0,0.6462483,1607 -290641,N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,0,0.47760078,3983 -290652,O=C1C=CC(=O)c2c(O)c(CO)c(CO)c(O)c21,0,0.81372225,393 -290783,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](CC(C)C)N(CCc2ccccc2)C1=S,0,0.23446903,12094 -290789,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C2=S)cc1,0,0.90845096,74 -290794,CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCCC2CN2C(=S)NC[C@@H]2Cc2ccc(O)cc2)C(=S)N1CCc1ccccc1,0,0.38880074,5954 -290823,NC(=S)NN=C1c2ccccc2-c2cc(Br)ccc21,0,0.6665555,1417 -290834,CCC(=O)c1ccc(OC)c(OC)c1OCc1ccccc1,0,0.3896576,5938 -290887,C=C(CN(C)C)C(=O)c1cc(C)ccc1C,1,0.39844102,5705 -290893,CN(C)c1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1,1,0.34544095,7244 -290899,C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3,1,0.22978191,12413 -290911,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,0,0.5312409,3037 -290915,C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c21,1,0.6379017,1694 -290923,CC(=O)N(C)c1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.28989395,9261 -290947,CCOC(=O)c1oc2cc(O)cc(C)c2c1C,0,0.6165621,1932 -290950,Nc1nc(Cl)nc2c1ncn2C1OCC(O)C(O)C1O,0,0.61789036,1911 -290962,CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1,0,0.34435642,7285 -290978,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,1,0.7664417,647 -290982,CN(C)c1nc(N)c(C#N)c(C#N)c1C#N,0,0.4755636,4026 -291002,Nc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.5279019,3100 -291016,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(F)c(F)c1F,0,0.65379524,1536 -291018,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0,0.13942197,18808 -291025,O=C1C(=O)c2ccccc2C(O)=C1CC=C(Cl)Cl,0,0.70914036,1067 -291029,COC1=C(N)C(=O)c2nc(C)ccc2C1=O,0,0.54918575,2781 -291036,CC(C)=CCNc1ncnc2c1c(C#N)cn2C1OC(CO)C(O)C1O,1,0.5585431,2655 -291075,N#CC1C(=O)NC(=O)C(C#N)C12CCCC(C(F)(F)F)C2,0,0.3874436,6001 -291078,CCOc1ccccc1NC1=C(OC)C(=O)C(Nc2ccccc2OCC)=C(OC)C1=O,0,0.7232239,956 -291096,CSc1nc(N)nc2c1ncn2C1OC(CO)CC1O,0,0.4140443,5293 -291101,CNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC,0,0.22054446,12987 -291111,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1,0.448645,4543 -291126,O=[N+]([O-])/C(Cl)=C(/NCCO)C(Cl)=C(Cl)Cl,0,0.34005174,7410 -291137,Cc1ccc2c(c1C)C(=O)C(=O)N2,0,0.4051412,5502 -291145,N#CC1(Nc2ccc(S(N)(=O)=O)cc2)CCCC1,0,0.29001653,9256 -291156,COc1cc2c(cc1OC)C(=O)CCC2,0,0.37010124,6472 -291168,Cc1cn(C2CCCO2)c(=O)nc1N,0,0.15014035,17967 -291218,COc1cc(C2c3cc4c(cc3OC(Nc3ccc(C(=O)O)cc3)C2C)OCO4)cc(OC)c1OC,1,0.72674304,927 -291221,Cc1cn(C2CC(O)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O,0,0.17865305,15828 -291237,O=C(NN=Cc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1,0,0.5083871,3418 -291285,N#CC(c1ccc(O)cc1)N1CCN(C(C#N)c2ccc(O)cc2)CC1,0,0.5992934,2138 -291303,CCOC(=O)CN1CC(C)(C)N(CC(=O)OCC)CC1(C)C,0,0.1961267,14535 -291305,CCN1CC(C)(C)N(C(=O)c2ccccc2)CC1(C)C,0,0.22516276,12689 -291315,Cc1ccc2sc(C)cc(=O)c2c1,0,0.4245889,5040 -291316,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12,0,0.45225528,4455 -291365,CCCC1(c2ccsc2)NC(=O)NC1=O,0,0.17535993,16046 -291393,COc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1,0,0.22948647,12431 -291403,O=C(C=Cc1cccs1)c1ccccc1,0,0.7735642,596 -291430,O=C1c2ccccc2C(=O)N1CCC1(O)C(c2ccccc2)=Nc2ccccc21,0,0.6633407,1443 -291437,O=c1[nH]cncc1OCc1ccccc1,0,0.19319274,14774 -291461,S=C1NCCN1CC1CCN(CCCC2CCCC2)CC1,0,0.22972478,12414 -291465,CC(C)CN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.2976769,8964 -291469,CCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2[C@@H](C)CC)CC1,0,0.37517253,6333 -291481,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CCCCc2ccccc2)CC1,0,0.27401182,10013 -291486,CCC(CCc1ccccn1)C(=O)c1ccccc1,0,0.19710729,14465 -291498,COc1cccc(CN(C)CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)c1,0,0.24833103,11348 -291509,COc1ccc(CNCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1,0,0.47777304,3976 -291518,Cc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C,0,0.5966592,2169 -291582,O=C1C=CC(=O)c2c(O)c(N3CCN(CCO)CC3)c(Cl)c(O)c21,0,0.7838677,534 -291589,CN(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1,0,0.8396415,272 -291610,CCCCCCCCCCCCCCCC[N+](C)(C)CCl,0,0.5748948,2453 -291616,CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,0,0.32016313,8102 -291620,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1,1,0.8224857,347 -291624,COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12,0,0.85765654,215 -291626,C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21,0,0.91898763,49 -291630,CN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)C1=O,0,0.5176857,3268 -291652,C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2699613,10236 -291658,CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12,0,0.29480267,9078 -291661,CC(N)Cc1c[nH]c2ccc(O)cc12,0,0.28099903,9676 -291662,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0,0.46341416,4233 -291676,COc1ccc2c(C)cc(=O)oc2c1,0,0.3703082,6466 -291698,COc1cc(O)c(C(C)=O)c(OC)c1,0,0.2692961,10274 -291700,COc1cc(C(C)=O)cc(OC)c1O,0,0.27646744,9894 -291701,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1,0.21338254,13402 -291703,CSCCC(NC=O)C(=O)NC(C)C(=O)O,0,0.13231663,19351 -291709,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0,0.14992341,17980 -291720,COc1ccc(C(=O)O)cc1OC,0,0.10414695,21267 -291778,c1ccc(Nc2ccc3ccccc3c2)cc1,0,0.6748873,1341 -291782,O=S(Cc1ccccc1)Cc1ccccc1,0,0.40167814,5597 -291784,O=c1cc(-c2ccccc2)oc2cccc(O)c12,0,0.6660294,1427 -291786,OC(CC(O)c1ccccc1)c1ccccc1,0,0.3643404,6652 -291794,O=C1c2ccccc2C(=O)N1c1ccccc1,0,0.37746412,6262 -291798,O=C(Oc1cccc2ccccc12)c1ccccc1,0,0.47295424,4066 -291800,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0,0.25621533,10920 -291905,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.14268376,18551 -291966,CN1CCc2cc3c(cc2C1)OCO3,0,0.31768534,8182 -292008,COC(=O)C1(C)COP(=O)(Nc2ccccc2)OC1,0,0.1287549,19602 -292025,Cc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1,0,0.45208427,4461 -292066,CC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-],0,0.24977897,11269 -292152,Oc1ccc(C=NN=Cc2ccco2)c(O)c1,0,0.64406997,1631 -292208,O=C(O)c1ccccc1C=NN=C1c2ccccc2-c2ccccc21,0,0.7570107,717 -292222,C=CCCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.22674264,12598 -292228,C=C(C)C1(CCCC)C(=O)NC(=S)NC1=O,0,0.14573511,18282 -292230,C=CCCC1(C(C)C)C(=O)NC(=S)NC1=O,0,0.2700409,10230 -292240,CC(C)(O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1,0,0.12819292,19645 -292259,Cc1cc(C)c(C)c(C(O)(C(=O)O)c2ccccc2)c1C,0,0.5947253,2205 -292278,O=C1CSC(=S)N1N=Cc1ccc(Cl)cc1Cl,0,0.57049143,2504 -292304,O=[N+]([O-])c1ccc(S(=O)Cc2ccccc2)c([N+](=O)[O-])c1,1,0.46444824,4216 -292321,NC(CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O,0,0.6987546,1160 -292324,COC(=O)c1nccnc1N,0,0.12086454,20136 -292339,COc1ccc(C(O)(c2ccccc2)c2ccncc2)cc1,0,0.4868627,3825 -292350,COC(=O)C(C)(C)c1cccnc1C#N,0,0.26774395,10345 -292355,COC(=O)C[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.12331056,19970 -292364,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O,0,0.37951496,6210 -292371,CCCCN1C[C@H](COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O,0,0.077548586,22671 -292377,CC(C)c1ccc(Oc2cccc3c2S(=O)(=O)N(C2CCCC2)CC(COCc2ccccc2)O3)cc1,0,0.6306488,1771 -292387,CC(C)CC(CO)NS(=O)(=O)c1cccc(Cl)c1F,0,0.20120737,14181 -292393,COc1cccc(CNS(=O)(=O)c2ccccc2Br)c1OC,0,0.20554446,13884 -292408,COc1ccccc1CNCCS(=O)(=O)NCc1ccccc1OC,0,0.3092934,8502 -292449,Cc1cc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)ccc1[N+](=O)[O-],0,0.36077297,6764 -292451,COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.29634014,9019 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/metrics.json deleted file mode 100644 index 17d64b1dbfe5f539ed7c910c9f1f698af0444860..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:fabe2b8eb14acce84bd4136da910bbd6c0ae8a805dfd312e08a66f872e3f1deb -size 1549 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/predictions.csv deleted file mode 100644 index fb425f8a9d3d28fec993cd748677eca2f23bd40d..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_7/predictions.csv +++ /dev/null @@ -1,23100 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -10,NC12CC3CC(CC(C3)C1)C2,0,0.40576068,5446 -31,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0,0.42575705,5016 -40,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,0,0.22281457,12672 -55,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0,0.16413322,16658 -72,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,0,0.68795353,1159 -106,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.09990493,21019 -109,CC(C)NCC(O)COc1cccc2[nH]ccc12,0,0.2865875,9345 -112,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.38501894,5969 -131,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.17185101,16091 -132,NC1CCN(c2cccc(Cl)n2)CC1,0,0.2641608,10415 -146,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0,0.15031597,17622 -153,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0,0.2380225,11745 -187,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.16473715,16612 -205,O=C(O)c1ccccc1OP(=O)(O)O,0,0.08343814,21924 -210,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,0,0.07225624,22378 -228,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0,0.45793015,4326 -233,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0,0.58577937,2259 -242,CCC(=O)c1ccc(O)cc1,0,0.28835675,9274 -262,COC(=O)CCC(=O)CN,0,0.1822643,15363 -270,CN(C)CCOc1ccccc1Cc1ccccc1,0,0.3480084,6990 -274,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.21599317,13078 -278,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.11947068,19779 -282,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,0,0.3646031,6475 -310,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0,0.4561498,4362 -313,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0,0.3555729,6748 -316,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.12868784,19145 -318,NC(=O)CN1CCCC1=O,0,0.08246019,21963 -328,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0,0.15197745,17492 -365,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0,0.3116808,8297 -370,CC[C@]1(C)CC(=O)NC1=O,0,0.16678923,16451 -371,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.3463409,7052 -372,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0,0.26585224,10314 -376,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,1,0.5851036,2267 -421,CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,0,0.24306683,11447 -442,CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C,0,0.2788646,9688 -455,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0,0.5982756,2110 -484,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.3235345,7826 -492,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.27866983,9705 -504,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0,0.63040733,1707 -511,O=C(O)Cc1ccc(-c2ccccc2)cc1,0,0.2674231,10243 -515,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0,0.24361727,11413 -537,CC(=O)N(C[C@@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I,0,0.23522817,11919 -541,COc1cc(C)nc(-n2nc(C)cc2OC)n1,0,0.22020002,12816 -599,CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1,0,0.15331268,17399 -647,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21,0,0.17105123,16159 -651,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0,0.112632535,20225 -657,CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0,0.2244841,12561 -662,CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.35516894,6768 -682,CN[C@@H](C)[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3OC[C@@](C)(O)[C@@H](NC)[C@@H]3O)[C@H](N)C[C@@H]2N)O1,0,0.42640862,4996 -693,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,0,0.3123643,8262 -694,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.15912507,17014 -701,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0,0.21064803,13397 -706,Cc1ccsc1/C=C\C1=NCCCN1C,0,0.59112835,2192 -738,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0,0.22544679,12500 -759,CNC[C@H](O)c1ccc(O)c(O)c1,0,0.13071392,18987 -763,NCCCC(N)(C(=O)O)C(F)F,0,0.18023334,15501 -765,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.44309232,4641 -767,CC(=O)OCC[N+](C)(C)C,0,0.16260538,16766 -775,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1,0,0.33887517,7307 -786,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.12755659,19227 -792,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0,0.3294451,7625 -819,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,0,0.39187786,5816 -845,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3594632,6628 -863,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.50990087,3341 -876,O[C@H]1COC2C1OC[C@@H]2O,0,0.25411007,10877 -891,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.15637591,17211 -921,Cc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1,0,0.48174542,3839 -923,COC(=O)c1cnc2ccccc2n1,0,0.22209938,12705 -926,Cc1[nH]c2ccccc2c1C1C(c2ccccc2)=NN=C(C(C)C)N1O,0,0.7676215,585 -958,CCn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.38800812,5896 -960,Fc1ccccc1CSc1ncn[nH]1,0,0.16310383,16732 -974,COc1ccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.8004422,388 -984,OCCCn1c(-c2ccccc2)n[nH]c1=S,0,0.14757079,17810 -993,CCC(C)OC(=O)C1=C(C)O[C@]23OC(N)=C(C#N)[C@]12C(=O)c1ccccc13,0,0.3631247,6514 -1025,NC1=NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,0,0.35597977,6737 -1030,CCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C,0,0.24646136,11257 -1039,COc1ccc(-c2cc(=O)c3ccccc3n2C)cc1,0,0.55620766,2628 -1041,CCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.19392462,14498 -1042,Cc1ccc(N=C2CCCCCN2C)c(C#N)c1,0,0.37987852,6098 -1062,O=C(Nc1ccccc1F)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.66479003,1344 -1070,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,0,0.1590917,17016 -1078,COc1ccc(CNc2ccc(C)cc2)cc1Br,0,0.5269602,3074 -1091,COc1ccc(OC)c(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)c1,0,0.20552391,13729 -1114,Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.1610843,16864 -1129,COc1ccccc1N1C(=O)c2ccccc2NC1C(OC)OC,0,0.36479205,6473 -1131,CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1,0,0.27104166,10072 -1157,CCCCCC(C)NC(=O)c1ccoc1C,0,0.2975383,8884 -1200,COCc1c(C(=O)OC)nnn1-c1ccccc1,0,0.17115156,16147 -1204,CC(=O)NC(c1ccc(F)cc1)c1cccnc1,0,0.21987846,12836 -1208,CCCC(=O)n1nc(-c2ccccc2)nc1N,0,0.11823153,19866 -1228,Cc1scc(C(=O)N/N=C/c2ccco2)c1C,0,0.17391539,15938 -1235,COC(=O)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)cc1,0,0.172461,16042 -1242,COC(=O)Nc1ccc2c(c1)OCO2,0,0.1601319,16928 -1245,c1ccc(Cn2nnc(-c3ccccc3)n2)cc1,0,0.27727416,9768 -1247,Cc1nn(C)c(C)c1C1Nc2ccccc2C(=O)N1O,0,0.34726638,7020 -1258,O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1,1,0.92114025,40 -1277,CC(C)CNc1oc(-c2ccco2)nc1C#N,0,0.35270336,6837 -1287,Cc1nc(NC(=O)C2CCCCC2)sc1C,0,0.30289277,8686 -1301,COc1ccc(-c2ccc(OC)cc2)cc1,0,0.4977216,3550 -1324,CC1CCC2(CC1)NC(CO)(CO)CO2,0,0.2675111,10239 -1340,CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1,0,0.53731334,2909 -1350,CCCCCNC(=O)CCc1ccccc1,0,0.1181027,19873 -1405,NCCc1c[nH]c2ccccc12,0,0.17291124,15999 -1417,CCC(C)CCCCCCCCCCC(=O)O,0,0.08868073,21660 -1445,O=C(O)CCCNC(=O)c1ccccn1,0,0.12102339,19662 -1465,COc1ccc(N(CCC#N)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.20760457,13572 -1468,Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O,0,0.5495953,2733 -1470,CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1,0,0.6666535,1328 -1477,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccsc1,0,0.46324483,4219 -1482,COc1cc(OC)c(NC(=O)CC(C)=O)cc1Cl,0,0.14330803,18112 -1489,CCCc1c(O)nc(SCCN(CC)CC)[nH]c1=O,0,0.18627876,15042 -1497,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl,0,0.110213906,20395 -1499,CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC)cc2)cc1,0,0.24355678,11418 -1506,COc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18572903,15082 -1535,Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.102271035,20884 -1541,Cc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.5006996,3501 -1547,O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1,0,0.29505208,8989 -1555,O=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccccc2)c1,0,0.2944493,9019 -1556,NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17598613,15802 -1561,Cc1cc(SCCC(=O)O)nc2c(C)cccc12,0,0.32148916,7919 -1573,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1nccs1,0,0.21100938,13369 -1584,CCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.12641607,19295 -1591,COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.29660472,8911 -1609,Cc1ccccc1CN1CCN(S(C)(=O)=O)CC1,0,0.19082889,14706 -1614,CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccco1,0,0.5802522,2328 -1619,CCn1nc(CCC(=O)O)c2ccccc2c1=O,0,0.12364788,19489 -1634,COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1,0,0.21291998,13266 -1643,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1,0,0.22215351,12702 -1670,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)cc12,0,0.43301094,4859 -1677,COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.26271042,10484 -1680,COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1O,0,0.40404135,5500 -1681,CCS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.13710484,18533 -1689,Cc1ccc2ncnc(NCCC(=O)O)c2c1,0,0.218505,12923 -1700,CCCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,0,0.25599238,10792 -1701,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.069751486,22468 -1722,CC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.20106371,14025 -1738,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.105052136,20737 -1749,CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2Cl)nc1C,0,0.47545862,3959 -1762,CCN(CC)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.14258583,18159 -1799,Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1,0,0.21759124,12981 -1818,CC1(C(=O)O)CCC(C(=O)Nc2ccccc2O)C1(C)C,0,0.20367351,13851 -1823,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1,0,0.1661726,16497 -1829,C=CCc1cccc2cc(C(=O)O)c(=O)oc12,0,0.14464779,18007 -1837,O=C(Nc1nccs1)c1csc2c1CCCC2,0,0.32109264,7933 -1876,CC(C)(C)CC(=O)Nc1nnc(C(F)(F)F)s1,0,0.22564642,12488 -1897,CCOc1nc(NCCN2CCOCC2)nc(NC(C)C)n1,0,0.23309329,12049 -1943,Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.105216324,20729 -1950,CCCCC(=O)NC(=S)NNC(=O)CC,0,0.23629528,11846 -1954,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.08271427,21951 -1965,C=CCn1c2ccccc2n2nc(C)c(=O)nc12,0,0.1798835,15533 -1967,CNC(=O)CSc1nnnn1-c1cc(C)ccc1C,0,0.14417914,18047 -1976,Cc1cccnc1NC(=O)c1ccccc1NC(=O)C(C)(C)C,0,0.31185448,8291 -1988,O=Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.18480153,15163 -2041,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC,0,0.18389718,15234 -2043,O=C(NCCc1ccccc1)c1ccc(Cl)nc1,0,0.23771374,11772 -2050,COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1,0,0.5624158,2557 -2067,COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1,0,0.20384206,13837 -2079,CCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.069034144,22494 -2090,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1,0,0.2519493,10977 -2143,CCCCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1,0,0.176186,15790 -2146,Cc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.445344,4576 -2149,COC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1,0,0.18312342,15297 -2153,O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1,1,0.7817197,496 -2162,CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1,0,0.19194654,14624 -2197,COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.16971348,16262 -2207,O=C(Nc1ccccc1)N1CCc2ccccc2C1,0,0.1619434,16812 -2216,CCOC(=O)N1N=C(CC)CC1(O)C(F)(F)F,0,0.19055949,14726 -2230,CCC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.15134059,17547 -2234,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.13958274,18359 -2283,Cc1ccc2nc(-c3cccc(N)c3)[nH]c2c1,0,0.6583215,1416 -2284,CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1,0,0.11919648,19794 -2290,CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1C,0,0.23121786,12156 -2320,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.1156837,20036 -2322,O=C(NCc1cccs1)Nc1cccc(Cl)c1,0,0.31211892,8277 -2336,CN(Cc1ccccc1)C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2,0,0.4788278,3894 -2350,CCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O,0,0.10783805,20545 -2384,Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1,0,0.49966174,3515 -2400,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(c3ncccn3)CC2)cc1,0,0.38659117,5929 -2403,COc1ccc(CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.14040245,18301 -2416,CCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.19124946,14670 -2439,COCCn1nnnc1C(CC(C)C)N1CCN(c2ccccc2)CC1,0,0.14948301,17674 -2442,COCCN1CC(=O)N(c2cc(C)ccc2C)C(c2ccc(N(C)C)cc2)C1=O,0,0.17235559,16051 -2479,Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1,0,0.38649988,5934 -2480,CCC(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.11779,19895 -2484,COc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1,0,0.16492917,16596 -2494,CCOc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.27199468,10026 -2528,CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC,0,0.09297546,21425 -2531,COc1ccc(N2C(=O)CC2(/C=C/c2ccccc2OC)C(=O)NC2CCCC2)cc1,0,0.7640933,626 -2536,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.36803052,6384 -2546,O=C(NCc1ccccc1F)C1CCCN1C(=O)NC1CCCCC1,0,0.08736287,21727 -2550,CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2C)s1,0,0.16216077,16797 -2563,CC1C(C)C(O)(c2ccccc2)CCN1C,0,0.23386715,11988 -2574,COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2ccccc2C)C3)cc1,0,0.24306774,11446 -2575,ClCCSc1nnc(-c2cccnc2)o1,0,0.20680125,13625 -2588,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.30656582,8522 -2600,COc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1,0,0.4311744,4903 -2610,COc1ccccc1NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,0,0.27550948,9848 -2616,Nc1ccc(C(=O)N2CCCC2)cc1,0,0.13473922,18694 -2630,COc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.29400828,9038 -2634,CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.2531768,10922 -2635,CC1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C)CC1,0,0.03768564,23042 -2641,O=C(NC1CC2CCC(C1)N2Cc1ccco1)c1ccccc1,0,0.2129506,13265 -2643,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,0,0.22063184,12790 -2644,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.27584326,9832 -2684,COc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1,0,0.32284597,7860 -2697,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccc(F)cc1,0,0.24601795,11284 -2700,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC,0,0.24924614,11112 -2726,CNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)S1,0,0.24750507,11196 -2741,O=C(CSc1ccc(-c2ccccc2)nn1)NCc1ccco1,0,0.1887048,14870 -2750,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.106942356,20605 -2754,Cc1cccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)c1,0,0.040276106,23031 -2770,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1,0,0.21340673,13247 -2784,Cn1nnnc1SCC(=O)N1CCOCC1,0,0.046246808,22974 -2816,Cn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2,0,0.18624943,15044 -2852,CC(C)n1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.060793463,22724 -2933,COc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.11207925,20269 -2942,CCN(CC)c1ncnc2c1sc1nc(C)cc(C)c12,0,0.7951847,423 -2955,Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.17851925,15641 -2975,Cc1ccc(C(CC(N)=O)c2ccco2)cc1,0,0.23623562,11850 -2993,CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1N,0,0.6009962,2061 -3003,CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1,0,0.35536426,6760 -3025,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCCC2)CCCCC1,0,0.121972546,19604 -3031,Cn1nnc(NC(=O)c2ccccc2)n1,0,0.11051858,20369 -3038,Cc1cccc(OCC(=O)Nc2nnn(C)n2)c1C,0,0.105379514,20717 -3059,CCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.50210977,3471 -3064,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccccc1)=C(Cl)Cl,0,0.38529274,5960 -3072,CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.38804135,5894 -3081,Cc1nc(N2CCC(C)CC2)c2nnn(Cc3ccccc3)c2n1,0,0.5396517,2877 -3137,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1,0,0.279901,9651 -3140,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.21019134,13418 -3145,Cc1ccc(CC2C(=O)N(CC(=O)O)C(=O)C2C)cc1,0,0.11268451,20222 -3155,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,0,0.14245678,18163 -3162,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1,0,0.18458557,15184 -3173,COc1cccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)c1,0,0.18153003,15422 -3177,CCOc1ccc(NC(=O)CSCC(=O)O)cc1,0,0.14028445,18310 -3180,CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1,0,0.23328906,12032 -3192,COCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.2418373,11519 -3194,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.16841839,16349 -3207,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2)cc1,0,0.17431788,15912 -3209,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.099288255,21056 -3214,CN(C)S(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,0,0.27621722,9812 -3224,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.13403106,18752 -3239,CCOc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.5825059,2298 -3245,O=S(=O)(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17689334,15733 -3259,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1,0,0.2887127,9256 -3263,CC(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.3443857,7120 -3282,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1,0,0.1876802,14944 -3284,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1,0,0.3027492,8695 -3318,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.13585271,18616 -3328,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.09617804,21226 -3338,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.09002473,21589 -3357,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1,0,0.23547025,11902 -3380,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1,0,0.18204334,15383 -3397,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,0,0.45955628,4284 -3423,Cc1nc2cc(-c3cccs3)[nH]n2c(=O)c1C,0,0.37313774,6249 -3435,O=C(O)c1c2c(nc3ccc(F)cc13)CCC2,0,0.34136757,7209 -3452,Cc1cc(C)cc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c1,0,0.28238207,9529 -3453,O=C(O)c1ccc(-c2cccc(Cl)c2)o1,0,0.20743409,13583 -3469,Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1,0,0.706697,1017 -3503,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.108344324,20510 -3510,Cc1oc2ccc(O)cc2c1C(=O)OC(C)C,0,0.45132083,4444 -3530,O=C(O)COc1ccc(NC(=O)c2cccs2)cc1,0,0.16179909,16818 -3544,O=S(=O)(NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.246651,11247 -3551,CC1CCc2c(sc3nn[nH]c(=O)c23)C1,0,0.27363542,9936 -3566,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.13613032,18600 -3583,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.3100226,8381 -3589,CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.055609852,22813 -3590,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1,0,0.5016458,3478 -3632,CCc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.30505818,8586 -3648,CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC1,0,0.2535319,10905 -3654,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1,0,0.32652265,7710 -3658,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(F)cc1,0,0.07326713,22338 -3661,Cc1cccc(NCc2cc(Cl)ccc2O)n1,0,0.3690246,6360 -3675,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.19026904,14749 -3688,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.12850437,19159 -3712,CS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1,0,0.22026728,12813 -3723,O=C(O)c1cccc(CSc2nnc(-c3ccco3)o2)c1,0,0.107351616,20577 -3730,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1,0,0.14773224,17796 -3734,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.14531936,17959 -3736,COC(C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.19482917,14423 -3759,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1,0,0.1517497,17515 -3760,CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.467017,4137 -3772,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.07523804,22255 -3782,CCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12,0,0.3003682,8769 -3785,Cc1ccc2[nH]c(-c3ccccc3)c(CN(C)C)c(=O)c2c1,0,0.62843406,1739 -3807,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1C,0,0.11229787,20250 -3831,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,0,0.11629364,20007 -3847,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.16784273,16377 -3852,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1OC,0,0.06631592,22587 -3853,CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.13909958,18399 -3862,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.18035744,15494 -3863,Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21,0,0.41195455,5308 -3886,O=C(Nc1ccccc1C(=O)O)c1ccccc1,0,0.13304923,18822 -3887,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,0,0.4985533,3540 -3893,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.27459887,9890 -3915,O=S(=O)(N1CCCCC1)N1CCN(c2ccccc2F)CC1,0,0.19889879,14142 -3935,Cc1nn(C(C)CC(=O)O)c(C)c1C,0,0.10564742,20698 -3948,CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.7050362,1033 -3949,Cc1cc(C(=O)NCC(=O)O)c(C)o1,0,0.12814471,19191 -3954,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)cc1,0,0.6062638,2005 -3995,CN(C)CCCNc1cn[nH]c(=O)c1Cl,0,0.22612186,12462 -4007,Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCCCC3)c(=O)[nH]c2cc1C,0,0.42413464,5051 -4010,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.21358371,13229 -4011,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.24352542,11422 -4029,CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1,0,0.16582155,16523 -4044,Cc1cccc(NS(=O)(=O)c2cccs2)c1,0,0.29555616,8963 -4045,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)c1,0,0.1490024,17707 -4049,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,0,0.39705697,5704 -4055,COc1ccc2[nH]c(C)cc(=O)c2c1,0,0.2785272,9711 -4066,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,1,0.12927903,19090 -4079,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCOCC1,0,0.06265376,22694 -4085,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.026795823,23087 -4119,CCCCSc1nnc2c(n1)[nH]c1ccccc12,0,0.44129306,4676 -4128,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,0,0.66412663,1354 -4152,CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1,0,0.17457856,15892 -4183,CCCOC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.23397812,11980 -4185,O=C(O)CCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.18957974,14809 -4186,COc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21063669,13399 -4202,CC1CCc2c(nc3nc[nH]n3c2=O)C1,0,0.21910115,12891 -4203,Oc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.26874194,10181 -4226,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCO,0,0.27008268,10126 -4231,Cc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1,0,0.25437054,10865 -4254,Cc1cc(N2CCCCC2)nc(N2CCOCC2)n1,0,0.24154997,11538 -4257,Cc1cc2nnc(SCC(=O)OC(C)C)n2c2ccccc12,0,0.1645004,16631 -4267,Cc1cccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1,0,0.13107088,18971 -4268,Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1,0,0.2592714,10649 -4276,COc1ccc(Nc2nc(NCCO)nc(OC)n2)cc1,0,0.36818254,6379 -4300,CN1CCC(OC(=O)COc2ccccc2)CC1,0,0.16445285,16635 -4305,CCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.1392607,18386 -4325,CC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.34990317,6917 -4349,CCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.4207567,5122 -4367,Cc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1,0,0.463619,4213 -4368,Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1,0,0.3182494,8037 -4370,COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(NC(C)=O)s1,0,0.61002284,1958 -4389,CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.23091751,12174 -4403,COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)c1,0,0.17737554,15707 -4426,Cc1ccc(OC(=O)N2CCOCC2)cc1,0,0.10011808,21007 -4427,Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.6315768,1700 -4428,CCCOC(=O)NC1CCS(=O)(=O)C1,0,0.1316086,18923 -4438,CCOC(=O)Nc1ccc2c(c1)OCO2,0,0.19155614,14648 -4455,CC1(C)CC(=O)c2cnc(N)nc2C1,0,0.19167821,14638 -4463,CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.38931972,5869 -4465,Nc1cccc(Cl)c1N1CCOCC1,0,0.26557013,10338 -4473,COc1cccc(C(=O)Nc2ccccc2)c1,0,0.21645749,13055 -4474,CCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.24417402,11387 -4502,COC(=O)c1cc2ccccc2oc1=O,0,0.22809523,12350 -4506,COc1ccc2nc(NC(C)=O)sc2c1,0,0.35946992,6627 -4522,CCCCCCSc1nsc(N)n1,0,0.28165892,9573 -4524,CC1=NC(C)(C)Cc2ccccc21,0,0.24013667,11628 -4525,Nc1ccc2nc(-c3ccccc3)sc2c1,1,0.71430176,956 -4539,CCCCNC(=O)C1CCN(Cc2ccccn2)CC1,0,0.1449574,17981 -4542,COCC(C)NCc1cccc(OC)c1OC,0,0.19421911,14477 -4551,CCOC(=O)C(C)CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1,0,0.08104833,22023 -4553,C=CCC(NCc1ccco1)c1ccc(OC)c(OC)c1,0,0.24952093,11099 -4598,CCCCOc1ccccc1N,0,0.26955715,10146 -4606,CC(CC(=O)NC1CCCC1)c1ccccc1,0,0.104130894,20779 -4611,Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.12919901,19096 -4641,COc1ccc2oc(C(=O)c3ccccc3)c(N)c2c1,1,0.60201544,2045 -4650,CCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.26316985,10466 -4671,Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C,1,0.63605416,1643 -4675,CC1CCN(c2nc3nonc3nc2N2CCC(C)CC2)CC1,0,0.30429205,8624 -4683,O=C(N/C(=C/c1cccs1)C(=O)N1CCCCCC1)c1ccccc1,0,0.12366301,19487 -4688,CC1=C(CC/C(C)=N/NC(N)=S)C(C)(C)CCC1,1,0.17892249,15616 -4699,CCc1cc2c(-n3nc(C)cc3C)ncnc2s1,0,0.48556876,3765 -4704,O=C1CSC(c2ccccc2F)N1c1ccccc1,0,0.25060424,11050 -4712,CC1C(=NO)C(C)C(c2ccccc2)NC1c1ccccc1,0,0.3472601,7021 -4719,Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1,0,0.13694367,18543 -4721,Cc1ccc(N=C(NO)c2nonc2N)cc1,0,0.29989108,8789 -4722,Cc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1,0,0.19747199,14233 -4756,CCOc1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.46628162,4147 -4758,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1C,0,0.27476895,9884 -4784,CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.24555963,11312 -4786,O=C(CCc1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl,1,0.6565615,1435 -4787,CCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1,0,0.20346287,13866 -4801,COc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1,1,0.77736706,521 -4804,COc1ccc(-c2nnc(-c3cc4ccccc4oc3=O)o2)cc1,0,0.6375184,1630 -4880,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cccs1,0,0.44439843,4599 -4888,O=C(Nc1ccc(F)cc1)NC1CCCCC1,0,0.1855576,15096 -4900,Cc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1,0,0.82302475,281 -4902,CCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.21313907,13257 -4936,CNc1nnc(-c2ccc(N(C)C)cc2)s1,0,0.23396125,11981 -4942,COc1cc(/C=N\Nc2nc3ccccc3o2)cc(OC)c1OC,0,0.7495399,725 -4945,S=c1[nH]nc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.37313148,6251 -4949,S=c1[nH]nc(-c2cccnc2)n1-c1ccccc1,0,0.2649743,10368 -4951,Cc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1,0,0.320041,7972 -4956,CCOC(=O)c1c(N)sc(-c2ccccc2)c1C,0,0.55489576,2646 -4957,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.4971773,3558 -4969,COC1CCCCC1Nc1ccc(C)c(C)c1,0,0.26533824,10344 -4976,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1,0,0.71556777,946 -4982,COc1cccc(/C=N/n2c(N)nc3ccccc32)c1OC,0,0.66813165,1314 -4985,CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.2602005,10610 -4997,O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1,0,0.43277913,4863 -5023,CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1,0,0.22444297,12566 -5040,COc1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.3595316,6625 -5068,CCCCOC(=O)c1cc(C)nc2ccc(Br)cc12,0,0.40005708,5620 -5096,O=C(NCCCO)C12CC3CC(CC(C3)C1)C2,0,0.22912186,12285 -5106,Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c1,0,0.67963237,1218 -5110,CCOc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.7202686,920 -5116,COC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.44576707,4569 -5119,c1ccc(C2CC3CC(c4ccccc4)N2O3)cc1,0,0.39951468,5633 -5121,CCNCC(=O)N1c2ccccc2CCc2ccc(NC(C)=O)cc21,0,0.34197018,7193 -5135,CCCCCOc1ccc(CSc2ncn[nH]2)cc1,0,0.31674197,8096 -5139,Cc1c(NC(=O)OC(C)C)sc(=S)n1C,0,0.37169337,6278 -5142,Cc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.14177571,18207 -5143,COc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc1OC,0,0.16214049,16798 -5153,CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1,0,0.20805778,13545 -5157,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1,0,0.31119162,8318 -5163,Cc1ccc(C(=O)N2CCC(C)CC2)cc1C,0,0.15705387,17161 -5173,COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12,0,0.7531046,698 -5184,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.37313673,6250 -5192,COc1ccc(C(=O)SC2=NCCS2)cc1,0,0.28636548,9356 -5196,CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1,0,0.5871909,2244 -5197,O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CCCO1,0,0.43022862,4918 -5198,O=[N+]([O-])c1ccc(C2CNC(c3ccccc3)O2)cc1,0,0.5135906,3286 -5203,NNC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.25193933,10978 -5218,COc1ccc(NC(=O)CCN2CC(C)OC(C)C2)c(OC)c1,0,0.21613158,13072 -5239,CC1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21,0,0.34267065,7173 -5242,COc1ccccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.11678963,19966 -5275,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccc(Cl)c2)c1C#N,0,0.35554278,6750 -5279,Clc1ccc(OCCn2cnc3ccccc32)c(Cl)c1,0,0.6996068,1075 -5299,CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.26096448,10571 -5301,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1,0,0.36765635,6397 -5304,CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.1342602,18731 -5306,O=C(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.09027246,21573 -5309,NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCC1,0,0.13130392,18953 -5323,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccco1,1,0.7489401,729 -5327,COc1cccc(C(O)c2nc3ccccc3n2C(C)C)c1,0,0.5316018,2994 -5337,COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.28595045,9371 -5342,O=C(NCc1ccccc1)C1COc2ccccc2O1,0,0.26017886,10613 -5357,COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2,0,0.5023388,3468 -5366,COc1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,0,0.43180686,4887 -5380,CCn1c(NCc2ccccc2Cl)nc2ccccc21,0,0.5162289,3243 -5385,COc1ccc2nc(NCCCO)[nH]c2c1,0,0.40374926,5513 -5396,CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.50437,3437 -5401,OCCNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.31649807,8111 -5402,Cc1ccc(SCC(=O)N2CCc3ccccc32)cc1,0,0.31954062,7992 -5417,CCNc1nc(NCC)nc(N2CC(=O)N(CC(=O)OCC)C2=N)n1,0,0.21667722,13039 -5420,COC(=O)c1sc(NC(=O)COc2ccc(OC)cc2)nc1C,0,0.2780173,9726 -5427,O=C(CSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1)Nc1ccccc1,0,0.081669495,21999 -5440,CSc1nc(NC(C)=O)nc(C)c1Br,0,0.2630323,10472 -5460,COC(=O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1,0,0.22792366,12359 -5469,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O,0,0.113133095,20196 -5488,CCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1OCC,0,0.1648448,16603 -5489,c1coc(CNC2CCCCC2)c1,0,0.22292265,12655 -5494,O=C(CSc1ccccc1)NCc1ccco1,0,0.22084542,12770 -5497,COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2OC)cc1,0,0.6053981,2012 -5505,Cc1ccc(C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1,0,0.355223,6767 -5529,Cc1nc2ccc(Cc3ccc4nc(C)[nH]c4c3)cc2[nH]1,0,0.7525508,704 -5537,COc1ccc(NC(=O)CSc2ccccc2)c(OC)c1,0,0.23238851,12087 -5543,O=C(Nc1ncn[nH]1)C(F)(F)C(F)F,0,0.20163107,13985 -5554,O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1,0,0.41247326,5296 -5556,CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,0,0.35587442,6741 -5557,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc(OC)c1OC,0,0.38210052,6044 -5574,CCNC(=O)OCC(CC)NC(=O)OCC(C)C,0,0.16135268,16850 -5578,COc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.52303314,3135 -5587,Cc1cccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.21734911,12994 -5608,O=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3,1,0.612545,1926 -5647,COc1cccc(OC)c1C(=O)NC(C)c1ccccc1,0,0.23778118,11766 -5664,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)n1,0,0.1981033,14190 -5726,CC(C)Oc1ccc(C2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1,0,0.39759466,5692 -5741,CN(C)CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.2597433,10633 -5743,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1,0,0.07632864,22218 -5746,O=C1CC(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(F)cc1,0,0.21296379,13264 -5756,CC1CCc2c(sc3ncnc(SCC(=O)c4ccccc4)c23)C1,0,0.5975367,2116 -5782,Cc1cc(C)cc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)c1,0,0.26320034,10464 -5785,CCOn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.23136826,12145 -5815,CC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.23610193,11857 -5826,CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1,0,0.18316716,15290 -5830,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.3034956,8666 -5842,CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.12857476,19156 -5870,CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccccc2)n1,0,0.35500708,6771 -5876,CCC(=O)Nc1nc(CC(=O)Nc2ccccc2OC)cs1,0,0.18362868,15256 -5903,CC(C)CC(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.14167216,18216 -5924,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)n1,0,0.3570749,6703 -5942,CCOC(=O)C1CCN(C(=O)Nc2ccc3nccnc3c2)CC1,0,0.10247257,20870 -5946,CCCCSc1nnc(-c2ccc(OC)cc2)n1C,0,0.2174617,12991 -5957,Cc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.4106418,5339 -5975,COCc1cc(C)nc(N2CCCCC2)c1C#N,0,0.38167977,6052 -5983,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1,0,0.063642286,22662 -6008,COc1ccccc1OCCn1cc(C#N)c2ccccc21,0,0.5676857,2482 -6012,O=C(c1ccco1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1,0,0.6709818,1292 -6053,COn1c(=O)c(=O)n(O)c2ccccc21,0,0.24543785,11319 -6056,C=CCOc1ccc(CNc2nccs2)cc1OCC,0,0.22928663,12277 -6092,CC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12,0,0.21523781,13126 -6099,Cc1ccc(C)c2c3c([nH]c12)-c1nonc1CC3,0,0.6270009,1755 -6100,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC(C)(C)C,0,0.11344846,20172 -6105,N#Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.44066712,4687 -6107,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(F)cc1,0,0.600464,2071 -6131,COc1ccccc1C1(O)CCN(C(=O)c2cccs2)CC1,0,0.13591284,18613 -6138,COc1ccc(OCC(=O)OC2CCN(C)CC2)cc1,0,0.1791046,15596 -6162,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)NC4CC4)cc3)n2)cc1OC,0,0.23030518,12215 -6185,Cc1cc(NC(=O)c2cccc(F)c2)no1,0,0.17058428,16198 -6196,CC(C)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,0,0.64941543,1501 -6205,c1ccn(-c2ccc(N3CCOCC3)cc2)c1,0,0.25843018,10690 -6207,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1F,0,0.32729852,7691 -6222,Cc1nnc(N(C)C(=O)c2ccccn2)s1,0,0.11801298,19880 -6236,CC(C)OCCCNCc1cccs1,0,0.3073085,8496 -6239,O=C(NCC1CCCO1)c1cccc(F)c1,0,0.092260234,21458 -6250,CC1SC(c2ccc(Cl)cc2)NC1=O,0,0.26965588,10145 -6254,COC(=O)CNc1ccc2c(c1)OCO2,0,0.14716646,17835 -6279,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.24406105,11392 -6294,CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1,0,0.44474748,4590 -6300,O=C(COC(=O)c1ccccc1)Nc1ccccc1N1CCOCC1,0,0.13614939,18597 -6314,CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCSCC1,0,0.4208883,5117 -6328,COc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1,0,0.2148627,13147 -6342,Cc1nnc(NC(=O)CCCOc2ccccc2)s1,0,0.11042046,20382 -6353,O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1,0,0.21429905,13182 -6359,Cc1cccnc1-n1c(C)nc2ccccc2c1=O,0,0.32619378,7721 -6367,O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21,0,0.44017985,4698 -6369,CCC(=O)c1cn(CC(=O)OC)c2ccccc12,0,0.1947682,14426 -6376,Cc1ccnc(NC2OC(=O)c3ccccc32)c1,0,0.35873944,6652 -6379,NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.18039209,15493 -6386,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(F)c1,0,0.34504226,7098 -6390,CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12,0,0.30660012,8519 -6398,Cc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1C,0,0.21210149,13316 -6409,CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1,0,0.28818694,9282 -6447,Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)c1,0,0.18421537,15209 -6468,O=C1CN=C(Nc2ccc(Cl)cc2)N1c1ccccc1,0,0.37221402,6267 -6487,COc1cccc2cc(C(=O)N3CCCCC3C)c(=O)oc12,0,0.25392303,10888 -6490,CC(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1,0,0.6562451,1440 -6491,c1ccc2c(c1)nc1n2CCN1,0,0.23180808,12125 -6499,CC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl,0,0.21709459,13010 -6515,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cn2)c1,0,0.3507243,6885 -6524,CC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,0,0.22244695,12686 -6530,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.2684376,10198 -6532,COc1cc(C)nc(N2CCCC(C(=O)NCC(C)C)C2)n1,0,0.20247877,13938 -6543,Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.24608049,11280 -6553,O=C(CSc1nc2ccccc2o1)c1ccccc1,0,0.42637694,4998 -6559,CCN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1,0,0.3963316,5718 -6562,COc1cc(NC(=O)C2CCCO2)c(OC)cc1Cl,0,0.30794275,8471 -6564,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1,0,0.22365646,12612 -6565,COc1ccccc1N(C(C)=O)c1nc(C)cc(C)c1C#N,0,0.5546641,2655 -6577,Cc1ccc(NC2=NCC(=O)N2C2CCCC2)c(C)c1,0,0.32296914,7852 -6648,COc1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.27205297,10022 -6650,CC(C)OC(=O)Cn1nnc(-c2ccccc2)n1,0,0.15344295,17398 -6672,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1,0,0.06788658,22528 -6688,CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.19186126,14627 -6794,COc1cc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2cc1OC,0,0.38763714,5904 -6799,O=C(NCCc1ccncc1)Nc1cccc(Cl)c1,0,0.14656554,17882 -6815,CCOc1ccc(CNn2nnnc2N)cc1,0,0.18275945,15326 -6821,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.34207496,7189 -6825,NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1,0,0.25370675,10898 -6830,O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.77536035,537 -6834,Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1,0,0.39671454,5708 -6836,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)c(OCC(N)=O)c(OC)c1,0,0.45508927,4387 -6848,C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O,0,0.54143465,2852 -6857,C=CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.19229579,14601 -6897,Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1,0,0.27740157,9763 -6899,OCCn1c(Cl)nc2ccccc21,0,0.22651322,12444 -6914,CCCCn1nnnc1SCC(=O)N(CC)CC,0,0.069199786,22486 -6938,COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1,0,0.47511423,3967 -6947,O=C1CCC(C(=O)Nc2ccccc2)N1,0,0.08792373,21703 -6948,CCOc1ccc(C=O)cc1CN1CCCCC1,0,0.39017197,5845 -6960,CC1CCC(NCc2ccco2)CC1,0,0.17919168,15583 -6992,Cc1cccc2c1N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2,0,0.5892963,2220 -7018,COc1cc(C=O)ccc1OCC(=O)N1CCOCC1,0,0.16609262,16504 -7026,O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccnc1,0,0.55392534,2666 -7041,Cc1ccc(CNCc2cccnc2)cc1,0,0.24639764,11259 -7056,Nc1cccc(-c2nc3ccccc3s2)c1,0,0.6489953,1504 -7087,O=C(NCc1ccccn1)c1cc(-c2ccccc2Cl)on1,0,0.21378526,13214 -7105,CCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.2626354,10487 -7110,CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1,0,0.10392599,20789 -7125,Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1,0,0.23381394,11996 -7142,CC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.17944467,15566 -7167,O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1,0,0.13853505,18443 -7180,Cn1c(-c2ccc(F)cc2)cnc1NCc1cccc(F)c1,0,0.6129503,1917 -7203,O=C(Nc1cccn(Cc2ccccc2)c1=O)NC1CCCCC1,0,0.22356096,12619 -7220,CCCc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1,0,0.06143304,22713 -7226,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.2137663,13216 -7262,CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.1702376,16223 -7267,Cc1ccc(/C=N/NC(=O)c2csc(C)c2)o1,0,0.48173425,3840 -7275,COc1ccc(NC(=O)C2CCCN(C)C2)cc1OCC(C)C,0,0.16818954,16362 -7301,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/n1c(C)nc2ccccc2c1=O,0,0.56030005,2583 -7311,CCOCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.4694804,4081 -7336,COCc1c(Br)c(C)[nH]c(=O)c1C#N,0,0.29164776,9129 -7352,CCc1ccc(C(C)NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.14293309,18138 -7354,CN(C)CC1CSCCC1(O)c1ccccc1,0,0.21069355,13395 -7378,CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.41557652,5231 -7380,Nc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1,0,0.33913124,7289 -7382,CCc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.19432442,14468 -7385,CN1CN(C)c2cccc3cccc1c23,0,0.370566,6310 -7396,O=C(Cn1cc([N+](=O)[O-])cn1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.12235045,19579 -7398,CCCCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1,0,0.15118653,17560 -7405,CN(Cc1ccccc1)C(=O)NC1CCCCC1,0,0.16767988,16389 -7412,CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.16730313,16420 -7418,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)nc(OC)n1,0,0.20972462,13448 -7440,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.13777968,18493 -7486,CC(/C=C/c1ccc(O)cc1)=N/O,0,0.61047065,1951 -7501,CCC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.12201438,19602 -7509,CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.22865988,12309 -7513,Cc1nn(C)cc1C1Nc2ccccc2C(=O)N1O,0,0.27772722,9741 -7536,COc1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1,0,0.711938,978 -7545,CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1,0,0.2095015,13464 -7581,Cc1cc2c(n1-c1ccc(C(N)=O)cc1)CC(C)(C)CC2=O,0,0.16559693,16545 -7589,Cc1ccc(-c2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2C)cc1,0,0.116998486,19946 -7604,C=CCN(c1ccc(C(=O)N(CC)CC)cc1)S(C)(=O)=O,0,0.18448569,15190 -7643,CC(CC(C)C(=O)Nc1ccccc1C(C)(C)C)C(=O)O,0,0.1590741,17019 -7655,COc1ccc2c(=O)cc(-c3ccccc3)n(C)c2c1,0,0.531422,2999 -7673,CC(C)CSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.36712247,6415 -7690,COc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.3938761,5775 -7752,Cc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C,0,0.51559836,3253 -7769,Fc1cccc(-n2ncc(-c3nnnn3-c3ccccc3)c2C(F)(F)F)c1,0,0.611345,1934 -7781,Cn1nccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.11184176,20284 -7791,Cn1c(-c2ccccc2O)cc2ccccc21,0,0.59966046,2088 -7818,CC(=O)Nc1cccc(OCC(O)Cn2c(C)nc3ccccc32)c1,0,0.24957615,11095 -7821,CCn1ncc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C,0,0.363738,6501 -7837,Cc1cc(N)n(-c2ncnc3scc(-c4ccc(Cl)cc4)c23)n1,0,0.76806366,581 -7855,CC(=O)Nc1cccc2c1C(=O)N(c1ccc(C)cc1)C2=O,0,0.36162776,6554 -7882,Cc1cc(C)n(C(=O)Cn2nc(C(F)F)cc2C)n1,0,0.09975991,21025 -7886,CC(=O)Nc1c(Br)cc(N2C(=O)CCC2=O)cc1Br,0,0.2432782,11435 -7899,O=C1CCCN1c1cccc(Br)c1,0,0.23024242,12217 -7918,COc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.14948265,17675 -7921,Cc1nn(C)cc1CNC(=O)COc1ccc(Cl)cc1Cl,0,0.22250904,12684 -7931,Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1,0,0.5523008,2691 -7937,CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=S,0,0.2172554,13003 -7982,CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N,0,0.38906708,5873 -7987,COC(=O)c1cccnc1SCc1ccccc1,0,0.20941652,13470 -8029,Cc1ccc(-c2csc(NC(=O)CSC3=NCCS3)n2)cc1,0,0.40615222,5433 -8030,Cc1ccccc1-c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1,0,0.09783021,21138 -8034,COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1,0,0.5076061,3382 -8057,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(C(F)(F)F)c1)CCCC3,0,0.58171374,2306 -8070,CCCN(CCC)C(=O)c1ccccc1C(=O)N(CCC)CCC,0,0.19987051,14079 -8101,CCOC(=O)n1c(=O)oc2ccc(Cl)cc21,0,0.29143566,9136 -8112,CCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.28648722,9351 -8116,Cc1occc1C(=O)N/N=C/c1cnn(C)c1C,0,0.30149704,8736 -8120,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.16880289,16328 -8130,Fc1cccc(-c2oncc2-c2nnnn2-c2ccc(Cl)cc2)c1,0,0.63861054,1618 -8131,O=C(NC1CCCCCC1)c1cccc(COCC(F)(F)F)c1,0,0.11947468,19778 -8143,Cc1cc(C)n(C(=O)c2nn(C)c(C)c2[N+](=O)[O-])n1,0,0.18684973,14996 -8151,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.07596232,22232 -8160,CC(=O)Nc1ccc(C2=NC(CC(C)C)CO2)cc1,0,0.19290459,14560 -8162,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(Cl)cc4)cc23)cc1,1,0.90593016,61 -8213,CCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.15177782,17510 -8236,COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1,1,0.8298199,248 -8239,COc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1,0,0.7766136,526 -8240,COc1cc2[nH]c(-c3ccc(C)cc3)cc(=O)c2cc1OC,0,0.7623199,641 -8243,CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.37936646,6105 -8342,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1,0,0.12569432,19344 -8365,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.08915669,21630 -8396,CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.21076743,13393 -8400,NC(=O)C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.09520066,21294 -8409,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc23)cc1,1,0.8840702,89 -8414,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.24245407,11478 -8416,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.15260868,17448 -8420,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.3897934,5855 -8426,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.13399199,18759 -8476,C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.18948016,14815 -8498,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.34816152,6981 -8501,NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.19376345,14510 -8513,NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.07353834,22326 -8546,COc1ccc(-c2cnn(C3CCS(=O)(=O)C3)c2N)cc1,0,0.23163657,12132 -8575,Cn1nc(-c2ccccc2)c(-c2nc(-c3ccccc3Cl)no2)c1Cl,0,0.72045,915 -8577,COC(=O)CSc1snnc1-c1ccc(Cl)cc1Cl,0,0.4040436,5499 -8599,O=C1CSCC(=O)N1c1ccccc1,0,0.20511621,13758 -8608,COC(=O)C1CCN(Cc2ccc(C)cc2)CC1,0,0.1922493,14609 -8613,COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)c1,0,0.2203026,12810 -8614,O=C(Nc1ccccc1)OCCNC(=O)c1cccc(Cl)c1,0,0.22139339,12738 -8619,COc1ccc(CN2CCn3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3C2=O)cc1,0,0.52143914,3156 -8636,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl,1,0.68224216,1195 -8643,COc1ccc(Nc2nc(N(C)C)oc(=O)c2C#N)cc1,0,0.5041618,3439 -8646,O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1,0,0.5994915,2094 -8670,CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S,0,0.41213745,5304 -8681,CSc1ccccc1C(=O)NC1CCCCCC1,0,0.16063674,16897 -8687,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(N)=O,0,0.09018613,21578 -8691,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O,0,0.14393657,18066 -8693,COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c(F)c1F,0,0.5738638,2408 -8726,O=c1oc(-c2ccccc2)nc2ccsc12,0,0.37588948,6189 -8757,NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.45097482,4453 -8774,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,0,0.7963566,416 -8778,O=C(Nc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2OC1,1,0.7444723,756 -8783,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.2568283,10758 -8790,O=C1Cc2ccccc2C(=O)N1Cc1ccccc1,0,0.23117894,12158 -8857,COC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.44525668,4579 -8871,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3cccc(C)c3)c12,0,0.3293822,7628 -8873,Cc1oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc2c1C(=O)OC(C)C,0,0.6627683,1373 -8887,CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2cc(C)ccc21,0,0.22672462,12432 -8940,COc1cccc(CN2C(=O)Nc3ccccc3C(=O)N2C(C)(C)C)c1,0,0.4692539,4085 -8945,Cc1cc(C)nc(N/N=C/C=C/c2ccccc2)n1,0,0.6694137,1306 -8955,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1,0,0.57801956,2350 -8959,O=C(O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.08733733,21730 -8988,CCOc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.58059853,2318 -8994,CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.5557867,2634 -9036,N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2,1,0.70508575,1032 -9076,CCN(C(=O)c1cc2ccccc2oc1=O)c1cccc(C)c1,0,0.38437983,5987 -9085,CCOC(=O)C(NCc1ccc(OC)cc1)(NC(C)=O)C(F)(F)F,0,0.18130723,15438 -9099,CCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1,1,0.6019748,2046 -9129,CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21,0,0.45761612,4333 -9143,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cncs1,0,0.45635352,4358 -9154,COc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1,0,0.62303317,1795 -9167,Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.23545901,11904 -9196,CC(C)(C)c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.71824014,929 -9204,COc1ccc(NC(=O)N2CCOCC2)cc1OC,0,0.07338489,22334 -9217,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)n2O)c1,0,0.63055557,1706 -9226,CCOCCc1nnc(NC(=O)C(CC)c2ccccc2)s1,0,0.217274,12999 -9234,CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2C)c1,0,0.43225524,4876 -9256,CCOC(=O)c1cnc(SC)nc1Sc1ccc(Cl)cc1Cl,0,0.6089628,1965 -9267,Nc1nc(-c2ccc(Cl)cc2)cn1N,0,0.39991075,5623 -9279,Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1,0,0.44347808,4623 -9281,FC(F)(F)c1cc(-c2cccs2)n[nH]1,0,0.35446194,6786 -9292,COc1cc2cc(Br)cc(Br)c2nc1C,0,0.7244901,889 -9315,CSc1ccccc1C(=O)Nc1cc(C)cc(C)c1,0,0.30616125,8530 -9327,O=C(Oc1ccccc1-c1nnco1)c1ccc(Cl)cc1,0,0.31252542,8257 -9335,O=Cc1ccc2noc(-c3ccc(F)cc3)c2c1,0,0.62339324,1788 -9345,Cc1ccn2c(C(=O)c3ccc(Cl)cc3)cnc2c1,0,0.45929858,4288 -9355,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N,0,0.62937015,1725 -9371,O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1Cl,0,0.380959,6074 -9378,Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1,0,0.08528865,21830 -9379,CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.23845038,11725 -9406,COc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1,0,0.7496515,723 -9413,COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1,0,0.34750587,7011 -9431,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc21,0,0.47440708,3980 -9438,Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1,0,0.617944,1861 -9454,CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.09850831,21101 -9460,CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.11356975,20163 -9462,C=CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.14823736,17759 -9501,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCCC2)n1,0,0.71639615,937 -9508,CC(C)(C)NS(=O)(=O)c1ccc(-c2csnn2)s1,0,0.16035408,16915 -9519,O=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1,0,0.1749117,15868 -9545,Cc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1,0,0.30736798,8493 -9567,Cc1noc(C)c1C(=O)N1CCOCC1,0,0.08539821,21822 -9571,Clc1ccsc1-c1csc(-c2cccnc2)n1,0,0.51649,3237 -9572,Cn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S,0,0.25164956,10999 -9573,CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.6107786,1942 -9574,CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.6675887,1321 -9577,CCC(=O)Nc1nc(=S)ss1,0,0.24544865,11317 -9606,CCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1cc(C)ccc1C,0,0.5728983,2420 -9612,Cc1ccc(-c2nc3ccc(Cl)cc3n2OC(=O)N(C)C)cc1,0,0.5149652,3263 -9616,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ncc(Br)cn2n1,0,0.2916702,9128 -9628,O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12,1,0.750541,720 -9676,C=C(C)CSc1nc2ccccc2[nH]1,0,0.306836,8514 -9684,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccc(OC)cc3)c(=O)[nH]c2=O)cc1,0,0.45890957,4296 -9721,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1,0,0.17357677,15958 -9727,Cc1cc2c3c(c1)C1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)CC2C,0,0.4764207,3942 -9742,O=P(O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)F,0,0.38976496,5856 -9751,Cc1ccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)cc1C,0,0.332812,7500 -9758,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.32188058,7913 -9783,NS(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.49867222,3538 -9792,NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1,0,0.5348382,2949 -9800,CC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1,0,0.38342953,6010 -9823,CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32,0,0.45120344,4447 -9827,CCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OCC,0,0.4942431,3606 -9829,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3c(C)c(C)cc1c32,0,0.3950029,5749 -9831,Cc1nnc(SCC(=O)N2CCc3ccccc3C2)s1,0,0.036921002,23046 -9848,COc1ccc(Nc2nc(-c3cccs3)cs2)c(OC)c1,0,0.7319553,831 -9851,CC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1C2=O,1,0.58140343,2309 -9853,COc1ccc(OC(C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.30725685,8500 -9855,Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.32843983,7656 -9876,Cc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,0,0.5683266,2476 -9911,Cc1cccc(C)c1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.17679712,15745 -9912,CC1CC(C)CN(CCOc2ccc(Cl)cc2Cl)C1,0,0.3603388,6604 -9913,CCOc1ccc(OCCCN(C)C)cc1,0,0.2679717,10222 -9954,C=C(C)CN1C(=O)c2ccccc2C1=O,0,0.22135787,12740 -9975,CCN(CC)CCn1c(=N)n(CCOc2ccccc2)c2ccccc21,0,0.4034153,5519 -9977,O=[N+]([O-])c1cccc(N=NN(CCO)c2cccc([N+](=O)[O-])c2)c1,0,0.33899188,7301 -10008,COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3OC)C2=O)cc1,0,0.5243577,3118 -10018,Cc1cc(N2CCOCC2)c2c(N)cc(C)c(C)c2n1,0,0.5971349,2123 -10027,CC1CN(C(=O)C(c2ccccc2)c2ccccc2)CC(C)O1,0,0.24482284,11344 -10038,Cn1cnc([N+](=O)[O-])c1NC(C)(C)C,0,0.3221039,7903 -10045,CCC(C)(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.1358387,18618 -10071,CC(C)C(NC(=O)COc1ccccc1)C(=O)O,0,0.10905355,20460 -10101,CC(C)CN(/C=N/c1sc2c(c1C#N)CCCCC2)CC(C)C,0,0.47207987,4023 -10115,Cc1cccn2c1nc(=S)n2C(=O)c1ccco1,0,0.24469768,11356 -10158,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.39169657,5818 -10216,CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C,0,0.29334977,9065 -10217,CCCCCCCC(=O)N/N=C/c1cccnc1,0,0.43854266,4735 -10234,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2nc(C)nn2c1C,0,0.17261279,16023 -10256,CC1SC(c2ccccc2Cl)NC1=O,0,0.23083562,12178 -10295,O=C(NCC(F)(F)F)Nc1ccccn1,0,0.09221733,21461 -10298,Brc1ccccc1OCCCn1cnc2ccccc21,0,0.42722207,4981 -10321,O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07299492,22349 -10322,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.17142414,16127 -10335,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1OC,0,0.53667885,2919 -10363,CC(C)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.0667655,22566 -10373,CCOC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2Cc2ccc3c(c2)OCO3)cc1,0,0.5685647,2473 -10401,CCOC(=O)C1CCCN(Cc2ccc(OCC)cc2)C1,0,0.20596988,13687 -10406,CNCCCOc1cccc(OC(C)C)c1,0,0.23749188,11787 -10421,COc1ccc(C(=O)CCC(=O)O)c(C)c1,0,0.17045599,16209 -10430,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.19475573,14428 -10447,CCNc1nc(Cl)nc(N(NC(C)=O)C(C)CC)n1,0,0.23608527,11860 -10458,COc1ccc(NC(=O)C(F)(F)F)cc1OC,0,0.17241156,16047 -10465,Cc1cccc(NC(=O)C2CC(=O)OC23CCCCC3)c1,0,0.21753863,12985 -10484,CCNC(=O)c1cc2ccccc2o1,0,0.20473662,13781 -10487,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.41599265,5223 -10494,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2)CC1,0,0.1296246,19066 -10520,COc1cc2c(cc1O)CCN(C(=O)c1ccco1)C2C,0,0.28204343,9557 -10577,Cc1ccc(N)c(C(=O)c2ccccc2)c1,0,0.36714473,6412 -10589,CCOc1cccc(CNn2cnnc2)c1OCc1ccccc1,0,0.28016517,9644 -10605,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2)CC1,0,0.095452696,21279 -10626,CSc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.34889093,6959 -10672,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.61360025,1908 -10686,CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC,0,0.66673183,1326 -10691,CC(CCc1ccccc1)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.21842678,12927 -10741,COCc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.16343403,16710 -10744,CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1,0,0.41492984,5248 -10754,COC(=O)c1ccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3Cl)n2C)cc1,0,0.2268551,12424 -10758,COCCNC(=O)COc1ccc(C)cc1C,0,0.1167684,19969 -10762,CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O,0,0.52949023,3023 -10763,Cc1cc(NC(=O)/C=C/c2ccccc2)no1,0,0.4118909,5312 -10783,COc1ccc2nc(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1,0,0.5249678,3108 -10792,CC(=O)NCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.12260737,19553 -10797,C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1,0,0.5111419,3321 -10808,CC(C)C(=O)Nc1ccc(N2CCCC2)cc1,0,0.1317828,18911 -10823,COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,0,0.2886794,9258 -10863,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cccs1,1,0.40400648,5502 -10875,CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.48901567,3692 -10882,Clc1ccc(OCCSc2ncccn2)cc1,0,0.30432954,8620 -10892,Cc1cccc(C(=O)NCCN2CCCC2)c1,0,0.115340784,20056 -10910,O=C(O)CCCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.14936829,17683 -10919,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.21381931,13210 -10931,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1,0,0.3481147,6984 -10935,O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1,0,0.6606078,1397 -10951,COC(=O)c1nn(-c2ccccc2)ccc1=O,0,0.13512696,18662 -10961,CS(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C1CCCCC1,0,0.08453882,21864 -10981,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.27426115,9907 -10983,CC(C)(C)NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.24766846,11180 -10988,COC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCC(C)CC1)C(C)C,0,0.073135495,22345 -10997,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.18654962,15014 -11010,Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1,0,0.64327466,1575 -11049,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.17254524,16030 -11053,O=C(CSCCc1ccccn1)Nc1ccc(Br)cn1,0,0.117377825,19921 -11076,Cc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)o2)cc1,0,0.099690616,21027 -11111,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC1CCCO1,0,0.16894907,16315 -11123,C=CCc1ccc(OCC(O)CO)c(OC)c1,0,0.10386057,20795 -11140,CCCCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cn(C)c2ccccc12,0,0.3360764,7384 -11157,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2C)c1,0,0.39074057,5837 -11160,CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2414425,11546 -11167,COc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1,0,0.13221782,18882 -11177,CCOc1cc(C)nc(NCc2ccccc2)n1,1,0.34657127,7045 -11178,CCC(=O)/C=C1\Sc2ccccc2N1CC,0,0.3175616,8065 -11279,Cc1cccc(CN2CCC(C(N)=O)CC2)c1,0,0.15535958,17280 -11287,CCN(CC)CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.28311467,9481 -11291,CCOC(=O)c1nc(Nc2ccc(C)cc2)c2ccccc2n1,0,0.62895864,1734 -11303,CCCC(=O)C1C(=O)CC(CC(C)SCC)CC1=O,0,0.19723846,14251 -11307,CC(C)NC(=O)CSCc1cccc(Br)c1,0,0.21642663,13056 -11317,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)c(F)c1,0,0.24177168,11524 -11336,NNC(=O)COc1ncn(-c2ccccc2)n1,0,0.13259676,18857 -11369,CC(C)CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.7123406,975 -11403,Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)C3C4CC5OC(=O)C3C5C4)c2)c1,0,0.26502746,10366 -11418,CCCCn1c(NC(=O)C2CCCCC2)nc2ccccc21,0,0.2781368,9722 -11423,CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1,0,0.45723695,4338 -11444,CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.35513705,6769 -11450,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.12960415,19069 -11452,COc1cccc(/C=N/N2C(=O)CSC2=S)c1O,0,0.53855807,2887 -11508,CC(C)c1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2905677,9169 -11531,CCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.22444898,12565 -11539,Cc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1,0,0.16979182,16254 -11553,c1ccc(Sc2cnc3ccccc3n2)cc1,0,0.43915644,4724 -11595,CCN1CCC2(CC1)NC(CO)(CO)CO2,0,0.29693508,8904 -11601,CCn1c(N)c(C(=O)NCCOC)sc1=S,0,0.22457775,12551 -11631,CC(C)c1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.13693602,18544 -11634,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1,0,0.15310569,17413 -11640,Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1,0,0.6025628,2037 -11658,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.119462326,19780 -11661,COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC,0,0.4666397,4142 -11665,CC(=O)OC1CC(n2ccc(NC(=O)c3ccccc3)nc2=O)OC1CO,0,0.106108785,20674 -11682,CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,0,0.6705883,1295 -11684,CCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.2607329,10588 -11709,Cc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,0,0.42360494,5064 -11711,CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccccc1)=C(\C)O,0,0.32554466,7752 -11741,COC(=O)c1sc(OC)cc1OCc1ccc(C)cc1,0,0.4341659,4829 -11742,CCCS(=O)(=O)c1snnc1C,0,0.2988597,8841 -11780,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c(OC)c1,0,0.0931343,21413 -11785,Cc1cccc(CSc2ncccc2C(=O)O)c1,0,0.115327656,20058 -11789,Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1,0,0.16137311,16849 -11791,Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.5406119,2867 -11793,CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.2744211,9897 -11835,COC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.5167124,3231 -11843,COc1ccc(OC)c(NC(=O)C(=O)/C=C(\O)c2cc(OC)ccc2OC)c1,0,0.5089204,3358 -11870,COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.2714438,10050 -11897,CC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O,0,0.26581195,10320 -11915,Cc1cc(C)cc(NC(=O)CSc2nc3ccncc3[nH]2)c1,0,0.33983922,7264 -11952,COCCNC(=O)C1(C)Oc2ccccc2NC1=O,0,0.13603622,18606 -11966,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2)nc1,0,0.46020553,4270 -11983,O=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.23774791,11770 -11988,O=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl,0,0.27394792,9922 -12013,CCCCOC(=O)Nc1nnc(CC)s1,0,0.16947627,16277 -12023,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.21442248,13177 -12046,COc1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccc(C)cc2)cc1,0,0.34902436,6950 -12091,Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3ccc4c(c3)OCO4)C(C)C)cc2s1,0,0.094672695,21331 -12102,Cc1ccc(C(=O)O)cc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.09084108,21539 -12104,CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1,0,0.4403158,4696 -12134,Cc1ccc(C)c(S(=O)(=O)NCc2ccncc2)c1,0,0.16204175,16806 -12145,CC(=O)Oc1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.15281403,17434 -12176,COCCNC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.43699762,4768 -12179,Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1C,0,0.10666862,20626 -12194,Cc1ccc(S(=O)(=O)C(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.25353754,10904 -12206,Cn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O,0,0.1337697,18784 -12213,COc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1,0,0.725459,880 -12230,COc1ccc(C)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.1038963,20792 -12244,O=C(Cc1ccccc1)NCC1CCCO1,0,0.124374315,19428 -12278,COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1,0,0.31165528,8301 -12279,Clc1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.47839987,3905 -12290,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1,0,0.29960096,8802 -12296,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)CCCC1=O,0,0.23912166,11684 -12321,CNC(=O)CCCc1nc(-c2ccccc2Cl)no1,0,0.10976703,20423 -12322,Cc1ccc(C(=O)N2CCSCC2)cc1,0,0.15098333,17576 -12338,COc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.25288907,10937 -12358,COc1ccc(CCC(C)NCCc2ccccc2)cc1,0,0.34476742,7107 -12361,COc1cc(C)c(CNc2cccc(C)c2)cc1C,0,0.5804383,2326 -12363,CCC(=O)NCCCCCCNC(=O)CC,0,0.098931946,21074 -12377,CC1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)C1,0,0.5244817,3115 -12390,CCCCC(=O)NCCc1ccc(OC)cc1,0,0.10180036,20909 -12401,CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.65921104,1409 -12413,O=C(O)c1ccccc1S(=O)CCO,0,0.077346675,22175 -12426,CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1,0,0.24890594,11130 -12430,O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O,1,0.50903344,3355 -12449,Cc1ccc(C(CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.19933514,14114 -12460,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.40389568,5506 -12492,Cc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.18016966,15509 -12501,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(O)c(OC)c1,0,0.43813014,4742 -12505,CNS(=O)(=O)c1ccc(C)cc1,0,0.24782217,11168 -12508,CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O,0,0.25307864,10931 -12509,Cc1sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c2c1C,0,0.17853588,15638 -12511,CCC(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.10729083,20583 -12531,Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12,0,0.4190175,5170 -12538,C=CCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.26891416,10173 -12540,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1,0,0.19251972,14585 -12552,CCCCOc1ccc(-c2nc(SCC(N)=O)n[nH]2)cc1,0,0.18472834,15170 -12559,CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.1909632,14693 -12581,CCC(CC)NC(=O)Cc1ccccc1OC,0,0.1645907,16624 -12593,CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O,0,0.6214759,1811 -12629,COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1,0,0.27185076,10032 -12633,CC(c1ccccn1)N(CCN(C)C)C(=S)Nc1cccc(F)c1,0,0.18518828,15130 -12635,Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1,0,0.7569171,674 -12642,Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1,0,0.530984,3004 -12645,Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)cc1,0,0.26859608,10190 -12646,CCOC(=O)N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.11412026,20135 -12665,Nc1ccc(CC2SC(=O)NC2=O)cc1,0,0.23674288,11819 -12670,COc1ccc(CNC(=O)CCn2cccc2)cc1,0,0.17245068,16043 -12699,O=c1c2cc(F)ccc2[nH]c(=S)n1CCCN1CCOCC1,0,0.26434284,10407 -12702,CCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC,0,0.43436626,4822 -12723,Cc1noc(N)c1C(=O)Nc1ccccc1F,0,0.23170908,12129 -12732,N/C(Cc1cccs1)=N\OC(=O)COc1ccccc1Cl,0,0.26668367,10273 -12745,CC1CCCC(C(=O)O)N1C(=O)CCS,0,0.113117434,20198 -12750,COc1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1,0,0.21831138,12936 -12769,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.222892,12663 -12793,COc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.10686971,20612 -12821,O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1,0,0.19653231,14302 -12826,Cc1ccc(CNC(=O)Cc2cccs2)cc1,0,0.22056891,12796 -12828,CCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12,0,0.63036966,1709 -12834,Cc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1,0,0.91512734,49 -12843,CC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.22604628,12467 -12879,O=C(CCN1CCCCCC1)Nc1cccc(F)c1,0,0.1546695,17316 -12915,O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1,0,0.4317111,4890 -12921,COCCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.06088896,22723 -12937,Oc1cccc(C=NCc2ccccc2)c1,0,0.28774813,9302 -12954,Cc1cc2nc(N)sc2cc1C,0,0.35620287,6728 -12979,COc1ccc2oc(=O)c(C(C)=O)cc2c1,0,0.32493624,7773 -12980,O=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.12439618,19425 -12982,CCCCOP(=O)(OCCCC)/C(C#N)=C(/C)O,0,0.3187506,8018 -12994,CN(CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.15889575,17037 -13004,COc1ccc(-c2cc(=O)[nH][nH]2)cc1OC,0,0.30406275,8635 -13008,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1,0,0.31922746,8003 -13036,COC(=O)C1C(=O)NCC1c1ccc(C)cc1,0,0.15695268,17170 -13052,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.18170193,15411 -13064,COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1,0,0.5116754,3312 -13070,O=C(/C=C/c1ccccc1Cl)c1cccnc1,1,0.8378449,213 -13088,COc1cccc2c(=O)n(CC(=O)Nc3ccccc3)ccc12,0,0.2632932,10461 -13099,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.106274225,20666 -13132,COc1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.26999366,10131 -13162,CCCCOC(=O)Nc1ccc(C)c(Cl)c1,0,0.33040112,7589 -13206,O=C(Oc1ccc2ccccc2c1)c1ccccc1,0,0.47080052,4053 -13207,OCCn1c(SCCOc2ccccc2)nc2ccccc21,0,0.3686585,6367 -13208,c1ccc(CSc2nnnn2-c2ccccc2)cc1,0,0.27750623,9755 -13212,Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.59082234,2200 -13213,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.45672292,4350 -13232,O=C(CCc1ccccc1)Nc1ccccc1F,0,0.15937254,16998 -13243,CC(Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)O,0,0.11618197,20013 -13257,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.11066344,20361 -13274,CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.47167778,4031 -13284,Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)s1,0,0.2789418,9685 -13289,CCCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,0,0.5052583,3423 -13293,COC(=O)c1cn(CCOc2ccccc2F)c2ccccc12,0,0.3096572,8394 -13308,CC(N)Cc1c[nH]c2ccc(Cl)cc12,0,0.34720588,7024 -13310,Brc1ccc(-c2noc(CCc3ccccc3)n2)cc1,0,0.36985913,6328 -13350,CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.60160506,2051 -13364,COC(=O)CSc1cc(C)nc(SC)n1,0,0.1843285,15203 -13367,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1Cl,0,0.85674,147 -13380,CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.34020248,7253 -13398,CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1,0,0.693351,1121 -13427,COc1ccc(NC(=O)c2ccccc2SC)cc1OC,0,0.17380187,15941 -13452,Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1,0,0.54825854,2757 -13454,COc1cc(/C=N/N(C)c2ccccc2)cc(Cl)c1O,0,0.6594359,1406 -13463,CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.36283526,6525 -13483,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)cc1,0,0.4817939,3838 -13484,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1,0,0.46930793,4084 -13519,O=C1N(Cc2ccc(F)cc2Cl)c2ccccc2C12OCCCO2,0,0.3837708,6003 -13548,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.17847034,15643 -13549,CCn1c(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21,0,0.30738,8491 -13566,Cc1nn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1Cl,0,0.5960275,2134 -13569,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1,0,0.22397289,12590 -13583,CCC(C(=O)NCc1ccccc1OC)n1nc(C)n2c(cc3occc32)c1=O,0,0.13935775,18379 -13603,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)OC,1,0.3380704,7329 -13604,COc1ccc2c(c1)C(=NN)c1cc(OC)ccc1-2,0,0.68376404,1189 -13611,C=CC[n+]1c(-c2ccc(OC)cc2)csc1NNC(=O)Nc1ccccc1,0,0.39919257,5647 -13617,O=C(NC(=O)c1ccccc1)OCC1CCCN2CCCCC12,0,0.17528266,15845 -13618,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1,0,0.23765038,11777 -13619,CCN(Cc1ccccc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1,1,0.23684183,11816 -13666,CCOc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OCC,0,0.62826407,1743 -13691,COc1cccc(Nc2nc(CC(C)=O)ns2)c1,0,0.24130222,11556 -13692,CCCCNc1nc(CC(C)=O)ns1,0,0.24620734,11276 -13698,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)c(Cl)c1,0,0.5874179,2241 -13712,Cc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.26017585,10614 -13721,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)NCCC(C)C,0,0.18861122,14878 -13753,O=C(CN1CCN(Cc2ccccc2)C1=O)NCCCN1CCOCC1,0,0.06813538,22518 -13760,CC(c1ccccc1)N1C(=O)c2ccccc2C1O,0,0.34139523,7207 -13768,Fc1ccc(Cl)cc1/C=N/n1cnnc1SCc1ccccc1,0,0.5521068,2694 -13790,COc1cccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1,0,0.1689331,16316 -13797,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccccc1,0,0.076759934,22199 -13829,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)c(C)c1,0,0.2046776,13785 -13836,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.17443638,15904 -13851,Cc1ccccc1CSCC(Nc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)O,0,0.18903773,14843 -13853,CCCCC(=O)c1ccc(O)cc1,0,0.46865413,4097 -13860,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.096961826,21192 -13863,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)N1CCc2ccccc21,0,0.43042412,4911 -13868,Cc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.24028625,11622 -13887,CCOc1ccc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.124548934,19416 -13893,COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1,0,0.24474564,11351 -13896,COc1cccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.17628683,15780 -13912,COc1cccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)c1OC,0,0.6197328,1829 -13918,O=C(/C=C/Sc1ccccc1)c1ccccc1,1,0.7685658,576 -13928,CCOC(=O)c1c(N)n[nH]c1-c1ccccc1,0,0.28106827,9605 -13950,O=C(Nc1nn[nH]n1)C12CC3CC(CC(C3)C1)C2,0,0.20913923,13485 -13955,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c(Cl)cc1O,0,0.45741338,4334 -14012,CCOC(=O)C(=O)Nc1nnc(C2CCCCC2)s1,0,0.19793588,14202 -14022,O=C(NCc1ccco1)C1(c2ccc(Br)cc2)CCCC1,0,0.2410121,11571 -14026,CCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.7983406,398 -14032,COCCCNC(=S)NNC(=S)Nc1ccc(F)cc1F,0,0.18376113,15248 -14052,COC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C,0,0.43711329,4764 -14090,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1930274,14552 -14091,CC(Oc1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O,0,0.36435494,6482 -14118,O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1,0,0.24858612,11141 -14120,CN(C)C(=O)Oc1cccc2c(OC(=O)N(C)C)cccc12,0,0.26920623,10159 -14136,NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.63533646,1652 -14138,Clc1ccc(OCCN2CCCCC2)c(Cl)c1,0,0.37381023,6231 -14147,CCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1,0,0.29307383,9077 -14151,O=C(Cc1ccccc1)NCCCc1ccccc1,0,0.18974137,14797 -14170,Cc1cc(NC(=O)Cc2ccccc2)nc2c1c(=O)oc1ccccc12,0,0.6494797,1500 -14198,Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.266511,10280 -14201,CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1,0,0.1589935,17024 -14229,CCCCNCc1cc(Cl)c(OCCC)c(OCC)c1,0,0.44386658,4616 -14238,CCOC(=O)C1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.15175039,17514 -14253,Clc1cccc(Cl)c1C1N2CCCN12,0,0.28302434,9490 -14274,Cc1c(NC(=O)C2(c3ccccc3)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.18299998,15305 -14276,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,0,0.4451946,4580 -14317,COc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.54200864,2842 -14332,CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.26629063,10291 -14370,Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1,0,0.4884182,3707 -14377,Cc1nnc(SCc2ccc(C(=O)O)cc2)s1,0,0.07171609,22396 -14403,CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)c(Cl)c1,0,0.20684676,13624 -14439,COc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1,0,0.37694663,6169 -14449,COC(=O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.1093486,20445 -14452,S=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12,0,0.35315096,6824 -14459,CCCC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.12378962,19476 -14460,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1,0,0.28642297,9353 -14479,CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1,0,0.6722382,1280 -14480,Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1,0,0.38876256,5878 -14520,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)N(C)C)c1C,0,0.48545456,3768 -14546,COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl,0,0.6258205,1763 -14549,COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1,0,0.24972312,11090 -14568,Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1,0,0.7965498,415 -14579,C=CCS(=O)(=O)c1nc2ccccc2s1,1,0.25513607,10832 -14585,COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1,0,0.50295436,3464 -14589,COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1,0,0.3136194,8226 -14626,Cc1cccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)n1,0,0.15922497,17006 -14627,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.17435738,15910 -14629,Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C,0,0.12969606,19064 -14642,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC(C)C)cc2)cc1,0,0.18538253,15110 -14644,c1cc2c(cc1CN1CCOCC1)OCO2,0,0.15442397,17332 -14645,CC1CCCCN1Cc1ccc(N(C)C)cc1,0,0.2642287,10411 -14688,CCN(CC)CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.089101285,21634 -14691,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13836235,18454 -14731,CCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,0,0.63909346,1611 -14771,Cc1ccc(N=C2NC(=O)C(CC(=O)O)S2)cc1,0,0.23596185,11869 -14786,OCCN(CCO)Cc1ccc(Br)cc1,0,0.2749406,9877 -14801,CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.13154408,18932 -14819,O=S(=O)(c1ccc(Cl)s1)N1CCC(Cc2ccccc2)CC1,0,0.2636309,10441 -14821,COc1ccc(NS(=O)(=O)Cc2ccccc2)cc1OC,0,0.22777341,12373 -14844,CCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1,0,0.21677212,13032 -14855,CCCN(CCO)Cc1ccc(Br)cc1,0,0.3226884,7871 -14859,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CC1,0,0.09632751,21215 -14871,CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)c1,0,0.15457937,17323 -14877,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1OC,0,0.2600224,10620 -14878,O=S(=O)(Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.25955948,10641 -14885,CCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.22723004,12406 -14904,CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.26423475,10410 -14913,C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1,0,0.29827076,8859 -14918,COc1cccc(NC(=O)CSCC(=O)Nc2ccccc2)c1,0,0.14344347,18100 -14919,O=C(Cn1nnc(-c2ccccc2Cl)n1)NCc1ccc2c(c1)OCO2,0,0.1449972,17977 -14924,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1C,0,0.07822028,22130 -14934,NC(=O)C1CCN(CC(=O)NCc2ccccc2)CC1,0,0.09726579,21169 -14937,CCC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-],0,0.41586235,5225 -14938,CC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.47578746,3951 -14972,COC1CCCCC1Nc1cc(C)cc(C)c1,0,0.26173952,10531 -14981,Cc1ccc(C(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1,0,0.29749802,8886 -14986,C/C(Nc1ccc(Cl)cc1)=C(/C#N)C(N)=O,0,0.22820446,12341 -15010,O=C1c2ccccc2C(Nc2ccccc2)N1c1cccnc1,0,0.41762933,5197 -15013,COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1Cl,0,0.45761618,4332 -15015,CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.6395834,1604 -15021,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1C,0,0.19963613,14094 -15045,CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.22264735,12676 -15055,COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1,0,0.5251217,3102 -15063,COc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.23457709,11952 -15073,CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1,0,0.18023808,15500 -15083,O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ccccc2)CC1,0,0.20613645,13675 -15097,CCCCCCCCNc1ncnc2ccccc12,0,0.80133027,381 -15105,COc1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.09687269,21195 -15115,Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.4149974,5245 -15120,COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C,0,0.5925011,2174 -15132,Cc1cccc2c1-c1sc(C(=O)Nc3nccs3)cc1CO2,1,0.8076022,346 -15138,COc1cccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c1,0,0.30011868,8785 -15139,COc1ccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1OC,0,0.282862,9498 -15152,CCc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1,0,0.12235997,19577 -15159,COc1ccc(CN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.13617495,18592 -15179,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.15374479,17383 -15225,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.18941826,14821 -15240,Cc1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.32984433,7610 -15250,COc1ccc(-c2nc(CSCC(=O)N3CCN(C)CC3)c(C)o2)cc1OC,0,0.15012838,17632 -15258,Cc1c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c(=O)n(-c2ccccc2)n1C,0,0.1875386,14956 -15264,CCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O,0,0.19614598,14330 -15276,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCC(OC)OC)ccc2CO)CC1,0,0.04270755,23010 -15282,CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.07611026,22228 -15287,CCOCCCNCc1ccc(OC)cc1,0,0.2558616,10796 -15328,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.35214975,6849 -15340,CC1CCOC2(O1)C(=O)N(CN1CCN(c3cccc(Cl)c3)CC1)c1ccccc12,0,0.35479662,6776 -15343,COC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F,0,0.16556527,16549 -15358,CS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1,0,0.7560578,678 -15360,CCCCOCP(=O)(CC)COCCCC,0,0.19419612,14479 -15371,COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1OC,0,0.17001411,16239 -15375,Cc1ccc(Cn2ccc(NC(=O)c3cc(C)on3)n2)cc1,0,0.44685757,4549 -15381,COc1cccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)c1,0,0.6255644,1766 -15387,O=C(Nc1cc(Cl)cc(Cl)c1)c1cnn2cccnc12,0,0.4557934,4371 -15408,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.3057827,8551 -15422,O=c1ccc(-c2ccccc2)n[nH]1,0,0.21235193,13299 -15428,COC(CNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)OC,0,0.29458624,9015 -15429,C=CCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.40761322,5401 -15432,CCc1ccc(NC(=O)C(CC)Sc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1,1,0.3871504,5914 -15444,Cc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1,0,0.45581126,4369 -15447,CCCc1cc(C(=O)Nc2cccnc2Cl)no1,0,0.27209032,10020 -15483,CC1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.04318948,23004 -15490,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N(C)Cc1ccccc1,0,0.20467448,13786 -15515,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1,1,0.68452245,1181 -15520,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.16378528,16675 -15524,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1C,1,0.49906108,3528 -15533,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc1OC,0,0.37643582,6176 -15547,CC(C)CCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.0676536,22535 -15560,CC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2623816,10497 -15583,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.21450935,13170 -15586,COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl,0,0.34806773,6987 -15589,CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2,0,0.08391683,21897 -15649,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1C,0,0.16947095,16279 -15650,CCOc1ccc(NC(=O)c2cc3cc4ccc(OC)cc4nc3o2)cc1,1,0.8176197,297 -15671,CN(C)c1ccc(C=Nc2ccccc2)cc1,0,0.41734475,5203 -15675,O=C(Nc1cccnc1)c1ccco1,0,0.18408814,15219 -15697,CCOCCCNC(=O)C(NC(=O)CNC(C)=O)c1ccc(C)cc1,0,0.09239861,21453 -15731,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccc(Cl)cc1,0,0.22081941,12775 -15734,Cc1cccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)c1,0,0.07290941,22353 -15772,CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.3708508,6303 -15781,Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.3002599,8778 -15810,Cc1cc(C)cc(N2Cc3ccccc3C2)c1,0,0.4923763,3641 -15823,O=C1c2ccccc2C(=O)N1c1ccc(Cl)cn1,0,0.40188494,5563 -15825,O=C(Nc1ccccc1Cl)N1CCn2c(nc3ccccc32)C1,0,0.39308712,5790 -15838,Cc1cccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)c1,0,0.1254465,19367 -15840,CCCCN(C(=O)Nc1ccc(OCC)cc1)C1CCN(C(C)=O)CC1,0,0.05632348,22799 -15860,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccccc1N,0,0.45657924,4353 -15864,CC(NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1)c1ccccc1,0,0.18133795,15436 -15866,CC1CCN(c2c(NCC3CCC(C(=O)N4CCCCC4)CC3)c(=O)c2=O)CC1,0,0.08571088,21807 -15876,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccccc1,0,0.2598966,10627 -15878,O=C(c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.5702915,2456 -15910,CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C,0,0.39771092,5686 -15913,CCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F,0,0.70663846,1018 -15918,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1,0,0.19828123,14181 -15924,Cc1ccnc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1,0,0.354294,6790 -15942,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,0,0.17779276,15681 -15977,O=C(Oc1ccccc1Cl)c1ccccc1P(=O)(O)O,0,0.3247489,7784 -15980,CCOC(=O)C1C(=O)NCC1c1ccccc1,0,0.12594074,19325 -15986,COc1ccccc1CNC(=O)CCCOc1cc(=O)n(C)c2ccccc12,0,0.29172608,9125 -15998,CC(C)CN(CC(C)C)C(=O)CC(=O)NC(=O)c1ccc(Cl)cc1,0,0.16879201,16332 -16024,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,0,0.39216894,5810 -16031,COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.32269692,7869 -16035,CN(C)c1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1,0,0.37297282,6254 -16045,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.24695718,11232 -16098,CCC(C)NC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.12848203,19162 -16106,COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O,0,0.7068954,1015 -16125,CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.13307425,18820 -16176,COc1ccc(Nc2ncc(C(=O)O)c3ccccc23)cc1,0,0.34116036,7214 -16250,O=C(CSCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2650382,10365 -16269,COc1ccccc1C1NC(c2ccccc2OC)C(C)C(=O)C1C,0,0.31462675,8181 -16322,O=C1CSC(c2ccccn2)N1c1ccc(Cl)c(Cl)c1,0,0.4717824,4029 -16328,CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccccc3)no2)cc1,0,0.27679217,9785 -16347,CC1CCC(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)CC1,0,0.06667249,22573 -16353,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccco1,0,0.15086272,17583 -16362,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.47552118,3956 -16371,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1,0,0.12905744,19110 -16377,Cc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)n1,0,0.3526982,6838 -16387,COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1,0,0.25478047,10848 -16410,CN(C)c1ccc(C(=O)OCc2ccccc2)cc1,0,0.3082875,8459 -16427,Cc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.5705471,2453 -16474,COc1ccc(C)cc1NC(=O)Nn1cnnc1,0,0.12290511,19532 -16506,Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.14681548,17860 -16524,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1,0,0.25478908,10847 -16532,Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.26557225,10336 -16560,CC(N)C12CC3CC(CC(O)(C3)C1)C2,0,0.25173518,10993 -16572,CCC(C)C12CN3CCN(CC(C)(C3)C1=O)C2,0,0.16872148,16336 -16578,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1c1ccccc1,0,0.356651,6713 -16581,N#Cc1ccc(Nc2ccccc2)c(N)c1,0,0.29119515,9145 -16595,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1C,0,0.17650606,15766 -16617,CC1CC(C)(C)CC2(C1)NC(=S)N(c1ccccc1)N2,0,0.3247507,7783 -16633,CCOc1ccccc1N1CCN(C(=O)C(F)(F)F)CC1,0,0.24222717,11498 -16636,CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.46855554,4102 -16644,CC1(C(=O)O)Cc2ccccc2C(=O)O1,0,0.16590033,16516 -16646,CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC,0,0.1525218,17456 -16647,CC1CC(C(F)F)n2nc(C(=O)O)cc2N1,0,0.05169021,22897 -16650,CCOC(=O)C(C(=O)Nc1ccccc1C)C1CCCCC1,0,0.20389026,13834 -16699,CCCCCCCCS(=O)c1sc2nc(C)cc(C)c2c1N,0,0.61275816,1921 -16706,Clc1ccc(OCCn2ccnc2)c(Br)c1,0,0.31817064,8040 -16716,O=c1[nH]c2ccccc2n1Cc1ccccc1,0,0.27779746,9739 -16723,COc1ccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1,0,0.11758574,19907 -16727,CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1,0,0.49433425,3604 -16739,CC(C)CCCC(C)NS(=O)(=O)Cc1ccccc1,0,0.26754537,10238 -16747,CC(C)Sc1nc2ccccc2c(=O)[nH]1,0,0.29523638,8979 -16759,Fc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1,0,0.3631828,6513 -16760,Cc1cc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)no1,0,0.11238624,20244 -16774,CCOc1cc(OCC)cc(C(=O)O)c1,0,0.15008457,17634 -16789,O=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1,0,0.16588405,16519 -16797,C=CCn1c(-c2ccc(C)cc2)nc2ccccc21,0,0.22777176,12374 -16813,N#Cc1cn(-c2ccccc2)nc1-c1ccco1,0,0.39003888,5847 -16822,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1,0,0.14763255,17805 -16831,Cn1cc(S(=O)(=O)Nc2cccc(F)c2)c(=O)n(C)c1=O,0,0.09723889,21172 -16838,C#CCn1c(=NC(=O)c2ccc(Cl)s2)sc2cccc(OC)c21,1,0.6884139,1155 -16869,CC1=CCC2C(=O)N(Cc3ccccc3)C(=O)C2C1,0,0.31396255,8210 -16888,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],0,0.2718162,10035 -16895,CCNC(=S)NCCN1CCCCC1,0,0.22010738,12825 -16911,O=C(NCCCN1CCOCC1)c1ccccc1,0,0.1283664,19173 -16939,O=C(CCCOc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.20491627,13770 -16947,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O,0,0.69878757,1080 -16950,CCc1cccc(C)c1NC(=O)CSc1ncn[nH]1,0,0.10129962,20939 -16992,COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC,0,0.561395,2570 -17043,CC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.25894254,10663 -17044,CC(=Nc1ccccc1)C1=C(O)C(C)OC1=O,0,0.2605933,10593 -17073,CCCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.08140902,22009 -17076,Cc1cc(C)cc(OCC(=O)Nc2cccc(C(=O)O)c2)c1,0,0.13225229,18880 -17078,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1Cl,0,0.33391434,7462 -17082,COc1ccccc1CC(=O)N1CCCc2ccccc21,0,0.28140473,9587 -17094,CC(C)NC(=O)C(=O)NC1CCCCCC1,0,0.2162728,13066 -17096,CC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1,0,0.28772053,9308 -17116,COCCNCC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.14220203,18181 -17128,COc1ccccc1CNC(=O)c1cccc(N(C)C)c1,0,0.14156598,18226 -17160,COc1ccc(C2NC(=O)C(C)S2)cc1,0,0.20279449,13910 -17168,O=C1CSC(c2ccc(Cl)cc2)N1,0,0.26729575,10251 -17197,CCOCCNC(=O)c1ccc2c3c(cccc13)CC2,0,0.39164555,5819 -17212,CCCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccccc1,0,0.4388091,4730 -17245,COc1ccc(C)c2sc(=NC(=O)c3ccccc3)n(C)c12,0,0.5980827,2112 -17250,COc1ccc(Cl)cc1Nc1nc(N)nc(C(F)(F)F)n1,0,0.59386265,2156 -17251,O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,0,0.30727017,8499 -17269,CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1,0,0.3704347,6314 -17275,Cc1ccc(CNC(=O)CCCC(=O)O)cc1,0,0.08724076,21734 -17277,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)CC1,0,0.17774436,15686 -17329,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl,0,0.4239737,5056 -17330,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1,0,0.39345956,5785 -17343,CC(NC(=O)c1ccc(Cl)s1)C1CCCO1,0,0.18898988,14849 -17368,CC1CCCCN1Cc1nc2ccccc2c(=O)[nH]1,0,0.25114408,11022 -17391,CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,1,0.5349895,2946 -17403,CCOC(=O)CC1ON(C)C(=O)N1c1ccc([N+](=O)[O-])cc1,0,0.16613354,16501 -17411,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccccc1F,0,0.4481617,4517 -17431,COc1cc(Cl)c(C)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.1199312,19738 -17432,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.2511037,11023 -17438,CCc1c(C)nc(N)nc1N1N=C1SCC#N,0,0.29261103,9094 -17458,O=C(O)CC(c1cccc(Cl)c1)n1cccc1,0,0.20523392,13749 -17467,CCCc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.3566647,6712 -17473,Cc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.14981768,17653 -17483,CC(=O)c1cnc(Nc2ccccc2)s1,0,0.3009491,8760 -17490,CO/N=C/NC(=O)NOCc1c(Cl)cccc1Cl,0,0.2777639,9740 -17497,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.25964695,10638 -17503,COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1,0,0.422927,5077 -17518,O=C(CSCc1ccc(Cl)cc1)N1CCCCC1,0,0.17902598,15605 -17521,COc1ccc(NC(=O)CC(C)C)c(OC)c1,0,0.17889132,15621 -17527,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.19854833,14163 -17531,Cc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C,0,0.20478934,13777 -17569,CCOC(=O)c1c(NC(=O)CCc2ccc(CC)o2)sc(C)c1C,0,0.6316806,1699 -17571,Cc1cc(N2CCCC2)c(C)cc1C=O,0,0.469763,4071 -17572,Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1,0,0.41204706,5305 -17580,CN(C)CCNC(=O)c1cc(Br)ccc1Cl,0,0.19491181,14416 -17596,NCCOc1ccccc1Cc1ccccc1,0,0.28071946,9626 -17614,COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1OC,0,0.25737122,10734 -17621,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)c(Cl)c1,0,0.42579952,5015 -17622,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.41796833,5192 -17655,CCCS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,0,0.25865987,10681 -17665,COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.35394713,6801 -17745,CCCn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.18454482,15185 -17748,CC(C)NC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.39313105,5788 -17757,CCc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1,0,0.2683152,10207 -17764,COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.34935263,6936 -17814,COc1ccc(C)cc1NC(=S)NNC(=O)c1ccccc1Cl,0,0.3102972,8367 -17817,CCCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1,0,0.15620744,17223 -17849,O=C(c1cccc(Br)c1)N1CCCC1,0,0.15829639,17080 -17850,CC1=CC2=NCC(O)CN2C=C1,0,0.16757214,16394 -17852,Cc1nnc(NC(=O)c2c(F)cccc2F)s1,0,0.09299099,21422 -17862,O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.22869155,12306 -17863,CC(=O)c1c(C)[nH]c2ccccc2c1=O,0,0.27191618,10030 -17881,O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1,0,0.19514841,14402 -17900,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2,0,0.70982444,994 -17901,COC(=O)Cn1c(C)nc2ccccc21,0,0.1735583,15960 -17906,CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1,1,0.8424241,200 -17925,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCOCC1,0,0.047343347,22959 -17931,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(C)cc2C)c1,0,0.49387318,3617 -17948,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl,0,0.31618816,8120 -17966,Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.29185417,9119 -17975,COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC,0,0.5296159,3022 -17979,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Cl)cc1,0,0.37830663,6129 -17985,CCOC(=O)c1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.20127183,14007 -17991,COc1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1,0,0.5588204,2603 -17992,Cc1ccc(Cl)cc1NC(=O)CC(C)(C)C,0,0.25803214,10708 -18007,COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C,0,0.48670954,3751 -18032,CCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.2508448,11039 -18052,COc1ccc(CC(=O)OCCN(C)C)cc1,0,0.18856472,14882 -18089,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc(OC)c2OC)cc1,0,0.24470218,11355 -18093,CCCC1S/C(=N/N=C/c2ccc(C)cc2)N(Cc2ccc(OC)cc2)C1=O,0,0.77022654,568 -18109,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(F)cc1,0,0.36653987,6433 -18119,O=C(c1ccccc1S(=O)(=O)NCC(O)COc1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.18094459,15458 -18159,CCOc1ccc(CC(C(N)=O)C(N)=O)cc1CN(C)C,0,0.19900973,14133 -18166,COc1cccc(Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.21502882,13136 -18222,COc1ccc2c(C(=O)CN3CCC(C)CC3)c[nH]c2c1,0,0.40297532,5528 -18226,COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-],0,0.124346204,19431 -18259,COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nc(O)cc1=O,0,0.36776116,6394 -18264,CCC(C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.1843111,15204 -18294,CCCCOc1ncnc2c1[nH]c1ccc(OCC)cc12,0,0.57636946,2377 -18320,Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.23661198,11827 -18328,CSc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.36572546,6454 -18336,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.17579962,15817 -18348,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.331079,7561 -18351,COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC,0,0.25907457,10657 -18358,CNC(=O)C(Sc1nc(C)nc2c1oc1ccccc12)C(C)=O,0,0.38198704,6046 -18373,COc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.3539487,6800 -18386,CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1OC,0,0.37925655,6108 -18397,COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1,0,0.5415429,2850 -18398,CCCC1C2C(=O)N(c3ccc(OC)cc3)C(=O)C2ON1c1ccccc1,0,0.315153,8162 -18402,COc1ccc2c(c1)cc1n2CCN=C1NCCO,0,0.36944166,6342 -18405,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,0,0.13381864,18781 -18408,CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.2202826,12811 -18422,C=CCc1cccc(/C=N/n2c(C)nnc2C)c1O,0,0.46529475,4175 -18446,O=c1nc2sc3ccccc3n2c(=O)n1-c1cccc(Cl)c1,0,0.5871875,2245 -18508,Cn1nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)c2ccccc2c1=O,0,0.25970936,10636 -18521,CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.5147846,3269 -18560,CCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O,0,0.42456585,5040 -18573,CCC(C)[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.1939824,14495 -18581,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1ccccc1,0,0.22741514,12397 -18582,CCCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.090998076,21526 -18601,COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1OC,0,0.2945674,9016 -18602,CC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,0,0.14062984,18279 -18606,CCOCCn1c(C(C)C)nc2ccccc21,0,0.3269222,7699 -18635,CC(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.15250713,17457 -18657,Cc1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1,0,0.24973564,11089 -18658,COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.32228878,7894 -18671,COc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1,0,0.45409584,4404 -18686,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(C)CC1,0,0.10826671,20513 -18700,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1,0,0.5280713,3045 -18711,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1Cl,0,0.50096995,3497 -18716,CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)C2c3ccccc3C=NN21,0,0.3311812,7556 -18737,Cc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.75315106,697 -18755,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1,0,0.22283185,12669 -18823,O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.17029306,16220 -18825,CCC(=Nc1cc(OC)ccc1OC)c1c(O)[nH]c(=O)[nH]c1=O,0,0.20875323,13509 -18848,Cc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.545894,2793 -18864,O=C(Nc1ccc(Cl)cc1)NC1CCCCC1,0,0.26690924,10267 -18865,COC(=O)CSc1nc(NC#N)nc(NC(C)C)n1,0,0.2539418,10887 -18871,COc1ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1,0,0.20567057,13712 -18919,CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1,0,0.25005904,11078 -18967,CCOC(=O)c1c(C)sc2c1N(C(C)=O)c1cc(Cl)ccc1S2,0,0.7691775,572 -18973,Cc1cc(=O)[nH]c(SCC(=O)O)c1C#N,0,0.18680444,15002 -18981,CSC(=NS(=O)(=O)c1ccccc1)SC,0,0.18300413,15304 -19006,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccccc3)CC2)=C(O)C1,0,0.15134089,17546 -19008,CNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.04080394,23025 -19011,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C,0,0.19088723,14698 -19014,CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1,0,0.5550395,2645 -19020,CCNC(=O)C1CC(=O)OC12CCCCC2,0,0.13870199,18431 -19027,CSc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1,0,0.19765495,14221 -19047,c1ccc(SCCc2ccncc2)cc1,0,0.21777248,12969 -19062,COc1ccc2[nH]c(=O)c(CNc3ccc(C)c(C)c3)cc2c1,1,0.6465048,1539 -19083,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1,0,0.2864009,9354 -19135,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C,0,0.6248514,1775 -19140,C[N+](C)(C)CCCC(=O)c1ccc2c(c1)OCO2,0,0.279902,9650 -19151,Clc1ccccc1-c1nc(N/N=C/c2cccnc2)c2ccccc2n1,0,0.81219256,327 -19160,Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1,0,0.61889446,1847 -19169,Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1,0,0.5374272,2907 -19176,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)c(OC)c1,0,0.31992546,7978 -19182,COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.42144164,5104 -19199,CCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.42174408,5097 -19224,COn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.50440615,3436 -19227,O=CC(Cl)P(=O)(N1CCCCC1)N1CCCCC1,0,0.46249488,4231 -19241,CN=Cc1c(NC)nc2c(C)cccn2c1=O,0,0.4187083,5175 -19245,O=C(Nc1ccc(Cl)cc1)N1CCc2[nH]c3ccccc3c2C1,0,0.7397282,790 -19259,CN(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)(C)C,0,0.3812786,6068 -19273,O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.175698,15827 -19274,CCCOc1cc(C)nc(-c2ccccc2O)n1,0,0.4864278,3754 -19276,COC(=O)c1c(C)c(C)nc(N)c1C#N,0,0.38465738,5979 -19290,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1,0,0.5230458,3134 -19294,COc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1,1,0.844297,190 -19295,CC(C)[C@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O,0,0.71063334,988 -19350,COc1cc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.14720409,17833 -19352,CCCNCCC(c1ccco1)c1ccccc1OC,0,0.36816332,6380 -19368,CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.53882515,2885 -19389,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C,0,0.59504104,2148 -19401,COc1ccccc1Oc1coc2c(CN(C)C)c(O)ccc2c1=O,0,0.51737607,3208 -19438,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)sc21,0,0.6133141,1912 -19456,Fc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.5192523,3180 -19460,CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.15924893,17004 -19511,O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21,0,0.49168983,3656 -19516,CSCCC(N=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.17566864,15829 -19523,Cn1c(NC(=O)c2ccccc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.3802343,6089 -19605,CCCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2,0,0.6471535,1531 -19612,O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCCC1,0,0.13464732,18699 -19619,CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21,0,0.26114133,10563 -19640,C=C(C)CSc1nc2ncc(Cl)cc2[nH]1,0,0.31667235,8101 -19653,Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1,0,0.7783616,516 -19656,CCCCCCN=C(C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35075608,6883 -19675,CCN1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1,0,0.34549883,7078 -19680,O=C(c1ccccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.10992386,20415 -19684,COc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.4022213,5548 -19697,CCC(=O)NCCc1nc2cc(NC(=O)c3ccccc3OC)ccc2n1C,0,0.2294085,12270 -19701,CC(C)CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,0,0.7625804,635 -19705,CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12,1,0.6255453,1767 -19735,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)CC1,0,0.16156572,16834 -19770,Cc1ccc(C(=O)CCC2CCCCC2=O)cc1,0,0.39894447,5653 -19795,CC1CCc2nc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1,0,0.2983569,8856 -19819,C(=N/n1cnc2ccccc21)\c1cccnc1,0,0.22942975,12268 -19850,Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](CCC(C)C)c2)cc1,0,0.56528515,2507 -19855,CC(C)CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.29577374,8952 -19866,COC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.420429,5134 -19898,Cc1cc(C)n(CC(=O)N/N=C/c2ccco2)n1,0,0.06971225,22470 -19903,CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1,0,0.4057812,5445 -19911,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3c(C)cccn3c2=O)cc1,0,0.48349905,3810 -19926,Cc1cc(=O)n(CC2CC(c3ccc(Cl)cc3)=NO2)c2ccccc12,0,0.7220255,905 -19955,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccc(C(=O)O)cc1,0,0.38973436,5857 -19960,COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12,0,0.2558503,10800 -19976,COn1c(SC(C)C)nc2ccccc2c1=O,0,0.23586074,11876 -19978,Cc1ccc(N2C(=S)N=C(Nc3ccccc3C)C23CCOC(C)(C)C3)cc1,0,0.5521834,2692 -19980,C=C(C)CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.18780811,14936 -20008,COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1,0,0.5638579,2534 -20054,CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.51045233,3333 -20067,CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O,1,0.629863,1715 -20071,CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12,0,0.62415105,1783 -20082,CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12,0,0.52855206,3038 -20161,COCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.7933176,435 -20189,COc1cc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc(OC)c1OC,0,0.19770056,14218 -20202,CC(C)COn1c(=S)[nH]c2ccccc2c1=O,0,0.32476684,7782 -20205,CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1,0,0.6429182,1580 -20214,COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC,0,0.55056447,2720 -20224,Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1,0,0.7286628,850 -20225,Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.6924839,1133 -20229,CCCN1C2=NCCCN2c2ccccc21,0,0.2607793,10585 -20311,COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.33603436,7387 -20328,COCCn1c(C)cc(C2=NNC(=Nc3ccccc3F)SC2)c1C,0,0.69255507,1131 -20340,Cc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C,0,0.43926492,4722 -20351,O=C(CSCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.24004921,11634 -20372,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.3622976,6539 -20374,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(F)c(F)c1F,0,0.19405448,14488 -20387,COc1ccccc1CNC(=O)C[n+]1ccccc1,0,0.15186033,17505 -20390,CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.196338,14313 -20392,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.15682435,17182 -20395,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(N)=O)C(C)C)cc1,0,0.09798129,21130 -20401,CSc1cccc(NC(=O)c2cnccn2)c1,0,0.2072922,13587 -20404,NC(=O)C1CNc2ccccc2O1,0,0.19697352,14273 -20405,CCc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.23766558,11776 -20420,CC(C)Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.22295678,12652 -20425,Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3,0,0.13382062,18780 -20443,CC1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.120640166,19685 -20450,CCCCN1Cc2cc(C(=O)c3cc(OC)ccc3O)cnc2NC1=O,0,0.20002222,14071 -20459,Cc1ccc(C)c(-n2ccnc2SCC(=O)O)c1,0,0.093323514,21403 -20466,COC(=O)c1ccccc1NC(=O)/C=N/O,0,0.27283046,9969 -20490,CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)C)cc3)nc2c1,0,0.5627583,2551 -20499,Cc1ccc(S(=O)(=O)NCc2cccnc2)s1,0,0.19450939,14449 -20502,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.17096935,16170 -20509,Cc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.5844899,2274 -20513,Cc1cc(C)n2nc(SCC(=O)N(C)C)nc2n1,0,0.07370482,22314 -20522,Cc1cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)n1C,0,0.37826005,6131 -20523,C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1C1CCCCC1,0,0.11624583,20010 -20524,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nc2n1,0,0.28309593,9483 -20538,CSc1ccccc1C(=O)Nc1nccs1,0,0.19923511,14121 -20599,CCCc1cc(=O)[nH]c(SCC(=O)NCCCC(=O)OCC)n1,0,0.06475093,22622 -20604,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12886395,19130 -20606,Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1,0,0.11689774,19956 -20637,Cc1cccc(OCc2nc(-c3ccccn3)n[nH]2)c1,0,0.38133368,6065 -20651,COc1ccccc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.26488534,10375 -20657,CCCNC(=O)C1CNc2ccccc2O1,0,0.18002205,15521 -20661,CCCC(C)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.2938485,9047 -20672,CC(Sc1nnc2ccccn12)C(=O)N1CCc2ccccc2C1,0,0.06560003,22606 -20674,O=C(COC(=O)Cc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.15789035,17110 -20687,CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(Cl)c2)n1,0,0.13435254,18723 -20704,COc1ncnc2c1cnn2-c1ccccc1,0,0.30310318,8679 -20705,CC(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.15467359,17314 -20707,COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1,0,0.28962564,9216 -20720,Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1,0,0.6583285,1415 -20834,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1,0,0.2205852,12795 -20842,Cc1sc2ncnc(N(C)Cc3ccco3)c2c1C,0,0.5106592,3329 -20846,COc1ccc2c(c1)C(=O)N(c1ccccc1)C(=O)C2,0,0.35018876,6905 -20850,Cc1cc2[nH]c(=O)c3ccccc3n2n1,0,0.23142436,12142 -20880,CCN(c1ccccc1)S(=O)(=O)c1ccc(N)c(OC)c1,1,0.44911993,4498 -20885,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C,0,0.6297086,1719 -20889,CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)cc(C)c2)c1C,0,0.47649828,3939 -20910,CC(C)CSc1nc2ccccc2c(=O)[nH]1,0,0.29950896,8808 -20914,COc1ccccc1Nc1[nH+]c(C)cs1,0,0.32291716,7855 -20916,CCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)C1CCS(=O)(=O)C1,0,0.124805845,19403 -20925,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(F)cc2)c1O,0,0.49926022,3521 -20937,CC(C)(C)NC(=O)NC(=O)CSc1nnc2ccccn12,0,0.13123916,18957 -20941,O=C(NC1CCC(O)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.11116158,20328 -20952,O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1,0,0.37245262,6263 -20962,CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(C(F)(F)F)cc2)oc1O,0,0.7683754,578 -20963,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.09468332,21328 -20980,COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC,0,0.28616667,9361 -20997,Fc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.1737244,15950 -21004,Cc1cnc(C(=O)OCC(=O)NCc2ccccc2)cn1,0,0.12977624,19059 -21007,CC(C)NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.11392294,20149 -21047,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)s2)cc1,0,0.1606214,16899 -21048,CC(C)CNS(=O)(=O)c1cc(C(=O)N2CC(C)OC(C)C2)c(Cl)cc1Cl,0,0.20033845,14053 -21049,COc1ccccc1-c1nnc(SCc2nc3ccccc3s2)n1C,0,0.41843078,5180 -21054,CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.2250965,12526 -21071,C=CCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccc(Cl)cc2c1=O,0,0.5392931,2882 -21094,Cc1ccc(N2C(=O)N(CC(=O)N(C)Cc3ccccc3)C(=O)C2C)cc1,0,0.17620483,15789 -21119,Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1,1,0.7676014,587 -21142,O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccc(F)cc1,0,0.23900922,11692 -21158,COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1OC,0,0.17726296,15711 -21190,CCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1,0,0.2023174,13948 -21209,Cc1sc(NC(=O)c2ccco2)nc1-c1ccccc1,0,0.59950495,2093 -21238,C[C@@H](C(=O)Nc1ccccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.09971303,21026 -21239,O=C(NCCc1ccccc1)c1ccc(=O)[nH]c1,0,0.19151281,14654 -21240,O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.54431456,2814 -21261,Cc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(C)c1C,0,0.29040736,9176 -21297,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccccc3F)ccc21,0,0.11008961,20401 -21309,Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1N,0,0.21001582,13428 -21312,CC(CCc1ccccc1)NC(=O)c1ccc(Cl)nc1,0,0.2554635,10819 -21325,CCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.17053626,16203 -21334,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O,0,0.6671949,1323 -21346,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,0,0.19693694,14277 -21349,Cc1cnc(NC(=O)C2COc3ccccc3O2)s1,0,0.3491282,6945 -21363,COc1ccc(CCNC(=O)c2c(C)noc2C)cc1,0,0.21754234,12983 -21365,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1,0,0.19776353,14207 -21381,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.1743728,15909 -21382,Cc1nc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)cc1Cl,0,0.49043167,3672 -21422,O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1,0,0.23611006,11856 -21430,Cc1cc(C)c(C#N)c(SC(F)F)n1,0,0.36727732,6407 -21443,Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1,0,0.5783836,2344 -21459,Cc1cnc(C(=O)Nc2nccs2)cn1,0,0.236011,11866 -21465,CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2n1CC(C)C,0,0.093048446,21419 -21487,Cc1cc(C(=O)OCC(=O)NCCC(C)C)c2ccccc2n1,0,0.09569206,21264 -21510,CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3n2C)c(=O)n(C)c1=O,0,0.31226552,8270 -21515,O=S(=O)(/N=C(\Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1,0,0.47364777,3995 -21520,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1,0,0.5731527,2417 -21523,O=S(=O)(/N=C(\Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1,0,0.48054346,3863 -21527,Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.48613423,3758 -21534,Cc1cc(N)n(-c2ccc3ccccc3c2)n1,0,0.3881446,5887 -21544,Cc1nc(NC(=O)CSc2nnc3ccccn23)c(Cl)cc1Cl,0,0.27581897,9834 -21545,Cc1c(NC(=O)C(C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.09471283,21324 -21581,Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)[nH]c(=O)c12,0,0.4142416,5263 -21593,Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c1=O,0,0.26192188,10522 -21607,CCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.21881378,12902 -21618,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,0,0.54900753,2742 -21634,CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N,0,0.25985038,10629 -21636,c1ccc2sc(N3CCOCC3)nc2c1,0,0.23127717,12149 -21657,CCCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.07831123,22126 -21659,Cc1ccc(CNC(=O)c2ccccc2N)cc1,0,0.28210035,9551 -21663,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1,0,0.8048007,357 -21671,Oc1ccccc1/C=N/NC1=NCCCCC1,0,0.3144089,8189 -21709,Cc1nnc(SC(C)C(=O)N2CCc3ccccc32)s1,0,0.110680476,20359 -21742,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.07332162,22337 -21792,Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1C,0,0.25538832,10822 -21794,CCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1cnc2ccccc2c1=O,0,0.116292454,20009 -21797,Cc1cccc(Oc2ccccc2NC(=O)c2cnccn2)c1,0,0.36404672,6490 -21825,Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1,0,0.19772777,14215 -21835,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.39348963,5784 -21836,CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.13462265,18702 -21843,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1,0,0.2060476,13680 -21866,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,0,0.5598858,2588 -21869,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2ccccn2)n1,0,0.06924201,22485 -21885,Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1,0,0.20820521,13539 -21924,Cc1nn2c([nH]c(=O)c3ccccc32)c1C=O,0,0.34217644,7186 -21931,O=C1CC(Nc2ccccc2)C(=O)N1CCc1ccccc1,0,0.27601978,9822 -21944,Cc1cc(Nc2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1,1,0.6392742,1607 -21961,CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(N)=O,0,0.14669587,17869 -21978,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)[nH]c1=O,0,0.3040888,8634 -21981,CCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.3555719,6749 -21990,O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl,0,0.23393887,11983 -22027,COc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1,0,0.34893614,6956 -22029,CC(C)CNC(=O)NC(=O)COc1ncnc2sccc12,0,0.21746294,12990 -22040,Cc1cc(C)n2nc(C(=O)NCCc3ccccc3)nc2n1,0,0.12133811,19645 -22045,CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.09353091,21386 -22056,COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1,0,0.31686768,8089 -22072,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCC3C)n2N)c1,0,0.08546047,21820 -22098,CCS(=O)(=O)c1ccc2oc(Nc3cc(C)cc(C)c3)nc2c1,0,0.59597266,2135 -22109,CC(C)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.10011105,21008 -22112,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl,0,0.29376167,9053 -22116,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCC(=O)OC,0,0.19225793,14607 -22133,CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC,0,0.27016556,10119 -22134,O=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)nc2sccn12,0,0.21923034,12881 -22137,Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1,0,0.73103297,839 -22140,CCOC(=O)c1[nH]nc(-c2cc(CC)c(O)cc2O)c1-c1cscn1,0,0.72461283,887 -22162,O=C(CSc1ccc2c(c1)OCCO2)Nc1ncc(Cl)cc1Cl,0,0.5539147,2667 -22178,CCCc1cc(=O)[nH]c(SCC(=O)NC)n1,0,0.11693664,19950 -22179,COCCCNCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.3657393,6452 -22192,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-],0,0.43369263,4847 -22201,Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1,0,0.42222604,5084 -22210,C=CCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.47200432,4026 -22232,Cc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.15414053,17357 -22281,C=CCc1cccc(Cl)c1OCCON1C(=O)CCC1=O,0,0.13221443,18883 -22285,OCCOCCNc1ncnc2sc(-c3ccccc3)cc12,0,0.55293244,2678 -22297,CCC(CC)C(=O)Nc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.080769375,22040 -22316,O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cn1,0,0.4568333,4346 -22339,COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1O,0,0.41090882,5329 -22364,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,0,0.3809449,6075 -22382,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2681653,10216 -22399,CN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1,0,0.10733557,20579 -22401,CC(C)NCCOCCOc1ccccc1F,0,0.26804134,10219 -22403,CCOC(=O)C(=O)Nc1ccccc1C(N)=O,0,0.17966712,15550 -22421,COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)c1,0,0.6198251,1827 -22428,O=C(c1cccc(F)c1)N1CCC(N2CCOCC2)CC1,0,0.07924165,22099 -22432,O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCOCC1,0,0.12990476,19051 -22436,Cc1ccc(Nc2nc(=O)[nH]nc2C)cc1,0,0.19278379,14571 -22442,O=c1[nH]c(NCCO)nc2ncn(Cc3ccccc3)c12,0,0.28963798,9213 -22459,CCc1c(C)nc(SCC(N)=O)c(C#N)c1C,0,0.32314765,7847 -22465,Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1,0,0.3467432,7038 -22482,COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC,1,0.68833774,1158 -22544,CCCc1cc(=O)[nH]c(SCCOc2ccc(OCC)cc2)n1,0,0.31661102,8105 -22546,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1OCC,0,0.2824146,9526 -22564,N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.23096652,12169 -22568,CC(NC(N)=O)C(=O)OCc1ccc(Cl)cc1Cl,0,0.2085846,13518 -22620,CCN(CC)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.2904133,9175 -22649,CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1,0,0.10940293,20442 -22655,CC(C)NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.111802764,20288 -22659,COCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.10255016,20864 -22666,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.20323154,13884 -22687,O=C(Nc1nccs1)c1cc2c(s1)CCCCC2,0,0.5272463,3066 -22713,C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O,0,0.6429479,1579 -22724,CC(NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.19438319,14466 -22757,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccccc1,0,0.1834937,15269 -22773,CC(C)CCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.67974496,1215 -22797,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1,0,0.049369887,22940 -22798,CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.5362865,2925 -22800,COc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)c1,0,0.2609226,10576 -22821,CCOC(=O)Nc1ccc(C)cc1C,0,0.24253729,11474 -22828,O=C(CSc1nncn1-c1ccccc1)NCc1cccs1,0,0.16494553,16594 -22836,CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.13225353,18879 -22858,O=c1[nH]c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2[nH]1,0,0.34004632,7260 -22874,COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.29621625,8928 -22880,CCOC(=O)CCCNC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.086319946,21784 -22899,COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1OC,0,0.20590527,13693 -22970,COc1cc(/C=N/Nc2nc3ccccc3o2)cc(OC)c1O,0,0.75895023,661 -23004,O=C(COC(=O)c1cncc(Br)c1)NC1CC1,0,0.09298841,21423 -23021,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.14786229,17787 -23071,CC1CCCC(NC(=O)COC(=O)c2ccc3ccccc3n2)C1C,0,0.22607264,12466 -23135,Cc1cc(Nc2ccccc2)n(CCO)n1,0,0.19291468,14558 -23139,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OC)cc1,0,0.06532261,22613 -23142,COc1ccccc1CNc1ccc(C(=O)O)cc1,0,0.22179204,12720 -23148,O=C(CN1CCOCC1)Nc1nc2ccc(Br)cc2s1,0,0.2329232,12062 -23164,NC(=O)Nc1ccc2c(c1)OCCO2,0,0.17295538,15996 -23194,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1,0,0.12877545,19140 -23198,Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-],0,0.6863314,1168 -23231,COc1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.20789112,13556 -23235,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1,0,0.16533488,16569 -23236,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F,0,0.13629209,18588 -23240,N#Cc1c(N)n[nH]c1CCCN,0,0.16228592,16787 -23293,O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Br,0,0.48201504,3834 -23306,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1,0,0.46607348,4152 -23315,CCOc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.20715971,13603 -23368,CCCNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.09275395,21433 -23370,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1,0,0.096973956,21190 -23403,CCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1,0,0.4383378,4739 -23406,Cc1ccc2nc(SCC(=O)NCc3ccco3)[nH]c2c1,0,0.32139206,7922 -23415,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1,0,0.03251379,23074 -23461,CCN(CC)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.090927094,21532 -23473,CCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.067551225,22538 -23479,COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C,0,0.4498168,4473 -23483,COCCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.27103066,10074 -23488,CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O,1,0.3752229,6201 -23492,C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1,0,0.5332812,2970 -23504,CC(=O)Nc1ccc(NC(=O)C(C)O/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.3441912,7125 -23505,CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(F)cc1,0,0.26029614,10604 -23506,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.10920771,20453 -23517,CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.47578305,3952 -23520,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O,0,0.34737176,7017 -23566,Cc1ccc(C2=N/C(=C\N(C)C)C(=O)O2)cc1,0,0.30452564,8610 -23576,O=C(O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.15177113,17512 -23585,Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.5588945,2601 -23592,Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1,0,0.85312676,163 -23594,CCC(Sc1nc(N)cc(N)n1)C(=O)O,0,0.15962137,16975 -23601,COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1,0,0.22259551,12679 -23630,CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.055471454,22819 -23637,CCCCCN(C(=O)CN(C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13964957,18357 -23649,COc1ccc(N2C(=O)c3ccccc3NC23CCC(C)CC3)cc1,0,0.40887138,5373 -23682,Cc1cc(C)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)c1,0,0.28059494,9633 -23700,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCOCC1,0,0.096646056,21201 -23713,O=C(COc1ccccc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccccc2)c1,0,0.32338563,7835 -23714,O=C(O)CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O,0,0.14322452,18120 -23752,CCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,0,0.15893686,17033 -23753,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.05577704,22811 -23778,Cc1cc(/C([O-])=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1,0,0.6197737,1828 -23791,COc1cc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1,0,0.2834754,9471 -23795,CC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl,0,0.15694176,17172 -23799,O=C(NCCO)C1(c2ccc(Cl)cc2)CCCC1,0,0.21733564,12995 -23800,O=C(O)C1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.1999664,14073 -23803,Fc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.49642926,3574 -23819,CCOc1ccccc1NC(=S)/C(=C(\[O-])c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1,0,0.786157,469 -23823,Cc1ccc(-n2c(C)cc(/C([O-])=C(/C(=S)Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1,0,0.71516395,951 -23831,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.20854567,13521 -23854,CCc1c(C)nc2nc(NC(C)=O)[nH]n2c1=O,0,0.18175097,15408 -23858,CCC(C)C(=O)Nc1ccc(OC)cc1OC,0,0.15457949,17322 -23875,CN1CCN(CC(=O)O)CC1,0,0.134357,18722 -23885,Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.26235226,10500 -23886,CC(=O)c1ccc(OC(C)C)c(CC(C(N)=O)C(N)=O)c1,0,0.20651676,13642 -23890,CCS(=O)(=O)Nc1ccc(NC(C)=O)cc1,0,0.18407352,15221 -23903,CC1Cc2ccccc2N1C(=O)CNCCCN(C)C,0,0.1652655,16571 -23914,COc1cc(C(=S)N2CCCCC2)ccc1O,0,0.2714187,10054 -23920,CC1=C(C)CC(C(=O)Nc2ccc(C(N)=O)cc2)C(C(=O)O)C1,0,0.18513188,15135 -23955,CC(=O)NCCNC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.050310533,22921 -23985,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.15234333,17465 -23990,CC1CC(C)CN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)C1,0,0.45991725,4276 -24008,O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccccc1OC(F)F,0,0.13120928,18961 -24009,O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.6323065,1691 -24015,CCC(C)NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.090173535,21580 -24023,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.054584485,22841 -24033,CC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.08992876,21594 -24036,CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1,0,0.2241804,12575 -24075,CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.2537747,10894 -24079,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)s1,0,0.31302455,8247 -24082,COc1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1,0,0.15945593,16989 -24085,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)ccc1Cl,0,0.4995817,3517 -24096,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,0,0.110182144,20397 -24128,COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)N(C)C,0,0.3366513,7364 -24162,CCNC(=O)COc1ccc(-c2ccccc2)cc1,0,0.30439368,8617 -24166,CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.13711889,18530 -24195,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,0,0.34194073,7194 -24211,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccco1,0,0.11757208,19908 -24228,COc1ccc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.1120906,20267 -24245,CN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)[nH]1,0,0.34138003,7208 -24249,CCc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.19109236,14683 -24253,CCOc1ccc(S(=O)(=O)Nc2nc3cc(OC)ccc3s2)cc1,0,0.5958416,2137 -24272,COC(=O)CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C,0,0.09225989,21459 -24282,CC(C)(C)c1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.3332001,7489 -24301,COC(=O)c1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2OC)cc1,0,0.58109003,2314 -24308,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1,0,0.2594343,10645 -24320,COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl,0,0.45384452,4409 -24326,CCOC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1,0,0.30584785,8547 -24349,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1,0,0.13401747,18754 -24350,O=S(=O)(N/N=C1/CC(c2ccccc2)Oc2ccccc21)c1ccc(Br)cc1,1,0.714069,959 -24352,Cc1ccc(CNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1,0,0.47386277,3990 -24392,CCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.27054504,10101 -24397,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.13902421,18406 -24402,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.046103466,22976 -24405,O=Cc1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.14981367,17654 -24415,CN(C)C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.14467874,18000 -24427,Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.18757951,14954 -24435,CCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.10334217,20822 -24509,COCC(C)NC(C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1,0,0.25626668,10782 -24557,COC(=O)CNC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.12501723,19392 -24560,O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19845678,14170 -24572,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccc1,0,0.16773757,16384 -24602,Cc1ccc(C)c(NC(=O)CN2C(=O)CNC2=O)c1,0,0.11713916,19935 -24622,COc1ccccc1-n1c(C)cc(SC)c(C(C)=O)c1=S,0,0.39663815,5712 -24638,O=c1cc(CO)occ1OCc1ccccc1,0,0.27206427,10021 -24656,CN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1,0,0.12180065,19617 -24659,COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC,0,0.62303585,1794 -24664,CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1,0,0.13288362,18839 -24675,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2C)c1=O,0,0.5016074,3481 -24684,Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1C,0,0.44939354,4487 -24693,Cc1ccnc2nc(C(=O)Nc3nccs3)nn12,0,0.14367387,18082 -24697,c1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1,0,0.29822674,8861 -24699,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.4118936,5311 -24717,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.07779478,22151 -24722,C=CCc1cc(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc(OC)c1O,0,0.4220797,5087 -24763,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)s1,0,0.34543914,7080 -24767,CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C/C(C)=N/O)c(Br)c(OC)c(O)c12,0,0.66562414,1338 -24773,Cc1ccc(C2NNC(=O)C2NC(=O)c2ccccc2)cc1,0,0.22233248,12694 -24807,Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1,0,0.12723097,19249 -24811,CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Br)c(C)c2)cc1,0,0.18631479,15035 -24834,CC(Cc1ccccc1Sc1ccc(O)cc1)N(C)C,0,0.4789139,3891 -24842,O=[N+]([O-])c1ccc(O)c(-c2nn[nH]n2)c1,0,0.21252228,13289 -24846,Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.1294058,19084 -24848,CCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,0,0.18087474,15461 -24868,Cc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.20706382,13609 -24897,Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.38625708,5939 -24907,O=S(=O)(NCCCc1ccccc1)c1ccccc1,0,0.25006217,11077 -24908,CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2O)C(C(=O)O)C1,0,0.19428265,14471 -24917,O=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O,0,0.83055156,244 -24959,O=C(Nc1ccccc1)c1[nH]ncc1[N+](=O)[O-],0,0.21937525,12867 -24969,CN(C)NC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.80734557,349 -25007,COc1ccc(NC(=O)CN2CCOCC2)cc1,0,0.14476337,17996 -25010,CCn1ncc(/C=C2\CCC/C(=C\c3cnn(CC)c3C)C2=O)c1C,0,0.83597445,224 -25035,CC(NS(=O)(=O)c1ccccc1)C1COc2ccccc2O1,0,0.22487345,12535 -25038,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.52527076,3099 -25045,Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1C,0,0.86796594,125 -25060,FC(F)Oc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.22257146,12683 -25067,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.6228429,1797 -25083,O=C(N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.3611768,6569 -25090,COc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.26193163,10520 -25092,CC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1,0,0.23969133,11655 -25119,Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,0,0.2023544,13945 -25125,NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.32963127,7621 -25131,O=C(NNS(=O)(=O)c1ccccc1)c1ccncc1,0,0.102723606,20855 -25153,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1,0,0.3794652,6104 -25166,Cc1ccc(C=C2C(=O)c3ccccc3C2=O)s1,0,0.8123359,326 -25181,CCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC,0,0.05998067,22737 -25187,Cc1c(C(=O)NCc2ccccc2)cnn1-c1ccccc1,0,0.25430217,10869 -25188,COc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.43859977,4732 -25189,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,0,0.61839306,1854 -25192,COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1,1,0.3393524,7277 -25211,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1,0,0.5007611,3500 -25230,CCCCCNCc1cccn1C,0,0.2649165,10372 -25237,COc1cc(/C=C2\OC(=O)c3c(OC)cccc32)ccc1O,0,0.7619536,644 -25239,O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1,0,0.48864007,3702 -25254,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1cccs1,0,0.48237616,3827 -25258,Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1,0,0.44801113,4524 -25264,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccs1,0,0.33064136,7580 -25265,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,1,0.6653859,1342 -25269,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1,0,0.40667734,5418 -25280,COC(=O)c1c(C)c2c(C)cc3ccccn3c-2c1C(=O)OC,0,0.5523876,2690 -25290,COC(=O)NNC(=O)c1ccccc1C,0,0.16757065,16395 -25293,COC(=O)c1ccccc1NC(=S)NC(=O)C1CC1,0,0.17817177,15664 -25323,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.09179287,21481 -25330,CCCN1C(=O)/C(=C/c2ccc(C)o2)SC1=Nc1ccc(OCC)cc1,0,0.84453946,188 -25339,Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,0,0.7778892,518 -25347,COc1cccc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1,0,0.5628852,2550 -25409,CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.2817295,9567 -25423,Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C,0,0.57058585,2452 -25430,COc1nn(C(C)C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-],0,0.54576457,2797 -25431,Cc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1[N+](=O)[O-],0,0.4005158,5606 -25439,CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.4231329,5072 -25451,CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)s1,1,0.83500373,229 -25460,Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1,0,0.12578322,19336 -25466,CCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.18955958,14810 -25475,C=CCn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.22093411,12765 -25498,CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.5185118,3187 -25508,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,0,0.3464669,7048 -25514,O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.5909139,2196 -25516,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(C)C2)cc1,0,0.16339543,16712 -25523,COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1F,0,0.6134321,1911 -25528,COc1ccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1,0,0.68402964,1185 -25554,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1,0,0.1083227,20511 -25574,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.8366083,219 -25576,Clc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl,0,0.51827765,3192 -25585,COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1,1,0.548307,2756 -25591,CCOC(=O)c1cc(C(=O)Nc2ccccc2F)nn1C,0,0.16360359,16695 -25659,CCCCNC(=S)NNC(=O)c1csc2ccccc12,0,0.24539295,11321 -25685,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1Cl,0,0.23875181,11708 -25686,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl,0,0.7259262,872 -25690,CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCOCC1,0,0.1215596,19631 -25695,COc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1,0,0.5300903,3016 -25700,COc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1,0,0.8129194,321 -25724,Cc1c(Cl)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.2936144,9057 -25736,CC(C)N(C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1)C(C)C,1,0.58781177,2235 -25738,Cc1ccc(CNCCC2=CCCCC2)cc1,0,0.2962372,8926 -25744,N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1,0,0.8137985,316 -25747,C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)OCO2,0,0.299309,8820 -25754,CC(=O)c1ccc2c(ccc3ccccc32)c1,0,0.55260855,2684 -25756,CCOP(=O)(OCC)C(NC(=O)c1ccccc1Cl)=C(Cl)Cl,0,0.26081404,10579 -25762,COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc32)cc1,0,0.3465441,7046 -25775,C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1,0,0.30331713,8672 -25852,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-],0,0.5637851,2535 -25864,Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1,0,0.15428501,17343 -25870,CC1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2Cl)C1,0,0.28832802,9275 -25879,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccccc1,1,0.7986012,394 -25884,Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12,0,0.7878546,458 -25951,OCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.5885807,2229 -25953,C=CCOc1ccc(CNC(C)(C)C)cc1OC,0,0.21691403,13020 -25958,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.573272,2416 -25959,COc1ccc(C(=O)NC(=S)NC(C)C)cc1Br,0,0.2557282,10803 -25961,Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1,0,0.09225135,21460 -25997,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,0,0.2452898,11324 -26043,O=C1Cc2ccccc2Sc2ccc(Cl)cc21,0,0.62443393,1779 -26044,COc1ccc(Sc2ccccc2CN(C)C)cc1OC,0,0.3586228,6655 -26045,O=C(Nc1ccccc1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.15966196,16972 -26047,O=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.17660767,15759 -26071,CON(C)c1nc(NCC(C)C)nc(OCC#N)n1,0,0.27244923,9994 -26080,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1,0,0.16312647,16729 -26081,CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.18929277,14824 -26086,CCC(=O)c1ccc(O)c(CC=C(C)C)c1,0,0.40294844,5529 -26089,COc1nn(C(C)C(=O)N/N=C/c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.39124054,5825 -26096,COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.29475555,9004 -26131,CN(C)C(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.7910074,446 -26133,Cn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1,0,0.44519272,4581 -26160,CCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.16142505,16844 -26166,Cc1ccc(C2C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1,0,0.68836963,1156 -26180,CC(C)(C)OC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21,0,0.24003863,11636 -26192,CCOC(=O)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.76675713,595 -26197,CCC(=O)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.21411774,13194 -26201,CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1,0,0.37826988,6130 -26214,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1,0,0.19804291,14194 -26230,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C,0,0.72848785,851 -26238,Nc1c(N=Nc2ccccc2F)c(=O)[nH]n1-c1ccccc1,0,0.4847545,3782 -26247,C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CNc2ccccc2OC)C1,0,0.17992672,15529 -26254,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(OC)cc1,0,0.58077997,2316 -26268,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.7970143,408 -26272,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(F)cc1,0,0.53822166,2894 -26273,CCc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.29331514,9068 -26299,CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(Cl)cc1,0,0.2880503,9288 -26362,CC1CCCCN1c1ncnc2ccccc12,0,0.22297716,12650 -26388,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.13160753,18924 -26392,Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1,0,0.40423784,5494 -26406,CSCCC(NC(=O)c1ccoc1C)C(=O)O,0,0.12695798,19264 -26419,CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.07289649,22354 -26423,Cc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1,0,0.47945595,3882 -26426,COc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1,0,0.116242945,20011 -26444,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.18042919,15490 -26466,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC,0,0.10138383,20936 -26473,Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.67027485,1299 -26477,Cc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1,0,0.5477884,2764 -26478,N#CCSc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.3679692,6387 -26501,CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1,0,0.19535582,14389 -26504,CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)cc1Cl,0,0.3328952,7497 -26511,COCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15533295,17281 -26530,COc1ccc(CCNC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.282451,9524 -26577,O=c1ncn(-c2ccc(F)cc2)c2ncccc12,0,0.32574102,7744 -26581,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(O)c2)C1,0,0.2934327,9062 -26588,CCCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.044295028,22990 -26593,O=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1,0,0.3957212,5730 -26606,Cc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1,0,0.35873896,6653 -26609,CC(C)(C)c1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1,0,0.4524389,4431 -26624,Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2,0,0.69869167,1082 -26635,CSc1ncccc1C(=O)OCC(=O)NC(N)=O,0,0.09256655,21441 -26665,Cc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1NC(=O)c1ccco1,0,0.3011231,8747 -26674,CCNC(=S)NNC(=O)c1ccc(OC(F)F)cc1,0,0.16147465,16842 -26682,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.08398656,21893 -26686,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(O)c1,0,0.4060462,5436 -26706,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1cccc(Cl)c1,0,0.73327786,821 -26734,Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1,0,0.555358,2639 -26758,CCOC(=O)c1cnc2c(C)c(-c3ccccc3)[nH]n2c1=O,0,0.32268068,7872 -26766,O=C(COc1ccc(Br)cc1Br)NC(=S)N1CCCc2ccccc21,0,0.5168655,3225 -26767,CC(C(=O)c1cn(C)c2ccccc12)c1ccccc1,0,0.34060273,7234 -26782,O=C(O)COc1ccccc1,0,0.1374591,18509 -26800,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0,0.60055417,2067 -26809,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.78491586,476 -26815,CC1=CCC2CC1C2(C)C,0,0.3387495,7309 -26825,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0,0.4124003,5301 -26828,NCCNCCNCCN,0,0.13790536,18484 -26837,OCCOc1ccccc1,0,0.21821621,12945 -26850,C/C=C/C=C/C(=O)O,0,0.20329987,13876 -26870,ClCC1CO1,0,0.19385667,14504 -26890,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.5779287,2352 -26915,Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.7832052,485 -26928,CC(=O)OCC1OC(Sc2cccc3cccnc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.15738176,17135 -26944,CCOc1ccc(Cl)cc1CNCCNCC(C)O,0,0.27513486,9866 -26947,CSc1ccc(CNc2ccc(C)cc2)cc1,0,0.54258096,2836 -26975,CCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1,0,0.16168313,16827 -26989,COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.26156986,10543 -27047,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3Cl)C2SC1,0,0.32211143,7902 -27060,O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1Br,0,0.74914604,727 -27064,C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(Br)cc1,0,0.43414146,4830 -27090,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCCCC2)cc1,0,0.46733037,4131 -27093,Cc1ccc([N+](=O)[O-])cc1N=C(c1cccc(Br)c1)N1CCOCC1,0,0.2707219,10088 -27123,CCCCNCc1ccc(SC)cc1,0,0.25889057,10669 -27160,COc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1,0,0.11356194,20164 -27163,Cc1ccc2c(c1C)NC(=O)C21NC(CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21,0,0.24528202,11325 -27173,COc1ccc(/C=C2/CCOC2=O)cc1,0,0.47558844,3954 -27177,CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.22370963,12609 -27184,Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1,0,0.42045277,5133 -27205,COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1,0,0.2960737,8937 -27210,N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1ccccc1,0,0.66335595,1365 -27225,COC(=O)c1nc2nc(C)cc(=O)n2[nH]1,0,0.12272659,19544 -27226,COc1ccc(OC)c(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)c1,1,0.60251737,2038 -27230,COc1ccc(Cc2c(O)nc[nH]c2=O)cc1,0,0.27056164,10100 -27245,CCN(CC)CCOC(=O)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.33052185,7584 -27246,COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccccc1F,0,0.70392,1038 -27283,Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1,0,0.715267,948 -27321,CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1,0,0.3571966,6695 -27345,CC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.3203784,7960 -27358,CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1,0,0.61889845,1846 -27361,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2nc[nH]c2c1,0,0.6815023,1203 -27366,Cc1cccc(OCc2nnc(N)s2)c1C,0,0.26338637,10456 -27416,O=C(CSc1nc2ccc(Cl)cc2[nH]1)c1ccc2c(c1)OCO2,0,0.54991025,2731 -27421,NCCc1nnc(SCC(N)=O)o1,0,0.073854476,22303 -27422,NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.16504733,16583 -27439,O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,0,0.2207252,12781 -27443,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.22603,12468 -27506,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.2011851,14014 -27517,C/C(=N\Nc1nnc(C)c(=O)[nH]1)C(=O)O,0,0.1084968,20499 -27545,Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1,0,0.4834635,3811 -27573,COc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC,0,0.2754462,9851 -27574,CCN(CC)CCNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.06933341,22481 -27582,O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1,0,0.18528666,15120 -27591,CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.121164486,19655 -27595,CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1,0,0.49942786,3518 -27613,Cc1cccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c1,0,0.58521897,2265 -27619,NS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc1,0,0.25632334,10779 -27637,CCN(CC)CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.111967586,20278 -27657,CCOC(=O)CSc1ncc(OC)c(Sc2ccc(OC)cc2)n1,0,0.25775024,10715 -27663,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2cccc(C(F)(F)F)c2)cc1C,0,0.77249044,549 -27668,Cc1nc(Cl)c(C#N)cc1-c1ccccc1,0,0.47814116,3911 -27674,COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.23711824,11801 -27676,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccccc1,0,0.22598329,12469 -27677,Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1,0,0.7864681,465 -27699,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl,0,0.5107001,3327 -27708,CCN(CC)C(=O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.23048486,12197 -27719,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc(Cl)c2)n1,0,0.6470434,1533 -27725,N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.32582447,7740 -27732,CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N,0,0.69500107,1105 -27753,COc1ccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.57659835,2373 -27759,CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(OC(C)=O)cc2)S1,1,0.5804418,2325 -27760,COC(=O)COc1ccsc1C(=O)OC,0,0.1677715,16381 -27764,O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(c2ccccc2)CC1,0,0.45915332,4292 -27766,Cc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.35988155,6615 -27770,CCC(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.22410594,12579 -27776,COc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1,0,0.7222074,904 -27784,N#Cc1cc(-c2ccccc2)cnc1Cl,0,0.4464403,4557 -27798,CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,1,0.64269054,1585 -27808,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1sc(-c2ccccc2)nc1C,0,0.7542351,688 -27813,Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.69232637,1135 -27821,CCOC(=O)CSc1ncc(OC)c(Sc2ccc(Cl)cc2)n1,0,0.3884469,5883 -27823,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2F)n1,0,0.55484176,2650 -27824,CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1,0,0.2393241,11669 -27854,C=CCNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1,0,0.31508875,8166 -27858,CCOC(=O)CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.3072426,8501 -27881,C=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.58582526,2258 -27887,CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1,0,0.5561175,2629 -27927,COc1ccc(Cn2ccc(=O)c(Cc3c(Cl)cccc3Cl)c2C)cc1,0,0.7713763,558 -27928,c1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.6551974,1451 -27932,COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,0,0.6587764,1411 -27942,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(Cl)cc1Cl,0,0.7975284,406 -28009,OC(COc1ccccc1)CN1CCN(c2ncccn2)CC1,0,0.24773921,11174 -28021,CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.3569926,6705 -28027,FC(F)(F)c1cc(Cl)c2nc(-c3ccccc3)cn2c1,1,0.5333128,2969 -28031,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O,0,0.6359289,1645 -28036,CC1CN(c2nc(-c3ccccc3)nnc2-c2ccccc2)CC(C)O1,0,0.55571896,2636 -28040,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccccc1,0,0.20980778,13440 -28046,Cc1cccc(Cn2ccc(-c3ccc(Cl)cc3)c(C#N)c2=O)c1,0,0.7671265,592 -28060,Clc1cccc(C2NCCc3[nH]cnc32)c1,0,0.3780681,6142 -28073,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)Nc1ccc(F)cc1F,0,0.60975844,1960 -28088,O=C(NNC(=O)c1ccccc1-n1cccc1)c1cccc(Cl)c1,0,0.23413856,11971 -28091,O=C(N/N=C/c1ccc(OCCCF)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.5975646,2115 -28094,COc1ccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.4727219,4014 -28103,Cc1ccc(N2C(=O)C(CN(C)C)C2c2ccccc2)cc1,0,0.35207555,6850 -28130,Cc1ccc2c(c1)/C(=N/OC(=O)c1ccc(F)cc1)CCS2,0,0.37212998,6269 -28132,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(C)cc1,0,0.18803951,14920 -28138,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.26977023,10140 -28163,CCn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.18726394,14979 -28168,CCOc1ccccc1C1c2cc3c(cc2OC(C)(N2CCCC2)C1C)OCO3,0,0.6972601,1089 -28173,CCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.36937845,6345 -28195,O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1,0,0.575151,2394 -28215,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)Cl)=NCC1,0,0.21942927,12862 -28220,Fc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1,0,0.76767725,583 -28230,CC(=O)Nc1cccc(Oc2cnc3ccccc3n2)c1,0,0.30586487,8543 -28233,CCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.64173406,1592 -28257,CC(Cl)C(=O)NNc1cccc(Cl)n1,0,0.15053658,17600 -28290,O=c1[nH]n(-c2ccc(F)cc2)c2ncccc12,0,0.32095477,7937 -28313,Cc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.566598,2494 -28317,CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.51324284,3293 -28321,Cc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1,0,0.40193382,5560 -28322,CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1-c1ccccc1,0,0.55246764,2689 -28332,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C=O,0,0.45847937,4311 -28338,Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl,0,0.5276698,3057 -28344,COC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC,0,0.22751892,12393 -28354,O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,0,0.4555314,4376 -28359,N#CCOC(=O)c1sccc1-n1cccc1,0,0.18354517,15264 -28362,CCC(=O)NNc1cccc(Cl)n1,0,0.17762971,15698 -28374,CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1,0,0.54381883,2821 -28378,Cc1cccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,0,0.48916942,3689 -28401,Clc1ccc(Cc2ccc(Cl)nn2)c(Cl)c1,0,0.5221946,3148 -28416,COC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O,0,0.34236354,7180 -28430,Cc1ccc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.64685255,1536 -28439,Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br,0,0.6022461,2043 -28442,Clc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,0,0.60304976,2033 -28443,CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccccc2)CC1,0,0.27526385,9861 -28448,O=[N+]([O-])c1ccc2nccn2c1,0,0.21792355,12958 -28453,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.84893674,171 -28455,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1,0,0.35104045,6876 -28488,COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2,0,0.6931823,1123 -28491,Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1,0,0.41061756,5341 -28496,COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1,0,0.18081456,15465 -28500,COc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1,0,0.5528355,2679 -28507,Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1,0,0.60784644,1984 -28514,Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c2ccccc2)c1,0,0.35531232,6763 -28528,O=C(N/N=C/CCc1ccccc1)c1ccccc1,0,0.32196027,7910 -28530,CC(C)c1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.49139282,3663 -28556,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2,0,0.5031762,3461 -28557,Cc1nc(C(=O)Nc2ccccc2Cl)cc2c1[nH]c1ccccc12,0,0.8401062,208 -28563,C=CCNC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,0,0.29230517,9100 -28581,Cc1ccc(/C=N/NC(=O)c2ccco2)s1,0,0.31986615,7982 -28584,COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(OC)c2)c1C#N,0,0.47798473,3913 -28589,CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1,0,0.8164842,301 -28595,COc1ccc(C(=S)Nc2ccccc2)cc1,0,0.3691829,6350 -28609,CC(=NCCN1CCN(C(=S)Nc2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O,0,0.15695266,17171 -28624,O=C(Cc1ccccc1)N/N=C/c1cccs1,0,0.2956124,8960 -28658,CC(C)(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24787624,11165 -28660,Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1,0,0.43382493,4844 -28676,N#Cc1c(NC(=O)COC(=O)c2ccc(F)cc2)sc2c1CCC2,0,0.43687877,4770 -28678,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCCCn3ccnc3)c2c1,0,0.67561495,1259 -28685,CC(C)(C)NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.108914874,20474 -28696,Cc1ccccc1NC(=O)C1C2CCCC1C2c1ccccc1,0,0.26574892,10323 -28709,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1,0,0.52524155,3100 -28716,O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.05461769,22840 -28717,Cc1cc(C)c[n+](CC(=O)c2cc3ccccc3oc2=O)c1,0,0.36532852,6462 -28724,Cc1ccc(C)c(NC(=O)C2CC3c4ccccc4C2c2ccccc23)c1,0,0.67213106,1283 -28740,Cc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.59985614,2084 -28747,O=C(/C=C/c1cccs1)c1ccc(Br)cc1,0,0.7871239,460 -28756,CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.49614,3581 -28759,COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1,0,0.43385342,4842 -28776,CCN(CC)C(=O)C(=O)N/N=C/c1cccs1,0,0.17065805,16192 -28779,C#CC[N+]1(CC#Cc2ccccc2)CCCC1,0,0.2515575,11001 -28791,CCC1=NN(C(=O)C(=O)Nc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.22445785,12563 -28822,CCC1=NN(C(=O)Cc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.23959221,11659 -28847,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccccc2)n1,0,0.27213773,10016 -28867,CCN(CC)C(=S)SCC(=O)c1ccccc1,0,0.19448027,14454 -28870,O=C(CCc1ccccc1)NNC(=O)COc1ccccc1,0,0.16564417,16542 -28886,Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1,0,0.31666157,8103 -28898,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc(F)cc1,0,0.45463353,4396 -28899,COc1ccccc1NCC(=O)N/N=C/c1cccnc1,0,0.15895893,17028 -28915,COc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1,0,0.21700181,13017 -28922,Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1,0,0.65860456,1413 -28930,CCCn1nnc2ccccc2c1=O,0,0.14070526,18274 -28931,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)ccc21,0,0.55940604,2595 -28953,CCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,0,0.13914646,18394 -28970,Cc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1,0,0.17959121,15556 -28982,COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1,0,0.65534526,1450 -29010,CC(C)n1nnc2ccccc2c1=O,0,0.16375826,16681 -29020,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1,0,0.7201599,922 -29037,CCN(CCO)Cc1csc2cccc(Br)c12,0,0.3226256,7873 -29117,CCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O,0,0.14880538,17725 -29126,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OC)cc1,0,0.51632845,3241 -29143,CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,0,0.12479638,19404 -29157,COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1,0,0.30397728,8638 -29158,CCOC(=O)C1=C(C)C(c2ccccc2OC)NC(=S)N1,0,0.29431936,9025 -29176,CCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.2776077,9749 -29177,Cc1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1,0,0.2645363,10397 -29188,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(C)cc3)n2)CCc2ccccc21,0,0.36511093,6467 -29207,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.04322934,23002 -29222,CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC,0,0.22520861,12518 -29238,Nc1c(N=Nc2cccc(Cl)c2)c(=O)[nH]n1-c1ccccc1,0,0.6149776,1895 -29241,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1cccs1,0,0.11295377,20209 -29250,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1C,0,0.10924337,20449 -29292,CCCC(C)NNC(=O)c1cc2ccccc2[nH]1,0,0.26240468,10496 -29294,CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C,1,0.9066191,59 -29295,COc1ccc(N2C(=O)C3ON(C4SC(=S)N(C)C4(C)C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1,0,0.26933983,10154 -29297,CCOc1c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2nn1C,0,0.39607513,5723 -29298,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3Cl)n2)s1,0,0.7899796,452 -29303,CCCCNC(=O)c1ccc2c(OCC)n(CCCC)nc2c1,0,0.08848095,21672 -29306,CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C,0,0.21836996,12931 -29320,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OCC)n2)s1,0,0.7532989,696 -29332,COc1ccccc1CNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.550921,2715 -29333,CCCCNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.22428627,12572 -29341,COCCNC(=O)c1onc(CCl)c1C(=O)OC,0,0.4229901,5076 -29342,COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1,0,0.6678806,1318 -29351,Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1,0,0.36700755,6418 -29352,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.7483506,735 -29354,CCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC,0,0.13051723,19000 -29373,O=C(NCc1ccccc1C(F)(F)F)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.44155216,4669 -29381,CCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.091507904,21497 -29383,CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O,0,0.08071187,22046 -29395,O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccn1,0,0.17990173,15532 -29413,O=C(NCCCCc1ccccc1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.2188293,12901 -29415,O=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.23158978,12137 -29439,O=[N+]([O-])c1cc2c(cc1/C=N/n1c(-c3ccccc3)n[nH]c1=S)OCO2,0,0.49237347,3642 -29449,CC(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-],0,0.19578725,14358 -29461,COc1ccc2c(c1)C1NC(=S)N[C@@](C)(O2)C1C(=O)Nc1ccccc1,0,0.40633646,5427 -29463,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1C,0,0.67965937,1217 -29464,O=C(NNc1cccc(Cl)n1)Nc1ccccc1,0,0.26028377,10605 -29467,Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)cc1,0,0.8163224,303 -29491,COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.7231858,897 -29507,Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.42924923,4939 -29522,C=CCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.09292673,21427 -29524,Cc1cc(C)cc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.2201117,12824 -29536,C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.08697982,21750 -29542,CCCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.05967102,22743 -29552,Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.56306964,2546 -29574,CCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC,0,0.20799847,13549 -29583,CCCn1nc2cc(C(=O)NCc3ccccc3OC)ccc2c1OCC,0,0.16201371,16807 -29593,C=CCC(CC=C)(NC(=O)c1ccccc1C)c1ccccc1,0,0.38320118,6013 -29623,CC[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21,0,0.78092676,501 -29626,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)n2)c1,0,0.80165565,380 -29652,Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,0,0.65609115,1442 -29666,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1,0,0.6528121,1469 -29680,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1Cl,0,0.16444899,16636 -29695,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.23204385,12110 -29700,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)n2)c1,0,0.7650174,615 -29704,N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1,0,0.7127192,971 -29721,COc1ccc(CCNC(=O)C(=O)Nc2nccs2)cc1OC,0,0.16865432,16340 -29725,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)=C(O)C1,0,0.21577552,13091 -29746,CC(=O)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.7555601,682 -29757,CCOc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1,0,0.6941935,1112 -29765,COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1,0,0.7159156,943 -29769,CCNC(=S)N1CCC(c2nc3ccccc3s2)CC1,0,0.19498593,14413 -29773,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1,0,0.693902,1116 -29776,CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.6773672,1243 -29797,CCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.39973468,5627 -29807,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1,0,0.25480512,10846 -29828,COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.23011862,12224 -29850,CC(C)(C)c1nn(-c2ccccc2)c2nc(Cl)c(C=O)cc12,0,0.711716,979 -29877,CCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1,0,0.60876733,1970 -29908,Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.26234183,10503 -29909,CCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.3305295,7583 -29912,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2,0,0.6379116,1622 -29939,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1cccs1,0,0.42587784,5011 -29945,Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-],0,0.6350501,1660 -29952,Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1,0,0.5303793,3011 -29958,CCOC(=O)c1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.24420461,11383 -30001,CCCC/C(C)=N/NC(=O)C(=O)NCCc1ccccc1,0,0.16670026,16456 -30005,COc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.36360335,6505 -30025,COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-],0,0.48131195,3850 -30052,Cc1ccc(C)c(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1,0,0.8352623,227 -30058,Cc1ccc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C,0,0.33296117,7496 -30071,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccccc1,0,0.07192288,22392 -30089,CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C)cc1,0,0.15556291,17268 -30110,CCC1NC(=S)N(C2CCCCC2)C1=O,0,0.21916282,12885 -30116,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.120855525,19671 -30145,Cc1nc2ccccc2n1CC(=O)N/N=C\C=C\c1ccccc1,0,0.45385382,4408 -30155,CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.76834273,579 -30157,CCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.28856832,9264 -30158,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1,0,0.4076662,5400 -30168,O=C(Nc1ccccc1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.298788,8842 -30175,Cc1cc(C)n(CCCO)c(=O)c1C#N,0,0.36840558,6374 -30224,COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1,0,0.29280767,9093 -30231,COCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3,0,0.7330128,823 -30233,CN(C(=O)CCc1nc2ccccc2s1)c1ccccc1,0,0.31804386,8045 -30244,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.36374506,6499 -30246,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)NC(=S)N1,0,0.47603583,3948 -30250,Cc1ccccc1Nc1nnc(C)c(=O)n1N,0,0.1920553,14617 -30267,COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.30961132,8397 -30271,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.1373891,18516 -30279,Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1C,0,0.42059073,5127 -30296,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(-n3cnnn3)c(OC)c2)c1,0,0.2680748,10218 -30300,C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2,0,0.7131652,969 -30303,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.23544686,11906 -30319,Cc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1,0,0.7414488,778 -30331,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.08931352,21621 -30336,CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCC3)c12,0,0.3494373,6932 -30342,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.104669854,20753 -30363,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12,0,0.3995185,5632 -30366,Cc1ccc(CNC(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)cc1,0,0.34026632,7250 -30375,CCn1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.05470979,22835 -30436,Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1,0,0.7751593,539 -30441,NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.36650935,6434 -30445,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.56261367,2554 -30458,Cc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1,0,0.1865709,15013 -30499,CCOc1ccccc1C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.5999751,2081 -30522,CN(C)C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1,0,0.1862546,15043 -30536,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21,0,0.17882589,15625 -30543,CN1CCN(CCOc2cccc(Cl)c2)CC1,0,0.27298543,9964 -30547,O=C(NNC(=O)c1ccccc1Cl)c1cccs1,0,0.24418095,11385 -30556,Cc1ccc(NC(=S)NNC(=O)c2ccco2)cc1,0,0.23975217,11650 -30592,C(=C/c1nc2ccccc2[nH]1)\c1ccccc1,1,0.8234097,277 -30600,COc1ccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,0,0.25939083,10647 -30607,CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.7648183,618 -30622,O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCS2,0,0.32351446,7828 -30630,CCNC(=S)NNC(=O)c1ccoc1C,0,0.1571401,17155 -30655,O=C1/C(=C\c2ccc3c(c2)OCO3)CCC/C1=C/c1ccc2c(c1)OCO2,1,0.93479943,24 -30662,CSc1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1,0,0.5241755,3119 -30737,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)C1,0,0.18649502,15017 -30740,N/C(=N\OC(=O)c1ccccc1Cl)c1ccccn1,0,0.23989993,11646 -30761,Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C,0,0.62281644,1798 -30781,O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1,0,0.22526786,12515 -30822,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.44733846,4538 -30823,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)c(C)c1,0,0.35945353,6630 -30824,O=C(N/N=C/c1ccsc1)c1cc(O)cc(O)c1,0,0.49467584,3599 -30834,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1,0,0.4610036,4255 -30850,O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1)c1ccccc1,0,0.6417897,1590 -30851,CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(F)cc1,0,0.21226235,13304 -30853,Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1,0,0.6008645,2063 -30860,CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1,0,0.3666033,6432 -30879,CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1,0,0.115804724,20028 -30892,Cc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C,0,0.19719848,14255 -30894,Cc1cccnc1-n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.5169093,3223 -30895,CC(NC(=O)c1ccc(F)cc1)c1ccccc1,0,0.22753255,12391 -30918,COc1ccc(NC(=O)CC(C)(C)C)c([N+](=O)[O-])c1,0,0.15038145,17614 -30925,CCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.19475646,14427 -30942,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2,0,0.6138376,1906 -30943,Cc1cc2nc(N)sc2cc1[N+](=O)[O-],0,0.3811097,6071 -30970,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC,0,0.17342871,15969 -30976,COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1,0,0.7273016,860 -30979,COc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1,0,0.44138432,4673 -30997,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.21330695,13250 -31013,Cn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O,0,0.6075882,1988 -31027,CCOC(=O)Cn1c(-c2ccc(Cl)nc2)nc2ccccc21,0,0.37209064,6270 -31030,N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.36948434,6341 -31048,CSc1nc(=O)n2cccc(C)c2n1,0,0.25456178,10857 -31095,CCCSc1nc(=O)n2cccc(C)c2n1,0,0.24875979,11133 -31096,CSCC(=O)/C(C#N)=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.6806388,1209 -31112,COc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnn2-c2ccccc2)cc1,0,0.5883814,2230 -31122,CCOC(=O)C(=CNc1ccccc1C)C(=O)OCC,0,0.31848416,8026 -31123,CCOC(=O)C(=CNc1cc(C)ccc1C)C(=O)OCC,0,0.34554136,7075 -31125,O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1,0,0.4296623,4931 -31134,CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1,0,0.8049733,353 -31154,COc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1,0,0.46173024,4246 -31159,CC(=O)c1ccc(S(=O)c2ccccc2)cc1,0,0.22465026,12546 -31160,Cc1nc(C(=O)N(C)C)nn1-c1ccc(Cl)cc1Cl,0,0.18253735,15344 -31162,CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.28428984,9435 -31164,CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N,0,0.72226596,902 -31183,CC(Oc1ccccc1Cl)C(=O)/C=C/N(C)C,1,0.57208973,2433 -31185,COc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.3416647,7200 -31213,O=c1cc(CO)occ1OCc1cccc(F)c1,0,0.3269436,7698 -31239,O=C(Nc1ccccc1)OCc1cc(-c2ccc(Cl)cc2)on1,0,0.5307484,3005 -31260,FC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1,1,0.5585816,2607 -31263,COc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.21622999,13068 -31266,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1,0,0.47032377,4063 -31292,CC(Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.21657345,13045 -31305,CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1-c1ccccc1,0,0.48005316,3875 -31310,O=S(=O)(c1ccccc1)N1CCCC1c1nc2ccccc2s1,0,0.41710845,5208 -31320,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccc(Cl)cc1,0,0.1885813,14880 -31322,CC1CCCN(Cc2cnc(Cl)s2)C1,0,0.2551482,10831 -31333,COc1ccc(C(=O)/C=C/N(C)C)cc1,0,0.6957121,1099 -31340,O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F,0,0.52998066,3018 -31388,O=C(c1ccccc1)c1cnc(-c2ccc(Cl)cc2)s1,0,0.6777624,1233 -31428,CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.206062,13679 -31429,O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1,0,0.4651562,4178 -31430,O=C(/C=C/Nc1ccccc1OC(F)(F)F)C(F)(F)F,0,0.4354422,4808 -31443,CCn1c(SCc2ccc(F)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.23848991,11722 -31445,C=CCSc1nc2c(sc3nc(C)cc(C)c32)c(=O)[nH]1,0,0.7139287,960 -31469,Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.15097235,17577 -31489,O=C(OCc1cnc(Cl)s1)c1ccc(Cl)cc1,0,0.40189445,5562 -31490,Cc1cc(OC(=O)c2ccc(F)cc2)c2nncn2n1,0,0.15820597,17094 -31492,CC1CCCCN1Cc1cnc(Cl)s1,0,0.28505498,9410 -31498,O=[N+]([O-])c1ccc(C2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.41960478,5157 -31502,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1C)=N2,0,0.6761255,1251 -31503,CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1,0,0.632377,1689 -31521,COc1ccc(NC(=O)OC(CN2CCCCC2)C(F)(F)F)cc1,0,0.23994423,11645 -31524,CN(C)c1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.39113367,5828 -31537,CN(C)C(=C(C#N)C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.40022123,5613 -31546,Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1,1,0.83505297,228 -31551,Cc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1,0,0.338562,7314 -31574,C/C(=N\OCc1ccc(Cl)cc1Cl)c1ccc(CC#N)s1,1,0.56232774,2559 -31580,O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2)s1,0,0.7073178,1010 -31585,O=C(c1cnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl,0,0.8279906,254 -31607,COc1ccc(CNC(=O)c2csc(Cc3ccccc3)n2)cc1,0,0.40931383,5366 -31612,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.12711988,19255 -31626,CCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.53319037,2972 -31632,COC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O,0,0.45229614,4435 -31652,O=C(NNS(=O)(=O)c1ccc(F)cc1F)C1Cc2c(ccc3ccccc23)O1,0,0.50121075,3492 -31674,CC(C)CC(=O)OCc1cn(-c2ccccc2)nn1,0,0.16428448,16646 -31675,Clc1ccc(COn2c(-c3ccccc3)nc3ccccc32)cc1,1,0.8249908,268 -31704,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1,0,0.5992918,2099 -31752,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1,0,0.23828857,11731 -31766,Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.47151005,4035 -31808,O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1Cl,0,0.3191655,8005 -31811,CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)c(Cl)c1,1,0.9113202,54 -31814,CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1,1,0.8814761,93 -31816,C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C,0,0.4279757,4967 -31825,CN(C)/C=C/C(=O)c1ccc(Cl)cc1,1,0.7257131,875 -31831,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1,0,0.5165773,3235 -31864,Cc1ccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.5865189,2253 -31872,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl,0,0.2531198,10927 -31895,COC(/C=C/Nc1ccc(C)c(C)c1)=C(C#N)C#N,0,0.7215496,908 -31902,CN(C)C(=O)c1noc2cc([N+](=O)[O-])ccc12,0,0.15311763,17410 -31909,Cc1ccc(C(=O)Nc2c(C#N)sc(SCC#N)c2-c2ccccc2)cc1,0,0.7639531,628 -31924,CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,1,0.78874654,456 -31944,Cc1ccc(Sc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1,0,0.2656763,10327 -31953,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccccc1,0,0.3896277,5863 -31981,COc1ccc(Nc2nccc(OC)c2C#N)cc1,0,0.47473922,3972 -31986,CC(=N\Nc1ccc(Cl)cc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.47192985,4028 -31995,CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2,0,0.49719685,3557 -32006,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.158643,17057 -32029,Cn1nc(C(F)(F)F)c2cc(-c3nnc(-c4ccccc4)o3)sc21,0,0.5640323,2528 -32044,OC(CNCc1ccc(F)cc1)(c1ccccc1)c1ccc(F)cc1,0,0.65799487,1418 -32068,O=C(C/C=N/OCc1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1,0,0.7069092,1014 -32073,Cc1ccc(CC(=O)NCCS(=O)c2ccc(Cl)cc2)cc1,0,0.18138859,15432 -32093,CC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.35885823,6646 -32096,COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl,0,0.47895503,3886 -32098,S=c1nc[nH]c2c1[nH]c1ccccc12,0,0.37806565,6143 -32118,ONC(=Nc1ccc(Cl)cc1)c1ccccc1,0,0.4227125,5081 -32119,Clc1cc(Cl)cc(Nc2ncn[nH]2)c1,0,0.46232316,4236 -32143,CCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.20288925,13906 -32171,Cc1ccc(NC(=O)N/C=C/c2ccco2)c(C)c1,0,0.63718927,1633 -32219,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NNC(=O)c1ccccc1,0,0.06971632,22469 -32232,COC(=O)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2=O,0,0.15981938,16956 -32235,COc1ccc(CNCC(O)(c2ccccc2)c2ccc(Cl)cc2)cc1,0,0.62386185,1785 -32241,COc1ccc(/C=N/NC(=O)c2sccc2OCc2ccc(F)cc2)cc1OC,0,0.78668755,462 -32243,Cc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.48260048,3824 -32248,CNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.59150916,2188 -32265,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccccc1OC)O2,0,0.120283365,19716 -32274,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1ccc(Cl)cc1Cl,0,0.76513064,613 -32282,Cc1ccc(NC(=O)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1,0,0.39298582,5791 -32291,O=C(NNC(=O)c1sccc1-n1cccc1)c1cccc(Cl)c1,0,0.2515236,11003 -32297,COC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O,0,0.19200298,14620 -32311,Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1C,0,0.16730939,16418 -32313,COC(=O)c1sc(N)nc1C(C)(C)C,0,0.2705851,10097 -32314,COc1ccc(Oc2nc(SC)nc3ccccc23)cc1,0,0.59359574,2162 -32321,O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1,0,0.29817837,8863 -32330,COc1ccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)cc1,0,0.48795772,3717 -32350,Cc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1,0,0.24376996,11402 -32385,CCN(CC)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.30210406,8718 -32397,NC(=O)C(c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,0,0.48731074,3732 -32417,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1C,0,0.1706876,16190 -32418,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1cccc(OC)c1,0,0.19966288,14090 -32457,COC(Cc1nnc(SC)n1-c1ccccc1)OC,0,0.1405407,18289 -32474,O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.35127363,6869 -32494,CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.41495052,5246 -32512,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.5314971,2996 -32536,Cc1cccc(C)c1NC(=O)C1=C(O)c2ccccc2N(C)S1(=O)=O,0,0.30671668,8516 -32567,COc1ccc(S(=O)(=O)n2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.6289822,1733 -32579,CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.17419668,15917 -32580,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1Cl,0,0.4482067,4515 -32585,O=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.2691784,10162 -32598,COc1ccc(Oc2ccccc2/C=N/O)cc1,0,0.5781058,2349 -32606,COc1ccc(-c2csc(-n3[nH]c(C)c(/C(O)=C/C(C)=O)c3=O)n2)cc1,0,0.5758336,2386 -32628,CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.59219104,2177 -32633,Cc1cccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)c1,0,0.74017537,786 -32634,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1cccc(Cl)c1,0,0.6330313,1682 -32643,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(F)cc1,0,0.28371233,9461 -32648,Cc1nn(CCOc2ccccc2)c(=O)n1-c1cccc(F)c1,0,0.26029935,10603 -32649,COc1cccc(-n2c(C)nn(C)c2=O)c1,0,0.22896425,12299 -32656,Cc1cccc(NC(=O)C2=C(O)c3ccccc3N(C)S2(=O)=O)c1,0,0.39945972,5634 -32657,CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24181932,11522 -32675,Cc1cccc(Oc2ncnc3onc(C)c23)c1,0,0.41196457,5307 -32678,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1,0,0.39628714,5719 -32704,O=C1CS/C(=C\[N+](=O)[O-])N1c1ccc(OC(F)(F)F)cc1,0,0.49655804,3572 -32714,CN(C)S(=O)(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.5245316,3113 -32724,CCOC(=O)c1cnc2c(cnn2C)c1NCCCN(C)C,0,0.27916232,9679 -32741,CC[n+]1c(S(=O)(=O)[O-])ccc2ccc(C)cc21,0,0.34581012,7068 -32776,Cc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1,0,0.5371178,2913 -32811,Cc1ccccc1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.33751047,7342 -32848,Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1,0,0.898903,73 -32854,COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)cc([N+](=O)[O-])c1O,0,0.61211824,1927 -32866,COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1,0,0.9452583,17 -32869,N#C/C(=N/Nc1ccccc1F)C(=N)N1CCOCC1,0,0.112536654,20235 -32898,Cc1c(C(=O)NN2CCN(C)CC2)cccc1[N+](=O)[O-],0,0.15139689,17539 -32903,CCc1ccccc1OCCCOc1ccc(OC)cc1,0,0.5263283,3081 -32909,Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C,0,0.7654962,609 -32917,COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1,0,0.24214785,11504 -32945,Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1,1,0.8853982,87 -32952,COc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.26727656,10252 -32968,Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,1,0.71665794,932 -32982,Cc1ccccc1-n1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1,0,0.54862595,2749 -32985,CC1CCCC(C)N1CC(O)COCC1COc2ccccc2O1,0,0.2956383,8958 -32988,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.14215039,18185 -32994,CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccc(C)cc2[nH]1,0,0.91013986,56 -33010,COc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.4896386,3682 -33014,Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1,0,0.50753635,3384 -33018,O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1,0,0.3125876,8256 -33027,NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccccc2F)cc1,0,0.506698,3397 -33033,CCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.14758833,17809 -33048,CCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.22209206,12706 -33078,O=C(N/N=C/c1ccco1)c1ccccn1,0,0.13819465,18465 -33079,O=C(Nc1ccccc1)c1ccccc1CCc1ccccc1,0,0.33157903,7545 -33089,Cn1nc([N+](=O)[O-])nc1Sc1ccc(C(C)(C)C)cc1,0,0.45799664,4322 -33090,CCCCNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.26949474,10148 -33104,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1,0,0.13965684,18354 -33106,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1ccco1,0,0.11667705,19977 -33127,COc1ccc(NC(=S)NCc2ccco2)cc1,0,0.2860853,9364 -33129,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1,0,0.08019693,22068 -33132,COC(=O)c1ccc(SCc2cnc(Cl)s2)cc1,0,0.41515517,5239 -33164,COCc1cc(=O)[nH]c2cc(NC(=O)C(F)(F)F)c(C)cc12,0,0.3808295,6079 -33167,Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O,0,0.25762787,10725 -33172,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.29572305,8953 -33177,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-],0,0.19111696,14677 -33178,Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1,0,0.32099006,7936 -33185,CC(C)C1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O,0,0.4360209,4793 -33189,CC(/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)=C\c1ccccc1,0,0.79545724,420 -33203,CCOc1ccccc1OCCOc1ccccc1CC,0,0.39767766,5690 -33204,O=S(=O)(Nc1ccc(F)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.45650926,4354 -33221,Cc1nc([N+](=O)[O-])nn1C12CC3CC(CC(Br)(C3)C1)C2,0,0.21523093,13127 -33227,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1CCOCC1,0,0.11029254,20387 -33229,CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1,1,0.5881771,2232 -33255,COc1cc(C(=O)NCCOc2ccccc2)c(Br)c(OC)c1OC,0,0.44305283,4643 -33290,CCOC(=S)N/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.32557577,7751 -33299,COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br,0,0.4541963,4401 -33301,Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.7072963,1011 -33310,COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O,0,0.5364143,2921 -33326,Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.2894823,9228 -33328,COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)ccc1O,0,0.8500605,169 -33332,O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.50306624,3462 -33336,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccccc2)C1=O)c1cccs1,1,0.27579013,9835 -33342,CC1(C)CC(=O)C=C(NCc2ccccc2)C1,0,0.15276049,17438 -33354,COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1,1,0.85245734,166 -33365,O=c1[nH]c(N/N=C/c2ccccc2)nc2ccccc12,0,0.7012418,1063 -33367,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(F)cc1,0,0.44634205,4561 -33400,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,0,0.4331177,4855 -33409,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.28906897,9242 -33415,Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)o1,0,0.56069183,2578 -33416,Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2,0,0.38176006,6050 -33418,CCCc1nc2c(C)cc(C)cc2c(N)c1CC,0,0.76994014,569 -33421,S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1,0,0.43234417,4872 -33428,CC(C)N1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,1,0.83619183,223 -33443,COc1cc(NC(=S)NCc2ccco2)cc(OC)c1,0,0.27597237,9823 -33449,C/C(=N\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1,0,0.30530015,8577 -33460,Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1,0,0.8402505,205 -33466,O=C(CNC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1,0,0.17889732,15620 -33485,Cc1ccc(N2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1,0,0.77434695,541 -33492,CCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.20918037,13483 -33500,Cc1ccc(OCCCC(=O)Nc2ccc(Br)cc2)cc1,0,0.36686128,6425 -33514,COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(C)cc1C,0,0.2824928,9517 -33540,CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2,0,0.07448754,22280 -33566,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C,0,0.27640596,9801 -33601,CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2cccnc2)C1,0,0.30357516,8659 -33637,COc1ccc(CCNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC,0,0.1809611,15456 -33646,CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C,0,0.2860396,9368 -33647,COc1nc(N/N=C/c2ccccc2F)nc(N2CCCCC2)n1,0,0.5032689,3459 -33650,Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1,0,0.18527746,15121 -33657,COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1O,0,0.50645137,3404 -33660,CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.46430495,4201 -33663,CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccccc1,0,0.59519976,2145 -33664,S=C(Nc1cccc(Cl)c1)N1CCOCC1,0,0.13007921,19031 -33667,O=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2,0,0.61429363,1901 -33675,Cc1ccc2nc(Cl)c(/C=N/NC(=O)CN3CCOCC3)cc2c1,0,0.431409,4898 -33680,Cc1ccc2cc(/C=N/NC(=O)CN3CCOCC3)c(Cl)nc2c1,0,0.46072176,4259 -33703,S=C(NCCSCc1ccccc1Cl)Nc1ccccc1,1,0.33464992,7433 -33714,O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1,0,0.528855,3033 -33718,CC1CN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.49293616,3632 -33734,Cn1c(CN2CCOCC2)nnc1SCc1ccccc1,0,0.14891462,17716 -33745,CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2,0,0.52345276,3129 -33765,CCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.6526693,1470 -33766,O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1,0,0.19750291,14230 -33780,CCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.44811434,4520 -33787,Cc1ccccc1/C=C1\OC(=O)c2ccccc21,0,0.74367845,763 -33800,COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(C)cc1,0,0.32363188,7821 -33821,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)cc2)cc1,0,0.28445196,9427 -33824,O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1cccc(Cl)c1,0,0.3364947,7371 -33847,Cc1ccc(C(=O)NC(O)C(Cl)Cl)cc1,0,0.2936654,9055 -33859,COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,0,0.31856945,8023 -33864,O=C(N/N=C/c1ccc(F)cc1)c1ccc(Br)cc1,0,0.54948777,2735 -33871,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1,0,0.30122092,8746 -33875,Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1C,0,0.4655564,4166 -33878,COc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,0,0.118058205,19876 -33880,O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14796314,17780 -33895,O=C(NC(=S)NC1CCSC1=O)c1ccccc1Cl,0,0.22084443,12771 -33975,COc1cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC,0,0.565736,2504 -33997,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.10663278,20628 -34021,CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1,0,0.5106635,3328 -34026,CC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.46323732,4220 -34060,Cc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.79690176,409 -34084,CCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C,0,0.5162044,3244 -34092,COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1,1,0.7725126,547 -34094,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccccc1,0,0.26234964,10501 -34115,O=C(CSc1ccccn1)Nc1nc2ccc(Br)cc2s1,0,0.46020532,4271 -34121,CCOC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.23929219,11672 -34123,CCCCN(CCCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.27022538,10115 -34139,COc1ccccc1NC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.3530351,6826 -34144,O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.3147397,8179 -34153,Cc1ccc(NC(=S)Nc2ncccc2C)c(C)c1,0,0.40902823,5370 -34171,Cc1occc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.27655685,9794 -34188,C/C(=C\C(=O)c1ccc(C)cc1)NCc1ccc(F)cc1,0,0.41510558,5241 -34208,COc1ccc(-c2c(C(=O)O)nc3ccccc3c2C(=O)O)cc1,0,0.52882785,3034 -34209,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,1,0.692502,1132 -34210,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.27448717,9894 -34212,Cc1cc(C)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.120762475,19677 -34227,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.14582063,17923 -34286,CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1,0,0.25558823,10811 -34293,Cc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,0,0.35755488,6684 -34294,CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.28725204,9330 -34318,COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1,1,0.41440013,5260 -34320,Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2,0,0.34562507,7070 -34321,CCCNc1[nH]c(=O)n(C)c(=O)c1N=O,0,0.16709705,16435 -34323,CCc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1,0,0.1182511,19863 -34336,Cc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1,0,0.52597433,3090 -34365,COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.34290487,7163 -34366,O=C(Cc1c(F)cccc1Cl)NCCCn1ccnc1,0,0.14616568,17903 -34370,Cc1ccc2nc(/C(C#N)=C\c3ccc([N+](=O)[O-])o3)[nH]c2c1,1,0.94429713,19 -34380,Cc1ccc(C(=O)NCCSc2ccccc2)cc1S(=O)(=O)Nc1ccccc1,0,0.22450827,12558 -34384,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.35301846,6827 -34387,COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6176393,1864 -34388,CCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1,0,0.22157823,12730 -34390,CCN(CC)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.13023207,19017 -34394,O/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1,0,0.56742185,2484 -34403,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.3879085,5898 -34408,Cc1cccc(CSCCNC(=O)CCSc2ccccc2)c1,0,0.19001165,14772 -34428,CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1,0,0.21372707,13217 -34429,O=C(CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1,0,0.31682363,8093 -34430,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.21685636,13027 -34443,COc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.2817158,9570 -34447,Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl,0,0.5917016,2184 -34451,O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccn1,0,0.6237841,1786 -34501,Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1,0,0.1972669,14248 -34503,Cc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.46531937,4173 -34508,COc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1,0,0.18403278,15225 -34512,Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1,1,0.5188434,3185 -34519,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1,0,0.2726083,9981 -34578,COc1ccc(/C=N/N=C/c2ccc(OC)c(OC)c2)cc1OC,0,0.73152643,835 -34579,COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O,0,0.80910283,342 -34585,CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1,0,0.450147,4470 -34587,O=c1cc(O)nc(SCc2ccccc2)n1-c1ccccc1,0,0.56711817,2488 -34593,CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)c1,0,0.3983001,5672 -34602,C=CCn1ncc(OC)c(Cl)c1=O,0,0.2896753,9207 -34604,O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1c(F)cccc1Cl,0,0.12125832,19650 -34609,Cc1cc(Br)ccc1NCc1ccccn1,1,0.2803652,9640 -34614,Cc1cc(Nc2ccccc2)nc(N)n1,0,0.29201385,9114 -34627,CON1C(=O)C(=O)N(OC)C2CCCCC21,0,0.21383429,13209 -34630,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(C)cc1,0,0.4507675,4458 -34639,O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1ccco1,0,0.6016508,2050 -34642,Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.48873112,3699 -34651,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1,0,0.42478755,5035 -34661,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.7717679,555 -34666,C=CCNC(=S)Nc1cccc2ccccc12,0,0.23445608,11955 -34667,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,0,0.20506378,13761 -34672,COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1,0,0.6080665,1980 -34679,O=C(NNC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1,0,0.24222608,11499 -34722,CCOC(=O)c1ccc(NC(=S)NNC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.37337303,6243 -34723,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1OC,0,0.3111125,8323 -34724,COC(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.29963344,8799 -34734,CC(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.14049503,18294 -34738,O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.17114933,16148 -34748,Cc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1,0,0.18634835,15033 -34762,COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC)c(OC)c2)ccc1O,0,0.845024,186 -34789,CNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.21323916,13254 -34805,C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1,1,0.5104809,3330 -34813,CCCC(=O)Nc1ccc(C(=O)NCc2ccccc2Cl)cc1,0,0.19438532,14465 -34818,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.2312297,12155 -34819,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.16879979,16329 -34832,C=CCc1cc(Cl)ccc1OCCN(C)C,0,0.17682824,15741 -34850,C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,1,0.63548297,1649 -34860,O=C(N/N=C/c1ccco1)c1ccncc1,0,0.10197643,20900 -34872,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.45983928,4278 -34875,CC(/C=N\N1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1,0,0.66783875,1319 -34884,Fc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.19037801,14739 -34906,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1,0,0.27682272,9784 -34974,CC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.13552245,18643 -34980,O=C(CSc1nc(-c2ccccc2)cs1)N1CCc2ccccc21,0,0.4063129,5429 -34998,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC,0,0.14885055,17722 -35001,COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O,0,0.5054642,3420 -35006,CCOc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.68200046,1198 -35010,O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.37001628,6321 -35011,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1cccs1,0,0.346699,7040 -35020,COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,0,0.4327659,4864 -35028,O=C(Nc1c2ccccc2nc2ccccc12)C(Cl)(Cl)Cl,1,0.63524103,1654 -35055,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Br)s1,0,0.5069189,3394 -35080,CCNC(=S)NS(=O)(=O)c1ccccc1,0,0.19388491,14502 -35099,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)cc1,0,0.3322387,7523 -35116,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1C,0,0.32606095,7730 -35151,O=C(NC(=S)NCc1ccccc1)c1ccccc1F,0,0.2201233,12822 -35167,O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1,0,0.74866575,732 -35189,O=C(NC(=S)NCCN1CCOCC1)c1cccc(Cl)c1,0,0.16390805,16670 -35197,O=[N+]([O-])c1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.439394,4717 -35202,Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.36457637,6476 -35245,Cc1ccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.8276263,256 -35252,O=[N+]([O-])c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.64573,1548 -35316,COc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1,0,0.5603933,2581 -35323,C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.31056377,8350 -35324,COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1,0,0.29410523,9035 -35334,CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1,0,0.65047455,1489 -35362,Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O,0,0.15913434,17013 -35372,CN(C)CCOCCSc1ccc(Cl)cc1,0,0.36434615,6483 -35382,CCOC(=O)C1=C(C)N(C)C(=O)C1CC(=O)O,0,0.13279523,18848 -35411,COc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccco2)C1,0,0.6183835,1855 -35415,CCCOP(=O)(OCCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1,0,0.55143636,2705 -35420,Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1,0,0.62061626,1817 -35425,COCCCNCCCCOc1c(Cl)cc(C)cc1Br,0,0.5111634,3319 -35432,COc1ccc(CCNC(=O)/C=C/c2ccc(C)cc2)cc1OC,0,0.2231106,12642 -35439,Cc1c(C(=O)NCCSCc2c(Cl)cccc2Cl)cccc1[N+](=O)[O-],0,0.4837245,3803 -35440,COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.41464958,5256 -35448,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O,0,0.58522433,2264 -35511,COc1cc(C(=O)NCCOc2cccc(C)c2)c(Br)c(OC)c1OC,0,0.5507836,2718 -35536,S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.4437491,4617 -35613,Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c2c1,0,0.57004476,2460 -35623,O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1,0,0.13384289,18777 -35644,COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC,0,0.088817954,21650 -35647,O=C(Cc1ccccc1)N/N=C/c1ccc(Cl)cc1Cl,0,0.5323628,2988 -35656,O=C(NNC(=O)c1ccccc1Br)c1cccc(Cl)c1,0,0.20266739,13922 -35663,O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCCC1,0,0.32707793,7695 -35665,CCCCCCCC(=O)N/N=C/c1ccc(Br)cc1,1,0.551933,2697 -35668,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1,0,0.13020603,19019 -35680,CC(C)c1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.26192865,10521 -35693,N/C(=N\OC(=O)c1cccc(F)c1)c1ccccc1,0,0.27505395,9871 -35704,COc1ccc(OC)c(-n2c(-c3cc(-c4ccc(F)cc4)n[nH]3)n[nH]c2=S)c1,0,0.57821244,2347 -35709,CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.15303484,17416 -35714,CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccccc21,0,0.26583454,10317 -35752,Cc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-],0,0.25875345,10678 -35769,CC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.21677822,13030 -35773,O=C(/C=C/c1ccccc1)NNC(=O)c1cccc(Cl)c1,0,0.3313769,7549 -35777,CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2,0,0.7203009,919 -35779,CCCCCCCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.296551,8912 -35788,COc1cc(OC)c(NC(=S)Nc2cccc(C(C)=O)c2)cc1Cl,0,0.4386324,4731 -35792,COc1cc(/C=N\NC(=O)c2ccc(=O)[nH]n2)cc(OC)c1OC,0,0.32217392,7899 -35839,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccccc1,0,0.33912927,7290 -35841,COc1cc(/C=C/C(=O)NCc2cccnc2)cc(OC)c1OC,0,0.12389416,19468 -35842,CC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.35858223,6659 -35858,COc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.3567852,6709 -35869,Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.20393756,13827 -35904,O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccccc12,0,0.5572231,2619 -35928,CCOc1ccc(OCCOCCOc2c(Cl)cccc2Cl)cc1,0,0.6887491,1152 -35939,CCOC(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2F)CC1,0,0.21919467,12882 -35960,CCCCC1(C)OC(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)O1,0,0.6471761,1529 -35969,O=C(O/N=C1/CCSc2ccccc21)c1ccccc1,0,0.39294475,5793 -35993,COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccccc2OC)CC1,0,0.1929993,14554 -35998,O=C(Nc1ccccc1)/C(=C/c1ccccc1)c1ccccc1,0,0.6142492,1902 -36008,Cc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1,0,0.3390074,7299 -36012,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1,0,0.46820167,4112 -36027,COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1O,0,0.6705394,1296 -36042,O=P(COc1ccccc1)(c1ccccc1)c1ccccc1,0,0.38983122,5852 -36049,COc1ccc(NC(=O)CSc2nncn2C)c([N+](=O)[O-])c1,0,0.117701575,19900 -36053,O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.112987235,20206 -36058,COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1,0,0.8109812,330 -36060,Clc1cc(Br)ccc1OCCOCCOc1cccc2cccnc12,0,0.7715667,556 -36061,O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,0,0.27586275,9831 -36063,CCCCNC(=S)Nc1ccccc1F,0,0.22007376,12828 -36080,COc1ccc(N2C(=O)NC(NC(=O)c3ccncc3)(C(F)(F)F)C2=O)cc1,0,0.2303376,12211 -36085,Cc1ccccc1OCC(O)Cn1c2ccccc2c2ccccc21,0,0.77893716,514 -36110,CC(=O)c1cccc(NC(=S)NC(=O)CC(C)(C)C)c1,0,0.1748519,15872 -36124,COC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1,0,0.56197286,2562 -36154,CC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.7050904,1031 -36163,COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3C)nnc2-c2ccncc2)cc1,0,0.13901724,18408 -36185,Fc1ccc(NC(=S)N2CCCc3ccccc32)cc1,0,0.43419924,4826 -36208,CC(C)C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1,0,0.40792948,5390 -36222,C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.5382037,2895 -36230,COc1cc(CNCc2ccccn2)ccc1OCC(N)=O,0,0.15200341,17489 -36232,COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2,0,0.6727386,1277 -36241,Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1,1,0.87454104,113 -36274,CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1,1,0.6087043,1971 -36276,Cc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1[N+](=O)[O-],0,0.09317045,21412 -36281,Cc1ccccc1NC(=S)NC(=O)CCc1ccccc1,0,0.43025714,4914 -36283,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1,0,0.48287073,3817 -36287,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.33274424,7503 -36316,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2,0,0.694727,1108 -36331,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c1,0,0.8476996,178 -36336,CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,1,0.65508556,1453 -36337,Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3,0,0.8320559,240 -36340,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.61351436,1909 -36344,CC(C)=CCCC1=CCC(/C(C)=N/NC(N)=O)CC1,0,0.29832977,8858 -36348,CCOc1ccc2nc(SCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)[nH]c2c1,0,0.5841761,2277 -36355,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1,0,0.33930692,7281 -36360,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1,0,0.37873483,6120 -36369,CC1CCN(CCCCOc2ccc([N+](=O)[O-])cc2)CC1,0,0.47878954,3896 -36388,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2,0,0.58938265,2218 -36400,CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(F)cc1,0,0.3772194,6159 -36414,COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1,1,0.61258674,1924 -36422,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1cnccn1,0,0.18532081,15118 -36428,CCOc1ccccc1NC(=S)N1CCC(c2nc3ccccc3o2)CC1,0,0.47383937,3991 -36481,Cc1c(NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.25228524,10962 -36538,CCNC(=S)NCc1ccc2c(c1)OCO2,0,0.16924632,16294 -36579,COc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.442771,4649 -36594,CC(C)Oc1ccc(CC2CCC(=O)N(C)C2=O)cc1,0,0.25050133,11054 -36630,COc1ccc(OC)c(/C=N/NC(=O)c2cc[n+](Cc3ccccc3)cc2)c1,0,0.4610839,4254 -36667,CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C)cc1,0,0.1835858,15259 -36690,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.8053862,352 -36695,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(C)=O)c2)cc(C(=O)OC)c1,0,0.20090172,14031 -36705,CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.8438153,193 -36725,c1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.43664467,4777 -36749,O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1,0,0.31370696,8223 -36771,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cncc(Br)c3)cc2)n1,0,0.3668814,6422 -36803,COC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.33718112,7351 -36833,S=C(NCCc1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.45862255,4307 -36845,COc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC,0,0.45796865,4324 -36891,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Cl)cc2)CCCC1,0,0.84316677,199 -36907,CNc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1NC,0,0.57240367,2426 -36920,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCCC2)cc1,0,0.25443482,10863 -36932,CCN1CCN(CC2CC3C=CC2C3)CC1,0,0.40554792,5453 -36937,CN(/N=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.4637045,4211 -36938,CCCCCCN1CC(C(=O)OCC)C(=O)C1=O,0,0.13157412,18926 -36953,Cc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.6315334,1702 -36971,CCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.1405636,18288 -36978,CCCN1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.20928785,13478 -36988,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1,0,0.14955197,17672 -36989,CCCCP(=O)(CCCC)CCP(=O)(c1ccccc1)c1ccccc1,0,0.3469935,7031 -37030,CN(NC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1,0,0.3821212,6042 -37031,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.12554845,19360 -37038,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.12027726,19717 -37040,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.21228251,13302 -37065,COc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1,0,0.22515237,12522 -37066,N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl,0,0.8490152,170 -37072,CC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.09462052,21335 -37086,O=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1,0,0.22972347,12245 -37092,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.29956982,8805 -37139,COc1ccc(OP(C)(=O)Nc2ccccc2Br)cc1,0,0.44802544,4523 -37143,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O,0,0.20060793,14038 -37154,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1Cl,0,0.2931254,9076 -37161,C=CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.10527342,20724 -37162,Cc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.34509438,7097 -37163,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2C)CC1,0,0.1711158,16152 -37165,CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C,0,0.4675402,4129 -37167,C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccco1,0,0.5374328,2906 -37173,Cc1ccc(Nc2nnc(-c3ccncc3)s2)c(Br)c1,0,0.45186597,4441 -37182,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)n1,0,0.40097883,5591 -37187,Cc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1,0,0.32070002,7947 -37191,COC(=O)c1ccc(NN=Nc2ccc(C)cc2)cc1,0,0.42442262,5043 -37198,COc1cc([N+](=O)[O-])ccc1N,0,0.26524368,10352 -37199,Cc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1,0,0.35321388,6822 -37223,C/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.35771662,6679 -37224,CC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.3926529,5804 -37236,CCOc1ccc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc1,0,0.64908195,1503 -37245,O=C(N/N=C1\CCc2ccccc21)c1ccccc1O,0,0.36770406,6396 -37249,C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.18081512,15464 -37252,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,1,0.86818993,124 -37259,CC(=O)N1C(=O)CC(C)N(C(C)=O)c2ccc([N+](=O)[O-])cc21,0,0.19034821,14741 -37265,Cc1nnc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)s1,0,0.40827715,5384 -37267,COc1ccc(CCNC(=O)/C=C\c2ccccc2)cc1OC,0,0.17291814,15998 -37294,CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.19617523,14326 -37317,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.5796168,2335 -37318,COc1ccc(C)cc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.2673655,10245 -37330,OC(COCc1ccccc1)CN1CCc2ccccc2C1,0,0.3123548,8263 -37346,COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.55882347,2602 -37350,CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1,0,0.4959084,3584 -37364,CCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.4355995,4803 -37367,COc1ccccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.34558532,7073 -37375,O=S(=O)(NCCCc1ccccc1)c1ccc(Cl)cc1,0,0.33397436,7457 -37384,Cc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br,0,0.44731867,4539 -37393,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccccc1Cl,0,0.27243224,9996 -37396,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.19234559,14596 -37413,COc1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.7256901,876 -37422,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.09084147,21538 -37424,COc1cc2c(cc1OC)C(c1ccccc1)=NCC2,0,0.5810392,2315 -37428,Cc1nc(N2CCOCC2)nc(OC(C)C)c1[N+](=O)[O-],0,0.3727731,6260 -37446,CCCc1cc(=O)oc2cc(OCc3cccc(OC)c3)c(Cl)cc12,0,0.736255,811 -37452,COc1ccc(-n2cccc2C=O)cc1,0,0.35034737,6902 -37480,Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1,1,0.7416005,775 -37489,CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2C)cc1[N+](=O)[O-],0,0.78316075,487 -37492,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.20964189,13455 -37494,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ncccn1,0,0.6375439,1626 -37501,Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-],0,0.62206846,1804 -37528,CCOC(=O)c1ccccc1NC(=O)C=C(C)C,0,0.33755052,7340 -37530,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)NC12CC3CC(CC(C3)C1)C2,1,0.67111754,1291 -37533,COc1ccccc1OCCNC(=O)c1cc(SC)ccc1Cl,0,0.22813068,12347 -37535,O=C(CSCc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.29449388,9017 -37554,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.21547356,13111 -37565,O=C(Nc1ccccc1)Nc1ccc(Br)cc1F,0,0.28490672,9414 -37567,OC(c1ccncc1)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.5667458,2490 -37599,CCNC(=S)N1CCN(c2ccccn2)CC1,0,0.215279,13121 -37605,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1,0,0.3441028,7129 -37608,O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(F)cc1,0,0.13515225,18659 -37615,Cc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.46964163,4077 -37639,COCCCN(CCCN)Cc1ccco1,0,0.19001442,14771 -37657,CCCNC(=S)Nc1ccc(CC(=O)OC)cc1,0,0.23746571,11788 -37661,O=C(Nc1cccc(Cl)c1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.2882193,9281 -37663,COc1ccccc1OCCOCCOc1ccccc1Cl,0,0.35165104,6860 -37667,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.23270832,12066 -37696,CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.1597913,16960 -37699,CSc1ccccc1NC(=O)COc1ccc(Cl)cc1,0,0.28232765,9531 -37724,Cc1ccc(C)c(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)c1,0,0.726972,864 -37741,COc1cccc(CNC(=S)NC2CCCC2)c1,0,0.21156271,13342 -37763,CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.47838148,3906 -37767,COc1ccccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.5509641,2714 -37769,CCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.20193474,13967 -37772,CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)SC1=Nc1ccc(OC)cc1,1,0.90489185,64 -37785,COc1cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1Cl,0,0.23375751,11999 -37809,O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1nc2ccccc2[nH]1,0,0.66414833,1353 -37817,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cc(C)ccc1C,0,0.29507625,8987 -37834,O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1,0,0.6370587,1635 -37842,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1C,0,0.8023171,374 -37871,CNc1ccc(NC(C)=O)cc1[N+](=O)[O-],0,0.13944289,18373 -37881,Cc1ccccc1CNC(=O)Cc1ccccc1[N+](=O)[O-],0,0.1609916,16874 -37888,CC(C)CC(=O)NC(=S)Nc1nc(-c2ccccc2)cs1,0,0.33094826,7565 -37898,Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1,0,0.6864892,1165 -37907,COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.62171733,1808 -37916,COCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C,0,0.11622316,20012 -37917,CCN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.23688121,11814 -37945,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.3380069,7330 -37957,C/C(=N/OCO/N=C(\C)c1ccc(F)cc1F)c1ccc(F)cc1F,0,0.37546068,6197 -37961,C/C(=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.1747084,15881 -37972,O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1,1,0.78652954,464 -37999,O=C(c1cnccn1)N1CCN(c2ccccc2F)CC1,0,0.13565724,18630 -38001,CN(C)c1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)cc1,1,0.7642932,625 -38004,COc1ccc(C(C)NC(=S)NC2CCCC2)cc1OC,0,0.19030754,14745 -38013,CCOc1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.5645238,2519 -38017,COc1ccc(-c2cccc(C(=O)Nc3ccccc3C)c2)cc1,0,0.6057581,2010 -38024,Cc1c(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cccc1[N+](=O)[O-],0,0.14177044,18208 -38033,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.29473034,9005 -38034,O=C(Nc1cccc(F)c1)c1ccccc1-c1ccccc1,0,0.5645407,2518 -38049,CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.3844077,5984 -38065,O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1,0,0.4788336,3893 -38066,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1,0,0.43919083,4723 -38095,CCCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.6373288,1632 -38101,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccnc1,0,0.4945214,3601 -38109,Cc1ccc(OCCCCNC(C)(C)C)c([N+](=O)[O-])c1,0,0.27793533,9734 -38117,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccncc1,0,0.20517316,13753 -38125,COc1ccc(N(C)C(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.6732509,1271 -38163,COc1ccc(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.21965227,12846 -38168,Cc1cccc(C(=O)NCCN2CCOCC2)c1[N+](=O)[O-],0,0.1325384,18862 -38177,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1,0,0.30870846,8435 -38199,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccncc1,0,0.7060267,1021 -38202,O=C(COc1ccc(F)cc1)N(c1ccccn1)C1CCCCC1,0,0.20707683,13608 -38232,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.0540967,22855 -38235,CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.23344521,12022 -38239,Cc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)o1,0,0.73257774,824 -38256,Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c(C)c1,0,0.14966328,17661 -38261,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccco1,0,0.61131996,1935 -38265,Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)c1,0,0.661691,1389 -38281,CN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1,0,0.45509994,4386 -38323,FC(F)Oc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl,0,0.55333036,2674 -38337,CCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.19357182,14517 -38344,COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,0,0.66952133,1305 -38350,Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccccc2)cc1,0,0.5408255,2866 -38361,CCN(CC)C(=S)NC(=O)c1ccc(OC)c(Br)c1,0,0.13956685,18361 -38365,O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1,0,0.38009483,6092 -38381,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.50892043,3357 -38391,CC(C)CCNC(=S)Nc1ccccc1F,0,0.22898477,12296 -38414,CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccccc1O,0,0.27003106,10130 -38447,O=[N+]([O-])c1ccc2nc(NCCCO)nc(-c3ccccc3)c2c1,1,0.73199457,830 -38478,CNCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.2613679,10551 -38489,COc1ccc(NC(=O)C(NC(=O)CC2NC(=O)NC2=O)c2ccccc2)cc1,0,0.12543498,19368 -38507,CCNc1nc(NC(C)C)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1,0,0.28528035,9398 -38510,CCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1,0,0.34108117,7218 -38544,CCCCC(O)(CCCC)C(=O)NN(C(=O)OC)c1ccccc1,0,0.21213378,13311 -38549,CC(C)CCOP(=O)(c1ccccc1)c1ccccc1,0,0.3837843,6001 -38580,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.5005908,3504 -38594,COc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.40449998,5483 -38595,CCc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1,0,0.80171263,379 -38628,NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1,0,0.6176316,1865 -38652,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)CC1,0,0.5458092,2795 -38664,CCN(CC)c1ccc(C(=O)O)cc1,0,0.19278976,14570 -38665,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.089432076,21616 -38681,COc1ccccc1C1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1,0,0.68479544,1177 -38687,O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1(c1ccccc1)c1ccccc1,0,0.38287997,6023 -38706,Cc1nnc(SCC(=O)NNC(=O)CC#N)[nH]c1=O,0,0.08198533,21982 -38714,CCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.55267894,2682 -38716,COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC,0,0.4527063,4424 -38717,CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.28515673,9405 -38722,COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c2ccccc2)cc1,0,0.24734095,11211 -38737,C=CCN1CN(Cc2ccco2)CNC1=S,0,0.13499643,18671 -38757,Nn1cnc2c([nH]c3ccccc32)c1=O,0,0.27196148,10028 -38780,Cc1ccc2c(C)nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc2c1,0,0.7884875,457 -38782,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)cc1,0,0.62847,1737 -38791,COc1cc(/C=N/NC(=O)C[n+]2ccccc2)cc(OC)c1OC,0,0.36751238,6402 -38794,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1,1,0.6797163,1216 -38797,CC(C)CNS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1,0,0.22503713,12528 -38824,N#CC(C#N)=Cc1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1,0,0.69892955,1079 -38849,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Br,0,0.71662676,933 -38856,CCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F,0,0.18377805,15246 -38861,CCOC(=O)C(NC(=O)NCc1ccccc1OC)(OCC)C(F)(F)F,0,0.12049736,19695 -38888,COC(C#CCCN(C)C)(c1ccccc1)c1ccccc1,0,0.3088047,8432 -38904,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccs1,0,0.2660035,10308 -38917,Cc1ccc(NC(=O)NNC(=O)c2cccs2)cc1,0,0.23615499,11852 -38932,COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1,0,0.4103521,5345 -38938,O=C(Cc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O,0,0.10867702,20486 -38946,Cc1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.34946096,6931 -38947,COc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)ccc1O,0,0.43538085,4809 -38971,CCOCCCNCc1ccc(Cl)cc1,0,0.30745146,8490 -38973,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(C)cc3)CCCC2=O)cc1,0,0.67740035,1241 -38974,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccco1,0,0.39708108,5703 -38975,N=C1S/C(=C\c2ccccc2F)C(=O)N1c1ccc(F)cc1,0,0.7915586,442 -38985,N#Cc1c(-c2cccc(Br)c2)cc(-c2cccnc2)nc1N,0,0.83464515,230 -39004,O=c1cc[nH]c2ccc([N+](=O)[O-])cc12,0,0.34624946,7057 -39035,N#C/C(=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1)C(=O)NCc1cccnc1,0,0.6540517,1460 -39051,Cc1ccc(NCC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.40511197,5462 -39058,O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1,1,0.39133483,5824 -39087,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(F)cc1,0,0.3407404,7231 -39098,O=C(N/N=C/c1cccs1)c1c[nH]c2ccccc12,0,0.50568175,3417 -39102,COc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1,1,0.3474797,7013 -39105,CC(C)NCc1cccc([N+](=O)[O-])c1,0,0.29384103,9048 -39114,COc1ccc(/C=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC,0,0.71517366,950 -39134,CNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.43943048,4716 -39176,CC(NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1,0,0.15365542,17389 -39178,Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,0,0.31844136,8029 -39198,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl,0,0.4495756,4484 -39226,O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12,1,0.72749794,857 -39236,O=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3ccccc3c2N1,0,0.56264776,2553 -39239,COc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C,0,0.21851046,12921 -39242,O=C(O)CCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.09050732,21561 -39246,Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)O,0,0.11979792,19748 -39256,COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1,0,0.57933915,2339 -39271,CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O,0,0.44177976,4663 -39278,COc1ccccc1C(=O)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.23578808,11881 -39287,COc1ccc2cnnc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2c1OC,0,0.3735094,6239 -39289,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1,0,0.24104165,11570 -39295,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1OC,0,0.3132565,8237 -39315,Cc1[nH][nH]c(=O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(C)[nH][nH]c1=O,0,0.5587007,2606 -39324,Cc1nnc(SCC(=O)Nc2ccc(Cl)cn2)s1,0,0.12864186,19151 -39334,COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1,0,0.6793908,1221 -39368,CCCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.11088584,20341 -39379,Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1,0,0.1571152,17158 -39403,CCc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.53236353,2987 -39420,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccc(Cl)cc12,0,0.40771013,5399 -39438,CCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.070395164,22447 -39442,O=C(NNS(=O)(=O)c1ccc(CCCl)cc1)C(O)(c1ccccc1)c1ccccc1,0,0.5405937,2868 -39461,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(F)c1,0,0.17384115,15939 -39467,COc1ccc(/C=N/NC(=O)c2cnccn2)cc1O,0,0.42315754,5071 -39469,CC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)N1,0,0.18758835,14953 -39475,O=C(O)CCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.068115994,22519 -39486,CC(=O)N1N=C(C)CC1c1ccc(O)cc1,0,0.2414397,11547 -39487,Cc1ccc(C(=O)NC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1,0,0.57587314,2385 -39509,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccs1,0,0.34794608,6994 -39519,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccc(F)cc1,0,0.62969434,1720 -39521,CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.43419173,4828 -39534,COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.17829843,15655 -39539,C/C(=N\NC(=O)CC#N)c1cc2ccccc2oc1=O,0,0.2712808,10059 -39565,CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.3046598,8605 -39585,O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NNC(=O)c1ccccc1O,0,0.5173025,3211 -39595,CCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.09727576,21167 -39614,O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.31656253,8108 -39623,COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1,0,0.86175275,140 -39641,O=c1[nH]c2nc(SCc3ccc(Cl)cc3)ncc2c(=O)n1-c1ccccc1,0,0.38662925,5928 -39668,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1c(C)[nH]c2ccccc12,0,0.3629394,6521 -39681,Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1,0,0.5595534,2593 -39711,N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,0,0.6390873,1612 -39718,COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)cc1,0,0.72659326,867 -39739,CCOC(=O)NC(NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl,0,0.51655465,3236 -39746,O=[N+]([O-])c1ncn(Cc2c(Cl)cccc2Cl)n1,0,0.43658528,4779 -39749,C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1,0,0.27338827,9948 -39767,Cc1nn2c(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nnc2c2ccccc12,1,0.44465092,4594 -39776,Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2)n[nH]1,0,0.5414207,2853 -39780,COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1,0,0.26867405,10186 -39785,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.33400166,7454 -39790,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccccc1,0,0.7506725,715 -39805,Cc1cc(-c2n[nH]c(=S)n2/N=C/C(Cl)=C/c2ccccc2)n[nH]1,1,0.7067423,1016 -39813,C/C(=N\Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3400465,7259 -39829,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CCCCC2,0,0.6506777,1483 -39850,CC(C)C(=O)NC(=S)Nc1nnn(C)n1,0,0.139658,18353 -39854,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OCC)cc3)nnn2-c2nonc2N)cc1,0,0.5666893,2492 -39866,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.30447787,8612 -39870,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21,0,0.74452996,755 -39886,Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,1,0.42530382,5026 -39890,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCC(C)CC3)n2)cc1,0,0.3218966,7912 -39894,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC)sc2c1CCCCC2,0,0.65634286,1439 -39901,c1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1,0,0.8567125,148 -39908,COCCNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3,1,0.68532884,1173 -39927,O=c1c2ccccc2c(C=NCc2ccccn2)c(O)n1-c1ccccc1,0,0.3482834,6979 -39935,COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CSc1ccccn1,1,0.74771535,737 -39943,COc1ccc(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.54454154,2810 -39976,Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1,0,0.6604221,1402 -39978,CCCCN1CNC(=S)N(CCc2ccccc2)C1,0,0.20460619,13789 -39984,COCCCN1CN(Cc2ccccc2)CNC1=S,0,0.1798519,15535 -40020,CCCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1,0,0.44955018,4485 -40029,O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.53365296,2965 -40040,COc1cccc(CCNCc2ccc(SC)cc2)c1,0,0.48200375,3835 -40059,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.5441962,2817 -40063,COc1ccc(OC2OC3COC(c4ccco4)OC3C(O)C2NC(C)=O)cc1,0,0.33565024,7400 -40094,COc1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1,0,0.77842677,515 -40107,Cc1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1,0,0.33391318,7463 -40127,CC1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.55403864,2663 -40131,COc1cccc(NCc2ccc([N+](=O)[O-])s2)c1,0,0.4174914,5201 -40132,Cc1cc(C(=O)Nc2ncn[nH]2)ccc1[N+](=O)[O-],0,0.16935289,16288 -40143,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCCC3)nc12,0,0.65990704,1404 -40158,O=C(CSCc1ccccc1Cl)Nc1c[nH]c(=O)[nH]c1=O,0,0.13499114,18674 -40162,Cc1ccc(OCCN2CCNCC2)c([N+](=O)[O-])c1,0,0.24560842,11309 -40188,Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O,0,0.5397942,2875 -40208,COc1ccc(C(=O)c2ccc(OC)c(Br)c2)cc1Br,0,0.6061382,2006 -40209,CCCCc1ccc(N=N/C(C(=O)Nc2ccccc2OC)=C(/C)O)cc1,0,0.38146612,6058 -40210,COc1cccc(C(=O)COc2ccccc2-c2ccccc2)c1,0,0.64540714,1552 -40213,CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.6415149,1595 -40225,COc1ccc(C(=O)NNC2=NC(C)(C)Cc3ccccc32)cc1,0,0.31305066,8245 -40243,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccn1,0,0.45894682,4295 -40250,N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,0,0.5036853,3447 -40257,CCCn1nnnc1NC(=O)COc1ccc(Cl)c(C)c1,0,0.14799899,17778 -40282,O=C(/C=C/c1cccc(Cl)c1)NCc1ccncc1,0,0.092577845,21439 -40287,COC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.202677,13920 -40298,O=S(=O)(Nc1cccc2c1CCCC2)c1cccc(C(F)(F)F)c1,0,0.5177727,3197 -40308,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1cccc(Cl)c1,0,0.20263812,13925 -40313,Cc1csc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1,1,0.76570994,606 -40330,O=C(/C=C/c1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.56318355,2543 -40338,COC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccco1,0,0.14303353,18128 -40347,S=C(Nc1ccccc1Cl)N1CCOCC1,0,0.12210666,19596 -40364,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cccc(Cl)c2)cc1,0,0.15457919,17324 -40379,COc1cc(OC)c(C(=O)NNC(=S)NC2CCCCC2)cc1OC,0,0.2310325,12165 -40385,Cc1ccc(Cl)cc1-c1ccc(C=Nc2ccc(N3CCOCC3)cc2)o1,0,0.8307912,243 -40394,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1C,0,0.26200813,10517 -40400,CC(C)OCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.20856811,13520 -40430,COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1OC,0,0.28422415,9439 -40432,CCOC(=O)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.18526345,15124 -40439,CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1,0,0.4528414,4423 -40442,Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1C,0,0.7152309,949 -40444,CCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,0,0.17220935,16062 -40448,COC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12,0,0.9097768,57 -40481,Cc1sc(NC(=O)/C=C/C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1,1,0.84846395,173 -40496,CCCOc1ccc(C(=O)O/N=C(\CC)c2ccc(C)cc2)cc1,0,0.398342,5669 -40513,COc1cc(C=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.50124055,3491 -40531,N/C(=N\OC(=O)CC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.14071354,18273 -40543,O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1,0,0.25704998,10748 -40544,COc1ccc2nc(SCc3ccccc3C)nc(C)c2c1,0,0.6816724,1200 -40557,CC(C)c1ccccc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.1835583,15263 -40561,COc1cc(C2NC(=S)NC3=C2CCc2ccccc23)cc(OC)c1OC,0,0.6716566,1286 -40566,COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.258822,10675 -40583,Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1,0,0.72368395,893 -40588,CCc1cccc(C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.16704401,16440 -40614,Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12,0,0.61056054,1949 -40652,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1C,0,0.21832223,12935 -40705,Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C,0,0.33739936,7347 -40707,N/C(=N\OC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.23346275,12019 -40715,Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1,0,0.28060937,9631 -40740,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=Nc1ccccc1,0,0.6366881,1637 -40742,CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.21966815,12845 -40776,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1,1,0.28952223,9226 -40791,Cc1cc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2cc1C,0,0.46605375,4153 -40794,COc1ccc2c(c1)-c1nc(/N=C/c3cccc(OC)c3O)sc1CC2,0,0.8583292,144 -40798,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,1,0.73168707,833 -40835,CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.127731,19220 -40861,COc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1,0,0.4356051,4802 -40864,CC(OC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)C(=O)c1ccccc1,0,0.19502664,14410 -40874,Cc1ccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1,0,0.82241577,283 -40895,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.13533369,18653 -40959,CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.33413336,7451 -40965,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1,0,0.5468455,2776 -40978,CN(C)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1,0,0.1334202,18802 -40980,CCC(C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.31027898,8369 -40982,COCCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.33495286,7428 -40986,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.5772487,2362 -41002,COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1[N+](=O)[O-],0,0.19399002,14493 -41058,O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1,0,0.2705287,10102 -41060,Cc1ccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)cc1,0,0.472316,4021 -41100,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccco1,0,0.23236106,12088 -41102,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C(C)C,0,0.1945524,14444 -41115,COc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc1,0,0.79057866,447 -41124,COc1ccc(N(C(=O)CSc2nnc(-c3ccccc3)n2C)C(C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1,0,0.20390767,13833 -41129,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.1735461,15961 -41131,CC(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3333461,7482 -41146,CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1,0,0.73630273,810 -41158,CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.29388976,9044 -41177,Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C,0,0.7280831,854 -41191,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0,0.31350517,8231 -41209,Cn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21,0,0.35804984,6673 -41223,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.72665584,866 -41228,Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nnc12,0,0.44501168,4585 -41249,CCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.5643046,2525 -41256,Cc1c(C(=O)O)cccc1-c1ccc(C=O)o1,0,0.45268208,4425 -41290,CCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O,0,0.48816568,3711 -41298,O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1,0,0.30842248,8451 -41299,O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NNC(=O)c1ccccc1O,0,0.31139597,8313 -41306,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.22462818,12550 -41348,Cc1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc1,0,0.17046796,16207 -41378,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.41816366,5184 -41392,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.11101636,20335 -41398,COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)N=C1C,0,0.5153984,3255 -41404,CC1=CC(c2ccccc2)NC(=S)N1,0,0.19834808,14177 -41448,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.6051029,2014 -41455,CCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1)C(=O)CC(C)(C)C2,0,0.6032637,2032 -41461,CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1,0,0.23671578,11821 -41470,Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1,0,0.77226675,552 -41505,CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1,0,0.45819327,4317 -41514,Clc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1,0,0.76220673,643 -41518,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2cccnc12,0,0.6435405,1571 -41541,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.15398599,17367 -41544,COc1ccc(OC)c(/C=N\NC(=O)c2ccc(=O)n(C)c2)c1,0,0.40498194,5467 -41598,COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)sc2c1,0,0.63424194,1671 -41606,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.23124509,12153 -41612,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1,0,0.36942515,6343 -41622,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.16516292,16579 -41626,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccccn1,0,0.21393837,13204 -41657,Cc1ccccc1/C(N)=N/OC(=O)c1cccs1,0,0.2897366,9198 -41716,O=[N+]([O-])c1ccc(CN2CCOCCOCCOCC2)cc1,0,0.25149795,11005 -41719,N#C/C(=C\c1ccco1)C(=O)NCC1CCCO1,0,0.17625177,15784 -41731,CC(C)P(=O)(c1cccc(C(=O)O)c1)C(C)C,0,0.13301888,18825 -41744,CCn1c(SCC(=O)c2ccc(NC(C)=O)c(OC)c2)nnc1-c1ccc(NS(C)(=O)=O)cc1,0,0.23444743,11956 -41751,CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21,1,0.5957178,2138 -41755,COC(=O)c1ccc(S(N)(=O)=O)o1,0,0.15970983,16969 -41770,Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccn1)c1ccccc1[N+](=O)[O-],0,0.28212616,9547 -41789,Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.29286557,9087 -41804,O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)O,0,0.5149943,3261 -41806,Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.34418473,7126 -41811,O=C(O)c1cccc(N=NN2CCCCCC2)c1,0,0.106373705,20656 -41819,CCC1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Br)cc2)C1,0,0.51683724,3226 -41846,COc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1,0,0.21097367,13373 -41847,Nc1cccc(-n2nnnc2CN2CCOCC2)c1,0,0.17317016,15980 -41856,COc1cccc(CC(=S)N2CCOCC2)c1,0,0.11005514,20407 -41891,COc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.16241768,16778 -41908,COc1ccc2c(C=O)c[nH]c2c1,0,0.4910005,3666 -41926,FC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1,0,0.22573224,12482 -41933,Cc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1,0,0.13445877,18713 -41961,O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1ccccc1,0,0.11941446,19782 -41963,O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21,0,0.13360022,18795 -41966,CC(C)COCC(O)CCC(=O)NNC(=S)Nc1ccccc1,0,0.20545396,13731 -41968,CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.21078773,13388 -41990,O=[N+]([O-])c1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.7014771,1060 -42074,CCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.3144493,8186 -42077,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccccc3)c2c1,0,0.8238239,274 -42081,COc1ccccc1Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.7106635,987 -42091,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1,0,0.18049033,15486 -42188,COc1cccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.30517212,8582 -42213,NC(=O)C1CCCN(C(=S)Nc2ccccc2)C1,0,0.09697207,21191 -42218,COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1,0,0.38684234,5920 -42251,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1OC,0,0.23614325,11853 -42283,C=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C,0,0.5508318,2717 -42288,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2,0,0.3663323,6438 -42298,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1,1,0.52483696,3110 -42301,Cc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-],0,0.3252506,7761 -42322,N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NCc1ccco1,1,0.88092387,98 -42328,CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.7476075,738 -42365,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.43259996,4868 -42394,CCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1,0,0.48081538,3859 -42415,CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1C=O,0,0.46475533,4190 -42417,COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.50534314,3421 -42419,CN(C)c1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.31657383,8106 -42429,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.34248886,7179 -42431,COc1ccccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2,0,0.7162107,938 -42436,CCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.2857721,9380 -42447,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O,0,0.3261387,7725 -42452,O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1,0,0.5096569,3344 -42453,O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.13836011,18455 -42458,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.16910383,16304 -42466,Cc1c(C(c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.497468,3552 -42472,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.46611914,4151 -42475,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1Cl,0,0.30481339,8599 -42490,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1,0,0.5239388,3120 -42555,CCOC(=O)CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1Cl,0,0.19742115,14236 -42562,CCc1ccccc1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.23384686,11991 -42568,Cc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1,0,0.44087082,4684 -42569,Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-],0,0.40667173,5419 -42576,COCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.10851323,20498 -42579,O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1,0,0.28095728,9613 -42587,CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.41613778,5221 -42607,COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.3927753,5798 -42622,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccc(Cl)cc2)c1,0,0.71642894,935 -42674,O=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(F)cc1,1,0.63512224,1657 -42681,O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl,0,0.41783512,5194 -42710,COC(=O)c1ccc(NC(CC(C)C)C(=O)OC)c([N+](=O)[O-])c1,0,0.24448036,11362 -42712,CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1,0,0.2201428,12821 -42715,Cc1ccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1F,1,0.4941249,3611 -42724,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1,0,0.26443902,10404 -42735,Cc1cc(C)cc(N2C(=O)c3nccnc3C2=O)c1,0,0.33116475,7557 -42746,CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.15599266,17234 -42756,COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1,0,0.4417592,4664 -42770,COc1ccccc1C(O)(C(=O)NNc1ccccc1C)c1ccccc1OC,0,0.7408348,781 -42775,CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1,0,0.5502075,2728 -42776,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,0,0.39729413,5698 -42778,O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCCCC1,0,0.41704255,5211 -42783,Cc1ccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.15255661,17451 -42785,CC(C)c1onc(C(=O)NCc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.26371217,10436 -42790,N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.7968837,410 -42791,COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.11468751,20097 -42803,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(F)cc1,1,0.68437225,1183 -42826,COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1,0,0.31728986,8073 -42828,COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1OC,0,0.2800898,9646 -42839,COC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C,0,0.39956787,5629 -42846,CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C,0,0.46574062,4162 -42851,COc1ccc(N2CCN(C(=O)c3cc(N4C(=O)C5C6CCC(C6)C5C4=O)ccc3Cl)CC2)cc1,0,0.15916222,17010 -42854,CC1CC(C)CN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)C1,0,0.249699,11092 -42908,Cc1[nH]nc(SCC(=O)NCc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.26951742,10147 -42917,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.6780474,1231 -42930,C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccco1,0,0.28441384,9428 -42937,CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.22124116,12749 -42948,Cc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.23061815,12189 -42966,Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])ccc(C)c2n1,0,0.7870486,461 -42985,COCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21,0,0.66887176,1311 -42991,O=C1/C(=C/c2ccco2)CCc2ccccc21,0,0.5719983,2435 -42993,CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.45546982,4378 -43002,Cc1cc(C(=O)Oc2cccnc2)ccc1[N+](=O)[O-],0,0.2787784,9693 -43019,COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1,0,0.30884406,8429 -43034,COC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21348909,13238 -43047,O=C(NC(=S)NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.14610448,17909 -43053,Cc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.2380178,11747 -43059,COC(=O)c1cn(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12,0,0.3496123,6923 -43073,C=CCc1cccc2ccc(=O)oc12,0,0.22903079,12290 -43080,COc1cccc(-n2c(CN3CCN(c4cccc(C)c4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.4663536,4145 -43100,O=C1/C(=C/c2ccco2)Cc2ccccc21,0,0.4587933,4300 -43143,CCn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.345226,7091 -43154,COc1cccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c1OC,0,0.8804371,100 -43170,Cc1ccc(C(=O)N/C(=C/C=C\c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.29625282,8925 -43228,Cc1cccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)c1,0,0.83417815,233 -43229,Cc1ccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)cc1,0,0.87940127,101 -43255,COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.68738693,1162 -43258,Cc1cccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)c1,0,0.3919049,5814 -43260,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1,0,0.17080985,16183 -43264,Fc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,0,0.57730967,2359 -43267,O=C(N/N=C\c1ccco1)Nc1cccc(Cl)c1,0,0.21099298,13370 -43300,CC(C)N(C(=O)C[n+]1ccc(/C=N/O)cc1)C(C)C,0,0.23409311,11974 -43302,O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccc(F)cc1,0,0.42880124,4951 -43305,CCCNC(=O)C(=O)N/N=C/c1cccs1,0,0.22687174,12423 -43317,CCC(C)NC(=O)C/C(C)=N/NC(=O)COc1cc(C)c(Br)cc1Br,0,0.10522513,20728 -43374,COc1cc(C(=O)N/N=C(\C)Cc2ccccc2)cc(OC)c1OC,1,0.41432002,5262 -43420,CC(=O)OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-],1,0.663849,1359 -43456,COCCCN(C(=S)Nc1ccc(C)cc1Cl)C(C)c1ccncc1,0,0.20387895,13835 -43481,COCCN(C(=S)Nc1ccccc1OC)C(C)c1cccs1,0,0.14801587,17775 -43526,CCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7644652,619 -43538,CC1(C)COC(c2ccc(F)c([N+](=O)[O-])c2)=N1,1,0.33399144,7455 -43552,COc1ccccc1CNC(=O)CCSCc1cccc(Cl)c1,0,0.22151184,12735 -43573,Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)c(C)c1,0,0.2941946,9033 -43578,C=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O,0,0.40391156,5505 -43607,CCOc1ccccc1CNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.6929289,1126 -43616,CCN(CC)S(=O)(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.32499865,7771 -43643,COc1cccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.12923236,19094 -43700,COc1cccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)c1OC,0,0.61291605,1918 -43738,COC(=O)c1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1,0,0.31007126,8378 -43757,O=C(CO/N=C1\CCCc2nonc21)Nc1ccccc1Cl,0,0.23999985,11639 -43770,COc1ccccc1/C=N/NC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.5196201,3176 -43773,COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.61638993,1877 -43775,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.3953222,5744 -43787,S=C(Nc1ccccc1Cl)N(CCN1CCCCC1)Cc1ccco1,0,0.27591145,9825 -43792,Cc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1,0,0.4433022,4631 -43808,CCN(CC)C(=O)c1c(Cl)nc(C)c([N+](=O)[O-])c1C,0,0.21459483,13163 -43825,CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.4242819,5047 -43837,C=CCNC(=O)c1c(Cl)nc(C)c([N+](=O)[O-])c1C,0,0.2259737,12471 -43840,CCOC(=O)c1ccccc1NC(=S)N1CCCCC1,0,0.18143202,15429 -43850,COc1ccc(C(=O)On2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1,1,0.63384926,1673 -43879,CCOc1ccc2c(c1)c(N=O)c(O)n2C,0,0.44771507,4533 -43892,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC,0,0.4237491,5061 -43953,O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.72696984,865 -43977,CCc1cccc(CC)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.23437323,11961 -43982,COc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1Cl,0,0.17800643,15669 -43984,O=C(CCSCCc1ccccn1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.29080525,9161 -43985,CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.37719288,6161 -44000,COc1ccc(NC(=S)NCC2CCN(c3ccc(OC)cc3)C2)cc1,0,0.4657176,4163 -44001,O=C(O)c1ccc2nc(-c3ccccc3)sc2c1,0,0.4001758,5616 -44002,C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O,0,0.35688108,6706 -44036,CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.41296518,5287 -44049,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1,0,0.34894735,6954 -44085,Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1,1,0.8741274,114 -44128,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.7440005,761 -44135,COC(=O)CCCCCCCCC(O)CN1CCCCC1,0,0.12791203,19204 -44144,COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1,0,0.29108512,9148 -44147,COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1,0,0.73985916,788 -44161,COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1,0,0.7651505,612 -44172,Cc1cc(C)cc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c1,0,0.32321587,7844 -44201,Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1Cl,0,0.75298,699 -44234,CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.3354999,7406 -44236,CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1,0,0.80995435,339 -44242,COC(=O)/C=C1/SC(=NC(=O)c2ccc(Cl)cc2)NC1=O,0,0.6426958,1584 -44297,C=CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,1,0.11413934,20133 -44328,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O,0,0.6157139,1885 -44329,COC(=O)CCCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O,0,0.70037,1069 -44338,Cc1ccc([N+](=O)[O-])cc1N=C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.206107,13677 -44339,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.047442894,22958 -44341,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccccc2C)cc1OC,0,0.33929712,7282 -44352,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1,0,0.3366707,7363 -44378,FC(F)Sc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1,0,0.80097586,384 -44401,O=C(O)CCCNS(=O)(=O)Cc1ccccc1,0,0.10944551,20438 -44412,CCC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1,0,0.5520076,2696 -44422,N#Cc1c(Nc2ccccc2)c(/C=N/N=C/c2ccccc2)c[nH]c1=O,0,0.8432322,198 -44436,CC(C)OP(=O)(OC(C)C)C(O)c1ccc(Br)cc1,0,0.3044541,8613 -44455,COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.27411804,9914 -44460,O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1cccs1,0,0.56090516,2575 -44488,CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.19131029,14666 -44495,CC(NC(=S)Nc1ccccc1)C1COc2ccccc2O1,0,0.2858895,9374 -44496,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.18146302,15428 -44508,Cc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1,0,0.67317516,1272 -44523,CCN(CC)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1,1,0.7849218,475 -44530,CNC(=S)SCCOc1ccc(C)cc1,0,0.22356372,12618 -44547,Cc1ccc(-c2nnc(Oc3cccc(C)c3)c3ccccc23)cc1,0,0.56239706,2558 -44564,CCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.37725773,6158 -44565,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccccc1,0,0.78197145,494 -44578,Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccccc1,1,0.92085207,42 -44584,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1,0,0.5132632,3292 -44646,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2)n1,0,0.32154512,7918 -44653,COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl,0,0.40349057,5518 -44663,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O,0,0.340133,7257 -44680,O=C(CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1,0,0.086150184,21791 -44705,CCCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.20359404,13857 -44721,Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc(Cl)cc2)n1,0,0.75415677,689 -44744,CC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O,0,0.2109045,13381 -44751,CCOc1cc(/C=N/NC(=O)OC)ccc1OCCSc1ccc(Cl)cc1,0,0.66191757,1382 -44757,Cc1c2c(nc3ccccc13)SC(C(Cl)Cl)C2,0,0.73642665,809 -44774,COc1ccc(N(C(=O)CCCl)C(C#N)c2ccccc2)cc1,0,0.68554276,1171 -44775,CC(C)=NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,1,0.40011966,5618 -44798,O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F,0,0.61884385,1848 -44808,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2Cl)ccc1F,0,0.5230524,3133 -44828,CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.41991213,5146 -44831,Cc1ccc(C)c(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.40865678,5378 -44845,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1,0,0.44094738,4683 -44878,C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.33883724,7308 -44881,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1Cl,0,0.3762725,6178 -44921,Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1C,0,0.56025106,2584 -44923,Cc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1,0,0.60679764,1998 -44925,Cc1cccc(C)c1OP(C)(=O)Nc1ccc(SC(F)(F)F)cc1,0,0.5614422,2567 -44940,O=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.57721317,2363 -44957,N#CC(CO)(Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1,0,0.662419,1377 -44969,O=C(O)C12CC3CC(C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2,0,0.15817066,17095 -44999,O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1Cl,0,0.20382467,13839 -45021,COc1ccc(C2SCCN2C(=S)Nc2ccc(F)cc2)cc1,0,0.4920739,3645 -45059,COc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2OC)cc1,1,0.684843,1176 -45070,c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.7864552,466 -45091,CN(C)CCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,0,0.2241079,12578 -45102,CCc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.5635439,2540 -45121,Cc1cc(Cl)ccc1NC(=S)NCCCN1CCCC1=O,0,0.19571927,14365 -45168,COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1,0,0.25359547,10901 -45175,CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.2974039,8889 -45190,Cc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.72562987,877 -45221,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)cc1,0,0.43887857,4729 -45226,Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1,0,0.6486069,1508 -45227,Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1,0,0.6151858,1894 -45272,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1,0,0.3417598,7198 -45284,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c(C)c1,0,0.30355147,8660 -45315,CC(C)CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.27369037,9933 -45317,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1CCc1ccccc1,1,0.87804884,106 -45323,S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1,0,0.42904556,4945 -45334,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)C1,0,0.31683406,8092 -45362,COc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O,0,0.4193062,5165 -45369,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.2875749,9314 -45406,CC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3,1,0.9091084,58 -45426,CCN1CCN(c2nc(Nc3cccc(C)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.5236389,3124 -45427,Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.3483648,6977 -45465,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccnc1,0,0.14424482,18043 -45477,Cc1ccsc1/C=N/n1c(-c2ccccn2)n[nH]c1=S,0,0.40362006,5515 -45487,COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.16652939,16468 -45492,CCn1nc(C)c(/C=N/NC(=O)Cn2nccc2C)c1C,0,0.23501098,11929 -45494,COc1ccccc1N1C(=O)CC1(C#N)c1ccc(OCc2ccccc2)cc1,0,0.5336847,2964 -45504,COc1cccc(/C=N/NC(=O)c2cnccn2)c1,0,0.2635857,10444 -45517,Cc1ccsc1/C=N/NC(=O)Cc1cccn1C,0,0.22979814,12240 -45519,CCNC(=S)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12,0,0.53254324,2982 -45531,Cc1ccc(/C=N/NC(=O)c2cccs2)o1,0,0.258942,10664 -45535,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(N4CCOCC4)cc3)c2c1,0,0.6839818,1186 -45536,CCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.28036952,9639 -45548,Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1,0,0.3616038,6556 -45566,Cc1ccccc1-n1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.32616282,7722 -45567,Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1,1,0.64666194,1538 -45580,Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.75558954,681 -45586,O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.618435,1852 -45604,CCOC(=O)C(O)(c1ccc(N=Cc2ccccc2O)c(C)c1)C(F)(F)F,0,0.5692745,2469 -45605,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1,0,0.5207854,3166 -45616,CC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.56639487,2496 -45624,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1c[nH]c2ccccc12,0,0.47095641,4047 -45643,CCOC(=O)Cc1csc(N/N=C/c2ccccc2)n1,0,0.28525314,9401 -45665,Cc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1,0,0.46716446,4135 -45695,COc1ccccc1NC(=O)CSCC(=O)N1c2ccccc2CCc2ccccc21,0,0.49754077,3551 -45704,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1,1,0.8107043,333 -45709,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.56581265,2502 -45727,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21,1,0.43729568,4760 -45732,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.48960435,3684 -45742,CCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1,0,0.41067573,5338 -45743,N#C/C(=C\c1ccco1)C(=O)Nc1cccc2ncccc12,0,0.5776104,2356 -45751,CC(/C=N/NC(=O)c1cc(C(C)C)[nH]n1)=C\c1ccccc1,0,0.6727151,1278 -45762,Cc1c(C(=O)N/N=C/C(C)C)[nH]c2c([N+](=O)[O-])cccc12,1,0.7103567,989 -45773,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.59214836,2178 -45813,CCOC(=O)c1ccc(N2CN(C3CCCCC3)CNC2=S)cc1,0,0.28320342,9475 -45819,CC1=C(C#N)C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N1,0,0.5209858,3162 -45820,CC1=C(C#N)C(NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N1,0,0.46511286,4180 -45861,S=c1[nH]nc(-c2cccnc2)n1/N=C/C=C/c1ccccc1,0,0.4896266,3683 -45880,COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc(OC)c1OC,0,0.8612698,141 -45888,CCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC,0,0.13145877,18940 -45903,COc1ccc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC,0,0.52302635,3136 -45908,COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)c1,1,0.9130243,51 -45910,CC(C)Oc1ccc(C(CC(=O)N(C)CCC#N)c2ccc(F)cc2)cc1,0,0.33336654,7481 -45943,Clc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1,0,0.63483757,1664 -45948,O=C(O)c1ccc(Cl)nc1,0,0.15268452,17442 -45955,COc1cc2c(cc1OC)C(C1C(=O)CC(C)CC1=O)N(C(=O)CCl)CC2,0,0.32065552,7948 -45957,Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1,0,0.4171545,5207 -45958,COc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)c1OC,0,0.505504,3419 -45977,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.14111574,18249 -45986,CN(C)CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.114523225,20112 -45990,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1,0,0.13784389,18488 -45998,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1,0,0.29896608,8837 -46014,Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,1,0.64177734,1591 -46016,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1,0,0.7758945,531 -46023,O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.12221717,19586 -46058,Nc1nc(SCc2ccc(Cl)cc2)nc2nc3c(cc12)CCCC3,0,0.80364287,366 -46067,Cc1ccc(C2(CC(=O)Nc3nccs3)CCOC(C(C)C)C2)cc1,0,0.20664027,13637 -46143,COCCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.09955742,21034 -46181,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.83004737,246 -46189,Cc1ccc(N=C2NC(=O)c3cccc([N+](=O)[O-])c32)cc1,0,0.6228866,1796 -46201,Cc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1[N+](=O)[O-],0,0.28633654,9357 -46235,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1,0,0.15521647,17287 -46252,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1,0,0.11441879,20124 -46279,O=C(O)CNC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.118580684,19840 -46282,COC(=O)N/N=C/c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12,0,0.79461247,428 -46303,CN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.14454673,18017 -46320,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.12926683,19092 -46321,NC(=O)c1cc2cc(Cl)ccc2oc1=Nc1cccc(C(F)(F)F)c1,0,0.8267027,260 -46341,Cc1ccc(S(=O)(=O)/C(=C/Cl)NC(=O)c2ccccc2)cc1,1,0.36713222,6414 -46348,O=C(c1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.27563375,9843 -46408,CCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.57348245,2412 -46445,CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,0,0.71994793,924 -46447,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCCc2ccccc21,0,0.23636732,11841 -46450,Cc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.31293485,8250 -46454,Cc1ccc(-c2nnc3ccc(SCC(=O)N4CCCc5ccccc54)nn23)cc1,0,0.23761646,11780 -46467,COC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2,0,0.5486925,2747 -46485,Fc1cccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.36916953,6351 -46520,COc1ccc(-c2cnnn2-c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1,0,0.6902969,1142 -46529,Cc1cccc(CC2SC(N3CCN(c4ccccc4)CC3)=NC2=O)c1,0,0.48136416,3849 -46573,Cc1cc(C)c(C#N)c(SCc2cn3c(C)cccc3n2)n1,0,0.56533575,2506 -46584,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)NC(=S)N1,0,0.53536713,2941 -46597,Cc1ccc(NC(=S)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1,0,0.86500365,132 -46604,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1,0,0.7120597,977 -46634,Cc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1,1,0.89319617,77 -46639,CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.6517665,1475 -46655,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,0,0.19583882,14353 -46673,Cc1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.21916324,12884 -46676,Cn1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21,0,0.46586978,4158 -46677,Cc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1,0,0.4427732,4648 -46682,Cc1cccc(C(=O)Nc2nnc(-c3ccco3)o2)c1,0,0.19873145,14158 -46687,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.18302988,15302 -46689,COC(=O)c1cc(C)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1,0,0.18721797,14981 -46690,O=C(CN1C(=O)CSCC1=O)Nc1ccc2c(c1)OCO2,0,0.09775042,21141 -46695,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.14465278,18005 -46698,CC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.110937074,20339 -46699,Cc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1C,0,0.22772516,12376 -46711,Cc1ccc(C)c(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,0,0.40694642,5416 -46712,Cc1cccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.33390558,7464 -46719,CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc2cc1O,1,0.87838006,105 -46723,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSCC2=O)cc1,0,0.16702244,16442 -46751,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.3600391,6608 -46762,CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2c(F)cccc2s1,0,0.40066862,5599 -46770,Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.10922702,20452 -46785,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1,0,0.08828236,21683 -46793,Cc1ccc(/C=N/NC(=O)CNC(=O)Cc2ccccc2)o1,0,0.15992227,16945 -46819,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.19153935,14650 -46829,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C)ccc2C)cc1,0,0.19203275,14618 -46843,O=C(Cn1cc(SCc2ccccc2Cl)c2ccccc21)N1CCOCC1,0,0.27060926,10094 -46844,COc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1,0,0.097033516,21186 -46891,Cc1cccc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1C,0,0.38133997,6064 -46924,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.19728202,14245 -46932,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.1435843,18088 -46953,CCOC(=O)c1ccccc1NC(=S)N1CC(C)CC(C)C1,0,0.16243537,16777 -46969,Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.44131815,4675 -46971,CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2ccc(F)cc2s1,0,0.79506856,424 -46974,Cc1cccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,0,0.38379338,6000 -46976,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccc(F)cc1,0,0.16976665,16258 -47008,CCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2,0,0.37773603,6149 -47024,O=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccccc2)c2cc(F)ccc2N1,0,0.5503056,2727 -47039,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)CC1,0,0.15153602,17529 -47041,COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc1OC,0,0.63382953,1674 -47042,O=C(NCc1nnc(SCc2ccccc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.30825686,8461 -47045,Cc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1,0,0.5442975,2816 -47082,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2cccc(F)c2)c2ccc(F)cc12,0,0.6736807,1269 -47095,Fc1cccc(C2NCCc3[nH]cnc32)c1,0,0.2616938,10537 -47099,O=C(Cc1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.4303887,4912 -47122,Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCOCC2)cc1,0,0.16396533,16667 -47131,CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1,0,0.79686564,411 -47158,CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1,0,0.48877326,3698 -47171,Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12,0,0.1398471,18340 -47176,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCc1ccccc1,0,0.093655765,21383 -47188,Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1,0,0.46576357,4161 -47217,O=[N+]([O-])c1cccc(NC(=S)NCCc2ccccc2)c1,0,0.31020677,8373 -47218,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cc(C)ccc1C,0,0.1630763,16734 -47227,CC(C)CNC(=O)COc1ccccc1[N+](=O)[O-],0,0.18124712,15441 -47228,CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.09522314,21293 -47267,O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.35032418,6903 -47281,Cc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1,0,0.5695718,2466 -47293,O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccs1,0,0.36453584,6478 -47296,COCCn1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.115361065,20052 -47308,O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.3625745,6530 -47311,Cc1nc2ccccc2nc1OCc1cccc(Cl)c1,0,0.71656924,934 -47345,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCCCCC1,0,0.076643534,22206 -47350,CSCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2[nH]1,0,0.3448186,7105 -47357,O=C(CCNC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1,0,0.10261112,20863 -47358,O=C(Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.8149196,311 -47362,COc1cc(OC)c(NC(=S)Nc2cccc(C)c2)cc1Cl,0,0.540408,2870 -47368,CCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl,0,0.63142526,1703 -47382,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1C,0,0.15634471,17217 -47385,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1Cl,1,0.73002476,846 -47400,CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21,0,0.32635966,7718 -47402,Cc1ccc(C)c(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.121295944,19648 -47417,Cc1cccc(NC(=O)NC(C)CCc2ccccc2)c1,0,0.21816953,12949 -47495,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.22511369,12525 -47498,Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1,0,0.72585326,873 -47516,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1cccc2ccccc12,0,0.40102825,5589 -47526,CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1,0,0.27476588,9885 -47540,CC(C)c1ccc(NC(=O)COC(=O)CSc2nnc(N)s2)cc1,0,0.13910188,18398 -47580,COC(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)cc([N+](=O)[O-])c1,0,0.22970873,12246 -47592,COc1cc2c(cc1NC(=O)CSc1ccc(Cl)cc1)oc1ccccc12,0,0.83784807,212 -47599,CC(C)(C)C1CCC(=NNC(=O)c2ccccc2-n2cccc2)CC1,0,0.2943694,9024 -47600,CCc1cccc(CC)c1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.16494952,16592 -47613,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccc(F)cc1,0,0.08990728,21597 -47622,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1,0,0.2254975,12498 -47628,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1,0,0.3169194,8087 -47630,CCN(CC(=O)NC(C)(C)C)C(=O)CCl,0,0.18777494,14938 -47635,O=C(COc1ccccc1)OC(C(=O)c1ccccc1)c1ccccc1,0,0.3641045,6487 -47671,C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1,0,0.46201146,4240 -47679,Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1,0,0.28654292,9346 -47690,O=C(COc1cccc(Cl)c1Cl)Nc1ccc2c(c1)CCC2,0,0.53149134,2997 -47718,CCCOP(=O)(OCCC)C(NC(=O)C(C)(C)C)c1ccccc1,0,0.21206899,13318 -47730,CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccc(Cl)cc1,1,0.95081615,10 -47740,CN(C)CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1,0,0.3563682,6722 -47748,CC[N+](C)(CC)CC(O)COCC1COc2ccccc2O1,0,0.26379547,10430 -47801,COc1ccc(C(=O)COC(=O)C(CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2106021,13401 -47808,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl,0,0.3803128,6087 -47821,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.18251847,15347 -47823,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1,0,0.52203935,3150 -47832,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.1273539,19240 -47836,CC(NCc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1757913,15818 -47841,O=C(NC1CCCc2ccccc21)c1ccc(Br)cc1,0,0.42180237,5096 -47845,O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.13220538,18885 -47847,CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1,0,0.17185691,16088 -47932,CC(NC(=O)COc1ccc(-c2nnco2)cc1)c1ccc(Cl)cc1Cl,0,0.29350424,9059 -47950,COc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.13685213,18554 -47976,CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.14579706,17924 -48004,CC(C)c1ccc(NC(=O)COC(=O)COc2ccccc2)cc1,0,0.15522198,17286 -48053,O=C(CSc1nnc(Nc2ccccc2)s1)NCc1cccs1,0,0.27075619,10085 -48063,CSCCC(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O,0,0.20360066,13855 -48067,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1023051,20881 -48107,CCCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.22449559,12559 -48145,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1,0,0.36062807,6593 -48151,CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC,0,0.8101258,337 -48162,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1OC,0,0.08205674,21979 -48180,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.10818672,20522 -48226,COc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC,0,0.23432264,11965 -48227,O=C1C=C(NCc2ccccc2)CCC1,0,0.21710035,13009 -48230,COc1ccc(C(C)(C)C)cc1NC(=S)NCCN1CCOCC1,0,0.2666345,10275 -48247,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.4753105,3963 -48261,CC(Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.18981881,14790 -48273,O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.22156082,12732 -48280,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cl)c1,0,0.5720605,2434 -48306,COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.07688411,22192 -48313,CCOC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCC2,0,0.63732994,1631 -48324,Cn1c(N)c(C(=O)COC(=O)CSc2ccccc2)c(=O)n(C)c1=O,0,0.116683446,19976 -48337,Cc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1,0,0.8683042,123 -48363,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(F)cc(F)c1,0,0.37494403,6209 -48365,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br,0,0.3342632,7447 -48367,NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.0756773,22242 -48374,O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccccc1,0,0.36622387,6440 -48376,O=C(NCC(c1cccs1)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.081147596,22020 -48378,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.54768777,2768 -48406,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1F,0,0.1477303,17797 -48410,S=C(NCc1ccco1)Nc1ccc(Cl)cc1,0,0.34716973,7025 -48420,CC(C)n1c(=O)c(C=Nc2ccc(Br)cc2)c(O)n(Cc2ccco2)c1=O,0,0.5521773,2693 -48427,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,0,0.5418158,2845 -48429,COC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.5281026,3044 -48456,COc1ccc2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)n(C)c2c1,0,0.22358994,12615 -48458,COc1cccc2c(=O)cn[nH]c12,0,0.23308547,12052 -48462,O=C(O)CC/C(=N/NC(=O)c1cccs1)c1ccccc1,0,0.24384646,11400 -48474,O=C(O)C1CC=CCC1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.40884596,5375 -48476,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.15874274,17046 -48501,Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21,0,0.79403275,431 -48512,CCCCCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.112532735,20236 -48550,Cc1ccc2c(C(=O)CSc3ccccc3)c(C)[nH]c2c1,0,0.6761133,1252 -48556,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1,0,0.45877203,4301 -48610,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccnc3)C2=O)cc1,0,0.30632845,8527 -48626,Cc1ccc(C)c(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.30409148,8633 -48641,O=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1,0,0.47456175,3976 -48668,CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)O1,0,0.55333686,2673 -48677,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,0,0.094413325,21346 -48689,CCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.102209635,20885 -48698,COc1cc(C2(O)CCCCC2C)cc(OC)c1OC,0,0.29582992,8946 -48722,CC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O,0,0.13035525,19010 -48753,O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCOCC1,0,0.22135489,12741 -48758,COc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.29175752,9120 -48769,C/C(=N\NC(=O)C(N)=O)c1ccc(Br)cc1,0,0.16627921,16486 -48791,O=C1Cc2ccccc2Sc2ccc(O)cc21,0,0.5411843,2862 -48798,CC(=O)CSc1ccc(C(=O)O)cn1,0,0.08879635,21653 -48805,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1cnccn1,0,0.18014114,15512 -48852,C/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C,0,0.12699606,19262 -48868,Cc1cc(C)cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.1752773,15846 -48877,CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1,0,0.36249545,6535 -48891,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cccs3)c2)cc1,0,0.3922582,5809 -48898,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)CCC2,0,0.30101267,8753 -48900,CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.40430674,5492 -48903,C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O,0,0.099549115,21036 -48904,CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O,0,0.2841504,9444 -48930,N#Cc1c(N)nc2c(c1N)CC(CCl)O2,0,0.5033836,3453 -48939,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)c1,0,0.63493055,1662 -48954,COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O,0,0.43226245,4875 -48970,COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccc(F)cc4)cs3)nc2c1,0,0.68383425,1188 -48985,COc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1,0,0.7307955,841 -48987,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)OC)cc2)c1,0,0.3626636,6528 -48990,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(Br)c1,0,0.15998048,16940 -49010,CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.10580462,20690 -49013,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1,0,0.31060383,8346 -49021,O=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,1,0.4022935,5546 -49030,Cc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.14924568,17693 -49037,Nc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.24061835,11603 -49060,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccccc3O)c(=O)[nH]c2=O)cc1,1,0.30095562,8758 -49066,Cn1ccnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.08814149,21695 -49082,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)o1,0,0.09094909,21530 -49120,Cc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.3180935,8044 -49125,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)Cc1csc(N)n1,0,0.10629722,20663 -49126,Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccc(F)cc2)n1,0,0.24112496,11565 -49149,Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1,0,0.67954135,1220 -49182,C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C,0,0.3283303,7660 -49209,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccncc3)c2)cc1,0,0.17917797,15586 -49210,O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14465433,18004 -49227,O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.541344,2855 -49228,COCCNC(=S)N/N=C(\C)c1ccc(O)cc1,0,0.19961073,14097 -49236,Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.16123253,16859 -49244,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O,0,0.18362795,15257 -49249,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O,0,0.39478767,5753 -49261,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.8149861,310 -49276,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1,0,0.73569375,813 -49278,O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.54705083,2773 -49294,O=C(CSc1nc2ncccc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.2758723,9829 -49302,Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1,0,0.8304582,245 -49308,O=C([O-])CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O,0,0.4193673,5163 -49319,CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1,0,0.6575879,1423 -49358,Cc1c(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1C,0,0.26129407,10555 -49384,O=C(COC(=O)COc1ccc(Br)cc1)Nc1cccnc1Cl,0,0.1279039,19206 -49390,COc1ccccc1C(N)=S,0,0.1922494,14608 -49396,O=C(N/N=C1\CCc2ccccc21)c1ccccc1Cl,0,0.37172046,6277 -49402,O=[N+]([O-])c1cccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c1,0,0.63212764,1694 -49405,CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.24772407,11176 -49411,CC1CCC/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)C1,0,0.20678805,13628 -49414,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.55048496,2722 -49419,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.18256754,15340 -49426,CCOc1ccc(NC(=S)N/N=C(\C)Cc2ccc(OC)cc2)cc1,0,0.60483664,2016 -49440,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1Cl,0,0.16558664,16547 -49456,N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1,0,0.593,2166 -49475,CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1,0,0.7805099,503 -49495,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.8136359,317 -49512,O=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1,0,0.38753337,5906 -49514,Cc1nnsc1C(=O)Nc1ccccc1,0,0.13415417,18739 -49529,CC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1,0,0.20625669,13663 -49540,N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2,0,0.8185576,294 -49544,COc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O,0,0.16851696,16345 -49561,Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.50735235,3390 -49567,COc1ccc(/C=N/OC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.4672938,4132 -49571,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,1,0.72836643,852 -49579,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,1,0.5829258,2295 -49588,COCCCNC(=O)CCSc1ccc(C)cc1,0,0.10755436,20564 -49593,CCOC(=O)NC(=O)C(=CNc1ccccc1C)C(=O)NC(=O)OCC,0,0.23384793,11989 -49600,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,0,0.4120376,5306 -49614,O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.37810034,6139 -49615,CCc1nnc2c(N(C)C)nc3ccccc3n12,0,0.2934202,9063 -49618,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)cc1,0,0.1659608,16513 -49622,COC(=O)c1cc2occc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.6680971,1315 -49647,COc1ccc(CC(=O)NNC(=O)COc2ccc(Br)cc2C)cc1OC,0,0.20650946,13644 -49698,CCc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.17608176,15796 -49702,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)ccc1c32,0,0.56076276,2577 -49740,COc1cc(CC(C#N)(CO)c2nc3ccccc3[nH]2)ccc1OC(F)F,0,0.73810273,799 -49775,COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1,1,0.9294556,32 -49776,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)cc1,0,0.57948446,2337 -49784,COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC,0,0.35758093,6683 -49796,CCC(C)C1(CC)C(=O)NC(=O)N=C1N,0,0.140266,18312 -49809,CCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1,0,0.4655085,4167 -49816,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1,0,0.1434399,18101 -49819,Cc1ccc(Cn2c(=N)n(CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1,1,0.7454627,748 -49850,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCOCC1,0,0.2535588,10903 -49851,Cc1ccc(C)c(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.31967574,7989 -49855,COC(=O)[C@H]1Cc2cnoc2C[C@]1(C)C(=O)O,0,0.1903074,14746 -49876,CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.3648384,6471 -49888,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccco1,0,0.094820395,21317 -49902,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.6235049,1787 -49947,O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(F)cc1,0,0.81362635,318 -49951,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC,0,0.39700997,5705 -49952,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1,0,0.15809461,17102 -49954,CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1,0,0.36201173,6547 -49980,CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.25695962,10752 -50005,Cc1cc(C)c2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.76441056,621 -50009,CCN(CC)S(=O)(=O)c1ccc(N=NC2=C(O)CC(C)(C)CC2=O)cc1,0,0.25694758,10755 -50032,CC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1,0,0.15907276,17020 -50061,O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccc(F)cc1,0,0.43497974,4814 -50075,Cc1cc(C(F)F)nn1CC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.16753466,16397 -50092,Cc1c(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc2n1C,0,0.57966393,2334 -50104,Cc1cc(N/N=C(/CCC(=O)[O-])C(=O)[O-])nc2ccccc12,0,0.20494603,13767 -50115,O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.30853015,8446 -50144,CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1C,0,0.31068575,8343 -50148,COc1ccc(/C=N/NC(=O)C2C(=O)NCC2c2ccccc2)c(OC)c1,0,0.44429025,4605 -50188,O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2ccccc2N1,0,0.4399186,4703 -50217,O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1cccs1,0,0.4885386,3703 -50266,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1,1,0.57986045,2331 -50320,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(F)cc1)OCc1ccccc1,0,0.5737387,2409 -50325,Cc1cccc(C)c1NC(=O)COn1nnc2ccc(C(F)(F)F)cc21,0,0.24823825,11154 -50336,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.29715896,8898 -50340,CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)nc3ccccc32)cc1,0,0.7666328,597 -50357,CC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1,0,0.3453771,7082 -50361,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccccc1,0,0.15745065,17132 -50375,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1,0,0.44188648,4661 -50380,Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C,0,0.39822796,5675 -50393,COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1,0,0.16267736,16763 -50398,Cc1ccc2c([N+](=O)[O-])cccc2n1,0,0.35288018,6832 -50403,CN(C)c1ccc(/C=C(\C#N)c2ccccn2)cc1,0,0.603985,2025 -50404,CC1CCCCC1NC(=S)NC(=O)c1ccccc1Br,0,0.22105291,12760 -50463,CCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.13205701,18893 -50473,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.24751046,11194 -50503,CCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1,0,0.1461216,17907 -50504,Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1,1,0.44066072,4689 -50507,CCCCC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.14417434,18048 -50550,COc1ccc(-n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1,0,0.52716744,3068 -50574,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,0,0.45197713,4439 -50575,CCOc1ccccc1OCCOCCOc1ccccc1[N+](=O)[O-],0,0.42699713,4987 -50582,COc1ccc(OC)c(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c1,0,0.77250767,548 -50588,Cc1ccc(/C(N)=N/OC(=O)c2ccc(C)cc2Cl)cc1,0,0.4516404,4442 -50598,N/C(=N\OC(=O)CCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.21369244,13219 -50612,CC(=O)N1c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1(C)C,0,0.26220623,10506 -50622,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.34872758,6964 -50624,Brc1ccc(OCCOc2cccc3cccnc23)cc1,0,0.71245915,973 -50630,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1,0,0.17232242,16054 -50632,CC(C)CCNC(=O)c1cccnc1Sc1ccccc1,0,0.22230491,12697 -50644,CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.2742678,9906 -50668,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.19303577,14550 -50715,O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1,0,0.13611703,18602 -50735,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.17755775,15700 -50754,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1,0,0.15898508,17026 -50764,CCn1ncc(Br)c1C(=O)Nc1cc(C)cc(C)c1,0,0.5590427,2599 -50773,Clc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.46258506,4229 -50787,O=C(/C=C/c1ccccc1)NCCOc1ccccc1,0,0.21014903,13422 -50796,Cc1ccccc1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.62406766,1784 -50802,COc1ccccc1C1=NOC(COC(=O)c2ccc(Br)cc2)C1,0,0.4446975,4593 -50834,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F,0,0.24855986,11143 -50908,Cc1ccc(S(=O)(=O)/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1,0,0.30233043,8709 -50933,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1,0,0.75059664,718 -50935,Fc1ccc(N/N=C/c2ccncc2)c(F)c1,0,0.3520235,6851 -50939,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)ccc1Cl,0,0.06893306,22500 -50945,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1,0,0.16590792,16515 -50991,CCCCN(C)CCC(=O)Nc1ccc(F)c(F)c1,0,0.077606395,22162 -50997,COCCCNC(=O)CC(C)c1ccccc1,0,0.08121523,22016 -51039,CC(CNC(=O)C(C)(C)C)NC(=O)C(C)(C)C,0,0.1222065,19588 -51056,NC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23613593,11854 -51061,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1,0,0.22378162,12605 -51079,CC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1,0,0.13614516,18598 -51088,COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc(OC)c1OC,0,0.7447203,752 -51097,COCCCNC(=O)C(=O)NC1CCCCCC1,0,0.14472143,17999 -51103,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1,0,0.51021725,3335 -51106,CCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC,1,0.5458328,2794 -51114,COc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(OC)c1,0,0.18563515,15092 -51115,CC1(C)CC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.10270404,20856 -51149,CC(=O)c1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.28550208,9388 -51173,Cc1nc(-c2ccc(NC(=O)c3ccccc3Br)cc2)cs1,0,0.49384907,3618 -51183,CC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.22570714,12485 -51203,CCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OCC,0,0.094233565,21355 -51249,O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1,0,0.40646562,5423 -51262,CCOc1ccc(N2C(=O)CN(C)C2=S)cc1,0,0.17777893,15683 -51274,Cc1nc(NC(=O)C(C)Oc2cccc(Cl)c2)sc1C(=O)N(C)C,0,0.36847192,6371 -51276,Cc1ccc2nsnc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.33508116,7424 -51312,CCOC(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.2724834,9993 -51320,COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.2591482,10653 -51335,CC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.38022143,6090 -51360,COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1,0,0.288688,9257 -51365,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1,0,0.45131752,4445 -51367,CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,0,0.24135295,11553 -51380,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1cccc(Br)c1,1,0.48173258,3841 -51416,CC(C)CCNC(=O)C(=O)NCCC1=CCCCC1,0,0.192645,14579 -51418,COc1ccc(CCCC(=O)NC(C)c2ccccc2)cc1,0,0.22407812,12581 -51422,Cc1csc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)n1,0,0.1949951,14412 -51429,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n[nH]1,0,0.115055576,20073 -51432,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,0,0.15489198,17304 -51433,COc1cc(NC(=S)NC2CC2)c(OC)cc1Cl,0,0.29204604,9112 -51510,Cc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1,0,0.19423853,14476 -51521,CC1CN(CCOc2ccc(Cl)cc2Cl)CC(C)O1,0,0.34561613,7071 -51527,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)NC3CCCCC3)c2)cc1,0,0.2718467,10033 -51529,CC(C)c1ccc(OCC(=O)NCCO)cc1,0,0.17549603,15836 -51541,O=[N+]([O-])c1ccc(Cl)cc1Sc1ccccn1,0,0.36001965,6609 -51545,CCn1cc(C(=O)NCc2ccccc2Cl)cn1,0,0.17608921,15795 -51551,CCN(CC)C(=O)Oc1ccc2cc(Br)ccc2c1,0,0.22691756,12421 -51565,CC(NC(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1,0,0.24976371,11087 -51595,COc1ccccc1C(=O)NN=C1CCN(Cc2ccccc2)CC1,0,0.29170102,9126 -51599,CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1,0,0.3202798,7964 -51605,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.31425267,8198 -51617,COc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1,0,0.5274165,3064 -51633,C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S,0,0.79129213,444 -51645,CCOc1cc(Cl)c(NC(C)=O)cc1OCC,0,0.30910087,8417 -51700,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CC2)c1OC,0,0.169231,16297 -51719,CCCCCC(=O)Nc1sc(C)c(C)c1C#N,0,0.28796095,9296 -51745,CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1,0,0.4786272,3899 -51782,COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1,0,0.27459145,9891 -51789,Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1C,1,0.9297403,31 -51814,CCC(C)NCCOCCOc1ccc(Cl)c(C)c1C,0,0.2697861,10138 -51823,CCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12,0,0.5237128,3121 -51834,O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,0,0.36108378,6573 -51840,CCC(=O)c1ccc2ncccc2c1,0,0.26404914,10422 -51847,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(O)cc2)CC1,0,0.3079726,8469 -51860,N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.3073687,8492 -51875,Cc1sc2nc(CSCC(=O)N(C)c3ccccc3)[nH]c(=O)c2c1C,0,0.50246906,3467 -51881,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.034424517,23062 -51909,COC(=O)C(C)(C)ONC(=O)Nc1ccc(Br)cc1,0,0.19390091,14501 -51917,COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(OC)c1,0,0.38864115,5879 -51923,Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3F)CC2)cc1,0,0.18997695,14773 -51941,COc1ccc(CSc2nncn2C)cc1[N+](=O)[O-],0,0.2360228,11865 -51969,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1,0,0.28965893,9210 -51983,COC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.1688487,16322 -51998,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C,0,0.20160854,13989 -52023,COc1ccc(OC)c(CN(CCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)c1,0,0.2665986,10279 -52028,COc1ccc(-c2c(C(C)=O)c(C)n(C)c2C)cc1,0,0.4843395,3792 -52029,COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1,0,0.2262646,12451 -52044,Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl,0,0.24412121,11389 -52058,CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1,0,0.32589388,7737 -52067,CSCc1ccc(C(=O)Nc2cccc(C)c2C)cc1,0,0.33928922,7283 -52072,O=C(CCSCCC(=O)Nc1ccccc1F)Nc1ccccc1F,0,0.050286654,22924 -52077,Cc1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1,0,0.35239884,6843 -52092,Clc1ccc(N/N=C/c2ccncc2)cc1Cl,0,0.5937149,2159 -52094,C/C(=N\O)C(C)NC(=O)c1ccccc1,0,0.1514909,17535 -52102,CCN(/N=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1,1,0.7271069,863 -52114,C=CCOc1ccc(CNc2ccc(NC(=O)CC(C)C)cc2)cc1OC,0,0.2938188,9051 -52118,CC(=O)c1c(C)[nH]c(-c2ccccc2)c1C,0,0.35993278,6614 -52135,COc1ccc(C2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.15221812,17475 -52143,Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)c1,0,0.56126183,2571 -52162,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1,0,0.5342736,2953 -52180,Cc1ccc(-c2cn(-c3ccccc3)c(SCC(N)=O)n2)cc1C,0,0.46544474,4170 -52204,CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1OC,0,0.5975879,2114 -52205,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.24728735,11219 -52208,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1,0,0.2904063,9177 -52216,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.4854542,3769 -52218,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.10178297,20911 -52221,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(Cl)c1Cl,0,0.121434204,19641 -52238,CCOC(=O)C(C)/C(C)=N/NC(N)=S,0,0.20651163,13643 -52261,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1,0,0.2944224,9020 -52278,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-],0,0.28905252,9245 -52300,COC(=O)NNC(=O)COc1cc(C)c(Br)cc1C(C)C,0,0.22453971,12554 -52304,CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1,0,0.25486305,10845 -52305,O=[N+]([O-])c1cccc(C2=NCCS2)c1,0,0.2594519,10643 -52322,Cc1ccccc1/C=N/NC(=O)c1sccc1C,0,0.40636906,5425 -52326,COc1cc([N+](=O)[O-])ccc1NC(=O)CC(C)C,0,0.18535103,15112 -52331,CC12CCC(C(N)=O)(C1Br)C2(C)C,0,0.28228518,9535 -52336,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.31411964,8203 -52338,O=c1ncn(-c2ccccc2C(F)(F)F)c2ncccc12,0,0.38610598,5944 -52351,CCOC(=O)c1sc(NC(=O)CCCCl)nc1C,0,0.23339036,12025 -52355,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,0,0.69385105,1119 -52373,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0,0.46012303,4274 -52378,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,0,0.6608188,1394 -52381,COC(C)(C)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.42484075,5034 -52382,CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.45827368,4315 -52420,COc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.4240579,5055 -52451,CC1CCCN(C(=S)NCc2ccccc2)C1,0,0.09442903,21345 -52452,CC(C)(C)c1cc(N)on1,0,0.2285241,12317 -52464,COc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC,0,0.32260442,7874 -52466,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1,0,0.16127774,16852 -52479,CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.12753475,19231 -52485,COc1cc(C(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC,0,0.49838156,3544 -52499,Cc1nc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Cl)cc1Cl,0,0.21582006,13088 -52518,COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1,0,0.4258232,5013 -52561,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1,0,0.40990278,5356 -52574,CCN(C(=O)COc1cccnc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.1572771,17146 -52585,Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.1652359,16572 -52592,COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.56972915,2463 -52601,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1,0,0.11878551,19823 -52609,COc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.6250595,1773 -52618,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Cl)cn1,0,0.1364034,18580 -52640,O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.45337182,4419 -52657,CCNc1c(NC(C)=O)c(=O)oc2ccccc12,0,0.24653356,11254 -52670,COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1,0,0.15855798,17062 -52679,CC1CC/C(=N/Nc2ccccc2)C(=O)N1,0,0.18668522,15009 -52719,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1,0,0.2890399,9246 -52720,COC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc2c1CCCCC2,1,0.36990368,6326 -52722,CC(C)c1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.18773957,14941 -52761,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC)c1,0,0.20248401,13937 -52765,COc1cccc(NC(=O)COC(=O)c2ccccc2F)c1,0,0.12454317,19417 -52767,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.3402426,7252 -52824,COCCNCC(=O)Nc1ccccc1Sc1ccccc1,0,0.23913483,11683 -52827,C=CCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21,0,0.5463884,2782 -52829,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1,0,0.2992259,8825 -52838,CN(C)c1ccc(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.40158725,5570 -52850,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1,0,0.122026995,19600 -52862,Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09547338,21277 -52883,CCC(CC)NC(=O)c1oc2ccccc2c1COc1ccccc1,0,0.49607655,3582 -52888,Cc1cc(C)cc(NC(N)=S)c1,0,0.23561597,11893 -52893,Cc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1Cl,0,0.14942518,17679 -52923,Cc1cccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1C,0,0.39625832,5720 -52930,COc1ccc(CC(=O)Nc2ccc3nc(C)sc3c2)cc1OC,0,0.2895548,9222 -52951,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(F)cc1F,0,0.18469833,15171 -52952,Cc1c(Cl)cccc1NC(=O)COC(=O)CCc1nc2ccccc2n1-c1ccccc1,0,0.34278056,7168 -52955,N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N,1,0.72044325,916 -52968,COc1ccccc1OCCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.053050086,22874 -52971,O=C(CC1SC(=Nc2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1,0,0.28912377,9239 -52974,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CC(C)C,0,0.3197558,7986 -52976,Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1,0,0.31451207,8183 -52977,O=C(COC(=O)c1ccc(Cl)cc1O)Nc1cccnc1Cl,0,0.15874141,17047 -53004,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F,0,0.35606545,6733 -53031,CC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.15139347,17540 -53039,O=C(Nc1nc2ccccc2s1)C1=NN(c2ccccc2)C(=O)CC1,0,0.41424152,5264 -53071,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1Cl,0,0.28184363,9562 -53074,Cc1cccc(NC(=S)NC(C)CCc2ccccc2)c1,0,0.30715305,8504 -53078,CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)n1,0,0.25208625,10971 -53085,COc1cccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)c1,0,0.4404606,4690 -53092,CCc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1,0,0.6437305,1569 -53114,CCC(C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1,0,0.240857,11582 -53115,CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N(C)c3ccccc3)c2)cc1,0,0.35750493,6685 -53121,COc1ccc(CCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1,0,0.07066576,22440 -53130,CN(C)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.12317067,19523 -53134,N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)NCc1ccco1,0,0.5807522,2317 -53137,COc1ccccc1CN(C)C(=O)C1(c2ccc(Cl)cc2)CC1,0,0.37602738,6186 -53138,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cc(C)cc(C)c1)c1ccccc1,0,0.47152114,4034 -53144,CC(NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C,0,0.2324721,12084 -53205,CCOc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.36257175,6531 -53223,Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.48146173,3847 -53224,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccc(Br)c1,0,0.38169572,6051 -53232,CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.6784011,1228 -53236,CCCC/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.48011947,3873 -53246,CCc1cccc(CC)c1NC(=O)COn1nnc2ccc(C(F)(F)F)cc21,0,0.27242222,9999 -53249,Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(Br)cc3)c2c1C,0,0.82531416,266 -53250,O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1,0,0.18990521,14782 -53273,Cc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1,0,0.5564558,2626 -53300,CC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.27757078,9753 -53304,C=CCNc1nc(-c2cc3ccccc3o2)cs1,0,0.38057923,6084 -53313,C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.08416283,21883 -53320,Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c(C)c1,0,0.6566446,1433 -53325,O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1,0,0.35460404,6781 -53329,COc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC,1,0.841294,203 -53366,O=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCCc2ccccc21,0,0.28969088,9206 -53381,O=C(CCc1nc2ccccc2s1)Nc1ccccc1,0,0.2683367,10206 -53385,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1,0,0.2876452,9311 -53398,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21,0,0.20300762,13895 -53407,Cc1ccc(CNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1,0,0.20256443,13929 -53437,CC(=O)c1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.102330856,20878 -53466,O=C1/C(=C/c2ccc3c(c2)OCO3)CCC/C1=C\c1ccc2c(c1)OCO2,1,0.93479943,25 -53506,COc1cc(C(=O)NCC(c2ccco2)N(C)C)cc(OC)c1OC,0,0.41731688,5204 -53540,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.14198312,18197 -53543,CCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1,0,0.6618555,1386 -53549,Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)c(C)o1,0,0.47302306,4006 -53550,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1,0,0.34209153,7188 -53560,COC(=O)Cc1ccc(OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.23780148,11763 -53562,COc1ccc2c(c1)c(CC(=O)Nc1ccccc1OC)c(C)n2C(=O)c1ccc(Cl)cc1,1,0.76239794,640 -53577,CCCN(CC1COc2ccccc2O1)C(=S)Nc1ccc(C)cc1,0,0.51841104,3190 -53579,C=CCN=C(C)C1=C(O)C(C)OC1=O,0,0.19004336,14769 -53600,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCCc1ccccc1,0,0.19672796,14291 -53619,CCc1ccc(-c2nc(CCl)cs2)cc1,0,0.32876846,7646 -53627,Cc1c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c(=O)n(-c2ccccc2)n1C,0,0.18198961,15386 -53628,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1,0,0.52544004,3096 -53635,COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.44840014,4510 -53641,Cc1ccsc1/C=N/Nc1nc2ccccc2[nH]1,0,0.7677806,582 -53700,O=C(/C=C/c1ccc(Br)o1)NC(c1ccccc1)c1ccccc1,0,0.6928944,1127 -53701,O=C(N/N=C/c1ccccc1F)NC1CCCCC1,0,0.25517204,10830 -53730,O=C(/C=C/c1ccccc1Cl)N(c1ccccn1)C1CCCCC1,0,0.55260617,2685 -53744,COc1cc(NC(=O)COC(=O)CSc2cc(C)ccc2C)c(C)cc1[N+](=O)[O-],0,0.3090359,8419 -53752,Cc1cccc(C)c1NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,0,0.63090724,1705 -53765,Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1,0,0.5991184,2102 -53823,O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1Cl,0,0.09753144,21154 -53836,CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)o1,0,0.7952126,422 -53838,COc1cc2c(cc1NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl)oc1ccccc12,0,0.55035985,2725 -53843,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl,0,0.61056226,1948 -53867,CCNc1ccc(C(=O)OCC(=O)NCc2ccc(C)cc2)cc1[N+](=O)[O-],0,0.22555712,12493 -53869,O=C(Nc1ccc2cn[nH]c2c1)c1c(Cl)cccc1Cl,0,0.55539036,2638 -53875,CSc1cccc(NC(=O)CCCOc2ccccc2)c1,0,0.28060395,9632 -53885,O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCO,0,0.16541095,16562 -53893,CCn1nc(C(=O)NNC(=O)COc2ccccc2C)c2ccccc2c1=O,0,0.19648561,14305 -53901,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5649642,2514 -53909,O=C(CSc1ccccc1Cl)NC1CCCc2ccccc21,0,0.36536884,6460 -53919,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc2ccccc2s1,0,0.14193732,18200 -53932,COc1cccc(NC(=S)NN2C(C)CCCC2C)c1,0,0.2422249,11500 -53947,CC(OC(=O)/C=C/c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.38129225,6066 -53949,COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.4723085,4022 -53988,O=C(CNC(c1ccccc1)c1ccccc1)Nc1c(F)cccc1F,0,0.2548912,10843 -54006,CCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21,0,0.59045535,2204 -54014,COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2CC(C)C)cc1,0,0.25128922,11015 -54021,CC1Cc2ccccc2N1C(=O)CO/N=C/c1ccc(OC(F)F)cc1,0,0.43289512,4861 -54044,CCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,0,0.65568054,1445 -54057,Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-],0,0.54208463,2840 -54084,O=C(CN1CC=C(c2ccccc2)CC1)Nc1c(Cl)cccc1Cl,0,0.56403315,2527 -54096,O=C(COC(=O)c1ccc(CO)cc1)NCc1cccs1,0,0.1560333,17232 -54124,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccccc1,0,0.12050409,19693 -54134,Cc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)no1,0,0.08656994,21775 -54183,Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3cccnc23)cc1,0,0.2453978,11320 -54188,CCOc1ccccc1NC(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.10304053,20844 -54189,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.2613544,10552 -54198,Cc1cccc(C)c1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.13721225,18526 -54209,Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl,0,0.68724185,1163 -54213,Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cccc1[N+](=O)[O-],0,0.4925534,3638 -54230,CN(Cc1ccccc1)C(=O)COc1ccc(-c2nnco2)cc1,0,0.12782414,19213 -54260,CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1,0,0.48138416,3848 -54262,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccccc2)c2ccccc2N1,0,0.066868685,22557 -54293,Cc1cc(C)c(NC(=O)c2cc(=O)c3ccccc3o2)c(C)c1,0,0.47255036,4017 -54299,Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)cc1C,0,0.3668644,6424 -54315,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.24693218,11234 -54318,O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1OC(F)F,0,0.5925211,2172 -54335,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1C,0,0.27333388,9951 -54360,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1,0,0.33853298,7316 -54363,CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1,0,0.21575372,13094 -54374,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(Cl)c1,0,0.3320356,7529 -54400,O=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NCc1ccccc1,0,0.27416906,9912 -54419,CC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22063467,12789 -54426,CC1CC(C)CN(C(=S)Nc2ccc(OC(F)F)cc2)C1,0,0.18863094,14876 -54461,COCCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCCOC)c(C)c3)CCCCC2)cc1C,0,0.66915536,1309 -54487,Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1,0,0.306107,8532 -54507,c1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,0,0.65202713,1474 -54522,CN(C)c1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1,0,0.758238,662 -54532,CCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O,0,0.27337602,9949 -54534,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N,0,0.19989401,14077 -54548,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(F)cc2F)cc1,0,0.80450165,360 -54557,Cc1cccc(NC(=O)CNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c1C,1,0.44922334,4496 -54579,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC,0,0.51840514,3191 -54612,O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl,1,0.61834836,1856 -54622,CCCCNC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.08376582,21905 -54627,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(F)cc1,1,0.49023545,3675 -54637,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCCCC1,0,0.08079604,22036 -54645,CC1CCCCC1NC(=O)/C(C#N)=C/c1ccccc1F,1,0.5261304,3087 -54674,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.3734074,6242 -54676,CCNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1,0,0.20249571,13935 -54689,Cc1ccc(NC(=O)CN(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.18533438,15113 -54691,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1834056,15275 -54705,CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1,0,0.23835151,11726 -54710,CCn1c2ccccc2c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)nc21,0,0.15499622,17297 -54720,CC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1,0,0.2273757,12400 -54731,CC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cn1,0,0.12686113,19271 -54733,O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1,1,0.80366504,364 -54741,Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.34795508,6993 -54752,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1C,0,0.11664796,19981 -54756,COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.49918285,3525 -54777,CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2,0,0.4819189,3836 -54780,CC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCc4ccccc43)CC2)cc1,0,0.18368354,15252 -54788,COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1[N+](=O)[O-],0,0.13973065,18346 -54800,O=C(Nc1nccs1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.3507404,6884 -54802,N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.2599687,10624 -54810,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.16563901,16543 -54811,O=C(CSc1nncn1-c1ccccc1)NC1CCCc2ccccc21,0,0.22805242,12354 -54827,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1,0,0.21279615,13274 -54829,Cc1nc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c(Cl)cc1Cl,0,0.6173058,1869 -54840,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.54612154,2791 -54854,COc1cc(NC(=O)COC(=O)C2CC2)c(C)cc1[N+](=O)[O-],0,0.12245087,19571 -54859,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C,0,0.17992148,15530 -54865,COCCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C,0,0.28211066,9549 -54893,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.68477315,1178 -54896,Cc1cc(C)cc(OCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1,0,0.52046615,3171 -54897,CC(C)c1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.18952431,14812 -54905,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.17931539,15577 -54906,CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.23785737,11757 -54919,Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)N(C)C,0,0.1849869,15144 -54954,CCCC(C)NC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1,0,0.38410774,5991 -54962,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCC1=CCCCC1,0,0.14338323,18106 -54969,CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.17116924,16146 -54976,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)n(C)c1=O,0,0.08792153,21704 -54988,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)n2)n1,0,0.6254177,1769 -54989,Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2c[nH]c3ccccc23)c1,0,0.5897885,2213 -55005,COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21,0,0.56894094,2470 -55033,CC(CN(C)Cc1ccccc1)OC(=O)c1cccc(F)c1,0,0.29723588,8895 -55046,CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F,0,0.13806899,18476 -55066,Cc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1,0,0.6420737,1589 -55081,O=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccc(O)cc2o1,0,0.66296613,1370 -55088,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)c1ccc[nH]1,0,0.107250325,20587 -55103,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.3535981,6810 -55112,COc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,1,0.9233981,38 -55114,Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.12350759,19498 -55157,CCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.23067994,12185 -55185,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1,0,0.8246463,269 -55200,O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15455693,17326 -55205,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.34037757,7244 -55212,CC(=O)c1ccc(NC(=S)N2CC(C)CC(C)C2)cc1,0,0.14760293,17808 -55215,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2O1,0,0.19694068,14276 -55222,CCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1,1,0.50470024,3432 -55224,CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.17691854,15731 -55245,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1cccs1)C2=O,0,0.08989748,21598 -55260,O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.18345438,15273 -55277,O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.37184343,6273 -55288,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1,0,0.22425956,12573 -55290,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12,0,0.36463103,6474 -55292,Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2cccc(Br)c2)n1,0,0.63660437,1638 -55297,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc[nH]2)C(C)C)cc1,0,0.121397756,19642 -55337,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccccc1,0,0.05668522,22790 -55369,O=c1[nH]c(/C(Cl)=C/c2cc(Cl)ccc2O)nc2cc(Cl)ccc12,1,0.83207124,239 -55440,O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.40676016,5417 -55443,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.31194386,8286 -55451,O=C(CNS(=O)(=O)c1ccc(Br)cc1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.17375687,15945 -55457,C=CCNC(=S)Nc1ccc(F)cc1F,0,0.16305101,16739 -55469,O=C(N=C1c2ccccc2CN1c1cccc(Cl)c1)c1cccnc1,0,0.41261908,5292 -55477,CCOc1cc(C(=O)Nc2cc(C)ccc2OC)ccc1OCC(=O)N1CCCCC1,0,0.16681394,16449 -55494,CC(=O)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.10411719,20780 -55495,CN(C)P(=O)(Nc1ccccc1)C(Cl)Cl,0,0.3816745,6053 -55519,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.06634367,22586 -55560,CC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.35877568,6649 -55584,CC(C)CNC(=O)COC(=O)/C=C/c1ccco1,0,0.12758762,19225 -55585,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1,0,0.3767155,6173 -55630,CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C,0,0.43154225,4895 -55640,CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1,0,0.22381276,12603 -55654,O=C(O)c1ccccc1N(Cc1ccccc1)C(=O)CO/N=C/c1ccccc1,0,0.34771374,7004 -55662,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.18329082,15282 -55663,COc1cc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)c(C)cc1[N+](=O)[O-],0,0.15545033,17274 -55673,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(Br)c2)c1,0,0.36056945,6595 -55690,COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1,1,0.46600333,4155 -55717,CCCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.11821793,19869 -55766,O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.45664623,4351 -55793,O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(Br)c3)nc12,0,0.942304,20 -55848,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2n1,0,0.34502202,7099 -55858,O=C(COc1ccc(Cl)cc1Cl)NN=C1CCCCC1,0,0.29877472,8844 -55873,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10616028,20672 -55889,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1,0,0.411675,5314 -55893,Cc1cc(C)c(C)c(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.19375907,14511 -55937,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(Br)cc2)cc1,0,0.2838493,9452 -55955,Cc1c(Cl)cnc(NC(=O)CSc2nncs2)c1Cl,0,0.3427318,7171 -55961,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)CC(C)O1,0,0.1506207,17594 -55977,Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1,0,0.22684588,12425 -55984,COc1ccc(C(=O)OCC(N)=O)cc1[N+](=O)[O-],0,0.129,19116 -55999,Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1,0,0.66801655,1317 -56003,CSc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1,0,0.5631753,2544 -56007,CC(C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.3783182,6128 -56009,FC(F)Oc1ccc(NC(=S)NCC2COc3ccccc3O2)cc1,0,0.45650268,4355 -56017,CC(=O)c1ccc(N2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)cc1,1,0.22119257,12751 -56038,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.57020867,2458 -56045,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.1310351,18973 -56090,Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1,0,0.65085495,1481 -56098,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C,0,0.33122584,7551 -56107,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccccc1NS(=O)(=O)c1cccs1,0,0.6200128,1824 -56127,C/C(=N\NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccncc1,0,0.49680218,3566 -56128,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1,0,0.29405734,9037 -56131,COc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1,0,0.30519587,8580 -56140,Cc1cc(C)cc(N(CCC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c1,1,0.264868,10376 -56151,CCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O,0,0.75561965,680 -56161,CN1/C(=C\C=N\NC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21,0,0.6558556,1443 -56172,COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.70311004,1047 -56197,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc12,0,0.42042625,5135 -56222,COc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.13528696,18654 -56229,Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c2ccccc12,0,0.62026376,1822 -56233,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1,0,0.26842803,10199 -56239,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1,0,0.27007094,10127 -56244,O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15372336,17384 -56258,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1,0,0.47954577,3880 -56269,CC(C)CN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1284733,19164 -56273,Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.118239254,19864 -56288,O=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23905523,11689 -56294,COc1ccc(NC(=O)c2cccnc2SC)cc1S(=O)(=O)N1CCCCC1,0,0.24053544,11609 -56300,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)cc2)cc1,0,0.13043663,19006 -56329,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCOCC1,0,0.29626897,8924 -56331,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C,0,0.1082039,20518 -56357,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12,0,0.2754641,9850 -56367,O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2,0,0.09583495,21253 -56380,COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC,0,0.39450508,5760 -56419,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2)c1,0,0.19291207,14559 -56421,Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.30297542,8683 -56426,COc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.11281891,20216 -56429,O=c1[nH]c(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1,1,0.7624524,637 -56461,CCn1c2ccc(C)cc2c2nc3cc(C(=O)O)ccc3nc21,0,0.6141772,1903 -56477,O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.060608953,22727 -56499,O=C(O)/C(=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.35158917,6861 -56505,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08630477,21786 -56518,O=C(O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,0,0.14483322,17990 -56519,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1,0,0.26321036,10463 -56545,O=C(NCc1ccccc1)c1ccc(OCC2CCCO2)cc1,0,0.18639606,15028 -56560,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-],0,0.20444174,13799 -56567,Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1,0,0.29960278,8801 -56583,CC(=O)Nc1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1,0,0.48463908,3787 -56595,CCOc1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.06696908,22553 -56628,Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1,0,0.6130737,1915 -56631,CCC(N=c1cc(-c2ccc(OC)cc2)oc2ccc(C)cc12)C(=O)O,0,0.7628631,634 -56652,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.77104056,561 -56653,Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(O)cc2O)cc1,0,0.6341024,1672 -56658,Cn1cnnc1SCc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1,0,0.4008776,5597 -56661,CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)[nH]c(=O)c12,0,0.60053,2069 -56668,CCCCN=C1NC(=O)C(CC(=O)NCCc2ccc(OC)cc2)S1,0,0.11344505,20173 -56670,COc1ccc(CNC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC,0,0.20587942,13698 -56689,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.08903074,21637 -56714,COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.3661685,6442 -56749,CC(=O)N/C(=C/c1ccc(OC(F)F)cc1)C(=O)O,0,0.14683218,17858 -56766,COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N1CCCCC1,0,0.2834494,9472 -56773,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.4845618,3790 -56774,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)cc1,0,0.43738005,4757 -56775,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.29841435,8854 -56806,O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Br)ccc1O,0,0.5487311,2745 -56809,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.24945806,11105 -56872,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1C,0,0.3235304,7827 -56875,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1,0,0.24262804,11467 -56883,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1,0,0.12029705,19714 -56890,COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1Cl,0,0.28218067,9541 -56892,O=C(Cc1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.3446221,7112 -56901,Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1,0,0.48170027,3843 -56923,CC1=C(C(=O)NCCc2ccc(C)cc2)C2(CCC(C)CC2)OC1=O,0,0.2320667,12107 -56925,Cc1ccc(C(=O)N2NC(c3ccc(F)cc3)C3C(=O)N(c4ccc(C)c(C)c4)C(=O)C32)cc1,0,0.3407506,7229 -56947,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1,0,0.2212927,12747 -56954,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccccc2C)C1,0,0.21002255,13427 -56962,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,0,0.24423857,11377 -56972,Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C,0,0.51268965,3301 -56983,COc1ccc(C(O)c2cc(OC)ccc2OP(=O)(N(C)C)N(C)C)cc1,0,0.24447858,11363 -57020,CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(F)c2)nc2ccncc21,0,0.34392583,7134 -57069,CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.59749395,2118 -57090,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.6080945,1979 -57119,COc1ccc(C(=O)N(NC(=O)Oc2ccccc2)C(C)(C)C)cc1,0,0.3432082,7154 -57127,Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1,0,0.48315352,3813 -57160,Cc1ccc(CNC(=O)N2CCN(C)CC2)cc1,0,0.13596646,18612 -57185,CCOc1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1,0,0.1930347,14551 -57253,CC(Oc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.15527952,17283 -57285,CCc1ccc(CNCCc2ccccc2F)cc1,0,0.41543928,5234 -57293,Cc1ccc(C(=O)Nc2ccc(F)cc2)o1,0,0.283122,9480 -57307,Cc1ccc(N=Cc2sccc2C)cc1C,0,0.5353134,2942 -57330,Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.26051813,10597 -57344,Cc1ccc(N)c2c1OCCC2=O,0,0.34263554,7174 -57345,COc1ccc([N+](=O)[O-])c2c(=O)ccoc12,0,0.2900826,9187 -57346,N/C(=N\OC(=O)c1ccc(F)cc1)c1nonc1N,0,0.18555419,15098 -57350,Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1,0,0.2378041,11762 -57353,Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.09092769,21531 -57367,COc1ccc(/C(C)=N\NS(=O)(=O)c2ccccc2)cc1OC,0,0.23533377,11913 -57370,CCOc1cc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)ccc1O,1,0.6751974,1262 -57377,CCC(=O)Nc1cccc(SC)c1,0,0.15632708,17218 -57378,CCOc1ccc(N(C(C)C(=O)N/N=C(\C)C(C)(C)C)S(C)(=O)=O)cc1,0,0.14967962,17660 -57392,CNC(=S)N(C)c1ccccc1,0,0.23442301,11959 -57410,CS(=O)(=O)N(CC(=O)N/N=C/c1ccco1)c1ccccc1Br,0,0.095792316,21257 -57416,CCOc1ccc(N(C(C)C(=O)NN=C2CCCCCCC2)S(C)(=O)=O)cc1,0,0.1766537,15757 -57419,Cc1ccccc1-n1c(-c2ccoc2C)n[nH]c1=S,0,0.41050455,5342 -57423,Cc1cc(C(=O)NNC(=S)Nc2ccccc2C)cs1,0,0.18789503,14931 -57444,CCCC(=O)NCCc1cc(OC)c(OC)cc1Br,0,0.14736253,17825 -57445,COc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1,0,0.24742073,11203 -57467,CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,0,0.52290434,3140 -57478,COc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1,0,0.23476526,11946 -57484,Cc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.35282034,6835 -57496,CCOC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.20718075,13600 -57529,CSC(=Nc1cccc(C)c1)NC#N,0,0.2660729,10305 -57531,CCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1-c1ccccc1,0,0.20402157,13815 -57533,CCCCNC(=O)CCCCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.14656056,17883 -57536,Cc1c(-c2ccccc2)nc(-c2ccccc2)[nH]c1=O,0,0.70440805,1036 -57540,COc1cc(O)c(CCC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.50914,3350 -57542,COc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1O,0,0.80176926,377 -57569,Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O,0,0.3414942,7205 -57577,Cc1cccc(/C=C\c2nc3ccccc3c(=O)[nH]2)c1,1,0.865492,130 -57598,NC1=C([N+](=O)[O-])C(c2ccc(F)cc2)C2=C(CCCC2=O)O1,0,0.3185107,8025 -57604,COc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1,0,0.6290737,1731 -57665,Cc1cc([N+](=O)[O-])ccc1NC1CCCC1,0,0.2805696,9635 -57672,O=C(NCc1cccs1)c1cccnc1Cl,0,0.16690809,16446 -57698,CCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S,0,0.60506076,2015 -57707,COc1ccc(C(=O)C[n+]2ccccc2/C=N/O)cc1,0,0.29812887,8864 -57710,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N,0,0.29787183,8875 -57741,CC(C)CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.14788415,17786 -57742,Cc1scc(-c2n[nH]c(=S)n2C(C)c2ccccc2)c1C,1,0.48283637,3818 -57756,Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1,0,0.66140974,1391 -57761,CCCCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.25835493,10692 -57763,Cc1ccccc1CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,0,0.18433964,15201 -57808,COC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2,0,0.060984965,22720 -57817,CCOc1cccc(C(=O)NNC(=O)CCC(=O)O)c1,0,0.073705174,22313 -57853,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,0,0.19459909,14439 -57889,COc1ccc2c(c1)nc(NCCO)n2C,0,0.30624714,8528 -57892,CCCCNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.17791493,15673 -57939,Oc1ccc(Cl)cc1C=NCCc1ccccc1,0,0.41240412,5300 -57940,CN1C(=S)NC(C)(C)CC1(C)c1ccc(O)cc1O,0,0.29961696,8800 -57951,Cc1nc2ccccn2c1C(=O)NCC(C)C,0,0.219973,12832 -57952,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.45729443,4337 -57957,COc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.20236921,13942 -57966,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.1517495,17516 -57975,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1C,0,0.4635074,4216 -57985,CNC(=O)OCc1n(C)cc[n+]1C,0,0.21101013,13368 -58001,O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1ccccc1,0,0.18829429,14906 -58018,CCn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,0,0.225115,12524 -58031,Cc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1,0,0.19690844,14279 -58051,CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.29131457,9141 -58059,C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O,0,0.3678748,6389 -58061,CCOC(=O)C1CCCN(CC(O)COc2cccc(C)c2)C1,0,0.094335645,21351 -58063,CC1=NN=C(c2ccccc2)C(c2c[nH]c3ccccc23)N1O,0,0.58950996,2215 -58078,COc1ccc(OC)c(C(=O)c2coc3ccc(OC(C)=O)cc23)c1,1,0.50903755,3353 -58104,O=C(CSCc1ccc(Cl)cc1)NCc1ccccn1,0,0.16620544,16493 -58123,C=CCNC(=O)CC(=O)N/N=C/c1cccc(C)c1,0,0.10317516,20836 -58141,CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCCC)c(OC)c1,0,0.14858282,17737 -58142,CC(C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.19606361,14340 -58143,CCCCCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.40322703,5524 -58163,COc1ccc(/C=N/NC(=O)CC2N=C(Cc3ccccc3)NNC2=O)cc1OC,0,0.38070813,6082 -58172,C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1,0,0.4033325,5521 -58174,Cc1cccc(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.3022786,8713 -58187,Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1,1,0.52513474,3101 -58190,Brc1ccccc1-c1csnn1,0,0.28435636,9431 -58202,Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])n1,1,0.34444156,7117 -58204,CCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.6767776,1246 -58206,COC(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.22877963,12304 -58236,CN(C)Cc1ccc(F)cc1Sc1ccc(Cl)cc1Cl,0,0.6013072,2056 -58263,O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC1,0,0.1752676,15849 -58309,CN1CCN(NC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.21285921,13268 -58341,C#CCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.2511629,11019 -58349,Cc1ccc(C(=O)N/N=C2\CCSC2)cc1[N+](=O)[O-],0,0.16962706,16267 -58369,CC1CC2=C(C(=O)O1)C(c1ccccc1)Nc1ccccc1N2,0,0.6509592,1479 -58371,CC1(C)CC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.27328146,9954 -58380,Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C,0,0.3652951,6463 -58403,CCOC(=O)C(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.052413706,22886 -58428,CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1,0,0.1677864,16380 -58453,CC(=O)Nc1ccc(S(C)(=O)=O)c(C)c1,0,0.1941533,14482 -58463,COc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc([N+](=O)[O-])n2)(C4)C3)cc(OC)c1,0,0.19748046,14231 -58470,O=C(N/N=C\c1ccc(Br)cc1)c1ccc(Cn2cccn2)o1,0,0.50756127,3383 -58486,Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1,0,0.3829546,6022 -58507,CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,0,0.17309824,15986 -58525,Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1,0,0.24297892,11450 -58527,CCOC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O,0,0.25501907,10839 -58536,C=CCOc1c(Br)cc(/C=N/NC(N)=O)cc1OC,0,0.3130257,8246 -58557,CCOC(=O)C(=Nc1ccc(Cl)cc1)NO,0,0.25689977,10756 -58599,CC(C)c1ccc(C2N3CCCN23)cc1,0,0.26716575,10256 -58615,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.39246243,5808 -58662,CCOC(=O)CSC1=N/C(=C\c2ccc(OC)c(OC)c2)C(=O)N1C,0,0.40850002,5379 -58666,COc1cc(CNC2CCCCC2OC)cc(OC)c1OC,0,0.28994262,9191 -58678,CC(=O)Nc1c(Cl)cc([N+](=O)[O-])c2ccccc12,0,0.3771256,6165 -58680,Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-],1,0.5696483,2464 -58682,Cn1nnnc1SCCNCc1ccccc1OCc1ccc(Cl)cc1,0,0.5714722,2440 -58712,Nc1ncc(Br)cc1N=Cc1ccccc1,0,0.5658212,2501 -58741,COc1ccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)cc1,0,0.81978923,290 -58747,S=C(NCc1ccccn1)Nc1ccccc1,0,0.17728871,15709 -58827,COCn1ccnc1C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1,0,0.4934271,3623 -58833,O=C(NCc1ccccc1)c1ccccc1CO,0,0.23833726,11727 -58865,CC(=O)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O,0,0.33157974,7544 -58886,Oc1ccc(/C=C/c2ccnc3ccccc23)cc1,1,0.88146824,94 -58908,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.14545266,17947 -58936,Cc1ccnc(NC(=O)COc2c(C)cc(C)cc2[N+](=O)[O-])c1,0,0.3115897,8306 -58954,COc1ccc(C)cc1NC(=O)c1ccc(OC(F)F)cc1,0,0.33596823,7389 -58974,Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.115887314,20025 -58975,NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl,0,0.30946866,8401 -58999,Cc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1,0,0.23858781,11714 -59013,Cc1ccc(NC(=O)CCSc2ccccn2)cc1,0,0.20272423,13916 -59022,Cc1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.2889884,9248 -59033,CCOC(=O)c1csc(NNC=O)n1,0,0.33681923,7361 -59080,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCCOC,0,0.2077621,13563 -59082,O=C(O)CSCCOc1ccc(OCCSCC(=O)O)cc1,0,0.19843431,14171 -59103,NC(=O)c1cccnc1Nc1ccccc1Cl,0,0.286206,9360 -59119,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1ccccc1)CCC3,0,0.38136742,6059 -59122,COc1nc(Cl)cn(-c2ccc(C)cc2)c1=O,0,0.35016987,6906 -59129,C/C(=N\NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(C)o1,0,0.36235845,6538 -59152,Cc1ccc(-c2[nH]nc3c2C(C)C(C#N)=C(N)O3)cc1,0,0.36882022,6364 -59172,COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.24745262,11201 -59173,COc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.22329454,12630 -59175,CCCCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1Br,0,0.10706879,20594 -59196,O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.18890373,14855 -59208,CC(=O)NC1=NN(C(C)=O)C(c2cccc([N+](=O)[O-])c2)S1,0,0.25124708,11016 -59223,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.20218185,13956 -59234,O=C(NN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12,0,0.799619,391 -59236,CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12,0,0.4964014,3575 -59238,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1,0,0.22675125,12428 -59257,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.18637913,15031 -59258,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,0,0.066633485,22575 -59274,Cc1ccc(S(=O)(=O)/N=S(\C)C(C)C)cc1,0,0.19283661,14565 -59281,CCc1ccc(OCC(=O)N/N=C\c2ccco2)c([N+](=O)[O-])c1,0,0.26977924,10139 -59322,Cc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.5164786,3238 -59325,CNC(=S)Nc1ccc(C)cc1,0,0.24075839,11590 -59329,COc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)c1,0,0.21596539,13080 -59335,C=CC12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC,0,0.26198962,10518 -59383,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2C)c1,0,0.5445233,2811 -59389,CC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1,0,0.23173404,12128 -59393,CNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.20946251,13466 -59396,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccccc1,0,0.12646548,19290 -59409,Cc1ccc(C=Nc2ccccc2C(N)=O)s1,1,0.5310218,3002 -59423,Cc1ccc(NC(=O)COc2cccc3ccc(C)nc23)c(Br)c1,0,0.4715042,4036 -59426,COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.41903672,5169 -59428,Fc1ccc(/C=N/Nc2ccccn2)cc1,0,0.21674947,13035 -59433,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)cc1C,0,0.15186115,17504 -59459,CC(=O)Nc1nc(C(F)(F)F)cs1,0,0.28500625,9412 -59469,CCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1,0,0.20219941,13955 -59474,O=C(CSc1ccccn1)N1CCOCC1,0,0.055189162,22824 -59492,Cc1c(Cl)c(=O)oc2cc(OC(C)C)ccc12,0,0.5319093,2991 -59511,COc1ccc(NC(=S)N2CCCC(CO)C2)c(OC)c1,0,0.111367404,20316 -59512,CCC(=O)N/N=C(\C)CC(=O)Nc1cc(Cl)ccc1C,0,0.123754635,19477 -59540,CCOc1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.49342895,3622 -59554,O=C(O)CSc1ncccc1C(=O)O,1,0.06738009,22543 -59566,Cc1nn(C)c(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-],0,0.47414047,3986 -59572,C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc(N)c1,0,0.52184874,3153 -59575,C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F,0,0.70763737,1005 -59576,Nc1ncnc(N2CCOCC2)c1N,0,0.24227704,11491 -59581,Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)cc1,0,0.52679116,3077 -59591,CC(C)NS(=O)(=O)c1ccc2c(c1)NCC2,0,0.14735073,17827 -59594,Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(O)c2)cc1OCC(N)=O,0,0.30437204,8618 -59597,Cc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.2707597,10084 -59635,Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1NS(C)(=O)=O,0,0.12197473,19603 -59648,CCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.4945043,3602 -59656,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.08829207,21682 -59660,Clc1ccc(CNC23CN4CN(CN(C4)C2)C3)c(Cl)c1,0,0.34956595,6925 -59681,Cc1ccc(O)c(NC(=S)NC(=O)CC(C)C)c1,0,0.27766111,9744 -59688,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.21525434,13124 -59691,N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,0,0.33465794,7432 -59750,CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12,0,0.25184605,10984 -59751,Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1,1,0.7133369,966 -59752,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)SC1=Nc1ccc(OC)cc1,0,0.798074,400 -59779,CCn1nc(C(=O)NCc2ccco2)c(Cl)c1Cl,0,0.23347326,12018 -59787,Oc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.35758674,6682 -59824,CCCNc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1,0,0.32605812,7731 -59844,CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O,0,0.35409144,6796 -59850,CC1CCN(CCCCOc2cccc(Br)c2)CC1,0,0.4687364,4094 -59851,O=C(COc1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.18073082,15473 -59879,Clc1cc(Br)ccc1OCCCn1ccnc1,0,0.3260508,7732 -59882,O=c1c2ccccc2cnn1CCOc1ccccc1,0,0.30959952,8398 -59887,Cc1ccc(C(C)(C)C)c(OCCN2CCCC2)c1,0,0.25603276,10789 -59901,Cc1cc(OCCn2cnc3ccccc3c2=O)cc(C(C)C)c1,0,0.57905334,2342 -59908,Brc1ccc(C2N3CCCN23)cc1,0,0.2787779,9694 -59923,Cc1cc(OCCN2CCCC2)cc(C(C)C)c1,0,0.25283784,10942 -59930,C=CCc1ccccc1OCCNCCCOC,0,0.15005799,17636 -59942,COCCCNCCOCCOc1ccc(Cl)cc1C(C)(C)C,1,0.36342537,6511 -59965,Cc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.3222294,7896 -59966,CCOc1ccc(OCCOCCNCCOC)cc1,0,0.2551974,10829 -59971,C=CCc1cc(Cl)ccc1OCCCNC(C)C,0,0.1990134,14132 -59976,OCCNCCOc1ccc(Cl)c(Cl)c1,0,0.34815055,6983 -59987,CCC(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1,0,0.32080844,7941 -59988,C=CCc1cc(C)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC,0,0.12832382,19175 -59993,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1[N+](=O)[O-],0,0.18903388,14844 -60009,Clc1cc(Br)ccc1OCCN1CCOCC1,0,0.30009326,8787 -60037,CCCN(CCC)C(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.20116548,14017 -60045,N/C(=N\OC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.22863811,12311 -60062,C=CCNC(=S)Nc1cc(Cl)ccc1OC,0,0.23656675,11832 -60075,COc1ccc(NC(=S)NC2CCCCCC2)c(OC)c1,0,0.22407252,12582 -60100,COc1ccc(OCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.16423771,16652 -60103,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.13133033,18949 -60104,CCOC(=O)Cc1csc(NC(=S)NC(=O)CC(C)C)n1,0,0.15856461,17061 -60119,Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1Cl,0,0.15980643,16959 -60131,CC(C)CNC(=O)C(=O)Nc1ccc(N(C)C)cc1,0,0.18186283,15398 -60135,CCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1,1,0.29578534,8951 -60137,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCCO,0,0.13909219,18400 -60158,O=C(NC(=S)NCc1cccnc1)c1ccccc1,0,0.14394873,18064 -60161,COc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.21385749,13207 -60197,COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.19533171,14390 -60199,CCN(CC)CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1,0,0.12353904,19497 -60208,O=C(NCCC1=CCCCC1)c1ccc(F)cc1,0,0.17841531,15649 -60215,Cc1nnnn1CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.09115261,21519 -60224,COc1ccc(OCCCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.18587472,15072 -60239,Cc1ccc(-c2onc3ccc(Cl)cc23)cc1,0,0.66285753,1371 -60280,O=C(CNC(=S)NC(=O)c1ccc(F)cc1)c1ccccc1,0,0.26847813,10196 -60287,COc1ccc(NC(=S)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.5093188,3348 -60316,CCC12CN(C(=O)c3ccc(C)cc3)CC(CC)(CN(C(=O)c3ccc(C)cc3)C1)C2=O,0,0.313581,8228 -60327,COc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.149874,17647 -60348,CCOC(=O)CSC(=S)NC(=O)c1ccc(OC)cc1,0,0.23695308,11807 -60350,Fc1ccccc1NC(=S)N1CCCCC1,0,0.15812941,17099 -60383,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSCc1ccco1,0,0.1838717,15238 -60384,O=Cc1cn(CCCOc2ccccc2)c2ccccc12,0,0.6430186,1578 -60420,CCNC(=O)COc1ccc(CC)cc1,0,0.15562013,17262 -60436,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cc1,0,0.21712737,13008 -60437,S=C(NCCc1ccccc1)Nc1ccccn1,0,0.1838389,15241 -60447,Cc1cc2c(cc1C)C(c1cc(Br)ccc1F)CC(=O)N2,1,0.7638608,629 -60494,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1,0,0.23657018,11831 -60528,COc1cccc(NC(=S)N2CCCC2)c1,0,0.16003609,16933 -60537,Cc1cc(NC(=O)/C=C/c2ccc(Br)cc2)no1,0,0.61532944,1892 -60548,CCOc1ccc(C(C)NC(=O)C2CCC2)cc1,0,0.19044164,14734 -60589,Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.23211697,12103 -60596,O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1,0,0.44043094,4692 -60607,COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.2001835,14065 -60617,CCOC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1,0,0.32892185,7643 -60619,CCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.18459831,15182 -60632,Cc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1,0,0.5767579,2370 -60633,CN(CCOC(=O)c1ccccc1)Cc1ccccc1,0,0.34165472,7201 -60648,CC(NCCOCCOc1ccccc1)c1ccccc1,0,0.2958119,8949 -60654,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccccn1,0,0.33829686,7321 -60662,COCCCNC(=S)NC(=O)c1ccc(C)cc1,0,0.18752956,14958 -60670,COC(=O)c1cn(C(=O)c2ccc(C)c(C)c2)c2ccccc12,0,0.39665592,5711 -60690,Cc1cc(Cl)ccc1NC(=S)N1CCOCC1,0,0.12777436,19216 -60703,Cc1cc(OCCOCCN(C)C)ccc1Cl,0,0.25327784,10916 -60759,O=C(COc1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.24373092,11404 -60760,COc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,0,0.58903223,2223 -60762,CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1542784,17344 -60776,Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C,0,0.39866528,5661 -60782,COc1ccc(CNC(=O)CSc2nc3ccc(N)cc3s2)cc1,0,0.5534174,2670 -60798,CC(NC(=O)CCSCCC(=O)NC(C)c1ccccc1)c1ccccc1,0,0.1665502,16466 -60816,COc1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,0,0.55105335,2712 -60825,O=C(Nc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,1,0.26018342,10612 -60827,O=CN1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.19309033,14544 -60860,CC1(C)CC(NC(=O)Cc2ccccc2[N+](=O)[O-])CC(C)(C)N1,0,0.09467497,21330 -60873,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)C(Cl)(Cl)Cl,0,0.18309465,15300 -60875,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.22962837,12255 -60883,O=C(/C=C/c1ccc(F)cc1)NCc1cccs1,0,0.12462482,19411 -60888,COc1ccc(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.16568658,16540 -60901,Cc1ccc(/C=C/C(=O)NCc2ccco2)o1,0,0.11987271,19742 -60903,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)c1ccc(F)cc1,0,0.4452718,4578 -60907,COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,1,0.61345345,1910 -60911,CCC(C(=O)Nc1ccccc1)c1ccccc1,0,0.27434054,9901 -60914,COC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.09388099,21372 -60918,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.17949545,15561 -60929,CCN1CN(Cc2ccccc2)CNC1=S,0,0.22148177,12736 -60939,COC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.105500676,20708 -60942,C=CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(C)(=O)=O,0,0.23001343,12229 -60945,COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.23366912,12004 -60951,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.18447287,15192 -60965,CN(C)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.17773083,15689 -60979,O=C(CSc1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.10637407,20655 -61041,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,1,0.859507,142 -61063,O=C(Nc1ncccc1Cl)c1ccccc1F,0,0.2085229,13522 -61075,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)c1,0,0.21789992,12960 -61076,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCC1CCCO1,0,0.112615794,20227 -61117,COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC,0,0.15191269,17501 -61122,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)no1,0,0.18510519,15137 -61129,Cc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1,0,0.42508325,5031 -61133,COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1,0,0.30464897,8606 -61142,CCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,0,0.14881633,17724 -61162,Fc1ccc(NC(=S)NCc2cccs2)cc1,0,0.30230433,8711 -61204,CCCCOc1cccc(NC(=O)CSc2nncn2C)c1,0,0.15170738,17519 -61209,CC(=O)Oc1ccc(-c2cccc(C(=O)NCCCO)c2)cc1,0,0.1446493,18006 -61223,Cc1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C,0,0.4803606,3870 -61233,COc1ccc(/C(N)=N/OC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.16625252,16487 -61235,CCOc1ccc2ccccc2c1/C=N\NC(=O)OC,0,0.5463784,2783 -61246,COc1ccc(C)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.12448227,19422 -61258,CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.14020479,18315 -61282,CC(NC(=O)CCCOc1ccc(Cl)cc1)c1ccccc1,0,0.33442217,7442 -61295,COCCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1,0,0.44803125,4522 -61312,CCOc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.5394174,2881 -61315,CCOc1cc(/C=N/O)ccc1OCc1ccccc1F,0,0.47860694,3901 -61331,CCOc1ccc(C(C)NC(=O)c2ccccc2F)cc1,0,0.2651945,10355 -61355,CCOC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.19677694,14284 -61359,COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(OC)c1OC,0,0.59191906,2181 -61365,COc1ccc(/C=C/C(=O)NCCOc2ccccc2OC)cc1,0,0.20749572,13578 -61367,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1,0,0.22202267,12710 -61370,NCCCC[C@H](NC(=O)C1CCNCC1)c1nnc([C@@H](N)CO)o1,0,0.0868748,21753 -61372,C[C@@H]1CC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.29931366,8817 -61373,COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N(C(C)=O)C(C)=O)cc1,0,0.17071687,16187 -61380,C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.037054006,23044 -61386,O=C([C@H](Cc1ccc(O)cc1)n1cc(CCO)nn1)N1CCNCC1,0,0.07494353,22263 -61388,C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)N)nn1,0,0.04346325,22997 -61390,Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1,0,0.18985985,14786 -61405,C[C@@H]1CC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.29931366,8818 -61415,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.34790373,6996 -61420,CC(C)(C)OC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.08662548,21773 -61475,COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1,0,0.22270694,12675 -61491,CN(C)[C@@H](CO)c1nnc([C@H](Cc2ccc(O)cc2)NC(=O)C2CCNCC2)o1,0,0.12450833,19419 -61500,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(OC)cc1,0,0.14747322,17815 -61508,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.257221,10739 -61514,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1,0,0.03283781,23070 -61518,COc1ccc(CNC(=O)C(C)Cc2ccccc2)cc1O,0,0.23306909,12053 -61540,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1,0,0.22271371,12674 -61582,C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.2879916,9291 -61588,COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21,0,0.2733112,9953 -61592,CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1,0,0.036935832,23045 -61599,Brc1ccccc1-n1nnc(-c2cccnc2)n1,0,0.22840542,12326 -61604,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.10637785,20654 -61614,CC(O)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1,0,0.05601436,22808 -61638,O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccc(F)cc2)n1,0,0.28031442,9642 -61655,CCC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1,0,0.04051781,23028 -61682,CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CO)NC(=O)OC(C)(C)C)nn1,0,0.041298825,23023 -61699,COC(=O)[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.32315847,7846 -61703,N[C@@H](Cc1ccc(O)cc1)c1nnc([C@H](CCC(=O)O)NC(=O)C2CCNCC2)o1,0,0.12340548,19511 -61716,O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O,0,0.4733504,4000 -61734,COc1ccc(F)cc1S(=O)(=O)N1CCCCC1,0,0.17936148,15572 -61744,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)[nH][nH]c1=O,1,0.76149327,648 -61806,CCOC(=O)C(=O)/C(C#N)=C/Nc1cc(C)cc(C)c1,0,0.28852284,9267 -61808,CCSc1nnc(COc2ccccc2)n1CC,0,0.18447898,15191 -61819,COc1ccccc1-n1c(SCC(=O)OC(C)C)nc2cccnc21,0,0.33155516,7546 -61841,Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3C)CC2)c1,0,0.26378742,10433 -61856,CS(=O)(=O)NCc1nnc(SCc2ccc(C(F)(F)F)cc2)o1,0,0.21399304,13201 -61859,Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)s1,0,0.19515097,14401 -61864,CCN(CC)Cc1cc(C(=O)O)c(-c2ccccc2)o1,0,0.16557737,16548 -61873,CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1,0,0.12884599,19133 -61930,Cc1cccc(OCC(=O)Nc2ncn[nH]2)c1C,0,0.1494368,17677 -61935,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Cl)c1,0,0.29114872,9147 -62025,Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C,0,0.78049374,504 -62041,CC(C)Cc1nc2c(nnn2Cc2ccccc2F)c(=O)[nH]1,0,0.23925927,11675 -62047,COc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1,0,0.089832686,21602 -62051,Cc1nnc2sc(SCC(=O)Nc3ccc(Cl)cc3)nn2c1=O,0,0.1960694,14339 -62060,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1,0,0.17870662,15630 -62061,COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1OC,0,0.17431629,15913 -62115,O=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2[nH]ncc12,0,0.3303928,7590 -62117,O=c1[nH]c(SCc2cccc(Cl)c2)nc2[nH]ncc12,0,0.48617977,3757 -62122,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.30368423,8649 -62134,Cc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1,0,0.0817435,21991 -62168,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(C)cc1,0,0.21155891,13343 -62184,CCOc1cnc(C(=O)NNC(=O)C(Br)C(C)C)o1,0,0.14832683,17755 -62188,NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1,0,0.30469775,8604 -62195,O=C(CSc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.18315837,15291 -62202,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,0,0.074812904,22270 -62208,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)cc1,0,0.09570074,21261 -62210,Cc1nnc2sc(SCC(=O)Nc3cccc(Cl)c3)nn2c1=O,0,0.18680438,15003 -62229,CCOc1ccccc1NC(=O)NC(=O)N(C)S(C)(=O)=O,0,0.10776921,20552 -62230,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NC(N)=O)S2)cc1,0,0.24548335,11315 -62231,CCOC(=O)c1cc([N+](=O)[O-])sc1N,0,0.2718225,10034 -62263,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCCCCO)C1,0,0.19840156,14173 -62295,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.22401713,12587 -62322,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)ccc21,0,0.36441183,6480 -62327,NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.21486367,13145 -62335,COc1cc(/C=N/NC(=O)Cn2cnc3ccccc3c2=O)ccc1O,0,0.27005652,10128 -62343,COc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)cc1OC,0,0.72800297,855 -62349,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.3843348,5989 -62359,Cc1c(Cl)cccc1NC(=S)NN,0,0.313447,8234 -62363,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1,0,0.72033644,918 -62380,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.093330815,21401 -62383,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13866863,18434 -62411,N#C/C(=C(/O)COC(=O)COc1cccc(Br)c1)c1nc2ccccc2[nH]1,0,0.40052423,5605 -62418,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1,0,0.4077579,5398 -62437,OCCN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,0,0.18329242,15281 -62444,COCCNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.24331142,11432 -62460,N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.8355657,225 -62464,N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.9340904,26 -62471,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2nc1Cl,0,0.59250903,2173 -62508,CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.27536485,9853 -62538,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.5030631,3463 -62540,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.13690762,18546 -62547,CCC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.13066433,18991 -62624,CC(C)CN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO,0,0.3019792,8723 -62632,Cc1ccc(C)c(NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.347495,7012 -62633,COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.2058424,13700 -62642,COc1ccccc1C(=O)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.2852444,9402 -62646,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1,0,0.13314602,18813 -62676,Cc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)s1,0,0.24739371,11205 -62693,CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.24350525,11423 -62742,COc1ccc(-c2ncc(CN3CCN(CCC(C)C)C(CCO)C3)cn2)cc1,0,0.34928182,6939 -62744,Cc1ccc(CN2CCN(Cc3cnc(C)s3)CC2CCO)cc1,0,0.20438978,13803 -62750,Cc1cc(C)c2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.56929827,2468 -62764,COc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)o2)c1,0,0.4016469,5568 -62771,CCOC(=O)CC1(C)N2CC3(C)CN1CC(C)(C2)C3=O,0,0.17966288,15552 -62802,CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.841648,202 -62819,O=C(NCCO)C1COc2ccccc2O1,0,0.14669459,17870 -62827,COc1ccc(CN=Cc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.6127366,1922 -62833,O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1,0,0.17626792,15782 -62846,COCCn1nnnc1C(C(C)C)N1CCSCC1,0,0.1815196,15424 -62863,C=C(C)Cn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S,0,0.24151094,11541 -62865,CC(NCC#Cc1ccccc1)C(O)c1ccccc1,0,0.440371,4693 -62874,COCCN(C(=S)Nc1cccc(C)c1C)C(C)c1ccco1,0,0.3058642,8544 -62885,O=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.40878242,5376 -62886,C=CCc1cccc(CNc2c(C)cc(C)cc2C)c1O,0,0.7143174,955 -62889,CCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O,0,0.22334458,12628 -62891,CCC(CC)c1nnc(NC(=O)c2ccco2)s1,0,0.20476279,13779 -62906,O=C(COC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.17707413,15722 -62910,CS(=O)(=O)N1CCN(CC(=O)NC2CCCCC2)CC1,0,0.118435144,19848 -62924,CC(C)/C=N\N=C(\N)N[N+](=O)[O-],0,0.3540504,6797 -62930,Nc1nc(F)cc(N2CCCCCC2)n1,0,0.3192994,8001 -62933,COc1ccc(NC(=O)COc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.17769922,15693 -62968,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.10462558,20754 -62989,CN1CCC(OC(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.28725553,9329 -63044,Cc1ccc(C(=O)c2cc(Br)ccc2N)cc1,0,0.48046657,3866 -63090,Fc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.22938044,12271 -63100,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1,0,0.29005212,9188 -63116,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-],0,0.15380011,17379 -63128,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1OC,0,0.14564784,17931 -63139,COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.29929584,8821 -63140,CN1CCC(OC(=O)Cc2ccccc2)CC1,0,0.16955945,16271 -63141,O=C(NCCN1CCCC1)c1ccccc1Cl,0,0.1696457,16264 -63162,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.113149345,20193 -63172,CCC(C)(C)n1nnnc1C(c1ccc(O)cc1)N1CCc2ccccc2C1,0,0.49051952,3670 -63206,Cc1ccc(OC(C)C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.4285522,4958 -63209,CC(Cl)C(=O)NNC(=O)CNS(=O)(=O)c1ccccc1,0,0.0958852,21251 -63210,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.2221245,12703 -63245,COc1cccc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.49708813,3561 -63248,CCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1,0,0.07733495,22176 -63251,FC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,1,0.60856587,1973 -63255,CCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1,0,0.3111836,8320 -63273,CN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.18284757,15317 -63280,Cc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C,0,0.08420915,21880 -63285,N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1,0,0.30385086,8643 -63295,Cc1cccc(C(=O)NC(=O)Nc2c(C)cc(C)nc2C)c1,0,0.3278647,7674 -63296,Cc1cc2c(c(SCC#N)n1)C(=O)OC2,0,0.3691874,6349 -63298,O=[N+]([O-])c1ccc(COc2cccnc2)cc1,0,0.25172108,10995 -63318,O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O,0,0.10136781,20937 -63319,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(C)c2)n1,0,0.13143289,18941 -63323,NS(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1,0,0.48832592,3709 -63331,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1ccccc1[N+](=O)[O-],0,0.7991656,393 -63340,Cc1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1,0,0.67762595,1237 -63356,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.2726003,9982 -63357,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.10966573,20427 -63385,CCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.10814643,20524 -63386,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)c2csnn2)cc1,0,0.090177506,21579 -63420,O=Nc1c(O)[nH]c2ccc(F)cc12,0,0.3992716,5641 -63442,CCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccco1,0,0.085939996,21799 -63444,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15593417,17236 -63455,COc1ccc(N2C(=O)C3C(c4ccc(C(=O)O)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)c([N+](=O)[O-])c1,0,0.18800166,14922 -63457,N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1,0,0.4479486,4528 -63487,Nc1ccc(C(=O)N(CCO)CCO)cc1,0,0.16446526,16633 -63511,CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1,0,0.5457543,2798 -63539,COc1ccc(C(=O)C2CCCN(Cc3cn[nH]c3-c3ccc(F)cc3)C2)cc1OC,0,0.44528177,4577 -63601,CCCNC(=S)N1CC2(C)CN(C(=O)C(=O)OC)CC(C)(C1)C2=O,0,0.117652364,19906 -63643,CSc1cccc(CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.36933577,6346 -63692,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1,1,0.912915,52 -63703,CN(C)CC(C)(C)CNC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.1488356,17723 -63706,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3cccc(C)c3n2)c1OC,0,0.12737168,19238 -63725,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2OC)c1,0,0.236533,11834 -63729,COc1cccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)c1,0,0.75904,660 -63730,COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(F)cc3F)no2)c1,0,0.41813952,5186 -63748,Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O,0,0.63802356,1621 -63760,CSc1nsc2nc(=O)c(/C=C3\C(C)=Nc4ccc(C)cc43)c(N)n12,1,0.8021677,375 -63787,Cc1ccc(C(=O)NC(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1,0,0.26453543,10398 -63791,COc1cccc(-c2noc(C3CCCN(C(=O)CC(C)(C)C)C3)n2)c1,1,0.19490366,14418 -63804,CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1,0,0.24408966,11390 -63826,NC(=O)NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1,0,0.4743383,3982 -63827,CCN(CC)CCCNc1nc(C)cc(COC)c1C#N,0,0.35064045,6891 -63831,Nn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccnc1,0,0.3144548,8185 -63839,CCOc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1,0,0.4102489,5349 -63842,O=C(Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1,0,0.23364267,12010 -63874,O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1,0,0.64557654,1551 -63879,C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1,0,0.35661703,6715 -63896,COc1cc(NC(=S)NCc2ccco2)c(OC)cc1Cl,0,0.42692584,4988 -63955,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1c[nH]c2ccccc12,0,0.114007875,20145 -63976,COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)cc1,0,0.24640743,11258 -63977,COc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)cc1,0,0.27324903,9955 -63997,N/C(=N/OC(=O)c1ccccc1Cl)c1nonc1N,0,0.22951591,12265 -64006,CCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.40697938,5415 -64020,Cc1cc(C)c2ccc(Cl)cc2n1,0,0.48815808,3712 -64055,Cc1ccc2[nH]c3c(c2c1)CCNC3=O,0,0.44781703,4530 -64141,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1,0,0.1261503,19309 -64161,Cc1[nH]c2ccccc2c1/C=N/NC(=S)NC(C)C,0,0.5928697,2169 -64180,CC(C)Oc1cccc(C(=O)C2CCCN(S(=O)(=O)C(C)C)C2)c1,0,0.17250365,16036 -64224,CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.077446096,22171 -64232,O=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O,0,0.13160875,18922 -64239,COc1ccc(OC)c(/C=N\NC(=O)CC(=O)NCCc2ccccc2)c1,0,0.19136977,14663 -64303,O=c1[nH]c2cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c2[nH]1,0,0.18798465,14923 -64307,COc1ccccc1C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.28606707,9366 -64313,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.26425418,10409 -64321,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1O,0,0.6006506,2065 -64338,OCCSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.74330705,765 -64372,COCc1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.14847352,17746 -64377,CC(C)=CCN1CCN(Cc2cnc(C)s2)CC1CCO,0,0.17958404,15557 -64380,CN(Cc1ccno1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.08053004,22052 -64390,CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1,0,0.55397165,2665 -64406,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24630693,11265 -64432,COC(=O)c1sccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.2677746,10227 -64446,COc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.29729792,8894 -64515,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sccc32)cc1OC,0,0.16751242,16400 -64516,Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C,0,0.044050947,22992 -64522,O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)NC1CCCCC1,1,0.1994536,14109 -64586,Cc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.340301,7247 -64607,NC(=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.34270218,7172 -64622,Clc1cccc(Cl)c1COc1ccccc1CNn1cnnc1,0,0.46389532,4208 -64624,CN(C)C(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.19638522,14309 -64636,COc1ccccc1NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.3900087,5848 -64666,COc1cccc(-c2noc(-c3ccoc3C)n2)c1,0,0.25531775,10825 -64669,OC1/C(=C/c2ccc(Cl)cc2Cl)N2CCC1CC2,0,0.62840635,1740 -64675,CSc1ccccc1C(=O)NCc1ccccc1C,0,0.18196224,15388 -64678,COc1cccc(OC(=O)N2CCOCC2)c1,0,0.08776381,21715 -64682,COC(=O)c1ccccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.19598877,14345 -64699,COC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.21547493,13110 -64702,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.3116001,8305 -64727,OCCN(CCO)c1ccc2ccccc2c1,0,0.43436986,4821 -64748,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(O)c2)CC1,0,0.43389162,4838 -64755,COC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC,0,0.23209488,12106 -64785,Cc1ccsc1C(=O)C1CCCN(Cc2ccc(O)cc2)C1,0,0.2723374,10006 -64796,CC(C)Oc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.4878715,3720 -64812,O=C(Nc1ccccc1F)c1ccn[nH]1,0,0.13403258,18751 -64813,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccn[nH]1,0,0.16204873,16804 -64823,CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.26926926,10157 -64824,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1,0,0.1942118,14478 -64838,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(Cl)cc1)C2,0,0.1990867,14128 -64844,CN(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.15650508,17201 -64850,COc1ccccc1NC(=S)N(Cc1ccc(C)cc1)Cc1cccnc1,0,0.35896417,6643 -64852,Cc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2cccnc2)c(C)c1,0,0.2884467,9270 -64875,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.3137359,8222 -64884,Cc1sc2nc(-c3ccccc3)oc(=O)c2c1C,0,0.5254914,3094 -64901,CCOc1ccccc1NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.07489006,22265 -64941,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)c(OC)c1,0,0.2023623,13943 -64944,C=CCn1c(Oc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.38315907,6014 -64956,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)c1,0,0.25106564,11026 -64994,CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.50479907,3430 -65002,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1ccc2c(c1)OCCO2,0,0.38094,6076 -65003,Cc1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-],0,0.6426436,1586 -65010,CC(C)c1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-],0,0.26708743,10260 -65013,CC(C)c1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.3260785,7728 -65027,Cc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)c(C)c1,0,0.3538097,6806 -65032,NS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.104743585,20751 -65050,CSc1cccc(NC(=S)N(C(C)C)C(C)c2ccccn2)c1,0,0.28972638,9199 -65064,Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccccc3Cl)CC2)cc1,0,0.22367994,12610 -65099,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.26799825,10221 -65104,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccn2)cc1,0,0.30341145,8670 -65109,Cc1cccc(C2=N/C(=C\c3cccs3)C(=O)O2)c1,0,0.5719072,2437 -65110,CCn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.41801965,5189 -65117,CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.39409623,5768 -65124,Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1-c1ccccc1,0,0.541743,2846 -65133,c1ccc(-n2nnnc2Cc2nnnn2-c2ccccc2)cc1,0,0.4059559,5440 -65148,COc1cc(C(=O)NNC(=O)c2cc(C)[nH]n2)cc(OC)c1OC,0,0.20747161,13581 -65172,O=C(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2,0,0.26975948,10141 -65180,CC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.10645008,20644 -65181,Cc1cc(=S)c2cccc(C)c2[nH]1,0,0.34034935,7245 -65182,CCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.23227763,12094 -65188,CNc1nnc(-c2ccc(OC)cc2)s1,0,0.26704457,10261 -65192,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc21,0,0.7713632,559 -65195,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1C,0,0.5462701,2786 -65221,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4ncc(Cl)c4C)C3SC2)s1,0,0.4685516,4103 -65244,COCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.22011738,12823 -65264,O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.14640936,17888 -65267,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4cc(OC)ccc4OC)c(=S)[nH]c3c2)CC1,0,0.2022553,13952 -65275,CC(=O)c1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.27859986,9708 -65278,Cc1cc(NC(=O)c2cccc(F)c2)n(Cc2ccc(F)cc2)n1,0,0.4439207,4614 -65295,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO,1,0.46776617,4125 -65321,Cc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1Cl,0,0.7017868,1057 -65338,COc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1,0,0.7837718,482 -65340,CC(C)CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.12277579,19539 -65358,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccccc2F)cc1,0,0.25487444,10844 -65370,CC1CCC(N2CCNCC2)CC1,0,0.16139545,16846 -65387,CC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C,0,0.45207176,4438 -65390,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.15327731,17400 -65400,OCC1(Cc2ccccc2)CCCN(Cc2ccn[nH]2)C1,0,0.15668704,17191 -65405,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.1928674,14564 -65430,Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccccc1,0,0.5025142,3466 -65516,Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)c(C)cc3n2)cc1C,0,0.74186105,774 -65546,CCCCc1ccc(NC(=S)NCCO)cc1,0,0.25944853,10644 -65559,CC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C,0,0.3377388,7336 -65566,Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.1433794,18107 -65578,COc1ccc(Cl)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,0,0.18889776,14856 -65584,COc1ccc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)c(OC)c1,0,0.16791041,16374 -65589,O=C(CO)N/N=C/c1c2ccccc2cc2ccccc12,0,0.6191899,1838 -65593,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.11478848,20088 -65628,COC(=O)c1cc(C)sc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.45448467,4398 -65717,CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.18614756,15049 -65759,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)C3CC3)CC2)cc1Cl,0,0.11475336,20090 -65762,Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.4038719,5510 -65764,O=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.46019804,4272 -65765,O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.25544775,10820 -65784,Cc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1,0,0.62905055,1732 -65793,Nc1cc(=O)[nH]c(SCCOc2ccccc2)n1,0,0.21879876,12903 -65794,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccncc1,0,0.2587828,10677 -65795,Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3O)c(=O)c2c1C,0,0.6484576,1509 -65809,NS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1,0,0.57066524,2450 -65815,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1,0,0.17123683,16141 -65817,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.0930223,21421 -65819,Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1ncc(Cl)c(Cl)c1=O,1,0.8399033,209 -65832,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.40569463,5448 -65846,C=CCOCCN(C)C1=NS(=O)(=O)c2ccccc21,0,0.22081178,12776 -65860,Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1,0,0.25280213,10943 -65868,CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc2nccnc2c1,0,0.33173496,7536 -65872,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccco3)C2)c1,0,0.5015576,3483 -65877,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(C(=O)O)c1,0,0.6776032,1239 -65887,Cc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.24730213,11217 -65899,CCCCCC1(C(=O)OCC)CC(CSC(=N)N)OC1=O,0,0.100783624,20964 -65923,COC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.17212486,16070 -65941,O=C(CCc1nnc(-c2ccccc2)o1)NCc1c(F)cccc1F,0,0.09408226,21360 -65950,Cc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.6034255,2031 -65972,O=C(CSc1nncc(=O)[nH]1)NCc1ccccc1,0,0.10015872,21005 -66007,O=C(O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.5989568,2105 -66010,COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1,0,0.15669754,17190 -66011,Cc1ccc(N(C(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1,0,0.14299174,18132 -66057,COc1ccc2nc(C)cc(SCC(=O)OC(C)C)c2c1,0,0.47656295,3938 -66078,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ocnc2C)C1,0,0.14204116,18191 -66110,COCCN(C(=S)Nc1ccc(C)c(C)c1)C(C)c1ccco1,0,0.41254154,5293 -66111,CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(OC)cc1,1,0.7675208,588 -66114,O=C1NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)N1,0,0.5832666,2292 -66132,COc1ccc(NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.475771,3953 -66146,CCOC(=O)N/N=C(\C)c1ccc(-n2cnnn2)cc1,0,0.17256927,16025 -66159,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,0,0.16691907,16444 -66161,CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1,0,0.36273104,6526 -66162,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,0,0.681469,1204 -66181,Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.4351088,4812 -66204,CSc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1,0,0.434087,4832 -66224,COc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.25560996,10809 -66225,CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1,1,0.4658858,4157 -66234,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.18441226,15198 -66235,Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1C,0,0.55904025,2600 -66276,Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1,0,0.3178264,8056 -66293,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)N1CCOCC1,0,0.08987243,21601 -66302,Cn1ncc(Br)c1C(=O)O,0,0.106354214,20658 -66320,Cc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1F,0,0.19670697,14292 -66322,CC(C)C(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.13294858,18830 -66334,Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)cccc1C(=O)O,0,0.30615804,8531 -66346,CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.15387997,17374 -66424,COCCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.078446686,22124 -66442,COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)c(OC)c1,0,0.09178796,21482 -66483,COCCNC(=O)C(NC(=O)C1CCCCC1)C(C)C,0,0.096269995,21219 -66502,CC(=O)c1ccc(N2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1,0,0.19770898,14217 -66509,Cc1cc(C)nc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.4079164,5391 -66521,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1,0,0.3401643,7254 -66535,CCOC(=O)NN1C(=O)c2ccccc2NC1C,0,0.2097516,13445 -66540,CCOC(=O)NN1C(=O)c2ccccc2NC1(C)C,0,0.18237303,15360 -66551,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1,0,0.30932754,8410 -66552,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1,0,0.36261538,6529 -66561,COc1cc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c(OC)cc1Cl,0,0.30847183,8450 -66567,O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1,0,0.15274148,17439 -66589,C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(C)cc1Br,0,0.2183405,12934 -66628,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NCc1ccco1,0,0.15273762,17440 -66662,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c(OC)c1,0,0.2895045,9227 -66675,CC(=O)Nc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)cc1,0,0.19058779,14723 -66754,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Cl)n2)n1,0,0.42122328,5109 -66763,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2F)C1,0,0.27797198,9730 -66787,COc1ccc(CC(=O)Nc2cc(C)ccc2O)cc1OC,0,0.27398613,9919 -66791,COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1,0,0.79134864,443 -66797,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)Cc1nccn1C,0,0.35835987,6667 -66824,CCC(=O)c1c(NC)cc(C)oc1=O,0,0.18913534,14834 -66850,COC(=O)Cn1cc([N+](=O)[O-])nc1C,0,0.17902154,15606 -66863,O=C1C(Nc2ccccc2)=C2CCCC=C2N1c1ccccc1,0,0.75661284,677 -66910,Cc1[nH]nc(SCC(=O)NCC(C)C)c1[N+](=O)[O-],0,0.17107955,16155 -66915,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)no1,0,0.14257573,18160 -66941,CC(=O)Nc1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.24862775,11138 -66952,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.24864417,11136 -66975,CCCC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O,0,0.18047605,15487 -66984,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(CC(C)C)on2)c1C,0,0.47255248,4016 -66987,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1noc2c1CCCC2,1,0.20616196,13669 -67029,COc1ccc2c(c1)CCc1c(C(=O)N(C)c3ccccc3)noc1-2,0,0.4539966,4405 -67051,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1,0,0.36950952,6340 -67072,Cc1ccc(S(=O)(=O)c2nnn(-c3cccc(F)c3)c2N)cc1,0,0.3437023,7141 -67073,COc1ccc(S(=O)(=O)c2nnn(-c3cccc(OC)c3)c2N)cc1,0,0.33848163,7320 -67093,COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.26517993,10357 -67107,CCn1cc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)OC)c(C)n1,0,0.62433213,1780 -67135,CSc1ccccc1NC(=O)C1C2CCC(C2)C1C(=O)O,0,0.17859933,15636 -67156,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1F,0,0.1047264,20752 -67178,COCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1,0,0.28581586,9379 -67181,CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1F,0,0.09827604,21108 -67182,O=C(O)c1ccc(CNCc2ccccc2F)cc1,0,0.2099233,13434 -67185,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16028756,16918 -67187,CC(=O)N1C(=O)N(C(C)=O)C2C1N(C)C(=O)N2C(C)=O,0,0.1278945,19207 -67215,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1,0,0.28154385,9576 -67217,O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1Cl,0,0.38962805,5862 -67222,CN(c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.10819689,20521 -67256,CCOC(=O)c1ccccc1OC(=O)CS(=O)c1ccccc1[N+](=O)[O-],0,0.33064377,7579 -67269,CC1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1,0,0.34473678,7108 -67274,CCC(C)(C)NC(=O)Cc1ccc(F)cc1,0,0.15678984,17184 -67279,CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,0,0.20557994,13722 -67301,CCOC(=O)Cc1c(Cl)c2ccccc2[nH]c1=O,0,0.3562662,6726 -67303,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.2089183,13500 -67317,NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.36140895,6562 -67335,Cc1c(NC(=O)c2cccs2)cccc1[N+](=O)[O-],0,0.27652422,9798 -67350,Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.34789762,6997 -67366,Cc1nc2ccccc2n1C(=O)N(C)C,0,0.181799,15404 -67394,COc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1,0,0.10591459,20685 -67438,O=C(Oc1cccc([N+](=O)[O-])c1)N1CCCCC1,0,0.13107227,18970 -67448,COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.39256957,5806 -67450,CCOC(CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC,0,0.24736236,11209 -67488,Cc1ncc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.181813,15402 -67501,CCOc1ccccc1CN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.42184508,5093 -67543,Cc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1,0,0.11970155,19756 -67572,CCOC(=O)C1(CCOC)CCN(C(C)CCc2ccc(OC)cc2)CC1,0,0.21057443,13403 -67577,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccc(OCC)c(CO)c2)C1,0,0.40186447,5564 -67591,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3Cl)sc2n1,0,0.7753891,536 -67612,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)cc2)cc1,0,0.18244486,15353 -67618,C=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1,0,0.19269215,14572 -67634,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1OC,0,0.20929714,13477 -67645,Cc1cc(-c2nnc(CCC(=O)NCc3ccc(F)c(F)c3)o2)no1,0,0.06650769,22580 -67649,O=C(CCC1CCCN(C(=O)c2ccco2)C1)NCc1ccccc1F,0,0.09876228,21084 -67658,COc1ccc(CC2(CO)CCN(C(C)Cc3ccc(Cl)cc3)CC2)cc1,0,0.63180935,1696 -67669,CC(C)CCN1CCN(Cc2cccs2)CC1CCO,0,0.27613312,9818 -67682,COc1ccc(CC2(CO)CCN(Cc3cnn(-c4ccccc4OC)c3)CC2)cc1,0,0.5968277,2127 -67693,Cc1cccc(C(=O)Nc2nnc(-c3cccnc3)o2)c1,0,0.15892653,17034 -67697,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cccc(C(C)=O)c2)C1,0,0.27639598,9803 -67727,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1,0,0.25960976,10640 -67728,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccccc1F,0,0.36167824,6552 -67741,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1,0,0.12518208,19380 -67749,Cc1cccc(C(=O)NC2C(=O)NNC2c2ccc(Cl)cc2)c1,0,0.34384874,7136 -67756,NS(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1,0,0.19837055,14174 -67788,Cc1cccc(-n2cc(CNCCN3CCOC3=O)c(-c3cccc(F)c3)n2)c1,0,0.43747684,4756 -67793,CC1CCN(C2(O)C(=O)Nc3ccc(Br)cc32)CC1,0,0.41972715,5151 -67805,CSc1ccc(C(=O)C2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1,0,0.16644931,16475 -67854,Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,0,0.29800585,8869 -67883,CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1,0,0.65057737,1486 -67899,O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br,0,0.6345348,1668 -67900,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.3444528,7116 -67907,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.2088774,13502 -67914,CN(c1cccc(NS(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.22808404,12351 -67916,CCOc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.42650318,4995 -67924,COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1,0,0.15048261,17606 -67929,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1,0,0.27235064,10005 -67941,O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1,0,0.20381461,13841 -67951,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,0,0.84340346,195 -67961,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,0,0.32290965,7856 -67963,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(C)=O)c1,0,0.25621596,10785 -67982,COc1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1,0,0.3005939,8762 -68018,CC(C)(C)c1cc(OS(C)(=O)=O)ccc1O,0,0.3503663,6901 -68031,Cc1cccc(C)c1NC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.1873974,14968 -68050,O=C(O)CCCC(=O)Nc1ccc(Cl)cc1,0,0.15223877,17473 -68051,C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.34905726,6947 -68055,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1,0,0.40588748,5443 -68065,CSc1nc([O-])cc(=O)n1-c1ccc(F)cc1,0,0.2855536,9385 -68075,O=C(N/N=C1/CCSC1)c1cc(Br)ccc1O,0,0.27988008,9652 -68088,CCOC(=O)COc1cc([N+](=O)[O-])cc2cccnc12,0,0.42956835,4932 -68100,Cc1c(C(c2ccccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.4844612,3791 -68101,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12,0,0.7712431,560 -68119,N=C(N)c1ccc(O)cc1,0,0.19078365,14710 -68129,CCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12,0,0.33732557,7349 -68148,O=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1,0,0.2194952,12857 -68161,Cc1cc(C)n(S(=O)(=O)c2ccccc2)n1,0,0.21261165,13282 -68165,CC12CC(O)C3c4ccc(O)cc4CCC3C1CCC2=O,0,0.4961537,3580 -68193,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1,0,0.46965593,4076 -68202,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.20633839,13656 -68204,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1,1,0.81517196,308 -68219,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1OC,0,0.31439507,8191 -68221,Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O,0,0.17421056,15916 -68225,CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O,0,0.29975444,8794 -68228,CC(C)C(=O)c1cn(CC(=O)O)c2ccccc12,0,0.18477684,15167 -68258,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C,0,0.10353174,20811 -68271,C=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.31698942,8083 -68275,CC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)nc2)c1,0,0.6344757,1669 -68280,N#Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(F)c1,0,0.35919765,6635 -68286,O=C(O)c1cc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl,0,0.90034246,70 -68287,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)c1,1,0.7608713,649 -68297,CCC(CC)NCc1c[nH]c2ccccc12,0,0.33210278,7528 -68300,CCCNC(=S)N1CC2(C)CN(C(=O)C(=O)OCC)CC(C)(C1)C2=O,0,0.11088135,20342 -68313,CCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.15734912,17138 -68325,CS(=O)(=O)N1CCc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21,0,0.41938394,5162 -68354,O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.373071,6253 -68369,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)cc1Cl,0,0.12213611,19591 -68408,COc1ccc(C(=O)NCC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)cc1,0,0.38440555,5985 -68419,CCCN1CCC(N2CCCC(C(=O)O)C2)CC1,0,0.18951955,14814 -68422,CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)cn1,0,0.128814,19136 -68427,Cc1ccc(-c2nc3ccccn3c2C=O)cc1,0,0.68384075,1187 -68428,CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.11056324,20367 -68436,O=C(NNc1cccc(Cl)n1)Nc1ccccc1F,0,0.16655938,16465 -68442,Cc1sc(NC(=O)c2cccnc2)nc1-c1ccccc1,0,0.5208905,3165 -68451,CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)c1,0,0.28114438,9602 -68459,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,0,0.1821826,15375 -68482,Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1,0,0.054235626,22851 -68504,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1,1,0.8232458,278 -68513,Nc1nc(NC(=O)/C=C\C(=O)O)nn1-c1ccccc1,0,0.23131232,12147 -68519,COc1ccc(N(C(C)C(=O)NN=C2CCCC2)S(C)(=O)=O)cc1,0,0.14678042,17863 -68526,Nc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.10851881,20495 -68535,Oc1ccccc1-c1csc(-c2ccccc2)n1,0,0.64827466,1512 -68555,CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.6272723,1752 -68557,COC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,1,0.3044191,8614 -68574,COC(=O)c1ccc(CSCC(=O)Nc2ccccc2)cc1,0,0.19495042,14414 -68603,COc1ccc(NC(=O)c2ccccc2SC)c(OC)c1,0,0.25257358,10952 -68624,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1,0,0.40761217,5402 -68625,CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1,0,0.13598166,18611 -68631,CCNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.4700956,4067 -68666,COc1ccccc1-c1nc(C#N)c(N2CC(C)CC(C)C2)o1,0,0.40520588,5460 -68679,Cc1ccc(OCCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.31110588,8325 -68682,CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.22756198,12387 -68689,CCCOc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.36266863,6527 -68698,CCOc1ccc(OCc2ccc(C(=O)N(CC)CC)cc2)cc1,0,0.31038493,8359 -68713,COC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1,0,0.5109432,3324 -68719,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.16647531,16474 -68726,CCOc1ccc(C(=O)C(C)=O)c(OCC)c1,0,0.34628186,7055 -68740,CCN=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,1,0.45599812,4365 -68781,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.33537525,7412 -68784,CN1C(=O)N(C)c2ccc(C=O)c3cccc1c23,0,0.6058132,2009 -68802,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.10179411,20910 -68814,CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(=O)OCC)oc2c1,0,0.2774141,9762 -68827,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1,0,0.54390556,2820 -68836,COc1ccccc1C(=O)Nc1ccccc1C(=O)N1C(C)CCCC1C,0,0.2685203,10194 -68840,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.21119307,13361 -68842,CC(C(=O)NCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.18884183,14860 -68849,C=CCNCCOCCOc1ccccc1-c1ccccc1,0,0.2683688,10204 -68853,O=C(NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09069739,21549 -68901,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.107776545,20550 -68903,CCc1cccc(C)c1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.100338936,20995 -68947,COCCSc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.30603713,8536 -68963,O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Cl,0,0.5876272,2238 -68975,O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.1720844,16075 -68994,COc1ccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.47664797,3937 -68996,CC(C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.12110715,19660 -69001,CC(=O)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1,0,0.3107854,8339 -69004,N#CC1=C(N)Oc2n[nH]c(-c3cccnc3)c2C1c1cc(F)ccc1F,0,0.34664333,7042 -69019,COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O,0,0.47035098,4062 -69023,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1=O,1,0.94478714,18 -69024,CCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O,0,0.19592717,14349 -69026,COc1cccc(/C=C2\SC(=O)NC2=O)c1OCc1ccc(C(=O)O)cc1,0,0.6504473,1490 -69031,O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.45484698,4391 -69036,CCOCC(=O)Nc1cc(Cl)ccc1C,0,0.2188638,12900 -69050,O=C1CCCC(O)=C1Sc1ccccc1C(=O)O,0,0.12744056,19236 -69074,NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1,0,0.43911117,4727 -69085,O=C1Nc2ccccc2Sc2ccccc21,0,0.5909112,2197 -69097,Cc1cnc(NC(=O)c2nn(C)cc2[N+](=O)[O-])s1,1,0.52504426,3105 -69102,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S,0,0.4044705,5486 -69108,CC(C)CCNC(=O)CCCc1ccccc1,0,0.1401847,18319 -69124,CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,0,0.60125434,2057 -69141,Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccco3)n2)cc1,0,0.42542532,5023 -69154,COc1cccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1,0,0.15586895,17241 -69176,O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12,0,0.70272356,1053 -69189,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.117374144,19922 -69191,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-],1,0.18079983,15468 -69198,Cc1ncc([N+](=O)[O-])n1Cc1ccc(Br)cc1,0,0.36957756,6338 -69214,CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1OC,0,0.15469302,17313 -69219,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1,0,0.12448275,19421 -69245,COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1,0,0.6432991,1574 -69257,O=C(CCc1ccccc1)NNC(=O)c1ccc(F)cc1,0,0.08920504,21625 -69263,O=C1c2oc3ccccc3c(=O)c2C(c2ccc(O)cc2)N1c1nccs1,0,0.469705,4074 -69266,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.2938914,9043 -69267,Cc1cc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C,0,0.31613028,8121 -69269,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1,0,0.39531466,5745 -69274,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1F,0,0.13775201,18495 -69289,Cc1ccc(C(=O)NCCCc2ccccc2)c(C)c1,0,0.2779979,9728 -69292,COc1ccc(OC(C)C(=O)N2CCCc3ccccc32)cc1,0,0.34778893,6999 -69294,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(O)C1,0,0.28755963,9315 -69317,Cc1cccc(CSc2nc3c(c(=O)n2C)SCC3)c1,0,0.31928763,8002 -69326,O=C(O)C1CC=CCC1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.15878959,17042 -69348,Cc1nnc(SCc2cccc(Cl)c2)n(N)c1=O,0,0.21133994,13353 -69353,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.3398556,7263 -69382,O=C(c1ccc(F)cc1)N(c1ccccn1)C1CCCCC1,0,0.21477333,13154 -69389,O=C(CCSc1ccccc1)Nc1ccccc1Br,0,0.2903614,9178 -69433,COC(=O)c1ccccc1NC(=O)CN1CCC(C)CC1,0,0.35888302,6645 -69445,CC1CCCCN1C(=O)COc1ccccc1F,0,0.09707606,21181 -69462,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F,0,0.6604683,1401 -69467,COc1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.4706121,4057 -69469,Cc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2,0,0.2658603,10312 -69492,CC(C)(O)C#Cc1ccc(C(=O)NC2CCCCC2)s1,0,0.10674291,20619 -69519,COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.086805254,21758 -69531,COCC(=O)Nc1ccccc1-c1ccccc1,0,0.29746774,8887 -69545,COCC(C)NC(=O)c1cc(OC)cc(OC)c1,0,0.20675088,13632 -69571,CC(=O)Nc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1,0,0.12821186,19189 -69572,O=C(CC1NCCNC1=O)Nc1ccccc1,0,0.108413115,20504 -69578,CCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccccc1,0,0.49937174,3519 -69582,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.27404702,9915 -69647,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.23634198,11843 -69660,CCN(CC)C(=O)Oc1ccc(OC(=O)N(CC)CC)cc1,0,0.22262992,12677 -69664,COc1ccc(NC(=O)C(=O)NCCCO)cc1Cl,0,0.22299708,12649 -69683,COc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccccc2)cc1OC,0,0.09010738,21585 -69710,CC(=O)c1ccccc1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.15570869,17254 -69713,COc1cccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)c1,0,0.26117373,10562 -69714,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3cccc(OC)c3)nn2)CC1,0,0.10328728,20827 -69746,CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1,0,0.17657045,15762 -69772,Cc1ccccc1N1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.68916607,1149 -69814,COc1cc2[nH]c3c(=O)n4c(nc3c2cc1OC)SCCC4,0,0.5461651,2788 -69818,CC(C)NCC(O)COc1ccc(Br)cc1,0,0.2731618,9959 -69819,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.34193867,7195 -69820,CCOc1cccc(-c2cc(C(=O)NN)[nH]n2)c1,0,0.4342324,4825 -69822,Cc1ccccc1C(=O)Nc1nnc(-c2cccnc2)o1,0,0.19017825,14759 -69831,CCn1ncc(C2=NOC(C(=O)Nc3cccc(O)c3)C2)c1C,0,0.3956011,5736 -69847,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,0,0.063693136,22660 -69848,CCC(C)NC(=O)c1ccccc1SC,0,0.08849322,21670 -69872,CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N,0,0.4680305,4116 -69876,O=C(O)CC(Cc1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.149311,17687 -69894,Fc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.35894018,6644 -69900,COc1ccc(C2(C(=O)Nc3ccc(C)cc3)CCOCC2)cc1,0,0.3776593,6151 -69905,CN(C)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.7819856,493 -69928,CCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.29604992,8938 -69940,Cc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1C,1,0.7291349,849 -69953,COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1,0,0.15039955,17611 -69958,CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1,0,0.26195917,10519 -69969,CC(O)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.1825769,15338 -69979,Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.21237311,13297 -69985,CCOc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.30751848,8487 -70020,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1,0,0.42131913,5107 -70026,CC(C)OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3955651,5737 -70028,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.1641353,16657 -70029,Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.25807798,10705 -70032,CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1,0,0.40388504,5509 -70036,Cc1c(Br)ccc(NC(=O)c2ccccc2[N+](=O)[O-])c1C,0,0.29585192,8945 -70041,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(OC)cc2)C1,0,0.3196848,7988 -70050,CC(=O)c1cccc(NC(=O)N2CCC(c3ccc(C)cc3)C2)c1,0,0.18273376,15329 -70053,CCC(C)(C)NC(=O)Cc1ccc(Cl)cc1,0,0.2153175,13118 -70069,CCCCN(C)C1CCN(C(=S)Nc2ccc(OCC)cc2)CC1,0,0.14619343,17902 -70079,CNC(=S)Nc1cccc(Cl)c1C,0,0.20120496,14012 -70083,CN(C)C(=O)C1C2NC(=S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12,0,0.6117167,1932 -70099,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.29535645,8976 -70138,CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)N1CCOCC1,0,0.13355225,18797 -70140,O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccnc1,0,0.1922623,14606 -70149,COc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1,0,0.11514217,20068 -70193,COC(=O)c1ccccc1-c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1,1,0.6730504,1274 -70224,CCCCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.46207827,4238 -70237,CC(C)(C)Nc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.45296562,4421 -70274,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.25271958,10946 -70284,CCS(=O)(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.25097716,11032 -70289,CC(=O)Nc1ccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.1380863,18475 -70295,COc1cccc(CNCCc2ccccc2)c1OC,0,0.34259954,7175 -70319,O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1,0,0.76048106,653 -70326,O=[N+]([O-])c1ccccc1S(=O)(=O)n1cnc2ccccc21,0,0.3351884,7418 -70338,COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.2550488,10836 -70341,Cc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1,0,0.28965852,9211 -70342,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3OC)CC2)cc1,0,0.23911588,11685 -70347,Cc1c(CCOC(=O)c2cccc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1,0,0.31648085,8112 -70378,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.10248376,20869 -70402,CSc1nc(C)cc(Oc2ccc(=O)[nH]n2)n1,0,0.16327468,16717 -70414,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.21077141,13390 -70419,CCCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.23537458,11911 -70439,O=C(O)c1ccc(CSc2ccccn2)cc1,0,0.1324074,18870 -70447,Cc1ccc(C)c2nc3sc(C(=O)O)cc3cc12,0,0.53843606,2890 -70450,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,0,0.25773078,10716 -70453,Cc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)o1,0,0.42009524,5143 -70460,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,0,0.4942213,3607 -70476,CC(C)c1cc(=O)n2[nH]c(N)nc2n1,0,0.24190485,11517 -70484,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.13055123,18997 -70487,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21660152,13042 -70509,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.33964208,7268 -70513,COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.64819294,1513 -70521,CC(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.13985422,18339 -70528,CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.10923922,20450 -70546,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.11981465,19747 -70552,Cc1noc(C)c1CCC(=O)O,0,0.12064249,19684 -70554,CC(C)(C)C1CCc2onc(C(=O)O)c2C1,0,0.15700877,17166 -70574,CCc1c(SCCC(=O)O)nc2ccccc2c1C,0,0.23360084,12014 -70611,Cc1ccc(C(=O)NCc2ccccn2)cc1Cl,0,0.1029349,20850 -70636,COCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C,0,0.5823257,2299 -70653,Cc1cc(C)n2nc(CC(=O)O)nc2n1,0,0.11802047,19878 -70654,CCNc1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.1033809,20819 -70662,COCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.5901445,2207 -70665,CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-],0,0.19640061,14308 -70726,Cc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.32054922,7953 -70750,CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1,0,0.51927525,3179 -70769,COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.28092262,9616 -70778,Cc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.21753672,12986 -70785,CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15245274,17460 -70790,CC(C)(C)c1nnc(NC(=O)c2cccs2)s1,0,0.22480263,12540 -70794,COc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.16033693,16916 -70799,CCCN(C(=O)c1ccco1)c1nnc(-c2cccc(C)c2)s1,0,0.3312041,7554 -70801,COCC(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.068025626,22521 -70823,O=C(Nc1ccccc1F)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.60746396,1993 -70838,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1,0,0.25658038,10768 -70842,COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.74727374,740 -70848,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.16336818,16715 -70855,COc1cc(CNCCNC(=O)c2cccs2)cc(OC)c1OC,0,0.31898838,8009 -70873,O=C(CSc1cccc2cccnc12)N/N=C/c1cccc(O)c1,0,0.6156445,1887 -70878,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2)c1=O,0,0.5073701,3388 -70890,CCOC(=O)C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.14979237,17657 -70909,COc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.1737577,15944 -70958,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.261736,10533 -71007,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1,0,0.2693641,10152 -71009,COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1,0,0.5631265,2545 -71031,CN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl,0,0.31003463,8380 -71036,COc1ccccc1CNC(=O)c1ccc(C)s1,0,0.23799483,11748 -71045,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1C#N,0,0.74873185,730 -71047,CC(/C=N/Nc1nc(C)cc(=O)[nH]1)=C\c1ccccc1,0,0.7366137,808 -71092,O=C(CCC1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCN(c2ccccn2)CC1,0,0.19977172,14085 -71151,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.27809063,9724 -71152,COc1cc(C(=O)Nc2ccc(C)cn2)c([N+](=O)[O-])cc1OC,0,0.38403067,5992 -71174,CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)n1,0,0.34257904,7177 -71200,CCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.16999836,16240 -71208,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC,0,0.13856477,18440 -71210,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)n1C,0,0.30497757,8591 -71221,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.112363964,20247 -71278,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1,0,0.13304567,18823 -71286,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.17225035,16057 -71295,COc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1,0,0.79829293,399 -71299,Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.4400313,4700 -71307,CCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3,0,0.46439487,4200 -71322,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1,0,0.4019677,5559 -71326,CC(C)(C)c1csc(NC(=O)Cc2cccs2)n1,0,0.39861286,5662 -71339,O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31,0,0.25087404,11036 -71344,COc1cc(CNCc2ccccc2)cc(Cl)c1OC,0,0.5115962,3314 -71346,COC(=O)c1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,0,0.16434236,16643 -71356,C/C=C/c1ccc(OCC(=O)OCC)c(OC)c1,0,0.4010417,5588 -71365,Cc1cccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3ccccc32)c1,0,0.6910831,1141 -71383,Cn1c(=O)n(Cc2ccccc2Cl)c2ccccc21,0,0.41440836,5259 -71396,CCOC(=O)C1CCN(C(=O)N(CC)CC)CC1,0,0.053006925,22875 -71456,O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccnc1,0,0.27048242,10106 -71466,COc1cc(NC(=O)CSc2nccc(=O)[nH]2)c(C)cc1[N+](=O)[O-],0,0.20516232,13754 -71471,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1,0,0.17320837,15978 -71503,O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1cccnc1,0,0.2118444,13331 -71527,CCOc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C,0,0.22108737,12757 -71546,CCc1ccccc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.32330108,7839 -71622,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCCC(C)C)CC2)cc1,0,0.12578203,19337 -71640,Cc1cccc(NC(=O)N2CCCC2)c1,0,0.12862265,19153 -71645,COCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.173745,15946 -71647,Cc1sc2ncnc(N3CCCC(C)C3)c2c1C,0,0.41989544,5147 -71649,CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.17169891,16106 -71675,CCCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,0,0.24241216,11481 -71696,COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,0,0.4646694,4193 -71711,Cc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1,0,0.53282297,2978 -71715,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.19268528,14573 -71718,CC1CCCCC1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.17765069,15695 -71724,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.2725435,9988 -71746,COc1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.24012502,11630 -71759,Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)c1,0,0.30112275,8748 -71761,N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.1662807,16485 -71774,Cc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1,1,0.78616875,468 -71795,NC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.13664608,18567 -71808,O=C(Oc1ccc(/C=N/n2cnnc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.27059022,10096 -71809,O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,1,0.6174443,1867 -71810,CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.11427428,20129 -71820,Cc1[nH]c2ccccc2c1N=Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.34900868,6952 -71824,COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.59731245,2120 -71830,CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1,0,0.24593079,11290 -71848,Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.265273,10349 -71863,O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.35438758,6788 -71870,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNCCN(C(C)C)C(C)C)c1,0,0.18829688,14905 -71876,S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc(Cl)cc1Cl,0,0.629343,1727 -71897,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1,0,0.76241297,639 -71905,N#Cc1c(N)n(-c2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12,0,0.47854853,3903 -71909,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O,0,0.65647024,1437 -71929,Cc1c(C(=O)Nc2ccc(F)cc2)cn2c(nc3ccccc32)c1C#N,0,0.8293717,249 -71931,CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12,1,0.8531162,164 -71935,CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1,0,0.112283446,20251 -71967,O=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12,0,0.34895265,6953 -71972,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O,0,0.09208372,21465 -71974,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1,0,0.216299,13062 -71979,Cc1cccc2sc(NC(=O)c3ccc(OCC4CCCO4)cc3)nc12,0,0.68128204,1207 -72003,Cc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)c1,0,0.6451902,1555 -72008,CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.2339504,11982 -72042,COc1ccc(NC2=C3CCCC=C3N(c3ccc(OC)cc3)C2=O)cc1,0,0.67924017,1223 -72048,CC(C)N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.5818022,2305 -72050,CS(=O)(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.37238103,6264 -72062,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1,0,0.15432343,17339 -72063,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-],0,0.53277427,2979 -72085,O=C(O)COc1ccc(/C=N/O)cc1Br,0,0.19994988,14076 -72096,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.13868804,18433 -72099,FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cl)c1,0,0.4724946,4018 -72133,O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O,0,0.6599305,1403 -72153,O=C(CNCc1ccccc1Cl)NCc1ccco1,0,0.21497369,13138 -72155,COCc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12,0,0.83176,241 -72167,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1,0,0.07168192,22399 -72169,Cc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.08990997,21595 -72173,COc1ccc(Cc2n[nH]c(=S)n2N)cc1OC,0,0.16312416,16731 -72204,O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)c(Cl)c3)cc2N1,1,0.48349974,3809 -72213,NS(=O)(=O)c1cccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)c1,0,0.3434318,7149 -72233,Cc1cc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1Br,0,0.13347998,18799 -72241,O=C(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.5298739,3019 -72277,COc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2ccccc2n1,0,0.776979,523 -72288,Cc1cc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)ccc1[N+](=O)[O-],0,0.12617204,19308 -72289,Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O,0,0.32550633,7755 -72292,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.19485512,14419 -72309,CCOc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.18168859,15412 -72310,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.13815156,18470 -72315,Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.1471319,17836 -72324,CCCCc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1,0,0.102080055,20894 -72337,Cc1ccc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.1255675,19358 -72338,Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O,0,0.23604721,11862 -72341,COc1ccc(Cc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1,1,0.42723987,4979 -72343,Cc1ccc(N2CN=C3SCC(=O)N3C2)cc1C,0,0.31117094,8321 -72345,O=C(NCc1ccccc1)c1cc(=O)c2ccccc2o1,0,0.24722111,11224 -72354,COCCCNC(=O)CCc1ccccc1,0,0.09258383,21438 -72389,CC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1,0,0.7204,917 -72393,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.33213344,7526 -72399,COc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12,0,0.85083216,167 -72431,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.12065859,19681 -72436,CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.50484735,3429 -72439,Cn1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc21,0,0.29921326,8826 -72453,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1,0,0.06424125,22640 -72458,CCOC(=O)c1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2CC,0,0.5017093,3477 -72470,S=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1,0,0.17978925,15538 -72483,CCOc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3ccccc3)n2)C1=O,1,0.26557875,10335 -72487,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.20962785,13456 -72488,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.13815369,18469 -72498,Cn1c(CSCc2ccccc2Cl)n[nH]c1=S,0,0.2605434,10596 -72512,Cc1ccc(C(=O)OCCN(C)Cc2ccccc2)cc1,0,0.36110142,6572 -72548,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.604709,2019 -72559,COc1ccc(C)cc1-n1nc2ccccc2n1,0,0.48870412,3700 -72560,Cc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1,0,0.45418555,4402 -72589,CN1CCN(c2ccc(C(=O)c3ccc(Br)cc3)cc2[N+](=O)[O-])CC1,0,0.47702247,3926 -72591,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.4128212,5288 -72631,CCCCc1nnc(NC(=O)C(C)Sc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.2164584,13054 -72645,CS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.36081803,6583 -72655,COc1ccc([N+](=O)[O-])cc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1,0,0.34925157,6941 -72657,CC(C)CNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.13999982,18332 -72659,CCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1,0,0.1257319,19341 -72667,COC(=O)c1ccc(CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1,0,0.3488442,6962 -72684,Cc1cccc(C)c1NC(=O)CCCCCNS(=O)(=O)c1ccccc1,0,0.066516675,22579 -72693,O=C(O)CCCn1cc(NC(=O)c2c(F)cccc2F)cn1,0,0.058576,22755 -72705,O=C(O)CCCn1cc(NC(=O)c2ccco2)cn1,0,0.12693045,19268 -72712,O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1304411,19005 -72715,O=C(Nc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20875937,13508 -72725,CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1,0,0.11047623,20377 -72726,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1,0,0.124452375,19423 -72727,CC(NC(=O)c1ccccc1)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C,0,0.18805103,14919 -72730,CS(=O)(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1,0,0.16742973,16408 -72741,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1,0,0.14750333,17812 -72759,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1OC,0,0.1067161,20622 -72778,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.21285628,13269 -72782,CCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OC,0,0.22798136,12357 -72787,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14669968,17868 -72789,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)c1,0,0.33567804,7399 -72795,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1Cl,0,0.13052346,18998 -72814,CC(=O)Nc1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.13959438,18358 -72822,O=C(O)CCCN1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.19605085,14341 -72824,CCNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.11444766,20121 -72842,COc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl,0,0.57220095,2430 -72852,CN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C,0,0.33509257,7423 -72855,CC1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,0,0.4343864,4818 -72862,O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.14072487,18271 -72866,Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.11534006,20057 -72870,O=c1c2ccccc2ncn1CCOc1ccccc1[N+](=O)[O-],0,0.3992807,5639 -72877,O=C(Nc1ccc(Cl)cc1Cl)NC1CCCC1,0,0.25505325,10835 -72894,CN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.067951895,22525 -72909,O=C(CS(=O)(=O)c1ccccc1)Nc1ccccn1,0,0.1381816,18467 -72958,CC(C)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.35870564,6654 -72963,CCc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2,0,0.24443123,11365 -72969,C=CCn1c(-c2ccccc2[N+](=O)[O-])n[nH]c1=S,0,0.13920742,18390 -72970,CN(C)C(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.24956472,11096 -72982,Cc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,0,0.30977294,8393 -72999,O=C(NCc1ccccc1Cl)c1ccc(Br)o1,0,0.14685594,17855 -73002,CCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N,0,0.22185774,12717 -73009,CC(=O)Nc1cccc(NC(=S)Nc2ccc(F)cc2F)c1,0,0.25462845,10853 -73011,Cc1nc2cc(NC(=O)Nc3ccc(Br)cc3)ccc2o1,0,0.5639515,2532 -73019,C=CCSc1nnc2c(n1)OC(C)=Nc1ccc(Br)cc1-2,0,0.50696194,3392 -73031,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1,0,0.087438315,21723 -73042,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,0,0.8926197,78 -73044,O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCOCC1,0,0.26271325,10483 -73046,O=S(=O)(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.15695952,17169 -73062,Cc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.29423025,9031 -73067,COc1ccccc1CNC(=O)Cc1ccc(C)cc1,0,0.28485224,9416 -73078,COC(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.18187977,15397 -73086,COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br,0,0.12538086,19369 -73159,c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1,0,0.47673652,3934 -73162,O=c1c2ccccc2ncn1CCCCOc1ccc(Br)cc1,0,0.51703346,3217 -73167,CC(C)CN1C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.24344994,11425 -73195,COCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C,0,0.20129935,14003 -73198,CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.2452769,11326 -73221,COc1cccc(NC(=O)NCCC2=CCCCC2)c1,0,0.1659946,16511 -73236,COC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1,0,0.23331153,12029 -73241,COc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1,0,0.53303623,2975 -73255,CCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.33673945,7362 -73258,Cc1ccc(C(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-],0,0.43266377,4867 -73281,Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C,0,0.32884464,7645 -73286,CSc1ccccc1C(=O)NCc1ccccc1,0,0.18310896,15299 -73300,COc1ccc(Nc2ncc(F)c(N3CCOCC3)n2)cc1,0,0.30788016,8474 -73333,CS(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.3079694,8470 -73343,CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.044169337,22991 -73361,CCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1,0,0.14573596,17926 -73363,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.18164617,15413 -73370,CCCCNC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10732098,20580 -73399,COc1cc(C)c(Br)cc1S(=O)(=O)NCCN1CCOCC1,0,0.18344986,15274 -73406,COc1ccccc1CC(=O)NC1CCC(C)CC1,0,0.11456089,20104 -73438,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.19094998,14694 -73446,COc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.48717183,3740 -73468,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.14239231,18169 -73479,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.15713307,17156 -73496,CCOC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1,0,0.29547757,8969 -73499,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.44443747,4598 -73502,CCS(=O)(=O)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.1268746,19270 -73515,CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O,0,0.38511616,5965 -73518,Cc1ccc(-c2noc(CN(C)C(=O)Nc3ccc(F)cc3)n2)cc1,0,0.25152948,11002 -73533,CCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC,0,0.5356777,2937 -73538,COCCNC(=O)Nc1ccc(F)cc1,0,0.11733797,19926 -73547,O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1,0,0.118951574,19810 -73557,Cc1ccc(CSCCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1,0,0.10813406,20525 -73577,Cc1cc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)ccc1Br,0,0.13872537,18428 -73579,O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.5063835,3407 -73588,O=C(CSc1ccccc1)NCc1ccc(F)cc1,0,0.22672763,12430 -73595,COc1ccc(N2CCN(C(=O)c3ccc(SC)cc3OC)CC2)cc1,0,0.2045511,13791 -73611,COCCNS(=O)(=O)c1ccc(C)c(C)c1C,0,0.24527307,11328 -73621,CNCc1ccccc1OCc1ccccc1F,0,0.32425907,7803 -73625,CCOc1ccccc1CNCCOC,0,0.23454566,11953 -73632,CC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21,0,0.18781894,14935 -73639,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1,0,0.21534173,13116 -73641,COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.45832777,4313 -73648,COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.5193415,3178 -73719,COC(=O)Cc1ccc(NC(=S)NCc2cccc(OC)c2)cc1,0,0.35616443,6729 -73730,CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1,0,0.21490856,13144 -73768,S=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl,0,0.27912074,9680 -73779,COCCNC(=S)NNC(=O)CSCc1ccc(Cl)cc1Cl,0,0.23974948,11651 -73790,COc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1OC,0,0.8788302,103 -73801,CC(O)CNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.27136368,10056 -73810,CCC(C)c1ccc(NC(=S)NCc2ccccn2)cc1,0,0.24118568,11562 -73814,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.19669221,14294 -73825,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1,0,0.26360413,10442 -73834,Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1,1,0.43373463,4846 -73837,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)cc1,0,0.5966982,2129 -73839,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,0,0.14624825,17901 -73849,COc1ccc(Br)cc1S(=O)(=O)NCCN1CCOCC1,0,0.16354431,16701 -73858,OC(CNCc1cccc(Br)c1)c1ccccc1,0,0.318349,8031 -73869,CSc1nsc(SCC(=O)Nc2ccc(OC(C)=O)cc2)n1,0,0.15781401,17116 -73881,Cc1ccc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2C)cc1,0,0.17866531,15634 -73892,CCOc1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.2768259,9783 -73894,COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.4203891,5136 -73902,CCOCCc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1,0,0.21844518,12926 -73922,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1,0,0.30282214,8691 -73958,CCOc1ccccc1CNC(CC)CO,0,0.20525187,13747 -73967,Cc1ccccc1OC(C)C(=O)NCc1cccnc1,0,0.09240746,21451 -73969,COc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1,0,0.12214288,19590 -73980,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1Cl,0,0.1341636,18738 -73987,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O,0,0.6815651,1201 -73994,COC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.15304267,17415 -74009,CC1CN=C(NCc2ccc(F)cc2)S1,0,0.15437877,17336 -74043,Cc1nn(CC(=O)NCc2cccnc2)c(C)c1[N+](=O)[O-],0,0.09955911,21033 -74063,COc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1,1,0.3296646,7619 -74068,CC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.19053902,14728 -74104,CNC(=S)Nc1cccc(C(=O)O)c1,0,0.10022684,21000 -74105,Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.13810854,18474 -74120,COc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1,0,0.20134655,13999 -74123,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-],0,0.33947936,7274 -74127,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.19439158,14463 -74141,Cc1ccc(C2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1,0,0.5231185,3130 -74194,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.2055293,13726 -74219,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)N1CCCC1,0,0.23866595,11711 -74221,CC(O)CNCCCCOc1ccc(OCc2ccccc2)cc1,0,0.38856778,5881 -74237,O=C(Nc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.2610118,10569 -74259,CC1CCCN(C(=S)Nc2ccc(F)cc2)C1,0,0.08174007,21992 -74265,CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.22654106,12442 -74273,O=C(/C=C/Nc1ccc(Br)cc1F)c1ccco1,0,0.44389307,4615 -74275,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.35342908,6817 -74279,COC(=O)C1=NN(C(C)(C)CC(C)=O)C2C(=O)N(C3CCCCC3)C(=O)C12,0,0.13651714,18576 -74288,S=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1,0,0.38469738,5978 -74314,CCCCc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.27257788,9985 -74334,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.12114465,19657 -74336,CC(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.29551354,8965 -74356,COCCNCc1ccc(C(C)C)cc1,0,0.350396,6900 -74380,COc1cc(CNCCO)cc(Cl)c1OCc1ccccc1Cl,0,0.7100413,991 -74381,Cc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1,0,0.34064174,7233 -74390,Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-],0,0.14762959,17806 -74408,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,0,0.13423818,18732 -74417,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1cccnc1,0,0.12145291,19640 -74425,NS(=O)(=O)c1ccc(CNC(=S)NC2CCCC2)cc1,0,0.17281795,16007 -74447,CC(=O)Nc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.20874049,13511 -74449,O=C(NCCCO)NC(=S)c1cccc2ccccc12,0,0.18200018,15385 -74454,O=C(NCCCCO)c1ccc2c3c(cccc13)CC2,0,0.31040955,8357 -74516,COc1ccc(NC(=O)Nc2ccccc2SC)cc1,0,0.25901106,10660 -74529,O=C(c1ccco1)N1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,0,0.25940838,10646 -74530,COc1ccc2ccccc2c1CNc1nnnn1C,0,0.3670452,6416 -74532,CS(=O)(=O)c1cccc(NC(=O)C2CC2)c1,0,0.13406667,18748 -74536,Cc1nn(C(C)C(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-],0,0.08319996,21937 -74543,O=C(Nc1ccccc1)NC1CCCc2ccccc21,0,0.30848902,8449 -74571,COCCNC(=O)C(=O)NCCN1CCNCC1,0,0.12257587,19556 -74572,CCNC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.24424906,11376 -74588,COc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1,0,0.36975083,6331 -74598,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1,0,0.39440605,5762 -74612,Cc1nc(-c2ccc(NC(=O)c3ccccc3C)cc2)cs1,0,0.43982676,4705 -74616,COCCNC(=S)NNC(=O)c1cccs1,0,0.16358322,16699 -74643,CCCNC(=O)Nc1ccc(NC(C)=O)cc1,0,0.16272333,16759 -74661,N/C(=N\OC(=O)Cc1ccccc1)c1cccc(Br)c1,0,0.32651517,7711 -74669,CC(=O)Nc1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1,0,0.37867513,6121 -74677,Cc1cccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C,0,0.3069239,8512 -74688,CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1,0,0.11214314,20264 -74692,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1,0,0.2960283,8939 -74702,O=C(Nc1cccc(C(=O)O)c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.3466609,7041 -74704,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.11541005,20051 -74725,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccc(C)cc1,0,0.8046394,358 -74741,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1,0,0.1423063,18172 -74746,S=C(NCCN1CCCCC1)Nc1ccc(Br)cc1,0,0.2637364,10434 -74758,CCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,0,0.42776522,4971 -74764,Cc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCO,0,0.27617297,9814 -74768,Fc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1,0,0.20286551,13907 -74794,CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.21707834,13012 -74797,CC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1,0,0.2682332,10211 -74810,Cc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1,0,0.47322425,4004 -74864,CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1,0,0.467953,4119 -74872,CCOc1cc(CNC(C)(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.5269676,3073 -74878,Fc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.8432422,197 -74880,COc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)c(Cl)c1,0,0.71898776,927 -74921,COc1ccc(C(=O)Nc2ccc(C3CC3(Cl)Cl)cc2)cc1,0,0.46506563,4182 -74924,CCCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.20592119,13692 -74933,Nc1ccccc1C(=O)NCc1ccc(F)cc1,0,0.25446543,10862 -74934,CNCCOc1ccccc1OC(C)C,0,0.27952293,9664 -74945,O=[N+]([O-])c1ccccc1OCCCn1cnc2ccccc21,0,0.40572736,5447 -74957,CCOC(=O)c1ccc(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1,0,0.35783198,6676 -74992,COc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.38682964,5921 -75007,CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccc(O)cc12,0,0.81711644,299 -75021,CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OC,0,0.27953425,9662 -75058,CSc1ccc(CNC(C)C(O)c2ccccc2)cc1,0,0.41940218,5161 -75059,CN1CCN(NC(=O)c2ccc(Br)s2)CC1,0,0.21865383,12909 -75060,Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.19503973,14409 -75065,CC(=O)N1CCc2ccccc2C1CC(=O)O,0,0.10329607,20826 -75075,CC(C)(C)NC(=O)CSCc1ccc(Br)cc1,0,0.1698,16253 -75101,CN(c1ccc(C(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1,0,0.15257297,17450 -75108,N/C(=N\OC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.1583568,17074 -75120,CCCNC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.1131211,20197 -75162,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1,0,0.35613382,6731 -75210,COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.25347486,10907 -75224,Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1,0,0.2670058,10264 -75226,O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1,0,0.21404302,13198 -75251,CCOC(=O)c1c[nH]c2c(C)ccc(Cl)c2c1=O,0,0.41518924,5238 -75252,CN(C)S(=O)(=O)Nc1cccc(Br)c1,0,0.22912513,12284 -75255,CC1CCc2ccccc2N1C(=N)N(C)C,0,0.212618,13281 -75261,COc1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.08415603,21884 -75264,COc1cc(CNCCN2CCOCC2)ccc1OCC(=O)NC(C)(C)C,0,0.14996728,17643 -75277,COc1cc(/C(C)=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1O,0,0.5993801,2098 -75336,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.17909005,15598 -75339,CCCCN(CCCC)/C(N)=N/c1nc(C)cc(C)n1,0,0.17274763,16013 -75341,CCN(CC)CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.41513032,5240 -75393,Cc1cccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)c1,0,0.14301151,18130 -75402,CCn1nnnc1NCc1c(OC)ccc2ccccc12,0,0.48039854,3867 -75419,COc1ccc(CCNC(=O)C(=O)NCc2ccccc2C)cc1OC,0,0.14435908,18030 -75423,CC(C)NC(=O)Cn1cc(C(=O)COc2ccccc2)c2ccccc21,0,0.2734467,9945 -75426,CC(C)OCCCNC(=O)Cc1ccc(F)cc1,0,0.12908304,19108 -75429,CNC(=S)NNc1nncc2ccccc12,0,0.2715861,10045 -75488,COc1ccccc1C(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.23583278,11879 -75506,CCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1,0,0.5954578,2142 -75523,COc1ccccc1NC(=O)CCC(=O)OCc1ccc(Br)cc1,0,0.1852053,15129 -75560,CS(=O)(=O)c1ncc(CO)n1Cc1ccccc1,0,0.22071423,12784 -75584,O=S(=O)(Cc1ccccc1)Nc1ccc(Br)cn1,0,0.30095765,8757 -75607,O=C(Cc1ccccc1)NCC(=O)N1CCCCC1,0,0.08623553,21788 -75621,Cc1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C,0,0.27267727,9977 -75625,COc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C,0,0.077697285,22159 -75629,Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,0,0.16124739,16856 -75637,COc1c(Cl)cc(Cl)cc1CNCCO,0,0.36387575,6495 -75644,Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccccc4)CC3)nc12,0,0.45876586,4302 -75648,Fc1cc(F)cc(NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.3912042,5827 -75656,CN(CCOCCOc1ccc(Cl)cc1Br)Cc1ccccc1,0,0.55486953,2647 -75663,CC(C)(C)C(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.2090273,13493 -75671,CC(=O)N(C(C)=O)c1nc2nc(C)cc(C)n2n1,0,0.12937403,19086 -75677,O=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.49401838,3614 -75680,O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.45708108,4342 -75698,CCOc1ccccc1NC(=O)CNC(=O)Cc1ccccc1,0,0.15078643,17589 -75699,COc1ccc(NC(=S)Nc2ccccc2Cl)cn1,0,0.3227758,7865 -75748,Cc1ccccc1OCC(O)CN1CCN(C)CC1,0,0.20464216,13788 -75766,CCNC(=S)Nc1cccc(F)c1C,0,0.17163257,16109 -75767,Cc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1,0,0.5117052,3311 -75776,COc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1,0,0.3225479,7877 -75809,CCC(C)NCCOc1ccccc1-c1ccccc1,0,0.24656376,11253 -75827,COc1ccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c2c1,0,0.27209786,10019 -75832,CN(C)CCCCOc1ccccc1F,0,0.19508798,14406 -75857,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Cl,0,0.1331342,18814 -75878,O=C(O)CCCC(=O)NNC(=O)c1cccc(Br)c1,0,0.08733919,21729 -75889,COc1ccc(OC)c(NC(=O)C(C)Oc2ccc(Br)cc2)c1,0,0.31550905,8146 -75904,C=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1,0,0.22382785,12599 -75931,CC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.25711483,10746 -75965,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.14327587,18115 -75980,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.1991725,14124 -75982,S=C(NCc1ccco1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23312475,12047 -76003,C=CCc1ccc(OCCCCN2CC(C)CC(C)C2)c(OC)c1,0,0.2999331,8788 -76007,Fc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(F)c1,0,0.23262957,12073 -76018,CCC1CCCCN1C(=O)CSc1nc(N)cc(N)n1,0,0.1174725,19913 -76027,COC(=O)c1ccccc1NC(=O)Nc1cccc(C)n1,0,0.17048566,16206 -76029,CCOc1ccc(NC(=O)NCc2ccco2)cc1,0,0.25737065,10735 -76043,CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.23096876,12168 -76048,Cc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C,0,0.5264731,3078 -76054,N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O,0,0.42654917,4994 -76057,CC(C)C(=O)Nc1ncc(Cc2ccccc2Cl)s1,0,0.40394634,5503 -76078,Cc1ccc2oc(=O)n(CCOc3ccccc3C)c2c1,0,0.4623306,4235 -76086,CCNC(=S)NNC(=O)CC(C)C,0,0.18849309,14887 -76100,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C,0,0.27588755,9827 -76109,COc1ccc(C)c(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)c1,0,0.36051917,6598 -76140,COc1ccccc1NC(=O)Nc1ccccc1SC,0,0.27101985,10075 -76156,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCCC1,0,0.29085866,9159 -76162,O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccn1,0,0.74250036,770 -76166,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1,0,0.48095706,3854 -76177,CCOC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.22802189,12355 -76196,CCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1,0,0.13635054,18583 -76217,CCc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.34856364,6968 -76218,COc1cccc(NC(=O)N2CCCc3ccccc32)c1,0,0.32924607,7634 -76231,CC(NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(O)c1ccccc1,1,0.7256223,878 -76244,COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.16745408,16405 -76248,CC(C)N1CCC(NC(=O)NC2CCCCC2)CC1,0,0.25009817,11072 -76249,Cc1cc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1Cl,0,0.49377105,3619 -76250,Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C,0,0.29629508,8921 -76280,COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)o2)c1,0,0.18664157,15011 -76285,CCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.3190846,8007 -76291,CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.08887841,21647 -76302,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(C)(F)F,0,0.21823369,12941 -76308,CCOC(=O)c1cnc2ccccc2c1Nc1ccc(C(=O)O)cc1,0,0.34743324,7015 -76313,O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ncccn2)CC1,0,0.24630441,11267 -76324,CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccccc1,0,0.12703751,19260 -76335,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3F)CC2)n1,0,0.22968477,12251 -76336,CCC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2OC)CC1,0,0.26146322,10547 -76343,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1C,0,0.25982186,10630 -76356,Cc1cccc(OCCn2c(=O)oc3ccc(C)cc32)c1,0,0.450424,4465 -76361,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1,0,0.15846883,17067 -76363,COc1ccc(Cc2nnc(NC(C)=O)s2)cc1,0,0.22196327,12713 -76387,CCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1ccco1,0,0.14672303,17865 -76397,CCOc1cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)ccc1OC,0,0.42099985,5116 -76399,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c1,0,0.15627575,17220 -76400,COc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,1,0.29172906,9124 -76415,CCOC(=O)C(C)/C(C)=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,0,0.09493442,21311 -76419,CCOc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.23034787,12208 -76421,CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccn1,0,0.27251157,9991 -76445,O=C(Nc1ccccc1N1CCCC1)c1cccc(Cl)c1Cl,0,0.5675471,2483 -76453,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1,0,0.82414716,273 -76463,CN=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.21426657,13185 -76467,Cc1ccc(N/C=C/C(=O)c2cccs2)cc1,0,0.587475,2239 -76485,COc1cccc(NC(=O)NC2CCCc3ccccc32)c1,0,0.33226052,7521 -76521,FC(F)(F)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.285932,9372 -76523,S=C(Nc1ccccn1)Nc1ccccc1Cl,0,0.2156054,13102 -76528,O=[N+]([O-])c1ccc(C(O)CN=Cc2ccc(O)cc2O)cc1,1,0.5004015,3506 -76533,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21657987,13043 -76567,CCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.18397793,15229 -76631,COc1cc(NC(=S)Nc2ccc(OC(F)F)cc2)cc(OC)c1,0,0.4193166,5164 -76645,COc1ccc(NC(=S)Nc2ccccc2SC)c(OC)c1,0,0.3716112,6280 -76675,COc1cccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c1,0,0.15908,17017 -76676,O=C(NCc1ccco1)c1ccc(-c2cccc(Cl)c2)o1,0,0.32658225,7707 -76693,O=C(O)CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1,0,0.10074579,20968 -76694,COc1ccccc1CC(=O)NC1CCCc2ccccc21,0,0.26763996,10235 -76717,COc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.53208786,2989 -76732,N#Cc1nc(COc2ccccc2Cl)oc1N1CCCC1,0,0.4780786,3912 -76744,Cc1cc(C)c(CSc2ncnc3nc[nH]c23)c(C)c1,0,0.6776154,1238 -76752,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccccc2)cc1,0,0.1527645,17437 -76757,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O,0,0.096328676,21214 -76763,CCC(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.15492822,17302 -76778,O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1)NCc1ccccc1,0,0.18140261,15431 -76803,Cc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.15638737,17207 -76823,COC(=O)Nc1[nH]ncc1[N+](=O)[O-],0,0.18428475,15205 -76856,CCOCCCNC(=S)NCCCNc1nc2c(C)c(C)ccc2cc1C#N,1,0.8556652,153 -76864,NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.34634525,7051 -76875,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.4728449,4011 -76884,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.19886135,14148 -76885,CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1,0,0.38979748,5854 -76889,Cc1ccccc1NC(=O)NC1CCCCC1C,0,0.16637884,16478 -76906,Cc1ccc(NC(=O)NCc2ccncc2)cc1Cl,0,0.25837535,10691 -76914,CCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,1,0.48365554,3805 -76921,CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2,0,0.45215103,4437 -76924,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1,0,0.40783358,5395 -76926,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.18315142,15292 -76948,COC(=O)Cc1cc(=O)oc2cc(O)ccc12,1,0.21829234,12939 -76972,CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(C)cc1,0,0.27041635,10108 -76980,COCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.22828045,12335 -76982,CCOC(=O)C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N,0,0.11490784,20081 -76984,COc1cccc(C(=O)Nc2ccccc2OC(F)(F)F)c1,0,0.27886546,9687 -76987,Cc1cc2nc(C3CCN(C(=S)NCCCOC(C)C)CC3)[nH]c2cc1C,0,0.35403594,6798 -77017,COCCNC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.08051876,22053 -77019,Cc1ccc(OCC(=O)Nc2ccccc2N2CCCC2)c(C)c1,0,0.48758873,3727 -77036,CCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1,0,0.16665371,16459 -77048,CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1C,0,0.33442044,7443 -77051,COc1ccc(CCN(C)C(=O)C2CCN(Cc3ccccc3)CC2)cc1OC,0,0.2297868,12242 -77061,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.133938,18767 -77066,CCCNC(=O)N1CCN(Cc2ccco2)CC1,0,0.13312118,18816 -77068,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1,0,0.449291,4492 -77083,Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O,0,0.48917398,3688 -77093,Cc1cccc(C)c1OCC(=O)Nc1cccc(C(=O)O)c1,0,0.13746248,18508 -77106,CC(CC(=O)O)Nc1ccccc1O,0,0.14340855,18104 -77125,N#C/C(=C\c1ccc(OCC(N)=O)cc1)S(=O)(=O)c1ccccc1,0,0.4448612,4589 -77178,COc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1OC,0,0.20704186,13611 -77184,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)cc1,0,0.10203974,20897 -77206,Cn1c(=S)[nH]c(=O)c2ncc(=O)[nH]c21,0,0.21213189,13314 -77215,COc1ccccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.20199412,13960 -77231,Cc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3,0,0.34131724,7210 -77238,COc1ccc(CC2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC,0,0.18414792,15216 -77275,CC(C)c1cc(N=NC(N)=O)cc(C(C)C)c1O,0,0.3273971,7684 -77293,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.18020768,15506 -77295,COc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.31185243,8292 -77345,COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1C,0,0.3925572,5807 -77366,COc1ccccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.1146442,20102 -77373,O=C1OCCN1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl,0,0.5516338,2701 -77379,CCN1CC(CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1=O,0,0.34909716,6946 -77394,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl,0,0.7037929,1041 -77409,Cc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)c(C)c1,0,0.34122097,7213 -77448,O=C(CSCc1c(Cl)cccc1Cl)N1CCOCC1,0,0.13772517,18496 -77469,COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)c(F)c1,0,0.48468426,3784 -77481,CCCS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.2626552,10486 -77496,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC,0,0.19067457,14716 -77524,CCC(C(=O)O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.42503503,5032 -77544,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.3880613,5892 -77548,O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccco1,0,0.4157777,5227 -77551,C=CCNC(=S)NC(=O)c1oc2ccccc2c1C,0,0.23546936,11903 -77570,CCn1ccnc1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F,0,0.5994122,2095 -77576,COc1ccc(-c2nn(-c3ccccc3C)cc2CNC(C)Cn2cncn2)cc1F,0,0.53239423,2985 -77579,CC(C)Cc1nc(SCC(=O)Nc2nnc(CC(C)C)s2)n[nH]1,0,0.11225933,20253 -77595,COc1cccc(-n2cc(CN(C)Cc3nc(Cc4cccc(F)c4)no3)cn2)c1,0,0.38122314,6069 -77599,C=CCc1c(O)c(CC)cc2c(C)cc(=O)oc12,0,0.5504984,2721 -77634,COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccc(OC)c(OC)c2)CCOCC1,0,0.17570414,15826 -77638,CC(=O)c1ccc(NC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)cc1,0,0.16367345,16690 -77668,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.33527246,7413 -77670,Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.31740093,8068 -77671,COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.21365178,13222 -77674,N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)NCc1ccccc1,1,0.66051406,1400 -77675,O=S(=O)(c1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1,0,0.193289,14535 -77689,Cn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.24018623,11627 -77698,COC(=O)COc1cccc(NC(=O)c2cccc(C)c2)c1,0,0.18131284,15437 -77706,NS(=O)(=O)c1ccc(CCNC(=O)CSCc2ccccc2)cc1,0,0.114660814,20101 -77737,Cc1cc(C)nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1,0,0.7431154,766 -77741,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1,0,0.5175285,3206 -77745,CC(=O)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1,0,0.26104066,10568 -77755,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(C)s2)CC1,0,0.22665773,12437 -77762,CC(C)N(Cc1cn(C)nc1-c1cccc(Cl)c1)Cc1nccn1C,0,0.5755879,2389 -77787,COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.22672637,12431 -77817,COCCN(Cc1cn(C)nc1-c1ccccc1F)C(C)C,0,0.27518615,9864 -77824,C=C(C)CN(CC)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.07732335,22177 -77833,Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,0,0.37787524,6145 -77837,Cc1cc(C)n(CC(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n1,0,0.13689843,18549 -77852,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C(F)(F)F)N3CCC[C@@]123,0,0.2062569,13662 -77862,CCn1nc(C)c(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1C,0,0.29763177,8883 -77869,CC(=O)c1cccc(CN2CCN(C3CCCCC3)C(CCO)C2)c1,0,0.17721894,15714 -77898,CC(C)CCN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO,0,0.40963665,5361 -77903,CC(=O)NCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.18245852,15351 -77906,COCCN1CCN(Cc2nc(Cc3ccc(OC)c(OC)c3)no2)CC1,0,0.08239934,21967 -77925,COc1ccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c(OC)c1,0,0.20527144,13743 -77926,CSc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.3137361,8221 -77934,OCCC1CN(Cc2c(F)cccc2Cl)CCN1C1CCCCC1,0,0.16394696,16669 -77935,COc1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1,0,0.25793183,10711 -77949,CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)CC1CCO,0,0.34405047,7130 -77980,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.06897917,22499 -77982,CC(=O)c1cc(CN2CCN(CCC(C)C)C(CCO)C2)cs1,0,0.263231,10462 -78001,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1,0,0.1113096,20323 -78051,O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCO1,0,0.0847208,21853 -78168,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N3CCC[C@@]123,0,0.1957038,14366 -78184,Cc1cc(C)n(CC(C)NC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.12759909,19224 -78202,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1,0,0.11569079,20033 -78224,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)Cc1nccn1C,0,0.60853404,1974 -78225,OCCC1CN(Cc2cccn2-c2nccs2)CCN1Cc1ccccc1,0,0.27760068,9750 -78243,CC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.16352768,16703 -78280,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.2250865,12527 -78303,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccc(C)n2)c(OC)c1,0,0.086542465,21777 -78332,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.092520416,21444 -78381,CCOc1ccc(CN2CCN(Cc3c(C)nn(CC)c3C)CC2CCO)cc1,0,0.32942036,7627 -78384,Cc1ccc(-n2cc(CNC(C)Cn3cncn3)c(-c3ccc(F)cc3)n2)cc1,0,0.47701684,3927 -78430,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1,0,0.07635447,22216 -78437,OCCCC1CCCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.22705829,12413 -78439,CC(C)CCN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.26545757,10341 -78442,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)COC)CC1,0,0.100903474,20961 -78445,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccnn2C)C1,0,0.14165,18218 -78451,CCOC(=O)C1(Cc2cccc(F)c2)CCN(CCCn2cccn2)CC1,0,0.19818327,14188 -78462,COC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.1569882,17168 -78472,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1cccc(OC(F)(F)F)c1,0,0.12994553,19046 -78473,CC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.093730904,21377 -78482,COCC1CCCN(Cc2nc(Cc3ccccc3)no2)C1,0,0.15044557,17609 -78500,COC(=O)c1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.21423666,13188 -78513,CCN(Cc1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.13469453,18696 -78531,COc1cccc(C(=O)C2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1,0,0.1380205,18479 -78535,CC(=O)Nc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)cc1,0,0.37285864,6258 -78554,COc1cccc(CNC(=O)CCC2CCCN(C(=O)CCc3c(C)noc3C)C2)c1,0,0.11543134,20050 -78584,CCc1ccc(CN(C)C(=O)CCc2nnc(CCc3cccc(OC)c3)o2)nc1,0,0.20598486,13685 -78664,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1C,0,0.1102829,20388 -78707,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.33047226,7587 -78751,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccoc2)CC1,0,0.20949456,13465 -78763,CC(=O)c1cccc(CN2CCN(C(C)C)C(CCO)C2)c1,0,0.23169985,12130 -78785,CSc1ccc(C(=O)C2CCCN(C)C2)cc1,0,0.24058643,11606 -78811,CC(C)=CCCC(C)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1,0,0.30864063,8441 -78815,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.18792814,14929 -78826,O=C(CCC1CCCN(C(=O)c2cccs2)C1)N1CCN(c2ccccn2)CC1,0,0.15067995,17591 -78864,CC(C)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1CCO,0,0.33629197,7377 -78884,CCOC(=O)C1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1,0,0.12364,19490 -78937,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1ccon1,0,0.08151823,22007 -78941,CCCn1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(C)n1,0,0.26426053,10408 -78975,Cc1cc(Cl)ccc1C(=O)C1CCCN(Cc2ccon2)C1,0,0.22536488,12508 -78982,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)c(F)c1,0,0.31933042,8000 -78985,Cc1cc(C)n(CCN(C)Cc2cn[nH]c2-c2ccc(F)cc2F)n1,0,0.35714388,6701 -78988,Cn1cc(CN2CCC(O)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.47537586,3961 -78994,O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccccc1F,0,0.1267191,19276 -78997,CC(=O)c1cccc(CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.34937248,6934 -79041,CC(C)(C)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.21688063,13024 -79100,CN(CCc1cnn(C)c1)Cc1nc(Cc2ccccc2)no1,0,0.12916909,19098 -79104,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.137717,18497 -79122,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1F,0,0.17252663,16034 -79137,COc1cc(CN2CCCC(C(=O)c3ccccc3SC)C2)cc(OC)c1,0,0.275714,9840 -79164,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.11802774,19877 -79180,O=C(NCC1CCCN(C(=O)c2cscn2)C1)c1ccccc1Cl,0,0.16164798,16829 -79207,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2ccoc2C)CC1,0,0.17401245,15928 -79210,CCN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.081053734,22022 -79219,COc1cc(Cl)c([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc1OC,0,0.6002203,2076 -79245,COc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.14363196,18086 -79262,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2)cc1,0,0.052428853,22883 -79279,Cc1ccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.5229455,3138 -79297,COc1cc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc(OC)c1OC,0,0.503891,3445 -79322,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.30228367,8712 -79384,CCOc1ccccc1CN1CCN(Cc2nc3c(s2)CCCC3)CC1CCO,0,0.46853393,4104 -79410,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1ccccn1,0,0.07111503,22422 -79411,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.06788826,22527 -79416,C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.087609604,21717 -79417,COc1ccc(C(=O)C2CCCN(S(=O)(=O)C(C)C)C2)c(C)c1,0,0.17464902,15883 -79446,CCn1ccnc1CNCc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1,0,0.629567,1723 -79457,COCc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)o1,0,0.31992802,7977 -79467,CSc1ccc(C(=O)C2CCCN(Cc3cnc(SC)nc3)C2)cc1,0,0.26485062,10379 -79477,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCC(C)O,0,0.5248208,3111 -79513,CC(C)CCN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.320229,7968 -79524,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccc(F)cc1,0,0.30839106,8452 -79541,CCn1ccnc1CN(C)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.10031806,20996 -79582,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)cc1F,0,0.1424281,18165 -79651,CC(C)N1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.24581416,11297 -79652,COc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.2660704,10306 -79720,CCOC(=O)C1(CCOC)CCN(C(=O)c2ccccc2-c2cccc(C)c2)CC1,0,0.25041175,11056 -79785,COc1cccc(CC(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.18220215,15372 -79837,COc1ccc(-n2cc(CN(C)CCO)c(-c3cccc(F)c3)n2)cc1,0,0.66660637,1330 -79859,Cc1ccc(C)c(-n2cc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(-c3ccccc3)n2)c1,0,0.7442385,759 -79862,Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccc(F)cc3)N3CCC[C@@]23C1=O,0,0.5336394,2966 -79972,CCCOc1ccc(CCC(=O)O)cc1,0,0.18153541,15421 -79992,Cc1nn(CC(=O)O)c(C)c1[N+](=O)[O-],0,0.119153544,19797 -80000,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.18642679,15025 -80001,O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2,0,0.10681525,20614 -80004,Cc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15417656,17353 -80013,Cc1ccnc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1,0,0.20451927,13794 -80037,CC(C)N(C(=O)CSc1nc2ccccc2c(=O)[nH]1)C(C)C,0,0.17069325,16189 -80040,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)o2)s1,0,0.4094188,5365 -80059,Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl,0,0.27048948,10105 -80070,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.33578086,7395 -80082,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.2994663,8810 -80091,N#Cc1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1,0,0.23025222,12216 -80100,CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)cc1,0,0.1747818,15876 -80107,COc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(C(=O)NCc2ccco2)C(C)C)cc1,0,0.13298227,18828 -80116,CCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.2648898,10374 -80121,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccco2)cc1,0,0.1585572,17063 -80123,C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.12695377,19265 -80137,O=C(O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.47098264,4046 -80149,C=CCC1(N(C(C)=O)c2ccccc2C)CCCCC1,0,0.12729748,19245 -80163,Oc1ccc(NC(=S)Nc2ccc(O)cc2)cc1,0,0.4277518,4972 -80182,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1,0,0.32236242,7888 -80189,Cc1[nH]c(=O)c(C#N)c(C)c1[N+](=O)[O-],0,0.3982505,5673 -80200,Oc1c(Br)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,0,0.6337016,1677 -80206,O=C(O)/C=C\C(=O)Nc1ccc(OC(F)F)cc1,0,0.33163422,7541 -80209,Cc1ccc(S(N)(=O)=O)c(C)c1N1CCCC1=O,0,0.2071625,13602 -80251,Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.47514376,3966 -80264,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F,0,0.66314775,1368 -80268,COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2OC)CC1,1,0.30023926,8780 -80284,COc1cc(-c2nnco2)cc(OC)c1OC,0,0.18483746,15156 -80315,O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1,0,0.3116778,8299 -80322,CCCN(CCC)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1,0,0.32253078,7880 -80325,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.66080546,1395 -80342,O=C(O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.12790588,19205 -80352,CSc1nc(-c2ccccc2)c(C#N)c(=O)n1C,0,0.50487125,3428 -80353,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17978048,15540 -80377,Cc1cccn2cc(COc3cccc([N+](=O)[O-])c3)nc12,0,0.43655768,4781 -80385,Cc1ccc(NCCCCO)cc1C,0,0.2368839,11812 -80387,C/C(=N/NC(N)=S)c1ccc(Br)s1,0,0.23210159,12104 -80388,COc1cc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1OC,0,0.2585535,10685 -80394,O=C(Nc1ccccc1OC(F)(F)F)c1ccc([N+](=O)[O-])cc1,0,0.3393243,7279 -80412,O=S(=O)(Nc1nccs1)c1ccc(Br)cc1,0,0.31027207,8371 -80422,CCCCCc1ccc(-c2ccc(OC)cc2)nc1,0,0.5056258,3418 -80431,COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.21823274,12942 -80432,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)cc1,0,0.13947536,18369 -80455,C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2,1,0.81403184,314 -80486,CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3,0,0.47288612,4010 -80546,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1,0,0.2403151,11620 -80552,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1,0,0.3897064,5859 -80553,Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1C,0,0.1603681,16913 -80565,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.32163602,7916 -80566,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(C(F)(F)F)ccc1Cl,0,0.11065511,20362 -80568,CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.3120764,8279 -80574,CCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1,0,0.28433716,9434 -80591,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15434463,17338 -80593,O=C(O)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.21647972,13053 -80600,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.37154981,6282 -80601,CC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.23692009,11809 -80604,CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1,0,0.5079902,3374 -80611,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.11784846,19891 -80617,O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.1801208,15513 -80624,CC(C)Cn1c(S(=O)(=O)O)nc2ccccc21,0,0.3003575,8770 -80629,COC(=O)CCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.093866326,21374 -80638,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1OC,0,0.22623506,12454 -80644,CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.2987565,8846 -80647,CCn1nc(C)c(CCC(=O)O)c1C,0,0.13235909,18875 -80652,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.50855947,3364 -80653,COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(C)n1,0,0.26526898,10350 -80667,COc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.1011999,20944 -80670,Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1,0,0.39778402,5683 -80706,CCOC(=O)c1c(C)cc(C)[nH]c1=O,0,0.19568591,14367 -80730,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.1303326,19011 -80764,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccc(O)cc1,0,0.58346653,2288 -80767,O=C(O)COCC(=O)Nc1ccccc1-c1ccccc1,0,0.14630659,17897 -80777,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16737211,16410 -80781,CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.10460416,20755 -80805,CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.48102844,3851 -80825,COc1ccccc1C1CC(c2ccco2)=NN1S(C)(=O)=O,0,0.28176033,9563 -80851,CC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1,0,0.3039586,8640 -80853,CC(Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O,0,0.16770299,16388 -80863,Cc1cccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)c1,0,0.27308348,9961 -80872,CC1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4)coc23)CC(C)O1,0,0.54546547,2803 -80874,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC,0,0.27381387,9929 -80884,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.12152683,19633 -80904,COc1cc(S(=O)(=O)N2CCOCC2)ccc1N,0,0.17693837,15729 -80918,CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.4109191,5328 -80945,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1,0,0.31698775,8084 -80962,Cc1cc(N)n(-c2ccc(C(=O)O)cc2)n1,0,0.077748366,22156 -80975,CC(C)(C)c1ccc(-c2ncccc2O)cc1,0,0.5084682,3366 -80987,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.19957949,14099 -80995,COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)=O)cc1OC,0,0.28926352,9234 -81013,Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.08457056,21861 -81020,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.2055964,13721 -81025,Cc1oc(C(C)(C)C)c(CN2CCOCC2)c1C(=O)O,0,0.18336543,15278 -81037,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(C)C)cc2c1,0,0.39922997,5644 -81048,Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1,0,0.3980007,5677 -81050,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCC(=O)O)cc2)cc1,0,0.0888069,21651 -81063,COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC,0,0.4410076,4681 -81071,Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,0,0.5203527,3172 -81088,NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.13616596,18593 -81090,Cc1[nH]nc(Nc2ccc(O)cc2)c1[N+](=O)[O-],0,0.35953885,6624 -81091,CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.65088993,1480 -81101,O=C(O)CCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.112861015,20214 -81108,CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1,0,0.22044608,12804 -81113,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15215819,17478 -81130,CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)CC1,0,0.14640126,17890 -81131,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18566005,15088 -81132,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.12937981,19085 -81150,CCCNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.3599586,6613 -81164,COCc1cc(C)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c1C#N,0,0.4175825,5200 -81168,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1Cl,0,0.123797856,19475 -81212,Cc1ccc(Nc2ncnc3ccccc23)cc1,0,0.5230855,3131 -81219,NC(=O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1,0,0.1503754,17616 -81222,O=C(O)CSc1nccc2ccccc12,0,0.16630653,16481 -81223,O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl,1,0.78472453,479 -81232,Cc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.89759964,74 -81250,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,0,0.1717059,16105 -81254,CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12,0,0.74155164,777 -81255,Cc1cc(NCc2ccncc2)ccc1Br,0,0.32967043,7617 -81268,COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.3978459,5682 -81280,CC(C)C(Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.30932823,8409 -81285,CC(CC(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1,0,0.33644485,7374 -81292,Cc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.15632471,17219 -81306,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1,0,0.2113748,13351 -81315,CCOC(=O)C(=CN=C(N)Nc1nc2ccccc2o1)C(=O)OCC,0,0.36039612,6602 -81335,CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)O,0,0.2525836,10951 -81361,CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.16015154,16926 -81383,c1ccc(NC2=Nc3cccc4cccc2c34)cc1,0,0.8085704,343 -81402,CC(=O)Nc1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1,0,0.49278477,3636 -81410,O=C(O)CCC(=O)Nc1cccc2cccnc12,0,0.16495326,16591 -81441,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2,0,0.3041679,8630 -81451,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.15841027,17072 -81460,C/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1)c1ccccc1O,0,0.52544796,3095 -81462,O=C(O)CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.065856904,22601 -81466,COc1ccc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1,0,0.56553537,2505 -81469,Cc1ccnc(-n2c(C)cc(C=O)c2C)c1,0,0.44970083,4475 -81494,COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.1118052,20287 -81505,O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-],0,0.20107138,14024 -81514,COc1ccccc1Nc1ccc([N+](=O)[O-])cn1,0,0.37738788,6155 -81522,Cc1cc(F)ccc1NCc1ccccc1[N+](=O)[O-],0,0.3680828,6381 -81551,CCCC1=[N+](CC(C)=O)CCn2c(C)ccc21,0,0.20297979,13898 -81565,COCCNC(=O)C(=O)Nc1ccc(Cl)cc1C,0,0.17394295,15935 -81568,C=C(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.33933762,7278 -81574,COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.2518429,10985 -81588,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.08277989,21949 -81592,NC(=S)NC1CCS(=O)(=O)C1,0,0.14073238,18269 -81595,COc1ccc(C/C(N)=N/OC(=O)c2cccs2)cc1,0,0.21086034,13383 -81613,Cc1cnc(NC(=O)CSc2nnc(N)s2)s1,0,0.18781991,14934 -81614,O=c1[nH]c2ccc(S(=O)(=O)NCCO)cc2[nH]1,0,0.099995725,21013 -81635,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.2545929,10856 -81652,C=CCOc1ccccc1CNc1ccc2[nH]c(=O)[nH]c2c1,0,0.41242632,5299 -81666,Cc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1C,0,0.48545533,3767 -81669,CC(=O)Nc1cccc(N=NN2CCOCC2)c1,0,0.135451,18646 -81699,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccoc1,0,0.4065832,5422 -81710,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl,1,0.6561486,1441 -81711,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.6618669,1385 -81712,CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-],0,0.28144857,9581 -81754,NS(=O)(=O)c1ccc(NC(=S)NC2CC2)cc1,0,0.19582571,14355 -81756,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.6321585,1693 -81762,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1,0,0.05097479,22909 -81763,Cc1nnc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)c(C)cc4n3)n2)s1,0,0.34221825,7182 -81776,CC1=[N+](CC(=O)c2ccccc2)CCn2cccc21,0,0.30933133,8408 -81786,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1868261,14998 -81792,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCOCC1,0,0.36940944,6344 -81805,CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.09110616,21521 -81820,CCOc1ccc(N=C2NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1,0,0.3909629,5831 -81833,COc1ccc(CCNS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2C)cc1OC,0,0.17010568,16230 -81846,O=C(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1,0,0.6618688,1384 -81875,O=Cc1cccn1-c1cccc([N+](=O)[O-])c1,0,0.32593855,7735 -81882,CCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Br)cc2)C1,0,0.401715,5567 -81885,CC(N=C1NC(C)(C)Cc2ccccc21)C(=O)O,0,0.15316908,17406 -81910,COc1cc(NC(=O)Cc2ccccc2)c(C(=O)O)cc1OC,0,0.1081339,20526 -81940,COCCNC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.3125949,8255 -81963,COc1cc(/C=N/NC2=NC(C)(C)Cc3ccccc32)cc(OC)c1OC,0,0.7110265,984 -81979,Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)nc1,0,0.7185636,928 -81987,O=C(NCCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.20666733,13635 -81988,CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1CCCO1,0,0.6331352,1679 -81989,O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl,1,0.87267065,116 -81992,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.09002359,21590 -81993,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.10851478,20497 -82000,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(OC)c1OC,0,0.51753986,3204 -82001,CCOC(=O)C(=O)Nc1nccs1,0,0.2386467,11712 -82007,CC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O,0,0.13164817,18915 -82051,Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C,1,0.52462864,3112 -82074,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1,0,0.36898446,6362 -82080,CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S,0,0.5601819,2585 -82090,COc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1,0,0.19328924,14534 -82109,COCCNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1,0,0.51417667,3279 -82126,C=CCn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.35726354,6693 -82131,NS(=O)(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.24587494,11294 -82145,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.11051849,20370 -82165,CN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1nccs1,0,0.20749258,13579 -82178,COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1,0,0.3167727,8095 -82185,Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CCC3)cc1,0,0.32934517,7631 -82218,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.25139847,11011 -82228,CC1=CC(C)(C)[N+](C)(C)c2ccc(C)cc21,0,0.3484981,6970 -82231,C/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1,0,0.47477108,3971 -82237,Cc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)NC1=O,0,0.63380295,1676 -82255,Cc1n[nH]c(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.4247126,5036 -82262,NC(=O)N/N=C/c1cccc(OCc2ccc(F)cc2)c1,0,0.4185994,5177 -82263,Cc1cc(SCC(=O)O)nc2ccccc12,0,0.20160891,13988 -82277,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.4366663,4775 -82286,Fc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,0,0.44923452,4495 -82314,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(O)cc1,0,0.17173357,16104 -82322,NC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.10753766,20566 -82323,Nc1ccc2nn(-c3ccccc3)nc2c1,1,0.6594246,1407 -82326,S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.4675425,4128 -82335,CC(=O)Cc1nsc(Nc2ccc(C)cc2)n1,0,0.24278763,11460 -82354,COc1ccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c(OC)c1OC,0,0.55986196,2589 -82361,S=C(Nc1ccccc1)Nc1ccccc1Br,0,0.31999713,7974 -82387,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1,0,0.60165787,2049 -82401,COc1ccc(OCC(=O)N2CCN(Cc3ccc(SC)cc3)CC2)cc1,0,0.26477104,10385 -82428,CCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.27655616,9795 -82430,C=CCn1c(Cc2ccccc2)n[nH]c1=S,0,0.113076836,20201 -82438,CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.19930409,14116 -82457,O=c1[nH]c2ccccc2nc1/C=C/c1ccc(Cl)cc1,1,0.8817254,92 -82479,Cc1cc(C)c(NC(=O)c2cc(C(=O)O)ccc2C(=O)O)c([N+](=O)[O-])c1,0,0.18631569,15034 -82480,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1,0,0.49203947,3649 -82481,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(C)=O,0,0.4234509,5065 -82487,C=CCn1c(CCc2ccc(OC(C)C)cc2)n[nH]c1=S,0,0.18642265,15026 -82497,CNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,0,0.36030394,6605 -82503,COc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1,0,0.1976501,14222 -82517,COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc2ccccc2c1,0,0.20324722,13880 -82520,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12,0,0.39021882,5844 -82523,C=CCN1C2CCCC1CC(NC(=O)Nc1cc(C)cc(C)c1)C2,0,0.21244426,13293 -82533,COc1ccc(Cl)cc1-c1csc(N)n1,0,0.53004384,3017 -82539,CC(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.18744875,14964 -82551,COc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.38528895,5961 -82562,COc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3cccc(OC)c3OC)NC(C)=O)CC2)cc1,0,0.10639161,20651 -82575,COc1ccc(-c2noc(-c3ccoc3C)n2)cc1,0,0.24635151,11261 -82588,COC(=O)CSc1nc(C)cc(C)c1C#N,0,0.31354997,8229 -82592,Cc1ccc(C)c2sc(N)nc12,0,0.37773007,6150 -82614,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1,0,0.4233979,5069 -82616,CCCCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.07873641,22114 -82629,Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)O)cc2)c1,0,0.6081604,1978 -82659,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,0,0.20514987,13755 -82673,O=C1NC(=Nc2ccc(O)cc2)S/C1=C/c1ccco1,1,0.7249224,885 -82687,CC1Cc2ccccc2N1C(=O)CSc1nccc(=O)[nH]1,0,0.11981514,19746 -82691,O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.27216735,10014 -82731,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCCO3)c1,0,0.13369362,18789 -82739,CCCC(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.08880545,21652 -82743,Cc1ccnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.1815534,15420 -82758,COc1ccc(Cn2nnnc2CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.39716816,5702 -82770,COc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.47423247,3984 -82777,Nc1c(NCCc2ccccc2)c2ccccc2oc1=O,0,0.61269313,1923 -82789,COc1ccccc1CN1CCNC(=O)C1CC(=O)O,0,0.07892339,22106 -82816,COc1cc(C=O)ccc1OCC(=O)N1CCCC1,0,0.20480797,13774 -82850,O=c1c2ccccc2[nH]c2ccc(F)cc12,1,0.47719544,3922 -82852,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC,0,0.105372004,20718 -82855,CC1(C)Cc2ccccc2C(=NCC(=O)O)N1,0,0.18258353,15337 -82856,CCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1CC,0,0.2923329,9099 -82876,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,0,0.26391375,10424 -82881,S=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1,0,0.4768475,3932 -82894,COc1ccc(C(=O)Nc2cc(C)on2)cc1[N+](=O)[O-],0,0.21490903,13143 -82896,CCNc1nc(NCC)nc(N(C#N)C(C)C)n1,0,0.3307082,7578 -82924,COCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.22699836,12417 -82926,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1,0,0.21949627,12856 -82945,N#Cc1nc(-c2ccccc2)oc1NCCCn1ccnc1,0,0.29647163,8915 -82946,N#Cc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.331093,7559 -82965,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1,0,0.08166431,22000 -82974,COc1ccc(CNc2nc3ccccc3n2C)c(OC)c1,0,0.47732353,3920 -82975,COCC(=O)N(CCN(C)C)Cc1cc2cc3c(cc2nc1Cl)OCO3,0,0.42416796,5049 -82980,COP(=O)(OC)C(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.28270134,9507 -82984,CSc1ccc(C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.34962144,6922 -83012,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.115688264,20035 -83013,Cc1nn(-c2ccccc2)c(C)c1CN,0,0.18532537,15117 -83058,CCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.2661432,10303 -83069,CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.37882054,6116 -83074,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.65349346,1465 -83082,Cc1cc(Cl)c2ccc3ccccc3c2n1,0,0.7336644,820 -83102,CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,1,0.93101096,29 -83140,OCCNCC12CC3CC(CC(C3)C1)C2,0,0.34943244,6933 -83152,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OC(C)C,0,0.35242012,6842 -83162,CCc1nnc(NC(=O)CSc2nnnn2-c2cccc(C(C)=O)c2)s1,0,0.28751206,9318 -83167,COCCNC(=O)C(c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21,0,0.1389295,18416 -83168,CCCCOCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.21526985,13122 -83174,COc1cc(N2CCCC2)ccc1C=O,0,0.38532865,5958 -83175,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,0,0.18596414,15067 -83176,CN(C)c1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.12243632,19573 -83199,Cc1cc(C)nc(NCCO)n1,0,0.18450344,15189 -83222,COc1cc(OC)cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.14846039,17748 -83245,COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C,0,0.37916237,6110 -83246,CC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,0,0.31475836,8177 -83270,O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)NCc1ccccc1,0,0.17063285,16194 -83277,CCOCCCNC(=S)N1C2CCC1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2,0,0.16885003,16321 -83278,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.903597,66 -83301,O=C(NCCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.14401542,18061 -83327,Cc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.30486736,8595 -83335,Cc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.08715199,21737 -83361,CC(C)(C)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.32646805,7713 -83395,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)NCc2cccs2)cc1,0,0.17149982,16122 -83416,COc1ccccc1/C=C/C1NC(=O)NC(C)=C1C(=O)OC(C)C,0,0.75252026,705 -83418,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1C,0,0.12949082,19078 -83420,CNC(=O)CSc1nnc(-c2ccccc2)n1C,0,0.1083981,20506 -83425,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.10763444,20560 -83462,Cc1cccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)c1,0,0.15137549,17543 -83469,COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC,0,0.3708826,6301 -83492,Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2ccccc2F)CC1,0,0.114073396,20141 -83493,O=C(c1c(F)cccc1F)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.14657985,17880 -83500,CC(=O)Cc1nsc(NC(=O)c2ccc(F)cc2)n1,0,0.2790752,9682 -83536,Cc1c(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.14217669,18183 -83558,COCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O,0,0.3880221,5895 -83581,NC(=O)N/N=C/C=C/c1ccccc1,0,0.29906556,8832 -83591,S=c1nc(-c2ccccc2Cl)[nH][nH]1,0,0.27317113,9958 -83599,CC1(C(=O)N/N=C/c2ccccc2)CC1(Br)Br,0,0.24158838,11536 -83607,C=CCNC(=S)N1CCOCC1,0,0.077127814,22187 -83638,COCCNC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.4958507,3585 -83647,CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.31309617,8242 -83651,O=C(COc1ccccc1Br)Nc1ccccc1C(F)(F)F,0,0.38259885,6031 -83652,CC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,0,0.35178855,6858 -83653,N=c1n(Cc2ccccc2Cl)c2ccccc2n1CC(O)c1ccco1,0,0.76863986,575 -83672,CCc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.24736841,11208 -83701,COC(=O)CNC(=O)c1cc(OC)cc(OC)c1,0,0.13461559,18703 -83746,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.18505915,15140 -83752,O=C(CC(=O)N/N=C/c1ccccc1)NCc1ccccc1,0,0.17967473,15549 -83778,Cc1ccc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.12771787,19221 -83779,CCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.3875074,5907 -83786,CCOC(=O)N1c2ccccc2Sc2ccccc21,0,0.47344702,3997 -83796,COc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1,0,0.26342478,10452 -83797,CN(C)CCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.23312734,12046 -83798,CC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.3016806,8730 -83824,O=C1C(=O)N(CC2CCCO2)C(c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccccc1,0,0.19071403,14714 -83848,C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1,0,0.5463472,2784 -83943,CC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C,0,0.388834,5876 -83961,COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])cc1OC,0,0.34635243,7049 -83962,C=CCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1,0,0.10162444,20920 -83965,COc1cccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)c1,0,0.15217526,17477 -83974,Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0,0.42300913,5075 -83984,COc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1,0,0.34894466,6955 -84021,COc1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC,0,0.12255953,19558 -84034,C=CCc1c(C)nc2c(OC)cccc2c1Cl,0,0.5788426,2343 -84038,CCN(CC)C(=O)C1CCCN(c2ccccc2[N+](=O)[O-])C1,0,0.12493941,19398 -84052,CCOc1ccccc1Cn1c(=O)sc2ccccc21,0,0.42846465,4959 -84079,CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1,0,0.46948522,4080 -84083,COc1ccccc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15392254,17370 -84085,CSc1ccc(/C=N\NC(=O)CC(=O)NC(C)C)cc1,0,0.2121746,13308 -84101,COC(=O)CNc1cccc(C(F)(F)F)c1,0,0.19307195,14548 -84114,Cc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C)c1,0,0.14480522,17993 -84156,COc1ccc(-c2csc3nc(-c4ccccc4)oc(=O)c23)cc1OC,0,0.80740124,348 -84163,Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1,0,0.14511386,17971 -84199,Cc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1,0,0.15100558,17574 -84208,CCc1nnc(NC(=O)Cc2cccs2)s1,0,0.21559736,13103 -84216,CC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1,0,0.3873258,5910 -84218,CCC(CC(C)(C)O)C(=O)NNC(=S)Nc1ccccc1,0,0.15383975,17376 -84254,NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1,0,0.34679365,7036 -84255,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.09143484,21501 -84256,COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1,0,0.16252589,16771 -84257,NC(=O)C(=O)NCCCN1CCOCC1,0,0.07943615,22091 -84267,COc1ccc(SCCc2ccncc2)cc1,0,0.30360448,8655 -84272,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2,0,0.31081903,8338 -84325,CC(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.2057302,13709 -84327,Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC(C)C,0,0.7088916,1000 -84350,CCN(CC)c1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.48626882,3756 -84396,CCOC(=O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1,1,0.738394,796 -84409,CC(C)N(C(=O)Cn1c(Cl)nc2ccccc21)C(C)C,0,0.25130823,11014 -84430,CCc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1,0,0.16341807,16711 -84463,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCOCC1,0,0.12097003,19668 -84477,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1,0,0.23567891,11888 -84489,CC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.46858853,4101 -84502,COc1ccc(C(=O)ON=C2CCN(C)CC2)cc1,0,0.22376662,12606 -84511,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCCO,0,0.13778101,18492 -84532,CCOC(=O)C(=O)Nc1cc(C)on1,0,0.15455058,17327 -84585,Cc1nc2ccccc2n1CC(=O)NN,0,0.24440713,11368 -84595,CC(C)OCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.22958069,12259 -84598,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccccc2)cc1,0,0.11968365,19762 -84599,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)Cc1ccccc1,0,0.16542718,16560 -84604,CC(C)(C)c1nnc(NC(=S)Nc2ccccc2)s1,0,0.25859362,10682 -84606,CC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,0,0.4984886,3541 -84611,COc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1,0,0.4988429,3534 -84633,C/C(CC(=O)Nc1ccc(C)cc1C)=N\NC(=O)C(C)C,0,0.11845676,19845 -84659,CC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1,0,0.42717865,4983 -84703,CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1,0,0.5143086,3277 -84706,COCCNCCOc1ccc(C)cc1[N+](=O)[O-],0,0.24583869,11295 -84719,Cc1cc(C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,0,0.6137929,1907 -84726,COc1ccccc1C(=O)N=C1NC(=O)CC2C(=O)NCCN12,0,0.2035107,13860 -84744,Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C#N,0,0.44986048,4472 -84747,COC(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.19743964,14234 -84773,O=C(O)c1ccc(CSc2nnc(COc3ccccc3)o2)cc1,0,0.14427488,18039 -84822,COC(=O)CSc1nc2cc3c(cc2cc1C)OCO3,0,0.41965726,5153 -84830,CC(C)c1ccc(CNC(=O)C(=O)Nc2nccs2)cc1,0,0.257689,10720 -84864,Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3,0,0.664342,1349 -84866,c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.35964626,6621 -84877,CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.24756642,11188 -84894,CC(=O)OC1(c2ccccc2)CCN(C)CC1(C)C,0,0.1861419,15052 -84897,Cc1ccc(C)c(NCc2ccccc2CO)c1,0,0.38589114,5950 -84923,CCCCNC(=O)Cc1ccc(Br)cc1,0,0.11655004,19990 -84937,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2ccccn2)c2ccccc2)cc1,0,0.3158342,8133 -84942,COc1cc(C)nc(N2CCCC(C(=O)Nc3ccc(Br)cc3)C2)n1,0,0.36219043,6541 -84955,O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)NCc1ccco1,0,0.366876,6423 -84960,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)c(F)c2)CC1,0,0.06680017,22565 -84961,CC(C)CCNC(=O)C(c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.15219234,17476 -84972,COc1ccccc1N1CCN(c2ccc(Cl)nn2)CC1,0,0.32641265,7715 -84993,Cc1nc(N2CCC(C)CC2)c(C#N)c(C)c1[N+](=O)[O-],0,0.46769565,4126 -85004,NC(=O)CCN1CCCCC1,0,0.17256345,16026 -85016,CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1,0,0.7594573,658 -85023,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(Br)cc2)cc1,0,0.14201896,18193 -85027,COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1OC,0,0.16397177,16666 -85054,CCCCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],0,0.22774668,12375 -85093,O=C(c1ccco1)N(Cc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1,0,0.45620218,4361 -85108,CCCCCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.25053534,11052 -85109,COC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.12904097,19112 -85117,C=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.29988837,8790 -85152,CCn1c2ccccc2c(=O)c2ccccc21,1,0.6354366,1651 -85160,CCOC(=O)c1c(C)[nH]c(C(=O)CC(=O)OC)c1C,0,0.20075783,14034 -85174,c1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1,0,0.50897586,3356 -85195,CCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.19424051,14475 -85196,Cc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N2CCOCC2)n1,0,0.3751721,6204 -85202,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1,0,0.14121829,18245 -85211,O=C(NC(=S)NCc1ccco1)c1ccccc1,0,0.19079557,14709 -85260,CC(O)CNC(=S)Nc1ccccc1,0,0.17069526,16188 -85284,Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1Cl,0,0.4260672,5006 -85287,COc1cccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.3358709,7392 -85288,C=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.20255798,13930 -85292,CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1,0,0.46347633,4217 -85300,CCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21,0,0.46661654,4143 -85307,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.3292285,7636 -85317,CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1,0,0.2090866,13487 -85327,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.5456436,2800 -85332,CC(=O)Nc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.20450348,13796 -85337,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N2CCCC2)c1,0,0.21305354,13261 -85338,C=CCn1c(C(CCCC)CC(O)COCC(C)C)n[nH]c1=S,0,0.1718289,16096 -85349,COCCn1c(CCc2ccccc2)n[nH]c1=S,0,0.15816459,17096 -85353,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.20220108,13954 -85355,CCc1ccc(-n2c(C)n[nH]c2=S)cc1,0,0.23206191,12108 -85373,CCCCC(CC(O)COCCC)C(=O)NN,0,0.17970811,15547 -85400,CCOC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12,0,0.18594572,15069 -85433,COc1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.330799,7571 -85435,Fc1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1,0,0.5461778,2787 -85440,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.16909063,16306 -85449,CCC(C)N1C(=O)N(C)C2NC(=O)NC21,0,0.14543091,17949 -85450,Cc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.4696972,4075 -85472,CC(NCc1cccs1)c1ccccc1,0,0.2768777,9782 -85490,COC(=O)c1ccc(NC(=S)NC2CC2)cc1,0,0.19147936,14657 -85516,COc1cc(N2CCOCC2)ccc1C=C(C#N)C#N,0,0.47316542,4005 -85545,O=c1oc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-],0,0.3248183,7777 -85564,Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnnn1,0,0.25077367,11044 -85574,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc(OC)c1,0,0.08729659,21732 -85579,CCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.21469654,13156 -85582,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccco1,0,0.16249149,16772 -85609,CC(=O)Nc1nc2c(s1)C(=O)NCCC2,0,0.2223648,12693 -85610,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC,0,0.06449886,22632 -85616,CCCCNC(=S)N1CCN(CC)CC1,0,0.16635162,16479 -85622,CCN(CC)C(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.04643571,22970 -85637,Cc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)n1,0,0.3420261,7191 -85651,CCc1c(C)nc(N)c(C#N)c1-c1ccccc1,0,0.6352973,1653 -85675,CC(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.2989875,8836 -85709,Cc1cc(F)c(F)c(C(=O)N2C(C)CCCC2C)c1Cl,0,0.31512183,8164 -85739,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,0,0.3825112,6032 -85771,COC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.28701895,9333 -85774,CC1CC(C)CN(CCC(=O)Nc2ccc3c(c2)CCC3)C1,0,0.2152227,13129 -85781,CC(C)c1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1,0,0.55467254,2654 -85789,S=C(NCc1ccccc1)NC1CCCCC1,0,0.20275414,13912 -85801,COc1ccccc1OCCCn1cc(C(C)=O)c2ccccc21,0,0.36726248,6409 -85837,Cc1ccccc1NC(=O)CC1c2ccccc2CC(C)(C)N1C,0,0.22832936,12333 -85852,COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c1,0,0.43779215,4752 -85881,Cn1c(=O)c(C(=O)NCC2CCCO2)c(O)c2ccccc21,0,0.17251658,16035 -85911,Fc1cccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)c1,0,0.37320584,6247 -85933,COCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.19854146,14164 -85939,CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(C)=O,0,0.19290018,14561 -85953,CN=C(Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.36311415,6515 -86012,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.14414841,18055 -86014,CCc1ccccc1NC1=NCC(=O)N1C1CCCC1,0,0.24342671,11426 -86025,O=C(NCC1CCCO1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.08432878,21876 -86057,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1,0,0.35717207,6698 -86059,Cc1ccc(C(=O)n2c(N)nc3ccccc32)cc1,0,0.4624921,4232 -86061,CCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.3512297,6871 -86063,CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1OC(C)=O)C2=O,0,0.33194384,7531 -86066,COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c(OC)c1,0,0.2136264,13224 -86070,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1Cl,0,0.18277961,15324 -86095,CCN(CC)C(=S)Nc1ccc(C(=O)OC)cc1,0,0.14558098,17935 -86100,O=C(Cc1cccc(Cl)c1)Nc1ccc(Br)cc1,0,0.38612255,5943 -86105,Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1,1,0.6821919,1196 -86107,CC1(C)Cc2nc(Cl)c(C#N)cc2CO1,0,0.41776285,5195 -86138,COc1ccc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc1OC,0,0.06668042,22572 -86139,Cc1cccc(-c2nnc(SCC#N)n2C)c1,0,0.2096448,13454 -86148,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC,0,0.064736195,22624 -86184,Cc1cc(N/N=C/c2ccco2)c2ccccc2n1,0,0.5883191,2231 -86197,Cc1cccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1,1,0.6821919,1197 -86210,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccncc1,0,0.08597162,21797 -86283,CC1Oc2ccccc2N(CC(=O)c2ccc(F)cc2)C1=O,0,0.317669,8063 -86309,COC(=O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.18388928,15235 -86318,Cc1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1,0,0.2915078,9133 -86329,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.1092928,20447 -86339,CNC(=O)C(=O)NCCCN1CCOCC1,0,0.11401694,20144 -86364,CCC(C)NC(=S)Nc1ccc(C(=O)OC)cc1,0,0.13553315,18640 -86368,CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)c(C)c2)n1,0,0.14493507,17982 -86427,COc1ccc(OC)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1,0,0.4889549,3694 -86434,CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=S,0,0.5819919,2302 -86435,Nc1ccc(Nc2nc(-c3cccs3)cs2)cc1,0,0.71278375,970 -86469,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2ccc(F)cc2)CC1,0,0.12453763,19418 -86473,NC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.18219458,15374 -86538,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccs1,0,0.1916239,14644 -86614,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl,0,0.4503175,4467 -86619,CCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1C,0,0.40736523,5407 -86623,Cc1cc(NC(=O)c2ccc(COc3ccccc3Cl)o2)no1,0,0.44829088,4512 -86629,Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O,0,0.07540208,22250 -86655,Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.4579516,4325 -86656,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,0,0.20521352,13750 -86663,CC(C)OC1(c2ccccc2)OC(=O)c2ccccc21,0,0.49922383,3523 -86671,CCOc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1,0,0.31944713,7997 -86681,O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1,0,0.24750522,11195 -86689,CN(C)CCNc1c2c(nc3nnnn13)CCCC2,0,0.24755584,11190 -86702,CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-],0,0.60644484,2003 -86722,O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1,0,0.67097825,1293 -86732,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(NC(C)C)n2)cc1,0,0.3698771,6327 -86752,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(CCCC2=O)N1,0,0.29299527,9081 -86766,Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)o1,0,0.44347036,4624 -86773,CCCn1c(SCC(=O)N(CC)CC)nnc1-c1ccncc1,0,0.050377958,22919 -86786,CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.24034297,11617 -86788,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1,0,0.15583543,17243 -86802,Cc1ccc(CNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.29811692,8866 -86809,Cc1ccc[n+](CC(=O)N2CCCCC2)c1C,0,0.08171784,21996 -86831,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.5745627,2399 -86841,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.13414513,18740 -86859,COCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.097270414,21168 -86864,CCOc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C,0,0.38518208,5963 -86927,CCC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1,0,0.13977584,18343 -86971,CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1,0,0.17886226,15622 -86976,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(C)C,0,0.52759117,3060 -86978,Nc1cccc(-c2cn3cccnc3n2)c1,0,0.24840659,11149 -86982,CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.36545172,6458 -86993,COc1ccccc1N1CCN(CC(=O)Nc2ccc(-n3cnnn3)cc2)CC1,0,0.17770675,15692 -87035,O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCOCC1,0,0.058201164,22765 -87038,CCOC(=O)c1c(NC(C)=O)sc2c(OCC(O)CN(CC)CC)c(Br)ccc12,0,0.6615786,1390 -87041,CCn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O,0,0.83937055,210 -87046,COc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1Cl,0,0.36774132,6395 -87069,COc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.10901091,20463 -87073,COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1OC,0,0.24958515,11094 -87105,COc1ccc(-c2nnc(SCC3CCCO3)n2C)cc1,0,0.16303985,16741 -87106,COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccc(C)cc4)c3=O)CC2)cc1,0,0.28276983,9503 -87130,Cc1ccc2cc(CN(C)S(C)(=O)=O)c(=O)[nH]c2c1,0,0.22845335,12322 -87134,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.078784764,22111 -87148,Cc1cccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C,0,0.12465092,19410 -87149,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.1516423,17524 -87153,COC(=O)C(C)Sc1nc(NCc2ccccc2)nc(N(C)C)n1,0,0.22283414,12667 -87158,COC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.21011265,13424 -87167,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C)s1,0,0.34583205,7066 -87181,CCN(C(=O)c1c(N)cnn1C)c1ccccc1,0,0.17936754,15571 -87187,CCC(CC)c1nnc(NC(=O)C2CCCO2)s1,0,0.26505893,10363 -87189,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.2080887,13544 -87202,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)cc1Cl,0,0.19603406,14342 -87203,Cc1ccc(N(C(C)C(=O)NCc2ccncc2)S(C)(=O)=O)cc1C,0,0.12896441,19118 -87206,COCCCNC(=S)N1CCN(c2ccccc2)CC1,0,0.13392685,18770 -87210,Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)s1,0,0.37900263,6112 -87216,COCCOC(=O)CSc1ncccc1-c1nc2cc(C)c(C)cc2[nH]1,0,0.38688323,5918 -87245,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.21346806,13242 -87263,CC(C)(C)NC(=O)CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C(C)(C)C,0,0.38650247,5933 -87277,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccccc1)c1ccco1,0,0.08254233,21959 -87278,COc1cccc(C(=O)NNC(=O)CCc2ccccc2)c1,0,0.07721748,22185 -87294,Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl,0,0.2785844,9709 -87306,CC(=O)NNC(=S)NC(=O)c1ccccc1,0,0.1832766,15284 -87307,CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl,0,0.23540711,11908 -87338,COc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(OC)cc32)cc1,0,0.3249211,7774 -87339,CC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C,0,0.36753458,6401 -87343,CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C)c1,0,0.5713888,2441 -87382,C/C(CC(=O)NCc1ccccc1)=N\NC(N)=S,0,0.11210634,20265 -87401,CC(C)c1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.2328022,12064 -87407,Cc1ccsc1C(C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1ccccc1,0,0.18647425,15018 -87413,CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C,0,0.29548073,8968 -87424,COCCNCC(=O)N1CCCCCC1,0,0.10807434,20532 -87467,CC(C)(C)C(=O)NNC(=O)c1cnccn1,0,0.19024639,14751 -87477,Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N,0,0.67842084,1226 -87485,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1,0,0.26948112,10149 -87533,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1,0,0.44132107,4674 -87540,CC(C)C(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.36075622,6586 -87565,COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1,0,0.36202723,6546 -87582,O=c1c2ccccc2ncn1Cc1ccc(Cl)cc1,0,0.5638876,2533 -87614,O=C(O)Cc1csc(-c2cccc(F)c2)n1,0,0.15424196,17349 -87621,CN(/N=C/c1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.33688697,7358 -87640,O=C(NC(=S)NCCCN1CCOCC1)c1ccc(Br)cc1,0,0.16508166,16582 -87641,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.33638626,7376 -87659,COc1ccc(C(=O)N/N=C/c2ccccn2)cc1OC,0,0.348396,6976 -87688,CC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.10102724,20953 -87690,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)C2,0,0.52688533,3075 -87702,COc1ccc(CC2SC(=Nc3ccc(F)cc3)NC2=O)cc1,0,0.64215535,1588 -87710,CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.19103028,14690 -87721,Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12,0,0.8219454,287 -87758,COc1cccc(CN2CCCCC2C(=O)O)c1,0,0.15051116,17604 -87779,CC(C)c1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.61326015,1914 -87802,CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1,0,0.5677082,2481 -87811,COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1,0,0.43022624,4919 -87813,CCN(CC)C1CCS(=O)(=O)C1,0,0.18500386,15142 -87817,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1cccc(F)c1,0,0.28660807,9344 -87819,Fc1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.18058307,15483 -87826,COC(=O)CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.08060424,22049 -87859,CCNc1nc(SC(C)C(=O)OC)nc(N(C)C)n1,0,0.24747843,11198 -87860,COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.22997072,12231 -87876,COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c2cccs2)c1,0,0.40286028,5532 -87879,Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1,0,0.3050441,8587 -87881,CCOC(=O)CC(NC(=O)c1ccccc1F)c1ccc(C)cc1,0,0.17545612,15840 -87931,Cc1ccccc1OCC(=O)N/N=C/c1ccccn1,0,0.20579134,13703 -87959,CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O,0,0.39437193,5763 -87965,Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cccc(Cl)c2C)cc1,0,0.5288722,3032 -87975,Cc1ccccc1Nc1c(-c2ccccn2)nc2c(C)cccn12,0,0.65014076,1493 -87979,COc1ccc(C2C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1OC,0,0.5168206,3227 -88000,COc1cccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1,0,0.27870747,9702 -88033,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1,0,0.3902894,5842 -88043,CSc1cccc(NC(=S)NCCCN2CCN(c3ccc(F)cc3)CC2)c1,0,0.46876678,4093 -88074,NNC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.48362616,3806 -88078,CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OCC,0,0.16134872,16851 -88104,CN(Cc1ccccc1)C(=O)C1CCCN(Cc2cccc(Cl)c2)C1,1,0.27073985,10086 -88111,COc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1,0,0.4884752,3706 -88130,CC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1,0,0.23410773,11973 -88147,CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.63278437,1684 -88161,C=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,0,0.24695334,11233 -88179,COc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.27155617,10046 -88185,COc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1,0,0.23476323,11947 -88206,CC(C)CNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.21641394,13058 -88210,COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.23261029,12075 -88233,COc1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.1864561,15020 -88236,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.3607662,6585 -88240,COc1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)c(OC)c1,0,0.40486357,5470 -88269,CCOc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1OC,0,0.7483236,736 -88272,Cc1cc(C(F)(F)F)n2ncc(-c3cccc(Br)c3)c2n1,0,0.50671303,3396 -88283,COc1ccccc1OCc1nc(-c2cccc([N+](=O)[O-])c2)no1,0,0.3245806,7788 -88286,C=CC[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O,0,0.28213283,9545 -88312,CC(C)NOC(=O)c1ccc(Cl)cc1,0,0.28303227,9489 -88328,Cc1cc(Br)ccc1NC(=O)CN1C(=S)NC(C)(C)CC1C,0,0.22304153,12646 -88340,CCOC(=O)c1ccc(-n2c(CN3CCN(CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.31577486,8135 -88353,COc1ccc(Oc2cc(C)nc(Cl)n2)nn1,0,0.32251427,7882 -88365,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.5161659,3245 -88379,COc1ccc(Nc2c(-c3ccc(OC)cc3)nc3cnccn23)cc1,0,0.8011786,383 -88383,CCCN(CCC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.11441376,20125 -88396,O=C(CCc1ccccc1)NCc1ccccc1,0,0.24849398,11146 -88404,CCOC(=O)Cc1csc(NC(=O)/C=C\c2ccccc2)n1,0,0.45844048,4312 -88409,C=CC(C)C(C(=O)c1ccccc1)N(C)C,0,0.20770516,13566 -88425,CCN(CC)C(=O)CCCC(=O)N(CC)CC,0,0.1988901,14145 -88444,C=CCN=C1CCCc2c1[nH]c1ccc(C)cc21,0,0.49351558,3621 -88457,COc1cccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)c1,0,0.38827735,5885 -88478,CCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.3229323,7853 -88492,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1,0,0.17844507,15646 -88497,CC(SC#N)C(=O)C12CC3CC(CC(C3)C1)C2,1,0.31542,8152 -88507,Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc([N+](=O)[O-])c1,1,0.39870492,5658 -88546,CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccccc1,0,0.54295146,2829 -88552,COC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.25528768,10827 -88556,CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,0,0.21910208,12890 -88557,CCOC(=O)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,0,0.26870957,10184 -88560,CC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1,0,0.46318606,4221 -88588,CN(C)C1=NC(=O)/C(=C\c2ccccc2)S1,0,0.5064608,3403 -88604,COc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1,0,0.37470722,6213 -88605,Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1,0,0.3409124,7224 -88618,Cc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.2654333,10342 -88628,CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1,0,0.8219703,286 -88637,COc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,0,0.21873206,12905 -88641,COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cccc(OC)c3OC)C2=O)cc1,0,0.5949377,2150 -88652,Cc1cccc(OCC(=O)NCc2cc(C)nc3ccccc23)c1,0,0.5365834,2920 -88658,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cn1,0,0.19104263,14688 -88668,CN(C)CCCNC1=CC(=O)CC(c2ccccc2)C1,0,0.25610974,10786 -88671,COC(=O)N/N=C\c1cccc(OC(=O)c2cccs2)c1,0,0.2862787,9359 -88675,CCOC(=O)COc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1,0,0.32684374,7702 -88695,COCC(=O)N1CCN(c2nc3ccccc3o2)CC1,0,0.17183302,16095 -88698,CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1,0,0.204173,13810 -88699,Cc1cccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n1,0,0.09067526,21550 -88723,COc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1,0,0.39178294,5817 -88735,CCOc1ccc(C=Nc2cccc3ncccc23)cc1,0,0.65674967,1430 -88739,CC1SC(c2ccccc2)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1=O,0,0.3429329,7160 -88745,O=[N+]([O-])c1cccc(OCc2cn3cccnc3n2)c1,0,0.20755135,13576 -88762,O=C(Nc1ccccn1)c1ccc2c(c1)OCCO2,0,0.16227041,16790 -88764,O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,0,0.38211796,6043 -88785,CCCn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.20048138,14047 -88790,CC(C(=O)NC(C)(C)C)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.23472416,11948 -88793,COC(=O)c1c(NC(=O)CSc2ccccc2N)sc(C)c1C,0,0.51474434,3271 -88804,CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1,0,0.30027127,8777 -88806,CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CC(C)(C)CC2=O,0,0.3341544,7450 -88816,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(O)cc(C)oc1=O,0,0.33128458,7550 -88817,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1,0,0.720981,912 -88818,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccccc1,0,0.24917133,11119 -88833,COc1ccccc1-n1nc(C)cc1N,0,0.10996524,20412 -88834,Cn1cc(C(=O)NCc2ccc(F)cc2)cn1,0,0.09482873,21316 -88865,CCc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1,0,0.4873694,3731 -88880,CCN(CC)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,0,0.43156573,4894 -88886,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1OC,0,0.12985566,19053 -88923,CCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C,0,0.67447454,1265 -88964,CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.28371543,9460 -88972,CCCCC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.095795125,21256 -88976,CC(C(=O)Nc1nc2ccccc2s1)n1cc([N+](=O)[O-])cn1,0,0.33516422,7422 -89004,CCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.28315863,9478 -89023,CCC(Cc1ccccc1)NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.317396,8069 -89037,CCn1c(=O)cc(OCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.23443711,11958 -89081,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3C)oc12,0,0.46867236,4096 -89086,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)ccc1OCC(N)=O,0,0.17800269,15670 -89099,COc1ccc(NC(=O)CO/N=C2/CCCc3nonc32)c(OC)c1,0,0.24384715,11399 -89105,COCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.1586503,17056 -89106,CSc1ccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)cc1,0,0.4449753,4588 -89109,CSc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.3358624,7393 -89145,Cc1cccc(C)c1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,0,0.30982092,8389 -89146,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,0,0.4652248,4176 -89169,O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.28421518,9442 -89176,COP(=O)(CN(Cc1ccccc1)C(=S)Nc1c(C)cccc1C)OC,0,0.23188026,12122 -89180,CCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F,0,0.12343044,19508 -89184,CCCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.059195418,22748 -89197,COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.5639634,2530 -89211,COc1ccccc1-n1ccnc1SCC(=O)NC(C)(C)C,0,0.094721,21323 -89220,CCc1ccccc1N/N=C(/C)c1c(O)cc(C)oc1=O,0,0.32843038,7658 -89222,COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.07756561,22165 -89234,O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccccc1,0,0.22833587,12332 -89267,Cc1ccc(OC(C)C(=O)N/N=C/c2ccccn2)cc1,0,0.27718183,9770 -89281,COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1,0,0.52306896,3132 -89288,CCOc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.64646983,1540 -89312,CCOC(=O)C1CCC(CNCc2ccccc2C)CC1,0,0.19118604,14673 -89324,CCN(CC)CCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,1,0.27536377,9854 -89344,Cc1cc(C(=O)Nn2cnc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.26708922,10259 -89351,COc1ccc(-n2cc(-c3ccccc3)c3c(N4CC(C)OC(C)C4)ncnc32)cc1,1,0.81468374,313 -89353,Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1,0,0.4609879,4256 -89359,Cc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1,1,0.4298179,4927 -89366,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.17913158,15593 -89407,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1Cl,0,0.6457436,1547 -89409,CCCCn1c(=O)nc2n(-c3ccc(OC)cc3)c3ccccc3cc-2c1=O,0,0.51047206,3332 -89434,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,0,0.3868484,5919 -89450,Cc1ccc(NCC(=O)N/N=C/c2cccc(Br)c2)cc1,0,0.59377813,2158 -89462,Cc1ccc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.46872354,4095 -89463,CC(Oc1cccc2cccnc12)C(=O)N/N=C/c1ccccc1,0,0.5660197,2498 -89464,O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCO,0,0.31690907,8088 -89465,CCOC(=O)c1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.24907613,11123 -89466,COCCCNC(=O)CSc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N,0,0.14331503,18111 -89482,COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1,0,0.20860453,13517 -89506,CCOC(CNC(=O)c1nnc(Cc2cc(OC)c(OC)c(OC)c2)o1)OCC,0,0.17158583,16115 -89510,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccc1,0,0.2930306,9079 -89531,CCCCOc1ccc(-c2[nH]ncc2C=O)cc1,0,0.4998116,3513 -89560,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)c(OC)c1,1,0.23818372,11738 -89568,COc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1,0,0.12725568,19248 -89577,CN(C)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.35652995,6719 -89578,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccn2)s1,0,0.44700944,4545 -89587,COc1cccc(/C=C2\N=C(C3CCCCC3)OC2=O)c1OC,0,0.5424722,2837 -89616,COC(=O)c1cccnc1NC(=S)NC(C)C,0,0.23382926,11995 -89617,CCOc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(C(=O)OC)cc1OCC,0,0.10661652,20630 -89643,CC(=O)c1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1,0,0.2648611,10377 -89664,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)cc1,0,0.4047794,5475 -89685,COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.47365364,3994 -89701,Cc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.25108507,11024 -89705,COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.12050037,19694 -89721,Cc1ccc(CSCc2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.21449538,13172 -89739,COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C,0,0.32464373,7787 -89741,COc1ccc(N2CCN(CCCNC(=S)Nc3c(C)cccc3C)CC2)cc1,0,0.24150003,11542 -89755,COCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.14768495,17800 -89756,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)cc1OC,0,0.1940045,14492 -89763,O=Cc1cn[nH]c1-c1cccc([N+](=O)[O-])c1,0,0.41576308,5228 -89773,Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccc(Cl)c(Cl)c1,1,0.6189811,1844 -89789,O=C(NCCCN1CCN(c2ccccc2F)CC1)Nc1ccccc1[N+](=O)[O-],0,0.077821314,22150 -89813,CCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.12999639,19038 -89832,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.09953204,21038 -89834,CCN(C(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21)c1cccc(C)c1,0,0.28772673,9306 -89851,COc1ccccc1CNC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.29207778,9110 -89882,COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(F)cc3)c2=O)cc(OC)c1OC,0,0.3865563,5932 -89898,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2,0,0.11962959,19767 -89904,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCc1cccs1,0,0.14466958,18001 -89919,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.9378584,21 -89950,CC(C)N1C(=S)SC(C)(C)C1n1oc(=O)n(-c2cccc(Cl)c2)c1=O,0,0.4314895,4896 -89954,O=[N+]([O-])c1cc2c(cc1/C=N/n1cnnc1)OCO2,0,0.29036,9179 -89965,CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(OC(C)C)cc3)c2C1=O,0,0.18969268,14802 -89981,COc1cc(C2SC(C)C(=O)N2CCc2ccccc2)cc(OC)c1OC,0,0.4511444,4448 -89997,CCCCNc1cc(F)nc(N)n1,0,0.29334867,9066 -89998,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.3510457,6875 -90005,O=C(CSCc1cccc(F)c1)NCc1ccccc1,0,0.21098095,13372 -90014,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccs1,0,0.3116499,8302 -90015,COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1OC,0,0.11750065,19911 -90019,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NN)cc1,0,0.27884105,9690 -90055,COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)c1,0,0.21310961,13260 -90058,Cc1ccccc1NC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.79859537,395 -90081,O=S1(=O)N=C(N(CCO)/N=C/c2ccncc2)c2ccccc21,0,0.31297866,8248 -90103,CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OCC,0,0.1448062,17992 -90110,COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1,0,0.27623904,9809 -90111,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1,0,0.33571213,7397 -90113,CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.21092007,13378 -90127,CCCCCCC(O)(c1ccc(Br)cc1)C(CNCCCCO)c1ccccc1,1,0.6617851,1388 -90128,COc1ccc(C(O)(c2ccccc2OC)C(CN2CCOCC2)c2ccccc2)cc1,0,0.61987275,1825 -90143,O=C(Nc1ccc(Br)cc1)N1CCCC(O)C1,0,0.14789787,17784 -90146,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCO)c2ccccc21,0,0.29769063,8880 -90164,CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1N1CCCCC1,0,0.42640388,4997 -90209,CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.522067,3149 -90250,COc1cc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.38676998,5925 -90251,CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccc(F)cc2)c1C(=O)OCC,0,0.1660351,16507 -90292,Cc1ccccc1NC(=O)C(Cc1ccccc1)n1cccc1,0,0.2228327,12668 -90317,Cn1nnc2cc(C(=O)Nc3ccccc3)ccc21,0,0.13864966,18435 -90318,O=C(NC1=NCCS1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.16282086,16756 -90340,CC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.08164658,22002 -90342,CCCCCCCCc1nc(SC(C)C(=O)O)n[nH]1,0,0.23923749,11676 -90352,C=CCc1cccc(/C=N/NC(=O)c2ccccc2OC)c1O,0,0.57276005,2421 -90353,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1,0,0.28964517,9212 -90360,O=C(O)CCCN=Cc1c(O)c2ccccc2oc1=O,0,0.2316309,12133 -90367,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.28772286,9307 -90375,O=C(Nc1ccc(Br)cc1)c1cc2ccccn2n1,0,0.32607868,7727 -90401,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1OC,0,0.63607174,1642 -90410,CCOC(=O)C1CCCN(c2c(NCCc3ccccc3)c(=O)c2=O)C1,0,0.15440129,17334 -90430,O=C(NCc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1,0,0.11953149,19776 -90443,O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1,0,0.40148026,5572 -90456,Cc1cccc(C)c1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2,0,0.64318246,1576 -90462,CCCCN(CC)CCCNC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.26614895,10300 -90468,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccccc1,0,0.09157385,21493 -90481,CC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.26577526,10322 -90499,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc([N+](=O)[O-])c1O,0,0.30368334,8650 -90502,CCOC(=O)C1(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C(=O)C(=O)N1c1ccccc1,0,0.2788368,9691 -90505,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1,0,0.33094198,7566 -90511,Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCC2CCCO2)cc1,0,0.0944087,21348 -90513,O=C(Nc1ccccc1C(=O)N/N=C/c1ccncc1)c1ccccc1,0,0.3094261,8404 -90534,O=C(CNC(=O)c1ccco1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.16826357,16359 -90560,Cc1oc(-c2cccc(Br)c2)[n+]([O-])c1C,0,0.4654678,4168 -90576,CC(=O)OC(C)C(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.16241354,16780 -90589,Cc1ccc(CNC(=O)CSCc2cccc(F)c2)cc1,0,0.2321788,12100 -90601,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1,0,0.2315931,12136 -90629,Cc1ccnc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1,0,0.64750624,1525 -90717,O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.22017173,12817 -90727,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.082845934,21946 -90741,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC,0,0.08979589,21603 -90770,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1,0,0.11484755,20087 -90781,O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)n1cccc1,0,0.2905668,9170 -90806,CCN(CC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.40823936,5386 -90818,CCc1ccc(NC(=O)Cn2cccc2)cc1,0,0.22932012,12275 -90840,CCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.4655592,4165 -90851,CCOCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,0,0.32302403,7851 -90852,Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1,0,0.24571131,11302 -90854,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)cc1,0,0.10493434,20744 -90859,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.33662373,7367 -90869,Cc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.43590963,4794 -90871,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.31977028,7985 -90878,COCCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O,0,0.36731333,6406 -90895,COc1cccc(CNC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.24935618,11108 -90901,CCCCc1ccc(S(N)(=O)=O)cc1,0,0.25674054,10761 -90918,O=C(O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(Br)cc2)c1,0,0.39565507,5732 -90943,CC1=Nc2cc(C(=O)O)ccc2Sc2c(C)ccc(C)c21,0,0.60460794,2020 -90956,CCCCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.14599995,17916 -90971,Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1,0,0.29015055,9184 -90978,N/C(=N\N=C\c1ccc(O)cc1)c1nonc1N,0,0.45958117,4283 -90980,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.2623477,10502 -90992,COc1ccc(C)cc1N=Nc1ccc(O)c2ncccc12,0,0.7864235,467 -90994,Cc1ccc(C)c(NC(=O)CCn2cnnn2)c1,0,0.17343685,15967 -91029,O=C(Cn1cc2c(n1)CCCCC2)Nc1ccccc1Cl,0,0.24452922,11361 -91038,COc1cc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc(OC)c1OC,0,0.255993,10791 -91042,Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1939088,14499 -91063,Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)cc1F,0,0.3239185,7813 -91133,CCOc1ccccc1NC(=O)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1,0,0.19893114,14140 -91165,CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-],0,0.46680182,4139 -91175,CC1CCCN(c2ccc([N+](=O)[O-])s2)C1,0,0.19045374,14733 -91185,CCC(=O)NNc1ncnc2c1cnn2-c1cccc(C)c1,0,0.3170286,8082 -91200,CCc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1,0,0.18325455,15286 -91210,CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)CC1,0,0.70090973,1064 -91226,CCCCNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.11962453,19768 -91229,CCC1COC(c2cccn2Cc2ccc(Cl)cc2)=N1,0,0.45363277,4414 -91249,CCc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.12064735,19683 -91253,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1,0,0.08524687,21833 -91278,O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1ccco1,0,0.4063237,5428 -91283,CCN(CC)C(=O)Cn1cc(SCC(=O)NC)c2ccccc21,0,0.12824735,19184 -91299,COc1ccc(CNC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.09188019,21479 -91303,CC(C)NC(=O)CCn1c(=S)oc2ccccc21,0,0.25462273,10854 -91333,CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,0,0.16537267,16564 -91334,CCOc1ccccc1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,0,0.4689754,4088 -91342,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccc3)CC2)cc1,0,0.19643156,14306 -91346,CCC(C)NC(=O)Cn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.11845493,19847 -91379,Cc1nn(C)c(C)c1CNC(=O)Nc1cccc(Cl)c1,0,0.24355191,11420 -91388,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.10182518,20908 -91429,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1,0,0.15414865,17356 -91434,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)(=O)C2,0,0.25020936,11069 -91436,COc1ccccc1CNC(=O)CSc1ccc(-c2cccs2)nn1,0,0.23786414,11754 -91449,CCC(=O)NNc1ncnc2c1cnn2-c1ccccc1,0,0.26081213,10580 -91455,CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.126149,19310 -91469,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC,0,0.11662924,19982 -91474,CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)cc1,0,0.32197863,7908 -91476,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)C)CC2,0,0.25807276,10706 -91490,CCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O,0,0.1485897,17736 -91496,Cc1nc(SCCOc2ccccc2F)[nH]c(=O)c1Cc1ccccc1,0,0.5121192,3306 -91512,CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.34920588,6943 -91520,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.24949954,11101 -91525,COc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC,0,0.555262,2641 -91533,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.62203807,1806 -91560,COc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2cccc(OC)c2)cc1,0,0.3153011,8156 -91568,O=C(O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1,0,0.1084284,20503 -91569,C=CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.31425235,8199 -91581,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1OC,0,0.09389161,21370 -91586,COc1ccc2nc3oc(C(=O)N4CCC5(CC4)OCCO5)cc3cc2c1,0,0.5377477,2899 -91592,CCCCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.3013141,8743 -91611,Cc1cc(C)c(NS(=O)(=O)c2cccc3cccnc23)c(C)c1,0,0.62979335,1717 -91636,COc1cc(-n2c(C)nc3cc(C(=O)O)ccc32)cc(OC)c1OC,0,0.25337186,10910 -91642,CCC(C)NC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.101826005,20907 -91652,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc(OC)c1OC,0,0.6636405,1363 -91656,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC,0,0.65150505,1476 -91662,Cc1cc(C)n(C(=O)Cn2nc([N+](=O)[O-])cc2C)n1,0,0.11520543,20067 -91664,CCC1=NN2C(=N)/C(=C\c3cccn3-c3cccc(Cl)c3)C(=O)N=C2S1,0,0.79221606,440 -91681,C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/NC(N)=S,0,0.45805168,4320 -91688,CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.16339518,16713 -91689,CCOc1ccc(NC(=S)N(CCOC)C(C)c2ccco2)cc1,0,0.32355008,7825 -91692,O=C(CCCn1cc([N+](=O)[O-])cn1)Nc1cccnc1,0,0.12481365,19402 -91693,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-],0,0.17899002,15609 -91730,O=C(CC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.15823321,17089 -91747,CC(C)(C)C(=O)C[n+]1cccc(C(N)=O)c1,0,0.10897667,20470 -91785,CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.20780732,13560 -91786,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(C)c(C)c2)c1C,0,0.2155032,13108 -91787,CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.1729773,15995 -91800,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)NC1c1ccc(O)cc1,0,0.29032165,9180 -91802,CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1,0,0.44665086,4553 -91806,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)cc1,0,0.40229288,5547 -91819,C=CCc1cccc(C=Nc2ccc(Br)cc2)c1O,0,0.547506,2771 -91849,O=C(OCc1ccco1)c1cccnc1,1,0.18629204,15040 -91860,CS(=O)(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.265275,10348 -91879,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC,0,0.42341074,5067 -91892,CCOC(=O)C1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1,0,0.11291657,20212 -91900,COc1cccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,0,0.2696717,10144 -91911,CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)cc1,0,0.46845382,4107 -91914,COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1OC,0,0.10092807,20958 -91938,Cc1[nH]c(=O)[nH]c(=O)c1N(C)C,0,0.17527482,15847 -91973,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl,0,0.716079,939 -91985,COc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1,0,0.686411,1167 -92006,Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1,0,0.74438626,757 -92009,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.15508893,17291 -92010,CCCCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.11791918,19886 -92015,O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Cl)nc1,0,0.83655506,220 -92016,CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.48230937,3829 -92018,O=C(NCc1cccs1)C(=O)c1c[nH]c2ccccc12,0,0.23022118,12220 -92036,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(F)cc1,0,0.18673217,15007 -92088,CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(C)=O)scc12,0,0.27021706,10116 -92131,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc([N+](=O)[O-])c1,0,0.33315623,7491 -92135,S=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1,0,0.25508392,10834 -92171,CCOc1ccc(NC(=S)N2CCCCCC2)cc1,0,0.23931147,11671 -92175,Cc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c(=O)n1C,0,0.1844517,15193 -92181,COc1ccccc1N1CCN(C(CNS(C)(=O)=O)c2cccnc2)CC1,0,0.22055309,12797 -92204,O=C(NCCc1csc(-c2cccnc2)n1)c1c(F)cccc1F,0,0.22570996,12484 -92211,Cn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21,0,0.50199056,3474 -92228,C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,0,0.23302561,12056 -92249,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12,1,0.41565913,5230 -92278,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.1302214,19018 -92316,CCOc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.19974217,14086 -92317,COc1ccc(C(=O)NCCn2cc(SCC(N)=O)c3ccccc32)cc1,0,0.19759096,14226 -92325,CCOC(=O)C1CCCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)C1,0,0.09193758,21472 -92371,CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,0,0.42746082,4973 -92375,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(C)cc3)c(=O)[nH]2)CC1,0,0.13154392,18933 -92379,O=c1c2[nH]c3ccc(F)cc3c2nc2n1CCCS2,0,0.52563787,3092 -92384,CC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)cc2)C(C)C)CC1,0,0.09838744,21107 -92389,COc1ccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc1OC,0,0.6930646,1124 -92390,Cc1cccn2cc(CCNC(=O)Cc3cccs3)nc12,0,0.143646,18084 -92404,COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12,1,0.33891228,7305 -92452,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.13000298,19036 -92458,O=C(CSc1ccc(-c2ccccn2)nn1)NCc1ccccc1,0,0.17369631,15952 -92496,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1,0,0.22897212,12297 -92533,COc1ccc(OC)c(S(=O)(=O)NC(N)=NCCc2ccccc2)c1,0,0.24778736,11169 -92554,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1,0,0.18076615,15471 -92599,O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1F,0,0.17281358,16008 -92631,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.058321718,22764 -92647,Cn1c(N)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,0,0.10836267,20508 -92648,NC(=NCCc1ccccc1)NS(=O)(=O)c1cccs1,0,0.23626395,11849 -92650,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc21,0,0.03619146,23053 -92653,CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(F)cc2s1,0,0.47465757,3975 -92658,Cc1nnsc1C(=O)Nc1cccc(Cl)c1C,0,0.23160423,12135 -92668,COc1cccc(CNC(=O)CSc2ccc(-c3ccccn3)nn2)c1,0,0.19074057,14712 -92669,CC1SC(C)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.1339888,18760 -92672,O=C(NCCc1nnc2ccc(NCc3ccccc3Cl)nn12)c1ccccc1,0,0.20895003,13499 -92673,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1F,0,0.106903315,20608 -92689,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1,0,0.2132312,13255 -92690,c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.45698667,4344 -92750,Fc1ccc2nc(N3CCCC3)sc2c1,0,0.39907184,5648 -92754,Cc1ccc(C)c(CSc2nnc(C)c(=O)[nH]2)c1,0,0.20179074,13974 -92820,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)C(=O)C1=O,0,0.264935,10371 -92825,c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.23900177,11693 -92836,Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1,0,0.14434648,18033 -92852,CCCCc1nc(SCCOC)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.23057784,12190 -92860,COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC,0,0.099312544,21054 -92863,NC(=S)N/N=C/c1ccc(Br)o1,0,0.38357678,6009 -92892,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1OC,0,0.046940126,22963 -92893,CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.11895398,19809 -92898,CC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC(C)O1,0,0.23299779,12059 -92908,CC(C)OP(=O)(OC(C)C)C(C)NC(=O)Cc1ccccc1,0,0.13043262,19007 -92913,CC(C)(C)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.21081816,13385 -92956,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.16040006,16910 -92976,CCOc1ccc2nc(Cl)sc2c1,0,0.44854653,4507 -92992,Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1[N+](=O)[O-],0,0.24429302,11374 -93009,COc1ccc(-c2ccc(SCC(=O)Nc3nccs3)nn2)cc1OC,0,0.25100026,11028 -93023,CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C,0,0.15723465,17147 -93026,CCOC(=O)c1csc(NC(=O)c2cc(=O)c3ccccc3o2)n1,0,0.40528122,5459 -93054,COC(=O)CSc1nc(C)cc(N2CCOCC2)n1,0,0.16352126,16704 -93090,Cc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C,0,0.38569224,5953 -93092,COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.31520775,8159 -93096,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1cccc(F)c1,0,0.25503954,10837 -93118,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccnc3)c3ccco3)CC2)cc1,0,0.2497197,11091 -93163,CC(C)NC(=O)COc1cccc2ccccc12,0,0.25132415,11012 -93191,Cc1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O,0,0.082008876,21980 -93211,CCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.14909856,17702 -93248,COc1ccccc1NC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.09508928,21303 -93255,CC(C)Sc1nnc(NC(=O)CCc2ccccc2)s1,0,0.20603143,13682 -93257,Fc1cccc2sc(N3CCCC3)nc12,0,0.45076507,4459 -93272,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1,0,0.24353263,11421 -93280,COc1ccc(-n2ccnc2)cc1,0,0.22844176,12324 -93292,Cc1ccccc1NC1(C#N)CCCCC1,0,0.27346,9943 -93298,COc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.17324029,15977 -93305,Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1,0,0.1878397,14933 -93306,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cc(OC)c1OC,0,0.16571143,16535 -93308,CCOc1ccc(CC(=O)N2CCN=C2SC)cc1,0,0.17893285,15614 -93336,COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccnc3)o2)c1,0,0.3967119,5709 -93348,Cc1ccc(CSC2=NCCN2C(=O)C(C)Oc2ccccc2)cc1,0,0.29331657,9067 -93359,Cc1ccc(N/C(=N/P(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1,0,0.106019765,20678 -93363,Cn1c(N)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.14666548,17873 -93366,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.33377263,7469 -93370,Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.16490327,16597 -93386,COc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.3680783,6382 -93401,COc1ccc(C(=O)N2CCN=C2SC)cc1,0,0.19073924,14713 -93405,Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCCCOC(C)C)nn23)cc1,0,0.14169209,18214 -93433,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2cccs2)c1,0,0.33925235,7284 -93434,O=C(Nc1ccccc1)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.36374435,6500 -93483,CCC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1F,0,0.13664037,18568 -93488,CCC(=O)NNc1nc2c(C)c(C)ccc2s1,0,0.5104736,3331 -93502,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1,0,0.16725181,16424 -93519,O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)CC3c3ccc(F)cc3)SC2=N1,0,0.5444992,2812 -93525,O=S(=O)(NCc1cn2ccccc2n1)c1ccccc1F,0,0.12275498,19542 -93532,COc1ccc(C2=NN(C(=O)CSC3=NN4CCCC(=O)N=C4S3)C(c3cccc(OC)c3OC)C2)cc1,0,0.37933743,6106 -93540,Cc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,0,0.18832988,14901 -93571,NC(=O)CSc1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.4062331,5431 -93580,COc1cc(OC)cc(C(=O)NCc2ccc3[nH]c(C)cc3c2)c1,1,0.47327265,4003 -93583,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1,0,0.17133096,16133 -93590,COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1,0,0.3256305,7747 -93602,CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.23434044,11964 -93609,O=C(N/N=C/C=C\c1ccccc1)c1cnccn1,0,0.32788604,7673 -93615,Cc1cc(C)cc(Nc2ncnc3nc[nH]c23)c1,0,0.45248985,4428 -93635,O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1,0,0.6297912,1718 -93636,COc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.37359104,6236 -93641,Cn1cc(C(=O)c2cccc(Cl)c2)cc1C#N,0,0.39543277,5741 -93665,C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1,0,0.12420313,19442 -93689,CN(C)c1nnnn1-c1ccc(Cl)cc1Cl,0,0.25329575,10914 -93692,CN(C)C(=O)Nc1ccccc1CC[N+](=O)[O-],0,0.16876975,16333 -93707,Cc1c(-c2ccnc3cc(C(=O)O)nn23)cnn1C,0,0.10570632,20693 -93713,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1,0,0.23080668,12180 -93730,CCOc1ccc(NC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1,0,0.4289686,4947 -93734,COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1,0,0.3181,8042 -93748,COCc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.37102208,6296 -93749,C=CCNc1cc(COC)nc(-c2ccccc2)n1,0,0.24005383,11633 -93757,COc1ccccc1CNC(=O)N/C=C/c1ccc(Cl)cc1,0,0.54754233,2769 -93758,C/C(=C\C(=O)c1c(O)cc(C)oc1=O)N(C)C,0,0.47626576,3945 -93774,O=C1NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1,0,0.25918436,10652 -93785,NC(=O)NNc1ncc(C(F)(F)F)cc1Cl,0,0.24133745,11555 -93801,CNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,1,0.4343786,4819 -93818,CC(=O)CC(=O)Nc1ncccn1,0,0.10046039,20988 -93846,N#Cc1cc2c(ccc3ccccc32)oc1=O,0,0.65794843,1420 -93881,CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,0,0.25767434,10722 -93913,Cc1ccc(CNS(=O)(=O)NCc2ccccc2F)cc1,0,0.3059822,8538 -93926,CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O,0,0.1354257,18647 -93934,Cc1ccc(-n2cc(C(=O)O)c(=O)cc2C)c(C)c1,0,0.12673157,19275 -93936,C/C(=N\NC(N)=O)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14807548,17771 -93941,COc1ccc(C(=O)c2ccc(CC(=O)O)s2)cc1,0,0.19663922,14297 -93953,COc1cccc(C(=O)CC(C(=O)O)c2ccc(F)cc2)c1,0,0.29957688,8803 -93958,O=C(Nc1ccc(O)cc1)c1c(O)c2c([nH]c1=O)CCCC2,0,0.5236431,3123 -93964,O=C(NCc1cccnc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2218468,12718 -93972,O=[N+]([O-])c1ccc(Oc2cnc3ccccc3n2)cc1,0,0.4027689,5536 -93999,Nc1ccc(CSc2ccc(Cl)cc2)cc1,0,0.6417028,1593 -94012,CCOC(=O)n1c(=O)n(Cc2ccccc2C)c2ccccc21,0,0.35527882,6765 -94028,CCCNC(=S)N1CCCC(c2nc3ccccc3[nH]2)C1,0,0.217693,12975 -94061,Cc1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.2055408,13723 -94095,N#CN(Cc1ccccc1)Cc1ccccc1,0,0.39149863,5821 -94102,NC1=NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S1,0,0.6889023,1151 -94111,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.15067084,17593 -94123,S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccc(Cl)cc1,0,0.34774873,7002 -94129,CC(=O)OC(C(=O)NCCN1CCOCC1)c1c(F)cccc1F,0,0.060363617,22731 -94167,CCNC(=S)Nc1ccc2ncoc2c1,0,0.24256209,11473 -94196,Cc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1,0,0.57428616,2403 -94203,COc1ccc(-c2nnnn2-c2ccc(F)cc2F)cc1,0,0.5140488,3282 -94227,CCN(CC)CCCNCC(=O)Nc1cc(C)on1,0,0.13449271,18709 -94231,Cc1cc(C)nc(NC(N)=S)n1,0,0.1485029,17741 -94232,CN(C)C(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N,0,0.6112649,1936 -94249,CN(C)/C=C(\C#N)C(N)=C(C#N)C#N,0,0.5176618,3198 -94270,Cc1ccccc1Nc1nccc(N(C)C)c1C#N,0,0.4464133,4558 -94275,O=C1CCCc2ccccc2N1Cc1ccc(F)cc1,0,0.39372268,5779 -94276,O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1,0,0.44498447,4587 -94280,CN(C)/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.8438644,192 -94285,COc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1,0,0.18714179,14983 -94306,Cc1cc(C)n(C)c(=O)c1C#N,0,0.26776037,10229 -94314,O=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1,0,0.40281636,5534 -94316,Cc1ccc(/C=C/C(=O)NCc2cccs2)c(C)c1,0,0.19235852,14594 -94325,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)O,0,0.1360284,18607 -94344,Cc1cn(C)c(=O)n(C)c1=O,0,0.08324448,21934 -94349,CN(C)S(=O)(=O)Nc1cc(F)cc(F)c1,0,0.23949671,11664 -94360,O=C(O)CCSc1ccccn1,0,0.13004391,19035 -94377,CCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1,0,0.5278877,3050 -94383,COC(=O)Cc1ccc(OCc2ccc(Cl)nc2)cc1,0,0.35127974,6868 -94423,CN(C)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.58767927,2237 -94458,O=C(O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.33625686,7378 -94462,O=C(O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.2056328,13719 -94491,CNC(=O)CS(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.17285036,16005 -94497,C=CCSc1nc2ccsc2c(=O)n1-c1ccccc1,0,0.30727804,8498 -94501,O=C(O)C1CC1C(=O)Nc1cc(F)ccc1F,0,0.17007855,16232 -94503,NC(=O)NCc1cccnc1,0,0.1376372,18500 -94514,COc1ccc(N2CC(C)(C)C2=O)cc1,0,0.20600125,13683 -94535,CSc1nnc(N)n1C(=O)Nc1ccccc1C,0,0.090084605,21587 -94536,NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.6753232,1261 -94544,Nc1ncn(CC(=O)c2ccccc2)n1,0,0.18845959,14893 -94553,Nc1cnn(Cc2ccccc2F)c1,0,0.18983616,14788 -94563,Cc1ccc(NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1,0,0.09079036,21542 -94578,CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.4701561,4065 -94580,C=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.31651884,8109 -94602,CCN(CC)C(=O)CS(=O)(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.11336592,20176 -94606,Cc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1,0,0.09575736,21258 -94612,Cn1cc(NC(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.21726498,13002 -94647,O=C1CCCC(O)=C1C=Nc1cccc(C(F)(F)F)c1,0,0.54334027,2825 -94656,O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12,0,0.32488796,7775 -94687,O=C(NC(=S)Nc1cccc2ncccc12)c1ccccc1,0,0.28587753,9375 -94691,CCOC(=O)c1nc(Nc2ccc(C(C)=O)cc2)c2ccccc2n1,0,0.514959,3264 -94702,Cc1cc2nccc(-c3ccncc3)n2n1,0,0.13620748,18590 -94706,O=Cc1c(OCc2ccccc2)ccc2ccccc12,0,0.7567173,675 -94707,COc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1,0,0.64952826,1498 -94710,COC(=O)c1sccc1N(C)S(C)(=O)=O,0,0.18325004,15288 -94714,Nc1ccn(Cc2cccc(Cl)c2)n1,0,0.22990638,12236 -94727,CNC(=O)CS(=O)CC(=O)Nc1cc(OC(C)C)c(Cl)cc1Cl,0,0.22862673,12312 -94733,COc1ccc(-c2ccc3ccccc3n2)cc1,0,0.72610253,870 -94747,S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccccc1,0,0.31145176,8311 -94750,Cc1c(Cl)cccc1N1CC(C)(C)C1=O,0,0.2780893,9725 -94787,COc1cnc(-c2ccccn2)nc1Sc1ccc(C)cc1,0,0.73722625,804 -94790,C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCCC(C)C2)CC1,0,0.11272442,20220 -94796,NNC(=O)c1sccc1OCc1ccc(F)cc1,0,0.24863634,11137 -94804,COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC,0,0.23677787,11817 -94816,Cn1ccs/c1=N\C(=O)Nc1ccccc1,0,0.22755323,12389 -94818,Nc1cc(C(F)(F)F)ccc1-n1cccc1,0,0.3391617,7286 -94839,COC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.3780702,6141 -94844,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1,0,0.35319403,6823 -94869,CN(C)/C=N/NC(=O)c1ccccc1,0,0.2634706,10448 -94875,CCN(CC)c1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N,0,0.8685536,121 -94877,COC(=O)c1ccccc1Sc1snnc1C,0,0.11503096,20076 -94905,CN(C)C=NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.5798777,2330 -94908,Cc1cc(C)n(-c2cccc(F)n2)n1,0,0.10730125,20582 -94921,CNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1,0,0.12978727,19057 -94935,COC(=O)c1scc(C)c1-n1ccc(C(=O)C(=O)N(C)C)c1,0,0.21049035,13406 -94954,COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1F,0,0.50351506,3451 -94964,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccccc1,0,0.2798346,9654 -94976,CC(C)(C)NC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.22070542,12785 -95041,Cc1ccc(-n2c(Cc3noc4ccccc34)n[nH]c2=S)cc1,0,0.34108528,7217 -95050,FC(F)(F)c1ccc2c(c1)N1CCCC1CN2,0,0.31669003,8099 -95065,COc1ccc(Oc2cc(C(F)(F)F)nc(N(C)C)n2)cc1,0,0.53270435,2980 -95087,CCO/N=C/C(=O)Nc1ccc(F)cc1F,0,0.18581153,15076 -95096,COCCNCC(=O)Nc1nc(C)cs1,0,0.18891847,14854 -95097,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.24574944,11301 -95115,CC(C)C(=O)OC1CCS(=O)(=O)c2sccc21,0,0.18745825,14963 -95125,COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1,0,0.17771256,15691 -95126,Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C,0,0.5022002,3469 -95173,CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(OC)cc1,0,0.18584396,15074 -95174,Nc1cc2c(cc1O)CCCC2,0,0.3389944,7300 -95178,CCCCc1nc(C#N)c(C#N)[nH]1,0,0.29794705,8872 -95182,CCOC(=O)CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1C(C)=O,0,0.42544332,5019 -95184,CCC(CC)N1CCN(CC2CC=CCC2)CC1,0,0.2977649,8878 -95203,COC(=O)c1oc(-c2ccc(Cl)cc2)nc1C,0,0.17021558,16224 -95222,Cc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,1,0.53371286,2962 -95224,CC(=O)c1cnc(Nc2ccc(C)cc2)s1,0,0.34747067,7014 -95227,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1,0,0.6938809,1117 -95236,COc1ccc(N2CC2c2ccncc2)cc1,0,0.22809632,12348 -95255,Cc1ccc(C(=O)O/N=C/c2c(C)nn(C)c2Cl)cc1,0,0.48483673,3780 -95263,COCCNC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.26181412,10530 -95272,O=C1CCCc2ccccc2N1Cc1cccc(F)c1,0,0.3771255,6166 -95287,CCOC(=O)C=C(C(=O)OCC)C(=O)OCC,0,0.4011417,5583 -95290,C/C(=N\O)c1ncc(C(F)(F)F)cc1Cl,0,0.28905693,9244 -95396,Cc1cc(C)n2nc(SCCOc3ccccc3)nc2n1,0,0.18120055,15442 -95415,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.58601725,2256 -95423,COc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1,0,0.62234944,1800 -95438,CC(=O)c1c(O)c2ccccc2n(C(C)C)c1=O,0,0.31374487,8220 -95459,Clc1ccc(COn2ccnc2)cc1Cl,0,0.3399023,7262 -95470,COc1ccccc1S(=O)(=O)CC(O)COc1ccc(F)cc1Cl,0,0.47025353,4064 -95544,CC(C)Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.43638173,4784 -95546,CC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1,0,0.5852283,2263 -95561,Clc1cccc(Cc2nn[nH]n2)c1,0,0.2090478,13491 -95565,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C12C(=O)N(C)c1ccccc12,0,0.18658097,15012 -95589,CCOC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1,0,0.3181192,8041 -95601,O=C(O)c1sc2ncccc2c1OCc1ccccc1,0,0.28264543,9510 -95604,COc1ccc(NC(=O)c2cccc(OS(=O)(=O)N(C)C)c2)cc1,0,0.19008534,14767 -95607,CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O,0,0.27637964,9804 -95646,CN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N,0,0.6969815,1091 -95649,CN(NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)n1,0,0.5465326,2781 -95655,Clc1cccc(-c2nnc3n2CCCCC3)c1,0,0.24171202,11527 -95663,CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.16512328,16581 -95676,C#CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.2973249,8892 -95678,COc1cc(NCCC(=O)c2cccs2)c(OC)cc1Cl,1,0.4973657,3554 -95704,Cn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O,0,0.51141316,3317 -95705,c1ccc2c3c(ccc2c1)OCC1CONC31,0,0.35734245,6690 -95735,COCCN1C(=O)NC(=O)/C(=C\c2ccc(F)cc2)C1=O,1,0.3202458,7967 -95751,CC(=O)N[C@H]1[C@H](OCc2ccccc2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.12195946,19605 -95768,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C(C)C)cc1,0,0.17545263,15841 -95806,CC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C,0,0.453963,4406 -95813,CN(C)/C=C/C(=O)c1sccc1Cl,0,0.6827993,1192 -95825,Cc1ccc(Nc2nc(/N=C/N(C)C)n[nH]2)cc1C,0,0.5099929,3340 -95829,C#CCn1c(=O)cc(C)c2ccccc21,0,0.22035806,12807 -95838,COCc1cc(Sc2ccc(Cl)cc2)nc(C)n1,0,0.45197523,4440 -95854,Cc1noc(NC(=O)c2ccc(Cl)c(Cl)c2)c1Cl,0,0.39667678,5710 -95879,Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(C)c1=O,0,0.25025883,11064 -95909,CN(NS(C)(=O)=O)c1c(C#N)c(C(F)(F)F)nn1C,0,0.24859583,11140 -95911,CS(=O)(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.37296593,6256 -95961,Cc1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.5211067,3161 -95994,CCOC(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.21655093,13048 -96010,O=C(O)CS(=O)(=O)CC(=O)NCc1cccc(C(F)(F)F)c1,0,0.08801998,21700 -96048,Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1,0,0.6427685,1583 -96058,OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)Cl,0,0.23613071,11855 -96065,N#Cc1cc2c([nH]c1=O)CCCC2,0,0.28236735,9530 -96101,CCOC(=O)CNC(=S)n1cnc(N)n1,0,0.11652182,19991 -96126,COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1,0,0.1864299,15023 -96136,O=C(O)/C=C\c1ccccc1Oc1ccc(F)cc1,0,0.40109015,5586 -96155,CCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.13290815,18836 -96173,Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C,0,0.35668156,6711 -96182,Cn1nc(-c2ccccc2)c2cc(C(=O)O)sc21,0,0.30160668,8733 -96207,Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1,0,0.63512,1658 -96210,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c2c1,0,0.50449634,3433 -96222,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1,0,0.19740826,14239 -96241,FC(F)(F)c1cccc(CNC(=S)Nc2ccccc2)c1,0,0.37780246,6146 -96259,CN(C)C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.30586594,8542 -96263,COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1,0,0.46214885,4237 -96268,O=C(Nc1ccccc1)c1ccc(=O)n(Cc2cccc(Cl)c2)c1,0,0.2642165,10412 -96277,CCCNC(=O)CCn1c(=S)oc2ccccc21,0,0.13285324,18842 -96278,CCOc1ccc2ncc(C(=O)c3ccc(OC)cc3)c(N3CCN(CC)CC3)c2c1,0,0.80492127,354 -96287,C=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC,0,0.1854569,15108 -96309,Clc1cccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1,0,0.3044857,8611 -96311,C=CCN1C(=O)SC(Cc2cccc(OC)c2O)C1=O,0,0.22329636,12629 -96332,CCc1nc2ccc(N3CCN(C)CC3)cc2nc1CC,0,0.57212895,2432 -96354,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(F)cc1F,0,0.3427734,7169 -96368,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccc(F)cc1,0,0.22290213,12660 -96387,Cc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,0,0.3180295,8047 -96390,COC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl,0,0.25131515,11013 -96397,Cc1cc(C)c(Cn2ncn(-c3ccc(Br)cc3)c2=O)c(C)c1,0,0.44438586,4600 -96403,Cc1cccc(C)c1NC(=S)/N=C/N(C)C,0,0.21876466,12904 -96405,O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1cccc(Cl)c1,0,0.65202844,1473 -96407,CN(C)/C=N/C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.42205042,5088 -96415,Cn1c(O)c(N=Nc2ccc(F)cc2)c2ccccc21,0,0.61889964,1845 -96422,O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.19459943,14438 -96423,Cc1ccccc1NNC(N)=S,0,0.25043577,11055 -96427,Cc1ccc(Cn2c(O)c(N=O)c3ccccc32)cc1,0,0.6179464,1860 -96430,O=C(O)CSCC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.12194494,19608 -96455,C=CCn1ccc2c([N+](=O)[O-])cccc2c1=O,0,0.20968185,13450 -96460,COc1ccnc(-n2cccc2C=O)c1C#N,0,0.4931314,3626 -96479,O=c1n(-c2ccc(Br)cc2)cnn1-c1ncccc1[N+](=O)[O-],0,0.3102786,8370 -96491,CC(=O)CC(=O)C1C(=O)N(C)C(=O)N(C)C1=O,0,0.15610702,17227 -96512,CN(C)/C=C(\C=O)c1ccc(Cl)cc1Cl,0,0.36741886,6405 -96548,CC(=O)Nc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.15227711,17466 -96558,Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1,0,0.3080492,8467 -96561,Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(C)O,0,0.24069749,11597 -96567,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.092402615,21452 -96570,CSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1,0,0.5467013,2780 -96574,CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)c1,0,0.37482804,6211 -96590,CCOC(=O)C(C)Sc1nc(=O)n2cccc(C)c2n1,0,0.26483494,10381 -96620,C/C(=N\O)C(C)Oc1ccc(Cl)cc1,0,0.23826924,11732 -96623,CSc1nc(=O)n2cc(C)ccc2n1,0,0.22825429,12337 -96641,COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1,1,0.47861364,3900 -96648,CC(=O)c1ccc(Oc2cnccn2)cc1,0,0.20999067,13429 -96667,C/C(=N\O)c1sc(-c2ccccc2)nc1C,0,0.4217348,5099 -96707,O=C(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.35733318,6691 -96716,O=S(=O)([O-])C/C(=C\c1ccc(Cl)cc1)c1cc[n+](CCO)cc1,0,0.6700301,1302 -96728,FC(F)c1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.2084118,13528 -96734,O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1,0,0.61562914,1888 -96735,CC(Oc1cccc(Cl)c1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.25530684,10826 -96758,CNS(=O)(=O)c1cc(OC)c(OC)cc1CC(=O)OC,0,0.11675781,19970 -96784,CCC(CC)C(=O)c1c[nH]c(C(=O)O)c1,0,0.14075182,18267 -96789,Nc1ncccc1OCc1ccc(Br)cc1,0,0.32800743,7670 -96790,Cc1csc2c(=O)[nH]cnc12,0,0.19453724,14445 -96791,COc1ccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1,1,0.46747807,4130 -96812,Cc1cccc(-n2cnc(C(=O)O)c2)n1,0,0.09619129,21224 -96827,CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S,0,0.44835332,4511 -96831,C=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C,0,0.10898208,20468 -96833,Cn1nnc2ccccc2c1=O,0,0.12548816,19364 -96847,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cncn2)nc1,0,0.18614593,15050 -96869,CN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-],0,0.22438043,12569 -96873,C=CCn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.24011287,11631 -96881,CN(C)C(=O)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1,0,0.2431497,11440 -96882,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Br,0,0.4485812,4506 -96962,CCOC(=O)Cc1csc(NC(=O)COc2c(C)cccc2C)n1,0,0.14403486,18059 -96975,COC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.55415434,2660 -96995,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.117099814,19939 -96996,O=C(CN1CCSCC1)N/N=C/c1cccc(Cl)c1,0,0.18912673,14835 -97011,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCCOC)o2)cc1,0,0.40122417,5579 -97026,COc1ccc(S(=O)(=O)CCc2nnc(NC(C)=O)s2)cc1,0,0.31822753,8039 -97034,Cc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.46557054,4164 -97038,COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.14417198,18049 -97049,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1,0,0.17003982,16236 -97053,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)CC(=O)N2,0,0.5889038,2226 -97063,COc1ccc(CCNC2CCCCC2)cc1,0,0.28263935,9511 -97069,Cc1nc(N=C(N)N)nc2ccccc12,0,0.26521218,10353 -97071,O=C(/C=C/NNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.5171227,3213 -97089,CNc1nc(Cl)c(SC)c(NC2CCCCC2)n1,0,0.5080258,3373 -97120,COc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1OC,0,0.17893928,15613 -97134,CCOC(=O)C1C(C(=O)Nc2cccc(C(F)(F)F)c2)C1C(=O)NC(C)C,0,0.2152934,13120 -97149,CNC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1,0,0.19255222,14583 -97158,C=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC,0,0.14363931,18085 -97169,CNC(=O)c1ccc(-n2cccn2)nc1,0,0.14612535,17906 -97171,CN1N=C(C(F)(F)F)CC1=O,0,0.16850208,16346 -97175,Cc1nn(C)c(C(=O)NN)c1Cl,0,0.25585887,10797 -97179,COc1c(Cl)cnn(-c2ccc(Cl)c(Cl)c2)c1=O,1,0.6067373,2000 -97187,Cc1ccc(Cl)cc1NC(=O)Nc1cccs1,0,0.32742622,7683 -97189,CCn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.381358,6060 -97199,COc1ccc(CN2CCn3nc(C(=O)NC(C)C)cc3C2=O)cc1,0,0.19338882,14527 -97205,CCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC,0,0.16964094,16266 -97235,CCOc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C,0,0.24419415,11384 -97252,CCOC(=O)C(C)Oc1ncnc2cccc(F)c12,0,0.21044403,13407 -97270,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(N)n2)s1,0,0.26919797,10161 -97296,c1cncc(-c2nc3ccccc3s2)c1,0,0.40617228,5432 -97299,CCCCCCCCNC(=S)NCCN1CCCCC1,1,0.28249276,9518 -97345,CCOC(=O)CSc1nc(=O)n2ccc(C)cc2n1,0,0.16547535,16556 -97353,O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccccc1,0,0.3110071,8328 -97360,Cc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1C,0,0.6541534,1458 -97379,COc1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.33210933,7527 -97401,O=C(COc1ccc(/C=C\[N+](=O)[O-])cc1)N1CCOCC1,0,0.47955686,3879 -97419,CCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.20359449,13856 -97442,COc1ccc(Oc2c(C(=O)O)cnc3c2cnn3C)cc1,0,0.17924047,15581 -97445,COC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.20384808,13836 -97449,O=C(O)C1CCCN1c1ncccc1[N+](=O)[O-],0,0.17941858,15568 -97471,CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC)c(Cl)c1Cl,0,0.43589094,4796 -97501,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],0,0.19800535,14199 -97508,CCOC(=O)C1C(C(=O)NN)C1C(=O)Nc1ccccc1,0,0.20973311,13446 -97531,COC(=O)c1cnc(SCc2ccc(Cl)cc2)n1C,0,0.2649513,10370 -97560,CCOc1ccc(C2C(C(=O)O)CCC(=O)N2C2CCCCC2)cc1,0,0.19963966,14093 -97569,CC(=O)Nc1ccc(NC(=O)CCn2cnnn2)cc1,0,0.13966085,18352 -97583,Cc1ccccc1Nc1ncnc(N)n1,0,0.26585543,10313 -97590,Cc1ccc(OC/C(=N\O)C(C)(C)C)c([N+](=O)[O-])c1,0,0.25908214,10656 -97605,Cc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1,0,0.16747704,16403 -97611,COC(=O)Cc1sc(-c2ccccn2)nc1-c1ccccc1,0,0.49166515,3657 -97612,COC(=O)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)cn2c1,0,0.29285502,9089 -97623,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1,1,0.82992494,247 -97633,CC(C)(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O,1,0.9531496,7 -97639,Cn1cc(-c2ccccc2C(N)=O)c(=O)c2cc(Cl)ccc21,0,0.5279663,3048 -97641,CC1CCCCN1Cc1ccc(Cl)nc1,0,0.25040737,11057 -97649,CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1,0,0.14035316,18305 -97654,Cc1ccc2cn[nH]c2c1[N+](=O)[O-],0,0.32933632,7632 -97660,Cc1noc2ncnc(Sc3ccc(Br)cc3)c12,1,0.65843624,1414 -97688,O=S1(=O)CCN(Cc2ccc(F)cc2)CC1,0,0.18480611,15161 -97729,Cc1cc2nccc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2n1,0,0.23112872,12159 -97744,CC(=O)c1ccc2noc(-c3cccc(C)c3)c2c1,0,0.5348367,2950 -97782,COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,0,0.1879436,14928 -97788,Cc1nn(CC2CC2)c(=O)n1-c1ccccc1,0,0.16460821,16623 -97806,CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.6675729,1322 -97844,O=C1CCCC(=O)C1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1196916,19759 -97852,CC(=O)O/N=C/c1c(Cl)n(C)c2ccccc12,0,0.44687366,4548 -97883,Nc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,0,0.5479496,2762 -97894,Cc1cccc(-c2n[nH]c(=S)n2C)c1,0,0.24201177,11510 -97930,CC(=O)Cn1ncc(N2CCOCC2)cc1=O,0,0.10327015,20828 -97938,COc1ccc(C(=O)COc2ccccc2C(N)=O)cc1,0,0.24333003,11431 -97941,Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F,0,0.2489508,11128 -97954,O=C(Nc1ccc(Cl)cc1)c1ccc(OC2CSC2)cc1,0,0.37753394,6154 -97969,CC1(c2ccc3noc(-c4cccc(F)c4)c3c2)OCCO1,0,0.5643205,2524 -97977,NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.25441846,10864 -97990,Cc1ccc(C(=O)NC(=S)NCc2ccco2)cc1,0,0.2309853,12166 -97994,COC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.26342723,10451 -97999,Cc1cc(-c2ccc(Br)cc2)n[nH]1,0,0.46148354,4248 -98010,COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21,0,0.19924657,14119 -98025,CC1=CC(=O)OC2CC3OC4C[C@@H](C)C5OC6CC7O[C@]8(C)C/C=C\C9OC%10CC%11OC(CC(C)CO)CC(O)[C@]%11(C)OC%10CC9OC8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12,0,0.4932982,3624 -98050,Cc1ccccc1/C=N\NC(=O)c1ccccc1-n1cccc1,0,0.60294026,2035 -98054,O=C(Nc1ccccc1)c1nccn1Cc1ccc(F)cc1,0,0.24601553,11285 -98055,CCCCc1n[nH]c(=S)n1Cc1ccc(Cl)cc1,0,0.35821885,6670 -98060,Cc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1,0,0.4183887,5181 -98096,COC(=O)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.1956081,14372 -98105,CN(C)S(=O)(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.3103149,8365 -98134,Cc1onc(CO)c1C(=O)Nc1nccs1,0,0.1864378,15022 -98148,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(C)(=O)=O)cc1,0,0.32637838,7716 -98163,CC(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1,0,0.40260535,5541 -98169,COC(=O)c1ccc(N=Cc2c(-c3ccccc3)[nH][nH]c2=O)cc1,0,0.51584643,3251 -98192,CCCCOC(=O)CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.27128977,10058 -98195,Cc1ccc(N2C(=O)C3CC3C2=O)cc1,0,0.20579408,13702 -98230,CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1,0,0.2787753,9695 -98240,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(OC(F)(F)F)cc1,0,0.69979995,1072 -98247,CN(C)/C=C(\C#N)S(=O)(=O)C(C)(C)C,1,0.41615245,5220 -98295,CN(C)S(=O)(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1,0,0.30485627,8596 -98304,Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1,0,0.19820744,14187 -98319,O=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.30422172,8627 -98321,N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.69181716,1139 -98324,CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.37102523,6294 -98331,CC(=O)Nc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.46361792,4214 -98333,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.36966276,6333 -98335,Cc1c(Cl)cccc1NC(=O)c1ncn[nH]1,0,0.17910814,15595 -98346,O=C(NCc1ccccc1)c1ncn[nH]1,0,0.09713239,21177 -98356,Nc1ccc(CNc2ncn[nH]2)cc1,0,0.2019839,13962 -98370,Cc1ccnc(NC(=O)Cc2ccc(F)cc2)n1,0,0.14960447,17667 -98403,O=C1CC(C(=O)Nc2cccc(F)c2)n2c(nc3ccccc32)N1,0,0.27757528,9752 -98407,O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)cc1,0,0.1253009,19373 -98434,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n12,0,0.31791383,8051 -98437,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(O)c(O)c1,0,0.5503254,2726 -98452,NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.10115854,20947 -98471,Cc1c(N)cc(N)cc1C(=O)O,0,0.0936613,21382 -98484,CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1,0,0.09940074,21046 -98498,O=C(Nc1ccc(O)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.106482305,20641 -98526,Nc1ccc(-c2nc3cc(N)ccc3n2CCO)cc1,0,0.56496376,2515 -98570,O=C1NC(=S)N/C1=C/c1cccc([N+](=O)[O-])c1,0,0.38279486,6027 -98577,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)cc4C)C3SC2)s1,0,0.6154385,1890 -98585,COc1ccc(/C=C/C=C2\NC(=S)NC2=O)cc1,0,0.75063646,717 -98605,O=C(Nc1nc(-c2cccnc2)cs1)c1cccc([N+](=O)[O-])c1,0,0.27613494,9817 -98612,CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(C)c(C)c1)c(=O)n2CC(=O)NCC1CCCO1,0,0.062514216,22701 -98646,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.110802524,20348 -98669,COc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OC,0,0.2207965,12777 -98670,Cc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1C,0,0.50334877,3454 -98682,CC1=NNC(=O)C1CCC(=O)N/N=C\c1cccc(Cl)c1,0,0.30714285,8505 -98685,CCCCN(C)CCCNC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.5330496,2974 -98700,O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2ccccc2)cc1,0,0.31736064,8072 -98732,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3cc(F)ccc3F)n12,0,0.52607805,3089 -98742,Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1,0,0.3003019,8774 -98746,O=C(CN1CCOCC1)N/N=C/c1ccc(C(=O)O)cc1,0,0.10629968,20661 -98758,COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)cc1,0,0.7098328,993 -98770,O=C1c2cccnc2C(Nc2cccc(F)c2)N1Cc1ccco1,0,0.23995736,11643 -98790,COc1ccc(-c2cnnc(N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)n2)cc1,1,0.8023226,373 -98826,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.17460604,15888 -98834,O=C(N/N=C/c1ccncc1)c1ccc(Cl)cc1,0,0.19628707,14317 -98844,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(O)c1,0,0.235236,11918 -98849,CCCCN(CC)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.19919719,14122 -98850,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1,0,0.47630212,3943 -98876,COc1cccc(NC(=O)Cn2c(=O)n(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc32)c1,0,0.3919409,5813 -98883,CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.4870155,3742 -98932,CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.45360422,4416 -98935,COc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.20127803,14006 -98962,COc1ccc2cc(/C=N/O)c(Cl)nc2c1,0,0.5838647,2282 -98965,COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1,0,0.81092995,331 -98966,Cc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.1830213,15303 -98972,CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.11969201,19758 -98977,CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C,0,0.38034338,6085 -98986,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.59995276,2082 -98995,Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1,0,0.2895794,9219 -99001,CC[C@H](C)NC(=O)CCCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.23375806,11998 -99009,COc1ccccc1CNC(=O)C(C)Sc1ccsc1[N+](=O)[O-],0,0.20002331,14070 -99022,O=C(O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.1377989,18490 -99031,O=C1c2nccnc2C(=O)N1c1ccc(C(F)(F)F)cc1,0,0.37021616,6317 -99032,O=C(O)c1ccccc1NSc1ccccc1[N+](=O)[O-],0,0.20029221,14054 -99051,CCC(C(=O)O)n1nc(-c2ccccc2)c2cc(Cl)ccc21,0,0.55426097,2657 -99061,O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1,0,0.7892382,455 -99086,Cc1cc(O)cc2c(=O)c3ccccc3sc12,1,0.61913204,1839 -99095,COc1cc(/C=N/NC(=O)CNC(=O)c2ccco2)ccc1O,0,0.22352493,12621 -99120,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C,0,0.3538207,6805 -99121,Cc1sc2ncn(CC(=O)Nc3c(F)cccc3F)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.12614024,19311 -99136,Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12,0,0.68314254,1190 -99138,CCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.16199285,16808 -99164,CSc1ccccc1NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.1587253,17050 -99171,Cc1c(C(=O)O)nnn1-c1nonc1N,0,0.08270242,21952 -99177,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.13651915,18575 -99186,COc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)cc3)C2)cc1,0,0.38147023,6057 -99189,Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1,0,0.87000775,120 -99196,O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,0,0.59069043,2202 -99232,O=C(NCc1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14698099,17847 -99240,COc1cc(/C=C2/C(=O)CNC2=O)ccc1O,0,0.49781838,3549 -99255,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC,0,0.2743119,9903 -99258,CN(C)/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],0,0.63786703,1623 -99260,O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,0,0.59956163,2091 -99263,CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.6878496,1160 -99271,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(F)cccc1Cl,0,0.29787087,8876 -99291,COc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.16068766,16891 -99293,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1,0,0.46851525,4105 -99302,CCOc1cc(/C=N/Nc2nncc(-c3ccccc3)n2)ccc1O,0,0.7539165,692 -99304,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.213808,13211 -99307,CS(=O)(=O)N1CCN(C(=N)N[N+](=O)[O-])CC1,0,0.13042194,19008 -99311,Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O,0,0.5126232,3302 -99333,Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1,0,0.66620815,1332 -99338,CCCOc1ccc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.11168539,20296 -99382,CC(=O)NCCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.085783646,21803 -99409,O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21,0,0.5799937,2329 -99422,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1,0,0.11218273,20259 -99430,C=CCn1c(=O)[nH]c2nc3cc(N=CN(C)C)c(C)cc3nc2c1=O,0,0.62740624,1750 -99440,COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1,0,0.19177239,14633 -99443,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1,0,0.34973195,6920 -99469,O=C(NCc1ccccc1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.27164185,10043 -99475,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2OCC)CC1,0,0.054993797,22830 -99482,O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccco1,0,0.0737569,22310 -99486,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cc(F)ccc3F)c(=O)c3sccc32)cc1OC,0,0.22167745,12725 -99499,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1,0,0.30203265,8722 -99566,COc1c2ccoc2nc2c(OC)cccc12,0,0.5724577,2425 -99571,COc1ccccc1-c1nnc(NC(=O)CSc2nncn2C)s1,0,0.33395347,7459 -99610,Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.37139463,6284 -99618,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@H]2SC1,0,0.063317426,22675 -99629,Cc1c(O)ccoc1=O,0,0.24474798,11350 -99636,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4)cnc32)c1,0,0.19813888,14189 -99637,C[N+](C)(C)CCc1ccc(O)cc1,0,0.22655508,12441 -99645,O=c1cc(O)c2ccc(O)cc2o1,0,0.35084286,6880 -99651,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C(C)C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.227406,12398 -99662,Cn1ccc(O)c(C#N)c1=O,0,0.25769818,10718 -99666,C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1,0,0.2726915,9974 -99729,COc1cc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc(OC)c1,0,0.065925084,22599 -99743,O=C(NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(Cl)c(Cl)c1)C1CCC1,0,0.5659218,2500 -99748,NC(=O)NC(=O)CC1S/C(=N/N=C/c2ccccc2)NC1=O,0,0.1855956,15094 -99769,COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1OC(C)=O,1,0.2702073,10117 -99785,Cc1c(C(=O)C(=O)N2CCC3(CC2)OCCO3)c2ccccc2n1C,0,0.1700167,16238 -99793,Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1,0,0.30011448,8786 -99796,CCOc1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.2503992,11058 -99807,Cc1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.18266016,15334 -99820,COc1ccccc1CNC(=O)CC1Sc2ccccc2NC1=O,0,0.21399724,13200 -99821,Nc1c(-c2ccsc2)cnc2ncnn12,0,0.21984373,12837 -99860,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Br)cc1,0,0.2517574,10992 -99870,NC(=S)Nc1ccc2cn[nH]c2c1,0,0.17602906,15798 -99901,NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1,0,0.08987726,21599 -99910,CN1C(N)=NC(=O)/C1=C/c1ccccc1F,0,0.5251051,3104 -99928,COc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1,0,0.5410653,2864 -99936,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2,0,0.21949865,12855 -99953,CCN1C(=O)CS/C1=N\n1cnnc1,0,0.14328782,18113 -99954,N#Cc1c2ccc(OCC(N)=O)cc2n2ccccc12,0,0.43254298,4869 -99955,COc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1,0,0.14033319,18306 -99964,CNC(=S)NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.5886013,2228 -99995,C/C(O)=C(/C=NCC(=O)O)C(=O)Nc1nccs1,0,0.21155834,13344 -99997,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,0,0.6952529,1102 -100001,Cc1cc(C)c2c(NC(N)=S)n[nH]c2n1,0,0.33243716,7517 -100063,Cc1cc(O)ccc1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.71101034,985 -100090,C[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)C2CC=CCC2C1=O,0,0.3696689,6332 -100103,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C)[C@H]1CCCO,0,0.19580008,14356 -100116,CNC(=O)NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1,0,0.103418045,20817 -100123,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.0746263,22276 -100131,O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.29870102,8847 -100135,COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.070315085,22452 -100136,O=C(O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.62167007,1809 -100172,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2s1,0,0.255655,10807 -100175,CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.10233635,20877 -100188,CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,0,0.1794932,15562 -100223,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.11367823,20161 -100229,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.22414206,12577 -100237,CCO[C@@H]1OC(C(=O)O)=C[C@H](C)[C@H]1CCCO,0,0.13671924,18561 -100257,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.4230105,5074 -100267,COc1ccc(NC(=O)COc2ccc(/C=N/O)cc2OC)cc1,0,0.43083256,4906 -100275,O=C(OCc1nc2ccccc2s1)c1ccc(Br)o1,0,0.39121366,5826 -100287,CN(C)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1,0,0.18984988,14787 -100338,COC(=O)c1nc(N)sc1-c1ccc(Cl)cc1,0,0.34388125,7135 -100340,COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1OC,0,0.44332644,4629 -100348,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2)c1C,0,0.49205056,3648 -100361,Cn1cnnc1SCc1ccc(C(=O)NN)cc1,0,0.120675534,19680 -100368,CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.23310865,12048 -100378,N#CCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCOCC1,0,0.17682363,15742 -100390,O=C(Nc1nc2ccc(F)cc2s1)c1ccccn1,1,0.58691865,2247 -100397,C=CCN(C(=O)c1cccc(C(F)(F)F)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1,0,0.21745558,12992 -100400,CCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.06785625,22529 -100404,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c2c1,0,0.6350923,1659 -100411,O/N=C/c1nc2cc(Cl)ccc2o1,0,0.6210974,1813 -100449,COc1ccc(-c2cn(-c3ccc(C)cc3C)c(=O)[nH]2)cc1OC,0,0.56304467,2548 -100451,CN(C(=O)c1ccccc1C(=O)OCC(=O)NC(=O)NC(C)(C)C)C1CCCCC1,0,0.09572054,21259 -100455,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.13149136,18938 -100459,NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.25922966,10650 -100466,Cn1nc(C(=O)OCc2ccc(Br)cc2F)c2ccccc2c1=O,0,0.22394182,12591 -100479,CC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.17125708,16138 -100481,CSCCC1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O,0,0.22785263,12367 -100485,c1ccc2[nH]c(SCC3CCCCO3)nc2c1,0,0.25022706,11066 -100519,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.11367823,20162 -100532,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)n1,0,0.23887935,11701 -100540,CCOc1ccc(CCNC(=O)CSc2nnnn2C)cc1OCC,0,0.10282886,20852 -100567,Cc1c(NC(=O)CSc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.18067388,15479 -100594,Fc1ccc(-c2nnc3ccccn23)cc1,0,0.23387338,11987 -100596,Cc1ccc(-c2nn3cnnc3c3ccccc23)cc1,0,0.33463156,7434 -100651,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Br)cc1F,0,0.13730128,18522 -100660,O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCS(=O)(=O)C1,0,0.28038037,9638 -100664,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)(C)C,0,0.12754945,19228 -100689,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1,0,0.52972496,3020 -100693,COc1cc(OC)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.7063343,1020 -100695,Cc1[nH]c2ccccc2c1CN1CCC(Cc2ccccc2)CC1,0,0.56504524,2511 -100719,CCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1,0,0.237862,11756 -100734,COc1cc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC,0,0.3902506,5843 -100762,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Br)cc2)NC(=S)N1c1ccccc1,0,0.43618822,4787 -100782,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2cccc(Cl)c2)CC1,0,0.42826927,4962 -100787,Cc1nc2ccccc2cc1C(=O)NCc1ccc(F)cc1,0,0.5467658,2778 -100791,CCc1ccc(/C([O-])=C(/C(=S)NCCN2CCOCC2)[n+]2ccccc2)cc1,1,0.21520305,13130 -100798,Cc1cc(C)n2cc(CSc3ccccn3)nc2n1,0,0.19806919,14192 -100805,CC(=O)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.20944865,13468 -100830,O=C(COC(=O)c1cccnc1Cl)Nc1ncc(Cl)cc1Cl,0,0.20060374,14039 -100841,O=C(c1ccc2nc[nH]c2c1)N1CCc2ccccc2C1,0,0.25899273,10662 -100845,CCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)n(CCC)c1=O,0,0.36069235,6589 -100850,CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)c2c1C,0,0.2836549,9463 -100851,N=c1sccn1CC(=O)NCc1ccc(Cl)cc1Cl,0,0.27521116,9863 -100852,CC(=O)Nc1ccc(C(=O)OCC(=O)/C(C#N)=C(\C)N)cc1,0,0.14553659,17937 -100866,Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2Br)o1,0,0.7151617,952 -100869,O=C(/C=C/c1cccs1)NCc1ccccc1,0,0.1554828,17272 -100906,C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.37258765,6262 -100929,CC(C)CN(C(=O)c1ccco1)c1nc2ccccc2s1,0,0.41233152,5302 -100932,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1,0,0.12654832,19284 -100953,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.0707781,22436 -100961,Cc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.2735028,9939 -100985,Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C,0,0.35403022,6799 -100990,COc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cn1,0,0.35387054,6802 -100997,Cc1noc(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.08056622,22050 -101000,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CC1,0,0.15562692,17261 -101015,Cc1sc(NC(=O)c2ccc(=O)n(C)n2)nc1-c1ccccc1,1,0.468002,4117 -101023,Nc1cccc(C(=O)N/N=C/c2ccsc2)c1,0,0.26982754,10137 -101028,Clc1ccccc1-c1nnc(CNC2CC2)o1,0,0.17098807,16166 -101038,Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.12343836,19507 -101047,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1,0,0.79118407,445 -101050,COc1cc(SC)ccc1C(=O)Nc1ncc(Cl)cc1Cl,0,0.44402048,4611 -101053,C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccco1,0,0.12862778,19152 -101098,NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1,0,0.08287985,21945 -101118,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1,0,0.21416824,13193 -101130,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)C2=O,0,0.22911371,12286 -101131,Cc1ccc(-n2c([S-])c(C(=O)NC(C)c3ccccc3)[n+]3ccccc23)cc1,0,0.65737665,1424 -101134,CCCC(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.13289768,18837 -101145,CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.06873856,22504 -101176,CC(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.55278534,2681 -101202,O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCCCC1,0,0.42989305,4925 -101203,COc1cc(-c2cc(-c3nnco3)c3ccccc3n2)cc(OC)c1OC,0,0.79842776,397 -101242,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccccn1,0,0.19485037,14420 -101245,CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)cc3)nc2c1,0,0.27230978,10008 -101246,CC/C(=N\NC(=O)OC)c1ccc(OC(F)F)cc1,0,0.24636546,11260 -101286,C=CCNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1,0,0.15167026,17522 -101288,CCC(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.26969752,10142 -101289,CCn1c(C)nc2cc(C#N)ccc21,0,0.21980222,12839 -101290,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C#N)cc1,0,0.1282545,19181 -101353,CCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1,0,0.48525652,3772 -101356,CCOc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.1974743,14232 -101393,C/C(=N\NC=O)c1ccncc1,0,0.21582681,13087 -101427,CCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.19102554,14691 -101443,CCCC(C)NC(=O)c1c2c(nc3ccccc13)CCC2,0,0.4489468,4500 -101472,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12,0,0.16879289,16331 -101485,CC(=O)N1CCc2cc(N=NC3=C(O)CCCC3=O)ccc21,0,0.39087266,5833 -101490,CCCNC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC)c1C,0,0.17013103,16227 -101506,COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1Cl,0,0.48947975,3685 -101521,CC(C)(C)c1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.19241042,14590 -101524,NC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1,0,0.29845092,8852 -101526,Cc1cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(C)n1C,0,0.21717872,13007 -101539,CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,0,0.33167538,7539 -101540,CCN(CC)P(=O)(NC(=O)c1cccn1C)N(CC)CC,0,0.17636093,15777 -101597,COc1ccccc1NC(=O)COC(=O)C1CC1,0,0.08784585,21711 -101604,O=C(COC(=O)c1ccccc1)Nc1ccccc1Br,0,0.13951544,18365 -101615,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.6003545,2074 -101632,COc1cc(OC)cc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.35072052,6886 -101638,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CC1CCCO1,0,0.26746583,10241 -101700,Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.10820283,20519 -101742,CCP(=S)(CC)c1ccc(N(C)C)cc1,0,0.28607142,9365 -101754,NC(=O)NCCCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.17097877,16168 -101759,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1F,0,0.26873738,10182 -101765,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.48038447,3868 -101770,CCc1ccc(C2=NNC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1,0,0.44302484,4644 -101789,Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.36777028,6393 -101795,O=C(NN=C1CCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.79717696,407 -101796,Cn1cnnc1SCc1ccc(C(=O)N/N=C/c2cccs2)cc1,0,0.39267305,5802 -101804,O=C(CN1CCN(c2ccc(F)cc2)CC1)NC(=O)NCc1ccco1,0,0.13615385,18595 -101817,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccccc1,0,0.070779875,22435 -101839,Cc1ccc(C)c(OCc2nc3ccccc3[nH]2)c1,0,0.6579516,1419 -101841,CC1(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)CC1(Cl)Cl,0,0.21978168,12840 -101893,Cc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3,0,0.23752035,11786 -101923,C[C@@H](C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)C2CCCCC2C1=O,0,0.09708714,21180 -101939,N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1,0,0.15955438,16981 -101951,O=C(N(c1ccccn1)c1ccccn1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.21976496,12843 -101956,CCN(CC)CCCNC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1,1,0.21931772,12871 -101967,COc1cc(C(=O)OCC(=O)NC(=O)C2CCCCC2)ccc1OC(F)F,0,0.12034434,19710 -101968,COc1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC(F)F,0,0.36204472,6545 -101980,COc1cccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)c1OC,0,0.6636998,1362 -101982,O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccccc1,0,0.4312387,4902 -101983,Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(CCC#N)n1,0,0.24056606,11607 -101987,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(OC)cc3)nc2c1,0,0.13630429,18585 -101994,CCOCCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1,0,0.5380341,2897 -102002,CCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)ccc1OCC(=O)N1CCOCC1,0,0.10593375,20682 -102005,CCN(C(=O)COC(=O)CNC(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.09706321,21182 -102041,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1,0,0.27321616,9957 -102050,COCCn1c(=S)[nH]c2ccccc21,0,0.20907089,13488 -102063,CC1CN(C(=O)COC(=O)c2c(Cl)cccc2Cl)CC(C)O1,0,0.1049869,20740 -102072,Cn1cccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.1551908,17288 -102098,Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)c([N+](=O)[O-])n1,0,0.50111693,3496 -102099,COc1cccc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1,0,0.10844387,20501 -102104,CCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1,0,0.08139429,22010 -102108,CCSc1n[nH]c(=S)s1,0,0.22469428,12544 -102118,C=CCC1Cc2c(Br)cccc2C(CC=C)N1,1,0.4873066,3733 -102143,Cc1ccc(CONC(=O)c2ccc(OC(F)F)cc2)cc1,0,0.30832914,8456 -102163,Cc1cccc(N2CCN(C(=O)c3ccccn3)CC2C)c1,0,0.13392751,18769 -102175,COc1cc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1,0,0.33451828,7438 -102210,CCOc1ncccc1C(=O)OCC(=O)NC(=O)NC(C)C,0,0.107519194,20568 -102221,O=C(COC(=O)c1ccco1)NCc1ccc(Cl)cc1,0,0.16610768,16503 -102226,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(C)cc1,0,0.330873,7567 -102231,Cc1cc(/C=C(\C#N)C(=O)OCC#N)c(C)n1CC(C)C,0,0.40324038,5523 -102240,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=S)NC(C)C,0,0.1886946,14871 -102241,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.12532683,19371 -102242,CCc1ccc(C(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.20998758,13430 -102250,C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccco1,0,0.53817976,2896 -102264,OC1(c2ccc(F)cc2)CSC(=Nc2cccnc2)N1Cc1ccco1,0,0.5805392,2320 -102282,O=C(/C=N/NC(=O)c1ccccc1Br)c1ccccc1,0,0.47111788,4042 -102300,Cc1c(NC(=O)COC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.10847416,20500 -102307,CCC(C)NC(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.1272721,19246 -102310,COc1ccccc1CNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.081536576,22004 -102331,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)C2=O,0,0.20025072,14056 -102351,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccccc3)nc2c1,0,0.19804125,14195 -102361,O=C(CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1,0,0.12871256,19144 -102374,NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl,0,0.3038777,8642 -102391,O=C(NCC1CCCO1)c1ccc(Br)o1,0,0.12305468,19527 -102420,O=C(NCCOc1ccc(Cl)cc1)C1CCCCC1,0,0.24976823,11086 -102422,Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.67301357,1275 -102433,O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCO2,0,0.14082615,18261 -102498,Cc1ccc2nc(SC(C)C(=O)N3CC(C)OC(C)C3)[nH]c2c1,0,0.18433055,15202 -102500,CCN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.055597957,22814 -102518,COC(=O)CCCNC(=O)c1ccccn1,0,0.15253387,17455 -102539,CCc1cccc(CC)c1NC(=S)NCc1nc2ccccc2[nH]1,0,0.3559909,6736 -102556,COc1ccccc1CNC(=O)c1cc(=O)c2ccccc2o1,0,0.21926418,12877 -102583,C[C@H](NC(N)=O)C(=O)OCC(=O)NCc1cccs1,0,0.072019696,22386 -102603,COc1ccccc1Nc1nc(Cl)c(C=O)s1,1,0.7027429,1052 -102610,CC(C)c1ccccc1NC(=S)NCc1nc2ccccc2[nH]1,0,0.6911976,1140 -102611,CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1,0,0.5734554,2414 -102612,NNc1ccccc1C(F)(F)F,0,0.2615963,10541 -102680,Fc1ccccc1NC(=S)Nc1cccnc1,0,0.17122209,16143 -102681,CC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.21181227,13334 -102735,C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1,0,0.16571045,16536 -102754,COc1ccc(OC)c(NC2=NCCS2)c1,0,0.27508065,9868 -102759,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnccn1,0,0.16076735,16885 -102775,COc1ccc(Br)cc1-c1nc(CCl)cs1,0,0.5066412,3399 -102796,Cc1nn(-c2ccccc2)c(N)c1-c1ccccc1,0,0.4260136,5010 -102807,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1N,0,0.41005546,5353 -102814,Cc1cc(C)cc(N(CCC#N)C(=O)CSC2=Nc3ccccc3C3CC=NN23)c1,0,0.5073757,3387 -102847,CC1=C(C(=O)N2CCOCC2)C(c2c(F)cccc2F)NC(=O)N1,0,0.094411395,21347 -102878,CC1CCCCC1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1,0,0.29377416,9052 -102882,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C(F)(F)F)cc1,0,0.1431569,18122 -102906,Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)o1,0,0.2895243,9225 -102911,NC(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.05026212,22925 -102935,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCCCC1,0,0.76716113,591 -102939,NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.21937788,12866 -102950,NC(=O)COC(=O)c1sc2ccccc2c1Cl,0,0.25650057,10773 -102957,CC(C)c1ccccc1NC(=S)NC1CCCCC1,0,0.33608717,7383 -102961,Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1C,0,0.6077286,1986 -102971,COc1ccccc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.16718265,16429 -102984,O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.06356387,22664 -102987,COc1ccc(C(=O)COC(=O)c2ccc(N(C)C)cc2)cc1,0,0.32070574,7946 -102993,Cc1cc(C)cc(OCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.12754896,19229 -102994,COc1ccc(CC(=O)OCC(=O)Nc2cccnc2Cl)cc1OC,0,0.11983194,19744 -102999,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1,0,0.11809174,19874 -103000,CCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.116621554,19983 -103002,COC(=O)c1ccc(CSc2cc(C)c3cccc(C)c3n2)o1,0,0.607892,1983 -103005,CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1,0,0.14683451,17857 -103044,CCCCNC(=O)Nc1nc2ccccc2s1,0,0.30319443,8676 -103062,CC(=O)Nc1cccc(/C(C)=N/Nc2nc3ccccc3s2)c1,0,0.6346087,1665 -103093,COc1ccc(C(=O)CN2CCCCC2)cc1,0,0.34555012,7074 -103095,COc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1,0,0.18339115,15276 -103107,C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1cccs1,0,0.14224556,18177 -103110,CCNc1nc(NCC)n2c(SCC(=O)c3ccccc3Cl)nnc2n1,0,0.25603473,10788 -103214,O=C(COC(=O)c1ccncc1)c1ccccc1,0,0.15973257,16967 -103215,COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.3223094,7889 -103226,CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(Cl)cc2)c1C,1,0.35286903,6833 -103236,CC(=O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.1382963,18459 -103286,Cc1[nH+]csc1CCOC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.27877262,9696 -103300,O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1,0,0.19739723,14240 -103302,CC(=O)Nc1cc(C)nn1-c1nc2ccccc2s1,0,0.2693337,10155 -103305,COCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.1648594,16599 -103311,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.13699529,18540 -103319,CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccc1,0,0.1857424,15081 -103332,CC(C)(C)CC(=O)O/N=C(\N)c1ccncc1,0,0.11845972,19844 -103344,Cc1c(C=O)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1,0,0.5215637,3155 -103348,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccs1,0,0.3355295,7402 -103361,O=C(CN1CCCCC1CO)c1ccc(OC(F)F)cc1,0,0.20283876,13909 -103378,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(F)cc1,1,0.7578995,665 -103408,COc1cc(CC(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.10378854,20799 -103425,Cc1ccc(NC(=S)N(N)CCO)cc1,0,0.23328833,12033 -103460,O=C(COC(=O)c1cnccn1)NCc1ccc2c(c1)OCO2,0,0.09432388,21352 -103472,O=C(CSc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.1430099,18131 -103519,COc1cc(C)c(NC(c2ccccc2)c2ccccc2)cc1OC,0,0.71975845,925 -103522,CC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.41350642,5279 -103546,CC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17158501,16116 -103548,CCOc1cc(C(=O)NC(C)Cc2cccs2)cc(OCC)c1OCC,0,0.44896695,4499 -103585,C=CCNC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.3562807,6725 -103602,NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1,0,0.08405965,21888 -103624,CC1CCCCN1C(=O)COc1ccc2ccc(=O)oc2c1,0,0.1080264,20534 -103651,CCC(CC)c1nnc(NC(=O)c2cccnc2SC)s1,0,0.15779303,17120 -103659,COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1OC,0,0.17005222,16233 -103661,CC(OC(=O)c1ccccc1OCc1ccc(Cl)cc1)C(N)=O,0,0.32536918,7759 -103673,COCCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.054674644,22838 -103678,COCCn1c(C)cc(C(=O)COc2ncnc3ccc(Br)cc23)c1C,0,0.5944466,2151 -103687,COCC(C)n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O,0,0.31720516,8077 -103702,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.12906818,19109 -103705,COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C,0,0.8503527,168 -103707,O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2,0,0.18874326,14865 -103726,COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1,0,0.074829735,22268 -103756,Cc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C,0,0.36589915,6448 -103772,O=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl,0,0.33031413,7592 -103791,CCN(CC)CCCNC(=O)CSc1nc(C)cc(C)n1,0,0.090914726,21533 -103809,NC1=Nc2cccc3cccc1c23,0,0.4841147,3795 -103819,COCCNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.08358841,21914 -103828,COC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.23903951,11690 -103866,Cn1ccsc1=NC(=O)c1ccc(Cl)cc1,0,0.32257757,7875 -103887,COc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1,0,0.6088443,1969 -103888,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(C)cc1C,0,0.38780868,5900 -103889,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccccc1F,0,0.073748484,22311 -103921,CN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.09070575,21547 -103973,Cc1nc2ccc(NC(=O)Cc3ccccc3F)cc2s1,0,0.20839252,13531 -103979,CC(C)C(NC(=O)c1ccco1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.2162819,13064 -103990,CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.055186827,22825 -104013,Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1,0,0.69659793,1092 -104016,O=C(COC(=O)COc1ccc2ccccc2c1)NCC(F)(F)F,0,0.15747653,17131 -104019,COc1ccc2c(CC(=O)Nc3nccs3)coc2c1,0,0.2920743,9111 -104022,COc1ccccc1/C=N/NC(=O)c1sc(C)nc1C,0,0.36494574,6470 -104047,O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.17995998,15526 -104062,O=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1,0,0.2994508,8814 -104162,C/C(=N\NC(=S)NC(C)C)c1ccco1,0,0.20474294,13780 -104171,Cc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)c(Cl)c1,0,0.4058874,5444 -104177,COCCN(CCOC)C(=O)Nc1ccc(Cl)cc1,0,0.19656415,14301 -104197,CN/N=C/c1ccc(C#N)cc1,0,0.22902213,12291 -104226,COc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC,0,0.21556601,13105 -104228,CC1CCCC(NCC(=O)Nc2ccc(C(N)=O)cc2)C1C,0,0.17849608,15642 -104245,O=C(N/N=C1\CC2CC=CC12)c1ccc(Br)cc1,0,0.24268767,11465 -104307,COc1ccc(/C=N/NC(C)(C)C)c(OC)c1,0,0.31511474,8165 -104338,COc1ccc(/C=C2/SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC,0,0.23269771,12067 -104352,CC(C)(C)NC(=O)NC(=O)COC(=O)COc1ccc(Cl)cc1Cl,0,0.12610294,19313 -104364,COc1cccc(-c2nc(C=O)cs2)c1,0,0.4908008,3669 -104374,CCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1,0,0.45928636,4289 -104407,CCCCNC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.18158464,15418 -104411,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.09460081,21336 -104416,O=[N+]([O-])c1cc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)ccc1Cl,0,0.43971646,4709 -104419,CCCCNC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.084864706,21850 -104429,N=C(N)c1ccc(Cl)cc1,0,0.23919366,11678 -104450,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1,0,0.26384324,10427 -104459,Cc1[nH+]csc1CCOC(=O)c1ccccc1,0,0.24480993,11346 -104482,Cc1c(NC(=O)C(C)OC(=O)c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C,0,0.13486218,18681 -104485,NC(=O)NC(=O)CSc1ccccc1,0,0.12591356,19329 -104490,CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1,1,0.8104987,336 -104502,CSc1nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2s1,0,0.44926536,4494 -104503,O=C(NNC1=NCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.09932702,21052 -104511,CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2583409,10693 -104516,Cc1ccc(C)c(/C=N/Nc2ccccn2)c1,0,0.4508173,4456 -104519,CCn1c(C)nc2cc(OC)ccc21,0,0.2774298,9761 -104522,Cc1c(NP(=S)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.2425255,11475 -104530,COc1ccc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1,0,0.82915103,250 -104555,Cc1nnc(SC(C)C)n(N)c1=O,0,0.1361499,18596 -104582,NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3,0,0.15660344,17197 -104600,CCCCCC1=CCC/C1=N\NC(=S)NCc1ccccc1,0,0.2837716,9456 -104612,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2Cl)CC1,0,0.51096565,3322 -104622,N#CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.071391284,22416 -104633,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C,0,0.19721979,14252 -104641,CCOc1ncccc1C(=O)OCC(=O)c1ccc(F)cc1,0,0.24454507,11360 -104648,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc(Cl)c2)n(C)c1=O,0,0.106854625,20613 -104657,CC1CCCCC1NC(=O)COC(=O)COc1ccccc1Cl,0,0.15041764,17610 -104669,Cc1cc(C)c2nc(-n3nc(C)cc3N)cc(C)c2c1,0,0.64502585,1558 -104676,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)c(OC)cc1OC,0,0.29569674,8954 -104684,CCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N,0,0.33121362,7553 -104694,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.5044646,3434 -104704,CC(=O)c1cccc(NC(=O)COC(=O)C2=COCCO2)c1,0,0.11061659,20364 -104718,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(=O)n2ccsc2n1,0,0.41519073,5237 -104722,CCOc1ccc(NC(=O)CN(C)CC(=O)NC(C)c2ccccc2)cc1OCC,0,0.1127423,20218 -104746,O=C([O-])CSc1nc2c(c(C(F)(F)F)n1)CCCC2,0,0.33256423,7512 -104751,COc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)NC(C)(C)C,0,0.1442575,18041 -104770,COc1ccc(OCC(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1,0,0.26581752,10318 -104780,Cc1csc(=Nc2ccccc2)n1C,0,0.285736,9381 -104786,Cc1cc(C(=O)C(C)Cl)c(C)n1Cc1ccco1,0,0.27453092,9892 -104788,CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O,1,0.047932778,22954 -104818,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OC1CCCCC1=O,0,0.35603333,6735 -104856,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(=O)n(C)c1=O,0,0.10704423,20597 -104870,Cc1ccc(N(CCC#N)C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.23364758,12007 -104902,CCOc1ccc(Oc2ccc(Cl)cc2N)cc1,0,0.61193436,1928 -104912,CCN1CCN(C(=O)NC(c2ccc(C)c(F)c2)C(Cl)Cl)CC1,0,0.24434161,11371 -104916,Cc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.07270716,22361 -104928,CC(=O)N[C@@H](C)C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.108574204,20491 -104929,O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.15943208,16995 -104938,CNC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.20503788,13764 -104956,CC(Nc1ccc(F)cc1F)C(=O)NC(=O)NC1CCCCC1,0,0.124140225,19445 -104958,Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1,0,0.19887812,14146 -104959,CC(=O)Nc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.07059964,22443 -105012,C=CCNC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1CC=C,0,0.636556,1639 -105025,O=Cc1ccc(OCc2cn3ccccc3n2)cc1,0,0.44291902,4646 -105031,COc1ccc(NC(=S)Nc2ccccn2)cc1,0,0.20309621,13891 -105033,Cc1ccc2nc(SCC3CCCCO3)[nH]c2c1,0,0.28250906,9515 -105058,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.5133042,3291 -105067,Cc1cc(C)cc(NC(=S)/C(=C(\[O-])c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1,0,0.76732475,590 -105074,CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1,0,0.653068,1468 -105076,Cc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.43673915,4773 -105103,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.08683447,21754 -105104,CCCNC(=O)Nc1nc2ccccc2s1,0,0.3143475,8193 -105106,CCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.13360558,18794 -105109,CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,0,0.25186497,10982 -105126,CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC,0,0.57546926,2391 -105142,O=Cc1c(-c2ccccc2)nc2ccccn12,0,0.6496854,1495 -105171,N#CC1=C(N)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,0,0.58814156,2233 -105177,Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.44848245,4508 -105178,CCC(=O)c1ccccc1OCC(=O)Nc1c(C)cccc1C,0,0.1292714,19091 -105196,CC(OC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12)C(=O)NC(N)=O,0,0.12249096,19566 -105226,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.13485628,18682 -105250,Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.5968432,2126 -105270,CSc1ccc(/C=N/n2c(C)nnc2C)cc1,0,0.4764666,3941 -105287,Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccccc1Br,0,0.2428278,11459 -105297,COCCN(CCOC)C(=S)Nc1ccccc1,0,0.2075511,13577 -105343,CCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C1CCS(=O)(=O)C1,0,0.124037094,19457 -105348,CCc1cccc(CC)c1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.29119024,9146 -105360,Cc1ccc(CNC(=O)NCc2ccccc2)cc1,0,0.28977758,9196 -105375,Cc1csc(NC(=O)c2ccc(OCC3CCCO3)cc2)n1,0,0.27587262,9828 -105393,CCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1,0,0.43843764,4738 -105394,CCN(C(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)C1CCS(=O)(=O)C1,0,0.1021726,20888 -105412,CCOC(=O)NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,0,0.47874334,3897 -105415,O=C(/C=C/c1c(Cl)nc2ccccn12)Nc1ccc(F)cc1,0,0.6742862,1267 -105416,CNc1ccccc1C(C)(C)c1cc(-c2cccc(Br)c2)no1,1,0.67149884,1287 -105431,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.17563942,15831 -105432,Cc1ccc(NC(=S)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.48295358,3815 -105437,CC(C)CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O,0,0.03495987,23058 -105439,Cc1cnc(NC(=O)CSC(=S)N2CCOCC2)s1,0,0.1427058,18149 -105448,COc1ccccc1NC(=O)Nc1nc(C(C)(C)C)cs1,0,0.3547331,6778 -105453,CCN(CC)S(=O)(=O)c1ccc(OC)c(N)c1,0,0.27144638,10049 -105456,CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1,1,0.6703132,1298 -105460,O=C(CSc1nccc(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.15674974,17187 -105464,C/C(CC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.33923757,7285 -105466,Cc1noc(C)c1N=Nc1ccc(Br)cc1C(=O)O,0,0.28215763,9544 -105481,O=C(NCC1(N2CCCCC2)CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.24183121,11520 -105490,Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)c1,0,0.17086862,16177 -105516,CC(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.10027226,20999 -105519,COc1ccc(OC)c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.10409504,20781 -105526,CC(C)OC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,0,0.54775065,2766 -105541,O=C(Nc1nccs1)c1ccccn1,0,0.28798345,9292 -105561,COc1ccc(-c2cc(=Nc3ccc(C(=O)O)cc3)c3cc(C)ccc3o2)cc1,0,0.75498873,685 -105598,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2Cl)c1,0,0.17261155,16024 -105601,COc1ccc(-c2nc(NC(=O)Cn3cnnn3)sc2C)cc1,1,0.45714694,4340 -105621,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2C)c1,0,0.25638458,10774 -105648,CCc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.5914981,2189 -105678,CC(NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C)c1ccccc1,0,0.054695655,22836 -105690,Cc1cc(C(=O)COC(=O)c2nc3nccc(C)n3n2)c(C)n1CC1CCCO1,0,0.13741909,18513 -105694,COC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.49843895,3543 -105698,CC(SCc1cc(=O)n2c([nH]c3ccccc32)c1C#N)C(=O)O,0,0.3103368,8362 -105711,CCOC(=O)C1CCCN(C(=O)CSc2ccc(NC(C)=O)cc2)C1,0,0.05428328,22849 -105715,COc1cccc(CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1OC,0,0.3302576,7595 -105737,COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC,1,0.6186652,1850 -105738,N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N,0,0.4110703,5325 -105756,CN(C)C(=O)CSc1ncnc2scc(-c3ccccc3)c12,0,0.26645136,10284 -105759,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(Cl)cn1,0,0.12418417,19443 -105772,CN1CC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O,0,0.20641169,13649 -105774,CC(Oc1ccccc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.14049625,18293 -105781,CCOc1ncccc1C(=O)OCC(=O)c1ccccc1Br,0,0.2092494,13479 -105795,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(C)c1,0,0.19413905,14483 -105818,O=C(CNc1ccccc1F)N/N=C/C1CC=CCC1,0,0.11614643,20015 -105867,Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)s1,0,0.12246187,19569 -105879,O=C(/C=C/c1ccccc1[N+](=O)[O-])OC1CCCCC1=O,0,0.3629946,6520 -105924,CN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CCS(=O)(=O)C1,0,0.07351253,22329 -105935,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1,0,0.27670345,9788 -105948,O=C(CCNC(=O)c1ccccc1)Nc1cccnc1,0,0.07305977,22347 -105949,CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1,0,0.19995569,14075 -105960,N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccccn1,0,0.31171066,8296 -105965,CNC(=O)c1sc(-c2cccs2)nc1C,0,0.29174018,9121 -105969,CC(=O)Nc1cccc(C(=O)Nc2cccnc2)c1,0,0.1589062,17035 -105970,CC(Oc1ccccc1F)C(=O)NNC(=O)c1cc2ccccc2o1,0,0.15227695,17467 -105972,NNc1nc(C(F)(F)F)nc2ccccc12,0,0.45536998,4381 -105977,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.12593766,19326 -105996,Cc1ccc(-c2ccc(C)c(N)c2C)c(C)c1N,0,0.7497215,722 -106010,CCOC(=O)c1sc(SC)nc1N,0,0.23107506,12163 -106028,Cc1ccc(Nc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)s2)c(C)c1,0,0.18994895,14776 -106037,Cc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)n1,0,0.5372431,2912 -106043,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.092329465,21456 -106046,O=[N+]([O-])c1cccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)c1,0,0.6014229,2055 -106063,CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.1654459,16559 -106074,COC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.15199322,17491 -106082,Cc1c(NC(=O)c2c(N)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.19882643,14150 -106118,S=C(NCC(c1ccco1)N1CCCC1)Nc1ccccc1,0,0.31214604,8276 -106126,Nc1nc2ccc(F)cc2s1,0,0.27446812,9895 -106127,CCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C,0,0.27418005,9911 -106137,Cc1c(N/C(=N/S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15803117,17106 -106140,CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O,0,0.36406752,6488 -106145,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1,0,0.13700737,18539 -106171,COc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C,1,0.2750066,9873 -106184,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br,0,0.45099285,4450 -106185,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc(F)c1,0,0.11387722,20150 -106195,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc(OC)c1OC,0,0.12784326,19211 -106204,COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.36572814,6453 -106225,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.08412392,21886 -106231,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccco2)n1,0,0.34743074,7016 -106242,COC(=O)c1ccccc1NC(=O)COC(=O)C1CCCCC1,0,0.1014683,20930 -106258,COCCNC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.37605783,6185 -106261,CC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(C)c1=O,0,0.08013461,22071 -106270,CC1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.46017838,4273 -106279,Cn1c(=O)c(C(=O)COc2ccc(C#N)cc2)c(N)n(Cc2ccccc2)c1=O,0,0.22567046,12486 -106292,Cc1ccc(C)c(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.25342238,10908 -106301,COc1ccc(NC(=O)Cc2cccc(F)c2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.6693527,1308 -106307,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,0,0.3265866,7706 -106341,COc1cccc(CN(C)CC(=O)NCc2ccccc2Cl)c1OC,0,0.2032362,13881 -106380,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1,0,0.35635743,6723 -106386,O=C(Nc1ccc(N2CCOCC2)cc1)c1c(F)cccc1Cl,0,0.2863806,9355 -106395,Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1,0,0.51491416,3265 -106404,Cc1sc2ncnc(N(C)CCc3ccccn3)c2c1C,0,0.40130383,5577 -106419,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)(C)C)n[nH]1,0,0.31685638,8090 -106442,COc1ccc(-c2csc3nc(C)nc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c23)cc1OC,0,0.7829431,489 -106466,COc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)ccc1OCC(=O)N1CCOCC1,0,0.07255048,22366 -106468,Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2sc3c(c12)CCC3,0,0.662248,1378 -106471,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(C)s1,0,0.15913536,17012 -106474,NS(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)c1,0,0.09632621,21216 -106477,CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1,0,0.10899024,20466 -106500,C=C(C)CNC(=S)N/N=C/c1ccco1,0,0.117992185,19884 -106502,Cc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1,0,0.1400033,18331 -106519,Cc1nnc(NC(=O)c2ccc3ccccc3n2)s1,0,0.30620578,8529 -106525,Cc1cc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)no1,0,0.11410487,20137 -106546,Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N(C)C,0,0.5350815,2944 -106548,CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O,0,0.3021288,8717 -106564,CC(OC(=O)C1=COCCO1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.16424225,16650 -106565,CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1,0,0.34551227,7076 -106584,O=[N+]([O-])c1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1,0,0.42968464,4930 -106596,CCSc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.12920831,19095 -106603,CSc1ccccc1NC(=O)CN(C)Cc1cc(=O)n2ccsc2n1,0,0.16658644,16462 -106666,O=C(CN1CCN(c2ccccc2F)CC1)NC(=O)NCc1ccco1,0,0.12841862,19167 -106668,COc1ccc2nc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)sc2c1,0,0.6458607,1545 -106721,COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.6566811,1432 -106738,CNCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.29510638,8985 -106746,O=C(NC1CCCC1)c1ccc([N+](=O)[O-])s1,0,0.17602094,15799 -106763,CSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.20227903,13950 -106764,COc1ccc(OC)c(NC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.12608744,19317 -106771,Cc1ccc2c(C)cc(=S)[nH]c2c1,0,0.40603778,5437 -106788,FC(F)Oc1ccc(NC(=S)Nn2cnnc2)cc1,0,0.17473345,15879 -106799,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(Cl)cc1,0,0.28123704,9594 -106818,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C,0,0.33249086,7514 -106833,COc1cccc(CN(C)C(=S)Nc2cccc(C)c2)c1,0,0.34796602,6992 -106865,CCOC(=O)c1nc2ccccc2c(C)c1C,0,0.42580366,5014 -106869,COc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c(OC)c1,0,0.31195536,8284 -106871,Cc1cnc(NC(=O)Cc2cccs2)s1,0,0.28963622,9214 -106906,O=C(c1ccccc1)c1ccc(O)cc1O,0,0.37047642,6313 -106911,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1F,0,0.3940285,5770 -106912,NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,1,0.27975538,9657 -106928,CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NCCOC)nc2ccccc21,0,0.07641515,22212 -106946,O=C(O)/C(=C\c1cccs1)c1ccc(F)cc1,0,0.316673,8100 -106956,Cc1ccc(C(=O)Nn2cnnc2)cc1S(=O)(=O)N1CCOCC1,0,0.0840814,21887 -106978,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.2758365,9833 -106979,COc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1OC,0,0.17224912,16059 -106984,O=C1NC(CCc2ccccc2)C(=O)N1CCOc1cccc(Br)c1,0,0.3644143,6479 -106998,CCOC(=O)c1c(Cc2ccccc2)c[nH]c1C,0,0.32662404,7705 -107006,COc1ccc(NC(=O)c2cccnc2SC)cc1OC,0,0.1739863,15930 -107012,COc1ccccc1CNC(=O)COc1ccc2c(c1)CCC2,0,0.23010708,12225 -107026,Cc1ccc(-c2csc(=S)[nH]2)cc1,0,0.33526343,7414 -107029,COCCCn1cn[nH]c1=S,0,0.1405329,18291 -107032,CC(C)(C)C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.21785332,12964 -107051,Cc1c(C(=O)c2ccccc2)c2ccccn2c1CCC#N,0,0.29004464,9189 -107065,O=C(c1ccc([N+](=O)[O-])o1)N1CCc2ccccc2C1,0,0.8636313,136 -107081,CCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1,0,0.40280455,5535 -107091,CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCC1CCCO1,0,0.16436568,16642 -107095,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1,0,0.40909263,5369 -107116,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Cl,0,0.1411788,18247 -107129,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccnc2)nc1,0,0.34632078,7053 -107140,Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)no1,0,0.07284633,22358 -107146,CC(C)N(C(C)C)S(=O)(=O)c1ccc(NN)nc1,0,0.31146017,8310 -107150,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1Cl,0,0.2864922,9350 -107155,Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)O)cc12,0,0.5293151,3024 -107160,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C)c1,0,0.17832373,15653 -107168,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCc2ccccc21,0,0.26284695,10480 -107169,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.2231555,12641 -107170,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1,0,0.3056688,8556 -107174,CCOc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)cc1,0,0.21854499,12918 -107179,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccc(C(=O)O)cc1,0,0.27119505,10066 -107206,O=c1cc(CSc2nnnn2-c2ccc(O)cc2)nc2sccn12,0,0.2623092,10504 -107250,N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(Cc2ccccc2)c1=O,0,0.5739348,2407 -107252,CCN(CC(=O)NCCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.22744948,12396 -107254,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1F,0,0.12667778,19278 -107262,CNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1,0,0.28593016,9373 -107275,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.39994833,5622 -107284,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1OC(F)F,0,0.0853309,21826 -107291,COCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.19949405,14106 -107302,CC(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.19152722,14653 -107304,CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27763355,9746 -107309,CCC(CC)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1,0,0.18875585,14864 -107318,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2N)c1,0,0.083013766,21942 -107326,O=C(O)c1nn(-c2ccccc2C(F)(F)F)cc1O,0,0.102625094,20862 -107334,CC(C)C(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.105697505,20694 -107367,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,0,0.4854432,3770 -107368,CSCCC(NC(=O)COc1ccccc1)C(=O)O,0,0.09851481,21100 -107375,Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.2410053,11572 -107381,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.1360711,18605 -107407,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.16364884,16693 -107416,CC(C)C(C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.22935212,12272 -107426,O=C(O)/C=C/C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18221681,15371 -107449,CCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.22539625,12505 -107474,CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.11215915,20262 -107482,O=C(O)Cc1coc2ccc3ccccc3c12,0,0.33329472,7486 -107484,CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1,0,0.11556962,20041 -107495,Cc1nc(-c2cccs2)ccc1C(=O)O,0,0.17336594,15973 -107497,CCOc1ccccc1OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.0979506,21132 -107544,Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.15843882,17069 -107549,O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sccn12,0,0.13615906,18594 -107607,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCOCC1,1,0.88466644,88 -107621,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCCCC1,0,0.12822172,19187 -107626,COCCNC(=S)N/N=C(\C)c1cccc(OC)c1,0,0.15944593,16992 -107631,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)cc2OC)c1,0,0.33071646,7577 -107653,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.20022991,14059 -107671,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccccc1OC(F)F,0,0.15591036,17238 -107682,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.2585558,10684 -107702,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)cc1,0,0.17151278,16121 -107704,CCOc1ccc(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)cc1,0,0.36664054,6429 -107722,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C,0,0.15120438,17558 -107735,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)NC)c1C,0,0.33811045,7325 -107745,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.118352935,19853 -107799,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1,0,0.16671675,16455 -107802,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.23220204,12099 -107818,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C,0,0.13555256,18638 -107822,O=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1,0,0.15553348,17270 -107827,COCCCn1cnnc1SCc1nc2sc(C(C)=O)c(C)c2c(=O)[nH]1,0,0.23048304,12198 -107830,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1,0,0.6210483,1814 -107851,O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20074914,14035 -107863,O=C(CSc1ncnc2sccc12)Nc1ccccc1F,0,0.23818925,11736 -107864,O=C(c1cc(C(=O)N2CCOCC2)c2nc3ccccc3n2c1)c1cc(Cl)cc(Cl)c1O,0,0.7259374,871 -107880,Clc1ccccc1N=C1NN=C(c2cccs2)CS1,0,0.5893159,2219 -107886,COc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(OC)c1,0,0.836511,221 -107894,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1,0,0.0633395,22670 -107914,CC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1,0,0.16715305,16431 -107941,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1ccccc1,0,0.23038994,12201 -107951,CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NC(C)C)cc1,0,0.24487168,11341 -107954,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)cc1,0,0.27242476,9997 -107963,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(CC)cc1,0,0.18509983,15138 -107970,COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1Cl,0,0.32052198,7955 -107996,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.4302311,4917 -108003,Cc1ccc(S(=O)(=O)N(c2cc(Cl)c(O)c(Cl)c2)P(=O)(OC(C)C)OC(C)C)cc1,0,0.57594895,2383 -108039,O=C(NCc1ccco1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.10143759,20932 -108042,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17975922,15543 -108046,CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.37385568,6227 -108052,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.057259317,22781 -108053,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.28387007,9451 -108092,COc1ccc(CCN(C)C(=O)CSc2ncnc3sccc23)cc1OC,0,0.28206593,9556 -108096,O=C(OCC(=O)c1ccc[nH]1)c1ccccc1,0,0.20336759,13871 -108097,CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O,0,0.12235934,19578 -108099,Cc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1,0,0.3585172,6660 -108105,Cc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.24816802,11155 -108111,Cc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.0746702,22274 -108116,C/C(=N\NC(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.2712558,10062 -108121,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(O)cc2O)cc1,0,0.47820774,3909 -108125,CC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.065432504,22609 -108153,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.14012304,18324 -108159,C=CCn1c(C)csc1=Nc1ccc(C(=O)O)cc1,0,0.23140973,12144 -108188,CCOC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc(CC)c1C,0,0.19859937,14162 -108215,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.081214376,22017 -108267,CC(C)N(CC(N)=O)C(=O)c1sc2cc(F)ccc2c1Cl,0,0.3409467,7222 -108268,COc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.11507848,20071 -108279,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl,0,0.14556807,17936 -108305,COc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)c1OC,0,0.5064272,3406 -108308,O=C(O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.23781547,11760 -108320,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1,0,0.4148636,5250 -108336,O=C(O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,0,0.29902267,8833 -108344,OC(CNCc1ccccc1)COCc1ccc(Cl)cc1,0,0.44586644,4568 -108363,O=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1,0,0.22874206,12305 -108365,CCOC(=O)c1c(O)c2ccccc2oc1=O,0,0.35156393,6862 -108369,CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.16211683,16799 -108381,Cc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)n1,0,0.55782974,2611 -108395,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.3099336,8385 -108400,COCCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,1,0.578234,2345 -108439,Cc1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.21005042,13426 -108449,Cc1ccc(S(=O)(=O)N(C)c2ccc3ccccc3c2)cc1,0,0.6731277,1273 -108479,O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.37106407,6292 -108489,Cc1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.16384476,16674 -108493,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2cc1OC,0,0.26852182,10193 -108499,CN(C)CCNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.37908253,6111 -108515,CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCCCC1,0,0.18820754,14911 -108518,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.050040573,22931 -108534,C/C(N)=C(/C#N)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.12304856,19528 -108541,Cc1cc(Cl)ccc1OCCCC(=O)NN,0,0.34890765,6957 -108576,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1,0,0.051562574,22901 -108594,NS(=O)(=O)c1ccc(-n2cccc2C=O)cc1,0,0.32738414,7685 -108611,O=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.119655214,19766 -108613,CSCCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O,0,0.23665215,11823 -108639,CSCCC(NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.054177687,22852 -108646,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1,0,0.36999565,6322 -108650,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O,0,0.3751969,6203 -108666,C=CCN(c1ccccc1C(=O)O)S(=O)(=O)/C=C/c1ccccc1,0,0.22537798,12506 -108706,CCn1c(SCC(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.11907669,19804 -108708,O=C(CCl)Nc1ccccc1C(=O)NCc1ccccc1,0,0.7207051,914 -108727,COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.089183934,21628 -108737,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.4902316,3676 -108754,O=C1NC(CCc2ccccc2)C(=O)N1CCOc1ccccc1,1,0.30285615,8690 -108755,COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.10873664,20482 -108768,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.08824489,21688 -108780,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1,0,0.11013565,20399 -108791,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(C)(=O)=O,0,0.23954174,11661 -108792,CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.13851066,18445 -108817,Cc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],0,0.08866262,21662 -108820,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCCOc1ccc(Cl)cc1,0,0.38914576,5870 -108847,COc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-],0,0.14267182,18152 -108848,COC(=O)c1cccc(Nc2ncnc3sccc23)c1,0,0.3672184,6411 -108879,Cc1ccc(C2=NN(C(=O)CSc3nc4ncc(Cl)cc4[nH]3)C(c3ccco3)C2)cc1,0,0.7004059,1067 -108881,CCOc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1OC,0,0.604501,2022 -108891,CCc1nn(CC(=O)Nc2cc(C)ccc2C)c(=N)s1,0,0.35882512,6648 -108919,O=C(CCSc1ccc(Cl)cc1)NCc1ccncc1,0,0.19470926,14432 -108940,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.26897097,10167 -108941,CN(C)CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.2854723,9390 -108950,CCN(CC)CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,0,0.55155283,2703 -108960,O=C(c1ccc(F)cc1Cl)N(c1ccccn1)C1CCCCC1,0,0.274972,9875 -108979,Cn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O,0,0.09519745,21295 -108987,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccc(Cl)c1,0,0.19800976,14198 -108999,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16597976,16512 -109020,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nn[nH]n2)c1,0,0.23852949,11719 -109034,O=C(Cn1nnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08666541,21768 -109065,Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)c(C)c1,0,0.192029,14619 -109081,C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1-c1ccncc1,0,0.22523175,12516 -109114,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)c1C,0,0.74866694,731 -109129,Cc1csc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.08449925,21869 -109137,COCCCN(CC(=O)O)S(=O)(=O)c1ccccc1,0,0.11155134,20304 -109140,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2Cl)ccc1Cl,0,0.29319984,9070 -109143,Cn1ccnc1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16444682,16637 -109145,C=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O,0,0.05726901,22780 -109151,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.2754836,9849 -109159,O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.66374505,1361 -109168,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1,0,0.80571043,351 -109176,COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1OC,0,0.4418253,4662 -109179,Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1,0,0.47598752,3950 -109187,O=C(COC(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.14199136,18195 -109202,Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,0,0.80297595,369 -109226,Cc1ccc(C(=O)Nc2nccs2)cc1,0,0.25922233,10651 -109228,Cc1ccc(SCC(=O)NC(=O)NC(C)C)c(C)c1,0,0.23205674,12109 -109255,COCCOC(=O)c1c(NC(=O)CN2c3ccccc3CC2C)sc(C(N)=O)c1C,0,0.42204893,5089 -109261,CC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.14846295,17747 -109267,O=C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.18111926,15446 -109276,COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1,0,0.20253731,13931 -109342,Cc1cc(=O)[nH]c(NN=C2CCC(C(C)(C)C)CC2)n1,0,0.31587377,8131 -109343,Cc1cc(N)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1,0,0.20278631,13911 -109375,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.14463371,18009 -109408,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N(C)C)c2)cc1,0,0.15268886,17441 -109409,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2nccs2)CC1,0,0.1049312,20745 -109415,CN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.3066452,8517 -109420,Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1,0,0.40481052,5474 -109421,Cc1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1,0,0.7509943,713 -109500,Cc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C,0,0.4048506,5473 -109504,CC(C)CC1NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O,0,0.16629343,16484 -109517,COc1ccc(N2CCN(CC(O)COC(C)(C)C)CC2)cc1,0,0.17935295,15574 -109527,COc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1,0,0.15497977,17298 -109528,COc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1,0,0.6870989,1164 -109529,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(Br)c1,0,0.15864216,17058 -109534,COc1ccc(-c2[nH]ncc2-c2cscn2)c(O)c1,0,0.5843898,2275 -109545,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.08682703,21755 -109546,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1,0,0.22996853,12232 -109554,O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1,0,0.14071807,18272 -109561,CC(C)(C)NC(=O)CO/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.4747273,3974 -109564,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.07904755,22103 -109574,O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1,0,0.123714134,19481 -109614,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.1405144,18292 -109618,COc1cccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)c1,0,0.6022924,2042 -109622,Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl,1,0.7605683,652 -109629,O=C(O)C1Cc2ccccc2CN1C(=O)CCl,0,0.7705779,565 -109643,Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1,0,0.47519797,3965 -109658,COCCNCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.096014544,21239 -109660,COc1ccc(C2=NN(C(=O)COc3ncnc4ccccc34)C(c3ccco3)C2)cc1,0,0.64286125,1581 -109671,Cc1nn(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1[N+](=O)[O-],0,0.07724402,22184 -109678,CC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.22354165,12620 -109681,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCOCC1,0,0.4330681,4857 -109683,C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1,0,0.608854,1968 -109684,O=C(O)c1cccc(NN=C2c3ccccc3-c3ccccc32)c1,0,0.65132374,1477 -109699,COCCn1c(SCc2ccccc2F)nc2ccccc2c1=O,0,0.43184677,4886 -109702,CSc1cccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)c1,0,0.23043853,12199 -109703,Cc1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)Nc2ccc(C)cc2C)c(C)c1,1,0.6763319,1250 -109706,O=C(C1CC(Cl)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.1290264,19113 -109707,CN(C(=O)COC(=O)c1ccc[nH]c1=O)C1CCCCC1,0,0.099950805,21017 -109721,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccncc1,0,0.19916053,14125 -109724,Cc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,0,0.15824224,17086 -109749,O=C(Cn1c(CO)nc2ccccc21)NCCc1ccccc1,0,0.14506793,17972 -109753,Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.5756872,2388 -109766,COc1ccc(-n2cc3c(=O)[nH]nc(-c4ccccc4)c3n2)cc1,1,0.5872381,2243 -109767,COc1cc(OC)cc(C(=O)NC(C(=O)O)C23CC4CC(CC(C4)C2)C3)c1,0,0.29076642,9162 -109770,CCc1ccccc1N(C(C)=O)c1nc(CCl)cs1,0,0.56434983,2523 -109779,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1,0,0.13607448,18603 -109803,CCc1ccc(NC(=O)COc2ccc(Br)cn2)cc1,0,0.2997029,8796 -109804,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1C,0,0.26383147,10428 -109805,S=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.27898416,9684 -109825,Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.78483194,477 -109830,COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.13164335,18917 -109840,CC1CCCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.14057276,18286 -109842,CSCCC(NC(=O)COc1cccc2ccccc12)C(=O)O,0,0.12222917,19584 -109869,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1,0,0.056311175,22801 -109882,CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C,0,0.2901655,9183 -109886,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(N)=O)ccc1Cl,0,0.24035938,11616 -109895,Cc1csc(NC(=O)C(NC(=O)c2ccccc2F)C(C)C)n1,0,0.20953253,13462 -109900,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(C)O1,0,0.15871796,17051 -109910,Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.4479819,4525 -109911,COc1ccc(C)cc1NC(=O)C(Sc1nncn1C)c1ccccc1,0,0.21353048,13237 -109929,O=C(O)c1cccnc1SCc1cn2cc(Br)ccc2n1,0,0.1335846,18796 -109932,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.117925175,19885 -109950,Cc1cccc(NCc2ccccc2)c1,0,0.3554202,6757 -109974,Cc1nc2ccccc2c(C)c1C(=O)c1ccc(F)cc1,0,0.7841905,481 -109986,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.11876966,19827 -110004,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1,0,0.08352824,21919 -110058,COc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.30519247,8581 -110093,O=S1(=O)CC(O)C(N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)C1,0,0.40510398,5463 -110100,CC(C)(C)c1cc(/C=N/OCC(=O)NN)cc(C(C)(C)C)c1O,0,0.6109618,1938 -110114,O=C(O)c1cccc(N/N=C/c2ccc(F)c(F)c2)c1,0,0.27869502,9704 -110119,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O,0,0.57187635,2438 -110139,Cc1cc(C)cc(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2cccc(C)c2)c1,0,0.61655945,1872 -110141,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.11429969,20128 -110180,COc1ccc(CCN(C)CC(O)c2ccccc2)cc1OC,0,0.27349472,9941 -110212,N#CCc1c(C#N)c(N)nc(N2CCCC(CO)C2)c1C#N,0,0.46311113,4224 -110213,CC1CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC(C)O1,0,0.112714864,20221 -110217,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.25634554,10778 -110218,O=C(O)Cc1sc(-c2ccccc2)nc1-c1cccs1,0,0.5375564,2904 -110235,O=C(O)CCS(=O)(=O)c1ccccc1Cl,0,0.24226758,11492 -110248,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccccc2Br)c1,0,0.22423577,12574 -110253,CC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O,0,0.22360231,12613 -110311,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1[N+](=O)[O-],0,0.12957634,19072 -110313,CCn1c(O)c(N=N)c2ccccc21,0,0.38165388,6054 -110314,Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.12254723,19559 -110322,O=c1[nH]cnc2sc3c(c12)CCCCC3,0,0.43670487,4774 -110324,COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16535741,16568 -110336,Cc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.39768076,5689 -110345,CCCCC1=NN2CCS(=O)(=O)N=C2S1,0,0.14912064,17701 -110369,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.05647993,22794 -110379,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Br)cc1,0,0.5723635,2428 -110402,Cc1cc(=O)[nH]c(N/N=C/c2ccccc2C(F)(F)F)n1,0,0.57403076,2405 -110408,CCN(CC)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.62325144,1791 -110410,O=C(O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.12825587,19180 -110434,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O,0,0.4922891,3643 -110439,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1,0,0.18944442,14819 -110457,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C,0,0.0758202,22235 -110458,C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C,0,0.21751522,12988 -110464,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCC1CCCCC1,0,0.10923228,20451 -110472,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.28669575,9341 -110477,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.123744704,19478 -110492,O=C(O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.24709202,11227 -110498,COc1ccccc1NS(=O)(=O)c1cc(NC(C)=O)ccc1N1CCCCC1,0,0.43751273,4755 -110503,O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.50145453,3485 -110515,COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.050356586,22920 -110527,Cc1ccc(CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.6317448,1698 -110538,CCOC(=O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC,0,0.32679176,7703 -110539,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.14569788,17929 -110548,C=CCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S,0,0.12069654,19679 -110566,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ncnc2cc([N+](=O)[O-])ccc12,0,0.50132924,3490 -110581,Cc1cc(O)c(C(=O)Cc2csc(C)n2)c(O)c1,0,0.24950744,11100 -110591,O=C(COc1ncnc2sccc12)N1CCN(C(=O)c2ccco2)CC1,0,0.10526639,20726 -110604,COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.053643707,22865 -110636,Cc1cc(C)cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.08457272,21860 -110649,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NCC(C)C,0,0.29957077,8804 -110669,Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1,0,0.17571871,15825 -110685,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1,0,0.34773162,7003 -110690,Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N(C)C,0,0.09099564,21527 -110700,Oc1ccc2ccccc2c1CN1CC=C(c2ccccc2)CC1,0,0.80018294,389 -110716,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1,0,0.30136988,8740 -110719,Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,0,0.47102857,4045 -110729,O=C1CCCN1CCCNc1ncnc2sccc12,0,0.17669931,15756 -110733,CCOc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)cc1,0,0.1840741,15220 -110742,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.24777497,11173 -110756,CC(=O)CSc1ncnc2sc3c(c12)CCC3,0,0.40265438,5539 -110767,CNc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.15782988,17115 -110774,Cc1ccc(OCCNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.34558696,7072 -110778,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)N(C)C,0,0.3340264,7453 -110784,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1,0,0.18796438,14926 -110823,COc1cccc(/C=C(/C(=O)OCC(N)=O)c2ccccc2)c1,0,0.42509142,5030 -110841,COc1ccc(C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCCC1,0,0.17914823,15590 -110845,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.1571917,17152 -110856,Fc1ccccc1Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2,0,0.52922446,3025 -110861,COc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2cc1OC,0,0.7690118,573 -110878,Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1,0,0.080841206,22031 -110880,CC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O,0,0.33754495,7341 -110886,CCOc1ccccc1Nc1nnc(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1,0,0.36222753,6540 -110921,O=C(CNCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0825622,21957 -110927,O=C(O)c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1,0,0.42015752,5138 -110933,CC1CCc2c(sc3ncnc(NCc4cccnc4)c23)C1,0,0.58412933,2278 -110957,CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.14866947,17735 -111009,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\C(=O)N(C)C(=S)N1C,0,0.61057633,1947 -111010,Cc1cnc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cn1,0,0.20915185,13484 -111031,CCc1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.29396272,9039 -111037,COC(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.052414287,22885 -111038,COc1cc(C#N)ccc1OCC(=O)NCc1cccs1,0,0.1643406,16644 -111073,COc1ccc(C2=NN(C(=O)CSc3nc4ncc(Cl)cc4[nH]3)C(c3ccco3)C2)cc1,0,0.6978901,1085 -111080,O=C(O)Cc1csc(-c2ccc(F)cc2)n1,0,0.14447239,18021 -111093,CN(C)S(=O)(=O)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl,0,0.1474206,17818 -111099,Cc1csc(NC(=O)c2cc(C)nc3ccccc23)n1,0,0.57648605,2375 -111110,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1,0,0.07168768,22398 -111111,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.103162326,20838 -111116,O=S(=O)(Nc1nc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1,0,0.63341457,1678 -111122,CCN1CCCC1CNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.20041808,14049 -111126,CC(NS(=O)(=O)c1ccccc1)C(=O)NCCc1ccccn1,0,0.09125092,21511 -111145,CCCCOCCCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.145436,17948 -111153,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)CC2)cc1C,0,0.11375729,20155 -111158,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.29281002,9092 -111172,CN1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.25140905,11010 -111186,COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O,0,0.7071437,1013 -111191,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N2CCCC2)cc1,0,0.123216316,19520 -111193,COc1ccccc1C1=NNC(=Nc2cccc(S(=O)(=O)N(C)C)c2)SC1,0,0.38617998,5940 -111197,N#Cc1ccc(OCC(=O)N/N=C(\CCC(=O)O)c2cccs2)cc1,0,0.13109012,18968 -111203,COc1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1F,0,0.17397028,15932 -111209,O=C(O)C(Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O,0,0.28474167,9419 -111230,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.08183542,21989 -111260,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCC(F)(F)F)c1,0,0.060185038,22733 -111282,COc1ccccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.21327883,13252 -111310,Cc1cc(C)cc(NC(=O)COC(=O)CN=C2NS(=O)(=O)c3ccccc32)c1,0,0.18242383,15355 -111324,O=S1(=O)CCN2C=C(Cl)C=C(Cl)C2=N1,0,0.24406801,11391 -111332,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(C(C)=O)c3)c2c1,0,0.34528294,7086 -111341,COCCNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.22310995,12643 -111350,COc1cc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1OC,0,0.37467784,6214 -111362,COc1cc(CC(=O)NCC2COc3ccccc3O2)cc(OC)c1OC,0,0.38505888,5967 -111370,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.10062022,20976 -111373,COc1ccc2ccc(O)c(CN3CC=C(c4ccccc4)CC3)c2c1,0,0.8649124,134 -111374,Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.1452081,17964 -111383,CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1=O,0,0.057549104,22777 -111413,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1,0,0.06381769,22656 -111414,CN(C)S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.07158148,22403 -111427,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,0,0.22328076,12631 -111454,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1,0,0.107551664,20565 -111466,CCc1ccc(-c2nc(CN3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)c(C)o2)cc1,0,0.24602003,11283 -111467,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.25569466,10805 -111472,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC,0,0.23692614,11808 -111491,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.27415085,9913 -111502,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.34053037,7235 -111505,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)c1,0,0.18654439,15015 -111516,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.25712553,10744 -111523,CCOc1ccc(N(CC(=O)NC2CCCC(C)C2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21282184,13272 -111529,CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.23370945,12002 -111552,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.15655683,17199 -111577,COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1,0,0.8199658,289 -111586,O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.51934594,3177 -111602,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.20376116,13846 -111613,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.22045031,12803 -111622,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1,0,0.1205825,19687 -111642,CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.0915128,21495 -111653,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1,0,0.17302495,15990 -111687,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.23784412,11758 -111696,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.44417778,4608 -111699,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.26830533,10208 -111710,O=C(Nc1cccc(F)c1)C1C2C=CC3(CN(CCCN4CCOCC4)C(=O)C13)O2,0,0.12395102,19463 -111712,CCOc1ncccc1C(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)CCO)c2)c1,0,0.2817172,9569 -111727,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCn2c1nc1ccccc12)c1ccc(C(C)C)cc1,0,0.56366825,2539 -111733,O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.20350899,13861 -111747,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC,0,0.36106932,6574 -111754,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1,0,0.09116519,21518 -111770,CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.6283694,1742 -111772,CCOCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.078927286,22105 -111783,CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.14535348,17953 -111797,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2204705,12801 -111802,CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.45783028,4329 -111846,C=CCn1cc(C(=O)NCCOC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.14895417,17713 -111848,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1,0,0.12814268,19192 -111857,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.16753796,16396 -111858,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ccc21,0,0.3391287,7291 -111867,CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.2349588,11933 -111884,CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.21250468,13290 -111886,CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.24415244,11388 -111895,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1,0,0.37529892,6199 -111910,CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C,0,0.7299509,847 -111919,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1CCc1ccccc1,0,0.24180497,11523 -111924,COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CC(c2ccccc2)CC1=O,0,0.19185685,14629 -111956,COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.26253456,10493 -111980,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21,0,0.66064775,1396 -112003,CCOC(=O)N1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1,0,0.24952202,11098 -112040,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1,0,0.30833876,8454 -112044,CCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1,0,0.13489453,18680 -112046,CCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.21862984,12912 -112066,CC(CCc1ccccc1)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.21239139,13296 -112142,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3c(c2=O)SCC3)cc1,0,0.365835,6449 -112144,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)CC1,0,0.1426194,18157 -112158,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.29425898,9030 -112159,COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1,0,0.34179166,7197 -112165,COc1ccc(N2C(=O)CCC(C(=O)NCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.10672639,20621 -112174,Cc1ccc(N(C(=O)C2CCC(=O)N2)C2(C(=O)NC3CCCCC3)CCCCC2)cc1,0,0.1242368,19441 -112221,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.09202477,21466 -112227,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O,0,0.07234792,22371 -112228,CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1,0,0.21602428,13076 -112231,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,0,0.2638128,10429 -112236,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCC2)C1=O,0,0.13545522,18645 -112239,CC(O)CNc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.21254846,13286 -112245,COc1ccc(C2C(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.16545856,16558 -112274,COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1,0,0.6738834,1268 -112303,COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.20193054,13968 -112321,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4)c(=S)[nH]c3c2)CC1,0,0.19743697,14235 -112352,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc(OC)c1OC,0,0.035822544,23055 -112365,COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21,0,0.19572628,14364 -112386,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.27134544,10057 -112415,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1,0,0.43611294,4789 -112440,O=c1c2ccccc2nnn1CSc1nnnn1-c1ccc(O)cc1,0,0.23499602,11931 -112448,COc1ccc(CCC(=O)Nc2sccc2C#N)cc1,0,0.27787337,9736 -112449,COc1ccc(-c2nc(C=O)cs2)cc1,0,0.47668332,3936 -112451,CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.30353835,8663 -112453,Cc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.11660038,19987 -112457,CC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,1,0.15564314,17259 -112491,Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.25746596,10729 -112516,COc1cc(CC(=O)Nc2ccccc2N2CCCCC2)cc(OC)c1OC,0,0.60047007,2070 -112529,COc1ccc(-c2[nH]nc3c2C(c2ccccc2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1,0,0.3499736,6913 -112539,Cc1c(C(=O)Nc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.5062049,3411 -112541,CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1cccc(C)c1,0,0.15972663,16968 -112552,O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.07433451,22287 -112557,COc1ccc(-c2nnc(S/C(=C/c3ccc(Cl)cc3)C(=O)O)o2)cc1,0,0.6079157,1982 -112578,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c(NC(C)=O)c2)CC1,0,0.19728301,14244 -112599,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.6004366,2072 -112625,COc1ccc(CNC(=O)CSc2nnnn2C)cc1OC,0,0.1052884,20723 -112628,CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.12222339,19585 -112634,NC(=O)NC(=O)COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.10332743,20824 -112659,COc1cccc(CN(C)C(=O)c2csc3c2CCCC3)c1OC,0,0.4258481,5012 -112673,COc1ccc(CCNC(=O)c2cccnc2SC)cc1,0,0.20675093,13631 -112679,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC(C)C)c1C,0,0.13277747,18850 -112688,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.16578412,16527 -112739,CCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.0886758,21661 -112767,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1,0,0.19231324,14599 -112811,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C,0,0.47203916,4024 -112817,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1,0,0.32292002,7854 -112821,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCc2ccccc21,0,0.09056704,21555 -112868,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(C(N)=O)c1C,0,0.30775905,8476 -112875,COc1ccccc1/C=N/NC(=S)Nc1cccnc1,0,0.289746,9197 -112913,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccc(O)c(OC)c1,0,0.14499436,17978 -112939,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c1C,0,0.19148472,14656 -112949,CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.5448078,2808 -112987,O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc2c(c1)OCO2,0,0.541822,2844 -112990,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O,0,0.04862002,22948 -112994,CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1,0,0.13896903,18412 -113054,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.12358873,19493 -113056,O=C1COc2ccc(C(=O)COC(=O)c3cnc(Cl)c(Cl)c3)cc2N1,0,0.20839395,13530 -113090,COc1ccc(CNCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1OC,0,0.637545,1625 -113091,COc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.1393418,18383 -113096,Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C,0,0.11998549,19735 -113115,COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12,0,0.48720467,3738 -113131,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.20528089,13741 -113165,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(OCC)cc1,0,0.1790698,15600 -113167,COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.045924645,22978 -113196,Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br,0,0.17827989,15658 -113218,CCc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.34327707,7152 -113224,Clc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1,0,0.6637697,1360 -113235,O=C(NC1=NCCS1)c1ccc([N+](=O)[O-])cc1Cl,0,0.2702811,10113 -113254,COc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1Cl,0,0.0867369,21763 -113262,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cnccn1,0,0.34253612,7178 -113276,COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)N/C(=C/c1ccc(Br)cc1)C2=O,1,0.7451712,751 -113278,CC(=O)Nc1ccc(NC(=O)COc2ncnc3ccccc23)cc1,0,0.22240941,12688 -113299,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06609671,22593 -113332,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(F)cc1,0,0.15095355,17579 -113352,Cc1cc(NC(=O)Cn2ccsc2=N)c([N+](=O)[O-])cc1C,0,0.25553724,10813 -113384,COc1cc(OC)cc(-c2nc(=S)n3ccsc3n2)c1,0,0.5771516,2365 -113390,NC(=O)c1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.068511106,22506 -113401,COC(=O)c1ccc(C(c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15822847,17090 -113442,Cn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O,0,0.17688406,15736 -113461,CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(C#N)cc3)c2C1,0,0.7092587,997 -113488,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1,0,0.15244791,17461 -113535,CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17146719,16123 -113543,O=C(O)Cc1c[nH]c2cccc(O)c12,0,0.19229037,14602 -113566,COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C,0,0.76069224,650 -113623,O=C(O)c1ccccc1CSc1ncccc1C(=O)O,0,0.1486908,17733 -113633,COc1ccc(N2C(=O)CC(N(Cc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.11990021,19739 -113649,CCC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1,0,0.39084342,5834 -113651,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(Br)cc1,0,0.18606307,15059 -113670,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1,0,0.23052491,12193 -113705,COc1cc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc(OC)c1OC,0,0.40493318,5468 -113711,Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O,0,0.2224009,12689 -113727,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O,0,0.5547755,2651 -113734,Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.1296063,19067 -113758,CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,0,0.29395112,9040 -113782,CCNC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.20352626,13859 -113807,COC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F,0,0.2710971,10068 -113809,COC(=O)c1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O,0,0.39650849,5714 -113811,Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.3080807,8466 -113836,C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1443038,18036 -113839,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1C,0,0.9473885,15 -113845,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.3042552,8625 -113849,CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1,0,0.39729276,5699 -113858,CCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1,0,0.22390649,12595 -113863,CCOc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(Br)cc2)ccc1O,0,0.43124506,4901 -113865,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1Cl,0,0.8078864,345 -113875,Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1,0,0.24909201,11122 -113880,NC(=O)C1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1,0,0.3250551,7766 -113891,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.8788174,104 -113899,Cc1nc(-c2coc3cc(C)c(N=O)c(O)c3/c2=N\N)cs1,0,0.41659662,5217 -113915,O=C(Nc1nccs1)c1cncc(Br)c1,0,0.29886928,8840 -113934,Fc1cccc(Cl)c1CSc1nnc2ccccn12,0,0.2524348,10956 -113937,NCCc1ccc(S(N)(=O)=O)cc1,0,0.20403406,13812 -113947,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.07351442,22328 -113949,Oc1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)c(O)c1,0,0.64342624,1572 -113960,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.18196203,15389 -113963,O=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21,1,0.09800484,21128 -113970,CC(=O)Nc1ccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc1,0,0.8569225,146 -114017,COc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O,0,0.469721,4072 -114040,CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.26732334,10249 -114041,COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC,0,0.52057683,3168 -114042,O=C(CNCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.3990199,5651 -114048,CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc1C,0,0.07304736,22348 -114065,O=C(O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.09882445,21082 -114066,Cn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.1682753,16358 -114092,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O,0,0.33024508,7596 -114096,O=C(O)c1ccc2c(=O)[nH]c(CCl)nc2c1,0,0.5802689,2327 -114118,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,0,0.5634484,2542 -114123,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,0,0.8007084,386 -114148,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.5081046,3370 -114169,NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.21122587,13359 -114177,C#CCNC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1,0,0.47334346,4001 -114194,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.28401217,9446 -114206,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.31401598,8207 -114213,O=C(NC1CC1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.455819,4368 -114236,NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.18181771,15401 -114247,CC(=O)n1cc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21,1,0.576315,2379 -114252,CC(C)(C)[C@@H]1C=C(C(=O)NC2CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.43648365,4782 -114263,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.2607032,10590 -114274,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.38310587,6017 -114293,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.3307248,7576 -114313,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.20992777,13433 -114339,CN(C[C@H](CC1CCCCC1)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.2560519,10787 -114344,NCCCC[C@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.2057463,13707 -114360,CN1C[C@@H]2C(c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,1,0.41926017,5166 -114375,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(F)ccc1F,0,0.28081203,9623 -114377,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.1262815,19304 -114386,CCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.06407091,22648 -114399,NC(=O)Nc1ccc(Cl)cc1,0,0.24330273,11434 -114435,Cc1ccc(C(=O)NNc2ncnc3ccccc23)cc1,0,0.2703722,10111 -114437,CC(=O)Nc1ccc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1,0,0.2010816,14023 -114440,Cc1cccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)c1,0,0.28142032,9584 -114447,CCOC(=O)c1c(NC(=O)CCNCc2ccco2)sc2c1CCC2,0,0.47914368,3884 -114448,S=c1[nH]nc(Cn2cnc3ccccc32)n1-c1ccccc1Cl,0,0.48528755,3771 -114453,COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.27641788,9800 -114461,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.14842626,17751 -114515,Cc1cc(C(=O)NN)c(Cl)cc1Cl,0,0.28044206,9636 -114516,Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccncc1,0,0.28274205,9506 -114525,COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2F)c(OC)c1,0,0.27882668,9692 -114526,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,0,0.71596336,942 -114533,O=C(NCc1ccccc1Cl)NCc1ccccc1Cl,0,0.38439086,5986 -114545,O=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.202743,13914 -114555,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.18016583,15510 -114585,CC(C)Cc1nnc(NC(=O)c2cc3c(s2)CCC3)s1,1,0.37075466,6305 -114597,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.72001773,923 -114599,N#Cc1ccsc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.737036,805 -114615,O=C(Nc1ccc(F)cc1)C(=O)C1C(=O)Nc2ccccc21,0,0.25230962,10961 -114624,COC(=O)c1ccc(NC(=O)[C@H](C)NC(N)=O)cc1,0,0.10852014,20494 -114648,COc1ccc(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.086680226,21766 -114667,Cc1cc(C(=O)NCCC(C)C)c2ccccc2n1,0,0.278759,9699 -114680,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.23697446,11805 -114718,COc1cc(OC)cc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1,0,0.28755262,9316 -114737,Cc1noc(C)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.18468073,15173 -114776,O=C1OCC(CO)(CO)N=C1NNc1ccccc1[N+](=O)[O-],0,0.20056872,14041 -114782,COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CC(NC(C)=O)c3ccccc3)C2=O)cc1,0,0.3115135,8309 -114809,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2C#N)c(=O)[nH]c1=O,0,0.09903866,21068 -114815,COc1ccc(Br)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.22190902,12715 -114821,O=C(NNC1=Nc2cc([N+](=O)[O-])ccc2OC1)c1ccccc1Cl,0,0.4898645,3678 -114828,NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.29498366,8994 -114830,CCOCCCNC(=S)Nc1ccc(Br)cc1Cl,0,0.3374073,7346 -114856,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC,0,0.49178794,3654 -114868,NC(=O)C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1,0,0.4686144,4099 -114869,CN(C)c1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.32035905,7961 -114894,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2n1,0,0.270497,10104 -114924,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.17301959,15991 -115004,NNc1cc(C(=O)O)ccc1Cl,0,0.12409277,19451 -115021,O=C1CN(C(=O)CNCc2ccc(Cl)cc2)c2ccccc2N1,0,0.3466419,7043 -115022,COc1ccccc1C(=O)NCCC(=O)Nc1cccnc1,0,0.08349179,21921 -115030,CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.24719268,11225 -115032,COCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15981317,16958 -115033,CC(C)COc1ccc(C(=O)N2C(=O)c3ccc(N)cc3C2=O)cc1,0,0.4002611,5612 -115050,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.1436691,18083 -115056,COc1ccc(-n2c(SCC(=O)/C(C#N)=C(\C)N)nc3ccccc3c2=O)cc1OC,0,0.30162102,8732 -115066,CCOC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.21014991,13421 -115118,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1O,0,0.20372254,13848 -115119,Cc1csc(Nc2ccc(C(=O)O)cc2)n1,0,0.19308235,14545 -115135,Nc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1,0,0.13835049,18456 -115144,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1,0,0.36126387,6567 -115168,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccc([N+](=O)[O-])cc2)cc1C,0,0.7795378,509 -115173,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.18054037,15485 -115180,Cc1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.35739487,6689 -115184,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.18989031,14783 -115192,COc1ccc(/C=N/NC(=O)c2ccncc2)c(C(=O)O)c1OC,0,0.2516249,11000 -115218,Cc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1,0,0.1911851,14674 -115234,Cc1cccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c12,0,0.28875697,9255 -115245,Cc1oc2ccc(OCc3c(F)cccc3Cl)cc2c1C(=O)O,0,0.4263322,5000 -115251,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)O,0,0.2558641,10795 -115269,Cc1nc2ccccc2[nH]c1=O,0,0.24392574,11396 -115272,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C,0,0.6067406,1999 -115281,COc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CCC3)ccc1O,0,0.7707838,562 -115302,C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1,0,0.7992082,392 -115308,CCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F,0,0.5467433,2779 -115332,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.2510287,11027 -115337,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C(C)C)cc2c1,0,0.23658858,11829 -115338,COc1ccc2[nH]c(=O)c(CNc3cc(C)ccc3C)cc2c1,0,0.58993524,2209 -115340,COc1ccc(CC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.15843506,17070 -115344,C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1,0,0.6939334,1114 -115356,O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1,0,0.6259137,1762 -115380,O=C(/C=C/Nc1ccccc1O)c1ccco1,0,0.44411728,4610 -115406,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13152872,18934 -115407,CCNCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.5041567,3440 -115423,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1,0,0.13273543,18852 -115443,COc1cccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.13198769,18897 -115468,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1,0,0.47116265,4041 -115482,CCCc1ncc(C(O)c2cccc(OC)c2)n1C,0,0.24798675,11161 -115483,CCCCn1c2ccccc2c2cc(CC(N)=O)ccc21,0,0.5169818,3219 -115493,Cc1cc(O)c(C(C)C)cc1N=Nc1ccccc1C(=O)O,0,0.43343678,4852 -115504,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccncc3)CC2)cc1,0,0.11313589,20194 -115521,O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1,0,0.30891278,8427 -115527,Cc1c(NCc2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.33334005,7484 -115555,CC(=O)Nc1cc(O)cc(O)c1,0,0.20635284,13654 -115573,CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O,0,0.60102534,2060 -115575,S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,0,0.8368862,217 -115578,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1,0,0.5394226,2880 -115589,COC1CC(C)NC(=S)N1,0,0.2110862,13364 -115608,C=CCCCCCCCCC(=O)Nc1ncccn1,0,0.27746215,9759 -115629,O=[N+]([O-])c1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.33180064,7535 -115642,CN(C)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.26670516,10272 -115648,COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1,0,0.22893243,12300 -115649,CCCCCCCCNC(CO)(CO)CO,0,0.40787625,5392 -115651,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)cc1,0,0.27893648,9686 -115673,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccco1,0,0.36528775,6464 -115688,COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2,0,0.11279996,20217 -115701,O=C(O)Cc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.49303085,3630 -115712,CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21,0,0.39870825,5657 -115728,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)COC(C)(C)C3,0,0.6262045,1760 -115737,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)c1cnccn1,0,0.29621243,8929 -115739,CCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1,0,0.2931746,9073 -115741,COc1cc(/C=N/NC2=NCCCCC2)ccc1O,0,0.51812303,3194 -115751,CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(C)(=O)=O,0,0.24054393,11608 -115757,CCN(CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3,0,0.57196105,2436 -115772,CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O,0,0.8553826,154 -115792,CCCOc1ccc(N2C(=O)CC(N(CCCO)C(=O)CC)C2=O)cc1,0,0.18484274,15155 -115795,O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2F)cc1,0,0.5534044,2671 -115813,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2,0,0.15845908,17068 -115814,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.21656115,13046 -115817,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2,0,0.36130092,6566 -115822,O=C(O)CNC(=O)CCn1nnc2ccccc2c1=O,0,0.04821738,22950 -115851,C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2,0,0.3178439,8054 -115857,CCOC(=O)CNc1nc(Cl)nc(N2CCCCC2)n1,0,0.30532703,8575 -115861,CC1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1(Br)Br,0,0.5252933,3098 -115873,Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)c1,0,0.6138565,1905 -115878,CCOC(=O)c1c(NC(=O)CCC(=O)N(CC)CC)sc2c1CC(C)(C)OC2,0,0.12525472,19377 -115886,CC(=O)c1cn(C)c(=O)c2ccccc12,0,0.21408935,13195 -115893,Cc1cc(Cl)nc(-n2nc(C)cc2C)n1,0,0.34855273,6969 -115897,COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.47707596,3924 -115898,Cc1cc(N/N=C/c2ccc(N(C)C)cc2)nc(NCc2ccccc2)n1,1,0.8140136,315 -115912,CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1,0,0.19103926,14689 -115937,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.07181812,22394 -115963,CCC(C)[C@@H](N)C(=O)N/N=C/c1cccc2nccnc12,0,0.27236202,10002 -115981,CC1CC(O)C(C)CN1,0,0.34849772,6971 -115997,CC(C)COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1,0,0.2200208,12829 -116007,O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCN(c3ccccc3)CC2)o1,0,0.68156016,1202 -116030,Cn1c(=N)n(CC(=O)c2ccccc2)c2ccccc21,0,0.42674792,4990 -116038,N#Cc1c(Cl)nc2c(c1C#N)CCCC2,0,0.6447215,1561 -116057,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCOCCOCCO2,0,0.29911298,8830 -116081,CC(CCc1ccccc1)NCCC#N,0,0.1840441,15223 -116084,O=P(Nc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.5032693,3458 -116096,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1O,0,0.90483826,65 -116107,COc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,0,0.5508349,2716 -116114,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.069289535,22482 -116118,COc1cc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)cc1OC,0,0.43369263,4848 -116124,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.1280868,19193 -116134,CN(C)c1ccc(C=NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1,0,0.35530123,6764 -116139,Cc1cc(C)n2c(SCCO)nnc2n1,0,0.13726084,18524 -116163,Clc1ccc(-[n+]2c(-c3cccc(Br)c3)[nH]c3nc4ccccc4nc32)cc1,0,0.8279932,252 -116170,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N,0,0.42879963,4952 -116173,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.1353566,18652 -116174,O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Br)cc1,1,0.75522655,684 -116183,O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,0,0.3090826,8418 -116202,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.176794,15746 -116217,Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O,0,0.6092745,1964 -116238,Cc1cnc(NC(=O)CSc2nnc(COc3ccccc3)o2)s1,0,0.25324082,10918 -116256,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.17019816,16225 -116257,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.05190811,22894 -116268,CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3,1,0.61574227,1884 -116269,Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c1,0,0.69204444,1138 -116271,Cc1ccc(CNC(=O)C2CC(c3ccccc3F)=NO2)cc1,1,0.45939893,4286 -116275,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1O,0,0.4414632,4670 -116278,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.10163829,20918 -116298,COc1cc(/C=N\NC(=O)c2ccccc2F)ccc1Oc1ccc([N+](=O)[O-])cn1,1,0.4580099,4321 -116303,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.07375933,22309 -116327,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.043606624,22995 -116335,CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N,0,0.49026805,3674 -116338,COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.323766,7819 -116343,Cn1c(/C=N/O)nc2ccccc21,0,0.33346617,7477 -116345,O=C(O)CCSC(=S)N1CCOCC1,0,0.0714996,22405 -116349,CCn1c(SCC(=O)N/N=C\c2ccccc2OCC(=O)O)nnc1-c1ccc(Cl)cc1,0,0.36404878,6489 -116379,CCOC(=O)C(CCCCCCP(=O)(c1ccccc1)c1ccccc1)NC(C)=O,0,0.4459502,4567 -116381,COc1cc(OC)c(/C=N/NC(=O)COc2cccc3cccnc23)c(OC)c1,0,0.76437855,622 -116394,CCC1SC(C)C/C(=N/NC(N)=O)C1C,0,0.17269929,16016 -116399,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.22033314,12808 -116422,Cc1cccc(C(=O)Oc2ccccc2C(=O)N2CCOCC2)c1,0,0.08756213,21718 -116467,COC(=O)C(O)(c1ccc(NC(=O)c2cccs2)c(C)c1)C(F)(F)F,0,0.17461586,15887 -116484,CCC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,0,0.13657254,18572 -116496,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccc(Br)cc1,0,0.38280758,6026 -116519,CCC1(C)Cc2ccccc2C(=O)N1,0,0.22285292,12665 -116524,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC,0,0.5995392,2092 -116528,COc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1,1,0.74983585,721 -116539,Cc1ccc2c(c1)C(=O)CC1(CCCCCC1)O2,0,0.13259654,18858 -116540,CCc1ccc(-n2c([O-])c(C(C)=O)c(=O)[nH]c2=O)cc1,0,0.18832177,14903 -116542,CC(C)N1OC2CC1c1nc3ccccc3n1C2,0,0.2127711,13276 -116554,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@@H]1C(N)=O,0,0.0668182,22560 -116555,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.09637841,21211 -116563,CCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1,1,0.35683525,6708 -116579,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.053522784,22867 -116585,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.07443392,22282 -116586,O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccccc1,1,0.60025704,2075 -116595,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1,0,0.14058183,18285 -116614,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.29066515,9163 -116623,c1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.21641515,13057 -116634,NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(Cl)cc2)cc1,0,0.32248417,7886 -116647,CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC,0,0.64816636,1515 -116660,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,0,0.06988135,22462 -116667,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.055371776,22822 -116671,COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1O,0,0.39907023,5649 -116707,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1,0,0.10149919,20928 -116713,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,0,0.38115573,6070 -116716,CC(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.16217718,16795 -116717,O=C(C[n+]1ccc(/C=N/O)cc1)N1CCCCC1,0,0.15754402,17129 -116726,CCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.2394716,11666 -116727,Cc1cccc(OP(N)(=O)Oc2cccc(C)c2C)c1C,0,0.5310077,3003 -116765,C/C(=N\NC(N)=S)c1ccccc1,0,0.21124218,13357 -116784,Cn1cc2ccc([N+](=O)[O-])cc2n1,0,0.23364258,12011 -116802,O=C(N1CCN(CCO)CC1)N1c2ccccc2CCc2ccccc21,0,0.24371658,11406 -116828,CCCn1c(=O)c(C(=O)N/N=C/c2ccc(F)cc2)c(O)c2ccccc21,0,0.6949721,1106 -116836,CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.2662625,10294 -116839,CCOP(=O)(CN(CC)C(=O)c1ccccc1Br)OCC,0,0.12207072,19598 -116850,CSCC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.16066077,16892 -116858,C=CCNC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.4883401,3708 -116870,O=[N+]([O-])/C=C1\CCCCCN1,0,0.29503086,8990 -116874,CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.17775711,15684 -116900,OC(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.34621477,7058 -116904,COn1c(C)c(C)c2c3nonc3ccc21,0,0.5088886,3359 -116908,O=CC(Cl)P(=O)(N1CCOCC1)N1CCOCC1,0,0.37822533,6134 -116911,CCN(CC)CCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.19613656,14332 -116917,O=C(O)C#Cc1cccc2ccccc12,0,0.37475142,6212 -116919,Cc1cccc(C)c1OP(N)(=O)Oc1c(C)cccc1C,0,0.49156177,3660 -116920,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.3297343,7614 -116921,O=C(CN1CCCCC1)c1ccc(F)cc1,0,0.2821277,9546 -116933,CCCCn1nc(CC(=O)NCCN(CC)CC)c2ccccc2c1=O,0,0.068780445,22503 -116946,CN(C)S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1,0,0.41761404,5198 -116969,CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCC,0,0.15720369,17150 -116982,CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.20022377,14062 -117003,O=[N+]([O-])c1cccc(-c2cnc3ccccc3n2)c1,0,0.54698277,2774 -117017,CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.1654132,16561 -117021,CCCCCCCCNC1=CC(=O)CC(C)(C)C1,0,0.31560108,8141 -117042,COCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.13707165,18535 -117085,CCn1c(O)c(N=Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21,0,0.34065396,7232 -117099,Cn1nnnc1SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,0,0.6005382,2068 -117119,CCOC(=O)Cn1c(O)c(N=NC(=O)OC)c2ccccc21,0,0.12531991,19372 -117138,CCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1,0,0.6142969,1900 -117153,CC1(C)C2SCC(=O)N2CCN1CC(=O)NN,0,0.1910949,14682 -117157,CCC[N+](CC#CCO)(CC#Cc1ccccc1)CCC,0,0.1733548,15974 -117159,CCOC(=O)CCNC(=O)CCNC(=O)C(c1ccccc1)c1ccccc1,0,0.12412233,19449 -117168,CCCCCCCCCn1ccc(=N)cc1,0,0.8457167,182 -117192,Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12,0,0.7005816,1066 -117203,C=CCn1c(O)c(C(C)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.12079868,19673 -117207,O=C(Nc1ccc(O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.45895606,4294 -117223,CC(=C\C(=O)O)/C(=C\c1cccc2ccccc12)C(=O)O,0,0.5525426,2686 -117224,CS/C(N)=N/N=C/c1cc(C)ccc1O,0,0.3550023,6772 -117228,CCOC(=O)/C(C#N)=N/Nc1ccccc1C(=O)O,0,0.123480454,19500 -117243,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccc(Br)cc1,0,0.111078,20331 -117253,c1ccc(C2CN3CCC2CC3)cc1,0,0.25246486,10954 -117267,CCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O,0,0.4153032,5236 -117268,COc1ccccc1/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O,0,0.76819944,580 -117277,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C(\C)Cc1ccccc1,0,0.19062422,14722 -117294,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccco2)c1O,0,0.25701663,10750 -117297,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Br)cc2)c1,0,0.053119943,22873 -117304,COc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)ccc1OCC(=O)O,0,0.66695493,1325 -117326,COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1,1,0.696137,1095 -117338,COc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O,0,0.61176455,1931 -117376,CCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.5261349,3086 -117380,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,0,0.4729245,4009 -117383,c1ccc(-c2c[n+]3c(n2-c2ccccc2)CCC3)cc1,0,0.5510703,2711 -117386,COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1OC,0,0.23319608,12042 -117401,Oc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.6642342,1351 -117434,COc1ccc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2c1,0,0.3003973,8768 -117437,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.27948365,9665 -117446,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.5073547,3389 -117453,CCc1ccc2nc(/N=C(\N)NC(=O)c3ccccc3)nc(C)c2c1,0,0.635143,1656 -117468,CCOC(=O)CNC(=O)Cc1ccc(Cl)cc1,0,0.17687944,15737 -117482,Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1,0,0.14671898,17866 -117499,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccco1,0,0.09885291,21080 -117507,CN(C)C(=O)N(CCCN1CCOCC1)Cc1cccc2ccccc12,0,0.21650998,13050 -117521,CCCC[N+](CC#CCO)(CC#Cc1ccccc1)CCCC,0,0.17151608,16120 -117533,CNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,0,0.21905331,12892 -117559,Cc1cccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCC4)c1,0,0.26597607,10309 -117568,Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl,0,0.5866178,2252 -117590,COc1ccc(-c2nnnn2C(C)C)cc1S(=O)(=O)Nc1ccccc1,0,0.33852512,7317 -117597,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.11666418,19979 -117627,COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,0,0.70547175,1025 -117630,CC(=O)Nc1ccc2c(CSc3nncs3)cc(=O)oc2c1,0,0.26202494,10516 -117635,Cc1ccc2c(c1)=NC(=O)/C(=C/c1c(O)[nH]c(=O)[nH]c1=O)C=2,0,0.4054808,5455 -117638,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccccc3F)CC2)cc1,0,0.35625494,6727 -117639,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1,0,0.3105542,8351 -117652,Cc1cccc(C)c1NC(=O)CN,0,0.09744962,21161 -117660,C/C(=N\NC(=O)CNC(=O)c1ccc2c(c1)OCCO2)c1ccco1,0,0.10562406,20702 -117661,COc1ccc(/C(C)=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(OC)c1,0,0.17011662,16228 -117693,O=C(c1ccc(F)cc1)n1c(=S)nc2ccccn21,0,0.32646227,7714 -117710,COc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1,0,0.47691923,3930 -117711,CCOc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1,0,0.428637,4957 -117714,COc1ccc(-c2nc(N)c(C#N)c(-c3cccnc3)c2C)cc1,0,0.84565204,183 -117726,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccnc1,0,0.8096302,341 -117729,COP(=O)(NC(=O)C(Cl)(Cl)Cl)OC,0,0.3247488,7785 -117730,CC12CCC(C/C1=N/O)C2(C)CBr,0,0.22892016,12302 -117742,Nc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)[nH]c1=O,1,0.08886703,21648 -117751,O=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1,0,0.49403396,3613 -117761,COC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.5650074,2512 -117779,CCCCN(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O,0,0.1448821,17986 -117781,Cc1c(Cl)cccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.24355288,11419 -117790,CCn1c(C)cc(O)cc1=O,0,0.22975387,12243 -117802,CN(C)C(=S)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2,0,0.1107081,20356 -117810,O=C(O)c1cc(Cl)c2c(c1)OCO2,0,0.159603,16976 -117816,N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1NC(=O)c1ccc(O)cc1,0,0.8474808,180 -117825,CCC(C)(C)C1CCc2[nH]nc(C(=O)NN)c2C1,0,0.34511387,7095 -117851,O=C1C2C3CC(C2C(=O)N1c1cccc(Cl)c1)[C@H](O)C3O,0,0.18968123,14803 -117864,CC(C)OC(=O)C(C)Nc1ccc(F)c(Cl)c1,0,0.24770379,11178 -117885,Cc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1,0,0.7226834,901 -117887,Cc1cc(N2CCN(C)CC2)nc(-c2ccccc2O)n1,0,0.46827787,4111 -117895,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(c2ccccc2F)C1=O,0,0.19357927,14516 -117914,CC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1,0,0.6858111,1169 -117943,CCCCOCCCNC(=O)N[C@H](C(=O)O)C(C)CC,0,0.13504341,18668 -117946,CC(C)C[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.20977539,13444 -117947,Cc1occc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.42243978,5082 -117955,CCOC(=O)CSc1nc(C)c2cccc(C)c2n1,0,0.39203045,5812 -117969,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(Br)c3)C2=O)cc1,0,0.43374413,4845 -118026,Clc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,1,0.92878616,34 -118047,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.36700183,6419 -118061,O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1,0,0.16021416,16923 -118067,Cc1cccc(/C=N/NC(=O)Cc2cccs2)c1,0,0.3018853,8726 -118073,Cc1ccsc1/C=N/NC(=O)c1cccnc1,0,0.26767766,10232 -118086,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1O,0,0.42521846,5027 -118107,COc1ccccc1/C=C/C=N/NC(=O)c1ccco1,0,0.45572883,4372 -118125,C/C(=N/NC(=O)c1ccn(C)n1)c1ccncc1,0,0.15480134,17308 -118139,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c1,0,0.4487037,4504 -118141,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.37696302,6168 -118143,CCC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.120745234,19678 -118164,COc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1,0,0.6502459,1492 -118168,Cc1c(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,0,0.10796754,20539 -118204,CC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2,0,0.5129345,3296 -118220,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1,0,0.36363712,6504 -118229,CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.19614078,14331 -118240,CN1CCCC(OC(=O)c2ccc(Cl)cc2)C1,0,0.24495645,11339 -118284,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.46544617,4169 -118298,CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.45365623,4413 -118307,C/C(=N\NC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.3962524,5721 -118311,CC(C)C(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.033586826,23067 -118325,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.30548346,8563 -118344,Cc1nc(SCc2ccccc2F)c2oc3ccccc3c2n1,0,0.6980007,1084 -118398,CN(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1,0,0.60293394,2036 -118415,C=CCC1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1(OC)OC,0,0.26887044,10176 -118426,Cn1cncc1C(=O)c1ccccc1,0,0.2029045,13902 -118444,CC(C)OP(=O)(OC(C)C)C(O)c1ccc(N(C)C)cc1,0,0.27098843,10078 -118446,CCN(CC)C(=O)CSC(Nc1ccc(F)cc1)=C(C#N)C#N,0,0.23326705,12036 -118474,COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1561271,17225 -118476,COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC,0,0.16292962,16748 -118477,COc1cccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1OC,0,0.14613035,17905 -118480,C#CCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.35546884,6755 -118509,CC(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2,0,0.31599766,8125 -118510,CCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O,0,0.56306225,2547 -118541,COc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1,0,0.14605075,17914 -118542,CC(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.28223962,9537 -118550,CC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCOCCO2,0,0.42956138,4933 -118561,CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1,0,0.42969596,4929 -118566,COc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1,0,0.5644009,2522 -118591,COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1,0,0.571126,2444 -118600,CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1,0,0.20895188,13498 -118610,Cc1ccc(SCc2cn3cc(Cl)ccc3n2)cc1,0,0.46861213,4100 -118647,CC(C)NCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.32754052,7681 -118651,CC1(NC(=O)Nc2ccccc2)CCS(=O)(=O)C1,0,0.14549696,17943 -118673,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.19165921,14640 -118680,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(F)cc1,0,0.5761561,2380 -118704,CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.46963388,4078 -118708,Cc1cccc(-n2c(O)c(C=NCCN3CCCCC3)c(=O)[nH]c2=O)c1,0,0.091257386,21510 -118711,C=CCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.20782508,13559 -118719,Cc1cccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)c1,0,0.3407644,7228 -118727,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1,0,0.22449508,12560 -118743,CC(C)c1ccc[n+](-c2nc([O-])sc2C=O)c1,0,0.40221363,5549 -118757,COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12,0,0.47088304,4050 -118761,Cc1ccc(Nc2nc(=O)c3cccnc3s2)c(Br)c1,0,0.5384632,2889 -118802,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.22929548,12276 -118828,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc3cn[nH]c3c2)s1,0,0.14407872,18057 -118844,COc1ccc(N=Cc2nc(-c3ccccc3)oc2OC(C)=O)cc1,0,0.63580847,1646 -118846,CCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccc(C)cc1,0,0.6784192,1227 -118847,Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N,0,0.47724566,3921 -118861,O=C(/C=C/c1ccco1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.48967874,3680 -118872,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,0,0.2656462,10330 -118881,Cc1ccc(SCc2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.40420482,5495 -118898,CCOCCn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20965835,13453 -118914,O=C(Nc1nnc(CCN2CCCCC2)s1)c1cccc(Cl)c1,0,0.2742257,9909 -118938,COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1,0,0.36881894,6365 -118964,CCNc1nc(Cl)nc(N(NC(C)=O)C(C)C)n1,0,0.25083062,11042 -118969,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1,0,0.52716976,3067 -118984,COc1ccc(OCC(=O)NNc2nc3ccccc3s2)cc1,0,0.49414772,3610 -118985,COc1ccccc1C(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1,0,0.5730665,2418 -118991,NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(Br)cc2)CC1,0,0.21120805,13360 -119001,Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1,0,0.2824974,9516 -119016,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.14606354,17912 -119029,C#CCOC(=O)C[N+](C)(C)CC=C,0,0.23072314,12184 -119037,COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1OC,0,0.3429511,7159 -119044,Cc1ccccc1CSc1nnc(-c2ccccn2)n1C,0,0.22062029,12791 -119060,CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1,0,0.18617162,15047 -119093,Nn1c(SCc2cccc(Br)c2)nnc1-c1ccncc1,0,0.22338626,12625 -119101,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccco1,0,0.2188865,12898 -119105,CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(N(C)C)cc1,0,0.491616,3659 -119116,COc1ccccc1C(=O)O/N=C(\N)c1ccccn1,0,0.20169608,13982 -119127,Cc1ccccc1CSc1nnc(-c2cnccn2)n1C,0,0.19768405,14220 -119133,Nn1c(SCc2ccccc2F)nnc1-c1cccnc1,0,0.13873164,18426 -119136,Cc1c(C(=O)NCC2CCCO2)c(-c2ccccc2)nn1-c1ccccc1,0,0.37816137,6136 -119160,CC(C)c1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.55665207,2623 -119182,C#CC[N+](CC)(CC)CC#Cc1ccccc1,0,0.315014,8169 -119200,Cc1ccc(CC2CC(=O)N(c3ncccn3)C2=O)cc1,0,0.2042138,13808 -119205,O=C(CC1SCCNC1=O)Nc1cccc([N+](=O)[O-])c1,0,0.11886128,19817 -119218,COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-],0,0.5135059,3288 -119221,Nn1c(SCc2ccccc2F)nnc1-c1ccncc1,0,0.1361431,18599 -119245,COC(=O)C(C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C,0,0.04276014,23009 -119250,CCOC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O,0,0.3606788,6590 -119257,Nn1c(SCc2ccc(F)cc2)nnc1-c1cccnc1,0,0.1893454,14822 -119277,CCOC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.40174648,5566 -119294,CC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccc(Cl)cc1,0,0.2987658,8845 -119296,O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccccn2)CC1,0,0.27817065,9719 -119298,O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1cccs1,0,0.57695365,2367 -119306,Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1C,0,0.26473263,10387 -119309,Cc1cc(C)n(-c2ncc3c(n2)N(CCO)CCOC3=O)n1,0,0.31446427,8184 -119313,O=c1oc(-c2ccccc2F)nc2scc(-c3ccccc3)c12,0,0.77609015,530 -119316,CC1CCCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C1,0,0.4170246,5212 -119330,COc1ccc2nc(SC)cc(C)c2c1,0,0.52965504,3021 -119341,Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C,0,0.2828614,9499 -119361,COc1ccc(CCn2c(NN=C(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.19726491,14249 -119378,O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2)c1ccco1,0,0.23062733,12187 -119385,Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccco1,0,0.15576415,17250 -119398,Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1,0,0.3154349,8151 -119400,CCn1c(NCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2,0,0.44683543,4550 -119401,COc1cc(C(=O)Nc2nnc(C)s2)c([N+](=O)[O-])cc1OC,0,0.30418363,8628 -119442,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)=C(O)C1,0,0.116854176,19959 -119447,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccccc2F)cc1,0,0.5703644,2455 -119448,COc1ccc(C(CC(=O)NCc2ccccc2)C(C)C)cc1,0,0.30864072,8440 -119460,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)OCCN(C)C)cc1,0,0.19884409,14149 -119464,CCOC(=O)Cn1c(=N)n(CCOc2ccc(Br)cc2)c2ccccc21,0,0.4692534,4086 -119469,COc1ccccc1-c1c(NC(=O)c2ccco2)n(C)c2ccccc2c1=O,0,0.5679985,2478 -119474,COc1ccc(CN(CCC(c2ccco2)C(C)C)C(C)=O)cc1OC,0,0.27065313,10092 -119479,CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1,1,0.6569636,1429 -119504,Cc1cccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1,0,0.666004,1334 -119525,FC(F)(F)c1ccc(Cl)c(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)c1,0,0.44750613,4537 -119550,S=C1NCN(Cc2cccnc2)CN1c1cccc(Cl)c1,0,0.26920396,10160 -119562,CC(C)C1Cc2nc(Cl)c(C#N)cc2CO1,0,0.47978878,3877 -119579,COc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.11487959,20084 -119589,CCCC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.30551282,8562 -119592,COc1ccc(-n2c(O)c(C(C)=NCC3CCCO3)c(=O)[nH]c2=O)cc1,0,0.15051468,17602 -119594,COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1C,0,0.17470203,15882 -119598,CC(=O)Nc1nnc(CSCc2ccccc2F)s1,0,0.17679746,15744 -119599,CCN1CNC(=S)N(c2cccc(C)c2)C1,0,0.26286227,10479 -119601,CCCC1=C(C(=O)OCC)C(c2sccc2C)n2ncnc2N1,0,0.26878417,10177 -119610,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.2879619,9295 -119620,CCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cccc(C)c3nc21,1,0.88244724,90 -119621,Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3C)c3n2CCC3)cc1,0,0.39984274,5625 -119622,CCC(C)(NC=O)C(=O)Nc1c(C)cccc1C,0,0.1264855,19289 -119644,Cc1cc(C)n2nc(SCc3ccccc3)nc2n1,0,0.1825503,15342 -119653,COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.29956973,8806 -119665,C=CCN1CN(CCc2ccccc2)CNC1=S,0,0.19460006,14437 -119678,CCN(CC)c1cc(Cl)c2nonc2c1N,0,0.59032106,2205 -119680,CCSc1cc(C)nc2c(-c3ccccc3)cnn12,0,0.43530294,4810 -119682,Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1,0,0.58460313,2272 -119698,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(C)c1ccccc12,0,0.13563356,18632 -119701,C/C(=N\Nc1ccc2nncn2n1)c1ccco1,0,0.12658364,19281 -119706,CN1CCN2c3ccccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,0,0.2574224,10731 -119727,Cc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1,0,0.32630265,7719 -119750,COCCn1c(-c2cccc(Br)c2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.47451806,3977 -119757,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.6116676,1933 -119800,Cc1nn2c(NCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.60299784,2034 -119812,Cc1ccc(N2C(=O)N(C(C)C)C(C)(C)CC2(C)O)cc1,0,0.26146445,10546 -119816,CC12C(=O)N(c3ccccc3)C(=O)C1C(c1ccccc1)N1CCCN12,0,0.33819532,7324 -119823,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.41963392,5154 -119853,Clc1ccccc1/C=C/c1ccnc2ccccc12,0,0.9032572,67 -119856,O=C(O)c1ccc(N2CCCCC2)cc1O,0,0.13514516,18660 -119902,COc1ccc(Br)c2c1C(=O)CC2,0,0.4282142,4963 -119913,CCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.18173628,15409 -119925,Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1O,0,0.8107655,332 -119936,Cc1ccncc1C(N)=O,0,0.1014666,20931 -119939,CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC,0,0.47975552,3878 -119955,COc1ccc(C2=NC(=O)NC2c2ccc(OC)cc2)cc1,0,0.44043607,4691 -119967,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1,0,0.79987144,390 -119982,C=CCOc1c(CCC)cc(CCC)cc1C(N)=O,0,0.25076225,11047 -119984,CCCNc1cc(=S)nc(N)[nH]1,0,0.28522938,9403 -119994,CCC(C)NC(=O)CC(C)C,0,0.12822573,19186 -119997,NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2726866,9976 -120000,CCOC(=O)c1cnc2ccc(C)cn2c1=O,0,0.20652708,13641 -120012,CC(=O)Nc1c(C)cc(OCC(=O)O)cc1C,0,0.13639358,18581 -120020,CC(C)CC(=O)Nc1ccc2ccccc2c1,0,0.28249118,9519 -120028,O=C(O)/C(=C\c1ccccc1)c1ccccc1,0,0.41985318,5149 -120034,CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.24916995,11120 -120050,Cc1ccc(/C=C2\CCOC2=O)cc1,0,0.4648442,4188 -120051,CCOC(=O)c1[nH]c(CO)c(C(=O)OCC)c1C,0,0.2568192,10760 -120052,CC(C)(C(N)=O)c1ccccc1,0,0.16099818,16873 -120081,CCCn1cnc2c(=S)nc(N)[nH]c21,0,0.27908728,9681 -120082,Nc1cc(N)nc(CS)n1,0,0.2272461,12405 -120102,C/C(=N\O)C1CC(CC(=O)O)C1(C)C,0,0.12151818,19635 -120113,Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1,0,0.36593017,6447 -120163,CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O,0,0.20719269,13598 -120169,COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1,0,0.48258695,3825 -120211,NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3053605,8572 -120247,CC(NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1,0,0.7514341,710 -120264,Cc1c(NC(=O)Nc2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.22145145,12737 -120301,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.090202056,21577 -120317,NNC(=O)CNc1cccc(Br)c1,0,0.16084056,16881 -120350,COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3,0,0.4616783,4247 -120355,COc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)ccc1O,0,0.7703076,567 -120361,COc1cc2c(c(OC)c1OC)CCc1cnoc1-2,0,0.5537677,2668 -120388,COc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.59089303,2198 -120420,Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1,0,0.72342914,895 -120428,c1ccc(-c2nnc(-c3ccccc3)nn2)cc1,0,0.35058147,6892 -120456,Nc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.35458767,6782 -120468,NC(=O)CCC(C(=O)O)N1C(=O)c2ccc(O)cc2C1=O,0,0.124072775,19453 -120475,CCCOC(=O)Nc1ccc([As](=O)(O)O)cc1NC(=O)OCCC,0,0.17423819,15914 -120487,CC(=O)Nc1ccc(O)cc1[N+](=O)[O-],0,0.20973228,13447 -120524,CCOP(=O)(OCC)/C(C#N)=C/c1cc(OC)ccc1OC,0,0.44216168,4657 -120525,COc1cccc2nc3cc(C)c(C)cc3nc12,0,0.7814706,499 -120526,CCOC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.23204316,12111 -120550,O=[N+]([O-])c1ccc(C2=NCCO2)cc1,0,0.222902,12661 -120559,CSc1nc(Cl)cc(=O)[nH]1,0,0.2462831,11270 -120562,CCSc1nc(=S)cc(C)[nH]1,0,0.25283995,10941 -120565,Oc1cc(-n2cccn2)c(O)cc1-n1cccn1,0,0.20270391,13917 -120567,C=CCNC(=S)NCCO,0,0.2053586,13735 -120569,COc1ccc(/C=C/C(=O)C(C)(C)C)cc1OC,0,0.5760537,2381 -120581,CCC/C(C)=C/c1ccc(CC)cn1,0,0.43000624,4923 -120672,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1,0,0.48490342,3778 -120687,CCCn1c(=N)n(CC(O)COc2ccc(C)cc2)c2ccccc21,0,0.42159364,5102 -120688,CCn1c(=N)n(CC(O)COc2ccc(C)cc2)c2ccccc21,0,0.40737373,5406 -120699,O=C(NCc1ccncc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.06753524,22540 -120700,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.35130206,6867 -120705,Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccccc2)n(C)c1=O,0,0.31945106,7996 -120719,COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1,0,0.30155236,8735 -120723,CCOC(=O)c1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1,0,0.3488709,6960 -120737,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccc(Br)cc2)cc1,0,0.7029244,1050 -120741,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1,0,0.7791315,513 -120753,Cc1cc(C)n(CC2CC(=O)N(c3ccccc3)C2=O)n1,0,0.1938694,14503 -120755,CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1,0,0.4843316,3793 -120757,CC(=O)c1sc(=S)n(-c2ccccc2)c1C,0,0.32921177,7638 -120763,Cc1cnc2cc(Cl)ccc2c1SCC(=O)O,0,0.37266442,6261 -120782,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.54216653,2839 -120800,CCC(CC)c1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,1,0.82439166,271 -120804,Cc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1,0,0.22583431,12478 -120815,Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21,0,0.6361184,1641 -120849,Cc1ccc(C)c(-n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.41010922,5352 -120864,O=C1NCCCC1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.21463406,13160 -120890,CCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)cc1,0,0.3630196,6519 -120892,CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccco1,0,0.23756026,11784 -120912,S=c1[nH]nc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1,1,0.7469038,741 -120927,CCOc1ccc(CC(=O)N/N=C/c2cccnc2)cc1,0,0.22475731,12541 -120940,Cn1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])n1,0,0.23714454,11796 -120945,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C)o1,0,0.41251037,5294 -120956,CCCCC(=O)N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.20124283,14010 -120957,Cc1ccc(COc2ccccc2-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)cc1,1,0.822574,282 -120962,O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,0,0.5149847,3262 -120985,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccccc1)C(N)=O,0,0.14895982,17711 -120988,COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1,0,0.15299556,17420 -121000,O=C1NCCCC1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.23570296,11886 -121001,CCNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2,0,0.2836161,9464 -121033,COc1ccc(/C=[N+](\[O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1OC,0,0.62746453,1749 -121055,Cc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1,0,0.34189165,7196 -121063,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(O)CO)c2CO1,0,0.39546964,5739 -121080,CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1,0,0.16955389,16273 -121105,COCCn1c(-c2ccc(Br)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.4066404,5421 -121120,Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1cccc2ccccc12,0,0.7546187,686 -121135,C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1cccs1,0,0.26586455,10311 -121144,C=CCNC(=S)Nc1c(N)n(C)c(=O)n(C)c1=O,0,0.13692977,18545 -121147,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,0,0.33398965,7456 -121157,COc1cc2c(cc1OC)[C@H](C)N(C(=S)Nc1ccc(F)cc1)CC2,0,0.49868846,3537 -121167,O=C(CSc1ccc2ccccc2n1)c1ccccc1,0,0.5173354,3210 -121201,CC(=O)NCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.10890003,20475 -121218,C=CCn1c(O)c(C(C)=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.3156903,8138 -121229,CCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,0,0.5041529,3441 -121238,CCN(CC)C(=O)CSc1nnc([C@@H](N)C(C)C)o1,0,0.09443133,21344 -121240,CCCCC(=O)Nc1cccc(NC(=O)c2cccnc2Cl)c1,0,0.17276894,16011 -121255,Cn1c2ccc(F)cc2c2ncn(Cc3ccccn3)c(=O)c21,0,0.3126073,8254 -121256,COc1cc(CN=C(C)c2c(O)n(C)c(=O)n(C)c2=O)cc(OC)c1,0,0.2685011,10195 -121275,CCC(=NCc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.28099912,9610 -121361,COc1cccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)c1,0,0.37466994,6215 -121375,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-],0,0.14483817,17988 -121376,O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-],0,0.6324535,1688 -121385,Nc1cnc(Nc2ccc(Br)cc2)nc1N,0,0.42051068,5130 -121410,O=c1[nH]cc(I)cc1I,0,0.21969523,12844 -121416,O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.38730177,5912 -121424,CCCCOC(=O)CCc1c(C)n[nH]c1C,0,0.1492605,17692 -121432,O=C(Nc1ccc(F)cc1)OCCOc1ccc([N+](=O)[O-])cc1,0,0.29568708,8955 -121438,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccccc3)C2=O)cc1,0,0.2350814,11924 -121447,CNC(=O)C(=O)N/N=C/c1cccnc1,0,0.20566201,13713 -121472,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1,0,0.17783086,15677 -121474,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2cc(Cl)ccc2Cl)S1,0,0.48401052,3799 -121481,Cc1ccc(C(CCNC(C)c2cccs2)c2ccco2)cc1,0,0.548583,2750 -121485,C=CCN=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1CC=C,0,0.6182171,1858 -121486,CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1,0,0.6312371,1704 -121495,Cc1cccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)c1,0,0.25290588,10936 -121499,S=c1nc(-c2ccc(Cl)cc2)[nH][nH]1,0,0.29025087,9181 -121503,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccncc2)cc1,0,0.10112117,20948 -121505,Cc1ccnn1CC(=O)N/N=C/c1cn[nH]c1-c1ccc(F)cc1,0,0.36404306,6491 -121513,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.22739348,12399 -121517,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.24571103,11303 -121523,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.19058213,14724 -121537,Cn1cccc1/C=N/NC(=O)Cc1ccccc1,0,0.21213262,13313 -121552,C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc(O)c(CC)c1=O,0,0.69530183,1100 -121557,NC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.27475572,9886 -121565,CC(=O)C1=C(O)C(=O)OC1c1ccc(Cl)cc1,0,0.3166363,8104 -121568,O=c1oc2ccccc2nc1/C=C(\O)c1ccccc1,0,0.72451746,888 -121599,COc1ccc2nc(Cl)cc(Cl)c2c1,0,0.6396034,1603 -121612,COc1cc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.33080694,7570 -121614,Cc1ccnn1CC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.35567626,6746 -121615,COc1cc(/C=N/n2nnnc2N)cc(OC)c1OC,0,0.3605206,6597 -121616,COc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.25502887,10838 -121617,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(O)c1ccccc1,1,0.83137125,242 -121622,O=C1CNC(=S)N1c1nc2ccccc2s1,0,0.3773756,6156 -121627,COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.37873974,6119 -121639,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccc2Cl)c1,0,0.3020402,8720 -121641,Fc1ccc(C2N3CCCN23)cc1,0,0.2247049,12542 -121648,CCc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.24949765,11102 -121653,C/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1cccs1,0,0.39987224,5624 -121664,COc1ccc(OCC(=O)C2CC2)c(C#N)c1,0,0.23097664,12167 -121672,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1,0,0.28112313,9603 -121673,CN(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.23931836,11670 -121681,Cc1ccccc1-n1c(O)c(C=NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.43242547,4870 -121685,CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1,0,0.61053944,1950 -121687,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(OC)cc1,0,0.23911475,11686 -121692,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc(O)cc1=O,0,0.22781035,12370 -121694,CCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O,0,0.36953327,6339 -121696,COCCn1c(-c2ccc(F)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.35847524,6662 -121705,COc1cc(C)nc(NC(=S)N(C)C(=O)c2ccccc2)n1,0,0.24520709,11331 -121709,OCCNc1cc(Cl)ncn1,0,0.23216002,12102 -121716,Cc1ccc(OCc2ccc(C(=O)NN)o2)c([N+](=O)[O-])c1,0,0.37466943,6216 -121731,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.29420257,9032 -121747,Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1Cl,0,0.3609876,6576 -121778,COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(C)=O)cc1,0,0.33524293,7415 -121782,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC,0,0.40448517,5484 -121790,CCn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21,0,0.27443385,9896 -121819,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1OC,0,0.0635472,22666 -121821,COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2ccco2)nc1C,0,0.53961486,2879 -121840,Cc1cccc2c(=O)cc(C)n(CC(N)=O)c12,0,0.17447479,15901 -121846,COc1ccccc1/C=[N+](\[O-])C1SC(=S)N(C)C1(C)C,0,0.36198235,6549 -121857,S=C1CCC(c2ccc(Cl)cc2)=NN1c1ccccc1,0,0.51336604,3290 -121861,CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21,0,0.27348766,9942 -121870,COc1ccc(CN2C(=O)CS/C2=N/N=C/c2cccs2)cc1,0,0.5248967,3109 -121877,CCOn1c(=O)c(=O)n(OC)c2ccccc21,0,0.27695337,9777 -121889,CCc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.22451292,12557 -121892,COc1cccc(NC(=O)C/C(C)=N/NC(=O)c2ccccc2Cl)c1,0,0.19334663,14531 -121930,Cc1nc(SCC(=O)O)n[nH]1,0,0.10201997,20898 -121950,Cc1cccc(C)c1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.19773956,14213 -121980,N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1,0,0.33889073,7306 -121998,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.58547646,2260 -122007,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0,0.80365753,365 -122031,N=c1c2c(ncn1Cc1ccco1)Oc1cc(O)ccc1C2c1ccccc1,0,0.81925315,293 -122043,COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O,0,0.70441496,1035 -122051,CC(=NCCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18117388,15443 -122061,CCOC(=O)CC(=O)CSc1nc(CC)c(C)cc1C#N,0,0.2570432,10749 -122063,CCOC(=O)CC/C(C)=N\N=C1\SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.1692486,16293 -122102,CCN(CC)CCCN=Cc1c(O)n(-c2ccccc2C)c(=O)c2ccccc12,0,0.45543164,4379 -122125,Cc1ccc2c(c1)C(c1ccccc1)CC(=O)O2,0,0.3723221,6265 -122129,O=C(O)CCCCCCCCCC[n+]1ccccc1,0,0.13999762,18333 -122134,Cc1ccccc1-n1c([C@@H]2C[C@H]2c2ccccc2)n[nH]c1=S,0,0.44501078,4586 -122141,COc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,1,0.5726261,2422 -122178,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1,0,0.44214964,4659 -122185,CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2OC)c1=O,0,0.31202182,8281 -122192,COc1cccc(/C=N/NC(=O)C(C)Cn2cnc3ccccc32)c1,0,0.3734951,6240 -122218,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2cccs2)cc1,0,0.19227228,14605 -122231,C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.058346428,22763 -122232,Oc1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1,0,0.77360046,544 -122236,COC(=O)/C=C(\C)N=Nc1c(O)[nH]c2ccccc12,0,0.42613557,5003 -122237,CC(=O)/C=C(\C)N=Nc1c(O)[nH]c2ccccc12,0,0.4912754,3664 -122241,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)nc1,0,0.45829862,4314 -122247,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncccc4[nH]3)cc2)nc(C)n1,0,0.38707575,5915 -122255,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1O,0,0.3027859,8693 -122267,O=c1[nH]c2ccccc2nc1C(F)(F)F,0,0.29495457,8997 -122276,O=C1c2ccccc2NC(c2cccc(O)c2)N1Cc1ccco1,0,0.7102764,990 -122278,CC(CO)(CO)NC(=O)c1ccc(=O)[nH]n1,0,0.052387677,22890 -122296,N#Cc1nnn(-c2ccc(Cl)cc2)c1N,0,0.35001278,6911 -122299,Cc1ccc2c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c(C)[nH]c2c1,0,0.34411252,7128 -122301,CSC(=O)NC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15020509,17628 -122324,O=S(=O)(c1ccc(Cl)nc1)N1CCN(c2ncccn2)CC1,0,0.26140037,10548 -122327,Cc1ccc2c(N)c(C(=O)c3ccccc3)sc2n1,0,0.7754375,535 -122348,CCOC(=O)c1c2c([nH]c(=S)c1C#N)CCCC2,0,0.44657815,4554 -122350,COc1ccc(-c2c[n+]3c(n2-c2ccc(C)cc2)CCCCC3)cc1,0,0.67814624,1230 -122385,Clc1ccc(Nc2ccc(Cl)nn2)cc1,0,0.5477351,2767 -122399,Cc1cc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C,0,0.33745548,7344 -122419,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC)c2)c(C)c1,0,0.07748089,22169 -122420,Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ncccn1)n2CCCc1ccccc1,0,0.27506825,9869 -122425,O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc2ccccc12,0,0.7755117,534 -122446,COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1,0,0.19950695,14104 -122483,COc1ccc(C(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC,0,0.2998032,8792 -122497,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.2769721,9774 -122510,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1,0,0.562157,2561 -122511,O=C1CN=C(Nc2cccc(C(F)(F)F)c2)N1C1CCCC1,0,0.34287506,7164 -122518,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1,0,0.3479146,6995 -122531,COCCNC(=O)CN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.08075276,22043 -122559,COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC,0,0.40200394,5556 -122589,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1,0,0.22770385,12378 -122603,CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.16477999,16607 -122618,COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.07341792,22332 -122669,O=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1,0,0.12187014,19612 -122698,CCc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccco1,0,0.09814968,21116 -122701,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC,0,0.34356645,7144 -122749,COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1,0,0.3481543,6982 -122766,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1,0,0.14934158,17685 -122812,O=C(NCc1ccco1)C(c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.26128748,10557 -122868,COc1ccc(N2CCN(C(c3cc4ccc(C)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1,0,0.2245272,12555 -122886,Cc1ccc(NC(=O)CS(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.109103106,20458 -122900,COCCn1nnnc1C(c1ccccc1OC)N1CCN(c2ccccc2F)CC1,0,0.23539455,11909 -122901,COc1ccc(CCn2nnnc2C(c2ccccc2)N2CCN(C)CC2)cc1OC,0,0.27664813,9792 -122939,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)cc1,0,0.12128615,19649 -122946,COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.39266753,5803 -122951,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1,0,0.20171002,13980 -122954,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.18420577,15211 -122955,Cc1ccccc1Cn1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cn1,0,0.7570007,672 -122965,CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.19877629,14153 -122969,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1,0,0.1713843,16130 -122980,CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1,0,0.18795495,14927 -123003,O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1,0,0.4659319,4156 -123040,O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccccc1,0,0.29382622,9050 -123057,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1,0,0.42878985,4953 -123076,CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.16816996,16364 -123106,Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C,0,0.2281623,12343 -123115,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1,0,0.12348205,19499 -123122,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(OC)c1,0,0.08950573,21614 -123125,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.10310179,20841 -123137,O=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.18380435,15244 -123157,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)c(OC)c1,0,0.12322126,19518 -123174,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.43703264,4766 -123179,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1,0,0.3059,8541 -123190,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3N2)cc1,0,0.29464847,9010 -123203,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC,0,0.47262847,4015 -123212,Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccncc1,0,0.21500818,13137 -123229,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1,0,0.10655013,20635 -123247,COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.23957194,11660 -123264,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1,0,0.33808592,7328 -123270,CCN1CCCC1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.2794314,9666 -123282,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.62530667,1770 -123336,CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(C)ccc1OC,0,0.16074964,16889 -123347,COc1cc(Br)cc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O,0,0.5430622,2827 -123357,CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1,0,0.107394025,20576 -123394,COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.19029133,14747 -123401,COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N2CCCC2)cc1OC,0,0.13128877,18954 -123455,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.19339523,14526 -123470,Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.12077416,19675 -123489,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.23798981,11749 -123501,CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.21144989,13349 -123502,CCOC(=O)N1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1,0,0.11728829,19927 -123528,O=C(c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.4273504,4976 -123535,O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1)N1CCN(c2ccccc2F)CC1,0,0.20491995,13769 -123540,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1126515,20224 -123542,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C,0,0.7958117,418 -123596,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C,0,0.3177696,8060 -123601,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC,0,0.10770401,20555 -123613,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccccc1C,0,0.33342153,7479 -123620,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1,0,0.16643852,16476 -123681,Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C,0,0.3750125,6207 -123689,COc1ccccc1CC(NC(C)=O)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.1289391,19123 -123692,O=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1,0,0.1908986,14697 -123714,Oc1ccc(N2CCN(C(c3cccnc3)c3nnnn3Cc3ccccc3)CC2)cc1,0,0.34108973,7216 -123722,CCC(C)(C)n1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCc2ccccc21,0,0.55484235,2649 -123738,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2947277,9006 -123745,COc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c(OC)c1,0,0.2312711,12150 -123750,CCOc1ccccc1-n1c(SCC(=O)NC(C)CC)nnc1-c1ccoc1C,0,0.12734637,19241 -123767,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)n1,0,0.37450212,6218 -123772,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)c(OC)c(OC)c2)c(C)c1,0,0.13599142,18609 -123799,CCOc1ccccc1-n1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cccnc1,0,0.1346425,18700 -123812,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1,0,0.20421396,13807 -123845,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccccc1O,1,0.9155576,48 -123862,O=C(O)/C=C/C(=O)c1ccc(O)cc1,0,0.61807865,1859 -123866,Cc1cccc(CC2S/C(=N/c3cccc(C)n3)NC2=O)c1,0,0.5355797,2938 -123876,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.32360557,7823 -123901,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S,0,0.21721788,13005 -123917,COc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC,0,0.23269771,12068 -123938,CC1(C)Cc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)CO1,0,0.56445545,2521 -123940,O=C(O)CCC(=O)N1CN2CN(C(=O)CCC(=O)O)CC([N+](=O)[O-])(C2)C1,0,0.08345272,21923 -123942,CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.19846813,14168 -123952,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc3OCC)nc12,0,0.30730897,8495 -123976,COc1cc(CN=C(C)c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)cc(OC)c1,0,0.20589927,13695 -123996,CNC(=O)/C(C#N)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.3604051,6601 -124001,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c1,0,0.1144495,20120 -124013,CCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.48699299,3743 -124029,COC(=O)/C(=N/Nc1ccccc1OC)N1CCCc2ccccc21,0,0.26822922,10212 -124035,CC1(C)C2CCC(C2)C1C/C=N/NC(N)=S,0,0.35328212,6820 -124037,COC(=O)C1C(O)=C(C(C)=Nc2cccc3ccccc23)C(=O)CC1(C)C,0,0.3844304,5983 -124041,Cc1cc(C)cc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)c1,0,0.27400365,9918 -124051,CCc1ccc2c(c1)c1nnc(NN)nc1n2C,0,0.5649892,2513 -124061,CCOC(=O)c1c(/N=C/C2=C(O)CCCC2=O)sc2c1CCCC2,0,0.4874837,3729 -124075,CCOC(=O)N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.13851641,18444 -124089,Cc1nc(Cl)c(Cl)n1CCOc1ccccc1,0,0.42544094,5020 -124127,COC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.30754185,8485 -124131,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,0,0.1941546,14481 -124134,COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(OC)c1C,0,0.7321391,827 -124182,COC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.60758764,1990 -124213,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2c[nH]c3ccccc23)[C@H]1CCCO,0,0.35358807,6811 -124221,O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.3139105,8214 -124236,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.09717635,21175 -124245,Nc1ccc(C(=O)O)cc1S(=O)(=O)O,0,0.09936758,21049 -124262,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CC1CCCCC1,0,0.1485164,17740 -124270,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.08711931,21741 -124272,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.3674765,6403 -124284,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.19853204,14166 -124306,CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1C(=O)O,0,0.26614636,10301 -124310,CCOc1ccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)cc1,0,0.60894454,1967 -124317,COc1ccccc1CNC(=O)c1n[nH]c2ccccc12,0,0.22671416,12434 -124342,COc1cc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)ccc1OCC(N)=O,0,0.24490917,11340 -124347,O=C(Nc1ccccc1F)c1c[nH]c(=O)[nH]c1=O,0,0.14464733,18008 -124364,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.59765935,2113 -124385,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2c[nH]c3ccccc23)[C@@H]1CCCO,0,0.35358807,6812 -124408,CCN(CC)CCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0,0.82782924,255 -124415,CSc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1,0,0.28585947,9376 -124448,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.25754324,10727 -124463,O=C1CN(C(=O)CNCc2ccccc2)c2ccccc2N1,0,0.24548438,11314 -124473,CCn1c2ccccc2c2cc(NC(=O)CNC)ccc21,0,0.53707343,2914 -124480,N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12,0,0.77528876,538 -124483,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.26363912,10440 -124504,Cc1ccccc1NC(=O)CSCc1nc2ccsc2c(=O)[nH]1,0,0.28308994,9484 -124524,CC(=O)Nc1ccc(C2=NNC(=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)cc1,0,0.4394992,4715 -124531,O=C(Nc1ccccc1)C1CC(O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.17947824,15563 -124535,CC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.11598986,20024 -124573,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1,0,0.40011394,5619 -124578,CCOc1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1,0,0.6548205,1454 -124580,Oc1ccccc1/C=N/Nc1nn[nH]n1,0,0.22105305,12759 -124606,COc1cc2nc(CN3CCOCC3)n(CC(=O)NCC(F)(F)F)c(=O)c2cc1OC,0,0.16573343,16532 -124619,COc1ccc(C)cc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nc2ccccc2c1=O,0,0.45235682,4434 -124625,CC1CCCCC12NC(=O)N(Cc1cc(=O)n3ccsc3n1)C2=O,0,0.11239472,20243 -124642,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.12913994,19103 -124684,O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCCCC1,0,0.6622357,1379 -124707,Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1,0,0.7464311,744 -124714,CCC(C)c1ccccc1NC(=O)C(C)NCCN(C)C,0,0.17929555,15578 -124719,CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21,0,0.11828438,19859 -124725,NC(=S)N/N=C/c1cccc(/C=N/NC(N)=S)c1,0,0.4467977,4551 -124752,O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.56886536,2472 -124798,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.418105,5187 -124828,Cc1[nH]c2ccccc2c1C(=O)CSc1nccc(=O)[nH]1,0,0.34924233,6942 -124840,Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCOCC1,0,0.31704524,8081 -124865,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1,0,0.18305036,15301 -124866,Cc1sc2nc(COC(=O)c3ccc(Cl)c(N)c3)[nH]c(=O)c2c1C,0,0.611809,1929 -124879,COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.20327437,13878 -124884,COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)c(OC)c1,0,0.5949523,2149 -124891,CC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1,0,0.41379625,5273 -124960,CN(C)C(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.1205091,19692 -124980,NC(=O)N/N=C\C=C\C=C\c1ccc(F)cc1,0,0.27169323,10041 -124991,O=C(N/N=C/c1ccco1)c1ccc2nc[nH]c2c1,0,0.19266665,14576 -124992,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1C(=O)O,0,0.31673118,8097 -124996,COc1cccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1OC,0,0.45388156,4407 -124999,O=C(O)CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.4378698,4747 -125000,O=C(O)CCCNC(=O)CCn1nnc2ccccc2c1=O,0,0.039422896,23034 -125023,Cc1nnc(NN)n(N)c1=O,0,0.1863097,15038 -125025,CC(C)C(=O)Nc1nnc(CCN(CCc2nnc(NC(=O)C(C)C)s2)[N+](=O)[O-])s1,0,0.26095846,10572 -125027,COc1ccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(Cl)cc3)S2)cc1,0,0.24562539,11307 -125053,Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.2210063,12761 -125059,O=C1CCCC2=C1Sc1ccccc1N2,0,0.4141638,5267 -125078,COc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl,0,0.6489074,1506 -125088,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nnnc1N,0,0.46051562,4263 -125101,COc1cc(/C=C2\C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O,0,0.58455616,2273 -125105,N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12,1,0.88594675,86 -125183,O=C(O)c1ccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)cc1,0,0.17596218,15804 -125200,COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccc3)CC1)c(C)n2C,0,0.48096883,3853 -125210,NC(=S)N/N=C/c1coc2ccc(O)cc2c1=O,0,0.41959035,5158 -125246,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(Br)cc3)c12,0,0.390728,5838 -125248,O=C(O)c1cc(NN=Nc2ccc(Br)cc2)cc([N+](=O)[O-])c1,0,0.270267,10114 -125256,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.18707106,14988 -125262,O=c1[nH]c(-[n+]2ccccc2)c(/C=N/NC([S-])=Nc2ccccc2)s1,0,0.42699975,4986 -125280,CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1,0,0.32820854,7664 -125281,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O,0,0.19450684,14450 -125296,O=C1OCCN/C1=C\C(=O)c1ccc(Cl)cc1,0,0.5220317,3151 -125298,O=C1NCCN/C1=C\C(=O)c1ccc(Cl)cc1,0,0.5906452,2203 -125308,CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CC,0,0.23225982,12095 -125310,CCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1,0,0.35014996,6909 -125326,Cc1nc(N)sc1C(=O)NN,0,0.30542582,8569 -125327,COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)cc1,0,0.44086394,4685 -125331,O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl,0,0.46365452,4212 -125338,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc([N+](=O)[O-])c(C)c1,0,0.46443716,4199 -125344,O=C1N=c2ccccc2=C1c1sc(=O)[nH]c1O,0,0.4879909,3716 -125364,N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,0,0.5430016,2828 -125375,COc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-],0,0.5889399,2224 -125386,COc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=S)Nc3ccccc3)C2=O)cc1,0,0.24072443,11592 -125387,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(C(=O)O)cc1,0,0.06510527,22618 -125397,CN1C(=O)/C(=C/c2coc3ccc(O)cc3c2=O)SC1=S,0,0.76651424,601 -125406,CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1,0,0.065596215,22608 -125417,CCOc1cc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)ccc1O,0,0.16292305,16749 -125446,CC(C(=O)O)n1c(-c2ccn[nH]2)n[nH]c1=S,0,0.09908781,21066 -125452,Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21,1,0.82704455,259 -125481,CCOc1ccc(CC(=O)NNC(=S)NC)cc1Br,0,0.39552277,5738 -125498,CCOc1ccc2c(c1)C(=O)c1cc(OCC(=O)O)ccc1-2,0,0.24512154,11335 -125510,NC(=O)/C(=C/c1ccco1)C(N)=S,0,0.27645338,9799 -125511,NNC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.34215876,7187 -125515,O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(F)cc1,0,0.18765746,14947 -125519,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccc(O)cc1O,0,0.2024944,13936 -125554,Cc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1,0,0.6036838,2027 -125576,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](N)CC(C)C,0,0.2609448,10574 -125603,Cc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,0,0.10768334,20557 -125609,CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,0,0.31882185,8016 -125648,COc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1,0,0.28937876,9231 -125651,CC1=NNC(=O)C1CC(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.6101037,1956 -125658,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccc(F)cc3)o2)s1,0,0.47079593,4054 -125659,COc1ccc(CSc2nc(C)[nH]c2[N+](=O)[O-])cc1[N+](=O)[O-],0,0.3265298,7709 -125675,COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1,0,0.33285528,7498 -125681,O=C(SCC(O)C(O)CS)c1cccs1,0,0.18867727,14873 -125682,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.5644764,2520 -125687,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.06777293,22531 -125721,N/N=C(\Cc1cscn1)c1ccc(O)cc1O,0,0.22483094,12536 -125737,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)C=C(C)C)c1,0,0.17960718,15554 -125746,CCOc1ccc(S(=O)(=O)/N=C(\N)c2ccccc2)cc1,0,0.2897144,9201 -125748,CC1CCC/C(=N\NS(=O)(=O)c2ccccc2)C1,0,0.25557595,10812 -125758,CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O,0,0.11554118,20043 -125767,CN(C)CCCN(CCCN(C)C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16642454,16477 -125788,O=C(O)c1cccnc1SCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.11898099,19808 -125789,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1,0,0.14263435,18156 -125795,COCCCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1,0,0.15120769,17557 -125797,CCC1CCCCN1C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.12716313,19252 -125798,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1Cl,0,0.3232954,7841 -125805,CCN(Cc1ccncc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.23032293,12213 -125808,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1,0,0.48516268,3775 -125837,O=C1CCCN1CCCNS(=O)(=O)c1ccc(F)cc1F,0,0.11769029,19903 -125854,CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2364286,11837 -125871,O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.12450605,19420 -125872,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.66993016,1303 -125874,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3Br)c2)cc1,0,0.5683805,2475 -125882,COCCNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C,0,0.18229587,15361 -125895,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC(C)(C)C)c1,0,0.2075546,13575 -125904,CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1,1,0.5114117,3318 -125919,COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1,0,0.30548224,8564 -125920,O=C(CCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1,0,0.18764834,14948 -125930,NS(=O)(=O)c1ccc(CCNC(=S)NC2CCCCC2)cc1,0,0.19889328,14144 -125941,O=C(O)CCn1cc(/C=C/C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1,1,0.9065862,60 -125942,COc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.18186057,15399 -125957,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)cc1,0,0.08602937,21795 -125990,CCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.19308157,14546 -126002,Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)[nH]c3ccccc3c21,1,0.4533776,4418 -126031,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.21930635,12872 -126092,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.10851553,20496 -126133,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.21040736,13408 -126156,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN(C)CCc1ccccc1)cn2C,0,0.24617061,11278 -126190,Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(=O)n(C)c3ccccc3c21,1,0.3789045,6115 -126244,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cc(F)cc1Br,0,0.08473718,21852 -126290,COc1ccc(OC)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,1,0.1807849,15470 -126316,CCOc1ccc(Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.46175322,4245 -126369,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCC3CCCO3)c2cc1OC,0,0.22734933,12402 -126376,c1ccc(-c2ccc(CN3C[C@@H]4C(c5ccccc5)C5(c6cccnc6)CC4(C5)[C@H]3c3ccccc3)cc2)cc1,0,0.51762265,3199 -126412,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.31175876,8295 -126423,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1,0,0.44992158,4471 -126427,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4ccc(-c5ccccc5)cc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1,0,0.54129165,2859 -126430,COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]23)cc1,0,0.2531861,10921 -126432,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.053265885,22871 -126440,c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.5376536,2902 -126478,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,0,0.23203602,12112 -126502,CC(C)(C)[C@@H]1C=C(C(N)=O)O[C@H](OCc2ccc(CO)cc2)C1,0,0.3528481,6834 -126503,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.21536307,13115 -126507,CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.2995033,8809 -126527,CCCCN1C(=S)NC[C@@H]1Cc1ccc(O)cc1,0,0.26146537,10545 -126544,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.030829133,23080 -126545,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1,0,0.08305031,21940 -126546,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.02246115,23097 -126548,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.1273181,19242 -126554,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.06315167,22685 -126555,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1,0,0.114560455,20105 -126561,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.08612456,21792 -126569,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.22926497,12279 -126570,CC(=O)O[C@@H]1C[C@H]2C(C)=C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]2[C@]1(C)O,0,0.38394165,5995 -126609,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@H](C)C2,0,0.7230124,898 -126611,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2,0,0.7413365,779 -126614,COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)[O-])cc1O,0,0.60851055,1975 -126618,COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1,0,0.5994034,2096 -126625,CCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1,0,0.2303165,12214 -126634,COCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.12601079,19320 -126636,CCOC(=O)CN1C(=O)N(CC)C(C)=C(C(=O)OC)[C@@H]1c1ccccc1,0,0.13940355,18378 -126648,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCN(CC)CC,0,0.22045915,12802 -126676,CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccco1,0,0.26098418,10570 -126761,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.20112166,14020 -126765,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.27478206,9883 -126772,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.1408259,18262 -126777,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.2571312,10742 -126814,CC1(c2nnc(-c3ccncc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.5095988,3345 -126836,COc1cc(NC(=O)c2nccn2C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.48053214,3865 -126846,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2Cc1ccc(Cl)cc1,0,0.33849165,7319 -126855,O=C(CN1CCOCC1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.31857097,8022 -126859,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccc(Cl)cc5)cnc4c3cc2CO1,0,0.55332726,2675 -126864,C/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1,0,0.14548773,17945 -126873,Cc1cccnc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.16419198,16656 -126890,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CSc1ccccc1,0,0.65412277,1459 -126892,Cc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1,0,0.18292095,15311 -126895,NNC(=S)NC1CCS(=O)(=O)C1,0,0.20845604,13526 -126903,Cc1ccccc1NC(=O)Cc1nnc(NC(=O)Nc2ccccc2F)s1,0,0.22932798,12274 -126912,CC/C(=N\NC(N)=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.13155587,18930 -126922,Cc1cc(C(=O)NN)n[nH]1,0,0.1843631,15200 -126933,Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12,0,0.4867375,3750 -126936,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(Cl)cc1,0,0.36053357,6596 -126937,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccccc1,0,0.64380115,1567 -126950,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(N)=O)cc1,0,0.30699646,8510 -126967,CCC(=O)Nc1cc(=O)[nH]c2nc(-c3ccc(Cl)cc3)nn12,0,0.2090664,13489 -126971,Cc1cc(C)c2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.29011512,9185 -126989,O=C(Cc1nnc(NC(=O)Nc2ccccc2F)s1)NCc1ccccc1,0,0.17192437,16083 -127012,Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.15281096,17435 -127018,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N=C(N)N)cc1,0,0.30585638,8546 -127044,N#C/C(=C/Nc1ccccc1C(=O)O)C(N)=O,0,0.24854743,11144 -127047,COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(OC)c1,0,0.8173761,298 -127063,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.16177295,16820 -127068,O=C(O)c1cccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)c1,0,0.13607275,18604 -127088,Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccc(F)cc1,0,0.66827023,1313 -127089,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.39071736,5839 -127116,Cn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1,0,0.14401674,18060 -127135,COc1ccccc1C(=O)N/N=C1/NC(=O)CC(C(=O)Nc2ccccc2)S1,0,0.18417811,15215 -127143,O=C(Nc1nnc(COc2ccccc2)s1)Nc1ccccc1F,0,0.3225198,7881 -127163,Cn1c2ccc(F)cc2c2nnc(NN)nc21,0,0.5755241,2390 -127165,Cc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)n[nH]1,0,0.60992473,1959 -127182,Brc1ccc(Nc2ncnc3[nH]ncc23)cc1,0,0.46848133,4106 -127195,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C,0,0.25818428,10700 -127218,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.4373662,4758 -127236,COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1,0,0.52248496,3146 -127245,Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1,1,0.8790936,102 -127254,CCCN1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.23911002,11687 -127260,COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1,0,0.21439117,13178 -127277,Cn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1-c1ccccc1,0,0.3472529,7022 -127285,COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0,0.33790606,7333 -127309,Cn1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.49672204,3570 -127311,NC(=O)N/N=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,0,0.3553397,6762 -127345,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21,0,0.18069667,15477 -127355,CCc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1,0,0.4719305,4027 -127367,O=c1[nH]c2c(Br)cnc([N+](=O)[O-])c2[nH]1,0,0.40091965,5594 -127386,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1,0,0.40992945,5355 -127393,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccccc3OCC(=O)O)CC2)cc1,0,0.19868775,14160 -127408,CC(=O)NNc1cc(C)nc(N)n1,0,0.2004435,14048 -127474,O=C(CC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.40872452,5377 -127512,Cc1cc(-c2onc(C)c2C(=O)O)no1,0,0.16024983,16920 -127519,CCOC(=O)CNC(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.27509084,9867 -127543,O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1,0,0.3541034,6794 -127548,CCCc1cnc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc1,0,0.47397935,3988 -127556,O=C(NCC(O)c1ccccc1)c1ccccc1,0,0.20056732,14042 -127557,CC(C)N(CCC#N)C(=O)Nc1ccc2c(c1)CCO2,0,0.16352965,16702 -127569,CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccccc3)cc2o1,0,0.15544981,17275 -127577,O=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.21813259,12952 -127585,Cc1ccc(F)cc1NC(=O)N1c2ccccc2NC(=O)CC1C,0,0.29927763,8823 -127591,Cc1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1,0,0.66320926,1366 -127631,COc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1,0,0.3470602,7026 -127656,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(F)cc1,0,0.11670084,19974 -127667,CC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1,0,0.25976306,10632 -127672,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(F)cc2)n1,0,0.115208834,20066 -127709,Cc1cc(C(=O)NNc2ccc(F)cc2)no1,1,0.3870031,5917 -127713,O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(Cl)cc1Cl,0,0.7213586,910 -127719,Cc1onc(-c2ccccc2)c1C(=O)NCC(O)c1ccccc1,0,0.26579648,10321 -127730,Cc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1,0,0.6233103,1789 -127748,COc1c(C(=O)NNC(=O)c2ccccc2)csc1Br,0,0.16567329,16541 -127764,O=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25380993,10893 -127786,CCc1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,0,0.5790719,2341 -127849,COc1ccc(OCC(O)CNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1,0,0.4251663,5029 -127852,COc1cc(OC)c(C2C(C#N)=C(C)NC(C)=C2C#N)c(C(=O)O)c1,0,0.19287027,14563 -127855,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(F)cc1F,0,0.39506695,5748 -127865,CCN(CC)C(=O)c1cccc2c1-c1ccccc1C2=O,0,0.28140938,9585 -127869,O=C(NNc1c(Cl)cccc1Cl)c1sccc1Cl,0,0.47201708,4025 -127890,Cn1nc(-c2ccccc2)cc1NC(=O)CCCC(=O)O,0,0.14348315,18096 -127895,Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)c1,0,0.22446665,12562 -127921,O=C(O)CC1(CC(=O)Nc2cc(F)ccc2Cl)CCCCC1,0,0.133953,18764 -127966,COc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1,0,0.526867,3076 -127967,Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1,0,0.4298224,4926 -127977,CCCc1cc(=O)c2ccc(OC/C(C)=N/O)cc2o1,0,0.3146814,8180 -127978,CSC(=Nc1ccccc1)Nc1ccccc1,0,0.30912778,8415 -127982,Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.62737036,1751 -127988,COc1ccc(OCC(O)CNC(=O)c2sccc2Cl)cc1,0,0.22701202,12415 -127989,CCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1,0,0.32863876,7649 -128019,COc1cscc1C(=O)O,0,0.11204646,20270 -128024,CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2F)S1(=O)=O,0,0.44314045,4639 -128025,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F,0,0.2528864,10939 -128040,CC12CCC(C/C1=N\OC(=O)c1c(F)cccc1F)C2(C)C,0,0.10696476,20601 -128162,O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.5575037,2615 -128181,CCOc1cc(C(F)(F)F)cnc1/C(N)=N/O,0,0.23568259,11887 -128194,COc1ccc(C(=O)COc2ccc(C)cc2NC(C)=O)cc1,0,0.2680119,10220 -128206,Cc1oc(C(C)(C)C)cc1C(N)=O,0,0.315262,8157 -128209,Cc1cc(C)c(C#N)c(SC(C(=O)NC(C)(C)C)c2ccccc2)n1,0,0.5854123,2262 -128219,CCOC(=O)/C(C#N)=C/Nc1ccccc1OC(F)(F)F,0,0.29915056,8828 -128231,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.60750794,1992 -128255,O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1,0,0.3909586,5832 -128268,Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-],0,0.5225985,3145 -128296,CSc1nc(N)nc(N(C)C)n1,0,0.30536288,8571 -128313,Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.2420614,11507 -128318,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1,0,0.325689,7746 -128326,COC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OC,1,0.6620847,1380 -128327,Cn1cnnc1SCc1ccccc1[N+](=O)[O-],0,0.19886312,14147 -128340,COc1ccc(C2c3ccsc3CCN2C(=O)C(C)(C)C)cc1,0,0.3027481,8696 -128349,CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1,0,0.11972692,19752 -128360,O=C1CCCC(O)=C1N=Nc1c(Cl)cc(C(F)(F)F)cc1Cl,0,0.7156945,944 -128372,Cc1ccc(C)c(NC(=S)N(C)C)c1,0,0.184425,15195 -128379,COCCCn1c(=S)[nH]c(C)c(C)c1=O,0,0.18274044,15327 -128402,COc1cccc(OC)c1CN(C)C(=O)c1cnccc1C(F)(F)F,0,0.281175,9599 -128406,N#Cc1cnn(-c2ccc(F)cc2)c1N,0,0.2686745,10185 -128414,NNC(=O)c1cc2sccc2s1,1,0.2929528,9085 -128430,Cc1cccc(Oc2nccc(C(F)(F)F)c2C(=O)Nc2ccc(F)cc2F)c1,0,0.77805775,517 -128435,C#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1,0,0.17281802,16006 -128436,CNC(=O)n1cc(Br)c(/C=N\OCc2ccc(OC)cc2)n1,0,0.32024774,7966 -128461,COc1ccc(C(C)=O)cc1COc1ccc(Cl)cc1Cl,0,0.6331012,1680 -128491,CNNC(=S)NC1CC2CC1C1C=CCC21,0,0.60366946,2028 -128499,CC(C)(C)C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])s1,0,0.38587502,5951 -128507,CCOc1c(Nc2ccccc2O)c(=O)c1=O,0,0.37136737,6286 -128512,Fc1cccc(F)c1-c1nc(-c2ccc(Cl)cc2)no1,0,0.2774965,9756 -128522,COc1ccc(/C=N/NC(=S)N[C@H]2CC3CCC2C3)cc1,0,0.43552566,4806 -128534,Cc1cc(C)c(NC(=S)N(C)C)c(C)c1,0,0.24557304,11311 -128536,CCNC(=S)NNc1ccccc1,0,0.29611844,8933 -128543,CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1,0,0.59537226,2143 -128567,Cc1ccc(C2=NN3C(=O)c4ccccc4C3C2)cc1,0,0.71640664,936 -128597,N#Cc1c(N2CCOCC2)nsc1-c1ccccc1,0,0.40055886,5604 -128612,CCCNC(=S)Nc1ccc(F)cc1F,0,0.21819827,12946 -128617,Cc1ccc(Nc2ncnc(-n3cccc3)n2)cc1Cl,0,0.47236142,4020 -128624,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1CC1,0,0.09636216,21212 -128625,CN(C)c1ccc(SC#N)cc1,0,0.3382819,7322 -128628,Nc1ncnc(Nc2c(F)cccc2F)n1,0,0.19928221,14117 -128630,NNC(=S)Nc1c(Br)cc(F)cc1Br,0,0.39279762,5797 -128644,CC(=O)Nc1nnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1,0,0.51370084,3284 -128666,CCOC(=O)NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1,0,0.33012012,7601 -128667,NC(=O)c1snnc1-c1ccccc1,0,0.23952495,11663 -128710,COc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.20595573,13689 -128718,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2C(C)O)cc(OC)c1OC,0,0.1517404,17517 -128768,CCC(=O)c1ccc(SC(=O)N(C)C)cc1O,0,0.23741412,11790 -128797,CN(NC1OC(=O)c2ccccc21)c1ccccc1[N+](=O)[O-],0,0.52368236,3122 -128812,CCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O,0,0.2475904,11185 -128813,CCOC(=O)N1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1,0,0.38831425,5884 -128855,C#CCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1CO,0,0.13768764,18498 -128860,CC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1,0,0.87696,107 -128872,C=CCn1c(-c2cc(-c3ccccc3)sc2N)n[nH]c1=S,0,0.52511024,3103 -128887,O=c1n(Cc2ccccc2)nc2n1-c1ccccc1SC2,0,0.36841157,6373 -128896,S=C(NCc1ccco1)Nc1ccccc1Cl,0,0.25819376,10699 -128914,CCCC[C@@H]1CNC(=O)C(=O)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.20022658,14061 -128924,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(-c2cnco2)cc1,0,0.3343238,7446 -128925,c1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1,0,0.3931007,5789 -128963,COc1cc(/C=C2\N=C(c3ccccc3)NNC2=O)cc(OC)c1OC,1,0.7857644,471 -128987,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1Cl,0,0.71423423,957 -128988,Cc1ccc(/C=C2/N=C(c3ccccc3)NNC2=O)cc1,0,0.75226253,707 -129048,CC(C)CNC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.26409853,10418 -129067,c1ccc(-n2cccc2)c(N2CCCCC2)c1,0,0.5071917,3391 -129075,Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.40637103,5424 -129076,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1F,0,0.3314972,7547 -129080,Cc1ccc(OCC(O)CNCc2ccccc2)cc1C,0,0.40282515,5533 -129087,COc1cc2ccccc2nn1,0,0.2146849,13157 -129153,CN1c2ccc(Cl)cc2C(=O)NC1c1ccc([N+](=O)[O-])s1,1,0.6193609,1836 -129158,CCCc1cnc(N2CCN(C(=S)NC)CC2)nc1,0,0.19806017,14193 -129160,CC(C)c1ccc(NNC(=O)C2CCC2)cc1,0,0.21007803,13425 -129162,NC(=O)c1cccnc1Oc1ccccc1,0,0.21768062,12978 -129206,O=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,0,0.44226208,4655 -129209,Nc1nn(-c2ccccc2Cl)cc1-c1nn[nH]n1,0,0.25447786,10860 -129210,CC(=O)c1sc(-c2ccc(F)cc2F)nc1C,0,0.5075127,3385 -129214,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccccc1,0,0.4185534,5178 -129215,CCNC(=O)NC(=O)c1csc([N+](=O)[O-])c1,0,0.19610813,14335 -129222,O=C(O)CSCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.20717797,13601 -129230,O=C(Cc1ccccc1)c1ccc(Cl)cc1,0,0.4789396,3889 -129233,Cc1ccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl,0,0.21429822,13183 -129237,CCCNC(=O)Nc1cccc(C(=O)OC)c1,0,0.16377006,16679 -129245,O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.06573067,22604 -129265,CCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,0,0.1469555,17849 -129269,O=[N+]([O-])c1ccc(N2CCOCC2)cc1O,0,0.21402468,13199 -129272,COc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1,0,0.15683529,17181 -129274,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(O)c1,0,0.6154446,1889 -129282,NC(=O)C1CCN(C(=S)NC2CC3C=CC2C3)CC1,0,0.10875589,20481 -129286,NC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.24259615,11469 -129294,S=c1nccc(-c2ccc(Cl)cc2)[nH]1,0,0.36454794,6477 -129307,C=CCN(c1ccccc1C(=O)NCC(=O)OCC)S(=O)(=O)c1ccc(C)cc1,0,0.2329535,12061 -129326,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1C#N,0,0.5456214,2801 -129348,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1,0,0.14814526,17765 -129350,CNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)O)c12,0,0.3177707,8059 -129358,O=S(=O)(NCCC1CC1(Cl)Cl)c1ccc(Cl)cc1,0,0.2947981,9002 -129365,CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1,0,0.25746349,10730 -129373,CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C,0,0.36614636,6443 -129378,CC(C)n1cc(/C(N)=N/O)c(=O)n(Cc2ccccc2)c1=O,0,0.34125778,7211 -129383,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1,0,0.27871722,9700 -129384,CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.32981908,7612 -129386,CC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1,1,0.62445486,1778 -129388,CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1,0,0.4228666,5079 -129389,O=C(Nc1ccccc1F)NC1CCCc2ccccc21,0,0.19430076,14469 -129400,O=C(CCN1CCC(c2cccs2)=N1)c1cccs1,0,0.3278575,7675 -129405,COc1cc2c(cc1OC)C(C)N(C(=O)c1c(C)noc1C)CC2,1,0.38678482,5922 -129412,CCc1ccccc1NNC(=O)CCc1ccccc1,0,0.22632346,12450 -129419,Cc1oc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.45641217,4357 -129456,Cc1ccc(-c2cc(Cc3ccc(N(C)C)cc3)c(=O)[nH]n2)cc1,0,0.53828514,2893 -129467,CCOC(=O)c1cc(-c2csc(COc3ccccc3)n2)on1,0,0.4968456,3565 -129515,CCOc1c(Nc2cccc(Cl)c2)c(=O)c1=O,0,0.45775378,4330 -129518,CCOC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.27588892,9826 -129519,CCNc1c(NCC)c(=O)c1=O,0,0.2300224,12228 -129528,COc1ccccc1N=C1SCC(=O)N1Cc1ccco1,0,0.35043746,6899 -129558,CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C,1,0.5229151,3139 -129590,CNC(=S)NCCc1ccccc1,0,0.18924555,14826 -129592,COc1cc(C)nc(-c2csc(C)n2)n1,0,0.21818084,12948 -129596,Cc1ccc(-c2cc(Cc3ccccc3)c(=O)[nH]n2)cc1,0,0.61074215,1944 -129600,CSc1sc(C(=O)N(C)C)cc1S(=O)(=O)C(C)C,0,0.18615474,15048 -129609,CCn1nc(C)cc1C(=O)Sc1cccc(Cl)c1,1,0.25182244,10988 -129634,CCOC(=O)c1oc2cc(C)cc(C)c2c1C,0,0.5959202,2136 -129643,COc1cc(/C=N/NC(=S)NCC2CCCO2)cc(OC)c1OC,0,0.3542244,6791 -129654,Cc1cc(C(=O)NNC(=O)NC(C)C)no1,0,0.20526771,13744 -129668,COc1ccc(-n2nc(C)c3sc(C)nc3c2=O)cc1,0,0.2144857,13174 -129671,Cc1nc(-c2cc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)no2)cs1,0,0.49828973,3545 -129681,Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(COc2ccccc2)n1,0,0.7373322,802 -129691,CC(C)C(=O)O/N=C(\N)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.4398763,4704 -129723,Cc1nc2c(=O)n(-c3ccc(F)c(Cl)c3)nc(C)c2s1,0,0.5271674,3069 -129727,CC(C)NC(=O)NNC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.49633503,3578 -129733,CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1,0,0.21083401,13384 -129737,Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O,0,0.5098195,3343 -129742,O=C(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccccc1Cl,0,0.41799054,5191 -129750,Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.56173074,2564 -129755,Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1,0,0.3014507,8737 -129766,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCC(=O)c1ccccc1,0,0.59511316,2147 -129768,CC(C)(C)C(=O)/C(C#N)=C/c1cccs1,0,0.54217243,2838 -129778,CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1,1,0.58054525,2319 -129801,CN(C)c1ccc(/C=C/C#N)cc1,0,0.6654193,1341 -129802,NNC(=O)c1snnc1-c1ccccc1,0,0.30758327,8483 -129864,COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccc(C)cc3)c2=O)cc1,0,0.49454734,3600 -129866,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(Cl)cc1Cl,0,0.40741393,5405 -129871,Cc1cc(-c2nc(C)c(C(=O)NN)s2)no1,1,0.42340747,5068 -129882,CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N,0,0.22462904,12549 -129893,Cn1nccc1NC(=O)Nc1ccc(Cl)cc1,0,0.25908282,10655 -129905,CC(C)(C)c1nc(Sc2ccc([N+](=O)[O-])cn2)n[nH]1,0,0.14261565,18158 -129914,Fc1cccc(-c2csc(-c3ccno3)n2)c1,0,0.3731559,6248 -129946,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1,0,0.112267405,20252 -129963,COc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.38704354,5916 -129966,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.4409855,4682 -129988,Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.27633458,9807 -129990,Cc1ccc(SCC(=O)Nc2c(Br)cnn2C)cc1,0,0.17278138,16010 -130060,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(OC)cc1,0,0.19218434,14612 -130061,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)CSCC(=O)O,0,0.21763693,12980 -130077,COc1ccccc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.67202765,1284 -130081,Cc1ccc(S(=O)(=O)N2CCCN(c3nccc(C(F)(F)F)n3)CC2)cc1,0,0.27761844,9747 -130083,O=C(c1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1,0,0.6128589,1919 -130086,CCc1ccc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.28157735,9575 -130109,CN(C)/C=C/C(=O)c1c(F)cccc1F,0,0.39296675,5792 -130133,COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccccc2)cc1,0,0.5060152,3413 -130142,Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccccc1,0,0.13520357,18656 -130154,C=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N,1,0.81284046,322 -130177,COc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.5688804,2471 -130180,Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccccc1F,0,0.27309668,9960 -130238,COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1ccc(Cl)cc1,0,0.22735529,12401 -130270,CC(C)CCSc1nnc(N)s1,0,0.2012284,14011 -130273,Clc1ccccc1OCc1nn[nH]n1,0,0.19576257,14362 -130274,CCOC(=O)c1ccc(N2C(=O)CC(C)(CC)CC2=O)cc1,0,0.1799426,15528 -130302,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1Cl,0,0.32784235,7676 -130304,CC(=O)NNC(=S)Nc1cccc(F)c1,0,0.16477452,16608 -130308,COCCCNC(=S)Nc1ccc(C)cc1,0,0.23606257,11861 -130328,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1,0,0.21537091,13114 -130329,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(OC)cc1,0,0.2627959,10481 -130343,CCCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O,0,0.12265498,19549 -130345,CCOC(=O)C1CCN(C(=O)Nc2c(-c3ccccc3)noc2C)CC1,0,0.14289698,18140 -130346,CC(=O)SC1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O,0,0.32275552,7866 -130356,Cc1cccc(CC(=O)c2c[nH]c3ccccc23)c1,0,0.44231382,4654 -130365,CCNC(=S)Nc1sc2c(c1C#N)CCC(C)C2,0,0.49354625,3620 -130374,CC(C)C(=O)NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.389904,5851 -130380,Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)no1,0,0.32110703,7931 -130386,CCn1c(=S)[nH]c2cc(Cl)ccc21,0,0.36209553,6544 -130388,Cc1ccc2cc([N+](=O)[O-])ccc2n1,0,0.36064354,6591 -130400,Cc1c(C(=O)N(Cc2ccccc2)C(C)C)cnn1-c1ccccc1,0,0.35536933,6759 -130402,CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.2763779,9805 -130431,Cc1ccc(NC(=O)N2CCCn3c(SCC(=O)c4ccccc4)nnc32)cc1,0,0.2462955,11269 -130449,COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3cccc(Br)c3F)CC2)n1C,0,0.1712762,16135 -130458,NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.61745167,1866 -130465,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(C)cc1,0,0.18263412,15336 -130476,CC(C)N(C(=O)c1ccc(-c2ccccc2F)cc1)C(C)C,0,0.41877097,5173 -130494,COCCCNC(=S)NNC(=O)c1csc(C)n1,0,0.1008136,20962 -130499,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1ccccc1,0,0.34733054,7019 -130511,Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1,0,0.4469131,4546 -130548,Nc1ccc(Oc2ccc(F)cc2)nc1,0,0.351335,6865 -130553,Cc1ccc2c(c1)C(=O)OC1(O)C3C4C=CC(C4)C3C(=O)N21,0,0.2984353,8853 -130577,CC(C)(C)c1ccc(NC(=O)Nc2ccc3ccccc3n2)cc1,0,0.7090951,999 -130639,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,0,0.5713011,2443 -130646,CC(=O)c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1,0,0.29901716,8834 -130648,Cc1cc(CO)nn1-c1ccc([N+](=O)[O-])cc1,0,0.25236052,10958 -130660,Cc1ccc(Sc2cc(C)nc(-c3ccccn3)n2)cc1,0,0.73662114,807 -130679,Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.51023,3334 -130690,CC(=O)c1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.34817713,6980 -130714,NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.4047134,5477 -130715,O=C1CSC(c2ccccn2)N1c1ccc(C(F)(F)F)cc1,0,0.29497313,8995 -130730,Cc1nnsc1-c1onc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.53347963,2967 -130735,CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.35741413,6686 -130742,COc1cccc2sc(/N=C/N(C)C)nc12,0,0.44430858,4604 -130744,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12,0,0.76974684,570 -130759,COc1ccccc1C1CCN(c2cc(O)ccc2[N+](=O)[O-])CC1,1,0.4686435,4098 -130767,N#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.22806147,12353 -130768,NC(=S)Nc1ccc(F)cc1F,0,0.18224247,15369 -130780,CN1N=C(C(C)(C)C)CSC1=Nc1ccccc1,0,0.24841408,11148 -130790,Cc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1,0,0.64280504,1582 -130798,COc1ccc(C)c(-n2c(N)cc(=O)n(Cc3ccccc3)c2=O)c1,0,0.43385732,4840 -130801,CC(=O)CCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1,0,0.10899829,20464 -130813,CCOC(CC(=O)NNC(=O)c1c(-c2ccccc2Cl)noc1C)OCC,0,0.1587775,17044 -130817,NC(=S)COc1ccccc1,0,0.17463976,15884 -130823,Cc1noc2ncnc(SCc3ccc(C(F)(F)F)cc3)c12,0,0.54952204,2734 -130824,Cc1nnsc1-c1c(C(=O)N2CCOCC2)c(C)nn1-c1ccc(Cl)cc1,0,0.38008454,6093 -130859,O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.73575497,812 -130871,CC1CCN(C(=O)CC#N)CC1,0,0.05687422,22784 -130878,COc1ccc(OCC(O)CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.25421366,10873 -130889,Cc1[nH]c2ccccc2c1CC#N,0,0.3380994,7327 -130890,COc1ccc(OC(=O)NCCc2ccccc2)cc1,0,0.27419195,9910 -130891,O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1,0,0.31590882,8130 -130917,CCC(COC(C)=O)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.26822335,10213 -130923,COCc1cc(=O)[nH]c(SCCS(=O)(=O)c2ccc(C)cc2)n1,0,0.32437184,7795 -130936,COc1cc(C(F)(F)F)c(C(=O)N(C)c2ccc(Cl)cc2)cn1,0,0.4965167,3573 -130943,COC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)oc1C,0,0.065596245,22607 -130987,C/C(=N\O)C(=O)Nc1ccccc1,0,0.18496151,15145 -130990,CN(NC(=O)c1ccccc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.55516964,2642 -131041,O=C(NCc1csc(-c2cccs2)n1)c1ccccc1,0,0.2332962,12031 -131053,CCOC(=O)c1c(SC)[nH]c2c(Cl)cccc2c1=O,0,0.45819098,4318 -131061,CSc1ccc(NC(=O)NCc2ccccc2)cc1,0,0.3396189,7269 -131096,CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.63890064,1615 -131103,CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.53579676,2932 -131128,CNC(=O)Nc1cccc2cccnc12,0,0.23759896,11782 -131129,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)cc1,0,0.27861124,9707 -131148,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1C,0,0.12045044,19699 -131153,CN(C(=O)Nc1cnccc1C(F)(F)F)C1CCCCC1,0,0.142124,18187 -131174,COc1ccc(CCNC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1OC,0,0.14632598,17894 -131182,COc1ccc(N=C2SCC(c3ccc(C)cc3)=NN2CCO)cc1,0,0.7222369,903 -131193,COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S,0,0.2728999,9968 -131224,O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccc(Cl)cc1Cl,0,0.74393,762 -131226,CCCn1c(=O)c2[nH]cnc2n(-c2ccccc2C)c1=O,0,0.3121674,8275 -131253,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O,0,0.20442623,13802 -131254,Cc1ccc2[nH]c(C(F)(F)F)cc(=O)c2c1,0,0.45887122,4298 -131261,CC(=O)N1CSCC1C(=O)NNS(=O)(=O)c1ccccc1,0,0.111539796,20305 -131266,O=C(O)c1ccccc1C(=O)NC1CCCCNC1=O,0,0.0683491,22510 -131273,Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)s2)cs1,0,0.30286297,8689 -131303,COc1ccc(S(=O)(=O)N(CCC(N)=O)Cc2ccco2)cc1OC,0,0.14567879,17930 -131304,O=c1cc[nH]c2ccc(OC(F)(F)F)cc12,0,0.37802526,6144 -131332,Cc1cc(C)cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,0,0.26003945,10619 -131345,Cn1nccc1NC(=O)COCC(=O)O,0,0.11956242,19773 -131366,Cn1cnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1,0,0.16366038,16692 -131368,O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,0,0.40240598,5544 -131379,COC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O,0,0.23998153,11641 -131383,COc1ccc(CCN=Cc2ccccc2O)cc1OC,0,0.4112224,5318 -131409,Cc1ccc(Cl)cc1NC(=O)CCC(=O)O,0,0.13226089,18878 -131412,CCC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12210196,19597 -131422,CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccc(C)cc3n2)cc1,0,0.45028707,4468 -131444,CN1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.25866383,10680 -131445,CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1,1,0.447723,4532 -131451,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C,0,0.26660004,10278 -131453,COc1cccc(NC(=O)c2c(C)cc(C)cc2CC(C)(C)C(=O)O)c1,0,0.40394416,5504 -131459,Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1,0,0.5034184,3452 -131497,CC(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)O,0,0.17085968,16178 -131511,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.23160513,12134 -131531,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)c1ccc(F)cc1,0,0.1820175,15384 -131556,O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1,1,0.53729934,2910 -131564,Cc1nnsc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1,0,0.10788994,20544 -131565,O=C(O)c1cccc2c1C(=O)c1ccccc1-2,0,0.23590754,11871 -131580,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.19008857,14766 -131595,COCCCNC(=S)N/N=C/c1ccc(O)cc1O,0,0.27423885,9908 -131601,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F,0,0.3324562,7515 -131606,Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2)cc1,0,0.3831202,6016 -131615,N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1,1,0.5172996,3212 -131622,Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2,1,0.49892703,3532 -131630,CN(C)c1ccc(NS(=O)(=O)c2ccc(-c3csnn3)cc2)cc1,0,0.33379614,7468 -131657,Cc1[nH]ccc(=O)c1OCC(=O)O,0,0.118825085,19819 -131658,O=C(NNC(=S)Nc1ccccc1Cl)c1ccncc1,0,0.12002645,19729 -131667,O=c1[nH]c(O)c(C=Nc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.37095457,6300 -131679,Cc1cc(C)cc(NC(=O)Nc2ccc3ccccc3n2)c1,0,0.6813914,1206 -131689,COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1,0,0.1828452,15319 -131700,Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1,0,0.2699595,10133 -131702,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccccc1,0,0.20176104,13977 -131717,O=C(O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n1,0,0.19527186,14397 -131737,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.77925354,512 -131744,Cc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1,0,0.41074246,5337 -131751,COc1cc(C(=O)CCC(=O)O)c(OC)cc1C,0,0.17762995,15697 -131791,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.8618454,139 -131800,Cn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1,0,0.18246064,15350 -131806,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1,0,0.4592386,4290 -131831,N#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)nc1Nc1ccccc1N,0,0.6260133,1761 -131833,CS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.35076904,6882 -131861,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(Cl)cc1,0,0.33662498,7366 -131881,O=C1CNC(=S)N1CCc1ccc(O)c(O)c1,0,0.17790985,15674 -131887,Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)Nc4cccc(Cl)c4)noc3C)cs2)cs1,0,0.49307916,3629 -131893,O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2cnco2)cc1,0,0.4990837,3527 -131901,O=c1nc(SCc2ccccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1,0,0.6630386,1369 -131902,COc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1,1,0.76686853,594 -131907,COC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC,0,0.12897094,19117 -131911,O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.55140287,2706 -131921,COC(C[C@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.13011955,19028 -131932,COC(C[C@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC,0,0.16427328,16648 -131936,COC(C/C=C/[C@H](O)COCc1ccccc1)OC,0,0.21900244,12894 -131983,COCCNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.17575699,15821 -131989,CCCCC(CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.6412691,1597 -132010,CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1,0,0.3976492,5691 -132017,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.5772615,2361 -132018,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc(C)c(C)cc54)C3N2C)cc1,0,0.3116174,8304 -132026,Cc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.4496344,4479 -132033,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.8542863,159 -132034,COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1,0,0.78375775,483 -132036,CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,0,0.5829969,2293 -132082,C[C@H]1CC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.29931366,8819 -132117,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1,0,0.15912125,17015 -132121,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1,0,0.15967503,16971 -132140,COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.43291175,4860 -132151,CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.5670094,2489 -132153,COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.28774193,9304 -132170,COc1ccc(C2/C=C\CN(CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.49701223,3563 -132202,COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.30690068,8513 -132205,COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.18488154,15152 -132209,CCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1,0,0.5863527,2254 -132213,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.27169934,10040 -132222,CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1,1,0.5011517,3495 -132245,COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1,0,0.649502,1499 -132256,CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1,0,0.62507606,1772 -132262,CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.39742696,5696 -132271,COc1ccc(C2/C=C\CN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.19677532,14285 -132284,COC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.1809486,15457 -132290,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CC(C)C)CCC1=O,0,0.3451652,7092 -132292,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.54613805,2790 -132299,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1,0,0.16121477,16860 -132314,CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.5351811,2943 -132333,COc1ccc(C(CCN2CCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.5763241,2378 -132344,CCCCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1,0,0.5500083,2730 -132350,COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC,0,0.76163983,647 -132353,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC,0,0.74220926,773 -132366,CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)CC(C)C)CC1,0,0.29551992,8964 -132367,CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.24712224,11226 -132374,COc1ccc(C2/C=C\CN(C(=O)Nc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.24621587,11275 -132378,C=C1CCN([C@H](C(=O)OCc2cccc(C)c2)C(C)C)S(=O)(=O)c2ccccc21,0,0.2809228,9615 -132379,COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br,0,0.22801341,12356 -132380,C=C1CN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.1502598,17625 -132382,C=C1CCN([C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(C)C)S(=O)(=O)c2ccccc21,0,0.28585732,9377 -132408,O=S(=O)(NC1CCCC1)c1ccccc1Br,0,0.18346031,15271 -132417,O=c1cc(-c2cccc(Br)c2)oc2cccc(O)c12,0,0.7676521,584 -132418,O=c1cc(-c2cccc(Cl)c2)oc2cccc(O)c12,0,0.76662236,598 -132422,COC(=O)/C=C/c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccco1,1,0.46027482,4269 -132430,Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1,0,0.18097013,15454 -132432,Cc1ccccc1COCCN1CCN(S(=O)(=O)c2ccccc2)CCC1=O,0,0.16423832,16651 -132439,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21,0,0.21981186,12838 -132484,CCCNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)[C@]1(OC)C3NC3CN21,0,0.15122454,17554 -132503,Nc1nc(-c2ccccc2)[nH]c(=O)c1N=O,0,0.2946346,9011 -132531,O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O,0,0.072914034,22352 -132534,O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.10039827,20991 -132543,COc1cc(C[C@@H](C)N)c(OC)cc1I,0,0.36821666,6375 -132544,C=C(C)[C@@H]1CC=C(C(=O)O)CC1,0,0.16055396,16904 -132552,COc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.21815069,12951 -132557,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1,0,0.20634837,13655 -132582,CC(=O)O[Hg]c1ccccc1,0,0.19983771,14082 -132583,Cc1cc(=O)[nH]c(=S)[nH]1,0,0.20325634,13879 -132586,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0,0.21639001,13059 -132601,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24327165,11436 -132630,COC1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)[C@@H](C)C(O)C(C)[C@H](OC(C)=O)C1C,0,0.31346247,8233 -132634,CCCCCC(C)N,0,0.29520094,8981 -132645,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0,0.109537505,20434 -132656,CC(=O)OC1C[C@H](O[C@@H]2C(O)C[C@H](O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)C(CCC6C5CC(O)[C@@]5(C)C(C7=CC(=O)OC7)CC[C@@]65O)C4)OC3C)OC2C)O[C@H](C)[C@H]1O[C@H]1OC(CO)C(O)C(O)C1O,1,0.77286613,546 -132662,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,0,0.24080677,11587 -132674,O=C1OC(CO)C(O)C(O)C1O,0,0.3452352,7090 -132678,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,0,0.22066051,12787 -132691,CCCCCCOc1ccccc1C(N)=O,0,0.5151273,3258 -132695,COc1ccc2cc(C(C)CO)ccc2c1,0,0.27052248,10103 -132734,C[C@@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C1CC[C@@]21CCC(=O)O1,0,0.44317436,4636 -132744,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0,0.19140166,14661 -132746,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0,0.11200377,20273 -132787,CC1(C)OC2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321,0,0.41445756,5258 -132789,CCCCCCCCCCCCCCCCCCOCC(O)CO,0,0.48230204,3830 -132790,CN1CC(=O)N=C1N,0,0.17986132,15534 -132809,C[C@]12CCC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO,0,0.2237253,12607 -132825,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0,0.20369433,13850 -132830,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.1332486,18808 -132885,C1CCC(NC2CCCCC2)CC1,0,0.28426895,9438 -132925,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.35101599,6877 -132963,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,0,0.53478134,2951 -132967,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0.2048655,13772 -132986,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.13718784,18527 -132991,CC(C)C[C@@H](N)C(=O)O,0,0.1605719,16902 -133001,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0,0.36640576,6437 -133011,Cc1ccc(S(=O)(=O)[N-]Cl)cc1,0,0.2756526,9842 -133034,CNC(=O)NC(O)C(Cl)(Cl)Cl,0,0.2882229,9280 -133038,Nc1nc(N)c(-c2ccccc2)s1,0,0.37281665,6259 -133057,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.15107624,17570 -133060,CC(O)C(N)C(=O)O,0,0.19211839,14615 -133072,CC1NCCOC1c1ccccc1,0,0.22359027,12614 -133086,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1F,0,0.7019961,1056 -133088,N[C@@H](CSCCCO)C(=O)O,0,0.14663444,17875 -133090,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0,0.2959307,8942 -133098,CCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F,0,0.17253008,16033 -133107,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,0,0.10789355,20542 -133116,OCC(CO)NC1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.3860227,5948 -133136,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,0,0.45042688,4464 -133146,O=[As]O[As]=O,0,0.21864757,12910 -133155,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.31191432,8288 -133159,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0,0.15442236,17333 -133161,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.48965153,3681 -133187,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0,0.45982513,4279 -133224,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.7029013,1051 -133235,CC(=O)Oc1cccc(C)c1,0,0.18917488,14832 -133248,CC1CCC(C(C)C)C(O)C1,0,0.4658091,4159 -133255,CC(C)(O)C(Cl)(Cl)Cl,0,0.3537386,6807 -133273,CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O,0,0.696441,1093 -133281,COc1ccc(/C=C/C(=O)OCCC(C)C)cc1,0,0.4107978,5333 -133296,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0,0.64962494,1497 -133316,O=C(O)CNC(=O)c1ccccc1,0,0.10152955,20926 -133318,CC(N)C12CC3CC(CC(C3)C1)C2,0,0.3764915,6175 -133321,C=CCN1C(=O)C(CC(C)C)NC1=S,0,0.17100449,16164 -133325,C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.24252169,11476 -133330,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,0,0.26347518,10447 -133331,C=CCOc1ccc(CC(=O)O)cc1Cl,0,0.19891044,14141 -133332,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,0,0.5235546,3127 -133342,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,0,0.13554288,18639 -133349,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,0,0.35561717,6747 -133365,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.38226292,6038 -133415,COC(=O)CC[C@H](N)C(=O)O,0,0.13084976,18981 -133451,O=C1c2ccccc2C(=O)C1c1ccc(F)cc1,0,0.5575105,2614 -133454,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0.2612928,10556 -133475,Cc1ccc2c(Br)cc(Br)c(O)c2n1,1,0.7595783,656 -133478,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,0,0.2779441,9733 -133488,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,0,0.62232625,1801 -133489,CCCCCCOC(=O)c1cccnc1,0,0.45501,4388 -133497,CC(=O)Nc1ccc(OC(C)=O)cc1,0,0.1762265,15787 -133508,CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,0,0.41089496,5330 -133509,CCOc1cc(NC(C)=O)ccc1C(=O)OC,0,0.20009442,14068 -133519,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,0,0.35479692,6775 -133540,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,0,0.42636046,4999 -133560,CCC(O)c1ccccc1,0,0.22274198,12673 -133562,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,0,0.46043813,4264 -133567,O=C(O)c1ccccn1,0,0.09403207,21362 -133572,COC(=O)[C@@H](N)CS,0,0.18245645,15352 -133603,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,0,0.679354,1222 -133630,CCCc1ccc(C(=O)O)cc1,0,0.13257447,18860 -133631,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.28014374,9645 -133635,[O-][n+]1cccc(CO)c1,0,0.16788052,16375 -133650,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.44710004,4542 -133663,OC[C@@H](O)C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.3913834,5823 -133667,CN(C)CCS,0,0.15926704,17003 -133673,CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,0.123457655,19502 -133679,Cc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)o1,0,0.13399334,18758 -133689,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)o1,0,0.13934904,18381 -133724,O=C(NCc1csc(-c2ccccc2)n1)c1ccco1,0,0.23105828,12164 -133769,Cc1cc(-c2nnco2)c(C)n1-c1ccc(F)cc1,0,0.31946293,7994 -133770,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.1619724,16810 -133778,Cc1ccccc1NC1=NCCCS1,0,0.22295621,12653 -133809,Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,0,0.732198,826 -133890,CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1,0,0.7534289,694 -133942,O=C(CNC(=O)c1ccc(Cl)cc1)NCCCn1ccnc1,0,0.09293453,21426 -133976,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1,0,0.44512394,4582 -133987,Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.32425064,7804 -133995,CC(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.095939286,21246 -134034,O=C(c1ccccc1)N1CCCCC(Sc2nnc3ccccn23)C1=O,0,0.1637848,16676 -134037,COc1ccccc1NC(=O)Nc1ccc(Br)cn1,0,0.27273142,9972 -134089,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1,0,0.09767805,21146 -134110,Cc1ccsc1C(=O)OCC(=O)N1CCOCC1,0,0.06475846,22621 -134119,CSc1ncccc1C(=O)OCc1ccccc1F,0,0.18692784,14995 -134121,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,0,0.4417479,4665 -134129,CCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O,0,0.16371629,16685 -134148,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.10844071,20502 -134157,CCCc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.121853165,19613 -134172,O=C(O)c1cccc(Cn2cc(Cl)cn2)c1,0,0.13371623,18788 -134186,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2sc(CC)cc2c1=O,0,0.2727317,9971 -134194,NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.1693951,16286 -134198,Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N,0,0.09558347,21268 -134207,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1,0,0.09095639,21529 -134225,CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21,0,0.35289916,6831 -134248,O=C(COc1ccccc1)Nc1nc(-c2cccs2)cs1,0,0.45484784,4390 -134277,Cc1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1O,0,0.2877638,9301 -134360,COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2(C)C,0,0.5078741,3377 -134379,C=CCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12,0,0.42830843,4960 -134456,COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC,0,0.575294,2393 -134461,CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.051625654,22899 -134463,CC(OCC(O)CN(C)CCOc1ccccc1)c1ccc(Cl)cc1,0,0.4038862,5508 -134464,O=C(NCc1cn2ccccc2n1)c1ccccc1,0,0.18601742,15065 -134471,Cc1cc(C)c2nc(N)sc2c1,0,0.41412908,5269 -134491,O=C(COc1ccc(F)c(Cl)c1)c1ccc[nH]1,0,0.25007546,11073 -134538,Cc1ccccc1NC1C=CS(=O)(=O)C1,0,0.12519222,19379 -134552,CCOc1cc(C(=O)OCC(=O)NCc2ccco2)cc(OCC)c1OCC,0,0.21702261,13014 -134569,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCc1ccco1,0,0.117509946,19910 -134573,COc1cc(OC)c(C(=O)COc2ncnc3ccccc23)c(OC)c1,0,0.53689337,2917 -134597,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C,0,0.70327324,1045 -134599,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)o2)c1,0,0.20391333,13832 -134640,Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(C)c1,0,0.16321988,16721 -134674,CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1,0,0.51149714,3315 -134684,CC(=O)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1,0,0.18920092,14828 -134698,COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.19586605,14352 -134727,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CCOc1ccc(F)cc1,0,0.45079753,4457 -134742,O=C(CN1CCNCC1)Nc1ccccc1Cl,0,0.25077236,11045 -134788,CC(C)(C)C(=O)CSc1nccc(=O)[nH]1,0,0.18479377,15164 -134799,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.3292649,7633 -134807,COc1ccc(-c2csc(/C(C#N)=C(\O)CSc3nccn3C)n2)cc1OC,0,0.5515788,2702 -134812,O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.23459637,11950 -134818,COc1ccc(N2CC(O)=C(c3nc4ccccc4s3)C2=N)cc1,0,0.78009653,505 -134821,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(Cl)cc1,0,0.24293174,11453 -134849,O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl,0,0.4102965,5347 -134855,C=CCn1c(C)cc(C(=O)COc2ncnc3sccc23)c1C,0,0.6298582,1716 -134862,Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1,0,0.18971704,14800 -134864,O=C(CSc1ncccn1)c1ccccc1Br,0,0.20490822,13771 -134884,COc1ccc2c(c1)CCCC21NC(=O)NC1=O,0,0.29946584,8811 -134890,CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)o1,0,0.19375828,14512 -134900,CSC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,0.24223512,11497 -134965,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1,0,0.0918815,21478 -134977,O=C(COc1c(F)c(F)cc(F)c1F)NC(=O)NC1CCCC1,0,0.09564505,21265 -134982,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.15728688,17145 -134985,Cc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)o1,0,0.47435442,3981 -135004,COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1OC,0,0.29634285,8918 -135025,CCOc1ccc(-c2nnc(N)o2)cc1,0,0.17740893,15706 -135045,CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.25510228,10833 -135057,COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O,0,0.18418539,15214 -135079,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1C,0,0.20285164,13908 -135115,Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1,0,0.32020026,7969 -135132,COCC(C)n1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O,0,0.09392221,21369 -135189,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.16632998,16480 -135255,CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.114752114,20091 -135258,Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1,0,0.3037041,8646 -135265,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C,0,0.09482924,21314 -135285,O=C(O)CCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.1807985,15469 -135317,CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Cl,0,0.18158175,15419 -135336,CCCC(=O)Nc1nc(C(=O)OCC)cs1,0,0.20445885,13797 -135347,CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C,0,0.41900393,5171 -135371,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(F)cc1,0,0.36287716,6524 -135383,COC(=O)c1ccc(CSc2nnnn2-c2ccc(C)cc2C)o1,0,0.3484467,6974 -135396,Cc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)no1,0,0.23784073,11759 -135413,CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1,0,0.43681458,4771 -135427,COCCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2ccccc21,0,0.6770817,1245 -135465,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1,0,0.3100795,8377 -135477,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O,0,0.13422172,18733 -135507,CC(C)(C)OC(=O)NCCCC(CCCNC(=O)OC(C)(C)C)C(=O)O,0,0.1593497,17001 -135523,COCCNC(=O)COC(=O)CSCc1nc2ccccc2s1,0,0.08352545,21920 -135533,COc1ccc(CCNc2ncnc3[nH]ncc23)cc1OC,0,0.52770925,3056 -135569,Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O,0,0.14021002,18314 -135590,CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21,0,0.37384054,6228 -135606,O=C(CSc1ccccc1C(=O)O)NCc1ccco1,0,0.08640403,21782 -135623,CC(C)c1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.14681649,17859 -135639,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccco1,0,0.08353971,21918 -135653,O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.18941936,14820 -135671,CC(C)c1ccccc1NC(=O)c1ccco1,0,0.32240927,7887 -135683,CC1CN(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC(C)O1,0,0.063787326,22657 -135687,Cn1ccnc1SCc1cn2ccccc2n1,0,0.11768668,19904 -135694,CC(C)(C)C(=O)COC(=O)c1ccc(O)cc1,0,0.17830004,15654 -135721,COc1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.29499215,8992 -135724,Cc1cccc(Nc2n[nH]c(=S)s2)c1C,0,0.33391684,7461 -135727,Cc1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(Cl)c1,0,0.13822314,18462 -135745,C/C(N)=C(/C#N)C(=O)CSc1ncnc2ccccc12,0,0.25424248,10872 -135756,CCOc1ncccc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13885418,18423 -135761,CCN(C(=O)COC(=O)c1cnc(C)cn1)C1CCCCC1,0,0.15505233,17293 -135769,Cn1nc(C(=O)NCc2ccccc2)c2ccccc2c1=O,0,0.15666863,17193 -135790,Cc1cc(C)n2nc(C(=O)OCCOc3ccc(F)cc3)nc2n1,0,0.16691484,16445 -135792,CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.1886522,14875 -135843,COc1ccc(CCNC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.069089614,22490 -135844,COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.33159748,7543 -135895,COc1cccc(CC(=O)Nc2nccs2)c1,0,0.21151316,13345 -135916,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1F,0,0.4001485,5617 -135947,CC(C)n1c(-c2ccco2)csc1=Nc1cccnc1,0,0.35939252,6631 -135965,COc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1,0,0.14340694,18105 -136019,CCCn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.36152112,6558 -136026,Cc1cc(C)nc(SCC(=O)Nn2cnnc2)n1,0,0.09135384,21507 -136043,O=C1OCCC1Sc1nnc(-c2ccccc2)o1,0,0.1850726,15139 -136063,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)o1,0,0.12883495,19134 -136064,Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F,0,0.3266951,7704 -136067,CC1CCCC(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1C,0,0.08076807,22041 -136085,Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.2278509,12368 -136093,COc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O,0,0.52452505,3114 -136107,O=C(c1ccc(F)cc1)N1CCCCC(Sc2nnc3ccccn23)C1=O,0,0.18030976,15497 -136144,CCOc1ccc(-c2nc(CSc3nncs3)cs2)cc1OC,0,0.3896697,5860 -136149,COCCNC(=O)COc1ccc(Nc2ccccc2)cc1,0,0.19438072,14467 -136199,Cn1nnnc1SCc1csc(Nc2ccccc2)n1,0,0.2292511,12280 -136202,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1,0,0.08832503,21680 -136217,Cc1sc2ncnc(SCC(=O)N3CCCC3=O)c2c1C,0,0.20819351,13540 -136223,Cc1ccccc1C(OCC(O)CN1CCCCC1CCO)c1ccccc1,0,0.36777928,6391 -136254,Cc1noc(C)c1COC(=O)c1cc(F)c(F)cc1Cl,0,0.26825082,10210 -136259,CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.4111609,5320 -136281,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1,0,0.10439608,20763 -136283,CCC1CCc2sc(C(=O)O)cc2C1,0,0.10495798,20742 -136304,CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23,1,0.6553724,1449 -136310,NC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1,0,0.18706886,14989 -136319,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.26367497,10438 -136327,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.281013,9608 -136358,c1coc(CSCc2cn3cccnc3n2)c1,0,0.13476568,18690 -136423,Nc1ccc2c(c1)ncn2CCCn1cnc2cc(N)ccc21,0,0.69257057,1130 -136425,CC(C)N1CC(O)=C(c2ccccc2)C1=N,0,0.40509608,5464 -136433,CCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C,0,0.619598,1831 -136438,O=C(CSc1ncccc1C(=O)O)NCc1ccc(F)cc1,0,0.07200706,22387 -136440,COC(=O)c1ccc(C)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.53471154,2952 -136457,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.12345351,19503 -136536,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.33425087,7449 -136546,O=C(CSc1cc(Cl)ccc1Cl)NCC1CCCO1,0,0.14089954,18258 -136569,Cc1nc2nc(-c3ccccc3)cn2nc1C,0,0.37431818,6221 -136571,CC1CN(C(=O)COC(=O)c2cccs2)CC(C)O1,0,0.08395157,21896 -136581,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C,0,0.21938531,12865 -136600,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.26186013,10527 -136648,COc1cc(OC)cc(C(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.3314564,7548 -136669,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.17792788,15671 -136694,COc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1,0,0.17822239,15662 -136707,CCOC(=O)c1ccc(N2C(=O)C(C)=C(C)C2=O)cc1,0,0.3118728,8290 -136709,COc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1,0,0.08401971,21890 -136720,Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C,0,0.64309317,1577 -136745,CCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1,0,0.20396467,13823 -136770,N#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.0887675,21656 -136781,O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)nc2sccn12,0,0.22195913,12714 -136838,CC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1,0,0.2125355,13288 -136849,COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21589229,13084 -136852,Cc1cc(-c2nnco2)c(C)n1-c1ccccc1,0,0.2058903,13696 -136856,Cc1nc(SCC(=O)N2CCOCC2)c2ccsc2n1,0,0.100771286,20967 -136881,COc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1,0,0.18881208,14862 -136901,COC(=O)C(C)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.15259106,17449 -136904,O=C(CSc1ncccn1)NCc1ccccc1Cl,0,0.13663773,18569 -136909,O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1,0,0.54809606,2758 -136936,COc1ccc(C(=O)OCC(=O)c2cc(OC)ccc2OC)c(OC)c1,0,0.28858408,9263 -136938,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2,0,0.20552626,13727 -136970,C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C,1,0.624186,1781 -136997,CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1,0,0.26365814,10439 -137010,CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C#N)cc1)n2CCC,0,0.19958018,14098 -137014,OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.3261318,7726 -137022,CN=C(Nc1cc(C)nn1CCC#N)c1ccccc1,0,0.20066483,14037 -137042,CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1,0,0.24033432,11618 -137076,Cc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12,0,0.41676578,5214 -137095,CCCC1(c2ccccc2)NC(=O)N(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)C1=O,0,0.2997487,8795 -137124,Cc1cc(=O)[nH]c(SCc2cc(Cl)ccc2OC(F)F)n1,0,0.33540645,7411 -137132,O/N=C(\Cc1cscn1)c1ccc(O)cc1O,0,0.22483094,12537 -137136,Cc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1,0,0.2588934,10667 -137138,CCOC(=O)c1cc(=O)n2nc(-c3ccccc3F)nc2s1,0,0.35859933,6657 -137150,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.043376412,23000 -137182,COC(=O)c1ccc(CSc2nncn2C)cc1,0,0.15308526,17414 -137189,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,0,0.14056987,18287 -137196,Cc1csc(SCC(=O)Nc2ccc(Cl)cn2)n1,0,0.2326955,12069 -137225,O=C(COc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.098587975,21099 -137232,NC(=O)c1ccc(F)cc1,0,0.17103635,16160 -137237,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1,0,0.19735101,14241 -137251,CCCCCN(C(=O)NC(=O)NCCCC)S(C)(=O)=O,0,0.18459964,15181 -137256,Cc1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccc1,0,0.15576105,17251 -137279,Cc1[nH]nc2ncc(C(=O)c3ccccc3O)cc12,0,0.48976433,3679 -137282,CCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.23458289,11951 -137293,O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1,0,0.20786443,13558 -137311,COc1ccc(CCN(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.12852527,19158 -137330,CCCCNC(=O)Nc1ccc(Br)cn1,0,0.18763506,14949 -137331,CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)OC)o2)s1,1,0.5355764,2939 -137412,Cc1ccc(CNC(=O)COC(=O)c2c(C)noc2C)cc1,0,0.14838767,17753 -137432,C(=N/n1cnnc1)\c1ccc2c(c1)OCCO2,0,0.12950449,19076 -137449,CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1,0,0.41674572,5215 -137535,COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.16682109,16448 -137542,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1,0,0.14374001,18078 -137543,O=C(CC(SCCO)c1ccc(F)cc1)c1ccco1,1,0.21829996,12938 -137560,O/N=C(\COc1ccccc1O)c1ccccc1,0,0.31885344,8015 -137564,Cc1ccc(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c(C)c1,0,0.20133619,14001 -137580,CCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.048894532,22944 -137614,CC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1,0,0.09147075,21499 -137624,CCN(CC(=O)NC(C)C)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.069671966,22472 -137625,c1ccc(OCCSc2nnnn2-c2ccccc2)cc1,0,0.32789943,7672 -137634,Cc1nc(SCC(=O)NCc2ccco2)nc(C)c1C,0,0.21228474,13301 -137661,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1,0,0.31990495,7979 -137671,Cc1cccc(C)c1NC(=O)CSCC(=O)O,0,0.077566035,22164 -137682,O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.35509473,6770 -137687,COC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C)C2,0,0.20933858,13473 -137693,CC(C)CCNC(=O)NC(=O)COc1ccccc1C#N,0,0.15138279,17542 -137706,CC(C)NC(=O)COC(=O)c1ccc(O)cc1,0,0.15140702,17538 -137714,Cc1cc(NC(=O)COn2nnc3ccccc32)no1,0,0.10960914,20430 -137715,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1C,0,0.152026,17485 -137721,COc1cccc(NC(C)C(=O)N2CC(C)OC(C)C2)c1,0,0.11325408,20182 -137737,O=C1NC(c2ccccc2)(C(F)(F)F)SC2=NCCCN12,0,0.25405157,10881 -137776,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.057419658,22778 -137799,O=C(COC(=O)c1cncc(Br)c1)NCC1CCCO1,0,0.06790511,22526 -137804,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C,0,0.17628647,15781 -137805,O=c1[nH]c(C(F)(F)F)nc2ccccc12,0,0.29848242,8851 -137811,Cc1ccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)cc1,0,0.2620643,10513 -137814,COc1ccc(NC(=O)COn2nnc3ccc(Cl)cc32)cc1OC,0,0.24754906,11191 -137829,CC(C)(C)NC(=O)NC(=O)COC(=O)COc1ccc2c(c1)CCC2,0,0.09058418,21554 -137832,COC(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.18870826,14868 -137835,Cc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)s1,0,0.23143496,12141 -137899,COC(=O)c1cc(-c2c(C)oc3cc(OC)ccc3c2=O)c(C)o1,0,0.4609097,4257 -137911,CC(=O)Cc1nsc(NC(=O)c2ccccc2)n1,0,0.22666435,12436 -137912,OC(COc1ccc(Br)cc1)CN1CCOCC1,0,0.23096184,12170 -137935,COc1cc(SC)ccc1C(=O)OC1CCOC1=O,0,0.20470932,13783 -137936,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1,0,0.12212574,19593 -137962,CC1Cc2ccccc2N1Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1,0,0.73807997,800 -137970,COC(=O)CCN1CCC(C(N)=O)CC1,0,0.14514905,17969 -138009,CC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.07776165,22154 -138051,CCCn1c(=O)c2ccccc2n2c(SCC(=O)/C(C#N)=C(\C)N)nnc12,0,0.18731622,14972 -138061,Cc1[nH]c2ccccc2c1C(=O)CSCC(=O)O,0,0.21405165,13197 -138062,CC(=O)NCCC(=O)Nc1ccc(C)c(F)c1,0,0.074308366,22291 -138104,COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC)nc1,0,0.19720203,14254 -138123,CCCCCN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.10241921,20873 -138129,COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1,0,0.47681278,3933 -138190,CCOC(=O)C1CCCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)C1,0,0.123092845,19526 -138229,O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1,0,0.23973873,11653 -138255,O=C(CSc1nc2ccccc2[nH]1)NC(=O)NCc1ccco1,0,0.21633692,13060 -138261,Cc1cc(Nc2ccccc2)n(CCC#N)n1,0,0.1737603,15943 -138287,CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.1042054,20775 -138301,CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1,0,0.17094755,16172 -138312,c1ccc(-c2cn3cccnc3n2)cc1,0,0.200239,14057 -138367,CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1,0,0.0953163,21288 -138369,COC(=O)c1ccccc1NC(=O)CSc1nccn1C,0,0.078451544,22123 -138403,CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12,0,0.1515047,17532 -138406,CCN(CC)C(=O)CSCC(=O)Nc1ccccc1,1,0.091632776,21489 -138414,Cc1cccc(NC(=O)c2ccccn2)c1C,0,0.25370386,10899 -138418,CCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nnc1-c1cccs1,0,0.22044362,12805 -138462,Cc1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc2n1,0,0.077290595,22180 -138495,Cc1cc(NC(=O)C(C)(C)C)no1,0,0.20350838,13862 -138547,CC1CCCCC1NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.14454038,18018 -138564,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1,0,0.19758424,14227 -138568,CCOc1ccc(C(N)=O)cc1OC,0,0.1745509,15895 -138584,COCCn1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O,0,0.0945552,21338 -138607,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccco1,0,0.5290149,3031 -138621,Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1,0,0.0495224,22938 -138632,OCCN1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1,0,0.20293589,13900 -138640,CCn1c(=O)cc(N2CCCCC2)[nH]c1=O,0,0.12886816,19128 -138643,CCc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1,0,0.16445889,16634 -138696,CCCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0,0.28923032,9238 -138717,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1,0,0.33336803,7480 -138743,COc1cc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc(OC)c1OC,0,0.43319702,4854 -138744,O=c1cc[nH]c2cc(C(F)(F)F)ccc12,0,0.374915,6210 -138746,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.10604252,20676 -138770,CCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.32272118,7867 -138771,Cc1ccc(CNC(=O)CNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.13672319,18560 -138772,O=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1,0,0.15938674,16997 -138773,COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC,0,0.115780465,20029 -138785,CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.23553455,11898 -138801,COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.088839665,21649 -138802,COC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.23921546,11677 -138805,COc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.11784646,19892 -138826,COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1OC,0,0.19142526,14658 -138828,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCCC1,0,0.15556699,17265 -138853,CN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC(=O)NC,0,0.08022124,22067 -138854,CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,0,0.16726246,16423 -138871,COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.6023481,2040 -138900,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C,0,0.42741832,4974 -138910,CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,0,0.1381737,18468 -138912,CCOCCCNC(=O)C(NC(=O)c1cnccn1)c1ccc(OC)cc1,0,0.20397918,13822 -138917,COc1ccc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2c1,0,0.16376536,16680 -138930,Cc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1,0,0.48755884,3728 -138940,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.10769174,20556 -138948,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1,0,0.45564803,4374 -138976,CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1,0,0.251792,10989 -138982,CC(C)NC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.074874334,22266 -138997,CCCSc1ncnc2c1oc1ccccc12,0,0.4631278,4223 -138999,Nc1ccc(-n2ccnc2)cc1,0,0.23744228,11789 -139003,CCOc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1OCC,0,0.2824605,9523 -139040,Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1,0,0.5956978,2140 -139045,CCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2,0,0.22386031,12597 -139055,O=C(CCn1cccc1)Nc1cc(F)ccc1F,0,0.16284941,16753 -139056,COCCNC(=O)CCSCc1ccccc1F,1,0.06415983,22646 -139087,COC(=O)C(C)C1Sc2ccccc2NC1=O,0,0.20832744,13534 -139117,CCN(CC)CCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12,0,0.06610683,22592 -139119,O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.19835244,14176 -139122,CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)C1,0,0.45362216,4415 -139142,Cc1ccc(-c2[nH]nc3c2C(c2ccccc2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1,0,0.31643996,8114 -139146,COc1cc(C)c(C(N)=O)c(OC)n1,0,0.21018097,13419 -139153,CC(=O)c1cccc(N=C2C(=O)Nc3ccccc32)c1,0,0.5302288,3013 -139155,Cc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1,0,0.09675683,21198 -139166,C=CC(O)(C#CCN(CC)CC)c1ccccc1,0,0.2377718,11768 -139203,COc1ccc(OC)c(C2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.38604823,5947 -139209,CN(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.14891072,17717 -139229,Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1,0,0.29753122,8885 -139252,Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.12783019,19212 -139259,CCCNC(=O)Cc1ncn[nH]1,0,0.09582983,21254 -139277,CCn1cc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c(C)n1,0,0.27631608,9808 -139324,CC(C(=O)O)N1C(=O)CSc2ncccc21,0,0.1492097,17695 -139325,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)o1,0,0.19936651,14113 -139331,CCOCCCNC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.12184615,19614 -139355,CCC(C)OC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.32289025,7858 -139366,Brc1ccc(-c2cn3cccnc3n2)cc1,0,0.242459,11477 -139402,COc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC,0,0.122174345,19589 -139417,COC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.07200603,22388 -139432,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.3591838,6637 -139442,COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCCc4ccccc43)c2=O)cc1,0,0.30478632,8601 -139460,Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.26876962,10179 -139474,CCC(CC)C(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.22789207,12361 -139499,CCN(CC)CCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.12710853,19256 -139510,CSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2,0,0.24117714,11563 -139522,COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3)c(C)nc12,0,0.33083028,7569 -139529,CCOc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.63969266,1602 -139541,CCC(C)NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.15246892,17459 -139547,O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)Cc1ccco1,0,0.3953346,5743 -139548,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.14274113,18147 -139555,O=C(CSc1nc2ccncc2[nH]1)Nc1ccccc1C(F)(F)F,0,0.31030145,8366 -139558,O=S(=O)(NCCOCC(F)(F)C(F)F)c1ccc2oc3ccccc3c2c1,0,0.27527934,9860 -139599,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.19540131,14387 -139606,CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2,0,0.21822602,12943 -139630,CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OC)c2)C1,0,0.13216315,18888 -139710,O/N=C1\CCCCc2ccccc21,0,0.25097507,11033 -139711,COc1cccc(OCC(O)CN(CCO)Cc2ccccc2)c1,0,0.27987677,9653 -139717,Nn1c(CSc2ccccn2)nc2ccccc2c1=O,0,0.36288232,6523 -139761,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.3538364,6803 -139778,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.2872569,9328 -139779,O=P(O)(O)CCP(=O)(c1ccccc1)c1ccccc1,0,0.28133747,9591 -139781,O=C1NCCCc2c1oc1cc(Br)c(O)c(Br)c21,0,0.7173376,931 -139797,CNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O,0,0.2989985,8835 -139811,CCCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.29502776,8991 -139878,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)cc1,0,0.5079436,3375 -139907,COC(=O)C(Nc1nccs1)(OC)C(F)(F)F,0,0.21248473,13292 -139917,Cc1ccccc1NC(=O)Nc1cccs1,0,0.18909658,14837 -139973,CN1c2cccc3cccc(c23)N(C)C1(C)C,0,0.32688996,7701 -139974,Cc1c(NC(=O)C23CC4CC(CC(C)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.20480154,13775 -139979,CNC(=O)Nc1cc(C(C)(C)C)no1,0,0.19542564,14386 -140000,COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21,0,0.19637123,14310 -140007,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1,0,0.17254035,16031 -140031,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)CC(C)C)cc12,0,0.08451828,21866 -140040,CC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.18377635,15247 -140042,COc1ccc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)c1,0,0.2977545,8879 -140052,O=C(NCC(=O)N1CCC(N2CCCCC2)CC1)C1CCCCC1,0,0.06820241,22512 -140065,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)c(C)c2)C3C1=O,0,0.17208678,16073 -140077,COC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C,0,0.100921154,20959 -140082,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1,0,0.08627064,21787 -140111,O=CN1CCC(=O)N(Cc2ccccc2)c2ccccc21,0,0.35844412,6663 -140144,Fc1cccc2sc(N3CCCCC3)nc12,0,0.5302867,3012 -140167,COc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,0,0.23255986,12080 -140186,Cc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc(C)c1C(=O)O,0,0.13347091,18800 -140207,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.17556915,15832 -140224,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.17334068,15975 -140259,C=CCSc1nc2nc(C)cc(C)n2n1,0,0.11200616,20272 -140265,O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2)CC1,0,0.24630105,11268 -140286,COC(=O)c1cn(NC(=O)c2cccc(N(C)C)c2)c(=O)c2ccccc12,0,0.27202973,10024 -140287,CCCCN(C)C(=O)Cn1cnc2sc(C)cc2c1=O,0,0.15372014,17385 -140294,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc(F)cc1,0,0.12960473,19068 -140298,CCOC(=O)c1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1,0,0.20726049,13589 -140322,O=C(O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.10509716,20734 -140328,Cc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.1902036,14756 -140345,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.2238848,12596 -140349,COC(=O)Nc1ccc(S(=O)(=O)N(C)CC(F)(F)C(F)F)cc1,0,0.20129806,14004 -140381,O=C(/C=N/O)NCC1CCNCC1,0,0.29235506,9098 -140392,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1,1,0.80434304,361 -140420,COC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O,0,0.23768605,11775 -140444,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC2(CC1)OCCO2,0,0.57747203,2357 -140446,CCCCCNC(=O)CCn1c(=O)oc2ccccc21,0,0.11050816,20372 -140449,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12679367,19272 -140453,CCCCNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O,0,0.110718235,20355 -140454,CCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1,0,0.14923917,17694 -140458,COCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.26438722,10405 -140460,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(C)c(C)c2)cc1,0,0.22900587,12294 -140464,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1,0,0.16102232,16871 -140467,COc1ccc(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1,0,0.14031126,18308 -140482,Cc1nn(CC(=O)O)c2ccccc12,0,0.14439929,18024 -140491,COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC,0,0.08334416,21929 -140499,O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.2405914,11605 -140519,S=c1[nH]ncn1/N=C/c1ccccc1,0,0.2520205,10975 -140520,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.2439901,11395 -140544,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1,0,0.08133054,22013 -140546,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1,0,0.3494881,6930 -140577,COC(=O)c1ccccc1Nc1ccccc1,0,0.29595724,8941 -140607,CN1CCN(C(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)CC1,0,0.12268159,19548 -140613,CCN1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1,0,0.083243325,21935 -140625,COCCn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21,0,0.2341221,11972 -140629,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.12594749,19324 -140648,CC(=O)Nc1cc(NC(C)=O)c2nc(N)sc2c1,0,0.28455594,9425 -140688,Fc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.18526828,15123 -140723,C/C(O)=c1/ccc2cccc3nc(C)nc1c23,0,0.60703886,1995 -140732,CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.64461064,1562 -140736,COc1cc(OC)c(NC(=O)Cn2cccc2)cc1Cl,0,0.2194653,12860 -140740,CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.16469221,16616 -140750,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.06331764,22674 -140759,CCN(CC)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.06319761,22683 -140766,CN1C(=O)C(C(=O)NC(C)(C)C)C2c3ccccc3OC13CCCCC23,0,0.19325449,14538 -140785,CC(=O)c1c(N=CN(C)C)nc(C)nc1-c1ccccc1,0,0.49421933,3608 -140789,Cc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)C(C)O2,0,0.11548204,20047 -140796,CCOC(=O)N1CCN(C(=O)C(CC(C)C)NC(=O)C2CCCCC2)CC1,0,0.14276001,18145 -140828,CCS(=O)(=O)N1CCCC(C(=O)NCCCOC)C1,0,0.1303826,19009 -140850,COc1ccc(C2=NOC(C(=O)NCc3ccccc3)C2)cc1,1,0.663207,1367 -140872,Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3c(C)cccc3C)c2N)c1,0,0.44433257,4603 -140875,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1,0,0.40591145,5441 -140883,CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3078706,8475 -140915,COc1cc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC,0,0.12301284,19531 -140918,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2,0,0.48075205,3862 -140949,CCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.27569002,9841 -140963,O=C(Nc1ccc(Cl)cc1)N1CCSCC1,0,0.20994431,13432 -140965,CCn1cc(C(=O)NCC(=O)OC)c2cc(OC)c(OC)cc2c1=O,0,0.14504169,17975 -140998,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.099577606,21032 -141007,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(F)c2)c1C,1,0.7392179,792 -141015,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(C)ccc1C,0,0.23375198,12000 -141024,COc1ccc(OC)c(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1,0,0.71915805,926 -141025,CC1(C)OC(C(N)=O)C(C(N)=O)O1,0,0.17829485,15656 -141037,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.30900532,8421 -141049,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1,0,0.08580382,21802 -141057,CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.39769587,5688 -141063,COCCNC(=O)c1csc2c1CCCC2,0,0.18362917,15255 -141087,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccccc1,0,0.15730238,17144 -141114,O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.10504176,20738 -141115,COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1,0,0.16297242,16745 -141118,Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1,0,0.47692657,3929 -141119,COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1,0,0.19948094,14107 -141122,Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)c(C)c1,0,0.48353896,3808 -141125,CCOC(=O)c1cn(CC(=O)Nc2ccc(C(C)C)cc2)nn1,0,0.17649302,15768 -141132,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1,0,0.3232824,7842 -141137,Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.23792885,11750 -141160,CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.069752924,22467 -141164,COCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.054246277,22850 -141183,CCCCOC(=O)C1CCCC(C(=O)OCCCC)N1,0,0.18801545,14921 -141190,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1,0,0.34420666,7124 -141197,COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCO,0,0.18442023,15196 -141207,CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)C1,0,0.32600257,7733 -141208,COc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.1963549,14311 -141210,COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)c(OC)cc3OC)n2)cc1,0,0.3316664,7540 -141216,COC(=O)c1ccc(C(=O)OC)nc1,0,0.18224987,15366 -141249,CCSc1nnc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)s1,0,0.1401609,18322 -141272,Nc1nc(CSc2nnnn2-c2ccc(F)c(Cl)c2)nc(N2CCOCC2)n1,0,0.45242918,4432 -141288,O=C(O)CN1CCN(Cc2ccccc2)C1=O,0,0.090995364,21528 -141293,CC(=O)NC1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O,0,0.13199243,18896 -141299,COc1ccc(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.100702584,20972 -141303,COc1ccc2c(c1)C1CC(C)(NC(=O)C1C(=O)c1ccccc1)O2,0,0.30235657,8707 -141309,O=c1c2ccccc2nc2n1CCCCC2,0,0.23964222,11656 -141323,Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCN(C)CC2)cc1,0,0.16667943,16458 -141325,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCOCC1,0,0.082548164,21958 -141327,COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1,0,0.2921324,9108 -141359,Cc1nc2sc(C(c3ccc(Br)cc3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.54365593,2822 -141383,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1,0,0.56669796,2491 -141384,O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccccc1F,0,0.15193559,17496 -141385,CC(=O)NC(CCS(C)(=O)=O)C(=O)N1CCc2ccccc21,0,0.10672791,20620 -141386,Cc1ccc(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)cc1,0,0.26385653,10425 -141457,CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N,1,0.63232976,1690 -141496,Cc1ccccc1CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.2865107,9349 -141512,O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cncc(Br)c1,1,0.8753558,109 -141518,COCCNC(=O)CSc1nc2ccccc2c2nc(C)nn12,0,0.14987612,17646 -141524,CCN(CC(F)(F)C(F)F)S(=O)(=O)c1ccc(NC(=O)OC)cc1,0,0.24471074,11354 -141545,COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC(C)C)c3C)C2)cc1OC,0,0.5411142,2863 -141549,CCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.13005778,19033 -141604,CN(C)/C=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.3807732,6080 -141618,CC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.3568447,6707 -141663,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(C)CC3)cc2s1,0,0.033817507,23065 -141692,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1,0,0.18388349,15236 -141704,O=C(NO)c1ccc(OC(F)F)cc1,0,0.187658,14946 -141714,COc1ccc(-c2noc(CCC(=O)N(C)c3cccc(C)c3)n2)cc1,0,0.37854818,6124 -141715,CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.05791632,22770 -141733,CN(C)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.24679103,11240 -141748,COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F,0,0.32852376,7653 -141750,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.10856412,20493 -141758,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(O)c(OC)c1,0,0.29789776,8874 -141768,O=c1n(-c2ccccc2)c(=O)n2n1CCC2,0,0.27061316,10093 -141776,CCN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C)c1,0,0.17179962,16100 -141777,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.24167971,11530 -141780,CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.26299006,10475 -141790,COc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1OC,0,0.107429296,20573 -141832,CC(C)CNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.51661396,3233 -141840,O=C1CSC(c2ccccn2)N1c1cccc(Cl)c1,0,0.20519303,13752 -141869,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.23092288,12173 -141892,C=COCCn1c(=N)n(CCC)c2ccccc21,0,0.29228872,9103 -141895,Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1C,0,0.4117037,5313 -141899,CCOC(=O)CCSCC(=O)Nc1cc(C)on1,0,0.07033186,22450 -141901,CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1,0,0.23764683,11778 -141907,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.1629828,16744 -141916,COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N,0,0.55468595,2653 -141924,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C,0,0.3281827,7666 -141935,CCCN1CCN(CCCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)CC1,0,0.14705023,17839 -141979,CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(C)CC1,0,0.45290634,4422 -141984,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c2cccnc12,0,0.2955833,8961 -141985,CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21,0,0.08581811,21801 -142005,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1,0,0.18815656,14914 -142012,COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)C2,0,0.45567003,4373 -142029,CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.23504461,11926 -142031,Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1,0,0.38384974,5996 -142032,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1,0,0.25028697,11063 -142044,O=C(CCn1c(=O)sc2ccccc21)Nc1ccon1,0,0.21856116,12917 -142048,COc1cccc(C=Nc2ccc3c(c2)OCCO3)c1O,0,0.64844877,1510 -142080,C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21,0,0.6595934,1405 -142093,Cc1ccc2c(c1)N(C(C)C(=O)NCCc1ccccc1)C(=O)CO2,0,0.12978701,19058 -142111,O=C(O)CCSCc1ccccc1F,0,0.09013228,21582 -142143,CSc1cccc(NC(=O)Cn2cccc2)c1,0,0.16223308,16793 -142145,Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,1,0.2514993,11004 -142147,CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.21955082,12852 -142156,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.3376093,7338 -142190,CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.16086687,16879 -142203,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.32765877,7679 -142224,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.13940606,18376 -142247,COc1ccc(CCNC(=O)c2nonc2N)cc1OC,0,0.1786744,15633 -142286,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)OCc1ccccc1,0,0.49470967,3597 -142306,CCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.2736348,9937 -142312,CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.19093923,14695 -142314,COc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1OC,0,0.11321299,20186 -142320,COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.11835641,19852 -142324,COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3752379,6200 -142353,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.15686667,17177 -142370,Cc1cc2cc(CNC(=O)CC(C)C)ccc2n1C,0,0.25980788,10631 -142449,Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1,0,0.5804869,2322 -142458,Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2nccs2)c1,0,0.15984572,16953 -142460,O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1O,0,0.5838177,2283 -142471,CC(C)CCN1CC(C(=O)NCc2ccc(F)cc2)CC1=O,0,0.14404269,18058 -142473,CCOc1cccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccccc3)S2)c1,0,0.18734728,14970 -142491,CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12,0,0.38163307,6055 -142494,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1sccc1C,0,0.4412749,4677 -142502,COc1ccccc1NC(=O)CS(=O)(=O)c1cccc2nsnc12,0,0.11030087,20386 -142505,COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.11374422,20156 -142519,O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCN(c2ccccc2)CC1,0,0.23602797,11864 -142533,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.24333133,11430 -142538,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN3CCOCC3)c2c1C,0,0.4970894,3560 -142542,COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20333125,13874 -142545,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.15410903,17358 -142568,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.4241187,5052 -142571,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cc1,1,0.73806554,801 -142573,CCOc1cc2c(C)cc(=O)oc2cc1Cl,0,0.58354145,2287 -142594,COc1cccc(-n2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.11522181,20065 -142617,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1,0,0.14233269,18171 -142631,COC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C,0,0.17262644,16021 -142672,COc1nnc(OC)c2ccccc12,0,0.2159559,13081 -142673,CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(N)=O,0,0.22157514,12731 -142674,CCCCN(C)C(=O)c1coc(=O)c2ccccc12,0,0.23725237,11793 -142680,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1,0,0.33242947,7518 -142751,COc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)on2)CC1,0,0.40800378,5389 -142753,C=CCNC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.23400861,11978 -142761,CCCCNC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21,0,0.08681255,21756 -142794,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1OCC,0,0.13131736,18951 -142802,CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12,0,0.11999372,19732 -142803,CCCCS(=O)(=O)NC1=NCN(CCO)CN1,0,0.1988049,14152 -142809,CCOC(=O)c1c(C)c(C(=O)N(C)C2CCCCC2)c(C)n1C,0,0.268587,10191 -142810,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1C,0,0.118765704,19828 -142852,COc1ccc(C)cc1C(=O)C1CC(C(=O)O)C(C)(C)C1C,0,0.23790213,11752 -142857,COc1ccc(OC)c(NC(=O)CC(Cc2ccccc2OC)C(=O)O)c1,0,0.14278379,18142 -142858,NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.07576492,22236 -142875,CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1,0,0.22565502,12487 -142878,CC1CC(C)CN(CCCNC(=O)C2CCC(=O)N2C2CCCC2)C1,0,0.081043325,22024 -142900,CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12,0,0.12131172,19647 -142909,CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2cccc(OC)c2)CC1,0,0.0563385,22798 -142912,CCOc1ccc(N2C(=O)CSC2c2ccncc2)cc1,0,0.24505271,11337 -142921,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2cccs2)on1,0,0.50331575,3456 -142941,Cn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21,0,0.10687681,20609 -142976,COc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)c1,0,0.29565424,8956 -142996,CC(NC(=O)c1noc2c1CCCC2)c1ccccc1,0,0.13567428,18628 -143002,C=CCOc1ccc(/C=N/n2cncn2)cc1OC,0,0.31295186,8249 -143013,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1,0,0.18842709,14896 -143052,Cc1n[nH]c(=O)c2cc3occc3n12,0,0.22082664,12774 -143066,CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.31234506,8264 -143069,COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2)cc1OC,0,0.1177587,19896 -143072,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1,0,0.22334981,12627 -143086,Cc1ccc(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)cc1,0,0.056453243,22795 -143094,CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1,0,0.13475482,18692 -143161,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C,0,0.5042993,3438 -143169,CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc1OC,0,0.34756023,7010 -143179,CC1(C)N=C(c2ccc(Cl)cc2)C(=O)N1,0,0.261077,10565 -143181,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.1652736,16570 -143186,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1,0,0.3121952,8273 -143197,CCc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.056105115,22806 -143200,CC(=O)c1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.20713116,13605 -143247,CCCOC(=O)NC(CC)COC(=O)Nc1cc(C)ccc1C,0,0.19447555,14456 -143256,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.16668563,16457 -143313,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.14927177,17691 -143317,COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.16454314,16627 -143321,CCOC(=O)N1CCC(NC(=O)CCc2nc(-c3ccccc3F)no2)CC1,0,0.050095774,22928 -143325,CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.16618037,16495 -143355,Cc1nc2sc(C(c3ccco3)N3CCC4(CC3)OCCO4)c(O)n2n1,0,0.5003305,3507 -143395,COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1,0,0.18105775,15449 -143411,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.19406788,14486 -143434,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1cccnc1,0,0.3701077,6318 -143445,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccccc3)C(C)C)ccc21,0,0.09822716,21112 -143451,COc1ccc(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.16083412,16882 -143477,COc1ccccc1-n1cnc2cc(C(=O)NCCCN3CCOCC3)ccc21,0,0.2501529,11070 -143491,Nc1cc(Cl)ccc1Oc1ccccc1,0,0.45098558,4452 -143500,C/C=C/C=[N+](\[O-])C(C)/C(=N/O)c1ccc(F)cc1,0,0.34050423,7239 -143507,Fc1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCO3)n2)cc1,0,0.51503754,3260 -143508,CCOC(=O)N1CCC(NC(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.083455585,21922 -143528,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.0996042,21030 -143548,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N,0,0.18875973,14863 -143550,O=C(CCn1cccc1)Nc1ccccc1F,0,0.12992735,19047 -143571,Cc1nc(N)[nH]c(=O)c1CCC(=O)OCC(C)C,0,0.14027317,18311 -143578,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.19719496,14256 -143584,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.24316357,11439 -143599,Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1,0,0.7722691,551 -143615,COc1ccc(-c2cc(C(=O)NCCc3ccccc3)no2)cc1OC,0,0.48208508,3833 -143616,O=c1cc(NCc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.2830179,9491 -143618,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.18729028,14975 -143625,Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.6570121,1428 -143647,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.35498303,6773 -143664,Cc1ccc(CN2C(=O)CCC2C(=O)NCC2CCCO2)cc1,0,0.09699542,21189 -143675,Cc1[nH]c(-c2ccco2)nc1C(=O)O,0,0.17549494,15837 -143676,CN(C)CCn1c(C(=O)O)cc2ccccc21,0,0.092681505,21435 -143711,N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1,0,0.5621951,2560 -143712,COc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC,0,0.37563148,6193 -143720,COC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.23354776,12016 -143737,Cn1c(SCc2nc3ccccc3n2CCO)nc2ccccc21,0,0.6753807,1260 -143739,COc1cccc(NC(=O)N2CCC(N3CCCCC3)CC2)c1,0,0.110787,20350 -143765,C=CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.1550147,17295 -143775,CCc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.113325775,20179 -143824,N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,0,0.8879644,83 -143837,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.18320788,15289 -143844,CCCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.3669185,6421 -143878,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccc2)C1=O,0,0.1185941,19839 -143881,CCCN1CCN(CCCNC(=O)CN2C(=O)COc3ccccc32)CC1,0,0.08778144,21714 -143905,CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.28428334,9436 -143925,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1,0,0.12609802,19315 -143939,CCCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.28527647,9399 -143949,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(C)cc1)C2,0,0.56404585,2526 -144006,Cc1cc(C)n2nc(SCC(=O)N3CCC4(CC3)OCCO4)nc2n1,0,0.066637486,22574 -144011,COC(=O)C1=C(NC(=O)c2cccc(OC)c2)CCS1,0,0.19631591,14316 -144020,CCOC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.19458568,14441 -144045,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1,0,0.54167557,2847 -144048,COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.28216147,9543 -144049,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.22232918,12695 -144054,CC(C)N1C(=O)CCC1C(=O)NCCc1ccccc1,0,0.09884053,21081 -144071,COc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.21599044,13079 -144108,CCOc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.21868715,12908 -144110,CC(C)OCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.08361924,21911 -144144,Cc1cc(NC(=O)c2cc(-c3ccco3)on2)nn1Cc1ccc(Cl)cc1,0,0.721752,907 -144146,Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1,0,0.1707392,16184 -144169,CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NCCC(C)C)CC3)c(=O)c2cc1OCC,0,0.13570374,18626 -144171,CCCCOc1cc(=O)[nH]c(=O)[nH]1,0,0.17159946,16114 -144178,CCOC(=O)N1CCC(C(N)=O)CC1,0,0.073822,22306 -144190,CCOC(=O)NC(=O)CSc1nc2ccc(OCC)cc2[nH]1,0,0.27242383,9998 -144195,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCC3CCCO3)CC2)c(C)o1,0,0.18254909,15343 -144200,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.2619109,10524 -144215,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.12777027,19217 -144229,CCC1Oc2ccccc2N(CC(=O)NCCN2C(C)CCCC2C)C1=O,0,0.08250828,21962 -144233,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)CC1,0,0.13718626,18528 -144236,CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)CC1,0,0.054396585,22845 -144252,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,0,0.41249633,5295 -144259,CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.3453095,7083 -144266,Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,0,0.16898471,16312 -144276,C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)N(CC(N)=O)c1ccccc12,0,0.24231662,11488 -144280,Cc1ccc2nc(C)cc(NCCO)c2c1,0,0.44709742,4543 -144295,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1,0,0.12632199,19301 -144299,CCOC(=O)CCn1c2nc(C)cc(C)c2c(=O)n1-c1ccccc1,0,0.16956821,16270 -144372,COc1ccccc1-n1nc(C(=O)O)c2ccccc2c1=O,0,0.11967461,19763 -144374,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccccn1,0,0.102994025,20846 -144386,CN(C)C(=O)c1ccc(COc2ccccc2Br)o1,0,0.2888128,9252 -144388,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1,0,0.24937978,11107 -144408,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.35020694,6904 -144446,CCCS(=O)(=O)N1CCC(C(=O)NCCCOC(C)C)CC1,0,0.14093927,18256 -144456,CC(=O)OC1CCC(OC(C)=O)c2c1n([O-])c(C)c(C)[n+]2=O,0,0.19954515,14103 -144479,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.11681341,19965 -144499,CCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2,0,0.23586477,11875 -144506,CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)C1c1ccc(OC)c(OC)c1,0,0.15168191,17521 -144511,CC(C)(C#N)NC(=O)c1ccco1,0,0.20525454,13746 -144518,CC(=O)C(C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F,1,0.12676658,19273 -144524,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.22416103,12576 -144536,O=C(NC1CCCCC1)c1cccnc1C(=O)O,0,0.084015064,21891 -144541,CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N,1,0.6386722,1617 -144591,Cc1ccc(S(=O)(=O)NCC(=O)NC2CCCC2)cc1,0,0.14465757,18003 -144596,CCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21,0,0.6982374,1083 -144606,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccc(OC)c3)c2N)cc1,0,0.18952203,14813 -144608,CCc1n[nH]c(=O)c2cc3occc3n12,0,0.22527605,12514 -144610,O=C1NC(=O)C2(CCC(C(=O)O)C2)N1,0,0.17419347,15918 -144615,COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)on2)cc1,0,0.36661536,6431 -144648,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NCc2ccco2)C1,0,0.28653345,9348 -144651,COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC,0,0.6164266,1876 -144655,CCCN(CCC)CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.23627634,11847 -144667,COc1cccc(NC(=O)Nc2cccs2)c1,0,0.29581264,8948 -144669,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC,0,0.27705976,9772 -144670,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1,0,0.21568128,13100 -144686,C[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.2406581,11600 -144708,COc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.16205887,16803 -144713,COCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.19291951,14557 -144725,CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12,0,0.71412706,958 -144764,O=S(=O)(NCCOCC(F)(F)F)c1ccc2oc3ccccc3c2c1,0,0.37052214,6312 -144798,Cc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2c1,0,0.3049329,8593 -144813,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1nccs1,0,0.2366902,11822 -144831,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1,0,0.18384251,15240 -144852,CCCCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.39188373,5815 -144868,O=C1NC2(CCCCC2)N=C1c1ccccc1,0,0.29695913,8902 -144872,CCOC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1,0,0.21368383,13220 -144874,CCc1cccc(NC(=O)Nc2cccs2)c1,0,0.3318824,7533 -144875,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.12600893,19321 -144876,COc1ccc(C2NC(C(=O)O)CS2)cc1COCC(F)(F)F,0,0.16306956,16735 -144880,CC1=C(c2ccc(C)cc2)S(=O)(=O)N(CC(=O)O)C1=O,0,0.15172365,17518 -144884,Cc1cc(C)c(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1C,0,0.4385997,4733 -144887,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.09363894,21384 -144888,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.09307664,21418 -144896,CC(C)(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.3302797,7594 -144907,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,1,0.80670506,350 -144928,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)C(C)(C)C)CC1,0,0.19985127,14081 -144952,Nc1ccc(-n2nncc2-c2ccco2)cc1,0,0.36696523,6420 -144986,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.1458319,17922 -144992,CCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.34114793,7215 -145038,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.11880011,19821 -145039,Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O,0,0.10188607,20902 -145056,C/C(N)=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.2460913,11279 -145059,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1,0,0.35729697,6692 -145066,CCS(=O)(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.25559416,10810 -145072,CC(=O)Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.164275,16647 -145088,COC(=O)c1ccccc1NC(=O)c1cncc(Br)c1,0,0.2779579,9732 -145104,COc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1,0,0.34439382,7119 -145113,CC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2C1c1ccc(N(C)C)cc1,0,0.61617506,1878 -145129,CCCCN(CC)CCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.063218094,22679 -145193,Cn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.23210132,12105 -145216,CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC,0,0.10629833,20662 -145228,CCOC(=O)Cc1c[nH]c2ccccc12,0,0.23258397,12078 -145243,CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccs2)c1C,0,0.34776878,7000 -145263,O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,0,0.3527635,6836 -145265,O=C(c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1469087,17850 -145278,Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc21,0,0.38609916,5945 -145312,COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,1,0.57719594,2364 -145335,COc1ccc(C(=O)c2ccc(N(C)C)cc2)c(OC)c1,1,0.32477722,7781 -145343,Cc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)o1,0,0.18609816,15055 -145374,CCOC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(CC)C(=O)N2)cc1,0,0.15987605,16951 -145381,Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1,0,0.14734016,17828 -145383,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cccc(OC)c2)C1=O,0,0.19666983,14296 -145394,O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O,0,0.48520452,3774 -145399,CCc1c(C)c2c(C)[nH]nc2oc1=O,0,0.35725015,6694 -145444,COc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.09859439,21097 -145455,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.1455138,17939 -145465,O=C(O)CCNc1nc(-c2ccccc2)nc2ccccc12,0,0.3561381,6730 -145471,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1,0,0.06442499,22637 -145505,CCC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.23878607,11705 -145513,CC1CC(=O)Nc2ccccc2S1(=O)=O,0,0.19374609,14513 -145518,COc1ccccc1-n1c(N)c(C(N)=O)sc1=S,0,0.32329726,7840 -145543,COc1ccc(-c2cc(C(=O)NC(C)C)no2)cc1,0,0.35246778,6841 -145566,CCN(CC)CCNC(=O)c1ccccn1,0,0.18585612,15073 -145568,COc1ccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)cc1OC,0,0.5468206,2777 -145595,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.10238713,20874 -145599,Cc1cc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2cc1C,0,0.20077462,14032 -145639,COCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.07568073,22241 -145641,O=C(c1ccc(COc2ccc(F)cc2)o1)n1cccn1,0,0.26697144,10265 -145651,COC(=O)c1cn(NC(=O)C2CCCCC2)c(=O)c2ccccc12,0,0.21326278,13253 -145657,O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.19194248,14625 -145661,Cc1nn(C(C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3occc3n12,0,0.15427488,17346 -145696,COc1cc(-c2nc(Cc3c(F)cccc3Cl)no2)cc(OC)c1OC,0,0.47907066,3885 -145706,Cc1cccc(C)c1NC(=O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1,0,0.18547474,15106 -145716,CC(C)CCNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.10877637,20479 -145718,CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1,0,0.12651893,19287 -145729,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc21,0,0.2346364,11949 -145734,COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)c(OC)c1,0,0.4920561,3647 -145737,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.14928031,17690 -145744,CCCNC(=O)Cn1cnc2sc(C(=O)NCCN(CC)CC)c(C)c2c1=O,0,0.12278485,19538 -145758,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)c1,0,0.050854772,22912 -145762,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1,0,0.18242162,15356 -145774,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.15085918,17584 -145806,CC(=O)N1CCc2cc(S(=O)(=O)NCCN3CCC(C)CC3)ccc21,0,0.28963494,9215 -145835,CCn1c(=O)n(CC(=O)N(C)Cc2ccccc2)c(=O)c2ccccc21,0,0.22324301,12636 -145848,CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.23733695,11791 -145863,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.19979359,14083 -145881,COc1cccc(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1,0,0.15389651,17372 -145885,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1,0,0.5370305,2915 -145896,CC(=O)Nc1nc(C)c(S(N)(=O)=O)s1,0,0.2356127,11895 -145928,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1OC,0,0.30988085,8387 -145964,Cc1cc(=O)oc(C)c1C(=O)NCc1c(F)cc(F)cc1F,0,0.22952248,12264 -145988,CCOC(=O)C1CCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1,0,0.116778225,19968 -146013,CSc1nsc(SC)c1C(=O)OCC(F)(F)F,0,0.2606703,10591 -146015,COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.17974952,15544 -146024,CC(=O)NCCc1csc(-c2ccccc2)n1,1,0.18040141,15492 -146037,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.21953918,12853 -146067,Cc1ccc(N2C(N)=NC(N)=NC2(C)C)c(C)c1,0,0.42323786,5070 -146068,COc1ccc(-c2nc(C3CCCCC3)no2)cc1OC,0,0.18486491,15154 -146078,COC(=O)CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.18257084,15339 -146092,Cc1cc(C(=O)O)c(S(C)(=O)=O)s1,0,0.1338366,18778 -146100,CN(CCc1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.17134187,16132 -146152,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C,0,0.43226844,4874 -146168,CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.19233935,14597 -146178,COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1,0,0.14061323,18282 -146179,CC(C)CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.36354262,6508 -146181,Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12,0,0.74224424,772 -146189,Cc1ccc(NC(=O)CCn2nc(C)cc2C)c(C)c1,0,0.19602123,14343 -146191,COC(=O)C1=C(C)Nc2nnnn2C1c1cccs1,0,0.16707031,16436 -146195,COC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N,0,0.17130065,16134 -146207,CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nnc(C)s1)C(F)(F)F,0,0.12874377,19141 -146211,CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)noc1C,0,0.45720994,4339 -146214,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.19848432,14167 -146218,COc1ccccc1-c1cc(C(=O)NC(C)c2ccccc2)no1,0,0.45880225,4299 -146219,Cc1nn(C)cc1CNC(=O)CCC(=O)O,0,0.055522468,22817 -146241,Cc1c(NC(=O)c2cc(C(C)C)on2)c(=O)n(-c2ccccc2)n1C,0,0.20345643,13868 -146267,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11225235,20255 -146302,O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCc2ccccc2C1,0,0.14002635,18329 -146315,Cc1cccn2cc(CNC(=O)C3CCCCC3)nc12,0,0.20512478,13757 -146316,Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2,0,0.19532086,14392 -146322,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1,0,0.37131402,6290 -146330,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.12580486,19335 -146331,O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)N1CCCc2ccccc21,0,0.43780306,4751 -146342,CCOC(=O)c1nnsc1NC(C)=O,0,0.1733925,15971 -146348,CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C,0,0.50943214,3347 -146416,CCOC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12,0,0.4320715,4879 -146421,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.2411075,11566 -146431,CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN(C)Cc1ccccc1,0,0.5457124,2799 -146436,CN(C)C=NCCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18482023,15159 -146456,CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.35825917,6669 -146499,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc2CC1C,0,0.2517802,10990 -146500,Cc1nc(CCNC(=O)c2ccccc2)cs1,0,0.09532672,21287 -146528,CCOC(=O)C1(C(F)(F)F)N=C(N(C)C)OC(N(C)C)=N1,0,0.20005834,14069 -146529,Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1,0,0.42406616,5054 -146536,COc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1OC,0,0.11403234,20143 -146540,CCCN1CCC2(CC1)NC(CO)(CO)CO2,0,0.27766046,9745 -146550,O=C(CCn1cccc1)NCc1ccc(Cl)cc1,0,0.20395844,13824 -146576,Cn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.2761102,9819 -146579,CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21,0,0.41911882,5168 -146587,CCOCc1cc(C)[nH]c(=O)c1C#N,0,0.21029827,13412 -146597,CC(Oc1ccccc1Br)C(=O)N1CCc2ccccc21,0,0.32810992,7669 -146610,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21,0,0.15702589,17164 -146621,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2cccc(O)c2)on1,0,0.46632776,4146 -146636,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.27788943,9735 -146641,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1,0,0.18809609,14916 -146651,FC(F)(F)c1cccc(NCc2cn3cccnc3n2)c1,0,0.14019853,18316 -146654,CN(Cc1ccccc1)C(=O)CNC(=O)Cn1cnc2ccccc2c1=O,0,0.1132803,20180 -146658,Cc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1,0,0.40886754,5374 -146661,CC(=O)C1C(c2cccc(F)c2)NC(=O)NC1(O)C(F)(F)F,0,0.15199462,17490 -146663,CCOc1ccccc1-n1cnc2cc(C(=O)NCc3ccco3)ccc21,0,0.4856568,3763 -146677,CCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.18882039,14861 -146681,CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.13088475,18979 -146688,CC(NC(=O)c1cnc2n(c1=O)CCS2)c1ccccc1,0,0.1473156,17829 -146706,Cc1ccc(C(C#N)N2CCOCC2)cc1,0,0.24066286,11599 -146708,COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.08831473,21681 -146723,COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1ccc(C)c(C)c1,0,0.484078,3797 -146739,Clc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.5960612,2133 -146744,CC(=O)CC(C)=NCCN=C(C)CC(C)=O,0,0.16993974,16247 -146759,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.34802684,6988 -146766,N#Cc1ccccc1CSc1nc2ncc(Br)cc2[nH]1,0,0.58149546,2308 -146782,COc1cccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.25585505,10799 -146816,CCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N1Cc1ccc(C)cc1,0,0.32546434,7756 -146825,CCc1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.13687812,18550 -146829,CCOC(=O)c1cc2c(=O)[nH]ccc2nc1C,0,0.32250047,7885 -146852,O=C(O)C(Cc1ccccc1)n1cccc1,0,0.22797623,12358 -146857,O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1cccnc1,0,0.20637059,13653 -146887,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1F,0,0.1152677,20062 -146899,CCOC(=O)CCn1nnc(N)n1,0,0.13078173,18984 -146910,COc1ccc2cc(C(=O)NCc3ccco3)c(=Nc3ccc(C(=O)O)cc3)oc2c1,0,0.63039017,1708 -146913,O=C(NCc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,0,0.48242775,3826 -146948,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.056263067,22802 -146949,CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1=NCCS1,0,0.16859129,16342 -146966,CC1CCN(c2nnc(N)s2)CC1,0,0.1622823,16788 -146976,COc1cccc(Oc2nnnn2-c2ccccc2)c1,0,0.33271793,7504 -146987,CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2,1,0.28648153,9352 -146998,COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1,0,0.13966207,18351 -147003,CCc1nc(C)ccc1OCC(=O)O,0,0.12431133,19434 -147012,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1,0,0.3475942,7009 -147017,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.15298553,17422 -147035,CCOCCCNCc1cccc(OC)c1,0,0.26409516,10420 -147077,Cc1[nH]c2ccccc2c1C1=CCNCC1,0,0.5357326,2934 -147100,CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.49547607,3589 -147107,Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)no1,0,0.13392474,18771 -147108,CCCCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O,0,0.08448333,21870 -147124,COc1ccc(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)cc1,0,0.3325627,7513 -147127,O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCC1,0,0.09309228,21416 -147194,COc1ccccc1-n1cnc2cc(C(=O)NCc3ccco3)ccc21,0,0.45862308,4306 -147201,CCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O,0,0.18313791,15295 -147203,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.2518826,10981 -147217,OCc1n[nH]c(CO)n1,0,0.18822603,14910 -147241,C=CCSc1ncccc1C(=O)O,0,0.09802842,21125 -147274,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.22014448,12820 -147277,COCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.06959094,22474 -147306,Cc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3)cn12,0,0.41076627,5334 -147319,CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1,0,0.08191946,21986 -147350,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1ccc(OC)c(O)c1)N(C)C2=O,0,0.3298316,7611 -147355,O=S(=O)(c1ccc(F)cc1)N1CCCC(CO)C1,0,0.15204066,17482 -147364,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCC1CCCO1,0,0.08953774,21613 -147367,CCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1,0,0.27676997,9786 -147424,CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c2ccccc21,0,0.3231362,7848 -147432,CN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.16575989,16530 -147464,CC1(C)CN=C(Nc2ccccc2C(F)(F)F)S1,0,0.2885596,9266 -147466,O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccco1,0,0.25763106,10724 -147468,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(C2CC2)on1,0,0.47368282,3993 -147505,Cc1nc2sc(C(c3cccc(F)c3)N3CCC(O)CC3)c(O)n2n1,0,0.4805323,3864 -147510,COc1ccc(NC(=O)NCc2cccn2C)c(OC)c1,0,0.10811415,20529 -147520,CS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.1539892,17366 -147532,Cc1ccccc1NC(=O)CC1SC(=NC2CCCCC2)NC1=O,0,0.1644314,16639 -147542,O=C(NCCCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.18727008,14977 -147550,COc1cccc(C2=NOC(C(=O)NCc3ccccc3)C2)c1,1,0.6375379,1627 -147573,COC(=O)c1cc(=O)nc2sc(-c3ccccc3)nn12,0,0.284955,9413 -147589,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O,0,0.36914974,6353 -147608,CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1,0,0.19357157,14518 -147619,O=C(O)[C@@H](S)[C@H](S)C(=O)O,0,0.18644987,15021 -147622,COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.4041562,5496 -147629,O=P(O)(O)OP(=O)(O)O,0,0.24423413,11378 -147636,O=C(O)[C@@H]1CCCN1,0,0.15102418,17572 -147687,CCC(C)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC,0,0.15556553,17267 -147714,COc1ccc(Br)cc1S(=O)(=O)n1ccnc1C,0,0.25176054,10991 -147743,CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.13416529,18736 -147776,CCCOc1ccc(OCCSc2ncccn2)cc1,0,0.28970075,9204 -147792,NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.11042512,20381 -147807,CCCN1C(=O)C(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C(C(=O)OC)=C1C,0,0.25867376,10679 -147830,CSc1nc(-c2ccco2)nn1S(C)(=O)=O,0,0.13439026,18720 -147842,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1,0,0.23303832,12055 -147848,CC(=O)Nc1nc(COc2ccccc2)cs1,0,0.27471998,9887 -147857,C=CCSc1nnc(NC(=O)CSc2nc(CCC)cc(=O)[nH]2)s1,0,0.12288182,19534 -147866,CCCOc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.22970384,12248 -147870,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1,0,0.35971233,6618 -147895,O=C(O)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.16375339,16682 -147911,COc1ccc(-c2nc3ccccc3s2)cc1O,0,0.7643169,624 -147913,NC(=O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1,0,0.12582786,19334 -147959,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1,0,0.14213096,18186 -147964,COCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2,0,0.30501434,8589 -147988,COc1ccc(OC)c(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1,0,0.10419512,20776 -147989,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.10834801,20509 -147990,Cc1oc(C(=O)O)cc1COc1ccccc1Cl,0,0.21203154,13321 -148017,CCCCn1nnc(NC(=O)c2ccco2)n1,0,0.13558197,18635 -148026,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccco1,0,0.14086112,18259 -148040,Cc1cc(-c2cccnc2)c(C#N)c(SCC#N)n1,0,0.5996366,2089 -148056,CC(Oc1ccccc1)C(=O)Nc1cccnc1,0,0.14736408,17822 -148075,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCC1CCCC1,0,0.23050627,12195 -148095,O=C(c1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.29545444,8972 -148098,Cn1cnc2c1c(=O)n(Cc1c(Cl)cccc1Cl)c(=O)n2C,0,0.3554798,6754 -148128,Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.29065928,9164 -148255,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1,0,0.18355909,15262 -148262,CCCn1c(SCC(=O)O)nc2ccccc21,0,0.16983782,16251 -148270,C=CCNC(=O)CCCOc1cc(C)ccc1C,0,0.18370613,15251 -148283,COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC,0,0.81957537,291 -148317,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)cc1C,0,0.17013185,16226 -148322,CCOc1cc(Br)c(C(=O)O)cc1OCC,0,0.1649716,16589 -148338,N#Cc1nc(COc2ccccc2)oc1N1CCOCC1,0,0.19505873,14408 -148346,Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1,0,0.31723884,8075 -148348,CCN(CC)c1ccc2oc(=O)c(C)nc2c1,0,0.5587868,2604 -148357,Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Cl,0,0.1864297,15024 -148381,CCN1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1,0,0.14550355,17941 -148396,CCc1sc(C(=O)Nc2ccsc2C(=O)OC)cc1Br,0,0.38302037,6018 -148402,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C,0,0.16709745,16434 -148408,COCc1cc(C)nc(NC2CCCCC2)c1C#N,0,0.40784258,5393 -148414,COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.3233137,7837 -148416,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O,0,0.094156325,21358 -148422,Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1,0,0.21478276,13152 -148446,O=C(NCc1cccs1)c1ccc(Cl)s1,0,0.26078382,10582 -148473,CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1,0,0.28503472,9411 -148481,O=C(O)C1CCCN1C(=O)Nc1ccccc1,0,0.12747867,19234 -148484,CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O,0,0.14674824,17864 -148497,CC(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21,0,0.3467324,7039 -148519,COc1ccc2[nH]c(O)c(NC(C)=O)c2c1,0,0.30775666,8477 -148522,CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O,0,0.24590452,11292 -148541,CCCc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2296905,12249 -148555,CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12,0,0.60000354,2080 -148562,O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccccc1)c1ccccc1,0,0.2344563,11954 -148563,CCOc1ccc2c(C)c(C(=O)O)oc2c1OCC,0,0.28841078,9273 -148601,COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1,0,0.14535017,17954 -148617,N#C/C(=C\c1ccc[nH]1)S(=O)(=O)c1ccccc1,0,0.44961947,4481 -148620,COC(=O)C(C#N)C(c1cccnc1)c1c(C)[nH][nH]c1=O,0,0.21104552,13365 -148647,COc1ccc(CNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.235326,11914 -148661,Cn1nnnc1NCc1c(F)cccc1Cl,0,0.18162104,15416 -148669,Cc1ccc(C(=O)Nc2cnc3sc(C)nn3c2=O)cc1,0,0.17219703,16063 -148671,COC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.29472524,9007 -148672,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O,0,0.18189457,15395 -148696,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(CC)CC,0,0.23357454,12015 -148704,Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1,0,0.5804485,2323 -148723,Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1,0,0.3144133,8188 -148729,Cc1nc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2[nH]1,0,0.3603793,6603 -148754,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)o1,0,0.17978206,15539 -148757,CCOC(=O)C1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.08211536,21972 -148759,CCc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1,0,0.30096802,8755 -148760,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1,0,0.11699439,19947 -148773,Cc1cc(Cl)c(S(=O)(=O)NCc2ccncc2)cc1OCC(N)=O,0,0.0914721,21498 -148789,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.22109552,12756 -148802,O=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1,0,0.141963,18199 -148832,CCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1,0,0.18680483,15001 -148848,CN(c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O,0,0.34849408,6972 -148853,CC(=O)Nc1c(C#N)c(C(C)(C)C)cn1C,0,0.20133743,14000 -148869,O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12505192,19387 -148881,Cc1cc(C(F)(F)F)nc(SCC(=O)NC2=NC(=O)C(C)S2)n1,0,0.2851615,9404 -148892,COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.19253369,14584 -148903,CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1,0,0.13237096,18874 -148946,CC(=O)c1cccc(NC(=O)N2CCc3ccccc3C2)c1,0,0.16053101,16905 -148954,CCN(CC)C(=O)c1cccc(-c2ccc(OC)cc2)c1,0,0.27390373,9925 -148965,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.29216143,9106 -148968,CCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.30132717,8741 -148985,CCOC(=O)c1c(C)n(CCOC)c2ccc(O)cc12,0,0.3722637,6266 -149009,COC(=O)COc1cccc(NC(=O)c2cccs2)c1,0,0.20366837,13852 -149019,CSc1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3,0,0.51011914,3339 -149022,Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1,0,0.72715026,862 -149026,Cc1cccc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1,0,0.27127528,10060 -149027,CCNc1nc(OC)nc(SCC(N)=O)n1,0,0.15051211,17603 -149061,CCn1c(-c2ccco2)nc2ccccc21,0,0.33304036,7493 -149066,N#Cc1c(N)sc2c1CCCCCC2,0,0.3985487,5665 -149068,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.34722134,7023 -149079,O=C(O)C1CC(=O)N(Cc2ccccc2)C1,0,0.119123824,19799 -149101,O=C(NCc1ccccn1)c1ccc(Br)s1,0,0.15380807,17377 -149124,CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2,0,0.11977658,19749 -149127,COc1ccccc1Nc1nc(N)nc(CN2CCCCCC2)n1,0,0.43201303,4881 -149135,COC(=O)c1ccccc1N(C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.24075975,11589 -149151,NC(=O)Cc1c[nH]c2cccc(O)c12,0,0.19040363,14736 -149152,O=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,0,0.31381115,8217 -149158,Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Cl)c1,0,0.487289,3735 -149162,COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1,0,0.59975636,2086 -149163,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12,0,0.2676182,10236 -149168,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2)CC1,0,0.20320089,13885 -149171,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.065139435,22617 -149179,COc1ccc2nc(C)cc(N3CCOCC3)c2c1,0,0.5349986,2945 -149181,CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.28955916,9221 -149264,Cc1nc(-c2ccccc2)sc1C(N)=O,0,0.36257097,6532 -149270,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1,0,0.26660576,10277 -149288,CCc1ccc(CCC(=O)Nc2nnc(CC)s2)o1,0,0.23388767,11986 -149291,CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2,0,0.5302266,3014 -149293,Cc1cc(N(CC(=O)O)S(C)(=O)=O)ccc1Br,0,0.15951793,16986 -149306,CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccccc1,0,0.22821526,12339 -149320,CC(NC(=O)c1ccccc1)C(=O)NC1=NCCS1,0,0.13016708,19023 -149345,CC(=O)c1cc(OC(=O)c2ccncc2)ccc1OC(=O)c1ccncc1,0,0.34259403,7176 -149352,O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1,0,0.32044658,7958 -149357,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.11505137,20074 -149361,CNS(=O)(=O)c1cc(OC)ccc1OC,0,0.2078066,13561 -149378,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2)CC1,0,0.108014554,20535 -149388,CCOC(=O)c1cc(C)sc1NC(=O)C1CCC1,0,0.3025968,8701 -149403,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1,0,0.12765524,19222 -149409,CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1OC,0,0.3448265,7104 -149413,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.05062852,22916 -149437,COc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.2492677,11111 -149443,CCOC(=O)c1cnc(-c2cccc(OC)c2)[nH]c1=O,0,0.25853914,10686 -149466,CCOC(=O)CNc1ccc2c(c1)OCO2,0,0.20577703,13705 -149493,Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1,0,0.2777214,9742 -149497,Cc1ccc(OCCn2nc3ccccc3n2)c(C)c1,0,0.4767134,3935 -149511,O=C1C2C3C=CC(C3)C2C(=O)N1CCCO,0,0.1662052,16494 -149527,CCOc1ccc(C(=O)N2CCCCCC2)cc1,0,0.17577066,15820 -149548,COc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.16537294,16563 -149558,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.31369627,8224 -149563,COc1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1,0,0.13647573,18578 -149578,Cc1c(N(C)C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.21127574,13356 -149583,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.18517174,15131 -149605,O=c1[nH]c(=O)n(C2CCCO2)cc1Br,0,0.15032007,17621 -149623,CCOC(=O)C1CCCN(Cc2c(F)cccc2Cl)C1,0,0.1795256,15560 -149641,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1ccco1,0,0.42018825,5137 -149676,O=C(O)CCC(=O)NCC1OCCc2ccccc21,0,0.0722928,22375 -149681,CCNc1nc(N)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1,0,0.43782783,4748 -149686,C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O,0,0.4919673,3651 -149687,C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1,0,0.103881344,20793 -149709,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.100934535,20957 -149729,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.12561093,19352 -149738,CCn1ncc(Cl)c1C(=O)NC(C)c1ccccc1,0,0.5305557,3007 -149765,O=C(COc1cccc(C(F)(F)F)c1)NCCCN1CCCC1=O,0,0.07027812,22455 -149770,CCOC(=O)c1c(C)[nH]c2ccc(O)cc12,0,0.4437397,4618 -149778,CCOC(=O)Cc1csc(NC(=O)c2csc3c2CCCC3)n1,0,0.21179475,13335 -149781,CCCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1,0,0.17981856,15537 -149814,CC(C)CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.3137878,8219 -149829,Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)n1,0,0.14043576,18298 -149831,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.09486495,21313 -149889,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2cc(C)ccc2C)cc1,0,0.32732943,7689 -149922,CCOC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.063344754,22669 -149925,CCC1CCCCN1C(=O)C1CC(c2cc(Cl)c(OC)cc2OC)=NO1,0,0.48036927,3869 -149927,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.21173565,13338 -149938,COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.2647825,10384 -149945,C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OC,0,0.23876715,11707 -149955,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(C)=O,0,0.25099018,11030 -149964,COC(=O)CNC(=O)Cc1c(F)cccc1Cl,0,0.14640199,17889 -149965,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.14271986,18148 -149967,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1N,0,0.47998613,3876 -149969,O=C(CSc1nnc(Cc2ccccc2)o1)NC1CCCCC1,0,0.12248306,19568 -149981,COc1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1,0,0.35904253,6640 -149989,CCOc1ccc(Oc2nc(NCC(C)C)nc(N(C)C)n2)nn1,0,0.32829064,7661 -149995,COc1ccc(OC)c(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(C)(=O)=O)c1,0,0.14133047,18238 -150026,COc1ccc(NC(=O)CSc2[nH]c(=O)cc(C)c2C#N)cc1OC,0,0.27942568,9668 -150032,Cc1ccccc1Cn1ccc(NC(=O)c2nc3ncccn3n2)n1,0,0.20318484,13888 -150036,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O,0,0.052398052,22887 -150046,Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1,0,0.6221118,1802 -150066,CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14908569,17703 -150067,COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1,0,0.44066268,4688 -150071,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.24361329,11415 -150089,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1OC,0,0.4306874,4909 -150093,CCOc1ccccc1OCCn1nnc2ccccc21,0,0.30102822,8752 -150102,CCOCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.16522321,16573 -150138,C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.07911515,22102 -150141,CCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.078922056,22107 -150161,CCN1CCN(Cc2c(C)[nH]c3ccc(C(=O)OC)cc3c2=O)CC1,0,0.32160255,7917 -150190,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1,0,0.07104876,22425 -150194,CC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O,0,0.16718908,16428 -150204,O=C(CN1CCN(c2ccccc2)CC1)Nc1nccs1,0,0.13012305,19026 -150235,Cc1nnc(SCC(=O)Nc2nsc(-c3ccccc3)n2)s1,0,0.1844131,15197 -150237,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1,0,0.15529798,17282 -150239,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccc(N)cc1,0,0.26519117,10356 -150267,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2,0,0.75147283,709 -150289,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1,0,0.4272601,4978 -150298,CC(=O)c1c(C)nc2ccccc2c1N,0,0.5850681,2269 -150315,CCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1,0,0.33097154,7564 -150316,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09433588,21350 -150324,Cc1nn(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(=O)c2ccccc12,0,0.17880976,15627 -150351,COc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.25889212,10668 -150352,CN(c1ccccc1C(=O)Nc1cccnc1)S(C)(=O)=O,0,0.17853336,15639 -150355,CCO/C=N/c1c(C#N)c2c(c(=S)n1C)COC(C)(C)C2,0,0.5908772,2199 -150370,CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.38176385,6049 -150377,CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCO2,0,0.08639319,21783 -150393,COC(=O)Nc1nnc(SCc2ccc(C)cc2)s1,0,0.23505239,11925 -150405,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.068009496,22522 -150406,N#Cc1ccccc1NC(=O)CSc1nccn1CCc1ccccc1,0,0.12365592,19488 -150439,CCCCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.2305387,12191 -150441,COCC(=O)N1CCCc2ccccc21,0,0.15459934,17319 -150454,CCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.42382735,5058 -150468,CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.49919608,3524 -150471,CCOc1ccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1,0,0.2733348,9950 -150482,CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1,0,0.20443481,13800 -150484,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCN(C)CC2)cc1,0,0.41827145,5182 -150487,COC(=O)Cc1c(C)nc2nc(Cc3ccccc3)[nH]n2c1=O,0,0.18760493,14952 -150497,COC(=O)c1ccccc1NC(=O)NCc1cccnc1,0,0.13255279,18861 -150500,Cc1ccc(-n2ncc3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)c(C)c1,0,0.7847498,478 -150510,Cc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.18698537,14992 -150513,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC,0,0.08065073,22048 -150577,Cc1ccc2c(C)nc(Nc3ncc4c(n3)CCCC4=O)nc2c1,0,0.67283607,1276 -150582,CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1O,0,0.21274373,13278 -150591,CCS(=O)(=O)CCSc1nc(C)cc(C)c1C#N,0,0.32426813,7802 -150623,N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1,0,0.29366323,9056 -150633,COc1ccc(-c2ncc3ccccn23)cc1,0,0.4035767,5517 -150636,O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1,0,0.20679052,13627 -150641,COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1,0,0.20805448,13546 -150652,COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)ccc1Cl,0,0.35765868,6681 -150657,COc1cc(C)nc(NCc2ccccc2)n1,0,0.30353826,8664 -150663,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1Br,0,0.24436072,11369 -150699,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)c1,0,0.2947684,9003 -150709,Cc1nnc(NCCc2ccccc2)n(N)c1=O,0,0.14425261,18042 -150716,CC(NC(=O)c1cccnc1)c1ccc2c(c1)OCO2,0,0.15578982,17249 -150717,OCCN(Cc1ccccc1)Cc1cccc(F)c1,0,0.32505706,7765 -150724,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07140467,22414 -150738,CCOc1ccc(OCc2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.24977611,11085 -150763,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2F)cc1,0,0.13726343,18523 -150778,COCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.12035872,19709 -150779,Cc1cccc2nc(CNc3ccc(F)cc3)cn12,0,0.40464702,5479 -150788,CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC,0,0.20765468,13568 -150800,Cc1cccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1,0,0.20234257,13946 -150809,COc1cc(C)c(S(=O)(=O)Nc2ccccc2F)cc1C,0,0.39282086,5796 -150813,COc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.4073087,5409 -150824,COc1ccc(Nc2nc(N)nc(C(F)(F)F)n2)c(OC)c1,0,0.5578528,2610 -150827,Cc1cc(-c2ccccc2)nc2cc(C(N)=O)nn12,0,0.3288519,7644 -150840,Cc1ccc(OCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.15953252,16982 -150848,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1OC,0,0.2470529,11228 -150857,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(OC)cc3)cc2n1,0,0.16629599,16482 -150863,COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,0,0.16729884,16422 -150873,CCNS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.3183986,8030 -150888,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.14756791,17811 -150952,CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.4441552,4609 -150953,O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.10333186,20823 -150955,N#CCCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.19799341,14200 -150962,Fc1cccc(CN2CCCCCCC2)c1,0,0.20703621,13612 -150974,COc1cc(NC(=O)Cc2cccs2)cc(OC)c1,0,0.23489742,11938 -150975,CCOC(=O)c1cc(NC(=O)c2cnccn2)cc(C(=O)OCC)c1,0,0.23545267,11905 -150987,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.11775523,19897 -151003,CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)on3)cc2C1=O,0,0.2813551,9590 -151013,c1csc(-c2cnc3ccccc3n2)c1,0,0.4593125,4287 -151037,CCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1,0,0.51225454,3305 -151081,COc1ccc(-c2cn[nH]c2N)c(OC)c1,0,0.4013906,5573 -151131,C=CCC(CC=C)(C(=O)O)c1ccccc1,0,0.28317857,9477 -151132,COc1ccc(C(=O)NCC2OCCc3ccccc32)c(O)c1,0,0.28925216,9236 -151140,CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O,0,0.3319391,7532 -151148,O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1,0,0.5680987,2477 -151157,O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1,0,0.5169998,3218 -151177,Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1,0,0.2736739,9934 -151184,CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.2475406,11192 -151189,COc1cccc(-c2nn(-c3ccccc3)cc2CO)c1,0,0.43547684,4807 -151224,O=C(CC1CCCCC1)NCc1ccccn1,0,0.1172431,19930 -151258,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,0,0.15051721,17601 -151264,C#CC(CC)(CC)NC(=O)c1c(C)noc1C,0,0.15785453,17114 -151274,COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1,0,0.25213864,10968 -151334,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)o1,0,0.40388688,5507 -151338,CCN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.19314814,14543 -151360,CSc1ccccc1NC(=O)c1cnccn1,0,0.191374,14662 -151381,C=C(C)CSc1nnc(-c2ccccc2)n1N,0,0.1790575,15602 -151384,CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC,0,0.18272668,15330 -151394,CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1,0,0.5170376,3216 -151423,O=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1,0,0.14769956,17799 -151434,COc1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1OC,0,0.19020401,14755 -151436,CN=C1SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C,0,0.26168916,10538 -151437,COCc1nnc(NC(=O)c2ccco2)s1,0,0.17697512,15727 -151444,COc1cc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc(OC)c1,0,0.52782905,3052 -151492,CC1=C(C(=O)OC(C)C)C(c2cccs2)N2C(=O)CCSC2=N1,0,0.24661419,11249 -151511,COCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.25420016,10874 -151518,C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N,0,0.3846039,5980 -151526,CCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.0771262,22188 -151532,CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.13127942,18955 -151559,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.7523367,706 -151570,CCOc1ccc2ccccc2c1C(=O)N1CCN(c2ccccc2)CC1,1,0.55400056,2664 -151601,CCC1CCCCN1C(=O)Nc1ccc(F)cc1,0,0.17973474,15546 -151606,Clc1ccc(OCCn2ccnc2)c(Cl)c1,0,0.39535838,5742 -151652,Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.21996626,12834 -151653,CCOC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.38275617,6029 -151664,Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)o1,0,0.4579892,4323 -151671,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.20758161,13574 -151686,O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1,0,0.21249622,13291 -151695,CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc21,0,0.6338188,1675 -151701,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)c1,0,0.17184256,16093 -151704,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.10252204,20866 -151707,COC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.18887527,14857 -151708,O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1,0,0.14814547,17764 -151712,O=C(O)c1ccccc1OCCOc1ccccc1C(=O)O,0,0.19600984,14344 -151728,OCCn1c(SC2CCCCC2)nc2ccccc21,0,0.25029,11062 -151757,Nc1cc(N)nc(SCc2ccccc2)n1,0,0.27171248,10039 -151762,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccccc4)on3)n2)cc1,0,0.6589546,1410 -151768,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.33654386,7370 -151769,CCCn1nnc(NC(=O)c2ccccc2Br)n1,1,0.19164585,14642 -151774,COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C(C)C,0,0.28753224,9317 -151807,COC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.23626862,11848 -151809,OCCNCc1ccc(OC2CCCC2)cc1,0,0.26558542,10334 -151827,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,0,0.33268255,7507 -151833,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.15866186,17055 -151851,COCCNC(=O)c1cc2sc3ccccc3c2s1,0,0.44957888,4483 -151862,CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.6512708,1478 -151870,COCCNC(=S)c1ccc(OC)cc1,0,0.21077125,13391 -151881,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(F)cc1,0,0.17180021,16099 -151899,O=C(Nc1ccon1)c1cccc(C(F)(F)F)c1,0,0.20166478,13983 -151906,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.3986667,5660 -151913,CCOc1ccccc1NC(=O)C1CC2CCCC(C1)C2=O,0,0.17367786,15953 -151917,COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.08071684,22045 -151940,Cc1ccccc1OC(C)c1nc(-c2ccccc2)no1,0,0.28293157,9495 -151989,Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2,0,0.44615254,4564 -152001,NC(=O)COc1c(-c2ccccc2)oc2ccccc2c1=O,0,0.26185015,10528 -152010,O=C(Nc1ccc2c(c1)CCC2)c1cnccn1,0,0.2890657,9243 -152015,O=c1ccc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2o1,0,0.38511387,5966 -152028,CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.24731934,11215 -152051,NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.12801595,19199 -152063,COc1ccc(N2C(=O)CC(n3c(CCCCO)nc4ccccc43)C2=O)cc1,0,0.29330134,9069 -152064,O=C(NCCc1ccncc1)Nc1ccccc1,0,0.13064156,18995 -152079,Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1,0,0.71449304,954 -152129,CCc1c(C)nc(SCCOc2ccc(OC(C)C)cc2)[nH]c1=O,0,0.437753,4753 -152148,COc1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1,0,0.30035362,8771 -152189,N#Cc1ccc2ccn(CC(=O)N3CCCc4ccccc43)c2c1,0,0.32813656,7667 -152208,COc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.22501099,12531 -152219,COC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)[nH]n2c1=O,0,0.30308986,8681 -152228,COc1ccc(Cl)cc1Nc1nc(C)cc(=O)[nH]1,0,0.42420402,5048 -152257,Nc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1,0,0.19694205,14275 -152261,COc1cc(NC(=O)CCCN2C(=O)CCC2=O)c(OC)cc1Cl,0,0.120418236,19703 -152262,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.1199916,19733 -152278,CCN(C(=O)c1c(-c2ccccc2)noc1C)c1ccccc1,0,0.43568832,4800 -152350,CC1CCCC(C)N1C(=O)c1cc(F)c(F)cc1Cl,0,0.18572895,15083 -152367,CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3,0,0.464773,4189 -152395,Cc1ccc(C)c(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.19943394,14110 -152403,CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1(C)CCS(=O)(=O)C1,0,0.15991834,16946 -152428,COC(=O)c1ccc(COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.34581587,7067 -152441,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1,0,0.2682627,10209 -152461,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl,0,0.13738254,18518 -152485,COc1ccc2c(c1)CCCN2C(N)=O,0,0.18762964,14950 -152487,COc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.3333437,7483 -152494,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1,0,0.08566187,21809 -152504,CCOCC(=O)Nc1cccc(NC(C)=O)c1,0,0.14133938,18237 -152514,O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.16386679,16671 -152553,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1718543,16089 -152559,CCN1C(=O)C(O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21,0,0.27010363,10125 -152578,CCCn1nnc(NC(=O)c2cc(Br)ccc2OC)n1,0,0.2325278,12081 -152615,O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1,0,0.1916507,14641 -152623,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,0,0.19453453,14446 -152642,O=C(O)CSC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.12824962,19182 -152665,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.2734463,9946 -152676,Cc1cccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)c1,0,0.44650826,4555 -152679,CCOc1ccc2sc(NS(=O)(=O)c3ccc(OC)c(OC)c3)nc2c1,0,0.5916587,2186 -152680,CCCCOc1ccccc1NC(=O)c1ccc(=O)[nH]c1,0,0.27214354,10015 -152711,CCS(=O)(=O)n1nc(-c2ccc(C)cc2)nc1N,0,0.2522483,10963 -152715,CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.43665868,4776 -152717,COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.5337654,2959 -152718,CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.14778027,17794 -152729,C=CCSc1nnc(NC(=O)CSc2ccccn2)s1,0,0.1476557,17801 -152734,COc1ccc(C)cc1S(=O)(=O)N(C)CC(N)=O,0,0.108201146,20520 -152741,Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.3602907,6606 -152797,NC(=O)c1ccsc1NC(=O)COc1ccccc1,0,0.175751,15822 -152823,O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1,0,0.33976355,7266 -152834,Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O,0,0.2303885,12202 -152836,CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.16419995,16654 -152868,COC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.14326559,18117 -152885,COc1ccc(Br)cc1-c1noc(-c2ccccc2F)n1,0,0.32253608,7878 -152895,CCCCC12CN3CC(C)(CN(C1)C31C(=O)N(C)c3ccc(C)cc31)C2=O,0,0.2898183,9195 -152918,Cc1csc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.40208778,5552 -152941,O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2,0,0.35592437,6738 -152945,N#CC1=C(N)OC2=C(C(=O)CCC2)C1Cc1ccccc1,0,0.43603995,4791 -152981,COc1ccc(N(CC(=O)Nc2ccccc2SC)S(C)(=O)=O)cc1OC,0,0.10485681,20749 -152985,COc1ccccc1CNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.13585204,18617 -152993,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,0,0.6190395,1841 -153030,Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1,0,0.30789626,8473 -153040,Cc1ccnc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1,0,0.45987433,4277 -153088,CCCOc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.32956704,7623 -153109,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.10315668,20839 -153114,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.33426043,7448 -153121,CCCOn1nnnc1-c1ccccc1,0,0.20667712,13634 -153127,CC1(C)NC(=O)N(CCOc2cccc(Cl)c2Cl)C1=O,0,0.32095456,7938 -153145,COc1ccccc1CCNC(=O)c1ccoc1C,0,0.15787704,17112 -153149,Cc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1,0,0.18425426,15208 -153167,N=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.29580805,8950 -153190,C=CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccc(C)cc1,0,0.18947348,14816 -153197,CC(=O)c1cccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.09745446,21159 -153200,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(SC)c1,0,0.34029615,7248 -153214,O=C(O)c1c(F)c(F)cc2ccccc12,0,0.16331868,16716 -153220,CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.31712788,8078 -153278,CCOC(=O)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)o1,0,0.14845836,17749 -153282,CCOC(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.1181153,19872 -153283,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,0,0.20115526,14019 -153300,CC1CC2(O)c3no[n+]([O-])c3CCC2N1O,0,0.15322892,17403 -153310,C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1,0,0.5735628,2410 -153321,O=C(O)CCn1c(C2CCCCC2)nc2ccccc21,0,0.17918918,15585 -153328,Cn1c(NCc2ccco2)nc2ccccc21,0,0.3223062,7890 -153346,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)NCc1ccccc1,0,0.24514228,11333 -153349,Cc1cc(=O)[nH]c2c1cnn2Cc1ccccc1,0,0.60426533,2024 -153355,CCOc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.23898008,11694 -153364,CC(=O)c1c(N2CCN(c3cccc(Cl)c3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.6680601,1316 -153374,Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.31400102,8208 -153388,CCn1c(Cc2ccccc2)nnc1SCC(=O)O,0,0.15670608,17189 -153398,COc1cccc(OC)c1C(=O)N1CCN(c2ccccn2)CC1,0,0.2093519,13471 -153432,C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.81661075,300 -153442,COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.26567453,10328 -153444,COC(=O)c1cc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc(C(=O)OC)c1,0,0.12564762,19349 -153457,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26915002,10164 -153458,COc1c(C)cc(Br)cc1C(=O)O,0,0.16305825,16737 -153476,O=C(OCc1c(Cl)cccc1Cl)c1cccnc1,0,0.32405174,7811 -153490,O=C(c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)c1ccc(O)cc1,0,0.8075598,347 -153492,CCOC(NC(=O)c1ccccc1)C(NC(=O)c1ccccc1)OCC,0,0.2854204,9393 -153493,CCCN(CCO)Cc1cccc(Br)c1,0,0.27015516,10120 -153529,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.14960106,17668 -153553,COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.094996236,21306 -153571,CC(C(=O)c1ccccc1)n1cnc2ccccc2c1=O,0,0.27110085,10067 -153586,CC(C)n1c(Nc2ccccc2)nc2ccccc21,0,0.38443595,5982 -153587,CCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O,0,0.40511772,5461 -153600,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,0,0.468193,4113 -153601,COCCSc1nnc(NC(=O)CSc2ccccc2)s1,0,0.14053448,18290 -153614,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C)o1,0,0.31416187,8202 -153629,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1,0,0.37813553,6137 -153634,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,0,0.26049018,10599 -153640,CCCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.16312559,16730 -153641,COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,1,0.3159707,8127 -153644,CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.12985018,19054 -153667,CN(C)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.25234094,10959 -153705,COc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2ncnn21,0,0.35715327,6699 -153713,CCN=C1SC(CC(=O)Nc2ccccc2OCC)C(=O)N1CC,0,0.14437851,18027 -153722,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1O,0,0.52698576,3072 -153736,CCCc1cc(=O)n2[nH]c(Cc3ccccc3)nc2n1,0,0.2878222,9300 -153737,O=C(COc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.20590001,13694 -153743,CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C,0,0.19034794,14742 -153745,O=C(CSc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.17520061,15853 -153756,CCN(CC)C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.06975641,22466 -153759,Cc1noc(C)c1CSc1nnc2scc(-c3ccc(Cl)cc3)n12,0,0.5506535,2719 -153763,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.12258104,19555 -153766,CCOC(=O)Cc1csc(NC(=O)c2csc(C)c2)n1,0,0.15361425,17393 -153778,CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S,0,0.17126545,16136 -153791,CCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,0,0.28878045,9253 -153792,COc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1,0,0.22585937,12475 -153794,O=S(=O)(NC1CCCCC1)c1ccc(Cl)s1,1,0.2938553,9046 -153798,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18002233,15520 -153825,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.1320861,18892 -153832,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1,0,0.29589793,8943 -153847,C=CCN(CC=C)C(=O)Nc1cc(Cl)ccc1OC,0,0.34220403,7183 -153852,Cc1c(C(=O)NC(C)CN2CCCCC2)oc2ccccc12,0,0.2402656,11623 -153854,CCC(Sc1nnnn1-c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.14763522,17804 -153866,CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.20553173,13725 -153870,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(Cc3ccccc3)s2)n(C)c1=O,0,0.19447732,14455 -153879,Cc1ccc(CCNC(=O)NC(C)(C)C)cc1,0,0.10329779,20825 -153890,O=C(OCc1ccc(F)cc1Cl)c1ccccn1,0,0.2223255,12696 -153891,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)o1,0,0.39317778,5787 -153892,Nc1ncnc(Nc2ccccc2C(F)(F)F)n1,0,0.3387452,7310 -153896,CCCCC(=O)NC1=NC(=O)C(C)(C)S1,0,0.15612397,17226 -153917,O=C(Nc1ccc2c(c1)OCO2)c1cccs1,0,0.19772968,14214 -153933,Cc1ccc(SCc2nc(-c3cccnc3)no2)cc1,0,0.41579565,5226 -153934,CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.15415458,17355 -153937,C=C(C)c1cccc(C(C)(C)NC(=O)N2CC(C)OC(C)C2)c1,0,0.11607533,20019 -153970,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1OC,0,0.06011621,22734 -153971,CCCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.16385855,16672 -153986,CCc1ncc(C(O)c2cccc(OC)c2OC)n1C,0,0.24761957,11183 -153989,CCCCOc1c(Cl)cc(CNC(C)(C)CO)cc1OCC,0,0.47087744,4052 -153997,O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1,1,0.43913105,4725 -154000,O=C(O)CCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.21347035,13241 -154002,Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br,0,0.1109782,20336 -154019,Cc1cc(C)c(C(N)=O)c(NCCc2ccccc2)n1,0,0.3083275,8457 -154021,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(F)c(Cl)c1,0,0.0972302,21173 -154032,O=S(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCOCC1,0,0.3385366,7315 -154052,CC(Sc1nc(N(C)C)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.15936337,17000 -154053,Cc1cc(Oc2ccccc2)nc(OCC#N)n1,0,0.35925823,6633 -154067,COc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC,0,0.16795738,16371 -154086,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCC1,0,0.46450227,4198 -154091,Cc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.30405396,8636 -154108,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(Cl)c1,0,0.29539338,8975 -154113,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCOCC1,0,0.31631956,8116 -154120,Cc1ccsc1CNn1cnnc1SCc1ccccc1F,0,0.21028292,13413 -154142,COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.15607013,17229 -154172,COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c1,0,0.14240232,18167 -154220,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccco1,0,0.48306036,3814 -154243,O=C(O)CCCC(=O)NCCc1cccc(Cl)c1,0,0.07511949,22256 -154249,CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1,0,0.5286666,3035 -154270,Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.3242908,7800 -154330,Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1,0,0.5637644,2536 -154360,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,0,0.15214807,17479 -154389,CCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccccc2C#N)n1,0,0.19194807,14623 -154399,O=C1c2ccccc2C(=O)N1CCc1ccccn1,0,0.26212567,10509 -154426,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.19579671,14357 -154428,O=C(O)c1ccccc1COc1ccccc1Cl,0,0.19686319,14280 -154461,CCC(CC)C(=O)NCCNC(=O)C(CC)CC,0,0.19351692,14523 -154485,Cc1cccc(Cl)c1OCCCCn1ccnc1,0,0.3201196,7971 -154488,CCOc1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.40048864,5609 -154497,CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1,0,0.17719664,15716 -154500,CCOC(=O)C1CCN(C/C=C/c2ccccc2OC)CC1,0,0.2280714,12352 -154501,COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)ccc1O,0,0.6351511,1655 -154502,CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12,0,0.30502206,8588 -154514,Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl,0,0.1390763,18404 -154515,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccco1,0,0.3564235,6721 -154517,COc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1Cl,0,0.17286752,16004 -154548,c1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3,0,0.39587304,5725 -154566,CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1,0,0.26410803,10417 -154567,CCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1,0,0.40488514,5469 -154572,CCOCCCNC(=O)c1ccc(SC)cc1OC,0,0.16288027,16752 -154585,CCCCCc1nnc(NC(=O)C2CCCO2)s1,0,0.18828498,14908 -154599,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2N)cc1,0,0.043498967,22996 -154600,COc1ccc(-c2cc(O)cc(O)c2)cc1,0,0.5159406,3250 -154627,CC1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC(C)O1,0,0.2809922,9611 -154628,COCCSc1ccccc1C(=O)Nc1ccncc1,0,0.20480072,13776 -154635,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09821022,21113 -154647,COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.39797816,5678 -154667,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1,0,0.07969506,22079 -154678,COc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccncc2)cc1,0,0.14457144,18015 -154686,Nc1nncn1C(=O)c1c(Cl)cccc1Cl,0,0.20622315,13666 -154709,COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2,0,0.32921422,7637 -154713,CNC(=O)Nc1ccccc1NC(=O)NC,0,0.18607731,15057 -154727,O=C1CC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C(c2ccccc2)O1,0,0.15405965,17362 -154736,CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.09214768,21462 -154772,COCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,0,0.28268313,9508 -154798,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.12050974,19691 -154822,CCOC(=O)CNC(=O)Nc1cccc(Cl)c1C,0,0.1656964,16537 -154850,COc1ccc(CCC(=O)NCc2ccco2)cc1,0,0.1767868,15749 -154870,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1,0,0.3638072,6498 -154878,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1O,0,0.21104342,13366 -154880,COC(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.24606177,11281 -154898,CCOC(=O)C1CCN(C(=O)CC(C)c2ccccc2)CC1,0,0.07202891,22385 -154923,C=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1,0,0.22406076,12584 -154933,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.12424778,19439 -154938,CCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.15717651,17153 -154969,Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O,0,0.42461324,5039 -154990,Clc1ccccc1OCc1nc(-c2ccccn2)no1,0,0.29011405,9186 -155004,C/C=C/c1ccc(OCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1,0,0.41607592,5222 -155019,CC(=O)Nc1cccc(NC(=O)c2ccc(C)o2)c1,0,0.2251178,12523 -155039,Cc1occc1C(=O)NC(C)C1CCCO1,0,0.11344375,20174 -155094,CCCCC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccco2)C(C)=C1C(=O)OC,0,0.18096451,15455 -155107,Cc1ccc(Cl)c(OCC(=O)Nc2nncs2)c1,0,0.21726765,13001 -155145,Cc1cn(-c2ccc(Br)cc2)[nH]c1=O,0,0.25335392,10912 -155180,O=C(CSCCO)N1CCc2ccccc21,0,0.13141222,18943 -155192,CCn1cc(Br)c(C(=O)NC(C)c2ccccc2)n1,0,0.15391678,17371 -155203,CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21,0,0.14626838,17899 -155205,O=C(Nc1ccccc1OC(F)F)c1ccc(Br)o1,0,0.24594447,11288 -155206,COC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1,0,0.46843696,4108 -155217,COc1cccc(C(=O)NCCC2=CCCCC2)c1OC,0,0.17523381,15851 -155237,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(C)CC1,0,0.09891288,21075 -155259,CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O,0,0.41114736,5322 -155279,COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N,0,0.32986566,7609 -155291,CCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.19663906,14298 -155298,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.09419951,21356 -155308,c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1,0,0.69215345,1137 -155309,CSc1ccc(C(=S)N2CCN(C)CC2)cc1,0,0.28987953,9192 -155325,COc1cc(OC)c(OC)cc1CNC1CCCCCC1,0,0.26551244,10339 -155330,COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)c1,0,0.23603064,11863 -155346,COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)cc1,0,0.48087826,3856 -155370,CC(C)(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.41111422,5324 -155379,CC(=O)Nc1cccc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1,0,0.13715702,18529 -155386,CCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2,0,0.10641443,20648 -155391,CCC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.16571711,16534 -155404,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1,0,0.19801727,14197 -155420,CS(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1,0,0.050120328,22927 -155440,CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1,1,0.08694589,21751 -155441,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2CCCCC2)c1,0,0.11770867,19899 -155452,C=CCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.2437648,11403 -155485,O=C(O)C1CCCCC1C(=O)NCCc1ccc(Cl)cc1,0,0.1734917,15965 -155488,CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.16407517,16661 -155497,CCSc1ccccc1C(=O)NCCCn1ccnc1,0,0.21032767,13410 -155501,NC(=O)CSCc1c(Cl)cccc1Cl,0,0.22284561,12666 -155526,COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1,0,0.26071241,10589 -155527,CCOC(=O)CSc1nnc(-c2ccncc2)o1,0,0.12976696,19060 -155538,CNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.1730913,15987 -155556,CC(C)CNC(=O)c1cccc(C(=O)NCC(C)C)c1,0,0.15924445,17005 -155586,COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.21987884,12835 -155591,O=C(O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.17489217,15871 -155620,O=C(c1ccc2ccccc2c1)N1CCN(c2ccccc2)CC1,0,0.39074343,5836 -155657,CCN(CC)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.4351054,4813 -155672,N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.4724024,4019 -155680,CC1Cc2ccccc2N1S(=O)(=O)c1cccs1,0,0.2760892,9820 -155682,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.108643726,20487 -155685,COC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OC)c1,0,0.2533815,10909 -155689,CCOc1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.2942916,9027 -155706,COc1ccccc1CN1CCCCC1c1cccnc1,0,0.22634254,12448 -155729,CCSCc1nnc(SCC(=O)Nc2cccc(SC)c2)n1C,0,0.11712601,19937 -155734,CCOc1ccccc1Nc1nc2ccccc2[nH]1,0,0.695885,1098 -155740,Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.34956664,6924 -155741,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.123122446,19525 -155769,CC1(C)CC2CC(C)(CN2C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.121910945,19609 -155774,CCc1sc(C(=O)NC2CCN(C)CC2)cc1Br,0,0.16767265,16391 -155780,COc1ccc(OC(C)C(=O)N2CCOCC2)cc1,0,0.08904648,21636 -155803,CN(C)c1ccnc(NCc2ccccc2)c1C#N,0,0.33647618,7372 -155836,CCOC(=O)c1cnc2nc(COc3ccccc3)[nH]n2c1=O,0,0.18724832,14980 -155849,O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1F,0,0.37356046,6238 -155865,CCc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.12949692,19077 -155868,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O,0,0.17235507,16052 -155882,COc1cc(OC)cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.09137219,21505 -155905,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCC2)cc1Cl,0,0.11769721,19901 -155923,Cc1csc(SCC(=O)Nc2ccccn2)n1,0,0.12645963,19291 -155927,O=C(O)CNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.10539316,20715 -155931,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,0,0.13612852,18601 -155949,CSc1nnc(-c2ccccc2Cl)n1N,0,0.19552724,14382 -155959,COC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.14870675,17732 -155964,COc1ccc(N2CCN(CCCN)CC2)cc1,0,0.18419257,15213 -155974,CCOc1cc(C(=O)NCc2ccncc2)cc(OCC)c1OCC,0,0.2307528,12183 -155989,CCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.19775046,14210 -155996,COc1cccc(NC(=O)c2cccc(OC)c2OC)c1,0,0.3365699,7368 -156003,CCOC(=O)C1CCCN(C(=O)c2cccs2)C1,0,0.06754683,22539 -156005,CC(SCc1ccccc1)C(=O)NC1CCCC1,0,0.13082357,18983 -156006,CCOCCCNS(=O)(=O)Cc1ccccc1,0,0.21935332,12869 -156038,COc1ccc(N(C(C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1,0,0.14169031,18215 -156052,Cc1ccc(-n2nnnc2SCC(N)=O)c(C)c1,0,0.16747671,16404 -156076,COCC(=O)Nc1ccccc1NC(C)=O,0,0.11133058,20320 -156117,Cc1nnc(SCC(=O)N2CCOCC2)s1,0,0.030327061,23081 -156126,CCOc1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1,0,0.30959064,8399 -156142,Cc1cccnc1NC(=O)C(C)Oc1ccccc1,0,0.194486,14452 -156155,CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1,0,0.65417004,1457 -156162,COc1cc(NC(=O)c2ccc(COCC(F)(F)F)o2)cc(OC)c1OC,0,0.44635564,4560 -156166,CCN(CC(N)=O)S(=O)(=O)c1ccc(Br)cc1,0,0.13292725,18834 -156170,CCOc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1,0,0.1029897,20847 -156173,Cc1ccc(N2CCN(CC(O)COC3CCCCC3)CC2)cc1,0,0.21353285,13236 -156193,Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1,0,0.30941612,8405 -156196,CCOC(=O)c1c(-c2ccncc2)csc1N,0,0.30354175,8662 -156237,CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1,0,0.1003532,20993 -156238,Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1,0,0.2078745,13557 -156242,Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1,0,0.35469326,6780 -156250,CCOc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.12285409,19535 -156260,CN(C)c1nc(OCC(=O)NC(C)(C)C)nc(N(C)C)n1,0,0.18750793,14960 -156303,CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,0,0.26137197,10550 -156310,C=CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21,0,0.3971803,5701 -156334,Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,0,0.40633982,5426 -156343,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.15015659,17631 -156355,CCN(CC)S(=O)(=O)c1ccc(Br)c(OC)c1,0,0.28800586,9290 -156366,CC(=O)N(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.54976153,2732 -156370,CCOC(=O)C1CCCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)C1,0,0.07105861,22424 -156374,Cc1cc(C)cc(OCC(=O)N2CCCCCC2)c1,0,0.13077118,18985 -156403,O=C(NCCN1CCCCC1)Nc1ccc(F)c(Cl)c1,0,0.15882456,17041 -156421,Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.2611408,10564 -156426,CC(=O)OC1CC(C)(C)N(OC(=O)c2ccc(N)cc2)C(C)(C)C1,0,0.27324384,9956 -156437,Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1,0,0.34611878,7061 -156448,COc1cccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1OC,0,0.33167863,7538 -156469,Cc1ccc(SCCNS(C)(=O)=O)cc1,0,0.25534198,10824 -156472,CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.23112424,12160 -156486,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccncc1,0,0.33327657,7487 -156495,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1,0,0.4343756,4820 -156504,NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.15027742,17623 -156508,CC1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.102081805,20893 -156525,CCC(=O)c1ccc(OCCn2cncn2)cc1,0,0.13230576,18877 -156535,c1ccc(SCc2nc(-c3ccccn3)no2)cc1,0,0.23036624,12206 -156538,CCOC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.2653221,10346 -156551,Cc1ccc(-c2nc(C#N)c(NCc3cccc4c3OCO4)o2)cc1,1,0.605549,2011 -156565,Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1,0,0.48271114,3820 -156585,COC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.113180324,20190 -156600,CCN(CC)CC(=O)Nc1ccc(C)cc1Br,0,0.16237287,16781 -156620,CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1,0,0.38276684,6028 -156635,Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccnc2)c1C,0,0.2409538,11579 -156640,COc1ccccc1-n1nnnc1S(=O)(=O)Cc1ccc(Cl)cc1,1,0.5822022,2300 -156642,Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.57598114,2382 -156654,CN1C(=O)c2ccc(C(=O)NCc3ccccc3)cc2C1=O,0,0.16847183,16348 -156694,CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.32253325,7879 -156713,CCOC(=O)c1c(NC(=O)COC)sc2c1CCCC2,0,0.2832027,9476 -156716,O=c1cc(O)nc(SCc2ccccc2)[nH]1,0,0.25713074,10743 -156739,CCCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12,0,0.2577218,10717 -156748,C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)c(OC)c1,0,0.1870006,14991 -156759,O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.28448746,9426 -156761,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1,1,0.6537307,1463 -156774,Cc1ccc(C(C)NC(=O)c2c(C)noc2C)cc1C,0,0.36569962,6456 -156791,CC(CCc1ccccc1)NC(=O)c1cccnc1,0,0.16318734,16725 -156800,O=C(O)c1cccnc1Oc1ccccc1,0,0.11407862,20140 -156805,COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1,0,0.2946752,9009 -156809,CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1,1,0.5493678,2736 -156812,O=C(NCCc1ccncc1)Nc1ccccc1Cl,0,0.09902646,21069 -156820,O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.30997396,8383 -156832,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.15876378,17045 -156837,CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1,0,0.27100393,10076 -156848,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCOCC1,0,0.21360981,13225 -156849,CCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.33625573,7379 -156863,O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1,0,0.5547693,2652 -156873,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.16038577,16911 -156884,CCOc1cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(OCC)c1OCC,0,0.32345793,7831 -156892,Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12,0,0.1416973,18213 -156895,CC(C)n1c(Nn2cnnc2)nc2ccccc21,0,0.20197515,13963 -156901,Cc1cccc(CSc2nncc(=O)[nH]2)c1,0,0.14664797,17874 -156914,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O,0,0.43409076,4831 -156921,CC1C(O)=C(c2nc3ccccc3[nH]2)C(=N)N1c1ccccc1,0,0.8048904,355 -156949,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCC1,0,0.096922666,21193 -156976,CC(c1ccccc1)C1CC(=O)N(CC(=O)O)C1=O,0,0.11474572,20092 -157003,CCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.3140759,8205 -157023,O=C(NCc1cccc(Br)c1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.87128526,119 -157025,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.7575702,669 -157045,CC(C)(C)CN1C(N)=NC[C@@H]1Cc1ccccc1,0,0.15247071,17458 -157072,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2cccc(F)c2)=NO1,0,0.7385171,795 -157091,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cccs2)C3=N1,0,0.37494504,6208 -157093,CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1CO,0,0.33113074,7558 -157111,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.11076165,20352 -157114,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.1605754,16900 -157157,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1,0,0.27429387,9905 -157171,COCCN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C,0,0.14141707,18232 -157172,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.22023883,12814 -157179,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.1342687,18730 -157195,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.16955547,16272 -157210,Cc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.39785802,5681 -157230,CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0,0.8368056,218 -157235,C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12,0,0.37073365,6306 -157242,C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O,0,0.33518064,7420 -157243,COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC,0,0.3337398,7472 -157247,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,0,0.6406698,1599 -157249,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1N)C2,0,0.40094858,5592 -157250,CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1,0,0.40552706,5454 -157252,COc1ccc(CCN)cc1O,0,0.21796146,12956 -157256,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.21512747,13133 -157271,Cn1c(=O)[nH]c2ncn(C)c2c1=O,0,0.14149842,18228 -157273,Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O,0,0.2552191,10828 -157274,Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1,0,0.5551544,2643 -157293,Cc1ccc(=O)n(-c2ccccc2)c1,0,0.27785808,9737 -157320,C[C@@H](N)Cc1cnc[nH]1,0,0.18563575,15090 -157329,N[C@H]1CONC1=O,0,0.19557111,14376 -157336,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc(OC)c1,0,0.10897866,20469 -157358,CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.168315,16354 -157387,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1,0,0.2683624,10205 -157388,CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.24631713,11264 -157404,CC(C)NC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.36097366,6577 -157409,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)NC(=O)N1CCCC(=O)O,0,0.21687897,13025 -157435,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.8223767,284 -157443,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.32063523,7950 -157444,O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.15598664,17235 -157456,Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)c1,0,0.18819854,14912 -157515,CCC(=O)c1cn(/C(=C\C(=O)OC(C)(C)C)CCC(OC)OC)cc1CC,0,0.15853125,17064 -157522,CN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C(=O)[C@@H]1Cc1ccccc1,0,0.350545,6895 -157527,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1,0,0.19932333,14115 -157538,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(C)cc4)C(=O)N23)cc1,0,0.23419489,11968 -157550,O=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.62966824,1721 -157555,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.65720546,1426 -157580,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.21203709,13319 -157609,COc1ccccc1CNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.22901683,12292 -157627,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.17165154,16107 -157639,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.24770485,11177 -157654,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.4041562,5497 -157656,O[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12,0,0.37327164,6246 -157659,C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.5067833,3395 -157662,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.5951393,2146 -157682,O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@@H](CO)CCO)c2O,0,0.29173234,9122 -157727,CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC,0,0.3105388,8352 -157735,COc1c2ccoc2cc2oc(C)cc(=O)c12,0,0.56249136,2555 -157745,Oc1ccc(C[C@H]2CNCCN2CC2CCCCC2)cc1,0,0.32537296,7758 -157748,CCCCN1CCNC[C@@H]1Cc1ccc(O)cc1,0,0.28809315,9285 -157750,CCC(C)[C@H]1CNCCN1CCCc1cc(OC)c(OC)c(OC)c1,0,0.4006137,5601 -157758,COc1cc(CCCN2CCNC[C@@H]2Cc2ccccc2)cc(OC)c1OC,0,0.49900562,3530 -157759,Oc1ccc(C[C@@H]2CNCCN2CCc2cccc3ccccc23)cc1,0,0.6719785,1285 -157766,CCCC[C@@H]1CNCCN1CCCc1cc(OC)c(OC)c(OC)c1,0,0.34348735,7147 -157771,c1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,0,0.29887185,8839 -157785,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.25973898,10634 -157803,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.2538672,10889 -157804,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.40118858,5580 -157834,COc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1,0,0.4108788,5331 -157847,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2F)=NO1,0,0.20613828,13673 -157856,COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)C2C1CC[C@]2(C)O,0,0.22868778,12307 -157864,CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,0,0.34985822,6918 -157870,C=C[C@H]1[C@H](OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1C[C@H]1CC(=O)C[C@H](CC(=O)CCc2ccc(O)cc2)O1,0,0.2729506,9967 -157875,CC(O)[C@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.21316381,13256 -157897,Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3nccs3)CC2)n1Cc1ccccc1,0,0.09090125,21535 -157922,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,0,0.50655913,3401 -157933,c1ccc([C@@H]2CO2)cc1,0,0.21576756,13092 -157934,OCCc1ccccc1,0,0.20621401,13668 -157937,O=C(O)Cc1ccc(O)cc1,0,0.1545476,17328 -157951,c1ccc2[nH]cnc2c1,0,0.22856903,12314 -157956,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1,0.7770145,522 -157963,NC(=O)CC(NC(=O)c1ccccc1)C(=O)O,0,0.10019696,21003 -157965,NC(=O)NCCCC(=O)O,0,0.08079124,22037 -157967,NC(=O)NC(CCC(=O)O)C(=O)O,0,0.088973135,21642 -158021,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)C3C1=C(C(=O)C3(CC)CC)[C@@H]2C,0,0.10583993,20687 -158041,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]2C,0,0.1131357,20195 -158056,O=Cc1cccn1-c1ccccc1,0,0.3369281,7356 -158064,Nc1c(O)cccc1C(=O)O,0,0.10576696,20692 -158075,COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)c(OC)cc4OC)CC(=O)N3C2)c(OC)c1,0,0.5117269,3310 -158091,CCC(=O)NCCc1nc(-c2ccccc2)no1,0,0.073420875,22331 -158094,COc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1,0,0.7025132,1055 -158101,CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.28583694,9378 -158106,COCCNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.22692238,12420 -158132,CC1=CC(c2ccc(Cl)cc2)n2ncnc2N1,0,0.18946895,14817 -158140,COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1,0,0.7978343,404 -158142,CCOc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1,0,0.68197817,1199 -158214,Cc1ccc(NC(=S)NCc2ccccc2)cc1C,0,0.44935763,4489 -158220,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1=O,0,0.61985415,1826 -158223,CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.3013252,8742 -158248,O=c1c2ccccc2ncn1-c1cccc([N+](=O)[O-])c1,0,0.35653335,6718 -158249,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(OC)c1,0,0.38792464,5897 -158254,Cc1cc(C)n2nc(C)c(-c3ccccc3)c2n1,0,0.43275183,4866 -158265,COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1OC,0,0.17893101,15615 -158274,O=C(NCc1ccc2c(c1)OCO2)c1ccccc1Cl,0,0.19019076,14758 -158282,COc1cc(OC)cc(C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.34775943,7001 -158298,CC(NC(=O)c1cccs1)c1ccccc1,0,0.21147552,13348 -158321,Nc1ccc(Sc2ccccc2)nc1,0,0.31707376,8079 -158323,O=C(O)c1ccccc1NCc1cccnc1,0,0.10449181,20759 -158327,Cc1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.18404013,15224 -158334,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.3758148,6191 -158339,COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)n(C)n1,0,0.30520183,8579 -158360,COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)c(OC)c1OC,0,0.260005,10622 -158400,Cc1cc(C)nc(SCCN2CCCCC2)n1,0,0.19614626,14329 -158404,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc([N+](=O)[O-])cc1,0,0.3877854,5901 -158430,CN(C)c1ccsc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.28952822,9224 -158451,Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1,0,0.20875257,13510 -158457,CCOc1ccc2ccccc2c1CNCCc1ccc(S(N)(=O)=O)cc1,0,0.6157037,1886 -158458,O=C(Nc1ccccc1F)Nc1cccnc1Cl,0,0.2712042,10065 -158469,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1Cl,0,0.3785393,6126 -158488,CCOC(=O)COc1c(Cl)cc(/C=C2\N=C(C)OC2=O)cc1OC,0,0.5114509,3316 -158497,COc1ccc2nc(NCc3ccc(OC)c(OC)c3OC)sc2c1,0,0.7978267,405 -158501,O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1Cl,0,0.7466874,742 -158518,COC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.4998253,3512 -158526,Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1,0,0.444529,4596 -158532,COc1ccc(CNC(=O)C2CCCC2)cc1,0,0.17450069,15898 -158541,COc1cc(C(=O)NCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.44317734,4635 -158543,O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.30368653,8648 -158544,CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.27109048,10069 -158559,CCC1(O)CC(c2ccccc2)=NN1C(=O)c1ccccc1F,0,0.30849436,8448 -158564,CCOc1ccc(Nc2nc3ccccc3n2C)cc1,0,0.5363052,2923 -158584,O=C(/C=C/c1c(Cl)cccc1Cl)NCCCn1ccnc1,1,0.23024064,12218 -158585,O=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.21525253,13125 -158612,O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12,0,0.6748169,1263 -158646,CCc1ccc2oc(C(=O)Nc3cccnc3)c(C)c2c1,0,0.5260827,3088 -158649,COc1ccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.3584422,6664 -158650,CCc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.48491248,3777 -158664,CCOc1cc(S(=O)(=O)NCC2CCCO2)ccc1F,0,0.17003332,16237 -158695,CSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.54291344,2831 -158740,COc1ncnc(-c2ccccc2)c1-c1ccccc1,0,0.70595986,1023 -158741,Nc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1,0,0.35861906,6656 -158744,CC1CCCC(NC(=O)/C=C/c2c(F)cccc2Cl)C1C,0,0.1463497,17892 -158746,COc1ccc(-c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)O)cc1,0,0.5613951,2569 -158773,COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC,0,0.086754315,21761 -158786,N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1,0,0.63225067,1692 -158808,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.5510775,2710 -158813,O=C(NN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.20028232,14055 -158830,CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,0,0.2845926,9423 -158835,CCn1cc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(C)n1,0,0.23889977,11700 -158846,Cc1ccc(OCC(=O)Oc2ccccc2[N+](=O)[O-])cc1,0,0.2647688,10386 -158849,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,0,0.27065492,10091 -158860,COc1ccc2oc(C)c(C(=O)c3ccccc3)c2c1,0,0.6146338,1897 -158867,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.30417547,8629 -158875,CCc1ccccc1-n1ncc(C(=O)Nc2ccc(OC)cc2)c1C,0,0.39460278,5756 -158877,COc1cc(=O)oc(-c2ccccc2)c1C(C)=O,0,0.2921718,9105 -158886,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(O)cc1,0,0.48370564,3804 -158905,CCc1ccc(C(C)NC(=O)c2cccs2)cc1,0,0.25436798,10866 -158929,COc1ccc(S(=O)(=O)n2cccc2)cc1,0,0.26893237,10170 -158952,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc(OC)c1O,0,0.9055449,62 -158970,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1,0,0.2641989,10413 -158973,COc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.21674852,13036 -158979,Cc1cccc(NC(=O)CCCc2ccccc2)c1,0,0.27218392,10013 -158990,COc1ccc(CNc2ccncc2)c(OC)c1OC,0,0.29643404,8916 -158997,CCOc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1,0,0.7114907,981 -159000,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1,0,0.17093565,16173 -159005,CCC(NC(=O)C1CCCC1)c1ccccc1,0,0.19249465,14587 -159012,Cc1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.7756526,533 -159025,O=C(Nc1ccccc1)NC1CCCCCCC1,0,0.18710959,14986 -159073,C=Cn1ccnc1CC(O)c1ccc(OC)cc1,0,0.19360729,14515 -159079,COCCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.31136236,8315 -159080,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)c(Br)c1O,0,0.6472409,1527 -159083,Oc1ccc(Br)cc1-c1ccnn1-c1ccccc1,1,0.4551991,4383 -159103,CC(C)COc1ccc(C(=S)N2CCCC2)cc1,0,0.32711855,7694 -159112,CCOc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.28357875,9467 -159153,COc1cc2cc(-c3ccc(OC)c(OC)c3C)nc(N)c2cc1OC,1,0.80307406,368 -159163,COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,0.23846348,11723 -159165,C=C(c1ccc(Br)cc1)[n+]1ccccc1,0,0.39871788,5656 -159169,Cc1cc(N=Nc2ccc3ccccc3c2)ccc1O,0,0.8561488,151 -159179,CCCc1c(O)nc(SC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[nH]c1=O,0,0.28288668,9496 -159198,O=C(Nc1ccccc1)C1CCOC1=O,0,0.2160691,13075 -159211,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cccc(Br)c1,0,0.1400502,18325 -159251,COc1cc(C)c(S(=O)(=O)NOCc2ccc([N+](=O)[O-])cc2)c(C)c1C,0,0.45580035,4370 -159265,Cc1cc(N)ccc1-n1nc2ccccc2n1,0,0.527527,3063 -159267,CC(C(O)c1cc(=O)c(OCc2ccccc2)co1)[N+](=O)[O-],0,0.442472,4650 -159277,COCn1cnc(-c2ccccc2)c1-c1ccccc1,0,0.5314673,2998 -159318,c1ccc(CC2CCCCN2)cc1,0,0.19763961,14224 -159336,c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)cc1,0,0.57240117,2427 -159337,O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1,0,0.10541806,20714 -159346,O=C(Nc1cc(Cl)ncn1)c1ccccc1,0,0.1921184,14614 -159351,O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1,0,0.4491729,4497 -159360,NNC(=O)c1ccccc1C#Cc1ccccc1,0,0.4680751,4115 -159361,O=C(O)c1ccccc1Oc1ccc(Oc2ccccc2)cc1,0,0.38271418,6030 -159365,Cc1ccc(-c2nnnn2-c2ccccc2C(=O)O)cc1,0,0.19590935,14350 -159367,Cc1oc2ccc(O)cc2c1C(=O)c1ccc(Br)cc1,0,0.7367542,806 -159374,CCOC(=O)C1CCN(C(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)CC1,0,0.05509491,22827 -159380,CN1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.35544902,6756 -159382,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,0,0.8012819,382 -159385,Cc1cccc(Nc2nc(Cl)ncc2F)c1C,0,0.49044704,3671 -159386,COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.44647834,4556 -159416,Nc1cnccc1Oc1cccc(C(F)(F)F)c1,0,0.28035513,9641 -159428,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,0,0.3717504,6276 -159433,O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2166516,13040 -159453,CCOC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.24082829,11584 -159455,Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1,0,0.13429539,18729 -159466,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)c1,0,0.21836403,12932 -159490,O=C(Nc1ccccc1)c1cccc(NC(=O)c2ccco2)c1,0,0.2663779,10287 -159491,Cc1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O,0,0.23574254,11883 -159493,Cc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1,0,0.33033046,7591 -159498,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1C,0,0.58508635,2268 -159514,Cc1cccc(-n2c(-c3ccc(Br)o3)n[nH]c2=S)c1,0,0.38312498,6015 -159550,COCCNc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.5064275,3405 -159568,CCOC(=O)c1nn(-c2ccc(Cl)cc2C)ccc1=O,0,0.29387608,9045 -159575,CCOCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.21464643,13159 -159582,Cc1c(C(=O)N(C)c2cccc(Cl)c2)cnn1-c1ccccc1,0,0.461851,4241 -159592,O=C(Nc1ccccc1F)c1cc(-c2ccco2)nc2ccccc12,0,0.7331258,822 -159599,CC(CNC(=O)CCc1ccccc1)NC(=O)CCc1ccccc1,0,0.10578237,20691 -159604,CCCn1nnnc1NCc1ccc(SC)cc1,0,0.20955698,13460 -159654,CC(=O)c1ccc(N=Nc2c(C)[nH][nH]c2=O)cc1,0,0.24949005,11104 -159661,C=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S,0,0.19338162,14529 -159678,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,0,0.24778505,11170 -159680,O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1,0,0.16942954,16284 -159687,O=C(NC1CCCCCCC1)c1ccc(Br)cc1,0,0.2157912,13089 -159712,CCCOc1ccc(C(=O)OCCN2CCCCC2)c(O)c1,0,0.30025488,8779 -159726,O=C(Nc1cccc(C(F)(F)F)c1)c1sc(Cl)nc1C(F)(F)F,1,0.5829547,2294 -159742,Cc1c(N)ccc(-n2nc3ccccc3n2)c1C,0,0.6277721,1745 -159753,O=C1CCC(c2ccccc2)c2ccccc21,0,0.41554332,5232 -159764,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1OC,0,0.10156532,20923 -159784,O=C(C[n+]1ccncc1)c1ccccc1,0,0.1825204,15346 -159791,CCOc1cc(C(=O)NC2CCCCCCC2)cc(OCC)c1OCC,0,0.30563542,8559 -159796,COc1ccc(CCNC(=O)C2CC2)cc1,0,0.1594361,16993 -159812,N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1,0,0.57539064,2392 -159827,Cc1c(/C=C2\NC(=O)NC2=O)c2ccccc2n1C,0,0.5764039,2376 -159829,CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.6461707,1544 -159848,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Cl)c1ccccc1F,0,0.2256086,12491 -159851,COc1nc(-c2ccccc2)nc(-c2ccccc2)c1C,1,0.765008,616 -159857,CCC(C)(C)c1nnc(NC(=O)CCC2CCCCC2)s1,0,0.18295668,15308 -159871,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1,0,0.56038994,2582 -159878,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1,0,0.44126108,4679 -159880,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)cnn1-c1ccccc1,0,0.43959823,4711 -159881,CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1,1,0.46180823,4244 -159884,CC(=O)OCCc1c2ccccc2c(CCCN(C)C)c2ccccc12,1,0.6506401,1485 -159887,N#Cc1ccc(Oc2ncccn2)cc1,0,0.15969592,16970 -159890,O=C(NCCO)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.069999166,22460 -159896,Cc1nc(NC(=O)c2cccnc2Cl)sc1C,0,0.40099436,5590 -159909,OC(COc1c(F)cc(Br)cc1F)CN1CCc2ccccc2C1,0,0.44762886,4534 -159916,Cc1ccc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.22828023,12336 -159920,Cc1cc(C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C)cc(C)c3)n2)c1,0,0.79294276,438 -159932,Cc1ccc(C)c(OCCCN2CCc3ccccc3C2)c1,0,0.5520843,2695 -159959,CN(C)c1nc(Nc2ccc(F)cc2)nc(Oc2ccc(F)cc2)n1,0,0.7265788,868 -159971,COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.1468917,17852 -159978,CN(c1ccccc1C(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O,0,0.47757256,3917 -159987,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1,0,0.21941216,12863 -160002,CNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.18495665,15146 -160005,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.3506895,6888 -160048,Cc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O,0,0.08460349,21857 -160052,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C(C)=O)c(F)c1,0,0.6567008,1431 -160073,COc1ccc(CCC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cc1OC,0,0.32388937,7816 -160083,Clc1cccc(Cl)c1OCCOCCNCc1ccccc1,0,0.54935795,2737 -160107,Cc1cc(=O)[nH]c(Nc2cccc(Br)c2)n1,0,0.34236288,7181 -160142,C=CCc1cc(OC)ccc1OCCCCn1cncn1,0,0.11698601,19948 -160147,CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2OC)CC1,0,0.14128827,18241 -160148,CN(CCCNC(=O)c1ccccc1F)CCCNC(=O)c1ccccc1F,0,0.10107006,20951 -160151,COc1ccc(Nc2nc3ccccc3n2C)cc1,0,0.5011763,3493 -160163,COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.1402618,18313 -160165,Cc1cccc(C(=O)NCCCN(C)CCCNC(=O)c2cccc(C)c2)c1,0,0.21348064,13239 -160182,CSc1nsc(SCC(=O)NCc2ccc(C)cc2)n1,0,0.19564542,14368 -160209,OCC1(Cc2ccc(F)cc2)CCCN(CCCC(F)(F)F)C1,0,0.25400242,10885 -160213,Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.8007319,385 -160228,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1,0,0.09243036,21449 -160233,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC,0,0.21627817,13065 -160255,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(O)c3)C2)cc1C,1,0.4302868,4913 -160272,O=C(NCCN1CCCCC1)c1cc(Cl)ccc1Cl,0,0.25021657,11068 -160279,COc1ccc(OC)c(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.23963459,11657 -160290,CCOc1ccc(OCCOCCN2CCCC2)cc1,0,0.27799413,9729 -160292,CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.45851055,4310 -160319,CCOC(=O)c1ccc(OCCOc2cccc(C)c2)cc1,0,0.42906496,4944 -160320,CCOc1ccccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.23248023,12083 -160356,CN1C(c2ccccc2)CC(=NO)CC1c1ccccc1,0,0.32560962,7750 -160363,CC(=O)/C=C\c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.8017646,378 -160374,COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.32338655,7834 -160398,O=C1c2ccccc2C(=O)N1CC(O)COc1ccccc1Cl,0,0.3599913,6611 -160433,CC(C)=CCN1CCN(CCCc2ccccc2)CC1CCO,0,0.27044502,10107 -160446,CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.32368287,7820 -160451,Cc1cc(OCCN2CCOCC2)ccc1Cl,0,0.23243684,12085 -160471,CCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.24692781,11235 -160493,CSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.5283424,3041 -160516,C#CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.14849971,17742 -160528,Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1,0,0.27357462,9938 -160551,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1,0,0.2739638,9921 -160562,CCOc1ccccc1CN1CCC(Oc2cccc(C(=O)NCCOC)c2)CC1,0,0.27439898,9899 -160572,CC1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.27533877,9857 -160579,CC(=O)c1cccc(NC(=O)N(c2ccccc2)c2ccccc2)c1,0,0.28368607,9462 -160580,Cc1c(Cl)cccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.113239154,20183 -160581,COc1ccc(CNc2nc3ccc(C)cc3s2)c(OC)c1OC,0,0.7984945,396 -160595,Cc1ccc(S(=O)(=O)N2CCCC(N3CCOCC3)C2)cc1Cl,0,0.19470854,14433 -160601,CSCC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.13396183,18763 -160612,OCCC1CN(Cc2cccc(F)c2F)CCN1CCc1ccccc1,0,0.3155462,8143 -160664,COCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.09342907,21393 -160668,Cc1cccc(OCCCC(=O)NC2CCCCC2)c1,0,0.156359,17215 -160670,O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.099107124,21063 -160682,COCCNC(=O)CCC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.14874072,17731 -160683,COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1,0,0.55180657,2700 -160691,CCOc1ccc2ccc(OCC)c(/C=N/n3cnnc3)c2c1,0,0.42078456,5119 -160700,COc1ccc(F)c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1,0,0.5414817,2851 -160708,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(C)=O,0,0.14269078,18150 -160727,COc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.16083166,16883 -160760,C=CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.21608403,13074 -160765,COC(=O)CCCC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.11022144,20393 -160772,COc1ccc(C2(CNC(=O)c3ccc(N)cc3)CCCC2)cc1,0,0.31863812,8020 -160773,O=[N+]([O-])c1cccc(S(=O)(=O)NC2CC3CCC2C3)c1,0,0.19404985,14489 -160785,CN(C)C(=O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0,0.24657738,11251 -160798,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.4230855,5073 -160803,O=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12,0,0.68836504,1157 -160806,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)s1,0,0.5145778,3272 -160814,O=C(OCc1cccc(F)c1)c1cc2ccccc2cc1O,0,0.6977502,1086 -160822,CC(C)(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,1,0.2825334,9514 -160825,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.056122947,22804 -160826,CC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.39507443,5747 -160827,COc1cccc2c1OCC(CN1CCN(Cc3ccccc3F)C(CCO)C1)=C2,1,0.5920066,2180 -160828,COc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1C,0,0.3476136,7008 -160837,CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)N(C)C)CC1,0,0.13478503,18689 -160845,CCOC(=O)CNC(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.11603574,20021 -160851,COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1OC,0,0.6350426,1661 -160853,CCC(COC)NC(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.061958354,22710 -160857,COc1ccc(C(=O)C2CCCN(Cc3ccc(OC)c(C)c3C)C2)cc1OC,0,0.34902838,6949 -160861,COc1ccc(CCN2CCCC(CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1,0,0.59223366,2176 -160878,COc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1C,0,0.28306004,9486 -160896,COC(=O)CCC(=O)N1CCCC(N2CCN(c3ccc(OC)cc3)CC2)C1,0,0.09624799,21222 -160903,CCN(Cc1ccc(NC(C)=O)cc1)CC1CCCN(CCc2cccc(F)c2)C1,0,0.46123976,4250 -160916,CC(C)=CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,0,0.2656502,10329 -160935,COc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.13438393,18721 -160936,C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.21011779,13423 -160937,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(F)(F)F,0,0.20702961,13613 -160945,COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.14382124,18073 -160954,COc1ccc(CCN2CCCC(CN(C)Cc3cccc(OC)c3)C2)cc1,0,0.4605179,4262 -160970,COc1ccc(C(C)=O)cc1COc1cccc2cccnc12,0,0.6159754,1881 -161005,COc1cccc(CCC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.2317649,12126 -161019,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1,1,0.48773342,3725 -161046,COc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,0,0.19613518,14333 -161051,COc1cccc(CCNC(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)c1,0,0.113721795,20158 -161060,COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1,0,0.6241621,1782 -161063,COc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O,0,0.45371836,4411 -161065,CCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.25006336,11076 -161082,CCNC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.18045673,15488 -161085,CC(C)CCN1CCN(CCCc2ccccc2)CC1CCO,0,0.28971475,9200 -161091,CC(NC(=O)C1CCCC1)c1ccc(Br)cc1,0,0.19267677,14574 -161095,COc1ccc(C(=S)N2CCCC2)cc1Br,0,0.21202897,13322 -161113,COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(O)cc2)C1,0,0.3390718,7294 -161120,COCCCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.14857015,17738 -161138,COc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1,0,0.2284464,12323 -161141,COc1ccc(C(=O)C2CCCN(C(=O)CSC)C2)cc1OC,0,0.07623678,22223 -161142,COc1ccccc1CN1CCCC(CN(CCN(C)C)C(=O)c2ccc(C)cc2)C1,0,0.30872074,8434 -161150,COc1ccc(C(=O)C2CCCN(Cc3c(O)cccc3OC)C2)cc1OC,0,0.24523327,11330 -161165,O=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1,0,0.2431007,11444 -161168,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1,0,0.73730195,803 -161175,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C(=O)O)o2)cc1,0,0.74036956,784 -161176,COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1[N+](=O)[O-],0,0.6661755,1333 -161184,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.32584423,7739 -161192,COc1cccc(C(=O)NCCCNC(=O)c2cccc(OC)c2)c1,0,0.17462435,15885 -161204,CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)CCC(F)(F)F)CC1,0,0.057868727,22771 -161206,Cc1c(C(=O)N(CCO)Cc2ccccc2)oc2c(F)cccc12,1,0.510203,3336 -161226,CNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.24503544,11338 -161227,COc1ccccc1/C=C/C(=O)Nc1cccnc1,0,0.40219444,5550 -161239,CCOc1ccc(N(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.43567282,4801 -161289,O=C(NC(=S)NCc1ccccc1)c1ccccc1Br,0,0.33262414,7510 -161297,c1ccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.31233895,8268 -161303,C=CCc1ccc(OCC(O)CN2CCc3ccccc3C2)c(OC)c1,0,0.26004145,10618 -161314,COc1ccc(CC(=O)NCc2ccccc2)cc1,1,0.29281676,9090 -161317,CCCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.6299569,1713 -161332,Cc1ccccc1NCc1ccc([N+](=O)[O-])s1,1,0.541338,2856 -161347,Brc1ccccc1OCCCCN1CCCCC1,0,0.29243094,9096 -161359,COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1Br,0,0.6943926,1111 -161365,Cc1n(Cc2ccccc2)c2cc([N+](=O)[O-])ccc2[n+]1Cc1ccccc1,0,0.6399146,1601 -161389,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.27255377,9987 -161393,O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.27349535,9940 -161402,O=P(O)(Cc1ccccc1)Cc1ccccc1,0,0.37587494,6190 -161403,CC1(C)CC(=O)C(C(c2ccc(Br)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.44341832,4626 -161411,CCN(C/C=C/c1ccccc1OC)Cc1ccccc1,0,0.40105826,5587 -161414,O=C(NCc1ccccc1)c1ccc[nH+]c1,0,0.18284588,15318 -161415,COc1cc(/C=C(\NC(C)=O)C(=O)N2CCCCC2)ccc1OC(C)=O,0,0.09590631,21248 -161416,COC(=O)CSc1nnc(CCc2ccccc2)n1C,0,0.13819529,18464 -161417,COc1ccccc1CC(=O)Nc1ccon1,0,0.1583486,17075 -161436,CCOC(=O)NN=C1c2ccccc2-c2ccccc21,0,0.4908882,3668 -161447,COc1cccc(CNC2CCCCCCC2)c1OC,0,0.23348458,12017 -161469,O=C(Nc1ccccc1-c1ccccc1)c1ccccc1Br,0,0.6504826,1488 -161479,CCC/C(=N\NC(=O)C1CC1)c1ccc(Br)cc1,0,0.27463537,9889 -161494,COc1cccc(CN2CCSCC2)c1OC,0,0.2479581,11162 -161510,COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1,0,0.77051646,566 -161523,Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C,0,0.6103174,1953 -161549,CCOC(=O)N1CCC(Nc2ccc(C)cc2)CC1,0,0.12635703,19298 -161556,FC(F)(F)c1ccc(-n2cnc3ccccc32)nc1,0,0.40401885,5501 -161564,O=C1NC(=O)C(c2ccc(Cl)cc2)N1,0,0.29767752,8881 -161573,CCOP(=O)(c1ccccc1)C(O)c1ccc([N+](=O)[O-])cc1,0,0.33592027,7390 -161574,COc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.17071871,16186 -161576,CCc1nnc(NC(=O)CN2CCN(CC)CC2)s1,0,0.1735011,15963 -161579,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1,0,0.52918243,3027 -161581,CCOC(=O)N1CCN(CCc2ccccc2)CC1,0,0.157055,17160 -161591,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cccc(Cl)c1,0,0.22493741,12533 -161610,O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2,0,0.45630103,4359 -161612,c1ccc(OCCCn2ccnc2)cc1,0,0.23092583,12172 -161619,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.52537173,3097 -161628,O=C(CCSc1ccc(Cl)cc1)NC1CCCC1,0,0.2529545,10934 -161641,Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12,0,0.72181857,906 -161675,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1,0,0.45246974,4430 -161681,COC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.14282209,18141 -161686,Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.20977649,13443 -161722,CC(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1,0,0.69744825,1088 -161730,CC(C)(C)c1ccc(/C=N/Nc2nncn2N)cc1,1,0.26646477,10282 -161734,COc1ccccc1N1CCN(CCc2ccccc2)CC1,0,0.34045902,7241 -161737,O=[N+]([O-])c1ccccc1/C=C/CN1CCC(O)CC1,0,0.21784627,12965 -161751,CCOC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1,0,0.28230932,9533 -161755,CCCc1ccc(OCC(O)CN2CCCC2)cc1,1,0.24108693,11567 -161767,Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1,0,0.3763808,6177 -161769,CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C,0,0.2634233,10453 -161793,CCCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3,0,0.24290563,11454 -161799,CCOC(=O)Cc1csc(NC(=O)CN2CCN(c3ccccc3)CC2)n1,0,0.12959625,19070 -161804,COc1ccc(Br)cc1CN1CCCCCC1,0,0.29601756,8940 -161821,Cc1cccc(CC(=O)Nc2cccnc2)c1,0,0.1621887,16794 -161824,O=S(=O)(c1ccccc1)N1CCN(CCc2ccccc2)CC1,0,0.2503749,11060 -161846,COc1ccc(CC(C)NCCC(c2ccccc2)c2ccccc2)cc1,0,0.61529535,1893 -161871,COc1cc(C(=O)NCCCCc2ccccc2)cc(OC)c1OC,0,0.2455187,11313 -161878,COc1cccc(OCCCn2ccnc2)c1,0,0.22765164,12380 -161882,Cc1oc(/N=C/c2ccccc2)c(C#N)c1C,0,0.5700625,2459 -161884,CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,0,0.2820798,9552 -161900,O=C(CNC(=O)c1ccccc1F)c1ccccc1,0,0.23804255,11744 -161902,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccccc1,0,0.12483054,19401 -161915,COc1ccccc1/C=C/c1nc(C#N)c(N(C)C)o1,1,0.86695975,127 -161923,O=C(Nc1ccccc1Cl)C1C(c2ccccc2)C1(Cl)Cl,0,0.4679595,4118 -161926,Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl,1,0.7540839,691 -161946,Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccccc3)ccc12,0,0.27800614,9727 -161973,CN1CCCN(C(=O)c2cccc(Cl)c2)CC1,0,0.19169748,14636 -161977,COc1ccc(NC(=O)NCCN2CCN(c3cc(OC)ccc3OC)CC2)cc1,0,0.28096816,9612 -161995,Fc1ccccc1OCCCCN1CCCCC1,0,0.22707878,12411 -162002,CN(Cc1ccccc1)C(=O)c1cccnc1,0,0.16871355,16337 -162003,Cc1cccc(CN2CCSCC2)c1,0,0.23893444,11697 -162004,N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O,0,0.5572656,2618 -162011,CSc1ccc(CN2CCCCCC2)cc1,0,0.2773652,9766 -162014,COc1cc(C(=S)N2CCCC2)ccc1OCC(N)=O,0,0.15226431,17470 -162028,COc1ccc(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)cc1,0,0.16116904,16861 -162043,Clc1nccnc1N/N=C/c1ccc(Br)cc1,0,0.56052685,2579 -162051,CCC(NC(=O)C1CCCO1)c1ccccc1,0,0.20289858,13903 -162057,COc1ccc(N2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)cc1,0,0.33446467,7440 -162060,O=C(/C=C/c1ccccc1Cl)N1CCOCC1,0,0.4058992,5442 -162097,Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1,1,0.75533974,683 -162103,Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1Cl,0,0.16000563,16938 -162110,COC(=O)c1ccsc1NC(=O)CN1CCN(c2ncccn2)CC1,0,0.18866065,14874 -162128,Cc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1,0,0.30810735,8465 -162139,Cc1ccccc1CC(=O)NCCN1CCOCC1,0,0.09369318,21378 -162152,Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1,0,0.1651957,16574 -162153,O=C(CN1CCN(Cc2ccccc2)CC1)NCc1ccc(Cl)cc1,0,0.43000615,4924 -162160,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.13509153,18663 -162162,CCN1CCN(Cc2cccnc2)CC1,0,0.21923669,12880 -162191,Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1F,0,0.19624268,14320 -162195,Cc1ccc(OCC(=O)N2CCCCCCC2)cc1C,0,0.13581276,18622 -162207,c1ccc(Cn2nnc3ccccc32)cc1,0,0.2158859,13085 -162229,Cc1ccc(C)c(C(C)NC(=O)Cc2cccs2)c1,0,0.2031508,13889 -162233,COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)c1,0,0.18450452,15188 -162236,CCOc1ccccc1NC(=O)NCCN1CCCCC1,0,0.16319439,16723 -162249,Cc1ccc(CC(=O)NCCN2CCCCC2)cc1,0,0.14427604,18038 -162262,COc1ccc(CCC(=O)Nc2nccs2)cc1,0,0.19266194,14577 -162285,O=Cc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,0,0.5614182,2568 -162297,OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.47789463,3916 -162323,CCOc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.23893951,11696 -162349,Cc1cccc(C)c1OCC(=O)Nc1ccncc1,0,0.16575219,16531 -162355,O=c1[nH]c(/C=C/c2cccc(Br)c2)nc2ccccc12,0,0.92742187,37 -162356,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)Nc1ccccc1,0,0.43433675,4823 -162357,Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.4494516,4486 -162367,CC1CC1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.38237083,6035 -162373,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(F)cc2)cc1,0,0.21256047,13284 -162375,NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.73888314,794 -162382,Cc1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1[N+](=O)[O-],0,0.62891555,1735 -162429,CCOC(=O)c1cnc2c(ccc3ccccc32)c1N,0,0.67892694,1225 -162456,CC(=O)CCc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.58344775,2289 -162460,CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1,0,0.7065849,1019 -162473,COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC,0,0.70127434,1062 -162481,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1,0,0.08389178,21898 -162494,O=C(NCC1CCCCC1)c1cccnc1,0,0.18959455,14807 -162502,CC(C)(C)CN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO,0,0.37086585,6302 -162518,CCn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.11346653,20170 -162526,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(OC)c1,0,0.18593201,15070 -162545,Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1,0,0.3197405,7987 -162549,O=C(Nc1ccccc1NC(=O)c1ccccc1F)c1ccccc1F,0,0.31008685,8376 -162552,CC1Cc2ccccc2N1C(=O)c1ccc(Br)o1,0,0.23536378,11912 -162557,CC(C)Sc1nc2ccccc2n2cnnc12,0,0.20800759,13548 -162568,CC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1,0,0.7273257,859 -162601,COc1cccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)c1,1,0.9102992,55 -162606,CCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1,0,0.15445,17330 -162618,O=C(O)Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1,0,0.1577958,17119 -162623,CCCCNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.12688588,19269 -162640,COc1ccc(CC(=O)NCc2ccccc2)cc1OC,0,0.22464983,12547 -162642,O=[N+]([O-])c1ccc(-c2ccc(/C=N/n3cnnc3)o2)c(Br)c1,0,0.23384726,11990 -162649,CN(Cc1ccccc1)C1(CNC(=O)CCC(F)(F)F)Cc2ccccc2C1,0,0.24197659,11512 -162691,Cc1ccc(CN2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.3131911,8238 -162700,O=C(O)CCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2,0,0.21202345,13323 -162701,Cc1ccccc1CC(=O)N1CCCC1,0,0.10380402,20798 -162702,COc1cccc(C(C)NC(=O)C2CCCC2)c1,0,0.16732076,16412 -162731,COc1ccc(CC(=O)Oc2ccccc2C)cc1,0,0.35239288,6844 -162734,Cc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1,0,0.19461547,14436 -162741,O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nsnc12,0,0.3436062,7142 -162743,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccc(F)cc1,0,0.15364562,17392 -162757,COc1ccccc1NC(=O)C(NC(=O)c1ccc(C)cc1)c1ccccc1,0,0.27533177,9858 -162758,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Br)cc1F,0,0.21098253,13371 -162795,CC(=O)Nc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.13305189,18821 -162804,CCC(C)c1ccc(C(CC)NC(=O)C2CCCO2)cc1,0,0.271253,10063 -162829,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1,0,0.43075246,4908 -162837,CCOc1cccc(CN2CCCC(N3CCc4cc(OC)c(OC)cc4C3)C2)c1O,0,0.6326718,1685 -162838,O=C(c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.12383002,19472 -162839,CC1CN=C(NCc2ccccc2Cl)S1,0,0.21747532,12989 -162850,COCCNC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.12355302,19495 -162856,COc1ccc(CCNC/C=C/c2ccccc2)cc1,0,0.28843617,9271 -162859,O=C(Nc1ccccc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.24070272,11595 -162865,Cc1cc(C)c(OCCn2ccnc2)c(C)c1,0,0.35264176,6839 -162867,COc1cccc2cc(C(=O)Oc3ccccc3)c(=O)oc12,0,0.41466725,5255 -162873,CCOC(=O)C1(CCc2ccccc2)CCN(C(C)CSC)CC1,0,0.15684593,17180 -162879,O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.12176152,19620 -162883,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccccc2OC)CC1,0,0.3328221,7499 -162905,CSc1ncc(C(=O)Nc2ccccc2)cn1,0,0.18333289,15279 -162913,COc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1,0,0.10728072,20585 -162945,Cc1nn(-c2ccc(NC(=O)c3ccncc3)cc2)c(C)c1Cl,0,0.40890223,5372 -162960,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1C,0,0.09259549,21437 -162977,COC(=O)CCCC(=O)N(C)CC1CCCN(CCc2ccccc2C)C1,0,0.13567758,18627 -162978,COc1ccc(CNC(=O)c2cc3ccccc3o2)cc1OC,0,0.36910447,6355 -162994,CCOC(=O)C1CCN(CCCSc2ccccc2)CC1,0,0.21790172,12959 -163008,COc1ccc(CC(=O)Oc2ccc(C#N)cc2)cc1,0,0.25472918,10850 -163018,CC(C)=CCN1CCN(Cc2cn(C(C)C)c3ccccc23)CC1CCO,0,0.32453197,7790 -163019,CCOc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)ccc1O,0,0.58049804,2321 -163024,COc1cccc(N2CCN(CC(=O)NC(C)c3ccccc3)CC2)c1,0,0.22493854,12532 -163031,COCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.31722724,8076 -163034,COc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)cc(OC)c1,0,0.5593299,2596 -163062,C#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.30344272,8669 -163072,NC(=O)C1CCN(C(=O)CCSCc2ccc(Cl)c(Cl)c2)CC1,0,0.1032684,20829 -163081,Cc1ccc(C(C)NC(=O)c2ccncc2)c(C)c1,0,0.18133828,15435 -163086,CN1CCN(Cc2cccc3ncccc23)CC1CCO,0,0.25847274,10687 -163088,COC(=O)CCCNC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.07873285,22115 -163090,CCOc1ccc(C(=O)NCCN2CCCCC2)c(OCC)c1,0,0.22994089,12234 -163093,C=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.12824248,19185 -163098,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,0,0.16020612,16924 -163102,COC(=O)c1ccc(CN2CCCC(C(=O)c3ccccc3OC)C2)cc1,0,0.23231757,12091 -163103,CSCCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.10778107,20549 -163107,OCCC1CN(Cc2ccc(F)cc2)CCN1CCCc1ccccc1,0,0.37005943,6319 -163140,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1Cl,0,0.18980575,14792 -163166,OCCOCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21,0,0.6476466,1522 -163171,Cc1csc(NC(CO)c2nc3ccccc3n2CCOCCO)n1,0,0.31197762,8282 -163172,CCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O,0,0.36858106,6368 -163186,O=C1c2cc(S(=O)(=O)N(CCO)CCO)ccc2-c2ccc(S(=O)(=O)N(CCO)CCO)cc21,0,0.34352615,7146 -163195,CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.2213154,12743 -163196,CCCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.13681883,18555 -163198,CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1,0,0.160959,16877 -163201,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2)C1,0,0.19822297,14186 -163205,O=C(O)CCC(=O)Nc1ccc(OCC2CCCO2)cc1,0,0.09498029,21307 -163208,CCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21,0,0.23657599,11830 -163235,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C)c(C)c2)CC1,0,0.188947,14851 -163247,COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(C)=O)cc1OC,0,0.40026546,5611 -163252,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2)CC1,0,0.14206345,18189 -163259,CCC(=O)Nc1ccc(OCC2CCCO2)cc1,0,0.15907873,17018 -163281,Cc1ccc(C)c2c1N(Cc1ccccc1)C(=O)C21OCCO1,0,0.5151757,3257 -163284,Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.60152906,2053 -163288,CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1,0,0.12160733,19628 -163318,COc1cc(N=Cc2c(CO)cnc(C)c2O)cc(OC)c1OC,0,0.6476373,1523 -163319,CCN(CC)C(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.36363828,6503 -163332,Cc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2C)cc(C(=O)O)c1,0,0.27936313,9673 -163355,COc1ccccc1Nc1nc(C)cc(C)n1,0,0.33897677,7303 -163358,COc1ccccc1CNc1ncccn1,0,0.20909534,13486 -163361,COc1ccc(CC(=O)Nc2cccnc2)cc1,0,0.16172451,16823 -163363,COC(=O)C(Cc1ccccc1)NC(=O)CC(C)CC(=O)Nc1ccc(C)cc1,0,0.08551954,21817 -163381,O=C(c1ccc2ccccc2n1)N(CCO)Cc1ccccc1,0,0.4866737,3752 -163386,O=P(C(=NCCO)NO)(N1CCOCC1)N1CCOCC1,0,0.19153428,14652 -163396,CC(=O)NC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.24980387,11084 -163399,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(C)c1,0,0.50142354,3487 -163403,COc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC,0,0.34013733,7256 -163409,CC(CCc1ccccc1)NC(=O)CCC(=O)N1CCC(C(=O)O)CC1,0,0.041672245,23020 -163412,COc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC)c1,0,0.4496724,4477 -163417,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(Cl)cc1,0,0.5006707,3502 -163422,COc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C,0,0.6463733,1542 -163432,COc1ccc(CNC(=S)Nc2ccccc2F)cc1,0,0.341538,7204 -163445,O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1,0,0.6802987,1212 -163453,CCC(CC)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.15685818,17178 -163469,CC1(C)CC(NC(=O)Cc2ccccc2)CC(C)(C)N1,0,0.12568246,19347 -163489,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(F)cc1,0,0.22713101,12409 -163495,COc1ccc(Cl)cc1C(=O)Nc1nc(C)cc(C)n1,0,0.33013853,7599 -163498,COc1ccccc1NC(=S)NCc1ccccc1Cl,0,0.35454768,6784 -163508,O=C(O)c1ccc(NC(=O)c2ccccc2Br)c(NC(=O)c2ccccc2Br)c1,0,0.487467,3730 -163516,Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)n1,0,0.27535555,9855 -163530,CCOC(=O)C(C(=O)N(C)Cc1ccccc1)C1CCCCC1,0,0.24773604,11175 -163540,COc1cccc(/C=N/c2nc3ccccc3[nH]2)c1O,0,0.7226953,900 -163544,O=C(O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.6468555,1535 -163632,CCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.19537394,14388 -163637,CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.3050048,8590 -163660,COC(=O)c1ccc(C[n+]2ccccc2)cc1,0,0.16881858,16326 -163664,CCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.22964816,12254 -163675,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-],1,0.15584582,17242 -163698,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.1717576,16103 -163710,COc1ccc(N2C(=O)CC(Cc3ccccc3OC)C2=O)cc1,0,0.26078317,10583 -163718,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.38073203,6081 -163728,O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCCC3)c(O)ccc12,0,0.55606425,2630 -163736,COc1cccc2c(N/N=C/c3ccccc3)cc(C)nc12,0,0.847751,177 -163737,Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1,0,0.19316211,14542 -163738,COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Br,0,0.43385074,4843 -163743,Cc1ccc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.11528164,20061 -163746,COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])cc1OC,0,0.3164412,8113 -163761,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1,0,0.20022792,14060 -163784,Cc1ccc(NC(=O)COCC(=O)Nc2ccc(F)cc2)cc1,0,0.12223382,19583 -163786,N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)NCc1ccccc1,0,0.51518387,3256 -163791,COc1ccc(C(=O)NNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.14426082,18040 -163806,COc1ccc(OC)c(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,0,0.19809665,14191 -163811,CCN(CC)c1ccc(/C=N/NC(=O)c2cc3ccccc3[nH]2)cc1,0,0.7813926,500 -163814,Fc1ccc(CNCCc2c[nH]c3ccccc23)cc1,0,0.4672839,4133 -163822,NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.28212228,9548 -163830,COc1ccc(CCNC(=O)c2cccs2)cc1,0,0.20093217,14028 -163845,Nc1nnnn1/N=C/c1cccc(Br)c1,0,0.33970386,7267 -163863,Cc1ccc(C)c(NC(=O)c2cc(C)nc3ccccc23)c1,0,0.7493289,726 -163871,Cc1cc(=O)[nH]c(N/N=C/c2cccc(Br)c2)n1,0,0.67003214,1301 -163881,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccc2ccccc12,0,0.2953514,8977 -163882,COc1cc(/C=C/C(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.6102646,1955 -163886,O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1,1,0.6103353,1952 -163912,CCOc1ccccc1NC(=O)CCCc1ccc(OC)c(C)c1,0,0.38816315,5886 -163913,Cc1ccc(NC(=O)CSc2cccc3cccnc23)c(C)c1,0,0.44474003,4592 -163915,O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ccccc1,0,0.41554064,5233 -163954,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.18494938,15147 -163964,COC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.3287061,7648 -163968,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC,0,0.28246656,9521 -163984,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Cl,0,0.16153637,16836 -163988,CCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.21676147,13034 -164001,Cc1ccc(NC(=O)CN2CCOCC2)cc1C,0,0.15933478,17002 -164017,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1,0,0.34052995,7236 -164018,O=C(Cc1ccc(F)cc1)NC1CCCCCC1,0,0.15044625,17608 -164030,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,0,0.60539734,2013 -164040,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.05060281,22917 -164080,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.13268015,18854 -164096,Cc1ccc(CNc2nc3ccccc3n2C)o1,0,0.41152745,5316 -164115,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.51474446,3270 -164123,COC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1,0,0.35999444,6610 -164124,CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2,0,0.4026536,5540 -164127,CC(Cc1ccccc1)NC(=O)c1ccc(N)cc1,0,0.24079847,11588 -164142,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1,0,0.2059372,13691 -164144,COc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1OC,0,0.22662887,12438 -164152,O=C(O)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.3009516,8759 -164174,CCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C,0,0.49705085,3562 -164191,Cn1c(C(=O)NN)cc2cc(Oc3ccccc3)ccc21,0,0.50280017,3465 -164209,CCOC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.2123604,13298 -164216,O=S(=O)(NCc1cccnc1)c1ccc(Cl)cc1,0,0.23558193,11897 -164230,COC(C(=O)Nc1ccc(NC(=O)C(OC)c2ccccc2)cc1)c1ccccc1,0,0.3247907,7780 -164268,COc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.3977319,5685 -164291,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1,1,0.5230253,3137 -164295,CC(c1ccccc1)n1c(CCCO)nc2ccccc21,0,0.3010437,8750 -164303,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2)cc1,0,0.15871286,17052 -164304,COc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.16278273,16757 -164321,Cc1cccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.20706071,13610 -164336,O=C(OCCN1CCCCC1)c1cccc(Cl)c1,0,0.24082315,11585 -164337,CC(c1ccccc1)C(CC(=O)O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2332848,12034 -164339,O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.32502195,7768 -164345,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O,0,0.59722847,2121 -164376,CCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.46392992,4207 -164395,COc1ccc(C(=O)Nc2cc(C)on2)c(OC)c1,0,0.25000829,11080 -164411,COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.5062952,3409 -164415,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0.2237253,12608 -164428,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.5767301,2371 -164432,CCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3428519,7166 -164435,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15235373,17464 -164438,CN(C)c1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.6294971,1724 -164491,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cccc(C)c1,0,0.19355309,14521 -164493,Cc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1,0,0.18461905,15179 -164523,Cc1cc(C)n(CC(O)COc2ccccc2Br)n1,0,0.19943394,14111 -164544,O=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.20378925,13844 -164561,O=C(O)CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.04487282,22987 -164571,CCOc1ccc(N=Cc2ccc3ccccc3c2)cc1,0,0.7654605,610 -164573,COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.3393747,7276 -164575,COc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O,0,0.29318625,9072 -164589,O=C(Nc1nnc(Cc2ccccc2)s1)Nc1ccccc1F,0,0.30203512,8721 -164596,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.2860877,9363 -164603,O=C(Nc1ccc2[nH]ncc2c1)c1ccc(F)cc1,0,0.38004783,6095 -164626,CC(CCN1CCN(CCO)CC1)c1ccccc1,0,0.23491345,11937 -164630,CC(=O)Nc1nnc(/C=C/c2cccc([N+](=O)[O-])c2)s1,0,0.73165727,834 -164648,COc1ccc(C(=O)C=CNNC(=O)c2ccc(Cl)cc2)cc1,1,0.6301738,1710 -164651,CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1,0,0.76853096,577 -164669,Cc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12,0,0.5107437,3326 -164683,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1,0,0.546329,2785 -164694,Nc1cc[n+](CC(=O)c2ccccc2)cc1,0,0.29718688,8897 -164704,CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1,0,0.25549158,10817 -164707,CSc1nc(O)c(C(c2ccc(O)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.55419433,2658 -164710,O=C(Nc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O,0,0.21147893,13347 -164721,COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2,0,0.47609892,3947 -164739,COc1ccc(NC(=O)CC(C)CC(=O)NCc2ccccc2)c(OC)c1,0,0.07259125,22364 -164753,Oc1ccc2ccccc2c1CNc1ccc(Br)cn1,0,0.7846031,480 -164781,CCOC(=O)C1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1,0,0.22162779,12727 -164784,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O,0,0.44361407,4621 -164806,CC1(C)CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1,0,0.21362692,13223 -164808,CC1(C)CC(=O)N(c2ccc(C#N)cc2)C(=O)C1,0,0.107133895,20592 -164809,CCOc1ccc(C(=S)N2CCCC2)c(OCC)c1,0,0.2336455,12009 -164840,O=C(Cc1cccc2ccccc12)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.27482554,9881 -164846,COc1ccc(CN2CCc3ccccc3C2)cc1Br,0,0.4924777,3639 -164852,N#C/C(=C\c1cccc(O)c1)C(=O)N1CCCCC1,1,0.5120352,3307 -164855,Cc1ccnc(OC(C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1,0,0.7767296,524 -164863,O=C(O)COc1ccc(Br)cc1/C=N\Nc1ccccn1,0,0.43556997,4804 -164883,COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.38859183,5880 -164894,COC(=O)C(NC(=O)c1ccccc1C(=O)O)c1ccc2ccccc2c1,0,0.1525382,17453 -164951,O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccncc1,0,0.20361693,13854 -164955,COC(=O)COc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cccc1OC,0,0.50668716,3398 -164962,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccs1,0,0.21670596,13038 -164963,O=C(N/N=C/c1cc2c(c([N+](=O)[O-])c1)OCO2)c1ccncc1,0,0.23999627,11640 -164967,C/C(=C\c1ccccc1)CN1CCN(C)CC1,0,0.32207108,7905 -164974,CCOc1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1,0,0.5559715,2633 -164976,CCOC(=O)c1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C,0,0.46794686,4120 -164977,CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)O)nc2s1,0,0.34155133,7203 -164982,Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1Cl,0,0.4917305,3655 -165001,Cc1cc(-c2ccccc2)c2c(=O)n(-c3ccccc3)[nH]c2n1,0,0.7086934,1001 -165028,COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.2630387,10471 -165034,CC(=O)NNc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.21799849,12954 -165038,N=c1n(N)c2ccccc2n1CC(=O)c1ccc(Br)cc1,0,0.463867,4209 -165053,Cc1ccc(OCC(=O)Nc2ccccc2C(N)=O)cc1,0,0.1757304,15824 -165073,NCCSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.3376546,7337 -165102,COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S,0,0.6080002,1981 -165115,Cc1cc(COc2ccccc2)oc1C(=O)O,0,0.15638556,17208 -165120,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1,0,0.575689,2387 -165126,O=C(Nc1cccc2c1CCCC2)c1ccccc1Cl,0,0.4868577,3747 -165127,N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1cccnc1,0,0.76735616,589 -165134,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2OC(C)C)cc1,0,0.5835963,2286 -165139,Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.5524998,2687 -165151,O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.1800323,15519 -165158,CC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1,1,0.51285106,3297 -165171,O=C(Nn1cnnc1)c1ccc(Cl)c(Cl)c1,0,0.199005,14136 -165174,Cc1nc2ccccc2n1Cc1ccccc1Br,0,0.42433846,5045 -165175,COc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1,0,0.44814426,4518 -165181,COc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1,0,0.47077188,4055 -165184,COc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1,0,0.4095855,5363 -165187,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O,1,0.66958207,1304 -165189,COc1cccc(NC(=O)c2cc3ccccc3cc2OC)c1,0,0.68139577,1205 -165191,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCN(C)CC1,0,0.11104388,20332 -165192,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1,0,0.676641,1248 -165213,COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(C)=O)c3)cc2c1,0,0.5501774,2729 -165225,O=S(=O)(NCC1CCCO1)c1ccc(Br)cc1,0,0.26561794,10331 -165237,Clc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.70381135,1040 -165250,OCc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.46601567,4154 -165256,CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1,0,0.116495,19992 -165259,CC(=O)Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1,0,0.3867641,5926 -165271,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.5924121,2175 -165287,NNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,1,0.07770516,22158 -165292,O=C(c1ccco1)N1CCN(Cc2ccccc2F)CC1,0,0.1516423,17525 -165299,Cc1ccccc1C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.21360719,13226 -165308,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1Br,1,0.39935112,5637 -165312,Cc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.31311703,8241 -165321,O=C(N/N=C/c1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.6620499,1381 -165331,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2,0,0.32289866,7857 -165332,Cc1oc(/N=C/c2cccc([N+](=O)[O-])c2)c(C#N)c1C,0,0.6477678,1519 -165361,COC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.14631096,17896 -165364,O=C(Cn1cnc2ccccc21)Nc1ccccc1-c1ccccc1,0,0.5591463,2597 -165368,Cc1ccccc1NC(=O)c1cccnc1,0,0.17100722,16163 -165378,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.2546605,10852 -165388,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1,0,0.70734566,1008 -165397,CCc1ccccc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.11081398,20347 -165417,COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1,0,0.3159264,8128 -165418,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1Br,0,0.22290394,12659 -165445,Cc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1C,0,0.15895952,17027 -165457,C=CCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.22290905,12657 -165507,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1,0,0.093877174,21373 -165509,O=Cc1c(Nc2ccccc2Cl)nc2ccccn2c1=O,0,0.5881237,2234 -165530,COc1ccc2oc(=N)c(C(=O)Nc3ccc(Cl)cc3)cc2c1,0,0.81817806,296 -165545,O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1Cc1ccccc1,0,0.8448386,187 -165558,CCCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.27302563,9962 -165562,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22162238,12728 -165566,CC(=O)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C)=O)ccc1-2,0,0.34627932,7056 -165567,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.13944346,18372 -165574,COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1,0,0.5931581,2164 -165584,O=C(COc1ccccc1Cl)Nc1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)O)c1,0,0.3275296,7682 -165595,CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.29281405,9091 -165611,CC1=C(C(=O)OC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.33456394,7437 -165618,COC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.35234225,6846 -165629,COc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.2219744,12712 -165638,CCOc1ccc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)cc1,0,0.6081973,1977 -165661,O=C(NCCNC(=O)c1ccccc1O)c1ccccc1O,0,0.22356549,12617 -165665,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1,0,0.49637744,3576 -165675,COc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.24239711,11482 -165679,COc1ccccc1C(=O)Nc1nc2ccccc2s1,0,0.5541903,2659 -165705,O=C(CN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.32391322,7814 -165709,COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.25534928,10823 -165731,Brc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.725426,881 -165733,[S-]c1nnc(-c2ccc(Br)cc2)n1-c1ccccc1,0,0.4585757,4308 -165737,CC(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.20763935,13570 -165748,CCOc1c(Cl)cc(CNc2nnnn2C)cc1OC,0,0.40717807,5411 -165751,CCCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.5386088,2886 -165759,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccccc3)ccc21,0,0.20628858,13659 -165766,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)cc1,0,0.37876958,6117 -165767,Cc1c(NC(=O)C(C)C)cccc1-c1nc2ncccc2o1,0,0.19900662,14134 -165769,O=C(NC1=NCCS1)c1ccccc1,0,0.17261373,16022 -165772,CCOc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1,0,0.53375256,2960 -165804,O=C(O)Cn1nc(-c2ccccc2)cc1-c1ccccc1,0,0.2217518,12722 -165858,COc1cc(NC(=O)CCN2CC(C)OC(C)C2)cc(OC)c1,0,0.16829877,16357 -165883,CN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,0,0.4573585,4336 -165896,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cccc(O)c2)C1=O,1,0.7766902,525 -165898,Cc1ccc2nc(-c3ccc(O)cc3)oc2c1,0,0.44237953,4652 -165905,CCOc1ccc(Cl)cc1CNc1nnnn1CC,0,0.28966612,9209 -165938,COc1ccccc1N1C(=O)C(Cl)=C(N2CCCC2)C1=O,0,0.43419623,4827 -165950,COc1cccc(CCc2nnc(N)s2)c1,0,0.199969,14072 -165954,CCCn1nnnc1NCc1ccc(CC)cc1,0,0.21480064,13150 -165958,O=C(O)CCCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.21101403,13367 -165966,CCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.16713908,16432 -165975,CN(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15605024,17230 -165988,O=C(O)c1ccccc1OCCN1CCCC1=O,0,0.06741201,22542 -166012,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(OC)cc1,0,0.09407031,21361 -166015,Cc1ccccc1Nc1c(C)c(C)nc2ncnn12,0,0.3666642,6428 -166022,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1,0,0.17051817,16205 -166023,COc1cc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc(OC)c1OC,0,0.5998504,2085 -166041,CCn1nnnc1NCc1ccc(Cl)cc1,0,0.29498532,8993 -166046,CC(=O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.24868572,11135 -166081,CCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C,0,0.15689567,17175 -166090,COc1nc(N(C)C)nc(N(C)c2cc(Cl)cc(Cl)c2)n1,0,0.50844145,3367 -166094,COc1cc2c(cc1OC)C(c1ccccc1O)NCC2,0,0.5399441,2874 -166095,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.2626824,10485 -166134,Cc1ccccc1N=Nc1c(O)n(C)c2ccccc12,0,0.6563704,1438 -166145,CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)COC)cc1,0,0.4073345,5408 -166149,O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(F)cc1,0,0.43401656,4835 -166154,O=S(=O)(Nc1ccccn1)c1ccc(Br)cc1,0,0.20719971,13596 -166170,COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1Cl,0,0.24297498,11451 -166178,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1C,0,0.11694951,19949 -166187,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C,0,0.3499459,6915 -166188,COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1,0,0.23689991,11811 -166189,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)Cc1ccccc1,0,0.357402,6687 -166205,COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(OC)c1,0,0.47715575,3923 -166248,CCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.5513219,2707 -166250,COc1ccc(NC(=O)c2cccnc2)cc1OCC(C)C,0,0.18553254,15101 -166258,Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1C,0,0.23325473,12037 -166278,Cc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)c(C)c1,0,0.2528509,10940 -166292,Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1,0,0.6231742,1792 -166308,CCOc1ccccc1NCc1nnc(-c2ccccc2)o1,0,0.24733354,11212 -166319,O=C(NC1=NCCS1)c1cc(Cl)ccc1Cl,0,0.31280473,8251 -166326,CCOC(=O)Cn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nnc1=O,0,0.2795989,9660 -166329,COc1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.2952321,8980 -166345,COc1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1OC,0,0.15995091,16943 -166354,Cc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.47293523,4008 -166359,CCCCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.68496674,1174 -166363,Cc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1,0,0.47440788,3979 -166374,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1,0,0.5392057,2884 -166376,CCOC(=O)c1cnc2cc(-c3ccc(Br)cc3)nn2c1C,0,0.47501323,3969 -166380,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.3025268,8703 -166395,CC1CCCC(N2CCN(C(=O)c3ccccc3F)CC2)C1,0,0.10616852,20671 -166420,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.22979088,12241 -166424,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(F)c1,0,0.6618707,1383 -166432,COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1,0,0.532534,2983 -166435,O=C(NCc1ccc(F)cc1)c1cccs1,0,0.14762478,17807 -166437,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.22556442,12492 -166476,Cc1nc(NN)nc(NCc2ccccc2)n1,0,0.3157805,8134 -166481,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2210618,12758 -166483,COc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.13191582,18902 -166487,CCN(CC)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09038687,21567 -166514,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.20527397,13742 -166515,Cc1cc(C)cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.34734353,7018 -166518,Nc1cc(N)nc(SCc2cccc(F)c2)n1,0,0.36802286,6385 -166538,CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.44019032,4697 -166546,Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,0,0.22068784,12786 -166563,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1,0,0.45136088,4443 -166578,COc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1,0,0.32072666,7945 -166580,O=C1NC(c2cccc(Cl)c2)Oc2ccccc21,0,0.5795954,2336 -166581,Cc1cccc(NC(=O)CN2CCOCC2)c1C,0,0.13184609,18905 -166585,OC1(c2ccccc2)CCNC2CCCCC21,0,0.27823573,9715 -166603,CC1CCc2c(c3ccccc3n2C(=O)CCl)C1,1,0.7655018,608 -166611,COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1F,0,0.17374228,15947 -166652,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.24849504,11145 -166673,N#CCCn1cc(C(=O)O)c(-c2ccc3ccccc3c2)n1,0,0.22722596,12407 -166675,COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.40485293,5471 -166676,O=C(NCc1ccc2c(c1)OCO2)C1CCCCC1,0,0.13238315,18873 -166686,O=C(CSc1cccc2cccnc12)Nc1ccccc1F,0,0.28616562,9362 -166690,CCOC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.19130883,14667 -166692,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)cc1,0,0.70749253,1006 -166719,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C)c(C)c1,0,0.41075686,5335 -166757,COc1ccc(OC)c(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.39574432,5729 -166758,Cc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1C,0,0.09711389,21179 -166762,COc1ccc(C(=O)NCCc2ccccc2)cc1[N+](=O)[O-],0,0.17587349,15813 -166769,CCCn1nnnc1NCc1ccccc1F,0,0.18364586,15254 -166783,COC(=O)c1ccc(COc2ccc(C#N)cc2)o1,0,0.21911845,12888 -166789,COc1ccccc1NC(=O)CNC(=O)c1ccc(Br)o1,0,0.11321833,20185 -166798,N#CCCn1cc(C(=O)Nc2ccccn2)c(-c2ccccc2)n1,0,0.16501924,16587 -166811,CCC(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.06602415,22594 -166857,Cn1c(SCc2cccc(Br)c2)nnc1-c1ccncc1,0,0.26861978,10189 -166866,Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1Cl,0,0.6164736,1874 -166884,COc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1,0,0.43081078,4907 -166891,Cn1ccnc1CC(O)(c1ccccc1)c1ccccc1,0,0.2186878,12907 -166893,Cc1ccc(NC(=O)Cn2ccnc2)cc1C,0,0.15722954,17148 -166899,COc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,0,0.5336962,2963 -166906,CCCOc1ccc(N2C(=O)CC(SCC(N)C(=O)OCC)C2=O)cc1,0,0.23823367,11734 -166917,C=CCN(CC=C)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.42111012,5114 -166918,Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc(F)c1,0,0.53772193,2900 -166950,COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1,1,0.8669218,128 -166960,COc1ccc2c(c1)nc(CN1CCN(CCO)CC1)n2C,0,0.28107506,9604 -166974,O=C(Nc1ccc(Cl)cc1)Nn1cnnc1,0,0.18560122,15093 -166991,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.22058706,12794 -167002,CC(=O)N1c2ccccc2CCc2ccc(N)cc21,0,0.39455396,5758 -167021,Cc1cccc(NCc2c(O)ccc3ccccc23)n1,0,0.66490334,1343 -167032,CCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.21826556,12940 -167034,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,0,0.101212725,20943 -167037,O=[N+]([O-])c1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1,0,0.75821185,664 -167041,CCCc1cc(=O)n2[nH]c(-c3cccc(Br)c3)cc2n1,0,0.50319046,3460 -167045,Cc1ccccc1OCC(=O)Nc1cccc(Cl)c1C,0,0.25410306,10879 -167053,CCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.25313482,10924 -167054,COc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.08439536,21874 -167063,CCCc1nc(NCCCOCC)c2nnn(Cc3ccccc3)c2n1,0,0.42631868,5001 -167072,COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)c(OC)c1,0,0.65362966,1464 -167082,CCn1nccc1C(=O)Nc1ccc(C)c(C)c1,0,0.25024092,11065 -167096,O=C1CC(=O)N(c2ccccc2)C(=O)N1c1ccccc1,0,0.3256126,7749 -167111,CC(=O)c1cn(Cc2ccccc2F)c2ccccc12,0,0.30462703,8608 -167124,CCOc1ccc(CNS(=O)(=O)c2cccs2)cc1OCC,0,0.22197933,12711 -167130,COc1cc(Br)c(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC,0,0.67671394,1247 -167145,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.21838227,12930 -167149,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCC(=O)O)cc1,0,0.448713,4503 -167153,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1[N+](=O)[O-],0,0.5081397,3369 -167164,CCOC(=O)c1ccc(NCc2cccnc2)cc1,0,0.23202881,12113 -167210,C#Cc1ccc([C@@H]2C=C(C(=O)NC3CC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.42363214,5063 -167211,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.40115833,5582 -167228,O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.31938747,7998 -167230,CC(=O)n1cc([C@H]2C=C(C(N)=O)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0,0.45673445,4349 -167236,CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CC2)[C@H]1CCCO,0,0.30957583,8400 -167246,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](C)[C@H]1CCCO,0,0.30304968,8682 -167256,O=C(NCc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.28391892,9449 -167258,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.6413579,1596 -167260,COC(C/C=C/C(=O)[C@@H](C)OCc1ccccc1)OC,1,0.2030703,13893 -167261,COC(C[C@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC,0,0.13010852,19029 -167278,C[N+]1(CC(O)c2ccccc2)CCCCCC1,0,0.23880951,11704 -167283,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1,0,0.20983572,13438 -167288,O=C(Cn1nc(Cl)nc1Cl)c1ccc(F)cc1,0,0.42065665,5126 -167291,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1,0,0.318463,8027 -167314,CCN(CC)c1ccc(CNc2nnnn2C)cc1,0,0.28768107,9309 -167316,CN(C)c1ccc(CNCC2CCCO2)cc1,0,0.2037569,13847 -167323,COc1cc(CNCc2ccncc2)cc(OC)c1OC,0,0.3484756,6973 -167332,Fc1ccc(CNCC2CCCO2)cc1,0,0.17459686,15889 -167333,Clc1ccccc1CNCC1CCCO1,0,0.20486026,13773 -167338,Fc1ccc(CNc2ccccn2)cc1,0,0.17812704,15666 -167350,O=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1,0,0.3851638,5964 -167355,CCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.53802466,2898 -167360,Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.22694275,12419 -167367,Cc1ccccc1NC(=O)C1CCC(=O)N1,0,0.09033791,21570 -167399,C=CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.52275366,3143 -167428,COC(=O)COc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.11187554,20282 -167440,COC(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.19632946,14315 -167441,Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.36166695,6553 -167449,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.49709716,3559 -167456,CCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.30560708,8560 -167457,Cc1ccccc1OCc1nc2ccccc2n1C,0,0.45082363,4455 -167478,CCOC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.24477667,11349 -167481,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)no1,0,0.33725423,7350 -167488,CC1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.051567502,22900 -167526,CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21,1,0.7030189,1049 -167533,Cc1cc(C)cc(C(=O)Nc2cccnc2)c1,0,0.24134317,11554 -167549,Cc1nc2ccccc2n1C(C)c1ccccc1,0,0.3083603,8453 -167550,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.10248721,20868 -167551,Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br,0,0.62089396,1815 -167554,COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,0,0.33303928,7494 -167556,CN1c2ccccc2Sc2cc(N)ccc21,0,0.53638375,2922 -167559,COc1ccc(F)cc1S(=O)(=O)NCC1CCCO1,0,0.16472514,16613 -167561,C=CCn1c(COc2ccccc2)nc2ccccc21,0,0.22758603,12385 -167616,Cc1ccccc1OCCn1c(=S)[nH]c2ccccc21,0,0.44458747,4595 -167618,Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1C,0,0.12840433,19170 -167647,CCOc1ccccc1N1CCN(C(=O)c2cccs2)CC1,0,0.30636194,8526 -167660,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC(C)=O)cc3)s2)cc1OC,0,0.3978781,5680 -167667,Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.23418835,11969 -167671,CCCn1c(N2CCN(C(=O)/C=C/C(=O)O)CC2)nc2ccccc21,0,0.27479982,9882 -167694,CCOc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1,0,0.57067984,2449 -167710,O=C(Nc1ccccc1Cl)c1ccc([N+](=O)[O-])o1,1,0.95063674,11 -167715,COc1ccc(Cl)cc1C(=O)Nc1cccnc1,0,0.28569603,9383 -167724,Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3F)CC2)n1,0,0.4929554,3631 -167745,CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1,0,0.4980243,3548 -167759,Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.27695742,9776 -167765,CCOc1cc(C)c(S(=O)(=O)NCc2ccccn2)cc1C,0,0.16448517,16632 -167769,CCc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.39893648,5654 -167770,COc1ccc(C(=O)NCc2ccc(C(=O)O)o2)cc1,0,0.062313955,22704 -167776,COc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.2016248,13986 -167806,Cc1cc(C)c(C(=O)NCCCN2CCOCC2)c(C)c1,0,0.18568364,15086 -167813,COc1ccccc1OCCSc1nc2ccccc2n1CC(O)CO,0,0.33906052,7296 -167816,Cc1ccccc1NCc1nc2ccccc2n1C,0,0.41509375,5242 -167819,O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl,0,0.3249564,7772 -167825,Cc1cc(NCc2ccccc2)c2ccccc2n1,0,0.60603595,2007 -167828,Fc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.5077629,3380 -167830,CN(C)CCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.346577,7044 -167836,CC(C(=O)Nc1ccccn1)c1ccccc1,0,0.13121518,18960 -167837,C=C(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24523579,11329 -167839,COc1cc(CNCc2ccco2)cc(OC)c1O,0,0.4099442,5354 -167846,O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1,0,0.24588452,11293 -167852,CCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.45814273,4319 -167857,COCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.11173014,20293 -167863,COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.26261604,10489 -167871,C=CCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,1,0.5011609,3494 -167892,COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C,0,0.30345988,8667 -167900,CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1,0,0.25883842,10674 -167902,CC1(C)CC(NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)N1,0,0.22322814,12637 -167908,CCOc1cc(Cl)c(S(=O)(=O)NCCCn2ccnc2)cc1Cl,0,0.51848596,3188 -167916,COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1F,0,0.15045942,17607 -167917,CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1,0,0.44107583,4680 -167937,Cc1ccc(-c2csc3ncn(CC(=O)OC(C)C)c(=O)c23)cc1,0,0.31485593,8174 -167971,O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O,0,0.34903902,6948 -167995,Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1,0,0.13805196,18477 -167997,COc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.18621166,15046 -168002,Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Cl,0,0.29512066,8983 -168008,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCCO2)c1,0,0.1697629,16259 -168035,Clc1ccccc1CN1CCNCC1,0,0.3891147,5871 -168037,Cc1cc(C)cc(NC(=O)C[n+]2ccccc2)c1,0,0.18063682,15482 -168044,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(F)c1,0,0.55690026,2622 -168066,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.06643569,22582 -168095,CCOCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.27253842,9989 -168100,C/C(=N\NC(=O)C(C)Sc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.22946455,12267 -168103,CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)cc1)OCCO2,0,0.47295836,4007 -168110,CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.32960844,7622 -168140,Cc1ccc(Nc2ncnc3c2cnn3C)c(C)c1,0,0.4266931,4992 -168142,Cc1ccc(CC(=O)NCCN2CCOCC2)cc1,0,0.113933794,20148 -168159,O=C(Cc1cccs1)NCc1ccc(Cl)cc1Cl,0,0.30775145,8479 -168163,CCOc1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.5169772,3220 -168186,O=C(NC1CCNCC1)C1CCCCC1,0,0.1660035,16510 -168187,CC(=O)c1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.17976154,15542 -168192,O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.2612175,10561 -168205,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,0,0.3211427,7930 -168241,COc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.18399827,15227 -168243,COCCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.4319852,4884 -168246,CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc2c(c1)OCO2,0,0.2568732,10757 -168251,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.23662366,11825 -168252,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1cc(Cl)ccc1Cl,0,0.17067185,16191 -168267,CS(=O)(=O)Nc1nnc(CCc2ccccc2)s1,0,0.22632924,12449 -168318,Cc1cccc(OCC(O)CN2CCOCC2)c1,0,0.1577094,17124 -168339,Cc1cc[n+](CC(=O)Nc2ccccc2)cc1,0,0.21398886,13202 -168355,CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.14476593,17995 -168357,Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1,0,0.24442035,11367 -168361,COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.32418144,7807 -168363,O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1,0,0.28966808,9208 -168378,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1F,0,0.53848046,2888 -168386,COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCSC1,0,0.28200266,9559 -168408,CCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,1,0.2117861,13336 -168411,C[n+]1ccccc1/C=C/c1ccc(C#N)cc1,0,0.5197388,3175 -168430,CCc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.1601001,16931 -168436,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1C,0,0.12912114,19105 -168441,CCc1nc(C)cn1S(=O)(=O)c1ccc(Br)cc1,0,0.37358364,6237 -168443,COc1ccccc1CC1CC(=O)N(c2ccccc2)C1=O,0,0.2532841,10915 -168447,OCCNCC(O)CN1c2ccccc2Sc2ccccc21,0,0.4300867,4920 -168458,CCc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.41499892,5244 -168468,Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.15289171,17428 -168474,COc1ccc(OCC(O)CN2CCNCC2)cc1,0,0.15137,17544 -168485,Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c1,0,0.36998948,6323 -168494,Cc1ccc2cc(CNCCc3ccccc3C)c(=O)[nH]c2c1,0,0.6355943,1648 -168495,Cc1ccc(NC(=O)CSc2nncn2N)cc1C,0,0.117468014,19914 -168497,O=C(COc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.28513348,9406 -168509,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1,0,0.47703347,3925 -168512,Cc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.15289171,17429 -168517,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1,0,0.3631127,6516 -168524,Cc1cccc(OCCCCn2c(CO)nc3ccccc32)c1,0,0.39845708,5667 -168531,Cc1cccc(Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.20531274,13737 -168551,C#CCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.78295565,488 -168563,Cc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.09808014,21123 -168606,Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1Cl,0,0.43939126,4718 -168641,COc1ccc(OC)c(NC(=O)Cc2cccs2)c1,0,0.23881467,11703 -168651,Cc1cccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1O,0,0.506956,3393 -168661,CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15919156,17007 -168662,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.7866663,463 -168669,O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1F,0,0.15527095,17284 -168672,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)cc1,0,0.5899471,2208 -168692,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1F,0,0.7485914,733 -168704,CSc1ccccc1NC(=O)C1CC(c2ccccc2Cl)=NO1,0,0.36909285,6356 -168716,CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1,0,0.506222,3410 -168726,CCCNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.13925126,18387 -168728,COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1,0,0.489977,3677 -168730,CCOc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(C)(=O)=O,0,0.39649573,5715 -168763,Cc1ccc(OCC(O)CN2CCCC2)cc1,0,0.21847172,12925 -168774,Cc1cccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)c1,0,0.20539849,13734 -168789,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.5175397,3205 -168790,CCN(CC)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1,0,0.21079761,13387 -168802,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl,0,0.81596416,306 -168804,Cc1cc(C)n(C(=O)Cn2nc(C)c(Br)c2C)n1,0,0.16150312,16839 -168808,CNC(=O)/C(C#N)=C/c1ccc(OCCOc2ccccc2)cc1,0,0.5927438,2171 -168818,Cc1ccc2nc(C)cc(N/N=C/c3cccc(O)c3)c2c1,0,0.8658771,129 -168820,COc1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1,0,0.3861229,5942 -168826,CCOc1ccc(N2C(=O)CSC2=S)cc1,0,0.42112285,5113 -168830,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1,0,0.37026826,6316 -168832,Cc1c(Cl)cccc1NC(=O)C1COc2ccccc2O1,0,0.3014424,8739 -168839,COc1ccc(-c2nnc(NC(=O)c3c(OC)cccc3OC)s2)cc1,0,0.5967367,2128 -168848,COCCN(CCOC)c1nc(-c2ccccc2)nc2ccccc12,0,0.6047131,2018 -168856,COc1cc(C(=O)Nc2ccc3c(c2)ncn3C)cc(OC)c1OC,1,0.4693643,4082 -168863,CCOc1ccccc1NC(=O)CN1CCCCCC1,0,0.20846002,13524 -168880,CC1=C(C(=O)OCCC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.24423015,11379 -168881,COc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1,0,0.2709906,10077 -168897,COC(=O)c1ccc(N=C2SCC(=O)N2C)cc1,0,0.20701322,13615 -168901,COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1,0,0.556061,2631 -168904,CCCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.23146918,12140 -168923,COCCNC(=O)C(OC(=O)c1ccco1)c1ccc(OC)cc1,0,0.15155773,17526 -168934,CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12,1,0.562988,2549 -168940,COc1cc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC,0,0.16536145,16566 -168953,Cc1cc(C)c(S(=O)(=O)Nc2nnc(C(C)C)s2)c(C)c1,0,0.54188645,2843 -168963,Cc1cc(Nc2cccc(Cl)c2)c2ccccc2n1,0,0.70436746,1037 -168965,Cc1ccc(C)c(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.102765135,20853 -168967,COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,1,0.16461435,16622 -168968,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)CC1,0,0.5065396,3402 -168992,CC(C)CNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.123674765,19486 -169013,NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.24186367,11518 -169018,Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12,0,0.49605456,3583 -169020,CCCc1cc(Nc2ccccc2)n2ncnc2n1,0,0.31988195,7981 -169022,Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCCCC2)cc1,0,0.31696716,8085 -169036,COC(=O)CN(C#N)c1nc(NCc2ccccc2)nc(OC)n1,0,0.44690105,4547 -169060,O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O,0,0.50063,3503 -169079,COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.22117066,12752 -169083,Cc1ccccc1Nc1ccc([N+](=O)[O-])cn1,0,0.38521597,5962 -169085,CCOc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.24087572,11581 -169096,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cccc(C)c1,0,0.28226176,9536 -169102,COc1ccccc1C(NC(=O)CC(C)C)c1c(O)ccc2ccccc12,0,0.7454894,747 -169123,COc1ccc(Cc2nnc(NC(=O)c3ccccc3F)s2)cc1OC,0,0.39586017,5726 -169128,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.27267593,9978 -169133,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.2874595,9320 -169141,O=C(CCC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.13934503,18382 -169145,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.27942672,9667 -169156,CCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)sc2c1,0,0.4116491,5315 -169169,C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21,0,0.667063,1324 -169171,CCCNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.22864741,12310 -169182,CCn1c(CNC(=O)C2CCCCC2)cc2cc(C)ccc21,0,0.1674409,16406 -169190,CC(C)Nc1nc(Cl)nc(NC2CCCCC2)n1,0,0.36075556,6587 -169192,Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.2077109,13564 -169199,CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.6265495,1757 -169201,Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.32766798,7678 -169214,Cc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.38193065,6047 -169219,CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.3031028,8680 -169220,Cc1ccccc1N=Nc1c(N)n[nH]c1N,0,0.34767082,7006 -169235,CCN(CC)N=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.2562545,10783 -169242,Cc1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C(C)O2,0,0.4505697,4463 -169264,O=C(CCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.23719157,11795 -169284,Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.18022102,15502 -169285,O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1,0,0.49090573,3667 -169301,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.17621024,15788 -169319,CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14440434,18023 -169320,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.2289706,12298 -169326,Cc1cccc[n+]1CC(=O)c1ccc(Cl)cc1,0,0.30473417,8603 -169344,c1ccc(NCc2ccncc2)cc1,0,0.1970616,14269 -169375,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)s1,0,0.40896702,5371 -169376,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1,0,0.16483378,16605 -169402,COC(C(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.35815895,6672 -169410,CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.18226027,15364 -169413,CC1(C)CC(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)(C)N1,0,0.11093651,20340 -169419,COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC,0,0.62312764,1793 -169502,COc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1,0,0.23322178,12039 -169503,C=CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OC,0,0.214863,13146 -169507,CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1,1,0.65550864,1448 -169549,CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.18871795,14866 -169552,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1Cl,0,0.18000631,15522 -169589,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(Cl)ccc1Cl,0,0.08990732,21596 -169599,CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1,0,0.40359867,5516 -169612,CN(C)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.6140059,1904 -169617,O=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.23790284,11751 -169637,Cc1ccc(C)c(NCC(=O)c2ccc(Cl)cc2)c1,1,0.41303155,5286 -169643,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(F)cc3)C2)cc1,0,0.23688155,11813 -169655,O=C(NCCCn1ccnc1)c1ccccc1F,0,0.14678894,17862 -169656,COc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl,0,0.18959874,14806 -169657,COC(=O)C1(C)NC(c2cccc(C)c2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.21019925,13417 -169665,COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)c(Cl)c1,0,0.119263716,19790 -169678,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c(OC)c1,0,0.20162112,13987 -169688,COc1cc(OC)c(C(=O)NCc2ccco2)cc1OC,0,0.1860823,15056 -169698,CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O,0,0.2908068,9160 -169699,Oc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,1,0.4348952,4815 -169700,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3F)n2)cc1,0,0.58391994,2281 -169702,CC(=O)Oc1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1,1,0.7980536,401 -169736,CNC(=S)N1CCC(NC(=O)C(Cc2ccc(OC)cc2)NC(C)=O)CC1,0,0.06884866,22502 -169790,CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.16925474,16292 -169814,COc1ccc(CNc2nc3ccccc3n2C(C)C)cc1,0,0.527757,3053 -169841,CCOc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.41328046,5283 -169846,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1Br,0,0.13912109,18396 -169848,C=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.0838806,21900 -169855,CCOc1cc(NC(=O)Nc2ccccc2)c(OCC)cc1NC(=O)CC,0,0.22988196,12237 -169865,CC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.36623037,6439 -169873,COc1ccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1,0,0.17343053,15968 -169880,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.5778164,2353 -169920,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.16517383,16576 -169928,Cc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.22326945,12632 -169932,COc1ccc(OC)c(NC(=O)CCN2CCN(CCO)CC2)c1,0,0.17072615,16185 -169940,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccccc1OC,0,0.22957811,12260 -169951,CCCOc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(O)c1,0,0.5797135,2333 -169952,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09064219,21551 -169962,CCN1CCN(c2c(C=O)c(Cl)nc3ccc(OC)cc23)CC1,0,0.73206353,829 -169966,CC(O)c1nc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1,0,0.45411605,4403 -169967,CCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.20956376,13458 -169972,Cc1cc(C)cc(NC(=O)c2cc(C)nc3ccccc23)c1,0,0.7527183,701 -169982,Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.5992387,2100 -169995,COc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1,0,0.2341737,11970 -169999,Cc1cc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)ccc1Cl,0,0.254163,10875 -170000,CCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.19556849,14378 -170010,CC1CN(CCC(=O)Nc2ccccc2F)CC(C)O1,0,0.14596136,17918 -170017,CC1CCCC(C)N1S(=O)(=O)c1ccc(Cl)cc1,0,0.2406976,11596 -170043,CCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C,0,0.24577662,11300 -170046,COc1ccc(C(=O)N2CCCc3ccccc32)cc1Br,0,0.4083476,5383 -170058,O=[N+]([O-])c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.35968727,6619 -170071,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1,0,0.15005024,17637 -170077,Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.105482094,20711 -170078,COc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1O,0,0.47106084,4043 -170095,O=[N+]([O-])c1ccc(CSC2=NCCS2)cc1,0,0.27665335,9791 -170115,ClCc1nc2ccccc2n1Cc1ccccc1,0,0.6086873,1972 -170118,Cc1ccc(C)c(N2C(=O)CC(Cc3ccccc3)C2=O)c1,0,0.3075359,8486 -170134,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.30851644,8447 -170151,CCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.17675215,15753 -170158,CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1,0,0.07707954,22189 -170160,O=C1NC(=Nc2ccccc2Br)SC1(CO)CO,0,0.37985036,6100 -170166,COc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O,0,0.5778,2355 -170182,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.23321667,12040 -170184,Cn1c(=O)c(-c2ccccc2[N+](=O)[O-])c(Cl)c2ccccc21,0,0.70039815,1068 -170187,CCN1CCN(CCC(=O)Nc2cccc(C)c2)CC1,0,0.24307455,11445 -170197,CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1cccc(Cl)c1,0,0.50637573,3408 -170204,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.15473184,17311 -170211,C=CCc1c(C)nc(SCc2ccccc2)[nH]c1=O,0,0.21539353,13113 -170230,O=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.32819378,7665 -170244,CNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.6610466,1393 -170249,COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1,1,0.8821747,91 -170268,COc1ccccc1N1CCN(Cc2ccc(SC)cc2)CC1,0,0.528557,3037 -170275,CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.7822839,491 -170278,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.35049194,6898 -170287,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S,0,0.7155963,945 -170301,CC(C)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.34011355,7258 -170324,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccc1NC(C)=O,0,0.15780416,17118 -170354,CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.18162058,15417 -170363,Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1,0,0.12997244,19041 -170374,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)cc2)cc1,0,0.4891254,3690 -170385,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.26469183,10391 -170388,COc1ccc(OC)c(NC(=O)c2cccnc2)c1,0,0.23762985,11779 -170403,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl,0,0.5205287,3170 -170437,CC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.17780577,15680 -170462,COc1ccc(Nc2cc(C)nc3ncnn23)cc1Cl,0,0.25115368,11020 -170470,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)cc1,0,0.21767879,12979 -170478,CC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.4095438,5364 -170487,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F,0,0.17189005,16086 -170492,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(Cl)cc1,0,0.28472924,9420 -170507,Cc1cccc(NC(=O)CCN2CCC(C(N)=O)CC2)c1,0,0.113212846,20187 -170514,COc1cccc(/C=N/NC(=O)N/N=C/c2cccc(OC)c2O)c1O,0,0.82305163,279 -170520,COc1ccc(NC(=O)c2ccccc2C)cc1,0,0.34302175,7157 -170521,O=C1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(=O)N1,0,0.12361283,19491 -170532,CC(CN1CCCCC1)OC(=O)COc1ccc(Cl)cc1,0,0.35016528,6907 -170552,Cc1cc(C)n(CC(O)COc2ccc(Cl)cc2Cl)n1,0,0.47751364,3918 -170575,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)on2)c1,0,0.13804178,18478 -170576,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.20981717,13439 -170581,Cc1ccc(C)c(NC(=O)CCN2CCN(CCO)CC2)c1,0,0.20919748,13481 -170597,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(OC)c1,0,0.32501376,7769 -170598,COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.49280283,3635 -170617,Cc1cc(OCC(=O)Nc2ccncc2)ccc1Cl,0,0.20165437,13984 -170628,CC(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.11738872,19920 -170634,COc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,0,0.69398403,1113 -170640,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.14421925,18045 -170643,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1cccc(F)c1,0,0.22367899,12611 -170644,COc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1,0,0.48471928,3783 -170648,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)n1C,0,0.11135287,20317 -170653,CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1,0,0.8561751,150 -170655,CCN(CC)CCCN(C(=O)c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1,0,0.6714572,1289 -170657,Cc1cccc(NC(=O)C(Cc2ccccc2)c2nn[nH]n2)c1C,0,0.18909332,14839 -170677,COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.31945983,7995 -170690,O=C(Nc1cccnc1)c1cc(Cl)ccc1Cl,0,0.32892585,7642 -170704,CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1,0,0.32968926,7616 -170710,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCc2ccccc21,0,0.31669664,8098 -170746,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccc(OC)cc1,0,0.2156887,13099 -170757,O=C(c1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15656273,17198 -170760,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10563945,20699 -170764,CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.20694673,13620 -170788,O=S(=O)(Nc1ccc(F)cc1)c1cccc2nsnc12,0,0.25083104,11041 -170795,CCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(OCC)c1OCC,0,0.52817446,3043 -170807,COC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1,0,0.15424693,17348 -170871,CC(C)N1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.22072412,12782 -170877,COc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c1,0,0.42133906,5106 -170910,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccc(F)cc1,0,0.32025835,7965 -170919,Cc1nc(N)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.49803105,3547 -170929,O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc(O)c1,0,0.6164828,1873 -170942,Cc1ccccc1NC(=O)Cc1c[nH]c2ccccc12,0,0.2808909,9620 -170946,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.3607135,6588 -170950,O=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.10111328,20950 -170952,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.22465421,12545 -170967,COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O,0,0.4333837,4853 -170971,COc1cc(C(=O)OC(C)CN2CCCCC2)cc(OC)c1OC,0,0.28809234,9286 -170985,Cc1ccc(NC(=O)CCCC(=O)O)c(-c2nc3ccccc3[nH]c2=O)c1,0,0.310964,8330 -170989,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S,0,0.8535843,161 -171000,O=C(O)COc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,0,0.17183353,16094 -171014,COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)=O)cc1,0,0.31792882,8050 -171046,CC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.24289575,11455 -171054,O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.13563855,18631 -171061,CC(C)(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.28482747,9417 -171072,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1,0,0.13997212,18334 -171077,COc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(OC)cc3OC)cc([N+](=O)[O-])c2)c(OC)c1,0,0.6693782,1307 -171087,COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,0,0.6802435,1214 -171115,O=[N+]([O-])c1ccc(/C=N/Nc2ncc(Br)cn2)cc1,0,0.5041515,3442 -171137,CCOCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O,0,0.28741053,9323 -171143,CCn1cc(C(=O)NCCc2ccccc2C)c(=O)c2ccc(C)nc21,0,0.28069985,9627 -171153,O=C(Nc1ncn[nH]1)c1cc([N+](=O)[O-])ccc1Cl,0,0.28696775,9334 -171161,CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.7937279,433 -171182,Cc1ccc(NC(=O)CN2CCN(C)CC2)cc1Br,0,0.19774857,14211 -171184,O=C(CCc1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.09610985,21233 -171187,COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1,0,0.2354935,11901 -171194,O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.21446903,13175 -171205,O=c1[nH]c(/C=C\c2cccc(F)c2)nc(O)c1[N+](=O)[O-],0,0.74252707,769 -171206,NC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.29152453,9130 -171221,COc1cc(/C=N/NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1O,0,0.45692074,4345 -171226,COc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1OC,0,0.66664314,1329 -171230,Clc1ccc2nc(COc3ccccc3)[nH]c2c1,1,0.59709644,2124 -171239,O=C(O)c1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.15147294,17537 -171258,COc1ccc(Nc2nnc(-c3ccc(C(=O)NCCO)cc3)c3ccccc23)cc1,0,0.37572756,6192 -171273,COc1cc2c(c(OC)c1OC)-c1ccc(C(=O)O)cc1[C@@H](NC(C)=O)CC2,0,0.45248273,4429 -171275,CCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1,0,0.60356116,2029 -171281,N#CCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.41807154,5188 -171282,COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1,0,0.5292089,3026 -171328,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.557607,2613 -171343,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.21183932,13332 -171356,COCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.16151242,16838 -171367,CC(C)(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.40609577,5434 -171372,O=C1C=C(c2cc3ccccc3s2)CCC1,0,0.52753377,3062 -171382,COc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc1,0,0.18832731,14902 -171388,O=C(O)c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1,0,0.26128066,10558 -171438,COc1ccc(C2=CC(=O)CC(c3ccc(F)cc3)C2)cn1,0,0.62575054,1764 -171444,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.30403998,8637 -171445,CN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.20513387,13756 -171460,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.12274416,19543 -171461,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.35106647,6874 -171468,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.4681588,4114 -171478,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.27761075,9748 -171490,COc1ccc2nc(-c3ccc(F)cc3)sc2c1,0,0.72499573,884 -171506,Cn1c(-c2ccc(F)cc2)cnc1NCc1cccc([N+](=O)[O-])c1,0,0.5330014,2976 -171507,COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(C)o1)CC2,0,0.41722038,5206 -171510,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1,0,0.1689203,16317 -171514,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCO,0,0.3470233,7030 -171519,CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,1,0.72831017,853 -171522,O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1,0,0.61444587,1898 -171527,COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)cc3)nc(=O)n1CC2,0,0.598959,2104 -171530,C[C@]12CCC3C(CC[C@H]4C[C@H](N)CC[C@]34C)C1CC[C@H]2O,0,0.46829438,4110 -171536,Cc1cccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)c1,0,0.14155518,18227 -171537,COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1,0,0.27620852,9813 -171539,COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1OC,0,0.24701984,11229 -171559,CN1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,0,0.8264974,263 -171571,COc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC,0,0.65565556,1446 -171573,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)cc1OC,0,0.17991911,15531 -171593,CC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0,0.3736909,6235 -171595,C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.40198252,5558 -171599,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.7341989,819 -171604,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.21278466,13275 -171648,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.36702105,6417 -171710,COc1cccc(N2[C@@H](CC(C)=O)c3ccccc3S2(=O)=O)c1,0,0.17629175,15779 -171727,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.32484865,7776 -171764,CCOP(=O)(OCC)c1ccccc1OCP(C)(=O)COc1ccccc1P(=O)(OCC)OCC,0,0.37195602,6272 -171765,Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1,0,0.75330293,695 -171779,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,0,0.44317436,4637 -171828,CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O,0,0.48226002,3832 -171834,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.16422662,16653 -171849,COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1,0,0.40597138,5439 -171855,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.4953258,3590 -171861,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.54310083,2826 -171881,CCCCN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.23338203,12026 -171882,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)Nc1ccccc1F,0,0.13333322,18806 -171890,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C(C)C)cc1,0,0.6109315,1939 -171892,CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.6759072,1254 -171916,Cc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0,0.57823014,2346 -171921,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0,0.42010158,5142 -171924,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1,0,0.27376187,9931 -171928,NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.2377152,11771 -171956,Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12,0,0.3480695,6986 -171964,C#CCN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.6075881,1989 -171975,CCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)c12)OC(C)(C)CC3,0,0.08169809,21998 -171977,CC(C)N1CCN(CC2COc3ccccc3O2)CC1,0,0.27020457,10118 -171988,O=[N+]([O-])CC(c1ccc(F)cc1)c1c[nH]c2ccccc12,1,0.79333824,434 -171989,Cc1cc(C)c2[nH]c3nc(SCCC(=O)O)nnc3c2c1,0,0.41190866,5310 -171995,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.1692054,16299 -171999,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21,0,0.22908032,12287 -172013,CCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,0,0.24788263,11164 -172021,Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc12,0,0.2526114,10950 -172029,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1,0,0.042903915,23005 -172037,COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)[C@@H]32)cc1,0,0.3865725,5931 -172039,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.56513184,2510 -172052,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.14036228,18303 -172072,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.19918421,14123 -172082,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.23142433,12143 -172103,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C1CCCC1,0,0.17984153,15536 -172110,COc1ccc(CN2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.31549007,8148 -172112,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.11004141,20408 -172144,COc1cc(-c2c(C(C)=O)c(C)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC,0,0.67456675,1264 -172169,COc1cccc(CNCc2ccc(OC)cc2OC)c1,0,0.3837779,6002 -172180,O=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.117415756,19918 -172188,CC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12,0,0.6437328,1568 -172191,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1ccccc1C(=O)O,0,0.29189804,9118 -172210,CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.507386,3386 -172224,Brc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.7354242,817 -172231,Cc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1C,0,0.5491993,2738 -172232,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N21,0,0.22052851,12798 -172237,COC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.46497205,4184 -172241,O=C(C[n+]1cccc(Br)c1)c1ccc(-c2ccccc2)cc1,0,0.3430972,7155 -172254,Cc1c(NC(=S)NC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.20022264,14063 -172284,CCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,0,0.34287095,7165 -172316,Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1,0,0.4223257,5083 -172325,O=C(NCCc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.17400329,15929 -172335,COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1OC,1,0.55413467,2661 -172339,Cc1nc2nc(-c3ccc(F)cc3)cn2nc1C,0,0.40446863,5487 -172367,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C,0,0.50149584,3484 -172374,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3,0,0.46203548,4239 -172376,CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)O,0,0.25831327,10694 -172389,COc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC,0,0.58912414,2222 -172398,COc1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.2588785,10673 -172403,COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C,0,0.40110552,5585 -172404,CCNc1nc(NCC)nc(N/N=C/c2ccccc2)n1,0,0.5361779,2926 -172412,COc1ccc(C2=C(C)SC3=NCCN32)cc1,0,0.38813952,5889 -172434,O=C(NCCc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11242483,20239 -172447,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1,0,0.040472742,23029 -172459,COc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1OC,0,0.8465939,181 -172470,CCCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21,1,0.75063777,716 -172476,CC(=O)[C@@]1(O)[C@H](C)CC2C3CC=C4CC(OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.44554347,4573 -172477,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCC(C)CC2)c1O,0,0.39382663,5777 -172488,COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2,0,0.5020163,3473 -172496,O=S(=O)(NCc1ccccc1)c1ccc2ccccc2c1,0,0.4009298,5593 -172502,Cc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1,0,0.37730053,6157 -172510,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.5960797,2132 -172514,CC(C)c1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.294461,9018 -172519,CCOc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.88089484,99 -172529,CC(C)Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.3308638,7568 -172532,CC(C)Nc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.4311629,4905 -172555,CCCc1nc2c(ccc3ccccc32)cc1CC,0,0.6296245,1722 -172567,CN(C)C(=O)NC1c2ccccc2-c2ccccc21,0,0.2934336,9061 -172571,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCCC1,0,0.2980117,8868 -172592,O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c(Cl)c1,0,0.7661466,603 -172640,CCc1nnc2n1N=C(c1ccccc1)CS2,0,0.33820373,7323 -172647,CCn1c(/C=C/c2ccccc2Cl)nc2ccccc2c1=O,1,0.8813157,95 -172658,Cc1ccc(NC(=O)c2sc(N)nc2C)cc1,0,0.32979837,7613 -172670,CCN1CCN(c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,0,0.77741754,520 -172687,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O,0,0.5595654,2592 -172744,Cc1ccc(CC2SC(N=C(N)N)=NC2=O)cc1,0,0.21090947,13380 -172748,COc1ccc2c(/C=C/c3cc[n+](C)cc3)c[nH]c2c1,0,0.72755456,856 -172761,COc1ccc(Nc2nc(C)nc3c2oc2ccccc23)c(OC)c1,1,0.76651615,600 -172770,Cn1c([O-])c(Cc2cccc(Cl)c2Cl)c(=O)n(C)c1=O,0,0.43423486,4824 -172775,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.14298469,18134 -172793,O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCCCC3)c(O)ccc12,0,0.5227111,3144 -172846,COc1ccccc1-c1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.6194109,1835 -172865,CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.14447421,18020 -172880,CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,0,0.28002954,9647 -172895,CC1CC2(CCCC2)N(C(=O)N(C)C)c2ccc(F)cc21,0,0.3609615,6579 -172915,CSc1nc(NCC(C)O)c2c3c(sc2n1)CN(C)CC3,0,0.5480118,2760 -172947,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.22119977,12750 -172948,COc1ccccc1N1Cc2ccc(OC)c(OC)c2C1=O,0,0.38233647,6037 -172960,COc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.33009747,7602 -172964,COc1ccccc1-c1cn[nH]c1-c1ccc(O)cc1O,0,0.7446758,753 -172970,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1,0,0.041385535,23022 -172985,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1,0,0.047222886,22960 -172986,COc1ccc(-c2cn[nH]c2-c2ccc(OC)cc2O)cc1,0,0.7426803,768 -172987,COc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)CC(=O)N12,0,0.44434953,4602 -173014,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCCCC(=O)O)c(C)c3cc2c1C,0,0.06127298,22715 -173107,CC(C)(C)Nc1nc(-c2ccccn2)nc2ccccc12,0,0.68474,1179 -173126,Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2,0,0.61074114,1945 -173145,Nc1nc(NCCOCCO)nc(NC2CCCCC2)c1[N+](=O)[O-],0,0.2769234,9780 -173149,Cc1cc(C)cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)c1,0,0.46236974,4233 -173151,CCCCNc1ncnc2sc3c(c12)CCN(CCC)C3,0,0.527734,3055 -173153,CCOC(=O)C1CCCN(C(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)C1,0,0.2020183,13959 -173160,CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,0,0.4582373,4316 -173172,CCOc1ccc(-n2c(SCC(=O)OC)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.39372614,5778 -173190,COc1ccc(C(=O)c2sc(Nc3ccccc3F)nc2N)cc1,0,0.7792838,511 -173191,CCOC(=O)COn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.30961522,8396 -173201,CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.5515132,2704 -173208,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccc(OC)cc23)CC1,0,0.20269121,13919 -173234,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc(F)c2)=NO1,0,0.52761894,3059 -173238,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.68855804,1154 -173248,CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.46701565,4138 -173264,COc1ccccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1,0,0.8184914,295 -173266,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC,0,0.6892147,1148 -173272,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C(=O)O)C(C)O)CC[C@]4(C)C3CC[C@@]21C,0,0.27103844,10073 -173280,CCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1,0,0.5209158,3164 -173285,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.503673,3448 -173293,COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,0,0.26685193,10269 -173296,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.751064,712 -173312,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.3041175,8632 -173315,O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCNCC1,0,0.19264697,14578 -173328,N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2,0,0.36372435,6502 -173341,Cc1nc(NN)c2c3c(sc2n1)COC(C)(C)C3,0,0.6656817,1337 -173343,O=c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2n1O,0,0.4802442,3872 -173345,O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1,0,0.31082815,8336 -173348,COC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1,1,0.1304766,19003 -173350,Nc1nnnn1/N=C/c1ccccc1F,0,0.1570428,17162 -173392,COCCCN1C(=O)c2ccc(C(=O)NCCc3ccccc3)cc2C1=O,0,0.17631926,15778 -173395,CCN1CCCC1CNC(=O)c1cc2c(OC)c(OC)c(OC)cc2[nH]1,0,0.3821328,6041 -173396,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCc1c[nH]c2ccccc12,0,0.43961895,4710 -173414,C=C(C)COc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1,0,0.7306896,843 -173427,COc1ccc2c(/C=N/Nc3ccc(C(=O)O)cc3)c[nH]c2c1,0,0.7566376,676 -173432,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NCCCOC(C)C,0,0.19576167,14363 -173440,CCCNC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.42373693,5062 -173467,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3,0,0.045172248,22986 -173470,CC(CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1,0,0.34682718,7035 -173472,CC(=O)NCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.41949055,5160 -173497,COCCCNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3,0,0.14321116,18121 -173498,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.43702784,4767 -173507,Cc1cc2oc(=O)c(CC(=O)NCCCO)c(C)c2c2occ(C(C)(C)C)c12,0,0.35957527,6623 -173519,Nc1nc(SCc2ccc(Br)cc2)n[nH]1,0,0.2758676,9830 -173520,NNC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1,0,0.18087713,15460 -173522,O=C(O)[C@@H]1CCCN1C(=O)CCc1c[nH]c2ccccc12,0,0.13907667,18403 -173527,C=C(C)COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1,0,0.7086069,1003 -173531,NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.826678,261 -173533,N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(N)=O,0,0.6325625,1686 -173568,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.6194246,1834 -173572,CNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,0,0.7214875,909 -173576,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,0,0.735657,815 -173580,CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,0,0.19769678,14219 -173589,Cc1cccn2c(=O)c(C=C(C#N)C#N)c(N3CCN(c4ccccc4)CC3)nc12,0,0.71352816,965 -173598,O=C(O)c1ccc(CNCc2cccc(OCc3ccc(F)cc3)c2)cc1,0,0.6264508,1758 -173632,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.30045867,8766 -173643,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3N(S(=O)(=O)c4ccc(F)cc4)c4ccccc4[C@]3(Br)C[C@@H]12,0,0.17773765,15687 -173649,CCOC(=O)c1cccc(NC(=O)c2ccc(F)cc2F)c1,0,0.30702817,8508 -173663,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)Cc1ccccc1,0,0.2748508,9879 -173671,Cc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.17543441,15842 -173675,COc1ccc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1,0,0.29296327,9084 -173706,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.3123884,8260 -173724,O=C(NCCCN1CCOCC1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCN1CCOCC1,0,0.1170042,19945 -173728,O=C(O)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.52617943,3085 -173742,COc1ccc2cc(C(=O)NCC3CCCO3)[nH]c2c1,0,0.1726443,16018 -173747,COc1ccc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2c1,0,0.35875914,6651 -173759,Cc1ccccc1-c1nc(C#N)c(N2CCCCC2)o1,0,0.38764054,5903 -173763,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(C)CCCC(C)C)[C@H]3CC12,0,0.4013573,5575 -173774,COCCNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.33711192,7353 -173783,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N(C)CC(OC)OC)c(=O)cc21,0,0.7949757,426 -173785,CCCCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,0,0.34306243,7156 -173807,CCCc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1,0,0.4111339,5323 -173830,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1,0,0.08680779,21757 -173835,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.6618109,1387 -173848,N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1,0,0.3149251,8171 -173874,CCCCNC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.31950337,7993 -173883,CCC(C)N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.32813203,7668 -173901,Fc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.8274726,257 -173904,CCOc1ccccc1C(=O)NCCc1cnc[nH]1,0,0.23675098,11818 -173911,CC(=O)Nc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1,0,0.16947535,16278 -173945,COc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(OC)c1OC,0,0.5263911,3080 -173960,O=C1[C@@H]2CSCN2C(=O)CN1Cc1c(F)cccc1Cl,0,0.19182026,14630 -173962,COCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.16001369,16936 -173970,Nc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1,1,0.9184316,44 -173974,COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC,1,0.8289844,251 -173980,COc1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3,0,0.76432997,623 -173993,CCCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.30756125,8484 -173995,COc1cc2[nH]c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c(OC)c1OC,0,0.6274771,1748 -173997,CCOC(=O)C1CCCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)C1,0,0.13811548,18473 -174003,O=C(CCCn1cnc2ccccc2c1=O)Nc1ccccc1F,0,0.13464914,18698 -174043,CS(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.429158,4940 -174052,COc1ccc(/C=C2\C(=O)NCC(=O)N2C)cc1,0,0.49435762,3603 -174067,CC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.4788758,3892 -174091,C=CCn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.19608964,14337 -174092,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1,0,0.25386065,10891 -174106,O=C1CNC(=S)N1C(CO)c1ccccc1,0,0.14369825,18081 -174119,O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cs1,0,0.22584693,12476 -174128,COc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.11969797,19757 -174135,O=C1Nc2ccccc2C1Cc1ccc(OC(F)(F)F)cc1,0,0.5173567,3209 -174143,COc1ccc(-n2cnc3sccc3c2=O)cc1,0,0.34951225,6929 -174156,Fc1ccccc1Nc1nc2ccccc2o1,0,0.35067892,6890 -174193,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.22247817,12685 -174200,C=CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.75777507,667 -174202,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37547523,6196 -174220,CSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.5312792,3001 -174244,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.24673723,11246 -174248,COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cccc2cccnc12,0,0.49156082,3661 -174254,CCn1cc(CCCC(=O)NCc2ccccc2OC)c2ccccc21,0,0.3590766,6639 -174266,O=C(Nc1cccc(NC(=O)c2cccc(F)c2)c1)c1ccccc1,0,0.36746275,6404 -174277,Cc1nnc(C)c2c(C)n(-c3ccccc3)c(C)c12,0,0.4727358,4013 -174290,CCCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.24221855,11501 -174291,Cc1[nH][nH]c(=O)c1C(c1cc(Br)ccc1O)c1c(C)[nH][nH]c1=O,0,0.6256447,1765 -174293,COCCNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.18110462,15447 -174295,COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Br)c1OC,1,0.9211093,41 -174314,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.19711769,14264 -174321,CCc1ccc(OCC(=O)N2CC(C(=O)OC)Oc3ccccc32)cc1,0,0.2170728,13013 -174326,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1F,0,0.13746563,18507 -174344,Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2O)cc1,0,0.3169212,8086 -174350,COc1ccc(C23NCCN2C(=O)c2ccccc23)cc1,0,0.3588255,6647 -174402,COC(=O)c1cc(NC(=O)CC2Oc3ccccc3NC2=O)cc(C(=O)OC)c1,0,0.21864006,12911 -174437,COCCNc1nc2ccccc2n2cnnc12,0,0.17513202,15857 -174464,CN1C(=O)Nc2cccc3cccc1c23,0,0.33500957,7426 -174486,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(F)cc1F,0,0.36508095,6468 -174497,COCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.5842588,2276 -174507,CCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1,0,0.6897199,1146 -174528,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1,0,0.4568009,4348 -174534,CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1,0,0.12559125,19354 -174557,O=C(c1cc2ccccc2cc1O)N1CCCC1,0,0.2090432,13492 -174563,Cc1c(C(=O)N2CCNCC2)oc2ccccc12,0,0.15678911,17185 -174567,COC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1,0,0.1601274,16930 -174568,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1OC,0,0.50095177,3498 -174579,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1,0,0.4967973,3567 -174603,CCCCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.21594508,13082 -174618,COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)c(OC)c1,0,0.5291758,3028 -174630,CCc1ccccc1N1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C1=S,0,0.36307108,6517 -174632,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,0,0.27470943,9888 -174639,OCCCNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,1,0.7930035,437 -174664,CC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.27344933,9944 -174683,COc1cccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)c1,0,0.39769867,5687 -174698,Cc1ccc(Cn2cc(C=O)c(-c3ccc(F)cc3)n2)cc1,0,0.6991426,1078 -174703,Cc1ccc(CNC(=O)Cn2cccc2)cc1,0,0.18553108,15102 -174716,CCOc1ccc(NC(=O)c2nc(SCC)ncc2Cl)cc1,0,0.46109685,4253 -174724,COCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.26088226,10577 -174729,CCOc1cc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)ccc1O,0,0.5412405,2861 -174750,CCOCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.07498324,22262 -174765,COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)cc1,0,0.76535314,611 -174770,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)Nc1ccccc1,0,0.3003033,8773 -174772,CCOCCCNC(=O)Cc1ccc(-n2c(CC)nc3cccnc32)cc1,0,0.23941909,11667 -174806,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Br)ccc21,0,0.22771913,12377 -174815,CC(CNc1nc2ccc(Cl)cc2n2cnnc12)c1ccccc1,0,0.5330528,2973 -174823,O=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.086201176,21789 -174833,CC(C)[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0,0.31803006,8046 -174836,CCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O,0,0.4482223,4514 -174841,Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.21344303,13245 -174869,O=C(O)c1cc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2)ccc1Cl,0,0.22099465,12762 -174874,C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.20103347,14026 -174875,COc1ccc2cc(C(=O)NCCc3ccccc3)[nH]c2c1,0,0.3760269,6187 -174877,CCn1c2nc(SCCN3CCOCC3)nnc2c2cc(C)cc(C)c21,0,0.49404225,3612 -174886,CCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)[nH]n2c1=O,0,0.474235,3983 -174892,CCOc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.7937412,432 -174911,O=C1C=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.41814414,5185 -174912,CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O,0,0.43930724,4720 -174917,CCCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C,0,0.35539612,6758 -174918,C=CCOc1ccccc1C(=O)/C=C1/C(=O)Nc2ccccc21,1,0.86543924,131 -174924,CC(C)C(=O)Nc1c(-c2cccc(Cl)c2)c(=O)c2ccccc2n1C,0,0.5235698,3126 -174925,CC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.07147387,22407 -174927,COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.2167641,13033 -174937,CCC(C)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3,0,0.16377763,16677 -174943,Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3Cl)c2n1,0,0.42433736,5046 -174948,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c12)OC(C)(C)CC3,0,0.037881505,23040 -174952,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC,0,0.09541128,21283 -174966,COCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.10138569,20935 -174975,Cc1cccc(N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c1C,0,0.71082014,986 -174983,COc1cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC,0,0.6018968,2047 -174991,CCCCC(NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.16771728,16387 -174998,CCCc1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.31565502,8139 -175010,Cn1c(=O)cc(N)n(-c2ccccc2)c1=O,0,0.22112167,12754 -175024,CCn1cc(C(=O)N[C@H](C(=O)NCCCOC)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.08496089,21846 -175027,O=Cc1ccccc1OCCN1CCCC1=O,0,0.2381242,11741 -175044,CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21,1,0.814738,312 -175049,O=C(O)C[C@]1(C(=O)Nc2ccc(F)cc2)CC(/C=C/c2ccccc2)=NO1,0,0.2538626,10890 -175050,CC(C)(C)OC(=O)NCC1CCC(C(=O)NC[C@H](CC(=O)O)c2ccc(Cl)cc2)CC1,0,0.17035578,16217 -175055,CN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O,0,0.26208016,10510 -175056,CCOC(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CCN(C)C,0,0.38012117,6091 -175073,Cc1nc2ncccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.49675757,3569 -175075,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(F)c1,0,0.07625153,22221 -175077,COc1ccc(C2NC(=O)C(=O)/C2=C(\O)c2ccc(Cl)cc2)cc1OC,0,0.24622771,11273 -175091,C#CCSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.49122298,3665 -175093,CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.38981304,5853 -175102,Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2c1,0,0.85744417,145 -175112,CC1CCCCN1C(=O)CNCc1ccc(F)cc1,0,0.1397771,18342 -175114,COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1,0,0.4463242,4562 -175116,Cn1c(=O)[nH]c2c(nc(-c3ccc(Cl)cc3)n2C)c1=O,0,0.37856674,6122 -175128,c1ccc(CN2CCNCC2)nc1,0,0.11660634,19986 -175135,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1,0,0.36521688,6466 -175156,Cc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1,0,0.48157308,3846 -175159,Cc1nn(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12,0,0.15890148,17036 -175165,COc1ccc2nc(NC(=O)c3ccccc3C(=O)O)sc2c1,0,0.38804147,5893 -175195,Cc1cc(C)c2c(N)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2n1,0,0.8238209,275 -175197,CNC(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1,0,0.39847887,5666 -175204,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.08398485,21894 -175222,CCOc1ccccc1N=NC1C(=O)N(C(N)=S)N=C1C,0,0.23589051,11873 -175226,COc1ccc(OC)c(CNCc2ccc3c(c2)OCO3)c1,0,0.42876202,4955 -175232,COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.5532087,2677 -175236,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(F)cc1,0,0.1837489,15249 -175237,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2[N+](=O)[O-])c1,0,0.5090362,3354 -175239,COc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl,0,0.22712827,12410 -175245,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1Cl,0,0.5679387,2479 -175271,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1,0,0.13475303,18693 -175282,Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.21835257,12933 -175316,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.2531039,10928 -175331,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)cc2)cc1,0,0.22130744,12746 -175336,Nc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1,0,0.8417784,201 -175343,O=C1NC(=Nc2cccc(O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1,0,0.8437092,194 -175376,O=C(NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1,0,0.18381669,15242 -175378,CSc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1,0,0.13204242,18894 -175381,Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccccc1Cl,0,0.59381473,2157 -175384,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccccc1F,1,0.780031,506 -175408,COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1,0,0.4312721,4900 -175414,CC(=O)c1sc(NC(=O)c2cccs2)nc1C,0,0.30292663,8685 -175422,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccccc1,0,0.22520822,12519 -175425,NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.44809687,4521 -175428,COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)cc1,0,0.21425168,13187 -175432,COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)cc(OC)c1,0,0.4846517,3786 -175439,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)O)cc1,0,0.2577833,10714 -175443,CN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O,0,0.2231857,12640 -175451,O=C(CCCCC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl,0,0.22859265,12313 -175462,CCOc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1OC,0,0.23856924,11715 -175476,C=CCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCNCC2)cc1,0,0.31443304,8187 -175478,COc1ccccc1C(=O)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.2426952,11463 -175479,COc1ccc(C(=O)OC(C)CN2CCOCC2)cc1,0,0.18066683,15480 -175481,COCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09100329,21525 -175485,COc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.2573391,10736 -175529,Cc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1,0,0.28372324,9458 -175545,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16484185,16604 -175566,COc1cccc2[nH]c(=O)c(-c3ccccc3)cc12,0,0.63768923,1624 -175586,CCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.27640575,9802 -175596,O=[N+]([O-])c1ccccc1OC/C(=N\O)c1ccccc1,0,0.32280484,7863 -175604,O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1,0,0.42607358,5005 -175609,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.17643118,15773 -175635,Cc1cccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.30534413,8574 -175643,Cc1occc(=O)c1OCc1ccc(Cl)cc1Cl,0,0.61825466,1857 -175644,COC(=O)CSc1cccc2c1C(=O)CC2c1ccccc1,0,0.50989026,3342 -175661,O=C1c2ccccc2CN1C(CO)Cc1ccccc1,0,0.28149492,9579 -175663,Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1,0,0.26733312,10247 -175667,O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1,0,0.4046464,5480 -175668,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.1550344,17294 -175679,COc1ccccc1C(C#N)c1cccc(Cl)n1,0,0.39275116,5800 -175683,Cc1cc(C)c(S(=O)(=O)c2c(C)ccc(Cl)c2C)c(=O)[nH]1,0,0.5119699,3308 -175688,O=c1[nH]cccc1-c1nc2cc(Cl)ccc2n1Cc1ccccc1,0,0.74426186,758 -175692,CNC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.31515592,8161 -175698,COc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,0,0.3564922,6720 -175704,COc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.15816163,17098 -175709,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.37615544,6182 -175714,Cc1cc(C)n2nc(SCc3c(F)cccc3Cl)nc2n1,0,0.22258216,12681 -175740,COc1ccc(C)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.2135872,13228 -175749,O=[N+]([O-])c1ccc(CCn2ccnc2)cc1,0,0.24681836,11239 -175759,Cc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Cl)n1,0,0.5005408,3505 -175766,COC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1,1,0.2929868,9082 -175790,COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2)n1,0,0.5176031,3200 -175792,N#CC(CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.3110608,8327 -175815,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3cccc(F)c3)c2cc1C,0,0.6548171,1455 -175819,Cc1cc2nc(-c3ccc(=O)[nH]c3)n(Cc3ccccc3)c2cc1C,0,0.76483124,617 -175828,O=C(CS(=O)c1ccc(F)cc1)N1CCOCC1,0,0.068170615,22515 -175832,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2Cl)cc1,0,0.34547713,7079 -175837,CC(=O)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1,0,0.2039174,13831 -175839,O=C1CSC(c2cccc(O)c2)N1Cc1ccccc1,0,0.3105763,8349 -175843,COn1c(-c2ccc(C)cc2)nc2ncccc21,0,0.43175617,4888 -175845,O=C(C[n+]1ccccc1)c1ccc(Cl)cc1,0,0.28736946,9326 -175854,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CCC2,0,0.39356053,5783 -175904,COc1ccc(/C=C(\C#N)C(=O)c2cccn2C)cc1,0,0.74117935,780 -175905,O=C(Nc1ccc(Oc2ccsc2C(=O)O)cc1)c1ccccc1F,0,0.28175384,9565 -175932,CN(C)CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.44233018,4653 -175935,COc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.08630595,21785 -175936,O=C(O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.10534775,20720 -175940,COc1ccc(CN2CCSc3sccc3C2=O)cc1,0,0.3326721,7508 -175947,COc1ccccc1-c1nc2cc(Cl)ccc2c(=O)n1O,0,0.60682476,1996 -175959,COc1ccc(-c2nc3ccccn3c2Cl)cc1,0,0.5812444,2313 -175967,Cc1ccc(C(C)C)c(Oc2cnccn2)c1,0,0.4323104,4873 -175986,O=C(NCCc1ccccc1)C1COc2ccccc2O1,0,0.24259523,11470 -175993,CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)[nH]c1=O,0,0.13133153,18948 -176005,CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.2138444,13208 -176016,COc1cc(/C=N/O)ccc1Oc1cnccn1,0,0.43954438,4714 -176020,Cc1cc(O)c(C2(O)C(=O)Nc3ccccc32)cc1C,0,0.40448332,5485 -176021,Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1,0,0.26837215,10202 -176029,O=C(Nc1cccc(Cl)c1)Nn1cnnc1,0,0.16680759,16450 -176037,CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1,0,0.7927972,439 -176047,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.20877895,13505 -176057,N#CC(C#N)=Cc1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.56734216,2487 -176063,O=C(NCCc1ccccc1)C1CC1,0,0.14160784,18221 -176103,O=C(O)/C=C/c1ccc(Oc2ncccn2)cc1,0,0.2311832,12157 -176115,CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1,0,0.18070443,15476 -176118,CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.4558949,4367 -176139,COc1ccc(CCNC(=O)Oc2ccccc2)cc1OC,0,0.22727472,12404 -176156,COc1ccc(NC(=O)CS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.17196134,16081 -176178,CC1C(=O)N(Cc2ccc(F)cc2)c2ccccc2N1C(=O)c1c(F)cccc1F,0,0.47473225,3973 -176180,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1,0,0.14414844,18054 -176183,O=C1Nc2ccc(Br)cc2C1(O)c1ccccc1,0,0.61433125,1899 -176204,Cc1cc2nccc(-c3ccc(Cl)cc3Cl)n2n1,0,0.48852855,3704 -176211,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1,0,0.16270742,16761 -176217,O=C(/C=C/c1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1,0,0.48236606,3828 -176256,Cc1nn2c(-c3ccc(F)cc3)ccnc2c1Br,0,0.29792926,8873 -176270,CCCCNC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.2905588,9172 -176273,Cc1ccc(-n2c(C)nc3cc(Cl)ccc3c2=O)nc1,0,0.31504577,8168 -176274,CC1C(=O)Nc2ccccc2N1C(=O)c1c(F)cccc1F,0,0.16697533,16443 -176286,O=C1CCN(Cc2ccccc2)N1,0,0.16064663,16895 -176288,CC(C)Nc1nc(-c2cccnc2)nc(-c2ccc(Cl)cc2)c1C#N,1,0.77138484,557 -176306,COCc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)OC,0,0.44315603,4638 -176344,CC1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1c(F)cccc1F,0,0.34447974,7115 -176345,CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1,0,0.42602557,5009 -176365,Nc1cccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1,0,0.2312667,12151 -176378,CN(C)/C=C/C(=O)c1ccc2noc(-c3ccccc3)c2c1,1,0.9002193,71 -176389,Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C=O,0,0.4973965,3553 -176398,NC(=O)C(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.5065601,3400 -176414,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.65817124,1417 -176417,CS(=O)(=O)NNC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.23365253,12006 -176513,Cc1cccc2c(N)c3c(nc12)N(C)CC3,0,0.69506055,1104 -176521,COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c(OC)c1,0,0.4755132,3957 -176522,COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c(OC)c1,0,0.480791,3861 -176524,COc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1,0,0.7406013,783 -176534,Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1,0,0.19633503,14314 -176562,Cc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.58884835,2227 -176573,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1,0,0.14670391,17867 -176578,Cc1nc(C(=O)NCCO)cc2c1[nH]c1ccccc12,0,0.4526645,4426 -176596,Cc1cccc(C2NC(c3cccc(C)c3)C(C)C(=O)C2C)c1,0,0.29055884,9171 -176601,CN(C)c1ccc(C(=S)N2CCCC2)cc1Br,0,0.21267763,13280 -176602,CCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C,0,0.3547264,6779 -176615,COc1cc2c(cc1OC)CN(C(=O)c1cc(Cl)nc(Cl)c1)CC2,0,0.66912055,1310 -176623,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(O)cc1O,0,0.3561149,6732 -176627,Cc1ccccc1C1NC(c2ccccc2C)C(C)C(=O)C1C,0,0.36642995,6436 -176630,COc1cc(/C=C2\CCC(C3CCCC3)C2=O)cc(OC)c1OC,0,0.67567325,1258 -176635,O=c1oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c2ccccc12,0,0.54750955,2770 -176645,CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CC)ccc1-2,0,0.35382897,6804 -176655,COc1cc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2cc1OC,0,0.4876482,3726 -176658,Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(=O)oc12,1,0.1418131,18205 -176667,CCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.22769468,12379 -176673,Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.18151413,15425 -176686,CCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.1987625,14156 -176697,CCn1cc(C(=O)NCC(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3,0,0.1034875,20813 -176703,CCOC(=O)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.10730231,20581 -176713,Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccc(F)cc1,0,0.30570617,8554 -176753,Nc1ccc(-c2nc3ncccc3o2)c(O)c1,0,0.30412632,8631 -176772,CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCCN(C)C)cc12,0,0.65032625,1491 -176780,Cc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1,0,0.34601712,7064 -176789,CC(=O)n1c(=O)c2ccccc2c(=O)n1-c1ccccc1,0,0.11957277,19771 -176793,Cc1cc(=O)[nH]c2nnc(-c3ccc(Br)cc3)n12,0,0.27228305,10009 -176809,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1C,0,0.43804002,4745 -176813,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2Br)cc1,0,0.11952597,19777 -176830,CN(C)N1C(N)=C(C#N)C(c2cccc(Cl)c2)C2=C1CCCC2=O,0,0.48289296,3816 -176852,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C)cc1,0,0.404467,5488 -176862,CCOc1cc(-c2nc3n(c(=O)c2C#N)CCS3)ccc1O,0,0.5434327,2823 -176865,CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.63547605,1650 -176873,Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O,0,0.5163045,3242 -176883,O=C(O)c1ccccc1SSc1ccccc1C(=O)O,0,0.27707288,9771 -176885,O=C(NCCO)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.7818972,495 -176890,CC(=O)NCCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C,0,0.29063904,9165 -176895,CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1,0,0.5725277,2423 -176896,C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc2cc(F)ccc2[nH]1,0,0.6164609,1875 -176912,CCN1CCCC1CNC(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.1695281,16275 -176913,Cc1cc(C)cc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.1624896,16773 -176926,CC(O)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.07790283,22146 -176937,O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12,0,0.46401572,4206 -176938,COc1ccc(/C=N/NC(=O)c2ccncc2)c(OC)c1,0,0.3847023,5977 -176949,CCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1,0,0.23788744,11753 -176961,COc1ccc2cc(C(=O)N3CCN(C)CC3)[nH]c2c1,0,0.14147961,18230 -176963,COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.3598076,6616 -176984,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.17933732,15575 -177001,Cc1cnc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1,0,0.24420837,11381 -177015,O=C(CNC(=O)c1cccnc1)N/N=C/c1ccc(O)cc1O,0,0.25637954,10775 -177016,COc1ccccc1-n1c(-c2ccccc2Br)nc2ccccc2c1=O,0,0.6284609,1738 -177020,Cc1nc(Nc2cccc(O)c2)c2oc3ccccc3c2n1,0,0.7635626,630 -177037,CC(=O)NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1,0,0.61009014,1957 -177053,CC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1,0,0.32282475,7862 -177058,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1,0,0.2666523,10274 -177067,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12,0,0.44141266,4672 -177085,O=C1CSC(=S)N1/N=C/c1ccc(C(F)(F)F)cc1,0,0.57435834,2402 -177091,COc1ccc(N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)c(OC)c1,0,0.3800822,6094 -177096,CCC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.35548654,6753 -177100,CCCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.3609722,6578 -177113,COc1ccc(Cc2nnc(NN)[nH]c2=O)cc1OC,0,0.24234745,11486 -177114,O=C(c1ccc(Br)cc1)c1cn[nH]c1-c1ccccc1O,0,0.6654878,1340 -177124,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.08808431,21696 -177148,OC(COc1ccc2cc(Br)ccc2c1)Cn1ccnc1,0,0.34509626,7096 -177167,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccccc1Br)CC(=O)N2,0,0.6283895,1741 -177179,COC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12,0,0.33857608,7313 -177182,CN(C)c1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,1,0.43404406,4833 -177190,CCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.2703258,10112 -177212,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(C)cc1,0,0.52904624,3030 -177243,COCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.32737252,7686 -177253,COc1cc2c(C(=O)O)c(C)n(C)c2c2ccccc12,0,0.30012864,8784 -177278,CCCN1Cc2cccc(C(=O)NCCc3ccccc3)c2C1=O,0,0.2059696,13688 -177296,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.32204723,7907 -177302,COc1ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(=O)oc2c1C,0,0.13432837,18725 -177303,COC(=O)c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.39560422,5735 -177308,O=[N+]([O-])c1ccc(Cc2cncc(O)c2)cc1,0,0.2877448,9303 -177313,CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.12519665,19378 -177321,O=C(Oc1ccc(F)cc1)c1cccnc1,0,0.18755837,14955 -177326,COc1cc2[nH]c(=S)nc(NCc3ccc(Cl)cc3)c2cc1OC,0,0.7460897,746 -177333,O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.60250753,2039 -177366,CCCN(CCC)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.27098396,10079 -177368,CCN(CC)CCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.30545574,8566 -177371,O=C1CC(c2ccc(Cl)cc2)CC(O)=C1C=NCCO,0,0.4391198,4726 -177378,COc1ccc(OS(=O)(=O)Cc2ccccc2)cc1,0,0.32577378,7741 -177396,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccc1Cl,0,0.37182972,6274 -177405,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.2093264,13474 -177417,O=C(Nc1ccccc1F)c1cccc(C(=O)Nc2ccccc2F)c1,0,0.2769443,9778 -177425,Cc1ccc(NC(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cc1,0,0.44967005,4478 -177435,O=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O,0,0.27225086,10011 -177449,O=C1CSC(=Nc2ccc(O)cc2)N1,0,0.30599022,8537 -177459,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.24289449,11456 -177462,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(Br)c1,0,0.18314332,15293 -177463,O=S(=O)(NCCc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.42184055,5094 -177468,CC(=O)Nc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)cc1,0,0.63154113,1701 -177487,CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.25173017,10994 -177493,N#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.33689493,7357 -177506,COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1,0,0.44501233,4584 -177511,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O,0,0.20129515,14005 -177524,O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)c1cccc(F)c1,0,0.34332383,7151 -177529,COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1,0,0.3339052,7465 -177537,O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.27692747,9779 -177541,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.13416539,18735 -177553,CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O,0,0.1813543,15433 -177562,CC(C)CN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1,0,0.38380417,5999 -177586,CC(C)C[C@@H](CSc1ccccc1)N1CCN(CC(C)C)CCC1=O,0,0.24724327,11223 -177601,CC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O,0,0.22846784,12320 -177608,CC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O,0,0.20563391,13717 -177628,COc1ccc2c(=O)c3ccccc3oc2c1,0,0.5249693,3107 -177644,CCn1cc(C(=O)N(C)c2ccc(OC)cc2)c2cc(OC)c(OC)cc2c1=O,0,0.4271815,4982 -177651,Cc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1C,0,0.23479313,11944 -177675,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cn1,0,0.34928632,6938 -177677,CCn1c(=O)c2cc(C(=O)N(C)CC(OC)OC)sc2c2ccccc21,0,0.35364398,6808 -177682,CC(C)CC(NC(=O)C1CCCCC1)C(=O)NC(C)c1ccccc1,0,0.19065306,14720 -177684,O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.8402377,206 -177700,O=C(NCCc1ccccc1)c1cnc2ccccc2n1,0,0.29107735,9149 -177704,CCCCN1/C(=C/c2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21,0,0.70066804,1065 -177706,COc1ccccc1NC(=O)N1CCOCC1,0,0.086158425,21790 -177724,CCOc1ccc(CCNC(=O)Nc2ccccc2C)cc1OCC,0,0.24274835,11461 -177743,C/C(=N\NC(=O)CN1CCCCC1)c1ccccc1O,0,0.26688954,10268 -177747,O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.18224025,15370 -177756,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(OC)cc1OC,0,0.3927686,5799 -177759,CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1,0,0.2436051,11416 -177771,O=C1CN(C(=O)c2ccccc2[N+](=O)[O-])C(c2ccccc2)c2cc(Br)ccc2N1,0,0.46521494,4177 -177773,CCOc1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1,0,0.33540693,7410 -177787,Clc1ccc2ccc3cccnc3c2n1,0,0.6001167,2078 -177794,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.38678184,5923 -177797,COc1cc(NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cc2ccccc2o1,1,0.7298678,848 -177826,O=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1,0,0.14140055,18234 -177827,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1O)C1=NS(=O)(=O)c2ccccc21,0,0.46334842,4218 -177833,COc1ccc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])c1,0,0.16351686,16705 -177835,Cc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.59565246,2141 -177836,O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.1588921,17038 -177837,CC(=O)Oc1ccc(OC(C)=O)c(S(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.34106603,7219 -177841,Cc1cc(C)cc(N2C(N)=NC(N)=NC2c2ccccc2F)c1,0,0.5840197,2280 -177843,O=[N+]([O-])c1ccc2nonc2c1Nc1cccc(F)c1,0,0.44322062,4634 -177855,COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC,0,0.12016165,19723 -177859,O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1,0,0.20306258,13894 -177882,Cc1cc(C(=O)Nc2ccccc2C)n(-c2ccccc2)n1,0,0.169427,16285 -177889,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,0,0.37825274,6132 -177895,O=C1CCC([N+](=O)[O-])C(c2ccc(F)c(Br)c2)N1,0,0.2112309,13358 -177897,CCOC(=O)c1nc(Nc2ccccc2CC)c2ccccc2n1,0,0.52279717,3141 -177898,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1,0,0.33228207,7520 -177900,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2,0,0.5396858,2876 -177912,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC(OC)OC)o1,0,0.10140863,20934 -177914,CCCCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.2328714,12063 -177926,COc1ccc(N2CCN(CC(O)COc3c(OC)cccc3OC)CC2)cc1,0,0.3097784,8392 -177940,O=C(NCCCn1ccnc1)c1cccc(Cl)c1,0,0.16584016,16521 -177945,COC(CNC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)OC,0,0.13893868,18415 -177947,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCC(OC)OC)cc21,0,0.122624576,19551 -177955,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.40310806,5526 -177982,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)c1,0,0.16012965,16929 -177998,Cc1ccc(C)c(C(=O)Cn2c(NCCO)nc3ccccc32)c1,0,0.47531864,3962 -178010,CCn1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.2117225,13339 -178011,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)OC,0,0.12902428,19114 -178014,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1Cl,0,0.24119021,11561 -178038,COc1cc2c(C(=O)N(C)c3ccc(F)cc3)cn(C)c(=O)c2cc1OC,0,0.40083334,5598 -178046,COc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c(OC)c1,0,0.17255403,16029 -178063,CCN(CC)CCOc1nnc(-c2ccc(OC)cc2)c2ccccc12,0,0.4956738,3587 -178080,COc1cccc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)c1OC,0,0.47042346,4061 -178083,CCc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.48654935,3753 -178089,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.25637075,10776 -178096,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.09827446,21109 -178105,C=CCn1cc(C(=O)N2CCN(CC)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.13322511,18809 -178107,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN(CC(C)C)CC(C)C)cc21,0,0.21976677,12842 -178129,COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Cl)c1OC,1,0.9159723,47 -178169,COc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.485865,3762 -178177,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.16588886,16517 -178188,CCOc1ccc(NC(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc1,0,0.4197494,5150 -178193,CCOc1ccc(CCNC(=O)Nc2ccccc2)cc1OCC,0,0.2914593,9134 -178195,COc1ccccc1NC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.212185,13307 -178215,COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.107826926,20546 -178231,COc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c(O)c1,0,0.79026,449 -178294,COCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.52623934,3083 -178312,O=C(CNC(=O)c1ccco1)Nc1ccc(Br)cc1,0,0.14019066,18318 -178314,CCc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,1,0.79167396,441 -178319,O=C(NCc1ccc(F)cc1)c1cccnc1C(=O)O,0,0.07858056,22121 -178325,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC(OC)OC)c(=O)c3c2)cc1,0,0.1710705,16158 -178332,CCCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.32481414,7778 -178334,Cc1c(C(C)(C)C)sc(=NC(=O)c2ccccc2O)n1C,0,0.51550776,3254 -178353,CC(C)(C)SCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.34032068,7246 -178367,COCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2C1=O,0,0.34530306,7084 -178376,CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.3160635,8124 -178377,COc1cc2ccccc2cc1C(=O)Nc1ccccc1Cl,0,0.7132175,968 -178379,O=C(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(Br)C1O)c1ccccc1,0,0.14228569,18175 -178388,O=C(Cc1ccc(Cl)cc1)Nc1ccccn1,0,0.1791246,15594 -178393,COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)cc1,0,0.40198645,5557 -178402,COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F,1,0.78290284,490 -178410,Cc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(N)=O)cc1,0,0.3762351,6180 -178415,CC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1,0,0.1935699,14519 -178424,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.22131102,12745 -178429,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.35819882,6671 -178438,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1,0,0.42434952,5044 -178455,O=C1Cc2cc([N+](=O)[O-])ccc2N1c1c(Cl)cccc1Cl,0,0.42706645,4985 -178457,CCn1cc(C(=O)N(C)c2ccc(OC)cc2OC)c2cc(OC)c(OC)cc2c1=O,0,0.36117426,6570 -178465,COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.47556996,3955 -178471,COc1ccc(OC)c(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.1890116,14847 -178474,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.5392245,2883 -178484,CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.11152888,20307 -178501,COc1ccc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc1OC,0,0.16731668,16416 -178508,CCc1ccc(C(O)(CC(C)C)C(CN2CCOCC2)c2ccccc2)cc1,0,0.5608148,2576 -178525,COC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.60440713,2023 -178536,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1ccc(F)cc1F,0,0.15564463,17258 -178548,CCCOc1ccccc1/C=C1/C(=O)ON=C1C,0,0.59835607,2109 -178560,CCCCOc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1,0,0.34676847,7037 -178566,Cc1nc(C(N)=O)c(N)n1CCc1ccccc1,0,0.19706471,14268 -178569,Cc1ccc(CN2CCCN(Cc3c(C)cc(C)cc3C)S2(=O)=O)cc1,0,0.39923427,5643 -178570,O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccc1,0,0.58329564,2291 -178580,Cc1cc(C(=O)Nc2ccc(F)cc2F)on1,0,0.20700252,13616 -178592,CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)cc1,0,0.3718081,6275 -178610,CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.27503186,9872 -178632,Cc1c(Cl)cccc1NC(=O)CC(Cc1ccccc1)C(=O)O,0,0.16937582,16287 -178634,COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.3557782,6743 -178644,COc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2ccccc2C)cc1,0,0.33548892,7407 -178683,O=C(CN1CCN(Cc2cccc(F)c2)CC1)Nc1ccccc1F,0,0.20402665,13814 -178696,CN(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.09255703,21442 -178698,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.17954423,15559 -178704,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.18114248,15444 -178727,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.3174343,8067 -178739,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br,0,0.19111353,14678 -178753,CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2F)cc1,0,0.37426272,6223 -178755,Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1,0,0.40088445,5596 -178756,CCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.16209328,16801 -178761,C=CCSc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.22325827,12635 -178769,O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.51415074,3281 -178787,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)c(OC)c1,0,0.28806826,9287 -178799,O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1cccc(F)c1,0,0.12010412,19725 -178805,COc1ccc(CCNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC,0,0.07975963,22077 -178808,Cc1ccc(CN2CCCN(Cc3ccccc3C)S2(=O)=O)cc1,0,0.3102288,8372 -178831,COc1ccc(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1OC,0,0.37104607,6293 -178834,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Br)cc1,0,0.23952565,11662 -178838,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCC(OC)OC)cc21,0,0.4889133,3696 -178859,Cc1ccc2nc(Nc3ccc(F)cc3)c3nncn3c2c1,0,0.58947426,2216 -178872,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F,0,0.23199841,12116 -178910,COc1ccc(CN(C)C(=O)c2cccc(C(=O)N(C)Cc3ccc(OC)cc3)c2)cc1,0,0.49869674,3536 -178913,CC1(C)OC(C)(C)/C(=C\c2ccccc2[N+](=O)[O-])C1=O,0,0.4653092,4174 -178937,COc1ccc(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.36481142,6472 -178953,COc1ccc(C(=O)CCN2CCC(C)CC2)cc1,0,0.9283111,35 -178958,CCc1ccc(OCc2ccc(C(=O)OC)o2)cc1,0,0.34857827,6967 -178965,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)(C)C)CC2,0,0.30889878,8428 -178968,CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O,0,0.69393295,1115 -178970,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.15399028,17365 -179014,Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.27451366,9893 -179019,COc1ccc(Cl)cc1Nc1nc2ccc(C)cc2n2cnnc12,1,0.67576116,1256 -179034,CC(=O)Nc1ccc(NC(=O)CC(C)n2ccnc2)cc1,0,0.11935796,19785 -179048,C=CCn1cccc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.17055002,16200 -179049,On1c(-c2ccccc2Cl)nc2ncccc21,0,0.37417224,6225 -179052,COc1ccc(Oc2coc3cc(OC(C)C(=O)O)ccc3c2=O)cc1,0,0.3696454,6334 -179056,COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.27402785,9917 -179077,Cc1ccccc1CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O,0,0.33932102,7280 -179094,Cc1noc(C(=O)Nc2cccnc2Cl)c1Cl,0,0.24142352,11548 -179107,CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O,0,0.36845636,6372 -179121,CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.100521676,20983 -179134,CCN(CCC#N)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.21077003,13392 -179147,COc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccccc2)c1=O,0,0.58330524,2290 -179162,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1,0,0.24149987,11543 -179164,CCC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.21191503,13327 -179186,Cc1ccc(O)c(NC(=O)c2onc(C)c2Cl)c1,0,0.3802946,6088 -179199,Cc1ccnc2c1ccc1ccccc12,0,0.5797721,2332 -179215,Cc1ccc(O)c(NC(=O)c2cc(C)no2)c1,0,0.21655509,13047 -179239,Cc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.21286319,13267 -179249,CC(C)(C)CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.16153242,16837 -179256,NC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.2275882,12384 -179273,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.29489717,9000 -179286,Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.28394118,9448 -179312,CCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.15996216,16942 -179329,O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1cccnc1,0,0.71142244,982 -179330,Cc1cccc(CCNCc2c(C(=O)O)c(C)n(-c3ccccc3)c2C)c1,0,0.41913885,5167 -179331,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)c(C)c1,0,0.19676429,14287 -179340,Cc1cc(C)cc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.36762583,6399 -179348,COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)C2=S)cc1OC,0,0.3479851,6991 -179349,CCOc1ccc(N(CC(=O)N/N=C(\C)c2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)cc1,0,0.32415438,7810 -179357,O=P(O)(O)Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.2946276,9013 -179365,CN(C)N1C(N)=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O,0,0.20266278,13923 -179368,COc1cc(OC)c(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,0,0.36582106,6450 -179386,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.38583976,5952 -179389,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)ccc1O,0,0.43979216,4707 -179390,CN(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.4317339,4889 -179392,CN(C)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.33276445,7502 -179406,COc1cc(NS(=O)(=O)c2csc(C(N)=O)c2)cc(OC)c1,0,0.15464173,17317 -179426,CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.66256356,1375 -179436,Cc1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1,0,0.52448136,3116 -179462,CN(C)CCNC(=O)c1nn(C)c2c1CCc1ccccc1-2,0,0.25747317,10728 -179465,CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.5143025,3278 -179466,COP(=O)(CN(Cc1ccccc1Cl)C(=S)Nc1ccccc1Cl)OC,0,0.48459002,3789 -179467,COc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.32380638,7818 -179478,Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1-c1ccccc1,0,0.58259255,2297 -179483,Cc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1,0,0.77576977,532 -179488,O=c1[nH]n(-c2ccccc2Cl)c(=O)c2ccccc12,0,0.45972613,4280 -179499,CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1,0,0.5136026,3285 -179503,CC(C)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.13239127,18871 -179508,CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.38478434,5975 -179517,CCOC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.16476564,16609 -179525,Nc1ccc(C(=O)NCCCCCCNC(=O)c2ccc(N)cc2)cc1,0,0.44756505,4536 -179550,Cc1c(C(=O)n2cnc3ccccc32)cccc1[N+](=O)[O-],0,0.29220685,9104 -179552,CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1,0,0.25670725,10762 -179559,CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccn1,0,0.4768961,3931 -179561,Brc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.19826011,14184 -179565,O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)c1ccc(F)cc1,0,0.7228276,899 -179580,CCN(CC)CCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.33057132,7581 -179597,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCC(C)C,0,0.42410797,5053 -179613,CNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.19240068,14591 -179617,COc1ccc(OC)c(CCNC(=O)CCc2cn(C)c3ccccc23)c1,0,0.28122902,9595 -179623,CCOCCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.36091852,6582 -179634,CN(C)CCN(Cc1ccccc1)C(=O)c1ccc2ccccc2n1,0,0.43832436,4740 -179640,O=C1CSC(c2ccc(F)cc2)N1c1c(F)cccc1F,0,0.29375914,9054 -179641,CN(Cc1ccccc1)C(=O)COc1cc(Cl)ccc1Cl,0,0.25237182,10957 -179642,CC(NC(=O)CCSCc1ccccc1F)c1ccccc1,0,0.1441516,18053 -179644,COC(CNC(=O)c1ccc2c(c1)ncn2C1CCCCCC1)OC,0,0.14460157,18013 -179668,Cc1ccccc1Cn1cc(CCC(=O)N2CCOCC2)c2ccccc21,0,0.23435815,11962 -179673,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1,0,0.3409398,7223 -179679,CC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.2406112,11604 -179683,CCOc1ccc(Br)cc1C(=O)N/N=C/c1cccc(C)n1,1,0.62035495,1819 -179694,COCCCNC(=O)c1ccc(CSCc2ccc(C)cc2)o1,0,0.24514157,11334 -179723,CCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1,0,0.20637186,13652 -179724,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.36401948,6492 -179730,COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1,0,0.42445543,5042 -179760,Cc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21,0,0.2330183,12057 -179782,COc1ccc(/C=N/N(C)C2=NCCN2)c(OC)c1OC,0,0.41229117,5303 -179793,Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl,0,0.26078007,10584 -179811,O=C(c1ccco1)N1CCN(Cc2ccccc2Br)CC1,0,0.18887444,14858 -179827,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(F)cc1)CC(=O)N2,0,0.43345124,4851 -179831,Cc1ccc(S(=O)(=O)/N=C(\N)c2ccc(Cl)cc2)cc1,0,0.39492738,5751 -179852,Cc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1F,0,0.28274977,9504 -179853,CC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.1447507,17997 -179865,CCOc1ccccc1/C=N/Nc1nc(C)cc(=O)[nH]1,0,0.58545333,2261 -179877,O=C(Nc1cccs1)Nc1cccnc1Cl,0,0.28248015,9520 -179881,COc1ccc(NC(=O)n2ncc3cc(Cl)ccc32)cc1OC,0,0.2358812,11874 -179899,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.31075373,8341 -179901,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccccc1Cl,0,0.3491743,6944 -179906,COc1ccc2ccccc2c1-c1csc(N)n1,0,0.69242847,1134 -179913,CCN=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1CC,1,0.7092514,998 -179919,Cc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1,0,0.13892257,18417 -179922,CC1=C(C(=O)Nc2cc(C(=O)NCCCOC(C)C)ccc2C)SCCO1,0,0.22941427,12269 -179933,CCN(c1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.18834114,14900 -179938,CC1CCN(c2ccc3nnc(CCC(=O)NCCCOC(C)C)n3n2)CC1,0,0.14247566,18162 -179963,Cc1ccc(CNC(=O)CCSCc2ccccc2F)cc1,0,0.19699909,14272 -179966,Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1,0,0.62504363,1774 -179974,O=C(O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.20157391,13990 -179979,O=C1CSC(c2ccccc2)N1c1ccccc1F,0,0.24683969,11238 -180013,COCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.11273202,20219 -180021,CCOc1ccccc1N(C)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.3926476,5805 -180029,CCOC(=O)N1CCN(Cc2nc3cc(NC(C)=O)ccc3n2C)CC1,0,0.18622343,15045 -180036,CC1=C(C(=O)Nc2cc(C(=O)NCCC(C)C)ccc2C)SCCO1,0,0.20694944,13619 -180047,Cc1ccc(CN2C(=O)CSC2c2ccccc2F)cc1,0,0.36778912,6390 -180074,C=CCc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)c(OC)c1,0,0.244673,11357 -180078,O=c1ccc2ccc(OCc3ccccc3)cc2o1,0,0.5036489,3449 -180088,CC1CCCN(C2(O)C(=O)Nc3c(C(F)(F)F)cccc32)C1,0,0.13338505,18805 -180104,CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.52188504,3152 -180116,CCOC(=O)N1CCN(CC(O)COc2ccc(C)c(C)c2)CC1,0,0.13276453,18851 -180132,COc1ccc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc1OC,0,0.4618362,4243 -180135,COc1ccccc1Oc1coc2cc(OCC(N)=O)ccc2c1=O,0,0.23712619,11799 -180145,COCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.18970874,14801 -180159,O=C(Nc1cccc(C(F)(F)F)c1)OC1CN2CCC1CC2,0,0.22589478,12474 -180172,COc1ccc(-c2cc(C(=O)N(C)Cc3cccc(OC)c3OC)c3ccccc3n2)cc1OC,0,0.8324877,237 -180181,COc1ccc(CN(C)C(=O)Cc2ccsc2)c(OC)c1OC,0,0.20839618,13529 -180187,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1,0,0.27603242,9821 -180194,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.14240526,18166 -180199,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(C)noc3C)cc2)c1C,0,0.55103767,2713 -180209,OC(c1nc2ccc(F)cc2[nH]1)C(O)c1nc2ccc(F)cc2[nH]1,0,0.74226624,771 -180210,O=C1NCCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.21355118,13232 -180212,O=C(NCCCNC(=O)c1c(F)cccc1F)c1c(F)cccc1F,0,0.1951549,14400 -180218,CCCN(CC(=O)Nc1ccccc1OC)Cc1c(O)ccc2ccccc12,0,0.552642,2683 -180226,CC(C)NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.22404186,12586 -180229,Nc1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21,0,0.4139987,5270 -180231,CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1cccs1,0,0.32078865,7942 -180255,CC(C)(C)NC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.328494,7655 -180277,Brc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.57499796,2396 -180283,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC(C)C)c1,1,0.19106533,14685 -180308,Nc1nc2c(s1)CCc1ccccc1-2,0,0.3975278,5694 -180311,Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1C,0,0.6195803,1833 -180327,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.16289791,16750 -180334,COc1ccccc1C1CCN(Cc2ccccc2Cl)CC1,0,0.40756965,5403 -180335,CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.09198918,21471 -180347,O=C(CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.288495,9269 -180354,CC(CCC(C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O,0,0.20372036,13849 -180393,Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccncc1,0,0.42078796,5118 -180397,O=C(c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.2651424,10358 -180401,Clc1ccc(NCc2cccnc2)cc1,0,0.28136685,9589 -180410,Cc1cc(S(=O)(=O)NCC2CC2)c(Cl)cc1Cl,0,0.2843879,9430 -180411,CCCCCC(=O)O/N=C(\C)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.19034469,14743 -180426,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.16337489,16714 -180449,CCOc1ccccc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,0,0.66408813,1356 -180482,COc1ccc(CCNCC(O)COc2cccc(C(C)=O)c2)cc1OC,0,0.21443628,13176 -180502,Cc1cccc(C)c1N1C(=O)CCC(C)(C)C1=O,0,0.23038745,12204 -180528,CC(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.23480438,11943 -180533,N#CCCN1C(=O)C2(OCCO2)c2ccccc21,0,0.11888738,19816 -180546,Nc1cc(=O)[nH]c(SCCSc2ccccc2F)n1,0,0.22706139,12412 -180553,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1ccccc1,0,0.12609035,19316 -180570,Fc1ccccc1NC(=S)Nc1ccccc1F,0,0.16357967,16700 -180589,CN(C)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.10589922,20686 -180601,O=C(CN1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.101649016,20917 -180610,COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1,0,0.41468802,5254 -180620,COc1ccccc1S(=O)(=O)Nc1cc(C)nn1-c1ccc(C)cc1,0,0.28564456,9384 -180621,Cc1cc(N2CCN(CC(O)C(F)(F)F)CC2)c2ccccc2n1,0,0.34045172,7242 -180636,CCOc1ccccc1N1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.20041347,14050 -180644,CSc1ccc(CN(C)C(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1,1,0.40051195,5607 -180652,COc1ccc(CC(=O)NC2CC2)cc1OC,0,0.12342264,19509 -180684,O=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3,0,0.3609561,6580 -180693,Cc1nn(C(C)(C)C)c(NC(=O)c2ccccc2)c1C#N,0,0.31551948,8144 -180700,N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.24245036,11479 -180704,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,0,0.20531364,13736 -180713,CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S,0,0.22759317,12383 -180761,N#Cc1cncc(C#Cc2ccccc2)c1,0,0.3848051,5974 -180771,NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3ccccc3s2)cc1,0,0.15204352,17481 -180786,O=C(N/N=C/c1c(F)cccc1Cl)C1CC1,0,0.24740544,11204 -180794,COc1cc2c(cc1OC)CN(C(=O)Cc1c(F)cccc1Cl)CC2,0,0.4789528,3887 -180809,N#Cc1ccc(CNC(=O)N2CCOCC2)cc1,0,0.06711805,22550 -180810,Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O,0,0.28116888,9600 -180834,O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1,0,0.06802653,22520 -180849,CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24778253,11171 -180856,CSc1ccccc1NC(=O)c1cc(Cl)sc1Cl,0,0.6301696,1711 -180867,Cc1ccc(OCc2cccc(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])n1,0,0.31390467,8215 -180879,CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.19721653,14253 -180881,CC(=O)Nc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,0,0.26558852,10333 -180882,CN(CCc1ccccn1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.118285514,19857 -180910,O=c1c2c([nH]n1-c1ccccc1)CCSC2,0,0.28287664,9497 -180920,O=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F,0,0.21691358,13021 -180931,COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1,0,0.2964819,8914 -180934,CC1(C)CC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,0,0.29062557,9167 -180946,O=C(NC1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1,0,0.40562496,5452 -180954,NNC(=O)C1c2ccccc2Oc2ccccc21,0,0.4366327,4778 -180962,O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1,0,0.46534187,4172 -180976,O=C(Nc1ccc2ccccc2n1)c1ccc(Cl)cc1,0,0.4868588,3746 -180983,COc1ccccc1C(CNc1nc(C(F)(F)F)nc2ccccc12)N(C)C,0,0.7356682,814 -181008,O=C(O)COCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.1683001,16355 -181011,Cc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1,0,0.30882296,8431 -181018,COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CCCC1=O,0,0.20572568,13710 -181027,COc1ccc(CCNC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OC,0,0.36437222,6481 -181048,CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1,0,0.2658133,10319 -181052,O=C(O)CSCC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1,0,0.20401222,13817 -181058,Cc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.4647452,4191 -181059,O=C(O)COCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.08542151,21821 -181071,Cn1ncc(Br)c1NC(=O)Nc1ccc(Cl)cc1,0,0.32516152,7762 -181081,Cn1nccc1NC(=O)Nc1cccc(Br)c1,0,0.21227163,13303 -181092,COc1cccc(OC)c1C(=O)Nc1ccnn1C,0,0.20506741,13760 -181120,CCc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1,0,0.61738086,1868 -181124,NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.3409802,7221 -181125,Cc1nnc(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.18997154,14774 -181134,N#Cc1ccc(COc2cccnc2[N+](=O)[O-])cc1,0,0.2730247,9963 -181136,CCOc1cc(C(=O)O)ccc1OCCOc1ccccc1,0,0.23124494,12154 -181144,CN(C)C(CNC(=O)c1coc2ccccc2c1=O)c1ccccc1,0,0.31053478,8353 -181167,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.10983457,20420 -181173,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,0,0.4889754,3693 -181193,O=C(Oc1ccccc1)N1CCCC1,0,0.12704557,19259 -181207,Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1,0,0.22378893,12604 -181208,Cc1ccc(CNC(=O)Nc2ccccc2)n1C,0,0.122132726,19592 -181209,Cc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl,0,0.1768918,15735 -181211,O=C(O)CSCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.22009686,12826 -181221,CCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OCC(=O)N(C)C,1,0.54278255,2833 -181237,O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(C(F)(F)F)cc1,0,0.28173408,9566 -181242,CCNC(=S)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.23233937,12089 -181243,COc1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c(OC)c1,0,0.18394007,15232 -181256,Cc1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.32196134,7909 -181297,CC(Sc1nc2ccccc2s1)C(=O)N(C)Cc1ccccc1,0,0.30938318,8406 -181301,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1,0,0.1190029,19807 -181314,Cc1cnc(C(=O)OCc2ccc(Br)cc2)cn1,0,0.21461743,13162 -181324,Cc1ccc(/C=N/Nc2ccccn2)s1,0,0.32347792,7829 -181345,CCN1C(=O)C(=O)N(Cc2ccc(OC)c(F)c2)C1=O,0,0.17899165,15608 -181348,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.14533068,17956 -181350,CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.23015764,12222 -181367,O=C(CN1CCCCCC1)Nc1ccccc1OC(F)F,0,0.1557411,17253 -181376,COc1cc(SC)ccc1C(=O)NCC1CCCCC1,0,0.19452934,14447 -181378,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N(C)C,0,0.060679242,22726 -181392,CC(=O)c1cccc(S(=O)(=O)NCC(C)(C)N2CCOCC2)c1,0,0.119877234,19741 -181395,CC(=O)c1cc(F)ccc1OCC(=O)N1CCCc2ccccc21,0,0.23521255,11921 -181412,COC(=O)c1ccc(CN(c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,1,0.8443698,189 -181422,CC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.36763388,6398 -181426,CCOc1ccc(C(C)=O)cc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.23221359,12098 -181427,COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O,0,0.521424,3157 -181456,CCOC(=O)c1cc(NC(=O)NC2CCCCC2)c(C)nc1C,0,0.15107788,17569 -181457,Cc1ccc2c(CN(C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C,0,0.52852505,3039 -181471,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2,0,0.52622753,3084 -181472,COc1ccccc1CNC(=O)c1sccc1C,0,0.1760019,15801 -181474,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)NC2=O)cc1,0,0.4082732,5385 -181488,COc1cccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1,0,0.46409878,4203 -181503,COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1OC,0,0.10978385,20422 -181517,COC(=O)C1CCN(C(=O)Cn2nnc(-c3cccc(F)c3)n2)CC1,0,0.05439,22846 -181526,CCOC(=O)c1cc(NC(=O)N(C)C2CCCCC2)c(C)nc1C,0,0.16944699,16280 -181535,COCC(C)NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)c2ccccc2)cc1,0,0.20804022,13547 -181554,CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.27830046,9714 -181617,O=C(Cc1ccccc1F)Nc1cc(Cl)ccc1N1CCCC1,0,0.3913873,5822 -181634,COc1cccc(Cn2c(=O)oc3ccccc32)c1,0,0.4053852,5457 -181641,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C(C)C,0,0.4382531,4741 -181661,COCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.10078187,20966 -181739,O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1,0,0.27497992,9874 -181748,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.07220805,22380 -181762,COc1ccc(-c2csc3ncnc(N4CCN(CCO)CC4)c23)cc1,0,0.619025,1842 -181776,Cc1ccc(C(=O)Nc2ncc(C)s2)s1,0,0.37432146,6220 -181783,COC(=O)c1ccc(C)c(NC(=O)C(CCSC)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.25899875,10661 -181787,COc1ccc(CCC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1OC,0,0.18982354,14789 -181788,CCC(C)c1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.42380098,5060 -181790,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3cccc(C)n3)c2)c1,0,0.74624264,745 -181807,O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccccc2C(F)(F)F)c1Cl,0,0.81562734,307 -181810,CCn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2Cc1ccccc1,0,0.42828938,4961 -181815,CC(=O)c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.6507995,1482 -181840,COc1ccc(CC(=O)NC2CCSc3ccccc32)c(OC)c1,0,0.31894577,8011 -181848,OC(CN1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.31772643,8061 -181855,Cn1ccnc1C(=O)c1cccc(Br)c1,0,0.27090073,10083 -181857,C/C(=N\OCc1ccc(C#N)cc1)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.18264277,15335 -181876,Cc1ccc(CNC(=O)Nc2ccccc2)c(C)c1,0,0.29495656,8996 -181890,Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.067201935,22547 -181894,Cc1occc1C(=O)/C(C#N)=C/c1ccc(O)c(Br)c1,0,0.7570861,671 -181910,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.07293151,22351 -181921,Cn1c(=O)c2c(ncn2CCOc2ccc(Br)cc2)n(C)c1=O,0,0.25631118,10780 -181967,COc1cc(CCC(=O)Nc2ncc(C)s2)cc(OC)c1OC,0,0.43117234,4904 -182021,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1,0,0.1658281,16522 -182028,CC1CCCN(C(=O)CSc2ncccn2)C1,0,0.028939582,23084 -182045,COc1ccc(C(C)(C)C)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,1,0.5573455,2617 -182055,Fc1cccc(/C=N/Nc2nncc3ccccc23)c1,0,0.58675736,2250 -182070,O=C(Cc1ccccc1F)NCC(=O)Nc1ccccc1Br,0,0.114098206,20138 -182076,Cc1cccc(OCCOC(=O)c2c(-c3ccccc3)noc2C)c1,1,0.5277398,3054 -182080,CCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1,0,0.20346066,13867 -182091,CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ccccc1,0,0.14074063,18268 -182108,CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.20263767,13926 -182126,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.6216498,1810 -182159,Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4447419,4591 -182166,COC(=O)c1cc(OC(=O)CCc2ccc(OC)c(OC)c2)cc(C(=O)OC)c1,0,0.22625102,12452 -182168,COc1ccc(CN(C)CC(O)COc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1OC,0,0.7644548,620 -182172,COc1ccccc1C(C)NC(=O)Cc1ccsc1,0,0.17840675,15650 -182181,O=C(COc1ccccc1Br)Nc1ccc2c(c1)OCCCO2,0,0.33369198,7474 -182188,CC(=O)Nc1ccc(C(=O)NCC2CCCCC2)cc1,0,0.17595808,15806 -182200,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.43980387,4706 -182219,NS(=O)(=O)c1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1,0,0.16752616,16399 -182223,Cc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccccc1,0,0.11182711,20286 -182226,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.07434641,22285 -182272,O=C(O)c1cc(N/N=C/c2ccc(-c3ccccc3)cc2)ccc1Cl,1,0.83231276,238 -182275,COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1OC,0,0.7959473,417 -182293,CS(=O)(=O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.29629138,8922 -182324,Cc1cnc(NC(=O)Cc2ccccc2Cl)s1,0,0.33448556,7439 -182343,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1,0,0.088712394,21659 -182395,COc1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.10563945,20700 -182400,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.19045441,14732 -182408,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2CCOC,0,0.187216,14982 -182411,COc1ccc(CN(C)CC(=O)N2CCc3ccccc3C2)cc1,0,0.14657949,17881 -182443,COc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1OC,0,0.70157206,1058 -182447,Cc1ccccc1CN1CCc2cc([N+](=O)[O-])ccc21,0,0.3750263,6206 -182471,COc1cc(-c2nnc3n2CCCCC3)cc(OC)c1OC,0,0.2913957,9138 -182475,CC1Cc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1,0,0.44567883,4572 -182476,COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.13587953,18614 -182486,Cc1ccnc(NC(=O)c2ccc(Br)s2)c1,0,0.3708085,6304 -182489,COc1cccc(NC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1,1,0.73985094,789 -182498,C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1,0,0.32653496,7708 -182501,C/C(=N\N(C)C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.49312276,3627 -182506,CC1CN(C(C)C(=O)NC(c2ccccc2)c2ccccc2)CC(C)O1,0,0.2311028,12162 -182518,NS(=O)(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.8120625,328 -182534,O=C(NC(O)C(=O)c1ccccc1)c1ccc(F)cc1,0,0.21948211,12859 -182541,O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2c1,1,0.9528406,8 -182545,O=C(CSc1nncn1-c1ccccc1)Nc1c(F)cccc1F,0,0.0981075,21120 -182550,COc1cccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)c1,0,0.17008272,16231 -182565,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)ccc1C,0,0.21312317,13259 -182578,CCOC(=O)C1CCCN(CC(O)COCc2ccccc2OC)C1,0,0.08051253,22054 -182580,COc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.17144431,16125 -182595,O=C1Cc2ccccc2C(=O)N1c1ccccc1,0,0.27403077,9916 -182617,O=C(NCCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.21015367,13420 -182624,CN(C)S(=O)(=O)c1cccc(CSCc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.23813142,11740 -182631,FC(F)Oc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.50802964,3372 -182654,CCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1,0,0.20943038,13469 -182656,O=[N+]([O-])c1ncccc1OCc1ccc(-c2ccccc2)cc1,0,0.58959144,2214 -182675,Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.177208,15715 -182676,Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.17956845,15558 -182718,CC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1,0,0.25209677,10970 -182734,COc1ccc(/C(C)=N/N2CCCCC2)c(O)c1,0,0.28309947,9482 -182736,O=C(CN1CCCCCC1)Nc1ccc(Cl)cc1F,0,0.1920689,14616 -182753,CCOc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.50575036,3415 -182754,CC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O,0,0.15861517,17059 -182759,COc1ccc(-c2nnc3n2CCCCC3)cc1OC,0,0.19052331,14730 -182777,COc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.18127856,15440 -182786,CN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccccc2o1,0,0.38003954,6096 -182804,CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,0,0.7202314,921 -182809,CCOc1ccccc1OCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.104054496,20783 -182813,CC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.510954,3323 -182815,Cc1cc(C)n2nc(SCc3ccc(C#N)cc3)nc2n1,0,0.08370455,21907 -182818,CC(NC(=O)C(C)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.30609432,8533 -182825,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc([N+](=O)[O-])cc1,0,0.23400648,11979 -182852,COc1ccc(CCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1,0,0.32793617,7671 -182853,COc1ccc(C)cc1-c1nc2ccccc2c(-c2ccccc2)c1CC(=O)O,0,0.8379703,211 -182869,Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1,1,0.8245602,270 -182878,N#CCCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.113727085,20157 -182879,Cc1ccc(CNc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.3699744,6324 -182884,O=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.0719288,22391 -182888,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccco1,0,0.07968078,22080 -182900,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1,0,0.30986258,8388 -182935,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.27154317,10047 -182947,CCOC(=O)C#CC(CCc1ccccc1)OS(N)(=O)=O,1,0.18798158,14924 -182962,NS(=O)(=O)Oc1ccccc1,0,0.24336527,11429 -182964,CC(C)(C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1,0,0.30875492,8433 -182971,NS(=O)(=O)OC(CCc1ccccc1)C(Cl)(Cl)Cl,0,0.50918067,3349 -182976,CC(C)(C)SC(=O)CC1NS(=O)(=O)OC2CCCCC12,0,0.14690238,17851 -183038,COc1cc(/C=C/C(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.17249161,16038 -183046,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCC1,0,0.08047115,22059 -183047,COc1cc(C(=O)/C=C/c2cccnc2)ccc1O,1,0.8865082,85 -183051,COc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,0,0.28925556,9235 -183053,Cc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)cs1,0,0.28246266,9522 -183066,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1,1,0.4645181,4197 -183073,COC(=O)CCc1cccc(CCC(=O)OC)c1,0,0.16620612,16492 -183086,O=C(NC1CCCc2ccccc21)c1ccc(F)cc1F,0,0.28941953,9230 -183087,COc1ccc(CNC(=O)CCCSc2ccccc2)cc1,0,0.26695612,10266 -183096,NS(=O)(=O)CCCc1ccccc1,0,0.21924783,12879 -183110,CC(=O)OCCC(C)(C)NS(=O)(=O)OCC(Cl)(Cl)Cl,0,0.23849913,11721 -183116,CS(=O)(=O)N(CC(=O)O)Cc1cccc(CN(CC(=O)O)S(C)(=O)=O)c1,0,0.1145277,20110 -183122,C=CCC1NS(=O)(=O)OCC1NC(=O)OCC(Cl)(Cl)Cl,0,0.16888338,16320 -183123,O=c1ccc2cc([N+](=O)[O-])c(CCO)cc2o1,0,0.35945696,6629 -183144,COC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(C(=O)OC)cc1,0,0.26339817,10455 -183194,Cc1ccc(C(=O)NCC(=O)N2CCCCCC2)cc1,0,0.087854676,21709 -183203,O=C(O)C/C(=C\c1cc2c(cc1Br)OCO2)c1nc2ccccc2s1,0,0.7053781,1027 -183205,CCOc1ccccc1C(=O)NCC(=O)N(C)Cc1ccccc1C,0,0.13309146,18819 -183210,CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.27104953,10071 -183240,COc1ccc(C(CNC(=O)CCc2ccsc2)N(C)C)cc1,0,0.16649474,16470 -183244,CCN(Cc1ccc(OC)c(F)c1)C(=O)c1oc2ccccc2c1COC,0,0.4004242,5610 -183250,CCN1CCN(c2ncnc3scc(-c4ccc(C)c(C)c4)c23)CC1,0,0.72725433,861 -183259,Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1C,0,0.29802647,8867 -183270,CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.39975196,5626 -183274,CCC(=O)Nc1ccccc1,0,0.17184313,16092 -183284,CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)s2)n1,0,0.24167578,11531 -183286,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc([N+](=O)[O-])ccc1Cl)n2CCOC,0,0.38435867,5988 -183304,CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)cc1OC,0,0.29125017,9144 -183310,CCOc1ccc(CN(C)C(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.10030946,20997 -183311,CN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.18521129,15128 -183313,CN(C)c1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.18919827,14829 -183316,Cc1ccc(S(N)(=O)=O)cc1,0,0.24032418,11619 -183319,CCOc1ccc(C(=O)NCC(=O)N2CCCC2)cc1,0,0.112968124,20207 -183325,CC(C)OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.18902253,14845 -183336,CC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C,0,0.10659108,20632 -183340,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.33377224,7470 -183357,CN(C)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.1182187,19867 -183371,O=C(NCc1ccc(F)cc1)c1cnc(Cl)c(Cl)c1,0,0.25367936,10900 -183375,O=C(O)COc1ccc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)cc1,0,0.41423416,5265 -183377,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1,0,0.11471293,20094 -183412,COc1ccc(N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)cc1,0,0.32355192,7824 -183416,Cc1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)o1,0,0.49488723,3595 -183424,CC(=O)Oc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.16651903,16469 -183425,Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1,0,0.42007163,5144 -183431,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.123219326,19519 -183442,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.25031427,11061 -183446,CCOCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.24939339,11106 -183458,Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(C(C)(C)C)n1,0,0.33783817,7335 -183471,O=C(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,0,0.17342149,15970 -183472,CCOC(=O)Nc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1,0,0.28468403,9421 -183473,COc1cccc(NC(=O)CC(=O)c2ccccc2)c1,0,0.17676595,15750 -183478,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O,0,0.11661334,19984 -183494,O=C(O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl,0,0.23032789,12212 -183501,COc1ccccc1C(C)NC(=O)CNC(=O)C1CCCCC1,0,0.08454127,21863 -183506,CC(=O)N=c1sccn1CC(O)c1ccc(Br)cc1,0,0.22016609,12818 -183515,COC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F,0,0.05712071,22783 -183524,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1,0,0.21284023,13271 -183542,COc1cc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc(OC)c1OC,0,0.6402431,1600 -183544,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1,0,0.14702271,17842 -183548,CC1(COS(N)(=O)=O)CCCCC1,0,0.19682056,14281 -183556,FC(F)(F)c1ccc(Cl)c(NC2=NCCCCC2)c1,0,0.42077225,5120 -183570,Cc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(C)c1OC(F)F,0,0.4439874,4613 -183588,O=C(CSc1ccc(F)cc1)NCCc1ccc(Cl)cc1,0,0.2958215,8947 -183597,CC(C)[C@H](NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)O,0,0.22488071,12534 -183603,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1,1,0.61329794,1913 -183604,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)NCC(F)(F)F,0,0.09541515,21282 -183662,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COc2ccccc2F)CC1,0,0.17917456,15587 -183676,COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1,0,0.38764513,5902 -183678,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.19429056,14470 -183715,COc1ccc(C2(C)NC(=O)NC2=O)cc1OC,0,0.27941865,9669 -183732,CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.48593998,3759 -183734,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(OC)c1,0,0.10650797,20639 -183740,CC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1,0,0.12592322,19328 -183752,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(C)c(F)c2)c1,0,0.08155174,22003 -183755,CC1CCCCC1Nc1ncnc2sccc12,0,0.27899048,9683 -183773,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C2=O)cc1,0,0.10723248,20588 -183802,CC(=O)N1CCC(C(=O)NCCOc2cccc(C)c2)CC1,0,0.06680987,22561 -183805,CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.08493552,21847 -183820,CC12CC3(C)CC(C)(C1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)(C2)C3,0,0.095693335,21263 -183835,COc1ccc(Cl)cc1NC(=O)CC(=O)Nc1cc(Cl)ccc1OC,0,0.38367343,6005 -183842,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1,0,0.06918366,22487 -183851,CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCCCC1,0,0.15375231,17382 -183859,CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1OC,0,0.27861983,9706 -183873,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)O)C1=O,0,0.12944332,19082 -183881,Cn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.57251275,2424 -183919,CN(CC(=O)NCCCc1ccccc1)Cc1ccc(Br)cc1,0,0.19169536,14637 -183928,COc1cc(CCC(=O)NCc2ccc(F)cc2)cc(OC)c1OC,0,0.36906376,6359 -183936,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3Cl)C2=O)cc1,0,0.18327162,15285 -183941,CS(=O)(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)c([N+](=O)[O-])c1,0,0.44338453,4628 -183955,CCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.17138964,16129 -183960,O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NC1CCCC1,0,0.14829515,17757 -183964,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.2672427,10253 -183969,CCc1cccc(C)c1NC(=O)CCNC(=O)c1cccc(C)c1,0,0.079663135,22082 -183995,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(F)cc1,0,0.1712185,16144 -183996,Fc1ccc(N=Cc2ccc[nH]2)cc1,0,0.2290449,12289 -184000,COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.27249065,9992 -184010,CC1CCCN(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1,1,0.27662823,9793 -184018,COc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1,0,0.18337868,15277 -184020,C=CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.12849645,19160 -184027,CC(=O)NC(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.15861328,17060 -184042,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.2954302,8973 -184051,O=C(CSc1nncn1-c1ccccc1)Nc1cc(F)ccc1F,0,0.20579429,13701 -184064,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.07638208,22214 -184092,Clc1cccc(OCc2nnc(-c3ccccc3Br)o2)c1,0,0.4201571,5139 -184093,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(F)cc1)CC2,0,0.7240935,890 -184098,COc1cccc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1,0,0.6476805,1521 -184107,Cc1ccc(CC(=O)NC2CCCc3ccccc32)cc1C,0,0.3323128,7519 -184127,NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1,0,0.07319189,22342 -184142,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OC,0,0.08355849,21917 -184144,COc1ccc(CCC(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1OC,0,0.076274045,22220 -184150,Cc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.09943432,21043 -184166,COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1OC,0,0.18631372,15036 -184188,COc1ccc(CNC(=O)CN(C)Cc2ccccc2F)cc1OC,0,0.13887024,18422 -184199,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.054078713,22856 -184225,CCOc1cccc(/C=N/N=C/c2cccc(OCC)c2O)c1O,0,0.82350117,276 -184228,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(OC)c1,0,0.08887993,21646 -184229,COc1cc(OC)cc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.13025224,19016 -184236,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(F)F)cc1,0,0.6370904,1634 -184241,COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.1063311,20659 -184253,COC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C,1,0.7874165,459 -184259,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccccc1,0,0.1450324,17976 -184261,COc1ccccc1CCC(=O)NNC(=O)c1ccccc1,0,0.07549838,22247 -184272,CN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1,0,0.32078013,7943 -184276,COc1ccc(CCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.33031315,7593 -184283,CCOc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.2570887,10747 -184309,O=C(CNC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl,0,0.40380672,5511 -184327,CS(=O)(=O)Cc1cccc(C(=O)NN(c2ccccc2)c2ccccc2)c1,0,0.23401485,11977 -184339,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccccc1,0,0.15312201,17408 -184415,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Oc2ccccc2)cc1,1,0.6776657,1235 -184418,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.4290697,4943 -184463,COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1,0,0.19966133,14091 -184475,COC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.26462126,10393 -184479,CC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.1569058,17174 -184508,CCN(CC)CCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.20275262,13913 -184510,O=C(OCC(=O)N1CCOCC1)c1cc(F)c(F)cc1Cl,0,0.051394723,22904 -184538,CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1,0,0.15147503,17536 -184543,Cc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1,0,0.09254085,21443 -184547,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2,0,0.708677,1002 -184553,CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OCC,0,0.28127548,9593 -184580,CCOc1ccccc1C(=O)NCC(=O)N(C)Cc1cccnc1,0,0.114689834,20096 -184581,C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1,0,0.07738642,22173 -184585,CN1CCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)CC1,0,0.3428013,7167 -184587,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2,0,0.29654709,8913 -184588,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.1340828,18746 -184591,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3cccs3)C2)c1,0,0.31621,8118 -184596,CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2,0,0.51820195,3193 -184621,Cc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)n1C,0,0.20495288,13766 -184622,C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1,0,0.34635046,7050 -184635,CCCCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.22527741,12513 -184659,COc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c(OC)c1,0,0.2830113,9492 -184666,Fc1ccccc1-c1csc(-c2cccnc2)n1,0,0.39473987,5754 -184676,O=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1,0,0.6442699,1564 -184678,Cc1nc(SCc2cccnc2)[nH]c(=O)c1C,0,0.24330886,11433 -184681,COc1cccc(C(=O)NC2CCCc3ccccc32)c1OC,0,0.31609666,8122 -184689,Cc1ccc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2c1,0,0.2527755,10945 -184695,Cc1ccc(CC(=O)Nc2nnc(-c3ccc(F)cc3)o2)c(C)c1,0,0.4134673,5280 -184696,O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)C(F)(F)F,0,0.35409725,6795 -184724,CCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.26438352,10406 -184735,CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.11828503,19858 -184736,CC1CN(C(=O)COC(=O)c2ccc(F)cc2Cl)CC(C)O1,0,0.11683611,19963 -184741,CCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12,0,0.5088431,3361 -184748,N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0,0.3135175,8230 -184750,Cc1cc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.42899212,4946 -184753,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1Br,0,0.14374407,18077 -184755,Cc1c(/C=N/O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.6647265,1346 -184759,CCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.15110424,17564 -184763,CCC(CC)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.16017464,16925 -184770,CCc1cccc2sc(NC(=O)C3CC3)nc12,0,0.32423434,7805 -184775,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.2690867,10166 -184789,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C1CC1,0,0.5639966,2529 -184803,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1,0,0.10678282,20615 -184804,COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,1,0.80404854,363 -184806,C#CCn1cnc2c(oc3ccccc32)c1=O,0,0.31517932,8160 -184822,Cc1ccc(C)c(OCC(O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.36874628,6366 -184823,NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,0,0.70373595,1042 -184844,CCCNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.14605589,17913 -184845,CNC(=O)COc1coc(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O,0,0.12236985,19576 -184869,COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(OC)c1OC,0,0.13444981,18714 -184881,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,0,0.28956714,9220 -184883,COc1ccc(Cl)cc1C(=O)NCCCSc1ccccc1,0,0.2787698,9697 -184904,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.08806409,21698 -184919,O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12,0,0.428804,4950 -184920,CC(CCc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccccc12,1,0.3091217,8416 -184934,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.28222567,9538 -184935,CC(=O)N1CCN=C1SCc1cccc(C)c1,0,0.15822233,17091 -184974,O=C(O)c1ccccc1SCc1csc(-c2ccccc2)n1,0,0.28536242,9395 -184982,CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.34511504,7094 -184985,c1ccc(CCNC2CCCCCC2)cc1,0,0.2358955,11872 -184986,CNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.14351887,18095 -185015,CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C,0,0.56856436,2474 -185025,CCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1,0,0.2615837,10542 -185035,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCN(c2ccccc2)CC1,0,0.1994715,14108 -185047,O=C1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2N1,0,0.34704506,7027 -185057,Cc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1C,0,0.17641014,15774 -185058,C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.251225,11018 -185060,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1,0,0.0817258,21994 -185076,O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)ccc1Cl,1,0.81505364,309 -185088,Cc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl,0,0.3123167,8269 -185099,COc1ccc(Cl)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.21514529,13132 -185113,Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCOCC2)cc1,0,0.04383751,22993 -185129,Cc1csc(NC(=O)Cc2ccccc2Cl)n1,0,0.2787086,9701 -185134,CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.08911239,21632 -185155,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCCC2)c1C,0,0.195004,14411 -185174,CC(C)(C)c1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.55511904,2644 -185182,CC1CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC(C)O1,0,0.09859427,21098 -185183,COc1ccc(C(=O)CNc2cccc(F)c2)cc1,0,0.42977288,4928 -185193,CCCCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.19713339,14262 -185194,O=C(CSc1cc(Cl)ccc1Cl)NC1CCCC1,0,0.19335708,14530 -185221,CC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.38638967,5936 -185224,O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)cc1,0,0.3429322,7161 -185246,CC(=O)c1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1,0,0.11259287,20232 -185254,Cc1nn(CCOc2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.37777933,6148 -185256,Cc1cc2oc(=O)cc(CN(C)Cc3cccc(F)c3)c2cc1Cl,0,0.72506595,883 -185257,Cc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1,0,0.70745194,1007 -185260,CN(C)c1ccc(CNc2ncnc3sccc23)cc1,0,0.4769781,3928 -185261,O=c1[nH]c2ccccc2nc1Cc1ccc(Cl)cc1,0,0.60094327,2062 -185284,CCC(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1,0,0.24160787,11535 -185302,Cc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)o1,0,0.7604076,654 -185328,Cc1cccc(C(=O)OC2CCCN(C)C2)c1C,0,0.21754056,12984 -185350,CCOc1ncccc1C(=O)N(CC)CC(=O)NCc1ccc(Cl)cc1,0,0.10695984,20602 -185352,O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1,0,0.15388204,17373 -185362,CCCS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.22594754,12473 -185369,CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2,0,0.35553735,6751 -185378,CN(C)S(=O)(=O)c1cccc(NC(=O)c2c[nH]c3ccccc23)c1,0,0.21720947,13006 -185395,COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc2c1,0,0.4985801,3539 -185453,COc1cccc(CNS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.08573937,21805 -185457,Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C,0,0.1098094,20421 -185470,CN(C)C(CNC(=O)CCS(=O)(=O)c1ccccc1)c1ccccc1,0,0.21133024,13354 -185473,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc12,0,0.6628099,1372 -185484,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3C)c1,0,0.51416826,3280 -185489,COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.15048721,17605 -185494,Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccccc2F)c1,0,0.12563595,19350 -185499,CC(=O)c1ccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc32)cc1,0,0.16320035,16722 -185515,COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)OC,0,0.124056995,19455 -185530,COc1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.6647105,1347 -185539,O=C(CCCCl)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.27849272,9712 -185555,COc1ccc(OC)c(N2C(=O)CC(=O)NC2=O)c1,0,0.23779239,11764 -185568,O=C(NCc1cccc(Cl)c1)c1ccc2ccccc2n1,0,0.4002184,5614 -185595,COCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.17839134,15651 -185605,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl,0,0.35604298,6734 -185614,COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC,0,0.4339925,4836 -185618,Cc1ccc(/C=[N+](\[O-])c2ccccc2C)o1,0,0.5180066,3195 -185619,CCOc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.4397596,4708 -185624,CN(C)S(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.2627901,10482 -185627,CCN(CC)C(=O)C(Oc1ccc(C)nc1[N+](=O)[O-])c1ccccc1,0,0.17711842,15718 -185650,O=C(NC1CCCc2ccccc21)c1ccccc1OC(F)F,0,0.30530566,8576 -185654,CCn1cc(C(=O)NCc2cccc(Cl)c2)c(=O)c2ccc(C)nc21,0,0.30832422,8458 -185656,O=C(Nc1nc2c(Cl)cccc2s1)C1CC1,0,0.51255554,3303 -185665,O=C(NNC(=O)c1ccccc1OCc1ccccc1)c1ccccc1F,0,0.3284316,7657 -185687,Cn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21,0,0.46034858,4267 -185693,COc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.21366279,13221 -185713,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)C1CC1,0,0.60160226,2052 -185718,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.67059433,1294 -185723,O=C(CCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21,0,0.24518658,11332 -185725,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccccc1C,0,0.1394043,18377 -185765,CC(C)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.13927592,18385 -185776,COC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.3138559,8216 -185778,CCc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12,0,0.116438866,19998 -185786,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1,0,0.25432393,10868 -185802,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1,0,0.14408292,18056 -185807,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1,0,0.22463174,12548 -185814,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1,0,0.2940725,9036 -185822,CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(OC)cc2s1,0,0.76330686,632 -185831,COc1ccccc1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21,0,0.09705915,21183 -185832,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.1265673,19282 -185853,O=C(CN1CCN(c2ccccc2F)CC1)N1CCc2ccccc21,0,0.21202037,13324 -185862,COC(=O)COc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1,0,0.43306246,4858 -185867,CCOC(=O)N1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,0,0.19656825,14300 -185872,COc1ccc(CCNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.20342162,13870 -185891,COc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.25893193,10665 -185901,C=C(C)CN(CC)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.09012567,21583 -185927,COC(=O)[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(C)C,0,0.18571608,15084 -185934,Cc1ccc(-c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.3517523,6859 -185935,CC(C(=O)NC(N)=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.16258577,16768 -185943,Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c1C2,0,0.34454703,7113 -185952,CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.072852805,22357 -185980,CC1CN(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.17695124,15728 -185987,COc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.43806288,4744 -185989,COc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1,0,0.26074323,10587 -185993,COc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1,0,0.30215138,8716 -185996,COCCn1c(C)cc(O)c(C(=O)Nc2cccc(Cl)c2)c1=O,0,0.34550625,7077 -186014,Cc1ccc(C(NC(=O)c2ccccc2S(C)(=O)=O)c2ccccc2)cc1,0,0.40339404,5520 -186041,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1,0,0.13455509,18706 -186042,Cc1c(Cl)ccc2sc(NC(=O)c3ccco3)nc12,0,0.65380824,1461 -186043,Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c(C)c1,0,0.40181282,5565 -186052,Cc1ccc(C(=O)O)cc1NC(=O)C1=CSCCO1,0,0.12034068,19711 -186057,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.17453435,15896 -186059,CCN1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1,0,0.74298966,767 -186062,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18270195,15332 -186064,CN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17890567,15619 -186086,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.186933,14994 -186097,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCC(C)CC3)o2)cc1,0,0.15998828,16939 -186101,CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1,0,0.44812247,4519 -186104,COc1ccc(NC(=O)CCc2c(C)nc3nc(CNC(=O)c4cccc(F)c4)nn3c2C)cc1OC,0,0.09594476,21245 -186108,Cc1c(NC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.17439601,15908 -186131,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1OC,0,0.12527122,19375 -186135,Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1,0,0.59869367,2106 -186152,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1F,0,0.0970037,21188 -186154,COc1ccccc1CN(C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.11167263,20298 -186175,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.17762522,15699 -186180,COc1ccccc1CNC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.1464843,17886 -186185,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1,0,0.19675185,14289 -186191,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.13091409,18977 -186206,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.12263041,19550 -186209,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1,0,0.13977243,18344 -186210,COc1ccc(NC(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1,0,0.1506063,17596 -186216,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCC2)n1,0,0.08841327,21677 -186222,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1,0,0.22972606,12244 -186239,Cc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2csnn2)cc1,0,0.06617909,22588 -186246,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.070309564,22453 -186277,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.12201441,19601 -186278,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.11034089,20385 -186283,CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.22433174,12570 -186285,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.06797618,22524 -186287,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.11684592,19960 -186290,CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)CC1,0,0.118774384,19826 -186295,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.08936935,21618 -186308,CCCC(C(=O)NC(C)(C)CC)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.062622234,22696 -186313,CC1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.27038148,10110 -186330,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.12425944,19438 -186348,O=C(CN1C(=O)COc2ccccc21)NCC1CCCO1,0,0.102272496,20883 -186353,CC(=O)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.10985711,20419 -186359,COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)C(=O)c2csnn2)cc1,0,0.09458051,21337 -186375,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)N1CCCCC1,0,0.44545394,4575 -186380,COc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1,0,0.19530879,14394 -186391,CCCc1nnc(SCC(=O)NC2CCCC2)n1CCOC,0,0.080925114,22029 -186398,COc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2C,0,0.17590104,15812 -186413,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.11635069,20003 -186431,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.13164279,18918 -186436,CCC(C)(C)NC(=O)C(C(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.07775545,22155 -186455,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(Br)cc4)CC3)CC2=O)cc1,0,0.18977998,14794 -186462,CC(C)CCn1nnnc1CN1CCN(C(=O)c2ccco2)CC1,0,0.08091186,22030 -186467,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c(C)c1,0,0.27593803,9824 -186468,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1F)NC1CCCCC1,0,0.077792645,22152 -186469,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.17499454,15865 -186474,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.06267904,22693 -186508,Cc1cccc(C)c1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.25215703,10966 -186514,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.19950432,14105 -186515,Cc1ccccc1CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.1197352,19751 -186518,O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.25797358,10710 -186541,Cc1ccn(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1,0,0.26520303,10354 -186545,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1,0,0.14397196,18062 -186561,CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1,0,0.1789841,15610 -186566,CCN(CC)S(=O)(=O)c1cc(OC)ccc1N=Nc1ccc(O)c2ncccc12,0,0.57662797,2372 -186582,CCN(CC)C(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.2447228,11353 -186583,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C,0,0.10677174,20618 -186591,NC(=S)N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12,0,0.2653055,10347 -186602,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.16704984,16438 -186607,CCOC(=O)COc1cc(OCC(=O)OCC)c2c3c(c(=O)oc2c1)CCCC3,0,0.2044274,13801 -186617,COC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.3104901,8354 -186638,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccncc1,0,0.07670853,22203 -186647,Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12,0,0.648831,1507 -186658,COc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1OC,0,0.11378334,20153 -186669,COc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.6771502,1244 -186680,CC1CN(S(=O)(=O)c2ccccc2)CN1C(=O)N1CCOCC1,0,0.057847306,22772 -186693,COC(=O)c1ccccc1CSc1nsc(/C=C/N(C)C)c1C#N,0,0.7542665,687 -186694,NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccccc1O,0,0.41866413,5176 -186700,CCc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.21135011,13352 -186713,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1,0,0.37053883,6311 -186715,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1,0,0.20968416,13449 -186732,Cc1nc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.18177336,15405 -186743,Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1,0,0.3225075,7883 -186750,COc1cccc(CN2CCN(Cc3ccco3)CC2)c1,0,0.2974339,8888 -186754,O=C(N/N=C\c1c[nH]c2ccccc12)c1ccc(O)cc1,0,0.6179375,1862 -186757,COc1ccc(-c2noc(C(C)NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1,0,0.2909351,9154 -186766,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1,0,0.1606418,16896 -186771,O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1,0,0.13480417,18686 -186787,COCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.097834565,21136 -186805,CN(c1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1cccs1,0,0.1225122,19562 -186817,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccco1,0,0.113004796,20205 -186834,COc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1,0,0.36420947,6486 -186882,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,0,0.49925113,3522 -186922,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1,0,0.1456215,17932 -186960,N#CCc1nn2c(-c3ccccc3)ccnc2c1C#N,0,0.30869555,8436 -186966,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.2696927,10143 -186972,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.2444216,11366 -186978,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccs2)CC1,0,0.12562805,19351 -187005,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(Sc2ncn[nH]2)c1,0,0.5016289,3480 -187038,O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(O)c1,0,0.65563476,1447 -187041,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1,0,0.11144562,20310 -187073,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,0,0.0883267,21679 -187080,CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccccc3)no2)cc1,0,0.20657639,13640 -187093,COc1cccc(/C=N/Nc2ncc(C)c(=O)[nH]2)c1OC,0,0.6064158,2004 -187095,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.10046698,20985 -187100,CCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.088254064,21686 -187125,C/C(=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1)c1ccc(Br)cc1,0,0.24104606,11569 -187126,Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Br,0,0.4479593,4527 -187132,O=C(NNC(=O)c1ccc2ccccc2c1O)c1cccs1,0,0.39755034,5693 -187140,COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1O,0,0.5244363,3117 -187172,CCC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.3518683,6856 -187209,CCc1cccc(C)c1NC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.16604374,16505 -187220,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.24480379,11347 -187223,Cc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.2531199,10926 -187226,CCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.2360969,11858 -187237,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Cl)ccc1O,0,0.7760993,529 -187275,COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1,0,0.30930272,8411 -187284,CCOc1cc2c(cc1OCC)C(c1ccc(C(=O)O)cc1)NCC2,0,0.32054734,7954 -187326,Cc1ccc2nc(Nc3ccc(C)c(Cl)c3)c3nncn3c2c1,0,0.6493878,1502 -187343,COc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O,0,0.81254774,325 -187345,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)cc3)C(=O)N=C2S1,0,0.7624745,636 -187368,O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Cl,0,0.35549527,6752 -187379,O=C1NC(=O)C(=Cc2cccc(OCCOc3ccccc3)c2)C(=O)N1,0,0.59074163,2201 -187391,CCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.3498301,6919 -187400,Cc1csc(Nc2nc(N)c(C(=O)Nc3cc(Cl)ccc3F)o2)n1,0,0.815971,305 -187405,Cc1ccc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc1F,0,0.6947835,1107 -187406,COc1cc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc(OC)c1OC,0,0.6743883,1266 -187409,O=C(N/N=C/c1cccnc1)c1ccc(O)cc1,0,0.24067914,11598 -187410,NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccc(F)cc1,0,0.33017758,7598 -187411,COc1cc(CCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.30378166,8645 -187423,NC1=NC(c2ccccc2C(F)(F)F)N(c2ccc(F)c(Cl)c2)C(N)=N1,0,0.6474623,1526 -187452,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC,0,0.46617612,4148 -187460,CCc1ccccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.15494683,17301 -187475,COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O,0,0.6886009,1153 -187478,NC(=O)c1cccc2c1-c1ccccc1/C2=N/NC(N)=S,0,0.5273679,3065 -187488,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1OC,0,0.08746691,21722 -187499,COc1ccc(CCNC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.18176217,15407 -187500,CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.16062298,16898 -187515,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C(N)=O)C1,0,0.34359458,7143 -187544,COc1cc(S(=O)(=O)N2CC(=O)Nc3ccccc32)ccc1NC(C)=O,0,0.25550777,10814 -187552,CCOCCSc1n[nH]c(=O)n1CCc1ccccc1,0,0.1657676,16529 -187575,NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1,0,0.13243291,18868 -187582,O=C1Nc2ccccc2C1C(C[N+](=O)[O-])c1ccccn1,0,0.5612046,2572 -187598,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.59866816,2107 -187637,CC(=O)Nc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.10901163,20462 -187647,Cc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl,0,0.22926915,12278 -187666,CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.5457649,2796 -187685,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.6757177,1257 -187689,Cc1ccc(C)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.59293395,2167 -187690,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.26715642,10257 -187703,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1,0,0.2445473,11358 -187705,O=C(NCC(=O)N1CCCC1)c1ccc(Br)cc1,0,0.09117944,21515 -187715,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1,0,0.46359095,4215 -187732,Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1,0,0.24431379,11373 -187735,Cc1cnc(=O)[nH]c1SCc1ccc([N+](=O)[O-])cc1,0,0.33120334,7555 -187743,O=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)n2)cc1,0,0.4695672,4079 -187751,CN(C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1,0,0.31158558,8307 -187753,CC1=C(C(N)=O)C(c2ccccc2[N+](=O)[O-])n2ncnc2N1,0,0.1857549,15079 -187761,COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1,0,0.6005799,2066 -187768,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1,0,0.35715157,6700 -187777,COc1ccc(NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.31536242,8154 -187778,COc1cc(C(=O)NCCNC(=O)c2cc(OC)c(C)c(OC)c2)cc(OC)c1C,0,0.40378356,5512 -187789,O=C(O)c1ccc(N=Nc2c(-c3ccccc3)[nH]oc2=O)cc1,0,0.22440007,12567 -187805,Cc1ccnc(NC(=O)c2cc3cc(F)ccc3s2)c1,0,0.61901134,1843 -187824,CCCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.15638375,17210 -187832,CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,0,0.2655951,10332 -187859,COc1cccc(CNC(=O)N2CCN(c3ccccc3C)CC2)c1,0,0.2620303,10515 -187866,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(N)(=O)=O,0,0.7212407,911 -187874,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)CC3,0,0.6932952,1122 -187875,O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)c(F)c1F,0,0.36167955,6551 -187888,COC(=O)c1cc(-c2ccc(OC)cc2)nc2nc(SC)[nH]c(=O)c12,0,0.5537158,2669 -187890,CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1sccc1C(N)=O,0,0.13155715,18929 -187921,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1,0,0.36932153,6347 -187942,NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1,0,0.15138994,17541 -187971,NC(=O)c1cc(NC(=O)CCc2nc3ccccc3s2)cc(C(N)=O)c1,0,0.41015965,5350 -187972,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.19876896,14155 -187975,O=C(NCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,0,0.33956096,7271 -187981,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.11130756,20324 -187991,COc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1F,0,0.23012479,12223 -187997,CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC(N)=O)c(=O)n2Cc1ccccc1,0,0.1080922,20530 -188006,COc1ccc(C(CNCC(O)COc2c(C)ccc(C)c2C)N(C)C)cc1,0,0.50790405,3376 -188007,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.17098662,16167 -188010,CC(NC(=O)c1ccc(F)cc1F)C1CC2CCC1C2,0,0.28274405,9505 -188020,CC(C)(C)OC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.24173751,11526 -188025,Cc1cc(=O)oc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc12,0,0.37615868,6181 -188046,COc1ccccc1CNCC(=O)Nc1ccc(N(C)C)cc1,0,0.28119826,9597 -188065,CN(C)S(=O)(=O)c1cc(NC(=O)CNCc2ccc(F)cc2)ccc1Cl,0,0.15084863,17585 -188083,NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.13837476,18453 -188084,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.23585597,11877 -188085,C/C(=N\Nc1ccccc1C(=O)O)c1ccncc1,0,0.11684296,19961 -188089,Cc1cccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)c1C,0,0.18549833,15105 -188117,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.3012879,8745 -188130,Oc1ccccc1N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,0,0.4878826,3718 -188177,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,0,0.48777816,3722 -188178,CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(OC)c(F)c3)ccc21,0,0.23053707,12192 -188186,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.053487156,22868 -188223,Clc1ccc2c(NCc3ccccc3)ccnc2c1,0,0.6319741,1695 -188224,O=C(C[n+]1ccccc1)N/N=C/c1cccc(Cl)c1Cl,0,0.37432218,6219 -188225,N#C/C(=C(/O)CCl)c1nc2c(s1)CCc1ccccc1-2,1,0.8202367,288 -188226,Nc1cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)ccc1Cl,0,0.15703458,17163 -188234,CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O,0,0.15254602,17452 -188271,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.20793387,13553 -188277,Cc1cccc(N2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)c1C,0,0.4260611,5007 -188291,CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)cc1,0,0.40424424,5493 -188309,Cc1ccc(/C=N/Nc2ccc(F)cc2F)s1,0,0.58772063,2236 -188313,COc1cc(CCC(=O)Nc2sccc2C#N)cc(OC)c1OC,0,0.5145216,3274 -188320,O=C(N/N=C/c1ccc(F)cc1)c1cc[n+]([O-])cc1,0,0.24312945,11441 -188337,O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F,0,0.21225438,13305 -188341,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(C)cc1,0,0.6938508,1120 -188342,CCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.21910849,12889 -188359,O=c1c2ccccc2[nH]c2ccc(O)cc12,0,0.49327204,3625 -188380,CC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(C)c2)c1C,0,0.7765234,527 -188395,O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S,0,0.46314734,4222 -188397,Cc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1,0,0.121469885,19638 -188405,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.1570971,17159 -188414,CC(=O)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.2303752,12205 -188415,Cc1cc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)no1,0,0.31029528,8368 -188418,COc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.1130179,20204 -188443,N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12,0,0.44639075,4559 -188464,COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.12101049,19665 -188498,O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccccc1,0,0.1595878,16978 -188504,N#Cc1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12,0,0.38885093,5875 -188505,CCc1ccccc1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.5338323,2958 -188509,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)N1CCOCC1,0,0.062807985,22692 -188529,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)o1,0,0.44340557,4627 -188536,COc1ccc(-c2ccc(SCC(=O)N3CC(=O)Nc4ccccc43)nn2)cc1,0,0.2141887,13191 -188567,Cc1cccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1,0,0.10662019,20629 -188570,O=C(NC1CCCC1)c1cc(-c2ccccc2)on1,0,0.28143263,9583 -188576,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1,0,0.50887156,3360 -188579,Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1C,0,0.16749136,16401 -188581,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1,0,0.0681989,22513 -188598,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0,0.4963675,3577 -188606,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.75948846,657 -188611,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,0,0.5440687,2818 -188628,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,0,0.10789355,20543 -188633,CNNCc1ccc(C(=O)NC(C)C)cc1,0,0.22482902,12538 -188645,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1,0,0.14981014,17655 -188687,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.18744089,14966 -188725,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cccc(C(F)(F)F)c2)N[C@H]1c1cccc(F)c1,1,0.80456024,359 -188727,CCN1C(=NCc2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.3421887,7185 -188730,CCN1C(=NCC2CC2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.22968487,12250 -188739,COCCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.37331083,6244 -188744,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.39546558,5740 -188758,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.10273544,20854 -188777,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.18751206,14959 -188778,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccn4)CC(=O)N23)o1,0,0.12718864,19251 -188779,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.4421571,4658 -188833,O=C(O)CCCCCCCCc1cn(CC2CCCCC2)nn1,0,0.06342968,22668 -188899,CCCn1c(C2CCCN2c2nc(-c3ccc(OC)cc3)cs2)nc2ccccc21,0,0.7799083,507 -188910,Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1,0,0.65867555,1412 -188921,Cc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.30286935,8688 -188927,C/C(CC(=O)NC(C)c1ccccc1)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.10431736,20769 -188937,Cc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.19261275,14580 -188955,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.29139322,9139 -188958,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NC2CC2)CC1,0,0.20378372,13845 -188978,COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2ccco2)cc1,0,0.4733781,3999 -188996,O=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.14298981,18133 -189001,CCOC(=O)Cn1ccc(NC(=O)COc2ccc(F)cc2)n1,0,0.11800634,19883 -189004,O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C(=O)N1,0,0.2045104,13795 -189008,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Br)o1,0,0.25567445,10806 -189015,CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.10656766,20633 -189020,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OCC,0,0.288416,9272 -189035,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.2181595,12950 -189037,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCC(C)CC3)ccc21,0,0.07316427,22343 -189049,CS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.23334165,12028 -189052,CC1CCC(NC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)CC1,0,0.10491857,20747 -189054,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)cc1,0,0.39466223,5755 -189067,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.109030925,20461 -189070,CN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.048075892,22953 -189096,Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1,0,0.48478225,3781 -189097,CCN(CC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.040562436,23027 -189100,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O,0,0.45890373,4297 -189101,CCCCN(C)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.03460602,23060 -189106,Cc1ccc(CNC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.38721442,5913 -189107,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1,0,0.07810427,22134 -189120,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)cc1OCC,0,0.28210202,9550 -189132,COc1ccc2cc3cc(C(=O)N(C)C4CCCCC4)oc3nc2c1,0,0.63568527,1647 -189142,Cc1ccc(C(=O)NCCc2ccccc2)cc1N1CCCC1=O,0,0.1529634,17426 -189152,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.1878682,14932 -189156,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(Br)cc2)C1,0,0.37099245,6298 -189170,CCCCN(C)CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.080375284,22063 -189194,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.14345591,18098 -189205,COCCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.07801028,22140 -189208,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.0709141,22428 -189215,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.1661635,16499 -189227,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc(F)c(F)c1,0,0.0830066,21944 -189233,CC1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)C1,0,0.025490632,23091 -189236,COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.27437338,9900 -189246,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1,0,0.18798025,14925 -189273,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(Br)c1,0,0.08223008,21969 -189279,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.074208416,22295 -189285,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.17360115,15957 -189287,COC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.10348249,20814 -189288,CC1CCC(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.039346796,23035 -189291,COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.42210442,5085 -189296,Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.1475001,17813 -189304,CC(C)OCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.14983475,17651 -189315,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2C)cc1,0,0.20054592,14043 -189324,COc1ccc(-c2noc3c2-c2nc(-c4ccccc4F)sc2CC3)cc1,0,0.8028307,370 -189325,COc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1,0,0.7257309,874 -189326,COc1ccc(-c2noc3c2-c2nc(-c4cccc(C)c4)sc2CC3)cc1,0,0.8405976,204 -189330,O=C(NCC1CCCO1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1,0,0.07819104,22132 -189342,COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23713116,11798 -189347,CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.19217625,14613 -189359,O=C(NNC(=O)c1ccccc1Cl)c1cccnc1,0,0.12916885,19099 -189365,CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.13125348,18956 -189368,CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.18225467,15365 -189370,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.11877773,19824 -189394,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.07216916,22382 -189423,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1cccc(Cl)c1,0,0.3771282,6163 -189426,CCC1CCCCN1CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.1726391,16020 -189434,CCCCSCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.14043452,18299 -189444,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.11346683,20169 -189451,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCN1CCCCCC1,0,0.18988179,14784 -189456,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.35938597,6632 -189458,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCCC(C)C1,0,0.15988518,16950 -189459,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1OCC,0,0.18901245,14846 -189461,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCOCC3)c(C)o2)cc1,0,0.069685124,22471 -189468,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.3476629,7007 -189473,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc(C)n3)cc2)c1,0,0.7137454,963 -189478,Cc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)o3)[nH]n2)cc1,1,0.6457907,1546 -189485,COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC,0,0.63808066,1620 -189500,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)COc1ccc(C)cc1Br,1,0.23230767,12092 -189501,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)OCCO2,0,0.8345922,231 -189502,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2C)o1,0,0.16999768,16242 -189504,CC(C)N(CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1,0,0.45958367,4282 -189510,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)c1,0,0.1305159,19001 -189511,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.113338456,20178 -189518,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCC(C)CC2)o1,0,0.19709754,14265 -189525,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.19083059,14705 -189533,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccn2)c(C)o1,0,0.17603934,15797 -189538,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3=O)CC1,0,0.45908523,4293 -189544,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.16812469,16365 -189551,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3Br)c(C)o2)c1,0,0.35124308,6870 -189556,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2)cc1,0,0.13553058,18641 -189565,COc1ccccc1N1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)CC1,1,0.7623051,642 -189567,CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.30867144,8438 -189573,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1,0,0.44036394,4694 -189593,CCCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.17288598,16000 -189598,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,0,0.67641306,1249 -189624,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(C(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.59842163,2108 -189627,CC(C)COc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1,0,0.7667458,596 -189650,O=C(COc1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.18108672,15448 -189651,CCc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.15982032,16955 -189684,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(F)cc3F)c(C)o2)c1,0,0.29128322,9142 -189699,CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.052718937,22880 -189702,O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1cc(Cl)ccc12,0,0.7406041,782 -189713,CCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.30019206,8782 -189726,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1)c1ccccc1,0,0.38781366,5899 -189731,CC1CCN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,1,0.657098,1427 -189743,COc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1OC,0,0.12965648,19065 -189749,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.21357526,13230 -189751,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c(OC)c1,0,0.117474526,19912 -189792,CCOc1ccccc1NC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.18240426,15357 -189798,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccc(Cl)cc1,0,0.24065658,11601 -189816,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.13851038,18446 -189832,Cc1ccc(C(=O)NCc2ccccn2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.06885901,22501 -189851,CSc1ccccc1NC(=O)c1noc(C)c1[N+](=O)[O-],0,0.23383799,11994 -189870,Cc1cccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.16194081,16813 -189876,COc1ccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)cc1,0,0.16880597,16327 -189877,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1,0,0.118894204,19815 -189883,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.20013201,14066 -189904,Cc1ccc(C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.026737139,23088 -189916,O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.34703076,7028 -189921,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccccc3F)ccc21,0,0.111954376,20279 -189930,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12122706,19652 -189931,CN(CC(=O)N(CCO)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1712476,16139 -189965,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccc(F)cc3)ccc21,0,0.13558526,18634 -189990,Cc1nc2ccccc2c2oc(C(=O)NCCCN3CC(C)CC(C)C3)cc12,0,0.5356853,2936 -190012,O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.11841314,19850 -190014,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13321944,18810 -190020,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1,0,0.12828875,19177 -190040,O=C(Nc1cccc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.25398132,10886 -190042,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1C,0,0.25414467,10876 -190064,O=C(Nc1ccc(Br)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.26485705,10378 -190068,CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.13405813,18750 -190076,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1,0,0.29230255,9101 -190079,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.10323427,20832 -190098,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccccc4OC)ccc3c2=O)c(OC)c1,0,0.5211209,3160 -190120,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1,0,0.15732801,17141 -190161,CCCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.3884842,5882 -190171,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)Cc3ccccc3)c21,0,0.29125747,9143 -190172,CCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.20715669,13604 -190182,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(C(N)=O)ccc4OC)ccc3c2=O)c(OC)c1,0,0.47376147,3992 -190185,Cc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1F,0,0.08042226,22062 -190194,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1,0,0.32430756,7797 -190203,Cc1c(C(=O)NCCN(C)C)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.16550468,16555 -190205,CC(C)c1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.16305529,16738 -190211,CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3OC)n(Cc3ccc(OC)cc3)c(=O)c2n1,1,0.42070568,5123 -190217,Cc1ccc2c(c1)N(CCC(=O)NC1CCCCC1)C(=O)CO2,0,0.14745925,17816 -190224,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c(OC)c1,0,0.4253707,5025 -190233,CN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.30658564,8520 -190268,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl,0,0.1197065,19755 -190269,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1Cl,0,0.21775018,12970 -190270,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1OC,0,0.056415778,22796 -190281,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13894875,18413 -190282,CCc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1,0,0.18286557,15314 -190295,COc1ccc(OC)c(-c2cc(C(=O)N3CCOCC3)no2)c1,0,0.17490986,15869 -190304,Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1,0,0.20579033,13704 -190306,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)CC1,0,0.0637866,22658 -190308,Cc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.194257,14474 -190321,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1433666,18108 -190332,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.24745928,11200 -190334,O=C(NCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.23259166,12076 -190372,CCN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c1ccc(F)cc1,0,0.25905254,10659 -190380,CCN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c1ccc(C)c(C)c1,0,0.31981254,7983 -190386,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(Cl)c1,0,0.27194002,10029 -190391,CSc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.22551651,12496 -190407,O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccco2)on1,0,0.51851565,3186 -190411,O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.6929299,1125 -190412,O=C(NCCN1CCOCC1)c1cc(-c2cccc(Cl)c2)on1,0,0.305944,8539 -190423,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.11258723,20233 -190425,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.17360374,15956 -190451,Cc1cc(C(=O)N/N=C/c2cc(Br)c(Br)o2)n[nH]1,0,0.6267914,1756 -190463,Clc1cccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)c1Cl,0,0.7659924,604 -190491,COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc([N+](=O)[O-])cc(OC)c2O)s1,0,0.81314546,320 -190503,CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1,1,0.44350046,4622 -190522,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.09029321,21572 -190536,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1OC,0,0.05868758,22754 -190562,COc1ccccc1-c1cc(C(=O)NC2CCCC2)no1,0,0.24923417,11113 -190593,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccccc2)CC1,0,0.5101396,3338 -190599,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCCCC1,0,0.32420117,7806 -190600,COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1,0,0.4300396,4922 -190602,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.2635983,10443 -190606,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)c1,0,0.11661266,19985 -190631,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.4629609,4225 -190646,COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1,0,0.2650849,10362 -190654,O=C(NCc1ccc(F)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24311088,11443 -190663,Cc1ccc(CNC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.21700455,13016 -190669,O=C(N1CCN(c2ccccc2F)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23039162,12200 -190675,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2)cc(OC)c1,0,0.29968867,8797 -190687,COc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1,0,0.5117913,3309 -190708,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.22597505,12470 -190717,Cc1ccc(S(=O)(=O)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.40534523,5458 -190719,COc1cc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC,0,0.09470496,21325 -190723,Cc1ccccc1-c1nnc(SCC(=O)N2CCCC2)o1,0,0.072377175,22370 -190724,CNc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)oc2ccccc12,0,0.6645852,1348 -190726,COc1cccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.28826144,9278 -190734,COc1cccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c1,0,0.1838761,15237 -190751,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10751869,20569 -190765,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.18004504,15518 -190782,CNc1c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c(=O)oc2ccccc12,0,0.6448957,1560 -190784,Cc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.3633466,6512 -190791,CCC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21,0,0.42867574,4956 -190802,Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3ccc(F)cc3)cc21,0,0.25550008,10815 -190833,O=C(NS(=O)(=O)Oc1ccc(F)cc1F)OC[C@@H]1CCCN2CCCCC12,0,0.16773568,16385 -190856,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.21345285,13243 -190866,CCOc1cc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)ccc1OC,0,0.68969595,1147 -190903,CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.11550855,20046 -190914,COc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,0,0.22325847,12634 -190921,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(OC)cccc4OC)CC3)cc21,0,0.17689201,15734 -190933,COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)NC5CC4(C)Oc4c(OC)cccc45)c3)CC2)c1,0,0.52860034,3036 -190937,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(F)cc1,0,0.07288015,22355 -190944,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3C)ccc21,0,0.1710746,16157 -190954,CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.32574382,7743 -190969,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.18871175,14867 -190974,Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1,0,0.7310434,838 -190979,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.79530776,421 -190991,Cc1c(N(C)C(=O)COc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.21588114,13086 -190992,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21,0,0.14790945,17783 -191015,COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc(OC)c1OC,0,0.13164423,18916 -191016,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1Cl,0,0.07145306,22409 -191030,CC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc21,0,0.14916776,17699 -191033,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1C(F)(F)F,0,0.25914326,10654 -191044,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)cc1NN1CCCCC1,0,0.6506673,1484 -191062,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1,1,0.4272738,4977 -191089,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)o2)cc(OC)c1OC,0,0.22745112,12395 -191090,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc(F)cc1,0,0.15851358,17066 -191094,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1,0,0.11185135,20283 -191122,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC,0,0.09130655,21509 -191127,CCc1nc2ccc(C(=O)NCc3ccc(C)o3)cc2nc1CC,0,0.44871393,4502 -191133,CCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.5972174,2122 -191147,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1,0,0.6276887,1747 -191149,COc1ccc(OC)c(NC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(Cl)c2C)c1,0,0.77785784,519 -191191,COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)c(=S)[nH]c2c1,0,0.30657187,8521 -191196,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1OC,0,0.059127934,22749 -191232,Cc1cc(S(=O)(=O)N2CCCCC2)c(C)s1,0,0.21628703,13063 -191236,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)C(=O)CO2,0,0.03642737,23052 -191280,CCOCCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.17314182,15982 -191297,COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C,0,0.09325606,21407 -191331,O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccccc1Br,0,0.6849252,1175 -191343,CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.17054747,16202 -191346,CCCOc1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.14229809,18174 -191361,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.17805707,15667 -191366,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C(N)=O)CC5)CC4)nnc(C)c3c2C)cc1,0,0.14607161,17910 -191378,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1,0,0.18905051,14842 -191379,Cc1cc(C)cc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.34999597,6912 -191380,CC1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1,0,0.591628,2187 -191401,CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.08458038,21859 -191437,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.08723822,21735 -191442,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09101673,21524 -191447,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccccc1N1CCOCC1,0,0.12780765,19215 -191448,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCCC1)c1ccco1,0,0.16466498,16619 -191455,O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09987351,21021 -191459,COc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1,0,0.19417164,14480 -191460,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1,0,0.30574402,8552 -191463,CCOc1ccccc1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1,1,0.6299198,1714 -191467,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1,0,0.15416896,17354 -191470,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1,0,0.10887006,20477 -191471,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4cccc(F)c4)nc(C)c3c2C)cc1,0,0.11982356,19745 -191484,Cc1c(C(=O)Nc2ccccc2F)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.16036768,16914 -191488,COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1=O,0,0.43583596,4797 -191506,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)cc21,0,0.21684816,13028 -191507,CCCC(NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)c1cccs1,0,0.24582542,11296 -191538,CCOc1ccccc1CNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.18487704,15153 -191539,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1,0,0.14048123,18296 -191542,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCCCC4)nc(C)c3c2C)cc1,0,0.07856594,22122 -191544,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.16244276,16775 -191550,Cc1cccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.16580614,16525 -191569,COc1ccc(CN2CC(C(=O)N3CC(C)CC(C)C3)CC2=O)cc1,0,0.08666007,21769 -191573,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4cccc(C)c4)cc3c2=O)CC1,0,0.23308884,12050 -191576,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3cccc(F)c3)N4)CC2)c1,0,0.6072545,1994 -191577,CCC1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1,0,0.26557222,10337 -191590,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)CC1,0,0.15002656,17640 -191595,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.111659326,20299 -191596,COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.0730994,22346 -191614,Cc1nn(C(C)C(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.10062915,20975 -191626,CCCCN(C)CCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.40720868,5410 -191647,CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1,0,0.19914454,14127 -191668,COC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.16467206,16618 -191674,CCC(C(=O)NC1CCCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.095899135,21249 -191682,CCC(C(=O)NC1CCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.098726355,21089 -191698,CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.08240365,21966 -191750,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c(OC)c1,0,0.10433075,20767 -191751,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)CC1,0,0.09615361,21228 -191778,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1,0,0.18461742,15180 -191783,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(C(C)C)ccc3n2)cc1,0,0.816296,304 -191786,CC1CCCCC1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.14488842,17985 -191794,COc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,1,0.16148786,16840 -191797,CC(NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.13665812,18564 -191816,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCCC1,0,0.08509706,21842 -191850,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)NC(C)C)c2)CC1,0,0.29977965,8793 -191854,CN(Cc1ccco1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1,0,0.3024138,8706 -191858,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1,0,0.2610664,10566 -191860,CC1CCCC(NC(=O)CNC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)C1C,0,0.09052647,21559 -191864,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.08282433,21947 -191865,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(Cl)cc1,0,0.1115297,20306 -191908,O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccco1,0,0.3077517,8478 -191909,COc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC,0,0.078702815,22117 -191924,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3c(C(=O)O)c2C1,0,0.13387175,18774 -191932,Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1Cl,0,0.17584606,15815 -191948,O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.106385626,20652 -191959,CN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O,0,0.30172977,8729 -191974,CC(C)(C)n1nc2c(c1NC(=O)c1c(F)cccc1F)CS(=O)(=O)C2,0,0.15778571,17121 -191978,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)c(C)c1,0,0.35919163,6636 -191982,Cc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1,0,0.20767653,13567 -192018,CCOc1ccc(CCNC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.15311125,17411 -192028,COCCN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.32955244,7624 -192048,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1,0,0.2491962,11117 -192054,CCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.3657611,6451 -192055,Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)c1C,0,0.2868011,9337 -192060,CC1CCCC(NS(=O)(=O)c2cccc3nsnc23)C1C,0,0.18552195,15103 -192090,COc1cccc(CNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.5262979,3082 -192091,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1,0,0.4104731,5343 -192092,O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.545119,2804 -192094,O=C(Nc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.54492307,2806 -192095,CC1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.12839401,19171 -192141,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24808772,11158 -192165,Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.22137393,12739 -192172,Cc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1Cl,0,0.20054588,14044 -192184,COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1,1,0.23110832,12161 -192189,O=C(NCCN1CCOCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.09083643,21541 -192197,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,0,0.14069289,18276 -192200,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Cl,0,0.12666166,19279 -192216,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,0,0.3245122,7791 -192222,CCC(C)NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.064425774,22636 -192233,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1,0,0.12886623,19129 -192248,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCC1,0,0.1448045,17994 -192268,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.33977416,7265 -192270,O=C(Cn1ccc([N+](=O)[O-])n1)NCC1CCCO1,0,0.07406838,22300 -192278,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1Br,0,0.101561554,20924 -192300,CCn1c(=O)n(CC)c2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.35050038,6896 -192307,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1,0,0.13967548,18350 -192313,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc3C2=O)no1,0,0.44328195,4632 -192318,N/C(=N\OC(=O)C1CCCCC1)c1cccc(Br)c1,0,0.2568279,10759 -192329,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1,0,0.1462966,17898 -192331,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O,0,0.11346179,20171 -192344,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.11061049,20365 -192354,O=C(C1CCCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C1)N1CCCC1,0,0.14060801,18283 -192361,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CC3)cc2)cc1,0,0.19914651,14126 -192374,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.1503507,17618 -192385,O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCCC1,0,0.16832082,16353 -192429,CC(=O)CCC(C)=O,0,0.15885982,17040 -192433,Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,0,0.87518245,111 -192437,O=C1C=CCCC1,0,0.28764626,9310 -192444,C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5673741,2486 -192452,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.18195777,15390 -192460,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.18791656,14930 -192467,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.17240787,16049 -192480,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.18848504,14890 -192484,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.18848504,14891 -192493,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(F)cc1,0,0.47649306,3940 -192508,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c(C)o1,0,0.20471887,13782 -192532,COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.06217057,22707 -192556,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3csc(C(C)C)n3)cc2)CC1,0,0.03281683,23071 -192565,CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1,0,0.22901292,12293 -192581,CC(Cc1ccccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.23502094,11927 -192582,CCCOC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.122818016,19536 -192588,CC(=O)NCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.03776915,23041 -192594,O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1)C1CC1,0,0.1710761,16156 -192618,O=C(c1cnsn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.05657102,22793 -192627,COc1ccccc1CN1CC(C(=O)N2CCC(OC)CC2)CCC1=O,0,0.06669517,22569 -192645,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12974772,19062 -192657,COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.03215037,23075 -192673,CCc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.34079778,7226 -192679,O=C(COc1ccccc1Br)NC1CC1,0,0.14525701,17963 -192681,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccccc1,0,0.31833124,8032 -192686,COc1ccc(Cc2nc3ccc(C(=O)NCCn4cccn4)cc3o2)cc1,0,0.40474996,5476 -192689,O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCN1CCCCC1=O,0,0.056118328,22805 -192715,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1,0,0.08706936,21746 -192716,Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1,0,0.16377585,16678 -192736,C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.2569488,10753 -192738,CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.074316435,22289 -192753,CCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C,0,0.5305367,3008 -192763,CCN(CC)C(=O)C1CCN(C(=O)c2oc3ccc(C)cc3c2C)CC1,0,0.11127326,20325 -192773,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1,0,0.10265895,20859 -192779,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.106033295,20677 -192786,CC(C)(CNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)N1CCOCC1,0,0.066727646,22567 -192815,COc1ccccc1CN1CC(C(=O)NCCn2ccc(C)n2)CCC1=O,0,0.10227546,20882 -192825,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.16910961,16303 -192849,COC(Cc1ccccc1N1CCCC1=O)OC,0,0.14447694,18019 -192882,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.19622006,14321 -192893,Cc1ccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.24227972,11490 -192895,O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12,0,0.279957,9649 -192901,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.20720796,13594 -192904,CC[C@@]12C(=O)N(c3cccc(C)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.20966108,13452 -192915,COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12,0,0.18089546,15459 -192924,COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCN(C)CC3)nc(C)n12,0,0.09616853,21227 -192952,CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4CCCCC4)C3)sc2c1,0,0.41115654,5321 -192953,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1OCC,0,0.058542453,22756 -192958,CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4CC(C)CC(C)C4)C3)sc2c1,0,0.38301012,6019 -192992,O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1ccnc(Cl)c1,0,0.20898539,13497 -193005,COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC,0,0.3741521,6226 -193009,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1)C1CCOC1,0,0.07070482,22438 -193023,Cc1csc(C(C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1,0,0.14016454,18320 -193031,COc1ccc(CCCNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.118604474,19837 -193033,O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.101223096,20942 -193042,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.11705865,19941 -193058,Cc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1C,0,0.13922942,18388 -193066,O=C(NCc1cccc2[nH]ccc12)C1CCC(=O)N(CCc2ccccc2)C1,0,0.17215645,16067 -193092,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c(F)c1,0,0.10550112,20707 -193098,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1,0,0.16914625,16301 -193102,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccn3)cc2)CC1,0,0.054155834,22853 -193107,Cc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1,0,0.106296085,20664 -193121,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2)CC1,0,0.10433763,20765 -193127,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccoc2C)cc1,0,0.35851175,6661 -193148,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2)CC1,0,0.17144786,16124 -193172,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Br)cc1,0,0.11209492,20266 -193186,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCc2ccccc2C1,0,0.37780198,6147 -193195,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.16124174,16858 -193196,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1,0,0.04917387,22943 -193197,CCn1cc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)cn1,0,0.11693038,19951 -193226,CCC(NC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)c1ccncc1,0,0.49998587,3511 -193231,C/C=C(\C)CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.15488704,17305 -193261,CC(C)N(Cc1nccn1C)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.51275796,3299 -193270,NC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.15265407,17446 -193272,Cc1cnc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cn1,0,0.1281509,19190 -193285,CCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1,0,0.10040074,20990 -193289,Cc1cc(-c2nnc(CCC(=O)NCc3cc(F)cc(C(F)(F)F)c3)o2)no1,0,0.15989974,16949 -193322,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnc(C)s4)C3)cc2)c1,0,0.44281638,4647 -193365,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.12405931,19454 -193383,C#Cc1ccc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1,0,0.35962197,6622 -193410,Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1,0,0.36525232,6465 -193416,CN(Cc1ccc(F)cc1)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.3017301,8728 -193429,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(C)cc21,0,0.25634718,10777 -193444,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCOc4ccccc43)c2)on1,0,0.5477587,2765 -193449,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3C)nc2s1,0,0.21753119,12987 -193480,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1F,0,0.30042884,8767 -193496,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc21,0,0.29944843,8815 -193531,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.104149975,20777 -193534,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1C,0,0.227493,12394 -193569,NC(=O)c1cc(S(=O)(=O)NCCCc2ccco2)cs1,0,0.103164546,20837 -193573,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2cc(Cl)ccc2C)CC1,0,0.61489445,1896 -193575,Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,1,0.55190164,2698 -193600,Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCCC1,0,0.50156397,3482 -193607,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N(C)Cc2ccco2)c(C)n1C,0,0.19109759,14680 -193612,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccccc2Cl)c(C)n1C,0,0.22031851,12809 -193618,CCOC(=O)c1c(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)c(C)n(C)c1C,0,0.3035989,8656 -193629,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C(C)=O)cc1,0,0.2914428,9135 -193632,CCOC(=O)c1c(S(=O)(=O)NCCc2ccco2)c(C)n(C)c1C,0,0.2169727,13018 -193633,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)c[nH]1,0,0.15993531,16944 -193657,Cc1cccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,0,0.5443106,2815 -193662,Cc1c(Cl)cccc1NS(=O)(=O)c1c(C(=O)N2CCOCC2)c(C)n(C)c1C,0,0.37133187,6288 -193664,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.12601767,19319 -193665,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C(=O)N1CCCCC1,0,0.19062908,14721 -193690,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)ccc21,0,0.26991713,10134 -193694,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)CC2C)c1,0,0.44306678,4642 -193696,CCOc1ccc(N(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.27652448,9797 -193702,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1)C2,0,0.28738132,9325 -193711,COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.54140097,2854 -193720,Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,1,0.57795435,2351 -193731,CCOc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.19779909,14205 -193772,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C3(C)CCS(=O)(=O)C3)c2)CC1,0,0.17969148,15548 -193784,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN1CCCCCC1,0,0.277524,9754 -193798,CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.11864678,19836 -193830,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1C(=O)N1CCCC1,0,0.13982327,18341 -193841,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCCCC1,0,0.16731736,16415 -193848,CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.15189847,17502 -193862,CCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.46777448,4124 -193872,COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)CC1,0,0.42075768,5121 -193876,CN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C1CCCCC1,0,0.16996767,16243 -193879,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1C,0,0.44776908,4531 -193891,COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1Cl,0,0.2743087,9904 -193894,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccn1,0,0.09263845,21436 -193899,COc1cc(OC)c(NS(=O)(=O)c2cn(C)cn2)cc1Cl,0,0.32303888,7850 -193915,Cc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.087233275,21736 -193917,Cc1cc(-c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)s2)on1,1,0.7445785,754 -193921,O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1,0,0.18555027,15099 -193927,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C,0,0.50763965,3381 -193930,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.12387949,19469 -193938,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1,0,0.44157165,4668 -193941,Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1,0,0.44937727,4488 -193953,Cc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1,0,0.06910271,22489 -193963,CCOc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1,0,0.23831895,11728 -193985,Cc1cc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)on1,0,0.26134026,10553 -193987,CN(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.11319224,20189 -193997,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c(Cl)c1,0,0.24949676,11103 -194014,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCCCC1,0,0.07458093,22278 -194015,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.13363047,18793 -194032,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccc(N(C)C)cc1,0,0.18488967,15151 -194054,CCOc1ccccc1CNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O,0,0.17593347,15809 -194064,CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.10236014,20876 -194072,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1C,0,0.16160637,16831 -194075,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1,0,0.22832277,12334 -194082,CCCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.20597453,13686 -194112,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCCC4)ncn3n2)cc1,0,0.14075771,18266 -194115,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc(=O)c2ccccc2o1,0,0.15186368,17503 -194134,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1,0,0.2084571,13525 -194135,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC,0,0.09023354,21575 -194143,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.17373388,15948 -194159,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.17083049,16181 -194176,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.07355163,22325 -194233,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1,0,0.1278525,19210 -194237,Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CCCC3=O,0,0.46512917,4179 -194248,CCc1ccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)o1,0,0.47927323,3883 -194249,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)s1,0,0.11960732,19769 -194254,O=C(COc1ccccc1Cl)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.24203986,11508 -194275,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccccn2)C1,0,0.19298744,14555 -194299,Cc1cccc(C)c1OCc1cc(C(=O)N2CCCC2c2nonc2C)no1,1,0.45993772,4275 -194302,C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.18000582,15523 -194324,CC(C)c1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)on1,0,0.15541126,17278 -194332,CCOc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1,0,0.29739636,8891 -194337,CCCOC1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1,0,0.19065683,14719 -194338,Cc1nonc1C1CCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.42105243,5115 -194361,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1,0,0.11641834,19999 -194369,CN(Cc1ccccc1Cl)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.13484819,18683 -194371,COc1ccccc1CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.12757039,19226 -194375,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cnn(CC)c2)C1,0,0.11865391,19834 -194401,Cc1cc(CN(C)C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n[nH]1,0,0.44730893,4540 -194403,COc1ccc(CCC(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1OC,0,0.22888309,12303 -194414,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.07674833,22202 -194419,Cc1nc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)nc2c1CCC2,0,0.16944687,16281 -194448,Cc1nn(C)cc1CNC(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.10822758,20515 -194467,CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1,0,0.2646181,10394 -194492,COCC1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1,0,0.21522973,13128 -194505,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1,0,0.31183177,8293 -194537,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.06936742,22478 -194542,COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.22097582,12763 -194543,Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCC1,0,0.123821184,19473 -194546,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.43728665,4761 -194550,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.25182527,10987 -194570,CCc1nn(CC(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3occc3n12,0,0.16704172,16441 -194571,COc1cccc(CNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)c1,0,0.13711181,18531 -194591,O=C(Cn1cccc1C(=O)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.2491425,11121 -194596,COc1cccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1OC,0,0.24210492,11506 -194610,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1,0,0.19966088,14092 -194627,CN(CCc1ccccn1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.15195592,17494 -194639,COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1,0,0.18532003,15119 -194649,CCCCN(Cc1ccccc1)C(=O)C1CCC(=O)N(CCc2ccccn2)C1,0,0.1265213,19285 -194661,Cc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(C)c1,0,0.41574478,5229 -194680,CC1CC(=O)N(CC(=O)Nc2cccc(F)c2)c2ccccc2S1(=O)=O,0,0.12981245,19055 -194683,COC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.18683076,14997 -194688,CCOc1ccc(-c2nc(CN3CCCC(C(=O)N4CCOCC4)C3)c(C)o2)cc1,0,0.12904717,19111 -194698,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3cc(F)ccc3C)c2C)cc1,0,0.41533214,5235 -194706,CC(Cc1cccnc1)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.18771411,14943 -194708,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.0659012,22600 -194713,CCC(C(=O)NCCCN1CC(C)CC(C)C1)n1ncn2c(cc3occc32)c1=O,0,0.10615524,20673 -194726,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cncc(Br)c1,0,0.46488965,4186 -194740,CSCCCN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.14069681,18275 -194744,COc1ccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c(C)c1,0,0.12344333,19505 -194748,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)cs1,0,0.07016454,22457 -194754,CSc1ccc(C(=O)C2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1,0,0.16656776,16463 -194759,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCn2cncn2)C1,0,0.15536724,17279 -194764,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)c(C)o1,0,0.22820444,12342 -194791,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)s1,0,0.31886178,8014 -194803,Cc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)[nH]1,0,0.427139,4984 -194806,COc1ccc(OCC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cc1,0,0.2562175,10784 -194812,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.4654421,4171 -194822,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1,0,0.19996569,14074 -194837,CCc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.105108164,20733 -194850,CSc1cccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.10387719,20794 -194882,O=C(CC1C(=O)NCCN1CCCc1ccccc1)NCCc1ccccc1F,0,0.054307017,22848 -194901,Cn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1,0,0.11690006,19955 -194911,COCC1CCN(C(=O)c2cc(COc3cccc4cnccc34)on2)CC1,0,0.21021813,13416 -194914,CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21,0,0.16045181,16906 -194916,CN(C1CCCCC1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.33041203,7588 -194928,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.10821304,20517 -194932,COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1,0,0.4124477,5298 -194961,O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2CC[C@H]1C2,0,0.2673253,10248 -195019,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1F,0,0.09466804,21332 -195027,COc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)cc1,0,0.079220355,22100 -195029,C=CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1ccccc1,0,0.41469783,5252 -195042,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CC[C@@H]2CCCC[C@H]2C1,0,0.22173575,12723 -195049,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC(CCCO)C1,0,0.21344773,13244 -195068,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)c1OC,0,0.09388535,21371 -195074,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.15661557,17196 -195083,O=C(CCCn1ncn2c(cc3occc32)c1=O)NCc1cccc(Cl)c1,0,0.18291126,15312 -195091,CCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)c2cc3cc(C)ccc3n12,0,0.19377652,14509 -195098,CC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.13476485,18691 -195101,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)c(F)c1,0,0.06653502,22578 -195128,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.16001233,16937 -195131,CCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.1446024,18012 -195133,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)ccc21,0,0.25401422,10883 -195150,O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccon2)CC1,0,0.45067295,4461 -195152,CC(C)c1cc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)nc(N)n1,0,0.2983981,8855 -195158,CCOc1ccccc1CNC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,0,0.2391864,11679 -195181,CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccco4)CC3)sc2n1,0,0.16996676,16244 -195188,O=C(CCC1CCCN(C(=O)c2cccnc2)C1)NCc1ccccc1F,0,0.07830991,22127 -195194,CCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.27263737,9979 -195202,CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1,0,0.3083374,8455 -195205,CCOc1ccccc1N(CC)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.15904503,17022 -195219,COc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OC,0,0.12975867,19061 -195233,Cc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3occc3n12,0,0.14135234,18236 -195238,O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.47880444,3895 -195271,O=C1COc2ccc(S(=O)(=O)N3CCCCC3)cc2N1,0,0.17041384,16214 -195278,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.3994162,5635 -195282,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.36571962,6455 -195298,Cc1cnc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)[nH]1,0,0.19093531,14696 -195300,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2c(C)noc2C)cc1C,0,0.32587788,7738 -195301,CCc1ncc(CN2CCCC(C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1,0,0.65050083,1487 -195304,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C2CCC2)C1,0,0.18244243,15354 -195337,Cc1ccc(CN(Cc2ccco2)C(=O)c2ccco2)cc1,0,0.44701427,4544 -195341,Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl,0,0.22357826,12616 -195364,Cc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.1480836,17770 -195370,Cc1c(Cl)cccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.1441595,18051 -195377,CCCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1,0,0.15770155,17125 -195378,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)oc2C)c1,0,0.6496492,1496 -195380,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.159524,16985 -195391,COc1ccc(CCN2CC(C(=O)NCc3nc(C)c(C)s3)CCC2=O)cc1,0,0.16999774,16241 -195451,C=CCOc1ccccc1CN1CCC(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CC1,0,0.18906492,14841 -195453,Cc1cccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1,0,0.45068482,4460 -195472,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c1C,0,0.10268712,20858 -195506,CN(CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)Cc1ccccc1,0,0.13442928,18717 -195525,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ncccc3C)cc21,0,0.14439353,18026 -195527,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccccc3)cc21,0,0.13583268,18619 -195528,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.21517913,13131 -195532,CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.16774027,16383 -195544,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c(C)c1,0,0.09611545,21232 -195545,CCOc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.26036248,10601 -195555,CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)n(C)c1C,0,0.2625907,10490 -195558,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(C)c1,0,0.17523696,15850 -195564,CCN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.0962955,21218 -195571,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC3(CC1)OCCO3)CC(C)O2,0,0.15581968,17247 -195577,COc1ccc(CCNS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.15466988,17315 -195578,O=S(=O)(c1ccccc1)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1,0,0.17085002,16179 -195593,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.09644195,21208 -195599,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.14571139,17928 -195603,CCN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)c1ccccc1,0,0.3833225,6011 -195605,COc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1O,0,0.25322452,10919 -195625,COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(OC)c1,0,0.3154399,8150 -195632,CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1,1,0.91308504,50 -195636,O=C(Nc1cccc(Cl)c1)C1CCCN(c2cnccn2)C1,0,0.32857105,7650 -195642,COc1cc(OC)cc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.16649044,16471 -195645,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1,0,0.25738898,10733 -195655,COc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.36399895,6493 -195660,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.23009723,12226 -195663,Cn1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21,0,0.63908684,1613 -195675,COc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.172649,16017 -195680,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.3577985,6677 -195683,Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(O)c3)c1C2,1,0.70143133,1061 -195687,Cc1ccc(S(=O)(=O)Cc2nnnn2-c2ccccc2)cc1,0,0.2748286,9880 -195694,Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1C,0,0.49151626,3662 -195700,Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.24753802,11193 -195705,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.559056,2598 -195729,Cc1ccc(Cl)cc1NC(=O)C1CCCN(c2cnccn2)C1,0,0.28336883,9473 -195741,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.10445007,20761 -195746,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1CCCCC1,0,0.18976025,14795 -195750,Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.19046116,14731 -195751,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.08211444,21973 -195762,CCOc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.17844424,15647 -195781,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.1720081,16079 -195805,COc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C)CCO4)CC2)c1,0,0.14907959,17704 -195811,CC(C)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.2691386,10165 -195822,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.24664144,11248 -195848,CC1CN(C(=O)CCC(=O)NCc2ccccc2Cl)c2ccccc2S1,0,0.21096112,13374 -195850,CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.076340966,22217 -195852,NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.10215049,20889 -195856,Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.11259872,20229 -195859,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)cc1,0,0.33688235,7359 -195873,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2)cc1,0,0.21525542,13123 -195876,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccccc1Br,0,0.1851412,15134 -195890,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.12885581,19132 -195901,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,0,0.22780116,12371 -195903,CCN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.1271455,19254 -195907,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC(C)c1ccccc1)OCC(=O)N2,0,0.19470845,14434 -195909,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.28553265,9386 -195913,COc1ccc(C(CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1,0,0.6702347,1300 -195914,Cc1cc(C)c2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.24341199,11427 -195916,COc1cc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.19055082,14727 -195936,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.30476815,8602 -195962,CCC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCCC3)cc2NC1=O,0,0.11376073,20154 -195970,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1,0,0.19293785,14556 -195973,Cc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.14046584,18297 -195987,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)CC1,0,0.12701699,19261 -195990,O=C(NCc1ccco1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.25291297,10935 -196011,COc1ccc(CNC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.20992105,13436 -196017,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1OC,0,0.2487071,11134 -196028,CN(C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1,0,0.18847328,14892 -196033,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.08786409,21708 -196041,COc1ccc(C(CNC(=O)COc2ccc(Cl)cc2C)N2CCCCC2)cc1,0,0.40020007,5615 -196050,CC(C)(C)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.36051753,6599 -196058,CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O)Cc1ccccc1,0,0.15699522,17167 -196071,CSc1ccccc1OCc1cc(C(=O)NCc2cccc(C)n2)no1,0,0.31015012,8374 -196084,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)o1,0,0.13248819,18865 -196090,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc21,0,0.16656604,16464 -196099,COc1ccc(S(=O)Cc2ccc(C(=O)NCc3cccc(OC)c3)o2)cc1,0,0.2955605,8962 -196101,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)CC1,0,0.16909891,16305 -196114,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C,0,0.38033295,6086 -196154,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC,0,0.35442814,6787 -196156,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCC(C)C1,0,0.19112882,14675 -196166,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cccc(C)n4)CC3)cc2CC1C,0,0.17925216,15580 -196168,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)cc2CC1C,0,0.31832775,8033 -196171,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.25767174,10723 -196195,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCOCC1,0,0.105651766,20697 -196199,COc1cccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1,0,0.3792535,6109 -196202,O=C(Nc1ccccc1C(=O)NCc1ccccc1)C1=CSCCO1,0,0.19065815,14718 -196203,CC(C)OCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.18557934,15095 -196220,CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.29946443,8812 -196226,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1,0,0.23061983,12188 -196244,COc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1OC,0,0.35709095,6702 -196267,CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O,0,0.27205288,10023 -196276,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.37764892,6153 -196283,CCOc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1,1,0.52643645,3079 -196284,CCN(c1ccccc1)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.33099902,7563 -196293,CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(OC)c3OC)CC2)c2cc(C)ccc2O1,0,0.1996667,14089 -196301,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.100505926,20984 -196302,CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.12643602,19292 -196309,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.22237091,12692 -196317,COc1ccc(CNC(=O)c2ccc(CS(=O)c3ccccc3)o2)cc1,0,0.22583859,12477 -196327,CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)SCCO1,0,0.5349173,2947 -196332,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)nc(C)n3n2)cc1,0,0.30488724,8594 -196337,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)nc(C)n3n2)cc1,0,0.31933528,7999 -196344,O=C(Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1)C1=CSCCO1,0,0.20626752,13661 -196354,CC(CNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccccc1,0,0.07826841,22129 -196368,COC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC2C)c[nH]1,0,0.24898349,11125 -196371,Cc1ccc(Cl)cc1N1CCN(C(=O)C(C)n2ncn3cccc3c2=O)CC1,0,0.2688873,10175 -196376,CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12,0,0.066123776,22590 -196386,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCC(C)c1ccccc1)CC(C)O2,0,0.09511044,21299 -196391,O=C(CCC(=O)N1CCOc2ccccc21)NCCN1CCOCC1,0,0.049898256,22935 -196392,CCC1CCCCN1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.2137269,13218 -196404,CSc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.41360706,5277 -196410,Cc1c(C(=O)Nc2cc(F)ccc2F)sc2nc3n(c(=O)c12)CCCCC3,0,0.5941083,2154 -196414,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.17859076,15637 -196415,CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.17253214,16032 -196430,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.09636066,21213 -196436,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)c1,0,0.24258633,11471 -196456,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.10946192,20437 -196499,O=C(NC1CC1)c1ccc(CS(=O)c2ccc(Br)cc2)o1,0,0.16890746,16319 -196511,CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)s1,0,0.38946208,5867 -196520,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1,0,0.18591636,15071 -196527,COC(=O)c1cc(S(=O)(=O)NCc2cccs2)c[nH]1,0,0.08826498,21685 -196529,CCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(OC)cc1,0,0.21724932,13004 -196536,CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.19026889,14750 -196542,Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.23374379,12001 -196544,CC1CCCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1C,0,0.11306563,20202 -196553,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccn3)CC1)CCO2,0,0.13239017,18872 -196558,CCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)cc1OCC,0,0.1316612,18914 -196564,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2O1,0,0.12413796,19446 -196578,Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2C)c1,0,0.22834416,12331 -196583,Cn1nc(C(=O)NCc2cccc(Cl)c2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.36356372,6507 -196595,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1,0,0.29608294,8936 -196600,CCC(Cc1ccccc1)NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.18614441,15051 -196601,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,0,0.21772859,12974 -196610,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cn1C,0,0.1455164,17938 -196637,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.18533066,15114 -196654,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccc(C)cc3)cc2CC1C,0,0.15812574,17100 -196655,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.17664342,15758 -196664,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.19842587,14172 -196671,CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.1700483,16234 -196682,COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)cc1OC,0,0.34074286,7230 -196706,Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.2755567,9844 -196734,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.20700133,13617 -196756,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1,0,0.13506289,18665 -196758,O=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(F)ccc1F,0,0.13731724,18521 -196763,Cc1ccc(C)c(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)c1,0,0.43674052,4772 -196765,CCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.46678573,4140 -196782,CN1C(C(=O)Nc2cccc(O)c2)=CC(c2ccco2)=NS1(=O)=O,0,0.2074632,13582 -196789,Cc1ccc(O)c(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)c1,0,0.22814594,12346 -196799,O=C1CSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2N1,0,0.2137943,13213 -196805,CN(C1CCCCC1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.36919987,6348 -196830,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2CC1C,0,0.22784102,12369 -196839,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.18352292,15265 -196842,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1,0,0.2191733,12883 -196859,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Cl,0,0.1852538,15127 -196866,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Br,0,0.15753396,17130 -196884,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c[nH]1,0,0.13442224,18718 -196902,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1,0,0.14646682,17887 -196906,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1,0,0.26583546,10316 -196923,COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2C)cn1C,0,0.22382683,12600 -196925,CCOC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.28653473,9347 -196960,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.37328678,6245 -196985,COc1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.16001795,16935 -196999,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1C,0,0.32691157,7700 -197012,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2cnccn2)CC1,0,0.27159506,10044 -197024,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1,0,0.41435993,5261 -197048,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1ccco1,0,0.11865547,19833 -197057,O=C(NCc1cc(C(F)(F)F)ccc1F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.116779506,19967 -197064,COc1cccc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)c1,0,0.23435809,11963 -197068,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)sc2c1,0,0.59956247,2090 -197072,N/C(=N\OC(=O)CC1CCCCC1)c1ccc(Br)cc1,0,0.19725269,14250 -197081,CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.3076488,8481 -197086,Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1,0,0.053799704,22862 -197089,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1,0,0.51755303,3203 -197092,COc1ccc(NC(=O)CCC(=O)N2CCOCC2)c([N+](=O)[O-])c1,0,0.06669478,22570 -197095,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1,1,0.43448317,4816 -197097,C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1C(C)NC(=O)c1ccccc1F,0,0.10429728,20771 -197104,O=C(CSc1nnc(COc2ccccc2)o1)NC1CC2CCC1C2,0,0.16954947,16274 -197111,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(C)c1C)n(C)c(=O)c(=O)n2C,0,0.3493658,6935 -197119,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(F)cc1,0,0.20658155,13639 -197120,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC1CCCCC1C,0,0.26331627,10460 -197135,CCc1ccc(OCC(=O)NC2CCCCC2)c(Br)c1,0,0.25601974,10790 -197136,CCc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1,0,0.2264204,12446 -197140,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.3155932,8142 -197151,O=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.1528474,17432 -197152,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCCC2)cc1,0,0.13113138,18966 -197155,COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)o2)c1,0,0.3203463,7962 -197160,CCN(Cc1ccccc1)S(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C,0,0.2717805,10037 -197164,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCOCC1,0,0.098939106,21073 -197191,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c(C)c1,0,0.22755486,12388 -197199,O=C(N/N=C/c1ccc(O)cc1)c1cc(C2CC2)[nH]n1,0,0.48268607,3821 -197200,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1O,0,0.17914301,15591 -197217,CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.2395963,11658 -197226,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.18181041,15403 -197243,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccn4)CC3)ccc2N1C(=O)C1CCC1,0,0.146344,17893 -197244,CCC1CCCCN1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.28372306,9459 -197262,COc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1,0,0.7793258,510 -197263,COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)c(C)c1,1,0.7901137,451 -197289,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCCC1,0,0.09669538,21200 -197290,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1,0,0.09625469,21221 -197298,Cc1ccccc1OCC(=O)NCC(=O)OCc1ccc(Br)cc1,0,0.23272498,12065 -197303,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O,0,0.45040876,4466 -197304,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.09020292,21576 -197305,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)C1,0,0.1958374,14354 -197321,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)ccc21,0,0.26451883,10399 -197324,O=C(Nc1cc(F)ccc1F)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.7325333,825 -197327,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.11691317,19953 -197352,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.05599474,22809 -197367,O=C(O)C1CC=C(Cl)CC1C(=O)NC1CCCCC1,0,0.18104573,15450 -197368,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C,0,0.43237814,4871 -197379,COc1cc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc(OC)c1OC,0,0.64507884,1557 -197394,Cc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)n1,0,0.65262246,1471 -197395,COc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c(OC)c1,0,0.40836272,5382 -197396,O=C(NCc1ccccc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.51399636,3283 -197399,CC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(OC1=O)C2(C)C,0,0.11042557,20379 -197419,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1,1,0.38812113,5891 -197421,COC(CNC(=O)CCCn1nnnc1CN1CCOCC1)c1cccs1,0,0.07098635,22426 -197427,CC(=O)c1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)cc1,0,0.17624196,15785 -197457,CC(C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O,0,0.19300847,14553 -197458,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1C)C(=O)c1cccnc1O2,0,0.118935496,19811 -197465,Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(C)c1,0,0.22087653,12768 -197468,CC1CCCC(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1C,0,0.28512213,9407 -197471,O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2cccc3cccnc23)c1,0,0.66392756,1358 -197483,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.112412035,20241 -197527,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.24370566,11408 -197547,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCC1=CCCCC1,0,0.3182917,8036 -197557,NC(=O)C1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.0758548,22234 -197563,CC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.1944045,14462 -197566,CCN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.15185975,17506 -197579,Cc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c(C)c1,0,0.18191189,15392 -197590,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c1,0,0.294271,9028 -197592,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.30482435,8597 -197609,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCCC4)nn23)CC1,0,0.14779475,17793 -197610,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.082068644,21977 -197614,COc1cc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc(OC)c1,0,0.12577216,19338 -197636,CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)c1cccc(C)c1,0,0.16174702,16821 -197669,CCCn1c2ccccc2c2cnn(CC(=O)N3CCOCC3)c(=O)c21,0,0.045746934,22979 -197695,Cc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)cc2)o1,0,0.25219288,10964 -197712,CCC1Sc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2NC1=O,0,0.30455196,8609 -197724,O=C(N/N=C/c1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1,0,0.1310171,18974 -197770,COc1cc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc(OC)c1OC,0,0.111219876,20327 -197787,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.13891025,18419 -197793,COc1cccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1,0,0.42274395,5080 -197798,COc1cc(OC)cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.21025501,13415 -197808,COCC1CCCCN1C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.1599183,16947 -197818,COc1ccc(OCC(=O)N/N=C/c2cccc3cccnc23)cc1,0,0.57060343,2451 -197832,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,0,0.15207367,17480 -197840,C#CCN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1,0,0.20827192,13536 -197865,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,0,0.14973061,17659 -197892,CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.27940807,9671 -197893,CCOc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,0,0.28260532,9513 -197895,Cc1ccccc1N1C(=O)CC(N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.16504659,16584 -197904,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NC1CCCCC1,0,0.17998156,15524 -197906,Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,0,0.16343623,16708 -197910,CCCCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.06938458,22477 -197920,Cc1ccc(SCC(=O)NC2CC2)cc1,0,0.18182863,15400 -197956,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.3222888,7891 -197960,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.3222888,7892 -197963,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1,0,0.3123409,8265 -197972,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(OCc3ccccc32)O1,0,0.3123409,8266 -197983,CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)CC1,0,0.19245408,14589 -197996,O=C(Nc1ccon1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.26335087,10458 -198003,Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(N)=O,0,0.1280594,19197 -198017,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(C)cc2)c1,0,0.24544361,11318 -198034,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.10795358,20540 -198047,CC(C)CN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.11137614,20314 -198048,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.12801452,19200 -198056,C=CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.20432802,13804 -198057,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.13141589,18942 -198072,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1,0,0.18736054,14969 -198103,Cc1cccc(N2CCN(C(=O)c3ccnn3C)CC2)c1C,0,0.21281241,13273 -198126,CCOc1ccc(NC(=O)C(C)Sc2nccn2C)cc1,0,0.050908785,22910 -198127,COc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.24030477,11621 -198132,Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(C)c(=O)c2c1C,0,0.34692875,7033 -198137,Cc1ccc(S(=O)(=O)CCC(=O)N(C)C2CCCCC2)cc1,0,0.22922109,12281 -198138,CCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC,0,0.13942258,18374 -198142,O=C(O)CCCn1cc(NC(=O)COc2ccccc2)cn1,0,0.09418159,21357 -198144,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NC1CCCC1,0,0.26357767,10445 -198152,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCC1,0,0.13100787,18976 -198165,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(F)cc1F,0,0.28279278,9501 -198167,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.18246725,15349 -198168,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.15314241,17407 -198175,CN1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2Cl)CC1,0,0.1845377,15186 -198177,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.074690565,22273 -198202,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCOCC1,0,0.05819792,22766 -198210,COc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.12631875,19303 -198216,O=C(NCc1ccccn1)c1cc(Cl)ccc1OCc1ccccc1,0,0.25010705,11071 -198223,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1,0,0.17031911,16218 -198247,Cc1cccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c1,0,0.7238012,891 -198250,Oc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1,0,0.7382113,797 -198260,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1,0,0.21933721,12870 -198271,CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1,0,0.6641054,1355 -198272,O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1,0,0.38877857,5877 -198279,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,0,0.4848894,3779 -198281,CN1CCN(CC(=O)c2ccccc2F)CC1,0,0.19042598,14735 -198289,O=C(O)Cn1nnc(COc2ccccc2)n1,0,0.12833028,19174 -198310,COc1ccc(CN2CCN(C(C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC,0,0.20564632,13715 -198320,O=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O,0,0.4371543,4762 -198332,CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.25573835,10802 -198339,CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.1143624,20127 -198351,COc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(F)c1,0,0.20548435,13730 -198361,Cc1cccc(OCCC(=O)Nc2ccccc2C(N)=O)c1,0,0.17413694,15920 -198362,O=S(=O)(NC(=S)c1ccccc1)c1ccc(Cl)cc1,0,0.3794687,6103 -198366,CCN(CC(=O)Nc1ccccc1OC)C(=O)CCc1ccccc1,0,0.09688303,21194 -198383,COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.21355344,13231 -198392,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.07120545,22419 -198399,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.13514473,18661 -198402,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.17845644,15644 -198430,COc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.23306215,12054 -198438,O=C(NCc1ccccc1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.18741,14967 -198460,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.13703765,18537 -198471,O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O,1,0.7392583,791 -198478,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1,0,0.14894782,17714 -198495,O=C1/C(=C\c2cc(Br)cc(Br)c2O)SC(=S)N1Cc1ccccc1,1,0.9176279,46 -198504,Cc1cccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1,0,0.09771624,21143 -198521,Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1-n1cnnn1,0,0.2630265,10473 -198549,O=C(Nc1cccc(F)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.17916487,15589 -198559,COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21,0,0.37807578,6140 -198567,CC(=O)Nc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1,0,0.59651893,2130 -198573,COc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.08703018,21747 -198591,CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.23530193,11915 -198621,CSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C,0,0.06721985,22545 -198625,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.04933851,22941 -198627,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,0,0.15038988,17613 -198635,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.19402696,14490 -198641,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.13965498,18355 -198646,O=C(Nc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.123932235,19465 -198649,CCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.12254624,19560 -198665,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1Cl,0,0.17904605,15603 -198676,O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N1,0,0.25038454,11059 -198679,COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18295613,15309 -198714,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1C,0,0.24399947,11394 -198741,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(F)ccc1C,0,0.12694664,19267 -198742,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nccs1,0,0.1278216,19214 -198743,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1,0,0.088989854,21640 -198753,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC,0,0.16990364,16249 -198759,Cc1cccc(-c2nnc(SCC(=O)NC3CCCC3)o2)c1,0,0.101113625,20949 -198767,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.16127035,16853 -198769,CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1C,0,0.45382926,4410 -198771,O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1,0,0.25654298,10771 -198773,COCCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1C,0,0.45940974,4285 -198779,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)c(C)c1,0,0.43688968,4769 -198794,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.11775349,19898 -198825,O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.14701639,17843 -198836,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.30100262,8754 -198843,Cc1cc(NC(=O)C(C)Oc2ccccc2)no1,0,0.1621146,16800 -198847,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.112376764,20245 -198880,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.089149505,21631 -198882,CCOc1ccc2[nH]c3nc(SCC(=O)NCC4CCCO4)nnc3c2c1,0,0.23322695,12038 -198889,COC(=O)c1ccccc1S(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.21895202,12895 -198905,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1,0,0.35057238,6893 -198906,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.16653413,16467 -198926,O=C(CCc1ccccc1)NNC(=O)COc1ccc(Br)cc1,0,0.20036772,14052 -198939,CC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1,0,0.13391936,18772 -198953,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.16265757,16765 -198956,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1)c1ccccc1,0,0.110212915,20396 -198982,COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.1098992,20417 -199025,COc1cc(NC(=O)C2CCN(c3cnccn3)CC2)cc(OC)c1,0,0.24689834,11237 -199033,O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1ccccn1,0,0.11315982,20192 -199040,COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.08847518,21673 -199042,COCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.08518499,21837 -199075,O=C(NCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.17243885,16045 -199090,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(O)c(OC)c1,0,0.27725542,9769 -199093,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)Cc2ccccc2)cc1OC,0,0.22786309,12365 -199097,COc1ccccc1NC(=O)/C(=C/c1ccncc1)NC(=O)c1ccccc1,0,0.079831526,22075 -199098,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1,0,0.17743866,15705 -199115,O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NC1CCCC1,0,0.07785285,22148 -199121,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCN(C)CC1)C(=O)CO2,0,0.08364504,21910 -199124,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCOCC1,0,0.07003608,22458 -199130,COc1ccc(OC)c(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)c1,0,0.1474998,17814 -199152,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.08852326,21668 -199172,COc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.081293024,22014 -199186,Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.09859628,21096 -199199,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3C)CCCCC2)CC1,0,0.052416347,22884 -199238,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.10994095,20413 -199246,CCOc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24124345,11558 -199261,COC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.13220601,18884 -199274,O=C(c1cc(-c2ccccc2Cl)on1)N1CCCC1,0,0.21690257,13023 -199294,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.22953442,12263 -199300,Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.10653375,20636 -199302,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.3151409,8163 -199310,Cc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.087486684,21720 -199312,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cc(OC)ccc2OC)c(OC)c1,0,0.35290065,6830 -199324,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.39927542,5640 -199353,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1OC,0,0.33023083,7597 -199389,Cc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1,0,0.21058047,13402 -199396,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1F,0,0.24237734,11484 -199407,COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1,0,0.57481575,2397 -199421,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.1822466,15368 -199427,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1,0,0.313174,8239 -199430,CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1,1,0.4845908,3788 -199433,O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1CCCCC1,0,0.08861768,21665 -199435,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.27226195,10010 -199440,Cc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.12279707,19537 -199459,COc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OC,0,0.13012163,19027 -199469,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1C,0,0.15012693,17633 -199498,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1,0,0.32912,7640 -199506,COc1ccccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,0,0.19167155,14639 -199508,O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1,0,0.21458007,13165 -199512,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1O,0,0.36852172,6369 -199542,COc1ccc(OCC(=O)Nc2ccccc2N2CCN(C)CC2)cc1,0,0.29314637,9074 -199557,Cc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,1,0.96970505,2 -199559,COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.10393842,20788 -199561,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)n2)cc1OC,0,0.10431796,20768 -199568,CCc1cccc(C)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.10414659,20778 -199580,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1C,0,0.17347941,15966 -199583,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c(OC)c1,0,0.07679902,22195 -199590,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.18381074,15243 -199604,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2473811,11206 -199610,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.13215995,18889 -199611,COc1ccccc1CN(C(=O)c1cnccn1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.2823092,9534 -199620,Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)no1,0,0.32623696,7720 -199622,Cc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1cccs1,0,0.5544146,2656 -199637,COc1cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC,0,0.23239191,12086 -199655,Cc1cc(C)nc(SCC(=O)Nc2nccs2)n1,0,0.2105312,13405 -199661,CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(CC)CC2)cc1,0,0.09600237,21241 -199671,COc1cccc(OCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1,0,0.28537697,9394 -199677,O=C(CSc1cn[nH]n1)Nc1cccc(C(F)(F)F)c1,0,0.1704469,16210 -199700,COc1ccc(NC(=O)NC2(C(=O)N3CCOCC3)CCCCC2)cc1,0,0.0804799,22057 -199707,O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCCC1,0,0.12707378,19257 -199709,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc1OC,0,0.06234843,22703 -199719,CC(C)n1nnnc1SCC(=O)Nc1cccc(F)c1,0,0.11251629,20237 -199734,COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC,0,0.39879265,5655 -199741,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,0,0.38361832,6007 -199761,O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19640806,14307 -199785,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl,0,0.30903548,8420 -199795,COc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.20886067,13504 -199800,O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.08467147,21854 -199822,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C,0,0.20138608,13998 -199828,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.078738034,22113 -199840,Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1C,0,0.33276546,7501 -199878,COc1ccccc1-c1ocnc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.6433909,1573 -199892,CCOc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1,0,0.11880866,19820 -199915,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1,0,0.18405266,15222 -199917,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)o1,0,0.28144318,9582 -199958,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.19825119,14185 -199968,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.1598218,16954 -199997,Cc1ccccc1OCC(=O)NCCNC(=O)c1ccccn1,0,0.08816106,21694 -200007,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccncc1,0,0.07670853,22204 -200009,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,0,0.09541999,21281 -200027,Cc1cccc(OCc2ccc(C(=O)N3CCOCC3)o2)c1,0,0.10872589,20483 -200030,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09233523,21455 -200041,O=C(CSc1cn[nH]n1)Nc1ccc(O)c(C(=O)O)c1,0,0.06928491,22483 -200042,O=C(CSc1cn[nH]n1)Nc1ccccc1C(=O)O,0,0.070648104,22442 -200045,COc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.14928137,17689 -200047,CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.1191625,19796 -200051,COC(=O)Cc1cnc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)s1,0,0.24020816,11625 -200054,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)c(C)c1,0,0.074375644,22283 -200060,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)C(=O)N1CCCC1,0,0.10549874,20709 -200082,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1683583,16352 -200097,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3)C2=O)cc1OC,0,0.39155158,5820 -200116,CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.117880665,19888 -200117,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.14956965,17669 -200119,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CC4CCCO4)c3nc12,1,0.9538928,6 -200132,CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)CC1,0,0.13064371,18993 -200146,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.0808211,22033 -200148,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3cccs3)cc2c1,0,0.2882923,9277 -200149,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.056189038,22803 -200160,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.06113018,22717 -200167,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1ccccc1F,0,0.13822588,18461 -200177,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1,0,0.22168429,12724 -200189,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1Cl)C1CC1,0,0.17513102,15858 -200199,CCOc1ccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.23662068,11826 -200201,Cc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.15563518,17260 -200204,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1cccc(F)c1)C1CC1,0,0.14356352,18092 -200211,CCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1,0,0.34146973,7206 -200231,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.071675315,22401 -200233,COc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1,0,0.12865286,19148 -200243,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.1421922,18182 -200248,COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)o1,0,0.23713253,11797 -200252,COc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,1,0.3509209,6879 -200259,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,0,0.09942713,21045 -200275,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)c1,0,0.19383061,14506 -200290,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.07080985,22434 -200302,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.20763022,13571 -200318,Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21,0,0.5255363,3093 -200335,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.26627296,10292 -200339,COc1ccc(NC(=O)CN2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.0739056,22301 -200340,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.22823514,12338 -200345,Cc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1C,0,0.11722812,19931 -200350,CC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.9669238,4 -200367,CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1,0,0.223007,12648 -200378,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)s3)CC2)cc1,0,0.09841608,21105 -200395,COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C,0,0.15365376,17390 -200401,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4)c3nc12,0,0.94926775,12 -200403,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.20835936,13532 -200411,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1Cl,0,0.23710902,11804 -200431,O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccccc1,0,0.13154879,18931 -200433,Cc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.11408721,20139 -200435,CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.16546014,16557 -200440,Cc1ccc2cc(CN(CC3CCCO3)C(=O)c3cccs3)c(=O)[nH]c2c1,0,0.31500256,8170 -200454,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.23018399,12221 -200470,COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)cc(OC)c1OC,0,0.38529298,5959 -200482,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.07451754,22279 -200487,CC(Oc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.17112747,16151 -200490,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.17721952,15713 -200516,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccccc3C)CC2)cc1,0,0.13353752,18798 -200532,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccnc1,0,0.14079645,18263 -200543,COCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.050023053,22932 -200551,CC(OC(=O)CCCC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1,0,0.13311377,18817 -200557,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1,0,0.19131598,14665 -200589,COc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1OC,0,0.5483915,2752 -200606,O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O,0,0.54154503,2849 -200609,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.076916695,22191 -200615,COC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.092983715,21424 -200651,CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.14462371,18010 -200657,COc1ccc(NC(=O)N2CCCC(C(=O)NCc3ccccc3F)C2)cc1,0,0.13120879,18962 -200697,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc(OC)c1OC,0,0.17119408,16145 -200700,Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.24371424,11407 -200715,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.14278069,18144 -200760,Cc1cc(C)cc(N2CC(C(=O)NC3CCCCC3)CC2=O)c1,0,0.1771205,15717 -200772,CC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccccc1F,0,0.10391341,20791 -200784,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.08281109,21948 -200789,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCO3)c1,0,0.09731981,21166 -200825,Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccccc2)o1,0,0.4218908,5091 -200832,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)c1,0,0.10655606,20634 -200866,CSc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.16425765,16649 -200878,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.14062808,18280 -200894,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.10356019,20810 -200900,COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10706732,20595 -200936,CCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.10720221,20589 -200937,CCc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.10021217,21002 -200948,COCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1180631,19875 -200954,CCN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.11957571,19770 -200958,COc1ccc(Cl)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.23616254,11851 -200971,Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C,0,0.14343153,18102 -200975,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1Cl,0,0.129921,19048 -200983,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3Cl)n2C)s1,0,0.17217587,16064 -200992,COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N,1,0.4075172,5404 -201011,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC1,0,0.064158246,22647 -201035,COc1ccc(OC)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)c1,0,0.48729193,3734 -201062,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.3416676,7199 -201091,Cc1ccccc1C(=O)NCCCNC(=O)c1ccco1,0,0.16973938,16261 -201095,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc2c(c1)OCO2,0,0.13412972,18742 -201109,COc1ccc(Cc2nnc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)s2)cc1,0,0.174741,15878 -201115,Cc1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1Cl,0,0.28830132,9276 -201117,Cc1ccc(OCc2nnc(SCC(=O)N3C(C)CCCC3C)o2)cc1,0,0.1075316,20567 -201119,Cc1ccc(NC(=O)C(C)Sc2n[nH]c(CNc3ccccc3)n2)cc1,0,0.24234138,11487 -201126,CCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.108872026,20476 -201130,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.17100783,16162 -201133,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.053213388,22872 -201157,Cc1nnc(NC(=O)C(C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)s1,0,0.08388934,21899 -201171,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,0,0.312611,8253 -201187,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1C,0,0.1462535,17900 -201202,COc1ccc(-c2csc(NC(=O)CSc3n[nH]c(C)n3)n2)cc1,0,0.41844863,5179 -201208,CCOc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.11603325,20022 -201238,CCC(=O)NCCc1nc2cc(NC(=O)COc3ccccc3)ccc2n1C,0,0.14375916,18075 -201260,O=S1(=O)CCC(NS(=O)(=O)c2ccc3ccccc3c2)C1,0,0.2442083,11382 -201261,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.070350565,22448 -201274,CCCn1c(SCC(=O)Nc2ccc(NC(=O)CC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15589987,17239 -201275,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc2ncccc2c1,0,0.47551313,3958 -201276,N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCO3,0,0.31574243,8136 -201297,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.16964415,16265 -201319,CCOCCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.11063208,20363 -201323,COCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.10812811,20528 -201326,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(C)c(C)c2)no1,0,0.096484944,21207 -201344,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)O)ccc12,0,0.17828487,15657 -201357,O=C(CN(C(=O)c1csnn1)c1ccc(Br)cc1)NC1CCCCC1,0,0.1292663,19093 -201361,CCn1c(C)nnc1SCC(=O)NC1CCCC1,0,0.09071307,21546 -201366,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)c(C)c1,0,0.1468672,17854 -201389,CN(C)c1ccc(NC(=O)CN2C3CCCC2CC(NC(=O)c2ccccc2)C3)cc1,0,0.14144708,18231 -201403,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1C,0,0.10691246,20607 -201404,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.10263392,20861 -201417,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)c1OC,0,0.15947354,16987 -201445,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)c1cnccn1,0,0.17883347,15623 -201448,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.15711735,17157 -201465,Cc1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1O,0,0.27735162,9767 -201483,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccco1,0,0.45964083,4281 -201499,COc1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccccc3OC)C2)cc1,0,0.15279229,17436 -201502,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)c1csnn1,0,0.09648678,21206 -201511,Cc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NCC3CCCO3)c2c1,0,0.61058027,1946 -201512,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.19775914,14209 -201528,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1C,0,0.15056767,17599 -201547,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.07802565,22139 -201554,CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1,0,0.117693,19902 -201563,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.0633303,22672 -201572,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)nc(C)n1,0,0.47482136,3970 -201580,CC1CCN(C(=O)CSc2nc(C3CC3)nc3ccccc23)CC1,0,0.10687509,20610 -201581,Cc1cccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.07834194,22125 -201599,CCN(CC)C(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(OC)cc1,0,0.09928435,21057 -201600,COc1cccc(CN(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.064168185,22645 -201610,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.12663127,19280 -201624,O=C(Nc1nncs1)c1ccc2c(c1)OCO2,0,0.1367162,18562 -201633,O=C(Nc1cccc2ncccc12)c1ccco1,0,0.31197262,8283 -201641,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1OC,0,0.111333825,20319 -201644,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1,0,0.15112953,17562 -201655,CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.12434512,19432 -201660,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,0,0.20765343,13569 -201664,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.12007381,19727 -201672,CC(C)C(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCCC1,0,0.12996249,19042 -201673,O=C(CN(C(=O)C1CSC(=O)C1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.14783794,17788 -201685,CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1,0,0.13340338,18803 -201688,CSc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.21354073,13234 -201694,COc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1Br,0,0.14572713,17927 -201698,COCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.09958087,21031 -201700,CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.071710445,22397 -201701,Cc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.09756382,21151 -201702,COc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.09745092,21160 -201709,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.1069539,20603 -201712,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCC2)o1,0,0.11010139,20400 -201725,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.075109765,22257 -201741,CCn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2C)n(C)c1=O,0,0.10650514,20640 -201748,O=C(Nc1nnc(C2CCCCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.14514941,17968 -201750,COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1,0,0.32500127,7770 -201757,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.1312302,18958 -201766,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc3c(c2)OCCO3)cc1,0,0.19680527,14283 -201775,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.09151157,21496 -201797,O=C(NCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1,0,0.10163156,20919 -201800,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.09052698,21558 -201806,COc1cccc(C(C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.11674223,19972 -201809,COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.12568288,19346 -201820,COCc1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.35013148,6910 -201823,Cc1ccc(S(=O)(=O)N2CC(C)C(=O)CC2C)cc1,0,0.22839548,12327 -201836,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(C)c3)CC2)cc1,0,0.20444816,13798 -201879,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1cnccn1,0,0.2709606,10081 -201881,COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1OC,0,0.11669007,19975 -201886,Cc1ccccc1C(=O)NCCCNC(=O)c1cnccn1,0,0.17447737,15900 -201900,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1,0,0.30020466,8781 -201914,CCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1,0,0.17616202,15792 -201922,COc1ccc2nc(SCC(=O)NC3CCCCC3)[nH]c2c1,0,0.24064927,11602 -201933,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O,0,0.25377145,10895 -201936,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O,0,0.20819013,13541 -201941,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC3CCC2C3)c2ccccc2OC)cc1,0,0.15678729,17186 -201968,Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccccc3)c2=O)cc1,0,0.44967982,4476 -201982,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)C1CCCCC1,0,0.09533772,21286 -201983,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1,0,0.354104,6793 -201988,COc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.22022784,12815 -201991,O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.33552107,7404 -201994,O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1cccc(F)c1)NC1CCCC1,0,0.17937437,15570 -202009,Cc1cc(C)cc(OC(C)C(=O)NCCCn2ccnc2)c1,0,0.2268926,12422 -202021,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)o1,0,0.13929045,18384 -202030,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CC1,0,0.077215225,22186 -202036,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)c1,0,0.111755185,20290 -202052,Cc1cccc(C)c1N(CC(=O)NCc1ccccc1)C(=O)c1csnn1,0,0.14800406,17777 -202123,O=C(CCCl)Nc1nnc(SCC(=O)NC2CCCC2)s1,1,0.16324311,16720 -202127,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)cc1,0,0.13402423,18753 -202156,CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.16257192,16769 -202160,CCC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.08376986,21904 -202183,Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O,0,0.23429544,11966 -202184,CCC1Oc2ccccc2N(CC(=O)NC2CCCC2)C1=O,0,0.12056966,19688 -202191,COc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.08806342,21699 -202211,O=S(=O)(Nc1ccc(Br)cn1)c1ccc2ccccc2c1,0,0.61542445,1891 -202225,NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.24473496,11352 -202237,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.23786236,11755 -202241,CC[C@H](C)[C@@H](CN[C@H](CCCCNC)CNC)NCC1CCCC1,0,0.26164192,10540 -202263,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.23268493,12070 -202264,Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)c1,0,0.1438252,18072 -202265,CC[C@@]12C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.045938853,22977 -202287,N#Cc1ccc2[nH]cc(CCO)c2c1,0,0.17935571,15573 -202292,CC(=O)NCCc1c[nH]c2ccccc12,0,0.15196835,17493 -202304,COc1cccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)c1,0,0.763044,633 -202311,O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1,0,0.28168997,9571 -202325,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.0786134,22119 -202331,COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.0703211,22451 -202335,Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1C,0,0.08925571,21622 -202340,Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.17747968,15702 -202387,COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)cc1OC,0,0.32398972,7812 -202395,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1C,0,0.108919844,20473 -202421,COc1cccc(NC(=O)c2ccc3nsnc3c2)c1,0,0.33000863,7606 -202454,COCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,0,0.086659156,21770 -202457,COc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.12473681,19406 -202487,CCCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.25499016,10840 -202498,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.17640974,15775 -202501,CC1NC(=S)N(Cc2ccccc2)C1=O,0,0.22621317,12457 -202503,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.14083089,18260 -202508,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.10444784,20762 -202523,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c(OC)c1,0,0.122403376,19575 -202524,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccn1,0,0.083009064,21943 -202545,CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.123254724,19517 -202561,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(OC)c1,0,0.08862574,21664 -202571,Cc1cccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)c1,0,0.07808175,22135 -202578,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc(O)c1,0,0.27143046,10051 -202581,COc1ccccc1C(c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.1515481,17527 -202590,COc1ccc(C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCC2)cc1,0,0.3141899,8201 -202592,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.1898802,14785 -202596,O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.3437428,7140 -202606,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.10090684,20960 -202611,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.13443217,18716 -202614,COc1ccc(CNC(=O)C(OC(=O)c2cccs2)C(C)C)cc1,0,0.22905175,12288 -202615,O=C(COC(=O)c1ccco1)NC1CCCC1,0,0.095166214,21297 -202618,CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.11671314,19973 -202627,Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.11971297,19753 -202664,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCCc1ccccc1,0,0.077629164,22161 -202676,COc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.28434044,9433 -202687,Cc1cc(C(=O)OCC(=O)c2ccccc2)c2ccccc2n1,0,0.40215102,5551 -202734,CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.20211744,13958 -202735,Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1,0,0.32779288,7677 -202766,O=C(NNC(=O)c1ccncc1)Nc1ccccc1,0,0.10252311,20865 -202775,O=C(Nc1ccccc1C(=O)N/N=C/c1ccccc1)c1ccco1,0,0.5041051,3443 -202777,CC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17043573,16212 -202780,CCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.04361453,22994 -202791,Cc1cc(NC(=O)CCC(=O)N(Cc2cccnc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.07946529,22090 -202798,Cc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.16929117,16290 -202799,O=C1/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC(=S)N1CCS(=O)(=O)O,0,0.57045203,2454 -202811,Cc1cccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCCC5)sc4C)ccc32)c1,1,0.8328469,235 -202816,Cc1ccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.31832743,8034 -202821,C=CCOc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.24161406,11534 -202825,Cc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.25076008,11048 -202830,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1,0,0.3261589,7723 -202882,O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1,0,0.22207707,12709 -202898,Cc1ccccc1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.21731491,12996 -202907,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.59171593,2183 -202922,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1,0,0.06643353,22583 -202925,O=C(NNC(=O)c1ccccc1F)c1cccs1,0,0.18980704,14791 -202927,O=C(NNC(=O)c1cccs1)c1ccc(Br)cc1,0,0.19171716,14634 -202945,COc1ccccc1C(=O)NNC(=O)C1CCCO1,0,0.18072553,15474 -202964,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1)NC1CCCC1,0,0.11974618,19750 -202977,CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.14561479,17933 -202990,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCN1CCOCC1,0,0.07333466,22336 -203012,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)c1,0,0.07592001,22233 -203030,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2614706,10544 -203041,COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.14505626,17973 -203046,CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.117441915,19916 -203051,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.081269525,22015 -203059,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccnc1,0,0.07143974,22410 -203063,O=C(NNC(=O)C1CCCO1)c1ccc([N+](=O)[O-])cc1,0,0.1280713,19194 -203079,CCOC(=O)c1c(NC(=O)CC)sc(C(=O)NC2CCCC2)c1C,0,0.17211485,16071 -203081,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23,0,0.44972986,4474 -203105,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07359672,22322 -203108,CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.06493094,22619 -203109,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F,0,0.062604666,22697 -203119,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.2508808,11034 -203122,O=C(NC1CCCCC1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.13267359,18855 -203136,CCC(Sc1nnc(C)c(=O)[nH]1)C(=O)Nc1cccc2ccccc12,0,0.1339368,18768 -203137,O=C1CCC(=O)N1CC(=O)N1CCCc2ccccc21,0,0.10027266,20998 -203142,Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.31876925,8017 -203143,O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1,0,0.32074738,7944 -203145,COc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.26415113,10416 -203163,Cc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1,0,0.08964936,21609 -203217,CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.15761608,17127 -203218,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.20257811,13928 -203234,COc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)cc1OC,0,0.12746085,19235 -203240,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.29686877,8905 -203242,COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCC1,0,0.7965747,413 -203257,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)c1,0,0.2650509,10364 -203277,CCC1CCCCN1CCCNC(=O)CCC(=O)N1CCOc2ccccc21,0,0.05515312,22826 -203299,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.18729015,14976 -203304,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2cc(C)c(Br)cc2Br)cc1,0,0.23914997,11681 -203326,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCN(C)CC2)c(C)o1,0,0.11648023,19995 -203336,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)n1sc2ccccc2c1=O,0,0.095700845,21260 -203344,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1,0,0.06905857,22493 -203349,COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1OC,0,0.20392688,13829 -203361,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.4338879,4839 -203368,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)n(C)c(=O)c(=O)n2C,0,0.2057705,13706 -203396,COc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.11037926,20384 -203397,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC1CCCCC1C,0,0.12152018,19634 -203409,CCCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1,0,0.3447025,7109 -203411,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.1199552,19737 -203417,COc1ccc(C)cc1S(=O)(=O)NCC(c1cccnc1)N1CCc2ccccc2C1,0,0.5637025,2538 -203430,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1C,0,0.3672741,6408 -203455,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.31084195,8334 -203470,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.04558665,22981 -203473,Cc1cc(C(=O)Nc2cc(C)on2)on1,0,0.19109742,14681 -203500,COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.27138436,10055 -203515,Cc1nn(C(C)C(=O)N2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07950376,22087 -203517,CCC(C(=O)NCCCc1ccccc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.20876919,13507 -203525,CCOc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.16870981,16338 -203540,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1,0,0.6463711,1543 -203552,Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.10298037,20848 -203554,CCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.11512997,20069 -203557,CCOc1ccc(N(CC)C(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.28121006,9596 -203567,COc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1Cl,0,0.28550214,9387 -203570,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ncccn2)CC1,0,0.12806481,19195 -203578,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2C)c1,0,0.1289526,19119 -203586,CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.08211444,21974 -203592,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(OC)c(OC)c4)CC3)n2)cc1,0,0.34199873,7192 -203595,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)n2)cc1,0,0.20631322,13657 -203601,Cc1ccccc1CCNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.12995003,19044 -203605,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.12555176,19359 -203610,CCc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1,1,0.5744326,2401 -203621,CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.15128936,17550 -203631,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3OC)CC2)c(C)n(C)c1C,0,0.2934568,9060 -203638,COc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.18483509,15157 -203656,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.34105426,7220 -203671,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.0548854,22832 -203699,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3C)c2N)c1,0,0.3168148,8094 -203702,Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C,0,0.19448917,14451 -203718,O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(Br)cc1,0,0.11825136,19862 -203719,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O,0,0.35351261,6814 -203726,COc1cc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc(OC)c1OC,0,0.08970199,21608 -203727,O=C(NCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.10599712,20679 -203738,O=C1CCCN1CCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12,0,0.21657383,13044 -203740,Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1,0,0.21952921,12854 -203743,CN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)C1CCCCC1,0,0.17217068,16065 -203775,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)CC1,0,0.12619907,19306 -203779,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)o2)n[nH]1,0,0.2148255,13148 -203787,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.18349612,15267 -203788,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.17103226,16161 -203792,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.36777362,6392 -203804,COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)c(OC)c1,0,0.11633154,20005 -203806,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.40848997,5380 -203825,Cc1ccc(CCNC(=O)C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.20724125,13592 -203852,CCOc1ccccc1N(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.17244045,16044 -203870,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.34338975,7150 -203878,COc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1,0,0.23360604,12013 -203888,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.09745505,21158 -203905,O=C(Nc1cc(F)ccc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.15192816,17498 -203924,CN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,0,0.12392227,19466 -203959,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)c[nH]1,0,0.14794879,17781 -203999,CCOc1ccc(CCNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OCC,0,0.3188725,8013 -204000,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.114876054,20085 -204061,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCC2)C1,0,0.11940008,19783 -204066,Cc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.13794927,18482 -204106,COc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1OC,0,0.44003364,4699 -204125,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c(OC)c1,0,0.14722636,17832 -204148,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.3942435,5764 -204186,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.23384556,11992 -204206,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1OC,0,0.23345469,12021 -204207,COc1ccc(C)cc1NC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C,0,0.29911032,8831 -204208,Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.15192996,17497 -204222,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C,0,0.18525843,15126 -204233,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.28663114,9342 -204247,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.11813872,19871 -204254,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1,0,0.4278517,4969 -204265,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.24098384,11575 -204286,COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.15682131,17183 -204290,Cc1ccc(C)c(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)c1,0,0.1886943,14872 -204293,CCOc1ccc(OCC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.2737427,9932 -204298,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.1390238,18407 -204310,Cc1ccc(OCC(=O)N/N=C\c2cccn2C)c([N+](=O)[O-])c1,0,0.3273167,7690 -204323,COc1cc(/C=N/NC(=O)c2cc(C)oc2C)ccc1OCc1ccccc1,0,0.79030734,448 -204332,CCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1,1,0.5084938,3365 -204336,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.095974796,21243 -204340,CCOc1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.33372805,7473 -204344,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(Cl)cc1,0,0.34441528,7118 -204350,Cc1nn(C)c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.29088062,9156 -204388,CCC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.053863265,22860 -204390,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12,0,0.21434115,13180 -204399,COc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1,1,0.63913316,1610 -204405,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.082629114,21955 -204423,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1,0,0.096632734,21202 -204436,CCCCN(CC)CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.06324966,22677 -204449,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.41151544,5317 -204451,COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3122016,8272 -204453,COc1ccc(N(CC(=O)Nc2ccc(C)c(F)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3614037,6563 -204463,O=S(=O)(c1ccccc1F)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1,0,0.14963292,17664 -204479,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.2566661,10766 -204490,CCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.14666861,17872 -204492,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4cc(F)ccc4F)C3)n2)cc1,0,0.42010278,5141 -204493,CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.3983336,5670 -204519,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13480276,18687 -204520,CCCN(CCC)C(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.15976451,16963 -204530,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.264489,10400 -204532,COc1cc(NC(=O)C2CCN(c3cnccn3)CC2)cc(OC)c1OC,0,0.263177,10465 -204533,O=C(CNCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12773532,19219 -204538,CCOc1ccc(CNC(=O)CCC(=O)n2ncc3ccc(Cl)cc32)cc1,0,0.1822478,15367 -204544,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCN1CCOCC1,0,0.07574309,22237 -204545,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.16296196,16746 -204546,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccn1)CC(C)O2,0,0.072177544,22381 -204558,CC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1,0,0.18604493,15062 -204566,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)CC3)cc2CC1C,0,0.29429343,9026 -204574,O=Cc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12,0,0.46464851,4194 -204589,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,0,0.3963563,5717 -204594,O=C(O)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.24139035,11549 -204616,O=S(=O)(Nc1cccc2ccccc12)c1ccccc1F,0,0.5094683,3346 -204621,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.26028097,10606 -204623,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,0,0.20906426,13490 -204633,Cn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccco1,0,0.16247231,16774 -204637,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.07363362,22320 -204650,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1ccccc1,0,0.1785296,15640 -204652,O=C(NNCc1ccc(O)cc1)c1ccccc1Cl,0,0.3567805,6710 -204668,O=C(NCCc1ccccn1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.17288578,16001 -204678,CCCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)c(C)n1,0,0.2511533,11021 -204681,Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc(C)c1O,0,0.5557312,2635 -204684,Cc1nccn1CCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.08434634,21875 -204685,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.07932702,22096 -204707,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.23361354,12012 -204708,CC(C)(C)OC(=O)n1cc(C(=O)c2ccccc2O)cn1,0,0.14962459,17665 -204713,COc1ccc(Cc2nc3ccc(C(=O)N4CCCN(C=O)CC4)cc3o2)cc1,0,0.44931963,4491 -204732,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)ccc21,0,0.24650325,11255 -204752,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1cccc(F)c1,0,0.14312103,18123 -204753,Cc1cnc(C)c(N2CCN(C(=O)C3CCC(=O)N(CCc4cccc(F)c4)C3)CC2)n1,0,0.16456506,16625 -204775,CC(C)c1ccc(NC2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1,0,0.3358769,7391 -204780,Cc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1C,0,0.108763866,20480 -204793,COc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.0652048,22615 -204808,Cc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)c(C)c1,0,0.25410646,10878 -204812,CC1=C(C(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2C)SCCO1,0,0.19705258,14270 -204842,Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.16660587,16461 -204846,Cc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Br,0,0.3789422,6113 -204847,O=C(NCc1cccc2[nH]ccc12)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.17945687,15564 -204850,O=[N+]([O-])c1ncccc1OCc1ccc(Br)cc1F,0,0.41619965,5219 -204857,Cc1cc(C)c(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1,0,0.17945571,15565 -204859,O=C1CCC(C(=O)N2CCCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.110666774,20360 -204878,O=C(NCCCn1ccnc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1,0,0.09157947,21492 -204885,Cc1cc(C)c(C)c(S(=O)(=O)NC2CCCCC2)c1C,0,0.31525618,8158 -204936,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)s2)c1,0,0.2928609,9088 -204939,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.112456694,20238 -204945,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.13416474,18737 -204947,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2ccc(F)cc2)CC1,0,0.24305168,11448 -204954,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.18021774,15503 -204958,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.35477856,6777 -204968,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.39746037,5695 -204971,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1,0,0.2860531,9367 -204977,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)n[nH]1,0,0.2147809,13153 -204986,Cc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.42671728,4991 -204987,COc1ccc(Cc2nc3ccc(C(=O)NCC4CCOCC4)cc3o2)cc1OC,0,0.4059911,5438 -204989,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.10232043,20879 -205007,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)c(OC)c1,0,0.10295973,20849 -205040,COC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C,0,0.14532028,17958 -205060,COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1,0,0.21253926,13287 -205081,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccc2c(c1)OCO2,0,0.28487948,9415 -205088,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCn2cncn2)C1,0,0.17900822,15607 -205104,CC(=O)c1cccc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c1,0,0.30556428,8561 -205110,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)s2)CC1)c1ccccc1,0,0.21143241,13350 -205124,O=C(CNC(=O)c1ccco1)OCc1ccc(Br)cc1,0,0.19330493,14532 -205125,CC(Oc1ccccc1F)C(=O)NC1CCS(=O)(=O)C1,0,0.076822676,22193 -205129,CC1CCCCN1C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.31035802,8360 -205157,C=Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.43061495,4910 -205162,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.10686979,20611 -205181,COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1,0,0.27748278,9758 -205183,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cccc(Br)c1,0,0.51351124,3287 -205193,Cc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1,0,0.38814327,5888 -205201,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2)CC1,0,0.32286042,7859 -205204,Cc1cccc(-c2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.09755505,21152 -205212,CCc1ccc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)nc1,0,0.073380046,22335 -205233,O=C(NCc1ccon1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.08709171,21742 -205261,COCC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.08335471,21928 -205279,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-n2cnnc2)c1,0,0.28065023,9628 -205298,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)nc(OC)n1,0,0.24567603,11304 -205320,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.17109959,16153 -205334,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3)cc1CC2,0,0.17647095,15770 -205354,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.2634455,10449 -205361,CC(C)Oc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.092008874,21470 -205365,COc1ccc(N2CCN(C(=O)c3ccc(N4CCCCS4(=O)=O)cc3)CC2)cc1,0,0.13679041,18556 -205369,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc(F)c1,0,0.2222413,12699 -205384,CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F,0,0.1867647,15005 -205385,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cccc(C)c2)c1,0,0.24284828,11458 -205388,COCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.13241331,18869 -205397,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.15227649,17468 -205409,O=C(c1ccco1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.45763007,4331 -205415,COc1cc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.28242832,9525 -205417,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1,0,0.25655693,10770 -205431,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1OC,0,0.07115049,22421 -205443,Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1=NCCS1,0,0.1385042,18448 -205466,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCCc1ccccc1,0,0.115352154,20053 -205478,Cc1cccc(C)c1NC(=O)CSc1nnc(C2CCCCC2)o1,0,0.11023484,20392 -205483,Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.22288387,12664 -205502,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)c1,0,0.3056954,8555 -205506,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.36047897,6600 -205511,CC(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.08817799,21691 -205517,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.24982852,11082 -205525,CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.28087765,9621 -205534,COc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1,0,0.14887686,17719 -205545,COc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cn2)cc1,0,0.28315377,9479 -205547,Cc1c(C(=O)NCCc2ccccc2)oc2ccccc12,0,0.35340098,6818 -205550,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.19661826,14299 -205568,COc1ccccc1C(=O)NCC(C)(C)CN=C1NS(=O)(=O)c2ccccc21,0,0.31062433,8345 -205569,Cn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O,0,0.10057906,20979 -205583,CCc1nc(SCC(=O)Nc2cc(C)ccc2OC)c2c(C)c(C)sc2n1,0,0.78070647,502 -205614,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccco1,0,0.5037945,3446 -205626,COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.037055667,23043 -205652,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)Nc1ccccc1,0,0.14545603,17946 -205664,CCC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.0998728,21022 -205671,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C(N)=O)CC1,0,0.119657785,19765 -205689,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.16282654,16755 -205691,Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.121457905,19639 -205693,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(C)o2)cc1,0,0.5479648,2761 -205694,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.10954676,20433 -205708,O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1cccnc1,0,0.12558544,19356 -205711,COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.17913367,15592 -205713,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)cc1,0,0.29782596,8877 -205717,CCN(C(=O)CSc1nnc(COc2cccc(C)c2)o1)c1nc(C)cs1,0,0.22967997,12252 -205719,O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1,0,0.310334,8363 -205727,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2)c1,0,0.20686667,13621 -205732,CCC(C)Sc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.09122496,21514 -205737,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.07427318,22292 -205756,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl,0,0.12593617,19327 -205763,O=C(NC1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.12045755,19698 -205784,O=C(O)CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)SC1=S,0,0.4218664,5092 -205786,COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c1,0,0.11860038,19838 -205793,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccccn2)cc1C,0,0.10304392,20843 -205818,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O,0,0.23633562,11844 -205830,CCN1C(=NCCCCO)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.2172911,12997 -205835,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1,0,0.57346195,2413 -205846,Cc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1C,0,0.18190499,15394 -205848,Cc1cc(C)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.16621496,16489 -205866,COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,0,0.08054288,22051 -205877,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl,0,0.203933,13828 -205908,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(C)CC3)cnn2-c2ccccc2)c1,0,0.22261527,12678 -205909,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccco1,0,0.292982,9083 -205911,Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)ccc2O)n[nH]1,0,0.4450889,4583 -205924,O=C(NCc1ccco1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.100546904,20981 -205928,Cn1ncc(Br)c1C(=O)NC1CCCCC1,0,0.16363145,16694 -205934,COc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1,0,0.23777756,11767 -205947,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.18779705,14937 -205948,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccco1,0,0.15827891,17083 -205952,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1,0,0.099539004,21037 -205953,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1)Nc1nccs1,0,0.09070268,21548 -205975,O=C(COc1ccccc1Cl)N1CCc2ccccc21,0,0.25802198,10709 -205992,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccccc2O)CC1,0,0.18929322,14823 -206036,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12931177,19089 -206049,CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccco2)cc1,0,0.15097235,17578 -206059,CC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1,0,0.13192207,18901 -206060,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1,0,0.18269038,15333 -206067,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.21996717,12833 -206069,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.1925727,14582 -206074,O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccco1,0,0.42046043,5132 -206099,COc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.12990701,19050 -206112,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Br)c1,0,0.22289598,12662 -206117,COc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC,0,0.07549092,22248 -206149,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.08455275,21862 -206151,CC1CN(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)N1CCOCC1,0,0.056079593,22807 -206154,COc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1,0,0.110529244,20368 -206170,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.8536922,160 -206189,CN(Cc1cnccn1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.27810553,9723 -206199,CCOc1ccc(N2CC(C(=O)N3CC(C)OC(C)C3)CC2=O)cc1,0,0.10757725,20562 -206212,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1,0,0.23893237,11698 -206214,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.096607246,21203 -206222,Cc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.5490404,2741 -206231,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)cc1C,0,0.15106325,17571 -206236,O=C(NCc1ccco1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.11096265,20337 -206244,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccn2)cc1,0,0.094733156,21322 -206245,O=C1COc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2N1,0,0.27700275,9773 -206270,COc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.16615252,16500 -206296,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1OC,0,0.100095764,21010 -206297,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.0698747,22463 -206307,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccco1,0,0.09612678,21230 -206312,O=C(CSc1nnc(-c2ccccc2)o1)N1CCCCC1,0,0.10777226,20551 -206317,O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,0,0.3232037,7845 -206318,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2,0,0.33351383,7475 -206323,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1,0,0.18760641,14951 -206331,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.6161615,1879 -206347,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.12994947,19045 -206355,C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1cccnc1,0,0.08444867,21871 -206357,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1,0,0.12514971,19384 -206375,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCc2ccc(F)cc2)cc1,0,0.41121015,5319 -206393,CCOc1ccccc1N1CC(C(=O)Nc2ccccc2CC)CC1=O,0,0.17652136,15765 -206398,COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1,0,0.28572416,9382 -206405,Cc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O,0,0.20405428,13811 -206431,COc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.12908927,19107 -206456,CCOCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.05955865,22744 -206481,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.091914445,21474 -206482,O=C(COc1ccc2c(c1)OCO2)Nc1nnc(Cc2ccccc2)s1,0,0.3050683,8585 -206498,COC(=O)c1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.06798989,22523 -206515,CCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.100612044,20978 -206522,CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.11025845,20389 -206536,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.14372574,18079 -206574,CCN1CCN(CC(=O)c2ccc(C)cc2)CC1,0,0.3862923,5938 -206575,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1,0,0.34880593,6963 -206578,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1,0,0.06680922,22562 -206609,CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc5c(c4)OCO5)C[C@@H]1[C@H]32,0,0.26771408,10231 -206649,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccc(F)cc1C,0,0.20735301,13585 -206689,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(OC)cc2OC)c1,0,0.0907706,21543 -206700,COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23631665,11845 -206710,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC,0,0.10207479,20896 -206712,Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.09734642,21164 -206713,O=C(Nc1ccc(F)c(F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.09188373,21477 -206718,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.26633075,10290 -206721,C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O,0,0.39396587,5772 -206731,Cc1ccc(-c2ccccc2NC(=O)CS(=O)CC(=O)Nc2ccc(C)c(Cl)c2)o1,1,0.517435,3207 -206761,Cc1ccn(CCC(=O)N2c3ccccc3CC2C)n1,0,0.15900253,17023 -206767,Cc1cccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)c1C,0,0.18163612,15414 -206796,COc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.09981167,21023 -206803,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)c1,0,0.10500178,20739 -206807,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)Cc1ccccc1,0,0.17547251,15839 -206821,COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1,0,0.5578933,2608 -206837,O=C(O)CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.14198934,18196 -206843,COc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.39940596,5636 -206845,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C)cn1,0,0.28953442,9223 -206885,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.33013672,7600 -206908,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.5360619,2928 -206915,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N,0,0.38401905,5993 -206922,COc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1,1,0.6777467,1234 -206927,O=C(C[C@H]1C(=O)N(c2ccc(F)c(F)c2)C[C@@H]1Cc1ccccc1)Nc1ccccc1,0,0.20560546,13720 -206929,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.26262534,10488 -206934,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC,0,0.09550079,21276 -206944,CC1CC(C)CN(CCCNC(=O)Cn2cccc2C(=O)c2ccccc2)C1,0,0.15787499,17113 -206968,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.19362874,14514 -206973,CCC(=O)N1c2ccc(S(=O)(=O)NC3CCCCC3)cc2CC1C,0,0.1506793,17592 -206987,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.046316653,22973 -207028,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.86375827,135 -207047,CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C,0,0.20149663,13992 -207048,CC1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)C1CCC1,0,0.17142548,16126 -207049,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.27613986,9816 -207052,CC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.30312556,8678 -207067,Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.23566583,11889 -207073,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.20169756,13981 -207078,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccco3)o2)C1,0,0.067203574,22546 -207082,CCC1CCCCN1C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.20335384,13872 -207083,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.15978284,16962 -207109,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c1C,0,0.32048684,7956 -207116,CCN(C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(Cl)c(C)c1)c1cccc(C)c1,1,0.7121132,976 -207121,CC1CN(C(=O)CCC(=O)N2CCOCC2)c2ccccc2O1,0,0.07682078,22194 -207158,O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3,0,0.48007336,3874 -207170,CCc1nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2nc1CC,0,0.5175892,3201 -207171,NC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1,0,0.6791292,1224 -207180,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.07363941,22319 -207216,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12,0,0.19469303,14435 -207221,CCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1,0,0.20952006,13463 -207223,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.3505566,6894 -207236,COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.09286134,21429 -207242,O=S(=O)(NCc1ccccc1Cl)c1ccc(-n2cccn2)cc1,0,0.31725758,8074 -207243,CCCN1CCN(CCCNC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.085887685,21800 -207249,O=C(NCc1ccccc1F)C1CCCN(S(=O)(=O)N2CCOCC2)C1,0,0.08450037,21868 -207302,COc1ccc(-n2cnc3cc(C(=O)N4CCOCC4)ccc32)cc1,0,0.16603172,16508 -207303,COc1cc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)cc(OC)c1OC,0,0.31561297,8140 -207304,COc1ccccc1N1CCN(C(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.13407981,18747 -207307,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2n1,0,0.41456908,5257 -207308,CC(C)OCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.076670095,22205 -207330,Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.1648277,16606 -207334,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.10647821,20643 -207348,O=C(CCC(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.26369828,10437 -207361,CCOCCCN1C(=O)C2C(C(=O)Nc3ccc(OCC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.2625487,10491 -207371,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCCc1ccc(Cl)cc1,0,0.136484,18577 -207376,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccc(F)cc1,0,0.17647561,15769 -207398,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.13012639,19025 -207403,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.2416859,11528 -207405,CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.14205033,18190 -207425,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)C1,0,0.115283705,20060 -207432,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1,0,0.42549863,5017 -207435,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCC1,0,0.23440357,11960 -207440,O=C(NCc1ccccn1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.090769365,21544 -207442,CC1CCN(Cc2c(C(=O)N/N=C/c3cccc(C(F)(F)F)c3)nnn2-c2nonc2N)CC1,0,0.5384307,2891 -207455,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c1,0,0.6345772,1666 -207460,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.12546363,19365 -207488,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2c(C)ccc(C)c2S3)CC1,0,0.5235393,3128 -207492,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cc(F)ccc1F,0,0.10954797,20432 -207497,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,0,0.1423028,18173 -207503,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.17209925,16072 -207507,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccccc1,0,0.12134287,19644 -207508,Cc1cc(C)n(C(C)CC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.16360323,16696 -207533,O=C(COc1ccccc1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.1366992,18563 -207543,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)cc2CC1C,0,0.32105887,7935 -207554,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1C,0,0.16463411,16620 -207555,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.19031645,14744 -207560,O=C(CCC(=O)n1ncc2ccccc21)NCc1ccccc1Cl,0,0.099138655,21060 -207606,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.13292766,18833 -207612,CCN1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.12763101,19223 -207616,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(Cl)c1,0,0.49467993,3598 -207639,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC(C)CC(C)C3)o2)cc1,0,0.13247657,18866 -207644,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)C1,0,0.0891633,21629 -207650,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2OC)cn1C,0,0.09342892,21394 -207662,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC,0,0.3026606,8698 -207686,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)cn1C,0,0.1657782,16528 -207692,CCCOc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.13116507,18963 -207693,CCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2)c1cccs1,0,0.19192955,14626 -207699,COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1OC,0,0.17763707,15696 -207700,CCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1,0,0.3321611,7525 -207734,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.18595362,15068 -207757,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.12119604,19654 -207774,Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12,0,0.24001887,11638 -207778,Cc1nn(CC(=O)NCCCN2CCCCC2C)c(=O)c2cccn12,0,0.06449181,22633 -207780,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1,0,0.1597474,16966 -207781,CCN1CCN(C(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)CC1,0,0.1278535,19209 -207807,CCCN(C(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3)c1cccc(C)c1,0,0.25356522,10902 -207814,CCCNc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)oc2ccccc12,0,0.6422321,1587 -207829,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)cc1,0,0.15495993,17299 -207869,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1,0,0.6436217,1570 -207880,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc(OC)c1,0,0.17161131,16112 -207897,COC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cn1C,0,0.07483743,22267 -207922,Cc1nn(C(C)C(=O)NC2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.08669795,21765 -207945,CCC(Sc1nc2ncccc2[nH]1)C(=O)NC1CCC(C)CC1,0,0.091239944,21512 -207951,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCC1,0,0.25309426,10930 -207965,O=S(=O)(O)c1ccc(N=NNc2ccc(Br)cc2)cc1,0,0.4132368,5284 -207973,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21230482,13300 -207978,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.70033985,1070 -207984,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.14537145,17951 -208002,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C,0,0.2213119,12744 -208003,CCc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.7137643,962 -208013,CCc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.16002907,16934 -208025,C/C(CC(=O)NCCc1ccccc1)=N\NC(=O)COc1ccc(Br)cc1,0,0.08524723,21832 -208030,CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(C)c1,0,0.31059483,8347 -208052,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.14222024,18180 -208062,CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.096123956,21231 -208070,CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.19028464,14748 -208079,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.17691627,15732 -208093,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c[nH]1,0,0.14920534,17696 -208100,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2)cc1,0,0.32451048,7792 -208111,CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1,0,0.14875555,17729 -208121,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1OC,0,0.31545457,8149 -208125,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4C)n(C)c3nc12,1,0.8649521,133 -208126,CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.22652252,12443 -208153,CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.063334964,22671 -208154,CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.4551962,4384 -208166,Cc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)c(C)c1,0,0.4119527,5309 -208176,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.121481605,19637 -208180,CCc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1,0,0.70256114,1054 -208206,COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.24768235,11179 -208207,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.11188496,20281 -208209,CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.12726714,19247 -208213,Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1,1,0.8901482,82 -208229,Cc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.10562969,20701 -208234,CCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.22820516,12340 -208258,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.13890535,18420 -208260,O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)o1,0,0.110073045,20405 -208291,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.30899557,8424 -208302,COC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c[nH]1,0,0.17512693,15859 -208306,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3cc(C(C)C)ccc3n2)cc1,0,0.80312717,367 -208326,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.1400356,18326 -208342,CCCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccccc21,0,0.6714359,1290 -208362,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.3250387,7767 -208370,O=C(Nc1ccc(C(=O)NCc2ccccc2Cl)cc1)C1=CSCCO1,0,0.19052571,14729 -208372,O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)C1=CSCCO1,0,0.26532435,10345 -208378,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2919234,9116 -208400,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1OC,0,0.28172782,9568 -208401,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccco1,0,0.25888848,10671 -208402,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,0,0.11259456,20231 -208428,CCCCC[C@H]1CN(Cc2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.16236828,16782 -208430,COc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1,0,0.45784166,4328 -208446,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.046441916,22969 -208447,COc1cccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.16105428,16866 -208450,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCOCC2)CC1,0,0.05771837,22774 -208454,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.17402996,15926 -208463,Cc1cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)ccc1Br,0,0.3144031,8190 -208475,Cc1ccc(C)c(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c1,0,0.4070375,5414 -208477,Cc1ccc(C)c(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.22294565,12654 -208497,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1,0,0.06686021,22559 -208519,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2)c1,0,0.27977234,9656 -208526,Cc1nn(CC(=O)NCCCN2CCCCC2)c(=O)c2cccn12,0,0.07200042,22389 -208541,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2C)c(OC)c1,0,0.264698,10390 -208544,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.27038202,10109 -208550,COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)on2)c1,0,0.19796482,14201 -208558,CCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C,0,0.30144998,8738 -208569,CC(CC(=O)Nc1ccc(-c2ccno2)cc1)n1cccn1,0,0.12859195,19155 -208609,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1,0,0.10243311,20872 -208613,CC(=O)c1ccc(OCCNS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.26132217,10554 -208629,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.2664222,10285 -208637,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.15583475,17244 -208644,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccn1,0,0.06819062,22514 -208655,Cc1ccc(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.5167984,3228 -208657,Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4cccnc4)c3nc12,0,0.9328524,28 -208669,CSc1ccccc1OCc1cc(C(=O)N2CCCC2c2nonc2C)no1,0,0.27067518,10090 -208672,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC(O)CC1,0,0.34004065,7261 -208674,CCn1ncc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c1C,1,0.76889646,574 -208676,Cc1csc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)n1,0,0.33607504,7386 -208679,CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)cc1,0,0.15429117,17341 -208682,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O,0,0.4043465,5490 -208689,Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)oc2ccccc12,0,0.5707596,2447 -208690,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2F)CC1,0,0.15645486,17203 -208692,COc1ccc(OC)c(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.076537944,22210 -208697,CCn1nc(C)cc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.12194871,19607 -208733,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1,0,0.32736424,7687 -208739,COc1ccc(CN2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)c(O)c1,0,0.68299896,1191 -208741,CCN1CCN(C(=O)c2cc(COc3ccc(C(C)=O)cc3OC)on2)CC1,0,0.17248532,16040 -208747,COc1ccc(CNC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.15036175,17617 -208755,COc1ccccc1NC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.49247262,3640 -208771,CC1CCCCN1C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.08152902,22005 -208788,CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N,0,0.5333934,2968 -208791,CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.17381375,15940 -208795,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1Cl,0,0.19082306,14707 -208800,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.260631,10592 -208801,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.32998145,7607 -208802,Cc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.50197625,3475 -208825,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1OC,0,0.22335999,12626 -208828,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1OC,0,0.1506197,17595 -208830,Cc1cc(C)cc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.18494277,15148 -208843,CCN(CC1CCCO1)C(=O)C1CCN(C2CCN(Cc3ccccc3C)CC2)CC1,0,0.13506421,18664 -208848,Cc1ccccc1-n1cc(CNC(=O)C2CCC(=O)N(C3CC3)C2)cn1,0,0.15422963,17350 -208853,COc1cccc(NC(=O)CCC2CCN(Cc3nccs3)CC2)c1,0,0.20343716,13869 -208863,O=C(Nc1ccnn1C1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccccc1,0,0.26511738,10360 -208865,O=C(NCc1cccc(F)c1F)C1CCC(=O)N(C2CC2)C1,0,0.12609917,19314 -208872,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1,0,0.3104133,8356 -208880,Cc1nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c2cc(-c3ccccc3)nn12,0,0.51489836,3266 -208900,O=C(NCC1CCCCC1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.15422374,17351 -208913,Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1015425,20925 -208916,COc1ccccc1C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.121954955,19606 -208947,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-],0,0.2467627,11241 -208961,COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.16829993,16356 -208987,O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.3999491,5621 -209014,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc1,0,0.0571611,22782 -209030,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2ccccc2F)o1,0,0.16475566,16610 -209034,COc1cc(OC)cc(-c2oc3cccnc3c2C#CCCO)c1,0,0.77490216,540 -209036,COC(=O)c1ccc2[nH]c(CO)c(-c3ccccc3)c2c1,0,0.65451866,1456 -209054,CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.20722094,13593 -209072,COc1cccc(CN2CCc3ccc(NC(=O)CCc4ccc(C)cc4)cc3C2)c1O,0,0.717546,930 -209089,O=S(=O)(NCC1CCCN(Cc2ccccc2)C1)c1cccc2cccnc12,0,0.30029488,8775 -209091,O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1,0,0.30051246,8765 -209092,Cc1ccc2oc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C)c2c1,0,0.20599481,13684 -209097,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.30481556,8598 -209123,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.15203293,17484 -209134,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cccs1,0,0.2432647,11437 -209143,CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3OC)SC2=S)CC1,0,0.71110314,983 -209153,Cc1noc(C)c1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.3942262,5766 -209154,CC(=O)c1ccc(OCc2cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)no2)cc1,0,0.1582119,17093 -209244,Cc1ccc(CN(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.1074134,20574 -209255,CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.23081096,12179 -209261,CSc1ccc(C(=O)C2CCCN(C(=O)CCn3cncn3)C2)cc1,0,0.08103584,22025 -209276,O=C(Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2O)CC1)c1cccnc1,0,0.28044012,9637 -209279,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2Cc3ccccc3C2=O)c1C,0,0.4016073,5569 -209295,COc1ccc(CCC(=O)N2CCCC(Nc3ccccc3)C2)cc1OC,0,0.15732835,17139 -209305,O=C(NCc1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15960164,16977 -209323,C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.2566313,10767 -209350,Cc1ccccc1N1CCN(C2CCCN(C(=O)Cc3c(C)noc3C)C2)CC1,0,0.22980544,12239 -209355,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,1,0.639468,1605 -209362,CN(Cc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)s2)C1,0,0.13284396,18844 -209385,COc1cccc(NC(=O)CCC2CCN(C(=O)Cc3cccc(F)c3)CC2)c1,0,0.20308469,13892 -209390,Cc1ccc(S(=O)(=O)CCC(=O)NC2CCCC2)cc1,0,0.12880611,19137 -209402,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.15878698,17043 -209404,CN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1,0,0.36714193,6413 -209405,COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)c4ccco4)c3)CC2)cc1,0,0.33909917,7293 -209407,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.042311255,23018 -209416,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.103744596,20801 -209419,CCCCc1nc2cc(C(=O)N3CCCC3)ccc2o1,0,0.12841775,19168 -209421,CCCCc1nc2cc(C(=O)NC(C)c3cnn(C)c3)ccc2o1,0,0.11453916,20108 -209441,CCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1,0,0.14875057,17730 -209445,COc1ccc(NC2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1,0,0.058471378,22760 -209465,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1Cl,0,0.1280604,19196 -209477,COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccco3)CC2)o1,0,0.48627537,3755 -209499,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2)CC1,0,0.42014784,5140 -209526,Cn1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cn1,0,0.1540193,17364 -209529,COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.27623594,9811 -209539,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)c1,0,0.13409843,18745 -209549,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.21458296,13164 -209559,O=C(C1CCOCC1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.14164525,18219 -209598,Cc1ccccc1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.12588027,19330 -209630,CCCN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.15639202,17206 -209643,CCC1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.21053988,13404 -209648,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.1949423,14415 -209672,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(Cl)cc1,0,0.24154727,11539 -209684,COc1ccc(C2=NOC(Cn3nc(C(=O)O)cc3-c3ccccc3)C2)cc1,0,0.3958153,5727 -209689,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.14549826,17942 -209690,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1OC,0,0.08899674,21639 -209698,O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1,0,0.42603022,5008 -209704,COC(CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)OC,0,0.11920659,19793 -209717,O=C(CNC(=O)c1ccco1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.20424522,13806 -209718,Cc1cccc(OCC(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1,0,0.24756186,11189 -209721,Cc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)c(Br)c1,0,0.23516797,11922 -209730,CCC1CCCCN1C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.24321726,11438 -209737,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccccc1,0,0.3068086,8515 -209738,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.18011598,15515 -209746,COc1ccc(-n2nc(C(=O)N(C)C3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.2689496,10168 -209751,CC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.42046976,5131 -209764,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.12277571,19540 -209782,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccccc1Cc1ccccc1,0,0.18919498,14830 -209805,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.08189883,21987 -209807,CCC(C)c1ccccc1N1CC(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.116368994,20002 -209823,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1,0,0.2949399,8998 -209825,CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.40050372,5608 -209826,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.12617671,19307 -209833,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.04206768,23019 -209841,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.31999773,7973 -209851,O=C(CCN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1,0,0.08339255,21926 -209861,COc1ccccc1CNC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.07409428,22299 -209868,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Cl)cc1,0,0.11971064,19754 -209873,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.27333215,9952 -209878,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.44239265,4651 -209882,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.203498,13865 -209904,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCCC1,0,0.6773879,1242 -209917,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1,0,0.117124386,19938 -209918,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,0,0.2637927,10431 -209923,CC(CCc1ccccc1)NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.10320636,20835 -209939,Cn1c(=O)c2sc3c(c2n(CC(=O)Nc2ccccc2)c1=O)COC(C)(C)C3,0,0.30989003,8386 -209943,COCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.17442879,15907 -209962,COc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.217855,12963 -209964,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1ccc(Cl)cc1O,0,0.14697778,17848 -209972,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)c(C)c1,0,0.17233056,16053 -209979,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.25581077,10801 -209989,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N(C)C4CCS(=O)(=O)C4)ccc23)cc1,0,0.22048849,12800 -209995,C=C(C)COc1cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2cc1Cl,0,0.22281943,12670 -210004,Cc1cc(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)c(C)c(=O)oc2c1,0,0.34165123,7202 -210013,O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1,0,0.53770036,2901 -210020,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(O)c(O)ccc12,0,0.2520568,10974 -210030,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2)cc1,0,0.088601336,21667 -210046,CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.11077027,20351 -210058,CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1,0,0.11075864,20353 -210089,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccncc1,0,0.045542106,22983 -210091,CC(C)n1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.14182621,18204 -210093,CCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.108179286,20523 -210099,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1,0,0.05535992,22823 -210102,Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1,0,0.46509603,4181 -210104,O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1,0,0.4535379,4417 -210111,O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOCC1,0,0.046945695,22962 -210130,Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1Br,0,0.22521316,12517 -210135,Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1243724,19429 -210144,Cc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.15458877,17321 -210159,Cc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.124317825,19433 -210171,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(Br)ccc1Cl,0,0.30054352,8764 -210201,COC(=O)c1sccc1NC(=O)c1ccnn1C,0,0.2218896,12716 -210209,Cc1cc(-c2nnc(SCC(=O)NC3CC3)n2C(C)C)cs1,0,0.10531569,20721 -210216,O=C(NNC(=O)c1cc(Br)ccc1Cl)c1csc(N2CCOCC2)n1,0,0.33444,7441 -210237,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.13311158,18818 -210260,CN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCCCC1,0,0.36910766,6354 -210269,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.30853727,8444 -210275,O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccco1,0,0.48587114,3761 -210284,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1,0,0.1301976,19020 -210291,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-],0,0.17926101,15579 -210292,CSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.17443034,15906 -210293,Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1,0,0.24037911,11615 -210294,O=C(NC(=S)NC1CCCC1)c1ccccc1,0,0.16784474,16376 -210301,NS(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.32342213,7832 -210332,O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09527134,21292 -210334,CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCO1,0,0.13071746,18986 -210339,CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nonc12,0,0.23854962,11716 -210352,CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.22052327,12799 -210355,O=C(Nc1cccnc1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.21395166,13203 -210363,Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccco2)c1,0,0.32455635,7789 -210364,O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.3714994,6283 -210367,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)Nc1ccccc1C(F)(F)F,0,0.1718874,16087 -210385,CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.6010532,2059 -210389,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.3180047,8049 -210395,O=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1,0,0.12438733,19426 -210417,O=C(NC(=S)N1CCOCC1)c1ccccc1Cl,0,0.08460067,21858 -210426,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.41375133,5274 -210446,CC(C)(C)c1ccccc1O,0,0.28507987,9409 -210476,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CC1,0,0.11892926,19812 -210491,CCN(Cc1ccncc1)C(=O)c1ccc(C)o1,0,0.13737649,18520 -210500,Cc1ccc(C(=O)NC(C)c2ccncc2)o1,0,0.1438583,18070 -210502,C=CCn1c(C)nnc1SCC(=O)NC1CC1,0,0.09544372,21280 -210525,CCOc1ccc(C)cc1S(=O)(=O)NC1CCCCCC1,0,0.24647282,11256 -210531,Cc1csc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)n1,0,0.19122301,14672 -210550,Cc1ccc(S(=O)(=O)NC(=O)c2ccc(F)cc2)c(C)c1,0,0.21150707,13346 -210551,ClCC(Br)CBr,0,0.22087127,12769 -210557,OC1CCCCC1,0,0.273814,9928 -210563,CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cn1,0,0.12558663,19355 -210567,CC(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.20323485,13882 -210588,CCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.17036949,16216 -210594,CCn1cc(S(=O)(=O)NCc2ccccc2Br)cn1,0,0.11051539,20371 -210623,Cc1cc(OCC(=O)N2CCCN(C)CC2)ccc1Cl,0,0.13484088,18685 -210629,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14278084,18143 -210651,O=S(=O)(Nc1ccon1)c1ccc(F)c(F)c1,0,0.10960743,20431 -210655,COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1,0,0.16517258,16577 -210663,CNC(=O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1OC,0,0.07295924,22350 -210691,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.14423572,18044 -210718,O=C(CCc1ccccn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.09338647,21399 -210721,COc1ccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)c(Cl)c1,0,0.37949046,6102 -210723,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccoc3C)cc2)n1,0,0.17402098,15927 -210729,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.28733778,9327 -210750,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.14458066,18014 -210751,CCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.04268965,23012 -210752,CCCCCN(C(=O)CCC(=O)OCc1cccc(C(F)(F)F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.3442221,7122 -210753,O=C(COC(=O)c1cncc(Br)c1)Nc1nnc(-c2ccccc2)o1,0,0.20585288,13699 -210762,CN(CCCN1CCOCC1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.2938384,9049 -210801,Cc1ccc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.109409355,20441 -210803,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1C,0,0.22016364,12819 -210805,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.13259442,18859 -210813,COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.2531242,10925 -210821,COc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.12824917,19183 -210828,O=C(Cc1ccsc1)NNC(=O)c1cccc(Cl)c1,0,0.10871384,20484 -210830,CCc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.10823568,20514 -210844,O=C(CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O)NCCc1ccccc1,0,0.07448717,22281 -210850,CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.5740302,2406 -210862,O=C(NNC(=S)NC1CCCCC1)c1ccccc1Br,0,0.20526001,13745 -210865,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1,0,0.18286921,15313 -210867,O=C(CCc1ccc(O)cc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.10701379,20598 -210875,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1,0,0.116579846,19989 -210882,CCCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21,0,0.18713091,14984 -210894,CC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C,0,0.08714232,21738 -210900,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.091936655,21473 -210936,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccncc2)c(OC)c1,0,0.106361076,20657 -210942,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/C)c2ccco2)cc1,0,0.15348016,17397 -210951,CC(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.107122645,20593 -210953,COc1ccc(/C(C)=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.41317785,5285 -210956,O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc2nc[nH]c2c1,0,0.5565461,2624 -210957,O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc2nc[nH]c2c1,0,0.68449664,1182 -210958,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.62912583,1728 -210982,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccccc1Cl,0,0.28349572,9469 -210994,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C)c1ccc(OCc2ccccc2)cc1,0,0.47165304,4032 -211003,CCc1c(O)nc(SCC(=O)Nc2ccccc2OC)n(-c2ccccc2C)c1=O,0,0.5166641,3232 -211040,CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.22454669,12553 -211053,O=C(CNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1,0,0.10800044,20536 -211055,COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.26624107,10295 -211056,CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.46071902,4260 -211058,CC(C)n1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(Cl)cc2)c2ccccc21,0,0.37853935,6125 -211078,Cc1cc(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.2910451,9152 -211088,COc1ccccc1CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.34524983,7089 -211101,COc1ccc(N2CCN(C(=O)COC(=O)c3ccco3)CC2)cc1,0,0.12442774,19424 -211130,COc1cc(OC)cc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c1,0,0.1251802,19381 -211136,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(C)c1=O,0,0.1237407,19479 -211158,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.12359741,19492 -211165,Cc1cnc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cn1,0,0.38731924,5911 -211169,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.21774462,12972 -211190,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccccc2)cc1,0,0.43369156,4849 -211213,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCOc2ccc(Cl)c(C)c2)cc1,0,0.21769038,12976 -211244,COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1,0,0.11296002,20208 -211264,COCc1ccc(CN2CCCC(C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1,0,0.69920367,1077 -211270,CC(C)(CO)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.13203911,18895 -211283,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1N1CCCC1,0,0.1204234,19702 -211284,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccnc1,0,0.13217172,18887 -211298,CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1,0,0.097577125,21150 -211301,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.24072579,11591 -211316,O=C(COC(=O)c1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20402883,13813 -211341,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cc(C)on2)CC1,0,0.20399563,13820 -211362,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)c1C,0,0.22339407,12624 -211375,O=C(c1n[nH]c2c1CCC2)N1CCCC(Nc2cccc(F)c2)C1,0,0.25888962,10670 -211382,O=C(CCN1CCCCO1)N1CCCC(Nc2cccc(F)c2)C1,0,0.05758383,22776 -211403,CCc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.17180796,16097 -211411,CCOC(=O)c1ccccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.13778329,18491 -211414,Cc1cc(C)c(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cc1C,0,0.28387052,9450 -211430,CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.0478502,22955 -211451,O=C(CC1C(=O)NCCN1CCCc1ccccc1)NCCc1ccccc1Cl,0,0.08971834,21606 -211459,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.08841571,21676 -211479,O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)N2CCOCC2)cs1,1,0.124698535,19409 -211488,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N(C)C)CCCCC3)CC2)cc1,0,0.21419348,13190 -211495,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccc([N+](=O)[O-])c2)o1,0,0.32219478,7898 -211505,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCCO2)c1C,0,0.14807406,17772 -211516,CC(=O)c1c(C)[nH]c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C,0,0.57480705,2398 -211518,O=C(COc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1,0,0.30943018,8403 -211520,COc1ccccc1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.07542667,22249 -211522,Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1,0,0.080337055,22066 -211536,O=C(OC1CCCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.12553099,19362 -211555,CCCn1ncc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.19864069,14161 -211577,Cc1cc(C)n(CCCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1,0,0.09175993,21484 -211582,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)no1,0,0.54009557,2873 -211592,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.15365016,17391 -211612,CC(Cc1ccccn1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.18856764,14881 -211615,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(C)o1,0,0.51076084,3325 -211644,CCn1nc(C)c(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1C,0,0.30868003,8437 -211657,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccco1,0,0.23217703,12101 -211659,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.06898301,22498 -211683,COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1C,0,0.42154682,5103 -211684,O=C(NCCC1=CCCCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.17649582,15767 -211685,COc1ccc(OC)c(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.08093277,22028 -211688,CC(C)c1ccc(NC2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)cc1,0,0.114514194,20116 -211690,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1C,0,0.24362604,11411 -211703,COc1cccc(CN2CC(C(=O)N(C)Cc3ccnc4ccccc34)CCC2=O)c1,0,0.16303316,16742 -211709,CC(=O)c1cccc(OCc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)no2)c1,0,0.41735065,5202 -211722,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(COC)o2)C1,0,0.1722127,16061 -211724,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.100005016,21012 -211761,Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1,0,0.8364197,222 -211780,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.060580865,22729 -211785,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.24003987,11635 -211793,Cc1noc(C)c1CSCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12162381,19626 -211795,CCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.08665188,21772 -211807,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.14311798,18124 -211830,COCCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09051711,21560 -211846,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.06326603,22676 -211850,COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1,0,0.10188167,20903 -211855,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.053324237,22870 -211865,COC(C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1)c1ccccc1,0,0.14160988,18220 -211890,COCC1CCN(C(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)C1,0,0.3578351,6675 -211901,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.111831084,20285 -211906,CCn1ncc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c1C,0,0.2090032,13494 -211912,COc1cccc(CN2CC(C(=O)N3CCCCCCC3)CCC2=O)c1,0,0.10073571,20970 -211936,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cncs3)C2)c1,0,0.13572209,18625 -211939,Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C,0,0.35217392,6848 -211970,COc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1,0,0.18910146,14836 -211981,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCn3cccn3)cc2)CC1,0,0.092373185,21454 -211988,Cc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19409469,14485 -211993,CN(C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1)C1CCCCC1,0,0.14332987,18109 -211999,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC(CO)CC1,0,0.43734643,4759 -212002,COc1cc(C(=O)NC(C)CCn2cccn2)ccc1OC1CCN(C(C)=O)CC1,0,0.05815571,22768 -212004,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.07359954,22321 -212036,COc1ccccc1CCNC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.34219065,7184 -212041,CC(=O)c1ccc(OCc2cc(C(=O)N3CCC[C@H]3CO)no2)cc1,0,0.18086371,15462 -212049,Cc1cccc(NC(=O)CCC2CCN(Cc3nccs3)CC2)c1,0,0.21549995,13109 -212052,CCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.07383242,22305 -212060,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC1CCOCC1,0,0.07351545,22327 -212066,COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1OC,0,0.28862205,9261 -212071,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.17448953,15899 -212074,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCC2=O)cc1,0,0.12988089,19052 -212087,O=C(c1cccc(OC2CCN(Cc3cccc(OCCO)c3)CC2)c1)N1CCCC1,0,0.17654419,15764 -212090,CCN(Cc1ccncc1)C(=O)c1cc(COc2c(C)cccc2C)on1,0,0.19398363,14494 -212095,COC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1,0,0.14141344,18233 -212107,CC(=O)c1ccc(OCc2cc(C(=O)NCCc3ccc(Cl)cc3)no2)cc1,0,0.49894497,3531 -212112,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.11348646,20167 -212113,Cc1ncoc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.2260877,12465 -212116,Cc1occc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.16677654,16453 -212118,CCN(CC)C(=O)C1CCCN(C(=O)c2cc(COc3cccc(OC)c3)on2)C1,0,0.093332194,21400 -212126,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.25309715,10929 -212138,COc1ccccc1CN1CC(C(=O)N(C)CCc2nc3ccc(F)cc3[nH]2)CCC1=O,0,0.17232056,16055 -212164,CC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.1562002,17224 -212174,CC(=O)c1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1,0,0.31119138,8319 -212179,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1C,0,0.16155076,16835 -212184,CCn1ccnc1CN(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.3731084,6252 -212187,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCn2cncn2)C1,0,0.071430854,22411 -212188,O=C(c1ccco1)N(Cc1ccc(Cl)cc1)Cc1ccco1,0,0.5368462,2918 -212221,O=C(C1CCOCC1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.12737928,19237 -212227,COc1ccc(O)c(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.28795344,9297 -212231,COc1ccccc1OCC(=O)N1CCCC(N(C)Cc2ccccc2)C1,0,0.08319817,21938 -212242,COc1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F,0,0.43023807,4916 -212249,COCc1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.17745829,15704 -212252,Cc1ccccc1CN1CCCC(C(=O)Nc2ccccc2Oc2cccnc2)C1,0,0.31919193,8004 -212260,O=C(CCN1CCCCC1=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.16764559,16393 -212263,Cc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1,0,0.13965358,18356 -212269,CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.22853416,12316 -212282,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)Cc3ccccc3)=C2)cc1,0,0.19223739,14610 -212283,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.2617078,10535 -212312,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccco1,0,0.31736296,8071 -212329,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.20888256,13501 -212340,CC(C)OC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.43397853,4837 -212343,O=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.21781024,12967 -212346,Cc1ccc(C(=O)NCc2ccco2)o1,0,0.13919267,18391 -212351,Cc1cccc(C(=O)NCC2CCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.12099587,19667 -212370,O=C(NCC1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1,0,0.18898007,14850 -212375,O=C(CCC(=O)Nc1ccc(Cl)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.28856078,9265 -212377,O=C(NC(Cc1ccc(O)cc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.08933439,21620 -212382,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1,0,0.08648891,21778 -212399,CCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.15888266,17039 -212409,O=C(Nc1ccnn1C1CCN(C2CCCC2)CC1)c1ccccc1Cl,0,0.18140598,15430 -212416,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1Br,0,0.09105727,21523 -212420,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.18349074,15270 -212439,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccco2)cc1,0,0.11476873,20089 -212444,COc1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)ccc1O,0,0.44961965,4480 -212459,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)cc2=O)cc1,0,0.10862697,20488 -212471,CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1)S(C)(=O)=O,0,0.17845231,15645 -212516,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1,0,0.2116622,13341 -212524,Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCN3CCOCC3)o2)c1,0,0.5483717,2753 -212530,C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.26183203,10529 -212543,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)no1,0,0.24623628,11272 -212549,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.1199583,19736 -212555,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)NC1CCCCC1,0,0.10799874,20537 -212593,CCn1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cn1,0,0.2508254,11043 -212620,CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.085481845,21819 -212621,CC(=O)c1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.10776516,20553 -212634,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.13288203,18840 -212672,O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(=S)oc2c1,0,0.48590592,3760 -212678,Cc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1,0,0.17708813,15721 -212687,O=C(NC1(c2ccccc2)CC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.26756066,10237 -212722,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCOc1cccnc1,0,0.07482431,22269 -212728,O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1CO,0,0.36646897,6435 -212732,COc1ccc(CCNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1OC,0,0.13399501,18756 -212733,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)no1,0,0.20553672,13724 -212736,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cccnc1,0,0.11648111,19994 -212742,COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccnc1,0,0.64710206,1532 -212743,O=C(N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cccnc1,0,0.38286516,6024 -212748,Cc1cc(C)c(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)o1,0,0.23591083,11870 -212759,O=C(Nc1nncs1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12,0,0.6375287,1629 -212768,CCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.25628263,10781 -212769,O=C(NC(=S)NCc1ccco1)c1ccc(Br)cc1,0,0.24527594,11327 -212774,CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1,0,0.4407536,4686 -212784,Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)cc1,0,0.18975236,14796 -212785,O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccccc1Br,0,0.09282457,21431 -212800,CC(Oc1ccccc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.18845844,14894 -212804,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)c2)cc1,0,0.18469562,15172 -212806,CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1,0,0.31829658,8035 -212811,Cc1ccc(OCCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.09395744,21367 -212816,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Cl,0,0.14653859,17884 -212830,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccs1,0,0.1479168,17782 -212842,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccccc2F)CC1,0,0.1609851,16875 -212844,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2[N+](=O)[O-])C3=O)cc1,0,0.6157987,1882 -212849,COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21,0,0.26478848,10383 -212852,O=C(CNC(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.10208237,20892 -212857,COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC,0,0.39738965,5697 -212865,O=S(=O)(NN1CCOCC1)c1cc(Cl)cc(Cl)c1O,0,0.394237,5765 -212878,O=C(NCc1ccco1)c1cc2cc(Br)ccc2o1,0,0.24697842,11231 -212888,COCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.37137708,6285 -212889,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1,0,0.22856864,12315 -212900,CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16373408,16684 -212907,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.32040343,7959 -212937,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)cc1OC,0,0.3911196,5829 -212947,O=C(COc1ccccc1Cl)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19512433,14405 -212965,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C3CC3)s2)C1=O,0,0.14964864,17662 -212974,CCCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccc(OC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14853668,17739 -212995,Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1,0,0.24731202,11216 -213001,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1,0,0.09352977,21387 -213004,CC(=O)NC(CC(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccccc1,0,0.22780064,12372 -213015,CCOc1ccc2oc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c(C)c2c1,0,0.6075701,1991 -213017,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)NC1CCCCC1C,0,0.1039726,20786 -213038,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)nc1,0,0.13376786,18785 -213054,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)c1,0,0.13159315,18925 -213070,Cc1cccnc1NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.093327425,21402 -213072,COc1cccc(CNC(=O)c2csc3c2CCCC3)c1,0,0.24268828,11464 -213111,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.58715755,2246 -213143,CCc1ccc(C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.18419538,15212 -213152,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccc(F)cc1,0,0.089743406,21605 -213187,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)C3c3ccccc3F)ccc2O1,0,0.122612044,19552 -213211,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1,0,0.53402925,2955 -213218,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccccc3)ccc2O1,0,0.105208606,20730 -213224,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)c1,0,0.6960586,1096 -213225,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)cc1,0,0.5837572,2284 -213226,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)cc1,0,0.68545085,1172 -213241,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.30249044,8705 -213256,O=C(NC1CCSc2ccccc21)c1ccccc1Cl,0,0.3026547,8699 -213258,COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.4551922,4385 -213279,CCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.12173914,19621 -213280,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)C1CCNCC1,0,0.15895173,17030 -213282,COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,0,0.31410983,8204 -213296,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N23)cc1,0,0.62545615,1768 -213309,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCc1c[nH]c2ccccc12,0,0.15350887,17396 -213314,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc(OC)c2)cc1,0,0.52805537,3046 -213347,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.17779174,15682 -213360,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](C(=O)O)c1ccccc1,0,0.13952132,18364 -213370,Cc1c(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.31736848,8070 -213379,COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1,0,0.37817407,6135 -213383,COc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1,0,0.21338639,13248 -213410,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.10404325,20784 -213416,COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.24830465,11151 -213423,Cc1c(CCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.054893117,22831 -213428,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.19039454,14737 -213434,CCC(C)[C@H](N)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1,0,0.16629355,16483 -213442,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.40776736,5397 -213470,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1,0,0.17140797,16128 -213474,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)NC)c1C,0,0.25375518,10896 -213494,Cc1cccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)c1,0,0.69933563,1076 -213511,Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1,0,0.04657184,22967 -213526,CCCc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.5934824,2163 -213568,CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.1808009,15467 -213578,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.56011105,2586 -213604,COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.4826725,3822 -213606,O=C1C(=O)N(CCCn2ccnc2)C(c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.14669383,17871 -213611,Cc1ccc(-c2c(C(=O)N/N=C/c3c[nH]c4ccccc34)nnn2-c2nonc2N)cc1,0,0.6578832,1421 -213615,COc1cccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1,0,0.15240824,17462 -213620,CCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21,0,0.6453414,1554 -213628,CC(C)Cn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccccc3nc21,0,0.7902045,450 -213631,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.26648322,10281 -213636,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CC2)C(=O)[C@]31C,0,0.17874776,15629 -213643,CN(Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N)c1ccccc1,0,0.5448793,2807 -213644,CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.554849,2648 -213653,CC(C)c1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.111800194,20289 -213657,Cc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.21454012,13167 -213668,CCOC(=O)C1CCCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)C1,0,0.10515482,20732 -213682,CN(C)Cc1c(C(=O)N/N=C/c2cccc(OCc3c(F)cccc3Cl)c2)nnn1-c1nonc1N,0,0.5374666,2905 -213690,O=C(c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)OCCO2,0,0.22501564,12530 -213691,CCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccc(C)cc3nc21,0,0.6890833,1150 -213693,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCCC1=O,0,0.08557585,21812 -213710,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.08332213,21930 -213715,COCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21,1,0.93396693,27 -213720,O=C(COc1ccc(F)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.12161907,19627 -213752,CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1OC,0,0.3159116,8129 -213775,COc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,0,0.40977603,5358 -213777,CCc1ccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)cc1,1,0.46505952,4183 -213795,Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-],0,0.28527236,9400 -213801,COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1OC,0,0.64717287,1530 -213819,CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.08336395,21927 -213827,CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccco2)c2ccccc21,0,0.38590467,5949 -213830,COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.93745184,22 -213843,COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br,0,0.7094983,995 -213860,COc1ccc(CCNC(=O)CCOc2ccc(C)cc2)cc1OC,0,0.14877057,17728 -213872,Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1,0,0.18855432,14884 -213881,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.13397372,18762 -213886,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2O)c1,0,0.62003314,1823 -213896,NC(=O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1,0,0.08453367,21865 -213904,Cc1c(OCC(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.25769123,10719 -213910,O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(F)cc1)c1ccco1,0,0.69441855,1110 -213912,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccccc1,0,0.0659484,22597 -213917,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.14323732,18119 -213920,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2)s1,0,0.1182356,19865 -213921,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)s1,0,0.19471769,14430 -213925,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.23023729,12219 -213933,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.17160317,16113 -213939,CCCOc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.31316194,8240 -213957,COCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07620134,22225 -213962,CCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.23686385,11815 -213992,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)s1,0,0.11937637,19784 -214001,O=C(CCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1,0,0.14518966,17966 -214004,CCOc1cccc(-c2c(C(=O)N/N=C/c3c(F)cccc3Cl)nnn2-c2nonc2N)c1,0,0.4437076,4619 -214007,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)c1,0,0.37833974,6127 -214013,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1,0,0.24129894,11557 -214014,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccco3)c2)cc1,0,0.07938514,22093 -214018,CCC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)C1CCS(=O)(=O)C1,0,0.19616176,14328 -214025,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3F)n2N)n[nH]1,0,0.10998265,20410 -214028,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2N)n[nH]1,0,0.11399892,20146 -214039,CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.26795903,10223 -214040,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCCC4C(=O)O)C(=O)N23)c1,0,0.30663398,8518 -214048,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCC(C(=O)O)CC1,0,0.05468862,22837 -214064,CC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.29151848,9131 -214081,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1,0,0.23809643,11742 -214105,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCCc1ccccc1,0,0.08222048,21970 -214153,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1,0,0.1881748,14913 -214166,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)s1,0,0.43385595,4841 -214168,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(C)cc3C)CC2)s1,0,0.36425823,6485 -214191,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1ccc(C)cc1,0,0.11724424,19929 -214202,O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O,0,0.24136262,11552 -214204,O=C(NCCN1CCOCC1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1,0,0.110962205,20338 -214211,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cccnc2)c1,0,0.25288653,10938 -214242,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccccc32)O1,0,0.3123409,8267 -214258,CC(C)(C)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.35718006,6697 -214262,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.18021545,15504 -214275,O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.4568254,4347 -214284,COc1ccc(NS(=O)(=O)c2ccc(C(=O)OC(C)C(=O)N3CCOCC3)cc2)cc1,0,0.08444651,21872 -214289,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1OC,0,0.12437073,19430 -214291,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.104334176,20766 -214304,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccccc1N1CCCC1,0,0.22009346,12827 -214310,COc1ccccc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.2986953,8848 -214345,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1,0,0.06774319,22533 -214370,CCOc1ccccc1NC(=S)NC(=O)c1ccco1,0,0.26378846,10432 -214392,COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.22668983,12435 -214418,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F,0,0.14030884,18309 -214419,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.2939113,9042 -214426,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.35079455,6881 -214441,CC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.24917713,11118 -214442,Cc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1,0,0.81127554,329 -214450,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.4808296,3858 -214455,Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1,0,0.30919942,8414 -214457,O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.09923159,21058 -214464,COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)ccc1O,0,0.49911037,3526 -214474,O=C1/C(=C/c2ccccc2)SC(=S)N1CCCC(=O)N1CCCCC1CCO,0,0.57654613,2374 -214488,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.10430293,20770 -214501,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)CC1,0,0.10098971,20956 -214504,O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1108719,20343 -214522,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.11261782,20226 -214527,Cc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1,1,0.8345412,232 -214534,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(C(C)C)cc2)cc1,0,0.117432244,19917 -214537,COc1ccc(NC(=O)CSc2nnnn2C2CC3C=CC2C3)cc1,0,0.18502091,15141 -214541,Cn1cc(C(=O)NS(=O)(=O)Nc2ccc(Br)cc2)c2ccccc21,0,0.25818372,10701 -214543,Cc1cc(OC(C)C(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.224522,12556 -214554,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2oc1=O,1,0.20566177,13714 -214578,CCCOc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.16852134,16344 -214581,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.15119404,17559 -214583,COc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.24113804,11564 -214584,O=C(CSc1nc2sccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.22651109,12445 -214604,Cc1nc(NC(=O)c2c(-c3ccccc3)noc2C)sc1C(=O)N(C)C,0,0.49871218,3535 -214610,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.11061049,20366 -214620,CSCC[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.11008087,20404 -214634,CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1,0,0.15262844,17447 -214642,COc1ccccc1N1C(=NC(=O)CCc2ccccc2)SC2CS(=O)(=O)CC21,0,0.19635205,14312 -214655,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.2881498,9283 -214661,CC1Cc2ccccc2N1C(=O)CSc1nnc(N)s1,0,0.11543841,20049 -214669,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.06314185,22686 -214673,CC(Sc1nnc(N)s1)C(=O)Nc1nccs1,0,0.20350054,13864 -214678,Cc1coc(C)c1C(=O)Nc1ccc2ccccc2c1,0,0.5722369,2429 -214692,COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.53016824,3015 -214693,CCCCN(C(=O)NCCCCCCNC(=O)N(CCCC)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1,0,0.2581602,10702 -214694,Cc1ccccc1OCC(=O)Nc1nnc(C2CCCC2)s1,0,0.17700797,15726 -214703,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.17490289,15870 -214713,CCCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.237111,11803 -214721,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc(CCO)cc4)ccc23)cc1,0,0.5939098,2155 -214728,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.2724469,9995 -214750,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.08877091,21655 -214756,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC(C)(C)N1,0,0.07948176,22089 -214758,O=C(Nc1cccc(-n2cnnn2)c1)c1ccoc1COc1ccc(Cl)cc1,0,0.4822634,3831 -214770,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC,0,0.16371487,16686 -214775,Cn1nccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.23298319,12060 -214800,Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCC2)n1,0,0.12730226,19244 -214803,CCOc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)c2ccco2)c1,0,0.5456077,2802 -214804,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1,0,0.10172274,20914 -214811,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1,0,0.6537544,1462 -214825,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2OC)N(C)C)cc1,0,0.2931952,9071 -214827,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.46787053,4122 -214847,O=C(COc1ccc2ccc(=O)oc2c1)NCC(O)c1ccccc1,0,0.15501387,17296 -214854,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCCN1CCOCC1,0,0.3085405,8443 -214859,Cc1cc(OCC(=O)NCc2ccncc2)c2c(C)cc(=O)oc2c1,0,0.16743423,16407 -214863,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.1566488,17195 -214881,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.114121825,20134 -214893,CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccc(C)cc1,0,0.11111839,20330 -214899,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.07323569,22340 -214900,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)nc1,0,0.14353536,18094 -214908,Cc1cc(C(=O)NCc2csc(-c3ccccc3)n2)no1,0,0.21949024,12858 -214912,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.21955773,12851 -214926,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1F,0,0.13147415,18939 -214934,Cc1ccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)c([N+](=O)[O-])c1,0,0.39446643,5761 -214946,Cc1nn(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.21060982,13400 -214957,CCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.16289645,16751 -214962,O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCCC1,0,0.1363013,18586 -214963,COc1ccccc1OCC(=O)Nc1nnc(C2CCCC2)s1,0,0.1451996,17965 -214964,Nc1c(/C=C2\C=Nc3ccccc32)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.49213845,3644 -214986,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)cc2)cc1,0,0.55639136,2627 -215017,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.0804463,22060 -215030,CC(=O)Nc1ccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.13653457,18574 -215053,O=C(NCc1ccncc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.15582582,17246 -215055,O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cc(Cl)ccc2Cl)nc1,0,0.56169504,2565 -215060,COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)cc(OC)c1OC,0,0.48406455,3798 -215083,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.07109703,22423 -215084,COc1cc(C(=O)N=c2sccn2C)c([N+](=O)[O-])cc1OC,0,0.36344433,6509 -215088,CC(NC(=O)CNC(=O)Cc1cccc2ccccc12)c1ccc(S(N)(=O)=O)cc1,0,0.10719295,20590 -215097,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1Cl,0,0.24224195,11496 -215100,COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1,0,0.15191884,17500 -215101,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.18517013,15132 -215116,COc1cccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1,0,0.21112093,13363 -215121,COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1,0,0.32065043,7949 -215131,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(Br)cc1,0,0.23344211,12023 -215137,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Cl,0,0.528016,3047 -215146,CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.26731396,10250 -215151,COc1ccc(CCNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1OC,0,0.3375755,7339 -215153,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1SC,0,0.045283232,22984 -215175,CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N=c2sccn2C)c1,0,0.24447168,11364 -215187,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1=NN(c2ccccc2)C(=O)CC1,0,0.3208431,7940 -215193,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.24217142,11503 -215199,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1Cl,0,0.515984,3249 -215205,COc1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.09796431,21131 -215211,CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.27521327,9862 -215222,Cn1cnnc1SCC(=O)NC1CCCC1,0,0.0943939,21349 -215224,Cc1csc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c12,0,0.31207168,8280 -215225,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.2826828,9509 -215227,O=C(Cc1ccc(F)cc1)OCN1C(=O)c2ccccc2C1=O,0,0.235238,11917 -215234,CN(C)c1ccc(C(=O)N=c2sccn2C)cc1[N+](=O)[O-],0,0.32695675,7697 -215257,Cc1noc(C)c1COc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.20291543,13901 -215302,CC(NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1,0,0.08503749,21844 -215306,Cn1ccsc1=NC(=O)c1ccccc1OC(F)F,0,0.24591482,11291 -215307,O=C(Cc1ccccc1[N+](=O)[O-])OCN1C(=O)c2ccccc2C1=O,0,0.22920012,12282 -215322,Cc1ccc(C(=O)CCC(=O)NC2CCCC(C)C2C)cc1,0,0.39845356,5668 -215340,CCc1cc(C(=O)N2CCCc3ccccc32)sc1C,0,0.394534,5759 -215355,COCCN(C(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.036870923,23047 -215379,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1-c1nc2ccccc2s1,0,0.7160481,940 -215381,CC(OC(=O)CCC(=O)c1ccc(F)cc1)C(=O)NC1CCCCC1C,0,0.17045903,16208 -215387,COc1ccccc1-n1nnnc1SCC(=O)N1CCCC1=O,0,0.08994254,21591 -215397,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCC1CCC(C(=O)O)CC1,0,0.17043066,16213 -215400,COc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.5317954,2993 -215404,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.13629295,18587 -215414,CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.27540505,9852 -215416,CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1,0,0.43956172,4713 -215422,COc1cccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1,0,0.33006293,7603 -215433,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCNC(=O)c2ccco2)c1,0,0.10074309,20969 -215444,CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2,0,0.11115125,20329 -215465,COc1ccccc1CC(=O)N(Cc1ccccc1)c1cccc(C)c1,0,0.4952907,3591 -215469,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1)C1CC1,0,0.17256205,16027 -215477,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.16451223,16630 -215492,Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Cl)cc12,0,0.6195953,1832 -215503,COc1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1OC,0,0.52753437,3061 -215511,C/C(=N\NC(=O)c1ccccc1O)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.18532817,15115 -215518,Cc1ccc(OCC(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.2774433,9760 -215520,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCc3c[nH]c4ccccc34)c12,0,0.29740253,8890 -215526,CCCCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.19562447,14370 -215572,COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.4357885,4798 -215576,Cc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.09816678,21114 -215578,Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1,0,0.28092086,9617 -215620,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.13883914,18424 -215641,Cc1cc(OC(C)C(=O)NCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.17276752,16012 -215642,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC(O)c3ccccc3)c12,0,0.25758648,10726 -215654,Cn1c(CNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,0,0.11829122,19856 -215667,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)c12,0,0.15380308,17378 -215668,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O,0,0.5812458,2312 -215682,CC(=O)NC(CC(=O)Oc1ccc(C)cc1Br)c1ccccc1,0,0.19895487,14138 -215702,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccccc1Cl,0,0.2224431,12687 -215719,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCCn1ccnc1,0,0.18967123,14804 -215727,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCn1ccnc1,0,0.19577603,14361 -215742,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(F)c(F)c1,0,0.0642126,22644 -215743,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccccn1,0,0.42543623,5021 -215747,Cc1c(C)c2c(OCC(=O)N3CCC(C(=O)O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.076519914,22211 -215748,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.47092226,4049 -215762,COc1ccccc1CCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.09861035,21094 -215766,CC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.2845858,9424 -215771,COCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O,0,0.48159164,3845 -215778,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCC1,0,0.50906694,3352 -215785,COc1cc(C(=O)OCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.50144297,3486 -215795,CCC1CSC(=Nc2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.23079078,12182 -215800,Cc1ccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.20172568,13979 -215805,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(O)c3ccccc3)c12,0,0.19170126,14635 -215811,Cc1cc(OC(C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.29517063,8982 -215814,Cc1c(OCC(=O)NCC2CCC(C(=O)NCCCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.15410036,17359 -215823,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3)c(C)nc21,0,0.35534856,6761 -215857,CN(C)c1ccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.26591244,10310 -215858,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc2ccccc2c1,0,0.30980366,8391 -215874,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccccc1,0,0.3036754,8651 -215881,COCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.18916899,14833 -215884,N#Cc1ccc(COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.2360054,11868 -215888,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.2705704,10099 -215904,COc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.13244772,18867 -215909,O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)NCCCn1ccnc1,0,0.38949916,5866 -215913,CN(C)c1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.24385154,11398 -215921,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1,0,0.10491129,20748 -215922,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc12,0,0.12225498,19582 -215924,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21276566,13277 -215959,CC(NC(=O)c1ccccc1OC(F)F)c1ccc(-n2ccnc2)cc1,0,0.24934453,11109 -215970,CC1CC(C)CN(C(=O)c2ccc3nc[nH]c3c2)C1,0,0.14332378,18110 -215976,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,0,0.08241724,21964 -215983,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.23897964,11695 -215994,O=C1CN(C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.08922999,21623 -216000,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.16983262,16252 -216012,COc1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1,0,0.62188256,1807 -216030,COc1ccc(CCN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OC,0,0.44843403,4509 -216037,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.19024482,14752 -216051,CCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)CCCC3,0,0.16943946,16283 -216077,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1cccnc1,0,0.44220534,4656 -216078,COc1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.16343562,16709 -216081,COc1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1OC,0,0.5510794,2709 -216101,Cc1cc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.18345971,15272 -216102,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.06686706,22558 -216106,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.17154494,16118 -216108,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.1119932,20275 -216110,Cc1cc(OCC(=O)NCCc2c[nH]c3ccccc23)c2c(C)cc(=O)oc2c1,0,0.28863582,9260 -216113,CCCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)ccc12,0,0.0939246,21368 -216115,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.17204818,16076 -216139,COc1ccccc1CNC(=O)CNC(=O)c1ccc(Br)o1,0,0.13840525,18451 -216141,NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.46035787,4266 -216156,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1,0,0.47617543,3946 -216160,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.10895049,20472 -216180,CC(Sc1ncn[nH]1)C(=O)NCc1ccccc1,0,0.12935236,19087 -216185,C=C(C)CN(CC)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.09414689,21359 -216207,CSCC[C@H](NC(=O)c1ccco1)c1nnc2ccccn12,0,0.10762915,20561 -216211,O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1,0,0.15559939,17263 -216216,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)nc1,0,0.29799077,8870 -216217,O=C(Nc1cccc(-n2cnnn2)c1)c1cnccc1Cl,0,0.18474561,15169 -216221,COc1ccc(C)cc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.12060358,19686 -216224,CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1,0,0.20189613,13970 -216256,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2oc1=O,0,0.39329374,5786 -216271,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCN1CCOCC1,0,0.19528326,14396 -216274,Cc1cc(OCC(=O)N2CCC(C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.05741002,22779 -216282,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,0,0.35071483,6887 -216289,CCc1c(C(=O)Nc2ccccc2C(N)=O)csc1C,0,0.3341244,7452 -216295,CCc1sc(C(=O)NC(C)C2CCCO2)cc1Br,0,0.15302609,17417 -216311,Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1C,0,0.34048873,7240 -216320,CCOc1ccc(NC(=O)Nc2ccon2)cc1,0,0.3054712,8565 -216321,O=C(Nc1ccccc1F)NC1CCCCCCC1,0,0.1388209,18425 -216330,O=C(NCc1ccccn1)Nc1ccc(F)c(Cl)c1,0,0.16868159,16339 -216335,C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(O)c1,0,0.57712793,2366 -216339,C/C(=N\NC(=O)c1ccccc1N)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.51609415,3246 -216346,Cc1ccc(NC(=O)Nn2cnnc2)cc1Cl,0,0.1522418,17472 -216350,COc1ccc(NC(=O)N2CCCc3ccccc32)c(OC)c1,0,0.30159822,8734 -216354,O=C(Nc1ccccc1Cl)Nn1cnnc1,0,0.12847771,19163 -216368,CCOc1ccc(CC(=O)N/N=C/c2sccc2C)cc1,0,0.44859374,4505 -216383,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.24084345,11583 -216385,Cc1c(Cl)cccc1NC(=O)Nn1cnnc1,0,0.10300046,20845 -216387,C/C(=N/NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccncc1,0,0.2520646,10972 -216395,C/C(=N/NC(=O)c1ccc(Br)s1)c1ccncc1,0,0.28528225,9397 -216419,COc1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.37005806,6320 -216463,CCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.31223717,8271 -216472,O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccccc1,0,0.27258924,9984 -216474,Cc1ccc([N+](=O)[O-])cc1NC(=S)NCCc1ccccc1,0,0.36600623,6445 -216485,O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cc(O)cc(O)c1,0,0.881153,97 -216493,COc1cc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)ccc1O,0,0.8371264,215 -216501,COc1ccc(/C=N\NC(=O)c2ccccc2Cl)cc1COc1c(F)c(F)c(F)c(F)c1F,1,0.7003127,1071 -216520,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1cccnc1,0,0.20685683,13623 -216536,C/C(=N\NC(=O)Cc1c(F)cccc1Cl)c1cccnc1,0,0.19751868,14229 -216541,COc1ccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c(OC)c1,0,0.5974682,2119 -216563,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(OC(F)F)c1,0,0.32138824,7924 -216572,O=C(NN1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.2538399,10892 -216577,CC(C)(C)OC(=O)NN=C(c1ccc(O)cc1)c1ccc(O)cc1,0,0.50912464,3351 -216585,CCC(C)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.17869012,15631 -216587,CC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,0,0.119005956,19806 -216600,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCCC1,0,0.17705578,15723 -216611,O=C(NCc1cccnc1)Nc1ccc(Br)cc1Cl,0,0.24996912,11081 -216612,COc1ccccc1NC(=O)/C(C#N)=C/c1ccncc1,0,0.47416335,3985 -216620,COc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1,0,0.23049192,12196 -216630,Cc1cc(C(=O)Nc2ccccc2[N+](=O)[O-])cs1,0,0.21426031,13186 -216637,CC(NC(=O)c1ccco1)c1ccc2c(c1)OCO2,0,0.15648794,17202 -216647,O=C(Nc1ccccn1)c1ccc(Cl)s1,0,0.3111077,8324 -216655,COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1,0,0.6038589,2026 -216662,COc1ccc(NC(=O)NC2CCCCCCC2)cc1OC,0,0.13586003,18615 -216673,COc1ccc(CNC(=O)c2cc3cccc(OC)c3oc2=N)cc1,0,0.5278865,3051 -216685,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2C)c(OC)c1,0,0.2098025,13441 -216694,CC(C)c1cc(C(=O)N/N=C/c2ccoc2)c(O)c(C(C)C)c1,0,0.6328253,1683 -216696,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1,0,0.43844157,4737 -216702,CC(C)c1ccc(NC(=O)Nc2cnccn2)cc1,1,0.3238967,7815 -216709,COc1ccc(Cl)cc1NC(=O)NCc1ccccn1,0,0.21856964,12916 -216725,O=C(Nc1ccccc1)Nc1cnccn1,0,0.18852401,14885 -216726,O=C(NCc1ccccn1)Nc1cc(Cl)cc(Cl)c1,0,0.2976729,8882 -216766,COc1ccc(CNC(=O)c2ccc(Br)s2)cc1OC,0,0.26310062,10468 -216768,CCNS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.18467261,15175 -216771,CS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.10218974,20886 -216772,COc1cccc2cc(C(=O)NCc3ccccc3Br)c(=O)oc12,0,0.33940512,7275 -216781,COc1ccc(NC(=O)NCCCCc2ccccc2)cc1OC,0,0.13598783,18610 -216783,CCc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.13284549,18843 -216784,CCc1ccc(NC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.24880052,11132 -216798,CN1CCN(NC(=O)Nc2ccc(Br)cc2)CC1,0,0.20718096,13599 -216802,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccccc2OC)c(OC)c1,0,0.17395172,15934 -216810,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)CCC2,0,0.37383395,6229 -216853,Cc1ccc(C)c(NC(=S)N2CCCC2)c1,0,0.16897641,16314 -216861,COc1cc(NC(=S)N2CCCC2)cc(OC)c1,0,0.15873703,17048 -216862,Cc1ccccc1NC(=S)Nn1cnnc1,0,0.13707589,18534 -216881,COc1ccc(OC)c(NC(=O)NNS(=O)(=O)c2ccc(C)cc2C)c1,0,0.24829274,11152 -216889,Cc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.1631743,16727 -216897,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCCCC1,0,0.13051891,18999 -216912,S=C(NCCc1ccc(Cl)cc1)NCc1ccccc1,0,0.3990328,5650 -216922,O=C(N/N=C\c1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1,0,0.81646085,302 -216929,COc1ccccc1CNC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12,0,0.7051065,1029 -216931,C/C(=N\NC(=O)c1ccccc1F)c1cccc(NC(=O)c2ccccc2)c1,0,0.38381132,5997 -216944,O=C(Nc1ccccc1Cl)NC1CCCCCCC1,0,0.19281569,14567 -216945,CCc1ccccc1NC(=O)NC1CCCCCCC1,0,0.15253447,17454 -216966,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.21551016,13107 -216972,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15094377,17581 -216973,S=C(Nc1ccc(Cl)cc1Cl)N1CCCC1,0,0.25585732,10798 -216979,S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.44422132,4607 -216988,COc1ccc(NC(=O)NC(C)c2ccccc2)cc1,0,0.26640707,10286 -217005,CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.20671298,13633 -217089,COC(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.1982778,14182 -217108,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C,0,0.21213314,13312 -217120,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.19328801,14536 -217129,CN(C(=S)NC(=O)c1ccccc1)C1CCCCC1,0,0.20899284,13496 -217139,CC1CCc2c(sc(NC(=O)c3c([N+](=O)[O-])cnn3C)c2C(N)=O)C1,0,0.57112354,2445 -217142,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(O)c1,1,0.47003186,4068 -217171,COc1ccccc1NC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.25021952,11067 -217179,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC,0,0.6017268,2048 -217182,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,0,0.20520672,13751 -217183,CC1CCCCN1C(=O)c1c(Cl)cnn1C,0,0.17510094,15860 -217190,Cn1ncc([N+](=O)[O-])c1C(=O)N1CCCCCC1,0,0.10912012,20456 -217203,CC(NC(=S)NC1CCC(C(C)(C)C)CC1)c1ccccc1,0,0.3530368,6825 -217210,O=C(NNC(=O)c1ccc2ccccc2c1O)NC1CCCCC1,0,0.2807543,9625 -217221,CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.4587393,4304 -217224,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.03526091,23057 -217251,COc1cccc(NC(=O)NNS(=O)(=O)c2ccc(OC)cc2OC)c1,0,0.20142905,13996 -217255,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccccc2)cc1,0,0.82799304,253 -217292,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1,0,0.25454792,10859 -217294,CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.36396658,6494 -217312,CNC(C)C#Cc1c(-c2cc(OC)c(OC)c(OC)c2)noc1C,0,0.6128498,1920 -217327,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.20685947,13622 -217329,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.08816934,21692 -217336,COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1F,0,0.063962825,22651 -217350,COC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)N=C1C,0,0.72557217,879 -217356,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCCCC2C)C(=O)[C@]31C,0,0.26864564,10188 -217357,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1,0,0.04279518,23008 -217399,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2=O)cc1,0,0.105204724,20731 -217410,Nc1nonc1-n1nnc(C(=O)N/N=C/C2CCCCC2)c1-c1ccccc1,0,0.4482387,4513 -217411,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CN1CCOCC1,0,0.4440072,4612 -217412,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccc(CC(C)C)cc1,0,0.28886878,9250 -217414,Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.21886668,12899 -217424,Cc1c(C)c2ccc(OCC(=O)NCCc3c[nH]c4ccccc34)c(C)c2oc1=O,0,0.2203857,12806 -217433,COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.5206283,3167 -217454,CCCc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.24417897,11386 -217472,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1,0,0.337387,7348 -217478,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Br)cc1)c1cc2ccccc2o1,0,0.58186895,2303 -217489,Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.14698589,17845 -217508,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Br,1,0.40981242,5357 -217509,CCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12,0,0.4211809,5110 -217516,O=C(O)CC(NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1)c1ccccc1,0,0.072301015,22374 -217524,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@@H]4C(=O)O)C(=O)N23)cc1,0,0.27528524,9859 -217533,NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1,0,0.058499895,22759 -217537,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCCC32)C1=O,0,0.2867282,9340 -217559,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC,0,0.13862652,18437 -217569,COCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.083684884,21908 -217573,Cc1ccc2c(Cl)c(C(=O)NCC(c3ccco3)N3CCCC3)sc2c1,0,0.6809099,1208 -217584,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,0,0.13014026,19024 -217586,COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC,0,0.55406725,2662 -217612,Cc1c(C)c2ccc(OC(C)C(=O)NCCCn3ccnc3)c(C)c2oc1=O,0,0.26037958,10600 -217617,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.17255606,16028 -217625,COc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(OC)c1,0,0.2195767,12849 -217632,Cc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.09139452,21503 -217639,Cc1cc(C)cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.15803698,17105 -217657,O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.40138078,5574 -217659,COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CC2,0,0.30234292,8708 -217664,O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.19084415,14701 -217667,CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OCC,0,0.12997936,19040 -217668,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Cl)c1,0,0.11969025,19760 -217676,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCCN1CCCC1=O,0,0.25948033,10642 -217679,CCCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,1,0.7650985,614 -217680,CCCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.14048599,18295 -217714,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.030093964,23083 -217721,CCOc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.5051359,3426 -217722,CCc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.11157733,20302 -217759,C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.22075777,12780 -217761,Cc1ccc2c(C)c(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)oc2c1,0,0.4432551,4633 -217778,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.08743034,21724 -217779,CCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.17700925,15725 -217781,COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.22623895,12453 -217807,O=C(Nc1sc2c(c1C(=O)O)CCCC2)C(=O)N1CCOCC1,0,0.07660729,22207 -217824,CCN(C(=O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.45465615,4395 -217846,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.10943025,20439 -217857,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCCCC1,0,0.06422089,22642 -217878,CCn1c(O)c2ccc(C(=O)N=NC(=O)c3ccccc3)cc2c1O,0,0.53043705,3010 -217889,O=C1CCC(C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.11931587,19789 -217904,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,0,0.12428328,19436 -217905,CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.10061808,20977 -217912,CCc1[nH]nc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1C,0,0.2605031,10598 -217927,NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.3035418,8661 -217939,O=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3CCCCC3CCO)c2)CC1,0,0.09135871,21506 -217941,COCC1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.3889677,5874 -217952,CC(=O)c1ccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1,0,0.191796,14632 -217983,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1ccccn1,0,0.051014617,22908 -217984,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)C1CCCCC1,0,0.075049646,22260 -217985,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4cc(C)c(C)o4)CC3)cc2)n1,0,0.504943,3427 -217995,CC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1,0,0.07749979,22166 -218001,CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.19186066,14628 -218002,CCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccccc2)cc1,0,0.1160323,20023 -218032,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.12101664,19664 -218042,CC1CC(C)CN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1,0,0.22078384,12778 -218052,Cc1nnc(SCC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.071873434,22393 -218054,Cc1cc(C)c(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)o1,0,0.08552574,21816 -218070,COCCCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.08512286,21839 -218097,COCC(C)N1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.19963202,14095 -218131,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)C2CCOCC2)C1,0,0.10160771,20921 -218134,COc1ccc(OC)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.22296515,12651 -218137,Cc1cccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c1C,0,0.34420845,7123 -218156,Cc1ccsc1C(=O)NNC(=S)NC1CCCCC1,0,0.2474869,11197 -218160,O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCC1,0,0.10263634,20860 -218162,O=C(CCC(=O)Nc1ccccc1)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.13742943,18511 -218163,CCOc1ccc(NC(=O)CCC(=O)N/N=C(\C)c2cccs2)cc1,0,0.20250896,13934 -218168,COc1ccc(CC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.17517118,15856 -218180,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)o1,0,0.262942,10477 -218190,Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1C,0,0.26546526,10340 -218198,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.21566133,13101 -218199,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.35858837,6658 -218202,O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12,0,0.34026176,7251 -218216,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)c1C,0,0.5599804,2587 -218223,O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1,0,0.19083944,14702 -218259,COc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.12354962,19496 -218311,COC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1,0,0.19150805,14655 -218317,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11085062,20344 -218335,COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1,0,0.2404221,11613 -218342,Cc1ccc(N2CC(C(=O)N/N=C/c3c(F)cccc3Cl)CC2=O)cc1,0,0.32760775,7680 -218358,O=S1(=O)CCOCCCN1Cc1ccc(Cl)cc1,0,0.11317272,20191 -218368,CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.40056208,5603 -218379,COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)c1,0,0.33607614,7385 -218384,O=C(NNC(=O)c1ccc2ccccc2c1O)Nc1ccc(F)cc1,0,0.50093216,3499 -218393,CCOC(=O)/C=C1\CN(C(C)c2ccccc2)S(=O)(=O)c2ccccc21,0,0.39869222,5659 -218394,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.42180923,5095 -218402,Cc1c(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.21958596,12848 -218406,S=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.5016407,3479 -218410,COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCOCC1,0,0.10991487,20416 -218411,CCc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.20642747,13648 -218414,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1Cl,0,0.18680069,15004 -218418,CCOc1cccc2cc(C(=O)NCc3ccc(OC)cc3)c(=N)oc12,0,0.62026817,1821 -218433,Cc1cc2c(cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1)OCC(=O)N2,0,0.4693102,4083 -218439,S=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl,0,0.31035468,8361 -218458,O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cccnc1,0,0.18284796,15316 -218459,O=C(N/N=C\c1ccncc1)c1ccc(Br)s1,0,0.2475752,11187 -218473,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1,0,0.283583,9466 -218483,O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.06316655,22684 -218490,COc1cccc(NC(=O)N2CCCCCC2)c1,0,0.14822568,17760 -218504,CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccccc4)C[C@@H]1[C@H]32,0,0.2029398,13899 -218520,Cc1ccc(C)c(S(=O)(=O)NNC(=O)Nc2ccccc2Cl)c1,0,0.24364512,11410 -218522,O=C(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1,0,0.22152908,12734 -218530,N#C/C(=C\c1ccccc1Br)C(=O)NC1CC1,0,0.4189538,5172 -218545,COc1ccc(C(=O)Nc2cnccn2)cc1[N+](=O)[O-],0,0.19596961,14347 -218557,O=C(NCCCCNC(=O)c1cccnc1Cl)c1cccnc1Cl,0,0.2792879,9675 -218558,COc1ccc(CNC(=O)c2ccncc2)cc1,0,0.11006651,20406 -218567,O=C(CCC(=O)n1ncc2ccccc21)N1CCCCC1,0,0.08517897,21838 -218572,Cc1nn(C)c(Cl)c1CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.121713534,19624 -218605,CC(=O)n1cc(CO)c2ccccc21,0,0.16734886,16411 -218607,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.058347307,22762 -218618,CC(C)(O)c1[nH]c2ccc(C#N)cc2c1C(C)(C)O,0,0.37100583,6297 -218630,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(F)cc3F)CC2)cc1,0,0.23152034,12138 -218638,CN(CCCC1CCCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F,0,0.16836084,16351 -218649,COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)c1,0,0.43857893,4734 -218667,COc1cccc(CN2CCN(C(=O)C3CCC(=O)N(C4CCCC4)C3)CC2)c1,0,0.10652703,20637 -218668,Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.32439694,7793 -218673,Cc1ccn(CCC(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n1,0,0.2783853,9713 -218674,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c(C)c1C,0,0.10781062,20548 -218675,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.19158803,14647 -218693,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.48084626,3857 -218722,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccc(F)cc2)C1,0,0.0555732,22815 -218725,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.39370334,5780 -218728,Cc1cccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c1C,0,0.1930765,14547 -218736,O=C(CCN1CCCO1)NC1CCCc2c1cnn2-c1ccccc1F,0,0.09161577,21490 -218745,Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCOCC3)c2c1,0,0.3881344,5890 -218752,O=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.21511908,13135 -218759,COc1cc(C(=O)NCCc2ncccc2C)ccc1OC1CCN(C(C)=O)CC1,0,0.0701877,22456 -218769,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.16411449,16659 -218773,CN(CC(=O)O/N=C(\N)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.15981685,16957 -218776,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccco2)nc1C,0,0.7505672,719 -218815,Cc1cccnc1CC(C)NC(=O)c1cc(COc2cncc(Cl)c2)on1,0,0.379967,6097 -218821,CC(NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1,0,0.3595265,6626 -218823,Cc1cnc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)[nH]1,0,0.12356564,19494 -218841,COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2cccnc2)CC1,0,0.07676381,22198 -218845,COc1ccc(OCc2cc(C(=O)NCc3cccc(C)n3)no2)c(Cl)c1,0,0.32575813,7742 -218849,O=C(Nc1ccnn1C1CCN(Cc2ccn[nH]2)CC1)c1ccccc1,0,0.11690436,19954 -218870,COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.19718109,14258 -218876,O=S(=O)(NCCc1ccc(Cl)cc1)c1cccs1,0,0.3412388,7212 -218892,CC(=O)c1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.20865092,13515 -218897,CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.43998596,4701 -218899,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.3653862,6459 -218907,Cn1cnnc1SCC(=O)NC1CCCCCC1,0,0.09593219,21247 -218913,Cc1cccc(C)c1OCc1cc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)no1,1,0.4457262,4571 -218916,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccco1,0,0.24257067,11472 -218923,COc1ccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.16066062,16893 -218925,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2C)c1,0,0.32614425,7724 -218930,O=C(Nc1ccc(Br)cc1F)C1CC(=O)N(C2CCCCC2)C1,0,0.22061838,12792 -218969,CSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)c1,0,0.09073401,21545 -218972,Cc1ccc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)o1,0,0.31193364,8287 -218993,COc1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)cc1,0,0.37066868,6309 -219008,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCN2CCCCC2=O)c(F)c1,0,0.055018798,22829 -219012,CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.1770919,15720 -219020,CCc1ccccc1NC(=O)CCC(=O)c1cccs1,0,0.19531114,14393 -219023,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.31124595,8317 -219069,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.08360221,21913 -219072,COc1ccc(C(=O)CSc2nccn2C)c(OC)c1,0,0.13210629,18890 -219090,O=C(Cc1cccc(C(F)(F)F)c1)NCc1cccnc1,0,0.1497732,17658 -219098,CCOc1ccc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc1OCC,0,0.10671143,20623 -219100,CCc1cc(C(=O)NCC2CCCO2)sc1C,0,0.19484286,14422 -219107,COc1ccc(NC2CCCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C2)cc1OC,0,0.5532961,2676 -219112,CC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.17004646,16235 -219123,Oc1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2,0,0.40709057,5412 -219148,COc1cccc(NC(=O)CN(C)C(=O)CC(C)c2ccccc2)c1,0,0.094644316,21333 -219149,COc1ccc(CN(C)C(=O)c2sccc2-c2ccccc2)c(OC)c1,0,0.6227433,1799 -219150,CN(Cc1ccc(F)cc1)C(=O)c1sccc1-c1ccccc1,0,0.556967,2621 -219159,CCOc1ccccc1NC(=O)C(NCCc1ccc(OC)cc1)c1ccccc1,0,0.45865875,4305 -219164,Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.19438803,14464 -219171,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2=O)cc1,0,0.09467811,21329 -219191,CCOC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.12256661,19557 -219198,CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.13294245,18831 -219202,Cn1ncc(Cl)c1C(=O)N1CCC2(CC1)OCCO2,0,0.124566235,19414 -219207,Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)on1,0,0.1577655,17122 -219209,CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1,0,0.33180666,7534 -219215,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)c1C,0,0.4429481,4645 -219219,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccc(Cl)cc1,0,0.072497025,22368 -219234,Cc1ccc2c(C)c(C(=O)NCCc3ccco3)oc2c1C,0,0.5160063,3248 -219243,CC(C)(C)c1cc(NC(=O)c2ccco2)no1,0,0.2628973,10478 -219265,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)sc3nc12,0,0.7071763,1012 -219293,NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1,0,0.12633878,19299 -219296,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3cccnc3)ccc12,0,0.098002605,21129 -219306,COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.15456258,17325 -219315,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)co1,0,0.18314183,15294 -219321,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cnc(C)cn2)cc1,0,0.36535138,6461 -219326,COCC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1,0,0.23407587,11975 -219329,CC(=O)c1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.28909454,9240 -219345,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1,0,0.38134572,6062 -219346,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1Cl,0,0.1107392,20354 -219348,CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.217274,13000 -219367,CC(=O)c1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.17868017,15632 -219373,O=C(c1ccco1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.09201069,21469 -219399,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C,0,0.38134155,6063 -219400,CCc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,0,0.1495489,17673 -219403,Cc1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.32206798,7906 -219420,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1OC,0,0.19230203,14600 -219437,COc1ccc(C(=O)NN=C2CCCC2)cc1OC,0,0.16401796,16665 -219438,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.109471984,20436 -219443,CN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.16180076,16817 -219460,O=C(c1ccc(Cn2cnnn2)cc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.1350236,18669 -219464,Cc1cccc(OCC(=O)NC2CCCCCC2)c1C,0,0.15767592,17126 -219532,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCOCC1,0,0.042338837,23016 -219541,O=C(N/N=C/c1ccoc1)c1ccccc1,0,0.2902428,9182 -219554,CC/C(=N\NC(=O)C1CCCC1)c1ccc(Br)cc1,0,0.2676744,10233 -219556,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)C3c3cccs3)oc12,0,0.7452044,750 -219571,O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(F)cc1,1,0.67220795,1281 -219578,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.16676968,16454 -219586,CCCCc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.0973655,21163 -219591,COc1ccc(S(=O)(=O)NC2CCCC2)c(OC)c1,0,0.20623176,13665 -219596,CCn1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cn1,0,0.1829967,15306 -219600,COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cnn(C)c4)cc3o2)cc1,0,0.39488825,5752 -219602,CCOc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.2508679,11037 -219606,COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21570915,13097 -219624,C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccs1,0,0.4735476,3996 -219631,O=C(Nc1ccncc1)Nc1ccccc1Cl,0,0.19456573,14442 -219634,COc1ccc(NC(=O)Nc2cccc3ccccc23)c(OC)c1,0,0.60777456,1985 -219688,COc1ccc(CCC(=O)NNC(=O)Nc2cc(Cl)ccc2C)cc1,0,0.22393431,12592 -219695,O=C(NCCCCc1ccccc1)Nc1cccc(F)c1,0,0.19381332,14508 -219697,O=C(NN=C1CCCCCC1)c1cccs1,0,0.21331112,13249 -219726,COc1cccc(NC(=O)CCC2CCN(C(=O)c3sccc3C)CC2)c1,0,0.13317971,18812 -219727,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)c(O)c(Br)c1,0,0.731311,837 -219729,COc1ccc(C)cc1NC(=S)N1CCOCC1,0,0.11744977,19915 -219735,CC(C)(C)c1ccc(C(=O)NN2CCOCC2)cc1,0,0.22469565,12543 -219747,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccccc2)n1,0,0.46284637,4228 -219759,COc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC,0,0.465775,4160 -219762,CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Br)s2)no1,0,0.3691577,6352 -219781,Cc1ccnc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.11397833,20147 -219818,O=C(NCCCn1ccnc1)c1ccc(Br)s1,0,0.20967881,13451 -219834,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1,0,0.32057565,7952 -219847,CCOc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1OCC,0,0.3355218,7403 -219851,O=C(N/N=C\c1ccc([N+](=O)[O-])s1)C1COc2ccccc2O1,0,0.70150506,1059 -219859,COc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)N(C)C)CC3)no2)c(Cl)c1,0,0.23327437,12035 -219872,CC(NC(=O)CCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.07435433,22284 -219888,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,0,0.6605517,1399 -219899,Cc1cccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.0669038,22556 -219908,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1,0,0.0885162,21669 -219912,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCOc2ccccc2)cs1,0,0.1923258,14598 -219927,Cn1nnnc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.20524655,13748 -219928,COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3c(OC)cccc3OC)CC2)cc1OC,0,0.12752494,19233 -219941,O=C(COc1ccc(Cl)cc1Br)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14344785,18099 -219960,COCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.09331256,21404 -219964,Cc1sc2ncnc(SCC(=O)N3CCCC(C(F)(F)F)C3)c2c1C,0,0.23674168,11820 -219972,Cc1ccc(NC(=O)N2CCCCCC2)c(C)c1,0,0.15129891,17549 -219989,COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1OCC(C)C,0,0.22382618,12601 -220007,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccncc4)n3C)oc(C)c12,0,0.13026623,19015 -220016,Cc1ccc(NC(=O)CCCC2CCCCC2)c(O)c1,0,0.2676697,10234 -220018,Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)o1,0,0.09783034,21137 -220019,CC1CCN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.07866569,22118 -220024,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CC2,0,0.33496836,7427 -220027,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC(C(F)(F)F)C1,0,0.098249555,21111 -220047,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.12404999,19456 -220051,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CC(C)OC(C)C2)cc1,0,0.093802445,21376 -220052,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.13901564,18409 -220054,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCCO2,0,0.13738908,18517 -220055,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O,0,0.13968469,18348 -220062,O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1,1,0.4205467,5129 -220074,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,0,0.32509235,7763 -220079,COC(=O)c1cc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1OC,0,0.18639179,15029 -220118,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cccc(O)c1,0,0.37135023,6287 -220122,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1,0,0.1481224,17768 -220123,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2OC)NC(=O)NC1C,0,0.17410794,15923 -220124,CCc1ccc(OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc2ccc(CC)cc2)cc1,0,0.04766379,22957 -220127,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1=O,0,0.20394804,13825 -220133,COc1cccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1OC,0,0.23641634,11838 -220138,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.093291126,21405 -220148,C/C(=N\NC(=O)c1cccc(Br)c1)c1cccnc1,0,0.22610018,12464 -220151,O=C(Nc1ccncc1)Nc1cccc(F)c1,0,0.18514787,15133 -220167,COc1ccccc1CNC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.33555934,7401 -220171,Cc1cc(SCC(=O)NCC2CCCO2)nc2ccccc12,0,0.2208342,12773 -220172,CCCCCN(C(=O)CCC(=O)OCC(=O)N1C(C)CCCC1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06639414,22585 -220187,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)c1C,0,0.48362058,3807 -220189,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.034675766,23059 -220198,CCc1ccc(C(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.17273849,16015 -220220,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.104588084,20756 -220226,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2C1=O,0,0.2095842,13457 -220261,CCCCC1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1,0,0.099092476,21065 -220264,CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.17178898,16101 -220266,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCCC1,0,0.1607626,16887 -220289,Cc1ccnc(NC(=O)c2cccc3ccccc23)c1,0,0.39641982,5716 -220299,CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.22637428,12447 -220307,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCc1ccco1,0,0.20092618,14029 -220315,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCCCC1,0,0.12397795,19462 -220317,CCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.20421006,13809 -220321,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)ccc2O)cs1,0,0.61658525,1871 -220322,CC(OC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCC1C,0,0.20644589,13646 -220323,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1,0,0.13447982,18710 -220341,CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)NCC1CCCO1,0,0.13180342,18909 -220347,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1c[nH]c2ccccc12,0,0.07933024,22095 -220350,CC12CCC(=O)N1C(C(=O)Nc1cc(S(=O)(=O)N3CCCCCC3)ccc1OCC(F)(F)F)CS2,0,0.16234127,16785 -220356,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1,0,0.1697627,16260 -220360,N#CC1(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)CCCCC1,0,0.091643825,21488 -220362,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O,0,0.051062364,22907 -220377,COc1ccc(C(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCCC2)cc1,0,0.47504598,3968 -220386,CN(CCOc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1636924,16687 -220387,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(F)cc2)no1,0,0.063868776,22654 -220405,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.10251567,20867 -220419,CC(C)CCC(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.11640102,20000 -220428,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1,0,0.31550148,8147 -220436,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CC1,0,0.8454587,184 -220442,CN(Cc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20614576,13671 -220447,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCn3ccnc3)c12,0,0.17547305,15838 -220509,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCN(C)CC2)cc1OC,0,0.056344822,22797 -220511,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.08330372,21931 -220515,O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(C(=O)O)cc1,0,0.53608054,2927 -220541,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.1310774,18969 -220615,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.17636716,15776 -220625,COc1ccc(C(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)N(C)C)cc1,0,0.08492507,21849 -220628,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CCCC1,0,0.19553153,14381 -220659,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1,0,0.17061357,16196 -220708,COc1ccccc1CCNC(=O)c1c(C)nn(CC(C)C)c1Cl,0,0.23315273,12045 -220714,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccccc1,0,0.18635106,15032 -220743,CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccccc3nc21,0,0.6841455,1184 -220775,CCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.123811975,19474 -220842,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.08727094,21733 -220862,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.13406338,18749 -220868,Fc1ccccc1NC(=S)Nn1cnnc1,0,0.12269866,19545 -220912,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cccs2)c1,0,0.26033244,10602 -220915,COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccccc1F)CC2,0,0.12037903,19708 -220916,COc1ccccc1OCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.09556461,21269 -220918,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC(=O)c1ccccc1,0,0.2258011,12480 -220920,CC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09894612,21072 -220928,Cc1ccc2occ(/C=N/NC(=O)c3ccccc3O)c(=O)c2c1,0,0.63873595,1616 -220937,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1cccc(C)c1,0,0.10669746,20624 -220949,COc1ccccc1C(=O)NCC(=O)N/N=C(\C)Cc1ccccc1,0,0.16086207,16880 -220961,N/C(=N\OC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.30259946,8700 -220966,COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1,0,0.40563998,5450 -221016,COc1ccccc1N1CCN(C(=O)COc2cc(C)cc3oc(=O)cc(C)c23)CC1,0,0.2462028,11277 -221038,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,0,0.47600123,3949 -221043,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Br)c1)c1cc2ccccc2o1,0,0.56654537,2495 -221044,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)nc12,0,0.50020456,3509 -221048,CC(=O)c1ccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.2072888,13588 -221059,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.16138923,16847 -221080,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.17263956,16019 -221087,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1Cl)C1CC1,0,0.30706385,8507 -221099,CCc1ccc2c(c1)C(=O)C(=O)N2CCS(=O)(=O)c1ccccc1,0,0.57068384,2448 -221103,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCOCC3)c2C(N)=O)CO1,0,0.11201647,20271 -221128,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.6184266,1853 -221130,Cc1ccc2cc3c(NS(=O)(=O)c4cccc5nonc45)nn(CC(C)C)c3nc2c1,0,0.7100182,992 -221132,Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.24358773,11417 -221141,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1,0,0.2876246,9312 -221143,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12,0,0.18894555,14852 -221148,Cc1cccc(/C=N/NC(=O)c2cc(C)nc3ccccc23)n1,0,0.7950642,425 -221150,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccnn1C,0,0.4278997,4968 -221181,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2oc1=O,0,0.27201718,10025 -221190,Cc1cc(C)cc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1,0,0.5587658,2605 -221193,CC1c2cc3c(cc2CCN1S(=O)(=O)c1ccccc1)OCCCO3,0,0.34926975,6940 -221202,COc1ccc(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.103458524,20816 -221214,Cc1c(C(=O)N(C)c2ccccc2)oc2c1C(O)CC(C)(C)C2,0,0.24727464,11220 -221224,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.3484091,6975 -221240,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccccn1,0,0.30436277,8619 -221253,Cc1cc(OC(C)C(=O)NCCCn2ccnc2)c2c(C)cc(=O)oc2c1,0,0.20225976,13951 -221258,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.08708921,21743 -221261,Cc1c(C)c2c(OCC(=O)Nc3cccnc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.2739308,9923 -221268,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2N)n[nH]1,0,0.088211924,21689 -221273,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1cc(Cl)ccc1Cl,0,0.2319707,12117 -221279,CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1,0,0.10170674,20915 -221293,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1,0,0.052531764,22882 -221321,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.098761104,21085 -221331,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CCO)cc1,0,0.58991224,2210 -221335,C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1c(=O)[nH]c2ccccc2c1=O,0,0.14814314,17766 -221342,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.15554133,17269 -221344,O=C(c1ccccc1F)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.09625924,21220 -221354,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.18856089,14883 -221367,O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.4965926,3571 -221372,Cc1ccc(-c2nonc2NC(=O)c2ccco2)cc1,0,0.32125503,7928 -221375,Cc1ccnc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,0,0.28678736,9338 -221379,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12,0,0.24420875,11380 -221380,Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc2c1,0,0.3348167,7430 -221397,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1,0,0.3432706,7153 -221415,O=C1N=C(N2C=CC(=C3C=CNC=C3)C=C2)/C(=C/N=NC(=O)c2ccccc2O)S1,0,0.75182664,708 -221463,O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.75368845,693 -221476,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccncc1,0,0.16722867,16426 -221481,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Cl)cc1,0,0.48553726,3766 -221502,COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F,0,0.15110311,17565 -221510,CCN(CC)CCN1c2ccccc2Sc2ccccc21,0,0.5320213,2990 -221516,O=C1NC(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1,0,0.7605972,651 -221528,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0,0.32387084,7817 -221535,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.23384295,11993 -221537,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.14942053,17681 -221538,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,0,0.45917824,4291 -221554,O=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1,0,0.2244496,12564 -221557,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1cccs1,0,0.24047644,11611 -221560,Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.15376608,17381 -221562,Cc1ccc(C(=O)c2c3ccc(N)cc3nn2CCC(N)=O)cc1,0,0.35236144,6845 -221567,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C=O)CC1,0,0.39897093,5652 -221587,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.24071677,11593 -221609,CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.2625475,10492 -221629,O=S(=O)(Nc1cccc2ccccc12)c1cccs1,0,0.46469998,4192 -221637,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1nc(C)nc(C)n1,0,0.39954433,5631 -221641,O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1Cl,0,0.53297955,2977 -221669,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1,0,0.28923056,9237 -221677,CN1C2CCC1CC(NS(=O)(=O)c1ccc(C#N)cc1)C2,0,0.24426962,11375 -221694,Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1,0,0.16293181,16747 -221695,Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.28306887,9485 -221707,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.07950596,22086 -221708,Cc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1,0,0.47087765,4051 -221711,CC(C)c1c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)nnn1-c1nonc1N,0,0.61783504,1863 -221713,Cc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.29353702,9058 -221715,CSCC[C@H](N)C(=O)NCC1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.063239366,22678 -221732,CCc1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2ccccc21,0,0.11137035,20315 -221735,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CSc1ccccc1,0,0.474431,3978 -221738,Cc1ccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)c(C)c1,0,0.5657733,2503 -221758,Cc1cccc(Nc2ncnc3onc(-c4cccc(Cl)c4)c23)c1,0,0.73903286,793 -221790,Cc1nc2cc(NC(=O)c3ccco3)ccc2n1C,0,0.29550987,8967 -221820,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccco1,0,0.35525557,6766 -221833,O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1,0,0.40066493,5600 -221848,CCC(CC)C(=O)c1c[nH]c(C(=O)NC2CCCCCC2)c1,0,0.21093094,13377 -221859,CC(Nc1ccc(F)cc1)=[N+](C)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.3511726,6872 -221903,Nc1ncnc2nc[nH]c12,0,0.24194889,11513 -221918,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,0,0.57110745,2446 -221954,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.2473222,11214 -221969,COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10078357,20965 -221970,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1OC,0,0.14934328,17684 -221975,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1,0,0.10347549,20815 -222044,CN1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1,0,0.56959194,2465 -222048,CCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.8023608,372 -222054,O=C(NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cccnc1,0,0.25542486,10821 -222062,CC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.2582364,10697 -222074,CCSc1ccc(/C(N)=N/OC(=O)c2cccs2)cn1,0,0.25696054,10751 -222109,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1,0,0.13897023,18411 -222127,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccccc1C,0,0.13664746,18566 -222132,CCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.078840464,22110 -222137,CCCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.067533135,22541 -222149,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C,0,0.5134428,3289 -222161,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,0,0.16366814,16691 -222165,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,0,0.13722311,18525 -222181,Cc1ccc(S(=O)(=O)CC(=O)N2CC(C)OC(C)C2)cc1,0,0.12156828,19629 -222199,O=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)cc(Cl)c1,0,0.258295,10695 -222206,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.14961992,17666 -222209,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,0,0.17881663,15626 -222213,CN1CCCN=C1/C=C/c1cccs1,0,0.62330157,1790 -222215,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1,0,0.18277507,15325 -222220,CC(C)CCNC(=O)C(c1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.1270603,19258 -222236,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)c(OC)c1,0,0.13519448,18657 -222238,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.100352086,20994 -222242,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccccc1,0,0.073694445,22316 -222275,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1,0,0.28970852,9203 -222280,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14991963,17645 -222283,Cc1ccc2oc(=O)n(CCC(=O)Nc3ccc(N4CCOCC4)cc3)c2c1,0,0.2168749,13026 -222285,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cccs3)cc2)c1C,0,0.46888754,4091 -222293,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C#N)cc1,0,0.18193242,15391 -222297,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0.09945121,21042 -222307,O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCCCC2)CC1,0,0.17491601,15867 -222312,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.4103815,5344 -222332,NC/C=C/C(=O)O,0,0.17287822,16003 -222356,C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CCC1C2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.31474134,8178 -222376,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.75271773,702 -222378,COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2,0,0.43602988,4792 -222381,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0,0.2380225,11746 -222394,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,1,0.8372838,214 -222396,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,0,0.501378,3488 -222408,CCCCCCCC/C=C\CCCCCCCCN,0,0.7940965,430 -222409,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0,0.27941504,9670 -222425,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,0,0.5850092,2270 -222432,O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0,0.54836595,2754 -222436,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,1,0.21271335,13279 -222442,FC(F)OC(F)(F)C(F)Cl,0,0.30324683,8673 -222469,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C,0,0.54907024,2740 -222483,O=NN(CCCl)C(=O)NC1CCCCC1,0,0.18252343,15345 -222509,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,1,0.7474531,739 -222535,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0,0.21778306,12968 -222544,C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.2284753,12319 -222549,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0,0.06716452,22549 -222575,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,1,0.26341793,10454 -222578,NCCNC(=O)c1ccc(Cl)cn1,0,0.18453206,15187 -222591,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,0,0.56120384,2573 -222602,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,0,0.6439164,1566 -222626,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN,0,0.15020517,17627 -222632,CCC(C(=O)NC(N)=O)c1ccccc1,0,0.16029005,16917 -222633,CCCCCc1ccc(C)cc1O,0,0.28222275,9539 -222635,CCCCCCCCCCCC(=O)N(CCO)CCO,0,0.19382292,14507 -222648,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,0,0.57686913,2369 -222665,Cc1ncc(COP(=O)(O)O)c(CN)c1O,0,0.20125133,14009 -222680,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0,0.15790206,17109 -222685,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.34417424,7127 -222686,C[C@H](CN1c2ccccc2Sc2cccnc21)N(C)C,0,0.27921978,9677 -222693,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0,0.17622957,15786 -222700,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,0,0.87469935,112 -222724,Oc1ccccc1[Hg]Cl,0,0.2673508,10246 -222741,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,1,0.17238416,16050 -222750,CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1,0,0.5634874,2541 -222782,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C,0,0.085512936,21818 -222796,CCCCCCSc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OC,0,0.93051463,30 -222803,CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O,0,0.2253127,12511 -222809,CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.4511166,4449 -222821,COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1,0,0.53486264,2948 -222827,CC1CCc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2C1,0,0.3243035,7798 -222915,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12,0,0.12042995,19701 -222918,COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1,0,0.17293243,15997 -222949,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3)C2=O)c1,0,0.7816009,498 -222958,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)=O)C2,0,0.39776978,5684 -222995,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCCC1,0,0.13183905,18907 -223000,Cn1c(=NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2ccccc21,0,0.42947268,4935 -223014,COc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1,0,0.26738718,10244 -223024,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1,0,0.33435965,7444 -223027,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.27276254,9970 -223030,Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.22302431,12647 -223035,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)cc1,0,0.3265106,7712 -223056,COCCn1c(SCC(=O)N(C)c2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.27232817,10007 -223075,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.13067216,18990 -223097,O=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3,0,0.23492934,11936 -223098,O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)cc3c2N1CC3,0,0.27667916,9790 -223125,COc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.09201318,21468 -223129,O=C(Nc1ccc2c(c1)OCCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O,0,0.30324087,8674 -223130,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1S(=O)(=O)C(F)F)CS(=O)(=O)C2,0,0.24813986,11157 -223137,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(F)c(F)c1)CS(=O)(=O)C2,0,0.12597185,19322 -223138,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.1439082,18069 -223152,O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1cccc([N+](=O)[O-])c1,0,0.25666818,10764 -223173,O=C(NCC(c1ccco1)N1CCOCC1)c1cccc(Cl)c1,0,0.22846694,12321 -223201,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1,0,0.087072626,21745 -223225,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,0,0.7138843,961 -223230,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.61876494,1849 -223234,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1Br,0,0.7706206,564 -223257,Cn1c(SCC(=O)NC2CCCC2)nc2c(c1=O)SCC2,0,0.0956094,21267 -223266,CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1,0,0.1617804,16819 -223297,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccco2)o1,0,0.25218153,10965 -223299,CCOc1ccccc1NC(=O)COc1coc(CN2CCCc3ccccc32)cc1=O,0,0.36380875,6497 -223312,CCOC(=O)c1sc(NC(=O)C2=COCCO2)c(C#N)c1C,0,0.6202902,1820 -223328,CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.16369139,16688 -223349,Cc1ccc(C)c(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.1543824,17335 -223355,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,0,0.15687318,17176 -223371,COC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1,1,0.41592097,5224 -223383,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1F,0,0.63306653,1681 -223388,COc1ccccc1NC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc21,0,0.58132565,2311 -223390,COc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1OC,0,0.31853133,8024 -223399,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccc(Cl)s1,0,0.44623065,4563 -223400,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nncn3n2)cc1,0,0.26633742,10289 -223411,CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)s1,0,0.24732581,11213 -223418,O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3,0,0.68996906,1144 -223445,Cc1ccc2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc2c1C,0,0.5902863,2206 -223458,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1,0,0.403179,5525 -223464,O=C(c1ccc(Br)o1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.1951466,14403 -223480,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NC1CCCC1,0,0.2512451,11017 -223485,COc1ccc(CCNC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1,0,0.17164332,16108 -223488,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.3721955,6268 -223510,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc2c(c1)OCCO2,0,0.34276986,7170 -223541,Cc1cccc(CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.09843561,21104 -223542,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1OC,0,0.061901134,22711 -223552,O=c1[nH]cc(S(=O)(=O)N2CCCc3ccccc32)c(=O)[nH]1,0,0.24096484,11577 -223554,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccc(F)c1,0,0.4475694,4535 -223556,O=c1[nH]cc(S(=O)(=O)N2CCOCC2)c(=O)[nH]1,0,0.12250195,19565 -223557,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1,1,0.8487554,172 -223569,NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.07458855,22277 -223579,COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1,0,0.15852548,17065 -223591,Cc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.094443664,21343 -223592,Cc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12,0,0.47629085,3944 -223593,O=C(c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,0,0.6108284,1941 -223595,CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.19322562,14539 -223624,O=C(NCCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.10621564,20669 -223629,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1OC,0,0.10960971,20429 -223645,CCOc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.29878348,8843 -223646,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.30103517,8751 -223653,Cc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O,0,0.083587945,21915 -223656,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1,0,0.13250943,18864 -223661,COc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(OC)cc2)cc1,0,0.1952939,14395 -223673,Nn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCCC1,0,0.117665276,19905 -223691,Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.5504411,2723 -223724,COc1cccc2sc(N3CCN(C(=O)c4ccco4)CC3)nc12,0,0.48944446,3686 -223729,N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.095818855,21255 -223736,O=C(NCCCN1CCCC1=O)C(=O)Nc1cccc(F)c1,0,0.10321357,20834 -223739,O=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.16168532,16826 -223749,COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.1787962,15628 -223753,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.19282924,14566 -223781,Cc1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c(=O)n1C,0,0.15937226,16999 -223828,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O,0,0.3201651,7970 -223843,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.514809,3268 -223860,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2C)c1,0,0.20816445,13542 -223867,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)c1,0,0.15297423,17423 -223869,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(Br)cc1,0,0.20825405,13537 -223871,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CC1,0,0.17897266,15611 -223901,COc1ccc(CNC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)cc1,0,0.12861226,19154 -223906,COc1ccccc1-n1ccnc(SCC(=O)NCCc2ccccc2)c1=O,0,0.09989079,21020 -223919,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1,0,0.045193322,22985 -223932,CCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.34292847,7162 -223948,COc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.073416024,22333 -223951,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1Cl,0,0.14867173,17734 -223954,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.28192228,9560 -223970,O=C1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21,0,0.1526785,17443 -223971,CCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1,0,0.12945296,19081 -223984,O=C(CC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.0874683,21721 -223987,O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.08069533,22047 -223988,O=C(Cc1cccs1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,1,0.11159005,20301 -223989,O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.07638739,22213 -223993,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.09015386,21581 -223997,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc4c(c3)OCCO4)nc12,0,0.822042,285 -224003,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.11334692,20177 -224015,CN(C)CCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.112351276,20248 -224024,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,0,0.34382883,7137 -224039,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)on3)nc1=O)CCCC2,0,0.1515226,17531 -224040,CCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1,0,0.21940266,12864 -224089,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c(C)c1,0,0.23195392,12119 -224100,COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC,0,0.19484514,14421 -224106,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.14658426,17879 -224114,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.13751933,18503 -224121,Cc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.08970296,21607 -224130,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.062177684,22706 -224144,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.15419628,17352 -224161,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1,0,0.22028117,12812 -224180,O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.12133124,19646 -224211,CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc(C)cc(C)c2s1,0,0.7054537,1026 -224215,CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(OC)c(OC)cc2s1,0,0.60110813,2058 -224220,CN(C)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCCO3,0,0.4872135,3737 -224222,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)cc1,0,0.14895649,17712 -224255,CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1,0,0.3519573,6853 -224264,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nccs1,0,0.17775516,15685 -224273,COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.055376228,22821 -224277,Cc1ccc(C(=O)NCCc2nnc3ccc(NCCCN4CCOCC4)nn23)cc1,0,0.077767394,22153 -224283,CN(C)CCN(C(=O)C1=COCCO1)c1nc2ccc(F)cc2s1,0,0.23553349,11899 -224287,CCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1,0,0.30163383,8731 -224288,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F,0,0.21475731,13155 -224289,Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.2572009,10740 -224307,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1,0,0.043216504,23003 -224308,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1C(F)(F)F,0,0.15914871,17011 -224311,CC(C)Cc1nc(SCC(=O)N2CC(C)OC(C)C2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16462837,16621 -224349,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccnc1,0,0.19022556,14754 -224358,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCC1CCCO1,0,0.11736053,19924 -224363,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)cc1,0,0.14684655,17856 -224364,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)c(C)c1,0,0.19877498,14154 -224373,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,0,0.1796661,15551 -224375,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccc(Cl)cc1,0,0.14848414,17744 -224379,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1cccc(F)c1,0,0.14002852,18328 -224380,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.21240613,13295 -224388,Cc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1C,0,0.15192582,17499 -224401,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1,0,0.08451035,21867 -224408,COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1OC,0,0.093681015,21380 -224414,O=C(COc1cccc2c1CCNC2=O)Nc1cccc(C(F)(F)F)c1,0,0.3054297,8568 -224419,CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.2623601,10498 -224446,CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(c1=O)SCC2,0,0.18071267,15475 -224481,Cc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12,0,0.07253183,22367 -224493,Cc1cc(F)ccc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.19227564,14604 -224495,Cc1cc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)no1,0,0.23822425,11735 -224513,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCCO2,0,0.3709733,6299 -224519,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccccc2Cl)o1,0,0.23854013,11717 -224524,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1ccc(F)cc1,0,0.21450834,13171 -224535,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(O)CC1,0,0.08440669,21873 -224544,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,1,0.37686506,6171 -224546,CCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CC(C)OC(C)C3)n12,0,0.05215219,22892 -224553,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1cccc(F)c1,0,0.064706795,22626 -224554,CC1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1,0,0.19038452,14738 -224564,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2,0,0.16559145,16546 -224577,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.22757113,12386 -224586,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.1407265,18270 -224600,COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.08382346,21902 -224620,CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.118706845,19829 -224628,CN(C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1,0,0.18442959,15194 -224638,O=C(CCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.09872724,21088 -224642,COc1ccc(C)cc1NC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.115601994,20038 -224644,Cc1c(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2[nH]c1=O,0,0.19012398,14763 -224654,Cc1ccc(C)c(-c2nnc(NC(=O)COc3ccccc3)o2)c1,0,0.436318,4785 -224661,CCN1CCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.09106564,21522 -224679,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(OC)c1,0,0.17056194,16199 -224681,COc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.34598815,7065 -224701,COc1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCN(C)CC2)cc1,0,0.22962618,12256 -224702,CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.15442498,17331 -224706,Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.12873994,19142 -224721,COC(=O)c1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.35967308,6620 -224722,COC(=O)Cn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21,0,0.51115096,3320 -224723,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCC(C)C2,0,0.43572432,4799 -224727,CCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1,0,0.21572469,13096 -224757,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CCCC1,0,0.106410034,20650 -224770,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCC1CCCO1,0,0.032810554,23072 -224775,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCCc1ccccc1,0,0.051649414,22898 -224779,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20504089,13762 -224810,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)c1,0,0.2939499,9041 -224818,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1C,0,0.40462816,5481 -224819,CC(C)NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.25715226,10741 -224829,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1,0,0.21787378,12962 -224833,Cc1cccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1,0,0.19490768,14417 -224836,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C)ccc21,0,0.38538814,5957 -224850,Cc1ccc2nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(=O)n2c1,0,0.15638499,17209 -224859,Cc1cccn2c(=O)nc(SCC(=O)N3CCCCC3)nc12,0,0.08320766,21936 -224864,O=C(Cc1ccc(F)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.14096634,18255 -224899,COc1cccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)c1,0,0.17413507,15921 -224907,Cc1cccc2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12,0,0.23870827,11709 -224916,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1Cl,0,0.13892065,18418 -224921,Cc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1,0,0.54872066,2746 -224927,COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.15544866,17276 -224932,Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1,0,0.20953858,13461 -224936,CN(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.19106308,14686 -224939,COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1,0,0.19846426,14169 -224950,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc([N+](=O)[O-])o1,1,0.91224307,53 -224981,COc1ccccc1NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.2736597,9935 -224984,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CC1,0,0.14357147,18091 -225000,CC(C)(Cc1ccccc1)NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.08737697,21726 -225001,Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1C,0,0.63489515,1663 -225012,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1nccs1,0,0.07747492,22170 -225014,CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1,0,0.3319993,7530 -225022,Cc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)sc2cc1C,0,0.50478184,3431 -225050,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1,0,0.20298585,13897 -225063,CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(C)C2,1,0.5504198,2724 -225069,O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15906842,17021 -225070,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,0,0.53545326,2940 -225071,CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O,0,0.21091709,13379 -225085,O=C1CC2(CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)Oc2ccccc21,0,0.16611075,16502 -225093,O=S(=O)(c1ccccc1)N1CCC(c2ccccc2)CC1,0,0.22225185,12698 -225113,Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccccc2C(=O)O)cc1,0,0.6635985,1364 -225119,COc1ccc(C)cc1Cn1nnc2ccccc21,0,0.29623443,8927 -225128,Oc1ccccc1Cc1c(O)ccc2ccccc12,0,0.65512705,1452 -225137,CN(CCO)c1ccc(C(C(=O)c2ccccc2)c2ccc(N(C)CCO)cc2)cc1,0,0.57171196,2439 -225152,Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.37521526,6202 -225174,Cc1ccc(C(=O)Cc2ccccc2)o1,0,0.29086208,9158 -225194,C[n+]1cccc(O)c1SCc1ccccc1,0,0.2712679,10061 -225206,C=C(C)CC(C(=O)NCc1ccccc1)N1CCOCC1,0,0.160248,16921 -225209,CCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1,0,0.5101893,3337 -225221,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1,0,0.15300158,17418 -225230,O=C(Nc1cccc2ccccc12)NC1CCCCC1O,0,0.2544676,10861 -225237,COc1ccc(CN(C(=O)c2ccc(C)cc2)c2cccc(N)c2)cc1,0,0.73093015,840 -225263,CC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1cccnc1,0,0.12049016,19697 -225264,COc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1,0,0.2757392,9839 -225283,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.2916918,9127 -225290,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.2013095,14002 -225296,NC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.116871014,19958 -225298,COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.36787993,6388 -225308,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.3132635,8236 -225311,CCC(C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.13066182,18992 -225322,O=C(NCCc1ccc(F)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.1712417,16140 -225324,COc1ccc(CCC(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.18645807,15019 -225333,O=C1CCc2cc(S(=O)(=O)NCCc3ccccc3)cc3c2N1CC3,0,0.16243756,16776 -225339,CC1C(=O)N2CCCc3cc(NC(=O)COc4ccccc4)cc1c32,0,0.23341744,12024 -225342,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCCc4ccccc4)cc1c32,0,0.2107001,13394 -225364,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.07166273,22402 -225365,O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCCc2ccccc21,1,0.8432779,196 -225427,CCCCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.39045,5841 -225450,CCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.21063887,13398 -225453,Cc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.20109302,14021 -225454,CCc1nc(SCC(=O)Nc2ccc(F)cc2F)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.28596124,9370 -225471,CC1(C)Cc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C(C)(C)N1,0,0.72529536,882 -225505,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1C,0,0.11864765,19835 -225510,Cn1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)n(C)c1=O,0,0.36214638,6542 -225534,Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1,0,0.15635936,17214 -225536,Cn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.06610891,22591 -225553,N#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.26875082,10180 -225559,O=C1Cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3,0,0.27441755,9898 -225579,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccccc1C(F)(F)F,0,0.36211637,6543 -225617,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.32127964,7927 -225627,Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.13032067,19012 -225651,CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1,0,0.39285296,5795 -225652,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(F)c3)nn2)s1,0,0.1955879,14373 -225662,O=C(NCCN1CCOCC1)c1c(O)nc2sccn2c1=O,0,0.12049283,19696 -225676,COc1ccccc1NC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.53759825,2903 -225681,CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(OC)cccc2s1,0,0.6001427,2077 -225694,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1,0,0.2605661,10595 -225695,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.26776874,10228 -225706,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12,0,0.6325224,1687 -225711,COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2c1,0,0.67743516,1240 -225712,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1,0,0.31570047,8137 -225737,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.080349505,22065 -225750,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3OC)cs2)cc1,0,0.1961923,14325 -225760,CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.22950736,12266 -225766,COc1ccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.34451136,7114 -225772,COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC,0,0.34610608,7062 -225783,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1,0,0.24087891,11580 -225792,COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)nc12,0,0.5651722,2509 -225796,Cc1ccc(NC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)c(C)c1,0,0.31809616,8043 -225797,Cc1cc(C)cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1,0,0.3139571,8211 -225813,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)c1,0,0.07373397,22312 -225833,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)cc(C)c3)nc1=O)CCC2,0,0.2319573,12118 -225840,Cc1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)c(C)c1,1,0.6203975,1818 -225846,Cc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1,0,0.2261025,12463 -225847,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,0,0.17584567,15816 -225855,O=C(CSc1nc(=O)n2ccccc2n1)NC1CCCCC1,0,0.11866051,19832 -225857,CCOc1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.29561502,8959 -225875,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C,0,0.086659126,21771 -225892,Cc1ccc2nc(-c3cccc(-c4cccc(Cl)c4)c3)c(NCc3ccccc3)n2c1,1,0.928182,36 -225900,CC(C)CC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O,0,0.38674095,5927 -225927,CC(NC(=O)c1ccccc1F)c1cccc2ccccc12,0,0.3263633,7717 -225947,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3ccccc3n2)CC1,0,0.07729903,22178 -225973,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F,0,0.22382155,12602 -225975,COc1ccccc1-c1ccc(SCC(=O)NC2CCCCC2)nn1,0,0.1987109,14159 -225986,CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O,0,0.3573992,6688 -226044,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCCC2,0,0.23575792,11882 -226055,COc1cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc(OC)c1,0,0.21183217,13333 -226064,Cc1ccc(C[n+]2ccccc2)cc1,0,0.20076056,14033 -226094,O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cc(Cl)ccc1Cl,0,0.4352969,4811 -226109,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1510996,17567 -226111,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.23035903,12207 -226113,COc1ccccc1CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.07226058,22377 -226120,CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1,0,0.16772717,16386 -226124,O=C(NCC1CCCO1)c1c(O)nc2sccn2c1=O,0,0.16623773,16488 -226157,CSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.14122105,18244 -226177,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1,0,0.4850886,3776 -226184,O=C1CC2(CCN(C(=O)c3cccc(F)c3)CC2)Oc2ccccc21,0,0.16104475,16868 -226194,COc1cccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)c1,0,0.44818947,4516 -226212,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccc(F)cc1,0,0.03910135,23037 -226214,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.2816549,9574 -226252,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1,0,0.1507583,17590 -226260,CCS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1,0,0.18996668,14775 -226264,CC1CCN(C(=O)CSc2nc(=O)n3cc(Cl)ccc3n2)CC1,0,0.06398537,22649 -226276,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.17305943,15989 -226294,CC1C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4C(N)=O)cc1c32,0,0.23370789,12003 -226300,Cc1ccc2nc(SCC(=O)N3CCCc4ccccc43)nc(=O)n2c1,0,0.2489083,11129 -226301,CCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.1181623,19870 -226304,Cc1ccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1,0,0.13872766,18427 -226325,COc1ccc(OC)c(NC(=O)CSc2nncc(=O)n2N)c1,0,0.09980066,21024 -226326,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl,0,0.14016184,18321 -226336,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c(C)c1,0,0.3338871,7466 -226349,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C1CC1,0,0.18035199,15495 -226351,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CC2CCCCC2)CC1,0,0.09352245,21389 -226368,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1OC,0,0.10493717,20743 -226387,CCn1ccc(=O)c2cc3c(cc21)OCO3,0,0.2605852,10594 -226396,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1cccc2ccccc12,0,0.60759187,1987 -226444,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,0,0.27433828,9902 -226465,COc1ccc(C(=O)NCCS(=O)(=O)NCc2cccs2)cc1,0,0.13820493,18463 -226469,COc1cccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c1,0,0.42521158,5028 -226482,CCOC(=O)Cc1csc(NC(=O)c2ccc3ncsc3c2)n1,0,0.20235462,13944 -226496,COc1cccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,0,0.12330116,19514 -226518,CCOCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2cc(OC)ccc21,0,0.11827316,19860 -226534,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.3272565,7692 -226540,O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(F)c1,0,0.14116725,18248 -226553,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.55188143,2699 -226575,Cc1ccc(-c2cnc(SCCNC(=O)c3ccco3)[nH]2)cc1,0,0.33325174,7488 -226577,O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.16819154,16361 -226585,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.23989539,11647 -226586,CN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1,0,0.2647021,10388 -226592,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.16044332,16908 -226595,COCCNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)s1,0,0.05798559,22769 -226596,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1,0,0.13687557,18551 -226598,Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.14737263,17821 -226605,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C)c2)cc1,0,0.33079344,7572 -226615,Cc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.2649993,10367 -226622,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4cccnc4)cc1c32,0,0.19733034,14242 -226628,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.17026058,16222 -226637,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccccc1F,0,0.27982113,9655 -226662,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccccc1,0,0.32330132,7838 -226667,CN(C)CCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.114523225,20113 -226675,O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(Br)o1,0,0.14035572,18304 -226678,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.13409947,18743 -226686,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC)C1,1,0.8270834,258 -226687,Cc1nnc(NC(=O)CSc2nccn2Cc2ccccc2)s1,0,0.1476385,17802 -226695,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.24047266,11612 -226696,CC1CCCCN1C(=O)CCn1c(=O)oc2ccccc21,0,0.16580307,16526 -226700,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1,0,0.09801731,21126 -226714,Cc1ccc(CNS(=O)(=O)CCNC(=O)c2ccccc2)cc1,0,0.1586664,17054 -226717,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccccc1F,0,0.28305104,9487 -226720,O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.087301016,21731 -226723,CCOC(=O)CC[NH3+],0,0.17883031,15624 -226731,CCc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.07793026,22144 -226734,O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1[O-],0,0.5209496,3163 -226741,Cc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2cc1C,0,0.5483197,2755 -226746,COc1ccccc1N1CC(C(=O)Nc2nnc(SC)s2)CC1=O,0,0.11239917,20242 -226758,Cc1ccc(O)c(Cn2nnc3ccccc32)c1,0,0.29824424,8860 -226787,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(F)cc3)c(=O)c2S1,0,0.16685176,16447 -226795,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4cc(OC)ccc4s3)cc2)CC1,0,0.3936546,5782 -226798,O=C(c1ccco1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.14740424,17820 -226820,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1cccc(F)c1,0,0.22072412,12783 -226855,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.10677741,20617 -226872,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)nc1,0,0.29857028,8849 -226887,Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.04231348,23017 -226893,CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.14372407,18080 -226907,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1C,0,0.18830454,14904 -226909,COCCN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04977337,22936 -226922,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.32415766,7809 -226930,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc(F)cc1,0,0.156371,17212 -226932,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.16603819,16506 -226934,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1,0,0.16621417,16490 -226936,O=C(NCC(=O)N1CCOCC1)c1ccc(Br)o1,0,0.05465025,22839 -226946,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.16453664,16629 -226961,Nn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1C1CC1,0,0.10018976,21004 -226964,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.27960035,9659 -226979,O=C(O)c1ccc(O)cc1O,0,0.10291985,20851 -226983,COc1cccc(CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)c1OC,0,0.06427603,22639 -227001,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C)s3)c2)CC1,0,0.17333344,15976 -227020,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1,0,0.09912922,21061 -227022,COc1ccccc1CCNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12461406,19412 -227026,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c1,0,0.1444133,18022 -227029,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(F)cc1,0,0.12334131,19513 -227036,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nncs1,0,0.07357282,22323 -227048,COc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.17601515,15800 -227055,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.17307784,15988 -227059,CC1CCC(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.11551669,20045 -227064,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCC1CCCO1)n2CC,0,0.11497846,20078 -227077,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)nc2)cs1,0,0.35343277,6816 -227079,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.15177348,17511 -227086,COc1ccc(NC(C)=O)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.12556998,19357 -227093,CC1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.098126255,21118 -227097,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.13196619,18898 -227098,COc1cccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.11369988,20159 -227106,O=C(NNC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1F,0,0.48026192,3871 -227119,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N(C)c1ccccc1,0,0.26094633,10573 -227132,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC1)(C3)C2,0,0.14820832,17761 -227138,CCOc1ccc(CCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.3759609,6188 -227142,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.092296235,21457 -227184,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1,0,0.14788982,17785 -227186,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1N1CCCC1,0,0.13989545,18337 -227203,CCc1noc(C)c1C(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.094942756,21310 -227241,CCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C1CCS(=O)(=O)C1,0,0.15736637,17137 -227243,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.47797367,3914 -227251,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.10427711,20773 -227257,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1,0,0.13116269,18964 -227262,CC(Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.122300446,19580 -227287,O=C(CCNC(=O)c1ccccc1Cl)NCc1cccnc1,0,0.0878909,21706 -227300,CC(=O)Nc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1,0,0.21861044,12913 -227325,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.046863858,22966 -227339,Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)CC3)c2c1C,0,0.7115836,980 -227342,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,0,0.22391298,12593 -227345,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)N2CCCC2=O)c1Cl,0,0.14901493,17706 -227357,Cc1cc(C)c(C(=O)OCC(=O)NC(=O)c2ccccc2)c(C)c1,0,0.19900586,14135 -227365,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ncccc2O)c1,0,0.25781596,10713 -227369,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1,0,0.09279671,21432 -227377,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccccc1,0,0.09630817,21217 -227380,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.066704825,22568 -227392,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3cccc(OC(F)F)c3)oc(C)c12,0,0.11223234,20256 -227399,Cn1cccc1C(=O)NC1CCCCC1,0,0.17364883,15954 -227428,CC(=O)Nc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.41985908,5148 -227452,CC(NC(=O)CCNC(=O)c1ccco1)c1ccccc1,0,0.07082116,22432 -227455,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.108216174,20516 -227461,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)N2CCc3ccccc32)c1,0,0.21034075,13409 -227466,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccc(F)cc1,0,0.0801261,22072 -227475,CN(CC(=O)NNC(=O)c1ccc(Cl)cc1)Cc1ccc(F)cc1,0,0.10619223,20670 -227492,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl,1,0.12344312,19506 -227508,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.092099585,21464 -227521,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnnn3-c3ccccc3)oc(C)c12,0,0.13499634,18672 -227527,CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C(=O)N(C)C)c1C,0,0.21211588,13315 -227532,O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1Cl,0,0.30259296,8702 -227555,CCOc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,1,0.18386555,15239 -227569,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.19578429,14359 -227578,O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11617899,20014 -227600,O=C(CSc1n[nH]c(-c2cccs2)n1)NCCc1ccccc1,0,0.18909092,14840 -227601,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccccc1F,0,0.06395771,22652 -227609,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc([N+](=O)[O-])o1,0,0.6375289,1628 -227624,COc1ccccc1-n1nnnc1SCC(=O)NC1CC1,0,0.12031581,19713 -227641,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.49676728,3568 -227646,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC,0,0.38242072,6034 -227665,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccc(C(C)(C)C)cc1,0,0.2254942,12499 -227678,CCCCn1nc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c2ccccc2c1=O,0,0.13788526,18486 -227696,COc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.13859446,18438 -227731,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.13180529,18908 -227733,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.22544281,12501 -227734,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.17226064,16056 -227746,CCOC(=O)C1=C(COC(=O)/C=C/c2ccco2)NC(=O)NC1C,0,0.1661636,16498 -227754,O=C(COC(=O)c1ccc(O)cc1O)Nc1ncc(Cl)cc1Cl,0,0.3125011,8258 -227765,Cc1cccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.22258162,12682 -227767,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.28089753,9619 -227790,Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc([N+](=O)[O-])cc2)no1,0,0.17114756,16149 -227799,Cc1ccc(C)c(OCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.33550727,7405 -227805,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1,0,0.13209878,18891 -227810,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(F)cc4)CC3)c2c1C,0,0.22672272,12433 -227821,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.16499992,16588 -227825,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n1,0,0.1329286,18832 -227852,CC(C)(CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,0,0.2064097,13650 -227856,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)c(C)c1,0,0.09399288,21364 -227858,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCCC1,0,0.13748613,18505 -227863,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)cc1,0,0.19588053,14351 -227876,CCOc1ccc(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.11681797,19964 -227910,Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.17891861,15617 -227918,O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.086678185,21767 -227926,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2)CC1,0,0.09764188,21148 -227930,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.03679157,23049 -227954,CN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1,0,0.09867922,21090 -227955,Cc1cccc(NC(=O)CNC(=O)c2cccs2)n1,0,0.110826366,20346 -227956,COc1cc(OC)c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC,0,0.41872296,5174 -227963,COc1ccc(-c2nc(SC(C)C(=O)NCC3CCCO3)n[nH]2)cc1,1,0.08048075,22056 -227976,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.1924005,14592 -227982,CCCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.08193543,21985 -227985,COc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1,0,0.08523117,21835 -227992,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccs1,0,0.1758509,15814 -228009,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.06775889,22532 -228030,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.0664525,22581 -228035,CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,0,0.13297924,18829 -228059,CC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O,0,0.3905022,5840 -228093,COc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.32250705,7884 -228110,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccccc1,0,0.3179075,8053 -228131,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.6864197,1166 -228143,Cc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1C,0,0.3649737,6469 -228145,O=C(CCNC(=O)c1ccccc1Cl)NCc1ccncc1,0,0.0743163,22290 -228158,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.28689343,9336 -228163,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1,0,0.15018827,17629 -228172,COc1ccccc1C(=O)NC(=O)CSc1nncn1C(C)C,0,0.07069968,22439 -228200,COc1cc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC,0,0.5033304,3455 -228216,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]c1=O,0,0.08272426,21950 -228223,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)c(C)s1,0,0.13789299,18485 -228229,O=C(NCc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.08713536,21739 -228239,CCc1noc(C)c1C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.040348273,23030 -228244,O=C(Cc1c(F)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.12753767,19230 -228247,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1,0,0.16912231,16302 -228267,N#Cc1ccc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1675266,16398 -228270,CCCc1cc(=O)[nH]c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0,0.15832494,17077 -228295,CSc1ccc(CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.07505142,22259 -228299,CN(C(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14310627,18125 -228313,COc1ccc2oc(C(=O)OCC(=O)NCCc3ccccc3)c(C)c2c1,0,0.31747156,8066 -228320,Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)s1,0,0.10385955,20796 -228342,O=C(NNC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.18325384,15287 -228361,Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)s1,0,0.17299214,15994 -228368,O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14092767,18257 -228371,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1,0,0.072267234,22376 -228375,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16503514,16586 -228391,CC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2csc(C)n2)o1,0,0.10628836,20665 -228395,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1,0,0.33073312,7575 -228418,O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1,0,0.1242454,19440 -228419,Cc1c(C(=O)OCC(=O)N2CC(C)CC(C)C2)oc2ccccc12,0,0.139353,18380 -228425,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1,0,0.059113055,22750 -228427,Cn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)ccc1=O,0,0.09122862,21513 -228428,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.0886085,21666 -228452,COc1cccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c1,0,0.30194643,8724 -228460,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.036738615,23050 -228483,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.118488625,19842 -228490,CC(Oc1ccccc1F)C(=O)NNC(=O)CCNC(=O)c1ccco1,0,0.04564039,22980 -228494,Cc1ccnc(NC(=O)CSc2ccc3c(c2)OCCO3)c1,0,0.22970636,12247 -228511,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)Oc1ccc(F)cc1,0,0.19009474,14764 -228514,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.38632002,5937 -228518,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)cc1,0,0.08047909,22058 -228527,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C,0,0.09288751,21428 -228532,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1O,0,0.3571837,6696 -228564,Cc1cc(Br)ccc1NC(=O)CNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.11587659,20026 -228569,O=C(COc1ccccc1F)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09087644,21537 -228573,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.20453453,13793 -228598,CCN(CC)c1ccc(C(=O)NNC(=O)c2cccn2C)cc1,0,0.30826536,8460 -228608,CCc1noc(C)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.16485053,16602 -228644,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.26403618,10423 -228663,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.104765184,20750 -228676,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCc1ccccn1,0,0.08538559,21823 -228677,COc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.16811365,16366 -228690,CCOC(=O)c1c2ccccc2[n+]([O-])n1CCO,0,0.27876645,9698 -228691,Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCO)cc1,0,0.48171985,3842 -228700,CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C1CCS(=O)(=O)C1,0,0.0779778,22142 -228743,COCCN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.043262616,23001 -228754,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CC(NC(C)=O)c1ccccc1,0,0.059943594,22738 -228758,NC(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.13326913,18807 -228767,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.27242166,10000 -228771,Cc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)c2ccccc2NCCO)cc1,0,0.14434879,18032 -228776,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC2CCCO2)c1,0,0.48717964,3739 -228777,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.11955125,19774 -228786,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.12182078,19616 -228796,Cc1nnc(SCC(=O)NNC(=O)c2ccco2)s1,0,0.069012955,22495 -228797,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1OC,0,0.52765626,3058 -228840,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.15426777,17347 -228847,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1O,0,0.21285516,13270 -228851,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1,0,0.21406944,13196 -228866,CCCCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.1656902,16539 -228877,Cc1ccc(Cl)c(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.18292293,15310 -228890,CN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccccc1,0,0.19250336,14586 -228902,CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)cc1OCC,0,0.13252868,18863 -228908,CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C,0,0.25249925,10953 -228911,CC1CCC(NC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,0,0.1210176,19663 -228922,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.24675158,11244 -228937,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccccc1,0,0.31585568,8132 -228938,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2ccccc2OC)C1=O,0,0.093390375,21397 -228946,COc1cccc(NC(=O)CN(C)C(=O)COc2cc(C)ccc2Cl)c1,0,0.19692908,14278 -228952,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c2c1,0,0.8019285,376 -228960,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.04938467,22939 -228998,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.12643294,19293 -229015,Cc1cccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1C,0,0.13870692,18430 -229026,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.07561047,22244 -229044,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1083969,20507 -229045,COc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c(OC)c1,0,0.19802628,14196 -229057,NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2[n+]1[O-],0,0.43808347,4743 -229066,CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)NC1C,0,0.22581339,12479 -229071,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.07040296,22446 -229106,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1,0,0.1802518,15499 -229112,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1,0,0.07950322,22088 -229117,Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C,0,0.2060359,13681 -229123,CC(C)CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06296918,22689 -229132,CC1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.032562964,23073 -229155,CC(Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.5674154,2485 -229157,NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.08175526,21990 -229179,N#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,0,0.14295788,18136 -229190,CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(SC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11221894,20257 -229202,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc2ccccc2n1,0,0.24792811,11163 -229203,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.25231603,10960 -229236,CC(OC(=O)/C=C/c1cccc(Cl)c1)C(=O)NC1CCCCC1C,0,0.41636786,5218 -229253,CC(OC(=O)c1ccccc1NCCO)C(=O)NC1CCCCC1C,0,0.15428984,17342 -229260,N#CC1(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CCCCC1,0,0.11195121,20280 -229278,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O,0,0.3497185,6921 -229288,O=C(/C=C/c1cccc(F)c1)NNC(=O)c1ccncc1,0,0.1859858,15066 -229304,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)N2CCOCC2)cc1,0,0.23655973,11833 -229308,COc1ccccc1C(=O)COC(=O)c1cnc(C)cn1,0,0.16404209,16663 -229319,Cc1cc(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c(C)c1,0,0.5912433,2190 -229321,CC(OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1,0,0.12330097,19515 -229328,COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.17977619,15541 -229330,CN(Cc1ccccc1F)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.17392628,15937 -229331,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2cccc(Cl)c2)CC1,0,0.2993602,8816 -229350,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.10974445,20424 -229354,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2c1,0,0.4358977,4795 -229355,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1Cc1ccccc1,0,0.3970026,5706 -229371,COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(OC)c1,0,0.21448597,13173 -229372,O=C(NNC(=O)c1cccs1)c1ccc(Cl)nc1,0,0.19741987,14237 -229374,Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.3545625,6783 -229384,CCOc1ccccc1OCCC(=O)NNC(=O)Cn1nc(C)cc1C,0,0.12879395,19138 -229399,CCOc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1OCC,0,0.06385039,22655 -229403,Cc1ccc(S(=O)(=O)CCC(=O)Nc2sccc2C#N)cc1,0,0.31366894,8225 -229408,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.17162205,16110 -229411,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.06397174,22650 -229418,CN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.112836346,20215 -229420,Cc1ccc(C)c(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2cc(C)ccc2C)c1,0,0.14358422,18089 -229429,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC1CCCCC1,0,0.06006739,22735 -229440,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccn1C,0,0.13167305,18913 -229447,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCCC1C,0,0.11821859,19868 -229452,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.08414619,21885 -229454,CC(C)CN(C(=O)c1ccc(N2CCCC2=O)cc1)C1CCS(=O)(=O)C1,0,0.04339544,22999 -229465,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.033382952,23068 -229488,Cc1nc(Cc2nnc(SCC(=O)N(C)c3ccccc3)o2)cs1,0,0.08329744,21932 -229500,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.16730022,16421 -229510,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.09117041,21517 -229514,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1oc2ccc(OCC)cc2c1C,0,0.5053183,3422 -229522,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,0,0.09050135,21562 -229525,COc1ccccc1-c1nnc(SC(C)C(=O)N2CCOCC2)o1,0,0.07072392,22437 -229526,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NNC(=O)C1COc2ccccc2O1,0,0.11647407,19996 -229531,CCN(CC1COc2ccccc2O1)C(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.1797373,15545 -229534,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC1CC1,0,0.06579049,22602 -229557,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15431695,17340 -229573,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)c(F)c1F,0,0.19621678,14322 -229575,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)c(OC)c1,0,0.2510784,11025 -229578,COc1ccc2oc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c(C)c2c1,0,0.5362937,2924 -229591,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.238535,11718 -229592,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CSC2(C)CCC(=O)N12,0,0.0633238,22673 -229593,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08947267,21615 -229600,O=C(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)Nc1ccc(F)c(F)c1,0,0.062255166,22705 -229613,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.044597026,22989 -229621,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.17317842,15979 -229625,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Br)c1,0,0.15459493,17320 -229627,COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1cccs1,0,0.17201884,16077 -229628,Cc1cccc(OCC(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)c1,0,0.0967556,21199 -229633,C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,0,0.62866426,1736 -229641,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCCC2)cc1,0,0.09712286,21178 -229658,CC1Sc2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2NC1=O,0,0.101921074,20901 -229673,CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24238434,11483 -229686,CCOC(=O)C1=C(COC(=O)c2cccc(Br)c2)NC(=O)NC1C,0,0.28232092,9532 -229704,Cc1csc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)n1,0,0.21727556,12998 -229706,CCN(C(=O)CSc1nc2ccccc2o1)C1CCS(=O)(=O)C1,0,0.10930139,20446 -229711,Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1C,0,0.16724518,16425 -229726,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1ncnc2sc(C)c(C)c12,0,0.31081998,8337 -229736,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC(C)C3)cc2)cc1,0,0.09508138,21304 -229738,CCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.17792043,15672 -229767,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.11534863,20055 -229774,COc1ccc(CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.11556411,20042 -229781,Cc1[nH]c2ccc(C(=O)OCC(=O)NC3(C#N)CCCCC3)cc2c1C,0,0.28673917,9339 -229784,CC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.33913332,7288 -229823,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.20366228,13853 -229848,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1C,0,0.063575596,22663 -229864,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)N(C)C)cc1,0,0.38658905,5930 -229867,CSc1ccccc1NC(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.14487003,17987 -229881,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O,0,0.12933053,19088 -229908,CC1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC(C)O1,0,0.27817982,9718 -229918,Cc1ccccc1COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.20848575,13523 -229924,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.39389816,5774 -229951,CCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10807317,20533 -229955,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.35016453,6908 -229956,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1,0,0.13338546,18804 -229975,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.15742043,17133 -229981,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.040639553,23026 -230028,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14138162,18235 -230036,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.0964148,21210 -230046,Cc1cccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2cccc(C)c2)c1,0,0.06984595,22464 -230051,O=C(NCCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Br)cc1,0,0.07562393,22243 -230072,O=C(COC(=O)Cc1ccc(F)cc1)NC(=O)c1ccccc1,0,0.06956,22475 -230079,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.093538485,21385 -230083,Cc1cc(C)c(OCC(=O)OCC(=O)NCCC2=CCCCC2)c(C)c1,0,0.107974656,20538 -230100,COc1ccccc1C(=O)NCCC(=O)Nc1ccncc1,0,0.07475012,22271 -230123,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1,0,0.13702008,18538 -230137,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2cccc(C)c2C)C1,0,0.13831656,18457 -230151,COCCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09454991,21339 -230166,OC(CNCc1ccccc1)COc1ccccc1,0,0.32924443,7635 -230171,CCn1c(SCC(=O)N(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.07971705,22078 -230175,COc1ccccc1CNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1,0,0.09899625,21070 -230198,CC1CCN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.023647081,23096 -230207,CCc1cccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.1417452,18210 -230208,COc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1,0,0.4838174,3801 -230223,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1,0,0.58920497,2221 -230235,O=C(NCC(c1ccco1)N1CCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.7860337,470 -230256,O=C(COC(=O)c1cccnc1Cl)Nc1nnc(-c2ccccc2)o1,0,0.12114356,19658 -230271,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.17396995,15933 -230273,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.054749593,22834 -230280,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(Cl)cc2)n(C)c1=O,0,0.10993493,20414 -230304,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)N1CCOCC1,0,0.053656016,22863 -230315,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.06841981,22508 -230325,CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCCCC1,0,0.13380711,18782 -230328,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.46485713,4187 -230329,C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1,0,0.07314581,22344 -230337,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14355934,18093 -230354,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCc1ccccc1,0,0.2322595,12096 -230357,OCc1cc(-c2ccccn2)no1,0,0.19343893,14525 -230369,O=C(NCc1cccnc1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,1,0.11378857,20152 -230370,CCCCn1c(N)c(N(CCOC)C(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.115248114,20063 -230411,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1,0,0.12032546,19712 -230416,O=C(Nc1ccccc1N1CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.38202634,6045 -230436,CC(C)CN(C(=O)CCC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.05364845,22864 -230451,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F,0,0.25995272,10626 -230474,Cc1ccc(F)cc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.56047034,2580 -230486,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC,0,0.13690422,18547 -230488,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OCC,0,0.06423602,22641 -230492,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CC1,0,0.15740103,17134 -230520,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1C,0,0.08241189,21965 -230522,CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06669218,22571 -230526,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCC1,0,0.08646281,21779 -230547,Cc1cccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.13971803,18347 -230554,CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)c1ccccc1,0,0.25086373,11038 -230555,Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1,0,0.33859423,7312 -230565,CCOc1ccc(CCNC(=O)COC(=O)C2CC2)cc1OCC,0,0.05876917,22751 -230571,CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09945536,21041 -230576,Cc1ccccc1OCCC(=O)OCC(=O)NCCNC(=O)COC(=O)CCOc1ccccc1C,0,0.036615435,23051 -230580,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1C,0,0.41709918,5210 -230597,CSc1ncccc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.09996507,21016 -230603,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncs1,0,0.0818671,21988 -230607,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1,0,0.08848381,21671 -230619,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2OC)c(=O)[nH]c1=O,0,0.07140559,22413 -230635,CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.35775974,6678 -230641,CC(NC(=O)COC(=O)CSc1ccc(F)cc1)c1ccc(F)cc1,0,0.106418535,20647 -230646,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(OC(F)F)c1,0,0.14806522,17773 -230648,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(F)ccc1F,0,0.14591075,17920 -230653,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccn3)CC2)c(C)c1,0,0.078309424,22128 -230662,CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.10326797,20830 -230680,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccs1,0,0.16159378,16833 -230690,Cc1c(NC(=O)CSC(=S)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.07725393,22183 -230703,O=C(COC(=O)CNC(=O)c1cccs1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.11722043,19932 -230706,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2F)c1,0,0.32139155,7923 -230718,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.23500864,11930 -230722,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.1240269,19458 -230728,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.10734745,20578 -230730,CCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22089654,12766 -230734,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)nc1,0,0.24190898,11516 -230739,COc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nc2cc(Cl)ccc2c1=O,0,0.21496105,13140 -230743,Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.33663934,7365 -230753,CCOC(=O)CN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1,0,0.2086513,13514 -230778,CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06841923,22509 -230780,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.46983263,4070 -230797,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.073480204,22330 -230803,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.23893003,11699 -230806,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.15604724,17231 -230821,CC(C)C(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.06662083,22576 -230844,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1C,0,0.23233323,12090 -230857,O=C(Oc1ccccc1Cl)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.16124406,16857 -230859,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)C1=COCCO1,1,0.7896358,454 -230867,Cc1cc(C)c(OCC(=O)Nc2ccccc2N2CCCCC2)c(C)c1,0,0.73560214,816 -230885,CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OCC,0,0.12545525,19366 -230891,CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.17443423,15905 -230896,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.13922322,18389 -230898,COc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1,0,0.327362,7688 -230917,O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06600085,22595 -230963,CCOc1ccc(N2CC(C(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1,0,0.124124035,19447 -230968,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.24674763,11245 -231003,COc1ccccc1C(=O)NC(=O)CSc1nncs1,0,0.13946372,18370 -231011,CN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.044751123,22988 -231023,CCC(C)N(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.061122157,22718 -231024,CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05686975,22785 -231025,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)cn1,0,0.2898311,9194 -231073,CC(C)n1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.16174176,16822 -231091,CC(Sc1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16584162,16520 -231099,COc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1,0,0.24932715,11110 -231101,CC(=O)Nc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.46971163,4073 -231112,Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(C)ccc2C)cc1,0,0.22520362,12520 -231114,Cc1c(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.10668844,20625 -231130,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)c1,0,0.11691998,19952 -231134,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.15701489,17165 -231140,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)c1,0,0.20252496,13933 -231147,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.11173952,20292 -231156,CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.31459934,8182 -231177,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.07263176,22363 -231205,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Cc1ccccc1,0,0.38501045,5970 -231212,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(Cc2ccccc2)CC1,0,0.09400705,21363 -231230,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.0960031,21240 -231252,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.08356412,21916 -231263,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.17122827,16142 -231264,Cc1ccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.13857374,18439 -231276,COc1cc(NC(=O)CSC(=S)N2CCCC2)c(OC)cc1Cl,0,0.20468351,13784 -231291,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)C1=O,0,0.1357543,18624 -231297,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1,0,0.19542971,14385 -231299,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)C2=O)cc1,0,0.18148713,15427 -231315,O=C(COC(=O)COc1ccc(Cl)cc1)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.08152031,22006 -231327,Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)CCc2ccccc2)cc1,0,0.11259659,20230 -231335,O=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.28812018,9284 -231348,CCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.085573584,21813 -231355,COc1ccc(C(CNC(=O)c2oc3ccc(OC)cc3c2C)N2CCCC2)cc1,0,0.51634914,3240 -231366,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3N3CCCCC3)C2=O)cc1,0,0.26892322,10171 -231373,CN(Cc1cccc(F)c1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.14999351,17641 -231389,CCOc1ncccc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.20809063,13543 -231393,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.14417009,18050 -231400,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCn1nc(C)cc1C,0,0.08509938,21841 -231401,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1,0,0.19481458,14424 -231410,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCCC2)cc1,0,0.09910572,21064 -231415,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1,0,0.17609288,15794 -231426,CC1CN(S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)CC(C)O1,0,0.17474648,15877 -231446,COc1cccc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1OC,0,0.09813356,21117 -231451,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O,0,0.09509109,21302 -231454,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.077986196,22141 -231459,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC1,0,0.13179365,18910 -231461,Cc1csc(SC(C)C(=O)NC2CCCCC2C)n1,0,0.18437423,15199 -231481,Cc1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)c(Br)c1,0,0.22164488,12726 -231484,CN(Cc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.3028874,8687 -231488,COc1ccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1,0,0.27272826,9973 -231489,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.110238254,20391 -231500,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1OCC,0,0.14184925,18202 -231504,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1,0,0.20724279,13591 -231511,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)c3ccccc3Cl)c2)CC1,0,0.31058726,8348 -231515,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.29682225,8907 -231516,O=C(CCC(=O)c1cccs1)NCCc1ccc(F)cc1,0,0.115287624,20059 -231520,O=C(Nc1ccccc1N1CCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14264601,18155 -231558,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCCCC1,0,0.08784776,21710 -231569,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCCC2)ccc1C,0,0.20573469,13708 -231578,COc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1,0,0.08075039,22044 -231593,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCOc1ccccc1,0,0.09043712,21564 -231604,Cc1cccnc1NC(=O)CNC(=O)c1cccs1,0,0.12914151,19100 -231620,Cc1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc1,0,0.40965524,5360 -231621,Cc1c(N(C)S(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14845812,17750 -231626,Cc1ccccc1OCCC(=O)OCC(=O)NC(=O)c1ccccc1,0,0.061201446,22716 -231627,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.124968626,19396 -231629,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14002194,18330 -231632,O=C(COc1ccccc1Cl)NNC(=O)c1ccc2nc[nH]c2c1,0,0.14269045,18151 -231637,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.08735696,21728 -231662,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1329259,18835 -231664,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccnc3)c2)cc1F,1,0.14782035,17791 -231672,CN(CC(=O)Nc1ccccc1Br)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.1583687,17073 -231700,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)c1,0,0.2075856,13573 -231717,COc1ccc(Br)cc1CN(C)C(=O)c1ccccc1OCc1c(C)noc1C,0,0.4928589,3633 -231724,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccccc2C)c(=O)[nH]c1=O,0,0.10141319,20933 -231748,CCCCOc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,0,0.101573996,20922 -231757,Cc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.23583491,11878 -231758,COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.1076349,20559 -231760,CC1CC(C)CN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1,0,0.12799153,19201 -231812,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.048871342,22945 -231813,CCN(CC)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.54129916,2858 -231827,Cc1cc2c(cc1S(=O)(=O)NCCc1ccccc1)NC(=O)CO2,0,0.287935,9298 -231871,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1,0,0.09446653,21341 -231881,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)ncn2C,0,0.26716897,10255 -231885,Cc1ccccc1N1CC(C(=O)N2CC(C)CC(C)C2)CC1=O,0,0.118304454,19855 -231915,CNCC(O)c1ccc(O)c(O)c1,0,0.13071392,18988 -231917,CC(=O)NC(CC(=O)O)C(=O)O,0,0.105550274,20705 -231925,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0,0.15150468,17533 -231932,O=C(N=c1nc2ccccn2s1)c1ccccc1,0,0.33955252,7272 -231938,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,0.4704795,4060 -231943,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0,0.22701041,12416 -231958,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0,0.28860387,9262 -231959,Nc1ncnc2nc[nH]c12,0,0.24194889,11514 -231963,O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,0,0.10907319,20459 -231982,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.39593083,5724 -231992,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.3327048,7505 -232005,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.21848164,12924 -232024,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.3327048,7506 -232040,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1,0,0.86757904,126 -232044,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1,0,0.13678592,18557 -232079,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O,0,0.050287005,22923 -232083,COc1ccc(OCCOC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1,0,0.30296567,8684 -232091,O=C(NCCOc1ccccc1F)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.14103784,18250 -232103,Cc1ccccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.41955972,5159 -232107,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23901674,11691 -232110,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1OC,0,0.07425277,22293 -232111,COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(C)cc3)CC2)cc1OC,0,0.13433936,18724 -232112,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.106320046,20660 -232135,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1cccs1,0,0.036814194,23048 -232139,CC(Sc1ccccc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.24726129,11221 -232149,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)cc1,0,0.107450806,20571 -232158,COc1ccccc1OCCNC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,0,0.13661557,18571 -232162,COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3C)n2)c1,0,0.33715233,7352 -232166,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C,0,0.19776331,14208 -232173,Cc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1C,0,0.19141026,14660 -232174,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.16731238,16417 -232179,CC(=O)c1ccc(OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.23571362,11885 -232194,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.09328749,21406 -232203,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.13655658,18573 -232211,O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCCC(C(F)(F)F)C1,0,0.10324787,20831 -232216,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1,0,0.14661215,17876 -232218,COc1ccccc1NC(=O)C(C)OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21,0,0.14165325,18217 -232241,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.12917641,19097 -232248,O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.14124644,18243 -232262,CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.3584148,6665 -232264,N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.1267449,19274 -232265,CC(Oc1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22533332,12509 -232280,COc1ccccc1C(CNC(=O)COc1cc(C)ccc1Cl)N1CCCC1,0,0.34887052,6961 -232284,COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N1CCCC1,0,0.40499783,5466 -232294,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.15943515,16994 -232304,Cc1cc(NC(=O)CSCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1,0,0.32215285,7900 -232316,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)CC1,0,0.13757506,18502 -232319,CC1CC(C)CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1,0,0.17909677,15597 -232350,O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.26837215,10203 -232358,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.0820568,21978 -232362,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.20613702,13674 -232371,CC1CCC(NC(=O)CSc2nncs2)CC1,0,0.098633386,21093 -232382,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.14653262,17885 -232383,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.14783117,17789 -232392,COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(C)C,0,0.092449196,21448 -232402,COc1cccc(CC(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)c1,0,0.08165151,22001 -232411,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1,0,0.12715429,19253 -232423,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)cc2C1=O,0,0.17457329,15894 -232432,N#CC1(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)CCCCC1,0,0.09874089,21087 -232441,COCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19136634,14664 -232452,Cn1nc(C(=O)NNC(=O)CCc2ccccc2Cl)c2ccccc2c1=O,0,0.26001236,10621 -232467,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.18008673,15517 -232474,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.43630135,4786 -232475,COc1ccccc1C(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.1204046,19705 -232476,COc1cc(SC)ccc1C(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1,0,0.30802572,8468 -232489,CN(C(=O)c1cncc(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19083457,14703 -232491,CCCCCN(C(=O)CCC(=O)OCc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.28136805,9588 -232492,CCCCCN(C(=O)CCC(=O)OCc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.3300157,7605 -232499,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1,0,0.3321843,7524 -232544,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC2=O)c1C,0,0.124989405,19395 -232549,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.05871259,22752 -232570,CCc1noc(C)c1C(=O)NCCc1ccc(F)cc1,0,0.17626423,15783 -232571,CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.30280396,8692 -232576,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1,0,0.10101241,20954 -232611,COc1ccccc1NC(=O)C(C)OC(=O)COc1cccc2c1OC(C)(C)C2,0,0.17933409,15576 -232617,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09723973,21171 -232620,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1,0,0.10021858,21001 -232638,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCC(c3ccco3)N3CCCC3)c2c1,0,0.17683189,15739 -232645,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.2438165,11401 -232653,CCc1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1,0,0.21387912,13206 -232664,O=C(c1cc2ccccc2o1)N1CCOCC1,0,0.100155585,21006 -232693,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccco1,0,0.17087047,16176 -232698,COCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.080154166,22069 -232699,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccco1,0,0.30383042,8644 -232710,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1,0,0.13399439,18757 -232714,COc1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC,0,0.093205504,21410 -232717,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1,0,0.1407661,18265 -232719,Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.10622635,20668 -232730,Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OC(C)C(=O)NC1CC1,0,0.071426,22412 -232741,CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1,0,0.12211547,19594 -232746,Cc1ccc(SCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C,0,0.08827066,21684 -232752,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.2962884,8923 -232755,CCCCn1c(N)c(N(CC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.052763127,22878 -232766,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.10597839,20681 -232774,Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.15821242,17092 -232782,CCOc1ccc(CCNC(=O)COC(=O)c2nccnc2N)cc1OCC,0,0.08302961,21941 -232783,CCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.19035386,14740 -232792,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.099979654,21014 -232799,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14878601,17726 -232803,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.14060561,18284 -232812,COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.20996855,13431 -232831,CC12CCC(=O)N1C(C(=O)NNC(=O)c1cccc(Cl)c1)CS2,0,0.08847084,21674 -232835,CCOC(=O)C1CCCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)C1,0,0.08922397,21624 -232854,O=C(NCC1CCCO1)c1ccccc1OCc1ccc(Cl)cc1,0,0.30396682,8639 -232863,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1,0,0.16780624,16378 -232866,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CSc1ccccc1,0,0.050046816,22930 -232873,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccccc3)CC2)cc1C,0,0.0973781,21162 -232888,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccco1,0,0.090837,21540 -232889,Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(=O)(=O)N(C)C,0,0.17905875,15601 -232890,CCCC(C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.2005422,14045 -232892,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.0921357,21463 -232893,CC1CN(S(=O)(=O)c2cccc(C(=O)NNC(=O)C(C)Oc3ccccc3F)c2)CC(C)O1,0,0.050009448,22933 -232905,Cc1cccc(OCC(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.21255411,13285 -232908,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1OC(=O)c2ccccc21,0,0.1338678,18775 -232912,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.10967236,20426 -232923,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.22406304,12583 -232931,O=C(COC(=O)C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.09036497,21569 -232937,COc1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1,0,0.18628609,15041 -232940,Cc1sc2ncnc(SCC(=O)N3CCCC(C(N)=O)C3)c2c1C,0,0.17766194,15694 -232950,N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2N)CCCCC1,0,0.09763963,21149 -232973,Cc1cc(C)c(OCC(=O)OC(C)C(=O)N2CCc3ccccc32)c(C)c1,0,0.38484755,5972 -232985,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)c(OC)c2)c1,0,0.24168155,11529 -232991,CCc1nc2ccccc2n1CC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.041185234,23024 -233003,Cc1ccnc(NC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.11261006,20228 -233010,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.15288556,17431 -233019,Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2cccc(C)c2C)cs1,0,0.4509857,4451 -233023,Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.12864815,19149 -233043,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CSC2(C)CCC(=O)N12,0,0.119339295,19788 -233044,COc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1OC,0,0.21576062,13093 -233047,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)NC1C,0,0.3182427,8038 -233051,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.11049467,20375 -233053,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1,0,0.077397905,22172 -233057,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2Br)c1,0,0.1977177,14216 -233070,COCCN(C(=O)COC(=O)CCC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10099483,20955 -233098,CN(CC(=O)NNC(=O)Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.11255249,20234 -233114,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.19200069,14621 -233117,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCOc1ccc(C)cc1,0,0.11890806,19814 -233139,COc1ccccc1-n1nnnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12,0,0.16143864,16843 -233146,CCC1CCCCN1C(=O)CCn1c(=O)oc2ccccc21,0,0.18398313,15228 -233161,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)NC1C,0,0.275061,9870 -233190,COc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.08779934,21713 -233198,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.08908805,21635 -233207,CCOc1ccc(C(=O)C(C)OC(=O)c2cnc(C)cn2)cc1,0,0.19926777,14118 -233218,CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.086454295,21780 -233220,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1,0,0.11910491,19801 -233221,CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,0,0.76949245,571 -233224,CC(C)(C)N1CC23C=CC(C[C@@H]2C1=O)O3,0,0.20886359,13503 -233236,CC(C)(C)OC(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.17573863,15823 -233243,CC1O[C@@H](O[C@H](C)CC[C@@H](C)O)C(O)C[C@H]1O,0,0.3896224,5864 -233262,COc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32,0,0.48943907,3687 -233280,Cc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1,0,0.4739094,3989 -233282,CCN(CC)CCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.47400144,3987 -233309,O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1,0,0.12189329,19610 -233337,CCc1noc(C)c1C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04859488,22949 -233343,COc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.11576196,20030 -233345,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.26893693,10169 -233347,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.103700645,20803 -233349,CN1CCN(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CC1,0,0.28116044,9601 -233357,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCS(=O)(=O)C1,0,0.08816514,21693 -233363,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1OCC,0,0.3081594,8463 -233368,CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCc3ccc(F)cc3)c2O1,0,0.10961073,20428 -233369,CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.16554543,16552 -233405,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.21830216,12937 -233439,CCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1,0,0.10531089,20722 -233459,Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1,0,0.8524924,165 -233466,Cc1cc(SCC(=O)OC(C)C(=O)N(C)c2ccccc2)nc2ccccc12,0,0.3437986,7139 -233473,Nc1nccnc1C(=O)OCC(=O)c1ccc[nH]1,0,0.12501569,19393 -233479,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(OCC2CCCO2)cc1,0,0.40442002,5489 -233496,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCCC1,0,0.09570052,21262 -233515,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1csc2c1CCCC2,0,0.18237503,15358 -233521,COc1ccc(N(CCC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.41031468,5346 -233522,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.17091492,16175 -233528,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCSc1ccc(F)cc1,0,0.12655804,19283 -233530,CCCCN(C(=O)C1=COCCO1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11197201,20277 -233538,CC1CCCC(NC(=O)CCNC(=O)c2ccc(Cl)cc2)C1C,0,0.098496184,21102 -233541,Cc1nn(CC(=O)NC(=O)NC2CCCC(C)C2C)c(=O)c(C#N)c1C,0,0.1207854,19674 -233572,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Cl)cc1Cl,0,0.2540985,10880 -233574,COc1ccc2oc(C(=O)OCC(=O)N3CCN(C(C)=O)CC3)c(C)c2c1,0,0.1569079,17173 -233598,COC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)sc(C)c1C,1,0.3630372,6518 -233609,O=C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)OCC(=O)N1CCCC1=O,0,0.07790069,22147 -233619,CC(C)(C)c1ccc(C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.19228359,14603 -233623,Cc1ccc(NC(=O)COC(=O)CCn2c(C)csc2=O)c([N+](=O)[O-])c1,0,0.1171263,19936 -233637,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCC(C)C3)CC2)cc1C,0,0.02696819,23086 -233638,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O,0,0.115351304,20054 -233649,CN(CC(=O)Nc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.18208857,15380 -233652,Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C,0,0.13751274,18504 -233678,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1C,0,0.054442417,22843 -233681,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.14997087,17642 -233683,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.058513444,22757 -233686,Cc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12,0,0.15894815,17032 -233697,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.15164876,17523 -233719,CCOc1cc(C(=O)Nc2ccc(C)cc2O)ccc1OCC(=O)N1CCOCC1,0,0.10869541,20485 -233724,Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,1,0.7569643,673 -233725,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1,0,0.17281145,16009 -233735,COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC,0,0.095894,21250 -233740,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.0657767,22603 -233757,Cc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.48467267,3785 -233759,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nncn1C,0,0.065958135,22596 -233760,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nc[nH]c2c1,0,0.41962746,5155 -233763,Cc1ccc(Cl)c(OC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.21068694,13396 -233779,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1,0,0.18356726,15260 -233784,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.1692284,16298 -233790,COc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F,0,0.15180148,17509 -233798,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1OCC,0,0.22674276,12429 -233802,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.1319264,18899 -233805,CCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.08753742,21719 -233819,C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccccc1)c1ccc2c(c1)OCO2,0,0.053403836,22869 -233821,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1,0,0.19564374,14369 -233823,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.041629422,23021 -233828,CC(Sc1ccccc1)C(=O)NNC(=O)c1ccncc1,0,0.068496816,22507 -233863,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)C1=O,0,0.114524625,20111 -233866,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1OC,0,0.5941606,2153 -233873,CN(CC(=O)NC1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1,0,0.18273808,15328 -233874,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)NC(=O)NC1C,0,0.18328935,15283 -233881,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O,0,0.27071527,10089 -233892,CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCCCC1,0,0.088180035,21690 -233897,COc1ccc(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)cc1,0,0.36976027,6330 -233905,COc1ccccc1CNC(=O)COC(=O)CSc1ccc(F)cc1,0,0.10757048,20563 -233928,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1,0,0.08699427,21749 -233937,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C(=O)C2C)cc1,0,0.17564514,15830 -233942,O=C(COC(=O)c1cc(Br)ccc1O)NC1CCCCCC1,0,0.1284895,19161 -233949,CCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.18958016,14808 -233950,CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.1717791,16102 -233965,COc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c(OC)c1,0,0.35592166,6739 -233978,CCc1cccc2c(C(=O)COC(=O)c3nccnc3N)c[nH]c12,0,0.30810934,8464 -233983,COC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C)c1C,0,0.26347739,10446 -233999,CCc1noc(C)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.61307,1916 -234000,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14712681,17837 -234013,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1,0,0.11015206,20398 -234028,CN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C1CCS(=O)(=O)C1,0,0.100668214,20973 -234048,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1,0,0.06908549,22491 -234078,COc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1,0,0.22553422,12495 -234082,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.16800886,16368 -234114,CCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C1CCS(=O)(=O)C1,0,0.08572507,21806 -234119,COc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCc1ccccc1,0,0.24762903,11182 -234121,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.26235816,10499 -234122,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccccc4Cl)CC3)c2c1C,1,0.4319763,4885 -234128,CC(=O)c1ccc(-c2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.21944298,12861 -234143,O=C(NCc1ccncc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.14638433,17891 -234155,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.053525988,22866 -234172,CCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.11050235,20373 -234188,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.4041562,5498 -234192,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCCC1,0,0.15033369,17619 -234203,CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.11208299,20268 -234204,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.059735067,22742 -234213,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccccc2)CC1,0,0.29952672,8807 -234227,Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.1935619,14520 -234231,CCOC(=O)C1CCN(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)CC1,0,0.024403738,23094 -234242,CNS(=O)(=O)c1cccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.06366957,22661 -234247,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.121839575,19615 -234251,Cc1ccc(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)c(O)c1,0,0.19727112,14246 -234252,Cc1ccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.33698753,7355 -234254,COc1ccc2oc(C(=O)Nc3ccccc3N3CCOCC3)c(C)c2c1,0,0.59815514,2111 -234260,Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.025094168,23092 -234276,COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1OC,0,0.15816367,17097 -234277,O=C(COC(=O)c1cc(Br)ccc1O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10176335,20912 -234281,CC(C)CCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1422435,18179 -234304,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1,0,0.1110376,20333 -234319,CCn1nc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.07616114,22227 -234329,CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10677743,20616 -234343,CC(Sc1nnc(-c2ccccc2F)n1N)C(=O)NCC1CCCO1,0,0.045585714,22982 -234349,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl,0,0.11441995,20123 -234352,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.07284414,22360 -234359,CC(=O)Nc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.35322583,6821 -234360,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ccc2c(c1)OCCO2,0,0.16904412,16309 -234363,CCc1noc(C)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.19741337,14238 -234367,CCC(C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.111992076,20276 -234374,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.090384945,21568 -234384,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.13234764,18876 -234387,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07054737,22444 -234395,COCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.13837735,18452 -234400,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1,0,0.1777247,15690 -234410,CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17782047,15679 -234418,Cc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.13500552,18670 -234447,N#CC1(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1,0,0.16348775,16706 -234448,Cc1ccc(N2CC(C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1,0,0.06533641,22612 -234459,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1=O,0,0.10401683,20785 -234470,O=C(COc1ccc2c(c1)CCC2)Nc1ccccn1,0,0.16977452,16257 -234472,Cc1ccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.11143036,20311 -234488,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.06612516,22589 -234489,COc1cccc(CC(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)c1,0,0.07623475,22224 -234492,O=C(COC(=O)C1=COCCO1)NC1CCCCC1,0,0.11008263,20402 -234517,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3ccccc3F)CC1)CS2,0,0.057610102,22775 -234533,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OC)c(OC)c2)NC(=O)NC1C,0,0.18828979,14907 -234537,O=C(c1cc(Cl)nc2ccccc12)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,0,0.57815874,2348 -234543,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NCc2ccccc2)c1C,0,0.24242197,11480 -234553,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14103183,18251 -234564,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NNC(=O)c1ccccc1O,0,0.48678714,3749 -234568,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(OCc2ccccc2)c(OC)c1,0,0.3420657,7190 -234586,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.09860677,21095 -234592,Cc1cccc(NC(=O)CSCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.1318773,18903 -234616,COCCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.03856386,23039 -234621,COc1ccc2oc(C(=O)OCC(=O)N3CC(C)CC(C)C3)c(C)c2c1,0,0.1907803,14711 -234626,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCS(=O)(=O)C1,0,0.05083467,22913 -234651,CCOc1ccc(NC(=O)COc2ccc(C(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)cc2OC)cc1,0,0.4066475,5420 -234661,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.110410884,20383 -234671,CCCCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1,0,0.12341514,19510 -234675,COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.077922285,22145 -234687,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.13312209,18815 -234693,COc1ccc(C(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1,0,0.23034355,12209 -234706,O=C(CSc1ccc(Br)cc1)NCC(c1ccco1)N1CCCCC1,0,0.36893728,6363 -234717,CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.16126685,16854 -234774,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnccn2)c(=O)n(C)c1=O,0,0.17190887,16084 -234794,COc1ccccc1C(=O)NC(CCSC)C(=O)NCCCSc1ccccc1,0,0.13499591,18673 -234795,COc1ccc(C(CNC(=O)c2ccc(C)o2)N2CCOCC2)cc1,0,0.22892629,12301 -234797,O=C(COc1ccccc1)NCC(c1ccco1)N1CCCCC1,0,0.3073017,8497 -234808,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F,0,0.16767327,16390 -234840,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1,0,0.15996781,16941 -234842,O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCCCC1,0,0.1589509,17031 -234867,COc1ccccc1CNC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.1263197,19302 -234870,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)cc2C1=O,0,0.21512347,13134 -234879,Cc1cc(NC(=O)COC(=O)CNC(=O)c2cccs2)c([N+](=O)[O-])cc1C,0,0.14466463,18002 -234884,CCC(Oc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.116293095,20008 -234907,COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.30369622,8647 -234909,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12,0,0.42737338,4975 -234934,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.15495573,17300 -234939,O=C(COC(=O)Cc1ccccc1F)NCCNC(=O)COC(=O)Cc1ccccc1F,0,0.022431295,23098 -234940,O=C(COC(=O)c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.10808249,20531 -234960,CSc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1,0,0.0970386,21185 -234965,CC(C)CN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0566244,22792 -234967,O=C(NNC(=O)c1ccccc1O)c1cc2ccccc2o1,0,0.3282672,7662 -234977,Cc1c(C(=O)NCC2CCCO2)oc2ccc(Br)cc12,0,0.2751376,9865 -234979,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.23038818,12203 -234980,COc1ccccc1OCCNC(=O)C(CCSC)NC(=O)c1ccccc1Cl,0,0.1100299,20409 -234992,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NCc1ccco1,0,0.114436835,20122 -235002,N#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1,0,0.17273948,16014 -235003,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2cccs2)cc1,0,0.11827025,19861 -235018,O=C(COC(=O)/C=C/c1ccccc1)NCCNC(=O)COC(=O)/C=C/c1ccccc1,0,0.2495927,11093 -235032,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.089104,21633 -235033,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.1432405,18118 -235040,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.06704145,22551 -235041,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.15195203,17495 -235046,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.08934569,21619 -235062,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.13460204,18705 -235074,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.08463602,21856 -235078,Nc1cc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(N)c3)CC2)ccc1Cl,0,0.26489368,10373 -235081,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.38490102,5971 -235083,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.2788646,9689 -235096,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.6416426,1594 -235107,CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.0813911,22011 -235112,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0,0.49282262,3634 -235121,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0,0.18349607,15268 -235155,COCCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15944651,16991 -235175,CC1(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CC1(Cl)Cl,0,0.16325822,16719 -235177,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.060586996,22728 -235189,COc1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OC(F)F,0,0.22537705,12507 -235207,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.13005736,19034 -235215,Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,1,0.20318626,13887 -235238,Cc1ccccc1C(OCCN(C)C)c1ccccc1,0,0.32552385,7754 -235239,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.14847541,17745 -235241,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.35356715,6813 -235246,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,0,0.34955335,6927 -235258,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0,0.16283564,16754 -235259,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0,0.38998252,5849 -235261,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.09473386,21321 -235270,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(N)n1,0,0.15282942,17433 -235297,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.046324708,22972 -235298,CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccccc2)sc(C(=O)NC)c1C,0,0.1703702,16215 -235301,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)cc1[N+](=O)[O-],0,0.20708765,13607 -235314,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1,0,0.09623441,21223 -235326,Cc1cccc(C)c1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.559845,2590 -235340,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.46906623,4087 -235342,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.12894355,19122 -235350,CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1,0,0.3477007,7005 -235364,O=C(CSc1nc2[nH]c(=O)[nH]c(=O)c2s1)Nc1cccc(F)c1,0,0.18063858,15481 -235368,Cc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)[nH]c(=O)c2c1C,0,0.3260749,7729 -235397,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.1302936,19013 -235403,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1,0,0.102462485,20871 -235407,CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.04720732,22961 -235412,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.20320043,13886 -235413,Cc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.3347899,7431 -235416,CC(C)CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10358843,20807 -235417,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NC1CCCCCC1,0,0.05672286,22789 -235432,CCOc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.31032434,8364 -235437,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nn12,0,0.31088448,8332 -235444,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.18102406,15452 -235456,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.1659444,16514 -235460,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.12430762,19435 -235484,Cc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccccc3)nc2n1,0,0.055402115,22820 -235496,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0,0.76180804,645 -235503,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1,0,0.1094244,20440 -235508,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nccs1,0,0.25245503,10955 -235510,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17647065,15771 -235526,CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11171664,20294 -235536,Nc1nnc(SCC(=O)NNC(=O)c2ccccc2)s1,0,0.09158631,21491 -235616,Oc1cccc(Nc2ccccc2)c1,0,0.33598107,7388 -235622,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0,0.48779047,3721 -235626,O=NN1CCCCC1,0,0.19937527,14112 -235630,COc1ccc(C=O)cc1,0,0.32115456,7929 -235635,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,0,0.19163755,14643 -235636,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,0,0.13048813,19002 -235654,CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1,0,0.013544681,23099 -235660,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1,0,0.06256341,22699 -235674,COc1cccc(NC(=O)C2CCC2)c1,0,0.19532625,14391 -235681,O=C(Nc1cccc(Cl)c1)C1CCCCC1,0,0.25206435,10973 -235686,O=C(Nc1cccc(Cl)c1)c1ccccc1,0,0.30749443,8489 -235707,Cn1c(-c2ccccc2F)cc2onc(-c3ccccc3)c2c1=O,0,0.57728595,2360 -235749,O=C1CCCCC1,0,0.20747668,13580 -235759,CCOC(=O)C(C)C(C)=O,0,0.18734048,14971 -235771,Nc1c(Cl)cc(-c2cn(CCC(=O)O)c(-c3ccc(Cl)nc3)n2)cc1Cl,0,0.7817075,497 -235782,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.23652759,11835 -235791,COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc(OC)c1OC,0,0.41697112,5213 -235804,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.43147787,4897 -235806,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.37875095,6118 -235807,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.44575477,4570 -235812,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,1,0.7945539,429 -235822,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.3659647,6446 -235851,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1,0,0.16208458,16802 -235856,C[C@H]1CN=C(N(C)C)N1CCC1CCCCC1,0,0.19608803,14338 -235859,CCCCCCCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.52012235,3173 -235877,CN(C)C1=NCCN1CCCC1CCCC1,0,0.18564098,15089 -235883,CCCCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.18614113,15053 -235918,Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.85872304,143 -235933,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,0,0.22763486,12381 -235944,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,0,0.38108766,6072 -235949,CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O,0,0.31777644,8057 -235951,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,0,0.6481185,1517 -235959,CC(=O)c1cc2ccccc2oc1=O,0,0.22789177,12362 -235965,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,0,0.2954248,8974 -235967,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,0,0.24158353,11537 -235971,CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@H](C2[C@H]5O)N3[C@@H]1O,0,0.3490228,6951 -235973,CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.27213722,10017 -235987,CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.45874274,4303 -236001,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0,0.24921758,11115 -236008,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0,0.18171805,15410 -236027,C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1,0,0.21690717,13022 -236036,CC(CNC1CCCCC1)OC(=O)c1ccccc1,0,0.24594155,11289 -236040,COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1,0,0.29063237,9166 -236059,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1,1,0.8942666,76 -236074,c1ccc([C@H]2CN3CCSC3=N2)cc1,0,0.23257138,12079 -236088,OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O,0,0.5396152,2878 -236090,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,0,0.2023045,13949 -236099,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,0,0.5369584,2916 -236106,Cc1c(O)c(=O)n(-c2ccccc2)n1C,0,0.24833743,11150 -236113,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.12604044,19318 -236115,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0,0.5323796,2986 -236138,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.21191004,13328 -236157,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.367224,6410 -236161,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,1,0.2599872,10623 -236186,CN(C)C1=NCCN1CC1CCCCCC1,0,0.13537243,18649 -236201,CC(C)(C)c1o[nH]c(=O)c1CC(N)C(=O)O,0,0.17683059,15740 -236239,COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12,0,0.26086476,10578 -236247,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,0,0.1414982,18229 -236258,CCCCCCCN1CCN=C1N(C)C,0,0.25878352,10676 -236264,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,0,0.31426936,8196 -236275,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,0,0.26613882,10304 -236284,NCCc1ccn[nH]1,0,0.14797746,17779 -236295,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0,0.31777644,8058 -236385,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.20233174,13947 -236397,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.19620728,14324 -236405,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.21203268,13320 -236423,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(F)c(F)c(F)c(F)c3F)c2)cc1,1,0.5647149,2517 -236437,COc1ccc(CC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1OC,0,0.11175457,20291 -236438,CN(C(=S)NC(=O)C1CC1)c1ccc(O)cc1,0,0.2256286,12489 -236451,CCCc1cc(=O)[nH]c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)n1,0,0.13114391,18965 -236490,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.06460033,22628 -236495,Cc1sc2ncnc(SCC(=O)N3CCOCC3)c2c1C,0,0.1874609,14962 -236504,O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1Cl,0,0.13067403,18989 -236518,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.09789713,21134 -236527,COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.06263643,22695 -236528,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.0865615,21776 -236529,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1S(N)(=O)=O,0,0.12044369,19700 -236534,CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)NCc1ccco1,0,0.07934615,22094 -236546,Cc1ccsc1C(=O)OCC(=O)NC1CCCCC1C,0,0.120391056,19707 -236553,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCCCC1,0,0.1368747,18552 -236561,Cc1ccc(C)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.13100885,18975 -236598,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1,0,0.28739727,9324 -236603,Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)o1,0,0.191422,14659 -236635,CC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)nc1C,0,0.23318636,12043 -236640,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2)cc1,0,0.29291043,9086 -236647,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCCCC1,0,0.06953369,22476 -236657,Cc1c(NC(=O)CSc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C,0,0.21347968,13240 -236666,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O,0,0.08920049,21626 -236671,CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.29313728,9075 -236684,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1,0,0.29731822,8893 -236689,CSc1nc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(C)n2n1,0,0.16495958,16590 -236694,CCN1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccccc2)CC1,0,0.44438314,4601 -236706,COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.15112491,17563 -236713,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1c(Cl)cccc1Cl,0,0.06908381,22492 -236714,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1876788,14945 -236720,NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,0,0.084180675,21881 -236729,Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20289442,13905 -236750,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1ccncc1,0,0.07001836,22459 -236752,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.12171916,19623 -236759,Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.09511044,21300 -236760,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F,0,0.13872062,18429 -236780,COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.21341024,13246 -236784,N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.116063535,20020 -236798,O=C(C1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.062059365,22708 -236799,O=C1CCCN1C(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.10987093,20418 -236819,COc1ccccc1N1CCN(C(=O)CCNC(=O)c2ccco2)CC1,0,0.13996632,18335 -236846,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.13536353,18650 -236859,COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12584412,19333 -236860,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.19610041,14336 -236873,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1,0,0.2399807,11642 -236878,CSc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)cc1,0,0.18582876,15075 -236883,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1OC,0,0.08530937,21828 -236917,N#Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.17248236,16041 -236920,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.11913048,19798 -236962,CCCCn1c(N)c(N(C)C(=O)c2ccc(-n3cccn3)cc2)c(=O)[nH]c1=O,0,0.13504389,18667 -236965,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,1,0.337,7354 -236974,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccc2c(c1)OCO2,0,0.07082875,22431 -236980,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.14481771,17991 -236990,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(C)C(=O)Nc1ccc(F)cc1,0,0.033783227,23066 -237006,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.11910275,19802 -237009,COc1cc(Cl)c(C)cc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1498532,17650 -237012,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C,0,0.124014005,19459 -237021,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.16315198,16728 -237061,CC1CCCN(C(=O)CSc2nnc3ccccn23)C1,0,0.026655858,23089 -237069,CC(Sc1ncccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.14704482,17840 -237072,Nc1c(C(=O)CSc2nnc(-c3ccccc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.110801235,20349 -237083,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.44310856,4640 -237128,CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCCCCC1,0,0.08993922,21592 -237133,O=C(CNc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.0801523,22070 -237136,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)cc1F,0,0.30317542,8677 -237139,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.1339522,18765 -237141,COC(=O)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc([N+](=O)[O-])c1,0,0.29546586,8971 -237154,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.3213278,7926 -237156,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C,0,0.40207526,5553 -237171,COc1ccc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.19405733,14487 -237176,O=C(COC(=O)c1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.14946555,17676 -237185,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.23948908,11665 -237190,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2cccn2)cc1,0,0.1459433,17919 -237202,CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1cccc(C(F)(F)F)c1,0,0.20638782,13651 -237234,O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccnn1C1CCCC1,0,0.113034934,20203 -237235,CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C1CCS(=O)(=O)C1,0,0.16395327,16668 -237240,Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1,0,0.22115324,12753 -237252,COc1cccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.51162046,3313 -237256,CC1CCCC(NC(=O)NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)C1C,0,0.10624787,20667 -237258,COc1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.07617722,22226 -237279,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1C(=O)O,0,0.37891716,6114 -237295,CCOc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1,1,0.7664315,602 -237320,CC1CCCCC1NC(=O)Cn1cnc2sccc2c1=O,0,0.114388645,20126 -237322,COc1ccccc1OCC(=O)Nc1ncc(C)s1,0,0.24001904,11637 -237327,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1F,0,0.1202534,19718 -237333,COc1ccccc1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.13184255,18906 -237336,CN(C)S(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.08077157,22039 -237349,Cc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.17997997,15525 -237354,O=C(NCC1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1,0,0.46257818,4230 -237358,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1,0,0.3007467,8761 -237376,N#Cc1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.09311023,21415 -237395,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.06393415,22653 -237404,COc1ccc(-c2nc(NC(=O)c3c(C)noc3C)sc2C)cc1,0,0.6987201,1081 -237423,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.4293909,4938 -237424,CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.0550708,22828 -237428,N#Cc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.07602834,22231 -237434,CCC(Oc1ccccc1)C(=O)NN1C(=O)NC(C)(CC)C1=O,0,0.036012206,23054 -237440,O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1ccccc1,0,0.053961266,22858 -237455,COc1ccccc1OCCNC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.05079324,22914 -237474,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.103390425,20818 -237479,COc1ccccc1C(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.18886925,14859 -237501,Cc1ccc(S(=O)(=O)Nc2ncnc3sccc23)cc1C,0,0.42946205,4936 -237531,CCCN(C(=O)C(NC(=O)c1ccccc1)C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13864942,18436 -237539,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.1771056,15719 -237540,CCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12368731,19484 -237542,CCN(Cc1ccccc1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.20327841,13877 -237548,CCOc1ccc(NC(=O)C(C)NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCC1,0,0.1854589,15107 -237550,COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.20866954,13513 -237566,N#Cc1ccc(COC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,0,0.06691728,22555 -237575,CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.031654954,23079 -237587,CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.40156823,5571 -237611,COc1ccc(CNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.105419256,20712 -237619,Cc1c(C(=O)NCc2ccccn2)oc2c(Cl)cccc12,0,0.4013197,5576 -237620,Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1,0,0.17185423,16090 -237621,COc1ccccc1C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)N1CCCC1,0,0.14514413,17970 -237634,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1,0,0.14942244,17680 -237640,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2C)CC1,0,0.26716986,10254 -237642,O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.13321361,18811 -237657,Cc1cc(C)c(OCC(=O)NCC2COc3ccccc3O2)c(C)c1,0,0.41339085,5282 -237678,C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.07654481,22209 -237679,CN(Cc1ccccc1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14590324,17921 -237680,Cc1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.23346026,12020 -237688,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,0,0.08961874,21612 -237697,O=C(Nc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.17820148,15663 -237705,Cc1ccc(C)c(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.08077209,22038 -237713,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCSc4ccccc43)CC2)cc1,0,0.1345088,18708 -237716,COc1ccccc1C(CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)N1CCCC1,0,0.14226542,18176 -237717,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.120023146,19730 -237741,O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccccc2)CC1,0,0.13184707,18904 -237752,O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)OCO2,0,0.11703091,19943 -237765,Cc1noc(C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.23393235,11985 -237784,COc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.27555108,9845 -237785,Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.12288627,19533 -237790,CC(NC(=O)c1ccccc1Cl)C(=O)NCc1cccs1,0,0.14224556,18178 -237795,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.3035113,8665 -237836,CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O,0,0.16091062,16878 -237846,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccco1,0,0.09516612,21298 -237848,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.3629167,6522 -237855,O=C(COC(=O)c1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2,0,0.33867353,7311 -237857,Cc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.32345822,7830 -237876,COc1ccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.16367576,16689 -237878,N#Cc1ccccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23608829,11859 -237884,O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.11151795,20308 -237910,CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.26338163,10457 -237914,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(F)cccc1Cl,0,0.32094908,7939 -237938,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1,0,0.116122656,20017 -237954,Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1,0,0.24226493,11493 -237967,CC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.106479496,20642 -237968,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.3389577,7304 -237970,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCN2CCOCC2)c1,0,0.1989593,14137 -237983,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c(C)c1,0,0.5282683,3042 -238003,Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.16259319,16767 -238012,Cc1c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)cccc1[N+](=O)[O-],0,0.28410938,9445 -238023,Cc1ccccc1OCCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15222633,17474 -238028,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)c2)CC1,0,0.5305754,3006 -238029,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.22409923,12580 -238044,O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.13088998,18978 -238055,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCCOc2ccccc2)cc1OCC,0,0.33333677,7485 -238080,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.12913997,19102 -238082,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)COc1ccccc1Cl,0,0.10508451,20735 -238085,Cc1noc(C)c1COc1ccc(C(=O)N2CC(C)CC(C)C2)cc1,0,0.23831186,11729 -238111,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.16898766,16311 -238127,COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.09139344,21504 -238130,COCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12893014,19124 -238137,O=C(COc1ccccc1)NCC(=O)N1CCCC(C(F)(F)F)C1,0,0.05209892,22893 -238190,Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(C(F)(F)F)ccc4OCC(F)(F)F)CC3)c2c1C,0,0.76553106,607 -238222,CCOc1ccc(NC(=O)CN(C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1OCC,0,0.0778278,22149 -238230,COc1ccc(C2=NCCn3nc4ccccc4c32)cc1,0,0.5190919,3183 -238239,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.30439502,8616 -238242,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.3222888,7893 -238245,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.23818384,11737 -238255,Cc1ccc(CN2CC(C(=O)NC3CCCC(C)C3C)CC2=O)cc1,0,0.1578825,17111 -238306,COc1ccccc1C(CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.2492039,11116 -238318,CCOc1ccc(OCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.09445315,21342 -238323,CN(Cc1ccccc1F)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.20289573,13904 -238348,O=C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc(F)c(F)c1,0,0.060005482,22736 -238359,O=C(NCCOc1ccccc1)c1ccccc1SCC(=O)N1CCCC1,0,0.116674535,19978 -238366,COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.12668817,19277 -238397,CC(OC(=O)C1=COCCO1)C(=O)NC1CCCCC1C,0,0.15121463,17556 -238437,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.11903943,19805 -238438,COc1ccccc1NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc1ccc(C)cc1,0,0.14473659,17998 -238449,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.10035716,20992 -238452,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.0791327,22101 -238454,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(Cl)ccc1Cl,0,0.33318117,7490 -238463,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.36093923,6581 -238476,Cc1ccccc1C(=O)NCC(=O)OCC(=O)NC(C)C1CC2CCC1C2,0,0.074913815,22264 -238487,COc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCCCC3)c2c1,0,0.62075704,1816 -238497,CC(OC(=O)CC(C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.31070405,8342 -238502,CCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.15731986,17142 -238528,O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1ccc(=O)[nH]c1,0,0.3232575,7843 -238533,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)NC(=O)NC1C,0,0.18923321,14827 -238536,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.3012904,8744 -238544,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.3838078,5998 -238558,CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1,0,0.16721193,16427 -238593,COc1ccc(C(CNC(=O)c2cccn2C)N2CCOCC2)cc1,0,0.1794386,15567 -238598,N#Cc1ccsc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1269938,19263 -238602,COCCN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13566639,18629 -238610,COc1ccc(CCN2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1OC,0,0.1390805,18402 -238615,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,0,0.11322868,20184 -238629,CCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.046121996,22975 -238644,COc1cccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)c1,0,0.18971802,14799 -238646,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.08383926,21901 -238663,COc1ccc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)cc1Cl,0,0.27668694,9789 -238696,COc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC,0,0.35136366,6864 -238715,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.13634443,18584 -238754,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1,0,0.30365825,8652 -238764,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.2757584,9838 -238765,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N3CCCCC3)c2)c1,0,0.60942495,1963 -238766,Cc1cccc(Oc2ccccc2NC(=O)C2=COCCO2)c1,0,0.34608665,7063 -238768,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)cnc3ccccc32)cc1OCC,0,0.12892568,19125 -238776,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(C)C)CC1,0,0.0961477,21229 -238788,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(COc2ccccc2)cc1,0,0.32552618,7753 -238795,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(C(N)=O)cc3)ccc12,0,0.31551817,8145 -238811,CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1,0,0.16235544,16784 -238814,COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.14741933,17819 -238820,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NNC(=O)c1ccc(Cl)cc1,0,0.046884157,22965 -238821,CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)NCC1CCCO1,0,0.11468699,20098 -238827,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C1=O,0,0.1484251,17752 -238835,CCOC(=O)C1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.10349708,20812 -238837,COc1ccccc1OCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.18152323,15423 -238846,Cc1cc(C(=O)NCC(=O)OC(C)C(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.033867188,23064 -238850,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)cc1,0,0.12370858,19482 -238853,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1,0,0.12245087,19572 -238854,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NNC(=O)c1ccccc1Cl,0,0.15508781,17292 -238857,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.0932179,21409 -238861,COc1ccc(C(CNC(=O)c2oc3ccccc3c2C)N2CCCC2)cc1,0,0.573381,2415 -238863,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CC3C)CC2)c(C)c1,0,0.06188674,22712 -238877,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13373515,18787 -238898,CC1CCc2sc(C(=O)NCC3CCCO3)cc2C1,0,0.22390915,12594 -238913,COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)c(OC)c1,0,0.2909194,9155 -238924,COc1ccc(CN(C)C(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC,0,0.18862955,14877 -238928,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NC1(C#N)CCCCC1,0,0.11489802,20082 -238929,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccccc2OCc2c(C)noc2C)ccc1C,0,0.39681497,5707 -238945,Cc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1,0,0.41086912,5332 -238951,CCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.048799243,22947 -238953,CCOC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc(C(=O)N(C)C)c1C,0,0.09474672,21318 -238966,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1,0,0.24485855,11343 -238968,Cc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.27392232,9924 -238981,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1,0,0.12894753,19121 -238991,COc1ccccc1C(CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCC1,0,0.11265511,20223 -239000,COc1cc(OC)cc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.09307753,21417 -239018,CC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CC1,0,0.1308418,18982 -239022,Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1C,0,0.21649559,13051 -239048,COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1OC,0,0.2698396,10136 -239060,COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1OC,0,0.2910356,9153 -239077,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCO2,0,0.055764534,22812 -239085,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)(C3)C2,0,0.110081926,20403 -239092,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(C)CC3(Cl)Cl)CC2)c(C)c1,0,0.052396588,22888 -239100,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)C1,0,0.0947398,21320 -239118,CCc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.14375848,18076 -239138,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1,0,0.15953155,16983 -239152,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)no1,0,0.05662957,22791 -239157,Cc1cccc(NC(=O)CCC(=O)N2CCOCC2)n1,0,0.05256623,22881 -239158,CCOC(=O)Cc1csc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)n1,0,0.065364495,22610 -239206,CC(OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)N(C)c1ccccc1,0,0.37607843,6184 -239208,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.040182937,23032 -239222,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccncc1,0,0.12172166,19622 -239229,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1CCCO1,0,0.3360993,7382 -239237,Cc1ccsc1C(=O)NC1CCCCC1C,0,0.19125664,14668 -239239,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,1,0.44168198,4667 -239241,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.24123025,11559 -239249,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.08605951,21794 -239257,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.052771997,22877 -239258,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1,0,0.15621288,17222 -239266,COc1cc(OC)cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.24286339,11457 -239281,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.28762054,9313 -239282,CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccncc1,0,0.09702531,21187 -239289,O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.30593476,8540 -239294,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.061027203,22719 -239327,CCC1CCc2sc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)cc2C1,0,0.2086055,13516 -239332,COc1ccccc1C(CNC(=O)C(CCSC)NC(=O)c1ccccc1Cl)N1CCCC1,0,0.11347992,20168 -239340,Cc1occc1C(=O)NNC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.09605896,21238 -239355,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCNC(=O)c1ccccc1OC,0,0.1128818,20213 -239369,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1,0,0.28422254,9441 -239377,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)C1,0,0.08558956,21811 -239379,Cc1cccnc1NC(=O)CNC(=O)C1CCCCC1,0,0.096762605,21197 -239386,CCN(C(=O)COC(=O)CSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.055531166,22816 -239416,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC1)(C3)C2,0,0.09189235,21476 -239441,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)cc1,0,0.16069473,16890 -239445,Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.40609446,5435 -239451,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.24757683,11186 -239459,CC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.065693535,22605 -239491,Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1,0,0.13968335,18349 -239493,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)C)c2)c1,0,0.20797816,13552 -239499,CCCCn1c(N)c(N(CCOC)C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)[nH]c1=O,0,0.05146989,22902 -239510,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.2897142,9202 -239515,O=C(Nc1cccc(F)c1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.19827332,14183 -239524,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.08806893,21697 -239528,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCO2)c1,0,0.18752989,14957 -239538,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)s1,0,0.16241387,16779 -239544,Cc1cccc(NC(=O)CN2CCN(C(=O)COc3cccc(Br)c3)CC2)c1C,0,0.18278797,15323 -239545,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1,0,0.10116871,20946 -239569,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.14771852,17798 -239571,Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1Br,1,0.36804608,6383 -239575,COCc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12,0,0.56247836,2556 -239590,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1,0,0.10126774,20940 -239610,COc1cccc(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.1409857,18253 -239615,CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N1CCCC1,0,0.110829726,20345 -239619,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1,0,0.11633713,20004 -239638,CC(OC(=O)C1=COCCO1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.2254415,12502 -239643,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.2808591,9622 -239663,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1Cl,0,0.11546615,20048 -239667,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.110705614,20357 -239695,C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(SC)c2)cs1,0,0.24106818,11568 -239698,COc1ccc(C)cc1N1CC(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)CC1=O,0,0.43404213,4834 -239704,Nc1nc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(Nc2ccccc2)n1,0,0.3591296,6638 -239715,COc1ccccc1C(=O)NCCC(=O)NC1CCC(C)CC1,0,0.054362416,22847 -239719,O=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCCC1,0,0.3165713,8107 -239731,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.23769419,11773 -239734,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12640017,19296 -239735,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)C1CCCCC1,0,0.14062282,18281 -239741,CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)ccc1Cl,0,0.16995259,16246 -239753,Cc1c(C(=O)Nc2nccs2)oc2ccc(F)cc12,0,0.52124584,3159 -239770,CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1,0,0.17678902,15748 -239775,CC(C)CC1NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.10695295,20604 -239784,Cc1ccccc1CN(C)C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.22617607,12459 -239788,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.3901661,5846 -239799,CC(C)CN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13150609,18936 -239801,CC(Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2,0,0.14379889,18074 -239815,Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1,0,0.42942676,4937 -239852,Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl,0,0.13484204,18684 -239877,O=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1,0,0.074158184,22297 -239883,CCc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.3270161,7696 -239890,COc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.29617897,8930 -239896,CCOc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.32360855,7822 -239899,COc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc(OC)c1C,0,0.39496925,5750 -239954,NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1Cl,0,0.19459894,14440 -239959,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)s1,0,0.3514153,6863 -239968,Cc1cccc(OCC(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.31802073,8048 -239989,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.16126075,16855 -239995,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.2351662,11923 -240003,COCCn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.12023363,19719 -240027,Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)o1,0,0.1329829,18827 -240028,CC(=O)NCc1ccc(C(=O)COC(=O)COc2ccccc2)s1,0,0.10914729,20455 -240033,CCC(CC)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.103756584,20800 -240039,CC(CCc1ccccc1)NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.09725239,21170 -240049,Cc1ccc(C)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.20141234,13997 -240062,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.12029184,19715 -240064,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccs1,0,0.238837,11702 -240068,COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.15492772,17303 -240071,CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccncc2)cc1,0,0.12040861,19704 -240086,CC(NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1cccc(Cl)c1,0,0.15454677,17329 -240105,O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.14432633,18034 -240108,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCCC1,0,0.092484735,21446 -240110,O=C(COc1cccc(F)c1)Nc1nc(-c2cccnc2)cs1,0,0.24197909,11511 -240115,COc1ccc(OCCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12415873,19444 -240123,CC(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.14717513,17834 -240129,Cc1ccc(NC(=O)NC(=O)CN2CCC(C(N)=O)CC2)c(C)c1,0,0.14039491,18302 -240142,CC1CCCCC1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.092496075,21445 -240146,CC(C)CN(C(=O)CSc1nncn1C)C1CCS(=O)(=O)C1,0,0.050076395,22929 -240164,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cccnc12,0,0.3675447,6400 -240166,CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.15297115,17424 -240176,COc1cccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.07167712,22400 -240193,CN(CC(=O)Nc1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21,0,0.2378068,11761 -240195,COc1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c(OC)c1,0,0.08553563,21814 -240199,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09494776,21309 -240204,Cc1cccc(OCC(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.23664105,11824 -240213,Cc1ccc(NC(=O)Cc2nc(CN(C)CC(=O)Nc3ccc(C)cc3)cs2)cc1,0,0.22616324,12461 -240235,CC1CCCC(NC(=O)CSc2nncs2)C1C,0,0.18602563,15063 -240240,Cc1ccc(CNC(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.15557112,17264 -240250,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccc(N(C)C)c1)C2=O,0,0.09804898,21124 -240256,Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1,0,0.027300486,23085 -240262,COc1ccc(C(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)N2CCOCC2)cc1,0,0.23917681,11680 -240269,COc1cccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.45626783,4360 -240273,COc1cc(NC(=O)C(C)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1,0,0.079314984,22097 -240277,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,0,0.19471319,14431 -240283,CCCCn1c(N)c(N(CC)C(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.08050678,22055 -240290,COc1cccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1OC,0,0.06433187,22638 -240299,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C,0,0.42689362,4989 -240306,COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.38127935,6067 -240321,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Cl)N2CCOCC2)cc1,0,0.2621283,10508 -240342,CCN1CCN(c2ccccc2NC(=O)C(C)Oc2ccc(C(C)=O)cc2)CC1,0,0.2262233,12456 -240348,Cc1cnc(NC(=O)CC2OC(=O)c3ccccc32)s1,0,0.31307644,8243 -240350,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.12957588,19073 -240351,Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1,0,0.18458743,15183 -240364,CC(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c1,0,0.18019387,15507 -240373,COc1ccccc1N1CCN(C(=O)CSc2nnnn2C2CC2)CC1,0,0.10118538,20945 -240378,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O,0,0.15370162,17387 -240379,CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1,0,0.7032866,1044 -240382,COc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.1942719,14472 -240415,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.12946136,19080 -240423,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)C(=O)N(C(C)C)C1=O)CC2,0,0.09716348,21176 -240426,CC1CCC2(CC1)NC(=O)N(NC(=O)CCc1c[nH]c3ccccc13)C2=O,0,0.09607275,21237 -240440,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.092691936,21434 -240449,CCSc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1,0,0.2191443,12886 -240458,CC1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1C(C)C,0,0.097915575,21133 -240466,Cn1c(CC(=O)NNC(=O)c2ccccc2F)nc2ccccc21,0,0.14393663,18065 -240470,CCOc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15940455,16996 -240474,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(F)cc2F)C1,0,0.18563543,15091 -240482,COc1cc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc(OC)c1OC,0,0.39661857,5713 -240484,N#CC1(NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCCC1,0,0.19125485,14669 -240491,COc1ccccc1Nc1nnc(SCC(=O)NC2CC2)s1,0,0.17549688,15835 -240506,[NH-]C1CCCCC1[NH-],0,0.19578266,14360 -240515,O=C(O)c1cccnc1C(=O)O,0,0.121210694,19653 -240527,CCOc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4cccc(C(C)=O)c4)C3=O)CC2)cc1,0,0.1670468,16439 -240531,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.16766702,16392 -240558,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.32542714,7757 -240560,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.114741825,20093 -240565,COc1ccccc1C(C)NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C,0,0.077692844,22160 -240574,O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1,0,0.2332138,12041 -240576,COc1ccc(NC(=O)Cn2c(C)csc2=O)c(OC)c1,0,0.1386901,18432 -240583,Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C,0,0.16924495,16296 -240601,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(c3ncccn3)CC1)C2=O,0,0.07284512,22359 -240604,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1,0,0.10392092,20790 -240620,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1,0,0.11648727,19993 -240624,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccccc2)cc1,0,0.09166201,21487 -240644,COc1cccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)c1,0,0.18500236,15143 -240646,CCCCCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.1007093,20971 -240657,CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.18135343,15434 -240669,CCN(c1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O,0,0.19558078,14374 -240675,Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.19702365,14271 -240676,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O,0,0.052354507,22891 -240680,COc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.49394614,3615 -240694,COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1,0,0.3506795,6889 -240709,On1ccccc1=S,1,0.20931533,13475 -240715,Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)c1C,0,0.29564106,8957 -240717,CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1,0,0.07422031,22294 -240727,O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.2830469,9488 -240759,O=C(O)C1(C(=O)O)CCC1,0,0.17671636,15755 -240762,COc1cc(SC)ccc1C(=O)N(C)CC(=O)Nc1cccc2ccccc12,0,0.32048383,7957 -240766,CC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.19517283,14399 -240776,Cc1ccc(-n2nnnc2SCC(=O)NCC2CCCO2)cc1C,0,0.119356744,19786 -240795,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.14736323,17823 -240803,O=C(COc1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23732932,11792 -240807,CC(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.22729881,12403 -240815,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.2723603,10003 -240821,O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(CCO)CC1,0,0.517585,3202 -240829,CC(=O)c1ccc(OCCCC(=O)NCc2nnc3ccccn23)cc1,0,0.114682205,20099 -240836,O=C(OCC(=O)N1CCCC1)c1c[nH]c2ccccc12,0,0.0992969,21055 -240854,O=C(COc1cccnc1[N+](=O)[O-])Nc1ncc(Cl)cc1Cl,0,0.28876492,9254 -240862,O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC1CCS(=O)(=O)C1,0,0.125289,19374 -240908,COc1ccc(C(=O)NCC(c2ccccc2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14302844,18129 -240917,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.27256092,9986 -240945,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.17196189,16080 -240946,Cn1cccc1C(=O)OCc1cc(-c2ccco2)on1,0,0.2062764,13660 -240958,COc1ccccc1OCC(=O)OCc1cc(-c2ccco2)on1,0,0.2571149,10745 -240981,CC(C)CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.0502965,22922 -240984,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.113491625,20166 -240998,O=C(NCCc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.20594202,13690 -241002,CC1CCCCC1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.12150848,19636 -241006,COCCN(CCOC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.087821364,21712 -241010,N[C@@H]1C[C@H]1c1ccccc1,0,0.23641363,11839 -241025,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12371479,19480 -241030,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1,0,0.29709902,8899 -241036,Cc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.2270363,12414 -241038,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)C3CCC(C)CC3)C2=O)cc1,0,0.20011495,14067 -241039,COC(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13161215,18921 -241061,Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1,0,0.19083084,14704 -241091,Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c2ccccc2n1,0,0.20921327,13480 -241102,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCCCC2)cc1,0,0.18015385,15511 -241129,CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.105988175,20680 -241137,COc1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.1253735,19370 -241140,Cc1ccc(C(=O)COC(=O)c2cccc(O)c2)s1,0,0.28322962,9474 -241144,CCc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.090549186,21556 -241160,COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NC(C)c2ccccn2)cc1,0,0.16858067,16343 -241167,COc1ccc(CNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.05415311,22854 -241168,COc1ccccc1CNC(=O)COC(=O)c1sc(C)nc1C,0,0.11199861,20274 -241183,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.073797144,22308 -241199,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1,0,0.26371992,10435 -241203,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1F,0,0.11568875,20034 -241204,N#CCCN(C(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.30096355,8756 -241213,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.18535379,15111 -241216,COc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cn1,0,0.20738047,13584 -241221,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1=NN(c2ccccc2)C(=O)CC1,0,0.16908728,16307 -241232,O=C1CC(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1F,0,0.13178201,18912 -241274,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1cccnc1,0,0.0428862,23006 -241289,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3F)ccc2OC)cc1,0,0.3390145,7298 -241303,COc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1,0,0.13850616,18447 -241306,COc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.09313366,21414 -241310,NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1,0,0.07772063,22157 -241333,COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC,0,0.14681232,17861 -241335,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1,0,0.3005872,8763 -241345,COc1ccccc1Nc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.19828436,14180 -241355,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)NC2(CCCCC2C)C1=O,0,0.06813654,22517 -241357,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C,0,0.14430457,18035 -241375,COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.1377647,18494 -241398,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,0,0.19079849,14708 -241405,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c1,0,0.14216834,18184 -241420,Cc1ccc(OCCNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.10208488,20891 -241423,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.24531123,11323 -241426,O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OCCO2,0,0.30571932,8553 -241427,Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.25334257,10913 -241440,CCOc1ccc(NC(=O)C(C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1,0,0.12490741,19399 -241459,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)c(F)c2)C1,0,0.09368151,21379 -241462,Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.4816752,3844 -241463,Cc1ccccc1CSc1nc2ccccc2c(=O)n1C,0,0.48685053,3748 -241469,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccc2c(c1)CCC2,0,0.21132682,13355 -241510,Cc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)c(OC(F)F)c1,0,0.2480304,11159 -241512,c1ccc(CSc2nc3ncccn3n2)cc1,0,0.13599189,18608 -241513,CC(=O)Nc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.06474645,22623 -241542,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.1526596,17445 -241555,COc1cc(OC)cc(C(=O)NCCCCCCNC(=O)c2cc(OC)cc(OC)c2)c1,0,0.47330233,4002 -241569,COc1cc2ccccc2cc1C(=O)N1CCc2ccccc21,1,0.73150563,836 -241574,O=C(Nc1cccc(C(F)(F)F)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.16309829,16733 -241575,COc1cc(C(=O)OCC(=O)c2ccccc2)cc2c1OCCO2,0,0.2200087,12830 -241581,COc1ccc(C(=O)COC(=O)/C=C/c2ccco2)cc1F,0,0.2996826,8798 -241592,COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2)cc1,0,0.3940504,5769 -241599,O=C(O)/C(=C\c1cccc(O)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.28849587,9268 -241608,Cc1noc(C)c1C(=O)OC(C)C(=O)N1CCc2ccccc21,0,0.25005278,11079 -241624,O=C(Nc1ccc2c(c1)CCC2)c1cc(F)cc(F)c1,0,0.46406624,4205 -241644,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3cccc(C)c3)CC2)cc1,0,0.07675676,22200 -241650,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)s1,0,0.17161684,16111 -241652,COc1cccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.0629547,22690 -241681,CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1,0,0.20459515,13790 -241683,N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.085100085,21840 -241711,Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)c(C)c1,0,0.82508004,267 -241712,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncn[nH]3)CC2)cc1,0,0.07859494,22120 -241733,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccccc2)cc1F,0,0.10552282,20706 -241739,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.030317437,23082 -241748,O=C(C[n+]1ccccc1)N/N=C/c1ccc(C(=O)O)cc1,0,0.13813548,18471 -241749,Cc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.45705658,4343 -241761,COc1ccc(-c2cc(=O)[nH]c3ccccc23)cc1,0,0.677636,1236 -241763,CC(=O)Oc1cccc(/C=N\NC(=O)C(=O)N/N=C/c2cccc(OC(C)=O)c2)c1,0,0.5818654,2304 -241810,COc1ccc(CN(C)CC(=O)NC(=O)NC2CCCCC2)cc1,0,0.13582242,18621 -241824,O=C1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2N1,0,0.21626996,13067 -241828,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.09918826,21059 -241835,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.17213105,16069 -241849,Cn1c(N)c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(C)c1=O,0,0.0735547,22324 -241869,COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.093441255,21392 -241881,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Br)o1,0,0.27822968,9716 -241884,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(C)CC(=O)Nc1ccccc1Br,0,0.12483886,19400 -241920,CC(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.46667364,4141 -241922,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1,0,0.3530125,6828 -241933,CC1(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1(Cl)Cl,0,0.07928071,22098 -241942,Cc1nc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C,0,0.15978436,16961 -241945,CC(Oc1cccnc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1,0,0.2874517,9321 -241975,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.150038,17639 -241987,CC1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.034598846,23061 -241988,COc1ccc(CCNC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.111476995,20309 -241990,COc1ccc(OC)c(NC(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)c1,0,0.10054788,20980 -241991,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)cccc2C)c1C,0,0.31685564,8091 -241993,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(Cl)c1Cl,0,0.20992109,13435 -241997,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2782137,9717 -242008,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.07368363,22318 -242011,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.09967418,21028 -242019,COc1cc2ccccc2cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.12886076,19131 -242020,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC2CCS(=O)(=O)C2)n[nH]1,0,0.1297315,19063 -242021,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.14203775,18192 -242043,CN(CCOc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.14540932,17950 -242063,COc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.11218175,20260 -242064,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F,0,0.088778645,21654 -242067,O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccccc1,0,0.26190624,10526 -242082,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1,0,0.38296655,6021 -242090,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1CCCCC1,0,0.11585131,20027 -242092,CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1,0,0.15121908,17555 -242096,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1C,0,0.15095153,17580 -242097,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.17031261,16219 -242109,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.12438575,19427 -242116,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.106936164,20606 -242120,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.114554554,20106 -242125,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1,0,0.150271,17624 -242150,C/C(=N\NC(=O)c1ccncc1)c1ccc(N2CCOCC2)cc1,0,0.28240028,9528 -242155,CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)Cc1ccccc1Cl,0,0.150992,17575 -242169,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.25193864,10979 -242202,COc1ccc(OC)c(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.111330464,20321 -242222,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.12722315,19250 -242227,CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,0,0.18771479,14942 -242231,O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2c(c1)OCO2,0,0.24210927,11505 -242232,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1F,0,0.11162374,20300 -242242,COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.094913,21312 -242249,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3CCCCC3)c2)cc1,0,0.14079173,18264 -242270,Cc1c(C(=O)N2CCN(Cc3cccs3)CC2)oc2ccccc12,0,0.34393027,7132 -242271,CC(NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccs1,0,0.18356273,15261 -242278,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1Cl,0,0.40922284,5367 -242283,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2C)cc1,0,0.5145516,3273 -242293,Cc1ccc2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2c1,0,0.117851265,19890 -242296,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1,0,0.30274433,8697 -242298,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.1508366,17586 -242301,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCCCCC1,0,0.09352565,21388 -242305,O=C(CN1C(=O)NC(c2ccc(F)cc2)C1=O)Nc1ccc2c(c1)OCCO2,0,0.1874947,14961 -242323,CCC(c1nnc(SCC(=O)Nc2cc(C)on2)o1)N(C)C,0,0.11734727,19925 -242337,COCCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1284194,19166 -242353,O=C(Cc1coc2cc(O)ccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.28934687,9232 -242355,Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.14191326,18201 -242357,CC1CCCCN1C(=O)COC(=O)c1ccc2ccccc2n1,0,0.17687331,15738 -242363,CC(C)N(C(=O)CN1CCN(C(=O)C2COc3ccccc3O2)CC1)C(C)C,0,0.14421575,18046 -242368,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1,0,0.16818006,16363 -242378,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.1122586,20254 -242384,Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)no1,0,0.14815333,17763 -242388,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.3043021,8621 -242393,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14801371,17776 -242397,COc1ccc(C(=O)Nc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.05442974,22844 -242399,CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)C1CCS(=O)(=O)C1,0,0.060933482,22721 -242413,CC(=O)c1ccccc1NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.08889036,21645 -242414,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)ccc1Br,0,0.19712248,14263 -242437,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(F)cc1C,0,0.1854323,15109 -242440,Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1,0,0.110686176,20358 -242443,CC1CCCCC1NC(=O)COC(=O)c1cccn1C,0,0.1395299,18363 -242446,CC(OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NCc1ccccc1,0,0.24174228,11525 -242458,CCCCN(C(=O)c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09876032,21086 -242471,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1,0,0.06196812,22709 -242477,COc1ccccc1C(=O)NCCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.05851127,22758 -242480,Cc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.2836071,9465 -242494,CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c(=O)n(C)c1=O,0,0.10422619,20774 -242517,CCOc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.12111675,19659 -242518,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC1CC1,0,0.15289062,17430 -242519,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1)CS2,0,0.103638254,20804 -242528,NS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,0,0.16327392,16718 -242540,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.7247984,886 -242544,CC(C)N(CCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O)C(C)C,0,0.25784734,10712 -242551,CC(C)CCN(C(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18900302,14848 -242569,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.17350891,15962 -242572,O=C(CN1CCCC1c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.2392667,11674 -242578,O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCCC1,0,0.121048026,19661 -242587,Cc1c(NS(=O)(=O)c2cc(C(=O)NC(C)c3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.16924588,16295 -242589,CCN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1,0,0.3992018,5645 -242597,CCN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.16555217,16551 -242614,COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)CC2)cc1,0,0.08796054,21702 -242627,CCCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.0507429,22915 -242710,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.1284446,19165 -242711,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)cc1,0,0.12326236,19516 -242726,C=CCn1c(SCC(=O)N2CC(C)OC(C)C2)nnc1-c1ccncc1,0,0.07987825,22074 -242744,Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.45853674,4309 -242745,NS(=O)(=O)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1,0,0.08376122,21906 -242755,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.124558136,19415 -242756,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1C#N,0,0.11890946,19813 -242766,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)NCCC1=CCCCC1,0,0.09938945,21047 -242782,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCOCC1,0,0.048199415,22952 -242786,CC(NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.09143824,21500 -242791,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ncccn2)CC1,0,0.09749931,21155 -242793,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1480197,17774 -242812,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NC1CCCC1,0,0.12394861,19464 -242813,Cn1nc(C(=O)OCC(=O)c2ccc(Br)cc2)c2ccccc2c1=O,0,0.13559096,18633 -242816,CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.21496429,13139 -242818,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)ccc1OCc1c(C)noc1C,0,0.3312154,7552 -242838,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccccc3)ccc2N2CCOCC2)cc1,0,0.3115743,8308 -242839,COc1ccccc1N1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1,0,0.2657463,10324 -242844,CCOc1cc(C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCCC1,0,0.12004523,19728 -242911,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,0,0.1872997,14974 -242912,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.10428264,20772 -242935,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.15715292,17154 -242948,CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.09597939,21242 -242959,Cc1ccccc1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1,0,0.4092189,5368 -242971,CC1CCCCC1NC(=O)COC(=O)c1ccc2ncsc2c1,0,0.2050305,13765 -242980,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.10238316,20875 -242992,O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.1606576,16894 -243008,CN(CC(=O)Nc1ccccc1Cl)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.3020506,8719 -243045,CCCN(CC1CC1)C(=O)COC(=O)c1oc2ccc(OCC)cc2c1C,0,0.39618167,5722 -243081,COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1,0,0.2809038,9618 -243117,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccccc1,0,0.10997654,20411 -243121,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCCCC1,0,0.18993175,14779 -243128,COc1ccccc1C(=O)Nc1ccc(OC(C)C(=O)N2CCOCC2)cc1,0,0.098101646,21121 -243129,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.09746671,21157 -243141,CC(=O)c1cccc(OCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.16602516,16509 -243144,CCNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1,0,0.17746738,15703 -243153,COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1,0,0.15486538,17307 -243169,Cc1ccccc1NC(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.4322127,4878 -243182,O=C(NCc1ccccc1CN1CCCCC1)c1ccccc1N1CCCC1=O,0,0.19442374,14459 -243189,CCC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.08199052,21981 -243192,CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.08341811,21925 -243203,COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.13192253,18900 -243227,Cc1cc(OCC(=O)Nc2ccccc2N2CCOCC2)c(C(C)C)cc1Cl,0,0.4062874,5430 -243229,O=C(O)/C(=C\c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.3939955,5771 -243266,Cc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)n1CC1CCCO1,0,0.24300192,11449 -243281,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(Cl)nc1)CC2,0,0.39366347,5781 -243294,CCCN(C(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1,0,0.56976855,2462 -243296,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)c1,0,0.226618,12440 -243297,CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.11658824,19988 -243302,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.14266065,18153 -243305,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2ccccc2n1,0,0.26022112,10608 -243308,CCCN(C(=O)Cc1csc(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.2296246,12257 -243309,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccncc1,0,0.15526222,17285 -243312,CC(=O)c1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,0,0.68559337,1170 -243329,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.20314516,13890 -243331,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.123469226,19501 -243333,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NC(C)c2ccccn2)c1,0,0.2942642,9029 -243343,CC(OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.32331744,7836 -243349,CCOc1ccc(N2CC(C(=O)Nc3cc(OCC)c(N4CCOCC4)cc3OCC)CC2=O)cc1,0,0.24561423,11308 -243370,O=C(Cn1cnc2ccc(Cl)cc2c1=O)NC1CCS(=O)(=O)C1,0,0.12053396,19689 -243379,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)s1,0,0.5189066,3184 -243380,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1,0,0.28709212,9332 -243384,O=C(NCCc1ccc(OC(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.19426075,14473 -243385,CCn1nnc2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc21,0,0.081947565,21984 -243392,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(N)n2)ccc1C,0,0.18390536,15233 -243450,COc1ccc(CNC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)cc1OC,0,0.105272055,20725 -243458,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.17094834,16171 -243470,COc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16104092,16869 -243472,Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.1456,17934 -243496,CC(C)Oc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.25651386,10772 -243500,Cc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.50817627,3368 -243505,Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.22529894,12512 -243510,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cn1,0,0.19477196,14425 -243522,COc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)c1,0,0.12248421,19567 -243534,CC(C)Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.17109469,16154 -243548,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1,0,0.31089544,8331 -243552,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)cc1,0,0.1442792,18037 -243592,CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.2908662,9157 -243623,COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2N2CCCCC2)CC1=O,0,0.42382118,5059 -243629,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.19853924,14165 -243632,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc21,0,0.14703299,17841 -243638,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)cc1,0,0.20091812,14030 -243641,CC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.1257179,19343 -243650,N#CC1(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)CCCCC1,0,0.24745186,11202 -243663,Cc1nc(SCC(=O)NC2(C#N)CCCC2)n(CC(C)C)c1C,0,0.11241795,20240 -243673,COC(=O)Cc1ccc(OCC(=O)NC2CCCC2)cc1,0,0.11883758,19818 -243675,COc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1,0,0.10592966,20683 -243678,COc1ccc(CNC(=O)C(C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.20240699,13941 -243686,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1,0,0.49512815,3593 -243695,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccco2)n1C,0,0.07324348,22339 -243701,COc1ccccc1N(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.10268892,20857 -243714,Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.16102755,16870 -243715,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C1CC1,0,0.18842228,14897 -243743,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.15641116,17204 -243758,CCc1ccc(CN(C)C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.14098392,18254 -243766,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.10781381,20547 -243767,CCC(C)c1ccc(NC(=O)COC(=O)CCNC(=O)c2ccco2)cc1,0,0.07556958,22245 -243793,Cc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.18163086,15415 -243816,CC1(c2ccccc2)NC(=O)N(CC(=O)NCC2CCCO2)C1=O,0,0.07526017,22252 -243838,Cc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N1CCCCC1,0,0.0930341,21420 -243841,CCc1ccc(NC(=O)C(C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.13301358,18826 -243852,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.1582944,17081 -243853,COC(=O)c1ccc(COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.18215632,15379 -243856,NC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.098081835,21122 -243871,Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.10007264,21011 -243917,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.1256891,19345 -243919,CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NC1CCCCC1,0,0.0736929,22317 -243920,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NC(C)(C#N)C1CC1,0,0.12472001,19408 -243921,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.16195121,16811 -243970,CC1CCCN(CC(=O)NC(=O)NC2CCCCC2)C1,0,0.12785482,19208 -243974,CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)CC1,0,0.579136,2340 -244002,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c1C,0,0.2549528,10841 -244011,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1cccc(Cl)c1,0,0.2486028,11139 -244027,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br,0,0.09063614,21552 -244031,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)c1cccs1,0,0.105364,20719 -244034,CC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.1218739,19611 -244047,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2ccsc2)cc1OCC,0,0.1539327,17369 -244077,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2,0,0.15154795,17528 -244085,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.09047676,21563 -244097,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1c(F)cccc1F,0,0.07886672,22109 -244119,c1ccc2nc(N3CCNCC3)ccc2c1,0,0.2681696,10215 -244122,COc1cc(CCN)ccc1O,0,0.21796146,12957 -244125,N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O,0,0.042432174,23015 -244152,CC(=O)C[C@@H]1C[C@@H](C)CC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1,0,0.15022233,17626 -244180,Cn1ccc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.26343477,10450 -244194,Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.12426937,19437 -244206,O=C(C[n+]1ccccc1)N/N=C/c1cc(Br)ccc1F,0,0.28960758,9218 -244211,O=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1,0,0.3737273,6234 -244227,CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21,0,0.6291137,1729 -244234,O=C(Nc1nccs1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.44927022,4493 -244246,N[C@@H](CCC(=O)[O-])C(=O)O,0,0.15635163,17216 -244247,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1,1,0.30896133,8425 -244253,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,0,0.13283186,18846 -244275,O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1O,0,0.10081143,20963 -244304,CC1(C)CC(NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC(C)(C)N1,0,0.2356144,11894 -244322,O=C(COC(=O)c1ccc(O)cc1O)Nc1cccc2ccccc12,0,0.45445892,4399 -244332,O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.2382566,11733 -244379,COc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.118664205,19831 -244381,Cc1cccc(OC(C)C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.16224307,16791 -244388,COc1ccc(C(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1,0,0.08144442,22008 -244390,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.075536676,22246 -244406,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.20789936,13555 -244410,COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.16555797,16550 -244420,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cn1,0,0.23756015,11785 -244426,O=C(c1ccc2nccnc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.5836394,2285 -244435,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.08576159,21804 -244456,O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13798408,18480 -244461,O=C(NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.11553742,20044 -244466,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.17507385,15864 -244480,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccccc1OC(F)F,0,0.1831215,15298 -244492,O=C(CCc1nc(-c2ccccc2)no1)Nc1cccc(C(=O)NC2CC2)c1,0,0.09753414,21153 -244511,O=C(COc1ccccc1F)OCC(=O)N1CCc2ccccc21,0,0.09009434,21586 -244512,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1,0,0.13478972,18688 -244516,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.072683536,22362 -244530,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(F)cc1,0,0.13495095,18677 -244573,COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC,0,0.39103562,5830 -244591,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.19761091,14225 -244594,CCc1ccc(OC)c(S(=O)(=O)NCc2cccs2)c1,0,0.19832969,14179 -244602,O=C(NCc1ccncc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.07759415,22163 -244605,COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.28058913,9634 -244606,Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1O,0,0.26852223,10192 -244611,Cc1occc1-c1nnc(SCC(=O)NC2CCC(C)CC2)o1,0,0.09091386,21534 -244613,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1,0,0.5020488,3472 -244615,O=S(=O)(c1cccc(Br)c1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.639062,1614 -244646,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.21573907,13095 -244654,COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.17445105,15902 -244665,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.1671167,16433 -244687,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.16172309,16824 -244707,CCCN(CC1CC1)C(=S)NC(=O)c1cc(Br)ccc1Cl,0,0.37504146,6205 -244709,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.12565656,19348 -244716,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl,0,0.09733709,21165 -244730,CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.40432978,5491 -244732,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCC1,0,0.14196748,18198 -244744,N#Cc1ccccc1OCC(=O)NCc1ccccc1CN1CCCC1,0,0.25427172,10871 -244758,Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1C,0,0.19107407,14684 -244765,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)C2CCCO2)c1,0,0.26616454,10297 -244766,C=CCN(C(=O)CSc1nnnn1C)c1nc(-c2ccccc2)cs1,0,0.14727667,17830 -244770,CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1,0,0.18475331,15168 -244775,O=C(CSc1nnc(-c2ccco2)o1)NCCc1ccccc1,0,0.12399689,19461 -244785,N#Cc1ccc(CN2CCN(C(=O)c3cc(Cl)c4c(c3)OCCO4)CC2)cc1,0,0.42801484,4966 -244798,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.15945561,16990 -244807,Cn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C(F)(F)F,0,0.07804855,22137 -244815,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.14632446,17895 -244816,O=C(NCC1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.29635522,8917 -244837,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.15463856,17318 -244844,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c1,0,0.10746706,20570 -244891,O=C(c1cnc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.4968601,3564 -244908,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCc2ccccc2)C1,0,0.21531905,13117 -244915,CCn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.124735884,19407 -244927,CC1CCCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.039164968,23036 -244928,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.082592286,21956 -244932,Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.15112983,17561 -244979,CNc1snc(C)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.30441457,8615 -245001,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11126181,20326 -245011,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.09554341,21271 -245023,CCNC(=O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.10898751,20467 -245042,COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])cc1OC,0,0.04635243,22971 -245048,CC(C)N(C(=O)COC(=O)c1ccc(Cl)s1)c1ccccc1,0,0.3986056,5663 -245052,CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)ccc1O,0,0.11139407,20312 -245059,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(C(F)(F)F)cc2)cs1,0,0.4545654,4397 -245065,CC(Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.11403764,20142 -245082,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccc(OC)cc3)CC2)cc1,0,0.1424004,18168 -245119,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.62465507,1776 -245136,O=C(OC1CCOC1=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.87527597,110 -245147,CN(CC(=O)Nc1cc(Cl)ccc1C#N)C1CCS(=O)(=O)C1,0,0.13826512,18460 -245154,CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.11215568,20263 -245177,CC(Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13382216,18779 -245212,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(N2CCOCC2)cc1,0,0.099318214,21053 -245214,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccccn1,0,0.06899006,22497 -245225,Cc1ccccc1NC(=O)Cc1nc(CN(C)CC(=O)Nc2cccc(F)c2)cs1,0,0.21578255,13090 -245228,CCCn1c(N)c(C(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(=O)n(C)c1=O,0,0.37668866,6174 -245231,COc1ccccc1NC(=O)COC(=O)COc1ccccc1F,0,0.059511635,22745 -245233,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.21433991,13181 -245234,O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1,0,0.11908962,19803 -245235,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1N1CCOCC1,0,0.17593199,15810 -245246,Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(NC(=O)c2ccccc2C)C(C)C)cs1,0,0.24676017,11242 -245248,Cc1c(Cl)cccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.11923407,19792 -245254,CC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.07223872,22379 -245257,O=C(COc1ccccc1F)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.2291484,12283 -245270,O=C(C1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(c2ccccc2)CC1,0,0.1558712,17240 -245275,O=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCCC1,0,0.2608043,10581 -245276,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21492648,13142 -245279,Cc1ccccc1NC(=O)COC(=O)CC1CCCC1,0,0.08493018,21848 -245287,O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.1086266,20489 -245300,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.16419528,16655 -245307,NC(=O)C1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1,0,0.37688005,6170 -245317,COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1,1,0.8482105,174 -245320,COc1ccccc1CN(C)C(=O)COC(=O)c1cc(C)oc1C,0,0.095501885,21275 -245370,N#CCSc1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.18953727,14811 -245371,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1,0,0.18574855,15080 -245379,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.12386337,19471 -245385,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccccc1,0,0.13940746,18375 -245400,O=C(CSc1nnc(Nc2ccccc2)s1)NCC1CCCO1,0,0.1487821,17727 -245417,Cc1cc(C)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.2381584,11739 -245422,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)c1C,0,0.2039476,13826 -245439,Cc1cc(C)cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.12018038,19722 -245454,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1,0,0.114520535,20115 -245458,COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.18250921,15348 -245465,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CCCCC1,0,0.14327356,18116 -245481,CC(C)n1ncc2c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc(C3CC3)nc21,0,0.41266546,5291 -245486,Cc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.15956677,16980 -245495,O=C(CCCSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.13446234,18711 -245521,Cc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22061546,12793 -245528,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1cccc(F)c1,0,0.32180214,7915 -245542,Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.18198408,15387 -245544,Cc1cccc(OCC(=O)OCC(=O)NCC2CCCO2)c1C,0,0.06680516,22563 -245546,N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.49033254,3673 -245554,COc1ccc(CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.20193864,13965 -245556,O=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.26479316,10382 -245559,O=C(NCCc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,0,0.20149334,13993 -245590,CN(C(=O)CN1C(=O)c2cccc(N)c2C1=O)C1CCCCC1,0,0.2281567,12344 -245605,COc1ccccc1C(C)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.27014703,10121 -245607,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CC1,0,0.10383862,20797 -245609,Cc1cc(C)cc(-c2nnc(SCC(=O)NCC3CCCO3)o2)c1,0,0.11504616,20075 -245614,COc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1,0,0.33911192,7292 -245617,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)n1,0,0.12211469,19595 -245623,N#Cc1ccc(OCC(=O)NC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.05172164,22896 -245624,O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.14497805,17979 -245632,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CC1,0,0.19398025,14497 -245641,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,0,0.32191095,7911 -245644,O=C(Cn1nnc(-c2ccccc2)n1)NC(=O)NC1CCCC1,0,0.11684087,19962 -245681,C[C@H](NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.1367714,18558 -245696,Cc1cc(C(=O)OCC(=O)NC2CCCC2)c2ccccc2n1,0,0.13951455,18367 -245711,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.14249602,18161 -245715,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCCCC3C)C1=O)CC2,0,0.11487196,20086 -245719,Cc1occc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.13161516,18920 -245737,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12204915,19599 -245743,CC1CCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.23080486,12181 -245766,COc1ccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1,0,0.266621,10276 -245819,CC1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)CC1,0,0.09349162,21390 -245820,COc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)c(OC)c1,0,0.11836846,19851 -245833,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C(F)(F)F,0,0.11631637,20006 -245837,O=C(O)c1ccn(CSc2cc(Cl)ccc2Cl)n1,0,0.14551133,17940 -245846,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15946196,16988 -245852,COc1ccc(CC(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CCOCC1,0,0.1656918,16538 -245861,O=C(COc1ccc(Cl)cc1Cl)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.19874595,14157 -245875,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1S(N)(=O)=O,0,0.2102605,13414 -245904,Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F,0,0.13086964,18980 -245912,Cc1cccc(NC(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1C,0,0.2922902,9102 -245947,O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.1877615,14940 -245962,CCc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(OC)cc1,0,0.08465656,21855 -245986,O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccccc1Cl,0,0.3896523,5861 -245993,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.25856233,10683 -246003,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1,0,0.24099292,11574 -246028,O=C(COc1ccc(Br)cc1)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.18919122,14831 -246033,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.081172384,22019 -246038,COc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)c([N+](=O)[O-])c1,0,0.084035054,21889 -246041,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.16318288,16726 -246065,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCCCO2,0,0.30361962,8654 -246079,O=C(NCCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Cl)cc1,0,0.22842504,12325 -246080,COc1ccc(CNC(=O)COC(=O)c2cc3ccccc3o2)cc1,0,0.13463405,18701 -246091,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCNC2=O)c1,0,0.10434209,20764 -246098,O=C(COC(=O)c1ccc(O)cc1)NCC1COc2ccccc2O1,0,0.15989992,16948 -246107,Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1,0,0.6022954,2041 -246114,N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.3259982,7734 -246120,CCc1nnc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)s1,0,0.44796774,4526 -246160,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1,0,0.18577248,15078 -246170,Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)o1,0,0.28798023,9293 -246171,CC1(NC(=O)/C=C/c2nc3ccccc3s2)CCS(=O)(=O)C1,0,0.53570825,2935 -246172,CCOC(=O)C1=C(COC(=O)COc2cccc(C)c2C)NC(=O)NC1C,0,0.19234894,14595 -246199,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.31075972,8340 -246206,O=S(=O)(NCC(c1ccco1)N1CCCCC1)c1cccc(C(F)(F)F)c1,0,0.29237157,9097 -246210,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC(C)C4)CC2)cc1,0,0.21479699,13151 -246241,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccccc1,0,0.19669658,14293 -246242,Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.124780685,19405 -246268,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.42914864,4941 -246270,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1OC,0,0.13737972,18519 -246278,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.20334607,13873 -246290,O=C(Cn1ccc(C(F)(F)F)n1)NNC(=O)c1ccco1,0,0.101503156,20927 -246300,CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1,0,0.033035867,23069 -246309,Cc1ccc(C)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.38480654,5973 -246317,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O,0,0.2879713,9294 -246319,NC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.084006116,21892 -246347,O=C(CNC(=O)c1ccc(Br)o1)OCc1ccc(Br)cc1,0,0.19836259,14175 -246360,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1C(C)C,0,0.48803392,3714 -246367,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.21558262,13104 -246376,COc1cc2c(cc1OC)CN(C(=O)CSc1ccc(F)cc1)CC2,0,0.33518645,7419 -246379,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1,0,0.20354359,13858 -246384,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C(CC(C)C)NC(N)=O)ccc2N2CCOCC2)cc1,0,0.084324226,21877 -246392,CCN(C(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.042691905,23011 -246416,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,1,0.27166906,10042 -246428,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Br)cc1F,0,0.3160939,8123 -246443,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(S(N)(=O)=O)cc1,0,0.09528331,21290 -246444,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NC(C)CCc1ccccc1)C2=O,0,0.1006307,20974 -246459,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06928357,22484 -246463,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.056323316,22800 -246476,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1Cl,0,0.072135486,22383 -246477,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1C,0,0.33260688,7511 -246497,COc1ccccc1C(=O)NCCC(=O)N1CC(C)OC(C)C1,0,0.08107286,22021 -246501,COc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OC,0,0.108318694,20512 -246502,CC(C)(CNC(=O)CNC(=O)C1CCCCC1)N1CCOCC1,0,0.056814518,22786 -246505,CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2F)n1,0,0.09993976,21018 -246508,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.11706994,19940 -246523,C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O,0,0.61076945,1943 -246540,CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2=COCCO2)cc1,0,0.60004574,2079 -246560,COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1,0,0.084858775,21851 -246588,O=C(CNC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.076106675,22229 -246608,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1C,0,0.22000672,12831 -246609,CCCCCCC1(C)NC(=O)N(C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.16917227,16300 -246623,COCCN(C(=O)C1=COCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1498093,17656 -246647,COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)[nH]c2c1,0,0.24547948,11316 -246671,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CC(C)c3ccccc3)CC2)c1C(=O)O,0,0.15227462,17469 -246678,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1,0,0.15549178,17271 -246681,Cc1c(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.08042827,22061 -246686,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.37462482,6217 -246704,COc1ccccc1-n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.09344735,21391 -246707,CCN(C(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,1,0.051083695,22906 -246727,CCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.26384524,10426 -246743,O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1,1,0.5930864,2165 -246750,CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.13762577,18501 -246752,Cc1nn(CC(=O)N(C)C)c(C)c1S(=O)(=O)N1CCOCC1,0,0.08532334,21827 -246773,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.21094352,13375 -246776,CC(C)Cn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O,0,0.29616642,8931 -246781,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.15721901,17149 -246799,CSCCC(NC(=O)c1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.083274536,21933 -246808,CC(=O)Nc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.09955469,21035 -246812,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.069006614,22496 -246827,Cc1c(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13430275,18728 -246831,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.261735,10534 -246834,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,0,0.27176028,10038 -246838,CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.16038162,16912 -246840,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCCOc2ccccc2)cc1,0,0.16113278,16862 -246851,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1,0,0.20710719,13606 -246854,CCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.064710245,22625 -246868,CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.059784185,22741 -246894,O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc(F)c1,0,0.13811593,18472 -246895,Cc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)o1,0,0.19159351,14645 -246917,COCCNc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.1395344,18362 -246922,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,0,0.14294742,18137 -246936,Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccncc1,0,0.10186611,20905 -246945,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.07369707,22315 -246949,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2,0,0.066414796,22584 -246962,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(Cl)cc1,0,0.3452833,7085 -246980,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1,0,0.23660071,11828 -246995,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccccc1Cl)CS2,0,0.10557988,20704 -247007,Cc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.34015912,7255 -247009,Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.11489612,20083 -247012,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1F,0,0.14159475,18223 -247013,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1Cl,0,0.36136112,6565 -247035,Cc1cccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)o2)c1,0,0.15479301,17309 -247046,Cc1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1C,0,0.24153641,11540 -247047,Cc1ccc(C)c(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1,0,0.45024952,4469 -247052,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(Br)ccc1Cl,0,0.23572418,11884 -247059,O=C(O)C1CCCCN1C(=O)c1cc2c(s1)CCCCC2,0,0.185662,15087 -247068,CN(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.10122407,20941 -247072,CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.17462307,15886 -247081,CC1CCCCC12NC(=O)N(CC(=O)OCc1cccc(F)c1)C2=O,0,0.12736234,19239 -247089,CCOc1ccc(NC(=O)CCc2c(C)noc2C)cc1OC,0,0.20899698,13495 -247096,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)CC1,0,0.16013262,16927 -247107,CC(=O)Nc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.11420804,20130 -247108,Cc1c(C(=O)NC(C)c2ccccn2)oc2c(Cl)cccc12,0,0.4952414,3592 -247119,CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.063204326,22681 -247123,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2C1,0,0.43714774,4763 -247124,CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1,0,0.28748456,9319 -247141,O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13747483,18506 -247143,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.107170686,20591 -247144,Cc1cccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.31667235,8102 -247145,COc1cc2c(cc1OC)CN(C(=O)c1nn(Cc3ccccc3)c(=O)c3ccccc13)CC2,0,0.5491941,2739 -247167,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C,0,0.36849862,6370 -247210,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.13377039,18783 -247220,CSc1ccccc1NC(=O)CN(C)C(=O)C1CC(=O)N(C(C)c2ccccc2)C1,0,0.08079832,22035 -247221,CC(C)n1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.19752339,14228 -247226,CCN(C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.24182194,11521 -247229,CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3cccs3)n2)cc1,0,0.21297632,13263 -247233,Cc1cccnc1NC(=O)CNC(=O)c1ccccc1,0,0.09397753,21365 -247241,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.15386848,17375 -247243,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1NC(C)=O,0,0.30478692,8600 -247249,Cc1ccccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.06661208,22577 -247260,CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.24138322,11550 -247267,COc1ccc(S(=O)(=O)Oc2ccccc2C(N)=O)cc1,0,0.24040198,11614 -247291,COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.6089612,1966 -247296,CCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.024971941,23093 -247308,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.15110272,17566 -247309,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.09841008,21106 -247327,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)sc(C)c1C,0,0.37697205,6167 -247330,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.15916795,17009 -247336,COc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1,0,0.1070496,20596 -247341,Cc1cc(C)nc(SCC(=O)NCC2COc3ccccc3O2)n1,0,0.16409479,16660 -247349,CCOc1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.14492026,17984 -247350,CCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2OC)ccc1OCC(=O)N1CCOCC1,0,0.08599202,21796 -247359,COc1cccc(NC(=O)CN(C)C(=O)CSc2nc(C)cc(C)n2)c1,0,0.08080957,22034 -247367,CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.20776346,13562 -247370,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1,0,0.054004516,22857 -247395,O=C(COC(=O)c1ccc(F)cc1F)Nc1cccnc1Cl,0,0.14496209,17980 -247404,Cc1cc(C)n2nc(SCC(=O)N3CCOCC3)nc2n1,0,0.03543706,23056 -247412,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NC(C)c3ccccc3)c2)cc1,0,0.11998618,19734 -247425,O=C(COc1ccc(Cl)cc1Cl)NC(=O)NC1CCCC1,0,0.18532638,15116 -247433,Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.14614823,17904 -247438,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.2084193,13527 -247449,O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.13460813,18704 -247456,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCOCC1,0,0.23267251,12071 -247458,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl,0,0.20400871,13818 -247468,CCCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12225905,19581 -247483,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC1,0,0.11167328,20297 -247510,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C2=O,0,0.27928245,9676 -247516,CCOC(=O)C1=C(COC(=O)CC(C)c2ccccc2)NC(=O)NC1C,0,0.17397392,15931 -247522,COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)cc1,0,0.19455242,14443 -247529,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O,0,0.14306137,18127 -247538,CC(=O)c1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.13365202,18791 -247573,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.103228696,20833 -247579,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.25268212,10948 -247586,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.09114129,21520 -247587,CCOC(=O)C1=C(COC(=O)CCOc2ccc(OCC)cc2)NC(=O)NC1C,0,0.35975724,6617 -247588,O=C(COC(=O)c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.30647135,8525 -247595,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.124001175,19460 -247631,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.071311444,22417 -247633,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1,0,0.16474365,16611 -247655,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.09966937,21029 -247659,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1cccs1,0,0.123879,19470 -247661,CN(c1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1)S(C)(=O)=O,0,0.13431048,18727 -247663,Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1C,0,0.24311186,11442 -247671,COc1ccc(N(CCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.50780874,3379 -247672,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.06935348,22479 -247679,O=C(CN1CCN(C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1)NC1CC1,0,0.1969696,14274 -247705,Cn1c(SCC(=O)NNC(=O)c2ccccc2Br)nnc1C(F)(F)F,0,0.13945341,18371 -247708,O=C(OCC(=O)N1CCCCCC1)c1cnc(Cl)c(Cl)c1,0,0.11800884,19881 -247713,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.15397868,17368 -247714,CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12,0,0.10659601,20631 -247744,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(C)c2cccs2)cc1,0,0.07957767,22083 -247746,COc1ccccc1CN(C)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.062943645,22691 -247757,CC1CCCCN1C(=S)NC(=O)c1ccco1,0,0.14698221,17846 -247764,N#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1,0,0.06024597,22732 -247772,O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc2c(c1)OCO2,1,0.8353699,226 -247774,CN(C)c1cccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.11042531,20380 -247787,COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.4216096,5101 -247805,CCN(C(=O)COC(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.055817854,22810 -247806,Cc1noc(C)c1COc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.43276143,4865 -247808,CC(=O)N1CCN(C(=O)c2cc3c(s2)CCC(C)C3)CC1,0,0.09865378,21091 -247816,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.5318299,2992 -247891,CC1CCc2sc(C(=O)NC3CCCCC3)cc2C1,0,0.2763686,9806 -247898,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.32872286,7647 -247917,CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.15974787,16965 -247918,Cc1c(C(=O)OCC(=O)NCc2ccco2)cccc1[N+](=O)[O-],0,0.16256171,16770 -247920,CCN(c1ccc(NC(=O)COC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1)C(C)C,0,0.23364623,12008 -247951,Cc1cc(C)c(C#N)c(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1,0,0.51706815,3215 -247954,CCN(CC)c1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)Nc1ccccc1OC,0,0.49847117,3542 -247963,COc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1F,0,0.24738093,11207 -247978,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.37382177,6230 -247991,CCOc1ccc(C(=O)CCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,0,0.08942864,21617 -248002,Cc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)o1,0,0.24050847,11610 -248007,Cc1ccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.14342622,18103 -248010,O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)N1CCCCC1,0,0.086747855,21762 -248014,CCc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.16104773,16867 -248018,Cc1cccc(COc2ccccc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.35111788,6873 -248019,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-],0,0.13397577,18761 -248033,CCC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.22996305,12233 -248049,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.19967994,14088 -248080,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1,0,0.17617339,15791 -248085,COc1cc(OC)cc(C(=O)NNC(=O)CCOc2ccccc2OC)c1,0,0.11460847,20103 -248100,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.1346941,18697 -248115,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.12459837,19413 -248121,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.3033322,8671 -248123,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccccc2OC)CC1,0,0.08672045,21764 -248137,CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10609976,20675 -248139,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCCC2)cc1,0,0.45241216,4433 -248142,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.086582616,21774 -248150,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.16227227,16789 -248160,CCc1cc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)sc1C,0,0.2930531,9078 -248172,Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1,0,0.09935702,21051 -248174,Cc1cc(C)cc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.21303967,13262 -248177,Cc1ccc(NC(=O)CN(C)C(=O)C(C)N2CCN(Cc3ccccc3C)CC2)cc1,0,0.12821941,19188 -248194,O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.2333094,12030 -248204,CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.062550165,22700 -248205,CCCCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1,0,0.08361582,21912 -248208,COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.13685896,18553 -248217,Cc1ccc(NC(=O)CN(C)C(=O)C2CCC2)cc1,0,0.11910934,19800 -248224,O=C(Nc1ccc(Cl)cc1F)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.3114193,8312 -248227,COc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.08082117,22032 -248231,COc1cccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1,0,0.27097377,10080 -248232,COc1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2C)cc1,0,0.16097397,16876 -248244,CCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.10188044,20904 -248249,Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.10134669,20938 -248264,CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)N(C)C)c1C,0,0.20212066,13957 -248268,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.31479836,8175 -248284,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1,0,0.18271917,15331 -248298,CCOC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)CC1,0,0.0938658,21375 -248304,CCc1noc(C)c1C(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,0,0.6007811,2064 -248317,O=C(NOCc1ccccc1)c1ccc(Cl)cc1,0,0.25722948,10738 -248326,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.18397701,15231 -248335,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)c1C,0,0.22385173,12598 -248337,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.22677048,12427 -248347,CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18043569,15489 -248354,Nc1c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.102109365,20890 -248355,CCCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1=O,0,0.29335755,9064 -248361,CC1CC(C)CN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.13743961,18510 -248369,Cc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.152362,17463 -248371,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.15653098,17200 -248382,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1,0,0.2014504,13995 -248386,O=C(COc1ccccc1Cl)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.19650842,14304 -248388,CCOc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1,0,0.11336714,20175 -248390,Cc1ccc(NC(=O)NC(=O)COc2ccccc2C(N)=O)c(C)c1,0,0.16075434,16888 -248404,CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0723065,22372 -248419,CCOC(=O)c1cc(-c2ccccc2C)nn1Cc1cc(CC)no1,0,0.26614544,10302 -248428,Oc1ccc(Cl)cc1CNCc1cccc2ccccc12,0,0.77199346,553 -248435,COC(=O)c1sc2nc(C)nc(SCC(=O)Nc3sccc3C(N)=O)c2c1C,0,0.6047236,2017 -248438,O=C(COc1ccc(Br)cc1)Nc1nnc(C2CC2)s1,0,0.18397759,15230 -248444,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2CCCC2)C1=O,0,0.08214086,21971 -248451,Cc1cccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c1C,0,0.24633096,11263 -248461,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.1406508,18277 -248506,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.33050156,7585 -248515,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.18283859,15321 -248522,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.18283859,15322 -248525,CCC(C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC,0,0.1474384,17817 -248535,CCCCCCSc1cccc(-c2nc3ccccn3c2NCc2ccccc2)c1,1,0.93651474,23 -248540,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.30859253,8442 -248545,CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O,0,0.4868825,3745 -248560,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2c[nH]c3ccccc23)N[C@H]1c1ccccc1,0,0.7657239,605 -248569,CCCCCCSc1ccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1,1,0.9177841,45 -248577,CCC(C)Sc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1,0,0.1706393,16193 -248595,CCCCNc1c(-c2ccc(OC)c(SC(C)CC)c2)nc2cc(C)ccn12,1,0.8337577,234 -248597,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.24801472,11160 -248609,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.17679062,15747 -248612,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.19122453,14671 -248624,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.22281496,12671 -248636,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.15122999,17553 -248695,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.7381802,798 -248708,C[C@@]12C(=O)Nc3ccccc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.84748363,179 -248711,C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.87283355,115 -248712,C[C@@]12C(=O)Nc3cc(F)c(F)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8724928,118 -248714,Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.35997042,6612 -248727,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O,0,0.07748999,22168 -248731,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.1955701,14377 -248739,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O,0,0.07115766,22420 -248752,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.31162924,8303 -248753,CCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(=O)NC)c1C,0,0.1873128,14973 -248759,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,1,0.17542674,15843 -248765,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cc1,0,0.067599,22536 -248778,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.27958202,9661 -248793,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)cc1,0,0.27696928,9775 -248796,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.39791897,5679 -248798,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1,0,0.8401146,207 -248816,CC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC1CCCCC1C,0,0.12753327,19232 -248818,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.0645073,22631 -248821,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(C)c1,0,0.18462606,15178 -248822,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(COc2ccccc2)o1,0,0.1673185,16413 -248830,Cc1n[nH]c(=O)c2c(NC(=O)CSc3cc(Cl)ccc3Cl)oc(C)c12,0,0.2178286,12966 -248841,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.068143204,22516 -248847,O=C(CCC(=O)c1cccs1)NNC(=O)c1ccccc1Cl,0,0.17060858,16197 -248876,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)Cc2nc3ccccc3n2C)c1,0,0.206503,13645 -248889,CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)cc(OC)c1,0,0.2162155,13069 -248918,COc1ccccc1[C@]1(C)ON(c2ccccc2C(F)(F)F)C1=O,0,0.5359659,2930 -248939,CCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1,0,0.46140203,4249 -248942,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)O)C2)cc1,0,0.42468452,5037 -248948,CCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.69289005,1128 -248949,CCOC(=O)c1cc(-c2ccccc2C)n(Cc2cc(C)no2)n1,0,0.32915297,7639 -248957,CCc1cc(Cn2nc(-c3ccccc3C)cc2C(=O)O)on1,0,0.13974194,18345 -249007,CC(C)(C)OC(=O)[C@H](CCCC[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C,0,0.18640606,15027 -249010,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.2046599,13787 -249030,COc1ccc(C(O)Cc2nc3ccccc3n2C)cc1OC,0,0.38756925,5905 -249033,COc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.25843823,10689 -249038,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21,0,0.2239996,12589 -249041,CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3cccc(C)c3)nc2N1,0,0.28240153,9527 -249049,CCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,0,0.19338214,14528 -249050,CCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.5745232,2400 -249066,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C(C)C)cc1,0,0.3283958,7659 -249114,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc(O)cc2)on1,0,0.76334494,631 -249138,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.2678999,10225 -249151,CC(=O)N1CCC(Nc2ccc(C)cc2)CC1,0,0.10795154,20541 -249172,CCCCCn1c(NCc2ccco2)nc2ccccc21,0,0.4216853,5100 -249195,CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.09341878,21395 -249207,O=C(c1cc(C2CC2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.18102713,15451 -249209,CCC(C)NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)n[nH]c1C,0,0.14782944,17790 -249217,COc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.16903631,16310 -249223,COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C,0,0.53269345,2981 -249239,COCCNC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.08527868,21831 -249242,O=C(Cn1cc2c(n1)CCCC2)Nc1cc(F)ccc1F,0,0.17432542,15911 -249277,C=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16840197,16350 -249308,CCN(CC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.08552846,21815 -249323,Cc1cccc(OCCn2c(=O)n(C)c3ccccc32)c1,0,0.38150007,6056 -249324,COCCCNC(=O)CN1C(=O)CSc2ncccc21,0,0.07871684,22116 -249345,COc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.30278072,8694 -249347,Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21,0,0.36342582,6510 -249354,O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1,0,0.518469,3189 -249373,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1,0,0.10772596,20554 -249414,CCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.09427021,21354 -249419,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.42664865,4993 -249425,CNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12,0,0.27998152,9648 -249431,CCN1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,0,0.21329977,13251 -249439,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O,0,0.115744375,20031 -249442,O=C(NCCN1CCCCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.10569582,20695 -249452,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCC2)cc1,0,0.16467232,16617 -249453,COCCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.071575895,22404 -249462,CCCCC(CC)CNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.19180563,14631 -249480,O=C(CN1CCOc2ccccc21)NCc1ccccc1,0,0.18188894,15396 -249492,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.11021405,20394 -249511,Cc1[nH]nc2c1C(c1cccnc1)N(c1ccc(Br)cc1)C2=O,0,0.39824405,5674 -249536,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0,0.69708914,1090 -249538,COC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.47342938,3998 -249565,CC(C)Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1,0,0.41074833,5336 -249572,CCOc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1OC,0,0.37717843,6162 -249578,Cc1ccccc1NC(=O)c1ocnc1C,0,0.18511881,15136 -249645,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1,0,0.36387223,6496 -249646,COc1cc(-c2nc(-c3ccc(Br)o3)no2)cc(OC)c1OC,0,0.5866616,2251 -249647,COc1ccc(C)cc1Nc1cc(C)nc2nc(C)nn12,0,0.3053468,8573 -249663,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.38750696,5908 -249672,COc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)cc1,0,0.27385536,9927 -249694,CCOc1ccccc1C1C(C(=O)Nc2ccc(OC)cc2)=C(C)Nc2nc(CCCO)nn21,0,0.21175179,13337 -249698,COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1N,0,0.1597583,16964 -249731,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.114535406,20109 -249743,CCc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.15987435,16952 -249766,COc1ccc(C2(CNC(C)=O)CCOCC2)cc1OC,0,0.14019759,18317 -249768,O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.38193056,6048 -249779,COC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2,0,0.110452086,20378 -249792,CCCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.19257547,14581 -249804,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)o1,0,0.2882518,9279 -249808,COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1,0,0.34866163,6966 -249820,CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.20945272,13467 -249838,COc1ccc(C2CC(c3ccc(C)cc3)Nc3ncnn32)cc1,0,0.2979631,8871 -249839,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.096092336,21235 -249850,CC(=O)N1CCC(N(CCN2CCOCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.06068117,22725 -249851,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.118776776,19825 -249875,O=C1CC(N2CC=C(c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.46790525,4121 -249884,Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCCCC1C,0,0.48378146,3802 -249898,COC(=O)c1nc2n(n1)C(c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2,0,0.24777694,11172 -249917,CCc1ccccc1NC1c2ccccc2C(=O)N1c1cc(C)ccn1,0,0.5859401,2257 -249927,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.16891246,16318 -249931,CCOC(=O)CN1C(=O)C(=O)c2cccc(C)c21,0,0.3365455,7369 -249940,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1,0,0.16485552,16601 -249966,COCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O,0,0.26021016,10609 -249968,COCC(C)NC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.32465327,7786 -249972,O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl,0,0.26074654,10586 -249981,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCCN1CCOCC1,0,0.07147356,22408 -249989,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)O,0,0.48410308,3796 -249995,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1,0,0.16402383,16664 -250004,COc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.22291033,12656 -250025,Cc1ccc(SCc2cc(=O)n3[nH]cnc3n2)cc1,0,0.22153236,12733 -250044,Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1,0,0.3402881,7249 -250063,CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1,0,0.29052317,9174 -250105,COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)c1,0,0.37031046,6315 -250120,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.10358621,20808 -250134,CCOC(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1,0,0.55782086,2612 -250135,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3c(C)cccc3C)c(C)o2)c1,0,0.26204935,10514 -250136,CCCc1nc2ccccc2c2nc(N)nn12,0,0.44605422,4566 -250150,CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.2002389,14058 -250151,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc(OC)c1,0,0.17224373,16060 -250166,Cc1cccc2c1N(CC(=O)OC(C)C)C(=O)C2=O,0,0.3513252,6866 -250167,Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1C(C)(C)O2,0,0.32223058,7895 -250178,Cc1noc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)c1Cl,0,0.35195607,6854 -250180,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2cccc(C)c2C)c1,0,0.66666806,1327 -250181,N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21,0,0.38089815,6078 -250191,CCc1nnc(NC(=O)CCC(=O)O)s1,0,0.11295362,20210 -250244,CCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.10218598,20887 -250259,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4F)CC3)ccc21,0,0.26926658,10158 -250271,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1OC,0,0.4124572,5297 -250319,CC(C)CCN(C)C1CCN(C(=O)Nc2c(F)cccc2F)CC1,0,0.08010305,22073 -250323,COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1,0,0.61707115,1870 -250359,CSc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.32279938,7864 -250395,COC(=O)C1C2C=CC3(CN(C(C)C)C(=O)C13)O2,0,0.12276388,19541 -250398,CCOC(=O)C1CCCN(C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)C1,0,0.09552324,21273 -250400,COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC,0,0.25666806,10765 -250401,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.15545648,17273 -250446,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.12948173,19079 -250449,COc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1,0,0.15123826,17552 -250452,CCOc1ccc(CCNc2cc(C)nc3ncnn23)cc1OCC,0,0.28548706,9389 -250503,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1CCCO1,0,0.114521384,20114 -250521,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.19673283,14290 -250532,CCOc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)cc1,0,0.24906853,11124 -250535,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.36125046,6568 -250539,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1OC,0,0.21379548,13212 -250554,COCCNC(=O)CN1CCOc2ccccc21,0,0.07525262,22254 -250555,CC(C)Cc1cc(C(=O)NCCc2ccccc2)no1,0,0.2549102,10842 -250556,CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)c1C#N,0,0.21313058,13258 -250568,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCOCC2)cc1,0,0.06257753,22698 -250600,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1,0,0.15406723,17361 -250607,COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.3065506,8523 -250624,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1,0,0.2737646,9930 -250650,CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.48562148,3764 -250673,CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC,0,0.55247015,2688 -250676,O=C(c1ccco1)N1CCN=C1SCc1cccc(Cl)c1,0,0.28542465,9392 -250677,COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCCCC2C)s1,0,0.22351275,12622 -250703,COCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.31619313,8119 -250749,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.1410168,18252 -250761,Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1,0,0.18482783,15158 -250782,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1,0,0.57940227,2338 -250786,Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1,0,0.2253998,12504 -250809,O=C(CSc1nnc(-c2cccs2)o1)N1CCCCC1,0,0.08901902,21638 -250842,CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.28128773,9592 -250866,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.18631077,15037 -250881,CN(C)C(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.1860601,15061 -250900,CCN(CC)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.09938768,21048 -250910,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.17311461,15985 -250915,CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.25590035,10793 -250944,CCc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3)c2N)cc1,0,0.5941823,2152 -250955,CCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1,0,0.131313,18952 -250962,CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1,0,0.111021206,20334 -250968,CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.2118647,13329 -250987,CCOc1ccc(NC(=O)C2CSC(c3ccncc3)=N2)cc1,0,0.23258461,12077 -251003,N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1cccc(F)c1,0,0.50353914,3450 -251011,Cc1nc2c3ccccc3n(CC#N)c(=O)n2n1,0,0.29895118,8838 -251025,Cc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1,0,0.17052245,16204 -251026,OCCOCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.31421927,8200 -251036,CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.20332222,13875 -251046,CCOC(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.15108518,17568 -251057,Cc1noc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1Cl,0,0.22400291,12588 -251065,CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O,0,0.29682744,8906 -251069,COc1cccc(C2CC(c3ccc(C)cc3)n3ncnc3N2)c1,0,0.2689018,10174 -251084,CCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1,0,0.46117726,4252 -251092,NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1,0,0.095194615,21296 -251132,CC1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.051817145,22895 -251134,Cc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.5626628,2552 -251148,O=C1C2CCCN2C(c2ccccc2)N1c1cccc(Cl)c1,0,0.27671418,9787 -251154,CCOC(=O)N1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,0,0.23163772,12131 -251162,COC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.16536272,16565 -251168,COc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.19012403,14762 -251178,CCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1,0,0.114501685,20118 -251182,CC1=C(C(=O)NC2CCCCC2C)C2(CCC(C)CC2)OC1=O,0,0.18909451,14838 -251188,Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.3307649,7573 -251191,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.18237476,15359 -251202,COc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.08713063,21740 -251204,Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1C,0,0.3098137,8390 -251217,CC(=O)c1cccc(NC2=NCC(C)S2)c1,0,0.18694735,14993 -251229,Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1,0,0.30538654,8570 -251255,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.25301206,10933 -251261,CCC(Oc1ccccc1)C(=O)Nc1cc(C)on1,0,0.11848699,19843 -251274,CC1CCCC(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)C1C,0,0.13739511,18515 -251292,Clc1ccc2nc(CSc3nc4ccccc4o3)cn2c1,0,0.63854367,1619 -251306,CC(C)Cc1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.38908598,5872 -251327,Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2O)n1,0,0.39274803,5801 -251330,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1)O2,0,0.091725476,21485 -251336,Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)O)nnc23)cc1,0,0.2157002,13098 -251347,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(N(C)C)cc2)c1,0,0.3189099,8012 -251361,COc1ccc(NC(=O)c2cc(C(C)C)on2)c(OC)c1,0,0.3094314,8402 -251384,COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1,0,0.19924343,14120 -251394,COc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1O,0,0.22405626,12585 -251403,COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C,0,0.15370272,17386 -251427,Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(C)nc2n1,0,0.2888312,9251 -251433,COc1ccccc1OCc1nc(C#N)c(N2CC(C)CC(C)C2)o1,0,0.40820748,5387 -251445,COC(=O)c1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1,0,0.18463132,15177 -251458,CCOc1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.1677877,16379 -251506,CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1,0,0.5998861,2083 -251507,CC1CC(C)CN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.23932917,11668 -251532,CCN(CC)CCCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.08894695,21644 -251533,CN1CCN(C(=O)C2CCCCC2C(=O)O)CC1,0,0.09722769,21174 -251549,CCN1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.13259934,18856 -251579,O=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccc(F)cc1,0,0.4361882,4788 -251583,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.31487557,8173 -251618,Cc1ccccc1CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.2505243,11053 -251621,CCOCCCNC(=O)CN1CCN(Cc2ccccc2C)C1=O,0,0.07472531,22272 -251626,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.2652594,10351 -251627,O=C(NCCN1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.2705832,10098 -251636,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2Br)n1,0,0.3839482,5994 -251655,CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.49581295,3586 -251665,Cc1ccc(N(C(=O)c2cccs2)C2C=CS(=O)(=O)C2)cc1,0,0.31217176,8274 -251681,COc1cccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)c1,0,0.092014916,21467 -251691,COC(=O)c1c(-c2cccc(OC)c2)csc1N,0,0.37417904,6224 -251703,Cc1[nH]nc2c1C(c1ccccc1F)NC2=O,0,0.25436097,10867 -251747,COC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.27142993,10052 -251757,CCN(CC)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.21674368,13037 -251758,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C(=O)OC)cc1,0,0.27688307,9781 -251791,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.12798287,19202 -251837,CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cc(Cl)ccc1OC,0,0.38363352,6006 -251839,CN(C)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.17054841,16201 -251840,COc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC,0,0.3829712,6020 -251850,CCC(Sc1nccn1C)C(=O)Nc1nnc(C)s1,0,0.072120614,22384 -251856,CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1,0,0.237584,11783 -251875,CCOC(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.20222853,13953 -251886,O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCCC1,0,0.26467016,10392 -251895,O=S(=O)(c1ccc(F)cc1)N1CCC(N2CCCC2)CC1,0,0.15006891,17635 -251896,CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.12496045,19397 -251912,C=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.55561435,2637 -251914,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl,0,0.20050262,14046 -251928,CCOC(=O)c1[nH]c(C)c(C(=O)NCCN2CCOCC2)c1C,0,0.15478875,17310 -251976,COc1ccccc1S(=O)Cc1ccc(C(=O)NCc2ccccc2Cl)o1,0,0.33395985,7458 -251988,CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C,0,0.27748424,9757 -251990,Cc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)o1,0,0.21427484,13184 -252032,CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.26308697,10470 -252056,COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1OC,0,0.15409234,17360 -252068,COC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2=O,0,0.59922856,2101 -252080,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.107676625,20558 -252082,CCN1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1,0,0.1449333,17983 -252105,C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21,0,0.3184616,8028 -252114,CC(=O)c1cccc(NC(=O)c2cnn3ccccc23)c1,0,0.20610154,13678 -252119,COc1c(C)cccc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.6360072,1644 -252121,COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.22991636,12235 -252174,COc1cc2c(cc1OC)C(c1ccco1)CC(=O)N2,0,0.4882782,3710 -252183,Cc1cc(Nc2cc(C(=O)O)ccc2C)n2ncnc2n1,0,0.1339513,18766 -252184,CCOC(=O)c1[nH]c(C)c(C(=O)NC(C)CC)c1C,0,0.122592546,19554 -252192,Cc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.1452591,17962 -252203,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.18229039,15362 -252223,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.2969561,8903 -252226,COC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.19727008,14247 -252237,Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1,0,0.6640745,1357 -252251,CCOC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)OC)c3n2)CC1,0,0.09189533,21475 -252255,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)CC1,0,0.11941501,19781 -252258,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,0,0.5052231,3424 -252260,CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.41366515,5276 -252270,CN(CCC#N)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.12008253,19726 -252272,CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.29661274,8910 -252314,COc1ccccc1-c1nc(-c2ccccn2)no1,0,0.2093516,13472 -252323,CCOCCCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O,0,0.10359518,20806 -252326,CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.18606475,15058 -252327,CS(=O)(=O)c1nncn1-c1ccccc1,0,0.16738364,16409 -252343,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)CC1,0,0.11320864,20188 -252351,CSc1ccccc1NC(=O)c1cc(CC(C)C)on1,0,0.2838108,9455 -252354,Cc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1,0,0.2437234,11405 -252406,CCOc1ccccc1Nc1nc2ccccc2n2cnnc12,0,0.50181097,3476 -252409,CCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1,0,0.15296976,17425 -252461,CCOC(=O)Cn1c(C(C)=O)nc2ccccc21,0,0.2532483,10917 -252464,COc1cccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)c1,0,0.41415134,5268 -252484,O=S(=O)(c1cccc2cccnc12)N(CCO)CCO,0,0.23760553,11781 -252556,Cc1cc(Nc2cccc(Cl)c2C)n2ncnc2n1,0,0.26333648,10459 -252570,CCCNC(=O)N(C)c1nncnc1C(=O)NC,0,0.1321994,18886 -252583,CN(C)CCNc1oc(-c2ccccc2F)nc1C#N,0,0.21930529,12873 -252584,CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1,0,0.39562008,5734 -252601,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.1778223,15678 -252604,CC(c1cccnc1)N(C(=O)Nc1ccccc1)C1CCCCC1,0,0.2011687,14016 -252616,Cc1ccc(C2CC(c3ccccc3Cl)n3nc(N)nc3N2)cc1,0,0.14659534,17877 -252626,Nc1nc2n(n1)C(c1cccc(Cl)c1)CC(c1ccc(F)cc1)N2,0,0.16489065,16598 -252628,CCCSCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.09768869,21144 -252649,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NC1CCCC1,0,0.05945224,22747 -252652,COc1ccccc1-n1c2c(cc(C(=O)N3CCC(C)CC3)c1=O)C(=O)CC(C)(C)C2,0,0.17824587,15659 -252691,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.19451186,14448 -252700,O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccccc1Cl,0,0.31349015,8232 -252725,O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1,0,0.26461032,10395 -252742,COc1ccc(C2(C(=O)NCCCN(C)C)CCOCC2)cc1,0,0.1518429,17507 -252754,CCOCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23558682,11896 -252814,C/C=C/Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13517386,18658 -252825,Cc1cccc(-n2ncc3c(Nc4ccc(F)cc4)ncnc32)c1,0,0.71554035,947 -252851,O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.23393328,11984 -252860,COCCn1c(=NC(=O)CSC(C)=O)sc2cc(OC)ccc21,0,0.23487304,11939 -252867,Cn1c(NC(=O)c2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O,0,0.29459718,9014 -252870,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.2135386,13235 -252886,CCn1c(CNC(=O)COC)nc2ccccc21,0,0.17300656,15992 -252903,CCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1998547,14080 -252904,CCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.26510012,10361 -252909,COc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1,0,0.108990885,20465 -252921,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1,0,0.22983278,12238 -252923,CC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.28300208,9493 -252934,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0,0.15575069,17252 -252947,O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Cl)s1,0,0.34491134,7100 -252966,Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12,0,0.6521401,1472 -252980,O=C(CCn1c(=O)sc2ccccc21)NCc1ccccc1,0,0.13141206,18944 -252987,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(F)cc1,0,0.21651427,13049 -252993,COc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.27758586,9751 -253004,Cc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.1810002,15453 -253006,C=C(C)Cn1c(CNC(C)=O)nc2ccccc21,0,0.23869936,11710 -253009,CCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.27073324,10087 -253022,CCOCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24236451,11485 -253026,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.27268785,9975 -253027,C=CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.47744426,3919 -253034,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccccc1,0,0.37204352,6271 -253040,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.2208397,12772 -253044,COc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1OC,0,0.27771184,9743 -253045,Cc1nc2sc(C(c3cccs3)N3CCC(C(N)=O)CC3)c(O)n2n1,0,0.28745168,9322 -253055,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.18055137,15484 -253070,Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.12839,19172 -253085,CCSc1nnc(NC(=O)c2ccco2)s1,0,0.22439563,12568 -253087,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC,0,0.2054093,13733 -253088,C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.19475438,14429 -253106,Cc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c(=O)n1C,0,0.37131837,6289 -253114,C=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.3860576,5946 -253131,COc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1F,0,0.10541813,20713 -253166,COc1ccc(OC)c2c1sc(=NC(=O)C(C)(C)C)n2C,0,0.43781212,4749 -253170,Cc1csc2ncc(C(=O)Nc3ccccc3F)c(=O)n12,0,0.24675678,11243 -253188,CC(=O)Nc1c(-c2ccccc2)nc2ncccn12,0,0.23066156,12186 -253200,C=C(C)Cn1c(C2CC(=O)N(c3ccccc3F)C2)nc2ccccc21,0,0.34042156,7243 -253201,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1cccs1,0,0.18299112,15307 -253209,Cc1cccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.31425512,8197 -253251,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1C,0,0.23201883,12115 -253266,Clc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.47951156,3881 -253267,CC(NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.24658202,11250 -253287,Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1,0,0.41967052,5152 -253299,CCOc1ccc(C2CC(=O)NC(SCC(=O)OC)=C2C#N)cc1,0,0.43604746,4790 -253302,CCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12,0,0.35421166,6792 -253303,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.14534163,17955 -253309,CCN1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)C1=O,0,0.23125479,12152 -253310,Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)no1,0,0.11417506,20131 -253337,Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1,0,0.2399539,11644 -253346,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)cc1)CS(=O)C2,0,0.32032597,7963 -253350,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1,0,0.3798084,6101 -253354,CCOC(=O)c1sc(N)nc1-c1ccccc1,0,0.44548628,4574 -253355,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.23033912,12210 -253404,CC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.15918562,17008 -253405,O=C(CN1C(=O)CCC1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.21859118,12914 -253420,CCOC(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.15958735,16979 -253450,COC(=O)c1ccsc1NC(=O)CN1C(=O)CCC1=O,0,0.10910878,20457 -253462,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.08897793,21641 -253464,CCCCSc1nc2c(c(=O)n1CC)SC(C)C2,0,0.30344537,8668 -253492,COc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.5936249,2161 -253505,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2,0,0.19384778,14505 -253514,CCc1nc(SCC(N)=O)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16879877,16330 -253528,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4o3)cc12,0,0.46614793,4149 -253532,CC(C)CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.14531668,17960 -253546,Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,0,0.24082293,11586 -253551,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.1554138,17277 -253566,CCOCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21774666,12971 -253620,Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.22761597,12382 -253647,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1C,0,0.08993356,21593 -253657,CCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,0,0.3310703,7562 -253662,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.2170108,13015 -253669,CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc(F)cc1,0,0.1273035,19243 -253670,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,1,0.46058214,4261 -253671,CC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.42115518,5112 -253691,CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1915437,14649 -253698,Cc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1C,0,0.38235763,6036 -253703,CCOC(=O)N1CCN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC1,0,0.19402182,14491 -253708,CCCC(=O)NC(C)c1nc2ccccc2n1C(C)C,0,0.27816507,9720 -253720,COc1ccccc1Nc1nc2ccccc2n1C,0,0.5125116,3304 -253725,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.11237415,20246 -253726,CCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C,0,0.15311113,17412 -253763,CCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.101863585,20906 -253784,CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C,0,0.38223672,6039 -253790,COCCN(CCOC)c1ncnc2c1cnn2-c1ccccc1,0,0.29004267,9190 -253792,Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.3190355,8008 -253795,Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)c(C)c1,0,0.74415284,760 -253796,COc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.24981557,11083 -253809,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16453995,16628 -253814,CCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.31895563,8010 -253818,COc1ccc(N)cc1C#N,0,0.26684505,10270 -253831,CC(=O)Nc1nc(CC(=O)c2ccccc2)cs1,0,0.25278783,10944 -253838,CCOC(=O)CSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1,0,0.24020423,11626 -253842,COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1,0,0.17152657,16119 -253855,CCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11155982,20303 -253863,Cc1ccnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.20380211,13842 -253868,C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1361798,18591 -253879,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC,0,0.22752199,12392 -253884,CC(C)Sc1nc2c(c(=O)n1C)SC(C)C2,0,0.2892656,9233 -253891,COC(=O)c1ccc(CSc2ccc3nnc(-c4cccc(F)c4)n3n2)o1,0,0.18190695,15393 -253903,C=CCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.51781934,3196 -253906,Oc1c(C(c2cccc(F)c2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12,0,0.58942807,2217 -253916,CCOC(=O)c1csc(NC(=O)C(C)(C)C)n1,0,0.26534206,10343 -253918,COCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.351944,6855 -253939,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4o3)cc12,0,0.51444495,3276 -253947,Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.35769057,6680 -253951,COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.25565195,10808 -253955,CNC(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C,0,0.6096179,1961 -253965,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCC1CCCO1,0,0.09786485,21135 -253967,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,0,0.08701241,21748 -253976,CCCn1c(C(C)NC(C)=O)nc2ccccc21,0,0.21216235,13309 -253988,CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)C1,0,0.32592708,7736 -253995,CCCCCCn1c(SCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.19390742,14500 -254001,Cc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1C,0,0.17903054,15604 -254045,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C(F)(F)F)c2)s1,0,0.30900478,8422 -254048,CCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.18478201,15166 -254050,Cc1cccc(CSc2ncnc3nc[nH]c23)c1,0,0.3374376,7345 -254059,CCSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.40258387,5542 -254064,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.13900049,18410 -254067,NC(=O)c1ccsc1NC(=O)C1CC1,0,0.20731473,13586 -254073,CCOCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16008455,16932 -254084,CCCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.27615887,9815 -254100,Cc1c(C(=O)N2CCCc3ccccc32)sc2nc(-c3ccccc3)cn12,0,0.7126692,972 -254119,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.3620053,6548 -254136,CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2c(C)cc(C)cc21,0,0.22935188,12273 -254138,Cc1nnc(NC(=O)C(C)Sc2nncn2C)s1,0,0.081728734,21993 -254144,O=C(CS(=O)(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)N1CCOCC1,0,0.12956855,19074 -254163,COCCn1c(SCC(N)=O)nnc1-c1c[nH]c2ccccc12,0,0.13121983,18959 -254178,Cc1cccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.31914726,8006 -254192,COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)c(OC)c1,0,0.21115029,13362 -254232,CCOC(=O)N1CCN(C(c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.42448285,5041 -254235,Cc1c(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c(=O)n1C,0,0.18606253,15060 -254269,CCSc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1,0,0.40507793,5465 -254284,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.24480298,11348 -254296,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccc(F)cc2)N1CCCN1CCOCC1,0,0.2121488,13310 -254298,COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)c1,0,0.25076604,11046 -254309,O=c1cc(N2CCOCC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.28278947,9502 -254334,CCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SC(C)C2,0,0.14963655,17663 -254359,CCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.21257053,13283 -254366,COC(=O)c1ccc(CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)o1,0,0.29440024,9022 -254379,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1,0,0.2223997,12690 -254389,C#CCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.30894026,8426 -254394,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1,0,0.08395522,21895 -254407,Cn1c(NC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.16661923,16460 -254419,CCOC(=O)c1csc(NC(=O)c2ccccc2)n1,0,0.3060453,8535 -254430,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.24509576,11336 -254438,CC(=O)Nc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.16504425,16585 -254451,C=CCNc1ncnc2c1cnn2-c1cccc(C)c1,0,0.30578834,8549 -254459,Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.37613884,6183 -254462,O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2n(c1=O)CCS2,0,0.27260962,9980 -254473,CCC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.110482685,20376 -254501,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2,0,0.43933845,4719 -254505,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,0,0.102314524,20880 -254513,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1c[nH]c2ccccc12,0,0.1616317,16830 -254558,N#Cc1nc(-c2ccccc2F)oc1NCc1ccccc1,0,0.49496037,3594 -254563,Cc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1,0,0.6065255,2002 -254569,Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2[nH]1,0,0.30734003,8494 -254575,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC(C)O1,0,0.24434009,11372 -254589,COCCCNC(=O)CCSc1ccc(Cl)cc1,0,0.14437455,18028 -254596,CCCC1=C(C(=O)OCC)C(c2ccccc2OCC)NC(=O)N1C,0,0.2778374,9738 -254623,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1,0,0.07635532,22215 -254627,CCCn1c(NC(=O)c2ccco2)nc2ccccc21,0,0.29173225,9123 -254659,Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.42777613,4970 -254672,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O,0,0.14832467,17756 -254676,CCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC,0,0.20260964,13927 -254683,CCCCSc1nc(C)c(C(C)=O)cc1C#N,0,0.32561758,7748 -254698,CCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.28207776,9553 -254717,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccco1,0,0.08368201,21909 -254732,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.23420137,11967 -254741,CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.295116,8984 -254757,CN(C)c1nc(N)nc(Nc2ccccc2C#N)n1,0,0.49965346,3516 -254763,CCCc1nc(N)nc2c1C(=O)CC(C)(C)C2,0,0.31176043,8294 -254779,CN(C)C(=O)Nc1cnc2ccccc2c1,0,0.1692632,16291 -254795,Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12,0,0.47819138,3910 -254806,CCOC(=O)c1cn[nH]c1N,0,0.15841097,17071 -254823,Cc1ccc2c(CC(=O)O)coc2c1,0,0.17994912,15527 -254829,CCOc1ccc(C(C)NC(=O)CCC(=O)O)cc1,0,0.11557259,20040 -254845,Cc1cc(=O)[nH]c(-c2ccccc2O)n1,0,0.3285326,7652 -254849,CCOC(=O)NCc1ccc(CNC(=O)OCC)cc1,0,0.18373823,15250 -254851,O=C(NCc1cccnc1)c1ccccc1Br,0,0.15176871,17513 -254862,CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12,0,0.4560538,4364 -254880,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3,0,0.31188342,8289 -254888,CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.197141,14261 -254890,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.18490423,15150 -254907,CCCCSCc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC,0,0.117389254,19919 -254912,Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C,0,0.7059737,1022 -254935,CCCc1cc(=O)[nH]c(SCCOc2ccc(Cl)cc2)n1,0,0.40707684,5413 -254944,COc1cc(C(=O)n2nc(C)cc2C)cc(OC)c1OC,0,0.22713365,12408 -254966,COc1cc(Br)cc(CN2CCN(C=O)CC2)c1O,0,0.5489888,2743 -255009,Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1,0,0.5313835,3000 -255023,O=C(NC1CCC(NC(=O)C(F)(F)C(F)F)CC1)C(F)(F)C(F)F,0,0.17480074,15874 -255033,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1344203,18719 -255041,O=C(O)CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,1,0.06320375,22682 -255057,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)ccc1O,0,0.36147535,6560 -255074,CC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1,0,0.12641758,19294 -255089,CCCC(C)C(=O)NC1CCSC1=O,0,0.1631932,16724 -255090,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccco1,0,0.1515353,17530 -255100,COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.2985484,8850 -255117,N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.41014832,5351 -255126,c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1,0,0.6196779,1830 -255129,Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCCC4,0,0.56598955,2499 -255140,COC(=O)c1cccc(NCN2C(=O)c3ccccc3C2=O)c1,0,0.2797199,9658 -255157,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccccc12,0,0.3920997,5811 -255184,O/N=C1/CC/C(=N\O)c2nn(-c3ccccc3)nc21,0,0.49308637,3628 -255214,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)C(C)C1,0,0.28140727,9586 -255232,CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,0,0.1535264,17395 -255264,CC1(C)CC(=O)N(c2ccccc2)C1(C)O,0,0.22809562,12349 -255265,CCC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.16647811,16473 -255272,CC(C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O,0,0.13149187,18937 -255274,CC(=O)Oc1ccc(CCC(C)OC(C)=O)cc1,0,0.18960992,14805 -255289,CCC(Sc1nccn1C)C(=O)Nc1cccc2ccccc12,0,0.09827372,21110 -255299,COCCNCCOCCOc1cccc(OC)c1,0,0.20720348,13595 -255364,CCC(=O)Nc1nc(C)nc(C)c1C(C)=O,0,0.13994151,18336 -255373,Cc1cc(C)nc(SCC(=O)N2CCOCC2)n1,0,0.04881794,22946 -255389,Clc1ccc(CSc2cn3c(n2)CCC3)cc1,0,0.24602093,11282 -255393,C=CCN(CC=C)C(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.32438794,7794 -255403,COc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.28901368,9247 -255415,CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.16441606,16640 -255432,CCN(CC)P(=O)(Oc1cccc(C)c1)N(CC)CC,0,0.21451508,13169 -255435,O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.091551006,21494 -255444,CCOC(=O)c1sc2ncn(C(CC)C(=O)OC)c(=O)c2c1C,0,0.1651494,16580 -255475,COc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.1944842,14453 -255483,COc1ccc(C(=O)N2CCCC2)cc1,0,0.12952118,19075 -255491,CC(C)COC(=O)Nc1nnc(COc2ccccc2)s1,0,0.22322567,12638 -255500,COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.2837375,9457 -255503,Cc1cc2c(N)cccc2nn1,0,0.1835122,15266 -255511,NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.1297967,19056 -255542,COc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1,1,0.2821688,9542 -255555,Cc1c(NS(=O)(=O)c2ccccc2)cc(Cl)c(O)c1C,0,0.3074951,8488 -255566,O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccccc1,0,0.11131614,20322 -255568,COc1ccc(CN=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.21193913,13325 -255575,CCOc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.20719613,13597 -255577,CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3,0,0.2729794,9965 -255583,CC1(C)C=C(c2ccc(O)cc2)CC(C)(C)N1,0,0.3025138,8704 -255588,CCCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.16553295,16553 -255592,Cc1nnc(C)n1/N=C/c1cccs1,0,0.28415605,9443 -255596,COC(=O)Nc1sc(C)nc1-c1ccccc1,0,0.24100207,11573 -255636,CCc1nnc(SCc2ccc(OC)c(Br)c2)n1N,0,0.2718778,10031 -255643,CC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.1250368,19388 -255665,CCOc1ccc(C(=O)Nc2ccncc2)cc1,0,0.19625738,14319 -255677,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(N(C)C)cc1,0,0.3832555,6012 -255683,Cc1ccccc1-c1nnc(-c2ccccc2)o1,0,0.3518093,6857 -255684,CC(CO)(CO)N=Cc1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.24735312,11210 -255688,CC(CN1CCCC(C(N)=O)C1)c1ccccc1,0,0.11496217,20079 -255698,O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20120409,14013 -255703,COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccc(C)cc1,0,0.34402984,7131 -255707,CCOC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.23861781,11713 -255740,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c1,0,0.28944767,9229 -255754,COc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.17044644,16211 -255802,CC(C)(C)NC1=CC(=O)OC12CCCCC2,0,0.15038109,17615 -255820,Cc1c(Cl)cccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.132705,18853 -255837,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)cc1,0,0.25549784,10816 -255840,COc1c2c(nc3ccccc13)OC(C(C)(O)COC(C)=O)C2,0,0.37426785,6222 -255843,CCOC(=O)c1ccccc1NC(=O)c1cccnc1,0,0.19668782,14295 -255853,CC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O,0,0.17126343,16137 -255875,COc1nc(Nc2ccc(C(C)=O)cc2)nc(OC)n1,0,0.30524743,8578 -255922,COc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.1750852,15861 -255933,COC(=O)c1ccc(/C=N/n2cnnc2)cc1,0,0.17521581,15852 -255945,CC(C)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.24746117,11199 -255958,Oc1ccc(Cl)cc1/C=N/c1nc2ccccc2[nH]1,0,0.7582281,663 -255963,CCC(Oc1ccccc1)C(=O)Nc1ccccc1OC,0,0.15867569,17053 -255990,COc1ccc(C(=O)Nc2nccs2)cc1OC,0,0.18709484,14987 -256008,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,0,0.09551488,21274 -256020,COc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.42907453,4942 -256040,CC(Oc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.1336646,18790 -256073,CCOC(=O)COc1cc2c(C(=O)OCC)c(C)oc2cc1Br,0,0.5405034,2869 -256084,CCS(=O)(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.1294343,19083 -256104,CC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1=O,0,0.14435378,18031 -256173,CCOc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.3218283,7914 -256187,COC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F,0,0.41662973,5216 -256212,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.23401982,11976 -256247,CC(C)(C#N)N([O-])C=C[N+](=O)C(C)(C)C#N,0,0.748998,728 -256248,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(F)F)NC(=O)N1,0,0.41028282,5348 -256273,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)Nc1ccccc12,0,0.24194375,11515 -256274,CC(=NCC1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.14292698,18139 -256291,N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.29589605,8944 -256294,CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N,0,0.5128133,3298 -256305,CC(=O)Nc1ccc(N=Cc2ccc[nH]2)cc1,0,0.2620714,10512 -256313,Cn1c(=O)n(C)c2ncc(Cl)cc21,0,0.24897265,11126 -256316,COc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.24823928,11153 -256335,COc1ccc(C(=O)CN2C3=NCCCN3c3ccccc32)cc1OC,0,0.3690218,6361 -256374,COc1ccccc1C(=O)N1CCN(C(=O)c2ccncc2)CC1,0,0.09012308,21584 -256376,CC(C)C1C(C#N)=C(N)SC(N)=C1C#N,0,0.4280893,4964 -256404,CCN1CCN(Cc2ccc(C)cc2C)CC1,0,0.36112902,6571 -256417,O=C(O)CCCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.26169437,10536 -256424,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)ccc1C,0,0.3346032,7435 -256425,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1,0,0.3810229,6073 -256441,Cc1nnc(C)n1/N=C/c1ccccn1,0,0.26312166,10467 -256452,COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.21088777,13382 -256488,COC(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1,0,0.09541104,21284 -256498,O=C1CC(N2CCN(C3CCc4ccccc4C3)CC2)C(=O)N1c1ccccc1,0,0.30609098,8534 -256508,O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2,0,0.5729653,2419 -256510,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccco2)cc1,0,0.59367144,2160 -256524,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1,0,0.43902543,4728 -256562,COc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1,0,0.23250054,12082 -256565,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1cccc(OC(=O)N2CCOCC2)c1,0,0.29437345,9023 -256574,CCNc1nc(OCCNS(=O)(=O)c2cc(C)ccc2C)nc(N(C)C)n1,0,0.4885032,3705 -256590,O=P(O)(O)/C=C(\Cl)c1ccccc1,0,0.3556764,6745 -256602,CCOc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.19087277,14699 -256619,COC(CCN(C)C)(c1ccccc1)c1ccccc1,0,0.33748493,7343 -256653,CC(=O)Nc1cccc(N(C)C)c1,0,0.1814943,15426 -256659,COc1ccccc1OCC(=O)NC1CCCCCC1,0,0.10558384,20703 -256662,COC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O,0,0.3351793,7421 -256664,CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc12,0,0.5774088,2358 -256677,Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],0,0.48894793,3695 -256687,COc1cccc(N=Cc2ccc(O)cc2O)c1,0,0.6058734,2008 -256691,O=C(NCCCc1ccccc1)c1ccccc1O,1,0.24630678,11266 -256711,CCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccccc2C)c1=O,0,0.18992142,14780 -256723,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.18219912,15373 -256724,CC(=O)CCc1c(C)[nH]c2ccccc2c1=O,0,0.22851679,12318 -256750,O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.38615382,5941 -256767,COC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23829946,11730 -256779,Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1,0,0.5131754,3294 -256792,O=C(O)CP(=O)(c1ccccc1)c1ccccc1,0,0.20677017,13629 -256796,CCCCCc1nnc(NC(=O)OCCC)s1,0,0.15802783,17107 -256802,Fc1ccc(Br)cc1/C=N/n1cnnc1,0,0.13547128,18644 -256804,COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Br,0,0.66433054,1350 -256809,O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1,0,0.43159032,4893 -256812,O=C(c1c(F)cccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.3293682,7629 -256819,CCN(CC)C(=O)Oc1ccccc1NC(C)=O,0,0.11610777,20018 -256822,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,0,0.5970717,2125 -256839,CCN(CC)CCCCOc1ccccc1OC,0,0.22161363,12729 -256843,O=C(Nc1ccccc1)OCCOc1ccccc1,0,0.30512604,8583 -256852,CCn1c(O)c(C2=NCCCC2)c2ccccc21,0,0.47826153,3908 -256855,COc1ccc(C(=O)CSc2ncn[nH]2)cc1OC,0,0.18555635,15097 -256882,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.16535874,16567 -256893,Cc1sc2ncnc(NCc3ccco3)c2c1C,0,0.541282,2860 -256924,Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O,0,0.20153245,13991 -256947,O=C(O)C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.20190643,13969 -256956,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccccc4)C3)cc2)n1,0,0.16706894,16437 -256964,CCN(CC)c1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.6125473,1925 -256965,Nc1c(Br)cc(Br)c(N2CCCC2=O)c1Br,0,0.5721659,2431 -256972,CNS(=O)(=O)c1cccc2cccnc12,0,0.21904323,12893 -256983,CC(C)(C)SCCNS(=O)(=O)c1ccccc1,0,0.2038406,13838 -256989,COc1cc(-c2nc(-c3cccc(C)c3)no2)cc(OC)c1OC,0,0.528503,3040 -257019,CN(C)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.18672165,15008 -257029,O=C(NCCO)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.30497578,8592 -257069,CCN(CC)CCN=C1CCCc2ccccc2N1,0,0.29251,9095 -257119,O=C(c1ccccc1)c1ccc(N2CCCC2)cc1,0,0.4841317,3794 -257128,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1ccccc1,0,0.1899411,14778 -257130,CCOc1ccc2nc(SC(CC)C(=O)Nc3cc(C)on3)sc2c1,0,0.39919367,5646 -257133,COc1ccc2ccccc2c1CN1CCCC(CO)C1,0,0.2658397,10315 -257157,CCCP(=O)(CC(=O)N(CC)CC)c1ccccc1,0,0.1580401,17103 -257159,COC(=O)C(NC(=O)c1ccccc1)c1ccccc1,0,0.21936578,12868 -257161,CCOC(=O)c1ccc2nc(C)c3c(c2c1)OC(C)C3,0,0.5258214,3091 -257167,Cc1ccc(OCC(=O)NCc2ccccn2)c(Br)c1,0,0.20180738,13972 -257173,Cc1ccccc1NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.20264155,13924 -257177,COc1ccccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16485797,16600 -257188,Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O,0,0.03181963,23076 -257196,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCCC2)n1,0,0.106381364,20653 -257206,CCNC(=O)c1c(C)nc2ccccn12,0,0.18425897,15207 -257229,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1,0,0.25987607,10628 -257231,CN(C)c1ccc(C=Nc2ccc(N(C)C)cc2)cc1,0,0.57351375,2411 -257236,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.25302273,10932 -257306,CC(=O)CC(=O)Nc1ccccc1NC(C)=O,0,0.101687185,20916 -257328,CC1=CC(C)C(C(=O)O)C(C(=O)O)C1,0,0.18629739,15039 -257336,COc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.26127025,10559 -257361,COc1ccc(-n2c(SC)nc(O)cc2=O)cc1,0,0.3096438,8395 -257377,Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.20270321,13918 -257400,CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O,0,0.47541833,3960 -257408,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1,0,0.31307092,8244 -257437,Cc1ccc(-c2nc3cc(C)ccc3o2)cc1,0,0.47172335,4030 -257451,C=CCOc1ccccc1CN1CCSCC1,0,0.16847658,16347 -257456,CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)N3CCOCC3)cc12,0,0.32341146,7833 -257462,COc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1,0,0.22179648,12719 -257480,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1,0,0.16045007,16907 -257481,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.48868522,3701 -257536,COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O,0,0.32966524,7618 -257539,CCS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.1225095,19564 -257558,CC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1,0,0.4011249,5584 -257559,COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1,0,0.5439941,2819 -257569,Cc1ccccc1NC(=O)C1CC(Cl)=CCC1C(=O)O,0,0.20492071,13768 -257579,Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)C)cc1,0,0.17408542,15924 -257580,CCCCOC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.26775602,10230 -257610,CCCCCCC(N)CC(=O)O,0,0.2795328,9663 -257614,O=C(COc1ccccc1Br)NCc1ccco1,0,0.26015434,10615 -257623,Cc1cccc(-c2noc(Cc3ccccc3)n2)c1,0,0.3296959,7615 -257646,CCC(=O)c1ccc(CCCCCC(=O)O)s1,0,0.08035745,22064 -257662,CS(=O)(=O)NCCCc1ccccc1,0,0.183128,15296 -257665,CCSc1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.086942315,21752 -257684,CCN(CC)S(=O)(=O)C1CCS(=O)(=O)C1,0,0.12318044,19522 -257705,CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CCCC2=O)N1,0,0.19153917,14651 -257716,CN(C)C(=S)c1ccc2ccccc2n1,0,0.3140349,8206 -257723,CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O,0,0.1505945,17597 -257749,CC(=O)c1c(NC(=O)C(C)C)nc(C)nc1-c1ccccc1,0,0.26126936,10560 -257752,O=C(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1,0,0.20299289,13896 -257764,Cc1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.20267041,13921 -257783,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1,0,0.43556264,4805 -257794,CCN(CC)c1nc(N)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.45649615,4356 -257807,CCCCOc1ccc(CN2CCCCC2)cc1,0,0.33108324,7560 -257888,CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC,0,0.5861651,2255 -257898,Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.4997829,3514 -257904,CSc1cnn(-c2ccccc2)c(=O)c1SC,0,0.25400823,10884 -257914,CC(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl,0,0.29616508,8932 -257946,Cc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F,0,0.53741896,2908 -257948,Cc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.34514162,7093 -257955,CCc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.36081064,6584 -257958,S=c1[nH]ncn1/N=C/c1ccc(Br)cc1,0,0.28220338,9540 -258007,COc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.23193304,12121 -258041,COc1ccc2c(c1OC)C(=O)OC2Nc1ccccn1,0,0.3185792,8021 -258054,Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1,0,0.7301149,845 -258055,CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21,0,0.13785462,18487 -258060,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(N(CCC#N)CCC#N)cc1,0,0.23095548,12171 -258068,CC(=O)N(CCN(C(C)=O)c1ccccc1)c1ccccc1,0,0.24621956,11274 -258077,CCOC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.24923144,11114 -258097,O=C(c1ccccc1)N(Cc1ccccc1)c1ccccn1,0,0.24270649,11462 -258099,Cc1occc1C(=O)N1CCN(c2ncccn2)CC1,0,0.17681913,15743 -258109,COC(=O)C1=C(C)Nc2nnnn2C1c1cc(OC)ccc1OC,0,0.21480511,13149 -258117,CCCN(C(=O)c1ccccc1N)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2255543,12494 -258127,COC(=O)C1=C(C)NC(=O)CC1c1ccc(C(=O)OC)cc1,0,0.24122904,11560 -258132,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2OC)n1,0,0.08786906,21707 -258139,CCCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2ccccc21,0,0.36619782,6441 -258158,COc1ccc(-c2nnc(-c3cccs3)o2)cc1OC,0,0.30900344,8423 -258171,COCCNC(=O)COc1ccccc1Cl,0,0.12575632,19339 -258178,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.15131149,17548 -258182,CCSc1nnc(NC(=O)c2cccs2)s1,0,0.24955204,11097 -258186,CCN(CC)CC(=O)n1c2c(c3ccccc31)CCCC2,0,0.2920008,9115 -258222,Cc1ccc(NC(=O)C(C)N2CCOCC2)c(C(=O)c2ccccc2)c1,0,0.19246763,14588 -258279,Cc1ccc2cccc(OC(=O)N(C)c3ccccc3)c2n1,0,0.5615227,2566 -258281,CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.3210958,7932 -258283,COCCCNC(=O)CSc1ccc(Cl)cc1,0,0.1313183,18950 -258287,Cc1cc(OCC(=O)Nc2ccncc2)ccc1Br,0,0.20725283,13590 -258305,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.33226,7522 -258309,Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1,1,0.35896918,6642 -258332,CCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O,0,0.14549427,17944 -258369,O=C(O)COc1ccc2c(c1)OCCO2,0,0.12246006,19570 -258373,CCN=C(NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O,0,0.20798846,13551 -258440,COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)C1,0,0.19902067,14131 -258472,COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC,0,0.5867589,2249 -258488,COCCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O,0,0.06933568,22480 -258491,COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1,0,0.22595343,12472 -258495,COC(=O)c1ccccc1NC(=O)CSc1ccccc1,0,0.1988201,14151 -258507,Cc1ccc(OCC(=O)O)c(-n2nc3ccccc3n2)c1,0,0.2970254,8901 -258516,COc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1,0,0.2077075,13565 -258532,O=C(COc1ccc(Cl)cc1)NCCCn1ccnc1,0,0.17894691,15612 -258536,CCC(C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.050908163,22911 -258540,COC(=O)C1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.06536034,22611 -258541,COc1c(S(=O)(=O)n2nc(C)cc2C)ccc(Cl)c1Cl,0,0.3899495,5850 -258576,CCOC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.1967529,14288 -258585,CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21,0,0.4011651,5581 -258628,Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1,0,0.24601077,11286 -258639,O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.1432853,18114 -258645,O=C(Nc1ccc(Br)cc1)c1cnccn1,0,0.26877397,10178 -258666,COc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12367936,19485 -258670,Nc1nnc(CCc2ccccc2)s1,0,0.21186455,13330 -258674,Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1,0,0.50615597,3412 -258697,CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,0,0.16185166,16816 -258704,CS(=O)(=O)NCCSCc1c(F)cccc1Cl,0,0.19398227,14496 -258717,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2)C1,0,0.09117339,21516 -258729,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO,0,0.11217198,20261 -258735,COc1ccc(C(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1,0,0.5994032,2097 -258738,N#Cc1ccc(CSCC(=O)O)cc1,0,0.10663324,20627 -258742,CCn1c(=O)cc(O)c2ccccc21,0,0.26445475,10401 -258750,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)C2CCCCC2)cc1,0,0.09547297,21278 -258760,COCCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCOC,0,0.14942981,17678 -258765,O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.33047768,7586 -258795,O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccccc1,0,0.42066556,5125 -258798,CC(C)Oc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.26842433,10201 -258800,N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1,0,0.34787464,6998 -258805,O=C(CCC(=O)OCC(=O)c1ccccc1)NC1CCCCC1,0,0.07803953,22138 -258806,C=CCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.17554037,15833 -258815,Clc1ccccc1OCCN1CCCCC1,0,0.27003744,10129 -258822,CCCCc1ccc(NC(=O)C2CCCO2)cc1,0,0.26495618,10369 -258839,CCOC(=O)C1CCN(Cc2ccc(N(C)C)cc2)CC1,0,0.24097194,11576 -258860,CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1,0,0.08536956,21824 -258869,CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21,0,0.40057096,5602 -258877,CCCOc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.36672324,6426 -258885,CC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21,0,0.60680413,1997 -258887,CC(NC(=O)COc1ccccc1)C(=O)NC1=NCCS1,0,0.100104325,21009 -258908,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc(OC)c1OC,1,0.7978882,402 -258923,CCOC(=O)C1CCCN(Cc2ccc(OC)cc2OC)C1,0,0.19514114,14404 -258965,CCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1,0,0.12553458,19361 -258986,CC1CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)CC(C)O1,0,0.21591018,13083 -259001,Cc1c(C(N)=O)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1,0,0.569536,2467 -259025,CCCc1c(C)c2cccc(C)c2[nH]c1=O,0,0.4253808,5024 -259029,Cc1cc(C)n(C(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.077257976,22182 -259036,Cc1nc2ccc(Br)cn2c(=O)c1Cl,0,0.3616096,6555 -259058,C=CCSC1=N/C(=C\c2cc(OC)c3c(c2)OCO3)C(=O)S1,0,0.7034064,1043 -259059,COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,0,0.40329775,5522 -259062,CCCCN=C(C)c1c(O)c2ccccc2oc1=O,0,0.36960393,6335 -259081,CC1=C(C(N)=O)C(c2ccco2)C(C(N)=O)=C(C)N1,0,0.23007879,12227 -259087,CCc1c(C)[nH]n(CCC#N)c1=O,0,0.17214337,16068 -259092,N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2,0,0.70323694,1046 -259109,COc1ccc(C2CC(=O)C=C(NCC3CCCO3)C2)cc1,0,0.36991277,6325 -259137,O=C1CC(c2ccccc2)CC(O)=C1C=NCCCO,0,0.26445124,10402 -259138,CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.19287471,14562 -259150,COc1cc(CN2CC(C)OC(C)C2)cc(OC)c1,0,0.22077604,12779 -259168,c1ccc(Oc2nc(Oc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.5898243,2212 -259171,CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.29442045,9021 -259175,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.25961316,10639 -259187,COc1ccccc1Nc1nc(-c2cccs2)cs1,0,0.69445825,1109 -259188,COc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.44345924,4625 -259195,CCC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1,0,0.07088704,22430 -259201,COc1ccccc1N1C(=O)CC(Sc2nc(C)cc(C)n2)C1=O,0,0.30722913,8502 -259213,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C,0,0.2898503,9193 -259219,CC(C)(C)NCCCCOc1ccc(F)cc1,0,0.25972748,10635 -259252,COc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.3520045,6852 -259258,C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1,0,0.6117767,1930 -259261,COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl,0,0.6449281,1559 -259291,Fc1ccc(CN2CCCCCCC2)cc1F,0,0.12895243,19120 -259293,CCOc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.23317228,12044 -259297,Cc1cccc(N2CCN(c3cccc(C)c3)C2c2cccnc2)c1,0,0.24848302,11147 -259309,COC(=O)c1cc(OC)c(OCc2cc(C(=O)OC)oc2C)c(OC)c1,0,0.47275174,4012 -259319,CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.19714706,14260 -259321,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.12155511,19632 -259348,CCNC(=O)C1(c2ccccc2)CCCC1,0,0.1790774,15599 -259355,O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.2392733,11673 -259364,COc1ccc2ccccc2c1CN1CCN(C)CC1,0,0.31428367,8195 -259389,COc1ccc(NC(=O)C2CCCNC2)cc1OCC(C)C,0,0.11326792,20181 -259395,Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O,0,0.34829637,6978 -259404,CCOC(=O)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.1558279,17245 -259409,CCN(CC)CCCCCOc1ccccc1OC,0,0.39383033,5776 -259431,CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,0,0.35657945,6716 -259440,COc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.24435365,11370 -259455,COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1,0,0.58516806,2266 -259469,COC(=O)CCC(=O)Nc1cccc2c(NC(=O)CCC(=O)OC)cccc12,0,0.14439559,18025 -259500,COc1ccc(OC)c(NC(=O)C2CCCNC2=O)c1,0,0.16648199,16472 -259504,COc1ccc(C(O)c2nc3ccccc3n2C)cc1OC,0,0.42722547,4980 -259517,CC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.34487075,7103 -259538,CCOC(=O)c1c(C)n(C)c2cc(Br)c(C(=O)OC)cc12,0,0.3893946,5868 -259543,COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1,0,0.83711,216 -259549,CCOc1cccc(C(=O)Nc2cccnc2)c1,0,0.16471836,16614 -259564,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1,0,0.508717,3362 -259568,CCOC(=O)c1cn(CC)c2cc(N3CCOCC3)c(F)cc2c1=O,0,0.25084114,11040 -259575,Cc1ccc(C(C)C)c(OCCCN2CC(C)OC(C)C2)c1,0,0.4056821,5449 -259591,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1CC,0,0.07413404,22298 -259596,Cc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.4343964,4817 -259612,CCOc1ccc(C(=O)NCc2cccnc2)cc1,0,0.17135282,16131 -259629,Clc1ccccc1CSc1cn2c(n1)CCC2,0,0.24454573,11359 -259630,COc1cccc(C(=O)Nc2cccc(SC)c2)c1,0,0.21977521,12841 -259651,Cc1cc(C(=O)Nc2cccc(O)c2)co1,0,0.27060583,10095 -259665,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl,0,0.13888171,18421 -259670,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccc(F)cc1,0,0.26864597,10187 -259676,O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1,1,0.33645022,7373 -259687,O=C(Nc1ccncc1)c1ccccc1F,0,0.13541953,18648 -259691,CC(/C=C/c1ccccc1)=N/O,0,0.54592764,2792 -259708,CC(C)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.24224208,11495 -259709,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1,1,0.9678421,3 -259724,Cn1c(O)c(C=Nc2ccc3c(c2)CCC3)c(=O)n(C)c1=O,0,0.34380183,7138 -259727,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.17785543,15676 -259772,Cc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1,0,0.32573825,7745 -259773,CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1,0,0.33265314,7509 -259775,COC(=O)CSc1nnc(-c2ccncc2)o1,0,0.10896115,20471 -259777,COCC(C)NC(=O)c1ccc(N(C)C)cc1,0,0.18527158,15122 -259797,COc1cc(NC(=O)Cc2ccccc2)cc(OC)c1,0,0.2679329,10224 -259808,Cn1c(O)c(C=NCCOc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.25473002,10849 -259830,COc1ccccc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.36152193,6557 -259833,Cc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.08895613,21643 -259852,COC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.09324561,21408 -259867,CCc1c(C)nc(N)nc1OCC(F)(F)C(F)F,0,0.26309228,10469 -259874,CC1(C)Cc2ccccc2C(N)=C1C#N,0,0.37677374,6172 -259875,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.09618588,21225 -259917,COC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1,0,0.2024445,13939 -259920,CSCCC(=O)Nc1ccc(C(C)=O)cc1,0,0.13578762,18623 -259927,C=CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.5565105,2625 -259934,CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21,0,0.40365857,5514 -259939,CCOC(=O)CCCNC(=O)c1cncc(Br)c1,0,0.12502658,19390 -259946,COc1ccccc1NC(=O)CSc1ncn[nH]1,0,0.14775576,17795 -259952,Cc1ccc(CC2CC(=O)N(Cc3ccco3)C2=O)cc1,0,0.2352142,11920 -259955,CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.27178434,10036 -259956,CCCCOc1cccc(NC(=O)CSc2nccn2C)c1,0,0.11783935,19893 -259972,COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1OC,0,0.14455372,18016 -259981,COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC,1,0.54791963,2763 -259984,CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2,0,0.28061357,9629 -259986,Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C,0,0.43008322,4921 -259988,O=C(c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.06758854,22537 -259989,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1,0,0.8563315,149 -259996,COc1ccc(C)cc1S(=O)(=O)NC1CCCCC1,0,0.21850762,12922 -260049,COC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)CC1,0,0.08172235,21995 -260055,COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1,0,0.82303226,280 -260061,O=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.53835374,2892 -260078,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.6003633,2073 -260100,CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.12012839,19724 -260144,O=C(O)c1cccc(Sc2cc(Cl)ccc2C(=O)O)c1,0,0.26931113,10156 -260148,COc1ccc(CNC(=O)COC(=O)C2=Cc3ccccc3OC2)cc1,1,0.21696006,13019 -260149,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.17113757,16150 -260159,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.3195693,7991 -260173,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.22788219,12364 -260174,COc1cccc(C(=O)NCCCc2ccccc2)c1OC,0,0.2506953,11049 -260175,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.45311302,4420 -260217,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.36819652,6377 -260218,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.42613435,5004 -260224,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.8479285,176 -260262,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cccc(OC(F)(F)F)c4)c2C3=O)cc1OC,1,0.77406603,542 -260266,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1,0,0.81059223,334 -260278,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.28396705,9447 -260284,C[C@@]12C(=O)Nc3cc(F)c(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.872515,117 -260294,c1ccc(-c2cncnc2)nc1,0,0.17450753,15897 -260312,CC(C)(C)OC(=O)Nc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.16374458,16683 -260331,CC(NC(=O)Cc1ccccc1)C(=O)O,0,0.105387285,20716 -260339,CC/C=C(/NC(C)=O)c1ccccc1,0,0.25143743,11009 -260344,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)C1N2C(=O)OC(C)(C)C,0,0.24224897,11494 -260367,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.36174482,6550 -260404,CCCCNC(=O)C(CC)(ONc1ccccc1C(F)(F)F)c1ccccc1OC,0,0.34541464,7081 -260412,C=C(C)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C,0,0.21079926,13386 -260446,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.23987997,11648 -260450,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1,0,0.27012736,10123 -260473,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.10046612,20986 -260478,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CC1,0,0.2079945,13550 -260484,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.10046612,20987 -260522,COC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.23175773,12127 -260525,COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC,0,0.28206813,9555 -260533,CCOC(=O)[C@@H](C)NS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.16822353,16360 -260562,C=CCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.31431296,8194 -260567,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21,0,0.25888804,10672 -260578,C=CC(=O)Nc1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1,1,0.7146631,953 -260618,O=C(Nc1ccccc1)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.19319622,14541 -260649,CCOc1ccccc1N,0,0.25728318,10737 -260650,Nc1ccccc1C(=O)OCCc1ccccc1,0,0.20177537,13975 -260652,C=C(COC(C)=O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.5648002,2516 -260659,O=C([O-])[O-],0,0.19611941,14334 -260664,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0,0.19962469,14096 -260680,O=C(O)C[C@@H](O)C(=O)O,0,0.13282193,18847 -260698,CCOC(=O)CCNCC1COc2ccccc2O1,0,0.20702091,13614 -260705,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1,0,0.091872245,21480 -260709,COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.2619082,10525 -260755,COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.17084688,16180 -260757,COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.14658953,17878 -260784,CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1,0,0.18480344,15162 -260802,CC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1,0,0.52009606,3174 -260816,COCCCn1c(SCC(=O)NC(C)C)nnc1-c1ccccc1,0,0.108409755,20505 -260822,CC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1,0,0.15150224,17534 -260829,CCOc1ccccc1NC(=O)N1CCC(NC(=O)c2ccccc2C)CC1,0,0.14392589,18067 -260876,COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.25099927,11029 -260883,COCCCNC(=O)c1ccc2c(c1)OCO2,0,0.09256681,21440 -260885,O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1,0,0.32147458,7920 -260904,CCc1c(C)[nH]c2ccccc2c1=O,0,0.3379733,7331 -260972,Cc1sc2ncn(CC(=O)OCC(=O)NC(C)(C)C)c(=O)c2c1C,0,0.17010674,16229 -260978,Nc1nc2ccc(C(=O)Nc3ccccc3)cc2s1,0,0.40777004,5396 -261024,COc1ccc(CSc2nnc(N)s2)cc1F,0,0.27555084,9846 -261029,CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1,0,0.31980821,7984 -261030,Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1,0,0.4205635,5128 -261065,CC(C)n1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.113685116,20160 -261068,COCc1cc(=O)n2[nH]c(C)cc2n1,0,0.14157286,18224 -261094,Clc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.46183705,4242 -261147,O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.70938116,996 -261177,CCOC(=O)CNC(=O)CSc1nnnn1-c1cc(C)ccc1C,0,0.1607631,16886 -261181,Cn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.17315577,15981 -261186,CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.17723803,15712 -261211,Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1,0,0.2972263,8896 -261213,N#CCSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.18712439,14985 -261234,COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC,0,0.1677521,16382 -261238,Cc1cc(C)nc(SCc2nnc(SCC(=O)NCc3ccco3)n2-c2ccccc2)n1,0,0.1605753,16901 -261241,CCC(C)N(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1,0,0.09563713,21266 -261249,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)c(OC)c1,0,0.1724976,16037 -261270,CC1CCCC(C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.09054848,21557 -261280,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1,0,0.41488916,5249 -261290,OC1CN=C2C=CC=CN2C1,0,0.16216405,16796 -261296,CCN(CC)Cc1cc2ccccc2c2c1COC2,0,0.61928254,1837 -261321,COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.20392533,13830 -261330,CCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14723417,17831 -261386,COc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1,0,0.4176067,5199 -261397,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.22309734,12644 -261412,Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.4566172,4352 -261414,CCOc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N,0,0.6293612,1726 -261429,CCNC(=O)C1CC(=O)N(CC)C(=Nc2cc(Cl)c(O)c(Cl)c2)S1,0,0.29107392,9150 -261441,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1CC1CCCO1,0,0.08708062,21744 -261452,CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1,0,0.2859737,9369 -261461,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.20125438,14008 -261462,COc1ccc(OC)c(C(c2nnnn2CC2CCCO2)N2CCN(C)CC2)c1,0,0.12076934,19676 -261474,CCNc1oc(COc2cccc(C)c2)nc1C#N,0,0.38644704,5935 -261480,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.11569304,20032 -261498,O=C(NCc1ccc(F)cc1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.4320015,4883 -261507,Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16979043,16256 -261521,COCCn1nnnc1C(c1ccc(OC)cc1)N1CCC(C)CC1,0,0.31136188,8316 -261528,CC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.19595456,14348 -261530,Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccs3)C2)n1,0,0.2344456,11957 -261543,CN(C)CCCNCCCNC(=O)c1ccco1,0,0.15564908,17257 -261544,COC(=O)c1cn(CC(=O)NC2CCCCC2)c2ccccc12,0,0.16797854,16370 -261571,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21,0,0.4879956,3715 -261573,Cn1nnnc1SCC(=O)NC(C)(C)C,0,0.07129884,22418 -261574,COc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.2793071,9674 -261583,NC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N,0,0.78497344,474 -261585,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.21927035,12876 -261591,CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1,0,0.19106163,14687 -261597,CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1,0,0.21872962,12906 -261602,Fc1ccc(NCc2cccnc2)cc1,0,0.20552552,13728 -261603,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.15486664,17306 -261616,CCCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1,0,0.48690665,3744 -261626,N/C(=N\O)C1COc2ccccc2O1,0,0.18859243,14879 -261664,Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n1,0,0.15811147,17101 -261670,Cc1cccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1,0,0.32895237,7641 -261716,CCOC(=O)CSc1nnc(C2CCCCC2)n1C,0,0.13446082,18712 -261719,Cc1nn(C)cc1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.09283116,21430 -261766,COc1cccc(OCC(O)CO)c1,0,0.11414625,20132 -261777,CCc1cccc(CC)c1NC(=O)CSc1nnc(C(C)C)n1CC,0,0.17371355,15951 -261796,FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.49189442,3653 -261798,COc1cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc(OC)c1OC,0,0.40192574,5561 -261799,CCc1nc(SCc2cccnc2)[nH]c(=O)c1C,0,0.25006872,11074 -261809,O=C(O)CN1C(=O)CSc2ccccc21,0,0.1257363,19340 -261868,CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.31784025,8055 -261882,C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1,0,0.22457376,12552 -261886,COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C,0,0.4525747,4427 -261890,Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.35448813,6785 -261897,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.24095917,11578 -261905,O=C(O)c1cc2ccccc2n1-c1ccccc1,0,0.2508788,11035 -261916,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2C)n1,0,0.22308566,12645 -261926,CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.1643789,16641 -261927,COc1ccc(N2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)cc1,0,0.17805488,15668 -261937,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.13829713,18458 -261950,COc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1,0,0.28465292,9422 -261954,CCC(C)NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.054450717,22842 -261967,CCc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.20401382,13816 -261970,Cc1cccc(C)c1NC(=O)c1ccc(-n2cnnn2)cc1,0,0.117171794,19934 -261992,Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccco3)n12,0,0.36063063,6592 -261999,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(OC)c1,0,0.22785427,12366 -262001,NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.21619968,13070 -262003,Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1cnccn1)c1nnnn12,0,0.2582129,10698 -262025,COc1ccccc1N1CCN(C(=O)Cn2nnc(-c3cccs3)n2)CC1,0,0.17823268,15660 -262038,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1C,0,0.16358784,16698 -262087,COc1ccc(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1,0,0.2040059,13819 -262096,CC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21,0,0.29945326,8813 -262109,Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1,0,0.28095633,9614 -262123,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cc2c1,0,0.28962386,9217 -262125,CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.0717512,22395 -262175,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.319965,7976 -262188,CC(C)COC(=O)N1CC(O)CC1C(=O)O,0,0.34079295,7227 -262204,Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc12,0,0.14063744,18278 -262212,CC(C)c1nnc(SCC(=O)NCc2ccco2)n1C,0,0.15082249,17587 -262229,Cc1nn2cc(-c3ccc(Cl)cc3)nc2s1,0,0.31273568,8252 -262245,CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1,0,0.14415546,18052 -262251,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3C)NC(C)=O)CC2)cc(OC)c1OC,0,0.13845207,18450 -262256,COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC,0,0.54285336,2832 -262270,CC(=O)NC1(c2cccc(F)c2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1,0,0.13663065,18570 -262275,COCCn1nnnc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.20117536,14015 -262288,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)=C(O)C1,0,0.1748427,15873 -262297,Cc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.34990796,6916 -262305,CN(C(=O)c1ccccc1)c1nc2ccccc2s1,0,0.31084165,8335 -262309,CC1CCN(S(=O)(=O)c2cccc(C(N)=O)c2)CC1,0,0.19446234,14457 -262314,CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.36102828,6575 -262317,CS(=O)(=O)N(CCC(=O)O)Cc1ccccc1,0,0.11524228,20064 -262320,Nc1nc(Nc2ccccc2)nc2ccccc12,0,0.5533949,2672 -262337,O=C(O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.07574023,22238 -262340,Oc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.58205247,2301 -262342,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.32535577,7760 -262375,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Cl)cc1Cl,0,0.3307366,7574 -262381,CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.18610714,15054 -262401,CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1,0,0.090389535,21566 -262415,CCOC(=O)c1cc2sccc2n1CC(=O)OC(C)C,0,0.35654598,6717 -262420,Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.4649159,4185 -262456,CCNCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.23776403,11769 -262459,COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1,0,0.16621175,16491 -262472,COC(=O)c1c(NC(C)=O)sc2c1CCCC2,0,0.4254829,5018 -262484,O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N(CCO)CCO,0,0.27341002,9947 -262490,CCc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.3463047,7054 -262521,CCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C,0,0.29413226,9034 -262527,O=C(CN(Cc1ccccc1F)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.15800393,17108 -262563,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCC1,0,0.32427612,7801 -262572,C/C(Cl)=C/Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C,0,0.49424747,3605 -262578,CCOc1ccc(OCC)c(NC(=O)C2CCCN(c3ncccn3)C2)c1,0,0.2819088,9561 -262585,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)NC2CCCCC2)c1,0,0.13505776,18666 -262595,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.16269758,16762 -262604,CCOc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.19014302,14760 -262636,CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1,0,0.2712244,10064 -262669,Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1,1,0.3529027,6829 -262676,COCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2,0,0.3590218,6641 -262690,COc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.2913506,9140 -262701,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1,0,0.19237114,14593 -262718,CCOC(=O)c1nnn(-c2nonc2N)c1CNC(C)C,0,0.21530944,13119 -262720,Cc1ccc(CC(C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1,0,0.21962035,12847 -262722,CCOc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1,0,0.17578678,15819 -262735,NC(Cc1ccc2nonc2c1)C(=O)O,0,0.15004382,17638 -262753,COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1C,0,0.18420777,15210 -262761,CC(C)(C)NC(=O)C1N(c2cccnc2)C(=O)C2C(C(=O)Nc3ccccc3)C3(C)C=CC21O3,0,0.13905269,18405 -262793,CCOC(=O)CCCNS(=O)(=O)c1c(C)ccc2nsnc12,0,0.19557175,14375 -262804,CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21,0,0.26570675,10325 -262809,O=C1CC(c2ccccc2)Sc2ccccc2N1,0,0.40292832,5530 -262841,CS(=O)(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1,0,0.18414767,15217 -262843,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1,0,0.13780479,18489 -262847,COc1ccc(CC(=O)Nc2nncs2)cc1OC,0,0.14013149,18323 -262865,CCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1,0,0.20956059,13459 -262894,CCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1,0,0.19195744,14622 -262906,COc1ccccc1N1CCN(C(c2ccccc2Cl)c2nnnn2C(C)(C)C)CC1,0,0.41482234,5251 -262920,COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.15039124,17612 -262931,CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.09812001,21119 -262933,Cc1ccc(C)c(CN2C(=O)C(C)Oc3ccc(C)cc32)c1,0,0.46716857,4134 -262940,CN(C(=O)c1cc2sccc2n1C)C1CCCCC1,0,0.30359665,8657 -262948,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.42203107,5090 -262969,COc1cc(OC)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c1,0,0.41061884,5340 -262983,Cn1c(-c2ccccc2)cnc1SCC(N)=O,0,0.15299895,17419 -262993,O=C(O)c1csc(Br)c1Br,0,0.17311956,15983 -263019,CCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.21032354,13411 -263020,Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1,1,0.74158114,776 -263025,CCN(CC)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.23541324,11907 -263058,COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1,0,0.7320776,828 -263075,CN(C)CCC(=O)c1ccc2c(c1)OCO2,1,0.42542598,5022 -263079,CC(CN1CCCCC1)OC(=O)c1cc2ccccc2o1,0,0.25148416,11007 -263097,CCCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)C,0,0.09594708,21244 -263102,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.08266955,21954 -263108,CCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N,0,0.33347905,7476 -263116,CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12,0,0.27796593,9731 -263121,CCC(C)(C)n1nnnc1C(C(C)C)N1CCSCC1,0,0.25587013,10794 -263137,CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1,0,0.35362884,6809 -263146,CC1CCCN(c2ccc(C(=O)NCCc3ccccc3)cn2)C1,0,0.23549588,11900 -263172,COc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.22999406,12230 -263173,CCOC(=O)NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.30934924,8407 -263219,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1,0,0.15828256,17082 -263234,CCCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2,0,0.17480056,15875 -263236,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)s1,0,0.40090507,5595 -263244,COc1ccc(CCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1,0,0.21453767,13168 -263245,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2,0,0.11506894,20072 -263260,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccco2)cc1,0,0.56179285,2563 -263261,CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C)ccc32)CC1,0,0.14200722,18194 -263265,O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.18702938,14990 -263272,CCOc1ccc2nc(-c3ccccc3)[nH]c2c1,1,0.63925123,1608 -263294,CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2occc21,0,0.36027208,6607 -263299,CC1(C)CC(c2csc(N)n2)CCO1,0,0.28441316,9429 -263307,Cn1c(C(=O)OCC(=O)NCC2CCCO2)cc2sccc21,0,0.16272718,16758 -263362,C=C(C)Cn1c(NCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.18834554,14899 -263373,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cnccn3)c(=O)[nH]c12,0,0.20834802,13533 -263374,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.15685375,17179 -263392,COCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1,0,0.122528516,19561 -263395,COc1ccccc1N1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1,0,0.1493221,17686 -263410,O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1,0,0.19351111,14524 -263422,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1O,0,0.66760826,1320 -263439,CCN(CC)CCNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O,0,0.20454264,13792 -263442,COc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,0,0.43205717,4880 -263464,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1,0,0.17891034,15618 -263473,COc1cccc(N(CC(=O)Nc2ccccc2C)S(C)(=O)=O)c1,0,0.13288368,18838 -263475,O=c1cccc2n1CC1CC2CN(c2ncnc3c2cnn3-c2ccccc2)C1,0,0.55278593,2680 -263490,CCCOC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC,0,0.16803095,16367 -263494,CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1,0,0.11503021,20077 -263536,CCc1n[nH]c2c1/C(=N\O)CC(c1ccccc1)C2,0,0.34619436,7060 -263563,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.15781137,17117 -263575,COc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1,0,0.29631075,8920 -263576,CSc1ccccc1NC(=O)c1cccs1,0,0.2079198,13554 -263601,CCc1cc2c(NCCO)ncnc2s1,0,0.3010454,8749 -263634,CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1,0,0.2755144,9847 -263647,OCc1nc2ccccc2n1C/C=C/c1ccccc1,0,0.33244994,7516 -263659,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,0,0.1740489,15925 -263674,Cc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1,0,0.3448879,7101 -263683,CCOc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.077492975,22167 -263690,COc1ccc(Cn2c(C3CC3)nc3ccc(NC(C)=O)cc3c2=O)cc1,0,0.38562673,5954 -263719,Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1,0,0.28427777,9437 -263725,CC(C)(C)n1nnnc1CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2,0,0.20571236,13711 -263740,COc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)c(OC)c1,0,0.17822321,15661 -263742,CCN(CC)CCOC(=O)c1cccc(Br)c1,0,0.24166568,11533 -263748,CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1,0,0.18068863,15478 -263751,CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1,0,0.1304514,19004 -263798,COc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1,0,0.29463202,9012 -263802,COC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.12503101,19389 -263810,CCNCC(O)COCC(O)CNCC,0,0.24345133,11424 -263840,CCOCCCNC(=O)c1c[nH]c2cc(C)ccc2c1=O,0,0.24008614,11632 -263858,CCn1ccnc1C(O)c1ccc(N(C)C)cc1,0,0.26780355,10226 -263906,C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC,0,0.21377699,13215 -263915,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.3847258,5976 -263922,C/C(Cl)=C\Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.42494702,5033 -263927,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.18464671,15176 -263951,COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1OC,0,0.18929234,14825 -263987,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC(C)C,0,0.18681492,14999 -263988,O=C(NCCCO)c1ccc2[nH]c3ccccc3c2c1,0,0.23308775,12051 -263991,Cc1nnc(C)n1/N=C/C=C/c1ccccc1,0,0.50445485,3435 -264003,Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.37928396,6107 -264015,CC1(C)CC2(CC(C)(C)NC(=O)N2)NC(=O)N1,0,0.2458097,11298 -264038,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)c1,0,0.18849039,14889 -264055,COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O,0,0.6659451,1335 -264056,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC,0,0.43222785,4877 -264073,C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12408344,19452 -264098,Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)ccc1-n1cnnn1,0,0.29633114,8919 -264103,COc1ccc(N2C(=O)C(Cl)=C(N3CCCC3)C2=O)cc1,0,0.38093203,6077 -264118,CCCOc1cccc(C(=O)Nc2nnn(CCC)n2)c1,0,0.13710782,18532 -264124,Cc1nc(SCC(=O)NCCc2ccccc2)n[nH]1,0,0.093387485,21398 -264191,CCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O,0,0.13375127,18786 -264194,CCC(=O)Nc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.24759907,11184 -264197,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2,0,0.25468445,10851 -264198,CCC(=O)N1CCN(C(C)=O)C1c1ccccc1,0,0.14160292,18222 -264215,Cc1nc(N2CCC(C(N)=O)CC2)c2nnn(Cc3ccccc3)c2n1,0,0.23301227,12058 -264222,CCOC(=O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1,0,0.31210774,8278 -264273,COc1cccc(C(=O)Nc2ccc(NC(C)=O)cn2)c1,0,0.22618002,12458 -264302,CCOC(=O)c1ccc(N2C(=O)CC(SCC(N)C(=O)OCC)C2=O)cc1,0,0.22836007,12330 -264320,COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1,0,0.24579369,11299 -264335,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.08963965,21610 -264353,O=S(=O)(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.21853895,12920 -264364,COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1,0,0.4234251,5066 -264367,CCCC(=O)Nc1ccc(NC(=O)C2CC2)cn1,0,0.1802101,15505 -264391,Nc1nnc(CSCc2ccccc2)s1,0,0.2251894,12521 -264403,Cc1nnc(SCC(=O)Nc2nccs2)s1,0,0.11349505,20165 -264404,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1,0,0.2369153,11810 -264439,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1Cc1ccccc1,0,0.21619853,13071 -264454,C=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.30773288,8480 -264464,N#CCCn1c2ccccc2c2nc3ccccc3nc21,0,0.85481733,156 -264502,Cc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CCOCC1,0,0.13908127,18401 -264510,COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1,0,0.33616585,7380 -264525,COC(=O)Cn1c(=O)cnc2ccccc21,0,0.14886293,17720 -264534,CCCn1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21,0,0.31167048,8300 -264542,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.2206511,12788 -264548,CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1,0,0.2896969,9205 -264550,CCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.23495543,11935 -264576,CCOc1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.26747856,10240 -264577,CCOc1ccc(OCC)c(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.4206935,5124 -264600,Cc1cnc(C(=O)Nc2nnc(C(C)C)s2)cn1,0,0.21392918,13205 -264630,Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1,0,0.47851592,3904 -264643,CCc1ncc(C(O)c2cccc3ccccc23)n1C,0,0.47894868,3888 -264686,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC,0,0.20183498,13971 -264701,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C,0,0.1821623,15376 -264729,Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.29982972,8791 -264745,COc1ccc(-c2sccc2C(C)C(=O)O)cc1,0,0.2967474,8909 -264746,CC1CCCCC1NS(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.23501503,11928 -264751,Cc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1,0,0.45477542,4393 -264808,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,0,0.28632712,9358 -264816,CCOc1nc(NCc2ccco2)nc(Nc2ccc(OC)cc2)n1,0,0.5990254,2103 -264821,O=c1c2ccccc2n2nnnc2n1-c1ccccc1,0,0.38215163,6040 -264822,CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C,0,0.45521757,4382 -264831,COCCn1nnnc1C(c1ccccc1)N1CCN(C)CC1,0,0.13818932,18466 -264835,Cc1ccc(C(=O)CSc2ccccn2)cc1,0,0.27142426,10053 -264837,CCc1cc2c(NCC(=O)O)ncnc2s1,0,0.19112659,14676 -264840,Cc1cccc(-c2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1,0,0.647181,1528 -264842,CCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.12391079,19467 -264845,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.30034685,8772 -264854,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.20180699,13973 -264868,CCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1,0,0.6317847,1697 -264869,COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.12651904,19286 -264875,COCCn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2,0,0.16305047,16740 -264888,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccn1,0,0.0908951,21536 -264908,CCC(c1nnnn1C1CCCCC1)N1CCN(C2CCCC2)CC1,0,0.187264,14978 -264917,CCOC(=O)CCc1nc2ccccc2[nH]1,0,0.2472986,11218 -264943,CCOc1ccc(C(C#N)N2CCOCC2)cc1OC,0,0.26626396,10293 -264965,Cc1ccc(S(=O)(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1,0,0.14483374,17989 -264979,Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1,0,0.29213998,9107 -264982,CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1,0,0.17248665,16039 -264988,CCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.16236678,16783 -264994,Cc1ccc(CN2CCC(C(=O)NCCC(C)C)CC2)o1,0,0.19087233,14700 -264996,Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1,0,0.55129755,2708 -265003,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2)cc1OC,0,0.16518736,16575 -265039,CCNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1,0,0.1990592,14129 -265054,COCCCNC(=O)C1CCCN(C(=O)Nc2ccc(OC)cc2)C1,0,0.09474319,21319 -265063,COCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.2067557,13630 -265076,Cc1nc2ccccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.2537396,10897 -265080,CCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O,0,0.6191202,1840 -265098,CC(C)CC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.15267181,17444 -265125,O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14886123,17721 -265143,CCCCCCNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.5359835,2929 -265147,CCSc1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.12872456,19143 -265159,CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1,0,0.17421284,15915 -265164,COc1ccc2c(c1)cc1n2CCN=C1N,0,0.34566647,7069 -265208,Cc1cc(=O)n2c(-c3ccccc3C)n[nH]c2n1,0,0.30816928,8462 -265221,CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.44190088,4660 -265222,COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.1944177,14460 -265238,COCCNC(=O)C(c1ccccc1C)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.10358583,20809 -265262,COCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccncc2)s1,0,0.18409668,15218 -265264,Cc1c(CN2CCCCC2)c(O)n(CCCO)c(=O)c1C#N,0,0.40485233,5472 -265267,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccco3)n2C)n(C)c1=O,0,0.18841055,14898 -265271,COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1,0,0.1516918,17520 -265281,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NCC2CCCO2)c(C)c1,0,0.07095339,22427 -265297,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N,0,0.3076005,8482 -265326,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4OC)CC3)n2)c1,0,0.6252103,1771 -265334,C=CCOc1ccccc1CNCc1cccnc1,0,0.18080999,15466 -265346,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccco1,0,0.16964582,16263 -265356,CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1,0,0.13026801,19014 -265362,COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1,0,0.59975064,2087 -265365,O=C(CC(C(=O)O)C1CCCO1)Nc1cccc(C(F)(F)F)c1,0,0.0902688,21574 -265368,CN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.262231,10505 -265378,Cc1nc(NC(=O)CSc2ccccc2N)sc1C,0,0.40265575,5538 -265389,COc1ccc(Cl)cc1NC(=O)CCN1CCN(c2ccccc2C)CC1,0,0.3957658,5728 -265396,CN(C)c1ccc(C2NCCS2)cc1,0,0.25812998,10703 -265399,COc1ccc(OC)c(NC(=O)c2cc3sccc3n2C)c1,0,0.51489407,3267 -265420,COCCCn1c(SCC(=O)N(C)C)nnc1-c1ccccc1,0,0.069164194,22488 -265422,COCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.16137362,16848 -265435,Cc1cc(C)cc(NC(=O)NCc2nnc(SCc3ccccc3)n2C)c1,0,0.3100597,8379 -265437,CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C)on1,0,0.15823555,17088 -265457,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.10395944,20787 -265468,O=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.14606534,17911 -265494,CC(C)C1Oc2ccccc2N(CC(=O)NCCCN2C(C)CCCC2C)C1=O,0,0.09779989,21140 -265498,Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1,0,0.62621444,1759 -265527,C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1,0,0.103380665,20820 -265550,COc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.08317811,21939 -265599,COCc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2,0,0.08236445,21968 -265605,CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(O)c1,0,0.2429502,11452 -265612,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)C,0,0.1196698,19764 -265617,CCN1CCN(CCNC(=O)c2cn(C(C)c3ccccc3F)nn2)CC1,0,0.14382724,18071 -265620,CCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21,0,0.20379409,13843 -265636,COCCCNC(=O)C1CCN(c2ncccn2)CC1,0,0.14461905,18011 -265646,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cc(C)on2)c1,0,0.26603594,10307 -265669,CC(=O)Nc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.17194791,16082 -265680,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.35330504,6819 -265731,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.52503616,3106 -265761,CCCC1(C(=O)OC)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.14392014,18068 -265782,O=C(Cc1ccccc1)OCCN1CCCCC1,0,0.20108739,14022 -265789,CC(C)(C)C(=O)CCN1C(=O)C2(OCCO2)c2ccccc21,0,0.18578571,15077 -265794,CCC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1,0,0.26645568,10283 -265805,CN1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1,1,0.22617489,12460 -265850,Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.2391436,11682 -265851,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.27259025,9983 -265861,C/C(Cl)=C\CNC(C)c1ccccc1,0,0.27198428,10027 -265877,CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.22836101,12329 -265906,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccc(C)cc2)CC1,0,0.42141455,5105 -265907,COc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc(OC)c1,0,0.2791863,9678 -265916,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1,1,0.18207069,15382 -265926,CC(=O)c1ccc(NC2OC(C)C(O)C(O)C2O)cc1,0,0.24390721,11397 -265945,O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.3715619,6281 -265961,Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1,0,0.3199782,7975 -265974,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=C(C)N(C)C,0,0.5168703,3224 -266010,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1,0,0.2066259,13638 -266011,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.1756925,15828 -266022,COCCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl,0,0.63435864,1670 -266057,CC1Oc2ccccc2N(CC(=O)c2ccccc2)C1=O,0,0.312368,8261 -266075,Cc1cc(N)n2ncc(-c3ccccc3)c2n1,0,0.38735119,5909 -266110,COc1ccc2c(Cl)c(C(N)=O)sc2c1,0,0.4146959,5253 -266113,CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)C1c1ccco1,1,0.5868591,2248 -266119,Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.46462196,4195 -266120,CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.17372881,15949 -266162,COc1ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O,0,0.49934462,3520 -266175,COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.483877,3800 -266178,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCC2C)c1,0,0.2211032,12755 -266186,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCC(C)CC3)cc2c1,0,0.15203395,17483 -266210,Cc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1,0,0.1529185,17427 -266224,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1,0,0.2815109,9578 -266225,COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)cc1,1,0.31990063,7980 -266291,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCOCC1,0,0.28153378,9577 -266311,COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1,0,0.79655355,414 -266312,CCOC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.31791213,8052 -266330,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.14296494,18135 -266337,NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1,0,0.16042441,16909 -266351,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.06693673,22554 -266354,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)c(Cl)c1)N2,0,0.3214439,7921 -266360,Cc1nc(=S)n(-c2ccccc2)[nH]1,0,0.14245503,18164 -266375,COCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.105684325,20696 -266387,O=C1Nc2ccc(S(=O)(=O)NCc3ccco3)c3cccc1c23,0,0.5841026,2279 -266399,CCOc1ccc(OCC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.16271386,16760 -266404,c1csc(-c2ccc3ccccc3n2)c1,0,0.5910611,2193 -266412,Cc1cc2cc(OCC(=O)O)ccc2n1C,0,0.18011653,15514 -266415,COc1ccc(C2NCCO2)cc1OC,0,0.18114208,15445 -266420,COc1ccc(OC)c(NS(=O)(=O)c2cccs2)c1,0,0.31651524,8110 -266422,CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1,0,0.24690403,11236 -266446,CCN(CC)C(=O)C1CC(=O)OC1(C)C,0,0.116369784,20001 -266450,COc1ccc2ncn(-c3ccccc3)c2c1,0,0.314769,8176 -266464,CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.13224404,18881 -266484,COc1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.17338224,15972 -266485,N#Cc1cn(CC(=O)O)c2ccccc12,0,0.18427254,15206 -266506,CCOCCNC(=O)c1ccccc1C(=O)NCCOCC,0,0.1754138,15844 -266507,Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)n1CC(C)C,0,0.17093456,16174 -266522,CCCN1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,0,0.19056602,14725 -266530,O=C1NC2(CCCCC2)Oc2ccccc21,0,0.3069335,8511 -266542,COc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1,0,0.17594388,15808 -266552,CCCCC(=O)Nc1ccc(NC(=O)C(C)C)cn1,0,0.08611642,21793 -266579,C=CCn1c(Sc2nncn2C)nc2c1c(=O)[nH]c(=O)n2C,0,0.16516952,16578 -266603,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1,0,0.43307754,4856 -266630,CC(CNC(=O)c1cncc(O)c1)NC(=O)c1cncc(O)c1,0,0.14518966,17967 -266660,Cc1cc(=O)n2[nH]c(-c3ccc(F)cc3)nc2n1,0,0.26300144,10474 -266662,Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1,0,0.36244053,6537 -266686,COc1ccc(C2(NC(C)=O)CCN(C(=O)c3ccco3)CC2)cc1,0,0.14157058,18225 -266689,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cccs2)cc1,0,0.1540286,17363 -266695,CC(C)COc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.3486696,6965 -266711,COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2,0,0.75260943,703 -266727,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccn1,0,0.28661373,9343 -266733,Nc1nnc(-c2cc3ccccc3oc2=O)s1,0,0.35049638,6897 -266736,CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O,0,0.67220587,1282 -266740,CCCC(C)NS(=O)(=O)c1ccccc1,0,0.14779586,17792 -266751,Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1,0,0.114116415,20136 -266754,CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCCO2)s1,0,0.19554952,14380 -266757,O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1,0,0.17597839,15803 -266762,Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1,0,0.17527209,15848 -266777,COc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1,0,0.19597152,14346 -266790,Cc1cccc(NCc2ccccc2O)n1,0,0.21660295,13041 -266810,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCOCC1,0,0.05275386,22879 -266814,NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2ccccc2)C1=O,0,0.3682007,6376 -266819,CC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)oc1C,0,0.10053181,20982 -266842,CC1CCCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)C1,0,0.04284051,23007 -266883,COC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.23582445,11880 -266894,O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CCCCC1,0,0.08379083,21903 -266919,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.17189726,16085 -266920,COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1,0,0.37068295,6308 -266937,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1,0,0.46881238,4092 -266939,CCSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1,0,0.1358315,18620 -266976,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,0,0.8552437,155 -267006,O=C(O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.12065742,19682 -267039,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1COCCO1,0,0.10448689,20760 -267048,COc1cccc(CNCC(=O)N2C(C)CCCC2C)c1,0,0.15326619,17402 -267084,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1,0,0.33521673,7416 -267096,CCC(=O)Nc1cc(NC(=O)CSc2nnc(C(C)C)n2CC)ccc1C,0,0.15803832,17104 -267118,COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC,0,0.6564952,1436 -267130,O=C(O)c1ccccc1-c1nc2ccccc2c(=O)[nH]1,0,0.2347792,11945 -267141,O=S(=O)(O)c1nnc2sc3ccccc3n12,0,0.16107023,16865 -267151,COc1cc(-c2cc3nc(C)c(C)c(=O)n3[nH]2)cc(OC)c1OC,0,0.5339811,2956 -267157,CCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.2178857,12961 -267167,Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1,0,0.33374292,7471 -267173,CCC(=O)N(CCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.37854907,6123 -267187,O=C(NCc1ccccc1F)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.11856107,19841 -267194,Cc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1,0,0.3716876,6279 -267211,COc1cccc(NC(=O)CSc2nncn2N)c1,0,0.11705807,19942 -267212,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.08679341,21760 -267220,O=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1,0,0.27577743,9836 -267222,Cc1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1,0,0.13431545,18726 -267224,COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.25170323,10997 -267229,c1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1,0,0.0953046,21289 -267258,COc1cc(C(=O)N(CCCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc(OC)c1OC,0,0.41800106,5190 -267289,COc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,0,0.313592,8227 -267291,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nnc(-c2ccccc2)s1,0,0.3050852,8584 -267304,NC(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21,0,0.17518242,15855 -267313,COC(=O)COc1cccc(-n2cnnn2)c1,0,0.12996143,19043 -267315,COc1ccc(-c2csc(N3CCOCC3)n2)cc1OC,0,0.35349503,6815 -267329,COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09865275,21092 -267335,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,0,0.28105587,9606 -267338,CCN(CC)C(=O)Nc1ccc2c(c1)nnn2C,0,0.06680488,22564 -267345,CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)CC1,0,0.12039425,19706 -267376,COc1ccc(Cn2nnnc2C(C(C)C)N2CCc3ccccc32)cc1,0,0.4752258,3964 -267417,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12,0,0.4241434,5050 -267437,CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)CC1,0,0.07819989,22131 -267455,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)CC1,0,0.119564295,19772 -267496,CCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\C=C(\[C@@H](C)C(=O)OC)C(=O)[C@H]2[C@@H]1C,0,0.25428328,10870 -267500,COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1,0,0.7857351,473 -267514,O=C(O)CN1C(=O)N/C(=C\c2cccn2-c2ccc(P(=O)(O)O)cc2)C1=O,0,0.38135305,6061 -267553,Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.8560774,152 -267557,N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1,0,0.59621185,2131 -267565,O=S(=O)(c1ccc2c(c1)C(O)c1ccccc1CC2)C(F)(F)F,0,0.501376,3489 -267647,C=CS(=O)(=O)N(Cc1ccccc1Br)[C@H](CO)Cc1ccccc1,1,0.28435302,9432 -267649,C=CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCO,0,0.22953786,12262 -267705,CCCCN(CC1=C(N2CCCC2)COC1=O)C(=O)OCc1ccccc1,0,0.23148799,12139 -267720,COc1cc(C)nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.36983743,6329 -267727,COc1cc2cnc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2cc1OC,0,0.84415966,191 -267738,Cn1cncc1C#Cc1ccc2cc(CCO)oc(=O)c2c1,0,0.45126662,4446 -267739,Cn1cncc1C#Cc1ccc2cc(CCCO)oc(=O)c2c1,0,0.4220938,5086 -267752,c1ccc(-c2cc3ncccc3cn2)cc1,0,0.3446473,7110 -267804,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1,0,0.5574621,2616 -267827,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cc(F)cc(F)c4)ccc3n2C)c1,0,0.52125514,3158 -267835,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3n2C)c1,0,0.49548486,3588 -267839,COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4ccc(OC)c(OC)c4)cc23)cc(OC)c1,0,0.75590456,679 -267848,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5cc[nH]c5c4)cc23)c1,0,0.7948126,427 -267877,COc1cc2cc(CCOC(=O)c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.39457554,5757 -267920,CCCCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.40290764,5531 -267930,O=C(OC1(c2cc3ccccc3c(=O)o2)CCCCC1)c1ccc(C(F)(F)F)cc1,0,0.63672465,1636 -267943,COc1cc2c(C(F)(F)F)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.7261587,869 -267948,COc1ccc(-c2cc3ccccc3c(=O)n2OC)cc1,0,0.4709433,4048 -267951,Nc1ccc(-c2cc3ccccc3c(=O)n2CCCCO)cc1,0,0.47859696,3902 -267962,COc1cc2cc(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)oc(=O)c2cc1OC,0,0.5357506,2933 -267966,COc1ccc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc1,0,0.3956881,5731 -267971,COc1cc2cc(C[C@H](C)O)oc(=O)c2cc1OC,0,0.33950874,7273 -267991,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(N(C)C)nc4)ccc3n2C)c1,0,0.80410904,362 -268009,NC(=O)c1nc[nH]c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.30926347,8412 -268014,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.65584767,1444 -268023,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,1,0.53243303,2984 -268027,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.3613988,6564 -268066,C[C@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@H]3N2C1=O,0,0.36959058,6336 -268076,CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.117832646,19894 -268093,CCOc1cc(OCC)c(C(C)=O)cc1OCC,0,0.26191816,10523 -268125,C[C@@]12C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.5167569,3230 -268126,COc1ccc(CN2CC(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.39413744,5767 -268142,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N12,0,0.5637125,2537 -268156,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(C)c1,0,0.3566362,6714 -268181,C=CCC(NC(=O)Cc1ccccc1)C(=O)NCCC,0,0.13419753,18734 -268184,Cc1nc(SCC(C)C)[nH]c(=O)c1Cc1ccccc1,0,0.33056748,7582 -268190,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.2164858,13052 -268212,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCCc2ccccc21,0,0.15018398,17630 -268247,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.27652514,9796 -268258,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.1348971,18679 -268259,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.2829888,9494 -268269,CC(C)C(=O)Nc1cccc2nsnc12,0,0.2689145,10172 -268271,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.2380813,11743 -268281,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(F)cc1,0,0.07888352,22108 -268288,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.17097753,16169 -268291,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.077284865,22181 -268312,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.16730364,16419 -268343,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,0,0.7232926,896 -268346,CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1,0,0.75786155,666 -268354,CCC(CO)Oc1cc(NCc2ccccc2F)c2ncn(C(C)C)c2c1,0,0.65315473,1466 -268381,C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.5205515,3169 -268387,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.59203374,2179 -268389,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.34479308,7106 -268391,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1[C@H](C)CC,0,0.23711117,11802 -268397,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1[C@H](C)CC,0,0.17643909,15772 -268401,N#Cc1ccc(N=c2ssnc2Cl)cc1,0,0.33568934,7398 -268409,CCCCn1c(O)c(N=Nc2ccccc2O)c2ccccc21,0,0.6921721,1136 -268430,Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3cc(Br)ccc3c2n1,0,0.6977244,1087 -268435,CN(C)c1ccc(-c2cc(O)c3ncccc3c2)cc1,0,0.8326176,236 -268441,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O,0,0.32965288,7620 -268491,O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.32269362,7870 -268497,COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1,0,0.64413255,1565 -268506,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ncccc4c3)C2)cc1OC,0,0.67786825,1232 -268519,COc1ccc([C@H]2CC(=O)C=C(c3ccc(SC)cc3)C2)cc1OC,0,0.6655363,1339 -268533,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.8452448,185 -268535,O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,1,0.79788554,403 -268541,C/C=C/C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1,0,0.60662436,2001 -268543,COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1,0,0.6952572,1101 -268572,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(-c3ccccc3)c(F)c1)C2,0,0.33789575,7334 -268588,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.15565218,17256 -268590,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.22326787,12633 -268598,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.19617127,14327 -268606,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.46294817,4226 -268608,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.48190537,3837 -268612,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.39726877,5700 -268616,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.1620438,16805 -268621,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.20021887,14064 -268626,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.16718198,16430 -268642,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.103743285,20802 -268666,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.35920757,6634 -268681,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,1,0.6220534,1805 -268683,Oc1ccc(Cl)c(Cl)c1Cl,0,0.4493531,4490 -268692,C=CCOC(=O)c1ccccc1N,0,0.1860208,15064 -268751,CCCCOCCOCCOCCCC,0,0.2514909,11006 -268761,O=[N+]([O-])c1ccccc1CCl,0,0.35802966,6674 -268768,CC1(C)CC(=O)C=C(c2cccc(O)c2)C1,0,0.19677138,14286 -268792,COc1ccccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.699624,1074 -268797,O=C1C=C(c2cc3ccccc3s2)C[C@@H](c2ccc(F)cc2)C1,0,0.7624385,638 -268801,O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(F)cc2)C1,0,0.90521836,63 -268804,Cc1cc(Cl)ccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.7762737,528 -268813,Cc1cc(C)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1,0,0.6951508,1103 -268821,COc1ccc([C@H]2CC(=O)C=C(c3c(OC)cccc3OC)C2)cc1,1,0.7135843,964 -268877,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1C(F)(F)F,0,0.7573742,670 -268909,O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.7737722,543 -268930,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.09318764,21411 -268959,COc1ccc(CN(C)C(=O)Cn2ccc(N)nc2=O)cc1OC,0,0.11925258,19791 -268979,O=C1O[C@@H](c2ccc(O)cc2)Cc2cccc(O)c21,0,0.31096575,8329 -269014,CC(C)=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,0,0.5759133,2384 -269031,C=C(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.38430366,5990 -269036,CCC(C)(O)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.334601,7436 -269047,COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc(O)c3oc2c1,0,0.27251217,9990 -269053,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)C(C[C@@H](O)C5C([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)C34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.5337185,2961 -269071,CN(C)c1ccccc1-c1csc(N2CCC(C(N)=O)CC2)n1,0,0.30702606,8509 -269112,CCOC(=O)CN(C(=O)CN1CCOCC1)c1ccc(Br)cc1,0,0.18082497,15463 -269135,CC(C)Oc1snc(Cl)c1C(N)=O,0,0.32133052,7925 -269145,Cc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1,0,0.28890127,9249 -269151,C=CCN(CC=C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.28802687,9289 -269164,Cc1cc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)no1,0,0.28865883,9259 -269198,Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12,0,0.33851036,7318 -269213,O=C(c1ccco1)N1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.13766006,18499 -269249,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.19652095,14303 -269250,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1,0,0.2616656,10539 -269255,CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.20629187,13658 -269261,CC(C)n1nnnc1SCC(=O)NCc1ccco1,0,0.16444245,16638 -269268,CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.22210553,12704 -269284,Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1C,0,0.12999171,19039 -269300,COCCn1nnnc1CN1CCOCC1,0,0.13157119,18927 -269302,Cc1nccn1CCC(=O)O,0,0.108583726,20490 -269323,CCOC(=O)CSc1nc(CC)nc2ccccc12,0,0.30194163,8725 -269340,CC(O)C(O)C(O)C(O)C1NCCS1,0,0.29812515,8865 -269350,CCOC(=O)c1ccc(Oc2nc(NC)nc(SC)n2)cc1,0,0.37070966,6307 -269365,N=c1nc(SCCC(=O)O)ss1,0,0.18823515,14909 -269373,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)n2C)n1,0,0.22532292,12510 -269377,Cc1cccc(NC(=O)CCc2ccc(C)o2)c1,0,0.26408812,10421 -269392,Cc1sc2ncn(CC(=O)OC(C)C(=O)NC(C)(C)C)c(=O)c2c1C,0,0.24766494,11181 -269428,COc1ccc(C(=O)N(CCCO)C(C)C(=O)NC2CCCCC2)cc1OC,0,0.07976703,22076 -269474,COc1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1,1,0.66060215,1398 -269479,COc1cc2sc3cc(NCc4ccc5c(c4)OCO5)ccc3c(=O)c2cc1OC,0,0.7236991,892 -269487,N#CCCCc1cc2ccccc2cn1,0,0.25547412,10818 -269498,Cc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12,0,0.63455385,1667 -269503,Cn1c(-c2ccccc2)c(C#Cc2ccc(N)cc2)c2ccccc21,1,0.89084893,81 -269506,C1=C(c2cc3ccccc3cn2)CCCC1,0,0.42290136,5078 -269520,COC(=O)c1ccc2[nH]c(C3(O)CCCCC3)c(C)c2c1,0,0.5236235,3125 -269530,CC(C)(O)c1cc2ccccc2c(=O)o1,0,0.32936803,7630 -269541,Fc1ccc2cnc(-c3ccccc3)cc2c1,0,0.56988776,2461 -269545,Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC1CC1)C(C)C,0,0.08504124,21843 -269548,N#Cc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1,0,0.20614141,13672 -269556,COc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1,0,0.20429349,13805 -269561,CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCCCC1,0,0.15636358,17213 -269574,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.6291137,1730 -269587,COc1ccccc1S(=O)(=O)Nc1ccc2nc(C)sc2c1,0,0.21436468,13179 -269597,CCC(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CC(C)OC(C)C1,0,0.15732831,17140 -269610,Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1C,0,0.24145827,11545 -269615,Cn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10886339,20478 -269624,CC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14174992,18209 -269630,O=C1COc2ccc(C(=O)COC(=O)CCOc3ccccc3)cc2N1,0,0.11917424,19795 -269634,Cn1ccnc1SCC(=O)Nc1cccc(C#N)c1,0,0.07081863,22433 -269663,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.2687327,10183 -269667,COc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.121780425,19618 -269671,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1,0,0.23202427,12114 -269677,CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.18569714,15085 -269693,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.14986847,17648 -269694,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.12888852,19127 -269696,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15369476,17388 -269699,O=C(OCC(=O)N1CCCCC1)c1cc(=O)[nH]c2ccccc12,0,0.09553031,21272 -269708,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.23091358,12175 -269711,CCOc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.10360656,20805 -269729,COc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)c(OC)c1,0,0.13918047,18393 -269733,COc1ccc(C(=O)NC(=O)COC(=O)C2CC2C)cc1,0,0.0964159,21209 -269736,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)N1CCCCCC1,0,0.08563487,21810 -269745,O=C(CSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCC1,0,0.11830849,19854 -269756,N#Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.20643479,13647 -269769,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O,0,0.079568565,22084 -269779,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.18554825,15100 -269784,CC(OC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.13794477,18483 -269793,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC1CCS(=O)(=O)C1,0,0.1299206,19049 -269819,CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.107396856,20575 -269823,CCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.24401781,11393 -269841,CCOc1ccccc1Nc1nnc(SCC(=O)NC2CC2)s1,0,0.1995677,14102 -269854,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)/C=C/c1ccccc1,0,0.47866866,3898 -269877,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])o1,1,0.9292823,33 -269889,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.084296845,21879 -269892,CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)cc1,0,0.14121287,18246 -269923,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2)cc1,0,0.11025378,20390 -269925,COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.061275966,22714 -269937,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1C,0,0.20664243,13636 -269951,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1ccco1,0,0.26513886,10359 -269961,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cc2ccccc2o1,0,0.46613094,4150 -269964,NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.34488449,7102 -269969,Cc1nn(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-],0,0.09949052,21039 -269999,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCCc1ccc(F)cc1,0,0.06446612,22634 -270001,O=C(CNC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)ccc1Cl,0,0.26938438,10151 -270004,Cc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C,0,0.09429317,21353 -270007,COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC,0,0.17923227,15582 -270015,COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2SC)cc(OC)c1OC,0,0.26570207,10326 -270017,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccc(O)c1,0,0.25196448,10976 -270036,O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)F)cc1,0,0.14575943,17925 -270068,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1,0,0.08269378,21953 -270071,Cn1nc(C(=O)NNC(=O)c2ccccc2F)c2ccccc2c1=O,0,0.20101552,14027 -270074,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(C)=O)C1=O,0,0.13536234,18651 -270096,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cnccn1,0,0.24701548,11230 -270099,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.30882815,8430 -270102,Cc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.18176973,15406 -270112,CC(C)OCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1,0,0.11675251,19971 -270144,O=C(NCc1ccccc1CN1CCOCC1)c1ccc(-n2cccn2)cc1,0,0.113079764,20200 -270157,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC,0,0.17962667,15553 -270164,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1,0,0.065933056,22598 -270219,Cc1cc(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c(C)n1C,0,0.14849484,17743 -270244,CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1,0,0.19070151,14715 -270277,Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c2ccccc2n1,0,0.06038629,22730 -270286,O=C1CN(C(=O)COC(=O)Cc2ccccc2F)c2ccccc2N1,0,0.09768114,21145 -270291,O=C(CSc1nnc(-c2ccccc2F)o1)NC1CC1,0,0.081985064,21983 -270304,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(OC(F)F)cc1,0,0.35100952,6878 -270329,Cc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.058436498,22761 -270339,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O,0,0.11785577,19889 -270351,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1,0,0.22791171,12360 -270370,CCN(CC)c1ccc(C=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.59092903,2195 -270373,CNc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-],0,0.12881523,19135 -270377,Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccco1,0,0.08523257,21834 -270380,CCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1C,0,0.39288807,5794 -270382,O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2,0,0.13152547,18935 -270392,COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1,0,0.09004846,21588 -270400,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.17657562,15761 -270411,COc1cc(OC)cc(C(=O)NNC(=O)CCC2CCCC2)c1,0,0.08679545,21759 -270420,O=C(CNC(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12,0,0.1328347,18845 -270421,CCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.25321722,10920 -270429,CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2c1=O,0,0.2992718,8824 -270437,CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1,0,0.38951236,5865 -270452,CCc1ccc(C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.2352533,11916 -270455,O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCCC1,0,0.17392692,15936 -270456,COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.15774557,17123 -270471,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.1345231,18707 -270487,COc1cc2c(cc1OC)CN(C(=O)CCNC(=O)c1ccccc1Cl)CC2,0,0.28281635,9500 -270493,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.23650129,11836 -270532,CC1CCCC(NC(=O)COC(=O)Cc2ccc(Cl)cc2)C1C,0,0.1622999,16786 -270533,COc1cc(Cl)c(C)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.09555134,21270 -270535,CC(Sc1cccc[n+]1[O-])C(=O)NC1CCCCC1C,0,0.15320586,17404 -270548,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.18031022,15496 -270557,O=C(COC(=O)COc1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.051134434,22905 -270573,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1N1CCOCC1,0,0.07432551,22288 -270580,COc1cc(C)ccc1OC(C)C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.45493206,4389 -270587,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCNC(=O)C1,0,0.41276848,5289 -270588,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ccccc2O)CC1,0,0.39832288,5671 -270591,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.1510076,17573 -270624,COc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.104068965,20782 -270630,COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2N)cc1OC,0,0.0631202,22688 -270658,COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1OC,0,0.054879658,22833 -270664,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1F,0,0.053871296,22859 -270701,CCCCn1c(N)c(N(C)C(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O,0,0.26294458,10476 -270725,CCN(C(=O)COc1ccc(C(C)=O)cc1)c1cccc2ccccc12,0,0.40967578,5359 -270728,COCc1c(C(=O)N2CCN(c3ccccc3C)CC2)oc2ccccc12,0,0.63011444,1712 -270737,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)c3c(c2)OCO3)c1,0,0.39925683,5642 -270767,N#CC1(NC(=O)CSc2nnc3n2CCCCC3)CCCCC1,0,0.09765042,21147 -270783,CS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.12587903,19331 -270795,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1COc2ccccc2O1,0,0.1751991,15854 -270804,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C2=O,0,0.07573406,22239 -270815,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1cccs1,0,0.24230734,11489 -270819,Nc1cc(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.22176874,12721 -270821,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.042675663,23013 -270834,CCOC(=O)c1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cn2)cc1,0,0.24627315,11271 -270837,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.3390525,7297 -270860,Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.89587843,75 -270868,CCc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.19956973,14101 -270870,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.1156449,20037 -270874,COC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1,0,0.17919014,15584 -270881,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2,0,0.09906762,21067 -270883,N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc(F)cc1,0,0.17843942,15648 -270900,Cc1nc(SCC(=O)N2CCN(c3ccccn3)CC2)c(C#N)c(C)c1C,0,0.53392404,2957 -270906,COc1ccc(NC(=O)CON=CC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.38358217,6008 -270907,O=C(O)CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.17355925,15959 -270912,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.06451923,22630 -270916,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.2640959,10419 -270919,Cc1cc(NC(=O)COC(=O)c2cnccn2)ccc1Br,0,0.13364223,18792 -270929,Nn1c(SCC(=O)NC2CCCc3ccccc32)nnc1C1CC1,0,0.13848537,18449 -270937,CC(C)CC1NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O,0,0.12221564,19587 -270941,COc1ccc(Br)cc1S(=O)(=O)NCCc1cccs1,0,0.25165778,10998 -270979,O=C(NN=Cc1ccccc1OC(F)F)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.597517,2117 -271001,O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccccc2)CC1,0,0.16793773,16373 -271005,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NC1CC1,0,0.05773824,22773 -271008,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)COc1ccccc1F,0,0.07148553,22406 -271011,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(OC)c1C,0,0.1566706,17192 -271012,O=C(COc1ccc(Cl)cc1Br)OCC(=O)c1ccc[nH]1,0,0.17959183,15555 -271022,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccccc1C(F)(F)F,0,0.1894674,14818 -271028,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2ccccc2F)cc1,0,0.0958475,21252 -271032,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.07091353,22429 -271046,Cc1cc(OCCCC(=O)NCCc2nnc3ccccn23)ccc1Cl,0,0.16884331,16323 -271059,Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)s1,0,0.31010175,8375 -271071,Cc1ccc(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c(Br)c1,0,0.056762233,22788 -271074,C[C@@H](C(=O)OCC(=O)c1ccc(F)c(F)c1)N1C(=O)C2CCCCC2C1=O,0,0.063558295,22665 -271088,CSc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.10642045,20646 -271094,O=S(=O)(/N=C(/Nc1cccnc1)c1ccccc1)c1ccc(F)cc1F,0,0.16469932,16615 -271146,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(C)s2)c(OC)c1,0,0.2173966,12993 -271157,COc1cc(OC)cc(C(=O)NNC(=O)Cc2cccs2)c1,0,0.12412236,19448 -271168,O=C(COC(=O)CNC(=O)C1CCCCC1)NCc1ccc(Cl)cc1,0,0.10508294,20736 -271169,O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCN1C(=O)CSC1=O,0,0.10549795,20710 -271222,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.090421416,21565 -271226,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1cccc(F)c1,0,0.28117707,9598 -271232,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CC1,0,0.19620995,14323 -271233,CC1CC(C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1,0,0.13697442,18541 -271252,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccc(Cl)cc1,0,0.13635635,18582 -271260,CC1(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1(Cl)Cl,0,0.1745913,15890 -271266,Cc1ccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)cc1N,0,0.17654671,15763 -271274,Cn1ccnc1SCC(=O)Nc1ccc(SC(F)F)cc1,0,0.08119093,22018 -271283,O=S(=O)(/N=C(/Nc1cccnc1Cl)c1ccccc1)c1ccccc1,0,0.28382108,9454 -271310,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.13384694,18776 -271335,CC1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.14993466,17644 -271337,COc1ccccc1CNC(=O)COC(=O)c1ccco1,0,0.11868007,19830 -271341,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2Cl)CC1,0,0.3867779,5924 -271342,Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C,0,0.28721225,9331 -271350,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccc(F)c(F)c1F,0,0.17860004,15635 -271363,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.21912456,12887 -271364,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,0,0.26813924,10217 -271371,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.43780422,4750 -271381,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.30429995,8622 -271383,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.1855071,15104 -271388,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.205312,13738 -271406,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.66263354,1374 -271415,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.20509943,13759 -271426,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.8127625,323 -271447,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.30429995,8623 -271459,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.205312,13739 -271481,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO,0,0.32282645,7861 -271488,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.14898084,17708 -271489,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.13136825,18946 -271490,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.47135252,4037 -271497,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.14898084,17709 -271499,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1,0,0.117906,19887 -271509,C[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.16148353,16841 -271525,Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1,0,0.21822527,12944 -271535,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.18215969,15377 -271542,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.09887879,21076 -271544,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.14898084,17710 -271547,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.09887879,21077 -271550,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.3002756,8776 -271552,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.68060136,1210 -271557,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.15824288,17084 -271560,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.61026937,1954 -271571,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1,0,0.15824288,17085 -271586,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.09887879,21078 -271616,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O,0,0.04782213,22956 -271622,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.09887879,21079 -271650,CC(C)(C)[C@H]1COC(=O)CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.17675437,15752 -271662,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0,0.34463188,7111 -271664,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.8127625,324 -271699,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0,0.2459516,11287 -271712,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.18215969,15378 -271724,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.050382864,22918 -271726,CC(C)(C)[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.47135252,4038 -271744,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.17673579,15754 -271755,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21,0,0.42890376,4948 -271757,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21,1,0.42890376,4949 -271759,O=C(C[C@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,1,0.27936983,9672 -271769,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.4110388,5327 -271778,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.35832897,6668 -271814,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,1,0.7483903,734 -271830,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1,0.091425404,21502 -271847,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1,0,0.19024113,14753 -271879,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15719756,17151 -271906,CON(C)C(=O)CCC1CCCN1C(=O)OC(C)(C)C,0,0.12302748,19530 -271916,CON(C)C(=O)CC(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1,0,0.13414371,18741 -271921,CON(C)C(=O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C,0,0.07241158,22369 -271928,O=c1cc(CO)oc2ccccc12,0,0.26012743,10616 -271933,Cc1ccccc1/C=C1\Oc2ccccc2C1=O,0,0.73425114,818 -271935,COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1,0,0.7724752,550 -271937,COc1cccc2oc(CCc3ccccc3)cc(=O)c12,0,0.5750187,2395 -271989,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.05380517,22861 -272006,COc1ccc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc1F,0,0.8913729,79 -272044,COc1cc2sc(-c3ccccc3OC)c(-c3ccc(O)cc3)c2cc1OC,0,0.92157805,39 -272053,c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1,0,0.85312706,162 -272059,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16989431,16250 -272071,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12914145,19101 -272094,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.12515648,19382 -272102,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.16882557,16325 -272109,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.15831344,17078 -272115,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.15736976,17136 -272120,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.101487346,20929 -272154,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1,0,0.064218596,22643 -272155,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.08135322,22012 -272202,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,0,0.16494918,16593 -272218,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1,0,0.12560454,19353 -272238,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.26250583,10494 -272239,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.17201185,16078 -272251,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.150869,17582 -272252,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.07896743,22104 -272253,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20193692,13966 -272265,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.12633336,19300 -272273,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.15666161,17194 -272281,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16142339,16845 -272289,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.20148127,13994 -272293,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.15624578,17221 -272310,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.13005896,19032 -272315,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.081015825,22026 -272318,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.0950364,21305 -272330,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.10524087,20727 -272354,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.14003308,18327 -272357,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.13008337,19030 -272358,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09655464,21204 -272371,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.30185062,8727 -272372,CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16299191,16743 -272382,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.074343875,22286 -272392,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.07729383,22179 -272393,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1,0,0.12959039,19071 -272397,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.0917809,21483 -272413,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.098007806,21127 -272417,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.10305457,20842 -272451,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.06446514,22635 -272456,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.16224146,16792 -272469,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.1476356,17803 -272502,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.14131834,18240 -272518,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)O3)cc1,0,0.08210118,21976 -272540,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12344463,19504 -272564,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.07047579,22445 -272600,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.09912592,21062 -272605,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.13017777,19021 -272616,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.11879809,19822 -272617,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.059494037,22746 -272643,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.17472033,15880 -272657,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O,0,0.21798734,12955 -272672,CN(C)C(CNS(=O)(=O)c1ccc(Cl)cc1F)c1ccco1,0,0.30232808,8710 -272687,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.31599388,8126 -272694,COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C)o1,0,0.59529376,2144 -272700,CCOC(=O)Cn1cc(C(=O)OC)c2ccccc21,0,0.24071299,11594 -272701,O=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.08977036,21604 -272715,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC,0,0.15962237,16974 -272718,COc1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1,0,0.18127915,15439 -272752,COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC,0,0.256697,10763 -272774,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)o2)s1,0,0.29708335,8900 -272794,O=C(O)C(F)(F)S(=O)(=O)O,0,0.23134504,12146 -272805,COc1cccc(NC(=O)CSc2nnnn2C(C)C)c1,0,0.11232049,20249 -272825,O=C(CSc1ncn[nH]1)Nc1ccccc1C(=O)O,0,0.07066042,22441 -272837,CCOc1ccc(-c2nnn(CC(=O)Nc3cccc(OC)c3)n2)cc1OCC,0,0.2738656,9926 -272856,CC(C)CC(OC(=O)c1ccco1)C(=O)NCC1CCCO1,0,0.12892011,19126 -272866,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)c1C,0,0.15471704,17312 -272869,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.32480493,7779 -272870,Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccc(F)cc4)o3)cc2c1C,0,0.7834205,484 -272876,COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.14888105,17718 -272881,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.12864493,19150 -272896,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0,0.18479326,15165 -272904,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0,0.24261366,11468 -272908,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.15952654,16984 -272911,CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N,0,0.4706117,4058 -272991,COc1ccc(NC(=O)c2cccs2)cc1O,0,0.28773355,9305 -273035,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1,0,0.1932661,14537 -273063,Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(=O)[nH]c2c1,0,0.5609606,2574 -273086,O=C(NCC1CCCO1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2,0,0.12526487,19376 -273090,COCc1cc(C)nc(SCC(=O)Nc2ccccc2C)c1C#N,0,0.47063196,4056 -273101,Cc1c(C(=O)O)sc2ncn(C)c(=O)c12,0,0.14171594,18211 -273118,CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCC(C(N)=O)CC1,0,0.09772105,21142 -273125,COc1cc(OC)cc(C(=O)NCCN2CCOCC2)c1,0,0.1512491,17551 -273129,CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.2820715,9554 -273143,CSc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1,0,0.73184043,832 -273175,CCN(C(=O)COc1cccc(-n2cnnn2)c1)C1CCS(=O)(=O)C1,0,0.09062406,21553 -273179,Cc1ccc(C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1,0,0.22572476,12483 -273188,COc1ccc(CCN2CC(C(=O)NCC(c3ccccc3)N(C)C)CC2=O)cc1OC,0,0.15673184,17188 -273197,COc1ccc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1Cl,0,0.2787008,9703 -273198,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(F)c1,0,0.17596012,15805 -273229,NNC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.40125299,5578 -273230,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13705632,18536 -273231,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.3354273,7409 -273234,CCN(C(=O)COC(=O)c1ccccc1O)c1cccc2ccccc12,0,0.449608,4482 -273268,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.19320431,14540 -273281,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O,1,0.12508956,19386 -273289,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.09497134,21308 -273294,CCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1,0,0.14042012,18300 -273328,Cc1ccc(OCC(=O)Nc2cccc3ccccc23)c([N+](=O)[O-])n1,0,0.30217016,8715 -273331,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.07705542,22190 -273340,Cc1cccc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.11702276,19944 -273363,CCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.2641658,10414 -273366,CCC(C)c1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.08641386,21781 -273368,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.26702538,10262 -273371,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cncc(Br)c2)c1,0,0.0978192,21139 -273373,COc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.24634029,11262 -273374,Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1,0,0.14125946,18242 -273408,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccccc1OC(F)F,0,0.09527385,21291 -273411,C=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C,0,0.50329036,3457 -273437,COc1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.11687744,19957 -273438,CC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.0843096,21878 -273458,CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1,0,0.08099339,22027 -273487,CCOc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.2052873,13740 -273490,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.30578277,8550 -273506,CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCCCC1,0,0.166785,16452 -273513,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CCCCC1,0,0.11984835,19743 -273523,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCc1ccc2c(c1)OCO2,0,0.070341416,22449 -273524,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1,0,0.10937232,20443 -273528,O=C(COC(=O)C1CCCC1)Nc1cccc(Cl)c1Cl,0,0.10727569,20586 -273531,O=C(COC(=O)/C=C/c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.17099996,16165 -273545,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)C1,0,0.17591088,15811 -273555,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1OC,0,0.14893919,17715 -273564,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1Cl,0,0.19957323,14100 -273568,O=C(COc1ncnc2ccccc12)NC1CCCCC1,0,0.19551602,14383 -273580,O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)NCc1ccc2c(c1)OCO2,0,0.07676767,22197 -273581,COc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.10207606,20895 -273595,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/Nc2cccnc2)c2ccccc2)c1,0,0.29489988,8999 -273598,O=C(COC(=O)C1CCCCC1)NCc1ccc(Cl)cc1,0,0.1385445,18441 -273599,COc1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.120209396,19721 -273605,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.13795483,18481 -273616,O=C(COC(=O)c1cccc(Br)c1)NCC1CCCO1,0,0.06779337,22530 -273630,CC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.20503876,13763 -273639,Cc1cc(Br)c(NC(=O)COC(=O)CC2CC3CCC2C3)c(Br)c1,0,0.27576983,9837 -273645,O=C(CCNS(=O)(=O)c1ccccc1F)OCc1ccccc1Cl,0,0.14819653,17762 -273646,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.15317741,17405 -273666,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCCc1ccccc1,0,0.093677014,21381 -273668,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NS(=O)(=O)c1ccccc1,0,0.28532255,9396 -273687,CCOC(=O)C1CCN(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.046919852,22964 -273695,CC1CCCN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1,0,0.023773735,23095 -273707,CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccccc1)C2=O,0,0.06455314,22629 -273714,O=C(Nc1nnc(C2CC2)s1)c1cncc(Br)c1,0,0.28201747,9558 -273715,COc1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2c2ccccc2)c1,0,0.260063,10617 -273739,C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)c1ccccc1Br,0,0.1582363,17087 -273755,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.08764029,21716 -273759,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCCCC1,0,0.22562025,12490 -273760,Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)s1,0,0.5425981,2835 -273763,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.08594279,21798 -273770,O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1,0,0.548924,2744 -273776,O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccnc1,0,0.24783663,11167 -273779,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.20857118,13519 -273783,COc1ccccc1N1CN(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,0,0.82557434,264 -273785,O=C(COc1ccccc1F)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.03170689,23077 -273797,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.2661529,10299 -273818,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1c(F)cccc1F,0,0.06518084,22616 -273821,Cc1cc(C)c(NC(=O)COC(=O)c2ccncc2)c(C)c1,0,0.1230449,19529 -273828,COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.2920846,9109 -273843,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.1619292,16814 -273847,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.22238578,12691 -273854,COC(=O)c1ccc(CNC(=O)COC(=O)c2cccs2)cc1,0,0.1498638,17649 -273856,O=C(COC(=O)c1ccccc1O)NC(c1ccccc1)c1ccccc1,0,0.25806886,10707 -273862,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccco1,0,0.23851524,11720 -273873,COc1cccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.0883845,21678 -273895,O=C(COC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.12651034,19288 -273901,O=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])o1,0,0.1232152,19521 -273905,O=C(COC(=O)c1ccc(O)cc1)NC(c1ccccc1)c1ccccc1,0,0.2596688,10637 -273912,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)cc1,0,0.08845759,21675 -273913,O=C(COC(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.077386364,22174 -273916,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.124997646,19394 -273951,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.12089695,19670 -273967,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.07258207,22365 -273977,Cc1nnc(SCC(=O)NC2CCCC(C)C2C)n1N,0,0.099428065,21044 -273982,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C)s2)cc1,0,0.039941985,23033 -274006,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.2584542,10688 -274008,CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.16794507,16372 -274052,CC1CC(C)CN(C(=O)COc2cccnc2[N+](=O)[O-])C1,0,0.09948026,21040 -274074,COc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.4412624,4678 -274096,Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.055505663,22818 -274112,O=C(CSc1ncnc2sc3c(c12)CCCC3)NC1CCS(=O)(=O)C1,0,0.24563149,11305 -274139,CC(=O)Nc1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1,0,0.13555965,18637 -274168,CCN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.24857983,11142 -274173,Cc1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)ccc1Br,0,0.12412052,19450 -274176,CC(OC(=O)c1c(F)cccc1F)C(=O)NCCC1=CCCCC1,0,0.07875107,22112 -274180,COc1ccccc1CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.18467836,15174 -274182,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(F)cc1F,0,0.34083012,7225 -274208,COc1cccc(CC(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.24888514,11131 -274214,CCCC(NC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1,0,0.33518866,7417 -274217,CN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCCCC1,0,0.21420112,13189 -274221,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCOCC3)c2)cc1Cl,0,0.18525892,15125 -274231,CCOC(=O)C1CCCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)C1,0,0.10927377,20448 -274237,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccncc1,0,0.063747086,22659 -274254,Cn1cnnc1SCC(=O)NC1CC1,0,0.09396489,21366 -274274,COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(N)(=O)=O,0,0.19007806,14768 -274276,COc1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.14699411,17844 -274279,CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C1C,0,0.0750656,22258 -274295,CC1CC(C)CN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.07606154,22230 -274303,O=C1CN(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.21462949,13161 -274305,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.18481822,15160 -274314,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.23224974,12097 -274330,Cc1[nH]c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc1Cc1ccccc1,0,0.5052117,3425 -274368,O=C(NNC(=O)c1ccc(Cl)nc1)c1ccc(Br)cc1,0,0.29190117,9117 -274378,CCOc1ncccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.27236927,10001 -274402,O=C1CN(C(=O)COC(=O)COc2ccccc2)c2ccccc2N1,0,0.07967462,22081 -274409,COc1cccc(CNC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.12828346,19179 -274413,CCCCn1c(N)c(N(CC)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.059848577,22740 -274425,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.21553119,13106 -274454,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCNC1=O,0,0.10582261,20688 -274499,CC(Sc1nnnn1C)C(=O)NC1CCCC1,0,0.08534896,21825 -274505,CC(NC(=O)COC(=O)C1CC1C)c1cccc(Cl)c1,0,0.12268197,19547 -274512,CC1CCCCC12NC(=O)N(CC(=O)OCc1ccccc1F)C2=O,0,0.110498734,20374 -274532,Cc1cnc(C(=O)OCc2cc(=O)n3c(C)cccc3n2)cn1,0,0.20478792,13778 -274536,COc1ccccc1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2,0,0.33483234,7429 -274537,O=C(COc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1,0,0.40272567,5537 -274546,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NNC(=O)C1COc2ccccc2O1,0,0.13278604,18849 -274549,CCn1nc(C(=O)NNC(=O)C(Cc2ccccc2)NC(N)=O)c2ccccc2c1=O,0,0.16959302,16269 -274551,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.08530716,21829 -274562,COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.09537731,21285 -274565,Cc1ccc(S(=O)(=O)CCC(=O)Nc2sccc2C(N)=O)cc1,0,0.19988342,14078 -274566,CCOc1ccccc1NC(=O)COC(=O)C1CCC(=O)N1,0,0.07674966,22201 -274570,O=S(=O)(Nc1ncnc2sccc12)c1cccc(F)c1,0,0.3072036,8503 -274578,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCC1,0,0.19709525,14266 -274589,COc1ccc(NS(=O)(=O)c2cc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)ccc2Cl)cc1,0,0.3196018,7990 -274592,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1,0,0.31508037,8167 -274654,CN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.115599036,20039 -274672,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.2531519,10923 -274698,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccc2)CC1,0,0.1897891,14793 -274745,O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1172028,19933 -274777,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccs1,0,0.17350033,15964 -274778,CC(Sc1ncccn1)C(=O)Nc1ccc2c(c1)OCO2,0,0.11755111,19909 -274821,CCOc1ccc(C=NNC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.38248277,6033 -274831,Cc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)o1,0,0.19560976,14371 -274835,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1OC,0,0.10493055,20746 -274847,Cc1cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Cl,0,0.12100729,19666 -274857,Cc1nn(CC(=O)NCC2CCCO2)c(C)c1S(=O)(=O)N(C)C,0,0.049229883,22942 -274858,Cc1nc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2s1,0,0.16906784,16308 -274877,COCCn1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0,0.5164296,3239 -274890,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3ncsc3c2)c(C)c1,0,0.37625873,6179 -274892,COc1cc(C(=O)COC(=O)C2CC2(Cl)Cl)cc(OC)c1OC,0,0.29487792,9001 -274897,O=C(COC(=O)c1cc(Cl)ccc1O)NNC(=O)c1ccccc1F,0,0.16560061,16544 -274898,CCn1nnc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc21,0,0.1619777,16809 -274899,COc1cc(SC)ccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.16588758,16518 -274902,CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.07956005,22085 -274905,Cc1noc(C)c1COc1ccc(C(=O)NCc2cccs2)cc1,0,0.31039253,8358 -274917,COc1cc(SC)ccc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.26744434,10242 -274934,COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c(OC)c1,0,0.57693046,2368 -274941,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.12912616,19104 -274946,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.08253343,21960 -274961,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1cccs1,0,0.19978474,14084 -275004,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(F)cc1,0,0.47163883,4033 -275005,O=C(CNC(=O)c1ccccc1F)NCc1ccncc1,0,0.07028545,22454 -275013,Cc1cc(C)n(CC(=O)NNC(=O)c2cncc(Br)c2)n1,0,0.13156308,18928 -275018,CC(NC(=O)COc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.09241691,21450 -275029,NC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.049926497,22934 -275036,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccnc3)c2)c(C)c1,0,0.3153774,8153 -275072,CC(=O)NCCc1ccc(C(=O)COC(=O)c2cccn2C)cc1,0,0.15639932,17205 -275082,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnnn1,0,0.14955655,17671 -275094,CC(OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)c1ccc(F)cc1,0,0.3434399,7148 -275102,O=C(CSc1nnnn1C1CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.15579556,17248 -275106,O=C(COC(=O)COc1ccccc1F)NCc1ccco1,0,0.07812932,22133 -275108,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2)c1C,0,0.14264777,18154 -275134,O=C(COc1cccc(C(F)(F)F)c1)Nc1nnc(C2CC2)s1,0,0.19066256,14717 -275148,Cn1cccc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09849474,21103 -275151,O=C(NC1CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.09997332,21015 -275155,CC(C)n1nccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.09898024,21071 -275164,Cn1cc(C(=O)NCC(=O)Nc2ccccc2Br)cn1,0,0.07806966,22136 -275169,CC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCNC1=O,0,0.1724094,16048 -275185,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1sccc1C,0,0.12122947,19651 -275192,CN(Cc1cccc(Cl)c1Cl)C(=O)CCNC(=O)c1ccco1,0,0.16990791,16248 -275193,O=C(CCCOc1ccccc1)NNC(=O)c1ccncc1,0,0.060897004,22722 -275198,NC(=O)c1ccsc1NC(=O)COC(=O)c1cccnc1Cl,0,0.1765777,15760 -275221,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.1706199,16195 -275239,COc1ccc(OCC(=O)N2c3ccccc3CC2C)c([N+](=O)[O-])c1,0,0.25056,11051 -275250,O=C(c1cc(F)c(F)c(F)c1F)N1CCN(C(=O)C2CCCO2)CC1,0,0.15833995,17076 -275255,O=C(CCNC(=O)c1ccccc1Cl)NN=Cc1ccco1,0,0.089874454,21600 -275257,Cn1nnnc1SCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.62777245,1744 -275261,Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.54614556,2789 -275262,O=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1,0,0.22258793,12680 -275272,CSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.05817976,22767 -275276,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.0879175,21705 -275278,O=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cn1,0,0.14275318,18146 -275281,CC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.18401133,15226 -275295,COc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2F)cc1,0,0.22788809,12363 -275306,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1Cl,0,0.22132489,12742 -275326,COc1ccccc1C(=O)COC(=O)Cc1ccccc1F,0,0.11968518,19761 -275347,CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.45785856,4327 -275367,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)CC1,0,0.096087866,21236 -275377,O=C(Oc1ccc(Cl)c(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.2647001,10389 -275379,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.14536941,17952 -275434,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])s1,0,0.07499139,22261 -275473,Nc1nc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2s1,0,0.44169548,4666 -275474,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1,0,0.07199179,22390 -275475,O=C(CSc1nnc2ccccn12)NNC(=O)c1cccc(Cl)c1,0,0.08872359,21658 -275519,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.14208627,18188 -275536,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c1,0,0.12586117,19332 -275558,COc1ccc(CN(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)C2CC2)cc1,0,0.12572849,19342 -275559,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.12623538,19305 -275572,CCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09469352,21327 -275575,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.20176587,13976 -275578,Cc1nn(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.07525858,22253 -275581,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1Cl,0,0.22124389,12748 -275587,CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2OCC)sc(C(=O)N(CC)CC)c1C,0,0.19774145,14212 -275597,COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09453467,21340 -275638,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.14532828,17957 -275644,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.22957258,12261 -275652,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.20990254,13437 -275666,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1)S(=O)(=O)c1cccs1,0,0.14169765,18212 -275667,COc1ccc(C)cc1NC(=O)CN1CCCC1c1ccc2c(c1)OCCCO2,0,0.42876303,4954 -275674,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.13162951,18919 -275690,CC1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)C1=O,0,0.12241071,19574 -275701,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1F,0,0.07795268,22143 -275716,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.11845673,19846 -275743,CN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.27144998,10048 -275750,Cc1nn(CC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)NC(C)(C)C,0,0.13950369,18368 -275759,CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09681571,21196 -275791,COc1cccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.34800884,6989 -275812,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(Br)s2)C1=O,0,0.10581423,20689 -275818,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.09463376,21334 -275823,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.069952324,22461 -275839,COc1ccc2c(CC(=O)NNC(=O)c3ccccc3F)coc2c1,0,0.23768774,11774 -275841,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.16056345,16903 -275843,CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.14916176,17700 -275862,CC1CCCN(C(=O)COC(=O)Cn2cnc3ccccc32)C1,0,0.031656347,23078 -275891,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cncc(Br)c3)CC2)c(C)c1,0,0.1280489,19198 -275901,Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCOCC1,0,0.064670235,22627 -275913,C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O,0,0.421302,5108 -275939,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.07568624,22240 -275948,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.09609828,21234 -275979,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl,0,0.08416579,21882 -275983,Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)n(C)c1=O,0,0.09704534,21184 -275985,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCCC2)c1,0,0.13854411,18442 -275991,CCCCN(C(C)=O)c1ccc(S(=O)(=O)NC2=NCCCCC2)cc1NC(C)=O,0,0.13628343,18589 -275994,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NC1CC1,0,0.109168656,20454 -276009,COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1,0,0.33161706,7542 -276015,COc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC,0,0.1863797,15030 -276018,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc[nH]c1=O,0,0.10935956,20444 -276028,O=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.5129615,3295 -276034,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccccc1Cl,0,0.13469563,18695 -276042,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12501779,19391 -276043,Cc1ccc(CNC(=O)COC(=O)C2CCC2)cc1,0,0.10043523,20989 -276050,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.05019757,22926 -276065,COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1,1,0.54165936,2848 -276067,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.21354757,13233 -276076,Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl,0,0.20877305,13506 -276091,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.08075991,22042 -276114,O=C(NN=Cc1ccccc1C(=O)O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.39393035,5773 -276122,COc1ccc(OCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1,0,0.71598905,941 -276172,Cc1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.17311831,15984 -276176,COc1cccc(/C=C/C(=O)NNC(=O)c2ccccc2)c1OC,0,0.27218673,10012 -276193,Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.11454791,20107 -276196,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1,0,0.24560672,11310 -276200,O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.12841749,19169 -276201,CCn1nc(C(=O)NNS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c2ccccc2c1=O,0,0.22815298,12345 -276215,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCCc1ccccc1,0,0.08520264,21836 -276229,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccco2)n1,0,0.44612756,4565 -276250,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.075398095,22251 -276262,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccn2)CC1,0,0.25006774,11075 -276263,O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ncccn1,0,0.10644986,20645 -276265,NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.31339273,8235 -276267,NC(=S)NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1,0,0.5040683,3444 -276270,O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1,0,0.47103313,4044 -276273,N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.19267638,14575 -276276,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNCc2ccccc2OC)c1,1,0.47828722,3907 -276284,CC(=O)c1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1,0,0.26682898,10271 -276289,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.2557069,10804 -276303,COc1ccccc1OCC(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.04345544,22998 -276337,NC(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1,0,0.35838288,6666 -276340,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.046481136,22968 -276343,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSCc2c(C)noc2C)ccc1C,0,0.24026199,11624 -276344,CCOc1ccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2007121,14036 -276358,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)c1,0,0.20563318,13718 -276364,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(C(F)(F)F)cc1,0,0.37720424,6160 -276378,COc1cc(C(=O)COC(=O)c2c(C)noc2C)cc(OC)c1OC,0,0.36252493,6534 -276385,COc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1OC,0,0.12337193,19512 -276417,CN(C)c1cccc(C(=O)NNC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.038710043,23038 -276423,O=[N+]([O-])c1cccc(S(=O)(=O)/N=C(/Nc2ccccc2)c2ccccc2)c1,0,0.18994862,14777 -276439,COc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1S(=O)(=O)N1CCOCC1,0,0.13389747,18773 -276440,CC1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.13557404,18636 -276449,COc1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.10856483,20492 -276457,COc1ccccc1N(CC(=O)NC1CCCCC1C)S(=O)(=O)c1cccs1,0,0.16995768,16245 -276462,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14183952,18203 -276504,CCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)c2cccs2)C(C)C)cc1,0,0.14710483,17838 -276521,O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09032056,21571 -276532,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1,0,0.21684767,13029 -276540,O=C1COc2ccc(C(=O)COC(=O)c3ccc(F)cc3Cl)cc2N1,0,0.20116396,14018 -276567,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.05144686,22903 -276568,Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.15730412,17143 -276580,O=C(COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.13742694,18512 -276598,CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.13286205,18841 -276603,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.063211344,22680 -276610,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1,0,0.3070778,8506 -276624,Cc1noc(C)c1COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.09816357,21115 -276642,Cc1cnc(NC(=O)CSCc2c(C)noc2C)s1,0,0.24896489,11127 -276652,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.13494399,18678 -276664,COc1ccc(CC(=O)NNC(=O)COc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.091337174,21508 -276674,CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.3343559,7445 -276697,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)ccc1OC(F)F,0,0.40255925,5543 -276730,Cn1c2cc(C#N)sc2c2cnn(Cc3ccc(F)cc3)c(=O)c21,0,0.70587397,1024 -276732,CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,0,0.547052,2772 -276759,Cc1ccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1,0,0.17594747,15807 -276765,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)C3CCCC3)N2C=C1,0,0.13525583,18655 -276771,CCCCC(CC)CO,0,0.20696293,13618 -276778,COC(=O)c1ccc(C)cc1,0,0.20588891,13697 -276781,O=c1ccc2c(O)c3ccoc3cc2o1,0,0.50216675,3470 -276803,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.11294447,20211 -276885,COc1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.3389784,7302 -276893,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.085697524,21808 -276896,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O,0,0.7640554,627 -276962,O=C1C=CC(=O)C=C1,0,0.32724985,7693 -276968,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.17838801,15652 -276976,CN(CCO)C(=O)c1cccc2c1-c1ccccc1C2=O,0,0.33311898,7492 -276981,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N2C=C1,0,0.1430881,18126 -277024,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1OC,0,0.19098963,14692 -277038,COc1ccc(NC(=O)CN2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.11987792,19740 -277052,COc1ccc(C(CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCCC2)cc1,0,0.18026479,15498 -277062,COc1cccc(CNCC(=O)NC(=O)NC2CCCC2)c1,0,0.108128585,20527 -277074,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(CCO)CC1,0,0.17748827,15701 -277078,COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1,0,0.28354347,9468 -277092,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,0,0.37346068,6241 -277095,C[C@H]1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0,0.22482511,12539 -277098,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.24148996,11544 -277102,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.16747718,16402 -277103,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.22290564,12658 -277117,CNC(C)Cc1ccccc1,0,0.19545743,14384 -277122,CN1C2CCC1C(C(=O)O)C(O)C2,0,0.26445124,10403 -277123,COC(=O)C1C(O)CC2CCC1N2C,0,0.25740835,10732 -277128,NC(N)=Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5,0,0.770676,563 -277134,CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,0,0.4142226,5266 -277146,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.14955728,17670 -277170,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.21542665,13112 -277183,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.16874757,16334 -277188,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1436091,18087 -277196,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1,0,0.09339535,21396 -277209,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.1928154,14568 -277210,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19715512,14259 -277212,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.12051107,19690 -277216,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1,0,0.14347972,18097 -277231,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.13988425,18338 -277241,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.2266195,12439 -277258,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.14132026,18239 -277259,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.15202327,17486 -277260,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.23051564,12194 -277267,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1,0,0.12797853,19203 -277271,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.22576378,12481 -277309,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1,0,0.123694316,19483 -277347,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19304736,14549 -277351,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1,0,0.18744706,14965 -277447,COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.048203245,22951 -277451,CCNc1nc(NC#N)nc(SCC(=O)OCC)n1,0,0.26485062,10380 -277453,CNC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.11724514,19928 -277482,CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.097478144,21156 -277483,COc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1,0,0.06735159,22544 -277495,Cn1c(=O)c2c(ncn2CCCc2ccccc2)n(C)c1=O,0,0.2699002,10135 -277507,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCO)cc1,0,0.10174278,20913 -277538,Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12,0,0.6489508,1505 -277541,COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.11383437,20151 -277559,COc1ccc(NC2=C(C(C)=O)C(c3ccc4c(c3)OCO4)C(C(C)=O)C(C)(O)C2)cc1,0,0.40844703,5381 -277561,Cc1cccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)n1,0,0.42628905,5002 -277563,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.19719273,14257 -277608,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.11309127,20199 -277622,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.072863385,22356 -277625,CCc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3391612,7287 -277636,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.07624138,22222 -277641,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(C)c3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.19279118,14569 -277652,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.1349557,18676 -277653,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1,0,0.14811152,17769 -277654,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.17496486,15866 -277659,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1,0,0.14686745,17853 -277666,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1,0,0.0746442,22275 -277671,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.12828782,19178 -277673,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.074163355,22296 -277679,CC(C)=CCC/C(C)=C/CNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.6658265,1336 -277691,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1ccco1,0,0.4196203,5156 -277693,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.16573086,16533 -277716,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.103360064,20821 -277720,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.116441384,19997 -277727,CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(=O)[C@H](O)CC4C3[C@@H](OC(C)=O)C[C@H]2C1,0,0.3137993,8218 -277738,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O,0,0.4962071,3579 -277773,COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1,0,0.3853987,5956 -277779,O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.49826166,3546 -277790,O=S(=O)(c1cccc2nsnc12)N1CCOCC1,0,0.16944,16282 -277803,CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1,1,0.26616454,10298 -277815,COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1,0,0.13911691,18397 -277817,CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C,0,0.18807912,14917 -277821,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.13064174,18994 -277852,Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1,0,0.27623624,9810 -277863,CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)[C@H](O)CC32)C1,0,0.4706046,4059 -277908,CCOC(=O)CN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.43703923,4765 -277914,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.058702644,22753 -277920,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.06240078,22702 -277933,CCCC(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,0,0.19441478,14461 -277953,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1,0,0.07322367,22341 -277971,CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O,1,0.36248678,6536 -277992,O=C(O)CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1,0,0.06719247,22548 -278011,Cc1ccn(CCSCC(=O)O)n1,0,0.16404875,16662 -278028,Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1,0,0.2601838,10611 -278046,O=C(O)C1CSC2c3ccccc3C(=O)N12,0,0.1833166,15280 -278060,COc1ccccc1OCCSc1ncnc2nc[nH]c12,0,0.37378335,6232 -278063,COc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1,0,0.4211788,5111 -278066,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)cc1,0,0.29551348,8966 -278067,O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.13644885,18579 -278112,COc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1,0,0.21192905,13326 -278120,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.09652689,21205 -278125,CCOC(=O)C(Cc1ccccc1)NC(=O)CNC(C)=O,0,0.10743036,20572 -278145,CC1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1,0,0.105922505,20684 -278154,CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.27396956,9920 -278182,O=C(COC(=O)c1cccnc1)Nc1ccc(F)cc1,0,0.102016464,20899 -278185,COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.7051046,1030 -278186,CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.3350682,7425 -278274,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3C)o2)s1,0,0.37296984,6255 -278277,CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1,0,0.23263744,12072 -278282,CC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.106413335,20649 -278333,CCc1nn(CC(=O)O)c(=O)c2ccccc12,0,0.12911147,19106 -278339,COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1,0,0.39819503,5676 -278342,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)CCc1ccccc1,0,0.19009309,14765 -278344,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccco4)s3)CC2)cc1,0,0.28100488,9609 -278348,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1,0,0.21457608,13166 -278369,CC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.2296656,12253 -278378,CNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1,0,0.14928663,17688 -278388,Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.14610595,17908 -278414,CNCCc1c[nH]c2ccccc12,0,0.23186062,12123 -278431,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0,0.16192652,16815 -278449,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.25191242,10980 -278464,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0,0.2397041,11654 -278467,c1ccc(Cn2ccnc2)cc1,0,0.24167408,11532 -278474,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0,0.10728857,20584 -278478,CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,0,0.14942053,17682 -278481,CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.27213722,10018 -278493,COC(=O)[C@@H](N)Cc1ccc(O)cc1,0,0.2003994,14051 -278499,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.16079335,16884 -278512,C1CNCCNCCCNCCNC1,0,0.15298569,17421 -278529,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0,0.28510815,9408 -278532,CCCCCCn1ccc(=N)cc1,0,0.52792037,3049 -278541,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1,0,0.34527504,7087 -278572,CCN(CC)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.45610666,4363 -278614,CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C,0,0.23600593,11867 -278617,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,0,0.43997946,4702 -278637,CCCCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.2593038,10648 -278640,CN=CC1=C(O)CC(C)(C)CC1=O,0,0.17378281,15942 -278645,CC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.31765714,8064 -278652,ONC=Nc1cccc2nonc12,0,0.36909106,6357 -278657,COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC,0,0.43656668,4780 -278660,COC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O,0,0.05988118,22739 -278664,CCCN(CC#CCO)CCC,0,0.24219131,11502 -278671,O=C(N1CCN(CCO)CC1)N1c2ccccc2C=Cc2ccccc21,0,0.31085044,8333 -278679,COc1ccc2[nH]c(C)c(C(=O)CN3CCOCC3)c2c1,0,0.3468962,7034 -278701,CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.61606884,1880 -278713,CC(C)COc1ccc(C(=O)OCCN2CCOCC2)c(O)c1,0,0.23130095,12148 -278728,CC(C)(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.42951488,4934 -278753,CCC(=O)Nc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.20252761,13932 -278762,Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.36818618,6378 -278780,CN1C(=O)N(C)C2(c3ccccc3)NC(=O)NC12c1ccccc1,0,0.3615071,6559 -278797,CNc1cc(C)nc(-n2nc(C)cc2C)n1,0,0.236963,11806 -278821,Fc1ccccc1/C=N/n1cnnc1,0,0.11935321,19787 -278835,CCOC(=O)C(NC(=O)c1ccccc1)(N1CCOCC1)C(F)(F)F,0,0.14179696,18206 -278837,CCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OCC)n(C)c1=O,0,0.21611486,13073 -278843,O=C(O)CCCC(=O)Nc1ccccc1C(=O)O,0,0.04956917,22937 -278856,COC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C,0,0.43159658,4892 -278871,Cc1ccc2nnc(Cl)n2n1,0,0.16306034,16736 -278891,Cc1cccc(C#N)c1NC1=CC(=O)CC(C)(C)C1,0,0.21774386,12973 -278895,N=c1ccn(Cc2ccc(Cl)c(Cl)c2)cc1,0,0.5341793,2954 -278900,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.17458701,15891 -278912,Cc1ccc2[nH]c(CCN(C)C)c(CC#N)c2c1,0,0.46030492,4268 -278919,COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.72733545,858 -278932,Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.3119497,8285 -278951,CCCC(C)C1(CC)C(=O)NC(=Nc2ccc(F)cc2)NC1=O,0,0.17419265,15919 -278978,Cc1ccc(S(=O)(=O)NC(=O)N2CCCC(C)(C)C2)cc1,0,0.11449716,20119 -278984,CCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N,1,0.40562877,5451 -279002,CN(C)c1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3,0,0.48264992,3823 -279011,CC(C)OC(=O)CC1=NC(=O)CS1,0,0.3951238,5746 -279019,CCSc1ncc(C#N)c(=O)[nH]1,0,0.21924792,12878 -279021,Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.3956486,5733 -279035,COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl,0,0.37765348,6152 -279048,COC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.31112286,8322 -279053,Oc1ccc(Br)cc1C1=CSC2=NCCN12,0,0.4990232,3529 -279085,N#Cc1c(SCC(N)=O)nsc1SCc1ccc(Cl)cc1,0,0.43024424,4915 -279090,Brc1cccc(-c2nnc3n2CCCCC3)c1,0,0.19764361,14223 -279092,O=C(O)COc1cccc2nsnc12,0,0.23379642,11997 -279097,CCOC(=O)NC(Nc1nc2ccccc2s1)(C(=O)OCC)C(F)(F)F,0,0.2869602,9335 -279156,CC(=O)OC(Cn1nc(C)cc1C)c1ccccc1,0,0.17444833,15903 -279167,CCN1C(=O)/C(=C/N(C)C)c2ccccc21,0,0.45713568,4341 -279230,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.45559078,4375 -279238,CCCCCc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.41494808,5247 -279241,CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.268197,10214 -279242,CC1(c2ccc3noc(-c4ccc(Cl)cc4)c3c2)OCCO1,0,0.657742,1422 -279268,CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1,0,0.2890813,9241 -279278,CN(C)c1nc2n(c(=S)n1)CCS2,0,0.2097865,13442 -279283,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.21758799,12982 -279334,[N-]=[N+]=CC(=O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.4683182,4109 -279346,CC1(C)CC(=NO)CC(C)(C)N1,0,0.2309128,12176 -279352,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccccn1,0,0.2826202,9512 -279360,OCC(CO)(CO)n1cnnn1,0,0.19834122,14178 -279387,Oc1ccc2nc(Cc3ccccc3)[nH]c2c1,0,0.5409382,2865 -279391,CCC(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F,0,0.10952448,20435 -279402,OCCNCC1(O)C2CC3CC(C2)CC1C3,0,0.33302572,7495 -279429,CCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2,0,0.41393983,5272 -279436,Oc1ccc(C=Nc2cccc3ncccc23)c(O)c1,0,0.7718976,554 -279445,CNc1nc(C)c(C#N)cc1C(C)=O,0,0.35875967,6650 -279457,CC(C)(C)N=C1SCC(C)(/C=N/O)S1,0,0.43751973,4754 -279462,COC(=O)C(NC(C)=O)(Nc1ccccc1)C(=O)OC,0,0.14833693,17754 -279468,CCCC(=O)N1c2ccccc2[C@@H](N(C(C)=O)c2ccccc2)C[C@H]1C,0,0.2497365,11088 -279486,CCOC(=O)Cn1c(SC)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.26635197,10288 -279489,CCCC(NC(=O)CNC(=O)C(C)(C)C)C(=O)O,0,0.12595834,19323 -279490,COc1ccc(-n2nc3ccccc3n2)cc1,0,0.6624411,1376 -279497,O=C(NCCN1CCCCC1)c1c(O)c2ccccc2[nH]c1=O,0,0.21677406,13031 -279511,CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)CC)C(F)(F)F,0,0.13739896,18514 -279521,CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F,0,0.16798939,16369 -279537,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)c1,0,0.46233335,4234 -279562,N#CNC(N)=Nc1cccc(Cl)c1,0,0.2534972,10906 -279639,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1,0,0.26842487,10200 -279642,O=S(=O)(/N=C/N1CCOCC1)c1ccc(Cl)cc1,0,0.3058629,8545 -279670,CC(=Nc1cccc(O)c1)c1sc2ccccc2c1O,0,0.7466448,743 -279705,Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2,0,0.4436515,4620 -279712,COc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC,0,0.2620752,10511 -279731,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.19411798,14484 -279750,Cc1oc2ccc(OCc3ccc(F)cc3)cc2c1C(=O)O,0,0.40962115,5362 -279784,O=C(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1,1,0.5145172,3275 -279822,Cc1cc(=O)oc(C)c1C(=O)NCC(C)C,0,0.1877681,14939 -279836,C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21,0,0.8480976,175 -279867,C/C(=C(\C#N)C(=O)NCCN1CCOCC1)N(C)C,0,0.15136741,17545 -279874,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.2521404,10967 -279876,CC1(C)CC(=O)c2cc(C(=O)N3CCCC(C)(C)C3)c(=O)n(-c3ccccc3)c2C1,0,0.19777995,14206 -279917,Fc1cc2ncn(Cc3ccccc3)c2cc1F,0,0.32307285,7849 -279934,COC(=O)c1cc(Br)c(=O)n(Cc2ccco2)c1,0,0.19628528,14318 -279941,COC(=O)Cc1n[nH]c(=S)[nH]c1=O,0,0.12831914,19176 -279943,COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1,0,0.4020113,5555 -279944,COc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.26022542,10607 -279963,Cc1ccc(O)c(CC(C)C)n1,0,0.26935166,10153 -279982,COc1ccc2[nH]cc(C(=O)CN3CCCCC3)c2c1,0,0.30424675,8626 -279984,COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1,0,0.17786348,15675 -279985,NC(=O)c1ccc2c(c1)OCCO2,0,0.18040833,15491 -280022,CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.26105666,10567 -280030,CCOC(=O)Cc1nnc(Nc2cccc(O)c2)c2ccccc12,0,0.49202472,3650 -280047,COc1ccc(C2(CN(C(C)=O)C(C)=O)CCCC2)cc1OC,0,0.16100705,16872 -280052,CN(C)C(CN1C(=O)C2CC=CCC2C1=O)c1cn(C)c2ccccc12,0,0.2546195,10855 -280059,CCN(CC)CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.2749422,9876 -280072,CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,0,0.37287986,6257 -280080,CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl,0,0.21078204,13389 -280085,Cc1cc(C)n(-c2ncnc3sc(C)c(C)c23)n1,0,0.4629027,4227 -280089,C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4,0,0.3897261,5858 -280092,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2O)c1C,0,0.29820934,8862 -280102,O=C(O)CCN1C(=O)C(=C2CCCCCC2)SC1=S,0,0.14504613,17974 -280104,CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1,1,0.9026534,68 -280108,CCc1nnc(NC(=O)c2ccncc2)s1,0,0.1532742,17401 -280118,CCC(=Nc1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.25768036,10721 -280156,CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br,0,0.62708306,1754 -280159,CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.8105399,335 -280163,CC(C)N(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.3170467,8080 -280175,CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,1,0.33958548,7270 -280222,CN=C(NC#N)SCC(=O)c1ccc(Cl)cc1Cl,0,0.2319424,12120 -280257,COc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1,0,0.25262895,10949 -280258,O=C(CN1C(=O)c2ccccc2C1=O)N1CCOCC1,0,0.042526532,23014 -280273,CCCCCCn1c(O)c(C(C)=NC)c(=O)[nH]c1=O,0,0.17508376,15862 -280283,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,0,0.17507523,15863 -280311,CCCCCOc1ccc(C(=O)NC(CCC)C(=O)O)cc1,0,0.2275488,12390 -280332,CCSc1nnc(NC(=O)NCC(F)(F)F)s1,0,0.21818805,12947 -280339,Clc1ccc(NC2=NCCC2)cc1Cl,0,0.4919565,3652 -280342,COc1ccccc1-n1cnc(N)c1C(C)=O,0,0.23087408,12177 -280366,OC(COc1ccccc1)Cn1cc(Br)cn1,0,0.17360637,15955 -280389,Cc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0,0.42806768,4965 -280394,COc1ccc(-n2c(SC)nc3ccccc3c2=O)cc1,0,0.48811966,3713 -280399,CCCCC(C(=O)O)C(C)CC(=O)Nc1cccc(C(=O)O)c1,0,0.07679631,22196 -280425,COc1ccc2c(c1OC)C(=O)N(c1cccc(C(F)(F)F)c1)C2,0,0.44145846,4671 -280430,CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1,0,0.22093825,12764 -280447,Cn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O,0,0.4522017,4436 -280467,Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(N)=O)c3N2)cc1,0,0.16359311,16697 -280504,CC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.25808865,10704 -280517,N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N,0,0.6641783,1352 -280527,O=S(=O)(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.17028579,16221 -280531,Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12,0,0.6394548,1606 -280538,CCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1,0,0.5190965,3182 -280545,CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1,0,0.16898008,16313 -280557,CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,0,0.44425756,4606 -280559,Cc1cc(SCCC(=O)O)nc2ccccc12,0,0.20398113,13821 -280575,Cc1ccc(-n2[nH]c(C)c(/C=N/n3c(C)nc4ccccc4c3=O)c2=O)cc1,1,0.4925575,3637 -280587,COC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.0677269,22534 -280590,Cc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1,0,0.62776315,1746 -280623,Cn1c(N)c(C#N)c(C#N)c1-c1ccccc1,0,0.5742089,2404 -280638,O=C(CSc1nc2ccccc2s1)N1CCOCC1,0,0.09935895,21050 -280640,C=CCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S,0,0.12999779,19037 -280644,O=C(NCC(F)(F)F)N1CCOCC1,0,0.07381173,22307 -280647,CCOP(=O)(C#CC(C)(C)C)C(O)(c1ccccc1)C(F)(F)F,0,0.2286709,12308 -280649,COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.73021245,844 -280650,CCOC(=O)CNC(=O)c1ccccc1Br,0,0.15895256,17029 -280673,CCc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.363567,6506 -280698,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1,0,0.32943702,7626 -280701,COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1,0,0.32995456,7608 -280702,COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,0,0.5898537,2211 -280735,CN(C)CCOC(=O)CCc1ccccc1,0,0.16384552,16673 -280743,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1sccc1C,0,0.28348097,9470 -280764,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1,0,0.16582029,16524 -280775,COc1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1,0,0.1807488,15472 -280805,COP(=O)(/C=C/c1ccccc1)C(O)c1ccc(F)cc1,0,0.5918173,2182 -280806,Cc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.5429403,2830 -280819,CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1,0,0.7511273,711 -280824,CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.8101066,338 -280833,COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2,0,0.5713709,2442 -280845,CNC(=O)c1cc2ccccc2o1,0,0.2082794,13535 -280872,COc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.14735363,17826 -280879,COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.14824142,17758 -280892,CCc1nc2sc(C)cc2c(=O)n1CCO,0,0.40307894,5527 -280912,C=CCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.13443464,18715 -280920,CCN(CC)CCCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.47790155,3915 -280921,CCOc1cc(CN2CCOCC2)cc(C(C)=O)c1,0,0.2122494,13306 -280938,C=CCN=C(NC#N)SCC(=O)NC(C)(C)C,0,0.22540884,12503 -280946,CCCN1C(=O)SC(CC(=O)Nc2ccc(Br)cc2)C1=O,0,0.17157197,16117 -280955,COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1,1,0.5227871,3142 -280971,C/C(=N/n1cnnc1)c1cccnc1,0,0.12268383,19546 -280990,CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.8544067,158 -281025,CCCOc1ccc(Cl)cc1CN1CCOCC1,0,0.30649298,8524 -281026,COc1ccc(C(=O)OCCN2CCOCC2)cc1OC,0,0.13893925,18414 -281028,OC(COc1c(Br)cc(Br)cc1Br)CN1CCOCC1,0,0.43170944,4891 -281039,CCCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.17676404,15751 -281046,O=C1CC(C(=O)O)c2ccccc2N1,0,0.22684515,12426 -281069,CC1CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC(C)O1,0,0.17813414,15665 -281088,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1Cl,0,0.17773259,15688 -281091,CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC,0,0.46407527,4204 -281095,COc1cc(OC)cc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)c1,0,0.19680914,14282 -281107,COc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.23563178,11892 -281119,Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1,0,0.5358798,2931 -281179,Cc1cc(C)cc(N2C(=O)CSC2c2cccs2)c1,0,0.3997234,5628 -281180,CCCCn1c(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.34619933,7059 -281182,CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1,0,0.75284255,700 -281188,COc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.35588628,6740 -281217,CCCCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.16159624,16832 -281219,CCOC(=O)C1/C(=N\O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)c(OC)c1,0,0.20624691,13664 -281224,CN1CCCC(OC(=O)COc2ccc(Br)cc2)C1,0,0.23563749,11890 -281228,COc1ccc(OCC(=O)OCCN(C)C)cc1,0,0.17937936,15569 -281229,O=C(CSc1nc2ccccc2[nH]1)c1cccs1,0,0.35573095,6744 -281241,CCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.1596452,16973 -281242,Cn1nnnc1SCc1c(F)cccc1F,0,0.1305766,18996 -281248,Cc1cc(N(C)C)c(C#N)c(NCc2ccccc2)n1,0,0.53155714,2995 -281249,COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.62454635,1777 -281260,CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1,0,0.13675083,18559 -281261,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O,0,0.2589277,10666 -281268,COC(=O)CC1=C(C(=O)OC)C(c2cccc(OCC(N)=O)c2)C(C#N)=C(N)O1,0,0.2056398,13716 -281283,C=CCSc1nc(C)c(CC=C)c(=O)[nH]1,0,0.48725548,3736 -281287,CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O,0,0.15377766,17380 -281297,COc1cccc(NC(=O)CCP(C)(=O)O)c1,0,0.11471053,20095 -281315,CN(C)CCNC(=O)c1coc(=O)c(Br)c1,0,0.58500355,2271 -281337,CCOC(=O)c1ccc(NC(=O)CCC(CC)C(=O)O)cc1,0,0.17082739,16182 -281342,CC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.4939261,3616 -281365,CC(C)C(C(=O)Nc1nccs1)c1ccccc1,0,0.24815254,11156 -281389,Fc1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.7670725,593 -281396,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,0,0.5372788,2911 -281400,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.61090183,1940 -281422,COc1ccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC,0,0.079386935,22092 -281425,N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1,1,0.4988975,3533 -281469,O=C(O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.19555831,14379 -281487,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cnn1-c1ccccc1,0,0.11508843,20070 -281503,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.6901964,1143 -281506,C=CCn1c(-c2cc(OC)cc(OC)c2)n[nH]c1=S,0,0.13017307,19022 -281510,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1,0,0.3464828,7047 -281518,COC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.12549727,19363 -281524,Cc1cccc2c1NC(C)CC2C,0,0.31108764,8326 -281548,C/C(=N\O)c1cc2ccccc2oc1=O,0,0.31492305,8172 -281570,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1,0,0.19782709,14204 -281573,Cc1cc(C)n(CC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1,0,0.2785527,9710 -281579,CCc1cccc(C)c1N(C(=O)Cn1c(=O)[nH]c2ccccc21)C(C)COC,0,0.18256016,15341 -281580,CCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C,0,0.1687355,16335 -281588,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1,0,0.21168374,13340 -281592,CCNC(=O)N(C)c1nncnc1C(=O)NC,0,0.13302647,18824 -281593,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O,0,0.67820054,1229 -281602,COc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C,0,0.17413175,15922 -281611,O=C(O)CCSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.06349949,22667 -281626,COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,0,0.14032185,18307 -281650,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,0,0.51507974,3259 -281654,Oc1ccccc1CNn1cnnc1,0,0.13399628,18755 -281669,C/C(=N\O)c1ccc2[nH]ccc2c1,0,0.26249337,10495 -281672,COc1cccc(N2CCN(C3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1,0,0.25402862,10882 -281725,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,1,0.5426719,2834 -281726,CCOC(=O)Cn1c(C)c(Br)c(=O)c2cccc(C)c21,0,0.31643733,8115 -281732,COc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1,0,0.37810445,6138 -281750,CN(CCCCCC(=O)/C=N/O)Cc1ccccc1,0,0.27012125,10124 -281766,Cn1cc(Cl)nc1C(O)c1ccccc1,0,0.28075957,9624 -281768,CC(C)CC(=O)Nc1ccccc1N1CCCC1,0,0.32214716,7901 -281771,CC(C)(C)NC(=O)/C=N/O,0,0.2838436,9453 -281777,COCCOC(=O)/C=C1/NC(=O)CS1,0,0.16979097,16255 -281792,CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)OCC)n(-c2ccccc2)c1=O,0,0.45093256,4454 -281799,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC(C)CC1)OCO3,0,0.41785783,5193 -281800,CCOC(=O)CNC(=O)Nc1ccccc1C(=O)OC,0,0.12867269,19147 -281810,CCC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1,0,0.2521195,10969 -281813,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccccc1Br)C(C#N)=C(N)O2,0,0.5271451,3070 -281821,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-],0,0.24361472,11414 -281864,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccncc1)C(C#N)=C(N)O2,0,0.29508016,8986 -281877,COc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1,0,0.25996196,10625 -281886,CCCCOc1nccc2c1n(C)c(=O)n2C,0,0.26092973,10575 -281891,Cc1cc(C)n(Cc2ccccc2Cl)n1,0,0.22898768,12295 -281893,CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N,0,0.86214954,138 -281894,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1,0,0.11736306,19923 -281905,COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.6760851,1253 -281909,CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1,0,0.66107404,1392 -281946,CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1,0,0.5443652,2813 -281948,Cc1ccc(Cn2ncc3c(N4CCN(c5ccc(C)cc5)CC4)ncnc32)cc1,0,0.71236485,974 -281950,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1,0,0.1069792,20600 -281970,C=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.23484913,11941 -281973,COc1ccc2nc(/N=C(\N)NC(=O)C(C)(C)C)nc(C)c2c1,0,0.46383777,4210 -282007,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1,0,0.3357161,7396 -282026,CC1(C)CC(=O)C(C=Nc2ccc(Cl)cn2)=C(O)C1,0,0.3493117,6937 -282035,CCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.118007295,19882 -282062,C=CCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.2472572,11222 -282063,CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1,0,0.1688339,16324 -282072,C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccco1,0,0.349528,6928 -282074,COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1,0,0.49164262,3658 -282081,Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.40805057,5388 -282089,NC(=O)CC(O)c1cccc(Cl)c1,0,0.17611006,15793 -282092,CCNC(=O)COn1c(SCC(=O)NCC)nc2ccccc2c1=O,0,0.101032026,20952 -282122,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(C)cc2)cc1Cl,0,0.12084846,19672 -282137,Cc1nc2sc(C(=O)O)c(N)c2c2c1COC(C)(C)C2,0,0.6572453,1425 -282160,COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C,0,0.29299837,9080 -282179,CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(F)cc4)nnc12)CCCC3,0,0.4877738,3723 -282191,CCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12,1,0.94856304,13 -282194,COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1,0,0.3435612,7145 -282198,CC(=NCCO)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.136955,18542 -282203,CCCCn1c(O)c(C(CC)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.16022174,16922 -282223,CCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.19525568,14398 -282232,COc1cc(C(O)P(=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.4711982,4039 -282252,CC(C)(C)C1=Nn2c(nnc2-c2ccco2)SC1,0,0.2436207,11412 -282269,C=CCn1c(O)c(C(C)=Nc2ccc(C(=O)OCC)cc2)c(=O)[nH]c1=O,0,0.28061005,9630 -282270,CCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21,0,0.3666163,6430 -282272,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)N2CCCCC2)C1,0,0.17457448,15893 -282294,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCN1CCCCC1,0,0.19729061,14243 -282297,Cc1ccc(-c2noc(CNCCCN(C)C)n2)cc1,0,0.19889879,14143 -282316,O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.4433229,4630 -282323,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1,0,0.068219796,22511 -282333,CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.41352957,5278 -282355,Cc1cccc(C)c1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.12176828,19619 -282357,COc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1,0,0.6476859,1520 -282364,CCOc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1,0,0.41710272,5209 -282365,COc1ccc(CCn2c(O)c(C=NC3CC3)c(=O)[nH]c2=O)cc1OC,0,0.1349619,18675 -282379,CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.27013198,10122 -282392,CC(C)Sc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.33393413,7460 -282430,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccc2)CC1,0,0.21957164,12850 -282438,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC,0,0.15427566,17345 -282473,O=C(COc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.28103298,9607 -282531,CC(=NCc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2120729,13317 -282542,CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1,0,0.18653189,15016 -282543,CCC(=O)c1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.12021264,19720 -282546,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC,0,0.82434505,272 -282549,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.31434977,8192 -282576,Cc1ccccc1N1CC(c2nc3ccccc3[nH]2)CC1=O,0,0.4877392,3724 -282594,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC,0,0.17726667,15710 -282625,CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.18011591,15516 -282626,COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1,0,0.21927738,12874 -282631,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1,0,0.2671537,10258 -282663,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.4677818,4123 -282687,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.23720954,11794 -282693,COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1,1,0.60146993,2054 -282722,Cn1nc(SCC(=O)O)sc1=S,0,0.1661751,16496 -282725,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O,0,0.6021956,2044 -282732,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1OC,0,0.14236265,18170 -282740,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C,0,0.11451004,20117 -282745,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1,0,0.7506813,714 -282746,CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.30792624,8472 -282752,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C,0,0.20612556,13676 -282774,COc1ccccc1C1CC(c2ccc(C)cc2)Nc2ncnn21,0,0.26843956,10197 -282812,COc1ccc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC,0,0.34527346,7088 -282817,COc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC,0,0.51692796,3221 -282828,Cc1c(C(=O)O)oc2c1C(O)CCC2,0,0.10651039,20638 -282833,CC(C)CC(=O)Nc1nnn(C)n1,0,0.11842399,19849 -282866,COc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1,0,0.48340064,3812 -282898,Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)c(Cl)c1,0,0.51274693,3300 -282901,C=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N,0,0.23182449,12124 -282925,COc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1,0,0.8132483,319 -282942,CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1,0,0.052387897,22889 -282951,CSC(=O)CC(=O)NC(=O)c1ccccc1,0,0.08211045,21975 -282979,CC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C,0,0.19507179,14407 -282984,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.17550431,15834 -282995,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.08825246,21687 -283005,N#C/C(=N\O)c1nc(-c2ccccc2)cs1,0,0.4547477,4394 -283007,CCC(=NCC1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.2533569,10911 -283039,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.343019,7158 -283040,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.24657167,11252 -283043,CC1CCC/C(=C\Nc2ccc3c(c2)OCO3)C1=O,0,0.4701178,4066 -283048,O=C(c1ccc(=O)oc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.2710716,10070 -283052,CC(=NCc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23487285,11940 -283060,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.6412143,1598 -283069,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2cccnc2)cc1,0,0.26701358,10263 -283111,Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1,0,0.104563974,20757 -283125,N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1,0,0.6802949,1213 -283153,CCc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.13664943,18565 -283159,CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,0,0.31167886,8298 -283166,O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccco1,0,0.5156543,3252 -283169,CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O,0,0.14605069,17915 -283172,CC(C)N1C(=S)SC(C)(C)C1NO,0,0.3243461,7796 -283190,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1,0,0.20060278,14040 -283201,CCCn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.27486044,9878 -283225,CCN(CC)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.2781458,9721 -283275,CCNCc1cc2cc(C)ccc2[nH]c1=O,0,0.32429877,7799 -283277,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1,0,0.25694805,10754 -283295,COC(=O)[C@H](C)NC(=O)Nc1cc(OC)ccc1OC,0,0.13343662,18801 -283298,CC(C)OCCCNc1ncnc2c1[nH]c1ccccc12,0,0.5057108,3416 -283310,COC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.12169707,19625 -283314,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.43849134,4736 -283320,COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,0,0.16493164,16595 -283333,COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,0,0.15759553,17128 -283367,COC(=O)[C@H](CCSC)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14813787,17767 -283369,COC(=O)[C@@H](NC(=O)NCc1ccco1)C(C)C,0,0.1251528,19383 -283375,c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.1867341,15006 -283417,CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,0,0.8874044,84 -283425,C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,1,0.43958282,4712 -283431,Cc1cccc2nc(=S)n(C(=O)c3ccco3)n12,0,0.23483406,11942 -283459,CCCCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.14437228,18029 -283464,COc1ccc(CC(=O)OCc2cc3cccc(C)c3[nH]c2=O)cc1,0,0.3153455,8155 -283488,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21,0,0.51604855,3247 -283490,COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1,0,0.1555659,17266 -283498,COc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC,0,0.6443739,1563 -283512,Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1,1,0.9483848,14 -283515,Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.5166074,3234 -283530,COc1cccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1,0,0.5446435,2809 -283540,COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC,0,0.36670047,6427 -283567,O=C(COc1ccccc1)OCc1cc2ccccc2[nH]c1=O,0,0.21708807,13011 -283576,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cc(OC)cc(OC)c4)nc3C2)cc1,0,0.767609,586 -283587,CCCOC(=O)c1ccc(Oc2c(-c3ccc(OCC)cc3O)n[nH]c2C)cc1,0,0.7831759,486 -283620,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)C(C)C)cc1,0,0.034206837,23063 -283644,CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S,0,0.4689216,4089 -283646,Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,0,0.41267166,5290 -283680,Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21,0,0.64807415,1518 -283718,COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC,0,0.22622986,12455 -283727,CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.46118852,4251 -283729,Cc1noc(COc2ccccc2OCC(N)=O)c1Cl,0,0.23261754,12074 -283744,CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C23C(=O)N(C)c2ccccc23)cc1,0,0.226993,12418 -283767,CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.50856125,3363 -283770,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1OC,0,0.08496343,21845 -283785,CC(C)CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.14907584,17705 -283800,COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1,0,0.25826588,10696 -283816,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)c1,0,0.46458963,4196 -283820,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2F)n1,0,0.6457202,1550 -283832,COc1ccc2[nH]c(=O)c(CN(C)C(=O)C3CCCCC3)cc2c1,0,0.17693505,15730 -283833,CCc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.11169504,20295 -283850,COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)c1,0,0.35582298,6742 -283854,COC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C(C)C,0,0.1587346,17049 -283858,N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(c2ccccc2)CC1,0,0.5928534,2170 -283866,Cc1ccc(C(=O)NCCCNCCCNC(=O)c2ccc(C)nc2)cn1,0,0.1884939,14886 -283877,COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1,0,0.3405263,7237 -283898,CCCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.13135982,18947 -283926,CCCCOc1ncnc2c1[nH]c1ccccc12,0,0.4920641,3646 -283932,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2,0,0.404656,5478 -283941,COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1,0,0.6110409,1937 -283946,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(Br)c1,0,0.18378481,15245 -284007,COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.46416843,4202 -284018,CCCCCc1c(C)nc(Nc2ccc(F)cc2)[nH]c1=O,0,0.44034788,4695 -284031,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1,0,0.796759,412 -284047,CC(C)(C)NCc1cc2ccccc2[nH]c1=O,0,0.3057983,8548 -284053,CN(C)c1oc(-c2ccco2)nc1C#N,0,0.29141203,9137 -284054,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.20541155,13732 -284115,CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC,0,0.19002143,14770 -284127,Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1,0,0.80486983,356 -284129,CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC,0,0.19792809,14203 -284136,Cc1cccc(Nc2nc(NC(C)C)nc(Oc3ccc(=O)n(C)n3)n2)c1,0,0.35430875,6789 -284142,CCCc1nc2n[nH]c(N)c2c2c1CCC2,0,0.37375,6233 -284149,CC(C)C[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O,0,0.15436378,17337 -284175,COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.30865392,8439 -284199,CCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccc(OC)cc1,0,0.150582,17598 -284222,COc1cc(OC)c(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1Cl,0,0.25147128,11008 -284233,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.36798534,6386 -284234,COc1ccc2[nH]c(=O)c(CN(C)C(=O)COc3ccccc3)cc2c1,0,0.16454868,16626 -284235,CCC(CO)NCCNC(CC)CO,0,0.23634233,11842 -284236,CC1(C)CC(=O)c2cnc(NCC3CCCO3)nc2C1,0,0.16962513,16268 -284247,Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21,0,0.45370117,4412 -284256,COC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.26216447,10507 -284279,CCCC(=O)Nc1nnc(CC(=O)OCC)s1,0,0.21927653,12875 -284281,Cc1nc2nc(SCC(=O)C(C)(C)C)[nH]c2cc1Br,0,0.508069,3371 -284284,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)(C)C,0,0.29547524,8970 -284292,CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccc2)cc1,0,0.14917934,17698 -284307,Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCO3)cc2c1,0,0.2185883,12915 -284317,COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.238459,11724 -284333,CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1,0,0.23336393,12027 -284362,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1,0,0.25185537,10983 -284411,CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21,1,0.8991258,72 -284412,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18892008,14853 -284413,COc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1,0,0.29104623,9151 -284426,CCSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.13409847,18744 -284429,COc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCC3)cnc12,0,0.33001715,7604 -284483,C/C(O)=C(/C#N)c1nc2ccccc2[nH]1,0,0.5222187,3147 -284491,Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.56781816,2480 -284492,CCCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21,0,0.14920235,17697 -284506,CC(=O)Nn1c(-c2ccccc2)cc2ccccc21,0,0.4078385,5394 -284518,CC1CCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c2C1,0,0.54019696,2872 -284539,COCCN(CCOC)S(=O)(=O)c1ccc(OC)cc1,0,0.20621668,13667 -284547,O=C(CCc1nc(-c2ccccc2)no1)NCC1CCCO1,0,0.08171072,21997 -284551,CC(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.2387783,11706 -284573,CC(C)c1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1,0,0.069827855,22465 -284608,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)c2c(C)cccc2n1C,0,0.30999765,8382 -284615,CCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O,0,0.2017468,13978 -284623,Cc1[nH]cnc1CSCCN,0,0.18870759,14869 -284634,CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O,0,0.24786153,11166 -284663,COc1ccc(CN(CCCN2CCOCC2)S(=O)(=O)N(C)C)cc1OC,0,0.11953307,19775 -284670,O=C(NCCc1cccc(F)c1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.22958581,12258 -284674,CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccncc1,0,0.18284367,15320 -284678,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccccc1,0,0.23907085,11688 -284684,CCCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.16952132,16276 -284720,Cc1cc(C)cc(Nc2ncc3c(n2)CCCC3=O)c1,0,0.5873312,2242 -284722,CCOC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.16934638,16289 -284725,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.22346391,12623 -284726,O=P(O)(O)c1ccccc1OCc1ccccc1,0,0.3124673,8259 -284740,CC(C)OCCCNC(=O)c1sc(=S)n(C)c1N,0,0.23496501,11932 -284767,CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.18017738,15508 -284772,Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1,0,0.3036525,8653 -284777,CCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.15354282,17394 -284799,COc1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1OC,0,0.1122039,20258 -284808,CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(Br)cc2)C1=O,0,0.35483444,6774 -284811,Brc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1,0,0.6450895,1556 -284817,C=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)N(C)C,0,0.18360153,15258 -284818,COc1cccc(Oc2cncnc2-c2ccc(OC)cc2O)c1,0,0.68279225,1193 -284839,Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc1,0,0.29053485,9173 -284840,COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N,0,0.37555405,6195 -284848,CCN(CC)CCOc1nc(C)nc2c1oc1ccccc12,0,0.41727152,5205 -284853,CCOc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.16861625,16341 -284855,Clc1ccccc1-c1nn2c(Cn3cnc4ccccc43)nnc2s1,0,0.49419895,3609 -284880,Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1,0,0.19020087,14757 -284887,COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1,0,0.57781035,2354 -284930,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.4478894,4529 -284931,CCCn1nc(NS(C)(=O)=O)c2cc3cccc(C)c3nc21,0,0.5078356,3378 -284933,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1C,0,0.3106378,8344 -284937,Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1,0,0.13552313,18642 -284970,O=c1c2ccccc2c(C=NCCO)c(O)n1-c1ccccc1,0,0.4506101,4462 -285020,COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(C)=O)cc1OC,0,0.2816737,9572 -285029,COc1ccc2c(c1)[nH]c1c(=O)n(CCN(C)C)cnc12,0,0.28175566,9564 -285044,Cc1nnc2sc(-c3ccncc3)nn12,0,0.12855019,19157 -285079,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O,0,0.3139571,8212 -285086,O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccnc1,0,0.12000577,19731 -285108,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(C)ccc2n1C,0,0.5269974,3071 -285151,COc1ccccc1N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.18973435,14798 -285159,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1,0,0.6938645,1118 -285193,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(C)(=O)=O,0,0.23974706,11652 -285219,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)cc1,0,0.46890262,4090 -285222,O=C1CCCc2nc(N3CCN(c4ccccc4)CC3)ncc21,0,0.2950753,8988 -285227,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12,1,0.86306953,137 -285240,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCCC3,0,0.54035556,2871 -285260,COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1OC,0,0.46075213,4258 -285270,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,0,0.32059178,7951 -285271,Cc1nc2nc(-c3cccnc3)nn2c(C)c1Cl,0,0.32507968,7764 -285272,CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1,0,0.33641785,7375 -285283,CC1(C)Cc2nc3oc4c(N(CCO)Cc5ccccc5)ncnc4c3cc2CO1,0,0.78575855,472 -285286,CCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.3439288,7133 -285303,Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n1,0,0.2709077,10082 -285352,Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3C)[nH]n2)c(O)c1,0,0.6824128,1194 -285403,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1Cl,0,0.19110048,14679 -285410,CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)ccc1O,0,0.13913286,18395 -285423,CC(=O)c1cnc2nc(C)nn2c1C,0,0.18806641,14918 -285427,COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)cc1,0,0.47117588,4040 -285429,Cc1cc(=O)oc2cc(OCC3CC(c4ccc(N(C)C)cc4)=NO3)ccc12,0,0.82552785,265 -285435,COCCn1c(C)nc2oc3ccc(Br)cc3c(=O)c2c1=O,0,0.33578593,7394 -285467,COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)c1,0,0.6592872,1408 -285476,Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl,1,0.6469104,1534 -285488,Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.7597054,655 -285502,Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1,0,0.2992916,8822 -285508,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1,1,0.43282914,4862 -285563,CNC(=O)ON(C(=O)NC)C1N(C)C(=S)SC1(C)C,0,0.24013035,11629 -285565,COC(=O)c1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)cc1,0,0.37542456,6198 -285598,CCCc1cc(=O)n2[nH]c(NCc3ccccc3Cl)nc2n1,0,0.36563435,6457 -285637,O=C(CCCc1nc(-c2ccccc2)no1)NCc1cccnc1,0,0.092455335,21447 -285643,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3ccncc3)cc2c1,0,0.21633238,13061 -285655,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1OC,0,0.28147548,9580 -285667,Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2ccccc2)n1,0,0.52163005,3154 -285674,COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.6453905,1553 -285736,COc1ccc(-c2noc(CCC(N)=O)n2)cc1OC,0,0.13690273,18548 -285738,COCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1,0,0.34424525,7121 -285741,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)CC(C)O1,0,0.20195982,13964 -285742,COc1ccccc1C1C(C(=O)NCc2ccccc2)=C(C)Nc2ncnn21,0,0.33547246,7408 -285750,Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12,1,0.86850893,122 -285760,COCc1cc(=O)n2[nH]c(SC)nc2n1,0,0.16168916,16825 -285765,Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.29201576,9113 -285797,CCn1nnnc1NCc1cccn1C,0,0.18812887,14915 -285809,COc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.1531184,17409 -285909,CC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.49486554,3596 -285927,COC(=O)c1cc(OC)c(OC)cc1N,0,0.26137665,10549 -285937,CCOc1c(CNCCNC(=O)c2nonc2N)cccc1OC,0,0.21840733,12928 -285943,COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC,0,0.5434226,2824 -285970,CC[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.6735426,1270 -286012,COc1ccccc1C1CC(=O)Oc2cc(C)cc(C)c21,0,0.5652246,2508 -286031,O=C1CCC[C@@H]2CC(Nc3ccc(F)cc3F)C[C@@H]3CCN1[C@H]23,0,0.38502845,5968 -286044,CCOC(=O)C1Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC,0,0.45479104,4392 -286047,OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.95243335,9 -286048,Cc1cc(C)c2c(c1)OC(=O)CC2c1ccc2c(c1)OCO2,0,0.6220863,1803 -286050,CCOC(=O)C1=C(C)c2ccccc2OC1(C(=O)OCC)C(C)C,0,0.29057077,9168 -286051,CC[C@H]1C(O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@H]23,0,0.2433826,11428 -286054,Cc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccccc2)cc1,0,0.4246217,5038 -286063,O=C(N[C@H]1C/C=C\C(c2cccc(F)c2)N(Cc2ccccc2)C(=O)C1)OCC1c2ccccc2-c2ccccc21,0,0.44449624,4597 -286070,COc1ccc(C2CC(=O)Oc3ccc(OC)cc32)cc1,0,0.46041527,4265 -286071,CCCCCCCCC#Cc1nc(C)ccc1OC,0,0.79322755,436 -286084,COc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1,0,0.6647667,1345 -286104,COc1cc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc(OC)c1OC,0,0.77345526,545 -286109,C[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO,1,0.64572537,1549 -286116,COc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1,1,0.78227013,492 -286122,CCOC(=O)/C=C1\CC(C(=O)OCC)Oc2c(OC)cccc21,0,0.3056626,8557 -286147,COc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.30565718,8558 -286187,Brc1cc2c(cc1C1OCCCO1)OCO2,0,0.3570709,6704 -286226,COc1ccccc1C(C(C(=O)c1ccccc1)N1CCOCC1)N1CCOCC1,0,0.25097963,11031 -286228,COC(=O)c1cc(CSc2nc3ccc(C)cc3[nH]2)oc1C,0,0.55955076,2594 -286242,O=C(NNC(=O)c1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.19218636,14611 -286261,COc1ccc(-c2ccc(OC)c(OC)c2OC)cc1,1,0.62718564,1753 -286273,O=C1COc2cc(O)ccc21,0,0.30920887,8413 -286275,CN(NS(=O)(=O)c1ccccc1)C(=O)c1ccccc1,0,0.20679334,13626 -286292,Cn1cnc2c(SCc3ccccc3)ncnc21,0,0.24486966,11342 -286295,CCCC(O)(c1ccccc1)C(c1ccccc1)c1ccccn1,0,0.18285269,15315 -286300,CC(=O)C1CCC2C3CC=C4N(C)C(=O)CCC4(C)C3CCC12C,0,0.21854152,12919 -286302,O=C(Cc1ccc(Cl)cc1)c1ccccc1,0,0.4789396,3890 -286313,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)cc1C,0,0.20241836,13940 -286350,Nc1cc2cccnc2cc1Cl,0,0.38368213,6004 -286363,CCCCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.45537695,4380 -286368,O=C(O)C1CCC(C(=O)O)O1,0,0.17299473,15993 -286393,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.07230295,22373 -286399,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)ccc1Cl,0,0.12774318,19218 -286411,COC1OC2COC(c3ccccc3)OC2C(O)C1N,0,0.35262483,6840 -286413,COc1cccc(C=NNc2ccc([N+](=O)[O-])cn2)c1OC,0,0.64812857,1516 -286424,CCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1,0,0.64841324,1511 -286426,O=C(C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1,0,0.39078784,5835 -286435,O=C(CC(=O)c1ccncc1)c1ccccc1,0,0.16344348,16707 -286451,Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1,0,0.34995338,6914 -286457,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.121151455,19656 -286462,Cn1c(N)c(C(=O)COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.121563934,19630 -286464,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C,0,0.09482924,21315 -286475,O=C(c1ccccc1)C(CCc1ccccn1)CCc1ccccn1,0,0.24138054,11551 -286482,CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.78978246,453 -286489,N#CC1(Nc2ccc(Br)cc2)CCCC1,0,0.33172065,7537 -286495,N#CC1(Nc2ccc(C(=O)O)cc2)CCCC1,0,0.15591145,17237 -286502,Cc1cc(C)c(-c2c(N)cc(Br)cc2Br)c(N)c1,0,0.80832,344 -286505,CSc1cc(SC)ncn1,0,0.21892293,12897 -286511,O=[N+]([O-])c1ccc(NN=Cc2ccc(O)cc2)nc1,0,0.65308195,1467 -286513,Cn1c(N)cc(=O)[nH]c1=S,0,0.15515448,17290 -286522,COC(=O)Cn1cnc2c(Cl)nc(F)nc21,0,0.26173645,10532 -286555,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.11494604,20080 -286567,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.15201657,17487 -286583,O=C1NCC(Nc2ccccc2)C(=O)N1,0,0.18667492,15010 -286590,O=c1cc(SCc2ccccc2)nc[nH]1,0,0.16550592,16554 -286602,CC1CN(C(C)C)C(=S)NC1=O,0,0.31767043,8062 -286648,Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1C,0,0.6475463,1524 -286661,O=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.6184415,1851 -286668,COc1ccccc1C1OCC(C)([N+](=O)[O-])CO1,0,0.23984002,11649 -286679,O=c1cc(-c2ccco2)oc2ccccc12,0,0.48521847,3773 -286687,CC1CN(C2CCCCC2)C(=O)NC1=O,0,0.21894889,12896 -286711,CC12CCCC(CC(=O)O)(C1)NC(=O)C2,0,0.12138419,19643 -286721,COc1ccc(C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(c3ccccc3)C2)cc1,0,0.6095449,1962 -286728,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.12089943,19669 -286748,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.6497966,1494 -286757,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.24536973,11322 -286794,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.2027304,13915 -286798,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccc(Cl)cc1,0,0.43368152,4850 -286864,COc1ccc(Nc2nc(OC)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1,0,0.70308477,1048 -286865,COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.13109398,18967 -286869,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC,0,0.80968887,340 -286906,COc1cc(=O)oc(CCC(C)O)c1C,0,0.17216967,16066 -286912,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)CC)c(=O)c3c2)cc1,0,0.1673175,16414 -286916,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCO)cc(OC)c1OC,0,0.5169181,3222 -286956,Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ccc(F)cc23)cc1,0,0.67236894,1279 -286968,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccco2)cc1,0,0.37102407,6295 -286978,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3ccccc3Cl)CCN12,0,0.3614359,6561 -286984,COCC(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.23639268,11840 -286992,O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.46756178,4127 -287004,CCCCCCCCCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1O,0,0.21418595,13192 -287018,C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.21360607,13227 -287042,CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(C)C1C,0,0.30225033,8714 -287066,CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O,0,0.55700284,2620 -287068,O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O,0,0.12315336,19524 -287100,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.082517095,21961 -287109,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.15032953,17620 -287123,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.43200654,4882 -287126,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.20350717,13863 -287141,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.25455412,10858 -287148,COc1ccc(-c2csc(=Nc3ccccc3)n2CCO)cc1,0,0.648185,1514 -287150,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1,0,0.3210893,7934 -287156,COc1cccc(-c2nc(CS(=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)c1,0,0.122510664,19563 -287161,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06484771,22620 -287171,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.19329785,14533 -287223,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.08962848,21611 -287228,Cc1ccsc1C1C=C(c2cccc(Br)c2)Nc2ncnn21,0,0.6875697,1161 -287260,CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.09470358,21326 -287292,CCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.4472015,4541 -287323,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.48881188,3697 -287348,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.0891952,21627 -287357,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.12878984,19139 -287363,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.068721816,22505 -287366,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.087407045,21725 -287367,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.05298902,22876 -287374,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.056802697,22787 -287375,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3,0,0.07139522,22415 -287382,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.29913208,8829 -287388,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07384285,22304 -287415,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06313586,22687 -287429,C=CCNc1cc(F)ccc1S(=O)(=O)NCC=C,0,0.32208207,7904 -287438,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C(C)C)C1=O,0,0.20381525,13840 -287458,Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,0,0.6083616,1976 -287497,COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1,0,0.41397995,5271 -287499,COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F,0,0.13919124,18392 -287502,C[C@@H](c1ccccc1)N1C[C@H]2CCCN2c2cc(Br)ccc2S1(=O)=O,1,0.35217664,6847 -287547,CCOc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1,0,0.5332012,2971 -287552,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N,1,0.97186345,1 -287555,Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.7592749,659 -287597,O=C(NNc1ccccc1Cl)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1,1,0.7798824,508 -287600,CCCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.9612418,5 -287602,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)C1c1ccc(C)o1,0,0.12901345,19115 -287614,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(OCC)c1,0,0.70733225,1009 -287619,CCOCCCn1c(=NC(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.9014527,69 -287662,Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12,1,0.9469183,16 -287663,CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1,0,0.40546465,5456 -287675,Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.23563315,11891 -287720,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(Br)c2)cc1,1,0.8912362,80 -287776,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.08876046,21657 -287789,Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CC#N,1,0.27295923,9966 -287805,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21,0,0.15200843,17488 -287806,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccccc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.11134239,20318 -287817,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21,0,0.17917211,15588 -287820,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21,0,0.1395679,18360 -287833,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21,0,0.14736265,17824 -287870,COCCOC(=O)c1c(C)oc2ccc(O)c(CN3CCC(C)CC3)c12,0,0.59570044,2139 -287911,O=C1NCCCCC1(Cl)Cl,0,0.24562716,11306 -287941,O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.3856155,5955 -287942,CCN(CC)CC(O)CNc1ccnc2c(Cl)ccc(Cl)c12,0,0.70530933,1028 -287944,O=S(=O)(Nc1ccccc1)N1CCCCC1,0,0.217686,12977 -287959,Cc1ccc(S(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.6846183,1180 -287964,CC1(C)NC(=S)NC1=S,0,0.2694252,10150 -287992,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,0,0.51709515,3214 -287995,O=[N+]([O-])c1ccccc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.4134591,5281 -288018,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12,0,0.26457602,10396 -288020,Cc1c(C(=O)OCC(=O)N2c3ccccc3CC2C)oc2ccccc12,0,0.49723905,3556 -288023,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CC1,0,0.11138661,20313 -288029,COc1cc(C(=O)C(O)c2ccc(O)c(OC)c2)ccc1O,0,0.4046197,5482 -288054,O=C1CSC(=S)N1c1ccccc1,0,0.3334536,7478 -288060,CC1(C)CSC(C)(C)C(=O)N1,0,0.22219573,12701 -288078,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.025576226,23090 -288101,CSc1nc(N)c2cn[nH]c2n1,0,0.2991962,8827 -288112,CC(C)OCCCNc1nc(Cl)nc2c1cnn2C,0,0.37824973,6133 -288143,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,0,0.22208239,12708 -288144,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.16428939,16645 -288170,COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC,0,0.3368386,7360 -288175,CC(=NN1CC(=O)NC1=O)c1ccc([N+](=O)[O-])o1,0,0.71326935,967 -288196,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1,0,0.19444446,14458 -288207,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC,0,0.10701285,20599 -288249,COc1ccccc1-n1cnnc1SCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.587447,2240 -288253,Cc1cc(Br)ccc1SCC(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1,0,0.6795529,1219 -288305,CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.34810975,6985 -288311,COc1ccc2oc(N)nc2c1,0,0.31871593,8019 -288342,Nc1nc2c(ncn2-c2ccccc2)c(=O)[nH]1,0,0.18849114,14888 -288343,S=c1nc[nH]c2c1ncn2-c1ccccc1,0,0.322709,7868 -288353,CC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O,0,0.4810253,3852 -288371,CC(=O)N(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1,0,0.35631523,6724 -288372,O=C1C(O)CCN1Cc1ccccc1,0,0.15568332,17255 -288373,O=C1C(O)CCN1C1CCCCC1,0,0.18491513,15149 -288389,O=[N+]([O-])c1ccc(N2CCOCC2)cc1,0,0.21243761,13294 -288390,O=C1NC(=O)C(c2ccccc2)N1,0,0.2086747,13512 -288391,CC(=O)OCC(=O)C1(O)CCC2C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.116653174,19980 -288415,O=C1OC(Oc2ccc(Br)cc2)(c2ccccc2)c2ccccc21,1,0.87678546,108 -288420,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3ccccc3s2)cc1,0,0.3284991,7654 -288426,CSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1,1,0.58169305,2307 -288429,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.14983243,17652 -288435,O=C1NC(=O)C2(CCCC2)N1,0,0.18991324,14781 -288446,CN(C)c1nc(N(C)C)c2cnn(C)c2n1,0,0.31392804,8213 -288474,CC1CCC(CC(=O)O)(C(=O)O)CC1,0,0.12611654,19312 -288529,NC1=NN(c2ccccc2)C(=O)C1,0,0.15898839,17025 -288531,CC(=O)OCC=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C,0,0.44879803,4501 -288555,Nc1ccccc1-c1ccc([N+](=O)[O-])cc1,1,0.5192062,3181 -288561,O=C1NC(=O)C(=Cc2ccco2)S1,0,0.29151472,9132 -288564,O=C1NC(=S)NC1=Cc1ccc(O)cc1,0,0.42173934,5098 -288565,CCOc1ccccc1C=C1SC(=S)N(CC)C1=O,0,0.7048536,1034 -288613,COc1ccc(C2c3cc(OC)c(OC)cc3CC3C(=O)OCC32)cc1OC,0,0.48787904,3719 -288639,COC(=O)C1C2CC(C(Br)C2Br)C1C(=O)O,0,0.20930012,13476 -288647,Cc1cccc(C(C(C(=O)c2ccccc2)N2CCOCC2)N2CCOCC2)c1,0,0.27534625,9856 -288649,c1ccc(CSc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.3470251,7029 -288655,CN(C)c1ccc(C(=O)C(O)c2ccccc2Cl)cc1,0,0.39956102,5630 -288696,CCC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1,0,0.32256824,7876 -288705,Cc1cc(C(=O)C(C(c2ccccc2)N2CCOCC2)N2CCOCC2)ccc1Cl,0,0.36430943,6484 -288717,Nc1ccc2ccc(O)cc2c1,1,0.45595533,4366 -288760,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0.13138336,18945 -288773,O=C(C=Cc1ccccc1)N1CCCCC1,0,0.48088858,3855 -288793,Oc1ccc(Cc2ccccc2Cl)c(O)c1,0,0.49728158,3555 -288794,CSCCC(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.098807886,21083 -288802,COC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C,0,0.42386112,5057 -288812,CCOC(=O)C1=CNS(=O)(=O)NC1c1cccc(O)c1,0,0.17735957,15708 -288814,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1CC,0,0.22087876,12767 -288818,COC(=O)C/C=C/N(Cc1ccccc1OC)S(=O)(=O)CCl,0,0.39934608,5638 -288839,C=C1[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C[C@@H]1C,0,0.26916534,10163 -288844,CCOC(=O)c1cc2c(c(-c3ccccc3)n1)[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.43928394,4721 -288857,C=C(CCO)C1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO,0,0.13951512,18366 -288867,C[C@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.19354677,14522 -288869,CC(C)(C)S(=O)N1Cc2cc(CO)cc(-c3ccccc3)c2[C@H]1CCO,0,0.4827503,3819 -288884,NNC(=O)CC1=NNC(=O)C1,0,0.14527951,17961 -288904,CCC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.5639516,2531 -288956,CCOc1cc(C=NN2CCCCCC2)ccc1O,0,0.30019182,8783 -288961,S=C(c1ccc2c(c1)OCO2)N1CCN(c2cccc(Cl)c2)CC1,1,0.7082112,1004 -288967,CN(C)CC1C2CCC(C2)C1O,0,0.36604932,6444 -288974,CCC1(CC(C)C)SC(N)=NC1=O,0,0.2565785,10769 -288976,CC1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.52916205,3029 -289014,Nc1ccccc1-c1ccn[nH]1,0,0.21495517,13141 -289035,O=C(O)c1ccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.17288437,16002 -289036,COc1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.3222029,7897 -289048,O=C(O)CC1(C(=O)O)CCCC1,0,0.11467286,20100 -289051,Cc1c2ccncc2cc2c1[nH]c1ccccc12,1,0.7617894,646 -289064,CC(=O)N1CCc2cc([N+](=O)[O-])ccc21,0,0.20323235,13883 -289076,CC(=O)NC1CCC(OC(=O)Nc2ccccc2)CC1,0,0.15080795,17588 -289077,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl,0,0.58044827,2324 -289079,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1,0,0.50598025,3414 -289084,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1,0,0.40206173,5554 -289098,Cc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,0,0.3845513,5981 -289102,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(F)c1,0,0.21803099,12953 -289114,Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2)cc1,0,0.303593,8658 -289117,COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.3282392,7663 -289118,COc1ccc(C(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.24203381,11509 -289124,CCOC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.33906475,7295 -289141,COc1ccccc1C=C1C(=O)NC(=S)NC1=O,0,0.56636757,2497 -289151,O=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)c(O)c1,0,0.15607928,17228 -289157,Fc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.7665945,599 -289160,OCC1OC(n2cnc3c(SCc4ccccc4)nc(F)nc32)C(O)C1O,0,0.6157713,1883 -289164,CCOC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=O,0,0.40234512,5545 -289178,O=C(CCCCn1ccc(=O)[nH]c1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.065267,22614 -289194,COC(=O)c1cncn1Cc1ccccc1,0,0.20824544,13538 -289221,NC(=S)NN=CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O,0,0.19973555,14087 -289225,CC12C(=O)N(c3nccs3)C(=O)C1(C)C1CCC2O1,0,0.19902964,14130 -289235,COc1ccc(C(=O)OC2C(OC)OCC(O)C2O)cc1,0,0.30464748,8607 -289254,O=C1NC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.7452877,749 -289265,CNc1ccc(N=Nc2cccc3ncccc23)cc1,0,0.5552857,2640 -289286,Cc1ccc(O)c(CN2CCC3CCC(C3)C2)c1,0,0.30388677,8641 -289303,COc1ccc2c(c1)CCc1cnoc1-2,0,0.36254147,6533 -289340,CC(C)(C)OC(=O)N[C@H]1C=C[C@H](OC(=O)CC(=O)OCC(F)(F)F)C1,0,0.10451433,20758 -289407,CCOc1ccccc1Nc1nc(N)nc(Cl)c1CC,0,0.5929219,2168 -289414,COc1ccc(C=NNC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC,0,0.6045492,2021 -289439,CC(C)CN1CCC(=O)NC1=S,0,0.171807,16098 -289466,CC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1,0,0.32857066,7651 -289479,O=C1CCN(Cc2ccccc2)C(=S)N1,0,0.1611268,16863 -289486,CCN(CC)C(=O)Cn1cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.10315275,20840 -289490,CCc1c(Nc2ccccc2C)nc(N)[nH]c1=O,0,0.3085321,8445 -289491,CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1,0,0.68986243,1145 -289502,CC1CC(=O)NC(=O)N1Cc1ccccc1,0,0.15516503,17289 -289529,O=C1NC(=O)C(c2ccccc2)(c2ccc(Cl)cc2Cl)N1,0,0.6361844,1640 -289539,Cc1ccc(NC2(C#N)CCCC2)cc1,0,0.29609796,8935 -289540,Cc1ccc(NC2(C(N)=O)CCCC2)cc1,0,0.18208466,15381 -289541,O=C(O)C1(Nc2ccccc2Cl)CCCC1,0,0.22431453,12571 -289550,Fc1ccccc1CSc1ncnc2c1ncn2C1CCCCO1,0,0.43128562,4899 -289566,COc1ccccc1C=NNC(=O)C(=O)NN=Cc1ccccc1OC,0,0.7234927,894 -289570,CCCCN1CC(Br)C(=O)NC1=O,0,0.1836719,15253 -289593,NS(=O)(=O)c1nc[nH]c1[N+](=O)[O-],0,0.26997554,10132 -289602,COc1ccc(O)c(C(=O)CC(=O)c2ccncc2)c1,0,0.16267602,16764 -289624,Cc1ccc(Nc2cc(Cl)nc(N)n2)c([N+](=O)[O-])c1,0,0.5003053,3508 -289643,CC(SC(C)C(=O)NN=Cc1ccc(F)cc1)C(=O)NN=Cc1ccc(F)cc1,0,0.6566252,1434 -289659,O=CN1CCN(C=O)C(O)C1O,0,0.44669288,4552 -289661,Oc1cc(O)c(CN2CCOCC2)cc1CN1CCOCC1,0,0.29835,8857 -289668,Cc1nc2ccc(N)nc2nc1C,0,0.333832,7467 -289683,CCc1c(N)nc(N)nc1Nc1ccccc1C,0,0.5420438,2841 -289684,O=C1NC(=O)C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1,0,0.54503864,2805 -289690,CC1CCN(C(=O)CCCl)c2ccccc21,0,0.3605986,6594 -289899,CCOC(=O)C1=CN(Cc2ccccc2)CCC1=O,0,0.22321719,12639 -289904,CCOC(=O)C1=CN(CC)CCC1=O,0,0.15180737,17508 -289914,CCOC(=O)C1=C(C(=O)OCC)N(CC2CCCCC2)CCC1=O,0,0.19158804,14646 -289940,O=C(O)c1cc(=S)nc[nH]1,0,0.08864359,21663 -289955,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1O,0,0.5486262,2748 -289960,Cc1c(NS(=O)(=O)c2ccccc2)ccc([N+](=O)[O-])c1Cl,1,0.45430464,4400 -290001,Cc1ccccc1N(C=O)c1ccccc1C,0,0.5702813,2457 -290002,CC(=O)N(c1ccccc1C)c1ccccc1C,0,0.34693512,7032 -290012,OCC1OC(Oc2c(Br)cc(Br)cc2Br)C(O)C(O)C1O,0,0.6758163,1255 -290021,CC1CCCCN1N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.2221999,12700 -290023,Cn1c(=O)c2[nH]c(NN=Cc3ccccc3)nc2n(C)c1=O,0,0.4555308,4377 -290029,Cc1cc2nccnc2cc1C,0,0.32416037,7808 -290048,CC(=O)OC1CC2(C)C(CCC2(O)C(C)=O)C2CCC3C(Cl)C(=O)CCC3(C)C12,0,0.21840538,12929 -290050,CC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C,0,0.18844171,14895 -290051,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.14596312,17917 -290064,CCN(CC)CCOc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.46990055,4069 -290128,CC1CN(c2ccccn2)C(C)CN1C(=S)Nc1ccccc1,0,0.2436614,11409 -290140,O=[N+]([O-])c1ccccc1Nc1ccccc1[N+](=O)[O-],0,0.2952575,8978 -290176,O=C(O)c1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1,0,0.1286837,19146 -290189,NC(=O)C1(N2CCCC2)CCN(Cc2ccccc2)CC1,0,0.17224988,16058 -290197,O=C(C=Cc1ccco1)c1cc(Cl)ccc1O,0,0.6683835,1312 -290211,COc1cccc(C=NNC(=O)C2CC2)c1,0,0.2590629,10658 -290215,COc1c(NC=O)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.41375116,5275 -290216,COc1c(NC(C)=O)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.28544497,9391 -290244,CC(OC(=O)Nc1ccccc1)C(=O)OC1CCCCC1,0,0.21093243,13376 -290245,COc1ccc2c(c1C)CCC(C)(C#N)C2=O,0,0.382844,6025 -290271,NC(=O)c1ccc(OCc2ccccc2)nc1,0,0.2283818,12328 -290321,COc1ccc2c(ccc[n+]2[O-])c1,0,0.27738598,9764 -290344,COc1cc(OC)c(C=CC(=O)c2ccccc2O)c(OC)c1,0,0.9194961,43 -290356,CC(C)C(NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)O,0,0.10973063,20425 -290360,O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1,0,0.07657521,22208 -290386,CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Br)c(N)c1Br,0,0.75769055,668 -290391,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2cc(Cl)cc(Cl)c2)c1,0,0.80236214,371 -290440,N#Cc1ccc(C(=O)N2CCC3CC2c2cc(-c4ccccc4)ccc23)cc1,0,0.5826226,2296 -290441,COc1cccc(-c2ccc3c(c2)C2CC3CCN2C(=O)c2ccc(Cl)cc2)c1,0,0.8266484,262 -290445,COC(=O)CCN1CCC2CC1c1cc(-c3cccc(C)c3)ccc12,0,0.4181768,5183 -290470,CN1Cc2ccccc2-n2nncc2C1,0,0.23711897,11800 -290477,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@@H](CN2)CON3C)c1,0,0.5889266,2225 -290481,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,0,0.31398,8209 -290493,CCCCC[C@H](O)/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC,1,0.7434017,764 -290540,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)C(=NC3CCCCC3)N21,0,0.16026412,16919 -290554,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2C1=NCc1ccccc1,0,0.14397073,18063 -290557,CC(C(=O)O)n1cc(C#N)c(=O)[nH]c1=O,0,0.11612449,20016 -290558,O=C(O)C(C=C(Cl)Cl)N1CCOCC1,0,0.33612132,7381 -290577,CC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccccc1,0,0.08801321,21701 -290583,CCOC(=O)CC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OCC,0,0.076301314,22219 -290585,COCC(Cc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.09510149,21301 -290588,COC(=O)c1ccc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1,0,0.10497057,20741 -290605,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)/C=C/C(=O)O1,0,0.6214277,1812 -290615,CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,0,0.6997422,1073 -290685,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br,0,0.4808076,3860 -290690,CC1=C(C)N(C)[C@H](c2ccccc2Br)[C@H](O)C1=O,0,0.37561983,6194 -290766,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1,0,0.12514864,19385 -290767,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,0,0.091676995,21486 -290797,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)cc1,0,0.8193763,292 -290806,Cc1cc(C)c2c(ccc3ccccc32)n1,0,0.69635344,1094 -290807,CCOC(=O)c1sc(=S)[nH]c1C,0,0.20614891,13670 -290812,O=C(O)c1ccccc1C(=O)c1cccc2c(F)cccc12,0,0.31045258,8355 -290876,C#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#C)c3)C(=O)C42)c1,0,0.46714714,4136 -290917,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O,1,0.88129175,96 -290924,Cc1cc([N+](=O)[O-])c(=O)[nH]c1C,0,0.2848072,9418 -290941,CC(=NNC(N)=O)C1=C(O)C(C(C)C)NC1=O,0,0.19893317,14139 -290999,O=c1[nH]cnc(CN2CCCCC2)c1O,0,0.17701462,15724 -291020,Cc1ccc2[nH]c(O)c(N=Nc3ccccc3[N+](=O)[O-])c2c1,0,0.6703586,1297 -291023,O=[N+]([O-])/C=C/c1c(Cl)cccc1Cl,1,0.74959135,724 -291041,COC(=O)C1=C(C)NC(=S)NC1c1ccc(N(CCCl)CCCl)cc1Cl,0,0.7038596,1039 -291046,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CCl,1,0.5578897,2609 -291047,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl,1,0.3798717,6099 -291048,N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12,1,0.56661046,2493 -291065,Cc1ccc(S(=O)(=O)Nc2cc(C)cc(CCNC=O)c2C)cc1,0,0.4110595,5326 -291122,CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1,0,0.59117025,2191 -291151,O=C1CCc2cc(Br)ccc2O1,0,0.30544853,8567 -291169,COc1cccc(C=NNC(=O)CCCC(=O)NN=Cc2cccc(OC)c2)c1,0,0.37712693,6164 -291188,C=Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,1,0.6391664,1609 -291202,CCOc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,1,0.72090256,913 -291236,O=C(NN=Cc1ccccc1O)C(O)(c1ccccc1)c1ccccc1,0,0.64670396,1537 -291239,N#CCCN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.235382,11910 -291240,O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O,0,0.26619884,10296 -291260,CC(=O)Nc1cccc(OCCCOc2cccc([N+](=O)[O-])c2)c1,0,0.30995005,8384 -291313,CCC1c2ccccc2C(=O)C1C(N)=O,0,0.29680967,8908 -291360,COc1cc(C)c2c(c1OC)C(=O)CC2,0,0.3690816,6358 -291363,O=C1CCCCC1Nc1ccc(Cl)cc1,0,0.3379601,7332 -291369,N#CC1(C(N)=O)OC12CCS(=O)(=O)c1ccccc12,0,0.17242587,16046 -291370,O=C(c1ccc(Cl)cc1)c1cccc(O)c1,0,0.4573996,4335 -291374,Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0,0.54131156,2857 -291382,Nc1ncnc(N2CCOCC2)n1,0,0.19012666,14761 -291392,O=C(NCc1ccccc1)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.2426371,11466 -291431,COc1ccc(C2=Nc3ccccc3C2(O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.5909907,2194 -291441,CC(Cc1ccccc1)N1CCCC1=O,0,0.15829946,17079 -291447,Cc1ccc(N2CCNCC2C)cc1,0,0.28020424,9643 -291448,c1ccc(-c2ncnc3ccccc23)cc1,0,0.5167636,3229 -291472,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,0,0.28422335,9440 -291532,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(Cl)c1O,0,0.5596507,2591 -291599,CC(C)(C)NCCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12,0,0.6665482,1331 -291605,CCN(CC)CCCNc1nc2ccccc2c2[nH]c3ccc(OC)cc3c12,0,0.8005076,387 -291617,CC1C(c2ccccc2)OCCN1C,0,0.20198418,13961 -291646,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.3032388,8675 -291656,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1,0,0.2773764,9765 -291674,O=C(O)c1cc2cc(Cl)ccc2[nH]1,0,0.22208862,12707 -291693,C[As](C)(=O)[O-],0,0.21467377,13158 -291708,CNC(=O)Oc1ccccc1OC(C)C,0,0.23230618,12093 -291714,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.17208572,16074 -291716,Cc1cc(=O)oc2cc(O)cc(O)c12,0,0.4871647,3741 -291721,CC(=O)N1CCCC1C(=O)O,0,0.13103633,18972 -291722,CCCCCCCCCCCCCCCC[n+]1ccccc1,0,0.85465807,157 -291744,CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O,0,0.16165133,16828 -291745,CC(C)C[C@@H](CNCC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.3712845,6291 -291767,C[C@H]1NC(=O)[C@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@H]3N2C1=O,0,0.36959058,6337 -291779,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,1,0.34052116,7238 -291793,O=C(c1ccccc1)c1ccc(O)c(O)c1O,0,0.42001262,5145 -291817,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,0,0.68042195,1211 -291826,Fc1cccc(F)c1[B-](F)(F)F,0,0.1263587,19297 -291851,CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,0,0.29472503,9008 -291885,CCOC(=O)N1C(=O)NC(=O)C1c1ccc(Cl)cc1,0,0.209181,13482 -291887,NC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21,1,0.6959447,1097 -291889,CC(CC(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.34890115,6958 -291890,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(C#N)ccc1-2,0,0.55599487,2632 -291892,O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Br)c(N=C(NO)C(F)(F)F)cc21,0,0.6927778,1129 -291904,N#CC1C(=O)c2ccccc2C1c1ccccc1,1,0.43644494,4783 -291911,CCN1C(=O)CC2CCCC1C2,0,0.1522488,17471 -291913,CCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.39855966,5664 -291918,Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,0,0.5304557,3009 -291925,Nn1c(-c2cccc(O)c2)nnc1-c1cccc(O)c1,0,0.4379007,4746 -291944,O=C1NC(=S)NC(=O)C1Cc1ccccc1O,0,0.2526934,10947 -291964,Brc1ccc2ncc3ccccc3c2c1,0,0.54695404,2775 -291970,COc1ccc(C(CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.41767573,5196 -291979,NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1,0,0.46659732,4144 -291989,O=c1[nH]nnc2c1cnn2-c1ccccc1,0,0.14357232,18090 -291997,COC(=O)C1OC1c1cc([N+](=O)[O-])ccc1OC,0,0.23778921,11765 -292016,COc1cc2c(cc1OC)C(Cc1ccccc1[N+](=O)[O-])=NCC2,0,0.548559,2751 -292026,CC(=O)C1(C)C(=O)N(c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.28790605,9299 -292032,CN(C)c1ccc(C=NNC(=O)c2cccc3ccccc23)c(Cl)c1,0,0.730784,842 -292047,O=C(Nc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.6714761,1288 -292048,O=C(Cc1ccccc1[N+](=O)[O-])NCC(O)c1ccc2c(c1)OCO2,0,0.118013114,19879 -292060,CC(=NO)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.5916697,2185 -292062,Nc1c(Br)cc2c([nH]c(=O)c3ccccc32)c1Br,0,0.7403539,785 -292077,O=C1OC=NC1=Cc1ccccc1,0,0.34956366,6926 -292078,CC1CCCCC12C(=O)NC(=O)NC2=O,0,0.19706604,14267 -292113,CC(=O)NC1CCC(=O)C=C1c1ccccc1,0,0.18680952,15000 -292117,c1ccc2nc(NN=C3CCCCC3)ccc2c1,0,0.48911273,3691 -292175,NC(=S)N1N=C(c2ccccc2)CC1=O,0,0.22551006,12497 -292186,CSc1ccccc1NP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.23366289,12005 -292200,CC1=C(C(=O)O)CC(S(=O)(=O)O)C1(C)C,0,0.06700584,22552 -292216,ON=C1CCCCCCCC1,0,0.244815,11345 -292237,CCC(CC)n1c(C)cc(=O)n1C(CC)CC,0,0.2349558,11934 -292242,CC(C)(O)CN(C(=O)c1ccccc1)C1CCCCC1,0,0.12695056,19266 -292250,O=C(Nc1ccc2c(c1)[nH]c(=O)c1ccccc12)C(F)(F)F,0,0.3805912,6083 -292251,O=C(Nc1c(Br)cc2c(c1Br)Cc1ccccc1-2)C(Cl)Cl,0,0.7401663,787 -292268,CCCCOc1ccc(N2C(=O)C(C)CNC2=S)cc1,0,0.22502472,12529 -292289,COc1ccc(Cl)cc1CC=NNC(=O)c1cccc(C)c1O,0,0.54805726,2759 -292293,CC1(O)CC2CC1C(C(=O)O)C2C(=O)O,0,0.25182587,10986 -292307,O=[N+]([O-])c1ccc(CS(=O)Cc2ccccc2)cc1,0,0.3162379,8117 -292317,COc1cc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc(OC)c1OC,0,0.581379,2310 -292326,O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc12,0,0.5000792,3510 -292328,O=C(O)c1cccc2c1-c1ccc(Cl)cc1C2=O,0,0.29610458,8934 -292346,O=[N+]([O-])c1ccc(Cl)cc1P(=O)(O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.60348463,2030 -292351,C=CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.06963716,22473 -292352,COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](C[N+](=O)[O-])N(C(C)=O)C1,0,0.073864855,22302 -292356,CCCCN1CC(COCc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O,0,0.25171164,10996 -292367,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3cc(C)c(C)c(C)c3)c2S1(=O)=O,0,0.64644265,1541 -292378,Cc1cc(Oc2cccc3c2S(=O)(=O)N(C2CCCC2)CC(COCc2ccccc2)O3)cc(C)c1C,0,0.75410986,690 -292379,Cc1cc(C(C)(C)C)ccc1Oc1cccc2c1S(=O)(=O)N(C1CCCC1)CC(COCc1ccccc1)O2,0,0.7956129,419 -292389,CC(CO)NS(=O)(=O)c1ccc(Br)cc1F,0,0.15600166,17233 -292399,COc1ccc(CNS(=O)(=O)CCNCCc2ccccc2)cc1,0,0.33810112,7326 -292403,COc1ccc(CNCCS(=O)(=O)NC2CCCCC2)cc1,0,0.2723551,10004 -292422,COc1ccccc1C(=O)N1[C@@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O,0,0.2160043,13077 -292423,Cc1cccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1,1,0.31137046,8314 -292447,CC(=O)c1cc(C)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1,0,0.4150062,5243 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/metrics.json deleted file mode 100644 index df40044282f4515c5abfd62b220c4d6377b7a37f..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:7c859d2b64f01387cf324ffd95d10199c929f315aacc66e0b241ecd9a658504c -size 1549 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/predictions.csv deleted file mode 100644 index afa231f55e4d25dfd9db251d77673354091bf064..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_8/predictions.csv +++ /dev/null @@ -1,23531 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -2,O=C(O)CCc1nc2ccccc2[nH]1,0,0.15386374,17506 -7,Nc1ccncc1,0,0.19638586,14487 -11,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,0.26873425,10355 -17,COC(=O)C1=CCCN(C)C1,0,0.20019093,14221 -20,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.85278535,184 -23,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0,0.5273466,3161 -36,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0,0.5237286,3216 -37,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.17865211,15734 -45,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.3068615,8720 -48,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.6487877,1560 -57,CC(C)c1cccc(C(C)C)c1O,0,0.30828148,8670 -73,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.61213666,1946 -74,Nc1c2c(nc3ccccc13)CCCC2O,0,0.5344075,3045 -77,NCCc1ccc(O)c(O)c1,0,0.15484895,17442 -82,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.40358695,5584 -133,CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1,0,0.34110397,7463 -147,O=C(O)CCCCC1CCSS1,0,0.18336937,15393 -163,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0,0.14148626,18370 -168,O=C(O)c1cccnc1,0,0.10599192,20886 -185,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0,0.25262505,11182 -188,c1ccc2[nH]c(-c3cscn3)nc2c1,0,0.3053647,8788 -204,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0,0.08347546,22191 -208,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0,0.17586032,15927 -211,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.41130915,5412 -222,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,0,0.59825677,2156 -237,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.1932799,14699 -249,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,0,0.37888893,6262 -284,CC(C)(CO)C(O)C(=O)NCCCC(=O)[O-],0,0.15960746,17110 -286,CCC(N)Cc1c[nH]c2ccccc12,0,0.28683767,9516 -293,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0,0.1105801,20583 -307,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0,0.09901131,21334 -309,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.24467714,11629 -317,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.52754235,3159 -330,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0,0.24961245,11347 -354,COc1cc(N[C@@H](C)CCCN)c2ncccc2c1,0,0.28857285,9438 -359,C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO,0,0.23868959,11971 -401,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C,0,0.4112155,5416 -404,COc1ccc(C(=O)c2ccccc2O)c(O)c1,0,0.45665842,4427 -406,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0,0.38744625,6023 -440,C[C@H](N[C@@H](C)COc1ccccc1)[C@H](O)c1ccc(O)cc1,0,0.5315716,3099 -444,C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.15138885,17663 -473,CCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1,0,0.27222916,10203 -489,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0,0.21616879,13236 -505,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0,0.61534387,1914 -524,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0,0.5950633,2203 -525,C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0,0.22829609,12560 -530,N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O,0,0.2347664,12190 -534,CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,0,0.20039037,14208 -557,C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,0,0.5697963,2537 -574,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0,0.312262,8489 -580,C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C,0,0.20428209,13974 -634,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1,0,0.20328921,14043 -653,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21,0,0.111623146,20516 -684,CCN(CC)C(=O)N1CCN(C)CC1,0,0.11085406,20566 -700,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0,0.87875277,103 -707,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,0,0.33871526,7554 -721,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,0,0.3202796,8170 -766,c1ccc2c(c1)Nc1ccccc1S2,0,0.53255606,3080 -777,N#CCC(N)=C(C#N)C#N,0,0.378127,6297 -789,Nc1ccc(C(=O)[O-])c(O)c1,0,0.25376797,11116 -821,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.23132506,12392 -827,CN(C)C(=S)SSC(=S)N(C)C,0,0.32384378,8034 -839,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,1,0.6746022,1331 -842,[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,0,0.20714954,13762 -852,CC[C@H](CO)NCCN[C@H](CC)CO,0,0.17220448,16212 -862,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.302265,8903 -884,C=CCNC(=O)c1nc2ccccc2s1,0,0.17075357,16318 -896,COc1ccc(OCCSc2nnc(C)n2-c2ccccc2)cc1,0,0.23353408,12244 -897,Fc1ccccc1CSc1nncn1NCc1cccs1,0,0.34787622,7225 -911,CCOC(=O)CNC(=O)c1cccs1,0,0.1326401,18962 -934,Cc1cc(C(F)F)nn1CC(=O)NCc1ccc(Cl)cc1Cl,0,0.29455692,9183 -941,CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1ccccc1S2,0,0.48740113,3806 -953,CCOc1ccc2nnc(-c3ccc(Br)cc3)n2n1,0,0.16520222,16694 -967,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C)cc1,0,0.43617237,4847 -972,COC(=O)c1sccc1NC(=O)c1sccc1C,0,0.34902588,7188 -1007,C[N+](C)(C)CC/C=C1/c2ccccc2CSc2ccccc21,0,0.6657804,1406 -1023,Fc1cc(F)cc(-c2oncc2-c2nnnn2-c2ccccc2)c1,0,0.6000234,2134 -1027,CC/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1,0,0.24911593,11380 -1033,CCOC(=O)c1sc(N(C)C)nc1-c1ccccc1,0,0.45641077,4429 -1053,O=C1c2ccccc2NC(c2ccccn2)N1c1ccccc1F,0,0.45208952,4525 -1069,CC(CNC(=O)CC(C)(C)C)NC(=O)CC(C)(C)C,0,0.11192907,20490 -1086,Cc1occc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.3458281,7290 -1090,Brc1ccc(-c2nnc(-c3ccccc3)o2)o1,0,0.17366362,16080 -1101,Cc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,0,0.081122234,22298 -1115,CCC(CO)NCc1ccc(OC2CCCC2)cc1,0,0.27883074,9861 -1119,O=C(NC1CCCCC1)N1CCCC1,0,0.11930501,19977 -1151,O=C1C2CC=CCC2C(=O)N1CNc1ccccc1,0,0.22589616,12696 -1155,O=C(NC1CCCCC1)c1cccc(COCC(F)(F)F)c1,0,0.19643773,14483 -1182,O=C(Nc1ccccc1)C1CCCCC1,0,0.24232239,11763 -1192,CC(C)NC(=O)CN1C(=O)C(=O)c2ccccc21,0,0.2643049,10587 -1210,Cc1ccc(NC2=NCCC2)cc1Cl,0,0.32549888,7982 -1230,Cc1ccc(Cn2nc(C)c(NC(=O)C3CC3)c2C)cc1,0,0.2468848,11509 -1246,COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1,0,0.48698655,3816 -1254,Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl,0,0.35895413,6877 -1261,CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)CC1=O,0,0.5646704,2626 -1265,CCCNCc1cc(OC)c(OCCC)cc1Cl,0,0.31413963,8423 -1285,CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1,0,0.3604971,6836 -1291,Clc1cccc(N2CCNCC2)c1Cl,0,0.45071518,4545 -1293,COc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1,0,0.39610416,5790 -1315,CSc1n[nH]c(NCc2ccc(Cl)cc2)n1,0,0.2662443,10481 -1317,Cc1nc(NC(=O)C2CC2)sc1C(=O)N(C)C,0,0.23178397,12364 -1361,Cc1c(C2Nc3ccccc3C(=O)N2O)cnn1C,0,0.29950628,9010 -1364,CCCCNC(=S)NNC(=O)c1csc(C(C)C)c1,0,0.195532,14554 -1404,O=C(O)C(O)Cc1c[nH]c2ccccc12,0,0.20135947,14156 -1407,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0,0.31706756,8300 -1426,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0,0.22184268,12924 -1447,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)cc1OC,0,0.5487859,2821 -1474,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.18343192,15388 -1475,CCOc1ccc(NC(=O)c2c(OC)cccc2OC)cc1,1,0.34351844,7376 -1481,CN1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.24682686,11515 -1485,Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br,0,0.48190954,3926 -1486,CCCCCCOc1ccc(C(=O)O)cc1C#N,1,0.3961878,5786 -1502,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCC1,0,0.29402035,9214 -1516,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,0,0.21026981,13569 -1520,CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.3849203,6088 -1529,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17690939,15856 -1543,Cc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1,0,0.37706918,6328 -1563,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.15408264,17490 -1600,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CC)s1,0,0.19746059,14401 -1627,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1173301,20117 -1645,O=C1C=C(Nc2cccc(O)c2)CC(c2ccco2)C1,0,0.53913915,2970 -1650,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10801611,20764 -1657,COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O,0,0.14439695,18176 -1664,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.20948075,13613 -1668,O=C(c1cccs1)c1coc2ccc(O)c(CN(CCO)CCO)c12,0,0.48426536,3875 -1671,CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.09775182,21413 -1683,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1,0,0.1433744,18244 -1735,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1,0,0.19100016,14874 -1741,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.16524453,16688 -1745,O=C(O)CNS(=O)(=O)c1cccc2nsnc12,0,0.07733872,22493 -1746,Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.23046923,12445 -1750,CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.11342713,20397 -1768,Cc1nnc(NC(=O)c2ccccc2C(=O)O)s1,0,0.05990419,23124 -1778,Cc1ccc(-c2nn(CC(N)=O)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.08844669,21936 -1780,Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.20010485,14230 -1782,Cc1nnc(C)n1/N=C/c1ccc(C(=O)O)cc1,0,0.26537243,10532 -1789,CCOc1cc(-c2cc(-c3ccc(OC)cc3)nc(N)c2C#N)ccc1O,0,0.92448705,27 -1856,CCc1ccc(CN2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1,0,0.32703036,7926 -1857,COc1cc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc(OC)c1,0,0.118467286,20038 -1871,CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C,0,0.15762284,17239 -1872,CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2OC)CC1,0,0.11649244,20182 -1893,COc1ccc(/C=N/Nc2nonc2N)cc1OC,0,0.44239953,4710 -1898,CCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12,0,0.5525963,2777 -1907,COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1,0,0.2197332,13058 -1910,COc1ccc(NC(=O)C2CCCCN2N)cc1OC,0,0.10926444,20688 -1916,CN1CCN(C(=O)NC2CCCCC2)CC1,0,0.12791792,19340 -1921,NNC(=O)COc1cccc2cccnc12,0,0.38927585,5968 -1925,CCOc1ccc(-c2nn[nH]n2)cc1OCC,0,0.14286295,18282 -1959,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1,0,0.15354276,17529 -1972,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccccn1,0,0.23168465,12373 -1989,O=C(NNC(=S)Nc1ccccc1)c1ccccc1,0,0.20611392,13839 -2051,Cc1cccc(-n2c(C)nc3ccccc3c2=O)n1,0,0.22491343,12744 -2062,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.068255246,22877 -2068,Cc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)ccc1Br,0,0.14727664,17943 -2071,Cc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.13023928,19169 -2074,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)cc1,0,0.126179,19479 -2082,CCc1ccc2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.47673997,4027 -2116,COC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.26923576,10340 -2119,Cc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.24958745,11350 -2125,CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1,0,0.14042175,18439 -2130,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C,0,0.20322488,14047 -2137,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1,0,0.09213499,21741 -2163,C=CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.7442183,750 -2178,CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1,1,0.6009513,2126 -2221,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.33265853,7738 -2246,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2)CC1,0,0.27339128,10142 -2253,COc1ccc(N2CCN(C(c3cc(OC)ccc3OC)c3nnnn3CC3CCCO3)CC2)cc1,0,0.3394487,7527 -2257,Cc1ccc2c3c([nH]c2c1C)-c1nonc1CC3,0,0.659425,1460 -2272,C=C(C)Cn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15105155,17691 -2273,Cc1ccc(C)c(N2CCN(C(c3ccc(N(C)C)cc3)c3nnnn3C(C)(C)C)CC2)c1,0,0.6207823,1864 -2288,CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.30607066,8756 -2291,CCCCN1C(=O)NC2NC(=O)NC21,0,0.15857908,17186 -2307,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.09896433,21335 -2310,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.39309463,5865 -2357,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCC(C(N)=O)CC2)cc1,0,0.08476932,22116 -2360,CCN(CC)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.483756,3881 -2367,C=C1N2CCC(CC2)C1(O)c1ccc(C)c(C)c1,0,0.43554866,4859 -2371,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.17584479,15928 -2375,CCCCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.06750308,22898 -2425,CCC(=O)Nc1cccc2c1C(=O)N(C)C2=O,0,0.17732258,15821 -2432,COC(=O)c1ccccc1S(=O)(=O)C(C)(C)C,0,0.18467182,15314 -2497,Cc1ccc(NCc2nnc(SCC(N)=O)n2CC2CCCO2)c(C)c1,0,0.09321838,21684 -2512,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1C,0,0.41815928,5236 -2515,N#CCSc1nnc(COc2ccccc2)n1-c1ccccc1,0,0.30213434,8911 -2525,CCn1nnnc1SCC(=O)c1ccc(C)cc1,0,0.21693087,13190 -2538,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14537127,18100 -2540,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(C)c1,0,0.10028792,21237 -2553,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.33676815,7619 -2558,CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.14847562,17855 -2565,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCOC)c1ccccc1,0,0.07362752,22646 -2567,CC(=O)c1cccc(NC(=O)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.20028931,14213 -2570,CCC(C)(C)n1nnnc1CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.18761784,15096 -2576,Cc1ccc(C)c(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.39108473,5920 -2647,Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1,0,0.88583297,84 -2648,COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.20505731,13917 -2659,O=C(Nc1ccc(F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.10094267,21191 -2665,Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)C(C)O2,0,0.17115414,16290 -2685,CCn1c(SCC(=O)N2c3ccccc3CC2C)nnc1-c1ccco1,0,0.1624715,16881 -2688,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)Nc1ccc(F)cc1F,0,0.14111383,18401 -2690,CC(C)C(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.13216452,19006 -2691,Cn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.1309451,19100 -2694,C=CCC(NCc1ccco1)c1ccc(OC)cc1,0,0.33084732,7794 -2703,CC1CCN(C(C)C(=O)Nc2ccccc2-c2ccccc2)CC1,0,0.5486996,2823 -2753,Cc1ccc(NC(=O)N2CCC(NC(=O)C(C)(C)C)CC2)cc1,0,0.085398115,22084 -2758,Cc1ccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)cc1,0,0.4317545,4935 -2760,COc1cc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc(OC)c1OC,0,0.20969532,13597 -2768,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(F)c2)C1=O,0,0.18193482,15489 -2774,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1,0,0.20667005,13793 -2777,O=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl,0,0.8556433,175 -2793,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCc1ccco1,0,0.14639021,18019 -2810,CCOc1ccc(NC2C=CS(=O)(=O)C2)cc1,0,0.16658942,16594 -2811,Cc1ccc(C)c(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)c1,0,0.40552542,5535 -2824,CCCCn1nnnc1SCC(=O)NCc1ccccc1,0,0.11704456,20135 -2831,CCCCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.14512168,18123 -2835,COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,1,0.40299776,5598 -2839,Cc1ccc(C(=O)CSc2nnnn2C(C)C)c(C)c1,0,0.23023465,12460 -2865,CC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.0893353,21881 -2872,CCOCC(=O)Nc1nnc(COC)s1,0,0.13092443,19102 -2896,CCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.26594865,10499 -2897,CCCCn1nnnc1SCC(=O)N1CCCC1,0,0.07365027,22645 -2936,COc1ccc(C)cc1NC(=O)CN1C(=O)c2cccc3cccc1c23,1,0.60170794,2112 -2994,CCn1c(COc2ccccc2C)nc2ccccc21,0,0.47469443,4059 -3034,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccnc1Cl,0,0.32314503,8062 -3047,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1OC,0,0.12335601,19689 -3057,Cc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,1,0.28135687,9746 -3067,Cc1cc(C)n(C(=O)CNc2ccccc2Cl)n1,0,0.13612014,18741 -3068,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2062913,13826 -3080,CCOC(=O)Cc1nnc(Nc2ccc(C)cc2)c2ccccc12,0,0.4087166,5467 -3091,CC(C)(C)NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.15922049,17142 -3092,Cc1ccccc1-c1nc2ccccc2[nH]1,0,0.5607874,2668 -3105,COC(=O)c1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.4211405,5175 -3106,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccsc1,0,0.6953015,1138 -3129,Cc1ccoc1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.19900757,14321 -3133,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1,0,0.33690435,7613 -3161,NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.19252153,14756 -3178,Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1,0,0.14846097,17856 -3188,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)o2)cc1,0,0.19884789,14329 -3191,COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O,0,0.6890956,1190 -3215,CCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.19566794,14545 -3227,CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.29564255,9146 -3230,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.09323702,21680 -3233,COc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.12581024,19502 -3246,O=S(=O)(NCc1cccnc1)c1ccccc1,0,0.27430615,10084 -3247,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccccc1Cl,0,0.13770011,18624 -3275,CC(C)CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.11679901,20150 -3291,Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1,0,0.37665698,6347 -3294,CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCOCC3)cc2c1,0,0.16518237,16697 -3297,COc1ccc(-c2nnn(CCC(=O)O)n2)cc1,0,0.10440304,20977 -3302,COc1ccc(Nc2ncccc2C(=O)O)cc1,0,0.12772726,19356 -3310,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.22336812,12835 -3335,O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.19018424,14933 -3368,CCOc1ccccc1N=c1oc2cc(O)ccc2cc1C(=O)NCC1CCCO1,0,0.73453486,815 -3371,COc1ccc(Cl)cc1S(=O)(=O)NCc1cccnc1,0,0.20028433,14214 -3377,CC(C)Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,1,0.68358314,1244 -3383,CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.42801544,5015 -3387,Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.366329,6631 -3417,O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1,0,0.14849001,17853 -3420,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)n1,0,0.13769557,18625 -3428,COc1cc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2cc1OC,0,0.29476202,9174 -3454,CCOc1cc(S(=O)(=O)NCc2ccccc2)c(OCC)cc1-n1cnnn1,0,0.29780146,9065 -3467,O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1)N1CCCC1,0,0.4454084,4652 -3475,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1Cl,0,0.1347101,18817 -3490,CCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.18891369,15018 -3497,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.432812,4911 -3519,CCCCOc1ccc(S(=O)(=O)NC(=O)NCc2ccc(OCCC)cc2)cc1,0,0.27759242,9913 -3522,Oc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccco2)C1,0,0.84145534,220 -3556,Cc1cc(=O)n2[nH]cc(C(=O)O)c2n1,0,0.07254761,22696 -3569,Cc1ccc(O)c(CNn2cnnc2)c1,0,0.14254844,18309 -3604,Cc1nc2c(C#N)c[nH]n2c(=O)c1Cc1ccccc1,0,0.48159242,3933 -3610,CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1,1,0.13161716,19046 -3633,Cc1ccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1,0,0.75392133,694 -3635,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.12907901,19253 -3642,CCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.23127298,12395 -3644,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.35262308,7077 -3655,Cc1ccc2nc(C(=O)O)c(C(=O)O)nc2c1,0,0.20776431,13717 -3659,CCN1CCN(S(=O)(=O)c2cc(OC)c(Cl)cc2OC)CC1,0,0.17898189,15712 -3666,O=C(O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.07135628,22745 -3682,COc1ccccc1-n1c(-c2ccc(NS(C)(=O)=O)cc2)n[nH]c1=S,0,0.41504216,5311 -3684,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC,0,0.074751504,22601 -3686,CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(O)cc12,0,0.33711535,7604 -3697,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1,0,0.40593287,5523 -3707,COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.11541784,20260 -3709,Cc1cc(=O)n2[nH]c(-c3ccco3)nc2n1,0,0.17183654,16245 -3716,Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1,0,0.24029538,11888 -3728,CN(C)S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.13327102,18930 -3750,CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,0,0.17876463,15727 -3751,CCc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)s1,0,0.18611208,15214 -3764,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.17510828,15984 -3771,COc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1,0,0.0636419,23012 -3803,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1,0,0.17219374,16213 -3812,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1,0,0.07246284,22704 -3814,NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.21285753,13408 -3820,CCN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18972452,14962 -3822,CC1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.10945358,20676 -3830,COc1cccc(-c2cc(C(=O)O)no2)c1,0,0.13170183,19043 -3839,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(CC)CC2)cc1,0,0.10074472,21209 -3842,Cc1c(C(=O)OC(C)C)sc2nc[nH]c(=O)c12,0,0.37155777,6476 -3844,COc1ccc(CCNc2nnc(C)c(=O)[nH]2)cc1OC,0,0.20481908,13933 -3876,O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(n2cnc3ccccc32)CC1,0,0.22594325,12688 -3877,COc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc(C)c1,0,0.29355085,9233 -3907,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.04555102,23396 -3921,CCOc1cc(Cl)c(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.36765853,6597 -3934,Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1,0,0.252917,11157 -3939,Cc1ccc(=O)n(CC(=O)O)c1,0,0.1388431,18534 -3977,COc1ccccc1C(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,1,0.18503863,15289 -3994,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.45639235,4430 -4018,CC(C)(C)c1cc(C(=O)O)n[nH]1,0,0.07310573,22671 -4031,COc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.13224512,19001 -4074,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1,0,0.08296674,22212 -4087,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c(=O)c1C,0,0.10751073,20795 -4099,O=c1cc(-c2ccccc2)[nH][nH]1,0,0.22363472,12817 -4106,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,0,0.036859527,23486 -4125,CNCC(O)COc1ccccc1,0,0.22012033,13021 -4143,CCOC(=O)c1ccc(NC(=O)CCOc2ccc(C)cc2)cc1,0,0.20231621,14097 -4149,COC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.13823867,18587 -4164,CCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N,0,0.6070583,2039 -4175,Fc1cccc(F)c1CSc1nc2ccccc2[nH]1,0,0.3769091,6335 -4190,COc1ccc(-c2cc(=O)[nH][nH]2)cc1,0,0.25064707,11284 -4218,CC(=O)Nc1ccc2[nH]c(C)cc(=O)c2c1,0,0.27352938,10131 -4262,CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.18632394,15198 -4269,c1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.783223,510 -4301,CCOc1ccc(C(O)c2nccn2C)cc1,0,0.22024433,13013 -4326,Cc1cccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)c1,0,0.44662386,4630 -4344,Cc1nc(N(C)Cc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.6381429,1658 -4348,CC(C)c1nc2ccccn2c1NC1CCCCC1,0,0.55284953,2772 -4351,COC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C,0,0.10206795,21114 -4354,CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1,0,0.4225451,5141 -4356,COc1ccc(OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1,0,0.70760953,1046 -4362,CCOC(=O)C1NC(=O)CC1c1ccccc1,0,0.14040472,18442 -4372,CCc1c(C)nc2ncnn2c1NCCc1ccccc1,0,0.29114893,9339 -4412,COc1ccc(-c2csc(Nc3cccnc3)n2)cc1OC,0,0.5597446,2689 -4418,CCOc1ccc(C(C)(O)CN2CCOCC2)cc1,0,0.232711,12294 -4430,CCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.10814535,20752 -4436,CN1CCCC(C(=O)c2ccccc2)C1,0,0.19966485,14261 -4444,COc1ccc(Cl)cc1C(=O)NCC#N,0,0.20028345,14215 -4461,CCOc1ccc(NCCC#N)cc1,0,0.24702293,11502 -4478,OCCNc1nc2ccccc2[nH]1,0,0.38224223,6170 -4480,O=C(NCC1CCCO1)c1ccccc1,0,0.12398786,19630 -4533,COc1ccc(C(C)=O)cc1CN(C)C,0,0.21697699,13186 -4540,CCCNC(=O)c1ccc(OC)cc1OC,0,0.19921996,14303 -4577,FC(F)(F)c1ccc2nnc(-c3c(Cl)cccc3Cl)n2c1,0,0.41410527,5332 -4588,C=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1,0,0.27613103,9989 -4620,Nc1cc(N)nc(SCC(=O)c2ccccc2)n1,0,0.3063935,8749 -4621,COc1cccc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.10958689,20669 -4633,Cc1cccc(NCCNc2cccc(C)c2)c1,0,0.41360354,5345 -4652,COc1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.26660857,10468 -4654,COc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC,0,0.48134592,3938 -4655,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1,0,0.08788976,21962 -4663,CCOC(=O)c1cnc(SCCc2ccccc2)nc1N,0,0.32181945,8115 -4672,CCN(CC)C(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.348106,7217 -4743,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.43342468,4898 -4747,CCN(CC)CCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.5618251,2658 -4759,COCCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O,0,0.1892865,14988 -4769,C=CCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.7298408,859 -4770,S=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1,0,0.43457144,4874 -4779,OC(COc1ccccc1)CN1CCOCC1,0,0.16671382,16581 -4785,Cc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.3856101,6076 -4806,COc1ccccc1CNCc1ccc(OC)c(OC)c1OC,0,0.4561961,4436 -4822,O=C1C2CC=CCC2C(=O)N1Cc1ccccc1,0,0.25742507,10940 -4850,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O,0,0.52259207,3231 -4875,CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1,0,0.69958705,1110 -4885,NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1,0,0.5050207,3489 -4898,Cc1cc(NC(=O)c2ccco2)no1,0,0.1677977,16512 -4906,Cc1cccc(C)c1NC(=O)C1C2C=CC(C2)C1C(=O)NCc1ccccn1,0,0.12518594,19557 -4910,N#C/C(=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(N)=O,0,0.36867824,6563 -4918,CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.49047145,3745 -4923,Cc1ccc(C(=O)Oc2csc(=S)n2C(=O)c2ccc(C)cc2)cc1,0,0.5637035,2638 -4931,CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C,0,0.58272856,2391 -4943,O=C1CC(C2CCCO2)C(=O)N1c1ccccc1,0,0.13776137,18620 -5006,Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cccnc2)cc1,0,0.27011058,10297 -5010,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,1,0.27339953,10141 -5020,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccccc1,0,0.084829666,22113 -5025,CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.42103446,5177 -5026,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.07405827,22627 -5032,CCOC(=O)COn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.20466198,13944 -5055,CC(C)Cc1ccc(C(C)C(=O)Nc2nccs2)cc1,0,0.21422355,13326 -5063,CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)C,0,0.09019514,21843 -5064,COC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.14127652,18388 -5091,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cnccn1,0,0.17635219,15898 -5115,COc1ccc(OCC(O)Cn2ccnc2C)cc1,0,0.17822374,15768 -5152,COc1ccc(OC)c(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)c1,0,0.35111976,7130 -5164,COc1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.2672225,10429 -5175,COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1,0,0.84432036,205 -5191,CCN(CC)c1ccc2cc(C(N)=O)c(=O)oc2c1,0,0.50968343,3424 -5199,Cc1cccc(N2C(=O)CS/C2=N\NC(=O)c2ccc(Br)cc2)c1C,0,0.34203136,7431 -5225,O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1,0,0.18496613,15295 -5244,O=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.104612574,20963 -5295,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.5904287,2274 -5303,C1CCN(Cc2nnnn2C2CCCC2)CC1,0,0.08925212,21888 -5305,CCCN1CC(C)C(OC(C)=O)(c2ccccc2)CC1C,0,0.23349093,12245 -5319,CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.3924299,5883 -5329,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccc(F)cc3)CC2)cc1,0,0.11289451,20425 -5356,CCOC(=O)C1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.1445103,18169 -5363,Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1,0,0.7972537,430 -5367,Cc1c(NC2=NC(C)(C)Cc3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.322803,8073 -5386,O=C(NCCc1ccccc1)c1ccco1,0,0.22098178,12973 -5450,COc1ccc(CC(=O)N2CCOCC2)cc1,0,0.06945306,22823 -5474,CCOC(=O)C1CSC(CC(=O)Nc2ccc(OCC)cc2)C(=O)N1,0,0.09904315,21331 -5503,Cc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,0,0.17256573,16171 -5514,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N,0,0.31623125,8334 -5538,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(CC)cc1,0,0.6485728,1562 -5546,NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08580138,22059 -5566,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCO,0,0.12306752,19713 -5567,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1,0,0.1502001,17753 -5585,COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C,0,0.5469573,2856 -5588,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C,0,0.24051955,11878 -5595,COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1,0,0.50604546,3477 -5611,COc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.14647123,18008 -5613,CC(C)CCn1c(C(C)O)nc2ccccc21,0,0.24521571,11607 -5619,c1ccc(NCc2cccnc2)cc1,0,0.22755195,12598 -5626,COc1ccccc1NC(=O)CCN1CC(C)OC(C)C1,0,0.17223403,16207 -5634,CN(Cc1ccccc1)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1,0,0.64227605,1616 -5658,COc1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1,0,0.25325647,11134 -5695,CCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.2026448,14084 -5696,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,0,0.12236651,19763 -5700,COc1ccccc1NC(=O)c1cc2ccccc2o1,0,0.37479228,6392 -5720,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCc1ccc(Cl)cc1,0,0.26795325,10397 -5748,CC(C)CC(=O)N1CCN(CC2CC=CCC2)CC1,0,0.17229229,16201 -5750,O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1,0,0.33765447,7584 -5754,CC(C)CC(O)(CC(C)C)C(=O)NNc1ccccc1,0,0.33918408,7538 -5759,CC1=C(C(=O)OC(C)C)C(c2ccc(C)o2)NC(=O)N1,0,0.27144843,10238 -5760,CCC(C)N1CCN(C(=O)c2cccs2)CC1,0,0.16351698,16795 -5769,COc1ccc(OCC(=O)N2CCN(C(C)C)CC2)cc1,0,0.12391662,19636 -5774,CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.21127479,13508 -5792,COc1cc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc(OC)c1OC,0,0.47325265,4080 -5805,Cn1nnnc1SCC(=O)NCc1ccccc1,0,0.10965797,20659 -5817,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,0,0.19152261,14832 -5824,Cc1cc(C)n(C(=O)CNc2ccc(C)c(C)c2)n1,0,0.16209066,16904 -5849,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)C)cc2)s1,0,0.11978674,19942 -5871,CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C,0,0.1655371,16672 -5890,COc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1,0,0.18817185,15061 -5932,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1,0,0.41148037,5404 -5940,CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(C)OC1,0,0.258017,10910 -5951,Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.38360816,6130 -6001,CCCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.14301303,18272 -6083,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccco2)NC(=O)N1,0,0.30901536,8638 -6093,CCc1c(C)nc2ncnn2c1Nc1ccc(C)c(C)c1,0,0.5673453,2575 -6109,C=CCOc1ccc(CNc2nccs2)cc1OC,0,0.23913588,11940 -6110,COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1,0,0.6671995,1386 -6121,CCCn1nnc(NC(=O)c2cccc(Cl)c2)n1,0,0.23159191,12377 -6127,COc1c(C)cccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.42156538,5163 -6135,COCCn1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1,0,0.3812356,6201 -6141,COc1ccc(-c2ncc3ccccn23)cc1OC,0,0.4287604,4997 -6148,O=C(Nc1ccccc1)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.23033841,12456 -6166,Cc1cc(C)c(C)c(OCC(=O)N2CCOCC2)c1,0,0.07679069,22522 -6170,CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)Nc2ccc(F)cc2F)CC1,0,0.1778312,15792 -6203,COc1ccc(CC(=O)Nc2cc(C)on2)cc1OC,0,0.14912853,17821 -6208,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.3872009,6030 -6230,CC(C)c1nnc(NC(=O)c2cccnc2)s1,0,0.12369977,19657 -6237,Cc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.1501298,17764 -6251,Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1,0,0.7611538,649 -6258,CCn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.90196604,54 -6275,Cc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.10469952,20958 -6295,O=C(NCCO)c1nc2ccccc2s1,0,0.22849423,12549 -6308,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1,0,0.13398752,18871 -6321,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.21865003,13102 -6324,COc1ccc(Nc2ncnc3ccccc23)cc1,0,0.49348363,3693 -6325,COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)cc(C(=O)OC)c1,0,0.14127098,18389 -6333,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2)n(C)c1=O,0,0.10771001,20782 -6358,CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.6472768,1575 -6394,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1,0,0.48715883,3811 -6405,COc1ccccc1C(CC(N)=O)c1ccco1,0,0.2124952,13423 -6421,CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=O)N1,0,0.20880094,13667 -6429,Cc1cc(NC(=O)c2ccccc2Cl)no1,0,0.20565619,13873 -6444,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1,0,0.06617852,22945 -6453,COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.2590459,10867 -6459,CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1,0,0.25126746,11255 -6502,Cc1cccc2c1N(CCCOc1ccccc1)C(=O)C2=O,0,0.539891,2959 -6520,COc1ccc(/C=C/c2ccncc2)cc1OC,0,0.640398,1634 -6522,Cc1ccc(NC(=O)CCN2C(=O)CSC2=O)cc1,0,0.0852202,22087 -6551,CN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1,0,0.25854564,10888 -6569,Cc1cnc(NC(=O)CN2CCN(c3ccccc3F)CC2)s1,0,0.2653008,10538 -6574,Nc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.4454573,4650 -6583,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.08064101,22321 -6585,CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1,0,0.40495628,5551 -6592,CCC(C)(C)n1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.22486913,12747 -6600,O=S1(=O)CC(O)C(Nc2ccc(Cl)cc2)C1,0,0.2559763,11006 -6620,CCN=C1SC(CC(=O)NC(C)C)C(=O)N1CC,0,0.09850823,21366 -6630,CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)ccc2OC)nc1N,0,0.27209717,10207 -6636,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.12529965,19545 -6639,Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)cc1,0,0.6246307,1808 -6654,Cc1cccc(OCC(=O)OC2CCN(C)CC2)c1,0,0.18889432,15021 -6661,N#CCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.42560714,5070 -6679,CN(CCOC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C,0,0.23882712,11966 -6720,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)no1,0,0.1024256,21091 -6724,CNC(=O)c1ccc(OC2CSC2)cc1,0,0.19106585,14870 -6740,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccccc3F)CC2)cc1,0,0.27537975,10027 -6751,Cc1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.3943181,5839 -6779,C=CCOc1ccc(CNn2nnnc2N)cc1,0,0.14990462,17778 -6801,CCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.10836315,20741 -6814,CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.60468894,2073 -6818,COc1ccc(OC)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1,0,0.5414564,2936 -6820,Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.11672121,20156 -6823,CSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.16760644,16529 -6827,Cc1cc(C)n2ncc(C(=O)NCCc3ccccc3)c2n1,0,0.22481185,12752 -6846,O=C(NCCc1ccccc1)c1cccnc1,0,0.17573646,15936 -6851,CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.2632582,10640 -6871,O=C(CCC(=O)c1ccccc1)Nc1cccnc1,0,0.18538193,15261 -6872,CCNc1nc(NC(C)(C)C)nc(N2CCCC2)n1,0,0.4612824,4333 -6881,CC(C)C(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.18155353,15514 -6916,COCCn1nnnc1C(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.20361213,14017 -6933,CCOc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1,0,0.49311748,3703 -6957,OC(COc1ccc2ccccc2c1)Cn1cncn1,0,0.26940104,10332 -6985,CCCCc1nc2ccccc2c(NC(=O)CNC(C)(C)C)c1CCC,0,0.4902166,3754 -6986,Cc1nc(SCC(O)CO)c([N+](=O)[O-])[nH]1,0,0.22255793,12886 -7000,Cc1sc2ncnc(Nc3ccccc3)c2c1C,0,0.5996564,2138 -7001,O=C(c1ccccc1)n1nnc2ccccc21,0,0.13854535,18561 -7015,COCCCNC(=O)c1cccs1,0,0.17986538,15643 -7019,O=C1CSC(=Nc2ccccc2)N1,0,0.23685098,12074 -7029,COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OC,0,0.07193153,22727 -7033,COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.12693055,19426 -7036,O=C(CCc1ccccc1)NCc1cccnc1,0,0.1441268,18194 -7038,COCCSc1ccccc1C(=O)Nc1cccnc1,0,0.21639447,13222 -7042,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1C)c1ccccc1,0,0.12734498,19395 -7043,COCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.36236045,6750 -7076,Cc1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1,0,0.5398551,2960 -7115,COc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccco1,0,0.46530992,4247 -7132,CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccco1,0,0.20606071,13846 -7138,N#CC1C(C#N)N2CCCN2C1c1ccc(Cl)cc1,0,0.5348994,3036 -7157,Cn1c(-c2ccccc2)cnc1N,0,0.27518806,10039 -7158,CCOC(=O)c1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.13752589,18639 -7178,O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)C1CCCO1,0,0.45687172,4425 -7191,FC(F)(F)c1cc(-c2ccccc2)nc(N2CCOCC2)n1,0,0.48873976,3780 -7199,O=C(c1cccc(F)c1)N1CCC(O)(c2cccnc2)CC1,0,0.14719081,17950 -7202,COCCn1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1,0,0.15701632,17291 -7204,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1,0,0.05696993,23195 -7209,O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)NC1CCCCC1,0,0.2886784,9432 -7246,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,0,0.07097043,22762 -7264,CCCc1cc(=O)[nH]c(SCc2cccnc2)n1,0,0.14728852,17939 -7273,O=c1ccc(Cl)cn1Cc1ccccc1F,0,0.26562926,10522 -7291,CN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1,1,0.8211983,311 -7295,Cc1nn(C)c(C)c1CN(C)C(=O)CCCC(=O)O,0,0.07541586,22582 -7298,CCN(CC)c1ccc(C=Nc2ccccc2)c(O)c1,0,0.7320566,835 -7305,Cc1cc(C)cc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.07195261,22724 -7317,CNCC/C=C1/c2ccccc2CSc2ccccc21,0,0.6830226,1255 -7335,Cc1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1,0,0.19479758,14599 -7353,CNC(=O)CCSc1ccc(C)cc1,0,0.23150802,12381 -7365,CCCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.07091513,22765 -7367,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.27189857,10217 -7369,O=C(CO/N=C/c1ccccc1O)NNC(=O)c1ccccc1Cl,0,0.3053978,8784 -7372,CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O,0,0.537571,2986 -7383,CCOc1cc(C(N)=O)cc(Br)c1OC,0,0.2841587,9619 -7387,CCCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.23177563,12366 -7390,Clc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.4816146,3931 -7410,Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.18048182,15598 -7437,Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccncc2)cc1,0,0.09660094,21479 -7438,Cc1ccccc1C(=O)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.28137594,9743 -7444,CCN(CC)S(=O)(=O)c1cc(F)ccc1OC,0,0.20579602,13865 -7464,COc1cc(Cl)c(C)cc1NC(=O)CSCC#N,0,0.27595925,9997 -7468,CCCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.30810705,8678 -7482,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1,0,0.4046057,5558 -7493,CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1,0,0.52192545,3245 -7503,Cc1cc(C(=O)NNC(=S)NCc2ccco2)n(C)n1,0,0.1251941,19556 -7562,CCOC(=O)c1sc2cccc(Cl)c2c1N,0,0.5902048,2278 -7563,O=c1cc(-c2ccccc2F)oc2ccccc12,0,0.6071653,2034 -7575,O=c1cc(C(F)(F)F)oc2c1ccc1ccccc12,0,0.6695614,1364 -7577,CC(C)CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.12715921,19412 -7579,CCN(CC)Cc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12,0,0.6702417,1356 -7610,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1NCc1ccccc1,0,0.42566818,5069 -7615,N#CCSc1nnc(CNc2ccc(F)cc2)o1,0,0.20056595,14197 -7616,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc2c(c1)OCCO2,0,0.42475462,5089 -7635,CC(C)C(=O)Nc1nc(-c2ccccc2)ns1,0,0.29444012,9191 -7636,Cc1ccc(-n2nc(C(=O)c3ccccc3)n3c(=O)c(Cc4ccccc4)nnc23)cc1,0,0.60290146,2102 -7649,CCOc1cc(CO)cc(Br)c1OCC(=O)O,0,0.30040774,8970 -7666,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.20726267,13752 -7675,COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COc1ccccc1[N+](=O)[O-],0,0.70640105,1057 -7676,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.36613172,6638 -7693,Brc1nnc2n1-c1ccccc1Sc1ccccc1-2,0,0.3963023,5784 -7704,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1,0,0.16374046,16775 -7705,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1,0,0.29980743,8996 -7706,CCC(=O)c1coc2ccc(O)cc12,0,0.34470782,7324 -7718,Cc1ccc(C)c(N(Cc2ccccc2F)S(C)(=O)=O)c1,0,0.3136594,8439 -7726,O=c1[nH]nc(Cc2ccc(Cl)cc2)c2ccccc12,0,0.65200764,1539 -7761,COc1ccc(Br)cc1S(=O)(=O)N1CCCC1,0,0.209915,13582 -7764,CCN(CC)c1cc(C)c2ccccc2n1,0,0.43931004,4772 -7779,CC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.16330214,16813 -7813,CCCC(=O)N(CCN(C(=O)CCC)c1ccccc1)c1ccccc1,0,0.32928342,7848 -7816,COc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1,0,0.53260964,3078 -7817,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1,0,0.3450469,7315 -7843,CCOC(=O)C(Sc1nnc(-c2ccncc2)o1)C(C)=O,0,0.1406952,18428 -7858,CC1CC1C(=O)NCCc1ccc(Cl)cc1,0,0.20147766,14146 -7869,Cc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br,0,0.23175982,12368 -7879,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1F,0,0.2724719,10193 -7883,Cn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1,0,0.226871,12632 -7885,COc1cc(OC)c(OC)cc1NC(=O)CC1COc2ccccc2O1,0,0.35081282,7135 -7893,CC(/C=C/c1ccccc1)=N/NC(=O)c1cnccn1,0,0.6012607,2120 -7900,CC(C)(C)c1cc(NC(=O)CCSc2nnc3ccccn23)cc(C(C)(C)C)c1,0,0.33019605,7823 -7926,CC/C(=N/Nc1ccccc1Cl)c1cnnc(-c2ccccc2)n1,0,0.5276766,3157 -7930,CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.592141,2249 -7954,CCCCCCCCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.30226785,8901 -7958,CC/C(=N/Nc1ccccc1)c1cnnc(-c2ccccc2)n1,0,0.4586728,4393 -7963,CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.42940286,4980 -7965,Cc1cc(C)c2c(C)c(C(=O)NCc3ccncc3)oc2c1,0,0.31552845,8361 -7985,N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1,1,0.8417042,218 -7997,CCSc1nc2ccccc2n1Cc1ccccc1F,0,0.42757833,5022 -8042,COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1,0,0.31887946,8223 -8056,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.4939926,3688 -8073,CS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.18533447,15263 -8097,CCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.17461868,16023 -8135,N#Cc1cc2c(nc1SCc1ccccc1)CCC2,0,0.5387453,2975 -8136,Cc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1,0,0.59850675,2151 -8149,CN(CC(=O)Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.098126195,21388 -8164,COCCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C,0,0.14294168,18277 -8172,O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.15027703,17745 -8173,Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C,0,0.2357152,12138 -8214,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1,0,0.381778,6182 -8215,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1,0,0.17935643,15683 -8221,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.114457496,20320 -8235,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccccc4)cc23)cc1,1,0.9048833,48 -8274,O=c1cc(-c2ccccc2Cl)oc2cccc(O)c12,0,0.70798,1042 -8278,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1,0,0.17599274,15920 -8299,Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1,0,0.66113836,1447 -8338,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)C(C)C)CC2)cc1,0,0.15512298,17420 -8362,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.11269367,20441 -8373,O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2C(F)(F)F)o1,1,0.74149483,769 -8378,COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.2724725,10192 -8380,CNc1ccccc1C(=O)OCC(=O)c1ccccc1,0,0.20100112,14173 -8390,Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C)cc1,0,0.24055977,11870 -8391,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](O)C2=O,0,0.57750785,2448 -8397,C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.17763247,15801 -8405,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.1886615,15036 -8419,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.12171925,19817 -8421,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1,0,0.13635863,18722 -8427,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.131163,19079 -8437,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.16185543,16921 -8454,CNc1ccccc1C(=O)OCC(C)=O,0,0.14401692,18197 -8489,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CCC1=O,0,0.19475256,14604 -8492,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.11161861,20517 -8512,CC(C)CC(CO)N1CCN(C(=O)c2ccccc2)CCC1=O,0,0.13028242,19165 -8549,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2)n1,0,0.58770555,2315 -8555,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)S1,0,0.31750166,8279 -8564,COc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.2890299,9416 -8568,O=c1cc2c(nn1Cc1ccccc1Cl)-c1ccccc1CC2,0,0.5801666,2417 -8597,CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.46530554,4248 -8609,O=C1c2ccsc2SCCN1Cc1ccccc1Cl,0,0.33644506,7628 -8617,CNC(=O)c1ccc(-c2ccc(F)cc2)s1,0,0.4109316,5424 -8625,CNC(=O)c1sccc1-n1cccc1,0,0.20673658,13787 -8642,CN(C)c1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)o1,0,0.59807837,2160 -8655,CC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1,0,0.06387007,23006 -8660,COc1ccc(CCNC(=O)c2cc(CC(C)C)on2)cc1OC,0,0.2734829,10136 -8669,C=CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S,0,0.6150119,1918 -8708,Cc1cc(C(F)(F)F)n2ncc(-c3ccc(F)cc3)c2n1,0,0.47318584,4081 -8732,CCCSc1nc(C)c(C(C)=O)cc1C#N,0,0.4027457,5614 -8764,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1,0,0.3578602,6925 -8777,CCC(C)S(=O)(=O)c1snnc1C,0,0.16491643,16708 -8791,CC(C)SC1=NC(C)(C)C=C(/C=C/c2c(Cl)cccc2Cl)N1,1,0.8854319,86 -8801,Cc1ccc(NC(=O)COc2ccccc2CNC(C)(C)CC(C)(C)C)cc1,0,0.42578402,5066 -8803,CCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1OC,1,0.32291067,8069 -8822,COc1ccc(N2CCN(CCNC(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.24667113,11523 -8826,CN1C(=O)N(C)C2(c3ccccc3)N(C(C)(C)C)C(=O)NC12c1ccccc1,0,0.4122848,5382 -8841,COc1ccc2cnn(-c3ccc(C)cc3)c(=O)c2c1OC,0,0.42302608,5125 -8888,NNC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.33776695,7581 -8902,CC(=O)COc1ncn(-c2ccccc2)n1,0,0.1173472,20112 -8911,Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1,1,0.7405924,777 -8913,Cc1nnsc1C(=O)NNS(=O)(=O)c1ccccc1,0,0.13309565,18938 -8916,O=C(O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.19492108,14591 -8919,COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl,0,0.63826966,1655 -8921,CC(C)NC(=O)c1ccc(CNC(=O)OCC(F)(F)F)cc1,0,0.18765533,15095 -8935,CCCCC(O)CN1CCC(c2ccccc2)CC1,0,0.22836131,12558 -8970,Cc1ccc2c(c1)C1(OCCO1)C(=O)N2,0,0.22877784,12532 -8972,CN(C)/C=C(\C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1,0,0.8321213,258 -8978,CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.39195076,5896 -8986,CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1,1,0.47741562,4019 -8999,C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Br)cc1,0,0.37880284,6266 -9004,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/O,0,0.42162895,5162 -9008,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cnccn1,0,0.59954596,2141 -9027,CN1CCN(c2ccc(C=O)cc2)CC1,0,0.26452962,10578 -9043,Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.30711123,8711 -9060,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.18324482,15398 -9108,Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,0,0.2527762,11171 -9117,COC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(Cl)cc21,0,0.34408063,7350 -9122,CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCC1,0,0.07164223,22736 -9132,Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1,0,0.5127993,3365 -9136,CN1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1,0,0.6081324,2017 -9147,COc1ccc(C2=Nc3cc(C)ccc3OC2)cc1,0,0.65019816,1552 -9166,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1,0,0.34004295,7502 -9183,Cc1occc1C(=O)NCCc1ccc(Cl)cc1,0,0.30233034,8899 -9199,Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1,0,0.31838968,8243 -9203,O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1,1,0.31142646,8525 -9212,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O,0,0.7447869,746 -9214,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2cccc(C(F)(F)F)c2)c1S(C)(=O)=O,0,0.75971586,656 -9221,Cc1cccc(-c2noc(CCC(=O)NCC3CCCO3)n2)c1,0,0.106444255,20855 -9222,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1,0,0.23560822,12145 -9269,Cc1nnsc1NC(=O)OCC(C)(C)C,0,0.20214112,14111 -9270,Cc1nc(N2CCOCC2)c(C#N)c(C)c1Br,0,0.44110972,4732 -9288,Cc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,0,0.25557947,11023 -9297,Brc1cc(Br)c2nc(-c3cccs3)ccc2c1,0,0.89094454,76 -9323,CCCCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O,0,0.24915339,11378 -9343,Cc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1,0,0.6542569,1511 -9353,CC(=O)c1c(C)nc2ccc(Cl)cn12,0,0.21741837,13157 -9358,COc1ccnc(N=CNOCc2cccc(Cl)c2Cl)c1C#N,0,0.7368674,800 -9366,COc1cccc2c1OCC1COc3c(c(=O)n(C)c(=O)n3C)C21,0,0.3055384,8778 -9385,CN1OC(CC(=O)O)N(c2ccc(Cl)cc2)C1=O,0,0.15583211,17369 -9407,O=C(Nc1ccc(F)cc1)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.8624051,153 -9440,CC(C)(C)NC(=O)CCC1COc2ccccc2O1,0,0.15508597,17424 -9453,CC(NC(=O)c1ccncc1)C(C)(C)C,0,0.1475416,17921 -9479,CCCc1nc2ccccc2n1CCc1ccccc1,0,0.4182516,5234 -9484,CCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,1,0.88114595,96 -9507,CCC(C)NS(=O)(=O)c1ccc(-c2csnn2)s1,0,0.1177742,20083 -9521,COCc1nc2ccccc2n1Cc1cccc(C)c1,0,0.4658581,4232 -9523,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,0,0.31361797,8441 -9529,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1,0,0.35003418,7155 -9558,CC(C)COC(=O)Nc1nnc(SCc2ccccc2F)s1,0,0.22592483,12689 -9559,Cc1cc(NCCCO)n2c(nc3ccccc32)c1C#N,0,0.70052004,1103 -9569,Cc1noc(C)c1C(=O)NCc1ccccc1,0,0.15722644,17275 -9578,CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,0,0.22251181,12892 -9603,CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.095796674,21533 -9614,CNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.3573182,6937 -9620,COCCNC(=O)c1nn2cccnc2c1Cl,0,0.15004097,17771 -9629,COc1ccc2nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc(C)c2c1,0,0.2821445,9711 -9653,C/C(CC1(O)C(=O)Nc2ccccc21)=N\O,0,0.22261564,12880 -9702,C=C1c2cc(C)ccc2NC(=O)N1c1ccccc1,0,0.62283033,1831 -9710,CCOC(=O)/C(C#N)=C/C1=C(N2CCCC2)CC(C)(CC)OC1,0,0.2422738,11765 -9724,O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1,0,0.3267333,7935 -9736,CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.34121943,7458 -9781,COCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.4025157,5623 -9788,CC(=O)Nc1ccc(Oc2ncccn2)c(Cl)c1,0,0.22592223,12691 -9791,COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)(=O)C2,0,0.24195391,11783 -9795,Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1OC(=S)N(C)C,0,0.52549934,3184 -9797,COCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.4285834,5000 -9803,CC(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.11481955,20292 -9804,Clc1ccccc1CSC1=NCCCN1,0,0.3234041,8052 -9812,COc1ccccc1OCc1ccc(C(=O)NCC2CCCO2)o1,0,0.1304897,19144 -9844,N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1,0,0.8796426,99 -9850,CC1CC(C)CN(CC(=O)N2c3ccccc3CCc3ccccc32)C1,0,0.3959482,5793 -9909,COc1cccc(-n2nc(-c3ccnn3-c3ccc(F)cc3)c(=O)n(C)c2=O)c1,0,0.23994693,11903 -9935,CC(C)c1cc(Br)ccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.40092,5666 -9948,COc1ccccc1NC(=O)COc1ccc(Br)cc1CO,0,0.25693068,10958 -9949,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1N,0,0.24830873,11423 -9967,Cc1nc2nc(-c3ccco3)[nH]n2c(=O)c1C,0,0.289553,9396 -9969,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)c1ccccc1,0,0.42340618,5117 -9983,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(C)C1=O,0,0.7945464,438 -9989,COc1ccc(-c2csc(N)n2)cc1,0,0.34097138,7472 -9994,O=C(Nc1cccnc1)c1ccccc1-c1nc(-c2ccccc2F)no1,0,0.39333114,5859 -10001,COc1ccccc1N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1,0,0.15233558,17604 -10005,CCCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.2831057,9662 -10044,CCOc1ccc(-n2c(C)nnc2SCC(=O)N(CC)CC)cc1,0,0.069584735,22819 -10054,COC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1,0,0.16539606,16680 -10055,CCc1cccc(NC(=O)COc2ccccc2)c1,0,0.28120422,9754 -10067,Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1,0,0.17440182,16035 -10069,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)cc1,0,0.12352028,19670 -10123,CC1CN(C(=O)c2ccccc2Sc2ccccc2C#N)CC(C)O1,0,0.23063935,12433 -10181,C=CCN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O,0,0.18622336,15208 -10185,O=C1CC(N(C(=O)c2ccco2)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.20307675,14060 -10196,CC1=CN2CC(O)CN=C2C=C1,0,0.23188365,12354 -10197,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCC1,0,0.1934816,14685 -10225,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N)ccc21,1,0.8268102,287 -10284,CCc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.28424132,9611 -10299,COc1cc(CNC(C)(C)CO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.50483114,3497 -10301,Cc1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1,0,0.2312392,12400 -10323,Cc1cc(C)cc(N(C(C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.14134598,18381 -10338,COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.1738038,16073 -10348,CCOc1ccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)cc1OCC,0,0.20354019,14025 -10361,O=S(=O)(c1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.30935252,8624 -10371,CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1,0,0.5618927,2656 -10381,CCSc1cnn(-c2ccccc2)c(=O)c1SCC,0,0.29407185,9208 -10388,CCOCCCNC(=O)c1ccc(Br)cc1,0,0.19817151,14358 -10399,C=CCn1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.11454264,20312 -10402,CCC(C)NC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1,0,0.14145993,18373 -10403,Cc1ccccc1C(=O)NC1CCS(=O)(=O)C1,0,0.10394117,21016 -10433,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.17668872,15880 -10436,CCOc1ccc(N(C(C)C(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.11168318,20512 -10438,CCOc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)ccc1O,0,0.9000905,57 -10444,CCOC(=O)c1cc2c(nc1N)CC(C)(CC)OC2,0,0.2349261,12181 -10452,O=C(NC1CCCCC1)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl,0,0.16105396,17000 -10454,COCC(=O)Nc1ccc(Br)cc1,0,0.21293676,13401 -10462,CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N,1,0.73414284,819 -10463,CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.19504645,14586 -10468,CCCCNc1cc(C)nc(N2CCOCC2)n1,0,0.23687832,12072 -10481,N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Cl,0,0.22756597,12597 -10497,CC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C,0,0.3010754,8944 -10504,COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1,0,0.60385805,2088 -10518,CCN(CC)S(=O)(=O)c1ccc(C)c(C)c1,0,0.24763805,11463 -10530,COC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.28132105,9749 -10533,CCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCC,0,0.39463836,5833 -10538,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1,0,0.44162056,4723 -10552,CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.31525558,8373 -10557,COc1ccc(OCCSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1,0,0.21988353,13043 -10576,CC(C)CCNC(=O)CCCOc1ccccc1,0,0.14873484,17840 -10580,CC(=O)OC(C)(C)C#CCN1CCCC1,0,0.1680886,16487 -10582,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.30650008,8739 -10599,CCC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.19504552,14587 -10601,CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1,0,0.4364224,4840 -10604,COc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1OC,0,0.08668568,22026 -10610,CC(C)Oc1ccc(NC(=O)CCC(=O)O)cc1,0,0.12379441,19645 -10613,Cc1cccc(NS(=O)(=O)c2cnc[nH]2)c1,0,0.21018836,13573 -10633,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.09008336,21847 -10674,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccsc1,0,0.27089068,10263 -10697,Fc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.496029,3647 -10706,CC(C)c1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)cc1,0,0.1676585,16523 -10722,CCOC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.28228903,9704 -10729,Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.46485677,4260 -10753,Cc1cccc(-c2noc(CSc3ccccc3)n2)c1,0,0.35337278,7052 -10755,CCCCC(=O)Nc1cc(NC(=O)CC)ccc1Cl,0,0.15957662,17115 -10770,COc1ccc2oc(=O)c(C(=O)n3ccc(C)n3)cc2c1,0,0.25169232,11234 -10787,C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.5834526,2378 -10788,Cc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C)n2)cc1,0,0.23382498,12231 -10790,Cc1cc(C)cc(C(=O)N2CC(C)OC(C)C2)c1,0,0.15250395,17595 -10807,Cc1sc(-c2ccncc2)nc1OC(=O)c1cc(Cl)cc(Cl)c1,0,0.8097811,367 -10816,Cc1ccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)cc1,0,0.6658012,1405 -10831,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(F)cc4)n3C)cs2)n1,0,0.55358523,2762 -10849,O=C(NCc1cccnc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.10016709,21245 -10893,Cc1ccc(C(C)C)c(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.31732365,8288 -10900,CCCC(C)NC(=O)c1cc(Cl)ccc1OC,0,0.23620184,12112 -10944,Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.68049175,1279 -10952,CCOC(=O)C1CCCN(C(=O)Cc2ccc(Cl)cc2)C1,0,0.12915105,19244 -10970,c1csc(CN2CCOCC2)c1,0,0.19882113,14335 -10974,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1F,0,0.19242017,14762 -10984,CCNS(=O)(=O)c1cc(OC)ccc1OC,0,0.16633174,16619 -10996,CC(=O)Nc1c(C)nn(C(C)=O)c1C,0,0.08096078,22302 -11001,CC(C)OC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.20716739,13761 -11003,CCCCCCCCS(=O)C1CCS(=O)(=O)C1,0,0.26214734,10706 -11007,COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.78287154,514 -11008,COCCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.2389513,11953 -11011,Cc1cccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)c1,0,0.29278976,9263 -11019,CCOP(=O)(Nc1cccc2ccccc12)OCC,0,0.26723644,10427 -11021,Cc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1,0,0.54783607,2839 -11027,CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1463172,18026 -11028,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.093773045,21652 -11058,CCOc1ccccc1CN1CCC(O)CC1,0,0.20216174,14109 -11073,CCOC(=O)CCCc1c[nH]c2ccccc12,0,0.2684431,10371 -11094,CC(C)NC(=O)C1CC(=O)N(C(C)c2ccccc2)C1,0,0.14122789,18394 -11098,Cc1ccc(NC(=O)CCn2cccc2)cc1,0,0.2122887,13441 -11105,CC(C)Cn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.42522112,5079 -11120,CC(C)CNC(=O)CSc1ccc(Cl)cc1,0,0.2912713,9331 -11129,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1C,0,0.7109023,1016 -11141,Cc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl,0,0.22697103,12625 -11153,COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=O,0,0.41437584,5326 -11180,CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.26448718,10581 -11216,O=c1c2ccccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccc1F,0,0.35280856,7066 -11249,COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.37898558,6257 -11252,CCN1CCN(C(=S)c2ccc(SC)cc2)CC1,0,0.31840694,8241 -11266,N/C(Cc1cccs1)=N\OC(=O)COc1ccccc1,0,0.20550615,13886 -11270,Cc1cc(Cl)cc(Cl)c1OCCOc1cccc2cccnc12,0,0.89666003,61 -11273,CC(=O)c1sc(N)c(C(=O)OC(C)C)c1C,0,0.266922,10452 -11285,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc([N+](=O)[O-])c1,0,0.7857283,492 -11288,CCOc1ccc2oc(=O)cc(C)c2c1,0,0.36590314,6648 -11293,CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1Cl,0,0.8274534,282 -11318,CCOC(=O)C1CCCN(Cc2ccccc2Cl)C1,0,0.18263383,15442 -11319,COc1ccc(CCNC(=O)c2cccnc2)cc1,1,0.17438588,16037 -11365,Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c(C)c1,0,0.5336871,3056 -11371,CCNc1nc(NC(C)C)nc(OCC)n1,0,0.27052957,10274 -11375,CCOc1ccc(NC(=O)N(CC(C)C)CC(C)C)cc1,0,0.19440748,14630 -11387,COc1cc(S(=O)(=O)NCc2cccnc2)ccc1F,0,0.20506352,13915 -11390,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccccc1,0,0.12268702,19743 -11391,COc1ccc(C2=NOC(C(=O)NCc3ccccn3)C2)cc1OC,0,0.70539385,1063 -11396,CC(NC(=O)C1CCCCC1)C(=O)NC1=NCCS1,0,0.10261583,21077 -11404,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCSCC1,0,0.2748915,10055 -11432,O=C(Nc1ccccn1)c1ccco1,0,0.17325024,16110 -11436,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.07246662,22703 -11456,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.52785397,3151 -11476,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C,0,0.17342976,16095 -11495,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12497627,19575 -11502,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1,0,0.12588935,19499 -11521,COc1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1,0,0.23911409,11942 -11525,Cc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1,0,0.36936387,6538 -11538,O=C1CSC(c2cccc(F)c2)N1c1ccc(O)cc1,0,0.3660631,6642 -11552,c1ccc2nc(N3CCOCC3)cnc2c1,0,0.20422088,13977 -11557,Cc1ccc2oc3nc(C)c(C(=O)O)cc3c(=O)c2c1,0,0.3550721,6996 -11573,Cc1ccc(N2C(=O)CSCC2=O)cc1,0,0.2079415,13708 -11585,COC(=O)c1cn(NC(=O)c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.3046705,8812 -11597,CCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.20177697,14127 -11602,CC(C)OC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08775539,21973 -11610,CCN(CC)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O,0,0.5749371,2480 -11619,CCN1c2cccc3cccc(c23)S1(=O)=O,0,0.31121975,8539 -11648,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1,0,0.46394303,4282 -11650,Cc1c(S(=O)(=O)N2CCOCC2)c(=O)n(C)c(=O)n1C,0,0.13161536,19047 -11698,CCOc1ccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1OCC,0,0.21760766,13147 -11701,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1,0,0.21395048,13339 -11703,Cc1ccc(-n2nc(C(=O)NCc3ccc(C)o3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.45603517,4439 -11715,COc1ccc2cc3cc(C(=O)N4CCN(c5ccccc5)CC4)oc3nc2c1,0,0.7477166,729 -11729,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1,0,0.28676987,9520 -11775,CCc1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.43256533,4917 -11776,COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1,1,0.7469778,734 -11783,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OCC,0,0.1576464,17237 -11787,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3cccc(Cl)c3)cc(=O)n12,0,0.44934168,4568 -11797,CCN(CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.33509767,7668 -11800,O=C(O)CSCC(=O)Nc1ccc(C(=O)O)cc1,0,0.07568117,22573 -11829,CSc1nc2ccccc2s1,0,0.31254956,8480 -11831,COCc1[nH][nH]c(=O)c1C=Nc1ccccc1,0,0.3196961,8194 -11854,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1,0,0.38687927,6036 -11855,COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1,0,0.352577,7079 -11858,CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC,0,0.19221011,14778 -11859,COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)c1,0,0.11414076,20347 -11867,COc1cc(NC(=O)c2cc(C(C)C)on2)c(OC)cc1Cl,0,0.5995461,2140 -11877,CCN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.17245853,16179 -11879,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.13089243,19104 -11882,O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2103977,13559 -11887,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.2863597,9539 -11891,Cc1cc(NC(=O)CSCc2nc(-c3cccc(F)c3)oc2C)no1,0,0.36389852,6701 -11901,CCCCN(CC)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2,0,0.24384995,11671 -11903,CCOC(=O)N1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1,0,0.17211254,16218 -11908,COc1ccccc1NC(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.4792885,3977 -11911,C=CCON1C(=O)c2ccccc2C1=O,0,0.25142038,11246 -11922,Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1,0,0.18042548,15601 -11925,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.30009925,8983 -11938,Cc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1,0,0.076912634,22513 -11943,COc1ccc(C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC,0,0.35398823,7030 -11974,COc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.38943928,5962 -11978,COc1ccc(C(=O)CC(c2ccccc2)C2CCCCC2=O)cc1,0,0.32703975,7924 -11987,Cc1cc(C)nc(NC(=O)COc2cc(Cl)cc(Cl)c2)n1,0,0.32468608,8012 -12008,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccc(F)c(Cl)c2)s1,0,0.5600348,2682 -12009,CCOc1ccc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.82138413,308 -12011,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)on1,0,0.23128803,12393 -12050,COc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.23286206,12283 -12054,COCCNC(=O)C(=O)Nc1cccc(Br)c1,0,0.15898357,17159 -12058,COc1ccc(S(=O)(=O)CCC(=O)NCCc2cccc(C)c2)cc1,0,0.12756258,19372 -12066,CC(C)CCNC(=O)c1ccc(CSCc2cccc(F)c2)o1,0,0.23755638,12039 -12076,COC(=O)CCN(C(=O)c1ccc(OC(C)=O)cc1)c1ccccn1,0,0.121184535,19861 -12085,Cc1csc2ncc(C(=O)N3c4ccccc4CC3C)c(=O)n12,0,0.37793148,6304 -12095,CCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OCC,0,0.10939068,20681 -12096,CCC(Cc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.17546993,15949 -12135,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)n1,0,0.2584854,10892 -12161,Cc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,0,0.09634368,21500 -12164,O=C1CSC(c2cccnc2)N1c1ccc(F)cc1,0,0.23902497,11947 -12199,CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1,0,0.13796894,18607 -12211,O=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1,0,0.15677065,17307 -12283,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1OC,0,0.29117823,9335 -12288,COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.43657073,4837 -12308,Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.12210805,19779 -12336,CCc1cccc(OCCCCN(CC)CC)c1,0,0.22536214,12728 -12346,COc1ccc(NC(=S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.7390631,788 -12369,O=C(CCCOc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.18201976,15486 -12380,CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC,0,0.11287738,20429 -12381,CCOC(=O)c1sc(NC(C)=O)nc1C,0,0.25324705,11136 -12397,CCC(Sc1ccccc1C(=O)O)C(=O)O,0,0.115202785,20270 -12417,Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1,0,0.462634,4305 -12434,CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C,0,0.43188462,4932 -12443,COc1ccccc1-c1noc(-c2cccs2)n1,0,0.32747748,7907 -12481,CC1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1,0,0.3369051,7612 -12486,CCOC(=O)c1ccc(N/C=C2\CCCCC2=O)cc1,0,0.33749303,7590 -12510,CCC(C)Cn1c(C(C)O)nc2ccccc21,0,0.2638671,10604 -12516,CCN(CC)C(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C,0,0.22908217,12519 -12537,CC1CC(C)CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1,0,0.3576389,6931 -12554,CC(C)n1c(-c2ccccc2F)n[nH]c1=S,0,0.26632366,10479 -12565,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1,0,0.13100149,19095 -12569,CCCS(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.09749019,21430 -12572,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)O)ccc23)cc1,0,0.45534244,4456 -12580,O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccco1,0,0.30109242,8943 -12583,CCc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.49108344,3739 -12609,CN(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.09368371,21658 -12621,C=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S,0,0.2364634,12097 -12625,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1,0,0.6575117,1475 -12631,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1,0,0.14426246,18187 -12648,COc1ccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)cc1OC,0,0.6527032,1527 -12651,CCCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.30174303,8921 -12653,Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.4674577,4197 -12655,COc1cc(S(=O)(=O)NC(C)C)ccc1Cl,0,0.28000185,9805 -12668,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(F)cc3)c2cc1C,0,0.3106834,8565 -12689,CCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.19451283,14623 -12696,CCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.29195172,9300 -12712,CCOc1cc2[nH]c(=S)n(C(C)C)c(=O)c2cc1OCC,0,0.4482092,4597 -12744,O=C(O)CCC(=O)NCc1ccc(C(=O)O)cc1,0,0.07947909,22386 -12746,COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.3640664,6697 -12751,COc1cc(C(=S)N2CCC(C)CC2)ccc1O,0,0.42895004,4992 -12758,Cc1ccc(NC(=S)NCc2cccs2)c(C)c1,0,0.25308293,11145 -12767,COc1cc(OC)c(C2=NOC(C(=O)NCCc3ccccc3)C2)cc1Cl,0,0.5219305,3244 -12777,O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,1,0.57801896,2438 -12779,CC(NC(=O)c1ccc(Br)s1)C1CCCO1,0,0.17361331,16082 -12784,COc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(OC)cc1Cl,0,0.15606442,17350 -12823,O=c1cc(O)n(-c2ccc(F)cc2)c(=S)[nH]1,0,0.27660778,9966 -12824,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,0,0.22900277,12523 -12837,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(OC)cc2)cc1,0,0.1910517,14871 -12840,CN(C)CCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.47065645,4135 -12844,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1,0,0.15229821,17607 -12848,CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.15566528,17386 -12851,CCCCOC(=O)Nc1ccccc1C(=O)OC,0,0.23135072,12390 -12855,CC(=O)c1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.48290652,3900 -12867,CCOC(=O)C1=C(N)Oc2ccccc2C12C(=O)N(CC(=O)OC)C(CC(=O)OC)=C2C(=O)OC,0,0.22716996,12617 -12904,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(=O)c1ccco1,0,0.43874192,4785 -12905,Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1,0,0.30737898,8704 -12935,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.25034127,11305 -12936,Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1,0,0.63410026,1708 -12944,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.24625184,11541 -12951,Nn1c(-c2ccccc2)nnc1-c1ccccc1,0,0.29745555,9080 -12991,CCOc1ccc2c(C)cc(=O)oc2c1OCC,0,0.37243354,6451 -13002,O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.23477197,12189 -13009,COc1ccc(C)cc1S(=O)(=O)NCCc1ccccc1,0,0.30640534,8746 -13016,COC(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.14474058,18155 -13024,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.24247374,11753 -13040,Cc1ccc(C=Nc2ccccc2C(N)=O)cc1,1,0.6573671,1477 -13041,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2,0,0.23046614,12447 -13045,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1,0,0.50622,3473 -13056,CCCNS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.0870403,22012 -13060,CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,0,0.229322,12507 -13062,CCOC(=O)N1CCN(Cc2c(F)cccc2F)CC1,0,0.09380305,21647 -13069,CCN(CC)CCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.29353088,9234 -13078,CCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.2943649,9194 -13084,CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O,0,0.12281911,19733 -13107,COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C,0,0.35804343,6919 -13119,CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.3702768,6519 -13133,CC(C)(C)C1CCC(OCC(O)CN2CCN(c3ccccc3)CC2)CC1,1,0.21080172,13538 -13148,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.2900734,9374 -13163,CCOC(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.46862224,4177 -13184,Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.12293044,19727 -13203,CP(=O)(Nc1ccccn1)Oc1ccc(Cl)cc1,0,0.25383735,11111 -13231,NC(=O)c1cc2ccccc2oc1=NCc1ccccc1,0,0.45052394,4547 -13240,CN(C)CCCOC(=O)c1ccccc1,0,0.19081317,14881 -13241,CSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.32966518,7839 -13255,CSc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.13895845,18529 -13265,Cc1cc(Cl)ccc1OCC(=O)NC1CCCC1,0,0.24529333,11602 -13266,CCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.24636668,11532 -13278,Cc1ccc(S(=O)(=O)NC(=NCC(=O)O)c2ccc(F)cc2)cc1,0,0.1835899,15379 -13283,Cc1nn(CC(O)c2ccccc2)c(C)c1Br,0,0.28067264,9778 -13311,COC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1,0,0.11816142,20061 -13340,COc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)cc1,0,0.44652766,4633 -13342,CC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1,0,0.28844976,9444 -13387,C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21,0,0.59974223,2136 -13414,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1,0,0.7126953,999 -13451,CN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1,0,0.16984949,16368 -13459,CCN1CCN(Cc2cc(Br)ccc2O)CC1,0,0.34986997,7159 -13470,COc1ccc(N2CCN(C(=N)/C(C(C)=O)=C(\C)O)CC2)cc1,0,0.101828575,21131 -13480,CCCCN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.09438251,21607 -13491,Cc1c(NC(=O)c2cc(CC(C)C)on2)c(=O)n(-c2ccccc2)n1C,0,0.13573621,18758 -13497,Cc1cc(NC(=O)c2cc(C(C)C)on2)nn1Cc1ccc(Cl)cc1,0,0.6263683,1788 -13506,Cc1ccc(CNc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.68314224,1252 -13511,CCCN(CCC)CCCNc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.18739448,15115 -13520,O=C1N(Cc2ccccc2F)c2ccccc2C12OCCCO2,0,0.30565077,8772 -13521,C=CCN1C(=O)CSc2ccc(C(=O)N3CCC(C)CC3)cc21,0,0.10091659,21197 -13536,CCOc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.25817353,10902 -13540,CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1,0,0.1717351,16253 -13559,Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2CC(=O)NCc1ccco1,0,0.28658396,9530 -13581,CCc1ccc(NC(=O)CCn2cccc2)cc1,0,0.25462633,11065 -13599,Cc1ccccc1C(=O)N1CCc2ccccc2C1,1,0.22113511,12966 -13639,Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.8387266,230 -13644,CCOC(=O)C1CCN(C(C(=O)NC2CCCC2)c2ccc(C)cc2)CC1,0,0.14439459,18177 -13659,Cc1ccc(NC(=O)Cn2cccc2)c(C)c1,0,0.16225967,16893 -13661,CCCNC(=O)CCn1c(-c2ccc(C)cc2)cc(C(=O)OCC)c1C,0,0.17706892,15845 -13664,CCOc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)on2)cc1,0,0.41579148,5292 -13700,CCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.22523932,12734 -13706,CC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1,0,0.07337205,22657 -13732,COC(=O)c1cccc(C(=O)Nc2ccc(F)cc2)n1,0,0.21837501,13108 -13767,CSc1nncn1/N=C/c1ccccc1F,0,0.28135723,9745 -13769,COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(F)cc1,0,0.36915433,6541 -13785,COc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc21,0,0.14651766,17999 -13793,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.15258895,17585 -13828,COc1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1OC,0,0.3324039,7747 -13835,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(C)cc2)cc1,0,0.12234364,19765 -13839,COc1ccc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.20444785,13959 -13845,COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1,0,0.19822644,14356 -13849,CCC(C)N1C(=O)CCC1C(=O)O,0,0.05877499,23152 -13866,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18174632,15500 -13879,CCOC(=O)N/N=C\c1ccc([N+](=O)[O-])o1,0,0.7562381,674 -13898,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc1,0,0.41357508,5346 -13904,Cc1ccc(Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1,0,0.2804173,9790 -13910,Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1,0,0.6663884,1396 -13915,Cc1ccc(C(=O)NC2CCCCC2)cc1,0,0.2293811,12504 -13921,COC(=O)CCCCC1SCC2NC(=O)NC21O,0,0.21862933,13104 -13925,COc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-],0,0.27446562,10078 -13936,Cc1ccc(N2C(=O)CC(Nc3ccccc3)C2=O)cc1,0,0.27999505,9806 -13961,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.09788572,21405 -14004,CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.60928327,1995 -14016,CC(=O)Nc1ccc(N2C(=O)CCC2=O)cc1C,0,0.09797891,21397 -14017,C=CCSc1nc(C)c2cc(C)cc(C)c2n1,0,0.6690506,1374 -14030,Cc1ccc(NC(=O)CSCC#N)cc1,0,0.21834134,13112 -14045,CCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1C,0,0.1954325,14562 -14072,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nnc(C)s2)c1,0,0.120714195,19884 -14073,COc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1,0,0.24135862,11814 -14099,CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1,0,0.36216652,6755 -14131,COc1ccc(C(=O)/C=C/Nc2ccccn2)cc1,0,0.55307543,2770 -14140,CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1,0,0.44635084,4638 -14150,C=CCSc1nnc2nc3[nH]c4c(C)cccc4c3nn12,0,0.39134526,5913 -14164,COc1cccc2sc(Nc3nnc(-c4ccc(F)cc4)o3)nc12,1,0.89847034,60 -14171,O=S(=O)(Nc1ccccc1)c1ccc(F)cc1,0,0.29430467,9197 -14192,COc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1,0,0.3643216,6689 -14200,COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)c(OC)c1,0,0.12574847,19504 -14204,CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.28527898,9579 -14210,O=C(CCc1ccccc1)Nc1c(F)cccc1F,0,0.16931374,16406 -14217,O=C(NC1CC1)c1cc(F)c(F)cc1Cl,0,0.1372495,18660 -14218,CSc1ccccc1C(=O)NC1CCCC1,0,0.15122329,17677 -14231,O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1,0,0.16691385,16568 -14240,Cc1cc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.24275723,11739 -14254,CCCCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.19061272,14895 -14258,COc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.40727037,5497 -14270,Cc1ccnc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c1,0,0.5557213,2737 -14282,COc1ccc(OCCn2cncn2)cc1,0,0.14907141,17823 -14283,CCC1(c2ccccc2)C(=O)N(C)C(=O)N(C)C1=O,0,0.1838772,15365 -14299,CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O,1,0.26659605,10469 -14325,COc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)cc1,0,0.19108509,14868 -14328,COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1,0,0.20075831,14188 -14339,Cc1cccc(C(=O)NCCc2csc(C)n2)c1,0,0.102356635,21093 -14367,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23440011,12206 -14369,Cc1ccc(O)c(C2=NCCNC(C(F)(F)F)=C2)c1,0,0.5604826,2677 -14381,CCN(CC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.25142464,11245 -14393,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(Cl)cc1,0,0.14648865,18004 -14401,Cc1ccc(-n2nc(C)c3c(C)cc(=O)[nH]c32)cc1,0,0.36082053,6821 -14447,O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1,0,0.58242786,2394 -14458,O=c1/c(=C/c2ccco2)sc2n1CN(c1ccccc1)CN=2,0,0.331997,7755 -14482,CCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12153857,19831 -14494,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,0,0.53217447,3086 -14519,Cc1ccc(C(=O)Nc2ccc(F)cc2F)o1,0,0.23244832,12313 -14531,Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1cccs1,0,0.26079962,10782 -14534,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1,0,0.16136317,16976 -14535,Nc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1,0,0.2276059,12593 -14537,COC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.2731329,10157 -14547,COC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,0,0.30484948,8807 -14557,CCc1cc2c(SCC(=O)c3ccc(Cl)s3)ncnc2s1,0,0.7149249,980 -14567,O=C(Cc1ccc(F)cc1)NCCc1ccccc1,0,0.21718921,13174 -14576,COc1ccc(CCNC(=S)Nc2cc(C)cc(C)c2)cc1,0,0.41142377,5406 -14586,O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1,0,0.25609633,11000 -14596,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1,0,0.21542154,13277 -14599,C=CCn1c(SCCOc2ccccc2)nnc1C(C)NC(=O)c1ccccc1,0,0.16800573,16500 -14609,Cc1cc(Oc2nnnn2-c2ccccc2)ccc1Cl,0,0.40579662,5527 -14624,COCCNC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.44537473,4653 -14630,CC1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C(C)C1,0,0.13704085,18679 -14652,O=C(NCCCn1ccnc1)c1ccc(Br)o1,0,0.110703684,20576 -14656,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C,0,0.3899209,5948 -14683,CN(C)S(=O)(=O)c1cc(C(=O)O)c(NC2CCCCC2)cc1Cl,0,0.12537819,19535 -14687,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.18652752,15179 -14697,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccc(Cl)cc1,0,0.1277909,19351 -14720,Cc1ccccc1NC(=O)NCCCN1CCCC1,0,0.08586107,22058 -14744,Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1,0,0.19894543,14324 -14751,CCCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.093308486,21676 -14756,CC(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1,0,0.1369307,18684 -14768,O=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.2784276,9882 -14770,CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1,0,0.14640625,18018 -14831,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2cccc(F)c2)CC1,0,0.2423775,11758 -14835,Cc1n[nH]c(=O)nc1NC(C)c1ccccc1,0,0.18841958,15051 -14839,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1,0,0.36131436,6794 -14857,CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)cc1,0,0.15005587,17769 -14862,Cc1cc(C)cc(N(C(C)C(=O)NC2CCCC2)S(C)(=O)=O)c1,0,0.15022777,17750 -14883,COc1ccc(OC)c(N(CC(N)=O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.16369838,16781 -14895,CC(N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)C(=O)O,0,0.20671575,13790 -14899,CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.12652539,19459 -14901,C/C(=N\OCC(=O)N/N=C/c1ccccc1O)c1cccs1,0,0.36302993,6727 -14907,CN(C)C(=O)CNC(=O)C1CCCCC1,0,0.10968835,20656 -14911,CCCCC(=O)Nc1ccc(N2CCCC2)cc1,0,0.21041395,13557 -14916,Cc1c(F)cccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.14516844,18119 -14917,Cc1nnc(NC(=O)c2ccncc2)s1,0,0.061365414,23085 -14922,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C)C2,0,0.47279084,4085 -14939,CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1,0,0.14926776,17815 -14943,CCCCC(=O)Nc1ccc(Br)cn1,0,0.25333348,11132 -14945,CCOC(=O)C1CCCCN1Cc1cccc(F)c1,0,0.17528012,15972 -14953,COc1cccc(CNc2ccc(F)c(Cl)c2)c1,0,0.39414793,5845 -14959,C/C(=C\c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.44135043,4728 -14964,OCCN(Cc1ccccc1)Cc1cccc(Cl)c1Cl,0,0.5703422,2530 -14973,NC(=O)NC(c1ccccc1)c1cccc2ccccc12,0,0.3840505,6118 -14996,CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1,0,0.13692935,18685 -15020,Cc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.5909744,2266 -15025,CCc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,0,0.290176,9370 -15036,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C,0,0.8411926,221 -15062,Brc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1,0,0.61162055,1952 -15067,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1,0,0.5270031,3169 -15092,CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccc(OC)cc12,0,0.6942938,1146 -15102,C=CCN(C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2)c1ccccc1,0,0.5741391,2491 -15106,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OC)c1C,0,0.31176794,8505 -15107,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(Cl)cc2)C1,0,0.49794167,3618 -15146,CCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.23224413,12328 -15188,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1,0,0.15174983,17633 -15210,OCCSc1nc2ccccc2n1CCOc1ccccc1,0,0.34221208,7421 -15239,Cc1noc(C(=O)NCc2ccc(F)cc2)c1Cl,0,0.23110081,12408 -15244,Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(C)no3)c2C)cc1,0,0.24111272,11828 -15261,CCCN1Cc2cccc(C(=O)NC(C)c3cccs3)c2C1=O,0,0.1479467,17895 -15262,CCCN1Cc2cccc(C(=O)Nc3ccc(C)cc3)c2C1=O,0,0.25068706,11279 -15265,CCCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O,0,0.25912902,10864 -15279,COC(CNC(=O)c1ccc(N2CCCC2=O)cc1)OC,0,0.10096502,21189 -15292,Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1C,0,0.26245514,10689 -15304,Cn1cc(CCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.38287896,6153 -15311,COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1,0,0.7159816,973 -15312,COc1ccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1OC,0,0.74034625,780 -15313,COc1cc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)ccc1OC(=O)N(C)C,0,0.27600875,9996 -15333,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccsc1,0,0.5675062,2573 -15365,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccnc3Cl)nc2n1,0,0.18721338,15125 -15388,COc1oc(-c2ccccc2C)nc1C(F)(F)F,0,0.39297906,5868 -15404,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccco2)cc1,0,0.09400344,21633 -15405,CCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.07754644,22486 -15420,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.35487062,7001 -15446,CC(C)Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)no1,0,0.5587034,2703 -15453,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.42690188,5034 -15497,Oc1ccccc1-c1nc2cnccn2c1Nc1ccc2c(c1)OCCO2,0,0.84380245,208 -15505,CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cnc[nH]1,0,0.08230007,22243 -15506,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.0732244,22665 -15548,CCN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1,0,0.03110071,23510 -15557,CCN(c1cccc(C)c1)c1nc2ccsc2c(=O)s1,0,0.7002062,1105 -15558,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.15955326,17116 -15575,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O,0,0.111773565,20504 -15581,CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.42723906,5026 -15588,CCCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.13096511,19099 -15613,C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)cc2)c2ccccc21,0,0.6079799,2021 -15647,O=C(NCc1ccccn1)C1CC(c2ccc(F)cc2)=NO1,0,0.49254555,3716 -15654,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.18501066,15292 -15657,CC1(C)COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.31211916,8496 -15688,COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.15066592,17720 -15721,Cc1ccc2c(c1)c1c(n2CC(O)CNC(C)(C)C)CCCC1,0,0.48704207,3815 -15723,Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2n1,0,0.8174966,330 -15729,CCCCN(CC)C(=O)Cc1cn(C)c2ccccc12,0,0.12260362,19746 -15754,CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(OC)cc1,0,0.15187691,17627 -15780,O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12205929,19785 -15794,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,0,0.23118651,12403 -15822,O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1,0,0.20704827,13765 -15824,N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F,1,0.5592865,2697 -15832,Nc1ccccc1Nc1ccncc1[N+](=O)[O-],0,0.18528447,15268 -15843,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.13569286,18761 -15850,CCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1,0,0.30363348,8853 -15863,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1OC,0,0.13430163,18852 -15874,Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.4591455,4385 -15902,CCn1cc(C2=NCCO2)c2ccccc21,0,0.309447,8619 -15912,CCOc1ccc(Nc2cc(=O)oc3ccccc23)cc1,0,0.7018878,1097 -15922,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccc(Cl)cc1)=C(Cl)Cl,0,0.43784645,4803 -15934,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2F)CC1,0,0.3010643,8947 -15940,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1,0,0.10073836,21210 -15962,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.20245016,14091 -16012,COCCNC(=O)c1c[nH]n2c(=O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12,0,0.10904862,20701 -16021,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.5773284,2452 -16030,CCCOc1ccc(-c2nc(OCC)c3ccccc3n2)cc1,0,0.7816542,518 -16043,COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.370683,6509 -16055,COc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1OC,0,0.070606835,22783 -16081,COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.098726265,21349 -16089,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cccnc2)cc1,0,0.06834534,22874 -16148,CC(C)(C)c1cn(-c2ccc(Cl)cc2)c(=S)[nH]1,0,0.3796608,6238 -16152,O=c1oc2ccccc2cc1-c1nnc(NCc2ccco2)s1,1,0.6671165,1387 -16156,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.17318983,16115 -16164,COc1ccccc1N1CCN(C(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.13565372,18762 -16171,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1,0,0.21356958,13362 -16182,CCCCN(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.15271555,17581 -16186,CCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.42770895,5020 -16203,COc1cc2[nH]c(=O)n(CCC(=O)NCCC(C)C)c(=O)c2cc1OC,0,0.09456997,21595 -16204,CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.1967714,14458 -16206,CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.29544473,9150 -16214,O=C(NCc1ccccc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.25290224,11159 -16227,CC(C)C/C(=N/O)c1c[nH]c2ccccc12,0,0.42269477,5138 -16238,Cc1ccn(Cc2n[nH]c(=S)n2Cc2ccccc2)n1,0,0.17528714,15970 -16248,CC1CN/C(=C\C(=O)c2ccccc2)C(=O)N1,0,0.3077028,8692 -16289,COC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.11998686,19929 -16292,COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1,0,0.28032523,9796 -16308,COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl,1,0.6959572,1130 -16333,CCC(C)NC(=O)c1cc(C)no1,0,0.098673604,21354 -16345,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(CCSC)C(=O)OC,0,0.06526116,22976 -16348,CC1CCC(C(=O)NC(C(=O)NCc2cccnc2)C(C)C)CC1,0,0.062936306,23038 -16350,CCOc1ccccc1NC(=O)C(CC(C)C)NC(=O)C1CCC(C)CC1,0,0.106059864,20882 -16367,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc(OC)c1,0,0.23032217,12457 -16388,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1,0,0.259011,10873 -16404,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.17406732,16056 -16426,COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C,0,0.5359554,3017 -16431,Cc1cc(OCCOc2cccc3cccnc23)c(C)cc1Cl,0,0.85775906,169 -16434,CNc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1,0,0.26291475,10663 -16438,COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1,0,0.3141085,8424 -16449,CCC1(CC)Cc2ccccc2C(Nc2c(C)n(C)n(-c3ccccc3)c2=O)=N1,0,0.34206706,7430 -16450,N/C(=N\OC(=O)c1cccc(Cl)c1)c1cccnc1,0,0.2413909,11811 -16466,CCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.3336428,7711 -16469,CCCCC(=O)N1CCCC(C(=O)OCC)C1,0,0.063602895,23015 -16503,Cc1cc(C)c2ccc(NN)nc2c1O,0,0.6815848,1266 -16526,COc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.64051974,1629 -16553,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccs1,0,0.29221338,9288 -16579,COc1ccc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)cc1,0,0.5048768,3495 -16585,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O,0,0.3447052,7325 -16589,CCOc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,0,0.43529934,4864 -16642,O=c1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2o1,0,0.5862143,2339 -16643,COc1cc(C)c(Cl)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.17220879,16211 -16655,CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C,0,0.40955514,5454 -16656,O=C(Nc1nc(-c2ccccc2)cs1)c1cccnc1,0,0.36024475,6842 -16707,Cc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1,0,0.30019063,8978 -16712,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,0,0.17873845,15728 -16744,C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1,0,0.4693854,4155 -16749,CCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)O,0,0.18221875,15475 -16752,CCOc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C,0,0.3955807,5805 -16758,COc1ccccc1Nc1nc(=O)[nH]nc1C,0,0.22759393,12595 -16786,COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1,0,0.25255525,11185 -16799,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,0,0.34376955,7364 -16828,COC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.15328406,17543 -16851,CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2cc(C)c(C)cc21,0,0.59927607,2144 -16867,CCOC(=O)C(NC(=O)CC(C)C)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F,0,0.28993964,9380 -16887,Cc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1,0,0.16758975,16530 -16889,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1,1,0.5831323,2385 -16892,CC(C)(NO)/C(=N\O)c1ccc(Cl)cc1,0,0.3187231,8233 -16918,O=C(CN1CCCCC1)Nc1ccccc1,0,0.20207684,14113 -16928,CCOCC(=O)Nc1ccc(C)c(Cl)c1,0,0.26745832,10416 -16984,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.1322317,19002 -16985,CCOc1ccc(CC2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1,0,0.4447501,4667 -17000,Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1,0,0.065613605,22963 -17008,C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1,0,0.1203821,19903 -17011,COc1ccc(Cl)cc1NC(=O)Nn1cnnc1,0,0.111301914,20542 -17048,CC(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.21330257,13384 -17057,CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccs1,0,0.36167932,6776 -17066,CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.099176586,21319 -17106,CCOC(=O)CSc1nc(C)cc(C)n1,0,0.19270132,14740 -17129,COc1cccc(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.24131407,11818 -17130,COCCCNC(=O)Cc1ccccc1OC,0,0.108928666,20707 -17134,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccc(Cl)cc1Cl,0,0.19695354,14444 -17140,CCOc1ccccc1OCCOc1ccccc1OC(C)C,0,0.44271874,4699 -17146,CCOc1nc(Nc2ccc(F)cc2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.71364343,994 -17161,CCN(CC)CCN=Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.36269227,6738 -17170,COC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O,0,0.298787,9030 -17174,COC(=O)C(C)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1c(C)cccc1C,0,0.33786482,7578 -17182,Brc1ccc(-c2ncc(-c3ccccc3)cn2)cc1,0,0.6769332,1306 -17191,CCCN(CC#CCOc1ccc(OC)cc1)CCC,0,0.2808098,9774 -17204,COc1ccc(NC(=O)CSc2c(C)n[nH]c2C)cc1,0,0.2433208,11702 -17226,COc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)c(OC)c1OC,0,0.6988591,1112 -17271,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.2650672,10551 -17298,O=C(Nc1nnc(-c2ccccc2)o1)C1CCCCC1,0,0.16019733,17067 -17301,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1,0,0.4419987,4716 -17308,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.15821886,17200 -17324,CC(C)NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.19662316,14469 -17327,Cc1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.22264975,12877 -17335,CCOC(=O)C(C)On1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21,0,0.43539304,4861 -17337,O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.25614715,10998 -17347,Cc1sc(NC(=O)c2ccc(Br)s2)c(C(N)=O)c1C,0,0.6404101,1632 -17360,Cc1cc(C(=O)NCc2ccco2)no1,0,0.15386324,17507 -17364,CCc1ccc(C(=O)c2ccccc2C(=O)O)s1,0,0.15273811,17579 -17378,CCOC(=O)c1cc2ccccc2n1CCN(CC)CC,0,0.20780724,13715 -17384,CC(C)NC(=O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1,0,0.64373875,1601 -17389,COc1ccc(-c2cn[nH]c2N)cc1,0,0.3994477,5703 -17393,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N/N=C(\N)COc1cccc(C(F)(F)F)c1,0,0.648173,1564 -17422,COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl,0,0.6157394,1909 -17423,Cc1cc(Cl)ccc1OC(C)c1nnc(N)s1,0,0.31510526,8384 -17462,COc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1,0,0.44479662,4666 -17543,CC(C)CN(CCC(=O)O)CC(C)C,0,0.2056455,13875 -17548,COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1,0,0.12538952,19533 -17551,COc1ccc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1,0,0.23120557,12402 -17559,O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.0843854,22143 -17562,CN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.2659602,10498 -17565,C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12,0,0.27511245,10045 -17568,CCCNC(=O)N1CCN(C(=O)NCCC)CC1,0,0.093196034,21687 -17574,CC(C)(C)NC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.45698068,4424 -17575,COCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.18473044,15310 -17582,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1,0,0.25020337,11310 -17604,CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,0,0.2418911,11786 -17612,O=C(CN1CCCCCC1)Nc1cccc(Br)c1,0,0.25004506,11318 -17635,CCOC(=O)c1ccc(Oc2nc(NC)nc(Nc3ccccc3)n2)cc1,0,0.67799413,1293 -17641,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.33032423,7815 -17674,CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1,0,0.13830154,18582 -17683,CC(C)C(=O)NCCSc1c[nH]c2ccccc12,0,0.19739902,14405 -17684,CCN1C(=O)c2cccc3c(NC(=O)c4ccc(OC)c(OC)c4)ccc1c23,0,0.6054951,2057 -17692,N#Cc1nc(-c2ccccc2)oc1NCc1ccco1,0,0.42401746,5108 -17705,COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,0,0.41153035,5403 -17718,O=C(Nc1ccccc1)N1CCCC1,0,0.13697888,18681 -17723,Cn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.04605187,23388 -17749,COc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1,0,0.27400863,10100 -17750,O=C(NCCCN1CCCC1=O)Nc1ccc(F)c(Cl)c1,0,0.069407515,22825 -17758,CCN(CC)C(=O)CC(c1ccccc1)c1ccco1,0,0.24489632,11617 -17768,CCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1,0,0.089397505,21878 -17771,COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1,0,0.6556506,1494 -17820,Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)cc1Cl,0,0.31719565,8295 -17844,O=C(CN1CCSCC1)N/N=C/c1ccc(F)c(F)c1,0,0.1257138,19509 -17857,CC1CCN(c2ncnc3nc[nH]c23)CC1,0,0.19967653,14260 -17860,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)cc1,0,0.54608524,2869 -17869,CCCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.35947728,6865 -17893,COc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.5003776,3576 -17905,COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O,0,0.3635227,6712 -17936,Cc1ccc2c(c1)C(=O)CCN2,0,0.3058571,8760 -17937,CCOC(=O)CN/C(C)=C(\C#N)C(N)=O,0,0.10624205,20868 -17940,CC(C)(C)c1cc(S(=O)(=O)CCc2ccccn2)cc(C(C)(C)C)c1F,0,0.6303604,1742 -17942,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18784186,15084 -17956,Cc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1,0,0.37581727,6370 -18010,CC(NC(=O)c1ccco1)C1COc2ccccc2O1,0,0.21349582,13371 -18017,CCN(CC)C(=O)CSc1nnc(-c2ccccc2)o1,1,0.08687379,22017 -18018,Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C,0,0.30528077,8792 -18020,Cc1nccn1Cc1cccc2ccccc12,0,0.27944186,9828 -18081,CCOC(=O)c1oc2ccc(OC)cc2c1NC(=O)CN1CCN(C)CC1,0,0.1995047,14282 -18084,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1,0,0.76879823,596 -18094,CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O,0,0.7916848,458 -18097,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(O)cc2)cc1,0,0.90436834,49 -18100,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.092423595,21728 -18111,Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccc4F)CC3)c2c1,0,0.5201191,3271 -18152,CCc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1,1,0.74363685,755 -18155,CCCCn1c(O)c(C(CC)=NCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.28912455,9412 -18158,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccco2)cn3C)CC1,0,0.19745316,14402 -18165,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1,0,0.39737007,5753 -18185,Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4)C3C2=O)cc1,0,0.35080644,7136 -18194,CCOC(=O)c1cnc(SC)nc1N,0,0.19620225,14502 -18208,CS(=O)(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.28891504,9419 -18220,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N,0,0.5514027,2790 -18261,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1,0,0.2702923,10287 -18265,O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12,0,0.41671485,5274 -18268,COc1nc(Oc2ccc(C(=O)O)cc2)nc(Oc2ccc(C(=O)O)cc2)n1,0,0.5198265,3278 -18272,COc1cc(OC)nc(NC(C)=O)n1,0,0.20277502,14077 -18280,COc1ccc2nc(SCC(=O)NN)cc(C)c2c1,0,0.38730013,6029 -18302,CCCCn1c(O)c(C(CC)=NCc2ccco2)c(=O)[nH]c1=O,0,0.23673013,12082 -18323,COC(=O)Cc1c(C)nc2nc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.25902313,10870 -18325,COC(=O)Cc1cc(=O)n2[nH]cnc2n1,0,0.07131681,22747 -18344,Cc1cc(C)cc(NC2=CC(=O)CC(c3ccco3)C2)c1,0,0.5694667,2542 -18381,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.6369706,1673 -18411,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1,0,0.4928465,3705 -18459,CCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F,0,0.28269735,9680 -18471,CCN(CC)c1ccc(SS(=O)(=O)O)cc1,0,0.4028971,5605 -18483,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.12058952,19888 -18485,CCOC(=O)C1=NN(c2cccc(C)c2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.5764689,2461 -18509,CCC(CO)NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.2678287,10402 -18517,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3cccc(F)c3)n2)cc1,0,0.77493995,552 -18526,CC(C)OC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC(C)C)C1,0,0.29957828,9002 -18532,CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1,0,0.62135226,1854 -18537,c1ccc([C@H]2CC3C[C@@H](c4ccccc4)N2O3)cc1,0,0.44266677,4703 -18552,NCCCN1CCOCC1,0,0.18881226,15025 -18553,CN(CCCCC(=O)/C=N/O)Cc1ccccc1,0,0.2771215,9936 -18587,Cc1oc2nc(SCC(=O)NCCCO)nc(N)c2c1C,0,0.31522214,8377 -18604,COc1ccc2c(c1)cc1n2CCN=C1NN,0,0.38505697,6083 -18621,CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,0,0.63941187,1643 -18624,COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1OC,0,0.53526103,3033 -18662,CCCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.3221069,8102 -18675,Cn1c(NC(=O)c2ccco2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.63181305,1732 -18687,COC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1,0,0.031516995,23506 -18690,Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2,0,0.7113665,1010 -18722,CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1,0,0.43053898,4961 -18757,CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.5259479,3179 -18760,Cc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.38957715,5959 -18769,Cc1c(C(=O)O)sc(=S)n1-c1ccc(Cl)cc1,0,0.3064698,8741 -18794,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.1464145,18015 -18800,CCN1C(=O)/C(=C\N2CCN(c3ccc(F)cc3)CC2)SC1=S,0,0.37202868,6460 -18818,COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccnc2)n1,0,0.49290046,3704 -18820,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccn2)cc1,0,0.103935,21018 -18827,CCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1,0,0.112756215,20434 -18873,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.12410986,19627 -18882,CC(C(=O)c1c[nH]c2ccccc12)N1CCSCC1,0,0.22188736,12922 -18892,COc1ccc(NC(C#N)c2ccc(OC)cc2)cc1,0,0.54616404,2866 -18897,CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1,0,0.48332432,3891 -18900,COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.083404034,22194 -18908,Cc1cccc(OCc2nnc(NC(=O)c3cccs3)s2)c1,0,0.37408525,6414 -18911,O=C(NC1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1,0,0.12853162,19297 -18914,CC(=O)Oc1ccc2oc(/C=C/N(C)C)c([N+](=O)[O-])c2c1,0,0.745063,745 -18920,COC(=O)COc1ccccc1C(N)=O,0,0.14313784,18261 -18931,Cn1c(NCC(O)CO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.26578954,10510 -18932,O=C(CN1CCSCC1)c1c[nH]c2ccccc12,0,0.31000453,8588 -18955,CCOc1ccc(-c2nc(N)ncc2Oc2cccc(OC)c2)c(O)c1,0,0.850698,190 -18958,Cc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1,0,0.15556741,17391 -18988,O=c1c2c([nH]c3ccccc13)CCCC2,0,0.3004669,8965 -19010,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2)NC1=O,0,0.45765743,4417 -19022,C=C(Br)Cn1c(CC)nc2ccccc21,0,0.33460262,7683 -19060,COc1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)[nH]c2c1,0,0.60399806,2084 -19061,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O,0,0.38335937,6138 -19081,CSc1nc(C)cc(C)c1C#N,0,0.375335,6382 -19090,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.26244718,10691 -19096,C(=N/n1cnnc1)\c1cccn1-c1ccccc1,0,0.13406174,18865 -19121,CC(=NCc1ccco1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.21575734,13256 -19131,CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.28448123,9602 -19133,CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.25003806,11319 -19142,CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccc1,0,0.398345,5728 -19152,CCOc1nc2ccccc2nc1C,0,0.3891144,5970 -19171,CC(C)(C)C(=O)NC1=NCCS1,0,0.15875661,17174 -19177,CCN(CC)c1ccc(SS(=O)(=O)[O-])cc1,0,0.39326757,5861 -19195,FC(F)(F)C1=CC(c2ccccc2)=NCCN1,0,0.33721608,7597 -19200,CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.15971486,17100 -19262,COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.41241425,5380 -19271,CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.44862732,4584 -19278,COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1,0,0.16112505,16997 -19280,COC(=O)CCCCCCCCC(=O)Nc1nc2ccccc2s1,0,0.46473923,4262 -19281,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0,0.5399164,2958 -19303,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3)cc2c1,0,0.3728802,6441 -19330,Cc1nnc2c(Oc3ccccc3)nc3ccccc3n12,0,0.36253917,6744 -19333,Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.38582525,6070 -19335,CC1CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1,0,0.26358932,10625 -19374,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)F)C2)c1,0,0.4189522,5221 -19385,CC(=O)N(C)/C=C1\Sc2ccccc2C1=O,0,0.5034326,3521 -19392,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1,0,0.47009188,4143 -19396,CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO,0,0.16811381,16486 -19416,Cc1cccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c1,0,0.34342,7379 -19435,COc1ccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.4459993,4642 -19440,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cc(C)ccc4n3)c2)CC1,0,0.2121028,13458 -19443,COc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1,0,0.26570275,10517 -19472,Cc1nc2nc3c(cn2n1)C(=O)CCC3,0,0.23745352,12044 -19473,CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.547389,2848 -19477,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3N)ccc21,0,0.78526,496 -19498,O=C(CCc1nc(-c2ccccc2)no1)NCc1cccnc1,0,0.1278977,19341 -19501,CCN1CCN(CC(=O)c2c[nH]c3ccc(C)cc23)CC1,0,0.3204783,8164 -19507,COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cccc(Cl)c2)c1,0,0.18465155,15319 -19541,COC(=O)COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.1804174,15602 -19555,COc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1,0,0.28081822,9773 -19566,COc1ccc(-c2nnc(SCc3cc(C)ccc3C)n2N)cc1,0,0.37080538,6502 -19569,CC(C)NC(=O)CC1OC(=O)c2ccccc21,0,0.14728653,17940 -19575,CCCC(=O)Nc1nc2nc(C)cc(=O)n2[nH]1,0,0.066767834,22925 -19576,CCc1cc(C(=O)O)c(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.380764,6209 -19596,COc1ccc2c(c1)[nH]c1c(=O)n(CCCn3ccnc3)cnc12,0,0.21771803,13138 -19599,CCOC(=O)c1oc2cc(C)cc(O)c2c(=O)c1-c1csc(C)n1,0,0.48090154,3945 -19611,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1,0,0.23826124,11999 -19624,c1ccc(CC2=NCCN2)cc1,0,0.21425912,13324 -19643,O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(Cl)cc2)C1,0,0.2559763,11007 -19645,CCOc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.08872452,21914 -19648,CCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.76634115,616 -19670,CCCn1c(NCCO)nc2ccccc21,0,0.25167662,11235 -19681,CCCCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.8602498,161 -19706,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1,0,0.28113514,9757 -19716,COC(=O)[C@@H](NC(=O)NCc1ccccc1F)C(C)C,0,0.13149239,19060 -19730,CCC/C(O)=C1\C(=O)CCCC1=NCCCCCC(=O)O,0,0.08089472,22304 -19738,O=C(CC1C(=O)NC2CCCCC2N1C(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.11507205,20278 -19739,OCc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.45987684,4368 -19758,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)N(C)C)cc12,0,0.18239672,15463 -19783,Cc1cccc(-n2nc(C)cc2N)c1,0,0.16150868,16960 -19790,COC(=O)Cn1c2ccc(C)cc2c2nc(C)sc21,0,0.3653664,6661 -19804,CCOc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3,0,0.4095713,5453 -19805,COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3,0,0.39849904,5725 -19806,Nc1nonc1C(=Nc1ccc(Br)cc1)NO,0,0.31811082,8255 -19817,CC(=O)C1C(c2ccc(C)cc2)c2c(n[nH]c2C)CC1(C)O,0,0.3543859,7019 -19839,COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.94287574,12 -19849,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3)cc2c1,0,0.2853673,9575 -19867,CCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.5856645,2344 -19870,COC(=O)c1cncc(O)c1,0,0.17272368,16158 -19880,CCC(C)OC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12,1,0.91916716,32 -19906,Cc1nn2c(NCC(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.6356352,1694 -19932,Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCCC3,0,0.46589825,4231 -19950,COCCn1c(-c2ccccc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.37696686,6334 -19952,CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.21295929,13400 -19958,COc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12,0,0.37688982,6337 -19982,CC(=O)Oc1ccc(C2OC(=O)c3ccccc3N2C(C)=O)cc1,0,0.22736588,12609 -20006,COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1,0,0.5412962,2938 -20009,Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1,0,0.47091043,4128 -20058,COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O,0,0.2904865,9359 -20062,COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2cccc(OC)c2OC)c1,0,0.28303024,9667 -20069,COc1ccccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.44036537,4749 -20081,CC(C)Cn1c(=O)[nH]c2ccccc21,0,0.18798237,15073 -20086,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)cc1,0,0.39420566,5842 -20111,COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1,0,0.38841146,5991 -20131,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.333879,7706 -20138,CCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.09528775,21560 -20150,COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl,0,0.36619866,6635 -20163,Cn1nnc2sc3c(c2c1=O)CCCC3,0,0.21153201,13488 -20173,O=C(c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.08113052,22297 -20182,O=C1OC(c2ccccc2)/C(=C(/O)c2ccc(Cl)cc2)C1=O,0,0.40221697,5632 -20201,CCSc1nc2ccccc2c(=O)n1OCC(=O)OC,0,0.14277792,18286 -20210,CN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O,0,0.10676065,20838 -20232,COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.5120247,3385 -20248,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21,0,0.23141775,12387 -20250,Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.33665755,7623 -20282,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.07196776,22722 -20287,Cc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1,0,0.22816692,12564 -20294,CC(C)Cn1c(-c2ccco2)csc1=Nc1cccnc1,0,0.32774064,7902 -20303,CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C,0,0.13511133,18796 -20317,Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C,0,0.40587518,5524 -20322,Cc1cc(=O)oc2cc(OCC(=O)N3CC(C)OC(C)C3)ccc12,0,0.1253447,19539 -20367,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.025650721,23524 -20370,CCc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1,0,0.111906,20492 -20382,CC(NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc(F)cc1,0,0.26943907,10327 -20397,COc1ccc(OCc2n[nH]c(=S)o2)cc1,0,0.21175058,13480 -20411,Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)s1,0,0.23919852,11939 -20457,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.05476073,23241 -20551,O=C(CSc1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.2477937,11453 -20578,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)cc1,0,0.14991659,17777 -20582,CC(Cc1cccs1)NC(=O)Nc1cccc(Cl)c1,0,0.26599303,10495 -20594,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.2549031,11050 -20616,COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1,0,0.07445391,22609 -20656,CCN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)[nH]1,0,0.31004024,8586 -20664,O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCCC1,0,0.2636835,10617 -20666,CCCn1c(N)c(C(c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.26848996,10368 -20668,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC,0,0.6348975,1701 -20685,O=C(c1cncc(Br)c1)N1CCc2ccccc2C1,0,0.25127062,11254 -20712,Nc1nc(COc2ccccc2)cs1,0,0.2109479,13528 -20733,COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2N)cc1,0,0.30464557,8815 -20739,Cc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.07943096,22390 -20740,COc1ccc(CNC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc1,0,0.20663433,13795 -20758,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1,0,0.17628977,15905 -20776,CC(C)C(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.4288614,4995 -20825,CCSc1ncnc2sc3c(c12)CCC3,0,0.39054158,5936 -20829,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)on3)c2)cc1,0,0.17494375,15998 -20861,CCCCCCCCN=C1NC(=O)CS1,0,0.29318076,9248 -20868,Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.11624422,20196 -20869,CC(C)c1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1,0,0.16672203,16580 -20870,Cc1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.054386113,23251 -20872,CCC(C)N=Cc1c(NCc2ccco2)nc2c(C)cccn2c1=O,0,0.50966823,3425 -20875,CCCCCN1CC(O)=C(c2ccccc2)C1=N,0,0.3139729,8430 -20904,CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.10851507,20732 -20936,O=C(Nc1ccncc1)c1cc(F)cc(F)c1,0,0.21678427,13197 -20942,Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.23981127,11906 -20959,Cc1ccc(C2(C)NC(=O)N(CCOc3ccccc3)C2=O)cc1,0,0.29843393,9041 -20961,Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1,0,0.68187493,1262 -20979,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1,0,0.24940756,11363 -20998,CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.1646547,16726 -21000,CCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.27931565,9837 -21021,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.1799828,15634 -21030,CC1(C)N=C(N)NC(Nc2ccccc2)=N1,0,0.19133417,14843 -21044,CCCn1nc(C(=O)NCC(C)(C)N2CCOCC2)c2ccccc2c1=O,0,0.12397818,19632 -21058,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.13863869,18551 -21059,O=C(COC(=O)c1cccnc1Cl)c1ccccc1,0,0.19778389,14378 -21064,Cc1nc(SCC(=O)NCCc2ccc(Cl)cc2)nc(C)c1C,0,0.32919934,7853 -21080,CCOc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1,0,0.29802784,9054 -21107,CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1,0,0.6242432,1814 -21115,Cc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1F,0,0.105651945,20906 -21117,Cc1nc(N)nc2c1CCCC2,0,0.25583565,11014 -21153,COC(=O)c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1,0,0.2952282,9158 -21160,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc(Br)c1O,0,0.47210446,4095 -21161,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.5565432,2724 -21180,C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21,0,0.13656884,18707 -21198,COc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1239533,19633 -21235,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1045796,20967 -21248,Cc1cc(C(=O)NNC(=S)NCc2ccco2)nn1C,0,0.11407045,20353 -21286,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1,0,0.23739691,12047 -21294,O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccccc1,0,0.16165325,16946 -21300,COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)o1,0,0.28324267,9657 -21313,O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.39174962,5899 -21330,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1,0,0.24330324,11704 -21331,CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1,0,0.1014735,21155 -21340,Cc1cc(C)cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.15326259,17547 -21350,Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1,0,0.09426566,21616 -21354,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2)c1=O,0,0.21599513,13247 -21360,Clc1cnc(N/N=C/c2cccs2)c(Cl)c1,0,0.56801295,2563 -21361,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.19515905,14578 -21374,COc1ccc(CNC(=O)c2cnc(C)cn2)cc1,0,0.1527749,17575 -21395,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1,0,0.28669474,9524 -21417,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1,0,0.33477753,7679 -21427,COc1ccc(C(=O)NC(=O)Nc2ncccc2C)cc1,0,0.17028832,16348 -21439,Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccc(Br)cc1,0,0.28531852,9577 -21464,Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1,0,0.094985895,21572 -21466,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.05312647,23278 -21483,CC1(C)Cc2cccc(OCC(N)=O)c2O1,0,0.15292902,17568 -21485,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.23909438,11944 -21512,Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.13542612,18775 -21514,COCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O,0,0.5863338,2337 -21519,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1,0,0.7362732,804 -21536,COCCn1c(C)cc(C2=NNC(=Nc3ccc(Cl)cc3Cl)SC2)c1C,0,0.83176166,260 -21539,CCCCn1c(SC(C)C(N)=O)nc2cc(C(=O)OC)ccc2c1=O,0,0.12535413,19538 -21591,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Cl,0,0.63833565,1654 -21592,Cc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1,0,0.31125137,8537 -21595,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.26030585,10806 -21612,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.101748794,21134 -21617,O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.13215292,19008 -21622,COC(=O)c1cccc(COC(=O)c2cccnc2SC)c1,0,0.21561335,13261 -21627,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.23942901,11926 -21630,Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.17286125,16148 -21631,Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1,0,0.39053226,5937 -21635,Cc1cc(C)cc(-n2nc(C)cc2N)c1,0,0.19777183,14379 -21708,Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.3304059,7810 -21713,Cn1cnnc1SCC(=O)NCCc1ccccc1,0,0.098503254,21368 -21726,O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.29692107,9101 -21737,CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccccn2)c2ccccn2)cc1,0,0.19730008,14414 -21749,N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1,0,0.3220881,8103 -21789,CC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.30639526,8747 -21808,CCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1,0,0.3992451,5709 -21822,CCCCNC(=O)Nc1cc(C)on1,0,0.17305133,16131 -21824,Cc1csc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)n1,0,0.11287835,20427 -21846,COc1ccc(N(C(=O)c2ccccc2OC(C)=O)C(C)C2CC2)cc1,0,0.22201121,12918 -21847,CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.74876887,722 -21858,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.45254532,4514 -21865,O=C(NCCO)c1cc2c(s1)CCC2,1,0.22973113,12483 -21890,Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1,0,0.2579828,10912 -21892,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccccc12,0,0.45297933,4504 -21915,Cc1cc(NC(=O)Cn2c(C)nc3ccccc3c2=O)ccc1Br,0,0.36378762,6705 -21936,CC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1,0,0.09970496,21290 -21942,Cc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1C,0,0.06267076,23046 -21952,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.07786603,22471 -21963,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1,0,0.2569705,10956 -21986,COc1ccc(C)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.22485918,12748 -21999,COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br,0,0.29604036,9134 -22002,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1,0,0.40745208,5493 -22021,CC(=O)Nc1ccc(OCC(=O)NC(C)C(C)C)cc1,0,0.13172686,19041 -22030,COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.09846882,21371 -22032,CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.12335329,19690 -22044,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1,0,0.04837142,23353 -22059,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1,0,0.5373408,2990 -22077,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1,0,0.20549554,13888 -22115,COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C,0,0.16852127,16452 -22118,CCCCNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.065250926,22978 -22124,COCCNC(=O)CSc1ncnc2sccc12,0,0.11177147,20506 -22149,CCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.06016934,23117 -22159,COc1ccccc1NC(=O)Oc1ccc(C(C)=O)cc1,0,0.24874038,11404 -22168,CSCC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1,0,0.16158138,16950 -22173,Cc1sc2ncnc(NCc3cccs3)c2c1C,0,0.51013565,3415 -22207,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C,0,0.16910945,16422 -22265,COc1ccc(OCCCc2c(C)n[nH]c2C)cc1,0,0.28130916,9750 -22273,O=[N+]([O-])c1cc(Cl)ccc1Sc1cccc2cccnc12,0,0.7173437,957 -22274,COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2,0,0.74038386,779 -22278,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl,0,0.49836558,3608 -22279,CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O,0,0.6299521,1747 -22286,CCOc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1,0,0.8039317,396 -22320,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.20160088,14139 -22324,Cn1cnnc1SCc1ccccc1,0,0.1727861,16155 -22411,O=S1(=O)N=C(Nc2nncs2)c2ccccc21,0,0.3295784,7842 -22417,NC(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.48762405,3804 -22423,Nc1c(-c2ccccc2)cnn1-c1ccc(C(=O)O)cc1,0,0.3289097,7858 -22425,O=C(O)CC1S/C(=N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC1=O,0,0.6860173,1221 -22443,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1,0,0.29751843,9078 -22444,COc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,0,0.3881302,6000 -22445,Cc1cc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(C)c1,0,0.100933604,21192 -22458,CC(C)Cc1nnc(NC(=O)CSc2ccccn2)s1,0,0.12939106,19225 -22479,CCc1c(C)nc(N)nc1N1N=C1SCC(N)=O,0,0.22133623,12952 -22505,COCCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.18136309,15526 -22511,Cc1c(NC(=O)C(C)Sc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.16722922,16552 -22514,Cc1cc(C)nc(NC(=O)c2ccc(Cl)c(Cl)c2)n1,0,0.3921459,5889 -22518,COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1,0,0.4047316,5554 -22563,COc1cc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)ccc1O,1,0.517554,3307 -22600,CCOc1ncccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.08399263,22167 -22630,CCCCn1c(SCC(=O)N2CCCCC2C)nc2cc(S(N)(=O)=O)ccc21,0,0.123513035,19672 -22636,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.19037311,14916 -22645,O=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1,0,0.08318292,22204 -22673,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.1812926,15533 -22698,COCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12,0,0.09906662,21327 -22701,Cc1ccc2nc(SCC(=O)N3CCOCC3)[nH]c2c1,0,0.086069085,22048 -22743,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.09248678,21726 -22747,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)cc1,0,0.13349696,18911 -22751,O=C(O)C(=O)/C(=C\c1ccccc1)c1ccc2ccccc2n1,0,0.53002125,3118 -22763,COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.15693848,17296 -22772,CC(=O)NC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.09062243,21820 -22781,CCN(CC)c1ncnc2sc3c(c12)CCC3,0,0.45459852,4471 -22799,CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,0,0.20989357,13584 -22811,COc1ccccc1NC(=O)COC(=O)c1cnccn1,0,0.0973579,21438 -22812,O=C(COC(=O)c1cccnc1Cl)c1cccc(Cl)c1,0,0.20016554,14223 -22816,Cc1c(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.26406544,10597 -22832,CCc1ccc(NC(=O)c2ccc3nc(N)sc3c2)cc1,0,0.60944754,1991 -22855,Cc1ccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(Br)c1,0,0.31400365,8429 -22867,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1,0,0.08362764,22186 -22869,Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.33274686,7735 -22873,C/C(N)=C(/C#N)C(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.20297976,14066 -22885,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1,0,0.18966816,14968 -22892,COc1ccc(C(=O)N[C@H](C(=O)NCC2CCCCC2)C(C)C)cc1,0,0.1474225,17928 -22950,Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1cccs1,0,0.20929395,13629 -22997,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.1726453,16165 -23001,CC(C)C(C)NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.35595462,6974 -23068,O=P(C(Cl)Cl)(N1CCCCC1)N1CCCCC1,0,0.38330373,6140 -23086,COC(=O)c1ccccc1OC(=O)c1cccnc1,0,0.19806018,14368 -23092,O=c1[nH]c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12,0,0.2841118,9621 -23095,COc1ccc(CNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1,0,0.39785647,5740 -23099,CC1CC1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.29976174,8998 -23112,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1Cl,0,0.26402986,10598 -23115,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1,0,0.551549,2789 -23134,COc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1,0,0.09808997,21390 -23181,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.32441396,8018 -23192,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCC(C)C,0,0.08839021,21938 -23196,Cc1ccc(OCC(=O)OCc2c(C)noc2C)cc1C,0,0.35446823,7013 -23204,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1,0,0.37522823,6385 -23212,CC1CCN(C(=S)NCCc2ccccc2)CC1,0,0.10212845,21109 -23214,Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10126461,21171 -23233,CCS(=O)(=O)N1CCN(C2Cc3ccccc3C2)CC1,0,0.24296647,11724 -23237,CCn1c(=N)n(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21,0,0.45133054,4537 -23277,COc1ccccc1NC(=O)COc1cc(C)nc(C(C)C)n1,0,0.3544208,7014 -23285,O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1O,0,0.5382471,2980 -23316,CC(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.16896202,16430 -23335,Cc1ccsc1/C=N/Nc1ncc(Cl)cc1Cl,0,0.7282748,870 -23342,COc1ccc(OC)c(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c1,0,0.20288515,14072 -23344,COC(=O)CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.08885374,21907 -23349,CCC(CC)NC(=O)c1ccc2nc[nH]c2c1,0,0.17235816,16193 -23363,Cc1cc(C)nc(N/N=C/C(Cl)=C/c2ccccc2)n1,0,0.7246545,903 -23372,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3CC2C)c1,0,0.14220396,18327 -23376,CCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC,0,0.21131758,13504 -23401,Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1,0,0.24063745,11864 -23411,CC1CCCC(NC(=O)COC(=O)COc2ccc(Cl)cc2)C1C,0,0.081170395,22292 -23414,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1O,0,0.101438746,21157 -23438,O=C(OCc1ccccc1Cl)c1cccnc1Cl,0,0.26003847,10822 -23439,COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)o2)cc1,0,0.17083657,16312 -23453,CCOC(=O)c1cnn(-c2ccc(C)cc2)c1N,0,0.2643672,10584 -23460,CCOc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.31321442,8455 -23472,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCCO2,0,0.112964034,20419 -23474,CCOC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.3226853,8079 -23476,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.20561874,13876 -23518,CCCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.13156901,19052 -23521,Cc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.25036478,11302 -23524,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.26841605,10375 -23526,CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(CC)CC,0,0.23455751,12200 -23554,Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)c(C)o1,0,0.13348481,18913 -23556,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)Nc2cc(F)ccc2C)C1,0,0.4180664,5240 -23572,COc1ccc(N2CCN(CCC(N)=O)CC2)cc1,0,0.13649061,18713 -23582,O=C(O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.13620731,18734 -23615,Cc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.20952167,13610 -23698,Cc1nnc(SCC(=O)NC2CCCCC2)n(N)c1=O,0,0.06861927,22859 -23706,COc1ccc(/C(O)=C/Sc2nnc(Cc3ccccc3)o2)cc1,0,0.37011966,6523 -23717,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.41073945,5428 -23722,FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2)CC1,0,0.36898336,6547 -23733,O=C(O)CCCNC(=O)c1cncc(O)c1,0,0.087528184,21988 -23737,O=C(COc1ccccc1F)NC1CCN(Cc2ccccc2)CC1,0,0.20441931,13962 -23740,CN(C)CC(C)(C)CNC(=O)c1cc(=O)c2ccccc2o1,0,0.25170767,11233 -23751,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.1781021,15775 -23761,CC(C)c1ccc(NC(=O)COc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1,0,0.7734798,563 -23762,O=C(O)C1CC(c2ccc(F)cc2)=NO1,0,0.26087633,10777 -23788,COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.23494153,12178 -23805,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC(C)CC(C)C2)ccc1C,0,0.106265806,20866 -23865,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)O)c1C,0,0.1456047,18082 -23866,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1F,0,0.29606923,9131 -23868,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.72754484,880 -23869,CC(C)CCOCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,0,0.45354015,4490 -23880,COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(C)=O)cc2c1,0,0.3650201,6670 -23884,Cc1ccc(C2=NNC(C(O)C(O)C(O)CO)S2)cc1,0,0.27939227,9830 -23901,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,0,0.08461655,22124 -23930,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccccc1,0,0.19814566,14361 -23935,COc1ccc(NC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl,1,0.5934111,2228 -23995,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.073064886,22672 -24052,Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1,0,0.1426659,18297 -24074,COc1ccc(Cl)cc1NC(=O)CCc1ccccc1,0,0.29423586,9199 -24092,NS(=O)(=O)c1ccc(CNC(=O)CCC2CCCCC2)cc1,0,0.18529668,15266 -24145,O=C(O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.4096231,5451 -24148,COc1ccc(C)cc1NC(=O)COC(C)=O,0,0.12018297,19917 -24149,CC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.28883806,9420 -24157,CCC(CC)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09176819,21762 -24175,O=C(O)c1nc(N2CCCC2)ncc1Cl,0,0.13756509,18637 -24187,CC1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.07797857,22466 -24220,COc1ccc2oc(C(=O)OCC(=O)NC(=O)NC(C)C)c(C)c2c1,0,0.20904125,13646 -24238,Cc1ccc(-c2cc(-c3nnc(SCC(=O)NCC(C)C)n3N)c3ccccc3n2)cc1,0,0.45463797,4470 -24239,CS(=O)(=O)c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.21610366,13243 -24256,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(Cl)cc1Cl,0,0.38849166,5988 -24291,Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1C,0,0.500986,3563 -24316,CC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.12781574,19350 -24324,COc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C(=O)Nc2ccccc2OC)cc1,0,0.926008,26 -24333,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,1,0.08014881,22350 -24360,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1,0,0.08578602,22062 -24372,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1,0,0.20770885,13722 -24381,O=C(CCC(=O)c1cccs1)NCc1ccc(F)cc1,0,0.18521443,15274 -24396,Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccc(Br)cc1)CCC2,1,0.6237838,1820 -24401,CC(C)(C)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.328919,7857 -24408,COc1cccc(NC(=O)C(NCC(C)(C)CN(C)C)c2ccccc2)c1,0,0.29055527,9356 -24414,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.092681006,21718 -24417,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.14207865,18335 -24459,NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.13651544,18711 -24483,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.097118616,21450 -24510,CC(=O)c1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.09917377,21320 -24529,CC(C)CC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.10761585,20790 -24534,Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C,0,0.58542866,2347 -24570,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.24646193,11527 -24582,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.39529362,5817 -24588,Fc1cccc(Cl)c1CNCc1ccccc1Cl,0,0.45892408,4390 -24618,Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1,0,0.37483248,6390 -24630,N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.52301323,3228 -24649,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,0,0.25391546,11108 -24655,O=[N+]([O-])c1cc2c(c(CSc3nnc(Nc4ccccc4)s3)c1)OCOC2,0,0.7177459,954 -24669,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccccc2)nc2ccccc12,0,0.6747176,1328 -24674,COC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1,0,0.07842095,22442 -24685,CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(C)cc1Br,0,0.18949005,14979 -24692,CC(C)CNCC(=O)N1c2ccccc2Sc2ccccc21,0,0.42599863,5061 -24711,COc1ccc(CNC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.16114433,16994 -24712,NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.12133533,19847 -24714,CSc1sc(C(=O)O)c(C)c1C(C)=O,0,0.15896936,17161 -24723,CCCOc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.42456174,5094 -24725,Cn1ncc2c(N3CCN(c4ccccc4F)CC3)ncnc21,0,0.31633785,8328 -24738,CCc1cc2c(=O)[nH]c(Cc3ccc(Cl)cc3)nc2s1,0,0.70193905,1096 -24745,C/C(=N\NC(=O)c1csc2ccccc12)c1ccc(O)cc1,0,0.54078895,2944 -24762,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2c(c1)OCO2,0,0.5782949,2437 -24772,CN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.100388214,21230 -24780,Oc1ccc(/C=N/NC(=S)NCc2ccco2)cc1,0,0.26284593,10665 -24800,O=C(NCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1,0,0.23025694,12459 -24803,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCc1ccc2c(c1)OCO2,0,0.25820744,10900 -24808,COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(OC)c3)cc2)cc1,0,0.2706074,10271 -24844,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.46674505,4208 -24853,C/C(=N/Nc1nc(C)cc(-c2ccccc2)n1)c1ccco1,0,0.5454218,2877 -24872,CC[C@@H](C(=O)n1nc(C)cc1C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.17886378,15717 -24889,COc1ccc(OP(=O)(Nc2ccccc2)Nc2ccccc2)cc1,0,0.5090434,3428 -24903,CCOc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.2569887,10955 -24905,Cc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1,0,0.13400845,18869 -24912,NS(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.12295692,19720 -24935,Cc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1,1,0.83765626,235 -24938,CSc1nncc(/C(C)=N\Nc2ccccc2C)n1,0,0.18643911,15187 -24945,COC(=O)c1sccc1NC(=O)/C=C\c1ccc(Cl)cc1Cl,0,0.711315,1012 -24954,NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.19970982,14256 -24957,Cc1ccc(C(=O)C(C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.35641316,6963 -24961,CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.32143202,8127 -24999,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.7815734,520 -25023,Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O,0,0.8315921,261 -25026,O=C(O)c1ccccc1C(=O)Nc1nccs1,0,0.10037316,21231 -25032,CCOC(=O)c1ccc2cccc(C)n2c1=O,0,0.22542274,12726 -25042,Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C,0,0.6495524,1557 -25047,Cc1ccccc1NC(=O)c1sc(Cl)nc1-c1ccccc1,0,0.71206605,1004 -25085,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,0,0.41714644,5261 -25086,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1,0,0.17412816,16050 -25096,CCNC(=S)NNC(=O)c1cc(-c2cccc(OCC)c2)nc2ccccc12,0,0.6488676,1559 -25101,Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.3931126,5864 -25113,Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1,0,0.8359068,241 -25117,COC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.7153283,977 -25127,CNS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.32263598,8082 -25134,O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12,0,0.5843857,2366 -25168,COc1cccc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c1,0,0.27457714,10071 -25209,COc1ccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1,0,0.517414,3308 -25219,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC,0,0.21795984,13129 -25224,Cc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C,0,0.27762055,9911 -25228,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccccc1,0,0.26244748,10690 -25229,O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1,0,0.621793,1845 -25235,COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1,0,0.16265067,16862 -25274,COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.7999324,415 -25276,Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=O)cc1,0,0.66107845,1449 -25289,CNC(=S)NNC(=O)Cn1ccc(C)n1,0,0.13677922,18696 -25296,CCOc1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.5848802,2358 -25303,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)c1,0,0.458352,4402 -25305,CC1(C)CC(=O)C(N=Nc2ccc3ncsc3c2)=C(O)C1,0,0.5303871,3116 -25325,CCOc1cc(CNc2cccc3ccccc23)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.72409046,909 -25327,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1\CCCc2ccccc21,0,0.71208394,1003 -25343,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)N(C)C1=S,0,0.69761926,1117 -25348,CCSc1nn2c(=O)c3ccccc3nc2s1,0,0.25604632,11004 -25350,Cc1nnc(Nc2ccc(Cl)cc2)n(N)c1=O,0,0.28762442,9483 -25360,CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1,0,0.22392245,12801 -25367,CNc1nc(C)c(C(=O)c2ccc(Cl)cc2)s1,0,0.6516103,1543 -25382,Cc1nn(C(C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.19675077,14460 -25391,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.15733647,17266 -25401,COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N,0,0.731013,845 -25407,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1,0,0.5028672,3530 -25412,COC(=O)NNC(=O)c1ccc(C)cc1,0,0.10965048,20660 -25468,CC(C)CNC(=S)NNC(=O)c1csc2ccccc12,0,0.20899354,13652 -25509,Nc1[nH]ncc1N=Nc1ccc(Cl)cc1,0,0.3851876,6080 -25529,COc1cccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1,0,0.55518186,2742 -25532,Fc1cccc(Cl)c1CNC(c1ccccc1)c1ccccc1,0,0.6077347,2025 -25535,CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.3464291,7264 -25537,COc1cccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)c1,0,0.12955737,19213 -25546,CN1C(=O)C2(C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21,0,0.4643664,4272 -25555,Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)C(C)(C)C)SC2,1,0.7355117,810 -25579,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C(C)=O)cc2)c(Br)c1,0,0.30019706,8977 -25582,N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1,1,0.7308783,850 -25611,CCNC(=S)N/N=C/c1cc(Br)cc(Br)c1OC,0,0.54618007,2865 -25634,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC,0,0.22178848,12926 -25638,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.5146723,3336 -25644,Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-],0,0.19592042,14526 -25653,CN(C(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccc1,0,0.4308301,4957 -25655,Cc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3,1,0.88452625,88 -25679,O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1,1,0.45568436,4446 -25680,CCN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(OC)cc1,0,0.7440625,753 -25683,Cc1ccc2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1,0,0.82620144,289 -25717,CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21,0,0.3460004,7281 -25723,Cc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.19458987,14616 -25731,CC(C)(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2)cc1,0,0.6534241,1517 -25753,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.43142056,4944 -25755,COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1,0,0.52008146,3272 -25765,CCc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.3994223,5704 -25814,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-],0,0.5845395,2365 -25817,CCOC(=O)COc1ccc(C)cc1-c1ccno1,0,0.2893893,9404 -25820,CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.658776,1469 -25845,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.29012597,9372 -25854,CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1cccc(C)c1,0,0.43993026,4757 -25882,Cc1nc2sccn2c(=O)c1Cl,0,0.2853511,9576 -25910,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl,0,0.17725883,15828 -25917,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1C,0,0.1028867,21067 -25918,CC1=Nc2cccc3cccc(c23)N1,0,0.46323067,4296 -25942,Cc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1,0,0.33989257,7511 -25949,O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1,0,0.654532,1504 -25960,C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)c(Br)c1,0,0.30722877,8708 -25994,CCCCNC(=S)NNC(=O)c1sccc1C,0,0.2082245,13692 -26000,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2cccc(C)c2)n1,0,0.6725294,1344 -26010,COc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1,0,0.14169924,18359 -26020,Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)c(C)c1,0,0.6547353,1502 -26034,Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-],0,0.5403622,2952 -26042,Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C,0,0.19863348,14343 -26072,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1,0,0.24277864,11737 -26085,CS(=O)(=O)N(CC(=O)N/N=C/c1cccs1)c1cccc(Cl)c1Cl,0,0.28732517,9493 -26091,C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.36245084,6748 -26093,COc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.32672,7936 -26147,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC,0,0.7077434,1044 -26150,Cc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1,1,0.57339096,2503 -26153,Cc1ccc([N+](=O)[O-])c2cccnc12,0,0.30736676,8705 -26161,O=C(CCCl)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.84649193,201 -26172,CCn1ncc(/C=C/C(=O)NCc2cnn(C)c2C)c1C,0,0.18544762,15258 -26221,CC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1,0,0.30561626,8774 -26223,CN1CCN(NC(=O)c2cccc(F)c2)CC1,0,0.12597373,19491 -26244,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.099922,21268 -26246,CC(C)/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.39057043,5935 -26259,Cc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1,0,0.38750586,6020 -26262,Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.27228326,10198 -26270,Cc1ccc(/C=C/C(=O)N2CC(C)CC(C)C2)o1,1,0.41984907,5209 -26274,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccc(C)s1,0,0.36089268,6816 -26285,C=CCOc1ccc(CNC(C)(C)CO)cc1OC,0,0.26487857,10560 -26317,CCSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.24886848,11393 -26372,CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)cc2)nc1N,0,0.41428563,5328 -26420,COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1,0,0.5760653,2465 -26460,CC(C)Cc1oc(C(=O)O)cc1CN,0,0.13820042,18589 -26461,O=c1[nH]c(CO)nc2c1oc1ccccc12,0,0.42173234,5159 -26490,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.1617123,16939 -26515,COc1cc2c(cc1OC)CN(C(C)C(=O)Nc1ccc(NC(C)=O)cc1)CC2,0,0.29674715,9106 -26536,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.07001624,22803 -26568,CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1,0,0.50515205,3485 -26584,Cc1ccc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)c1,0,0.27473488,10062 -26605,Cc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2C#N)Nc2ccccc23)cc1,0,0.75337255,701 -26614,O=C(NC1CC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.21980864,13050 -26621,Oc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.8607735,159 -26622,Cn1c(N)c(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.66932315,1368 -26623,COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.28094077,9767 -26631,Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)no1,0,0.4262145,5056 -26661,CSCCC1NC(=O)N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1=O,0,0.15803386,17210 -26667,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C,0,0.611596,1953 -26671,CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1,0,0.17519902,15978 -26680,O=C(O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.17211182,16219 -26683,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12,0,0.6352683,1697 -26690,COc1ccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.18498805,15293 -26694,Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O,0,0.42123553,5174 -26708,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1cccc(Cl)c1,0,0.22015749,13017 -26710,Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1,0,0.4687626,4172 -26718,CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccccc2Cl)c1,0,0.1937753,14667 -26725,CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccccc3OC)C2=O)cc1,0,0.25180864,11229 -26735,COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.3977485,5743 -26738,CCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N,0,0.43828014,4792 -26745,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1,0,0.37531218,6384 -26747,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1,0,0.27661327,9963 -26752,COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.7871031,485 -26768,COC(=O)NNC(=O)COc1ccc(Br)c(C)c1,0,0.15814339,17204 -26772,Cc1ccccc1,0,0.24145085,11806 -26789,CN(CCCl)CCCl,0,0.29101384,9343 -26797,O=CCCCC=O,0,0.59546936,2197 -26816,C=CCNC(N)=S,0,0.1868435,15154 -26821,CCCC(O)C(CC)CO,0,0.23642464,12100 -26829,CCCC(C)(COC(N)=O)COC(N)=O,0,0.15049636,17729 -26843,CCCCCCCC(=O)O,0,0.17793213,15782 -26867,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0,0.234092,12218 -26877,CNC(=O)Oc1cccc2ccccc12,0,0.23127617,12394 -26879,CCCCCl,0,0.19125785,14849 -26886,COc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.20494086,13924 -26887,CSc1ccc(CNc2ccc(Cl)cc2)cc1,0,0.58929306,2287 -26888,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2,0,0.75314426,702 -26891,COc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)cc1Cl,0,0.6683098,1379 -26934,CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S,0,0.49410114,3683 -26945,Cn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S,0,0.20123306,14159 -26948,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1,0,0.57311314,2507 -26951,CCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N,0,0.6810068,1274 -26958,CCCc1nc(N)sc1C(=O)OCC,0,0.21552894,13268 -26980,Cc1cccc(C)c1-n1nnnc1C(C)(C)N=Cc1ccc(Cl)cc1,0,0.6524426,1530 -26994,COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])c1,0,0.2837523,9639 -27007,CCOC(=O)C(NCc1ccco1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.15757413,17247 -27019,CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(C)c2)c(C)cc1C,0,0.26317832,10643 -27050,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,0,0.4704394,4137 -27065,O=C1Cc2ccccc2Sc2ccccc21,0,0.5454275,2876 -27100,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])c1OC,0,0.3400296,7503 -27110,CCn1nnc(NC(c2ccc(F)cc2)P(=O)(OC(C)(C)C)OC(C)(C)C)n1,0,0.20845692,13680 -27111,COc1cccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)cc2OC)c1,0,0.72085226,933 -27114,CCc1ccccc1NC(=O)C1C(c2ccccc2)C1(Cl)Cl,0,0.43674052,4833 -27118,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1,0,0.24170022,11795 -27129,CC(=O)/C(=N/Nc1ccccc1C)N1CCOCC1,0,0.054202814,23255 -27186,Cc1c(C(=O)CN2CCSCC2)c2ccccc2n1C,0,0.2770098,9940 -27197,COCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12,1,0.86851835,135 -27247,COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F,1,0.6450726,1589 -27262,Cc1ccc(/C=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1,0,0.5484793,2826 -27268,O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.43800843,4798 -27285,COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)cc1,0,0.25289527,11160 -27311,O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.72662413,889 -27312,Cc1ccc2cc(COC(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.18151364,15517 -27336,Cc1ccc(C(=O)Nn2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.7211007,930 -27338,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.78385085,506 -27372,O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccc(Cl)cc1,0,0.74070704,776 -27382,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCO,0,0.26321974,10642 -27389,CCc1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.43835598,4790 -27410,Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1,0,0.6372158,1666 -27411,COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1,1,0.94334704,11 -27423,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.1510612,17690 -27429,N#CC1=C(N)N(c2ccc(F)cc2)C(=O)C1,0,0.3375937,7587 -27438,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.25208357,11206 -27454,N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(O)cc1,0,0.31524587,8374 -27529,COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1OC,0,0.217501,13153 -27539,COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.18471289,15312 -27560,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)c(OC)c1,0,0.38497493,6084 -27602,Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.16142495,16970 -27658,CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1,0,0.38815972,5999 -27700,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F,0,0.49789283,3619 -27715,CCOC(=O)Cn1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1=O,0,0.4567461,4426 -27731,Cc1cccc(Cn2c(C(C)(C)C)cc3cccnc32)c1,0,0.59278077,2240 -27733,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1,0,0.7281465,873 -27748,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)c(Cl)c1,0,0.824871,295 -27750,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccccc2C)n1,0,0.38773385,6013 -27773,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1,0,0.58517957,2350 -27777,CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.41353154,5347 -27789,Cc1ccccc1C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.30618095,8752 -27790,Cc1cccc(C(C#N)c2nc3ccccc3nc2C(F)(F)F)c1,0,0.8193886,318 -27804,O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1)CS2,0,0.55936986,2693 -27820,N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccc(F)cc1,1,0.87120813,128 -27834,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1,0,0.47417846,4064 -27869,O=S(=O)(Cc1ccccc1)c1ccccc1-c1nnc(-c2ccccc2)o1,0,0.5752324,2471 -27876,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(C(C)(C)C)cc2)n1,0,0.5222582,3239 -27913,Cc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1,0,0.61271566,1938 -27921,Cc1cc(C)n(Cc2ccc(Cl)cc2Cl)c(=O)c1S(=O)(=O)c1ccccc1,0,0.64863276,1561 -27956,O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1,0,0.7278434,877 -27959,Cc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.6656159,1408 -27984,Cc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.47087657,4130 -28011,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Oc2ccccc2)n1,0,0.6545683,1503 -28019,O=C(NNc1nc2ccccc2nc1C(F)(F)F)c1ccccc1,0,0.5599626,2684 -28029,CCC(C)NC(=O)c1cn(-c2cccc(C)n2)cn1,0,0.10139187,21161 -28048,COc1cccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)c1,0,0.4983371,3609 -28067,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1,0,0.6878727,1205 -28068,Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.24485451,11618 -28074,Cn1c(Cl)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21,0,0.7720233,573 -28096,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1,0,0.7607566,652 -28101,COc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.23980924,11907 -28116,CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl,0,0.3033398,8867 -28158,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccccc1,0,0.63206536,1728 -28162,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)cc1,0,0.37079304,6503 -28196,COC(=O)c1nc2cc3c(cc2c(C)c1C(=O)OC)OCO3,0,0.43023965,4967 -28206,Nc1ccc(C#Cc2ccccc2)cc1,0,0.47365478,4076 -28210,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1,1,0.95525336,7 -28235,Cc1ccccc1CS(=O)(=O)c1snnc1C,0,0.48051378,3960 -28244,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,1,0.590225,2277 -28247,O=c1c(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cccn1Cc1ccccc1,0,0.6696785,1362 -28254,Clc1ccc2[nH]c(-c3ccccc3)cc2c1,0,0.6833678,1248 -28256,CN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.25152403,11239 -28267,FC(F)(F)c1cc(Oc2ccccc2)nc(-c2ccccn2)n1,0,0.6209678,1859 -28284,Cc1ccc(CONC(=O)/N=C/N(C)C)cc1,0,0.29346025,9237 -28287,FC(F)(F)c1cccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1,0,0.67671514,1308 -28296,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.17606191,15916 -28309,Nc1c(-c2ccc(Cl)cc2)cnc2ncnn12,0,0.42543155,5074 -28311,Clc1cccc(Oc2cnc3ccccc3n2)c1,0,0.4263888,5051 -28318,C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.33540875,7665 -28323,CCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1-c1ccccc1,0,0.61205226,1947 -28328,N#Cc1ccc(Oc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1,0,0.5652642,2616 -28345,COC(Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1)OC,0,0.25974667,10840 -28349,O=C1CCN(C(=O)Nc2cccc(Cl)c2)N1,0,0.1726664,16163 -28372,COC(=O)Cc1c(O)ccn(Cc2ccc(F)cc2)c1=O,0,0.25122115,11257 -28376,COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,0,0.44165242,4722 -28389,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1c(Cl)cccc1Cl,0,0.63552403,1695 -28412,Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1,0,0.4260334,5059 -28413,C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.17683978,15862 -28426,CCOC(=O)C(=CNc1cccc(N)n1)C(=O)OCC,0,0.30509582,8799 -28429,c1ccc(-c2nnc3n2CCCC3)cc1,0,0.13814914,18596 -28452,CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC,0,0.34097782,7471 -28457,Cc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1,0,0.1890231,15008 -28485,COc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1,0,0.58427507,2369 -28516,c1cncc(-c2nc3ccccc3[nH]2)c1,0,0.3246949,8010 -28519,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1,0,0.26487112,10561 -28520,S=C(Nc1ccccc1)N1CCCCCC1,0,0.19927967,14297 -28535,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.1739577,16064 -28538,CCCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.74419093,752 -28574,O=C1NC(=Nc2cccc(Cl)c2)SC1Cc1cccc(Cl)c1Cl,0,0.7717059,575 -28577,O=C(CNC(=O)c1ccccn1)N/N=C/c1ccccc1,0,0.1272646,19402 -28613,CCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.12688875,19431 -28619,CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCC(C)C2,0,0.49411646,3682 -28621,COc1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)cc1,0,0.22227192,12903 -28628,CC(C)C1NC(=S)N(Cc2ccccc2)C1=O,0,0.24916461,11377 -28636,Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1,0,0.47924265,3979 -28645,CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.7504227,714 -28675,CC(C)(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,1,0.38376448,6123 -28692,CCCC(=O)Nc1sc(C)c(C)c1C(=O)Nc1cccc(C)c1,0,0.6644518,1422 -28703,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1,0,0.16266528,16861 -28715,O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1,0,0.1259291,19495 -28726,Cc1ccsc1C=C1C(=O)c2ccccc2C1=O,0,0.7296615,863 -28727,N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1Br,0,0.8853812,87 -28731,COc1ccc(CC(=S)N2CCOCC2)cc1OC,0,0.07775757,22478 -28733,Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1,0,0.32524768,7994 -28741,O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1,0,0.7666636,611 -28743,Cc1cc(C)nc(/N=C(\N)Nc2ccc(C)c([N+](=O)[O-])c2)n1,0,0.32768577,7903 -28750,Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1,0,0.63708514,1670 -28761,CC(C)NC(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.32423767,8021 -28772,O=C(NCCN1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.13495561,18804 -28774,O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.5223299,3237 -28811,COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],1,0.89404166,65 -28815,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCCCC1,0,0.14724249,17947 -28816,FC(F)(F)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1,0,0.6401549,1637 -28825,Cc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-],0,0.13336952,18922 -28850,O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccccc1,0,0.8321261,257 -28855,CNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.26860285,10364 -28865,COCC(=O)NC1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.09848901,21370 -28889,Cc1ccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)cc1C,0,0.39728662,5755 -28914,Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1,0,0.40160963,5650 -28926,Cc1cccc(C)c1NC(=O)CSc1nc(C)c(CC(=O)c2ccc(Br)cc2)c(C)c1C#N,1,0.70203006,1093 -28943,CC(C)c1nnc(-c2ccc(Cl)cc2)c(N(C)C)n1,0,0.5476966,2843 -28952,COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccc(C)cc5)nnc4c23)cc1,0,0.37682056,6338 -28960,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,0,0.32954556,7843 -28969,Cc1cnn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c1,0,0.27520856,10037 -28978,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3Cl)nc12,0,0.69087166,1170 -28981,COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)cc1Cl,0,0.6016812,2113 -28989,CCC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(=O)Nc4nccs4)cc3)n2CC)cc1,0,0.22126515,12958 -28991,CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(OC)c1,1,0.8176624,327 -28999,Cc1ccc(-c2cc(C(=O)NN=C3CCCC3)c3ccccc3n2)cc1,0,0.78895944,475 -29030,Cc1ccccc1NC(=O)c1onc2c1CCCC2,0,0.23807596,12010 -29033,CCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.25346607,11128 -29041,CNc1oc(-c2ccc(C)cc2)nc1P(=O)(c1ccccc1)c1ccccc1,1,0.7929423,448 -29064,CCc1cc(-c2n[nH]c(=S)n2N)n(C)n1,0,0.13070828,19121 -29065,Cc1cc(OC(=O)c2ccc(Cl)cc2)cc(=O)n1C,0,0.27536267,10029 -29067,O=P(Nc1ccccc1)(Nc1ccccc1)Oc1cccc(Cl)c1,0,0.5498677,2803 -29074,CCCCCCCC(=O)N/N=C/c1ccco1,0,0.50256497,3537 -29079,COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.39478496,5830 -29082,CCOc1cc(CNCc2cccs2)cc(Br)c1OC,0,0.50001794,3583 -29100,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1,0,0.23222308,12330 -29121,O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1,0,0.4017565,5646 -29136,Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CC(C)(C)C2,0,0.6001163,2132 -29139,Cc1ccc(/C=C/c2nnc(-c3cccc(C)c3)o2)cc1,0,0.80524564,390 -29162,Cc1cccc(-n2c(C)nc3sccc3c2=O)c1,0,0.26355034,10628 -29165,C=CCn1c(=O)c(C=Nc2cccc([N+](=O)[O-])c2)c(O)n(CCCC)c1=O,0,0.6075052,2029 -29168,CCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.1007104,21213 -29175,CCCCCNCc1ccc(Br)cc1,0,0.3649268,6675 -29203,CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OCC,0,0.28204638,9715 -29211,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.13802917,18601 -29220,CCCCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OCC,0,0.1713074,16281 -29223,CCCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC,0,0.25682342,10965 -29252,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1,0,0.15970147,17102 -29253,CCCC(=O)NNC(=O)Nc1ccccc1,0,0.16675965,16578 -29263,CCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.2473978,11481 -29264,COc1cccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1,0,0.17982356,15646 -29279,CCOCC(=O)Nc1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl,0,0.2581786,10901 -29309,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-],0,0.5202868,3268 -29310,CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1,0,0.7630929,640 -29327,COc1ccccc1Nc1nc(-c2sc(NC(=O)CC(C)C)nc2C)cs1,0,0.69022226,1177 -29331,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC,0,0.16562727,16666 -29339,CCCCNC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O,0,0.111847185,20500 -29378,Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.75824416,667 -29388,COCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.08213044,22251 -29389,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.6219563,1842 -29397,COc1ccc(C(=O)NC(=S)NNC(=O)CCc2ccccc2)cc1,0,0.3410392,7470 -29401,Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1,1,0.18482289,15304 -29402,COc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.16283062,16847 -29405,CCCCN(CCCC)CCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.2040386,13988 -29408,O=C(NCCCCc1ccccc1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.33199105,7756 -29423,CCCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.123890206,19640 -29452,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.067052886,22912 -29462,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccccc1O,0,0.19716612,14426 -29492,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.75117224,711 -29499,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1,0,0.81844246,323 -29502,Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.7949038,437 -29525,CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.15370683,17519 -29539,C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O,0,0.17632003,15904 -29561,Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-],0,0.8784007,106 -29580,COCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.2755718,10018 -29602,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.14323458,18254 -29618,C/C(=N\Nc1nccnc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.41439894,5324 -29641,CCC(CO)Nc1ccc([N+](=O)[O-])c2cccnc12,0,0.32216525,8100 -29650,Cc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1,0,0.3780422,6300 -29661,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1,0,0.17504628,15989 -29667,COCCCNC(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.29276198,9267 -29685,O=C1CC(c2ccccc2F)c2cc3c(cc2N1)CCC3,0,0.60709333,2038 -29726,Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1,0,0.47249988,4091 -29752,CC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21,0,0.70982015,1029 -29755,COc1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1OC,0,0.25080338,11271 -29764,COc1ccccc1NC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.48237136,3913 -29779,O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1,0,0.35806525,6917 -29781,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)c1,0,0.18109177,15548 -29819,Cc1cc2nc(C3CCCN(C(=S)Nc4ccccc4)C3)[nH]c2cc1C,0,0.54876083,2822 -29831,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,1,0.15381904,17510 -29879,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccs2)cc1OC,0,0.39511397,5824 -29889,Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-],0,0.33581796,7647 -29900,Cc1cccc(C(=O)NC(NCc2ccco2)C(Cl)(Cl)Cl)c1,0,0.35466582,7006 -29926,CC(C)(C)Nc1nc(NN)nc(NC(C)(C)C)n1,0,0.44655052,4631 -29927,C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1,1,0.7382811,792 -29931,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.54316854,2913 -29937,Cc1ccc(C)c(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.6111424,1963 -29946,COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1,0,0.69587636,1132 -29954,O=C(NCCCn1ccnc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.057544217,23181 -29966,NNC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.8238132,297 -29977,O=C(CC(=O)N/N=C\c1c(Cl)cccc1Cl)NCc1ccccc1,0,0.30957082,8613 -29981,COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccccc1C,0,0.79174626,457 -29989,Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3C)CC2)n1,0,0.07260706,22689 -29994,Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)Cc2ccccc2)cc1,0,0.26364094,10620 -30000,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ncccc2C)cc1,0,0.6163511,1903 -30022,COc1ccc(CCNCc2ccc(SC)cc2)cc1,0,0.4975433,3626 -30023,S=C(Nc1ccccc1)N1CCCCC1,0,0.19927967,14298 -30035,CC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.1790774,15703 -30040,CCC(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.16147022,16965 -30046,O=C(Cc1ccccc1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1,0,0.26728904,10425 -30098,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.18742259,15111 -30106,CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccccc1,0,0.39741278,5751 -30112,CCCCC(=O)N/N=C(\C)CC(=O)Nc1cc(Cl)ccc1OC,0,0.12978554,19199 -30118,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cc(C)ccc4nc3s2)c1,0,0.73650074,802 -30121,O=[N+]([O-])c1c(Nc2ccccc2)ccc2nonc12,0,0.48315006,3894 -30126,CCCC(=O)NC(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl,0,0.20460296,13950 -30136,COCCN(Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)Nc1ccccc1,0,0.65743923,1476 -30142,CNC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.15153283,17655 -30151,COc1ccc(NC(=O)c2sc(NC(=O)COc3ccccc3)nc2C)cc1,0,0.47845364,3999 -30166,CC(C)CNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.7494281,718 -30167,COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1,0,0.44042107,4746 -30181,CC(/C=N\NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1,0,0.6813124,1270 -30184,CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C,0,0.46792117,4186 -30197,C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.7581712,668 -30207,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1,1,0.78149325,521 -30232,COCCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3,0,0.6854419,1224 -30235,Cc1ccnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1,0,0.4758209,4041 -30237,CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,0,0.37342936,6429 -30242,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1,0,0.30876982,8648 -30265,COc1ccc(C(=O)NC2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.11192554,20491 -30297,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1OC,0,0.08165088,22274 -30302,CCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.21799047,13127 -30305,CCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1,0,0.21146712,13491 -30348,Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.6541645,1512 -30385,CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1,0,0.74982756,716 -30391,Cc1ccc(C)c(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)c1,0,0.3493982,7173 -30402,CC(=O)Nc1c(NCC(C)C)c2ccccc2oc1=O,0,0.24389447,11669 -30411,COc1ccc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc1,0,0.49578226,3653 -30424,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc(OC)c1OC,0,0.25320148,11138 -30427,Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)cc1,0,0.38251787,6161 -30432,C=CCc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1O,0,0.51193947,3389 -30439,CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.15893486,17162 -30447,COc1cc(CNCc2ccccn2)ccc1OCc1cccc(Cl)c1,1,0.633373,1717 -30459,COc1cccc2cc(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)c(=O)oc12,0,0.848574,196 -30484,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccccc1,0,0.18442796,15339 -30492,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1,0,0.62994415,1749 -30493,CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.2550142,11043 -30519,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.20804171,13705 -30521,CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2,0,0.31611514,8342 -30537,Cc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.20021497,14218 -30539,CCN(CC)NC(=S)Nc1ccccc1,0,0.2612998,10747 -30546,CCOC(=O)/C(C#N)=C\c1ccc(CC)s1,0,0.42471978,5090 -30548,O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1,0,0.7441953,751 -30587,COc1cc(SC)ccc1C(=O)NCc1ccc(C)cc1,0,0.23184171,12359 -30597,O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.1382898,18584 -30598,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)/C=C\C(=O)O)CC1,0,0.3130758,8462 -30606,Cc1cc(C)c2c(N=NN(C)C)[nH]nc2n1,0,0.3428133,7400 -30624,CCCC1=[N+](CC(=O)c2ccccc2)CCn2c(C)ccc21,0,0.37850675,6280 -30693,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc(Cl)cn1,0,0.6032586,2101 -30720,Cc1ccc(-c2c(C#N)c(N)n(-c3ccccc3)c(=O)c2C#N)cc1,0,0.60907453,2001 -30734,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1C)C1CC1)c1nnnn12,0,0.49089676,3741 -30744,COc1ccc2nc(N3C(=O)CC(Cc4ccc(Cl)cc4)C3=O)sc2c1,0,0.46137452,4329 -30789,CCc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.19762798,14391 -30795,Cc1ccc2cc(C=C(C#N)C#N)c(N3CCCCC3)nc2c1,0,0.85798347,166 -30799,C=CCNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.71778584,953 -30810,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2,0,0.5049484,3493 -30815,COc1ccc(N=C2S/C(=C\c3cc(C)n(C)c3C)C(=O)N2CC(C)C)cc1,0,0.819837,315 -30848,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cc(C)ccn2)cc1,0,0.58161676,2404 -30863,COc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1,0,0.22589748,12695 -30870,Cc1ccc(C(=O)Nc2c(-c3cccs3)nc3cc(C)ccn23)cc1,0,0.6082611,2014 -30881,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1,0,0.15329579,17542 -30910,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.41570213,5295 -30917,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccccc2)S1,0,0.30211705,8913 -30921,COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.22144352,12946 -30934,CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1,0,0.6264895,1784 -30935,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,0,0.26695916,10445 -30938,CC(C)n1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.047629945,23364 -30949,O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,1,0.871647,124 -30983,Cc1ccc(C)c(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1,0,0.36115396,6799 -30998,Cc1ccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,0,0.24526544,11603 -31015,NC(=O)c1ccc(C(F)(F)F)n(Cc2cccc(Cl)c2)c1=O,0,0.3543977,7015 -31017,C=CCNCC(=O)NN=C(c1ccccc1)c1ccccc1,0,0.31620467,8337 -31022,CC(C)(C)c1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.39783922,5742 -31028,Fc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.20574442,13869 -31033,O=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.3610242,6805 -31066,Cc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.22073397,12985 -31079,CC(C)n1nnnc1-c1cccc(Cl)c1,0,0.26847023,10369 -31081,COc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1,0,0.73342526,825 -31105,O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1,0,0.6895401,1187 -31111,O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1,0,0.6216342,1851 -31114,O=C(NCc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1,0,0.64462763,1597 -31146,Cc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1,0,0.4780463,4007 -31147,O=C(NC(=S)Nc1cccc2cccnc12)c1ccccc1,0,0.3117601,8506 -31166,O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2)C1,0,0.24908805,11381 -31171,CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.2790648,9850 -31177,COCCCNC(=O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.3129419,8467 -31179,CCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F,0,0.59135664,2259 -31194,CCOC(=O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F,0,0.5423473,2927 -31210,CC(=O)c1ccc(Sc2ccccc2)cc1,0,0.40993306,5447 -31214,Cc1ccc(COc2coc(CO)cc2=O)cc1,0,0.33569577,7653 -31222,Clc1ccc(SCc2cc(-c3ccccc3)no2)cc1,0,0.5774951,2449 -31224,Clc1cccc(Cl)c1/C=C/c1nc2ccccc2[nH]1,0,0.90329653,52 -31235,COc1ccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)cc1,0,0.13971941,18482 -31264,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21,0,0.53556633,3025 -31286,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.2124651,13427 -31287,Cc1cccc(C)c1N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.5249008,3201 -31288,CCCn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.31259522,8476 -31289,CC(C)NC(=O)c1cccc(C(F)(F)F)c1,0,0.22304784,12857 -31300,O=C(Nc1cccc(F)c1)OC(CN1CCCCC1)C(F)(F)F,0,0.22885983,12527 -31308,CCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1,0,0.13092846,19101 -31319,CC1CCN(Cc2cnc(Cl)s2)CC1,0,0.21239115,13432 -31323,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(C)cc1)=N2,0,0.6363932,1684 -31335,O=C(Nc1ccccc1)c1n[nH]c(Cn2cncn2)n1,0,0.11891432,20005 -31347,Cn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O,0,0.48607734,3837 -31365,COC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C,0,0.39076716,5929 -31366,FC(F)(F)c1cccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0,0.77121603,579 -31406,COc1cnc(-c2ccccc2)nc1Oc1ccccc1C,0,0.6925581,1158 -31415,CCOC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.13994335,18469 -31446,CCCSc1nc(=O)n2cc(C)ccc2n1,0,0.24900894,11382 -31476,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.090392105,21832 -31486,O=C(Nc1ccccc1)OC(CN1CCCCC1)C(F)(F)F,0,0.36123413,6797 -31500,Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1,0,0.24412858,11655 -31504,COc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.39146888,5909 -31518,CN(C)/C=C/C(=O)c1ccc(F)cc1,1,0.58710736,2323 -31520,COc1ccccc1NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)ccc1=O,0,0.4296917,4977 -31523,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1,0,0.3210586,8144 -31529,Fc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1,0,0.14485969,18143 -31555,FC(F)(F)c1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.6596885,1458 -31565,CCOC(=O)n1c(=O)n(Cc2ccccc2Cl)c2ccccc21,0,0.44185102,4720 -31568,C=CCNC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.36059985,6831 -31587,CNc1ncc(C(=O)c2ccc(Cl)cc2)s1,0,0.46643272,4215 -31590,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccccc1,0,0.5492902,2813 -31591,Cc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1,0,0.31517515,8380 -31606,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1cccc(Cl)c1,0,0.39706358,5764 -31614,COc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,0,0.48355758,3885 -31636,CCC(CC)C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.1729292,16146 -31637,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.27305824,10159 -31654,Cc1cc(C)c(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.09987148,21274 -31698,O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1,0,0.18120527,15539 -31712,COc1ccc(S(=O)(=O)N2CC3CCCN3c3cc(C(F)(F)F)ccc32)cc1,0,0.47717023,4024 -31749,Cc1nc(-c2cccnc2)sc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.6107258,1970 -31753,CC(C)N=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.24698447,11504 -31754,CCCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.28996748,9379 -31756,C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.2995337,9005 -31768,COc1ccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1,0,0.7551695,685 -31810,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1,0,0.75979304,655 -31813,CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1,1,0.87913233,102 -31855,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.32539734,7987 -31884,NC(=O)NCc1ccc(Cl)cc1,0,0.1932002,14703 -31897,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(F)cc1Cl,0,0.53461385,3043 -31899,CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1,0,0.7307239,852 -31916,N#CCSc1sc(C#N)c(NC(=O)c2ccc(Cl)cc2)c1-c1ccccc1,0,0.71557975,975 -31920,O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1,0,0.6224838,1835 -31937,COc1ccnc(Oc2ccc3ccccc3c2)c1C#N,0,0.80291766,402 -31968,COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N,0,0.31503913,8390 -31971,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S,0,0.21240757,13429 -31989,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1cccc(C(F)(F)F)c1,0,0.61752176,1886 -32002,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)c(C)c1,0,0.544109,2898 -32018,CCS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)c(Cl)c1Cl,0,0.4029784,5600 -32019,CCOC(=O)c1c(-c2ccc(F)cc2)cn2ccccc12,0,0.592297,2245 -32033,CN(C)C=NC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5580403,2711 -32036,O=[N+]([O-])c1cccc(C(=Nc2cccc(Cl)c2)NO)c1,0,0.4734375,4077 -32038,Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1,0,0.60680604,2045 -32047,Cc1ccccc1N/N=C1\CCCNC1=O,0,0.23854291,11980 -32048,CNC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,0,0.1371986,18664 -32102,O=C(Nc1nc(=S)ss1)c1c(F)cccc1F,0,0.23972723,11914 -32103,Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1,0,0.6376423,1662 -32108,Clc1ccc(OCc2cc(-c3ccccc3)no2)c(Cl)c1,0,0.59299,2237 -32120,O=C(NNC(=O)c1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.22069694,12987 -32126,Cc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1,0,0.115782894,20226 -32133,COc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.4814414,3937 -32141,COc1nc(N=C(N)N)nc2c(C)cccc12,0,0.2647535,10570 -32167,Cc1cc2cc3c(N)[nH]nc3nc2cc1C,0,0.6285984,1757 -32175,Cc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C,0,0.5133134,3356 -32209,Nc1ccc(C2(c3ccc(N)cc3)C(=O)Nc3ccccc32)cc1,0,0.7068098,1051 -32239,CSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2,0,0.5280321,3147 -32247,Cc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)c1,0,0.8277373,279 -32257,C#CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.2945976,9181 -32261,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOC)O2,0,0.12530825,19543 -32276,C=CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC,0,0.19263817,14749 -32285,C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.24952497,11355 -32298,O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1Cl)CS2,0,0.5850601,2354 -32307,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccc(Cl)cc1,0,0.23832859,11993 -32364,O/N=C/c1ccccc1Oc1ccccc1,0,0.37946314,6244 -32387,Cc1ccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,1,0.8644302,146 -32389,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.4616588,4328 -32395,Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccccc2)n1,0,0.65059835,1550 -32408,CC(C)CC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.16383925,16768 -32413,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1,0,0.33491802,7673 -32422,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.17582782,15930 -32425,COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(Cl)c1,0,0.30006844,8984 -32426,Cc1ccc(F)cc1NC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.42980355,4975 -32445,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1,0,0.544047,2899 -32466,Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.78472537,499 -32472,COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O,0,0.7970625,431 -32481,O=C(O)c1sccc1SCc1ccc(Cl)cc1Cl,0,0.48144528,3936 -32483,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1,0,0.78928566,471 -32488,Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)n(-c2ccccc2)n1,0,0.4942042,3680 -32497,CCOc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CC2=O,0,0.33979377,7515 -32505,COc1ccccc1COC(=O)Nc1c(C)nn(C)c1Cl,0,0.27525863,10035 -32520,Cc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1,1,0.6777324,1295 -32541,CCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC,0,0.48565152,3849 -32546,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Cl)n1,0,0.3858567,6069 -32548,Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1,0,0.24646176,11528 -32550,Cc1cc(C)c(S(=O)(=O)c2c(C)cccc2C)c(Cl)n1,0,0.5895193,2285 -32559,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(C(F)(F)F)cc1,0,0.66233325,1436 -32562,CCCCCCC1NC(C(=O)O)CS1,0,0.2405281,11876 -32589,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)O,0,0.23584118,12130 -32600,Cc1nc2ccccc2cc1OCc1ccc(F)cc1,0,0.6404414,1630 -32608,Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1,0,0.20747952,13739 -32619,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl,0,0.39711884,5763 -32651,CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O,0,0.19897665,14323 -32652,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1,0,0.24139568,11810 -32658,CCCCCCCCn1cnc2c(N)c(C)c(C)cc21,0,0.78255856,516 -32663,CCOC(=O)C(=CNCC(=O)OC)C(=O)OCC,0,0.38816822,5997 -32681,N#CCSc1sc(C#N)c(NC(=O)c2ccccc2)c1-c1ccccc1,0,0.695428,1136 -32690,CNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.22178318,12928 -32697,c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1,0,0.6842471,1238 -32707,CC(=O)Nc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.28083298,9772 -32717,COc1cc(O)oc1C=Nc1ccc(Cl)cc1,0,0.5190045,3294 -32804,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1,0,0.3750103,6387 -32808,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1,0,0.14135583,18380 -32816,O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.43170488,4936 -32820,COCCCNC(=O)/C=C/c1ccc(Cl)cc1,0,0.16649154,16607 -32833,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(C)C2,0,0.60807836,2020 -32840,CCOC(=O)/C(C#N)=C\c1ccco1,0,0.35439613,7016 -32849,CC1CC(C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.33339486,7717 -32850,CCC1CCCCN1Cc1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.3199033,8186 -32872,Cc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1,0,0.36493793,6673 -32875,CC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.39167607,5901 -32884,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Cl)cc1,0,0.48688748,3818 -32926,COc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1,0,0.78964996,469 -32941,O=C(c1ccccc1)C1CN(c2ccccc2)CC1c1ccc(Cl)cc1,0,0.59201026,2254 -32950,O=C(/C=C/c1ccc(Cl)cc1Cl)NCCN1CCOCC1,0,0.2284433,12551 -32956,N#CCC(=O)NN=C1CCCCCCCCCCC1,0,0.20483069,13932 -32966,Cc1cccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)c1,0,0.80289257,404 -32973,CCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.19484666,14595 -32983,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1,0,0.11090042,20563 -32997,COc1ccc(C(=S)Nc2ccc(C)cc2)cc1,0,0.42124048,5173 -33002,Cc1cccc(NC(=S)c2nc3ccccc3s2)c1,0,0.6333606,1718 -33035,COc1ccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)cc1,0,0.33619386,7635 -33046,CCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.2323431,12320 -33059,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1,0,0.15469359,17452 -33063,COc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.49337,3695 -33066,Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cccc1[N+](=O)[O-],0,0.5849774,2356 -33073,CC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-],0,0.30058512,8963 -33086,O=C(OCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl,0,0.3754374,6380 -33088,Cc1ccccc1C(=O)NC(=S)NCC1CCCO1,0,0.16943838,16395 -33103,CCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1,0,0.6251625,1806 -33107,CC(C)(C)OC(=O)NNC1CC(=O)N(c2ccccc2F)C1=O,0,0.12690873,19429 -33110,CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1,0,0.7203821,936 -33112,CC(=O)Nc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.3111167,8543 -33128,C/C(=C\C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.2742466,10087 -33145,CC(C)Oc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.51808465,3302 -33146,COc1cc(C)ccc1OCCCOc1ccccc1Br,0,0.576353,2462 -33155,CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1,0,0.20832492,13687 -33161,O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1cccc(F)c1,0,0.25446892,11070 -33171,CCOC(=O)C1C(c2ccc(O)c(OCC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.24234894,11762 -33180,Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1,0,0.6339918,1711 -33183,Cc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.1685883,16445 -33186,CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.68347883,1245 -33190,O=C(NC1=NCCS1)c1sc2ccccc2c1Cl,0,0.48517388,3855 -33192,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.46181214,4324 -33219,O=C1CCN(C(=O)Nc2ccccc2)N1,0,0.13823527,18588 -33223,CN1CCC(=NNC(=O)CSCc2ccccc2)CC1,0,0.15571679,17381 -33254,CCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.38028604,6225 -33257,CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1,0,0.30392826,8841 -33262,Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])c1,0,0.5331911,3064 -33271,Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1,0,0.5352638,3032 -33288,O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccccc1)C2=O,0,0.18148173,15519 -33304,COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1,0,0.52700394,3168 -33311,C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.4070344,5499 -33347,CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc([N+](=O)[O-])cc1,1,0.7468739,735 -33350,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.24989311,11326 -33366,Cc1cc2c(cc1C)N(C(=O)CSC1=NCCS1)C(C)(C)c1ssc(=S)c1-2,0,0.58708245,2324 -33371,COC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.15586834,17367 -33383,O=C(O)/C=C/C(=O)Nc1ccc(F)cc1F,0,0.24298742,11723 -33386,CCCCNC(=O)/C=C/c1ccc(OC)c(Br)c1,0,0.17580144,15931 -33398,CC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,0,0.3712555,6487 -33424,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Br)s1,0,0.41736817,5258 -33444,COc1ccc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.6490529,1558 -33455,O=Cc1c(N2CCN(c3cccc(Cl)c3)CC2)nc2ccccn2c1=O,0,0.5366134,3000 -33463,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)c(C(=O)OCC)c1C,0,0.65238494,1532 -33477,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.52440685,3206 -33491,COc1ccc(NC(=S)Nc2ccccn2)c(OC)c1,0,0.2164084,13221 -33493,COc1ccc(OC)c(NC(=S)NN2CCOCC2)c1,0,0.19052356,14901 -33509,Cc1ccc(/C(N)=N/OC(=O)c2ccc(F)cc2)cc1,0,0.34590483,7286 -33510,COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1,0,0.64283425,1609 -33511,Cc1ccc(NC(CC(=O)c2ccccc2)c2ccc(F)cc2)cc1,0,0.5885813,2302 -33512,Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1,1,0.47744054,4018 -33524,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCO,0,0.09546733,21550 -33531,COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1,0,0.16329189,16814 -33543,CC(/C=N/NC(=O)c1ccncc1)=C\c1ccccc1,0,0.56516486,2618 -33547,Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.72568524,896 -33552,C=CCCCCCCCCC(=O)NN,0,0.20200254,14121 -33564,Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1,0,0.7940309,443 -33567,Cc1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1,0,0.27929,9839 -33578,CC(C)(C)c1ccc(OCC(=O)OCCNC(=O)c2cccnc2)cc1,0,0.21865892,13100 -33587,Cc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.5236736,3218 -33588,O=C(N/N=C/c1ccco1)c1ccc(Br)o1,0,0.118548736,20031 -33590,O=C(CO)N/N=C/c1ccccc1F,0,0.22729649,12611 -33593,O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.85784686,168 -33614,C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccnc1,0,0.57505226,2476 -33638,Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1,0,0.63133067,1737 -33648,CCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.20582378,13862 -33655,COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.35990018,6857 -33666,CC1CC(=O)NN=C1c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.3521865,7092 -33692,Cc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-],0,0.72325057,913 -33693,CCCCN(CCCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.6134664,1931 -33708,COc1ccc(/C=N/Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1OC,0,0.74138904,770 -33712,CCC(CC)NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.17353873,16087 -33727,Cc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N,0,0.6696091,1363 -33739,Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-],0,0.8292385,276 -33743,O=C(NCCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccccc1,0,0.22007278,13026 -33758,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(F)cc1,0,0.1505633,17723 -33795,Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1,0,0.2383436,11991 -33816,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1C,0,0.17234594,16194 -33822,O=C(/C=C/c1ccccc1)N/C(=C\c1ccco1)C(=O)NCCO,0,0.15513946,17418 -33839,Cc1ccccc1NC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.19403256,14652 -33861,O=C(NCCC1=CCCCC1)C(=O)NCc1ccccc1Cl,0,0.17116624,16289 -33869,Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-n2nc3ccccc3n2)c1,0,0.42127112,5171 -33877,S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,0,0.24758624,11466 -33887,COc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1,0,0.15747327,17254 -33892,CC(C)(C)C(=O)NC(=S)NCCc1ccccc1,0,0.19728164,14417 -33901,COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.3438629,7360 -33916,CCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.47951618,3973 -33918,CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,0,0.53928,2968 -33919,O=C(NNC(=O)C1COc2ccccc2O1)c1ccccc1,0,0.15666908,17314 -33942,C=CCc1ccccc1OCC(=O)OCCNC(=O)c1cccnc1,0,0.09537766,21556 -33950,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1,0,0.4487289,4582 -33953,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccccc2)CCCC1,0,0.70489234,1072 -33981,NC(=S)Nc1ccc(Oc2ccc(NC(N)=S)cc2)cc1,0,0.4134662,5352 -33985,Cn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.32189146,8113 -33996,CCOc1cc(CNCCO)cc(Br)c1OCc1cccs1,0,0.5293754,3125 -34003,Cc1cc(C)cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.29562792,9147 -34018,Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)o1,0,0.21504295,13296 -34023,N=C(N)SCc1cccc2ccccc12,0,0.40507212,5546 -34039,O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1,1,0.7576657,669 -34040,CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1,0,0.40082708,5670 -34045,Cc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1,0,0.35514042,6994 -34057,O=C(NC(=S)NCCc1ccccc1)c1ccccc1,0,0.24362406,11685 -34096,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1,0,0.26785466,10399 -34106,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Cl,0,0.3354129,7664 -34126,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1,1,0.60859364,2009 -34166,Cc1ccccc1-c1cc(C(=O)n2cccn2)c2cc(Cl)ccc2n1,0,0.71938455,944 -34167,CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3,0,0.78663206,487 -34183,CCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccc(Cl)cc1,0,0.7940298,444 -34194,COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.5870802,2325 -34196,CC(=O)N(C)C1=C(O)c2ccccc2C(=O)C1=O,0,0.3804951,6220 -34202,CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1,1,0.8300388,269 -34206,COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1,0,0.42262986,5139 -34256,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.12726498,19401 -34259,Cc1cc(C)c(NC(=O)c2ccccc2CCc2ccccc2)c(C)c1,0,0.4359041,4851 -34305,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.41582304,5289 -34312,O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1Cl,0,0.34075415,7477 -34326,COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.49849695,3607 -34328,COc1cc(NC(=S)NN2CCOCC2)cc(OC)c1,0,0.18924204,14995 -34335,CCc1ccc(CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.22697075,12626 -34338,CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(OC)cc1,0,0.6020995,2106 -34350,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccccn1,0,0.083312884,22196 -34362,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1,0,0.38623437,6061 -34371,O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)C1=NCCN1,0,0.41828972,5233 -34386,S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccccc1,1,0.5642658,2630 -34395,CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1,0,0.286892,9514 -34397,O=C(NCc1cccnc1)c1sc2cc(Cl)ccc2c1Cl,0,0.60102946,2125 -34401,NC1=NC(=O)C(Cc2cc(Cl)ccc2Cl)S1,0,0.56919587,2547 -34432,Cc1ccc2nc(Nc3ccccc3O)nc(-c3ccccc3)c2c1,0,0.89460224,64 -34435,Cc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1C,0,0.30836493,8667 -34439,Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1,0,0.49500364,3666 -34442,COc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.14593048,18063 -34463,CCNC(=S)NCc1ccc(Cl)cc1,0,0.2749411,10053 -34471,CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C,0,0.19807366,14365 -34473,CCOC(=O)N1CCN(C(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1,0,0.13448878,18838 -34496,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCc2ccccc21,0,0.15626743,17338 -34505,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Br)cc1,0,0.24083775,11842 -34517,Cc1cccc(NC(=S)NNC(=O)c2ccco2)c1,0,0.24846831,11415 -34524,N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,0,0.16249552,16878 -34525,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1C,0,0.2557307,11020 -34531,CCNc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-],0,0.37236845,6452 -34561,CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1,0,0.22542216,12727 -34570,S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.3593595,6868 -34573,CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl,0,0.15724398,17273 -34574,COCCCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.07662034,22528 -34606,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cs1,0,0.48329186,3892 -34607,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccccc1,0,0.5495032,2807 -34622,CCc1ccc(/C(C)=N/Nc2cc(Cl)nc(C)n2)cc1,0,0.49130762,3733 -34631,C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc([N+](=O)[O-])c1,0,0.39154455,5906 -34633,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1F,0,0.33719876,7598 -34636,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F,0,0.5032655,3523 -34640,Cc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1,0,0.24671052,11519 -34646,CC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.29167512,9316 -34670,CCCNC(=S)Nc1ccc(Br)cc1,0,0.29173356,9310 -34678,CCNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OCC)cc2)C1=O,0,0.15519203,17414 -34689,CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1,0,0.24445899,11638 -34708,S=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl,0,0.5775685,2446 -34721,Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.4942285,3679 -34744,COc1cccc(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1,0,0.72738785,882 -34751,Cn1ccnc1SCc1ccc([N+](=O)[O-])cc1,0,0.12972116,19202 -34753,Cc1ccn2c(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])c(C)nc2c1,0,0.5367147,2999 -34757,CNC(=S)NNC(=O)COc1cccc(C)c1C,0,0.1939042,14657 -34771,CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C,1,0.8910539,75 -34773,CCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1,0,0.26113895,10759 -34775,Cc1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.3303775,7813 -34790,O=C(NNC(=O)C1CCCO1)c1ccccc1Cl,0,0.17039624,16342 -34798,CCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1,0,0.66252965,1434 -34810,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,0,0.12251739,19752 -34811,Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c(C)c1,0,0.50158155,3555 -34840,Cc1cccc(C(=O)OCC(=O)Nc2nccs2)c1,0,0.11621715,20199 -34841,COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC,0,0.49963656,3588 -34862,Fc1ccc(N2N=C(c3cccs3)CC2c2ccco2)c(F)c1,1,0.80670714,383 -34863,c1ccc(C[n+]2csc3ccccc32)cc1,1,0.36017498,6846 -34866,CCCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.4687553,4173 -34911,C(=C/c1ccccc1)\C=N\N1CCN(c2ccccn2)CC1,0,0.4366085,4836 -34915,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.3452003,7312 -34918,CCCn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.28692123,9511 -34921,Cc1cc(NCc2ccccn2)ccc1Br,0,0.35789952,6924 -34927,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccccn1,0,0.6301374,1746 -34932,CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OS(C)(=O)=O,0,0.31407845,8426 -34947,CCCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1,0,0.6867049,1216 -34949,CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.22518335,12736 -34950,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.22921076,12514 -34957,Cc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2C)cc1C,0,0.18296671,15408 -34960,Cc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1O,0,0.20906155,13645 -34991,O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(Br)cc1,0,0.34863645,7204 -34994,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1F,0,0.27625296,9984 -34996,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.05605504,23213 -35026,CCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-],0,0.2548768,11053 -35041,CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.1354926,18773 -35048,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2Cl)o1,1,0.5365126,3002 -35072,COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br,0,0.29672047,9107 -35079,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1N,0,0.70786345,1043 -35107,COc1ccccc1NC(=S)Nc1ccccc1F,0,0.28515455,9583 -35122,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccs1,0,0.41488883,5314 -35124,S=c1[nH]nc(-c2ccco2)n1/N=C/C=C/c1ccccc1,0,0.5857512,2341 -35145,COc1ccc(C(=O)C(OC(=O)c2ccccc2)c2ccccc2)cc1,0,0.3756234,6375 -35153,CN(C)CCNC(=S)Nc1cccc(Cl)c1,0,0.22138578,12949 -35154,CC(C)N1C(=O)S/C(=C/c2cccnc2)C1=O,0,0.47170943,4106 -35165,O=C(Nc1ccccc1Oc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.35155374,7115 -35166,Cc1c(Br)ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1C,0,0.10614734,20871 -35178,COc1cccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.12045434,19897 -35191,CSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.78053385,525 -35213,COc1cccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O,0,0.43153965,4940 -35217,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.7268261,886 -35222,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.24941911,11362 -35268,Cc1cc(OCCN2CC(C)OC(C)C2)ccc1[N+](=O)[O-],0,0.2360033,12122 -35279,Cc1cc(NC(=O)c2ccccc2Cl)c(C(C)C)cc1O,0,0.59543806,2198 -35292,CC(=O)Nc1ccccc1C(=O)C(=O)O,0,0.18066072,15579 -35295,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.22564259,12714 -35308,CCC(C)(C)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.26840934,10377 -35315,O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.6125388,1941 -35318,COc1ccc(C2CC(C)=NN2C=O)cc1OC,0,0.3344756,7686 -35322,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2,0,0.3964845,5778 -35340,COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2cccs2)C1=O,0,0.6339891,1712 -35354,C=CCc1ccc(OCCOCCOc2cccc3ccc(C)nc23)c(OC)c1,0,0.8116032,354 -35381,COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O,1,0.7997328,417 -35387,COc1ccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)cc1,0,0.49216136,3719 -35395,CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12,0,0.6729884,1341 -35401,COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1OC,0,0.35237706,7086 -35403,COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O,0,0.35620883,6970 -35404,CC(C)C(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.7270652,884 -35405,Cc1cc2c(cc1O)CCC/C2=N\NC(=O)c1cccc(F)c1,0,0.59106165,2264 -35406,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1,0,0.21555442,13265 -35412,CCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1,0,0.4515015,4535 -35424,CCc1c(C)sc(NC(=O)OC)c1C(N)=O,0,0.30234757,8898 -35433,Cc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1,0,0.52826613,3142 -35494,NC1=NC2(CCCCC2)N=C(Nc2ccc(F)cc2F)N1,0,0.20927137,13633 -35495,CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C,0,0.7723383,571 -35496,CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.37668854,6344 -35505,CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.46901232,4165 -35518,Cc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1,0,0.27007535,10298 -35522,CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1,0,0.21550137,13272 -35523,CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1,0,0.20650801,13810 -35524,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.3526345,7076 -35528,CC1CCCN(CC(O)COCC2COc3ccccc3O2)C1,0,0.15775597,17232 -35529,OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccc2)CC1,0,0.3358191,7646 -35532,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.13893835,18531 -35570,CCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.4387799,4784 -35588,COc1cc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O,0,0.597611,2169 -35605,O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12251202,19753 -35607,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.121647656,19821 -35612,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.57501876,2478 -35617,CCOC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC,0,0.21990635,13042 -35650,Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1,0,0.31445235,8412 -35671,Cc1ccc([N+](=O)[O-])cc1NC1OC(CO)C(O)C1O,0,0.40040568,5674 -35694,Cc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.3486758,7202 -35701,O=C(COc1ccccc1)NNc1c2ccccc2nc2ccccc12,0,0.73705983,798 -35718,COC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C,0,0.28021947,9799 -35722,CCCCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.27153003,10234 -35739,O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1,0,0.39234486,5886 -35772,COc1ccc(OC)c(NC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1,0,0.43821016,4793 -35791,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc(Br)cc1,0,0.335397,7666 -35797,CSc1cccc(NC(=O)/C=C/c2ccccc2)c1,0,0.5461441,2867 -35800,O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.4174483,5255 -35804,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C,0,0.44696948,4622 -35820,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.64754856,1572 -35828,CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.52537537,3189 -35830,Cn1cccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.38068646,6215 -35843,Cc1cc(C)nc(NC(=O)/C=C/c2cccs2)c1,0,0.5868277,2330 -35862,O/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12,1,0.87467045,115 -35863,COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1,0,0.4304145,4964 -35875,O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.10155845,21144 -35879,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.6189815,1873 -35886,C=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-],0,0.30425242,8830 -35913,COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1OC,0,0.57770705,2443 -35917,COc1ccc(CCC(C)Nc2cccc(F)c2)cc1,0,0.31766567,8273 -35920,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.5179946,3303 -35924,O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.14883892,17834 -35930,Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCc2ccco2)cc1,0,0.22449963,12770 -35946,O=[N+]([O-])c1ccc(N2CCCCC2)cc1N1CCOCC1,0,0.23215789,12338 -35948,CCN(CC)C(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.1263874,19465 -35951,CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.8778008,108 -35954,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.161907,16917 -35955,Cc1cc(C)nc(N/N=C/c2ccccc2)n1,0,0.40866953,5470 -35961,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1,0,0.7136005,995 -35966,COc1ccc(CCC(C)Nc2ccc(F)cc2)cc1,0,0.39002517,5945 -35974,COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1,0,0.6099105,1983 -35981,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1,0,0.417129,5262 -35992,COc1cc(OC)cc(C(=O)NC(=S)NCc2ccco2)c1,0,0.23872067,11968 -35996,COc1cc(C=O)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl,0,0.78428125,502 -36020,O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1,1,0.7766679,542 -36048,CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.37958807,6241 -36056,Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1,0,0.5225626,3232 -36059,COC(=O)c1ccccc1OCCCOc1ccc(C=O)cc1OC,0,0.5214445,3253 -36068,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.8737479,118 -36077,COc1ccc(CNCCc2ccccc2)cc1OCC(N)=O,0,0.28467885,9597 -36098,CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1,0,0.21735898,13164 -36100,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.44231996,4713 -36113,Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.43931907,4771 -36135,CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1,0,0.43345574,4897 -36151,CC(C)(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.18288125,15414 -36203,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)O,0,0.12723285,19406 -36231,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(Cl)cc1,0,0.8167204,331 -36248,COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl,0,0.5867918,2331 -36286,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(F)cc1,0,0.34457403,7329 -36293,CCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.46996668,4148 -36298,CCOC(=O)c1ccc(NC(=S)NCC(O)c2ccccc2)cc1,0,0.34968635,7166 -36302,Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.33912933,7541 -36304,CC(C)(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.21248567,13426 -36308,CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2,0,0.35192975,7101 -36335,CCOc1ccc(C(=S)NC2CCCCC2)cc1,0,0.30911356,8635 -36342,CC(C)(C)CC(=O)NC(=S)N1CCCCCC1,0,0.16181496,16926 -36349,Cc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1,0,0.6002243,2130 -36351,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cccc(OC)c1,0,0.18448818,15331 -36361,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1,0,0.47120506,4121 -36391,COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.2240836,12797 -36439,CCCCCCCC(O)CC(CC1CCCCC1)C(=O)NN,0,0.28900155,9418 -36446,Nc1cccc(CCc2nc3ccccc3[nH]2)c1,0,0.5548318,2745 -36466,O=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.14488636,18139 -36468,CCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.23143914,12385 -36477,O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,1,0.5404333,2949 -36482,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(OC)cc1,0,0.55577356,2736 -36497,C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,0,0.4155233,5300 -36517,CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21,0,0.17015894,16352 -36531,CC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1,0,0.28879952,9422 -36534,Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1,0,0.71726924,959 -36541,O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O,0,0.26125857,10751 -36555,COc1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.44679186,4626 -36556,CCOc1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.48476136,3868 -36559,Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C(C)C)c(C(N)=O)c1C,0,0.23940605,11927 -36564,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1C,0,0.5187955,3295 -36570,COc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1,0,0.77777725,537 -36574,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.2774784,9917 -36575,CC(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,0,0.3677956,6594 -36599,COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1,0,0.20530516,13902 -36627,O=C(COCC(=O)N/N=C/c1ccccc1F)N/N=C/c1ccccc1F,0,0.2960598,9132 -36631,CCOc1ccc(N/C=C/C(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.5662388,2596 -36646,CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C(C)C)cc1,0,0.20880856,13666 -36649,Cc1ccc([N+](=O)[O-])c(OCC(=O)OCC(=O)c2ccccc2)c1,0,0.23125239,12399 -36655,COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(C)=O)cc1,0,0.27934086,9833 -36663,CCCOC1OC(=O)c2c1ccc(OC)c2OC,0,0.28480348,9591 -36670,CC(C)(C)NC(=S)NCc1ccco1,0,0.19014488,14934 -36689,COc1cccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1,0,0.73900455,789 -36697,CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1,0,0.69667894,1124 -36708,O=c1[nH]c(N/N=C/c2ccc(O)cc2)nc2ccccc12,0,0.81759673,329 -36731,O=[N+]([O-])c1ccc(OCCCCN2CCCCC2)cc1,0,0.33992457,7509 -36741,CCCc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cn3)c3ccccc3n2)cc1,0,0.7913331,459 -36769,COc1ccc(CNCc2cccc(Cl)c2)cc1,0,0.4633691,4292 -36779,COc1ccc(NC(=S)NN2CCN(C)CC2)cc1OC,0,0.12558737,19519 -36791,COc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1OC,0,0.12921788,19238 -36804,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.27884907,9860 -36829,COc1ccc(NC(=S)NN2CCOCC2)cc1OC,0,0.14430635,18183 -36836,CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2C)CC1,0,0.08070665,22315 -36870,Cc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br,0,0.5026918,3535 -36876,CCNC(=S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,0,0.19530903,14566 -36883,Cc1cc(C)c(C(N)=O)c(SCC(=O)c2cc(C)c(C)cc2C)n1,0,0.60412073,2082 -36884,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,0,0.20365809,14012 -36887,CC(=O)Nc1ccc(Br)cc1C(=O)C(=O)O,0,0.24418198,11648 -36935,O=S(=O)(/N=C(/c1ccc(F)cc1)N1CCCCC1)c1ccc(Cl)cc1,0,0.3271698,7919 -36941,CCCCn1c(-c2cccnc2)n[nH]c1=S,0,0.18282978,15420 -36955,C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1,0,0.76536083,622 -36959,CCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.7540606,693 -36975,CCC1(CC)C(=N)N(C)C(=O)NC1=O,0,0.13749366,18644 -37001,CN1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.12568636,19510 -37002,CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1,0,0.33714652,7602 -37037,COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC,0,0.5086632,3435 -37057,Cc1c(NC(=S)NCc2ccc(F)cc2)cccc1[N+](=O)[O-],0,0.41110802,5419 -37060,CCC(C)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.24713977,11493 -37073,O=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.48545787,3851 -37076,FC(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C(F)F,0,0.67125976,1350 -37085,C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1,0,0.46591032,4230 -37113,Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1,0,0.76646614,614 -37121,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12,0,0.19104348,14872 -37128,O=C(N/N=C/c1cccs1)c1ccco1,0,0.31984267,8189 -37140,CC(C)(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,1,0.72991925,857 -37141,COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1,0,0.77203095,572 -37178,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccncc1,0,0.5443153,2896 -37213,CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.74890774,721 -37215,COc1ccc(C2(CNC(=O)c3ccc(OCC(C)C)cc3)CCOCC2)cc1,0,0.3218054,8117 -37227,Cc1cc(C)cc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1,0,0.72000366,939 -37239,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(F)cc1,0,0.071977265,22721 -37263,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1,0,0.16044337,17048 -37269,c1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.76509994,625 -37314,COc1cc(C2CC(=O)c3c(ccc4ccccc34)N2)ccc1O,0,0.67482454,1324 -37329,Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1,0,0.213383,13380 -37336,CCOc1cc(CNCc2ccccn2)ccc1OCC(=O)NC(C)(C)C,0,0.2511533,11258 -37352,COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1,0,0.41287062,5364 -37361,Fc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.49186674,3723 -37363,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1,0,0.26646206,10471 -37377,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)c(C)c2)cc1,0,0.24975365,11335 -37399,COc1ccccc1NC(=S)c1ccccc1,0,0.28943124,9401 -37415,Cc1ccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)cc1Cl,0,0.5578157,2713 -37435,CCOC(=O)Nc1sc(C)c(C)c1C(N)=O,0,0.32485807,8008 -37457,O=C(Nc1ccccc1Cl)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.75837225,665 -37481,CC1CCN(c2cc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c([N+](=O)[O-])cc2F)CC1,0,0.30126294,8933 -37490,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1,0,0.26307806,10652 -37509,CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C,0,0.4754173,4046 -37525,CCOc1c(C=C(C#N)C#N)c2ccccc2n1CC,0,0.80872583,373 -37538,O=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0,0.6185502,1878 -37539,Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.8138771,344 -37541,O=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.66506803,1416 -37547,CCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1C,0,0.63696635,1674 -37548,CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1,1,0.8176624,328 -37551,COc1ccc(CNC(=S)NC2CCCC2)cc1,0,0.22166866,12937 -37581,COc1cc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc(OC)c1OC,1,0.8633967,149 -37587,COc1ccccc1-c1nc2ccccc2nc1-c1ccccc1OC,0,0.8740739,116 -37609,Cc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)c1,0,0.888418,80 -37645,Cc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1,0,0.27759928,9912 -37668,CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.4677442,4187 -37673,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14377218,18213 -37714,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.102790356,21070 -37719,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1,0,0.32298008,8067 -37743,CC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1,0,0.20673105,13789 -37770,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.25244433,11194 -37771,COc1ccc(C(=O)N/C(=C/c2cccs2)c2nc3ccccc3[nH]2)cc1OC,0,0.78959155,470 -37779,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccc(Br)cc1,0,0.3042118,8833 -37818,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1,0,0.13173357,19040 -37822,CC(CC1CC(C)(C)OC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.16459495,16729 -37838,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.42016187,5200 -37857,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl,0,0.24512626,11608 -37869,Cc1cc(Cl)ccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.15421468,17483 -37872,CCc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C,0,0.37210128,6458 -37897,O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCCC1,0,0.08722183,22001 -37906,S=C(NCCc1ccccc1)Nc1ccccc1Cl,0,0.30164832,8925 -37928,CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.49788514,3620 -37944,CCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.15241125,17598 -37953,CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.28101137,9764 -37955,O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2,0,0.41447723,5321 -37959,COc1cccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.0888393,21908 -37962,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1,0,0.58465314,2363 -37976,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,1,0.4460268,4641 -38010,COC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2,0,0.2506578,11283 -38047,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1,0,0.24817362,11429 -38057,O=C(Nc1ccccc1Br)c1ccccc1-c1ccccc1,1,0.6903113,1176 -38123,COC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1,0,0.15370929,17517 -38129,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1,0,0.36496454,6672 -38156,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1,0,0.19620962,14499 -38158,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccccc1,0,0.41840914,5231 -38213,Cc1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)c(C)c1,0,0.26690668,10455 -38254,C=CCNC(=S)NNC(=O)COc1c(Cl)cc(Cl)cc1Cl,0,0.28523052,9582 -38272,Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)s1,0,0.6042484,2080 -38286,O=C(CNc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.3432489,7388 -38292,S=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1,0,0.27405542,10097 -38296,NC(=O)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.46923533,4157 -38305,CCN1CCN(C(=S)NCc2ccc(C)cc2)CC1,0,0.18038492,15607 -38315,CCN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,0,0.25773865,10926 -38317,Cc1cc(C)n(C(=O)c2ccc(C)c(F)c2F)n1,0,0.21907441,13085 -38340,CCn1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1,0,0.26942027,10330 -38364,O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1,0,0.33573228,7651 -38371,N/C(=N\OC(=O)COc1ccccc1)c1ccc(Cl)cc1,0,0.36436597,6687 -38383,O=C1NC(=O)C(CCc2ccccn2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1,0,0.48591033,3842 -38385,CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1,0,0.7119674,1005 -38399,CC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.14646265,18009 -38417,COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1OC,0,0.089824095,21863 -38465,Cc1cccc2cc(CN(CCN(C)C)C(=S)NCc3ccco3)c(=O)[nH]c12,0,0.34435037,7339 -38480,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1sc2nc3c(C)cccc3cc2c1N,0,0.48264602,3907 -38488,Cc1ccc(C(=O)Oc2oc(-c3ccccc3)nc2C=Nc2ccc(N(C)C)cc2)cc1,0,0.8293818,274 -38494,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.15864457,17183 -38505,C=CCN1C(=O)C(Cc2ccc(OC)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.3775007,6312 -38518,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.34571743,7295 -38522,CCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1,0,0.20368467,14010 -38562,O=C(O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.09925679,21314 -38565,O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.5249797,3198 -38573,CCOc1ccc2c(c1)c(N=NC(=N)N)c(O)n2C,0,0.31571686,8359 -38576,CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.26296642,10659 -38581,CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.27665737,9959 -38582,Cc1ccc(S(=O)(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.37813768,6296 -38633,Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1,0,0.69221604,1160 -38637,Cc1cccc2c1N(N=O)CCC2,0,0.22859813,12543 -38671,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2cccc(O)c2)ccc1OC(C)=O,0,0.31957546,8201 -38704,CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.8368496,239 -38712,COc1ccc(C2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC,0,0.54933596,2812 -38721,O=Cc1c(C(=O)O)n(CC(=O)O)c2ccccc12,0,0.30156046,8928 -38727,Cn1c(CN2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.3443922,7337 -38745,O=C(O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)cc1,0,0.4229652,5126 -38749,CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)cc1,0,0.7435151,758 -38752,COc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.17803745,15777 -38759,CCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O,0,0.46854216,4178 -38786,CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2,0,0.7884827,478 -38800,Cc1cc(N/N=C/c2ccccc2O)nc(-c2ccccc2O)n1,0,0.8081392,380 -38809,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2)cc1,0,0.44482106,4665 -38810,COc1ccc(/C(C)=N\NC(=O)CSc2nnc(C)s2)cc1,0,0.05364937,23268 -38821,COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2)cc1,0,0.6369032,1676 -38847,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccccn1,0,0.3393094,7533 -38887,CC(=O)NC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.35504133,6997 -38890,O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1,0,0.33109555,7785 -38920,O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.22429647,12784 -38934,O=C(NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1ccco1,0,0.5429409,2915 -38978,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,0,0.103450894,21041 -38979,COc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1,0,0.23218094,12333 -38989,C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccncc1,0,0.17825328,15763 -39021,COC(=O)c1sc2nc(N)c(C#N)cc2c1N,0,0.7169857,963 -39036,Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1,0,0.8328571,254 -39046,NC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.46336582,4293 -39065,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.5315117,3100 -39076,NNC(=O)c1cc2ccccc2cc1O,0,0.38848096,5989 -39113,Cc1nc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc1C,0,0.19111848,14863 -39136,Cc1cc(O)ccc1NC(=O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.2612058,10754 -39138,CCC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.287087,9505 -39141,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N2CCC1CC2,0,0.428456,5003 -39142,COc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.19733308,14409 -39157,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nn1,0,0.4688564,4170 -39180,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.18056005,15587 -39183,Cc1ncc([N+](=O)[O-])n1Cc1cccc2ccccc12,0,0.36849877,6569 -39189,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,0,0.6745215,1332 -39196,COc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.10757156,20792 -39225,NC(N)=N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.36324334,6722 -39237,O=[N+]([O-])c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6049076,2064 -39251,Cc1ccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1,0,0.396506,5777 -39253,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1,0,0.3052496,8794 -39288,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1,0,0.5122781,3378 -39305,COc1ccccc1CC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.124386355,19615 -39313,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13203996,19015 -39321,Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.580424,2415 -39325,COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1,0,0.8536069,180 -39332,O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1,0,0.256293,10988 -39338,COc1ccc(C2(C#N)CCN(C)CC2)cc1,0,0.30058607,8962 -39342,Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1,0,0.6832905,1250 -39347,COc1ccccc1OC1OC2COC(c3ccco3)OC2C(O)C1NC(C)=O,0,0.23970021,11915 -39387,O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1,0,0.37907347,6256 -39406,CCNC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,0,0.22876284,12534 -39412,O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(F)cc2)c1=O,0,0.34967056,7167 -39431,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2052502,13906 -39455,CCCCSc1n[nH]c(N)n1,0,0.18456326,15325 -39459,Cc1cc(C)nc(-n2ncc3c2CC(c2ccccc2C)CC3=O)n1,0,0.59227645,2247 -39471,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(O)cc2)cc1,0,0.1498598,17784 -39477,NC1=NN(c2cccc(C(=O)O)c2)C(=O)C1,0,0.06669876,22931 -39488,CN(C)CCCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.40320456,5590 -39520,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12,0,0.13719343,18665 -39533,COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.23605928,12119 -39559,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O,0,0.34167758,7447 -39564,Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.24742821,11477 -39567,CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.3435293,7374 -39580,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.6920969,1162 -39617,Cc1cc(Cl)ccc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.46449897,4268 -39632,c1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.11918486,19986 -39652,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.39896637,5716 -39662,CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1,1,0.928163,24 -39663,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccc(Br)cc1)OCO2,0,0.5001542,3580 -39665,CC[C@H](C)NC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,0,0.39926258,5708 -39720,CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)cc1,0,0.12919179,19240 -39726,Cc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1,0,0.17182446,16246 -39738,COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OC)cc32)cc1,0,0.71372557,991 -39774,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1,0,0.485073,3859 -39787,COC(=O)Nc1nnc(/C=C/c2ccccc2)s1,0,0.6131495,1934 -39794,CCC1CCCCN1CC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12,0,0.56159043,2659 -39796,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1,1,0.8644719,145 -39800,O=C(/C=C/c1ccccc1)/C=C/c1ccccc1,1,0.77950126,528 -39818,CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc21,0,0.811107,358 -39822,CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccccc1,0,0.59598374,2190 -39882,COc1cccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1O,0,0.50785565,3449 -39895,CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.34871662,7200 -39923,COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc(OC)c1OC,0,0.607128,2036 -39924,Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccc(Cl)cc2)c1=O,0,0.5547308,2746 -39928,COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,0,0.43687835,4827 -39956,COc1ccccc1NC(C#N)c1ccccc1OCc1ccccc1,0,0.69066095,1173 -39961,COc1ccccc1C(=O)NNC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S,0,0.47994635,3968 -39964,CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,0,0.25888208,10879 -39985,CCCN1CNC(=S)N(CCc2ccccc2)C1,0,0.22833122,12559 -39992,NS(=O)(=O)c1ccc(N=Cc2ccc(Br)s2)cc1,0,0.48081115,3952 -40022,CC(C)OC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.58916515,2290 -40028,CCCCN1CNC(=S)N(c2ccccc2OCC)C1,0,0.2559503,11010 -40039,CCC(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.13038854,19154 -40065,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(C)cc2C)cc1,0,0.67067677,1355 -40069,CC(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O,0,0.13817926,18593 -40071,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.5114349,3397 -40076,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1,0,0.3173311,8285 -40080,O=c1cc(-c2cccc(Br)c2)nc(-c2ccccc2F)o1,0,0.74090856,774 -40082,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nccs1,0,0.1286087,19290 -40090,Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1,0,0.8234925,299 -40105,O=C(Cc1cccs1)N/N=C/C=C/c1ccccc1,0,0.2608436,10780 -40113,Cn1c(O)c(/C=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.30080873,8955 -40147,COc1ccc(OCC(=O)Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1,0,0.54966223,2805 -40151,CC(=O)NNc1nc(-c2ccc(NC(C)=O)cc2)cs1,0,0.27825248,9892 -40216,CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1,0,0.16532508,16683 -40228,CCCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.15789565,17223 -40246,O=C(N/N=C/C1CC=CCC1)c1ccc(O)cc1O,0,0.27415216,10093 -40279,COc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.19636825,14489 -40286,Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc2ccccc12,0,0.7699749,586 -40324,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=Nc1cccc(Cl)c1,0,0.65662694,1484 -40342,Fc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.5639492,2632 -40348,O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccc(O)cc1)C2=O,0,0.18926205,14990 -40380,Cc1cccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)c1,0,0.5970232,2177 -40383,O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3318944,7760 -40384,CN(C)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.66475874,1417 -40428,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.16624308,16627 -40445,Cc1sc2ncnc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1-c1ccccc1,0,0.86395144,147 -40451,COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C2c2ccc(OC)c(OC)c2)cc1,0,0.4538483,4484 -40472,CCCC(C)NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.14092034,18416 -40475,COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1,0,0.16284743,16846 -40484,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.32559866,7976 -40485,COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1,0,0.15492795,17435 -40490,COc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.42189565,5155 -40499,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1,0,0.5793877,2423 -40501,COc1ccc(C(C)NC(=O)Cc2ccc(Br)cc2)cc1,0,0.28637043,9538 -40506,COc1cccc(NC(=O)CCSc2ccc(C)cc2)c1,0,0.34056634,7480 -40515,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccc(Cl)cc1,0,0.15761186,17240 -40517,COc1ccccc1C(=O)O/N=C(\N)c1ccccc1Cl,0,0.34324145,7389 -40542,O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.2522497,11200 -40567,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccccc1,0,0.38218668,6171 -40572,N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.40297693,5601 -40574,c1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.33843902,7565 -40604,CCS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.3706761,6510 -40624,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1,0,0.6380888,1659 -40637,BrCCOCCOc1ccc2ccccc2c1,0,0.4148512,5315 -40646,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1Cl,0,0.3668006,6617 -40649,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4nncn4C)c3)CC2)cc1,0,0.32245082,8090 -40653,CCOC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1,0,0.19083689,14880 -40655,CCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.5110576,3406 -40663,CC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21,0,0.32192865,8111 -40668,S=C(NCc1ccccn1)Nc1ccccc1Cl,0,0.16243821,16886 -40673,CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.3705169,6515 -40722,COc1cc2c(cc1NC(=O)CSc1ccccc1)oc1ccccc12,0,0.79726493,429 -40724,Cc1cccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.54369456,2901 -40733,Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)n1,0,0.7053384,1065 -40763,Clc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.60566247,2053 -40769,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1,0,0.09435223,21608 -40771,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc1,0,0.24311306,11717 -40773,CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.18148546,15518 -40788,CCCCC1NC(C(=O)O)CS1,0,0.18713287,15131 -40801,O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1,0,0.2940582,9209 -40833,COc1ccccc1OCCNC(=O)c1cc(F)c(F)cc1Cl,0,0.25067508,11280 -40849,CCOC(=O)N1N=C(C)CC1(O)c1ccccc1,0,0.2953849,9151 -40851,Cc1ccccc1Nc1cccc2nonc12,0,0.43673566,4834 -40855,O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,0,0.4562707,4434 -40857,O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1,0,0.26714066,10436 -40890,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCCCC1,0,0.20029086,14212 -40908,O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.3835408,6133 -40972,O=C(CO)N/N=C/c1cccc(Cl)c1Cl,0,0.285947,9552 -41000,CCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.22322632,12843 -41052,COc1ccc(CN2C(=S)NC(C)(C)CC2(C)O)cc1,0,0.29937926,9014 -41053,C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.21779229,13132 -41086,COc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC,0,0.61081773,1969 -41097,O=C1CCCC2=C1C(c1ccccc1)C1C(=O)c3ccccc3C1=N2,0,0.79682004,433 -41109,C=CCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.20457971,13952 -41149,O=[N+]([O-])c1cn(Cc2ccccc2)cn1,0,0.2677328,10407 -41150,O=C1C(=Cc2ccco2)C(=O)c2ccccc21,0,0.57222235,2513 -41153,COc1ccccc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.24628554,11539 -41174,COc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC,0,0.91514003,39 -41199,CC(Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1,0,0.25078234,11273 -41203,C=CCN1C(=O)C(Cc2ccc(OCC)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.40027755,5677 -41253,COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1,0,0.50990266,3420 -41259,CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.558045,2709 -41263,O=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.1787083,15731 -41302,COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1,0,0.25345138,11130 -41308,O=c1[nH]cc([N+](=O)[O-])cc1Br,0,0.29913232,9023 -41310,Cc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1,0,0.2431515,11715 -41311,COc1cc(OC)c(C(=O)CCC(=O)O)cc1OC,0,0.17675985,15868 -41313,COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC,0,0.22770394,12589 -41317,Clc1cccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.8259056,291 -41341,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1,0,0.23840863,11985 -41343,CCOC1=NS(=O)(=O)c2ccccc21,0,0.26569876,10518 -41354,Cc1c(C(=O)NCC2CCCO2)cccc1[N+](=O)[O-],0,0.14328776,18248 -41356,CCCCOC(C)n1cc(F)c(=O)[nH]c1=O,0,0.12872125,19277 -41357,C=CCN(C)NC(=S)Nc1ccccc1,0,0.2377504,12031 -41396,Cc1cc2cc(CN(Cc3cccs3)C(=S)NCC3CCCO3)c(=O)[nH]c2cc1C,0,0.58880675,2296 -41402,O=C(O)CCS(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.262724,10672 -41429,C/C(=C/C(=O)N1CCc2ccccc21)C(=O)O,0,0.26753336,10413 -41431,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)c(C(=O)c2ccccc2)c1,0,0.23829854,11997 -41449,O=C1c2ccccc2NC(c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1,0,0.6293001,1754 -41468,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O,0,0.3265213,7947 -41482,Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C,0,0.41617325,5284 -41483,Cc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1,0,0.60470337,2072 -41501,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2)CC1,0,0.13176726,19037 -41509,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.23257278,12304 -41519,COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)CC1,0,0.49027842,3753 -41526,COC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.39956066,5700 -41531,FC(F)(F)c1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.40915808,5464 -41573,CCCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.279299,9838 -41574,COc1ccc(CCN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.30740467,8703 -41590,N/C(=N\OC(=O)c1cccs1)c1ccccc1,0,0.2606062,10794 -41605,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(F)cc4)s3)CC2)cc1,0,0.2790209,9853 -41608,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,0,0.21039836,13558 -41635,CN(C)c1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1,0,0.36902824,6546 -41650,COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.80320495,399 -41666,Cc1cccc(C)c1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O,0,0.46978974,4152 -41667,Cc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2,0,0.65881115,1468 -41680,CCCCc1nc2ccccc2c(N)c1CCC,0,0.5702383,2535 -41693,CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccco1,0,0.30681002,8723 -41705,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)s1,0,0.43927372,4775 -41713,CCn1c(SCC(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)nc2ccccc21,0,0.7066555,1052 -41748,O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccc(Cl)cc1,0,0.292878,9259 -41753,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)no1,0,0.2548927,11052 -41787,CN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.450817,4544 -41791,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.14247388,18312 -41818,CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,0,0.2820648,9714 -41829,CCC(=O)Nc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.097723514,21414 -41859,Cn1cc(Br)c(C(=O)NNC(=O)c2ccc(Br)cc2)n1,0,0.17146198,16268 -41872,CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O,0,0.16835998,16466 -41902,COc1ccccc1/C=C/C(=O)OCCN1CCOCC1,0,0.37205032,6459 -41904,CCC(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.4156476,5298 -41922,O=C1S/C(=C\c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.7780303,533 -41923,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1,0,0.8138595,345 -41928,O=C(Cc1cccs1)NNC(=O)c1ccc(F)cc1,0,0.06024439,23115 -41938,N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccco1,0,0.8940198,66 -41941,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(O)cc1,0,0.79366183,447 -41949,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12385637,19643 -41973,Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1,0,0.6479364,1567 -41996,CC(=O)N(CCCCl)C(C#N)c1ccccc1,0,0.5152963,3332 -42009,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F,0,0.78894794,476 -42011,CCOC(=O)C1=C(O)/C(=C\c2sccc2C)N=C1C,0,0.6113089,1960 -42096,Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1C,0,0.63662,1679 -42097,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.15067337,17718 -42098,Cc1ccc(/C=N/NC(=O)Nc2ccccc2)o1,0,0.30580825,8762 -42112,Cc1cccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,0,0.22655638,12652 -42118,Cc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1,1,0.79257405,450 -42138,CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1,0,0.44288188,4694 -42178,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc2c1,0,0.42575786,5067 -42238,CCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.2772404,9932 -42242,COc1ccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.33029622,7816 -42258,CCNC(=S)SCCOc1ccccc1C,0,0.26363137,10622 -42282,COc1ccc(C2=C(Nc3ccc(C)cc3)c3ccccc3C2=O)cc1,0,0.83469033,246 -42325,Cc1ccsc1/C=N/NC(=O)c1ccccn1,0,0.29237053,9280 -42337,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccc(C)cc3)CC2)cc1,0,0.1988014,14337 -42343,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.18641636,15189 -42350,CC(SCc1ccccc1)C(=O)N/N=C/c1cccs1,0,0.2254257,12725 -42359,C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21,0,0.37053218,6513 -42360,CCOc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OCC,0,0.54533744,2879 -42363,C=CCN1C(=O)C(CCCC)NC1=S,0,0.18776615,15092 -42366,CCOC(=O)/C=C(/C)N1N=C(c2ccc(OC)cc2)CC1c1cccc([N+](=O)[O-])c1,0,0.45266682,4510 -42381,Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C(=O)c1ccccn1,0,0.18399647,15361 -42383,CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1,0,0.5463529,2862 -42435,COc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(OC)c1OC,0,0.67575544,1316 -42468,CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1,0,0.14362112,18223 -42469,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)cc1,0,0.29326847,9242 -42470,CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)cc1,0,0.20581073,13863 -42513,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)cc1,0,0.47390267,4070 -42519,COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.6294324,1752 -42520,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F,0,0.6054306,2058 -42522,Cc1cccc(CCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.1192097,19983 -42524,CCCCOc1ccc(NC(=O)CSc2cccc3cccnc23)cc1,0,0.3709343,6497 -42553,CCOC(Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O)OCC,0,0.30253667,8891 -42578,Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1F,0,0.23116875,12404 -42588,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1,0,0.39065245,5932 -42593,O=C(N/N=C/c1cccs1)c1cccs1,0,0.31173378,8507 -42595,CCCCN(CC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.28343013,9648 -42606,COc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.6263544,1789 -42620,CCc1cccc(C)c1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.3324112,7746 -42628,COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC,0,0.71915394,945 -42640,COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(C)cc1)OC,0,0.7897846,467 -42653,CCOc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OCC,0,0.43287453,4910 -42669,COc1cc(C(=O)NCCC(=O)NCCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.12177938,19810 -42684,O=C(Nc1nnc(CSCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1,0,0.32177654,8119 -42690,CCC(C)NC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.0940206,21630 -42719,CCc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1,0,0.45998538,4367 -42723,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1,0,0.2021796,14107 -42728,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCC(C)C)n2n1,0,0.18355492,15383 -42741,CCOc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12,0,0.3619442,6765 -42750,COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1,0,0.22228153,12902 -42753,Cc1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-],0,0.21533081,13281 -42758,COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12,0,0.40583068,5526 -42764,CC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1,0,0.71072614,1021 -42768,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccs1,0,0.23805733,12013 -42771,O=C1CSC(c2cccc(Cl)c2Cl)N1c1ccccn1,0,0.34373918,7368 -42773,CCCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1OC,1,0.58822846,2310 -42789,COc1ccc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1OC,0,0.8097969,366 -42792,Cc1cc(C)n2nc(CC(=O)NCc3ccccc3Cl)nc2n1,0,0.16299227,16833 -42793,COc1cccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)c1,0,0.10817184,20750 -42799,COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl,1,0.7938585,446 -42809,C/C(Cc1ccccc1)=N\NC(=O)c1ccc(F)cc1,0,0.3091115,8636 -42830,Cc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1,0,0.2528618,11163 -42832,CC(C)(C)c1nc2c(Br)cc(Br)cc2c(=O)o1,0,0.77421814,558 -42838,CCOC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C,0,0.441308,4730 -42850,O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1,0,0.24632955,11533 -42857,Cc1cc([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.09594363,21516 -42874,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl,0,0.3539093,7033 -42881,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccccc1,0,0.46332365,4295 -42887,CC(C)c1onc(C(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.24403393,11660 -42895,CC(C)c1onc(C(=O)NCc2ccccc2)c1[N+](=O)[O-],0,0.18523602,15273 -42897,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(CC)c3ccccc23)cc1OCC,0,0.3513067,7123 -42907,COc1nn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.69660896,1125 -42924,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc21,0,0.24724409,11488 -42943,CCOC(=O)C(=O)Nc1ccccc1C#N,0,0.13230284,18997 -42955,CCc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.23892699,11956 -42958,Cc1ccc(Cn2nc(C)c(NC(=O)CSc3n[nH]c(C)c3[N+](=O)[O-])c2C)cc1,0,0.4844188,3871 -43009,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(F)c1,0,0.24591309,11562 -43037,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1,0,0.135722,18760 -43041,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)Cc2cccs2)cc1,0,0.19262455,14752 -43057,COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1OC,0,0.22657941,12650 -43068,Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNC(C)(C)C,0,0.6273815,1774 -43074,Cc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1,0,0.6520849,1537 -43078,Cc1cccc(C)c1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15726851,17272 -43094,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)CC2NC(=O)NC2=O)cc1,0,0.13487658,18809 -43115,COc1cccc(C2SCC(=O)N2c2ccc(C)cc2)c1OC,0,0.40797785,5480 -43152,CC1CCC(C(C)C)C(OCC[N+](C)(C)C)C1,0,0.50451696,3504 -43160,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.2600015,10827 -43184,CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)(C)OC1=O,0,0.11470924,20299 -43192,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1,0,0.69326454,1152 -43212,CCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c1ccccc1,0,0.18744563,15109 -43218,COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc(C(=O)OC)c1,0,0.19709651,14433 -43231,Cc1nc(C)c(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C(=O)NN,0,0.7309456,848 -43233,C/C(=N\O)C(=O)NCCN(C)C,0,0.1706019,16329 -43249,Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C=O)c1C,1,0.702896,1087 -43257,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.104109876,20996 -43295,Cc1ccccc1NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl,0,0.27826563,9890 -43307,COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.39875218,5719 -43348,Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1,0,0.33983165,7513 -43363,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.34636757,7267 -43370,CCCCNc1c(NC(C)=O)c(=O)oc2ccccc12,0,0.2404221,11881 -43377,CC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21,1,0.78843856,479 -43390,COc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1,1,0.66616786,1399 -43391,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O,0,0.15731247,17269 -43407,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5ccc(C)c(Cl)c5)(C4)C2)C3)n1,0,0.15089631,17702 -43413,Cc1nc2ncccn2c1-c1csc(Nc2ccccc2)n1,0,0.46756354,4192 -43422,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1OC,0,0.65674466,1481 -43427,CC(=O)Nc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1,0,0.21891849,13088 -43432,COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1,0,0.20611234,13840 -43488,COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC,0,0.17491865,16002 -43490,CCCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.763367,638 -43494,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.2521414,11203 -43499,CCOc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OCC,0,0.42024177,5196 -43529,CCOC(=O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C)cc1,0,0.4240193,5107 -43551,S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccco1,0,0.24209394,11772 -43597,COc1ccccc1N=Nc1[nH]c2ccc(C)cc2c1O,0,0.7256506,898 -43611,CCOC(=O)C(NC(=O)N(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.22696641,12627 -43613,COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,0,0.5475101,2847 -43617,O=C(Nc1ccc(F)cc1)c1cccnc1NCCc1ccccc1,0,0.4698197,4151 -43622,CC1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1,0,0.22260527,12881 -43648,O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.71510255,978 -43683,CC1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc1ccccc1,0,0.13287218,18949 -43689,CCOC(=O)c1ccccc1NC(=S)N1CCC(N2CCCCC2)CC1,0,0.13905652,18522 -43693,O=C(CCSCc1ccc(Cl)cc1)NCCc1ccccc1,0,0.23281416,12287 -43697,COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1,0,0.3162145,8336 -43704,O=C(Cn1nnc2ccccc21)N/N=C/c1ccco1,0,0.08494833,22104 -43706,Cc1cc(C)n(CC(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.29799467,9058 -43726,COc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1OC,0,0.17570113,15940 -43727,CCOCCCNCc1c(Cl)cccc1Cl,0,0.27679485,9951 -43772,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1,0,0.15953158,17117 -43782,CCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1,0,0.48506817,3860 -43784,Cc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccco2)cc1,0,0.2210895,12969 -43841,CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3)C(=N)N12,0,0.80188674,407 -43863,COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1OC,0,0.44731268,4616 -43866,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.1574173,17258 -43867,CCOC(=O)C1C(c2cc(OC)c(O)c(OC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.3387891,7552 -43870,CC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.4388587,4782 -43881,C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O,0,0.47491792,4054 -43885,Cc1cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1,0,0.8096636,369 -43886,O=C1OC(OC(=O)c2ccccc2Br)C(N2CCOCC2)=C1Cl,0,0.22789924,12578 -43894,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,0,0.27728298,9926 -43897,CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1,0,0.33740294,7593 -43898,CC1Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,0,0.2672438,10426 -43916,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.2004474,14206 -43924,COC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.35233948,7087 -43944,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(O)c1,1,0.7191287,946 -43969,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1,0,0.2799411,9808 -43990,COc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1,0,0.39125487,5916 -43994,O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.6851836,1228 -43997,O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2,0,0.16575263,16657 -44003,CCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.17495675,15994 -44005,COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1,0,0.11435449,20329 -44009,COCCN(C(=S)Nc1cccc(OC)c1)C1CCN(C(C)=O)CC1,0,0.07962111,22377 -44023,COc1cccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1,0,0.45304376,4503 -44025,O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)S(=O)(=O)c1ccccc1,1,0.8292439,275 -44031,COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1,0,0.44723013,4619 -44034,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccs1,0,0.7057672,1060 -44041,COc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21,1,0.76506984,628 -44048,Cc1cccc2cc(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12,0,0.7185304,950 -44052,Cc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2,0,0.23684953,12075 -44054,CCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.26852894,10366 -44057,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1,0,0.33060375,7800 -44058,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1,0,0.11664282,20162 -44080,CC1(C(=O)C2=NNCC2c2ccccc2)CO1,0,0.1652598,16687 -44083,Cc1nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c(C)c1C,1,0.8712485,127 -44101,CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.3302525,7818 -44109,CC(Oc1ccccc1)C(=O)NNC(=O)c1ccccn1,0,0.13075624,19115 -44173,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccc(O)c1)c(C)n2C,0,0.6748007,1325 -44191,CCn1cc([N+](=O)[O-])nc1C,0,0.21773094,13135 -44192,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.77408683,559 -44214,Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12,1,0.8675806,136 -44233,COc1ccc(CCn2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.502768,3533 -44240,Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1,0,0.6850928,1230 -44245,Cc1cc(C)nc(SCc2cn3cc(Cl)ccc3n2)n1,0,0.38445505,6103 -44263,CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1,0,0.25096443,11265 -44269,COc1cc(C(=O)O/N=C2\C=CC(=O)C=C2C)cc(OC)c1OC,0,0.39276952,5872 -44277,COC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1,0,0.58108276,2407 -44279,CCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,0,0.47303203,4083 -44281,COC(=O)/C=C1/SC(=NC(=O)c2ccccc2)NC1=O,0,0.48880547,3775 -44288,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1,0,0.62337786,1823 -44299,Cc1ccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.2993386,9018 -44303,Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1,0,0.8908991,77 -44322,CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1,0,0.23045945,12449 -44323,COC(=O)CCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O,0,0.5559299,2732 -44334,Cc1ccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.51638544,3316 -44346,Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)cc1,0,0.17062026,16326 -44351,CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.7277899,878 -44392,CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,0,0.43208346,4928 -44406,CCC(CO)Nc1ncc([N+](=O)[O-])cc1C#N,0,0.25518948,11032 -44423,COc1ccc(CC(=O)N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.46962252,4153 -44425,COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(C)c(Cl)c2)cc(OC)c1OC,0,0.79197973,456 -44428,Cc1ccc(-c2nnc(Oc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc23)cc1,0,0.61020935,1978 -44439,Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl,0,0.7953431,436 -44461,COc1ccc(CC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1,0,0.48064798,3957 -44478,COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC,0,0.77699846,541 -44490,C#CC[N+]1(CC#Cc2ccc(C)cc2)CCCCC1,0,0.332392,7748 -44501,Cc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-],0,0.7652546,623 -44512,N#CC(c1ccccc1)N(C(=O)CCCl)c1ccccc1,0,0.70488226,1073 -44518,CCCC(=O)N1N=C(c2ccccc2)CC1c1cn(C)c2ccccc12,1,0.48133466,3939 -44520,CCNC(=S)NCc1ccco1,0,0.23784196,12028 -44567,CCCOc1ccc(C2=NNC(=O)CC2)cc1,0,0.28806683,9461 -44590,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1,0,0.35219622,7091 -44599,CCOC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1,0,0.6048912,2065 -44606,COc1ccc(C2=NNC(=O)CC2)cc1,0,0.32363403,8044 -44624,COC(=O)C(NNc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.21593875,13252 -44630,COc1cc(C(=O)NCC(=O)N/N=C/c2cccs2)cc(OC)c1OC,0,0.30451038,8821 -44640,CCOP(=O)(OCC)C(O)c1ccc(Br)cc1,0,0.30646935,8742 -44649,CCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.12842421,19304 -44651,C=CCn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,0,0.6817337,1265 -44670,CCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2,0,0.6001616,2131 -44684,CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccccc1)C(F)(F)F,0,0.3350206,7670 -44700,CCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1,0,0.53234345,3083 -44704,Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccccc1,0,0.8046532,393 -44711,CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CCCC1=O,0,0.17264622,16164 -44729,O=C(COc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.35622048,6969 -44730,CCOC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F,0,0.62306285,1826 -44739,O=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.19040577,14912 -44745,O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.333129,7720 -44746,Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)n1,0,0.66691244,1390 -44753,Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.803132,400 -44768,CSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1,0,0.6000818,2133 -44770,CCN(CC)C(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.1263874,19466 -44779,COc1ccc(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.4711503,4123 -44823,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1F,1,0.27101514,10257 -44832,Cc1cc(C)c(NC(=S)N2CCCC2C(=O)O)c(C)c1,0,0.16982436,16372 -44846,Cc1nc2sccn2c(=O)c1Br,0,0.2683534,10380 -44875,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2cc1Cl,0,0.3537604,7039 -44876,O=[N+]([O-])c1cccc(C=Nc2cc3c(cc2Br)OCCO3)c1,0,0.7258345,894 -44880,CC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1,0,0.74358404,757 -44886,N/C(=C/C(=O)c1ccccc1O)C(F)(F)F,0,0.46990922,4149 -44890,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.39956316,5699 -44918,Clc1ccccc1CNC1CN2CCC1CC2,0,0.2094766,13615 -44948,COc1ccc(/C(C)=N\Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC,0,0.84858507,195 -44950,Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.7669331,608 -44951,N#CC(Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1,0,0.5658247,2602 -44971,O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2,0,0.15835166,17197 -44975,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1,0,0.6617495,1443 -44977,Cc1ccc(C2=Nc3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C2)c(O)c1,0,0.78862834,477 -44984,O=C(O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.09473334,21588 -44987,CC(=C/C(=O)O)/C(=C/c1ccccc1)C(=O)O,0,0.5012847,3559 -44991,Cc1ccc(-n2c(O)c(C=Nc3cc(C)on3)c3ccccc3c2=O)c(C)c1,0,0.6840479,1240 -45003,O=P(Nc1cccnc1)(Oc1ccccc1Cl)Oc1ccccc1Cl,0,0.43704626,4824 -45005,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCC(=O)O,0,0.09934721,21306 -45047,CCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1,0,0.12082699,19879 -45063,CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccc(C)cc4)c(=O)c3cc2CO1,0,0.449651,4563 -45073,CC1CCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)CC1,0,0.8604974,160 -45075,CC(=O)Nc1sc(N/N=C\c2ccccc2)nc1-c1cccs1,0,0.6652513,1415 -45088,CC(C)Cn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.2631543,10646 -45090,CC(C)Cn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,1,0.7324031,833 -45094,Cc1cccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])c1,0,0.4423733,4712 -45110,Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1,1,0.85556316,177 -45111,CC(/C=C1\SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C\c1ccccc1,1,0.7875578,482 -45131,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1,1,0.9406474,13 -45140,CC1(NC(=S)NCCO)CCS(=O)(=O)C1,0,0.14451154,18168 -45148,Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.72326034,912 -45152,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,0,0.54443914,2892 -45158,CCn1c(O)c(N=NC(=O)CNc2ccc(C)cc2)c2ccccc21,0,0.6095826,1989 -45164,CN(C)CCCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,0,0.2541659,11087 -45167,CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.48285204,3904 -45187,O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1,0,0.64245033,1614 -45212,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12,0,0.5969518,2178 -45215,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.5702972,2532 -45243,COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)OCc2ccco2)cc1,0,0.27013966,10294 -45250,COc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,0,0.5386869,2977 -45261,Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1,1,0.8990149,59 -45267,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(Cl)cc2)o1,0,0.7218012,924 -45298,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1,0,0.4167926,5270 -45328,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.6302467,1744 -45354,Cc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.44079226,4738 -45393,COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1,0,0.27113575,10253 -45397,NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.33953717,7524 -45410,CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1,0,0.28056973,9784 -45431,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1,0,0.73964834,785 -45436,O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(F)cc1,0,0.3563664,6964 -45474,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCC(=O)O,0,0.16769509,16521 -45480,O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)cc([N+](=O)[O-])c1,0,0.37868333,6273 -45486,CCN(CC)C(=S)SCC(=O)N1CCC(C(N)=O)CC1,0,0.06351472,23019 -45498,COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.26021636,10810 -45539,C=CCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.48411012,3877 -45550,O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccs1,0,0.5634936,2641 -45555,CCOC(=O)c1c(/N=C/C2=C(O)CC(C)(C)CC2=O)sc(C)c1C,0,0.49118876,3735 -45556,N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(Cl)cc2)cs1,0,0.8373856,238 -45579,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1,0,0.10528132,20929 -45628,C[N+](C)(C)CCCCCC(=O)/C=N/O,0,0.3656228,6654 -45641,CCOC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O,0,0.7023104,1091 -45669,CCCC(O)(CCC)C(=O)NN(C(=O)OC)c1ccccc1,0,0.21266952,13414 -45675,COC(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)cc1,0,0.45465598,4469 -45678,CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.49575025,3655 -45697,CC(SC(=S)N(C)Cc1cccs1)C(=O)O,0,0.2321579,12337 -45718,O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O,1,0.8231292,302 -45756,COc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O,0,0.379303,6248 -45775,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)cc1C,0,0.5847994,2359 -45793,O=C(O)/C=C/c1coc2ccccc2c1=O,0,0.13791971,18611 -45855,COC(=O)C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.30972195,8604 -45860,Cc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.34490713,7321 -45887,COc1ccc(CCNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.06884791,22843 -45893,CCC(=NCCC(c1ccccc1)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.5234832,3223 -45919,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.2782811,9888 -45938,CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1,0.43679455,4832 -45952,CCCC(C)C1(CC)C(=O)NC(=O)N=C1N,0,0.16115406,16992 -45963,COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)ccc1O,0,0.7338556,821 -45969,COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)ccc1O,0,0.477676,4014 -45981,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.20998852,13579 -45985,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.13790049,18614 -45987,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.24481404,11620 -45988,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.16173892,16936 -45994,COc1ccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.1631519,16825 -45996,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccccc1Cl,0,0.27575687,10007 -46012,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1,0,0.25316176,11140 -46026,CCOC(=O)CNC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.07196325,22723 -46044,CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(F)cc1,0,0.16150872,16959 -46054,CSc1nnc(C)c(=O)n1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.12051961,19892 -46081,Cc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1C,0,0.24737749,11483 -46096,Cc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1,0,0.20930947,13627 -46103,CCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.30539045,8785 -46110,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1C,0,0.25377664,11115 -46118,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC1=CCCCC1,0,0.19541077,14564 -46119,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.1596558,17106 -46122,CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.14020889,18453 -46130,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1,0,0.68539846,1225 -46160,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1,0,0.4951186,3664 -46182,COc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.75861484,664 -46183,COc1ccc(N2CC(NC(=O)NC(C)(C)C)CC2=O)cc1,0,0.14854208,17849 -46205,O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2,0,0.7238222,910 -46207,COC(=O)Cn1c(=NC(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21,0,0.5064866,3468 -46213,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.5732769,2505 -46218,Cc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.59739405,2171 -46229,Cc1ccccc1CSCc1nc2ccccc2[nH]1,0,0.5339596,3051 -46250,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.17837897,15753 -46256,COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c1,0,0.25925273,10858 -46259,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C)o3)cc2)CC1,0,0.10869799,20721 -46266,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.21432647,13321 -46270,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.22349226,12825 -46281,CCCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.44359913,4683 -46338,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.14004877,18466 -46379,CC(NC(=O)C1(c2cccs2)CCOCC1)c1ccccc1,0,0.2527934,11169 -46398,Cc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.2313557,12389 -46419,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.38110125,6203 -46443,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC,0,0.78447723,501 -46444,Cc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1,0,0.5607366,2670 -46449,CCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.39668834,5773 -46460,Cc1nc2ccccc2nc1SCC(=O)c1ccccc1,0,0.58310336,2387 -46531,COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1,0,0.7209841,932 -46534,CC(C)(C)NC(=S)NNC(=O)c1ccccc1Cl,0,0.22378317,12808 -46539,CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,0,0.45972496,4376 -46544,O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.21044378,13554 -46552,Cc1cccc(NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)c1,0,0.48289162,3901 -46555,COc1ccc(NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.4980114,3617 -46615,CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.14019783,18455 -46628,O=C(NNc1nc2cc3c(cc2s1)OCO3)c1ccccc1,0,0.6095871,1988 -46629,Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-],0,0.4246864,5092 -46641,COc1ccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.6692825,1369 -46643,Cc1cc(C)c(C#N)c(SCc2cn3ccccc3n2)n1,0,0.55436575,2753 -46664,Cc1cccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc12,0,0.76846397,599 -46666,CCc1cccc(C)c1NC(=S)NCc1ccc2c(c1)cc(C)n2C,1,0.5685474,2559 -46678,Cc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.42995775,4972 -46680,Nc1nc2c(F)cccc2s1,0,0.28176698,9726 -46684,Cc1cccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1C,0,0.25991037,10835 -46703,CCOc1ccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)cc1,0,0.20611896,13838 -46706,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2,0,0.6264578,1786 -46709,CCc1cccc(C)c1NC(=S)NCCc1c(C)[nH]c2ccc(C)cc12,1,0.53996205,2957 -46715,COCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.20141934,14152 -46717,COc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O,0,0.076321445,22547 -46728,CN1CCN(/N=C/c2nc(-c3ccccc3Cl)n3ccccc23)CC1,0,0.48459563,3869 -46730,Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)cc1C,0,0.32639405,7952 -46743,Cc1c(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.15515973,17416 -46755,O=C(N1CCN(c2ccccc2F)CC1)C1(c2cccs2)CCOCC1,0,0.18532401,15264 -46761,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.22490738,12745 -46828,COc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1OC,0,0.3496419,7169 -46842,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(F)cc1,0,0.17109057,16291 -46847,CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(F)cc2s1,0,0.5687724,2552 -46863,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,1,0.7691973,591 -46886,Cc1ccc(C)c(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.5250581,3196 -46898,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccc(F)cc2)CC1,0,0.57509536,2475 -46901,O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1,0,0.7555428,681 -46906,Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C,0,0.2913954,9324 -46912,Cc1ccc(NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.38210675,6176 -46917,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1,0,0.78134274,522 -46966,CN(C)CCCN(C(=O)c1cc2ccccc2oc1=O)c1nc2ccc(F)cc2s1,0,0.51831037,3300 -46967,Cc1ccc2nc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1,0,0.47869205,3991 -46972,Cc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1,1,0.785378,495 -46988,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC,0,0.11424205,20338 -46992,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1[N+](=O)[O-],0,0.36422503,6694 -46999,COc1ccccc1N1CC(C(=O)Nc2nnc(SCc3ccccn3)s2)CC1=O,0,0.12921861,19237 -47027,CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1,1,0.78164035,519 -47028,COc1cccc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)c1,0,0.2667962,10461 -47046,CCCOP(=O)(OCCC)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.5157304,3323 -47057,Fc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.17293452,16145 -47059,CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)cc1C,1,0.80879897,372 -47077,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.3687464,6561 -47084,Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1,0,0.57923925,2425 -47097,O=C(NCC1CCCO1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.1389162,18532 -47103,Cc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,0,0.16030565,17058 -47110,CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.15796287,17217 -47137,Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1C,0,0.34685147,7255 -47138,Cc1ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc1,0,0.35282138,7065 -47144,Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.13448547,18840 -47145,Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.16864729,16444 -47152,COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC,0,0.1314697,19063 -47179,CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCOCC1,0,0.109205976,20695 -47191,Cc1cccc(CSc2ccc(-c3ccco3)nn2)c1,0,0.34230372,7416 -47200,Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1,0,0.20271333,14080 -47229,O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.087287985,21997 -47246,COc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cc(=O)oc2c1,0,0.19749397,14398 -47257,COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(OC)c1OC,0,0.20356122,14022 -47260,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1,1,0.48447785,3870 -47284,CSc1ccc(CN(C)CC(=O)Nc2cccc(Br)c2)cc1,0,0.25691423,10961 -47321,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Br)cc1,0,0.10040289,21228 -47324,CCC(C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1,0,0.22774589,12585 -47325,Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc3c(c2)CCC3)CC1,1,0.5790491,2428 -47333,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.40507045,5547 -47377,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(Br)cc1F,0,0.27975622,9814 -47398,COc1ccc(C)cc1N(C(=O)c1ccccc1)c1nc2ccccc2s1,0,0.7434491,760 -47403,Cc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl,0,0.65220666,1535 -47430,COc1ccc(CCNC(=O)CSc2ccc3ccccc3c2)cc1OC,0,0.5393137,2967 -47440,CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccccc3OC)c[nH]c12,0,0.33116704,7780 -47474,O=C(N=C1c2ccccc2CN1c1ccc(F)cc1)c1ccc(Cl)nc1,0,0.62561494,1800 -47489,COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)C(C)C)c([N+](=O)[O-])c1,0,0.35161975,7113 -47492,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nccn1C,0,0.046500128,23379 -47496,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1,0,0.3272699,7916 -47501,Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)c1,0,0.28798229,9465 -47519,COc1ccc(CCNC(=O)CC2SC(=NCCC(C)C)NC2=O)cc1OC,0,0.10871398,20719 -47534,Nc1cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1Cl,0,0.352918,7063 -47539,CCOCCCNCC(O)c1ccccc1,0,0.23373422,12236 -47583,CCC(CC)NC(=O)CON=C1c2ccccc2-c2ccccc21,0,0.49922448,3596 -47584,Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.74117774,771 -47586,COc1ccc(Cl)cc1C(=O)NNC1CC(=O)N(Cc2ccc(Cl)cc2)C1=O,0,0.2412065,11822 -47609,Cc1c(C(=O)NN)nc2ccccn12,0,0.28809142,9460 -47612,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccc(F)cc3)C2=O)cc1OC,0,0.09611416,21510 -47640,CCOC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.40666354,5511 -47644,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.5637298,2636 -47645,CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OCC)cc2)c1C,0,0.75351316,698 -47659,CCC(C(=O)OCC(=O)Nc1c(Cl)cccc1Cl)c1ccccc1,0,0.1502564,17748 -47678,Nc1ccccc1Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1,0,0.7842057,503 -47695,COC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1,1,0.56944853,2543 -47712,CCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.34186065,7439 -47726,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)cc1,0,0.14008172,18462 -47792,Cc1cccc(C)c1Nc1nnc(SCc2cn3cccc(C)c3n2)s1,0,0.5714088,2522 -47794,CCc1cccc2c(C(=O)CCl)c[nH]c12,1,0.8886949,79 -47798,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.1948437,14596 -47816,CC(=O)Nc1ccc(Oc2cnccn2)cc1,0,0.21375108,13352 -47829,O=C(NC1CCS(=O)(=O)C1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.10403994,21001 -47830,CCCCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.09385742,21643 -47854,CCCCN(C(=O)CN1CCOCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07981804,22367 -47858,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1c(Cl)cccc1Cl,0,0.33546123,7660 -47860,CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2nc1CC,0,0.36749634,6601 -47887,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.34318817,7391 -47892,O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)c1c[nH]c2ccccc12,0,0.48874444,3779 -47895,CC1CCc2c(sc3nc(CN4CCN(S(=O)(=O)c5ccccc5[N+](=O)[O-])CC4)[nH]c(=O)c23)C1,0,0.2887803,9423 -47902,N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2)cn(C2CCCCC2)c1=O,0,0.42659646,5048 -47912,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(C)CCC(C)C,0,0.24144526,11807 -47930,Cc1ccc(F)cc1NCC(=O)Nc1ccc(Br)cc1,0,0.28721833,9498 -47937,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(O)cc1,0,0.18738844,15117 -47941,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1,0,0.24317433,11713 -47953,FC(F)(F)c1ccc(Oc2ccc3cc(Br)ccc3c2)nc1,0,0.7729677,567 -47962,COc1ccc(Cl)cc1NC(=O)C(C)NC(c1ccccc1)c1ccccc1,0,0.42226115,5148 -47989,CC(C)CCNC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.1574306,17257 -47991,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.2580606,10906 -47998,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.31096363,8549 -48012,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1,0,0.51267684,3370 -48022,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.4266441,5046 -48024,CCOC(=O)C1C(c2ccc(O)c(OC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.2481934,11428 -48048,COCC(C)NC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.3599116,6856 -48061,COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2ccccc2F)s1)c1ccccc1,0,0.54888433,2820 -48104,Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12,0,0.7162605,969 -48122,C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21,0,0.30307457,8876 -48147,CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(=S)N1,0,0.116764285,20153 -48165,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1cnc2ccccc21,0,0.3116667,8511 -48175,CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.17108677,16294 -48183,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1,0,0.24600624,11556 -48187,O=C(Nc1ccc(C(F)(F)F)cc1-c1ccccc1)c1ccccc1,0,0.75162363,708 -48201,CC(NC(=O)CN1CCc2ccccc21)c1ccccc1,0,0.21331128,13382 -48211,CC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.083200075,22203 -48240,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.2353261,12159 -48259,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(Cl)cc1,0,0.42484048,5085 -48262,Cc1ccc(NC(=O)CNc2ccc(Cl)cc2F)cc1,0,0.3208486,8153 -48275,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.25625718,10992 -48276,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.13113567,19082 -48296,CCn1c(-c2ccccc2)csc1=Nc1ccc(S(=O)(=O)O)cc1,0,0.60909504,1999 -48300,CN(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07286569,22680 -48310,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1,0,0.5254376,3186 -48329,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4)CC3)c2O1,0,0.17752033,15808 -48344,CN(C)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1,0,0.43280333,4912 -48370,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl,0,0.2894352,9400 -48377,Cc1ccc(NC(=O)CN(C)C(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.07339998,22655 -48383,Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl,0,0.76536244,621 -48384,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21,0,0.55118346,2792 -48422,CCc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.13751657,18641 -48430,Cc1ccc(N=C(NO)c2nonc2N)c(C)c1,0,0.2773394,9925 -48465,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,0,0.38368928,6126 -48472,CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1,0,0.11559723,20236 -48477,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.12566756,19511 -48491,CCOc1ccc(N=C(C)c2ccccc2O)cc1,0,0.53039384,3115 -48506,CC(=C\C(=O)O)/C(=C/c1ccc(C)o1)C(=O)O,0,0.53731954,2991 -48508,CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)n1,0,0.23186493,12356 -48523,Cn1cc(C(=O)NCc2ccccc2F)cn1,0,0.07634244,22545 -48537,CCOc1cc(/C=N/NC(=O)C(=O)NC2CC2)cc(Br)c1O,0,0.19232103,14772 -48539,Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)c(C)c1,0,0.67245024,1345 -48543,COc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1,0,0.5278678,3150 -48558,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(=O)c2ccccc2[O-])cc1C,0,0.7205092,935 -48570,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.17107645,16295 -48589,COc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1[N+](=O)[O-],0,0.29636154,9122 -48612,O=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2,0,0.6084316,2012 -48613,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,1,0.68513286,1229 -48621,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccccc3)CC2)cc1,0,0.209213,13637 -48624,Cc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.27026492,10288 -48633,Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1,0,0.49442184,3672 -48634,Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1,0,0.49442184,3673 -48635,CCCc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.46675444,4207 -48651,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccn(C)n1,0,0.43218255,4925 -48655,CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(C(=O)O)cc1,0,0.17318085,16117 -48699,CCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.19582489,14534 -48742,COc1cc2c(cc1OC)CC(=O)N(C)CC2,0,0.26356682,10627 -48754,CC(C)CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.100156344,21246 -48764,CCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccccc1,0,0.5193913,3282 -48802,CNC(=S)N=Nc1c(O)[nH]c2ccccc12,0,0.18580249,15233 -48810,CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1,0,0.22194682,12919 -48816,CCOC(=O)Cn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.6805232,1277 -48817,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.1918708,14802 -48833,CCOC(=O)CNNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.3114245,8526 -48834,Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1C,0,0.098877646,21343 -48843,N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O,0,0.7337808,822 -48878,COC(=O)C1=C(C(=O)OC)N2C=CC=CC2(C)C(C(=O)OC)=C1C(=O)OC,0,0.14114861,18399 -48880,Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)o1,0,0.7297834,861 -48889,CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)[nH]c(=O)c12,0,0.60143584,2116 -48916,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl,0,0.1024544,21087 -48920,CCOC(=O)/C(N=Nc1cc(C(=O)O)cc(C(=O)O)c1)=C(\O)CCl,0,0.6346825,1706 -48968,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.1675576,16532 -48986,CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0820543,22254 -48988,CCN(CC)c1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1OC,0,0.6409703,1625 -49001,CCc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2)cc1,0,0.13250954,18978 -49009,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.3311674,7778 -49033,CCOc1ccccc1N(C(=O)Nc1cccc(Cl)c1)C1=NC(C)CS1,0,0.4808555,3949 -49062,Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1,1,0.8312122,264 -49096,CCC(C)NCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl,0,0.31455648,8406 -49097,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2,0,0.50549096,3483 -49099,O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1,0,0.60764724,2028 -49105,Cc1c(C(=O)N/N=C/C(C)C)[nH]c2ccc([N+](=O)[O-])cc12,0,0.6044318,2075 -49109,O=C1C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1,0,0.6609629,1450 -49111,COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)[nH]c2=O)cc1OC,1,0.5455707,2873 -49130,CCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1,0,0.63574827,1693 -49132,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O,0,0.4267358,5043 -49142,COc1cccc(/C=N/NC(=O)CN2C(=O)NC3NC(=O)NC32)c1,0,0.18097433,15552 -49215,C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.4613559,4331 -49225,COC(=O)c1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.33431527,7691 -49284,COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC,0,0.5156092,3326 -49296,COc1ccc2cnnc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2c1OC,0,0.35218427,7093 -49316,N#CCCn1nc(-c2ccc(Br)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.72269404,916 -49333,Nc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.17494684,15996 -49348,Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1,0,0.46196774,4322 -49372,CCc1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.22662276,12647 -49383,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.12091371,19875 -49410,CNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1,0,0.27316198,10153 -49433,NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,1,0.32926643,7849 -49449,CCC(/C=N/NC(=O)CCCCC(=O)N/N=C/C(CC)CC)CC,0,0.5776316,2444 -49472,O=C(Nc1ccc(Cl)cc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1,0,0.61922336,1872 -49488,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2n1,0,0.37893924,6258 -49498,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.7112195,1015 -49511,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.16139194,16973 -49524,CC(C)(CO)N=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,0,0.26461276,10574 -49531,Cc1cc(N(C)C)ccc1[N+](=O)[O-],0,0.27624118,9985 -49549,O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(OC(F)F)cc1,0,0.27136222,10243 -49558,O=C(Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21)Nc1ccccc1F,0,0.35810813,6914 -49566,Cc1nn(Cc2ccccc2)c(C)c1N,0,0.24301755,11720 -49569,CCOc1ccc(Br)cc1CNCCN1CCOCC1,0,0.24585818,11567 -49586,Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.16423269,16750 -49589,CC(C)C1(C(C)C)OC(=O)c2ccccc21,0,0.3903632,5940 -49594,Cc1cc([N+](=O)[O-])ccc1N(C)C,0,0.26354513,10629 -49597,CCCCC(=O)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.26695755,10446 -49609,COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1,0,0.74872434,723 -49624,Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n[nH]1,0,0.37451944,6403 -49638,Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O,0,0.253992,11101 -49641,O=C(O)c1cn(Cc2ccccc2)c2ccccc2c1=O,0,0.21960795,13062 -49651,C=CCn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.73121,842 -49660,CC(=O)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.14640932,18016 -49663,O=C(COc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.34040558,7484 -49682,COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,1,0.39521116,5819 -49688,O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.16741389,16542 -49735,Cc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.09538593,21554 -49755,COC(=O)CCC(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,1,0.22568873,12708 -49764,c1ccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc2c1,1,0.88545567,85 -49769,COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1,0,0.18601911,15224 -49785,Cc1cc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1,0,0.7470286,733 -49792,O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.45273754,4509 -49795,O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3)[C@H]2C1,0,0.17244364,16181 -49797,O=C(N/N=C/c1cccc(F)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.7222697,920 -49808,Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1,0,0.50052905,3574 -49815,N#Cc1c(SCC(=O)Nc2ccccc2)nsc1SCC(=O)Nc1ccccc1,0,0.38409373,6116 -49818,Cc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c1,0,0.6658162,1403 -49841,Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.20850757,13677 -49842,CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.22383875,12806 -49866,Cc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.40717912,5498 -49884,Cc1nc(NC(=S)NC(=O)c2cccs2)ccc1Br,0,0.38271302,6158 -49914,CC1=C(C)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C(C(=O)O)C1,0,0.1371654,18669 -49922,CCc1cc2c(=O)[nH]c(COC)nc2s1,0,0.36135003,6792 -49939,Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.8055506,387 -49959,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1,0,0.20757666,13732 -49965,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1,0,0.10349838,21037 -49987,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.16346009,16800 -50001,CC1CN/C(=C\C(=O)c2ccc(Br)cc2)C(=O)N1,0,0.51001805,3418 -50027,Cc1ccc(C)c(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.19776405,14380 -50041,CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12,0,0.70518,1068 -50087,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,0,0.7658067,619 -50135,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.16355212,16794 -50151,NNC(=O)C1CC1c1ccc(Cl)cc1,0,0.2917704,9309 -50163,CCOC(=O)NC(=O)C(=CNc1ccc(C)cc1)C(=O)NC(=O)OCC,0,0.31798512,8259 -50164,CCOC(=O)NC(=O)c1cn(C(CC)CO)c(=O)[nH]c1=O,0,0.07418888,22623 -50178,CCC(/C=N/NC(=O)C(N)=O)CC,0,0.29420304,9201 -50191,CCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.09622081,21505 -50196,COc1ccc(CCNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1,0,0.15360051,17527 -50203,Cc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1,0,0.17711543,15841 -50205,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccs3)C2=O)cc1,0,0.13961081,18491 -50225,COc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])coc2c1,0,0.16570516,16660 -50235,Cc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.30582598,8761 -50242,CN(C)c1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,0,0.6846632,1231 -50285,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccs3)C2=O)cc1,0,0.2425171,11751 -50287,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.17198703,16230 -50297,Cc1c(C(=O)O)oc2c1/C(=N\O)CCC2,0,0.18928306,14989 -50309,CCC(c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C,0,0.25035024,11303 -50317,CCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.36317533,6724 -50342,COc1cc2c(cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12,0,0.81180346,352 -50358,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.33938932,7529 -50364,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.44052577,4743 -50365,CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,0,0.28382382,9635 -50369,CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.16555624,16669 -50396,O=C(Nc1ccc(F)cc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.23515096,12170 -50429,FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2C(F)(F)F)c1,0,0.71364856,993 -50445,CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1,1,0.88303626,93 -50449,Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1,1,0.6840782,1239 -50453,CC(C)(CNC(=O)c1sc2cc(F)ccc2c1Cl)N1CCOCC1,0,0.36959717,6532 -50455,CCN(c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1)C(C)C,0,0.16682434,16573 -50456,CC(NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1,1,0.49126342,3734 -50457,Clc1ccc(-c2nnc(CNC3CC3)o2)cc1,0,0.17757045,15806 -50465,COc1ccc(NC(=O)c2ccccn2)cc1OC,0,0.28019902,9800 -50478,Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1C,0,0.49267298,3711 -50482,CC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1,0,0.29192683,9303 -50527,Cc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1,0,0.48085976,3948 -50530,CCC(CC)=NNC(=O)c1ccccc1OCc1ccc(F)cc1,0,0.42277625,5134 -50535,Cn1c(Cc2ccccc2)n[nH]c1=S,0,0.21005115,13578 -50553,O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.4337612,4891 -50569,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,0,0.28638542,9537 -50572,COc1cc(C=O)ccc1OCCCOc1ccc([N+](=O)[O-])cc1,0,0.5818532,2401 -50573,CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OC)cc1OC,0,0.5668285,2587 -50586,CC1(C)CC(NC(=O)C(Cl)(Cl)Cl)CC(C)(C)N1,0,0.37012422,6522 -50605,c1ccc(OCCOc2cccc3cccnc23)cc1,0,0.52219456,3241 -50609,COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1,0,0.2462708,11540 -50621,CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.28458285,9599 -50631,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(CCO)CC1,0,0.14571084,18077 -50658,Cc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.5897475,2283 -50660,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1,0,0.1858689,15231 -50665,Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.082351804,22241 -50674,C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1,0,0.24888012,11392 -50679,CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.17464358,16022 -50689,O=[N+]([O-])c1ccc(N2CCCC2)c(F)c1Br,0,0.344071,7351 -50721,CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21,0,0.6177515,1883 -50726,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12,0,0.55731195,2719 -50732,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(C)cc1,0,0.16268434,16859 -50753,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl,0,0.061150413,23091 -50792,Cc1cc(OCC(=O)NC(C)(C)C)ccc1Cl,0,0.26255432,10683 -50795,CCNC(=O)NC(=O)C(C)On1nnc2ccc(S(=O)(=O)N(CC)CC)cc21,0,0.078261115,22450 -50804,COc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1,0,0.51015764,3414 -50817,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1,0,0.3266543,7938 -50819,CCC(CC)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.5473687,2850 -50821,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cccc1[N+](=O)[O-],0,0.20845348,13681 -50855,COC(=O)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,0,0.43055314,4960 -50867,Cc1cccc(C(=O)N/N=C/c2ccccn2)c1,0,0.21450685,13316 -50882,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21,0,0.69064003,1174 -50884,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)ccc2OC)c1,0,0.1791698,15696 -50906,CCc1ccc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1,0,0.8473459,200 -50922,COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.8273241,285 -50952,COc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1OC,0,0.45902428,4388 -50969,CCOC(=O)COc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1,0,0.41774273,5247 -50990,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2OC)CC1,0,0.24895617,11386 -51001,CC1(C)COC(/C=C/c2ccc([N+](=O)[O-])cc2)=N1,1,0.65873134,1470 -51021,COC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C,0,0.2827568,9678 -51023,Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.5614006,2662 -51043,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1,1,0.9281008,25 -51062,CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.79839337,423 -51071,CCOc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.58515537,2351 -51111,O=C(Nc1ccccc1Br)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.16842516,16462 -51131,COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)cc2)nc1C,0,0.70579886,1059 -51142,COc1cc(OC)cc(C(=O)N2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1,0,0.32410207,8026 -51151,CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C,0,0.31521544,8379 -51172,Cc1ccc(OCCCCN2CCC(C)CC2)c(Br)c1,0,0.2972654,9088 -51180,CNC(=S)Nc1ccc(Br)cc1,0,0.30462012,8817 -51181,CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.41986135,5207 -51189,Clc1cccc(Oc2ncccn2)c1,0,0.24395639,11665 -51195,COc1ccccc1N1CCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1,0,0.24810427,11434 -51225,COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OC)cc1,0,0.15131415,17670 -51247,Fc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.33469784,7680 -51254,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.13018729,19175 -51259,CCc1cccc(CC)c1C(O)c1cccnc1,0,0.26580915,10509 -51263,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.3170829,8299 -51271,COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)cc1,0,0.42555588,5071 -51283,O=C(/C=C/c1ccccc1)NCCN1CCOCC1,0,0.1127026,20440 -51304,CCCNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.11523469,20267 -51311,CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(OC)cc2)C1=O,0,0.53597534,3016 -51316,CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1,1,0.5901561,2280 -51326,COc1cccc2c1OCC/C2=N\NC(=O)COc1ccc(C)cc1,0,0.39989534,5691 -51344,CCOC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)C1,0,0.11682491,20148 -51350,CCC(=O)Nc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1,0,0.32261208,8083 -51356,Cc1ccc(OCCC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.18276526,15426 -51398,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.27184954,10221 -51412,COc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,1,0.74194807,765 -51436,CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1,0,0.42461902,5093 -51438,COC(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.3859439,6066 -51439,C=CCNC(=S)NC1CC(C)(C)NC(C)(C)C1,0,0.23082104,12427 -51449,Cc1cc(C)c(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c1C,0,0.29020086,9367 -51452,COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O,0,0.09339982,21668 -51458,CCC(=O)NC(=S)Nc1ccc(OC)cc1OC,0,0.17951119,15673 -51474,COc1ccccc1-n1c(C)c2c(OC)cccc(=O)c2c1C,0,0.5917272,2255 -51479,Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1C,0,0.71604556,972 -51484,COc1cc(/C=N/O)cc(Cl)c1OC,0,0.5040192,3514 -51488,COCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.10117324,21176 -51494,C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)C(=O)NC1CCCCC1,0,0.13750292,18643 -51530,CC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.12776738,19353 -51535,COc1cc(OC)c(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl,0,0.3281273,7888 -51556,COc1cc(-c2nc(-c3cccnc3)no2)cc(OC)c1OC,0,0.3849706,6086 -51563,CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.57499224,2479 -51576,COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.11617666,20204 -51577,COC(=O)c1ccc(CSc2nnc(C)n2N)o1,0,0.087817535,21969 -51592,Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1,0,0.7215954,927 -51594,S=C(NCc1ccccc1Cl)NC1CCCC1,0,0.17027968,16349 -51596,NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1,0,0.25188968,11225 -51604,CCN(C(=S)Nc1cccc(C)c1)c1ccccc1,0,0.34456733,7330 -51625,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(Br)cc1,0,0.5655585,2608 -51635,CCCCNC(=S)N(C)/N=C/c1ccccc1F,0,0.18957868,14975 -51659,CCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,0,0.48001316,3966 -51667,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(C)c1C(C)=O,0,0.27167925,10231 -51697,CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.48877347,3777 -51705,CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1,0,0.37133935,6483 -51728,COc1ccc(NC(=S)NCCCc2ccccc2)cc1,0,0.3690989,6545 -51729,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.37331766,6432 -51762,Cc1cccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)c1,0,0.6909412,1169 -51776,Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)nc1,0,0.4074804,5492 -51788,CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.13896513,18528 -51790,CCCNC(=O)/C=C/c1ccc(C(C)C)cc1,0,0.33998215,7506 -51813,C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.30238524,8896 -51816,Cn1cnc([N+](=O)[O-])c1Sc1ccc(Br)cc1,1,0.4993429,3593 -51821,Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1,0,0.17497154,15992 -51837,COC(=O)c1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.12749621,19380 -51883,Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.19182095,14808 -51918,O=C(Nc1cccc(C(F)(F)F)c1)C1(c2ccccc2)CC1,0,0.31649998,8320 -51926,CCn1nc(C)c(/C=N/NC(=O)c2c[nH]c3ccccc23)c1C,0,0.498241,3611 -51935,COc1cccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCC4)c1,0,0.43351942,4896 -51962,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.049399402,23342 -51964,Cc1cc(C)c(NC(=O)Nc2ccccc2)c(Cl)c1,0,0.44747165,4615 -51973,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.46048644,4355 -51979,Brc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.5749222,2483 -52013,CCCn1nnnc1NC(=O)COc1ccc(CC)cc1,0,0.12505987,19567 -52018,Cc1cccc2cc(-c3ccccc3)c(-c3ccccc3)c[n+]12,0,0.8419828,216 -52060,Cc1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.2834565,9647 -52097,Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1,1,0.6658148,1404 -52116,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1292715,19234 -52125,CCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1,0,0.20772651,13719 -52130,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)Cc1ccccc1,0,0.22943059,12500 -52137,CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.11521022,20268 -52159,CN(C)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1,0,0.08217312,22248 -52182,Cc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1,0,0.30255023,8890 -52202,COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1,1,0.8927753,70 -52206,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2cc(C)ccc2C)c1,0,0.24959092,11349 -52214,CCc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.56670254,2588 -52237,COC(=O)N/N=C1\CCCc2ccccc21,0,0.251652,11236 -52255,COc1cc(/C=N/NC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccco1,0,0.62086076,1862 -52289,CCC(=O)Nc1cc(C(C)(C)C)ccc1C(C)=O,0,0.2295539,12493 -52290,NC(N)=NC(N)=Nc1ccc(SC(F)(F)F)cc1,0,0.33846024,7564 -52292,COc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1,0,0.43226993,4921 -52375,COc1cc2nc3occc3c(OC)c2cc1OC,0,0.63595057,1691 -52399,COc1cc(C(=O)O)ccc1O,0,0.12097246,19872 -52419,C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C)cc1,0,0.26085463,10778 -52431,CCCCNC(=S)Nc1cccc(C(C)=O)c1,0,0.21167585,13484 -52435,CCCCCCCCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.89508486,62 -52453,COc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1,1,0.48340076,3889 -52461,CC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1,0,0.5466659,2858 -52462,Cc1c(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccn2c1CCC#N,0,0.68016714,1282 -52472,O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.47656763,4030 -52481,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1,0,0.106831536,20837 -52492,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.16800952,16498 -52527,O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21,0,0.624041,1817 -52540,Cc1cc(C)cc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.4178936,5245 -52560,CCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.15888359,17165 -52573,COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1,0,0.49820414,3614 -52577,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(F)cc1,0,0.17167722,16257 -52583,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c(Br)c1,0,0.15526767,17413 -52595,Cc1ccc(C(NC(=O)N(C)Cc2ccccc2)C(Cl)Cl)cc1F,0,0.33808127,7572 -52619,CCOc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1,0,0.6382083,1656 -52621,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1,0,0.23806201,12012 -52626,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1Cl,0,0.35692084,6950 -52632,CN(C)c1ccc(P(=O)(Nc2ccccc2)N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.3764762,6353 -52635,Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1,0,0.50474644,3498 -52636,CN1/C(=C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21,0,0.49659818,3635 -52646,CCOC(=O)c1c(/N=C/C2C(=O)CC(C)(C)CC2=O)sc(C)c1C,0,0.376795,6341 -52650,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,0,0.2654248,10529 -52663,CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1,0,0.34423456,7344 -52664,O=C(Oc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.25261554,11183 -52675,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1,0,0.12715922,19411 -52680,CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.17999835,15631 -52682,CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.18230172,15468 -52684,COc1ccc(-n2c(C)cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2C)cc1,0,0.7745383,557 -52686,O=C(O)CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.25037134,11301 -52687,COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.30728677,8707 -52689,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.16975646,16375 -52721,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1,0,0.61409765,1924 -52770,Cc1ccc(C(=O)NC(=S)Nn2cnnc2)cc1,0,0.12281684,19736 -52789,Cc1ccc(C(=O)NC(c2ccccc2)C(Cl)Cl)cc1,0,0.33797842,7574 -52791,CNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl,0,0.5940621,2223 -52797,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCOC(=O)c2ccc(Cl)cc2)n1,0,0.5064661,3469 -52806,CC(NC(=O)COC(=O)c1ccccc1Br)c1ccccc1,0,0.13035841,19159 -52817,COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1,0,0.09474925,21586 -52840,COc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.11341231,20400 -52871,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccccc1,0,0.34146306,7452 -52895,COc1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.47001168,4146 -52905,COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.8917348,72 -52946,Cc1c(Cl)cnc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1Cl,0,0.5027817,3532 -52956,Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccccc3Cl)c2c1C,0,0.8595738,163 -52960,CC1(c2ccccc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O,0,0.19973601,14255 -52992,Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.11290716,20424 -53007,COC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc2c1CCCCC2,0,0.5734105,2502 -53010,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.2642361,10590 -53035,Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Br)c1O,0,0.58232856,2396 -53079,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F,0,0.7691496,593 -53089,Cc1ccc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1,0,0.68654114,1217 -53097,CSc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2Cl)cc1,0,0.7017464,1098 -53102,O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCc2ccccc21,0,0.06978502,22814 -53118,COc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1,0,0.7484142,726 -53122,O=C(CSc1c(Cl)cccc1Cl)NC1CCCc2ccccc21,0,0.38074523,6210 -53136,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C,0,0.08266738,22228 -53151,CC(Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(Cl)cn1,0,0.43615562,4849 -53162,CCC(CC)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22224405,12904 -53189,CC1CCCC(C)N1/N=C/c1cc(Br)cc(Br)c1O,0,0.63293856,1720 -53208,Cc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)o1,0,0.2408637,11841 -53238,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.47607493,4036 -53271,Cc1cc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)ccc1[N+](=O)[O-],0,0.08745157,21993 -53281,O=C(Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21)c1ccccc1,0,0.6956781,1135 -53282,O=C(/C=C/c1ccccc1)NCCc1ccc2c(c1)OCCO2,0,0.26581645,10508 -53322,O=C(COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1cccc(F)c1,0,0.13615741,18737 -53327,CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1,1,0.57028407,2534 -53336,COc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.121508166,19835 -53338,COc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,0,0.6550778,1498 -53365,O=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1,0,0.1205021,19894 -53376,CC(NC(=S)Nc1c(Cl)cccc1OC(F)F)C(C)(C)C,0,0.28395993,9629 -53384,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccccc1,0,0.09292091,21705 -53388,Cc1cccc(C)c1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.60941,1992 -53410,CC(OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.47760394,4016 -53411,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1,0,0.41795385,5243 -53420,CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)cc1,0,0.7312291,841 -53480,Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1ccc(F)cc1,0,0.3664883,6626 -53488,CC(C)N(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.099028625,21332 -53493,COc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.061853606,23074 -53502,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.5666362,2590 -53509,COc1ccc(CCNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.076957665,22509 -53528,CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.12875675,19273 -53554,COc1ccccc1CNC(=O)COC(=O)Cc1c(Cl)cccc1Cl,0,0.073807985,22636 -53596,Cc1cccc(C)c1NC(=S)N(c1ccccc1)C(C)C,0,0.3627537,6737 -53598,Cc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.09920277,21317 -53603,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1Cl,0,0.8704428,130 -53608,COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1,0,0.51985836,3277 -53610,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.34005934,7499 -53612,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccc(Cl)cc1Cl)c1cccc(F)c1,0,0.3117719,8504 -53623,CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1,0,0.18751672,15103 -53646,c1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)cc1,0,0.6554861,1496 -53664,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC3C=CC2C3)cc1,0,0.14998163,17773 -53674,Cc1ccc(C(=O)NC(C)c2ccc(F)cc2)cc1,0,0.30309218,8875 -53678,Cc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)[nH]c2c1,1,0.486408,3831 -53691,COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2,0,0.5520256,2782 -53715,CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1ccc2c(c1)OCO2,0,0.62054515,1867 -53716,Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1,0,0.25351888,11125 -53719,O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1[N+](=O)[O-],0,0.24495605,11615 -53723,O=C(Nc1cccc(C(F)(F)F)c1)C(SCCO)c1ccccc1,0,0.31528944,8372 -53736,CC(/C=N/NC(=O)CSc1nc(C)cc(C)n1)=C\c1ccccc1,0,0.7169098,964 -53739,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F,0,0.7145386,981 -53747,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.570216,2536 -53767,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.25252756,11189 -53771,O=C(Nc1ccc(OC(F)F)c(Cl)c1)C(c1ccccc1)c1ccccc1,1,0.6254851,1802 -53781,CNC(=O)N(C1=NCCCCC1)c1ccc(Br)cc1,0,0.26113153,10761 -53798,O=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.084662564,22120 -53803,CNc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.8934376,67 -53808,CCc1cccc(CC)c1NC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F,1,0.7615297,647 -53832,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.34378257,7363 -53880,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C,0,0.12750316,19378 -53900,Cc1ccc(OCC(=O)NC2CCCc3ccccc32)c(C)c1,0,0.31258583,8478 -53916,CCCCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.14548685,18090 -53930,COc1ccc(NC(=O)/C=C/c2ccccc2)cn1,0,0.51853514,3298 -53974,CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.2745242,10073 -53979,N#Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.24888544,11391 -53990,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl,0,0.15155964,17650 -54005,N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2,0,0.47859085,3995 -54027,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(OC(F)F)c1,0,0.58275366,2390 -54054,O=C(CCCOc1ccccc1)NC1CCCc2ccccc21,0,0.22922881,12513 -54075,O=C(NC1CCCc2ccccc21)c1ccccc1,0,0.2541826,11086 -54082,O=C(Nc1ccccc1OC(F)F)C1CCCN1C(=O)c1cccs1,0,0.10774854,20777 -54089,COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2,0,0.3721335,6455 -54090,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.20142193,14151 -54116,COC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5077819,3450 -54122,O=C(NC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl,0,0.20015162,14226 -54153,N#CCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.39000845,5947 -54196,C=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C,0,0.28924558,9409 -54199,Cc1ccccc1NC(=S)NNC(=O)c1cccnc1,0,0.105859965,20894 -54211,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1,0,0.1671613,16557 -54212,COCCNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.17720872,15832 -54240,Cc1cccc(-n2cc[nH]c2=S)c1,0,0.24110273,11829 -54259,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C,0,0.28545913,9568 -54281,Cc1cc(C)cc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,0,0.77665496,543 -54287,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccc(F)cc1,0,0.46505994,4255 -54300,CCCNC(=S)NCc1ccc(Cl)cc1,0,0.26952636,10320 -54309,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(F)cc1,0,0.112053715,20481 -54334,Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.043635618,23419 -54340,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)c1,0,0.08141802,22283 -54348,CCOc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1,0,0.22589847,12694 -54357,COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC,0,0.38493195,6087 -54385,CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.28851235,9442 -54399,CC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1C,0,0.7829037,513 -54409,O=C1CN(C(=O)COc2ccccc2F)c2ccccc2N1,0,0.1836609,15373 -54417,CCC(C)/C(C)=N/NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1,0,0.571771,2518 -54418,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1,0,0.38114476,6202 -54432,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.31095576,8550 -54434,Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1,0,0.68178844,1264 -54436,CC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1,0,0.6269654,1777 -54509,CCC(C)NC(=O)COC(=O)Cc1sc(N)nc1-c1ccc(C)cc1,0,0.12458112,19595 -54510,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.2543554,11075 -54525,Cc1cccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c1C,0,0.24537495,11600 -54551,O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC1CCCCC1,0,0.17404173,16057 -54564,CCNC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.2871704,9500 -54568,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1,0,0.4247727,5088 -54573,Cc1nc2ccc(Cl)cc2c(-c2ccccc2F)c1CC(=O)O,0,0.73590994,807 -54582,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1,0,0.27621293,9986 -54599,CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1,0,0.5469305,2857 -54624,Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1,0,0.24650322,11526 -54656,COc1ccccc1CNC(=O)c1ccc(OCC2CCCO2)cc1,0,0.22221497,12906 -54662,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.31923026,8209 -54664,COCCNc1nc(-c2cc3ccccc3o2)cs1,0,0.56858516,2558 -54675,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1,0,0.36419532,6695 -54699,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.12868373,19282 -54729,COC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1,0,0.26583144,10506 -54736,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1,0,0.28984937,9384 -54737,CC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.17543848,15952 -54760,COc1ccc(/C=C(\C#N)C(=O)NCCCn2ccnc2)cc1,0,0.3783166,6290 -54775,O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1c(Cl)cc(Cl)cc1Cl,0,0.1922247,14777 -54805,Cc1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2n1,0,0.36526752,6665 -54815,Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1,0,0.12881826,19267 -54819,N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.41667256,5277 -54820,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2cc(Cl)ccc2s1,0,0.4032691,5588 -54830,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O,0,0.0632485,23031 -54843,COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1,0,0.60475886,2070 -54852,CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1,1,0.6846511,1232 -54857,O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2F)s1,0,0.29712838,9092 -54861,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.07131831,22746 -54881,CCN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1,0,0.34432504,7340 -54885,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.099081025,21325 -54938,COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1,1,0.27088666,10264 -54953,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15940867,17129 -54956,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(Cl)c1OC,0,0.6829743,1256 -54993,COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)ccc1OCC#N,0,0.0799232,22361 -54996,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N,0,0.16054618,17041 -55010,Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.38308987,6149 -55048,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17710873,15843 -55077,Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1,0,0.5186877,3296 -55087,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.23306242,12267 -55094,Cc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1,0,0.3679485,6587 -55102,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1C,0,0.56592554,2600 -55108,COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.26382655,10608 -55109,Cc1nnc(SCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)s1,0,0.465065,4254 -55117,Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCl,0,0.68891025,1194 -55118,COc1cccc(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1,1,0.8878976,82 -55120,CCn1nc(C(=O)NNC(=O)COc2ccc(OC)cc2)c2ccccc2c1=O,0,0.17612444,15914 -55137,COc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.25494617,11047 -55139,Cc1cc(C)cc(C(=O)NCC(=O)OCc2c(C)noc2C)c1,0,0.16497433,16706 -55202,O=C(COc1ccc2c(c1)CCC2)NCc1ccc(Cl)cc1,0,0.42430034,5101 -55211,Cc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.20151886,14143 -55220,CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)C,0,0.3306448,7799 -55240,Cc1ccsc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.11186519,20497 -55276,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1,0,0.07936023,22396 -55291,COc1cc(-c2nnc(CSc3nnc(N)s3)o2)cc(OC)c1OC,0,0.4339308,4885 -55293,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,1,0.48915938,3770 -55296,Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1,0,0.5050394,3488 -55326,CCOC(=O)c1sc2nc(C)nc(SCC(N)=O)c2c1C,0,0.43806064,4797 -55327,COc1ccc(C(=O)NC(C(=O)NCC(=O)Nc2c(C)cccc2C)C(C)C)cc1,0,0.07692147,22511 -55356,Cc1ccc(OCC(=O)N(Cc2ccccc2)C(C)(C)C)c([N+](=O)[O-])n1,0,0.32963887,7840 -55362,COc1ccc(CCN2C(=O)CC(NNC(=O)c3cccc(O)c3)C2=O)cc1,0,0.1053711,20923 -55367,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccccc1,0,0.09794959,21400 -55370,O=C(O)c1cc2c(s1)-c1ccccc1CC2,0,0.34789857,7223 -55371,COc1ccc(-c2c(-c3csc(C)n3)c(C)nn2-c2ccccc2C)c(O)c1,0,0.6228675,1829 -55386,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1,0,0.3249993,8002 -55390,C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.3611843,6798 -55391,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2)CC1,1,0.22430393,12782 -55395,CC(=O)Nc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.21037123,13561 -55422,CC1CCCCN1CC(=O)NC(=O)NCc1ccccc1,0,0.17518447,15981 -55425,CCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.2030015,14063 -55427,Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1,1,0.8674941,137 -55442,O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1cccs1,0,0.15090951,17701 -55452,CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1)C(C)C,0,0.3877565,6012 -55458,CNC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.4773358,4021 -55499,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C,0,0.5882883,2309 -55507,COc1ccc(/C(C)=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,0,0.7658682,618 -55521,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc(F)c2)c1,0,0.7466231,738 -55562,O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.6475547,1571 -55565,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1,0,0.48544848,3853 -55597,Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1,1,0.8563754,170 -55602,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.14837454,17861 -55618,CCOc1ccc2c(c1)OC(c1ccc(C)cc1)(C(F)(F)F)NC2=O,1,0.7104046,1024 -55643,Cc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C,0,0.5436549,2902 -55647,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.725734,895 -55664,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1Cl,1,0.47941473,3974 -55666,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(N)(=O)=O)c1,0,0.49531645,3661 -55697,CCc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1,0,0.62103623,1857 -55704,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.84349936,210 -55727,CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1,0,0.13478364,18811 -55735,CC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.13815698,18595 -55743,COC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F,0,0.36055952,6833 -55765,CNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC)c(C)c3)CCCCC2)cc1C,0,0.69754577,1118 -55774,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2ccc(Cl)cc2)cc1,0,0.23112166,12406 -55786,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.14022878,18452 -55788,Cn1cccc1CC(=O)NNC(=O)Nc1ccc(Cl)cc1,0,0.18216667,15478 -55799,CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.5120412,3383 -55824,CC(NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1,0,0.15903842,17152 -55840,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1,0,0.13024814,19167 -55851,CCN(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1,0,0.20400609,13989 -55852,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.29566264,9145 -55878,CC1CN(C(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.15129098,17672 -55883,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.13461386,18827 -55904,CCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.11755226,20101 -55944,O=C(CCC(=O)c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.1683497,16467 -55947,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(C(F)(F)F)cn1,0,0.13020119,19173 -55957,CC(C)NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.2519192,11217 -55982,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1,0,0.74347097,759 -55994,O=c1cc(CNc2cc(Cl)ccc2Cl)nc2sccn12,0,0.4617187,4325 -56008,COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.06014919,23120 -56067,O=c1[nH]c(CSc2nc(-c3ccccc3)cs2)nc2ccccc12,0,0.7174681,956 -56074,O=C(COc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11885888,20010 -56111,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.5210427,3260 -56120,CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.563169,2644 -56124,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.16201532,16909 -56144,Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)O,0,0.61267936,1939 -56149,CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1,0,0.67675555,1307 -56198,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.14835173,17865 -56209,COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)ccc2C)cc1,1,0.23517437,12168 -56210,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1csc(-c2ccccc2)n1,0,0.43075672,4958 -56216,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.16748583,16539 -56223,CCOC(=O)c1sc2ncc(C(=O)c3cc(OC)ccc3O)cc2c1C,1,0.7410333,773 -56225,CCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.12515372,19558 -56234,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(F)cc3)c2)cc1,0,0.4800189,3965 -56277,COc1ccccc1OCC(=O)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1,0,0.42056727,5185 -56289,COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O,1,0.9090163,43 -56291,Cc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)N(C)C,0,0.27966392,9818 -56304,COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.49347866,3694 -56307,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.13751252,18642 -56314,COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F,0,0.37078136,6504 -56324,CC(C)C(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.19956812,14274 -56330,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)ccc1F,0,0.13547821,18774 -56335,COc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C)cc1[N+](=O)[O-],0,0.3098654,8594 -56340,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(OC)c(O)c3)ccc21,0,0.43966925,4767 -56342,COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc1O,0,0.63140726,1736 -56368,CN(C)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.05897803,23145 -56375,CCN(C(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2128625,13406 -56381,COc1ccccc1NC(=O)COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1,0,0.13376679,18889 -56382,COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1,0,0.2122154,13448 -56383,Cc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.12796952,19334 -56395,COC(=O)c1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.13583566,18752 -56424,CCc1ccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)cc1,0,0.17238174,16190 -56428,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1,0,0.1394353,18496 -56451,O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.20787105,13712 -56485,CCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.095091715,21567 -56492,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)Oc3ccccc3)ccc2C)c(C)c1,0,0.6010764,2124 -56507,CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.6627967,1433 -56509,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.38432688,6108 -56539,COc1cc(OC)cc(C(=O)NNC(=O)c2ccccc2Br)c1,0,0.21363907,13357 -56543,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.69325805,1153 -56552,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC,0,0.1843953,15341 -56564,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(O)cc2)n1,0,0.588668,2300 -56565,C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1,0,0.46428195,4273 -56569,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCCCC2)cc1,0,0.55638427,2726 -56618,Cc1ccc(NC(=O)NC(=O)COc2ccc(Cl)cc2Cl)c(C)c1,0,0.31356594,8443 -56656,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1,0,0.5821486,2399 -56662,CC(C)CCCCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.36866423,6564 -56694,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,0,0.7920814,454 -56706,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1,1,0.6261581,1793 -56722,COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O,0,0.5901676,2279 -56741,O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)Nc1ccccc1Sc1ccccc1,0,0.13733217,18652 -56744,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O,0,0.47900054,3986 -56747,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1,0,0.44785208,4603 -56778,CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1,0,0.27271652,10176 -56782,COc1ccccc1OCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.40772066,5488 -56789,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.09672939,21473 -56792,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)ccc1Cl,0,0.4082782,5475 -56800,COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(F)F,1,0.91363925,40 -56818,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c1,0,0.1965085,14476 -56834,NS(=O)(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1,0,0.2597326,10841 -56853,COc1cc2nc(CSc3nc(-c4ccc(F)cc4)cs3)[nH]c(=O)c2cc1OC,0,0.6885362,1199 -56857,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O,0,0.20770401,13723 -56861,CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.07035741,22794 -56870,CCC1(c2ccccc2)NC(=O)N(Cc2ccc(C(=O)OC)cc2)C1=O,0,0.1825862,15447 -56876,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)(C)C)cc1Cl,0,0.5021739,3546 -56933,CCO/N=C(\C)c1c(O)c2ccccc2n(C)c1=O,0,0.36257446,6742 -56943,CC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.20392385,13994 -56959,COc1ccc(/C(C)=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1,0,0.32636487,7954 -57002,CCOCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.8209101,312 -57015,Cc1cccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c1,0,0.5861064,2340 -57036,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2cccc(C)c2)C1,0,0.56535476,2614 -57059,COC(=O)C1(C)CCc2cc(OC)ccc2C1=O,0,0.22763254,12592 -57065,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(Cl)c2)cc1,0,0.41850275,5227 -57084,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.48833394,3789 -57109,S=C(NCc1ccco1)N/N=C/c1ccc(Cl)cc1,0,0.2727025,10179 -57113,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F,0,0.15336874,17537 -57147,Cc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1,0,0.56609505,2598 -57178,O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12,0,0.7050889,1069 -57181,C/C(=N\NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.3697999,6529 -57190,c1ccc2c(c1)CSc1ccccc1C2C1=NCCN1,0,0.55173016,2787 -57191,CC(C)OCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.8082876,375 -57201,CN(C)Cc1ccccc1Sc1cccc2ccccc12,1,0.6038411,2090 -57207,CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.4015498,5652 -57240,CCOc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCC,0,0.33010888,7825 -57250,COc1ccc(N(CC(=O)NCc2ccccc2)S(C)(=O)=O)cc1,0,0.11808974,20064 -57256,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c(Cl)c1,0,0.39934397,5706 -57267,CCC/C(=N\NC(=O)c1ccccc1C)c1ccccc1,0,0.43713307,4823 -57271,CCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2)ccc1O,0,0.56471795,2625 -57274,CN(C)c1c(N)[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,0,0.36072198,6825 -57287,CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.39572653,5801 -57289,COCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.36255816,6743 -57318,CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F,0,0.34269655,7406 -57337,CCn1c(CCNC(=O)c2ccc(C)cc2)n[nH]c1=S,0,0.17851864,15745 -57340,O=[N+]([O-])c1ccc(NCc2ccccn2)nc1,0,0.19170001,14818 -57341,CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.19399205,14653 -57349,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)o1,0,0.17580122,15932 -57358,COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C,0,0.49134567,3732 -57366,CCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O,0,0.6655179,1412 -57376,COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1,0,0.17417204,16048 -57390,COC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC,0,0.2918191,9308 -57408,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1,0,0.22428109,12785 -57413,Cc1cc(O)cc(O)c1C(=O)Cc1ccccc1,0,0.39090717,5923 -57424,Cc1c(C(N)=O)c(-c2ccccc2)nn1-c1ccccc1,0,0.41294265,5361 -57438,Clc1ccc(OCCCCCN2CCCC2)c(Br)c1,0,0.46516094,4252 -57446,Cc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1,0,0.3493211,7177 -57451,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n(C)n1,0,0.1709594,16303 -57453,COc1cccc(C2Cc3ccccc3C(=O)O2)c1,0,0.5653752,2613 -57469,CCn1ncc(C(=O)Nc2ccccc2C)c1C,0,0.19303747,14717 -57489,Cc1cccc(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1,0,0.55330735,2766 -57580,O=C(O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1,0,0.31522176,8378 -57583,Cc1cc(C)n2nc(N)c(N=Nc3cccc(Cl)c3)c2n1,0,0.4939865,3689 -57594,Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c(=O)n(-c2ccccc2)n1C,0,0.5007574,3567 -57609,CCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.1064614,20853 -57616,CC(=O)CCC(=O)c1ccc2ccccc2c1,0,0.44459867,4670 -57631,CCOc1c(Br)cc(C(N)=O)cc1OCc1ccccc1,0,0.46425378,4276 -57635,CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C,0,0.17402817,16060 -57641,COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1,0,0.554474,2750 -57647,CC(C)(C)C(=O)NC(=S)N1CCOCC1,0,0.09718605,21447 -57648,OCCN(CCO)Cc1csc2ccccc12,0,0.29191396,9304 -57651,O=[N+]([O-])c1ccc(NC2CCCC2)cc1,0,0.34790218,7222 -57660,COc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)c1,0,0.16145323,16967 -57674,Cc1ccccc1Oc1cc(-n2ncc(Cl)c(Cl)c2=O)ncn1,1,0.8154262,337 -57675,CC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.40171486,5647 -57679,Cn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.1400729,18464 -57683,CCSC1=N/C(=C\c2ccccc2)C(=O)N1,0,0.5071046,3462 -57711,COc1ccc(N)c2c1OCCC2=O,0,0.3442829,7341 -57725,CC/C(=N/NC(=O)CCC(=O)Nc1ccccc1OC)c1ccccc1,0,0.19075504,14884 -57744,Cc1ccc(C)c(NC(=O)c2sc(Cl)nc2C)c1,0,0.6036201,2094 -57770,O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1,0,0.6283772,1761 -57790,COc1cc(C=Nc2c(C)cc(C)cc2C)ccc1OC(C)=O,0,0.6087451,2006 -57822,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccccc1F,0,0.16154689,16955 -57846,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,0,0.22241034,12898 -57869,C(=N/N1CCOCC1)\c1cccs1,0,0.26317325,10644 -57901,CCOC(=O)C/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.17657174,15886 -57927,COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccccc2F)CC1,0,0.38363513,6128 -57965,CCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1,0,0.58832735,2307 -57984,Cc1cc([N+](=O)[O-])cnc1N1CCOCC1,0,0.19593146,14524 -58010,COC(=O)C1=C(C)NC=C([N+](=O)[O-])C1c1ccc(OC)cc1,0,0.28818536,9455 -58047,Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C1CC1,0,0.27972484,9816 -58068,Cc1nn(C)c(C(=O)NNC(=S)NCC(C)C)c1Cl,0,0.15673746,17310 -58074,CC(C)(C)OC(=O)NC1CONC1=O,0,0.18062384,15581 -58076,CN(Cc1ccccc1)C(=O)c1ccccc1Br,0,0.29996815,8989 -58083,Cc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1,0,0.28869206,9431 -58084,O=C(N/N=C/c1c(F)cccc1Cl)c1ccc(Cn2cc(Br)cn2)o1,0,0.6635978,1429 -58127,CN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21,0,0.679794,1285 -58144,CC(C)N(C)CCOC(=O)c1ccccc1Cl,0,0.25572184,11021 -58166,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(OC)c1,0,0.8879623,81 -58167,C=CCOc1ccc2nnc(C)n2n1,0,0.101678245,21138 -58177,CC1=Nc2cccc3cccc(c23)N1C,0,0.42876452,4996 -58210,Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3ccccc3[nH]2)n1,0,0.26269317,10675 -58243,Cc1ccccc1NC(=O)CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,0,0.08154654,22276 -58246,CC(C)(C)C(=O)N1CCC[C@@]1(CO)C(=O)O,0,0.23046781,12446 -58292,CCOc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1,0,0.462483,4311 -58294,COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC,0,0.8367966,240 -58301,COc1ccc(S(=O)(=O)NCC(=O)O)cc1C(=O)NC1CCCCC1,0,0.074456625,22608 -58313,COc1cccc(C=Nc2cc(C)cc(C)c2)c1O,0,0.6645379,1421 -58316,CCCCCC(=O)NCC(C)NC(=O)CCCCC,0,0.10100827,21184 -58343,Cc1ccc(C(OCCN(C)C)c2cccc(C(F)(F)F)c2)cc1,0,0.52826023,3143 -58348,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1,0,0.7223516,919 -58353,O=C(NCCO)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.29814038,9051 -58375,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1,0,0.50605893,3475 -58388,CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(OC)cc2)cc1,0,0.27517605,10041 -58417,C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1,0,0.14596392,18059 -58452,COC(=O)/C(C#N)=C/c1occc1C,0,0.48287973,3903 -58455,CCCCCCC(=O)N/N=C1\CCCc2ccccc21,0,0.44501072,4660 -58480,Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1,0,0.08965271,21869 -58487,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.5734127,2501 -58519,CCOc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.2366313,12085 -58520,Nc1ccc2c(c1)C/C(=C/c1ccco1)C2=O,0,0.61721057,1888 -58541,CC(C)(C)C(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.65174353,1540 -58542,CCn1ncc([N+](=O)[O-])c1C(=O)n1nc(C)cc1C,0,0.22426718,12788 -58549,COc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1,0,0.20228164,14102 -58551,CN(C)C(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.43193305,4931 -58563,CCCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.16930462,16407 -58585,CCCn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.61703414,1890 -58588,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.2043561,13969 -58621,Cc1cccc(C(=O)NCCNC(=O)c2cccc(C)c2)c1,0,0.19592392,14525 -58661,Cc1nc(Cl)sc1C(=O)Nc1ccc(Cl)cc1,0,0.46870452,4175 -58684,CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC,0,0.7608201,651 -58687,O=C(NCCCO)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.04250071,23434 -58696,COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl,1,0.83537805,242 -58701,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.11970595,19951 -58713,Cc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1,0,0.52918357,3129 -58727,O=C(NC(=S)NC1CCCC1)c1ccccc1Br,0,0.23811768,12006 -58736,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.062009502,23066 -58742,O=C(CSc1nnc2ccc3ccccc3n12)N1CCOCC1,0,0.05344582,23271 -58746,CCOc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1,0,0.52147895,3252 -58750,Cc1ccccc1-c1ccccc1N,0,0.4045522,5559 -58754,CC(C)c1ccc2occ(-c3nn[nH]n3)c(=O)c2c1,0,0.2941524,9205 -58763,C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1O,0,0.27002212,10303 -58774,CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.40585974,5525 -58784,Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.4843956,3872 -58789,CC(C)C(=O)NC(=S)N1CCc2ccccc21,0,0.20036644,14209 -58791,Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1,1,0.4459697,4644 -58809,COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1,1,0.576037,2466 -58887,CN(C(=O)Cc1noc2ccccc12)c1ccccc1,0,0.20974796,13592 -58891,COC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.29524076,9157 -58898,COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1,0,0.69581276,1133 -58904,O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1,0,0.24971028,11337 -58906,CN(C)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.17508316,15985 -58928,Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1,0,0.28486982,9590 -58939,Cn1ncc(Cl)c1C(=O)NCc1ccc(Cl)cc1,0,0.23526843,12164 -59010,NCCOc1cnn(-c2ccccc2Cl)c(=O)c1Cl,0,0.4354423,4860 -59011,CC/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,0,0.5060531,3476 -59012,C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1,0,0.45829192,4405 -59026,COc1cc(/C=N/O)c(Br)cc1OCC(=O)Nc1ccccc1C,0,0.67832184,1292 -59032,COCc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC,0,0.5668533,2586 -59041,CCn1c(-c2cc(-c3cc(C)ccc3C)nc3ccccc23)n[nH]c1=S,0,0.79622346,435 -59060,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.26574376,10515 -59069,Cc1cc(C(=O)N/N=C/c2cccs2)no1,0,0.33612052,7638 -59070,COc1ccc(/C=N/NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1,0,0.5686843,2554 -59083,CCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.09714699,21449 -59108,Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O,0,0.32465476,8013 -59110,Cn1c(=O)[nH]c(Nc2ccc(F)cc2)c([N+](=O)[O-])c1=O,0,0.30829194,8669 -59115,NC(=O)c1cccnc1Nc1ccccc1F,0,0.12475306,19581 -59126,O=[N+]([O-])c1ccc2cn(-c3ccccc3)nc2c1,0,0.3588853,6881 -59133,Cc1ccccc1/C=N\NC(=O)c1ccc(Cn2cccn2)o1,0,0.44420466,4675 -59159,Cc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccccc3)c2c1,0,0.27159563,10233 -59163,CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c(C)cc1C,0,0.14644624,18010 -59168,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.16061227,17037 -59186,CCOc1cc(Br)ccc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.10813008,20754 -59188,CCc1nccn1S(=O)(=O)c1cc(OC)c(Cl)cc1OC,0,0.32783678,7899 -59203,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.40291673,5604 -59245,CC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1,0,0.13591343,18748 -59294,COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N,0,0.18934752,14984 -59297,Cc1cccc(OC(C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.1564683,17329 -59298,COc1ccc(/C=C/C(=O)O)cc1COc1cccc(C)c1,0,0.29664305,9110 -59302,CCOc1cc(C2NN=C(c3ccc(C)cc3)S2)ccc1O,1,0.6655732,1410 -59311,COCCCNC(=O)CC(NCCCOC)C(=O)O,0,0.044675782,23409 -59316,Cc1nn(C)cc1CNC(=O)/C=C/c1cnn(C)c1,0,0.06543833,22969 -59328,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccccc2F)c1,0,0.11939281,19972 -59330,Cc1ccc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)cc1,0,0.1480083,17889 -59339,COC(=O)c1cc(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.2119509,13469 -59371,COc1ccccc1Oc1cc(-n2nc(C)cc2C)ncn1,0,0.35061315,7141 -59394,CCOCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.2295984,12492 -59414,CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,1,0.6702403,1357 -59458,CCCCCCCCNC(=O)c1cnsn1,0,0.21083546,13536 -59472,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,0,0.39565122,5804 -59496,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.18479599,15307 -59509,COc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21,0,0.27676836,9952 -59510,C/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,0,0.70352,1082 -59537,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1F,0,0.1815552,15513 -59550,CCOC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.46262634,4306 -59569,CCC1CCc2c(n(C)c3ccccc3c2=O)O1,0,0.33467528,7681 -59601,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1,0,0.32518032,7996 -59618,Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.68433595,1237 -59709,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,0,0.39814958,5730 -59782,CCN(CC)C(=O)c1ccc2c(c1)nnn2C,0,0.07857096,22433 -59785,Oc1ccccc1C=NCC(O)c1ccccc1,0,0.35847443,6899 -59792,CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12,0,0.47068107,4133 -59797,C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1[N+](=O)[O-],0,0.32245913,8089 -59803,Cc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.21973349,13057 -59812,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)nc1,0,0.33274513,7736 -59813,COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.63625044,1689 -59828,O=C(CCc1ccccc1)NNC(=O)c1ccccc1C(=O)O,0,0.08899743,21903 -59880,Clc1ccc(OCCCn2ccnc2)c(Br)c1,0,0.3435473,7372 -59883,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3OC)CC2)c1,0,0.39484304,5829 -59902,COc1ccccc1N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.2504464,11299 -59906,CCOc1ccccc1OCCCNCc1ccco1,0,0.37259075,6446 -59910,CCC(C)c1ccc(OCCn2ccnc2)cc1,0,0.23273848,12292 -59912,CCc1cccc(OCCN2CCCC2)c1,0,0.21977325,13053 -59934,COCCCNCCCOc1ccc(C)cc1Br,0,0.24073364,11855 -59943,CC(C)NCCCCOc1cccc(Br)c1,0,0.3121039,8497 -59952,CCOc1ccc(OCCn2ccnc2)cc1,0,0.2372515,12055 -59954,Cc1ccccc1CSCCNC(=O)c1ccccc1,0,0.2096871,13599 -59959,COC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.050724197,23318 -59962,Cc1ccccc1NC(=O)COc1ccc(Br)cc1C,0,0.36229908,6751 -59977,CCC(C)c1ccccc1OCCn1ccnc1,0,0.20817058,13694 -59985,Cc1ccc(OCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.3505727,7143 -59986,O=c1c2ccccc2ncn1CCOCCOc1cccc(Br)c1,0,0.4021052,5636 -59989,C=CCn1c(SC)nnc1-c1cccc([N+](=O)[O-])c1,0,0.14611745,18040 -60024,CCOC(=O)C(CCCCOc1cccc(CC)c1)C(=O)OCC,0,0.20494859,13922 -60042,Cc1cc(OCC(=O)NCc2ccccn2)cc(C)c1Br,0,0.23856188,11975 -60053,OCCNCCCCOc1cccc(Br)c1,0,0.2594713,10847 -60087,CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.23950937,11923 -60105,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.16217957,16899 -60118,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1,0,0.21773028,13136 -60140,CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl,0,0.22601701,12686 -60147,Cc1ccc2cc(C=O)c(N(C)C)nc2c1,0,0.6347828,1702 -60177,COc1ccc(NC(=S)SC)cc1OC,0,0.13718519,18666 -60186,CCCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.33021706,7821 -60203,CCOc1ccc(C(C)NC(=O)c2cccc(F)c2)cc1,0,0.3339872,7703 -60204,COc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1,0,0.5873413,2320 -60247,S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.22059332,12996 -60265,COc1cccc(C(=O)NCCOc2cc(C)cc(C)c2)c1,0,0.25692344,10959 -60279,CCOC(=O)N1CCN(C(=O)C(CC)c2ccccc2)CC1,0,0.123707496,19654 -60300,O=C1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2)O1,0,0.25900558,10875 -60321,Cc1nc(SCc2ccc(F)cc2)c([N+](=O)[O-])[nH]1,0,0.33671454,7621 -60332,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1,0,0.17239924,16188 -60361,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,0,0.21537864,13279 -60392,CCN(CC)C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1,0,0.27476004,10061 -60394,CN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.11134123,20539 -60404,CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C,0,0.12506574,19566 -60405,CCOC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.4733104,4079 -60427,COc1ccccc1N1CCN(C(=O)/C=C/c2cccs2)CC1,0,0.46692094,4204 -60432,COC(=O)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.17858543,15743 -60441,CCN(CC)C(=O)C(C)OC(=O)COc1ccc(Cl)cc1Cl,0,0.15673324,17311 -60455,Cc1ccc(NC(=S)NCC(C)C)cc1,0,0.2092219,13636 -60458,CCOP(=O)(OCC)C(O)c1ccc(OC)cc1OC,0,0.24323031,11707 -60464,C=CCNC(=O)/C=C/c1c(F)cccc1Cl,0,0.10336241,21046 -60482,O=C(CNC(=O)C1CCCCC1)Nc1ccccc1Cl,0,0.11783929,20077 -60492,S=C(Nc1ccc(Br)cc1)NC1CCCC1,0,0.2340805,12219 -60493,C=CCOc1ccc(C2CC(C)=NN2c2ccccc2)cc1,1,0.42333776,5119 -60526,CSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1,0,0.13175757,19038 -60530,Cc1ccccc1N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.33985323,7512 -60558,COc1cc(NC(=S)NCCN2CCOCC2)cc(OC)c1,0,0.15781872,17229 -60601,Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(C)C,0,0.32383153,8035 -60614,CCOc1ccccc1NC(=S)NC1CCCCC1,0,0.18297563,15407 -60624,CCNC(=S)Nc1ccc(OCC)cc1,0,0.23831831,11995 -60629,CCOP(=O)(OCC)C(Nc1ccccc1)c1cc(OC)ccc1OC,0,0.52768266,3156 -60676,Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1,0,0.55265945,2776 -60700,CCCN(CCC)CCOc1cc(C)ccc1C(C)C,0,0.5396695,2962 -60704,CN(C)CCCCOc1cccc(Br)c1,0,0.27552518,10019 -60708,COC(=O)c1sccc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.32303476,8065 -60710,COc1cccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cn3)c3ccccc3n2)c1,0,0.80861807,374 -60726,Cc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,0,0.3683549,6575 -60744,Cc1cccc(OCCOC(=O)Nc2ccccc2)c1,0,0.30100772,8949 -60746,COc1ccccc1OCCOC(=O)Nc1ccccc1,0,0.25610533,10999 -60747,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.16432138,16743 -60764,O=C(Nc1ccc(Cl)cc1F)c1ccccc1Br,0,0.3295434,7844 -60765,Cc1ccc(Cl)c(OCCN2CCCC(C)C2)c1,0,0.29835716,9044 -60768,Cc1cc(Cl)c(OCCCN(C)C)c(Br)c1,0,0.41260907,5371 -60802,CN(C)CCCOc1cccc(Cl)c1,0,0.27354977,10128 -60815,CC(C)CN(CC(C)C)C(=O)CCCC(=O)N(CC(C)C)CC(C)C,0,0.17353654,16088 -60820,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1cccs1,0,0.19417801,14642 -60833,Cc1cc(C)nc(NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.49745727,3627 -60840,COc1ccc(CCNC(=O)CSc2nnc(NC(C)=O)s2)cc1OC,0,0.07631049,22548 -60843,O=C(/C=C/c1ccc(Br)cc1)NCc1cccs1,0,0.14735784,17932 -60848,CCc1cc(=O)oc2cc(OCC=C(C)C)ccc12,0,0.4594354,4379 -60852,Cc1sc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C#N)c1C,0,0.38731122,6028 -60861,CCOC(=O)Cc1csc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n1,0,0.14183669,18349 -60862,Cc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0,0.34181505,7440 -60868,COC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C,0,0.38984275,5953 -60872,COC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.21628606,13225 -60882,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1[N+](=O)[O-],0,0.27006415,10299 -60889,CSc1ccccc1NC(=O)Cc1ccc(Br)cc1,0,0.34444663,7335 -60904,CCCCC(=O)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC,0,0.20683147,13784 -60912,CCCOc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.20641199,13819 -60940,CS(=O)(=O)N(CC(=O)N1CCCCC1)Cc1ccc(Cl)cc1,0,0.13490738,18806 -60943,CCC(=O)Oc1ccc2oc(=O)cc(C)c2c1,0,0.29094622,9345 -60949,Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1,0,0.117921114,20075 -60953,CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)c1,0,0.10839409,20738 -60954,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(Cl)cc1,0,0.10538426,20920 -60966,CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,0,0.41649386,5280 -61001,O=C(CCC1CCCC1)Nc1ccc([N+](=O)[O-])cn1,0,0.1235624,19665 -61017,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.3240089,8031 -61032,CCCCC(CC)C(=O)NCC(C)NC(=O)C(CC)CCCC,0,0.1881171,15065 -61039,CCCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,0,0.16175726,16933 -61040,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1F,0,0.07138063,22742 -61042,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.042199265,23440 -61056,COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])cc1OC,0,0.41279384,5368 -61078,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.19666609,14464 -61080,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.21212734,13456 -61086,O=C(c1ccccc1F)N1CCCC(c2ccccc2)C1,0,0.17467012,16018 -61089,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.17988244,15640 -61101,O=C(O)Cc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1,0,0.48571563,3844 -61102,O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)C2CCCO2)c1)C1CCCO1,0,0.20693924,13775 -61116,O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO,0,0.74915683,719 -61128,COc1ccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)cc1,0,0.32869413,7867 -61155,COC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,0,0.2088817,13659 -61156,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,0,0.17663802,15884 -61167,CCOc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.78125215,523 -61170,O=C1CC(c2ccccc2Cl)CC(O)=C1C=Nc1ccccc1,0,0.49530908,3662 -61201,CC(=O)Nc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.10291057,21065 -61211,CC(C)OP(=O)(OC(C)C)C(O)c1cccnc1,0,0.20642209,13818 -61232,CCc1ccccc1N1C(=O)c2ccccc2S1(=O)=O,0,0.21509828,13292 -61234,Cc1ccc(C(=O)CSc2nnc(C)s2)cc1,0,0.104556985,20968 -61252,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,0,0.15470967,17449 -61253,CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1,0,0.35933974,6869 -61284,CCOC(=O)c1oc2c(c1C)C(=O)CCC2,0,0.2198716,13046 -61314,COCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.14913397,17820 -61325,COc1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21,0,0.33680087,7617 -61326,O=C(NC(=S)N1CCCCC1)c1cccs1,0,0.17638229,15897 -61340,CCOc1ccc2nc(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1,1,0.7968669,432 -61348,COc1ccc(C(C)NC(=O)c2ccc(Cl)cc2)cc1OC,0,0.33853906,7561 -61396,Cc1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.12828995,19310 -61452,Cc1ccc(S(=O)(=O)n2ccc(=O)[nH]2)cc1,0,0.20780666,13716 -61455,CC[C@@H](C)C(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.04477977,23406 -61472,COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1,0,0.17678614,15865 -61481,COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O,0,0.19003773,14940 -61495,COc1ncccc1-c1nnn(-c2ccccc2)n1,0,0.19405742,14649 -61504,CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)o1,0,0.06984426,22812 -61506,NC(Cc1ccc(O)cc1)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.07372601,22640 -61510,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccccc4)n3)cc2c1,0,0.19983949,14250 -61519,C[C@H]1CC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20711717,13764 -61566,CC(Cc1ccccc1)C(=O)NCCO,0,0.1596655,17105 -61573,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.3299467,7831 -61580,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.17499052,15991 -61587,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccncc1,0,0.12920845,19239 -61590,COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.22840802,12554 -61640,COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1,0,0.35875753,6886 -61645,N[C@@H](CO)c1nnc([C@H](Cc2ccc(O)cc2)NC(=O)C2CCNCC2)o1,0,0.16965112,16379 -61651,CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)Cc2ccc(O)cc2)nn1,0,0.07371616,22642 -61693,NCCCC[C@H](N)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,0,0.086729765,22025 -61708,C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.30902946,8637 -61712,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1,0,0.29853415,9036 -61717,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC,0,0.2620617,10713 -61727,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.14547156,18094 -61749,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C(C)C,0,0.28417215,9617 -61752,O=C(O)c1cccc(CSc2ncn[nH]2)c1,0,0.121205255,19856 -61764,CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.59478986,2205 -61776,COC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.16336574,16806 -61812,CCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.32651436,7948 -61816,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1,0,0.13464692,18825 -61861,CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.55996114,2685 -61879,Cc1ccc2cc3c(nc2c1)OCC3,0,0.3864851,6052 -61881,CCSc1nnc(-c2ccc(C)cc2)n1C,0,0.18565771,15243 -61891,COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.15449116,17466 -61899,CCOc1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)noc1=O,0,0.4644415,4271 -61924,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc(F)cc1,0,0.29794735,9062 -61928,COc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(C)c(C)c3)c2=O)cc1OC,0,0.34398007,7355 -61929,O=C(COc1ccccc1)Nc1ncn[nH]1,0,0.14345516,18236 -61941,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCc2ccccc21,0,0.22173314,12931 -61950,COc1cccc(-n2nc(-c3ccnn3-c3cccc(Cl)c3)c(=O)n(C)c2=O)c1,0,0.31031606,8575 -61959,CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.474039,4067 -61965,CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1,0,0.24631222,11534 -62010,c1ccc2c(Nc3nncs3)c3ccccc3nc2c1,0,0.667553,1384 -62012,O=C(NCCCn1ccnc1)C1CC(c2ccccc2Cl)=NO1,0,0.30396277,8838 -62019,Cc1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.37097695,6496 -62021,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)cc1,0,0.36097497,6809 -62023,COc1ccc2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1,0,0.7770862,539 -62063,CCOc1ccc2nc(-c3cc(NC(C)=O)ccc3O)sc2c1,0,0.8185799,321 -62071,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.04968176,23336 -62072,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)no1,0,0.16358934,16791 -62091,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1F,0,0.26992163,10305 -62093,CCOC(=O)c1ccc(-n2c(CN3CCN(CCO)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.3164529,8324 -62102,COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C4CCCCC4)nc32)cc1,0,0.18860255,15041 -62109,O=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.08486143,22110 -62126,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1,0,0.20656407,13802 -62132,NC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12,0,0.08428736,22148 -62189,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1,0,0.3024383,8894 -62205,O=C(O)c1ccc2cccnc2n1,0,0.08195946,22257 -62211,CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,0,0.1528967,17570 -62212,Cc1cccc(Cc2cnc(NC(=O)C3=NCCN3)s2)c1,0,0.3470902,7248 -62218,CC(C)(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1,0,0.16125034,16982 -62225,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)cc12,0,0.19667602,14463 -62232,CCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.16682868,16572 -62236,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1,0,0.1687781,16438 -62258,CN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1,0,0.5196451,3280 -62303,C[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCCCCO)C1,0,0.10385649,21021 -62318,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2)cc1,0,0.6653713,1414 -62329,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1,0,0.67463505,1330 -62396,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10221915,21103 -62399,COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12,0,0.47374594,4074 -62480,Cc1ccc(C(=O)NCC(=O)O)o1,0,0.11140716,20533 -62481,Cc1cc(C(C)(C)C)oc1C(=O)O,0,0.2260378,12683 -62485,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2ccc(OC)cc2F)CC1,0,0.2182654,13113 -62528,CCOc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl,0,0.30937335,8620 -62533,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1,0,0.63340026,1716 -62542,NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,0,0.31052148,8569 -62546,COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(=O)[nH]1,0,0.29018304,9368 -62562,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O,0,0.42936787,4982 -62580,Cc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1,0,0.44838116,4591 -62609,COCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.08036674,22339 -62623,CCn1ccnc1CN1CCN(CC(C)C)C(CCO)C1,0,0.19275843,14734 -62628,COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCc1ccccc1,0,0.12572546,19508 -62648,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.19207068,14788 -62711,CCCOC1CCCN(C(=O)CCc2nnc(Cc3cccc(C)c3)o2)C1,0,0.0850604,22095 -62737,COC(=O)c1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.16721466,16554 -62806,COc1ccc(Cn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.13476974,18814 -62812,c1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.53876853,2974 -62834,CCOC(=O)C1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.14461496,18163 -62850,CSC(=S)N/N=C(\C)c1ccc(Br)cc1,0,0.384674,6096 -62852,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1F,0,0.11338049,20404 -62858,CCOc1ccc(NCC(=O)c2ccc(C)cc2)cc1,0,0.5134459,3353 -62884,COC(=O)Nc1nnc(COc2cccc(C)c2)s1,0,0.1811406,15542 -62902,Cc1cc2cc(CN(CCN(C)C)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C,0,0.4184912,5228 -62907,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCCCC1,0,0.08514557,22091 -62923,CC/C(Cc1ccccc1)=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.35435048,7020 -62945,CCOc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O,0,0.30034634,8972 -62947,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(C)C,0,0.29700857,9097 -62975,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.18683927,15155 -63003,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)C1CSC(=O)C1)c1ccccc1,0,0.15228763,17608 -63010,CC(=O)N1N=C(c2cccc(Br)c2)OC12CCCC2,0,0.27582383,10003 -63027,CC(=O)c1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,0,0.4425347,4706 -63033,Cc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1,0,0.10808688,20762 -63035,Cc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1C,0,0.323296,8058 -63062,O=C(CN1CCOCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.19141528,14837 -63068,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)cnn2c1C,1,0.46574295,4236 -63073,COc1ccc(S(=O)(=O)Nc2nccs2)cc1OC,0,0.14514358,18121 -63102,COc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,0,0.76285064,642 -63103,N#Cc1ccsc1NC(=O)CSc1nnnn1-c1ccc(O)cc1,0,0.3543891,7018 -63120,CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.3115939,8517 -63147,OCc1nc2ccc(Cl)cc2[nH]1,0,0.34206975,7429 -63155,Cc1cc(C)c2cccc(N)c2n1,0,0.487722,3801 -63166,CCCNC(=O)c1cccc(Br)c1,0,0.17989117,15639 -63175,COc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1,0,0.5083858,3439 -63187,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)CCC3)n1,0,0.23097837,12414 -63233,Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1,0,0.5347383,3041 -63246,COCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12507671,19563 -63254,COc1ccc(CCNC(=S)Nc2ccccc2)cc1,0,0.31878915,8231 -63258,COC(=O)c1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.10255505,21084 -63270,O=C(Nc1cccnc1)NC1CCCCC1,0,0.17994408,15636 -63271,CCCC(=O)NCn1nnc(-c2ccc(Cl)cc2)n1,0,0.17802836,15779 -63286,CC(C)OC(=O)CCC(=O)Nc1ccc(F)cc1,0,0.15415156,17486 -63326,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1,1,0.85331774,182 -63336,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-],0,0.22797336,12576 -63347,CC(=O)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.16579859,16653 -63373,CCCCCC(=O)NNC(=S)NC(C)=O,0,0.16406997,16757 -63376,COc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1,0,0.19025975,14923 -63389,Cc1ccc(C)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.11077709,20570 -63394,O=C(NCc1ccc(F)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.17916873,15697 -63403,CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.5325417,3081 -63421,CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21,0,0.7832014,511 -63437,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC1CCS(=O)(=O)C1,0,0.11464418,20301 -63479,O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)Nc1ccccc1C(F)(F)F,0,0.2616003,10734 -63480,Cc1cc2ccccc2nc1SCC(=O)NC1CCCCC1,0,0.31796983,8260 -63481,CC(=O)CSc1ncnc2sc3c(c12)CCCC3,0,0.3457967,7292 -63483,CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C,0,0.37721363,6319 -63499,CCOC(=O)N1CCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)CC1,0,0.13059756,19133 -63531,Cc1ccc(/C=N/NC(=O)C(C)NC(=O)c2ccccc2)cc1,0,0.21356909,13363 -63541,C=C(C)CN(CC)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.11767965,20092 -63581,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1,0,0.589167,2289 -63586,Cc1c(/C=N\NC(=O)c2c[nH]c3ccccc23)cnn1C,0,0.5135939,3350 -63642,C=CCNc1cc(C)oc(=O)c1C(=O)CC,0,0.24444407,11639 -63680,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ncc[nH]2)cc(OC)c1,0,0.08370827,22182 -63700,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1,0,0.09627992,21503 -63708,CN(Cc1ncc[nH]1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.08856904,21924 -63709,CCc1ccc(C2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)OC3)cc1,0,0.54349273,2907 -63722,Brc1cccc(OCCCN2CCCCCC2)c1,0,0.3311672,7779 -63726,O=C(NCCc1ccncc1)Nc1ccc(F)cc1,0,0.13838042,18574 -63751,COc1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.36774617,6595 -63785,COc1ccccc1CNN,0,0.24077131,11850 -63794,CCOc1ccc(Cc2noc3c2C(=O)CCC3)cc1OCC,0,0.3686159,6566 -63821,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O,0,0.029611714,23516 -63823,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.18623956,15205 -63829,Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.22814186,12566 -63851,COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1,0,0.38134572,6194 -63857,CSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.28795454,9466 -63858,O=C(Cc1ccccc1)NCc1cccnc1,0,0.15121217,17678 -63881,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.4492506,4569 -63900,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC,0,0.71958125,943 -63903,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nccs1,0,0.17698243,15849 -63907,CCC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C,0,0.197105,14432 -63920,CCOC(=O)C1CCCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)C1,0,0.08836249,21940 -63922,Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C,0,0.20846976,13679 -63925,COc1cc2nc(Cl)nc(N3CCCCC3)c2cc1OC,0,0.7303459,854 -63927,O=C(CSc1nnnn1CCCO)Nc1ccc2c(c1)OCO2,0,0.10129066,21170 -63930,CC(C)(C)c1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.13233547,18996 -63958,O=C(CCn1cnnn1)Nc1cccc(F)c1,0,0.14338216,18243 -63964,COC(=O)c1ccn(Cc2ccccc2Cl)n1,0,0.18039815,15605 -63971,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S,0,0.060219906,23116 -63981,CCN(CC)CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O,0,0.3522601,7089 -63985,COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1,0,0.29683593,9102 -64002,O=C(CCn1cnnn1)Nc1ccccc1F,0,0.124432825,19610 -64018,CCSc1sc(CC)cc1C=O,0,0.348805,7196 -64035,COc1cc(C(N)=O)cc(Cl)c1OC,0,0.28395063,9630 -64036,COCCNC(=O)c1cn(C)c2ccccc2c1=O,0,0.1106709,20577 -64042,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)c(OC)c1,0,0.48790902,3795 -64044,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CC1,0,0.14608483,18043 -64057,Nc1ncc([N+](=O)[O-])cc1Br,0,0.29501033,9165 -64082,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2ccccc2C1,0,0.43740672,4816 -64101,Clc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.6156887,1910 -64121,Cc1cc(OCC(O)CN)ccc1Cl,0,0.2931937,9246 -64128,O=C(CCCc1ccccc1)Nc1ccccn1,0,0.14531201,18105 -64151,Cc1c(N=Nc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.31155762,8518 -64163,CC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)O,0,0.61025137,1977 -64174,CC1CC(C)CN(c2ncnc3c2cnn3C)C1,0,0.23639207,12104 -64176,Cc1ccc(-n2c(O)c(C=NCCC3=CCCCC3)c(=O)[nH]c2=O)cc1,0,0.114823125,20291 -64214,CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2)no1,0,0.18518384,15276 -64222,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccccc1,0,0.44835982,4592 -64226,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.09492239,21578 -64245,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)n3)N3CCC[C@@]23C1=O,0,0.2550025,11044 -64254,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.1553125,17405 -64271,Cc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.24082428,11843 -64284,COc1cccc(C(=O)C2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)c1,0,0.2535539,11123 -64320,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1,0,0.21403219,13334 -64329,CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.40267965,5618 -64330,CCN(CC)CCC(C)OC(c1ccccc1)c1ccccc1,0,0.44960684,4565 -64334,COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC(O)CC4)n3n2)cc1,0,0.8400471,225 -64339,CCSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1,0,0.23698759,12063 -64341,CC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12,0,0.4862355,3836 -64368,CC(C)CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.4475662,4613 -64392,O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.17969446,15661 -64393,Cc1c(Cl)cccc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.30663756,8731 -64401,CCOc1ccccc1NC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,1,0.67470217,1329 -64421,CCCCCC(=O)Nc1cccc2ccccc12,0,0.20938347,13622 -64436,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Br)s1,0,0.49081308,3742 -64449,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.17227273,16204 -64455,O=C1OCCC1Sc1nnnn1-c1ccc(Cl)cc1,0,0.3192826,8208 -64464,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)s1,0,0.5807537,2413 -64475,CC(C(=O)Nc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.1761025,15915 -64477,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1cccs1,0,0.22011495,13022 -64482,Cc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.32399443,8033 -64484,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccccc1,0,0.32836902,7879 -64513,O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1,1,0.81505173,339 -64514,O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.41191986,5396 -64560,Cn1c(CNc2cccc(Cl)c2)nnc1SCC#N,0,0.16274507,16855 -64564,CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.24181724,11788 -64569,COC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.27353114,10130 -64580,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1,0,0.3080601,8680 -64584,CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1,0,0.13155994,19053 -64608,CCCS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.20384564,14001 -64616,CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)N(C)C)C1,0,0.1170005,20139 -64618,Cc1ccccc1CN(CC1CCC(C(=O)O)CC1)C(=S)Nc1ccccc1F,0,0.2707006,10269 -64628,CCC(C)NC(=O)NCc1ccccc1F,0,0.10133613,21164 -64659,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1,0,0.23568167,12142 -64676,CC(=O)Nc1ccccc1C(=O)OCc1cccc(F)c1,0,0.22985001,12479 -64693,Brc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1,0,0.5890275,2291 -64696,CCC/C=N/NC(=O)c1ccc(F)cc1,0,0.27256957,10188 -64708,CN(c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(C)(=O)=O,0,0.35372138,7041 -64718,Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)c(Br)c1,1,0.45714077,4423 -64730,COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3OC)c2)cc1,0,0.39679536,5769 -64743,Cc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,0,0.3839392,6120 -64753,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(C)(=O)=O)CC1,0,0.19385366,14663 -64754,COc1ccccc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.33627903,7633 -64762,Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1,0,0.55352503,2765 -64768,CCOC(=O)c1sc(=NC(=O)c2ccc(C)c(C)c2)n(C)c1C,0,0.543632,2903 -64780,CCC(CO)NCc1ccccc1OC(C)C,0,0.23316959,12261 -64795,Cc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,0,0.08659193,22033 -64800,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21,0,0.2741869,10092 -64809,CCOc1ccc(CCN2CN(CC)CNC2=S)cc1OCC,0,0.28820783,9453 -64830,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1,0,0.1947909,14600 -64839,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,0,0.17599607,15919 -64848,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(C)c2)cc1OC,0,0.32855767,7872 -64882,CC(=Nc1ccccc1)C1=C(O)CC(C)(C)CC1=O,0,0.21177702,13478 -64890,CCC(=Nc1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.61619693,1905 -64924,CCCN1C(=O)c2cc(C(=O)Nc3ccccc3OC)ccc2C1Nc1ccccc1OC,0,0.5365151,3001 -64927,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccccc4)c(C)n3n2)c1,0,0.64486593,1591 -64947,Cc1cc(C)cc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c1,0,0.38767552,6016 -64972,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.11584697,20218 -64981,CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(OC(C)C)cc1,0,0.15043065,17734 -65009,CC(C)c1onc(C(=O)NC2CCCCC2)c1[N+](=O)[O-],0,0.19456251,14619 -65025,COc1ccc(/C=N/NC(=O)CNc2ccc(Br)cc2)c(C(=O)O)c1OC,0,0.2975715,9075 -65026,COc1ccc(O)c(C=NCC(C)N=Cc2cc(OC)ccc2O)c1,0,0.8193613,319 -65083,O=C(Nc1cccn(Cc2cccc(F)c2)c1=O)NC1CCCCC1,0,0.26761764,10411 -65118,COc1cccc(Nc2nc3ccc(OC)cc3s2)c1,0,0.63661265,1680 -65123,COC(=O)COc1ccc(-c2ccccc2)cc1C=O,0,0.42869395,4998 -65135,Cc1[nH]c2c(C)cccc2c1CC(=O)O,0,0.29415315,9204 -65161,O=Cc1ccc(-c2nc3ccccc3s2)o1,0,0.73953694,786 -65165,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1,0,0.63878524,1649 -65177,Cc1cc(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.54350924,2906 -65178,CC(=O)c1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14547832,18092 -65184,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.42247543,5143 -65201,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1,0,0.7756336,549 -65203,CC(NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)c1ccccc1,0,0.1947281,14608 -65205,CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(C)cc1,0,0.14694591,17972 -65214,CCN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1,0,0.41770545,5249 -65220,O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.33538705,7667 -65230,Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c([N+](=O)[O-])c1,0,0.46230325,4314 -65243,COc1ccc(CNC(=O)c2noc(C)c2[N+](=O)[O-])cc1,0,0.1924698,14759 -65245,Cc1cc(C)c(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c(C)c1,0,0.33463618,7682 -65246,Cc1ccc(C2CCN(C(=S)NC(C)(C)C)C2)cc1,0,0.16531622,16684 -65249,CCOc1ccccc1N(C)C(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.5090378,3429 -65255,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1,0,0.3712905,6484 -65291,CCOc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1,0,0.8097575,368 -65300,O=C([O-])c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.58315194,2384 -65302,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CC(C)C)C2=O)cc1,0,0.12147347,19837 -65332,COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1,0,0.25420624,11085 -65342,CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.17761822,15803 -65344,CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.19940385,14288 -65362,COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(OC)c1OC,0,0.10322139,21051 -65372,CC(=O)c1c(C)nc(-c2ccccc2)nc1N,0,0.36735368,6607 -65412,CC1=CC(C)(C)NC(=S)N1c1ccccc1C,0,0.2892809,9407 -65433,CN(C)C(=S)NC1CCS(=O)(=O)C1,0,0.14243942,18314 -65463,COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.31296194,8466 -65505,Cn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.20354806,14024 -65509,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)c1,0,0.3459509,7283 -65521,COC(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1Cl,0,0.20926669,13634 -65535,CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)c1,0,0.36772147,6596 -65569,O=C(N/N=C\c1cccc(F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1,0,0.5589496,2701 -65572,NC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1,0,0.18797964,15074 -65588,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccoc2)C1,0,0.1598396,17089 -65590,C/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1,0,0.63654804,1683 -65592,COc1ccc(OC)c([N+](=O)[O-])c1C(N)=O,0,0.14529052,18109 -65596,Oc1nc(-c2ccc(Br)cc2)n2ccncc12,0,0.48051357,3961 -65597,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3O)ccc21,0,0.8075135,381 -65599,CCCOCC(O)CC(CC)C(=O)NNC(=S)Nc1ccccc1,0,0.21708985,13177 -65608,O=C(O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1,0,0.3004216,8969 -65630,Cn1cnnc1Sc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.49647185,3639 -65634,CCCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.059116002,23137 -65644,CCc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.17814808,15773 -65652,COc1ccccc1CCNC(=O)c1csc2c1CCCC2,0,0.2159732,13249 -65674,NC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.24080732,11845 -65698,Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.35361654,7045 -65700,COc1c(C)cc(C(=O)C2CCCN(C3CCOCC3)C2)cc1C,0,0.19467412,14613 -65704,Cc1ccc(CN2CCN(CCCc3ccccc3)CC2CCO)cc1,0,0.44429275,4674 -65706,CCC(CC)C(=O)NCc1cccnc1,0,0.21366985,13355 -65733,CCn1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(C)n1,0,0.24035192,11885 -65737,Cc1cccc2[nH]c(CN(C)Cc3nc(CC4CC4)no3)nc12,0,0.15729095,17270 -65751,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1ccco1,0,0.3824618,6164 -65777,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F,0,0.1682319,16478 -65799,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(CCO)C1,0,0.21910654,13084 -65806,CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1,1,0.6655853,1409 -65811,COc1cc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)ccc1O,0,0.9087165,44 -65864,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2cccc(C)c2)cc1OC,0,0.4628884,4300 -65865,COc1ccc(C(CC(=O)NCC(OC)OC)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.15575497,17378 -65867,O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.13228014,19000 -65888,CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O,0,0.3469885,7253 -65908,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccccc1Cl,0,0.2526622,11180 -65917,CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(O)cc1,0,0.19407217,14647 -65928,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.37840912,6284 -65953,Cc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1,0,0.16808511,16488 -65986,O=C(N/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccncc1,0,0.18984376,14953 -65987,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.20293796,14069 -65997,COc1cc(NC(C)=O)ccc1-c1cc2ccccc2oc1=O,0,0.51406926,3342 -66026,CCCc1cc(-c2n[nH]c(=S)n2CC)cs1,0,0.25150335,11241 -66038,Cc1c(-c2cc(C(=O)O)no2)cnn1C,0,0.09134717,21781 -66040,CNC(=O)C(=O)N/N=C/c1ccccn1,0,0.19343188,14690 -66042,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1ccc(OC(C)C)cc1,0,0.18596801,15226 -66064,Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.36205053,6761 -66089,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Br)s1,0,0.24433555,11644 -66103,O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1O,0,0.49994874,3585 -66106,N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.13999197,18467 -66138,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1,0,0.4326806,4916 -66140,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCCC(=O)O)oc2cc1OC(=O)C(C)(C)C,0,0.30425996,8829 -66172,COc1cccc(CC2(CO)CCN(Cc3cn(C)nc3C)CC2)c1,0,0.19647323,14480 -66176,Cn1c(NC2CCCCC2)c(N=O)c(=O)n(C)c1=O,0,0.24068497,11859 -66187,Cc1cccc(C)c1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.24170189,11794 -66206,O=C(Nc1ccc(O)cc1C(=O)O)c1cccs1,0,0.13073793,19118 -66210,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.3649194,6676 -66211,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.38916668,5969 -66214,Cc1cccc(NC(=O)C(c2ccccc2Cl)N2CCOCC2)c1,0,0.25140876,11248 -66221,Nc1cc(=O)[nH]c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1,0,0.3251131,7999 -66231,Cc1ccn2c(Nc3ccccc3)c(-c3ccccn3)nc2c1,1,0.6220167,1841 -66256,COc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C,0,0.30872667,8650 -66257,C=CCc1cc(Cl)ccc1OCCOCCNC(C)(C)C,0,0.16037995,17053 -66271,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C,0,0.15627651,17337 -66275,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1,0,0.16520566,16693 -66278,Nc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N)c(F)c1F,0,0.830568,268 -66285,O=C(O)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.47781384,4011 -66304,CCn1c(C)nc2cc(C(=O)OC)ccc21,0,0.122039594,19787 -66305,COc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.08687887,22016 -66308,COc1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.08465098,22121 -66337,CNC(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.28346005,9646 -66338,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12,0,0.5672699,2576 -66340,COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1,1,0.7536612,696 -66342,CCSC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.26490957,10559 -66344,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.28874075,9428 -66372,O=C(O)CCCC(=O)NN1c2ccccc2CCc2ccccc21,0,0.16542208,16678 -66375,CCCS(=O)(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.20938927,13621 -66384,CCOc1cccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1O,0,0.4887984,3776 -66385,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccco1,0,0.15408237,17491 -66393,COc1cc(NC(=O)c2ccccc2Cl)c(OC)cc1NC(=O)CN1CCCCC1,0,0.29953843,9004 -66396,O=C(O)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.1635707,16792 -66397,COc1cccc(/C=N/Nc2cc(Cl)nc(C)n2)c1O,1,0.65956485,1459 -66433,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2ccccc2O)C1,0,0.3771024,6325 -66444,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.074653134,22603 -66449,COc1ccc(OC)c(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.3735448,6426 -66459,COc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(OC)c1,0,0.42147285,5164 -66471,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18035047,15608 -66475,CN(C)CC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.77248216,569 -66477,CSc1ccccc1C(=O)N1CCCCC1,0,0.12285945,19731 -66479,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCCCN1CCCCC1,0,0.111066684,20554 -66499,COC(=O)c1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1,0,0.25622144,10994 -66543,Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.69218993,1161 -66549,O=C(Nc1cccnc1)c1cc(-c2ccc(F)cc2)on1,0,0.36317602,6723 -66559,CC(C)=CC(=O)Nc1ccc(Cl)cc1,0,0.36538357,6660 -66560,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(C)C)c1,0,0.24276638,11738 -66584,COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.19019827,14931 -66592,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.573955,2494 -66596,O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1,1,0.34785917,7227 -66603,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2[N+](=O)[O-])NC(=O)N1,0,0.37643027,6356 -66619,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC(O)C1,0,0.22370535,12812 -66623,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(C)CCn2cccn2)CC1,0,0.2599765,10828 -66633,COc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1,0,0.43219274,4924 -66667,COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(C)c1C,0,0.5593071,2695 -66670,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1,0,0.2742452,10088 -66679,CC(=O)c1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1,0,0.21497461,13300 -66682,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)Cc2c(C)noc2C)C1,0,0.14301865,18271 -66709,COCC1CCN(Cc2nc(-c3cccs3)no2)C1,0,0.15958245,17113 -66746,Cc1c([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cnn1C,0,0.31327468,8454 -66755,CCN1CCN(C(CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1,0,0.17859994,15738 -66785,Cc1cc(C)nc(N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)n1,0,0.14615184,18035 -66814,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2C#N)n1C,0,0.29078978,9348 -66821,Cn1cc(C(=O)NCCO)c(=O)c2ccccc21,0,0.11653731,20178 -66836,CCOc1ccc(Cc2noc3c2C(=O)CC(C)(C)C3)cc1OCC,0,0.3057102,8769 -66839,CCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.27647808,9973 -66845,COc1cccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)c1,0,0.52403414,3214 -66859,COc1cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(C)cc1[N+](=O)[O-],0,0.39375216,5848 -66864,COc1cc(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)cc1OC,0,0.13140756,19065 -66879,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)n1O,0,0.27286068,10170 -66889,Cc1ccc(CSCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.13714725,18671 -66890,COCC(C)NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.43628836,4846 -66900,COc1cc(OC)cc(-c2nc(-c3cccs3)no2)c1,0,0.32814068,7887 -66901,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.07402267,22630 -66918,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Cl)cn3)n2)cc1,0,0.67904764,1289 -66923,Cc1ccc(CC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.33745387,7591 -66967,CCOc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1,0,0.12142751,19840 -66972,O=C1CCC([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)N1,0,0.1293737,19226 -66974,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1OC,0,0.36253265,6745 -66978,COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.4050339,5549 -66990,CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1,0,0.45044547,4549 -66995,COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC,0,0.3640289,6698 -66997,COc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.6091628,1998 -67024,COCc1c(C(=O)OC)nnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.31512475,8383 -67025,Cc1ccc(-c2nnc3cccc(Cl)n23)cc1,0,0.22723256,12614 -67028,COc1ccccc1NC(=O)COc1ccc(Br)cc1CNC1CCCC1,0,0.36543795,6658 -67091,CCOC(=O)CC(NCc1ccc(OC)c(OCC)c1)c1ccc(C)cc1,0,0.32622233,7955 -67102,CCc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.19962849,14265 -67141,Cc1ccc(-n2c(O)c(/C=N/c3ncc(Br)cc3Br)c(=O)[nH]c2=O)cc1,0,0.30667925,8725 -67150,COc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.1808428,15566 -67161,CC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.6776868,1296 -67162,CCCC1Cc2c(sc(N)c2C#N)CO1,0,0.2654868,10527 -67172,COc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1,0,0.3867697,6040 -67173,COCCNC(=O)c1cc(C)ccc1C,0,0.18088402,15559 -67174,Cc1nc([N+](=O)[O-])c(NCCCO)n1Cc1ccccc1,0,0.35684165,6952 -67183,CCCCC(CC)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10548131,20913 -67186,CCOC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1,0,0.12574625,19506 -67195,CCNc1nc(NCC)nc(OCCNS(=O)(=O)c2ccccc2)n1,0,0.36295816,6732 -67223,CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C,0,0.5162882,3318 -67270,CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,0,0.70905006,1035 -67281,CCOC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O,0,0.6216372,1850 -67286,CCOc1ccc(C(=S)N2CCN(C)CC2)cc1,0,0.25687253,10962 -67288,CC(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1,0,0.12825783,19314 -67293,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.21072322,13543 -67314,Cc1cccc(NC(=O)CCSc2ccccc2)c1C,0,0.29988226,8994 -67322,CCCOc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.5880044,2312 -67353,O=C(Cc1cccs1)Nc1cccc([N+](=O)[O-])c1,0,0.18401738,15358 -67360,O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1,0,0.49100608,3740 -67364,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.50680184,3465 -67374,COC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.18447705,15333 -67377,COc1ccc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.34106365,7467 -67378,CN(C)NC(=O)C(NC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.12611938,19481 -67402,COc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,0,0.46092469,4342 -67423,O=C(NCc1nc2ccccc2[nH]1)c1c(F)c(F)c(F)c(F)c1F,0,0.67626804,1311 -67445,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.21108998,13515 -67458,CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1,0,0.13857199,18559 -67466,CCN(CC)C(=O)N1CCc2ccccc21,0,0.16211575,16902 -67502,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cnccn2)c1OC,0,0.06296614,23037 -67535,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.35936254,6867 -67544,CSCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.51173437,3392 -67550,CSc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1,0,0.30340335,8862 -67564,Cc1ccsc1C(=O)C1CCCN(Cc2cccc(OCCO)c2)C1,0,0.28604695,9549 -67587,COc1cccc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)c1OC,0,0.11015435,20611 -67606,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)C1CCOCC1,0,0.07098258,22761 -67629,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(F)c3)C2)cc1C,0,0.28802183,9462 -67665,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1,0,0.28676397,9522 -67675,COC(=O)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.04632214,23382 -67711,COc1cccc(NC(=O)Nc2cccnc2)c1,0,0.23421921,12213 -67718,CCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2Cl)c1,0,0.26842004,10373 -67726,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2Cl)c1O,0,0.5936807,2227 -67735,CCn1ccnc1CN1CCCC(C(=O)c2cc(F)ccc2OC)C1,0,0.19524561,14571 -67758,COCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.06458531,22991 -67763,COc1ccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c(C)c1,0,0.23530051,12162 -67764,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2CCCC2=O)C1,0,0.08761603,21983 -67797,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1,0,0.16142069,16972 -67798,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cc(F)ccc1F,0,0.06520487,22979 -67799,CCOc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1,0,0.53536093,3029 -67802,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1,0,0.10094417,21190 -67823,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1,0,0.14823951,17873 -67841,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O,0,0.14126185,18391 -67846,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccccn2)cc1,0,0.10978844,20643 -67852,CSc1cc(C)[nH]c(=O)n1,0,0.15365018,17523 -67855,Cc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)n1,0,0.06056986,23108 -67860,CCc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2F)c1=O,0,0.38062894,6218 -67864,CSc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1,0,0.36205634,6759 -67865,CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1,0,0.06860026,22861 -67884,Cn1cc2ccc(N)cc2n1,0,0.20000874,14241 -67892,CC(=O)N1c2ccccc2C2(C)C(C1(C)C)C2(Cl)Cl,0,0.29342568,9239 -67905,O=c1cc(-c2ccc(Br)cc2)[nH][nH]1,0,0.30490443,8806 -67930,COc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.3511276,7129 -67935,CCOC(=O)N/N=C(\c1ccccc1)C(O)c1ccccc1,0,0.4120815,5389 -67946,CC1CCN(CCOCCOc2ccccc2Br)CC1,0,0.34587118,7288 -67947,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(CC(=O)Nc4cc(C)cc(C)c4)CC3)=C(O)C2)cc1,0,0.46528715,4249 -67950,CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.6877525,1206 -67955,COC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1,0,0.13177358,19036 -67981,CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1,0,0.52834487,3141 -67985,CC(C)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.1735407,16086 -67988,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.13732949,18653 -67990,CCCOc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1,0,0.6520179,1538 -67993,Cc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)O,0,0.15051411,17727 -67994,CN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O,0,0.15462296,17459 -68016,Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)c1,0,0.20379353,14005 -68019,CC(=O)Nc1c(C)ccc(S(N)(=O)=O)c1C,0,0.1740358,16058 -68025,CC(C)Cc1ccc(C(C)C(=O)Nc2ncccn2)cc1,0,0.1576822,17235 -68042,O=C(O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.4805884,3958 -68052,NC1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1,0,0.6909442,1168 -68058,O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3,0,0.33543068,7663 -68066,O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1,0,0.557732,2714 -68083,COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.079385154,22394 -68115,O=C(O)c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1,0,0.15654767,17322 -68142,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Br)cn3)c2=O)cc1,0,0.371848,6471 -68147,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.06802212,22883 -68169,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.24772121,11457 -68171,Cc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)c1,0,0.16769908,16520 -68194,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3C(=S)NC)cc1,0,0.1448619,18142 -68208,Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1,0,0.39731953,5754 -68213,CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.29744843,9081 -68216,O=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1,1,0.6778231,1294 -68246,CC1(c2ccc(Cl)cc2)NC(=O)CS1,0,0.3546445,7007 -68263,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccccc2)C3=O)cc1,0,0.37889656,6260 -68268,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.35879254,6885 -68281,CSc1nc2ccc(Br)cc2[nH]1,0,0.37089318,6498 -68304,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.08088506,22305 -68312,COc1cccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC,0,0.1708563,16310 -68316,CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,0,0.55734205,2717 -68328,COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.14320737,18256 -68334,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1,0,0.41518423,5308 -68339,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NC1CCCC1,0,0.056471407,23206 -68358,Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O,0,0.5425922,2925 -68374,CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.16929887,16409 -68385,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccn1,0,0.19462125,14614 -68386,COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O,0,0.7689424,595 -68388,CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-],0,0.44848353,4587 -68389,COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccncc1,0,0.17203477,16225 -68394,CCOc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1,0,0.26531172,10537 -68406,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.14140837,18377 -68411,O=C(COc1ccccc1)Nc1ccccc1Cl,0,0.2818219,9722 -68414,CCOC(=O)/C(=C\C=C\N1CCOCC1)C(C)=O,0,0.59953696,2142 -68438,COc1ccc(C2OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O2)cc1,0,0.1238987,19637 -68444,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(F)cc1,0,0.16650806,16604 -68448,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1,0,0.14087217,18420 -68452,Cc1ccc(CNC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.1548837,17440 -68453,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.10588358,20891 -68481,O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCCCC1,0,0.2725381,10190 -68486,CCCOc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1,0,0.59585875,2193 -68502,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)O,0,0.7556479,678 -68527,CC1CC(C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1,0,0.371202,6489 -68538,CC1=CC(C)(C)NC(=S)N1c1cc(C)cc(C)c1,0,0.3578254,6926 -68543,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.32665923,7937 -68564,CC(C)CCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.31534034,8368 -68567,COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.50794405,3446 -68593,COC(=O)COc1ccc2cccc(-n3cnnn3)c2c1,0,0.2687224,10358 -68619,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)s1,0,0.29282805,9260 -68630,COCC(C)NC(=O)/C=C/c1ccc(OC)cc1,0,0.3240018,8032 -68678,Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23843065,11983 -68711,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.31070405,8563 -68772,CSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.3530062,7062 -68786,COc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c(OC)c1,0,0.6044351,2074 -68793,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(NC(=O)C(C)C)cc1,0,0.19266118,14745 -68809,O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1,0,0.3234004,8053 -68813,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.14944962,17810 -68830,CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1,0,0.15274033,17577 -68831,CC(C(=O)NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.20170075,14134 -68851,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.19852589,14345 -68854,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1,0,0.15714511,17280 -68863,CCCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.24075198,11853 -68876,CCOCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.085710175,22070 -68883,COc1cc(C)c(Br)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.13418494,18858 -68898,Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)N(C)C(=S)N1C,0,0.5585501,2705 -68936,CCc1c(C(C)=O)oc2ccc3c(C)cc(=O)oc3c12,0,0.41764995,5252 -68952,C=CCN(CC=C)CCOc1ccc(OC(C)C)cc1,0,0.35542402,6987 -68964,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1,0,0.14986183,17783 -68982,Cc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1,0,0.33924946,7536 -68986,COC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.28045568,9787 -68999,O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.18924896,14994 -69029,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1,0,0.14560197,18083 -69046,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1Cl,0,0.7691191,594 -69055,COC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.10611753,20877 -69084,NC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.09602319,21512 -69133,COc1ccc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.19979969,14251 -69166,O=c1[nH]c(O)c(N=Nc2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1,0,0.35712916,6941 -69167,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1,0,0.6114634,1957 -69173,Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1,0,0.78744596,483 -69180,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2Cl)c1,0,0.48720828,3810 -69206,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.17234397,16195 -69209,COc1ccc(CCC(=O)OCC(=O)c2cccc(OC)c2)cc1,0,0.14098148,18413 -69218,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.06869815,22854 -69223,CC1=NCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.28698182,9510 -69247,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1,0,0.5573205,2718 -69265,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(N)(=O)=O)c2C)cc1,0,0.363,6729 -69270,Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(C)(=O)=O,0,0.1436074,18225 -69276,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.10961045,20663 -69295,CCc1ccccc1Nc1nc2ccccc2n1CC,0,0.48858973,3783 -69304,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1C,0,0.2242291,12791 -69305,CCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.27168658,10230 -69319,Cc1nnc(SCc2ccccc2Cl)n(N)c1=O,0,0.19212049,14784 -69343,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.5510907,2794 -69380,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1,0,0.1706999,16322 -69384,O=C(CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.24464874,11631 -69399,CC(=O)Nc1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.052188043,23291 -69402,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1,0,0.4003126,5675 -69408,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.24751775,11469 -69428,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCO)ncnc4c23)CO1,0,0.8836512,91 -69436,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)cc2)C1=S,0,0.24265224,11744 -69446,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1,0,0.54650426,2859 -69452,Cc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.20615195,13833 -69456,O=C(CCc1ccccc1)NNC(=O)Cc1ccccc1,0,0.20097631,14175 -69457,CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16678958,16576 -69459,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.13981141,18476 -69498,COc1ccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.08576028,22066 -69499,CN(C)C(=O)Oc1ccc(Br)c2ccccc12,0,0.368521,6568 -69516,CC(=O)NCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.11977272,19945 -69528,CCNc1nc(NCC)nc(SCC(C)=O)n1,0,0.1898376,14954 -69546,O=C1CC(NCc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.28392068,9632 -69558,O=C(CCC(=O)c1ccccc1)NCc1ccccc1,0,0.35665464,6955 -69561,COc1ccc(C(=O)CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.25202057,11207 -69564,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.768652,597 -69594,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.14299072,18274 -69621,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3F)cc2s1,0,0.1085905,20727 -69633,CCOC(=O)c1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1,0,0.28441253,9604 -69634,COc1ccc(C2CCCN2C(=S)Nc2cccc(C)c2)cc1OC,0,0.34787184,7226 -69639,COc1ccc(C2CCCN2C(=S)Nc2cccc(Cl)c2)cc1OC,0,0.42567652,5068 -69662,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(N)=O)cc1,0,0.15300898,17562 -69673,COc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.27671707,9957 -69695,CCOC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.2627114,10673 -69716,Nc1nc2c(Cl)cc(Cl)cc2s1,0,0.50186664,3551 -69743,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.12543125,19532 -69747,COc1cc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCO)cc(OC)c1OC,0,0.30969355,8606 -69754,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1F)OC,0,0.27727094,9927 -69756,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1)OC,0,0.20392963,13992 -69776,COCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1,0,0.59502137,2204 -69777,CCCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1,0,0.59638244,2186 -69787,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2=O,0,0.42512766,5081 -69789,CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.19883186,14333 -69791,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.11010038,20613 -69812,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.105983995,20887 -69840,CCC(NC(=O)c1ccccc1Br)c1ccccc1,0,0.34269747,7405 -69845,CCOC(=O)c1cnc2ncnn2c1N,0,0.18210667,15483 -69855,CN(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.13108683,19087 -69863,O=C(NCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.18459722,15322 -69865,COC(=O)c1cc(Cl)c(NC(=O)Cc2ccccc2)cc1OC,0,0.23800349,12016 -69884,CCOC(=O)c1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1,0,0.30167618,8923 -69939,COCCNC(=O)c1c(C)cc(C)cc1C,0,0.22206758,12915 -69945,CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2)cc1,0,0.26157185,10737 -69955,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.20638177,13821 -69966,COC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC,0,0.21604142,13245 -69983,O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl,0,0.37107038,6492 -69987,O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1,0,0.6818278,1263 -69990,COc1ccccc1CNC(=O)c1cc(C)nn1-c1ccccc1,0,0.21132167,13503 -69993,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.33563834,7654 -69999,O=C(CSCCO)Nc1ccc([N+](=O)[O-])cc1,0,0.17230554,16199 -70031,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCCCC1,0,0.17192432,16233 -70043,CCCOc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.60129,2119 -70085,Cc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1,0,0.37722766,6318 -70092,Cc1occc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.21647833,13217 -70095,COc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.3043449,8826 -70101,CNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.2651349,10544 -70115,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C,0,0.35090205,7134 -70143,COC(=O)c1cccc(NC(N)=S)c1,0,0.17674255,15870 -70144,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCOCC2)cc1,0,0.24814104,11430 -70208,COCCNC(=O)C(=O)NNC(=O)COc1ccc(OC)cc1,0,0.07047715,22785 -70225,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1,0,0.27029395,10286 -70261,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccccc1,0,0.20825192,13690 -70277,CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.19791536,14373 -70296,CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21,0,0.54446125,2891 -70301,COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1,0,0.566937,2585 -70309,O=C(O)c1ccccc1Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.30974835,8601 -70332,CCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.21618862,13235 -70354,CN1CCC(OC(=O)c2ccccc2Cl)CC1,0,0.21750611,13152 -70384,Cc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,0,0.6426426,1612 -70403,Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1ccccc1,0,0.6043631,2078 -70412,Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1,0,0.60742134,2032 -70413,O=c1c2c(nc3cc(-c4cccc(F)c4)[nH]n13)CCC2,0,0.3926504,5874 -70425,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14927647,17814 -70434,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1O,0,0.37437806,6405 -70446,O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O,0,0.42084622,5182 -70448,COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12,1,0.8779101,107 -70451,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.11430288,20331 -70464,Nc1ccc(S(=O)(=O)O)cn1,0,0.2568044,10967 -70471,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(N)=O)ccc12,0,0.36044112,6837 -70475,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cccs1,0,0.20771775,13721 -70479,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1O,0,0.31832087,8247 -70483,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1cccc(F)c1,0,0.10270872,21074 -70493,Oc1c(CN2CCOCC2)ccc2ccccc12,0,0.24866156,11408 -70504,Nc1nnc(SCC(=O)N2CCc3ccccc3C2)s1,0,0.09120787,21795 -70510,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.31503373,8391 -70524,Cc1nn(Cc2c(F)cccc2Cl)c(C)c1[N+](=O)[O-],0,0.38142222,6192 -70531,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1OC,0,0.12433948,19617 -70534,Cc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.19193311,14799 -70538,O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21,0,0.39588666,5796 -70543,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1,0,0.3824659,6163 -70545,CCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.14517117,18118 -70551,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.18827528,15056 -70590,NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.10147423,21154 -70619,CCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14679755,17978 -70623,CCN(CC)CCC/C(=N\O)C(O)(c1ccccc1)c1ccccc1,0,0.47136047,4114 -70625,CCc1c(C)[nH]c2ccc(OC)cc2c1=S,0,0.48763254,3803 -70638,Cc1cc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c(C)c1,0,0.33090055,7792 -70650,CC1(C)C(=O)NCCN1C(=O)CCCC(=O)O,0,0.07758552,22483 -70659,CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(C)=O,0,0.29144794,9322 -70674,CCOn1c(=O)c[n+]([O-])c2ccccc21,0,0.1999891,14243 -70697,COc1ccc(Br)cc1S(=O)(=O)n1ccnc1,0,0.22387278,12804 -70722,Cc1ccccc1CNC(=O)c1ccccc1NS(C)(=O)=O,0,0.163439,16802 -70724,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1C(N)=O,0,0.14082855,18422 -70731,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCC(N2CCCCC2)CC1,0,0.13880889,18535 -70742,CC(CN1CCOCC1)OC(=O)/C=C/c1ccccc1,0,0.2834927,9644 -70746,COc1cc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC,0,0.21867804,13098 -70764,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.22128922,12954 -70765,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.22606465,12681 -70767,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,0,0.169787,16374 -70768,COc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.27860478,9873 -70771,CC(C)Sc1nc2ccccc2n1CC(=O)O,0,0.18200539,15487 -70779,CC(=O)CC1(O)C(=O)Nc2ccccc21,0,0.19083996,14879 -70783,COc1ccccc1N1CCN(/N=C\c2sccc2C)CC1,0,0.45929667,4382 -70796,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.080073856,22354 -70829,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1,1,0.20868652,13672 -70833,COc1cccc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1,0,0.15534043,17404 -70837,O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1,0,0.5023497,3543 -70898,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(C)cc1,0,0.33641124,7630 -70899,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.32768363,7904 -70916,O=S(=O)(c1ccccc1Br)N1CCC(O)(c2cccnc2)CC1,0,0.22526959,12732 -70917,CCOC(=O)c1c(C)n(C)c2ccc(OC)c([N+](=O)[O-])c12,0,0.31293643,8468 -70922,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)cc1,0,0.055362176,23224 -70932,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)c(C)c1,0,0.11717305,20128 -70937,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.09871217,21350 -70943,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccccc2)cc1,0,0.122776516,19737 -70946,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1,0,0.51000947,3419 -70947,CC1(C)Cc2c(sc(N)c2C#N)C(C)(C)N1,0,0.38738126,6025 -70950,CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.22367536,12813 -70963,COC(CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccn1)OC,0,0.12881207,19269 -70964,CC(C)NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.16147129,16964 -70972,COc1cc(/C=C/CN2CCN(Cc3ccc(C)o3)C(CCO)C2)ccc1O,0,0.4120177,5391 -70990,COc1ccc(O)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,0,0.34380996,7362 -70992,O=S(=O)(c1cccs1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.2054394,13889 -70999,CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(=O)(=O)N(C)C)CC1,0,0.17491952,16001 -71035,CC(NC(=O)c1cc(F)c(F)cc1Cl)c1ccncc1,0,0.1591438,17146 -71048,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC2(CC1)OCCO2,0,0.19070782,14886 -71106,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.27478656,10059 -71122,CCS(=O)(=O)N1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.18009667,15623 -71162,COc1cc(C(=O)NCc2ccncc2)cc(OC)c1OC,0,0.18245427,15459 -71175,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.14540312,18099 -71178,C=CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.126467,19462 -71201,O=C(Nc1ccc(F)cc1)/C(Cl)=C/c1ccccc1,0,0.5070606,3463 -71214,O=C(NCCc1ccccc1)c1ccc2nccnc2c1,0,0.22346605,12828 -71218,Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)c1,0,0.2870589,9507 -71222,Cc1cc(C)cc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.2492375,11371 -71229,CCCCSCCCNC(=S)Nc1ccccc1C,0,0.21598476,13248 -71235,COCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.19030145,14919 -71239,COCCNC(=O)C/C(C)=N/NC(=O)C(=O)NC1CCCCC1,0,0.07213258,22713 -71266,CSc1ccc(CNC(C)(C)CO)cc1,0,0.30998993,8590 -71302,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.14649828,18003 -71311,COc1ccccc1/C=N/NC(=O)C(=O)NCc1cccnc1,0,0.16827056,16473 -71317,CC1CCCN(CC(O)COCc2ccccc2)C1,0,0.20146005,14148 -71318,COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1OC,0,0.65924823,1462 -71324,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccccc2)n1,0,0.22113183,12967 -71341,Cc1cc[n+](CC(=O)c2ccccc2)c2ccccc12,0,0.4076147,5491 -71369,COCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.28686705,9515 -71374,Cc1cccc(Cc2c(C)nc3nc(SCC(=O)O)nn3c2C)c1,0,0.26950282,10323 -71376,Cc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.3991898,5712 -71388,CCc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.21760906,13146 -71393,O=C(c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.20541084,13892 -71399,NC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12,0,0.35703477,6946 -71400,O=C(Nc1ccc(F)cc1)Nc1ccccc1F,0,0.30119917,8939 -71410,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,0,0.33110076,7784 -71422,CCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1,0,0.43333557,4900 -71428,COc1cc(S(=O)(=O)n2ccnc2)ccc1Br,0,0.25313497,11142 -71445,COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.4634921,4288 -71470,COc1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3OC)ccc2F)cc1,0,0.43818352,4794 -71475,N#CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.21440136,13318 -71476,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N,0,0.53267485,3075 -71483,CCOc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1,0,0.08203286,22255 -71490,Cc1cc(OC(=O)C(C)(C)C)c([N+](=O)[O-])c(=O)[nH]1,0,0.30666915,8726 -71526,Cn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.20194495,14124 -71534,CCOc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12,0,0.19311379,14711 -71556,COc1cccc(NC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c1,0,0.5265391,3173 -71566,CCNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.2441494,11651 -71576,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(F)cc1,0,0.18100125,15550 -71584,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.42904449,4990 -71597,Nc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O,0,0.18270135,15434 -71689,COc1cc(NC(=O)c2cccc(F)c2)cc(OC)c1OC,0,0.35198382,7098 -71699,CCC(c1nnnn1C(C)(C)CC)N1CCN(c2ccccc2F)CC1,0,0.18274783,15429 -71706,O=C(O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.082225874,22247 -71732,Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,0,0.46220767,4315 -71755,COc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1,0,0.18757543,15100 -71781,COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1,0,0.5669918,2583 -71799,OCCCNC(=S)NC1CCCC1,0,0.21115,13513 -71816,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1,0,0.062255997,23056 -71831,CC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.23242421,12316 -71839,CC(C)CNc1oc(-c2ccccc2Cl)nc1C#N,0,0.35130516,7124 -71845,Fc1cccc(Cl)c1CNn1cn[nH]c1=S,0,0.15068035,17715 -71883,NC(=O)c1ccc(N2CCN(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1,0,0.27913174,9848 -71888,NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)cc1,0,0.63474125,1703 -71894,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2,0,0.09986474,21275 -71895,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3620422,6762 -71899,Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.11026691,20603 -71911,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nncn1-c1ccccc1,0,0.25449452,11069 -71913,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)cc1,0,0.5973934,2172 -71942,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1C,0,0.3426774,7407 -71949,Cc1cccc(-n2c(O)c(/C=C3/C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=O)c1,1,0.8310065,265 -71953,COc1ccc(NC(=O)c2cn3c(nc4ccccc43)c(C#N)c2C)cc1,0,0.7835093,509 -71961,Cc1nc2ccccc2nc1OCC(=O)Nc1ccccc1,0,0.4247981,5086 -71977,O=C(Cn1ccc(C(F)(F)F)n1)N=Nc1c(O)[nH]c2ccccc12,0,0.18922555,14996 -71991,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2OC)cc1OC,1,0.90103346,55 -71994,Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)c1,1,0.68359154,1243 -72038,O=C(CNC(=O)c1ccccc1O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1,0,0.7122539,1002 -72067,CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br,0,0.2671671,10434 -72075,Cc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1,0,0.70811045,1041 -72083,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)cc1,0,0.7290158,868 -72102,Cc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.35419223,7023 -72110,CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1,0,0.2095347,13608 -72111,Oc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.41121167,5417 -72113,CC(=O)Nc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1,0,0.26122764,10753 -72127,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1,0,0.38080752,6208 -72130,CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21,0,0.29022896,9365 -72135,Cc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])cc1C,0,0.41462153,5318 -72184,O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)cs1,1,0.7310111,846 -72187,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1,0,0.30128768,8932 -72191,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1,0,0.37816584,6295 -72196,CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1ccccc1O,0,0.25776842,10924 -72200,Cc1ccc2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)[nH]c2c1,0,0.47098044,4126 -72206,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.18794268,15078 -72253,O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(Sc1cccc[n+]1[O-])c1ccccc1,0,0.5832119,2383 -72281,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1,0,0.35858735,6894 -72321,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1C,0,0.36012864,6848 -72346,COc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c([N+](=O)[O-])cc1OC,0,0.49570748,3656 -72361,COc1ccc(-n2cnc3scc(-c4ccccc4)c3c2=O)cc1,0,0.6326059,1723 -72364,CC(C)OP(=O)(OC(C)C)C(NCc1ccccc1)c1ccccc1,0,0.44729993,4617 -72378,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)N1CCOCC1,0,0.050037783,23331 -72384,O=C(NCCc1ccccc1)c1cc(=O)c2ccccc2o1,0,0.34974656,7164 -72406,COc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.40352404,5586 -72444,COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.43779472,4805 -72457,Cc1ccc(NC(=S)N2CCCC2)cc1,0,0.16788135,16507 -72460,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.115261026,20265 -72464,c1ccc(CSc2ncnc3sccc23)cc1,0,0.32181263,8116 -72468,CC(C)CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.13361199,18905 -72492,COc1cccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)c1,0,0.07254886,22695 -72497,CCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.6176889,1885 -72503,Cc1ccccc1NC(=O)COc1ccc2oc(=O)cc(C)c2c1,0,0.32161528,8123 -72516,Cc1ccc(N2CCN(/N=C/c3ccccc3)CC2)cc1,0,0.3175,8280 -72535,CC(C)(C)NCC(O)COc1ccc(Br)cc1,0,0.34374696,7367 -72538,CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1,0,0.110287294,20602 -72553,S=C(NCCCn1ccnc1)Nc1cccc(Cl)c1,0,0.32734123,7913 -72561,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.31760153,8275 -72562,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)n1,0,0.50737417,3458 -72563,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.1778963,15783 -72570,COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2OC)CC1,0,0.49213678,3721 -72597,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.13730735,18656 -72598,Cc1c(CCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.3441914,7347 -72611,CCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1,0,0.662236,1438 -72612,Cc1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)c(Br)c1,0,0.11884665,20013 -72621,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.18131654,15532 -72627,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.26432028,10585 -72650,CNc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-],0,0.13045946,19147 -72663,CCC(C)NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.046745226,23376 -72665,COC(=O)COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.17711799,15840 -72668,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1,0,0.4823282,3914 -72732,CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.1996376,14264 -72786,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC,1,0.860234,162 -72799,O=C1CCCC2=C1C(c1cccc(O)c1)c1c(ccc3ncccc13)N2,1,0.7317297,838 -72806,CCC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O,0,0.2607661,10783 -72832,COc1cc(NS(C)(=O)=O)cc(OC)c1OC,0,0.23838925,11987 -72844,CCn1nc(C)c(NC(=O)Nc2cccc(Cl)c2Cl)c1C,0,0.4789752,3987 -72851,Cc1ccc(NC2=NC3(CCCC3)N=C(N)N2)c(C)c1,0,0.2919701,9299 -72874,COc1ccc(C)cc1NC(=O)NCc1ccccn1,0,0.16777156,16517 -72907,CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.18356787,15380 -72926,C=CCNC(=O)COc1cc(C)cc(C)c1C,0,0.19504744,14585 -72931,Cc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)c(C)c1,0,0.32601714,7963 -72935,CCOc1cc(S(=O)(=O)n2ccnc2)ccc1Br,0,0.27499512,10050 -72939,O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(c2ccccc2)C1,0,0.38902932,5974 -72940,Cc1cc(NC(=O)Nc2cccc(C)c2C)no1,0,0.2324088,12318 -72944,CCOC(=O)c1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.23224817,12326 -72957,Cn1ccnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.112682596,20442 -72966,Cc1cccc(NC(=O)Nc2ccncc2)c1,0,0.25505817,11038 -72972,Clc1ccc(OCC#CCN2CCCC2)cc1,0,0.24352816,11692 -72983,CCCn1nnc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)n1,0,0.41086996,5425 -72992,C=CCNC(=O)Nc1ccc(F)cc1F,0,0.12612379,19480 -72997,CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccco2)C1=S,1,0.2549638,11046 -73001,CN1CCC(N(C)C(=O)NC2CCCCC2)CC1,0,0.16823673,16476 -73016,C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2,0,0.27334163,10144 -73041,C=CCNC(=S)NNC(=O)c1ccccc1OCC,0,0.15813237,17205 -73045,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCC2,0,0.59331876,2229 -73047,O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.16480917,16715 -73048,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)s1,0,0.10697975,20827 -73049,COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.15271164,17583 -73070,COc1ccc(CNC(=O)COc2ccc(F)cc2)cc1,0,0.27500322,10049 -73072,COc1cc(OC)c(NC(=O)c2ccccc2F)cc1Cl,0,0.35559765,6982 -73077,O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1,0,0.16519289,16696 -73080,COc1ccc(OC)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.27802283,9903 -73089,CCOc1cc(S(=O)(=O)n2ccnc2)ccc1Cl,0,0.28731617,9494 -73141,CC(C)(C)c1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.48899388,3772 -73148,Nc1n[nH]c(C(F)(F)F)c1-c1ccccc1,0,0.26639882,10474 -73151,Cn1c(SCc2ccccc2F)nnc1-c1ccccn1,0,0.19118145,14855 -73155,COc1ccc(C)cc1NC(=O)NCc1ccc(F)cc1,0,0.3032296,8870 -73165,CC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O,0,0.16707115,16560 -73168,Clc1ccc(OCC#CCN2CCOCC2)cc1,0,0.21132946,13501 -73175,CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2C=O)C1=O,0,0.3755788,6378 -73176,CCOc1ccc(C(C)NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.5374755,2987 -73185,Cn1ncc(Cl)c1C(=O)N1CCOCC1,0,0.10711921,20816 -73210,COc1ccc(OC)c(NC(=O)NCCc2cccc(Cl)c2)c1,0,0.22676429,12639 -73213,COc1ccc(NC(=S)NCCC2=CCCCC2)cc1OC,0,0.16813439,16485 -73214,CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1,0,0.34502438,7316 -73217,CCN(CC)C(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.3325891,7741 -73242,CCc1ccc(C(C)NC(=O)Cc2ccc(F)cc2)cc1,0,0.35030675,7152 -73280,CC(=O)c1cccc(NC(=S)NCCc2ccc(F)cc2)c1,0,0.31344223,8449 -73288,Nc1nnc(CSCc2cccc(Br)c2)s1,0,0.1562409,17339 -73307,CCOc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.34902093,7189 -73309,COCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.3703689,6517 -73324,CCNS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.12591936,19496 -73331,COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OC,0,0.21104206,13520 -73338,COc1ccccc1CNC(=O)c1ccc(OC(C)C)cc1,0,0.28871325,9429 -73342,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21,0,0.2735632,10124 -73356,COC(=O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.16661939,16592 -73366,CCc1ccccc1NC(=O)Nc1ccc(F)cc1F,0,0.26384118,10607 -73375,CC(=O)N(c1ccc(Cl)cc1)c1cn(C(C)=O)c2ccccc12,0,0.35452798,7011 -73379,Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.16395807,16762 -73385,CCc1ccc(OCC(=O)NC(C)C)cc1,0,0.23127158,12397 -73391,COc1ccccc1CCNC(=O)c1nc(-c2cccs2)no1,0,0.1937243,14671 -73404,Cc1ccccc1-c1n[nH]c(=S)n1C,0,0.2766858,9958 -73413,CCOc1ccccc1CNCc1ccc(C(=O)O)cc1,0,0.3725227,6449 -73417,CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCC,0,0.41450316,5320 -73419,COc1ccc(C(CCN)Cc2ccccc2)cc1,0,0.3620409,6763 -73426,CC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.57476085,2484 -73464,Cn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1,0,0.29054132,9357 -73469,CSc1ncc(Cl)c(C(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.3156605,8360 -73478,Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1,0,0.08440989,22141 -73481,O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)ccc1Cl,0,0.3051205,8798 -73487,C=CCn1c(-c2ccccc2F)n[nH]c1=S,0,0.17570864,15939 -73493,CC(=O)Nc1ccccc1NC(=O)c1cc(C)cc(C)c1,0,0.3006199,8959 -73513,CC(NC(=O)c1ccc(N)cc1)c1ccccc1,0,0.29469022,9177 -73529,COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1OC,0,0.39151073,5907 -73530,CCCCNC(=O)CC1NCCNC1=O,0,0.044331305,23410 -73535,COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.3911498,5919 -73544,O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1,0,0.15705965,17287 -73561,O=C(O)c1ccccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.48147368,3934 -73563,CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O,0,0.53701127,2995 -73583,COc1cccc(NC(=O)c2csc3c2CCCC3)c1,0,0.35926458,6873 -73600,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.08855434,21927 -73620,CC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.32124713,8135 -73631,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCNCC1,0,0.38649276,6051 -73655,CCOC(=O)CSc1nc(C)c(CC)c(C)c1C(N)=O,0,0.24056005,11869 -73676,COCC(C)NS(=O)(=O)c1ccccc1,0,0.1777044,15795 -73679,CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)c2)cc1,0,0.44787216,4602 -73693,CCOc1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2Cl)cc1,0,0.5223223,3238 -73713,CCN(CC)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CN(CC)CC)cc2)cc1,0,0.21407288,13330 -73731,C=CCNC(=S)NN(c1ccccc1)c1ccccc1,0,0.25686225,10963 -73733,O=C(Nc1ccccc1O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.14749363,17925 -73742,Clc1ccc(OCCSc2ncccn2)c(Br)c1,0,0.36943227,6534 -73744,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccc(Cl)cc2)c(C)n1[O-],0,0.75208384,706 -73745,CCOCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.10779361,20776 -73765,COc1ccccc1NC(=O)CCc1nc(-c2ccccc2F)no1,0,0.15364437,17525 -73771,Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1,0,0.3740213,6415 -73772,O=Cc1cn(CCC(=O)O)nc1-c1cccc(Br)c1,0,0.37736663,6315 -73785,COc1ccc(C)cc1NC(=O)NCc1ccco1,0,0.20020066,14220 -73802,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C,0,0.4649258,4258 -73807,O=C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.7716467,576 -73819,CCc1ccccc1NC(=S)NNC(=O)c1ccccc1Cl,0,0.36207828,6758 -73829,CC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1,0,0.2673627,10422 -73836,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCC1CCCO1,0,0.076083995,22556 -73857,CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.097991794,21395 -73880,Cc1c(O)ccc(NC(=O)/C=C/c2ccccc2)c1C,0,0.32013935,8179 -73884,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C)s1)C(=O)N2,0,0.51311314,3360 -73888,O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1O,0,0.39315718,5862 -73910,Cc1ccccc1OCC(O)CN1CCC(C)CC1,0,0.25372684,11118 -73959,CCn1nnnc1NCc1cccc(Cl)c1,0,0.2355907,12147 -73970,CCCOc1c(Br)cc(C(N)=O)cc1OCC,0,0.41282758,5366 -73981,CCCCC(=O)Nc1ccc(C(=O)N(CC)c2ccccc2C)cc1,0,0.238055,12014 -74014,CCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.08932085,21883 -74021,O=C(CCn1cnnn1)Nc1ccc(Cl)cc1Cl,0,0.24315391,11714 -74026,COC(=O)c1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1,0,0.29635993,9123 -74037,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1,0,0.2834847,9645 -74070,COc1cc(C(=O)NC(=S)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.33494395,7671 -74075,CCN(Cc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1,0,0.28187704,9721 -74116,COc1c(F)c(F)c(C(=O)Nc2c(C)cc(Br)cc2C)c(F)c1F,0,0.5959089,2192 -74121,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1,0,0.15539123,17400 -74126,CCCCC(=O)NNC(=S)NCc1ccccc1,0,0.18803419,15068 -74164,Cc1cccc(NC(=S)NCCc2ccc(F)cc2)c1C,0,0.3609927,6807 -74166,CCOc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,0,0.2563171,10987 -74168,C=CCn1c(C(C)(C)C)nc2ccccc21,0,0.3097119,8605 -74174,CC(C)(C)CNc1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.18394212,15364 -74200,C=CCNC(=O)Nc1ccc(F)c(Cl)c1,0,0.18514767,15278 -74224,CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.08082576,22306 -74231,Clc1ccccc1OCc1nnc(-c2ccccc2)o1,0,0.28316605,9660 -74250,CCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1,0,0.22178592,12927 -74264,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.23757856,12037 -74280,Cc1cc([N+](=O)[O-])nn1CC(=O)c1ccccc1,0,0.23187447,12355 -74281,O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O,0,0.240774,11849 -74282,COCCNC(=S)c1ccc(Br)cc1,0,0.20685472,13783 -74294,COCCNC(=S)N1CCCC(CO)C1,0,0.1260432,19487 -74320,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,0,0.23661341,12088 -74328,CCOC(=O)C1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,0,0.17716596,15833 -74337,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.10421965,20988 -74348,CC(C)(CO)NCC#Cc1ccccc1,0,0.27095813,10260 -74349,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)CCCC1=O,0,0.16474606,16719 -74354,Cc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.26177892,10727 -74357,Cc1cc(C)cc(NC(=O)N2CCCCCCC2)c1,0,0.17820835,15769 -74367,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCC1,0,0.08828871,21944 -74383,CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1,0,0.13053429,19138 -74387,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCCC1,0,0.13105647,19089 -74404,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1,0,0.18606095,15222 -74438,CCC(C(=O)NN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.18031484,15612 -74441,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.1342646,18854 -74451,Cc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-],0,0.12097251,19871 -74452,Fc1ccc(NC(=S)Nc2cccnc2)cc1,0,0.19585676,14533 -74464,COc1ccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)cc1,0,0.19646339,14481 -74466,Cc1ccc([N+](=O)[O-])c(OCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.25408512,11095 -74467,CC(C)c1cc(Br)ccc1OCCN1C(=O)NC(C)(C)C1=O,0,0.40301266,5597 -74540,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCOCC1,0,0.10791265,20772 -74544,COC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)cc1,0,0.30794835,8683 -74560,COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1,0,0.35364097,7043 -74564,CCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.35709602,6942 -74583,CCOC(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.07762619,22482 -74610,CCN(CC)C(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.23303437,12270 -74629,COc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1,0,0.41254568,5374 -74648,CCOC(=O)CSc1ccccn1,0,0.2038524,13999 -74649,CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1,0,0.28097832,9766 -74659,Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1,0,0.37115297,6491 -74686,CCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1,0,0.32704067,7923 -74717,CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.32332465,8055 -74752,COc1cccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)c1OC,0,0.6101539,1979 -74753,C=CCNC(=S)N1CCN(C2CCCCC2)CC1,0,0.1250221,19571 -74759,Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)c(C(F)(F)F)c2)cc1,0,0.41766044,5251 -74760,CCOc1ccc2ccccc2c1CNc1nnnn1CC,0,0.47390932,4069 -74775,CCCCc1c(C)nc2ccc(C)cc2c1SCCC(=O)O,0,0.4573192,4421 -74780,Cc1cc2c(Nc3ccccc3)ncnc2s1,0,0.5477861,2840 -74781,CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1,0,0.25736347,10943 -74785,O=C1NC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)=NN2Cc1ccccc1,0,0.291394,9325 -74801,Cc1cc(C)c(NC(=O)CS)c(Cl)c1,0,0.25782275,10921 -74834,COc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1,0,0.4777171,4013 -74844,CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.23455971,12198 -74857,COC(=O)N/N=C\c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.31172773,8509 -74893,O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O,0,0.3612976,6795 -74895,CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC,0,0.21954866,13065 -74899,O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.19805968,14369 -74902,COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.6187303,1876 -74906,CCOCCCNCc1cc(Cl)cc(Cl)c1OCC,0,0.33879462,7551 -74911,NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16042745,17051 -74922,Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)s1,0,0.18383703,15367 -74923,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(OC)c1,0,0.1049735,20947 -74927,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1OC,0,0.10982051,20637 -74951,O=S(=O)(Nc1ccc(Br)cn1)c1cccs1,0,0.3126924,8473 -74953,COc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-],0,0.1339017,18877 -74972,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.061517924,23080 -74982,Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1,0,0.30952308,8615 -74984,CCn1cc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1,0,0.2345252,12202 -75000,COc1ccc(OC)c(N=C(N)N=C(N)N)c1,0,0.23088183,12423 -75001,Cc1cccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCC(C)S2)n1,0,0.41363475,5344 -75010,COc1cccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.10002583,21259 -75014,Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14950228,17807 -75016,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,0,0.184448,15337 -75031,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1,0,0.6968758,1123 -75041,O=C(O)c1ccccc1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.16995229,16359 -75043,COC(=O)NNC(=O)c1ccccc1OC,0,0.16519353,16695 -75046,COc1cccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.11048486,20590 -75073,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,0,0.1899645,14946 -75082,c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1,0,0.19613312,14505 -75088,Cc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.87741804,109 -75089,COC(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1,0,0.7158153,974 -75091,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1,0,0.08662767,22031 -75097,Cc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[nH]c2=S)cc1,0,0.33687165,7615 -75133,O=C(O)CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.08043951,22335 -75135,CCOc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc1,0,0.16377574,16771 -75138,COC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.23931956,11931 -75150,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC(C)(C)C)s3)CC2=O)cc1,0,0.10191769,21122 -75152,COc1ccc(OC)c(N2Cc3ccccc3C2=N)c1,0,0.5567597,2722 -75155,COc1ccc(OC)c(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.13668023,18701 -75174,CC(C)(C)C(=O)CSc1nc2ccccc2o1,0,0.3430102,7395 -75189,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)o1,0,0.29035276,9361 -75190,CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC)c(C(=O)O)c2)cc1C(=O)O,0,0.18715507,15128 -75208,CCOCCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.37372282,6422 -75218,CN(C1=NC(=O)C(CC(=O)O)S1)c1ccc(O)cc1,0,0.16304073,16830 -75220,O=C(O)COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.1632872,16815 -75240,CCCCC(=O)NC1(C(F)(F)F)NC(=O)N(C)C1=O,0,0.06218629,23059 -75249,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13403866,18867 -75257,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C,0,0.36329973,6718 -75259,CCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.13433474,18849 -75260,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.10277626,21072 -75274,Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.3832132,6145 -75309,CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1,0,0.43202695,4930 -75327,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccs1,0,0.12555993,19520 -75337,O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1,0,0.3473679,7243 -75347,CC(=O)Nc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.25620836,10995 -75350,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCOCC2)c1,0,0.07887529,22417 -75366,Cc1ccc(OCCOc2cccc3ccc(C)nc23)c([N+](=O)[O-])c1,0,0.6589601,1466 -75371,Cc1cc(C)c(OCCN(C)Cc2ccccc2)c(Br)c1,0,0.54072165,2945 -75380,COc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15737094,17263 -75381,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1,0,0.11495472,20288 -75411,CCOc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.49690753,3634 -75430,COc1ccc(-c2noc(CCc3ccccc3)n2)cc1,0,0.28908962,9414 -75436,O=C(c1cc2cc(Br)ccc2o1)N1CCCC1,0,0.18360122,15377 -75442,CCCN(CC1CC1)C(=S)Nc1ccc(C(C)=O)cc1,0,0.2601023,10815 -75490,S=C(Nc1ccc(Br)cc1Cl)NN1CCOCC1,0,0.28427264,9609 -75502,COc1ccccc1CNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.17260864,16169 -75504,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)cc1,0,0.118537396,20033 -75538,CC1CCCc2sc3ncn(N)c(=N)c3c21,0,0.4338025,4890 -75542,Cc1ccc(OCCCCn2ccnc2C)c(C)c1,1,0.24883623,11398 -75543,COc1ccccc1C(C#N)N1N=C(C)CC1(C)C,0,0.20697841,13772 -75547,CCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.32258907,8084 -75557,COC(=O)c1ccccc1NC(=O)NCc1ccccc1,0,0.2123923,13431 -75561,CC(O)CNCc1ccc(Cl)cc1Cl,0,0.33226928,7753 -75573,CC(C)(C)C(=O)Nc1cccc(OC(F)(F)C(F)Cl)c1,0,0.25680387,10968 -75576,C=CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.25900576,10874 -75596,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.45324966,4496 -75600,O=C(CCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1,0,0.12943111,19222 -75695,Cc1ccc(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1,0,0.48943737,3768 -75710,COc1cc(NC(=S)NN2CCN(C)CC2)cc(OC)c1OC,0,0.24429314,11646 -75715,CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.180348,15609 -75720,O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O,0,0.1597114,17101 -75736,O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)cc1,0,0.54722583,2851 -75740,COc1cc(NC(=S)NC(=O)c2ccco2)ccc1NC(=O)C(C)C,0,0.15436311,17472 -75741,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1,0,0.15242308,17597 -75745,CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1,0,0.21707945,13179 -75751,COc1cc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC,0,0.44252527,4707 -75777,CN1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1,0,0.30479598,8810 -75805,CCCSC1=N/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)S1,0,0.85083604,189 -75824,CCNC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.27630776,9982 -75848,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1cccc(F)c1,0,0.31798777,8258 -75862,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1,0,0.11459046,20303 -75864,CCN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.18992026,14949 -75891,CC(C)(O)C(=O)NNC(=S)Nc1ccc(F)c(Cl)c1,0,0.22563295,12715 -75910,Cc1ccc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.30372193,8851 -75921,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,0,0.31347227,8447 -75941,N/C(=N\OC(=O)c1cc(Br)ccc1Cl)c1cccnc1,0,0.2865054,9532 -75948,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccccc2)n2nnnc2N1,0,0.30490854,8805 -75949,CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCC2,0,0.43043217,4963 -75958,C=CCOc1ccc(Br)cc1CNCCO,0,0.30999738,8589 -75972,Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2,1,0.6708641,1354 -75994,CCOC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.19516519,14577 -76002,Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)c(C)c1,0,0.34907052,7185 -76012,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1,0,0.2722517,10200 -76026,CCN1CCC(NC(=O)Nc2ccc(F)cc2)CC1,0,0.17052545,16333 -76038,CCC(CC)C(=O)Nc1ccc(C)cc1O,0,0.16506574,16701 -76055,CCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1,0,0.12109764,19865 -76059,COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.13915363,18514 -76071,CCCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.19678684,14456 -76074,Cc1cccc(OCCCn2c(=O)oc3ccc(C)cc32)c1,0,0.5694193,2545 -76099,NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O,0,0.110848024,20567 -76122,COc1c(Cl)cc(Cl)cc1CNc1ccc(S(N)(=O)=O)cc1,0,0.5354695,3027 -76131,O=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O,0,0.53174484,3097 -76150,CCc1cccc2c(C(=S)N3CCOCC3)c[nH]c12,0,0.14325775,18252 -76159,COc1cc(C=O)ccc1OC(=O)c1ccncc1,0,0.39580563,5797 -76173,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(Cl)c1Cl,0,0.44149312,4725 -76179,O=C(NNC(=O)C1CC1c1ccccc1)c1ccccc1F,0,0.16935927,16401 -76195,Cc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C,0,0.12687173,19433 -76197,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,0,0.30235127,8897 -76210,O=[N+]([O-])c1cccc(NC(=S)NCc2ccncc2)c1,0,0.21620396,13232 -76211,COc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.09336619,21670 -76221,CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1,0,0.12019906,19916 -76240,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1,1,0.6147988,1921 -76247,CC(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.15459093,17461 -76251,COC(=O)c1ccccc1NC(=O)NC1CCCC1,0,0.15176596,17631 -76254,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.090911314,21807 -76262,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-],0,0.1254894,19528 -76297,CCNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.12783788,19348 -76304,COc1ccc(CCNC(=O)CSc2nnnn2C)cc1OC,0,0.07834714,22447 -76306,CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(C)cc1,0,0.16461134,16728 -76310,CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O,0,0.6284639,1759 -76314,CC(C)COc1ccc(Br)cc1CNC(C)(C)C,0,0.49001133,3756 -76345,Cc1c(N=Nc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.28258774,9686 -76357,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.21880776,13093 -76359,CCCCC(CC(O)COCC(C)C)C(=O)NN,0,0.27818257,9896 -76360,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1,0,0.19602574,14514 -76371,CCc1cc2ccc(C)cc2[nH]c1=S,0,0.3979171,5737 -76376,COCCNC(=O)C(c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.1290383,19257 -76377,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.08037002,22338 -76381,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.08394917,22168 -76382,CCC(C)(C)NC(=O)CN(CCc1cccc(C)c1)C(=O)c1csnn1,0,0.11092816,20562 -76386,Cc1cccc(NC(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.14956647,17803 -76390,O=C(NCCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.12863743,19287 -76420,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)c(OC)c1,0,0.11780146,20080 -76427,O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1,0,0.44764513,4611 -76429,CC(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1,0,0.32325143,8060 -76484,Cc1ccc(CC(=O)Nc2ccncc2)cc1,0,0.17199759,16228 -76493,CCn1c(SCc2cccc(F)c2)nnc1-c1cccnc1,0,0.23184136,12360 -76500,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.24630134,11538 -76507,COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21,0,0.33703706,7607 -76511,CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.098509945,21365 -76513,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.13035218,19161 -76524,CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.13360752,18906 -76532,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2F)cc1,0,0.3078653,8687 -76545,CCCC[n+]1c(C)sc2cc(OC)ccc21,0,0.29241493,9279 -76553,CC(C)CN(CC(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.18000689,15628 -76573,CCC1Oc2ccccc2N(CC(=O)NCc2ccco2)C1=O,0,0.13113162,19083 -76574,CCOC(=O)c1cc2sccc2n1CC(=O)C(C)(C)C,0,0.25276923,11172 -76581,Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1,0,0.3470559,7249 -76613,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1cccc(Cl)c1,0,0.402229,5631 -76614,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.79253423,451 -76620,COc1ccc(C)cc1NC(=S)NC(C)c1ccc(OC)c(OC)c1,0,0.33714288,7603 -76626,CCOc1ccccc1NC(=O)NCCC1=CCCCC1,0,0.11754384,20102 -76633,COC(=O)c1ccccc1NC(=O)NCc1ccncc1,0,0.13057947,19134 -76634,Cc1cc(C)n2nc(C(=O)Nc3ccn(Cc4ccccc4C)n3)cc2n1,0,0.680742,1275 -76643,CCCN1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.23588657,12126 -76646,CN(C)c1ccc(C(=S)NC2CCCCC2)cc1,0,0.26431936,10586 -76654,COC(=O)c1cn(C(=O)c2ccc(C)cc2C)c2ccccc12,1,0.3758717,6368 -76684,COc1ccccc1OP(C)(=O)Nc1cc(Cl)ccc1C,0,0.4153779,5302 -76690,COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1OC,0,0.31893384,8220 -76700,CCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1,0,0.1482037,17879 -76702,O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(F)(F)F,0,0.20382449,14003 -76713,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)c1csnn1)c1ccccc1F,0,0.15453385,17465 -76716,COCCCNC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.7253391,901 -76780,Cc1ccc(NC(=O)Nc2cnccn2)cc1C,0,0.30202067,8916 -76788,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.20372748,14008 -76801,COC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.46522015,4250 -76810,Cc1ccccc1N=C(NO)c1nonc1N,0,0.23683402,12076 -76820,CC(C)Oc1ccc(CCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1,0,0.19826935,14353 -76844,CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1,0,0.10202707,21117 -76847,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1Cl,0,0.30512068,8797 -76853,CCCN1C2CCCC1CC(NC(=S)NCCCOCC)C2,0,0.41953278,5216 -76883,CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.087093666,22004 -76890,CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.12127178,19850 -76907,CCOC(=O)CNC(=O)N1c2ccccc2Sc2ccccc21,0,0.42916375,4986 -76932,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.12524557,19552 -76935,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C,0,0.32860002,7870 -76950,CC(C)N1CCC(NC(=O)Nc2ccccc2)CC1,0,0.20466469,13943 -76953,COC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1O,0,0.43306315,4905 -76960,COc1ccccc1Oc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.8082451,378 -76971,CC(C)NC(=S)NCc1cccs1,0,0.25902456,10869 -76991,CCc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.51347995,3352 -77029,S=c1[nH]nc(COc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.4624921,4309 -77038,C=CCN(CC=C)C(=O)Nc1ccc(OCC)cc1,0,0.30207342,8914 -77046,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,0,0.2610672,10769 -77064,COc1ccc(NC(=O)Nc2ccccn2)cc1OC,0,0.16016889,17068 -77065,CCC(CC)NC(=O)Nc1ccc(C)cc1,0,0.27659008,9968 -77070,Cc1ccc(C(=O)c2cc(C)sc2N)cc1,0,0.5555049,2740 -77074,O=C(Nc1ccc(Cl)cc1)Nc1cnccn1,0,0.34199578,7432 -77111,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCn1ccnc1,0,0.21169545,13482 -77124,COc1cc(C(=O)NNC(=S)NCc2ccco2)cc(OC)c1OC,0,0.21286248,13407 -77129,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.19907075,14317 -77141,CCOc1ccccc1NC(=O)C(=O)NCCC1=CCCCC1,0,0.12179399,19807 -77146,CC(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.1778748,15788 -77149,CCCN(CCC)C(=O)CC(c1ccccc1)C1CCOC(C)(C)C1,0,0.23079978,12428 -77160,CCCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.17250203,16177 -77168,CN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)cc2)nc(N(C)C)n1,0,0.2214408,12947 -77187,CC(=O)c1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,0,0.33658448,7624 -77225,O=[N+]([O-])c1ccc(Cl)cc1N1CCCC1,0,0.42396647,5109 -77228,O=C(Nc1ccc(F)c(Cl)c1)N1CCCC1,0,0.14951509,17805 -77232,Cc1[nH]c(=S)[nH]c(=O)c1CCCO,0,0.19525708,14569 -77241,CC(=O)N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)O,0,0.13533074,18783 -77251,COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2cccnc2)c(F)c1,0,0.60812116,2018 -77270,CCOc1ccccc1CN1CCN(C2CCOCC2)CC1CCO,0,0.17692438,15854 -77271,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.29545808,9149 -77277,COc1ccc(Cl)cc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.1468666,17975 -77291,CCC(C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.097097814,21453 -77325,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1C,0,0.15115558,17682 -77329,COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1,0,0.5097972,3422 -77344,CC(C)n1c(S(=O)(=O)O)nc2ccccc21,0,0.27483362,10056 -77357,COc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1C,0,0.12793553,19338 -77362,CSc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)cn1,0,0.24414402,11652 -77371,CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1cccc(Cl)c1Cl,0,0.18482046,15306 -77392,COc1ccc(NC(=O)NCc2ccccc2F)cc1OC,0,0.18494,15297 -77442,Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C,0,0.29450428,9188 -77471,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccoc3)C2)c1,0,0.21992218,13037 -77486,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1,0,0.32602516,7962 -77490,COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cccnc2)cc1F,0,0.70988435,1028 -77504,CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.17729357,15824 -77530,COc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.59309375,2233 -77574,COc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)c2)cc1,0,0.47639197,4034 -77586,COC1CCCN(Cc2nc(Cc3ccccc3F)no2)C1,0,0.10737636,20802 -77616,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1O,0,0.62553954,1801 -77617,O=C(O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.12691012,19428 -77701,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1,0,0.2458203,11569 -77702,COc1ccccc1OCCCC(=O)NC(C)c1ccccc1,0,0.20586301,13858 -77713,COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O,0,0.58011883,2418 -77726,CN(C)CCNC(=S)NC1CCCCC1,0,0.2246791,12758 -77736,Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.43919396,4776 -77739,Cc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1,0,0.42629677,5054 -77764,Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.4244845,5097 -77767,CC(C)=CCN1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.23173065,12371 -77790,CC(C)(C)NC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.123392686,19687 -77793,CCc1ccc(CN(C)Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc1,0,0.2824867,9694 -77797,Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccccc3)N3CCC[C@@]23C1=O,0,0.47734985,4020 -77840,COc1ccc(NC(=O)N2CCC(CO)(CC3CCCCO3)CC2)c(OC)c1,0,0.11893482,20004 -77858,Cc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,0,0.2469721,11505 -77890,COc1ccccc1-n1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cn1,0,0.23889552,11961 -77900,CC(C)(C)NC(=O)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.1460531,18046 -77917,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(SC)nc2)CC1,0,0.25189996,11224 -77999,COc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)c(OC)c1,0,0.077103764,22501 -78007,CCC1CCCCN1C(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1,0,0.1037332,21028 -78071,CCCn1cc(CN2CCC(Cc3cccc(F)c3)(C(=O)OCC)CC2)c(C)n1,0,0.24893785,11387 -78127,CCOc1ccccc1CN1CCN(CC2=Cc3cc(OC)ccc3OC2)CC1CCO,0,0.72854733,869 -78130,Cc1cc(C)n(CC(C)NCc2c(C(=O)N3CCOCC3)nc3c(C)cccn23)n1,0,0.12746632,19384 -78194,CCOC(=O)c1[nH]ncc1CN1CCC(Cc2ccccc2)(C(=O)OCC)CC1,0,0.18628079,15202 -78220,COC(=O)[C@H](CC(C)C)NC(=O)CCc1nnc(COc2ccccc2)o1,0,0.11373593,20374 -78252,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2CC(C)C)c1C,0,0.053527195,23270 -78292,CCOc1cc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)ccc1OC,0,0.301329,8931 -78309,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CSC)CC2,0,0.10558335,20909 -78318,COc1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1,0,0.24556896,11582 -78374,CC(=O)c1cccc(CN2CCN(CCC(C)C)C(CCO)C2)c1,0,0.22882913,12528 -78377,CSc1ccc(C(=O)C2CCCN(Cc3cccc4nccnc34)C2)cc1,0,0.34225622,7418 -78405,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(OC)c3)C2)CC1,0,0.10077904,21204 -78446,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(CC(O)CO)CC1,0,0.24114342,11826 -78496,Fc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1,0,0.46219864,4316 -78504,Cc1nn(C)c(Cl)c1CN1CCN(CCC(C)C)C(CCO)C1,0,0.24956356,11352 -78517,CC(C)(CO)CNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.23804922,12015 -78523,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCC1CCOCC1,0,0.089337684,21880 -78543,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1,0,0.17267309,16162 -78585,COc1cc(OC)c(CN2CCC(CO)(CCOc3ccccc3)CC2)c(OC)c1,0,0.44635713,4637 -78593,CN(Cc1nc(-c2cccc(Cl)c2)no1)C1CCOCC1,0,0.18266355,15438 -78597,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)c(OC)c1,0,0.08704914,22010 -78632,OCC1(CCCc2ccccc2)CCN(Cc2cc(F)ccc2F)CC1,0,0.43251538,4919 -78651,COc1ccc2[nH]c(CN3CCN(CCC(C)C)C(CCO)C3)c(C)c2c1,0,0.52412003,3210 -78781,Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1,0,0.24043822,11880 -78792,Cc1cccc(N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)n1,0,0.6108665,1967 -78840,Cc1cnc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)cn1,0,0.13121775,19075 -78865,COc1cccc(CC2(CO)CCCN(Cc3cn[nH]c3-c3ccccc3)C2)c1,0,0.5046426,3500 -78926,CSc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1,0,0.32599404,7964 -78928,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1,0,0.38430396,6110 -78931,COc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1OC,0,0.38048536,6221 -78943,OCCC#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.17010881,16354 -78944,Cn1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cn1,0,0.16369623,16782 -78949,COc1cccc(CN2CCN(C3CCN(c4ccccc4F)CC3)CC2CCO)c1,0,0.37716132,6323 -78961,CSc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.5211963,3257 -79007,COc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cc1OC,0,0.2315616,12379 -79045,CN(Cc1ncc[nH]1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.17187546,16237 -79076,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1,0,0.31418812,8421 -79140,COc1cccc(CN2CCN(Cc3ccon3)CC2CCO)c1,0,0.1878923,15081 -79163,COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cccn1,0,0.25405043,11097 -79206,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1,0,0.24464686,11632 -79216,COC(=O)CN(C)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.060772188,23101 -79225,COc1ccc(C(=O)C2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1,0,0.5445982,2886 -79268,COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cn2nc(C)cc2C)o1,0,0.081438296,22281 -79269,COC(=O)c1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1,0,0.2029779,14067 -79284,CCOc1ccccc1CN1CCN(CCCn2cccn2)CC1CCO,0,0.17679082,15864 -79299,CC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,0,0.31108877,8545 -79305,CC(C)CCN1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.21428972,13323 -79323,Cc1cc(C)n(CCNCc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3ccc(Cl)cn23)n1,0,0.27683526,9948 -79340,CSCCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.11634311,20189 -79357,COc1cccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)c1,0,0.3281763,7885 -79380,CCOc1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)ccc1OC,0,0.37120026,6490 -79383,COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,0,0.4221667,5149 -79386,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.14939605,17811 -79396,COc1cccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c1,0,0.23489974,12184 -79413,Cc1cccc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n1,0,0.26809978,10389 -79429,O=C(CCc1cnccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.16517784,16698 -79443,COCCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.10380184,21025 -79447,Cc1c(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)cnn1C,0,0.57229453,2511 -79484,COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)ccc1O,0,0.5452567,2881 -79520,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c(OC)c1,0,0.15543838,17397 -79538,CCn1cc(CN2CCCC(C(=O)c3cccc(OC)c3)C2)c(C)n1,0,0.23943059,11925 -79544,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccon2)C1,0,0.21621484,13231 -79546,Cn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1,0,0.25003293,11320 -79560,COc1ccc(CC2(CO)CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)cc1,0,0.4642122,4279 -79590,CCN(CC)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.15640205,17332 -79609,COc1ccc(CC2(CO)CCN(Cc3cccc4nccnc34)CC2)cc1,0,0.39800388,5733 -79610,OCCC1CN(C2CCN(c3ccccc3)CC2)CCN1Cc1ccc(F)c(F)c1,0,0.33687997,7614 -79622,COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.34005564,7500 -79623,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1,0,0.0552903,23225 -79629,COc1cccc(C(=O)C2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1,0,0.18239458,15464 -79631,COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)cc1,0,0.16503845,16702 -79690,COc1ccc(C(=O)C2CCCN(C(=O)CCc3ccccn3)C2)c(C)c1,0,0.08837273,21939 -79709,COc1ccc(CN2CCN(Cc3csc(C(C)=O)c3)CC2CCO)c(C)c1C,0,0.54260266,2924 -79725,Cc1nn(C)cc1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.280043,9802 -79768,CN(Cc1ccccn1)Cc1nc(Cc2ccccc2Cl)no1,0,0.17357011,16085 -79799,COc1ccc(CC2(CO)CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.29004854,9376 -79803,CC(C)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1CCO,0,0.44399467,4677 -79823,O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2Cl)on1,0,0.4687337,4174 -79839,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)cc(OC)c1,0,0.19911705,14311 -79875,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2cccc(C)n2)c1OC,0,0.06539538,22972 -79903,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(C(C)(C)C)cc2)C1,0,0.3522581,7090 -79909,CC(C)CCNC(=O)CCc1nnc(COc2ccccc2)o1,0,0.117134355,20131 -79911,CSc1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1,0,0.52344316,3225 -79919,CC(C)CCN1CCN(Cc2c(F)cccc2Cl)CC1CCO,0,0.25486898,11054 -79927,CCN1CC(CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1=O,0,0.5133396,3355 -79929,CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(C)n1,0,0.31958467,8200 -79932,CC(C)CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1CCO,0,0.4477706,4606 -79958,COc1cccc(CN2CCNC(=O)C2CC(=O)N(Cc2cnn(C)c2)C(C)C)c1,0,0.05560597,23221 -79973,COc1cccc(/C=N/Nc2cc(C)nc(-c3ccccc3O)n2)c1O,0,0.8375741,237 -79983,CC(C)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.2167549,13199 -79989,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.19315653,14707 -79993,COc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O,0,0.2430022,11722 -80025,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.19700865,14441 -80034,CC1(C)CC2(CC(c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1,0,0.5783072,2436 -80039,C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,0,0.71998584,940 -80112,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1,0,0.2002652,14216 -80113,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.41683245,5269 -80119,COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.1503785,17738 -80157,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.6411857,1623 -80159,Cc1cc(C)c(S(=O)(=O)Nn2cnnc2)c(C)c1,0,0.16102417,17003 -80213,C=CCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.3933611,5857 -80214,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,0,0.3234948,8049 -80229,CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCc1ccco1,0,0.4556619,4447 -80231,C=CCc1c(NCCO)nc(C)[nH]c1=O,0,0.16819946,16483 -80257,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.24448355,11637 -80287,CN(Cc1ccccc1)c1ncnc(N)c1[N+](=O)[O-],0,0.27410895,10095 -80292,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.23217328,12334 -80309,Cc1ccn2cc(-c3ccc(Br)cc3)nc2c1,0,0.6131361,1935 -80319,CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC,0,0.67503273,1322 -80326,Cc1ccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1,0,0.11457843,20306 -80344,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.124465406,19605 -80373,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.3755894,6377 -80408,CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O,0,0.18976863,14959 -80409,O=S1(=O)NC(=NCCOCCO)c2ccccc21,0,0.24428335,11647 -80437,O=C(Cc1ccccc1)Nc1ccc(F)cc1,0,0.2605066,10797 -80441,COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.36079347,6822 -80445,Cc1cc(C)nc(SCC(=O)NN)n1,0,0.2731495,10154 -80446,COC(=O)c1ccccc1NC(=O)C/C(C)=N/NC(=O)CC#N,0,0.11556239,20241 -80461,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCC2,0,0.45305178,4502 -80475,Cc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.5975707,2170 -80488,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(N)=S,0,0.30028972,8973 -80509,Cc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.4202932,5193 -80513,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C1,0,0.20421611,13980 -80515,Cn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.27957347,9823 -80533,Cc1cc(Cl)ccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.24147326,11804 -80534,CCc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.16038874,17052 -80550,CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.26807058,10391 -80564,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)s1,0,0.24472131,11627 -80609,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.116377555,20188 -80632,O=C(c1c[nH]c2ccccc2c1=O)N1CCCCCC1,0,0.13450865,18834 -80635,CCC(C)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.1370585,18678 -80654,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.15666522,17315 -80655,Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)c(C)c1,0,0.19453499,14622 -80671,O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F,0,0.076871425,22517 -80679,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Cl)cc2Cl)n1,0,0.33409396,7698 -80689,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1O,0,0.7706508,583 -80709,COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1,0,0.37711436,6324 -80710,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1,0,0.1320817,19011 -80720,CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N,0,0.5348876,3037 -80728,C=CCc1c(C)[nH]c(=O)[nH]c1=O,0,0.120499484,19895 -80729,CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(OC)cc1,0,0.35239452,7084 -80734,Cn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.38123825,6200 -80735,Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1,0,0.5808111,2412 -80744,Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1,0,0.17151262,16265 -80765,CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC(C)(C)OC2,0,0.24220955,11766 -80769,CC(C)C(NC(=O)c1cccnc1)C(=O)O,0,0.10400101,21007 -80773,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1,0,0.27370423,10116 -80784,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,0,0.21319254,13389 -80807,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1OC,0,0.19164787,14820 -80814,CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.48937672,3769 -80836,COc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.4539078,4482 -80849,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.07193986,22725 -80852,Cc1cc(C)nc(SCc2nnc(SCC(=O)O)n2-c2ccccc2)n1,0,0.16229242,16889 -80873,Cc1ccccc1N1CC(C(=O)O)CC1=O,0,0.13234499,18994 -80894,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)cc2)cc1,0,0.11883284,20014 -80900,CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.30983406,8596 -80907,Cc1cccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1,0,0.5799276,2420 -80909,CCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.26872408,10357 -80912,CCC(CC)c1nc2ccccc2c(=O)[nH]1,0,0.26420856,10592 -80915,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.46426535,4275 -80946,CC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1,0,0.2155665,13264 -80951,COC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC,0,0.13665631,18703 -80954,COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2ccc(O)c(OC)c2)cc1,0,0.5121404,3381 -80968,O=C(O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.07411187,22626 -80974,Cc1ccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C,0,0.59778076,2164 -81041,O=S(=O)(Nc1ccc(Cl)cn1)c1ccccc1,0,0.34351134,7377 -81056,O=C(O)CCn1c(-c2ccccc2)cc2ccccc21,0,0.32480803,8009 -81065,CCOCCCNC(=O)c1c[nH]c2cc(OC)ccc2c1=O,0,0.20079835,14185 -81074,CCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.47530788,4048 -81109,CCCCn1c(=N)n(CC(=O)O)c2ccccc21,0,0.18671049,15165 -81115,CCOC(=O)Cc1c(C)nc(N)[nH]c1=O,0,0.1117734,20505 -81117,CCOc1ccc(S(=O)(=O)NCCCl)cc1,0,0.29829746,9048 -81147,CCN(CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.11226803,20472 -81180,COC(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.7134848,996 -81185,O=[N+]([O-])c1cccc(/C=C/c2ccncc2)c1,0,0.6076924,2027 -81188,Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1,0,0.7165875,965 -81206,COc1ccc(CN=C(N)N=C(N)N)cc1Cl,0,0.2341224,12217 -81207,Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1,0,0.18085566,15564 -81208,C=CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O,0,0.5404746,2948 -81218,Cc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1,0,0.69621736,1128 -81234,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1,0,0.17325093,16109 -81237,CCOC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.34787664,7224 -81243,Cc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.18854003,15047 -81275,O=C(NCC1CCCO1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.11551317,20246 -81338,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.21238424,13433 -81354,CC(C)(C)c1cnnn1-c1cccc([N+](=O)[O-])c1,0,0.26563135,10521 -81356,CC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)c1C#N,0,0.5947526,2208 -81366,Cc1ccc2nsnc2c1S(=O)(=O)N1CCCC1C(=O)O,0,0.15067618,17716 -81396,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.52626985,3175 -81397,CCCCc1ccc(/C=C(\C#N)C(N)=S)s1,0,0.4706235,4136 -81405,Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,0,0.2515844,11238 -81414,C=C(Br)Cn1cnc2ccccc21,0,0.22254919,12890 -81419,Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.34903118,7187 -81432,COCCNC(=O)/C(C#N)=C/c1cc(C(C)C)c(OC)cc1C,0,0.6209258,1861 -81437,COc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1,1,0.8912763,74 -81438,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1,0,0.44896042,4576 -81448,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.13259302,18969 -81453,N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCOCC1,0,0.30885637,8644 -81458,COc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1,0,0.33488968,7674 -81461,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)NC(C)=C2C#N)cc1,0,0.31547803,8362 -81465,Cc1sc2ncn(Cc3ccccc3F)c(=O)c2c1C,0,0.47649378,4032 -81491,CC(C)c1ccc(/C=N/NC(=O)CC(=O)NCc2ccccc2)cc1,0,0.33413064,7696 -81492,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1cccs1,0,0.2883464,9448 -81516,NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.17138958,16275 -81517,COc1ccc(CSc2nnc(NC(C)=O)s2)cc1[N+](=O)[O-],0,0.2610594,10770 -81521,COC(=O)Nc1nc2ccc(Br)cc2s1,0,0.37606376,6366 -81541,O=c1cc(N2CCCCC2)c2ccccc2o1,0,0.37969884,6237 -81542,CCCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,0,0.25989306,10836 -81559,CC(C)Nc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.4308598,4955 -81617,CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.3755899,6376 -81620,CC(C)CN1CC(C(=O)O)CC1=O,0,0.11043834,20592 -81627,COC(=O)c1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,0,0.31618342,8339 -81647,CC1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1,0,0.2611296,10762 -81658,COc1ccccc1N1CCN(C(=O)CCC(=O)O)CC1,0,0.090511285,21824 -81659,O=c1ccn(-c2ccccc2)[nH]1,0,0.1943906,14631 -81660,CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.09477021,21584 -81671,CCNC(=S)N1CCc2ccccc2C1,0,0.14670895,17986 -81694,CCCCCN1N=C(C)CC1=O,0,0.13913102,18515 -81743,Cc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1,0,0.29168025,9315 -81748,O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1O,0,0.35933292,6870 -81755,O=S(=O)(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)c2ccccc2)c1,0,0.46748486,4196 -81760,Cc1occc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.21639208,13223 -81778,CCN(CC)C(=O)CSc1nc(C)cc(C)n1,0,0.10460048,20965 -81779,O=C(/C=C/c1ccccc1)NCc1cccnc1,0,0.10692448,20830 -81785,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccccc1,0,0.41986185,5206 -81790,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)cc1,0,0.27803177,9901 -81815,CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1,0,0.23538734,12154 -81822,O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1,0,0.4786379,3994 -81849,S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1,0,0.28176525,9727 -81852,COc1ccccc1Nc1nc(-c2ccccc2O)nc2ccccc12,0,0.8766881,112 -81880,CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1,0,0.2687819,10354 -81899,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C/c3cccs3)NC2=O)c1,0,0.38990825,5950 -81903,CCCOCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.20437202,13968 -81904,O=C(Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1F,0,0.42732802,5025 -81906,COc1ccc(CCN2C(=O)CC(Cc3cccc(C)c3)C2=O)cc1OC,0,0.20289159,14071 -81920,CC[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1,0,0.73313034,828 -81925,CC(C)=N/N=C(\N)N[N+](=O)[O-],0,0.19504176,14588 -81938,Fc1ccc(C2=CSC3=NCCN23)cc1,0,0.30858913,8657 -81946,Cc1c(Cl)cccc1NC(=O)Nc1ccccc1C(N)=O,0,0.26688403,10456 -81949,C=CCO/N=C(/CCC)C1=C(N)CC(C)(C)CC1=O,0,0.14595127,18061 -81959,Cc1cccc(Nc2ncnc3c2cnn3C)c1,0,0.34161258,7449 -81984,Oc1ccccc1CNc1cccc2cccnc12,0,0.56575626,2604 -81990,CCc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1,0,0.5246135,3203 -81995,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1Cl,0,0.06212339,23061 -82025,CC(=O)Nc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.17633797,15902 -82047,CN=C(Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.31498125,8394 -82060,COc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.15219061,17613 -82076,COc1cc([N+](=O)[O-])c2nccnc2c1,0,0.27689683,9946 -82079,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.30821875,8673 -82102,CC(C)CNC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.50017124,3577 -82108,Cc1ccc(OCC(=O)c2ccccc2)c(N2C(=O)CCCC2=O)c1,0,0.15177402,17630 -82158,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.05777112,23174 -82170,Cn1nnc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21,0,0.28505868,9584 -82171,CCOc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,0,0.23040871,12451 -82176,Nc1nc2ccccc2n1C(=O)c1ccccc1,0,0.39072803,5930 -82179,CCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.11245873,20460 -82197,CC(C)OC(=O)c1ccccc1C(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.45540246,4455 -82200,COC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12,0,0.21955143,13064 -82230,CNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1,0,0.12464283,19592 -82245,CC(C)CN1C(=O)c2ccc(C(=O)Nc3c[nH]c(=O)[nH]c3=O)cc2C1=O,0,0.22156756,12941 -82271,CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1,0,0.5613084,2664 -82283,COc1ccc(C=O)cc1Cn1ccnc1,0,0.25392714,11107 -82285,Cc1[nH]nc(N)c1-c1ccccc1,0,0.21355592,13365 -82293,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)O,0,0.13204716,19014 -82294,CCOC(=O)c1sc(N)c(C(=O)OC)c1C,0,0.24475028,11623 -82300,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20439239,13967 -82324,Nc1nnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)s1,0,0.12173536,19816 -82329,CC(O)c1nc2ccccc2n1CCCOc1ccccc1,0,0.37184826,6470 -82346,Cc1ccc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2c1,0,0.5883063,2308 -82356,COc1ccc(-c2noc(=O)n2Cc2cc(C)ccc2C)cc1,1,0.54273164,2919 -82358,CCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC,0,0.27397773,10102 -82369,CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C,0,0.4770655,4025 -82371,Cc1ccc(CC2CC(=O)N(c3nc4ccccc4s3)C2=O)cc1,0,0.35193408,7100 -82379,CCCn1c(C(C)C)n[nH]c1=S,0,0.15500784,17429 -82381,O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1,0,0.4351725,4867 -82384,Cc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-],0,0.13116086,19080 -82386,CCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.37145352,6481 -82394,COc1cccc(Cn2cccc(NC(=O)Nc3ccccc3C)c2=O)c1,0,0.32548523,7985 -82421,O=[N+]([O-])c1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1O,0,0.8184673,322 -82427,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1,0,0.13724796,18661 -82441,C#CCn1c(-c2cccs2)nc2ccccc21,0,0.2795295,9825 -82464,COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.8381202,232 -82470,Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.5133987,3354 -82521,NS(=O)(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.13660048,18705 -82522,CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.16332123,16809 -82525,CSCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.1219986,19791 -82529,N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1ccccn1,0,0.44063917,4741 -82534,Cc1nn(CCN)c(C)c1Cl,0,0.22551583,12722 -82561,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC,0,0.07526905,22584 -82564,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C)n1,0,0.5652969,2615 -82578,CCOC(=O)/C(C#N)=N/Nc1ccccc1C#N,0,0.19342507,14691 -82594,COc1cccc(C(=O)Nc2ccccc2F)c1,0,0.2301558,12466 -82597,COCCCNC(=S)NCCc1ccc(F)cc1,0,0.19548482,14558 -82610,CCn1c(SCc2ccccc2)nnc1-c1cccnc1,0,0.19520596,14574 -82623,Cc1cc(C)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1,0,0.22220692,12907 -82627,O=C(NCc1ccccc1)c1ccc(Cl)nc1,0,0.21650529,13214 -82628,COc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.16262999,16867 -82636,NC(=O)COc1ccc(-n2cnnn2)cc1,0,0.1340143,18868 -82640,COc1cccc(N2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)c1,1,0.45982522,4371 -82646,COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1,0,0.1303402,19162 -82649,O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.46703842,4202 -82656,O=C(Nc1ccccc1O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.121546604,19829 -82668,CCCc1nnc(NC(=O)OCC)s1,0,0.17301483,16138 -82700,O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1F,0,0.30462465,8816 -82708,O=C(O)c1cc(Cl)nc2ccccc12,0,0.17358342,16083 -82710,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.6751369,1320 -82756,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.13742201,18648 -82763,CCn1c(=O)n(CC)c2cc(N)ccc21,0,0.264214,10591 -82788,CCOc1cc(C=O)ccc1OCC(=O)N1CCCC1,0,0.18795365,15075 -82808,c1ccc2c(c1)NCCS2,0,0.28927308,9408 -82809,Cc1cc(N)n(Cc2cccs2)n1,0,0.21355043,13366 -82825,Fc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1,0,0.67710024,1304 -82830,Cc1ccccc1NC(=O)/C=C1\SC(=O)NC1=O,1,0.5432193,2912 -82834,COCc1nnc(NC(C)=O)s1,0,0.17192224,16234 -82842,C=Cn1c(C(=O)O)ccc1-c1ccc(OC)cc1,0,0.24511486,11609 -82872,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1,0,0.13635454,18723 -82882,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(OC)c(OC)c1,0,0.5438294,2900 -82915,CCCN(CCC)C(C)C(=O)NCC1(c2ccccc2)CCCC1,0,0.23287204,12282 -82928,CC(=O)c1c(C)nc2ccc(C)cc2c1-c1ccccc1,0,0.78989446,466 -82933,CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,0,0.13961813,18490 -82942,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Cl,0,0.4515382,4534 -82962,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1,0,0.43428513,4876 -82967,CN(C)c1ccc(-c2nnc(SCC3CCCO3)n2C)cc1,0,0.13382147,18881 -82983,CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21,0,0.6077848,2024 -82991,COCCSc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.14141804,18376 -82996,C=CCC1Cc2c(cccc2[N+](=O)[O-])C(CC=C)N1,0,0.49404165,3685 -83016,Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1F,0,0.5634249,2642 -83023,CCc1ccc(OC)c(-c2csc(N)n2)c1,0,0.40993524,5446 -83026,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1C,0,0.6864136,1218 -83055,CCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1,0,0.3324501,7744 -83061,CCOc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1,0,0.4042246,5567 -83062,O=c1cc(NCCc2ccccc2)c2ccccc2o1,0,0.51364404,3348 -83070,COCC(C)NCc1cccc2ccccc12,0,0.25581768,11016 -83087,COc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1,0,0.5789131,2430 -83156,CCn1nnnc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.19013259,14935 -83163,CC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C(C)C)c1,0,0.07801843,22464 -83177,COc1ccc(Nc2nc(N)nc(CSc3nc(C)cc(C)n3)n2)cc1,0,0.7096962,1030 -83201,O=C(NCc1cccs1)C1CC(c2ccc(Cl)cc2)=NO1,1,0.76929843,590 -83235,Cc1cccc(C)c1OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24702473,11501 -83236,CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)cc2)n1,0,0.09151704,21772 -83238,CCn1c(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.27961046,9821 -83247,CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,0,0.12995909,19187 -83255,COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.21240497,13430 -83258,CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21,0,0.62217736,1838 -83272,CCCN(CCC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.19727641,14418 -83295,CC(C)CNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.25253877,11187 -83298,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccn1,0,0.39107427,5921 -83306,CC(=O)Nc1ccc(N2CC(C)(C)C2=O)cc1,0,0.14143586,18375 -83330,CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(N(C)C)n1,0,0.27823716,9893 -83341,Cc1ccc(C)c(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)c1,0,0.24601692,11555 -83349,COc1ccc(N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1,0,0.12722217,19407 -83355,CCCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1,0,0.095202744,21565 -83363,CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1,0,0.5690141,2548 -83381,Cn1c(SCC(N)=O)nnc1-c1cnccn1,0,0.10006366,21254 -83399,CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.7353901,811 -83427,CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(SC)cc2)CC1,0,0.3096882,8607 -83429,O=C(c1ccc(F)cc1)C(C(=O)N1CCCCC1)n1ccccc1=O,0,0.17453106,16027 -83438,Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.28621295,9543 -83456,Cc1nc(Nc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1,1,0.76554054,620 -83471,CC(=O)Nc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.3786386,6275 -83481,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.15958877,17112 -83485,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(C)cc1,0,0.17225656,16205 -83494,Cc1cccc(C)c1N1CCN(C(=O)N2CCOCC2)CC1,0,0.095038205,21571 -83517,CC(C)(C)C(=O)NC(n1cnccc1=O)C(Cl)(Cl)Cl,0,0.2059658,13852 -83522,CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12,0,0.26903892,10345 -83545,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.08259451,22231 -83548,COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)NCCO)cc1,0,0.24398959,11663 -83549,COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1,0,0.2858382,9557 -83561,Fc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.79405063,442 -83563,O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1,0,0.27194187,10214 -83573,O=c1sc2ccccc2n1Cc1ccccc1,0,0.43317136,4903 -83589,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.16318819,16820 -83617,CC(C)(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.23229523,12324 -83627,O=[N+]([O-])c1cccc(CNC2CCCCCC2)c1,0,0.2726185,10184 -83633,O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccn1,0,0.7096226,1032 -83643,CCN(CC)CCn1c(C)nc2ccccc21,0,0.18629862,15201 -83677,S=C(NCCN1CCCCC1)Nc1ccccc1,0,0.2660623,10491 -83682,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,0,0.4181406,5239 -83687,O=C(COc1ccccc1)Nc1ccncc1,0,0.15032241,17743 -83691,O=C(c1ccccc1[N+](=O)[O-])n1cnc2ccccc21,0,0.22953834,12494 -83709,COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.28610954,9546 -83716,COc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.36892,6550 -83721,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C)CC2)cc1,0,0.20991278,13583 -83724,CCOC(=O)Cn1nnnc1CN1CCN(c2ccc(OC)cc2)CC1,0,0.1575311,17249 -83738,O=C(c1ccc(F)cc1)N1CCCC(c2ccccc2)C1,0,0.20010275,14231 -83745,COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1,0,0.3445012,7333 -83747,Cc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.2351637,12169 -83794,CCOc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1,0,0.3192167,8210 -83799,CCCCCC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.17784786,15790 -83805,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1Cl,0,0.31429324,8418 -83822,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,0,0.16611902,16636 -83825,CN(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12,0,0.52364683,3219 -83862,S=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1cccc(Cl)c1,0,0.6700752,1358 -83872,COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1,0,0.13073134,19119 -83897,O=C(NNC(=O)c1cccs1)c1ccco1,0,0.16762732,16524 -83928,CCc1c(C)nc2c(C)cccc2c1SCCC#N,0,0.6709043,1353 -83938,N/C(=N\OC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.31271178,8472 -83954,CCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CC,0,0.25715896,10950 -83971,CCOC(=O)c1nsnc1NCCCl,0,0.35835463,6904 -83982,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.11252594,20455 -83993,NNC(=O)CNc1ccccc1Cl,0,0.2387154,11969 -84025,Cc1ccccc1C(=O)NC(=S)NCc1cccnc1,0,0.17486806,16004 -84040,CC(C)(C)NC(=O)CCCCCCCC(=O)NC(C)(C)C,0,0.1751593,15982 -84043,O=C1C(=O)N(c2ccccc2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.32588714,7969 -84054,OC1CSc2nc3ccccc3n2C1,0,0.23142269,12386 -84070,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(OC)cc1,0,0.51361483,3349 -84104,O=C(NCCOc1ccccc1Cl)c1ncn[nH]1,0,0.13118075,19077 -84110,CCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.119504094,19964 -84150,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1,0,0.19524266,14573 -84160,CN1C2C=C(N(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)CC1CC2,0,0.40502042,5550 -84171,COc1ccc(N2CCN(C(C)C(=O)Nc3nnc(C)s3)CC2)cc1,0,0.055916067,23214 -84173,Cc1cccc(NC(=O)c2ccc3nsnc3c2)c1C,0,0.3431418,7393 -84182,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1,0,0.4434347,4686 -84186,CCC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1,1,0.857922,167 -84188,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(F)cc1,0,0.3387876,7553 -84203,CCOc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1,0,0.6371704,1668 -84204,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.28705102,9509 -84206,O=[N+]([O-])c1ccccc1OCCCNCc1ccccc1,0,0.42020527,5197 -84211,CCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1,0,0.1658064,16652 -84213,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.10986077,20632 -84226,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Cl)cc1Cl,0,0.46632114,4218 -84229,Cc1ccc(CNC(=S)Nc2cc(C(=O)O)ccc2C)cc1,0,0.2220161,12917 -84235,CC1CCN(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.40795082,5482 -84238,COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1,0,0.2525049,11191 -84262,O=C(Cc1ccccc1)NNC(=O)Nc1ccccc1,0,0.23765378,12036 -84274,Nc1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.36811754,6582 -84286,CCOC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.4151877,5307 -84291,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,0,0.105763905,20896 -84299,Cc1cccc(C(=O)NNC(=O)c2ccccc2C)c1,0,0.15026884,17747 -84309,CN(C)CCCCOc1ccc(F)cc1,0,0.22309795,12851 -84312,CCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.21033649,13564 -84328,Cc1c(NC(N)=O)c(=O)n(-c2ccccc2)n1C,0,0.09813356,21387 -84332,COc1ccc(Cl)cc1NC(=O)CSc1nc(C)cc(C)n1,0,0.33281738,7732 -84345,CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.27682686,9949 -84371,CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1,0,0.5260063,3178 -84372,Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1,0,0.4078903,5485 -84414,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cnccn1,0,0.4498534,4557 -84417,CN(C)c1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(N(C)C)cc3)n2)cc1,0,0.7451046,744 -84427,CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,0,0.4994585,3592 -84438,Fc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1,0,0.25788474,10917 -84471,C=CCn1c(C(CCCC)CC(O)COCCC)n[nH]c1=S,0,0.16989361,16365 -84474,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.11077088,20571 -84486,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.16371453,16779 -84506,CCCCCCCN1C2=NCCN2c2ccccc21,0,0.5951194,2201 -84513,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.22286718,12868 -84517,CC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1,0,0.3879846,6007 -84525,Cc1cc(N2CCCC(C(=O)Nc3cccc(Cl)c3)C2)n2ncnc2n1,0,0.23810336,12007 -84539,COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccncc1,0,0.53286505,3072 -84590,CN(C)CCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.10337917,21044 -84591,COc1cccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)c1OC,0,0.10394863,21012 -84605,Fc1ccc(-n2nnnc2-c2ccccc2Cl)cc1,0,0.48648235,3827 -84623,CCCCC(=O)N(CCOC)c1nnc(-c2cccnc2)s1,0,0.12503187,19570 -84630,c1ccc(C2=NN(c3ccccc3)CC2)cc1,1,0.34090677,7473 -84645,COc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1,0,0.40003937,5684 -84657,CC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.13554788,18767 -84658,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.20107773,14168 -84667,CC(Oc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.23712578,12058 -84674,Cc1cc(C)cc(OCC(=O)Nc2cc(C)on2)c1,0,0.2193297,13071 -84676,CCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.11643928,20185 -84712,CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N,0,0.08854949,21929 -84714,COc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.13081023,19112 -84738,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.30012622,8982 -84769,CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C,1,0.49073026,3743 -84776,CC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1,0,0.62187403,1843 -84788,CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(N)=O)cc12,0,0.3796115,6240 -84842,COCCNC(=O)CC(=O)N/N=C/c1cccc(C(=O)OC)c1,0,0.11260967,20450 -84874,COC(=O)CCC(=O)NNC(=O)Cc1ccccc1,0,0.109246925,20689 -84876,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1,0,0.11552812,20243 -84881,CCN(CC)c1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1,0,0.5444682,2890 -84883,O=C(Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.44262213,4704 -84913,Cc1cc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)ccc1-n1cnnn1,0,0.34613487,7275 -84946,CN(C)c1ccc(NC(=O)c2cnsn2)cc1,0,0.16256085,16870 -84968,CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1,0,0.616868,1892 -84977,CC(C)CNC(=O)C(=O)NCCCN1CCOCC1,0,0.13467589,18823 -84995,Cc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1,0,0.2640772,10596 -85005,Cn1cc(C=C(C#N)C#N)c2ccccc21,0,0.56770015,2569 -85037,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(C)n2)nc1C,0,0.25510892,11034 -85039,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1ccccc1Cl,0,0.17595531,15923 -85052,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.16107963,16999 -85072,Nc1nc(N)c2c(n1)CCCC2,0,0.2875915,9485 -85073,CC1(C)CC(NC(=O)COc2ccccc2Cl)CC(C)(C)N1,0,0.16394469,16764 -85077,CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.6711009,1351 -85106,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.31125817,8535 -85111,COc1cccc(C(=O)NNC(=O)Cc2cccs2)c1,0,0.067846306,22890 -85113,CCOc1ccc(NC(=O)c2sc(NC(C)=O)c(C(=O)OC)c2C)cc1,0,0.5046392,3501 -85116,C/C(CC(=O)NC(C)C)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.18780404,15090 -85135,O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.08413931,22158 -85161,Cc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.3271883,7918 -85175,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2)c(C)c1,0,0.07222111,22711 -85185,CCCCC(CCCCl)C(=O)Nc1ccccc1,0,0.39807993,5731 -85218,CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,0,0.13694824,18683 -85221,COc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.58667266,2334 -85227,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C)c1C,0,0.28792533,9469 -85235,COc1ccc(-c2ccc(CO)o2)cc1N,0,0.5113798,3399 -85238,CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)o1,0,0.529998,3119 -85243,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1C,0,0.5154745,3328 -85245,CCN(CC)C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.12037577,19904 -85249,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1,0,0.13505189,18800 -85250,S=C(Nc1ccccc1)Nc1ccc(Cl)cn1,0,0.35649383,6962 -85280,CC(C)CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.23608167,12116 -85301,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.15364593,17524 -85333,CCCOC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.34678796,7256 -85354,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)c(C)c1,0,0.19333094,14697 -85363,CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1,0,0.20756261,13733 -85382,CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)s1,0,0.26574782,10514 -85385,Cc1cc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.19530153,14567 -85425,COc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1,0,0.37482294,6391 -85430,COCCCNC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1,1,0.8044277,394 -85447,CCOCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.17900828,15710 -85464,O=C(Nc1ccccc1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.17907777,15702 -85489,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1NC(C)=O,0,0.24144064,11808 -85514,COc1ccccc1NC(=O)C1(c2ccccc2)CCCC1,0,0.245919,11561 -85517,CCCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccccn1,0,0.08019679,22347 -85525,O=C(NCCO)C(O)C(O)C(=O)NCCO,0,0.14583272,18070 -85527,COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1,0,0.48185146,3927 -85530,O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1,0,0.43988574,4759 -85535,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC(C)C,0,0.14300978,18273 -85548,COc1ccccc1C1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O,0,0.37409028,6413 -85572,O=C(Cc1ccc(Cl)cc1)Nc1ncccn1,0,0.1885955,15042 -85573,CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.17409131,16055 -85589,O=C(c1cccc(Cl)c1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.4045064,5561 -85595,Cc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.27653667,9970 -85623,CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1,0,0.25920352,10859 -85628,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.16167776,16941 -85633,O=C(CC1SCCNC1=O)Nc1ccc(Cl)c(Cl)c1,0,0.19126354,14848 -85642,COc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1,0,0.15985322,17087 -85644,CCOc1nc(Nc2ccc(OC)cc2)nc(N2CCOCC2)n1,0,0.4037096,5581 -85645,N=C1SCC(=O)N1c1ncc(Cc2cccc(Cl)c2)s1,1,0.6135374,1930 -85655,O=C(Nc1cccc2ccccc12)NC1CCS(=O)(=O)C1,0,0.11111245,20552 -85674,COc1ccc(OCCn2c(=O)sc3ccccc32)cc1,0,0.5081706,3443 -85681,CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1,0,0.20612209,13837 -85685,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2F)c1,0,0.18222842,15474 -85705,COCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.08930671,21884 -85715,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccco1,0,0.12210364,19780 -85725,C/C(CC(=O)NCc1ccco1)=N\NC(=O)CC#N,0,0.12389852,19639 -85786,COc1c(OC(C)=O)ccc(/C=N\NC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-],0,0.6006965,2127 -85793,COCCN(C(=O)c1ccccc1OC)c1nnc(C)s1,0,0.074440114,22611 -85796,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C(C)(C)CC,0,0.10321201,21052 -85800,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C(C)(C)C,0,0.15446658,17468 -85817,COC(=O)c1cc2c(cc1N)OCCO2,0,0.26211149,10707 -85832,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccc(C)c1,0,0.40960056,5452 -85838,OCCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.314505,8409 -85870,Clc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.52540267,3187 -85899,Fc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5613433,2663 -85955,Cc1c([N+](=O)[O-])cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.23079419,12429 -85956,CCN1CCN(C(=S)NCCOC)CC1,0,0.16952628,16389 -85979,CCOC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.23433793,12209 -86009,COCCNC(=S)N1CCC(c2nc(-c3ccc(N(C)C)cc3)no2)CC1,0,0.1794884,15675 -86043,O=C(NCCN1CCOCC1)Nc1ccc(F)cc1,0,0.10045724,21224 -86071,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1,0,0.24292144,11727 -86119,CC(C)(C)Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.15159388,17647 -86133,Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C)CC2)cc1,0,0.15667802,17313 -86134,Fc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.44883013,4578 -86141,Cc1cccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c1C,0,0.34505576,7314 -86144,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC,0,0.2443167,11645 -86146,CN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,0,0.24806859,11438 -86151,CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N,0,0.08882759,21909 -86189,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3cc(C)cc(C)c3)N2C=C1,0,0.16762576,16526 -86194,COc1cc(/C=N/NC(=O)c2cc(C)oc2C)cc(OC)c1OC,0,0.6033633,2100 -86201,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1)c1ccccc1F,0,0.095844805,21527 -86203,CC(=O)NC1C(Oc2ccccc2C)OC(CO)C(O)C1O,0,0.1938987,14659 -86207,CCOCCCNC(=S)N1CCN(CC)CC1,0,0.18223672,15473 -86288,Cc1cc(NCCc2ccccc2F)n2ncnc2n1,0,0.13857225,18558 -86319,Cc1cc(NC(=O)CN2CCCCC2)no1,0,0.1460608,18045 -86325,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.20262581,14085 -86333,COc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1,0,0.09270599,21716 -86342,CN(C)CCCCCN(C)Cc1cc2ccccc2o1,0,0.46901006,4166 -86359,CC(Oc1ccccc1)C(=O)Nc1nnc(C2CCCCC2)s1,0,0.17935896,15682 -86404,CCOc1ccc(NC(=O)CN2CCC(n3cnc4cc(F)ccc43)CC2)cc1,0,0.36712292,6611 -86416,CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.6711009,1352 -86436,CCN1CCN(C(=O)N2CCOCC2)CC1,0,0.06393028,23003 -86484,CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1,0,0.35043418,7145 -86514,COC(=O)CN1C(=O)N/C(=C/c2ccccc2OC)C1=O,0,0.44980294,4559 -86529,C#CC[N+](C)(C)CC#Cc1ccc(C)cc1,0,0.35835826,6903 -86533,CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1,0,0.3253107,7990 -86536,C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.14677502,17980 -86550,COc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1OC,0,0.19188535,14801 -86602,Cc1cc(C)c2c(CC(=O)NC(C)C)coc2c1,0,0.24842757,11417 -86669,Cc1ccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)cc1Cl,0,0.41314206,5358 -86670,Cc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C,0,0.27661812,9962 -86674,O=C(OCc1nc2ccccc2s1)c1ccco1,0,0.3091214,8633 -86682,COc1ccc(CCCc2n[nH]c(=S)o2)cc1,0,0.20818861,13693 -86698,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,0,0.39255333,5879 -86709,Cc1ccc(OCCCCn2c(CO)nc3ccccc32)cc1,0,0.46802905,4183 -86724,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.13136591,19068 -86731,COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1,0,0.62019664,1868 -86733,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)c1,0,0.2121267,13457 -86734,Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-],0,0.14729156,17938 -86738,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1cccc(F)c1,0,0.21809892,13120 -86744,CC(C)(C)n1cnc2cc(NCc3cccs3)ccc21,0,0.46802062,4184 -86755,CC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O,0,0.16222323,16897 -86775,CCNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N(C)C)n1,0,0.4718829,4100 -86779,COc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C,0,0.37707013,6327 -86868,CC1(C)C2([N+](=O)[O-])CN3CN(C2)CC1([N+](=O)[O-])C3,0,0.26592022,10502 -86881,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,1,0.3049414,8804 -86895,CC(C)OC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.10985611,20635 -86908,CC(=O)c1cnc2cc(-c3cccc(Br)c3)nn2c1C,0,0.5145094,3337 -86928,CCc1nnc(NC(=O)c2ccc(-c3ccccc3F)o2)s1,0,0.42293143,5127 -86936,C=CCn1cc(F)c(=O)n(CC=C)c1=O,0,0.2608359,10781 -86942,CC(=O)CC1=NC(C)(C)Cc2ccccc21,0,0.22306374,12855 -86967,Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl,0,0.29682574,9103 -87004,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccccc1)CCCC4,0,0.49511123,3665 -87037,Cc1ccc2[nH]c(C)cc(=S)c2c1,1,0.33138394,7771 -87043,COc1ccc(Nc2cc(C)c3ccccc3n2)cc1,0,0.6531139,1520 -87051,O=C(COc1ccc(Cl)cc1Cl)Nc1cccnc1,0,0.23344737,12248 -87064,C=COCCNC(=S)N1CCOCCOCCN(C(=S)NCCOC=C)CCOCCOCC1,0,0.21643452,13220 -87068,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)n1,0,0.19860439,14344 -87092,CC1CCCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)C1,0,0.04228183,23438 -87116,O=C(CCc1ccccc1)NNC(=O)c1cccc(F)c1,0,0.09113095,21798 -87123,CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.17503278,15990 -87129,Cc1ccc2cc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c(=O)[nH]c2c1,0,0.47865418,3993 -87141,CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1,0,0.47093442,4127 -87168,COc1cc(OC)c(CNC2CCCCCC2)cc1Br,0,0.42494053,5084 -87177,CCCCC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.3981823,5729 -87198,CCCn1cc(C(=O)O)cn1,0,0.087786816,21970 -87208,Cc1cccc(CC2SC(N)=NC2=O)c1,0,0.2605117,10795 -87219,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2O)cc1,1,0.45972925,4375 -87224,N#CCc1nc(-c2cc3ccccc3oc2=O)cs1,0,0.49282163,3709 -87231,C=CCNc1c2c(nc3nnnn13)CCCC2,0,0.22681648,12636 -87234,CC(C)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.6335227,1714 -87246,COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.29483998,9170 -87250,O=C(O)c1cccnc1Nc1ccc(Cl)cc1,0,0.1784571,15749 -87280,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)C)c1,0,0.13489278,18808 -87284,Clc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.6675316,1385 -87288,S=C(NCC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.12347019,19679 -87292,CC(=O)NC(Cc1ccccc1)C(C)=O,0,0.15133932,17668 -87301,CCOc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br,0,0.28380302,9637 -87332,CCOC(=O)Cc1csc(NC(=O)COc2cccc(C)c2)n1,0,0.10109796,21180 -87342,COC(=O)CNC(=O)c1cccc(Cl)c1,0,0.086871505,22018 -87397,CCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.42026535,5195 -87410,CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.12546605,19529 -87411,Cn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06380574,23008 -87423,Cc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.43770128,4807 -87427,CCN(CC)Cc1c(NC(=O)c2ccccc2)sc(C)c1C,0,0.5590692,2699 -87450,Cc1ccccc1/C=C/c1cc[n+](C)cc1,0,0.59372,2225 -87466,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.27946928,9827 -87478,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3n2)cc1,0,0.5117187,3393 -87479,O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.25940377,10849 -87496,COc1cc(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1N,0,0.17169602,16256 -87511,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.7400384,783 -87528,Cc1csc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.4711634,4122 -87579,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccncc1,0,0.22407153,12798 -87587,CSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.538522,2978 -87627,COc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.090336464,21836 -87633,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1,0,0.18014169,15620 -87661,COc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1,0,0.093985446,21636 -87686,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1,0,0.2291751,12515 -87689,COCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.109608576,20664 -87692,O=C(/C(=N\O)n1cncn1)c1ccc(Cl)cc1Cl,0,0.25229645,11198 -87713,CC(C)CNC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.08963665,21870 -87730,CCN(CC)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.50621355,3474 -87748,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)c1,0,0.08311796,22205 -87751,CCCCCCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,0,0.83467025,247 -87761,NC12CC3CC(C1)CC(CC(=O)O)(C3)C2,0,0.17170377,16255 -87772,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.26679966,10460 -87784,COC(=O)c1sc(NC(=O)COc2ccccc2C)nc1C,0,0.3100392,8587 -87809,O=C(c1ccc(Br)cc1)N(c1ccccn1)C1CCCCC1,0,0.3166246,8316 -87823,CCOC(=O)c1sc(NC(=O)c2ccccc2OCC)nc1C,0,0.44430575,4673 -87833,Cc1ccc(C)c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.689704,1185 -87847,O=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.2694375,10328 -87855,COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1,0,0.57193196,2514 -87883,O=c1c2ccccc2nc2ccccn12,0,0.36486575,6678 -87901,CN1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1,0,0.36600712,6645 -87903,CCOC(=O)c1ccc(-n2c(CN(CC)CC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.32237354,8093 -87909,Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.09571707,21542 -87926,CN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.3648394,6679 -87957,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1C,0,0.27570403,10013 -87966,Cc1c(Cl)cccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.18830398,15055 -87971,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.101138555,21178 -87974,C=CC(c1ccccc1)C(C(=O)c1ccccc1)N(C)C,0,0.4196978,5213 -88001,CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.1415424,18364 -88010,Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)ccc1Br,0,0.27058762,10272 -88067,Cc1ccc(-c2cc(C(F)F)nc(S(C)(=O)=O)n2)cc1,1,0.38125017,6199 -88087,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.22232631,12901 -88100,Cc1nn(CCCC(=O)Nc2c(F)cc(F)cc2Br)c(C)c1[N+](=O)[O-],0,0.2601064,10814 -88119,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.1692956,16410 -88131,Cc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CCC3)cc1,0,0.6460134,1583 -88141,CSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O,0,0.28291985,9671 -88186,Cc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.37424374,6408 -88198,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)cc1,0,0.16088344,17015 -88224,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.17253985,16173 -88248,CCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.31868777,8235 -88281,CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1,0,0.37783408,6307 -88298,CN(C)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1,0,0.48359627,3884 -88313,CCOC(=O)c1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.1916466,14821 -88321,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1C,0,0.21258385,13416 -88329,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.1308103,19111 -88341,CCOC(=O)C1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1,0,0.20612216,13836 -88348,CC/C(=N/O)C(=O)c1ccc(Br)cc1,0,0.41034868,5437 -88352,CCNc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.5888775,2295 -88362,COCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.34882814,7195 -88384,COc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2ccco2)c1,0,0.183842,15366 -88401,O=C(CCOc1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.18269837,15435 -88414,Cc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.24820158,11426 -88440,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1Cl,0,0.25915405,10862 -88453,CN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1Cl,0,0.46917576,4161 -88467,Cc1nn(CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1[N+](=O)[O-],0,0.1655865,16668 -88480,O=C(Nc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25025854,11309 -88518,Nc1cc(-c2ccccc2)nn1Cc1ccccc1,0,0.43502343,4870 -88519,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.41520658,5304 -88524,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1Cl)C2,0,0.24704352,11500 -88537,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1,0,0.07306125,22673 -88559,COc1ccccc1CC(=O)Nc1cccc(F)c1,0,0.24797525,11441 -88569,CN(CCO)c1cc(N(C)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2504511,11298 -88577,CC(C)(C)OC(=O)N/N=C\c1ccc[nH]1,0,0.26125485,10752 -88578,O=[N+]([O-])c1cccc(-c2noc(COc3ccccc3)n2)c1,0,0.2756545,10015 -88591,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1,0,0.2730624,10158 -88603,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.121529676,19832 -88654,Cc1cc(CNC(=O)COc2ccc(C)c(C)c2)c2ccccc2n1,0,0.6448384,1593 -88659,CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C,0,0.33302858,7726 -88709,C/C(=N/NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1,0,0.17833143,15759 -88736,COc1ccc(C=Nc2cccc3ncccc23)cc1,0,0.6261324,1794 -88737,COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24400775,11662 -88748,Cc1cccn2c(=O)c(/C=N/O)c(N3CCOCC3)nc12,0,0.41671863,5273 -88787,O=S(=O)(NCc1ccccc1Cl)c1cccs1,0,0.27033812,10282 -88796,Cc1cc2nc[nH]c2cc1[N+](=O)[O-],0,0.2735769,10123 -88847,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N,0,0.6436527,1603 -88874,CN1CCN(NC(=S)Nc2ccccc2)CC1,0,0.20311683,14056 -88885,Cc1cc(N/N=C/c2ccccc2F)c2ccccc2n1,0,0.7559734,677 -88908,Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1,0,0.32611236,7959 -88918,CSc1nsc(N/N=C/c2ccccc2)c1C#N,0,0.62098646,1858 -88928,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F,0,0.11619526,20202 -88949,CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.25030842,11308 -88955,[O-]/[N+](=C\c1cccc(Br)c1)c1ccccc1,0,0.63769925,1661 -88959,Cc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2,0,0.5456344,2871 -88963,CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.22379056,12807 -88968,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1F,0,0.5042362,3509 -88974,O=c1c([N+](=O)[O-])cccn1Cc1ccc(F)cc1Cl,0,0.37250367,6450 -88985,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccccc3C)oc12,0,0.56372166,2637 -89003,O=c1c([N+](=O)[O-])cccn1Cc1ccccc1Cl,0,0.29646796,9117 -89007,CC(=O)c1cccc(NC(=O)CO/N=C2/CCCc3nonc32)c1,0,0.17426234,16043 -89017,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S,0,0.22278677,12872 -89018,COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1,0,0.13533807,18781 -89019,COC(=O)c1ccc(N2C(=O)C3CC=CC(C)C3C2=O)cc1,0,0.12528437,19548 -89029,CCCCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7279141,875 -89039,COc1ccc(CNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1,0,0.2530484,11150 -89060,C#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O,0,0.28249055,9693 -89076,CCOC(=O)Cn1nnc(-c2cc(OC)c(OC)c(OC)c2)n1,0,0.13691716,18687 -89083,Cc1cccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.16848879,16456 -89087,CCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(OC)cc12,0,0.42134237,5168 -89104,COCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.16639712,16613 -89113,Cc1cc(CNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c2ccccc2n1,0,0.33259812,7740 -89114,O=C(NCCO)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.5677272,2568 -89125,CCOCCCN1C(=O)CN(C2CCC(C)CC2)C(=O)C1c1ccc(C)cc1,0,0.18857576,15044 -89142,Cc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1C,0,0.33285847,7731 -89156,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(N)c1-c1ccccc1,0,0.52594393,3180 -89159,CCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccccc12,0,0.39441395,5836 -89167,COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.22558632,12716 -89171,COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.18751496,15104 -89205,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1,0,0.2291704,12516 -89254,CCOc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.15416604,17485 -89257,CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1,0,0.53644454,3005 -89258,Cc1nnc(C)n1/N=C/c1cccc([N+](=O)[O-])c1,0,0.31130928,8531 -89269,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.26159987,10735 -89278,COc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1,0,0.06800059,22884 -89305,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.0971168,21451 -89310,CC(=O)Nc1cccc(C(=O)N/N=C/c2cccnc2)c1,0,0.19230482,14774 -89318,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.27194598,10213 -89346,Cc1cc(C(=O)Nn2c(C)nc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.28324068,9658 -89352,Cc1ccc(CN2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.50395083,3516 -89374,Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1,0,0.21919857,13080 -89386,COC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.4810222,3943 -89410,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1F,0,0.2529288,11156 -89411,CCCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.3157971,8356 -89414,Cc1nn(C)c(C)c1CNC(=O)Nc1ccc(Cl)cc1,0,0.25265798,11181 -89453,Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1,0,0.7871263,484 -89480,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.20520248,13907 -89532,CCOC(=O)CCc1c(C)n[nH]c1C,0,0.18682747,15156 -89543,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1,0,0.4403813,4748 -89551,CCCc1noc(-c2cccc([N+](=O)[O-])c2)n1,0,0.25305337,11149 -89558,COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.23052658,12441 -89580,Clc1cccc(C2NCc3ccccc3-n3cccc32)c1,0,0.7589894,662 -89590,COC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.19900855,14320 -89592,COc1ccc(OC)c(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.18349023,15386 -89611,COCc1cc(C)nc2sc(C(=O)NCCO)c(-n3cccc3)c12,0,0.5319383,3093 -89635,Cc1ccc(CSCC(=O)NCc2cccs2)cc1,0,0.17195469,16231 -89647,CCCCN(C)CCn1c(=S)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.35890815,6880 -89695,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1,0,0.36712256,6612 -89699,CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.21132252,13502 -89711,COCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.19048187,14907 -89714,CCCCC(CC)CNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.16067402,17032 -89716,CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,0,0.4435233,4684 -89765,Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)C(C)(C)C)c2=O)cc1,0,0.2536313,11122 -89766,O=C(CSCc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.30547518,8781 -89791,Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.24981494,11333 -89805,O=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3Cl)o2)cc1,0,0.27576616,10005 -89823,Cn1c(=O)cc(SCC(=O)NCc2ccc(F)cc2)c2ccccc21,1,0.31021878,8579 -89833,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc(F)cc2)o1,0,0.2583217,10898 -89838,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc(F)cc1,0,0.1508648,17705 -89854,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1,0,0.48084295,3951 -89913,COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c1,0,0.19544075,14560 -89932,Clc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.8703489,132 -89933,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCC1CCCO1,0,0.058495887,23158 -89951,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCc1cccs1,0,0.20976327,13591 -89968,COc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N,0,0.27539936,10026 -89972,Cc1nccn1CCC(=O)Nc1ccc(Cl)cc1,0,0.17826474,15762 -90024,Cc1cc(C)cc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)c1,0,0.25804627,10908 -90030,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.25992444,10834 -90038,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc(OC)c1OC,0,0.3503237,7151 -90040,COc1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1,0,0.12927437,19233 -90085,CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.18111403,15545 -90092,O=C(O)/C=C/C(=O)NC1CC1,0,0.19969825,14258 -90097,COC(=O)c1sccc1NC(=S)Nc1cc(C)ccc1OC,0,0.33888766,7549 -90102,COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OC,0,0.12721725,19408 -90105,CCOc1ccccc1NC1=NC2CS(=O)(=O)CC2S1,0,0.15600474,17355 -90118,C[N+](C)(C)CCCNC(=O)c1ccc(/C=N/O)nc1,0,0.17073229,16320 -90122,Cc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1,0,0.5676083,2571 -90126,CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1,0,0.29801714,9055 -90152,NCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,0,0.43036503,4965 -90179,BrC(=C\c1ccccc1)/C=N/n1cnnc1,1,0.55271167,2774 -90182,COCCCN=Cc1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O,0,0.257266,10946 -90186,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CSc2ccccc2)cc1,0,0.23115364,12405 -90187,COc1ccc(C(CC(=O)O)NC(=O)COc2cc(C)ccc2C)cc1OC,0,0.12178863,19809 -90193,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.07934312,22397 -90194,Cc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.14652391,17998 -90202,Nc1ncnc2c1nc(SCCO)n2Cc1ccccc1,0,0.4581198,4409 -90215,NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.30224854,8905 -90232,CCC(C)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.19964285,14263 -90235,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.12535708,19537 -90236,Cc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-],0,0.28728947,9495 -90265,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C,0,0.4369814,4826 -90267,O=C(CCSCCc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.07486623,22594 -90285,O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCC1,0,0.12250658,19755 -90311,CCc1ccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)cc1,0,0.3684826,6570 -90369,CCNC(=S)N1CCN(CC)CC1,0,0.17853469,15744 -90376,CC(NC(=O)C(Cc1ccccc1)n1cccc1)c1ccccc1,0,0.25315598,11141 -90388,Cc1ccccc1NC(=O)c1cc2ccccn2n1,0,0.20688482,13779 -90400,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21,0,0.16168512,16940 -90416,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cccc(Cl)c1,0,0.28945157,9399 -90419,Oc1ccccc1N=Nc1ccccc1O,0,0.42101163,5179 -90433,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.2938066,9223 -90445,Cc1c(NC(=O)CCSCCc2ccccn2)cccc1[N+](=O)[O-],0,0.08011085,22351 -90446,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(C)cc2)cc1OC,0,0.16575715,16656 -90464,COc1ccc(CN2CC(=O)N(c3ccccc3C)C2=S)cc1OC,0,0.28361925,9640 -90467,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.088335134,21943 -90482,CC1=NN(c2ccccc2)C(=O)C1=C(C)C,0,0.25574136,11019 -90494,Cc1cccc(NC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.29658186,9113 -90512,Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.39137992,5911 -90536,CCC(C)(C)c1ccc(OCCCC[n+]2ccc(C)cc2)c(C(C)(C)CC)c1,1,0.5321482,3087 -90541,OCC(O)/C=N/Nc1nc2ccccc2s1,0,0.40190867,5642 -90544,Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1,0,0.3425531,7411 -90559,O=C1CSC(c2ccccc2[N+](=O)[O-])N1CCc1ccccc1,0,0.27513942,10042 -90562,CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)n[nH]c1=S,0,0.16802849,16496 -90569,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.18547301,15254 -90573,Cc1cc(C)nc(SCCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.13178356,19034 -90580,O=C(O)c1ccc(CNCc2ccc(F)cc2)cc1,0,0.34557465,7301 -90581,CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.71880496,948 -90583,O=C(NCCO)Nc1ccc2nsnc2c1,0,0.117709816,20091 -90616,COC(=O)c1cc2occc2n1Cc1cccc(C)c1,0,0.37184852,6469 -90637,COc1ccc2cc(C(N)=O)c(=Nc3ccccc3)oc2c1,0,0.6077041,2026 -90641,O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1,1,0.6623271,1437 -90687,CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.066191904,22943 -90697,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.08769802,21977 -90698,CCc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.11159941,20519 -90725,COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.12901612,19259 -90736,CC(C)CNS(=O)(=O)c1ccc(CC(C)C)cc1,0,0.21915273,13081 -90737,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1Cl,0,0.08354093,22189 -90740,Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1,0,0.21362114,13360 -90743,Cc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c(C)c1,0,0.22792484,12577 -90752,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.43907765,4778 -90753,C=CCN(c1ccccc1)S(=O)(=O)c1cccc2cccnc12,0,0.27455157,10072 -90761,Cc1ccc([N+](=O)[O-])cc1NCC(=O)NN,0,0.15739241,17262 -90773,O=C(NCc1ccc(F)cc1)C(Cc1ccccc1)n1cccc1,0,0.3202138,8174 -90783,COc1cccc(-n2nnc(S(=O)(=O)c3ccc(C)cc3)c2N)c1,0,0.36146086,6781 -90786,CCC(C)NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.2521294,11204 -90802,COCCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.14281318,18285 -90817,CC(C)OC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.13965401,18489 -90830,COc1ccc(Cn2c(CCC(=O)Nc3ccccc3OC)nc3cccnc32)cc1,0,0.64007705,1639 -90832,Cc1ccc(C)c(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1,0,0.42087847,5180 -90855,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1OC,0,0.15936776,17133 -90866,O=C1c2ccccc2NC(c2cccc(O)c2)N1NS(=O)(=O)c1ccccc1,0,0.4321217,4926 -90875,CCOC(=O)C(C)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.22728044,12613 -90885,Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2,0,0.5235119,3221 -90892,CC(C)n1cnc2cc(NCc3ccccc3O)ccc21,0,0.5285261,3140 -90916,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)cc1OC,0,0.2862045,9544 -90935,CCCN(CCC)S(=O)(=O)c1nc2nc(C)cc(C)n2n1,0,0.14192753,18345 -90937,Cc1cccc(OS(=O)(=O)NC(=O)OCC2CCCN3CCCCC23)c1,0,0.16752389,16535 -90991,CC(N=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1,0,0.5400706,2955 -91046,CCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.17271812,16159 -91053,CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.40229848,5630 -91110,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccs1,0,0.12188528,19797 -91118,CN1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc21,0,0.23453102,12201 -91122,COc1ccc(CN2CC(=O)N(c3ccc(C)cc3C)C2=S)cc1OC,0,0.39683187,5766 -91127,O=C(O)CCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.13251954,18976 -91153,O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.16482884,16714 -91174,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C,0,0.12218725,19772 -91177,O=[N+]([O-])c1ccc(N2CCCCC2)s1,0,0.4292082,4985 -91184,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.38448548,6102 -91193,COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1,0,0.29193607,9302 -91197,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC,0,0.043324433,23421 -91202,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.10433623,20979 -91218,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(C)c1,0,0.11664256,20163 -91245,Cc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1Cc1ccccc1,1,0.82496595,294 -91252,O=S(=O)(c1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.29766172,9071 -91254,Cc1ccc(Nc2c(-c3ccco3)nc3nc(C)cc(C)n23)cc1,0,0.7603236,653 -91284,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.08445949,22139 -91287,CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.090392314,21831 -91312,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.06667219,22932 -91331,Fc1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)cc1,1,0.57275724,2509 -91375,CN(C)CCCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCO3,0,0.48711175,3812 -91382,CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1,0,0.5420505,2929 -91387,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.23814037,12005 -91390,CCCCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.048362736,23354 -91409,O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,0,0.30350584,8859 -91417,COc1ccccc1-n1ccnc1SCC(=O)NCc1ccco1,0,0.10404727,20999 -91422,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1,0,0.13451342,18833 -91425,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.13977526,18478 -91441,CCC(C)NC(=O)CCn1c(-c2ccc(F)cc2)cc(C(C)=O)c1C,0,0.10722547,20811 -91473,CCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OCC,0,0.16209354,16903 -91478,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)(C)C)c1C,0,0.2378807,12025 -91483,CC(C)CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.05463509,23244 -91494,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1,0,0.3894898,5960 -91499,CCCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O,0,0.13260344,18966 -91517,Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)ccc3Cl)c2C2CCNCC2)cc1,0,0.7443619,749 -91556,CCCN(CCC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.3442525,7343 -91559,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1O,0,0.7384016,791 -91589,CCOc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,0,0.7332025,827 -91625,Cc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O,0,0.8260316,290 -91631,COc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1,0,0.36471662,6682 -91635,CC1CCC/C(=C\Nc2ccc(C(=O)O)cc2)C1=O,0,0.34496972,7319 -91639,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc(OC)c1,0,0.54933995,2811 -91645,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC,0,0.06412838,23001 -91646,C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.501538,3557 -91659,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)C2SC1,0,0.38019118,6227 -91669,COc1ccc(N(C)C(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c(OC)c1,0,0.75610375,676 -91684,CC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.30220097,8910 -91714,CC(C)CNP(=S)(c1ccccc1)C(C)(C)C,0,0.2841411,9620 -91727,COc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.15406147,17494 -91745,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1O,0,0.5110938,3405 -91746,CCOC(=O)N/N=C/c1ccc(OC)c(O)c1,0,0.2737756,10113 -91760,CCOc1ccccc1NC(=S)N(CCOC)C1CCN(C(C)=O)CC1,0,0.086830534,22021 -91771,O=C(N/N=C\c1ccncc1)c1ccccc1O,0,0.24935804,11366 -91775,CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3,0,0.1776826,15799 -91783,CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.08926406,21887 -91790,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.112659484,20445 -91809,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O,0,0.5686155,2556 -91817,COCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1,0,0.19234994,14769 -91823,C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0,0.27091753,10262 -91827,COCCN(C(=S)Nc1ccc(C)cc1)C(C)c1ccco1,0,0.27337855,10143 -91833,Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C,0,0.7237276,911 -91838,COc1ccc(N2CCC(CNC(=S)Nc3c(C)cccc3C)C2)cc1,0,0.31414476,8422 -91851,COCCN(C(=S)Nc1cccc(Cl)c1C)C(C)c1ccco1,0,0.27839467,9885 -91856,COc1ccc(OC)c(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn23)c1,0,0.8695116,133 -91859,CN1CCC(=NNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1,0,0.1350468,18801 -91877,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC(C)(C)CC)ccc21,0,0.1525096,17594 -91881,COc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O,0,0.3952442,5818 -91888,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br,0,0.0726823,22685 -91923,Oc1ccccc1C=NCCN=Cc1ccccc1O,0,0.72803307,874 -91926,C=CCN=Cc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.42993537,4973 -91979,COC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1,0,0.28419435,9613 -91980,COc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1,1,0.6733503,1339 -91990,CCCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.5139465,3345 -92013,Cc1c(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cccc1[N+](=O)[O-],0,0.33119917,7775 -92073,COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1,0,0.25374833,11117 -92081,CC(C)CC(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.058816507,23151 -92103,COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.7593974,660 -92109,COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O,0,0.5253827,3188 -92113,Cc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.15654776,17321 -92140,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1,0,0.14069031,18429 -92150,CCc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1,0,0.25201854,11208 -92164,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(F)cc2)cc1,0,0.15705694,17288 -92169,CCCOc1ccc(CNCCCOCC)cc1OC,0,0.26784885,10400 -92242,COC(=O)c1c[nH]n2c(=O)c(C(C)C)c(C)nc12,0,0.26988336,10308 -92271,COC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.12591489,19497 -92286,COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(c1=O)SC(C)C2,0,0.24290021,11730 -92290,CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1cccc(C)c1,0,0.7003403,1104 -92295,COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)N1CCOCC1,0,0.064650215,22987 -92299,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2cc(C)cc(C)c2)cc1OC,0,0.57775325,2441 -92300,COC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.11109557,20553 -92307,CCOC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.14431415,18182 -92309,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2,0,0.17668444,15882 -92318,COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(C(=O)O)c1OC,0,0.31062728,8567 -92339,CC(C)CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.3126216,8475 -92392,COc1ccc(N2CCN(C(c3cccs3)C(C)NS(C)(=O)=O)CC2)cc1,0,0.12291058,19729 -92400,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1,0,0.36698145,6615 -92424,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2ccco2)c2ccccc21,0,0.17309706,16125 -92448,CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccc(OC)cc2s1,0,0.39970526,5695 -92457,CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.13301903,18941 -92465,c1ccc(OCc2nnc3n2CCCCC3)cc1,0,0.14472398,18157 -92470,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1[N+](=O)[O-],0,0.2761186,9990 -92493,COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.5370215,2994 -92514,COc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1,0,0.18641025,15190 -92520,COc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1OC,0,0.48670048,3822 -92529,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.16428582,16747 -92550,Cc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12,0,0.22271399,12876 -92551,COc1cccc2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc12,0,0.49313042,3702 -92553,O=C(NCCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12)c1ccccc1,0,0.33955783,7521 -92562,Cc1ccc(C)c(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.37492144,6388 -92612,CC(=O)c1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.18907891,15006 -92622,COc1ccccc1C(=O)N(CCN(C)C)c1nc2cc(C)cc(C)c2s1,0,0.5442795,2897 -92639,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)cc1C,0,0.15053193,17726 -92651,CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1,0,0.43274206,4914 -92663,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.099208154,21316 -92741,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCO2,0,0.15824842,17199 -92748,Brc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.5670281,2581 -92760,Cc1ccc(C(=O)CC(SCC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1,1,0.3233346,8054 -92807,C=CCn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O,0,0.23185931,12357 -92808,O=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1,0,0.25076213,11277 -92809,C=CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O,0,0.20538434,13894 -92823,CCOc1ccc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1,0,0.32329616,8057 -92824,Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)NO)cc1,0,0.12549376,19527 -92834,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20489885,13927 -92837,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.100842215,21202 -92849,Fc1cccc(CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.13646764,18716 -92855,COc1ccc(NCc2nn(CC(=O)c3ccc(Br)cc3)c3[n+]2CCCCC3)cc1,0,0.5199864,3274 -92872,CC(C)N1CSC(=S)N(Cc2ccccc2)C1,0,0.4634876,4289 -92889,Cc1cccc(NC(=O)NC(=O)c2ccccc2)n1,0,0.17939608,15677 -92902,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.23855898,11976 -92909,C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.3442084,7345 -92916,COc1ccc2cc(C(N)=O)c(=Nc3ccc(C)cc3)oc2c1,0,0.6910745,1167 -92972,COc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1,0,0.17589884,15926 -93024,COc1cc(C(=O)Nc2nnc(SC)s2)c([N+](=O)[O-])cc1OC,0,0.41692808,5266 -93027,Cc1cc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)no1,0,0.11377743,20370 -93044,CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.12589201,19498 -93047,CSc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.46101525,4337 -93055,COCCNCC(O)CON=C1c2ccccc2-c2ccccc21,0,0.5228148,3230 -93086,CCOC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.20205562,14117 -93102,Cc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C,0,0.30967525,8609 -93106,N=C1c2ccccc2CN1c1cccc([N+](=O)[O-])c1,0,0.49609986,3645 -93126,CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1,0,0.59818274,2158 -93127,CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3,0,0.2088175,13665 -93129,CN(C)CCCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2c(F)cccc2s1,0,0.13538432,18777 -93173,CCOP(=O)(OCC)c1nc(-c2ccc(F)cc2)oc1NCc1ccccc1,1,0.6328468,1721 -93182,CN(C(=S)NC(=O)Cc1ccccc1)c1ccccc1,0,0.2872044,9499 -93185,CCC(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.21235873,13434 -93189,COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.31385127,8434 -93196,CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1,1,0.7266665,888 -93202,COc1ccc(N2C(=O)CC(NNc3ccccc3)C2=O)cc1,0,0.3134408,8450 -93210,COc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1,0,0.6121598,1945 -93219,COC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(F)cc1,0,0.14264157,18300 -93252,COc1ccc(N2CCN(C(CNC(C)=O)c3ccco3)CC2)cc1,0,0.20756081,13734 -93260,Cc1ccccc1CSc1nnc(C)c(=O)n1N,0,0.14453986,18166 -93264,CCOc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.10539165,20918 -93274,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccccc1,0,0.20591785,13855 -93294,Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)o1,0,0.2923035,9284 -93301,CCN1CCc2c(OCC(=O)N3CCCCC3)cccc2C1=O,0,0.08821877,21949 -93309,O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1F,0,0.24949943,11359 -93313,O=C(Cc1cccs1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.22015047,13018 -93325,CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.1714614,16269 -93369,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.12633461,19469 -93399,CCSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.30221242,8908 -93404,CCN(CC)CCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.15294711,17567 -93407,Cc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.3457353,7294 -93409,CCCNC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.07325747,22662 -93411,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1,0,0.22661561,12648 -93412,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1,0,0.22841677,12553 -93421,O=C(c1cccs1)N1CCN=C1SCc1ccc(F)cc1,0,0.24059977,11865 -93441,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.16382387,16770 -93444,CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1,0,0.21875042,13096 -93452,COc1ccc(OC)c2sc(Cl)nc12,0,0.5827902,2389 -93459,CCOc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.106665984,20844 -93460,COc1ccc(-c2ccc(SCC(=O)c3ccc(F)cc3)nn2)cc1OC,0,0.48988658,3762 -93461,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1,0,0.09649887,21486 -93469,Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.4124746,5378 -93474,CCOc1cccc2sc(Cl)nc12,0,0.4865581,3824 -93482,CCc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.5523625,2779 -93494,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19159347,14826 -93496,O=C(c1cnc2sccn2c1=O)N1CCN(c2ccccc2Cl)CC1,0,0.29656082,9114 -93497,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1C,0,0.12988408,19192 -93522,COc1ccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC,1,0.38327557,6143 -93546,CN1CCN(c2ncnc3nc[nH]c23)CC1,1,0.17206948,16222 -93567,O=C(NNc1nc2c(F)cccc2s1)c1ccc(F)cc1,0,0.7054885,1062 -93588,CCC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.19568767,14542 -93591,CC(NC(=S)Nc1cccc(F)c1)C(c1cccs1)N1CCOCC1,0,0.119494125,19965 -93601,COc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.54455364,2889 -93610,COc1cccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.44527638,4654 -93613,Cc1cc2cc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2n1C,0,0.36298543,6730 -93619,COc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCOCC1,0,0.090832785,21811 -93684,CC(C)(C)c1[nH]ncc1[N+](=O)[O-],0,0.15213645,17616 -93719,CCOC(=O)CSc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1,0,0.20498565,13920 -93723,Cc1ccc(NC(=O)Nc2ccccc2CC[N+](=O)[O-])cc1,0,0.22706206,12622 -93773,CCOC(=O)COc1c(/C=N\OC)cc(Cl)cc1OC,0,0.46670875,4211 -93809,CC(=O)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.15172103,17636 -93815,CNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.17181712,16248 -93824,COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OC,0,0.5984676,2152 -93825,CN1CCc2c(sc(N)c2C(=O)O)C1,0,0.13782983,18616 -93843,Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br,0,0.43755096,4811 -93849,COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3C)cc1,0,0.44914022,4571 -93858,Nc1nc(Cl)cc(NCCc2ccc(O)cc2)n1,0,0.51150125,3396 -93868,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(Br)cc1,0,0.44986764,4556 -93882,CC(=O)c1c(C(=O)O)[nH]c(C(=O)O)c1C,0,0.121807195,19804 -93883,NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.095420584,21551 -93908,CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl,0,0.2224352,12896 -93910,O=C1CS/C(=N/N=C/c2cccs2)N1,0,0.30421472,8832 -93917,Cn1c(C(=O)O)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.27877188,9865 -93921,COC(=O)CSc1ccsc1C(=O)O,0,0.14211255,18332 -93929,Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1,0,0.59807086,2161 -93942,O=C(O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.5427864,2918 -93943,CC(=O)c1ccccc1NS(C)(=O)=O,0,0.17242436,16184 -93956,CC(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1,0,0.1501633,17761 -93984,CS(=O)(=O)c1ccc(SCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1,0,0.17102097,16299 -93994,CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1,0,0.117766716,20085 -94025,O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.6020245,2108 -94031,Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.53437495,3046 -94036,COc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1Br,0,0.24970452,11338 -94042,Cc1ccccc1S(=O)(=O)c1cc(C#N)c(=O)[nH]c1N,0,0.3103959,8573 -94043,CN(NS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5481151,2832 -94044,COc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.099027544,21333 -94050,CC(=O)Nc1ccc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.40241146,5625 -94070,CCOC(=O)n1c(=O)n(C)c2ccc(Cl)cc21,0,0.29271367,9270 -94075,COc1ccccc1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.67444545,1333 -94079,COc1cccc(N=CC2=C(O)CCCC2=O)c1,0,0.5040584,3512 -94080,CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.2657894,10511 -94084,CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,1,0.59650916,2184 -94090,NC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.20165443,14137 -94097,Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.42047027,5187 -94104,COc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.3695503,6533 -94106,OCC(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.20862493,13673 -94110,O=C(N/N=C/c1ccccc1)c1[nH]ncc1Br,0,0.27580777,10004 -94131,COc1ccc(S(=O)CC(=O)Nc2ccc(Cl)cc2Cl)cc1,0,0.34870878,7201 -94141,C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1,0,0.109764375,20648 -94146,Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1,0,0.56570333,2607 -94168,CC(C)N(C(=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C)C,0,0.33260643,7739 -94172,C=CCNC(=S)Nc1ccc2nc(C)oc2c1,0,0.24153107,11800 -94174,O=C(/C=C/Nc1nccs1)C(F)(F)Cl,0,0.5548815,2743 -94182,COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F,0,0.645006,1590 -94190,CCC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.6446623,1596 -94210,C#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.43422416,4877 -94223,CS(=O)(=O)c1cnc(-c2cccnc2)nc1N,0,0.21277967,13409 -94256,Cc1occc(=O)c1OCc1c(F)cccc1Cl,0,0.4741545,4065 -94293,Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.6900903,1180 -94315,CCc1ccc(-c2nc(C)c(CCO)c(=O)[nH]2)cc1,0,0.4260276,5060 -94335,O=C(Nc1nnc(-c2ccncc2)s1)Nc1ccccc1F,0,0.31529406,8371 -94337,Cc1nc2nc[nH]n2c(=O)c1CCOC(=O)c1ccccc1F,0,0.15675226,17309 -94342,Cc1cc(C(=O)NC2CCCCC2)c2cc(F)ccc2n1,0,0.39785737,5739 -94351,CNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.28402072,9627 -94353,Cc1cccc(Nc2nccc(N(C)C)c2C#N)c1,0,0.396201,5785 -94355,NC(=O)NCc1ccccc1F,0,0.132371,18990 -94358,CC(C)(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.18525954,15270 -94380,NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,0,0.6836823,1242 -94382,COc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1,0,0.2420887,11773 -94384,CCCCn1c(=O)c(C(C)=O)c(O)c2ccccc21,0,0.33117414,7777 -94390,COc1cccc(CCNC(=O)c2ccc(C#N)cc2)c1,0,0.13053824,19137 -94400,CN(C)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.31198603,8501 -94405,Cn1c(CN2CCOCC2)nnc1SCc1cccc(F)c1,0,0.102072835,21113 -94413,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(O)c1,0,0.50862414,3436 -94421,COc1ccc(S(=O)CC(=O)Nc2ccccc2Cl)cc1,0,0.18191633,15490 -94426,CCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1,0,0.26754284,10412 -94428,O=C(CN1CCOCC1)NN=C(c1ccccc1)c1ccccc1,0,0.2172946,13170 -94435,Brc1cccc(-c2cnco2)c1,0,0.31114936,8542 -94439,CC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.26460835,10575 -94451,Cc1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.47919595,3980 -94468,NC(=S)NCc1cccnc1,0,0.19023073,14926 -94477,CCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F,0,0.5520975,2781 -94509,Cc1cc2c(ncn2Cc2ccccc2)c(N)c1C,0,0.6635163,1430 -94511,COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1,0,0.6692644,1370 -94521,COc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C,0,0.5222353,3240 -94540,O/N=C1\CCCc2ccccc21,0,0.2858742,9555 -94549,Cc1ccccc1CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.5202058,3269 -94552,O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCCS(=O)(=O)c1ccc(Cl)cc1,0,0.19475274,14603 -94586,CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O,0,0.7649279,629 -94589,Cc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1,0,0.19056422,14898 -94641,CC(=O)Nc1ccccc1OCc1cnc(Cl)s1,0,0.38980913,5954 -94671,COc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1,0,0.498201,3615 -94681,Cc1cc(C)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.22217724,12910 -94697,CC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1,0,0.51950294,3281 -94744,Fc1ccc(-c2nc3c(-c4ccccc4)cnn3cc2CCN2CCOCC2)cc1,0,0.79234385,452 -94756,CC(c1nc2ccccc2c(=O)[nH]1)N1CCOCC1,0,0.18033692,15611 -94764,COc1ccc(NC(=S)NNC(=O)CNc2ccc(Cl)cc2)cc1,0,0.47934318,3976 -94765,Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F,0,0.48070258,3956 -94795,NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1,0,0.42683157,5037 -94799,CNC(=O)Nc1ccc(C(=O)N/N=C\C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)cc1,0,0.55743724,2716 -94806,FC(F)(F)c1ccc2c(c1)NCC1CCCN21,0,0.21249366,13424 -94822,CCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1,0,0.17789079,15785 -94827,O=C(Nc1ccccc1)Nc1ccccc1-n1ccnc1,0,0.24370202,11679 -94840,CO/N=C/C(C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl,0,0.42747635,5024 -94843,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.2858815,9554 -94846,CCC(C)(C)NC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.38715684,6032 -94849,COc1ccc(-c2ccc(C#N)c(OC)n2)cc1,0,0.6048776,2066 -94851,Cc1ccccc1-c1cnn(-c2cccc([N+](=O)[O-])c2)c1N,0,0.58337367,2379 -94853,O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21,0,0.5664378,2594 -94864,Cc1ccc(C)[n+](CC(=O)N2CCCCC2)c1,0,0.32653975,7945 -94871,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Cl,0,0.32861418,7869 -94879,COC(=O)c1ccccc1S(=O)c1snnc1C,0,0.21648414,13216 -94881,Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C,0,0.6973732,1120 -94892,NNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.22508912,12737 -94899,CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.39362746,5851 -94909,CCN(CC)CCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.75560975,680 -94911,COc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,0,0.18573643,15237 -94914,C=CCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O,0,0.261785,10726 -94918,NC(=O)NOCc1ccc(Cl)cc1Cl,0,0.29274338,9269 -94937,COC(=O)c1cc(C(=O)OC)[nH]n1,0,0.16704234,16562 -94987,C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccncc1,0,0.3832974,6141 -94988,COc1ccnc(-n2cccc2/C=N/O)c1C#N,0,0.4849493,3865 -95004,CC(=O)OC(C(=O)N1CCOCC1)c1c(F)cccc1F,0,0.040953267,23456 -95005,O=c1c2ccccc2nnn1CCO,0,0.10747006,20797 -95028,CN(C)/C=C/C(=O)c1cnc2sccn2c1=O,0,0.64535713,1588 -95031,COC(=O)CCCNc1ncccc1[N+](=O)[O-],0,0.19416459,14644 -95033,COC(=O)c1cc(C#N)c(OC)nc1C,0,0.36626568,6634 -95036,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl,0,0.55175793,2786 -95053,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O,0,0.11598861,20212 -95064,CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S,0,0.487775,3800 -95074,COc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.36139557,6787 -95075,COC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.20229389,14099 -95102,COC(=O)C(NC(=O)c1c(C)nn(C)c1Cl)c1ccccc1,0,0.14585601,18067 -95116,Cc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.3143814,8416 -95117,CN(C)C(=O)c1cc(-c2ccccc2)no1,0,0.22838904,12556 -95129,COC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.2174895,13154 -95133,O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1,0,0.41519374,5306 -95138,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCOC)c1,0,0.20074181,14189 -95159,Cc1cc2ncc(S(=O)(=O)C(C)(C)C)c(N)n2n1,0,0.2319568,12348 -95161,CCOc1ccc(CNCCNC(=O)c2nonc2N)cc1,0,0.21130368,13506 -95169,CCOC(=O)CSc1nc2ccsc2c(=O)[nH]1,0,0.18945128,14980 -95177,COc1ccc(C(=O)NNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1,0,0.11056603,20585 -95195,CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12,0,0.6462998,1580 -95208,CC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O,0,0.5193687,3283 -95246,Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,0,0.5161643,3319 -95248,Cc1cccc(SCC(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.23295854,12274 -95249,CCCNC(=S)NNC(=O)c1cccs1,0,0.1958958,14528 -95260,CC(=O)Nc1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.44102556,4735 -95282,CCn1cc(C(=O)N2CCOCC2)c2ccccc21,0,0.10389042,21019 -95302,CC(=O)NNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.45210248,4524 -95330,COC(=O)c1oc(-c2ccccc2)nc1C,0,0.1386693,18545 -95349,Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1,0,0.5111621,3404 -95370,CC(=O)c1csc(-c2ccccc2)n1,0,0.21173708,13481 -95374,c1coc(-c2ccnc(-n3cccc3)n2)c1,0,0.29184443,9306 -95394,COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.5250904,3195 -95416,C=CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.6575317,1474 -95448,O=C1OC(c2ccc(Cl)cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2,0,0.20096752,14176 -95451,COc1ccc(C(c2c(NC(C)=O)sc3c2CCCC3)N2CCN(CCO)CC2)cc1OC,0,0.46936533,4156 -95469,Cc1ccc(S(=O)(=O)CC(O)COc2ccc(C#N)cc2)cc1,0,0.28290886,9672 -95512,COC(=O)CC(NC(=O)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1,0,0.15201655,17622 -95545,Cc1ccc(F)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.17761503,15804 -95555,O=C(Cn1cccn1)c1ccccc1,0,0.27281433,10172 -95567,COC(=O)CNc1nc(Cl)nc(N2CCC(C)CC2)n1,0,0.3100796,8584 -95579,CC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1,0,0.27661178,9965 -95600,O=C(O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O,0,0.2056143,13877 -95617,CN(C)/C=N/c1nc2nccc(-c3ccccc3)n2n1,0,0.20728514,13751 -95648,CCOC(=O)c1sc(-c2ccccn2)nc1C,0,0.32052124,8163 -95650,O=C(NNc1ncccc1Cl)c1c(Cl)cccc1Cl,0,0.37031096,6518 -95654,CCOCCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.35269234,7073 -95657,COc1nc(-c2ccccc2)nnc1-c1ccccc1,0,0.5963634,2187 -95689,O=C(Nc1ccc(Cl)cc1)c1csc(Cc2ccccc2)n1,0,0.6890832,1191 -95694,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.13858604,18556 -95699,CC(=O)c1cnc(-c2ccccc2Cl)s1,0,0.3716477,6475 -95706,NC(=O)c1ncc(C(F)(F)F)cc1Cl,0,0.24235073,11761 -95722,CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12,0,0.6141656,1923 -95734,CCc1ccc(OCc2cnc(Cl)s2)cc1,0,0.46169904,4326 -95748,O=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.22258107,12883 -95757,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(OC)cc1,0,0.17726994,15826 -95765,COc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.19290593,14724 -95797,CCOC(=O)c1sc2nccc(OC)c2c1N=CN(C)C,0,0.5358278,3021 -95818,Clc1ccc(Nc2ncn[nH]2)c(Cl)c1,0,0.3408984,7474 -95820,O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)cc1,0,0.43935832,4770 -95823,CCCNC(=O)NNC(=O)c1ccc(F)cc1,0,0.092856,21709 -95824,Cc1nc2ccccc2c(=O)n1-c1cc(F)ccc1F,0,0.25493827,11048 -95839,N#Cc1c(-c2ccccc2)nc2n1CCS2,0,0.3354578,7661 -95841,CC(C)Nc1nc(-c2ccccc2)nnc1-c1ccccc1,0,0.6404025,1633 -95855,CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.39198145,5895 -95856,Cc1cccc(C)c1N1CCN(c2n[nH]c(N)n2)CC1,0,0.3589304,6879 -95921,COCCOc1cc(NC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.50769275,3454 -95928,CSC(=NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1434008,18242 -95945,COC(=O)c1cc(C#N)c(N2CC(C)OC(C)C2)nc1C,0,0.4141244,5331 -95953,CCOC(=O)Cc1nnc(-c2ccccc2)o1,0,0.15308923,17555 -95969,Cc1nnc(-c2cccc(C(F)(F)F)c2)nc1N1CCOCC1,0,0.34178632,7442 -95986,COC(=O)c1cc(C#N)c(N2CCOCC2)nc1C,0,0.34893,7193 -96008,O=C1CC(c2ccccc2)c2ccccc21,0,0.36918968,6540 -96027,CCOC(=O)CS(=O)(=O)c1ccc(O)cc1,0,0.27698937,9943 -96029,CN(C)/C=C/C(=O)c1cnc2n(c1=O)CCS2,0,0.6070274,2041 -96037,CC(=O)c1cnc2sccn2c1=O,0,0.13766865,18626 -96040,Cc1cc2nc(C)c3c(n2n1)CCC3,0,0.23726748,12054 -96041,Cc1nc2c(Br)c(C)nn2c2c1CCC2,0,0.50144356,3558 -96043,CN(C)CCCNC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,0,0.15094702,17698 -96053,O=C(c1c[nH]c2ccccc12)N1CCOCC1,0,0.09412327,21624 -96062,NC(=S)Nc1cccc2cn[nH]c12,0,0.20647894,13813 -96077,Cc1ccc(C)n1-c1ccc(C(=O)/C=C/N(C)C)cc1,1,0.8298213,271 -96087,CC(=O)c1cc(C#N)c(NCCCN(C)C)nc1C,0,0.35703203,6947 -96113,CON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,0,0.22975901,12482 -96116,CN(C)c1nc(N(C)C)n(C(=O)c2ccc(F)cc2)n1,0,0.12776218,19354 -96137,CC(C)Sc1nc2ccsc2c(=O)[nH]1,0,0.29974958,8999 -96150,CC(=O)c1cc(C#N)c(N2CC(C)OC(C)C2)nc1C,0,0.456594,4428 -96161,Nc1nc2nccc(-c3cccnc3)n2n1,0,0.10148968,21153 -96183,O=C(O)/C=C\c1ccccc1Oc1cccc(Cl)c1,0,0.31444332,8413 -96187,COC(=O)CSc1nccc(-c2cccs2)n1,0,0.15619293,17342 -96188,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.46065316,4349 -96189,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3)ccc21,0,0.5653929,2610 -96199,O=c1ccc(Cc2ccc(Cl)cc2)n[nH]1,0,0.15651356,17324 -96202,COc1ccc(-c2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.7093637,1034 -96214,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCOC)cc1,0,0.16649659,16606 -96217,COCCNC(=S)Nc1cc(OC)c(OC)cc1C#N,0,0.2915942,9317 -96228,Cc1nnc(-c2ccccc2)nc1N(C)C,0,0.21835667,13111 -96234,O=C(Cn1cncn1)NCc1cccc(OC(F)F)c1,0,0.0883973,21937 -96236,Cc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-],0,0.32190827,8112 -96243,COc1nc(-c2ccc(Cl)cc2)nnc1C,0,0.39920172,5711 -96244,C=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O,0,0.1379627,18608 -96253,Cc1nc2ccccc2nc(C)c1=NOCc1cccc(Cl)c1,0,0.7715939,577 -96262,CN(C)/C=C(\C#N)C(=O)Nc1ccccc1,0,0.46922728,4158 -96266,Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C,0,0.371873,6468 -96267,CN(C)c1ccc(C(C#N)c2ccc(Cl)cc2)nn1,0,0.29832608,9047 -96315,O=Cc1ccc(-n2cc(C=O)c3ccccc32)cc1,0,0.7786316,530 -96318,O=C(Cn1cncn1)NCc1cccc(C(F)(F)F)c1,1,0.099789396,21282 -96319,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1[N+](=O)[O-],0,0.1682067,16481 -96339,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)n1,0,0.51281935,3364 -96340,N#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.30181277,8919 -96357,O=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1,0,0.1956443,14548 -96358,COC(=O)c1sccc1NC(=O)CSCC(=O)O,0,0.11486451,20290 -96360,CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.19929488,14294 -96364,COc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,0,0.37836918,6288 -96367,COc1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1C,0,0.5544979,2749 -96385,Cc1ccc(S(=O)CCNC(=O)Cc2ccc(Cl)cc2)cc1,0,0.21228091,13443 -96416,O=C(CNCc1ccc(F)cc1)Nc1ccccc1[N+](=O)[O-],0,0.22587386,12697 -96426,CC(On1c(-c2ccccc2)nc2ccc(Cl)cc21)C(=O)O,0,0.40734765,5495 -96456,CNC(=O)c1sc(-c2ccccn2)nc1C,0,0.28092524,9768 -96472,Cc1ccc(/C=[N+](/C)[O-])cc1,0,0.36741325,6606 -96476,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/O,0,0.36066762,6829 -96477,CNc1nc(SC)nc2ccccc12,0,0.3540708,7027 -96499,O=[N+]([O-])c1cccnc1N1CCN(c2ccccc2F)CC1,0,0.29118723,9333 -96501,CCN(CC)C(=O)c1cc2c(=O)c3cc(Cl)ccc3oc2nc1C,0,0.48795408,3793 -96519,COc1ccc(-c2cnc3nc(/N=C/N(C)C)nn3c2/N=C/N(C)C)cc1,0,0.652794,1524 -96524,Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.48599285,3839 -96528,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3Cl)sc2c1,0,0.52782196,3152 -96533,CC(Oc1cccc(F)c1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.19122933,14852 -96545,Cc1cccc(N2CCN(C(c3ccncc3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.36135966,6791 -96551,Cc1nc(-c2ccccc2)sc1C(=O)/C=C/N(C)C,0,0.8306348,267 -96554,Nc1nc2ccccc2cc1S(=O)(=O)c1ccccc1,0,0.49621138,3643 -96560,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.0825458,22234 -96601,O=C(Nc1nc2ccccc2[nH]1)c1cccs1,0,0.46248555,4310 -96622,O=c1cc2c(nn1Cc1ccccc1)-c1ccccc1CC2,0,0.66110533,1448 -96624,O=C(Nc1ccccc1)OCc1cn(-c2ccccc2)nn1,0,0.19387634,14662 -96625,CO/N=C/c1cn(-c2ccc(Cl)cc2)nn1,0,0.21375118,13351 -96626,CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.65213025,1536 -96636,O=C(c1ccco1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.15911084,17147 -96651,CCCSc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)OCC,0,0.2192813,13075 -96656,CC(O)CNc1nc(Cl)c(C#N)s1,0,0.46592,4229 -96666,C=CCNC(=O)c1ccc(-n2cccc2)cc1,0,0.1557789,17375 -96679,Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21,0,0.38715944,6031 -96684,CC(C)n1nnnc1-c1ccc(Cl)cc1,0,0.25312138,11143 -96693,O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])ccc21,0,0.5380827,2983 -96713,Cc1cc(N2CCCCC2)nc(-c2ccc(Br)cc2)n1,0,0.6566499,1483 -96743,Cc1nc2ncnn2c(C)c1Cc1cccc(C(F)(F)F)c1,0,0.41200534,5392 -96751,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.3432801,7385 -96779,N#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1,1,0.68448436,1233 -96787,COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N(C)C,0,0.1269762,19422 -96851,COc1ccc(COC(=O)Nc2cn(C)nc2C(F)(F)F)cc1,0,0.22278634,12873 -96853,COc1ccc(-c2ccc(C(=O)O)c(=O)[nH]2)cc1,0,0.14756368,17920 -96875,CCCN(CCC)c1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.22084369,12978 -96894,COc1ccccc1CC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.29700354,9098 -96897,CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S,0,0.29902592,9026 -96935,O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1ccccc1Cl,0,0.38418075,6115 -96953,COc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC)n1,0,0.33589655,7644 -96960,Nc1nonc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.47109574,4124 -96971,Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1,0,0.31770808,8270 -96982,Cc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.15978198,17094 -96985,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.1738918,16069 -96998,COc1ccc(-c2nc(=S)[nH][nH]2)cc1OC,0,0.23007005,12472 -97029,Cc1ccc(NC(=O)CNCc2ccccc2)cc1Br,0,0.35999233,6854 -97032,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C,0,0.2913466,9327 -97039,CCc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.38453853,6099 -97064,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1,0,0.17091538,16308 -97067,COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1,1,0.18590575,15230 -97083,COC(=O)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.13601689,18746 -97084,CCOC(=O)COc1cc(-n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)c(Cl)cc1Cl,1,0.38274896,6156 -97099,CN=C1S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C(=O)N1C,0,0.6397071,1641 -97101,Cc1cc(C)c(S(C)(=O)=O)c(NN)n1,0,0.34115303,7460 -97104,COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCc2ccccc2)cc1,0,0.20673387,13788 -97112,CCCS(=O)(=O)c1nc(C)cc(C)c1S(C)(=O)=O,0,0.49873748,3604 -97123,CCCSc1nc(C)cc(C)c1S(C)(=O)=O,0,0.24405149,11659 -97131,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=S,0,0.23929362,11932 -97135,Cn1c(Oc2ccc(F)cc2)c(C=O)c2ccccc21,0,0.5625095,2653 -97148,CC(C)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1,0,0.21414894,13328 -97159,COCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1,0,0.21142498,13494 -97186,N/C(=N\NC(=O)c1ccccc1)c1cc2ccccc2oc1=O,0,0.36264125,6741 -97190,Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.55324817,2767 -97192,COc1cccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.26217052,10705 -97218,COc1ccc(NC(=O)C(Cl)=C(Cl)Cl)cn1,1,0.3832959,6142 -97238,CCn1cc(CCC(=O)O)c(C)n1,0,0.1273736,19393 -97244,O=C(O)CCCSc1nccn1-c1ccccc1,0,0.08579496,22060 -97248,Cc1nc2ccc(NC(=O)/C=C/C(=O)O)cc2nc1C,0,0.47881627,3989 -97256,COc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC,0,0.31837872,8245 -97309,CC(NC(=O)C(=O)N/N=C/c1ccccc1)c1ccccc1,0,0.30933905,8626 -97338,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,0,0.3572417,6939 -97341,S=C(Cc1ccc(Cl)cc1)N1CCOCC1,0,0.10669182,20843 -97363,C#Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(N)=O)c2)cc1,0,0.40673128,5506 -97364,C#Cc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1,0,0.1546636,17454 -97381,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1,0,0.14291884,18279 -97386,Nc1n[nH]c(N)c1N=Nc1ccc(F)cc1,0,0.3349301,7672 -97392,Cc1nc(SCC(=O)Nc2ccccn2)n[nH]1,0,0.119929336,19932 -97395,Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1,0,0.40356636,5585 -97412,[O-][n+]1c2c(nn1-c1ccc(Cl)c(Cl)c1)-c1nonc1CC2,0,0.4117062,5400 -97417,CCc1nn2c(NCCOC)cc(C)nc2c1-c1ccc(F)cc1,0,0.6117844,1950 -97422,CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c1C(N)=O,0,0.28432834,9606 -97430,COc1cccc(CNC(=O)C2=Cc3cccc(OC)c3OC2)c1,0,0.42248297,5142 -97466,CCOC(=O)CSc1nc(=O)n2cccc(C)c2n1,0,0.17622386,15910 -97479,Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.23316239,12262 -97506,COc1ccc(C2CC2C(C)=O)cc1,0,0.22014737,13019 -97528,CC(C)n1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.39150944,5908 -97537,O=C(c1cnn(-c2ccc(Cl)cc2)c1)c1ccccc1O,0,0.51018786,3413 -97549,CC(=O)N1Cc2cc(N)ccc2Oc2ccccc21,0,0.5580425,2710 -97551,CCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC,1,0.4130118,5360 -97553,COC(=O)/C=C/c1ccc(-n2cncn2)cc1,0,0.31956542,8202 -97556,CSc1nc2sccc2c(=O)[nH]1,0,0.28870514,9430 -97562,CCCCOc1ccccc1/C=N/NC(=O)CC#N,0,0.30697095,8714 -97563,CC(=C/c1ccco1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C,0,0.5126901,3369 -97568,Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc1n2CC(=O)O,0,0.5403751,2951 -97601,Cc1ccc(C(=O)Cn2cccn2)cc1,0,0.25709766,10951 -97604,O=C(O)CN1C(=O)CS/C1=N\n1cnnc1,0,0.09219061,21737 -97607,NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.44294137,4692 -97617,COc1ccccc1-c1cn(C(C)(C)C)nc1C,0,0.25017917,11312 -97645,Cc1c(CCO)c(=O)oc2n[nH]c(-c3ccccc3)c12,0,0.38164216,6186 -97652,CC1(C(=O)NCc2ccc(Cl)c(Cl)c2)Oc2ccccc2NC1=O,0,0.3675082,6600 -97671,COc1cccc2cc(C(N)=O)oc12,0,0.24720217,11492 -97680,COc1cccc2cc(C(=O)c3ccccc3)oc12,0,0.4960267,3648 -97728,Nc1ncccc1OCc1cccc(C(F)(F)F)c1,0,0.28553727,9565 -97745,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1Cl,0,0.38661656,6047 -97754,COc1ccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.433916,4886 -97760,Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12,0,0.38823372,5996 -97765,O=C(Nc1ccc(Cl)cc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.2886426,9435 -97767,Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1C,0,0.115592554,20237 -97769,Cc1ccc(Sc2ccc(CO)cc2[N+](=O)[O-])cc1,0,0.64836025,1563 -97770,COC(=O)c1cc(C#N)c(OC(C)C)nc1C,0,0.41096243,5422 -97787,CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.72010416,938 -97831,O=c1c(Cc2ccc(F)cc2)c(O)ccn1CCCN1CCOCC1,0,0.32275644,8076 -97845,Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1,0,0.2493959,11365 -97863,O=C(O)Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.3842845,6112 -97873,Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O,0,0.2931741,9249 -97876,CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1,0,0.13153124,19056 -97880,Cn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O,0,0.24408041,11657 -97896,O=S1(=O)CCN(C(CCO)c2cccc(C(F)(F)F)c2)CC1,0,0.1831914,15400 -97908,COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-],0,0.19621125,14498 -97913,COc1ccc(S(=O)(=O)CC2(O)CCN(C(=O)CC(C)C)CC2)cc1,0,0.16487399,16711 -97917,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.3338694,7707 -97918,CN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl,0,0.63745457,1663 -97924,COc1ccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1OC,0,0.34326914,7386 -97957,O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1,0,0.42554143,5072 -97960,CCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.2728872,10167 -97992,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccn1,0,0.5199954,3273 -98003,COC(=O)c1cccc(Oc2cccc(Cl)n2)c1,0,0.3440149,7354 -98004,CCOC(=O)CN1CCC(c2ccccc2)CC1,0,0.18905851,15007 -98008,CCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.33678216,7618 -98026,COc1cnc(-c2cccc(C(F)(F)F)c2)nc1OC,0,0.40260497,5620 -98030,CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)CC1,0,0.11667948,20158 -98038,Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N,0,0.38334635,6139 -98053,CC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1,0,0.38000968,6230 -98056,Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2,1,0.6532757,1518 -98075,Cn1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F,0,0.28022486,9798 -98091,Cc1ccc(Oc2c(CO)c(-c3ccccc3)nn2C)cc1,0,0.688053,1203 -98101,COc1ccc(Nc2cc(Cl)nc(N)n2)cc1OC,0,0.44991192,4554 -98107,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)OC)cc1,0,0.4653141,4246 -98108,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1F,0,0.44120094,4731 -98156,Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)Nc1ccc(F)cc1,0,0.4399464,4756 -98157,O=C(/C=C/N1CCc2ccccc21)C(F)(F)F,0,0.4148466,5316 -98164,Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1-c1ccccc1,0,0.45742798,4419 -98173,NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.5329107,3069 -98184,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1,0,0.3313184,7773 -98194,CSc1nc(Cl)cc(N2CCOCC2)n1,0,0.20991613,13581 -98220,CC(=O)c1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1,0,0.27867818,9872 -98246,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.64485157,1592 -98260,Cc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.18573032,15239 -98293,CC(=O)c1cnn(-c2ccccc2)c1C,0,0.2618439,10724 -98302,COc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.4522977,4519 -98303,O=C1OC(/C(=C\Nc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21,1,0.628424,1760 -98312,CC(C)N(C(=O)CC1ON(C)C(=O)N1c1ccc(Cl)cc1)C(C)C,0,0.20950842,13611 -98342,Cc1ccc(-c2c(C)sc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C,0,0.12879519,19271 -98381,COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O,0,0.50298303,3528 -98385,NS(=O)(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.16749561,16538 -98389,O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)C1CCCO1,0,0.3893141,5967 -98414,O=C(O)c1ccccc1Nc1ccnc(Cl)n1,0,0.16022795,17065 -98417,O=[N+]([O-])c1ccccc1N/N=C/c1cccc(O)c1O,0,0.5956776,2196 -98454,COc1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1,0,0.43093473,4951 -98468,O=C(Cn1cc(/C=C\[N+](=O)[O-])c2ccccc21)Nc1ccccc1,1,0.5951346,2200 -98469,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1,0,0.15492256,17436 -98478,CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.16085204,17019 -98479,O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.16916941,16416 -98490,O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)N1CCOCC1,0,0.1514025,17662 -98509,O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.26137012,10745 -98522,Cc1nc2cc(NC(=O)Nc3cccc(F)c3)ccc2n1C,0,0.39636356,5782 -98523,C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1,0,0.26594055,10500 -98527,Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1,0,0.4997162,3586 -98531,Cc1ccc(NCC(O)C(O)C(O)CO)c(N=Nc2ccccc2)c1C,0,0.4459884,4643 -98536,Cc1nc(NC(=O)CN2CCC(O)(c3ccc(F)cc3)CC2)sc1C,0,0.4636358,4286 -98540,CCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.10576265,20897 -98552,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1cccs1,0,0.7260302,893 -98565,N/C(=N/[N+](=O)[O-])N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.12312278,19711 -98568,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1[N+](=O)[O-],0,0.49116886,3736 -98580,NC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1,0,0.14822704,17874 -98597,CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.1513477,17667 -98623,CC(C)c1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-],0,0.6169186,1891 -98635,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=Nc1ccc(Cl)cc1,0,0.60049725,2128 -98637,Cc1cc2c(c(SCC(N)=O)n1)C(=O)OC2,0,0.15530673,17407 -98652,N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccccc1,0,0.5329761,3068 -98660,CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,0,0.62205213,1840 -98664,Cc1c(Cl)cccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.22622013,12675 -98705,CCOC(=O)/C(=C/C=C1\Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O,0,0.61316717,1933 -98752,O=C(NCc1ccc(F)cc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1,1,0.25608712,11001 -98765,COc1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1,0,0.6235215,1821 -98779,CCc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1,0,0.2460273,11553 -98783,COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.60046667,2129 -98832,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccc(C)cc1,0,0.112729356,20437 -98840,COc1ccccc1N1C(=O)C2C(c3ccc(F)cc3)NN(C(=O)c3ccc(C)cc3)C2C1=O,0,0.43504634,4869 -98848,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.6119227,1948 -98877,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c(C)c1,0,0.3213788,8131 -98888,CSc1nc(-c2ccccc2)nc(NC(C)=O)c1C(C)=O,0,0.3197496,8191 -98893,CCCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C,0,0.47264674,4089 -98910,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.33860466,7558 -98915,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)c3cccc(C)c3)ccc21,0,0.21985275,13049 -98922,NC(=O)c1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.2008558,14183 -98927,COCCNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.0653163,22973 -98930,CCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21,0,0.5131982,3358 -98951,Cc1cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1[N+](=O)[O-],0,0.23712419,12059 -98971,CCOC(=O)/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2519136,11218 -99012,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.17872457,15730 -99014,O=c1[nH]c(Nc2ccc3c(c2)OCCO3)nnc1Cc1ccccc1,0,0.5048716,3496 -99025,O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1,0,0.9158191,37 -99029,O=C(/C=C/c1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.42272758,5137 -99033,CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1,0,0.64338785,1605 -99064,COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O,0,0.81337816,348 -99065,O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1,0,0.77247703,570 -99075,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1,0,0.4249549,5083 -99083,CC(Cc1ccccc1)NC(=O)/C=C/C(=O)O,0,0.1971652,14427 -99085,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.23618577,12114 -99115,COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.54833317,2828 -99119,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.095251925,21563 -99148,CN(CC(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.10849005,20735 -99175,O=c1c2[nH]c3ccccc3c2nc2n1CCS2,0,0.42033875,5190 -99183,CS(=O)(=O)NCc1ccc(C(=O)O)cc1,0,0.09398805,21635 -99197,O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccccc1O,0,0.21961245,13060 -99198,N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,1,0.91571873,38 -99205,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1,0,0.10476436,20953 -99222,COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O,0,0.81486773,340 -99226,O=C(NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1,0,0.33153993,7768 -99246,O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.22605583,12682 -99292,COc1ccccc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1,0,0.31361723,8442 -99306,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.77658635,544 -99342,NC(=O)C1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1,0,0.058593303,23155 -99374,NNC(=O)c1cc(-c2ccco2)[nH]n1,0,0.2517097,11232 -99377,Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21,0,0.4676774,4189 -99396,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC(C)c3ccccc3)CC2)cc1,0,0.18606332,15221 -99407,CCOCCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.2579711,10914 -99412,CC(=O)Nc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.24398749,11664 -99419,CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O,0,0.8581535,165 -99423,O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1,0,0.1422322,18326 -99467,CCCNc1sc(S(=O)(=O)CCC)nc1S(=O)(=O)c1ccc(C)cc1,0,0.5850175,2355 -99485,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.34000117,7504 -99492,COc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OC)cc2)cc1,0,0.4574131,4420 -99520,CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O,0,0.3524361,7083 -99525,COC(=O)c1c(C)c[nH]c1C,0,0.2327903,12288 -99527,COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.19283485,14730 -99534,O=S(=O)(NCc1cn2ccccc2n1)c1cccs1,0,0.17518589,15980 -99562,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1OC,0,0.07238766,22708 -99586,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccccc1,0,0.30782485,8689 -99598,O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1O,0,0.6281371,1765 -99616,COc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1,0,0.27271587,10177 -99619,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,0,0.613079,1936 -99656,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.69660413,1126 -99657,Cc1ccccc1NCCNc1ccccc1C,0,0.38894573,5976 -99669,O=c1cc(-c2ccc(O)cc2)oc2ccccc12,0,0.6804792,1280 -99670,O=c1oc2cc(O)ccc2c2ccccc12,0,0.61447984,1922 -99715,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](C)N2C[C@H]1Cc1ccc(O)cc1,0,0.22040011,13004 -99735,CC(C)[C@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.18059213,15582 -99744,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.1971768,14425 -99777,CCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1,0,0.36153355,6779 -99791,Cc1ccc(C(=O)NCCN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.63249385,1725 -99801,COc1cccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)c1,0,0.11449871,20314 -99824,Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N,0,0.45629767,4432 -99825,COc1ccc(C(=O)C(/C=N/O)=N/Nc2ccc(F)cc2)cc1,0,0.71288025,998 -99826,COc1cc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)c(Cl)cc1Cl,1,0.65653366,1485 -99837,NNC(=O)c1ccc2nc(-c3ccc(Br)cc3)cn2c1,0,0.3088863,8643 -99848,Cc1nnsc1S(=O)(=O)Cc1ccccc1C(F)(F)F,0,0.5976819,2167 -99877,O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.5966881,2181 -99888,Cn1nc(-c2ccccc2)c(C(=O)NCC(=O)O)c1Cl,0,0.16474575,16720 -99891,COC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(C#N)cc1,0,0.4582012,4407 -99905,Cc1ccc(Cn2ccc(O)c(Cc3ccccc3)c2=O)cc1,0,0.66440797,1423 -99907,N#Cc1sc(NCc2ccccc2)nc1Cl,0,0.558531,2706 -99923,N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)[nH]c1=O,1,0.729549,864 -99927,Cc1ccc(N/N=C2\CS(=O)(=O)N(C)c3ccsc32)cc1,0,0.37124246,6488 -99948,NC(=S)Nc1nccc(-c2cccs2)n1,0,0.22011241,13023 -99988,O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2,0,0.5363964,3007 -99998,COc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1,0,0.5216766,3247 -100024,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(F)cc1,0,0.21204044,13460 -100033,O=C(NCc1ccccc1)c1ccccc1Br,0,0.25404775,11098 -100047,COc1ccccc1CNC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.0749138,22593 -100057,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.68341357,1246 -100062,O=c1[nH][nH]cc1C=Nc1ccc(Cl)cc1,0,0.43383932,4889 -100085,C[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1,0,0.16285501,16843 -100132,O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.067033395,22914 -100179,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)no1,0,0.10644197,20856 -100182,COc1cc(NC(=O)c2cc(C)nc3ccccc23)cc(OC)c1OC,0,0.6498526,1554 -100245,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.06554967,22966 -100265,CCOCc1c(C(=O)OCC(=O)/C(C#N)=C(\C)N)oc2ccccc12,0,0.21979505,13052 -100268,O=c1c(CO)cc(CO)cc(CO)c1O,0,0.3240578,8030 -100279,COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(C)on2)cc1OC,0,0.17723271,15830 -100291,C=CCOC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)[C@H](CCCO)[C@@H](OCC)O1,0,0.29796332,9060 -100302,C=CCOC(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1,0,0.2787491,9868 -100329,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.0918749,21756 -100345,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCO1,0,0.11364569,20383 -100355,CCOc1ccccc1N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.54324174,2911 -100358,CC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.06556014,22964 -100401,Cc1cccc2sc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)nc12,0,0.2860319,9550 -100425,O=C(NCc1ccc2c(c1)OCO2)c1cccnc1Cl,0,0.16122441,16986 -100426,Cc1cccc(NC(=O)COC(=O)c2cc(C)oc2C)c1,0,0.21730371,13169 -100427,CC(C)CC(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1070059,20826 -100436,COC(=O)C1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1,0,0.026058925,23523 -100458,CC1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC(C)O1,0,0.13409062,18862 -100471,Cc1ccc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1,0,0.24537972,11599 -100476,Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.10700859,20825 -100483,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CC1,0,0.07973001,22371 -100484,COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.39448217,5834 -100490,CCC(C)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.05518249,23228 -100571,CCN(c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1)C(C)C,0,0.28632253,9540 -100574,COc1cc(NC(=O)CSc2nncn2C)c(C)cc1[N+](=O)[O-],0,0.18078461,15570 -100587,COc1ccccc1N1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1,0,0.69375443,1149 -100590,C=CC[n+]1c(C)csc1Nc1ccc(C)cc1,0,0.30773026,8690 -100601,C/C=C/c1ccc(OCC(O)CN2CCCCC2CC)c(OC)c1,0,0.31953192,8205 -100605,O=C(COC(=O)c1n[nH]c2ccccc12)c1cc(F)ccc1F,0,0.25996083,10829 -100621,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccco1,0,0.23491374,12183 -100630,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C(C)C)c1,0,0.3413299,7456 -100643,COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.3920791,5891 -100646,CCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O,0,0.110182844,20610 -100648,COc1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.19437392,14634 -100668,COc1cc(/C=C2\SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc(OC)c1OC,0,0.7242883,907 -100677,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.19316167,14706 -100679,CCN(CC)CC(C)OC(=O)c1ccccc1Cl,0,0.28308043,9664 -100691,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(C)C)cc1,0,0.2011732,14163 -100697,Cc1ccccc1OCCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.07781023,22475 -100701,Cc1ccsc1/C=N/NC(=S)NCCc1ccccc1,0,0.23796856,12017 -100705,On1nnc2ccccc21,0,0.15709001,17284 -100746,N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.22209229,12914 -100750,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C,0,0.1903551,14917 -100763,N=C1c2ccccc2CN1c1ncccn1,0,0.30819967,8675 -100768,Fc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.823174,301 -100790,Cc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1,0,0.5585293,2707 -100796,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.15592612,17361 -100799,O=C(COC(=O)c1cncc(Br)c1)Nc1ccc2c(c1)OCO2,0,0.1251366,19559 -100823,Cc1ccc(-n2nc(C)c(/C=N/n3c(C)n[nH]c3=S)c2Cl)cc1,0,0.33337802,7718 -100832,COc1ccc(C(=O)N/N=C2\CCc3ccccc32)cc1OC,0,0.35393357,7031 -100844,Cc1ccc(CN2CCN(/N=C/c3cccn3C)CC2)c(C)c1,0,0.30553418,8779 -100848,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.11642687,20187 -100888,CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)OC)C(C)C)c(=O)n(CC)c2c1,0,0.10858498,20729 -100910,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2sccc2C#N)C1=O,0,0.068306684,22876 -100930,Cc1cccc(C)c1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.037929725,23479 -100945,COc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1OC,0,0.4423806,4711 -100959,CCC(C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)C1CCS(=O)(=O)C1,0,0.1206247,19886 -100965,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccn1,0,0.5193617,3284 -100973,COc1cc(NC(=O)COC(=O)c2cnc(C)cn2)c(C)cc1[N+](=O)[O-],0,0.20565355,13874 -100999,O=C(COC(=O)c1cccc(F)c1)NC1CC1,0,0.07454908,22605 -101002,COc1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1OC,0,0.0838345,22174 -101024,Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1,0,0.42292726,5128 -101025,CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2Cl)CC(C)O1,0,0.10675915,20839 -101026,Cc1cc(NC(=O)c2c(F)cccc2Cl)no1,0,0.28223997,9706 -101029,COc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.32413334,8025 -101051,Cc1ccc(C)c(NC(=O)c2c(Cl)nc3ccccn23)c1,0,0.5173029,3310 -101055,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.07681054,22520 -101073,COc1ccc(C(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.1358644,18750 -101075,O=C(COC(=O)CNC(=O)c1ccccc1)NCCc1ccccc1,0,0.049115922,23347 -101081,O=C(c1ccc(Cl)nc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18687078,15152 -101092,Cc1n[nH]c(C)c1CCCCOc1ccccc1,0,0.26751322,10415 -101111,O=C(CC1SC(=Nc2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F,0,0.15271196,17582 -101113,CN(C)C(CNC(=O)/C=C/c1cccc(Cl)c1)c1ccccc1,0,0.15850118,17190 -101167,COc1cc(/C=N/N(C)C)ccc1OC(=O)c1cccs1,0,0.37890348,6259 -101172,Cc1c(C=O)c(Cl)n(C)c(=O)c1C#N,0,0.5910684,2263 -101174,CC(=O)c1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.32799664,7892 -101191,COc1cccc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.18911207,15003 -101216,CCOCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1436758,18218 -101218,COc1ccc(CCNc2ncnc3sccc23)cc1OC,0,0.48511484,3858 -101231,CCOc1ncccc1C(=O)Nc1ccc(F)c(F)c1,0,0.17236346,16192 -101276,Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F,0,0.19877061,14338 -101282,Cc1cc(C)n2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc2n1,0,0.0779059,22470 -101297,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.032889728,23503 -101326,CCOC(=O)c1sc(N=NC2=C(O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C,0,0.40212125,5635 -101347,Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1,0,0.23732956,12052 -101350,O=[N+]([O-])c1ccc(CSc2ncnc3ccccc23)cc1,0,0.4715716,4110 -101351,CC(=O)NCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.2076977,13726 -101370,CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)s1,0,0.130361,19157 -101442,CC(=O)c1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.12370044,19656 -101445,O=C(CSc1nncn1-c1ccccc1)NC1CCCCC1,0,0.12255836,19750 -101446,COCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F,0,0.5327455,3073 -101454,Cc1cccc(C)c1NC(=O)c1sc(N)nc1-c1ccccc1,0,0.5281177,3146 -101456,Cc1csc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.17979588,15650 -101458,CCN(c1ccc(N=Cc2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1)C(C)C,1,0.8016024,410 -101471,Cc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c2C)cc1,0,0.33379033,7709 -101492,COc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)cc(OC)c1,0,0.12325232,19698 -101511,C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1,0,0.29489812,9169 -101515,Cc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1,0,0.13331933,18927 -101532,CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2OC)CC1,0,0.4186685,5223 -101533,NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.1613868,16974 -101557,CCOc1ncccc1C(=O)OCC(=O)c1cccc(Br)c1,0,0.20450433,13953 -101567,O=C(COC(=O)c1ccccc1Br)Nc1ccccc1F,0,0.1013208,21167 -101569,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Br)cc1,0,0.44094425,4736 -101585,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nccs1,0,0.09799031,21396 -101599,CN1CCN(C2=Nc3c(Cl)cc(Cl)c4cccc2c34)CC1,0,0.7698118,587 -101610,O=C(/C=C/c1ccco1)OCc1nnc(-c2ccccc2)o1,0,0.21511312,13291 -101611,COc1ccc(NCC(=O)N2CCCC2)cc1Cl,0,0.17908017,15701 -101622,OCCNCCCOc1cc(Cl)ccc1Cl,0,0.28409827,9624 -101629,CCn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21,1,0.8796657,98 -101649,CCN1CCN(C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1,0,0.49416995,3681 -101685,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1OC,0,0.57661235,2460 -101686,COc1ccccc1NC(=O)/C(=N/OCc1ccc(C#N)cc1)C(C)=O,0,0.14146772,18372 -101698,CC(=O)c1ccc(Oc2ncnc3sccc23)cc1,0,0.37921262,6254 -101724,O=C(NCCCO)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.3651452,6668 -101727,CC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)O1,0,0.31235114,8487 -101738,CCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1ccc(N(C)C)cc1NC(=O)c1ccco1,0,0.54620695,2864 -101740,CC(=O)Nc1scc(-c2ccccc2)[n+]1-c1ccc(C)cc1,0,0.5380971,2982 -101747,CC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O,0,0.29380262,9224 -101774,Cn1c(N)c(C(=O)COC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O,0,0.1319968,19020 -101775,CCOc1cc(C(=O)NC(=S)Nn2cnnc2)cc(OCC)c1OCC,0,0.15050103,17728 -101790,CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,0,0.46564832,4241 -101811,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1,0,0.1229547,19721 -101813,COc1ccc(/C=C/C(=O)N2CCCC2)cc1OC,0,0.45762417,4418 -101815,CCOC(=O)C(=NCCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl,0,0.38179657,6181 -101833,Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C,0,0.3334753,7714 -101871,CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.16096868,17009 -101903,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NC1CCS(=O)(=O)C1,0,0.26236847,10692 -101908,CC(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.13644928,18717 -101948,CCNC(=O)COC(=O)Cc1ccc(Cl)cc1Cl,0,0.090181686,21845 -101953,CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)c(OC)c3)nc2c1,0,0.32285213,8071 -101972,CC(C)N=C1NN=C(c2cccs2)CS1,0,0.34208453,7427 -101992,Cc1ccc(/C=C(\C#N)C(=O)N2CCCC2)c(C)c1,0,0.47777575,4012 -102001,COC(=O)c1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1,1,0.8687984,134 -102004,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1,0,0.16684677,16571 -102008,Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)o1,0,0.20550929,13885 -102009,COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC,0,0.09954809,21298 -102018,Cn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc21,0,0.2979652,9059 -102038,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)s1,0,0.088742085,21912 -102053,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC3CCS(=O)(=O)C3)c2n1,0,0.2191091,13083 -102061,O=C(Nc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.35079184,7137 -102069,COc1ccccc1NC(=O)/C=C1\SCC(=O)N1C,0,0.2804122,9791 -102071,C/C(N)=C(/C#N)C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.12526526,19551 -102087,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C,0,0.3483699,7212 -102112,CCC1CCCCN1C(=O)COc1ccccc1NC(C)=O,0,0.13537732,18778 -102117,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc(F)c(F)c1F,0,0.20651743,13806 -102132,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2)C1=O,0,0.039880905,23469 -102150,COC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1,0,0.27541935,10025 -102152,CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1,0,0.3330575,7725 -102178,Cc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.10508917,20939 -102201,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1,0,0.13626456,18731 -102215,CCOC(=O)c1c(/N=C/N(C)C)sc(C)c1C,0,0.4780755,4004 -102219,CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.078782216,22419 -102224,Cc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C,0,0.1647765,16717 -102229,Cc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.17930596,15685 -102232,CCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.101882145,21126 -102246,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.09657978,21480 -102270,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC1CCCCC1,0,0.1006915,21215 -102273,CN1CCN(NC(=S)NC(C)(C)CC(C)(C)C)CC1,0,0.2359822,12125 -102278,Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2s1,0,0.3737851,6419 -102297,NC(=O)CSc1ccc(F)cc1,0,0.19210206,14786 -102311,CC(C)(C)P(=O)(N1CCOCC1)N1CCOCC1,0,0.216728,13200 -102313,Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C,0,0.687002,1213 -102316,CC(NC(=S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C,0,0.22633645,12670 -102326,CC1=CC(=C(C#N)C#N)c2ccccc2N1C,0,0.44581133,4646 -102333,Cc1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1,0,0.13919784,18508 -102354,COc1ccc(OC)c(NC2=NCCCS2)c1,0,0.20805848,13703 -102368,NC(=O)C1CCN(C(=O)CNC(=O)c2ccccc2)CC1,0,0.059142582,23136 -102383,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccccn1,0,0.09147126,21774 -102428,Cc1cc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])cc1C,0,0.11021914,20608 -102435,O=C(COC(=O)c1cccnc1Cl)NCCC1=CCCCC1,0,0.08898363,21904 -102458,Clc1cccc(NCc2ccccc2)n1,0,0.25420946,11084 -102459,CC(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)C2CC=CCC2C1=O,0,0.09771853,21415 -102462,Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2C)c1,0,0.5355577,3026 -102465,CNCc1c(C)nn(-c2ccccc2)c1C,0,0.25304782,11151 -102470,CCOC(=O)/C(N=Nc1ccc2c(c1)OCO2)=C(\C)O,0,0.20443928,13961 -102502,CCCCn1c(N)c(N(CC)C(=O)c2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.08275674,22220 -102507,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1,0,0.18616258,15212 -102511,NC(=O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.3153118,8369 -102513,COc1cccc(C(=O)NCCCn2ccnc2)c1,0,0.118577085,20030 -102515,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c(OC)c1OC,0,0.21686135,13194 -102522,C=CCN(C(=O)c1cc(C)cc(C)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1,0,0.26528618,10540 -102523,Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C,0,0.29409206,9207 -102525,Cc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1Cc1ccccc1,0,0.08022016,22346 -102526,Cc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.3445454,7331 -102528,O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccccc1C(F)(F)F,0,0.48629662,3835 -102538,FC(F)Sc1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1,1,0.73368627,823 -102545,CN(C)c1cccc(C(=O)NCc2ccccc2)c1,0,0.18228656,15470 -102554,COc1ccccc1NC(=O)/C=C1\NC(=O)CS1,0,0.33258715,7742 -102557,CC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1,0,0.12820701,19318 -102569,CC(C)OCc1c(C(=O)Nc2nccs2)oc2ccccc12,0,0.40204623,5638 -102570,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccccn1,0,0.13614854,18738 -102577,CN(C)CCNC(=S)Nc1ccc(F)c(F)c1F,0,0.22060262,12995 -102630,C/C(=N\NC(=S)NCc1ccccc1)c1cccc(Br)c1,0,0.46015716,4362 -102632,CC(C)c1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.49201548,3722 -102656,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(F)cc2F)n1,0,0.5883475,2306 -102676,Cc1csc(=Nc2ccccc2)n1CCCN1CCCC1=O,0,0.21074075,13542 -102678,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2)n(C)c1=O,0,0.0685169,22865 -102689,Cc1[nH]nc2c1C(c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.36797938,6585 -102693,Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(Cl)cc1,1,0.89479667,63 -102709,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1C,0,0.45905742,4387 -102710,S=C(NCCc1ccccc1)Nc1ccc(Br)cn1,0,0.31274092,8470 -102713,COc1ccc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)cc1,0,0.5788134,2432 -102714,C/C(CCc1ccccc1)=N\NC(=O)COc1ccccc1C,0,0.322532,8087 -102716,CC(NC(=O)c1ccccc1N)c1ccccc1,0,0.2771802,9934 -102719,NCC(c1ccccc1)c1c[nH]c2ccccc12,0,0.4600766,4363 -102728,N#CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.16177332,16929 -102738,CSCCC1NC(=O)N(C(C)C(=O)Nc2cc(Cl)cc(Cl)c2)C1=O,0,0.21947189,13067 -102779,COCCNC(=S)N/N=C(\C)CCc1ccc2c(c1)OCO2,0,0.15744236,17256 -102804,CCc1cccc(CC)c1NC(=S)/C(=C(\[O-])c1ccc(Cl)s1)[n+]1ccccc1,0,0.62567914,1798 -102815,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C)on1,0,0.24167798,11796 -102832,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1,0,0.2870819,9506 -102843,Fc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1,0,0.49321055,3700 -102844,CCN(CC)CCOc1c(C)cccc1Cl,0,0.44334656,4690 -102854,COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1cccc(Br)c1,0,0.32374743,8039 -102873,Nc1ccncc1Cl,0,0.19589618,14527 -102910,C=CCNC(=S)NCc1ccc(CNC(=S)NCC=C)cc1,0,0.4000141,5687 -102913,CCCCC(=O)NC(=S)Nc1nnn(CCC)n1,0,0.14989941,17779 -102921,Cc1ccc(C)c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.81455743,341 -102962,Cc1cc(N)n(-c2ccc(Cl)cc2)n1,0,0.39596227,5792 -102970,COC(=O)c1c(C)[nH]c(C(=O)NCc2ccco2)c1C,0,0.21844599,13107 -102975,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1,0,0.1733692,16100 -102980,CC(=O)/C(N=Nc1ccc2c(c1)OCCO2)=C(\C)O,0,0.21006534,13577 -102992,Cc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.32685855,7932 -103010,CCN(C(=O)C(C)OC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)c1ccccc1,0,0.1951444,14581 -103038,Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccn2)n1,0,0.115040615,20283 -103047,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccccc1,0,0.16915926,16417 -103065,CC(C)(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.26396817,10600 -103084,Cc1ccccc1NC(=S)N/N=C/C(C)c1ccccc1,0,0.3024017,8895 -103097,COc1ccccc1NC1(C#N)CCCCC1,0,0.28120464,9753 -103100,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.1912285,14853 -103104,COc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)c1,0,0.18086725,15563 -103109,O=C(C[n+]1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2080323,13706 -103129,COc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1,0,0.2297835,12481 -103142,CSCCC(NC(=O)c1ccco1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.14918847,17816 -103160,COC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],1,0.10532295,20926 -103162,Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(Br)c1,0,0.05616779,23210 -103166,COCCNC(=S)N/N=C(\C)c1ccccc1F,0,0.26718545,10432 -103169,CCC(C(=O)OCC(=O)Nc1ccc(OC)cc1OC)c1ccccc1,0,0.12880795,19270 -103170,CCOC(=O)c1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.24442604,11640 -103179,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc(OC)c1OC,0,0.38445133,6104 -103196,CCOc1ncccc1C(=O)Nc1ncc(C)s1,0,0.3173253,8287 -103208,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)c(C)s1,0,0.298682,9032 -103220,CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O,0,0.67975146,1286 -103221,COc1cc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.7747174,554 -103237,C=CCNC(=O)COc1ccc(Oc2ccccc2)cc1,0,0.2488583,11394 -103246,O=C(Cc1ccccc1F)OCC(=O)N1CCc2ccccc21,0,0.11319478,20411 -103255,CN1CCN(C(=O)/C(C#N)=C/c2ccc(F)cc2)CC1,0,0.45235044,4518 -103256,CC1CCCCC1NC(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.14199539,18341 -103262,O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CCn1cnnn1,0,0.64158297,1618 -103272,N#Cc1ccc(COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.16660246,16593 -103333,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccnc3Cl)cc2)n1,0,0.4925667,3715 -103368,CC(NC(N)=O)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.11600159,20211 -103381,C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F,0,0.18917024,14999 -103391,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc(OC)c1OC,0,0.16243902,16885 -103400,COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1F,1,0.20633239,13825 -103434,COc1ccccc1Nc1n[nH]c(=S)s1,0,0.2897328,9388 -103457,COCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.08827041,21945 -103461,Cc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.15591615,17362 -103504,CC(C)c1ccc(N=C(N)N=C(N)N)cc1,0,0.4650259,4256 -103512,Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2F)cc1,0,0.57670075,2458 -103514,Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1,0,0.58542967,2346 -103515,Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4C4CN(C)CCC43)cc2)cc1,0,0.54269767,2920 -103523,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.07137265,22743 -103533,COC(=O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.77355355,562 -103545,Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1,0,0.19476093,14602 -103550,CN1CCC(N(C)C(=O)c2sc3cc(F)ccc3c2Cl)CC1,0,0.42899927,4991 -103558,Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-],0,0.45008063,4551 -103577,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccn2)c(C)c1,0,0.07198666,22719 -103589,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.23832226,11994 -103599,C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.30390283,8843 -103635,Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1,0,0.17475598,16011 -103648,O=C(CNc1ccc(F)cc1)N/N=C/C1CC=CCC1,0,0.18975063,14961 -103688,CC(C)CNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.12914695,19245 -103690,CCN(C(=O)CN1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12913272,19248 -103703,CCNC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.24642941,11530 -103724,CCOC(=O)C1=C(C)NC(=S)NC1C,0,0.1921295,14783 -103728,CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.24654433,11525 -103729,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O,0,0.16644366,16610 -103731,COc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1,0,0.27397642,10103 -103755,CCN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23902355,11948 -103764,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3)ccc21,0,0.4244588,5099 -103787,Cc1cc(N2CC(C)OC(C)C2)nc2ccccc12,0,0.3177866,8267 -103788,Cc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-],0,0.04529942,23400 -103796,C=Cc1ccc2c(c1)N(C)C(=C)S2,0,0.4518626,4530 -103804,CCOC(=O)C1CCCN(CC(O)COCc2ccc3c(c2)OCO3)C1,0,0.087985195,21957 -103805,Cc1c(-n2c(SCC(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.218961,13086 -103815,CCOc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.041063428,23453 -103842,CC(NC(=O)COC(=O)/C=C/c1ccco1)c1ccccc1,0,0.12474182,19582 -103847,O=C(Cn1c(NCCO)nc2ccccc21)N1CCN(Cc2ccccc2)CC1,0,0.24952129,11356 -103898,Clc1ccc2nc(CSc3ncn[nH]3)cn2c1,0,0.22644843,12661 -103911,CC(=O)Nc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.17590693,15925 -103919,CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1,0,0.28002572,9803 -103942,Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1,0,0.62727356,1775 -103955,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1,0,0.30973956,8603 -103957,O=C(CSc1ncn[nH]1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.28471673,9595 -103962,CC(=O)N1CCN(CCN2C(C)=CC(=C(C#N)C#N)C=C2C)CC1,0,0.22843081,12552 -103975,NC(=O)c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,0,0.43220428,4923 -104036,CN=C(Nc1ccc(C(=O)OC)s1)c1ccc(Cl)cc1,0,0.44183263,4721 -104048,Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1CC1CCCO1,0,0.050144013,23329 -104058,NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.42307281,5123 -104089,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccccc1,0,0.12500256,19573 -104092,Cc1c(-n2c(SC(C)C(=O)NC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.08047327,22333 -104099,O=P(CCO)(c1ccccc1)c1ccccc1,0,0.3528015,7067 -104138,N#Cc1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.11780363,20079 -104144,CC1Cc2ccccc2N1C(=O)/C=C/c1cccc(F)c1,0,0.67287165,1342 -104159,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)C2CC=CCC2C1=O,0,0.12793647,19337 -104161,Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C,0,0.15799598,17213 -104163,CC(C)NC(=O)COc1nncc2ccccc12,0,0.15016562,17760 -104176,CC(=O)c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.46070072,4348 -104189,CCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)C1CCS(=O)(=O)C1,0,0.12195453,19793 -104192,C/C(=N\n1cnnc1)c1ccc(C#N)cc1,0,0.09728804,21444 -104219,CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C,0,0.31212252,8495 -104259,CCNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.22255248,12889 -104264,COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.1504149,17736 -104265,O=C(CNC(=O)c1ccc(Br)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.17297673,16142 -104278,Brc1ccccc1/C=N/Nc1ccccn1,0,0.37866077,6274 -104303,C/C(=N\N1CCN(C)CC1)c1ccc(Cl)c(Cl)c1,0,0.24004325,11899 -104334,COC(=O)c1ccc(CSc2nnc3nc(C)cc(C)n23)cc1,0,0.14008957,18461 -104336,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.12157552,19824 -104341,COc1ccc(CCNC(=O)[C@@H](NC(N)=O)C(C)C)cc1,0,0.07992652,22360 -104348,COc1cc(COCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC,0,0.38747936,6021 -104357,O=C(COC(=O)/C=C/c1ccccc1Cl)NC1CCCCCC1,0,0.16984357,16370 -104362,CN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCS(=O)(=O)C1,0,0.14580125,18071 -104363,CN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)C1CCS(=O)(=O)C1,0,0.18779919,15091 -104376,COC(=O)c1ccccc1NC(=O)CN(C)Cc1ccccc1,0,0.14290054,18281 -104382,COc1ccccc1NC(=S)NNC(=O)c1ccncc1,0,0.111476295,20530 -104383,COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.16375728,16774 -104395,O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1,0,0.52792907,3149 -104410,CC(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.12522133,19554 -104442,COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1,0,0.08736213,21995 -104473,CCCCn1c(N)c(NCc2ccccc2OC)c(=O)[nH]c1=O,0,0.21138643,13496 -104475,O=C(COC(=O)/C=C/c1ccccc1)NCc1ccccc1Cl,0,0.1786323,15735 -104497,CCCNC(=O)COc1ncnc2sccc12,0,0.13530561,18785 -104523,C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3599816,6855 -104536,CCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl,0,0.3712607,6486 -104538,CCOC(=O)c1cc(NC(=O)Nc2cc(C)ccn2)c(C)nc1C,0,0.4064713,5516 -104542,CCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1,0,0.14678225,17979 -104564,O=C1CN(C(=S)Nc2ccc(OC(F)F)cc2)CCN1,0,0.11834653,20048 -104580,CC(C)CCNC(=O)NC(=O)CSc1ncccn1,0,0.08472032,22118 -104599,Cc1cccc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.12869556,19280 -104605,S=C1NC2CCCCC2N1,0,0.20149845,14145 -104608,CCOC(=O)c1ccc(N=c2scc(C)n2CC)cc1,0,0.2901818,9369 -104621,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)c1,0,0.052001964,23296 -104624,CC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1,0,0.37697822,6330 -104649,C=CCNC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.14410126,18195 -104661,CC(C)CNC(=O)CO/N=C/c1ccccc1Cl,0,0.23373628,12235 -104664,O=C(CC1SC(=NCC2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.24867637,11407 -104665,CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.12918004,19242 -104673,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C)o1,0,0.33010125,7826 -104681,COc1ccc(CNC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.21023549,13572 -104683,COc1ccccc1NC(=O)CCc1nc2ccccc2s1,0,0.45314017,4499 -104699,CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O,0,0.04473383,23407 -104707,CCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O,0,0.1295029,19215 -104709,O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl,0,0.17274612,16156 -104710,CCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1918584,14806 -104717,COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O,0,0.16480024,16716 -104737,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F,0,0.05254395,23286 -104745,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.08679231,22022 -104768,CNCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09557712,21546 -104799,COC(=O)CCCCNC(=O)Nc1ccccc1,0,0.09506064,21570 -104806,O=C1NC(c2ccccc2)=CC(c2ccccc2)N1,0,0.45600805,4440 -104809,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1,0,0.58573604,2342 -104829,COCc1cnc(C)nc1N,0,0.2110737,13518 -104850,Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)(Cl)Cl)cc1F,0,0.20515403,13908 -104858,NC(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1,0,0.10975388,20649 -104879,CCOC(=O)c1c(NC(=O)/C(=C(\[S-])Nc2ccc(C(C)=O)cc2)[n+]2ccccc2)sc(C(=O)N(CC)CC)c1C,0,0.54937243,2810 -104881,Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)cccc1[N+](=O)[O-],0,0.28681874,9517 -104883,Cc1cc(C)c([N+](=O)[O-])cc1NCC(=O)N1CCN(c2ccccc2)CC1,0,0.22068404,12988 -104891,CC(C)CNc1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17341146,16096 -104907,CN1/C(=C\C=C(C#N)C#N)C(C)(C)c2ccccc21,0,0.62217736,1839 -104950,O=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1Cl,1,0.14024857,18448 -104987,CC(C)C(C(=O)NC1=NCCS1)c1ccc(Cl)cc1,0,0.21213593,13454 -104991,Cc1ccc2cc(CCl)c(Cl)nc2c1,0,0.797333,427 -104996,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.11957005,19960 -105023,CC(C)Cn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O,1,0.14996944,17774 -105049,CC1CC(OCC(O)C[N+]2(C)CCOCC2)CC(C)(C)C1,0,0.2292508,12511 -105077,Cc1ccc(NC(=O)CN(C)CC(=O)NC2CCCc3ccccc32)cc1,0,0.15471822,17448 -105085,CCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccc(OC)cc1,0,0.2783089,9887 -105094,COc1ccc(CCNC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.10649747,20851 -105118,CN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1,0,0.36566123,6653 -105124,N#C/C(=C\c1ccco1)C(=O)NCc1ccccc1,0,0.45476097,4465 -105128,Cc1cc(NC(=O)CCl)n(-c2nc3ccccc3s2)n1,0,0.6997776,1108 -105146,C=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.22818604,12563 -105197,CNC(=O)NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C,0,0.06913558,22832 -105199,Cc1ccc(/C=N/NC(=O)NC2CCCCC2)o1,0,0.21986532,13048 -105210,C=CCNC(=S)N/N=C/c1ccc(C)s1,0,0.32380575,8037 -105215,O=[N+]([O-])c1ccc(/C([O-])=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1,0,0.27138767,10241 -105230,CCOc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.62307376,1825 -105246,CC(CC(=O)Nc1ccccc1)n1ccnc1,1,0.16438307,16741 -105253,Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12,0,0.47470453,4058 -105254,CCCCn1c(=O)c(CCC(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21,0,0.10943799,20677 -105279,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(C)cs2)c1C,0,0.47751525,4017 -105280,CCCOc1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,0,0.5968384,2180 -105314,COc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.3081745,8676 -105322,CN(C)C(CNc1ncnc2sccc12)c1ccccc1,0,0.39663953,5775 -105323,O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2,0,0.11082733,20568 -105332,CC(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c1,0,0.096350655,21499 -105358,CC(=O)Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.5250024,3197 -105361,COc1ccccc1N1CCN(CC(O)COCc2cccs2)CC1,0,0.28819722,9454 -105377,COCCNC(C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1,0,0.23341635,12249 -105396,CN(C)C(CNC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.13850357,18564 -105400,COc1ccc(-c2nc(CCl)cs2)cc1OC,0,0.5203994,3265 -105408,CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1,0,0.24551928,11587 -105421,CCN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O,0,0.5361961,3012 -105430,CCOP(=O)(OCC)C(NC(=O)/C=C/c1ccc(OC)cc1)c1ccccc1,0,0.46498924,4257 -105445,COP(=O)(OC)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.56039315,2678 -105489,CCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.06789313,22886 -105493,COc1ccc(-c2nn(-c3ccccc3)cc2N)cc1,0,0.556501,2725 -105497,C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1O,0,0.5024293,3539 -105509,CCOC(=O)C1CCN(c2nc3ccccc3n2CC(=O)c2ccccc2)CC1,0,0.21667717,13202 -105550,Cc1sc2ncnc(NCCCN3CCCC3=O)c2c1C,0,0.34975234,7163 -105570,C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14861643,17844 -105578,NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.18640085,15191 -105580,CC(=O)Nc1ccc(OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.14396223,18201 -105584,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-],0,0.37838575,6286 -105616,NC(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.12863337,19288 -105641,Cc1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2761061,9992 -105674,Cc1cccc(OP(N)(N)=O)c1C,0,0.24883683,11397 -105687,CC(=O)Nc1ccc(C(=O)Cn2c3[n+](c4c(F)c(F)ccc42)CCCCC3)cc1,0,0.52730054,3162 -105713,CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1Cl,0,0.10012978,21250 -105723,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.2422875,11764 -105744,CC(OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.20209505,14112 -105758,Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O,1,0.60921943,1997 -105763,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Br)cc1,0,0.18022434,15616 -105789,COCCNC(=O)CSc1ccccc1C(=O)NCC1CCCCC1,0,0.14059037,18433 -105849,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(Cl)s1,0,0.48794976,3794 -105861,Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.18750927,15105 -105869,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1[N+](=O)[O-],0,0.33723125,7596 -105871,COc1ccc2ccccc2c1/C=N/N1C(=O)CSC1=S,0,0.54795563,2836 -105873,CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C,1,0.8102294,363 -105880,O=C(COC(=O)/C=C/c1ccco1)NCCN1C(=O)CSC1=O,0,0.052832056,23282 -105896,O=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1,0,0.77310884,564 -105909,CC(C)NC(=O)NC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.11065053,20580 -105952,N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.089925125,21857 -105981,O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1,0,0.16298814,16834 -106004,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1,0,0.16601934,16640 -106006,Cc1ccc(SCC(=O)c2ccc[nH]2)cc1,0,0.35860914,6892 -106017,N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F,0,0.15363513,17526 -106019,CC(=O)N1CCN(CC(=O)Nc2sccc2C#N)CC1,0,0.13074042,19117 -106035,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCN(C)C,0,0.2055325,13883 -106044,CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.14885828,17832 -106055,O=C(COc1cccnc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.44799712,4600 -106064,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.41338187,5354 -106078,COCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21,1,0.72815,872 -106095,CC1=C(C(=O)N2CCOCC2)C(c2cc(C)ccc2C)NC(=S)N1,0,0.20058624,14195 -106102,COc1ccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)cc1OC,0,0.6358898,1692 -106128,COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2Cl)c1,0,0.24504752,11612 -106130,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.050956003,23313 -106158,Cn1ccnc1Sc1ccccc1[N+](=O)[O-],0,0.21195301,13468 -106179,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC,0,0.1083684,20740 -106182,O=C(COc1ccc(Cl)cc1)NCCc1ccccn1,0,0.121267855,19851 -106201,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O,0,0.17836136,15755 -106219,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.09984211,21279 -106237,CCCCc1ccc(NC(=O)c2cnccn2)cc1,0,0.29423267,9200 -106244,Cc1ccc(C)c(OCc2n[nH]c(=S)o2)c1,0,0.24417117,11650 -106272,CN1CCC(N(C)C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1,0,0.5309052,3106 -106284,CCC(C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1,0,0.05513484,23230 -106289,COc1cccc(CNC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.08119054,22290 -106294,CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.0827064,22225 -106300,COc1cccc(N2CCN(C(=O)CSc3ccc(F)cc3)CC2)c1,0,0.3436125,7371 -106308,O=C1NC2(CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.20553793,13882 -106318,COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C,0,0.24370569,11677 -106338,CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.36280176,6734 -106357,O=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.024414103,23527 -106360,CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1-c1ccccc1,1,0.42402506,5106 -106373,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.12817866,19322 -106431,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.6277187,1769 -106455,CN(C(=O)COc1ncnc2sccc12)c1ccccc1,0,0.2808945,9771 -106462,COc1ccc(/C=C/C(=O)O/N=C(\N)c2cccnc2)cc1OC,0,0.4156223,5299 -106469,C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.11260409,20451 -106495,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.16186869,16918 -106498,CC(NCC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(Cl)cc1Cl,0,0.21102306,13522 -106501,O=C(COc1ccc(Br)cc1Br)NC1CCCC1,0,0.26032975,10805 -106509,CC(=O)Nc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)cc1,0,0.17859748,15739 -106523,Cc1csc(SCC(=O)NC(=O)NC(C)(C)C)n1,0,0.10721935,20813 -106526,CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1,0,0.16779232,16513 -106553,O=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1,0,0.09336012,21671 -106554,CN=c1sc(C(=O)Nc2ccccc2)c(C)n1C,0,0.3209506,8150 -106575,O=C(O)COCc1nc2ccccc2s1,0,0.21105748,13519 -106595,Cc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1,0,0.17528464,15971 -106600,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1,0,0.19175206,14812 -106604,Cc1nc(-c2cccs2)sc1C(=O)O,0,0.20972437,13595 -106609,O=C(O)c1csc(-c2cccc(Cl)c2)n1,0,0.22248022,12894 -106618,O=C(O)CCC(=O)c1ccc2c(c1)CCCC2,0,0.26695615,10447 -106642,COc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.08243549,22239 -106648,CC(C)CN(CC(C)C)C(=O)COc1ccccc1C(N)=O,0,0.18552434,15250 -106659,CC(C)(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.2061543,13832 -106664,CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2,0,0.1408923,18417 -106676,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.06866779,22857 -106686,FC(F)(F)c1ccc(NC2=NCCC2)cc1,0,0.2429183,11728 -106691,CCC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.11153508,20525 -106698,O=C(CSc1nc2ncc(Cl)cc2[nH]1)NCCc1ccc(F)cc1,0,0.3037522,8849 -106700,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1F,0,0.12335011,19691 -106732,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2c(c1)CCC2,0,0.15597658,17358 -106739,COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccco1,0,0.39798015,5734 -106751,CC1CCCC(NC(=O)COC(=O)CCc2ccccc2)C1C,0,0.059890922,23126 -106776,COc1cc(OC)c(NC(C)C(=O)NCc2ccccc2)cc1Cl,0,0.29319286,9247 -106789,C/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1,0,0.1435952,18227 -106815,CC1CCc2sc(C(=O)NN)cc2C1,0,0.5889682,2292 -106844,O=C(CN1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.18691644,15149 -106847,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1,0,0.08149381,22280 -106859,O=C(c1cccnc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.12015972,19918 -106897,Cc1cc(NC(=O)CSc2nncn2-c2ccccc2)no1,0,0.13825287,18586 -106922,CCOC(=O)C(=NCC1CCCO1)NNc1ccccc1Cl,0,0.22840598,12555 -106926,Brc1ccc(-c2n(-c3ccccn3)c3ccccc3[n+]2-c2ccccn2)cc1,0,0.7027506,1088 -106948,CN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1ccccc1,0,0.3559541,6975 -106953,CC(=O)N(c1nc(/C=C\C(=O)O)cs1)c1ccccc1F,0,0.204596,13951 -106971,CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(SC)cc1OC,0,0.16998112,16358 -106974,O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN(CCO)CC1,0,0.2666831,10465 -106986,COc1ccc(-c2cc(C(=O)O)sc2C)cc1,0,0.32742515,7910 -107027,CCOc1cccc2cc(C(C)=O)oc12,0,0.30717066,8709 -107049,O=C(N/N=C/c1ccc[nH]1)c1ccccc1OCc1ccc(F)cc1,0,0.57724845,2453 -107055,Cc1cc(C)nc(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1,0,0.4047164,5555 -107060,COc1ccc(C2N(c3ccc4c(c3)OCCO4)C(=O)C2(F)F)cc1OC,0,0.4233244,5120 -107064,CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1N1CCOCC1,0,0.3786841,6272 -107068,Fc1ccccc1/C=N/n1cc(-c2ccccc2)[nH]c1=S,0,0.5169123,3311 -107112,CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2c1=O,0,0.14007404,18463 -107114,COc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.29962614,9001 -107173,Oc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1,0,0.3143741,8417 -107176,C=C(C)CNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.104736365,20955 -107177,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O,0,0.11887966,20007 -107190,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,1,0.062922105,23040 -107199,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1,0,0.13385236,18880 -107201,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O,0,0.6951743,1139 -107205,COc1ccccc1-n1c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)c3cc(F)ccc3O)cnc21,0,0.46596688,4227 -107208,O=C(c1ccc(F)cc1F)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.10861914,20725 -107212,Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2,0,0.36377934,6706 -107215,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.1689534,16431 -107231,Cc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12,0,0.27647486,9974 -107239,COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1,0,0.6310403,1739 -107270,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.17986023,15644 -107288,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccccc1OC,0,0.16082448,17021 -107294,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.15310091,17553 -107327,COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.41668686,5275 -107346,COc1ccccc1N1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.14257103,18307 -107352,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(F)c1,0,0.111276045,20543 -107382,O=C(COC(=O)c1ccc[nH]c1=O)NCCc1ccc(F)cc1,0,0.071102716,22754 -107384,O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F,0,0.27753603,9915 -107389,O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12,0,0.59769946,2166 -107390,COc1ccc(S(=O)(=O)NC(CCSC)C(=O)NC2CCCCC2)cc1,0,0.09732896,21441 -107391,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.24345392,11699 -107411,O=C(O)Cc1csc(-c2ccccc2)n1,0,0.18273617,15430 -107412,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.12099582,19869 -107417,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.11875642,20019 -107419,Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C,0,0.29950625,9011 -107443,CCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.21018,13574 -107445,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.06555104,22965 -107464,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1ccccc1,0,0.15943383,17127 -107465,COCC(C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.07641182,22541 -107493,O=C(Nc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.16673817,16579 -107514,Cc1ccc(-n2c(O)c(C=Nc3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)c(C)c1,0,0.56620663,2597 -107526,CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1,0,0.54909176,2814 -107540,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C,0,0.32415646,8024 -107541,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)/C=C/c1cccs1,0,0.35335582,7054 -107560,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1,0,0.090182416,21844 -107564,Cc1ccc(NC(=O)CSc2ncn[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.091219254,21793 -107573,O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.111763485,20507 -107587,CCCn1c(SCC(=O)NCc2ccc(OC)cc2)n[nH]c1=O,0,0.08423295,22155 -107590,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1,0,0.15043543,17733 -107612,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.25756818,10934 -107636,Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.20577982,13866 -107637,O=C(O)/C=C/c1cnc2ccccc2n1,0,0.20651166,13808 -107644,COc1ccc(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.06876544,22848 -107648,O=C(N/N=C/c1ccccc1C(=O)O)c1ccccc1Br,0,0.33052662,7802 -107657,Cc1cc(C(=O)N/N=C(\CCC(=O)O)c2cccs2)c2ccccc2n1,0,0.37924224,6251 -107667,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.18503928,15287 -107678,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.13899158,18525 -107689,COC(=O)c1sc(S(=O)(=O)NCC(=O)O)c(C(=O)OC)c1C,0,0.14325099,18253 -107712,Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.15153304,17654 -107715,CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.07046671,22786 -107717,O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O,0,0.08756097,21986 -107730,COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(C)cs3)nc2c1,0,0.3280889,7890 -107747,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.4130682,5359 -107752,COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.11920088,19984 -107759,COc1ccc(C(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccc(OC)cc2)cc1,0,0.41212356,5388 -107778,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)cc1O,0,0.20095626,14177 -107780,CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.14704147,17964 -107819,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(C)oc2C)c1,0,0.29956615,9003 -107821,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0,0.33401957,7701 -107832,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.11565402,20231 -107844,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.10970065,20655 -107868,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.23735532,12050 -107871,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.11542998,20257 -107882,CC(C)NC(=S)NNc1nc2ccccc2s1,0,0.34256428,7410 -107883,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.094008796,21632 -107885,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.45622683,4435 -107889,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.11542998,20258 -107899,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.18503928,15288 -107908,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.14204739,18338 -107913,CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1,0,0.09037331,21835 -107915,O=C(CSc1ncnc2ccccc12)Nc1ccc2c(c1)OCCO2,0,0.5658005,2603 -107916,CN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.19823222,14355 -107937,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.35733715,6936 -107950,CC(=O)c1ccc(O)c(CSC2=NCCS2)c1,0,0.30920157,8632 -107961,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1,0,0.2869083,9513 -107962,CCC(C)(C)NC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.32980084,7834 -107975,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cn1,0,0.11436725,20328 -107978,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.20700456,13770 -107984,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C1CCS(=O)(=O)C1,0,0.06426673,22998 -107985,COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCC2CCCO2)ccc1C,0,0.26694533,10449 -107987,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.11024251,20606 -107999,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.10387284,21020 -108007,CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.2600778,10820 -108009,NS(=O)(=O)c1cccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.122595645,19747 -108011,CS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.12935577,19227 -108015,CCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1,0,0.32569414,7973 -108024,CN(C)/C=N/S(=O)(=O)c1ccc(Cl)cc1,0,0.30840433,8664 -108035,CNC(=O)c1sc(Nc2cc(C)ccc2C)nc1C,0,0.54772216,2842 -108049,O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccccc1O,0,0.58473927,2361 -108077,CCCC(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.15684366,17303 -108079,CC1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c2C1,0,0.21689932,13192 -108085,CC(C)c1ccccc1NC(=O)CNC(C)c1ccc(F)cc1,0,0.41705912,5265 -108090,CSCCC(NC(N)=O)C(=O)Nc1ccc(C)cc1,0,0.0906116,21821 -108131,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1OC,0,0.22024544,13012 -108181,O=C(O)c1cccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c1,0,0.19027324,14922 -108218,CC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21,0,0.31832245,8246 -108225,Nc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n[nH]1,0,0.16626178,16626 -108233,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.46333858,4294 -108254,Cc1ccccc1S(=O)(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.33822513,7569 -108285,C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)cc1,0,0.45595577,4443 -108288,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1ccc(C(=O)O)cc1,0,0.21323505,13386 -108296,Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1,0,0.31147555,8521 -108297,Cc1ccc(C(=O)COc2nc(C)nc3ccccc23)cc1,0,0.5629495,2648 -108300,COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.07926371,22398 -108334,CNC(=S)N/N=C/c1cc(C)ccc1C,0,0.3225826,8085 -108341,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)n1,0,0.5004747,3575 -108376,Cc1cccc(NC(=O)CCNC(=O)c2ccco2)c1C,0,0.076949894,22510 -108409,CCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC,0,0.1581447,17202 -108436,O=C1CN(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2N1,0,0.37294292,6438 -108448,Cn1ccnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.041036744,23455 -108453,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)N(C)C)c1C,0,0.3439383,7357 -108494,Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.5734853,2500 -108495,Cc1nn(CC(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.3718073,6472 -108504,CCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.21611297,13242 -108510,O=[N+]([O-])c1ccc(CSc2nnc3ccccn23)cc1,0,0.24931511,11367 -108521,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(N)=O)c1C,0,0.10538895,20919 -108532,CC(C)OCCCNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.13463585,18826 -108554,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.11758489,20098 -108587,Nc1nc(SCC(=O)Nc2ccc(Cl)cn2)n[nH]1,0,0.23789355,12024 -108588,CCCn1c(SCC(=O)NCc2ccccc2)n[nH]c1=O,0,0.090836346,21810 -108617,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.15148622,17657 -108624,CCOc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.18662314,15174 -108647,Cc1ccc(C(=O)N/N=C2\CC3CC=CC23)c(C)c1,0,0.26232022,10696 -108649,C/C(=N\NC(=O)c1ccccc1O)c1cccs1,0,0.35690805,6951 -108652,O=C(O)c1cccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)c1,0,0.19163458,14823 -108678,COc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1,0,0.10504763,20943 -108698,COC(=O)c1sc(S(=O)(=O)NC(C)C(=O)O)c(C(=O)OC)c1C,0,0.20135711,14157 -108707,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1,0,0.2589977,10876 -108735,CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1,0,0.09369284,21657 -108751,COc1ccccc1CNC(=O)CSc1nc(C)cs1,0,0.15374885,17514 -108761,CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.09101785,21804 -108765,Cc1noc(C)c1C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.3443669,7338 -108772,CCOC(=O)c1cc(C#N)c(SCC(=O)O)[nH]c1=O,0,0.19004194,14939 -108789,Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3CC2C(=O)O)c1,0,0.17225207,16206 -108794,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2ccccc2)cc1,0,0.13378538,18886 -108797,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1,0,0.24916825,11376 -108798,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.12296175,19719 -108813,COc1ccc(C(C)=O)cc1COc1ncnc2ccccc12,0,0.5024272,3540 -108815,O=C(c1ccc2ncsc2c1)N1CCN(c2ccccc2Cl)CC1,0,0.61528796,1916 -108823,COc1cc(NC(=O)COC(=O)C=C(C)C)c(C)cc1[N+](=O)[O-],0,0.32331955,8056 -108852,COCCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nnc1-c1ccncc1,0,0.16064315,17035 -108888,O=C(NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.14273077,18292 -108896,COc1ccc(C(CNC(=O)c2cc(F)c(F)c(F)c2F)N2CCOCC2)cc1,0,0.39020988,5942 -108910,Cc1ccc(-n2nnnc2SCC#N)cc1,0,0.21243177,13428 -108924,O=C(COC(=O)c1cccnc1Cl)NCC1CCCO1,0,0.07943084,22391 -108932,CCOc1ccccc1N(C(=O)c1ccccc1Cl)C1=NC(C)(C)CS1,0,0.48993686,3758 -108933,COc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)c1,0,0.12729298,19400 -108966,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N(C)C,0,0.16913316,16420 -109000,CN(c1ccc(OCC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.1957957,14538 -109003,O=C(COC(=O)c1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.107621506,20789 -109006,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1,0,0.31627506,8333 -109017,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(N)=O,0,0.16340621,16804 -109022,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1,0,0.23834153,11992 -109030,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O,0,0.050905515,23314 -109047,Cc1nn(C)c(C)c1/C=C/C(=O)O,0,0.13840388,18573 -109051,COc1cc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc(OC)c1,0,0.26293308,10661 -109064,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C,0,0.39951003,5702 -109066,COc1cccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.1972232,14421 -109068,COc1cccc(C2=NNC(=NCc3ccccc3)SC2)c1,0,0.57627743,2463 -109073,COc1ccc(OC)c(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)c1,0,0.25219265,11201 -109094,CC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,0,0.19127922,14846 -109101,COc1ccc2c(CC(=O)Nc3ccc(OC)nc3)coc2c1,0,0.35566923,6981 -109106,COc1cc(Cl)c(C)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.3050137,8802 -109112,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1,0,0.5904917,2272 -109116,O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccccc2F)CC1,0,0.22993651,12475 -109120,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.2211657,12964 -109127,CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1,0,0.11241201,20463 -109139,Cc1ccc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)o1,0,0.07590727,22563 -109142,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1,0,0.55607504,2731 -109160,COc1ccc2c(=O)c(Oc3ccc(C(=O)O)cc3)c(C(F)(F)F)oc2c1,0,0.41972682,5212 -109163,COc1ccc(-c2onc(C)c2-c2cscn2)c(O)c1,0,0.5388191,2973 -109170,CC(C)c1ccccc1-n1cc[nH]c1=S,0,0.3728039,6443 -109172,CCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.3112911,8534 -109213,COc1cccc(CN(C)C(=O)c2cccnc2SC)c1OC,0,0.1900995,14937 -109216,CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)Cc1ccc(C(C)(C)C)cc1,0,0.24417925,11649 -109227,CC1(c2ccccc2)NC(=O)N(CC#N)C1=O,0,0.14353856,18232 -109232,CC(=O)c1sc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc1C,0,0.3264646,7950 -109253,CCCNC(=O)CN(C)CC(=O)Nc1ccccc1C#N,0,0.06297202,23036 -109262,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccc(Br)cc1,0,0.16077797,17026 -109281,N#CCCn1cc(C(=O)O)c(-c2cccs2)n1,0,0.10428336,20984 -109283,COc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1OC,0,0.3473689,7242 -109311,Cc1cc(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1,0,0.50857085,3437 -109312,Cc1cc(N/C(=N/S(=O)(=O)c2cc(F)ccc2F)c2ccccc2)n(-c2ccccc2)n1,0,0.5610145,2666 -109330,COc1ccc(-c2csc(-c3cccs3)n2)cc1OC,0,0.60559905,2055 -109333,Cc1ccc(NC(=O)CCc2nc3ccccc3s2)c(O)c1,0,0.6381816,1657 -109337,CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.31100723,8548 -109347,COc1ccc(/C=C/C(=O)N2CCNC(=O)C2)c(OC)c1,1,0.4476775,4610 -109360,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccco2)c1,0,0.045719963,23393 -109376,Cc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)Nc1ccccc1-c1ccccc1,0,0.30853873,8660 -109382,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.3446429,7327 -109459,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.049910035,23334 -109462,C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.27641475,9977 -109465,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.11764426,20094 -109491,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.27052405,10275 -109506,COc1cccc(CC(=O)Nc2nc(C)cs2)c1,0,0.21490714,13302 -109507,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccccc2)c1,0,0.11607423,20209 -109524,CSCCC(N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O,0,0.17250298,16176 -109559,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)O)cc2)C1,0,0.080588,22324 -109565,COc1cccc(/C=C(\C(=O)O)c2ccccc2)c1,0,0.38534448,6078 -109582,CSc1nc2ccccc2nc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.59279597,2239 -109596,Cc1ccc(-n2ccnc2SCC(=O)O)cc1C,0,0.11615576,20205 -109612,CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc(O)cc1,0,0.3947786,5831 -109628,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.14727251,17944 -109644,C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.1831656,15402 -109649,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c(OC)c1,0,0.08268962,22227 -109652,Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.18230988,15466 -109777,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3=NCCS3)cc2)cc1,0,0.11800634,20070 -109783,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccc(F)cc2)cc1,0,0.17775209,15794 -109787,COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1,0,0.39590472,5794 -109797,Cc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.19552968,14555 -109816,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCCOc1cccc(Cl)c1,0,0.27313307,10156 -109819,Cc1cnc(NC(=O)c2cc3ccccc3o2)s1,0,0.51545745,3329 -109820,CCOc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1,0,0.2712301,10249 -109832,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F,0,0.04700696,23373 -109835,Cc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1,0,0.5252761,3192 -109849,CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccccc1OC,0,0.45590043,4444 -109861,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncnc2ccccc12,0,0.22953415,12495 -109904,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CSCC(=O)O)CC2,0,0.14493982,18134 -109907,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.14821672,17876 -109916,Cc1cccc(C(=O)OCC(=O)NCC(C)C)c1O,0,0.10592013,20890 -109924,CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1,0,0.06995254,22806 -109948,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.26115507,10758 -109956,O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl,0,0.5341989,3048 -109959,Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1,0,0.17654465,15887 -109972,CN(C)C(=O)COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1,0,0.17969051,15662 -109985,O=S(=O)(c1ccc(Cl)cc1)N1CCNCC1,0,0.35270733,7072 -109987,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.3427916,7402 -109999,O=C(O)c1nn(CCSc2ccccc2F)c(=O)c2ccccc12,0,0.17985912,15645 -110020,CCOC(=O)c1c(/N=C/C2=C(O)CC(C)(C)CC2=O)sc(C(C)=O)c1C,0,0.41046503,5434 -110023,CC[N+](CC)(CC)CC(=O)Nc1ccc(SC(F)F)cc1,0,0.25977263,10838 -110026,COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,0,0.7154987,976 -110084,CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O,0,0.102311365,21097 -110089,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,0,0.22189732,12920 -110107,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,0,0.11688484,20146 -110130,CC(C)(C)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1585205,17189 -110143,CC(C)=CC(=O)OCC(=O)Nc1cc(C)ccc1C,0,0.19715978,14428 -110151,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.09723964,21445 -110155,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)o2)no1,0,0.11922115,19982 -110159,O=C(NC1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11578173,20227 -110169,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C,0,0.24075806,11851 -110181,C=CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C(F)(F)F,0,0.08966016,21867 -110186,Cc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)[nH]c(=O)c23)cc1,0,0.8325308,256 -110197,CC(=O)Nc1ccc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.23873398,11967 -110206,NNC(=O)c1sc(-c2ccccc2)cc1N,1,0.42142788,5166 -110221,O=C(O)CCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.24774474,11455 -110242,COc1ccc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)cc1,0,0.8423757,214 -110252,O=c1[nH]c(CN2CCOCC2)nc2cc(Cl)ccc12,0,0.3573889,6933 -110280,Cc1ccc(C)c(OCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1,0,0.5031663,3525 -110281,O=C(O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.08296412,22213 -110285,CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.789686,468 -110294,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.24147217,11805 -110296,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(OC)c2O)cc1OCC,0,0.23566502,12144 -110303,Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O,0,0.21656401,13205 -110323,CCC(C)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,1,0.22480159,12753 -110325,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1,0,0.44504204,4657 -110341,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCCCn1ccnc1,0,0.18894812,15017 -110343,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1O,0,0.571771,2519 -110362,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.16432048,16744 -110466,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2163746,13224 -110507,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1F,0,0.113909535,20365 -110508,O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1,0,0.22402234,12799 -110509,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17936397,15681 -110522,O=C(O)CNC(=O)c1ccccc1Br,0,0.12784608,19344 -110545,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCCc2ccc(F)cc2)cc1,0,0.13992052,18472 -110587,O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(N2CCOCC2)cc1,0,0.31084332,8555 -110589,CCc1ccc(NC2=NCC(c3ccccc3)S2)cc1,0,0.3771759,6322 -110610,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,0,0.5007733,3566 -110624,CCOc1ccc(C(C)NC(=O)Cc2ccccc2F)cc1OCC,0,0.28044105,9789 -110625,CC(Sc1nncn1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.07415199,22625 -110630,COc1cccc(CN(C)CC(=O)Nc2ccccc2C(C)C)c1,0,0.3075902,8697 -110642,CC(Cc1ccccc1)NCc1ccccc1O,0,0.3236876,8042 -110643,CCn1c(O)c(N=NC(=O)Cc2csc(N3CCOCC3)n2)c2ccccc21,0,0.34521684,7310 -110654,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccccc2F)c1,0,0.3541039,7025 -110658,CCN(CC)S(=O)(=O)c1ccc(=O)[nH]c1,0,0.18228841,15469 -110660,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.32755727,7905 -110661,CCN(CC)S(=O)(=O)c1ccc(C)c(N=C=S)c1,0,0.29148117,9320 -110664,COc1ccc(CCNC(=O)COC(=O)C2CC2)cc1,0,0.047280774,23368 -110668,COCCCNc1nc2ccccc2[nH]c1=O,0,0.21615191,13240 -110673,N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.07403869,22628 -110682,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.1253382,19540 -110705,CC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.21801376,13126 -110708,CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.122003116,19790 -110721,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccc(F)cc1,0,0.50094783,3564 -110730,Cc1ccccc1C(=O)NCC(=O)O,0,0.12215281,19774 -110743,N#C/C(=C\c1ccccc1)C(=O)NCCN1CCOCC1,0,0.329832,7832 -110751,CCCCc1nc2ccccc2[nH]1,0,0.2545122,11068 -110753,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NCC1CCCO1,0,0.25684813,10964 -110757,Clc1ccccc1-c1nc(/C=N/N2CCOCC2)c2ccccn12,0,0.47994283,3969 -110763,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.0900573,21849 -110777,O=C(/C=C/c1ccccc1)NNc1ccc(Cl)cc1,0,0.72985953,858 -110793,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.19346742,14688 -110795,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1C,0,0.11771533,20090 -110807,CCOC(=O)c1ccc(S(=O)(=O)NCCN(CC)CC)cc1,0,0.110077254,20615 -110812,CC(=O)N/N=C/C1=CCC2CC1C2(C)C,0,0.38891023,5978 -110834,O=C(O)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.2732326,10150 -110837,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.119326375,19976 -110840,CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.6272069,1776 -110843,O=C1CCCN1CCCNS(=O)(=O)c1cccc(F)c1,0,0.057618055,23179 -110848,O=S(=O)(c1ccccc1)N1CC=C(c2ccccc2)CC1,0,0.52245414,3233 -110858,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16362993,16785 -110870,Cc1cc(C)c(C(=O)COC(=O)c2cccnc2Cl)c(C)c1,0,0.34615698,7274 -110896,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(C#N)c2)c1,0,0.19279791,14731 -110930,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl,0,0.22969554,12488 -110946,N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.07999191,22357 -110958,Cn1ncnc1SCc1cn2cccnc2n1,0,0.10490648,20950 -110963,O=c1cc(NCc2ccccc2)nc2ccccn12,0,0.34376147,7365 -110982,Cc1c(Cl)cccc1NC(=S)N(C)CCC#N,0,0.17100452,16300 -110985,CCOc1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1OCC(=O)N1CCCCC1,0,0.15852179,17188 -111016,Cc1ccc(F)cc1NC(=O)CSc1ncccn1,0,0.14243871,18315 -111023,Cc1ccc2nc(C)cc(C(=O)Nc3nccs3)c2c1,0,0.543485,2908 -111024,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1,0,0.12658697,19453 -111044,Cc1cc(NC(=O)COC(=O)c2cccc(O)c2)no1,0,0.12881634,19268 -111046,O=S1(=O)N=C2CCCCCN2C(c2ccc(F)cc2)N1,0,0.287555,9486 -111053,CCOc1ccc(N=Nc2c(C)noc2C)cc1,0,0.3535907,7047 -111084,CN(CC(=O)NCCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.05297152,23279 -111108,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.26186806,10721 -111115,CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.0748564,22595 -111134,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCCC1,0,0.28844348,9445 -111141,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1,1,0.11757654,20100 -111147,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)O)cc1,0,0.26451764,10580 -111157,Cc1csc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)n1,0,0.14507614,18126 -111162,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08049474,22330 -111166,O=C(c1ccc(Cl)cc1)N1CCCCC(Cl)C1=O,0,0.252343,11197 -111183,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(O)cc2)c1,0,0.26943567,10329 -111215,CCCNC(=O)NC(=O)CSc1nc(C)cs1,0,0.11584752,20217 -111223,NNC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14425848,18188 -111228,COCCNC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.4717288,4104 -111246,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.09794731,21401 -111249,CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.14717622,17954 -111265,COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)cc1,0,0.23254023,12308 -111267,CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1C,0,0.5839803,2373 -111275,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2ccccc2n1,0,0.5522428,2780 -111301,COCCN1C(=O)CC(NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O,0,0.07864611,22428 -111312,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC(C)CC2)cc1,0,0.06183375,23075 -111326,Cc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1,0,0.26542225,10530 -111345,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)cc1,0,0.08947952,21877 -111366,COc1cc(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(OC)c1OC,0,0.39758396,5748 -111380,Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.18051518,15593 -111382,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.11902641,19996 -111385,COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1,0,0.4686717,4176 -111405,N#Cc1ccccc1OCC(=O)N1CCc2ccccc2C1,0,0.1290853,19252 -111410,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.09253182,21724 -111421,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncs1,0,0.115056,20279 -111449,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.030999407,23511 -111468,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,0,0.19171134,14817 -111476,COc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.18009283,15624 -111488,CCCCN(C)CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.12423164,19622 -111489,CCCN(CCC)CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.19438605,14632 -111532,CCn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21,0,0.34763426,7238 -111549,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.05156744,23304 -111550,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21,0,0.27447608,10077 -111598,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.24079461,11846 -111601,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.1581938,17201 -111623,Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.19434924,14636 -111629,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1O,0,0.4628514,4302 -111650,Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.19434132,14637 -111681,Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1,0,0.31605962,8344 -111700,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2,0,0.18817526,15060 -111704,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1,0,0.19534515,14565 -111708,Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)nc1,0,0.4685298,4179 -111709,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.119477704,19967 -111732,CCOC(=O)N1CCC(Nc2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1,0,0.18991633,14950 -111771,CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC,0,0.24921821,11374 -111790,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.4197536,5211 -111801,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1,1,0.3279337,7893 -111812,COc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23607843,12117 -111838,COc1cccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1,0,0.3377299,7582 -111842,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OC)c(OC)c4)c3C2=O)CC1,0,0.10139339,21160 -111850,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.32109103,8143 -111869,COc1ccccc1-c1nc2n(n1)C(c1cccs1)C(C(=O)Nc1cccnc1)=C(C)N2,0,0.35846925,6900 -111908,COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1,0,0.52930504,3127 -111911,C=CCc1cc(OC)ccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1,0,0.15740563,17260 -111945,CCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1,0,0.18873124,15032 -111951,COc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl,0,0.40006617,5682 -111958,COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.23185809,12358 -111962,CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1ccccc1OC,0,0.42084917,5181 -111974,COC(=O)C(CC(C)C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.2888234,9421 -111984,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F,0,0.121182784,19862 -111996,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(F)c3)ccc21,0,0.23255122,12306 -112022,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1,0,0.1391916,18509 -112034,COc1ccc(C2C(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1,0,0.3890353,5971 -112037,COc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccccc5)C4)nc32)cc1,0,0.32528782,7992 -112048,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccccc1,0,0.35162783,7112 -112049,O=C(CNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1,0,0.15460569,17460 -112056,O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.099780664,21284 -112060,CCOC(=O)N1CCN(C(=O)C2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1,0,0.14648242,18006 -112064,O=C(Nc1ccc(Br)cc1F)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.18275695,15427 -112092,COc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1,0,0.12839943,19306 -112096,COc1cc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc(OC)c1,0,0.21879266,13095 -112116,O=C(COc1ccc(Br)cc1F)N1CCN(c2ncccn2)CC1,0,0.1330655,18939 -112126,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1ccc(OC(F)F)cc1,0,0.091803305,21759 -112131,O=C(CSc1nncs1)NC(=O)NCc1ccco1,0,0.12964527,19211 -112148,COc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1,0,0.17730744,15823 -112161,Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl,0,0.50246197,3538 -112177,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21,0,0.164749,16718 -112200,CCc1cc2c(COC(=O)c3c(C)noc3C)cc(=O)oc2cc1O,0,0.47572386,4042 -112203,CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)n[nH]c1=O,0,0.09002881,21851 -112204,COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07975658,22369 -112206,Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C,0,0.31535354,8366 -112233,NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1,0,0.22335452,12838 -112234,CCOc1ccc(NC(=O)c2cccnc2SC)cc1,0,0.25078595,11272 -112243,CC(=O)NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.11970006,19953 -112257,Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.15339,17534 -112266,COc1ccc(CCNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1OC,0,0.11661908,20166 -112285,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.21508537,13294 -112287,Cn1cnnc1SCc1nnc(-c2ccccc2Br)o1,0,0.16102405,17004 -112288,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)cc2)c1C,0,0.2986,9033 -112300,COc1ccc(CN=C2NN=C(c3ccc(Cl)cc3)CS2)cc1,0,0.77510864,551 -112323,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC,0,0.2825086,9691 -112337,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1,0,0.2963716,9120 -112341,CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1,0,0.45880955,4391 -112362,CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.34023622,7492 -112366,CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1,0,0.49541128,3658 -112381,CCN(CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,0,0.13967977,18487 -112382,CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1,0,0.4462402,4639 -112394,Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)sc2c1,1,0.36728838,6609 -112419,Cc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.27223817,10202 -112432,Oc1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.31522447,8376 -112473,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.134748,18816 -112486,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2Cl)CC1,0,0.39300248,5866 -112509,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.13310227,18937 -112527,COc1ccc(OC)c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1,0,0.4230839,5122 -112530,COC(=O)CNS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)NCC(=O)OC)cc2)cc1,0,0.22744924,12603 -112562,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,0,0.06911443,22834 -112585,CC(OC(=O)C1COc2ccccc2O1)C(=O)N(C)c1ccccc1,0,0.23274902,12290 -112590,CC(C)NC(=O)NC(=O)CSc1nncs1,0,0.1516547,17641 -112610,O=C(CSc1ncccn1)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.1914708,14834 -112615,CCN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1,0,0.44268864,4702 -112630,CCCNC(=O)NC(=O)CSc1nncs1,0,0.12730438,19398 -112632,CCOC(=O)c1sc(N)c(C(N)=O)c1C,0,0.23394492,12223 -112637,O=C(COc1ccc(Br)cc1Br)NC(=O)NC1CCCC1,0,0.20496547,13921 -112650,CC(CN1CCCCC1)C(=O)NN,0,0.25717404,10948 -112671,CC(C)=CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.21390378,13343 -112672,Cc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C,0,0.1542944,17479 -112677,CCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.14481275,18150 -112682,CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCC4)cc1,0,0.3460987,7279 -112684,Cc1c(NC(=O)C(C)Sc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.15535598,17403 -112691,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)o1,0,0.34152848,7450 -112716,C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C,0,0.34717587,7245 -112725,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC,0,0.30911955,8634 -112816,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1,0,0.2774759,9919 -112818,O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.22013134,13020 -112862,Cc1c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCO)c(=O)n(-c2ccccc2)n1C,0,0.12948468,19217 -112900,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17105784,16296 -112901,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.13377671,18888 -112926,CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2,0,0.217387,13163 -112948,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,1,0.53475755,3039 -112956,Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C,0,0.3159444,8347 -112959,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.10424342,20986 -112962,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.199065,14318 -112967,Cc1c(Cl)cnc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c1Cl,0,0.2694743,10324 -112971,O=C(O)CCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1,0,0.09210838,21743 -112982,Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1,0,0.48797685,3792 -112988,C=CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4ccccc4Br)o3)nnc12,1,0.5695117,2540 -112996,Cn1c(SCc2nnc(-c3ccccc3Br)o2)nc2sc3c(c2c1=O)CCC3,0,0.3294097,7846 -112997,CCOc1ccc(NC(=O)CN(C)CC(=O)NC2CCCc3ccccc32)cc1OCC,0,0.16199888,16913 -113028,Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1,0,0.36879507,6558 -113040,CC(=O)Cc1nsc(NC(=O)c2ccccc2F)n1,0,0.19485918,14594 -113081,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.104171224,20993 -113105,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(Br)o1,0,0.19555213,14552 -113122,O=C(N/N=C1\CCS(=O)(=O)c2ccc(F)cc21)c1ccc([N+](=O)[O-])cc1,0,0.31517172,8381 -113150,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1C(=O)c1ccccc1,0,0.14812419,17882 -113190,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.27413103,10094 -113191,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1,0,0.41983953,5210 -113199,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1,0,0.087868966,21964 -113271,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NC1CCS(=O)(=O)C1,0,0.08414403,22156 -113305,CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C,0,0.29184133,9307 -113343,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.5209273,3261 -113362,CN(C(=O)CSc1nnc(-c2cccs2)o1)C1CCS(=O)(=O)C1,0,0.08053693,22326 -113414,NC(=O)c1cc(NC(=O)c2cc(Br)c(Br)s2)cc(C(N)=O)c1,0,0.5303455,3117 -113427,CN(C)CCCNc1ncnc2sc(-c3ccccc3)cc12,0,0.6013898,2117 -113428,N=c1sccn1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.23677883,12079 -113455,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1,0,0.10111905,21179 -113462,CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O,0,0.5964172,2185 -113470,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1OC(F)F,0,0.20194605,14123 -113474,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C,0,0.41916528,5220 -113494,CC(C)CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)C1CCS(=O)(=O)C1,0,0.061140075,23093 -113502,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCCOC,0,0.10472412,20956 -113519,C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1,0,0.32977405,7835 -113538,COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.1789189,15714 -113540,COc1ccc2c(c1)c(=O)oc1cc(O)ccc12,0,0.6250775,1807 -113550,COc1ccc(CC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.113916665,20364 -113600,CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.07294171,22676 -113602,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1,0,0.40292838,5602 -113604,O=C(CNC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)c(F)c1,0,0.19309643,14713 -113605,Nc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)s1,0,0.09537128,21557 -113609,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC)c2)cc1,0,0.09785016,21409 -113610,CC(C)(C)n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21,0,0.45099688,4540 -113620,CC(=O)c1ccc(N2C(=O)[C@@H]3C(CCC(N)=O)NC4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1,0,0.10889798,20709 -113657,CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1,0,0.1337551,18891 -113665,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1,1,0.9459755,9 -113684,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.29728165,9087 -113691,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12,0,0.49637473,3640 -113704,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccn1,0,0.12527768,19549 -113708,CCCCCCn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.48346522,3887 -113721,CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.2496701,11340 -113739,CCOc1cc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)ccc1O,0,0.8752921,113 -113748,CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)C1c1cccnc1,0,0.67585003,1314 -113751,CCCOc1ccc([C@@H]2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC,0,0.51243573,3375 -113792,CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.66677326,1392 -113806,CCCCCC(=O)N1CC2(CC)CN(C(=O)CCCCC)CC(CC)(C1)C2=O,0,0.09751893,21427 -113829,COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1OC,0,0.15932989,17136 -113832,COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.49722445,3629 -113841,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)ccc21,0,0.7470551,732 -113870,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC1CCS(=O)(=O)C1,0,0.09575709,21538 -113878,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1,0,0.16670288,16583 -113901,Cc1ccc(-c2csc(/C(C#N)=C(\O)CCl)n2)cc1,1,0.7612299,648 -113904,Cc1ccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc2c1,0,0.56868654,2553 -113919,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc3ccccc3c2)cc1,0,0.17903516,15706 -113922,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1F,0,0.08452876,22132 -113928,O=C(CCl)Nc1cc2[nH]c(=O)[nH]c2cc1Br,1,0.668149,1380 -113933,CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.13011894,19179 -113972,Cc1noc(C)c1COc1ccc(C(=O)Nc2cccnc2)cc1,0,0.32123,8136 -113977,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.25640893,10982 -114004,COc1ccc(Cc2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1,0,0.5946959,2209 -114007,COc1ccccc1C(=O)CSc1cccc[n+]1[O-],0,0.4139351,5337 -114011,Cc1ccc(NC(=O)CSc2cccc[n+]2[O-])c([N+](=O)[O-])c1,0,0.18856639,15045 -114037,CCOC(=O)C1CCCN(CC(=O)Nc2cc(C)cc(C)c2)C1,0,0.07346257,22650 -114052,CCCn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.3749049,6389 -114060,CC(=O)c1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2031024,14058 -114082,COC(=O)c1ccc(COc2ncnc3sccc23)cc1,0,0.37661844,6349 -114131,C=C(C(=O)O)C(CCCCCC)C(=O)O,0,0.21225466,13446 -114158,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C)[C@H]1CCCO,0,0.39134344,5914 -114196,O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.2903349,9362 -114203,C#CCNC(=O)C1=C[C@@H](C2CC2)[C@H](CCCO)[C@@H](OCC)O1,0,0.25872755,10883 -114209,NC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.37148827,6479 -114221,CN1CCN(C(=O)C2=C[C@H](c3csc4ccccc34)C[C@H](OCCCCO)O2)CC1,0,0.19098349,14875 -114224,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.3402367,7491 -114238,C#CCNC(=O)C1=C[C@H](C)[C@@H](CCCO)[C@H](OCC)O1,0,0.23903292,11946 -114239,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.14190781,18346 -114256,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.2914545,9321 -114287,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.77806395,532 -114301,NC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.39760503,5746 -114323,C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.22445916,12772 -114337,CC(C)C[C@@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O,0,0.29932204,9020 -114370,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1C/C=C/c1ccccc1,0,0.1432843,18249 -114409,FC(F)Oc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.48425713,3876 -114411,O=C(Cc1ccc(Br)cc1)Nc1nc2ccccc2[nH]1,0,0.54114914,2941 -114420,Cn1c(N)c(C(=O)CSc2nnnn2-c2ccccc2)c(=O)n(C)c1=O,0,0.1480196,17888 -114422,Cc1ccc(-c2csc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1,0,0.19111873,14862 -114430,CSc1ncccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.19938567,14290 -114452,CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1,0,0.3154171,8363 -114454,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3Br)ccc12,0,0.27533722,10030 -114469,CC(=O)Nc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.4112648,5413 -114483,NC(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.30519393,8796 -114488,S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1,0,0.81866544,320 -114489,CCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.097549185,21426 -114495,NC1=NC2(CCCC2)N=C(Nc2ccccc2)N1,0,0.19398461,14654 -114498,COc1ccc(-c2nnc(NC(=O)c3cccs3)s2)c(OC)c1,0,0.45800236,4411 -114499,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.49651575,3638 -114520,O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.44273695,4698 -114530,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.29267618,9272 -114538,COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-],0,0.6161667,1906 -114542,CNC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1,0,0.4832579,3893 -114566,CN(CCO)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.5453848,2878 -114568,Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)s1,0,0.29579344,9142 -114596,C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.091226466,21792 -114607,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(F)cc3)ccc21,0,0.26361126,10623 -114619,NC(=O)c1cc2cc(Cl)ccc2o/c1=N/NC(=O)c1cccs1,0,0.43720168,4821 -114627,CN(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.26175764,10728 -114631,Cc1cc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)no1,0,0.55356985,2763 -114644,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)ccc12,0,0.08851328,21933 -114647,CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3s2)cc1,0,0.7053178,1067 -114652,Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cccc1[N+](=O)[O-],0,0.689691,1186 -114656,N#CC(c1nc2ccccc2nc1OCCO)S(=O)(=O)c1ccccc1,0,0.44288018,4695 -114688,C/C(=N\NC(N)=O)c1ccc(Cl)s1,0,0.316311,8330 -114703,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O,0,0.62535024,1803 -114727,CCC(C)C1NC(=O)C(C(C)=O)=C1O,0,0.20332965,14038 -114743,COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC,0,0.21057446,13550 -114749,CC1CCCC(NC(=O)CCC(=O)c2ccc(F)cc2)C1C,0,0.2328799,12280 -114756,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.8330169,252 -114774,COc1ccc(OCC(=O)N/N=C(\C)c2cccs2)cc1,0,0.27747723,9918 -114792,CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14969176,17793 -114795,Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1,0,0.5044522,3506 -114817,CC(=O)c1c(O)cc(O)c(C(C)=O)c1O,0,0.31109968,8544 -114825,CC(C)(O)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,0,0.3795858,6242 -114826,Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-],0,0.13739003,18650 -114888,Cn1nnnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.4766414,4028 -114909,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.27546442,10022 -114921,O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1,0,0.8029087,403 -114937,CC1CCC2(CC1)NC(=O)N(Cc1cc(=O)n3ccsc3n1)C2=O,0,0.10053824,21219 -114941,CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1,0,0.44719562,4620 -114944,Cc1ccc(OCCC(=O)O)cc1,0,0.17317615,16118 -114964,COc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2cccnc2)cc1,0,0.12353188,19669 -114972,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2ccccc2n1,0,0.4820709,3918 -114987,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1,0,0.5084725,3438 -114989,O=C(O)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2c1,0,0.24058188,11866 -115031,CC(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c1,0,0.14309916,18265 -115040,Cc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)[nH]c1=O,0,0.33868626,7555 -115044,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.17688715,15857 -115047,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.3179673,8261 -115055,COc1ccc(OC)c(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)c1,0,0.42832604,5005 -115067,COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.07093942,22764 -115082,N#C/C(=C/c1cn[nH]c1-c1cccc(Br)c1)C(=O)O,0,0.6107102,1972 -115090,CCOc1ccc2oc(C(=O)O)c(C)c2c1,0,0.22475787,12754 -115093,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc2c(c1)OCO2,0,0.16344225,16801 -115094,COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-],0,0.55537146,2741 -115103,CNC(=O)Cn1ccs/c1=N\S(=O)(=O)c1ccc(N)cc1,0,0.14807414,17886 -115117,O=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-],0,0.16183071,16924 -115125,NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.04516758,23401 -115138,Cc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Br,0,0.4550157,4461 -115160,CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O,0,0.32371923,8041 -115185,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.30381256,8847 -115205,Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O,0,0.41708887,5263 -115207,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccs2)cc1C,0,0.58821505,2311 -115232,CN(C)c1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.27392724,10107 -115243,O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1,1,0.5231738,3226 -115244,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccc(Cl)cc1,0,0.4826024,3908 -115285,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1,0,0.35929808,6871 -115287,NC(=O)COc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.5575317,2715 -115294,Brc1ccc2ncnc(NCc3cccnc3)c2c1,0,0.4456205,4648 -115303,COc1ccccc1C(O)c1nccn1C,0,0.2128772,13405 -115319,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(O)c1,0,0.13260235,18968 -115336,CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1,0,0.31722283,8293 -115339,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-],0,0.3613785,6789 -115372,COc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1,0,0.39088345,5925 -115377,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccncc1,0,0.28464067,9598 -115393,NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.09238576,21729 -115417,CCCCC(O)(CCCC)C(=O)NN(C(=O)OC)c1ccc(C)cc1,0,0.2576334,10931 -115471,COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1OC,0,0.52104646,3259 -115476,C/C(=N\O)c1cc(Cl)ccc1O,0,0.36011598,6849 -115480,O=[N+]([O-])c1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.2678629,10398 -115486,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,0,0.49439746,3674 -115514,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1,0,0.19033761,14918 -115515,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)C)cc2c1,0,0.3158709,8352 -115519,Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3)n2)s1,1,0.17668772,15881 -115543,COc1ccccc1-c1cn[nH]c1-c1ccc(OCc2ccccc2)cc1O,1,0.85133207,188 -115553,CN(C)c1ccc(/C=N/NC(=O)CSc2ccccn2)cc1,0,0.20725442,13755 -115556,COc1ccccc1/C=N/Nc1nc(C)cc(C)n1,0,0.413483,5349 -115593,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1,0,0.59130937,2261 -115597,O=C1CCCc2c1nc(-c1ccccc1F)n2O,0,0.48431215,3874 -115634,Cc1c(C)[n+](=O)c2c(n1[O-])C(Br)CCC2Br,0,0.3753364,6381 -115638,COc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3,0,0.40358925,5583 -115639,CC(=O)N(OCc1ccc(OC(C)C)c(Cl)c1)C(C)=O,0,0.26740545,10419 -115640,COc1ccccc1C1=NOC(Cn2c(NCCOCCO)nc3c2c(=O)n(C)c(=O)n3C)C1,0,0.3328919,7729 -115641,CCCCOc1ccc(CON(C(C)=O)C(C)=O)cc1Cl,0,0.23388559,12227 -115675,COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1,0,0.22984448,12480 -115703,O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1,0,0.34393898,7356 -115710,CC(NCCN(C)C)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.4105281,5433 -115711,CCOc1ccc(CSCCNC(=S)Nc2ccc(OC)cc2)cc1,0,0.5007544,3568 -115716,CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.11263746,20447 -115782,O=C(NNc1cccc([N+](=O)[O-])c1)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.0814023,22284 -115785,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(C)(=O)=O)c(C)c1,0,0.42890957,4993 -115790,CCCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.44871777,4583 -115818,CSCC[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.1104084,20597 -115823,C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.05395186,23261 -115847,COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1OC,0,0.6212138,1855 -115858,CN(C)CCCNC(=S)Nc1ccc(Br)cc1,0,0.2364015,12102 -115894,Cc1cc2c(nn1)CCc1c-2no[n+]1[O-],0,0.28602567,9551 -115902,CCCCN(CCCC)c1nc(-c2ccncc2)nc2ccccc12,0,0.6164552,1901 -115944,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1,0,0.20916156,13640 -115946,CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc1,0,0.22465773,12760 -115959,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O,0,0.6084653,2011 -115960,CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.39010373,5943 -115983,Cc1ccc(N2C(=O)[C@@H]3C(C(=O)CN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)c(C)c1,0,0.23177378,12367 -115984,CCOc1ccc(Nc2cc(Nc3ccccc3OCC)nc(C=C(C#N)C#N)n2)cc1,0,0.8913779,73 -115991,COC(=O)/C=C1\S/C(=N\N=C\CC(=O)OC)NC1=O,0,0.42937875,4981 -115993,Cn1c(=O)c2[nH]c(N=NNc3ccccc3F)nc2n(C)c1=O,0,0.2726957,10180 -116000,CCOP(=O)(Cc1ccc(C(=O)CC)o1)OCC,0,0.2038423,14002 -116003,COc1ccc(CNC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1,0,0.60209775,2107 -116009,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc(NC(C)=O)cc1,1,0.52349913,3222 -116012,O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1,1,0.46631086,4220 -116013,COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1COc1ccccn1,0,0.80223745,405 -116040,CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.3060039,8757 -116041,Cc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1,0,0.3369322,7610 -116058,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCOCCOCCOCCO2,0,0.36786395,6591 -116089,CC(C)=NOc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.25019574,11311 -116098,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C(C)C)cc1,0,0.6111747,1962 -116102,CCCCCCCC(=O)N/N=C/c1ccncc1,0,0.63517636,1698 -116112,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N,0,0.52494895,3200 -116131,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.47171736,4105 -116143,CCCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.18574935,15236 -116169,CN(C)C(=O)C[n+]1ccc(C(N)=O)cc1,0,0.1039433,21015 -116176,COc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.17835383,15757 -116185,O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.43682194,4830 -116192,COc1ccc(CCNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.49319792,3701 -116193,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.21535946,13280 -116201,COCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12,1,0.9283394,23 -116236,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.03821204,23477 -116293,Cc1cc(N/N=C/c2ccccc2)nc(N)n1,0,0.506728,3466 -116317,Cc1ccc(-c2nnc(N3CCN(C(=O)COc4cccc(C)c4)CC3)c3ccccc23)cc1,0,0.350325,7150 -116328,COc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,0,0.3817694,6183 -116341,CCC(C)[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.12188311,19798 -116348,COc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1,0,0.28606468,9547 -116368,COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccco1,0,0.14296429,18275 -116411,CCCCCCCCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12,1,0.51409423,3341 -116424,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O,0,0.0774142,22488 -116434,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1ccccc1C,0,0.37631136,6359 -116463,COC(=O)/C=C(\Oc1ccccc1)C1(O)CCCCC1,0,0.35928178,6872 -116468,CC1(C)C2C(Cl)(Cl)C2(C)c2ccccc2N1C=O,0,0.3753188,6383 -116479,Cc1cccc(-[n+]2c(-c3cccc(Br)c3)[nH]c3nc4ccccc4nc32)c1,0,0.8061317,385 -116485,CCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F,0,0.14148831,18369 -116486,CC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,0,0.20312198,14055 -116489,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.73176533,837 -116497,N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1cccnc1,0,0.42289278,5130 -116514,CCOC(=O)C(CCCCP(=O)(c1ccccc1)c1ccccc1)(NC(C)=O)C(=O)OCC,0,0.28691694,9512 -116521,CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)O,0,0.10751611,20794 -116544,O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.46070734,4347 -116556,O=C(O)CCCCCNC(=O)Cn1nnc2ccccc2c1=O,0,0.038336463,23475 -116584,CCOc1cccc(=[NH+]C2CCCCC2)c2c(C)n(C)c(C)c12,0,0.62934846,1753 -116600,CCN(CC)c1nc(N)n(CCSC(=S)N(C)C)c(=O)n1,0,0.32790503,7896 -116609,CC(C)(C)N1OC2CC1c1nc3ccccc3n1C2,0,0.21457125,13314 -116641,COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1,0,0.7618682,645 -116645,CCCC(=O)NC(c1ccc(OCC)cc1)c1ccc(OC)c(OC)c1,0,0.37101457,6493 -116649,CSCC[C@H](NC(=O)Nc1ccccc1C)C(=O)O,0,0.08456087,22130 -116653,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.11424359,20337 -116654,CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.106889516,20834 -116666,CC(C)c1ccc(OCC(=O)NNC(=O)c2cnccn2)cc1,0,0.19594437,14523 -116670,CCOC(=O)CN1C(=N)N(c2nc(NC(C)C)nc(OC)n2)CC1=O,0,0.15638642,17333 -116687,C[N+]12CCC(CC1)C(C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2,0,0.5985077,2150 -116697,Cc1sc2ncnc(N)c2c1C,0,0.39682773,5767 -116714,COc1ccc(N(CCC#N)C(=O)/C(C#N)=C\c2cccs2)cc1,0,0.5627452,2650 -116719,Cn1c(=O)n(CCOc2ccc([N+](=O)[O-])cc2)c2ccccc21,0,0.4780144,4008 -116731,Cc1cccc(OP(N)(=O)Oc2cccc(C)c2)c1,0,0.39967963,5697 -116735,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)cc1,0,0.45596457,4441 -116738,Cc1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)nc1,0,0.7118844,1007 -116744,C=CCNC(=S)/N=c1/ccccn1C,0,0.17981793,15647 -116745,COc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.3385651,7560 -116760,Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1cccc(O)c1,1,0.7276807,879 -116768,O=C(O)c1ncc(Cl)c(Cl)c1Cl,0,0.23096815,12416 -116769,CCCNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.09100161,21806 -116776,CC(C)=C(NC(=O)c1ccccc1)C(N)=O,0,0.11773715,20087 -116783,Cc1nc2cc3c(cc2s1)OCO3,0,0.26207614,10712 -116788,CC(C)CCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.33166555,7765 -116790,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.37427822,6406 -116795,CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC,0,0.5743379,2490 -116821,COc1ccc(CCN2C(=NC(C)=O)SC3CS(=O)(=O)CC32)cc1OC,0,0.13393645,18873 -116824,CCOC(=O)C(=O)Nc1ncc(Cl)s1,0,0.27531624,10032 -116847,COc1ccc(C(=O)O)c(OC)n1,0,0.14396973,18200 -116848,Cc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1,0,0.6013832,2118 -116851,COc1c(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.4089823,5465 -116855,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc(O)c1,0,0.38386032,6121 -116876,CC1(/[N+]([O-])=C/c2ccc(F)cc2)CCCCC1=O,0,0.3181141,8254 -116887,CSCC[C@H](NC(=O)NC1CCCC1)C(=O)O,0,0.09778879,21412 -116894,O=C(O)CC12CC3CC(C1)CC(n1ncc(N4CCC5(CC4)OCCO5)c(Cl)c1=O)(C3)C2,0,0.21865354,13101 -116903,COc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.39983407,5694 -116905,Cc1cccc(OCCn2cnc(Cl)c2Cl)c1,0,0.4265228,5049 -116918,CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.0976404,21420 -116927,O=C(NNC(=O)c1ccccc1Cl)c1ccco1,0,0.17443597,16032 -116930,CCN(CC)CCNC(=O)Cn1ncc2ccccc2c1=O,0,0.11189049,20494 -116950,CC(=O)O/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O,0,0.36094877,6812 -116951,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F,0,0.610996,1966 -116955,Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O,0,0.7599511,654 -116986,Cn1nccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.21560617,13262 -117027,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0,0.39327693,5860 -117039,O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.5777361,2442 -117048,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C,0,0.5962464,2189 -117074,Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1,0,0.13681947,18694 -117077,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1,0,0.7739221,561 -117094,O=C(COC(=O)c1ccc(O)cc1O)NCCN1C(=O)CSC1=O,0,0.054517604,23248 -117103,O=C(O)c1ccc(-c2nc3ccccc3s2)o1,0,0.34828562,7213 -117130,Cn1c(Cl)cnc1/C=C/C(=O)c1ccccc1O,1,0.85268116,186 -117131,CC1=C(C)C(OCCCl)N(c2cc(O)c(Cl)cc2F)C1=O,0,0.61739737,1887 -117149,Nc1c2c(nc3ccccc13)CCCC2=O,0,0.5689886,2549 -117151,Nc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1,0,0.5370453,2993 -117158,CC(=O)NC(N(C#N)c1nc(Cl)nc(N(C)C)n1)C(Cl)(Cl)Cl,0,0.41045716,5435 -117164,CC(=O)N(c1cccc(Cl)c1)c1nc(C)cc(C)c1C#N,0,0.5849378,2357 -117181,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.48737422,3807 -117221,N=C(N)SCc1ccc(O)c([N+](=O)[O-])c1,0,0.23469606,12194 -117226,CCOC(=O)c1cncc(O)c1,0,0.17974687,15655 -117236,NNP(=O)(CC(=O)c1ccccc1)c1ccccc1,0,0.38259315,6159 -117255,O=C(O)CCCCCCCCCCP(=O)(c1ccccc1)c1ccccc1,0,0.32379586,8038 -117257,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CN1CCOCC1,0,0.43019384,4968 -117271,CC(Nc1nc(-c2ccccc2O)nc2ccccc12)c1ccccc1,1,0.84051096,224 -117283,CCCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O,0,0.20446491,13958 -117287,Cc1nc2nc(CC(=O)O)[nH]n2c(=O)c1[N+](=O)[O-],0,0.23452294,12203 -117309,Cc1ccc(-n2c(SCCN)nnc2-c2cccc(C)c2)cc1,0,0.2750275,10048 -117314,O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O,0,0.45785028,4412 -117341,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.40482253,5552 -117369,Oc1c(Br)cc(Br)cc1CNc1ccccn1,0,0.52719826,3166 -117370,Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.35059536,7142 -117371,N#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2,0,0.27359846,10121 -117378,COc1ccc(N=Nc2cc(C)ccc2O)cc1,0,0.51927155,3289 -117385,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2cccc(C)c2)cc1,0,0.18012154,15621 -117388,CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.56585324,2601 -117411,O=C(COc1ccc2ccc(=O)oc2c1)c1ccccc1,0,0.3290237,7855 -117422,COCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCOC,0,0.11733632,20114 -117457,C=CCn1c(O)c(C(C)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.13489427,18807 -117470,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc(-c3cccc(C(=O)O)c3)o1)CO2,0,0.7512086,710 -117471,O=c1[nH]nc(-c2ccccc2)c2ccccc12,0,0.54441684,2895 -117478,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.88442945,89 -117511,Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-],0,0.14355013,18230 -117513,Cc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.6668428,1391 -117520,CC(=O)Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.40450904,5560 -117538,O=C(CSc1nnc(NCc2ccccc2)s1)NC1CCS(=O)(=O)C1,0,0.10939324,20680 -117550,CCOc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1,1,0.6289795,1756 -117554,C=CCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.60922176,1996 -117556,COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.2742029,10089 -117561,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)C2=O)cc1,0,0.23245479,12312 -117562,COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1,0,0.32068264,8157 -117567,O=C(O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.18502995,15290 -117574,CCOP(=O)(OCC)c1ccc(OP(=O)(c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1,0,0.4404019,4747 -117587,CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(N)=O)C(C)CC)cc1,0,0.07553363,22578 -117595,NS(=O)(=O)c1ccc(CNC(=O)c2cnccn2)cc1,0,0.12706913,19419 -117599,COCCNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.18326634,15397 -117600,COc1ccccc1/C=C/C(=O)NCC(=O)n1nc(C)cc1C,0,0.106970064,20828 -117666,Cc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1,1,0.69002646,1182 -117667,Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1,0,0.24574241,11573 -117670,CC(=O)NCc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.19767392,14388 -117673,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.09352048,21661 -117718,COc1ccc(NC2=C(C(C)=O)C(c3ccccc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.2977773,9067 -117719,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.4917355,3726 -117724,CC(=O)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.37474003,6396 -117728,Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1C,0,0.2527452,11175 -117741,CCn1c2c(c(=N)c3ccccc31)CCC2,0,0.5347572,3040 -117747,C=CCNc1nc(-c2cccs2)c(CC(=O)O)s1,0,0.45941624,4380 -117750,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])ccc1O,0,0.24929342,11369 -117778,COc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1,0,0.6871277,1212 -117782,CC(=O)Nc1ccc(N/C=C2/CCCC2=O)cc1,0,0.33038458,7812 -117785,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.14307834,18267 -117803,Cc1cccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)c1C,0,0.7997784,416 -117819,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1,0,0.49829885,3610 -117844,COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.4988784,3599 -117902,COC(=O)c1ccccc1N=Nc1c(N)n[nH]c1N,0,0.32014346,8178 -117911,O=C1C(Nc2ccccc2)=CC(c2ccc(O)cc2)N1c1ccccc1,0,0.77723837,538 -117913,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cccnc1,0,0.1479028,17901 -117933,BrC(/C=N/N1CCN(Cc2ccccc2)CC1)=C/c1ccccc1,0,0.7179975,951 -117938,CN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1,0,0.6311714,1738 -117940,CCOc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1,0,0.86681676,139 -117962,COc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.65237975,1533 -117993,O=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccc(Br)cc3)C(=O)C12,0,0.24836126,11419 -118001,Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCC(N)=O)n1,0,0.110872515,20565 -118022,CCN1CCN(c2cc(C)nc(-c3ccccc3O)n2)CC1,0,0.46579364,4235 -118023,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.211816,13474 -118034,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.31632408,8329 -118054,Nc1nnc(-c2cccc(F)c2)s1,0,0.17669113,15877 -118057,COC(=O)N/N=C/c1cn(CCOc2ccccc2)c2ccccc12,0,0.52166635,3248 -118076,CSc1ccc(C2(O)Cc3cccc[n+]3C2c2ccccc2)cc1,0,0.68524665,1227 -118113,O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCN(c2ncccn2)CC1,0,0.3412067,7459 -118131,O=[N+]([O-])c1cccc2c3c([nH]c12)CCCC3,0,0.44970223,4561 -118147,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccn1,0,0.5512843,2791 -118155,CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.11543933,20255 -118173,Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1,0,0.25348756,11126 -118179,C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccncc1,0,0.15797912,17215 -118180,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)s1,0,0.22335567,12836 -118186,COC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F,0,0.099635854,21295 -118189,O=C(NC(=S)Nc1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.20107093,14170 -118205,CCCCOC(=O)CSc1nc2ccccc2o1,0,0.3265651,7944 -118206,Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1,0,0.3563617,6965 -118218,COC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.22972098,12485 -118233,CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)c(C)oc12,0,0.46582022,4234 -118245,O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccnc1,0,0.1137428,20373 -118259,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.65576667,1493 -118279,Cn1cccc1/C=N/NC(=O)CSc1nc2ccccc2[nH]1,0,0.40802896,5479 -118299,COc1cccc(/C=N/NC(=O)c2ccoc2C)c1,0,0.43853435,4788 -118318,Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)nc1,0,0.40316647,5591 -118336,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(Cl)cc3)oc12,0,0.58538264,2348 -118339,c1coc(CSc2ncnc3c2oc2ccccc23)c1,0,0.5808578,2411 -118340,CC(=O)C1C(c2ccc(F)cc2)c2c(noc2C)CC1(C)O,0,0.34664127,7261 -118347,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C)o1,0,0.39566284,5803 -118355,O=C(NCCC1=CCCCC1)c1cc2ccccc2oc1=O,0,0.25508764,11036 -118359,C=CCn1ccc(=NC=C(C#N)C#N)c2ccccc21,0,0.69311196,1154 -118362,COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1,0,0.25013632,11315 -118364,Cc1ccc(C2NC(=NCc3ccccc3)Nc3nc(C)cc(=O)n32)cc1,0,0.53229475,3084 -118367,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.20700197,13771 -118376,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(C)c(=O)n(C)c1=O,0,0.57148993,2521 -118385,CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N,0,0.2990343,9025 -118393,Cc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C,0,0.54190564,2931 -118418,COc1ccc(C2CC(c3ccccc3OC(=O)/C=C/c3ccccc3)=NN2C(C)=O)cc1,0,0.6433358,1606 -118420,C=CCn1c(O)c(C(C)=NC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.15395649,17502 -118443,Cc1cc(C)n(CCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.2433402,11701 -118459,CCCc1nnc(NC(=O)c2cccnc2)s1,0,0.15014574,17763 -118488,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccco1,0,0.14302237,18270 -118497,Cc1cccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1,0,0.19717851,14424 -118500,CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.12605569,19486 -118515,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.42362517,5114 -118531,CN(C)C/C=C/C(O)(c1ccccc1)c1ccccc1,1,0.4487677,4581 -118547,Nc1nc(Nc2ccccc2F)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.47002777,4145 -118556,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.53772384,2984 -118557,O=C(/C=C/c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.46616015,4223 -118572,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)cc1,0,0.20056617,14196 -118585,CN(C)c1ccc(/C=C/C(=O)c2cccnc2)cc1,0,0.86303324,150 -118613,Cc1cccc(C2N=C(N)Nc3nc4ccccc4n32)c1,0,0.5836857,2377 -118629,CCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1,0,0.16117418,16989 -118635,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1,0,0.13192694,19025 -118643,O=C1CC(c2ccccc2)CN1,0,0.18916999,15000 -118655,Cc1nc(SC(C(N)=O)c2ccccc2)c(C#N)c(C)c1C,0,0.59731704,2174 -118659,C=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1ccccc1,0,0.21806729,13122 -118669,CN(C)C(=S)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.16176814,16930 -118678,CC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12,0,0.5943402,2217 -118683,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.08413931,22159 -118695,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5cccc(Cl)c5)cnc4c3cc2CO1,0,0.59766537,2168 -118696,CC1(C)Cc2nc3oc4c(SCC(N)=O)ncnc4c3cc2CO1,0,0.61117995,1961 -118698,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.6444282,1600 -118702,CC(=O)CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.30117047,8940 -118716,O=C1NCCN/C1=C\C(=O)c1ccc(F)cc1,0,0.37289092,6440 -118726,CCS(=O)(=O)C(C)(CCl)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.635995,1690 -118730,Cc1nc2c(C)[n+](CC(=O)c3ccccc3)ccc2n1C,0,0.20954204,13607 -118741,O=C1CN(c2ccccc2)C(=O)N1,0,0.16820687,16480 -118749,CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.23126952,12398 -118751,CN(C)c1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1,0,0.3022392,8907 -118764,COc1cc(/C=N/NC(=O)C[n+]2ccccc2)cc(OC)c1OC(C)=O,0,0.29324383,9244 -118765,CCCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.3170646,8301 -118795,c1ccc2c(CN3CCCCC3)c[nH]c2c1,0,0.28229854,9703 -118818,COc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1[N+](=O)[O-],0,0.42711523,5028 -118833,CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.24108069,11830 -118838,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.39683464,5765 -118843,Cc1cc2c(=O)oc(-c3ccc(Br)cc3)nc2s1,0,0.5272025,3164 -118848,O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.3906981,5931 -118862,Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.60681325,2044 -118864,COc1ccc2c(=O)c3c(=O)n(CCc4ccccc4)c(C)nc3oc2c1,0,0.4655186,4244 -118913,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1,0,0.53907573,2971 -118956,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1,0,0.6560333,1490 -118961,COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccco2)C1=O,0,0.59625924,2188 -118966,CN(C)c1ccc(-n2cccc2)cc1,0,0.2941742,9202 -118967,O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1cccnc1,0,0.07513017,22588 -118978,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.35118222,7128 -119006,COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC,0,0.7562495,673 -119015,C/C(CC(=O)Nc1cccnc1)=N\NC(=O)C(=O)NC(C)C,0,0.08423335,22154 -119019,CCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1c(C)cc(C)cc1C,0,0.17281526,16152 -119045,CC12CCC(C(=O)O)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C,0,0.22964121,12491 -119055,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2,0,0.5304594,3114 -119064,COc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.08573561,22068 -119071,COCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.21035135,13563 -119080,O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(F)cc1,0,0.12749825,19379 -119122,CN(C)CCOC(=O)CCCCCCCCC(=O)OCCN(C)C,0,0.19437443,14633 -119144,COc1cccc(OC)c1C(=O)O/N=C(\N)c1ccncc1,0,0.19110778,14866 -119146,Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3)c3n2CCC3)cc1,0,0.36818844,6580 -119187,N#CC1(c2ccccc2)CCC(=O)N1c1ccccc1,0,0.23578167,12133 -119198,CCC(=NCc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.24748603,11472 -119216,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(N)cc1,0,0.18838231,15052 -119235,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)OCO2,0,0.39577687,5798 -119238,COc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)c1,0,0.4851282,3857 -119251,CC(C)NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1,0,0.529998,3120 -119265,CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1,0,0.3214373,8126 -119266,CCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.19405979,14648 -119287,Cc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1Cc1ccccc1,0,0.8582553,164 -119291,CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C,0,0.53384393,3053 -119304,COc1ccc(/C=C/c2nnc(NC(C)=O)s2)cc1,0,0.64140415,1622 -119308,CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O,0,0.63199544,1730 -119337,CCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1,0,0.5149224,3335 -119351,Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1,0,0.34276247,7403 -119377,CN(C)c1oc(-c2ccccc2[N+](=O)[O-])nc1C#N,0,0.35853127,6896 -119380,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(F)cc1,0,0.19620799,14500 -119417,Cc1cc(C(=O)O/N=C(\N)c2ccncc2)ccc1[N+](=O)[O-],0,0.24207021,11774 -119462,Cc1cc(C)c2oc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.27014288,10293 -119463,CC(C)Cc1nc(Cl)c(C#N)c2c1CCC2,0,0.6207047,1865 -119472,COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)C(C)C)cc1,0,0.5030382,3526 -119481,CCN(CC)c1cc(C)c(C#N)c2nc3ccccc3n12,0,0.7376968,795 -119483,CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(Cl)cc1,1,0.39261952,5876 -119485,N#Cc1cc2c(nc1Cl)CCC2,0,0.39864227,5722 -119490,CCC(C)n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.17674892,15869 -119515,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccc(F)cc2)o1,0,0.21515985,13289 -119552,COc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)cc1,0,0.5075868,3456 -119554,COC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.34036666,7486 -119574,CCCCCC(=O)NNC1CC(=O)N(c2cccc(OCC)c2)C1=O,0,0.102588065,21082 -119603,Nc1nc(Nc2ccccc2F)nc(NCCO)c1[N+](=O)[O-],0,0.24407274,11658 -119642,Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc(F)cc3)nc21,0,0.5328859,3070 -119662,CCn1c(SCC(=O)Nc2ccccc2C)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.46027786,4360 -119663,COCCCN1CN(Cc2ccco2)CNC1=S,0,0.17692658,15853 -119666,CCOc1ccccc1N1CN(C2CCCCC2)CNC1=S,0,0.3318436,7761 -119671,Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.30665138,8730 -119673,CN(C)c1cc(Cl)c2nonc2c1N,0,0.47846514,3998 -119679,CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1,0,0.21650828,13213 -119693,Cc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.3924338,5882 -119694,COC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.29330763,9240 -119707,COc1ccc2c(=O)cc(-c3ccccc3F)oc2c1,0,0.7016972,1101 -119710,CC(C)OC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.4316173,4938 -119721,CC(C)c1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1,0,0.5498089,2804 -119735,CCC(C(=O)O)N1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S,0,0.5993983,2143 -119749,COc1ccc(Cn2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.5167437,3314 -119782,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1Cl,0,0.27682406,9950 -119785,CCOc1ccc(-c2noc(-c3cccnc3)n2)cc1OCC,0,0.26438078,10583 -119804,N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1,0,0.13642265,18718 -119808,CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1,0,0.45497984,4462 -119833,CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O,0,0.24587432,11566 -119858,CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1,1,0.8793731,100 -119863,CCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.46583974,4233 -119866,O=C1OCC/C1=C\c1ccc(O)cc1,0,0.5252872,3191 -119874,Cc1c(-c2ccccc2Cl)nc2ccccc2c1C(=O)O,0,0.5411115,2942 -119924,Cn1ncc2c(Nc3ccc(O)cc3)nc(Cl)nc21,0,0.6099828,1982 -119931,CC(=O)NC1(C(=O)O)CCCC1,0,0.17325865,16108 -119957,CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@]12C,0,0.2000163,14239 -119960,CCCCC1CCCC12NC(=O)NC2=O,0,0.16255659,16871 -119978,CCCCSc1cc(C)nc(N)n1,0,0.22591946,12692 -119980,CCCCSc1nc(C(=O)O)cc(=O)[nH]1,0,0.039964225,23467 -119995,CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1,0,0.40426332,5566 -119996,COc1c(NC(C)=O)c2ccccc2c2ccccc12,0,0.6062675,2050 -120007,CC(=O)NCC1(O)CCCC(C)C1,0,0.08334345,22195 -120014,C(=C/c1ccccn1)\c1ccccn1,0,0.71263254,1000 -120022,O=C(Nc1cccc2ccccc12)c1ccccc1,0,0.31236506,8486 -120038,CCN1CCc2ccccc2C1,0,0.24474427,11625 -120041,O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1,0,0.36445144,6686 -120047,Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O,0,0.74189556,766 -120075,CCOC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1,0,0.19918679,14306 -120097,COc1cc(NCc2ccccc2O)c2ncccc2c1,1,0.65926677,1461 -120105,O=C(O)C(Cc1ccccc1-c1ccccc1)C(=O)O,0,0.23642932,12098 -120112,O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35,0,0.26979694,10311 -120117,COc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.40669003,5510 -120126,CCn1c(C)nc2cc(C(N)=O)ccc21,0,0.11206322,20479 -120130,CCOC(=O)NC1=NCC(C)S1,0,0.15663522,17316 -120135,COc1cc2c(c(OC)c1O)C(=O)CO2,0,0.47182783,4101 -120137,Cc1nc(NCc2ccccc2)c2cc[nH]c2n1,0,0.41398725,5336 -120174,COc1cc(C(O)c2nc3ccccc3s2)cc(OC)c1OC,0,0.65709853,1479 -120177,Cc1cccc(N2CCN(CC(O)COc3ccccc3Cl)CC2)c1,0,0.47309798,4082 -120181,COc1ccc2c3c([nH]c2c1)C(C)N(C(C)=O)CC3,0,0.32503918,8001 -120185,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C)cc1,0,0.3124598,8482 -120190,CCSc1nc(C)c(C)c(=O)[nH]1,0,0.16898203,16429 -120193,OC(COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1,1,0.7393453,787 -120216,O=[N+]([O-])c1ccc(/C=C/c2ccncc2)cc1,0,0.61157423,1954 -120218,COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.51402915,3343 -120220,O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1,0,0.6334353,1715 -120230,CCOC(=O)Cc1c[nH]c(=S)[nH]c1=O,0,0.14843257,17857 -120263,CSc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1,0,0.28560394,9561 -120298,S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1,0,0.51830906,3301 -120300,CC(C)(C)OC(=O)N1Cc2cc3ccccc3nc2C1CO,0,0.32075253,8155 -120322,Cc1ccc(C)c(C2NC(=O)c3ccccc3N2)c1,1,0.59914804,2146 -120331,Brc1csc2ncccc12,0,0.31025243,8578 -120352,Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccccc1O,1,0.7467863,736 -120367,Nc1cc(Cl)nnc1Cl,0,0.27571827,10011 -120375,CS/C(N)=N/S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.12215658,19773 -120412,O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O,0,0.9376518,15 -120433,COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC,0,0.74362344,756 -120442,CC(C)CNC(=O)/C=C/C(=O)O,0,0.1773827,15818 -120448,O=C(NCc1ccco1)Nc1cccc([N+](=O)[O-])c1,0,0.18871704,15033 -120449,COc1ccccc1NC(=O)Nc1cc(C(C)C)ccc1C,0,0.44899878,4575 -120459,CCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1,0,0.6654631,1413 -120479,Nc1cc(Cl)ccc1N1C(=O)CCC1=O,0,0.20476648,13938 -120495,Nc1ccnn1-c1ccccc1,0,0.17218529,16214 -120502,CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.25863624,10886 -120504,CCOC(=O)C(=CNc1ccccc1Cl)C(=O)OCC,0,0.36139342,6788 -120514,C=CCNC(=O)c1ccc(OC)cc1,0,0.11849299,20035 -120531,C=CCc1ccccc1OCC(=O)O,0,0.14765732,17914 -120542,O=C(O)CCNC1CCCCC1,0,0.16638008,16615 -120546,CCOC(=O)/C(C#N)=C/c1cccc(C)c1,0,0.43753278,4812 -120547,CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC,1,0.6318525,1731 -120552,COc1ccc2c(=O)cc(-c3cccnc3)oc2c1OC,0,0.4667343,4209 -120573,N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1,0,0.8250333,293 -120590,CCOC(=O)c1ccc2c(c1)NCc1cccc(OC)c1O2,0,0.46756697,4191 -120607,CCCCn1ccnc1C,0,0.1942619,14640 -120622,CCOc1cccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c1O,0,0.76639116,615 -120632,CC(C)=CCC/C(C)=C/C(N)=O,0,0.5535305,2764 -120644,Cc1ccc(NC(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.12740989,19390 -120650,CCCCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1,0,0.11840107,20043 -120655,C=CCOCCN(CC)CC,0,0.23458154,12197 -120656,N#CCCCCN1CCCC1,0,0.21499978,13299 -120676,CCOC(=O)c1cc[nH]c1CC(=O)NC,0,0.13958797,18493 -120682,COc1ccc(C2OC3=C(Nc4cc(C)c(C)cc4N3)C2=O)cc1,0,0.6601235,1455 -120694,Nc1cccc2c([As](=O)(O)O)cccc12,0,0.4555264,4452 -120703,Nc1nc(NCCCN2CCOCC2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-],0,0.5488901,2819 -120715,C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2,0,0.18667738,15172 -120731,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1,0,0.07643917,22539 -120738,CCC(C)[C@H](NC(=O)NCc1cccnc1)C(=O)OC,0,0.1123137,20468 -120771,CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1Cl,0,0.22384919,12805 -120776,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Br)cc1,0,0.32343748,8051 -120787,CC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.5215755,3251 -120796,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.12685317,19434 -120853,Cc1ccc2occ(/C=N/NC(=O)[C@@H](N)Cc3ccccc3)c(=O)c2c1,0,0.4524066,4516 -120873,CCC(=O)N/C(N)=N/c1nc(C)c2cc(C)c(C)cc2n1,0,0.3649316,6674 -120874,CCc1n[nH]c(CCN)n1,0,0.20422001,13978 -120885,CCN(CC)CCCN=C(C)C1=C(O)c2ccccc2C1=O,0,0.41204846,5390 -120909,Cc1ccc(-c2c[n+](=O)c3c(n2[O-])CCC3)cc1,0,0.31309113,8460 -120911,Cc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.22307575,12853 -120953,COCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.31054786,8568 -120967,COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br,0,0.3880063,6005 -120976,CC(=O)N1N=C(c2ccccc2OC(=O)/C=C/c2ccccc2)CC1c1ccccc1,0,0.6282889,1762 -120980,Cc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.34031025,7489 -120992,Cc1nc2c(C)cccc2c(SC(=N)N)c1CC=C(Cl)Cl,0,0.7418192,768 -121014,CCCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.3272768,7915 -121022,COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1CN1CCOCC1,0,0.48877233,3778 -121032,COc1ccccc1NC(=O)c1c(N=Cc2cccc([N+](=O)[O-])c2)cnn1C,0,0.4699735,4147 -121038,Nc1ccc([As](=O)(O)c2ccc(N)cc2)cc1,0,0.51275206,3368 -121092,Cc1cc2nc(/N=C(\N)NC(=O)C(C)C)nc(C)c2cc1C,0,0.3897224,5955 -121103,O=C(NCc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.39893013,5717 -121107,O=C(O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.196082,14508 -121117,CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(O)c2)cc1O,0,0.41797885,5242 -121119,CC(C)N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1,0,0.3336053,7712 -121131,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1,0,0.3610561,6802 -121155,Nc1ncnc(Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.2802395,9797 -121182,O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.19664504,14467 -121187,CCOC(=O)c1ccc(N=C(CC)c2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.28181323,9723 -121189,COC(=O)C1=NNC2(C)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.15402564,17498 -121191,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccccc5OCC#N)[C@@H]34)[C@@H]2C1=O,0,0.36609003,6639 -121206,COc1ccc2nc(/C=N/NC(=O)CCNC(=O)OC(C)(C)C)ccc2c1,0,0.33889356,7548 -121219,Cc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1,0,0.6426771,1610 -121227,CCC(=NCc1cc(OC)cc(OC)c1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.29743585,9083 -121248,Nc1nnc(SCC(=O)Nc2ccccc2)s1,0,0.1462766,18028 -121250,O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,0,0.37788013,6306 -121251,O=C(c1ccccc1-c1nc(-c2ccccc2Cl)no1)N1CCOCC1,0,0.1252763,19550 -121258,CCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2NC(=O)c2ccncc2)cc1,0,0.087088965,22006 -121267,C[n+]1cccc2cccc([O-])c21,0,0.25897962,10877 -121279,C1CCC2S[C@H]3CCCCC3NC2C1,0,0.33817908,7570 -121305,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.35302523,7059 -121311,N#Cc1c(N)nc(N)nc1Nc1ccc(Br)cc1,0,0.73846865,790 -121316,NC(N)=NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.2628251,10667 -121331,NC(N)=NC(N)=Nc1ccc(O)cc1,0,0.24378023,11673 -121335,COc1ccc(CN2CCOCCOCCOCC2)cc1,0,0.23866893,11973 -121341,O=C(c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.22504717,12741 -121345,NC(=O)c1cc(C(N)=O)nc(Cl)n1,0,0.18803568,15067 -121370,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)c1,0,0.50584793,3481 -121373,S=c1[nH]nc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1,0,0.6034546,2097 -121408,Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,0,0.32406098,8028 -121428,CCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)c(OC)c2)cc1,0,0.3608286,6820 -121431,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1Br,0,0.32530195,7991 -121442,CCOP(=O)(OCC)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.23058562,12437 -121484,C=CCN=C1S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1CC=C,1,0.5868304,2329 -121506,Cc1ccnn1CC(=O)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.28214937,9710 -121555,Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.31964967,8197 -121559,NNC(=O)c1ccc(Cn2cc(Br)cn2)o1,0,0.23642772,12099 -121572,COc1cc(N=Nc2c(O)c3ccccc3[nH]c2=O)c(OC)cc1N=Nc1ccccc1,0,0.73401845,820 -121578,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)[C@@H]3C2=O)cc1,0,0.13448814,18839 -121587,CC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O,0,0.25409442,11094 -121591,COC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1,1,0.2774399,9920 -121598,CC(C)CN=CC1=C(O)c2ccccc2C1=O,0,0.6385771,1652 -121618,Cc1ccc(OP(=O)(Nc2ccc([N+](=O)[O-])cn2)Oc2ccc(C)cc2)cc1,0,0.5559292,2733 -121634,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.1848636,15301 -121642,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cc(Cl)ccn1,0,0.26709613,10439 -121657,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)C(O)c1ccccc1,0,0.7270558,885 -121666,COc1ccc(C(=O)Nn2cnnc2)cc1OC,0,0.08428613,22149 -121675,CCOC(=O)c1csc(N)c1-c1ccc([N+](=O)[O-])cc1,0,0.5138963,3346 -121676,Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1,0,0.8491182,194 -121689,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc(O)cc2=O)cc1,0,0.3122315,8490 -121691,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc(O)cc1=O,0,0.19297384,14721 -121700,O=c1[nH]c(=S)[nH]c(O)c1/C=N/N1CCOCC1,0,0.24036908,11884 -121710,CC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.4598468,4370 -121717,COc1ccccc1OCc1ccc(C(=O)NN)o1,0,0.24570003,11574 -121719,Cc1ccccc1N1CC2=C(C1=O)C(c1ccccc1)NC(=O)N2C,0,0.41790056,5244 -121729,COc1ccc(CCN(C)CCC(=O)Nc2cccc(C)c2)cc1OC,0,0.21990706,13041 -121754,COC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1,0,0.1896965,14964 -121759,COc1ccccc1C(=O)N1CCC(N2CCN(c3ccccc3OC)CC2)CC1,0,0.2550369,11042 -121773,CC(=O)N1N=C(c2ccc(Cl)cc2)OC12CCCC2,0,0.27165133,10232 -121786,Cc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1,0,0.26959908,10318 -121787,Cn1cccc1CC(=O)N/N=C/c1ccco1,0,0.12775178,19355 -121797,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccco2)n(C)c1=O,0,0.26668862,10464 -121833,COc1ccc(Cn2cc(F)c(=O)n(C)c2=O)cc1[N+](=O)[O-],0,0.30088082,8950 -121883,CCOC(=O)c1sc(NC(=O)CSC(=S)N2CCOCC2)nc1C,0,0.12416604,19625 -121900,Cc1cc(=O)n(CC2CC(c3ccc(N(C)C)cc3)=NO2)c2ccccc12,0,0.6575346,1473 -121912,O=[N+]([O-])c1cc([As](=O)(O)c2ccc(O)c([N+](=O)[O-])c2)ccc1O,0,0.48991495,3760 -121918,CC(/C=N/n1c(-c2ccccn2)n[nH]c1=S)=C\c1ccccc1,0,0.695425,1137 -121922,O=C(Nc1cc([As](=O)(O)O)ccc1O)c1ccccc1,0,0.19357353,14680 -121938,CC(C)c1nc(C#N)c(NN)o1,0,0.2960121,9136 -121968,Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1onc(C)c1C,0,0.401488,5654 -121972,Cn1cccc1/C=N/NC(=O)CSc1nc2ccccc2n1C,0,0.46000022,4365 -121974,Cc1nc(SCCO)c([N+](=O)[O-])[nH]1,0,0.24603313,11552 -121984,O=C(Oc1ccc[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.32092166,8152 -122001,O=C(O)/C=C/C(=O)N1Cc2cc3ccccc3nc2C1,0,0.3188653,8226 -122002,Cc1ccc(-n2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.3974161,5750 -122003,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1F,0,0.19705114,14439 -122012,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.17195442,16232 -122017,CCCCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.13004003,19183 -122025,Cc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O,0,0.50301564,3527 -122030,Cc1ccccc1CSc1nnc([C@@H]2CCCN2)o1,0,0.15197866,17626 -122052,COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1,1,0.25305504,11148 -122058,C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.17216498,16216 -122071,CCC(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1,0,0.47809047,4003 -122083,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCOCC1,0,0.22749233,12601 -122088,Cc1[nH]c2ccccc2c1C(=O)CN1CC(C)OC(C)C1,0,0.31474164,8402 -122110,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3cccc(C)c3)cc2c1,0,0.40510514,5543 -122131,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccc1,0,0.72013444,937 -122138,Nc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(F)c1,1,0.654519,1506 -122145,CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1,0,0.22544722,12724 -122158,O=C(O)C(Cc1cc(Cl)ccc1Cl)Sc1nc2ccccc2[nH]1,0,0.62286615,1830 -122164,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)COc1cccc(C)c1,0,0.1768706,15860 -122177,Cc1ccc(C#N)c(SCc2ccccc2F)n1,0,0.40239283,5626 -122182,O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/N1CCOCC1,0,0.25425515,11083 -122191,CC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.20650807,13809 -122199,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.17960648,15668 -122238,O=C(O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.25393945,11105 -122243,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O,0,0.5511529,2793 -122244,CCCc1nc(-c2cc3cc(C)ccc3[nH]c2=O)no1,0,0.4498506,4558 -122245,Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCCC3)cc2c1,0,0.20259131,14087 -122257,O=C(O)c1cc(O)ccc1NC(=O)c1cccc2ccccc12,0,0.33339748,7716 -122271,Cc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCC3)cc1,0,0.67421883,1334 -122272,C=CCN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)OC(C)(C)C,0,0.3867343,6042 -122275,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1,0,0.052882597,23281 -122279,COc1cccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1OC,0,0.7478237,728 -122281,COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1,0,0.16966112,16378 -122322,Cc1ccc2[nH]c(=O)c(-c3noc(CC(C)C)n3)cc2c1,0,0.4338739,4888 -122325,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.1479494,17893 -122329,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(F)cc1,0,0.32693508,7929 -122333,N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCCC1,0,0.23234716,12319 -122343,Cn1cccc1/C=C(\C#N)C(N)=S,0,0.46056634,4353 -122346,N#C/C(=C/c1ccco1)C(N)=S,0,0.40371883,5580 -122368,COc1ccc2c(c1)c(C(=O)CN1CCc3ccccc3C1)c(C)n2C,0,0.56509125,2620 -122386,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)CC(C)O1,0,0.48433548,3873 -122394,COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1,0,0.5653783,2611 -122415,O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.0905388,21823 -122421,COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC,0,0.3972407,5757 -122450,COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.16502447,16704 -122451,CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1,0,0.07727905,22495 -122492,Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1,0,0.32405943,8029 -122506,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1,0,0.6042427,2081 -122512,COc1ccccc1NC(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.2784793,9879 -122517,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.8730814,119 -122528,COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCCC3C1)c1ccccc1S2,0,0.41589946,5288 -122562,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(OC)cc1,0,0.049149428,23346 -122564,O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1,0,0.253522,11124 -122583,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1)NC1CCCCC1,0,0.13704035,18680 -122593,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1,0,0.45419386,4479 -122611,Cc1cc(C)nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)n1,0,0.324533,8016 -122644,CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.57179666,2515 -122670,Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1C,0,0.36761674,6598 -122680,COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1,0,0.5653783,2612 -122709,COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)cc1,0,0.104375646,20978 -122715,CCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.29535612,9153 -122720,Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12,0,0.3629679,6731 -122729,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1,0,0.22062622,12994 -122744,Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c12,0,0.18607402,15219 -122750,CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C)c3)C(C)C2)c1,1,0.25780407,10922 -122776,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.56279594,2649 -122798,COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccccc3Cl)c2=O)cc1OC,0,0.29185382,9305 -122802,COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(OC)cc2[nH]c1=O)CC1CCCO1,0,0.31372318,8436 -122808,COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1,0,0.37690726,6336 -122810,CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.47303128,4084 -122817,COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,0,0.382363,6168 -122852,COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1,0,0.24074872,11854 -122913,CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.5090344,3430 -122916,O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1,0,0.1325816,18971 -122923,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC,0,0.26795992,10396 -122933,COc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.4776648,4015 -122938,Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1,0,0.12078596,19881 -122974,Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)cc1,0,0.4112251,5415 -123019,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.12696874,19423 -123020,CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.4894512,3767 -123035,CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1,0,0.2232121,12844 -123064,Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C,0,0.19689806,14449 -123066,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.23954032,11920 -123093,O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)n1CC(=O)N1CCCCC1)N1CCCCC1,0,0.20143095,14150 -123108,COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1,0,0.34308076,7394 -123133,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.07481919,22597 -123195,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2C(C)C)cc1,0,0.08866942,21917 -123214,COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.51911473,3292 -123221,COc1cccc(OC(=O)CSc2nnc(-c3ccccc3Br)o2)c1,0,0.33550856,7657 -123245,CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.17766857,15800 -123260,O=C(Nc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F,0,0.6786489,1291 -123262,COc1cc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC,0,0.56715393,2579 -123268,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.113409564,20401 -123290,COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1,0,0.40184984,5644 -123297,Cc1ccc(C(=O)N2CCCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)C2)cc1,0,0.27825302,9891 -123303,Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.044105586,23411 -123317,Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1,0,0.19050714,14903 -123328,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.05856515,23156 -123335,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1,0,0.28145912,9738 -123358,CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2,0,0.08908804,21898 -123363,CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1,0,0.15600374,17356 -123385,C=CCN1C(=O)C2C(C(=O)NC)C3(C)C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.1766931,15876 -123402,COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1,0,0.2237735,12809 -123441,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.41444758,5322 -123485,COc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OCC(=O)N4C(C)CCCC4C)cc3)C2)cc1,0,0.1424931,18311 -123534,O=C(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1,0,0.31442744,8414 -123551,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(Cl)cc2)cc1OC,0,0.104447275,20975 -123581,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1,0,0.19931458,14293 -123582,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1,0,0.14604379,18049 -123623,Cc1c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C,0,0.077311784,22494 -123641,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1,0,0.19742407,14403 -123661,COC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl,0,0.12443244,19611 -123685,O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24964164,11343 -123728,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1,0,0.33550584,7658 -123732,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1,0,0.21082151,13537 -123747,O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCOCC1,0,0.37741983,6314 -123748,COc1ccc(C(=O)N2CCCC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1,0,0.54956174,2806 -123749,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccc(C)cc2)s1,0,0.53836286,2979 -123753,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O,0,0.6880321,1204 -123761,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.49486834,3669 -123766,COc1ccccc1NC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.5517769,2785 -123769,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1,0,0.31885248,8227 -123781,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1,0,0.35849965,6898 -123783,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.113052726,20416 -123784,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.12053918,19891 -123786,COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)CC2COCCO2)cc1,0,0.41105983,5420 -123795,COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.1784978,15746 -123797,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.1166017,20168 -123806,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1,0,0.30841845,8663 -123808,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C(C)=O)c1C,0,0.36969873,6530 -123810,CN1C(=O)/C(=C2/C=Cc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.41266534,5370 -123811,CCOc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.12140897,19841 -123823,CCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.34392425,7358 -123837,Cc1cc(C)cc(N(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.08066062,22317 -123853,Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.57291335,2508 -123877,CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1,0,0.27400994,10099 -123887,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.43153808,4941 -123891,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.11717472,20127 -123893,COc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc(OC)c1OC,0,0.49962378,3589 -123894,CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2,0,0.4314974,4942 -123903,COc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.39536458,5811 -123910,CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.18167506,15505 -123954,CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccccc1O,0,0.59089786,2268 -123956,CCOC(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)OCC,0,0.40280855,5610 -123963,CCCCCC1CC(=O)C=C(C)C1C(=O)OC,0,0.1887516,15030 -123987,CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3,0,0.6403431,1635 -123994,CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21,0,0.1977411,14382 -123998,COc1ccc(N/N=C(/C(C)=O)N2CCCc3ccccc32)cc1,0,0.3602605,6841 -124012,CNC(C(=O)c1ccccc1)C(OC(C)=O)c1cccc([N+](=O)[O-])c1,0,0.14477327,18153 -124016,NNC(=O)c1ccc(Cn2cc(Cl)cn2)o1,0,0.25034043,11306 -124017,CNC(C(=O)c1ccccc1)C(OC)c1cccc([N+](=O)[O-])c1,0,0.16587417,16650 -124025,CCOc1ccc(S(N)(=O)=O)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.27631626,9980 -124027,CC(C)CCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.120217144,19915 -124047,CCCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O,0,0.3636356,6709 -124074,CCOC(=O)N1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.15616657,17343 -124084,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.16701761,16563 -124135,Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1,0,0.2789004,9857 -124142,CCN(CC(=O)NC(C)C)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1,0,0.21604314,13244 -124148,CCCC[C@@H]1CNC(=S)N1CC1CCCCC1,0,0.2302096,12463 -124162,CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.11886684,20008 -124167,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C1CC1,0,0.44461423,4669 -124176,O=C(CSc1nccc(=O)[nH]1)c1c[nH]c2ccccc12,0,0.28074148,9775 -124180,NC(=O)NCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.16321732,16818 -124210,Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22760426,12594 -124212,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.22249524,12893 -124230,CC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1,0,0.24301341,11721 -124238,O=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.62745005,1772 -124259,NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16463476,16727 -124312,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.09787064,21407 -124358,O=C(O)c1cccnc1Sc1ccccc1Cl,0,0.20358217,14019 -124395,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2c1,0,0.34107536,7465 -124407,CSCCC1NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O,0,0.13797154,18606 -124413,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1Br,0,0.10129374,21168 -124478,C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.48595807,3840 -124491,O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.49636376,3641 -124493,O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1,0,0.26111296,10763 -124501,NC(=O)c1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.14031635,18443 -124528,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.117673755,20093 -124533,COCCOC(=O)c1c(NC(=O)CNC2CCCc3ccccc32)sc(C(N)=O)c1C,0,0.5350978,3035 -124539,CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1Br,0,0.12528841,19546 -124563,O=C(O)COc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1,1,0.70170856,1099 -124585,O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,0,0.17345911,16094 -124589,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(C)cc1,0,0.27894735,9854 -124608,CCOc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.27916285,9847 -124610,CCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1,1,0.87234515,123 -124617,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1,0,0.11886477,20009 -124624,Cn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1,0,0.14718443,17952 -124629,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.24558224,11581 -124674,CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.48848224,3784 -124681,CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.5717715,2517 -124689,COC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C,1,0.587553,2318 -124700,CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(F)cc3)c2C1,0,0.7161911,970 -124704,COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(OC)c1O,0,0.5778689,2440 -124713,O=CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1,0,0.1428406,18284 -124730,Cc1ccc2c(c1)COc1c3ccc(C(=O)NCCO)cc3nn1-2,0,0.29134378,9328 -124734,COc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.059112176,23138 -124764,O=C(O)c1cc(NN=C2CCN(Cc3ccccc3)CC2)ccc1Cl,0,0.39637306,5781 -124767,Cc1cc(=O)[nH]c(SCC(=O)NN(c2ccccc2)c2ccccc2)n1,0,0.18678194,15160 -124792,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1OC,0,0.09905402,21328 -124797,O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc2N1,0,0.13869515,18543 -124823,CC1=C(C(N)=O)C(c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1,0,0.22072203,12986 -124829,O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1,0,0.26694947,10448 -124834,Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1S(=O)(=O)N1CCOCC1,0,0.11656336,20177 -124838,CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.1531395,17551 -124847,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCc2ccccc2C1,0,0.27262864,10182 -124857,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1,0,0.1352428,18789 -124881,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(F)cccc3F)CC2)cc1,0,0.09851653,21364 -124900,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccs1,0,0.30336303,8865 -124902,NS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1,0,0.54903233,2817 -124905,C=CCn1c2ccccc2c2nnc(SCC(=O)NC(C(=O)OC)C(C)C)nc21,0,0.19352551,14683 -124908,CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.4065366,5514 -124925,CCc1nn(CC(=O)NCCCN(CC)Cc2ccccc2)c(=O)c2cc3sccc3n12,0,0.15651146,17325 -124941,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C(=O)O)cc4)nn32)cc1OC,0,0.21712357,13176 -124961,COC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20146036,14147 -124968,CCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.42056248,5186 -124973,O=C1NC(=Nc2cccc(O)c2)S/C1=C\c1cccnc1,0,0.7839274,505 -124997,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.7595881,657 -125005,CCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.60676396,2046 -125019,CC1(C)CC2(CCO1)C(Nc1ccccc1)=NC(=S)N2c1ccccc1,0,0.40828866,5474 -125026,CCc1nnc(NC(=O)CCC(=O)NCc2ccc(OC)cc2)s1,0,0.11833042,20049 -125037,NC(CCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O,0,0.366924,6616 -125048,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cccc(O)c3)sc2=O)c1,0,0.60874206,2007 -125052,CCc1ccc2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1,0,0.61669004,1895 -125061,O=C(O)c1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1,0,0.61770684,1884 -125073,COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.15604702,17354 -125074,O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.3245004,8017 -125093,COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.34007162,7498 -125096,Cc1ccc2[nH]c(O)c(N=NC(N)=S)c2c1,0,0.24102497,11835 -125108,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Cl)c1,0,0.21704808,13181 -125111,Cc1ccccc1NC(=O)Cc1nnc(N)s1,0,0.094128326,21623 -125112,Nc1nnc(CSCc2ccccc2Cl)s1,0,0.24460788,11634 -125158,O=c1[nH]c2cc(S(=O)(=O)CCO)ccc2o1,0,0.2549981,11045 -125165,N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.8177066,326 -125176,Oc1c(C=Nc2ccc(Cl)cn2)sc2ccccc12,0,0.80586684,386 -125177,Oc1nc(Nc2ccc(F)cc2)sc1/C=C1\C=Nc2ccccc21,1,0.8670488,138 -125178,COc1ccc(OC)c(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1,0,0.48342454,3888 -125193,CCOc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1,0,0.27351528,10132 -125204,COc1ccc(Cc2nnc(N/N=C/c3ccc(Br)cc3)[nH]c2=O)cc1OC,0,0.5298921,3121 -125217,COc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1,0,0.4143923,5325 -125220,COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1O,0,0.2514507,11244 -125228,O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.51566875,3324 -125230,COc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc(OC)c1OC,0,0.7136982,992 -125254,Cn1cccc1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.24674444,11517 -125260,COc1ccc(/C(C)=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c(OC)c1,0,0.37191623,6465 -125261,COc1ccc(N2C(=S)NC3CS(=O)(=O)CC32)cc1,0,0.24684699,11514 -125270,N#Cc1c(N)n(-c2ccc(N)cc2)c2nc3ccccc3nc12,0,0.929484,21 -125282,CCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=S)[nH]c1=O,0,0.2784553,9880 -125291,Cc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.7433802,762 -125299,COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1,0,0.15457916,17462 -125305,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)cc1,0,0.73357785,824 -125317,O=C(O)c1ccccc1N=Nc1c(O)[nH]c(=O)[nH]c1=O,0,0.14779578,17905 -125320,Cc1cccc(NNC(=O)C(=O)NNc2cccc(C)c2)c1,1,0.28069922,9777 -125329,COc1cc(/C=N/Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O,0,0.8639507,148 -125355,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,0,0.32119644,8138 -125416,Cc1cccc(OCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1,0,0.49872574,3605 -125423,O=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1,0,0.12828387,19311 -125424,COc1ccc(CCn2c(O)c(C=Nc3ccc(F)cc3)c(=O)[nH]c2=O)cc1OC,0,0.2807391,9776 -125449,COc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1,0,0.4867433,3821 -125456,Cc1ccc(NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.38523164,6079 -125461,O=c1c2[nH]c3ccc(Br)cc3c2ncn1Cc1ccncc1,0,0.3609619,6811 -125470,NNC(=O)CS(=O)(=O)CS(=O)(=O)CC(=O)NN,0,0.24220672,11767 -125524,O=C(O)c1ccc(COc2ccc3ccccc3c2)o1,0,0.34769663,7230 -125525,CC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.3093145,8628 -125540,COc1ccc2c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1,0,0.5943648,2216 -125544,Cc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1,0,0.38316938,6146 -125561,Nc1nc(NCc2ccco2)nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.64254636,1613 -125565,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1,0,0.3311523,7782 -125573,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1,0,0.16248006,16880 -125590,CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3CC(N)=O)CO1,0,0.28822887,9452 -125597,O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.09863875,21358 -125600,O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1,1,0.91357815,41 -125611,CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.21024606,13571 -125619,Cc1ccccc1NC1=NC(=S)N(CC(N)=O)C12CCOC(C)(C)C2,0,0.13171273,19042 -125620,CCC1(C)Cc2nc(Cl)c(C#N)cc2CO1,0,0.41859055,5225 -125641,O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)c1cnccn1,0,0.26481885,10564 -125647,O=C(NNC(=O)C1C2CCCCC21)c1coc(=O)c(Br)c1,0,0.3274637,7909 -125667,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,0,0.49876353,3603 -125686,CC(C)[C@H]1CN=C2N(C[C@H](C)NC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.26073232,10784 -125696,COC(=O)CCSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.04797388,23360 -125708,Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O,0,0.5639429,2633 -125712,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1CO,0,0.24030817,11886 -125719,Nc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl,0,0.49917993,3597 -125723,CCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.32571483,7972 -125725,CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)N1CCCCC1,0,0.31864232,8237 -125733,CCN(CC)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.17691621,15855 -125741,Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,0,0.5660501,2599 -125751,CC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C,0,0.15588027,17365 -125755,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)CC(C)C1,0,0.04792633,23362 -125776,COc1ccc(N)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.37283772,6442 -125781,CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.08299004,22211 -125806,CCOP(=O)(OCC)c1cc(C)c(O)c(C(C)(C)C)c1,0,0.41962898,5215 -125811,COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1O,0,0.8325619,255 -125816,O=C(CSc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.18536761,15262 -125830,CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O,0,0.16200548,16911 -125833,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)c(O)c1,0,0.23640224,12101 -125836,N#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,1,0.29453206,9185 -125857,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccnc1Cl,0,0.18381155,15368 -125873,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)C1,0,0.14781795,17904 -125875,O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.25901988,10871 -125876,CN(C)S(=O)(=O)c1cccc(NC(=O)NCCCl)c1,0,0.27185184,10220 -125883,COc1cc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.8610398,158 -125888,CSCCC(N=C(NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O,0,0.1464075,18017 -125899,CCOC(=O)CC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.099268,21311 -125911,CC(C)N(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.2680687,10392 -125914,Cc1c(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C,0,0.08483639,22111 -125917,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.099822514,21280 -125932,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl,0,0.19873552,14339 -125934,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NCCCl)c1,0,0.31460285,8405 -125973,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1,0,0.2681549,10388 -126005,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.1344814,18841 -126024,Cc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2n1-c1ccc(Br)cc1,0,0.29383874,9221 -126037,COc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1OC,0,0.23230639,12322 -126066,CCOC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2CCCN2CCOCC2)cc1,0,0.24830586,11424 -126074,COCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.26146895,10741 -126076,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1OC,0,0.32031742,8169 -126110,CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21,0,0.3390597,7542 -126119,Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1,0,0.36295134,6733 -126120,CCOC(=O)N1CCC(NC(=O)CC(NS(=O)(=O)c2ccc(C)cc2)c2ccco2)CC1,0,0.092805244,21712 -126157,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1,0,0.45329174,4495 -126158,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCc1ccccc1,0,0.1340517,18866 -126165,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.122142896,19776 -126179,CCc1ccccc1NC(=O)C(CC)Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,1,0.58674985,2332 -126199,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)c2cc1OC,0,0.1586062,17184 -126210,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.058479924,23159 -126219,O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1,0,0.43559062,4856 -126224,CN(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.2617125,10729 -126266,CCN(CC)C(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12,0,0.23658288,12091 -126275,COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1,0,0.36467895,6683 -126305,CC1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.14315364,18260 -126334,COc1ccc(OC)c(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)c1,0,0.29722333,9090 -126340,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2OC)cc1OC,0,0.12943962,19221 -126362,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)ccc1OC,0,0.35604948,6972 -126363,COc1cc(OC)c(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC,0,0.46350452,4287 -126381,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1,0,0.3548696,7002 -126385,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.6525515,1529 -126392,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.5972728,2175 -126393,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.10970338,20654 -126394,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.75834477,666 -126413,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1,0,0.27584732,10002 -126414,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.616392,1902 -126428,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.6720317,1348 -126431,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(C(F)(F)F)cc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.50263524,3536 -126435,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.39724416,5756 -126439,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.67392725,1335 -126442,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.115455136,20252 -126443,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.11582173,20221 -126453,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.123939954,19635 -126454,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.16797091,16502 -126486,CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,0,0.6830674,1254 -126489,C=C(CO)C1Cc2cc(C(C)=O)ccc2O1,0,0.28137493,9744 -126491,COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O,0,0.34086892,7476 -126496,CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,1,0.70013833,1106 -126522,O=C(NC1CC1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.35887268,6882 -126534,COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCOC,0,0.25366712,11121 -126557,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.060887095,23099 -126565,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.093517385,21662 -126574,COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,0,0.67979866,1284 -126576,Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(O)c2)cc1,0,0.56075555,2669 -126584,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O,0,0.67306036,1340 -126586,O=C1NC(=O)/C(=C/c2cccc(O)c2)N1,0,0.5331284,3067 -126589,NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.2961842,9127 -126595,Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1,0,0.3714352,6482 -126596,N=C(N)n1c(N)nc2ccccc2c1=O,0,0.3216489,8121 -126605,COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3,0,0.6813726,1269 -126608,COC(=O)[C@]12OC[C@]34C([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24,1,0.45090225,4541 -126612,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2,0,0.75732726,671 -126633,CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.119649425,19956 -126665,COCCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC,0,0.18431684,15346 -126683,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1,0,0.21615939,13238 -126695,COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.1063565,20859 -126706,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccccc3)C=C2C1=O,0,0.41740233,5257 -126716,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO,0,0.3167779,8310 -126725,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCCO,0,0.101374984,21162 -126733,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.4667183,4210 -126751,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.29173246,9311 -126754,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.38588834,6068 -126780,COCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.26901457,10349 -126808,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.400554,5673 -126812,CCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1,0,0.2355255,12150 -126825,O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1ccccc1,1,0.82320523,300 -126830,COc1cc(NC(=O)c2ccc(N)nc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.70967054,1031 -126837,COc1cc(NC(=O)c2ccnc(N)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.6561361,1489 -126839,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1nccnc1N,0,0.5445916,2887 -126844,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1,0,0.3943381,5838 -126848,CC(=O)Nc1nnc(CCN(CCc2nnc(NC(C)=O)s2)[N+](=O)[O-])s1,0,0.24878794,11402 -126852,O=C(O)c1cc(/C=C/C(=O)c2cc(F)ccc2O)c2c(c1)COCO2,0,0.8070554,382 -126861,Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2,0,0.48201394,3920 -126885,Cc1c(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)c2ccccc2n1C,0,0.7852118,497 -126894,Cc1nc2nc(SCC(=O)c3ccccc3)[nH]c2cc1Br,0,0.5681464,2562 -126907,CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1,0,0.29702076,9096 -126909,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1,0,0.26696253,10444 -126913,CCCn1nc(NC(=O)c2cccs2)c2cc3cc(C)ccc3nc21,1,0.8540967,178 -126934,COc1ccc2c(N)c(C(=O)NN)[nH]c2c1,0,0.48146284,3935 -126938,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1,0,0.098061524,21392 -126952,CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O,0,0.31076723,8561 -126979,C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1cccc(O)c1,0,0.3509729,7132 -126982,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)cc21,0,0.21699041,13185 -126986,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,0,0.45415008,4480 -126990,O=C(Nc1nnc(-c2ccc(F)cc2)s1)Nc1ccccc1F,0,0.4715311,4111 -127001,O=c1[nH]c2cccnc2n1-c1cccc([N+](=O)[O-])c1,0,0.27286214,10169 -127026,Cn1c(=O)c2[nH]c(SCC(=O)c3ccc(F)cc3)nc2n(C)c1=O,0,0.13522185,18791 -127049,O=C(O)CN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.41095695,5423 -127055,O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1,0,0.626262,1791 -127060,O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.2112392,13511 -127065,COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1,0,0.105711326,20902 -127076,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCNC(=O)OC(C)(C)C,0,0.16576336,16655 -127096,NNc1n[nH]c(=S)n1N,0,0.17910852,15699 -127099,O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.23766208,12034 -127104,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCCO)ncnc4c23)CO1,0,0.8836512,92 -127110,NNC(=O)c1ccc(OCC2CC(c3ccc(Cl)cc3)=NO2)cc1,0,0.39772305,5744 -127145,C/C(=N\NC(=O)c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31103405,8547 -127162,Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)n[nH]1,0,0.316589,8318 -127173,Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C,0,0.24351363,11693 -127181,Cc1cc(C)c2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.34385237,7361 -127207,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.112602994,20452 -127226,Cc1ccc(-c2[nH]c3cc(C(N)=O)ccc3c(=O)c2O)cc1,0,0.51128453,3400 -127237,COCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.08345523,22193 -127248,COc1ccc2oc(=O)c(C(=O)Nc3ccccc3O)cc2c1,0,0.5840795,2372 -127279,COc1ccc(CCn2nnnc2C(c2ccc(Cl)cc2)N2CCN(C)CC2)cc1OC,0,0.34704068,7251 -127300,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2,0,0.22642231,12663 -127301,COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.24591179,11563 -127313,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.20689468,13778 -127318,N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3,1,0.77072847,582 -127332,C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1,0,0.73991644,784 -127356,CN1C(N)=NC(=O)/C1=C/c1ccc(F)cc1,0,0.48367935,3882 -127388,O=c1c2c3c(sc2n2c(=S)[nH]nc2n1-c1ccccc1)CCC3,0,0.32538015,7988 -127431,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.5847535,2360 -127479,O=C(Cc1cccs1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.2670227,10440 -127500,Cc1nc([N+](=O)[O-])cn1CCC#N,0,0.24245955,11756 -127502,CCCCc1c(C)nc2cc(-c3ccco3)[nH]n2c1=O,0,0.32431215,8020 -127521,Cc1nnsc1C(=O)NNc1ccc(C(C)(C)C)cc1,0,0.36070254,6826 -127544,CCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1,0,0.4369958,4825 -127549,O=C1CCN(Cc2ccccc2)C(=O)N1c1ccccc1,0,0.26612458,10487 -127560,Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)no1,0,0.40955472,5455 -127562,Cc1ccc(C(O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1,0,0.5775191,2447 -127563,COc1ccc(SCCC(=O)NCc2ccncc2)cc1,0,0.23328055,12255 -127576,CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1,0,0.19021894,14929 -127580,O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)NCc1ccccc1,0,0.20533523,13897 -127590,Cc1noc(C)c1C(=O)NNc1cc(Cl)ccc1Cl,0,0.31509095,8387 -127610,CN(CCc1ccccn1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.19649701,14478 -127614,CCCS(=O)(=O)C/C(N)=N/OC(=O)c1ccc(Cl)cc1,0,0.21468264,13310 -127661,CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl,0,0.35435027,7021 -127693,CN(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.31271365,8471 -127712,COc1ccccc1OCC(O)CNCc1ccc2c(c1)OCO2,0,0.29376402,9227 -127734,CN(CCc1ccccn1)C(=O)Nc1cccc(Cl)c1,0,0.14530566,18107 -127752,CN(C)c1cccc2c1c(NC(=O)c1ccc(Cl)cc1)nn2C,0,0.4546658,4468 -127765,CCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C,0,0.36820298,6579 -127781,N#CCCN(Cc1ccccc1)C(=O)c1cccs1,0,0.19883335,14332 -127795,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl,0,0.5362407,3011 -127810,CCOC(=O)C(=CNc1cscc1S(=O)(=O)C(C)C)C(=O)OCC,0,0.21806209,13123 -127837,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1,0,0.1159755,20213 -127879,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)O,0,0.5885983,2301 -127891,O=C(O)CCC(=O)N1CCN(c2ncccn2)CC1,0,0.08545784,22082 -127892,O=C(O)CCCC(=O)N1CCN(c2ncccn2)CC1,0,0.078072265,22461 -127956,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc1,0,0.085146785,22090 -127959,Cc1nc(-c2ccccc2)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl,0,0.80926234,370 -127960,Cc1ccc(Oc2c(C)nc(-c3ccccc3)[nH]c2=O)cc1,0,0.68881047,1197 -127965,CC(C)S(=O)(=O)c1cnc(N2CCOCC2)nc1N,0,0.14271362,18293 -127971,CCc1cccc(C)c1NC(=O)N(C)C1CCCCC1,0,0.14633602,18024 -128014,COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2c(F)cccc2Cl)C1=S,0,0.31649888,8322 -128052,CCOC(=O)C(=CNc1cccnc1Oc1ccc(C)c2c1CCC2)C(=O)OCC,0,0.5542546,2757 -128057,Nc1ccc(Oc2ccccc2F)nc1,0,0.31524372,8375 -128062,CCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1,0,0.17187747,16236 -128065,Nc1cccnc1Oc1ccc(F)cc1F,0,0.31861064,8238 -128074,CC(C)(C)c1ccc(C(=O)NNc2ncccc2-n2cccc2)cc1,0,0.38357455,6131 -128083,CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)NC(C)C)c1C,0,0.32308745,8064 -128093,CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.33139798,7770 -128110,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.4157195,5294 -128120,N#Cc1sc(C(N)=O)c(-c2ccccc2)c1-c1ccccc1,0,0.8314818,263 -128147,O/N=C/c1cc(Br)cs1,0,0.4023118,5628 -128149,COC(=O)/C(C#N)=C/c1cc(C)sc1C,0,0.4859266,3841 -128156,COC(=O)c1ccc(C(=O)O)nc1,0,0.06221797,23057 -128183,CC(C)C(=O)NNc1ccc(C(F)(F)F)cn1,0,0.16987967,16366 -128190,COc1ccc(C(=O)Nc2cccnc2Sc2ccc(Cl)cc2)cc1,0,0.5694237,2544 -128212,Cc1noc(C)c1C(=O)N(C)Cc1ccccc1,0,0.21602705,13246 -128243,O=C(CSC(=S)N1CCCCC1)c1c(F)cccc1F,0,0.15715493,17279 -128264,C#CCSc1nc(C)cc(C(=O)OCC)c1C#N,0,0.3600117,6853 -128266,COC(=O)Nc1cc(C)n(-c2ccccc2)n1,0,0.16523863,16689 -128284,COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.36331642,6716 -128288,C/C(=N\NC(N)=O)c1ccccc1Cl,0,0.26711398,10437 -128291,N#Cc1c(F)cccc1NCc1cccs1,0,0.35411614,7024 -128307,CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1F,0,0.22291246,12863 -128334,Cc1ccc(Nc2ccccc2)nn1,0,0.20772363,13720 -128342,ONC(=Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.2608841,10776 -128357,CN(NC1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl,0,0.68445843,1235 -128367,COc1nccc(C(F)(F)F)c1C(=O)Nc1ccc(Cl)cc1,0,0.46427155,4274 -128369,COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(OC)c2)CC1,0,0.43839136,4789 -128384,C/C=C/C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.5688365,2551 -128407,COc1ccc2nnc(-c3ccc(C(F)(F)F)cc3)n2n1,0,0.20109071,14167 -128408,CCOC(=O)C(=CNc1nc2ccc(C(=O)OCC)cc2s1)C(=O)OCC,0,0.53595144,3018 -128431,ONC(=Nc1ccccc1Cl)c1ccccc1Cl,0,0.5361415,3013 -128448,COc1cccc(/C=N/NC(=S)NC2CC3CCC2C3)c1OC,0,0.4780579,4006 -128454,COc1ccc(C(C)=O)cc1CSc1nnc(SCc2cc(C(C)=O)ccc2OC)s1,0,0.4850518,3861 -128474,COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1,0,0.42335987,5118 -128476,CN(C)C(=S)Nc1ccc(Cl)cc1,0,0.26821905,10386 -128484,CN(C)C(=S)NC(C)(C)C,0,0.25445253,11072 -128490,CSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1,0,0.27436623,10083 -128493,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccccc1,0,0.35815635,6912 -128495,Clc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1,0,0.8224533,303 -128497,COCCCNC(=S)N/N=C/c1ccc2ccccc2c1,0,0.4056749,5530 -128504,Cc1cc(OC(=O)N(C)C)nc(SCc2c(Cl)cccc2Cl)n1,0,0.408691,5468 -128515,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1,0,0.4597852,4373 -128530,Cc1cc(C)c(NC(N)=S)c(C)c1,0,0.238182,12003 -128542,COc1ccc(N=N/C(C(C)=O)=C(/C)O)cc1,0,0.20745401,13742 -128544,COc1ccccc1C1CCN(C(=O)c2cccs2)CC1,0,0.14745815,17927 -128557,CCc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.6728262,1343 -128573,CC1=NNC(=O)C1Cc1ccc(F)cc1,0,0.20816985,13695 -128587,C=CC(=O)NCc1ccc(-c2csnn2)cc1,0,0.23356411,12242 -128608,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,0,0.089564286,21874 -128629,CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C,0,0.27923027,9846 -128643,CC(=O)Nc1nnc(-c2c(-c3ccccc3Cl)noc2C)o1,0,0.42231447,5147 -128656,Cc1nc(Sc2ccc(Cl)cc2)c(C#N)c(C)c1[N+](=O)[O-],1,0.82127565,310 -128685,O=C(O)CCNc1ccc(Cl)cc1,0,0.23385394,12229 -128686,Cc1cc(Nc2ccccc2C(=O)O)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.20493008,13926 -128694,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCSCC1,0,0.20506254,13916 -128699,Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.68898684,1193 -128725,Cc1ccsc1CNC(=O)c1c(-c2ccccc2)noc1C,0,0.35791063,6923 -128730,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,0,0.42210028,5151 -128752,CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1,0,0.2967697,9104 -128769,CC(=O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.23652388,12095 -128781,CCOC(=O)c1cncc(C#CCO)c1,0,0.2154545,13274 -128782,CCOC(=O)CNC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C,0,0.10537227,20922 -128786,COC(=O)c1cc(=O)c2cccc(OC)c2[nH]1,0,0.20366596,14011 -128805,COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C,0,0.34502128,7317 -128816,Cc1cc(C(=O)Nc2cc(C(C)(C)C)on2)c(C)o1,0,0.45528984,4458 -128826,Cc1csc2nc3cc(C(N)=O)ccc3c(=O)n12,0,0.2557888,11017 -128828,N#Cc1c2ccccc2nc2ccccc12,0,0.6229076,1827 -128841,CC(=O)O/N=C(\N)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.21844605,13106 -128842,Clc1ccccc1Sc1ccc(-c2ccccn2)s1,0,0.65783626,1472 -128849,O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCO2,0,0.24347179,11696 -128867,COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1,0,0.7360821,806 -128899,CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)c1nnc([C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)o1,0,0.30561224,8775 -128908,O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)cc(Cl)c1,0,0.66693115,1389 -128910,Cn1c(=O)c2c(ncn2CC(COCc2ccccc2)OCc2ccccc2)n(C)c1=O,0,0.4831108,3895 -128920,COC(=O)c1cnc(NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F,0,0.30593303,8758 -128934,COc1ccc(-c2csc(COC(=O)C(C)(C)C)n2)cc1,0,0.3746586,6400 -128951,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(C)cc1,0,0.6700286,1359 -128958,O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.16560544,16667 -128973,Cc1ccc(-n2ncc(-c3nn[nH]n3)c2N)cc1,0,0.19891803,14325 -129003,NNC(=O)Cn1nc2n(c1=O)-c1ccccc1SC2,0,0.1265483,19457 -129022,CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2cc(C)nn2c1=O,0,0.30890512,8642 -129046,Cc1nn(Cc2cccc(C(N)=O)c2)c(C)c1Br,0,0.2725991,10186 -129061,O=C(c1ccc(C(F)(F)F)cc1)n1ccc(-c2cccs2)n1,0,0.27882302,9862 -129074,O=C(CSc1nccc(-c2cccs2)n1)Nc1ccccc1,0,0.22683139,12635 -129091,Cc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)o1,0,0.32097116,8148 -129099,Cc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl,0,0.28290808,9673 -129108,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1F,0,0.3398937,7510 -129152,CCOC(=O)C(=CNc1cc(OC)ccc1-n1cccc1)C(=O)OCC,0,0.43357,4894 -129161,N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1,0,0.6605449,1453 -129177,O=C(c1ccccc1Cl)N1CCSCC1,0,0.15999113,17080 -129199,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1ccc(F)cc1,0,0.45867133,4394 -129225,COC(=O)c1ccc(S(=O)(=O)NCc2ccc(OC)cc2)n1C,0,0.19184339,14807 -129238,O=[N+]([O-])c1cccc(-c2nnc(C3CC3)o2)c1,0,0.18488444,15299 -129261,CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-],0,0.64473003,1594 -129273,C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O,0,0.34140086,7453 -129302,CC(C)c1ncc(S(=O)(=O)c2ccc(C(F)(F)F)cn2)c(N)n1,0,0.47038674,4141 -129306,C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccccc1C,0,0.1345848,18828 -129317,CNC(=O)n1cc(C)c(-c2cccs2)n1,0,0.18870516,15035 -129345,CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1,0,0.31816602,8253 -129353,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1CCCC1,0,0.22678661,12638 -129377,Cc1ccc(F)cc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.31587324,8351 -129432,Cc1ccccc1C(=O)Nc1nc2c(C)csc2c(=O)s1,0,0.550718,2796 -129446,Cc1cc(C(N)=O)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.48786986,3797 -129464,CC(C)Nc1nc2cccnc2s1,0,0.33044305,7807 -129470,CN(C)/C=N/N(C)c1ncccc1[N+](=O)[O-],0,0.34710136,7247 -129478,CC(C)Sc1nnc(OC(=O)N(C)C)n1-c1ccccc1,0,0.12316459,19707 -129487,CCOc1c(N2CCOCC2)c(=O)c1=O,0,0.17312826,16123 -129497,NC(=O)C1CCN(CC(O)CSc2ccccc2)CC1,0,0.17065457,16323 -129499,NC(=S)Cc1ccc(Cl)cc1Cl,0,0.3369224,7611 -129521,Cc1ccccc1NC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C,0,0.57701313,2455 -129527,CCOc1c(Nc2ccc(C(C)C)cc2)c(=O)c1=O,0,0.43296194,4909 -129533,COc1ccccc1NC(=O)N1CCN(CCc2ccccc2)CC1,0,0.19695552,14443 -129538,O=C(NCc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1,0,0.38835594,5992 -129555,Cc1cc2c(cc1C)CN(c1ccccc1)C2,0,0.45572498,4445 -129561,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O,0,0.32056642,8161 -129574,O=C(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.18713413,15129 -129579,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.1753713,15961 -129583,O=C(COc1ncnc2cc(Cl)ccc12)c1ccccc1,0,0.45348525,4491 -129598,CCS(=O)(=O)c1ccc(O)c(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.13216178,19007 -129694,Cc1ccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1,0,0.55655015,2723 -129708,c1ccc(-c2nccnc2-c2ccccc2)cc1,0,0.44334987,4689 -129728,N/C(COc1cc(Cl)cc(Cl)c1)=N\O,0,0.21126737,13509 -129731,C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1,0,0.25514838,11033 -129739,Cc1nn(C)c(C(=O)Sc2cccc(Cl)c2)c1[N+](=O)[O-],1,0.31007817,8585 -129754,COC(=O)c1ccc(Cn2nnc3ccccc32)cc1,0,0.23173892,12370 -129759,Cc1ccc(C(=O)Nc2nn(C)c3cccc(F)c23)cc1,0,0.31493196,8396 -129787,Cc1ccc(-c2noc(-c3ccno3)n2)cc1,0,0.27905786,9852 -129788,Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1,0,0.63921237,1647 -129789,Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCCN1CCOCC1,0,0.44446158,4672 -129791,Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.7066319,1053 -129809,N#C/C(=C\c1cccs1)C(=O)c1ccccc1,0,0.7484712,724 -129820,O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2)CC1,0,0.29200035,9296 -129827,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc(Cl)cc1Cl,0,0.8737765,117 -129829,Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1,0,0.5075779,3457 -129838,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1,0,0.21016447,13576 -129846,CCOC(=O)c1cn2nc(Oc3ccc(OC)cc3)ccc2n1,0,0.3225387,8086 -129854,CCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,0,0.24175058,11791 -129857,CSc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,0,0.7993848,419 -129859,CN1CCN(c2cc(C(F)(F)F)nc3ccc(F)cc23)CC1,0,0.61795527,1882 -129880,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1,0,0.8141056,343 -129898,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.3142716,8420 -129928,CSc1nnc(SCC#N)s1,0,0.2047313,13940 -129933,CC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.2899978,9378 -129939,COC(=O)c1c(NC(C)=O)csc1C,0,0.28060943,9782 -129944,COC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.29676956,9105 -129958,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(C)=O)cc1,0,0.37598813,6367 -129962,O=C(c1ccc(F)cc1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1,0,0.49148375,3728 -129967,N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)OC2,0,0.21986745,13047 -129989,Cn1nccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.18322784,15399 -130037,CCn1c(O)c(C#N)c(C)cc1=O,0,0.27630264,9983 -130050,O=C(CC1NCCN(Cc2ccccc2)C1=O)Nc1ccccc1,0,0.19620511,14501 -130055,CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1,0,0.3251324,7998 -130070,CSC(=NCc1ccco1)NC#N,0,0.27961794,9820 -130087,CCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.28034994,9793 -130096,COC(=O)c1sccc1NC(=S)Nc1cccc(F)c1,0,0.2686642,10360 -130101,Cn1ncc(C(=O)Nc2ccc(Cl)cc2)c1C(F)(F)F,0,0.29821625,9050 -130102,CCOC(=O)CC(=O)Nc1ccn[nH]1,0,0.09003455,21850 -130128,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1,0,0.7263832,892 -130148,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccccc1,0,0.6508095,1546 -130160,Cc1nc2c(C)cccc2c2c1CCS2,0,0.48607317,3838 -130181,Cc1ccccc1NC(=O)Nc1cc(-c2ccccc2)nn1C,0,0.3642344,6692 -130209,CC(=O)c1csc(COc2ccccc2)n1,0,0.17143333,16270 -130211,O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.22222604,12905 -130213,CC(=O)c1csc(COc2ccc(Cl)cc2)n1,0,0.28676713,9521 -130224,N/C(CSc1ncccc1C(F)(F)F)=N\O,0,0.18995556,14947 -130243,COc1ccc(C(=O)c2ccc(OC)cc2OC)cc1,1,0.4629895,4298 -130255,Cc1cc(-c2nnnn2-c2cc(Cl)cc(Cl)c2)no1,0,0.42478713,5087 -130264,O=C(Nc1ccc(Cl)cc1Cl)c1csc(-c2cccnc2)n1,0,0.71160454,1009 -130283,O=C(CNc1ccccc1C(=O)O)c1ccccc1,0,0.22256112,12885 -130314,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/C(=O)O,1,0.7549842,688 -130344,Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(C)(=O)=O,0,0.34446734,7334 -130367,CC(=O)/C(N=Nc1ccc(OC(F)(F)F)cc1)=C(\C)O,0,0.23911476,11941 -130379,CC(C)(C)C(=O)Nc1ccc(-c2cc3cc(Cl)ccc3o2)cc1,0,0.7456723,743 -130383,Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1,0,0.82179654,306 -130417,CCOC(=O)N1CCC(NC(=O)c2ccccc2C(=O)O)CC1,0,0.040791456,23458 -130425,Cc1nc(-c2cccs2)sc1C(=O)NN,0,0.548056,2835 -130426,CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1,0,0.1943551,14635 -130457,FC(F)(F)c1ccc(CSc2ccccn2)cc1,0,0.2583135,10899 -130471,CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC,0,0.4134739,5350 -130478,CC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1,0,0.303513,8858 -130484,COCC(C)NC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.28303057,9666 -130501,CCOC(=O)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.08402153,22166 -130506,Cc1cc(C(=O)NNC(=O)c2cccc(C(F)(F)F)c2)no1,0,0.23570906,12140 -130514,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,0,0.46735308,4198 -130517,Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1,0,0.8314995,262 -130529,Cc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1,0,0.567826,2566 -130545,O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(C(F)(F)F)cc1,0,0.3573003,6938 -130575,COc1cc2c(cc1OC)C(C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2,1,0.6433094,1607 -130583,O=C(NNc1ccc(F)cc1F)C1CCC1,0,0.14121526,18395 -130586,O=C1CSC(c2ccccc2F)N1,0,0.1687298,16442 -130624,Cc1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1,0,0.36532268,6662 -130628,CCOC(=O)COc1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)c1C#N,0,0.824306,296 -130652,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.67764074,1298 -130654,CSc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.3359222,7642 -130694,Cc1csc2c(=O)n(CCO)c(=O)[nH]c12,0,0.18048286,15597 -130708,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.10569674,20903 -130726,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.23745987,12042 -130738,Cc1nnsc1-c1onc(C)c1C(=O)O/N=C/c1ccc(Cl)cc1,0,0.6480093,1566 -130748,O=C(CCn1cccc(C(F)(F)F)c1=O)Nc1cccc(C(F)(F)F)c1,0,0.23064409,12432 -130752,O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(Cl)cc1,0,0.41781303,5246 -130789,Cc1cc(-c2c(C(=O)N3CCOCC3)c(C)nn2-c2ccccc2)no1,0,0.19113451,14860 -130796,Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.5018017,3552 -130808,COC(=O)c1cc(C)nc(Sc2ccccc2NC(C)=O)n1,0,0.28655508,9531 -130836,COc1ccccc1CC(=O)NCc1nn(-c2ccccc2)nc1C,0,0.36986384,6527 -130838,CSc1nsc(SC)c1C(N)=O,0,0.20600161,13850 -130842,NC(=S)Nc1ccc(Cl)cc1Cl,0,0.34571207,7296 -130849,COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F,0,0.10785067,20775 -130879,CCc1ccc(S(=O)(=O)NCC(O)COc2ccc(OC)cc2)cc1,0,0.3882547,5995 -130885,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncc(Br)cn2)CC1,0,0.504519,3503 -130908,COC(=O)c1cnn(-c2ccccc2)c1C(OC)OC,0,0.16834097,16468 -130918,C/C(=N\NC(N)=S)c1cccnc1,0,0.19626145,14494 -130935,CC(C)NC(=O)N(Cc1ccccc1)Cc1cccs1,0,0.3510247,7131 -130947,COc1cccc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1,0,0.455603,4449 -130951,Cc1ccc(-c2csnn2)cc1,0,0.23120864,12401 -130983,CC1(C)CN=C(Nc2ccc(F)c(Cl)c2)S1,0,0.2841081,9622 -130992,COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cnccn3)nc1C)CC2,0,0.7212791,928 -131018,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)cc1Cl,0,0.35141766,7119 -131026,COc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.19202983,14793 -131042,O=C(NCc1csc(-c2cccs2)n1)Nc1cccc(Cl)c1,0,0.44821313,4596 -131043,O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1,0,0.5153667,3330 -131044,COc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1,0,0.1764586,15892 -131048,Cc1cc(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])cc1C,0,0.41163203,5401 -131070,CC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.13454543,18831 -131073,COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccc(Cl)cc1,0,0.67939687,1288 -131082,Cc1ccc(-c2cnco2)cc1,0,0.26596326,10497 -131083,O=C(Nc1ccc(-c2csnn2)cc1)C(Cl)(Cl)Cl,0,0.4692119,4159 -131115,CC(=O)NNC(=O)c1nc(-c2ccccc2)c(C)o1,0,0.109875344,20628 -131118,COc1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1,0,0.32861704,7868 -131122,N#CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.23405254,12220 -131124,Cc1cccc(C)c1-n1nnnc1-c1cnccc1C(F)(F)F,0,0.39299187,5867 -131125,CCc1ccccc1-n1nnnc1-c1cnccc1C(F)(F)F,0,0.3109398,8552 -131134,O=C(NCc1ccccc1)c1ccc2nnsc2c1,0,0.1617675,16931 -131135,CC(C)(C)C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)cs1,0,0.36141798,6786 -131147,CN(C)C(=O)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,0,0.3178454,8265 -131160,CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1Cl,0,0.6528419,1523 -131168,O=C(NCc1ccccc1Cl)c1cnccc1C(F)(F)F,0,0.1877468,15093 -131169,CC(C)(C)NC(=O)C(=O)NC(=O)c1c(F)cccc1Cl,0,0.26872563,10356 -131175,CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)o1,0,0.47728378,4023 -131205,NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1,0,0.47926337,3978 -131206,COc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.3069458,8716 -131208,O=C(NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)c1cccc(C(F)(F)F)c1,0,0.50403273,3513 -131214,N#C/C(=C\c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1,0,0.54939866,2809 -131237,Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccccc1,0,0.44225985,4714 -131268,Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12,0,0.5476046,2846 -131274,COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)oc1C,0,0.22876552,12533 -131277,CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N,0,0.7094219,1033 -131279,CC(=O)NNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1,0,0.2362455,12110 -131283,O=C(O)CC1(CC(=O)Nc2ccc(F)c(Cl)c2)CCCCC1,0,0.15318508,17549 -131285,O=C(O)c1cn(C2CCCCC2)c2ccccc2c1=O,0,0.08598569,22052 -131299,COC(=O)c1csc(S(=O)(=O)N2CCCCC2)c1OC,0,0.1510317,17692 -131314,CC(C)(CC(=O)O)CC(=O)Nc1ccccc1Oc1ccccc1,0,0.15582152,17371 -131328,CNC(=S)NNC(=O)c1sc(-c2cc(C)on2)nc1C,0,0.37346202,6427 -131329,COC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc1C(OC)OC,1,0.89213043,71 -131333,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1F,0,0.18623643,15206 -131341,NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.36877695,6559 -131355,CC(=O)Nc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1Cl,0,0.102183945,21106 -131359,COCc1cc(=O)[nH]c(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)n1,1,0.5697901,2538 -131362,COCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1,0,0.17135657,16278 -131367,Cc1noc(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.24885401,11395 -131372,CCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N1CCCCC1,0,0.13928002,18506 -131374,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCCC1,0,0.24372548,11675 -131376,O=S(=O)(Nc1cccc(-c2nnco2)c1)c1ccc(Cl)cc1,0,0.37416083,6411 -131380,CCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O,0,0.19824903,14354 -131385,CSc1ccc(NC(=O)/C=C/C(=O)O)cc1,0,0.3264705,7949 -131393,COCc1cc(=O)[nH]c(SC)n1,0,0.14791685,17898 -131410,CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.19159296,14827 -131411,C/C(=N\N=C1\NC(=O)C(CC(=O)O)S1)c1ccccn1,0,0.16445754,16737 -131417,COc1ccc(NC(=O)CC(CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.23530634,12160 -131418,O=C(O)CC(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl,0,0.3175441,8276 -131425,CCCCCCCN=C(C)c1ccccc1O,0,0.7650785,627 -131474,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1,0,0.13504234,18802 -131481,CC1CN(c2ccc(NC(=O)c3ccco3)cc2C(=O)O)CC(C)O1,0,0.08595881,22053 -131484,N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.11704328,20136 -131489,CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1,0,0.5326268,3077 -131496,COc1cc(/C=C(\NC(C)=O)C(=O)O)cc(OC)c1OC,0,0.17305173,16130 -131510,CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O,0,0.1561385,17345 -131515,Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2C(F)(F)F)nn1C(C)(C)C,0,0.18269685,15436 -131520,O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2ncc(C(F)(F)F)cc2s1,0,0.59229535,2246 -131535,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CSCC(=O)O,0,0.14436689,18180 -131554,N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.113496035,20393 -131557,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,0,0.49884075,3600 -131572,COCCCNC(=S)N/N=C/c1ccccc1O,0,0.22529778,12731 -131574,COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O,0,0.47806814,4005 -131597,Cc1cc(C)c(C(=O)Nc2ccccc2)c(CC(C)(C)C(=O)O)c1,0,0.40352032,5587 -131620,Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2,1,0.7643283,634 -131631,O=S(=O)(c1ccccc1C(F)(F)F)N1C=CC(C(F)(F)F)=NCC1,0,0.2600191,10825 -131638,NNC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.15573126,17380 -131647,O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1,0,0.49786747,3621 -131659,CC(C)NC(=O)NNc1c(Cl)cncc1Cl,0,0.30220446,8909 -131660,CCOC(=O)c1cc(-c2cccs2)[nH]n1,0,0.23381352,12233 -131676,COc1ccc(C2c3c(nc(C)[nH]c3=O)Oc3c2c(=O)oc2ccccc32)cc1,0,0.57613766,2464 -131678,CSc1nc(N)n2nc(-c3ccc(Cl)cc3)cc2n1,0,0.42469233,5091 -131681,CC(=O)Nc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.29654276,9115 -131694,Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1,0,0.21358576,13361 -131697,O=C(Nc1cccc(Cl)c1)Nc1cccc(C(=O)O)c1,0,0.24866125,11409 -131703,NC(=O)N/N=C\c1cccs1,0,0.27496746,10052 -131713,N#Cc1cccnc1N1CCN(C(=O)c2ccco2)CC1,0,0.11875971,20017 -131716,COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1,0,0.39359632,5852 -131732,Cc1ccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)cc1,0,0.39238113,5885 -131738,Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O,0,0.23493057,12179 -131770,Cc1[nH]c(=S)c(C#N)c(C)c1CCC#N,0,0.3428103,7401 -131776,NNC(=O)Cn1c(-c2ccccc2)cc(=O)n2ncnc12,0,0.17142408,16271 -131778,Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc2nonc2c1,1,0.44270682,4700 -131798,NC(=S)NNC(=O)c1cccc(Cl)c1,0,0.1487734,17839 -131823,NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.09592808,21520 -131826,O=C(NCc1cccnc1)Nc1cccc(NC(=O)NCc2cccnc2)c1F,0,0.23262714,12301 -131827,Cn1c(=O)c2c(O)c([N+](=O)[O-])c(=O)n(C)c2n(C)c1=O,0,0.358261,6907 -131848,O=C(NCc1cccc(Cl)c1)NC(=O)c1csc([N+](=O)[O-])c1,0,0.33128843,7774 -131849,CC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1,0,0.39418158,5843 -131852,NC(=O)c1ccc(-c2csnn2)cc1,0,0.17161065,16262 -131868,NS(=O)(=O)c1ccc(NC(=O)CN2CCCc3ccccc32)cc1,0,0.17823176,15767 -131875,CCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1,0,0.16156577,16952 -131876,COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1,0,0.5929945,2236 -131906,COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.17901294,15708 -131910,O=C(O)COCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.29088777,9347 -131922,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.49185663,3724 -131926,COC(C[C@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC,0,0.19632727,14490 -131931,COC(C[C@@H](O)[C@@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.18558161,15248 -131961,CSC1=C(C#N)C(=O)NC(c2ccccc2O)S1,0,0.37198624,6463 -131964,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.60154325,2115 -131990,CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4ccccc43)C21,0,0.39720327,5762 -132015,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,0,0.68115413,1272 -132023,Cc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.55730075,2720 -132027,Cc1nc(C(=O)NC2CCOCC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.48880708,3774 -132089,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.13346641,18915 -132090,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.18899637,15012 -132097,CCCCNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.15018268,17754 -132114,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.44968194,4562 -132146,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12,0,0.2496987,11339 -132148,CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.492839,3707 -132162,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.5689629,2550 -132182,COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc2c(c1)OCO2,0,0.20646136,13815 -132215,COc1cc(O)c(C(CC(=O)N2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.31038547,8574 -132216,COc1ccc(C(CC(=O)N2CCCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.4428134,4697 -132218,COc1cc(O)c(C(CC(=O)N2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.39539102,5808 -132224,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1,0,0.3928112,5871 -132228,CCCCCCCN1C=CC(=O)CC1,0,0.5930135,2235 -132235,CCCCCCNC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.26976132,10312 -132240,COc1ccc(C2/C=C\CN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.41995752,5202 -132244,C[C@@]12CCC=C[C@H]1[C@H](c1ccoc1)N(Cc1ccccc1)C2=O,0,0.32097924,8147 -132260,COc1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.66147715,1444 -132267,Cc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3cc(C)ccc3F)c2)cc1,0,0.827384,284 -132269,COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.1281173,19324 -132272,COc1ccc(-c2ccc(C(C)=O)cc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1,0,0.49820936,3613 -132312,Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1,0,0.37629807,6360 -132317,CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.49516815,3663 -132321,CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.50771457,3452 -132336,COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1,0,0.7035112,1084 -132337,CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC,0,0.26186475,10723 -132343,CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1,0,0.43413556,4883 -132347,COc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1,0,0.3000206,8985 -132355,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1,0,0.112882495,20426 -132362,Cc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1,0,0.26003733,10823 -132411,O=S(=O)(NCc1ccccc1)c1ccc(F)cc1Br,0,0.38872805,5984 -132448,COC(=O)C(CC(C)C)N1CCC(=O)c2ccccc2S1(=O)=O,0,0.20298536,14065 -132473,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C,0,0.27967468,9817 -132493,CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0,0.32496148,8003 -132509,COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O,0,0.4663599,4217 -132514,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,0,0.5237286,3217 -132526,NCCSSCCN,0,0.18476485,15308 -132533,NC(CCC(=O)O)C(=O)O,0,0.13551262,18770 -132536,CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1,0,0.14453575,18167 -132547,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.19813982,14362 -132567,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1,0,0.32552406,7980 -132570,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,1,0.6812734,1271 -132600,CCNc1nc(Cl)nc(NCC)n1,0,0.27912194,9849 -132637,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0,0.13469182,18821 -132644,O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O,0,0.4626816,4303 -132658,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0,0.5421011,2928 -132661,CC1OC1P(=O)([O-])[O-],0,0.23626658,12108 -132666,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2849669,9587 -132692,CC1CCC(NC(=O)N(CCCl)N=O)CC1,0,0.33579642,7649 -132700,CC(=O)[C@]1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5[C@@]4(C)C3CC[C@]21C,0,0.46253914,4308 -132703,O=c1cc[nH]c(=S)[nH]1,0,0.19456972,14618 -132709,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0,0.2979987,9056 -132713,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0,0.40864965,5471 -132745,CCCc1cc(C(N)=S)ccn1,0,0.18842186,15050 -132752,CC1(C)OC2CO[C@]3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0,0.43896818,4781 -132770,CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1,0,0.38798687,6006 -132799,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,0,0.5426515,2922 -132803,CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0,0.68288076,1257 -132806,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.35011345,7154 -132831,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.2208342,12980 -132841,CC(C)NCC(O)c1ccc(N)c(C#N)c1,0,0.19960178,14272 -132855,Cc1ncsc1CCCl,0,0.37869817,6271 -132873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.1926085,14753 -132897,Oc1c(Br)cc(Br)cc1Br,0,0.46450278,4267 -132908,CC(=O)OCC(COC(C)=O)OC(C)=O,0,0.16807835,16490 -132913,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc1c23,0,0.58888525,2293 -132924,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,0.21739918,13160 -132928,N[C@H](CO)C(=O)O,0,0.19177711,14810 -132947,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,0,0.26739907,10420 -132950,[Hg+]c1ccccc1,0,0.258869,10880 -132969,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,0,0.7507676,712 -132980,C[N+](C)(C)CCCCCC[N+](C)(C)C,0,0.37609398,6364 -133014,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0,0.34560502,7299 -133017,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,0,0.19707459,14437 -133030,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],0,0.18278956,15424 -133036,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,0,0.24781063,11449 -133063,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,0,0.25810784,10904 -133074,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,0,0.168288,16471 -133076,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,0,0.25112662,11259 -133095,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,0,0.17279133,16154 -133103,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.34190217,7437 -133113,CO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,0,0.18813732,15062 -133119,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,0,0.47181275,4102 -133156,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.17280936,16153 -133171,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0,0.22711562,12619 -133174,O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr,0,0.2916947,9314 -133203,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0,0.6749668,1323 -133229,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,0,0.16658199,16596 -133231,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,1,0.4368219,4831 -133237,CCCCCCCCCCCCCCCCO,0,0.34496856,7320 -133241,Cc1ccc(C(C)C)c(O)c1,0,0.41377002,5340 -133246,NNc1ccccc1,0,0.26218566,10701 -133260,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,0,0.22666523,12645 -133270,CCC1(CC)C(=O)NC(=O)NC1=O,0,0.12273354,19741 -133271,NNc1nnc(NN)c2ccccc12,0,0.29210022,9290 -133287,OCC1OC(O)C(O)C(O)C1O,0,0.36337703,6714 -133310,CNC1(c2ccccc2Cl)CCCCC1=O,0,0.19910291,14313 -133323,C=CC[C@]1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1,0.612248,1944 -133357,C/C=C/C=N/NC(=O)c1ccncc1,0,0.1485413,17850 -133385,CC(C)(N)Cc1ccc(Cl)cc1,0,0.36269003,6739 -133401,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.36584213,6649 -133403,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.40263674,5619 -133409,O=[n+]1ccn([O-])c2ccccc21,0,0.2000972,14233 -133418,Oc1ccccc1C=NCc1ccccc1,0,0.35335702,7053 -133423,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,0,0.4158143,5290 -133429,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.26219812,10699 -133436,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,0,0.24001147,11901 -133480,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,0,0.26030317,10807 -133485,CC1CC(O)CC(C)(C)C1,0,0.24353518,11690 -133502,O=C1CC[C@@H](C(=O)O)N1,0,0.13912065,18518 -133522,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0,0.78599894,490 -133527,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.6070035,2043 -133541,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,0,0.33067292,7798 -133542,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.27248734,10191 -133543,O=C1NC(=O)C2C3C=CC(C3)C12,0,0.25010812,11317 -133547,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0,0.3248744,8006 -133549,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,1,0.7701491,585 -133552,OCCOCCOCCO,0,0.22332579,12841 -133559,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,0,0.31509313,8386 -133566,FC(F)(F)COCC(F)(F)F,0,0.31008428,8583 -133574,CCOc1ccc(S(=O)(=O)O)c2cccnc12,0,0.28392953,9631 -133577,CCCCCCCCCCCCCCCCN,0,0.44286522,4696 -133582,COc1cc(O)cc(O)c1,0,0.26455796,10577 -133590,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0,0.094662294,21591 -133591,CC(C)CCCC(C)N,0,0.29740193,9085 -133597,CC(=O)CCC(=O)[O-],0,0.17103136,16298 -133598,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,0,0.32549205,7983 -133602,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2O,0,0.713936,985 -133605,NCc1cccnc1,0,0.2046099,13949 -133606,CCCCCCCCCCCCCC[N+](C)(C)C,0,0.5444382,2893 -133610,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2OC(=O)CCC1CCCC1,1,0.59004664,2281 -133612,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.36266944,6740 -133628,NCc1ccccc1Sc1ccccc1CO,0,0.44497046,4661 -133641,Nc1ccc2cc3ccc(N)cc3nc2c1,0,0.64597046,1585 -133653,Oc1cc(O)cc(O)c1,0,0.2686729,10359 -133657,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.24320343,11709 -133662,CC12CCC(C1)C(C)(C)C2=O,0,0.2747904,10058 -133669,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.16662802,16590 -133682,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12,0,0.29170287,9313 -133690,COc1ccccc1-n1cnnc1SCC(=O)Nc1ncc(Cl)cc1Cl,0,0.39531448,5816 -133741,CCCNC(=O)Nc1cc(C)on1,0,0.17305133,16132 -133768,N#CCCN(CCC#N)C(=O)c1ccc(Cl)cc1,0,0.27369854,10117 -133771,C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12,1,0.79080915,462 -133795,CC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1,0,0.28266114,9682 -133805,O=C(O)CCCCCN1C(=O)CSC1=S,0,0.21576335,13255 -133831,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.1284513,19302 -133843,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.12665103,19445 -133844,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1,0,0.18164657,15507 -133845,C=CCn1c(SCC(=O)NC(=O)NCC(C)C)nnc1C1CCCCC1,0,0.110413395,20596 -133867,C=CCn1c(SCC(=O)NCCOC)nc2scc(-c3ccco3)c2c1=O,0,0.4392817,4774 -133884,CCOc1cc(C(=O)NC)cc(OCC)c1OCC,0,0.3172331,8292 -133919,CCOC(=O)CSc1nnc(-c2cccc(Cl)c2)n1CC,0,0.25324038,11137 -133920,NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO,0,0.1619604,16916 -133946,CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.27854732,9876 -133963,COc1cccc(C(=O)NCC(=O)N2CCC(C)CC2)c1,0,0.062337518,23054 -133990,COc1ccc(O)c(C(=O)c2cnc3onc(C)c3c2)c1,0,0.41708314,5264 -134024,CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C,0,0.1520106,17623 -134029,CC1(C)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O,0,0.115620404,20233 -134030,CCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O,0,0.19481985,14598 -134033,Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3CCCCC3)cc12,0,0.21103077,13521 -134044,CCCN1/C(=C(/C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21,0,0.5862375,2338 -134046,CCOC(=O)c1cc(=O)n2nc(-c3ccc(C)cc3)nc2s1,0,0.31081292,8558 -134090,O=C(COC(=O)c1cccs1)NCc1ccccc1,0,0.15168014,17640 -134141,Cn1nnnc1SCc1nnc(-c2ccc(Cl)cc2)o1,0,0.32298157,8066 -134151,Cc1ccc(C(C)C)c(OCC(=O)OCc2c(C)noc2C)c1,0,0.3908507,5926 -134179,Cc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)n1-c1ccccc1,0,0.09642188,21494 -134185,CCOc1ccc(C(C)=O)cc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.160688,17031 -134216,CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,0,0.10475866,20954 -134251,COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC,0,0.46115953,4336 -134252,COCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.2005524,14199 -134258,CCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.19953226,14279 -134262,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3C)nc2c1,0,0.45336416,4493 -134298,CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1C,0,0.2512221,11256 -134357,O=C(O)CCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.17669815,15875 -134364,COc1ccc(OC)c(N)c1,0,0.24450168,11636 -134377,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc2nccnc2c1,0,0.31762668,8274 -134405,CN=C(Nc1cc(C)nn1CCC#N)c1ccc(F)cc1,0,0.23985529,11905 -134408,Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.05673553,23202 -134413,Nc1ccc(CCS(N)(=O)=O)cc1,0,0.22429772,12783 -134427,Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C)c3C)nc2n1,0,0.19746605,14400 -134428,Cc1nn(-c2ccccc2)c2sc(C(=O)OC3CCOC3=O)cc12,0,0.39497548,5827 -134429,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(N(C)C)cc1,0,0.23083198,12425 -134442,CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.20973393,13594 -134486,O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(F)cc1,0,0.53696364,2996 -134495,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CCCCC2)cc1,0,0.14148456,18371 -134497,Cc1cc(C)n2cc(CSCc3ccco3)nc2n1,0,0.16823779,16475 -134498,CC1CCN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC1,0,0.12694503,19424 -134519,COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1,0,0.39613715,5788 -134521,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.16053997,17042 -134549,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.13936536,18499 -134561,CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.32785308,7898 -134572,COc1cc(C(=O)Nc2ccncc2)cc(OC)c1OC,0,0.2513696,11251 -134587,CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O,0,0.27419293,10091 -134600,O=C(NCCCN1CCCC1=O)c1cncc(Br)c1,0,0.12820864,19317 -134606,CCC(CC)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.17309505,16126 -134615,Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1,0,0.26641297,10473 -134637,Nc1nnc(SCCOc2ccc(Br)cc2)s1,0,0.19454435,14621 -134648,O=C(Nc1cccnc1)Nc1ccccc1Cl,0,0.2266254,12646 -134662,O=C(O)c1ccc(N2CCCC2=O)cc1,0,0.06823522,22879 -134677,Cc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1,0,0.48085546,3950 -134680,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1,0,0.39868215,5720 -134700,COc1ccc(-c2nnc(SCCOc3cccc(C)c3)n2N)cc1,0,0.29808927,9053 -134715,Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCCN=C3S2)cc1,0,0.31240478,8484 -134717,O=C(O)Cn1nc(-c2ccc(F)cc2)oc1=O,0,0.10010236,21252 -134718,CCNC(=O)NC(=O)C(C)OC(=O)c1cccnc1SC,0,0.110655695,20578 -134744,Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.2894978,9397 -134771,O=C(CSc1ncccn1)NCc1ccc(F)cc1,0,0.12474069,19583 -134782,CC1CN=C(Nc2cccc3ccccc23)S1,0,0.23746929,12041 -134819,CC(C)=CC(=O)OCC(=O)NC(=O)NC(C)(C)C,0,0.19712509,14429 -134841,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1,0,0.071092196,22756 -134854,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.16700128,16564 -134856,Cn1cnnc1SCC(=O)Nc1sccc1C#N,0,0.1606195,17036 -134887,CCC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1,0,0.085783504,22064 -134917,CC(C)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.7049904,1070 -134933,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.09112806,21799 -134948,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.541831,2933 -134955,O=C(Nc1ccc(F)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1,0,0.14428669,18184 -134967,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccco1,0,0.39513534,5822 -134997,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCC3,0,0.7142408,982 -135002,Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12182317,19803 -135007,C/C(=C\C#N)n1nc(C)cc1N,0,0.19321987,14702 -135008,COCCNC(=O)NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2,0,0.036990665,23485 -135010,COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C,0,0.14651506,18000 -135011,Cc1ccccc1-n1nc(C(=O)O)c(C)c(C#N)c1=O,0,0.19307059,14715 -135022,Cc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1,0,0.11944606,19969 -135023,O=C(c1ccco1)N1CCCSC1=Nc1ccccc1,0,0.2898619,9383 -135024,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.12587614,19500 -135037,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.28910643,9413 -135038,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.60738546,2033 -135091,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1,0,0.15688328,17300 -135100,CCn1c(SCc2ccccc2)nnc1-c1cccs1,0,0.26603422,10492 -135105,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(C)cn3)c2=O)cc1,0,0.2922336,9286 -135117,O=C(CSc1nncs1)NCc1ccc2c(c1)OCO2,0,0.10187215,21128 -135125,CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1,0,0.4300226,4970 -135155,CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1,0,0.18709157,15138 -135162,NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.06553954,22967 -135178,Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccc(F)cc1,1,0.38747835,6022 -135187,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2c(OC)cccc2OC)cc1,0,0.18057734,15585 -135248,CCN(CC)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.5221056,3242 -135301,O=C(O)CSc1nc2ccccc2o1,0,0.22635414,12669 -135332,CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21,0,0.34248337,7412 -135333,COc1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1,0,0.32196254,8108 -135348,Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1,0,0.5684101,2560 -135361,CCOc1c(Br)cc(C(N)=O)cc1OC,0,0.28705844,9508 -135446,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.20031196,14211 -135499,N#CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21,0,0.63937306,1645 -135521,OC(COc1ccc(Cl)cc1)CN1CCCCC1,0,0.3785874,6276 -135527,Clc1ccc2nc(CN3CCCCC3)cn2c1,0,0.26044458,10798 -135555,CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1)c1ccccn1,0,0.43092108,4952 -135597,CC(C)CC1(C)NC(=O)NC1=O,0,0.191385,14840 -135626,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.09700183,21457 -135630,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)oc2c(C)c(C)ccc12,0,0.56491005,2622 -135703,CC1CCc2c(sc3c2C2=NS(=O)(=O)CCN2C=N3)C1,0,0.25592193,11011 -135705,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,0,0.25758305,10933 -135750,O=C(COC(=O)c1cccs1)NCc1ccc2c(c1)OCO2,0,0.09992565,21267 -135759,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1,0,0.24890336,11389 -135772,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1,0,0.3076711,8693 -135780,N#CCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1F,0,0.09307004,21696 -135795,COC(=O)C1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1,0,0.054939173,23235 -135854,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccccc2CC)n1,0,0.07206937,22717 -135863,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.57748663,2450 -135870,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(=O)NCC(C)C,0,0.14777736,17906 -135872,CCOC(=O)c1c(-c2ccco2)csc1N,0,0.4134063,5353 -135887,CCOc1ccccc1-c1cc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.6455836,1586 -135893,COc1ccccc1CNC(=O)CN1C(=O)C(C)N(c2ccc(C)cc2)C1=O,0,0.17056444,16331 -135897,Cc1noc(C)c1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1,0,0.5015657,3556 -135899,N#Cc1cc(N)c(Nc2ccccc2)cc1C#N,0,0.5485782,2825 -135953,Cc1nnc(NC(=O)c2ccccc2F)s1,0,0.081814,22263 -135960,CCOC(=O)CCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.0744139,22612 -136011,CCCCOc1ccc(C(=O)O)cc1,0,0.13912527,18517 -136021,O=C(O)CSC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.22059256,12997 -136066,NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.07210328,22714 -136086,COc1ccc(NC(=O)CSc2nncs2)cc1OC,0,0.10302835,21058 -136108,CCN(CC)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.26283035,10666 -136136,Cc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1,0,0.18710923,15136 -136182,O=C(CCCSc1nc2ccccc2s1)Nc1nccs1,0,0.3283292,7880 -136193,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.3614465,6783 -136200,Cc1sc2ncnc(-n3cnc4ccccc43)c2c1C,0,0.70310175,1085 -136218,O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1,0,0.09763414,21421 -136219,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.09260935,21720 -136220,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH]c1=O,0,0.11031438,20600 -136284,CCOc1c(P(=S)(N(C)C)N(C)C)c(C)nn1-c1ccccc1,0,0.2974393,9082 -136288,Cc1ccccc1-n1nnnc1SCC(N)=O,0,0.12771045,19357 -136316,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1,0,0.37761697,6310 -136361,CCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.23345748,12247 -136362,CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1,0,0.4559592,4442 -136388,COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1OC,0,0.03553772,23494 -136414,Cc1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.5946465,2211 -136421,O=C(CSc1nnc(-c2ccccc2)o1)N1CCOCC1,0,0.05722935,23188 -136422,Cc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.2505613,11290 -136429,O=C(O)COc1ccccc1Cc1ccccc1,0,0.2369964,12062 -136466,COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)o2)cc1,0,0.15943529,17126 -136470,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.40896475,5466 -136509,CC1CCCC(C)N1C(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.10959835,20666 -136595,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2ccccc2c1=O,0,0.04712406,23370 -136632,Cc1cccc(OCc2nnc(SCc3nc4cc(C(F)(F)F)ccc4c(=O)[nH]3)o2)c1,1,0.39513737,5821 -136642,COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1,0,0.48706225,3814 -136679,COc1cc(OC)cc(C(=O)NCC(=O)OC2CCOC2=O)c1,0,0.0701418,22798 -136708,N#CCSc1ncnc2sc3c(c12)CCC3,0,0.46046442,4356 -136717,CC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C,0,0.10160529,21142 -136725,CC1=CC(C)(C)Nc2ccc(C)cc21,0,0.33993354,7508 -136750,Fc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,0,0.74969226,717 -136751,COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1,0,0.18635102,15195 -136755,Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12,0,0.3642288,6693 -136782,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccco2)c1,0,0.1111941,20547 -136785,Cc1csc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.10486883,20951 -136786,COc1cc(OC)cc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.30578429,8763 -136810,O=c1c2c(-c3ccccc3)csc2nc2n1CCC2,0,0.48993075,3759 -136818,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.09142943,21776 -136862,COc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(OC)c1,0,0.48778498,3799 -136962,CC1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1,0,0.07679157,22521 -136982,Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1,1,0.5448248,2884 -137005,Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1,0,0.5833681,2380 -137020,COC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.106718935,20841 -137038,COC(=O)Cc1csc(N)n1,0,0.10977099,20646 -137045,C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1,0,0.19676055,14459 -137065,COc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.08950386,21876 -137070,CC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,0,0.18505473,15286 -137075,O=C(Nc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12767436,19362 -137077,O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1,0,0.17052047,16334 -137081,N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)s2)cc1,0,0.13490966,18805 -137115,CCCc1ccc(C(=O)CCC(=O)O)cc1,0,0.26687348,10457 -137118,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)n1,0,0.4857008,3846 -137125,Cc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.29262054,9273 -137149,CCOC(=O)c1cnc2scnn2c1=O,0,0.12659387,19451 -137171,COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1,0,0.1080052,20765 -137201,O=C(COc1ccccc1O)N1CCN(C(=O)c2ccco2)CC1,0,0.0886567,21919 -137239,Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0,0.574643,2487 -137297,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC,0,0.24069868,11858 -137352,COc1ccccc1OCC(=O)OCC(=O)NCCN1C(=O)CSC1=O,0,0.026347864,23522 -137364,COC(=O)NC1CCS(=O)(=O)C1,0,0.1064558,20854 -137379,CCOc1ccccc1OCCCC(=O)Nc1ccc(OC)nc1,0,0.27823162,9894 -137391,c1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.22105923,12970 -137401,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1,0,0.15920818,17143 -137469,CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1,0,0.15413009,17487 -137478,O=C(COc1ccc2ccccc2c1)N1CCN(c2ccccc2O)CC1,0,0.5722536,2512 -137485,CC(C)Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,0,0.29014006,9371 -137486,CCOC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O,0,0.123420835,19685 -137597,O=C(O)c1cnc2ccccc2n1,0,0.07081876,22771 -137601,O=P(O)(O)C12CC3CC(CC(C3)C1)C2,0,0.46117094,4335 -137611,COc1ccc2nc(SCC(=O)NC(C)C)[nH]c2c1,0,0.48005754,3964 -137642,CCNC(=O)NC(=O)C(C)SCc1ccccc1C,0,0.16447449,16735 -137643,N#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1,0,0.22347622,12826 -137652,O=C(CCC(=O)c1cccs1)NCc1ccccc1,0,0.18058708,15584 -137660,Cc1cc(NC(=O)COc2ccccc2)n(-c2ccccc2)n1,0,0.36193043,6766 -137688,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1,0,0.24609543,11547 -137703,Cc1ccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)nc1,0,0.38571647,6072 -137710,Nc1ccccc1SCc1cn2ccccc2n1,0,0.31130004,8532 -137752,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.41673356,5272 -137773,COc1ccc(CCNC(=O)COC(=O)c2cnccn2)cc1,0,0.07624719,22550 -137779,COc1ccc(-c2nnc(SCc3cc(C)cc(C)c3)o2)cc1,0,0.4959375,3650 -137780,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)c2C)no1,0,0.17284207,16151 -137792,N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1,0,0.15635699,17334 -137813,O=C(COc1ccccc1Cl)NCCCN1CCOCC1,0,0.120439954,19898 -137819,COc1cc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)cc(OC)c1,0,0.11705637,20134 -137824,COC(=O)CCSCc1cn2cc(Cl)ccc2n1,0,0.16930375,16408 -137846,Cn1cccc1C(=O)Nc1nccs1,0,0.19206344,14790 -137872,O=C(CSc1nc2ccccc2[nH]1)c1ccco1,0,0.3309536,7790 -137873,COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1,0,0.1365365,18709 -137918,CCOC(=O)CCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.043852586,23417 -137930,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccn1,0,0.5224343,3234 -137963,CC1=C(C)C(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.13210817,19010 -137980,N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1,0,0.81534445,338 -137984,CC(C)(C)NC(=O)CSc1nncn1-c1ccccc1,0,0.13540913,18776 -138010,Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1,0,0.5932978,2231 -138084,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1,0,0.20418175,13982 -138128,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(F)cc1,0,0.42977104,4976 -138157,Cc1cccc(C(=O)Nc2ccc(O)cc2)c1,0,0.34619495,7273 -138160,CC(NC1=NCCC1)c1ccccc1,0,0.20533925,13896 -138161,CCOC(=O)Cc1csc(SCC(=O)/C(C#N)=C(\C)N)n1,0,0.07256512,22693 -138183,C/C(N)=C(/C#N)C(=O)CSc1nnc(Cc2ccccc2F)n1N,0,0.14804736,17887 -138203,NC(=O)COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.1068488,20836 -138220,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1,0,0.22667451,12644 -138223,Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)n1,0,0.5341917,3049 -138226,Nc1ncnc2c1cnn2-c1ccccc1,0,0.2997198,9000 -138234,O=C(CCCOc1ccccc1)Nc1nccs1,0,0.15612367,17347 -138256,CC(SC1CCCC1)C(=O)NC(C)(C#N)C(C)C,0,0.24284403,11732 -138258,NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1,0,0.121185124,19860 -138266,CCN(CC)C(=O)COc1cccc2ccccc12,0,0.19939004,14289 -138328,O=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCC(F)(F)F,0,0.087528035,21989 -138350,CC(C)(C)NC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1,0,0.10280157,21069 -138357,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1,0,0.13392141,18876 -138373,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)c(C)c1,0,0.15898436,17158 -138375,COc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.12195481,19792 -138385,CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCC4)c1N,0,0.57352054,2499 -138394,Cc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.23256586,12305 -138410,CCCCCN(C(=O)NC(=O)NC(C)CC)S(C)(=O)=O,0,0.1025899,21081 -138411,COc1ccc(CNC(=O)Nc2cccc(C)c2)cc1,0,0.34223887,7419 -138424,C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1,0,0.39048558,5938 -138439,Brc1c(CSc2nncn2-c2ccccc2)nc2sccn12,0,0.27353925,10129 -138445,O=C(O)CCCNS(=O)(=O)c1cccs1,0,0.10557817,20911 -138513,COc1ccccc1CN(C)C(=O)C1COc2ccccc2O1,0,0.20809497,13700 -138530,Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1,0,0.53071916,3111 -138533,O=C1CC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1,0,0.21382938,13347 -138534,CC(NC(=O)CSc1nc2ccccc2c(=O)n1CCCO)c1ccccc1,0,0.20532696,13898 -138535,CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2=NCCS2)cc1,0,0.14303918,18269 -138551,Clc1ccc(CSC2=NCCCN2)cc1Cl,0,0.43750513,4815 -138582,CCOc1ccc(N2CC(C(=O)NCc3ccc(F)cc3)CC2=O)cc1,0,0.1999832,14244 -138602,COC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O,1,0.16828446,16472 -138636,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)n1,0,0.44261062,4705 -138639,Cc1ccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)cc1,0,0.092010394,21750 -138647,Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1,0,0.40191224,5640 -138657,CC1CCCC(NC(=O)c2n[nH]c(=O)c3ccccc23)C1C,0,0.15087378,17704 -138661,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc12,0,0.3170484,8304 -138664,CCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1,0,0.2761014,9993 -138666,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1C,0,0.16844384,16459 -138683,N#Cc1c(SCC(N)=O)nsc1SCc1ccccc1Cl,0,0.4716146,4108 -138686,CCOCCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(OC)cc1,0,0.18900782,15010 -138698,O=C(CSc1ncnc2ccccc12)NCCCO,0,0.1350067,18803 -138702,Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1C,0,0.20293082,14070 -138706,Cn1c(-c2ccccc2)cccc1=O,0,0.25307482,11146 -138727,Cc1ccc(F)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.24156252,11797 -138749,CC(C)C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.06337939,23027 -138776,COc1ccccc1NC(=O)C(O)C(O)C(=O)Nc1ccccc1OC,0,0.2562685,10991 -138781,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1C,0,0.2853893,9574 -138791,CCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.42701408,5031 -138803,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1,0,0.092237234,21735 -138808,CC/C(O)=C(/C#N)c1nnc2n1CCCCC2,0,0.10346155,21040 -138817,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCc3ccco3)c2cc1OC,0,0.42696393,5032 -138822,COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1,0,0.27073961,10268 -138825,CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12,0,0.49141008,3731 -138832,CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.15536441,17401 -138835,Cc1cc(S(=O)(=O)NCCN(C)C)c(C)s1,0,0.20552492,13884 -138849,Cc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.4353408,4863 -138859,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)N3CCc4ccccc4C3)C(C)C)ccc21,0,0.15631738,17335 -138869,O=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.22868963,12538 -138884,CC(C)(C)c1ccccc1OCC(=O)Nc1ncn[nH]1,0,0.19842333,14349 -138898,COc1ccc(S(=O)(=O)N2CCCN(Cc3cccc(F)c3)CC2)cc1,0,0.27521998,10036 -138920,CNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F,0,0.2039202,13995 -138954,CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1,0,0.16778088,16514 -138986,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.15011427,17766 -138988,O=C(O)Cn1cc2c(n1)CCCC2,0,0.119667016,19955 -138994,COc1cccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)c1,0,0.19996722,14245 -139008,CC(=O)Nc1nonc1NC(=O)CSc1ccccn1,0,0.11473317,20297 -139024,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12,0,0.34837574,7211 -139050,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2ccco2)CC1,0,0.3447362,7323 -139063,COc1ccc(-n2ccnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20009625,14234 -139066,CC(C)c1cc(C(=O)Nc2cccnc2)no1,0,0.34207964,7428 -139084,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN(C)C,0,0.15554892,17393 -139089,COCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1,0,0.0827491,22222 -139093,CC(=O)C(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C,0,0.19506754,14583 -139111,Cc1cccc(C)c1NC(=O)CC(NCc1ccco1)C(=O)O,0,0.09317701,21690 -139138,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.11456807,20308 -139144,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1,0,0.2724714,10194 -139178,CCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12,0,0.31390947,8432 -139191,CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O,0,0.24261335,11747 -139194,Cc1ccc(-n2c(=O)cc(N3CC(C)CC(C)C3)[nH]c2=O)cc1,0,0.1879462,15077 -139197,COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccccn3)C2)c1,0,0.53542477,3028 -139231,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.17269984,16160 -139237,CCCCOC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.20249042,14088 -139268,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,0,0.1788306,15723 -139280,CN(C(=O)COc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.120312594,19910 -139289,Cc1ccc(C)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,0,0.23807544,12011 -139290,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCOCC1)cn2C,0,0.060357597,23113 -139304,COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1OC,0,0.2923565,9282 -139321,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C,0,0.27517712,10040 -139337,CCOC(=O)c1nnn(CC(=O)Nc2cccc(F)c2)c1C(=O)OCC,0,0.15367036,17520 -139343,Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12,0,0.15605922,17352 -139367,c1ccc(-c2n[nH]c3ccccc23)cc1,0,0.46192047,4323 -139377,COc1ccc(-c2nc3n(n2)C(c2ccccc2)C2=C(CCCC2=O)N3)cc1OC,0,0.5921094,2250 -139386,Cc1cccc(C)c1NC(=O)Nc1cccs1,0,0.24945094,11360 -139397,COC(=O)c1[nH]c2c(c1C)C(=O)CCC2,0,0.33041635,7809 -139453,CC1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1,0,0.07584501,22565 -139469,N#Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.30460036,8818 -139471,Cc1cc(NC(=O)c2cc(-c3cccs3)on2)nn1Cc1ccc(Cl)cc1,0,0.72791386,876 -139492,CCS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.08370713,22183 -139515,Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.24721095,11491 -139531,CCOc1ccc(NC(=O)N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)cc1,0,0.20601359,13849 -139552,CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1,0,0.10070899,21214 -139572,COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1,0,0.40310404,5594 -139589,O=C(CSc1nccn1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.16942434,16397 -139596,O=C(NCc1ccc(F)cc1)c1cc(-c2cccs2)on1,0,0.33709067,7606 -139602,Cc1cc(N2C(=O)C3CCCN3C2c2cccc(Cl)c2)no1,0,0.33644712,7627 -139609,CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,0,0.7779168,536 -139633,CCC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1,0,0.101523146,21150 -139657,O=C(CN1C(=O)COc2ccccc21)NCCN1CCN(Cc2ccccc2)CC1,0,0.13375859,18890 -139672,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1ccc(OC)cc1,0,0.15333085,17540 -139699,COc1cccc(-n2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)c1,0,0.11286941,20430 -139728,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1,0,0.21460454,13313 -139741,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.26839653,10378 -139743,CN(C)CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.06986697,22811 -139748,CCOC(=O)N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1,0,0.16243082,16887 -139750,CC(C)Cn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.24025789,11893 -139763,Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)no1,0,0.6035857,2095 -139792,CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O,0,0.40287644,5607 -139823,Cc1nc2sc(C(c3ccco3)N3CCOCC3)c(O)n2n1,0,0.33703053,7609 -139833,CCOc1ccccc1CNS(=O)(=O)c1ccc2[nH]c(=O)sc2c1,0,0.35078433,7138 -139841,COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.19649124,14479 -139848,C=C(C)Cn1c(CCNC(=O)CC)nc2ccccc21,0,0.096488476,21488 -139849,COc1ccc(C)cc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.22782333,12580 -139851,Cc1nnc(SCC(C)C)[nH]c1=O,0,0.11581554,20223 -139881,CC1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.2737339,10114 -139897,Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.18179314,15497 -139901,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.20608145,13843 -139904,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.09925536,21315 -139905,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C)o1,0,0.16653994,16601 -139928,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1C(=O)OC,0,0.24541964,11595 -139939,CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.10047495,21223 -139958,Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1,0,0.36833906,6576 -139964,CCOc1ccccc1C1C(C#N)=C(N)Oc2n[nH]c(CC)c21,0,0.48515436,3856 -139966,CCc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)s1,0,0.20039491,14207 -139975,O=CN1CCN(C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)CC1,0,0.24542503,11593 -139999,CCOC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.110642135,20581 -140001,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.12382305,19644 -140013,COc1ccccc1-c1ccc(C(=O)O)o1,0,0.16595593,16647 -140028,COc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(OC)cc1Cl,0,0.25285196,11164 -140038,CCCN1Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2C1=O,0,0.2125471,13419 -140050,O=C(O)c1ccc2c(c1)C(c1ccccc1)OC2=O,0,0.24133986,11817 -140070,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2c(F)cccc2F)CC1,0,0.07658321,22531 -140074,CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(OC)c2)CC1,0,0.10613538,20875 -140080,O=C(c1noc2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1,0,0.122008055,19789 -140118,CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O,0,0.6218117,1844 -140130,Cn1c(=O)cc(OCCCC(=O)NCc2ccco2)c2ccccc21,0,0.22134437,12951 -140132,Cc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)c1,0,0.27724862,9930 -140140,OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO,0,0.19731,14410 -140147,CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(N)=O,0,0.07429051,22618 -140153,C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1,0,0.20636462,13822 -140172,c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,0,0.62686527,1779 -140215,Cc1ccc2c(c1)N(CC(=O)NC1CCC(C)CC1)C(=O)CO2,0,0.0973822,21437 -140229,COc1ccc(-c2noc(CCC(=O)Nc3cc(OC)ccc3OC)n2)cc1,0,0.23569809,12141 -140237,CCn1c(N)c(C(=O)NCCCOC)sc1=S,0,0.19942169,14286 -140271,CCCN(CCC)Cc1c(C(=O)OCC)nnn1-c1nonc1N,0,0.12747231,19383 -140283,CCN(CC)c1nc2cc(OC)ccc2cc1C#N,0,0.72653705,890 -140284,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1,0,0.09984552,21278 -140285,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.11983964,19936 -140300,C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc2c1=O,0,0.4351768,4866 -140316,CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC,0,0.12361391,19660 -140337,FC(F)(F)c1nc2ncc(Cl)cc2[nH]1,0,0.29381365,9222 -140355,CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCCC2)c1C,0,0.21201468,13462 -140360,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2)cc1,0,0.17444266,16031 -140365,Cc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.30877876,8647 -140366,O=C(Cc1ccccc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.2549097,11049 -140372,COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.2784248,9883 -140387,O=C(c1ccc(Br)o1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.20150164,14144 -140406,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N,0,0.33453065,7685 -140408,CCOc1cc2[nH]c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.20473246,13939 -140417,CCCOc1c(OC)cccc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21,0,0.66905296,1373 -140475,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCc4ccccc43)cc2s1,0,0.12658158,19454 -140481,Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1,0,0.55889124,2702 -140500,Cc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCC2)c2ccco2)cc1,0,0.105113186,20937 -140506,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,0,0.23883273,11964 -140533,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(C#N)cc3)c2cc1C,0,0.32179958,8118 -140535,Cc1cc(C)cc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1,0,0.27002814,10302 -140539,CC1CC(C)CN(CCCn2c(=S)[nH]c3ccccc3c2=O)C1,0,0.26941726,10331 -140556,Cc1ccccc1-c1nc(CN2CCCC(C(=O)NCc3cccnc3)C2)c(C)o1,0,0.36135986,6790 -140570,CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1,0,0.35966548,6861 -140585,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.1779631,15781 -140592,CCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.17928703,15688 -140606,Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1,1,0.19293517,14722 -140608,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1,0,0.41009527,5442 -140620,COC(=O)CC1Oc2ccccc2N(Cc2ccc(C)cc2)C1=O,0,0.35184398,7102 -140622,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(OC)c1,0,0.20348285,14031 -140632,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.07146769,22741 -140645,COC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.15474747,17446 -140658,O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1,0,0.21136601,13497 -140679,O=C(NCCc1ccccc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.45509788,4460 -140712,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12768438,19359 -140715,O=C(CN1CCN(C(=O)c2c(F)cccc2F)CC1)Nc1ccccc1F,0,0.101552196,21146 -140721,CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2,0,0.07454303,22606 -140733,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccnc1,0,0.30557197,8777 -140745,Cc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1,0,0.12855664,19296 -140758,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCC2CCCO2)CC1,0,0.18759245,15097 -140769,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(N)=O)cc1,0,0.08392759,22171 -140780,S=c1[nH]c2ccc(Cl)cc2[nH]1,0,0.2690189,10348 -140791,COC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C,0,0.101402074,21159 -140800,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.127377,19392 -140805,CCS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.100406036,21227 -140823,CCCN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.26852039,10367 -140834,Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl,0,0.5363536,3008 -140859,COc1ccc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)c1,0,0.27724114,9931 -140904,COc1ccccc1-c1cc(C(=O)NC(C)C)no1,0,0.30997282,8591 -140913,COc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.19235705,14766 -140914,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.41192117,5395 -140916,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1,0,0.118000045,20071 -140940,Cc1ccc(CNC(=O)C2CNc3cc(C)ccc3O2)cc1,0,0.3699983,6525 -140955,COc1ccccc1C(=O)N1CCN=C1SC,0,0.17573288,15937 -140962,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.084403425,22142 -140975,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1,0,0.34208566,7426 -140999,CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1,0,0.21797633,13128 -141008,CC#CCCCC(=O)Nc1ccccc1C(=O)O,0,0.10084241,21201 -141017,O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.1302327,19171 -141021,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cc(OC)ccc1OC,0,0.24150887,11802 -141022,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.3468808,7254 -141058,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.074210875,22620 -141065,COc1ccc(C2C(C(=O)N3CCC(C)CC3)c3ccccc3C(=O)N2C)cc1,0,0.2847582,9593 -141069,CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1,0,0.19597284,14520 -141073,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C,0,0.31577992,8357 -141078,O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1,0,0.39588797,5795 -141079,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1C,0,0.11510046,20277 -141102,CCOC(=O)c1c(C)c(C(=O)N2CCC3(CC2)OCCO3)c(C)n1CC,0,0.14081013,18423 -141105,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCCC2C)C(C)C)cc1,0,0.07972362,22372 -141107,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCC3C)CC2)cc1,0,0.15870191,17179 -141121,CCOC(=O)C(C)Sc1ncnc2nc[nH]c12,0,0.22304636,12858 -141134,c1cncc(-c2nc3ccccc3o2)c1,0,0.34039608,7485 -141162,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccccc1,0,0.1436738,18219 -141185,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1,0,0.16383177,16769 -141213,COC(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.122925915,19728 -141251,COc1ccc(Cc2nnc(Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.4713023,4117 -141256,CCSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.17349489,16092 -141258,COc1ccc(C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.1664563,16609 -141278,CCc1cccc(NC(=O)Cn2cccc2)c1,0,0.24710399,11495 -141281,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.12620342,19476 -141292,Cc1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3nonc23)cc1,0,0.11397417,20360 -141306,COc1ccc(NC(=O)c2ocnc2C)cc1OC,0,0.16733032,16545 -141319,O=C(Nc1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1,0,0.23389754,12226 -141328,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3ccc4c(c3)OCCO4)C(C)C)ccc21,0,0.13449086,18837 -141342,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21,0,0.41021162,5439 -141352,CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC,0,0.12102708,19867 -141356,COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1,0,0.24325936,11706 -141371,Cc1cccc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1,0,0.23721646,12056 -141377,COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)cc1,0,0.5702926,2533 -141397,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3Cl)CC2)C1,0,0.17091905,16307 -141412,CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C,0,0.395759,5800 -141449,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccc(Cl)cc2)CC1,0,0.06544965,22968 -141451,CCOc1cc(C#N)c(NC(=O)c2cccnc2)cc1OCC,1,0.36618292,6637 -141456,CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1,0,0.39158738,5905 -141462,CCn1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)n1,0,0.19265148,14746 -141477,COc1ccc2c(c1)CCc1c(C(=O)NCCCn3ccnc3)noc1-2,0,0.23105404,12410 -141486,Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1,0,0.5374388,2988 -141488,Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1,0,0.54130304,2937 -141542,Cn1cnc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1,0,0.1598341,17090 -141544,CCOC(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.22698459,12624 -141562,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CC2)cc1OC,0,0.16551228,16674 -141577,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O,0,0.19311088,14712 -141605,COC(=O)C(F)(Sc1c(C)n(C)n(-c2ccccc2)c1=O)C(F)(F)F,0,0.1778668,15789 -141644,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(C)cc2)o1,0,0.17657553,15885 -141650,COc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4C)c3)no2)cc1OC,0,0.6963379,1127 -141688,FC(F)Oc1cccc2cccnc12,0,0.4733268,4078 -141690,Cc1cccc(C)c1NC1=NC2(CCCCC2)N=C(N)N1,0,0.31589648,8349 -141698,Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.35899332,6876 -141700,O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCCCO2,0,0.33789232,7577 -141745,CCN(CC)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.2746838,10067 -141759,Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1,0,0.4508769,4542 -141770,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2[nH]c1=O,0,0.22970355,12487 -141784,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCc1ccco1,0,0.12740345,19391 -141798,O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2C(=O)O)n1,0,0.14436693,18179 -141800,CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O,0,0.5035111,3520 -141841,CC(=O)C1C(c2ccc(F)c(F)c2)NC(=O)NC1(O)C(F)(F)F,0,0.121766806,19811 -141844,COc1cccc(N2CCN(S(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)c1,0,0.724293,906 -141856,Cc1ccc(C)c(CN2CCCNC2=O)c1,0,0.19690317,14448 -141867,Cc1nc(C)c(C(=O)Nc2ccc(C)c(F)c2)o1,0,0.22334862,12839 -141911,Fc1cc(F)c2nc(N3CCOCC3)sc2c1,0,0.3329351,7728 -141923,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4OC)CC3)[nH]c2=O)cc1,0,0.2661116,10488 -141940,CCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.078611314,22432 -141958,CCCCOc1ccc(OCCCC)c2c1NC1(N2)C(=O)N(C(C)=O)c2ccccc21,0,0.46556097,4243 -141977,COc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.17204997,16223 -141995,CCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.14259191,18304 -142014,CC1Cc2nc(SCC(=O)Nc3ccc(F)cc3)n(C)c(=O)c2S1,0,0.1569207,17298 -142018,COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1,0,0.31491324,8399 -142024,O=C1CCCN1CN(C(=O)c1ccccc1)c1ccc(F)cc1,0,0.12851335,19299 -142056,O=C(NCc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.12864959,19285 -142075,O=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1,0,0.2052886,13903 -142089,Nc1cc(C(=O)O)ccc1Nc1ccc(F)c(F)c1,0,0.18512939,15279 -142101,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1,0,0.5810162,2409 -142107,CCN1C(=O)c2n[nH]c(C(=O)OC)c2C1=O,0,0.11761347,20095 -142124,Cc1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1,0,0.17975534,15654 -142141,CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1,0,0.14670806,17987 -142157,Cc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1,0,0.6814146,1267 -142167,Nc1nonc1-n1nncc1-c1ccccc1,0,0.29887158,9029 -142201,CN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)C2,0,0.2543422,11076 -142204,CCCCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.29116365,9337 -142257,Clc1ccc(C2=CSC3=NCCN23)cc1Cl,0,0.6050448,2063 -142268,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(OC)cc1,0,0.17989242,15638 -142319,CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1,0,0.4820849,3917 -142323,COCC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.22337684,12834 -142328,CCOCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1,0,0.068384364,22871 -142329,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccs2)CC1,0,0.35477337,7004 -142349,CCCc1nnc(NC(=O)CCCC(=O)O)s1,0,0.114089906,20351 -142352,O=C(CSc1nccn1-c1cccc(Cl)c1)NC1CCCC1,0,0.094203964,21617 -142355,CC1CCN(C(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.0730089,22674 -142361,O=C(Cc1ccc(F)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.25031692,11307 -142368,CC(=O)N1c2ccc(S(=O)(=O)CCC(=O)O)cc2CC1C,0,0.22971894,12486 -142379,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.13333884,18925 -142386,O=C(CN1C(=O)CN=C(c2ccccc2)c2ccccc21)NCc1ccco1,0,0.2960549,9133 -142423,O=C1c2cccnc2C(O)N1Cc1ccccc1,0,0.30844346,8662 -142424,COc1ccc(-n2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.3011621,8941 -142434,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N1CCCc2ccccc21,0,0.5101155,3416 -142438,COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1,0,0.44747624,4614 -142462,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(F)cccc1F,0,0.07571945,22572 -142466,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O,0,0.08269212,22226 -142483,O=C(O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.16956986,16386 -142527,CCc1cc2c(cc(C(=O)O)n2C)s1,0,0.19053744,14900 -142551,COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1,0,0.13683379,18692 -142557,CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.22290933,12865 -142581,S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12,0,0.6624188,1435 -142593,O=C(Cc1ccccc1)OCn1nnc2ccccc2c1=O,0,0.13445629,18843 -142599,O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.52411675,3211 -142604,O=C(NCc1ccco1)C1CC(=O)N(CCc2ccccc2)C1,0,0.1186043,20029 -142618,COc1ccc(OC)c2c(N3CC(C)OC(C)C3)cc(C(F)(F)F)nc12,0,0.5453254,2880 -142629,COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc(OC)c1,0,0.22412314,12795 -142630,CCOCCCN1CC(C(=O)NCCc2ccc(C)cc2)CC1=O,0,0.10411272,20995 -142653,COc1ccc2nc(/N=C\N(C)C)sc2c1,0,0.46095052,4341 -142662,COc1ccccc1Nc1nc(C)cs1,0,0.326927,7930 -142683,CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.07897719,22410 -142687,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.41199374,5393 -142688,CC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1,0,0.18456596,15324 -142718,CCCC(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.21650435,13215 -142729,CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.21094656,13529 -142766,Cn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c2ccccc21,0,0.17601563,15917 -142782,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.059308182,23134 -142785,COc1cccc(OCC(O)CN2CCC(C)CC2)c1,0,0.32560116,7975 -142819,CCOC(=O)c1nnn(-c2ccccc2C#N)c1C,0,0.15510139,17422 -142825,Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12,0,0.25930527,10855 -142839,CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.25786713,10920 -142846,Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1,0,0.41500568,5312 -142851,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCC(C)C3)cc2s1,0,0.047731288,23363 -142862,C#CCSc1nc(-c2cccs2)ccc1C#N,0,0.5657454,2605 -142866,CCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.29194972,9301 -142872,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1,0,0.25669828,10970 -142890,O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.1711879,16288 -142923,C=CCc1ccccc1OCC(O)CN(C(C)C)C(C)C,0,0.24631089,11535 -142937,CN(CP(=O)(O)CN(C)S(C)(=O)=O)S(C)(=O)=O,0,0.15455621,17463 -142939,COc1cc(OC)c(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc1OC,0,0.49367103,3692 -142943,CCOC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.41817367,5235 -142963,Cc1ccc(S(=O)(=O)n2nc(OC(=O)C3CCCCC3)cc2N)cc1,0,0.2088275,13664 -142969,CC(=O)Nc1nc2ccc(Br)cc2s1,0,0.36847508,6571 -142973,CSc1nnnn1CCn1nnnc1SC,0,0.20649447,13811 -142980,CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1ccccc1,0,0.19578277,14539 -142986,CCC1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O,0,0.1075686,20793 -142989,Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.4880815,3791 -143017,COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C,0,0.16853517,16448 -143026,CCCC(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.06627054,22940 -143029,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCC(C)CC3)c21,0,0.23518334,12167 -143036,Cc1cc(N2C(=O)C3CCCN3C2c2ccccc2)no1,0,0.2326489,12300 -143044,O=C(Cn1ccc2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.20576194,13868 -143051,Cc1nc2nc(C)c(CCC(=O)N3CCc4ccccc43)c(C)n2n1,0,0.3043136,8827 -143065,COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC,0,0.13300061,18942 -143104,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O,0,0.23089461,12421 -143150,O=CNCC(=O)NC1CCCCCC1,0,0.21802297,13125 -143158,CCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12,0,0.30357435,8855 -143187,Cc1ccccc1NC(=O)NCCCN1CCN(C2CCCCC2)CC1,0,0.11936896,19973 -143211,Cc1ccc(-c2cc(=O)[nH][nH]2)c(C)c1,0,0.37372804,6421 -143222,O=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2,0,0.2429318,11726 -143227,COc1cc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc(OC)c1,0,0.18854116,15046 -143262,CCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.30879644,8646 -143268,COCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1,0,0.2569215,10960 -143297,O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.2572511,10947 -143298,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1,0,0.12376882,19648 -143311,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.29101968,9342 -143319,COc1cccc(OCC(=O)NC2CCCCC2)c1,0,0.1738274,16072 -143338,COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)c(OC)c1,0,0.16052075,17045 -143354,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1,0,0.29099324,9344 -143367,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)C1C,0,0.0988342,21345 -143372,Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.122047044,19786 -143377,COc1ccc(C2C(C(=O)NCc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1,0,0.3040335,8835 -143381,CC1CCCC(C)N1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.43655625,4838 -143383,COC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O,0,0.17958656,15669 -143393,CCOC(=O)CCC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.13929787,18504 -143400,COC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.28748912,9489 -143406,O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.20901713,13651 -143417,CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cccnc12,0,0.24054891,11873 -143418,CCCC(=O)NCCCc1nc2ccccc2n1CCC,0,0.1476089,17919 -143442,CCOC(=O)C(CC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.20501469,13919 -143443,CC1(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O)C(=O)O1,0,0.2006574,14193 -143448,Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.10297848,21061 -143460,NCc1cccc(-n2cccn2)c1,0,0.20939109,13620 -143473,COc1ccc(N2C(N)=NC(N)=NC23CCCC3)cc1,0,0.22209528,12913 -143483,CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.13717079,18668 -143486,COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1,0,0.26573646,10516 -143502,c1cncc(-c2cccnc2)c1,0,0.25869638,10884 -143503,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.12971108,19204 -143521,COc1ccc(Cn2c(CCC(=O)O)nc3cccnc32)cc1,0,0.3008401,8954 -143534,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccccc21,0,0.09951313,21300 -143537,COC(=O)c1sc(S(=O)(=O)N2CCCCC2)c(C(=O)OC)c1C,0,0.19907993,14314 -143540,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCN3CCCCC3C)cc2s1,0,0.028698565,23519 -143559,CCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.24667367,11522 -143561,COc1ccc(CCNC(=O)c2cc(-c3ccccc3OC)on2)cc1OC,0,0.33331007,7719 -143567,COc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1,0,0.2310285,12413 -143573,Cc1nc2cc(Cl)c(Cl)cc2nc1C,0,0.5947594,2207 -143574,Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)nc1,0,0.2148194,13303 -143605,CCOc1ccccc1C(=O)N1CCN=C1SC,0,0.21748787,13155 -143609,O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccccc2F)CC1,0,0.24123862,11820 -143627,N/C(=N/O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.32269174,8078 -143633,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)CC1,0,0.105501465,20912 -143651,Cc1cc(=O)oc(C)c1C(=O)NCCC(C)C,0,0.15967801,17103 -143653,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1,0,0.06841504,22870 -143673,CCOc1cc(C2CC(=O)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc(Cl)c1O,0,0.30953398,8614 -143679,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCOCC4)nc32)cc1,1,0.103530504,21036 -143680,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccnc2)CC1,0,0.09299321,21700 -143685,COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1,0,0.20906876,13643 -143691,CCCS(=O)(=O)N1CCC(C(=O)NCCCOC)CC1,0,0.10546154,20915 -143693,COc1cccc(C2=NOC(C(=O)Nc3ccc(OC)c(OC)c3)C2)c1,0,0.5156328,3325 -143718,COC(=O)C(CCSC)NC(=O)CNC(=O)C1CCCCC1,0,0.048387628,23351 -143734,Cn1c(N)c(C(=O)NCc2ccccc2)sc1=S,0,0.2625802,10680 -143748,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.36887485,6552 -143752,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1,0,0.13746434,18646 -143757,CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC,0,0.26736832,10421 -143776,C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1,0,0.45812082,4408 -143811,CCCS(=O)(=O)N1CCCC(C(=O)NCc2cccnc2)C1,0,0.15740019,17261 -143813,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)cc1,0,0.17181069,16249 -143861,CCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OCC,0,0.16946319,16392 -143876,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.18000631,15629 -143882,Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(N)=O)cc1,0,0.4737939,4073 -143883,CCCCCC(=O)Nc1ccc(Cl)cn1,0,0.20654477,13805 -143885,CCCCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,0,0.11663666,20165 -143911,COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)c1,0,0.72751164,881 -143921,Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cn2)n1,0,0.34547737,7307 -143922,CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.23158067,12378 -143948,Cc1ccccc1-n1nnc2c(=O)oc3ccccc3c21,0,0.4414043,4727 -143950,CCOc1ccccc1NC(=O)CSc1nccn1-c1ccccc1,0,0.12536745,19536 -143968,O=C1CCCCCC1C1(O)C(=O)Nc2ccc(Br)cc21,0,0.36541927,6659 -143974,CC(C)CNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.32614252,7956 -143985,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.18743326,15110 -143988,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3C)C2=O)cc1OCC,0,0.10296046,21062 -144007,COc1cccc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1OC,0,0.4131499,5357 -144014,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.28786027,9475 -144036,COc1cc(Nc2nc(SCC#N)nc3ccccc23)cc(OC)c1OC,0,0.79727554,428 -144057,COc1cc2c(cc1OC)-c1nncn1C(C)(C)C2,0,0.26481012,10567 -144058,COc1cccc(-c2nn3c(C)cc(C)nc3c2C(=O)O)c1,0,0.37225327,6453 -144068,Oc1[nH]c2ccccc2c1/C=N/c1nccs1,0,0.5930578,2234 -144078,CCc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.4267645,5040 -144081,COc1cccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.1205405,19890 -144097,CCC(C)NC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.07960384,22379 -144112,CCCN(CCC)C(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.19757484,14395 -144128,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC,0,0.19621336,14497 -144138,Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12,0,0.52694625,3170 -144147,CCCNC(=O)c1c(C)cc(=O)oc1C,0,0.14470698,18158 -144192,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.21717465,13175 -144199,Cc1cc(NCc2ccc(F)cc2Cl)n2nnnc2n1,0,0.21031947,13565 -144222,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCOCC1,0,0.19934434,14291 -144241,COc1ccc(CNC(=O)c2noc3c2CCCC3)cc1,0,0.1887765,15027 -144247,O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1ccco1,0,0.33555797,7656 -144290,COc1cccc(OCC(=O)Nc2ccccc2NC(C)=O)c1,0,0.17080833,16314 -144327,CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O,0,0.2963686,9121 -144350,CC(NS(=O)(=O)c1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.09549274,21549 -144359,CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1F,0,0.26846576,10370 -144360,COc1ccccc1N1CCN(CC(=O)Nc2cccc(F)c2)CC1,0,0.26378807,10610 -144382,CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.4712808,4118 -144389,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.20606816,13845 -144391,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.40259084,5621 -144396,CC(O)COc1ccc(/C(=N/O)c2ccccc2)cc1,0,0.38213843,6174 -144459,CCC1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.18422346,15351 -144478,O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.14177483,18355 -144530,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C,0,0.7199739,941 -144550,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1,0,0.26890615,10351 -144552,O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.24065633,11861 -144565,Cn1c(=O)cc(SCC(=O)Nc2cccnc2)c2ccccc21,0,0.18942314,14982 -144589,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2cccs2)c1C,0,0.2649171,10558 -144604,CCC(C(=O)N1CCN(c2ccccn2)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.08900445,21902 -144623,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3C)n2)cc1,0,0.070854284,22767 -144630,NC(=O)CC12CC3CC(C1)CC(CC(N)=O)(C3)C2,0,0.10867621,20723 -144637,CCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCC,0,0.16359402,16789 -144649,CC(C)Oc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.47131777,4115 -144660,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2ccco2)CC1,0,0.30472496,8811 -144674,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(C)cc4)cnc32)c1,0,0.35153034,7117 -144680,COc1ccc(N2CCN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1,0,0.18135293,15528 -144684,O=C(NCc1ccco1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.14703518,17965 -144696,Cc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1,0,0.3032329,8869 -144715,CCOC(=O)C(/C(N)=N/C(=O)Nc1ccccc1)=C(\C)O,0,0.16935535,16402 -144724,C=CCn1c(SCC(=O)c2cccs2)nnc1-c1cccc(OC)c1,0,0.25062314,11285 -144762,O=C(NCc1ccc2c(c1)OCO2)c1cccc(N2CCCC2=O)c1,0,0.11909012,19992 -144776,COC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.15337904,17535 -144823,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)c1ccc(Cl)cc1,0,0.23038651,12452 -144833,CC(C)CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.4282014,5007 -144895,COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCC2)c(OC)c1,0,0.12550823,19525 -144905,Clc1cc(Cl)c2nc(N3CCOCC3)sc2c1,0,0.48346934,3886 -144934,CS(=O)(=O)NCc1csc(-c2ccccc2)n1,0,0.18399894,15360 -144938,CC1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.05288564,23280 -144939,Cc1ccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1,0,0.5372647,2992 -144941,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1C,0,0.17479658,16007 -144942,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.12659144,19452 -144943,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1,0,0.26367095,10619 -144958,O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCOCC1,0,0.46129516,4332 -144970,Cc1ccc(CCN2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.11924176,19980 -144973,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)cc1,0,0.14916444,17817 -144988,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCC(C)C3)CC2)cc1,0,0.050299473,23325 -145001,CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1OCC,0,0.20238724,14095 -145005,CCN(CC)C(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.29349193,9235 -145026,COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1cccs1,0,0.57132185,2524 -145027,O=c1[nH]ncc2c3ccccc3n(Cc3ccccc3)c12,0,0.6406112,1628 -145061,CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2,0,0.04728772,23367 -145093,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.66381943,1427 -145098,CCCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.25771612,10927 -145099,CC(C)C1N(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.28278905,9677 -145109,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(=O)OC)c1C,0,0.25218883,11202 -145169,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3Cl)cnc21,0,0.30567047,8770 -145171,O=C(NC1CCCCC1)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1,0,0.14103034,18410 -145174,CC(NC(=O)c1ccccc1NC(=O)c1ccco1)c1ccccc1,0,0.31310928,8458 -145179,COc1ccc(N(C(=O)c2ccccc2OC)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.25582084,11015 -145182,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4OC)ccc1c23,0,0.6761938,1312 -145185,COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.788961,474 -145192,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21,0,0.22218342,12908 -145207,CCOc1ccc(NC(=O)C(CC)NC(=O)c2ccccc2CO)cc1,0,0.25539446,11028 -145231,Cc1cccc(N(C)C(=O)c2coc(=O)c3ccccc23)c1,0,0.4356395,4855 -145266,CCOC(=O)N1CCN(C(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)CC1,0,0.15843114,17194 -145281,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,0,0.2874679,9490 -145290,CCCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.23170552,12372 -145318,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)c1,0,0.39089718,5924 -145320,CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12,0,0.57371676,2497 -145334,COc1ccc(C(CC(=O)NC(C)(C)C)n2cccc2)cc1,0,0.19898972,14322 -145359,CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,0,0.03766582,23482 -145401,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccn2)CC1,0,0.18063137,15580 -145404,Cc1ccccc1Cn1c2ccccc2c2cn[nH]c(=O)c21,0,0.5823334,2395 -145415,CCn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccccc21,0,0.090491556,21826 -145431,O=C(NCCO)c1cc2ccccc2c(=O)s1,0,0.16774003,16518 -145435,O=C(CCOc1ccccc1)NCc1ccccc1,0,0.29058224,9355 -145442,CCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1,0,0.35846475,6902 -145481,CCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,0,0.1818368,15495 -145484,O=C(NCCN1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccccc3nc12,1,0.7170692,960 -145495,CCCCn1c(C(C)NC(=O)c2cccs2)nc2ccccc21,0,0.32895213,7856 -145499,CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1,0,0.15455385,17464 -145538,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)CS(=O)C3)cc1,0,0.4245412,5095 -145545,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)OC)c21,0,0.23230061,12323 -145558,COC(=O)CS(=O)(=O)c1ccc2c(c1)CC(=O)N2,0,0.17262143,16168 -145579,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.066189654,22944 -145586,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.41841245,5230 -145602,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.3712687,6485 -145611,CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,1,0.2548361,11057 -145618,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCc1ccccc1,0,0.16924402,16412 -145622,CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.13174571,19039 -145630,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCC(C)CC1,1,0.18746632,15107 -145638,COc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.22619177,12676 -145640,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1,0,0.44654053,4632 -145656,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.23855081,11977 -145667,COc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1,0,0.3775179,6311 -145679,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,0,0.17004111,16356 -145688,Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.40116918,5660 -145697,CC(C)C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O,0,0.4657112,4237 -145700,COC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.07210308,22715 -145708,CC(=O)c1c[nH]c2ccc(C)cc2c1=O,0,0.25483978,11056 -145733,CN(C)/C=N/c1c(C#N)nnn1Cc1ccccc1,0,0.2817851,9725 -145740,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2,0,0.40191087,5641 -145742,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccccc1,0,0.26841807,10374 -145764,CCOC(=O)C1CCCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)C1,0,0.351326,7122 -145770,COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2C)CC1,0,0.15554684,17394 -145780,CCOCCCNC(=O)c1c(C)c(C(=O)OCC)n(C)c1C,0,0.19115315,14857 -145797,CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.15462813,17455 -145803,CCCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.3086818,8653 -145815,c1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1,0,0.22307114,12854 -145834,COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.3326948,7737 -145860,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c(C)c1,0,0.22311671,12849 -145862,CC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1801831,15617 -145869,NS(=O)(=O)c1ccc(CCNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.13038933,19153 -145894,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCC1=CCCCC1,0,0.09890882,21340 -145897,CC1CCCCN1CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.07632474,22546 -145905,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)cc2C)cc1,0,0.09164436,21769 -145925,CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)CS2,0,0.08601963,22050 -145926,O=C(CSc1nccn1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.094926335,21576 -145948,CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1,0,0.12239448,19760 -145960,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1C,0,0.2879887,9463 -145968,Cc1nc2nc(C)c(CCC(=O)NCCC3=CCCCC3)c(C)n2n1,0,0.12298833,19717 -145987,COC(=O)CS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.23111263,12407 -146014,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.17167416,16258 -146029,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1,0,0.12271049,19742 -146047,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1,0,0.08549599,22080 -146070,Cc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.15462328,17458 -146074,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21,0,0.4375192,4813 -146076,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccccc1Br,0,0.2793711,9831 -146081,CC(=O)NC(C)c1nc2ccccc2n1Cc1ccccc1F,0,0.2507405,11278 -146105,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C,0,0.49425706,3678 -146114,CC(=O)NC1=NC(=O)CS1,0,0.23417465,12215 -146130,COCCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C,0,0.37607646,6365 -146155,COc1ccc(Br)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.37383342,6417 -146159,CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.07842189,22441 -146216,O=C(NCc1ccco1)c1cc(-c2ccc(Cl)cc2)on1,0,0.35885558,6883 -146233,N#CN(CC(N)=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.2825046,9692 -146247,CC1Cc2ccccc2N1S(=O)(=O)c1cnc[nH]1,0,0.25615394,10997 -146249,CCCCCNC(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.11400986,20356 -146262,CCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1,0,0.2613985,10743 -146268,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCCC1,0,0.27674833,9954 -146317,Cc1ccc(NC(=O)Cn2cccc2)cc1Cl,0,0.24197909,11781 -146339,CC1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1,0,0.2876835,9481 -146353,Cc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.2520155,11210 -146354,Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C,0,0.21078911,13539 -146358,Cc1ccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)cc1,0,0.3053481,8790 -146381,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.13424562,18855 -146399,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.2540766,11096 -146420,CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)C1C,0,0.10098035,21188 -146440,NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1,0,0.1472845,17941 -146448,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.111966245,20488 -146454,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)c(C)c2)nc2ccccc21,0,0.3554306,6986 -146455,Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n1,0,0.4097771,5449 -146468,Nc1ccccc1NC(=O)c1ccccc1N,0,0.19845161,14348 -146511,Cc1ccc(-c2noc(CCC(=O)NCCN3CCc4ccccc4C3)n2)cc1,0,0.19514953,14580 -146526,CCCCCSc1nnc(C)c(=O)[nH]1,0,0.104061656,20997 -146554,COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1,0,0.35118905,7126 -146563,CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2,0,0.41179165,5397 -146580,CS(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1,0,0.13125911,19072 -146582,COC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1,0,0.122639365,19745 -146590,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]c2=S)c1,0,0.18241791,15460 -146595,CC1CC(C)(C)NC(C)c2ccccc21,0,0.20215368,14110 -146631,O=C(NCc1ccc(F)cc1)c1noc2c1CCCC2,0,0.1867954,15159 -146635,CC(C)(C)c1cn(-c2ccccc2)c(=S)[nH]1,0,0.3061674,8753 -146637,COc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)c(OC)c1,0,0.13604014,18745 -146646,Cn1ncnc2c(=O)n(C)c(=O)nc1-2,1,0.23290554,12277 -146647,Nc1ccc2oc(CCc3ccccc3)nc2c1,0,0.46204022,4319 -146655,C=CCn1cc(C(=O)NCCCOCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.16023737,17064 -146656,CCCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)Cc1ccccc1,0,0.152049,17619 -146662,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1,0,0.520442,3264 -146704,CCOC(=O)C1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1,0,0.21574569,13257 -146707,Cc1nnc2ccc3ccccc3n12,0,0.15870802,17178 -146726,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.15144664,17658 -146727,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3ncnn3c2C)CC1,0,0.07329741,22660 -146742,COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)c(OC)c1,0,0.1255412,19521 -146746,Cc1cccc(N(C(=O)c2cnc3n(c2=O)CCS3)C2CCCCC2)c1,0,0.27559823,10017 -146749,CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1,0,0.34428176,7342 -146763,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.33669597,7622 -146774,CCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1,0,0.15113401,17684 -146807,Cc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C,0,0.3391873,7537 -146811,Cc1cc(=O)[nH]c2cc(Cl)ccc12,0,0.39204797,5892 -146845,Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2F)n1,0,0.23488359,12185 -146853,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12,0,0.2739583,10105 -146862,CCCS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.061989445,23068 -146935,CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)s1,0,0.2696327,10316 -146958,CC(=O)c1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.084055334,22163 -146971,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccco2)on1,0,0.49623966,3642 -146988,CCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,1,0.13858321,18557 -147016,Nc1nonc1-c1noc(-c2ccccc2Br)n1,0,0.41564775,5297 -147018,Cc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1,0,0.106277265,20863 -147020,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C,0,0.49049544,3744 -147021,CC1=NC(C)Cc2ccccc21,0,0.2825258,9689 -147030,CCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C,0,0.17339659,16097 -147032,COc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1,0,0.29772314,9069 -147081,CCN(CC)C(=O)c1ccc(COc2ccccc2Br)o1,0,0.22775427,12584 -147085,CC(=O)n1nc2nc(C)cc(C)c2c1N,0,0.15462466,17457 -147088,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.13347903,18914 -147094,O=C(NCc1ccco1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.25429833,11079 -147111,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3C(F)(F)F)c2n1,0,0.42026994,5194 -147113,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)[nH]c3ccccc3c21,0,0.248792,11401 -147120,O=C(O)c1cccn1Cc1ccccc1F,0,0.11413271,20348 -147125,CCCSc1nc2c(c(=O)n1-c1ccc(OCC)cc1)SCC2,0,0.30653417,8736 -147130,O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CCc2ccccc2C1,0,0.11583525,20220 -147146,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.24322098,11708 -147178,Cc1ccc(NC(=O)N(Cc2ccco2)C(C)c2ccco2)cc1C,0,0.4744808,4061 -147182,Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.0989088,21341 -147186,COC(=O)C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.10075144,21207 -147206,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1Br,0,0.17713736,15836 -147216,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.3487223,7199 -147219,O=C(NCC1CCCO1)c1cccc(N2CCCC2=O)c1,0,0.078659035,22425 -147222,CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.3389758,7546 -147236,CC1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC(C)O1,0,0.16570003,16662 -147237,O=C1C2CCCN2C(c2ccccc2F)N1c1ccc(F)cc1,0,0.40125537,5657 -147242,O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.49264482,3712 -147259,COc1ccc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)c1,0,0.32870856,7866 -147270,COc1cc(OC)cc(-n2nc(C(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c1,0,0.16983682,16371 -147276,Cc1c(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.059254598,23135 -147280,C=CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21,0,0.15348846,17532 -147296,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2C(C)CCCC2C)C1=O,0,0.099733226,21288 -147320,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC,0,0.06947072,22822 -147339,CSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.26564205,10519 -147340,c1ccc(CCNc2nc3ccccc3n3nnnc23)cc1,0,0.5821584,2398 -147351,Cc1c(C(=O)O)sc2nc(C)n(C)c(=O)c12,0,0.21350992,13369 -147370,OCC#CCSc1nnc(-c2ccc(Br)cc2)o1,0,0.37067112,6511 -147406,O=C(NCc1ccco1)c1cc(-c2cccnc2)nc2ccccc12,0,0.43145683,4943 -147416,COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c(OC)c1,0,0.2806633,9779 -147420,CC(C(=O)NCCCN1CCOCC1)n1cccc1C(=O)c1ccccc1,0,0.11851012,20034 -147422,Cc1ncoc1C(=O)Nc1cccc(Cl)c1C,0,0.19953477,14278 -147427,CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1,0,0.17540355,15956 -147446,O=C1CC(C(=O)N2CCC3(CC2)OCCO3)CN1CCc1ccccc1,0,0.080722235,22313 -147465,CC(=O)N(C)c1ccc(NC(=O)c2cnn(C)c2)cc1,0,0.098596156,21362 -147469,CCOC(=O)Cn1c2c(c(-c3ccccc3OC)cc1=O)CCCC2,0,0.31970856,8193 -147484,O=C(O)CCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07619755,22552 -147492,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.11749651,20106 -147495,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1,0,0.2207938,12982 -147506,CN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.07149285,22739 -147514,O=C(O)CCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.14547737,18093 -147523,O=C1c2cccnc2C(=O)N1CO,0,0.19815326,14360 -147529,O=C(NC1CCCCC1)C(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.19686207,14451 -147535,COC(=O)N(C)CCCC1(C)C(=O)N(C)c2ccc(O)cc21,0,0.11034751,20599 -147540,CC(CP(=O)(O)O)NC(=O)Cc1ccccc1,0,0.101189435,21174 -147547,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1,1,0.77090156,580 -147552,Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,1,0.46448657,4270 -147562,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc(F)cc1,0,0.16373703,16776 -147570,Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.26697254,10443 -147612,CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2,0,0.32702377,7927 -147618,OC[C@H](S)CS,1,0.24709895,11496 -147638,CCc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,0,0.58765334,2317 -147650,COc1ccc(OC)c(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)c1,0,0.54807854,2834 -147658,O=c1nc(C(F)(F)F)nc2ccccn12,0,0.23320358,12259 -147674,Cc1cccc(N2CC(C(=O)O)CC2=O)c1,0,0.12378929,19647 -147697,CC(C)OC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.17937702,15679 -147702,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)o2)c1,0,0.22365533,12816 -147708,O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.27471045,10065 -147724,CCOC(=O)C1CCN(Cc2ccc(F)cc2)CC1,0,0.19673815,14461 -147757,CCCc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.27595204,9998 -147766,COC(=O)c1ccc(COC(=O)c2ccc(N(C)C)cc2)cc1,1,0.28290012,9674 -147783,CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.30987963,8593 -147787,CC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1,0,0.24611872,11546 -147805,O=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.045355614,23397 -147877,COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1,0,0.35667422,6954 -147884,O=C(COc1ccccc1Cl)N1CCCC1,0,0.12184464,19800 -147886,COc1ccccc1NC(=O)COc1ccc(CO)cc1Cl,0,0.30121487,8937 -147894,COc1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1,0,0.28253055,9688 -147898,COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1,0,0.46461248,4264 -147929,COc1ccc(OC)c(S(=O)(=O)Nc2c(F)cccc2F)c1,0,0.19404732,14650 -147931,COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.65304935,1521 -147935,COc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1OC,0,0.36327,6720 -147943,COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.3960925,5791 -147978,CC(=O)Nc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.179259,15691 -147982,Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1,0,0.23855074,11978 -147987,CSc1ccccc1NC(=O)c1ccco1,0,0.1957173,14541 -148028,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)Nc1c(C)cccc1C,0,0.24955691,11353 -148031,COc1ccc2c(c1)c1ccccc1n2C,0,0.5538351,2761 -148033,Cc1ccccc1NS(=O)(=O)c1cc(C(N)=O)ccc1C,0,0.20011932,14228 -148046,COCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1,0,0.08567956,22073 -148051,Nc1nc(SCc2ccccc2)[nH]c(=O)c1-c1ccccc1,0,0.6414278,1619 -148064,CNC(=O)c1cc(C)c(-c2ccccc2)s1,0,0.53584385,3020 -148065,CNC(=O)OC(C)CNS(=O)(=O)c1ccc(C)cc1,0,0.14762379,17916 -148082,CC1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc12,0,0.26462606,10572 -148085,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1,0,0.25271976,11178 -148090,COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.5909741,2267 -148099,CS(=O)(=O)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.17555472,15944 -148125,Cc1cccc(-c2noc(C3CCCCC3)n2)c1,0,0.38638943,6056 -148129,CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N,0,0.6507219,1547 -148139,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccncc1,0,0.21814218,13119 -148149,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O,0,0.14976935,17789 -148172,CCSc1ccccc1C(=O)Nc1cccc(OC)c1,0,0.34653592,7262 -148200,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2o1,0,0.30542988,8782 -148222,CCC1(C)CC(c2csc(N)n2)CCO1,0,0.21061243,13548 -148228,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.050221413,23328 -148243,CC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,1,0.29355374,9232 -148247,N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1,0,0.15585022,17368 -148284,COc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1,0,0.18049514,15596 -148295,CCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12,0,0.14416412,18192 -148299,Cc1cc(C)cc(CC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)c1,0,0.3371891,7600 -148303,CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.17253545,16174 -148305,CCOc1ccc(-c2noc(COC)n2)cc1OC,0,0.23839197,11986 -148327,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCOCC1,0,0.15996844,17082 -148333,O=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl,0,0.24795611,11443 -148349,O=C(OCc1nc2ccccc2s1)c1cccs1,0,0.4325593,4918 -148370,COc1cc(OC)c(C(=O)Nc2ccc(N(C)C)cc2)cc1OC,0,0.3836876,6127 -148382,COc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O,0,0.55005604,2800 -148399,O=C(O)Cn1nnnc1-c1ccc(F)cc1,0,0.10308301,21056 -148420,O=C(O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1,0,0.065994546,22950 -148453,CCOc1cccc(C(=O)Nc2ccccc2OC(F)F)c1,0,0.2929106,9257 -148456,COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.19970977,14257 -148471,Cc1cccc(C(C)C)c1NC(=O)c1cccnc1,0,0.19768389,14387 -148476,CSc1ccc(Cl)c(C(=O)NCC(C)C)c1,0,0.16986004,16367 -148486,CCCCN1C(=O)c2ccc(C(=O)NC3=NCCS3)cc2C1=O,0,0.15480907,17444 -148493,Cc1cc(C)cc(N2C(=O)CC(n3ccnc3)C2=O)c1,0,0.2397951,11909 -148506,CCc1ccccc1OCCCCN1CCCC1,0,0.21764855,13144 -148525,CCSc1ccccc1C(=O)n1nnc2ccccc21,1,0.1618679,16919 -148527,COc1ccc(OC)c(C2=C[N+](=O)C(C)(C)C(C)(C)N2[O-])c1,0,0.3325783,7743 -148552,Oc1ccccc1C1=NCCNC(C(F)(F)C(F)F)=C1,0,0.3514498,7118 -148557,CCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.12562831,19514 -148571,COc1ccc(S(=O)(=O)NC2CCCC2)cc1Br,0,0.19623119,14496 -148582,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.14315562,18258 -148586,COC(=O)COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl,0,0.12810802,19325 -148587,Cc1cc(=O)oc2c(CN(C)Cc3ccccc3)c(O)ccc12,0,0.5937103,2226 -148592,CCCOc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1,0,0.28877303,9425 -148599,CCC(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1,0,0.41172534,5399 -148608,COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1,0,0.20657286,13800 -148625,CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1,0,0.1531456,17550 -148626,Cc1ccc(Nc2nc(=O)c3cccnc3s2)cc1,1,0.6371941,1667 -148627,O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12549733,19526 -148628,CCOc1c(Cl)cc(C(=O)NCCN2CCCCC2)cc1Cl,0,0.3001281,8981 -148637,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1,0,0.34367624,7369 -148645,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C,0,0.14006686,18465 -148658,CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S,0,0.43137136,4947 -148681,CCCc1nc(NC(C)=O)c(C#N)c(-c2ccco2)c1CC,0,0.71019924,1025 -148682,COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.21052441,13553 -148697,Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,0,0.29731795,9086 -148701,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)n1,0,0.114018165,20355 -148717,CC(C)=CC(=O)NCCc1ccccc1,0,0.20587002,13857 -148743,NCCCNC(=O)c1cc2ccccc2[nH]1,0,0.20428361,13973 -148769,COc1cccc(OC)c1OCCOCCn1cnc2ccccc2c1=O,0,0.43947285,4769 -148790,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C,0,0.1895546,14976 -148817,O=C(Nc1ccc2c(c1)OCO2)c1c(F)cccc1F,0,0.19337061,14692 -148819,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.08991247,21858 -148836,O=C(CSCc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.18241593,15461 -148868,CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F,0,0.2314694,12382 -148934,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)o1,0,0.23745939,12043 -148935,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,0,0.064676605,22986 -148975,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1,0,0.26273113,10671 -148990,CN(c1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.17827411,15761 -149014,CC(C)c1nnc(SCc2ccc(CSc3nnc(C(C)C)n3N)cc2)n1N,0,0.38639346,6055 -149028,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O,0,0.29402804,9213 -149031,COc1ccccc1C(=O)N1CCN=C1c1ccccc1,0,0.31961477,8199 -149032,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,0,0.23253523,12310 -149039,O=C(Cc1cccs1)Nc1nncs1,0,0.12929776,19230 -149044,CCc1cc2c(=O)n(-c3ccccc3)cnc2s1,0,0.47901422,3985 -149067,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(C)c2)CC1,0,0.10758665,20791 -149074,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1,0,0.16047138,17046 -149078,CCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.19788139,14374 -149131,COC(=O)c1cnc2c(C(F)(F)F)cccc2c1OC,0,0.32351276,8048 -149200,Cn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1,0,0.3162243,8335 -149202,Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1,0,0.7521066,705 -149213,CCCC(CCC(=O)NC1CCCCC1)C(=O)O,0,0.086786285,22023 -149238,COCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.14746289,17926 -149241,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Br)c(Cl)c1,0,0.27296358,10163 -149254,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.41404632,5334 -149259,CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1,0,0.32132027,8132 -149287,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,0,0.2688756,10352 -149298,C/C=C(\C)c1nnc(NC(=O)C(C)C)s1,0,0.19194636,14798 -149304,CC(NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1,0,0.46567562,4238 -149317,CCn1c(NCc2cccs2)nc2ccccc21,0,0.40099144,5664 -149335,Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1,0,0.18501472,15291 -149405,O=C(Cc1c(F)cccc1Cl)Nc1ccon1,0,0.2740138,10098 -149419,COc1ccc(CN2CCN(C)CC2)cc1OCc1ccccc1,0,0.32929054,7847 -149431,Cc1nc(NCc2ccccc2)[nH]c(=O)c1CCC(C)C,0,0.23282737,12284 -149432,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Cl)cc1,0,0.19311702,14710 -149438,COc1cccc(C(C#N)N2CCCCC2)c1O,0,0.2500178,11321 -149441,CSc1ccccc1NC(=O)Nc1ccccc1,0,0.2547637,11062 -149461,CCC(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.078156665,22458 -149480,Cc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12,0,0.3848776,6089 -149529,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccccc1,0,0.075764835,22570 -149555,O=C1CN(c2ccccc2F)C(=O)CN1c1ccccc1F,0,0.20586082,13860 -149571,CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1695669,16387 -149584,CC(C)(CN1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.35705224,6944 -149612,Cc1csc2nc3ccccc3c(=O)n12,0,0.34032974,7487 -149671,COc1cccc(-c2nc(-c3ccccc3)no2)c1,0,0.3172514,8291 -149695,COC(=O)CSc1nc(NC(C)C)nc(N2CCOCC2)n1,0,0.20114,14164 -149701,O=C(NCCc1ccccc1)C1CC(c2ccccc2O)=NO1,0,0.336281,7632 -149711,Oc1cccc(C(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.3766542,6348 -149712,COc1ccc(C)cc1NC(=O)C1CC(=O)OC12CCCCC2,0,0.17634766,15900 -149721,Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1,0,0.34699458,7252 -149733,O=C1CC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccn1,0,0.21864809,13103 -149734,CCC(NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21)c1ccccc1,0,0.13400644,18870 -149742,Cc1nc(NC(=O)c2ccc(Br)s2)sc1C(=O)N(C)C,0,0.45316896,4498 -149769,CCCC(C)C(=O)Nc1ccc(Cl)cn1,0,0.26752532,10414 -149772,N#Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.09457734,21594 -149777,Cc1ccc(C)c(OCCCN2CCCC2)c1,0,0.24757127,11467 -149782,Fc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2,0,0.3064676,8743 -149788,C=CCN(CC=C)C(=O)CCC(=O)N(CC=C)CC=C,0,0.32059655,8160 -149792,CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC,0,0.5979453,2162 -149809,COc1ccc(OC)c(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.12710617,19416 -149840,COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.3784371,6283 -149843,COC(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1,0,0.16348255,16797 -149845,Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1,0,0.33098707,7789 -149850,Cn1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.21822533,13115 -149884,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.178402,15750 -149894,COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,0,0.17613524,15913 -149899,CC(=O)Oc1cc2c(C(C)=O)coc2c2ccccc12,0,0.5235893,3220 -149901,COc1cc(OC)cc(-c2nc(N)n[nH]2)c1,0,0.27186602,10219 -149918,Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1,0,0.20387024,13997 -149959,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.094132476,21622 -149977,O=C(CC1Nc2ccccc2NC1=O)Nc1ccccc1,1,0.16469355,16723 -149978,O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21,0,0.23091982,12419 -150001,Cc1ccc(NCc2nc3ccccc3n2C)cc1,0,0.44637713,4636 -150004,CCOC(=O)c1[nH]c(C)c(CCC(=O)OC)c1C,0,0.19889791,14326 -150006,CN(C)C(=O)CSc1nc(SCC(=O)N(C)C)n(-c2ccccc2)n1,0,0.0778194,22474 -150012,CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N,1,0.9243116,28 -150019,COc1cc(NC(=O)c2ncn[nH]2)cc(OC)c1OC,0,0.15504476,17427 -150029,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1,0,0.25606897,11002 -150053,CCOC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1,0,0.13064587,19127 -150076,COc1ccccc1-n1cnc2cc(NC(C)=O)ccc21,0,0.36027363,6840 -150097,CC(C)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.1402846,18445 -150109,Cc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1,0,0.525704,3183 -150118,Cc1nc(SCC#N)c2c3c(sc2n1)CCC3,0,0.68674713,1215 -150121,CC(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1,0,0.18962504,14971 -150123,CCC(NC(=O)c1ccccc1O)c1ccccc1,0,0.32609266,7960 -150129,C/C=C/c1ccc(OCCCNCC(C)O)c(OC)c1,0,0.37611464,6362 -150136,Cc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C,0,0.27081296,10267 -150171,CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1,0,0.389867,5951 -150205,COc1ccc(S(=O)(=O)N(CC(N)=O)C2CCCCC2)cc1Cl,0,0.13865264,18549 -150207,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.29289952,9258 -150215,CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1F,0,0.3714877,6480 -150221,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.11431848,20330 -150233,COC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1,0,0.1294728,19218 -150290,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.17447905,16030 -150303,CCN(CC)CCn1nc(C)nc1-c1ccccc1O,0,0.2721201,10205 -150326,CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1,0,0.24280417,11735 -150328,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,0,0.23691969,12068 -150379,O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1,0,0.39955717,5701 -150385,COC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,0,0.15874656,17175 -150418,CCOCCCNC(=O)c1ccccc1Br,0,0.20907722,13642 -150421,COc1ccccc1-n1nnnc1SCc1ccccc1,0,0.2810298,9763 -150422,COc1ccc(C)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.2664578,10472 -150423,COCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.14771236,17908 -150453,CCCCOc1nc(N)nc(-c2ccccc2)n1,0,0.3608606,6818 -150477,CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O,0,0.09413447,21621 -150517,CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12,0,0.51677954,3313 -150521,CC(C)c1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.136111,18742 -150522,CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.26833323,10383 -150529,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(=O)O)c1,0,0.27473247,10063 -150545,CC1CCc2ccc(F)cc2N1S(=O)(=O)c1cccs1,0,0.26511478,10546 -150551,CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1,0,0.41727534,5259 -150569,O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.13336037,18923 -150585,COc1cc(NC(=O)c2cnn3c(C)cc(C)nc23)c(OC)cc1Cl,0,0.5923289,2244 -150598,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N1CCOCC1,0,0.07525589,22585 -150602,Fc1ccccc1N1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.20936456,13623 -150604,CC1(C)CC(=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C1,0,0.16227777,16891 -150613,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,0,0.2767202,9956 -150614,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09978901,21283 -150617,COc1ccc(NC(=O)N2CCCC2)cc1OC,0,0.09576749,21536 -150656,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.120386384,19901 -150660,COC(=O)COc1cccc(NC(=O)c2ccccc2)c1,0,0.20384741,14000 -150664,COC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1,0,0.1270801,19417 -150667,O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O,0,0.15934664,17135 -150700,O=C(O)CCCC(=O)NCc1ccccn1,0,0.062526345,23050 -150701,COc1ccc(OCCSc2ncccn2)cc1,0,0.21339889,13378 -150707,Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.33194324,7759 -150718,CC(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.14257692,18305 -150728,COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1,0,0.41927132,5217 -150750,Cc1cc(Br)ccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,1,0.34825963,7214 -150802,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccccc2)n1,0,0.2922943,9285 -150805,CCOc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.5057219,3482 -150816,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.24708425,11498 -150862,CCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.19995482,14246 -150891,Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1,0,0.21883771,13092 -150954,CCNc1nc(N)nc(Oc2ccc(C(=O)OC)cc2)n1,0,0.33965012,7518 -150956,CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.1489767,17826 -150990,Cc1cccc(OCC(=O)NCCN2CCOCC2)c1,0,0.0880193,21954 -151010,Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.4477531,4607 -151015,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.17751291,15810 -151027,O=C(c1ccco1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21699949,13184 -151028,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.10920617,20694 -151065,COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1,0,0.35285047,7064 -151089,Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Cl,0,0.18132438,15531 -151094,Cc1cnc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)s1,0,0.4448527,4664 -151107,Cc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.6683936,1377 -151115,CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.18595627,15228 -151134,Cc1ccc2c3c1C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.31390712,8433 -151146,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,0,0.32277384,8075 -151149,Cc1ccc(SCC(=O)N2CCOCC2)cc1,0,0.07865641,22426 -151161,CCOC(=O)c1c(C)nc2sccn12,0,0.176741,15871 -151178,CNc1nc(OC)nc(N2CCOCC2)n1,0,0.22773488,12586 -151196,CSc1nc2cc(F)c(F)cc2n1C,0,0.23887822,11962 -151206,CCCCn1c(=O)cc(O)c2ccccc21,0,0.2823073,9701 -151226,CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.24104619,11833 -151232,Clc1ccc(OCCn2cnc3ccccc32)cc1,0,0.46288764,4301 -151237,OCCNc1nc2ccccc2n1-c1ccccc1,0,0.36741844,6605 -151259,COc1cccc(OC)c1OCCCSc1nc(C)cc(=O)[nH]1,0,0.31879458,8230 -151260,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)c1,0,0.07323356,22664 -151311,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.2657891,10512 -151312,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC)CC2)c1,0,0.14398782,18198 -151320,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3)CC2)n1,0,0.79106915,461 -151335,COC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.18845287,15049 -151375,COc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1,0,0.38937154,5963 -151380,Clc1ccc(Cn2cc(Br)cn2)cc1Cl,0,0.45472994,4466 -151383,CCOC(=O)Nc1cccc(Nc2ccccc2)c1,0,0.30339247,8864 -151397,CCOc1ccccc1C(=O)N1CCCCC1C,0,0.19474603,14605 -151398,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1,0,0.086652316,22029 -151406,Cn1c(SCc2cccc3ccccc23)nnc1-c1ccco1,0,0.28777927,9477 -151416,COc1ccccc1Cc1noc(COc2cccc(C)c2C)n1,0,0.34628022,7270 -151422,CCOC(=O)C1CCN(C(=O)COc2cccc(C)c2)CC1,0,0.05466507,23243 -151429,CCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.116728336,20155 -151454,CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O,0,0.27685466,9947 -151459,O=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1,0,0.5717919,2516 -151468,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(OC)c1,0,0.5058977,3479 -151482,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12,0,0.413653,5343 -151493,COc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1C,0,0.22445685,12773 -151502,COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1OC,0,0.24349523,11695 -151529,COc1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.21364577,13356 -151534,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(F)c1,0,0.1431762,18257 -151551,CCCOc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.13670582,18699 -151575,Cc1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.19692278,14445 -151668,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,0,0.33071902,7797 -151681,CCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.29710868,9093 -151692,CCc1cc(Br)ccc1NC(=O)C1CCCO1,0,0.2844915,9601 -151709,CCN1C(=O)C(CC(=O)NCc2ccc(Cl)cc2)N(CC)C1=O,0,0.11536825,20263 -151736,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1,0,0.48382768,3880 -151753,COc1cc(O)c2c(c1)OC(C)(C)CC2=O,0,0.29278848,9264 -151759,Clc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.27303642,10160 -151763,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.17759454,15805 -151780,Cc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1,0,0.2832729,9655 -151803,Cc1ccc(SCCNC(=O)C(C)C)cc1,0,0.17535304,15966 -151818,Cc1ccc(C(CCN)c2ccco2)cc1,0,0.33194938,7758 -151823,NC(=O)c1cccc2c(=O)oc3ccccc3c12,0,0.37771672,6308 -151826,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NC1CCCCC1,0,0.14842692,17858 -151838,COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,0,0.66056776,1452 -151864,COc1ccc(NC(=O)C2OCCc3ccccc32)c(OC)c1,0,0.26050702,10796 -151873,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.34607062,7280 -151882,Cc1nc2ccccc2n1CC(=O)NCCN1CCCC1,0,0.089274645,21886 -151911,CC1(C)Cc2nc3sc4c(=O)[nH]cnc4c3cc2CS1,0,0.4398847,4760 -151920,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3065654,8734 -151988,COc1cc(NC(=O)c2ccc(Br)o2)c(C(=O)O)cc1OC,0,0.12689663,19430 -152000,CCCn1c(NCc2ccco2)nc2ccccc21,0,0.36463717,6685 -152034,Cc1ccc(OCC(=O)N2CCCCC2)c(Br)c1,0,0.13508968,18797 -152050,CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.30816814,8677 -152057,C=CCc1cc(C)cc(C)c1OCCn1cncn1,0,0.19023046,14927 -152060,CCOC(=O)C1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.22460729,12764 -152066,Cc1nnc2ccc(N3CCCC3)nn12,0,0.122767255,19738 -152071,CCCCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.24267654,11743 -152083,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.13683368,18693 -152134,NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.12122831,19854 -152141,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1NC(=O)C(C)C,0,0.4064661,5518 -152163,COc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1,1,0.8032156,398 -152170,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.12502128,19572 -152176,O=C(NCCN1CCCCC1)c1cc2ccccc2[nH]1,0,0.2454072,11596 -152188,COc1ccc(C(C)NC(=O)c2ccoc2C)cc1OC,0,0.27005848,10300 -152197,Oc1cccc(-c2nc3ccccc3s2)c1,0,0.5992639,2145 -152215,Cc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O,0,0.27536276,10028 -152218,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.05654053,23205 -152225,Cc1ccccc1NC(=O)CCN1CCCCCC1,0,0.17990369,15637 -152292,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl,0,0.24389459,11668 -152300,O=S(=O)(Nc1ncccc1O)c1ccc(Cl)cc1,0,0.32100466,8146 -152303,CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C,0,0.2736064,10120 -152304,CCN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC,0,0.22903496,12521 -152310,Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1,0,0.3842831,6113 -152356,CCOC(=O)c1c(N)sc2c1CCCC2,0,0.29997566,8988 -152361,COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.20390715,13996 -152380,COc1ccc(C)cc1NC(=O)CCN1CCCC1,0,0.16312288,16826 -152389,CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.37424523,6407 -152399,Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccnc2)c1,0,0.15806082,17206 -152407,CCOCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.22567727,12709 -152411,CCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.1386608,18547 -152419,C=CCNc1nc(NCCO)nc(N2CCCC2)n1,0,0.2841918,9614 -152422,COC(=O)Cc1[nH]nc2c1C1(CCSCC1)C(C#N)=C(N)O2,0,0.21061859,13547 -152432,COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.18690415,15150 -152451,COc1cc(NC(=O)CS(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.18285334,15416 -152454,CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1,0,0.2012538,14158 -152468,NCC(O)COc1ccc2c(c1)OCO2,0,0.17554425,15945 -152478,COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1,0,0.31148568,8520 -152484,Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.30401936,8836 -152500,Cc1nc(-c2ccccc2)nc2[nH]c(C(C)C)cc(=O)c12,1,0.618442,1879 -152505,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.1023445,21094 -152532,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1C,0,0.12238062,19761 -152566,CCCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1,0,0.29345533,9238 -152568,CCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1,0,0.14054383,18437 -152575,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.081765205,22266 -152589,COc1ccc(OC)c(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1,0,0.22482154,12750 -152614,CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.1578833,17224 -152625,O=C(O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.15401593,17499 -152628,CSc1nnnn1-c1cccc(O)c1,0,0.18925045,14992 -152632,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1,0,0.20345335,14033 -152644,CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.28103608,9762 -152653,Cc1ccc2c(c1)C(O)(CC(=O)c1cccnc1)C(=O)N2,0,0.32926568,7850 -152667,CCOc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,0,0.31609902,8343 -152674,Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1,1,0.59465235,2210 -152706,Cc1ccc(NC(=O)Nc2ccc(F)cc2)nc1,0,0.26804915,10394 -152713,CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.16631928,16622 -152746,O=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.19613475,14504 -152757,COC(=O)c1ccc(CSc2nccn2C)cc1,0,0.1045005,20970 -152765,CCOC(=O)c1c(C)n(C)c2ccc(OC(C)C(=O)OC)cc12,0,0.26203674,10715 -152776,COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)n2)c2ccccc12,0,0.7224209,918 -152781,COC(=O)Nc1ccc(OC)c(OC)c1,0,0.14998756,17772 -152782,O=C(Nc1ccon1)c1ccc(Cl)s1,0,0.31541318,8364 -152803,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3cc(C)ccc3C)CC2)cc1,0,0.2631616,10645 -152808,Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1CCC(C)C,0,0.30016643,8980 -152810,CCCCOc1ccc(S(N)(=O)=O)cc1,0,0.2610786,10768 -152826,OCCSc1c(F)c(SCCO)c(SCCO)c(F)c1SCCO,0,0.459822,4372 -152863,NC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0,0.16596535,16645 -152865,Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1C,0,0.06862049,22858 -152870,CN1C(=O)N(C)C2CC1N(C)C(=O)N2C,0,0.19290027,14725 -152890,Nc1nnc(SCc2cc3c(cc2Cl)OCO3)s1,0,0.31749406,8283 -152897,CSCCc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c1C,0,0.1291442,19246 -152913,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1OC,0,0.16767906,16522 -152914,Cc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.09114386,21796 -152924,CC(C)(C)c1csc(NC(=O)c2cccs2)n1,0,0.38297892,6151 -152933,COc1ccc(Br)cc1-c1noc(-c2ccncc2)n1,0,0.3485154,7210 -152946,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)O,0,0.39534354,5814 -152957,CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1,1,0.60714036,2035 -152962,C=CCNC(=O)C12CC3CC(C1)CC(C(=O)NCC=C)(C3)C2,0,0.31708494,8298 -152963,COC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14536612,18101 -152976,Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.18865354,15037 -153014,CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C,0,0.18275467,15428 -153057,CCOc1ccc(C(=O)c2ccncc2)cc1,0,0.29791978,9063 -153060,O=C(c1ccccc1)c1cncc(Br)c1,0,0.3170502,8303 -153063,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1C,0,0.30294356,8877 -153066,CCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC,0,0.10006973,21253 -153107,CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C,0,0.11824043,20056 -153118,C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.18674232,15163 -153123,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1,0,0.247622,11464 -153152,CCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.5396466,2963 -153153,CS(=O)(=O)c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1,0,0.1324728,18981 -153163,O=C(Nc1cccc(Cl)c1)c1cnn2cccnc12,0,0.23823568,12000 -153165,Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N,1,0.8181929,325 -153177,COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.42127037,5172 -153195,CCc1ccccc1N1CC(C(=O)O)CC1=O,0,0.12846282,19301 -153201,CCC(=O)c1ccc(OCCSc2ncccn2)cc1,0,0.30424607,8831 -153208,COC(=O)c1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc(C(=O)OC)c1,0,0.11457197,20307 -153209,CCN(C(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1,0,0.3358225,7645 -153213,COC(=O)c1ccc(C)c(N(CCO)CCO)c1,0,0.21085192,13533 -153232,O=c1c[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.2737802,10111 -153244,COc1ccc(OC)c(-n2c(CN3CCC(C(N)=O)CC3)nc3ccccc3c2=O)c1,0,0.14957401,17802 -153248,CCOc1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.2411933,11823 -153252,COc1ccc(C(C)NC(=O)C2CCCO2)cc1OC,0,0.19960722,14269 -153284,CN1CCn2c1nc(N1CCCCC1)nc2=O,0,0.2155945,13263 -153302,CC(=O)c1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.088754326,21911 -153305,COc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.2649485,10556 -153306,O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)N1CCCC1,0,0.138646,18550 -153333,CCOC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]c2ccccc12,0,0.36782086,6592 -153357,COc1nc(NCCN2CCOCC2)nc(Nc2ccccc2)n1,0,0.24155167,11799 -153358,COc1cccc2cc(C(=O)N(C)C)c(=O)oc12,0,0.24575788,11572 -153378,COC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1OC,0,0.30140904,8929 -153425,COc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1,0,0.22672105,12642 -153438,CC1CN(S(=O)(=O)c2cccs2)CC(C)O1,0,0.2041657,13983 -153453,Cc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br,0,0.124347106,19616 -153467,O=C(c1ccccc1)c1ccccc1C(=O)N1CCOCC1,0,0.083464004,22192 -153483,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.18579777,15234 -153487,CN(C)c1nc(SCC#N)nc(N(C)C)n1,0,0.27733952,9924 -153514,COc1ccccc1OCCOCCn1cnc2ccccc2c1=O,0,0.31507424,8388 -153518,CCOC(=O)C1CCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)CC1,0,0.08017523,22349 -153523,Cc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)no1,0,0.5272135,3163 -153558,COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.15236962,17602 -153568,Nc1ncnc2c1ncn2CCN1CCOCC1,0,0.22165515,12938 -153582,O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.34219304,7422 -153596,COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl,0,0.6959102,1131 -153598,Fc1ccccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.25894532,10878 -153608,Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1,0,0.66333914,1432 -153637,CCCCOc1ccc(C(=O)N2CCCCCC2)cc1,0,0.20321217,14049 -153680,O=S(=O)(Cc1ccccc1)N1CCCCCC1,0,0.2708247,10266 -153698,CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1,1,0.21816826,13118 -153700,COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3,0,0.16278723,16852 -153709,CCOC(=O)c1c(C)n(CCO)c2ccc(O)cc12,0,0.4057947,5529 -153712,COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC,0,0.6034821,2096 -153739,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.11916194,19988 -153744,COc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.65696764,1480 -153752,CC(=O)c1cccc(NC(=O)NCc2cccs2)c1,0,0.17642595,15895 -153761,CC(=O)c1sc(NC(=O)C=C(C)C)nc1C,0,0.38126105,6197 -153770,Cc1cc2nsnc2c(S(=O)(=O)N2CCN=C2Cc2ccccc2)c1C,0,0.53762245,2985 -153779,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.14593646,18062 -153785,COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1Cl,0,0.23249914,12311 -153836,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl,0,0.27506727,10047 -153867,CCOc1ccccc1N1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.85219634,187 -153914,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.14832208,17868 -153946,COc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1OC,0,0.33929336,7534 -153959,CCC(CC)C(=O)Nc1cc(NC(=O)C(CC)CC)cc(C(=O)O)c1,0,0.107357696,20805 -153963,Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O,0,0.25910002,10866 -154018,CN(C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.26559114,10523 -154035,Cc1cc(=O)[nH]c(Nc2ccc(C(=O)OC(C)C)cc2)n1,0,0.23936243,11929 -154072,COC(=O)c1ccccc1NC(=O)NCC1CCCO1,0,0.11100366,20558 -154075,CC(C)=CC(=O)Nc1ccc(Br)cc1,0,0.36634183,6630 -154079,COCCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.45305407,4501 -154085,O=C(COc1ccc(Cl)cc1)Nc1ncccn1,0,0.1816875,15503 -154121,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C)CC1,0,0.15700343,17294 -154157,Nc1cccc(NC(=O)c2cccs2)c1,0,0.26529354,10539 -154164,COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC,0,0.04498291,23403 -154198,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c1,0,0.40765592,5490 -154202,O=C(NCc1cccs1)C1CC(c2ccccc2O)=NO1,1,0.5692648,2546 -154217,Cc1cc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1,0,0.43732706,4819 -154218,Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(F)cc1,0,0.26333314,10639 -154248,Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1,0,0.05808579,23171 -154258,COC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,0,0.10606587,20880 -154264,O=C(Oc1cccc2cccnc12)N1CCCC1,0,0.36912534,6543 -154266,CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.2236128,12819 -154278,Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.6538465,1514 -154293,CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.23358965,12241 -154302,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccc(F)cc1,0,0.4158117,5291 -154312,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.14822055,17875 -154323,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccccc1,0,0.12861086,19289 -154327,Cc1cccc(OCCCC(=O)O)c1C,0,0.16723683,16551 -154335,Cc1ccc2cccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2n1,0,0.26311335,10649 -154339,COc1cccc(OC)c1C(=O)N1CC(C)OC(C)C1,0,0.10523058,20931 -154364,CC(O)c1nc2ccccc2n1C/C=C/c1ccccc1,0,0.39550695,5806 -154379,CSc1ccccc1-n1nnnc1SCc1ccccc1,0,0.30224475,8906 -154409,COCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.15587023,17366 -154436,Cc1cc2c3c(c1C)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.17647769,15891 -154465,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)C1,0,0.06541798,22970 -154470,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,0,0.49928743,3594 -154480,COc1ccc(OCC(O)CNC(=O)c2ccc(Br)cc2)cc1,0,0.28627875,9542 -154489,COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1,0,0.5419411,2930 -154495,COc1ccc(-c2noc(CN(C(=O)C(C)(C)C)C(C)C)n2)cc1,0,0.2007972,14186 -154512,Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,0,0.69034564,1175 -154518,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)c1,0,0.12877488,19272 -154522,Cc1occc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.4619882,4321 -154540,COc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.19736408,14407 -154544,COc1ccc(Cl)cc1-c1n[nH]c(=S)o1,0,0.35581213,6977 -154554,CCCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1,0,0.15814398,17203 -154571,CS(=O)(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.07287411,22679 -154611,CCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.25904116,10868 -154649,COC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.10876567,20717 -154694,CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.13792956,18609 -154700,Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,0,0.07884396,22418 -154703,CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC,0,0.4836465,3883 -154715,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.26043776,10799 -154720,O=C(O)COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.16330394,16812 -154730,CCn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O,0,0.20770334,13724 -154738,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1C,0,0.096863315,21469 -154758,COc1ccc(C(=O)n2nc(C)cc2C)cc1OC,0,0.11994571,19931 -154767,CCOCC(=O)NCc1ccc2c(c1)OCO2,0,0.123481005,19678 -154771,CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C,0,0.44641185,4635 -154794,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.15285969,17571 -154813,CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.41113037,5418 -154817,CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.2501656,11313 -154826,O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1Cl,0,0.13634712,18724 -154852,Cc1occc1C(=O)NC(C)C(C)(C)C,0,0.25429326,11080 -154871,Cn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.14268869,18295 -154893,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1,0,0.3993502,5705 -154897,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2,0,0.616337,1904 -154899,CCOc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.35868722,6891 -154964,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.4752509,4051 -154977,OCc1ccccc1OCCOc1ccc(Cl)c2cccnc12,0,0.72640663,891 -154979,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccco1,0,0.10629465,20862 -154988,CCCc1cc(C(N)=O)c(NC(C)=O)s1,0,0.2832947,9653 -155000,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccs1,0,0.30572617,8767 -155024,CNC(=O)CSCc1c(Cl)cccc1Cl,0,0.26549605,10526 -155048,COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.36327812,6719 -155053,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.20171914,14132 -155059,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.2948384,9171 -155063,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccccc1,0,0.1811291,15543 -155073,Nc1cc(=O)[nH]c(=O)n1Cc1ccco1,0,0.14727853,17942 -155082,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1,0,0.099295355,21308 -155089,COc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,0,0.26469085,10571 -155100,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.16642615,16611 -155103,CS(=O)(=O)N1CCN(c2ncccn2)CC1,0,0.15764904,17236 -155106,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O,0,0.42690882,5033 -155110,O=C(CSCCO)Nc1ccc(C2CCCCC2)cc1,0,0.22025275,13011 -155112,Cc1cc(NC(=O)c2cc(C)on2)no1,0,0.2919841,9298 -155115,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.14625302,18029 -155120,O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1,0,0.48641366,3830 -155126,Cc1occc1C(=O)Nc1ccc2c(c1)OCO2,0,0.24697207,11506 -155154,O=C(NCc1ccco1)c1ccccc1Br,0,0.19651262,14475 -155197,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,0,0.04022001,23463 -155200,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.27329758,10147 -155243,OCCN(Cc1ccccc1)Cc1ccccc1Cl,0,0.4151234,5309 -155249,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,0,0.482931,3897 -155252,CNC(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.11398593,20358 -155257,COc1ccccc1NC(=O)C1CCCCC1,0,0.17838159,15752 -155260,O=C1CC(c2ccccc2)C(=O)N1c1cccc(O)c1,0,0.32020545,8175 -155262,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(C)C,0,0.2198045,13051 -155285,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,0,0.72213167,922 -155316,N#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.22706904,12620 -155350,CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.14709984,17962 -155361,CCOCCCNc1nc2ccccc2[nH]1,0,0.38373402,6124 -155365,CCOc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12,0,0.25886846,10881 -155371,O=C(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl,0,0.2120319,13461 -155373,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.14770201,17910 -155380,CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1,0,0.114074826,20352 -155389,COc1ccc(-n2c(/C=C(\C)O)nc(=O)c3c(C)cc(C)nc32)cc1,0,0.6753805,1317 -155417,Cc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.33346695,7715 -155436,CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2,0,0.17723835,15829 -155456,COC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.18977672,14958 -155474,Clc1ccc(Cc2noc(CN3CCN(c4ccccc4)CC3)n2)c(Cl)c1,0,0.3186785,8236 -155481,CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.22613125,12679 -155498,CCCn1c(C(O)c2cc(OC)ccc2OC)nc2ccccc21,0,0.51995367,3276 -155500,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.3135427,8445 -155503,COc1ccc(OC)c(NC(=O)CCN2CCCCC2)c1,0,0.19050434,14904 -155508,C=CCN1C(=O)N(/C=C/C)c2cccc3cccc1c23,1,0.40159884,5651 -155545,O=S(=O)(c1ccc(Br)s1)N1CCCCC1,0,0.17470117,16016 -155555,Cn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1,0,0.10708929,20821 -155559,CCCCC12CNCC(C)(CNC1)C2=O,0,0.15240711,17600 -155560,Cc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.08072402,22312 -155564,COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.24369773,11680 -155565,CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N,0,0.6469761,1577 -155581,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccccc2)CC1,0,0.27469298,10066 -155583,CCCc1ncc(C(=O)c2ccc(OC)cc2)n1C,0,0.27178395,10224 -155585,C=CCSc1n[nH]c(-c2ccc(OCCCC)cc2)n1,0,0.25849426,10891 -155603,CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.26307726,10653 -155607,Cc1ccc2cccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2n1,0,0.29473528,9175 -155608,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2O,0,0.22911055,12518 -155618,CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.31013474,8582 -155644,COC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C,0,0.27266818,10181 -155651,Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1,0,0.5394383,2966 -155652,CSc1ccccc1NC(=O)c1ccc(C)o1,0,0.22643992,12662 -155660,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F,0,0.14200196,18340 -155678,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1C,0,0.5638721,2634 -155690,N/C(=N\O)c1ccc(NC(=O)c2cccs2)cc1,0,0.20956415,13606 -155699,Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.2539412,11103 -155707,CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.6124551,1943 -155733,COc1ccc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1,0,0.1686483,16443 -155737,COc1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.6140506,1925 -155743,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)O)c1,0,0.111786366,20503 -155745,CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.22949307,12497 -155756,CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1,0,0.17047438,16337 -155760,O=C(O)c1ccccc1OCCOCCOc1ccccc1C(=O)O,0,0.15732549,17268 -155771,O=C(Nc1cnc2ccccn2c1=O)c1ccc(F)cc1,0,0.25051662,11293 -155791,COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1,0,0.1062611,20867 -155792,Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NCc2ccco2)o1,0,0.23567107,12143 -155796,CCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.5558595,2735 -155814,Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1,0,0.21121827,13512 -155826,COC(=O)c1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.15429232,17480 -155838,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.13051738,19142 -155855,COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)cc2)c1,1,0.36065498,6830 -155862,CC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)C12C(=O)Nc1ccccc12,0,0.3567631,6953 -155870,O=C1CCCc2c1nc(-c1ccccc1)n2O,0,0.486521,3825 -155871,O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2ccccc2)CC1,1,0.25190377,11222 -155879,Cn1c(=O)c2c(nc(NCCCO)n2C/C=C/c2ccccc2)n(C)c1=O,0,0.280999,9765 -155881,CCN1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)CC1,0,0.10811371,20757 -155886,CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.2559104,11013 -155887,Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.30059946,8961 -155909,Cc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1,0,0.2824597,9695 -155912,CNC(=O)c1cc2cc(Cl)cc(OC)c2oc1=O,0,0.29058293,9354 -155914,c1ccc2nc3c(nc2c1)[nH]c1ccccc13,0,0.8347525,245 -155922,O=C(CC1NC2CCCCC2NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.08487306,22109 -155935,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,0,0.20947951,13614 -155942,CN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.33233604,7749 -155973,Cc1cnnc2c1-c1no[n+]([O-])c1CC2,0,0.4868347,3819 -155977,CCOc1ccccc1Oc1ccc(C(F)(F)F)cn1,0,0.38187602,6180 -155999,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1,0,0.32117885,8141 -156019,CCCCN(CC)Cc1c(C)[nH]c2ccccc2c1=O,0,0.26681775,10459 -156047,CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12,0,0.27663243,9961 -156054,N#Cc1c[nH]n2c(=O)cc(Cc3ccccc3)nc12,0,0.34630963,7269 -156085,CCCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.24064112,11863 -156095,CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C,0,0.49007535,3755 -156108,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCOCC1,0,0.07336821,22658 -156112,O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.15786958,17225 -156113,COc1cc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.20967397,13602 -156125,COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1,0,0.7137648,989 -156132,CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1,0,0.37474316,6395 -156159,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1,0,0.15301724,17561 -156184,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(Cl)c2)n1,0,0.5850935,2353 -156199,COC(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.38204953,6177 -156209,CS(=O)(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1,0,0.2032713,14045 -156210,CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.22169073,12934 -156269,C=CCn1nnnc1SCC(=O)Nc1cccc(OC)c1,0,0.15173166,17635 -156285,CC(=O)c1cccc(NS(=O)(=O)N(C)C)c1,0,0.16142954,16969 -156286,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.14595471,18060 -156337,COCC(C)NC(=O)NC(=O)c1ccc(Cl)cc1,0,0.19907078,14316 -156338,CC(=O)c1cccc(NC(=O)NCc2cccnc2)c1,0,0.16398537,16760 -156358,C=CCn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21,0,0.42806718,5011 -156367,COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1OC,0,0.27926758,9844 -156369,COC(=O)Cc1c(C)nc2nc(-c3ccco3)[nH]n2c1=O,0,0.18668114,15171 -156375,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Br,0,0.23059432,12435 -156409,CCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.071558274,22737 -156410,Cn1ccnc1SCC(=O)Nc1cccc2ccccc12,0,0.12794931,19336 -156413,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,1,0.27191028,10215 -156420,Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.09149269,21773 -156435,COc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.49332517,3698 -156449,NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.194327,14639 -156481,CCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.28956854,9395 -156511,CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O,0,0.2979495,9061 -156519,O=C(Cc1c(F)cccc1Cl)NCC1CCCO1,0,0.13117598,19078 -156531,COCCSc1ccccc1C(=O)Nc1cc(C)on1,0,0.18508065,15285 -156533,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.3479541,7220 -156566,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCOCC1,0,0.09965825,21293 -156596,Cc1nc(SCC(=O)Nc2ccnc3ccccc23)n[nH]1,0,0.21553485,13267 -156632,COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)CC(=O)N2,0,0.5079801,3445 -156677,CCCCN1C(=O)C(NC(C)=O)c2ccccc21,0,0.098531775,21363 -156702,CC(Sc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)C(=O)O,0,0.24780951,11451 -156746,COc1ccccc1C(=O)Nc1ccccn1,0,0.1913358,14842 -156747,CCc1cc(=O)oc2cc(C)c3c(C)coc3c12,0,0.5140075,3344 -156752,Brc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.26937062,10334 -156775,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.23322207,12258 -156784,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1,0,0.5064254,3470 -156798,Nc1cc(C(=O)N2CCCC2)cc(C(=O)N2CCCC2)c1,0,0.07249488,22700 -156806,CCN(CC)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(C)c1,1,0.50602615,3478 -156877,O=C(CSCCO)Nc1cccc2ccccc12,0,0.18221806,15476 -156890,O=c1ccn(Cc2ccccc2Cl)cc1,0,0.31488353,8401 -156906,Cc1cc(S(=O)(=O)n2cnc3ccccc32)c(C)cc1Cl,0,0.42589653,5063 -156907,Cc1ccc(C(=O)N2CCOCC2)cc1Cl,0,0.11208707,20477 -156912,COc1cccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)c1,0,0.21389732,13344 -156916,O=C(O)Cc1ccc(NC(=O)c2cccs2)cc1,0,0.15834992,17198 -156941,CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.14979853,17787 -156960,O=C(O)CCC(=O)c1cccc2ccccc12,0,0.21789557,13130 -156989,COc1ccc(NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.39364228,5850 -156991,Cc1cc(C)c(C)c(OCc2nc(-c3cccnc3)no2)c1,0,0.347288,7244 -157012,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1,0,0.31628305,8332 -157038,O=C1CC2(CCCCCC2)Oc2ccc(Cl)cc21,0,0.17426199,16044 -157053,NCCCC[C@H]1CN=C(N)N1CC1CCCCC1,0,0.13045552,19148 -157056,CCCC[C@@H]1CN=C(N)N1CCc1cccc(F)c1,0,0.16902912,16425 -157063,COc1ccc(C2=NOC(C)(c3nnc(-c4ccncc4)o3)C2)cc1,0,0.3518104,7104 -157071,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccccc2)=NO1,0,0.35846764,6901 -157080,CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,0,0.17928419,15689 -157084,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.14276347,18287 -157101,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.111703865,20510 -157116,CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.13909993,18519 -157121,CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1,0,0.3685587,6567 -157135,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccc(OC)cc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.2459794,11558 -157146,COC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1,0,0.28227353,9705 -157148,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.12684298,19435 -157149,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.11187164,20495 -157156,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.16252738,16876 -157192,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.1421509,18330 -157193,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc(C(N)CO)nn3)CC2)n1,0,0.29832655,9046 -157204,CCCC[C@@H]1CN=C(N)N1CCCC,0,0.15900007,17154 -157227,N=C(N)c1ccccc1,0,0.15510483,17421 -157244,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O,0,0.562663,2651 -157255,COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(C)(=O)=O)CC1,0,0.17263447,16166 -157281,N=C(N)SCCc1cccc(CCSC(=N)N)c1,0,0.28824073,9451 -157310,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,0,0.56653893,2592 -157321,C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1,0,0.38894725,5975 -157331,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.2357519,12135 -157338,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.30537987,8786 -157350,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1CCCC(=O)O,0,0.31870958,8234 -157356,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O,0,0.2496172,11346 -157376,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.27225295,10199 -157378,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1,0,0.18016884,15618 -157413,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])NC(=O)N1CCCC(=O)O,0,0.41374573,5342 -157415,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.26026058,10808 -157423,Cc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)nc12,0,0.37641767,6357 -157437,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O,0,0.30685142,8721 -157440,CCC(C)NC(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1,0,0.17869848,15732 -157463,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nnc(N5CCCC5=O)s4)CC3)CC2)c1,0,0.1749587,15993 -157468,Cc1ccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c(C)c1,0,0.520619,3263 -157487,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O,0,0.14609632,18042 -157494,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.17186742,16241 -157506,CCCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.248196,11427 -157537,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.16714202,16558 -157539,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.18528871,15267 -157541,O=S(=O)(c1ccccc1)[C@@]1(c2ccc(Br)cc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.62628365,1790 -157553,Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.7595121,658 -157554,CCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.5788277,2431 -157587,O=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1,0,0.72222495,921 -157588,CC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.80410695,395 -157643,N#C[C@H]1C(O)C(O)c2ccccc2N1C(=O)c1ccccc1,0,0.35254458,7080 -157661,C=CC[C@@]12C=C(OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.5318139,3096 -157677,COCOc1ccc(-c2oc3c(C/C=C(\C)CCC=C(C)C)ccc(O)c3c(=O)c2OCOC)c(OCOC)c1,0,0.7638543,636 -157691,CC(C)=CCc1cc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)cc1O,1,0.78070855,524 -157695,COc1cc(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@H]1CO2,0,0.7086699,1036 -157721,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@H](C(OC)C23)[C@@H]14,0,0.22000617,13028 -157739,c1ccc(C[C@H]2CNCCN2CCc2cccc3ccccc23)cc1,0,0.519312,3287 -157741,COc1cc(CCCN2CCNC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.5131716,3359 -157749,Oc1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,0,0.37768903,6309 -157805,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.37055495,6512 -157812,Brc1ccccc1-n1nnc(-c2cnc3ccccc3c2)n1,0,0.4581094,4410 -157818,Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.18264249,15441 -157841,COc1ccc(OC)c(NC(=O)Nc2ccc3[nH]ccc3c2)c1,0,0.4869863,3817 -157846,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.23975776,11911 -157852,COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,0,0.19044192,14909 -157869,COCOc1ccc(C=O)cc1OCOC,0,0.2993092,9021 -157876,c1ccc(C[C@H]2CNCCN2CC2CCCCC2)cc1,0,0.28172296,9728 -157925,NC(=O)c1ccccc1N,0,0.19224758,14776 -157926,CC(=O)Oc1ccccc1C(=O)O,0,0.097429074,21433 -157945,O=C1O[C@@H]([C@H](O)CO)C(O)=C1O,0,0.17778717,15793 -157946,O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0,0.20903765,13648 -157966,COC(=O)CNC(=O)c1ccccc1,0,0.0964443,21492 -157981,O=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.1662937,16623 -158008,COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1,0,0.20077555,14187 -158023,COC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1,0,0.19347383,14687 -158025,CCOC(=O)CN(C)C(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.098893635,21342 -158046,COc1ccc2[nH]cc(C(=O)CN(C)C)c2c1,0,0.23048754,12443 -158057,C/C(=C\CNc1ncnc2nc[nH]c12)CO,0,0.26806533,10393 -158058,O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1,0,0.29478574,9173 -158065,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,0,0.14105304,18409 -158084,CCCCOC(=O)c1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1,0,0.20410767,13985 -158109,CCOC(=O)C1Nc2ccc(C)cc2C2C=CCC12,0,0.27693233,9945 -158117,CC(C)(C)C(=O)NCCc1nc(-c2ccccc2)no1,0,0.19638002,14488 -158124,CCOc1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.24213387,11768 -158128,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.370705,6508 -158139,CC1=CC(c2ccccc2)n2ncnc2N1,0,0.1397698,18479 -158141,C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1,0,0.3621648,6756 -158145,CC(C)(C)c1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1,0,0.77089924,581 -158147,CC(=O)NCCc1nc(-c2ccc(Cl)cc2)no1,0,0.16317564,16822 -158148,CC(C)(C)c1ccc(C2=CC(c3ccccc3F)n3ncnc3N2)cc1,0,0.6753568,1318 -158150,O=C(NCCc1nc(-c2ccccc2)no1)c1ccccc1,0,0.17470875,16015 -158161,CCOc1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1,0,0.18649563,15183 -158162,CC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.27367532,10118 -158169,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(C#N)cc2)=NO1,0,0.20644633,13817 -158170,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Br)cc2)=NO1,0,0.2320285,12346 -158173,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H](C)c1ccccc1,0,0.3953464,5813 -158196,COc1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC,0,0.2623305,10694 -158205,CC(Sc1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.31093287,8553 -158210,Nc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,1,0.74374765,754 -158216,Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1,0,0.42173323,5158 -158221,O=C(CN1CCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,0,0.24745016,11476 -158227,NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.22317499,12846 -158233,COc1cc(C(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc(OC)c1OC,0,0.22425748,12789 -158246,COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.24796687,11442 -158256,O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)cc1,0,0.3652798,6664 -158261,COc1nc(NC2CCCCC2)nc(NC(C)(C)C)n1,0,0.4562978,4431 -158277,O=[N+]([O-])c1ccc(-c2cn3ccccc3n2)cc1,0,0.44340622,4687 -158279,Cc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.21702878,13182 -158299,CC(C)NC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,0,0.3486482,7203 -158303,COc1nccc(NCc2ccccc2)c1C#N,0,0.3070405,8712 -158311,CC(=O)Nc1c(Cl)cnn(-c2ccccc2)c1=O,0,0.1863068,15200 -158329,CCOC(=O)c1ccc(NC(=O)c2ccnn2C)cc1,0,0.18123053,15537 -158343,C=CCc1ccccc1OCC(O)CN1CCOCC1,0,0.13386782,18878 -158369,CC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.91902536,33 -158377,N#CCc1ccc(OC(=O)c2cccnc2Cl)cc1,0,0.32223663,8098 -158378,O=C(O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.20906793,13644 -158387,Oc1ccc(-c2cnc3ccccc3n2)cc1,0,0.5607056,2672 -158399,CC(C)(C)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.27341995,10140 -158401,O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1,0,0.5997394,2137 -158413,CCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.30499893,8803 -158416,O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O,0,0.47367132,4075 -158464,O=C(NC1=NCCS1)c1ccccc1F,0,0.12119187,19858 -158470,O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1,0,0.40404883,5571 -158480,CC(C)Oc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1,0,0.6137227,1929 -158498,COC(=O)Cc1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.12092913,19874 -158506,Cc1ccc(Nc2ccc([N+](=O)[O-])ccc2=O)cc1,0,0.47598055,4039 -158508,COc1ccc(OC)c(/C=N\Nc2nccs2)c1,0,0.48480695,3867 -158524,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,0,0.19396439,14655 -158538,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.3025273,8892 -158539,Cc1ccccc1N1CCN(c2ccccc2NC(=O)/C=C\C(=O)O)CC1,0,0.4097546,5450 -158542,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.31408498,8425 -158565,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.37582457,6369 -158568,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,1,0.60930824,1994 -158581,O=S(=O)(O)c1cnccc1Nc1cccc(C(F)(F)F)c1,0,0.23794329,12019 -158582,O=C(Nc1ccccc1F)c1ccccc1C(=O)Nc1ccccc1F,0,0.39535546,5812 -158594,OCCN1c2ccccc2CCc2ccccc21,0,0.40622318,5520 -158598,COc1ccc(CC(=O)NC(=S)Nc2cccc(CO)c2)cc1,0,0.3606992,6828 -158603,CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC,0,0.26821944,10385 -158645,Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(C)ccn3)c2)c1,0,0.47564736,4044 -158660,Cc1c2ccccc2nc2ccccc12,0,0.5348111,3038 -158663,O=C(CCCc1ccccc1)Nc1nccs1,0,0.1827359,15431 -158698,Nc1cnnc(N/N=C\c2ccccc2)c1Cl,0,0.46097493,4338 -158699,O=C(NC(=S)Nc1cccc(Cl)c1)c1cncc(Br)c1,0,0.43538937,4862 -158708,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16166118,16944 -158719,CC(C)C(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15899813,17155 -158739,CC1CC(C)CN(CC(O)COC2CC(C)CC(C)(C)C2)C1,0,0.37668583,6345 -158754,COc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.58792394,2313 -158762,COc1ccc(CCC(=O)Nc2nnc(C)s2)cc1,0,0.065711215,22958 -158764,Cc1cc(C(=O)Nc2ccon2)ccc1[N+](=O)[O-],0,0.1856538,15244 -158766,CCOc1cc(C(=O)NCC(C)(C)CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc(OCC)c1OCC,0,0.5679596,2564 -158771,COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18880755,15026 -158778,Cc1cc(Sc2ccc([N+](=O)[O-])cn2)ccc1Br,0,0.53122056,3104 -158783,O=c1ncn(-c2cccc(Cl)c2)c2ccccc12,0,0.41431192,5327 -158785,Cc1cc(C)nc(Nc2cccc(C(F)(F)F)c2)n1,0,0.39548817,5807 -158798,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(C)s1,0,0.3504291,7146 -158806,Cc1cccc2c(C(=O)O)c3cccc(C)c3nc12,0,0.50954264,3426 -158809,COc1cc(OC)cc(C(=O)NCCCCc2ccccc2)c1,0,0.25134522,11252 -158814,O=C(O)/C=C\C(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.20987877,13586 -158817,C[N+](C)(N)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.21512657,13290 -158844,O=c1oc2ccccc2n1Cc1cccc(C(F)(F)F)c1,0,0.56735915,2574 -158847,C/C(=N\N=C(/C)c1cccc(N)c1)c1cccc(N)c1,0,0.40671542,5508 -158869,CCN=C(NCC)SC1CC(=O)N(CCc2ccccc2)C1=O,0,0.14988087,17781 -158895,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1172624,20121 -158896,COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OC)c1OC,0,0.78399366,504 -158902,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,0,0.16414778,16752 -158906,Nc1ccccc1/C=N\N=C/c1ccccc1N,0,0.6925936,1157 -158914,O=Cc1c(-c2ccc(Cl)cc2)oc2ccc(O)cc12,0,0.81601286,335 -158920,O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.25076532,11276 -158933,CCCCn1nnnc1NCc1ccc(C)cc1,0,0.2367768,12080 -158938,O=C(OCCN1CCOCC1)c1ccccc1Cl,0,0.1747598,16010 -158954,COc1ccc(-c2cc3cc(OC)c(OC)cc3cn2)cc1OC,0,0.73091197,849 -158958,Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.23717596,12057 -158967,CCN(C(=O)CCCCC(=O)N(CC)c1ccccc1)c1ccccc1,0,0.32969317,7837 -158971,Cc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.384507,6100 -158972,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)cc2)cc1,0,0.14885242,17833 -158977,CC(C)C(=O)Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1,0,0.16005206,17075 -158986,CCCn1nnnc1NCc1ccc(N(CC)CC)cc1,0,0.30830428,8668 -159011,Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C,0,0.8431198,213 -159014,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,0,0.3077153,8691 -159032,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1,0,0.27993417,9809 -159043,Cc1ccc2c(Cl)c(C)c(N3CCOCC3)nc2n1,0,0.37099877,6495 -159057,Cc1ccc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2871604,9501 -159066,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCNCCO,0,0.11742733,20109 -159068,COc1ccc(C(=O)CC(=O)c2ccc(C)cc2)c(O)c1,0,0.31094885,8551 -159070,Cc1cccc(C)c1C(=NCCN(C)C)c1ccccc1,0,0.40946844,5457 -159082,CC(O)CN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.12448838,19603 -159089,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1,0,0.08136494,22285 -159095,O=C1OC(CCl)CN1Cc1c(Cl)cccc1Cl,0,0.568663,2555 -159128,Fc1ccc(Oc2ccnc(Cl)n2)c(Cl)c1,0,0.5121938,3380 -159139,COc1ccc(OC(=O)COc2cccc(C)c2)cc1,0,0.34179932,7441 -159172,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1,0,0.3057536,8765 -159187,CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)C1CCCCC1,0,0.10169081,21136 -159201,COc1cccc2c(O)c(-c3ccccc3)c(=O)[nH]c12,0,0.6588807,1467 -159213,COc1ccc(C(=O)CC(=O)c2ccc(F)cc2)cc1,0,0.29291448,9256 -159262,CS(=O)(=O)N(CC(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.23814392,12004 -159272,O=[N+]([O-])c1ccc(N/N=C/c2cccs2)nc1,0,0.36128318,6796 -159291,Cc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.25910464,10865 -159310,COc1ccccc1NC(=S)NC1CCCC1,0,0.14041752,18440 -159311,O=C1c2ccccc2C(=O)N1CCn1ccnc1,0,0.2211844,12963 -159315,Cc1cccc2cc3ccccc3nc12,0,0.68325263,1251 -159320,O=[N+]([O-])c1ccc(Oc2ncccn2)cc1,0,0.21671544,13201 -159329,NC(=O)c1cccc(NC(=S)Nc2ccccc2)c1,0,0.22743809,12605 -159333,Oc1ccc(N=Nc2ccc3ccccc3c2)cc1,0,0.7860341,489 -159364,Clc1nccc(NCc2ccccc2)n1,0,0.26592094,10501 -159372,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccc(OC)c1OC,0,0.4214306,5165 -159387,OC(c1ccccc1)C(O)c1ccccc1,0,0.35704997,6945 -159398,COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1,0,0.40540737,5537 -159401,COc1ccc(C(=O)CCc2ccccc2O)c(OC)c1,0,0.41985175,5208 -159415,NS(=O)(=O)c1ccc(SCc2ccccc2)nc1,0,0.23581523,12131 -159417,CC(=O)c1cn(C2OC(CO)C3OC(C)(C)OC32)c(=O)n(C)c1=O,0,0.18336123,15394 -159440,O=C(N/N=C/c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.41744155,5256 -159443,COc1ccc(OC)c(/C=N/n2c(C)nc3ccccc3c2=O)c1,0,0.5685868,2557 -159444,CN1C(=O)c2ccc(Oc3ccccc3)cc2C1=O,0,0.4437259,4681 -159446,Clc1nccc(N2CCN(c3ccccc3Cl)CC2)n1,0,0.3784623,6282 -159459,Cc1cc(C)c(-c2c(O)c3ccccc3n(C)c2=O)c(C)c1,0,0.66207385,1439 -159469,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC,0,0.5603586,2679 -159476,O=C(CCC(=O)c1ccccc1)Nc1ccccc1,0,0.4043253,5564 -159499,O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)NCCc1ccccc1,0,0.11336541,20405 -159500,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCCCCC1,0,0.12024124,19914 -159508,CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.44248077,4708 -159509,COc1ccc(C(=O)NC2CCCCCCC2)cc1OC,0,0.13917008,18512 -159521,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,0,0.2951194,9161 -159531,C/C(=N\NC(=O)C1CC1)c1ccc(C)cc1C,0,0.20746844,13741 -159537,NS(=O)(=O)c1cnccc1Oc1cccc(Cl)c1,0,0.28218687,9709 -159546,Cc1onc(-c2ccccc2)c1C(=O)NC(C)c1ccccc1,0,0.35736728,6934 -159555,C=C(c1ccc(Cl)cc1)[n+]1ccccc1,0,0.4067659,5505 -159557,CC1CN2C(c3ccc(Cl)cc3)=CSC2=N1,0,0.47822818,4001 -159564,CN(c1ccccc1C(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1,0,0.287946,9467 -159588,N#Cc1c(N)c(C(=O)c2ccccc2)n2ccccc12,0,0.49891338,3598 -159597,O=C(O)C(F)=C(c1ccccc1)c1ccccc1,0,0.36477876,6680 -159603,CC(=O)OCCCN(C)CC/C=C1/c2ccccc2CSc2ccccc21,0,0.549885,2802 -159608,COc1ccc(OC)c(C(O)C2CCCCN2)c1,0,0.20952544,13609 -159611,COc1ccccc1-n1cc2ccc([N+](=O)[O-])cc2n1,0,0.39505848,5825 -159622,CC(=O)NC(C)(CC(=O)c1ccccc1)c1ccccc1,0,0.4904123,3748 -159626,O=C(O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1,0,0.34214476,7425 -159652,Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br,0,0.70865756,1037 -159659,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccccc2)cc1,0,0.07818742,22456 -159666,COC(=O)COc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1,0,0.3123711,8485 -159673,CCCn1c(=N)n(CC(=O)c2ccc(OCC(=O)OC)cc2)c2ccccc21,0,0.3881073,6002 -159674,CSc1ccc(/C=C2\NC(=O)NC2=O)cc1,0,0.5520205,2783 -159682,CCc1ccc2cccc3c2c1N=CN3C,0,0.39576873,5799 -159683,COc1ccccc1CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.12661518,19448 -159698,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1Cl,0,0.47874346,3990 -159727,COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.21974742,13054 -159735,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(Cl)c1Cl,0,0.18560681,15247 -159772,Cc1ccccc1C(=O)NCC(=O)c1ccccc1,0,0.27301022,10162 -159777,COc1ccccc1CNc1cncnc1,0,0.14239162,18318 -159781,Cc1csc(C)[n+]1CC(=O)c1ccccc1,0,0.37883517,6263 -159790,CC(CNC(=O)c1ccccc1Cl)NC(=O)c1ccccc1Cl,0,0.21654214,13208 -159793,Cc1ccc(N=Nc2ccc3ccccc3c2O)cc1,0,0.76667416,610 -159797,O=C(NN1CCOCC1)c1cccc(F)c1,0,0.11250103,20457 -159801,Cc1nc2ccsc2c(=O)n1-c1ccccc1Cl,0,0.36059517,6832 -159802,COc1cccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)c1,0,0.7149725,979 -159806,COc1ccc(C=Nc2cccnc2N)cc1,0,0.4263594,5052 -159810,O=C(O)C(O)(c1ccccc1)C(O)c1ccccc1,0,0.34710208,7246 -159811,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1,0,0.25504717,11040 -159813,O=C(CCCOc1ccc(Cl)cc1)NC1CCCCC1,0,0.2562878,10989 -159852,Cc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6346998,1704 -159906,COc1cc(C(=O)NCC(C)(C)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.40087333,5668 -159915,CC(C)(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.1733132,16104 -159917,COc1ccc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.29022247,9366 -159962,Cc1cccc(Nc2nc(C)cc(C)n2)c1,0,0.35765526,6929 -159983,COc1ccc(OCC(O)CNC2CCCC2)cc1,0,0.26349214,10631 -159999,CCc1nc(SCc2ccccc2C)n[nH]1,0,0.23271085,12295 -160008,Cc1cc(C)nc(NC(=O)c2ccc(Br)s2)n1,0,0.43791634,4800 -160036,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1,0,0.36133826,6793 -160058,OCCC1CN(Cc2cc(F)ccc2F)CCN1CCCc1ccccc1,0,0.39130467,5915 -160059,CCCCNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.058216814,23169 -160060,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.21751414,13150 -160065,CC(=O)c1cc(C)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.20439656,13965 -160068,COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1,0,0.54765236,2844 -160072,CN(c1ccccc1C(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1,0,0.29979807,8997 -160094,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1)CC2,0,0.58322287,2382 -160098,CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1,0,0.4055809,5534 -160127,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.17460446,16025 -160149,CC(C)CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1,0,0.18845704,15048 -160150,Cc1cc(C)cc(OCC(=O)Nc2cc(NC(=O)COc3cc(C)cc(C)c3)cc(C(=O)O)c2)c1,0,0.5073672,3459 -160214,COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2,0,0.45185858,4531 -160222,O=C(C1CCCN(Cc2ccccc2F)C1)N1CCCC1,0,0.101034,21182 -160230,C=CCNC(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.1292831,19232 -160232,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)CC(F)(F)F)C1,0,0.20508713,13914 -160249,OC(CNC1CCCC1)COc1ccccc1Br,0,0.30256522,8889 -160256,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1,0,0.2854284,9571 -160274,COC(=O)CCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.16853243,16449 -160277,O=C(Nc1ccc(Cl)cc1F)C1CC1c1ccccc1,0,0.30226618,8902 -160284,CC(C)c1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c(Br)c1,0,0.38903517,5972 -160288,CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1,0,0.721642,926 -160291,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2)C1,0,0.1707709,16317 -160306,Cc1cc(C)nc(NC(=O)c2ccc(Cl)s2)n1,0,0.45521998,4459 -160307,Clc1ccc(Cl)c(OCCCCN2CCNCC2)c1,0,0.30001774,8986 -160317,Cc1ccc(C(C)C)c(OCCCN2CCc3ccccc3C2)c1,0,0.61552376,1911 -160327,Cc1cc(C)c(OCCNCc2ccccc2)c(C)c1,0,0.54907453,2816 -160332,O=C(Nc1ccccn1)c1ccc(Br)s1,0,0.28816614,9457 -160347,Brc1cccc(OCCN2CCOCC2)c1,0,0.23257293,12303 -160353,COc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1C,0,0.3294441,7845 -160355,COc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1,0,0.62524307,1805 -160366,CCCC(=O)N1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.09512649,21566 -160376,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(F)cc3OC)CC2)c1,0,0.24754088,11468 -160383,Cc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cs1,0,0.23425908,12210 -160387,CCOC(=O)CCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.16149583,16961 -160388,COc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1OC,0,0.38624188,6060 -160392,COc1ccc(-c2cc(-c3ccccc3)nc(NN)n2)cc1OC,0,0.81113964,356 -160393,CCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.4399968,4755 -160395,O=C(CCC1CCN(Cc2ccc(C#CCCO)cc2)CC1)NC1CC1,0,0.22263005,12878 -160404,O=C(NCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.19964984,14262 -160414,OCC1(CCc2ccccc2)CCCN(C/C=C/c2ccccc2)C1,0,0.30948123,8618 -160421,Cc1cc(C)nc(Nc2cccc(Cl)c2)n1,0,0.3485658,7207 -160430,COc1cc(N2Cc3ccccc3C2)ccc1C=O,0,0.62768096,1770 -160436,COc1ccccc1CN1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.34198365,7433 -160439,C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCC=C,0,0.24773353,11456 -160455,Cc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1,0,0.8277347,280 -160457,O=C(C1CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.11958926,19958 -160465,Cc1ccc(Cl)c(OCCN2CCc3ccccc3C2)c1,0,0.525889,3181 -160499,O=C(NCc1cc2ccccc2[nH]1)c1ccccc1F,0,0.25392985,11106 -160504,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,0,0.06798464,22885 -160508,CN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12,0,0.41687936,5268 -160512,COc1cc(OC)c(C2=NOC(C(=O)NCc3cccnc3)C2)cc1Cl,0,0.57680094,2457 -160518,CN(C)C(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.22063105,12993 -160532,COc1cc(NC(=O)c2ccccc2)ccc1NC(=O)Cc1ccccc1,0,0.22582155,12701 -160535,Cc1cnc(NC(=O)CCc2ccccc2)s1,1,0.27349192,10135 -160560,COc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c(OC)c1,0,0.39365718,5849 -160566,CC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S,0,0.5428946,2917 -160582,CSc1ccccc1C(=O)NCCSc1ccc(C)cc1,0,0.3185349,8239 -160613,O=C(CCC(F)(F)F)N1CCCC(CO)(CCc2ccccc2)C1,1,0.16145511,16966 -160633,CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1,0,0.30883548,8645 -160646,CC(C)N1CCN(CCCc2ccccc2)CC1CCO,0,0.2844535,9603 -160647,COc1cccc(OCC(O)CNC(=O)c2oc3ccc(C)cc3c2C)c1,0,0.44793978,4601 -160649,C#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.4390121,4780 -160654,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCO)cc3o2)cc1,0,0.39005017,5944 -160655,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)N(C)C)C1,0,0.123164445,19708 -160675,COc1ccc(C(=O)NCCCSC)cc1OC1CCN(C(C)C)CC1,0,0.1027825,21071 -160677,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.6400914,1638 -160685,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1ccc(F)cc1,0,0.1248401,19578 -160692,O=C(CCCOc1ccc(Cl)cc1)NCCc1ccccc1,0,0.27142745,10239 -160725,COCCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.095740415,21539 -160729,COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(C)=O)C2)CC1,0,0.08984049,21862 -160737,CC(NCc1ccc(OCC(N)=O)cc1)C12CC3CC(CC(C3)C1)C2,0,0.35599434,6973 -160740,COc1ccccc1OCc1ccc(C(=O)c2ccccc2)cc1,0,0.5163749,3317 -160745,COc1ccc(N2CCN(C3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1,0,0.3562247,6968 -160759,COc1ccc(O)c(CN2CCCC(N3CCN(c4ccccc4OC)CC3)C2)c1,0,0.34936684,7174 -160762,Cc1ccc2oc(C(=O)N(C)CCC(O)c3ccccc3)c(C)c2c1,0,0.5471922,2853 -160763,C=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.1565476,17323 -160769,Cc1cccc(C)c1OCC(=O)N1CCc2ccccc2C1,0,0.22743532,12606 -160774,CSCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.17537153,15960 -160778,CSc1ccc(CN2CCCC(N3CCN(c4ccccc4)CC3)C2)cc1,0,0.38481498,6092 -160779,COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.118711814,20020 -160784,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1,0,0.6164616,1900 -160795,CCOc1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC,0,0.6228105,1832 -160799,CCOc1ccc(Br)cc1C(=S)N1CCCC1,0,0.24368122,11681 -160807,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26368544,10616 -160819,O=C(CCC1CCN(Cc2ccccc2Cl)CC1)NC1CC1,0,0.22638844,12667 -160835,COc1ccc(F)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.3856864,6073 -160848,CSCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.10348398,21039 -160863,CCOC(=O)CNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.17099494,16301 -160914,COc1ccc(CCNC(=O)CCCOc2ccc(Cl)cc2)cc1OC,0,0.23795213,12018 -160921,COc1ccccc1CCC(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.20300715,14062 -160958,Cc1ccccc1C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.3101983,8581 -160975,CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.38764915,6017 -160976,COc1ccc(CCN2CCCC(CN(C)Cc3cc(OC)ccc3OC)C2)cc1,1,0.44666424,4629 -160986,COc1cccc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)c1OC,0,0.48332724,3890 -160995,CCOC(=O)CCNC(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.09225168,21734 -161000,CCOC(=O)CCNC(=O)N1CCCC(Cc2ccccc2)(C(=O)OCC)C1,0,0.12348793,19676 -161028,CSCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.19039194,14914 -161049,CCOC(=O)CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.10509166,20938 -161096,Cc1ccc(C23CC4CC(CC(C(=O)NC(C(=O)O)C(C)C)(C4)C2)C3)cc1,0,0.16640948,16612 -161108,CC(C)N(C)Cc1nnnn1CC(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.15186669,17628 -161111,CCCNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.13954203,18494 -161116,CC(C)Oc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1CO,0,0.43763277,4810 -161119,COc1ccc(CCNC(=O)Cc2ccc(C)cc2)cc1OC,0,0.17337488,16099 -161124,O=C(CCC(F)(F)F)N1CCC(CO)(CCc2ccccc2)CC1,0,0.16453856,16731 -161130,CSCCCN1CCCC(CO)(Cc2ccc(F)cc2)C1,0,0.17976646,15652 -161131,OCCOc1ccc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1,0,0.4341536,4880 -161132,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(F)cc3F)C2)cc1,0,0.23900698,11949 -161133,CN(C)C(=O)CCC(=O)N(C)CC1CCCN(CCc2ccc(F)cc2)C1,0,0.15434994,17475 -161157,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CSC)C2)cc1,0,0.12026518,19912 -161162,Cc1ccc(OCCNC(=O)c2ccccc2O)cc1,0,0.37200397,6461 -161183,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.26338243,10634 -161195,CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)c1,0,0.4074272,5494 -161197,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.09407547,21628 -161209,Cc1ccc(OCCCCN2CCc3ccccc3C2)c(C)c1,0,0.54263264,2923 -161212,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.3547045,7005 -161221,CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)N(C)C1=S,0,0.6467188,1578 -161229,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.34550583,7304 -161244,Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)Cc1ccccc1,0,0.2620954,10710 -161276,CCN1CCC(NCCc2ccc(F)cc2)CC1,1,0.24329384,11705 -161311,CCCN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1,0,0.44109082,4734 -161315,N/C(=N\OC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1,0,0.24525547,11604 -161329,COc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br,1,0.3693673,6537 -161333,COc1ccccc1N1CCN(/N=C\c2cccnc2)CC1,0,0.22768357,12590 -161351,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-],0,0.14643683,18012 -161352,CC1CC(C)CN(CC(O)COCc2ccccc2)C1,0,0.22042592,13001 -161366,O=C(NCCCCc1ccccc1)c1ccc(Br)cc1,0,0.23838918,11988 -161372,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C)(C4)C2)C3)cc1,0,0.2330287,12271 -161380,CCNCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.6316031,1734 -161401,Cc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-],0,0.3125871,8477 -161424,COC(=O)c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1,0,0.18782824,15086 -161428,Cc1ccccc1OCC(=O)N1CCCCCCC1,0,0.12422023,19623 -161439,Cc1ccc(SCC(=O)N/N=C/c2ccco2)cc1,0,0.17323259,16112 -161470,O=C(/C=C/c1ccc(Cl)cc1)N1CCOCC1,0,0.42649937,5050 -161475,COc1ccc(CN2CCCCCC2)cc1Br,0,0.31195393,8502 -161493,Cc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.24255474,11749 -161498,O=[N+]([O-])c1cc2c(cc1CN1CCN(CCOCCO)CC1)OCO2,0,0.27547902,10021 -161516,CC(=O)N/N=C(/c1ccccc1)C(O)c1ccccc1,0,0.36197218,6764 -161518,O=C(Oc1cccc(OC(=O)c2ccco2)c1)c1ccco1,0,0.34766054,7235 -161524,CCN1C(=O)CSC1=Nc1ccccc1Cl,0,0.2734679,10138 -161529,O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1,0,0.7161651,971 -161541,COc1ccccc1OCCOCCN1CCCC1,0,0.18964271,14970 -161547,Cc1cccc(OCCn2ccnc2)c1,0,0.2263572,12668 -161554,Cc1ccc(C)c(OCCN2CCOCC2)c1,0,0.22353174,12822 -161555,Cc1cc(C)c(C)c(OCCN2CCOCC2)c1,0,0.24888591,11390 -161560,CN(Cc1ccccc1)C(=O)c1ccc(COc2ccccc2)cc1,0,0.48867312,3782 -161578,CCCN1CCC(NC(=O)Cc2cccc(C)c2)CC1,0,0.15582061,17372 -161594,O=C(NCCN1CCCCC1)Nc1cccc(C(F)(F)F)c1,0,0.17372116,16078 -161600,Cc1cc(C)cc(OCCN2CCOCC2)c1,0,0.21144167,13493 -161604,Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1,0,0.22154017,12942 -161611,CN(Cc1ccccc1)Cc1c(O)ccc2ccccc12,0,0.6991089,1111 -161651,Cc1ccc(C(=O)C=CNNC(=O)c2ccccc2)cc1,0,0.59117305,2262 -161655,CCc1ccc(C(=O)C[n+]2cccc3cc(OC)ccc32)cc1,0,0.44759315,4612 -161660,O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.6266792,1782 -161661,CCc1cc(C)cc(OCCOc2ccccc2/C=N/NC(C)=O)c1,0,0.56071466,2671 -161671,C=CCn1c(O)c(C=Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.4719428,4098 -161672,O=C(CCCc1ccccc1)Nc1ccccc1C(F)(F)F,0,0.2609534,10773 -161673,COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.24870828,11406 -161682,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.32755595,7906 -161683,CCCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.8793294,101 -161693,COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.08330217,22198 -161694,COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O,0,0.43085364,4956 -161709,COc1cc(CN2CCCCCC2)cc(Br)c1O,0,0.38881648,5981 -161726,C=CCOc1ccccc1CN1CCCCCC1,0,0.22820188,12562 -161729,CC(C)c1ccc(OCC(O)CN2CCCC2)cc1,0,0.3158998,8348 -161744,CCN1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.3345928,7684 -161759,Fc1cccc(CN2CCSCC2)c1,0,0.19762109,14394 -161764,CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.28776217,9478 -161789,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.3364264,7629 -161794,Cc1ccc(OCC(=O)Oc2cccc(C)c2C)cc1,0,0.39170521,5900 -161815,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cccc(Br)c1,0,0.19143932,14836 -161822,O=C(c1ccco1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.20687096,13780 -161832,O=C(CN1CCCC1)Nc1c(Cl)cccc1Cl,0,0.18286227,15415 -161844,c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.2412366,11821 -161850,CCCN(CCO)C1CCN(CCc2ccccc2)CC1,0,0.25745,10937 -161851,Cc1cccc(Cl)c1OCCN1CCCC1,0,0.35816872,6911 -161863,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1,0,0.37741995,6313 -161874,CN(CCc1ccccn1)Cc1ccc(Cl)c(Cl)c1,0,0.3266022,7941 -161889,CCOC(=O)/C(C(=Nc1ccccc1)Nc1ccccc1)=C(\C)O,0,0.32854778,7873 -161908,COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(C)=O,0,0.1741072,16051 -161911,Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2)n1,0,0.610527,1975 -161918,COc1ccccc1NC(=O)c1cc[n+]([O-])cc1,0,0.17531313,15968 -161954,OC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.34890747,7194 -161959,COc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.22167088,12936 -161970,CCOc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.44910616,4573 -162009,Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12,0,0.26951873,10321 -162017,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,0,0.59463495,2212 -162019,Cc1ccccc1C1C(=O)c2ccccc2C1=O,0,0.5071943,3460 -162054,CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.18455657,15326 -162061,Cc1cccc(OCCCN2CCOCC2)c1C,0,0.19231279,14773 -162071,CCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0,0.32741797,7912 -162087,FC(F)(F)c1cccc(CN2CCSCC2)c1,0,0.24053036,11874 -162090,CN(C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.533188,3065 -162094,CCOc1ccccc1N1CCN(CC(=O)NC(C)c2ccccc2)CC1,0,0.31318605,8456 -162105,COc1ccc(CCNC(=O)C2C3CCC(C3)C2C(=O)O)cc1OC,0,0.099940896,21265 -162131,Cc1ccccc1CC(=O)NC1CCCCCC1,0,0.17508264,15986 -162140,O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,0,0.35177517,7107 -162144,Brc1ccc(OCCN2CCOCC2)cc1,0,0.24760064,11465 -162145,O=C(NCc1ccc(Cl)cc1)c1ccncc1,0,0.13243808,18985 -162163,COc1ccccc1CC(=O)Nc1ncc(C)s1,0,0.24712563,11494 -162172,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccc2)CC1,0,0.2435091,11694 -162173,O=C(NCCN1CCCCC1)Nc1ccccc1Cl,0,0.16534607,16682 -162185,CC(C)(C)c1cc(NS(=O)(=O)c2cccs2)no1,0,0.25668156,10973 -162189,CCc1ccc(C(C)NC(=O)c2ccncc2)cc1,0,0.23295203,12275 -162204,O=C(O)C1CCCCC1C(=O)NC1C2CC3CC(C2)CC1C3,0,0.2560532,11003 -162208,O=C(NCCN1CCCCC1)Nc1ccc(Br)cc1,0,0.1840478,15355 -162210,CC1=C(C)CC(C(=O)NCCc2ccc(F)cc2)C(C(=O)O)C1,0,0.14976102,17790 -162213,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN2CCCC2C1,0,0.21127832,13507 -162214,Cc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1,0,0.20624511,13829 -162228,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(OC(F)F)cc1,0,0.15094003,17699 -162250,CN1CCCN(C(=O)c2c(F)cccc2Cl)CC1,0,0.15326826,17546 -162263,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,0,0.5957946,2194 -162271,Cc1csc(NC(=O)c2ccc[nH]c2=O)n1,0,0.20273985,14079 -162287,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1C,0,0.4495867,4566 -162289,COc1ccc(CC(=O)N/N=C(\C)c2ccc(Br)s2)cc1,0,0.3779533,6303 -162291,Cc1ccccc1S(=O)(=O)NCC1CCCO1,0,0.13809963,18598 -162305,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)cc1,0,0.28357843,9641 -162321,CCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1,0,0.41378394,5339 -162333,COc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.3785274,6278 -162344,Cc1ccc(/C=N/n2nnnc2N)cc1,0,0.2022041,14105 -162360,COc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1,0,0.10146422,21156 -162377,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3)n2)c1,0,0.68610734,1220 -162384,COc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)cc1OC,0,0.8017258,409 -162395,COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3cc(OC)cc(OC)c3)n2)c1,0,0.7507164,713 -162400,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1,0,0.7042126,1078 -162404,Cc1cc(C)c2c(ccc3cccc[n+]32)c1,0,0.5127679,3367 -162408,O=C(O)c1cccc(C(=O)c2cccc3ccccc23)c1,0,0.31170362,8510 -162414,C/C(=N\NC(=O)c1ccc(O)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.55727684,2721 -162420,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.09838032,21375 -162443,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1,1,0.40269977,5617 -162447,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c(OC)c1,0,0.25412968,11089 -162448,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1F,0,0.38641027,6053 -162459,CCOc1ccc(/C=C/c2nc(C#N)c(NCCCOC)o2)cc1,1,0.9177377,34 -162461,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC(N2CCOCC2)C1,0,0.2294106,12502 -162480,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)cc2)n1,1,0.67711157,1303 -162510,Cc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1C,0,0.20332702,14039 -162522,CC1CN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)O1,0,0.36643836,6628 -162534,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N/N=C/c2cc(OC)ccc2OC)c1,0,0.73488414,813 -162565,Cc1cc(C)c(C)c(S(=O)(=O)N2CCSCC2)c1C,0,0.29552624,9148 -162582,CC(C)CC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.20169733,14135 -162586,CC(C)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.47042423,4138 -162587,Cc1nc(SCc2ccc(C#N)cc2)n[nH]1,0,0.15378414,17512 -162589,Cc1ccc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc1C,0,0.71771276,955 -162600,COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccccc32)c1,1,0.33681598,7616 -162613,C=CCN(CC=C)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.25147805,11242 -162636,O=C(NCC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.16808195,16489 -162639,CC(=O)c1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.28500885,9586 -162644,COc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2,0,0.49489003,3668 -162658,Cc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.38903293,5973 -162669,COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.12101837,19868 -162683,CCOc1ccc(CNC2CCCCCCC2)cc1OC,0,0.27176008,10226 -162712,CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.63059115,1741 -162714,CCc1ccc(C(C)NC(=O)C2CCCO2)cc1,0,0.25559166,11022 -162727,CC1CCN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)CC1,0,0.062195938,23058 -162751,CC1(C(=O)NCCOc2ccccc2Cl)CC1(Cl)Cl,0,0.20245598,14089 -162769,O=C(NCCO)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.42002374,5201 -162770,COc1ccc(Cc2nc3ccc(C(=O)NC(C)C)cc3o2)cc1,0,0.3476964,7231 -162783,CC(C)(C)CN1CCN(Cc2cccnc2)CC1CCO,0,0.1512777,17673 -162786,Cc1nnc(NC(=O)CN2CC(C)OC(C)C2)s1,0,0.05961353,23131 -162800,CC12CC3CC(C)(C1)CC(C(=O)N1CCCC1)(C3)C2,0,0.108861424,20711 -162807,CC12CC3CC(C)(C1)CC(C(O)CN1CCOCC1)(C3)C2,0,0.10212407,21110 -162821,COc1cccc(CC2(CO)CCN(S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1,0,0.33618015,7636 -162861,COc1ccc2c(c1OC)C(=O)N(c1ccc(NC(C)=O)cc1)C2,0,0.23624648,12109 -162874,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1C,0,0.18864912,15038 -162887,O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12,0,0.36091214,6815 -162892,N#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1,0,0.274416,10082 -162895,COc1cc(OC)cc(C(=O)NCC2CCCN(Cc3ccc(SC)cc3)C2)c1,0,0.33556125,7655 -162907,O=C(OCc1ccccc1)N1CCc2ccccc21,0,0.29455623,9184 -162916,O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.2992808,9022 -162917,Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.080006786,22356 -162933,Cn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O,0,0.57176685,2520 -162947,CC(=O)Nc1ccc(OCc2ccc3c(c2)OCO3)cc1,0,0.27355018,10127 -162957,Cc1cc(N2CCN(C(=O)Nc3ccccc3C#N)CC2)c2ccccc2n1,0,0.5916681,2257 -162966,COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.1436797,18217 -162969,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCSC)C2)cc1,0,0.10074953,21208 -162970,CCOC(=O)Cn1nc(NC(=O)c2cc(OC)cc(OC)c2)cc1C,1,0.24898085,11384 -162986,O=C(NCc1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.24317533,11712 -163006,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)cn1,0,0.15279351,17574 -163013,C=CCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.301571,8927 -163033,CCc1cccc(C)c1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.1387602,18541 -163063,COc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)cc1OC,0,0.43086413,4954 -163069,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(=O)OCC)CC2)cc1,0,0.091887385,21754 -163080,Cc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1,0,0.271331,10245 -163085,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.16324207,16816 -163118,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CSC)C1,0,0.10495032,20948 -163119,Cc1ccc(O)c(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.72673845,887 -163126,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc12,0,0.34966853,7168 -163127,COC(=O)CCCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.19729371,14415 -163134,Cc1[nH]c2nc3ccccc3n2c(=O)c1CCC(C)C,0,0.32194063,8110 -163151,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.7646232,631 -163156,CC(C)C(C)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc2ccccc2n1,0,0.29329497,9241 -163176,Cc1csc(NC(C)c2nc3cc(Cl)c(Cl)cc3n2CCCO)n1,0,0.61878234,1875 -163193,COC(=O)c1ccc(CN2CCc3ccccc32)cc1,0,0.40387866,5577 -163212,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.5866741,2333 -163213,COc1ccc2c(c1OC)C(=O)N(c1nc(SC)n[nH]1)C2=O,0,0.40382367,5578 -163219,CCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1OC,0,0.11868226,20023 -163246,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1,0,0.1282087,19316 -163250,Cc1cc(=O)[nH]c(N2CCN(c3ccc(Cl)cc3)CC2)n1,0,0.3144049,8415 -163269,COCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.39532265,5815 -163273,CCCCS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.061989445,23069 -163313,COc1ccccc1C(=O)N/N=C/C(C)=C/c1ccccc1,0,0.69476944,1142 -163316,Cc1cc(C)cc(C(=O)NCCCN2CCOCC2)c1,0,0.14598186,18057 -163336,Cc1c(Cl)cccc1NC(=S)NC1CCCC1,0,0.15924689,17140 -163349,COc1ccccc1C(=O)Nc1cccc2c1CCCC2,0,0.40916374,5463 -163365,CC(C)N1CC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1=O,0,0.22933327,12506 -163373,COc1ccc2ccccc2c1CNCc1ccc(C)cc1,0,0.7554492,683 -163379,Cc1ccc(C(=O)Nn2cnnc2)c(Cl)c1,0,0.13189308,19028 -163406,O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(F)cc1,0,0.4029856,5599 -163413,Cc1ccsc1/C=N/NC(=O)C(O)c1ccccc1,0,0.26673514,10463 -163415,S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.22255367,12888 -163435,COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1OC,0,0.3056687,8771 -163448,COC(=O)c1[nH]c2ccccc2c1CN1CCOCC1,0,0.26428896,10589 -163463,CCC1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCO2,0,0.45919243,4384 -163464,CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)N1,0,0.28559446,9562 -163467,Cc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.22702843,12623 -163494,COc1ccc(NC(=S)NCc2ccccc2Cl)c(OC)c1,0,0.36986926,6526 -163496,COc1cc(CN2CCCCCC2)cc(OC)c1OC,0,0.2943007,9198 -163513,COc1ccc(NC(=S)NCc2ccc(F)cc2)c(OC)c1,0,0.42107376,5176 -163514,Cc1ccc(/C(N)=N/OC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2774886,9916 -163524,O=C(c1ccccc1)N1CCN(c2ncccn2)CC1,0,0.16053179,17043 -163532,Cc1cc(Cl)ccc1NC(=S)NCCc1ccc(Cl)cc1,0,0.5313014,3101 -163538,COc1ccccc1NC(=S)NCc1ccccc1,0,0.2995089,9009 -163549,CC(CCc1ccccc1)NCc1cccc2ccccc12,0,0.5106172,3410 -163571,O=C(/C=C/c1ccccc1Cl)Nc1cccnc1,0,0.457237,4422 -163572,Cc1cc(C(=O)NC(C)CCc2ccccc2)ccc1[N+](=O)[O-],0,0.22481224,12751 -163587,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.36352724,6711 -163593,CC(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.17704384,15847 -163594,CC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.37027067,6520 -163598,Cc1ccc(NC(=S)NC2CCCC2)c(C)c1,0,0.15540393,17398 -163624,Cc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(C)c1,0,0.45532316,4457 -163629,COc1cccc(CNC(=S)Nc2cccc(Cl)c2C)c1,0,0.31087452,8554 -163656,O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O,1,0.43429196,4875 -163668,CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.61037934,1976 -163671,O=C(c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1,0,0.14459154,18165 -163688,Cn1c(SCc2cccc(Br)c2)nc2c1c(=O)[nH]c(=O)n2C,0,0.28792366,9470 -163690,COc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.13706045,18677 -163719,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccnc2)c1,0,0.24475381,11622 -163725,Cc1sc(N)nc1-c1ccc(Oc2ccccc2)cc1,0,0.6253305,1804 -163732,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)s1,0,0.26505256,10553 -163755,COc1cc(/C=C/C(=O)NC2CCCCC2)cc(OC)c1OC,0,0.3650786,6669 -163762,CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.22641158,12665 -163795,Clc1ccc(-c2cn3ccccc3n2)cc1,0,0.46520758,4251 -163797,COC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.19623613,14495 -163800,CC(CN1CCOCC1)OC(=O)c1ccccc1Cl,0,0.17433971,16039 -163803,CC(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1,0,0.325573,7977 -163810,CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.2339171,12225 -163825,COc1cc(OC)cc(C(=O)NC(C)CCc2ccccc2)c1,0,0.2637596,10612 -163829,CC(C)c1nnc(NC(=O)CCC2CCCCC2)s1,0,0.16348608,16796 -163878,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C(=O)c1ccccc1C(=O)O)CC2,0,0.43814433,4796 -163879,Cn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O,0,0.87130535,126 -163884,Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1,0,0.54944587,2808 -163885,O=C(Cc1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.09690481,21466 -163892,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F,0,0.15255821,17587 -163894,CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1,0,0.23794052,12021 -163902,CC(CCc1ccccc1)NC(=O)CC(C)c1ccccc1,0,0.278544,9877 -163905,CCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.18284656,15418 -163918,CO/N=C(\c1ccccc1)c1cccnc1,0,0.24988157,11327 -163933,COc1ccccc1N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.3343027,7692 -163945,Fc1ccccc1-c1nnc2ccc3ccccc3n12,0,0.45971757,4377 -163959,Cc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1,0,0.27349293,10134 -163963,CCOc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.26912332,10341 -163969,CCOC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.08033756,22340 -163972,CCOc1ccc(C2(C)NC(=O)N(CCN(C)C)C2=O)cc1,0,0.17142256,16272 -164005,CCC(=O)N1CCN(c2nc(CC)nc3sc4c(c23)CCCC4)CC1,0,0.53287596,3071 -164023,CC(=O)Nc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.73700106,799 -164027,Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1,0,0.17025073,16350 -164045,O=C(Cc1ccc(Cl)cc1)NC1CCCCCC1,0,0.23053525,12440 -164055,Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2Cc1ccccc1Cl,0,0.27323464,10149 -164064,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCO,0,0.2698776,10309 -164067,CCOc1ccc(C(=O)OC2CCCN(C)C2)cc1,0,0.26372662,10615 -164069,Cc1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.2712594,10247 -164086,O=[N+]([O-])c1cccc(-c2cc3ccccc3[nH]2)c1,0,0.54174995,2934 -164088,CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1,0,0.3788937,6261 -164091,COc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1,0,0.15771013,17234 -164114,CSc1cccc(N=C2C(=O)Nc3ccccc32)c1,0,0.6529618,1522 -164117,O=C1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccccc1,0,0.3329939,7727 -164176,CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1,0,0.33487594,7676 -164181,CCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2468495,11513 -164182,CCOCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10614513,20872 -164185,Cc1ccc(NC(=O)CC(C)CC(=O)NCc2ccccc2)cc1Cl,0,0.18857898,15043 -164208,O=C(NCCc1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.30825216,8672 -164213,COc1cccc(NC(=O)c2ccccc2Br)c1,0,0.34167808,7446 -164227,COc1ccccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.5124171,3376 -164234,CC(=O)c1ccc(OC(=O)CCc2ccccc2)cc1,0,0.24357782,11689 -164242,CCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.27507254,10046 -164249,Cc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.17734776,15820 -164261,COc1cc(NC(=O)CSCc2ccc(Cl)cc2)c(C(=O)O)cc1OC,0,0.18607579,15218 -164284,Cc1ccc(S(=O)(=O)NCc2cccnc2)c(C)c1,0,0.2285359,12547 -164287,CC1(C)CC(=O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,0,0.21652071,13211 -164292,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1,0,0.2915939,9318 -164299,C=CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.22257803,12884 -164306,COc1ccc(OC)c(NC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.12209352,19783 -164317,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1Cl,0,0.3773618,6316 -164324,Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1,0,0.22782226,12581 -164326,O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccn2)c1,0,0.1277086,19358 -164331,FC(F)(F)c1ccc(CN2CCN(Cc3ccco3)CC2)cc1,0,0.33817086,7571 -164348,CSc1ccc(C(=S)N2CCCC2)cc1,0,0.27859008,9875 -164349,O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.21289107,13404 -164381,COc1cccc(C(=O)Nc2nc3ccccc3s2)c1,0,0.535246,3034 -164383,O=C(CCc1ccccc1)NCCc1ccc(F)cc1,0,0.19447863,14626 -164391,Cc1ccc[n+](CC(=O)Nc2cccc(Cl)c2)c1,0,0.23412837,12216 -164392,O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(C(F)(F)F)c1,0,0.2407888,11847 -164393,Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3,0,0.59169376,2256 -164413,CC(CCc1ccccc1)NC(=O)c1ccccc1F,0,0.19885777,14328 -164429,CCN1C(=O)c2cccc3c(Cl)ccc1c23,0,0.5852911,2349 -164443,CCOC(=O)CN1C(=O)CC(c2ccccc2)C1=O,0,0.12209387,19782 -164450,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.24984792,11330 -164458,Cc1cc(Nc2ccc(C)c(C)c2)c2ccccc2n1,0,0.8268887,286 -164459,COC(=O)C1C(=O)C(C(=O)c2ccccc2)C(=O)CC1(C)C,0,0.06881431,22846 -164475,CN(C)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.2614976,10740 -164485,CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(C)(=O)=O)cc1,0,0.14326964,18251 -164512,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC,0,0.19123869,14850 -164515,COc1ccccc1CNC(=O)CCc1ccccc1,0,0.22505876,12740 -164535,N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1,0,0.725679,897 -164542,O=C(Cc1ccc(Br)cc1)NCCc1ccc(F)cc1,0,0.29856473,9035 -164548,O=C(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.4493654,4567 -164550,C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC,0,0.64231515,1615 -164551,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccco1,0,0.39760828,5745 -164562,O=C(CCc1ccccc1)N1CCCC1,0,0.13150659,19058 -164568,CC(C)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.14642945,18013 -164576,C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.43732834,4818 -164597,Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1,0,0.59036016,2275 -164616,CC(O)c1cccc(N=Cc2ccc3ccccc3c2O)c1,0,0.80197453,406 -164636,COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC,0,0.16020815,17066 -164642,O=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1,0,0.34113845,7461 -164645,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1,0,0.43930706,4773 -164663,Cn1c(=O)cc(Nc2ccccc2)[nH]c1=O,0,0.19048737,14906 -164671,CSc1ccccc1C(=O)Nc1ncn[nH]1,0,0.16665795,16588 -164692,c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1,0,0.616755,1894 -164697,O=C(O)c1cc(NC(=O)c2ccc(Br)cc2)cc(NC(=O)c2ccc(Br)cc2)c1,0,0.6028275,2103 -164705,Cc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.16706504,16561 -164716,Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.32637677,7953 -164728,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.265186,10543 -164749,Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.3341588,7695 -164755,Cc1ccccc1C(=O)NC1CCCCCCC1,0,0.22413348,12794 -164766,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1,0,0.64807844,1565 -164774,N#C/C(=C(/O)c1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1,0,0.8106638,360 -164800,COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.5973698,2173 -164801,Cc1cc(C)nc(OC(C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.69233423,1159 -164810,CC1(C)CC(=O)C(C(O)c2ccccc2)C(C)(C)N1,0,0.16185366,16922 -164811,Cc1ccc(NC(=S)NCC(O)c2ccccc2)c(C)c1,0,0.29435048,9196 -164819,COc1ccc(/C=C/C(=O)OC(C)CN2CCCCC2)cc1,0,0.4755242,4045 -164822,COc1ccc(C(=O)NCC(O)CN2CCOCC2)cc1[N+](=O)[O-],0,0.113354124,20406 -164835,c1ccc(COc2cccc(CN3CCCCC3)c2)cc1,0,0.45312467,4500 -164847,COc1ccc(C)cc1Nc1nc(N)c2ccccc2n1,0,0.6984676,1113 -164850,COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C,0,0.8166192,332 -164856,Cc1ccnc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.35793042,6922 -164859,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S,0,0.83911127,229 -164864,Cc1cc(C(=O)Nn2cnnc2)ccc1[N+](=O)[O-],0,0.11752032,20104 -164871,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.2610849,10766 -164879,COc1ccc(CN(C)C2CCN(C)CC2)cc1OC,0,0.19232613,14771 -164898,CNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2,0,0.636564,1682 -164948,CCOc1ccc(C(=O)NCCCCNC(=O)c2ccc(OCC)cc2)cc1,0,0.28153518,9733 -164994,CCCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.5044098,3507 -165007,CCOc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1,0,0.42676127,5041 -165025,CCOC(=O)N1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.11558933,20238 -165026,CCOc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.5876739,2316 -165041,CC(=O)c1cn(CCOc2ccc(F)cc2)c2ccccc12,0,0.40312427,5593 -165058,O=C(NCc1ccco1)c1cccc(Br)c1,0,0.21219394,13451 -165061,CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.43569744,4854 -165062,CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3149945,8393 -165068,COc1cc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.35039836,7147 -165074,O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccccc2F)s1,0,0.40929374,5461 -165080,Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c(C)c1,0,0.31640857,8325 -165089,O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1,0,0.36580962,6651 -165099,CC(C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.18083073,15567 -165104,CC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,0,0.16852565,16451 -165124,CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(F)cc2)NC(=O)N1,0,0.19880679,14336 -165135,NC1=NC(=O)C(Cc2ccc(F)cc2)S1,0,0.26734537,10424 -165143,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1,0,0.42585412,5065 -165159,CN(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O,0,0.35374218,7040 -165163,Cn1c(/C(C#N)=C(\O)c2cccc(F)c2)nc2ccccc21,0,0.53607,3015 -165170,COc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)cc1,0,0.52455,3204 -165176,COc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2nc1-c1ccccc1,0,0.66610974,1401 -165188,COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O,0,0.71396357,984 -165204,Cc1cc(C)n(S(=O)(=O)c2ccc(F)cc2)n1,0,0.20750457,13738 -165214,COc1ccc(Cl)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.37928924,6249 -165221,Cc1ccc(NCc2nc3ccccc3n2C)cc1C,0,0.5594887,2692 -165228,CC(=O)Nc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.19993529,14247 -165244,CCCOc1ccc(NC(=O)c2cc3cc(C)ccc3[nH]2)cc1,0,0.6279987,1766 -165255,C=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.45919463,4383 -165257,O=C(O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.07676029,22523 -165265,COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1cccc(F)c1,0,0.43972778,4764 -165291,NCCC(=O)N1c2ccccc2Sc2ccccc21,0,0.45421156,4477 -165307,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3F)C2)cc1,0,0.21866918,13099 -165316,O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1F,0,0.48641682,3829 -165346,NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.1848879,15298 -165358,O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1,0,0.117767364,20084 -165371,Cn1c(COc2ccccc2)nc2ccccc21,0,0.38478038,6094 -165375,COc1cccc2c(N/N=C/c3ccc(O)c(O)c3)cc(C)nc12,0,0.7531299,703 -165381,CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12,1,0.6590276,1465 -165386,O=C(Nc1ccc(F)cc1F)c1cc2ccccc2oc1=O,0,0.44879,4580 -165387,Clc1nc(-c2ccccc2)c2ccccc2n1,0,0.6750608,1321 -165393,CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.42960608,4978 -165402,Cc1cnc(NC(=O)CN2CCCCC2)s1,0,0.23737139,12049 -165428,N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1,0,0.6857187,1222 -165433,C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2301893,12465 -165449,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.13607429,18743 -165456,CC1CCCC(C)N1C(=O)CSc1nccc(=O)[nH]1,0,0.108752914,20718 -165467,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1OC,0,0.36581758,6650 -165495,CCCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC,0,0.5555327,2739 -165497,CC(=O)n1c2ccccc2c2nc3ccccc3nc21,0,0.8299635,270 -165514,Nc1cccc(Nc2ncnc3ccccc23)c1,0,0.48220372,3916 -165526,COc1cc(CN2CCNCC2)cc(OC)c1OC,0,0.23007116,12471 -165532,C=CCNC(=S)N/N=C/c1ccccc1OCCOc1ccccc1,0,0.4299654,4971 -165538,COc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O,0,0.42348894,5116 -165539,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,0,0.11065539,20579 -165553,CCN(CC)S(=O)(=O)c1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.4760154,4038 -165569,C/C(=C\C(=O)c1ccc(Br)cc1)NNC(=O)c1ccc(O)cc1,0,0.45405048,4481 -165575,Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1,0,0.585619,2345 -165585,Cc1cc(N/N=C/c2ccc(O)cc2O)c2ccccc2n1,0,0.8661066,142 -165592,COc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.20963407,13603 -165596,NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1,0,0.13317193,18933 -165612,COc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.5647889,2624 -165619,COc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O,0,0.6678055,1383 -165627,Cc1cccc(C)c1NC(=O)c1cnccn1,0,0.14178124,18353 -165632,Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.21652094,13210 -165637,COc1cccc(CN2CCN(C(=O)c3cccc(OC)c3)CC2)c1,0,0.18178324,15498 -165641,C=CCN1C(=O)C2(OCCCO2)c2cc(C)ccc21,0,0.18423288,15350 -165642,Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-],0,0.29277685,9266 -165643,CCOC(=O)c1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.31668264,8315 -165644,CCc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.13928182,18505 -165645,COc1ccc(Cc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC,0,0.46752527,4194 -165650,CCn1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O,1,0.91772604,35 -165663,Cc1c(C(c2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.3492069,7181 -165673,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.18055247,15588 -165692,Cc1ccc(C(=O)CNc2ccc(C)cc2C)cc1,0,0.4620423,4318 -165702,COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC,0,0.5895426,2284 -165707,CCN(CC)N=Nc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10336133,21047 -165727,CSc1ccc(CNCc2ccco2)cc1,0,0.31802395,8257 -165743,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OC)cc1C,0,0.19002359,14942 -165776,COc1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.38887998,5979 -165778,COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.17378868,16074 -165784,O=C(O)c1ccc(Cl)c(NCc2cccnc2)c1,0,0.1520925,17617 -165798,NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccccc3O2)cc1,0,0.19383425,14665 -165802,Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)(C)C,0,0.3075882,8698 -165808,O=S(=O)(c1ccc(F)cc1)N1CCCC1,0,0.16443454,16739 -165815,Cc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2C)c1,1,0.6098776,1984 -165820,C=CCOCC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2634069,10633 -165823,COc1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1,0,0.36335424,6715 -165829,Fc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1,0,0.7616254,646 -165839,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl,0,0.5368681,2998 -165844,CCOc1ccc(CNc2nnnn2C)cc1OC,0,0.22847623,12550 -165847,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)c1,0,0.1617632,16932 -165850,CCOc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.17064609,16324 -165862,Cc1nc2ccccc2n1CCOc1ccccc1,0,0.28456306,9600 -165877,COc1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1,0,0.30043167,8968 -165879,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O,0,0.8502705,191 -165882,Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl,0,0.26692072,10453 -165886,CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCCN1CCOCC1,0,0.6158796,1908 -165899,COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.21310107,13392 -165901,Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2,0,0.36092123,6814 -165909,COc1ccc(CNc2nnnn2C)c(OC)c1,0,0.18148164,15520 -165918,Cc1ccc(Nc2nc(Cl)nc(NC(C)(C)C)n2)cc1,0,0.5230991,3227 -165921,CCN(CC)C(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1,0,0.43178728,4933 -165932,O=C(Nc1cccnc1)Nc1cccc(F)c1,0,0.22424802,12790 -165963,O=C(Nc1cccc(O)c1)C1CC(c2cccc(Br)c2)=NO1,0,0.64746654,1574 -165978,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,0,0.32653737,7946 -165982,CCOc1ccc(C(C(=O)NC2CCCCC2)N(CCOC)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.30104172,8948 -165991,O=C(O)Cn1cc(CN2CCOCC2)c2ccccc21,0,0.14433183,18181 -165999,NC(=O)C1CCN(CC(=O)Nc2nccs2)CC1,0,0.10306221,21057 -166027,COc1cc2c(cc1OC)C(c1cccc(F)c1)CC(=O)N2,0,0.5456784,2870 -166033,COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)NC(C)c2ccccc2)c1,0,0.18812089,15064 -166061,Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.18168412,15504 -166062,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccccc1O,0,0.24735679,11484 -166067,CN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1,0,0.71252,1001 -166071,CN(C)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1,0,0.7344007,817 -166077,Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.64088804,1627 -166082,COc1ccccc1N1CCN(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1,0,0.6165297,1899 -166096,Cc1cccc(NC(=O)c2cccnc2)c1C,0,0.19407867,14646 -166098,COc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1,0,0.38370466,6125 -166109,O=C(CN1CCOCC1)Nc1nc2ccc(Cl)cc2s1,0,0.26462197,10573 -166110,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.28417775,9615 -166132,Cc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.097516425,21429 -166159,CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.11878586,20015 -166163,CCc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1OC,0,0.115803756,20224 -166184,COc1cc(N=Cc2c(O)c3ccccc3oc2=O)c(OC)cc1Cl,0,0.69601417,1129 -166186,COc1ccc(F)cc1S(=O)(=O)NCCN1CCOCC1,0,0.11629096,20191 -166191,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.37856957,6277 -166193,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1OC,0,0.09968863,21291 -166206,O=C(NCc1ccco1)c1ccccc1O,0,0.18279648,15423 -166211,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.19806096,14367 -166216,Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1C,0,0.40606833,5521 -166225,COc1ccc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.1943327,14638 -166229,CCC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,0,0.19882828,14334 -166233,Cc1cc(C)cc(OCCn2nnc3ccccc32)c1,0,0.30261856,8887 -166241,COc1ccc(CCNCC(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.25790346,10916 -166251,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.09537931,21555 -166253,COc1ccc(CCc2nnc(N)s2)cc1OC,0,0.17671463,15872 -166266,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1,0,0.16618097,16632 -166283,Cc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)nc1,0,0.7138113,987 -166305,Cn1c(Nc2ccccc2)nc2ccccc21,0,0.3884728,5990 -166314,COc1cccc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.64368874,1602 -166316,Cc1ccc(C)c(OCCn2nnc3ccccc32)c1,0,0.31822082,8251 -166331,CCCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,1,0.5502307,2799 -166334,CCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.3124268,8483 -166347,CCOc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1Cl,0,0.41267723,5369 -166348,CCC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12,0,0.2911866,9334 -166351,Cc1cc(C)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.19025567,14924 -166355,COc1cc(NC(=O)CCN2CCN(CCO)CC2)cc(OC)c1,0,0.16849361,16455 -166366,Cc1nnc(SCCC(=O)Nc2ccc(Cl)cc2)o1,0,0.11446305,20318 -166369,CCc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.2985264,9038 -166378,CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1,0,0.22452207,12769 -166379,Cc1c(C(c2ccc(Br)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.36279064,6735 -166399,O=C(O)CCCN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CCCC(=O)O)C(=O)C31,0,0.10098994,21187 -166402,CCCCn1c(=O)c(C(=O)Nc2ccc(C)cn2)c(O)c2ccccc21,0,0.53194547,3092 -166404,CN(CCO)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.48239267,3911 -166415,Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1C,0,0.15688838,17299 -166417,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1Cl,0,0.31891587,8221 -166438,CCN(CC)C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.24345398,11698 -166439,Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.7137567,990 -166443,CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1,0,0.100535884,21220 -166462,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccccc1,0,0.31706426,8302 -166498,COc1ccc(Cl)cc1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.6245334,1810 -166527,COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c(OC)c1OC,0,0.6188358,1874 -166539,O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O,0,0.51762253,3305 -166541,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.17492256,16000 -166551,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C,0,0.19530153,14568 -166552,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1,0,0.5019638,3550 -166586,CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07710893,22500 -166587,Cc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.23474713,12191 -166592,COc1ccc(CNC(=O)Cc2cccs2)cc1,0,0.19606522,14511 -166606,N#Cc1ccccc1NC(=S)NC(=O)c1cccnc1,0,0.13294251,18946 -166612,Clc1cccc(CNCCCSc2ncccn2)c1,0,0.24474639,11624 -166613,CSc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.120599166,19887 -166621,O=C1NC2=C(C(=O)CCC2)C(c2cccc([N+](=O)[O-])c2)N1,0,0.27885634,9858 -166625,COc1ccc(-c2noc(=O)n2Cc2ccccc2F)cc1,0,0.40271533,5616 -166632,Cn1c(NC2CCCCC2)cc(=O)n(C)c1=O,0,0.26108783,10765 -166633,Cn1c(-c2ccccc2)cnc1NCc1ccc(F)cc1,0,0.57245916,2510 -166636,Cc1ccc2nc(CCCc3nc4ccc(C)cc4[nH]3)[nH]c2c1,0,0.75613946,675 -166653,CN(C)c1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.52662957,3172 -166656,Cc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.10572147,20899 -166664,COc1ccc(Br)cc1/C=N/NC(=O)CN1CCCCC1,0,0.2881609,9458 -166668,CCCCOc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)cc1,0,0.62094676,1860 -166671,Cn1c(=O)c2c(nc(Oc3cccc(O)c3)n2C)n(C)c1=O,0,0.24246046,11755 -166682,Cc1cc2ncn(C(=O)c3ccc(F)cc3)c2cc1C,0,0.36746117,6604 -166698,CSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,0,0.3377121,7583 -166702,Cc1cc(C(=O)Nc2ccc(F)cc2)c2ccccc2n1,0,0.5481278,2831 -166709,COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC,0,0.53188556,3095 -166715,Cc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,0,0.60442704,2076 -166717,COc1ccccc1CNC(=O)C(C)Oc1ccccc1,0,0.2047884,13937 -166720,C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1,1,0.70733666,1048 -166753,Cc1ccccc1C(=O)N1CCCc2ccccc21,0,0.3708829,6499 -166763,COc1ccc(C)cc1NC(=O)CNCc1cccs1,0,0.20971596,13596 -166787,CCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1,0,0.17742157,15814 -166796,CN(c1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(C)(=O)=O,0,0.26939622,10333 -166801,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12,0,0.18458591,15323 -166815,CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.41412556,5330 -166841,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(Cl)c(Cl)c1,0,0.112432204,20462 -166843,COc1cccc(C(=O)CSc2nccn2C)c1,0,0.14428186,18185 -166902,N#Cc1ccccc1CSc1nc(N)cc(N)n1,0,0.3540006,7029 -166903,OCCNc1nc(NCc2ccccc2)c2ccccc2n1,0,0.60380524,2091 -166931,N#CCCn1cc(C(N)=O)c(-c2ccc3ccccc3c2)n1,0,0.5017643,3554 -166958,CCCn1nnnc1NCc1cccc(OC)c1OCC,0,0.2263928,12666 -166965,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.2695706,10319 -166966,CC1CCN(C(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)CC1,0,0.07596333,22562 -166973,COc1ccc(OC)c(NC(=O)CCN2CC(C)CC(C)C2)c1,0,0.19785874,14375 -166978,Cn1cnc2cc(NCc3ccccc3O)ccc21,0,0.49699292,3633 -166984,CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.20932736,13626 -166990,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2F)C1,0,0.12211777,19778 -166992,CCOc1cccc(CNCCCSc2ncccn2)c1,0,0.23771703,12033 -167003,CCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.5433861,2910 -167007,C/C(=N\NC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.35894316,6878 -167017,CC(CC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1,0,0.20540844,13893 -167028,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2Cl)C1,0,0.1704416,16339 -167030,Cc1cccc(OCc2nn[nH]n2)c1C,0,0.108976915,20705 -167048,Cc1ccnc(Nc2nc(-c3ccccc3)cs2)c1,0,0.55087936,2795 -167052,CCc1cc2c(=O)n(-c3ccccc3)c(SCC(N)=O)nc2s1,0,0.2906596,9353 -167055,COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-],0,0.21036641,13562 -167062,CCCn1c(C(O)c2cccc(OC)c2)nc2ccccc21,0,0.5290126,3133 -167064,OCCNc1ncnc2c1nnn2Cc1ccccc1,0,0.2738221,10108 -167065,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.2662858,10480 -167078,COc1ccc(OCCCCn2c(CO)nc3ccccc32)cc1,0,0.48258573,3909 -167093,CCN1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,0,0.28977296,9386 -167097,COc1ccc(S(=O)(=O)Nc2cccnc2)cc1OC,0,0.1599903,17081 -167098,CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.34802184,7219 -167100,COc1cc2c(cc1OC)C(c1ccc(SC)cc1)CC(=O)N2,1,0.5868503,2328 -167109,O=C(O)C(c1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.42803642,5014 -167126,CC(=O)Nc1nonc1-c1nc2ccccc2n1C,0,0.33104205,7786 -167133,CCCn1nnnc1NCc1ccc(C(C)C)cc1,0,0.38783234,6011 -167135,Cc1nc(-c2ccc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)cc2)cs1,0,0.4785364,3996 -167142,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1,0,0.28644115,9535 -167166,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.11875909,20018 -167178,O=C(O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.1013499,21163 -167180,C=CCOC(=O)C1=C[C@H](C(C)(C)C)[C@@H](CCCO)[C@H](OCC)O1,0,0.39613983,5787 -167181,C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)[C@H](CCCO)[C@@H](OCC)O1,0,0.35380918,7035 -167182,C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,1,0.68341357,1247 -167184,C=CCOC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.24590003,11565 -167186,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.26157925,10736 -167198,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.5155395,3327 -167207,O=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.5791956,2427 -167223,CC(C)(C)[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCCCCO)C1,0,0.22531313,12730 -167234,C#CCNC(=O)C1=C[C@H](C)C[C@H](OCc2ccc(CO)cc2)O1,0,0.26617053,10484 -167239,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1,0,0.21155687,13486 -167243,C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCCCCO)C1,0,0.19588554,14531 -167268,CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.44195807,4717 -167271,Cc1cccc[n+]1CC(=O)Nc1ccccc1,0,0.17310035,16124 -167273,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.34288636,7398 -167280,CCN1CCN(CCC(=O)Nc2ccccc2C)CC1,0,0.1544698,17467 -167284,c1ccc(CNCc2ccco2)cc1,0,0.31701896,8305 -167331,COc1cc(Cn2nnc3ccccc32)ccc1O,0,0.2683534,10381 -167354,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1CCCO1,0,0.1746571,16019 -167388,COc1cccc(C(=O)Nn2cnnc2)c1OC,0,0.10301654,21060 -167401,O=C(CCc1ccccc1)Nc1nccs1,0,0.17789581,15784 -167402,c1ccc(CNCCc2c[nH]c3ccccc23)cc1,0,0.45836663,4401 -167403,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)c(C)c1,0,0.19556819,14551 -167425,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.23281553,12286 -167429,COc1ccc(C)cc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1,0,0.28677744,9519 -167433,Cc1ccc2nc(-c3ccccc3C)oc(=O)c2c1,0,0.63707405,1671 -167434,COC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.24467328,11630 -167444,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.2293974,12503 -167460,Cc1ccc(C)c(NC(=O)CCN2CCN(C)CC2)c1,0,0.1665591,16599 -167468,O=C(O)c1cc(-c2cccs2)nc2ccc(F)cc12,0,0.35487399,6999 -167472,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.32361478,8046 -167477,COc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.11365878,20382 -167486,COc1cccc(NC(=O)Nc2cc(C)on2)c1,0,0.23322234,12257 -167494,COc1ccccc1-c1coc2c(CN3CCCCC3C)c(O)ccc2c1=O,0,0.5319549,3090 -167501,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.15466568,17453 -167502,CS(=O)(=O)N(CC(=O)N1CCCCC1)Cc1ccccc1,0,0.12256984,19749 -167507,CC(C)Oc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.4640452,4280 -167520,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1,0,0.08800483,21955 -167528,COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O,0,0.5606048,2673 -167541,CCOCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23661378,12087 -167545,COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)c2ccccc12,0,0.36667362,6619 -167547,COc1ccc(Nc2nc(OC)nc(OC)n2)cc1,0,0.38036415,6224 -167552,CCOC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)c(C#N)c1C,0,0.43527395,4865 -167562,Cc1ccccc1CC1SC(N=C(N)N)=NC1=O,0,0.19372198,14672 -167578,COc1ccc(-n2ncc3c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc32)cc1,0,0.21415332,13327 -167580,C=CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1Cl,0,0.5331829,3066 -167581,O=C(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.27259508,10187 -167601,Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.63385427,1713 -167612,Cc1cc(C)c2[nH]c3nc(SCC(=O)O)nnc3c2c1,0,0.44970816,4560 -167629,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C(=O)O,0,0.07816972,22457 -167635,CC(C)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.18549383,15252 -167638,COc1ccccc1C(=O)Nc1ccncc1,0,0.18463129,15320 -167639,O=C(c1ccc(F)cc1F)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.47228557,4092 -167651,CCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.25944194,10848 -167672,COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCCCC1,0,0.4542806,4475 -167682,Cc1ccc(-n2nc(C(N)=O)nc2-c2ccccc2)cc1,0,0.23765598,12035 -167684,COCCCn1c(C)nnc1SCC(=O)Nc1cccc(C)c1,0,0.07646544,22537 -167686,CCCc1cc(=O)[nH]c(NCCc2ccccc2)n1,0,0.2506077,11288 -167701,CN(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.15309994,17554 -167706,COc1cc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc(OC)c1OC,1,0.7000785,1107 -167719,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1,1,0.13055837,19136 -167722,CC(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.14573401,18075 -167726,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2O)=NO1,0,0.4157581,5293 -167732,Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,1,0.8111779,355 -167760,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.09203692,21748 -167780,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Cl)cc1,0,0.7053259,1066 -167783,COc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C,0,0.26337433,10635 -167798,C/C=C/c1ccc(OCCn2nnc3ccccc32)c(OC)c1,0,0.41053388,5432 -167800,Cc1cccc(C(=O)NNC(=O)c2ccccc2Br)c1,0,0.17163944,16260 -167804,CCOc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.20260267,14086 -167838,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(F)cc1,0,0.19445519,14629 -167862,COC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,0,0.23096621,12417 -167880,Cc1cc(C)cc(C(=O)Nc2cccnc2Cl)c1,0,0.343865,7359 -167898,Cc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl,0,0.4274868,5023 -167910,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.29108822,9340 -167921,O=C(C1CCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16099386,17007 -167926,O=C(Nc1cccc(F)c1)c1cccnc1,0,0.18610044,15215 -167936,Cc1cccc(C(C)C)c1NC(=O)c1cc2ccccc2o1,0,0.5945934,2213 -167975,COC(C(=O)N/N=C(\C)c1ccc(C)cc1)c1ccccc1,0,0.33088696,7793 -167980,CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O,0,0.1738558,16071 -167987,CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1OCC,0,0.28975105,9387 -167988,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1N,0,0.4613575,4330 -168027,COCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC)cc2)s1,0,0.28666505,9525 -168034,CCOc1ccc(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.1994313,14285 -168036,COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,0,0.7759024,547 -168047,Cc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.1276785,19361 -168050,CC(c1ccccc1)n1cnc2ccccc2c1=O,0,0.3846828,6095 -168061,Cn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O,0,0.30335695,8866 -168067,CC(C)(C)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2547691,11061 -168073,COc1ccc(Cl)cc1N(C(C)=O)c1nc(C)cc(C)c1C#N,0,0.6524178,1531 -168091,CCCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.15081544,17708 -168101,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.04927224,23345 -168131,O=C(Nc1ccc(F)cc1)c1cccnc1,0,0.18693362,15148 -168135,O=C1CSC(=Nc2cccc(Cl)c2Cl)N1,0,0.5482131,2830 -168144,Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12,0,0.19119395,14854 -168148,CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCN1CCOCC1,0,0.61153626,1956 -168157,Cc1ccc(-c2nc(NCCN(C)C)c3ccccc3n2)cc1,0,0.64965403,1556 -168164,CN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.6535343,1516 -168167,CCOc1ccccc1C(=O)NC1CCN(CC(=O)Nc2cc(OC)ccc2OC)CC1,0,0.17222947,16208 -168172,Cc1c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N,0,0.31720227,8294 -168173,CCOc1ccccc1C(=O)NC1CCNCC1,0,0.17618808,15911 -168176,COC(=O)c1ccc(OC)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1,0,0.28180933,9724 -168202,CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.5290707,3131 -168204,S=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1,0,0.6545206,1505 -168215,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)c1C,0,0.18364733,15374 -168216,N#Cc1cc(Cl)c(NCC2CCCO2)cc1C#N,0,0.36799616,6583 -168228,Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2)n1,0,0.29697633,9100 -168229,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1,0,0.1098662,20631 -168245,Cc1cccc(CNCCc2c[nH]c3ccccc23)c1,0,0.53100127,3105 -168265,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.35972184,6859 -168286,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1,0,0.33133927,7772 -168287,CN1C(=O)C(O)(C2CCCCCC2=O)c2ccccc21,0,0.2944626,9190 -168302,O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1,0,0.1286385,19286 -168309,CCCOc1ccccc1/C=C1\SC(N)=NC1=O,0,0.62662774,1783 -168315,Cc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.17030327,16346 -168330,O=C(Cn1c(C(=O)O)cc2ccccc21)c1ccccc1,0,0.27262595,10183 -168336,COc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1,0,0.5484375,2827 -168337,COc1ccccc1N1CCN(Cc2cccc(Br)c2)CC1,0,0.4213574,5167 -168349,CCSc1nsc(NC(=O)Nc2ccccc2OC)n1,0,0.29628092,9125 -168353,CC(C)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.35273075,7071 -168372,COc1cc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC,0,0.51259714,3371 -168385,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,0,0.54040956,2950 -168405,CCn1nccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,0,0.16447462,16734 -168424,O=C(O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.3806928,6214 -168429,Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21,0,0.16592313,16648 -168437,Cc1ccc(-c2ccc(C#N)c(=O)n2CC(=O)N(C)C)cc1,0,0.28771913,9479 -168473,O=C(CCCl)N1c2ccccc2C=Cc2ccccc21,0,0.87090445,129 -168496,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.06941325,22824 -168501,C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1cccc(O)c1,0,0.26882866,10353 -168519,CCCCCCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.67730975,1300 -168554,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1cccc(O)c1,0,0.42057794,5184 -168564,Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6942455,1147 -168571,Cc1c(C=O)c2ccccc2n1CCOc1ccccc1,0,0.6549784,1500 -168582,C/C(=N\Nc1ccccc1)c1cccc(N)c1,0,0.34174192,7444 -168602,COc1cc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc(OC)c1OC,0,0.21317974,13390 -168617,CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O,0,0.30660176,8733 -168623,CN(C)CC#CCC(O)(c1ccccc1)C1CCCCC1,0,0.24577622,11571 -168639,COc1c([N+](=O)[O-])cc(C(=O)NNC(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.33168837,7763 -168645,CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,0,0.41196632,5394 -168650,CCN(CC)S(=O)(=O)c1ccc(-c2cn3ccc(C)cc3n2)cc1,0,0.48565742,3848 -168674,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1,0,0.40647605,5515 -168693,CC(C)Oc1ccccc1C1(c2ccccc2)NC(=O)NC1=O,0,0.4177008,5250 -168711,Nc1ccc(-c2nnn(Cc3ccccc3)n2)cc1,0,0.3028877,8879 -168722,COc1cc(C(=O)Nn2c(CC(C)C)nc3ccccc3c2=O)cc(OC)c1OC,0,0.47522634,4052 -168734,CC1(C)Cc2c(sc3ncnc(NN)c23)CO1,0,0.4764051,4033 -168806,Cc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.2684303,10372 -168810,Cc1nc(C)n(C(C)CNC(=O)c2ccco2)n1,0,0.11711285,20132 -168822,C=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21,0,0.30189902,8917 -168824,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.28550872,9567 -168838,Cc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.15297127,17565 -168840,CCOc1ccc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)cc1,0,0.3116118,8515 -168847,CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1,0,0.31997028,8185 -168866,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.26513156,10545 -168883,O=C(c1ccc(F)c(F)c1)N1CCCc2ccccc21,0,0.22261588,12879 -168919,Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2,0,0.094310254,21611 -168956,O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12,0,0.6241322,1816 -168960,O=C(Nc1cccc2ccccc12)NC1CCCCC1,0,0.26067403,10787 -168970,CC(c1ccccc1)n1c(CO)nc2ccccc21,0,0.35773078,6927 -168979,CC1=C([N+](=O)[O-])C(c2ccc(Cl)cc2)NC(=O)N1,0,0.38934517,5965 -168983,COc1cc(C)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.24135423,11815 -169000,CSc1nnc2c3cc(F)ccc3n(C)c2n1,0,0.43420509,4878 -169035,CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12,0,0.6404144,1631 -169051,CCc1nc(SCc2ccc(OC)cc2)n[nH]1,0,0.2242734,12786 -169071,COc1ccc(OC)c(NC(=S)Nc2ccccc2)c1,0,0.38241443,6167 -169084,COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC,0,0.12761788,19370 -169105,O=C(Nc1cccc(Cl)c1)C1COc2ccccc2O1,0,0.39724028,5758 -169117,Cc1cc2ncn(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)c2cc1C,0,0.35401535,7028 -169129,CCOc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.29986504,8995 -169130,Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.30429837,8828 -169162,O=C1CCC(C(=O)Nc2ccc(Cl)cc2)N1,0,0.12147237,19838 -169165,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1,0,0.5281403,3145 -169187,CCc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1,0,0.45547524,4453 -169200,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(Cl)cc1,0,0.4046182,5557 -169207,Cc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.30792663,8684 -169213,CCOCCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.3800375,6229 -169227,CC1Oc2ccccc2N(CC(=O)N2CCCC2)C1=O,0,0.07537025,22583 -169232,Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Cl,0,0.83466893,248 -169239,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC,0,0.46242929,4313 -169254,CC(C)(C)Cc1nnc(NC(=O)c2ccco2)s1,0,0.23195125,12350 -169263,CCOC(=O)C(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.118690394,20022 -169278,CC(c1ccccc1)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21992388,13036 -169287,CCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.2940081,9217 -169298,CCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OC,0,0.39671707,5771 -169302,CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.19547677,14559 -169310,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,0,0.28877562,9424 -169325,COc1ccc(OC)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.23051457,12442 -169353,C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1,0,0.40867358,5469 -169359,COc1cccc(NC(=O)Nc2nc(SC)ns2)c1,0,0.30279505,8882 -169361,COc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.42449746,5096 -169372,CCCCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.47528732,4049 -169383,CCOC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.14775163,17907 -169394,COc1ccccc1NC(=O)CCN1CCN(c2ccc(Cl)cc2)CC1,0,0.29094347,9346 -169403,COc1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1,0,0.15836522,17196 -169405,CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.16263026,16866 -169412,CCOC(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.12235096,19764 -169415,Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12,0,0.36178565,6772 -169422,CCP(=O)(CC)CCc1ccccc1OCCOc1ccccc1CCP(=O)(CC)CC,0,0.33432117,7690 -169450,Cc1cc(C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5968599,2179 -169462,CCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1,0,0.17721984,15831 -169465,CSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.11742901,20108 -169484,CC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.1247344,19585 -169497,C=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.08782955,21968 -169525,CCN1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,0,0.18378824,15369 -169533,CC(C)n1c(NCc2ccccc2O)nc2ccccc21,0,0.5454709,2875 -169538,COc1cccc(NC(=S)NC(=O)c2cccnc2)c1,0,0.17712902,15838 -169545,COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1,0,0.4672809,4200 -169553,Cc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)cc1,0,0.15759239,17241 -169556,CC1CCCN(C(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)C1,0,0.051225327,23307 -169557,COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1,1,0.8395093,228 -169564,C=CCc1cccc(CNn2cnnc2)c1O,0,0.105161324,20936 -169577,C#Cc1cccc(NC(=O)Cc2cccs2)c1,0,0.187389,15116 -169579,O=C(c1ccccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20349516,14030 -169582,O=C1CCC(C(=O)Nc2cccc(Br)c2)N1,0,0.113477536,20394 -169592,COc1ccc(Nc2nc3cc(C)ccc3cc2C#N)cc1,0,0.7965675,434 -169596,CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.14638907,18020 -169613,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1,0,0.11505532,20280 -169633,O=C(Cn1nnc(-c2ccccc2)n1)N1CCCCC1,0,0.1341355,18861 -169634,COC(=O)c1cn(C(=O)c2ccc(OC)c(OC)c2)c2ccccc12,0,0.23786876,12026 -169639,O=C(NCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.27148917,10235 -169640,Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18295686,15409 -169670,CC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15252835,17592 -169672,CCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.093337126,21674 -169673,COc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.28381354,9636 -169697,Nc1ccc(NC(=O)CCN2CCOCC2)cc1,0,0.13279057,18956 -169714,CCOc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1,1,0.3341123,7697 -169715,CC(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.35767177,6928 -169719,O=[N+]([O-])c1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1,0,0.37654865,6351 -169725,CCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccccc1OC,0,0.38862854,5986 -169729,N#Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.23083706,12424 -169759,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20205957,14115 -169765,COc1ccc(CN2C3CCCC2CC(NC(=O)c2cccc(F)c2)C3)cc1,0,0.23325628,12256 -169786,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15555364,17392 -169812,Cc1ccc(NC(=O)C2=C(C(=O)O)CCCC2)cc1F,0,0.10737149,20803 -169815,O=C(NCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccccc1,0,0.26374668,10613 -169819,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.14439335,18178 -169823,O=C(NCCc1ccccc1)c1cccc(Br)c1,0,0.27787134,9906 -169829,CC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1,0,0.36464694,6684 -169832,CCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.49922526,3595 -169843,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c(OC)c1,0,0.06134622,23087 -169854,CCOC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1,0,0.30974168,8602 -169864,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.22463207,12762 -169879,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.13801502,18604 -169881,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,0,0.2629981,10657 -169888,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.4522145,4520 -169889,Cc1cc(Cl)nc(SCC(=O)c2ccccc2)n1,0,0.37962964,6239 -169891,Cc1ccccc1NC(=S)N1CCN(c2ccccc2C)CC1,0,0.2826367,9684 -169894,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.068720594,22851 -169895,Cc1nc2c(cc1N)nc(C)n2Cc1ccccc1,0,0.52158606,3250 -169896,COc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1,0,0.23202927,12345 -169903,Cn1nc(C(=O)Nc2cccc(Cl)c2)cc1C(=O)Nc1cccc(Cl)c1,0,0.5038974,3518 -169911,CCN(CC)C(=O)C1c2ccccc2Oc2ccccc21,0,0.2811129,9758 -169914,Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.26907313,10343 -169927,Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,0,0.32204008,8104 -169930,O=C1NC(=Nc2ccccc2)SC1(CO)CO,0,0.2485342,11412 -169934,O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1,0,0.42680943,5038 -169935,CN1CCN(S(=O)(=O)c2ccc(Br)c3ccccc23)CC1,0,0.308917,8641 -169944,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1,0,0.089862145,21861 -169946,CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O,0,0.31309348,8459 -169947,O=[N+]([O-])c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.496518,3637 -169963,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1Cl,0,0.16984679,16369 -169970,Cc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.3920402,5893 -169992,CCOCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14732376,17935 -169993,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.48549816,3850 -169994,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCCCC2)cc1,0,0.104593314,20966 -170034,O=C(CC(=O)N/N=C\c1ccccc1[N+](=O)[O-])NCCc1ccccc1,0,0.13749221,18645 -170042,Cc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1C,0,0.15353401,17530 -170068,O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.23808898,12009 -170072,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.1786694,15733 -170088,CCN(CC)C(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.38430402,6109 -170097,CC(C)CC(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.16538773,16681 -170098,CCCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SC)[nH]c1=O,0,0.32198268,8106 -170107,CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O,0,0.22494154,12743 -170108,COc1ccc(Cc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1,1,0.5562073,2728 -170110,Cc1[nH][nH]c(=O)c1C(c1ccc(F)cc1)c1c(C)[nH][nH]c1=O,0,0.39137763,5912 -170165,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(Cl)cc1,0,0.21370181,13353 -170174,CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O,0,0.7045953,1074 -170188,O=C(C[n+]1cccc2ccccc21)c1ccc(Br)cc1,0,0.4606526,4350 -170193,CCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.24686038,11511 -170214,Cc1ccccc1Cn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O,0,0.30353138,8857 -170218,Cc1cc(C)cc(NC(=O)CCN2CCOCC2)c1,0,0.1289466,19262 -170240,O=C(Nc1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccco1,0,0.42031103,5192 -170241,Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.44772872,4608 -170248,Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1,1,0.70534384,1064 -170254,CC(Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)O,0,0.16446619,16736 -170258,COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.37270468,6444 -170264,Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)nc21,0,0.43388492,4887 -170266,CC(=O)c1ccc(OCCCCOc2ccc(C(C)=O)cc2)cc1,0,0.31976002,8190 -170288,Cc1ccccc1NC(=O)c1cc2ccccc2o1,0,0.3006147,8960 -170289,COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(OC)c1,0,0.75347763,699 -170303,CN1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.17003384,16357 -170311,COc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.16197644,16915 -170315,Cc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C,0,0.3624524,6747 -170316,Cc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1,0,0.5249713,3199 -170323,CC(Cc1ccccc1)NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.17298192,16141 -170326,COCCN(CCOC)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.6299478,1748 -170327,COc1ccc2oc(=N)c(C(=O)Nc3ccccc3Cl)cc2c1,0,0.7400946,782 -170352,O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.34767243,7233 -170353,COc1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1,0,0.42101374,5178 -170370,COC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1,0,0.2814481,9739 -170382,Cc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C,0,0.26597875,10496 -170391,CN(C)CCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccncc1,0,0.28967822,9390 -170419,O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1Cl,0,0.25642318,10981 -170421,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.25329438,11133 -170422,CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccccc1Cl,0,0.37823918,6293 -170430,Cc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.74841434,725 -170440,CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1,1,0.9023084,53 -170441,COc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1OC,1,0.23455825,12199 -170447,COc1cccc(CN2CCNCC2)c1OC,0,0.19149111,14833 -170453,COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1,1,0.79075277,463 -170455,CCN(CC)CCCNC(=S)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.13431245,18851 -170466,O=C(NCc1ccccc1)c1cc2ccccc2oc1=O,0,0.30560374,8776 -170494,Cc1ccc(C)c(NC(=O)CCN2CCCCC2)c1,0,0.1900246,14941 -170499,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccccc1,0,0.30084783,8952 -170501,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1,0,0.39665753,5774 -170509,COC(=O)C1=Cc2cc(OC)cc([N+](=O)[O-])c2OC1N1CCOCC1,0,0.24539253,11597 -170523,CC1=C(C(=O)OC(C)C)C(c2ccc(O)cc2)NC(=O)N1,0,0.2887566,9427 -170533,COc1ccc(OCC(=O)OC(C)CN2CCCCC2)cc1,0,0.24014206,11896 -170543,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.1906338,14893 -170556,Cn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.24413566,11654 -170563,Cc1cc(C)nc(SCc2ccc(Br)cc2)n1,0,0.45560557,4448 -170571,Cc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1C,0,0.13358931,18908 -170587,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl,0,0.57515055,2473 -170589,CCOc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.44587982,4645 -170621,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)n1,0,0.42923656,4983 -170622,CC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16877179,16440 -170623,O=C(N/N=C/c1ccccc1C(=O)O)c1ccncc1,0,0.12710668,19415 -170627,COc1ccc(/C(C)=N/NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.37331858,6431 -170642,O=C(NCc1ccccc1)c1c[nH]c2ccccc2c1=O,0,0.29590416,9137 -170646,O=C(NC(=S)Nc1ccccc1Br)c1cccnc1,0,0.20072232,14190 -170676,CC(=O)c1sc(N/N=C\c2ccc(N(C)C)cc2)nc1C,1,0.6957895,1134 -170687,CCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.5007044,3570 -170688,Cc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.3440984,7349 -170708,O=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.42276475,5136 -170709,CC1(C)CC(=O)C=C(Nc2ccccc2N)C1,0,0.12915942,19243 -170711,Cc1ccc(Cl)cc1NC(=O)CCC(=O)NCc1ccco1,0,0.15935172,17134 -170712,CC(NC(=O)Cc1ccccc1)c1ccccc1,0,0.26060915,10792 -170713,CCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.09267546,21719 -170719,COc1ccccc1C1CC(c2cccs2)=NN1C(=O)CCC(=O)O,0,0.17122735,16284 -170729,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)c1OC,0,0.26235744,10693 -170736,Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2C)n(C)c1=O,0,0.20898885,13654 -170738,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)NCc1ccccc1,0,0.17914914,15698 -170778,COc1ccc(C(=O)c2sc(Nc3ccc(NC(C)=O)cc3)nc2C)cc1,0,0.7830528,512 -170796,C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1ccc(F)cc1,0,0.4397238,4765 -170808,C=CCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21,0,0.6689972,1375 -170813,COc1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1,0,0.28917792,9410 -170815,O=C(c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1,0,0.41443402,5323 -170820,COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1OC,0,0.2896766,9391 -170823,Nn1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O,0,0.48632455,3834 -170833,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1,0,0.31963536,8198 -170844,CCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.23243713,12314 -170864,Cc1cccn2c(=O)c(C=C(C#N)C#N)c(N3CCN(C)CC3)nc12,0,0.7457913,742 -170874,CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O,1,0.50493413,3494 -170890,CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1,0,0.8129136,349 -170895,Cc1c(NCc2cccnc2)cccc1C(=O)O,0,0.114176005,20343 -170956,Cc1ccccc1NC(=O)c1sc(NC(=O)C2CC2)nc1C,0,0.31911066,8213 -170969,CCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1,0,0.24523866,11605 -170972,COc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1,0,0.16072777,17029 -170982,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,0,0.4961244,3644 -170988,CCOc1ccccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.20321693,14048 -171002,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.427106,5029 -171003,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O,0,0.6208476,1863 -171015,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,1,0.21229337,13440 -171016,COc1ccc2cc(C#N)c(N3CCOCC3)nc2c1,0,0.605727,2052 -171023,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1,0,0.76843476,600 -171027,O=C(O)Cn1c2ccccc2c2n[nH]c(=S)nc21,0,0.29666144,9109 -171037,Cc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1,0,0.24255408,11750 -171042,CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.32552665,7979 -171051,COc1ccc2oc(=N)c(C(=O)Nc3ccc(C)cc3)cc2c1,0,0.76694995,607 -171066,O=c1[nH]c(/C=C\c2cccc(C(F)(F)F)c2)nc(O)c1[N+](=O)[O-],0,0.8182041,324 -171068,COc1cc(/C=N/n2nnnc2N)ccc1OC(C)=O,0,0.24273467,11741 -171071,Cc1ccc(NC(=O)Cc2cccs2)cc1Cl,0,0.30391315,8842 -171075,COc1cccc(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1OC,0,0.4107917,5427 -171080,c1ccc(OCCN2CCOCC2)cc1,0,0.18115821,15541 -171081,NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1,0,0.20559692,13880 -171082,Nc1ccccc1C(=O)N1CCc2ccccc21,0,0.37848607,6281 -171090,COc1cc2[nH]c(=O)c(C(=O)NCc3ccccc3Cl)c(O)c2cc1OC,0,0.456192,4438 -171091,Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br,0,0.73630244,803 -171095,COc1cccc(CNCCc2cccc(F)c2)c1OC,0,0.393456,5854 -171098,Cc1cccc(CN2CCN(Cc3ccco3)CC2)c1,0,0.2615208,10738 -171099,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.13276023,18958 -171116,Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1,0,0.43177423,4934 -171131,CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S,0,0.2484301,11416 -171138,COc1cc(CN2CCC(C(=O)NCCC(C)C)CC2)ccc1OCc1ccccc1,0,0.28990754,9382 -171140,CC(=O)Oc1ccc(/C(C)=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.41066995,5430 -171159,O=c1[nH]cnc(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)nc[nH]c1=O,0,0.42909044,4988 -171160,O=C(NNC(=O)c1ccccc1O)c1cccc(Br)c1,0,0.28328836,9654 -171173,O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1,0,0.7856421,494 -171177,O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1,0,0.15757675,17245 -171180,CC(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1,0,0.17683768,15863 -171183,Cc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.42281878,5132 -171186,NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2,0,0.6527624,1525 -171191,Cc1ccc(-n2ncc3c(SCC(N)=O)ncnc32)cc1C,0,0.33020368,7822 -171198,O=c1[nH]c(/C=C/c2ccccc2F)nc2ccccc12,1,0.8399561,227 -171231,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20176238,14129 -171235,Cc1ccc(C(=O)O)cc1NCc1ccncc1,0,0.11548324,20249 -171251,CSc1ccc(CN2CCN(c3ccccc3C)CC2)cc1,0,0.5213111,3256 -171257,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3O)C2=O)cc(OC)c1OC,0,0.7746851,555 -171324,CCCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.6613991,1445 -171333,COc1ccccc1CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O,0,0.5593679,2694 -171355,CC1(C)CC(=O)C=C(c2cccnc2)C1,0,0.14257607,18306 -171360,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.28033176,9795 -171363,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.11665624,20160 -171371,COc1ccc(C2=CC(=O)CCC2)cc1,0,0.39255977,5878 -171402,O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.59986377,2135 -171405,CC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.8416522,219 -171412,CC1=C(N2CCCCC2)CCC1=O,0,0.24027176,11892 -171420,C#CCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C,0,0.23575425,12134 -171436,CC1=C(c2ccccc2)CCC1=O,0,0.2747323,10064 -171442,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.4710689,4125 -171454,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.32040718,8167 -171455,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.23209573,12340 -171459,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.1141031,20350 -171474,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(OC)c1OC)C2,0,0.276766,9953 -171475,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.22687656,12631 -171476,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.1308478,19107 -171501,C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC,0,0.36796573,6586 -171504,CCn1nc(NC(=O)C(C)(C)C)c2cc3cccc(C)c3nc21,1,0.845471,203 -171529,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.09402501,21629 -171533,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.40083158,5669 -171541,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1C,0,0.37933752,6247 -171553,Nc1nc(Nc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-],0,0.4079298,5483 -171560,CCN1CCN(Cc2nnc(-c3ccc(C)cc3)o2)CC1,0,0.14397468,18199 -171565,O=c1[nH]c(/C=C\c2ccc(O)cc2)nc(O)c1[N+](=O)[O-],0,0.811938,351 -171567,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3C)nc(=O)n1CC2,0,0.4704216,4139 -171574,CCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1,0,0.45985255,4369 -171586,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.15005131,17770 -171587,COCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.20026441,14217 -171590,C[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)O,0,0.23967528,11916 -171612,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1,0,0.20362787,14016 -171617,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)N1C(=O)c1ccccc1,0,0.35811624,6913 -171622,Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.12322092,19701 -171623,Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.28961807,9394 -171625,CCOC(=O)C(C)On1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.27807966,9899 -171636,O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.3519799,7099 -171654,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1,0,0.12866259,19284 -171658,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.18041198,15603 -171663,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1cccc(OC)c1,0,0.21303639,13395 -171671,Cc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cl,0,0.62273616,1834 -171673,COc1cc(CNCc2ccc(C)cc2)cc(OC)c1OC,0,0.53954434,2965 -171677,Brc1ccc(NC(c2ccccc2)c2ccncc2)cc1,0,0.5665101,2593 -171683,Cc1c(C)c2c(OCC(=O)NCC(C)C)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.1680551,16493 -171684,COc1ccccc1-c1cc(-c2ccccc2)nc(=O)[nH]1,0,0.63166755,1733 -171689,Cc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1,0,0.76650596,613 -171697,CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.32129872,8133 -171708,Cc1ccccc1OCCCN1CCOCC1,0,0.17908515,15700 -171711,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.3376195,7586 -171712,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC,0,0.31580016,8355 -171717,CCOc1ccccc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.48545027,3852 -171721,O=C(O)CCn1c2ccccc2c2nc3ccccc3nc21,0,0.8163042,334 -171723,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1,0,0.49969584,3587 -171734,O=C(Cc1ccc(Cl)cc1)NCCc1cnc[nH]1,0,0.21344468,13374 -171744,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1,0,0.293856,9220 -171747,COc1ccc2c(c1)c(=O)oc1cc(OC(C(=O)O)c3ccccc3)ccc12,0,0.6050545,2062 -171754,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12,0,0.22995816,12474 -171756,CC1CN(c2cnn(C(C)C)c(=O)c2Cl)CC(C)O1,0,0.23220736,12331 -171781,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.0931007,21692 -171782,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(Cl)c1,0,0.20762503,13728 -171789,CC(=O)N(/N=C1/C(=O)Nc2ccccc21)c1ccccc1,0,0.3889332,5977 -171801,CC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1,0,0.22718018,12616 -171811,CCCOc1ccc(-c2nc(N3CCN(CC)CC3)c3ccccc3n2)cc1,0,0.792294,453 -171838,COc1cc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)c(S(=O)(=O)[O-])cc1OC,0,0.46199656,4320 -171840,COc1ccc(CNCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.36609,6640 -171848,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N)ccc32)cc1,0,0.8212845,309 -171862,COc1cccc(-c2ccc(O[C@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1,0,0.6600168,1456 -171874,COc1ccc(C(=O)Nc2cc(OC)cc3cccnc23)cc1,0,0.5666387,2589 -171877,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.14737406,17930 -171889,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)c(O)c1,0,0.66470414,1418 -171894,O=C(Cc1ccccc1)NCCc1cnc[nH]1,0,0.16255204,16872 -171895,Cc1c(C)c2c(OCC(=O)NCC(=O)NCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.059885625,23127 -171901,COc1ccc(CC(=O)NCCc2cnc[nH]2)cc1,0,0.14481571,18148 -171915,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)O,0,0.15692888,17297 -171922,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2,0,0.5127697,3366 -171948,Cc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.39787692,5738 -171957,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1,0,0.6713005,1349 -171958,Cc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)cc1,0,0.14176421,18356 -171960,Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1,0,0.45383647,4485 -171962,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.50663036,3467 -171984,CC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.32841212,7877 -171996,COCCN1CC(=O)N2C(c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2907534,9351 -172040,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.3848274,6090 -172048,COc1cc(-c2cc(-c3ccc(N)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC,0,0.8410729,222 -172071,COC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1Cc1ccccc1,0,0.3250983,8000 -172089,CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.6543552,1510 -172094,COC(=O)/C=C/c1cc(F)ccc1S(=O)(=O)NC(C)(C)C,0,0.31051224,8570 -172107,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.12496645,19576 -172126,COc1ccc(CN2[C@@H](CC(C)=O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.34768534,7232 -172150,CCCCNC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.22168124,12935 -172164,CCCCCCCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.52166456,3249 -172172,Cc1ccc(C#N)c(SCCN2CCCCC2)n1,0,0.30961585,8611 -172184,COc1cccc(OC)c1OCCCCCCN1CCN(C)CC1,0,0.5920274,2253 -172190,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO,0,0.33839932,7566 -172201,CC(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1,0,0.148805,17837 -172204,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.47462764,4060 -172244,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)cc1,0,0.6928032,1155 -172249,COc1cc(/C=N/n2nnnc2N)ccc1OCC#N,0,0.26297322,10658 -172280,CCOc1ccc(-c2cc(C)[n+](CCc3ccc(OC)c(OC)c3)c(-c3ccc(OCC)cc3)c2)cc1,0,0.783662,508 -172289,CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.16801047,16497 -172296,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.2904917,9358 -172311,Cc1ccc(C(=O)N2N=C(c3ccccc3O)CC2c2ccccc2)cc1,0,0.7490108,720 -172355,COc1ccc([C@H]2/C=C\CN(C(=O)C3CC3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.36092386,6813 -172357,COc1ccc([C@H]2/C=C\CN(C(=O)c3ccccc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.4884822,3785 -172369,CCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.37075862,6505 -172371,N#CCOc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.57502437,2477 -172373,CCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1,0,0.38058943,6219 -172382,OC1(c2ccccc2)CNCCc2ccccc21,0,0.36788023,6590 -172385,COc1ccc(-n2c(O)c(C=NCCN3CCN(C(C)=O)CC3)c(=O)[nH]c2=S)cc1,0,0.11819943,20059 -172394,COc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1,0,0.1447738,18152 -172399,COc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.14056797,18434 -172407,Cc1ccnc(Cc2ccccc2)n1,0,0.21249032,13425 -172420,COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.31997973,8184 -172439,COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.66860443,1376 -172463,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.40393865,5575 -172464,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(OC)cc1,0,0.36096928,6810 -172472,Cc1nnc2c(NCCc3ccccc3)nc3ccccc3n12,0,0.38211623,6175 -172475,CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3,1,0.5785236,2434 -172478,CCOc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.47893447,3988 -172486,CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.29628965,9124 -172493,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.33731893,7594 -172504,COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O,0,0.70273936,1089 -172515,O=c1c2ccccc2nc(-c2ccccc2Cl)n1-c1ccc(O)cc1,0,0.65503895,1499 -172520,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccccc1,0,0.100802206,21203 -172553,COc1ccc(CCC(C)NC(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,0,0.24274677,11740 -172562,Clc1cc(NC2CCCCC2)ncn1,0,0.38042876,6222 -172574,COc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1[N+](=O)[O-],0,0.43310013,4904 -172586,CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1O,0,0.9080506,46 -172593,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCC(C)C)[C@H]3CC12,0,0.6445092,1599 -172601,O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc2C1,0,0.51922673,3290 -172607,COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-],1,0.5201838,3270 -172608,CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1,0,0.38158503,6187 -172633,Oc1ccc(C2=CSC3=NCCN23)cc1O,0,0.33573073,7652 -172671,O=C(CN1CCCC1)Nc1cccc(Cl)c1,0,0.19333765,14696 -172678,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.48164618,3930 -172688,Cc1cc(C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C,0,0.66416115,1425 -172699,O=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F,0,0.22813815,12567 -172715,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C,0,0.48837167,3788 -172720,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C2[C@H](OC)[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,0,0.24767044,11460 -172723,COc1cc(C(=O)Nc2ccc(C)cc2C(NCC(=O)NN)c2ccccc2)cc(OC)c1OC,0,0.6115382,1955 -172733,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.55237156,2778 -172740,CCCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.29361212,9230 -172753,Cc1nc(Nc2ccccc2F)c2oc3ccccc3c2n1,0,0.69744706,1119 -172758,Cc1oc2cc3oc(=O)c(CCC(=O)N(C)CC(=O)O)c(C)c3cc2c1C,0,0.18249702,15455 -172759,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.60394335,2087 -172786,Oc1ccc2ccccc2c1CNc1ccccn1,0,0.48279035,3905 -172798,COc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1,0,0.1863185,15199 -172814,CC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1557387,17379 -172824,O=C(CCn1c(=O)oc2ccc(Cl)cc21)N1CCN(c2ccccc2)CC1,0,0.34597465,7282 -172829,O=C(O)[C@H](Cc1ccccc1)Nc1ccc([N+](=O)[O-])cn1,0,0.20468196,13942 -172837,CCCCCN1CC(=O)N2C(C)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.24245238,11757 -172841,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(C)C)CC(=O)N12,0,0.19198608,14795 -172847,O=C(/C=C/c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.21525991,13284 -172854,COc1ccccc1Nc1nc(C)nc2c1oc1ccccc12,1,0.8082772,376 -172862,COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1OC,0,0.48051846,3959 -172886,CCOc1ccc2[nH]c3c(NCCOC)ncnc3c2c1,0,0.50470936,3499 -172908,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,0,0.5710214,2527 -172916,CCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.6545158,1507 -172944,COc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccccc1)CC2,0,0.26763076,10410 -172956,Cc1nn(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc12,0,0.19303963,14716 -172961,COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1,0,0.71129215,1013 -172974,CC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12,0,0.5185954,3297 -172992,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,0,0.5320604,3088 -173007,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.6384808,1653 -173021,COC(=O)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C,0,0.06938171,22828 -173025,COCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.60873,2008 -173061,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cccc(OC)c2)cc1,0,0.57595664,2467 -173069,CCc1cc(=O)oc2c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.21267937,13413 -173071,CCCc1c(C(=O)N/N=C(/C)c2ccncc2)nnn1-c1nonc1N,0,0.1860646,15220 -173076,Cc1ccc(CN(CC(O)COc2cccc3[nH]cc(C)c23)C(C)(C)C)cc1,0,0.793928,445 -173081,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)O)CC2)cc1,0,0.1033979,21042 -173088,Oc1cccc(Nc2ncnc3c2oc2ccccc23)c1,0,0.8123963,350 -173093,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1F,0,0.13371472,18894 -173095,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1,0,0.03139893,23507 -173109,CCC(NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.1767632,15867 -173116,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21,0,0.12379371,19646 -173118,CNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,1,0.66812193,1381 -173125,COc1ccc(OC)c2[nH]c(C(=O)N3CCC(C(=O)O)CC3)cc12,0,0.0703079,22795 -173131,Cc1cc(=O)oc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18362099,15376 -173154,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1,1,0.8665374,140 -173156,Cc1c(CC(=O)NCC(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.1733023,16107 -173206,CC(=O)Nc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.1844508,15336 -173210,CN(C)CCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.21927358,13076 -173213,CC1CCCCN1CC(O)c1c[nH]c2ccccc12,0,0.25298855,11154 -173223,COc1ccc(CNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.2666129,10467 -173239,COc1ccccc1-c1c(C)oc2c(CN3CCCCC3C)c(O)ccc2c1=O,0,0.48945177,3766 -173246,Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O,0,0.37468415,6398 -173267,CCOP(=O)(/C=C(\Cl)c1ccccc1)C(O)c1ccc(F)cc1,0,0.47033447,4142 -173268,COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC,0,0.7049306,1071 -173269,COc1ccc(CCNC(=O)CCCc2ccccc2)cc1OC,0,0.16448028,16733 -173299,CC1CCCCN1CC(=O)c1c[nH]c2ccccc12,0,0.25994158,10832 -173325,CCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.19374281,14669 -173334,O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21,1,0.83507174,244 -173338,CCc1nc(SCc2ccc(Br)cc2)n[nH]1,0,0.29282674,9262 -173346,CCC1(C)Cc2ccccc2-c2nc(NN)[nH]c(=O)c21,0,0.6023327,2105 -173353,CC(C)Oc1ccc(C(CC(=O)N2CCOCC2)C(C)C)cc1,0,0.084968306,22100 -173367,Cc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.18553227,15249 -173371,CC1Cc2ccccc2C(CCc2ccccc2)=N1,0,0.42177132,5157 -173377,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)O)CC[C@@H]12,0,0.07369461,22643 -173403,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCCCOC)CC1,1,0.74048585,778 -173413,Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1,0,0.38070047,6213 -173451,Fc1ccc(Br)cc1SCCc1ccncc1,0,0.40181872,5645 -173465,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.27313706,10155 -173466,CCN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O,0,0.3394932,7526 -173487,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.090832256,21812 -173502,COCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O,1,0.30578297,8764 -173538,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.2671868,10431 -173541,CC(=O)N1CCN(CCN=Cc2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)CC1,0,0.11973437,19949 -173561,Cc1oc2cc3oc(=O)c(CC(=O)NCCC(=O)O)c(C)c3cc2c1C,0,0.11152112,20526 -173571,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1,0,0.56498253,2621 -173574,O=C(Nc1cccc2ncccc12)c1cccc(Br)c1,0,0.4719951,4096 -173588,CNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.6562741,1486 -173600,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCCCC(=O)O)c12)OC(C)(C)CC3,0,0.07740983,22490 -173605,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC(C)C,0,0.20569119,13871 -173617,CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12,0,0.48730937,3808 -173622,COCCN1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1,0,0.22802249,12574 -173627,CN1C(=O)N(C)c2ccc(Br)c3cccc1c23,0,0.5369611,2997 -173636,CCN1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C#N)CC1,0,0.6936664,1150 -173640,Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1,0,0.09748133,21431 -173653,COc1ccc(-c2noc3c2-c2nc(-c4ccccc4Cl)sc2CC3)cc1,0,0.8014496,411 -173674,O=C(NCC1CC1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1,0,0.12443368,19609 -173677,O=C(c1cc2cc(F)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1,1,0.25668806,10971 -173680,Cc1nn2c(N3CCOCC3)cc(C(C)C)nc2c1-c1ccccc1,0,0.43781307,4804 -173690,COc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC,1,0.75906885,661 -173705,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,1,0.19604601,14513 -173708,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0,0.19920039,14305 -173723,O=C(NCCCN1CCOCC1)c1onc(CSc2ccccc2)c1C(=O)NCCCN1CCOCC1,0,0.13687105,18689 -173731,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1O,0,0.48578173,3843 -173734,CCCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.1402529,18447 -173735,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3,0,0.04217881,23441 -173745,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1C,0,0.6051597,2061 -173756,COc1cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1OC,0,0.49709716,3630 -173765,COc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)cc1,0,0.8235318,298 -173766,CCOc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(OC)cc3)c1-2,0,0.797654,425 -173768,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)C2c2ccc(C(C)C)cc2)cc1,0,0.24334162,11700 -173772,O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1C=NCCN1CCNCC1,0,0.24105908,11832 -173778,O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.35348496,7048 -173795,COc1cccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c1,0,0.40792003,5484 -173797,Cc1ccc2[nH]c3c(c2c1)CN(C(C)C)CC3,0,0.41668335,5276 -173820,CCN(Cc1ccccc1)C(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.5531164,2768 -173824,COc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)c(C)c2c1,0,0.5332664,3063 -173838,Cc1ccc(C2=NOC(C)(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1,0,0.527543,3158 -173842,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2F)=NO1,0,0.5435967,2905 -173843,CC1CC(C)CN(CC(=O)c2c[nH]c3ccccc23)C1,0,0.34612474,7277 -173844,COC(=O)c1ccc(C2=NOC(C)(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1,0,0.47173497,4103 -173853,CCN(Cc1ccccc1)C(=O)c1cc2c(OC)c(OC)c(OC)cc2[nH]1,0,0.47918743,3981 -173864,COc1cc2c(cc1OC)CN(C(=O)c1ccncc1)CC2,0,0.21721359,13172 -173869,CN1CCCC1CCNc1ccc2sc3ccccc3c(=O)c2c1,0,0.7548154,689 -173870,COc1ccc(-c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1,0,0.8562506,172 -173881,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.2328798,12281 -173890,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCO,0,0.27872586,9871 -173892,Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C,0,0.32774872,7901 -173893,COCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.27381477,10109 -173897,COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O,0,0.57493335,2481 -173900,C=CCOn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.6127945,1937 -173902,CCOC(=O)C(CCSC)Nc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.47649676,4031 -173909,CCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.30765396,8694 -173932,COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccccc1,0,0.62449026,1811 -173948,COc1cccc(CC(O)CC2c3c(cc4c(c3OC)OCO4)CCN2C)c1,0,0.4235164,5115 -173957,COc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1OC,1,0.8007743,412 -173985,CCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.28543907,9569 -173992,COCc1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.281882,9720 -174006,CCOC(=O)c1c(C)n(CCOc2ccccc2)c2ccc(O)cc12,0,0.7290429,867 -174009,Cc1ccc2c(Cn3ccnc3)cc(=O)oc2c1C,0,0.2840898,9625 -174014,c1ccc(-c2cnnc(-c3ccccn3)n2)cc1,0,0.35857505,6895 -174016,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(C#N)cc2)=NO1,0,0.42835194,5004 -174026,CCOC(=O)C1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.09963141,21296 -174027,COc1cc2c(c(OCC(=O)NC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.15326868,17545 -174047,COc1cccc(Sc2nc(-c3ccccc3)ncc2S(C)(=O)=O)c1,0,0.5749229,2482 -174058,O=C(O)c1cc(-c2ccccc2Cl)n(-c2ccc(F)cc2)n1,0,0.30400845,8837 -174077,Cc1nn(-c2ccc(Br)cc2)c(=O)c2ccccc12,0,0.54718477,2854 -174078,CC(C)N=C(Nc1cccnc1)c1ccccc1,0,0.2460335,11551 -174082,Clc1ccc(N2CC2c2ccncc2)cc1,0,0.29282776,9261 -174083,CNC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1,0,0.26061627,10791 -174087,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1,0,0.2744284,10081 -174100,Cc1ccc(S(=O)c2snnc2C)cc1,0,0.29717514,9091 -174103,Cn1cc(C(=O)c2ccccc2)cc1C=O,0,0.28057042,9783 -174113,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1,0,0.12424686,19621 -174121,O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1,0,0.39538416,5809 -174146,O=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1,0,0.23312439,12265 -174150,CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.4638575,4284 -174155,CC(C)C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.22873761,12535 -174163,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC,0,0.45824954,4406 -174164,COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.13080093,19113 -174166,COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.37618676,6361 -174175,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)Nc1ccccc1O,0,0.62793595,1767 -174177,O=C(Nn1cnc2ccccc2c1=O)c1ccc(Br)cc1,0,0.2136738,13354 -174180,CC(=O)Nc1ccc(S(=O)(=O)NC(CSc2ccc(C(=O)O)cc2[N+](=O)[O-])C(=O)O)cc1,0,0.13246255,18983 -174192,CSc1ncc(C(=O)Nc2cccc(C)c2C)c(C)n1,0,0.33372232,7710 -174208,COc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,0,0.41462436,5317 -174217,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.18054943,15589 -174225,COc1ccc(CNC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1,0,0.34059227,7479 -174231,COc1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c1,0,0.4706722,4134 -174258,Cc1ccc(S(=O)(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.39242312,5884 -174259,Cc1cccc(C)c1NC(=O)N1CC=CCC1,0,0.1242192,19624 -174265,Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1,0,0.58974963,2282 -174294,NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.25077966,11274 -174305,COc1cc(OC)c(OC)cc1/C=C1\SC(N2CCCCC2)=NC1=O,0,0.68845946,1200 -174329,CCN(CC)c1ccc(Nc2nc(Cl)ncc2Br)cc1,0,0.61666596,1896 -174338,COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.93735373,16 -174342,CCC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.37367,6423 -174373,CCc1ccc2oc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc(=O)c2c1,0,0.42707926,5030 -174384,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccccc3OC)S2)CC1,0,0.56316394,2645 -174396,Cc1ccc(-c2nnn3c2nc(NC(C)C)c2ccccc23)cc1,1,0.829636,272 -174404,CCc1nn(CC(=O)NCCC(C)C)c(=O)c2cc3c(OC)cccc3n12,0,0.1383301,18580 -174413,CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.3133818,8451 -174414,C=CCn1cnc2c(oc3ccccc32)c1=O,0,0.19914074,14308 -174431,Cc1ccccc1CN1CCC(CNC(=O)Nc2ccc(F)cc2F)CC1,0,0.18971656,14963 -174440,Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,0,0.28238562,9697 -174453,CCOCCCNC(=O)CCc1ccc(-n2cnc3cccnc32)cc1,0,0.13228376,18998 -174456,C[n+]1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1,0,0.6398513,1640 -174480,COc1cc(F)c(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.35170668,7109 -174518,CN(/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1,0,0.72730935,883 -174524,COC(=O)C1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2O1,0,0.26380944,10609 -174540,COCCCNC(=O)Cc1ccc(-n2c(C)nc3cccnc32)cc1,0,0.14504637,18127 -174561,COC(=O)C1CN(C(=O)COc2cc(C)cc(C)c2)c2ccccc2O1,0,0.23501606,12175 -174566,C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21,0,0.36002028,6852 -174571,CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1,0,0.7197502,942 -174577,Cc1n[nH]c(=O)c2c1nnn2Cc1ccccc1Cl,0,0.3074316,8702 -174578,Clc1cccc(Cn2ncc3ccccc32)c1,0,0.46449444,4269 -174591,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccc(F)c1,0,0.420197,5198 -174613,CCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.18029095,15613 -174643,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.18664484,15173 -174644,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.22602856,12684 -174655,COc1ccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2)cc1,0,0.7447585,747 -174661,CC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.20851466,13676 -174662,COc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1,0,0.6936155,1151 -174667,O=C(O)Cn1c(=O)c2cccn2c2ccccc21,0,0.1890204,15009 -174672,O=C(O)CN1CCN(Cc2cccc(Cl)c2)C1=O,0,0.13368255,18898 -174689,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.23544343,12152 -174693,COc1cc(C(=O)NCCOc2cc(C)cc(C)c2)cc(OC)c1OC,1,0.38357097,6132 -174713,COC(=O)C1CN(C(=O)C(C)Oc2cccc(C)c2C)c2ccccc2O1,0,0.27987918,9812 -174718,CSc1ncc(Cl)c(C(=O)Nc2c(C)cccc2C)n1,0,0.3144683,8410 -174719,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.29404396,9211 -174721,CCN(CC)CCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C,0,0.46691656,4205 -174727,Cc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.42133,5169 -174739,COc1ccc(CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1,0,0.35798472,6921 -174759,CC1(C)C(=O)N(c2ccccc2)C1c1ccccc1O,1,0.28638566,9536 -174764,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.27735165,9923 -174774,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1,0,0.42372265,5113 -174779,CCOC(=O)CSc1ccc(C(=O)NCCCN2CCOCC2)cc1[N+](=O)[O-],0,0.11778691,20081 -174781,CCn1cc(CCCC(=O)NCc2ccc(OC)cc2)c2ccccc21,0,0.40002486,5686 -174788,CC(C)CC(=O)/C(=C/c1ccc(N(C)C)cc1)n1cncn1,0,0.45286644,4506 -174808,Cc1cc2oc(C(=O)NCc3ccccc3)cc(=O)c2cc1C,0,0.33822867,7568 -174818,COc1ccc(Cl)cc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.44882497,4579 -174821,CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1,0,0.37188518,6467 -174843,CCN1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.12969437,19208 -174847,C[n+]1c2ccccc2nc2ccc(NCCO)cc21,0,0.47658128,4029 -174858,CCCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.32017177,8177 -174862,O=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1,0,0.31534296,8367 -174863,O=C(Cc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.39927036,5707 -174867,O=C(O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1,0,0.2677624,10403 -174876,CC(=O)c1cccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,0,0.14145182,18374 -174897,Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3Cl)c2n1,0,0.3843014,6111 -174905,COc1cc(OC)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(C)c2c1,0,0.30310583,8874 -174906,C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,0,0.6139135,1926 -174910,Cc1cccc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)c1,0,0.60815555,2016 -174919,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(C)cc1)NCC2,0,0.69720536,1122 -174953,Cc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1,0,0.4355629,4858 -174954,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3,0,0.07311688,22670 -174955,COc1cccc2[nH]c(C(=O)NCCc3ccccc3)cc12,0,0.34468362,7326 -174984,O=C(O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.088573,21923 -174993,Cc1c(C)c2c(OCC(=O)NCCCO)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.091277964,21787 -174999,CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.06636623,22937 -175032,Cc1nnc2sc(-c3ccc(N(C)C)cc3)nn2c1=O,0,0.20962739,13605 -175037,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(OC)c([N+](=O)[O-])c1)NCC2,0,0.7299748,856 -175039,COc1ccc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1,0,0.71125597,1014 -175048,COc1ccc(OC)c(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,0,0.17574069,15935 -175052,COCCCNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O,0,0.16268067,16860 -175058,COc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C,0,0.84362507,209 -175072,COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1,0,0.121551506,19827 -175074,Cc1ccc(-c2nc(=O)[nH]c3ccccc23)cc1,0,0.6517237,1542 -175078,Cn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.30466694,8813 -175092,Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1,0,0.27772617,9908 -175097,Cc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.33309957,7723 -175098,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)ccc1F,1,0.26035327,10803 -175101,Cn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.16300882,16831 -175106,COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC,0,0.50790006,3447 -175120,C=CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.7068876,1050 -175123,O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1O,0,0.6828074,1258 -175124,CC1CCN(CCc2nc3ccccc3[nH]2)CC1,0,0.1966629,14465 -175181,Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.40207985,5637 -175196,O=C1CSC(=Nc2ccc(F)cc2)N1,0,0.27932337,9835 -175210,NC(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1,0,0.44840336,4590 -175211,CCOc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1,0,0.7891345,472 -175218,CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)CC,0,0.7586328,663 -175225,O=C(N/N=C/c1ccc(O)cc1)c1cncc(Br)c1,0,0.55287486,2771 -175247,O=c1[nH]c(O)c(C=Nc2ccc(F)c(Cl)c2)c(=O)[nH]1,0,0.33615127,7637 -175254,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.2020661,14114 -175258,COc1ccccc1N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O,0,0.8275508,281 -175268,Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1,0,0.49281487,3710 -175281,CC(NCc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1,0,0.44242546,4709 -175289,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.31894538,8218 -175291,Cc1ccccc1CN1CCN(C(=O)c2ccco2)CC1,0,0.13723733,18662 -175294,O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1,0,0.3856481,6075 -175301,COc1cc(OC)c(OC)cc1CNCCc1cccc(F)c1,0,0.4600423,4364 -175303,CC1=C([N+](=O)[O-])C(c2ccc(O)c(O)c2)NC(=O)N1,0,0.24064209,11862 -175321,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1,0,0.25701776,10953 -175347,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1,0,0.20903954,13647 -175352,COc1cccc(CNCc2ccc(OC)c3ccccc23)c1OC,0,0.7681391,603 -175372,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.24510987,11610 -175395,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(C)CC1,0,0.09465406,21592 -175399,N#Cc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.149613,17797 -175400,CCN1CCN(c2ncnc3sc4c(c23)CCC(C)C4)CC1,0,0.43751535,4814 -175483,CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1,1,0.6367169,1678 -175489,COc1ccc2nc(NC(=O)c3ccccc3O)sc2c1,1,0.72558254,899 -175499,Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(F)cc3)sc2n1,1,0.87273985,121 -175521,CCn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.1897536,14960 -175527,COc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,0,0.15161876,17645 -175536,CC(C)NC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.1507004,17714 -175560,O=C(CSc1ccc(F)cc1)N1CCOCC1,0,0.07004621,22801 -175573,CC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl,0,0.5677625,2567 -175585,c1ccc2sc(C3CCNCC3)nc2c1,0,0.29642043,9118 -175613,O=C1CCN(Cc2ccc(Cl)cc2)N1,0,0.30689502,8718 -175630,CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.18727165,15124 -175637,Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.49404696,3684 -175640,Cn1c(-c2ccc(Cl)nc2)nc2ccccc21,0,0.48499382,3864 -175642,NC(=S)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.4261115,5058 -175650,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,0,0.32789952,7897 -175669,CC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O,0,0.7133906,997 -175674,Nc1ccc(S(=O)(=O)c2ccccc2)nc1,0,0.2876917,9480 -175684,Clc1ccc(-c2nnc(-c3ccccc3)o2)cn1,0,0.3174987,8282 -175690,COc1ccc(C(=O)C(O)C(c2ccc(C)cc2)N2CCOCC2)cc1OC,0,0.2731967,10152 -175691,Cc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1,0,0.26715058,10435 -175702,CNC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1C(F)(F)F,0,0.47386315,4071 -175720,Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1,0,0.5779062,2439 -175725,Cc1ccccc1C(=O)N1c2ccccc2OCC1C(C)(C)C,0,0.50119776,3560 -175729,COCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC,0,0.425868,5064 -175736,O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2ccccc12,0,0.6734632,1338 -175774,CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1,0,0.30312395,8873 -175779,O=C(c1ccccc1)C(O)C(c1ccccc1)N1CCOCC1,0,0.30695844,8715 -175826,Cc1nnsc1S(=O)c1ccccc1Cl,0,0.40218604,5634 -175841,CCCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.20915666,13641 -175846,Nc1c(-c2cccc(Cl)c2)cnn1-c1ccccc1,0,0.6051636,2060 -175850,N#CC/C(N)=N/Nc1nc2ccccc2nc1Cc1ccccc1,0,0.5887968,2297 -175872,CCCNC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.12632239,19470 -175876,C#CC(C)(C)NC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.47003788,4144 -175923,COc1ccc(C(CC(=O)N2CCN(C)CC2)NC(=O)C(F)(F)F)cc1,0,0.06302716,23034 -175950,COc1cccc(CN2C(=O)C(C)Oc3ccccc32)c1,0,0.36890858,6551 -175994,O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1,0,0.31337428,8452 -176055,O=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl,0,0.39022133,5941 -176079,COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1Cl,0,0.25460616,11067 -176095,C/[N+]([O-])=C/c1c(OCc2ccccc2)ccc2ccccc12,0,0.7170314,961 -176101,COc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,0,0.33038852,7811 -176105,COc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.21720989,13173 -176106,Cc1ccc(-c2ccnc3cc(C)nn23)cc1,0,0.25051302,11294 -176126,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,0,0.24500364,11613 -176130,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,0,0.37254724,6448 -176136,O=[N+]([O-])c1ccc(OCCn2cncn2)cc1,0,0.16155525,16953 -176152,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.099293604,21309 -176154,CCCCN1C(=O)C(O)(c2ccccc2)c2cc(Br)ccc21,0,0.43206498,4929 -176157,COc1ccc(Cl)cc1NCCC(O)c1ccc(F)cc1,0,0.5081694,3444 -176161,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.42240965,5145 -176181,O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-],0,0.25238067,11196 -176205,Cc1cc2nccc(-c3ccc(F)cc3)n2n1,0,0.2337269,12237 -176214,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.24738541,11482 -176224,C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1,0,0.22432801,12781 -176234,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.28044218,9788 -176246,O=[N+]([O-])/C(=C\Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1,0,0.51576525,3322 -176252,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1,0,0.30366167,8852 -176268,CN(C)CCCNC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1,0,0.14881562,17836 -176293,Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)O,0,0.34772024,7229 -176295,CNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.37200183,6462 -176296,C=CCn1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1=O,0,0.27032048,10284 -176303,C=CCn1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1=O,0,0.2879884,9464 -176324,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.52714735,3167 -176335,C=CCN1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.40509623,5544 -176348,CCNC(=O)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.19471185,14611 -176357,O=c1[nH]cccc1-c1nc2ccccc2[nH]1,0,0.36639035,6629 -176363,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3ccc(F)cc3)c2cc1C,0,0.6876804,1207 -176366,CC(=O)OCn1ncc(N2CCOCC2)c(Br)c1=O,0,0.33115664,7781 -176387,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1F,0,0.35532922,6989 -176397,CC1C(=O)N(Cc2ccccc2F)c2ccccc2N1C(=O)c1c(F)cccc1F,1,0.5353225,3031 -176405,C=CCn1cccc(C(=O)Nc2ccc(Cl)cc2)c1=O,0,0.25716516,10949 -176406,COC(=O)c1ccccc1CSc1nsc(C)c1C#N,0,0.42233515,5146 -176409,COC(=O)C(C)Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.5600875,2681 -176423,Cc1nn2c(-c3ccc(F)cc3)ccnc2c1Cl,0,0.38192526,6179 -176426,Cc1cc(C)c(S(=O)(=O)c2cccc(Br)c2C)c(Cl)n1,0,0.62684315,1780 -176431,C/C(Cn1ncc(N2CCOCC2)c(Cl)c1=O)=N\O,0,0.26017848,10811 -176452,Cc1ccc(/C=C2/NC(=O)[C@H](C)NC2=O)cc1,0,0.45257255,4512 -176463,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1,0,0.3661846,6636 -176464,COc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1[N+](=O)[O-],0,0.23304035,12269 -176471,COCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C,0,0.18794975,15076 -176479,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21,0,0.51901555,3293 -176481,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(C(=O)O)cc1,0,0.65665704,1482 -176482,Cn1c(CNc2ccc(Br)cc2)nc2ccccc21,0,0.54626405,2863 -176496,COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O,0,0.44504103,4658 -176502,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.3830242,6150 -176507,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C,0,0.11558604,20239 -176510,CN(C)c1nc(N(C)C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,0,0.55465496,2747 -176512,COc1cc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2cc1OC,0,0.35378996,7037 -176528,Nc1nnnn1/N=C/c1ccc(F)cc1,0,0.19264272,14748 -176537,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1OC,0,0.598227,2157 -176542,CC(=O)C(C(C)=O)C(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.2822994,9702 -176552,Cc1coc2cc3oc(=O)c(CCC(=O)NCC(=O)O)c(C)c3cc12,0,0.15156294,17649 -176577,O=C1CN(C(=O)c2cccc(F)c2)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.46244213,4312 -176584,O=C(O)[C@@H]1CC(O)CN1C(=O)CCc1c[nH]c2ccccc12,0,0.14795242,17892 -176585,COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(F)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.8214118,307 -176591,O=C1Nc2ccc(F)cc2C12OCCO2,0,0.22508025,12738 -176631,CCN(CC)c1nc(Oc2ccc(C(=O)NN)cc2)nc(Oc2ccc(C(=O)NN)cc2)n1,0,0.73452944,816 -176637,COc1ccc(Cl)cc1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.33964264,7519 -176638,Cn1c(NCCO)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.27350137,10133 -176643,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)ccc1O,0,0.7021428,1092 -176644,CC(c1ccccc1)c1nnc(NC(=O)Nc2ccccc2F)s1,0,0.34005013,7501 -176668,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c32)c1C,0,0.28495058,9588 -176674,CCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1,0,0.41770944,5248 -176677,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OCC)cc1,0,0.33972788,7517 -176694,COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)ccc1O,0,0.634246,1707 -176701,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC2,0,0.69779354,1116 -176715,COc1cc2c(cc1OC)-c1cc(Nc3ccc(C(=O)O)cc3)nc(=O)n1CC2,0,0.26002067,10824 -176717,Oc1cccc(/C=N/N2CCCCC2)c1O,0,0.34047416,7482 -176726,O=C(O)CC(NC(=O)c1cccc(F)c1)c1ccc(OC2CCCC2)cc1,0,0.12887542,19263 -176729,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1,0,0.32453492,8015 -176751,Cc1ccc2[nH]c(C)c(/C=C/c3cc[n+](C)cc3)c2c1,0,0.69723517,1121 -176756,COc1ccccc1Nc1nc(N(C)c2ccccc2)nc(N)c1[N+](=O)[O-],0,0.70653,1056 -176759,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.20720807,13758 -176764,COc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.43856534,4787 -176778,COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)c(OC)c1,0,0.45443004,4473 -176781,CN1C=Nc2cccc3cccc1c23,0,0.33597225,7641 -176784,COCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.22027805,13010 -176802,O=C(C(=O)N1CCCC1)c1c[nH]c2ccccc12,0,0.19292824,14723 -176826,Cc1cc(NC(=O)c2ccccc2C)n(-c2cccc(F)c2)n1,0,0.4586291,4396 -176832,Cc1cc(=O)[nH]c2nnc(-c3ccc(Cl)cc3)n12,0,0.2936382,9229 -176833,CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.41990793,5204 -176835,Cc1ccc(C)c(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1,0,0.272785,10174 -176836,COc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1OC(C)=O,0,0.86115783,156 -176839,CCCc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C,0,0.4395084,4768 -176845,COc1ccc(-c2noc(=O)n2Cc2ccccc2Cl)cc1,0,0.51662797,3315 -176847,CN(C)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.56693745,2584 -176849,CC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.104222074,20987 -176860,O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.46034566,4358 -176863,Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.13009742,19180 -176864,Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.29753622,9076 -176903,CCOc1ccc2[nH]c3c(NCCCOC)ncnc3c2c1,0,0.4917545,3725 -176910,CCOC(=O)N1CCN(C(=O)c2cc3cc(OC)c(OC)cc3[nH]2)CC1,0,0.1917387,14814 -176918,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.21501385,13298 -176920,Cc1ccc2[nH]c3ccccc3c(=O)c2c1,1,0.5335868,3059 -176922,NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,0,0.30984378,8595 -176934,O=C(O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.45850173,4398 -176956,Cc1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1C,0,0.59233284,2243 -176967,COc1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.6227574,1833 -176979,COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.20838743,13683 -176981,COc1ccc(C)cc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.27379015,10110 -176989,C=CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.6195469,1869 -176990,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)NCC(C)O)c(C)c32)c1C,0,0.28792605,9468 -177014,N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccccc1,0,0.70118713,1102 -177027,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.08939091,21879 -177031,CCOC(=O)Cn1ncc2c3ccccc3n(CC(=O)OCC)c2c1=O,0,0.1744987,16029 -177038,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1,0,0.16632843,16620 -177055,O=C(NCCCO)c1cc2c(cn1)[nH]c1ccccc12,0,0.30106658,8945 -177064,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,0,0.41667202,5278 -177079,CC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.3607023,6827 -177080,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NNC(=O)CCC(=O)O)cc12,0,0.40111512,5661 -177084,C=CCN1C(=O)N(CC=C)c2cccc3cccc1c23,0,0.60809076,2019 -177098,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NC(C)C)cc1,0,0.5029479,3529 -177103,CCOc1ccccc1Nc1ncnc2ccc(Br)cc12,0,0.73662996,801 -177107,Cc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,0,0.5278136,3153 -177109,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(F)ccc2N1,0,0.37581447,6371 -177133,CC(=O)Oc1cc(O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2=O,0,0.32022294,8172 -177141,O=C(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.23634297,12106 -177144,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.22814304,12565 -177158,CC(C)Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.23571181,12139 -177168,CC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1,0,0.26967856,10315 -177172,CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.1411998,18396 -177184,COc1cc(-c2nnn(Cc3ccccc3C)n2)cc(OC)c1OC,0,0.3999622,5690 -177185,CC(C)(C)c1ccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)cc1,0,0.28554562,9564 -177187,O=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.51169306,3394 -177195,Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.8141357,342 -177196,CC(C)N1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.28540558,9573 -177204,COc1ccc(OC)c(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.34022948,7493 -177208,Nc1nc(NCCO)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.41606855,5286 -177215,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12,0,0.49878576,3602 -177219,CCc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.33168465,7764 -177222,CCCN1Cc2cccc(C(=O)NCCc3cccc(C)c3)c2C1=O,0,0.20011832,14229 -177239,Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.6222991,1837 -177259,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)c(OC)c1,0,0.66134727,1446 -177273,CCOC(CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1)OCC,0,0.2783956,9884 -177284,O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.24114074,11827 -177291,CCCN1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.2663417,10477 -177305,NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.07374015,22639 -177312,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1oc(=O)c1ccccc12,0,0.5272018,3165 -177334,COc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1,0,0.38763726,6018 -177337,CCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.2932056,9245 -177345,COc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1,0,0.9284055,22 -177348,CCN(CC)CCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.19735947,14408 -177375,CCOc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)cc1,0,0.35377786,7038 -177376,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc21,0,0.26300234,10656 -177402,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1F,0,0.13439327,18845 -177408,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.14950497,17806 -177409,O=C(Nc1ccc(F)cc1)c1cccc(C(=O)Nc2ccc(F)cc2)c1,0,0.5295499,3124 -177428,O=C(O)Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21,0,0.38407457,6117 -177445,COc1cc2c(cc1OC)CN(Cc1ccc(F)cc1)CC2,0,0.51761633,3306 -177447,C/C(=N\NC(N)=S)C1=CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C,0,0.7310295,844 -177453,CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.23330982,12253 -177455,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NNC(=O)CCCC(=O)O)cc12,0,0.38070965,6212 -177461,CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,1,0.77397376,560 -177467,COc1ccc(OC)c(Nc2c3c(nc4ccccc24)CCC3)c1,1,0.7730212,566 -177474,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(Br)cc1,0,0.36180955,6771 -177481,COc1ccccc1N=Nc1c(C)n[nH]c1C,0,0.40439227,5562 -177508,CCCN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1,0,0.37634885,6358 -177515,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(Br)cc2)CCC1=O,0,0.29468197,9179 -177516,COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC,0,0.30379298,8848 -177519,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1CCO,0,0.17823842,15766 -177528,CC(C)CN1CCC(=O)N(CCO)CC1,0,0.20686212,13782 -177531,Cc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1,0,0.6330524,1719 -177542,O=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1,0,0.4007837,5671 -177561,CC(C)CN1CCC(=O)N([C@H](COc2ccccc2)c2ccccc2)CC1,0,0.39681977,5768 -177563,CC(C)C[C@@H](COc1ccccc1)N1CCN(CC(C)C)CCC1=O,0,0.24848856,11413 -177564,CC(C)CN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.19952033,14280 -177569,CN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.15515658,17417 -177571,O=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.38668084,6045 -177584,CC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.45772266,4416 -177587,O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)Cc1ccccc1,0,0.3000155,8987 -177603,C=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.31754312,8277 -177620,COc1cc2c(cc1OC)CN(C(=O)Cc1ccccc1)CC2,0,0.26999652,10304 -177663,COc1ccc(/C=C2/C(=O)C(C)(C(C)C)CCC2C)cc1,0,0.6113105,1959 -177665,CCCCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.37958127,6243 -177695,Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1C,0,0.2925317,9274 -177723,Cc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.6159093,1907 -177736,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC(C)CC)cc1,0,0.23547974,12151 -177761,Cc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,0,0.52793276,3148 -177772,O=C1NC(=O)/C(=C/c2ccccc2Cl)N1,0,0.55165726,2788 -177775,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.59902996,2147 -177784,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.15060918,17721 -177790,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1OC,0,0.2977468,9068 -177792,Cc1ccccc1Cn1nnc(-c2ccc(F)cc2)n1,0,0.29115295,9338 -177793,COCc1cc(C)nc(SCc2ccccc2Cl)c1C#N,0,0.6544784,1508 -177802,CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1,0,0.29609168,9130 -177803,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1F,0,0.32489926,8005 -177823,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O,0,0.903419,51 -177830,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1OC,0,0.62107545,1856 -177831,CCN(CC)S(=O)(=O)c1cccc(N=Nc2sc(N)nc2C)c1,0,0.21228285,13442 -177839,COc1cc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br,0,0.28710866,9504 -177863,CCOCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.2036321,14015 -177866,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,0,0.28309464,9663 -177872,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Br,0,0.33954436,7523 -177876,Cc1cc(C(=O)Nc2ccccc2Cl)n(-c2ccccc2)n1,0,0.6195023,1870 -177881,COc1cccc(NC(=O)c2cncs2)c1,0,0.21550566,13270 -177888,O=C(c1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O,0,0.6734913,1337 -177899,COc1cccc(C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC)c1,0,0.23330453,12254 -177908,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3[C@@H]1O,0,0.45546404,4454 -177919,COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.26251566,10685 -177934,CCCCC(=O)NNC(=O)N1c2ccccc2Sc2ccccc21,0,0.28000554,9804 -177964,COc1cc(/C=N/NC(=O)c2ccncc2)cc2c1OCO2,0,0.33978868,7516 -177966,CCC(C)NC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.26038104,10802 -177967,CCOCCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,1,0.33997625,7507 -177970,Cc1cc(C)c(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1C,0,0.36749223,6602 -177989,COc1ccccc1CNc1ncccc1[N+](=O)[O-],0,0.26634127,10478 -178002,COc1ccc(N2CCN(CC(O)COc3ccc(C)c(C)c3)CC2)cc1,0,0.37973228,6235 -178004,O=[N+]([O-])c1cccc(/C=C/c2ccc3cccc(O)c3n2)c1,0,0.8561593,174 -178005,COc1ccc(N2CCN(CC(O)COc3cc(C)cc(C)c3)CC2)cc1,0,0.40122727,5659 -178007,COc1ccc(/C=C/c2ccc3c(Br)ccc(O)c3n2)cc1,1,0.9313881,20 -178008,COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.3834579,6135 -178017,O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1O,0,0.40432692,5563 -178022,N#Cc1c(N)c2ccccn2c1C(=O)c1ccc(Br)cc1,0,0.68984437,1184 -178024,CCn1c(=O)c2cc(C(=O)NCCCOC)sc2c2ccccc21,0,0.3410487,7469 -178066,COc1ccc2c(c1OC)C(=O)N(c1cccc(/C=C/C(=O)O)c1)C2,0,0.3787695,6267 -178084,O=C(O)c1cccc(N2C(=O)CSC2c2ccccc2)c1,0,0.15753418,17248 -178087,CCOC(CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12)OCC,0,0.62681204,1781 -178100,CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.10972264,20652 -178101,CCCCN(C)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.1863283,15197 -178127,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N2CCCCC2)cc1,0,0.1874464,15108 -178131,CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1O,1,0.7662051,617 -178155,COc1ccc(OCCCn2ccnc2)cc1,0,0.23105693,12409 -178164,Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1,0,0.43615702,4848 -178171,O=[N+]([O-])c1ccc(/C=N/Nc2ccccn2)cc1,0,0.3226768,8080 -178178,CCCCN(C)C(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.12944925,19219 -178180,CCc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.38683924,6038 -178196,Cc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13891162,18533 -178205,CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN(C)C)ccc3n2)CC1,0,0.54866636,2824 -178236,COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)c(OC)c1,0,0.08815424,21952 -178256,CC1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1,0,0.7476746,730 -178262,O=C1CCC([N+](=O)[O-])C(c2ccccc2F)N1,0,0.10953881,20673 -178274,Cc1cc(C)cc(N2C(N)=NC(N)=NC2c2cccc(Cl)c2)c1,0,0.6738628,1336 -178276,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.18703954,15143 -178278,NC(=S)NN=C(c1ccccc1)c1ccccc1,0,0.36601165,6644 -178284,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1C(F)(F)F,0,0.22610557,12680 -178310,CN(C)c1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.8350987,243 -178326,Cc1ccc(N2C(=O)c3ccccc3C2=O)nc1,0,0.34298125,7396 -178337,Cn1c(/C=C/c2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O,1,0.8556193,176 -178340,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1F,0,0.1733028,16106 -178344,CC1=CCC2C(=O)N(c3ccc(C(=O)Nc4ccccc4Cl)cc3)C(=O)C2C1,0,0.3269548,7928 -178351,CC12CC(O)C3c4ccc(O)cc4CCC3C1CC/C2=N\O,0,0.64117366,1624 -178356,COc1ccc(NC(=O)Nc2cccc(C)n2)c(OC)c1,0,0.1971865,14423 -178366,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c(Cl)c1,0,0.41866082,5224 -178397,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1,1,0.60705763,2040 -178409,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cccs1,0,0.15709986,17282 -178411,COc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1,0,0.35830373,6905 -178414,COc1ccc(N2CCN(CCNC(=O)Nc3ccc(C)cc3Cl)CC2)cc1,0,0.25544327,11025 -178420,Fc1cc(F)nc(NCc2ccccc2)n1,0,0.34750992,7240 -178428,CC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.2408135,11844 -178436,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2Cl)cc1,0,0.31503165,8392 -178437,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1,0,0.289476,9398 -178443,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl,0,0.18545158,15255 -178445,COc1ccccc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.2794289,9829 -178466,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.27020007,10290 -178475,CC1=C(C(N)=O)C(c2ccccc2F)n2nc(CCCO)nc2N1,0,0.19977924,14253 -178512,CCCN(CCC)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.21262605,13415 -178517,COc1ccc(Cn2nnc3c(C)n[nH]c(=O)c32)cc1,0,0.26401076,10599 -178522,COCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O,0,0.052406073,23287 -178530,CC(=O)NCCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.31450552,8408 -178544,CC(C)OCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.23538531,12156 -178545,Cc1ccc(CNC(=O)CCCC(=O)c2ccccc2)cc1,0,0.21343784,13375 -178551,Cc1ccc(Cl)c(OCCCCN2CCC(C)CC2)c1,0,0.3149402,8395 -178555,CCCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.45373097,4487 -178557,CCCCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccccc1,1,0.5405824,2946 -178563,Fc1cccc(F)c1CN1CCN(c2ccc(Cl)cc2)CC1,0,0.34548783,7305 -178568,O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)cc1,0,0.635066,1699 -178571,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1C,0,0.50828993,3441 -178583,Cc1ccc(-c2onc3ccc(Br)cc23)cc1,0,0.68881935,1196 -178586,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)C1,0,0.38213935,6173 -178600,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Br)cc2)cc1,0,0.19315119,14708 -178604,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.26722538,10428 -178605,COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)cccc2C)cc1,0,0.17995793,15635 -178619,O=C(O)c1cccc2c1-c1ccccc1/C2=N\Nc1ccccc1,0,0.68446857,1234 -178623,CC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1,0,0.58251077,2393 -178650,CSc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.20813322,13698 -178657,CCc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.10087208,21199 -178665,Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.8703768,131 -178674,COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1OC,0,0.22836167,12557 -178693,CSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.2599421,10831 -178695,O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2ccccc2)CC1,0,0.2000073,14242 -178711,COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=O)oc12,0,0.32199025,8105 -178714,Cc1cc(C)c(S(=O)(=O)NCCc2ccncc2)c(C)c1,0,0.22435293,12779 -178734,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.21530871,13283 -178744,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC,0,0.31711096,8297 -178745,COc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1,0,0.34419626,7346 -178747,O=C(O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.76686025,609 -178748,Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCCOC(C)C)CC(C)(C)CC3=O,0,0.21229976,13438 -178764,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.24706972,11499 -178778,COc1ccc(OC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.21330784,13383 -178784,CC(=O)N1CCC(N(CCCOC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.06955497,22820 -178789,CCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.37477866,6394 -178800,O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1Br,0,0.39047584,5939 -178813,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.20902066,13650 -178826,O=C(CCCC(=O)c1ccccc1)Nc1ccc(O)cc1,0,0.21108979,13516 -178829,COc1ccccc1-c1c(C)nn2c(N3CCOCC3)cc(C)nc12,0,0.5006012,3572 -178839,CCc1cccc(NC(=S)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.091454744,21775 -178847,C=CCSc1ncccc1C(=O)NCCc1ccccc1,0,0.16205896,16907 -178849,CCC(C)N1C(=O)CCC1C(=O)NCCc1ccc(Cl)cc1,0,0.06754587,22897 -178853,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCC(C)C,0,0.081757315,22268 -178855,COc1ccccc1N1C(=O)N(CC(=O)C(C)(C)C)c2ccccc2S1(=O)=O,0,0.20662697,13796 -178869,Cc1ccc(CNC(=O)c2nccnc2C(=O)O)cc1,0,0.078367196,22445 -178882,O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(O)c([N+](=O)[O-])c1,0,0.48995686,3757 -178896,Cc1c(NC(=O)c2cccnc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.12723927,19404 -178897,CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1,0,0.21615489,13239 -178903,CCOC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.14811419,17883 -178904,NNC(=O)c1ccc(COc2ccc(Br)cc2)o1,0,0.40551162,5536 -178921,COc1cc(NC(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC,0,0.4378881,4802 -178922,Cc1cccc(CCNc2nc3ccc(C)cc3n3cnnc23)c1,0,0.5621732,2655 -178935,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.30056837,8964 -178944,COCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.2087472,13670 -178962,COc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC,0,0.19841407,14350 -178980,O=C(CCCC(=O)c1ccccc1)NCc1ccccc1,0,0.31898478,8216 -178995,COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.29216784,9289 -179013,COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(F)c1)CC2,0,0.27497575,10051 -179018,COc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1,0,0.37940967,6246 -179021,COc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.20595378,13853 -179027,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CO,0,0.24925414,11370 -179037,COc1ccc(-n2cc(-c3ccccc3)c3c(NCCOCCO)ncnc32)cc1,0,0.67583835,1315 -179053,COc1cccc(C2C(C(C)=O)=C(C)Nc3ncnn32)c1,0,0.18982333,14955 -179059,CC(C)CN(CCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C,0,0.09130554,21785 -179064,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1Cl,0,0.4085499,5472 -179066,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S,0,0.82659936,288 -179071,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.18146011,15523 -179074,COc1ccc(C(CC(=O)Nc2cc(C)ccn2)N2Cc3ccccc3C2=O)cc1,0,0.25534147,11030 -179081,CC(=O)c1cccc(NC(=O)CC(C)n2ccnc2)c1,0,0.12929738,19231 -179098,CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=O)N1CCOC,0,0.086676225,22028 -179102,CC1CC(C)CN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)C1,0,0.26613525,10486 -179106,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccccc1F,0,0.26150152,10739 -179138,CC1(C)CC(NCc2cccc([N+](=O)[O-])c2)CC(C)(C)N1,0,0.20245218,14090 -179141,Cc1cc(C)cc(OCCNC(=O)c2ccc(Br)cc2)c1,0,0.32850003,7875 -179149,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1C,0,0.4000563,5683 -179171,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)SC1=S,0,0.6618853,1441 -179182,CCOc1ccc(S(=O)(=O)c2c[nH]c3ccccc3c2=O)cc1,0,0.39865217,5721 -179194,Cc1cccc(C)c1Nc1ncnc2ccccc12,0,0.5802454,2416 -179195,CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCN1CCOCC1,0,0.6155083,1912 -179206,CSCCC1NC(=S)N(Cc2ccccc2)C1=O,0,0.15430798,17478 -179244,CCC(CC)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.18668397,15169 -179245,COCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.15224554,17610 -179259,Cc1c(Cl)ccc(S(=O)(=O)Nc2cccnc2)c1Cl,0,0.4303521,4966 -179260,CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1,0,0.4797377,3972 -179267,Cc1ccc(-c2nn(CCC(N)=O)c(=O)c3ccccc23)cc1,0,0.23481768,12187 -179293,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cc(F)ccc1F,0,0.17917787,15695 -179299,CCOc1ccc(CSc2nc(C)cc(COC)c2C#N)cc1OCC,0,0.72555965,900 -179302,CCOc1ccc(/C=N/Nc2ccccc2)cc1,0,0.482385,3912 -179307,CC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1,0,0.2753074,10033 -179308,CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.43414173,4882 -179323,CCOCCCNC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.06992202,22809 -179339,Cc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.28904775,9415 -179343,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cc(C)cc(C)c1)OC,0,0.24136212,11813 -179362,COc1ccc(OC)c(CNC(=O)C2CCC(=O)N2C(C)C)c1,0,0.084995076,22099 -179369,COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1,0,0.60472316,2071 -179382,CCc1nc2ccc(Cc3ccc4nc(CC)[nH]c4c3)cc2[nH]1,0,0.79824275,424 -179388,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.26482156,10563 -179402,CCOCCCNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.18900509,15011 -179414,COCCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.07835647,22446 -179420,CCOC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.31354368,8444 -179421,Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C,0,0.62906206,1755 -179424,CCOC(=O)/C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(\C)O,1,0.74342096,761 -179425,Cc1ccccc1SCC(=O)N/N=C/c1ccc(F)cc1,0,0.5263136,3174 -179450,CCCCCCCC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.37795377,6302 -179457,Cc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1,0,0.18204445,15484 -179458,Oc1ccc(N=Nc2ccccc2C(F)(F)F)c2cccnc12,0,0.76828915,602 -179477,C#CCn1c2ccccc2c2nc3ccccc3nc21,0,0.8536424,179 -179482,Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc12,0,0.70733005,1049 -179489,COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2ccccc2OC)cc1,0,0.7291749,865 -179491,O=C(O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.5597772,2687 -179496,CCN(CC)C(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.17524733,15973 -179510,COc1ccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1,0,0.4368325,4828 -179515,Cc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1,0,0.39426056,5841 -179521,O=C(O)c1ccc(Cn2cnc3cccnc32)cc1,0,0.16290386,16840 -179522,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.41133454,5410 -179533,CCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.3036038,8854 -179575,CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.20753644,13735 -179585,COc1cc(CCC(=O)Nc2cnc3ccccc3c2)cc(OC)c1OC,0,0.5625613,2652 -179596,COc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1,0,0.5252611,3193 -179609,Oc1ccc(C=NCCc2ccccc2)cc1,0,0.39968967,5696 -179621,Cc1cccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.21974093,13056 -179638,C=CCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.10563866,20907 -179646,COc1ccc(CCNC(=O)CCc2cn(C)c3ccccc23)c(OC)c1,0,0.24437973,11642 -179647,Cc1ccc(C2=NN(CC(=O)NCCN(CC(C)C)CC(C)C)C(=O)CC2)cc1,0,0.068438426,22868 -179649,O=C(NCCc1ccccc1)C1CCC(=O)N1C1CCCC1,0,0.07274977,22681 -179651,COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC,0,0.13551968,18769 -179653,COCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.05380581,23266 -179660,C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1,0,0.13808635,18599 -179681,COc1ccccc1C1CC(c2ccccc2)=NN1C(=O)c1ccccc1,0,0.62340605,1822 -179689,Cc1ccc(CS(=O)(=O)CCC(=O)NCCc2ccccc2)cc1,0,0.1120273,20483 -179707,COC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.11660839,20167 -179715,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(=O)CC)ccc21,1,0.2538336,11112 -179721,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2C,0,0.18939182,14983 -179747,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC2)c1,0,0.12183652,19801 -179807,COc1ccccc1/C=C(\C)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.526049,3177 -179819,Cc1ccccc1NC(=O)CCCC(=O)c1ccccc1,0,0.14109534,18405 -179829,Cc1cc(C)cc(OC(=O)COc2ccccc2C)c1,0,0.390632,5933 -179845,CCCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,0,0.21321374,13388 -179854,COc1ccccc1-n1cc(-c2ccc(Br)cc2)[nH]c1=S,0,0.68222165,1260 -179859,COc1ccc(-c2ccc(=O)n(Cc3cccc(Cl)c3)n2)cc1,0,0.5884585,2305 -179866,O=C(N/N=C/c1cccc2ccccc12)c1ccccc1Cl,0,0.6661364,1400 -179870,Cc1ccccc1NC(=O)CCOc1ccccc1,0,0.1603171,17057 -179872,CCOc1ccc(C=NCC(O)c2ccccc2)cc1,0,0.42446837,5098 -179874,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1F,0,0.14811116,17884 -179880,CCOc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1,0,0.2524007,11195 -179885,COc1ccc(Br)cc1C(=O)N/N=C/c1cccnc1,0,0.441921,4718 -179890,COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.47130707,4116 -179898,Nc1ccc2oc(=O)c(-c3ccccc3)cc2c1,0,0.76283723,643 -179903,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Br)c1,0,0.44861707,4585 -179918,CCc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)cc1,0,0.318809,8229 -179920,CCOC(=O)CN1C(=O)/C(=C/c2c(F)cccc2Cl)Oc2ccccc21,1,0.71080065,1020 -179929,COc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.15407814,17492 -179934,Cc1ccc(C)c(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.21298504,13399 -179939,COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12)C(C)C,0,0.06292597,23039 -179945,COc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1,0,0.34216976,7423 -179950,COc1cccc(-n2cc(C(=O)NC(C)C)c3ccccc3c2=O)c1,0,0.4073104,5496 -179973,CCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.35869524,6890 -179977,CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc(Br)c2)cc1,0,0.24669401,11521 -180000,CCCN(CCC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.39311874,5863 -180002,O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F,0,0.23296429,12273 -180004,COn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.46756062,4193 -180010,Cc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1C,0,0.36082903,6819 -180045,Cc1ccc2cccc(OCc3cccc([N+](=O)[O-])c3)c2n1,0,0.64765525,1570 -180048,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.37797397,6301 -180056,O=C(CCSCc1ccccc1F)NCc1ccc(F)cc1,0,0.26702094,10441 -180067,Cc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)NC(C)(C)C)c2c1,0,0.37852296,6279 -180086,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl,0,0.23774603,12032 -180107,C/C(=C\c1cccc(Cl)c1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.69011635,1179 -180137,CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.13836731,18578 -180140,Cc1ccc2c(c1)S/C(=C\c1cccc[n+]1C)N2CCO,0,0.65273863,1526 -180144,COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN(C)C,0,0.3203177,8168 -180155,CC(=O)Nc1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.129854,19193 -180176,CCOc1cnn(-c2ccccc2)c(=O)c1Cl,1,0.32008243,8181 -180177,CCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12,0,0.31887415,8224 -180182,Cc1cc(C)cc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.108125925,20755 -180188,O=C(CNC(=O)c1ccccc1F)c1ccc(Br)cc1,0,0.28165185,9729 -180189,N#Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.0643094,22996 -180191,COc1ccc(/C=N/NC(=O)c2ccc[nH]2)cc1,0,0.31117266,8541 -180193,Fc1cccc(Cl)c1COc1ccc(-c2nnco2)cc1,0,0.338639,7557 -180196,FC(F)(F)c1ccc(NC2=NCCCS2)cc1,0,0.20364057,14014 -180206,CC(=O)Nc1ccccc1OCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.4405961,4742 -180220,Clc1ccc(CNc2ncccn2)cc1,0,0.27594882,9999 -180234,COc1cccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.19581524,14537 -180251,CC(C)NC(=S)N1CCCN(c2ncccc2[N+](=O)[O-])CC1,0,0.17536926,15963 -180254,O=C(c1ccccc1)C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.08866762,21918 -180287,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,0,0.68944937,1188 -180295,COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.44076177,4739 -180297,Cc1cc(C)c(C#N)c(OCC(=O)Nc2ccccc2)n1,0,0.3491988,7182 -180313,Cc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1,0,0.20313118,14054 -180317,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Br)cn2)CC1,0,0.1629795,16835 -180319,COc1cc(C(=O)Nc2ccccc2N2CCCCC2)cc(OC)c1OC,0,0.69080484,1171 -180333,COc1ccc(NC(=O)CN(C)C(=O)CCc2ccccc2)cc1,0,0.117497355,20105 -180351,CCOc1ccccc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.18332459,15395 -180376,O=S(=O)(NCC1CC1)c1cc(Cl)cc(Cl)c1,0,0.3524494,7082 -180380,Cn1c(Nc2ccccc2)cc(=O)n(C)c1=O,0,0.21350864,13370 -180415,O=C(Nc1ccc(F)cc1)c1cccnc1Oc1ccccc1,0,0.37373245,6420 -180417,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F,0,0.09556185,21547 -180421,CNC(=O)c1ccccc1Sc1cccc2cccc(C(=O)O)c12,0,0.27330756,10146 -180445,N=c1sccn1Cc1ccccc1F,0,0.1677778,16516 -180456,O=C(NCC(F)(F)F)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.30937147,8621 -180462,O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.116124086,20207 -180467,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3OC(F)F)ccc12,0,0.5679288,2565 -180480,O=C1OC(CO)CN1Cc1ccccc1,0,0.19565816,14546 -180490,Fc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.31163785,8512 -180499,Cc1c(NC(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.19196966,14796 -180504,CCOc1ccccc1NC(=O)N1CCCN(c2ncccc2C#N)CC1,0,0.15786172,17226 -180515,NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.29413968,9206 -180530,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.37837496,6287 -180531,O=C(CNC(=O)c1cncc(Br)c1)Nc1ccc(F)c(F)c1F,0,0.13855861,18560 -180537,COc1ccc(OC)c(NC(=O)CN2CCc3ccccc3C2)c1,0,0.27960187,9822 -180548,O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34,1,0.7065344,1055 -180567,Cc1cc(C(=O)N(C)Cc2c(F)cccc2Cl)c2ccccc2n1,0,0.61378276,1927 -180577,O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl,0,0.28301036,9669 -180591,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC)nnc12,0,0.15793051,17221 -180600,O=C(O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.22149454,12943 -180616,CC1CCCN(C(=O)COC(=O)Cc2c(F)cccc2Cl)C1,0,0.028655026,23520 -180625,O=C1c2ccccc2C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN12,0,0.501789,3553 -180632,Clc1ccc(NC2=NCCCS2)cc1Cl,0,0.38175666,6184 -180664,CC1(C)CC(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1,0,0.24642973,11529 -180666,COc1cc(C(=O)NCc2ccncc2)cc(Br)c1OCc1ccccc1,0,0.57383823,2496 -180674,COc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.26903823,10346 -180688,CCc1ccc2[nH]c(C(=O)N(C)c3ccc(F)cc3F)cc2c1,0,0.5396742,2961 -180706,COc1ccc(N2C(=O)CSC2c2ccccc2)cc1,0,0.32804993,7891 -180708,CC(=O)NNS(=O)(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.4528504,4508 -180740,CC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.24403127,11661 -180744,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,0,0.3526084,7078 -180759,CC1=C(C)CC(C(=O)NCc2c(F)cccc2Cl)C(C(=O)O)C1,0,0.17715628,15834 -180760,CCOC(=O)c1cnn(C)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.25254613,11186 -180763,Cn1c(O)c(C=Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.5119555,3387 -180789,O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccccn2)s1,0,0.5507121,2797 -180792,CC1CN(C(=O)Cn2c(=O)oc3ccccc32)CC(C)O1,0,0.08444066,22140 -180793,CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3,0,0.48765317,3802 -180804,Cc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.2975765,9074 -180828,CCCCCOc1ccc(C(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.20066436,14192 -180832,O=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.15106359,17688 -180854,Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1,0,0.06390901,23005 -180862,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(C)c3ccccc3)C2=O)cc1,0,0.11829567,20051 -180866,COc1ccc(CCNCC(O)COc2c(C)cccc2C)cc1OC,0,0.43052804,4962 -180877,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.34860113,7205 -180885,CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.22159128,12939 -180898,O=C(Nc1ccccc1C(F)(F)F)c1ccsc1,0,0.23224598,12327 -180915,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl,0,0.360776,6823 -180918,COc1ccc(CN2C(=O)CNC2=S)cc1,0,0.16387936,16767 -180923,COc1ccc(CCNC(=O)CCc2ccsc2)cc1OC,0,0.1312846,19069 -180925,O=C(NCC1CC1)c1ccccc1Cl,0,0.18600042,15225 -180942,O=C1NC2(CCCCCC2)C(=O)N1Cc1cccc([N+](=O)[O-])c1,0,0.14262989,18301 -180978,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(COc2ccccc2)cc1,0,0.61188895,1949 -180979,COCCNC(=O)CSc1ccccc1C(=O)NC1CCSc2ccccc21,0,0.10727679,20807 -180994,O=C(NCC(O)c1ccccc1)Nc1cccs1,0,0.24808384,11436 -180995,Fc1ccc2nc3c(nc2c1)CCCC3,0,0.46459746,4265 -181006,CCCCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.3546298,7008 -181021,COc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1,0,0.29641885,9119 -181026,Cc1cnc(NC(=O)Nc2ccccc2)c(C)n1,0,0.2245893,12765 -181037,O=C(NOC(=O)c1c(F)cccc1Cl)c1ccc(Cl)c(Cl)c1,0,0.4056375,5532 -181038,CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1,0,0.12552898,19523 -181062,COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC,0,0.5942362,2220 -181102,Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1,0,0.20309348,14059 -181115,O=C(NCc1ccccc1Cl)c1cnc2ccccc2n1,0,0.29505515,9163 -181117,Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O,0,0.2377548,12030 -181121,O=C(c1ccc(Cl)cc1)N1CCOc2ccccc21,0,0.40806243,5476 -181137,CC(C)CN(CC(C)C)C(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.11919418,19985 -181146,CCOC(=O)c1oc2ccccc2c1CN1CC(C)OC(C)C1,0,0.28148478,9737 -181157,O=[N+]([O-])c1ccccc1/C=N/OCc1ccccc1,0,0.31778756,8266 -181161,CCN(CC)CC(=O)N1c2ccccc2Sc2ccccc21,0,0.31840461,8242 -181171,COc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(OC)c1,0,0.07025884,22797 -181174,O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.50974107,3423 -181186,N#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O,0,0.08565379,22074 -181188,COc1ccccc1NC(=O)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.5446721,2885 -181197,CC1CCN(C(=O)CC(NC(N)=O)c2ccccc2Cl)CC1,0,0.06205938,23064 -181201,Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1,0,0.75545067,682 -181214,O/N=C(\CN1CCCCC1)c1ccccc1,0,0.26935694,10335 -181235,Cc1ccc(C)c(NC(=O)Cc2nc(CNCC(C)C)cs2)c1,0,0.28423062,9612 -181250,COc1ccccc1OCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.11544961,20254 -181280,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccccc1F,0,0.43299225,4908 -181281,Cc1ccc(CNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.43981254,4761 -181284,CCOc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.12833218,19308 -181293,Cc1ccccc1S(=O)(=O)Nc1ncnc2ccccc12,0,0.35828137,6906 -181313,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1ccccc1F,0,0.4001145,5679 -181319,Cc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1,0,0.16750763,16536 -181339,COc1ccc(Br)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1,0,0.40929407,5460 -181343,COc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1,0,0.5937213,2224 -181346,Cc1ccnc(NC(=O)c2cc(F)c(F)cc2Cl)n1,0,0.23604985,12121 -181352,Cc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1,0,0.14126532,18390 -181371,Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)N(C)C,0,0.7411008,772 -181372,COc1cc(Cl)c(C)cc1NC(=O)CN1CCCCCC1,0,0.25274327,11176 -181374,O=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br,0,0.3191833,8212 -181391,O=C(O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.13450508,18835 -181394,FC(F)Oc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.3836092,6129 -181399,COc1cccc(C(=O)NC(C)c2cccc3ccccc23)c1OC,0,0.5694985,2541 -181408,CCOc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1,0,0.63091797,1740 -181423,Cc1ccc(C(CC(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.091648415,21768 -181443,CN(C)S(=O)(=O)c1cccc(COc2ncnc3c(Cl)cc(Cl)cc23)c1,0,0.32461455,8014 -181465,O=[N+]([O-])c1cccc(NNS(=O)(=O)c2ccccc2F)c1,0,0.23909037,11945 -181470,CC(CC(=O)Nc1ccccc1)NCCCN1CCCC1=O,0,0.06993821,22808 -181491,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCNC(=O)c1ccco1,0,0.07900334,22408 -181504,COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1OC,0,0.37671122,6343 -181510,CCOc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OCC)cc1,0,0.32419047,8022 -181520,N#Cc1ccc(COC(=O)c2cnc3ccccc3n2)cc1,0,0.2835529,9642 -181524,O=C(Cc1ccsc1)Nc1cc(F)ccc1F,0,0.21108583,13517 -181543,CCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.44679293,4625 -181551,COc1ccc(NC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.20448461,13955 -181555,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1F,0,0.0968581,21470 -181571,CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(C)CC1,0,0.21213534,13455 -181585,O=C(COc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21,0,0.2154749,13273 -181592,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1,0,0.6340597,1709 -181600,O=C(O)c1cc2c(cc1NC(=O)c1ccccc1C(F)(F)F)OCCCO2,0,0.30272242,8884 -181607,CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1,0,0.25744218,10939 -181609,CCOC(=O)Cc1csc(NC(=O)c2ccc3ccccc3n2)n1,0,0.27872625,9870 -181611,CCOc1ccc(CCNC(=O)c2cnccn2)cc1OCC,0,0.23308098,12266 -181619,CCOc1ccc(CN(C)C(=O)CNC(=O)C2CCCCC2)cc1,0,0.096444584,21491 -181639,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1C(F)(F)F,0,0.18808727,15066 -181665,CCC(C)c1ccccc1NC(=O)c1cc(C)no1,0,0.18282063,15421 -181671,CCNC(=O)C(C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.07682486,22519 -181694,COc1cccc(CN(C)C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1OC,0,0.2485986,11410 -181724,COc1ccc(NC(=O)CN(C)CCOc2ccc(Cl)cc2)cc1OC,0,0.27046743,10278 -181752,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1,0,0.087970026,21958 -181786,COc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(C)cc1,0,0.32021672,8173 -181791,CCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.31145212,8523 -181794,COc1ccc(Cn2c(=O)oc3ccccc32)cc1F,0,0.4041844,5568 -181795,C=CCN(CC=C)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.3263983,7951 -181797,CN(CCOc1ccccc1)CC(O)COCc1ccccc1F,0,0.3307611,7795 -181803,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Br)ccc1O,0,0.8030329,401 -181806,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cc(C)ccc1C,0,0.15590838,17363 -181813,CCc1ccc2c(CN3CCOCC3)cc(=O)oc2c1,0,0.31937173,8207 -181829,O=C(NN=C1CCCC1)c1ccc(Cl)cc1,0,0.26143563,10742 -181831,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3CCO)c1,0,0.49262816,3713 -181856,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccc(F)cc1F,0,0.4727154,4086 -181861,O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,0,0.36003315,6851 -181886,COc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.5010052,3562 -181895,c1ccc(-c2cnc(CN3CCN(c4ccccc4)CC3)o2)cc1,0,0.37570792,6373 -181924,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22335456,12837 -181928,COc1cc(OC)c(C(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.24075706,11852 -181932,O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccccc1,0,0.34293583,7397 -181958,COc1cccc(CC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.27661303,9964 -181963,COc1ccccc1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.113392115,20403 -181975,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc(F)cc1,0,0.15173715,17634 -181980,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.14795455,17891 -181981,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3F)n2)c1,1,0.624374,1813 -181993,O=C(NC1CCSc2ccccc21)c1ccc(C(F)(F)F)cc1,0,0.42552754,5073 -182009,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])CC2,1,0.5746451,2486 -182012,CC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.12679806,19437 -182029,CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)CC1,0,0.10850624,20733 -182030,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCCCCC2)cc1,0,0.07260542,22690 -182039,COCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,0,0.2342425,12212 -182065,CC(=N)C1=C(O)CC(c2ccccc2)CC1=O,0,0.2429338,11725 -182066,COC(=O)c1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1,0,0.20621969,13830 -182082,CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.24881811,11399 -182098,COc1cccc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c1OC,0,0.26767445,10409 -182118,CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.1225086,19754 -182121,CC(C)(C)c1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.35274893,7070 -182125,CC(C)(C)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.3517802,7106 -182137,COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.28713614,9503 -182142,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)C)C2=O)cc1,0,0.19240397,14763 -182173,CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(-n2ccnc2)cc1,0,0.1469198,17974 -182175,COc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.376097,6363 -182195,COc1ccc(C)cc1NC(=O)CNC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.14821087,17877 -182198,Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)N(C)C)(C4)C2)C3)cc1,0,0.17392266,16066 -182202,CC(=O)Nc1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.39436963,5837 -182234,COCCn1c(-c2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.31676984,8311 -182238,COCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.050516512,23322 -182245,C/C(=N\Nc1ccc(Cl)cc1)c1ccncc1,0,0.3770805,6326 -182263,CCN(CC)P(=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.56149167,2661 -182264,CC/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(Cl)cc1,0,0.61501,1919 -182265,CCOC(=O)CSCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.123766,19649 -182279,CN=C1S/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)N1C,0,0.7685962,598 -182286,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.15795861,17218 -182291,Cc1cccc(NNC(=S)Nc2c(C)cccc2C)c1,0,0.39512044,5823 -182309,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1,0,0.13836169,18579 -182312,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,0,0.050401412,23324 -182319,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1,0,0.13527863,18787 -182322,O=C(c1ccccc1)c1ccc(OCC(O)CNCc2cccc(Cl)c2)cc1,1,0.69133294,1166 -182340,CCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.21355827,13364 -182350,CCN(Cc1ccccc1)CC(O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1,0,0.76320124,639 -182352,COc1ccc(CCN(C)CC(O)COc2c(C)ccc(C)c2C)cc1OC,0,0.4062857,5519 -182369,COc1ccc(NC(=S)NC2CC3CCC2C3)c(OC)c1,0,0.25398338,11102 -182371,CC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.35379797,7036 -182375,O=C(CCl)N(CCc1ccccc1)CCc1ccccc1,1,0.79109347,460 -182391,O=S(=O)(NC1CCSc2ccccc21)c1ccccc1,0,0.27294564,10164 -182396,CCCCc1ccc(NC2=NCCCS2)cc1,0,0.20242147,14093 -182401,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)ccc2OC)C1=O,0,0.1622687,16892 -182416,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1F,0,0.124407694,19613 -182441,CN(CC(=O)Nc1c(F)cccc1F)Cc1cccs1,0,0.13380522,18883 -182450,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Br,0,0.19390933,14656 -182451,COc1cc(Br)c(CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.23023117,12461 -182454,CC(C(N)=O)N1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.12365018,19658 -182481,COc1cccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)c1,1,0.5526751,2775 -182493,COC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O,0,0.71088743,1017 -182515,N#Cc1ccccc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.11057738,20584 -182520,O=[N+]([O-])c1ccc(Cl)c(NC2=NCCCCC2)c1,0,0.36845106,6572 -182526,C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1F,0,0.1336068,18907 -182527,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc1C,0,0.3031485,8872 -182540,CC(C)c1ccccc1NC1=NCCCS1,0,0.2754615,10023 -182567,O=C(Nn1cnnc1)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,0,0.16746205,16540 -182577,CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.26908934,10342 -182601,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1,0,0.22916819,12517 -182628,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)ccc1Cl,0,0.35655567,6958 -182646,C(=N/N1CCOCC1)\c1ccsc1,0,0.25303265,11152 -182668,CCc1ccc(C(=O)Cn2ccsc2=N)cc1,0,0.30458573,8819 -182669,C=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2,0,0.11145493,20531 -182705,Fc1cc(Cl)ccc1NC1=NCCCCC1,0,0.250346,11304 -182710,CCN(Cc1cccc(F)c1)C(=O)c1ccc2ccccc2n1,0,0.42677215,5039 -182716,CC1CCC2CCCCC2N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.24793263,11445 -182720,CC(CC(=O)NNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.115398176,20261 -182730,Clc1cnc(N/N=C/c2ccncc2)c(Cl)c1,0,0.52678615,3171 -182743,CC(NC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1,0,0.22862385,12541 -182744,CN(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.25963846,10842 -182750,COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(C)cc1,0,0.4159098,5287 -182785,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1OC,0,0.5813408,2406 -182792,CSc1cccc(NC(=O)c2cccc3cccnc23)c1,0,0.46386802,4283 -182794,COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2c(c1)CCC2,0,0.25838396,10896 -182799,COc1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1,0,0.328711,7865 -182800,O=C(Nc1nccs1)C1CC=CCC1,0,0.17624794,15907 -182814,CC(C)(CNC(=O)Cc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.18532379,15265 -182834,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCCCC2)c1,0,0.13072042,19120 -182843,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccccc1F,0,0.096352026,21498 -182845,COc1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)c1,0,0.6844272,1236 -182849,CC1(c2ccc3ccccc3c2)NC(=O)NC1=O,0,0.3816975,6185 -182854,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.0924928,21725 -182858,COc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1,0,0.42906937,4989 -182859,Cc1ccc(C(NC(=O)Nc2ccccn2)C(Cl)(Cl)Cl)cc1F,0,0.36039776,6838 -182899,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O,0,0.7651993,624 -182901,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl,0,0.22135189,12950 -182906,FC(F)Oc1ccc(N=C2SCC3CCCCN23)cc1,0,0.3125215,8481 -182911,CC(C)CCC(C)NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.29991108,8991 -182912,O=C(CNC(=O)c1ccccc1F)NCCc1ccc(Cl)cc1Cl,0,0.16456328,16730 -182916,CCC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.23598889,12124 -182933,COc1ccc(CCN(C)C(=O)c2cnc(C)cn2)cc1OC,0,0.1868876,15151 -182936,COc1ccc(N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1,0,0.20494138,13923 -182939,COc1cccc(CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.1662364,16628 -182956,O=C(NCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F,0,0.23619832,12113 -182959,Cc1cc(C=O)c(O)cc1O,0,0.52235836,3236 -182967,CC(CCc1ccccc1)OS(N)(=O)=O,0,0.22673933,12641 -182984,[2H]C(CCOS(N)(=O)=O)c1ccccc1,0,0.205422,13891 -182998,O=C(O)c1cccnc1Sc1ccc(Br)cc1,0,0.20488493,13928 -183026,O=C(O)C(CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1,0,0.16148451,16963 -183030,COc1ccc(C2N(c3ccccc3)C(=O)C2(F)F)cc1OC,0,0.43089592,4953 -183032,COc1cc(C(=O)ONC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1OC,0,0.34460127,7328 -183034,COc1ccc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC,0,0.349117,7184 -183054,CC(C)N(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)C(C)C,0,0.10987277,20629 -183069,CC(CCOS(N)(=O)=O)c1ccccc1,0,0.18082745,15568 -183072,Cc1cc2oc(=O)ccc2cc1[N+](=O)[O-],0,0.3831248,6148 -183100,CCC[C@@H](OS(N)(=O)=O)[C@@H](Cc1ccccc1)C(=O)OCC,0,0.2093327,13625 -183134,O=C(Cn1cnc2ccccc2c1=O)c1ccc(OC(F)F)cc1,0,0.22126944,12957 -183142,O=C(O)CN1C(=O)CSC1=S,0,0.26479387,10568 -183148,Cc1cc(C)cc(N(CCC#N)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.14072254,18426 -183159,CCCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.057707183,23178 -183170,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.22590266,12693 -183182,Fc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.81372786,346 -183206,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09647325,21490 -183216,CC(NS(=O)(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.17492925,15999 -183217,CC(NCCOc1ccccc1F)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16289744,16841 -183221,CC(NC(=O)CN(C)Cc1cccc(F)c1)c1ccccc1,0,0.16472864,16722 -183235,CCCCn1c(SCC(=O)c2ccc(O)cc2O)nc2cc(S(N)(=O)=O)ccc21,0,0.43139213,4945 -183236,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1OC,0,0.23495649,12176 -183249,COc1ccc(CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.24602385,11554 -183283,CC(=O)Nc1ccc(NC(=O)C(C)NC(C)c2cccc3ccccc23)cc1,0,0.3214292,8128 -183291,COc1cc(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)cc(OC)c1,0,0.084612705,22125 -183298,Cc1cccc(NC(=O)CCOc2ccccc2)c1C,0,0.22518611,12735 -183308,COc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.11098339,20561 -183312,O=c1c2ccccc2cnn1Cc1ccc(Br)cc1F,0,0.32722086,7917 -183314,CN(C)S(=O)(=O)c1cccc(NC(=O)CN(CCO)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.12344339,19682 -183324,CCOc1ccccc1C(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.12042431,19900 -183329,Cc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.82061005,313 -183331,CSc1ccccc1C(=O)NCC(c1ccco1)N(C)C,0,0.18098506,15551 -183350,COc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C,0,0.67479104,1326 -183365,COc1cc(OC)cc(C(=O)NNC(=O)C2CCCC2)c1,0,0.060153164,23119 -183378,COc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,0,0.3999933,5688 -183380,CC(C)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.2619335,10720 -183381,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1,0,0.12869005,19281 -183387,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2Cl)cc1OC,0,0.23894142,11954 -183390,Oc1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2,0,0.5051846,3484 -183391,Fc1cccc(Cl)c1CSC1=NCCS1,0,0.31076857,8560 -183397,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C#N)c2)c1C,0,0.3476037,7239 -183401,CN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc2ccccc2c1,0,0.4825311,3910 -183430,COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1,0,0.13251624,18977 -183439,CN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1,0,0.1380253,18602 -183456,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.14450681,18170 -183483,Nn1c(SCc2ccccc2)nc2ccccc21,0,0.36499155,6671 -183487,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.1530889,17556 -183491,COc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cn1,0,0.29838824,9043 -183500,C/C(O)=C(/C=Nc1ccccc1)C(=O)Nc1ccccc1,0,0.31921205,8211 -183516,O=C([O-])C(CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1,0,0.1956717,14544 -183522,CCOc1ccc(NC(=O)CC(=O)Nc2ccc(OCC)cc2)cc1,0,0.19682238,14455 -183549,CCN(CC)c1cccc(OC(=O)c2cccnc2Cl)c1,0,0.456193,4437 -183580,COc1cc(C(C)=O)ccc1OCc1nnc(-c2ccccc2Br)o1,0,0.32809958,7889 -183586,CC(=O)NC(CC(=O)N(C)C1CCCCC1)c1ccccc1,0,0.115765795,20228 -183605,COc1ccc(CCNC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OC,0,0.166392,16614 -183622,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.12447782,19604 -183624,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1,0,0.15721567,17276 -183638,Cc1ccccc1CN1CCN(C(C)C(=O)NCc2ccccc2)CC1,0,0.19153811,14830 -183653,COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2,0,0.11967958,19954 -183655,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)cc2F)c(=O)[nH]c1=O,0,0.08826653,21946 -183661,COc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1F,0,0.48503613,3863 -183663,OC1CCCN(CC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1,0,0.50513154,3486 -183667,CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.10405816,20998 -183697,O=C(CC(=O)Nc1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],0,0.1742809,16042 -183698,Cn1ccnc1C(OC(=O)c1ccccc1)C(F)(F)F,0,0.16831452,16470 -183711,Cc1ccnc(NC(=O)c2cccc(OC(F)F)c2)n1,0,0.24614841,11545 -183724,CN(CC(=O)Nc1ccc(F)cc1Cl)Cc1cccs1,0,0.23820023,12002 -183730,COc1ccc(CCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.11050996,20587 -183733,O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COc2ccccc2F)CC1,0,0.399017,5715 -183746,COc1ccc(CN(C)C(C)C(=O)Nc2cccc3ccccc23)cc1,0,0.34177524,7443 -183762,COc1ccc(OCCN2CCN(C(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1,0,0.27906248,9851 -183769,CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O,0,0.09541784,21553 -183778,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CN(C)C)cc12,0,0.70816344,1040 -183784,Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.2914188,9323 -183797,COc1ccccc1CNC(=O)CN1C(=O)NC(C)(c2ccc(C(C)(C)C)cc2)C1=O,0,0.15432982,17477 -183800,COc1ccccc1NC(=O)CC1CCCC1,0,0.15049525,17730 -183817,O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,0,0.5392581,2969 -183828,O=C1NC2(CCCCCC2)C(=O)N1Cc1c(F)cccc1Cl,0,0.15578651,17374 -183832,COc1cc(CCC(=O)Nc2nccs2)cc(OC)c1OC,0,0.26946273,10326 -183833,CCOc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1,0,0.4445773,4671 -183840,Cc1cc(Cl)ccc1OC(C)C(=O)NN1C(=O)c2ccccc2C1=O,0,0.41224992,5383 -183843,N#C/C(=C/c1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1,0,0.8196641,316 -183848,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(N(C)C)cc2)cc1,0,0.21179299,13476 -183853,N#Cc1ccc(COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.39001864,5946 -183857,CC1CCCC(C)N1/N=C/c1cccc(Br)c1,0,0.3354952,7659 -183882,CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(C)c2)c1C,0,0.36411214,6696 -183887,O=S(=O)(c1ccccc1Br)N1CCN(c2ncccn2)CC1,0,0.18794218,15079 -183898,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)cn1,0,0.41253373,5375 -183901,COc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.13847236,18569 -183903,COc1ccc(CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.18259235,15446 -183906,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O)cc1,0,0.18226789,15472 -183911,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O,0,0.13053149,19140 -183947,COc1ccc(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.28341433,9649 -183950,COc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.27112535,10254 -183952,COC(=O)c1cc(Br)ccc1NC(=O)CCNC(=O)c1ccco1,0,0.07637818,22543 -183967,CCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1,0,0.14856382,17848 -183968,CN(Cc1ccccc1F)C(=O)c1ccc(Oc2ccccc2)cc1,0,0.41347364,5351 -183990,O=C1C2CCCN2C(=S)N1c1ccc(Cl)cc1,0,0.328589,7871 -184002,COc1ccc(CNC(=O)CN(C)Cc2ccc(SC)cc2)cc1,0,0.20798083,13707 -184009,COc1cc(CCC(=O)Nc2nnc(C)s2)cc(OC)c1OC,1,0.114709444,20298 -184029,CC(=O)NC(CC(=O)NCCOc1ccccc1F)c1ccccc1,0,0.06996812,22805 -184040,CCOc1ccc(CN(C)C(C)C(=O)NCCc2ccc(F)cc2)cc1,0,0.35246518,7081 -184041,CC(C)n1nccc1NC(=O)Nc1ccccc1,0,0.23203507,12344 -184056,CC1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC(C)O1,0,0.07359489,22648 -184079,O=C(OCc1c(F)cccc1Cl)c1cccnc1Cl,0,0.35652414,6961 -184087,Cc1cnc(NC(=O)Cc2ccccc2F)s1,0,0.22444643,12774 -184119,O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(F)cc1Cl,0,0.20336162,14036 -184126,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1,0,0.13040596,19152 -184129,N#CCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.13035984,19158 -184135,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1,0,0.42946845,4979 -184138,COCCNC(=O)CN1C(=O)NC2(CCCc3cc(OC)ccc32)C1=O,0,0.06715961,22909 -184139,Cc1cccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)c1C,0,0.5049838,3491 -184154,NC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.09218816,21739 -184156,CCOC(=O)C1CCCN(CC(=O)c2ccc(F)cc2)C1,0,0.13507244,18799 -184176,c1ccc(CCNC2=NCCS2)cc1,0,0.16626544,16625 -184183,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1Cl,0,0.4201677,5199 -184186,Nc1ccc(C(=O)NCCCSc2ccccc2)cc1[N+](=O)[O-],0,0.22032972,13007 -184201,COc1cc2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2cc1OC,0,0.590707,2269 -184211,CNC(=O)NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.2518663,11227 -184255,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.13408923,18863 -184264,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11479906,20294 -184291,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ccccc2F)CC1,0,0.17598484,15921 -184329,COc1cccc(CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.14198287,18343 -184356,Cc1ccc(OP(=O)(Nc2cccc(C)c2)Oc2ccc(C)cc2)cc1,0,0.70351475,1083 -184359,C/C(=N\NC(=O)C1CC1)c1ccc(OC(F)F)cc1,0,0.22238857,12900 -184378,COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1OC,0,0.23288922,12278 -184384,CN(Cc1ccccc1)C(=O)CN1C(=O)NC(C)(c2ccc(C(C)(C)C)cc2)C1=O,0,0.2161495,13241 -184428,CN(Cc1c(F)cccc1Cl)C(=O)c1cnc2ccccc2n1,0,0.4660952,4226 -184473,Cc1cc(C(=O)NC2CCCc3ccccc32)ccc1[N+](=O)[O-],0,0.30110127,8942 -184482,CC(C)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.31146252,8522 -184486,Cc1cnc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cn1,0,0.24630895,11536 -184501,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1c(F)cccc1Cl,0,0.35392916,7032 -184504,CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1,0,0.49437097,3676 -184506,O=C(NC1CC1)C(Cl)c1ccccc1,0,0.16820699,16479 -184509,CNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.13735206,18651 -184520,COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1,1,0.78214157,517 -184524,Cc1cc(OC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.5124516,3374 -184542,CN(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2187209,13097 -184569,COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1Cl)CC2,0,0.38828534,5994 -184586,Cc1cnc(C(=O)Oc2cccc(Cl)c2Cl)cn1,0,0.40017968,5678 -184599,CCOc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.38968295,5957 -184600,CCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2,0,0.26508945,10549 -184601,Cc1c(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.22553334,12719 -184614,Cc1cc(C)cc(NC(=O)CCc2ccc(C)o2)c1,0,0.29989693,8993 -184618,Cc1cc(SCc2ccc(Cl)c(Cl)c2)nc(=O)[nH]1,0,0.54017997,2954 -184624,Cc1cc(SCc2ccc(Cl)cc2)nc(=O)[nH]1,0,0.30340108,8863 -184664,Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1Cl,0,0.6285829,1758 -184669,COC(=O)Nc1ccc(SCC(=O)c2cccc([N+](=O)[O-])c2)cc1,1,0.2971071,9094 -184693,Cc1ccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c(C)c1,0,0.49438837,3675 -184699,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C(N)=O)(C4)C2)C3)cc1,0,0.17433746,16040 -184710,OC(COCc1ccccc1)CN1CCCCC1,0,0.2606517,10788 -184712,CCOc1ccc2ccccc2c1C1NC(=O)N(C)C(C)=C1C(=O)OCCOC,0,0.37455115,6402 -184720,CCOc1ccc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.17351569,16091 -184729,O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1,0,0.37365723,6425 -184756,O=C(OCC(=O)N1CCCC1)c1c(Cl)cccc1Cl,0,0.09977193,21285 -184762,O=C1CNC(=S)N1Cc1ccc(F)cc1,0,0.14608228,18044 -184772,Cc1ccc(C23CC4CC(CC(NC(=O)NN)(C4)C2)C3)cc1,0,0.3342131,7694 -184774,CCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.15131553,17669 -184779,CCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C,0,0.4903311,3751 -184781,COc1cc(SC)ccc1C(=O)OC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.19913541,14309 -184782,CCC(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1,0,0.24029753,11887 -184794,O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)o1,0,0.90856135,45 -184797,Cc1nc2ccccc2n1S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.1949005,14592 -184829,CCOC(=O)c1sc(=NC(=O)c2cccc(Br)c2)n(C)c1C,0,0.35717002,6940 -184853,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC#N)co2)CC1,0,0.3292507,7851 -184857,CC1CCCC(C)N1C(=O)CSc1ncccn1,0,0.09861696,21360 -184886,Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1,0,0.55786085,2712 -184902,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.09729148,21443 -184926,CC(C)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.31613538,8341 -184950,COc1ccc(Cl)cc1NC(=O)CC1CCCC1,0,0.19957505,14273 -184961,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.22670056,12643 -184975,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.26252058,10684 -184977,COc1ccc(CN(C)C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1F,0,0.13930124,18503 -184983,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.18261561,15444 -184992,Cc1ccc(C(C)C)c(OCCCCCN2CCOCC2)c1,0,0.37017417,6521 -184993,Oc1ccc(/C=N/N2CCCCC2)c(O)c1,0,0.36525247,6666 -184994,COC(=O)c1cc(OCC(=O)NC2CCCc3ccccc32)cc(C(=O)OC)c1,0,0.14814433,17880 -184995,CC1CCCC(C)N1/N=C/c1ccccc1Br,0,0.34168726,7445 -184999,Brc1ccccc1/C=N/N1CCCCC1,0,0.3912504,5917 -185000,COc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)cc1OC,0,0.5905392,2270 -185016,COc1ccc(C(=O)N2N=C(c3cccs3)CC2c2ccccc2O)cc1,0,0.7327004,830 -185019,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)C2,0,0.2872292,9497 -185039,O=C(CCCOc1ccc(Br)cc1)NCCc1ccc(OC(F)F)cc1,0,0.24312894,11716 -185052,O=C(OCC(=O)N1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.16488032,16710 -185066,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.1311394,19081 -185070,COc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc(OC)c1OC,0,0.26741493,10417 -185136,Cc1ccc(COC(=O)c2ccc3ccccc3n2)cc1,0,0.5506051,2798 -185146,CC(NC(=O)CCCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.35325208,7056 -185164,O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccncc1,0,0.42042777,5189 -185178,Cc1cccc(C(=O)OC2CCOC2=O)c1O,0,0.16554017,16671 -185186,COc1cc(CC(=O)OCC(=O)N2CCCCC2)cc(OC)c1OC,0,0.076218665,22551 -185196,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F,0,0.19754477,14396 -185197,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.31876767,8232 -185210,COC(=O)C1CN(C(=O)c2ccc(OC(F)F)cc2)c2ccccc2O1,0,0.28104413,9761 -185214,CN(C)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.21233475,13435 -185218,CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.12979421,19198 -185237,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.21323416,13387 -185253,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(Cl)cc1,0,0.21077678,13540 -185279,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,0,0.35075313,7139 -185287,Brc1ccccc1C1N=C(c2ccccc2)NO1,0,0.51194465,3388 -185292,N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.059096437,23140 -185305,CCCS(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.3600562,6850 -185322,Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1,0,0.18087216,15562 -185329,CN1CCCC(OC(=O)c2cc(F)c(F)c(F)c2F)C1,0,0.21516739,13287 -185336,CSc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.13416342,18859 -185343,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(F)c(F)cc1Cl,0,0.6110466,1965 -185353,Cc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.3991898,5713 -185357,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.063695855,23011 -185358,CCCCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.37456217,6401 -185359,Cc1cc(C)cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.41081697,5426 -185370,CC(NCc1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.36190936,6767 -185372,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.18008873,15625 -185406,CCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.13334788,18924 -185415,Cc1ccc(NC(=O)Cc2ccsc2)cc1Cl,0,0.35215044,7097 -185423,O=C(OCc1ccc(F)cc1)c1cccnc1Cl,0,0.26718408,10433 -185432,CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cc(F)cc2s1,0,0.59134865,2260 -185449,CC(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.15980539,17091 -185462,CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.30967802,8608 -185464,CCc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12,0,0.5112766,3401 -185466,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.7059112,1058 -185488,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)CCC#N)cc1c32,0,0.25591835,11012 -185491,COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.11981762,19939 -185493,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.16391456,16766 -185507,CCc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.18524905,15271 -185511,COC(=O)c1c(NC(C)=O)sc2c1CCN(Cc1ccccc1)C2,0,0.52105665,3258 -185546,Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccc(F)cc1,0,0.09219025,21738 -185554,CCCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.19061272,14896 -185556,COC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1,0,0.24003385,11900 -185559,COc1ccc(N2CCN(C(CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1,0,0.22800174,12575 -185562,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC)CC2)c1C,0,0.1323612,18991 -185566,COc1ccc(C(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1,0,0.12543544,19531 -185591,Cc1cc(NC(=O)CNCC(c2ccccc2)N(C)C)c([N+](=O)[O-])cc1C,0,0.23658931,12090 -185601,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2,0,0.26005942,10821 -185615,COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1,0,0.39996648,5689 -185643,CC(C)OCC(O)CN1CCC(Cc2ccccc2)CC1,0,0.25919652,10860 -185645,CC(C)c1ccccc1NCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.3434243,7378 -185664,COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(C(C)C)C2,0,0.47158262,4109 -185703,CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.5244749,3205 -185705,CC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,0,0.27013892,10295 -185712,CC(C)C(C)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.13650368,18712 -185746,Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1,0,0.18000507,15630 -185760,CCc1cccc2c(-c3csc(NC(C)COC)n3)c[nH]c12,1,0.6561831,1488 -185767,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.14970903,17791 -185770,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.18749453,15106 -185771,Cn1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c(=O)n(C)c1=O,0,0.3050195,8801 -185791,CC1CCCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)C1,0,0.2713805,10242 -185813,CC(=O)c1cccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.13630952,18728 -185817,CCC(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2,0,0.56655645,2591 -185821,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O,0,0.15977904,17095 -185823,Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc2c1,0,0.7371322,796 -185839,COc1ccc(Cl)c2sc(N3CCN(C(C)=O)CC3)nc12,0,0.45421273,4476 -185842,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.20928733,13630 -185851,Cc1cccc(C(=O)NCCCn2ccnc2)c1C,0,0.1799963,15632 -185854,COc1ccccc1CNC(=O)C1CCCC1,0,0.14669007,17989 -185874,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.12322031,19702 -185881,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1,0,0.5000796,3581 -185902,CCOc1c(C)cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C,0,0.30085075,8951 -185906,CSc1nnc2ccc(-c3ccc(C)cc3)nn12,0,0.14384186,18209 -185907,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.3687275,6562 -185912,CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)c1,0,0.12599386,19489 -185916,CC(=O)c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1,0,0.10612563,20876 -185920,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(F)cc1,0,0.32267538,8081 -185933,CCOc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.28312328,9661 -185942,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)c1,0,0.39351326,5853 -185945,O=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1,0,0.16932476,16405 -185950,O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1,0,0.16652292,16603 -185958,CC1CN(CCc2ccccc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1,0,0.16978966,16373 -185959,O=C(O)CCN1CCc2ccccc2C1c1ccncc1,0,0.1172546,20122 -185963,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCC(C)CC1,0,0.20536639,13895 -185967,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21,0,0.112125725,20475 -185974,CCOC(=O)c1c(NC(C)=O)sc2c1CCN(Cc1ccccc1)C2,0,0.6107176,1971 -185976,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCC(C)C3C)o2)cc1,0,0.19237493,14764 -185984,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(Br)cc1,0,0.41640732,5281 -185992,CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.17520979,15977 -186016,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1ccccc1F,0,0.5339779,3050 -186017,Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,0,0.41293657,5362 -186020,CN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C1CCCCC1,0,0.096399985,21495 -186021,COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCN(Cc1ccccc1)C2,0,0.66910446,1372 -186023,CCN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(OC)cc1,0,0.17669065,15879 -186037,CC(C)c1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.23178928,12362 -186039,CCc1ccc(CN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.33865896,7556 -186046,COc1ccc(N2CCN(CC(=O)c3ccc(O)cc3O)CC2)cc1,0,0.40229964,5629 -186056,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.1857251,15240 -186058,CN(C)C(CNC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.3908433,5927 -186061,CCc1ccc(NC(=O)CN(CC(=O)Nc2ccc(CC)cc2)CC(C)O)cc1,0,0.18652225,15182 -186070,CCOCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.19113497,14858 -186077,Cc1nc(C)c(-c2ccc(SCc3cccc(F)c3)nn2)s1,0,0.24077597,11848 -186078,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,0,0.31222534,8491 -186120,COc1cccc(NC(=O)CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.20032631,14210 -186124,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.21587695,13253 -186132,CS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1,0,0.61002576,1981 -186138,COc1ccc(NC(=O)CN2CCCCCC2)cc1OC,0,0.13369128,18895 -186149,Cc1ccc2oc(=O)cc(CN3CC(C)OC(C)C3)c2c1,0,0.31406325,8427 -186155,C=CCOc1ccc(CN(C)CC(O)COc2cccc3ccccc23)cc1,0,0.51248735,3373 -186157,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)Nc1nccs1,0,0.13876884,18539 -186159,O=C(CNC(=O)COc1ccccc1)NCc1cccnc1,0,0.09284005,21710 -186163,CS(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.20324484,14046 -186178,CN(C)CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.12801462,19330 -186186,Cc1nc(SCC(=O)N2CCOCC2)c2c(C)c(C)sc2n1,0,0.3886445,5985 -186194,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.11793663,20074 -186201,CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.16944622,16393 -186202,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.07270194,22684 -186204,CCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14725044,17946 -186219,Cc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1C,0,0.18089093,15557 -186234,O=C(CN(Cc1ccccc1F)C(=O)c1csnn1)NC1CCCCC1,0,0.092364654,21730 -186241,O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.0903982,21830 -186242,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1F,0,0.15126018,17675 -186243,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.31773996,8268 -186254,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.11841926,20041 -186268,Cc1ccc(C(C(=O)NCCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.1326032,18967 -186269,COCCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccncc1,0,0.07520034,22587 -186275,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.20833398,13686 -186276,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.0805489,22325 -186299,Cc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCCC2)cc1,0,0.16946521,16391 -186310,COc1cccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.08282208,22219 -186325,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.13861352,18553 -186326,COc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.1467364,17983 -186335,Cc1ccc2c(c1)N(CC(=O)N1CCCC(C)C1)C(=O)CO2,0,0.03486105,23497 -186354,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.10123405,21172 -186363,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.14810902,17885 -186384,Cc1cccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)c1C,0,0.15066862,17719 -186389,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2F)CC1,0,0.16761297,16528 -186404,COc1ccccc1NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.09193823,21753 -186418,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.08427888,22151 -186427,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.15124711,17676 -186446,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.11902971,19995 -186463,CCCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.12562804,19515 -186476,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1,0,0.4753948,4047 -186485,COc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.53355354,3060 -186486,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)c1,0,0.19730063,14413 -186487,O=C(OC(C(=O)NCc1ccc(F)cc1)c1ccccc1)c1ccco1,0,0.28605804,9548 -186516,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.13744727,18647 -186519,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1)NCc1ccco1,0,0.16186643,16920 -186520,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.087227546,21999 -186523,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.13523617,18790 -186528,Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.54889596,2818 -186571,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.17441326,16034 -186574,COc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)cc1,0,0.22693503,12628 -186600,O=C(NCCCNC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.16331701,16811 -186623,O=C(O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1,0,0.15622045,17340 -186629,Cc1cccc(OCC(=O)NCCNC(=O)c2ccco2)c1,0,0.094561346,21596 -186630,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccccn2)c1,0,0.10184537,21129 -186642,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,0,0.18925866,14991 -186665,CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.16359068,16790 -186699,Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.4114304,5405 -186717,COC(=O)[C@@H](NCc1cccc(CN([C@H](C(=O)OC)C(C)C)S(C)(=O)=O)c1)C(C)C,0,0.13641116,18719 -186727,C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.644511,1598 -186731,Cc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1,0,0.133397,18921 -186735,C=CCOc1ccccc1NC(=O)CN1C(=O)CNC1=O,0,0.10121175,21173 -186736,CC(=O)O[C@H]1[C@H](C)OC=C[C@@H]1OC(C)=O,0,0.2050565,13918 -186742,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccccc2)n1,0,0.115121275,20276 -186744,Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1C,0,0.14268994,18294 -186749,CCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1,0,0.12670825,19441 -186751,COCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.45877352,4392 -186752,O=c1[nH]nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc12,0,0.4480519,4599 -186758,CC(C)(C)c1ccc(-c2noc(CNC(=O)c3ccco3)n2)cc1,0,0.43157247,4939 -186778,CC(C)CCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19922572,14300 -186786,COc1ccc(-c2noc(C(C)NC(=O)c3ccco3)n2)cc1OC,0,0.24498466,11614 -186799,O=S(=O)(c1cccc2nsnc12)N1CCNCC1,0,0.12451109,19599 -186800,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.13939755,18497 -186807,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCC(OC)OC)ccc2c1=O,0,0.22008018,13025 -186810,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1,0,0.085503615,22079 -186827,COc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.4322466,4922 -186831,CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.085575655,22076 -186856,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.06686268,22919 -186860,O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.07394279,22632 -186862,CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)o1,0,0.24050857,11879 -186883,O=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21,0,0.5289608,3134 -186891,COCCn1c(SCc2cccc(F)c2)nc2cc(C(=O)OC)ccc2c1=O,0,0.266008,10493 -186893,Cc1ccc(C2=NN(CC(=O)NCCC(C)C)C(=O)CC2)cc1,0,0.059994914,23122 -186894,CNC(=O)c1[nH]nc2c1CCc1cc(OC)ccc1-2,0,0.4664325,4216 -186905,CCOc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1,0,0.53956103,2964 -186935,Nc1nnc2c(C(F)(F)F)nc3ccccc3n12,0,0.34671533,7258 -186941,Cc1cc(C)n(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1,0,0.19956663,14275 -186959,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.20674987,13785 -186961,COc1ccc(-n2nc3c(c2NC(=O)CCCl)CSC3)cc1,0,0.6033763,2099 -186973,CC(C)(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.36861822,6565 -186979,COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C,0,0.14054056,18438 -186985,CCCNS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.091972835,21752 -186994,CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1,0,0.09203708,21747 -187009,O=C(NC1CC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.069022655,22837 -187025,O=C(CNC(=O)c1cccnc1)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.29348943,9236 -187027,COC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc1,0,0.603378,2098 -187034,COc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)cc1)/C(=N/O)O2,0,0.63023734,1745 -187062,COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)OC,0,0.41351148,5348 -187092,Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,0,0.53571856,3022 -187094,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.25346503,11129 -187097,CCOC(=O)c1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1,1,0.78779286,481 -187124,CCC1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1,0,0.073142044,22668 -187145,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1,0,0.50017023,3579 -187149,Cc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.19910555,14312 -187157,NC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.14459674,18164 -187174,CCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(N)=O)c2=O)cc1,0,0.22615387,12678 -187175,COc1ccc(CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1OC,1,0.48199755,3922 -187182,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.10792316,20771 -187189,CSc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.21347623,13373 -187196,NC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.192356,14767 -187202,CCN1c2ccccc2S(=O)(=O)c2ccccc21,0,0.3941541,5844 -187245,Cc1ccc(OCCn2ncc3ccccc3c2=O)c(C)c1,0,0.28915927,9411 -187251,CCC1CCC(C(=O)NC(CCSC)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.11058931,20582 -187258,CCc1cc2c3c([nH]c2cc1S(=O)(=O)NCCCOC)CC(C)(C)CC3=O,0,0.18087487,15561 -187274,Cc1cc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)ccc1Br,0,0.32103428,8145 -187276,COc1cc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc(OC)c1OC,0,0.6693337,1367 -187278,COc1ccc(OC)c(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)c1,0,0.61326617,1932 -187293,COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2,0,0.5402628,2953 -187294,COc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1,0,0.444694,4668 -187297,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.26090792,10775 -187300,CCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.34704155,7250 -187303,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.14385282,18208 -187312,Nc1c2c(nc3cccc(Cl)c13)N(c1ccccc1)CC2,0,0.7883477,480 -187323,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC,0,0.7358281,808 -187334,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.16562802,16665 -187361,CC(=O)c1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.41061294,5431 -187363,COc1ccc(-c2cc(C(=O)Nc3cc(Br)ccc3O)no2)cc1,0,0.7037003,1080 -187365,COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.5336705,3057 -187367,COc1cc2nc(Nc3ccc(C)c(Cl)c3)nc(N)c2cc1OC,1,0.8159553,336 -187374,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2O)cc1,0,0.35094315,7133 -187375,CNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.21765092,13143 -187376,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2O)C1(C)C,0,0.13758703,18634 -187395,COCCNC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2cc(Cl)ccc21,0,0.21433769,13320 -187421,Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2[nH]ccc(=O)c12,0,0.53273207,3074 -187433,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O,0,0.42376316,5112 -187454,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.20313907,14053 -187470,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O,0,0.41381183,5338 -187481,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1,0,0.43789375,4801 -187486,CCC(=Nc1ccccc1N)c1c(O)[nH]c(=O)[nH]c1=O,0,0.34625947,7271 -187502,N#Cc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.132929,18948 -187503,CC(=O)Nc1cccc(C(=O)NCCc2ccco2)c1,0,0.12372302,19653 -187510,COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1,0,0.24809113,11435 -187512,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(C)C1CCN(C)CC1,0,0.17316525,16120 -187514,COc1ccc(CCN(C)Cc2c(O)ccc3ccccc23)cc1OC,0,0.54258883,2926 -187532,CCOc1cc(C=O)ccc1OCCn1c([N+](=O)[O-])cnc1C,0,0.55610394,2729 -187540,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(F)cc1,0,0.16553551,16673 -187546,COc1cccc(-c2noc(Cn3nc(C(=O)O)c4ccccc4c3=O)n2)c1,0,0.2854311,9570 -187565,COc1cccc(CNC(=O)c2cc(C)nc3ccccc23)c1,0,0.45354196,4489 -187570,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18803272,15069 -187574,NC(=O)NC(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl,0,0.09038134,21833 -187592,COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.26972964,10313 -187600,O=C(Nc1ccccc1)Nc1cccc(NC(=O)Nc2ccccc2)c1F,0,0.44688594,4623 -187609,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.19597492,14519 -187622,NS(=O)(=O)c1ccc(CNc2ncnc3sccc23)cc1,0,0.35694838,6949 -187632,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=O,0,0.840031,226 -187633,C/C(=N\NC(=O)c1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1,0,0.3393389,7531 -187634,COc1ccc(N(CC(=O)N/N=C(\C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.19698326,14442 -187645,CS(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.23178251,12365 -187650,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1,0,0.6645462,1420 -187651,CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1,0,0.2604093,10800 -187677,CC(=O)Nc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.16732721,16546 -187694,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccc(Cl)c3)C2=O)cc1,0,0.14498018,18131 -187708,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1F,0,0.1285603,19295 -187713,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.23897439,11951 -187723,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1,0,0.2890213,9417 -187727,COc1ccc(CCNC(=O)c2ccc(Cl)nc2)cc1,0,0.23697075,12065 -187731,Cc1ccc(CSc2[nH]c(=O)ncc2C)cc1,0,0.31791824,8263 -187733,Cc1cnc(=O)[nH]c1SCc1cccc([N+](=O)[O-])c1,0,0.29625297,9126 -187738,NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1,0,0.28665793,9526 -187771,Cc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1,0,0.32656518,7943 -187772,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1,0,0.29938224,9013 -187800,NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.20616868,13831 -187811,NC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(N)=O)c1,0,0.08406241,22162 -187841,CSc1ccc(CN(C)C(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.07939676,22393 -187843,O=c1[nH]c2ccccc2nc1Cc1ccc([N+](=O)[O-])cc1,0,0.43137324,4946 -187851,Cc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.6996702,1109 -187870,CC(Sc1nnc(CC(C)c2ccccc2)n1N)C(N)=O,0,0.098869815,21344 -187871,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc21,0,0.26255944,10682 -187883,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.09212804,21742 -187884,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.2145605,13315 -187891,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1,0,0.42383292,5111 -187893,COC(=O)CNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.23889835,11960 -187939,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1,0,0.5751137,2474 -187950,CCCCn1c(N)c(N(CC)C(=O)c2cccc(C)c2)c(=O)[nH]c1=O,0,0.11504654,20282 -187959,COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1,1,0.67602277,1313 -187978,COc1ccc(NC(=O)CC(C)NCCCN2CCCC2=O)cc1,0,0.07313808,22669 -187982,COc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)s2)c1,0,0.4604402,4357 -187994,N#CCC(=O)Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1,0,0.23538417,12157 -188022,CC(=O)NCCC(=O)Nc1nc2c(ccc3ccccc32)s1,0,0.24944672,11361 -188026,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.15686171,17302 -188028,NC(=O)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.18740141,15113 -188032,CC(=O)Nc1ncc(N=Nc2cccc(C(F)(F)F)c2)s1,0,0.36657783,6621 -188034,CCN1CCN(CC(O)COC(c2ccccc2)c2ccccc2C)CC1,0,0.3755501,6379 -188036,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1,0,0.36381042,6704 -188047,CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.15056096,17724 -188052,CCc1ccc(NC(=O)CNCc2ccc(OC)c(OC)c2)cc1,0,0.3249067,8004 -188069,COc1cccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)c1,0,0.8434159,211 -188075,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1,0,0.24523544,11606 -188079,CC1CCCC(C)N1C(=O)CSc1nc(N)cc(N)n1,0,0.11922158,19981 -188095,O=C(NCc1ccco1)c1cc(Cl)nc(Cl)c1,0,0.22341268,12830 -188110,NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1,0,0.11668438,20157 -188114,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1,0,0.34260622,7408 -188122,CC(=O)c1ccc(NC(=O)CNCc2cccs2)cc1,0,0.15343161,17533 -188133,CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.5856961,2343 -188140,O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cccs1,0,0.59510386,2202 -188143,Cc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C,0,0.17751417,15809 -188154,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CCC2,0,0.825561,292 -188166,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F,0,0.87269276,122 -188176,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C#N)cc1,0,0.42660868,5047 -188199,CCCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1OCC,0,0.667005,1388 -188216,COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)O)ccc2OC)cc1,0,0.33858225,7559 -188227,Cc1ccccc1N1C(=O)Cc2ccccc2C1=O,0,0.36844465,6573 -188261,Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O,0,0.6340404,1710 -188275,NS(=O)(=O)c1ccc(CCNC(=O)CNCCc2ccc(C(F)(F)F)cc2)cc1,0,0.15025264,17749 -188276,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC2,0,0.2740932,10096 -188283,COc1cccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.20279647,14074 -188288,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1Br)CC3,0,0.4783697,4000 -188295,OC1CCC(Nc2ncnc3sccc23)CC1,0,0.29306749,9252 -188296,Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)[nH]c(=O)c12,1,0.8383149,231 -188299,COc1cccc(N=Nc2ccc(O)c3ncccc23)c1,0,0.68813604,1201 -188308,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.108147815,20751 -188324,CCCCn1c(N)c(N(CC)C(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.121765904,19812 -188325,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)cc1)CC3,0,0.3878674,6009 -188326,CSc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.44338349,4688 -188330,COc1ccc(CNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.14709997,17961 -188345,COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.10725277,20809 -188349,COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1O,0,0.36650708,6625 -188361,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O,0,0.5793133,2424 -188377,Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1,0,0.28264847,9683 -188387,Cc1ccc(-c2noc(Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1,0,0.3916349,5902 -188409,Cc1ccc(C)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.39844418,5726 -188410,COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.31727108,8290 -188420,COc1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1,0,0.10227636,21100 -188421,COc1ccc(C2N(C(=O)N(C)C)CCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.19264677,14747 -188432,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.10856412,20730 -188433,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.5539115,2760 -188453,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc3ccccc3c2)n1,0,0.26769364,10408 -188454,NC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.19657046,14473 -188458,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1,0,0.0760842,22555 -188477,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.111572854,20521 -188492,CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1,0,0.56512576,2619 -188526,CC(C)(C)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11155334,20523 -188540,Cc1cccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.2826025,9685 -188541,Cc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.21422735,13325 -188586,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,0,0.28325602,9656 -188587,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0,0.3248744,8007 -188594,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0,0.2979987,9057 -188595,CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1,0,0.15906183,17150 -188604,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0,0.09654898,21483 -188612,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,0,0.3114494,8524 -188615,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0,0.20788983,13709 -188619,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,0,0.6764018,1310 -188623,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0,0.20852987,13675 -188627,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0,0.15700586,17293 -188647,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1,0,0.10939519,20679 -188649,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCCCC3)c([N+](=O)[O-])c2)c1,0,0.17876829,15725 -188670,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.16200796,16910 -188694,CCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC,0,0.2785936,9874 -188712,COCCN=C1N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.5753246,2470 -188716,C=CCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC,0,0.17080025,16316 -188751,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.17955458,15671 -188766,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccn4)CC(=O)N23)o1,0,0.08131686,22287 -188780,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.32780024,7900 -188807,CCCCCCc1ccc(N2C[C@H](CCCCC)[C@@H](CC(=O)NCc3ccc(OC)cc3)C2=O)cc1,0,0.34484792,7322 -188821,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(N)c1,0,0.2792849,9841 -188824,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1F,0,0.19249518,14757 -188826,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(C(F)(F)F)c1)O3,0,0.26623648,10482 -188828,Cc1ccc(CN2[C@@H]3c4ccccc4C[C@@H]3OCCS2(=O)=O)cc1,0,0.21352196,13367 -188837,CCCCCc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1,0,0.49214318,3720 -188853,CC(C)(C)C1CCC(=O)N(CCOc2ccccc2)CC1,0,0.1644495,16738 -188856,CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1,1,0.13018626,19176 -188857,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.13250439,18979 -188862,C[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1,0,0.19471988,14610 -188863,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(F)c1)O3,0,0.18681039,15158 -188866,Cc1ccccc1CN1[C@@H]2c3ccccc3C[C@@H]2OCCS1(=O)=O,0,0.23133421,12391 -188886,[N-]=[N+]=NCCN1CCC(O)CCC1=O,0,0.12593749,19494 -188892,CCCn1c(C(C)Nc2nc(-c3cc(Cl)c(N)c(Cl)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.9064331,47 -188907,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.54293597,2916 -188911,CC(C)c1ccc(/C=N/NC(=O)CCNC(=O)c2ccccc2)cc1,0,0.2405818,11867 -188929,O=C(NC1CCCCC1)C1CC(=O)N(c2ccccc2)C1,0,0.09100282,21805 -188950,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.16129307,16979 -188956,O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.27301335,10161 -188970,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)n[nH]2)o1,0,0.62562233,1799 -188974,CC1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.07111161,22753 -188976,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc2CC1C,0,0.38154832,6189 -188994,CCOc1cc(C(=O)Nc2cccc(OCC(=O)N3CCOCC3)c2)cc(OCC)c1OCC,0,0.18780677,15089 -189026,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c(C)c1,0,0.24654898,11524 -189039,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3OC)ccc21,0,0.3825845,6160 -189055,CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2,0,0.12667717,19443 -189058,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.2920628,9291 -189060,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.31510195,8385 -189068,CCCCN(CC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.054136924,23259 -189073,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1,0,0.33507162,7669 -189078,CC(=O)c1cc2c(cc1NC(=O)CCn1cnnn1)OCO2,0,0.09466947,21590 -189088,COc1ccc2cc3cc(C(=O)N4CCCC(C)C4)oc3nc2c1,0,0.22987652,12478 -189104,CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.050131943,23330 -189108,CC1CCCN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.07387435,22635 -189112,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23691536,12069 -189116,COc1ccc(Nc2cc(C(=O)NC3CCCC3)c3ccccc3n2)c(OC)c1,0,0.71643984,966 -189117,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1,0,0.2673471,10423 -189121,COc1ccc2cc3cc(C(=O)NCCCN4CCC(C)CC4)oc3nc2c1,0,0.5544423,2751 -189123,COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.20121337,14160 -189134,COc1ccccc1Nc1cc(C(=O)NC2CCCC2)c2ccccc2n1,0,0.6474847,1573 -189135,Cc1ccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)cc1,0,0.1630444,16829 -189137,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(OC)c3)c2N)cc1OCC,0,0.24823108,11425 -189150,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.21478525,13304 -189155,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1C,0,0.15749548,17253 -189158,Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29813364,9052 -189176,CSc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1,0,0.6679903,1382 -189177,CC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1,0,0.18636182,15194 -189187,CCC1CCCCN1CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.056867294,23200 -189188,CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1,0,0.73804873,793 -189209,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1cccc(F)c1,0,0.1998789,14249 -189214,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccc(Cl)cc1)O3,0,0.3068749,8719 -189221,O=C(CCn1c(=O)sc2ccccc21)NC1CCCCC1,0,0.14764737,17915 -189228,O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.38515967,6081 -189229,COc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.34903535,7186 -189255,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.070862405,22766 -189265,COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.28332698,9652 -189270,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.21999319,13030 -189275,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.056933362,23197 -189276,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.33783075,7579 -189286,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.32998008,7830 -189295,Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15648958,17327 -189309,COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2702392,10289 -189323,CCCN(CCC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.12787752,19343 -189331,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccco2)cc1,0,0.1426455,18298 -189340,CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.097874515,21406 -189353,O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc2c(c1)OCO2,0,0.25744674,10938 -189364,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.11888912,20006 -189367,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.25253487,11188 -189391,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC(C)c1ccccc1,0,0.32525206,7993 -189407,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.5132828,3357 -189410,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.36351687,6713 -189412,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCOCC1,0,0.47730637,4022 -189414,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.080405176,22336 -189425,Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cn1,0,0.5920448,2252 -189427,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.1896059,14973 -189430,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2115685,13485 -189438,CCn1cc(C(=O)NCCCN2CCCC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.102337904,21096 -189442,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.12351015,19673 -189452,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1,0,0.2943629,9195 -189457,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1,0,0.30862677,8655 -189465,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccccc1Cl,0,0.37191486,6466 -189467,Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(F)cc3)c2)cc1,0,0.6920661,1163 -189480,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1,0,0.26008835,10818 -189487,COc1cc(C(=O)NCC(=O)N/N=C\C(C)=C/c2ccccc2)cc(OC)c1OC,0,0.56762904,2570 -189495,COc1ccc(CC(=O)N/N=C(/C)CC(=O)N(C)c2ccccc2)cc1,0,0.19474061,14607 -189512,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.14179653,18352 -189530,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)cc1,0,0.12994313,19189 -189534,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccc(Cl)cc1,0,0.4056397,5531 -189546,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)c1,0,0.33029094,7817 -189554,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCCCC2)c(C)o1,0,0.15126614,17674 -189569,Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1,0,0.36823377,6578 -189577,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1F,0,0.08870438,21915 -189580,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O,0,0.25804636,10907 -189587,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1,0,0.11865254,20026 -189610,O=C(COc1ccccc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.14498103,18130 -189615,CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1,1,0.55859274,2704 -189630,N#C/C(=C\c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1,1,0.6540828,1513 -189632,CCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.112287626,20470 -189638,COC(=O)/C=C1\SC(=NC(=O)c2cccc([N+](=O)[O-])c2)NC1=O,0,0.62828314,1763 -189664,NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.09579184,21534 -189696,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3C(C)CCCC3C)c(C)o2)c1,0,0.07398139,22631 -189711,O=C(NCCN1CCOCC1)c1c(O)nc2ccccn2c1=O,0,0.11231837,20467 -189716,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCN1CCCC1,0,0.08717134,22003 -189725,COCCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1,0,0.32061216,8158 -189727,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)cc1,0,0.6833588,1249 -189737,CC1CCCC(C)N1CCCNC(=O)c1cc2c(s1)-c1ccccc1OC2,0,0.5977374,2165 -189738,CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1,0,0.5713015,2525 -189767,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.25507087,11037 -189773,COc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c(OC)c1,0,0.118062116,20066 -189786,Cc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.21687041,13193 -189788,Cc1cccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1C,0,0.31199962,8499 -189791,COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCC(C)CC4)c(=S)[nH]c3c2c1,0,0.17952287,15672 -189800,CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.061415423,23082 -189806,Cc1onc(C(=O)NC2CCCCC2)c1[N+](=O)[O-],0,0.18711469,15135 -189808,Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.20163174,14138 -189809,O=C(Nc1cc(F)ccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.09358714,21660 -189815,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11578717,20225 -189817,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1,0,0.3370335,7608 -189821,Cc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-],0,0.34765834,7236 -189824,O=C(NCc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.19220467,14779 -189829,COc1ccc(CNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.144731,18156 -189841,Cc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.096145175,21509 -189843,CCN(C(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3)c1cc(Cl)ccc1OC,0,0.43363848,4892 -189895,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.16796814,16503 -189924,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.06500881,22980 -189929,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4C(C)CCCC4C)sc3c2c1,0,0.35919502,6874 -189944,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCN1CCC(C)CC1)c1ccc(C(C)C)cc1,0,0.18257444,15448 -189953,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.49399826,3687 -189972,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccccc3F)=NO2)CC1,0,0.103644654,21034 -189983,Cc1nc2ccccc2c2oc(C(=O)N3CCCC(C)C3)cc12,0,0.2525172,11190 -189985,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccccc4F)C3)n2)cc1,0,0.23673259,12081 -189992,O=C1c2ccccc2-c2onc3c(N4CCN(CCO)CC4)cc(N4CCN(C(=O)c5ccco5)CC4)c1c23,0,0.6436019,1604 -190001,CCCCN(CCCC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.06972595,22817 -190005,CCCCN(CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.06449799,22995 -190006,CCN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1,0,0.11151156,20528 -190009,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)N1CCOCC1,0,0.0802816,22342 -190015,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c(OC)c1,0,0.23274697,12291 -190016,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC,0,0.06940319,22826 -190024,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.10968584,20657 -190030,O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.11355283,20390 -190034,CC1CCN(CCCN2C(=O)C3C(C(=O)Nc4cccc(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)CC1,0,0.4656092,4242 -190036,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1C,0,0.343251,7387 -190045,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1,0,0.17335768,16101 -190051,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(C)c1,0,0.16179322,16928 -190058,CCC1CCCCN1CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.12370243,19655 -190063,CC1CCN(CCCN2C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)CC1,0,0.48533523,3854 -190067,COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1,0,0.12553628,19522 -190074,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)cc1,0,0.11822511,20057 -190080,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1,0,0.08150191,22279 -190097,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)c(OC)c1,0,0.14964122,17795 -190107,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1,0,0.16992266,16363 -190151,O=C(CNC(=O)C1CCCCC1)NCc1ccco1,0,0.11018539,20609 -190189,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1,0,0.108259715,20743 -190204,CN1CCN(NC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)CC1,1,0.63499105,1700 -190208,CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1,0,0.5643245,2628 -190216,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.57103497,2526 -190221,O=C(NCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.24152206,11801 -190242,O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccccc2)CC1,0,0.11561444,20234 -190261,CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.09291764,21706 -190263,CCc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.16848554,16457 -190266,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1Cl,0,0.2923674,9281 -190289,COc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)cc1OC,0,0.60673606,2047 -190297,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.2089897,13653 -190307,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)CC1,0,0.031140178,23508 -190311,Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)cc1,0,0.19691241,14447 -190314,O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1,0,0.18435496,15344 -190328,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.09660885,21477 -190340,Cc1cccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.16305222,16827 -190352,CCc1ccccc1NC(=O)c1cc(-c2cccs2)on1,0,0.48194847,3925 -190354,O=C(c1cc(-c2ccccc2O)on1)N1CCOCC1,0,0.12373771,19650 -190369,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)CC1,0,0.05700619,23194 -190403,Cc1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)c(=O)n(-c2ccccc2)n1C,0,0.4156957,5296 -190410,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)c1,0,0.16279934,16850 -190416,O=C(Nc1ccc(F)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26663536,10466 -190421,CC(C)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.3266196,7939 -190435,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3C)ccc2c1=O,0,0.20701535,13768 -190438,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.108701,20720 -190478,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1-c1ccccc1,0,0.53642637,3006 -190484,Cc1c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nnn1-c1nonc1N,0,0.6664463,1395 -190485,COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1O,0,0.6206855,1866 -190488,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1,0,0.7800999,526 -190495,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccco1,0,0.15784207,17227 -190500,CCOc1ccccc1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,0,0.53062004,3112 -190516,COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1,0,0.7759115,546 -190518,CN1CCC(=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1,0,0.14420553,18191 -190529,COc1cc(NC(=O)c2oc3ccccc3c2C)ccc1NC(=O)c1ccco1,1,0.54456985,2888 -190542,CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C,0,0.14967829,17794 -190557,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.11929648,19978 -190564,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.05481879,23240 -190565,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC1,0,0.1334618,18916 -190578,CC(=O)N1c2ccc(S(=O)(=O)N3c4ccccc4CC3C)cc2CC1C,0,0.34032306,7488 -190582,CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.5114123,3398 -190586,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(C(F)(F)F)c1,0,0.17632031,15903 -190589,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1,0,0.114639126,20302 -190590,COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.26860365,10363 -190595,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.05135277,23305 -190622,COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1OC,0,0.26304296,10654 -190626,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCc2ccccc2C1,0,0.49953064,3591 -190652,Cc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1Cl,0,0.285642,9560 -190667,O=C1CCCN2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)SC2=N1,0,0.2550519,11039 -190676,Cc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1C,0,0.45970795,4378 -190684,Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.123223595,19700 -190706,O=C1N=C(N2C=CC(=C3C=CNC=C3)C=C2)/C(=C/N=NC(=O)c2ccccc2)S1,0,0.5904928,2271 -190721,CCOc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.24012062,11897 -190728,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2C)cc(OC)c1,0,0.32590836,7968 -190740,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2F)CC1,0,0.43339017,4899 -190746,CN(C)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.35984182,6858 -190755,COc1cccc(C(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)c1,0,0.15782928,17228 -190767,CNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12,0,0.71407616,983 -190777,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.30690175,8717 -190779,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.28064966,9781 -190781,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23885733,11963 -190790,CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccccc21,0,0.49386424,3690 -190794,COc1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1,0,0.21708408,13178 -190801,COc1ccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1OC,0,0.18462911,15321 -190804,COc1ccccc1C(=O)NCCN=C1NS(=O)(=O)c2ccccc21,0,0.23217076,12336 -190814,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nncs1,0,0.43483946,4871 -190834,O=C(CCCn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2,0,0.08456126,22129 -190852,COc1ccccc1CNS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.19161072,14825 -190861,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.3566134,6956 -190862,COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cc(OC)c(OC)cc2Br)s1,0,0.84207654,215 -190868,CSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1,0,0.7754029,550 -190882,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cc(Br)ccc3OC)cc21,0,0.50698495,3464 -190888,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2ccccc2S3)CC1,0,0.3782189,6294 -190912,Cc1nn(C)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.1753569,15965 -190913,O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)CC1,0,0.51609176,3320 -190918,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CN1CCCC1,0,0.4326893,4915 -190936,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1,0,0.23166136,12374 -190948,COc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC,0,0.85314316,183 -190953,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cc(F)cc2F)cc1NN1CCCCC1,0,0.4510726,4539 -190958,Cc1cc(Br)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1,0,0.61058915,1974 -190988,N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.2037782,14006 -190999,O=C(Cn1nc([N+](=O)[O-])nc1Br)NC1CCCCC1,0,0.17978889,15651 -191006,O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1,0,0.40803164,5478 -191019,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.09469405,21589 -191037,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)o2)cc1,0,0.106876224,20835 -191038,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NC1CCCCC1,0,0.057431296,23182 -191045,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)cc(F)c2)cc1NN1CCCCC1,0,0.5115626,3395 -191063,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1C,0,0.21940036,13069 -191091,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1cccc(C(F)(F)F)c1,0,0.20424603,13976 -191093,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(F)cc1F,0,0.06529784,22975 -191106,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23923033,11933 -191113,O=C(CSc1nncc2ccccc12)Nc1cccc(O)c1,0,0.2580461,10909 -191115,Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c(C)c1,0,0.60399646,2085 -191117,O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.16254039,16875 -191125,Cc1sc2ncn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1,0,0.10863771,20724 -191142,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)cc1,0,0.23507448,12173 -191143,CC(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CCCCC1,0,0.12355961,19666 -191146,COc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,0,0.6228911,1828 -191169,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2cccc(C)c2)c(C)n(C)c1C,0,0.21063504,13545 -191170,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccc(F)cc1)c1ccccc1,0,0.53651184,3003 -191174,Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc3ccccc23)c2ccc(F)cc2)cc1,0,0.6531196,1519 -191177,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(C)c2C)c(C)n(C)c1C,0,0.34018195,7495 -191181,CC1CCCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)C1,0,0.2520105,11211 -191211,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1,0,0.50220764,3545 -191218,O=C(COc1nsnc1N1CCOCC1)Nc1ccccc1Cl,0,0.11201098,20484 -191228,CSc1ccccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.09907792,21326 -191243,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.3056367,8773 -191264,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3cccc(OC)c3)CC2)c(C)n(C)c1C,0,0.26783055,10401 -191278,O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCOCC1,0,0.23007469,12470 -191295,Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12,0,0.31162673,8514 -191303,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCC2c2cccnc2)c1,0,0.20810448,13699 -191309,COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)c2cccnc12,0,0.57321817,2506 -191323,O=C1Nc2cc(C(=O)N3CCOCC3)ccc2S/C1=C\c1ccccc1,0,0.588475,2303 -191325,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1,0,0.28935596,9405 -191336,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1OC,0,0.16571024,16659 -191353,CCOc1ccccc1NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.20613636,13834 -191354,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(C)n2)c(C)n(C)c1C,0,0.16543898,16676 -191360,CCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.41519517,5305 -191381,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1,0,0.36216828,6754 -191386,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(O)c1,0,0.2393467,11930 -191391,COc1ccccc1N1CCN(C(=O)c2sc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3c2C)CC1,0,0.09268944,21717 -191409,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccn4)cc3C2=O)c1,0,0.4769451,4026 -191426,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12,0,0.71377283,988 -191475,CCOC(=O)C1CCN(C(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1,0,0.07165961,22735 -191481,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5C)CC4)nnc(C)c3c2C)cc1,1,0.782654,515 -191496,CCOCCn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.16285163,16844 -191509,O=C(CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.11416773,20344 -191514,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.25764275,10930 -191521,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.2217336,12930 -191525,O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.18890329,15019 -191526,O=C(CCN1N=C(c2ccccc2)CCC1=O)NCCCN1CCOCC1,0,0.093156606,21691 -191532,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC4CCCCC4)nc(C)c3c2C)cc1,0,0.11981942,19938 -191570,O=C(NCCc1ccccc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.17141818,16273 -191589,Cc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.22362193,12818 -191603,Cc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07807137,22462 -191616,Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.12742202,19388 -191619,CCOc1ccc(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.10014736,21248 -191638,CC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.07874049,22421 -191643,COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.107674085,20788 -191652,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(OCC)c(OCC)c3)C2)CC1,0,0.10222391,21102 -191653,COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c1,0,0.1529625,17566 -191656,CCN1CCN(c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.19767037,14389 -191660,Cc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.16634588,16618 -191673,Cc1nn(C(C)C(=O)N2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.056928832,23198 -191683,CCc1ccc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.17987248,15641 -191687,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.14020452,18454 -191691,O=C(CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccccc21)NCCCN1CCOCC1,1,0.7859235,491 -191696,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OC,0,0.079843566,22366 -191699,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3)C2)CC1,0,0.07252937,22698 -191717,CCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)nc3c2)CC1,0,0.67766464,1297 -191726,Cc1nn(CC(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.11320245,20410 -191728,CCC(C)NC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.09447199,21600 -191729,CC(C)OCCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.16124293,16985 -191749,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1,0,0.07037627,22791 -191755,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.08491412,22106 -191758,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2)C(=O)CS3)CC1,0,0.0747855,22599 -191764,COc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1,0,0.6592432,1463 -191765,COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.14654382,17997 -191773,Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1,0,0.18908489,15005 -191787,CSc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.19883665,14331 -191803,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)C1,0,0.10501995,20945 -191821,CCc1ccc(NC(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.27991065,9810 -191827,CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.2838436,9634 -191829,Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.2429025,11729 -191845,O=C(CCCCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.20568888,13872 -191847,CCOc1ccccc1CNC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20465362,13946 -191848,CCOc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.2631504,10647 -191849,Cc1nn(CC(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.09177749,21760 -191875,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.19776112,14381 -191877,CCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.12726128,19403 -191880,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(C)cc1,0,0.112835996,20432 -191894,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.22253285,12891 -191898,CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O,0,0.1774232,15813 -191910,CC(CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.16882102,16435 -191917,COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)c1,0,0.57032686,2531 -191918,CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.0737225,22641 -191919,Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccco3)c2)c1,0,0.35238487,7085 -191964,CC1CCN(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.14566207,18080 -191976,COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)c1OC,0,0.369369,6536 -191979,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c(OC)c1,0,0.2498212,11332 -191980,COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)cc1,0,0.20645416,13816 -191996,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(OC)cc1,0,0.108901605,20708 -192006,O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.17308606,16127 -192011,CCc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.21301375,13397 -192029,Cc1ccc(CN2CCC(CNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.4584102,4400 -192051,COc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.2901125,9373 -192069,COc1ccc(CNC(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.13900365,18524 -192096,Cc1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c(C)c1,0,0.7676789,605 -192101,CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1,0,0.35589,6976 -192112,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C,0,0.42674437,5042 -192118,COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1,0,0.41216347,5385 -192119,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C1CCCC1,0,0.16277619,16853 -192138,CC(C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23,0,0.29746327,9079 -192139,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.15938969,17132 -192170,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.18465649,15317 -192199,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1Cl,0,0.23854591,11979 -192201,O=C(c1cc(Cl)ccc1OCc1ccccc1)N1CCOCC1,0,0.16081014,17022 -192206,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1,0,0.15096399,17694 -192210,CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,0,0.055706203,23218 -192213,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(F)c1,0,0.084568195,22128 -192227,Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10701736,20824 -192229,CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.08607119,22047 -192271,COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.3202359,8171 -192280,COc1ccc(OC)c(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.20487542,13930 -192326,CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.26506236,10552 -192327,COC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.06856301,22863 -192335,COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1,0,0.22418672,12792 -192349,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1OC,0,0.082854375,22217 -192357,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.56099313,2667 -192391,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1,0,0.18751875,15102 -192393,O=C(COc1ccccc1Cl)NCc1nc(-c2ccccc2)no1,0,0.20357135,14021 -192400,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCCC1,0,0.104210705,20989 -192402,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1Cl,0,0.48289084,3902 -192403,Cc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.25246853,11193 -192422,O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.13110252,19085 -192427,C=CCc1cc(OC)c2c(c1)OCO2,0,0.14165443,18362 -192450,C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.47481856,4057 -192461,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.19079083,14882 -192465,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.19079083,14883 -192470,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.2241728,12793 -192501,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)n1,0,0.099362694,21305 -192529,COc1cccc(CN(C)C(=O)CC2C(=O)NCCN2C2Cc3ccccc3C2)c1,0,0.11456163,20309 -192531,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1C,0,0.124727994,19588 -192541,COc1cccc(CN2CC(C(=O)N(C)Cc3ccc(C)cc3)CCC2=O)c1,0,0.15439285,17470 -192542,CCOCc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)ccc1OC,0,0.22128743,12955 -192548,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.115179606,20271 -192552,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)c(F)c1,0,0.052319083,23289 -192553,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C)c4C)C3)cc2)c1,0,0.5064094,3471 -192570,COc1ccc(C(=O)NC(C)c2csc(C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.055823594,23216 -192590,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)s1,0,0.14242479,18316 -192591,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.14330731,18247 -192593,Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.14824931,17871 -192597,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.0938302,21645 -192599,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)o1,0,0.40161,5649 -192624,CCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.1994073,14287 -192625,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.061142586,23092 -192631,CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.1703195,16345 -192649,COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1,0,0.302818,8880 -192650,CCOC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1,0,0.119723156,19950 -192659,CCC(=O)C1CCCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)C1,0,0.1093408,20683 -192672,Cc1noc(C)c1C(=O)Nc1nccs1,0,0.21402277,13335 -192676,CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.24745934,11475 -192683,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1,0,0.12875675,19274 -192687,COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H]4CO)cc3o2)cc1,0,0.36826196,6577 -192706,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c1C,0,0.22642025,12664 -192707,CN(Cc1nccs1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.33428654,7693 -192710,CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.10809524,20761 -192721,Cc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1C,0,0.1437656,18214 -192729,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)cc1,0,0.35627666,6967 -192765,COCCC1CCCCN1C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.08064691,22319 -192771,COc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4nccs4)cc3o2)cc1OC,0,0.21133934,13499 -192788,CC(C)Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)n(C)n1,0,0.13019401,19174 -192807,Cc1ccc(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)c(F)c1F,0,0.12038412,19902 -192827,COc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1OC,0,0.10015219,21247 -192831,COc1cccc(CN2CC(C(=O)N3CCOCC3)CCC2=O)c1,0,0.040216412,23464 -192841,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccc2cccnc12,0,0.12031654,19909 -192843,COc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.45830923,4404 -192845,CC1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1,0,0.14892788,17829 -192852,NCCc1ccccc1,0,0.22340682,12831 -192885,Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1,0,0.1309952,19096 -192886,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.16568846,16663 -192888,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Br)c4)C(=O)N23)c1,0,0.2496592,11342 -192891,Cc1cccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)c1,0,0.18524021,15272 -192898,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.10837934,20739 -192899,O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.2626364,10678 -192906,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)cc1,0,0.14794794,17894 -192921,CCN1CCCC1CNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O,0,0.15406963,17493 -192938,CCCCN(CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1,0,0.17578465,15934 -192940,Cc1ccc(CNC(=O)c2cc3c(s2)CS(=O)(=O)C3)cc1,0,0.25198624,11212 -192950,CC(C)c1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.31469175,8403 -192963,Cc1cccc(Nc2ncnc3onc(-c4ccc(F)cc4)c23)c1C,0,0.73258716,831 -192996,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1,0,0.17045656,16338 -193012,CC(c1nccs1)N(C)C(=O)c1cn(Cc2cccc3ccccc23)nn1,0,0.20726115,13753 -193025,CCc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1,0,0.24017149,11895 -193028,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2cnccn2)C1,0,0.20720704,13759 -193040,Cn1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cn1,0,0.08708552,22007 -193041,CSc1cccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.11910529,19991 -193050,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(CCc2ccccn2)C1,0,0.11325777,20407 -193062,Cc1c(C(=O)N(C)C(C)c2ccncn2)oc2c(F)cccc12,0,0.29521722,9159 -193063,CN(CC1CCCN(CCc2ccccc2F)C1)C(=O)c1ccoc1,0,0.21730469,13168 -193076,Cc1ccc(NC2CCCN(C(=O)CCC3(C)CC3)C2)cc1C,0,0.110434495,20593 -193084,O=C(c1cn2ccccc2n1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.17797205,15780 -193087,CCc1ccc(S(=O)(=O)N2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.31218958,8493 -193110,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)C1CCC1,0,0.18252052,15453 -193112,O=C(Nc1ccnn1C1CCN(Cc2cccnc2)CC1)c1ccccc1Cl,0,0.18440202,15340 -193119,Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O,0,0.08598977,22051 -193122,COCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4cccn4)c3)cc2o1,0,0.32269546,8077 -193124,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CC3)C2)cc1OC,0,0.12330273,19695 -193139,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1,0,0.2046142,13948 -193156,COc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1,0,0.19582152,14535 -193185,CN(CCc1ccccc1)C1CCCN(C(=O)Cn2cccn2)C1,0,0.07257986,22692 -193207,Cc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)cc1C,0,0.32097045,8149 -193215,O=C(NCCOc1ccccc1F)C1CCC(=O)N(CC2CCCCC2)C1,0,0.073238835,22663 -193229,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1,0,0.21151936,13489 -193243,COCc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1,0,0.13659708,18706 -193260,COCCc1nc2ccc(C(=O)N3CCCCC3COC)cc2o1,0,0.17942485,15676 -193277,CC(C)N1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.08040207,22337 -193300,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCO3)C2)CC1,0,0.096939534,21463 -193301,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.16007254,17074 -193319,CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1,1,0.47936794,3975 -193350,COc1cccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)c1,0,0.1305084,19143 -193352,CCCc1ccc2oc(C(=O)N3CCC(O)CC3)c(C)c2c1,0,0.21470852,13306 -193356,COc1cccc(CN2CC(C(=O)N(C)Cc3[nH]c4ccccc4c3C)CCC2=O)c1,0,0.19960324,14271 -193362,COc1cc(C)ccc1OCc1cc(C(=O)NCc2ccncc2)no1,0,0.2584808,10894 -193367,COc1cc2c(cc1OC)CN(C(=O)C1CCC(=O)N(CCCN3CCOCC3)C1)CC2,0,0.09990849,21272 -193394,O=C1CCC(C(=O)N2CCSCC2)CN1Cc1ccc(Cl)cc1,0,0.17892826,15713 -193406,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)nc1,0,0.14857732,17846 -193409,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2F)CC1,0,0.2940189,9216 -193412,O=C(NCCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.11904546,19994 -193415,COc1ccc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)c2ccccc12,0,0.33276397,7734 -193423,Cc1ccoc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2)C1,0,0.30018654,8979 -193447,COc1ccccc1NC(=O)CSCc1cc(=O)n2c(C)csc2n1,0,0.2456759,11575 -193453,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1cccc(F)c1,0,0.586985,2327 -193456,COc1ccccc1NC(=O)CSCc1cc(=O)n2ccsc2n1,0,0.2213919,12948 -193481,CCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.19019428,14932 -193482,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C,0,0.21998174,13033 -193486,Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2)CC1,0,0.49880326,3601 -193502,Cc1ccc2c(c1)N(S(=O)(=O)c1cc(-c3onc(C)c3C)ccc1C)CCO2,0,0.60784525,2023 -193511,Cc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1C,0,0.13042003,19150 -193524,CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.22781442,12582 -193529,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(F)cc2)c1C(=O)N1CCCCC1,0,0.2273598,12610 -193537,Cc1[nH]c(C)c(S(=O)(=O)NCC(C)c2ccccc2)c1C(=O)N1CCCCC1,0,0.17149544,16266 -193540,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccccc2)c(C)n1C,0,0.15113331,17685 -193541,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n1C,0,0.28376403,9638 -193556,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccccn1,0,0.12180007,19806 -193558,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(SC)cc2)c[nH]1,0,0.15324758,17548 -193561,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.262503,10686 -193562,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1OCC,0,0.2766378,9960 -193578,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCC4CCCO4)c(=O)n(C)c32)cc1,0,0.18182875,15496 -193580,Cc1ccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.583365,2381 -193581,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1,0,0.6389588,1648 -193594,COc1cc(Cl)c(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c(OC)c1,0,0.30966368,8610 -193605,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N(C)Cc2ccccc2)c(C)n1C,0,0.17364565,16081 -193627,COCCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.14343207,18238 -193631,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1,0,0.34341353,7380 -193634,CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.18173635,15501 -193636,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)c1,0,0.28209588,9713 -193641,Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.067853905,22889 -193649,O=S(=O)(Nc1ccc(F)cc1Cl)c1ccc(-c2cnc(C3CC3)o2)cc1,1,0.6496631,1555 -193660,Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1,0,0.2541217,11091 -193679,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2Cl)c1C(=O)N1CCCC1,0,0.24776244,11454 -193699,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c[nH]1,0,0.18997721,14944 -193700,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3ccc(OC)cc3)CC2)c[nH]1,0,0.1478595,17903 -193707,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1Cl)C2,0,0.3887702,5983 -193709,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2)on1,0,0.25706467,10952 -193714,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1cccc(C)c1)C2,0,0.41494024,5313 -193722,CCn1c(=O)c(CCC(=O)NCCN2CCOCC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21,0,0.14576398,18073 -193730,COc1ccccc1CNC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12,0,0.045930903,23391 -193739,COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)cc1,0,0.13853769,18562 -193761,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.038852822,23472 -193762,O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1,1,0.56714255,2580 -193779,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCC(C)c1ccccc1,0,0.4253177,5076 -193783,COc1cccc(CCN2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)c1,0,0.44832897,4593 -193785,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC(C)C)cc1,0,0.5842299,2370 -193788,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC,0,0.33007166,7827 -193792,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cccc(CN2CCCC2)c1,0,0.5009234,3565 -193799,Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.08378348,22178 -193814,Cn1cnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.14490236,18138 -193824,Cc1ccc(C)c(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.27821508,9895 -193839,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(F)cc2)c1C(=O)N1CCCC1,0,0.17736976,15819 -193840,Cc1[nH]c(C)c(S(=O)(=O)N(C)Cc2ccccc2)c1C(=O)N1CCCCC1,0,0.19658595,14472 -193845,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5cc(C)ccc5C)CC4)C3)ccc21,0,0.37046966,6516 -193849,COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1OC,0,0.4203315,5191 -193852,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2C)c1,0,0.21693443,13189 -193856,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)co1,0,0.50225186,3544 -193868,COc1cccc(C(=O)c2cn(CC(=O)NCc3ccco3)c3nc(C)ccc3c2=O)c1,0,0.42990443,4974 -193874,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cc2NC1=O,0,0.07167734,22733 -193881,CCOC(=O)c1c(S(=O)(=O)NCCc2cccs2)c(C)n(C)c1C,0,0.25290367,11158 -193900,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,0,0.22923474,12512 -193913,CCc1ccccc1N(C)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,1,0.5584202,2708 -193922,CCOc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.14500418,18128 -193939,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1,0,0.16212259,16900 -193957,CCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.13717112,18667 -193961,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccccc1F,0,0.16163196,16948 -193964,Cc1ccc(C)c(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)c1,0,0.0973922,21435 -193973,NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1,0,0.19226411,14775 -193974,CCOCCCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.19104241,14873 -193977,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.15530889,17406 -193981,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCC(C)CC3)c2)on1,0,0.25875255,10882 -193982,CC(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.1854496,15257 -193983,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.5021066,3547 -193986,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccccc1OC,0,0.5592953,2696 -193995,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.36885348,6554 -193998,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.11808473,20065 -194011,COc1ccc(OC)c(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.25141728,11247 -194020,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3)nn12,0,0.10091883,21196 -194057,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cccc(F)c1,0,0.1451345,18122 -194077,CCCNc1c(NS(=O)(=O)c2ccc(NC(=O)CC)cc2)c(=O)oc2ccccc12,0,0.47439918,4062 -194097,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.111998044,20486 -194103,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)cc1,0,0.13067013,19123 -194104,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CC(=O)N(c4ccccc4)C3)CC2)cc1,0,0.118958026,20003 -194105,Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.23164573,12375 -194126,COc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1,0,0.15504922,17426 -194137,Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1Br,0,0.23073569,12431 -194141,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1,0,0.08376278,22179 -194151,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)c1,0,0.16655928,16598 -194160,Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.16029638,17060 -194187,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl,0,0.22737491,12608 -194188,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1,0,0.28672308,9523 -194197,O=c1ccc(-c2ccc(S(=O)(=O)NCc3cccc(Br)c3)s2)n[nH]1,0,0.32884568,7862 -194202,O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccccc1,0,0.143813,18211 -194227,Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21,0,0.21114057,13514 -194230,COc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.21255776,13418 -194231,CCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.2421265,11770 -194298,COC1CCCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)C1,0,0.090792626,21816 -194315,COc1ccc(Cc2nc3ccc(C(=O)NCCc4cccc(C)n4)cc3o2)cc1,0,0.30458474,8820 -194326,CCc1ccc(CN(C)C(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)nc1,1,0.61705697,1889 -194343,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCn2cncn2)cc1,0,0.353385,7049 -194348,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccnn2C)cc1,0,0.21999504,13029 -194350,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1,0,0.10077206,21205 -194357,COc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1C,0,0.34977606,7162 -194378,COC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1,0,0.41157857,5402 -194407,COc1ccccc1CN1CC(C(=O)NCCc2ccccc2Cl)CCC1=O,0,0.15708369,17285 -194413,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccsc2)C1,0,0.11362187,20384 -194432,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.06413531,23000 -194435,COc1ccc(Cc2nc3ccc(C(=O)NCC4COCCO4)cc3o2)cc1,0,0.26926115,10339 -194438,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1cn[nH]c1C,0,0.28553018,9566 -194447,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1,0,0.22460897,12763 -194452,CCCOC1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1,0,0.05201927,23295 -194456,COc1ccc(CCN2CC(C(=O)N(C)CCOc3ccccc3)CCC2=O)cc1,0,0.07951087,22383 -194465,COc1cccc(CN2CC(C(=O)NCc3ccc(Cl)s3)CCC2=O)c1,0,0.18964681,14969 -194470,COCc1cc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1,0,0.06843594,22869 -194485,O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1,0,0.17738706,15817 -194490,CSCC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.08496275,22102 -194496,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C(C)c3ccon3)cc2)CC1,0,0.049289983,23344 -194498,CSc1ccccc1C(=O)C1CCCN(C(=O)c2cncs2)C1,0,0.102252126,21101 -194514,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cscn3)C2)CC1,0,0.1288407,19264 -194517,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)C3CCOC3)CC2)cc1,0,0.062561914,23049 -194518,COc1ccc(OCc2cc(C(=O)N3CCCC(CO)C3)no2)c2ccccc12,0,0.30615303,8754 -194536,CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.26674142,10462 -194551,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCCCC1,0,0.1077255,20780 -194554,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)CCO)sc2N2CCOCC2)cc1,0,0.4280583,5012 -194559,CC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1,0,0.20106256,14171 -194563,CCc1nn(C(C)C(=O)N2CC(C)CC(C)C2)c(=O)c2cc3occc3n12,0,0.075632215,22577 -194584,C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1,0,0.34072953,7478 -194598,CCOc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.51507515,3334 -194603,Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2cc3ccccc3n12,0,0.14108637,18406 -194644,CC(=O)N1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1,0,0.12333209,19693 -194648,O=C(c1cccc(-c2ccccc2F)c1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,0,0.24965973,11341 -194660,O=C(CSc1nc2ncccc2[nH]1)NC1CCCC1,0,0.14383079,18210 -194663,COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)N(C)CCS2,0,0.29779562,9066 -194672,COc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,0,0.14716043,17956 -194682,COc1cc(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)cc(OC)c1OC,0,0.5342236,3047 -194687,COc1ccc(OC)c(S(=O)(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1,0,0.27561507,10016 -194707,COc1cccc(OCc2cc(C(=O)N3CCN(C4CCCCC4)C(=O)C3)no2)c1,0,0.19617876,14503 -194710,CSc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.1522762,17609 -194711,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1nc(C)cs1,0,0.08452415,22134 -194736,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCC2)s1,0,0.50829047,3440 -194742,O=C(C1CCC(=O)N(C2CCCCCC2)C1)N1CCN(c2ccccc2Cl)CC1,0,0.14207666,18336 -194749,CN(CCc1ccccc1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.32612476,7957 -194752,CN(C(=O)C1CCC(=O)N(C2CC2)C1)C1CCCCC1,0,0.10943385,20678 -194761,COc1cccc(CN2CC(C(=O)NCc3ncc(C)[nH]3)CCC2=O)c1,0,0.10012001,21251 -194763,Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C,0,0.24101932,11836 -194765,COc1ccccc1CN1CC(C(=O)NCCn2nc(C)cc2C)CCC1=O,0,0.0987017,21351 -194785,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1,0,0.32747275,7908 -194820,O=C(NCCCc1ccccc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.14742169,17929 -194870,COc1ccc(OC)c(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1,0,0.24359879,11686 -194884,COc1cccc(CN2CC(C(=O)NCC3CCOCC3)CCC2=O)c1,0,0.08052381,22328 -194886,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCC2=NNC(=O)CC2)cc1,0,0.16585079,16651 -194887,CCc1nn(CC(=O)NCCC2=CCCCC2)c(=O)c2cc3cc(F)ccc3n12,0,0.24740316,11480 -194924,CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.07173554,22732 -194931,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.2609729,10772 -194936,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc(OC)c1OC,0,0.348595,7206 -194955,COc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3395556,7522 -194957,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.16772118,16519 -194966,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.15378718,17511 -194978,COc1ccccc1N1CCN(C2CCCN(C(=O)c3snnc3C)C2)CC1,0,0.09133213,21782 -194981,COc1ccc(CCc2nnc(CCC(=O)NCC3CCCO3)o2)cc1,0,0.089571014,21873 -194994,CN(CCCN1CCCCC1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.16814294,16484 -195000,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CN2CCCC2=O)c1,0,0.16925429,16411 -195012,Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cn1,0,0.07717801,22497 -195022,CCC(C(=O)NCc1cccs1)n1nc(C)n2c(cc3occc32)c1=O,0,0.11542655,20259 -195048,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(CC(C)C)[nH]n2)C1,0,0.092917226,21707 -195060,CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.6241936,1815 -195063,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccncc1,0,0.35735583,6935 -195073,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.067307465,22904 -195082,CCC(C(=O)NCc1cccnc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.10158314,21143 -195084,Cc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1F,0,0.23104864,12412 -195087,Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2n1,0,0.08238456,22240 -195097,COc1cccc(-c2cccc(NC(=O)C3CCN(C4CCC4)CC3)c2)c1,0,0.3611406,6800 -195124,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC4CCC(C)CC4)C3)sc2n1,0,0.0748103,22598 -195126,Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)Nc1ccc2c(c1)OCO2,0,0.29752338,9077 -195135,CC1CC(C)CN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1,0,0.040128883,23466 -195180,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4Br)C3)sc2n1,0,0.18958108,14974 -195209,CC(NC(=O)Cn1cccc1C(=O)c1ccccc1)c1ccccc1,0,0.20701139,13769 -195242,Cc1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)C2CCS(=O)(=O)C2)o1,0,0.13591036,18749 -195256,Nc1ncc(Br)cc1S(=O)(=O)Nc1ccccc1F,0,0.330441,7808 -195259,CCCN1CCN(C(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.17494552,15997 -195274,O=c1ccc2cc(S(=O)(=O)NCc3ccccc3)ccc2[nH]1,0,0.36303058,6726 -195276,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.22592425,12690 -195287,CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.24028267,11890 -195302,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(C3CC3)C2)CCCCC1,0,0.06489615,22982 -195311,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(F)cc3)ccc21,0,0.13818344,18591 -195312,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1OC,0,0.42200226,5154 -195320,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)c1,0,0.16086118,17018 -195346,O=S(=O)(NC1CCCCC1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,1,0.3215267,8124 -195353,Cc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)o1,0,0.16578978,16654 -195355,O=C(NCc1ccc(Cl)cc1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.13985723,18474 -195385,CC(=O)N[C@@H](C)C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.051622957,23301 -195406,CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1,0,0.20831805,13688 -195419,Cc1nn(CC(=O)Nc2c(F)c(F)cc(F)c2F)c(=O)c2cccn12,0,0.15502092,17428 -195458,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c(F)c1,0,0.12333488,19692 -195459,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc1C,0,0.054569893,23246 -195511,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1,0,0.17981204,15648 -195554,CCOC(=O)c1c(S(=O)(=O)N2CCc3ccccc32)c(C)n(C)c1C,0,0.40140456,5656 -195559,COc1cc(Cl)c(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(OC)c1,0,0.29376855,9226 -195586,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1,0,0.19234195,14770 -195591,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2,0,0.22489348,12746 -195597,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.21741717,13158 -195621,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1CC(=O)Nc1ccc(Br)cc1,0,0.34354025,7373 -195635,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.13264479,18961 -195641,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c1,0,0.32572144,7971 -195646,CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1,1,0.92023194,31 -195661,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.45054883,4546 -195678,CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.19705296,14438 -195699,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1cccs1,0,0.27103883,10256 -195721,CN(C)c1ccc(CN(CC2CCCO2)C(=O)c2cccs2)cc1,0,0.252681,11179 -195734,COC(=O)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.11426763,20334 -195736,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.09373247,21654 -195742,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.15155758,17651 -195757,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCc1ccccc1,0,0.112038456,20482 -195766,CCOc1ccc(CCNC(=O)CCC(=O)N2CCSc3ccccc32)cc1OCC,0,0.16338286,16805 -195769,CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1,0,0.098174565,21382 -195770,COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3cccc(C)c3nc21,0,0.6608677,1451 -195773,COCCCn1c(C(=O)N2CC(C)OC(C)C2)cc2c(=O)n3ccccc3nc21,0,0.49043638,3747 -195775,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)c1,0,0.38744304,6024 -195780,Cc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)c(C)c1,0,0.25388533,11110 -195803,CCN(C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1,0,0.2861385,9545 -195826,COc1ccc(C(CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCCC2)cc1,0,0.46687144,4206 -195863,O=C(NCCc1ccc(Cl)cc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.49253592,3717 -195865,O=C(c1ccc(CS(=O)Cc2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1,0,0.12781975,19349 -195866,O=C(NCc1cccs1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.21952231,13066 -195867,O=C(NC1CCCCCC1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.21627486,13226 -195896,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)C1CCCCC1)OCC(=O)N2,0,0.15803061,17212 -195898,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.16667166,16585 -195918,CCc1nonc1NC(=O)c1oc2ccc(Br)cc2c1C,0,0.46915776,4163 -195922,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1,0,0.11156396,20522 -195930,CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13184622,19031 -195935,COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC1CCN(C(C)C)CC1,0,0.3054954,8780 -195938,CC(C)c1ccc(NC2CCCN(C(=O)c3ccoc3)C2)cc1,0,0.168434,16461 -195945,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3cn(C)nc3C)C2)cc1,0,0.21732938,13166 -195947,O=C(NCCN1CCCC(O)C1)c1cc(COc2c(F)cccc2F)on1,0,0.17028837,16347 -195952,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.08089559,22303 -195961,CC1CN(C(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC(C)O1,0,0.044828597,23405 -195964,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.08308937,22207 -195968,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1,0,0.12997891,19185 -195972,COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.08955078,21875 -195986,COc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1,0,0.5610149,2665 -195989,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccn2)CC1,0,0.2993654,9015 -196006,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCc4ccccc4C3)=C2)cc1OC,0,0.28417078,9618 -196009,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1,0,0.084330566,22146 -196010,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)cc3)=C2)cc1,0,0.29023546,9364 -196012,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1OC,0,0.12531401,19541 -196013,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,0,0.096615836,21476 -196014,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)cc1,0,0.17424247,16045 -196020,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1,0,0.16914913,16418 -196045,Cc1nonc1NC(=O)c1oc2ccccc2c1C,0,0.3205251,8162 -196094,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O,0,0.25282332,11165 -196098,Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4cccc(Cl)c4)o3)CC2)c1C,0,0.65232515,1534 -196113,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2,0,0.37086707,6500 -196116,O=S(=O)(NCC(c1cccnc1)N1CCc2ccccc2C1)c1ccccc1,0,0.26524973,10541 -196120,CC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O,0,0.3499969,7156 -196124,COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3F)s2)cc1,0,0.34232563,7415 -196133,O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2)s1)C1CCCCC1,0,0.18916415,15001 -196135,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.11454386,20311 -196145,COc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1,0,0.24155216,11798 -196146,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)no2)CC1,0,0.1905485,14899 -196163,CCC1CCCCN1CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O,0,0.16274445,16856 -196167,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cc(C)cc(C)c4)C3)cc2CC1C,0,0.30920178,8631 -196170,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)c(F)c3)cc2CC1C,0,0.117580175,20099 -196173,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC,0,0.13790198,18613 -196177,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N(C)Cc3ccccc3)cc2CC1C,0,0.11805971,20067 -196197,CC1=C(C(=O)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)SCCO1,0,0.3074485,8701 -196210,Cc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1,0,0.18510647,15280 -196221,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(C)CC3)=C2)cc1,0,0.14014198,18457 -196227,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1,0,0.13438217,18846 -196242,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)c1,0,0.4262246,5055 -196259,CC(NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.06645537,22936 -196261,O=C1COc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2N1,0,0.37300724,6436 -196282,COc1ccc(-n2nc3c(N4CCC(C(=O)NC5CCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.3303486,7814 -196300,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.17885225,15719 -196303,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)cc2CC1C,0,0.12833428,19307 -196304,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3)cc2CC1C,0,0.10855978,20731 -196305,CC1Cc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc2N1C(=O)C1CC1,0,0.14695355,17970 -196341,CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(CC)cc4)cc3c2=O)CC1,0,0.1727319,16157 -196347,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc21,0,0.14713186,17957 -196361,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c[nH]1,0,0.17423013,16046 -196366,COc1ccc(C)cc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.28431293,9608 -196374,CN1C(C(=O)NCc2ccco2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.1753974,15957 -196400,CCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.4132879,5356 -196401,Cc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)c(C)c1,0,0.41761747,5253 -196413,O=C(CSc1nc2nccnc2c(=O)n1Cc1cccs1)Nc1ccccc1F,0,0.38589177,6067 -196424,NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.06479127,22984 -196432,CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.20973954,13593 -196434,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.10213663,21108 -196435,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1,0,0.1648689,16712 -196452,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.2847274,9594 -196459,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21,0,0.31222486,8492 -196463,CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c2ccccc2O1,0,0.13671942,18698 -196475,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2ccccc2O1,0,0.11718889,20126 -196477,O=C(NCCc1ccccc1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.14717807,17953 -196479,CCOc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)cc1,0,0.18486431,15300 -196482,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ncccc3C)cc2CC1C,0,0.09395924,21639 -196485,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.12446216,19607 -196504,CC1CCCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)C1,0,0.09955164,21297 -196509,CC1CCN(S(=O)(=O)c2nnc(NC(=O)COc3ccccc3F)s2)CC1,0,0.07643688,22540 -196537,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.22122078,12961 -196549,CC1CN(C(=O)CCC(=O)N2CCCCC2)c2ccccc2O1,0,0.09751775,21428 -196560,O=C(CCC(=O)N1CCOc2ccccc21)N1CCCCC1,0,0.11515044,20274 -196575,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.26838437,10379 -196607,COc1cc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.27196848,10210 -196613,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.10470498,20957 -196640,O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.14720997,17949 -196680,CC1CC(C)CN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1,0,0.08668262,22027 -196683,COc1ccc(OC)c(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c1,0,0.38668358,6044 -196686,CN(Cc1ccccc1)C(=O)CCCn1c(=O)c2cccn2c2cccnc21,0,0.17202881,16226 -196700,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1OC,0,0.13206042,19013 -196702,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Cl,0,0.14722236,17948 -196723,Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.22584859,12699 -196730,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccccc1,0,0.1071076,20817 -196737,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN(C)Cc1ccccc1)CCO2,0,0.11267037,20443 -196750,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CCO2,0,0.14583729,18069 -196759,CCN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.080080055,22353 -196771,CC(=O)c1cccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)c1,0,0.22742169,12607 -196779,CCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C,0,0.18677248,15161 -196798,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.22435907,12778 -196804,COc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.33226404,7754 -196810,CCOc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OCC,0,0.27204472,10208 -196814,O=C1COc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2N1,0,0.23755892,12038 -196837,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c(OC)c1,0,0.14696193,17969 -196847,CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2NC(=O)C2=C(C)OCCS2)C1,0,0.19448932,14625 -196863,CCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.106096886,20879 -196869,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.25661528,10975 -196888,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O,0,0.19849461,14347 -196895,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.110520415,20586 -196898,Cc1nn(C(=O)CCC(=O)NCCc2ccccc2)c2ccccc12,0,0.06158843,23079 -196922,COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.22463775,12761 -196938,CSc1cccc(NS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.3788199,6264 -196950,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1,0,0.29908422,9024 -196957,C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.41727245,5260 -196972,Cc1nc2sccn2c(=O)c1S(=O)(=O)NC(C)c1ccccc1,0,0.20439605,13966 -196995,COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.15204051,17620 -197003,CC(=O)c1ccc(OCCNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.42203638,5153 -197006,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl,0,0.29953068,9006 -197011,NC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1,0,0.371007,6494 -197016,COc1ccc(OC)c(CCNC(=O)CCCC(=O)n2ncc3cc(C)ccc32)c1,0,0.066878416,22918 -197022,COc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.10716633,20815 -197033,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1,0,0.24999294,11322 -197045,O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCCCC1)c1ccco1,0,0.24041161,11882 -197060,O=C(NCc1cnc2ccccn12)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.07252358,22699 -197074,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1OC,0,0.068368345,22872 -197076,COc1ccc(CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.23861973,11974 -197091,Cc1cccc(OC(C)C(=O)Nc2nccs2)c1,0,0.18831347,15054 -197109,CCOc1ccccc1N(C)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.3390392,7545 -197118,CCCN(C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O)c1ccccc1C,0,0.23059024,12436 -197138,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,0,0.1713599,16276 -197147,O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.089113384,21897 -197153,Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1,0,0.22573021,12706 -197154,COc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.3158958,8350 -197156,CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1,0,0.18162252,15509 -197175,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.15106267,17689 -197177,CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c1,0,0.16492677,16707 -197190,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.12856974,19294 -197194,CCN(CC)C(=O)c1sc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C(=O)OC)c1C,0,0.16222587,16896 -197197,CCN(CC)C1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1,0,0.19023035,14928 -197214,Cc1noc(C)c1CCC(=O)NC1CCCN(Cc2ccc(CC(C)C)cc2)C1,0,0.20305468,14061 -197227,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1Cl,0,0.25198206,11213 -197228,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.08010747,22352 -197231,O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.15055384,17725 -197265,COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1,0,0.08592854,22055 -197297,CCOC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.15950663,17120 -197314,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.15224354,17611 -197322,O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)Nc1cccc(C(F)(F)F)c1,0,0.37696898,6333 -197329,COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.46800533,4185 -197336,O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1,0,0.13994764,18468 -197358,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1,0,0.08521903,22088 -197365,CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.08786558,21965 -197373,Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1,0,0.10197224,21119 -197382,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.12446216,19608 -197405,COc1ccccc1C(=O)NNC(=O)c1ccc(Br)o1,0,0.16182062,16925 -197417,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.07861205,22431 -197460,CN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.22293113,12861 -197521,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCCN2CCCC2=O)C1,0,0.07028245,22796 -197531,COc1cc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc(OC)c1OC,0,0.36647376,6627 -197550,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1ccc(F)cc1,0,0.45865074,4395 -197559,CCC(Sc1nc2ncccc2[nH]1)C(=O)NC1CCCC1,0,0.1435447,18231 -197582,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(F)c1,0,0.38834846,5993 -197583,C/C(=N/NC(=O)c1ccc(Br)o1)c1cccs1,0,0.25901124,10872 -197588,Cc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1C,0,0.34921882,7180 -197619,CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.1278444,19345 -197620,CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1OCC,0,0.34339377,7381 -197629,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cc(C)ccn4)CC3)cc2CC1C,0,0.22189286,12921 -197630,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1,0,0.114266805,20335 -197640,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.097018585,21456 -197662,CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)NCc3ccc(C)o3)ccc21,0,0.12138921,19843 -197679,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.16252078,16877 -197680,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12,0,0.090168305,21846 -197685,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12,0,0.1253099,19542 -197690,COc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1,0,0.18255383,15451 -197694,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn34)CC2)cc1,0,0.13520302,18792 -197704,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)nc1,0,0.11869536,20021 -197716,Cc1cc(CNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nn1C,0,0.14813942,17881 -197730,CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C,0,0.3877078,6015 -197736,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.5001706,3578 -197748,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.36251226,6746 -197769,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.17546414,15950 -197774,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1,0,0.114205554,20341 -197775,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCCC(C)C4)CC3)cc2CC1C,0,0.05832337,23164 -197786,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.15016864,17758 -197823,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.4007569,5672 -197824,Cc1ccc(OCC(=O)N/N=C/c2cccc3cccnc23)cc1,0,0.47127393,4120 -197825,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.49258256,3714 -197830,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCCN1CCN(c2ccccc2)CC1,0,0.24724105,11489 -197851,COc1ccc(NC2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1OC,0,0.10887836,20710 -197858,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2F)S1)C1CCCCC1,0,0.09342371,21666 -197859,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.27355054,10126 -197861,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.10707386,20822 -197863,COc1ccc(C(=O)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1,0,0.3557383,6979 -197874,COc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.1435711,18229 -197876,Cc1ccsc1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.09715518,21448 -197877,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1,0,0.10558905,20908 -197891,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.1371421,18672 -197918,Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.146022,18051 -197923,COc1ccc(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.37922496,6253 -197934,CC1CN(C(=O)COc2ccc3ccccc3c2Br)CC(C)O1,0,0.1927279,14736 -197937,O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12361347,19661 -197945,COCCc1ncc(CN2CCCC(C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1,0,0.60163677,2114 -197953,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCCCC1,0,0.08891726,21905 -197959,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.21056479,13551 -197984,O=C(Cc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.093262084,21677 -197997,Cc1ccc(CN(C(=O)c2ccccc2C)C2CCS(=O)(=O)C2)o1,0,0.12284229,19732 -198005,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1,0,0.18082583,15569 -198032,CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.22553183,12720 -198037,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C,0,0.097914055,21404 -198042,CCOc1cccc(-c2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.09766868,21419 -198054,CN1CCCN(C(=O)COc2ccccc2Br)CC1,0,0.13765903,18629 -198097,O=S(=O)(c1ccc(Cl)s1)N1CCN(CCc2ccccc2)CC1,0,0.25297892,11155 -198111,CN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.39803243,5732 -198124,CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1,0,0.19917232,14307 -198135,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2Cl)CC1,0,0.16717748,16555 -198146,COc1cc(S(=O)(=O)NC2CCCC2)c(OC)cc1C,0,0.09219157,21736 -198159,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(F)cc1,0,0.12807591,19326 -198191,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.24414371,11653 -198207,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)c1,0,0.09622069,21506 -198212,O=C(NC1CCCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.3002761,8974 -198229,Cc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1,0,0.4726722,4088 -198237,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.13732098,18655 -198242,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(Cl)cccc2Cl)cc1NN1CCCCC1,0,0.61938345,1871 -198243,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)ccc2Cl)cc1NC1CCCCCCC1,0,0.5932802,2232 -198251,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.19152339,14831 -198265,O=C(O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.316499,8321 -198283,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.20433794,13970 -198285,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.32516688,7997 -198315,C/C=C/c1ccc(OCC(O)CN(C)Cc2ccc(SC)cc2)c(OC)c1,0,0.5336204,3058 -198401,COc1cccc(OC)c1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1402378,18450 -198405,Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1,1,0.8051757,391 -198412,O=C(NCc1ccccc1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1F,0,0.15891127,17164 -198431,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.2474888,11471 -198437,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C,0,0.29133782,9329 -198464,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1,0,0.11501691,20285 -198473,O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.12901688,19258 -198475,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1,0,0.13299383,18943 -198481,C=CCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.18070728,15575 -198493,CCc1cc2ccc(C)c(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.6056056,2054 -198496,O=C(O)c1ccccc1N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.48970127,3764 -198498,Cc1cccc(NC(=O)CS(=O)CC(=O)Nc2cnc3ccccc3c2)c1C,0,0.37294737,6437 -198508,O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1,0,0.21395965,13338 -198513,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)cc1,0,0.18668336,15170 -198535,O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1,0,0.13730244,18657 -198538,COc1ccc(C(=O)NC2CCN(CC(=O)NC3CCCCC3)CC2)cc1,0,0.13849851,18566 -198547,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.19458811,14617 -198565,O=C(O)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.13260551,18965 -198577,O=C(Nc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.15803629,17209 -198610,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(OC)n1,0,0.23293546,12276 -198620,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18472487,15311 -198656,CCCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.0937861,21650 -198661,COc1cc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc(OC)c1OC,0,0.18862061,15039 -198668,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.18579528,15235 -198673,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.23695561,12066 -198678,O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20379612,14004 -198698,O=C(CCc1nc(-c2ccccc2)no1)Nc1cccnc1,0,0.15268505,17584 -198700,CCOc1ccccc1-c1noc(CCCC(=O)NC2CCCCC2)n1,0,0.14915025,17818 -198702,Cc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.39892998,5718 -198703,O=C(CCCc1nc(-c2ccccc2)no1)NC1CCCCC1,0,0.12640484,19464 -198705,O=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1,0,0.32247153,8088 -198715,O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.243749,11674 -198719,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)c1N,1,0.19108482,14869 -198722,CCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.48127168,3940 -198740,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.14516672,18120 -198746,CCc1ccc2[nH]c3nc(SCC(=O)NCC4CCCO4)nnc3c2c1,0,0.19524534,14572 -198761,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccccc3F)n2)o1,0,0.10004779,21255 -198766,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.24072883,11856 -198768,CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1,0,0.13103636,19091 -198770,Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1C,0,0.45893708,4389 -198780,COc1cccc(CN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c1,0,0.3436191,7370 -198783,Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.12650225,19460 -198785,O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(O)cc1,0,0.3234473,8050 -198810,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1cccnc1,0,0.11956863,19961 -198820,CCCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.27448392,10075 -198823,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17339548,16098 -198829,CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccc(C)cc2)c1,0,0.16097556,17008 -198834,COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1,0,0.27029705,10285 -198840,CN(C(=O)c1ccco1)c1nnc(-c2ccc(F)cc2)s1,0,0.3440251,7353 -198845,COc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.04956305,23339 -198849,CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cnc(C)nc2C)cc1,0,0.20696802,13774 -198856,O=C(/C=C/c1ccco1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.38700613,6035 -198864,CC(C)(C)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.18771547,15094 -198873,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1,0,0.21652201,13209 -198874,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1,0,0.07014009,22799 -198876,CC1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.11385825,20367 -198877,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCc1ccccc1,0,0.08785944,21966 -198890,Cc1cc(C(=O)Nc2cccc3ccccc23)c(C)o1,0,0.5388731,2972 -198898,CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1ccncc1,0,0.22811307,12568 -198902,O=C(O)CN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S,0,0.42410162,5105 -198911,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.053896006,23263 -198916,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(CC)C(=O)NC1CCCC1,0,0.22287527,12867 -198925,CCOc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)ccc1OC,0,0.4030535,5595 -198928,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.3655568,6656 -198933,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)c(Cl)c1)NC1CCCCC1,0,0.08918741,21892 -198942,O=C(CNC(=O)c1ccccc1)OCC(=O)c1cccs1,0,0.075775355,22569 -198945,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1Cl,0,0.45208567,4527 -198954,O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1,0,0.7035577,1081 -198963,O=C(NCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.14518672,18113 -198968,COCCCn1c(C)nnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.11802759,20068 -198976,O=C(CSc1nnc(COc2ccc(Br)cc2)o1)NC1CCCCC1,0,0.1306127,19131 -199000,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(SC)cc2)cc1,0,0.076184325,22553 -199019,CCCC(C)NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.061971143,23071 -199024,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccnc1,0,0.1516281,17644 -199026,COc1cc(S(=O)(=O)NCc2ccccc2Cl)ccc1-n1cnnn1,0,0.316797,8309 -199027,Cc1c(Cl)cccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.21198308,13466 -199029,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)s2)cc1,0,0.37447786,6404 -199036,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccc(Cl)cc1,0,0.19724646,14419 -199043,CC1CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,0,0.096550226,21482 -199049,CCOc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OC,0,0.2829385,9670 -199069,O=C(Nc1ccccc1N1CCOCC1)c1ccco1,0,0.20404536,13987 -199072,Cc1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c(Br)c1,0,0.25640565,10983 -199104,O=C(NC1CCCCC1)c1ccc([N+](=O)[O-])o1,1,0.88659227,83 -199106,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.11414168,20346 -199128,Cc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1,0,0.07659976,22529 -199149,Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(F)cc2)c1,0,0.058860842,23149 -199151,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.056573365,23203 -199175,COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1,1,0.5028172,3531 -199179,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)cc1,0,0.69439346,1144 -199190,CCN1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.11023262,20607 -199207,CCCn1nnnc1SCC(=O)NC1CCCC1,0,0.10653393,20848 -199228,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.07343844,22652 -199243,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1,0,0.31538627,8365 -199249,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1,0,0.1117941,20501 -199254,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)cc1,0,0.16657858,16597 -199270,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)no1,0,0.16523315,16690 -199276,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1,0,0.30654016,8735 -199281,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.38130993,6196 -199288,CC1CN(C(=O)CS(=O)(=O)Cc2ccccc2)CC(C)O1,0,0.103675894,21033 -199293,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.1695974,16383 -199295,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.22687809,12630 -199296,Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1CC1CCCO1,0,0.10378825,21026 -199301,COC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1,0,0.13190809,19026 -199326,COc1cc(OC)c(OC)cc1CNCCNC(=O)c1ccco1,0,0.23020734,12464 -199343,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Cl)c(Cl)c1,0,0.31965548,8196 -199345,CCOc1ccc(N2CC(C(=O)N3CCCCC3)CC2=O)cc1,0,0.0962923,21502 -199347,CCOc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1,0,0.27533704,10031 -199366,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1,0,0.09567355,21545 -199374,O=C(Nc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.126027,19488 -199378,O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccccc1,0,0.6798143,1283 -199392,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1,0,0.6011872,2121 -199398,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.18636219,15193 -199410,COc1ccccc1N(CC(O)CN1CCC(C)CC1)S(=O)(=O)c1ccccc1,0,0.43635917,4843 -199418,Cc1cc(C)n(CC(=O)NCCC2=CCCCC2)n1,0,0.11660156,20169 -199420,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc(OC)c1,0,0.081093445,22299 -199432,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.58007497,2419 -199466,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.10301956,21059 -199467,CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1=NCCS1,0,0.08478207,22114 -199476,CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1NC(=O)c1ccccc1F,0,0.18447296,15334 -199503,Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCOCCOCCOCC2)cc1,0,0.057761356,23175 -199504,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.056431547,23207 -199524,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC,0,0.16803432,16495 -199526,COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCC2)o1,0,0.6039811,2086 -199529,Cc1cccc(-c2noc(CCC(=O)NC3CCCC3)n2)c1,0,0.09386638,21642 -199535,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1OC,0,0.1849508,15296 -199587,CC1CCCC(C)N1C(=O)CSc1nnnn1C1CCCC1,0,0.11240506,20464 -199588,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2C)n1C,0,0.08568684,22072 -199602,CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.05726834,23186 -199619,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1,0,0.23698168,12064 -199628,O=C(c1ccco1)N1CCN(Cc2cccc3ccccc23)CC1,0,0.26935512,10336 -199635,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.27528545,10034 -199638,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,0,0.5951566,2199 -199648,COc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1OC,0,0.10419124,20990 -199663,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccccc3)nc2s1,0,0.38336426,6137 -199666,CSc1nsc(SCC(=O)Nc2ccccc2F)n1,0,0.18403038,15357 -199668,Cc1cc2c(SCC(=O)NC3CCCCC3)ncnc2s1,0,0.2645959,10576 -199669,O=C1CC(NC2CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1,0,0.07703539,22504 -199678,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.1712268,16285 -199681,CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccco1,0,0.24989323,11325 -199695,O=C(Nc1cccc(F)c1)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.09710607,21452 -199724,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.07784459,22472 -199745,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1,0,0.13449885,18836 -199751,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,0,0.4092382,5462 -199765,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.18732646,15121 -199776,C/C(CC(=O)Nc1ccccc1C#N)=N\NC(=O)c1ccncc1,0,0.061165437,23090 -199779,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC,0,0.22448677,12771 -199782,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)o1,0,0.1538655,17505 -199796,N#Cc1cc(C#N)c(SCC(=O)NCC2CCCO2)nc1N,0,0.33094653,7791 -199808,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.2508266,11268 -199816,Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1,0,0.14668654,17990 -199818,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.22021782,13014 -199842,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.25131285,11253 -199849,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1730715,16128 -199861,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1,0,0.08961562,21871 -199865,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2F)CC1,0,0.05386411,23265 -199866,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1,0,0.07319754,22667 -199867,Cc1ccc(C(=O)C2CCN(CC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.20673667,13786 -199895,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.12348723,19677 -199897,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.07262182,22687 -199912,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.33676162,7620 -199916,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)C1CCCCC1,0,0.23627123,12107 -199921,O=C(COc1ccc(Cl)cc1Cl)NNC(=O)c1cccnc1,0,0.116564915,20175 -199931,COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.16690879,16569 -199952,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1,0,0.6298169,1751 -199954,COc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccc(OC)cc2)cc1,0,0.20686914,13781 -199956,O=C(NCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.104297906,20983 -199960,COc1cccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1,1,0.30067146,8958 -199965,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.10150613,21151 -199990,N/C(=N\OC(=O)c1cccs1)c1cccnc1,0,0.20902212,13649 -200010,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.10034449,21233 -200015,O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1,0,0.23605436,12120 -200017,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1,0,0.05707771,23191 -200019,COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,0,0.5023602,3542 -200025,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCOCC1,0,0.13125706,19073 -200032,COc1ccc(OC)c(NC(=O)CSc2nc3scc(C)c3c(=O)[nH]2)c1,0,0.4786758,3992 -200043,CC1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.10997505,20622 -200048,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1,0,0.074292265,22616 -200050,COc1ccc(N2CC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1,0,0.1172532,20123 -200070,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.12337175,19688 -200083,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)C(=O)N1CCCC1,0,0.198053,14370 -200092,O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)N2CCOCC2)c1,0,0.16622521,16630 -200093,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,0,0.17183982,16244 -200096,COc1cc(C(=O)Oc2cccc(/C=N/NC(=O)c3cccnc3)c2)cc(OC)c1OC,0,0.6095778,1990 -200098,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,1,0.6393893,1644 -200099,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1,0,0.053405054,23273 -200101,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.06067189,23106 -200115,CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.08578713,22061 -200118,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.07378704,22637 -200121,COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1,0,0.19285715,14728 -200152,O=[N+]([O-])c1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1,0,0.3057411,8766 -200173,COc1ccccc1NC(=O)NC1(C)CCS(=O)(=O)C1,0,0.09579696,21532 -200207,Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C)cc1,0,0.1869835,15145 -200208,Cc1ccccc1N1CC(C(=O)NC2CCCC2)CC1=O,0,0.1323466,18993 -200218,Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(C)c1,0,0.24438791,11641 -200222,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C)CC1,0,0.17438574,16038 -200236,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F,0,0.22127084,12956 -200264,COCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.100274004,21238 -200273,Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.09431101,21610 -200293,COc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O,0,0.13261816,18964 -200297,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c(OC)c1,0,0.16994318,16361 -200331,CCOc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccco1,0,0.16167483,16942 -200360,COc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.1095482,20672 -200375,COc1ccccc1-n1nnnc1SCC(=O)NC1CCCCC1,0,0.11759705,20096 -200397,CC(C)n1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09794985,21399 -200400,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.081821814,22261 -200415,O=C(CN1C(=O)c2cccc3cccc1c23)NC1CCCC1,0,0.2343747,12207 -200422,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1ccccc1F,0,0.15870033,17181 -200453,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2F)cc1,0,0.10860575,20726 -200463,O=C(Nc1ccc(Br)cc1)c1ccc(-n2cnnn2)cc1,0,0.26072767,10785 -200498,CCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1,0,0.38435698,6107 -200504,CCCCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1,0,0.18144144,15525 -200542,COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.18561742,15246 -200547,Cc1ccc(C)c(NC(=O)c2ccc3nccnc3c2)c1,0,0.43973932,4763 -200555,Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.51031554,3412 -200577,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.24246693,11754 -200582,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.25927565,10856 -200586,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.13011919,19178 -200595,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.10152716,21149 -200602,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.10930457,20687 -200610,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1ccccc1,0,0.2531833,11139 -200611,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1,0,0.07864989,22427 -200612,COc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.08770905,21975 -200613,COc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)C(C(=O)NC(C)(C)C)C(C)C)cc1,0,0.09976922,21287 -200626,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Cl)c2)n1,0,0.06525356,22977 -200630,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1,1,0.8136368,347 -200635,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.16912189,16421 -200644,O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1ccccc1[N+](=O)[O-],0,0.104328714,20981 -200656,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.21151681,13490 -200664,O=C(CSc1ncnc2sc3c(c12)CCC3)N1CCOCC1,0,0.13907847,18521 -200670,CCc1ccc(N2CC(C(=O)N/N=C/c3ccccc3OC)CC2=O)cc1,0,0.38541597,6077 -200681,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.15232472,17605 -200684,CC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.11361628,20386 -200692,CCCCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1,0,0.08495917,22103 -200707,CCC(C)(C)n1nnnc1C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1804081,15604 -200709,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.17495143,15995 -200721,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.0713654,22744 -200734,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21,0,0.14465405,18161 -200740,O=C(N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.093092985,21693 -200752,COc1cccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.12068095,19885 -200753,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.36432976,6688 -200763,CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.12741134,19389 -200776,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1,0,0.1588542,17169 -200787,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1,0,0.5120277,3384 -200792,CCOc1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1,0,0.24986447,11328 -200796,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)c3)C2)cc1,0,0.2650932,10548 -200797,CC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCC1,0,0.11008669,20614 -200802,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.25461224,11066 -200843,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1)Nc1nccs1,0,0.07071024,22776 -200850,CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)cc1,0,0.100254774,21240 -200865,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.09769318,21418 -200867,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2101674,13575 -200886,Cn1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08358656,22187 -200887,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccco3)c(=O)[nH]c12,0,0.5118753,3391 -200895,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Cl)cc1,0,0.26135975,10746 -200898,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1nccs1,0,0.09599103,21513 -200899,COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccc(OC)c(OC)c1,0,0.12264496,19744 -200902,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(C(C)C)cc2)no1,0,0.1170908,20133 -200903,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1,0,0.094887905,21579 -200907,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1,0,0.08789283,21961 -200909,COc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.1285243,19298 -200914,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC(Cl)=CN21,0,0.11934705,19975 -200982,COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1,0,0.1266141,19449 -200990,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.14133537,18383 -201020,O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCCC1,0,0.23014915,12467 -201022,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)c1OC,0,0.24769531,11458 -201048,CC(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)OCO3)c1,0,0.103820525,21024 -201053,CCOc1ccc(N2CC(C(=O)N3CCCC3)CC2=O)cc1,0,0.093179636,21689 -201056,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)nc1C,0,0.22558458,12717 -201085,COc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1,0,0.1945065,14624 -201088,COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.10709969,20820 -201094,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1,0,0.0756459,22576 -201100,Cc1cccc(C(=O)NCCCNC(=O)c2ccco2)c1,0,0.12510931,19560 -201112,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1C,0,0.073770195,22638 -201113,CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.12357041,19662 -201146,O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCCCC1,0,0.20815471,13697 -201149,Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)c1,0,0.1262778,19473 -201150,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1,0,0.055172767,23229 -201166,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.08855143,21928 -201178,CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.18609853,15216 -201214,CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21,0,0.2521256,11205 -201216,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.18660961,15175 -201240,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1,0,0.15032054,17744 -201255,COc1ccc(C(C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.10609778,20878 -201267,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1C,0,0.11999046,19928 -201277,Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.12619433,19478 -201304,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1Cl,0,0.11158709,20520 -201306,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1,0,0.121803455,19805 -201307,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1,0,0.11398185,20359 -201334,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.105167426,20935 -201341,CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1ccccc1F,0,0.10900988,20703 -201345,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.19387859,14661 -201379,COc1ccccc1OCc1ccc(C(=O)N2CCCCC2)o1,0,0.12745388,19385 -201390,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.06694259,22916 -201391,CC(C)C(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.06674462,22927 -201409,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1OC,0,0.5058858,3480 -201413,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.1734643,16093 -201435,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21,0,0.6244633,1812 -201442,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1,0,0.15887593,17166 -201446,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCCC3)ccc12,0,0.18713273,15132 -201470,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1,0,0.20265354,14083 -201494,CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.22809114,12569 -201501,Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)n1,0,0.06768804,22896 -201505,COc1cc2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2cc1OC,0,0.7226495,917 -201519,CCOC(=O)c1c(NC(C)=O)sc(C(=O)NC2CCCC2)c1C,0,0.222056,12916 -201527,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1Cl,0,0.23836923,11989 -201540,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.20729458,13750 -201546,CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.1271162,19414 -201550,CCc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.12179327,19808 -201576,CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.09492367,21577 -201602,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1,0,0.2936572,9228 -201623,CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.48708335,3813 -201658,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.19286971,14727 -201668,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10071512,21212 -201674,O=C(CNCCc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.26223966,10698 -201679,CC(C)(C)c1nc(SCC(=O)NC2CCCC2)c2ccccc2n1,0,0.39758742,5747 -201697,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1,0,0.27278763,10173 -201726,CCOc1ccccc1NC(=O)Cn1nc(-c2ccco2)ccc1=O,0,0.25342306,11131 -201727,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,1,0.073451,22651 -201732,CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1,0,0.13468172,18822 -201751,COc1ccccc1N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.13810611,18597 -201760,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1C,0,0.13477395,18813 -201769,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.1527348,17580 -201773,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1,0,0.080508366,22329 -201774,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(C(C)=O)c2)cc1,0,0.14156951,18363 -201776,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1,0,0.7170253,962 -201788,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)c1,0,0.123185106,19705 -201803,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc2c(c1)OCCO2,0,0.15706883,17286 -201804,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.08045213,22334 -201822,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1c(F)cccc1Cl,0,0.22355528,12820 -201838,CC(=O)Nc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.16318797,16821 -201846,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NC1CCCC1,0,0.11571955,20230 -201852,O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NCc1ccc(F)cc1,0,0.20047373,14203 -201866,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NCCc1ccccc1,0,0.108000636,20766 -201894,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cnccn1,0,0.11620631,20201 -201906,Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2,0,0.43716687,4822 -201908,Nc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2,0,0.4335234,4895 -201919,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.15386032,17508 -201920,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.12225731,19767 -201931,CCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CCCC1,0,0.17051712,16335 -201945,O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc21,0,0.33048716,7804 -201950,Cc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.12326724,19696 -201959,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2C)CC1,0,0.21253645,13421 -201978,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cc(C)ccc2C)cc1,0,0.13982558,18475 -201980,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.19884086,14330 -201984,COCC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.09695731,21461 -201985,CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.031106308,23509 -201986,CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.15926485,17139 -201998,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)no1,0,0.24483599,11619 -202003,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.16744207,16541 -202015,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1C,0,0.16331883,16810 -202042,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC1CC1,0,0.12522523,19553 -202053,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.49240848,3718 -202054,CCCc1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,0,0.464223,4278 -202058,O=C(COC(=O)c1cccs1)NCc1cccs1,0,0.14182086,18351 -202062,O=C(NCc1ccc(F)cc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.183152,15403 -202063,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.14677145,17981 -202066,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1,0,0.16410574,16755 -202067,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCCC1,0,0.19029604,14920 -202070,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.1434296,18239 -202077,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1,0,0.07741326,22489 -202080,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.09021841,21841 -202093,Cn1cnc2cc(NC(=O)COc3ccccc3)ccc21,0,0.2621831,10702 -202099,COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1C,0,0.10903328,20702 -202112,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1,0,0.09635507,21497 -202124,Cc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.13992633,18470 -202149,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.13187678,19029 -202154,CCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.09590794,21521 -202155,CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.040693175,23460 -202159,O=C(NCCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.12751243,19377 -202163,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.2923391,9283 -202215,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CC(C)c3ccccc3)cc2)n1,0,0.16079088,17024 -202219,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccs1,0,0.23670608,12083 -202220,Cc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.23492473,12182 -202221,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.11781213,20078 -202227,NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.49452698,3671 -202228,O=C(O)CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S,0,0.8279427,278 -202235,COC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1,0,0.19269116,14742 -202255,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.109524846,20674 -202256,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.15711929,17281 -202286,Cc1c(C(C)(C)O)[nH]c2ccc(C#N)cc12,0,0.30124593,8936 -202288,COC(=O)c1ccc2[nH]cc(CCO)c2c1,0,0.27050006,10276 -202314,CCc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.7019601,1095 -202352,CCOc1ccccc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.1844784,15332 -202353,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.12373162,19651 -202362,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCN1CCOCC1,0,0.30762842,8696 -202366,COc1cc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc(OC)c1OC,0,0.6363849,1685 -202369,O=C(Nc1ccccc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.1740984,16054 -202371,O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.035997782,23490 -202376,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1F,1,0.24547453,11589 -202392,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.05851418,23157 -202404,CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.15111424,17687 -202411,Cc1ccnc(SCC(=O)N2CCc3ccccc32)n1,0,0.13365898,18900 -202416,CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)CC1,0,0.56401944,2631 -202436,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.085317746,22086 -202439,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.15940854,17130 -202462,CC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.10397535,21010 -202467,Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccco1,0,0.33998558,7505 -202471,COc1ccc2oc(=O)c(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1,0,0.26169863,10730 -202479,Cc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.38325897,6144 -202509,CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.09055366,21822 -202529,CC(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.10769633,20784 -202563,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1,0,0.111313514,20541 -202569,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.1642858,16748 -202574,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.20372103,14009 -202577,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1,0,0.16366436,16783 -202580,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)cc1,0,0.16489571,16709 -202603,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,0,0.3742182,6409 -202622,O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1cccc(F)c1,0,0.11414483,20345 -202623,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1cccc(F)c1,0,0.12912576,19249 -202635,O=C(CSc1ncccn1)Nc1cccc2ccccc12,0,0.20668882,13791 -202644,O=C(CSc1nccc(=O)[nH]1)NC1CCCC1,0,0.10725923,20808 -202653,C=CCOc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1,0,0.8824855,94 -202657,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2Cl)s1,0,0.14685749,17976 -202670,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)c1,0,0.23654056,12094 -202673,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(Cl)c1,0,0.30982357,8597 -202675,O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1,0,0.12341726,19686 -202682,COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.14388412,18205 -202706,CCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.35948288,6864 -202714,O=C(CN1C(=O)COc2ccccc21)NCCN1CCOCC1,0,0.06823475,22880 -202738,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1Cl,0,0.15129563,17671 -202758,COc1ccccc1NC(=O)CSc1nnnn1C1CCCC1,0,0.109549485,20671 -202759,CC(C)(C)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1,0,0.4884066,3787 -202764,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12306794,19712 -202786,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.0712235,22750 -202789,C=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,0,0.190679,14888 -202790,Cc1c(C(=O)N2CCCc3ccccc32)oc2ccccc12,0,0.6509538,1545 -202802,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.0944067,21605 -202805,CCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1,0,0.10822427,20746 -202808,Cn1cc(Cl)c(C(=O)OCC(=O)c2ccccc2)n1,0,0.18011978,15622 -202814,CSc1nnc(CCNS(=O)(=O)c2ccccc2Br)n1C,0,0.12799524,19332 -202815,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1F,0,0.17848492,15747 -202828,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccccc1,0,0.18621512,15209 -202831,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCCC2)c(OC)c1,0,0.16877487,16439 -202832,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccccn1,0,0.12669967,19442 -202834,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccnc1,0,0.08437441,22144 -202838,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1,0,0.17402013,16061 -202861,CCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc(C)c3C)cc2)CC1,0,0.21256195,13417 -202872,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1,0,0.7869922,486 -202881,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC1,0,0.23543835,12153 -202885,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16270173,16858 -202903,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1,0,0.38376686,6122 -202904,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccc(C)o1,0,0.20088398,14182 -202924,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1Cl,0,0.053371605,23274 -202957,Cc1cc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)ccc1Cl,0,0.30839106,8666 -202966,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.11941151,19971 -202974,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc(F)c3)n2)o1,0,0.11266814,20444 -202978,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1,0,0.38459128,6098 -202982,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1cccc(C(F)(F)F)c1,0,0.17080666,16315 -202996,COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.111347586,20538 -203002,COc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1,0,0.106033884,20885 -203007,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.08071786,22314 -203020,CCOCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.3085502,8659 -203038,CCn1c(=O)c2c(nc(SCC(=O)N3CCC(C)CC3)n2C)n(C)c1=O,0,0.043886717,23416 -203071,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.0688236,22845 -203076,COc1cc(C(=O)NNC(=O)c2ccco2)cc(OC)c1OC,0,0.185929,15229 -203080,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.11897334,20000 -203092,COc1cc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc(OC)c1OC,0,0.6326196,1722 -203094,Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)no1,0,0.16336383,16807 -203098,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c1,0,0.17474152,16012 -203104,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1,0,0.06491978,22981 -203107,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1,0,0.07522993,22586 -203110,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.065835536,22955 -203123,CC(C)(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.23204626,12343 -203124,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(CCc4ccc(F)cc4)C3)s2)cc1OC,0,0.23055173,12439 -203127,COc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.24542728,11592 -203131,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.116569914,20174 -203172,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCC1CCCO1,0,0.07780896,22476 -203173,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.06961583,22818 -203178,CCc1cc2ccc(C)cc2nc1SCC(=O)NC1CCCC1,0,0.25915402,10863 -203184,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F)NCc1ccco1,0,0.1234494,19681 -203197,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1,0,0.16127037,16980 -203199,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nncs1,0,0.1548991,17438 -203219,O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2N1,0,0.25668418,10972 -203225,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.1748611,16005 -203232,Cc1cc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)no1,0,0.81113344,357 -203235,Cc1cc(C)c(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c(C)c1,0,0.17768274,15798 -203250,COc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1OC,0,0.20352896,14026 -203259,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OCC,0,0.273273,10148 -203289,CC1CCN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.1366571,18702 -203298,O=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.62777853,1768 -203309,CCN(CC)Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N,0,0.38934094,5966 -203311,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C)c1ccc(-c2ccccc2)cc1,0,0.4928428,3706 -203318,COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.22272305,12875 -203328,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.42592818,5062 -203330,Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1,0,0.5479131,2837 -203334,CCc1cccc(C)c1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.100919954,21195 -203348,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC4(CC3)OCCO4)=C2)cc1OC,0,0.09779095,21410 -203352,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C,0,0.14492783,18135 -203374,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1C,0,0.21545209,13275 -203383,CCC1CCCCN1C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.064649895,22988 -203419,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Br)cc2)s1,0,0.42320418,5121 -203420,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3F)s2)c1,0,0.35901555,6875 -203422,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1,0,0.2749085,10054 -203427,CCC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.15095286,17696 -203438,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccco1,0,0.15313049,17552 -203488,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.16899076,16428 -203501,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.15650786,17326 -203531,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1,0,0.33435193,7689 -203532,Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.32691967,7931 -203562,CCN(C(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O)c1cccc(Cl)c1,0,0.35658914,6957 -203576,CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.12895891,19260 -203584,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.139176,18511 -203596,Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.4583515,4403 -203602,Cc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1C,0,0.12910551,19251 -203626,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)C1,0,0.31125563,8536 -203661,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1,0,0.41859028,5226 -203688,Cc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)cc1C,0,0.451553,4533 -203691,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)cc1,0,0.49145812,3729 -203707,COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)[nH]c3c2)CC1,0,0.41007054,5443 -203708,O=C(c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccccc2)CC1,0,0.24591963,11560 -203713,CCOc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.09913484,21324 -203723,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O,0,0.16043623,17050 -203750,COc1cccc(-c2cc(C(=O)NCC3CCCO3)on2)c1,0,0.18070653,15576 -203753,COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.1435164,18233 -203757,O=C1COc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1,0,0.17763153,15802 -203780,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.3667432,6618 -203781,CCOC(=O)c1c(S(=O)(=O)NCc2ccc(OC)cc2)c(C)n(C)c1C,0,0.27843305,9881 -203790,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1,0,0.24951558,11357 -203807,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCOCC1,0,0.16036187,17054 -203809,COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1,0,0.328857,7861 -203810,COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1,0,0.2771326,9935 -203816,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccco2)on1,0,0.5444382,2894 -203823,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1,0,0.44050935,4744 -203831,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)nc(C)n12,0,0.13368687,18896 -203847,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCc1ccccc1)OCC(=O)N2,0,0.17975661,15653 -203854,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccccc1,0,0.13484716,18810 -203882,CCN(C(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1)c1cccc(C)c1,0,0.2485946,11411 -203890,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.17316926,16119 -203891,Cc1cccc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)c1,0,0.2544198,11074 -203899,COc1ccc(OC)c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,0,0.22118704,12962 -203906,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.13443303,18844 -203917,Cc1cccc2c1cnn2C(=O)CCC(=O)NCC(C)c1ccccc1,0,0.079003744,22407 -203918,CCOc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1,0,0.34592593,7285 -203927,CC1CCCCC1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.20447288,13957 -203943,O=C(NCCCN1CCOCC1)C1CCCN(S(=O)(=O)N2CCCCC2)C1,0,0.07362214,22647 -203948,CN(C)CCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.16530813,16685 -203962,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CC(=O)Nc4ccccc43)c2)on1,0,0.5334447,3062 -203967,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4C)CC2)c1,1,0.71634084,967 -203971,CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2,0,0.74333763,763 -203983,Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.0665756,22934 -203985,Cc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.28839692,9446 -203986,CNc1c(NS(=O)(=O)c2ccc(OC)cc2)c(=O)oc2ccccc12,0,0.60648596,2048 -203995,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(=O)n2[nH]1,0,0.2519018,11223 -203997,CCOc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.50507635,3487 -204009,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCCC1,0,0.16437632,16742 -204011,N#CCCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.25938612,10851 -204018,Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)s1,0,0.12621692,19475 -204026,CC1=C(C(=O)Nc2ccccc2C(=O)N2CCC(C)CC2)SCCO1,0,0.089195184,21891 -204037,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C(=O)N1CCCC1,0,0.15141755,17661 -204042,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C(=O)N1CCCCC1,0,0.31886694,8225 -204045,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCC(C)c2ccccc2)c(C)n1C,0,0.132021,19019 -204046,CCN(Cc1ccccc1)S(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.1716139,16261 -204060,COc1cccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)c1,0,0.1567567,17308 -204074,COc1cccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.20949377,13612 -204157,COc1cc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc(OC)c1OC,0,0.07266453,22686 -204162,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1F,0,0.12024557,19913 -204183,NC(=O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cs1,0,0.23973955,11913 -204190,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.054061618,23260 -204196,Cc1nn(CC(=O)NCCCN2CCCCC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.1116585,20513 -204202,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1,0,0.10309173,21055 -204213,COc1ccc(C(=O)N/N=C(\N)c2cc3ccccc3oc2=O)cc1,0,0.38567093,6074 -204218,COCc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N,0,0.35233772,7088 -204228,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)ccc21,0,0.31268874,8474 -204244,Cc1cccc(CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.07046507,22787 -204266,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.20020789,14219 -204272,CCOc1ccccc1CNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.24917515,11375 -204283,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2,0,0.10264027,21076 -204292,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)Cc1ccc(F)cc1,0,0.61683,1893 -204319,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1,1,0.69068736,1172 -204338,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1,0,0.19762653,14392 -204372,CC1Cc2cc(S(=O)(=O)NCCC(=O)N(C)Cc3ccccc3)ccc2N1C(=O)C1CC1,0,0.13362204,18903 -204376,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O,0,0.2789114,9856 -204410,CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1,0,0.342263,7417 -204425,Cc1cccc(C(=O)NNC(=O)c2c(-c3ccccc3Cl)noc2C)c1O,0,0.52139467,3254 -204442,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc(OC)cc3)ccc21,0,0.17836016,15756 -204456,Cc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18254647,15452 -204467,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1,0,0.26614577,10485 -204477,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)C1,0,0.11720325,20125 -204503,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1,1,0.9567419,5 -204509,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(Br)cc3)nc2n1,1,0.48165137,3929 -204514,Cc1cc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)no1,0,0.61162907,1951 -204517,Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.107676476,20787 -204539,COc1cc(CCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4)CC3)oc3ccccc23)on1,0,0.37263405,6445 -204580,O=c1[nH]c(=S)[nH]cc1S(=O)(=O)c1cccc(Cl)c1,0,0.24283521,11733 -204588,CC(=O)n1ccnc1,0,0.17986783,15642 -204590,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0,0.7573737,670 -204600,CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.15804401,17208 -204605,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.23175193,12369 -204632,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1Br,0,0.18337697,15391 -204639,CCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1,0,0.09806064,21393 -204651,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.26902044,10347 -204674,COCCc1nc2ccc(C(=O)NCc3cccc(-n4cccn4)c3)cc2o1,0,0.34439275,7336 -204676,COc1ccc(CCNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.095854,21526 -204677,Cc1oc(-c2ccc(F)cc2)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.0683471,22873 -204697,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl,0,0.1869656,15146 -204703,Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C,0,0.2579105,10915 -204715,CN(Cc1nccn1C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.36528558,6663 -204722,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cn1,0,0.3003947,8971 -204758,O=C(NC1CCCC1)c1ccc(Cl)s1,0,0.27876332,9867 -204760,CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCOCC1,0,0.12752491,19376 -204763,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.109144524,20697 -204764,Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.39638534,5780 -204768,O=C(CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O)NCC1CCCO1,0,0.18738793,15118 -204771,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.17180854,16250 -204786,O=C(c1ccc(Cl)s1)N1CCCC(CO)(CCc2ccccc2)C1,0,0.22951199,12496 -204789,CSc1ccccc1OCc1cc(C(=O)NCc2csc(C(C)C)n2)no1,0,0.3536105,7046 -204815,COc1ccc(C(=O)NCc2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.0825785,22232 -204832,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccc(=O)oc2)C1,0,0.17302717,16136 -204841,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1Cl)Nc1ccccc1,0,0.14370464,18216 -204848,Cc1cc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)cc1Br,0,0.23682453,12077 -204864,CSCc1ccc(C(=O)N2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)o1,0,0.12655762,19455 -204898,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)sc2n1,0,0.19205879,14791 -204907,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.098463036,21372 -204920,Cc1ccc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cc1F,0,0.19299385,14720 -204952,CCCc1ccc2oc(C(=O)NCCc3cnn(C)c3)c(C)c2c1,0,0.33278453,7733 -204957,Cc1cc(C)cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.14836648,17863 -204975,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1,0,0.51255286,3372 -204979,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)on2)C1,0,0.17846265,15748 -204980,CC(=O)c1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1,0,0.10936983,20682 -204998,Cc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.2423761,11759 -205014,COCCC1CCCCN1C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.121193156,19857 -205022,COc1ccc(C(=O)NC(C)Cn2nc(C)cc2C)cc1OC1CCN(C(C)=O)CC1,0,0.058320902,23165 -205028,O=C(Nc1ccnn1C1CCN(C(=O)c2c(F)cccc2F)CC1)C1CC1,0,0.04605933,23387 -205036,Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2-n2cccc2)cc1,0,0.27232462,10197 -205053,COc1ccc(Cc2nc3ccc(C(=O)N(C)CC4COCCO4)cc3o2)cc1,0,0.3288664,7860 -205055,Cc1ncsc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1,0,0.2855765,9563 -205057,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCC1CCCO1,0,0.10596778,20889 -205096,COCCN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)CC1,0,0.11811486,20063 -205098,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)cc(OC)c1,0,0.081601426,22275 -205105,CCn1cc(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)cn1,0,0.24812147,11431 -205131,O=C(Nc1ccnn1C1CCN(Cc2ccc(O)c(Cl)c2)CC1)C1CCCC1,0,0.21376616,13349 -205138,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCCC3)c2)CC1,0,0.08630956,22043 -205153,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1,0,0.6584405,1471 -205160,CNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.4050482,5548 -205168,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.03548949,23496 -205170,COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.12103669,19866 -205191,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2ccc[n+]([O-])c2)C1,0,0.2087572,13669 -205192,Cc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1,0,0.08922066,21890 -205195,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.080613226,22323 -205199,Cc1ccc(S(=O)(=O)NC(=NCc2ccccc2)c2ccc(F)cc2)cc1,0,0.59714395,2176 -205206,CC(C)n1c(SCC(=O)NC2CC2)nnc1-c1ccco1,0,0.09043194,21829 -205213,Cc1cccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)c1C,0,0.14128911,18387 -205222,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1c(Cl)cccc1Cl,0,0.14447846,18172 -205224,COc1ccc2nc(CNC(=O)C3CCC(=O)N(CCc4ccccc4)C3)[nH]c2c1,0,0.18189357,15492 -205240,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccccc1,0,0.43739095,4817 -205248,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.62142634,1852 -205272,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)N1CCCC1,0,0.13513951,18794 -205278,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.042871837,23429 -205286,COc1cccc(OC)c1C(=O)Nc1ccc(Br)c(C(=O)c2ccccc2)c1,0,0.6447257,1595 -205290,COc1ccccc1N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.6260519,1795 -205309,CCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O,0,0.35523593,6991 -205313,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.09691196,21465 -205314,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)cc2CC1C,0,0.07872358,22422 -205322,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.20138024,14155 -205327,Cc1ccc(CCN2CC(C(=O)NCCCN3CCCCC3)CC2=O)cc1,0,0.12343975,19684 -205339,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OC,0,0.11375855,20371 -205348,COc1ccc(CN2CC(C(=O)NCCCN3CCCC(C)C3)CC2=O)cc1,0,0.07062065,22780 -205357,Cc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1,0,0.44832456,4594 -205370,O=C(NCc1ccccc1F)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.17671108,15873 -205387,COc1ccc(NC(=O)CSc2nc(SC)ns2)c(OC)c1,0,0.24741207,11479 -205390,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)s1,0,0.12826349,19313 -205392,O=C(NC1CCN(C(=S)Nc2ccccc2)CC1)C1CCCCC1,0,0.11243997,20461 -205396,O=S(=O)(NCCc1ccccc1)c1ccc(-n2cnnn2)cc1,0,0.23425323,12211 -205412,Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.27123228,10248 -205442,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1,0,0.13126272,19071 -205453,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.108121276,20756 -205471,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCCc1ccccc1,0,0.08330701,22197 -205493,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20668188,13792 -205513,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1Cl,0,0.17375368,16077 -205523,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1,0,0.11135378,20537 -205532,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C)s2)cc1,0,0.12565684,19513 -205535,Cc1ccc(S(=O)(=O)NC2=NCN(C(C)C)CN2)cc1,0,0.17635159,15899 -205552,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1,0,0.24563321,11579 -205559,Cc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.35544914,6985 -205574,COc1ccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1OC,0,0.55456173,2748 -205578,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3oc(C)c(C(C)=O)c3c2)c1,0,0.61518896,1917 -205584,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.1056706,20905 -205587,CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1,0,0.21885987,13091 -205588,COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.13016795,19177 -205595,COc1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1,0,0.21739426,13162 -205628,CCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.35054892,7144 -205643,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.21131209,13505 -205667,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.17653337,15888 -205672,Cc1cc(C)n(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)n1,0,0.104032755,21003 -205687,Cc1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.16588292,16649 -205700,COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.17231306,16197 -205702,CC1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.20364471,14013 -205706,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1OC,0,0.15979193,17092 -205709,COc1ccccc1NC(=O)CCC(=O)OC(C)C(=O)c1ccccc1,0,0.11978239,19944 -205714,Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1,0,0.23466964,12195 -205725,O=C(COc1ccccc1Cl)NCCNC(=O)c1cnccn1,0,0.10796065,20769 -205729,O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccco2)CC1,0,0.09419595,21618 -205739,CN(CC(=O)N1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.062005017,23067 -205744,CC1(NC(=O)Nc2cccc3ccccc23)CCS(=O)(=O)C1,0,0.102758095,21073 -205779,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1C,0,0.28154993,9731 -205794,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1OC,0,0.06982949,22813 -205798,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.14570722,18078 -205814,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.09555958,21548 -205825,C=C1CCN(c2ccc(C(=O)NCc3ccc(C)cc3)cc2[N+](=O)[O-])CC1,0,0.32679588,7934 -205831,C=CCN=C1N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1CC,0,0.154392,17471 -205833,CCc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.1616697,16943 -205857,O=C(CNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.21658677,13203 -205859,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.37869966,6270 -205874,O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(Cl)c1Cl,0,0.32742003,7911 -205878,Cc1ccc(NC(=O)CS(=O)c2ccccc2N)c(C)c1,0,0.20734148,13745 -205882,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1C,0,0.18781398,15088 -205889,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])o1,1,0.9006675,56 -205895,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.093200386,21685 -205897,CCOc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.1713133,16279 -205922,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccc1F,0,0.19922467,14301 -205926,O=C(c1ccccc1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.18145308,15524 -205938,CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1,0,0.25489396,11051 -205958,Cc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccccc2F)o1,0,0.12974757,19201 -205969,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1C,0,0.39853224,5724 -206016,COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1,0,0.4867693,3820 -206026,O=S(=O)(NCCc1cccs1)c1ccc(Br)cc1,0,0.26012215,10813 -206028,CCc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.20201643,14118 -206033,Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.18049903,15595 -206057,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.10086426,21200 -206073,O=C(CCCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1,0,0.042212903,23439 -206075,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(C)cc2)cc1,0,0.13087448,19106 -206078,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.17824666,15765 -206084,COc1cccc(C(=O)NNC(=O)c2cccnc2)c1,0,0.11449501,20315 -206086,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2C1,0,0.51916224,3291 -206087,O=C(O)c1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.05906299,23142 -206094,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1,0,0.35128346,7125 -206116,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCN(C)C[C@@H]3C(C)C)cc2)CC1,0,0.110875316,20564 -206135,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.13108553,19088 -206139,COc1ccccc1CC(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.10922006,20693 -206147,CCOc1ccccc1NC(=O)COc1ccc2ccc(=O)oc2c1,0,0.23728791,12053 -206171,CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O,0,0.6810849,1273 -206176,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(C(C)(C)C)cs2)cc1,0,0.44552,4649 -206183,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1,0,0.13907903,18520 -206185,Cc1ncoc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.21083842,13535 -206190,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCCn2cncn2)cc1,0,0.32280934,8072 -206206,CCOc1ccc(N2CC(C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1,0,0.088669725,21916 -206209,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1nccs1,0,0.08664518,22030 -206213,O=C(NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1,0,0.14026634,18446 -206250,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.096753746,21472 -206253,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.068535045,22864 -206255,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.15175213,17632 -206258,CCOc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1,0,0.10460613,20964 -206263,Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.14138585,18379 -206276,COc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.31895068,8217 -206301,Cc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1,0,0.12881899,19266 -206303,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14700536,17968 -206306,Cc1nnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.041859284,23446 -206315,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1,0,0.12748529,19382 -206325,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)c1,0,0.0819477,22258 -206333,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccc4)CC(=O)N23)o1,0,0.16223612,16894 -206342,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.0964412,21493 -206366,Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.11911033,19990 -206372,CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.04295606,23425 -206378,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1)NC1CCCC1,0,0.061868124,23073 -206397,CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.12151432,19833 -206419,C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.4321139,4927 -206420,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.10177966,21132 -206421,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1OC,0,0.1278392,19347 -206435,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCc1ccccc1,0,0.21701105,13183 -206446,COc1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.11734446,20113 -206452,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1C(F)(F)F,0,0.24556464,11583 -206475,CC1CC(C)CN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)C1,0,0.045781046,23392 -206480,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.15216297,17614 -206483,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccnc2)cc1,0,0.117026955,20137 -206492,CN1CCN(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)CC1,0,0.09693248,21464 -206530,Cc1cc(C)cc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.096766576,21471 -206534,O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.12289131,19730 -206544,COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.15292251,17569 -206550,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1,0,0.0928376,21711 -206559,Cc1ccc(SCCN2CCC(O)CCC2=O)cc1,0,0.18696533,15147 -206570,COc1ccc(CNCC2COc3ccccc3O2)cc1,0,0.45368195,4488 -206572,OC(Cn1cnnc1)c1ccccc1,0,0.14650837,18001 -206590,O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.13446872,18842 -206628,COc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1,0,0.7461038,740 -206631,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2,0,0.525443,3185 -206640,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1,0,0.19326814,14700 -206646,COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)c1,0,0.104815125,20952 -206657,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1,0,0.18645507,15186 -206668,Cc1ccc2cc3cc(C(=O)NCCCN4CC(C)CC(C)C4)oc3nc2c1,0,0.51305515,3361 -206678,Cc1cccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)c1,0,0.80827594,377 -206680,CC1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)C1,0,0.16654103,16600 -206681,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.17628974,15906 -206690,CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.18931939,14987 -206697,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.12321537,19703 -206717,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.10690602,20831 -206729,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,0,0.40682635,5503 -206734,COc1ccc(-c2ocnc2C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.60433686,2079 -206750,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.28855398,9440 -206752,CCOC(=O)c1c(S(=O)(=O)NC2CCN(C(=O)OCC)CC2)c(C)n(C)c1C,0,0.062176194,23060 -206762,CC1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1,0,0.12254217,19751 -206764,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NC(C)c3ccccc3)cc2s1,0,0.34195906,7435 -206772,O=C(NCCCN1CCCCC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.19272342,14738 -206780,CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1,1,0.83758926,236 -206790,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(Cl)c1,0,0.21735802,13165 -206793,CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.23482184,12186 -206815,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccco1)CS(=O)(=O)C2,0,0.26209176,10711 -206836,CCc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2cc3occc3n12,0,0.15058339,17722 -206841,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3cccc(OC)c3)CC2)cc1,0,0.09481657,21582 -206849,O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccco2)on1,0,0.5119708,3386 -206860,Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c1,0,0.22648501,12656 -206861,CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1,0,0.608362,2013 -206862,COc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1,0,0.52906364,3132 -206863,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16246115,16883 -206866,Cc1nn(C(C)C(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.08256879,22233 -206879,CN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1,0,0.31831688,8248 -206881,COc1ccccc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.53587544,3019 -206895,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.06358624,23017 -206913,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.08622369,22044 -206920,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.14551793,18087 -206926,C[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.1823715,15465 -206959,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCN(Cc2ccc(F)cc2)C1,0,0.40680078,5504 -206975,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCCCCC1,0,0.14294526,18276 -206979,CCCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1,0,0.15371081,17516 -207000,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NC1CC1,0,0.17149246,16267 -207011,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCC(C)c3ccccc3)c(C)o2)c1,0,0.16044234,17049 -207014,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.44293034,4693 -207033,N#CC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O,0,0.16900873,16427 -207039,CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)CC1,0,0.15331969,17541 -207046,CCC(Cc1ccccc1)NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.3097872,8599 -207060,Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1,0,0.3696156,6531 -207068,Cc1cc2cc(C#N)c(SCC(=O)Nc3nonc3C)nc2cc1C,1,0.7793093,529 -207070,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.35381863,7034 -207096,Cc1c(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cccc1[N+](=O)[O-],0,0.25537562,11029 -207104,CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCOCC2)cc1,0,0.07255701,22694 -207122,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccccc1Cl,0,0.17964469,15665 -207137,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1,0,0.19602545,14515 -207138,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC(C)C2)s1,0,0.3104986,8571 -207148,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1,0,0.22624038,12673 -207164,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1OC,0,0.1931949,14704 -207178,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2,0,0.30589408,8759 -207183,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1,0,0.07768126,22480 -207217,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21,0,0.19092205,14877 -207225,Cc1ccc(OCC(=O)N/N=C/c2cccnc2)cc1C,0,0.2967197,9108 -207276,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.20825028,13691 -207286,Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccccc3)n2)cc1,0,0.18719557,15127 -207295,O=C(NCCCc1ccccc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.2966139,9112 -207296,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1,0,0.3809065,6205 -207318,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.084588945,22127 -207324,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1,0,0.5141175,3340 -207325,Cc1ccc2c(C)c(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)oc2c1,0,0.26989883,10307 -207337,COc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c(OC)c1,0,0.44772276,4609 -207358,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3C2=O)CC1,0,0.19762653,14393 -207386,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1N(C)C,0,0.09771817,21416 -207388,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.09255635,21723 -207406,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.13969244,18486 -207409,Cc1ccc(C)c(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1,0,0.28089917,9769 -207412,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.22437146,12777 -207415,COc1ccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1,0,0.17171964,16254 -207419,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(F)cc1,0,0.12227641,19766 -207422,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)c1C,0,0.40413034,5569 -207430,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1,0,0.25428495,11081 -207434,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCC1,0,0.29700032,9099 -207443,Cc1cccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c1,0,0.36173528,6773 -207459,Cc1cc(=O)n2nc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)sc2n1,0,0.1028525,21068 -207465,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)c1C,0,0.43663162,4835 -207468,CCOc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)cc(OCC)c1OCC,0,0.44389242,4680 -207473,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1Br,1,0.2733229,10145 -207480,COc1cccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.08510005,22093 -207512,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O,0,0.45113835,4538 -207523,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C,0,0.4220589,5152 -207534,Cc1ccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c(Cl)c1,0,0.76297194,641 -207548,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.061175767,23089 -207551,COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.10499277,20946 -207557,Cc1sc2ncn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.050247155,23327 -207564,CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1,0,0.3949255,5828 -207577,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cccs1,0,0.36382708,6703 -207581,CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1,0,0.27570596,10012 -207618,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)cc1,0,0.19019882,14930 -207621,O=C(NCc1ccc(Cl)cc1)c1cc2c(s1)CS(=O)(=O)C2,0,0.28198877,9717 -207627,CC1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.10884781,20712 -207651,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCCC4)n3)=C2)cc1,0,0.19611211,14507 -207655,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)co1,0,0.4053354,5538 -207666,Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(C)c1,0,0.14675261,17982 -207696,O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2)s1)c1ccccc1Cl,0,0.27927446,9843 -207707,COc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.13069007,19122 -207739,COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.18877217,15029 -207741,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1F,0,0.22855234,12546 -207744,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NC(C)C,0,0.1109946,20560 -207745,CCOc1nc2cnccc2n(CC(=O)Nc2c(C)cccc2CC)c1=O,0,0.12942441,19223 -207747,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1cc(F)ccc1F,0,0.10118469,21175 -207755,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)c1,0,0.1752275,15974 -207760,Cc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.23830049,11996 -207765,Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1C,0,0.12665622,19444 -207784,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1,0,0.20806418,13702 -207793,COc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)c(OC)c1OC,0,0.22534887,12729 -207804,COc1cccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.21550402,13271 -207818,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)co1,0,0.57665765,2459 -207848,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c(OC)c1,0,0.31345996,8448 -207849,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.07916412,22400 -207854,CC(C)c1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1,1,0.64774066,1568 -207866,Cn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.36205056,6760 -207872,Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.36183414,6770 -207874,COc1cc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1,0,0.32288373,8070 -207877,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.1556651,17387 -207883,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC,0,0.06456329,22993 -207884,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NC1CCCC1,0,0.054853138,23239 -207926,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1,0,0.31206986,8498 -207931,COC(=O)c1cc(NC(=O)Cn2nc(C)n3cccc3c2=O)cc(C(=O)OC)c1,0,0.0961563,21508 -207949,Cc1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C)C(=O)c1cccnc1O2,0,0.37051734,6514 -207960,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(O)cc1,1,0.9158773,36 -207964,O=C(O)c1cc(NN=Nc2cccc(S(=O)(=O)O)c2)cc([N+](=O)[O-])c1,0,0.19213794,14782 -207979,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2NC1=O,0,0.13764991,18631 -207985,CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccc(OC)cc1,0,0.31043214,8572 -207998,O=C(N1CCN(c2ccccc2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20577447,13867 -208008,Cc1cccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)c1C,0,0.144495,18171 -208022,CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.19565167,14547 -208028,CCCc1cc(C(=O)Nc2ccc(C#N)cc2)no1,0,0.21920195,13079 -208036,CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.20730318,13749 -208069,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCc1ccco1,0,0.16057304,17038 -208077,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1,0,0.53821546,2981 -208142,Cc1[nH]c(C)c(S(=O)(=O)N(C)Cc2ccccc2)c1C(=O)N1CCCC1,0,0.15370825,17518 -208144,Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.295044,9164 -208148,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,0,0.059788905,23129 -208149,CC(C)Oc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.30894175,8639 -208158,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.24055879,11871 -208194,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1OCC,0,0.114988126,20287 -208202,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.17862023,15736 -208211,COc1ccccc1N1CCN(C(=O)c2onc(C)c2Cl)CC1,0,0.35818082,6910 -208212,CCCCN(C)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.13202865,19018 -208262,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1,0,0.104042,21000 -208263,COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)N2CCOCC2)c1C,0,0.10744416,20798 -208266,COc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl,0,0.23242988,12315 -208287,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.3229284,8068 -208313,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F,0,0.12562273,19516 -208325,CCn1c(C)c(C)c2cc(C(=O)NCCc3ccco3)ccc21,0,0.49036303,3750 -208328,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)cc1,0,0.28791958,9471 -208348,CC1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.20170893,14133 -208352,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(F)cc2)n(C)c(=O)n3C)CC1,0,0.21133487,13500 -208360,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)n1,0,0.1762404,15908 -208364,CCOc1ccc(CCNS(=O)(=O)c2cn(C)cn2)cc1OCC,0,0.16031876,17056 -208367,CCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)CC1,0,0.15207851,17618 -208368,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1,1,0.74587667,741 -208369,CC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.59895986,2148 -208398,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.06349187,23021 -208433,COc1ccccc1NS(=O)(=O)c1cn(C)cn1,0,0.16396978,16761 -208445,Cc1ccccc1CNC(=O)C1CCCN(c2cnccn2)C1,0,0.21375443,13350 -208473,Cc1c(C(=O)Nc2ccccc2F)sc2nc3n(c(=O)c12)CCC3,0,0.48229462,3915 -208480,Cn1c(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc2sccc21,0,0.16356152,16793 -208481,CC1CCN(C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)CC1,0,0.04119486,23451 -208500,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCCCC1,0,0.315847,8354 -208516,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1C,0,0.48984686,3763 -208523,O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.099139765,21322 -208548,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,0,0.16156611,16951 -208549,CC(CNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21)c1ccccc1,0,0.38771328,6014 -208552,CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c2ccccc2O1,0,0.14837587,17860 -208581,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.13196337,19022 -208650,Cc1cccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.10769155,20785 -208654,O=C(/C=C/c1ccco1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.3455777,7300 -208658,CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.33233002,7750 -208664,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1,0,0.06381457,23007 -208673,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.11926264,19979 -208681,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.04795913,23361 -208729,COc1ccc(F)c(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.26389572,10602 -208742,CSc1ncccc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,0,0.3410864,7464 -208743,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N(C)c2ccccc2)cc1,0,0.17097564,16302 -208754,CCOc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C,0,0.12683216,19436 -208773,COC(=O)c1cc(S(=O)(=O)NCCc2cccc(C)c2)cn1C,0,0.15435116,17473 -208783,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.07109939,22755 -208789,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1,1,0.3348647,7677 -208798,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cn1C,0,0.16248047,16879 -208831,Nc1nonc1C(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.30186382,8918 -208832,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CC(C)O2,0,0.08308657,22208 -208836,COc1cccc(O)c1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.22623268,12674 -208851,O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(CC2CCOC2)CC1,0,0.38667238,6046 -208862,COc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1C,0,0.24353471,11691 -208870,CN(C)c1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.14023836,18449 -208871,COc1cccc(CN2CC(C(=O)NC3CCC3)CCC2=O)c1,0,0.098155744,21385 -208894,O=C(COc1ccc(Br)cc1)NC1CC1,0,0.16943757,16396 -208905,O=C1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CC1CCCCC1,0,0.07876922,22420 -208927,Cc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cs1,0,0.062259477,23055 -208929,Cc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1C,0,0.26014715,10812 -208948,O=C(NC(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.113137595,20414 -209057,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1F,0,0.18730322,15123 -209064,CC(=O)c1cccc(NS(=O)(=O)N2CCOCC2)c1,0,0.12860668,19291 -209066,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.07949416,22384 -209067,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)cc1,0,0.26115957,10757 -209076,CC1(C(=O)N/N=C/c2ccc3c(c2)OCO3)CC1(Br)Br,0,0.25196,11215 -209080,CN(Cc1cnccn1)C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.07415767,22624 -209084,CNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)ccc1C,0,0.15302886,17560 -209104,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1,0,0.24052976,11875 -209117,CC(=O)Nc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.3066165,8732 -209121,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cn1,0,0.5240428,3212 -209128,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)ncn3n2)cc1,0,0.35163778,7111 -209141,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1OC,0,0.09919648,21318 -209158,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)c(OC)n1,0,0.18870828,15034 -209160,Cn1c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc2ccccc21,0,0.36791897,6588 -209168,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.18039691,15606 -209170,COCc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)s1,0,0.18270569,15433 -209174,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)c1C,0,0.12155095,19828 -209183,Cc1cccc2sc(NS(=O)(=O)c3ccccc3)nc12,0,0.5455601,2874 -209196,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.25604245,11005 -209225,O=C1CCC(C(=O)N(CCO)Cc2ccccc2)CN1CCCN1CCOCC1,0,0.11899981,19998 -209226,COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)c1,0,0.09170695,21763 -209227,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.19109479,14867 -209243,CCc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1,0,0.36520118,6667 -209246,COc1ccccc1CN1CC(C(=O)NCc2c(F)ccc(C)c2F)CCC1=O,0,0.15950602,17121 -209249,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCN2CCCC2=O)c1,0,0.038413413,23474 -209254,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2=NNC(=O)CC2)cc1,0,0.4695652,4154 -209256,COC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.17704017,15848 -209270,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.0884813,21934 -209273,CSCCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.09140016,21777 -209284,COc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1O,0,0.3410488,7468 -209293,Cc1cc(C)nc(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.45047244,4548 -209301,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.23599114,12123 -209306,N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.31745553,8284 -209335,CC1CCN(Cc2nnnn2CCCC(=O)NCC(C)(C)N2CCOCC2)CC1,0,0.065685794,22960 -209369,COc1ccc(CCN2CC(C(=O)NCCc3cn[nH]c3)CCC2=O)cc1,0,0.09349711,21663 -209372,O=C(NCc1ccc(Cl)cc1)C1CCC(=O)N(C2CC2)C1,0,0.099950634,21264 -209373,Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.13791536,18612 -209397,COc1ccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.08928599,21885 -209398,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.1353045,18786 -209408,CCOC(=O)Cn1nc(NC(=O)COc2ccc(F)cc2)cc1C,0,0.13577712,18755 -209410,O=C(NCC1COCCO1)c1cc(COc2c(F)cccc2F)on1,0,0.1476153,17917 -209417,COc1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)o1,0,0.12913801,19247 -209423,O=C(COc1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.098739356,21348 -209433,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.09913536,21323 -209456,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.11237196,20466 -209459,O=C(c1ccncc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.11548713,20248 -209463,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C(C)c3ccon3)cc2)CC1,0,0.06578015,22956 -209464,Cn1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.063512444,23020 -209479,COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1168909,20145 -209482,CCN(CC)C(=O)C1CCCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)C1,0,0.20155543,14142 -209488,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.19594647,14522 -209505,O=C(c1nc2ccc(Cl)cn2c1CN1CCCC1)N1CCc2ccccc2C1,0,0.5090241,3431 -209507,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c1OC,0,0.06136051,23086 -209516,Cc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCCCC1,0,0.12467128,19590 -209525,COc1ccc(NC2CCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)C2)cc1,0,0.24052452,11877 -209543,COC(=O)C1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1,0,0.22321156,12845 -209548,O=C(COc1ccc(Br)cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.35696417,6948 -209556,O=C(CSc1nnnn1-c1cccc(O)c1)NC1CC1,0,0.110030465,20618 -209560,COc1ccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)cc1,0,0.21707185,13180 -209569,O=C(c1cccs1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.11148126,20529 -209570,O=C(NCCOc1cccnc1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.08988409,21860 -209579,CSc1ccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.21145344,13492 -209615,COC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1,0,0.19154379,14829 -209623,CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(F)(F)F)cc21,0,0.4039628,5574 -209637,O=C1CCN(Cc2ccc(O)cc2)CCN1CCO,0,0.18075807,15571 -209654,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1,0,0.3765699,6350 -209659,NC1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,0,0.83417886,250 -209696,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1,0,0.16133934,16977 -209745,CCOc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1,0,0.16207373,16905 -209758,NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.19573148,14540 -209760,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.12817049,19323 -209765,CCOc1ccccc1NC(=O)CSc1n[nH]c(N)n1,0,0.19203964,14792 -209775,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1,0,0.44825047,4595 -209777,CCc1ccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)cc1,0,0.22943789,12498 -209788,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1470629,17963 -209852,Cn1nnnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.1738982,16067 -209865,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc(OC)c1,0,0.14993437,17776 -209867,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(F)c(Cl)c1,0,0.13056241,19135 -209880,CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.23079297,12430 -209887,CCOC(=O)c1ccccc1NS(=O)(=O)c1cnn(CC)c1C,0,0.3038877,8845 -209905,Cc1c(C(=O)NC(=S)Nc2cccnc2)cccc1[N+](=O)[O-],0,0.22564834,12713 -209906,Cc1cccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.3107096,8562 -209912,Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1,0,0.73424447,818 -209913,Cc1c(C(=O)NC(=S)NCc2cccnc2)cccc1[N+](=O)[O-],0,0.19262889,14751 -209925,O=C(COc1ccc2ccc(=O)oc2c1)Nc1nccs1,0,0.16280831,16849 -209934,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1,0,0.07791573,22469 -209942,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC1C=CS(=O)(=O)C1,0,0.49145418,3730 -209946,CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.5816575,2403 -209961,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.1899652,14945 -209998,C=C(C)COc1ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.12317153,19706 -210022,CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(=O)O)CO1,0,0.101291694,21169 -210033,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2cc(O)c(Cl)cc12,0,0.3038761,8846 -210042,O=C(c1ccco1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.30859017,8656 -210054,CCN(Cc1ccncc1)C(=O)c1ccc(Br)o1,0,0.15242936,17596 -210056,COC(=O)c1ccc(C)c(NS(=O)(=O)c2cn(C)nc2C)c1,0,0.1467305,17984 -210062,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1OC,0,0.12777774,19352 -210066,COc1cccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.28005752,9801 -210072,COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.27065122,10270 -210074,O=C(CSc1ccccc1)NC1CCCCCC1,0,0.2098309,13587 -210082,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1Cl,0,0.06725887,22906 -210084,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.09997876,21263 -210108,COc1ccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1,0,0.08099254,22301 -210109,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)o1,1,0.25477165,11060 -210137,Cc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.29663238,9111 -210145,CCCc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.2382713,11998 -210152,Cc1cc2occ(CC(=O)NNC(=O)c3ccccc3)c2cc1C,0,0.25110707,11261 -210153,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1,0,0.1154319,20256 -210154,O=C(CCC1CCCC1)NNC(=O)c1cccc(Cl)c1,0,0.12031871,19908 -210163,COc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.090503976,21825 -210166,Cc1cc(C)c(S(=O)(=O)Nc2cc(C)on2)c(C)c1,0,0.29244092,9278 -210176,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(O)c1,0,0.10032818,21234 -210191,CCn1ncc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)c1C,0,0.15115952,17680 -210194,COC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.18285091,15417 -210202,C=CCn1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.11116274,20550 -210204,Cc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11664585,20161 -210217,O=C(COC(=O)c1cccc(-n2cnnn2)c1)Nc1c(Cl)cccc1C(F)(F)F,0,0.24700151,11503 -210221,N/C(=N\OC(=O)CCCc1ccccc1)c1ccccc1Cl,0,0.30268368,8885 -210222,Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)CCC3=O)c2)cc1,0,0.22306097,12856 -210224,Cc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1,0,0.659823,1457 -210243,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.17531663,15967 -210262,CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.15199518,17624 -210265,O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.250823,11269 -210268,CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.2505402,11292 -210276,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccccc1,0,0.2059188,13854 -210297,COc1ccccc1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.22715744,12618 -210299,NS(=O)(=O)c1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2)cc1,0,0.16207077,16906 -210313,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Br,0,0.17369051,16079 -210314,Cc1noc(C)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15899456,17156 -210397,CC(=O)Nc1ccc(S(=O)(=O)NNC(=S)NCC2CCCO2)cc1,0,0.1011542,21177 -210404,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC1CCCCCC1,0,0.1941623,14645 -210412,COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.117280856,20118 -210422,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.13250068,18980 -210424,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.07548312,22580 -210427,O=S(=O)(Nc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1,0,0.42814398,5008 -210432,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)c1,0,0.14520046,18112 -210435,CC1CCN(C(=S)NC(=O)c2ccco2)CC1,0,0.084023714,22164 -210449,Cc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1Br,0,0.25952482,10845 -210452,COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.2581052,10905 -210460,CCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C1CC1,0,0.0832222,22202 -210485,Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.5261997,3176 -210494,Cn1nccc1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.11175864,20508 -210495,CCCn1c(SCC(=O)NC2CCCCC2)nnc1C1CC1,0,0.08222616,22246 -210533,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(F)cc2)cc1,0,0.14267376,18296 -210535,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2cccc(Cl)c2Cl)cc1,0,0.21476805,13305 -210553,OCCCCO,0,0.19426115,14641 -210555,O=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1,0,0.12458316,19594 -210575,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCN1CCOCC1,0,0.1370938,18675 -210585,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCCCC1,0,0.08378849,22176 -210586,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCc2ccccc2C1,0,0.19186954,14803 -210592,Cc1cc(=O)oc2cc(NC(=O)c3c(Cl)cnn3C)ccc12,0,0.3964532,5779 -210604,CCn1cc(S(=O)(=O)NCCc2ccc(F)cc2)cn1,0,0.16346963,16799 -210615,O=S(=O)(Nc1ccon1)c1ccc(Br)cc1,0,0.2586403,10885 -210631,CCc1c(C(=O)NC(C)C2CCCO2)csc1C,0,0.10260165,21079 -210632,CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)s1,0,0.19797099,14371 -210637,CCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1,0,0.2660864,10489 -210643,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.13032813,19163 -210650,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.13802384,18603 -210668,COc1ccccc1CCNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.06737062,22902 -210674,Cc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl,0,0.16222747,16895 -210679,O=C(C1CCC(=O)N(C2CC2)C1)N1CCC(Oc2ccccc2F)CC1,0,0.057751093,23177 -210682,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2c(C)n[nH]c2C)no1,0,0.3899084,5949 -210688,O=C(CCC1CCN(C(=O)c2cccc(Cl)c2F)CC1)Nc1ccccc1,0,0.2199112,13040 -210699,COc1ccc(OC)c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c1,0,0.18783593,15085 -210708,COc1cc(C(=O)NCc2nc(C)cs2)ccc1OC1CCN(C(C)=O)CC1,0,0.06818381,22881 -210715,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccn1,0,0.062343773,23053 -210720,Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)c(C)o1,1,0.2654712,10528 -210725,Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)c2ccc(O)cc2O)cc1,0,0.51353204,3351 -210731,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(C)n1,0,0.17980225,15649 -210737,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCCC2)cc1,0,0.05513382,23231 -210746,Cc1ccc(CN2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.18277252,15425 -210761,Cc1c(C(=O)NC(c2ccccn2)C(F)(F)F)oc2c(F)cccc12,0,0.33654696,7626 -210768,Cn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.14621067,18032 -210771,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCC1,0,0.13066232,19125 -210774,Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.140731,18425 -210779,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1,0,0.34636116,7268 -210786,Cc1ccsc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.27726454,9928 -210796,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.24895966,11385 -210798,CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCCN(C)CC1,0,0.23742253,12046 -210800,COc1ccccc1CNS(=O)(=O)c1cccc2nsnc12,0,0.15540186,17399 -210818,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCCO1,0,0.097330116,21440 -210827,CC(C)(C)c1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.22897843,12524 -210834,CCc1nnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,0,0.085931495,22054 -210839,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.2180894,13121 -210848,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccco2)cc1,0,0.095824674,21531 -210866,COc1ccc(CCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.10064484,21216 -210873,COc1ccccc1CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.083509706,22190 -210895,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O,0,0.08965648,21868 -210906,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccc(OC)cc2)NC1=O,0,0.5941101,2222 -210918,Cc1nn(CC(C)C)c(Cl)c1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.27170935,10229 -210919,O=C(N/N=C/c1ccncc1)c1sc2ccccc2c1Cl,0,0.62135506,1853 -210922,O=C(Nc1ccccc1)c1ccc(-n2cnnn2)cc1,0,0.18337205,15392 -210923,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br,0,0.6602886,1454 -210937,O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)cc1O,0,0.32278967,8074 -210947,COc1ccc(/C(C)=N/NC(=O)CNC(=O)COc2ccccc2)c(OC)c1,0,0.17122361,16286 -210949,COc1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1OC,0,0.15752965,17250 -210954,C=CCc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1O,1,0.76508975,626 -210955,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2nc[nH]c2c1,0,0.67693496,1305 -210974,O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccco1,0,0.06904915,22836 -210981,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc(C(=O)O)cc1,0,0.21327434,13385 -210983,COc1ccc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)cc1[N+](=O)[O-],0,0.32149395,8125 -210985,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.06107692,23094 -211005,COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.36164922,6777 -211006,COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.37478015,6393 -211021,Cc1cc(C(=O)NNC(=O)c2cccc(N(C)C)c2)c(C)o1,0,0.13860491,18554 -211028,CCC(C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.055767097,23217 -211044,COc1ccc(C(=O)NNC(=O)C2(C)CC2(Br)Br)cc1,0,0.11555985,20242 -211064,CCCCC(CC)C(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.15255676,17588 -211081,COc1cccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.38785857,6010 -211091,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)n[nH]1,0,0.7309796,847 -211108,COC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.18257357,15450 -211121,CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3C)cc2)nnn1-c1nonc1N,0,0.68637794,1219 -211147,Cc1ccc(NC(=O)COC(=O)Cc2cccs2)c(Br)c1,0,0.060509294,23109 -211148,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CCOc1ccccc1,0,0.1043356,20980 -211149,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccn2)c1,0,0.45784378,4413 -211156,CCOc1ccccc1NC(=O)COC(=O)C1CCC1,0,0.067299664,22905 -211159,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.14735332,17933 -211161,C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2C1=O,0,0.11954653,19963 -211183,O=C(OCC(=O)c1ccc(Cl)s1)c1cnccn1,0,0.16361852,16786 -211206,COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,0,0.16000679,17079 -211208,Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1C,0,0.25787225,10919 -211245,COc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.19288124,14726 -211271,CSc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.09570071,21543 -211279,COc1cccc(CN2CC(C(=O)N3CCCO3)CCC2=O)c1,0,0.0959761,21515 -211288,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3O)CC2)C1=O,0,0.2764219,9976 -211293,COc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1,0,0.16939244,16398 -211296,CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.09396856,21638 -211305,CC(C)(C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.19960706,14270 -211347,CC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1,0,0.0794939,22385 -211370,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)CCCC3CCCC3)cc2)CC1,0,0.10774055,20779 -211380,COc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4nccs4)cc3o2)cc1,0,0.3432156,7390 -211384,CCOCc1cc(CN2CCCC(CNC(=O)c3ccco3)C2)ccc1OC,0,0.23273647,12293 -211388,Cc1ccc(NC2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1C,0,0.17969891,15660 -211394,CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)NC3CC3)nc2c1,0,0.13157786,19051 -211396,O=C1CN(C(=O)COc2c(F)c(F)cc(F)c2F)c2ccccc2N1,0,0.22031955,13008 -211401,O=C(NCCCN1CCCC1=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.2320806,12341 -211417,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1csnn1,0,0.21757014,13149 -211435,Cc1cc(C)c(OCC(=O)OC(C)C(=O)NC2CC2)c(C)c1,0,0.1469532,17971 -211462,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.18813604,15063 -211464,COc1ccc(CCN2CC(C(=O)NCC3(O)CCCCC3)CCC2=O)cc1,0,0.08171031,22270 -211473,COc1cccc(COC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1OC,0,0.09734334,21439 -211507,O=C(CCN1CCCO1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.08783876,21967 -211514,Cc1ccc(CN2CC(C(=O)N(C)CC(=O)Nc3cccc(F)c3)CC2=O)cc1,0,0.06430678,22997 -211517,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.11231337,20469 -211528,CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.09443125,21603 -211537,CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.063723385,23010 -211559,CN(CCOc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.11980423,19940 -211561,Cc1cc(C)c(OCC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1,0,0.59842426,2154 -211566,O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.49856788,3606 -211572,Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1[N+](=O)[O-],0,0.26139256,10744 -211579,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1,0,0.20579736,13864 -211609,O=C(NCCc1ccccc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.18897715,15013 -211650,CC(C)C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.084121324,22160 -211671,CCc1[nH]nc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1C,0,0.5996178,2139 -211698,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccoc1,0,0.2640954,10595 -211727,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccncc3)CC2)cc1,0,0.157752,17233 -211730,CCc1cc(CNC(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)on1,0,0.07000836,22804 -211732,Cc1ccn2c(CNCc3cnn(C)c3)c(C(=O)N3CCCCCC3)nc2c1,0,0.16372842,16777 -211736,CN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.0744118,22613 -211738,CC(Cn1cncn1)NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.27605924,9994 -211747,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)nc1,0,0.08414322,22157 -211752,Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc(F)cc2)cs1,0,0.6088588,2005 -211753,COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1,0,0.34555835,7302 -211784,Cc1c(C(=O)OCC(=O)N2C(C)CCCC2C)oc2ccccc12,0,0.20217665,14108 -211787,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.13332647,18926 -211797,Cc1ccccc1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.087705456,21976 -211802,O=C(COC(=O)Cc1c(F)cccc1Cl)NC(=O)c1ccccc1,0,0.08907734,21899 -211803,COc1ccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.1054631,20914 -211847,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.20702899,13767 -211856,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.21695247,13188 -211868,CCCCc1nc2cc(C(=O)N3CCCCC3COC)ccc2o1,0,0.19404188,14651 -211870,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl,0,0.25993755,10833 -211872,Cn1cnnc1SCC(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.09325926,21678 -211881,CC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1,0,0.21178731,13477 -211888,O=C(NCc1ccccn1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.11271524,20439 -211889,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.27182385,10222 -211947,CC1CCN(Cc2nnnn2CCCC(=O)NC(c2ccccn2)C(F)(F)F)CC1,1,0.16284747,16845 -211952,O=C(Nc1ccnn1C1CCN(Cc2ccccc2OC(F)F)CC1)c1cccnc1,0,0.20118105,14162 -211967,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.11854382,20032 -211980,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccoc1,0,0.1979282,14372 -211989,Cc1cnc(CN(C)C(=O)CC2C(=O)NCCN2CCCc2ccccc2)[nH]1,0,0.08299453,22210 -212029,COc1ccccc1CN1CC(C(=O)N(CCO)Cc2cccs2)CCC1=O,0,0.18465908,15316 -212044,CN(CCN1CCOCC1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.13042213,19149 -212053,CCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.05822903,23168 -212057,O=C(CCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.07430664,22615 -212061,CC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)no1,0,0.2567651,10969 -212063,COc1cccc(C(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)c1,0,0.16115661,16990 -212067,O=C(NC1CC1)C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1,0,0.21773762,13134 -212072,COCC1CCCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)C1,0,0.2409683,11840 -212082,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1,0,0.065714315,22957 -212105,CC(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(C)c2C)CC1,0,0.06342931,23026 -212110,COc1cccc(OCc2cc(C(=O)NCCN3CCCCC3CO)no2)c1,0,0.2277305,12587 -212114,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1,1,0.39212793,5890 -212122,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccc[n+]([O-])c2)C1,0,0.23217162,12335 -212132,Cn1nccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.09023117,21839 -212136,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)C1CCOCC1,0,0.07944959,22388 -212141,COc1cccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c1,0,0.3741116,6412 -212142,CCn1ncc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.2498403,11331 -212143,CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CC1,0,0.25481626,11058 -212145,CN(C(=O)CCN1CCCO1)C1CCCN(Cc2ccccc2F)C1,0,0.11356954,20388 -212147,O=C(NCCc1nccs1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.09121573,21794 -212149,CSc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1,0,0.07811183,22460 -212156,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCn2cncn2)C1,0,0.0780417,22463 -212177,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.05490821,23238 -212181,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)CCn3cccn3)no2)cc1,0,0.23507506,12172 -212183,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1,0,0.068749055,22850 -212194,Cc1ccc(CNC(=O)Cn2ncn3cccc3c2=O)cc1,0,0.14056668,18435 -212202,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1nonc1C,0,0.07545988,22581 -212205,O=C(CSc1ccccc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.21274973,13411 -212207,COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1,0,0.1644895,16732 -212219,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2)nn1C,0,0.04530379,23399 -212233,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1,0,0.13256207,18972 -212237,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCC1,0,0.090461954,21828 -212272,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1,0,0.1909183,14878 -212305,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)cc1C,0,0.0626079,23048 -212310,O=C(c1ccco1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.18146476,15522 -212326,COc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.270336,10283 -212333,CCC(Oc1ccccc1)C(=O)NCCCN1CCOCC1,0,0.13651991,18710 -212348,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.34014118,7496 -212360,C=C(C)CCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.08324322,22201 -212374,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nc(C)cs1,0,0.07961383,22378 -212380,O=S(=O)(c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18861683,15040 -212388,O=C(N/N=C/c1cccnc1)c1cc2ccccc2cc1O,0,0.56818897,2561 -212452,COC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1,0,0.4027545,5613 -212462,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.22683354,12634 -212484,Cc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.16921638,16413 -212521,COc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.30483496,8808 -212540,CCC(Oc1ccccc1)C(=O)NC1CCCCCC1,0,0.20111649,14166 -212548,CN(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F)c1ccccc1,0,0.18543373,15259 -212562,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC,0,0.18073195,15572 -212580,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.084284626,22150 -212587,Cc1cc(C)n(CC(=O)NC2CCCc3c2cnn3-c2ccccc2F)n1,0,0.18468575,15313 -212589,COc1cccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)c1,0,0.31687215,8307 -212598,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.1845039,15330 -212600,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1,0,0.24836728,11418 -212649,CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1,0,0.6377813,1660 -212656,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.13353078,18910 -212660,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCOCC2)s1,0,0.46063745,4352 -212683,COc1cccc(CN2CC(C(=O)NCCC3=CCCCC3)CCC2=O)c1,0,0.11001921,20620 -212685,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2ccccc2Cl)CC1,0,0.11658503,20170 -212695,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccccn1,0,0.11420834,20340 -212700,Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)CCCC(=O)O)ccc1N1CCCCC1,0,0.40251896,5622 -212758,NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.0692288,22831 -212771,COc1cc(/C=N\NC(=O)c2cccnc2)ccc1OC(=O)c1ccccc1Cl,0,0.4838431,3879 -212797,Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)N3CCOCC3)c2c1,0,0.8116381,353 -212799,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,0,0.26577732,10513 -212818,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1OC,0,0.14616784,18034 -212832,O=C(CCN1CCCC1=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.08169543,22271 -212841,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(Cl)cc2)CC1,0,0.37212393,6457 -212851,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.14837395,17862 -212856,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.41025624,5438 -212859,COC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)N=C1C,0,0.68058103,1276 -212860,CCCCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.13470751,18818 -212938,CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06067245,23105 -212943,CC1CCCCC1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.09380037,21649 -212970,C/C=C/c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(OC)c1,0,0.42720267,5027 -212975,CC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2)CC1,0,0.16275187,16854 -212989,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(-n2cccc2)c1,0,0.1860509,15223 -212992,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1,0,0.108772665,20716 -213007,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)cc1,0,0.06318498,23033 -213012,COc1ccc(CCNC(=O)COC(=O)COc2c(C)cc(C)cc2C)cc1OC,0,0.094294146,21612 -213020,COc1ccccc1OCCNC(=O)CCNC(=O)c1ccccc1Cl,0,0.10017042,21243 -213025,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC(C)O1,0,0.1479172,17897 -213031,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(OC)c1,0,0.24833061,11421 -213039,CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCNC(C)=O)sc2c1,0,0.2897269,9389 -213040,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1,0,0.2506652,11282 -213050,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1,0,0.13728815,18658 -213073,CSCc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.20347133,14032 -213077,CN(C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1,0,0.25509548,11035 -213095,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.10899764,20704 -213101,Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12,0,0.17567997,15942 -213113,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.721779,925 -213129,COc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1Cl,0,0.3121471,8494 -213146,CCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19962488,14266 -213160,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CC(C)CC(C)C2)s1,0,0.1003141,21236 -213165,CCc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.10153258,21148 -213192,CC(Sc1ncnc2sc(-c3ccccc3)cc12)C(N)=O,0,0.47983748,3971 -213198,O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S,0,0.7623438,644 -213204,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)n1,0,0.15154809,17652 -213205,CSc1ncccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.09084399,21809 -213235,COCCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.4400101,4754 -213238,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.14105572,18408 -213240,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.15641819,17331 -213244,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(S(C)(=O)=O)cc4s1)(C3)C2,0,0.26387197,10603 -213245,CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.27513888,10043 -213272,CS(=O)(=O)Oc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1Cl,0,0.16099784,17006 -213274,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1,0,0.069013044,22838 -213302,O=C1C(=O)N(Cc2ccncc2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.14488569,18140 -213316,COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1,0,0.3819318,6178 -213319,O=C(COc1ccc2ccc(=O)oc2c1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.06195826,23072 -213321,O=C(COc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.17518792,15979 -213339,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCCC3=O)ccc12,0,0.1039464,21013 -213349,CCc1cc(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.08575727,22067 -213351,COc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1,0,0.6454111,1587 -213358,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1,0,0.1548806,17441 -213359,Cc1ccc(C)c(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.24547668,11588 -213373,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2)C(C)C)cc1,0,0.02540153,23525 -213389,CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.1503738,17739 -213392,COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.14170511,18358 -213397,CCc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.48991317,3761 -213401,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12,0,0.2943834,9192 -213408,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.042173225,23442 -213418,CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O,0,0.186213,15210 -213445,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.18984962,14952 -213449,CCC(C(=O)Nc1ccc2c(c1)OCCO2)n1nnc2ccccc2c1=O,0,0.14624278,18030 -213450,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1,0,0.08916468,21893 -213453,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)CC3)cc2oc1=O,0,0.08118387,22291 -213475,COCC(C)n1c(SC(C)C(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.15389763,17504 -213482,COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=C(OC)C1=O,0,0.32872397,7864 -213490,COc1cc2[nH]c(C(=O)N(C)C3CCS(=O)(=O)C3)cc2c(OC)c1OC,0,0.20231223,14098 -213493,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NC1CCCCC1,0,0.048082724,23358 -213523,CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.4715089,4112 -213524,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1cccnc1,0,0.49534675,3660 -213532,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C,0,0.49431753,3677 -213533,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.075759575,22571 -213551,CC(NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1,0,0.19253282,14755 -213556,Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)cc(=O)oc2c1,0,0.06702736,22915 -213563,CCCCc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)c(Cl)cc12,0,0.15017182,17757 -213567,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1cccs1,0,0.45467582,4467 -213571,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1,0,0.5362954,3010 -213592,CCOC(=O)C1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1,0,0.12225281,19768 -213603,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.14614043,18036 -213618,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.1602967,17059 -213619,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.041770436,23448 -213621,CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccccc3nc21,0,0.740238,781 -213629,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC1)CC2,0,0.26164874,10731 -213635,CC1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1,0,0.086733565,22024 -213639,CN(Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N)c1ccccc1,0,0.37192458,6464 -213640,CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1,0,0.7185605,949 -213673,Cc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.17676654,15866 -213681,Cc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.4499742,4552 -213699,COc1cc2[nH]c(C(=O)N3CCC4(CC3)OCCO4)cc2c(OC)c1OC,0,0.3849711,6085 -213719,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1F,0,0.09111807,21800 -213732,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.35965532,6863 -213735,COc1cccc(CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)c1,0,0.48021978,3963 -213738,Cc1noc(C)c1CSCC(=O)Nc1nnc(CC(C)C)s1,0,0.111867845,20496 -213745,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1C,0,0.16085011,17020 -213757,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.059824016,23128 -213769,NC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.09139653,21778 -213770,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1OC,0,0.084459655,22138 -213772,CCC(CC)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.44343626,4685 -213774,C=CCOc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC,0,0.22455429,12768 -213780,COc1cccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1,0,0.47811708,4002 -213786,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.21966211,13059 -213815,CN(C)S(=O)(=O)c1cccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.07103393,22760 -213831,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C(C)C)OC4)c(OC)c1,0,0.6633618,1431 -213847,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2)C(=O)[C@]31C,0,0.35215908,7096 -213849,COc1cccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,0,0.8047252,392 -213868,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1F,0,0.06788115,22887 -213890,CSc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,0,0.11314119,20413 -213906,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC1CCCC1,0,0.2010619,14172 -213909,O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccco1,0,0.7020289,1094 -213913,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(F)c(F)c2)cc1,0,0.06870363,22853 -213918,CCCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.10978367,20644 -213927,CCCc1nnc(NC(=O)CCC(=O)Nc2ccc(Br)cc2)s1,0,0.1558817,17364 -213941,COC(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1,0,0.38125902,6198 -213958,O=C(c1cc2cc(F)ccc2[nH]1)N1CCc2ccccc2C1,0,0.487436,3805 -213966,CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.12649818,19461 -213969,Cc1cc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2N)n[nH]1,0,0.066855565,22920 -213980,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.12849198,19300 -213990,CC(C)c1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.080734536,22310 -213994,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1F,0,0.20198421,14122 -214015,COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C)c3)CC2)cc1OC,0,0.12941988,19224 -214016,CC(C)CN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.045328133,23398 -214031,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2N)n[nH]1,0,0.14761226,17918 -214034,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)nc1n2CCOC1,1,0.26204556,10714 -214044,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.07260374,22691 -214046,Cc1c(C)c2c(OCC(=O)NCC(O)c3ccccc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.1566288,17317 -214050,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(C)c2oc1=O,0,0.15776704,17231 -214056,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.24748597,11473 -214062,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCC1,0,0.05418299,23257 -214092,CC1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1,0,0.14395644,18202 -214103,COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3cccc(F)c3)CC2=O)cc1OC,0,0.0627234,23045 -214117,CC(=O)C(C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.158599,17185 -214131,COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1OC,0,0.17430408,16041 -214139,COc1ccccc1CN1C(=NC(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21,0,0.14259662,18303 -214154,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.03851739,23473 -214161,CC1(C)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.076747335,22524 -214176,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1cccs1,0,0.51045215,3411 -214178,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(C)cc1,0,0.44541302,4651 -214182,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.2054268,13890 -214189,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)cc1OCC,0,0.14952196,17804 -214215,CCC(=O)N(C(=O)CC)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.118988805,19999 -214229,Cc1cc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)c(C)c(=O)oc2c1,0,0.18414651,15352 -214339,COc1ccccc1Oc1ccc(N2CC(C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.15374404,17515 -214342,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.079458304,22387 -214364,Cc1cc(NC(=O)c2sc3ccccc3c2O)no1,0,0.53534335,3030 -214391,O=C(Nc1ccc(C(=O)Nc2ccccc2Cl)cc1)c1cccnc1,0,0.247801,11452 -214403,CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccc(Br)o1,0,0.14447059,18173 -214416,O=C(O)c1ccccc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.15497936,17431 -214437,CCn1ncc(Br)c1C(=O)Nc1cc(C)on1,0,0.22804922,12572 -214486,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.08634721,22042 -214493,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1Cl,0,0.21988247,13044 -214495,CC1CCCCN1C(=O)c1cc2ccccc2cc1O,0,0.3458615,7289 -214500,Cc1ccc(NC(=O)CCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.078243546,22452 -214524,Cc1cc(OCC(=O)NNC(=O)c2ccncc2)cc(C)c1Cl,0,0.12925713,19235 -214526,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CC(C)OC(C)C2)cc1C,0,0.060598616,23107 -214536,CC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.27291682,10165 -214553,COc1cc(NC(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc(OC)c1OC,0,0.47902817,3984 -214566,O=C(CNC(=O)Cc1ccc(Cl)cc1)NCC(=O)N1CCCCC1,0,0.15170985,17638 -214568,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)CC1,0,0.07952252,22382 -214573,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.1725076,16175 -214579,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.20138897,14153 -214587,CCOc1ccc(NC(=S)NC(=O)c2cnn(CC)c2)c([N+](=O)[O-])c1,0,0.2310506,12411 -214597,COc1ccc(C(=O)N/N=C(\C)CC(=O)NC2CCCCC2)c(OC)c1,0,0.1747676,16008 -214602,CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1,0,0.21396314,13337 -214623,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCC[C@H]1CO,0,0.12293719,19725 -214627,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1,0,0.09081731,21814 -214640,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1)C1CCCO1,0,0.1944658,14627 -214658,O=C(CS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.2119959,13465 -214660,Cc1ccsc1CN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.08654957,22035 -214672,O=C(CN1C(=O)COc2ccc(Cl)cc21)NCC1CCCO1,0,0.08188189,22259 -214695,O=C(COc1ccccc1F)Nc1nnc(C2CCCC2)s1,0,0.12009386,19920 -214738,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.09325771,21679 -214760,O=C(COc1ccc2ccc(=O)oc2c1)NCCc1c[nH]c2ccc(F)cc12,0,0.39093375,5922 -214764,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl,0,0.24939986,11364 -214767,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.04955499,23340 -214768,Cc1cc(C)c(C(=O)C(C)OC(=O)C2=COCCO2)cc1C,0,0.2528096,11166 -214771,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)c1,0,0.07343336,22653 -214799,Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1,0,0.64600044,1584 -214802,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.13707645,18676 -214808,N#C/C(=C\c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.5770735,2454 -214812,COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,0,0.9603587,4 -214826,COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1OC,0,0.46713382,4201 -214833,Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1,0,0.46256137,4307 -214851,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.31028616,8576 -214868,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccccn3)c12,0,0.12980781,19197 -214883,Cn1c(CCn2ccccc2=O)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.3814277,6191 -214921,CCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.099770956,21286 -214922,COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1,0,0.47487187,4055 -214937,CCOC(=O)c1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.109333925,20684 -214952,CCn1ncc(Br)c1C(=O)NC1CCCCCCC1,0,0.2062718,13828 -214977,CCCN(CCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.2717908,10223 -214978,Cn1c(=O)c2c(nc(Cl)n2CCOc2ccccc2)n(C)c1=O,0,0.26378748,10611 -214981,COc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC,0,0.19650489,14477 -214983,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-],0,0.11383467,20369 -214992,CC(C)(C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.1744204,16033 -215005,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.20963082,13604 -215010,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.17013972,16353 -215014,Cc1cc(OCCCC(=O)Nc2cccc(-n3cnnn3)c2)ccc1Cl,0,0.24578856,11570 -215020,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)cc12,0,0.23462574,12196 -215026,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12,0,0.18203221,15485 -215032,Cc1c(OC(C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2217126,12933 -215034,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1,0,0.19961149,14267 -215040,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.23662297,12086 -215041,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccccc2)CC1,0,0.10840024,20737 -215047,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Br)cc1,0,0.09722024,21446 -215049,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.08700753,22013 -215056,COc1ccc(Cl)cc1/C=N/NC(=O)c1c(-c2ccccc2)noc1C,0,0.6232616,1824 -215068,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1,0,0.14150801,18367 -215095,COc1cc2c(cc1OC)C(C)N(C(=O)C1=NN(c3cccc(C)c3)C(=O)CC1)CC2,0,0.29767385,9070 -215099,COc1ccccc1CNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1,0,0.17025031,16351 -215106,Cc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.21272531,13412 -215107,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.17059433,16330 -215109,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1,0,0.18627398,15204 -215110,CCC(C(=O)Nc1ccc2c(c1)OCCO2)n1c(=O)[nH]c2ccccc2c1=O,0,0.21380329,13348 -215124,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCOCC1,0,0.28149727,9736 -215129,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21,0,0.10055829,21218 -215135,O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1,0,0.21509002,13293 -215162,CC1CSC(N(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)=N1,0,0.40779892,5487 -215216,CC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1,0,0.20236595,14096 -215218,CCC(C)c1ccccc1NS(=O)(=O)c1cnn(CC)c1,0,0.18656562,15177 -215246,Cc1cccnc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.08434724,22145 -215248,CN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08788964,21963 -215259,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)COc3ccc(OC)cc3)cc2c1O,0,0.449116,4572 -215261,COc1cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc(OC)c1OC,0,0.095834695,21529 -215273,O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc21,0,0.24019124,11894 -215275,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.11737217,20111 -215292,Cc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccccc2)n1,0,0.16227871,16890 -215294,CC(C(=O)Nc1ccc(F)c(F)c1F)N(C)CCOc1ccccc1,0,0.2269324,12629 -215299,CN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1,0,0.68748724,1208 -215318,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OCC,0,0.23821744,12001 -215324,CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.061808206,23076 -215329,CC(=O)N1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.07260753,22688 -215342,COc1ccc(COC(=O)CCc2c[nH]c3ccccc23)cc1F,0,0.46423796,4277 -215370,CC(=O)NCCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.1741424,16049 -215398,COc1ccc(-c2nonc2NC(=O)c2ccco2)cc1OC,0,0.3561725,6971 -215399,CC1c2cc3c(cc2CCN1C(=O)c1ccc(Br)cc1)OCCCO3,0,0.5887053,2299 -215408,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1,0,0.25542003,11027 -215448,O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1,0,0.16315787,16823 -215451,COCCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04628126,23383 -215455,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.100922704,21194 -215459,COc1ccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.55950415,2691 -215460,CN(C)c1cccc(C(=O)NCCCSc2ccccc2)c1,0,0.19887865,14327 -215471,Cc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.10894528,20706 -215474,O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)c(C(=O)O)c1,0,0.1763459,15901 -215478,O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.1418343,18350 -215481,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.067691594,22895 -215487,Cc1cc(C)n2nc(CC(=O)NNC(=O)c3ccccc3Cl)nc2n1,0,0.14347771,18235 -215502,CC(C)c1ccccc1NC(=S)NCC1(N(C)C)CCCCC1,0,0.37944508,6245 -215521,O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.41252378,5376 -215538,COc1ccccc1CNC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1,0,0.19960976,14268 -215559,O=C(CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.35655257,6959 -215567,O=C(NS(=O)(=O)Nc1ccccn1)c1c[nH]c2ccccc12,0,0.17231056,16198 -215579,Cc1c(C)c2ccc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O,0,0.3063245,8751 -215591,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCN1CCOCC1,0,0.19374463,14668 -215598,Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,0,0.1162163,20200 -215600,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.06785523,22888 -215602,O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.13830625,18581 -215610,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccncc3)CC2)cc1,0,0.07387619,22634 -215611,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2)cc1,0,0.06539565,22971 -215618,O=C(COc1nsnc1N1CCOCC1)Nc1cccc(Cl)c1,0,0.120435014,19899 -215621,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.17731673,15822 -215628,CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCC1=O,0,0.054402567,23250 -215644,Cc1cc(OC(C)C(=O)NCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.21043792,13556 -215645,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.20886913,13660 -215675,COc1ccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.464878,4259 -215690,N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCOC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1,0,0.30839127,8665 -215694,COc1ccc(S(=O)(=O)NNc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.27398512,10101 -215698,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)ccc1F,0,0.6556309,1495 -215720,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.20605399,13847 -215723,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCC(O)c1ccccc1,0,0.2658567,10505 -215726,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCn1ccnc1,0,0.1809083,15556 -215728,Cc1c(OC(C)C(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.294019,9215 -215755,C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.098504506,21367 -215759,CCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.37827542,6292 -215767,CN(Cc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.3020491,8915 -215797,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)c(C)c1,0,0.12931749,19229 -215799,O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.11585547,20216 -215803,Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c(C)cc(=O)oc2c1,0,0.092051886,21746 -215807,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.34333253,7382 -215819,Cc1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.2456697,11576 -215832,COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C,0,0.16993625,16362 -215848,COc1cccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.08326593,22200 -215856,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccccn3)c12,0,0.20723134,13756 -215873,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.11846466,20039 -215876,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)C1CCCCC1,0,0.07908466,22404 -215897,Cn1c(CNC(=O)CNC(=O)Cc2ccccc2)cc(=O)n(C)c1=O,0,0.05631712,23209 -215914,CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23790942,12023 -215923,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.22125857,12959 -215927,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,0,0.18177909,15499 -215930,COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.7992092,422 -215933,COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1,0,0.79415894,440 -215936,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3,0,0.10072419,21211 -215947,O=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1,0,0.120047815,19924 -215953,O=C(Nc1ccc(Cl)cn1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.34545472,7308 -215964,O=C(NCc1cccnc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.1992223,14302 -215966,O=C(NCC(=O)N1CCCCCC1)c1ccc(OC(F)F)cc1,0,0.09454275,21597 -215973,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1,0,0.23382248,12232 -215991,COc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,1,0.8656791,143 -215996,CC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1,0,0.80543333,389 -216005,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.5110499,3407 -216013,COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)c1,1,0.6372236,1665 -216025,COc1ccccc1C(CNC(=O)CSc1ccc2ccccc2c1)N(C)C,0,0.4609629,4340 -216031,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F,0,0.23810196,12008 -216032,COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.20005254,14236 -216039,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.14425263,18189 -216066,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.18676656,15162 -216069,CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.20916818,13638 -216073,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12,0,0.11884712,20012 -216075,Cc1cc(=O)oc2c(C)c(OCC(=O)Nc3cccnc3)ccc12,0,0.1755021,15947 -216087,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(=O)[nH]c1,0,0.24555495,11585 -216100,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1)C1CCCCC1,0,0.12749045,19381 -216111,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(CCO)cc1,0,0.23341462,12250 -216122,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.15405196,17497 -216123,COc1cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.24848431,11414 -216144,CC1CC(C)CN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.06988587,22810 -216148,COc1cc2ccccc2cc1C(=O)N1CCCC1,0,0.20877895,13668 -216153,CCC(c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.1687946,16436 -216173,Cc1c(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2oc1=O,0,0.14363497,18221 -216176,O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1,0,0.24199143,11780 -216182,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccccc2S(C)(=O)=O)c1,0,0.33710817,7605 -216196,CC(=O)NC(CC(=O)N1CCCC1)c1ccccc1,0,0.06262247,23047 -216199,CCNC(=O)CSC1=N/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1ccc(OC(F)F)cc1,0,0.72107697,931 -216212,Cc1cc2oc(C(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1C,0,0.40169516,5648 -216219,Cc1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.23319764,12260 -216222,CCCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.2511184,11260 -216227,CCCCc1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.1843548,15345 -216231,CCN(CC)c1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.22312701,12848 -216234,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.106894456,20832 -216238,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)n2C,0,0.1218347,19802 -216240,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1,0,0.10985643,20634 -216258,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)cc1,0,0.12970445,19206 -216265,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCOCC3)ccc12,0,0.13973802,18481 -216276,COc1ccc(CNC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.19946271,14283 -216277,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.13971761,18484 -216284,CCC(NC(=S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1,0,0.72192883,923 -216306,Cc1ccc(C(C)NC(=O)c2ccncc2)cc1C,0,0.22935155,12505 -216308,C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2,0,0.24411507,11656 -216310,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.4742646,4063 -216316,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.45557094,4450 -216317,CCCNC(=O)N1CCC(Cc2ccccc2)CC1,0,0.110385366,20598 -216324,Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.3012525,8935 -216325,CCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.2506656,11281 -216326,CCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.31318596,8457 -216344,O=C(Nc1ccc(F)cc1)NC1CCCCCCC1,0,0.19247149,14758 -216349,Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2F)n1,0,0.24310459,11718 -216353,CCOc1ccccc1NC(=O)N1CCCc2ccccc21,0,0.3087049,8652 -216393,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccc(OC)cc3OC)cc2)cc1,0,0.6805094,1278 -216404,CC(C)(C)c1ccccc1NC(=S)NC1CCCC1,0,0.23062997,12434 -216411,CCc1ccc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.42786255,5016 -216423,C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1c[nH]c2ccccc12,0,0.5405655,2947 -216426,COc1ccc(OC)c(NC(=O)Nc2cnccn2)c1,0,0.15886553,17168 -216437,CCOc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OCC,0,0.38629287,6059 -216439,O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1,0,0.28391805,9633 -216449,CCOc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OCC)c1,0,0.8474045,199 -216452,C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccncc1,0,0.27003106,10301 -216453,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)c(OC)c1,0,0.21233363,13436 -216460,COCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.6258612,1797 -216508,COc1ccc(/C=N/NC(=O)C2CC2)c(OC)c1OC,0,0.4626614,4304 -216519,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccnc1,0,0.17331062,16105 -216528,C/C(=N\NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)c1cccnc1,0,0.7418257,767 -216532,S=C(NCCc1ccccc1)NCc1cccc(Cl)c1,0,0.3165964,8317 -216537,COCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.27254584,10189 -216539,COCC(=O)N/N=C\c1cccc(OC)c1OC/C=C/c1ccccc1,0,0.3951737,5820 -216543,O=C(O)CC/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.41612542,5285 -216546,NS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.30272764,8883 -216547,C/C(=N\NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.39336646,5856 -216555,O=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.21819913,13117 -216579,COc1ccc(Cl)cc1NC(=S)N1CCCCCC1,0,0.18954998,14977 -216589,CC(=O)c1cccc(NC(=O)N2CC(C)OC(C)C2)c1,0,0.10798106,20768 -216593,S=C(NCc1ccc(Cl)cc1)Nc1ccncc1,0,0.26128754,10748 -216605,O=S(=O)(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.45157596,4532 -216606,COc1cccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1,0,0.80993915,365 -216608,COc1ccc(C)cc1NC(=S)N1CC(C)OC(C)C1,0,0.1533689,17536 -216621,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.27708116,9938 -216628,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)C(C)Oc1ccc(F)cc1F,0,0.24386671,11670 -216633,CC(=O)Nc1cccc(NC(=O)c2csc(C)c2)c1,0,0.23385704,12228 -216650,CCc1ccccc1NC(=O)Nc1ccsc1C(=O)OC,0,0.25980085,10837 -216669,Cc1ccc(C)c(NC(=O)NCc2ccccn2)c1,0,0.15496269,17433 -216679,CC(=O)c1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.48788762,3796 -216697,O=C(N/N=C/c1ccoc1)c1ccccc1O,0,0.32851547,7874 -216698,O=C(N/N=C/c1cccs1)c1ccc2ccccc2c1,1,0.5713817,2523 -216699,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F,0,0.30084497,8953 -216708,CC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.5206656,3262 -216710,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccccn1,0,0.14600329,18054 -216740,Fc1ccc(NC(=S)N2CCOCC2)c(F)c1,0,0.07701835,22505 -216762,N=c1oc2ccccc2cc1C(=O)NC1CCCCCC1,0,0.28432563,9607 -216767,CCC(C(=O)NC1CCN(C)CC1)c1ccccc1,0,0.18109488,15547 -216794,O=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.2619548,10716 -216796,Cc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.2978768,9064 -216804,CCCCc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.22728576,12612 -216818,Cc1c(NC(=O)Nc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.20172806,14131 -216824,O=C(NCCCN1CCCC1=O)Nc1cc(Cl)ccc1Cl,0,0.10089579,21198 -216827,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.27466407,10069 -216833,CCc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.29437143,9193 -216842,COc1cccc(NC(=O)NCCCCc2ccccc2)c1,0,0.19173618,14815 -216847,O=C(NCCCCc1ccccc1)Nc1ccc(F)cc1F,0,0.16787386,16508 -216858,Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1887745,15028 -216871,COc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.12732713,19396 -216875,COc1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,0,0.2420621,11776 -216924,O=C(Cc1c(Cl)cccc1Cl)N/N=C/c1cccnc1,0,0.37074906,6506 -216930,C/C(=N\NC(=O)c1ccccc1F)c1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.37873498,6268 -216932,COc1ccc(C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1,0,0.52935785,3126 -216939,O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.39963672,5698 -216951,COc1ccccc1NC(=O)NC1CCCCCCC1,0,0.15444757,17469 -216957,COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F,0,0.73775643,794 -216963,O=C(Cc1ccc(O)cc1)N/N=C/c1cccnc1,0,0.19461986,14615 -216970,Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1,0,0.21691069,13191 -216989,COC(=O)c1sccc1NC(=O)Nc1ccc(C)c(C)c1,0,0.3782842,6291 -216998,Cc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.15582538,17370 -216999,COc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.21682161,13196 -217008,S=C(NCc1ccco1)Nc1ccc(Br)cn1,0,0.25409675,11093 -217014,CC1CN(C(=S)Nc2ccccc2C(F)(F)F)CC(C)O1,0,0.15080678,17709 -217022,S=C(NCCCc1ccccc1)NC1CCCCC1,0,0.26268074,10676 -217025,N#CCC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1,0,0.33047643,7806 -217032,Cc1nc(NC(=O)C2CCCCC2C(=O)O)sc1C,0,0.24189971,11785 -217047,CCc1ccccc1NC(=O)c1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.29404885,9210 -217049,CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1,0,0.43905276,4779 -217051,COc1ccc(C(=O)N/N=C/C(=O)c2ccccc2)cc1,0,0.4492426,4570 -217060,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(C)=O)c1C,0,0.22307988,12852 -217062,Cc1ccn2c(C(=O)NNC(=O)Nc3ccc(Cl)cc3)c(C)nc2c1,0,0.23748279,12040 -217075,O=C(/C=C/c1cccc(Cl)c1)NCCCN1CCOCC1,0,0.16820662,16482 -217080,CC(C)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.22067285,12990 -217083,CCc1nnc(NC(=O)c2ccc(C)o2)s1,0,0.20017368,14222 -217086,O=C(/C=C/c1ccc(Cl)cc1)NCCCN1CCOCC1,0,0.20172969,14130 -217087,O=C(NN1CCOCC1)c1ccccc1F,0,0.11864628,20028 -217106,Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1,0,0.19594716,14521 -217109,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2ccccc2F)c1C,0,0.26259863,10679 -217130,Cc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O,0,0.6216997,1847 -217138,Cc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1,0,0.21464571,13312 -217140,COc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)O)cc1,0,0.1502264,17751 -217153,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.24056524,11868 -217155,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.1936722,14677 -217159,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C)c2cc1Cl,0,0.46481586,4261 -217170,S=C(NCc1ccco1)NCc1ccccc1Cl,0,0.24358225,11688 -217180,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1,1,0.46770224,4188 -217191,O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccnc1,0,0.18163797,15508 -217193,Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.5026942,3534 -217196,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCCC1,0,0.11200689,20485 -217208,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1,0,0.49536857,3659 -217211,Cc1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.24135195,11816 -217246,O=C(NNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.192696,14741 -217274,CC(=O)OCCc1[nH]c2ccccc2c1C,0,0.27270266,10178 -217277,COC(=O)c1ccc([C@H]2CC=CC(=O)O2)cc1,0,0.34878463,7197 -217285,O=C(N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccnc1,0,0.39795825,5736 -217288,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.13585211,18751 -217293,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccc(F)cc2)CC1,0,0.09139331,21779 -217308,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4Cl)cc3[nH]c2=O)cc1,0,0.650462,1551 -217324,CCc1cc(=O)oc2cc(OC(C)C(=O)NCC(O)c3ccccc3)c(Cl)cc12,0,0.37302375,6434 -217333,CCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O,0,0.14767353,17911 -217335,Cn1c(CNC(=O)CNC(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.07634885,22544 -217364,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1,0,0.029734673,23515 -217384,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)c1,0,0.36036208,6839 -217394,CSC[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.35424176,7022 -217400,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1,0,0.21096456,13526 -217427,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c(C)c(C)c(=O)oc2c1,0,0.24992697,11323 -217452,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.2084954,13678 -217453,Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.2765784,9969 -217457,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccncc1,0,0.24764828,11462 -217479,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.08024231,22345 -217488,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)cc1OC,0,0.20831664,13689 -217515,Cc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.97680557,3 -217525,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.23282248,12285 -217530,CCCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cccc(C)c3nc21,0,0.7173118,958 -217539,CCN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.47603658,4037 -217541,COc1cc2c(cc1OC)C(C)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2,0,0.18319136,15401 -217549,O=C(O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1,0,0.09567401,21544 -217571,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1,0,0.28733912,9492 -217577,COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)c1,0,0.5825597,2392 -217579,O=C(CCCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.22930199,12508 -217582,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.12297723,19718 -217588,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1F,0,0.1815873,15511 -217601,Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.40940928,5459 -217609,O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.16838771,16464 -217610,Cc1cc(=O)oc2cc(OC(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.25412276,11090 -217620,Cn1c(CNC(=O)CCNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.04250686,23433 -217626,CCN(C(=O)CN1C(=O)S/C(=C\c2cccc(OC)c2)C1=O)C1CCS(=O)(=O)C1,0,0.5234539,3224 -217631,Cc1coc2cc3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12,0,0.1256632,19512 -217635,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.07986949,22363 -217645,Cc1cccc(C)c1OCC(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.23195428,12349 -217651,COCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21,1,0.93922126,14 -217683,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.4460676,4640 -217685,CCCc1c(C(=O)N/N=C(\C)CCc2ccccc2)nnn1-c1nonc1N,0,0.18919002,14998 -217695,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1,0,0.6559888,1491 -217713,COC(=O)c1cc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc(C(=O)OC)c1,0,0.31491938,8398 -217715,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(N)=O)CC3)c12,0,0.07199117,22718 -217732,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1-c1ccc2c(c1)OCO2,0,0.5277267,3155 -217743,COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(F)cc1F,0,0.16790895,16505 -217752,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3,0,0.06867887,22856 -217755,Cc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.14735787,17931 -217770,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1,0,0.2647587,10569 -217774,COc1cccc(OC)c1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.22863816,12540 -217789,COC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCC2,0,0.2139483,13340 -217795,CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.14638276,18022 -217804,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.23922531,11936 -217805,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2Cc2ccc(OC)c(OC)c2)cc1,0,0.24381813,11672 -217808,O=C(CC1CCCCC1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.12510465,19561 -217820,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.101670966,21139 -217828,Cc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.17186968,16239 -217875,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1,0,0.11438093,20326 -217881,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1,0,0.5959771,2191 -217882,O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1,0,0.11647878,20183 -217921,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)no1,0,0.30261064,8888 -217932,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cccc(C)c3C)cc2)no1,0,0.3398169,7514 -217934,COc1ccc(NC(=O)CSc2nc3scc(C)c3c(=O)[nH]2)cc1,0,0.37379578,6418 -217940,COc1ccc(NC2CCCN(C(=O)c3cccnc3SC)C2)cc1OC,0,0.15203597,17621 -217953,CCOC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.11515283,20273 -217955,Cc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)no1,0,0.13672233,18697 -217959,COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.15740761,17259 -217964,CCn1ccnc1CN1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1,0,0.18615967,15213 -217967,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.14208025,18334 -217969,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1O,0,0.2047295,13941 -217978,N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.24950501,11358 -217980,COc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCCC3=O)C2)CC1,0,0.053903468,23262 -218000,COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc(OC)c1OC,0,0.41994837,5203 -218009,O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1,0,0.21893373,13087 -218013,COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.4688613,4169 -218019,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)no1,0,0.50207293,3549 -218034,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc([N+](=O)[O-])cc2)nc1C,0,0.73181826,836 -218040,CCOc1ccc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCCOC)cc1OC,0,0.113621674,20385 -218043,COc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.14576049,18074 -218083,COc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4)CC3)no2)c(Cl)c1,0,0.4142187,5329 -218090,Cc1occc1C(=O)Nc1c(Cl)cccc1Cl,0,0.32881302,7863 -218091,NC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.24175438,11790 -218098,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C(C)C)c4)C3)cc2)c1,1,0.44269022,4701 -218103,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC1CCCCC1,0,0.11650373,20180 -218112,Nc1nonc1C(=O)N/N=C\c1cc2c(cc1Cl)OCO2,0,0.5287796,3137 -218124,CSc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1,0,0.2774276,9921 -218139,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1,0,0.13868046,18544 -218141,Cc1c(NC(=O)c2ccccc2NC(=O)COc2ccccc2)cccc1C(=O)O,0,0.20330755,14040 -218173,CN1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1,0,0.39737815,5752 -218201,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.21741171,13159 -218212,CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1Cl,0,0.40479323,5553 -218240,O=C1C(=O)N(Cc2cccnc2)C(c2cccc(Br)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.20294566,14068 -218253,CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)s1,0,0.2228194,12870 -218255,Cc1ccc(-n2c(C)nnc2SCC(=O)NC2CCCC2)cc1,0,0.07009869,22800 -218256,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.10958942,20668 -218266,CCn1c(SCC(=O)NC2CC2)nnc1-c1csc(C)c1,0,0.07667931,22526 -218292,COc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.18001398,15627 -218313,O=S(=O)(c1ccc2ccccc2c1)n1cccn1,0,0.2944679,9189 -218324,Cn1ncc(Cl)c1C(=O)Nc1nnc(C2CC2)s1,0,0.17593479,15924 -218339,O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1F,1,0.8343841,249 -218341,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCN(C2CCCC2)C(=O)C1,0,0.11817899,20060 -218363,COC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)OC,0,0.05069723,23319 -218369,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccnc1,0,0.19369675,14675 -218374,CC(C)(C)C(=O)NN=C1CCC(c2ccccc2)CC1,0,0.2551963,11031 -218415,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.23793344,12022 -218421,O=C(N/N=C/c1ccoc1)c1ccccc1F,0,0.2746766,10068 -218422,Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C,0,0.4252527,5078 -218434,CC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21,0,0.5895057,2286 -218441,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.47801158,4009 -218445,O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12,1,0.30229375,8900 -218446,COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1COC(C)=O,0,0.6088825,2004 -218450,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2,0,0.66979754,1361 -218464,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccccc1,0,0.3659538,6646 -218465,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21,0,0.3873743,6026 -218469,CC/C(=N\NC(=O)Cc1ccc(Br)cc1)c1cccs1,0,0.35764474,6930 -218472,CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1,0,0.25442272,11073 -218476,C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.44688162,4624 -218481,CCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.15592638,17360 -218489,O=C(Nc1cccc(F)c1)N1CCCCCC1,0,0.15946054,17124 -218491,COC(=O)c1sccc1NC(=O)Nc1ccccc1C,0,0.20478883,13936 -218492,COC(=O)c1sccc1NC(=O)Nc1cccc(OC)c1,0,0.22547755,12723 -218508,CCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.142159,18329 -218515,COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(OC)c1,0,0.23921381,11937 -218534,COc1ccc(NC(=O)N2CCCc3cc(C)ccc32)c(OC)c1,0,0.27706748,9939 -218538,COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC,0,0.20416246,13984 -218549,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1csc(C)c1C,0,0.47080025,4131 -218550,O=c1c2ccccc2[nH]c(=S)n1CCN1CCCCC1,0,0.30645508,8745 -218561,Cc1ccc(C(C)NC(=O)c2c(-c3ccccc3)noc2C)cc1C,0,0.49770784,3623 -218587,O=C(c1ccc(F)cc1F)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.042943146,23427 -218591,COc1cccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.2480098,11440 -218608,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1,0,0.44778907,4605 -218611,CC(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.079134695,22402 -218633,COc1ccccc1CN1CC(C(=O)N(C)Cc2ccncc2C)CCC1=O,0,0.07707344,22502 -218639,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)nn1C,0,0.19302292,14718 -218691,Cc1ccnn1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.07072932,22773 -218697,CCN(CCn1cccn1)C(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.06877068,22847 -218704,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1,0,0.23695466,12067 -218708,Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.12134347,19846 -218718,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCO2)c1C,0,0.20444141,13960 -218721,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c(C)c1,0,0.16950926,16390 -218737,CC(C)c1csc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)n1,0,0.30044866,8967 -218744,COc1ccc(OCc2cc(C(=O)N(C)CC3CCCCO3)no2)c(Cl)c1,0,0.44149452,4724 -218751,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCC1,0,0.15870155,17180 -218753,COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.33884797,7550 -218765,COC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.13258588,18970 -218793,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc1,0,0.62647474,1785 -218795,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cn(C)c3ccccc23)CC1,0,0.5123421,3377 -218806,CCn1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1,0,0.14237948,18320 -218808,CN(CCC1CCCCO1)C(=O)CCc1nnc(CCc2ccccc2)o1,0,0.120502695,19893 -218816,O=C(CCc1ccccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.11209708,20476 -218826,COc1ccc(NC2CCCN(C(=O)c3ccc(OC)o3)C2)cc1,0,0.20530738,13901 -218827,CC1CCN(Cc2nnnn2CCCC(=O)NCCN2CCOCC2)CC1,0,0.046379175,23380 -218837,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccco2)CC1,0,0.27957347,9824 -218846,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.16333468,16808 -218857,CCCc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.099919125,21269 -218863,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1nccs1,0,0.10508423,20940 -218865,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1F,0,0.3463921,7266 -218872,C=CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1,0,0.11505003,20281 -218886,O=C(Cc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)NCc1ccccc1,0,0.17459883,16026 -218945,CCOC(=O)CC1COCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.17140286,16274 -218958,COCCN1CCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)CC1,0,0.20860307,13674 -218981,Cc1ccn(CCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1,0,0.09793899,21402 -218989,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(Cl)c3)cc2)no1,0,0.5100976,3417 -218996,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccco2)cc1,0,0.09507746,21569 -219006,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.14327906,18250 -219013,Cc1ccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)cc1Cl,0,0.20332976,14037 -219026,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccncc2)c1,0,0.09577546,21535 -219036,CC1CCCCC1NC(=O)c1ccncc1,0,0.13239929,18987 -219040,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.13053185,19139 -219043,Cc1cc(Br)ccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16836871,16465 -219045,Cc1ccc(C)c(OCCC(=O)NCCc2ccc(Cl)cc2)c1,0,0.295818,9140 -219062,COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC,0,0.37511444,6386 -219064,CC(=O)N1CCN(C(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.14100704,18412 -219094,COc1cccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.54346126,2909 -219095,Cc1nn(CCOc2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.3880746,6003 -219099,CCCCOc1ccc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc1,0,0.16099866,17005 -219103,O=C(NS(=O)(=O)c1ccccc1)c1cccc(Br)c1,0,0.26934102,10337 -219117,Cc1ccnc(NC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.23608394,12115 -219124,CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N(CC)CC)cc23)cc1OCC,0,0.15718426,17278 -219141,COc1ccc(CCNC(=O)c2cnc(C)cn2)cc1,0,0.18054487,15590 -219147,COc1ccccc1C(=O)NCCC(=O)N1CCCCC1,0,0.10634599,20860 -219151,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(=O)[nH]c1,0,0.1608779,17016 -219153,O=C(NCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.23445378,12204 -219157,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccsc2)cc1,0,0.1626303,16865 -219169,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.12993592,19190 -219190,COC(=O)c1cc(OC)c(OC)cc1NC(=S)NC(=O)c1ccco1,0,0.2677401,10405 -219218,O=S(=O)(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccccc1,0,0.30609146,8755 -219222,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.25095165,11266 -219241,Cc1cc(C(=O)N2CCC3(CC2)OCCO3)no1,0,0.11627285,20194 -219242,Cc1cc(C(=O)N2CCc3ccccc3C2)no1,0,0.20386025,13998 -219274,O=C(c1ccccn1)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.094018854,21631 -219277,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1F,0,0.12503675,19569 -219288,Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCCn2ccnc2)cc1,0,0.10568006,20904 -219289,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)ccc12,0,0.20242871,14092 -219333,COc1ccc(C)cc1NC(=O)Nc1ccncc1,0,0.21879931,13094 -219334,Cc1ccc(NC(=O)NCCCN2CCCC2=O)c(C)c1,0,0.05700833,23193 -219343,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.56550294,2609 -219357,COC(=O)C1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.044831086,23404 -219371,O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07475563,22600 -219372,O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.16555035,16670 -219374,COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.31026557,8577 -219378,CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(OC)c(F)c3)C2)n(C)n1,0,0.097382225,21436 -219380,COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1,0,0.4128204,5367 -219419,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.10534093,20924 -219463,CCCc1cc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cs1,0,0.38036963,6223 -219468,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccccc2)c1,0,0.13646817,18715 -219472,CCc1[nH]nc(C(=O)N/N=C/c2ccncc2)c1C,0,0.3521787,7094 -219493,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1,0,0.6571864,1478 -219506,Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccc(Br)o2)o1,0,0.7846624,500 -219542,N=c1oc2ccc(Br)cc2cc1C(=O)NCc1ccccc1,0,0.6871895,1211 -219550,C/C(=N/NC(=O)c1ccc(C)s1)c1cccnc1,0,0.2645295,10579 -219557,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.31596273,8345 -219576,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,0,0.08459453,22126 -219579,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1,0,0.3792266,6252 -219582,CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1,0,0.82741296,283 -219594,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.1840655,15354 -219603,Cc1cccc(NC(=O)Nc2cnccn2)c1C,0,0.18292753,15411 -219641,Cc1cc(C)cc(NC(=S)N2CCCC2)c1,0,0.16066,17033 -219645,O=C(Cc1ccccc1)NC1CCSc2ccccc21,0,0.24880163,11400 -219651,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1c(Cl)cccc1Cl,0,0.14913894,17819 -219653,COc1ccc(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)cc1OC,0,0.08557439,22077 -219659,O=S(=O)(NN1CCOCC1)c1ccc(Br)cc1,0,0.20816545,13696 -219667,Cc1cc(C)cc(NC(=O)N2CCc3ccccc3C2)c1,0,0.29403815,9212 -219676,CCOc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.16259873,16869 -219702,CC(=O)NC(CC(=O)NCc1ccncc1)c1ccccc1,0,0.072966464,22675 -219706,COc1ccccc1C(=O)N(Cc1ccccc1)c1ccc(C)cc1,0,0.55630296,2727 -219709,CCn1cnc2c1c(=O)n(CC(=O)OC(C)C(N)=O)c(=O)n2Cc1ccccc1,0,0.13181311,19032 -219710,CC(=O)NCCNC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.71088696,1018 -219711,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC(C)O1,0,0.1678218,16511 -219715,CC1CCCN(C(=O)NC(=O)c2ccc(Cl)cc2)C1,0,0.07819914,22454 -219724,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.32309735,8063 -219728,CNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.72116184,929 -219741,Cc1cccc(NC(=O)c2cccnc2Cl)n1,0,0.21341556,13377 -219748,Cc1nnc(NC(=O)C2CCCC2)s1,0,0.08390003,22173 -219768,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCC1CCCO1,0,0.082863905,22216 -219776,CCc1sc(C(=O)Nc2ncccc2O)cc1C,0,0.48298717,3896 -219793,COc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.18669868,15166 -219800,S=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccco1,0,0.371675,6474 -219806,CN(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1,0,0.23896363,11952 -219808,CCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.5618311,2657 -219823,Cc1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.16137561,16975 -219828,COCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.08394504,22169 -219840,CS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.28223738,9707 -219842,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC1CCCC1,0,0.14904281,17824 -219848,CC1CCN(C(=O)CCNC(=O)c2ccccc2Cl)CC1,0,0.06615963,22946 -219860,CCCn1cc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)c(C)n1,0,0.18006942,15626 -219871,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c(OC)c1,0,0.2143814,13319 -219875,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.16670428,16582 -219884,Cc1cc(C)n(CC(=O)NNC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)n1,0,0.05183199,23300 -219886,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.17108856,16292 -219892,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.33244577,7745 -219936,CC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1,0,0.27451983,10074 -219940,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.105983935,20888 -219946,COc1ccc(CCNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC,0,0.06334652,23030 -219958,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCOCC2)cc1,0,0.43164974,4937 -219959,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.32211348,8101 -219969,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.12222411,19770 -219983,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccncc1,0,0.06457654,22992 -219984,Cc1c(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.3151293,8382 -219986,CCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)nc2sc3c(c2c1=O)CCC3,0,0.12115501,19863 -219996,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1coc2cc(C)ccc12,0,0.31132472,8528 -220010,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14101848,18411 -220025,Cc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.21776362,13133 -220026,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.040719002,23459 -220039,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.2690446,10344 -220050,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC(C)O1,0,0.17260328,16170 -220081,O=S(=O)(c1cccc(Cn2nnc(-c3ccc(F)cc3)n2)c1)N1CCOCC1,0,0.17859666,15740 -220094,CCN(CC(=O)NCc1cccs1)C(=O)CCOc1ccccc1C,0,0.09593062,21519 -220102,CC(C)c1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1,0,0.7556168,679 -220106,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.13148448,19061 -220114,C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccnc1,0,0.376792,6342 -220126,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(F)c2)C1=O,0,0.08215575,22249 -220128,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2,0,0.08823801,21948 -220147,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)cc1,0,0.7297784,862 -220154,Cc1cc(OC(F)F)ccc1NC(=S)NC1CCCC1,0,0.13858871,18555 -220157,CSc1ncccc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.078468785,22436 -220170,CC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.036228012,23487 -220192,O=C(Nc1ccccc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.17464611,16021 -220207,Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)o2)cs1,0,0.42890885,4994 -220208,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCOCC2)cc1C,0,0.040212978,23465 -220214,Cc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(C)cc2)cc1,0,0.11246999,20458 -220216,CCOc1ccc(CCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC,0,0.57898027,2429 -220221,CCOc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.3001999,8976 -220229,COCCOC(=O)c1c(NC(=O)COC(=O)Cc2cccc(OC)c2)sc(C(N)=O)c1C,0,0.15118724,17679 -220232,O=C(NC(=O)N1CCCCCC1)c1ccccc1,0,0.1533648,17538 -220265,CCOC(=O)C1=C(COC(=O)c2ccc(Br)o2)NC(=O)NC1C,0,0.16088878,17014 -220271,O=C(COC(=O)CSc1ccc(F)cc1)NCC1CCCCC1,0,0.09370586,21655 -220274,COc1cccc(NCc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C2CCCCC2)c1,0,0.04394694,23415 -220275,COc1ccc2oc(C(=O)Nc3ccccn3)c(C)c2c1,0,0.3222698,8097 -220278,Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1,0,0.07112382,22752 -220294,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1,0,0.21940431,13068 -220296,CCOc1ncccc1C(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.23144133,12384 -220297,CC(Sc1nnc(-c2ccco2)n1C)C(=O)N1C(C)CCCC1C,0,0.10695519,20829 -220311,CCn1c(SCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.24831638,11422 -220332,Cc1ccsc1C(=O)NCC(=O)OCc1ccccc1,0,0.1914123,14838 -220348,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.13311519,18935 -220352,CC(OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC1CCCCC1C,0,0.123947926,19634 -220355,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)C1,0,0.15700589,17292 -220365,S=C(NCCCc1ccccc1)Nc1ccccc1,0,0.36707097,6614 -220368,CCCCc1ccc(NC(=S)N2CCCC2)cc1,0,0.20787518,13711 -220385,Cc1cnc(C(=O)OCC(=O)c2ccc(Cl)cc2)cn1,0,0.21616407,13237 -220396,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2,0,0.05420253,23256 -220407,CCOC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,0,0.1747306,16014 -220414,Cc1cc(C)cc(OCC(=O)Nc2nc(-c3cccnc3)cs2)c1,0,0.32551768,7981 -220416,CCOc1ccc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1OCC,0,0.20486659,13931 -220448,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c1oc(=O)c1ccccc12,0,0.19749288,14399 -220455,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC(C(=O)O)CC1,0,0.05208802,23294 -220466,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.059112057,23139 -220481,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1OC,0,0.7927654,449 -220490,O=C(COC(=O)Cc1cccs1)NCc1ccc(F)cc1,0,0.051851455,23299 -220491,CCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.15957737,17114 -220501,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NCc1ccco1,0,0.13476294,18815 -220517,CN1CCN(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1,0,0.28866094,9434 -220519,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.5815078,2405 -220528,CC(Sc1nnc(C2CC2)n1N)C(=O)NC1CCCCC1C,0,0.094584346,21593 -220531,COC(=O)c1cc(CNC(=O)c2ccccc2OCc2c(C)noc2C)ccc1OC,0,0.24835508,11420 -220561,COc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.07167054,22734 -220571,CCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.067468725,22900 -220603,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.40983614,5448 -220607,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1,0,0.59668237,2182 -220646,CC1(C)CC(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC(C)(C)N1,0,0.15910389,17148 -220650,CCc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(CC)cc2)cc1,0,0.1747412,16013 -220656,COCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1272001,19409 -220666,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.15942302,17128 -220678,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.16605195,16638 -220681,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3cccnc3)c12,0,0.19806305,14366 -220696,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C,0,0.45912638,4386 -220698,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)cc1,0,0.08502946,22096 -220705,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccsc2)c1,0,0.21341772,13376 -220706,CC(C)C(C)(C#N)NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.12994477,19188 -220709,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.060885277,23100 -220711,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C#N)cc1,0,0.11049932,20589 -220713,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3cccc(C)c3)c2)cc1,0,0.17255121,16172 -220720,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)cc2)NC(=O)NC1C,0,0.33016133,7824 -220722,Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C,1,0.4499559,4553 -220723,CN(C)S(=O)(=O)c1cccc(COC(=O)Cc2c(F)cccc2Cl)c1,0,0.16165078,16947 -220725,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1OCC,0,0.117725015,20089 -220727,O=C(NCCc1ccc(Cl)cc1)C12CC3CC(CC(O)(C3)C1)C2,0,0.26532054,10536 -220748,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1OC,0,0.4023609,5627 -220754,COc1cc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)cc(OC)c1OC,0,0.3237359,8040 -220756,O=C(O)c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1,0,0.7746686,556 -220759,COc1ccccc1NC(=O)C(C)NC(c1ccccc1)c1ccccc1,0,0.28678808,9518 -220780,O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.22296841,12859 -220783,COc1cc(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.16104789,17001 -220799,NC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.21837331,13109 -220800,COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1,0,0.32968646,7838 -220809,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O,0,0.059079506,23141 -220830,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3C)CC2)c1,0,0.27512643,10044 -220881,CC12CCC(=O)N1C(C(=O)Nc1nnc(SCc3ccc(F)cc3)s1)CS2,0,0.12090077,19876 -220883,N#Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.0948186,21581 -220885,CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)c(O)c1,1,0.6414108,1621 -220900,COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1,0,0.18373655,15371 -220925,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1cc(O)cc(O)c1,0,0.70454335,1075 -220926,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(F)cc1,0,0.44110474,4733 -220954,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2nc(CC(=O)N3CCOCC3)sc2nc1=O,0,0.3404902,7481 -220965,CCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14414226,18193 -220973,O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.29874462,9031 -220990,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.26343253,10632 -220996,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1,0,0.107398346,20799 -221012,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.16889164,16434 -221014,CCC(C)C(=O)O,0,0.18657336,15176 -221041,COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.5078563,3448 -221055,COc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.09531465,21559 -221079,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.0740376,22629 -221081,COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCn1ccnc1,0,0.13319953,18932 -221082,CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1Br,0,0.39538044,5810 -221105,COc1ccc(NS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)cc1,0,0.24542224,11594 -221109,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccc(CN2CCOCC2)cc1,0,0.44081652,4737 -221117,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCCN1CCCC1=O,0,0.117754705,20086 -221123,C=CCn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(C(F)(F)F)ccc21,0,0.46566394,4239 -221124,Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O,0,0.1134384,20396 -221149,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccn[nH]1,0,0.3923136,5887 -221158,C=CCc1cccc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)c1O,0,0.54098505,2943 -221171,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC(C)c1ccccc1,0,0.22345233,12829 -221188,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1cc(F)ccc1F,1,0.56029904,2680 -221194,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2oc1=O,0,0.25787845,10918 -221200,O=C(N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1)C1CCCCC1,0,0.16467267,16725 -221201,O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)NCC1CCC(C(=O)O)CC1,0,0.24675813,11516 -221211,COc1ccccc1C(=O)NC(C(=O)NCCc1nc2ccccc2[nH]1)=C(C)C,0,0.24394158,11666 -221221,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(OC)c(Cl)c3)c(C)nc21,0,0.28665292,9527 -221250,Cc1cc(OCC(=O)NC2CC2)c2c(C)cc(=O)oc2c1,0,0.21624437,13229 -221263,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.082642235,22230 -221278,O=C(CNC(=O)c1ccco1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.2611634,10756 -221303,COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC,0,0.28851908,9441 -221314,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.26084602,10779 -221316,COC(=O)c1c(NC(=O)C(=O)N2CCCCC2)sc2c1CC(C)(C)OC2,0,0.2557503,11018 -221317,CC(Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCCN1CCOCC1,1,0.52291167,3229 -221325,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.14610925,18041 -221341,CC1c2cc3c(cc2CCN1CC(=O)Nc1ccccc1)OCCCO3,0,0.27836248,9886 -221345,O=C(COc1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.19494176,14590 -221356,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1,0,0.0733821,22656 -221358,COc1ccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.18706861,15139 -221361,COC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCCC2,0,0.15679969,17306 -221368,CC(C)Oc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1,0,0.14363381,18222 -221381,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccc(F)cc1,0,0.13074237,19116 -221388,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)C)cc1,0,0.130782,19114 -221392,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.068835214,22844 -221406,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.15240918,17599 -221407,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1ccccc1Cl,0,0.18734838,15120 -221417,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1,0,0.2602413,10809 -221432,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.121764645,19813 -221434,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.10672291,20840 -221445,Cc1c(OC(C)C(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3,0,0.2165508,13207 -221449,O=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.105331644,20925 -221461,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=CC1=O,0,0.19336765,14693 -221467,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1O,0,0.59845734,2153 -221474,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.06277667,23044 -221478,O=C(CSc1nccc(=O)[nH]1)N1CCOCC1,0,0.042929936,23428 -221488,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n(C)n1,0,0.16515625,16699 -221499,CCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.10907259,20699 -221508,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.13035251,19160 -221529,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,0,0.16957906,16384 -221532,O=C(OCC(=O)N1CCCC1=O)c1cccc([N+](=O)[O-])c1,0,0.0628758,23041 -221540,O=C(CSC(=S)N1CCCC1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.072207004,22712 -221551,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.110433,20594 -221607,Cc1noc(C)c1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.6094038,1993 -221623,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)Nc1ccccc1Cl,0,0.12874925,19275 -221628,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn[nH]1,0,0.22333483,12840 -221633,Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO)c1,0,0.19506687,14584 -221644,Cc1cc(C(=O)NNC(=O)c2cccs2)nn1C(C)(C)C,0,0.15230127,17606 -221645,O=C1NCCN1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12842228,19305 -221683,CN(C)c1cccc(N(C)C)c1CNC(=O)NC(=O)c1c(F)cccc1F,0,0.19778445,14377 -221698,Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.0976119,21422 -221712,CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1,0,0.5224176,3235 -221721,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1OCC,0,0.4500921,4550 -221730,COc1cccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)c1,0,0.17669107,15878 -221762,O=C(c1ccccc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.14545423,18096 -221766,CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(OC)c2)s1,0,0.24206239,11775 -221768,O=C(CCCCCBr)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.11076132,20573 -221788,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OC,0,0.14336866,18245 -221807,C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC,0,0.16280884,16848 -221813,CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.17070132,16321 -221862,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2149193,13301 -221875,O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1,0,0.31969285,8195 -221888,C[N+](C)(CCOc1ccccc1)Cc1ccccc1,0,0.37805694,6299 -221893,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,0,0.24781063,11450 -221906,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,0.49955022,3590 -221911,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0,0.87875277,104 -221917,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.27589434,10000 -221925,CNc1c2c(nn1C)CCCC2,0,0.17539304,15958 -221934,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCC1,0,0.24721424,11490 -221947,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.21625933,13228 -221980,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1,0,0.24891503,11388 -222017,Cc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1,0,0.08462217,22123 -222019,COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1,0,0.24272116,11742 -222049,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2)s1,0,0.2527959,11168 -222052,COc1ccccc1-c1nc(C(=O)NCC2CCCO2)cc2c1[nH]c1ccccc12,0,0.75535864,684 -222067,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.04401969,23413 -222070,COc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1,0,0.06072515,23103 -222088,O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccccc1,0,0.25379562,11114 -222090,CC(Nc1cc(C)cc(C)c1)=[N+](C)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.3835117,6134 -222094,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.23535435,12158 -222100,NC(=O)c1[nH]cnc1N,0,0.14604521,18048 -222117,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.11995249,19930 -222141,CCCc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.09698773,21458 -222142,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.3310046,7788 -222145,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.3715245,6478 -222169,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1,0,0.12545353,19530 -222173,COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC,0,0.61654377,1898 -222182,COc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.32195202,8109 -222185,COc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)cc1,0,0.18097413,15553 -222197,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,0,0.07844951,22438 -222230,COc1ccc(CN(C)CCc2ccccn2)cc1OC,0,0.19300753,14719 -222248,CCOC(=O)Cc1csc(NC(=O)CSc2nccn2C)n1,0,0.038263008,23476 -222272,CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1,0,0.31615368,8340 -222287,O=C(Nc1nnc(C2CC2)s1)c1cc(Cl)sc1Cl,0,0.43482146,4872 -222309,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0,0.22943224,12499 -222316,O=c1cccc2n1CC1CNCC2C1,0,0.14110738,18402 -222325,C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C,0,0.25276127,11173 -222326,O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O,0,0.3012109,8938 -222327,CCCCN1CC(O)C(O)C(O)C1CO,0,0.29118866,9332 -222372,CC(C)(O)C1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,0,0.53192514,3094 -222379,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,0,0.2812091,9752 -222406,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.6979253,1115 -222412,O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,0,0.21802977,13124 -222418,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.39505127,5826 -222440,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.3079605,8682 -222446,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.30650008,8740 -222466,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N,1,0.3133059,8453 -222474,C/C(=C(/CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0,0.60194284,2110 -222489,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0,0.3688312,6555 -222498,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,1,0.7679435,604 -222529,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0,0.20788983,13710 -222554,CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O,0,0.3665343,6623 -222581,[NH-]C1CCCCC1[NH-],0,0.22124286,12960 -222613,COC(F)(F)C(Cl)Cl,0,0.3615929,6778 -222616,NC1CCCCC1N,0,0.24236524,11760 -222628,CC(C)OP(=O)(F)OC(C)C,0,0.27601004,9995 -222629,Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1,0,0.43108672,4950 -222652,O=c1cc[nH]c(=O)[nH]1,0,0.16321611,16819 -222660,CCCC1CCCCN1,0,0.22064765,12992 -222663,CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,0,0.13853382,18563 -222664,C[Se]CC[C@H](N)C(=O)O,0,0.20421894,13979 -222672,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,0,0.13513999,18793 -222675,CN(C)[C@@H](Cc1ccccc1)c1ccccc1,0,0.3773459,6317 -222689,CC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,0,0.2952945,9154 -222697,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,0,0.41139618,5408 -222714,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,1,0.66916156,1371 -222722,S=C(S)N1CCNCC1,0,0.1584344,17193 -222736,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0,0.14152667,18366 -222760,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,0,0.11168497,20511 -222793,CCC(C)Sc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1OC,1,0.93401486,19 -222811,COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1,0,0.69014764,1178 -222838,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Br)cc1,0,0.20894873,13655 -222850,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.2726144,10185 -222853,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1,1,0.63936263,1646 -222873,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.33740845,7592 -222894,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.21388575,13345 -222911,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1,0,0.1530707,17557 -222914,Cc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)no1,0,0.1932358,14701 -222917,COc1cc2ccccc2cc1C(=O)Nc1nnc(-c2ccncc2)o1,0,0.6890615,1192 -222919,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)C1,0,0.15745746,17255 -222939,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.31184462,8503 -222941,O=C(COc1ccccc1)Nc1nc(-c2ccncc2)cs1,0,0.2719741,10209 -222944,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1OC,0,0.21506852,13295 -222954,Cc1cccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.101334766,21165 -222959,CC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.5624959,2654 -222961,CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C(C)(C)N1,1,0.75363433,697 -222965,O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.22784147,12579 -222973,COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S,0,0.57923216,2426 -222981,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccccc2C)cc1,0,0.23784938,12027 -222983,O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccc(F)c1,0,0.3315993,7766 -222987,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.25045276,11297 -222993,COc1ccc(N2CCN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.15273966,17578 -222999,CC(=O)Nc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.6048368,2069 -223002,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C,0,0.33054549,7801 -223011,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1cccc(F)c1,0,0.35970914,6860 -223016,COC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.30804393,8681 -223055,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1cccc(C(F)(F)F)c1,0,0.043378975,23420 -223062,CCC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.16403121,16758 -223067,COC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.064115286,23002 -223073,CCOc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.3093386,8627 -223082,Cc1ccc(S(=O)(=O)N(Cc2cccc(F)c2)C(=O)N2CCN(C)CC2)cc1,0,0.11450789,20313 -223084,CCc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.16804816,16494 -223085,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2OC)CC3)cc1,0,0.21292643,13402 -223089,O=C1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)cc3c2N1CC3,0,0.17999528,15633 -223107,O=C(COc1ccccc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.21621959,13230 -223111,COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=S,0,0.2636031,10624 -223121,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C2=COCCO2)o1,0,0.1306254,19129 -223139,COc1ccc(-n2nc3c(c2NC(=O)C2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)cc1,0,0.19277728,14733 -223155,CN(C(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1,0,0.28339323,9650 -223158,COc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.35478264,7003 -223161,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.28630844,9541 -223163,Cc1cccc(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)c1,0,0.2658828,10503 -223172,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.46310076,4297 -223176,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.3802823,6226 -223193,Cc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.38243297,6166 -223194,COCCn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.14481826,18147 -223200,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCC1CCCO1,0,0.061074514,23095 -223216,O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.22929527,12509 -223221,Cc1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1466652,17993 -223226,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1,0,0.63635904,1686 -223250,Cc1ccccc1C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,0,0.22991389,12476 -223260,Cc1cc(C)nc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.10290864,21066 -223321,COc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1,0,0.30226204,8904 -223327,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3)cs2)cc1,0,0.16850697,16453 -223345,O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc2c(c1)OCCO2,0,0.3066629,8727 -223354,COc1ccccc1CCN=C(N)NS(=O)(=O)c1cc(F)ccc1F,0,0.1334321,18917 -223379,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1c(F)cccc1F,0,0.51219755,3379 -223381,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1,0,0.23780704,12029 -223392,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)cc1,0,0.27633044,9979 -223404,Cc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c1,0,0.48634776,3832 -223430,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccccc1,0,0.1303793,19155 -223434,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.16753033,16534 -223447,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc3ncsc3c2)o1,0,0.70432913,1077 -223450,Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc12,0,0.5981631,2159 -223462,CCNc1nc(NCC)n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2n1,0,0.19707707,14436 -223472,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.16089714,17013 -223481,COc1ccccc1CCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.08571111,22069 -223490,Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O,1,0.104624175,20961 -223491,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.16937539,16399 -223507,Cc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1Cl,0,0.19066556,14891 -223511,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCc1ccccc1,0,0.19272517,14737 -223513,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.20692821,13777 -223516,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.23138312,12388 -223520,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc(F)cc1,0,0.16600838,16641 -223523,CCc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.075790145,22568 -223527,COc1cccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)c1,0,0.18895292,15015 -223536,CN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.1162357,20198 -223560,O=c1[nH]cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)[nH]1,0,0.26113182,10760 -223563,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2ccc(F)cc2s1,0,0.51767683,3304 -223564,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(F)cccc2s1,0,0.33905837,7543 -223567,CN(C)CCCN(C(=O)C1=COCCO1)c1nc2ccc(Br)cc2s1,0,0.3371519,7601 -223586,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.6363355,1687 -223588,O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.13268256,18959 -223612,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.12907012,19254 -223634,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.17542775,15953 -223639,COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(OC)c1,0,0.11368132,20378 -223642,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.11265289,20446 -223644,COc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.14359924,18226 -223662,Cc1c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)n(C)c(=O)n1C,0,0.33719355,7599 -223663,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.15723395,17274 -223683,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCC(Cc2ccccc2)CC1,0,0.10228293,21098 -223686,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.20940344,13619 -223695,Cc1ccc2nc(N(CCN(C)C)C(=O)C3=COCCO3)sc2c1,0,0.20770197,13725 -223704,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2ccccc21)C(C)C,0,0.08186252,22260 -223706,CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.58188903,2400 -223732,CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.20607118,13844 -223741,O=C(NCC1CCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CC1,0,0.11425971,20336 -223752,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)s1,0,0.1741043,16052 -223756,CCOc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.117137656,20130 -223757,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCCN1CCOCC1,0,0.120885074,19877 -223779,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccc2c(c1)OCO2,0,0.1345332,18832 -223785,Cc1c(S(=O)(=O)N2CC(C)CC(C)C2)c(=O)n(C)c(=O)n1C,0,0.17302988,16134 -223790,CCOC(=O)N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.17242165,16185 -223797,CC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.15143238,17659 -223809,Cc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1,0,0.22566026,12711 -223811,CC1CCN(C(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)CC1,0,0.0741923,22622 -223813,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(F)cc1,0,0.171088,16293 -223818,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2)c2ccccc21)C(C)C,0,0.120977126,19870 -223839,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(C)c(C)ccc4s3)cc2)CC1,0,0.42071587,5183 -223840,CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1,1,0.6098231,1985 -223842,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1,1,0.7332526,826 -223858,Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1C,0,0.16323692,16817 -223863,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1,0,0.22019905,13015 -223879,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCC1,0,0.10627178,20864 -223890,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1C,0,0.12971652,19203 -223907,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1,0,0.32196975,8107 -223913,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)Nc1ccccc1F,0,0.1839936,15362 -223921,Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccco1,0,0.11284519,20431 -223947,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(Cl)c1,0,0.1453212,18104 -223952,Cc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.22678982,12637 -223959,Cc1nnc(SCC(=O)N(C)c2ccccc2)n1-n1cccc1,0,0.10208261,21112 -223967,CN(C)CCCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.09292498,21704 -223968,Cc1ccc(C)c(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)c1,0,0.16400392,16759 -223969,CC(C)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1,0,0.23306179,12268 -224016,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.088472545,21935 -224021,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN(C)C)cc1C,0,0.1260989,19483 -224026,CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1,0,0.15382847,17509 -224033,CCN(CC)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2,0,0.12993447,19191 -224036,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1,0,0.1816057,15510 -224045,CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1,0,0.20176426,14128 -224057,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)no1,0,0.1397473,18480 -224061,CCN(CC)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3,0,0.27119857,10250 -224066,CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3,0,0.6396849,1642 -224070,CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.37836817,6289 -224071,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2cccc(OC)c2)cc1,0,0.16662085,16591 -224077,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1F,0,0.09868979,21352 -224088,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccco2)cc1,1,0.21124502,13510 -224092,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.21220012,13450 -224103,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.105720654,20900 -224105,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccc(F)cc1,0,0.23637217,12105 -224109,COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1C,0,0.22770727,12588 -224110,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,0,0.22526278,12733 -224113,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1c(F)cccc1F,0,0.18668903,15168 -224123,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3C)CC2)cc1,0,0.105376855,20921 -224125,O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccco1,0,0.110254526,20604 -224129,O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccccc1,0,0.04321,23423 -224133,CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.045073826,23402 -224138,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.11287772,20428 -224139,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.12094618,19873 -224140,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.16841953,16463 -224148,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1,0,0.1796142,15667 -224152,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.12313233,19710 -224155,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.11025121,20605 -224168,CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1,0,0.25368774,11120 -224176,COc1cccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)c1,0,0.4759088,4040 -224181,O=C(CSc1nccn1Cc1ccco1)Nc1cccc(F)c1,0,0.107385054,20801 -224186,COc1ccccc1-c1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.34566817,7297 -224189,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1,0,0.10317267,21053 -224191,COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.085922174,22057 -224202,CCOc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.2627936,10668 -224207,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.1783779,15754 -224210,Cc1cccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)c1,0,0.23892775,11955 -224231,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F,0,0.3431476,7392 -224235,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.28046772,9786 -224239,COc1ccccc1CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.13083732,19108 -224241,Cc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1,0,0.14850596,17852 -224244,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCCN1CCOCC1,0,0.14087042,18421 -224257,COc1cccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1,0,0.23990257,11904 -224309,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCc3cccnc3)s2)CC1=O,0,0.16806374,16492 -224324,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccccc2)cc1,0,0.1790291,15707 -224331,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.116497464,20181 -224336,Cc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1,0,0.2214756,12944 -224351,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,0,0.2052749,13904 -224352,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.17239733,16189 -224367,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1C,0,0.14577378,18072 -224370,Cc1ccc(SCC(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.15477453,17445 -224395,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2F)c2ccccc21,0,0.08790666,21960 -224403,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1,0,0.23254016,12309 -224421,O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1ccc(F)cc1F,0,0.2830671,9665 -224453,Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2,0,0.12331366,19694 -224458,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.17476477,16009 -224470,CC1CC(C)CN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.07326394,22661 -224472,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)c(F)c1,0,0.14386766,18207 -224478,COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2cc1OC,0,0.23178881,12363 -224484,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,1,0.5319509,3091 -224487,COc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.07985729,22365 -224512,Cc1ccc(CNC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.19944635,14284 -224534,COC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.17230448,16200 -224540,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.06869686,22855 -224560,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.25106815,11264 -224561,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)c(C)c1,0,0.24100071,11839 -224566,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.15300205,17563 -224571,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2,0,0.19639087,14486 -224575,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nc(C)cs3)nc1=O)CCC2,0,0.18429935,15349 -224584,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)cc1,0,0.18359257,15378 -224598,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2,0,0.024358096,23528 -224601,COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.28526452,9580 -224605,CCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.39122772,5918 -224609,CN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.1595144,17119 -224615,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.08100636,22300 -224616,CCCCN(C(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.12046858,19896 -224621,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.053867724,23264 -224627,CNC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.15152957,17656 -224670,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)c1,0,0.121542946,19830 -224674,O=C(NCCS(=O)(=O)NCc1ccccc1)c1ccccc1,0,0.22942619,12501 -224678,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1,0,0.20532301,13899 -224687,Cc1ccccc1NC(=O)COc1cccc2c1CCNC2=O,0,0.19639371,14485 -224691,Cc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.31159425,8516 -224694,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,0,0.23623276,12111 -224696,COC(CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)OC,0,0.3218813,8114 -224697,COc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.29451373,9186 -224711,COCCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SCC2,0,0.027468914,23521 -224738,Cc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)nc(=O)n2c1,0,0.2939574,9218 -224743,Cc1cc(C)c(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C)c1,0,0.35760054,6932 -224749,O=C(Cc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.14063255,18431 -224762,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.10448123,20974 -224763,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n12,0,0.12789202,19342 -224773,NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.051011503,23311 -224784,COc1cccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)c1,0,0.15709297,17283 -224798,CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O,0,0.12805565,19328 -224801,COc1ccc(CNS(=O)(=O)CCNC(=O)c2cccc(OC)c2)cc1,0,0.17541073,15955 -224806,Cc1ccc(C(CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1,0,0.38071087,6211 -224808,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.2876191,9484 -224824,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.34544602,7309 -224835,CC1(C)Cc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C(C)(C)N1,1,0.7571304,672 -224837,CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.13866763,18546 -224849,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccccc3n2)cc1,0,0.4884168,3786 -224856,Cc1cccn2c(=O)nc(SCC(=O)Nc3cccc4ccccc34)nc12,0,0.44365868,4682 -224875,COc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.123632304,19659 -224891,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2,0,0.12157425,19825 -224903,CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc12,0,0.59209543,2251 -224911,CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(F)cccc2s1,0,0.16762418,16527 -224920,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.12175124,19814 -224926,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.34613454,7276 -224928,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1OC,0,0.19659156,14470 -224961,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1,0,0.51517564,3333 -224972,Cc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)nc(=O)n2c1,0,0.27018464,10291 -224991,O=C(COc1ccccc1)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.41232747,5381 -225019,Cc1cc(C)c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.18057585,15586 -225032,CCCN1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1,0,0.41131702,5411 -225046,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.10982632,20636 -225060,COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c1,0,0.20156303,14141 -225087,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccc(F)cc1,0,0.0590441,23143 -225095,COc1ccc(C(C#N)(CC(=O)O)c2cnccn2)cc1OC,0,0.21059664,13549 -225103,Cc1ccc(C(=O)c2ccccc2C(=O)Nc2ccccc2)cc1,0,0.5317318,3098 -225109,O=[N+]([O-])c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.8054362,388 -225114,Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2-c2ccc(C(=O)O)cc2)cc1,0,0.7665585,612 -225135,O=C1NC(c2ccccc2)=CC(c2ccccc2O)N1,0,0.5851227,2352 -225140,O=C(CCCC(=O)c1ccc(O)cc1)c1ccc(O)cc1,0,0.2917138,9312 -225144,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1,1,0.9808575,2 -225160,c1ccc(C[n+]2ccccc2)cc1,0,0.22050406,12999 -225163,COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.9870133,1 -225169,Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1,0,0.2436404,11684 -225177,C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.25046068,11296 -225185,Nc1c2ccccc2[nH+]c2ccccc12,0,0.6079682,2022 -225199,COc1ccc(C(C#N)c2cnccn2)cc1OC,0,0.2788144,9863 -225201,O=C(Cc1ccccn1)c1ccc(Cl)cc1,0,0.31883383,8228 -225232,C#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.40788394,5486 -225234,Nc1ccc(C(=O)OCCc2ccccc2)cc1,0,0.2300807,12469 -225253,Nc1nc(NC(=O)c2ccc(F)cc2)ns1,0,0.18356536,15381 -225268,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.35337406,7051 -225276,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.41843635,5229 -225288,CCC(C)Sc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1,0,0.18508917,15283 -225294,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.24899554,11383 -225295,COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.16414577,16753 -225301,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccco1,0,0.21300513,13398 -225306,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1C,0,0.2476916,11459 -225313,CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.18396407,15363 -225338,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1Br,0,0.39721406,5760 -225349,COc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1,0,0.59330344,2230 -225361,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.07968013,22374 -225373,CCC1CCCCN1S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.17302623,16137 -225390,COc1ccccc1-c1ccc(SCC(=O)NC2CCCC2)nn1,0,0.16665667,16589 -225397,O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.111184746,20548 -225398,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)ncn1,0,0.24709685,11497 -225422,CCCCN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.39722136,5759 -225432,CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C(C)(C)N1,0,0.635423,1696 -225443,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])cc1,0,0.14734054,17934 -225445,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl,0,0.50818545,3442 -225461,C=CCn1nnnc1SCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.134361,18847 -225474,O=C(COc1ccccc1)Nc1nnc(-c2ccc(F)cc2)o1,0,0.1411272,18400 -225486,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1OC,0,0.117734216,20088 -225490,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1,0,0.20610543,13841 -225501,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,0,0.1692082,16415 -225516,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1,0,0.28661397,9528 -225517,Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C,0,0.49583536,3651 -225521,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.16850325,16454 -225525,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.16279481,16851 -225526,Cc1c(S(=O)(=O)NC(C)c2ccccc2)c(=O)n(C)c(=O)n1C,0,0.1568077,17305 -225535,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC,0,0.22507675,12739 -225547,O=C1CCc2cc(NS(=O)(=O)c3ccccc3)cc3c2N1CC3,0,0.13310395,18936 -225564,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc1c32,0,0.35217842,7095 -225570,O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)NCC1CCCO1,0,0.213148,13391 -225573,Cc1cccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1,0,0.0963096,21501 -225592,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCC1CCCO1,0,0.10932467,20685 -225599,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1,0,0.05104951,23309 -225603,CCSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1,0,0.20044921,14205 -225622,CCC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12,0,0.13366255,18899 -225641,O=C(NCc1ccccc1Cl)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.14958039,17801 -225642,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c(C)c1,0,0.14229226,18323 -225646,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1F,0,0.13933985,18500 -225653,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1,0,0.052132852,23293 -225659,O=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N1CCOCC1,0,0.079399936,22392 -225668,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)COc2ccc(Cl)cc2)o1,0,0.2798254,9813 -225678,COc1ccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc1OC,0,0.5253239,3190 -225704,CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2cc(C)cc(C)c2s1,0,0.50770175,3453 -225732,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.29198664,9297 -225765,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.11694732,20141 -225768,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccncc2)cc1,0,0.24199356,11778 -225769,O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F,1,0.29497617,9166 -225775,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2O1,0,0.1937178,14673 -225778,Cc1ccc(CNC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1,0,0.26599342,10494 -225791,COc1cccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc12,1,0.86107093,157 -225800,CCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O,0,0.39677984,5770 -225814,Cc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.07067082,22778 -225815,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.07853824,22434 -225829,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1,0,0.173189,16116 -225841,COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccccc3)n2)cc1,0,0.54721963,2852 -225934,CC(=O)N1CCC(CCCC2CCN(C(C)=O)CC2)CC1,0,0.11123594,20544 -225935,Cc1ccc(OCC(=O)NC(=S)Nc2ccccn2)c(Br)c1,0,0.32660973,7940 -225943,NC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1,0,0.21141775,13495 -225964,CC(c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0,0.27131742,10246 -225981,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+])C(=O)OCc1ccccc1,0,0.29991907,8990 -225991,COc1ccc(-c2cc(-c3ccccc3)no2)cc1,0,0.5339405,3052 -226000,O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1CCO,0,0.5947707,2206 -226009,Cc1ccn2c(NC3CCCCC3)c(-c3cccc(-c4cccc(Cl)c4)c3)nc2c1,1,0.921316,30 -226024,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)cc3c2N1CC3,0,0.13661759,18704 -226042,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2,0,0.20352368,14027 -226051,CCOC(=O)N1CCN(C(=O)CSC2=NS(=O)(=O)c3ccccc3N2)CC1,0,0.09487454,21580 -226062,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SCC3)cc1OC,0,0.100771,21206 -226065,CCOC(=O)C(Cc1ccccc1)C(=O)c1ccco1,0,0.2501394,11314 -226066,CC(C)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1,1,0.7993335,421 -226084,Cc1cnc(=O)[nH]c1SCC(=O)Nc1nccs1,0,0.14894038,17828 -226115,CNC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.109323785,20686 -226117,NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.066040836,22949 -226119,Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1,0,0.07901696,22406 -226130,Cc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.63248026,1726 -226142,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1,0,0.18187979,15493 -226168,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)ccc3s2)cc1,1,0.7444959,748 -226193,COc1cccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)c1,0,0.0929759,21702 -226198,COc1cc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc(OC)c1,0,0.1434245,18240 -226199,CCOc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.13081981,19110 -226209,COc1cc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc(OC)c1,0,0.17597267,15922 -226220,O=C(CCc1ccccc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.16442148,16740 -226222,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1C(F)(F)F,0,0.38424367,6114 -226225,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)cc1c32,0,0.24590063,11564 -226232,COc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.12652962,19458 -226270,CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.12372914,19652 -226271,CCCCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.14710954,17958 -226272,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F,0,0.18451504,15329 -226273,COc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.13194883,19024 -226284,Cc1ccc(/C=N\NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)o1,0,0.19456106,14620 -226289,O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1,0,0.16677122,16577 -226299,CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O,0,0.20716754,13760 -226308,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc2c1,0,0.1605475,17039 -226316,COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.20111762,14165 -226327,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N,0,0.15087828,17703 -226362,O=C(NCCS(=O)(=O)N1CCCC1)c1ccccc1,0,0.12552735,19524 -226365,O=C(NCCS(=O)(=O)NCc1ccccn1)c1ccccc1,0,0.12768318,19360 -226379,COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1OC,0,0.09474717,21587 -226380,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.09627263,21504 -226383,O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1c(F)cccc1F,0,0.47087976,4129 -226390,C[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1,0,0.15978453,17093 -226395,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2,0,0.26831785,10384 -226397,CC1CCN(C(=O)CSc2nc(=O)n3ccccc3n2)CC1,0,0.07321162,22666 -226408,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1C,0,0.15048876,17731 -226422,CCCc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.13196175,19023 -226438,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1OC,0,0.057573885,23180 -226456,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4ccc(CC)cc4s3)cc2)CC1,0,0.40529713,5540 -226458,Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc2c1C,0,0.30435956,8825 -226488,Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n(N)c1=O,0,0.082892865,22215 -226495,Cc1ccccc1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.14106801,18407 -226507,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1F,0,0.23014708,12468 -226517,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.15943551,17125 -226523,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.118651666,20027 -226551,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.12351664,19671 -226557,CC(C)CN(C(=O)C1CCCO1)C1CCS(=O)(=O)C1,0,0.1404161,18441 -226560,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.7229577,914 -226573,CC1CCN(C(=O)COc2coc(CN3CCc4ccccc43)cc2=O)CC1,0,0.08852501,21932 -226574,Cc1cccn2c(=O)nc(SCC(=O)N3CCCC3)nc12,0,0.07484638,22596 -226579,Cn1c(SCC(=O)c2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.18289171,15413 -226588,COc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1,0,0.15304969,17558 -226591,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NCc1ccco1,0,0.08068843,22316 -226602,O=S(=O)(c1ccccc1)N1CCN=C1SCc1c(F)cccc1Cl,0,0.25188228,11226 -226619,O=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.10400345,21006 -226625,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)cc1c32,0,0.22099486,12972 -226631,COc1cccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.34980798,7161 -226635,CC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13715845,18670 -226639,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccccc1,0,0.097325005,21442 -226645,O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11988453,19934 -226657,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.094464466,21601 -226660,COc1cccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.12257449,19748 -226706,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)c1,0,0.15094963,17697 -226715,CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O,0,0.15253134,17591 -226737,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,0,0.26950708,10322 -226754,COc1ccc(C(=O)NCCS(=O)(=O)N(C)C2CCCCC2)cc1,0,0.1044964,20972 -226755,CC(NS(=O)(=O)CCNC(=O)c1ccccc1)c1ccccc1,0,0.17664602,15883 -226756,Cc1ccnc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.15720977,17277 -226762,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)NC(C)C)s2)CC1=O,0,0.104914434,20949 -226769,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.10040798,21226 -226772,COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1,0,0.22807774,12570 -226777,COC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.17548223,15948 -226782,Cc1c(C)n2c(SCC(=O)NC3CCCC3)nnc2[nH]c1=O,0,0.10217334,21107 -226789,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SC(C)C3)cc1,0,0.16064367,17034 -226801,NC(=O)c1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1,0,0.17820443,15770 -226811,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1,0,0.39840785,5727 -226857,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.39295587,5869 -226860,CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)c1,0,0.19512539,14582 -226867,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC2CCCC2)cc1,0,0.14310753,18264 -226874,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.16727163,16548 -226876,O=C(COC(=O)CSc1ccc(F)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.057037815,23192 -226880,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.054575983,23245 -226883,COc1ccc(Cl)cc1C(=O)NCC(=O)OCc1ccccc1,0,0.15872526,17177 -226888,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1,0,0.1952505,14570 -226911,COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)c(C)c2c1,0,0.26350072,10630 -226913,CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.054245032,23254 -226952,N#Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.0876799,21979 -226955,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)Cc2cccs2)c(C)c1,0,0.069072075,22835 -226963,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.21731155,13167 -226965,Cc1ccc2c(CC(=O)NNC(=O)c3ccccc3O)coc2c1,0,0.32118842,8140 -226967,Cc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1[N+](=O)[O-],0,0.10986877,20630 -226970,CC(C)Cc1nccs1,0,0.19127156,14847 -227017,Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.13341396,18919 -227019,O=C(Nc1nc2ccc(F)cc2s1)c1ccc(N2CCCC2=O)cc1,0,0.38651866,6050 -227030,CCCCNC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.04869421,23349 -227033,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.32162657,8122 -227058,O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.46081802,4345 -227080,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1,0,0.23586538,12127 -227081,CCCCc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.055072658,23234 -227087,CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC,0,0.45554057,4451 -227100,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11674302,20154 -227109,CCc1ccc(C(=O)NNC(=O)CN2C(=O)NC(CC)(c3ccccc3)C2=O)cc1,0,0.09947365,21303 -227117,CCCCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.041849695,23447 -227129,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCC(C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.010203236,23530 -227130,Cc1ccccc1C(=O)NNC(=O)c1ccc2nc[nH]c2c1,0,0.18301763,15404 -227152,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.16415662,16751 -227157,CCOc1ccc(CCNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1OCC,0,0.18485928,15302 -227163,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.09587032,21524 -227165,COc1cc(SC)ccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.36022913,6843 -227169,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1,0,0.09743831,21432 -227170,CCCCCN(C(=O)CCC(=O)OCCOc1ccc(OC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1883769,15053 -227176,Cc1cc(C)n2nc(SC(C)C(=O)NC3CCCCC3C)nc2n1,0,0.079884455,22362 -227191,Cc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.10003655,21256 -227205,COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.1406788,18430 -227218,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc2c(s1)CCCCC2,0,0.32908306,7854 -227226,COc1ccc(C(CNC(=O)CCNC(=O)c2ccccc2OC)N2CCCC2)cc1,0,0.12732315,19397 -227233,CCCCc1nnc(NC(=O)c2oc3ccccc3c2C)s1,0,0.3344217,7688 -227238,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccccc2OC)N2CCCC2)c1,0,0.2336814,12238 -227277,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.0863663,22040 -227291,Cc1cnc(C(=O)OCC(=O)c2ccc[nH]2)cn1,0,0.12281687,19735 -227294,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)C1COc2ccccc2O1,0,0.09575822,21537 -227295,CCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09598936,21514 -227296,CCC(C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC,0,0.15868013,17182 -227320,O=C(COC(=O)C1CC1)Nc1ncc(Cl)cc1Cl,0,0.08328896,22199 -227329,O=C(COc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.40767217,5489 -227335,COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11551466,20245 -227360,Cc1cnc(C(=O)OCC(=O)c2ccccc2)cn1,0,0.15614119,17344 -227382,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.080784164,22307 -227390,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.1429399,18278 -227396,COc1ccccc1C(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)N1CCCC1,0,0.4196714,5214 -227410,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3cccc(C)c3)c2)cc1,0,0.29896033,9027 -227443,CCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.10469238,20959 -227445,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1,0,0.14604545,18047 -227457,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(C)ccn2)cc1,0,0.09030181,21837 -227458,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccccc2)cs1,0,0.24742648,11478 -227468,C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1C1CC1,0,0.08824042,21947 -227471,CCC(C)n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.24345528,11697 -227482,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(N)n2)c1,0,0.2815464,9732 -227494,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1,0,0.20929907,13628 -227499,CC(=O)c1cc2c(cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O)OCO2,0,0.26775226,10404 -227505,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CCCCC1,0,0.14958796,17800 -227516,Cc1csc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)n1,0,0.08864298,21920 -227522,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.15995611,17083 -227528,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.08648123,22039 -227530,O=C(NNC(=O)c1cccc(-n2cccc2)c1)c1ccc(F)cc1,0,0.18874669,15031 -227543,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)OC(C)C(=O)N1CCOCC1,0,0.06935989,22829 -227545,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCCCC4)cc3)c2)CC(C)O1,0,0.13987133,18473 -227554,CN(C(=O)Cc1csc(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3178718,8264 -227556,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCS(=O)(=O)C1,0,0.06831051,22875 -227562,COc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1,0,0.4820603,3919 -227581,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N(CC)CC(=O)NCc3cccs3)ccc2C)cc1,0,0.25479776,11059 -227587,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)c(OC)c1,0,0.36050344,6835 -227591,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1,0,0.10162064,21140 -227599,CCOc1ccc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.27119672,10251 -227621,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.13139887,19066 -227629,Cc1cc(SCC(=O)NC2(C#N)CCCCC2)nc2c(C)cccc12,0,0.4663004,4221 -227645,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1,0,0.056102354,23212 -227650,CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.09410313,21627 -227658,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OCC,0,0.18445763,15335 -227667,Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.15557487,17390 -227700,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.09926599,21312 -227712,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1,0,0.16572198,16658 -227715,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccsc1,0,0.059898436,23125 -227720,Cc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.067425005,22901 -227728,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1nnc(-c2ccccc2)o1,1,0.08693469,22015 -227738,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.13457857,18829 -227739,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21253766,13420 -227764,Cc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1,0,0.13711786,18674 -227777,Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.1432166,18255 -227779,COc1ccc2nc(SCC(=O)NC3(C#N)CCCCC3)[nH]c2c1,0,0.3180495,8256 -227781,O=C1CCCN1C(=O)COc1ccccc1[N+](=O)[O-],0,0.0656622,22962 -227809,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.2128981,13403 -227811,COc1ccccc1CNC(=O)CSC(=S)N1CCCC1,0,0.10981445,20638 -227836,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CC2)c1,0,0.14110439,18403 -227838,O=C(CCC(=O)c1cccs1)NCc1cccc(Cl)c1,0,0.22627434,12671 -227841,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C,0,0.35808358,6915 -227849,NC(=O)C1CCN(C(=O)c2cc3ccccc3cc2O)CC1,0,0.100996345,21185 -227880,Cc1c(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.29538077,9152 -227882,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.22280158,12871 -227889,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)no1,0,0.1482056,17878 -227896,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C2SCCS2)cc1,0,0.14981271,17786 -227898,CC(C)CN(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1,0,0.18051198,15594 -227899,CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.096579574,21481 -227911,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.24470925,11628 -227929,O=C(OCC(=O)N1CCCC1=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.116110034,20208 -227966,N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2,0,0.5005908,3573 -227975,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1,0,0.34352297,7375 -228001,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCC(Cc2ccccc2)CC1,0,0.15645055,17330 -228022,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCCC1,0,0.17204185,16224 -228024,Cc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.12955724,19214 -228042,CCS(=O)c1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22016521,13016 -228047,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1S(=O)(=O)N(C)C,0,0.24304114,11719 -228049,COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC,0,0.15791292,17222 -228069,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NCCO)CC1,0,0.100419395,21225 -228074,O=C(NCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.12214884,19775 -228082,Cc1ccc(OCC(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.091318436,21783 -228121,CC(C)Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)n(C)c1=O,0,0.20001368,14240 -228122,O=C(CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)s1,0,0.18068938,15577 -228126,COc1ccc(OC)c(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c1,0,0.12316027,19709 -228154,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.21183328,13471 -228155,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC,0,0.22289053,12866 -228161,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1,0,0.50500154,3490 -228181,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCc1c(C)noc1C,0,0.31681168,8308 -228203,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1n[nH]c2ccccc12,0,0.19186616,14805 -228204,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccccc1Cl,0,0.22602196,12685 -228209,Cc1nnc(NC(=O)C2=COCCO2)s1,0,0.07073459,22772 -228220,COc1ccccc1NC(=O)C(C)OC(=O)C1CCC(C(C)(C)C)CC1,0,0.12355769,19668 -228253,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.25959998,10843 -228272,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CS2,0,0.050869472,23315 -228273,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1,0,0.046040908,23389 -228291,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.37170404,6473 -228292,CCOc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.27288076,10168 -228305,CC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccccn1,0,0.352767,7068 -228326,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1,0,0.17929228,15686 -228334,O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.063923545,23004 -228370,COc1cccc(CNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.30735022,8706 -228373,CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.25853074,10889 -228382,COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.07721201,22496 -228387,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.2188624,13090 -228388,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.1970094,14440 -228429,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.16342306,16803 -228438,COc1ccccc1C(=O)NC(=O)COC(=O)C1CCC1,0,0.07844346,22439 -228442,Cc1ccc(C)c(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.2516197,11237 -228451,CCOc1ncccc1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.22651309,12655 -228454,O=C(CCNC(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.090004474,21853 -228455,CCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.27058366,10273 -228472,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC1Sc2ccccc2NC1=O,0,0.27572381,10010 -228474,CCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.15949345,17123 -228488,Cc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)n1,0,0.16430968,16746 -228502,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NNC(=O)c1ccccc1,0,0.1363607,18721 -228526,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N(C)C)c2)cc1,0,0.16612561,16635 -228542,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.06076566,23102 -228587,Cc1cc(C)n(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.08761096,21984 -228606,CCc1ccc(C(=O)NNC(=O)CC2OC(=O)c3ccccc32)cc1,0,0.16567099,16664 -228619,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)s1,0,0.123568445,19663 -228620,CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.069507144,22821 -228627,CC1CCCC(C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.073331095,22659 -228639,Cc1ccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1,0,0.07062065,22781 -228654,CCCCc1nnc(NC(=O)c2oc3ccc(OC)cc3c2C)s1,0,0.4012292,5658 -228662,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.0667593,22926 -228667,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccc(F)cc1,0,0.06209902,23063 -228678,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1,0,0.36606336,6641 -228692,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3nn2CCC(N)=O)cc1,0,0.39145732,5910 -228710,Nc1c(Cl)cc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC[NH3+])cc1Cl,0,0.68730724,1210 -228726,COc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1,0,0.25485748,11055 -228742,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)C1,0,0.13761944,18633 -228751,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09438768,21606 -228755,O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OC1CCCCC1=O,0,0.21992068,13038 -228756,Cc1csc(NC(=O)C2=COCCO2)n1,0,0.1875235,15101 -228757,O=C(COC(=O)C1=COCCO1)Nc1ccc(F)cc1,0,0.101908766,21123 -228760,CC1CC1C(=O)OCC(=O)NNC(=O)COc1ccc(Br)cc1,0,0.12451838,19598 -228761,Cc1ccc(C)c(OCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.15995291,17084 -228770,COC(=O)C1CCN(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.12687275,19432 -228806,O=C(Nc1ccc(F)cc1Cl)C1=COCCO1,0,0.19818237,14357 -228821,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1,0,0.2663424,10476 -228859,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(F)cc1,0,0.04398771,23414 -228867,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1,0,0.08007255,22355 -228883,Cc1ccnc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.16012609,17072 -228888,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.20201527,14119 -228894,CC(C)CN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06825337,22878 -228903,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(C)CC2)cc1,0,0.3610176,6806 -228916,O=C(c1ccccc1)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.083752446,22180 -228931,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br,0,0.2265245,12654 -228933,CCN(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.09804597,21394 -228978,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccccc3F)C1=O)CS2,0,0.2009409,14179 -228986,CCC(C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1,0,0.10462468,20960 -228987,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1,0,0.14490832,18137 -228993,Cc1cc(C)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(C)c1,0,0.10910007,20698 -228995,O=C(NNC(=O)c1ccco1)c1csc(N2CCOCC2)n1,0,0.12998605,19184 -228996,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.066829376,22922 -228997,CC1CC1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15704978,17289 -229042,COc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2ccc(Br)cc2)cc1,0,0.15974958,17097 -229070,Cc1ccnc(NC(=O)c2cc3ccccc3o2)c1,0,0.33006436,7828 -229079,O=C(CSc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.32732615,7914 -229082,CC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C#N)c1,0,0.123985164,19631 -229092,Cc1ccc(C(=O)NCC(=O)Nc2ncccc2C)s1,0,0.11701716,20138 -229107,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.1427308,18291 -229120,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)C1=COCCO1,1,0.7724927,568 -229135,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(N2CCOCC2)cc1,0,0.13024344,19168 -229144,COc1ccccc1CNC(=O)COC(=O)Cc1ccc(F)cc1,0,0.07246087,22705 -229171,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1C,0,0.49556902,3657 -229178,CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)N(C)C)c1C,0,0.47384882,4072 -229200,COc1ccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.14836325,17864 -229215,CCc1ccc(C(=O)NNC(=O)c2c(CC)noc2C)cc1,0,0.17714481,15835 -229239,Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.11411378,20349 -229254,Cc1nnc(SC(C)C(=O)NC2CCCCC2C)n1N,0,0.062372185,23052 -229258,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.16729838,16547 -229262,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1C,0,0.06898092,22840 -229277,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1,0,0.16113165,16995 -229279,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1,0,0.15795308,17219 -229281,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1,0,0.099880084,21273 -229291,CCN(C(=O)COC(=O)c1cnc(C)cn1)C1CCS(=O)(=O)C1,0,0.076905675,22515 -229292,Cc1ccc(-c2cc(C(=O)N3CCCC(C(F)(F)F)C3)c3ccccc3n2)o1,0,0.503945,3517 -229294,Cc1cccc(C)c1NC(=O)CNC(=O)CCCc1c[nH]c2ccccc12,0,0.21469139,13308 -229303,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.52417105,3209 -229305,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OCC,0,0.17725924,15827 -229324,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F,0,0.19816765,14359 -229329,COc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1,0,0.14857475,17847 -229348,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1C)CC2,0,0.2357205,12137 -229379,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F,0,0.28233966,9700 -229400,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.05158227,23302 -229401,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.23580478,12132 -229422,CCCN(C(=O)COC(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.116273366,20193 -229425,Cc1cc(C)c(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C,0,0.16891538,16433 -229430,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.13009316,19181 -229443,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCNC(=O)c1ccccc1OC,0,0.112155445,20474 -229484,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.2178684,13131 -229497,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccccc1,0,0.053281467,23277 -229502,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.05561389,23220 -229519,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2O)CC1,0,0.113922,20363 -229546,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.42864648,4999 -229547,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1,0,0.2308886,12422 -229572,O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.103958935,21011 -229583,CC1CCC(=NNC(=O)c2ccccc2-n2cccc2)CC1,0,0.32523558,7995 -229594,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.07795015,22467 -229617,Cc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.13203365,19016 -229622,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.08554277,22078 -229623,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)C3CCCCC3)nc2n1,0,0.066725194,22928 -229635,C=C/C(C)=C/C[C@H]1C(=C)CCC2[C@](C)(C(=O)O)CCC[C@@]21C,0,0.49609968,3646 -229710,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccn2)cs1,0,0.2710048,10258 -229718,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CC2)C1=O,0,0.07072843,22774 -229719,C=CCn1c(C)cc(-c2csc(NC(=O)C3=COCCO3)n2)c1C,0,0.6268969,1778 -229740,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.12087805,19878 -229773,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cnc(C)cn3)CC2)c(C)c1,0,0.085785896,22063 -229786,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1,0,0.0665919,22933 -229826,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cc2C1=O,0,0.2924917,9276 -229851,Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cn1,0,0.5657235,2606 -229860,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccccc3)CC1)CS2,0,0.07036295,22793 -229868,Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)nc1,0,0.20336422,14035 -229884,CCc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.29494977,9167 -229897,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(C)CC(C)C3)CC2)cc1C,0,0.048382264,23352 -229906,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.05334663,23275 -229910,CCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19191264,14800 -229925,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1,0,0.08153341,22277 -229948,COc1ccccc1CNC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.08394398,22170 -229963,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCCCCC1,0,0.09999693,21261 -229988,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNC(=O)c1ccco1,0,0.09298772,21701 -229990,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1,0,0.23495626,12177 -229999,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1nnc(-c2ccccc2)o1,0,0.24585085,11568 -230005,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.1302376,19170 -230008,CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10261366,21078 -230018,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.05718348,23189 -230030,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.39633402,5783 -230035,COC(=O)c1ccc(CNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.068503864,22866 -230055,O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.23341109,12251 -230064,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.22259645,12882 -230065,CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.1062699,20865 -230067,CC(C)COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.112805635,20433 -230096,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1,0,0.10849913,20734 -230098,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C,0,0.17135839,16277 -230113,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.13228337,18999 -230115,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccc(F)cc3)n2N)c(=O)[nH]c1=O,0,0.03432414,23498 -230116,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3cc(C)oc3C)C2=O)cc1,0,0.12007248,19922 -230126,O=C(Cc1ccsc1)NNC(=O)c1ccccc1O,0,0.14421785,18190 -230127,Cc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.16826889,16474 -230141,Cc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C,0,0.11071388,20575 -230148,O=C(COC(=O)C1CCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.0845202,22136 -230150,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.079983436,22359 -230152,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O,0,0.41521287,5303 -230154,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)CN1CCCC1=O,0,0.050802022,23316 -230161,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.104161434,20994 -230168,Cc1csc(NC(=O)CSc2nncs2)n1,0,0.21207616,13459 -230183,CC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1,0,0.23655143,12093 -230185,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.24138682,11812 -230199,O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCCCCC1,0,0.16172355,16938 -230202,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.22097437,12974 -230219,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.19028626,14921 -230240,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCNS(=O)(=O)c2ccccc2)cs1,0,0.14228345,18324 -230251,CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.17872898,15729 -230275,Cc1ccc(C)c(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1,0,0.27785766,9907 -230289,COc1ccc(OC)c(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)c1,0,0.13144267,19064 -230296,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1(C#N)CCCCC1,0,0.15559202,17388 -230307,O=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1,0,0.18485717,15303 -230321,Cc1ccccc1OCC(=O)OCC(=O)N1CCCc2ccccc21,0,0.15085347,17706 -230327,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)CC2)cc1C,0,0.12446523,19606 -230330,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC,0,0.14093615,18415 -230332,CC(OC(=O)/C=C/c1ccc(Br)cc1)C(=O)N1CCOCC1,0,0.28827667,9450 -230335,CC(C)COc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.12707373,19418 -230342,CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NCc1ccccc1,0,0.19605307,14512 -230344,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1cccs1,0,0.116240546,20197 -230360,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1,0,0.1726227,16167 -230362,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.26410812,10594 -230363,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.2711253,10255 -230380,COc1ccc2oc(C(=O)OCC(=O)NC3CCCCC3)c(C)c2c1,0,0.20836811,13684 -230387,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)ccc1Cl,0,0.121380664,19845 -230390,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.33581787,7648 -230400,CC(C)CCn1c(SCC(=O)NC2CC2)nc2cc(Cl)ccc2c1=O,0,0.26443264,10582 -230401,CC(OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.2627015,10674 -230405,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1OC(F)F,0,0.22722961,12615 -230410,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.2322319,12329 -230439,CC12CCC(=O)N1C(C(=O)NCc1ccccc1Cl)CS2,0,0.090059474,21848 -230455,CC(OC(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21,0,0.31107774,8546 -230465,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(F)cc(F)c1,0,0.4388213,4783 -230483,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2ccc(C)cc2)on1,0,0.29075387,9350 -230484,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1,0,0.46566197,4240 -230497,CCCCn1c(N)c(N(CCOC)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.062022254,23065 -230508,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc3ccccc3n2)c1,0,0.1866944,15167 -230509,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=COCCO2)cc1,0,0.07703682,22503 -230511,Cc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1C,0,0.079130806,22403 -230546,O=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.24546565,11590 -230558,COc1ccc2oc(C(=O)OCC(=O)N3CCCCC3)c(C)c2c1,0,0.19644234,14482 -230595,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.10922196,20692 -230613,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,0,0.30855408,8658 -230614,Cc1cccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.11478055,20295 -230616,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O,0,0.10647633,20852 -230626,O=C(CNC(=O)c1cccc(F)c1)OCCCOC(=O)CNC(=O)c1cccc(F)c1,0,0.12240353,19759 -230627,Cc1noc(C)c1CSCC(=O)Nc1ccc(Br)cc1Cl,0,0.41010848,5441 -230633,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.04998494,23333 -230634,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1,0,0.115754396,20229 -230639,COc1ccc(S(=O)(=O)NNc2nc(C)cc(C)n2)cc1Br,0,0.29578924,9143 -230658,Cc1nnc(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)n1N,0,0.040265474,23462 -230672,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.13757943,18636 -230679,CC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.1707468,16319 -230681,Cc1ccccc1C(=O)NNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.085199855,22089 -230691,O=C(OCCCOC(=O)c1ccc(Br)o1)c1ccc(Br)o1,0,0.16858047,16446 -230696,COc1ccccc1NC(=O)C(C)OC(=O)c1nc2nc(C)cc(C)n2n1,0,0.12124963,19853 -230711,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.06711738,22910 -230727,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C,0,0.14128941,18386 -230731,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1,0,0.31715596,8296 -230736,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.18152328,15515 -230740,O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.1287126,19279 -230764,O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.16124392,16983 -230770,CCCCN(C(=O)C1=COCCO1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.086486146,22038 -230779,CN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14250879,18310 -230784,Cc1c(NC(=O)COc2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.11867841,20024 -230799,C=CCNc1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1,0,0.14565122,18081 -230805,COc1cccc(CC(=O)OCC(=O)NC2(C#N)CCCCC2)c1,0,0.07686897,22518 -230818,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.08902747,21900 -230827,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.04555815,23394 -230833,N#CC1(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)CCCCC1,0,0.3232641,8059 -230834,CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C(=O)NC)c1C,0,0.092560396,21722 -230847,CC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cn1,0,0.11679134,20152 -230861,COc1ccccc1NC(=O)C(C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12580958,19503 -230869,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cn2ccccc2n1,0,0.38661203,6048 -230871,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)COc2c(C)cc(C)cc2C)c1,0,0.3340056,7702 -230874,CCN(CC(=O)NC(=O)NCc1ccco1)Cc1ccccc1,0,0.1805284,15591 -230879,COc1ccccc1NC(=O)C(C)OC(=O)CCCOc1ccccc1,0,0.18547966,15253 -230905,CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.24561508,11580 -230919,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.11657528,20173 -230925,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1,0,0.325355,7989 -230943,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1OCC,0,0.15759186,17242 -230951,COC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc(C)c1C,0,0.109770834,20647 -230964,O=C1CCCN1c1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1,0,0.1332809,18929 -230966,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O,0,0.04137147,23449 -230969,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)c3ccc(F)cc3)cc2c1O,0,0.5312574,3103 -230980,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.037710276,23481 -230981,Cc1ccc(OCCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.061277583,23088 -230984,CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09895677,21336 -230995,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.088559955,21926 -230997,CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.11344757,20395 -231001,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)N(C)c1ccccc1,0,0.31954175,8204 -231002,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.050730526,23317 -231005,O=C(COC(=O)C1CCCC1)Nc1ncc(Cl)cc1Cl,0,0.084313445,22147 -231027,Cc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)o1,0,0.34196746,7434 -231032,CC(Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)NCC1CCCO1,0,0.1587397,17176 -231044,Cc1ccc(Sc2ncccc2C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1C,0,0.5633874,2643 -231048,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.36393914,6700 -231050,Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.17572586,15938 -231079,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.13295233,18945 -231082,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.16149299,16962 -231087,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.22255673,12887 -231093,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccc(Br)cc1,0,0.11513999,20275 -231102,CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCCC1C,0,0.24616228,11544 -231117,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.093324415,21675 -231146,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1C,0,0.13618822,18736 -231153,COCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19389978,14658 -231166,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.0957213,21541 -231175,Cc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)nc1,0,0.36894688,6549 -231193,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccccc2)CC1,0,0.09227092,21732 -231202,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.29066768,9352 -231207,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.09865881,21357 -231209,Cc1nc(SC(C)C(=O)NCC2CCCO2)c2cc(-c3ccccc3)sc2n1,1,0.67243785,1346 -231210,O=C1CCCN1C(=O)COc1ccc([N+](=O)[O-])cc1,0,0.061049856,23096 -231231,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)=O)cc2)c1,0,0.471934,4099 -231237,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2)cc1OC,0,0.20088825,14181 -231243,CCOc1ccc2oc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c(C)c2c1,0,0.46885502,4171 -231250,CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.20704187,13766 -231251,COc1cc(S(=O)(=O)Nc2c(C)nn(C)c2C)ccc1NC(C)=O,0,0.2199443,13034 -231294,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.21409221,13329 -231296,COc1ccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.08265932,22229 -231312,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1,0,0.23842771,11984 -231332,Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1,0,0.27567008,10014 -231340,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2cccc(SC)c2)C1,0,0.16011068,17073 -231341,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(=O)[nH]c1=O,0,0.17529625,15969 -231347,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)s1,0,0.34551772,7303 -231353,COc1ccccc1NC(=O)C(C)OC(=O)CCSc1ccc(F)cc1,0,0.19752817,14397 -231356,CSc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1,0,0.12754917,19373 -231358,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(OC)c1OC,0,0.2946884,9178 -231361,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.1693713,16400 -231363,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.11310882,20415 -231368,Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C,0,0.2087167,13671 -231384,CCCCN(C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.029256398,23517 -231390,CC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(C2CC2)s1,0,0.14532447,18103 -231392,Cc1c(C(=O)OCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.41987455,5205 -231414,Cc1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)n1,0,0.070835374,22769 -231419,CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.118375674,20044 -231420,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(COc2ccccc2)o1,0,0.17727919,15825 -231428,CC(OC(=O)Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13280635,18954 -231435,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccnc1Sc1ccc(C)c(C)c1,0,0.39429042,5840 -231438,COc1ccc(CC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.10993794,20623 -231443,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.07772557,22479 -231448,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)ccc1F,0,0.53081125,3110 -231450,CCOC(=O)C1=C(COC(=O)CSc2ccc(Br)cc2)NC(=O)NC1C,0,0.27346802,10137 -231463,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccs1,0,0.2303747,12454 -231477,CC12CCC(=O)N1C(C(=O)Nc1ccc(SC(F)F)cc1)CS2,0,0.14864291,17842 -231483,Cc1csc(=O)n1CC(=O)OCC(=O)c1ccc(Br)cc1,0,0.17739728,15816 -231499,CCOc1ccccc1C(=O)NCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.20002876,14237 -231505,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.12519784,19555 -231506,Cc1cccnc1NC(=O)c1ccc(Br)o1,0,0.18961772,14972 -231535,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1OC,0,0.10001652,21260 -231548,Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1,0,0.09867093,21355 -231549,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3C)C(=O)C2C)cc1,0,0.16622826,16629 -231552,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.2610968,10764 -231555,COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.030435601,23512 -231556,NC(=O)NC(=O)C(OC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.14196521,18344 -231561,COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1OCC(C)C,0,0.15334544,17539 -231564,CCOc1ccc(OCCC(=O)OCC(=O)NC2CC2)cc1,0,0.058116596,23170 -231571,Cc1cc(C(=O)NC2CCCCC2)c(C)o1,0,0.21935616,13070 -231575,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.18712758,15133 -231605,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1,0,0.12729444,19399 -231612,COc1cccc(NC(=O)CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.13765663,18630 -231615,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.16665977,16586 -231633,CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.25957146,10844 -231653,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07106323,22758 -231656,Cc1ccc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.07273074,22682 -231660,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1,0,0.16028753,17061 -231661,COc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1=O,0,0.39183298,5898 -231663,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O,0,0.34875715,7198 -231668,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)cc2C1=O,0,0.17813712,15774 -231683,CCOc1ccc2oc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)c(C)c2c1,0,0.46987405,4150 -231685,CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.15160672,17646 -231693,CCCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OC,0,0.093184225,21688 -231694,Cc1ccc(C)c(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.27176693,10225 -231704,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Cl)cn1,0,0.19663844,14468 -231714,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22759151,12596 -231716,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1,0,0.0980656,21391 -231732,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.14315446,18259 -231741,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.19542049,14563 -231751,CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)C2=COCCO2)cc1,0,0.64196855,1617 -231775,Cc1ccccc1C(=O)NCC(=O)OC1CCCCC1=O,0,0.09927709,21310 -231791,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.19063273,14894 -231816,Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.110743925,20574 -231820,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.19112112,14861 -231829,COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)c2ccncc2)cc1,0,0.4970895,3631 -231836,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC(C)C(=O)N3CCOCC3)cc2)cc1,0,0.055594046,23222 -231840,COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1OC,0,0.2207501,12983 -231844,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1C,1,0.35709327,6943 -231858,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1,0,0.23891132,11957 -231872,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.10530943,20927 -231906,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0,0.19549625,14557 -231910,Nc1ncc2[nH]cnc2n1,0,0.21531339,13282 -231911,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.17323497,16111 -231935,OC1COC(O)C(O)C1O,0,0.32549205,7984 -231948,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.27589434,10001 -231956,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.39215428,5888 -231969,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,0,0.6011387,2122 -231971,COc1cc(NC(C)CCCN)c2ncccc2c1,0,0.28857285,9439 -231986,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.24212873,11769 -231989,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.26218268,10703 -232015,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,0,0.8616208,155 -232020,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.27799457,9904 -232065,COc1ccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.145888,18065 -232071,C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2,0,0.07656766,22534 -232074,COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC,0,0.38960406,5958 -232078,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.058348093,23163 -232084,CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)CC1,0,0.42615557,5057 -232096,CC1CCCC(NC(=O)CCNC(=O)c2ccccc2Cl)C1C,0,0.06681317,22924 -232100,O=C(C1COc2ccccc2O1)N1CCN(c2ccccn2)CC1,0,0.21960534,13063 -232125,CC(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.0958266,21530 -232140,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccco1,0,0.046099376,23386 -232143,CCCCOc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1OC,0,0.10449152,20973 -232157,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)[nH]c1=O,0,0.0663504,22939 -232163,CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2685802,10365 -232202,CCc1cc(C(=O)NCC(C)(C)N2CCOCC2)sc1C,0,0.12507546,19564 -232205,CC(C)(CNC(=O)c1ccc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.2478671,11447 -232220,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c1,0,0.12237391,19762 -232229,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(F)c(F)c3)cs1)CS2,0,0.1584749,17191 -232236,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)cc1,0,0.14833522,17866 -232237,CCc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.099849164,21277 -232263,O=S(=O)(NCc1cccs1)c1ccccc1Cl,0,0.22157358,12940 -232269,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1cccnc1Cl,0,0.35520962,6992 -232281,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCC3)c2)cc1,0,0.25280318,11167 -232332,COc1ccccc1CNC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.1878619,15083 -232341,CCc1cccc(C)c1NC(=O)COC(=O)CC1CCCC1,0,0.060160093,23118 -232356,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.07963154,22376 -232363,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C,0,0.05722972,23187 -232365,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1,0,0.11260232,20453 -232370,COc1ccccc1C(=O)NC(=O)CSc1nc(C)cs1,0,0.10963382,20662 -232376,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1C(C)C,0,0.49492168,3667 -232380,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.11099704,20559 -232384,Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.20784207,13714 -232388,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(NC(C)=O)cc3)c2)cc1,0,0.2192603,13077 -232389,COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(C)C,0,0.09449449,21599 -232409,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)c1ccccc1,0,0.35557112,6983 -232424,CN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19902979,14319 -232436,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.0911396,21797 -232451,CCCn1nc(C(=O)NNC(=O)CSCC(=O)Nc2cc(C)on2)c2ccccc2c1=O,0,0.1435728,18228 -232471,COc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1OC,0,0.5286945,3138 -232477,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.23937999,11928 -232483,COc1ccccc1C(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.08368637,22185 -232529,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.15285943,17572 -232557,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(OC(F)F)cc1,0,0.113162264,20412 -232558,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCn3ccnc3)c2)cc1,0,0.09660829,21478 -232562,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCCO2,0,0.22586824,12698 -232564,Cc1cccc(C)c1NC(=O)CNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.062474113,23051 -232565,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccsc1,0,0.1625496,16873 -232574,COc1cc(NC(=O)c2ccccc2-n2cnnn2)cc(OC)c1,0,0.3136354,8440 -232590,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.1256021,19518 -232594,COc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.067827396,22892 -232600,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.102277845,21099 -232622,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1=O,0,0.018780468,23529 -232624,O=C(COc1ccc(-c2nnco2)cc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.2827386,9679 -232631,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1,0,0.17939559,15678 -232632,CNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.13255478,18973 -232635,CC1(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)CC1(Cl)Cl,0,0.13127014,19070 -232636,Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17244314,16182 -232649,CCOc1ccc(CCNC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OCC,0,0.078668475,22423 -232684,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CSC4(C)CCC(=O)N34)C2=O)cc1,0,0.1964246,14484 -232696,Cc1ccc(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.138946,18530 -232703,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.08492983,22105 -232705,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.100026414,21258 -232712,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])n1,0,0.07814105,22459 -232723,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1,0,0.20995955,13580 -232727,O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.07509319,22589 -232736,CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1,0,0.10959942,20665 -232747,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1cccs1,0,0.05056136,23321 -232762,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-n4cccc4)c3)CC2)cc1,0,0.15763776,17238 -232781,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11837335,20045 -232794,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2cccc(OC)c2OC)cc1,0,0.07669116,22525 -232801,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1,0,0.121321276,19848 -232823,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1N1CCCCC1,0,0.16370104,16780 -232842,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c(C)c1,0,0.21646304,13218 -232844,CCCN(C(=O)CSCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32592374,7966 -232847,Cc1ccc(C(=O)Nc2ncccc2O)o1,0,0.22857551,12544 -232848,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2O)cc1C,0,0.10175519,21133 -232853,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.24766424,11461 -232885,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.10973195,20650 -232897,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11657678,20172 -232902,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O,0,0.10024662,21241 -232932,COc1cc(C(=O)NNC(=O)c2ccccc2Br)ccc1OCC(=O)N1CCOCC1,0,0.0532962,23276 -232944,CN(C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14879534,17838 -232965,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OCC,0,0.08282434,22218 -232967,Cc1ccc(C)c(C(=O)CCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.13066708,19124 -232974,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1,0,0.14190006,18347 -232993,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.115464136,20251 -232996,CCCN(C(=O)COC(=O)COc1c(C)cccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.072489075,22701 -233002,Cc1ccnc(NC(=O)CNC(=O)c2cccs2)c1,0,0.11406028,20354 -233009,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.14231227,18321 -233020,CCOC(=O)Cc1csc(SC(C)C(=O)NC2CCCCC2C)n1,0,0.090006135,21852 -233038,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.15576199,17377 -233042,O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07270576,22683 -233045,C=CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.23093377,12418 -233056,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cs1,0,0.39914504,5714 -233084,O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.12630588,19472 -233092,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CC1CCCC1,0,0.06044761,23111 -233100,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Br)o1,0,0.27575004,10009 -233104,CCCCCc1nnc(NC(=O)C2=COCCO2)s1,0,0.15655774,17320 -233110,CCOc1ccc(CCNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.12661554,19447 -233111,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.09846145,21373 -233115,COc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.36186036,6769 -233135,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2734215,10139 -233137,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)o1,0,0.0806595,22318 -233138,CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15964523,17107 -233145,CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.09308707,21694 -233186,Cc1cccc(NC(=O)CSCC(=O)Nc2sccc2C#N)c1,0,0.26840967,10376 -233188,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.25107867,11263 -233192,COc1ccc(NC(=O)CSCC(=O)NCc2ccco2)cc1,0,0.11999214,19927 -233212,COc1ccccc1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.13563791,18763 -233216,Cc1ccc(C)c(OCC(=O)NNC(=O)CSC(=S)N2CCCC2)c1,0,0.1501721,17756 -233222,N=C(N=C(N)N)N1CCOCC1,0,0.07343161,22654 -233226,COC(=O)[C@@H]1CC[C@@](C)(c2ccc(OC)cc2)C1(C)C,0,0.24287464,11731 -233231,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@@H]12,0,0.47268707,4087 -233246,COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(OC)c1,0,0.48728606,3809 -233250,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.44524696,4655 -233271,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,0,0.52880377,3136 -233288,COc1ccc(N)c(C)c1,0,0.32591465,7967 -233299,CC1(C)O[C@H]2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,0,0.3506334,7140 -233315,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.15749618,17252 -233321,CCCn1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc2ccccc21,0,0.13293113,18947 -233329,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2cc1C,0,0.31732568,8286 -233338,COc1ccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)cc1,0,0.21889488,13089 -233358,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.072436966,22706 -233377,CCOc1ccc(OCCOC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.17199112,16229 -233380,COc1ccccc1C(=O)NCC(=O)NNC(=O)C1COc2ccccc2O1,0,0.18978137,14957 -233383,Cc1ccc(OCC(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)cc1,0,0.17302752,16135 -233387,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.07744599,22487 -233391,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1C,0,0.12187019,19799 -233397,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1,0,0.20885909,13661 -233398,NCC(=O)CCC(=O)O,0,0.15115705,17681 -233402,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC1,0,0.525143,3194 -233403,O=C(COC(=O)CCC(=O)c1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.078504406,22435 -233417,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.08658804,22034 -233419,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccc([N+](=O)[O-])cc3C1=O)CC2,0,0.24370469,11678 -233454,O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(C2CCCC2)C1,0,0.24730329,11486 -233467,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccccc1,0,0.17167367,16259 -233485,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24929905,11368 -233498,CC(Sc1ccccc1)C(=O)NCC1COc2ccccc2O1,0,0.22857283,12545 -233503,Cn1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.1428531,18283 -233509,COc1ccccc1C(=O)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-],0,0.10372041,21031 -233543,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(F)cc3)cs1)CS2,0,0.21097004,13525 -233545,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC,0,0.12762791,19368 -233562,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(C)c1,0,0.105452895,20916 -233564,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(C)s1,0,0.33178005,7762 -233569,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccccc1Cl,0,0.13096674,19098 -233584,COc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2C)cc1,0,0.14928816,17813 -233595,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccccc2OC)CC1,0,0.061722726,23078 -233615,CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC,0,0.23199585,12347 -233667,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC,0,0.08775885,21972 -233671,CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.28863037,9436 -233675,CCOC(=O)C1=C(COC(=O)COc2ccccc2C#N)NC(=O)NC1C,0,0.1309137,19103 -233692,CSc1ccccc1NC(=O)CN(C)C(=O)Cn1c(=O)oc2ccccc21,0,0.10253182,21086 -233703,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.15518583,17415 -233708,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc[nH]1,0,0.16689838,16570 -233736,CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.15604721,17353 -233745,COc1ccc(OC)c(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1,0,0.07037466,22792 -233749,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.13362947,18901 -233752,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(C4)C2)C3)NC(=O)NC1C,0,0.19179659,14809 -233761,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.24172242,11793 -233777,COCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08202295,22256 -233796,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)nc1,0,0.19563961,14549 -233801,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccc(F)cc3)ccc12,0,0.48195937,3924 -233813,COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1,0,0.1328488,18950 -233817,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.28965884,9393 -233834,Clc1cccc(N2CCNCC2)c1,0,0.30481243,8809 -233842,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CCOc1ccccc1,0,0.110769615,20572 -233847,CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09831516,21376 -233858,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.21385372,13346 -233894,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccs1,0,0.33074462,7796 -233904,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.20002371,14238 -233941,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1ccc([N+](=O)[O-])s1,0,0.71882796,947 -233956,Cc1csc(SCC(=O)Nc2nccs2)n1,0,0.19606832,14510 -233988,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.17687337,15859 -234002,O=C(COC(=O)c1ccc(O)cc1O)Nc1nnc(-c2ccccc2)o1,0,0.28036046,9792 -234003,COc1cccc(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.20226766,14104 -234004,CCCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14185673,18348 -234023,CCOc1ccc(CCNC(=O)CSC(=S)N2CCCC2)cc1OCC,0,0.14848879,17854 -234035,Cc1ccc2c(CC(=O)NNC(=O)c3ccncc3)coc2c1,0,0.10980464,20639 -234042,N#CCCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1ccc(F)cc1,0,0.18933876,14985 -234043,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(Oc2ccccc2)c1,0,0.3136898,8438 -234067,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.30395254,8839 -234080,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.16144836,16968 -234084,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccccc1Cl,0,0.15961316,17109 -234090,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.13896589,18527 -234093,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)C2=O)cc1,0,0.11350768,20392 -234101,CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O,0,0.23362067,12240 -234110,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.19978209,14252 -234117,Cc1ccc(CN2CC(C(=O)N3CCN(c4ccccc4O)CC3)CC2=O)cc1,0,0.16292995,16838 -234126,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N(C)C,0,0.14599285,18056 -234145,O=C(Nc1nnc(SCc2ccccc2)s1)C1=COCCO1,0,0.15528485,17410 -234168,CCOc1ccc(CCNC(=O)COC(=O)COc2cc(C)cc(C)c2)cc1OCC,0,0.12294604,19722 -234169,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O,0,0.075815655,22567 -234179,Cc1ccc(SCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.20893687,13656 -234180,CCCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.5456327,2872 -234189,Cc1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)s1,0,0.18515323,15277 -234194,COc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.1466807,17992 -234200,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)NC1CC1,0,0.15010262,17768 -234212,Cc1ccsc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.36326367,6721 -234215,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12,0,0.077923305,22468 -234217,CN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07565719,22575 -234225,CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1,0,0.120005235,19926 -234236,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.12904732,19255 -234245,COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc(Cl)s1,0,0.09245136,21727 -234250,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O,0,0.038146865,23478 -234264,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCN(C)CC2)sc1C,0,0.5242143,3207 -234265,Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.060418144,23112 -234267,COc1ccc2oc(C(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.19274297,14735 -234288,COCCN(C(=O)COC(=O)c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06974532,22816 -234312,COc1cccc(CC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.09878652,21347 -234330,Cc1cc(C)c(OCC(=O)OCC(=O)NCC2CCCCC2)c(C)c1,0,0.10132291,21166 -234332,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccco1,0,0.2622928,10697 -234339,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccco1,0,0.09274028,21715 -234347,CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.14168413,18360 -234369,CCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17538792,15959 -234377,Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3cc(C)c(C)cc3C)nc2n1,0,0.32658496,7942 -234404,CCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1,0,0.2147063,13307 -234408,CC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1nccs1,0,0.09862468,21359 -234430,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1c(F)cccc1Cl,0,0.113847576,20368 -234446,Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1[N+](=O)[O-],0,0.0906889,21818 -234450,CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)NC)c1C,0,0.44781107,4604 -234469,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1,0,0.15546542,17395 -234474,CCCCOc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)cc1,0,0.0885313,21930 -234476,CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O,0,0.095941514,21517 -234498,CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.09704117,21455 -234515,COc1cccc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.35497573,6998 -234528,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.10979007,20642 -234535,CCCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.0671031,22911 -234555,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)s1,0,0.34222353,7420 -234570,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)Cc1ccccc1,1,0.18627687,15203 -234572,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1c(Cl)cccc1Cl,0,0.1590461,17151 -234588,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.15349877,17531 -234610,O=C(COc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.16960898,16381 -234614,O=C(COC(=O)C1CC1)Nc1c(Cl)cccc1C(F)(F)F,0,0.10616592,20869 -234622,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.19837126,14351 -234640,CC(C)(C)C1CCC(C(=O)NNC(=O)c2ccncc2)CC1,0,0.04843967,23350 -234641,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)c1C,0,0.1682364,16477 -234643,O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1nnc(-c2ccccc2)o1,0,0.11590981,20215 -234645,CCOc1ccc(OCCC(=O)OCC(=O)NC(C)c2ccccc2)cc1,0,0.09168244,21765 -234658,COCCN(C(=O)CSc1nnc(C)n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.056380074,23208 -234669,O=C(COc1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.14650193,18002 -234686,O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22347596,12827 -234699,Cc1cc(Br)ccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.2947893,9172 -234700,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.46912202,4164 -234702,O=C(NCC1CCCO1)c1ccc(-c2ccccc2Cl)o1,0,0.17461753,16024 -234734,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.17973864,15657 -234737,CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.17403391,16059 -234766,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.14476438,18154 -234772,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cnc(C)cn1)c1ccccc1,0,0.38970906,5956 -234796,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCCC1,0,0.09866835,21356 -234801,COc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.1553562,17402 -234803,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.19719876,14422 -234806,O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.13732873,18654 -234809,Cc1ccccc1NC(=O)C(C)OC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08205453,22253 -234838,COc1ccccc1C(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.19869915,14340 -234851,O=C(COc1ccccc1)OCC(=O)N1CCCc2ccccc21,0,0.13124862,19074 -234865,Cc1cccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.066057675,22948 -234872,CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0665722,22935 -234890,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C)cc(C)n2)cc1,0,0.11733629,20115 -234910,COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.054920655,23237 -234911,CC(Sc1nnc(-c2ccco2)n1C)C(=O)N(C)C1CCCCC1,0,0.09208764,21744 -234920,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)Cc3c(F)cccc3Cl)oc(C)c12,0,0.17505595,15988 -234957,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12762876,19367 -234963,COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.24552266,11586 -234971,O=C(NNC(=O)c1ccccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.12281828,19734 -234997,COCCn1c(SC(C)C(=O)NC2CC2)nnc1-c1cccc(C)c1,0,0.080776796,22308 -235006,CC(Oc1ccc(-c2nnco2)cc1)C(=O)N1CCOCC1,0,0.047074765,23371 -235020,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.1219167,19794 -235027,Cc1cc(OCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1Cl,0,0.079577245,22380 -235037,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)n1,0,0.11727701,20119 -235044,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.09690397,21467 -235047,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.15758254,17243 -235049,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.30535752,8789 -235061,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.20418772,13981 -235089,Nc1ccc(N=Nc2ccccc2)c(N)n1,0,0.36105332,6803 -235099,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC1(C#N)CCCCC1,0,0.2315525,12380 -235100,NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.14029758,18444 -235129,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.12967485,19210 -235132,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0,0.4228875,5131 -235139,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)C(CCC(=O)O)n3cc(C(N)C(C)CC)nn3)CC2)n1,0,0.13899158,18526 -235150,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.13378465,18887 -235162,CC(CC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,0,0.05970042,23130 -235169,O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1,0,0.114232704,20339 -235179,CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.08704895,22011 -235212,O=C(COn1nnc2ccc(Cl)cc21)NC1CCS(=O)(=O)C1,0,0.07658946,22530 -235240,COCCc1ccc(OCC(O)CNC(C)C)cc1,0,0.13187335,19030 -235273,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.049512994,23341 -235277,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cccc(N(C)C)c1,0,0.09323132,21681 -235283,CN(C)CCC(c1ccccc1)c1ccccn1,0,0.24672806,11518 -235303,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)cc1,0,0.18654256,15178 -235311,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)no1,0,0.3834549,6136 -235312,Cc1ccc2c(c1)N(CC(=O)Nc1nccs1)C(=O)CO2,0,0.13782865,18617 -235338,COc1cccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1,0,0.12345139,19680 -235353,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1ccncc1,0,0.13582683,18753 -235356,CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19336261,14694 -235371,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,0,0.14492676,18136 -235372,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.24605802,11549 -235384,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,0,0.21739918,13161 -235410,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.13621302,18732 -235424,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.07862885,22430 -235442,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.088916704,21906 -235446,CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0,0.20968388,13600 -235448,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,0,0.69466835,1143 -235452,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,0,0.17179288,16251 -235453,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0,0.3479195,7221 -235454,COC1=CC(=O)OC(/C=C/c2ccccc2)C1,0,0.68941104,1189 -235462,COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC,0,0.15082628,17707 -235471,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1,0,0.41455975,5319 -235479,CC(C)CN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14862894,17843 -235489,CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.118972875,20001 -235520,O=C(COC(=O)CNC(=O)c1cccc(Br)c1)Nc1nnc(-c2ccccc2)o1,0,0.078911245,22413 -235535,COCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.060245663,23114 -235558,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.11974655,19947 -235563,CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.25425985,11082 -235572,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.31893978,8219 -235586,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,0,0.21758084,13148 -235613,Cc1cccc([N+](=O)[O-])c1C(=O)O,0,0.13265859,18960 -235621,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.40409172,5570 -235628,Cc1cc(N=Nc2ccccc2C)ccc1N,0,0.594287,2218 -235631,O=C(O)c1ccc(Cl)cc1,0,0.17741525,15815 -235632,O=C(O)c1ccccc1C(=O)O,0,0.11046605,20591 -235640,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.32713696,7920 -235644,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.2773932,9922 -235649,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,1,0.39061266,5934 -235659,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,1,0.08872714,21913 -235661,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.08752364,21990 -235662,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.072433054,22707 -235680,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1,0,0.36018136,6845 -235687,O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1,0,0.309572,8612 -235703,O=C(NCCc1nc(-c2ccc(F)cc2)no1)c1ccc(F)cc1,0,0.26071495,10786 -235719,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1,1,0.73138905,840 -235722,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCC(=O)O)nn1,0,0.0680755,22882 -235725,CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.03396174,23500 -235729,CC[C@H](C)Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.049823187,23335 -235734,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0,0.30137298,8930 -235739,O=[N+]([O-])CCO,0,0.35822684,6908 -235748,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.80384666,397 -235787,O=[N+]([O-])c1ccccc1CNCCO,0,0.21658598,13204 -235790,CCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1,0,0.608985,2002 -235803,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.3887736,5982 -235815,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.42261982,5140 -235817,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.39443916,5835 -235818,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.2886185,9437 -235848,Cc1ccc(CCN2C(Nc3ccccc3)=NC[C@@H]2C)cc1,0,0.331467,7769 -235860,CC(C)CCCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.2333659,12252 -235871,CN(C)C1=NCCN1CCc1ccc(F)cc1,0,0.14336503,18246 -235879,CN(C)C1=NCCN1CCc1ccccc1,0,0.1458463,18068 -235921,C[C@](N)(CCP(=O)(O)O)C(=O)O,0,0.16151775,16958 -235954,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.20885909,13662 -235982,CN(C)Cc1c[nH]c2ccccc12,0,0.2352815,12163 -235990,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,1,0.8287718,277 -236024,CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12,0,0.779842,527 -236075,COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl,0,0.25261447,11184 -236103,COc1ccc2cc(C(C)C(=O)O)ccc2c1,0,0.3223132,8096 -236114,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,0,0.42420942,5103 -236118,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1,0,0.60539323,2059 -236124,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.17465685,16020 -236151,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.55311215,2769 -236167,Cc1ccc(O)c(C)c1,0,0.26367533,10618 -236200,C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1,0,0.61069703,1973 -236218,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0,0.21362896,13359 -236220,CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2O,0,0.3052669,8793 -236221,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,0,0.22904724,12520 -236230,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.063753836,23009 -236236,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0,0.4404747,4745 -236241,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,0,0.5426533,2921 -236290,COc1cc2c(cc1OC)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,0,0.81039584,362 -236307,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1,0,0.14934026,17812 -236310,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.42045474,5188 -236324,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,1,0.7862878,488 -236330,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.5305794,3113 -236335,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.52908313,3130 -236346,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.3394438,7528 -236350,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.38283807,6154 -236351,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.28400165,9628 -236358,Cc1ccc2c(c1)NC(=O)[C@@]1(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N1C2=O,0,0.7694285,588 -236359,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(Cl)ccc3C(=O)N12,1,0.8618802,154 -236377,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.29951558,9008 -236384,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)n1,0,0.13254654,18974 -236394,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.13254654,18975 -236401,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1,0,0.10384339,21023 -236415,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1F)C2=O,0,0.06899822,22839 -236418,COc1cc(OC)cc(C(=O)NNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.1297023,19207 -236419,Nc1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl,0,0.18526968,15269 -236425,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc2n1,0,0.19519481,14575 -236430,O=C(CCNC(=O)c1ccccc1Cl)NCc1ccco1,0,0.10613778,20874 -236440,CCC1CCCCN1C(=S)NC(=O)c1cc(Br)ccc1Cl,0,0.26385316,10605 -236447,COC(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.19582109,14536 -236450,CCN(C(=O)COC(=O)c1cccnc1SC)C1CCCCC1,0,0.12427784,19620 -236455,CC1CCN(C(=O)COC(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1,0,0.064716324,22985 -236472,NS(=O)(=O)c1ccc(CCNC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)cc1,0,0.11827604,20053 -236478,COc1cc(C(=O)NCC2CCCO2)cc(Br)c1OCc1ccccc1,0,0.35871542,6889 -236480,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCc2ccccc2C1,0,0.08309285,22206 -236481,CCN(C(=O)COc1cc(OC)ccc1C(C)=O)C1CCS(=O)(=O)C1,0,0.10204169,21116 -236482,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.109858766,20633 -236486,COCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.25762537,10932 -236501,CC1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1,0,0.11727459,20120 -236503,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Br)c1,0,0.08053433,22327 -236543,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1,0,0.18111856,15544 -236577,N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.12077697,19882 -236622,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2c(C)noc2C)c1,0,0.65907085,1464 -236634,Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.15959163,17111 -236643,O=C(COc1ccccc1)Nc1nc(-c2cccnc2)cs1,0,0.19093521,14876 -236648,Cc1cc(OCC(=O)OCC(=O)c2ccc[nH]2)ccc1Cl,0,0.17184629,16243 -236674,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.28410465,9623 -236678,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CC1,0,0.05528462,23226 -236682,Cc1nc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.09225997,21733 -236690,CCOc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.108040184,20763 -236704,COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.3639517,6699 -236715,O=C(COC(=O)c1ccc(F)cc1F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.079002306,22409 -236717,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14557903,18084 -236737,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(F)cc1F,0,0.105258964,20930 -236740,O=C(COC(=O)c1ccc(F)cc1Cl)NC(=O)NC1CCCC1,0,0.09441551,21604 -236749,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.25595543,11009 -236751,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CC1,0,0.11556668,20240 -236758,COc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC,0,0.18016429,15619 -236766,COCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.13633208,18726 -236770,CCc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1,0,0.13153678,19055 -236777,CN(C)C(CNC(=O)c1cccs1)c1ccco1,0,0.22441967,12775 -236789,O=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.048276488,23356 -236791,O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.3457798,7293 -236812,O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16484123,16713 -236817,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl,0,0.17713037,15837 -236839,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.17376308,16076 -236848,Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c(C)c1,0,0.16052963,17044 -236853,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1,0,0.067224644,22907 -236854,O=C(COC(=O)c1ccc(O)cc1O)NC1CC1,0,0.109933585,20624 -236856,Cc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.0899095,21859 -236868,NC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.08620918,22045 -236869,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1,0,0.0628249,23042 -236880,Cc1ccc(C(=O)N[C@H](C(=O)NC2CCCCCCC2)C(C)C)cc1,0,0.16130987,16978 -236881,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Br,0,0.1920691,14789 -236882,CCCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.04694119,23375 -236902,CC1(c2ccccc2Br)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.11644833,20184 -236911,N#Cc1ccc(OCC(=O)N2CCCC2=O)cc1,0,0.03398213,23499 -236923,CC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14508761,18125 -236933,O=C(Cn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.0845116,22137 -236940,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.16570203,16661 -236949,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCCCC2)CC1,0,0.10417173,20992 -236961,Cc1cc(C(=O)COc2ccc(Br)cc2F)c(C)n1C1CC1,0,0.3863958,6054 -236966,CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2C)CC1,0,0.53873616,2976 -236970,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccccc1,0,0.362782,6736 -236988,CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCC,0,0.12318749,19704 -237014,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O,0,0.06337758,23028 -237017,O=S(=O)(NCC(c1ccco1)N1CCCCC1)c1ccccc1C(F)(F)F,0,0.29472408,9176 -237019,O=C(NNC(=O)c1ccc(Br)s1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.19007722,14938 -237028,Cc1ccc(S(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.2151611,13288 -237036,CCOc1ccc(Br)cc1S(=O)(=O)NC1CCCC1,0,0.2224111,12897 -237056,N#Cc1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.12498021,19574 -237062,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccccc3F)C2)NC(=O)NC1C,0,0.13303548,18940 -237065,C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.21696275,13187 -237077,N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.16541952,16679 -237100,COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.22083502,12979 -237103,O=C(COc1ccccc1Br)NC(=O)NC1CCCC1,0,0.15883355,17171 -237105,O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.13550374,18771 -237107,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)NC1CCCC1,0,0.08151924,22278 -237113,COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.13026828,19166 -237152,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.081140116,22295 -237162,O=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1,1,0.09047541,21827 -237167,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc2c(c1)OCCO2,0,0.10710121,20819 -237209,COCc1c(C(=O)N2CCN(CCOc3ccccc3)CC2)oc2ccccc12,0,0.36388472,6702 -237213,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O,1,0.077577226,22485 -237218,Cc1ccc(C(=O)NCC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.10259532,21080 -237228,O=C(CSc1nnc(NC2CC2)s1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.077359915,22491 -237260,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCOc1ccccc1)C2=O,0,0.09022144,21840 -237265,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.07108245,22757 -237272,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16900948,16426 -237273,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1c(C)nn(Cc2ccccc2)c1C,0,0.28789845,9472 -237289,COc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1,0,0.7533989,700 -237292,Cc1cc(C)c(NC(=O)CN(C)C(C)C(=O)N2CCc3ccccc32)c(C)c1,0,0.18088824,15558 -237294,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)ccc1OCC(C)C,0,0.105583146,20910 -237298,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.05026568,23326 -237309,O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.5464218,2860 -237310,CC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCCC3)cc2)c1,0,0.23002629,12473 -237321,O=C(CCS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.27995712,9807 -237324,Cc1cc(NC(=O)c2ccco2)sc1C,0,0.31163138,8513 -237330,COc1cccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)c1,1,0.76487505,630 -237343,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.27356142,10125 -237359,COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.37985376,6233 -237369,CC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.13220727,19003 -237391,CCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21,0,0.15897444,17160 -237392,COc1ccc2nc(SC(C)C(=O)NC3CCCC3)[nH]c2c1,0,0.22881882,12531 -237398,CC(c1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.24196215,11782 -237401,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCC1,0,0.10050271,21222 -237413,CCCCn1c(N)c(N(CC)C(=O)C2CCC2)c(=O)[nH]c1=O,0,0.07426223,22619 -237416,O=C1CCC(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)=NN1,0,0.36985862,6528 -237418,NC(=O)C1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.04192592,23445 -237427,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC3CCCCC32)cc1,0,0.22366823,12814 -237441,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.1517922,17629 -237483,CN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.12717834,19410 -237508,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.086947255,22014 -237557,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.23266128,12298 -237559,Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)n1C1CC1,0,0.12449233,19601 -237574,Cc1ccc(NC(=O)Cc2nc(COC(=O)C(C)NS(=O)(=O)c3ccc(C)cc3)cs2)cc1,0,0.14485274,18145 -237583,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2cccc(Cl)c2)C1=O,0,0.08916042,21894 -237607,COc1cc(C)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1OC,0,0.19199568,14794 -237617,CCN(c1ccccc1)S(=O)(=O)c1c(C)noc1C,0,0.33937353,7530 -237636,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(Cl)c1,0,0.14462437,18162 -237643,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.11606767,20210 -237650,CSc1ccccc1NC(=O)C(C)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.09108017,21803 -237661,COc1ccc(CNC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.14692174,17973 -237662,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1,0,0.16200382,16912 -237666,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2o1,0,0.37469116,6397 -237667,CC(=O)NC(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.05676263,23201 -237668,COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCCCC2)cc1,0,0.45772335,4415 -237671,CC(Oc1ccccc1)C(=O)NC1CCSc2ccccc21,0,0.25936282,10853 -237703,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)C3CCCO3)c2)cc1,0,0.23511663,12171 -237704,Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCCC2)cc1,0,0.1898996,14951 -237710,COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10879426,20715 -237733,Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12,0,0.46847004,4180 -237735,Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1C,0,0.191731,14816 -237744,CC(Sc1nncn1C)C(=O)Nc1ccc2ccccc2c1,0,0.1637256,16778 -237745,CCCN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.07209151,22716 -237755,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(F)c(F)c1,0,0.07922184,22399 -237758,Cc1nnc(SCC(=O)N(C)C2CCCCC2)n1C,0,0.06322891,23032 -237771,COc1ccc(N2C(=NC(=O)c3ccc(Br)cc3)SC3CS(=O)(=O)CC32)cc1,0,0.30322835,8871 -237776,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cs1,0,0.03606191,23489 -237778,Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCC3)CC2)c1C,0,0.09201798,21749 -237782,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ncccc3C)c2)cc1,0,0.5436039,2904 -237824,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)cc1,0,0.13762736,18632 -237826,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.28138265,9742 -237840,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.050591595,23320 -237854,O=C(CNc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22033457,13006 -237859,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.17884643,15720 -237861,COc1ccc(CNC(=O)CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.2055043,13887 -237873,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCCc1ccccc1)C2=O,0,0.090826206,21813 -237896,CCCn1c(N)c(N(CCOC)C(=O)CSc2ccccc2)c(=O)[nH]c1=O,0,0.056900248,23199 -237900,COCc1ccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.11444925,20322 -237909,COc1ccc2ccc(OCC(=O)Nc3cc(C)on3)cc2c1,0,0.47077274,4132 -237915,Cc1ccccc1OCC(=O)NNC(=O)c1ccoc1C,0,0.1421775,18328 -237916,Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.051208798,23308 -237921,CC(C)CCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17579192,15933 -237936,Oc1ccc(Cl)cc1CNCc1ccc(F)cc1,0,0.5324169,3082 -237957,Cc1ccc(C(=O)NCc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.06780491,22894 -237974,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.34046558,7483 -238021,C=CCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.5129745,3362 -238049,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.4014298,5655 -238067,CCOc1ccc2oc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c(C)c2c1,0,0.3860693,6064 -238073,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.46467146,4263 -238078,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC,0,0.19472739,14609 -238086,COc1ccc(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.058461677,23160 -238112,COc1ccc(C(=O)N[C@H](C(=O)OCCCOC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)cc1,0,0.13753882,18638 -238135,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21396472,13336 -238139,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccc(CC)cc2)C1,0,0.094942264,21575 -238140,CN(CC(=O)Nc1ccccc1Br)C(=O)c1sccc1-c1ccccc1,0,0.427825,5017 -238145,COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1OC,0,0.104274124,20985 -238153,NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1,0,0.046997454,23374 -238156,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1,0,0.118471116,20037 -238167,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.17300846,16140 -238173,CCCC(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09322517,21683 -238175,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccco2)cc1OCC,0,0.10169915,21135 -238182,Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccccc2F)c2ccccc2)cc1,0,0.27358404,10122 -238187,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(C)c3ccc(F)cc3)CC2)cc1C,0,0.06913064,22833 -238212,CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09296378,21703 -238217,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)CC1,0,0.15164702,17642 -238220,O=C(/C=C/c1ccccc1Cl)NNC(=O)c1ccncc1,0,0.24100558,11838 -238225,O=C(O)CCN(CC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.20465626,13945 -238231,O=C(C[n+]1cccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1,0,0.35306865,7058 -238238,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.18097176,15554 -238254,CCN(C(=O)COC(=O)CCCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11103298,20556 -238262,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.14790992,17900 -238279,CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1,0,0.07837946,22444 -238285,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C(C)=O)CC1,0,0.060889296,23098 -238302,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.1894984,14978 -238319,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1,0,0.20936303,13624 -238327,COc1ccc(C(=O)Nc2ccncc2)cc1S(=O)(=O)N1CCOCC1,0,0.10016958,21244 -238335,CCC(=O)c1ccc(OCC(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1,0,0.15843652,17192 -238350,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCc1c[nH]c2ccccc12,0,0.19923432,14299 -238358,Cc1ccccc1SCC(=O)NNC(=O)c1ccncc1,0,0.09306625,21697 -238362,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cn1,0,0.12158531,19823 -238364,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2cccs2)cc1,0,0.16990724,16364 -238390,CCCn1c(N)c(N(CCOC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.07353255,22649 -238395,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1=O,0,0.088529386,21931 -238409,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2C1=O,0,0.19354463,14682 -238421,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.09760298,21423 -238444,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1,0,0.26219437,10700 -238448,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC(=O)c1ccccc1,0,0.14657927,17996 -238474,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(Cl)nc2ccccc12,0,0.4413166,4729 -238504,CCC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccc(F)cc2)C1=O,0,0.08141986,22282 -238515,Nc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.09528659,21561 -238539,COc1ccc(C(CNC(=O)C2COc3ccccc3O2)N2CCCC2)cc1,0,0.3580271,6920 -238548,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.23442899,12205 -238574,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.17537025,15962 -238575,Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2ccccc12,0,0.3007684,8956 -238576,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2)c1,0,0.3270547,7922 -238594,COCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12001632,19925 -238604,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1F,0,0.13806145,18600 -238613,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.10400067,21008 -238638,COc1cccc(NC(=O)CN(C)C(=O)C2=COCCO2)c1,0,0.09124665,21789 -238658,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccnc3Cl)CC2)c(C)c1,0,0.114586495,20304 -238678,CCOC(=O)C1=C(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.18889669,15020 -238679,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccccc1F,0,0.06636204,22938 -238688,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1,0,0.19111058,14865 -238701,COc1ccc(N(CCC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.23958287,11917 -238704,COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c(OC)c1OC,0,0.47197196,4097 -238706,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1,0,0.28754455,9487 -238751,Cc1ccccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.1904151,14911 -238755,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccc(F)cc1,0,0.27990898,9811 -238779,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccco3)c2)CC1,0,0.21229716,13439 -238783,CC(C)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.24605311,11550 -238791,Cc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.20192957,14125 -238826,CCOC(=O)C1CCCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)C1,0,0.10099429,21186 -238842,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.0712966,22748 -238856,COCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06897266,22841 -238871,CCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11691123,20144 -238875,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1,0,0.120364495,19905 -238881,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12,0,0.075016186,22591 -238892,CCOc1ccc(CCNC(=O)c2cccc(-n3cnnn3)c2)cc1OCC,0,0.29588312,9138 -238902,Cc1c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12,0,0.13818644,18590 -238908,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1,0,0.4028724,5608 -238918,Cc1noc(C)c1C(=O)N1CCN(c2ccccc2O)CC1,0,0.24609509,11548 -238922,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.5364652,3004 -238939,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OCC,0,0.07776783,22477 -238954,COc1cc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc(OC)c1OC,0,0.20560777,13878 -238959,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24115191,11825 -238971,C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O,0,0.12981647,19196 -238983,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(C)cc1,0,0.40193155,5639 -238984,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.16220091,16898 -239010,COc1ccc(CC(=O)OCC(=O)NCC2CCCO2)cc1OC,0,0.037598267,23483 -239030,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.033253293,23502 -239039,Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1[N+](=O)[O-],0,0.29270744,9271 -239050,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1(C#N)CCCCC1,0,0.16175085,16934 -239055,CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,0,0.10168504,21137 -239075,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1,0,0.36087418,6817 -239076,COc1ccccc1OCCNC(=O)CCNC(=O)c1ccccc1OC,0,0.08166978,22273 -239082,Cc1noc(C)c1COc1ccccc1C(=O)NCCOc1ccccc1,0,0.38153276,6190 -239089,CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.23882958,11965 -239111,COc1cccc(CC(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1,0,0.056563057,23204 -239117,Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1,0,0.24964078,11344 -239124,CCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.096540846,21484 -239136,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)c(C)c1,0,0.06347102,23022 -239137,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.17227902,16203 -239146,CC(OC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1C,0,0.24783994,11448 -239153,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2O)CC1,0,0.08900895,21901 -239155,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1,0,0.18340042,15390 -239160,Cc1cccc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.38985208,5952 -239183,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OCC(=O)N1CCOCC1,0,0.0765691,22533 -239189,O=C(NCC1CCCO1)c1cc2c(s1)CCCC2,0,0.23920147,11938 -239190,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCCC(C(F)(F)F)C2)C1=O,0,0.08075106,22309 -239192,Cc1ccc(SCC(=O)OC(C)C(=O)NC2CCCCC2C)c(C)c1,0,0.19350348,14684 -239197,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.19138654,14839 -239225,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.43576914,4852 -239254,Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccco1,0,0.28108075,9759 -239256,CSCCC(NC(=O)c1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,0,0.06847444,22867 -239283,COc1ccc(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.19866787,14341 -239296,Cc1c(C(=O)NCC(C)(C)N2CCOCC2)oc2ccccc12,0,0.15421963,17482 -239318,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)N2CCOCC2)cc1,0,0.102114715,21111 -239321,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.22866878,12539 -239325,CCOC(=O)C1CCCN(C(=O)C2COc3ccccc3O2)C1,0,0.12703535,19421 -239328,CSc1ccccc1NC(=O)CN(C)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.46895316,4167 -239338,Cc1cccc(OCC(=O)NNC(=O)c2ccc3nc[nH]c3c2)c1,0,0.12866357,19283 -239341,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C)C1,0,0.042770058,23430 -239349,CC(Oc1ccccc1F)C(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.08705653,22009 -239366,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(C)o2)NC(=O)NC1C,0,0.29938775,9012 -239376,COc1cccc(NC(=O)CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1,0,0.09319823,21686 -239387,CCN(C(=O)COC(=O)CCOc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06588796,22953 -239406,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)C1COc2ccccc2O1,0,0.13103239,19092 -239415,Cc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1O,0,0.05775883,23176 -239432,CCN(C(=O)COC(=O)c1cc(Cl)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10245146,21088 -239439,Cc1cccc(C(=O)NCC(=O)N2CCC2)c1,0,0.07965833,22375 -239442,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1OCC,0,0.10417781,20991 -239448,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C,0,0.10724181,20810 -239463,Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,1,0.23225828,12325 -239466,CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(C)Cc1ccccc1,0,0.28317183,9659 -239502,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.08017726,22348 -239514,CC(C)Oc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.116269276,20195 -239556,O=C(COC(=O)C1CC1)Nc1ccc(Cl)cc1Cl,0,0.08602523,22049 -239560,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1,0,0.2321356,12339 -239583,CC(=O)c1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2)cc1,0,0.16615592,16633 -239591,CC(OC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)N1CCCC1,0,0.13576347,18756 -239599,CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)NC1CC,0,0.15917194,17145 -239614,CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.14177887,18354 -239621,CC(OC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2,0,0.15135354,17664 -239635,CCCCN(C(=O)C1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09025539,21838 -239661,O=C(CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1F,0,0.2461869,11542 -239674,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.10604725,20884 -239688,CSc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.055657934,23219 -239692,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.11960233,19957 -239696,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCCCC2)cc1,0,0.23957682,11918 -239740,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc2c(c1)OCO2,0,0.14526746,18110 -239772,COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.16468342,16724 -239781,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC,0,0.12723647,19405 -239783,N#Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.08539015,22085 -239791,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)N1C(C)CCCC1C,0,0.16665839,16587 -239793,Cn1c(N)c(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.06977423,22815 -239797,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C,0,0.1235578,19667 -239804,O=C1CCCN1C(=O)CSc1ccc2ccccc2n1,0,0.0818042,22264 -239812,Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17131111,16280 -239814,COC(=O)c1cc(C(=O)OCC(=O)NCc2cccs2)cc([N+](=O)[O-])c1,0,0.17878905,15724 -239827,Cc1nc(NC(=O)COC(=O)c2cccs2)c(Cl)cc1Cl,0,0.22596088,12687 -239828,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccc(C=O)cc1,0,0.20526329,13905 -239837,COc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.12561321,19517 -239844,Cc1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.09188598,21755 -239861,CC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.048288144,23355 -239865,Cc1c(C(=O)NCc2ccco2)oc2c(Cl)cccc12,0,0.3937524,5847 -239870,Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)[nH]c1=O,0,0.2340501,12221 -239875,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CC1C,0,0.095091715,21568 -239881,COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14642793,18014 -239885,Cc1ccc(Cl)cc1NC(=O)CON=C(N)c1ccccc1,0,0.24480575,11621 -239886,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.27445182,10080 -239898,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCC2)ccc1OCC#N,0,0.11299787,20418 -239935,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O,0,0.087559745,21987 -239957,Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2ccco2)c1Cl,0,0.19267467,14744 -239972,CC(C)Sc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.054154016,23258 -239976,COc1ccc(OC)c(C(=O)COC(=O)COc2ccccc2F)c1,0,0.16142336,16971 -239977,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.18260495,15445 -239987,COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.118402995,20042 -240007,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)c1C,0,0.13513805,18795 -240030,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCNC1=O,0,0.14340807,18241 -240051,Cc1ccc(C)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.12007403,19921 -240056,O=C(COC(=O)c1ccccc1Cl)NC1CCCCCCC1,0,0.12294214,19723 -240065,COc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17181769,16247 -240072,Cc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.45218107,4521 -240093,CCCCN(C(=O)c1ccc2ccccc2c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1364853,18714 -240101,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.11050483,20588 -240114,Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.4238424,5110 -240116,CN(C(=O)CSc1ncnc2sccc12)C1CCS(=O)(=O)C1,0,0.08685925,22019 -240121,O=C(OCC(=O)N1CCCCC1)c1n[nH]c(=O)c2ccccc12,0,0.100137345,21249 -240136,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.4472697,4618 -240148,O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NCCc1cccs1,0,0.087395996,21994 -240151,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.124131,19626 -240156,COc1ccccc1NC(=O)COC(=O)c1cn(C)c2ccccc12,0,0.21091107,13531 -240167,COc1ccc(C(CNC(=O)COc2cccc(C)c2)N2CCCC2)cc1,0,0.25769824,10928 -240209,CN(C)C(CNC(=O)CCNC(=O)c1ccccc1Cl)c1ccco1,0,0.10880669,20714 -240210,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1,0,0.22625196,12672 -240221,O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccccc1,0,0.108687416,20722 -240224,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccccc1,0,0.27145055,10237 -240255,CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)cc1,0,0.1416831,18361 -240261,CC(=O)NCCc1ccc(-c2csc(NC(=O)C3CC(=O)N(C4CCCC4)C3)n2)cc1,0,0.21168604,13483 -240266,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1,0,0.1769569,15851 -240280,COc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCCCC1C,0,0.18551935,15251 -240300,Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)c1C,0,0.27695462,9944 -240310,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)CC(=O)Nc1c(C)cccc1C,0,0.16155162,16954 -240312,Cc1nc(SCC(=O)NC2CCCCC2C)c(C#N)c(C)c1C,0,0.4418578,4719 -240317,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.2106477,13544 -240331,O=C(Cn1c(NCCO)nc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.45488244,4463 -240343,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.12174559,19815 -240353,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)CC2,0,0.237026,12061 -240384,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(Cl)s1,0,0.20016249,14224 -240410,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1,0,0.20046736,14204 -240416,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1CN1CCOCC1,0,0.2514731,11243 -240441,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1,0,0.34992197,7158 -240442,CC(=O)Nc1ccc(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1,0,0.052829314,23283 -240447,CC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2,0,0.17105123,16297 -240452,Cc1cccc(C)c1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.1630039,16832 -240454,Cc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.11935544,19974 -240468,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,0,0.40278113,5612 -240476,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCC(=O)Nc1ccc(F)cc1,0,0.18895613,15014 -240477,CCN(CC)C(=O)c1cccc(NC(=O)C2=COCCO2)c1,0,0.11990669,19933 -240510,Cn1c(=O)[nH]c2nc[nH]c2c1=O,0,0.13393275,18875 -240536,Cc1nnc(SCC(=O)Nc2sccc2C(N)=O)s1,0,0.1156126,20235 -240538,CCCc1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.11122572,20546 -240540,CC(CNC(=O)COc1ccc2c(c1)OCO2)c1ccccc1,0,0.10521554,20933 -240547,Cc1nnc(SC(C)C(=O)NC2CCCCC2)s1,0,0.06210376,23062 -240554,COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C,0,0.18189561,15491 -240607,CN(Cc1cccc(F)c1)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.05453768,23247 -240611,COc1cc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(OC)cc1Cl,0,0.1424471,18313 -240613,CC(c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccc(F)cc1)N(C)C,0,0.1314722,19062 -240615,Cc1ccc(C(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.1145786,20305 -240628,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12663123,19446 -240630,O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCNC1=O,0,0.15392211,17503 -240643,O=C(CN1CCSC1=O)Nc1ccc(N2CCOCC2)cc1,0,0.1003686,21232 -240658,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.10587855,20893 -240666,NC(=O)N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1,0,0.3691102,6544 -240679,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1OC,0,0.1828439,15419 -240696,C=CCn1c(C)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.20712958,13763 -240705,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Br)o1,0,0.07429205,22617 -240708,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,0,0.59660494,2183 -240713,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccc2F)CC1,0,0.21992564,13035 -240724,COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc21,0,0.16597834,16643 -240742,COc1cccc(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1,0,0.28200755,9716 -240761,CCOc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c(=O)c3ccccc23)cc1OCC,0,0.20842232,13682 -240764,Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.2174755,13156 -240767,CSCCC1NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.07977224,22368 -240770,Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1,0,0.12934421,19228 -240772,Cc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1,0,0.107721195,20781 -240779,O=C(CCCn1c(=O)oc2ccccc21)Nc1ccccc1,0,0.16807272,16491 -240783,CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccco1,0,0.30935076,8625 -240784,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1,0,0.30126265,8934 -240796,CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.24359322,11687 -240823,Cc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)s1,0,0.33155242,7767 -240824,COc1cc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)ccc1NC(C)=O,0,0.116993226,20140 -240827,CC(C)c1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,0,0.17788112,15786 -240828,NC(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1,0,0.16203466,16908 -240846,CC(C)(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.26060823,10793 -240879,COC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09593279,21518 -240882,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCC1,0,0.09572582,21540 -240907,COC(=O)c1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCC(C)C3C)C2)c1,0,0.21931317,13073 -240913,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.16013804,17071 -240923,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1,0,0.19683425,14453 -240924,CCn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O,0,0.27936554,9832 -240926,CC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c(F)c1,0,0.58380574,2375 -240929,CN(C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)C1CCS(=O)(=O)C1,0,0.16254482,16874 -240940,CC(=O)c1cccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.0657075,22959 -240966,Cc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.30870613,8651 -240969,COc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1F,0,0.22656918,12651 -241034,O=S(=O)(c1ccc(OCc2ccc(Br)cc2)cc1)N1CCOCC1,0,0.3715279,6477 -241042,COc1ccc(CN(C)CC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,0,0.095339395,21558 -241049,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1,0,0.16199552,16914 -241052,CC(C)N(CC(N)=O)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.087079406,22008 -241071,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(=O)n(C)n2)c1,0,0.1381812,18592 -241075,COc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.11895982,20002 -241080,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1Cl,0,0.13932101,18502 -241089,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1c(F)cccc1F)C2=O,0,0.082475625,22236 -241110,Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.259493,10846 -241122,Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1O,0,0.08474428,22117 -241136,O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCCCC1,0,0.13927916,18507 -241158,Cc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.101009265,21183 -241173,CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccc(F)cc2)C1,0,0.0584309,23162 -241174,COc1ccc(CN(C)CC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.12325565,19697 -241175,CC1CCC(NC(=O)COC(=O)c2cccnc2Cl)CC1,0,0.08489046,22107 -241179,N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1,0,0.058852445,23150 -241184,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(C(=O)c3cccs3)CC1)C2=O,0,0.05898299,23144 -241195,COc1ccccc1CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.069942914,22807 -241198,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.14671136,17985 -241214,O=C(COC(=O)CCC1CCCC1)Nc1ccc(F)cc1Cl,0,0.09256192,21721 -241224,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.101614475,21141 -241226,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccn2)cc1,0,0.08179289,22265 -241230,CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1,0,0.07495125,22592 -241233,O=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1,0,0.09200296,21751 -241247,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccccc1Cl,0,0.12660755,19450 -241255,N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F,0,0.33287373,7730 -241262,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1,0,0.11619109,20203 -241269,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.26900235,10350 -241276,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.20493485,13925 -241282,Cc1ccc(N(CCC#N)C(=O)CSc2nnc3ccccn23)cc1,0,0.1317822,19035 -241287,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.22171624,12932 -241293,CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O,0,0.20093237,14180 -241297,Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)s1,0,0.49996537,3584 -241317,COc1cccc(Nc2nc(Nc3ccc(Cl)c(C(=O)O)c3)nc(C)c2[N+](=O)[O-])c1,0,0.6899084,1183 -241326,CC(=O)c1ccc(N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1,0,0.17651142,15889 -241331,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccc(OC(F)F)c(Cl)c1,0,0.2073321,13747 -241339,Cc1cc(C)c(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c(C)c1,0,0.31021318,8580 -241354,Cn1nc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc2c1=O,0,0.20083408,14184 -241360,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cc3ccccc3o1)C2=O,0,0.08226003,22245 -241363,CCc1cccc(C)c1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.07175618,22731 -241364,O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1,0,0.14555599,18086 -241369,COc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.19272293,14739 -241377,N#CC1(NC(=O)CSc2nncn2-c2ccccc2F)CCCC1,0,0.15505102,17425 -241394,CCN(C(=O)CSc1nnc(SC(C)C)s1)C1CCS(=O)(=O)C1,0,0.046362232,23381 -241436,O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.35571676,6980 -241437,COc1ccccc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.11388922,20366 -241442,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.42804068,5013 -241482,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.19483885,14597 -241488,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,1,0.8624616,152 -241491,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1,0,0.76933414,589 -241492,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCC(C)CC2)cc1,0,0.11628694,20192 -241507,O=[N+]([O-])c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1O,0,0.5663436,2595 -241509,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)C3SC2)s1,0,0.18247825,15457 -241514,Brc1ccccc1-c1nc2c3ccccc3ncn2n1,0,0.63728094,1664 -241544,O=C(CSc1nnnn1C1CC1)N1CCN(c2ccc(O)cc2)CC1,0,0.08972261,21864 -241572,O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F,0,0.276314,9981 -241590,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)s1,0,0.18166445,15506 -241610,CC(NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.042097986,23443 -241614,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.1516286,17643 -241623,COc1cccc(C(=O)NOCc2ccccc2)c1OC,0,0.2960947,9129 -241641,COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCCC3)c1)CC2,0,0.20094754,14178 -241655,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20636168,13823 -241664,COc1ccc(OC)c(C(C)NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c1,0,0.19245453,14760 -241668,COc1cccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1OC,0,0.24975006,11336 -241672,O=C(C[n+]1ccccc1)N/N=C/c1ccc(Br)cc1,0,0.3425756,7409 -241710,O=C(NCCOC(=O)c1ccccc1)c1ccccc1,0,0.22617483,12677 -241714,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.061987467,23070 -241734,CC1CCCN(S(=O)(=O)c2ccc(C(=O)NC(C)c3ccccc3)cc2)C1,0,0.16831999,16469 -241740,O=C(COC(=O)c1ccco1)NCC1CCCCC1,0,0.09165403,21767 -241752,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,0,0.28234014,9698 -241777,O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.1195559,19962 -241783,CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.16637947,16616 -241785,CCOC(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.12449161,19602 -241795,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccco2)n1C,0,0.085473605,22081 -241805,Cc1ccnc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn12,0,0.12465408,19591 -241837,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1,0,0.09086595,21808 -241859,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cccc(Cl)c1,0,0.3517881,7105 -241866,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1,0,0.5356445,3023 -241868,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O,0,0.24463648,11633 -241918,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2ccccc2c1=O,0,0.21215065,13453 -241925,Cc1cc(C)c(NC(=O)c2ccc3nccnc3c2)c(C)c1,0,0.32887927,7859 -241938,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccccc1[N+](=O)[O-],0,0.20651476,13807 -241952,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.26118594,10755 -241958,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.13524753,18788 -241965,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NCCc1ccccc1,0,0.060004268,23121 -241971,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)no1,0,0.14601968,18052 -241980,COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)c(OC)c1,0,0.37086675,6501 -241984,COC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.10923479,20691 -241994,O=C1CCC(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)=NN1,0,0.21200164,13464 -242001,Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.039930295,23468 -242016,O=C(COC(=O)c1cccnc1Cl)NCCCc1ccccc1,0,0.07606244,22559 -242036,CC(Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.16794059,16504 -242040,CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1456856,18079 -242044,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccccc2CC)c(=O)[nH]c1=O,0,0.23420943,12214 -242068,CSc1ncccc1C(=O)OCC(=O)NC1CC1,0,0.0823334,22242 -242084,CSc1ncccc1C(=O)OCC(=O)NC1CCCC1,0,0.088174134,21950 -242086,CC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.13786419,18615 -242091,COc1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12147375,19836 -242122,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.112620026,20448 -242130,CCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.23525909,12165 -242144,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.20554708,13881 -242149,COc1ccccc1NCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.049054727,23348 -242159,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CCCC1,0,0.12619723,19477 -242176,O=C(COC(=O)C1CC1)NCc1ccccc1,0,0.0685931,22862 -242183,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1,0,0.25369683,11119 -242218,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1,0,0.4932168,3699 -242237,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NCC1CCCO1,0,0.0741963,22621 -242274,O=C(COc1ncnc2sccc12)NC1CCCCC1,0,0.1928444,14729 -242288,CC1CCCC(C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.12984768,19194 -242291,CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(F)cc1)C2=O,0,0.05192087,23298 -242294,CC1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.17319208,16114 -242307,Cc1cccc(C(=O)NC(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1,0,0.08113244,22296 -242312,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(C2CC2)s1,0,0.0803022,22341 -242314,CC(c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1-c1ccccc1)N(C)C,0,0.06149591,23081 -242317,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.20464887,13947 -242325,O=C(CCc1nc(-c2ccccc2)no1)NC1CCCCCC1,0,0.11836897,20047 -242329,CC(NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1,0,0.10906727,20700 -242351,Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1,0,0.08773482,21974 -242352,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccccc1F,0,0.08684959,22020 -242381,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc(F)cc1Cl,0,0.18248092,15456 -242382,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1,0,0.15198866,17625 -242456,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O,0,0.05378116,23267 -242467,CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.4000678,5681 -242478,COc1ccc(CN(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1,0,0.094195746,21619 -242488,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.049625758,23337 -242491,CN(C)S(=O)(=O)c1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.10843064,20736 -242492,N#Cc1ccccc1OCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.19955257,14277 -242502,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC,0,0.12766878,19363 -242505,O=C(COC(=O)c1ccccn1)NCc1ccc(Cl)cc1Cl,0,0.1043051,20982 -242510,O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1807279,15573 -242511,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.095837615,21528 -242513,COc1cc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC,0,0.23241416,12317 -242514,Cc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.15366575,17521 -242523,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O,0,0.120310314,19911 -242530,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c1,0,0.14852566,17851 -242536,Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,0,0.071939446,22726 -242558,COCCN(Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.31675968,8312 -242570,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C,0,0.104521796,20969 -242571,Cc1ccc2oc(C(=O)Nc3cc(C)on3)c(C)c2c1,0,0.3078962,8686 -242585,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.06939113,22827 -242619,COc1ccc(OCCOC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.16596211,16646 -242621,N#Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.08765915,21980 -242652,Cc1cc(Cl)c(C)c(S(=O)(=O)Oc2ccccc2NC(=O)CCC(=O)O)c1Cl,0,0.5449057,2883 -242656,COc1ccc(C(C)=O)cc1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09417353,21620 -242658,CCOc1ccc(OCCNC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)cc1,0,0.14115053,18398 -242661,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.20586105,13859 -242677,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc(-n2cnnn2)cc1,0,0.4863251,3833 -242686,O=C(COc1cc(F)ccc1[N+](=O)[O-])N1N=C(c2cccs2)CC1c1ccco1,0,0.4015068,5653 -242690,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC1,0,0.18158306,15512 -242691,CN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.17037693,16344 -242706,Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.30634284,8750 -242713,O=C(Nc1ccccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12,0,0.3477774,7228 -242727,COC(=O)c1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1,0,0.11502937,20284 -242732,COC(=O)C1CCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.09759699,21424 -242733,CCOC(=O)C1CCCN(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)C1,0,0.07588342,22564 -242746,CC(Sc1nnnn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12967864,19209 -242754,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.12241461,19758 -242765,Nc1c(N(CCO)C(=O)c2ccccc2OCc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.36225587,6752 -242775,COCCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O,0,0.11970422,19952 -242796,CCCn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.1821292,15482 -242821,O=C(COC(=O)C1=COCCO1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.15704614,17290 -242826,COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cn1,0,0.76838255,601 -242829,COCCCn1c(SCC(=O)N2CCOCC2)nc2cc(Cl)ccc2c1=O,0,0.112734675,20436 -242852,NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)ccc1Cl,0,0.14225934,18325 -242856,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.07766251,22481 -242870,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.16879305,16437 -242875,COc1ccc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.07986739,22364 -242876,O=C(COc1ccccc1[N+](=O)[O-])NCC1(N2CCCCC2)CCCCC1,0,0.11439965,20324 -242881,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.03611886,23488 -242893,CN(C)S(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1,0,0.14661069,17994 -242902,O=C(N/N=C/c1ccccc1Br)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2913499,9326 -242910,Cc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.32792246,7894 -242917,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1,0,0.122995935,19715 -242925,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C,0,0.37215915,6454 -242926,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.13837174,18577 -242936,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.51935834,3285 -242940,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1,0,0.14088209,18419 -242944,Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.2591575,10861 -242950,CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)ccc1C)C1CCS(=O)(=O)C1,0,0.16934896,16403 -242955,Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccnc3)c2c1,0,0.8110794,359 -242960,N#Cc1ccccc1OCC(=O)NNC(=O)CNC(=O)c1cccc(Br)c1,0,0.13871977,18542 -242978,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11194051,20489 -242983,CCCCOc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.18444014,15338 -242993,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1,0,0.07253746,22697 -242999,CN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCCC1,0,0.11680701,20149 -243014,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-],0,0.129971,19186 -243037,O=C(CN1CCCCC1)Nc1ccccc1C(=O)NC1CC1,0,0.15419185,17484 -243043,CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C)C1CCS(=O)(=O)C1,0,0.15949412,17122 -243056,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2C(F)(F)F)C1,0,0.19123435,14851 -243066,CN(CC(=O)Nc1cccc(F)c1)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.089701384,21866 -243082,CC(=O)c1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11477896,20296 -243083,Cc1onc(-c2ccccc2)c1C(=O)NC1CC1,0,0.20278996,14075 -243085,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCC1,0,0.18280327,15422 -243116,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.4224593,5144 -243120,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.32553256,7978 -243137,COc1ccc(C(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)cc1S(=O)(=O)N1CCCC1,0,0.09019539,21842 -243148,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.11448984,20316 -243170,CCc1sc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C,0,0.11366771,20380 -243184,NNC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.15529671,17408 -243200,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)c2cc(F)ccc2F)C1=O,0,0.31505492,8389 -243215,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cccnc2)c1,0,0.13037683,19156 -243220,COc1ccc(C(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)cc1,0,0.11945774,19968 -243237,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2ccccc2n1,0,0.4022061,5633 -243245,CC(C)N(Cc1nnc(-c2ccccc2Br)o1)C(=O)c1cc(Cl)nc2ccccc12,0,0.35652485,6960 -243246,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.15153757,17653 -243249,CCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.076296665,22549 -243256,COc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC,0,0.38225082,6169 -243269,CCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.093777455,21651 -243270,Cc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1C1CC1,0,0.20943186,13617 -243287,Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCCCO3)cc1,0,0.2846939,9596 -243292,O=Cc1ccc(OCC(=O)N2CCc3ccccc32)c(Br)c1,0,0.41257635,5373 -243314,COc1ccc(C)cc1NC(C)C(=O)NC(=O)NC1CCCCC1,0,0.12706763,19420 -243334,COCc1c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)oc2ccccc12,0,0.5174102,3309 -243340,CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.13199368,19021 -243347,CCCc1cc(C(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)sc1C,0,0.2578009,10923 -243356,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccc(F)c1,0,0.16904014,16424 -243359,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)cc1,0,0.13063239,19128 -243365,Cc1cccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1,0,0.15892786,17163 -243383,Cc1[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc1Cc1ccccc1,0,0.560562,2674 -243386,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.11562327,20232 -243391,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1CC2CCC1C2,0,0.07082401,22770 -243399,COc1cc(CCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.15095434,17695 -243400,COc1ccccc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.071777016,22730 -243402,Cc1occc1-c1nnc(SCC(=O)N2CCCC(C)C2)o1,0,0.028941628,23518 -243453,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC1,0,0.1775314,15807 -243493,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1F,0,0.32094225,8151 -243497,CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.040548112,23461 -243501,NC(=O)c1ccsc1NC(=O)CSc1nncs1,0,0.12924054,19236 -243504,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.12209801,19781 -243520,Cc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,0,0.30665725,8728 -243535,COc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)cc1,0,0.32236367,8094 -243566,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1F,0,0.06684832,22921 -243568,CC(C)C(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.18110782,15546 -243586,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.15462668,17456 -243599,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,0,0.17240468,16186 -243605,CC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.10503071,20944 -243609,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.21594815,13251 -243636,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(OC)c(OC)c2)cc1,0,0.10959116,20667 -243645,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.18967892,14966 -243680,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.124816924,19580 -243707,Cc1ccc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c(O)c1,0,0.345479,7306 -243712,N#CCCN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.20229162,14100 -243721,NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1,0,0.037725903,23480 -243756,Cc1cccc(C)c1NC(=O)CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.20014636,14227 -243762,Cc1occc1-c1nnc(SCC(=O)NC2(C#N)CCCC2)n1C,0,0.16360036,16787 -243775,C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc(CC)cc2c1=O,0,0.15497914,17432 -243780,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC,0,0.09341234,21667 -243783,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.20697285,13773 -243786,Cc1n[nH]c(C)c1S(=O)(=O)N(C)Cc1ccco1,0,0.17222904,16209 -243807,Cc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1,0,0.13455805,18830 -243817,Cc1ccc(CN2CC(C(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CC2=O)cc1,0,0.15101786,17693 -243819,COC(=O)c1ccc(COC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cc1,0,0.11133154,20540 -243834,COc1ccc(NC(=O)CC(C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.08959448,21872 -243862,C=CCNc1nc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cs1,0,0.17092879,16305 -243870,Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1Cl,0,0.14096127,18414 -243876,CC(NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(Cl)cc1Cl,0,0.22091395,12975 -243879,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09427657,21615 -243885,COc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.20053384,14200 -243898,Cc1ccsc1CN(C)C(=O)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.13406648,18864 -243899,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccccc2OC)c1,0,0.48290733,3899 -243904,O=C(COC(=O)c1ccco1)NCCc1ccc(Cl)cc1,0,0.08114789,22294 -243925,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1,0,0.098399684,21374 -243936,CC(OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.18510391,15281 -243939,O=C1CN(C(=O)COc2ccc(Cl)c(Cl)c2)c2ccccc2N1,0,0.24319385,11711 -243951,COc1cccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1,0,0.13562942,18764 -243952,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.14668174,17991 -243956,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1,0,0.086511634,22037 -243967,N#CC1(NC(=O)COc2cccnc2[N+](=O)[O-])CCCCC1,0,0.1637695,16773 -243971,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)C1CCCCC1,0,0.133801,18884 -243990,CCCCOc1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.082756415,22221 -243996,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)on2)cc1,0,0.08730252,21996 -244000,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.21301427,13396 -244004,O=C(COc1ccc(Br)cc1Cl)NNC(=O)c1ccccc1,0,0.1589844,17157 -244005,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)OCCO2,0,0.21595636,13250 -244008,CCOC(=O)N1CCN(C(=O)C(CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.07943162,22389 -244019,CCC(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1,0,0.1044147,20976 -244033,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.16395114,16763 -244035,CCOc1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1S(=O)(=O)N1CCCC1,0,0.20560749,13879 -244037,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.06860736,22860 -244044,COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1S(N)(=O)=O,0,0.36631265,6632 -244049,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.07435366,22614 -244065,CCc1ccccc1OCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.089323096,21882 -244074,CN(C(=O)CSc1nnnn1C)C1(C#N)CCCCC1,0,0.08728673,21998 -244079,CC1CC(C)CN(CC(=O)NNC(=O)COc2ccc(Cl)cc2)C1,0,0.17900884,15709 -244086,O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.09951289,21301 -244089,CN(Cc1ccco1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.07610853,22554 -244091,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.19066125,14892 -244092,CCNc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1[N+](=O)[O-],0,0.18246894,15458 -244104,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1C,0,0.15513709,17419 -244113,NNC(N)=O,0,0.24984857,11329 -244115,Cc1[nH]c2ccc(O)cc2c1CCN,0,0.32001916,8182 -244123,Oc1ccccc1O,0,0.22180766,12925 -244127,COc1cc(C(O)C(=O)O)ccc1O,0,0.21404874,13331 -244138,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.57871443,2433 -244140,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.20747899,13740 -244145,CC(=O)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,0,0.1549316,17434 -244150,CC(C)CC(=O)C(=O)[O-],0,0.18026865,15614 -244153,CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1,0,0.12762688,19369 -244155,O=c1[nH]c(=O)c2cn[nH]c2[nH]1,0,0.22434834,12780 -244160,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,0,0.12743472,19386 -244172,C[C@H](O)CC(=O)O,0,0.16636628,16617 -244191,Clc1ccc(Cc2ccccn2)cc1,0,0.2353856,12155 -244201,CCCC(CCC)C(=O)[O-],0,0.23207697,12342 -244208,O=C1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2)N1,0,0.1015564,21145 -244222,Cc1c(-c2nc3ccccc3[nH]2)cnn1C,0,0.32111213,8142 -244223,CN1C2CCC1CC(NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)C2,0,0.18034218,15610 -244231,CCOC(=O)c1ccn(CSc2c(F)c(F)cc(F)c2F)n1,0,0.28789052,9473 -244264,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCOCC2)cc1,0,0.17670462,15874 -244312,Cc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.38635665,6057 -244338,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccc(Br)cc1,0,0.12677789,19439 -244340,CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.143129,18262 -244350,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.056154393,23211 -244371,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1C,0,0.48650336,3826 -244391,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)NC1(C#N)CCCCC1,0,0.16960227,16382 -244401,Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C,0,0.28503013,9585 -244404,COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1OC,0,0.38801005,6004 -244415,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1387962,18536 -244416,CC(C)c1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.35039,7148 -244439,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(F)cc1,0,0.17688155,15858 -244474,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.1740051,16062 -244498,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.22574869,12704 -244540,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.07888096,22416 -244548,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(C)c1,0,0.09826383,21378 -244554,CC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.12753153,19375 -244567,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.13431862,18850 -244569,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(Cc2ccccc2)CC1,0,0.1155006,20247 -244572,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.3480725,7218 -244584,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1,0,0.22355185,12821 -244612,COc1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.43333256,4901 -244624,CC(C)CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O,0,0.1740999,16053 -244641,CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16173911,16935 -244656,Cc1cc(C)cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.2742562,10086 -244677,CC(C)c1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.3311328,7783 -244681,CC12CCC(=O)N1C(C(=O)Nc1nc3ccccc3s1)CS2,0,0.2183574,13110 -244688,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.13207379,19012 -244692,CNC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.063366964,23029 -244698,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(OC)c1,0,0.0949562,21574 -244699,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1,0,0.1660685,16637 -244702,Cc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,0,0.5431551,2914 -244705,CCCN(C(=O)C1CC(=O)N(c2ccccc2C(C)CC)C1)C1CCS(=O)(=O)C1,0,0.07002017,22802 -244713,COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1,0,0.27893785,9855 -244728,CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.14555888,18085 -244752,Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2oc1=O,0,0.33487874,7675 -244763,Cc1cccc(N2CCN(CC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)CC2)c1C,0,0.13004264,19182 -244787,O=C(Nc1ccccc1N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,1,0.20356019,14023 -244793,CN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.09393937,21640 -244801,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.63693124,1675 -244802,N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.11520728,20269 -244810,CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.19740987,14404 -244811,Cc1ccc(OCC(=O)Nc2ccc(C)c(F)c2)c([N+](=O)[O-])n1,0,0.17859325,15742 -244850,O=C(COC(=O)c1ccc(Br)o1)NCC(=O)Nc1ccc(F)cc1,0,0.05696581,23196 -244858,CCOC(=O)C1=C(COC(=O)CCOc2ccc(OC)cc2)NC(=O)NC1C,0,0.24555613,11584 -244864,CCOc1cc(C#N)ccc1OCC(=O)NNC(=O)CC1CCS(=O)(=O)C1,0,0.06359675,23016 -244870,C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.09300118,21699 -244873,Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C1CC1,0,0.16725133,16549 -244875,CCOC(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1,0,0.11428564,20332 -244882,Cc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,0,0.27646327,9975 -244886,CSc1ccccc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.051929016,23297 -244893,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(C)c3)CC2)cc1,0,0.11003515,20617 -244896,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.19416603,14643 -244911,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.13721427,18663 -244912,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.16757794,16531 -244923,CC1CCCC(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)C1C,0,0.08295752,22214 -244930,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.21099134,13524 -244941,CCC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O,0,0.1329775,18944 -244954,CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.0462655,23384 -244956,COc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.07061969,22782 -244977,NC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15074366,17711 -244988,O=S(=O)(c1ccc(SCc2cccc(Cl)c2)nc1)N1CCCC1,0,0.34011096,7497 -244995,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3F)nc2n1,0,0.0806442,22320 -244999,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c(C)noc2C)ccc1C,0,0.20655128,13804 -245018,Cc1ccccc1S(=O)(=O)Nc1ncnc2sccc12,0,0.2951785,9160 -245021,NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)n2)cc1,0,0.07190393,22728 -245026,CC(OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.26107982,10767 -245039,CCN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1cccs1,0,0.1331695,18934 -245041,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)cc1,0,0.15967669,17104 -245049,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1C,0,0.54737025,2849 -245076,O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1261025,19482 -245096,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C,0,0.25191,11220 -245104,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccc(F)cc1,0,0.22027859,13009 -245110,NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1,0,0.037203867,23484 -245117,COC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,1,0.29507372,9162 -245138,CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.1282324,19315 -245146,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CCCC1,0,0.07607895,22557 -245152,Nn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1C1CC1,0,0.21390487,13342 -245155,O=C(COc1ccc(F)cc1Br)Nc1ccccc1N1CCOCC1,0,0.3376366,7585 -245167,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.60969675,1987 -245191,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c1,0,0.2825225,9690 -245192,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.2154443,13276 -245195,O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccco1,0,0.19388585,14660 -245202,O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.11694295,20142 -245224,O=C(COC(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.13774851,18622 -245247,Cc1cc(F)ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08507551,22094 -245258,CC(C)Cn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccccc1F,0,0.11632108,20190 -245268,CC(C(=O)Nc1nnc(C2CC2)s1)N1C(=O)C2CC=CCC2C1=O,0,0.09991469,21271 -245280,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.37840265,6285 -245282,Cn1c(N)c(C(=O)COC(=O)COc2ccccc2Cl)c(=O)n(C)c1=O,0,0.145094,18124 -245290,CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.1135214,20391 -245295,CCCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.17085399,16311 -245303,CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.09216768,21740 -245316,N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.10979481,20640 -245328,CC1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1,0,0.1501795,17755 -245330,Cc1ccc(C)c(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)c1,0,0.5708571,2528 -245339,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2=COCCO2)c1,0,0.090380065,21834 -245343,O=C(CCCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.12202675,19788 -245346,COc1ccc(C2=NN(C(=O)CSc3nnnn3C)C(c3ccco3)C2)cc1,0,0.21677168,13198 -245347,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1,0,0.12799004,19333 -245357,O=C(COC(=O)c1ccc(Cl)cc1)NC(=O)NC1CCCC1,0,0.13469997,18819 -245365,COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)c1OC,0,0.38015926,6228 -245366,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCSC1=O,0,0.14495678,18132 -245380,COc1ccc(C(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.11205618,20480 -245397,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cccc(C)c2)cc1,0,0.35808322,6916 -245398,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccccc1,0,0.20098636,14174 -245410,Cc1c(NC(=O)COC(=O)c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.08654297,22036 -245435,CCCN(C(=O)c1nc2nccc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0558829,23215 -245451,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.29828903,9049 -245456,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)cc1,0,0.2792841,9842 -245463,CC1CCCC(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)C1C,0,0.08373914,22181 -245483,COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1=NNC(=O)CC1,0,0.15629835,17336 -245491,COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(C)cc3)coc2c1,0,0.15213726,17615 -245524,COc1ccc(C(C)(C)C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.23254175,12307 -245537,CCOc1ccc(C(=O)NC(C(=O)N2CCC2)C(C)C)cc1,0,0.109489165,20675 -245548,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16957235,16385 -245553,CC(CNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccccc1,0,0.09758072,21425 -245569,CCOc1ccccc1N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1,0,0.37667263,6346 -245571,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.3617047,6775 -245584,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCCC1,0,0.094001,21634 -245593,O=C(Cc1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2,0,0.26741216,10418 -245598,Nc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1,0,0.109723724,20651 -245599,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.13593873,18747 -245603,Cc1cccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1C,0,0.27445656,10079 -245618,CC(C#N)Sc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.18216251,15479 -245637,COc1ccc(C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.10836289,20742 -245652,C=CCn1c(SCCN)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07391688,22633 -245657,CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.12693468,19425 -245666,COc1cccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.13668516,18700 -245675,CC(C)n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.061383657,23083 -245703,Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.20807816,13701 -245721,Cc1cc(C)c(NC(=O)COC(=O)c2c(C)noc2C)c(Cl)c1,0,0.34936115,7175 -245741,CCOc1ccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.20648251,13812 -245747,COc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(OC)c1,0,0.26009828,10816 -245757,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.1216579,19820 -245777,Cc1cc(Br)ccc1SCC(=O)NNC(=O)c1ccco1,0,0.21517362,13286 -245779,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OC3CCOC3=O)CC2)c1,0,0.06871785,22852 -245788,CC(C)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.1250794,19562 -245794,Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)cc2)c(C)c1,0,0.49810398,3616 -245797,Cc1ccc(CN(C)C(=O)CSc2nnc3n2CCCCC3)c(C)c1,0,0.042473484,23435 -245807,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.16315192,16824 -245812,Cc1ccc2c(CC(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.20769186,13727 -245821,O=C(CSc1nnc2ccccn12)NC(=O)c1ccccc1,0,0.12871838,19278 -245823,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O,0,0.07365617,22644 -245834,COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1C,0,0.33796525,7575 -245835,Clc1ccccc1Nc1nc2ccccc2o1,0,0.5321986,3085 -245855,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C,0,0.32367826,8043 -245859,COc1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.13829024,18583 -245860,Cc1cc(C(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.29935303,9016 -245870,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.14240685,18317 -245889,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2,0,0.1408923,18418 -245897,COc1cc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)ccc1NC(C)=O,0,0.18084913,15565 -245911,Cc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1,0,0.070846766,22768 -245916,COc1ccc(-c2nc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.26275203,10669 -245928,CCN(CC)C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.21768631,13140 -245933,Clc1cc2cccnc2c2ncccc12,0,0.6055797,2056 -245937,CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1,0,0.28834653,9447 -245940,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.058293954,23167 -245975,CN(CC(=O)Nc1ccccc1Cl)CC(=O)N1CCc2ccccc21,0,0.16944261,16394 -245978,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.0634703,23023 -245996,CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(C(=O)c3ccc(Cl)cc3)CC1)C2=O,0,0.03934982,23471 -246002,Cc1cc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)ccc1Br,0,0.24640703,11531 -246005,O=S(=O)(c1ccccc1F)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.44571394,4647 -246012,Cc1cccc(OCc2nnc(-c3ccc(F)cc3)o2)c1,0,0.239951,11902 -246015,COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.16304657,16828 -246018,Cc1cccc(CSc2nc3ccccc3c(=O)n2C)c1,0,0.5417481,2935 -246024,COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.33950555,7525 -246027,CC1CCCCC1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.05527292,23227 -246030,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Br)cc1,0,0.123869546,19641 -246052,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3CC2C)C1=O,0,0.19113484,14859 -246056,COc1cc(NC(=O)COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-],0,0.26373157,10614 -246085,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CCCC1,0,0.0846293,22122 -246089,O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.15255286,17589 -246090,CC(=O)Nc1ccc(C(=O)COC(=O)c2ccco2)c(F)c1,0,0.12857476,19293 -246097,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc(N)c1,0,0.31822318,8250 -246117,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1,0,0.11843321,20040 -246118,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.18363929,15375 -246136,Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.060708493,23104 -246142,CN(CCOc1ccccc1)S(=O)(=O)c1ccccc1C#N,0,0.19445775,14628 -246155,COc1cc(C(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.1735822,16084 -246161,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCCC1,0,0.06360568,23014 -246177,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)cc1OCC,0,0.08817366,21951 -246208,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.413765,5341 -246224,CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.22177435,12929 -246228,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.07607136,22558 -246246,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.21038452,13560 -246255,C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Br)c1,0,0.3163718,8326 -246257,CC(NC(=O)c1ccccc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.08609092,22046 -246269,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1,0,0.10143153,21158 -246285,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)c1,0,0.17491804,16003 -246286,N#CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.19709209,14434 -246288,CCOc1ccc(NC(=O)CN(C)C(=O)CC2CCCC2)cc1OCC,0,0.20107143,14169 -246293,CCc1cccc(C)c1NC(=O)COC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.04594257,23390 -246297,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)s1,0,0.43630537,4845 -246327,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.077997915,22465 -246334,COc1ccc(CNC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.041130785,23452 -246345,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1,0,0.13849942,18565 -246355,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1,0,0.17885925,15718 -246361,CN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.12753567,19374 -246389,CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.12080399,19880 -246398,CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1,0,0.23037922,12453 -246413,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)c1,0,0.10530056,20928 -246430,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC1CCCCC1,0,0.18681718,15157 -246464,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.33573514,7650 -246513,CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)NC1C,0,0.19157904,14828 -246544,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.08488494,22108 -246551,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.3375063,7589 -246558,O=C(COc1ccc(Br)cc1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.16393623,16765 -246566,CC1(NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)CCS(=O)(=O)C1,0,0.20891894,13658 -246572,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.14495589,18133 -246589,CC(=O)c1cc2c(cc1NC(=O)Cc1ccsc1)OCO2,0,0.13937241,18498 -246599,O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22041292,13002 -246614,COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.18919317,14997 -246615,Cc1cccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.329988,7829 -246616,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccc(Cl)cc1,0,0.31083098,8556 -246621,CN(CC(=O)NCC1CCCCC1)CC(=O)Nc1ccccc1Br,0,0.13948831,18495 -246633,Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.13978617,18477 -246645,CCN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.124419495,19612 -246658,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.064859614,22983 -246673,CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NC(C)(C)C)nc1,0,0.09137203,21780 -246684,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1023664,21092 -246689,CCC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1,0,0.13578407,18754 -246692,Cn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.19175598,14811 -246695,COc1cc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc(OC)c1OC,0,0.097064175,21454 -246696,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3nc(C)cc3C)c2)CC1,0,0.035491455,23495 -246736,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.13727549,18659 -246780,CCOC(=O)C1=C(COC(=O)C(CC)c2ccccc2)NC(=O)NC1C,0,0.13918525,18510 -246784,CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.09111601,21801 -246813,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1C,0,0.2599482,10830 -246818,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)s1,0,0.13340122,18920 -246824,COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1[N+](=O)[O-],0,0.2107613,13541 -246842,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccccc1C(F)(F)F,0,0.43778652,4806 -246846,Cc1ccc(C(=O)NC(C(=O)OCc2cn3cc(Cl)ccc3n2)C(C)C)cc1,0,0.24028267,11891 -246847,CCOc1ccccc1Nc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.14131925,18384 -246849,O=C(COC(=O)CCc1ccccc1)NCc1ccccc1,0,0.10588308,20892 -246871,CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)cc1OC,0,0.22352286,12823 -246884,CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1,0,0.12457518,19596 -246893,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.07784039,22473 -246897,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.13916303,18513 -246912,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(OC(F)F)cc1,0,0.13061501,19130 -246915,CCOc1ccc(C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc1OC,0,0.16632684,16621 -246919,COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(C)o3)CC2)cc1OC,0,0.111232564,20545 -246927,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1,0,0.13233629,18995 -246937,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.2619359,10718 -246955,Cc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(Cl)c1,0,0.42420372,5104 -246966,O=C(NC1CC1)c1sc2cc(F)ccc2c1Cl,0,0.46660075,4213 -246971,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccco2)C1C,0,0.12208933,19784 -247011,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(F)cc3F)ccc12,0,0.33918083,7539 -247015,COc1cc(CC(=O)OCC(=O)Nc2ccccc2C#N)cc(OC)c1OC,0,0.11957469,19959 -247019,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.14986248,17782 -247031,Cc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)c(C)o1,0,0.23083097,12426 -247032,COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)NCCc1c[nH]c2ccccc12,0,0.13477574,18812 -247049,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1,0,0.24685596,11512 -247067,CCOc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.0653052,22974 -247070,COc1cccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1OC,0,0.09123508,21791 -247075,COc1ccc(Cl)cc1-c1nc(SCC(=O)NCC2CCCO2)n[nH]1,0,0.22246519,12895 -247091,CC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(Cl)c1,0,0.22870998,12537 -247093,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C,0,0.15327874,17544 -247094,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NC1CCCCC1,0,0.07657578,22532 -247101,CN(C(=O)COC(=O)C1COc2ccccc2O1)C1(C#N)CCCCC1,0,0.18353674,15384 -247117,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1,0,0.12766595,19364 -247129,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.1615341,16956 -247137,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.1878158,15087 -247148,CCc1cccc(C)c1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.10576423,20895 -247152,NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.42809173,5009 -247156,CC1CCC(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)CC1,0,0.058936656,23146 -247164,COCCCN(C(=O)CSc1nc2ccccc2c(=O)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.052165844,23292 -247177,Cc1noc(C)c1C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.20512527,13911 -247188,Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.46087494,4343 -247203,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.116563775,20176 -247212,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.3423588,7414 -247246,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1,0,0.11594906,20214 -247253,O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ncccn2)CC1,0,0.26210874,10709 -247255,COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2C(=O)NC2CC2)CC1=O,0,0.17890273,15716 -247262,O=C(c1cccs1)N1CC=C(c2ccccc2)CC1,0,0.34676084,7257 -247290,CCc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.066720255,22929 -247311,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1,0,0.21651866,13212 -247313,Cc1ccc(COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.16973515,16376 -247328,CC(Nc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14124693,18392 -247331,O=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.17386217,16070 -247343,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(s1)CCCC2,0,0.26581648,10507 -247348,COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c(C)c2c1,0,0.5109553,3408 -247361,CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09123981,21790 -247362,CC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.101840466,21130 -247363,CCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.119025245,19997 -247386,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.055362925,23223 -247400,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.19186844,14804 -247403,CC(C)CN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)C1=O,0,0.10820943,20747 -247407,Cc1ccc(NC(=O)COc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCCCCC1,0,0.09615763,21507 -247409,COc1ccccc1N1CC(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)CC1=O,0,0.2900317,9377 -247417,CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.18712181,15134 -247419,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C,0,0.154059,17495 -247429,COc1ccccc1CCNC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.046631627,23377 -247477,COc1ccc(CNC(=O)C(C)N2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.18169135,15502 -247482,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)OCCO2,0,0.111114055,20551 -247485,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NC1(C#N)CCCCC1,0,0.101888664,21124 -247488,COc1cccc(NC(=O)CN(C)C(=O)c2cc(C)oc2C)c1,0,0.1627296,16857 -247495,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1,0,0.09638867,21496 -247503,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.22186153,12923 -247519,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.100395575,21229 -247552,Cc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12,0,0.17285837,16149 -247557,O=C(COC(=O)C1CC1)NCCc1ccc(Cl)cc1,0,0.0595842,23132 -247575,CCN(C(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2)C1CCCCC1,0,0.121464126,19839 -247581,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.07551705,22579 -247591,COc1ccc(CCN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1OC,0,0.13362573,18902 -247596,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCCCC1,0,0.077008,22506 -247599,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl,0,0.44650918,4634 -247610,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccccc1,0,0.08496553,22101 -247634,COc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c([N+](=O)[O-])c1,0,0.16035858,17055 -247644,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.07758443,22484 -247647,CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3cc2OC)C1,0,0.13243362,18986 -247654,O=C(COC(=O)CSc1ccc(F)cc1)NC1CCCCCC1,0,0.091772206,21761 -247656,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC1)C2=O,0,0.12151021,19834 -247677,Cc1ccc(NS(=O)(=O)c2ccc(Cl)nc2)c(C)c1,0,0.35138997,7120 -247692,COc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1,0,0.2508126,11270 -247704,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.18146959,15521 -247711,O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.11427067,20333 -247725,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.25619465,10996 -247730,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.08510599,22092 -247740,CC1CCCC(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)C1C,0,0.10655513,20847 -247747,CC1CCCCN1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.19554375,14553 -247761,Cc1ccc(C)c(NC(=O)CCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.20982863,13588 -247765,CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.14549117,18089 -247782,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.04300735,23424 -247810,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.29579404,9141 -247818,CCOC(=O)C1CCN(C(=O)C(CCSC)NC(=O)COc2ccccc2)CC1,0,0.041943446,23444 -247823,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.13758464,18635 -247834,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(O)c2)cs1,0,0.20968714,13598 -247837,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2nc1CC,0,0.36172667,6774 -247844,CC(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.12883057,19265 -247855,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.2945051,9187 -247871,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.079694256,22373 -247881,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1,0,0.2593966,10850 -247883,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12944132,19220 -247887,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.24811466,11432 -247899,CCc1ccccc1NC(=O)CNC(=O)CSC(=S)N1CCCC1,0,0.09666298,21475 -247900,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14393541,18203 -247906,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05942706,23133 -247914,CCN(c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1)C(C)C,0,0.13361384,18904 -247923,Cc1cc(C)n(CCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1,0,0.2581103,10903 -247973,Cc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1S(=O)(=O)N1CCOCC1,0,0.09071513,21817 -247975,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.19772632,14384 -247983,Cc1ccnc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1,0,0.4192587,5218 -247998,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Br)ccc2O)cs1,1,0.44328424,4691 -247999,O=C(CNC(=O)c1ccccc1F)NCC(c1cccs1)N1CCOCC1,0,0.07128378,22749 -248012,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.05443941,23249 -248017,CC1CCCCC1NC(=O)c1ccco1,0,0.16790406,16506 -248022,COc1ccc(-c2csc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)n2)cc1OC,0,0.2603527,10804 -248036,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1F)C1CC1,0,0.12072073,19883 -248055,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccncc2)cc1,0,0.06681558,22923 -248065,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1cccc(Cl)c1,0,0.13815922,18594 -248087,COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.41545632,5301 -248088,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC1CCCC1,0,0.114953555,20289 -248094,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.18214181,15481 -248099,CCOc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1OCC,0,0.19277976,14732 -248110,COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1,1,0.27171046,10228 -248112,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.072889045,22678 -248141,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccccc3F)C2=O)cc1,0,0.08835402,21941 -248149,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.53263026,3076 -248165,Cc1noc(C)c1COc1ccccc1C(=O)NCCOc1ccccc1F,0,0.29525778,9155 -248166,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1cccs1,0,0.10789291,20773 -248173,Cc1cc(OCC(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1Cl,0,0.03558654,23493 -248200,Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.14766026,17913 -248209,CCOc1ncccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.13469765,18820 -248210,CN1CCN(S(=O)(=O)c2cccc(C#N)c2)C(c2ccccc2)C1,0,0.16234231,16888 -248220,Cc1cccc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c1,0,0.1472662,17945 -248241,Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.24319935,11710 -248247,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)c1,0,0.32142526,8129 -248259,O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.1504444,17732 -248273,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.18735197,15119 -248276,Cn1c(CC(=O)NNC(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.24143611,11809 -248295,Cc1noc(C)c1COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.26162446,10732 -248308,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.27196133,10212 -248312,CSc1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.20892242,13657 -248314,C=CCN1C(=O)C(CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1,0,0.57544094,2468 -248348,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.09168039,21766 -248365,COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.34581783,7291 -248366,NS(=O)(=O)c1cccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1,0,0.18608141,15217 -248376,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.18097176,15555 -248385,COc1cc(C(=O)NNC(=O)COc2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1,0,0.045552295,23395 -248387,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14011425,18459 -248395,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2ccccc2oc1=O,0,0.21062836,13546 -248420,CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.35859105,6893 -248440,COc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1S(N)(=O)=O,0,0.26639602,10475 -248457,NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.08796092,21959 -248466,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.107306406,20806 -248470,CC(NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O)c1ccc(F)cc1,0,0.071047336,22759 -248483,CCC(C)Sc1ccc(-c2nc3ccc(Cl)cn3c2NCc2ccccc2)cc1,1,0.90360177,50 -248520,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.3173145,8289 -248548,CCC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O,0,0.43768698,4808 -248553,O=C(Cn1c(NCCCCl)nc2ccccc21)c1ccccc1,0,0.6472706,1576 -248592,N=c1n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1,0,0.829405,273 -248610,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.20374922,14007 -248644,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.30790898,8685 -248705,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Br)cc3C(=O)N12,0,0.8999401,58 -248709,C[C@@]12C(=O)Nc3ccc(Cl)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8376675,234 -248713,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccc(Br)cc3)c2)cc1,0,0.22646073,12658 -248722,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.33051774,7803 -248723,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.084527746,22133 -248736,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.079071656,22405 -248738,CCCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12243833,19757 -248748,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c(=O)[nH]c1=O,0,0.08115887,22293 -248777,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1,0,0.23030083,12458 -248794,COCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.067836575,22891 -248808,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.2952475,9156 -248815,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1c(=O)oc2ccccc21,0,0.10394344,21014 -248844,CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC3CCS(=O)(=O)C3)c2c1,0,0.042336084,23437 -248849,O=C(COC(=O)c1ccco1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07456027,22604 -248851,COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC,0,0.1496005,17799 -248879,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(O)CC2)cc1,0,0.36713135,6610 -248880,O=C(NNC(=O)c1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20570058,13870 -248883,O=C(/C=C/c1cccc(Br)c1)NNC(=O)c1ccncc1,0,0.4107123,5429 -248897,Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.16045624,17047 -248913,CC[C@]1(c2ccccc2C)ON(c2ccccc2C(F)(F)F)C1=O,0,0.5543236,2755 -248956,CCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2ccc(OC)cc2)=NO1,0,0.6699695,1360 -248961,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccs3)C2)cc1,0,0.5063486,3472 -248993,COc1ccc(O)c(-c2nc(N)nc(N)n2)c1,1,0.49760646,3624 -249009,[NH3+]CCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.46063873,4351 -249013,CCCNS(=O)(=O)c1cccc2cccnc12,0,0.14826424,17870 -249032,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl,0,0.5010342,3561 -249053,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.1191301,19989 -249056,COc1cccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)c1,0,0.21308166,13393 -249077,COc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.46611187,4224 -249095,CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1,0,0.40402043,5573 -249112,CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.10825851,20744 -249118,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1,0,0.4181527,5237 -249121,CCCC1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.26585898,10504 -249132,COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.13216634,19005 -249135,COc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,0,0.054368235,23253 -249168,COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.19607195,14509 -249174,COc1cc2c(C(=O)NCc3ccccn3)cn(CC(C)C)c(=O)c2cc1OC,0,0.19770369,14385 -249210,N#Cc1nc(COc2ccccc2Cl)oc1N1CCCCCC1,0,0.5477589,2841 -249246,COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c(OC)c1,0,0.26308778,10651 -249248,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)c1,0,0.2200811,13024 -249271,NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,0,0.27610913,9991 -249282,CCCNC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.117334165,20116 -249303,CN(C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.053408667,23272 -249313,CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.799411,418 -249314,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1,0,0.33442926,7687 -249327,O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2,0,0.36368775,6708 -249339,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.6097665,1986 -249344,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC(C)C,0,0.25197095,11214 -249364,O=C1c2ccccc2C(O)N1Cc1ccccc1Cl,0,0.42689675,5035 -249367,Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O,0,0.13960795,18492 -249391,COc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1,0,0.15016249,17762 -249402,CCOC(=O)CN1c2ccccc2NC(=O)CC1C,0,0.17305496,16129 -249417,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1,0,0.100173555,21242 -249437,Nc1nc2n(n1)C(c1cccc(Br)c1)CC(c1ccc(F)cc1)N2,0,0.16287698,16842 -249441,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1,0,0.09695959,21460 -249449,COc1ccccc1OCC(=O)N1CCNC1=O,0,0.08858032,21922 -249463,CCN1CCN(CCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.30676973,8724 -249477,Nc1cccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)c1,0,0.6655444,1411 -249507,COc1ccc(CN2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1,0,0.17639719,15896 -249523,C=CCSc1nc2c(c(=O)[nH]1)C(C(C)C)C(C#N)=C(N)O2,0,0.49777383,3622 -249532,Fc1cc(Br)ccc1Nc1nc2ccccc2n2nnnc12,0,0.6747657,1327 -249549,Cc1cc(C)c(NC(=O)CN2CCN(C)CC2)c(C)c1,0,0.16506578,16700 -249555,Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)no1,0,0.35449967,7012 -249605,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1,0,0.15488473,17439 -249613,CC(C)n1c(SCc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,0,0.18572485,15241 -249614,CCOC(=O)c1[nH]c(C)c(C(=O)NC)c1C,0,0.25553885,11024 -249628,COc1ccc(C(=O)O)cc1Nc1cc(C)nc2ncnn12,0,0.10786705,20774 -249680,COc1cccc(C2CC(c3cccc(Br)c3)n3nc(N)nc3N2)c1,0,0.2258005,12702 -249683,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1,0,0.11103519,20555 -249692,COc1cccc(C2CC(c3ccc(C(C)C)cc3)n3nc(N)nc3N2)c1,0,0.37881577,6265 -249700,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.14139311,18378 -249704,O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccc(F)c1,0,0.2400623,11898 -249710,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2cc1OC,0,0.2804786,9785 -249738,Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21,0,0.26692542,10451 -249745,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.15027592,17746 -249789,O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1,0,0.37570584,6374 -249801,c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1,0,0.5733583,2504 -249810,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.11246572,20459 -249824,CCOC(=O)N1CCC(Nc2c(OCC)c(=O)c2=O)CC1,0,0.07650241,22536 -249842,CCC(C)NC(=O)c1cc(CC(C)C)on1,0,0.14536284,18102 -249843,CCc1nc(SCC(=O)Nc2ccc(C(=O)O)cc2)n[nH]1,0,0.09081699,21815 -249849,CCCc1cc(C(=O)Nc2cccc(C(C)=O)c2)no1,0,0.25278547,11170 -249857,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(F)c2)c1N,0,0.4278136,5018 -249863,CN(C)C(=O)Oc1ccc(-c2nnco2)cc1,0,0.108587325,20728 -249881,COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl,0,0.35134512,7121 -249911,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.15606025,17351 -249923,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.12033615,19907 -249926,CCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.4757055,4043 -249945,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1Cl,0,0.15567712,17384 -249949,COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC,0,0.22475298,12755 -249956,CCOC(=O)c1c(CN(CC)CC)oc2cc(Br)c(O)cc12,0,0.5111681,3403 -249961,CCc1ccc(N2CC34C=CC(O3)C(C(=O)OC(C)C)C4C2=O)cc1,0,0.2631441,10648 -249967,CCc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1,0,0.4508327,4543 -249980,CCCCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.11419448,20342 -249983,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.09586133,21525 -249985,COC(=O)c1ccc(OCC(O)CN2CCC(C)CC2)cc1,0,0.3066534,8729 -250003,CCOC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1,0,0.11142447,20532 -250015,COc1ccc(N2C(=O)C3CCCN3C2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.45333725,4494 -250054,Cc1ccc(CCN2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.10798561,20767 -250057,COc1cccc(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1OC,0,0.38735247,6027 -250067,CN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccccc1,0,0.08390151,22172 -250070,CC(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.07913845,22401 -250071,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1,0,0.024576876,23526 -250073,CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.09926104,21313 -250093,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1C,0,0.25177673,11230 -250141,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)c1,0,0.26481435,10566 -250153,CCCc1cc(C(=O)NCc2ccco2)no1,0,0.16971342,16377 -250187,Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.32436073,8019 -250193,Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N,0,0.17803681,15778 -250204,CCCn1c(C(O)c2ccc(OCC)cc2)nc2ccccc21,0,0.55427516,2756 -250206,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(C)cc1,0,0.3622152,6753 -250208,Cc1cc(-c2ccco2)n(CC(=O)NCCN(C)C)n1,0,0.08913609,21895 -250213,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1c1ccccn1,0,0.43613008,4850 -250223,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2CCC(C)C)cc1OC,0,0.10810712,20759 -250224,CCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.31446645,8411 -250231,CC(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.14118566,18397 -250236,Cc1ccc(Nc2cc(C)nc3ncnn23)c(Cl)c1,0,0.24107169,11831 -250305,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n(C)c3ccccc3c21,0,0.23979244,11910 -250309,COc1ccc(OC)c(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1,0,0.19992284,14248 -250331,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCCC2)cc1,0,0.107361086,20804 -250350,COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1,0,0.636988,1672 -250397,COCCN1Cc2cccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C1=O,0,0.30825254,8671 -250399,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1,0,0.22674453,12640 -250412,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.18465611,15318 -250424,C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.5924995,2242 -250426,CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.15558,17389 -250432,CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1,0,0.06566436,22961 -250434,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1,0,0.17963786,15666 -250470,O=C1C2CCCN2C(c2cccc(Br)c2)N1c1ccc(F)cc1,0,0.48481193,3866 -250476,COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1,0,0.35947117,6866 -250478,CCOc1cc(C#N)c(NC(=O)c2ccnn2C)cc1OCC,0,0.32547644,7986 -250511,CCc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.1463133,18027 -250531,Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,0,0.44901934,4574 -250549,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)o1,0,0.13113008,19084 -250604,CCc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1,0,0.584679,2362 -250627,COc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.19374044,14670 -250630,Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O,0,0.23666732,12084 -250634,NC(=O)c1cccc(S(=O)(=O)N2CC(c3ccccc3)CC2=O)c1,0,0.10989873,20626 -250646,CCCCn1c(NCCO)nc2ccccc21,0,0.25661007,10976 -250651,Cc1[nH]c2ccc(C(=O)OCCN(C)C)cc2c1C,0,0.39076984,5928 -250659,CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1,0,0.61861295,1877 -250666,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.13246046,18984 -250672,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1,0,0.0941118,21625 -250688,O=C1C2CCCN2C(c2ccccc2F)N1c1cccc(Cl)c1,0,0.34110498,7462 -250707,CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1,0,0.09333957,21673 -250708,Cc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.43572152,4853 -250711,O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(Cl)cc1,0,0.3298224,7833 -250725,NC(=O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.07152162,22738 -250732,C=CCSc1nnc(Cc2c(C)[nH]c3ccccc23)o1,0,0.36628684,6633 -250742,COc1ccc(NC(=O)NCCCN2CCc3ccccc3C2)cc1,0,0.26211095,10708 -250781,CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,0,0.24794027,11444 -250783,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(N)=O)cc1,0,0.14205681,18337 -250799,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.22111341,12968 -250801,O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1,0,0.22286528,12869 -250804,COCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12,0,0.59048015,2273 -250819,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc(F)cc1,0,0.13691889,18686 -250826,CC(C)Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1,0,0.23869252,11970 -250829,COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.2699058,10306 -250894,CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1,0,0.18801817,15071 -250899,CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.2833294,9651 -250911,CCOc1cccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1,0,0.47215807,4094 -250914,CC1CCN(CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2554227,11026 -250936,COc1ccc2c(c1)c1nc(SCC(C)C)n(CCO)c(=O)c1n2C,0,0.5239246,3215 -250937,O=C(O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.15509182,17423 -250950,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.36330312,6717 -250958,COc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1,0,0.2371002,12060 -250967,Cc1cc(Nc2cc(F)ccc2C)n2ncnc2n1,0,0.1461203,18039 -250978,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)s1,0,0.14109956,18404 -250981,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCC(C)C)c(C)o2)cc1,0,0.09370226,21656 -250986,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.19144198,14835 -251012,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.11642824,20186 -251037,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.21101454,13523 -251053,CCOc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.16962484,16380 -251060,CCOC(=O)C1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.07690601,22514 -251091,Cc1nc(Sc2nnnn2-c2ccccc2)c(C#N)c(C)c1C,0,0.77794844,535 -251094,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC)cc1,0,0.18482067,15305 -251108,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0,0.16621713,16631 -251127,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(CC)CCS3)CC1,0,0.07664639,22527 -251151,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2)cc1,0,0.36489227,6677 -251153,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1,0,0.34133172,7455 -251196,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.36788166,6589 -251243,COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC,0,0.19588937,14529 -251244,O=C1c2cccnc2C(=O)N1Cc1ccccc1,0,0.36055738,6834 -251280,Cc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1,0,0.10739247,20800 -251284,CCc1nccn1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.25381002,11113 -251285,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O,0,0.080479234,22331 -251310,CCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1,0,0.13180405,19033 -251320,CCCCN(C)C(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.14373557,18215 -251325,CCOC(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(C)nc1C,0,0.68310547,1253 -251342,COC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.35154483,7116 -251370,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br,0,0.6869956,1214 -251454,CCN1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,0,0.3183857,8244 -251455,CC(=O)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.22569849,12707 -251471,Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O,0,0.18350598,15385 -251484,COc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1OC,0,0.1675313,16533 -251542,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)cc1,0,0.28867602,9433 -251561,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C(C)C)cc1,0,0.23558511,12148 -251599,COc1ccc(NC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.18301126,15405 -251600,O=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.06585451,22954 -251644,Cc1ccc(N2CCN(c3cc(C)nc4nc(C)nn34)CC2)c(C)c1,0,0.2900511,9375 -251645,COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC,1,0.5500448,2801 -251673,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1,0,0.51981616,3279 -251697,Cc1cc(=O)oc2cc(OCC#N)ccc12,0,0.34812397,7216 -251704,CCCCn1c(NCc2ccccc2O)nc2ccccc21,0,0.6090848,2000 -251706,COc1ccc(Cl)cc1C(=O)N1CCN=C1SC,0,0.27011666,10296 -251715,Cc1cccc(CSC2=NCCN2C(=O)c2ccco2)c1,0,0.26533288,10535 -251727,CCN(CC)Cc1c[nH]c2c(C(=O)OC)cccc12,0,0.4451807,4656 -251729,COc1ccc(Cl)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.31306168,8463 -251776,CC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2,0,0.26193482,10719 -251784,CCCNC(=O)NCCc1c(C)[nH]c2ccccc12,0,0.23159812,12376 -251789,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN(C)C)c3c2c1,0,0.1386338,18552 -251793,CC(C)CN(CC(C)C)c1nnc(N)s1,0,0.13097113,19097 -251805,COc1cc(NC(=O)c2cc(CC(C)C)on2)c(OC)cc1Cl,0,0.37680602,6339 -251816,CNC(=O)c1ccc2snnc2c1,0,0.109909676,20625 -251818,O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCN(CCO)CC1,0,0.29850623,9039 -251832,Cc1cc(Nc2cc(F)ccc2C)n2nc(C)nc2n1,0,0.27615377,9988 -251845,COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c(OC)c1,0,0.29249424,9275 -251891,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)C)o1,0,0.20239116,14094 -251901,Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1,0,0.6656666,1407 -251906,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(OC)c(OC)c(OC)c2)CC1,0,0.13752405,18640 -251907,CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.2776233,9910 -251913,COc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.124500014,19600 -251917,Nc1cc(-c2cccc(F)c2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.46458426,4266 -251953,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.19174941,14813 -251972,CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1,0,0.29037,9360 -251985,COC(=O)c1ccccc1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1,0,0.2204014,13003 -251998,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(O)c1,0,0.28877005,9426 -251999,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nccs2)o1,0,0.14643829,18011 -252007,CC1CCCCC1NC(=O)CC1Oc2ccccc2NC1=O,0,0.13846958,18570 -252013,CSC1=NCCN1C(=O)c1ccco1,0,0.17929076,15687 -252026,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.17583175,15929 -252028,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2,0,0.11369375,20377 -252039,COc1ccc(OC)c(CCNC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.12221057,19771 -252040,N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F,0,0.44020286,4750 -252057,CC(=O)c1ccc(OCC(O)CN2CCC(C)CC2)cc1,0,0.3587212,6888 -252061,CCc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1,0,0.49483043,3670 -252071,Cc1cc(Nc2ccc(F)cc2Cl)n2nc(C)nc2n1,0,0.25201622,11209 -252081,CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.12349569,19675 -252100,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.14981662,17785 -252117,Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)s1,0,0.25848514,10893 -252143,CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.23572674,12136 -252176,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(C)C)O2,0,0.08758768,21985 -252197,CCOC(=O)c1c(-c2ccccc2)c(C(C)=O)c(=O)n(C)c1C,0,0.27700138,9941 -252207,O=C(O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2,0,0.15607361,17348 -252217,O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.22034247,13005 -252230,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1cccc(F)c1,0,0.41137037,5409 -252250,Cc1csc(NC(=O)C(Cc2ccccc2)n2cccc2)n1,0,0.276602,9967 -252273,CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.12832111,19309 -252274,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21,0,0.11801181,20069 -252280,Cc1cccc(N(C)c2cc(C)nc3nc(C)nn23)c1,0,0.154108,17488 -252288,CC1CCN(Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1,0,0.27037495,10280 -252291,CCN(CC)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1,0,0.32972047,7836 -252307,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(OC)c2)c1=O,0,0.21154125,13487 -252322,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)CC(C)C2)o1,0,0.0674983,22899 -252329,CCOc1ccc(N2CSC3=C(C#N)C(c4ccccc4Cl)CC(=O)N3C2)cc1,0,0.43766314,4809 -252334,CCOC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1,0,0.16994968,16360 -252347,O=C(O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.2094085,13618 -252350,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.17926086,15690 -252358,COc1cccc(CNC(=O)c2cc3ccccn3n2)c1,0,0.18739831,15114 -252396,CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.07506236,22590 -252411,COc1ccccc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.18639033,15192 -252432,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.17482322,16006 -252436,COc1ccccc1CCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.5184775,3299 -252447,Cc1ccc(-c2nn(CC(=O)O)c(=O)c3ccccc23)cc1,0,0.2711611,10252 -252455,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.07866256,22424 -252483,CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C,0,0.21201468,13463 -252510,COc1ccc(Nc2cc(C)nc3nc(C)nn23)c(OC)c1,0,0.24028905,11889 -252514,CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1,0,0.34505805,7313 -252549,COc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1,0,0.6260347,1796 -252557,COc1ccc(C(=O)Nc2nncs2)c(OC)c1,0,0.17956913,15670 -252568,COC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.15171482,17637 -252575,COc1ccc2[nH]c(C)c(CCN3C(=O)C4CC=CCC4C3=O)c2c1,0,0.3044337,8822 -252582,CCCc1cc(C(=O)NCc2cccs2)no1,0,0.17643559,15894 -252595,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1,0,0.13686623,18690 -252596,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1,0,0.2421204,11771 -252623,NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.13606606,18744 -252635,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nc(C)cs2)cc1,0,0.25726923,10945 -252642,O=C(Nc1ncc(Br)s1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.24367213,11682 -252648,O=C(O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.10770534,20783 -252653,CC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2,0,0.13151541,19057 -252671,Cc1cccc(NC(=O)Nc2ccc(C#N)cc2)n1,1,0.19312082,14709 -252688,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(=O)[nH]2)s1,0,0.12843235,19303 -252697,COc1ccccc1OCC(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C,0,0.239549,11919 -252703,COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1,0,0.33591518,7643 -252729,CCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1,0,0.09821517,21379 -252748,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1,0,0.31909624,8214 -252753,CNC(=O)c1ccsc1NC(=O)c1ccccc1,0,0.18757863,15099 -252774,CCCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.40029922,5676 -252776,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O,0,0.18544993,15256 -252790,CC(C)c1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.4470024,4621 -252792,Cn1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.15926726,17138 -252795,COCCCNc1ncnc2nc[nH]c12,0,0.1769487,15852 -252824,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C(C)(C)C)cc12,0,0.32000276,8183 -252842,c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.4398975,4758 -252847,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc2n(c1=O)CCS2,0,0.25632387,10986 -252849,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1,0,0.19358703,14679 -252852,CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC,0,0.28417668,9616 -252895,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl,0,0.30354482,8856 -252914,CCc1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.20315841,14051 -252924,c1nc(N2CCCCC2)c2[nH]cnc2n1,0,0.24748555,11474 -252929,COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.5288555,3135 -252973,CCOc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1,0,0.5752226,2472 -253025,CCc1nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.1573486,17264 -253031,CCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1,0,0.11976629,19946 -253063,CC1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC(C)O1,0,0.31595662,8346 -253065,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.251941,11216 -253072,O=C1CC(c2nc3ccccc3[nH]2)CN1Cc1ccccc1,0,0.294634,9180 -253074,CCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1,0,0.2397486,11912 -253078,CC1=C(C(=O)OCC(C)C)C(c2ccccc2Cl)NC(=O)N1C,0,0.30951837,8616 -253100,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5)CC4)sc3n2)cc1,0,0.6949558,1140 -253105,CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccccc3Cl)oc2C)n1,0,0.5916007,2258 -253110,CCOC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14540736,18098 -253125,CCCN(CCC)c1ncnc2nc[nH]c12,0,0.21093552,13530 -253128,COc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1,1,0.7993493,420 -253140,CCCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.5308775,3108 -253144,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)Oc1ccccc1,0,0.3085313,8661 -253220,CCCOC(=O)CC1C(=O)NCCN1Cc1ccccc1C,0,0.0942939,21613 -253229,Cn1c(NC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.14960623,17798 -253232,CCn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.2719071,10216 -253236,O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1,0,0.14261945,18302 -253246,O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.34644082,7263 -253248,CCn1c(SCC(=O)N2CCCC2)nc2c(c1=O)SC(C)C2,0,0.08709102,22005 -253263,CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.54126585,2939 -253279,Cc1ccnc(SCCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.0872224,22000 -253286,O=C1CC(c2nc3ccccc3[nH]2)CN1c1ccccc1F,0,0.35371414,7042 -253289,Cc1cccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.2679987,10395 -253292,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc2ccccc12,0,0.1143833,20325 -253313,CCn1c(=NC(=O)CSC(C)=O)sc2cc(OC)ccc21,0,0.20219707,14106 -253314,C=CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1,0,0.58393496,2374 -253317,COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12606364,19485 -253322,O=c1cc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.31796405,8262 -253328,CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C,0,0.327032,7925 -253336,CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.17352358,16090 -253340,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1,0,0.2796181,9819 -253342,CC(C)N(C(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.19729193,14416 -253361,Oc1c(C(c2cccs2)N2CCN(c3cccc(Cl)c3)CC2)sc2ncnn12,0,0.47848174,3997 -253364,CN(Cc1ccccc1)C(=O)CCn1c(=O)oc2ccccc21,0,0.14683488,17977 -253379,Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.12298967,19716 -253391,COc1ccc(C(=O)NCc2cn3c(C)csc3n2)cc1OC,0,0.19689156,14450 -253416,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=C)C,0,0.21998611,13032 -253417,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1C,0,0.15606532,17349 -253421,Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)no1,0,0.37705797,6329 -253432,COc1cccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)c1,0,0.3924854,5880 -253435,Cc1cc(NC(=O)CSc2cn(C)c3ccccc23)no1,0,0.27931744,9836 -253437,CCCCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.37697598,6331 -253441,CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2,0,0.2714015,10240 -253445,CC(Oc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.13139151,19067 -253474,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1,0,0.14622478,18031 -253475,COC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.15039672,17737 -253489,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.366547,6622 -253497,COc1ccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)cc1,0,0.31749937,8281 -253506,CCCC(=O)NCCCc1nc2ccccc2n1C,0,0.1457119,18076 -253523,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)o1,0,0.1477083,17909 -253530,O=C(CSc1ncnc2c1oc1ccccc12)NCC1CCCO1,0,0.2013812,14154 -253537,COC(=O)Cn1c(=NC(=O)C2CC2)sc2c(C)cc(C)cc21,0,0.3492286,7179 -253539,Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.049609575,23338 -253562,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC(=O)N2,0,0.23640049,12103 -253601,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.19371592,14674 -253607,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.11339291,20402 -253611,CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2742838,10085 -253663,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1C,0,0.16650695,16605 -253677,Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12,0,0.66606605,1402 -253685,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1,0,0.32019448,8176 -253692,CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.1968412,14452 -253696,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.17506035,15987 -253701,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1,0,0.031967442,23505 -253707,CCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.5071334,3461 -253743,CCN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.13109685,19086 -253762,COc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1,0,0.20440349,13964 -253772,CCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.18798284,15072 -253777,Cn1c(=NC(=O)C2CC2)sc2cccc(F)c21,0,0.25624487,10993 -253789,Nc1ccc(OCc2ccccc2)cc1,0,0.38134077,6195 -253805,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C,0,0.2822191,9708 -253812,CCCCn1c(C(C)NC(=O)CC)nc2ccccc21,0,0.18509296,15282 -253824,CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.13157868,19050 -253825,CCN(CC)CCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C,0,0.48093086,3944 -253841,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)cc1,0,0.14731209,17936 -253847,CCC(C)Sc1nc2c(c(=O)n1C)SC(C)C2,0,0.26621234,10483 -253874,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCc1ccccc1,0,0.17004582,16355 -253876,Cn1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O,0,0.24538647,11598 -253880,COc1ccc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1,0,0.35363305,7044 -253892,CCOC(=O)C1CCN(C(c2cccc(F)c2)c2sc3nc(C)nn3c2O)CC1,0,0.31077474,8559 -253893,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCCC4)cnc32)cc1C,0,0.26193628,10717 -253900,CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.32791474,7895 -253904,Cc1cccc(Nc2ncnc3nc[nH]c23)c1C,0,0.39340892,5855 -253914,Oc1c(C(c2cccs2)N2CCC3(CC2)OCCO3)sc2ncnn12,0,0.12904206,19256 -253927,CCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22114535,12965 -253932,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,0,0.23585668,12128 -253941,O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1,0,0.31492326,8397 -253956,CN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1,0,0.15237008,17601 -253977,CCCCn1c(CNC(=O)CCC)nc2ccccc21,0,0.19763407,14390 -253984,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,0,0.21044013,13555 -253997,CC1CN(C(c2cccs2)c2sc3ncnn3c2O)CC(C)O1,0,0.12168269,19818 -254005,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.24921846,11373 -254007,Oc1c(C(c2ccc(F)cc2)N2CCc3ccccc3C2)sc2ncnn12,0,0.55900717,2700 -254042,COC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14659959,17995 -254052,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.23127232,12396 -254054,CCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.37468353,6399 -254063,CC(C)n1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22276576,12874 -254095,CCOC(=O)CSC(CC)C(=O)Nc1nnc(C(C)C)s1,0,0.16679236,16575 -254098,COc1ccc(CCNc2ncnc3nc[nH]c23)cc1OC,0,0.30023426,8975 -254113,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.21334466,13381 -254117,CC(C)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.10517725,20934 -254133,COc1ccc(C(=O)NCc2cn3ccsc3n2)cc1OC,0,0.14831683,17869 -254142,CN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1,0,0.2039428,13990 -254158,NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.20481873,13934 -254159,CCc1ccc(N(CC)c2ncnc3nc[nH]c23)cc1,0,0.36143112,6785 -254160,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2)c2ccccc21,0,0.13781917,18618 -254180,O=C(NCCc1ccccc1)c1cnc2sccn2c1=O,0,0.16112417,16998 -254185,O=C(Cc1ccccc1)NCCn1ccc2ccccc21,0,0.22660987,12649 -254199,COCCCNc1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,1,0.7024742,1090 -254203,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1,0,0.13826667,18585 -254204,CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1,0,0.19585882,14532 -254228,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCCCC2)cc1,0,0.28066224,9780 -254230,CCOC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1,0,0.1507149,17713 -254241,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.2988779,9028 -254286,COc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)SCC2,0,0.113751575,20372 -254289,CCCC(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.15482683,17443 -254336,COC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1,0,0.11916555,19987 -254347,COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.32360822,8047 -254348,CCCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.21177663,13479 -254353,CCC(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.34934455,7176 -254369,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCc1ccco1,0,0.18024035,15615 -254370,CCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.38881734,5980 -254383,CC1Cc2nc(SCC(N)=O)n(C)c(=O)c2S1,0,0.11446204,20319 -254398,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)(C)C,0,0.40804902,5477 -254412,CCCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0,0.22973073,12484 -254432,Cc1cc(NC(=O)CC(C)(C)C)nc2c1c(=O)oc1ccccc12,0,0.42669246,5044 -254446,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccc(F)cc5)CC4)sc3n2)cc1,0,0.4525385,4515 -254454,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.5745552,2489 -254476,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1,0,0.636262,1688 -254499,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CC(C)(C)C)cc12,0,0.17334735,16102 -254506,CCOC(=O)CCC(=O)N1CCNC(=O)C1,0,0.08501484,22098 -254525,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CC(N)=O,0,0.108181275,20749 -254545,COc1ccc2cc(CCNC(=O)C3CCCC3)c(=O)[nH]c2c1,0,0.19807994,14364 -254551,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SC(C)C3)cc1,0,0.27724886,9929 -254568,N#CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,1,0.30764034,8695 -254577,Cc1nc2sc(C(c3cccs3)N3CCOCC3)c(O)n2n1,0,0.14022954,18451 -254579,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCOCC1,0,0.035840187,23491 -254580,Cc1csc2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)n12,0,0.3552974,6990 -254609,N/C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)=N\O,0,0.5345612,3044 -254612,OCCN(Cc1ccccc1)Cc1ccc(F)c(F)c1,0,0.28150392,9735 -254632,O=C(/C=N\O)NCCCNCc1ccccc1,0,0.21249734,13422 -254637,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl,0,0.43653017,4839 -254647,Cc1ccccc1P(=O)(CO)c1ccccc1C,0,0.34022787,7494 -254658,COc1cc(-c2nc(-c3ccccn3)no2)cc(OC)c1OC,0,0.37644947,6354 -254666,O=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.22340496,12832 -254667,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1,0,0.612586,1940 -254670,CC(=O)NC(CC(C)C)C(=O)NC(=O)NCc1ccccc1,0,0.122244194,19769 -254679,COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.38675106,6041 -254681,COc1ccc(OC)c(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.1728497,16150 -254682,O=C(O)c1ccccc1SCC(=O)N1CCCCC1,0,0.08120803,22289 -254693,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1,0,0.12166792,19819 -254707,COc1cc(OC)cc(C(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.2767205,9955 -254738,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3)cc2)nc(OC)n1,0,0.22370638,12811 -254743,COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.28120288,9755 -254759,CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2,0,0.650195,1553 -254772,COc1cccc(CNC2CCCC2)c1,0,0.20509484,13913 -254780,NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.23278813,12289 -254785,Cc1cccc(NC(=O)c2cccnc2)c1,0,0.20440699,13963 -254808,COc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1,0,0.16797951,16501 -254814,Cc1occc1C(=O)Nc1ccccc1C(=O)O,0,0.100631796,21217 -254840,CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C,0,0.3302211,7819 -254873,CC(C)c1ncc(C(O)c2cccc3ccccc23)n1C,0,0.6058826,2051 -254881,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)O,0,0.1730488,16133 -254897,CC(C)OC(=O)CCC(=O)Nc1nc2ccccc2s1,0,0.25137734,11250 -254898,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06460842,22990 -254916,O=C(NCCc1ccncc1)C(F)(F)F,0,0.12950009,19216 -254937,C=CCn1c(C)c(C(C)=O)c(N2CCCC2)nc1=S,0,0.22411023,12796 -254950,COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC,0,0.6506605,1548 -254955,C=CCc1ccc(OCCOCCNCCOC)c(OC)c1,0,0.1826446,15439 -254960,Cc1ccccc1N(CC(N)=O)S(C)(=O)=O,0,0.106633596,20845 -254975,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2,0,0.4251601,5080 -254998,CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.087775245,21971 -255003,S=c1nc(-c2cccc(Br)c2)[nH][nH]1,0,0.29761317,9073 -255022,Nc1cccc(C(=O)Nc2ccc(N)cc2Cl)c1,0,0.36144605,6784 -255040,Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1N,0,0.5087455,3434 -255051,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11002062,20619 -255055,COC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC,0,0.21095957,13527 -255063,c1cn(-c2ncnc3sc4c(c23)CCCC4)cn1,0,0.4027189,5615 -255083,CCCC(=N)C1=C(O)CC(CC(C)SCC)CC1=O,0,0.20358327,14018 -255085,O=C(O)C1CCCCC1C(=O)Nc1nccs1,0,0.18127209,15535 -255115,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O,0,0.15143068,17660 -255125,Nc1ccc2nn(-c3cccc4ccccc34)nc2c1,1,0.70749795,1047 -255131,Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O,0,0.5356165,3024 -255132,COc1ccc2c(C)cc(=O)oc2c1C,0,0.39747974,5749 -255148,CCOC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1,0,0.25306472,11147 -255172,CCOC(=O)COC(=O)c1ccc(O)cc1,0,0.20228614,14101 -255203,CCN(CC)CCOc1ccc(Br)cc1,0,0.30213162,8912 -255215,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.2242721,12787 -255223,COC(=O)C(CC(C)C)NC(=O)c1ccc(F)cc1,0,0.18187194,15494 -255225,CCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1,0,0.1812064,15538 -255233,COC(=O)Cn1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.19552495,14556 -255263,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1F,0,0.28118497,9756 -255286,CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1,0,0.16423936,16749 -255305,Cn1c(CNc2ccccc2)nc2ccccc21,0,0.31768146,8272 -255315,COC(=O)c1ccc(OCC(O)CN(CC(C)C)CC(C)C)cc1,0,0.21645151,13219 -255323,CCOC(=O)c1nc(N)sc1C(=O)OCC,0,0.13572814,18759 -255330,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.24507381,11611 -255336,CCOC(=O)Cc1cnc(NC(=O)c2ccccc2)s1,0,0.3195561,8203 -255341,CC(=O)NCCOC(=O)Nc1cccnc1,0,0.12970775,19205 -255342,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)CC1,0,0.14604113,18050 -255346,COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.07604867,22560 -255358,C=CCn1c(C)c(C(C)=O)c(SC)nc1=S,0,0.22579005,12703 -255365,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(C(F)(F)F)c1,0,0.21550879,13269 -255371,C=CP(=O)(O)c1ccccc1,0,0.2650677,10550 -255380,COc1ccccc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.1238987,19638 -255381,COc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1,0,0.7471328,731 -255391,COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC,0,0.23980853,11908 -255418,O=CN1CCN(C(=O)c2ccccc2F)CC1,0,0.17082329,16313 -255424,O=C(CCSc1ccccc1)NC1CCCC1,0,0.1690909,16423 -255431,CCN(CC)CCn1c(=N)n(CCO)c2ccccc21,0,0.203925,13993 -255434,CC(=O)Nc1cccc(NC(=O)C2CC3CCC2C3)c1,0,0.16777945,16515 -255462,O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1,0,0.275189,10038 -255479,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Br)c1,0,0.2672038,10430 -255496,Clc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,0,0.3725491,6447 -255504,NC(=O)c1cccc2c3c([nH]c12)CCCC3,0,0.3304845,7805 -255506,COc1cc2c(cc1NC(C)=O)CCCC2,0,0.24802789,11439 -255519,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c(OC)c1,0,0.20916718,13639 -255536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O,0,0.19167149,14819 -255561,COc1nc(NCCC2=CCCCC2)nc(OC)n1,0,0.36148998,6780 -255582,COc1ccccc1NC(=O)C(C/C=C(\C)Cl)C(C)=O,0,0.20447455,13956 -255595,COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccc(Br)c1,0,0.24199286,11779 -255606,COc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.21031041,13567 -255617,CS(=O)(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.33655372,7625 -255619,CCCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12,0,0.4161978,5283 -255633,COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(OC)c1,0,0.73058665,853 -255648,CCC1CCCCN1Cc1ccc(OC)c(OC)c1,0,0.21960813,13061 -255681,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)cc3n2)cc1,0,0.5219921,3243 -255720,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1,0,0.11683575,20147 -255745,COc1cccc(C2=N/C(=C\N(C)C)C(=O)O2)c1,0,0.3097927,8598 -255747,COc1ccccc1N=C(C)C1=C(O)CSC1=O,0,0.404319,5565 -255748,CC1(C)CC(=O)c2cc(C(=O)N3CCN(CCO)CC3)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.27542928,10024 -255768,COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.08047385,22332 -255769,CCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1,0,0.76107967,650 -255786,O=C(CNC(=O)C1CCCCC1)NC1=NCCS1,0,0.058316126,23166 -255807,CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.13876683,18540 -255817,CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC,0,0.2245792,12766 -255829,CCC(=O)Nc1c(C)cc(C)cc1Cl,0,0.26181895,10725 -255841,CCN(CCC(=O)Nc1cc(OC)cc(OC)c1)Cc1ccccc1,0,0.30988324,8592 -255845,CCOC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.33544943,7662 -255855,O=C(NC(=O)c1ccccc1)OCC(F)(F)F,0,0.20433776,13971 -255857,Cc1cc(NO)nc(-c2ccc(Br)cc2)n1,0,0.50073636,3569 -255896,Cc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br,0,0.12802914,19329 -255903,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccco1,0,0.56298035,2647 -255921,CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.4543042,4474 -255928,COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1,0,0.1249015,19577 -255948,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1,0,0.16724673,16550 -255960,COc1cc(Br)c(CC(=O)O)cc1OC,0,0.26693356,10450 -255981,C=CCNC(=O)CCCc1ccccc1,0,0.16627459,16624 -255983,Cc1cccc(OCCNC(=O)c2ncn[nH]2)c1,0,0.109581724,20670 -255991,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1,0,0.24884026,11396 -256014,CCOC(=O)C1CCCN(C(=O)CC(C)c2ccccc2)C1,0,0.10253498,21085 -256041,COc1cc(N)ccc1Cc1ccc(N)cc1OC,0,0.5615833,2660 -256051,Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.40646923,5517 -256150,CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1,1,0.42127135,5170 -256155,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=Nc2ccccc2N1,0,0.24732614,11485 -256176,CC(=O)Nc1ccc(-c2cc(NC(C)=O)n(-c3ccccc3)n2)cc1,0,0.42178425,5156 -256180,O=C(Nc1cccc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.24055304,11872 -256203,CN(C)c1ccc(CN(C)C2CCCCC2)cc1,0,0.30393982,8840 -256204,COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,1,0.28144217,9740 -256208,CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2,0,0.33604237,7639 -256230,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1OC,0,0.25173873,11231 -256262,COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1,1,0.35821915,6909 -256270,O=C(NCCc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.23362952,12239 -256282,CCN(C(=O)c1cc(Cl)ccc1OC)C1CCCCC1,0,0.25639975,10984 -256286,O=C(O)CCCC(=O)Nc1ccccc1Br,0,0.14517786,18114 -256302,CC(=N)C1=C(O)CC(C)(C)CC1=O,0,0.18104555,15549 -256306,CCOc1nonc1C(=N)/C(C(C)=O)=C(\C)O,0,0.15022585,17752 -256307,O=C(CSc1ccccn1)c1ccc(F)cc1,0,0.2938647,9219 -256336,CC1(C)CC(=O)C=C(Nc2ccc(OCC(F)(F)C(F)F)cc2)C1,0,0.2042603,13975 -256349,CCCCOC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.08659906,22032 -256373,COc1cc(OC)cc(C(=O)N2CCCc3ccccc32)c1,0,0.399857,5693 -256384,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c[nH]n2c1=O,0,0.36570063,6652 -256395,CN(C)CCCOC(=O)c1ccc(Br)cc1,0,0.18453702,15328 -256398,C=C(Br)Cn1c(CCC)nc2ccccc21,0,0.2648245,10562 -256414,CC(C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.192429,14761 -256436,COc1ccc(NS(=O)(=O)c2cccs2)c(OC)c1,0,0.25926724,10857 -256457,COc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1,0,0.13621105,18733 -256466,CCc1c(C)n([O-])c2c([n+]1=O)CCC2,0,0.2223916,12899 -256468,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(OC)c1,0,0.27098057,10259 -256475,CCOc1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.27876976,9866 -256479,COc1ccc(CC(=O)N2CCOCC2)cc1OC,0,0.0628053,23043 -256491,COc1cccc(NC(=O)c2ccco2)c1,0,0.23218875,12332 -256492,COc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,1,0.122745916,19739 -256533,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1,0,0.14134178,18382 -256534,Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4C3=O)cccc12,0,0.26265606,10677 -256538,C=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S,0,0.233748,12234 -256540,COc1ccc(-c2noc(Cc3ccccc3OC)n2)cc1,0,0.40247485,5624 -256554,CCNc1nnc(-c2ccccc2OC)s1,0,0.26606402,10490 -256563,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cc(OC)ccc1OC,0,0.56049544,2676 -256585,Oc1cnn(-c2ccccc2)c1,0,0.22753365,12600 -256615,COc1ccc(C(=O)NCCSCc2ccco2)cc1OC,0,0.121389374,19842 -256623,CCC(CC)C(=O)NCc1ccccc1OC,0,0.17050071,16336 -256625,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.33724734,7595 -256635,CC(=O)c1cccc(NC(=O)C2CCCCC2)c1,0,0.20310703,14057 -256655,COC(=O)C(C(=O)OC)=C(/C=C/C=C/N(C)C)N(C)C,0,0.5864114,2336 -256672,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.09882663,21346 -256692,COc1ccc(Cl)cc1NC(=O)c1cccnc1,0,0.24256405,11748 -256701,CC(=O)N(c1ccccc1)C1SC(=O)N(c2ccccc2)C1=O,0,0.28592116,9553 -256702,COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC,0,0.24873598,11405 -256709,COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC,0,0.31629682,8331 -256737,CC(C)OCP(=O)(c1ccccc1)c1ccccc1,0,0.36300445,6728 -256789,COc1ccc(Cl)cc1N(CC(=O)N1CCC(C)CC1)S(C)(=O)=O,0,0.09820062,21381 -256803,Cc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.37653702,6352 -256814,CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br,0,0.15396188,17501 -256834,Nc1nonc1/C(=N/O)N1CCN(CCO)CC1,0,0.12818983,19321 -256850,O=c1cc(-c2ccncc2)oc2ccccc12,0,0.42425975,5102 -256851,CN(C)C=Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.7310581,843 -256856,CN(C)C(=O)COc1ccc2ccc(=O)oc2c1,0,0.12402828,19629 -256874,COc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.18048014,15599 -256903,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1,0,0.16652648,16602 -256911,O=C(O)COc1cccc(NC(=O)c2ccccc2)c1,0,0.17884521,15721 -256927,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.24961878,11345 -256934,CC(C)N1CCC2(CC1)NC(CO)(CO)CO2,0,0.23261303,12302 -256940,CCN(CC)C(=O)C1CCCN(Cc2cccc(F)c2)C1,0,0.13159971,19049 -256941,CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1,0,0.36940458,6535 -256945,Cc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCCC4)cc1,0,0.45145267,4536 -256946,O=C(O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.15470389,17451 -256953,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.24686338,11510 -256960,CCOC(=O)C1CCCN(C(=O)c2ccco2)C1,0,0.09933003,21307 -256967,CCCCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.20589906,13856 -256980,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.15169191,17639 -256997,Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.20627256,13827 -257011,CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.22388671,12803 -257021,CC12CCC(C(=O)N3CCCCC3)(CC1=O)C2(C)C,0,0.18403134,15356 -257031,Brc1ccc(-c2nc(-c3ccccn3)no2)o1,0,0.22807585,12571 -257033,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1,0,0.16679783,16574 -257034,CCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC,0,0.0977896,21411 -257041,CCCNC(=O)c1ccc(SC)cc1OC,0,0.17043966,16340 -257068,O=C(CCCOc1ccccc1)N1CCCc2ccccc21,0,0.24281141,11734 -257111,N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2,0,0.629845,1750 -257123,COC(=O)c1cc(OC)c(OC)cc1N=CC1=C(O)CC(C)(C)CC1=O,0,0.31351277,8446 -257141,[O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1,0,0.45856276,4397 -257165,COc1ccc2c(c1)OC(O)(C(F)(F)F)CC2=O,0,0.38482353,6091 -257168,CC(=O)c1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.14388289,18206 -257176,CC(=O)C1(O)C(C)CC2C3CCC4CC(O)CCC4(C)C3=CCC21C,1,0.37419182,6410 -257192,CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,0,0.19111519,14864 -257193,CCCCOc1ccc(CN2CCC(O)CC2)cc1,0,0.27447978,10076 -257202,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC,0,0.41924435,5219 -257213,O=C1C(=O)N(CCCn2ccnc2)C(c2cccnc2)/C1=C(/O)c1ccc(F)cc1,0,0.11691398,20143 -257221,CCOC(=O)c1sc2nc(C)cc(C)c2c1N,1,0.6826883,1259 -257228,COc1ccc(OC)c(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.25399315,11100 -257232,CCN(CC)C(=O)Oc1ccc(NC(C)=O)cc1,0,0.1654304,16677 -257282,Cc1nc(C)c(C(=O)Nc2ccccc2)s1,0,0.15010646,17767 -257287,CC(=O)N(CCCN(C)C)CCC(C)CCC=C(C)C,0,0.38935283,5964 -257292,Cc1ccc(F)c(NC(=O)C2CCCCC2C(=O)O)c1,0,0.16172767,16937 -257293,CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.40579575,5528 -257298,CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,0,0.3609882,6808 -257300,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,0,0.21728185,13171 -257317,COc1ccccc1OCCSc1nc2ccccc2c(=O)[nH]1,1,0.48965347,3765 -257325,C=CCC1CCCCC12NC(=O)NC2=O,0,0.17648068,15890 -257331,Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1,0,0.13354136,18909 -257340,O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.30651426,8738 -257344,Cc1occc1C(=O)Nc1ccc2ccccc2c1,0,0.42530912,5077 -257354,CCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2,0,0.24956383,11351 -257378,O=C(O)CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13373767,18893 -257381,Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.46889523,4168 -257385,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1,0,0.30160493,8926 -257389,Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4,0,0.5945664,2214 -257402,O=C(Nc1cccnc1)c1ccccc1F,0,0.16892724,16432 -257422,NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.2808978,9770 -257424,COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC,0,0.21182641,13473 -257429,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1,0,0.32176676,8120 -257446,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.36651638,6624 -257461,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1,0,0.2063491,13824 -257467,CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12,0,0.09289378,21708 -257482,CCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC,0,0.16004087,17076 -257484,CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.20277406,14078 -257489,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,0,0.62453425,1809 -257520,CCOc1ccc(C(=O)COC(=O)CC)cc1,0,0.17039861,16341 -257525,COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)ccc1OC(C)=O,0,0.32010382,8180 -257527,CCOC(=O)NC(Nc1nnc(SCC)s1)(C(F)(F)F)C(F)(F)F,0,0.19136798,14841 -257552,O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1,0,0.27928898,9840 -257565,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.26535776,10533 -257572,O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)cc1,0,0.18400042,15359 -257575,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1,0,0.07652595,22535 -257581,CC(C)n1c(CCCO)nc2ccccc21,0,0.28477615,9592 -257606,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1,0,0.22582793,12700 -257611,O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1,0,0.4059742,5522 -257628,O=C(O)CCSCCC(=O)O,0,0.16080703,17023 -257686,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccsc1,0,0.49400377,3686 -257691,CCCNC(=O)c1ccccc1C(=O)NCCC,0,0.1821451,15480 -257692,CCCCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.10292566,21064 -257696,COC(=O)NCc1ccc(Cl)c(Cl)c1,0,0.21750769,13151 -257699,CCOC(=O)N1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1,0,0.13879,18537 -257700,Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br,0,0.36187238,6768 -257734,Nc1cc(N)nc(SCCOc2ccccc2)n1,0,0.30876237,8649 -257769,Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1,0,0.7030284,1086 -257780,COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)cc1,0,0.38218442,6172 -257784,CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.28940254,9403 -257788,CCC(C)SCc1nc2ccccc2[nH]1,0,0.2597639,10839 -257793,Cc1ccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc1,0,0.4284959,5002 -257833,COCn1c(-c2cccc(Br)c2)nc2ccccc21,0,0.55432487,2754 -257835,O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1,0,0.23738627,12048 -257837,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Cl)cc1,0,0.28530017,9578 -257839,CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.14445716,18174 -257840,O=c1cccc(-c2ccc(Br)cc2)o1,0,0.4666563,4212 -257844,CCCn1c(NCc2cccs2)nc2ccccc21,0,0.4068809,5502 -257862,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1,0,0.44671857,4627 -257869,Cc1ccc(NC2=CC(=O)CC(c3ccco3)C2)c(N)c1,1,0.55992335,2686 -257870,CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12,0,0.49172637,3727 -257871,CCN(CC)C(=O)c1cc2sc3ccccc3c2s1,0,0.48884737,3773 -257883,O=C1CC(c2ccccc2)CN1C(=O)c1ccccc1,0,0.2192147,13078 -257885,CC(=O)Nc1nc2ccccc2n1CCN(C)C,0,0.15378228,17513 -257887,CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1,0,0.1279536,19335 -257892,Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1,0,0.466535,4214 -257920,O=C(O)CCCCCNC(=O)c1cccc(Br)c1,0,0.121216185,19855 -257926,Cc1ccccc1C(=O)Nc1ccc(Br)cn1,0,0.373457,6428 -257934,Cc1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,0,0.20052195,14201 -257941,CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC)cc2)cc1,0,0.33117872,7776 -257965,NS(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.5335177,3061 -257976,O=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.20752925,13736 -257984,CCc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1,0,0.28992033,9381 -258000,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,0,0.35462707,7009 -258009,COc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.0983047,21377 -258014,CN1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)CC1,0,0.3198982,8187 -258038,CC(C)Oc1ccc(NC(=O)Oc2ccccc2)cc1,0,0.36897507,6548 -258044,COc1cc(CNc2ccccc2SC)ccc1O,0,0.42303646,5124 -258061,Cc1c(C(=O)N2CCCCC2)sc(N)c1C#N,0,0.102959864,21063 -258065,COc1ccccc1CNCc1cc(OC)c(OC)cc1OC,0,0.48117745,3941 -258066,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1,0,0.3631232,6725 -258086,COc1ccc(C(=O)NCc2ccccc2OC)c(OC)c1,0,0.21913888,13082 -258101,C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,0,0.77847487,531 -258129,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.11837308,20046 -258157,O=C(O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,0,0.1498911,17780 -258173,Cc1cc(C)cc(NC2=NC3(CCCCC3)N=C(N)N2)c1,1,0.400028,5685 -258196,CC(O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.07699251,22507 -258197,COCCNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.19739902,14406 -258214,CCN1C(=O)/C(=C2/C=CC=CN2C)OC1=S,0,0.30438933,8824 -258244,COc1ccc(C(=O)Nc2ccncc2)cc1OC,0,0.1557698,17376 -258249,CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)CC1,0,0.18264313,15440 -258255,O=C(CSCc1ccccc1)Nc1nccs1,0,0.17919326,15694 -258256,CC1CCCCC1N=CC1=C(O)CC(C)(C)CC1=O,0,0.23911344,11943 -258257,CC(=O)NCCSC(=O)c1ccc(F)cc1,0,0.18623485,15207 -258292,OC(c1ccccc1)c1nc2ccccc2s1,0,0.40402955,5572 -258302,CCn1ccnc1C(O)c1cccc(OC)c1,0,0.2575132,10936 -258307,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(O)cc1,0,0.44885802,4577 -258326,COc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.5411767,2940 -258333,CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21,0,0.48276156,3906 -258348,CCOC(=O)C(CCCOc1cccc(OC)c1)C(=O)OCC,0,0.2031647,14050 -258355,Cc1cc2nc(-c3ccc(NC(=O)C(C)C)cc3)oc2cc1C,0,0.60487556,2067 -258359,Cc1ccc(-c2n[nH]c(=S)n2C)cc1,0,0.24262871,11745 -258379,CCS(=O)(=O)c1ccc(S(=O)(=O)CC)s1,0,0.35578477,6978 -258409,CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1,0,0.18705867,15141 -258412,CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(C)Cc2ccccc2-3)S1,0,0.32084194,8154 -258416,CN(C)c1ccc(CN2CCCCCC2)cc1,0,0.279339,9834 -258419,N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23270187,12296 -258458,CCOc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.32119066,8139 -258461,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.19710605,14431 -258475,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccn1,0,0.24262062,11746 -258512,S=C(c1ccc(Cl)cc1)N1CCOCC1,0,0.19474477,14606 -258513,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1,0,0.34946698,7171 -258517,Nc1nc(SCc2ccc(Cl)cc2)ns1,0,0.3380148,7573 -258521,COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C,0,0.4052645,5542 -258538,COCCOC(=O)C1=C(C)NC(=O)NC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.40375277,5579 -258552,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)N2C(=O)CSC2=N1,0,0.3152994,8370 -258566,C=CCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.12976605,19200 -258571,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1,0,0.1853899,15260 -258577,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(Cl)cc1,0,0.19711432,14430 -258578,CCc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O,0,0.41815153,5238 -258582,CC(C)=CCC/C(C)=C/CC/C(C)=N/O,0,0.6070239,2042 -258584,COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1,0,0.09366394,21659 -258587,CCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.10187831,21127 -258591,CCCCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.098493375,21369 -258636,CC(CC(=O)NC1CCSC1=O)c1ccccc1,0,0.12631452,19471 -258640,COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC,0,0.26700923,10442 -258668,CC(C)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.24788064,11446 -258672,CCOC(=O)C1=C(C)NC(=O)NC1/C(C)=C/c1ccccc1,0,0.39797848,5735 -258673,Cc1ccccc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1,0,0.14970508,17792 -258684,CCOC(=O)C1CCc2nc3ccccc3c(=O)n21,0,0.12191199,19795 -258686,CCOC(=O)C1=C(SCC(=O)Nc2ccccc2)NC(=O)C(C#N)C12CCCCC2,0,0.29200825,9295 -258708,CCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC,0,0.35538396,6988 -258709,O=C(O)c1ccc(OC2CSC2)cc1,0,0.13766496,18628 -258731,COc1ccccc1N1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.33388984,7705 -258741,CCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.33847067,7563 -258743,CC(CC#CCN1CCOCC1)OCCC#N,0,0.17469941,16017 -258758,Cc1nc2c(=O)oc3ccccc3c2n1-c1ccccc1,0,0.35330102,7055 -258770,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccco1,0,0.2513882,11249 -258772,Cc1ccc(OCCOCCn2ccnc2)c(Br)c1,0,0.19601113,14516 -258775,COc1ccccc1-c1coc2cc(O)cc(O)c2c1=O,0,0.655779,1492 -258781,CCOc1ccc(/C(=N\O)C(C)NO)cc1,0,0.24727766,11487 -258782,COC(=O)N1CC(C)N(C(=O)OC)CC1C,0,0.16121875,16987 -258793,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.23658021,12092 -258803,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.13279569,18955 -258833,CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1,0,0.56310725,2646 -258834,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1,0,0.23945633,11924 -258858,Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21,0,0.1175889,20097 -258866,CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.0848304,22112 -258875,CCOC(=O)C1CCN(Cc2ccc(OC)cc2OC)CC1,0,0.1926379,14750 -258882,O=C(CC(c1ccccc1)c1ccccc1)NCCO,0,0.21766444,13141 -258884,COCCN(CCOC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,0,0.45256162,4513 -258901,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccnc1,1,0.33853665,7562 -258912,CCN(CC)C(=O)c1sc(N)c(C#N)c1C,0,0.23268,12297 -258915,COc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC,0,0.61003566,1980 -258951,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1,0,0.08999534,21854 -258953,CC(=O)Nc1ccc(OC/C=C(\C)Cl)cc1,0,0.31131464,8529 -258959,C/C(=C\C(=O)c1ccncc1)Nc1ccccc1O,0,0.29574096,9144 -258968,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1,0,0.28129306,9751 -258972,CSc1cccc(NC(=O)Nc2ccccc2)c1,0,0.3331057,7722 -258985,CCCCc1ccc(NC(=O)CC(C)=O)cc1,0,0.13282983,18952 -258988,COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2,0,0.49582228,3652 -258989,N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(O)cc1)CCCC2,0,0.7672937,606 -259018,Cc1ccc(C)c(OCCCCCn2ccnc2)c1,0,0.5213662,3255 -259023,CCn1c(C)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.19632503,14491 -259035,CCCC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.46168318,4327 -259063,C=CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.4285509,5001 -259064,CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.4521237,4523 -259074,CCCN(CCO)Cc1ccc(F)c(Br)c1,0,0.36659458,6620 -259075,COC(=O)COC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,0,0.22927767,12510 -259085,CC(=O)C1=C(N2CCCCC2)CCC1=O,0,0.16762605,16525 -259117,Cc1ccc(C(=O)NCCCC(=O)O)o1,0,0.11140716,20534 -259121,C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2,0,0.37312087,6433 -259123,COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1,0,0.49755535,3625 -259127,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1,0,0.14710496,17959 -259185,O=C(O)CCCC(=O)NCCCc1ccccc1,0,0.06704743,22913 -259203,Cc1sc2nc(SCC(=O)NCCO)n(C)c(=O)c2c1C,0,0.17178579,16252 -259209,CCC/C(=N\O)c1c[nH]c2ccccc12,0,0.34766254,7234 -259220,CC(NC(=O)COc1ccc(Br)cc1)C(=O)O,0,0.13320388,18931 -259221,CCCCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15434077,17476 -259235,COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.18251497,15454 -259260,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1O)C2=O,0,0.27649096,9972 -259264,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,0,0.34274477,7404 -259267,CCCC(C)C(=O)NCc1ccccc1OC,0,0.17742456,15812 -259279,O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.13865408,18548 -259296,CCOC(=O)C1SC2(C(F)(F)C(F)F)CC1(O)c1c(c(OC)c3occc3c1OC)O2,0,0.5463579,2861 -259300,CC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,0,0.20327857,14044 -259305,O=C(CCCOc1ccc(Cl)cc1)N1CCCCC1,0,0.2006457,14194 -259310,CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.75502574,687 -259316,COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19588667,14530 -259326,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1F,0,0.10327349,21048 -259334,CCSc1nsc(SCC)c1C(N)=O,0,0.15734181,17265 -259338,CC1CCc2c(sc(N)c2C(N)=O)C1,0,0.29117095,9336 -259339,CCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C,0,0.22079463,12981 -259343,COc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC,0,0.5144633,3338 -259351,O=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1,0,0.14481388,18149 -259369,CNC(=O)NC1CCCCc2sccc21,0,0.18497725,15294 -259383,Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1,0,0.2098029,13589 -259392,CC(C)=CCCC(C)N(C=O)C(C)CCC=C(C)C,0,0.63877255,1650 -259424,CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.22886713,12526 -259428,CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1,0,0.19928311,14296 -259463,CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.102563895,21083 -259484,O=C1C=C(O)CC(c2ccc(Cl)cc2)C1,0,0.4046946,5556 -259489,Cc1cc(-c2ccccc2)c(C#N)c(N)n1,0,0.5741297,2492 -259497,CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC,0,0.24595407,11559 -259506,Clc1nnc2ccc(-c3ccccc3)nn12,0,0.19708686,14435 -259514,CC1=C(C(=O)N2CCOCC2)C(c2cc(C)cs2)NC(=O)N1,0,0.099852614,21276 -259519,CCOC(=O)c1cnc(SC)nc1Nc1cccc(F)c1,0,0.34521607,7311 -259527,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1OC,0,0.32045308,8166 -259566,NC/C(=N\O)c1ccc(Cl)cc1Cl,0,0.2920425,9293 -259572,COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2=O,0,0.51535714,3331 -259583,O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21,0,0.6525744,1528 -259646,Nc1nnnn1/N=C/c1ccccc1OCc1ccccc1,0,0.34816372,7215 -259647,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Br)o1,0,0.24991104,11324 -259653,Nc1cc(Cl)c(N)cc1Cl,0,0.41506696,5310 -259668,O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCC1,0,0.09497659,21573 -259675,CCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.14767352,17912 -259696,O=C(Nc1cccc(Cl)c1Cl)c1ccncc1,0,0.31122902,8538 -259703,COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.29844478,9040 -259711,OCCn1c(CSc2nc3ccccc3n2CCO)nc2ccccc21,0,0.632476,1727 -259718,CP(C)(=O)CCC(=O)O,0,0.15093711,17700 -259738,COC(=O)CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.11292137,20422 -259744,COC(=O)c1ccc(/C=N\n2c(C)nnc2C)cc1,0,0.39923227,5710 -259745,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1,0,0.28966656,9392 -259764,COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.5478564,2838 -259768,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccc(O)cc1,0,0.6888249,1195 -259790,Cc1ccc(CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.2075277,13737 -259791,CCn1c(-c2ccccc2O)n[nH]c1=S,0,0.25694948,10957 -259799,COc1ccccc1OCCCCCc1c(C)n[nH]c1C,0,0.40672085,5507 -259810,CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C,1,0.57461196,2488 -259814,Cc1cc(F)ccc1NCc1ccncc1,0,0.29202276,9294 -259825,COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.10384752,21022 -259827,C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1,0,0.49599028,3649 -259871,S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.16658701,16595 -259886,CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.43978968,4762 -259901,Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C,1,0.47507077,4053 -259923,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.47637558,4035 -259963,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.3296232,7841 -259970,COc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,0,0.14730544,17937 -259975,CCCCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.16853113,16450 -259983,Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.24455972,11635 -260064,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.25645912,10979 -260082,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C,0,0.4253674,5075 -260096,N#CC1(c2cccc(Br)c2)C(=O)Nc2ccccc21,0,0.7106837,1022 -260097,CCOc1cc(C)nc(N2CCC(C(=O)NCC3CCCO3)CC2)n1,0,0.15067406,17717 -260103,Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21,0,0.19268125,14743 -260110,Cc1cccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)c1,0,0.43640926,4841 -260111,O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccc(F)cc1,0,0.34640613,7265 -260124,O=C(NCCNCc1ccccc1)c1ccco1,0,0.2326575,12299 -260125,COc1ccc([C@H]2CC(=O)C=C(c3cccc(C#N)c3)C2)cc1,0,0.56701285,2582 -260128,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1,0,0.100931644,21193 -260134,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)c(F)c3)C2)cc1,0,0.8478754,197 -260137,CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(F)cc1,0,0.17186752,16240 -260163,Cc1cc2c(SCC(=O)Nc3ccccc3O)ncnc2s1,0,0.6273974,1773 -260167,Cc1cc2c(=O)n(C)c(SCC(=O)NCC3CCCO3)nc2s1,0,0.14517537,18115 -260170,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc1S2(=O)=O,0,0.8329391,253 -260172,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.3363065,7631 -260182,O=C(Nc1ccncc1)C1CC(=O)N(c2ccccc2)C1,0,0.09588706,21523 -260185,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1,0,0.05356187,23269 -260192,COc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1,0,0.68138045,1268 -260209,CCc1ccc(CNCCNC(=O)c2ccco2)cc1,1,0.24617864,11543 -260214,Cc1c(F)cccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.19067064,14890 -260233,COc1cc(C(=O)NCCNC(=O)c2ccco2)cc(OC)c1OC,0,0.20967726,13601 -260236,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.49039325,3749 -260244,COc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1,0,0.5884653,2304 -260288,c1ccc(-c2cncnc2)cc1,0,0.1479456,17896 -260292,COc1ccc(-c2ccc(N)cn2)cn1,0,0.3527525,7069 -260293,c1ccc(-c2ccncc2)nc1,0,0.2463057,11537 -260305,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1,0,0.18652405,15180 -260306,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1,0,0.18652405,15181 -260311,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2,0,0.18068425,15578 -260322,CC(=O)N1c2ccccc2C2CCCC[C@H]21,0,0.20640285,13820 -260332,CC(NC(=O)c1ccco1)C(=O)O,0,0.146483,18005 -260340,CC(=O)N/C(=C/C(C)C)c1ccccc1,0,0.31651944,8319 -260363,COc1ccccc1N1C(=O)CC(c2ccccc2)CC1=O,0,0.313713,8437 -260366,CNC(=O)CC(CC(=O)c1ccccc1)c1ccccc1,0,0.30652225,8737 -260368,CCN(CC)C(=O)/C=C/c1ccccc1,0,0.45850173,4399 -260424,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.6663687,1397 -260426,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.34894925,7192 -260488,CN(C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1)C1CC1,0,0.1684495,16458 -260501,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CCCCC1,0,0.19678676,14457 -260510,CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1,0,0.15527873,17411 -260512,CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1,0,0.15435092,17474 -260516,Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.28191122,9718 -260532,CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.17439564,16036 -260541,O=C(O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3)c1ccc([N+](=O)[O-])cc1,0,0.29247022,9277 -260544,CC(C)(C)c1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1,0,0.38579094,6071 -260545,CCOc1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1,0,0.32469216,8011 -260550,C[C@@H]1NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]2(O3)[C@H]1OC(=O)c1ccc(C(C)(C)C)cc1,0,0.27396607,10104 -260555,COC(=O)c1ccccc1NS(C)(=O)=O,0,0.18298091,15406 -260565,CN1c2ccccc2-c2ccccc2S1(=O)=O,0,0.37996337,6231 -260615,Cc1cc2c(cc1C)NC1(C[C@H]3CCC(=O)N4CC[C@@H](C1)[C@@H]34)C(=NC(C)(C)CC(C)(C)C)N2,0,0.3894544,5961 -260627,O=C(N[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1)OCc1ccccc1,0,0.257527,10935 -260660,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.2631038,10650 -260701,CCCCOCC(O)CN1CCN(C(C)=O)CC1,0,0.11721507,20124 -260751,O=C(O)C1(c2cccc(Cl)c2)CCC1,0,0.2985331,9037 -260758,COC(=O)CSc1nc2ccc(NC(C)=O)cc2s1,0,0.28152242,9734 -260766,CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(C)on1,0,0.26063502,10790 -260769,CC1CCCN(c2ccc(C(=O)NCC3CCCO3)cn2)C1,0,0.124629766,19593 -260845,CC(Sc1nc2ccccc2o1)C(=O)O,0,0.2669093,10454 -260853,CCc1nc(C)cn1S(=O)(=O)c1cc(OC)c(C)cc1C,0,0.22484082,12749 -260857,COCCN(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.06614124,22947 -260862,Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.118215606,20058 -260867,CCC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.13766515,18627 -260877,Nc1nnc(-c2cccs2)s1,0,0.19216475,14780 -260887,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.12507251,19565 -260902,COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,0,0.2876549,9482 -260919,CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)cc(OC)c3)n2)cc1OCC,0,0.3075007,8699 -260927,CCC1(C)CC(=O)N(c2ccc(C(=O)O)c(O)c2)C1=O,0,0.06717717,22908 -260971,CCCCn1nnnc1SCC(=O)Nc1cccc(C)n1,0,0.12212581,19777 -260973,O=C(NCCC1=CCCCC1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.13967347,18488 -260974,CCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21,0,0.31199476,8500 -261012,CC(=O)NC(C(=O)NCC(N)=O)C(C)C,0,0.058001377,23172 -261034,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1,0,0.11829515,20052 -261061,Cc1cccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)c1,0,0.1678297,16510 -261067,CCCc1[nH]nc2c1C(c1ccccc1OCC)C(C#N)=C(N)O2,0,0.46054175,4354 -261077,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.28210407,9712 -261083,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.15917417,17144 -261097,CCNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1,0,0.20351562,14028 -261100,Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)no1,0,0.22295621,12860 -261102,Cn1c(CNC(=O)Nc2cccc(Cl)c2)nnc1SCc1ccccc1,0,0.31257012,8479 -261113,COc1ccc(C(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC,0,0.2519136,11219 -261155,Cc1nn(-c2ccccc2)c2nc(=O)n(-c3ccccc3)cc12,0,0.60111344,2123 -261169,CC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.29839852,9042 -261179,CS(=O)(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1c1ccccc1F,0,0.102218404,21104 -261185,COC(=O)C(C)Oc1ccc(=O)[nH]n1,0,0.09991647,21270 -261198,COc1cc(C)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,0,0.19128047,14845 -261200,CN1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.18431482,15347 -261215,Cn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1,0,0.22351515,12824 -261222,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1cccc(F)c1,0,0.50456166,3502 -261248,Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2,0,0.52772754,3154 -261255,COc1ccc(-c2nnc(SCC#N)o2)cc1,0,0.21974114,13055 -261275,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N1CCc2ccccc21,0,0.3322879,7752 -261288,CCOCCCNCC(=O)Nc1ccccc1N1CCOCC1,0,0.12594597,19493 -261292,O=C(O)C1NCCc2ccccc21,0,0.19497204,14589 -261302,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.12138477,19844 -261313,CCC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.13992296,18471 -261315,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1,0,0.41755915,5254 -261332,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc(Br)cc3)(C2)C1,0,0.14149919,18368 -261335,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NCCc2ccccc2)CC1,0,0.14256305,18308 -261340,O=C1CC(C(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1,0,0.14402984,18196 -261343,Cc1cc(C)n(-c2nnc(C)n2NS(=O)(=O)c2ccc(F)cc2)n1,0,0.16246161,16882 -261356,COc1ccc(C(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.28269246,9681 -261369,COc1cccc(-c2nnc(SCCC(=O)O)n2C)c1,0,0.09541972,21552 -261374,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,1,0.091269255,21788 -261406,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(C)cc2)cc1OC,0,0.121898346,19796 -261416,O=c1cc(CSc2nnc(COc3ccccc3)o2)c2ccccc2[nH]1,0,0.34853074,7208 -261434,CC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1,0,0.21931198,13074 -261442,Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1,0,0.20608833,13842 -261455,CCOC(=O)C(C#N)C(c1cccnc1)c1c(C)[nH][nH]c1=O,0,0.16000924,17078 -261477,Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1,0,0.3476522,7237 -261483,CCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1,0,0.34329695,7384 -261501,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.3674743,6603 -261522,CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccc(C)cc2)CC1,0,0.2881749,9456 -261532,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,0,0.26809135,10390 -261565,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17452991,16028 -261572,CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1,0,0.58699846,2326 -261580,CCCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,0,0.4382847,4791 -261588,O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1,0,0.21026917,13570 -261589,C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1F,0,0.36076793,6824 -261592,c1ccc2c(-n3cnnn3)cccc2c1,0,0.29722482,9089 -261614,COC(=O)c1oc2ccc(OC)cc2c1N,0,0.33406672,7699 -261632,CC(=O)Nc1ccc2nc(-c3cccnc3)[nH]c2c1,0,0.33483684,7678 -261668,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1,0,0.45977157,4374 -261669,COc1cccc(-n2c(SC)nnc2-c2cnccn2)c1,0,0.18263358,15443 -261680,CCC(CC)C(=O)Nc1nnc(-c2cccs2)s1,0,0.20156516,14140 -261690,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1OC,0,0.071985066,22720 -261702,COc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12,0,0.21226385,13445 -261721,Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.4336278,4893 -261726,CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12,0,0.1339348,18874 -261727,COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC,0,0.15683909,17304 -261754,O=S(=O)(c1cccs1)n1cccn1,0,0.19977677,14254 -261761,CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N,0,0.2930981,9251 -261762,O=C(COC(=O)c1ccco1)NCc1ccco1,0,0.09686759,21468 -261765,O=C(c1ccccc1Cl)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.34151453,7451 -261780,CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.15135196,17665 -261819,CN(C)c1ccc(-c2ccccc2)nn1,0,0.20349595,14029 -261851,CS(=O)(=O)Nc1cccc(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.3259602,7965 -261859,CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.08382446,22175 -261887,OCCCCNc1cccc2ccccc12,0,0.19659062,14471 -261915,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2Cc1ccc(F)cc1,0,0.2828367,9676 -261949,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1,0,0.11004626,20616 -261965,C=COCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21,0,0.41287795,5363 -261976,c1ccc(CSc2nnc(-c3cccs3)o2)cc1,0,0.21761332,13145 -261982,O=C(CCCOc1ccc(Cl)cc1)Nc1nncs1,0,0.2257396,12705 -262020,Cc1sc2ncn(CCC(=O)O)c(=O)c2c1C,0,0.20926203,13635 -262047,COCCNC(=O)c1c[nH]c2cc(OC)c(OC)cc2c1=O,0,0.19955799,14276 -262067,CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18703961,15142 -262071,COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.06621577,22942 -262118,Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1,0,0.2339318,12224 -262135,COc1ccc(CC(C(=O)Nc2cccc(F)c2)c2nn[nH]n2)c(OC)c1,0,0.19235243,14768 -262184,Cc1ccc2nc(Nc3nc(C)cc(C(F)(F)F)n3)nc(C)c2c1,0,0.711713,1008 -262202,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.1738957,16068 -262207,COc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C2CSC(=O)C2)c1,0,0.162915,16839 -262208,COC(=O)c1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.10205212,21115 -262224,CCCC(c1nnnn1C1CCCCC1)N1CCN(C2CCCC2)CC1,0,0.09695016,21462 -262239,CC(C)(C)NC(=O)COC(=O)c1snc(C(=O)NC2CCCCC2)c1N,0,0.17316404,16121 -262258,Cc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1,0,0.10917263,20696 -262263,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.17237443,16191 -262267,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1,0,0.14798048,17890 -262279,Cc1ccccc1Cn1c(C(C)O)nc2ccccc21,0,0.38618797,6062 -262283,COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)o2)cc1OC,0,0.15114328,17683 -262286,c1ccc(Cn2nnc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1,0,0.2748048,10057 -262300,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCOCC3)cc2c1,0,0.18706812,15140 -262306,CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1,0,0.34088743,7475 -262368,CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,1,0.33021832,7820 -262402,Cc1ccc2c(N)c(C)ccc2c1,0,0.59783554,2163 -262407,COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.11545019,20253 -262410,CCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C,0,0.42828637,5006 -262446,CCn1c(COc2ccccc2C)nnc1SCC(=O)OC,0,0.17243086,16183 -262480,CCn1c(=O)c(C(=O)NCCNCCO)c(O)c2ccccc21,0,0.29835483,9045 -262495,CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12,0,0.1695392,16388 -262498,Cc1cc(C)c2nc3c(c(C(=O)O)c2c1)CCC3,0,0.43321747,4902 -262503,CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)[nH]c1=O,0,0.31394055,8431 -262505,COc1cc(C)nc(OCCNC(=O)COc2ccc(Cl)cc2C)n1,0,0.3388993,7547 -262512,Cc1nc2ncnn2c(Nc2ccc3c(c2)OCCO3)c1C,0,0.47252938,4090 -262515,COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1,0,0.48778623,3798 -262520,COC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1,0,0.27373126,10115 -262528,CCCOC(=O)CCn1c(=S)oc2ccccc21,0,0.25150472,11240 -262546,CCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.22860095,12542 -262552,CN(C)S(=O)(=O)c1ccc2c(c1)C(CC(=O)O)OC2=O,0,0.1535501,17528 -262556,O=C(NC1CCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.52582294,3182 -262559,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.042954825,23426 -262561,Fc1ccccc1CSc1nnc(-c2cccs2)o1,0,0.2011928,14161 -262574,Cc1cc(=O)n2[nH]c(-c3ccc(F)cc3)cc2n1,0,0.39670387,5772 -262588,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccccc3F)C2)n1,0,0.18932225,14986 -262598,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.1592423,17141 -262657,CCOc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.15694988,17295 -262664,COCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)C,0,0.09792349,21403 -262711,CC1Cc2cc(C(=O)O)ccc2O1,0,0.113413855,20399 -262740,O=C(Cc1ccc(Cl)cc1)NCCN1CCCC1,0,0.15274969,17576 -262744,COC(=O)CC1Nc2ccccc2SC1=O,0,0.20883301,13663 -262757,CC(C)(C)c1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.5041316,3511 -262784,CCOC(=O)COc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.24174574,11792 -262803,COC(=O)c1ccccc1NC(=O)Nc1cccnc1,0,0.1864862,15185 -262826,Cc1cc(C)cc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1,0,0.4594063,4381 -262836,COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.412149,5386 -262844,Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2,0,0.08913601,21896 -262871,O=C(/C=N/O)CCCCCN1CCCCCC1,0,0.3396299,7520 -262875,CCC(=O)Nc1cc(C)c(NC(=O)CCc2ccccc2)cn1,0,0.14833176,17867 -262916,CC(C)C(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1,0,0.13426732,18853 -262929,CCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12,0,0.13238424,18988 -262953,CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,0,0.8527411,185 -262972,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccco2)cc1,0,0.43471426,4873 -262984,CCOC(=O)c1cc2ccccc2nc1C,0,0.32581255,7970 -262992,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccccc3F)ccc1=O)OCCO2,0,0.392577,5877 -263004,CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1,0,0.34589905,7287 -263012,CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.155448,17396 -263024,C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccncc1,0,0.09905,21330 -263031,Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1C,0,0.0933892,21669 -263034,CC(=O)Nc1cccc(-c2csc(NCc3ccco3)n2)c1,0,0.47406903,4066 -263036,COC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.49654728,3636 -263040,Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.23646961,12096 -263088,CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1,0,0.15952252,17118 -263096,O=C(O)CCCN1C(=O)NC2NC(=O)NC21,0,0.10155175,21147 -263122,O=C(O)CCC(=O)Nc1ccc(Br)cn1,0,0.13844208,18572 -263142,CCNC(=O)CC1SC(=Nc2cccc(Cl)c2C)N(C)C1=O,0,0.26357108,10626 -263143,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11137334,20536 -263145,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccnc1,0,0.52980804,3122 -263147,COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.34666947,7260 -263164,Cc1nc(SCC(=O)O)c2oc3ccccc3c2n1,0,0.41258886,5372 -263170,CCC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.12633747,19468 -263198,CCc1c(C)nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c1C,0,0.39285642,5870 -263207,COC(=O)c1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.49283642,3708 -263215,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1F,0,0.15567844,17383 -263241,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C,0,0.2704486,10279 -263243,Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c12,0,0.2355474,12149 -263259,COc1ccc(C(=O)N2CCSC2=S)cc1OC,0,0.2813249,9748 -263282,CCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccnc1,0,0.15613037,17346 -263293,CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.10354097,21035 -263308,CC(C)OC(=O)Cn1c(=O)sc2ccccc21,0,0.26294076,10660 -263310,O=C(c1cccnc1NCc1ccccc1)N1CCOCC1,0,0.11323892,20408 -263329,c1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1,0,0.38140556,6193 -263339,COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.31173077,8508 -263349,COc1ccccc1OCC(=O)Nc1ccccn1,0,0.13065213,19126 -263354,O=C(Oc1cccc2cccnc12)c1ccc(Br)o1,0,0.529261,3128 -263356,Cc1ccc(-c2noc(CN3CCC(C(N)=O)CC3)n2)cc1,0,0.09278962,21713 -263366,CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,0,0.18290195,15412 -263370,O=C(c1ccccc1)c1ccc2nc[nH]c2c1,0,0.3163598,8327 -263381,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1,0,0.4816006,3932 -263382,O=C(c1ccco1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.2453519,11601 -263400,CCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.1807078,15574 -263404,CC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.26218185,10704 -263425,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1,0,0.14908528,17822 -263432,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1,0,0.14392836,18204 -263440,CCc1oc(C(=O)O)cc1CN(CC)CC,0,0.24564017,11578 -263457,CCc1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.24878113,11403 -263478,Clc1cccc(Cl)c1COc1ccccn1,0,0.3758036,6372 -263479,O=C(c1ccc(F)cc1)N1CCC(O)(c2cccnc2)CC1,0,0.17191605,16235 -263483,CCCCCCc1c(O)c2ccccc2[nH]c1=O,0,0.5671701,2578 -263492,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1,0,0.3040831,8834 -263499,CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1,0,0.31647167,8323 -263503,CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.15282387,17573 -263509,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.17787561,15787 -263524,Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1,0,0.24040549,11883 -263526,CCOc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.2565608,10978 -263537,COc1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1,0,0.30046013,8966 -263544,CC(C)CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1,0,0.16693273,16566 -263548,COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC,0,0.511876,3390 -263554,O=C1CC(NCc2ccccc2F)C(=O)N1c1ccccc1,0,0.23505892,12174 -263562,COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1,0,0.21188931,13470 -263584,Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)N3CCOCC3)cc2c1,0,0.17515305,15983 -263594,COc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1,0,0.16115464,16991 -263598,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCC1CCCO1)c1ccco1,0,0.18569134,15242 -263599,CCOc1ccccc1NC(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1,0,0.37908664,6255 -263607,COCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O,0,0.067311086,22903 -263616,CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1,0,0.25012293,11316 -263620,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.16722165,16553 -263625,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.20733432,13746 -263631,c1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1,0,0.18562824,15245 -263636,C=COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.15035753,17740 -263640,O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1,0,0.06691903,22917 -263642,COC(=O)Cn1c(=O)sc2ccccc21,0,0.23046498,12448 -263645,Cc1ccc2c(c1)c(C)cc(=O)n2CCC(=O)O,0,0.2505623,11289 -263664,CCSC1=NCN(CCCC(=O)O)CN1,0,0.13678022,18695 -263675,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1,0,0.23922837,11934 -263694,CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2,0,0.18741636,15112 -263747,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1,0,0.27145523,10236 -263765,O=C(CCN1C(=O)CSC1=O)Nc1ccccc1,0,0.084776595,22115 -263781,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2OC)s1,0,0.13549289,18772 -263792,Cc1ccc(-c2nnc(CSc3nnc(C)s3)o2)cc1,0,0.12505217,19568 -263845,CCOc1cc(NC(=O)C2CCCO2)c(OCC)cc1NC(C)=O,0,0.22882125,12529 -263871,COc1ccc(Cl)cc1C(=O)Nc1nnn(C)n1,0,0.22291173,12864 -263902,COc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.18133579,15530 -263910,COCCCNC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.08370551,22184 -263914,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC,0,0.23288585,12279 -263937,CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C,0,0.3555178,6984 -263972,Cc1cccnc1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.1464744,18007 -264018,CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.17353015,16089 -264043,CCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.20180112,14126 -264049,CCOc1ccc2c(c1)N(C(=O)CN1C(=O)CCC1=O)C(C)(C)C=C2C,0,0.17060749,16328 -264050,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.08833527,21942 -264052,O=C(CN1C(=O)COc2ccccc21)N(Cc1ccccc1)Cc1ccccn1,0,0.18596254,15227 -264071,Cc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)cc1,0,0.28658864,9529 -264086,N=c1n(CCO)c2ccccc2n1Cc1ccccc1,0,0.39400798,5846 -264090,O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1,0,0.36104694,6804 -264117,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,0,0.6617541,1442 -264119,CC1CCCCN1C(=O)c1ccccc1NC(=O)c1ccco1,0,0.20693377,13776 -264143,Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)c(-n2cnnn2)c1,0,0.1812552,15536 -264153,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc1C,0,0.34851745,7209 -264176,CCOCCCNCC(=O)NC1(C)C2CCC(C2)C1(C)C,0,0.17062005,16327 -264184,NC(=O)C1(N2CCCCC2)CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.29078457,9349 -264189,Cc1ccc2cc(C)c(SCC#N)nc2c1,0,0.6239361,1818 -264203,O=C(N1CCOCC1)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.043314207,23422 -264204,Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,0,0.32560688,7974 -264209,Cc1ccc2c(c1)NCCO2,0,0.24372163,11676 -264226,CCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1,0,0.32126892,8134 -264234,CC(C)Nc1nc(NC(C)C)nc(N(C)C(N)=O)n1,0,0.19319357,14705 -264240,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.17323215,16113 -264259,COc1ccc(CSCCN)cc1Cl,0,0.26001188,10826 -264305,CC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.19851029,14346 -264354,CCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1,0,0.44394556,4679 -264355,Cc1cc(=O)n(CCO)c(O)c1C#N,0,0.27926686,9845 -264357,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccccc1,0,0.099933326,21266 -264369,C=CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.20531055,13900 -264387,COc1cc(NS(=O)(=O)c2cccc3nsnc23)c(C(=O)O)cc1OC,0,0.13775109,18621 -264407,Cn1c(CCCCCN)nc2ccccc21,0,0.45285508,4507 -264417,CCC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1,0,0.23922619,11935 -264423,CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC)c1,0,0.26256812,10681 -264426,CCCCC(=O)Nc1ccc(NC(=O)CCCC)nc1,0,0.122931436,19726 -264438,O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)NCc1ccco1,0,0.16054694,17040 -264446,CC(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.43133274,4948 -264488,CC(C)(C)C(=O)Cn1c[n+](N)cn1,0,0.16716437,16556 -264494,Cc1c(C)[n+](=O)c2c(n1[O-])CCCCC2,0,0.29601964,9135 -264496,Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1,0,0.5543883,2752 -264503,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1)c1ccco1,0,0.38245213,6165 -264517,Clc1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.30866897,8654 -264544,Cc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1C,0,0.1834544,15387 -264554,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.09944324,21304 -264559,CCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O,0,0.07864287,22429 -264561,Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.56431574,2629 -264578,Cn1c(=O)c2c(nc(N3CCCC3)n2CC(O)CO)n(C)c1=O,0,0.21620369,13233 -264608,CCOc1ccccc1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.3010653,8946 -264629,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.43639195,4842 -264635,CCOc1ccccc1NC(=O)CSc1nc2cccnc2n1C,0,0.3261164,7958 -264640,COc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.10375749,21027 -264658,CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1,0,0.21855538,13105 -264664,CCN(CC)CCn1c(NCc2cccc(OC)c2)nc2ccccc21,0,0.5273694,3160 -264666,CCCCOc1ccc(NC(=O)CSCC(=O)OCC)cc1,0,0.17185473,16242 -264691,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.093764335,21653 -264698,CC(=O)Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,0,0.1826921,15437 -264711,COC(=O)CCn1nnc(-c2cccs2)n1,0,0.10774471,20778 -264727,CCn1nnc(NC(=O)c2c(OC)cccc2OC)n1,0,0.17209858,16220 -264747,CCCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.08769619,21978 -264749,COCCn1nnnc1C(CC(C)C)N1CCN(c2cccc(OC)c2)CC1,0,0.15983997,17088 -264775,O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1)NCc1ccco1,0,0.3681852,6581 -264780,CCCc1cc(Nc2cccc(OC)c2)n2ncnc2n1,0,0.22967657,12489 -264797,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.15805916,17207 -264805,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.17128381,16282 -264811,N#CCSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.1558098,17373 -264818,CCc1cccc(C)c1NC(=O)C1=C(C(=O)O)CCCC1,0,0.06781396,22893 -264832,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12678881,19438 -264844,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.22499229,12742 -264849,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)c1,0,0.1387827,18538 -264856,COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.16603354,16639 -264876,CN(C(=O)c1ccccn1)c1nnc(-c2cccnc2)s1,0,0.3393362,7532 -264885,CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,0,0.15016744,17759 -264886,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1,0,0.26127133,10750 -264905,COc1ccc(CCNC(=O)C(C)OC(=O)c2ccco2)cc1OC,0,0.10400478,21005 -264914,CC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.20776343,13718 -264921,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.17521742,15975 -264949,COc1ccc(S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.3137535,8435 -264971,Cc1cnc(C(=O)Nc2nnc(C)s2)cn1,0,0.09741502,21434 -264991,C#CC1(O)CC(C)N(C)C(C)C1,0,0.26008874,10817 -265016,COC(=O)c1ccc2[nH]c(C)cc(=O)c2c1,0,0.2651005,10547 -265030,CCN(CC)c1ncccc1C(=O)NCc1cccs1,0,0.26161772,10733 -265038,COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O,0,0.45420346,4478 -265040,CC(=O)c1coc2ccc(OCC(=O)O)cc12,0,0.24115823,11824 -265082,CCn1nnnc1SCC(=O)NCc1ccco1,0,0.1263454,19467 -265091,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(F)cc2)N2CCCCC2)cc1,0,0.3106971,8564 -265127,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1,0,0.08502308,22097 -265154,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.10818442,20748 -265180,COc1ccc(C(C#N)N2CCCCCC2)cc1OC,0,0.18342406,15389 -265183,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.3866062,6049 -265193,CC(C)(C)NC(=O)CSc1ncnc2c1nnn2Cc1ccccc1Cl,1,0.38715178,6033 -265206,CCOC(=O)CC(=O)N1CC2(C)CN(C(=O)CC(=O)OCC)CC(C)(C1)C2=O,0,0.07228634,22709 -265207,Cc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.14904024,17825 -265218,COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)o2)cc1OC,0,0.15662262,17318 -265223,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1,0,0.35022882,7153 -265230,COc1ccc(OCC2CNC(=O)O2)cc1,0,0.16431138,16745 -265257,OCCN(CC#CC(O)(c1ccccc1)C1CCCC1)CCO,0,0.27814794,9897 -265290,CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C,0,0.26501477,10554 -265299,CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.094751395,21585 -265332,CCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1559688,17359 -265348,CCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.19488424,14593 -265354,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.43019146,4969 -265411,CCn1cc(C(=O)Nc2cccc(C(=O)OC)c2)c(=O)c2ccc(C)nc21,0,0.26245916,10688 -265441,CCN(CC)C(=O)Sc1cccc2cccnc12,0,0.24670258,11520 -265446,COc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1,0,0.15470421,17450 -265448,Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C,0,0.40091208,5667 -265463,O=c1cc(CNC2CCCCC2)c2ccccc2[nH]1,0,0.31689525,8306 -265484,Cc1ccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.12743038,19387 -265500,CCOc1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.32071155,8156 -265501,COCCCNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O,0,0.063455746,23025 -265519,O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(Cl)cc1,0,0.48870292,3781 -265540,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.26008597,10819 -265542,Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.30522314,8795 -265543,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cc1,0,0.20299505,14064 -265561,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1,0,0.36876115,6560 -265568,COc1cccc(-n2nnnc2SCC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.2780871,9898 -265598,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)n1,0,0.20585223,13861 -265635,COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC,0,0.26499283,10555 -265648,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1,0,0.3797036,6236 -265676,Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1,0,0.13847952,18567 -265678,Cc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.18467036,15315 -265686,C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC,0,0.19256052,14754 -265694,COc1cccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)c1,0,0.261868,10722 -265771,CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1,0,0.14365408,18220 -265773,O=C(O)c1coc2ccccc12,0,0.13088697,19105 -265822,O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2,0,0.64097023,1626 -265827,CCOc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.2027864,14076 -265832,CCOC(=O)c1nnc(-c2ccccc2)o1,0,0.15757638,17246 -265834,CCOCc1nnc(NS(C)(=O)=O)s1,0,0.19912745,14310 -265837,COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1OC,0,0.45446295,4472 -265846,Cn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.25741658,10941 -265857,Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1,0,0.32416892,8023 -265862,Cc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1,0,0.20056492,14198 -265876,O=C(O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1,0,0.14633127,18025 -265883,CCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1,0,0.58888495,2294 -265888,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.11322115,20409 -265933,COc1ccc(C(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCCO3)cc1OC,0,0.19162506,14824 -265965,CCOc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.10571281,20901 -265981,CC(=NCCCn1ccnc1)C1=C(O)c2ccccc2C1=O,0,0.25776327,10925 -266020,CCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.38084313,6207 -266027,CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1,1,0.58313024,2386 -266072,COC(=O)C1(CO)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19068247,14887 -266086,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1cccnc1,0,0.56053877,2675 -266092,Cc1c(C(=O)O)c2cc(O)ccc2n1-c1ccccc1,0,0.3687967,6557 -266094,CC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21,0,0.112741716,20435 -266097,CCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1,0,0.09185367,21757 -266125,CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21554904,13266 -266132,Cc1ccc(-c2nnn(CC(=O)NC3CC4CCC3C4)n2)cc1,0,0.10968144,20658 -266135,CCN(CC)CC(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1,0,0.11238872,20465 -266148,Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.263853,10606 -266156,Cn1c(=O)n(C)c2cc(C(=O)O)ccc21,0,0.103997655,21009 -266160,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC,0,0.16712241,16559 -266169,Cc1cc(C)cc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.44394717,4678 -266184,Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2,0,0.47911862,3983 -266201,Cc1ccc2nc(C)cc(OCC(=O)O)c2c1,0,0.31149498,8519 -266213,O=C(NCCN1CCOCC1)c1cccs1,0,0.15940757,17131 -266233,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1,0,0.2339664,12222 -266236,CC(C)(C)c1ccc(OCCn2ccccc2=O)cc1,0,0.5021024,3548 -266238,COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,0,0.16293913,16837 -266261,C/C(=N\O)C(=O)NCCN1CCCCC1,0,0.15620853,17341 -266269,COc1ccc(-c2nc(N)n[nH]2)cc1OC,0,0.24749984,11470 -266283,COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(C)=O)cc2c1,0,0.3867305,6043 -266305,CC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O,0,0.09391941,21641 -266314,Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C,0,0.1875849,15098 -266346,CCCCCc1c(O)c2ccccc2[nH]c1=O,0,0.38443655,6105 -266348,Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)N1CCOCC1)c1nnnn12,0,0.16473138,16721 -266366,CCOc1ccc2nc(NC(=O)COC)sc2c1,0,0.284255,9610 -266372,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1,0,0.2604062,10801 -266383,CCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.19568737,14543 -266386,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C,0,0.1496347,17796 -266389,Cc1nnc(N(CCC#N)CCC#N)s1,0,0.06050209,23110 -266431,CC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.19670136,14462 -266451,CCn1c(=O)c(C(=O)NCCN2CCCCC2)c(O)c2ccccc21,0,0.31226578,8488 -266454,Clc1ccc(CN2C3=NCCCN3c3ccccc32)cc1,0,0.70170796,1100 -266461,CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccoc1C,0,0.22389634,12802 -266476,Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1,0,0.27699023,9942 -266482,CC(C)NC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.25299022,11153 -266494,CCOC(=O)c1cc(C(C)(C)C)oc1CN,0,0.3310186,7787 -266524,O=C(Nc1ccc(F)cc1)N1CCOCC1,0,0.07453706,22607 -266526,Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)n1,0,0.3421495,7424 -266532,CCCc1[nH]nc2c1C(CCC)C(C#N)=C(N)O2,0,0.25851744,10890 -266534,CCn1c(NC(=O)c2cccs2)nc2ccccc21,0,0.341396,7454 -266536,COCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20647751,13814 -266539,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1,0,0.18257384,15449 -266545,CCCS(=O)(=O)N1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.41329733,5355 -266556,CCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.1507484,17710 -266562,COCCN1CC(=O)N(c2cccc(C)c2C)C(c2ccc(Cl)cc2)C1=O,0,0.15796526,17216 -266564,CC(C)Oc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.14619943,18033 -266575,CCS(=O)(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.1407785,18424 -266582,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,0,0.38811424,6001 -266583,CCCNS(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.09771553,21417 -266595,Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.13277048,18957 -266596,O=C(O)CCCC(=O)NCCc1ccncc1,0,0.057082932,23190 -266637,CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21,1,0.9482813,8 -266700,Cc1nnc(SCc2ccc(CC(=O)O)cc2)o1,0,0.11978674,19943 -266706,Cc1ccccc1N1C(=O)N(c2cccc(C(F)(F)F)c2)C2CS(=O)(=O)CC21,0,0.3916274,5903 -266728,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.13613501,18739 -266739,NCCN1CCN(CCN)CC1,0,0.15409116,17489 -266746,Fc1cccc(NCc2cn3ccccc3n2)c1,0,0.2671055,10438 -266770,CC(=O)N1CCN(c2ccc(NCc3ccc(C(C)C)cc3)cc2)CC1,0,0.3017269,8922 -266786,Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1,1,0.8194098,317 -266808,Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)o2)cc1,0,0.12806608,19327 -266809,C=CCN=C1SCC(=O)N1S(=O)(=O)c1ccccc1,0,0.13620318,18735 -266827,CCOCCCNC(=O)c1c(-c2ccccc2)noc1C,0,0.21392569,13341 -266834,Cc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1,0,0.13281152,18953 -266849,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.17038657,16343 -266855,O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1Cl,0,0.080636345,22322 -266860,Cc1nnc(NC(=O)CSc2ccccn2)s1,0,0.068760216,22849 -266877,COCCOCC(O)CN1CCN(c2ccccc2)CC1,0,0.14441667,18175 -266880,O=C(OCCN1CCCCC1)c1cc2ccccc2o1,0,0.21134122,13498 -266893,Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1,0,0.13792136,18610 -266902,Cc1nc(NCCO)c2nnn(Cc3ccccc3F)c2n1,0,0.27879816,9864 -266912,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2,0,0.18699622,15144 -266918,CC(C)Oc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.28648955,9533 -266943,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.21569243,13258 -266944,CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.1310033,19094 -266958,CCOC(=O)c1nc(C)[nH]c1C(=O)OCC,0,0.16875157,16441 -266965,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C,0,0.14018132,18456 -266972,CCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1OC,1,0.1503293,17741 -266974,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1,0,0.17313036,16122 -266985,COc1ccc(CNC(=O)c2csnn2)cc1,0,0.12673943,19440 -266991,COc1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.12596072,19492 -267004,Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.08856664,21925 -267045,CCCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2OC)CC1,0,0.29740623,9084 -267060,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.11170662,20509 -267062,COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.32236224,8095 -267080,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.047139406,23369 -267106,Cc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1,0,0.10710436,20818 -267115,CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)C,0,0.1501169,17765 -267126,CCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1,0,0.20428684,13972 -267128,CCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.2872775,9496 -267138,Cc1onc(-c2ccccc2Cl)c1C(N)=O,0,0.30891925,8640 -267145,COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1,0,0.6900755,1181 -267159,Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1,0,0.38064435,6216 -267183,O=S(=O)(c1ccccc1Cl)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.32407418,8027 -267199,CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1-c1cccs1,0,0.41621152,5282 -267205,CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1,0,0.14517364,18116 -267216,COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,0,0.5841944,2371 -267226,COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1,0,0.14600088,18055 -267228,O=S1(=O)N=C(SCCO)c2ccccc21,0,0.34330127,7383 -267237,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1,0,0.4712772,4119 -267244,Cc1ccc(C)c(CSc2nnc(-c3cccnc3)o2)c1,0,0.25394058,11104 -267248,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1cccc(OC)c1,0,0.12439645,19614 -267282,CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.386879,6037 -267292,CCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.34107408,7466 -267297,COCCCn1c(SCC(N)=O)nnc1-c1ccccc1,0,0.118853636,20011 -267311,COc1ccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1,0,0.46699262,4203 -267337,CCN(CC)c1nc2nonc2nc1N(CC)CC,0,0.33792645,7576 -267390,CC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.2108593,13532 -267392,COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1,0,0.19347644,14686 -267396,COc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1,0,0.27277339,10175 -267403,O=C(O)c1cc(-c2ccco2)[nH]n1,0,0.08169219,22272 -267434,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)c1ccccc1,0,0.32707214,7921 -267435,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)c1ccccc1,0,0.4280687,5010 -267438,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,1,0.18709712,15137 -267439,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.40363163,5582 -267461,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1,0,0.21223111,13447 -267468,C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)c1ccccc1,0,0.3580502,6918 -267480,Cn1cnc(C(=O)NCc2ccccc2)c1C(=O)NCc1ccccc1,0,0.23297167,12272 -267482,C[C@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1,0,0.43970442,4766 -267487,Cn1cnc(C(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.17120872,16287 -267541,O=S(=O)(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.27289182,10166 -267569,C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F,0,0.21566918,13259 -267576,C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19968894,14259 -267583,Cn1nnnc1Sc1ncnc2scc(-c3ccc(Cl)cc3)c12,0,0.8902729,78 -267619,CCC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O,0,0.7500364,715 -267631,CCOC(=O)c1cccc(N2CC3CNC(=O)C2(C(=O)OC)N3C)c1,0,0.16181135,16927 -267648,C=CCN1CCOc2ccc(C)cc2S1(=O)=O,0,0.17091236,16309 -267653,O=C1[C@H](Cc2ccccc2)NCC=CC[C@@H](c2ccco2)N1Cc1ccccc1,0,0.4520869,4526 -267665,CCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.5112129,3402 -267719,COc1ccc2cc(C3=CCCCC3)ncc2c1,0,0.6037218,2093 -267728,COc1cc2cnc(-c3ccccc3)c(-c3ccc(C#N)cc3)c2cc1OC,0,0.8767468,111 -267729,COc1cc2cnc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC,0,0.8770601,110 -267748,COc1cc2c(C#CCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.75245005,704 -267754,N#Cc1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1,0,0.5337171,3055 -267763,NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.22311412,12850 -267770,O=c1c2ccccc2nc2sc(Nc3cccc(Cl)c3)nn12,0,0.6085077,2010 -267771,O=c1c2ccccc2nc2sc(Nc3ccc(F)cc3)nn12,0,0.5319772,3089 -267774,CCC(=O)NC(c1cc(Cl)c2ccccc2c1O)C(C)C,0,0.42923135,4984 -267781,CC(=O)NC(C)c1cc(Cl)c2cccnc2c1O,1,0.48568997,3847 -267791,CCc1c(C2(O)CCCCC2)[nH]c2cnccc12,0,0.29491052,9168 -267815,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OC)c(F)c3)c2c1,0,0.9119431,42 -267825,O=C(O)c1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1,0,0.34595075,7284 -267836,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)cc4F)ccc3n2C)c1,1,0.62178,1846 -267853,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc(SC)cc4)ccc3n2C)c1,0,0.7747723,553 -267873,COc1cc2cc(CCCOC(=O)c3cccc(Br)c3)oc(=O)c2cc1OC,0,0.58171606,2402 -267902,COc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(F)cc3)c2cc1OC,0,0.8930599,69 -267903,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(C(F)(F)F)cc2)c1,0,0.8066075,384 -267925,COc1ccc(C(=O)OCc2c(-c3cccc(OC)c3)ncc3ccccc23)cc1,0,0.849846,193 -267926,O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1,0,0.77198476,574 -267965,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccccc1C(F)(F)F,0,0.54609615,2868 -267970,CCC[C@@H](O)c1cc2cc(OC)c(OC)cc2c(=O)o1,0,0.46509933,4253 -268016,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.6853795,1226 -268025,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)CCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.31851733,8240 -268064,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.12324664,19699 -268072,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.070590965,22784 -268080,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.14995441,17775 -268119,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.15426709,17481 -268130,C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.34944367,7172 -268131,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.14273311,18290 -268137,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.14308865,18266 -268139,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(CC3CCCO3)CC(=O)N12,0,0.17217097,16215 -268155,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1,0,0.34956595,7170 -268160,CCCNC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc2ccccc2n1,0,0.4881937,3790 -268164,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.19210784,14785 -268166,CCCNC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccccc1,0,0.22073607,12984 -268169,CCCNC(=O)C(Cc1cccc(OC)c1)NC(=O)c1ccc(C#N)cc1,0,0.12763502,19365 -268189,C#CCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.11001603,20621 -268206,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21,0,0.14229651,18322 -268240,CCOc1ccc(N)cc1,0,0.27366987,10119 -268260,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.17301318,16139 -268272,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C)cc1,0,0.113588326,20387 -268282,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(Br)cc1,0,0.121282645,19849 -268293,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.12155838,19826 -268297,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.18967237,14967 -268303,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.23022543,12462 -268305,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.16124304,16984 -268310,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.16599718,16642 -268313,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.21765332,13142 -268314,CCC(CO)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.61082727,1968 -268326,CCC(CO)Oc1cc(NC(=O)c2cccc(C)c2)c2ncn(C(C)C)c2c1,0,0.51375806,3347 -268328,CCC(CO)Oc1cc(NC(=O)c2cccc(OC)c2)c2ncn(C(C)C)c2c1,0,0.48176125,3928 -268337,CCC(CO)Oc1cc(NCc2cccc(C)c2)c2ncn(C(C)C)c2c1,0,0.6428369,1608 -268349,CCC(CO)Oc1cc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2c1,0,0.60640705,2049 -268350,CCC(CO)Oc1cc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2c1,0,0.7770168,540 -268359,CCC(CO)Oc1cc(NCc2cccc(O)c2)c2ncn(C(C)C)c2c1,0,0.6239279,1819 -268392,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N,1,0.27575716,10006 -268400,O=C(Cn1ccnc1)c1ccc(O)c(O)c1,0,0.17232114,16196 -268405,CCSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.25936997,10852 -268423,Cc1nc(SCc2nc3c(O)cccc3[nH]2)c2oc3ccccc3c2n1,0,0.5636059,2640 -268429,Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3cc([N+](=O)[O-])ccc3c2n1,0,0.44493422,4662 -268470,C/C=C/C(=O)N(CC)c1ccccc1C,0,0.43276188,4913 -268482,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.72080594,934 -268488,O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.8018713,408 -268498,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1OC,0,0.653844,1515 -268499,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Oc4ccccc4)cc3)C2)cc1OC,0,0.7730453,565 -268502,COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cn1,0,0.5024018,3541 -268512,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)c(F)c3)C2)cc1OC,0,0.7085071,1038 -268515,COc1ccc([C@H]2CC(=O)C=C(c3cc(C=O)ccc3OC)C2)cc1OC,0,0.58107024,2408 -268522,O=C1C=C(c2cc(F)ccc2F)C[C@@H](c2ccc(Cl)cc2)C1,0,0.78381914,507 -268523,COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1OC,1,0.73706675,797 -268529,O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.84386677,207 -268551,O=C(O)c1cccc(Sc2ccc(Br)cc2C(=O)O)c1,0,0.31823748,8249 -268560,O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,1,0.87851137,105 -268564,CC(C)OCCCNC(=O)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O,0,0.34186935,7438 -268576,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(-c3ccccc3)c(F)c1)C2,0,0.41806534,5241 -268594,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.1881789,15059 -268599,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.53258145,3079 -268600,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.17644773,15893 -268602,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.5203088,3267 -268607,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.61837673,1880 -268611,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.45217365,4522 -268619,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.10651668,20849 -268636,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.10794333,20770 -268639,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.28582847,9558 -268651,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.48196608,3923 -268655,c1ccc2ncccc2c1,0,0.25038055,11300 -268677,C[C@@]12C(=O)NCC(=O)N1[C@@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.42277122,5135 -268689,O=Cc1ccc(Cl)c(Cl)c1,0,0.41675198,5271 -268693,C=CCOC(=O)CCCCCCCC,0,0.23231128,12321 -268698,CC(C)OC(=O)Cc1ccccc1,0,0.24545175,11591 -268722,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,0,0.41018876,5440 -268741,CCNc1cc(O)ccc1C,0,0.21220165,13449 -268762,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,0,0.730821,851 -268779,CC1(C)CC(=O)C=C(c2ccc(I)cc2)C1,0,0.19043067,14910 -268788,CC1(C)CC(=O)C=C(c2cccc(CO)c2)C1,0,0.16245109,16884 -268798,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F,0,0.5796423,2422 -268805,COCc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.6282317,1764 -268806,COCc1ccccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.62230724,1836 -268833,C=Cc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.7847541,498 -268848,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1,0,0.69439346,1145 -268849,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Br)cc1,0,0.713846,986 -268863,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.64629966,1581 -268871,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.70419854,1079 -268874,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1,0,0.6927995,1156 -268881,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1,0,0.7467442,737 -268882,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1,0,0.70770913,1045 -268890,O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.59218955,2248 -268892,O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.6665872,1394 -268900,O=C(O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.17092498,16306 -268920,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,1,0.82051146,314 -268967,CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C(=O)O)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12,0,0.34624416,7272 -268974,C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12,0,0.25181085,11228 -269019,CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O,0,0.5077718,3451 -269025,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,0,0.50329936,3522 -269027,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,0,0.18436922,15343 -269059,NC(=O)C1CCN(c2nc(-c3cccc(Cl)c3)cs2)CC1,0,0.30175027,8920 -269060,NC(=O)C1CCN(c2nc(-c3ccccc3F)cs2)CC1,0,0.18632843,15196 -269061,NC(=O)C1CCN(c2nc(-c3ccccc3C(F)(F)F)cs2)CC1,0,0.28241873,9696 -269075,CC(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,0,0.3998939,5692 -269080,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21,0,0.7514326,709 -269088,COc1ccc(Cc2nnc(NC(=O)c3ccco3)s2)cc1OC,0,0.31889018,8222 -269089,CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F,0,0.10650194,20850 -269091,COc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)c(Cl)c3N2)cc1OC,0,0.35266063,7075 -269097,CCCC(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,0,0.19933961,14292 -269111,O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)Nc1cccc(O)c1,0,0.5000443,3582 -269113,CCS(=O)(=O)Nc1cccc(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.3282021,7884 -269118,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.1597683,17096 -269133,c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3,0,0.16015242,17069 -269184,COC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.13905157,18523 -269192,N/C(=N\O)C(Cc1cccs1)C(=O)Nc1ccccc1,0,0.17876759,15726 -269228,COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1,1,0.81014997,364 -269277,CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C,0,0.55553377,2738 -269281,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.23144604,12383 -269292,Cc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.549079,2815 -269298,O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1,0,0.34612155,7278 -269301,CCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1,0,0.34750447,7241 -269320,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.2374504,12045 -269347,Cc1ccccc1-n1c(=O)c2ccccc2n2nnnc12,0,0.31984654,8188 -269367,CCCCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C,0,0.5045104,3505 -269385,CCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CC,0,0.31305915,8464 -269390,CN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1,0,0.2633386,10637 -269394,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OCC)C2,0,0.2066192,13798 -269398,Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1,0,0.10884751,20713 -269417,COc1ccc(CN(C(=O)c2ccco2)c2ccc(Br)cc2)cc1OC,0,0.6771146,1302 -269424,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccc(C)c2C)cc1F,0,0.22376376,12810 -269425,CCCN1C2CCCC1CC(NC(C)=O)C2,0,0.1805197,15592 -269433,Cn1c(C(=O)OCC(=O)NCc2ccco2)cc2sccc21,0,0.18713331,15130 -269435,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1,0,0.49821627,3612 -269446,COc1cc2cnc(-c3ccccc3F)cc2cc1OC,0,0.7104408,1023 -269460,Fc1ccc2cc(-c3ccccc3)ncc2c1,0,0.60710514,2037 -269462,COC(=O)c1c(-c2ccc(OC)cc2)sc2ccc(OC)cc12,0,0.7481442,727 -269508,Nc1ccc(-c2cc3ccccc3c(=O)o2)cc1,0,0.706609,1054 -269511,Fc1ccc2cc(-c3ccccc3F)ncc2c1,0,0.6772127,1301 -269550,Cc1c(Cl)cnc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1Cl,0,0.2694743,10325 -269560,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1,0,0.1315023,19059 -269570,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.097854786,21408 -269577,O=C(CSc1ccc2ccccc2n1)NCCCN1CCCC1=O,0,0.08273031,22223 -269578,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.19652736,14474 -269592,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1OC,0,0.35156646,7114 -269609,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.16359575,16788 -269614,Cc1cc(Br)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c(Br)c1,0,0.09905226,21329 -269617,CC(NC(=O)c1ccco1)C(=O)OCc1cccc(C(F)(F)F)c1,0,0.18087769,15560 -269656,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(F)cc1,0,0.25431153,11077 -269684,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.23091047,12420 -269692,CC(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.058902133,23147 -269698,CSc1ncccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.07818958,22455 -269701,Cc1ccccc1S(=O)(=O)/N=C(/Nc1nc2ccccc2s1)c1ccccc1,0,0.732446,832 -269705,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN2CCOCC2)cc1OC,0,0.12034761,19906 -269707,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Br)ccc1O,0,0.13154048,19054 -269713,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C,0,0.21522371,13285 -269718,Cn1c(N)c(C(=O)COC(=O)COc2cccc(Br)c2)c(=O)n(C)c1=O,0,0.15988058,17085 -269724,Cc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.31082976,8557 -269734,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)c1,1,0.3881605,5998 -269737,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.19769908,14386 -269747,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)C1,0,0.13166086,19045 -269777,O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16152456,16957 -269794,COc1ccccc1CNC(=O)COC(=O)c1ccncc1,0,0.07952732,22381 -269799,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.20479144,13935 -269800,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccc(F)cc1,0,0.08452415,22135 -269805,COc1cc(C(=O)NCc2cccs2)ccc1OCc1c(C)noc1C,0,0.2779932,9905 -269817,O=S(=O)(Nc1ccccc1N1CCOCC1)c1c(F)cc(F)cc1Br,0,0.32839367,7878 -269828,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1,0,0.09335989,21672 -269894,COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.13161463,19048 -269930,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1,0,0.110152744,20612 -269936,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1,0,0.20664686,13794 -269939,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.0944403,21602 -269943,C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.19467735,14612 -269945,Cc1ccc(C)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.18911089,15004 -269959,O=C(COC(=O)c1ccccc1Cl)NC1CCCCCC1,0,0.12294214,19724 -269972,Cc1ccc(OCC(=O)N2C(C)CCCC2C)c([N+](=O)[O-])n1,0,0.09169372,21764 -269975,CC(C)CN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.18332215,15396 -269986,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(C#N)cc1,0,0.13628119,18729 -270022,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1cc(C)oc1C,0,0.11499571,20286 -270023,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.109898224,20627 -270029,N#CC1(NC(=O)COc2ccc(C(N)=O)cc2)CCCC1,0,0.11583953,20219 -270038,Cc1c(C(=O)NNC(=O)c2cccnc2)cccc1[N+](=O)[O-],0,0.16413438,16754 -270039,Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C,0,0.5540247,2759 -270044,CC(OC(=O)c1ccc(Br)o1)C(=O)NCC1CCCCC1,0,0.08763113,21982 -270046,CC(NC(=O)COc1ccccc1)C(=O)NCc1ccccc1Cl,0,0.11227585,20471 -270052,Cc1ccsc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.19356622,14681 -270087,CCCN(C(=O)CSc1ccccc1C(=O)O)C1CCS(=O)(=O)C1,0,0.047511674,23365 -270098,CC1(NC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)CCS(=O)(=O)C1,0,0.1774827,15811 -270114,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.07687346,22516 -270156,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)o1,0,0.19477661,14601 -270167,COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17296469,16143 -270180,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1OC(F)F,0,0.12538826,19534 -270190,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C)on1,0,0.159875,17086 -270206,O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCOc1ccc(Cl)cc1,0,0.12246774,19756 -270228,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cn2ccccc2n1,0,0.39784622,5741 -270234,CC(NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc(F)cc1F,0,0.09481553,21583 -270263,N#Cc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1,0,0.032312028,23504 -270267,CC1CN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC(C)O1,0,0.14129041,18385 -270272,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NCC1CCCO1,0,0.13119513,19076 -270275,COc1cc(CC(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.09821408,21380 -270279,Cc1cnc(C(=O)OCC(=O)Nc2cccc3ccccc23)cn1,0,0.1716034,16263 -270281,Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCCCC1C,0,0.22291644,12862 -270303,Cc1ccccc1SCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.157775,17230 -270305,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1F,0,0.11198691,20487 -270307,Cc1cc(C(=O)OCC(=O)N2CCOCC2)c(C)n1-c1ccccc1,0,0.07070084,22777 -270319,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13912696,18516 -270323,Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.09157415,21770 -270325,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccccc1,0,0.11190311,20493 -270327,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)N1CCCCC1,0,0.08878487,21910 -270360,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1,0,0.07838553,22443 -270366,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1,0,0.59832513,2155 -270368,CCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11365974,20381 -270386,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.25401622,11099 -270394,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1,0,0.14978091,17788 -270405,Cc1cc(C(=O)NN=Cc2c(C)[nH]c3ccccc23)c(C)o1,0,0.7322642,834 -270406,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1,0,0.16074671,17028 -270413,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.13969412,18485 -270419,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.274622,10070 -270426,COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC,0,0.17906024,15705 -270439,CN(c1ccc(OCCOc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1,0,0.6638993,1426 -270441,CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc(OCC)c1OCC,0,0.27083054,10265 -270448,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.12959069,19212 -270450,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.23047511,12444 -270461,COc1ccc(CCC(=O)OCC(=O)c2ccc[nH]2)cc1OC,0,0.11155203,20524 -270473,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.09206576,21745 -270489,COc1cc2ccccc2cc1C(=O)NC1CCC(C)CC1,0,0.2894137,9402 -270502,C/C=C/c1ccc(OCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.25348455,11127 -270504,Cc1nc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)cc1Cl,0,0.15073635,17712 -270516,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Br)cc2F)c1,1,0.5528054,2773 -270540,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)c1C,0,0.39267376,5873 -270543,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CSCc2ccccc2)c1,0,0.051022973,23310 -270546,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C1=COCCO1,0,0.13712059,18673 -270552,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3F)cc2)CC(C)O1,0,0.17623523,15909 -270553,CC1CCC(NC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.13048813,19145 -270560,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC1,0,0.085698985,22071 -270568,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1,0,0.18888837,15023 -270575,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)nc1,0,0.16263139,16864 -270581,CC(C)CCC1(C)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.15032835,17742 -270582,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(Br)cc1F,0,0.2065642,13801 -270599,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2c(C)cccc2C)cc1,0,0.24599825,11557 -270601,Cc1cc(C)nc(NNS(=O)(=O)c2c(F)cc(F)cc2Br)n1,0,0.32047507,8165 -270642,Cc1cnc(C(=O)OCC(=O)Nc2cccc(C)c2C)cn1,0,0.12712334,19413 -270648,CC(=O)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.107055604,20823 -270651,Cc1cnc(C(=O)OCC(=O)N2C(C)CCCC2C)cn1,0,0.13798495,18605 -270671,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.1597477,17098 -270677,CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.084247075,22153 -270686,O=C(COC(=O)c1cnccn1)Nc1cccc(F)c1,0,0.10505749,20941 -270704,CCOc1ccccc1C(=O)NCC(=O)N1CCC(C)CC1,0,0.08172262,22269 -270705,CC(Sc1nnnn1C1CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.12918119,19241 -270730,O=C(NCC(c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.25628462,10990 -270751,CON(C)S(=O)(=O)c1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1,0,0.16668475,16584 -270761,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.0818159,22262 -270768,COc1ccccc1N1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.17093,16304 -270777,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC2=NCCS2)C(C)C)c1,0,0.08811806,21953 -270782,CN(C)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)Nc2ccccc2)c1,0,0.07444505,22610 -270805,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.2864866,9534 -270812,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCC(C)(C)N1CCOCC1,0,0.10188546,21125 -270822,Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1,0,0.3127448,8469 -270823,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.24922644,11372 -270825,CC1CCCC(NC(=S)NC(=O)c2ccco2)C1C,0,0.25733545,10944 -270828,O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.2177207,13137 -270840,CCN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCCCC1,0,0.1434507,18237 -270856,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.15842684,17195 -270858,COc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1,0,0.11186154,20498 -270864,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.116797365,20151 -270878,Cc1cccc(NC(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)c1,0,0.5308736,3109 -270893,CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.17950837,15674 -270897,CN(Cc1c(F)cccc1Cl)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.0996827,21292 -270915,Cc1c(Cl)c(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,0,0.098941565,21338 -270954,COc1ccc(NC(=O)CN(C)CC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.1308224,19109 -270956,Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.13534006,18780 -270984,CC(=O)c1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.09860181,21361 -270987,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.05739044,23183 -270988,O=C(COC(=O)CNC(=O)c1ccc(F)cc1)NC1CCCc2ccccc21,0,0.042732943,23431 -270993,Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-n1cnnn1,0,0.4183518,5232 -271004,Cc1noc(C)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.368382,6574 -271014,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc(Cl)cn1,0,0.16597824,16644 -271018,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.4804305,3962 -271029,O=C(COC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09814179,21386 -271042,CCOc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)c1cccs1)C(C)C,0,0.10348535,21038 -271047,O=C(NNS(=O)(=O)c1ccccc1Cl)C1COc2ccccc2O1,0,0.24177824,11789 -271061,CSCCC1NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.09914387,21321 -271072,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1,0,0.13845012,18571 -271101,COc1ccc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1O,0,0.5776243,2445 -271103,COc1ccc(OC)c(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1,0,0.67533064,1319 -271111,COc1ccccc1N1CC(C(=O)NCC2COc3ccccc3O2)CC1=O,0,0.20658772,13799 -271126,COC(=O)C1CCN(C(=O)CN2C(=O)NC(CC(C)C)C2=O)CC1,0,0.04701304,23372 -271128,O=C(C1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21348618,13372 -271134,COc1cccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c1,0,0.08471908,22119 -271135,O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.09650095,21485 -271150,O=C(COC(=O)c1cc[n+]([O-])cc1)NC(=O)c1ccc(OC(F)F)cc1,0,0.18573356,15238 -271153,O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.07691512,22512 -271155,Cc1c(C(=O)OCc2nnc(-c3ccccc3)o2)oc2ccccc12,0,0.4103941,5436 -271164,COc1ccc(CNC(=O)C(C)OC(=O)c2cccc(N(C)C)c2)cc1,0,0.18978581,14956 -271182,CCc1sc(C(=O)NNC(=O)c2cncc(Br)c2)cc1C,0,0.38632667,6058 -271198,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10050627,21221 -271255,Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1F,0,0.25430393,11078 -271263,NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1,0,0.20947066,13616 -271280,O=C(COC(=O)c1ccccc1Br)NCC1CCCO1,0,0.07645961,22538 -271284,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2ccccc2)cc1,0,0.16001004,17077 -271295,O=C(OCC(=O)N1CCc2ccccc2C1)c1c(F)cccc1Cl,0,0.15901545,17153 -271320,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.10813578,20753 -271322,CCc1cccc(C)c1NC(=O)CSc1n[nH]c(N)n1,0,0.14238428,18319 -271330,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.116535194,20179 -271340,O=C(COC(=O)CNC(=O)c1ccccc1F)NC1CC1,0,0.029950097,23514 -271351,Cc1cnc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cn1,0,0.046576522,23378 -271357,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.5087591,3433 -271358,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.7641994,635 -271373,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.054934777,23236 -271374,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.17829055,15760 -271392,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.0500184,23332 -271408,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.11973876,19948 -271420,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,1,0.7546229,690 -271427,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.35118702,7127 -271428,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.12756862,19371 -271432,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,0,0.3489943,7190 -271434,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.26821467,10387 -271452,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.1118596,20499 -271454,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.68740076,1209 -271463,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,1,0.7546229,691 -271492,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.08247314,22237 -271498,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.3614489,6782 -271508,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.08247314,22238 -271541,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.089974605,21855 -271555,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.23470885,12193 -271572,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.086348295,22041 -271585,CC(C)(C)[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.45261022,4511 -271594,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.07583455,22566 -271608,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.09344963,21664 -271618,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.62638754,1787 -271627,O=C1N[C@@H](c2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.34668416,7259 -271629,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.1060545,20883 -271673,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.10372282,21029 -271676,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.10104465,21181 -271680,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.10372282,21030 -271682,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.07892088,22412 -271686,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.20068653,14191 -271691,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.28134716,9747 -271709,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.05510593,23233 -271723,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.2264565,12659 -271729,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.2264565,12660 -271732,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.6683336,1378 -271741,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.089974605,21856 -271750,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.8729672,120 -271753,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.5036674,3519 -271764,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.21403275,13332 -271768,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.2648168,10565 -271772,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.21403275,13333 -271784,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.23690893,12070 -271790,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.05276029,23284 -271796,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.2632452,10641 -271826,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.14601555,18053 -271828,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.17907663,15704 -271844,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.12819722,19319 -271851,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.25475845,11063 -271852,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.115364835,20264 -271867,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)S(C)(=O)=O,0,0.13213615,19009 -271872,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Cc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14273861,18289 -271885,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.31940916,8206 -271914,O=C1CCN(Cc2ccccc2)C=C1c1ccc(Br)cc1,0,0.587514,2319 -271923,CON(C)C(=O)CC1(CN(Cc2ccccc2)C(=O)OC(C)(C)C)CCCCC1,0,0.23313709,12263 -271927,Oc1ccccc1-c1ccn[nH]1,0,0.16800712,16499 -271934,Oc1ccccc1-c1cc(-c2ccccc2)n[nH]1,0,0.6110877,1964 -271951,COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,0,0.28234014,9699 -271957,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,0,0.4421573,4715 -271971,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.08402186,22165 -272010,COc1cc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc(OC)c1OC,0,0.87156606,125 -272063,COc1cc(C(=O)Nc2cc(C)ccn2)cc(OC)c1OC,0,0.35507864,6995 -272073,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.20009737,14232 -272142,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1,0,0.23953791,11921 -272143,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.26232788,10695 -272148,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O,0,0.14276049,18288 -272184,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.20762475,13729 -272206,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.10810909,20758 -272208,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2,0,0.13235483,18992 -272219,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.19037996,14915 -272232,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.14199233,18342 -272235,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.23348719,12246 -272248,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.27093306,10261 -272258,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11877434,20016 -272268,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20762475,13730 -272270,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.30441868,8823 -272271,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.11392419,20362 -272291,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.17839602,15751 -272299,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17295933,16144 -272349,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.17807738,15776 -272352,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.16502704,16703 -272355,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.15798093,17214 -272375,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13464773,18824 -272383,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12455399,19597 -272407,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.12819722,19320 -272410,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14588256,18066 -272420,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1930706,14714 -272426,N#Cc1ccc(C23OCCN2CCn2nc4ccccc4c23)cc1,0,0.27224213,10201 -272436,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.13398226,18872 -272437,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.1111644,20549 -272449,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.11163555,20515 -272450,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.14543216,18097 -272496,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.08971992,21865 -272516,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.12692168,19427 -272534,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.30702433,8713 -272537,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.16126175,16981 -272594,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cccs4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17215498,16217 -272637,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,0,0.22851537,12548 -272652,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.19236164,14765 -272659,Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1,0,0.7100494,1027 -272668,CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC(C)(C)N1,0,0.17883924,15722 -272670,COc1ccccc1S(=O)(=O)NCC(c1ccco1)N1CCCCC1,0,0.20833775,13685 -272691,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.5346416,3042 -272696,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3)cc12,0,0.47146776,4113 -272703,CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.11905491,19993 -272710,COCC(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.07248477,22702 -272745,COCCNC(=O)C(OC(=O)c1cccs1)c1ccccc1,0,0.16025952,17062 -272751,CCCCC(CC)C(=O)Nc1ccccc1C#N,0,0.11101477,20557 -272763,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.32239887,8092 -272772,CCOC(=O)c1c(NC(=O)CSc2nnnn2CC)sc(C)c1C,0,0.26275113,10670 -272793,COCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.09109809,21802 -272818,O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccc(F)cc2)CC1,1,0.44016516,4751 -272824,Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)n2C)c1,0,0.057902075,23173 -272874,O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ncccn2)CC1,0,0.26535326,10534 -272875,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc(F)cc1,0,0.17922981,15693 -272878,CCCNC(=O)NCCc1ccncc1,0,0.16527106,16686 -272890,COc1ccc2nc(C)[nH]c(=O)c2c1,0,0.33781752,7580 -272891,Nc1sccc1C(=O)c1ccc(Cl)cc1,0,0.4187779,5222 -272894,c1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.25800252,10911 -272895,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0.13562232,18765 -272902,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,0,0.63676864,1677 -272923,Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C#N)cc2c1,0,0.6561998,1487 -272940,CC(CN1CCOCC1)OC(=O)c1ccc2c(c1)OCCO2,0,0.2028415,14073 -272958,CCc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,0,0.25737864,10942 -272961,COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.18649556,15184 -272969,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1,0,0.7163347,968 -272987,Cn1nnnc1SCC(=O)NCc1ccco1,0,0.11160478,20518 -272988,CCc1nnc(NC(=O)CSc2nnc(C)n2CC2CCCO2)s1,0,0.08799571,21956 -272994,CCOCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.100036345,21257 -273019,O=C(NCC1CCCO1)c1c(O)c2ccccc2[nH]c1=O,0,0.24390996,11667 -273028,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16114797,16993 -273030,CCc1nc(C)ccc1OCC(=O)NCCCN(C)C,0,0.13684663,18691 -273055,COC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(OC)cc(OC)c1,0,0.14750624,17923 -273065,CCc1c(C)nc(N)n2c(SCC(=O)N3CCCC(C)C3)nnc12,0,0.030340653,23513 -273076,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O,0,0.21430852,13322 -273082,Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1,0,0.38438573,6106 -273106,CC(=N/O)/C(=N\O)c1ccc(C)o1,0,0.2505534,11291 -273126,CC(=O)Cc1ccccc1OC(=O)c1ccco1,0,0.1916388,14822 -273130,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,1,0.3382592,7567 -273131,Cn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12,0,0.2840472,9626 -273150,Cc1ccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.04734192,23366 -273154,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccco2)c1,0,0.058755327,23153 -273159,O=C(/C=N/O)NCCN1CCCCC1,0,0.29377145,9225 -273191,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.065940104,22952 -273206,O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccccc2N2CCCC2)cc1,0,0.19067127,14889 -273218,CC1(NC(=O)Nc2cccc(Br)c2)CCS(=O)(=O)C1,0,0.16103128,17002 -273219,O=C(NC1CCC(O)CC1)c1ccc(Br)o1,0,0.124326006,19618 -273225,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.17900775,15711 -273226,CSc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.08592767,22056 -273235,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.34282634,7399 -273239,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1,0,0.17824765,15764 -273245,CCC1CCCCN1C(=O)CSc1nnc(N)s1,0,0.0981648,21384 -273246,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1,0,0.39571652,5802 -273257,COc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.19600494,14517 -273258,Nc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1Cl,0,0.13531831,18784 -273263,Cn1nnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.24251002,11752 -273270,CC(=O)Nc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.6044226,2077 -273275,O=C(NN=Cc1ccc(OC(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.51208663,3382 -273277,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCC1,0,0.05042366,23323 -273293,NC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.054734163,23242 -273301,Cc1ccccc1-n1nnnc1SCC(=O)NC1CC1,0,0.114449725,20321 -273308,CCC(=O)c1ccc(OCC(=O)Nc2nc(C)cs2)cc1,0,0.19863367,14342 -273341,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCOCC1,0,0.20927885,13632 -273343,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1,0,0.34897342,7191 -273369,COc1ccc(OC)c(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.46296805,4299 -273376,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.15907978,17149 -273382,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cncc(Br)c3)ccc2OC)cc1,0,0.598539,2149 -273416,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1N,0,0.124701455,19589 -273419,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.12483981,19579 -273429,Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCCC(C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.05096093,23312 -273431,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1,0,0.102441505,21089 -273445,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1,0,0.14547874,18091 -273449,O=C(COC(=O)c1cccnc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.093426734,21665 -273451,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.16069402,17030 -273453,O=C(NNC(=O)C1CC1)c1ccc(F)cc1F,0,0.071130626,22751 -273456,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2,0,0.093802385,21648 -273460,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.123441905,19683 -273464,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14211987,18331 -273465,COc1cccc(OC)c1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.15732554,17267 -273478,O=C(COC(=O)c1ccc(Cl)cc1)NCC1CCCCC1,0,0.14055584,18436 -273486,O=C(COC(=O)c1cccnc1Cl)NC12CC3CC(CC(C3)C1)C2,0,0.19369347,14676 -273504,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccccc1F,0,0.081357636,22286 -273515,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCCCC1,0,0.18196537,15488 -273533,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.12622185,19474 -273534,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1cn2cc(Br)ccc2n1,0,0.27949122,9826 -273553,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCc1ccccc1,0,0.09397504,21637 -273569,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1c(Cl)cc(Cl)cc1Cl,0,0.20603731,13848 -273575,Cc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1,0,0.105222724,20932 -273577,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.092757456,21714 -273600,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.13246518,18982 -273607,O=C(COC(=O)C1CCCCC1)Nc1cccc(F)c1,0,0.080248155,22344 -273637,CCc1ccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.40531397,5539 -273661,CC(C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.12385895,19642 -273671,COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.058452662,23161 -273676,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.10026131,21239 -273701,CN(C(=O)COC(=O)c1cccnc1Cl)C1CCCCC1,0,0.12528557,19547 -273705,O=C(COC(=O)/C=C/c1ccccc1Cl)NCC1CCCO1,0,0.11799942,20072 -273722,NC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1,0,0.07894372,22411 -273734,CCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.5561021,2730 -273736,N#Cc1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.09410733,21626 -273754,O=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.2576763,10929 -273768,Cc1ccc(NC(=O)NC(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1,0,0.36356708,6710 -273772,CC1Cc2ccccc2N1C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.16750583,16537 -273773,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.130406,19151 -273775,O=C(Nc1nccs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.21277378,13410 -273784,COc1cc(C(=O)NC(=S)N2CCN(C)CC2)cc(OC)c1OC,0,0.19011968,14936 -273793,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Br)cc1,0,0.14485759,18144 -273803,O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(Cl)cc1,0,0.32820547,7883 -273804,O=C(COC(=O)c1cc2ccccc2cc1O)NCc1ccccc1,0,0.44417998,4676 -273814,CC(NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1,0,0.15793279,17220 -273819,O=C(NN=Cc1ccc(F)c(F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.43910015,4777 -273824,Cc1ccnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.08924127,21889 -273829,CN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1,0,0.07973979,22370 -273831,CCOc1ncccc1C(=O)OCC(=O)N1CCC(C)CC1,0,0.05995807,23123 -273833,O=C(OCC(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.06357808,23018 -273850,COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1,0,0.09816648,21383 -273915,CC(NC(=S)NC(=O)c1cccs1)c1ccccc1,0,0.27617663,9987 -273944,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17221385,16210 -273956,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1,0,0.19332872,14698 -273961,CC(=O)c1ccc(OCCCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.13655435,18708 -273968,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.11847893,20036 -273976,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Cl,0,0.30922338,8630 -274013,Nc1nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n[nH]1,0,0.27575654,10008 -274015,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C,0,0.081280634,22288 -274032,CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.08207639,22252 -274043,CCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.199071,14315 -274049,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(F)cc1F,0,0.12981656,19195 -274051,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.2677377,10406 -274068,Cc1ccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.0782288,22453 -274069,CC1CCCCC1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.14517353,18117 -274084,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCCc1ccc(F)cc1,0,0.10323741,21050 -274089,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCC1,0,0.0722726,22710 -274091,O=C(CN1C(=O)NC2(CCCC2)C1=O)NC(c1ccccc1)c1ccccc1,0,0.14883439,17835 -274095,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.3161872,8338 -274104,CCN(C(=O)CSc1nc(C)c(C)c(C)n1)C1CCS(=O)(=O)C1,0,0.09131551,21784 -274105,CN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.13537478,18779 -274128,C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F,0,0.12606396,19484 -274135,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccnc1,0,0.13739738,18649 -274137,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)c(F)c1,0,0.2072609,13754 -274144,Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1,0,0.24127987,11819 -274165,COc1ccc(C(=O)NCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.1609323,17010 -274166,Cc1cc(NC(=O)COC(=O)c2ccccc2NCCO)no1,0,0.14716674,17955 -274194,CC(NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1,0,0.048024505,23359 -274203,Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1,0,0.13837261,18575 -274210,CCN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,0,0.238672,11972 -274222,CC(C)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.25288463,11161 -274257,Cc1cc(=O)[nH]c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)n1,0,0.10540143,20917 -274269,CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccncc1,0,0.23474143,12192 -274280,Cc1ccc(S(=O)(=O)/N=C(/Nc2nc(C)cs2)c2ccccc2)cc1,0,0.466318,4219 -274281,CC(NC(=O)COC(=O)c1ccc[nH]c1=O)c1ccccc1,0,0.099546336,21299 -274285,CCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.22684877,12633 -274301,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCc1ccccc1,0,0.12473663,19584 -274311,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.12763183,19366 -274312,Cc1cccc(C(=O)OCC(=O)NC2CC2)c1O,0,0.082142584,22250 -274322,Cc1cccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C,0,0.18355767,15382 -274328,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.1257476,19505 -274335,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1,0,0.064641505,22989 -274338,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2C(C)=O)nc1,0,0.52478725,3202 -274346,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2F)cc1,0,0.19832838,14352 -274347,Cc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.07699046,22508 -274354,NC(=O)c1ccsc1NC(=O)CSc1n[nH]c(N)n1,0,0.13169521,19044 -274376,O=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.09810158,21389 -274390,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(CO)c1,0,0.33405164,7700 -274405,O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.103935555,21017 -274408,CC(NC(=O)c1ccc(Br)o1)c1ccc(-n2ccnc2)cc1,0,0.2233983,12833 -274424,Cc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)s1,0,0.13237691,18989 -274426,Cc1cccc(NC(=O)COC(=O)CN2CCCCCC2=O)c1C,0,0.052405417,23288 -274442,O=C(CSc1nncn1-c1ccccc1F)NC1CC1,0,0.09064287,21819 -274444,NC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,0,0.10402354,21004 -274449,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(C)ccc2C)CC1,0,0.09894979,21337 -274451,COc1ccccc1NCC(=O)NC(=O)NC1CCCCC1,0,0.123060934,19714 -274479,COc1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1F,0,0.14840388,17859 -274491,COc1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C,0,0.19626503,14493 -274509,CN(C)C(CNC(=O)CSC(=S)N1CCCC1)c1ccccc1,0,0.12126628,19852 -274516,COc1ccccc1C(=O)OCC(=O)c1ccc(CNC(C)=O)s1,0,0.14824806,17872 -274527,O=C(CSc1ncnc2sccc12)NC1CCS(=O)(=O)C1,0,0.093229756,21682 -274530,CC1CC1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.06346092,23024 -274539,COc1ccccc1CN(C)C(=O)COC(=O)c1ccc(Cl)nc1,0,0.1253029,19544 -274552,CCCCn1c(N)c(N(CC)C(=O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.052642643,23285 -274553,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.2683394,10382 -274567,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(=O)[nH]c1,0,0.2433153,11703 -274574,COc1ccc(Cl)cc1C(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1,0,0.11255863,20454 -274600,CCCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08541233,22083 -274605,Nc1nnc(SCC(=O)NNC(=O)c2ccccc2F)s1,0,0.09526343,21562 -274606,CCCCOc1ccc(C(=O)NNC(=O)c2cnccn2)cc1OC,0,0.15299313,17564 -274607,O=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F,0,0.5199761,3275 -274608,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.20759575,13731 -274611,O=C(CSc1nnc2ccccn12)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.119411565,19970 -274618,CC1CC1C(=O)OCC(=O)NCc1ccccc1,0,0.11179374,20502 -274625,COc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1,0,0.4406826,4740 -274631,CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11825566,20055 -274638,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.055115018,23232 -274645,Cc1cc(C)c(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1C,0,0.07567242,22574 -274652,CC(NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccccc1,0,0.099983625,21262 -274670,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1OC,0,0.17972821,15658 -274683,O=C(COc1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.2723286,10196 -274687,COc1cc(/C=C/C(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC,0,0.16158558,16949 -274691,COCC(C)n1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.11444657,20323 -274695,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1,0,0.06300212,23035 -274699,CCCCN(C(=O)CN(C)CC(=O)Nc1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07716334,22499 -274701,Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.11208453,20478 -274721,COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)CC1,0,0.18151663,15516 -274755,O=C(NCC(c1ccco1)N1CCCC1)c1sc2cc(F)ccc2c1Cl,0,0.6646631,1419 -274779,COc1ccc(C(=O)C(C)OC(=O)CNC(=O)c2ccco2)cc1,0,0.10971432,20653 -274782,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCc2ccccc21,0,0.14546472,18095 -274793,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31489912,8400 -274794,O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.40558293,5533 -274800,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1C,0,0.5652207,2617 -274804,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.38449305,6101 -274820,Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)n1,0,0.07825434,22451 -274830,COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CC2)cc1,0,0.042453155,23436 -274855,CCOC(=O)CN(C(=O)CSc1nnnn1C)c1ccccc1,0,0.111518525,20527 -274861,O=C(NCCOc1ccccc1F)C1CC(=O)N(Cc2ccccc2)C1,0,0.11523747,20266 -274870,Cc1cc(C(=O)NNC(=O)c2ccc(F)cc2)c(C)s1,0,0.24807957,11437 -274874,Nc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2F)ccc1Cl,0,0.119486295,19966 -274884,NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)nc1,0,0.12056034,19889 -274886,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.10644092,20857 -274909,CSc1cccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)c1,0,0.23679557,12078 -274924,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.19611263,14506 -274938,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)n1,0,0.3647211,6681 -274947,CCOc1ccccc1OCC(=O)Nc1cc(C)on1,0,0.20329401,14042 -274948,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCCc1ccccc1,0,0.04468325,23408 -274955,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O,0,0.43867332,4786 -274959,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1Cl,0,0.15758142,17244 -274964,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1F,0,0.19384538,14664 -274968,O=C(O)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1Cl,0,0.13341461,18918 -274981,CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.1813546,15527 -274984,Cc1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1F,0,0.19049415,14905 -275003,Cc1ccccc1OCC(=O)NNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.17707618,15844 -275012,Cc1cc(C)n2nc(SCC(=O)N3CCCC3)nc2n1,0,0.03968961,23470 -275022,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.116673015,20159 -275026,COc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.5675491,2572 -275059,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc(N2CCCCC2)cc1,0,0.18889213,15022 -275061,O=C(COC(=O)c1cccc(F)c1)NC(=O)NCc1ccccc1,0,0.23188432,12353 -275067,Cn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.20336719,14034 -275073,CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.11663725,20164 -275089,CC1(C)NC(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)C1=O,0,0.058869466,23148 -275097,CN(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.10368123,21032 -275100,CC(OC(=O)c1ccco1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.32815006,7886 -275112,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.099490896,21302 -275114,CN(CC1COc2ccccc2O1)C(=O)CSc1nncs1,0,0.11140219,20535 -275132,CC(=O)N1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1,1,0.28033206,9794 -275160,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccco1,0,0.19051106,14902 -275163,O=C(CCN=C1NS(=O)(=O)c2ccccc21)NCc1ccccc1F,0,0.15234591,17603 -275172,N#CCSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.21825254,13114 -275199,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C)cc2)c1C,0,0.26336363,10636 -275209,Cc1ccc(C(C)C)cc1OCC(=O)NCCCn1ccnc1,1,0.20406143,13986 -275213,COc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,0,0.07829227,22449 -275216,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1,0,0.22365971,12815 -275220,O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NC1CC1,0,0.06091108,23097 -275247,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.110812955,20569 -275259,CCOC(=O)C1CCCN(C(=O)COC(=O)c2cccs2)C1,0,0.078890175,22414 -275263,O=C(CCNC(=O)c1ccccc1Cl)NN=Cc1ccccc1[N+](=O)[O-],0,0.19781809,14376 -275266,O=C(COC(=O)c1ccccc1Br)NCC1CCCCC1,0,0.11753741,20103 -275270,COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1,0,0.37697494,6332 -275284,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,0,0.06450442,22994 -275288,COc1cc(C(=O)OCC(=O)NCC2CCCO2)cc(OC)c1OC,0,0.1137298,20375 -275302,CC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O,0,0.20613095,13835 -275332,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.09964211,21294 -275333,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.25595897,11008 -275335,C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)C2CC=CCC2C1=O,0,0.11295062,20420 -275340,COc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1,0,0.2389047,11958 -275351,COc1cc(C(=O)NNC(=O)CCOc2ccccc2)cc(OC)c1OC,0,0.1306041,19132 -275354,N#Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.113959014,20361 -275360,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.19196753,14797 -275389,COc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.16014138,17070 -275393,CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.108097896,20760 -275401,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1CCCO1,0,0.15500379,17430 -275407,COCc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.29361084,9231 -275416,CC1CC(C)CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)C1,0,0.09428661,21614 -275439,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1,0,0.07045691,22788 -275445,CC(OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)N(C)c1ccccc1,0,0.1479109,17899 -275446,Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.23898117,11950 -275458,N#Cc1ccccc1COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.14061156,18432 -275460,CC1CC(C)CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C1,0,0.035734,23492 -275465,COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c1,0,0.26540983,10531 -275471,O=C1CN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2N1,0,0.31673437,8314 -275503,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O,0,0.09130394,21786 -275510,COc1cc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1OC,0,0.12799992,19331 -275512,COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.18968754,14965 -275513,CC(OC(=O)/C(C#N)=C/c1ccco1)C(=O)N(C)c1ccccc1,0,0.36214215,6757 -275515,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.11448877,20317 -275520,Cc1cc(-n2c(C)cc(C(=O)CSc3nncn3C)c2C)no1,0,0.30786452,8688 -275527,Cc1cc(C)n(-c2ccc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)cc2)n1,0,0.5337324,3054 -275538,O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Br,0,0.38599944,6065 -275553,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)CNC1=O,0,0.082508974,22235 -275556,O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccccc1CN1CCOCC1,0,0.1966512,14466 -275568,COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)cc1,0,0.29222414,9287 -275584,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.13847323,18568 -275588,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC,0,0.15042518,17735 -275598,Cc1ccc(C(=O)O)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1019305,21120 -275629,Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.4778548,4010 -275642,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cl)cc1Cl,0,0.05226391,23290 -275643,CCC(=O)c1ccc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.21028362,13568 -275655,CC1CCCCC12NC(=O)N(CC(=O)Nc1nccs1)C2=O,0,0.0788838,22415 -275663,Cc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)C)CCCC2)cc1C,0,0.14718463,17951 -275670,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.16694929,16565 -275672,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccccn23)c1,0,0.13574754,18757 -275682,N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09868904,21353 -275697,Cc1cc(NC(=O)CSc2nccn2-c2cccc(F)c2)no1,0,0.09970718,21289 -275714,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1,0,0.033296343,23501 -275737,Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.24912614,11379 -275746,COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c(OC)c1,0,0.42500868,5082 -275761,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccccc1Cl,0,0.21440284,13317 -275766,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.16091071,17012 -275774,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O,0,0.7045258,1076 -275780,O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1cccc(F)c1,0,0.39245704,5881 -275788,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc(=O)[nH]c1,0,0.119862,19935 -275792,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.25110584,11262 -275807,COc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.17711471,15842 -275815,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.35170174,7110 -275829,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCCC1,0,0.10722145,20812 -275838,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.1158163,20222 -275848,CCCCCn1nc(C(=O)N(CC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.13612972,18740 -275855,CC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.07638013,22542 -275856,COc1ccc(NC(=O)CCOc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.15365252,17522 -275859,O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCc2ccccc21,0,0.1525846,17586 -275885,COc1cc(OC)c(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC,0,0.10325865,21049 -275908,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.11481037,20293 -275923,COc1ccc(CC(=O)OCC(=O)NC2CCCCC2)cc1OC,0,0.043710243,23418 -275924,COC(=O)c1cc(C(=O)OCC(=O)N2CCCCC2)cc([N+](=O)[O-])c1,0,0.10719582,20814 -275927,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCC3)c2)cc1,0,0.1609183,17011 -275934,CCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.20734896,13744 -275937,COc1ccc(CC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.15399356,17500 -275951,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.12655444,19456 -275960,Cc1nc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc(C)c1C,0,0.36920962,6539 -275965,CN1CC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.12736459,19394 -275966,CCCn1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.15671007,17312 -275986,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)cc1F,0,0.08406282,22161 -276004,COc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.08764872,21981 -276020,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12793441,19339 -276027,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.15687336,17301 -276030,NC(=O)c1ccsc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09381843,21646 -276038,Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cn1,0,0.11716421,20129 -276053,CC(NC(=O)COC(=O)C1CCCCC1)c1ccccc1,0,0.08378708,22177 -276054,Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.32362235,8045 -276059,O=C(COC(=O)c1cnccn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.10768829,20786 -276061,Nc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl,0,0.12583402,19501 -276063,CC(NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.07039059,22790 -276070,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F,0,0.07062563,22779 -276073,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.058693174,23154 -276098,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.67734927,1299 -276107,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(O)c(OC)c3)c2)cc1,0,0.5644286,2627 -276111,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)c1cccs1,0,0.14866143,17841 -276112,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C)cc1,0,0.1278397,19346 -276124,O=C(COC(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.08027061,22343 -276138,CN(C(=O)COC(=O)Cc1ccc(Cl)cc1)C1CCCCC1,0,0.1350817,18798 -276143,COc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1OC,0,0.20805158,13704 -276145,CC1CCCN(C(=O)COC(=O)COc2ccc(Cl)cc2)C1,0,0.04405476,23412 -276149,CC1CCN(C(=O)COC(=O)c2cc3ccccc3oc2=O)CC1,0,0.07845863,22437 -276155,CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc(Cl)cc1,0,0.121191315,19859 -276169,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.5476114,2845 -276174,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.04936451,23343 -276177,COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.082270004,22244 -276189,COc1ccc(CC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.057345595,23184 -276194,CSc1ccccc1C(=O)OCC(=O)N1CCCCCC1,0,0.09451491,21598 -276197,COc1cc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCCCC2)C(C)C)cc(OC)c1OC,0,0.07292865,22677 -276212,CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.2579827,10913 -276223,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-],0,0.14892407,17830 -276225,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.098926835,21339 -276227,COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.42664883,5045 -276231,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.26524156,10542 -276232,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1OC(F)F,0,0.17685162,15861 -276266,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.20978655,13590 -276279,Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(Br)cc2)cc1C,0,0.1401244,18458 -276281,O=C(Cc1csc(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.39203733,5894 -276298,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.106893905,20833 -276299,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCC1,0,0.14750084,17924 -276327,COc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.06360725,23013 -276339,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1C,0,0.11464809,20300 -276346,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc(C(F)(F)F)c1,0,0.11546597,20250 -276362,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1cccc(Br)c1,0,0.15529247,17409 -276370,Cn1cccc1C(=O)OCC(=O)NCc1cccs1,0,0.13419461,18856 -276389,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OC(F)F,0,0.20050964,14202 -276395,CCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.26420596,10593 -276416,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2=NNC(=O)CC2)c1,0,0.1805917,15583 -276425,O=C(OCC(=O)c1ccccc1Cl)C1=NN(c2ccccc2)C(=O)CC1,0,0.14710177,17960 -276431,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1,0,0.3097747,8600 -276454,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.22209659,12912 -276473,Cc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1,0,0.10149204,21152 -276489,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)s1,0,0.2360602,12118 -276492,COc1ccccc1CNC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.3050438,8800 -276494,COc1ccc(CC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1,0,0.24101916,11837 -276501,Cn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O,0,0.06670783,22930 -276511,Cc1cc(C)n2nc(SC(C)C(=O)N(C)C3CCCCC3)nc2n1,0,0.1332872,18928 -276515,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)cc3OC)c2)cc1,0,0.60895723,2003 -276523,COCC(C)n1c(C)cc(C(=O)COC(=O)c2cccn2C)c1C,0,0.1954364,14561 -276530,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.1851858,15275 -276564,CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13263778,18963 -276582,COc1ccc(CNC(=O)COC(=O)c2cc(C)nc3ccccc23)cc1,0,0.4121357,5387 -276587,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.09229736,21731 -276590,Cc1c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12,0,0.27973324,9815 -276600,CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(N)n(Cc2ccccc2)c1=O,0,0.2239588,12800 -276604,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,1,0.23733367,12051 -276623,O=C(CNS(=O)(=O)c1c(F)cccc1F)NC1CCCc2ccccc21,0,0.094341114,21609 -276660,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1,0,0.40278244,5611 -276673,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C,0,0.19334413,14695 -276684,CC1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)CC(C)O1,0,0.10191985,21121 -276709,CCc1cccc(CC)c1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.08752215,21991 -276710,CCOc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1OCC,0,0.21084826,13534 -276713,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCCC3)ccc1Cl)C2=O,0,0.10748827,20796 -276719,CCC1(CC)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.11370871,20376 -276741,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,0,0.5240376,3213 -276766,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24434121,11643 -276788,O=c1ccc2cc3ccoc3c(O)c2o1,0,0.44963527,4564 -276795,COC1=CC(=O)c2ccccc2C1=O,1,0.4807164,3955 -276812,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.14361772,18224 -276832,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.44488144,4663 -276872,COc1ccc(CN(C)C(=O)Cn2cnc3c(SC)nc(N)nc32)cc1OC,0,0.29299137,9253 -276877,COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.22006021,13027 -276932,COCCN(CCOC)S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.18430775,15348 -276934,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.11747221,20107 -276935,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCc2ccccc21,0,0.1247286,19586 -276937,CC[C@@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.14523502,18111 -276939,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCc2ccccc21,0,0.1247286,19587 -276943,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.1061638,20870 -276945,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@@H](C)CCCCc2ccccc21,0,0.12350942,19674 -276955,c1ccc2occc2c1,0,0.22891304,12525 -276957,OCCO,0,0.17964478,15664 -276972,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.14597303,18058 -276979,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1,0,0.27640098,9978 -277017,Cc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.22647232,12657 -277027,CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.20329416,14041 -277032,Cc1ccc(C(C(=O)NCc2ccco2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)o1,0,0.35268664,7074 -277033,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.47392055,4068 -277049,CCN(CC)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1,0,0.2649484,10557 -277056,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.10219003,21105 -277058,COc1ccccc1NC(=O)C(C)NC1(C)CCS(=O)(=O)C1,0,0.12159683,19822 -277066,CCOC(=O)c1ccc(S(=O)(=O)NCCNCc2ccccc2)cc1,0,0.2565897,10977 -277070,NCc1ccccc1CS(=O)(=O)N1CCOCC1,0,0.17542662,15954 -277081,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1,0,0.45627934,4433 -277084,COc1ccccc1NC(=O)C(C)N(C)CC(=O)Nc1cccc2ccccc12,0,0.14889583,17831 -277093,CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O,0,0.10614126,20873 -277104,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.41692808,5267 -277111,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0,0.39613587,5789 -277127,Oc1ccc2c3c1OC1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.58428746,2368 -277131,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C,0,0.32138768,8130 -277145,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.1992905,14295 -277148,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.23559299,12146 -277157,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.066216074,22941 -277174,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.30929783,8629 -277193,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(C)=O,0,0.10461678,20962 -277195,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COC,0,0.093832165,21644 -277198,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1,0,0.22145474,12945 -277200,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1,0,0.41221285,5384 -277204,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11272889,20438 -277215,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.10978204,20645 -277218,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.09795287,21398 -277225,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC,0,0.08454114,22131 -277232,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.1760096,15918 -277240,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19039583,14913 -277249,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.38762185,6019 -277250,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.2103176,13566 -277274,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.29935205,9017 -277284,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.13558717,18766 -277287,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1,0,0.211979,13467 -277290,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(C)=O,0,0.15527208,17412 -277300,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.2123092,13437 -277301,COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.19515643,14579 -277307,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1,0,0.16377471,16772 -277312,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.08561184,22075 -277316,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.093085036,21695 -277338,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)NC(C)C,0,0.14311074,18263 -277343,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11367656,20379 -277353,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)NC(C)C,0,0.13553011,18768 -277397,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1,0,0.082719505,22224 -277404,CCCC(=O)N1CCc2cc(-c3nc(N)sc3C)ccc21,0,0.5094329,3427 -277407,CSc1nnc(-c2cnccn2)n1C,0,0.18046646,15600 -277416,Cn1c(Nn2cnnc2)nc2ccccc21,0,0.16262546,16868 -277441,CCOC(=O)CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.23355682,12243 -277450,CCCc1cc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n2ncnc2n1,0,0.36761004,6599 -277465,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1,0,0.1515904,17648 -277475,O=C(Nc1ccccc1N1CCCC1)c1ccco1,0,0.30347657,8861 -277501,CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.106608845,20846 -277511,CC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1,0,0.21363118,13358 -277530,COc1ccccc1OP(C)(=O)Nc1ccc(C)c(C)c1,0,0.37009186,6524 -277531,Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.2428009,11736 -277540,COCCn1nnnc1CN1CCC(NC(=O)c2ccc(Br)cc2)CC1,0,0.13368267,18897 -277553,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.24072126,11857 -277589,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.40288737,5606 -277626,CCc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18230742,15467 -277629,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.13032132,19164 -277642,CC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(C)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.11222975,20473 -277644,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(C)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.13283117,18951 -277657,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1,0,0.17187001,16238 -277661,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.105049156,20942 -277676,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.09153516,21771 -277681,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.21683803,13195 -277690,CN(C)CCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.17544943,15951 -277692,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCCc1ccccn1,0,0.16522719,16691 -277697,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.112917334,20423 -277701,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCc1ccccn1,0,0.04091263,23457 -277726,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3C[C@H](OC(C)=O)[C@@H]2OC(C)=O)C1,0,0.3679839,6584 -277728,CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(C[C@@H](O)[C@@H]4O)C3[C@@H](OC(C)=O)C[C@H]2C1,0,0.33904684,7544 -277741,C[C@]12CC[C@H](O)CC1=C([N+](=O)[O-])CC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.47170255,4107 -277745,CC(C)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.6426507,1611 -277759,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(Cl)cc1,0,0.12273832,19740 -277761,COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C(N)=O)CC2)c(OC)c1,0,0.106715634,20842 -277772,CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C,1,0.78912556,473 -277787,COC(=O)Cc1[nH]nc2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2,0,0.3867731,6039 -277793,COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1,0,0.2519086,11221 -277794,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(C)cc2)c1,0,0.3499826,7157 -277796,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCC1,0,0.43302533,4906 -277813,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccccc3)n2)cc1OC,0,0.22216421,12911 -277816,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.1525145,17593 -277822,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.118152335,20062 -277831,CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1,0,0.39264077,5875 -277832,CCOC(=O)c1cnc2ccc(Br)cc2c1NCC(C)O,0,0.38315493,6147 -277835,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccc(OC)c1,0,0.13101935,19093 -277846,CCCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)CC1CCCO1,0,0.25411388,11092 -277861,C#C[C@]1(O)CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=C[C@H]3O,0,0.69492674,1141 -277864,C[C@]12CCC3C(CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)C1CCC2=O,0,0.3530113,7061 -277877,C[C@]12C[C@H](O)[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.61494315,1920 -277888,CC(=O)[C@@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.6346828,1705 -277901,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2NC(=O)CCC(=O)O,0,0.2927451,9268 -277916,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.048097942,23357 -277917,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.079375625,22395 -277918,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.079990454,22358 -277919,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.07843207,22440 -277925,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)n1,0,0.1737724,16075 -277943,CC(C)N(C(=O)CSc1nnc(NC(=O)C2CCC2)s1)C(C)C,0,0.114558056,20310 -277945,Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.13105123,19090 -277970,O=C(NCCc1ccccc1)c1ccnc(/C=N/O)c1,0,0.1797112,15659 -277972,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.29312792,9250 -277981,O=C(NC1CCN(C(=O)Nc2cccc(F)c2)CC1)C1CCCCC1,0,0.083045095,22209 -277982,CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.051237974,23306 -277983,CCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,0,0.12643576,19463 -277988,COCCCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.38703352,6034 -278022,COc1ccc2sc(NC(C)=O)nc2c1,0,0.3112953,8533 -278023,Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12,0,0.5373493,2989 -278032,O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1,0,0.15883993,17170 -278040,CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.21538508,13278 -278071,CC(C)n1c(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2ccccc21,0,0.4673526,4199 -278119,Brc1ccc(Oc2nsnc2N2CCOCC2)cc1,0,0.27551582,10020 -278128,CCOC(=O)CSc1cc(C)nc(NC(C)=O)n1,0,0.11830887,20050 -278144,CN(C)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.20488195,13929 -278150,O=C(NCc1ccccn1)c1c(Cl)cccc1Cl,0,0.18455145,15327 -278166,COCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1,0,0.15749852,17251 -278169,CC(c1ccccc1)n1cc(C(=O)NCCCn2ccnc2)nn1,0,0.1377439,18623 -278172,COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.17966148,15663 -278198,CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12,0,0.41248047,5377 -278199,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)N1CCCCC1,0,0.16739197,16543 -278223,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.16735014,16544 -278229,CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1,0,0.5865166,2335 -278230,O=C(O)Cn1ccnc1,0,0.15662257,17319 -278247,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.14499913,18129 -278253,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccccc2Cl)cc1,0,0.26063785,10789 -278259,COc1cccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)c1,0,0.14173037,18357 -278285,COc1cccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1,0,0.22455762,12767 -278288,CC(=O)Nc1ccc(OC(=O)N(C)C)cc1,0,0.15647815,17328 -278318,CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1,0,0.10924688,20690 -278352,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.22218083,12909 -278364,CC(O)CNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.25503978,11041 -278370,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.046216466,23385 -278377,COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.20743409,13743 -278389,CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3,0,0.6620045,1440 -278400,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1,0,0.19951427,14281 -278403,CCCNC(=O)NC1C(NC(=O)NCCC)N(C)C(=O)N1C,0,0.11261885,20449 -278411,Cc1ccc2nc(CCc3nc4ccc(C)cc4o3)oc2c1,0,0.62765163,1771 -278427,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0,0.21768676,13139 -278436,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],1,0.5877565,2314 -278484,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0,0.36369526,6707 -278485,C[C@H]1CCC/C=C/C2C[C@H](O)CC2[C@H](O)/C=C/C(=O)O1,1,0.5746896,2485 -278498,COc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.26685214,10458 -278515,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,0,0.14948528,17809 -278544,CC1=CC(C)C(COC(N)=O)(COC(N)=O)C(C)C1,0,0.1793164,15684 -278545,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.23689143,12071 -278548,Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1C#N,0,0.37335005,6430 -278580,CC(=O)CCn1c(=O)n(CCC(C)=O)c(=O)n(CCC(C)=O)c1=O,0,0.14290465,18280 -278598,CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1,0,0.18377188,15370 -278625,COC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21,0,0.22466995,12759 -278626,C#CCN1CC(C)/C(=N/O)CC1C,0,0.23687294,12073 -278638,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)cc1,0,0.35175866,7108 -278654,CCC(C)Nc1nc(OC)nc(N(C)C#N)n1,0,0.23492984,12180 -278658,O=C(O)C(c1ccccc1)C1(O)CCCC1,0,0.19813964,14363 -278662,CC(C)(/C=N/O)/[N+]([O-])=C/C=[N+](\[O-])C(C)(C)/C=N/O,0,0.63143325,1735 -278735,O=c1[nH]c(CN(CCO)CCO)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.654853,1501 -278773,CC(C)Nc1nc(NC(C)C)nc(N(C)n2cnnc2)n1,0,0.17419222,16047 -278774,Cc1nnc(Oc2ccccc2)c2ccccc12,0,0.41245213,5379 -278777,COc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.2633366,10638 -278779,O=C(CCC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCO,0,0.112939954,20421 -278787,CCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.63658017,1681 -278803,Cc1cc(C)c(C(=O)CN2CCOCC2)c(C)c1,1,0.26285607,10664 -278804,COc1ccc(-c2nc3n(c2Br)CCC3)cc1,0,0.46763945,4190 -278809,COc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.17974347,15656 -278816,CCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F,0,0.19209078,14787 -278820,CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1,0,0.6320504,1729 -278841,Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2,0,0.729836,860 -278866,CN(C)c1ccc(C=Nc2cnn(C)c2C(N)=O)cc1,0,0.40951082,5456 -278896,Cn1c(O)c(C(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.3498336,7160 -278920,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)c1ccccc1,0,0.26550534,10524 -278937,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl,0,0.36107156,6801 -278940,CCN(CC)P(=O)(/C(Cl)=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(CC)CC,0,0.2639451,10601 -278946,CC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F,0,0.50068676,3571 -278953,CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N,0,0.58226556,2397 -278961,Cc1cc(=O)[nH]c(SCC(N)=O)c1C#N,0,0.20662138,13797 -278967,CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N,0,0.7691602,592 -278975,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F,0,0.22706448,12621 -278991,CC(=O)Nc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1,0,0.63714194,1669 -278996,CCCCNC(=O)OC1CCS(=O)(=O)C1,0,0.10265733,21075 -279009,CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,0,0.3260895,7961 -279026,CN(CCO)C(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12005294,19923 -279039,Cc1nnsc1C(=O)Nc1ccccc1Cl,0,0.27802336,9902 -279051,CC(C)(C)C(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21,1,0.44816247,4598 -279056,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1,0,0.26549944,10525 -279082,CCOC(=O)CC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.1511222,17686 -279083,CCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl,0,0.3543946,7017 -279121,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.08427502,22152 -279123,CCOC(=O)c1c(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]c1=O,0,0.42292166,5129 -279168,CC(C)N1CCc2c(sc(N)c2C#N)C1,0,0.44144052,4726 -279185,COc1ccc(O)c(-c2c(-c3ccc(Cl)cc3)n[nH]c2C)c1,0,0.8446326,204 -279187,COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1,0,0.29588258,9139 -279222,N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1,1,0.6938837,1148 -279232,Cc1cc(Cn2ccnc2)c(C)cc1Cn1ccnc1,0,0.3039024,8844 -279233,N=c1n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl,0,0.40287158,5609 -279248,CCOC(=O)c1cnn2c1[nH]c(=O)c1ccccc12,0,0.22753881,12599 -279252,COc1cc(NC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC,0,0.30372673,8850 -279256,COc1ccc2cnn(-c3ccccc3C)c(=O)c2c1OC,0,0.39192334,5897 -279280,Cc1nnc(N2CCCCC2)c2ccccc12,0,0.33196956,7757 -279314,COC(=O)C(C)Sc1nnc(SC(C)C(=O)OC)s1,0,0.18409649,15353 -279351,CC(C)C(C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O,0,0.40670595,5509 -279356,NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O,0,0.10243859,21090 -279367,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2)n1,0,0.25856337,10887 -279396,C=CCNc1nnc(C)c2ccccc12,0,0.20655288,13803 -279398,O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Br)cc1,0,0.42909437,4987 -279409,CN(C)c1ccccc1C(=O)c1ccccc1N(C)C,1,0.34403652,7352 -279420,CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.19691908,14446 -279442,C#CCOC(=O)c1ccccc1C(=O)N(CC)CC,0,0.14480372,18151 -279453,CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.29709682,9095 -279469,CC1(C)CCN(Cc2ccccc2)C1CC#N,0,0.23849271,11982 -279518,CCn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O,0,0.1304677,19146 -279526,CCCCC1CCC(/C(N)=N/O)CC1,0,0.221317,12953 -279549,CCN(CC)Cc1cc(CC(C(N)=O)C(N)=O)ccc1OC,0,0.3064568,8744 -279568,CC(C)(C)S(=O)(=O)c1c(C(=O)O)cccc1C(=O)O,0,0.17815575,15771 -279576,CCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F,0,0.17245437,16180 -279586,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.372928,6439 -279592,CC(NCCO)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.34410837,7348 -279593,C#CC1CN(Cc2ccccc2)CC(C#C)N1C,0,0.272371,10195 -279599,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)C1,0,0.11539783,20262 -279610,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2F)n1,0,0.35852668,6897 -279622,c1ccc(-n2nnnc2SCc2cn3ccccc3n2)cc1,0,0.30808938,8679 -279634,COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccccc12,0,0.6165496,1897 -279653,COC(=O)C1C(=O)NCC1c1ccccc1,0,0.11827036,20054 -279663,Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.3815595,6188 -279665,C=CCn1c(-c2ccccc2)n[nH]c1=S,0,0.1612099,16988 -279667,CCOC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.17925742,15692 -279686,CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.20732753,13748 -279690,Cc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,0,0.20784324,13713 -279704,O=C(Nc1ccccn1)NC(C(F)(F)F)C(F)(F)F,0,0.1785965,15741 -279760,N#Cc1c(-c2ccccc2Cl)cc(C2CC2)nc1N,0,0.74260163,764 -279778,Cc1ccc(SCc2cn3c(C)csc3n2)cc1,0,0.31141752,8527 -279787,CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,0,0.8626216,151 -279821,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1Cc1ccccn1,0,0.29766035,9072 -279823,CC(C)c1nc2sc3c(c2c(=O)o1)CCCC3,0,0.51932293,3286 -279848,C=CCN=C(CC)C1=C(O)CCCC1=O,0,0.1652171,16692 -279853,CC(O)(C#CCN1CCOCC1)c1ccccc1,0,0.12874918,19276 -279869,CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1,0,0.19001845,14943 -279881,CCOC(=O)Cn1c2c(c(=N)c3c1CCC3)CCC2,0,0.29153574,9319 -279892,CCC(=O)Nc1c(C)c(CC)nc2ccccc12,0,0.27767915,9909 -279923,Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccccc1,0,0.7761573,545 -279932,CC(=O)Nc1cnc2ccccc2n1,0,0.1973014,14412 -279947,COc1ccc(-n2ccc(=O)c3c2CCCC3=O)cc1,0,0.34973913,7165 -279965,CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2,0,0.43814993,4795 -279988,Cn1c(=O)c2c(nc(Br)n2CCc2ccccc2)n(C)c1=O,0,0.27885422,9859 -280017,CC1(O)C[C@]2(C)N(O)C3CCCC[C@@H]3N2O1,0,0.2693206,10338 -280025,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1,0,0.19630492,14492 -280049,CCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21,0,0.3424797,7413 -280054,Cc1ccc2c(c1)C(CCN)C(=O)N2Cc1ccccc1,0,0.4467181,4628 -280079,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.42169744,5160 -280081,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCCn1ccnc1,0,0.2686468,10361 -280109,O=C1[C@@H]2[C@H](C(=O)N1O)[C@H]1C=C[C@@H]2C1,0,0.32241133,8091 -280135,CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC,0,0.69150513,1164 -280144,COc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc(OC)c1OC,0,0.14303951,18268 -280165,Brc1cc(Br)c2ncnc(N3CCCCC3)c2c1,1,0.6794015,1287 -280167,CN1C(=O)C(=C2CCCCCC2)SC1=S,0,0.219913,13039 -280177,COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC,0,0.1729201,16147 -280179,C=C(Br)CN1CCN(CC(=C)Br)CC1,0,0.3587494,6887 -280181,COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12,1,0.94376904,10 -280183,COc1ccc2cnn(Cc3ccccc3)c(=O)c2c1OC,0,0.42281044,5133 -280193,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nncs1,0,0.18135136,15529 -280196,O=C(NCc1nc2ccccc2[nH]1)c1ccco1,0,0.21179712,13475 -280200,CC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.16844146,16460 -280238,CCCC(=O)Nc1nnc(-c2cccc(OCC)c2)s1,0,0.14482464,18146 -280253,Nc1ccc2oc(-c3ccccc3Cl)nc2c1,0,0.5362955,3009 -280254,CCCCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.109793544,20641 -280256,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1O2,0,0.4857119,3845 -280259,COc1ccc(C(C)=O)c2c(O)cccc12,0,0.38461047,6097 -280278,COc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C,0,0.646178,1582 -280285,CCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1N,0,0.11399793,20357 -280300,CC(C(=O)c1c[nH]c2ccccc12)N1CCc2ccccc2C1,0,0.45487732,4464 -280329,O=c1[nH]c2ccccc2nc1Cc1ccccc1,0,0.44846717,4588 -280336,CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.1936556,14678 -280354,CN(C=O)CP(=O)(O)CN(C)C=O,0,0.6216475,1849 -280355,Cc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1,1,0.7291027,866 -280363,Cc1csc(NC(=O)c2ccccc2O)n1,0,0.31751007,8278 -280381,O=C(Nc1ccccc1)c1cc(N2CCOCC2)nc2ccccc12,0,0.43506643,4868 -280387,COC(=O)C(NC(=O)c1ccccc1)(Nc1nccs1)C(F)(F)F,0,0.15878147,17173 -280388,COC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.2528831,11162 -280404,ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21,0,0.580926,2410 -280419,CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.2035758,14020 -280426,c1coc(CNc2ncnc3ccccc23)c1,0,0.36431307,6690 -280433,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.16077879,17025 -280442,CC(=O)C1(c2ccccc2)CCNCC1,0,0.25391304,11109 -280451,CC(=O)c1c(C)n([O-])c2ccc(C)cc2[n+]1=O,0,0.29932323,9019 -280494,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(Cl)c1,0,0.38404483,6119 -280495,Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1,0,0.36431253,6691 -280501,O=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl,0,0.41284567,5365 -280503,CN1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1,0,0.33353478,7713 -280534,CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C(C(=O)OC)C(=O)N1,0,0.40528718,5541 -280562,CCOC(=O)C1C(c2ccccc2Cl)NC(=O)N(C)C1(O)C(F)(F)F,0,0.22872965,12536 -280612,COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1,0,0.8320427,259 -280625,COC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.11794661,20073 -280664,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC,0,0.5128421,3363 -280681,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1,0,0.281632,9730 -280683,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3,0,0.6074607,2030 -280684,CCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N,0,0.25224987,11199 -280686,CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1,0,0.75456345,692 -280688,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1,0,0.6766264,1309 -280703,CCCCOc1ccc(C(=O)Nn2cnnc2)cc1,0,0.13634379,18725 -280706,CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C,0,0.1769803,15850 -280714,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCCC,0,0.2051409,13910 -280723,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc1,0,0.844154,206 -280724,CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.59574646,2195 -280728,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(N)c23)CO1,1,0.5049622,3492 -280736,Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(c4cccc(C)c4C)CC3)c2c1,0,0.31119335,8540 -280745,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1,0,0.15852417,17187 -280746,CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.63025934,1743 -280747,CCOP(=O)(C#CC(C)(C)C)C(C)(O)c1ccccc1,0,0.22653587,12653 -280763,CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1,0,0.22085011,12977 -280767,N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N,0,0.6803289,1281 -280794,O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.25931478,10854 -280816,CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C1(O)CCCCC1,0,0.5480801,2833 -280826,CCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.10311417,21054 -280827,CCOC(=O)Cn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21,0,0.48911694,3771 -280836,CSc1ccccc1NC(=O)c1c(Br)cnn1C,0,0.24203283,11777 -280839,COc1ccccc1Cn1c(CCCO)nc2ccccc21,0,0.43634847,4844 -280844,O=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O,0,0.070404164,22789 -280867,COc1cc(=O)n(C)c2cc(N(C)C)ccc12,0,0.20599823,13851 -280871,CCOP(=O)(c1ccccc1Cl)C1(O)CCCCC1,0,0.31771827,8269 -280873,CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)c(OC)c2)S1,0,0.20393114,13991 -280875,CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)cc1,0,0.14487664,18141 -280891,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccccc1F,0,0.13627438,18730 -280898,O=C(O)c1ccccc1S(=O)(=O)c1ccccc1CO,0,0.12858881,19292 -280901,CCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.13385716,18879 -280919,CCN(CC)CC(=O)Nc1c(C)cc(C(C)(C)C)cc1C,0,0.3331287,7721 -280927,COc1cc(/C=N/n2c(C)nnc2C)cc(OC)c1OC,0,0.47918078,3982 -280956,N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1C=CCCC1,0,0.4799567,3967 -281012,COC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1,0,0.12597814,19490 -281013,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1,0,0.21052976,13552 -281019,Cc1c(C(=O)O)sc(=S)n1-c1ccccc1,0,0.1669237,16567 -281032,Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,0,0.29102078,9341 -281033,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1,0,0.5638596,2635 -281035,CCNc1sc(C(=O)c2cccs2)c(N)c1C#N,0,0.7313926,839 -281054,COc1ccc(NC(=O)c2c(C)cc(=O)oc2C)c(OC)c1,0,0.31769317,8271 -281075,[N-]=[N+]=CC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.3768038,6340 -281076,Cc1[nH]c2ccccc2c1/C=N/O,0,0.47988194,3970 -281077,O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1,0,0.17617585,15912 -281079,Cn1cccc1/C=N/n1cnnc1,0,0.10339271,21043 -281148,CCOC(=O)C(OC(=O)c1sc(=S)n(C)c1C)C(C)=O,0,0.24066235,11860 -281162,Cc1nc2ccccc2cc1O,0,0.34927782,7178 -281163,CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,0,0.72470903,902 -281167,COC(=O)c1ccc(Cn2c(O)c(N=O)c3ccccc32)o1,0,0.3181881,8252 -281170,CCOC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC)C1,0,0.16920961,16414 -281186,N#CCCn1cnc2c(=S)nc[nH]c21,0,0.17568067,15941 -281197,CCN(CC)C(=O)CSC(=Nc1ccccc1F)NC#N,0,0.27420214,10090 -281207,CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1,0,0.11978848,19941 -281272,O=C(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1,0,0.116134055,20206 -281314,O=C(COc1ccc(Cl)cc1)Nc1ccccc1CO,0,0.3827773,6155 -281360,CCn1c(-c2ccco2)n[nH]c1=S,0,0.18438034,15342 -281363,COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1,0,0.15727264,17271 -281381,O=C(O)c1ccc(COc2ccccc2Cl)cc1,0,0.31571823,8358 -281382,c1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1,0,0.25275213,11174 -281406,CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.3093698,8623 -281408,COC(=O)CC1SCCNC1=O,0,0.13203275,19017 -281415,O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2,0,0.6074445,2031 -281443,COC(=O)CNc1nc(-c2ccncc2)nc2ccccc12,0,0.41124642,5414 -281454,CCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.14612718,18038 -281461,c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.2530894,11144 -281465,c1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1,0,0.3736615,6424 -281484,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1,0,0.401886,5643 -281493,Cc1nn(CC(=O)NC(C)c2ccccc2)c(=O)c2ccccc12,0,0.16933571,16404 -281499,CCOC(=O)CC(/C(C)=N\O)c1ccccc1,0,0.278055,9900 -281508,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1,0,0.19128051,14844 -281516,Cn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,1,0.89341754,68 -281553,N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1,0,0.42774788,5019 -281590,COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.436831,4829 -281606,N#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1,0,0.38514093,6082 -281609,O=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.15929951,17137 -281653,N#CC1=C(SCC(=O)c2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1ccco1,1,0.84054804,223 -281656,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.362396,6749 -281678,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NS(C)(=O)=O,0,0.25414476,11088 -281679,C(=C/c1ccco1)\C=N\n1cnnc1,0,0.18128939,15534 -281689,CCN(CC)CCN=Cc1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.2892869,9406 -281691,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21,0,0.06596668,22951 -281692,O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1,0,0.5929142,2238 -281695,CNC(=O)C1CC(=O)N(Cc2ccccc2)C(=Nc2ccc(OC)cc2)S1,0,0.26092973,10774 -281713,N#Cc1nc(COc2ccccc2F)oc1NCCc1ccccc1,1,0.48115376,3942 -281717,COc1ccc(C2=CC(c3cccc(OC)c3)n3nnnc3N2)cc1,0,0.6476643,1569 -281739,CC(=N\O)/C(CN(C)C)=N/O,0,0.2014423,14149 -281741,CCCC1Cc2c(sc3nc(SC)nc(N)c23)CO1,0,0.51074183,3409 -281745,Cn1c(=S)[nH]c2cccnc21,0,0.20720929,13757 -281752,O=C(/C=N/O)NCCCN1CCOCC1,0,0.26970512,10314 -281763,C/C(=N\O)C(=O)NCCCNCCCN(C)C,0,0.18882893,15024 -281773,COC(=O)c1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.4607309,4346 -281779,COc1cc(C)nc(Nc2nc(C)c(C(C)=O)s2)n1,0,0.5872226,2321 -281789,CCOC(=O)C(c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1,0,0.3007064,8957 -281802,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.17815106,15772 -281816,CC1=C(c2ccc(Cl)cc2)[N+](=O)C(C)(C)N1[O-],0,0.3771955,6321 -281825,CCOC(=O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.2546562,11064 -281828,COc1ccc2[nH]c(C)c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.29415622,9203 -281833,O=C(O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.10201403,21118 -281839,CCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.13381633,18882 -281851,COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.14530446,18108 -281854,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.13690044,18688 -281865,COc1cc(C2C3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1O,1,0.28523812,9581 -281929,Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,0,0.49372023,3691 -281962,C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21,0,0.55483574,2744 -282015,CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,0,0.27135813,10244 -282021,CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N,0,0.734802,814 -282032,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O,0,0.40314287,5592 -282046,CC(=O)NCCN=Cc1sc2ccccc2c1O,0,0.30327478,8868 -282064,COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1,0,0.21565045,13260 -282069,O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccccc1,0,0.16184781,16923 -282100,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.3392608,7535 -282108,COc1ccc(-c2n[nH]c(C)c2-c2ccc(Cl)cc2)c(O)c1OC,1,0.8308086,266 -282118,CCCCn1c(O)c(C(CC)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.117872216,20076 -282149,CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.14753997,17922 -282158,CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.2584794,10895 -282166,O=C(COc1ccc(Cl)cc1Cl)NCCCn1ccnc1,0,0.2507691,11275 -282174,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.54717666,2855 -282195,CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,1,0.8562602,171 -282213,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccn2)cc1,0,0.40008554,5680 -282234,CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1,0,0.31454265,8407 -282244,CC(C)OCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.20227207,14103 -282245,COc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1,0,0.46026805,4361 -282247,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.19722685,14420 -282254,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)c(Cl)c1)N2,0,0.19023363,14925 -282267,C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1,0,0.3146148,8404 -282293,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,0,0.17783628,15791 -282295,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1,0,0.4612256,4334 -282313,COCc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O,0,0.14701594,17966 -282317,COc1nc2ccccc2c(=O)n1OCC(C)C,0,0.28812388,9459 -282320,NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.054378532,23252 -282321,COc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC,0,0.34374797,7366 -282324,Cc1ccc(/C=N/n2nnnc2N)o1,0,0.13418889,18857 -282345,CC(=NCC1CCCO1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.17553233,15946 -282350,CC(=NCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.13636936,18720 -282351,CCOc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.38789794,6008 -282354,Cn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1,0,0.23477551,12188 -282370,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.18942802,14981 -282372,COc1ccc2c(c1)[nH]c1c(=O)n(CC3CCCO3)cnc12,0,0.2231474,12847 -282377,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC3CCCO3)CC2)cc1,0,0.061791483,23077 -282396,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.13379467,18885 -282413,Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.1363258,18727 -282423,CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.2206561,12991 -282427,CCc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.16294645,16836 -282432,CCCCn1c(O)c(C(CC)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.29291812,9255 -282433,CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.25061923,11286 -282437,CCCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.113026425,20417 -282443,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccccc2)n(C)c1=O,0,0.26862428,10362 -282444,CCC(=NCc1ccco1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.30951583,8617 -282447,COc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.10337518,21045 -282451,COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.6517269,1541 -282459,O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1c1ccc(Cl)c(Cl)c1,0,0.382723,6157 -282464,COc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,0,0.46348083,4290 -282478,CC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.2563651,10985 -282479,Cc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1,0,0.62624407,1792 -282480,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.11042076,20595 -282481,CC1=Nn2c(nnc2-c2ccccn2)SC1,0,0.18995,14948 -282498,C[n+]1cccc(CNC(=O)/C=N/O)c1,0,0.17240167,16187 -282522,CCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,0,0.45321062,4497 -282552,C=CCn1c(O)c(C(CC)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.11437816,20327 -282556,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.25272644,11177 -282568,CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O,0,0.09602476,21511 -282573,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC,0,0.30537343,8787 -282609,Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N,0,0.22901988,12522 -282611,CCC(=NC(C)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.30290183,8878 -282620,COc1ccc(C2(C(=O)NCCCN3CCOCC3)CCOCC2)cc1,0,0.16024594,17063 -282648,CCN(CC)CCCN=C(C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.15473649,17447 -282654,C=CCn1c(O)c(C(CC)=Nc2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O,0,0.4684614,4181 -282665,CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.4400788,4753 -282669,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1,0,0.22058082,12998 -282674,O=C1CC(c2ccc(F)cc2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccccc2)CC1,0,0.36707276,6613 -282683,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1,0,0.16784652,16509 -282685,CCCCNC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12,1,0.88067657,97 -282698,CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.15134896,17666 -282699,Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.18792565,15080 -282712,CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OCC,0,0.46550092,4245 -282733,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1,0,0.23890379,11959 -282734,CC(=O)/C(C[N+]1(C)CCCCC1)=N\O,0,0.22804089,12573 -282747,NC(=O)C1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.096481495,21489 -282790,Cc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1,0,0.3660133,6643 -282795,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1,0,0.106311806,20861 -282802,COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc1,0,0.46031517,4359 -282810,CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20511292,13912 -282813,OCCN1CN=C(Nc2nc3ccccc3s2)NC1,0,0.2772221,9933 -282823,CCCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1,0,0.30683404,8722 -282829,COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.54520905,2882 -282843,C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1,0,0.3093706,8622 -282851,CN(C)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.09980554,21281 -282865,CC(C)CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24976061,11334 -282882,COc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)c(OC)c1,0,0.6553304,1497 -282900,COc1ccc(OC)c(CNc2nc3ccccc3n2CCN2CCCCC2)c1,0,0.60384554,2089 -282903,CCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.28256658,9687 -282908,Cc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2)C3(C)C)c1,0,0.31405964,8428 -282911,COc1cccc(C2CC(c3ccccc3Cl)Nc3ncnn32)c1,0,0.21626906,13227 -282917,Nc1nnnn1/N=C/C=C/c1ccccc1,0,0.3450105,7318 -282943,CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1N,0,0.11778386,20082 -282944,CCC(=Nc1ccc(OC)cc1OC)c1c(O)n(C)c(=O)n(C)c1=O,0,0.25325048,11135 -282946,Cc1ccccc1CSc1nnc(-c2ccccn2)n1N,0,0.22048886,13000 -282952,COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1,0,0.31307584,8461 -282965,CN(C)C(=O)CSc1nnc(CCN)o1,0,0.06928168,22830 -282969,CC(C)=CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1,0,0.39856163,5723 -282974,Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.30266988,8886 -282983,CCN(CC)CCCN=C(C)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.18241283,15462 -282992,Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.31586245,8353 -283000,CCOC(=O)C(C)(C)C(=O)C(C)(C)C(O)c1ccccn1,0,0.19116223,14856 -283016,C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1,0,0.14070429,18427 -283020,CCCCn1c(O)c(C(CC)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.23191139,12352 -283025,CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12,1,0.31305867,8465 -283031,COc1ccccc1-c1nnc2sc(C3CCCCC3)nn12,0,0.29324988,9243 -283032,CCCCn1c(O)c(C(C)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.096971996,21459 -283045,CC(=NCCCn1ccnc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.12410682,19628 -283063,CC(=NCC1CCCO1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1706334,16325 -283066,CCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC,0,0.23434474,12208 -283068,CC(O)c1n(C)c(Cl)c[n+]1C,0,0.25446153,11071 -283071,COc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1,0,0.6854452,1223 -283097,CCOC(=O)CC(C#N)c1cn(C)c2ccccc12,0,0.22100297,12971 -283141,CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccncc1,0,0.21932036,13072 -283151,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccnc1,0,0.23835471,11990 -283155,CCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1,0,0.11515591,20272 -283174,COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C)s1,0,0.042575214,23432 -283189,CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)OC,0,0.1116419,20514 -283191,CCN(CC)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2,0,0.7974402,426 -283245,COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC,0,0.22823556,12561 -283250,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCCC(C)(C)C1,0,0.12113141,19864 -283261,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.041051846,23454 -283268,NC(=O)C1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1,0,0.16545677,16675 -283281,CCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC,0,0.14613232,18037 -283283,COc1cc(OC)cc(C(=O)OCc2cc3ccccc3[nH]c2=O)c1,0,0.40659982,5512 -283301,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)C,0,0.1318996,19027 -283309,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1Cc1ccco1,0,0.5042905,3508 -283327,O=C(OCc1cc2ccccc2[nH]c1=O)c1cccnc1,0,0.16263804,16863 -283346,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1,0,0.30541348,8783 -283347,CC(C)[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O,0,0.096672684,21474 -283376,CCC(O)CNc1nc(SC)nc2sc3c(c12)CCN(C)C3,0,0.5887659,2298 -283389,CCNc1nc(C)nc2c1oc1ccccc12,0,0.5942392,2219 -283394,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C,0,0.29952404,9007 -283465,COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.095900476,21522 -283466,O=C(O)CCCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,0,0.1134222,20398 -283472,COC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C,0,0.15254569,17590 -283494,N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2ccccc2)CC1,0,0.42431268,5100 -283507,CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.15490405,17437 -283510,CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1CC,0,0.3113134,8530 -283602,CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.5944155,2215 -283605,Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.16075249,17027 -283628,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0,0.06424997,22999 -283630,CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1,0,0.80018705,413 -283643,COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,0,0.20016061,14225 -283669,O=C(CCc1ccccc1)Nc1ncc2c(n1)CCCC2=O,0,0.17769644,15797 -283672,COc1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.18672019,15164 -283700,Cc1ccc(-n2c(O)c(C=NCc3cccnc3)c(=O)[nH]c2=O)cc1C,0,0.20987974,13585 -283705,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1,0,0.5596732,2690 -283736,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1,0,0.080734126,22311 -283748,CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1OC,0,0.38289684,6152 -283762,CCc1ccc2c(c1)c1nc(C)sc1n2CC,0,0.50765127,3455 -283809,CC(C)COC(=O)N1CCCC1C(=O)Nc1nccs1,0,0.17123623,16283 -283834,Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc(Br)c1)N(Cc1ccco1)C3=O,1,0.48504165,3862 -283859,CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.14210612,18333 -283872,CC(C)[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O,0,0.070962004,22763 -283873,CC(=O)OCc1cc2cc(C)ccc2[nH]c1=O,0,0.21305752,13394 -283893,Cc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1,0,0.5740052,2493 -283924,CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C,0,0.17890461,15715 -283927,O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1F,0,0.2612808,10749 -283952,Cc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.28284505,9675 -283962,CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.25050992,11295 -283968,CCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.10403641,21002 -283979,O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12,0,0.6414267,1620 -283980,CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N,0,0.32824984,7882 -283998,CC(Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.27036425,10281 -284005,Cn1c(=O)c2c(-c3ccccc3)n(CCCN3CCOCC3)cc2n(C)c1=O,0,0.29990947,8992 -284013,C=CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.27213758,10204 -284028,CC(C)CCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.17247102,16178 -284040,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(OC)cc1O,0,0.7856774,493 -284041,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1,0,0.18272401,15432 -284051,O=C(c1ccco1)n1c(=S)nc2ccccn21,0,0.20165612,14136 -284058,CN(C)C(=O)Cn1c(=O)n(C)c2ccccc21,0,0.15567526,17385 -284068,CCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3,0,0.17769992,15796 -284085,COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.33602443,7640 -284098,CCNC(=O)CSc1nc2ccccc2c(=O)n1OC,0,0.1243202,19619 -284117,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1,0,0.37213185,6456 -284130,Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1,0,0.5399702,2956 -284153,Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1,1,0.6887122,1198 -284160,CC1(C)Cn2c(nnc2-c2cccc(O)c2)S1,0,0.16165343,16945 -284202,COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1,0,0.19214153,14781 -284213,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0,0.070723005,22775 -284220,Cn1c(-c2ccc(Br)o2)nc2ccccc21,0,0.39650905,5776 -284238,On1cnnc1-c1ccccc1,0,0.18618138,15211 -284285,Cc1ccc2cc(CN(C)C(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.18227138,15471 -284295,CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)COC)cc1,0,0.378073,6298 -284298,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1,0,0.14788163,17902 -284304,CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1,0,0.26303664,10655 -284306,CCCCSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.051581405,23303 -284308,COc1ccc(N2C(=NC(C)=O)SC3CS(=O)(=O)CC32)cc1OC,0,0.15222648,17612 -284315,C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.40110144,5662 -284331,COC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)C)cc12,0,0.2456476,11577 -284367,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2cccnc2)cc1,0,0.38480693,6093 -284369,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(OC)c1,0,0.33392945,7704 -284377,COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(OC)cc1,0,0.3028042,8881 -284381,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(C)cc2)s1,0,0.12894824,19261 -284385,CCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1,1,0.7941459,441 -284396,CCP(=O)(CC)c1cccc(N)c1,0,0.32380605,8036 -284414,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1,0,0.18821661,15057 -284417,O=C(O)c1ccnc(C(=O)O)c1,0,0.07602204,22561 -284421,COc1ccc(CC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(C)C)cc1,0,0.35302153,7060 -284422,CC(=O)c1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.11983874,19937 -284425,CCCCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21,0,0.08176442,22267 -284432,CNC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.14638053,18023 -284446,Oc1ccccc1C1=Nc2ncnn2C(c2ccc(F)cc2)C1,0,0.5798194,2421 -284451,CCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(C)CCC,0,0.35182035,7103 -284493,COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2,0,0.71796405,952 -284508,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(OC)c1,0,0.1770679,15846 -284511,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.35487208,7000 -284531,Cc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1,0,0.7300619,855 -284542,CC1CC(=O)c2cnc(NCC3CCCO3)nc2C1,0,0.22551589,12721 -284561,COc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc(OC)c1OC,0,0.143503,18234 -284571,O=C(O)COc1ccccc1C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1,0,0.21620204,13234 -284588,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1,0,0.1454944,18088 -284606,COc1ccc2c(c1)c1ncnc(N(C)C)c1n2C,0,0.58306426,2388 -284626,Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.4819986,3921 -284639,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1,0,0.112515435,20456 -284640,COC(=O)c1c(NC(=O)CN2CCCC(C)C2)c2c(C)cccc2n1C,0,0.19075091,14885 -284660,Cc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.15883191,17172 -284666,CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12,0,0.5483004,2829 -284690,COC(=O)CNC(=O)c1ccc(=O)oc1,0,0.087197654,22002 -284701,Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)cc1,0,0.41399693,5335 -284718,CC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.30167082,8924 -284745,CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O,0,0.287541,9488 -284750,COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12,0,0.54187965,2932 -284760,CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1,0,0.664376,1424 -284761,COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.44854876,4586 -284776,CC(C)(C)C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,0,0.4692028,4160 -284780,Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.71195483,1006 -284792,Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1,0,0.17201042,16227 -284795,COC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)c2c(C)cccc2n1C,0,0.14701013,17967 -284801,Cc1ccc2[nH]cc(C(=O)CN3CCC4(CC3)OCCO4)c2c1,0,0.28436524,9605 -284806,Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)c1,0,0.34027255,7490 -284819,COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O,0,0.31064013,8566 -284822,CC(C)OC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.27874428,9869 -284835,COCCOC(=O)CC1=NC(=O)CS1,0,0.37789273,6305 -284845,N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.49726772,3628 -284847,Cc1cccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)c1,0,0.71018445,1026 -284850,CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O,0,0.4539011,4483 -284871,CN(C)c1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1,0,0.34913844,7183 -284878,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1cc(OC)ccc1OC,0,0.435576,4857 -284894,Cc1cc(-n2nc(C)cc2C)n2ncc(-c3ccccc3)c2n1,0,0.68381685,1241 -284899,CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1,0,0.19344163,14689 -284900,CC(C)C(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.10639668,20858 -284916,Cc1nnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.041235656,23450 -284922,CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n2C)CC1,0,0.46097168,4339 -284923,CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1,0,0.27395323,10106 -284951,CCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.24696341,11507 -284962,COc1ccc(CNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,0,0.5168138,3312 -284967,Clc1ccc(-c2nn3cnnc3s2)c(Cl)c1,0,0.39335346,5858 -284975,CC1(C)CC(=O)c2cn3c(nc2C1)nc1ccccc13,0,0.2819106,9719 -284981,Fc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.27189577,10218 -284995,COc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1,0,0.58465225,2364 -285001,Cc1cc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)ccc1F,0,0.22777008,12583 -285008,CCCC(C(=O)c1ccccc1)n1cncn1,0,0.18788248,15082 -285024,O=C(O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.14590132,18064 -285052,O=C1NC(c2ccc3c(c2)OCO3)Oc2ccccc21,0,0.43300897,4907 -285064,CC(=O)Oc1ccc2c(C)c(CC(C)O)c(=O)oc2c1,0,0.24192762,11784 -285071,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2c1,0,0.17562969,15943 -285076,Cc1nc2nc[nH]n2c(=O)c1CCC(C)C,0,0.10233798,21095 -285080,COc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1,0,0.46086735,4344 -285084,COCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1,0,0.34132633,7457 -285091,COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc2c1OCO2,0,0.41001186,5445 -285096,CCCn1nnnc1NCc1cccn1C,0,0.16408351,16756 -285104,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.20205751,14116 -285113,CCC12CN3CC(CC)(CN(C1)C3c1ccccc1Cl)C2O,0,0.24473462,11626 -285118,CCOC(=O)CC(=O)Nc1nnc(C(C)C)s1,0,0.11356858,20389 -285138,CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O,0,0.29857662,9034 -285145,COCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25091687,11267 -285189,CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.35462105,7010 -285239,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.40946504,5458 -285244,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c1,0,0.6137555,1928 -285252,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.38098165,6204 -285259,CCOC(=O)C1=C(c2ccccc2)Nc2nc(C)nn2C1c1cccc(OC)c1OC,0,0.573864,2495 -285261,C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1291207,19250 -285265,COc1ccc(Cn2c(C)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1,0,0.46823198,4182 -285269,O=c1c2ccccc2nc(-c2ccccc2)n1CCN1CCOCC1,0,0.38615823,6063 -285282,Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.49706545,3632 -285295,COc1cc(-c2nnc3sc(Cc4ccccc4)nn23)cc(OC)c1OC,0,0.589196,2288 -285312,CCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.18911582,15002 -285314,CCOc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1,0,0.8478196,198 -285322,CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1,0,0.58066946,2414 -285328,CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3,0,0.69815737,1114 -285338,COc1cccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1OC,0,0.51442164,3339 -285341,Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.307499,8700 -285349,CCCc1cc(=O)n2[nH]c(NCc3ccccc3F)nc2n1,0,0.24187455,11787 -285365,C#CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21,0,0.23194073,12351 -285371,COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccccc1,0,0.19730215,14411 -285428,N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)C1CCN2CC1,0,0.77125376,578 -285432,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nccc(C)n2)CC1,0,0.11658409,20171 -285451,O=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3,0,0.48394346,3878 -285453,CNC(=O)N(O)C1N(C)C(=O)N(Cc2ccccc2)C1(C)C,0,0.13052657,19141 -285455,CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1,0,0.13020682,19172 -285457,Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c2c1,1,0.5909749,2265 -285471,Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1,0,0.21503592,13297 -285475,COCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1ccc(O)c(OC)c1,0,0.28715345,9502 -285477,CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21,0,0.18818596,15058 -285481,CCCCn1c(CN2CCN(C)CC2)nc2ccccc21,0,0.21468978,13309 -285490,CCN(CC)CCCOc1nc(C)nc2c1oc1ccccc12,0,0.3655214,6657 -285505,Cc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.4933425,3697 -285519,CCOc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)ccc1OC,0,0.14153332,18365 -285554,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC,0,0.37926972,6250 -285586,COc1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1OC,0,0.3787346,6269 -285612,Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1ccco1)C3,0,0.72445804,905 -285621,Fc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.6544057,1509 -285632,Cc1nc(Cl)sc1C(=O)O,0,0.19059822,14897 -285692,CSc1nnc2c3cc(F)ccc3n(Cc3ccccc3)c2n1,0,0.736206,805 -285709,O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12,0,0.57843184,2435 -285724,COc1ccc(-c2nn3cnnc3s2)cc1OC,0,0.19920583,14304 -285746,CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC(C)C)cc1)C2=O,0,0.2782758,9889 -285758,COCC(N)(c1ccccc1)c1nc2ccccc2n1C,0,0.49028337,3752 -285766,Cc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1,0,0.3947514,5832 -285773,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.29614672,9128 -285783,CCn1c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c(=O)c2ccccc21,0,0.6666947,1393 -285807,Cc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl,0,0.18508723,15284 -285813,Cn1c(=O)c2[nH]c(CNCc3ccccc3Cl)nc2n(C)c1=O,0,0.18642044,15188 -285818,Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1,0,0.3232174,8061 -285832,CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23043884,12450 -285835,O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1,0,0.32060295,8159 -285838,CCc1nc(OCCN(CC)CC)c2oc3ccccc3c2n1,0,0.48291466,3898 -285846,CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17209156,16221 -285848,CCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1,0,0.4577799,4414 -285858,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.12827854,19312 -285865,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.14468314,18159 -285872,CCCc1cc(=O)n2[nH]c(NCc3c(Cl)cccc3Cl)nc2n1,0,0.33231792,7751 -285876,Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CCC2,0,0.41099185,5421 -285877,COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1,0,0.5871212,2322 -285884,O=C(c1ccncc1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.2856743,9559 -285887,CCc1nc(OCCN(C)C)c2oc3ccccc3c2n1,0,0.45342386,4492 -285892,Cc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.277115,9937 -285905,COc1cccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)cc3)nc(C)c2=O)c1,0,0.41006395,5444 -285908,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1,1,0.6662855,1398 -285912,COc1ccc(C2=NO[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)cc1OC,0,0.33386892,7708 -285917,CC1(C)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,0,0.4911576,3737 -285919,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1,0,0.17861493,15737 -285926,Cc1oc2ccc(OC(=O)N(C)C)cc2c1C(=O)OC(C)C,0,0.30350274,8860 -285952,COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12,0,0.48089615,3946 -285956,COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1,0,0.7282035,871 -285969,Cc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1,0,0.8218558,305 -285985,Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccccc2)c1,1,0.9351841,18 -285992,COc1cc(OC)c2c(c1)OC(=O)CC2c1cc(OC)c(OC)c(OC)c1,0,0.4268592,5036 -286010,COc1ccc(-c2cccc(-c3cc(=O)oc4cc(OC)cc(OC)c34)c2)cc1,1,0.84338367,212 -286028,Cc1ccc(CN2C(=O)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C/C=C\C2c2ccc(C)cc2)cc1,0,0.5203961,3266 -286036,COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1,1,0.55591667,2734 -286062,O=C(N[C@H]1C/C=C\C(c2ccc(F)cc2)N(Cc2ccccc2)C(=O)C1)OCC1c2ccccc2-c2ccccc21,0,0.46616596,4222 -286065,COc1cc(OC)c2c(-c3cccc(-c4ccc(F)c(Cl)c4)c3)cc(=O)oc2c1,1,0.83414555,251 -286091,CC(C)(C)c1ccc2c(c1)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.5926542,2241 -286094,CCOC(=O)C1=C(c2ccccc2)c2ccccc2OC1C(=O)OCC,0,0.47039613,4140 -286098,CCOC(=O)C1Oc2ccccc2C(c2ccc(F)cc2)=C1C(=O)OC,0,0.5285529,3139 -286112,CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.77579314,548 -286131,Nc1ccc2ccccc2c1,0,0.48659897,3823 -286142,O=C(CS(=O)CC(=O)Nc1ccc(Cl)cc1)NCC1OCCc2ccccc21,0,0.14010057,18460 -286150,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1,0,0.3601945,6844 -286175,Cc1ccc(CC(NC(=O)C2CCCCC2)C(=O)O)cc1,0,0.1722794,16202 -286222,O=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1,0,0.071481444,22740 -286225,Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1cc(Cl)ccc1Cl,0,0.800184,414 -286236,CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1,0,0.6037307,2092 -286250,O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O,0,0.583747,2376 -286274,O=C1COc2c1ccc(O)c2O,0,0.44842875,4589 -286289,CCCc1cc2c(cc1N(C)S(=O)(=O)c1ccccc1)OCO2,0,0.1771181,15839 -286293,CCCCSc1ncnc2c1ncn2C1CCCCO1,0,0.18730827,15122 -286303,O=C1NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)N1,0,0.49335477,3696 -286307,COc1ccccc1C(O)(c1ccccc1)c1ccccc1OC,0,0.70563024,1061 -286311,CCN(CC)CCC(O)(c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1,0,0.5736616,2498 -286320,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1CN1CCOCC1,0,0.4661012,4225 -286328,COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1,0,0.44989872,4555 -286332,CCC1(CC)C(C#N)C(=O)NC(=O)C1C#N,0,0.321223,8137 -286354,CC1(C)COC(c2ccc3c(c2)OCO3)OC1,0,0.18924941,14993 -286450,O=c1[nH]c(CN2CCc3ccccc32)nc2scc(-c3cccs3)c12,0,0.7082306,1039 -286454,COc1ccc(C)cc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.29204464,9292 -286480,Cc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.59423506,2221 -286484,N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.7644815,633 -286496,O=C(O)c1ccc(NC2(C(=O)O)CCCC2)cc1,0,0.08749489,21992 -286497,NC(=O)C1(Nc2ccc(C(=O)O)cc2)CCCC1,0,0.07469527,22602 -286509,COc1ccc(C(=O)COc2ccc(C(C)=O)cc2OC)cc1OC,0,0.20268354,14082 -286531,COc1cc(NC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc(OC)c1OC,0,0.7407144,775 -286592,Fc1ccc(CCNc2ncnc3[nH]ncc23)cc1,0,0.42767903,5021 -286593,CCNc1ncnc2c1cnn2C1CCCCO1,0,0.19518061,14576 -286623,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]2CCC(=O)N2)[C@@H](O)[C@H]1O,0,0.07734641,22492 -286627,CSCC[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.16087656,17017 -286628,C[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.18720275,15126 -286633,C=CCOc1ccc(C[C@H](N)C(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,0,0.24365716,11683 -286658,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1,0,0.5039855,3515 -286694,O=C(COc1ccccc1)NCc1ccco1,0,0.21226919,13444 -286700,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)c1ccc[nH]1,0,0.15599409,17357 -286707,CN1CCC(N(C)C(=O)/C(C#N)=C\c2ccc(OC(F)F)cc2)CC1,0,0.5309052,3107 -286719,Cc1cc(NC(=O)C(Cl)Cl)cc2c1OCO2,0,0.34164044,7448 -286722,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(/C)c2ccc(-n3ccnc3)cc2)c1,0,0.22766806,12591 -286740,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1,0,0.27848908,9878 -286747,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.17158967,16264 -286754,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.16347125,16798 -286768,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCc1ccccn1,0,0.10574696,20898 -286775,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.28584105,9556 -286782,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.10606528,20881 -286784,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2358427,12129 -286786,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16647358,16608 -286796,CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc2n1-c1ccccc1SC2,0,0.7644833,632 -286797,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)n1,0,0.45999163,4366 -286799,CCN(CC)c1ccc(/C=C2\CCC(/C=C(/C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1,0,0.8562059,173 -286819,COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.26429552,10588 -286821,COc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c(OC)c1,0,0.15803187,17211 -286830,COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC,0,0.55996335,2683 -286831,CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1,0,0.37074596,6507 -286850,CCOC(=O)CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.20449549,13954 -286905,CCCC(C)c1oc(=O)cc(O)c1C,0,0.2092801,13631 -286931,Cc1ccccc1Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O,0,0.16914448,16419 -286993,O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.35884508,6884 -287025,OC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1,0,0.40797618,5481 -287038,CCCN1C(C)C(C(=O)OCC)=CN(Cc2ccc(Br)cc2)S1(=O)=O,0,0.23180465,12361 -287053,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1CCc1ccccc1,1,0.32680497,7933 -287074,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F,0,0.52173424,3246 -287083,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)C1c1cccc(OC)c1,0,0.15963522,17108 -287116,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.13533801,18782 -287118,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.17536147,15964 -287132,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.36012885,6847 -287144,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06891803,22842 -287166,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09184508,21758 -287215,CC(C)N(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1,0,0.093044065,21698 -287226,CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.12356376,19664 -287233,CCc1ccccc1NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OC)cc1,0,0.75173277,707 -287238,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1,0,0.06137186,23084 -287251,COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.6017244,2111 -287263,CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.18118432,15540 -287268,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.13779257,18619 -287282,COc1cc(-c2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC,0,0.12010038,19919 -287298,CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3s2)CC1,0,0.46346793,4291 -287299,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.11742162,20110 -287313,CCCCOCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21,0,0.7113311,1011 -287316,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1,0,0.23056844,12438 -287338,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.14377645,18212 -287343,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.095236085,21564 -287345,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.05732946,23185 -287352,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.1556813,17382 -287358,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.14465593,18160 -287359,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.071890436,22729 -287370,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,1,0.21987964,13045 -287378,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.17937374,15680 -287391,COc1ccc(-c2sc3cc(OC)ccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1,1,0.86626035,141 -287400,Brc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1,0,0.45194057,4528 -287413,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.07830965,22448 -287418,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.27650648,9971 -287425,O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1Br,0,0.35408932,7026 -287430,Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.2854101,9572 -287451,N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1,0,0.55907595,2698 -287453,CCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S,0,0.65065473,1549 -287496,COc1ccccc1CNS(=O)(=O)c1ccc(N2CCCC2)cc1Br,0,0.34565058,7298 -287498,COc1ccc(CNS(=O)(=O)c2ccc(N3CCCC3)cc2Br)cc1,0,0.4032092,5589 -287509,COc1ccc(CN2C[C@H]3CCCN3c3cc(Br)ccc3S2(=O)=O)cc1,1,0.4807516,3954 -287525,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccncc1,0,0.14201777,18339 -287557,CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,0,0.57740086,2451 -287580,CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1,0,0.4864205,3828 -287583,CCOC(=O)c1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.133746,18892 -287605,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.7780081,534 -287608,COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21,0,0.8082242,379 -287618,CCCn1c(=NC(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.95564806,6 -287648,CCOc1cccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2N)c1,0,0.20201352,14120 -287652,COc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12,1,0.7349433,812 -287680,CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2ccncc2)n1,0,0.79202944,455 -287693,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(Br)cc4)no3)CC2)c1,0,0.67869943,1290 -287697,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1,0,0.46383616,4285 -287700,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4C)CC3)n2)cc1,0,0.4038833,5576 -287706,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1,0,0.27477014,10060 -287724,COc1ccc(C2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.92284006,29 -287732,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.13933188,18501 -287738,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.11552066,20244 -287739,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.15304264,17559 -287740,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.17833477,15758 -287794,O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.22988705,12477 -287797,OC(COCc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.36879823,6556 -287814,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21,0,0.21821116,13116 -287835,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21,0,0.20514125,13909 -287851,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21,0,0.22745512,12602 -287867,Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1,0,0.61138916,1958 -287872,O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,0,0.09649659,21487 -287888,CNc1nc(NC)c2cn[nH]c2n1,0,0.40843898,5473 -287905,O=C(O)C1C2CC3OC(=O)C1C3C2,0,0.26656798,10470 -287915,COc1ccc(-c2csc(C(C#N)=C(O)CSc3nccn3C)n2)cc1OC,0,0.40093926,5665 -287920,CC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24495167,11616 -287939,CCCC1OP(N)(=O)OCC1CC,0,0.2903116,9363 -287940,Nc1ccc2c(=O)[nH][nH]c(=O)c2c1,0,0.30465272,8814 -287965,CCC1(CC)NC(=S)NC1=S,0,0.14531042,18106 -288001,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3(Br)C(=O)CC12C,0,0.26960102,10317 -288015,COc1cc2c(c(NC(C)=O)c1)N(C(C)=O)CCC2,0,0.25682232,10966 -288024,CCc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1,0,0.07717025,22498 -288025,Cc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1,0,0.24694078,11508 -288041,CCOC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.11031204,20601 -288051,CC(=O)c1cc2c(cc1F)C(C)(C)CCC2(C)C,0,0.23530436,12161 -288058,CCC1(CC)SCCNC1=O,0,0.19382255,14666 -288071,O=CNc1ccc2c(c1)Cc1cccc(NC=O)c1-2,0,0.7637736,637 -288102,CNc1nc(Cl)nc2ncn(C)c12,0,0.3082108,8674 -288108,Nc1ncnc2c1ncn2-c1ccccc1Cl,0,0.5088248,3432 -288118,CCC(=Cc1ccccc1O)c1ccncc1,0,0.40292346,5603 -288121,Cc1cc(=O)oc2c(C)cc(C(C)(C)C)cc12,0,0.64032966,1636 -288136,CCC1=C(c2ccc(OC)cc2)CCC(C(=O)O)C1C,0,0.27016422,10292 -288172,CCOC1=CC(=O)OC(c2ccccc2)C1,0,0.28845665,9443 -288176,[O-][n+]1cccc2cccc(O)c21,0,0.2732206,10151 -288183,O=C(NCc1cccs1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.0857818,22065 -288185,COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1,1,0.93640196,17 -288192,Cc1cc(C)n2c(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)nnc2n1,0,0.37389612,6416 -288220,CC(=O)OC(=C(OC(C)=O)c1ccccc1)c1ccccc1,0,0.2135204,13368 -288261,COc1ccc(N=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1,0,0.84606045,202 -288296,C/C(=C(/C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCCC1,0,0.4691697,4162 -288337,O=C(O)C(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.5160279,3321 -288339,Nc1nc2ccc(Br)cc2o1,0,0.41141698,5407 -288349,Nc1nc(N)c2[nH]c(=S)[nH]c2n1,0,0.29131323,9330 -288366,O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1,0,0.35337475,7050 -288374,CC(=O)N(CC(=O)N(CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.28490523,9589 -288380,O=C(C=Cc1ccccc1)Nc1ccccc1,0,0.55184543,2784 -288441,OCC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12,0,0.38248482,6162 -288452,CCN(CC)CC(O)c1ccc2ccc3ccc(O)cc3c2c1,0,0.7942803,439 -288467,OCC(O)C1OC(Oc2ccccc2)C(O)C(O)C1O,0,0.23037277,12455 -288475,O=C(O)c1ccccc1C(=O)c1cccc2c(Br)cccc12,0,0.57542485,2469 -288489,O=C(CCSCCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O,1,0.6082068,2015 -288494,O=C1CCN(c2ccccc2)N1,0,0.1494899,17808 -288499,O=Nc1c(O)[nH]c2ccc(Cl)c(Cl)c12,0,0.63250345,1724 -288500,CC1=CC(=O)C(C(C)=Nc2cccc(Cl)c2)C(=O)O1,0,0.43725803,4820 -288517,O=[N+]([O-])c1cccc2cnccc12,0,0.269877,10310 -288519,O=[N+]([O-])c1ccc2nc[nH]c2c1,0,0.22088884,12976 -288548,Cc1nc2c(cnn2CCO)c(=O)[nH]1,0,0.17053075,16332 -288558,O=C(CC1Sc2ccccc2NC1=O)NNc1ccc(Cl)cc1Cl,0,0.52419615,3208 -288581,O=C(C(Br)=Cc1ccccc1)c1ccccc1,1,0.72409445,908 -288586,O=C1NC(=S)NC(=O)C1c1ccccc1,0,0.23382671,12230 -288605,N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.7899055,465 -288610,O=C(NN=Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.43236217,4920 -288611,Cc1ccc(Cc2ccccc2C(=O)O)cc1,0,0.23661245,12089 -288630,CC1(C)N=C(N)NC(Nc2ccc(Cl)cc2)=N1,0,0.30532524,8791 -288643,O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2CCCCC2)cc1,0,0.25666335,10974 -288653,Nc1ccc(S(=O)(=O)c2ccc(N)nc2)cc1,0,0.3596573,6862 -288654,Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.52820635,3144 -288675,O=C(O)C1C2OC(C(Br)C2Br)C1C(=O)O,0,0.22472794,12756 -288682,O=C(c1ccccc1)c1cccc2ccccc12,0,0.403042,5596 -288689,CC1(C)COC(c2ccccc2Cl)OC1,0,0.26246706,10687 -288707,Cc1cc(=O)n2cn[nH]c2n1,0,0.14264463,18299 -288716,Nc1ccc2[nH]c(=S)sc2c1,0,0.3362348,7634 -288723,COc1ccccc1C(=O)C(=O)c1ccccc1OC,0,0.41405237,5333 -288733,Cn1cnnc1SCc1ccc(C(=O)N/N=C(/CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1,0,0.3772014,6320 -288752,CC(=O)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3C(=O)CC12C,0,0.26293284,10662 -288754,CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(O)CC12C,0,0.24104232,11834 -288762,COc1cc2c(cc1OC)NC(=O)C2,0,0.30247515,8893 -288770,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1,0,0.19599988,14518 -288775,O=C1OCCC1=Cc1ccccc1,0,0.32830647,7881 -288780,CN(C)Cc1cccc(-c2ccccc2)c1O,0,0.45235932,4517 -288784,COc1ccc(CCc2ccc3cc(OC)ccc3n2)cc1,0,0.7228857,915 -288825,C[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)[C@@H](O)c1ccccc1,0,0.3551758,6993 -288837,COC(=O)c1ccc2c(c1C(=O)OC)CN(S(=O)(=O)C(C)(C)C)[C@@H]2CCO,0,0.1889489,15016 -288845,C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO,0,0.16211957,16901 -288855,C[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1,0,0.15887155,17167 -288863,CC(C)(C)S(=O)N1Cc2cn(Cc3ccccc3)c(=O)cc2[C@H]1CCO,0,0.2728437,10171 -288865,CC(C)(C)S(=O)N1Cc2ccc(CO)cc2[C@H]1CCO,0,0.22966631,12490 -288896,CC(=O)Nc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-],0,0.30716845,8710 -288916,COc1ccc(C=C(C(=O)O)c2ccc(OC)cc2)cc1,0,0.56364006,2639 -288948,Cc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1[N+](=O)[O-],0,0.22566347,12710 -288949,Nc1nc(SCc2ccccc2)c2ncn(CCO)c2n1,0,0.31972086,8192 -288989,CCCCC1(CCO)C(=O)NC(=S)NC1=O,0,0.1341374,18860 -288993,CC(C)CCC1(CCO)C(=O)NC(=S)NC1=O,0,0.14859226,17845 -289033,CC(=O)Nc1ccc(CCCCc2ccc(NC(C)=O)cc2)cc1,0,0.28354666,9643 -289038,Cc1cc(-c2ccc([N+](=O)[O-])cc2)cc(C)n1,0,0.37644032,6355 -289041,CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.37977055,6234 -289062,CCOC(=O)C(C#N)=CN1CCN(C(=O)CCCl)c2ccccc21,0,0.4401514,4752 -289073,CCOC(=O)C(Cc1cc(N)c(Oc2ccc(OC)cc2)c(N)c1)NC(C)=O,0,0.3222034,8099 -289075,CC(=O)Nc1cc2c3ccccc3n(C)c2cc1[N+](=O)[O-],0,0.38855296,5987 -289087,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1,0,0.31429324,8419 -289095,COc1ccc2c(c1)NP(=S)(c1ccccc1)N2C,0,0.21338595,13379 -289100,CCOC(=O)C(Cc1ccnnc1)=NO,0,0.17521173,15976 -289109,C=CCn1c(SC)nccc1=O,0,0.15405492,17496 -289123,COc1ccc(C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O)cc1,0,0.5843798,2367 -289128,O=CNc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2,0,0.7899102,464 -289159,COc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.73561174,809 -289181,O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)c1cccnc1,0,0.72461903,904 -289183,c1cc2c3c(cccc3c1)NC1(CCCC1)N2,0,0.3057247,8768 -289184,COc1ccc(C(=Cc2ccccc2[N+](=O)[O-])C(=O)O)cc1,0,0.48086008,3947 -289216,O=C1NC(=O)C(Cc2ccccc2)C(=O)N1,0,0.18473099,15309 -289218,COC1=C(Nc2ccccc2)C(=O)C(OC)=C(Nc2ccccc2)C1=O,0,0.73277307,829 -289220,COc1ccn(C2CCCCO2)c(=O)n1,0,0.13837187,18576 -289223,CC1=NN(c2ccccc2C)C(=O)C1,0,0.18685955,15153 -289261,COc1cc(C(=O)NN=Cc2ccc(N(CCCl)CCCl)cc2)cc(OC)c1OC,1,0.8752623,114 -289262,c1ccc(Oc2ncnc3ccccc23)cc1,0,0.4117543,5398 -289270,Nc1c(Cl)cc2c(c1Br)Cc1ccccc1-2,0,0.8418715,217 -289299,CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.27754518,9914 -289301,CC1CC(=Cc2ccc(N)cc2)C(=O)O1,0,0.61250657,1942 -289314,C[C@H]1CN[C@H](CCO)/C1=C\c1ccccc1,0,0.2569993,10954 -289335,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,0,0.20315433,14052 -289364,COc1ccc(-n2cnc3c(N)nc(N)nc32)cc1,0,0.6387604,1651 -289366,CC1CCNP(=O)(N(CCCl)CCCl)O1,0,0.28829968,9449 -289392,N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O,0,0.21217307,13452 -289394,CCc1c(Cl)nc(N)nc1Nc1ccccc1Cl,0,0.61837393,1881 -289421,CC1(C)COC(c2cccc([N+](=O)[O-])c2)OC1,0,0.20269522,14081 -289430,CC1CN(Cc2ccccc2)C(=S)NC1=O,0,0.21182947,13472 -289438,CCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1,0,0.23097563,12415 -289442,CC(C)CN1CC(Br)C(=O)NC1=O,0,0.22882077,12530 -289445,O=C1NC(=O)C(=Cc2ccccc2)N1,0,0.4518706,4529 -289452,CC1=CC2(C)C(C3C(C)=CC2(C)C(=O)C3(C)O)C(C)(O)C1=O,0,0.42214692,5150 -289459,CC(C)CSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.43059176,4959 -289472,COc1ccccc1C=NNC(=O)c1ccncc1,0,0.22438584,12776 -289478,COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2,0,0.38089094,6206 -289496,O=[N+]([O-])c1ccc(C=NNC(=S)NN=Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.6027385,2104 -289498,O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1,0,0.27377662,10112 -289504,O=C1NCC(Nc2ccccc2Cl)C(=O)N1,0,0.21656238,13206 -289507,CCc1c(N)nc(N)nc1Nc1ccccc1Cl,0,0.569596,2539 -289512,CC12CCC(=O)C=C1CC(O)C1C2CCC2(C)C1CCC2(C)O,0,0.48075426,3953 -289565,O=C(NN=Cc1ccccc1C(=O)O)C(=O)NN=Cc1ccccc1C(=O)O,0,0.49108765,3738 -289640,Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(N)c(Cl)c2)cc1,0,0.5903547,2276 -289641,CCNC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,0,0.45287153,4505 -289642,CC(C)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,0,0.34451726,7332 -289647,CN(C)Cc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.29458198,9182 -289676,O=C1OC(c2ccccc2)Sc2ccccc21,0,0.44502825,4659 -289677,CC(COc1ccccc1)OC(=O)Nc1ccccc1,0,0.36735085,6608 -289681,O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1,0,0.43411386,4884 -289689,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,0,0.28302154,9668 -289696,CCCOC(=O)C1C2CCC(O2)C1C(=O)O,0,0.1466959,17988 -289710,CCOC(=O)CC1c2ccccc2-n2nncc2CN1C,0,0.18580486,15232 -289712,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(N4CCOCC4)c3)C[C@@H]21,0,0.13971773,18483 -289903,CCOC(=O)C1=CN(C)CCC1=O,0,0.14895985,17827 -289907,C=CCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC,0,0.1082256,20745 -289913,CCOC(=O)C1=CN(CC2CCCCC2)CCC1=O,0,0.104497105,20971 -289957,O=C(Cc1ccccc1Cl)c1ccccc1,0,0.42631176,5053 -289958,CC1CCc2c(ccc3ccccc23)C1=O,0,0.46208143,4317 -289959,Cc1ccc(NC2C(=O)NC(=O)NC2=O)cc1,0,0.23525353,12166 -289991,O=[N+]([O-])c1ccc2c(c1)CCN2,0,0.24960408,11348 -290011,CC1CN(CCN2CC(C)N(C=O)CC2C)C(C)CN1C=O,0,0.6020025,2109 -290032,N#CCc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.292784,9265 -290054,CC(=O)C1CCC2C3CCC4CC(OC(=O)CCC(=O)O)CCC4(C)C3C(=O)CC12C,0,0.16498636,16705 -290076,COC(=O)CCc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.23952833,11922 -290079,CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC(C(C(C)=O)C(C)=O)C2C(C)=O)C1,0,0.40104383,5663 -290081,Nc1nc(=S)ss1,1,0.2721122,10206 -290091,Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-],0,0.8841432,90 -290093,Fc1ccc2nncc(SCc3ccccc3Cl)c2c1,1,0.5705984,2529 -290142,CCC(=O)N(c1ccccc1)C1CCCCC1,0,0.24954729,11354 -290175,COc1cc(N)c2ncsc2c1,0,0.35631835,6966 -290194,CC1CN(C=O)CC(C)N1CCN1C(C)CN(C=O)CC1C,0,0.5361334,3014 -290206,O=C(NN=Cc1c(O)ccc2ccccc12)C1CC1,0,0.4659404,4228 -290212,CC(=O)Nc1ccc(C=NNC(=O)C2CC2)cc1,0,0.22469203,12757 -290232,CCOC(=O)C1(C#N)Cc2ccccc2C1,0,0.2719658,10211 -290236,CC(=O)Nc1cc2c(cc1Cl)-c1ccc(F)cc1C2O,0,0.49577263,3654 -290238,Nc1cc2c(cc1Br)-c1ccc(F)cc1C2O,0,0.75380886,695 -290242,CC1CC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)C1(O)C(=O)CO,0,0.22744778,12604 -290255,Cn1c(=O)[nH]c2c(cnn2C)c1=O,0,0.17393313,16065 -290262,O=C(O)c1ccc(Cn2cnc3c(=S)nc[nH]c32)cc1,0,0.1334942,18912 -290276,O=C(O)C1=CCCc2ccc(F)cc21,0,0.19046149,14908 -290306,O=c1[nH]c(=S)[nH]cc1Oc1ccccc1,0,0.26563776,10520 -290365,Cc1cccc2nnc(-c3ccccc3)n12,0,0.2717341,10227 -290426,Cc1ccccc1C(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.5192726,3288 -290442,COc1ccc(-c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)cc1,0,0.7550413,686 -290446,CCCCN(C(C)=O)c1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1,0,0.22565915,12712 -290464,c1ccc2c(c1)CNCc1cnnn1-2,0,0.22067465,12989 -290471,CC(C)(C)C(=O)N1CCC2CC1c1cc(Cl)ccc12,0,0.25644898,10980 -290480,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C)c1,0,0.33752644,7588 -290482,CN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21,0,0.5312905,3102 -290484,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)S(=O)(=O)c1ccccc1,0,0.28779534,9476 -290500,CCN(CC)CCCC(C)Nc1nccc2cccc(Cl)c12,0,0.31902167,8215 -290504,C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2,1,0.85340714,181 -290520,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N2C1=NC,0,0.10963435,20661 -290524,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2C1=NC,0,0.083553456,22188 -290532,CCCN=C1N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,0,0.13220192,19004 -290548,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)C(=NCc3ccccc3)N21,0,0.25250268,11192 -290551,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)C(=NCc3ccccc3)N21,0,0.25832924,10897 -290600,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,0,0.11867692,20025 -290628,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1,0,0.3391565,7540 -290649,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1,0.710855,1019 -290656,CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2ncnc3nc[nH]c23)C(O)C1O,0,0.18295595,15410 -290674,CC(C)C(=O)Nc1cccc(COc2ccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)c1,0,0.74612725,739 -290679,CN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.4640086,4281 -290684,CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.47484747,4056 -290688,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1Br,0,0.5597722,2688 -290695,O=[N+]([O-])c1cccc(COc2cccc(CN3CCCC3)c2)c1,0,0.37302205,6435 -290702,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCCCC2)cc1,0,0.57701206,2456 -290755,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1,0,0.0885841,21921 -290827,Oc1ccc(C=NNc2ccccn2)c(O)c1,1,0.50316876,3524 -290828,CN(C)c1ccc(C=NNc2ccccn2)c(Cl)c1,0,0.38063776,6217 -290844,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cccc(B(O)O)c1,0,0.36594447,6647 -290849,Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N,1,0.8106058,361 -290909,Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12,0,0.40656206,5513 -290939,CN(C)c1ncnc2c1ccn2C1OC(CO)C(O)C1O,1,0.43125018,4949 -290998,Cc1nc(CN2CCCCC2)c(O)c(=O)[nH]1,0,0.23794289,12020 -291003,CCC1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.21580416,13254 -291008,Cn1c(=O)c2c(nc(CCC3CCCC3)n2C)n(C)c1=O,0,0.34192485,7436 -291010,CCOC(=O)n1cnc2nc(N)nc(SC)c21,0,0.1821694,15477 -291014,CCOC(=O)N1C(=O)NC(=O)C1c1ccc(OC)cc1,0,0.15973847,17099 -291040,Cc1cccc(C2NC(=O)c3ccccc3N2)c1,1,0.49045512,3746 -291045,Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2C1CC(O)C(CO)O1,1,0.68194383,1261 -291050,CCN(CC)c1ccc(C2NC(=O)c3ccccc3N2)cc1,1,0.6510169,1544 -291083,NC(=S)NN=C1CCCCCCCC1,0,0.2414922,11803 -291095,NC(=S)N=Nc1ccc(O)cc1,0,0.23853695,11981 -291112,COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,0,0.688115,1202 -291120,CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0,0.21464829,13311 -291141,NCC1OC(n2cnc3c(N)ncnc32)CC1O,0,0.32921773,7852 -291154,CC(=O)OCC1OC(COC(C)=O)(c2ccc(C)cc2)C(OC(C)=O)C1OC(C)=O,0,0.2232625,12842 -291166,O=c1[nH]c(=O)c2cc3ccccc3nc2[nH]1,0,0.3678208,6593 -291172,CC(=O)Nc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(NC(C)=O)cc2)cc1,0,0.40697834,5501 -291193,COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1O,1,0.5540552,2758 -291198,COc1cc(C2c3cc4c(cc3OC(NNC(N)=S)C2C)OCO4)cc(OC)c1OC,1,0.7706229,584 -291208,CC(C)C(Cl)=NOC(=O)Nc1ccc(S(N)(=O)=O)cc1,1,0.27049083,10277 -291230,O=C(O)c1ccc(NN=Cc2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.3167449,8313 -291231,CCOC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(=O)OCC)cc2)cc1,0,0.2964939,9116 -291278,COC(=O)c1cc(C)ccc1/C=C1/Cc2c(C)cc(C)cc2C1=O,0,0.759464,659 -291279,COc1ccc(-c2cc(-c3ccccc3)nc(N)n2)c(O)c1,0,0.8090043,371 -291291,CCN(C(C)=O)c1cnc(C=NNC(N)=S)c2ccccc12,1,0.40508583,5545 -291356,CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1,1,0.6914187,1165 -291376,Clc1nnc2c3ccccc3ccn12,0,0.22556177,12718 -291378,Cc1c(-c2ccccc2Br)nc2ccccc2c1C(=O)O,0,0.61544955,1913 -291380,NC1(C(=O)O)CSSC1,1,0.26363713,10621 -291390,COc1cc2c(cc1OC(C)=O)CCCCC2=O,0,0.30639458,8748 -291415,Cc1cccc(N2CCC3(CC2)C(=O)NC(=O)NC3=O)c1,0,0.2199889,13031 -291462,CC(C)(C)CCN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.14638552,18021 -291468,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCCC2CCCC2)CC1,0,0.33309925,7724 -291478,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CCCC2CCCC2)CC1,0,0.24810809,11433 -291512,COC(=O)[C@H](Cc1ccc(O)cc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.3532146,7057 -291593,CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,0,0.3284733,7876 -291598,C[N+](C)(C)CC1CCCC1=O,0,0.29293686,9254 -291615,COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12,0,0.6464262,1579 -291625,CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1,0,0.8823949,95 -291647,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.47525188,4050 -291649,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C,0,0.37990066,6232 -291653,C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.36913812,6542 -291655,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.46752408,4195 -291707,CCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.28104538,9760 -291727,O=C(O)CCCOc1ccc(Cl)cc1Cl,0,0.2814009,9741 -291730,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21,0,0.6693899,1366 -291735,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)O,0,0.42166644,5161 -291750,CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.17398319,16063 -291761,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.14123468,18393 -291764,CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.18366875,15372 -291769,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.17334251,16103 -291771,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(C)CC(=O)N12,0,0.36558774,6655 -291774,O=C1NC(Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc(Cl)ccc21,0,0.8377518,233 -291783,O=CC(O)C1OC(=O)C(O)C1O,0,0.40698448,5500 -291789,O=C(c1ccccc1)N1CCCCC1,0,0.16366237,16784 -291805,CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,0,0.50985515,3421 -291807,O=C(O)c1cccc(Br)c1,0,0.16857563,16447 -291833,O=Cc1cc2c(cc1[B-](F)(F)F)OCO2,0,0.43414506,4881 -291854,COc1ccccc1C=CC(=O)C=Cc1ccccc1OC,1,0.85015184,192 -291869,CSCCC1NC(=O)C(C(C)=NNC(N)=O)=C1O,0,0.14427038,18186 -291894,O=[N+]([O-])c1ccc2c(c1)C(=NO)c1cc(Cl)c(Cl)cc1-2,0,0.8651538,144 -291916,O=CNC1(c2ccccc2)CCCCC1,0,0.36886266,6553 -291921,Cc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1,0,0.41651294,5279 -291941,Cc1c(CCNC=O)cc(C)c2c3c(oc12)CCCC3,0,0.66366786,1428 -291948,O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCO2,0,0.2610334,10771 -291984,O=[N+]([O-])c1ccc(SNc2ccccc2)c([N+](=O)[O-])c1,0,0.56718016,2577 -292010,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO,0,0.67240757,1347 -292012,CC(=O)Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.4538006,4486 -292017,COc1cc(Br)c(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,0,0.6153083,1915 -292028,CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1,0,0.17269613,16161 -292030,O=C(NN=Cc1ccccc1Cl)c1cccc2ccccc12,0,0.66948485,1365 -292031,CCOc1ccc(C=NNC(=O)c2cccc3ccccc23)cc1OCC,0,0.8223304,304 -292043,O=C(O)C1(Br)CC12c1ccccc1-c1ccccc12,0,0.6040483,2083 -292102,O=C(O)CC1CCC1CC(=O)O,0,0.13436024,18848 -292114,COC(=O)C1C(OC)=CC(=O)C2CCCCC21,0,0.18802185,15070 -292116,COC(=O)CC1(CC(N)=O)SCCS1,0,0.10032126,21235 -292155,Oc1ccccc1C=NN=CC=Cc1ccccc1,0,0.62169576,1848 -292159,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(Cl)c1O,0,0.47220472,4093 -292168,CCOC(=O)NC1=NCC(C)(C)S1,0,0.16613674,16634 -292199,O=C(O)CC(CC(=O)O)n1cccc1,0,0.12574546,19507 -292202,COC(=O)CC(CC(=O)OC)n1cccc1,0,0.16112816,16996 -292227,CC1=C(C)CC2(CC1)C(=O)NC(=O)NC2=O,0,0.19682458,14454 -292233,CCC1(Cc2ccccc2)C(=O)NC(=S)N(C)C1=O,0,0.20008211,14235 -292234,C=CCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,0,0.1977379,14383 -292239,c1ccc(CNC2CCCCCCC2)cc1,0,0.2878699,9474 -292249,O=c1[nH]c2cc(F)ccc2c2ccc(F)cc12,0,0.6048456,2068 -292265,O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1,0,0.28982323,9385 -292297,[O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1,0,0.50417066,3510 -292314,CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1,0.39721075,5761 -292325,CC(C)n1cc(C#N)c(N)n1,0,0.23313008,12264 -292327,Nc1cc2[nH]c(=O)c3ccccc3c2cc1[N+](=O)[O-],0,0.52957433,3123 -292329,Nc1ccc2c(c1)C(O)c1cccc(C(=O)O)c1-2,0,0.35033602,7149 -292365,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccccc3)c2S1(=O)=O,0,0.56480205,2623 -292384,CC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(C#N)c2)cc1,0,0.13696416,18682 -292401,COc1ccc(CNCCS(=O)(=O)NCc2ccccc2)cc1,0,0.43416992,4879 -292414,CCCCCCCCNCCS(=O)(=O)NCc1ccccc1,0,0.8163839,333 -292424,COc1ccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)cc1,0,0.39162078,5904 -292433,CC(C)C[C@@H](CO)NS(=O)(=O)c1cc(Cl)ccc1F,0,0.19558926,14550 -292442,O=C(Cn1cc(COc2c(F)c(F)cc(F)c2F)nn1)c1ccc(O)cc1,0,0.28735012,9491 -292452,CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.25061616,11287 -292459,CCCCCCCCNS(=O)(=O)CCNCCCC,0,0.43794075,4799 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/metrics.json b/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/metrics.json deleted file mode 100644 index 8e384ed715ef83c6b491d6989c2f13b28bd12acc..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:114b9f7f3de175cb2192a40c098bcc9f6e805762ebfd2a2e3d516ce188373c26 -size 1534 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/predictions.csv b/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/predictions.csv deleted file mode 100644 index bf424bd8fec200270994b7381e5cc896752db07e..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/fold_9/predictions.csv +++ /dev/null @@ -1,23454 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -5,O=C(O)CCCCCCCC(=O)O,0,0.082558945,22303 -13,NCCCC(=O)O,0,0.14194575,18194 -32,O=NN(CCCl)C(=O)NCCCl,0,0.2526014,10858 -47,Clc1cccc(Cl)c1NC1=NCCN1,0,0.24881516,11048 -52,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0,0.44488734,4508 -53,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.3613997,6602 -62,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.5898394,2240 -66,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.7506947,703 -79,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0,0.24538311,11208 -85,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.1420928,18184 -102,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0,0.58356214,2325 -105,NCC(O)c1ccc(O)cc1,0,0.24884775,11045 -138,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.26390094,10318 -165,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0,0.5879152,2276 -183,CC(=O)Nc1ccc(O)cc1,0,0.20549418,13537 -200,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0,0.24693166,11130 -214,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0,0.35791942,6708 -248,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0,0.22564662,12299 -264,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0,0.31132594,8311 -267,O=C(O)c1ccc(OCCn2ccnc2)cc1,0,0.11712597,20041 -287,c1ccc(-n2cnnn2)cc1,0,0.16958344,16072 -295,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0,0.23832451,11560 -297,O=c1[nH]c2cc(Cl)ccc2o1,0,0.27229685,9920 -334,C[n+]1ccccc1/C=N\O,0,0.20431095,13626 -341,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I,0,0.14336048,18092 -356,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12,0,0.26028505,10483 -367,CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0,0.2997225,8766 -393,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0,0.40105334,5518 -396,CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O,0,0.15938248,16844 -412,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0,0.3997548,5550 -456,CCCNC(C)(C)COC(=O)c1ccccc1,0,0.2547694,10756 -464,CN(C)C(=N)N=C(N)N,0,0.1374206,18541 -485,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.08624943,22127 -497,N=C(N=C(N)N)N1CCOCC1,0,0.07976024,22428 -500,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.41246048,5242 -509,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.3252849,7791 -514,COc1c2c(cc3c1OCO3)CCN(C)C2,0,0.31126952,8313 -517,C=CCOc1ccccc1OC[C@H](O)CNC(C)C,0,0.20691857,13433 -520,COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,0,0.47286043,3929 -529,C#CCN(C)[C@@H](C)Cc1ccccc1,0,0.17458412,15691 -535,CCN(CC)c1cc(C)nc2ncnn12,0,0.14104152,18261 -538,C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1,0,0.38299957,5988 -554,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,0,0.21433099,12993 -565,NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O,0,0.2477506,11090 -567,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0,0.3869949,5892 -568,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.4392066,4627 -579,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C,0,0.13009015,19098 -584,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,0,0.8969767,73 -592,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0,0.20047657,13899 -597,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0,0.1609049,16725 -608,CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O,0,0.5168159,3177 -622,O=C(OC[C@@H](O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0,0.54726183,2755 -676,C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0,0.17270008,15832 -699,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,1,0.6496842,1566 -703,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1,0,0.25800747,10588 -718,CNCCc1ccccn1,0,0.17129293,15934 -723,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,0,0.19964145,13963 -728,COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0,0.81384546,347 -747,C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1,0,0.31815055,8038 -770,CN(C)CCC(c1ccccc1)c1ccccn1,0,0.23694849,11644 -796,C[n+]1ccccc1/C=N/O,0,0.20431095,13627 -798,NC1CCCCC1N,0,0.21479094,12961 -810,Nc1c2c(nc3ccccc13)CCCC2,0,0.52571213,3052 -816,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.28583822,9309 -853,CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,0,0.18318218,15108 -872,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,0,0.23810633,11570 -878,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1,0,0.1969695,14152 -882,NCCS,0,0.20999062,13247 -885,Cc1ccc(SCCC(=O)N2CCC(C)CC2)cc1,0,0.13603593,18645 -912,C1=Nc2c(ncnc2N2CCOCC2)Oc2ccccc21,0,0.26341367,10342 -916,COc1ccc(N=c2ssnc2Cl)cc1,0,0.43130162,4802 -919,CCOC(=O)C1=NN(c2ccc(OC)cc2)C(c2ccccc2)CC1=O,0,0.4725642,3935 -936,C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1,0,0.44579706,4493 -940,Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1,0,0.6358497,1730 -977,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,0,0.2601174,10492 -982,COC(=O)c1cc(NC(=O)c2cc(C)oc2C)cc(C(=O)OC)c1,0,0.24070954,11449 -997,CCCCNC(=S)NNC(=O)c1csc(C)c1,0,0.16208631,16639 -1013,COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12,1,0.6299576,1793 -1057,N#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N,0,0.74226314,760 -1075,CC1=C(C(=O)NCc2ccccc2)C(c2cc(Br)cc(Br)c2OC(C)C)NC(=O)N1,0,0.49722993,3495 -1081,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.4796818,3819 -1121,CCCn1c(Nc2ccccc2C)nc2ccccc21,0,0.5752947,2424 -1139,COc1ccc(-n2nc(C(=O)c3cccs3)cc(-c3nc4ccccc4[nH]3)c2=N)cc1,0,0.8756205,129 -1146,Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C,0,0.20039134,13905 -1180,Cc1cccc(NC(=O)C2CCCC2)c1,0,0.19921291,13991 -1183,Cc1ccc(-c2noc(CNc3ccccc3)n2)cc1,0,0.2849881,9346 -1197,CC(=O)c1cnc(N(C)C)s1,0,0.21578902,12898 -1226,Cc1nn(C)c(C)c1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.20216806,13771 -1240,CC1=CC(C)(C(Cl)Cl)C(C)=CC1=O,0,0.27856624,9638 -1243,Cc1cc2n(n1)SC(Nc1ccc(F)cc1)N2,0,0.2155135,12914 -1256,COc1cccc(CNc2ccc(N3CCC(C)CC3)cc2)c1OC,0,0.40868756,5329 -1266,CC1CN/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)N1,0,0.4472848,4465 -1280,Cc1cc2c(NCC(C)O)ncnc2s1,0,0.31658322,8091 -1294,CC(C)NC(=O)c1cc2c(s1)CCCC2,0,0.45427763,4318 -1299,COC(=O)C(NC(=O)c1ccc(C)cc1)(Nc1cccc(C)n1)C(F)(F)F,0,0.2188273,12707 -1326,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccco1,0,0.3324333,7544 -1334,CCC(C)OC(=O)c1cc(C)nc2c(Br)cc(Br)cc12,0,0.6506057,1556 -1343,CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccco1,0,0.3865871,5908 -1348,Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1,0,0.5815684,2348 -1349,CCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.37139013,6306 -1355,CCC(NC(=O)C1CCC1)c1ccc(C)cc1,0,0.20646946,13465 -1375,Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl,0,0.28512117,9336 -1380,CCCC(=O)n1nc(-c2ccccc2)nc1SC,0,0.1407527,18284 -1390,COc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1,0,0.24500321,11227 -1394,Cc1cccc(N2C(=O)CCC2=O)c1,0,0.16186604,16653 -1410,COc1ccc(CCN)cc1OC,0,0.19077945,14599 -1413,CC(C)=CCC/C(C)=C/C(=O)O,0,0.35907793,6676 -1416,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.08256292,22302 -1437,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.26565146,10229 -1449,COc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1OC,0,0.81319577,352 -1488,O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccccn1,0,0.30206892,8684 -1492,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.14143366,18234 -1494,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.092424,21757 -1495,CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1,1,0.30905744,8399 -1524,COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(C)=O)c3c2)cc1,1,0.5471228,2757 -1528,CC(C)C(NC(=S)NCc1ccccc1)C(=O)O,0,0.19883832,14026 -1548,Cc1cc(=O)c2ccc3ccccc3c2[nH]1,0,0.5975998,2146 -1557,CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.16945729,16087 -1565,CC(C)CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.16681884,16267 -1583,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.20159581,13808 -1586,CCN(CC)C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1,0,0.08388872,22257 -1597,COc1ccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.41848195,5113 -1656,CCCn1c(=N)n(CC(=O)O)c2ccccc21,0,0.19461748,14339 -1662,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1,0,0.19641472,14204 -1663,Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1,0,0.14421968,18029 -1667,CCOc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.24503143,11225 -1674,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.08391674,22255 -1687,CCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c2ccccc12,0,0.49282274,3590 -1691,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.1122457,20414 -1719,Cc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1,0,0.7437084,750 -1736,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(O)cc1,0,0.14274521,18136 -1773,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(O)cc1,0,0.18005906,15324 -1776,COc1cccc(NC(=O)CSCC(=O)O)c1,0,0.11100969,20497 -1787,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.34710595,7060 -1793,CN1CCN(S(=O)(=O)c2ccc(Br)c3nsnc23)CC1,0,0.33704323,7373 -1816,Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.17922084,15389 -1835,CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12,0,0.34309667,7192 -1852,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccccc1,0,0.23104668,11996 -1854,Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1,0,0.22659029,12237 -1867,NC1=NC2(CCCCC2)N(c2ccc(F)cc2)C(N)=N1,0,0.33880347,7318 -1882,O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1,0,0.2905094,9101 -1892,Cc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O,0,0.434837,4710 -1895,CCCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1,0,0.4663417,4055 -1941,O=C(CCN1CCCC1)Nc1ccc(Br)cc1,0,0.19762102,14102 -1949,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.08176102,22338 -1963,CCn1nnnc1SCC(=O)N1CCc2ccccc21,0,0.15636139,17079 -1966,Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CCOCC2)c1,0,0.10526146,20892 -1985,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccncc1,0,0.21157616,13155 -1996,COC(=O)c1ccccc1NC(=O)CSc1nnnn1C,0,0.119533725,19863 -1997,CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.20511065,13563 -2021,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1,0,0.21406974,13010 -2024,CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1,0,0.20815252,13349 -2040,COc1cccc(C(=O)Nn2c(C)nnc2-n2nc(C)cc2C)c1,0,0.11048366,20530 -2046,CCc1cc2c(N3CCN(C)CC3)ncnc2s1,0,0.34418133,7155 -2069,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2C)no1,0,0.060256865,23154 -2093,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.108232655,20702 -2115,COCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.38002914,6071 -2124,Cc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1,0,0.07390357,22694 -2139,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.079812475,22426 -2142,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1[N+](=O)[O-])N2,0,0.6534118,1521 -2185,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C2CCCC2)CC1,0,0.16596264,16332 -2202,Cc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1,0,0.1710649,15947 -2232,C#CCSc1nnc(-c2ccc(C)cc2)o1,0,0.16883829,16131 -2255,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1,0,0.118386835,19951 -2275,COc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1,0,0.6369686,1712 -2285,CC(C)CCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.081656374,22344 -2309,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07987309,22424 -2341,CCOC(=O)N1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1,0,0.14702971,17833 -2346,CC(C)CC(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.13609645,18640 -2358,Cc1ccccc1NC(=O)Cc1ccccc1,0,0.18975787,14678 -2362,C=CCc1c(C)nc(SC)nc1Nc1ccccc1,0,0.2778876,9673 -2391,Cc1cccc(C(=O)Nc2ccccc2N2CCN(c3ccc(F)cc3)CC2)c1,0,0.6579992,1472 -2397,CC(C)(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.08069469,22388 -2402,COc1cccc(C(=O)CSc2nc3cccnc3n2C)c1,0,0.3536948,6849 -2435,Cc1ccc(-c2nnn(CCC(=O)NC(C)(C)C)n2)cc1,0,0.11158373,20454 -2452,COc1ccc(Cc2nnc(N)s2)cc1OC,0,0.19454044,14346 -2460,COc1cccc(-c2nnc(-c3ccc(C)o3)o2)c1,0,0.28507486,9340 -2467,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.25640574,10682 -2477,CCC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.19809343,14071 -2499,Cc1ccccc1C(=O)Oc1ccccc1C(=O)N1CCOCC1,0,0.08758211,22061 -2502,CC(C)c1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.16627915,16310 -2509,c1ccc(CNc2nnnn2-c2ccccc2)cc1,0,0.21833818,12741 -2516,CC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.18538864,14989 -2518,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.15244077,17391 -2552,COCCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C,0,0.2720562,9929 -2559,Cn1nnnc1SCC(=O)NCc1cccs1,0,0.10809702,20710 -2596,O=C(OC(C(=O)NCc1cccs1)c1ccccc1F)c1ccco1,0,0.15665342,17053 -2599,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1OC,0,0.08145578,22356 -2602,COc1cccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)c1,0,0.07025471,22845 -2603,COCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O,0,0.10331195,21026 -2628,Cc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)cc1,0,0.17537701,15638 -2637,Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1,1,0.64060503,1668 -2642,CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1,0,0.20467296,13598 -2656,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccc(OC)cc2)cc1,0,0.2436021,11299 -2672,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C)O2,0,0.097349495,21440 -2687,COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.1670818,16249 -2706,CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(C(C)C)cc1,0,0.5880762,2273 -2707,COC(=O)c1cccc(-n2[nH]nnc2=S)c1,0,0.11754753,20007 -2708,CCCCC(=O)Nc1cc(OC)c(NC(=O)C2CCCCC2)cc1OC,0,0.13169897,18971 -2714,CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.09366681,21676 -2718,CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.047010142,23363 -2734,CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC,0,0.61437273,1945 -2739,CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCCOCC1,0,0.08774324,22049 -2755,O=C(N/N=C/C=C/c1ccccc1)c1ccccc1Br,0,0.53583384,2906 -2756,CCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1,0,0.12154807,19703 -2761,Cc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.17017323,16017 -2765,CCOc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1,0,0.33289117,7526 -2786,CCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N,0,0.29056573,9098 -2794,CC(C)(C)NC(=O)Cn1c(SCC(=O)Nc2nccs2)nc2ccccc21,0,0.14897512,17676 -2800,CC(C)N(C(=O)Cn1c(SCC(=O)Nc2nccs2)nc2ccccc21)C(C)C,0,0.15519786,17170 -2804,Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccccc1)CN2,0,0.15968478,16821 -2829,Cn1c(SCC#N)nnc1-c1cnccn1,0,0.1130527,20352 -2832,COc1ccc(OCc2nc(N)nc(Nc3ccccc3)n2)cc1,0,0.60848683,2007 -2833,CCn1nnnc1SCC(=O)c1cccc(OC)c1,0,0.19425388,14368 -2846,CC(C)(C)n1nnnc1CN1CCSCC1,0,0.1831611,15111 -2893,CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.48271906,3761 -2914,Cc1cc(NC(=O)CN2CCCCC2C)no1,0,0.14425223,18022 -2935,CCOC(=O)N1CCN(C(=O)NC2CCCCC2)CC1,0,0.08846203,22006 -2965,CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.2426074,11339 -2967,CCn1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc2ccccc21,0,0.35166362,6912 -2982,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc2ccccc2o1,1,0.5863964,2298 -2990,CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21,0,0.32667348,7738 -3005,Cc1cc(C)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C#N,0,0.54101837,2829 -3026,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.29405224,8968 -3032,CN(C)C(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.14761655,17777 -3036,Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1,0,0.409609,5306 -3049,Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.24531032,11213 -3055,Cc1ccccc1NC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.12795368,19238 -3061,CCOC(=O)c1cc2occc2n1CC(=O)NCCOC,0,0.09841845,21379 -3063,CCC1CCCCN1C(=O)c1c(-c2ccccc2)noc1C,0,0.2978141,8827 -3083,O=C(c1cccs1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1,0,0.67239994,1324 -3090,CCCc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.28444636,9373 -3116,CC(=O)c1sc(NC(=O)C(C)(C)C)nc1C,0,0.35174373,6909 -3117,c1ccc(OCCSc2nc3ccccc3[nH]2)cc1,0,0.39232615,5757 -3121,CCOC(=O)CCCNC(=O)c1cncc(O)c1,0,0.118783034,19918 -3132,COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC,0,0.30662465,8497 -3154,COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1,0,0.13989583,18350 -3159,CCCCC(CCC(=O)Nc1nccs1)C(=O)O,0,0.12550278,19412 -3163,CCOC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.23333599,11846 -3164,COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc1,0,0.38170883,6026 -3175,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.18316323,15110 -3176,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1,0,0.59316295,2207 -3179,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccccc2)S(C)(=O)=O)CC1,0,0.12670784,19319 -3198,O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.109486446,20608 -3200,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.24831049,11072 -3203,CCCOc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1,0,0.14641343,17882 -3222,COc1ccc(OC)c(C2SCCN2S(C)(=O)=O)c1,0,0.20977,13259 -3240,CSc1nc2ccc(S(=O)(=O)N(C)C)cc2s1,0,0.27042508,10007 -3269,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(C)=O,0,0.14399724,18045 -3273,COc1cc2cc(CN(CCO)C(=O)c3cccs3)c(=O)[nH]c2cc1OC,0,0.42877135,4861 -3299,COC(=O)Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.1503976,17550 -3331,COc1ccc(OC)c(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.11632119,20121 -3333,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1,0,0.16473116,16437 -3347,COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(C)=O)cc2c1,0,0.3268906,7729 -3354,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1,0,0.6367584,1715 -3363,CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)C1,0,0.13475586,18756 -3382,Cc1c(NC(C)c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.33958632,7293 -3389,Cc1occc1C(=O)NCc1ccc(C(=O)O)o1,0,0.08049236,22396 -3393,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,0,0.22783035,12152 -3394,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1OC,0,0.070270084,22844 -3398,CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14524488,17955 -3418,CC(C)c1nnc(NS(C)(=O)=O)s1,0,0.22849713,12116 -3431,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.24980918,10992 -3443,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1,0,0.0847763,22211 -3456,CC(C)(C)Cc1nnc(NS(C)(=O)=O)s1,0,0.24201187,11374 -3472,CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c(C#N)cc2c1,1,0.8355823,254 -3505,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1,0,0.12641045,19336 -3529,COC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.26457644,10287 -3535,COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.29892,8792 -3541,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1,0,0.17383684,15752 -3547,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1,0,0.24601813,11178 -3565,O=S(=O)(c1ccccc1)N1CCCCC1c1cccnc1,0,0.22100593,12572 -3570,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O,0,0.21438274,12989 -3574,Cn1c(SCCC(=O)O)nnc1-c1ccncc1,0,0.07648087,22581 -3584,CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(C)(=O)=O,0,0.084963135,22197 -3612,Cc1ccc(NC(=O)c2cc(NC(=O)CCC(=O)O)ccc2N2CCCCC2)cc1,0,0.24591935,11182 -3613,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.14006938,18336 -3618,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C)c1C,0,0.11176974,20442 -3624,Cc1nnnn1-c1cccc(C(=O)O)c1,0,0.078403965,22482 -3628,COc1cc(Cl)c(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.34423804,7149 -3641,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1,0,0.10757894,20738 -3651,Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.39557898,5659 -3680,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1,0,0.12691621,19308 -3683,Cc1ccc(N2/C(=N/c3nc(C)cc(C)n3)NC(=O)CC2C(=O)O)cc1,1,0.18802403,14797 -3703,CN1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1,0,0.122878,19605 -3718,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.27416742,9839 -3722,CCC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,0,0.51450944,3220 -3743,Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O,0,0.72501636,882 -3776,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,0,0.2049439,13578 -3781,Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C,0,0.1942092,14371 -3799,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.10940469,20613 -3800,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccn2)c1,0,0.20473705,13593 -3816,Cn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21,0,0.1469917,17835 -3837,CC1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.119571984,19859 -3840,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.08435689,22234 -3856,O=c1[nH]cnc2sc(-c3ccccc3)cc12,0,0.5378727,2874 -3860,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.29289305,9008 -3879,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C)cc21,0,0.52786475,3027 -3880,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C)CC1,0,0.10137461,21183 -3881,Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1,0,0.19329397,14437 -3882,CCCC(=O)N(CCc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.41269553,5239 -3891,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)O)CO1,0,0.21343894,13047 -3895,CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14067048,18292 -3903,Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.26139265,10427 -3905,COC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,0,0.2382269,11564 -3913,O=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.20276824,13731 -3920,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.15980303,16814 -3944,Cc1nn(CC(=O)O)c(C)c1Cl,0,0.1522924,17404 -3975,Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.63704294,1710 -3980,Cc1ccnn1CCSCC(=O)O,1,0.0904562,21891 -3986,COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC,0,0.37112367,6316 -3987,CC(C)c1nccn1CCC(=O)O,0,0.14942847,17635 -4012,CC(=O)c1cnc2c(C(=O)O)cnn2c1C,0,0.08392816,22254 -4017,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.2666454,10176 -4024,Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1,0,0.10072007,21231 -4038,COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,1,0.1626738,16604 -4041,CC(C)CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.12964611,19125 -4047,COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.14131393,18245 -4048,COCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.13092893,19036 -4067,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1Cl,0,0.34753385,7039 -4073,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1,0,0.09732276,21442 -4076,Cc1cc(=O)c2cccc(Br)c2[nH]1,0,0.35694632,6734 -4082,Nc1cc(C(=O)O)ccc1N1CCCCC1,0,0.14310241,18113 -4100,O=S(=O)(Nn1cnnc1)c1ccccc1,0,0.12318973,19586 -4105,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.25150985,10909 -4108,Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Br,0,0.13398875,18808 -4120,CN(C)CC#CCC(O)(c1ccccc1)C1CCCC1,0,0.15689065,17036 -4139,CC1(C)CC(=O)C=C(NCCN2CCNCC2)C1,0,0.115878455,20156 -4160,O=C1c2ccccc2-c2nc3ccccc3nc21,0,0.59651256,2163 -4211,CCCc1c(C)c2c(C)[nH]nc2oc1=O,0,0.32282406,7878 -4235,COc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.2699449,10024 -4253,COC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1,0,0.16969723,16067 -4256,Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccco3)o2)cc1,0,0.12157716,19698 -4289,Cn1cnnc1SCc1nc(N)nc(Nc2ccccc2)n1,0,0.32268867,7881 -4308,Cc1ccccc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1,0,0.1382314,18473 -4316,Cc1ccc(CNc2oc(C)nc2C#N)cc1,0,0.36409655,6533 -4339,CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1,0,0.16571105,16353 -4387,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12,0,0.4610294,4155 -4393,CC(=O)Oc1ccc2nc(-c3cccs3)oc(=O)c2c1,0,0.3821223,6015 -4419,Cc1cc(NCCO)c2ccccc2n1,0,0.28626892,9291 -4437,CCCCNc1cc(=O)oc2ccccc12,0,0.26468557,10280 -4445,CCCC(=O)NCCc1ccc(F)cc1,0,0.12299971,19601 -4446,CC(C)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.21184675,13142 -4466,O=S1(=O)C=CC(Nc2ccccc2)C1,0,0.17665166,15554 -4483,CCc1ccc(C(=O)c2cncc(Br)c2)cc1,0,0.34457883,7134 -4485,O=C(Nc1ccc(Cl)cc1)c1cccs1,0,0.34821433,7015 -4486,O=c1oc(-c2cccs2)nc2ccccc12,0,0.36437586,6527 -4487,O=C(Nc1ccccc1F)c1cccnc1,0,0.17824501,15448 -4490,Cc1ccc2c(N)c(C#N)sc2n1,0,0.52013886,3135 -4499,CC(C)NC(=O)Cc1ccc(Br)cc1,0,0.22564186,12300 -4500,O=[n+]1c2c(n([O-])c3ccccc31)CCC2,0,0.21528237,12928 -4504,Cc1ccc(SCC(=O)NC(C)(C)C)cc1,0,0.19902782,14009 -4509,CNC(=O)CSc1nnc(-c2cccs2)o1,0,0.110617146,20519 -4515,COc1cccc(-n2cnnn2)c1,0,0.15168957,17453 -4519,C=C(C)Cn1c(=S)[nH]c2ccccc2c1=O,0,0.18791825,14807 -4526,O=S1(=O)CC(O)C(Nc2ccccc2)C1,0,0.19859907,14036 -4569,COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)c1,0,0.12142415,19712 -4592,CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.74234784,758 -4603,O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.09021914,21904 -4631,CCC1CC(CSc2ncn[nH]2)OC1=O,0,0.16186318,16654 -4645,COC(=O)C1C(O)=C(C=NCc2ccccc2)C(=O)CC1(C)C,0,0.22727405,12188 -4668,Cc1cc(F)ccc1NCc1cccnc1,0,0.24756394,11098 -4689,CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0,0.2509218,10934 -4705,CC(C)CCn1c(CCCO)nc2ccccc21,0,0.22528471,12324 -4724,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.28008634,9563 -4735,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(F)cc1,0,0.19831748,14056 -4754,Cc1ccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)cc1,0,0.42503345,4945 -4773,COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1,0,0.15554544,17149 -4777,CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1,0,0.24957447,11006 -4789,CCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1,1,0.27819806,9652 -4830,COc1ccc(COC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.14520167,17957 -4865,CCn1ccnc1C(O)c1ccccc1OC,1,0.22417344,12374 -4891,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.115750395,20164 -4892,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(F)cc1,0,0.21303105,13071 -4915,O=C(c1ccco1)N1CCN(C(=O)c2cccs2)CC1,1,0.09970023,21292 -4937,CC(=O)Nc1ccc2nc(N)sc2c1,0,0.22093777,12575 -4954,Clc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1,0,0.66464907,1400 -4968,O=C(Oc1ccccc1)c1ccc2nsnc2c1,0,0.30267563,8653 -4974,COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1,0,0.2044838,13611 -4979,CCOC(=O)C1C(=O)C(C(C)=O)C(=O)CC1CC(C)SCC,0,0.09853279,21373 -4981,COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccccc2OC)cc1OC,0,0.1269851,19299 -5012,CCOC(=O)/C(C(C)=O)=C1/OC(=O)c2ccccc21,0,0.24351622,11305 -5036,c1ccc2[nH]c(CN3CCCCC3)nc2c1,0,0.24435444,11265 -5037,CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2,0,0.7879622,495 -5039,Clc1ccc(OCc2nc(-c3ccncc3)no2)cc1,0,0.21585917,12893 -5080,CCCCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S,0,0.28892735,9172 -5083,CC1CCCC(N2CCN(C(=O)c3cccc(F)c3)CC2)C1,0,0.12893672,19171 -5087,CC(C)=C1SC(N2CCN(c3cccc(C)c3)CC2)=NC1=O,0,0.31808877,8040 -5098,O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=C1CCCCCC1,0,0.19368114,14415 -5117,CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1,0,0.21241514,13115 -5124,COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1OC,0,0.80023766,425 -5125,CCN(CC)CC#CCC(O)(c1ccccc1)C1CCCC1,0,0.21338557,13051 -5134,O=C(Cc1ccccc1)NCC1COc2ccccc2O1,0,0.253652,10810 -5147,COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.39776593,5599 -5148,COc1cc(OC)cc(C(=O)n2nc(C)cc2C)c1,0,0.17670237,15550 -5159,COc1ccc(C(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1OC,0,0.09899228,21344 -5162,CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.2767813,9725 -5176,CCCCC(=O)OCC(=O)c1ccc(OCC)cc1,0,0.14487049,17977 -5181,O=C(COc1ccccc1)NCC1CCCO1,0,0.12370068,19547 -5200,CCOC(=O)CSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.18803397,14795 -5217,NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.31490242,8164 -5219,COc1ccc(CNCCCO)cc1OC,0,0.16071421,16735 -5221,Nc1ccc2nc(-c3cccs3)[nH]c2c1,0,0.5695871,2481 -5227,Cc1cccc(N2C(=O)CS/C2=N\NC(=O)c2ccc(Cl)cc2)c1C,0,0.3624765,6580 -5228,COCCCn1c(C)nnc1SCC(=O)NCc1ccco1,0,0.0677831,22917 -5230,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1,0,0.7619324,636 -5233,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1,0,0.23718002,11627 -5249,CC(=O)NCCOc1cccc2cccnc12,0,0.2694859,10053 -5269,COc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.4949272,3547 -5273,COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.37741315,6145 -5278,CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.144463,18004 -5281,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F,0,0.66037464,1447 -5283,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1,1,0.22697826,12206 -5288,COC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-],0,0.29771265,8831 -5290,CCc1nc(C)ccc1OCC(=O)N(CC)CC,0,0.124916814,19456 -5308,COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1OC,0,0.66758794,1379 -5336,c1ccc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)cc1,0,0.7761482,551 -5340,CC(C)(C)C(=O)Cn1c(NCCO)nc2ccccc21,0,0.24476576,11241 -5360,CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O,0,0.4845157,3733 -5374,Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1C,1,0.637251,1709 -5375,O=[N+]([O-])c1ccc(Cl)cc1Sc1cccc2cccnc12,0,0.76537234,617 -5384,O=C(CSc1nnnn1-c1ccccc1)NCc1ccco1,0,0.1558036,17132 -5387,CCC1C(=O)N=C(SCC(=O)Nc2ccccc2)NC1=O,0,0.12697782,19301 -5388,COc1ccc(C(=O)NCCN2CCOCC2)cc1OC,0,0.07808987,22499 -5394,CC1(C)C2([N+](=O)[O-])CN(CCO)CC1([N+](=O)[O-])CN(CCO)C2,0,0.17195086,15888 -5404,CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)OC1=S,0,0.43272412,4763 -5408,Cn1c(-c2ccccc2Br)n[nH]c1=S,0,0.2818683,9478 -5428,COc1ccc(CN(C(=O)c2ccco2)c2ccccc2)cc1,0,0.41893786,5094 -5451,O=C(NCc1ccco1)c1sc2ccccc2c1Cl,0,0.3585941,6691 -5475,CN(C)c1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1,0,0.40902895,5321 -5507,O=C(NCC(O)CO)c1ccc2[nH]c3ccccc3c2c1,0,0.27008504,10019 -5511,CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(CC)OC1,0,0.15002625,17580 -5523,O=C(Nc1ccccc1)NC1CCS(=O)(=O)C1,0,0.09463175,21619 -5580,Cn1c(=O)c2c(ncn2CC(COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)n(C)c1=O,0,0.59478015,2192 -5602,CCOC(=O)CSc1nc(C)c2ccccc2n1,0,0.22376615,12400 -5614,COc1ccc(Br)cc1CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.30415994,8597 -5617,CCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2)C1,0,0.09292774,21727 -5620,COc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.286944,9268 -5621,CCOc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,0,0.088085786,22026 -5625,CC(C)(C)OC(=O)N1CCOCCOCCNCCOCCOCC1,0,0.098484606,21375 -5651,COc1ccc(C(C#N)N2CCOCC2)cc1,0,0.22772557,12165 -5668,Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1Cl,0,0.36117685,6610 -5669,O=C(Cc1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.18517604,15004 -5683,COc1ccc(NC(=O)c2cccs2)cc1,0,0.25560057,10716 -5694,Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1,0,0.0821316,22323 -5697,CCC(C)N1CCCC1C(=O)Nc1c(C)cc(C)cc1C,0,0.15000172,17582 -5709,CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.6052612,2044 -5712,COc1ccccc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.08041009,22401 -5715,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)C1CCCC1,0,0.08857851,21999 -5722,CCOC(=O)c1c(N)sc(C(=O)N2CCCCC2)c1C,0,0.17199053,15885 -5723,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1,0,0.16830395,16166 -5729,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.19134557,14554 -5736,CCOC(=O)Cc1csc(NC(=O)c2ccc(NC(C)=O)cc2)n1,0,0.108441494,20692 -5764,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,0,0.14996158,17585 -5778,COC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1,0,0.081165075,22366 -5790,CCOC(=O)N1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1,0,0.13869388,18442 -5793,CC(=O)Nc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.14472382,17988 -5799,CC(C(=O)N1CCCc2ccccc21)N1C(=O)c2ccccc2C1=O,0,0.22807682,12142 -5801,CC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(C)=O)cc3)CC2)cc1,0,0.2761674,9748 -5804,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.61778104,1907 -5841,Cc1cc2c(C)nc3ccccc3c2o1,0,0.5516656,2694 -5847,Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)cc1,0,0.46085495,4158 -5875,COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.18611132,14935 -5887,CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1,0,0.48378658,3741 -5895,CC(C)C(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1,0,0.091762304,21804 -5916,CCNCCC(=O)N1c2ccccc2Sc2ccc(NC(=O)OCC)cc21,0,0.46003985,4180 -5948,CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccc(C)cc5)o4)nnc3c2c1,0,0.69286454,1124 -5965,COCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3,0,0.41570675,5172 -5969,CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC,0,0.12150883,19705 -5972,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.23669502,11651 -5976,CCCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.70044094,1064 -5977,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.17717479,15513 -5979,COc1ccc(Nc2ncnc3ccccc23)c(OC)c1,0,0.6110395,1984 -6003,COC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.22285622,12453 -6026,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.18398498,15062 -6037,COc1cccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1,0,0.5550249,2658 -6058,Cc1cc(C(C)(C)C)oc1C(=O)NCCCNC(=O)c1oc(C(C)(C)C)cc1C,0,0.53396994,2938 -6090,CC1=CCC2C(=O)N(c3cc(C)on3)C(=O)C2C1,0,0.17270163,15831 -6106,COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12893367,19172 -6111,CCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.3175771,8060 -6158,CC(C)CC(c1nnnn1C(C)C)N1CCN(c2ccccc2)CC1,0,0.13537672,18697 -6159,COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.21417223,13005 -6164,Cc1ccccc1NC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.16968659,16068 -6167,COc1ccc(N=C2SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.21235804,13119 -6172,COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1,0,0.53937596,2852 -6253,O=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.69337213,1120 -6256,Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1,0,0.80772287,380 -6263,CCCn1nnc(NC(=O)COc2ccc(CC)cc2)n1,0,0.11627329,20127 -6265,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1,1,0.24306881,11316 -6267,CCC(=O)NCCc1nc2ccccc2n1Cc1ccccc1,0,0.24433173,11268 -6271,CCOc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.59716475,2149 -6301,CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.12569812,19392 -6303,O=c1c2c(-c3cccs3)csc2ncn1-c1ccccc1,0,0.671085,1341 -6310,Cc1cccc(C)c1OCc1n[nH]c(=S)o1,0,0.26088747,10451 -6334,Cc1ccccc1NC(=O)NCC1CCCO1,0,0.10871774,20667 -6341,Cc1ccc2nc(C)cc(N3CCOCC3)c2c1,0,0.38164046,6031 -6346,CCOc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.22659695,12236 -6347,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1,0,0.6872821,1179 -6351,CC(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,0,0.5812939,2351 -6375,CC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1,0,0.57592934,2413 -6416,C=CCNc1nc(-c2ccc(Cl)cc2)cs1,0,0.43825686,4646 -6418,CC1CCCCN1Cc1c(C#N)c2ccccc2n1C,0,0.25137216,10915 -6458,CCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12,0,0.21085036,13194 -6465,Cc1ccc(NC(=O)CCN2C(=O)CSC2=O)c(C)c1,0,0.10258108,21089 -6488,Cc1nccn1CC(O)COc1ccccc1,0,0.154468,17229 -6544,CC1CCc2c(nc3ncnn3c2Nc2ccc(OC(F)(F)F)cc2)C1,0,0.5179698,3165 -6545,CCCOc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1,0,0.27003315,10020 -6557,CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC)CC2)c1,0,0.17068192,15977 -6575,COc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.20503728,13572 -6604,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.15016843,17564 -6605,O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1,0,0.62816685,1809 -6614,CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)C1c1cccnc1,0,0.6055497,2039 -6624,CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.40332413,5470 -6642,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.10587503,20855 -6649,Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O,0,0.17597114,15594 -6668,OC1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCC3)CC1,0,0.64914453,1575 -6692,Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1,0,0.88390934,104 -6695,Cc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1,0,0.3726592,6276 -6742,CCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.06914731,22876 -6749,COc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.13451096,18774 -6754,Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1,0,0.10401882,20977 -6776,CCCNC(=O)Nc1ccc2c(c1)nc(C)n2C,0,0.16794325,16185 -6784,Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.38807875,5868 -6802,CCc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.18111585,15249 -6807,CCCc1nnc(NC(=O)CN2CCN(C)CC2)s1,0,0.11564351,20171 -6813,Cc1cc(C)c2c(C)nn(-c3ccccc3)c2n1,0,0.43066597,4821 -6824,CCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N,0,0.16094798,16721 -6838,CCOc1ccc(-c2csc(N)c2C(=O)OC)cc1,0,0.4499713,4409 -6847,COC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.08232543,22311 -6849,N#Cc1ccc2ccn(CC(=O)NCc3ccco3)c2c1,0,0.21091145,13190 -6850,COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.18922202,14712 -6862,O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCc2ccccc21,0,0.6769418,1272 -6865,CCOC(=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.16012873,16782 -6874,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.29099908,9085 -6891,CCN(CC)CC(=O)NCC1(c2ccccc2)CCOCC1,0,0.14344694,18086 -6900,Cc1ccccc1OCC(O)Cn1nnc2ccccc21,0,0.25197268,10885 -6918,CCOCc1nnc(NC(=O)c2ccc(OC)cc2)s1,0,0.15928997,16850 -6931,COc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.3375574,7357 -6932,CCc1ccc(CCC(=O)Nc2ccc(OC)cc2)o1,0,0.2985828,8799 -6955,O=C(c1cccc(F)c1F)N1CCCC1,0,0.12495266,19452 -6962,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1,0,0.24179399,11392 -6970,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.37452996,6225 -7010,CC1Cc2ccccc2N1C(=O)c1cc2sccc2n1Cc1ccccc1,0,0.65984786,1453 -7028,CCOCc1nnc(NC(C)=O)s1,0,0.11690863,20065 -7030,C#CC[N+]1(CC#Cc2ccccc2)CCOCC1,0,0.17288366,15820 -7045,CCOc1ccccc1C(=O)N1CCOCC1,0,0.09150481,21819 -7046,CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1,0,0.57551587,2419 -7100,CCOC(=O)CC1NC(=O)c2ccccc21,0,0.1247152,19470 -7139,CCC(=O)Nc1nnc(SCCOC)s1,0,0.122179426,19651 -7143,CC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.108287476,20700 -7166,Cc1cccc(OCCCn2c(=O)sc3ccccc32)c1,0,0.42190573,5010 -7177,CCn1nccc1C(=O)Nc1ccc(Cl)cn1,0,0.22014067,12623 -7205,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(C)C,1,0.45419258,4324 -7236,O=C(NCc1ccccc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.24216007,11359 -7243,O=C(CCN1CCOCC1)Nc1ccccc1,0,0.17990392,15336 -7244,Nc1nnc(CCOc2ccccc2Cl)s1,0,0.27925333,9603 -7257,COc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1,0,0.19002475,14654 -7266,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.28749752,9240 -7300,O=C(O)c1cnn2c(C(F)F)cc(C(F)F)nc12,0,0.11326481,20332 -7303,Cc1c(/C=C/C(=O)c2cccs2)cnn1C,1,0.6329776,1769 -7306,CC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.37245727,6283 -7355,CN(C)CC1CSCCC1(O)c1ccccc1Cl,0,0.20796686,13365 -7366,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)Cc1ccccc1,0,0.124054424,19518 -7375,Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1,0,0.17882603,15411 -7381,CCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.30446115,8583 -7394,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(Cl)cc1,0,0.64267975,1640 -7403,c1ccc2c(c1)Sc1ccccc1-n1cnnc1-2,0,0.46856177,4008 -7406,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,0,0.10439787,20958 -7414,O=C(CN1CCN(c2ncccn2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21,0,0.50163573,3399 -7443,CN(C(=O)c1nn(C)cc1Br)C12CC3CC(CC(C3)C1)C2,0,0.31386212,8204 -7456,CC1CCCCN1c1nc2nonc2nc1N1CCCCC1C,0,0.33749533,7358 -7457,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccco2)cc1,0,0.17021742,16010 -7465,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.1310457,19029 -7471,C=CCN(CC=C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22806308,12144 -7478,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1,0,0.50587034,3337 -7483,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1,0,0.5215507,3116 -7497,CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.5030667,3381 -7500,Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1C,0,0.14691062,17842 -7520,Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.14645413,17877 -7521,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C)c2)cc1,0,0.19140184,14553 -7524,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.20237033,13759 -7532,Cc1nn(C(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.194401,14358 -7546,C=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.3004552,8740 -7548,C=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,0,0.2580495,10585 -7572,Cc1c(/C=N/O)c2ccccc2n1C,0,0.50138724,3403 -7576,COC(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.17159812,15911 -7582,CC(C)CNC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.2137317,13028 -7583,CCC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.29617098,8887 -7592,Cc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1,0,0.26151234,10421 -7597,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)=C(O)C1,0,0.12096225,19751 -7598,CCOC(=O)N1CCN(C(=S)NC(C)(C)C)CC1,0,0.09983129,21281 -7599,CCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S,0,0.53624076,2901 -7606,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.43447793,4722 -7609,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3sc(C)nc3c2)c1,0,0.28301972,9439 -7626,Cc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1,0,0.65373087,1514 -7632,O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1,0,0.3951092,5671 -7639,CCCCSc1nc2ccccc2n1CC(=O)O,0,0.19486248,14326 -7662,CCCC/C([O-])=N\S(=O)(=O)c1ccc(N=NN(C)C)cc1,0,0.2615918,10417 -7681,CSCCC(NC(=O)OCc1ccccc1)C(=O)O,0,0.12149664,19706 -7724,COc1ccc(-c2cnc3nc[nH]c(=O)c3n2)cc1,0,0.46370032,4104 -7750,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.17997384,15330 -7759,CC(C)C(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C(C)C,0,0.11259229,20388 -7782,CCCCNC(=S)NNC(=O)c1csc(CC)c1,0,0.15985791,16808 -7789,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.23287041,11884 -7793,Cc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.124211505,19508 -7802,Clc1cccc(Cl)c1-c1nnc2cccc(Cl)n12,0,0.19386317,14400 -7819,CN(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.14132346,18243 -7827,CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O,0,0.22079642,12583 -7853,COc1ccc(N2C(=S)N(C(=O)c3ccccc3)C(=Nc3ccccc3)C2=Nc2ccccc2)cc1,0,0.7626084,631 -7856,COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1,0,0.6096211,1996 -7887,Cc1sc(NC(=O)C2CCCO2)c(C(N)=O)c1C,0,0.3013843,8706 -7888,Cc1ccc(NC(=S)NNC(=O)C2CC2c2ccc(C)cc2)cc1,0,0.43370098,4739 -7942,Clc1cccc(CSC2=NCCCN2)c1,0,0.22579846,12286 -7960,CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.27306893,9889 -7998,CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1,1,0.43204296,4784 -7999,CCC1=NN=C(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)N1O,0,0.68842936,1170 -8005,Fc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1,0,0.6849216,1203 -8012,CCOC(=O)C(O)(CC(=O)Nc1cc(F)ccc1C)C(F)(F)F,0,0.13128586,19013 -8014,CCCCCCCCOC(=O)c1ccc(N)cc1,0,0.72965163,841 -8043,Cc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1,0,0.40908536,5319 -8044,CCOc1ccccc1CNn1nnnc1N,0,0.15278102,17365 -8048,O=C(c1ccccc1)c1c[nH]cc1-c1ccccc1,0,0.47392908,3910 -8049,Cc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1,0,0.67510146,1297 -8051,COC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1,0,0.23539115,11732 -8062,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)c1C(=O)OCC,0,0.38952696,5829 -8065,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccc(Br)cc1,0,0.14802155,17755 -8084,CCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C,0,0.18120724,15242 -8085,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1,0,0.15267706,17376 -8089,CCC(CC)C1C(C#N)=C(N)SC(N)=C1C#N,0,0.36088702,6624 -8091,CCC(C)N(CC(C)C)C(=S)SC(NC(C)=O)C(Cl)(Cl)Cl,0,0.38816273,5865 -8096,CCOC(=O)C(C(=O)OCC)C1CS(=O)(=O)CC1C(C(=O)OCC)C(=O)OCC,0,0.1226102,19623 -8099,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,0,0.44961572,4414 -8108,COc1ccc(CCNC(=O)c2nonc2N)cc1,0,0.18297625,15131 -8124,CCOC(=O)c1c(NC(=O)CC(C)C)sc(C(C)=O)c1C,0,0.21973865,12646 -8140,COc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1,0,0.41321966,5230 -8156,O=C(CCSc1ccc(Cl)cc1)N1CCOCC1,0,0.12643903,19333 -8157,CC(C)NC(=O)c1cc2ccccc2o1,0,0.27594635,9757 -8195,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.08557872,22165 -8200,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,1,0.92350036,42 -8208,Cc1ccccc1NC(=O)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.1375885,18531 -8233,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1,1,0.8994809,71 -8238,Cc1ccc2[nH]ccc(=O)c2c1,0,0.26685956,10169 -8249,CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1,1,0.77039766,580 -8270,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.14648433,17876 -8293,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.13706294,18573 -8332,COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2=O,0,0.59986234,2108 -8369,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1,0,0.13992001,18347 -8370,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1,0,0.24781503,11087 -8374,NC(=O)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.10159978,21167 -8376,NC(=O)[C@@H]1CCOc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.18417609,15052 -8377,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0,0.13593131,18651 -8398,CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.1016267,21166 -8401,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.112845264,20373 -8403,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.11861065,19930 -8404,NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.1929401,14458 -8413,C[C@@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.11911786,19893 -8422,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O,0,0.09754216,21424 -8431,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.10537281,20882 -8448,O=C(Nc1ccccc1)c1ccc(Br)o1,0,0.2466004,11143 -8473,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.104707144,20931 -8479,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)cc2)CCC1=O,0,0.10077109,21227 -8483,O=c1cc(-c2ccccc2Cl)oc2c([N+](=O)[O-])c(O)cc(O)c12,1,0.36823943,6409 -8485,C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.11840792,19949 -8493,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.13748115,18535 -8511,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.081122234,22370 -8543,NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,0,0.17589287,15600 -8571,COc1ccc(Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)cc1,0,0.5682411,2503 -8590,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1,1,0.34493744,7120 -8612,CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.29634976,8876 -8615,CNC(=O)c1snnc1-c1ccccc1,0,0.21044464,13213 -8624,CCCNC(=O)Cn1c(=O)oc2ccccc21,0,0.09476499,21610 -8632,C/C(=N/NC(=O)c1cn(-c2cccc(C)n2)cn1)c1ccc(C)cc1,0,0.3955916,5658 -8633,N#Cc1c(SCc2cccc(Cl)c2)sc(C(=O)c2ccccc2)c1N,0,0.848073,219 -8641,O=C(c1ccccc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.35159028,6916 -8648,Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2,0,0.68849343,1168 -8685,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.31612644,8110 -8699,Cc1cccc(Oc2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)c1C,0,0.80169094,417 -8700,C/C(=N\OC(=O)c1cccc(Cl)c1)c1sc(C)nc1C,0,0.26071,10461 -8711,O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl,1,0.7446677,744 -8730,CC(C)CC(=O)Nc1nc(=S)ss1,0,0.2595745,10517 -8742,CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C,0,0.6927968,1125 -8744,Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,0,0.6740527,1306 -8750,CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1ccccc1Cl,1,0.7965423,446 -8756,NNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.61535364,1933 -8760,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccccc1,0,0.36110207,6615 -8761,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(Cl)cc1,0,0.4221085,5005 -8850,Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1,0,0.21016428,13235 -8858,Cc1cc(Oc2ccccc2F)nc(NCc2ccccc2)n1,0,0.69670534,1088 -8862,CC1CC(NC(=O)N(C)C)N(C)C(=O)N1,0,0.08902552,21974 -8872,CCOC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12,0,0.7190653,932 -8884,Cc1ccc(CC2CC(=O)N(c3nc4ccccc4n3C)C2=O)cc1,0,0.2707908,9991 -8900,Clc1ccccc1Sc1cnc2ccccc2n1,0,0.5755729,2418 -8903,[O-]C1=N/[N+](=C/c2ccccc2Cl)CC1,0,0.3120705,8282 -8906,N#Cc1cnn2c(-c3ccccc3)ccnc12,0,0.2502996,10970 -8923,Cc1nnsc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.39637867,5632 -8937,Brc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.6617497,1432 -8943,CN(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1Cc1ccco1,0,0.08587754,22148 -8947,O=C(Cn1cncn1)N/N=C/c1ccc(Cl)cc1,0,0.22116528,12564 -8950,COC(=O)[C@H](CC(C)C)NC(=O)NCCCc1ccccc1,0,0.11836183,19956 -8989,CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1,1,0.6768685,1273 -9006,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc(OC)c(OC)c1,0,0.50886184,3299 -9028,COc1ccc(/C(C)=N/NC(=O)c2nc(C)cc(C)n2)cc1,0,0.30880904,8409 -9031,COc1ccc(OCCCN2CCCCCC2)cc1,0,0.26665905,10173 -9040,CCOC(=O)c1c(C)c(C)n(Cc2ccc(OC)c(OC)c2)c1C,0,0.4510843,4393 -9055,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(F)cc1,0,0.61073923,1987 -9063,C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2,0,0.20753677,13398 -9065,CC(C)Oc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1,0,0.87432575,135 -9077,C1COCCNCCOCCOCCN1,0,0.17691398,15536 -9127,CC(C)CC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.1552985,17162 -9139,CCCOc1ccc(C(=O)C(CN2CCCC2)c2ccccc2)cc1,1,0.5830347,2334 -9146,O=C1/C(=C/c2ccc(F)c(F)c2)CSc2sccc21,0,0.6495662,1572 -9175,O=C(NCCOc1ccccc1)c1ccccc1,0,0.18433885,15042 -9191,CC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1,0,0.17328197,15786 -9192,CCOC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.30862695,8417 -9213,COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)cc1,0,0.6050258,2046 -9233,Clc1cccc(Cl)c1Cn1cc(Br)cn1,0,0.3391677,7312 -9255,CCOC(=O)c1cnc(SC)nc1Sc1ccccc1,0,0.3085465,8424 -9257,COc1ccc(CN2CCn3ncc(C(=O)Nc4cccc(C)c4)c3C2=O)cc1,0,0.28264192,9452 -9259,O=C(Nc1cccc(Cl)c1)OCc1cncs1,0,0.36740336,6437 -9261,CNC(=O)c1ccc(-c2ccc(OC)cc2)s1,0,0.44290507,4552 -9262,CNC(=O)c1ccc(-c2ccccc2)s1,0,0.3796966,6080 -9265,Cc1cc(C(F)(F)F)c(C#N)c(N2CCOCC2)n1,0,0.22637631,12254 -9290,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.24188624,11385 -9303,O=c1c(-c2ccnn2-c2ccc(F)cc2)cnc2n1CCS2,0,0.32160506,7923 -9306,COc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1,0,0.8374126,244 -9324,O=C(Oc1ccccc1-c1nnco1)c1ccccc1,0,0.21371897,13029 -9330,CS/C(=C\[N+](=O)[O-])Nc1ccccc1,0,0.2815622,9489 -9337,COc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1,0,0.4342847,4726 -9356,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOC,0,0.38622352,5913 -9377,Cc1cc(=O)[nH]c2ccc(Cl)cc12,0,0.41876072,5102 -9400,COC(=O)/C=C/CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,0,0.48533446,3724 -9410,CN(C)C(C/C=N/OCc1ccc(Cl)cc1)=C(C#N)C#N,0,0.35725617,6724 -9418,COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.73369324,811 -9436,COc1ccccc1C(=O)Nc1ccon1,0,0.20144357,13821 -9464,Clc1ccc(-c2n[nH]c3c2CCC3)cc1Cl,0,0.4870445,3697 -9472,CO/N=C/C(=N\Nc1ccc(OC)cc1)C(=O)c1ccc(OC)cc1,0,0.75678706,671 -9473,Cc1ccc(Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1,0,0.7257427,874 -9483,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1,0,0.83645934,250 -9504,COc1ccc(-c2noc(CN3CCCCC3)n2)cc1OC,0,0.15456991,17219 -9505,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccn2)cc1,0,0.13843113,18464 -9510,O=C(O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.1740946,15733 -9511,O=C(O)c1[nH]c2ccccc2c1-c1ccccc1,0,0.28910032,9163 -9514,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.18028022,15308 -9537,O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(F)cc1,0,0.5229109,3093 -9540,O=C(O)Cc1ccc(C(=O)c2ccccc2)s1,0,0.20762692,13390 -9547,CCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C,0,0.21402882,13012 -9560,Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1,0,0.6734991,1310 -9568,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1F,0,0.28983322,9132 -9580,CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,0,0.34978372,6979 -9631,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCS(=O)(=O)C3)CC2)cc1,0,0.06194645,23107 -9650,CCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.73089445,834 -9663,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1,0,0.48238724,3768 -9671,CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21,0,0.6841789,1210 -9704,COC(=O)CSc1n[nH]c(=S)s1,0,0.17216396,15871 -9711,CC(C)(C)C(=O)N(CCN(C(=O)C(C)(C)C)c1ccccc1)c1ccccc1,0,0.36480996,6513 -9718,C=CCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.5436205,2803 -9737,CN(C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.7325174,823 -9745,Cc1cc(C)c(C#N)c(SCc2ccccc2C)n1,0,0.57225305,2454 -9763,CCCCCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.08937179,21959 -9776,O=c1[nH]nc(CNc2ccccc2)c2ccccc12,0,0.35688242,6739 -9777,O=c1[nH]nc(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.5120052,3252 -9782,CN(C)S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.2712707,9969 -9793,NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1,0,0.389318,5833 -9830,CCOC(=O)COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1,0,0.2571187,10644 -9843,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1,0,0.63309664,1765 -9852,COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,0,0.48666728,3702 -9856,CC(C)Nc1ncnc2ccc(Br)cc12,0,0.446281,4483 -9880,CN(C)CCC(=O)NCC1OCCc2ccccc21,0,0.09308751,21715 -9907,CN(C)C(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.4642599,4093 -9908,Cn1cc(SCC(N)=O)c2ccccc21,0,0.18996677,14660 -9921,C=CCc1ccc(OCCOCCN(C)C)c(OC)c1,0,0.17089093,15958 -9925,CN(C)CCOc1ccccc1-c1ccccc1,0,0.4132031,5231 -9932,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.18969399,14683 -9959,CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2)c1C,0,0.56067425,2594 -9963,O=C(NCc1ccco1)c1n[nH]c(=O)c2ccccc12,0,0.1561572,17090 -9971,CC(C)Cn1c(NCCO)nc2ccccc21,0,0.27374578,9856 -9982,CC(/C=C/c1ccccc1)=N\Nc1nc(C)cc(C)n1,0,0.64056164,1669 -9990,CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1cc(C)on1)C(F)(F)F,0,0.24660957,11142 -9996,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C,0,0.23280653,11888 -10028,COC(=O)Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1,0,0.26440027,10297 -10047,O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.3090286,8400 -10050,Cc1ccnc(N/N=C/c2ccco2)n1,1,0.14494656,17973 -10062,CCCn1c(Nc2ccc(Cl)cc2)nc2ccccc21,0,0.6629206,1422 -10102,N#C/C(C(=O)N1CCOCC1)=C1/SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1,0,0.31358632,8219 -10107,CCCc1cc(=O)n2[nH]c(-c3ccco3)nc2n1,0,0.20578516,13515 -10109,O=S(=O)(Nc1cccnc1)c1cccc(Cl)c1,0,0.18898997,14726 -10149,Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1,0,0.1784855,15433 -10150,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.20325904,13694 -10152,CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1,0,0.6423436,1644 -10173,CCOC(=O)C1(P(=O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCC1,0,0.3644097,6526 -10174,CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.9773737,1 -10182,COc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1,0,0.3786507,6106 -10231,CCn1c(=O)cc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc21,0,0.48766297,3682 -10250,CC(C)CCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.21259825,13096 -10257,CCSc1nnnn1-c1ccccc1,0,0.18708363,14874 -10258,CCOc1ccccc1NC(=S)NCc1ccco1,0,0.30547357,8539 -10276,OCCN(CCO)CC(O)COc1ccc2c(c1)OCO2,0,0.15451364,17224 -10313,CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21,1,0.80512804,396 -10320,CC(=O)c1cccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)c1,0,0.10201836,21129 -10324,COc1ccccc1CNC(=O)c1ccccc1NS(C)(=O)=O,0,0.14938375,17638 -10330,Cc1ccc(SC(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.15731868,17007 -10350,CC1CC(C)CN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1,0,0.118956424,19908 -10355,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1,1,0.2787848,9629 -10379,CSc1nnc(-c2ccccc2Cl)o1,0,0.22018532,12620 -10391,CCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.15656593,17061 -10397,C=CCn1c(SCCC)nc(O)cc1=O,0,0.19671638,14175 -10405,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(Br)c1,0,0.8370173,245 -10409,CC(C)(C)c1ccc(OCC(=O)NCCN2CCCC2)cc1,0,0.21012513,13240 -10416,COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2)ccc1O,0,0.88438374,103 -10453,CSC1=N/C(=C\c2ccc(C)cc2)C(=O)S1,0,0.5740134,2442 -10459,CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1Cl,0,0.4240808,4959 -10478,COc1cccc(C(=O)NCCC2=CCCCC2)c1,0,0.10441967,20956 -10482,Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1,0,0.7199186,922 -10532,O=C(COc1ccc(Cl)cc1Cl)N1CCCC1,0,0.1814825,15222 -10535,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.12649103,19332 -10540,O=S(=O)(/N=C(/Sc1ccccc1)c1ccccc1)c1ccccc1,0,0.41073602,5282 -10547,COC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,0,0.5312635,2979 -10554,CC(NC(=O)c1cc2c(s1)CCCC2)C(C)(C)C,0,0.42325407,4982 -10558,O=c1[nH]c2ccccc2c(=O)n1CCCO,0,0.1552337,17168 -10573,COc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.3838602,5967 -10598,COc1cc(Br)cc2cc(C(=O)NCC3CCCO3)c(=O)oc12,0,0.26170665,10414 -10608,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.06396358,23058 -10618,O=C(COc1ccccc1)NCc1ccccc1,0,0.24471445,11243 -10620,Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,0,0.37495598,6211 -10621,COCP(=O)(c1ccccc1)c1ccccc1,0,0.34696054,7066 -10628,CCc1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.22015019,12622 -10632,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C,0,0.13537043,18698 -10636,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1cccs1)cn2C,0,0.2547909,10755 -10640,CC12CCC(C(=O)Nc3nccs3)(OC1=O)C2(C)C,0,0.25372323,10806 -10644,COCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.112262264,20412 -10651,C=CC[N+](C)(C)C/C(Cl)=C(\Cl)c1ccccc1,0,0.26311767,10354 -10656,Cc1ccc(C)c(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1,0,0.33497405,7445 -10678,COC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.33491284,7450 -10682,C=CCc1ccc(OCCCCN2CC(C)OC(C)C2)c(OC)c1,0,0.22059387,12594 -10701,C/C=C(\C)CN1CCN(c2ccc(C)cc2)CC1,0,0.26405317,10314 -10714,CC(C)CNC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.16942956,16089 -10725,CCN(CC)C(=O)Nc1ccccc1C,0,0.15114605,17495 -10739,COc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1,0,0.49485245,3553 -10772,Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O,1,0.26102364,10440 -10776,O=C1OCC/C1=C\c1ccccc1,0,0.32338092,7858 -10786,COc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1,0,0.37137473,6307 -10800,COc1ccc(-c2nn[nH]n2)cc1OC,0,0.10321077,21033 -10804,Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C,0,0.7673031,604 -10832,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(C)c(C)c2)CC1,0,0.08817042,22021 -10838,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1,0,0.24048138,11464 -10842,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2Cl)no1,0,0.35216781,6891 -10860,CCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12,0,0.44925076,4423 -10888,COc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.7329948,817 -10898,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1cccnc1,0,0.15436642,17237 -10901,COc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c(OC)c1,0,0.2746287,9815 -10915,CCCCOCCCNC(=O)CCCOc1ccccc1,0,0.25661376,10670 -10925,CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N,0,0.2871618,9252 -10947,FC(F)(F)c1nnc2ccc(N3CCN(c4ccccc4)CC3)nn12,0,0.19703503,14149 -10968,O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)F,0,0.68202275,1227 -10972,CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(CC)CC)c12,0,0.30307764,8643 -10973,COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O,0,0.47602144,3878 -10975,CCCCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.48274234,3757 -10976,CCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.27802545,9664 -10994,CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12,0,0.525405,3060 -11004,CSc1sc(C)cc1/C=N/O,0,0.37381503,6243 -11040,COC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.24562095,11195 -11044,COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.12534557,19428 -11052,NC(=O)c1cccn1Cc1cccc(Cl)c1,0,0.29710376,8854 -11070,Cc1ccccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.12563796,19399 -11074,CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.3015028,8702 -11080,CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.16713999,16243 -11092,CCCCN(C)CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.14730297,17809 -11095,CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.096223414,21514 -11101,O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1Cl,0,0.16278557,16593 -11112,C/C(NCC(C)(C)C)=C(/C#N)C(N)=O,0,0.09353936,21686 -11131,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1,0,0.21998122,12634 -11133,COc1ccc(OCCOCCN2CCOCC2)cc1,0,0.17019008,16014 -11148,CS(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.17816451,15451 -11165,COc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.5009551,3413 -11166,CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(Cl)cc1,0,0.15639946,17074 -11209,CCOCCOCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.33837685,7331 -11226,CCOC(=O)Cc1csc(N)n1,0,0.1560264,17103 -11228,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.22196801,12502 -11232,Nc1nc(NC(=O)c2ccccc2)nn1-c1ccccc1,0,0.2758623,9765 -11234,N#CC1(Nc2ccccc2)C(=O)Nc2ccccc21,0,0.39600858,5639 -11260,CCCOc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1,0,0.36728105,6440 -11276,Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1C,0,0.18997864,14657 -11301,CC(C)(C)CC(C)(C)NCC(O)COc1c(F)cc(Br)cc1F,0,0.3521922,6889 -11302,CC(=Nc1ccccc1C)C1=C(O)CSC1=O,0,0.3343389,7478 -11320,CCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,1,0.5092369,3291 -11321,CC(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.500019,3435 -11323,CC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1,0,0.108727254,20664 -11333,CC(=O)Nc1ccc(N2CCCC2)cc1,0,0.18995509,14662 -11341,CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OC)cc1,0,0.4009056,5525 -11347,CCc1nn(-c2ccccc2)c(N)c1-c1ccc(OC)c(OC)c1,0,0.5774522,2389 -11350,Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,0,0.2111742,13174 -11360,CCC(C)(C)NC(=O)Cc1ccc(OC)c(OC)c1,0,0.18217377,15184 -11392,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCC2(CC1)OCCO2,0,0.2351556,11748 -11400,C=CCOCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.2538375,10802 -11408,COC(=O)CN1C(=O)C2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O,0,0.07037666,22842 -11429,COc1cc(OC)cc(C(=O)NCCOc2ccccc2)c1,0,0.21036947,13217 -11434,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,0,0.2239544,12388 -11437,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.16989489,16037 -11440,Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,1,0.25629258,10684 -11447,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1C,0,0.08835521,22014 -11454,O=C(O)CCCCNCc1ccccc1,0,0.16177954,16661 -11457,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.19684738,14165 -11475,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.07777024,22513 -11537,CCOCCCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.119175,19889 -11555,Cc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.61656225,1919 -11562,O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1,0,0.4576024,4235 -11567,COc1ccc(NC(=O)C(NC(=O)CNC(C)=O)c2ccc(C)cc2)cc1,0,0.08348648,22272 -11588,Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1C,0,0.24903564,11032 -11606,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.19680072,14167 -11608,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1,0,0.4618739,4137 -11623,COc1ccc(S(=O)(=O)CCC(=O)N(C)c2ccc(OC)cc2OC)cc1,0,0.29443085,8949 -11638,N#CC1=C(N)Oc2n[nH]c(-c3ccccn3)c2C1c1c(F)cccc1Cl,0,0.4438585,4528 -11674,CCCCCCCCCS(=O)(=O)N/N=C/c1cccc([N+](=O)[O-])c1,1,0.73962647,777 -11696,COc1cc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc(OC)c1,0,0.30126798,8711 -11716,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.148735,17695 -11719,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1ccco1,0,0.0900851,21916 -11774,COCCNC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.2176591,12781 -11790,O=C(O)CCS(=O)(=O)Cc1ccccc1Cl,0,0.16483794,16428 -11796,Cc1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,0,0.42164895,5021 -11812,CC(C)CC(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.14842023,17723 -11823,CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OC)cc1,0,0.26878226,10089 -11824,COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.35622793,6759 -11825,COc1ccc(NC(=O)Cn2c(-c3ccccc3)cn(-c3ccc(C)cc3)c2=O)cc1,0,0.4290464,4856 -11828,CC(C)NC(=O)c1ccc(N2CCOCC2)nc1,0,0.16066746,16744 -11847,COc1cc2[nH]c(=O)n(Cc3ccccc3Cl)c(=O)c2cc1OC,0,0.39403403,5703 -11864,Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.5879866,2274 -11881,CC(C)(C)c1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)cc1,0,0.24417004,11278 -11883,Cc1ccc(S(=O)(=O)NNC(=O)c2snnc2C)cc1,0,0.15611604,17094 -11900,Cc1nc2ccccc2cc1C(=O)O,0,0.14295729,18118 -11913,Cc1ccc(CNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.31312242,8237 -11914,Cc1cc(C)cc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)c1,0,0.32234725,7890 -11916,CC(=O)N1CCC(N(C(=O)Nc2ccc(F)cc2)C2CCCC2)CC1,0,0.07285059,22748 -11928,Cc1cc(C)cc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.49158496,3612 -11930,COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.46916854,3999 -11934,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)c1C,0,0.11640651,20114 -11946,Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1,0,0.31590495,8117 -11949,Cn1c(N2CCCCC2)cc(=O)n(C)c1=O,0,0.19917208,13994 -11979,CN(C)S(=O)(=O)c1ccc(-c2csnn2)s1,0,0.16581024,16348 -12010,Cc1noc(C(=O)NCc2ccccc2)c1Cl,0,0.17386438,15751 -12036,CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C,1,0.84097797,239 -12044,CCCCNC(=O)C1CCCNC1=O,0,0.104541965,20946 -12057,CCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1,0,0.1088523,20656 -12060,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.27169952,9949 -12081,CCSc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1,0,0.356755,6745 -12100,COc1ccccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.108747385,20663 -12107,Cc1cc(C)c(S(=O)(=O)NCCn2ccc3ccccc32)c(C)c1,0,0.39435565,5692 -12114,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)O,0,0.16899025,16118 -12122,COc1cc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc(OC)c1OC,0,0.47435796,3905 -12139,CCc1cc2c(=O)n(-c3ccc(Br)cc3)cnc2s1,0,0.5746393,2428 -12143,CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.15066512,17531 -12144,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C,0,0.570857,2469 -12149,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(C)C(=O)O)cc1,0,0.09175304,21805 -12154,CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccccc1Cl,0,0.2011709,13845 -12160,CC(C)CCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.11181393,20439 -12165,O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.25752556,10616 -12184,CCOc1ccc(NC(=O)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.08291408,22292 -12191,Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.19159074,14547 -12212,COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.31169784,8295 -12231,COc1ccc(Cl)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.09678352,21485 -12265,COc1ccc(CCNC(=S)Nc2cc(C)ccc2C)cc1,0,0.3988656,5567 -12268,CC(C)Cn1c(-c2cccs2)nc2ccccc21,0,0.37098452,6320 -12284,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.2705176,9998 -12287,COc1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.24120511,11428 -12291,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)cc1,0,0.101211205,21198 -12298,CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1,0,0.16976362,16054 -12306,CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1,0,0.25706747,10648 -12319,Cc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1,0,0.23810601,11571 -12337,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)c(Cl)c1Cl,0,0.4634638,4112 -12373,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,0,0.09094917,21852 -12409,Cc1cc(=O)oc2ccc(OCC(=O)O)cc12,0,0.15929516,16849 -12423,COC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1,0,0.32342333,7856 -12431,Cc1ccc(SCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.17414625,15727 -12436,CSc1ccccc1NC(=O)c1ccc(Br)s1,0,0.38668385,5902 -12453,COc1ccc(OC)c(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.09586402,21535 -12472,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.13300736,18878 -12519,C=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O,0,0.3215822,7926 -12535,CCN(CC)C(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.16783659,16194 -12541,COC(=O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.17582728,15604 -12555,O=C(NCCO)NC(=S)c1ccccc1,0,0.102436274,21098 -12568,CCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.36999977,6355 -12612,Cc1ccc(CNC(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1,0,0.2924843,9021 -12632,CNC(=O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.07003485,22852 -12664,COc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1,0,0.16365722,16530 -12667,Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1,0,0.9203856,48 -12705,CCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.17452268,15694 -12707,COCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.13916168,18406 -12749,C=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.43225202,4775 -12764,CCOc1ccc(OCCOCCN2CCOCC2)cc1,0,0.19863701,14034 -12795,CC(C)(C)SCCNC(=O)c1ccccc1,0,0.16546756,16377 -12796,COc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.5025801,3389 -12804,Cc1ccc(OC(C)C(=O)N2CCCc3ccccc32)cc1,0,0.29377827,8973 -12812,CC1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.31884506,8020 -12841,CCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F,0,0.1596789,16822 -12845,CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1,0,0.14257242,18146 -12872,Cc1ccc(-c2noc(CN(C(=O)Cc3ccccc3)C(C)C)n2)cc1,0,0.25144276,10911 -12887,CCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C,0,0.24747983,11103 -12895,CCOc1ccccc1-c1nc(-c2cccc(Br)c2)no1,0,0.4613328,4152 -12897,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C,0,0.12069987,19767 -12903,CCOP(=O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)OCC,0,0.42409068,4958 -12912,CC(C)c1nnc(NC(=O)CSc2ccccc2)s1,0,0.23035665,12030 -12930,O=C(O)C1CCCCC1C(=O)Nc1ccccc1Cl,0,0.14275344,18133 -12932,CCOP(=S)(OCC)SCC(=O)NC(C(=O)O)C(C)C,0,0.1172324,20030 -12946,CSc1ccccc1C(=O)NCCCOC(C)C,0,0.15610388,17096 -12950,CCOc1ccc(C(=S)N2CCOCC2)cc1OCC,0,0.13872209,18439 -12963,Nc1cc2ccccc2oc1=O,0,0.2811114,9508 -12976,CSc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.5084966,3306 -12993,CCCCCCCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.19679067,14168 -13013,CCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.13319968,18864 -13033,COC(=O)C1=C(C)NC(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F,0,0.33497894,7444 -13054,CCc1c(C)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c1=O,0,0.10181942,21146 -13080,COC(=O)c1cccc(NS(C)(=O)=O)c1C,0,0.17260115,15837 -13101,CCCCN(CCCC)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.16402285,16499 -13106,COc1ccc(CNS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.19200002,14526 -13108,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1,0,0.08483079,22206 -13113,CC1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.13697581,18582 -13122,COC(=O)CC(N)c1ccc(OC)c2ccccc12,0,0.30475545,8571 -13124,CCCc1nnc(Nc2c3ccccc3nc3ccccc23)s1,0,0.74574035,737 -13125,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1,0,0.09429304,21640 -13143,O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1Cl,0,0.5306151,2986 -13149,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C,0,0.4459036,4491 -13157,CCOP(=O)(c1ccccc1)C1(O)CCCCC1,0,0.27220002,9924 -13170,CC(C)(C)C(=O)NCCCc1ccccc1,0,0.19908948,14003 -13175,CCOc1ccccc1N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1,0,0.52936536,3005 -13183,CC(C)(C)NCC(O)COCc1ccc(Cl)cc1,0,0.32529575,7790 -13193,CCN(CC)C(=O)Cn1nc(C)c2ccccc2c1=O,0,0.15625314,17083 -13194,C=CCN(CC=C)Cc1ccc(C(=O)OC)o1,0,0.24376436,11296 -13202,Cc1cc(C)cc(OP(C)(=O)Nc2ccccn2)c1,0,0.30480745,8568 -13214,Nc1nc(-c2ccccc2)cs1,0,0.30136314,8708 -13226,CCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O,0,0.27876228,9630 -13250,CC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1,0,0.42253727,4999 -13251,COc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OC)c1OC,0,0.5289965,3011 -13263,O=C(COc1ccccc1)Nc1ncccn1,0,0.13849273,18459 -13275,COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C,0,0.27338862,9874 -13298,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1F,0,0.59322894,2205 -13324,CCN(CC)CCCNC(=O)CCc1ccccc1,0,0.1361478,18636 -13338,Cc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,0,0.44886,4430 -13370,COC(=O)C1CCN(CC(N)=O)CC1,0,0.08960861,21948 -13375,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC,0,0.17559391,15624 -13379,Clc1ccc(C2N3CCCN23)c(Cl)c1,0,0.26017374,10487 -13381,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccccc1,0,0.12044026,19788 -13401,COC(=O)COc1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.20152201,13812 -13413,Cc1cccc(/C=N/n2c(C)nnc2C)c1,0,0.35583735,6771 -13421,CSc1cccc(NC(=O)CSc2ccc(C)cc2)c1,0,0.32933828,7636 -13424,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,0,0.14924729,17647 -13440,COc1ccc(O)c(/C=N/c2sc(C)c(C)c2C#N)c1,0,0.75530696,678 -13444,O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)ccc1Cl,0,0.22002782,12630 -13455,COc1ccc(-c2n[nH]c(C)c2-c2cc(OC)ccc2O)cc1,0,0.8009135,422 -13457,CC/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.20374773,13662 -13462,CC1=C(/C=C/C(=O)O)C(C)(C)CCC1,0,0.116815515,20076 -13481,CCOc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.30176026,8693 -13502,Cn1cnc(S(=O)(=O)NCc2ccccc2)c1,0,0.16480395,16432 -13503,Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)c1,0,0.26202887,10401 -13524,CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3OC)cc21,0,0.17700306,15531 -13554,CCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2)c1C,0,0.60355085,2060 -13564,COC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1,0,0.3964574,5630 -13580,Cc1ccc(NC(=O)CCn2cccc2)cc1F,0,0.18013774,15312 -13585,COc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1OC,0,0.17450613,15696 -13629,COCCCNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.14872077,17697 -13633,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0,0.28309265,9433 -13642,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.4001486,5545 -13649,CCn1cc(C2=NC(C)CO2)c2ccccc21,0,0.3508337,6936 -13655,CCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O,0,0.20365271,13669 -13677,COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(F)cc2)cc1,0,0.270988,9984 -13710,Cc1ccc(NC(=O)Nc2cccs2)nc1,0,0.25567058,10713 -13717,COCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.10636589,20813 -13743,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)CCc3ccco3)c(C)n2n1,0,0.49622434,3518 -13770,COC(=O)c1scc(C)c1N/N=C(\C)c1cc(F)c(Cl)cc1F,0,0.51851034,3160 -13847,O=C(O)C1CCC(=O)N1Cc1ccc(F)cc1,1,0.079233296,22445 -13855,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.24728845,11119 -13877,Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c(C)c1,0,0.2877384,9229 -13878,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1C,0,0.8333108,259 -13888,CSc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.47292262,3928 -13932,O=C(Nc1ccccc1)Oc1ccccc1,0,0.28921136,9156 -13947,CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2C)c1C,0,0.5253753,3061 -13952,CN(C)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.17215773,15872 -13960,CCCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1,0,0.13821845,18474 -13985,COCC(=O)Nc1ccc(C(C)C)cc1,0,0.26432416,10300 -13986,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.2702103,10015 -13990,CC(C)NC(=O)c1cccc(Br)c1,0,0.25040412,10963 -13992,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CCOCC2)cc1,0,0.14325595,18100 -13994,CC(C)OCCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.24355134,11303 -14037,O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC(=O)c2ccco2)cc1,0,0.62211716,1868 -14078,COc1cccc(NC(=O)CC2COc3ccccc3O2)c1,0,0.26799896,10119 -14081,CCCn1c(Nc2ccccc2)nc2ccccc21,0,0.4537036,4336 -14104,CCCCn1c(Nc2ccccc2)nc2ccccc21,0,0.4537036,4337 -14126,Cc1cccc(C)c1OCCCCCNCCO,0,0.3981098,5591 -14154,CCc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.8952642,76 -14160,[O-]/[N+](=C\c1ccc(F)cc1)c1ccccc1,0,0.42987445,4838 -14169,CCOC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.27232707,9917 -14190,CC(C)(C)C(=O)NCCn1ccc2ccccc21,0,0.17072918,15973 -14193,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCCCC1,0,0.19436087,14360 -14195,COc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1,0,0.06395142,23059 -14205,COC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)cc1,0,0.2222486,12485 -14208,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32,0,0.30058146,8733 -14216,CCOC(=O)CSc1ncc(-c2ccccc2)nn1,0,0.1603634,16761 -14219,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCCOC)cc1,0,0.21017176,13234 -14224,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(Cl)cccc1Cl,0,0.28411245,9388 -14233,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.09095596,21851 -14248,Cc1nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)nc2c1CCCC2,0,0.40291324,5477 -14256,CC(C)Oc1ccc(C(=O)NC(C)(C)CO)cc1,0,0.22062597,12591 -14312,CC(=O)Oc1ccccc1/C=C1\CCOC1=O,0,0.40055695,5535 -14316,CN(CC(O)CN)CC(O)CN1CCCCC1,0,0.18983926,14672 -14348,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1Cl,0,0.08990874,21930 -14350,Cc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2C)cc1,0,0.2127906,13089 -14355,COCCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.09582522,21540 -14361,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1,0,0.20830806,13335 -14376,Cc1cc(-n2nc(C)cc2C)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.3971787,5612 -14379,CCOC(=O)c1c[nH]c2c(Cl)c(Cl)ccc2c1=O,0,0.45477068,4306 -14395,CC(CNC(=O)C1CCCCC1C(=O)O)c1ccccc1,0,0.07932731,22443 -14398,C=CCN(c1ccc(C(=O)NC(C)C)cc1)S(C)(=O)=O,0,0.19450612,14348 -14408,CCCc1ccc(OC(=O)c2cccs2)cc1,0,0.2715917,9953 -14432,COc1ccc(CCC(N)=O)cc1OC,0,0.15426213,17246 -14445,CC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.48762733,3684 -14451,CCN1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.21327801,13057 -14476,CN(C)CCC(O)(c1ccccc1)c1ccccc1,0,0.41330582,5228 -14487,O=C1C2C3C=CC(C3)C2C(=O)N1CCc1ccccc1,0,0.17290576,15817 -14490,Fc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,1,0.3353155,7438 -14492,COc1ccc(CC(=O)NCc2ccco2)cc1OC,0,0.15830481,16924 -14499,COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.83695763,246 -14510,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.29588142,8906 -14516,C=CCSc1nnc(-c2nnc(SCC=C)n2CC)n1CC,0,0.4819773,3778 -14539,CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccc(F)cc1,0,0.3575986,6715 -14542,Cc1cc(C)cc(C(=O)N2CCCCCC2)c1,0,0.15584166,17126 -14548,CCOc1cc(C=O)c(Br)cc1OC1CCCC1,0,0.5440633,2798 -14553,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1,0,0.5072708,3320 -14570,COc1ccc(NC(=S)NCc2ccco2)c(OC)c1,0,0.2744132,9827 -14571,COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)F)oc12,0,0.52096564,3124 -14572,Cc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1,0,0.3679917,6420 -14578,Cc1cc(C)c2c(=O)cc(C(F)F)oc2c1,0,0.509874,3279 -14592,CC(C)(C)c1ccc(OCCON2C(=O)CCC2=O)c(Cl)c1,0,0.40137672,5509 -14601,COc1ccccc1NC(=O)CSc1ncn(-c2ccccc2)n1,0,0.22725037,12191 -14616,CCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.50851655,3304 -14666,O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.30656916,8499 -14668,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.19329949,14436 -14670,Cc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0,0.09482732,21606 -14671,COc1ccc2c(C)cc(=O)[nH]c2c1,0,0.32536384,7788 -14677,COc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1,0,0.45155847,4382 -14684,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10691975,20776 -14711,CCOC(=O)C1CCCN(CC(O)COc2ccccc2C(C)=O)C1,0,0.095906116,21533 -14717,CC(C)CC(=O)NCCc1ccncc1,0,0.15331082,17321 -14732,c1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1,0,0.3050195,8557 -14760,CN(C)S(=O)(=O)c1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.41033292,5287 -14762,CC1(C)CC(=O)c2c(O)cc(OCc3ccc(Br)cc3)cc2O1,0,0.6144565,1944 -14772,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.4579841,4228 -14818,COC(=O)c1sc(S(=O)(=O)NCc2ccccc2)c(C(=O)OC)c1C,0,0.23070575,12013 -14825,O=c1cc(-c2ccccc2)nc2nc[nH]n12,0,0.20467238,13599 -14826,C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.48916018,3659 -14829,COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Cl,0,0.16675699,16272 -14830,COc1ccc(CCN2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC,0,0.10201559,21130 -14865,Cc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1C,0,0.3993837,5558 -14869,Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.44646966,4480 -14881,Cc1ccc(C)c(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1,0,0.2181863,12751 -14882,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1,0,0.22407074,12378 -14896,C/C(=N\OCC(=O)N/N=C/c1ccc(C)cc1O)c1cccs1,1,0.58030635,2361 -14902,CCOC(=O)N1CCN(C(=S)NC)CC1,0,0.13112052,19023 -14908,CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.24899456,11034 -14915,CC(C)Oc1ccc(C(=O)NC2CCCCC2)cc1,0,0.2544154,10777 -14942,Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1,0,0.52454793,3074 -14949,COc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.45900738,4210 -14952,Fc1ccc(NCc2cccnc2)cc1F,0,0.14844841,17719 -14957,CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1,0,0.4769912,3863 -14961,CC1CN(CCc2ccccc2)CC(C)O1,0,0.197048,14145 -15000,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.37341505,6251 -15009,Cc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.39597484,5642 -15019,O=C1c2ccccc2C(Nc2ccc(Cl)cc2)N1CCN1CCOCC1,0,0.34906554,7002 -15026,CC1=NC(=O)C(N=Nc2cccc(C(=O)O)c2)N1c1ccccc1,0,0.15294716,17349 -15032,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1,0,0.34920093,6998 -15038,CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccco1,0,0.47935352,3824 -15042,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1,0,0.3991996,5559 -15051,Cc1ccc(NC(=O)CCn2nc(C)cc2C)cc1,0,0.14855878,17712 -15058,COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(C)cc4)no3)CC2)cc1,0,0.355439,6779 -15071,CCOC(=O)N1CCN(c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)CC1,1,0.23810503,11572 -15109,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccccc2)C1,0,0.27590245,9762 -15172,CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.16729309,16236 -15215,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CCCC1,0,0.17628044,15573 -15245,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)on1,0,0.21411133,13007 -15317,CCCC(C)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.22917776,12084 -15350,CCn1c(=O)cc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.2517922,10891 -15368,S=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1,0,0.4379658,4654 -15378,CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c1C#N,1,0.85462624,195 -15382,COc1cccc(-c2cc(C(=O)Nc3cccnc3)no2)c1,1,0.37564304,6191 -15389,COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2,0,0.85308707,198 -15393,C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S,0,0.21951786,12655 -15407,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1,0,0.23848987,11554 -15423,COC(=O)CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.2674977,10140 -15426,CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.16032138,16765 -15438,COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1,0,0.6285586,1805 -15445,Cc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1,0,0.41314977,5234 -15448,CCOC(=O)c1c(NC(=O)c2cc(C(C)C)on2)sc(C(C)=O)c1C,0,0.5389214,2858 -15458,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,1,0.1926612,14477 -15460,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCC(OC)OC)cc3)c(=O)c2cc1OCC,0,0.38055876,6059 -15463,CCOc1cc2[nH]c(=S)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC,0,0.4009791,5523 -15470,CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.4938376,3564 -15474,COC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C,0,0.19495843,14321 -15484,O=C(C(NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.3305416,7599 -15493,CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.364474,6523 -15499,COc1cc(-c2nc3cnccn3c2Nc2c(C)cccc2C)ccc1O,1,0.87322825,141 -15537,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.29759622,8836 -15561,CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(O)C(F)(F)F,0,0.1393028,18394 -15598,O=C1NCCN1Cc1ccccc1,0,0.16659936,16287 -15612,C=CCn1c(O)c(N=NC(=S)Nc2cccc(OC)c2)c2ccccc21,0,0.5707391,2471 -15658,Cc1ccc(Cn2cccc2C2=NC(C)CO2)cc1,0,0.33395603,7491 -15677,CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CC,0,0.3849464,5940 -15696,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1,0,0.10543997,20879 -15726,CCc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1,0,0.40096584,5524 -15750,COc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3ccsc3c2=O)cc1,0,0.2110808,13176 -15770,CN(C)CCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.13503498,18733 -15774,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)c(OC)c1,0,0.11897459,19907 -15785,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.2694272,10056 -15788,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSCCO,0,0.08502573,22194 -15793,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3ccco3)cc2)cc1,0,0.27631214,9744 -15817,COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)c(C)c3)nc3cccnc32)cc1,0,0.586156,2301 -15819,CCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O,0,0.21326983,13058 -15892,O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.3567043,6747 -15900,COc1ccc(CNC(=O)C2CSC(c3ccc(OC)cc3)N2C(C)=O)cc1,0,0.18863015,14758 -15903,Cc1nc2ncnn2c(C)c1Cc1ccccc1Cl,0,0.265165,10254 -15906,COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCC(C)CC2)s1,0,0.22549827,12313 -15920,COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1,0,0.23117116,11988 -15925,CC(C)Cc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17989649,15337 -15926,CCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1,0,0.3361394,7416 -15950,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.18268666,15148 -15976,CCOP(=O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)OCC,0,0.2759798,9753 -16005,CCOc1ccc(OCC)c(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.30345252,8629 -16006,Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1C,0,0.38856634,5856 -16057,COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)cc1OC,0,0.15187171,17438 -16060,CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.14867441,17704 -16062,CCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.14867441,17705 -16109,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,0,0.20780797,13378 -16134,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21,0,0.26626042,10196 -16135,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.20207351,13775 -16141,Cc1cccc(C)c1NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.16726325,16237 -16147,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.098110795,21405 -16160,Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc1ccccc1,0,0.15942603,16842 -16162,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCC5(CC4)OCCO5)nn3c2C)cc1,0,0.35016584,6968 -16168,Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.24965863,11003 -16172,Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)OCCCl)s2)cc1,0,0.5779153,2386 -16178,CC(C)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O,0,0.16013104,16781 -16207,COc1ccc(-c2nc(N3CCC(C)CC3)[nH]c(=O)c2C#N)cc1,1,0.53123957,2980 -16228,O=C(OCCN1CCCCC1)c1ccc(Cl)cc1,0,0.26732287,10146 -16233,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(CC)CC3)ccc2c1=O,0,0.12017672,19816 -16251,CCCCNC(=O)OC(C)CNC(=O)OC,0,0.11041887,20537 -16255,O=c1oc2ccccc2c2c1nc(C(F)(F)F)n2-c1ccccc1,0,0.60627943,2032 -16265,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN(CC)CC)c2c1C,0,0.5683365,2499 -16273,CCOc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2cc1OCC,0,0.33640552,7406 -16305,NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.26563954,10230 -16319,CCc1ccc(NC(=O)CSc2nnc(CC)c(CC)n2)cc1,0,0.1789846,15402 -16341,CC(NC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12)c1ccccc1,0,0.16335224,16550 -16343,CCn1cc(C(=O)Nc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2c1=O,0,0.41518784,5190 -16361,COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1OC,0,0.4181484,5121 -16363,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1,0,0.47588104,3881 -16379,Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(Br)cc1,0,0.50353223,3372 -16413,C=CCNCCCCOc1ccc(OCC)cc1,0,0.23762459,11604 -16419,N/C(=N\OC(=O)Oc1ccccc1)c1ccc(Br)cc1,0,0.32737407,7711 -16447,CCCN(CCC)CC(=O)Nc1cccc2c1OCO2,0,0.15665178,17054 -16465,CCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1,0,0.25620997,10687 -16481,Cc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C,0,0.5361649,2902 -16508,CC(C)CNC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.15293038,17352 -16523,CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.42547628,4929 -16534,CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1,0,0.2804066,9541 -16543,Cc1ccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1,0,0.2837742,9403 -16551,Cc1cc[n+](CCC(=O)O)c2ccccc12,0,0.16173902,16667 -16557,Clc1ccc2noc(-c3ccccc3)c2c1,0,0.540117,2838 -16570,Cc1nnc(NCCO)c2ccccc12,0,0.1906981,14606 -16575,Cc1cc(OC(=O)c2cccs2)ccc1C(C)C,0,0.42343137,4973 -16597,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.15398146,17272 -16600,COc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1,0,0.7364551,793 -16603,CN(C)S(=O)(=O)c1c(Cl)cccc1Cl,0,0.25074282,10946 -16621,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.56974494,2480 -16625,COc1ccccc1C(=O)Nc1cc2ccccc2oc1=O,0,0.46009943,4178 -16639,CCNS(=O)(=O)c1ccc(Br)c(OC)c1,0,0.205191,13560 -16645,CN(C)S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1ccccc1,0,0.106211275,20827 -16661,O=C(CN1CCOCC1)Nc1ccccc1,0,0.14003435,18338 -16663,C=CCc1cc(C)ccc1OCCn1ccnc1,0,0.111994326,20430 -16670,O=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21,0,0.24386005,11289 -16683,CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC,0,0.20193388,13787 -16711,COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cs2)cc1,0,0.56544834,2525 -16720,Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1,0,0.6282306,1808 -16724,CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)ccc1C,0,0.2612172,10435 -16741,CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1,0,0.19856122,14040 -16745,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.20733973,13408 -16754,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc2ccco2)cc1,0,0.09013645,21914 -16777,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(C)c2)cc1,0,0.13631524,18623 -16780,CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O,0,0.11426118,20273 -16793,COc1ccc(OC)c(NC(=O)c2ccccc2SC)c1,0,0.2682189,10108 -16814,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Cl)cc1Cl,0,0.34522414,7111 -16829,COc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)cc1,0,0.24671468,11138 -16847,CCOC(=O)c1c(C)oc2ccc(O)cc12,0,0.36077756,6627 -16872,CC1CN(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)CC(C)O1,0,0.11171031,20448 -16920,O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1,0,0.21247159,13109 -16921,C=CCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N,0,0.4028789,5478 -16938,COC(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1,0,0.18388559,15064 -16951,CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.37060806,6336 -16960,CCN1C(=O)/C(=C/c2cccs2)N(C)C1=S,0,0.40448517,5443 -16973,CCC(=O)N(Cc1ccccc1)c1ccccn1,0,0.21789683,12763 -16989,Cc1cc(Br)ccc1OCC(=O)N1CCCCCC1,0,0.22459714,12350 -17003,CCCCc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)s1,0,0.21528253,12927 -17013,CCCCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.063548714,23070 -17015,c1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1,0,0.60644454,2031 -17018,CCSc1ccccc1C(=O)NCc1ccco1,0,0.24152951,11409 -17027,CN(C)S(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.21229233,13122 -17047,COc1ccc(N=C(C)C2=C(O)CSC2=O)cc1,0,0.3369251,7378 -17072,Cc1nc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)sc1C,0,0.28697854,9263 -17074,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1ccc(Br)cc1,0,0.090190254,21910 -17117,COC(=O)c1sccc1NC(=O)c1cccc(OC)c1,0,0.18710509,14873 -17120,Cc1ccc(C2CC(=O)C=C(O)C2)cc1,0,0.33664653,7392 -17127,COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1OC,0,0.10162823,21164 -17183,CC(C)SCCCOc1ccc(C(C)(C)C)cc1,0,0.54947567,2725 -17188,Cc1cc(C)c(C)c(OCCCn2ccnc2)c1,0,0.29621744,8884 -17201,COC(=O)C1CCN(C(=O)Nc2ccc(OC)cc2)CC1,0,0.082806684,22296 -17205,Cc1ccc(N2C(=O)CC(n3nc(C)cc3C)C2=O)cc1,0,0.22579938,12285 -17215,CC(C)C(=O)NCCCc1ccccc1,0,0.16735432,16230 -17237,CCc1ccc(OCc2nnc(NC(=O)c3cccs3)s2)cc1,0,0.3191614,8009 -17259,O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)O,0,0.143616,18070 -17284,COC(=O)Cn1c(=NC(=O)C(C)C)sc2c(C)cc(C)cc21,0,0.25762826,10612 -17305,COc1ccc2cc(C(=O)O)ccc2c1,0,0.17712463,15515 -17306,CC1CCN(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.18089855,15267 -17311,O=C(c1ccc(Br)s1)N1CCCC1,0,0.16472355,16438 -17326,O=C(NCC1CCCO1)C1CC(c2ccccc2Cl)=NO1,0,0.22662844,12234 -17341,CCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1,0,0.37596136,6179 -17345,O=C(Nc1cc(F)ccc1F)C1CCCO1,0,0.19427134,14365 -17370,Cn1ccs/c1=N\S(=O)(=O)c1ccc(F)cc1,0,0.2638196,10322 -17392,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl,0,0.36524427,6501 -17400,Cc1noc2ncnc(Sc3ccc(Cl)cc3)c12,1,0.64656115,1603 -17434,CCOC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,0,0.50009215,3430 -17446,CCC(=O)c1ccc(OCC(O)CN2CCCCC2)cc1,0,0.38105717,6049 -17463,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(F)cc1,0,0.21654628,12856 -17472,Cc1cc(=O)[nH]c(-c2ccccc2)n1,0,0.25519717,10736 -17475,O=C(O)Cc1c(O)ccc2ccccc12,0,0.23962933,11501 -17478,CC(C)N(C(=O)C(=O)c1cccn1-c1ccccc1C#N)C(C)C,0,0.22188736,12508 -17479,CC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1,0,0.21661964,12850 -17494,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.26825845,10105 -17502,CCN(CC)C(=O)C1CCCN(Cc2sccc2C)C1,0,0.15107237,17502 -17509,CCOC(=O)C1CCCCN1Cc1cc(OC)ccc1OC,0,0.13218129,18937 -17534,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.32850718,7671 -17539,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1,0,0.083412156,22277 -17544,COc1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc(Cl)c1Cl,0,0.36155525,6595 -17549,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.18125276,15238 -17555,CCOC(=O)C1CCCN(Cc2sccc2C)C1,0,0.10622463,20825 -17557,C=CCOc1ccc(C(=O)NC2CCCCC2)cc1,0,0.24208832,11367 -17558,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.072665974,22764 -17561,Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1,0,0.5860977,2302 -17585,Cc1cc(OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.76203656,635 -17625,Cc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.15441975,17235 -17643,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1,0,0.4480275,4450 -17647,COc1ccc(C2N(S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34813648,7019 -17667,COCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(C)c2)n1,0,0.20427062,13631 -17730,O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1F,0,0.33441374,7473 -17733,CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(C(C)CC)c1=O,0,0.17356828,15769 -17736,COc1ccc(CCN(C)Cc2ccc(F)cc2F)cc1OC,0,0.3381476,7337 -17751,O=C(CSCc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.2419649,11377 -17769,COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1,0,0.545043,2783 -17770,Cc1ccc(SCCNC(=O)c2ccccc2C)cc1,0,0.3092014,8393 -17788,CCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1,0,0.08227302,22316 -17793,COc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1,0,0.65667415,1490 -17799,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21,0,0.6390615,1688 -17811,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1Br,0,0.35067275,6947 -17823,CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.21507837,12939 -17848,CCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1,0,0.42631248,4915 -17864,Cn1c(O)c(C=NCCCC(=O)O)c(=O)n(C)c1=O,0,0.18562081,14972 -17870,O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O,0,0.41515028,5192 -17891,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1,0,0.28840902,9192 -17924,O=C(O)CCCSCC(=O)Nc1ccccc1,0,0.10780798,20722 -17932,CCCCCCCC(=O)NC(Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.4625827,4124 -17943,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.19670449,14177 -17980,CC(C)c1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1,0,0.56540364,2528 -17982,Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.4345883,4717 -18019,COc1cccc(C(=O)Nc2cccnc2)c1,0,0.17593189,15596 -18034,Nc1nc(SCc2ccccc2Cl)n[nH]1,0,0.1885075,14768 -18070,CCn1c(O)c(N=NC2=NC(=O)CS2)c2cc(C)ccc21,0,0.32665431,7740 -18075,S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.42926493,4850 -18083,Cc1nnc2c3ccccc3c(-c3ccc(O)cc3)nn12,0,0.3729545,6269 -18085,COc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1,0,0.16588129,16339 -18096,CCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1,0,0.16655718,16291 -18114,CCn1c(=O)[nH]c2ccccc2c1=O,0,0.17025377,16008 -18117,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1,0,0.28400996,9392 -18137,COc1ccc(Nc2ncc3c(n2)CC(c2ccc(C)cc2)CC3=O)cc1,0,0.79090947,478 -18179,Cn1c(O)c(C(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.30888858,8404 -18199,CCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc12,0,0.7435445,751 -18210,Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O,0,0.24954112,11008 -18215,CCOC(=O)CNC(=O)c1cccnc1,0,0.072262146,22779 -18225,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.16238676,16619 -18235,C=CCN1C(=O)[C@]2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.64772314,1590 -18241,CCN(CC)CCCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3,0,0.24490239,11234 -18258,Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1,0,0.1921365,14512 -18269,CCCc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.36720875,6444 -18287,Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1,0,0.26474,10276 -18299,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.24009137,11478 -18307,O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.38611862,5915 -18314,O=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O,0,0.2325648,11899 -18332,CCOc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc1,0,0.15578496,17135 -18350,COC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.2151187,12937 -18368,CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1,0,0.34803843,7024 -18370,CCCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1,0,0.18570077,14965 -18374,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)cc1OC,0,0.06805322,22907 -18379,Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1,0,0.26318136,10350 -18383,CCOc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1,0,0.9324565,29 -18385,CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C,0,0.56976306,2479 -18413,Cc1c(-c2ccc(F)cc2)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],0,0.7334518,813 -18429,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)cc2)ccc1O,0,0.15686634,17040 -18462,Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCOC(C)C)nc12,0,0.5987374,2130 -18475,Cc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1,0,0.17407368,15737 -18479,Cc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.24062172,11456 -18489,CSc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.24206294,11369 -18501,CC(C)N=C(NC#N)SCc1ccc(Br)cc1,0,0.4785443,3837 -18547,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.13086085,19043 -18561,CCN(CC)S(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.34707958,7061 -18578,CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,1,0.84940916,205 -18592,C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12,0,0.8244399,294 -18611,Cc1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.50015336,3426 -18618,COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1,0,0.20657751,13459 -18628,CCCc1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.37895957,6099 -18631,CN(C)CCNc1oc(-c2cccc(Cl)c2)nc1C#N,0,0.38782585,5874 -18643,COc1ccc2nc(SCC(=O)Nc3ccccc3C)[nH]c2c1,0,0.45180348,4375 -18648,CCCCCC(=O)Nc1nnn(CCC)n1,0,0.1301405,19093 -18666,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.11324476,20334 -18670,COc1ccc(-c2c(NC(=O)c3ccco3)n(C)c3ccccc3c2=O)cc1,0,0.5682097,2504 -18674,CCCCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.35829166,6694 -18689,CC(=Nc1cccc(C)c1)c1sc2ccccc2c1O,0,0.7601051,650 -18713,CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.19500895,14318 -18758,CCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.39097595,5782 -18774,CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,0,0.5069111,3327 -18781,Cc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1,0,0.16182736,16656 -18793,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.19393328,14395 -18801,S=C(Nc1ccccc1)N1N=CCC1c1ccccc1,0,0.38364723,5972 -18812,COc1ccc(CCN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1,0,0.12221411,19650 -18836,Cc1cc(-n2nc(C)cc2C)n2nc(C)c(-c3ccccc3)c2n1,0,0.6746462,1302 -18843,CCC(=NCc1cc(OC)cc(OC)c1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.25486004,10754 -18851,O=C1c2ccccc2CCC12N=NCC2c1ccc(Br)cc1,0,0.5897409,2241 -18861,CC(=O)N1N=C(c2cccc(Cl)c2)OC1c1ccc(C(C)C)cc1,0,0.6384866,1695 -18868,CC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.12704131,19297 -18876,Cc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.14349425,18082 -18879,COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.4366641,4676 -18888,COC(=O)c1cc(Br)c(=O)n(-c2ccccc2F)c1,0,0.25712284,10643 -18907,CC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)C(=O)NC1(N)C2C,0,0.5423911,2816 -18921,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccc(Cl)cc2)c1C,0,0.36110473,6614 -18934,Cc1cc(=O)oc(C)c1C(=O)NCCc1ccc(F)cc1,0,0.24519902,11218 -18964,Cc1cccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1,1,0.9573403,8 -18986,Cn1cnc([N+](=O)[O-])c1Nc1cccc(O)c1,0,0.5085716,3303 -18996,CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.27979454,9578 -19005,O=C(O)CCCCCCCCCC(=O)c1cccs1,0,0.23677236,11648 -19028,CCCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.25894892,10548 -19055,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccccc1,0,0.37983572,6077 -19064,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(O)cc2)no1,0,0.4537784,4335 -19082,CCOC(=O)/C(C#N)=C\C=C1C=CN(C)C=C1,0,0.45874923,4217 -19085,CCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.12695244,19303 -19108,O=c1c(N=Nc2ccc(F)cc2)c(CSc2ccccn2)[nH]n1-c1ccccc1,0,0.5181404,3163 -19114,COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1,0,0.5705165,2472 -19120,C=CCn1c(O)c(C(CC)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.21461512,12976 -19130,OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.36808455,6416 -19157,Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3ccccc3)o2)c1C,0,0.25025502,10974 -19168,CC(C)NC(=O)/C(=N\O)c1ccccc1,0,0.30218285,8677 -19175,Cc1ccc(SCc2cn3cccnc3n2)cc1,0,0.16402273,16500 -19178,Cc1nc(N)sc1C(=O)Nc1ccccc1,0,0.24329567,11309 -19208,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4c(F)cccc4F)[C@H]3C1CC2,0,0.5164096,3185 -19210,Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cs1,0,0.12697004,19302 -19214,COCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.42512462,4940 -19215,O=C1CC(C(=O)Nc2ccc(C(=O)O)cc2)C(c2ccccc2)O1,0,0.1456834,17929 -19232,CCCCCCCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.12808937,19222 -19239,CCCC[N+](C)(C)CCC(=O)NC(C)(C)CS(=O)(=O)[O-],0,0.13843876,18463 -19242,COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1,1,0.23878825,11541 -19254,Cc1c(C)n(C)c2ccc([N+](=O)[O-])cc12,0,0.4559163,4282 -19261,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F,0,0.18723765,14860 -19287,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1,0,0.34776062,7032 -19307,O=C([O-])CCSc1ccc2ccccc2n1,0,0.26482034,10271 -19312,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.17789327,15474 -19313,CCOC(=O)C(NC(C)=O)C(=O)O,0,0.16527966,16391 -19319,COc1cc(=O)n2c(n1)SCCC2,0,0.19990395,13949 -19336,O=C(O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.0753676,22633 -19345,CCOc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.55641866,2634 -19364,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,0,0.09537134,21564 -19378,CCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.26809722,10114 -19410,COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.18728241,14855 -19425,CCC1(CC)C(=O)N(C)C(=O)NC1=Nc1ccc(OC)cc1,0,0.2464078,11149 -19428,CCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.28835398,9197 -19434,CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1OC,0,0.1838828,15065 -19439,CCC(C)[C@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O,0,0.7914729,469 -19446,Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.2702396,10013 -19457,CCCCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.23807032,11575 -19480,Cc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1,0,0.13213708,18943 -19496,CC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.31557786,8135 -19500,C=CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12,1,0.7031733,1047 -19513,COc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC,0,0.5614949,2582 -19562,CC(=O)NC1C(=O)N(C)c2ccc(Br)cc21,0,0.16987422,16039 -19565,CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.14221397,18172 -19574,CCCC(=Nc1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.26618075,10202 -19579,COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,0,0.42527547,4934 -19632,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccccc1F,0,0.51026917,3273 -19661,Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2,0,0.44795275,4454 -19714,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)c(OC)c1,0,0.5621599,2574 -19736,CC1(C)CC(=O)c2cn3nc(C(F)(F)F)nc3nc2C1,0,0.16755179,16221 -19780,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(OCC)cc3)n2)CC1,0,0.3411533,7244 -19791,CCc1ccc2c(c1)c1nc(C)sc1n2CC(=O)OC,0,0.425391,4932 -19794,Cn1nnnc1SCC(=O)Nc1ccccn1,0,0.12976223,19119 -19809,CN(C)CCCNC(=O)c1ccccn1,0,0.14186712,18200 -19811,C=CCn1c(O)c(C(C)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.13006984,19099 -19821,COc1ccc(C(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.13237488,18920 -19835,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)CC1,0,0.31695172,8075 -19846,CCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1,0,0.7303621,838 -19853,Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.3575585,6718 -19868,CCCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.057608977,23204 -19919,CC(=C/c1ccccc1)/C=N/n1cnnc1,0,0.4568475,4255 -19923,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1nonc1C,0,0.57721674,2392 -19934,CCS/C(N)=N/N=C/c1cc(C)ccc1O,0,0.29108816,9080 -19940,CCN(CCC(=O)O)c1ccccc1,0,0.19009708,14650 -19945,Cc1ccc2nc(SCC(=O)c3ccc4c(c3)OCO4)[nH]c2c1,0,0.53288823,2956 -19951,CC(C)c1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.37828168,6122 -19975,CC(C)On1c(SC(C)C)nc2ccccc2c1=O,0,0.23790108,11587 -19985,COc1ccc(-n2cnc3cc(NC(=O)c4ccco4)ccc32)cc1,0,0.6681811,1375 -19986,COc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,1,0.92433316,40 -19989,Clc1ccc2nc(CSc3nncn3-c3ccccc3)cn2c1,0,0.4428838,4554 -20047,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccccc3C)n2)CC1,0,0.327633,7701 -20059,Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)n[nH]1,1,0.7998807,430 -20085,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCC1,0,0.2901653,9119 -20120,COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.43696958,4669 -20123,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCCCCC2)cc1,0,0.19779046,14091 -20128,COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.9290613,32 -20145,CCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.4700149,3985 -20178,COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC,1,0.9459628,20 -20180,C=CCC(c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1,0,0.23115648,11991 -20191,O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cc1,0,0.4986684,3467 -20203,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(CC)C3,1,0.6998716,1070 -20217,CCCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.7193001,927 -20226,COC(=O)CSc1nc2ncccc2[nH]1,0,0.15944375,16840 -20228,Cc1ccc(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c(C(C)C)c1,0,0.22131255,12550 -20230,Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1C,0,0.75534177,677 -20242,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1,0,0.12516096,19438 -20256,CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1OCC,0,0.1620745,16640 -20262,CN(C)c1ccc(C(=O)c2ccccc2)cc1,0,0.5037034,3367 -20270,Cc1nc(N)sc1N=Nc1ccc(Br)cc1,0,0.35000315,6974 -20318,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.16016501,16774 -20343,CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12,0,0.6259278,1830 -20358,Cc1noc2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.4466704,4474 -20371,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cnccn2)cc1,0,0.63345027,1759 -20379,CSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.467218,4038 -20406,CC1(CCc2ccc(O)cc2)NC(=O)NC1=O,0,0.21246935,13110 -20417,Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)s1,0,0.67660517,1276 -20421,Cc1ccc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccccc2Cl)c1,0,0.32187015,7912 -20456,CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl,0,0.33959302,7292 -20467,CN(C)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1,0,0.35138756,6921 -20488,CCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.10901887,20641 -20498,CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.1752035,15645 -20504,COCCn1c(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21,0,0.51493156,3216 -20533,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.3593978,6667 -20569,Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl,0,0.41466248,5199 -20609,CNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.17042883,15992 -20610,CCN(CC)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1,1,0.4989773,3460 -20630,CC1CCCN(C(=O)COC(=O)c2ccc[nH]c2=O)C1,0,0.04050354,23415 -20632,COc1cc(CC(=O)NCc2ccccn2)cc(OC)c1OC,0,0.23547623,11723 -20634,Cc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1,0,0.38525167,5931 -20638,CC(OC(=O)CCCc1nc2ccccc2s1)C(N)=O,0,0.15076432,17524 -20694,CC1CCN(C(=O)COC(=O)c2ccc(Br)o2)CC1,0,0.056497287,23231 -20710,COc1ccc(C(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.13364348,18831 -20747,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2C(C)C)cc1,0,0.1501525,17567 -20750,NC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.13081627,19046 -20752,COC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,1,0.510852,3266 -20775,Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O,0,0.64132845,1657 -20831,O=C(CSc1nccc(=O)[nH]1)c1ccccc1Br,0,0.23246115,11907 -20876,CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.40391055,5458 -20893,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O,0,0.11670692,20090 -20896,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,0,0.2724681,9913 -20928,Cc1cccc(OC(=O)c2ccncc2)c1C,0,0.24633725,11155 -20964,O=c1c2cc(Br)ccc2nc2n1CCCCC2,0,0.35414025,6833 -20965,CC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.22402401,12381 -20975,CC(SCc1cn2cc(Cl)ccc2n1)C(=O)O,0,0.1997452,13958 -20983,NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.087429814,22066 -20991,Cc1csc(Nc2ccccc2C(F)(F)F)n1,0,0.44468796,4513 -21027,CCNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.10792854,20718 -21038,CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc(CN2CCOCC2)nc2sc(C)c(C)c12,0,0.66483694,1397 -21042,COC(=O)c1cccc(NC(=O)c2cccnc2)c1,0,0.15699749,17029 -21060,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.15299474,17342 -21068,O=C(Nc1ccccc1N1CCOCC1)c1cnccn1,0,0.17475244,15681 -21079,CCCc1cc(=O)[nH]c(SCC(=O)C(C)(C)C)n1,0,0.1636361,16531 -21092,Cc1cccc(C)c1OCC(O)CNC(C)(C)C,0,0.28945565,9144 -21108,Cc1ccccc1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O,1,0.7569617,670 -21114,CC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl,0,0.3481651,7017 -21126,O=C(OCc1ccc(Cl)cc1Cl)c1cccnc1Cl,0,0.34735644,7046 -21144,COC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1,0,0.16196677,16645 -21156,CNCCC1Sc2ccccc2Oc2ccccc21,0,0.4120359,5253 -21192,CN(N)C(=S)NCc1ccccc1,0,0.19146584,14551 -21195,COc1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1,0,0.44278178,4555 -21196,c1csc(CNCCCN2CCOCC2)c1,0,0.21634072,12864 -21199,Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C,0,0.42737356,4895 -21217,COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC,1,0.3404791,7266 -21231,Cn1cc(Cl)c(C(=O)NNC(=S)NCc2ccco2)n1,0,0.15282355,17361 -21232,FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)c1,0,0.8633018,172 -21241,C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O,0,0.5787814,2376 -21242,O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CCCO1,1,0.1723879,15853 -21251,COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1,0,0.77306867,562 -21281,CC(NC(=O)CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.14780253,17766 -21288,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1,0,0.6925083,1129 -21301,Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1,0,0.67047423,1348 -21323,N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.13531537,18705 -21341,Cc1cccc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C,0,0.4032285,5472 -21359,CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1,0,0.3271102,7719 -21380,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1,0,0.16913642,16108 -21384,COc1ccc2c(c1)CCCC21NC(=O)N(CC(N)=O)C1=O,0,0.085371606,22175 -21388,Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C2COC(=O)C2=N)cc1,0,0.54933584,2726 -21389,N=C1C(=O)OCC1c1ccccc1NC(=O)Nc1ccccc1,0,0.3186518,8024 -21400,C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C,0,0.14984532,17593 -21409,O=C(NNC1=NCCC1)c1cccc(Br)c1,0,0.24102558,11433 -21411,COc1ccccc1-c1csc(Cc2nnc3n2CCCCC3)n1,0,0.3380185,7340 -21414,Cc1cc([N+](=O)[O-])ccc1N=Nc1c(N)[nH]n(-c2ccccc2)c1=O,0,0.4748126,3895 -21429,COC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.13719723,18563 -21472,Cn1c(-c2sc(=S)n(-c3ccccc3)c2N)nc2ccccc21,0,0.67534155,1292 -21480,COc1ccc(C(C)(C)C)cc1NC(=O)c1cncc(Br)c1,0,0.6120265,1969 -21496,CCN(CC)c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)c(O)c1,1,0.8793191,118 -21502,O=C(COc1ccccc1Cl)Nc1nc(-c2cccs2)cs1,0,0.5485209,2739 -21554,O=C1CN(C(=O)COc2ncnc3ccccc23)c2ccccc2N1,0,0.2980336,8820 -21580,COCc1cc(C(C)=O)ccc1OC,0,0.17868836,15421 -21586,CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C,1,0.29329285,8990 -21594,COc1ccc(-c2nnc(SCc3c(C)noc3C)n2N)cc1OC,0,0.34903246,7003 -21596,Cc1cc(C(=O)NCCCOC(C)C)c2ccccc2n1,0,0.23667221,11657 -21658,Cc1c(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.36908877,6382 -21662,O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Cl,0,0.17777674,15479 -21688,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1OC,0,0.117038995,20048 -21710,CCCOc1ccc(OCCSc2nnc(N)s2)cc1,0,0.21999937,12633 -21732,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.2514727,10910 -21733,O=C(NC1C(=O)NNC1c1ccccc1)c1ccccc1,0,0.2679924,10120 -21747,CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.46220508,4130 -21758,CCc1ccccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,0,0.30671045,8491 -21766,Cc1cccc(N=C2N=C(N)c3ccccc32)c1,0,0.5602299,2597 -21769,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1,0,0.13967337,18369 -21781,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1,0,0.28625938,9293 -21785,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC,0,0.07221372,22782 -21786,N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.14642285,17880 -21796,CCCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.20784874,13373 -21809,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1C,0,0.07681821,22565 -21816,CCN(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.20494056,13579 -21827,Cc1cc(C)n2nc(C(=O)NC(C)(C)C)nc2n1,0,0.10971241,20588 -21834,Fc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.5956292,2179 -21852,CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.37008405,6351 -21862,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.25280985,10850 -21867,CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1,0,0.4112212,5270 -21872,CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C,0,0.19168012,14542 -21876,CC(C)c1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.14947478,17629 -21939,CCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1,0,0.5646187,2541 -21991,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.15088475,17518 -22015,CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.6576605,1478 -22036,CCN(CC)Cc1cc(C(C)=O)ccc1O,0,0.37493646,6213 -22037,Brc1ccc(CN2CCNCC2)s1,0,0.25944757,10524 -22043,Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)o1,0,0.13763586,18526 -22067,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1cccc(Cl)c1,0,0.7977281,442 -22068,CCN=c1scc(-c2ccco2)n1/N=C/c1ccc(O)cc1,1,0.71989053,923 -22079,CCCc1cc(=O)[nH]c(SCc2cc(Cl)ccc2OC(F)F)n1,0,0.4600953,4179 -22087,Cc1cccc2nc(CSc3nnc4ccccn34)cn12,0,0.22622296,12265 -22092,CC(C)C(NC(=O)OCc1ccccc1)C(=O)O,0,0.18366843,15078 -22102,Cc1ccc(NC(=O)Nc2ccccc2C#N)c(Cl)c1,0,0.41336614,5227 -22105,COC(=O)N/N=C(\C)c1ccccc1Br,0,0.27283332,9899 -22127,CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,0,0.10882341,20657 -22144,O=C(ONC(=O)c1cccs1)c1cccc(Br)c1,0,0.27101004,9982 -22145,COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1ccc(F)cc1,0,0.18315339,15113 -22153,Cc1nc(-c2ccccc2)cs1,0,0.2042629,13632 -22154,Cc1cc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)c(C)cc1Cl,0,0.09244916,21754 -22158,CCOC(=O)c1c(NC(=O)CN(C)C)sc(C(=O)N(CC)CC)c1C,0,0.11711921,20042 -22165,CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1,0,0.22202422,12499 -22166,O=C(O)c1ccccc1CSc1ncn[nH]1,0,0.10399272,20979 -22167,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1,0,0.12970795,19122 -22208,Cc1n[nH]c(=O)nc1Nc1ccc(O)cc1,0,0.24254206,11341 -22212,COc1ccccc1N1CCN(Cc2cccs2)CC1,0,0.33069223,7595 -22258,CCCCOC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.20729941,13410 -22262,CCOc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1,0,0.59687954,2154 -22311,Cc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1C,0,0.1378044,18509 -22321,Oc1ccc(-c2cn3c(n2)SCC3)cc1O,0,0.29528868,8922 -22354,NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.11542285,20191 -22398,CCOc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1,0,0.34924537,6995 -22414,COc1ccccc1CNC(=O)c1cnccn1,0,0.13527995,18708 -22439,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1,0,0.15919574,16857 -22446,CC(C)Cc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1,0,0.18302651,15127 -22467,COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.60466707,2052 -22473,N#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.664105,1408 -22494,O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1,0,0.19992998,13947 -22537,Cc1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1C,0,0.109352,20617 -22538,CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1,0,0.5170664,3175 -22539,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.1627363,16595 -22541,CN(C)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1,0,0.08669025,22111 -22548,Cc1nc2ccccc2nc1CSc1nnc(N)s1,0,0.42340237,4974 -22549,NS(=O)(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.2801602,9559 -22551,COCCNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.073247835,22728 -22569,CCOc1ccc(C(=O)NCC(=O)OC2CCOC2=O)cc1OCC,0,0.06415699,23051 -22615,CN1Cc2cc(C(=O)c3ccccc3O)cnc2NC1=O,0,0.24845521,11065 -22617,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC,0,0.2721573,9926 -22654,O=C(COC(=O)c1cnccn1)NCCc1ccccc1,0,0.09497761,21593 -22669,Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1,0,0.4674366,4033 -22672,CC(C)(C)OC(=O)Cn1c(=O)cnc2ccccc21,0,0.16716717,16240 -22679,c1ccc(CNC2=NCCS2)cc1,0,0.18717495,14866 -22686,COc1ccc2nc(SCC(=O)/C(C#N)=C(\C)N)[nH]c2c1,0,0.33849692,7327 -22695,N#CC1=C(N)N(c2ccccc2)C(=O)C1,0,0.20698732,13430 -22699,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1,0,0.27888367,9622 -22703,COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O,0,0.29062828,9096 -22719,CCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.43687344,4673 -22730,CC(=O)Nc1ccc(OCC(=O)c2cc(C)ccc2C)cc1,0,0.26557997,10233 -22765,CCCCn1c(N)c(Sc2ccccc2)c(=O)[nH]c1=O,0,0.23752904,11607 -22789,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.120153405,19817 -22834,Cn1c(N)c(C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c(=O)n(C)c1=O,0,0.17643954,15563 -22844,CCOc1ccc(N2CC(C(=O)Nc3ccccc3N3CCOCC3)CC2=O)cc1,0,0.17556109,15629 -22888,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0,0.09166546,21808 -22913,COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl,0,0.23304638,11867 -22919,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1,0,0.09271118,21736 -22925,CCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1,0,0.10662351,20797 -22958,CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,0,0.39566582,5652 -22968,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1,1,0.6299519,1794 -22971,COc1cc(-c2nnc(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc(OC)c1OC,0,0.21905047,12683 -22996,COc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1OC,0,0.039030045,23425 -23000,COc1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.07710005,22545 -23015,CC(CC(=O)Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.39297548,5733 -23020,C/C(=C\C(=O)O)C12CC3CC(CC(C3)C1)C2,0,0.61056554,1989 -23027,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1,1,0.3444342,7139 -23036,CCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C,0,0.7124352,973 -23038,CCC(C)NC(=O)C(CCSC)NC(=O)c1ccccc1,0,0.07273258,22759 -23041,Cc1cc(C)cc(OCC(=O)NN2Cc3ccccc3C2=N)c1,0,0.39073795,5791 -23057,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1,0,0.33377498,7497 -23063,CNC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.0625061,23095 -23064,Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)c(C)cc1Br,0,0.8158608,337 -23078,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.2724724,9911 -23091,Cc1nc2ccccc2n1CC(=O)OCC(=O)NCCc1ccccc1,0,0.060162704,23157 -23109,CCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.3778468,6133 -23123,CC1CCCCN1C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.14326702,18099 -23138,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.10677966,20782 -23156,COc1ccccc1NS(=O)(=O)c1cc(C)ccc1C,0,0.35636097,6757 -23193,CCOC(=O)CCCNC(=O)COC(=O)c1ccc(O)cc1,0,0.08154018,22352 -23247,CC(Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.040064733,23419 -23291,Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1,0,0.2862187,9295 -23299,Cc1ccc(Cl)cc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1,0,0.61535925,1932 -23327,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1,0,0.22095747,12574 -23343,COC(=O)CNC(=O)COc1ccccc1,0,0.13573901,18666 -23346,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.11920431,19885 -23369,CC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)cc1,0,0.15359919,17302 -23374,Cc1cc(C)cc(OCC(=O)OCC(=O)NCc2ccco2)c1,0,0.08228935,22313 -23397,CCc1cccc(CC)c1-n1c(SCn2nnc3ccccc3c2=O)nnc1-c1cccnc1,0,0.20539649,13550 -23398,Cc1cccc(C)c1OCCSc1n[nH]c(N)n1,0,0.26484516,10269 -23443,Cc1cccc(C)c1NC(=O)CC1SC2=NCCN2C1=O,0,0.09501535,21592 -23457,Cc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.48272985,3758 -23478,CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,0,0.14708225,17829 -23497,O=C(O)CSc1ncnc2nc[nH]c12,0,0.18034236,15304 -23501,CS(=O)(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.13502982,18734 -23502,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.09379151,21671 -23515,COc1ccccc1C(=O)Nc1nnc(C)s1,0,0.09149066,21821 -23550,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(C)cc3)cs1)C2=O,0,0.23273161,11893 -23552,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.24760213,11096 -23557,COc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1,0,0.19305359,14447 -23569,COc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.16749536,16225 -23575,COc1ccc(-c2onc3ccc(Cl)cc23)cc1,0,0.61810654,1903 -23623,CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.31372458,8212 -23672,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCC2,0,0.40104386,5520 -23678,CCC(C)NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.23530096,11738 -23681,COC(=O)c1ccccc1NC1CC(=O)N(c2c(C)cccc2C)C1=O,0,0.25983283,10506 -23687,COCCNCc1ccccc1,0,0.20618671,13484 -23694,C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.25727254,10636 -23704,Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1C(C)C,0,0.53505284,2922 -23725,Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1,0,0.6303478,1789 -23736,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccco1,0,0.18874043,14747 -23743,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13947386,18380 -23744,COc1cc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC,0,0.7940044,458 -23747,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.4469216,4468 -23760,CN1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.20818533,13347 -23764,CCCc1nc2c(=O)n(C)c(=O)[nH]c2n1C,0,0.1757953,15609 -23772,Cc1c(NC(=O)COC(=O)C(c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.1601477,16778 -23782,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.4087558,5325 -23784,CC1Cc2ccccc2N1C(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.28123128,9500 -23802,CCNC(=S)NN(c1ccccc1)c1ccccc1,0,0.42152378,5028 -23844,COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(Cl)cc1,0,0.4368566,4674 -23853,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C,0,0.31472594,8167 -23874,COc1ccc(CCNC(=O)CN2CCC(C)CC2)cc1OC,0,0.114068404,20288 -23892,COC(=O)CNC(=O)c1ccc(C)s1,0,0.12520148,19436 -23902,CN(C)CCCNCC(=O)Nc1ccccc1N1CCOCC1,0,0.111982964,20431 -23905,Cc1cc(C)nc(Nc2ccc(C(=O)O)cc2)n1,0,0.13212638,18945 -23957,CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCCCCC1,0,0.22074606,12585 -23980,CCNC(=O)COc1cccc2ccccc12,0,0.19554698,14269 -24004,CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10133613,21185 -24063,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.09440348,21633 -24064,Cc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C,0,0.13142592,18999 -24073,O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21,0,0.43590772,4695 -24087,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1,0,0.19488488,14325 -24094,COc1cc(C(=O)NC2=NCCS2)cc(OC)c1OC,0,0.29495963,8935 -24103,COc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1,0,0.2376855,11601 -24132,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1S(=O)(=O)N(C)C,0,0.40079704,5528 -24138,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.15285937,17357 -24150,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.09322917,21706 -24151,CCCCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.11150314,20461 -24163,CCCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.08336173,22278 -24169,COC(=O)C(N)Cc1ccc(O)cc1,0,0.19912787,13999 -24177,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1,0,0.09427712,21643 -24186,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.29502067,8932 -24196,CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.092631534,21739 -24200,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CC2C)c1,0,0.10935019,20619 -24201,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1,0,0.12674585,19315 -24207,CCN=C1SC(CC(=O)NCCc2ccc(OC)cc2)C(=O)N1CC,0,0.077593334,22519 -24233,O=C1CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2N1,0,0.12012974,19818 -24237,CCCNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1,0,0.21531016,12924 -24257,CC(c1ccco1)N(C(=O)c1ccc(C#N)cc1)c1ccccn1,0,0.22938702,12075 -24260,Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1,0,0.15317273,17334 -24262,CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)NC(=S)N1c1ccccc1,0,0.5608055,2591 -24269,CCNC(=O)COC(=O)C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,0,0.14143737,18233 -24273,COC(=O)c1cc(NC(=O)Nc2ccccc2OC)cc(C(=O)OC)c1,0,0.18799233,14800 -24296,O=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl,0,0.43900695,4631 -24336,CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1,0,0.28699774,9261 -24346,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1,0,0.36040196,6637 -24357,COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC,0,0.12587649,19373 -24359,CCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.070635125,22832 -24393,CNC(=O)COC(=O)c1cc(NC(=O)c2ccco2)c(OC)c(OC)c1,0,0.16439123,16467 -24394,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.17938724,15380 -24407,CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.09401869,21659 -24451,COc1cc(NC(=O)CN2c3ccccc3CC2C)cc(OC)c1OC,0,0.38708374,5889 -24453,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OCC)cc2c1C,0,0.2771717,9704 -24463,COc1ccccc1CN(C)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.24430087,11270 -24473,CCCCOc1ccc(C(=O)NCC(=O)OC2CCOC2=O)cc1,1,0.08343829,22276 -24484,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCc4ccccc43)CC2)cc1C,0,0.18504678,15009 -24488,CCCCNC(=S)N(C)/N=C/c1ccccc1C(=O)O,0,0.19628344,14213 -24492,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1,0,0.23148559,11967 -24496,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc(Cl)cc2)c1,0,0.17774689,15484 -24500,NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.3139992,8198 -24506,NC(=O)c1ccccc1SCC(=O)NCc1ccco1,0,0.14031692,18317 -24525,NC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.04117135,23408 -24536,Cc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.28016797,9556 -24540,O=S(=O)(c1ccccc1F)N1CCN(Cc2nc3ccccc3[nH]2)CC1,0,0.18185525,15200 -24549,CNS(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.115906596,20152 -24551,O=C(Nc1ccccc1F)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.35614377,6761 -24585,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cc(C)ccc2C(C)C)cc1,0,0.16901293,16115 -24598,CNC(=S)Nc1ccc(OC)cc1,0,0.18040985,15302 -24607,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCS(=O)(=O)C1,0,0.10529004,20889 -24614,C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.20565836,13526 -24642,COC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1,0,0.20704316,13425 -24651,COc1ccc2c(c1)SC(C)CC2=O,0,0.24997935,10985 -24661,N#Cc1ccc(/C=N/N=C(N)N)cc1,0,0.24746181,11105 -24666,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.13548653,18688 -24687,CCn1c(SC)nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SC)n(CC)c2=O)c1=O,0,0.40973133,5301 -24732,O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.8300939,270 -24757,CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,0,0.6621773,1431 -24810,Cc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,0,0.5175023,3170 -24830,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.20270708,13740 -24850,N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)c1cccc(Cl)c1,0,0.9284651,33 -24856,COC(=O)c1onc(-c2ccccc2)c1C(=O)OC,0,0.1971771,14137 -24864,CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccccc1,0,0.5988393,2127 -24865,Cc1ccc(C)c(-n2c(-c3csc(C)c3)n[nH]c2=S)c1,0,0.46467724,4082 -24886,NC(=O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2621157,10395 -24899,NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1,0,0.411977,5257 -24925,Cc1cc([N+](=O)[O-])cc2ncccc12,0,0.37054405,6340 -24991,COCC(=O)Nc1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl,0,0.29952434,8770 -24992,Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(Cl)c3)c2n1,0,0.38699123,5893 -25013,COc1cccc(C2C([N+](=O)[O-])=C(N)Oc3c2c(=O)oc2ccccc32)c1,0,0.69704396,1085 -25043,CCOC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1N,0,0.37021253,6343 -25066,CCCCCSc1cc(OC)c(CCNC)cc1OC,0,0.39206746,5764 -25079,Cc1nn(CCC(=O)NNC(=S)NCC(C)C)c(C)c1Br,0,0.18374999,15072 -25143,CCOC(=O)c1cn(-c2ccc(F)c(F)c2F)c2c(F)c(F)c(F)cc2c1=O,0,0.35087126,6934 -25145,CCc1ccc(C(C)NC(=O)/C=C/c2ccc(Br)cc2)cc1,0,0.765194,619 -25148,Cn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.09061062,21876 -25162,COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1,0,0.28110436,9509 -25172,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.32436886,7826 -25180,Cc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1,0,0.29237136,9025 -25186,CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.19568156,14252 -25206,CCN1CCN(C(=O)/C=C\C(=O)O)CC1,0,0.11845653,19947 -25234,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.33773035,7351 -25238,C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O,0,0.47616693,3876 -25291,CCN1CCCC1CNCc1cccc(OC)c1OCc1ccccc1F,0,0.4513281,4389 -25322,COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1,0,0.28939393,9146 -25326,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1,0,0.2985691,8800 -25386,CC1=NN(C(=O)c2ccc(Cn3nc(C)cc3C)o2)C(O)(C(F)(F)F)C1,1,0.3834035,5977 -25392,COc1ccccc1NC(=O)/C(C#N)=C/C=C/c1ccco1,1,0.65776473,1476 -25406,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2)cc1OCC,0,0.5678346,2507 -25414,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,0,0.3056955,8534 -25440,Cc1scc(C(=O)N/N=C/c2ccc(OC(C)C)cc2)c1C,0,0.61504114,1936 -25449,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1ccc(Cl)nc1,0,0.7270415,859 -25473,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-],0,0.48927522,3655 -25484,CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.69955784,1071 -25494,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.17669246,15551 -25511,CCc1cc(-c2n[nH]c(=S)n2-c2ccccc2C)cs1,0,0.60792106,2012 -25522,Clc1ccc(CNC2CCCC2)cc1,0,0.28420478,9385 -25543,O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.73258615,822 -25573,O=C(NCCOc1ccccc1)c1cncc(Br)c1,0,0.22824621,12132 -25588,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.80618757,390 -25594,Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1,0,0.5888059,2260 -25602,CCOC(=O)C(NCc1ccco1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.22213349,12494 -25604,Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1,0,0.3496702,6982 -25608,Cc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.7219523,907 -25619,COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O,0,0.42854837,4867 -25631,CCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C,0,0.4617996,4140 -25632,Cc1ccc(N2C(=O)CC2(C#N)c2ccc(OCc3ccccc3)cc2)cc1,0,0.53500247,2924 -25633,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,0,0.10521938,20896 -25645,CCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1,0,0.33858162,7325 -25669,CCc1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.2733909,9873 -25675,COc1cc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc(OC)c1OC,0,0.36895123,6389 -25678,CC(C)CNC(=S)NC1CCCC1,0,0.3239402,7843 -25697,Clc1ccc(CNC2CCCC2)c(Cl)c1,0,0.3160343,8112 -25699,CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1,1,0.87622964,128 -25709,CCCNc1nc(C)nc2c1cnn2CCc1ccccc1,0,0.294194,8960 -25710,Clc1ccc(CNCCC2=CCCCC2)cc1,0,0.37632906,6166 -25719,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1F,0,0.5888254,2259 -25729,CCc1cc([N+](=O)[O-])cc(CC)c1N,0,0.35393828,6840 -25730,CCc1ccc(-c2nc(NC(=S)NC(=O)c3cccs3)sc2C)cc1,0,0.77902687,538 -25746,Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)o1,0,0.91485524,50 -25751,CC(C)CNC(=S)NNC(=O)c1csc2c1CCCC2,0,0.2121451,13128 -25761,N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1,0,0.6048112,2050 -25771,Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)n1,0,0.6760223,1282 -25774,O=C(c1ccccc1)C(Cn1cncn1)C(Sc1ccccc1)c1ccccc1,0,0.2907887,9091 -25793,CCNC(=S)NNC(=O)c1csc2c1CCCC2,0,0.18604797,14940 -25799,COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(C)cc1,0,0.61369085,1952 -25805,Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1,1,0.6658445,1388 -25812,Cc1c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cnn1C,0,0.43078476,4818 -25831,Cc1ccsc1C(=O)NNC(=S)NCC(C)C,0,0.24123791,11423 -25842,CCCCOc1ccc(-c2cc(C(=O)NNC(=S)NCC)c3ccccc3n2)cc1,0,0.72902167,846 -25871,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccccc2Cl)n1,0,0.6745048,1303 -25886,CCOc1nnc(C)c2c(C)n(-c3ccc(Cl)cc3)nc12,0,0.2829598,9442 -25896,C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1,0,0.19147198,14550 -25898,O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.5266595,3042 -25901,COc1ccc(N=C2S/C(=C\c3cc(C)n(C)c3C)C(=O)N2C)cc1,0,0.81482095,339 -25904,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl,0,0.3339696,7490 -25920,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1,0,0.5413216,2825 -25931,CCC(C)C1NC(=S)N(C2CCCCC2)C1=O,0,0.15759753,16983 -25936,COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1,0,0.14574033,17924 -25946,Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1,0,0.5097485,3282 -25947,C=C1N(c2ccc(Cl)cc2)C(=O)OC1(C)C,0,0.3377805,7345 -25950,CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl,0,0.4043808,5446 -25952,OCCCCNCc1ccc(OCc2ccccc2Cl)cc1,0,0.4283004,4874 -25976,CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1,0,0.45966557,4192 -25980,COc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC,0,0.38524866,5932 -25985,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccc(F)cc3)nc2n1,0,0.253351,10830 -25987,Cc1c(NC(=O)CSc2nnc(C(C)Oc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.23532812,11736 -25993,Brc1ccc2cccnc2c1,0,0.31739357,8066 -26003,CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1,0,0.72755563,856 -26018,COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20625128,13477 -26029,CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1,1,0.77169126,574 -26035,CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.20323718,13695 -26067,CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1,0,0.22232328,12479 -26069,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2ccccc2)n1,0,0.09589746,21534 -26077,COC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.42660004,4909 -26083,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1,0,0.74690723,729 -26130,O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCCCC1,0,0.2314064,11973 -26138,CC1CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)C2C1,0,0.29142758,9067 -26157,CCCCCCCC(=O)NN1CCOCC1,0,0.16026868,16769 -26181,Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1,0,0.43361714,4744 -26182,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1,0,0.13105781,19028 -26183,Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-],0,0.53291637,2955 -26187,CCC(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.07356585,22713 -26204,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C,1,0.7401025,773 -26206,CC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)C1CCCO1,1,0.55649465,2631 -26225,Cn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.12716506,19287 -26228,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,0,0.39149445,5771 -26239,Cc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1,0,0.3691323,6381 -26261,Cc1ccc(C(=O)NN2CCOCC2)cc1,0,0.15333956,17317 -26276,Cc1ccccc1C(=O)NNC(=O)c1ccoc1C,0,0.18746136,14840 -26301,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,0,0.4403002,4601 -26309,COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1,0,0.26464912,10282 -26358,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccnc1,0,0.3273493,7712 -26365,O=C(c1cccc(F)c1)N1CCN(C2CCCCC2)CC1,0,0.14182584,18204 -26382,O=C(Oc1ccc(Cl)cc1)c1ccc2nccnc2c1,0,0.42289707,4991 -26390,COc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1,0,0.12808278,19223 -26393,COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1,1,0.7924543,465 -26403,O=C(Cn1cnc2ccccc21)Nc1ccc(C(=O)O)cc1,0,0.10926552,20624 -26512,COc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1OC,0,0.13766988,18523 -26516,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.27584103,9766 -26520,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)(C)C,0,0.10656609,20800 -26540,CCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.73406607,807 -26547,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.091612436,21813 -26556,CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1,0,0.21740639,12802 -26559,O=C(CCC(=O)OC(C(=O)c1ccccc1)c1ccccc1)Nc1ccccc1,0,0.17498013,15669 -26574,Cc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1,1,0.71902406,933 -26598,COc1ccc2nc(NC(=O)CSc3nc(C)cc(=O)[nH]3)sc2c1,0,0.26691806,10167 -26652,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)C(C)C)c1,0,0.14976908,17602 -26653,CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.10503999,20910 -26669,N#C/C(=C(/O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.809744,368 -26687,C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1,0,0.38126203,6045 -26702,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,0,0.5825026,2340 -26707,Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1,0,0.35828197,6695 -26712,CC(C)CNC(=S)NNC(=O)c1csc2c1CCC(C)C2,0,0.20261884,13745 -26717,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)no1,0,0.36252707,6578 -26731,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.39318886,5726 -26744,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1,0,0.19557583,14263 -26754,C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(N2CCOCC2)cc1,0,0.3036072,8620 -26756,O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc(O)c1,0,0.35485286,6796 -26770,[O-][n+]1ccccc1[S-],1,0.16311502,16570 -26774,Cc1ccc(S(=O)(=O)[O-])cc1C,0,0.24884513,11047 -26775,O=S(=O)([O-])O,0,0.20896447,13301 -26784,Nc1ccc(C(=O)O)cc1,0,0.13182606,18962 -26786,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0,0.077007286,22553 -26787,COc1ccccc1O,0,0.23765874,11603 -26796,O=CC=O,0,0.56093776,2589 -26832,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0,0.5236308,3085 -26841,CO,0,0.22052102,12598 -26844,O=C(O)CCCCC(=O)O,0,0.12797464,19236 -26855,O=C1CCO1,0,0.19640753,14205 -26856,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.11950842,19865 -26861,COC(=O)C(c1ccccc1)C1CCCCN1,0,0.19274074,14469 -26863,IC(I)I,0,0.22191168,12504 -26885,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.20636036,13470 -26904,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1cccc(Br)c1,0,0.2783144,9649 -26922,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4C)c(=O)c23)CO1,0,0.23009829,12044 -26924,COc1ccc(OC)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.2405987,11457 -26925,O=C(NC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.74483335,742 -26935,Cc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1,0,0.1358197,18661 -26942,O=C1/C(=C/c2ccccc2)NC(=S)N1CCCn1ccnc1,0,0.4091122,5318 -26955,[2H]c1c([2H])c([2H])c(C(=O)c2sc(N3CCCCCC3)nc2-c2ccccc2)c([2H])c1[2H],1,0.84782594,220 -26966,CCn1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)n1,0,0.110991456,20499 -26969,O=S(=O)(N/N=C\c1c(F)cccc1Cl)c1ccc(Cl)cc1,0,0.42542115,4930 -26986,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc(F)cc1,0,0.7589578,657 -27022,CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2)c(C)cc1C,0,0.24929985,11020 -27026,CC(C)(C)NS(=O)(=O)c1cnc(Cl)c(Cl)c1,0,0.34787473,7029 -27037,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.40855047,5336 -27089,C/C(=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1,0,0.78883344,484 -27113,CCn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C,0,0.6095269,1999 -27117,Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.37364456,6247 -27121,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2OC)c1=S,0,0.48754662,3687 -27138,CCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21,0,0.3471856,7054 -27178,COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1,0,0.93450487,27 -27188,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1,0,0.39885113,5569 -27198,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC(C)OC(C)C1,0,0.16538124,16386 -27201,Cc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.3716538,6303 -27215,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1,0,0.86368334,169 -27221,CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3ccc(Br)cc3)nc2N)cc1,0,0.6889655,1162 -27223,CC1=NN(c2ccccc2)C(=O)C1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O,0,0.4845157,3734 -27224,CC(Nc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1)C(=O)O,0,0.19083862,14593 -27233,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12,0,0.46544462,4070 -27243,N#Cc1c(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2,0,0.46159783,4143 -27253,O=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.43555668,4701 -27256,COc1ccc(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1,0,0.18225026,15174 -27274,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccc2c(c1)OCCO2,0,0.2961076,8894 -27276,O=C(Nc1ccccc1)C1CC(=O)n2ncnc2N1,0,0.12483562,19461 -27287,CCOC(=O)c1[nH]c2ccc(C)cc2c1CCCN1C(=O)c2ccccc2C1=O,0,0.42024365,5064 -27289,C=CCN1C(=NC(=O)CCC(=O)O)SC2CS(=O)(=O)CC21,0,0.1694074,16092 -27290,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,0,0.1491075,17662 -27310,CCSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3,0,0.45226306,4364 -27341,CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.3947902,5684 -27368,O=S(=O)(c1cccs1)N1CN(Cc2ccc(F)cc2)c2nc3ccccc3nc21,0,0.58312047,2332 -27373,O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1cccc(Cl)c1,0,0.71936244,925 -27377,CCC1(C)Cc2c(sc3nc(SC)nc(NCCN(C)C)c23)CO1,0,0.6235878,1853 -27392,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O,0,0.20623097,13479 -27412,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1,0,0.9668752,5 -27431,CCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.2359626,11702 -27457,O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1cccnc1,0,0.39479774,5683 -27458,O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1cccnc1,0,0.40469974,5434 -27462,COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)c(OC)c1,0,0.21877871,12712 -27475,Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=NO)C2C)cc1,0,0.61897045,1894 -27485,Cc1ccc2[nH]c(=O)c(NC(N)=S)nc2c1,0,0.27353692,9862 -27489,CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1,0,0.16175759,16666 -27499,COc1ccc2[nH]c(=O)c(NC(N)=S)nc2c1,0,0.24813078,11076 -27544,COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.15176794,17444 -27546,CSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2,0,0.35573727,6775 -27551,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.18519399,15001 -27552,CCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.15478519,17203 -27563,Cc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12,0,0.14768684,17774 -27566,Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.5596171,2605 -27570,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)c(F)c1,0,0.09821035,21395 -27596,O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCc1ccc(Cl)cc1,1,0.79907036,436 -27607,COC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1C,0,0.15448037,17228 -27616,Cc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.18355896,15089 -27624,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1OC,0,0.5156472,3201 -27635,CCCN(CCC)C(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.23317736,11857 -27636,CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.15403172,17267 -27641,COc1cc(/C=N/Nc2snc(SC)c2C#N)ccc1O,0,0.64614654,1610 -27656,COc1cnc(-c2ccccn2)nc1Sc1cccc(Cl)c1,1,0.7190027,934 -27671,COC(=O)c1ccc(-n2cnc(Cl)n2)c(F)c1,0,0.19848236,14044 -27687,COc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.6330811,1766 -27717,Clc1ccc(-c2cc(CSc3cccc(Cl)c3)on2)cc1,0,0.6611987,1438 -27722,Cc1cc(Cl)ccc1Oc1nccc(N(C)C)c1C#N,0,0.5564233,2633 -27735,Cn1c(CO)cnc1SCc1ccc([N+](=O)[O-])cc1,0,0.3137336,8210 -27755,Cc1ccc(Sc2c(C(=O)Nc3ccc(F)cc3F)c(C(F)(F)F)nn2C)cc1,0,0.6690234,1360 -27779,COc1ccc(C(=O)/C=C(/C)N(C)C)cc1,0,0.37381604,6242 -27788,COc1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.77140236,576 -27801,CCOC(=O)C(C)N1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.44781336,4456 -27807,N#Cc1c(-c2ccccc2)ccn(Cc2cccc(Cl)c2)c1=O,0,0.7531916,689 -27822,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C,0,0.5252856,3064 -27852,CCOC(=O)CN1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.38291642,5991 -27862,COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.41543186,5181 -27867,CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1,0,0.24536674,11210 -27868,COC(=O)N/N=C(C)/C=C/c1ccccc1,0,0.5139011,3230 -27879,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl,0,0.6914156,1138 -27891,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.53627384,2900 -27911,COC(=O)c1cc(C#N)c(Oc2ccc(OC)cc2)nc1C,0,0.6393806,1683 -27914,O=[N+]([O-])c1cc(Cl)ccc1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.60674036,2029 -27916,Cc1cccc(CSc2ncc(CO)n2C)c1,0,0.25554913,10717 -27937,O=C(Nc1ccccc1F)c1ccc(-n2cncn2)nc1,0,0.15564772,17143 -27941,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)cc1,0,0.50937855,3288 -27944,Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1,0,0.5067743,3329 -27970,Cc1ccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)cc1,0,0.49888504,3463 -27976,CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1,0,0.41724902,5141 -27978,Cc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.25071162,10947 -27985,FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1,0,0.87129015,145 -27994,Cc1ncc(N=Nc2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1,0,0.7565725,673 -27997,Cc1cc(C)cc(NC(=O)c2ccccc2CC[N+](=O)[O-])c1,0,0.24715629,11121 -28032,Cc1nnsc1NC(=O)OCc1ccccc1Cl,0,0.20679413,13442 -28034,COC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.2502516,10975 -28059,Clc1ccc(-c2cnc(Oc3ccccc3)nc2)cc1,0,0.64104766,1662 -28093,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)cc1Cl,0,0.43749627,4658 -28098,Cc1ccc(Cn2ccc(=O)c(Cc3c(Cl)cccc3Cl)c2C)cc1,0,0.7597706,652 -28104,Cn1c(Oc2ccccc2)c(C=O)c2ccccc21,0,0.60775,2015 -28112,O=c1c2ccccc2nc2n1C(CSc1ccc(Br)cc1)CN2,0,0.56653565,2517 -28114,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.78919125,482 -28128,Clc1cccc(Oc2ncc(CN3CCOCC3)s2)c1,0,0.35968253,6660 -28129,CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.29895946,8791 -28147,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1cccc(C(F)(F)F)c1,1,0.9591166,6 -28152,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F,0,0.30035704,8744 -28155,COc1ccc(CNC(=O)/C=C/c2ccc(OCCCF)cc2)cc1,0,0.18855798,14764 -28161,O=C(Nc1c(F)cccc1F)c1ccc(-n2cncn2)nc1,0,0.09668512,21488 -28169,O=C1COc2ccc(NC(=O)N3CCN(c4ccccc4Cl)CC3)cc2N1,0,0.3907665,5788 -28170,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c1CCC2,0,0.60466427,2053 -28181,Cc1ccc(SCC2CNc3nc4ccccc4c(=O)n32)c(C)c1,0,0.5796034,2368 -28187,Cc1cc(-c2cccs2)nc(-n2cccc2)n1,0,0.4520708,4370 -28201,O=C(Nc1ccc(F)cc1)c1ccccc1CC[N+](=O)[O-],0,0.23240092,11910 -28222,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)Cl)=NCC1,0,0.4388283,4634 -28232,Cc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.42566574,4922 -28241,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl,0,0.3875456,5882 -28260,O=C(Nc1ccc(F)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccccc1,1,0.6477672,1589 -28261,Cc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1,0,0.52725637,3035 -28292,CCCCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.64735925,1594 -28329,FC(F)(F)c1cccc(Oc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1,0,0.65969807,1454 -28331,O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12,1,0.5577228,2619 -28334,O=C1c2cnc3nc(SCc4ccc(Cl)cc4)nn3c2CC2c3ccccc3CCN12,1,0.64782846,1588 -28339,O=C1c2cnc3nc(SCc4cccc(Cl)c4)nn3c2CC2c3ccccc3CCN12,1,0.68030506,1245 -28368,COc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,0,0.19296116,14457 -28405,O=c1[nH]n(-c2ccc(Cl)cc2)c2ncccc12,0,0.40284604,5480 -28410,O=c1c(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cccn1Cc1ccccc1,0,0.6652786,1394 -28433,Nc1ccccc1C(=O)NNc1ncc(C(F)(F)F)cc1Cl,1,0.4921552,3603 -28447,Nc1c(-c2ccccc2Cl)cnn1-c1cccc([N+](=O)[O-])c1,0,0.6015145,2083 -28451,COc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.5115624,3260 -28463,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2)n1,0,0.18803057,14796 -28469,O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccnc1,0,0.41248643,5241 -28472,COCCCNC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.3789847,6098 -28489,CCOc1ccc(CN=C(N)N=C(N)N)cc1Cl,0,0.26735654,10143 -28492,C(=C/c1ccccc1)\C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.7757376,553 -28512,Cc1cccc(/C(N)=N/OC(=O)c2cccs2)c1,0,0.2858916,9304 -28533,CCOc1ccccc1NC(=O)C(=O)NCC1CCCN1CC,0,0.16030096,16767 -28536,CCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1,1,0.13827075,18471 -28558,CCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.20700346,13428 -28562,Cc1cccc(C)c1NC(=O)C(=O)NCCOc1ccc(Cl)cc1,0,0.31859803,8027 -28568,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Br)cc1,0,0.1460884,17899 -28592,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.36341983,6551 -28594,O=C(Nc1cccc(F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.22703326,12201 -28629,CCC(C)n1nnc2c(=O)oc3ccccc3c21,0,0.18086348,15272 -28632,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1,0,0.27670673,9731 -28635,CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1,0,0.17620222,15579 -28642,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)N2CCCC2)cc1,0,0.14063357,18297 -28643,Cc1cc(C)c(NC(=O)C2C3/C=C\CCCCC32)c(C)c1,0,0.23718475,11625 -28661,C=CCn1c(C(C)NC(=O)c2ccccc2)n[nH]c1=S,0,0.11881173,19915 -28662,CCN1CCCC1CNC(=O)C(=O)Nc1ccc(OC)cc1,0,0.22698995,12204 -28663,Cc1cccc(-n2c(C)n[nH]c2=S)c1,0,0.19703618,14148 -28677,CCCOC(=O)C(C)n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.27871025,9632 -28681,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1,0,0.11625194,20128 -28683,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,0,0.31776416,8054 -28690,Cc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.13031262,19084 -28697,COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCOCC2)cc1OC,0,0.15949577,16839 -28710,COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.28020066,9554 -28719,CC(C)N(CC(O)c1cccc([N+](=O)[O-])c1)C(C)C,0,0.17352825,15774 -28723,Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21,0,0.6247549,1843 -28725,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1,0,0.6691178,1358 -28732,Cc1nc2ccc(NC(=S)NC(C)C)cc2nc1C,0,0.5457516,2774 -28796,CCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.1863625,14920 -28800,O=C(Nc1ccccc1)C(=O)Nc1ccccn1,0,0.18961026,14687 -28805,N/C(=N\OC(=O)Cc1ccccc1)c1cccnc1,0,0.15700074,17027 -28808,COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC,0,0.81129986,359 -28827,CCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1,0,0.2858017,9311 -28835,Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)CC2C,1,0.3284505,7675 -28861,Cc1ccc(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1,0,0.6953242,1099 -28874,COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1,0,0.32315618,7866 -28877,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)cc1,0,0.20299795,13716 -28879,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccs1,0,0.6037881,2058 -28920,Cc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1,0,0.53744787,2883 -28934,COC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.31598252,8113 -28959,Cc1ccccc1C(=O)N/N=C/c1ccncc1,0,0.20342723,13676 -28966,CCNC(=S)NNC(=O)c1cc(C)on1,0,0.1742059,15724 -28972,CNc1oc(-c2ccc(Cl)cc2)nc1P(=O)(c1ccccc1)c1ccccc1,1,0.8728552,142 -28979,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(Cl)cc1,0,0.70639735,1020 -29001,COC(=O)c1ccc(NC(C)=O)o1,0,0.15678935,17046 -29021,Cc1ccc2c(n1)CC(C)(C)CC2=O,0,0.15845957,16916 -29025,O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)NC(=O)c1cccs1,0,0.27249986,9909 -29026,CCCC1C(=O)N(c2ccccc2)C1c1ccccc1,0,0.31501696,8160 -29044,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1,0,0.4709979,3961 -29055,Cn1ncc([N+](=O)[O-])c1C(=O)N1CCOCC1,0,0.07790139,22510 -29080,C=CCN(CC=C)C(=S)Nc1ccccc1,0,0.2643324,10299 -29098,CCOC(=O)c1cnc2c(N=Nc3ccccc3)c(N)nn2c1N,0,0.42148793,5029 -29112,CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2,0,0.5228418,3096 -29132,Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CCC2,0,0.5383749,2863 -29142,CN1CCN(NC(=O)c2ccc(F)cc2)CC1,0,0.17477164,15680 -29156,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21,0,0.72502595,881 -29169,CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O,0,0.6338503,1755 -29198,O=C(NC1CCCc2ccccc21)c1ccccc1Br,0,0.38272828,5995 -29199,O=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2054484,13546 -29217,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1C,0,0.314601,8174 -29224,CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC,0,0.29845625,8803 -29231,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.2112667,13172 -29232,Cc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.22853112,12114 -29240,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccccc1Cl,0,0.1807706,15279 -29256,C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1csc(N)n1,0,0.07276571,22758 -29280,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.10014602,21264 -29286,COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.2719484,9933 -29356,Cc1ccc(C)c(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.17300265,15810 -29365,COc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)nn1-c1ccccc1,0,0.64156836,1655 -29369,Cc1ccc(NC(=S)NNC(=O)c2cn(C)nc2C)cc1,0,0.21752171,12791 -29385,C=CCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.13668676,18598 -29403,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cncc(Br)c1,0,0.57138234,2462 -29421,CCCCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O,0,0.09563944,21549 -29451,CCCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC,0,0.3722699,6289 -29458,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1,0,0.04808458,23349 -29474,O=C(NCC1CCCO1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.061962295,23105 -29477,O=C(NCC1CCCO1)c1onc(CSc2ccccc2)c1C(=O)O,0,0.08657002,22115 -29479,O=C(NCC1CCCO1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.12350739,19566 -29481,CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1,0,0.13643806,18612 -29497,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.7625111,632 -29503,CCCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.12079695,19763 -29532,C=CCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.12602766,19363 -29533,C=CCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.12931292,19145 -29557,CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CCOC,0,0.23214038,11928 -29558,CCCn1nc2cc(C(=O)NCc3ccc(C)cc3)ccc2c1OCC,0,0.2512224,10923 -29570,CCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.4967684,3511 -29633,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.5236545,3084 -29659,Cc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1C,0,0.30234852,8669 -29663,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.47461277,3899 -29671,COc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1,1,0.5650252,2535 -29693,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.34020528,7279 -29731,COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.34102672,7251 -29736,COC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC2,0,0.5451154,2782 -29745,CCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.32246202,7888 -29751,CC[n+]1c(C)sc2c(C)cc(C)cc21,0,0.41806933,5123 -29782,COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.7308213,835 -29785,COc1ccc(-c2cc(=Nc3ccc(C)cc3)c3ccccc3o2)cc1,0,0.8067089,387 -29794,N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCC1CCCO1,0,0.6589974,1461 -29800,Cc1cccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)c1,0,0.63404655,1752 -29822,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1Cl,0,0.8237149,296 -29853,CC(Sc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1)C(N)=O,0,0.13498922,18738 -29867,O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,0,0.15755062,16987 -29883,COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1,0,0.17513567,15651 -29888,CCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl,0,0.3259451,7763 -29899,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C,0,0.37325528,6256 -29904,COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1,0,0.25385836,10800 -29914,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC,0,0.79195356,468 -29921,CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1,0,0.26590958,10216 -29947,O=C(CNC(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.4029141,5476 -29971,C(=C/c1ccccc1)\C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.67526245,1294 -29984,Cc1cccnc1NC(=S)NC(=O)c1cccs1,0,0.20437671,13620 -29985,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.085354835,22177 -29996,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1,0,0.17104582,15948 -29998,CCOc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.28575364,9314 -30018,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccccc1,0,0.30079308,8728 -30049,O=C(NCc1cccnc1)c1sc2ccccc2c1Cl,0,0.28459027,9361 -30050,Cc1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.3981159,5590 -30057,Fc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,1,0.8118807,355 -30082,c1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1,0,0.6355191,1737 -30083,CCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.33600482,7421 -30104,O=[N+]([O-])c1cccnc1N1CCCCC1,0,0.28828543,9201 -30113,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC,0,0.4140139,5216 -30124,CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21,0,0.26551455,10238 -30140,COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1,0,0.47204193,3945 -30153,Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1,0,0.18499482,15012 -30173,Clc1ncnc2c1oc1ccccc12,0,0.48921508,3658 -30176,Cc1cc(C)n(CC(C)O)c(=O)c1C#N,0,0.33405262,7487 -30179,Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.3005251,8736 -30204,CCC1(CC)Cc2ccccc2C(=C(C#N)C#N)N1,0,0.33413306,7485 -30243,CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccco1,0,0.45285302,4350 -30255,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3cc2CC)cc1,0,0.35132456,6924 -30259,Cc1ccc(C)c(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1,0,0.6611115,1439 -30309,COc1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)c(OC)c1,0,0.4781622,3846 -30313,CNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.24071114,11448 -30334,COc1cccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.31790918,8047 -30346,O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1,0,0.09740388,21434 -30377,Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.14561845,17933 -30386,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2,0,0.6913455,1139 -30392,CCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1,0,0.28709403,9257 -30407,CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.67594415,1283 -30433,CC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.20380607,13659 -30446,CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1,0,0.78158224,524 -30466,COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1,0,0.5721777,2455 -30501,CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.40694553,5373 -30504,COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1,1,0.876462,126 -30526,COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC,0,0.3304027,7602 -30528,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCCO3)cc1,0,0.37523973,6203 -30570,CC1CCN(C(=S)NC2CCCCC2)CC1,0,0.1148608,20233 -30593,Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1,0,0.3381988,7334 -30595,CCOc1ccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)cc1,0,0.21149915,13159 -30611,CCCCC(=O)Nc1ccc(C)c(O)c1,0,0.19409597,14383 -30613,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC,0,0.37021354,6342 -30632,Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1,0,0.4202988,5062 -30633,COc1ccc(NC(=O)CN2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.10193458,21134 -30643,Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-],0,0.16765815,16211 -30645,COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1,0,0.47013777,3981 -30659,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1C,0,0.15143286,17475 -30675,Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.23152709,11965 -30701,CCc1cc2cccc(C)c2nc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.6570373,1485 -30715,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NCCCc1ccccc1,0,0.12363767,19553 -30716,Cc1cc(C)nc(NC(=O)C(C)C)n1,0,0.12809582,19220 -30722,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.17259678,15839 -30750,O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12,1,0.87433463,134 -30771,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.48242587,3767 -30775,COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-],0,0.5498746,2716 -30788,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.09894568,21346 -30790,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.16269918,16600 -30800,O=C(Nc1ccccc1)c1ccc2nsnc2c1,0,0.2639651,10317 -30837,Cc1ccc(C(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1,0,0.26698068,10161 -30859,C=CCn1c(C(CCC(C)C)CC(C)(C)O)n[nH]c1=S,0,0.22815149,12139 -30862,Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1,0,0.32581538,7773 -30887,COc1ccccc1NC(=S)N(CCc1nc2cc(C)c(C)cc2[nH]1)Cc1cccnc1,0,0.6017882,2081 -30900,CCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.8017769,416 -30902,Cc1cccc(NC(=S)NC(=O)c2cccs2)n1,0,0.26910898,10069 -30909,COc1ccc2cc(C(=O)Nc3ccc(F)cc3)sc(=O)c2c1OC,0,0.7264558,864 -30922,CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21,0,0.31570405,8128 -30929,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1Cl)C1CC1)c1nnnn12,0,0.55535734,2655 -30948,CCc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.29237732,9024 -30952,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1,1,0.8693812,149 -30963,CCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1,0,0.26965395,10039 -30977,C/C(O)=C\c1nc2ccccc2oc1=O,0,0.6013585,2086 -30985,CCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,0,0.32324788,7861 -31007,C=CCSc1nc(=O)n2cccc(C)c2n1,0,0.20779125,13380 -31014,CC(Oc1ccccc1F)C(=O)/C=C/N(C)C,0,0.5335547,2944 -31023,CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.4624501,4126 -31024,Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)c(Cl)c1,1,0.8046236,399 -31025,COc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1,0,0.7071224,1013 -31045,Cc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.39358738,5714 -31052,COCCOc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl,0,0.32831636,7682 -31113,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.60533947,2043 -31155,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2Cl)cc1,0,0.14223747,18170 -31157,O=C(O/N=C1\CCCc2ccccc21)c1cccc(Cl)c1,0,0.50693715,3325 -31169,CCCn1nnnc1-c1ccc(Cl)cc1,0,0.26150683,10422 -31193,CN(NC(N)=O)c1ncc(C(F)(F)F)cc1Cl,0,0.22158395,12534 -31197,O=[N+]([O-])c1cccc(C(=Nc2ccc(Cl)cc2)NO)c1,0,0.48578313,3722 -31201,COC(=O)c1sccc1OC(C)C(C)=O,0,0.21983816,12644 -31205,CCOC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.32174498,7920 -31206,Clc1ccc(CSc2snnc2-c2ccccc2)c(Cl)c1,0,0.7911005,474 -31216,O=C1CCCc2ccccc2N1Cc1ccccc1Cl,0,0.34507772,7113 -31217,COCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,0,0.31539845,8139 -31248,COc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1,0,0.18725131,14859 -31259,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC(C)C,0,0.27753466,9690 -31267,C=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.67839766,1259 -31331,CON/C=C(\C=Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.73425674,805 -31349,COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.44454798,4518 -31351,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)cc1Cl,0,0.84221476,233 -31352,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1,0,0.11386498,20298 -31369,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.16869713,16140 -31375,Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1O,0,0.63188833,1777 -31398,C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.77053994,579 -31418,COC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C,0,0.37525862,6202 -31421,Cc1cccc(-n2cccc2)c1C#N,0,0.30267984,8652 -31457,CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)c(F)c2)C(=O)N(C)C1=O,0,0.7488223,712 -31463,O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)cc1,0,0.19542208,14283 -31485,O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1,0,0.44647387,4479 -31505,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1,1,0.64590603,1612 -31517,CON/C=C(\C=Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5397969,2846 -31550,O=C(NNS(=O)(=O)c1ccccc1)c1sccc1-n1cccc1,0,0.20778681,13381 -31554,Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.6365999,1717 -31557,COc1ccc(C2CC(=O)CC(=O)C2n2cncn2)cc1,0,0.19055635,14616 -31560,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccccc1,0,0.66778326,1377 -31567,N#C/C=C(/N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.3100795,8367 -31569,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1,0,0.38666946,5904 -31572,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1,0,0.2904903,9102 -31583,CCOC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.37424493,6232 -31588,CNc1ncc(C(=O)c2ccccc2)s1,0,0.3075728,8458 -31592,O=C(NCc1ccccc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.26742113,10141 -31604,O=C(c1ccccc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.11710205,20044 -31628,C=CCNC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.24655877,11144 -31629,N#CCC(=N)N1CCN(c2ccccc2)CC1,0,0.2261728,12271 -31645,O=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.4702691,3977 -31663,Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1,0,0.7659566,612 -31666,Cc1cc(C)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.5537729,2673 -31667,CN(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C1CCCCC1,0,0.11966816,19849 -31672,NC(=O)c1nn(-c2ccccc2)c(=O)cc1O,0,0.18535134,14991 -31677,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1ccccc1,0,0.4544347,4314 -31679,COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccc(Cl)cc1,0,0.52140075,3117 -31687,O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.43903902,4630 -31694,COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1,0,0.6107592,1986 -31695,CC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.27209952,9928 -31713,Cc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.49414712,3561 -31716,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2,0,0.30326286,8634 -31729,Cc1ccc(C(=O)N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)cc1,0,0.41715133,5143 -31736,O=C(c1ccc(Cl)cc1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.49744985,3487 -31746,Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.13505323,18732 -31747,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(O)c1,0,0.52530265,3063 -31758,Cc1ccc(Sc2cc(C(F)(F)F)nc(N(C)C)n2)cc1,0,0.6356569,1735 -31770,O=S(=O)(CC(O)COc1ccccc1Cl)c1ccccc1,0,0.4144899,5204 -31778,O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1,0,0.7177447,945 -31781,Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.26441693,10296 -31784,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.32224694,7894 -31793,CNC(=O)c1sc(-c2cccnc2)nc1C,0,0.2801105,9560 -31809,COc1cccc(CSc2nc3ccccc3cc2C=O)c1,1,0.6587427,1465 -31866,N#Cc1cnn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc12,0,0.5332109,2950 -31867,CCn1c(CS(=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(Cl)cccc1Cl,0,0.7386413,780 -31868,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,0,0.5225908,3100 -31873,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1,0,0.5865288,2297 -31877,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.14600693,17903 -31879,COc1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,0,0.5055711,3341 -31886,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2)n1,0,0.7000748,1068 -31889,C/C(=C\C(=O)C(F)(F)F)Nc1cc(C)cc(C)c1,0,0.32555023,7780 -31903,CCn1c(-c2cccnc2Cl)nc2ccccc21,0,0.41136232,5268 -31904,CSc1nc(C)cc(/C=C\c2ccccc2)c1C#N,0,0.8490786,208 -31905,Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.47332668,3923 -31910,CC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1,0,0.15455934,17220 -31945,CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2,0,0.5953968,2185 -31949,COc1ccnc(Nc2ccc(C)c(C)c2)c1C#N,0,0.5067464,3330 -31974,CO/N=C/CC(=O)Nc1ccc(F)cc1F,0,0.18682823,14891 -31984,Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1,1,0.36705795,6447 -32015,O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1,0,0.35116357,6927 -32035,COc1cccc2c1C(=O)CC2NC(=O)C(F)(F)F,0,0.29169223,9055 -32063,CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1,0,0.62786555,1811 -32070,O=C(N/C=C/c1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.61182135,1971 -32074,O=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1,0,0.26624146,10197 -32094,CCOC(=O)c1c(-c2ccc(Cl)cc2)cn2ccccc12,0,0.5242794,3075 -32095,CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1SC,0,0.44565657,4496 -32107,CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.13809489,18484 -32111,CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.39673516,5621 -32122,COc1ccc(/C=N\NC(=O)C2=NNC(=O)C2C)cc1,0,0.34614184,7091 -32144,COC(=O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2,0,0.46126065,4153 -32145,Cc1ccccc1C(=O)Nc1nc(=S)ss1,0,0.3404162,7269 -32149,CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2,1,0.5800175,2363 -32150,COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.6520299,1540 -32176,CC(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.09205388,21784 -32179,C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S,0,0.3221468,7896 -32202,CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1,0,0.68913096,1160 -32203,Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1)CCC3,0,0.75832844,663 -32208,C=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.38445157,5954 -32246,CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.5035308,3373 -32256,CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21,0,0.17980205,15347 -32260,C=CCSc1nc(N(CC)CC)c2sccc2n1,0,0.49317437,3583 -32275,COCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.26543504,10242 -32318,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1,0,0.39300963,5731 -32322,Cc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,0,0.63104665,1785 -32328,N/C(COc1ccc(Cl)cc1Cl)=N\NS(=O)(=O)c1ccccc1,0,0.30515322,8551 -32345,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.24390991,11286 -32354,CN1c2ccccc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O,0,0.31902978,8014 -32355,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccccc1,0,0.38083845,6055 -32381,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)Nc1ccc(F)cc1,0,0.5983637,2136 -32384,Cc1cccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)c1,0,0.6712137,1339 -32386,Clc1cccc(Cl)c1CSc1cc2c(nn1)-c1ccccc1CC2,0,0.779802,530 -32406,O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.25135037,10917 -32407,CC(C)CC(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.24410586,11280 -32414,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccccc1Cl,0,0.7341117,806 -32456,Cc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1,0,0.3792039,6089 -32458,Cc1nc2ccccn2c1C(=O)CSc1ccc(Cl)cc1Cl,0,0.6438492,1631 -32476,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1,0,0.42501953,4947 -32502,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1,0,0.5173247,3172 -32521,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,0,0.39413437,5698 -32526,C/C(=N/O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1,0,0.2904374,9106 -32529,O=C1CCN(S(=O)(=O)c2ccccc2)N1,0,0.14856714,17711 -32543,NNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.18424265,15049 -32576,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1,0,0.6007718,2098 -32581,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.38217005,6012 -32604,C=CCNC(=S)Nc1ccc2nc(C)c(C)nc2c1,0,0.32404935,7838 -32629,Cc1cc(=O)[nH]c(-n2[nH]c3c(c2=O)CCCC3)n1,0,0.3076267,8456 -32635,Cc1ccc(Oc2ccccc2/C=N/O)cc1,0,0.59609246,2172 -32640,Cc1c(C#N)c(NC(=O)c2ccccc2)n(Cc2ccccc2)c1C,0,0.6863449,1193 -32644,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(F)c1,0,0.27941245,9598 -32667,O=C(O)CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.13765119,18525 -32676,Cc1cc(O)c(/C=N/Nc2ccccc2Cl)c(=O)o1,0,0.6773537,1268 -32689,O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1,0,0.42515424,4939 -32692,O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1ccccc1,0,0.6749201,1300 -32705,Cc1snc(S(=O)(=O)Cc2ccccc2Cl)c1C#N,0,0.5863024,2299 -32731,Cc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1,0,0.62193924,1872 -32743,COc1cccc(OCC(=O)NNC(=O)c2cccs2)c1,0,0.15077399,17522 -32751,CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1,0,0.21320602,13062 -32765,CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5842289,2320 -32770,NC(=S)NNC(=O)c1ccccc1,0,0.11036017,20541 -32784,CC(=O)NNc1nc2ccccc2s1,0,0.2842767,9383 -32787,CC(/C=C/c1ccccc1)=N\NC(N)=S,0,0.53763443,2879 -32809,CCOc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.32764858,7700 -32814,CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1,0,0.533257,2947 -32832,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(CC)C2,0,0.5419514,2820 -32852,CCC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-],0,0.29697132,8858 -32895,O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1,0,0.105111614,20900 -32905,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1,0,0.17075203,15969 -32915,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.92325926,43 -32918,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.65372837,1515 -32930,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,1,0.5332325,2948 -32931,CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.642147,1646 -32938,CCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.19838111,14050 -32939,Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2Cl)n1,0,0.384107,5964 -32964,CC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.405732,5407 -32978,O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1,1,0.89314544,84 -32986,COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc(OC)c1OC,0,0.8554918,193 -32996,COCCCN1Cc2ccccc2C1=N,0,0.18184352,15201 -33057,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2sccc2Br)cs1,0,0.79609036,449 -33060,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1nccs1,0,0.31270346,8253 -33069,CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C,1,0.64886206,1576 -33075,Cc1cc(C)c(OC2(c3ccccc3)OC(=O)c3ccccc32)c(C)c1,0,0.8441247,231 -33085,CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O,1,0.18382706,15069 -33098,Fc1cccc(NC(=S)N2CCCCC2)c1,0,0.17730366,15503 -33109,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1C,0,0.2549009,10752 -33111,Cc1ccccc1NC(=O)Nc1ccccc1Br,0,0.28307548,9434 -33123,O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10863233,20672 -33134,S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,0,0.3254526,7785 -33147,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.21350534,13041 -33149,COc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.6012795,2087 -33152,CCOc1ccc(OCCOc2cccc(C(F)(F)F)c2)cc1,0,0.5447451,2788 -33162,Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1,0,0.517554,3169 -33173,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.36129075,6604 -33174,COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1,0,0.322385,7889 -33188,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1C,0,0.3743571,6229 -33193,Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1,0,0.52552104,3058 -33195,COc1ccccc1NC(=S)NC(=O)C(C)(C)C,0,0.20990537,13254 -33196,CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,0,0.41627327,5163 -33205,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.13204618,18948 -33216,CCN1CCc2c(sc(N)c2C(N)=O)C1,0,0.3000592,8756 -33224,CCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1,0,0.9468496,18 -33226,CN(C)CCCNCCNC(=O)/C=N\O,0,0.20294024,13719 -33230,Fc1ccc(OCCCCCN2CCCC2)cc1,0,0.35366178,6852 -33241,O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1,0,0.5551648,2657 -33246,CCOc1nc(N=C(N)N)nc2c(C)cccc12,0,0.31075355,8338 -33248,N=c1c2cn[nH]c2ncn1Nc1ccc(Cl)cc1Cl,0,0.5654339,2526 -33270,COc1ccc(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1,0,0.6849104,1205 -33280,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nonc1N,0,0.2538494,10801 -33282,CCN(CC)c1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1,0,0.84029365,242 -33285,O=C(NCCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1,0,0.3328993,7523 -33292,CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1,0,0.20143884,13822 -33305,Cc1cc(Cl)ccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,1,0.6559925,1499 -33315,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1,0,0.32516366,7796 -33318,S=C(Nc1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.22508997,12327 -33331,COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC,0,0.8097437,369 -33339,Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C,0,0.3878078,5875 -33346,O=S(=O)(/N=C(/Nc1ccccn1)c1ccccc1)c1ccc(Cl)cc1,0,0.39409322,5700 -33353,COC(=O)C1(O)CC(CC(C)C)=NN1C(=O)c1ccccc1,0,0.25732565,10631 -33384,COc1ccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.6744286,1305 -33388,COc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br,0,0.6363399,1721 -33414,Cc1cccc2cc(/C=N/NC(=O)CN3CCOCC3)c(Cl)nc12,0,0.58726627,2285 -33432,O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1,0,0.29597718,8900 -33458,Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)n1,0,0.502559,3390 -33461,CCOc1ccc(C2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC,0,0.43782875,4655 -33464,Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C,0,0.5451462,2781 -33475,CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O,0,0.61779183,1906 -33495,CCOC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1,0,0.23650336,11663 -33499,OCCN1CCN(C(=S)NCCc2ccccc2)CC1,0,0.1592664,16851 -33506,COc1ccc(C(=O)NN2CCCCC2)cc1OC,0,0.13244677,18914 -33521,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCO,0,0.057847943,23203 -33553,Cc1ccc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)o1,0,0.47652462,3870 -33610,Cc1ccccc1NC(=O)/C(C#N)=C\c1cccnc1,0,0.27071598,9994 -33624,CNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.42187282,5011 -33625,COc1nc(N/N=C/c2cccc(Br)c2)nc(N2CCCCC2)n1,0,0.6758313,1284 -33626,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1,0,0.50296354,3383 -33628,Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C,0,0.49414358,3562 -33644,CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1,0,0.6684653,1367 -33656,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(c2ccccc2)CC1,0,0.51346034,3237 -33668,OCCNCCOc1ccccc1F,0,0.20358713,13672 -33674,O=C(CN1CCOCC1)N/N=C/c1cc2ccccc2nc1Cl,0,0.3498568,6977 -33677,COC(=O)c1cc(C(=O)Nc2cccc(C)n2)cc([N+](=O)[O-])c1,0,0.24585223,11186 -33686,O=C(/C=C\Nc1cccc(F)c1)c1cccs1,0,0.5023467,3392 -33687,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1,0,0.6864195,1192 -33699,CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(OC)cc3)c2c1N,1,0.9109674,56 -33706,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3)CC21,0,0.66914546,1357 -33707,O=C(/C=C/c1ccccc1)NCCSCc1ccccc1Cl,0,0.21027291,13229 -33715,CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1,0,0.113521785,20321 -33730,COc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.77956736,532 -33744,COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1Br,0,0.333237,7513 -33789,O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.4596276,4193 -33811,C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1,0,0.68183726,1229 -33849,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Cl)cc1,0,0.55018413,2711 -33900,O=C(NN1CCOCC1)c1cc(-c2cccc(Cl)c2)nc2ccccc12,0,0.6722584,1327 -33904,COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.19642961,14201 -33921,Nc1nnc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1,0,0.31747934,8065 -33929,CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,0,0.37308505,6261 -33957,CNC(=S)NNC(=O)COc1ccccc1C,0,0.19650255,14196 -33989,Nc1nc(SCc2ccccc2Cl)nc2nc3c(cc12)CCCC3,0,0.7676953,601 -34015,COc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1,0,0.2617682,10411 -34030,O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,0,0.45923415,4202 -34032,CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1N1CCOCC1,0,0.32275987,7880 -34037,Cc1ccccc1NC(=S)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,0,0.6023279,2075 -34038,O=C(NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1,0,0.2805458,9534 -34047,COC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.4011985,5513 -34061,Cc1ccc(NC(=O)NCCCc2ccccc2)cc1,0,0.19123934,14565 -34064,CCCCC(=O)NC1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.13373575,18825 -34083,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(F)c1,0,0.21520035,12934 -34097,CCc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1C(F)(F)F,0,0.6036265,2059 -34101,Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.67249316,1323 -34133,CCOC(=O)C(O)(c1ccc(N(C)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.26639125,10189 -34134,CCNCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.29830685,8812 -34161,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)NC2CCCCC2)cc1,0,0.070562616,22837 -34163,CC(NC(=O)c1ccccc1Br)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.29103866,9083 -34169,Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.62657636,1826 -34170,O=C(O)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.36206916,6586 -34189,CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1,0,0.56708676,2512 -34193,CC(C)NC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)O,0,0.19980499,13955 -34198,COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC,0,0.49524698,3538 -34214,c1ccc(C2=Nc3ccccc3NC(c3ccccc3)C2)cc1,0,0.79490155,454 -34218,COc1ccc(Cl)cc1NC(=S)NCCc1c[nH]c2ccccc12,0,0.5617556,2578 -34223,O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1,1,0.7420344,762 -34238,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1,0,0.38142687,6040 -34240,O=C(CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl,0,0.6420979,1648 -34241,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.30652463,8503 -34251,Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1,1,0.1698691,16040 -34349,Cc1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)c(=O)n(-c2ccccc2)n1C,0,0.10292334,21062 -34353,CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.6298024,1796 -34385,CCCCOCCCNC(=O)/C=C/c1ccccc1Cl,0,0.18933713,14702 -34456,Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.20156342,13809 -34459,CC1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.5114713,3261 -34467,COc1cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC,0,0.1974601,14113 -34481,Cn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.23248868,11904 -34486,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.5614556,2585 -34495,Cc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1,0,0.24469818,11244 -34532,Cc1cccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.8045511,400 -34549,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCSc1ccc(Cl)cc1,0,0.3960165,5638 -34601,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-],0,0.58658886,2295 -34611,Fc1cccc(C[n+]2csc3ccccc32)c1,0,0.43234846,4772 -34612,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NC1CCCCC1,0,0.16827925,16168 -34637,Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.6838589,1214 -34680,COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC,0,0.3795671,6081 -34682,CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O,0,0.39067623,5795 -34687,COc1ccccc1C(=O)OCc1c(F)cccc1Cl,0,0.36016744,6648 -34696,O=C(NCc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.16544816,16381 -34697,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1,0,0.3151385,8151 -34698,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1,0,0.56872225,2493 -34699,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.31832406,8034 -34706,O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.84160686,236 -34709,COc1cc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc(OC)c1OC,1,0.64005566,1675 -34745,C/C(=N\NC(=O)CSCc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.1929235,14459 -34747,NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1,0,0.25858828,10562 -34804,O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1,1,0.50989133,3278 -34827,CCOC(=O)C(Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)c1ccccc1,0,0.6432005,1637 -34843,CCCOc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.5442827,2795 -34844,CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2,0,0.40409654,5456 -34853,Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1,1,0.65244335,1534 -34861,COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,0,0.7244985,886 -34867,COc1ccc(Oc2cc(F)nc(N)n2)cc1,0,0.39121664,5776 -34877,CCCCCCC1CC(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.29578164,8908 -34888,C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(OCCCC)cc1,0,0.22644901,12251 -34905,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1,0,0.68039566,1244 -34908,COc1cc(/C=N/NC(=O)CCc2ccccc2)ccc1O,0,0.42805827,4882 -34916,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,0,0.23852797,11552 -34940,C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C(C)C)OC2,1,0.38874966,5849 -34948,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.29025966,9113 -34966,COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.26325244,10347 -34989,CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1,0,0.3205949,7962 -35000,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.75576615,675 -35009,FC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1,0,0.20948826,13276 -35015,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.15470834,17209 -35038,CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12,1,0.7995272,433 -35042,COCCCNC(=O)/C=C/c1cccc(Cl)c1,0,0.1373751,18551 -35078,COC(=O)c1ccc(C2C(Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.38162082,6032 -35088,COC(=O)c1c(NC(=O)C2CC(=O)NN2Cc2ccccc2)sc(C)c1C,0,0.3632585,6554 -35090,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1,0,0.19612528,14224 -35093,Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.48945472,3651 -35098,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.4264046,4911 -35114,CCC(C)NCCCCOc1ccc(C)cc1[N+](=O)[O-],0,0.1831067,15119 -35128,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1cc(Cl)ccc1Cl,0,0.4451153,4505 -35138,CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1,0,0.58346605,2327 -35139,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.33473676,7462 -35140,Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c(C)cc1Br,0,0.19493905,14322 -35143,CCC(C)NCCOCCSc1ccc(Cl)cc1,0,0.30663422,8496 -35188,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1,0,0.23606627,11696 -35223,Cc1ccccc1NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.3042435,8593 -35241,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.16071315,16736 -35246,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2OC)cc1,0,0.253141,10838 -35253,CNC(=S)N1CCN(c2ccccc2OC)CC1,0,0.1810697,15256 -35255,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1,1,0.34950036,6988 -35269,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cccc(Cl)c1,0,0.462968,4118 -35274,CCc1ccc(NC(=S)Nc2cccc(OC)c2)cc1,0,0.4321217,4781 -35291,COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1,0,0.49566156,3529 -35293,CC(C)NCCOCCSc1ccc(Cl)cc1,0,0.5037835,3366 -35299,O=[N+]([O-])c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.4658226,4064 -35313,CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1,0,0.32682982,7732 -35319,CC(/C=N/n1c(-c2cccnc2)n[nH]c1=S)=C\c1ccccc1,0,0.50851226,3305 -35330,Cc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.27392656,9852 -35342,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.134532,18773 -35346,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.23247497,11905 -35379,O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1,0,0.3018127,8691 -35429,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.09939903,21313 -35444,Cc1cccc(C)c1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.08190132,22332 -35455,Cc1c(NC(=O)OCCNC(=O)COc2c(Cl)cccc2Cl)sc(=S)n1C,0,0.32673275,7736 -35471,CCC(C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.6426836,1639 -35521,CCCCOc1ccc2ccccc2c1C=O,0,0.5224216,3102 -35531,CCCCCCCC(=O)NNC(=O)c1ccc(F)cc1,0,0.27881917,9628 -35538,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1,0,0.60322535,2062 -35539,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.3689619,6388 -35563,C=CCN1C(=O)C(Cc2cccc(C)c2)SC1=Nc1ccc(C(=O)O)cc1,0,0.46848688,4009 -35564,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3754963,6197 -35571,S=C(NCc1ccccn1)Nc1cccc(Cl)c1,0,0.19198206,14527 -35585,Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1,0,0.6908684,1142 -35601,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.2748926,9803 -35637,CCOC(=O)/C(C#N)=N/Nc1cc(OC)ccc1OC,0,0.1427987,18131 -35670,COc1ccc(C(=O)NN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1,0,0.15994279,16795 -35688,O=C(O)CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.21443316,12986 -35712,O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cccc2cccnc12,0,0.4870161,3699 -35731,CC(C)(C)OC(=O)NNC(=S)NCc1ccc(Cl)cc1,0,0.28299254,9441 -35749,COc1cc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc(OC)c1OC,0,0.39876515,5572 -35778,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1,0,0.26070943,10462 -35790,COc1ccc(Cl)cc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.18214723,15187 -35816,COc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1,0,0.21232833,13121 -35825,Cc1ccc(NC(=S)NC2CCCC2)cc1,0,0.21997455,12638 -35832,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.1068286,20780 -35849,CN(Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.7316466,830 -35881,Cc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)Nc2ccccc2)n1,0,0.6910746,1141 -35895,COc1cc(C)ccc1OCCOc1c(Cl)cc(Cl)cc1Cl,0,0.75174075,699 -35898,CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.14238606,18159 -35900,COc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl,0,0.6577721,1475 -35914,Cc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1,0,0.2963713,8875 -35923,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(Br)cc1,0,0.27135396,9965 -35953,Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.47216266,3942 -35956,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,0,0.58098954,2356 -35979,CC(C)CC1NC(=S)N(C2CCCCC2)C1=O,1,0.18314224,15115 -36005,O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCCO,0,0.7788935,540 -36016,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccco1,0,0.120458685,19785 -36036,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,0,0.3341619,7484 -36037,COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(C)cc1,0,0.23641373,11668 -36082,CC1=C(C#N)C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N1,0,0.408375,5340 -36091,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC,0,0.21459611,12979 -36102,CCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC,0,0.26579884,10222 -36115,S=C(NCc1cccs1)Nc1ccc(Cl)cc1,0,0.37506208,6205 -36137,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1,1,0.43880054,4635 -36161,O=C(CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1,0,0.3194916,7999 -36174,CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.35416526,6832 -36209,Cc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1,0,0.74652183,731 -36210,NC1=NC(=O)/C(=C/c2cccs2)S1,0,0.49729306,3494 -36217,CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1,0,0.16335383,16549 -36224,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.34144104,7239 -36226,COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1,1,0.7233842,898 -36240,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C,0,0.49945927,3448 -36249,COc1ccc(CCN(C)CCC(=O)Nc2cc(C)ccc2C)cc1OC,0,0.25676906,10663 -36262,Cc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1C,0,0.24323322,11310 -36265,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3cccc(C)c3)nc(C)c2c1,0,0.6904287,1149 -36279,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(O)C(F)(F)F,0,0.12897435,19168 -36297,O=C(Nc1cccc(Br)c1)c1ccc(CSc2ccccc2)cc1,0,0.61248493,1961 -36303,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(C)cc1,0,0.46729943,4037 -36325,CCOC(=O)Cc1csc(N/N=C/c2ccc(C(F)(F)F)cc2)n1,0,0.44834134,4442 -36356,CCCc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.30682787,8488 -36359,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CCCC2)cc1,0,0.567274,2510 -36385,COc1ccc(CNC2CCCc3ccccc32)cc1OC,0,0.4592947,4199 -36393,CCCNC(=S)N1CCN(CC)CC1,0,0.18058953,15293 -36408,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.37060314,6337 -36417,O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2,0,0.8033237,404 -36440,CCOc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccccc1,0,0.4483673,4441 -36454,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Br)cc1)=N2,0,0.63298285,1768 -36460,CC/C(=C/c1sc2ccccc2[n+]1CC)SC,0,0.3564429,6755 -36463,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1,1,0.9259435,38 -36472,CC1=NN(C(=O)COc2ccccc2)C(O)(c2ccccc2)C1,0,0.42013606,5066 -36473,O=C(CC(=O)N/N=C\c1cccc(Cl)c1Cl)NCc1ccccc1,0,0.25930303,10531 -36485,CCCCOc1ccc(-c2cnc3ccccc3n2)cc1,0,0.62054306,1882 -36489,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2cccc(C)c2)C1=O,0,0.570303,2474 -36500,COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.14386503,18055 -36515,CCCNNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.2997579,8764 -36521,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.2694411,10055 -36526,CCOC(=O)C1(C)C=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1,0,0.3032517,8635 -36542,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.09981596,21284 -36546,CCOc1ccc(NC(=O)C[n+]2ccccc2)cc1,0,0.21940592,12659 -36549,CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)c1cccs1,0,0.25747222,10620 -36565,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,0,0.872098,144 -36591,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1C#N,0,0.53193,2968 -36629,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Br)cc3)CC21,0,0.66760296,1378 -36632,COc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.15205234,17422 -36634,Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.35654202,6753 -36664,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OC(C)C,0,0.1800723,15321 -36678,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.85902727,183 -36683,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1,0,0.7658879,613 -36684,C(=N/Nc1nc2ccccc2s1)\c1ccc2c(c1)OCO2,0,0.7207532,915 -36707,O=[N+]([O-])c1ccc(O)c(N=Cc2sc3ccccc3c2O)c1,0,0.8611879,176 -36716,CC(=O)Nc1ccc(OC(=O)c2cc3cc(Br)ccc3oc2=O)cc1,0,0.58096766,2357 -36740,O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1,1,0.82948965,275 -36778,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1OC,0,0.1054998,20873 -36786,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCc1ccccc1,0,0.14031725,18316 -36792,Cc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2C)cc1,0,0.3386745,7320 -36812,Cc1cc(Br)ccc1NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.46068248,4166 -36815,N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1,0,0.6219728,1871 -36816,Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-],0,0.684153,1211 -36831,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.1286408,19190 -36835,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1,0,0.4891573,3661 -36849,O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1,0,0.29216716,9033 -36861,O=C(CSCc1ccc(F)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.099981844,21271 -36885,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(C)cc1[N+](=O)[O-],0,0.58009195,2362 -36889,COC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.2777656,9678 -36895,C=C(C)CNC(=S)NNC(=O)c1ccc(Br)cc1,0,0.1701942,16013 -36911,COc1ccc(Cl)cc1NC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.6412243,1659 -36917,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2870475,9259 -36925,N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1,0,0.4573195,4241 -36933,Cc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.22043657,12603 -36969,COc1ccccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,0,0.74655014,730 -36974,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.38890868,5845 -36998,COc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1,0,0.5001887,3423 -37028,CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc(C(=O)OC(C)C)c1C,0,0.45320582,4344 -37043,Cc1occc1C(=O)NNC(=O)Nc1ccc(F)cc1F,0,0.18794422,14806 -37064,O=C(O)/C=C/C(=O)NCc1ccccc1,0,0.07890568,22462 -37093,Cc1ccc(NC(=O)/C=C/C(=O)O)c([N+](=O)[O-])c1,0,0.19735986,14121 -37115,Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cncc(Br)c1,0,0.78838915,492 -37119,Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1,0,0.6809147,1240 -37142,CCOc1ccc(NC(=O)/C(=C\c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1,0,0.2519041,10889 -37164,CC(C)(C)NC(=S)NCCc1ccccc1,0,0.18223728,15177 -37169,CCOc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1,0,0.2960188,8899 -37218,COc1ccc(Cl)cc1NC(=S)NCCSc1ccc(C)cc1,1,0.5769097,2398 -37242,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.23599488,11700 -37266,CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O,0,0.37731972,6150 -37281,O=C(N/N=C\c1cccc([N+](=O)[O-])c1O)C1COc2ccccc2O1,0,0.559945,2602 -37283,O=C(N/N=C/c1ccco1)C1COc2ccccc2O1,0,0.17722963,15509 -37290,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccc(Cl)cc1,0,0.27812195,9655 -37297,COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15551591,17151 -37319,CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2,0,0.4804998,3803 -37332,COc1ccc(OCCOc2ccccc2[N+](=O)[O-])cc1,0,0.39845175,5579 -37343,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)cc1,0,0.38953564,5828 -37365,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1,0,0.22437218,12364 -37385,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.37631083,6167 -37395,S=C(Nc1ccc(Br)cc1)N1CCCC1,0,0.16974434,16058 -37421,Cc1cc(C)c(OCC(=O)OCCNC(=O)c2cccnc2)c(C)c1,0,0.20969889,13262 -37426,COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.40240455,5487 -37442,O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1,0,0.20039673,13904 -37463,COc1cc(C)ccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.5306377,2985 -37465,C/C=C/c1ccc(OCCCCOc2c(OC)cccc2OC)c(OC)c1,0,0.7380101,784 -37470,COc1ccc(CNC(=O)c2ccc(SC)cc2OC)cc1,0,0.25688732,10659 -37482,COP(=O)(OC)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.3127644,8251 -37497,O=C(NCCc1ccccc1)Nc1cccc(Cl)c1,0,0.20357478,13673 -37499,CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1C,0,0.78871953,486 -37517,CCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1,0,0.1053367,20885 -37518,COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1,0,0.45333505,4342 -37524,O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1,0,0.56147045,2583 -37553,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1,0,0.42926028,4851 -37555,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1cccc(Cl)c1,0,0.19612153,14225 -37576,Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1,0,0.15757822,16986 -37588,OCCNCc1ccc(-c2ccccc2)cc1,0,0.36979508,6367 -37621,COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1,0,0.74721014,727 -37623,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.16890313,16126 -37629,CCSc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.40577763,5406 -37633,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.5438145,2801 -37643,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.34437582,7141 -37647,COc1ccccc1C(CC(=O)Nc1ccccc1C)c1ccc(OC(C)C)cc1,0,0.6628767,1423 -37653,CC(C)C(=O)Nc1ccc2c3c(cccc13)CC2,0,0.30895996,8402 -37655,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)C(C)C,0,0.26423764,10305 -37683,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1,0,0.4480248,4451 -37708,CC(NCc1cccc(Cl)c1Cl)C(O)c1ccccc1,0,0.47546628,3888 -37757,CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccco2)cc1,0,0.18795183,14804 -37766,CCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.46202475,4134 -37801,O=C(C(Sc1ccccc1)c1ccccc1)N1CCOCC1,0,0.14900321,17672 -37813,COc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1,1,0.5431412,2809 -37824,CC1CC(C)CN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C1,1,0.6387277,1691 -37844,C=CCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.4594403,4197 -37858,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C(C)C)cc1,0,0.40101016,5522 -37862,Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1,1,0.6906547,1145 -37863,Nc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.1656232,16363 -37868,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)C1,0,0.31450516,8178 -37877,Cc1ccnc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.3333318,7511 -37883,Cc1ccc(NC(=O)CC2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1Cl,0,0.67552465,1288 -37896,O=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.40206566,5494 -37909,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc(C)n2)cc1,0,0.5218036,3109 -37912,COc1cc(NC(=S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl,0,0.6668066,1384 -37954,Cc1ccccc1NC(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1,0,0.40498146,5429 -37964,Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.10990118,20571 -37969,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.28871325,9182 -37970,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.6093221,2000 -37973,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.33774632,7349 -37978,O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1,0,0.5374502,2882 -38002,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-],0,0.41826442,5118 -38011,Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.5559987,2645 -38029,O=C(COc1ccccc1-c1ccccc1)c1ccccc1,0,0.55573565,2649 -38035,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1,0,0.43458065,4718 -38056,S=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,0,0.20485722,13583 -38058,CC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.69050276,1147 -38075,NC(CC(=O)O)c1ccc(Br)cc1,0,0.20757562,13395 -38078,O=C(Nc1ccc(F)cc1F)c1ccccc1-c1ccccc1,0,0.7267826,861 -38080,Cc1cc(NC(=O)CCc2ccccc2)c([N+](=O)[O-])cc1C,0,0.26696134,10164 -38087,COc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2)cc1,0,0.4972966,3492 -38131,COc1ccc(C(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1,1,0.82007927,313 -38135,CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1,0,0.36610922,6481 -38159,Cc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1,1,0.63133353,1781 -38167,O=C(N/N=C/c1cccs1)c1n[nH]c2c1CCC2,1,0.5280456,3023 -38169,CCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1,0,0.15900806,16876 -38181,COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1,0,0.6990558,1076 -38189,CC(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,0,0.35683146,6742 -38194,Cc1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c(C)c1,0,0.20446827,13613 -38207,COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C,0,0.34663296,7075 -38208,COc1ccc(C)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.4927569,3592 -38214,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl,0,0.4380485,4652 -38217,COc1cc(OC)c(C(=O)Nc2ccccc2-c2ccccc2)cc1OC,1,0.7252332,879 -38222,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1,0,0.8154698,338 -38228,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C,0,0.24751757,11100 -38244,CN1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.16382201,16515 -38252,S=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1,0,0.15789853,16954 -38257,C=CCNC(=S)NNC(=O)c1csc(C)c1C,0,0.22563851,12301 -38271,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1c(Cl)cccc1Cl,0,0.3510353,6930 -38283,Cc1ccc2c(c1)=C/C(=C\c1c(O)[nH]c(=O)[nH]c1=O)C(=O)N=2,0,0.72466594,884 -38284,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.10468089,20933 -38293,COC(=O)c1cc(NC(=O)Nc2ccccc2)ccc1Cl,0,0.2950106,8933 -38312,CCc1cccc(CC)c1NC(=O)c1ccccc1CCc1ccccc1,0,0.22941306,12074 -38324,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.22650458,12245 -38326,CNC(=S)NNC(=O)c1sccc1C,0,0.2858115,9310 -38330,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1,1,0.89425737,79 -38347,CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC)c3n2)c1[N+](=O)[O-],0,0.7389827,779 -38355,CC(=O)N/C(=N\OCc1ccccc1Cl)c1nonc1NC(C)=O,0,0.22714275,12196 -38358,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1Cl,0,0.7296854,840 -38395,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1,0,0.21202487,13134 -38405,COC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.12761903,19254 -38412,CCOC(=O)C(=O)NNc1cccc(C)c1C,1,0.34609112,7093 -38424,Cc1ccc2nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc(C)c2c1,0,0.42352226,4970 -38426,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(OCC)cc3)CCCC2=O)cc1,0,0.53729784,2885 -38435,CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nc(C)cc(C)n1,0,0.60260737,2071 -38491,COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc(OC)c1OC,0,0.72865075,851 -38493,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.17493469,15670 -38509,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)CC1,0,0.31663007,8089 -38516,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17557718,15626 -38530,COc1cc(/C=N/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O,0,0.32012364,7975 -38546,Cc1ccc(NC(=O)CCC(=O)NNC(=O)/C=C/C(=O)O)c(C)c1,0,0.13228554,18924 -38548,COc1ccc(CN2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)cc1OC,0,0.25230727,10870 -38552,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12,0,0.11878702,19916 -38556,CCc1cccc2c(N=O)c(O)[nH]c12,0,0.34288055,7202 -38557,COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(OC)c3)n2)cc1,1,0.7473326,725 -38571,Clc1ccc(Cl)c(OCCCCNCc2ccccc2)c1,0,0.55129504,2701 -38645,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(C)C)S(=O)(=O)c1ccccc1,0,0.33289722,7524 -38709,O=C(N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.19271846,14471 -38740,Cc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,0,0.80829865,377 -38748,COc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.4121432,5249 -38758,O=C(O)CCCCCNc1ccc2nsnc2c1[N+](=O)[O-],0,0.32284406,7874 -38763,CCN1CN(Cc2ccco2)CNC1=S,0,0.21464723,12971 -38777,COc1ccc(N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.10063921,21238 -38808,C/C(=N\NC(=O)CSc1nnc(C)s1)c1ccc(Cl)cc1,0,0.10773373,20729 -38817,O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1cccs1,0,0.17136599,15926 -38820,CN(C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1,0,0.43830404,4644 -38835,CCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,1,0.42842644,4872 -38880,CSc1nc(C)cc(SCC(=O)N/N=C/c2ccccc2)n1,0,0.43986687,4611 -38895,Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,1,0.8292875,276 -38897,COc1ccc(C(=O)NNC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC,0,0.1304783,19075 -38915,S=c1[nH]nc(-c2cccnc2)n1/N=C/C(Cl)=C\c1ccccc1,1,0.5516617,2695 -38941,COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC,0,0.5469976,2759 -38969,Cc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.14905974,17667 -38980,COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)ccc1O,0,0.7718518,571 -38982,Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-],0,0.63784647,1701 -38993,CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21,0,0.11840725,19950 -38997,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.5212242,3121 -38999,Cc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],0,0.25739476,10625 -39006,O=[N+]([O-])c1ccc(Cl)c(CN2CCC(O)CC2)c1,0,0.21665107,12849 -39008,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.20545311,13544 -39019,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(C)c4)ccc3c2=O)cc1,0,0.505076,3348 -39020,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.8164798,332 -39032,Cc1c(C(=O)N/N=C/c2ccc(O)cc2)sc(=S)n1C,0,0.5597796,2603 -39064,COc1ccc(Cl)cc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.2852489,9330 -39080,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.55724883,2624 -39174,CCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-],0,0.18085867,15273 -39181,Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1,0,0.5399526,2843 -39200,O=C(c1cc(Cl)ccc1[N+](=O)[O-])n1cnc2ccccc21,0,0.3428491,7204 -39220,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1,0,0.40104535,5519 -39244,COc1ccc(/C=N/NC(=O)CN2CCSCC2)c(OC)c1,0,0.21681473,12839 -39281,O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.39730263,5610 -39290,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccccc1O,0,0.40509,5425 -39294,Cc1ccc(OCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.22321373,12437 -39348,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])[nH]n1,0,0.13873829,18436 -39352,C=CCn1c(-c2cccnc2)n[nH]c1=S,0,0.08534675,22179 -39372,CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.13694349,18584 -39377,O=C(COc1ccccc1)NNC(=O)c1cc2ccccc2oc1=O,0,0.21257222,13099 -39386,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)s1,0,0.41070923,5283 -39392,COc1ccc(CCn2c(C(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.46775073,4024 -39395,OCCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.45973015,4184 -39413,Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1,0,0.16131046,16695 -39417,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.31660357,8090 -39443,Cc1ccc(S(=O)(=O)NNC(=O)C(O)(c2ccccc2C)c2ccccc2C)cc1,0,0.56166667,2579 -39446,CC(=O)Nc1cc(N=Cc2ccc(O)cc2O)c(Cl)cc1Cl,1,0.8160496,335 -39453,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1,0,0.45129412,4391 -39474,Nc1ccc(-c2cc(-c3ccc(N)cc3)nc(-c3ccccc3)n2)cc1,0,0.8823495,109 -39479,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.4936041,3573 -39489,CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O,0,0.45949376,4196 -39524,CCOC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)(OCC)C(F)(F)F,0,0.14363219,18068 -39525,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1C,0,0.32678542,7734 -39529,Cc1nc2c3ccccc3n(Cc3ccccc3F)c2s1,1,0.59863335,2134 -39535,O=c1c([N+](=O)[O-])c[nH]c2ccccc12,0,0.26839077,10099 -39546,CC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.17257409,15842 -39555,CCN1CCCC1CNC(=O)C(=O)Nc1cccc(OC)c1,0,0.15754266,16988 -39587,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1,1,0.8800038,115 -39609,CC(C)C(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O,0,0.20272626,13735 -39644,O=C(N/N=C/c1ccccc1)c1cc(=O)[nH]c2ccccc12,0,0.58884203,2257 -39647,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,0,0.5929638,2209 -39670,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.27934444,9602 -39671,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccc(O)cc1,0,0.486503,3708 -39672,CC(=O)Nc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.45427147,4319 -39700,Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccccc2)c1=O,0,0.42427528,4955 -39717,Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cn1,0,0.66042334,1444 -39732,Cc1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c(O)c1C,0,0.2781204,9656 -39741,COc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.23179889,11946 -39754,Nc1ccc2c(c1)Cc1ccccc1-2,0,0.5332156,2949 -39782,Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1,1,0.86941355,148 -39797,Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1C,0,0.7385527,781 -39809,COC(=O)C1=NN(c2cccc(C)c2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.21865222,12722 -39816,CCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.18504281,15010 -39817,COc1ccc(N2C(=O)C3[C@@H](C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(OC)OC)cc1,0,0.5925188,2212 -39830,CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC)cc2)sc2c1CCCCC2,0,0.645523,1615 -39832,O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1,0,0.6339642,1753 -39835,N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1,0,0.6702397,1351 -39887,COc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.64424515,1630 -39888,CC(C)(C)N=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.4097927,5300 -39909,Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2,0,0.57434565,2435 -39913,COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1,0,0.52955675,2999 -39919,CCN(CC)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.8167138,330 -39936,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1,0,0.7290751,845 -39971,CCCN1CN(Cc2ccccc2)CNC1=S,0,0.22617982,12269 -39974,CCCCN1CNC(=S)N(Cc2ccccc2)C1,0,0.22617982,12270 -39977,CCN1CNC(=S)N(c2ccccc2OC)C1,0,0.2334361,11840 -39989,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1,0,0.30767378,8454 -40005,O=C(N/N=C/c1ccc(O)cc1)c1cccc(C(F)(F)F)c1,0,0.6038054,2057 -40019,Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F,0,0.8100509,366 -40024,COc1ccccc1NC(=S)NCCN1CCOCC1,0,0.14014524,18327 -40035,Cc1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1,1,0.7029286,1051 -40048,Cc1ccc(O)c(C=Nc2ccc3[nH]ncc3c2)c1,0,0.61052316,1990 -40064,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.15321533,17327 -40067,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.31657073,8092 -40086,Cc1ccc(C)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1,0,0.27393112,9851 -40112,Cc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C,0,0.32751083,7704 -40117,Cn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.6553701,1504 -40121,C/C(=N\NC(=O)CCCCCNC(=O)c1ccccc1)c1ccccc1O,0,0.2362669,11683 -40122,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1,0,0.26257655,10374 -40144,N#C/C(=C\c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O)C(N)=O,0,0.6220647,1869 -40155,CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.43027443,4827 -40165,CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C2(O)C(F)(F)F,0,0.15317899,17333 -40167,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)[C@H]12,0,0.36132935,6603 -40182,Cn1c(N)c(C(=O)CCl)c(=O)n(Cc2ccccc2)c1=O,0,0.7329044,819 -40207,O=C(CCC(=O)Nc1ccccc1)N/N=C/C=C/c1ccccc1,0,0.3722762,6288 -40221,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)c(F)c1,0,0.12589537,19370 -40234,COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1,0,0.55887645,2613 -40245,O=C(N/N=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-],0,0.53515744,2919 -40261,COc1cc(/C=N/NC(=O)CNC(=O)c2cccs2)ccc1O,0,0.27748263,9694 -40263,O=C1/C(=C/c2ccccc2O)SC(=S)N1Cc1cccnc1,1,0.79093266,477 -40264,CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O,0,0.16192977,16647 -40270,COc1cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc(OC)c1OC,1,0.81387144,346 -40323,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccccc1,0,0.3367676,7383 -40328,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)c(O)c1,0,0.5474412,2752 -40350,CCOc1cccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1,0,0.30372772,8615 -40357,Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1,0,0.36541796,6497 -40369,CC(NC(=O)C(=O)NCCC1=CCCCC1)c1ccccc1,0,0.15923336,16854 -40398,Cc1ccc(C(=O)NCCCc2ccccc2)s1,0,0.27022928,10014 -40406,Cc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.45126963,4392 -40421,CN1CCN(NC(=O)COc2cccc(C(F)(F)F)c2)CC1,0,0.12920785,19151 -40424,S=C(Nc1ccccc1)c1nc2ccccc2s1,0,0.4631386,4116 -40433,O=C(NCc1ccco1)c1cc(-c2cccs2)nc2ccccc12,0,0.6314347,1779 -40441,O=[N+]([O-])c1cccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c1,0,0.18109323,15253 -40449,COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.7482183,716 -40457,O=C(CN1CCCCCC1)N/N=C/c1cccc(Cl)c1,0,0.19535705,14288 -40474,CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.22585303,12282 -40492,O=C(O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1,0,0.6540217,1510 -40507,O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1,0,0.166631,16283 -40514,CCC(C)n1c(/C=C/c2ccccc2)nc2ccccc21,0,0.8175136,325 -40522,COCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.2780335,9663 -40529,Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1C,0,0.6117671,1974 -40565,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)c(Cl)c2)cc1,0,0.65622646,1497 -40582,C=CCN(CC=C)CCOc1ccccc1F,0,0.25108084,10932 -40593,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.33390322,7493 -40616,O=C(Cc1ccc(F)cc1)Nc1ccccc1Sc1ccccc1,0,0.6255384,1837 -40619,CCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.14921828,17652 -40629,CC(C)COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.5195663,3143 -40635,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1,0,0.7525623,697 -40647,CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.28938785,9148 -40650,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.25202128,10880 -40659,CCC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1,0,0.17845528,15435 -40685,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.37006864,6352 -40687,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.16544227,16382 -40688,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.09533244,21567 -40709,CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2,0,0.7586754,660 -40714,Cc1c(C(=O)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-],0,0.7612797,640 -40731,CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1,0,0.6720027,1328 -40739,Cc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.51673746,3179 -40743,Cc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.41194928,5258 -40753,O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1,0,0.63499343,1742 -40760,O=S(=O)(/N=C(\c1ccc(Cl)cc1)N1CCOCC1)c1ccccc1,0,0.16650677,16294 -40789,COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC,0,0.42865533,4864 -40808,Cc1ccc(C(=O)CNc2ccc(C)c(Cl)c2)cc1,0,0.47189885,3947 -40815,CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccc(NC(C)=O)cc3)n2)cc1,0,0.8141281,345 -40829,CCOc1ccc(CSC(=N)N)cc1,0,0.35427788,6827 -40854,CCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.16180126,16659 -40871,COc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC,0,0.114056356,20290 -40896,Cc1cc(NC(=O)CCC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)no1,0,0.19618595,14221 -40903,COCC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.07294094,22744 -40915,CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1,0,0.651415,1548 -40919,COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1,0,0.52946323,3001 -40925,CCCCCCc1cc2cc(C(=O)Nc3ccccc3OC)c(=O)oc2cc1O,1,0.787164,500 -40926,COP(=O)(OC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.20030935,13915 -40933,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cccnc1,0,0.22914468,12086 -40937,O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12,0,0.4545987,4311 -40939,Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.19177282,14538 -40943,COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(C)cc2)c1OC,0,0.7845434,514 -40979,CCOCCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.42317823,4985 -41027,Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.23364978,11822 -41054,Cc1ccc(C(=O)NC(NCc2ccco2)C(Cl)(Cl)Cl)cc1,0,0.46151772,4145 -41092,O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1,0,0.5547526,2664 -41094,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)Cc1csc(N)n1,0,0.1451733,17961 -41095,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(C2CC2)cs1,0,0.7636724,629 -41098,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.11802084,19975 -41099,C/C=C/C=C/C(=O)Nc1nccs1,0,0.5270065,3038 -41103,Cc1ccccc1C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.113874994,20297 -41147,COc1ccc(OCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1,0,0.1003881,21253 -41152,C/C(=N\NC(=O)Cn1c(C)nc2ccccc21)c1cccs1,0,0.21661575,12851 -41164,Cc1c([N+](=O)[O-])cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.096853144,21480 -41167,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.41084096,5280 -41187,COC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1,0,0.26472777,10277 -41202,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.15389949,17278 -41205,Cc1nc([N+](=O)[O-])c(Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1Cc1ccccc1,1,0.6001483,2106 -41215,O=C(O)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.09714243,21454 -41257,C=CCN1C(=O)C(Cc2ccccc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.27769524,9681 -41292,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(O)c(OC)c2)CC1,0,0.4619596,4136 -41330,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1,0,0.19035569,14632 -41340,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.14564472,17931 -41361,COc1ccc(C(=O)NNc2ccccc2)cc1,0,0.2630264,10358 -41382,CC(C)COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.25353312,10818 -41397,Cc1cc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C,0,0.69506097,1102 -41408,N#CCCn1[nH]c(-c2ccccc2)cc1=O,0,0.22956206,12067 -41415,O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O,0,0.5758336,2415 -41436,Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.7406211,771 -41451,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1,0,0.29015058,9120 -41452,COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC(=O)c1ccncc1,0,0.2546572,10764 -41467,COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC,0,0.7620662,634 -41472,Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1,0,0.30648634,8504 -41485,O=C(O)CCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.20431456,13625 -41506,Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1,0,0.6633425,1415 -41507,Cc1ccc(C(=O)NNC(=O)CSc2nc(N)cc(N)n2)cc1,0,0.11353301,20320 -41511,CCCN(CCC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,0,0.35183764,6902 -41525,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.112484604,20396 -41552,N/C(CN1CCCC1=O)=N\OC(=O)c1ccc(Cl)c(Cl)c1,0,0.13591312,18654 -41556,CCc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1,0,0.65055966,1558 -41569,CC(C)OC(=O)c1ccc(S(N)(=O)=O)o1,0,0.19545266,14281 -41601,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccccc1,0,0.63648033,1718 -41625,Cc1ccc(C(O)(C(=O)NN(C(=O)c2ccccc2)c2ccccc2)c2ccc(C)cc2)cc1,0,0.68307567,1219 -41644,O=C(N/N=C/C=C/c1ccccc1)c1ccncc1,0,0.29750314,8842 -41647,NNC(=O)CN1C(c2ccc(Br)cc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.7328112,820 -41665,O=C(CCCCl)NC1=NN(c2ccccc2)C(=O)C1,0,0.40655476,5384 -41695,CN(C)CCC#CC(O)(c1ccccc1)c1ccccc1,0,0.35165545,6914 -41698,COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.75725585,668 -41720,CCOc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.23512992,11751 -41734,CCCNC(=S)N1CCN(C)CC1,0,0.1878956,14811 -41735,CCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.29943603,8777 -41739,CS/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.2948793,8938 -41740,COC(=O)c1ccc(NC(=S)NC2CCCCC2C)cc1,0,0.18370582,15075 -41741,Cc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.22814846,12140 -41761,C=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.3405802,7263 -41778,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O,0,0.5959444,2175 -41779,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1cccc(O)c1,0,0.0846449,22219 -41807,Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccccc2)n1,0,0.22394593,12389 -41820,CCCC(=O)NC(NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl,1,0.7206867,917 -41880,COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.16970955,16063 -41885,COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br,0,0.6716209,1332 -41912,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.0922901,21767 -41916,O=C(COc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.5213339,3119 -41930,CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.262531,10376 -41943,COc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccccc1,0,0.4036633,5461 -41948,O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.6012739,2088 -41959,O=C(Nc1cccc(Cl)c1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.57627267,2407 -41971,Cc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)c1ccccc1Cl,0,0.4076996,5355 -41976,O=C(Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.2498466,10989 -42032,Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1,0,0.5486277,2736 -42059,O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.10862735,20673 -42061,N/C(=N\OCC(=O)Nc1ccccc1)c1nonc1N,0,0.121583685,19697 -42062,CC(=O)c1cccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1,0,0.52976596,2994 -42086,COc1ccc2c(c1)nc(SCC(C)O)n2C,0,0.25113845,10928 -42092,Cc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C,0,0.5513936,2699 -42103,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.70210814,1056 -42121,Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)n[nH]1,0,0.2353341,11735 -42123,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccncc2)cc1,0,0.37062255,6335 -42127,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(C)cc2C)cc1,0,0.116476685,20110 -42129,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c2ncccc12,0,0.3779745,6129 -42132,N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1,0,0.6419152,1651 -42135,C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.26535633,10245 -42136,Cc1ccccc1C(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl,0,0.499437,3449 -42141,Cc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1,0,0.50016016,3425 -42194,COc1ccc(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.77976996,531 -42201,COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccccc1,0,0.29917517,8783 -42209,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n12,0,0.41833428,5116 -42225,COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1,1,0.56472856,2539 -42229,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,0,0.2311676,11989 -42249,O=C(COc1ccccc1)N1N=C(c2cccnc2)CC1(O)C(F)(F)F,0,0.20184056,13790 -42272,CC(C)n1nnc2c(=O)oc3ccccc3c21,0,0.21768296,12777 -42281,COc1cccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)c1,0,0.14734335,17805 -42292,CCN(CC)N=Nc1ccc(C(=O)[O-])cc1,0,0.20446579,13614 -42296,CCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-],0,0.49898973,3458 -42312,Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccccc1,0,0.523168,3091 -42335,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(OC)c3)CC2)cc1,0,0.18157184,15215 -42378,CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2,0,0.564599,2542 -42379,Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.7292593,844 -42388,COc1ccc(CCNC(N)=S)cc1OC,0,0.15570265,17141 -42392,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.35627386,6758 -42395,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.3676198,6430 -42412,O=[N+]([O-])c1cnc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.29459888,8945 -42455,CCOC(=O)c1ccc(CNCc2ccccc2)cc1,0,0.40254733,5484 -42477,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccc(Cl)cc1,0,0.1360038,18646 -42480,COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.16161498,16679 -42486,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccccc1,0,0.123103395,19596 -42517,CCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.26648346,10184 -42536,Cc1nc2ccccc2nc(C)c1=NOCc1ccccc1Cl,0,0.77246875,568 -42552,O=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1,0,0.33765453,7354 -42580,O=c1c2sccc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(F)cc1,0,0.39348266,5716 -42582,COc1ccc(N(C(=O)CCl)C(C)(C(=O)Nc2c(C)cccc2C)c2ccccn2)cc1,0,0.39307138,5730 -42599,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1Cl,0,0.23083323,12008 -42605,COC(=O)c1sccc1NC(=S)Nc1cc(C)cc(C)c1,0,0.32234648,7891 -42608,Cc1ccccc1N/C(SCc1cccc(Br)c1)=C(/C#N)C(N)=O,0,0.23333605,11845 -42612,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCl,0,0.82345325,298 -42615,COCCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.09582557,21539 -42630,CCCSc1cc(NCCOC(C)=O)c([N+](=O)[O-])c2nonc12,0,0.4660215,4062 -42643,CCC(C)NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.10186361,21142 -42652,CCN(CC)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)c(C)c1,0,0.58840895,2265 -42655,CCOc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1OCC,0,0.30432317,8590 -42675,CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-],0,0.20762816,13389 -42677,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1,0,0.77155256,575 -42694,CCc1ccccc1NC(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.43474427,4711 -42731,CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.38911542,5842 -42733,CCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.17349851,15776 -42747,CCCCn1c(SCC(=O)c2ccccc2)nc2ccsc2c1=O,0,0.28825897,9204 -42784,CC(C)c1onc(C(=O)N2CCCCC2C)c1[N+](=O)[O-],0,0.19031534,14637 -42787,CC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-],0,0.1279728,19237 -42806,CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.15986498,16803 -42810,CCCCCC(=O)N/N=C/c1ccco1,0,0.14494148,17974 -42822,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,0,0.76616514,610 -42823,COc1ccccc1CCNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.03779433,23428 -42835,O=C(NCCc1cccc(F)c1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.0694066,22868 -42845,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1Cl,0,0.2904452,9105 -42848,COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.09685212,21481 -42852,COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)CC1,0,0.2755311,9780 -42853,CC1CCCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)C1,0,0.07885314,22465 -42861,CCCCN(CC)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.28820258,9207 -42870,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1,0,0.3620593,6588 -42872,Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)cc([N+](=O)[O-])c2)cc1,0,0.35478738,6798 -42888,Cc1cc(C)n2nc(CC(=O)NCc3ccc(F)cc3)nc2n1,0,0.13500099,18737 -42890,CCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.08971291,21941 -42904,Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1,0,0.22576307,12291 -42912,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3ccccc23)cc1OCC,0,0.315809,8123 -42929,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.057518877,23205 -42940,COc1ccccc1/C=N/NC(=O)CCSc1ccccc1,0,0.325768,7776 -42956,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1,0,0.41192695,5260 -42977,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1,0,0.26665023,10175 -42984,COC(=O)c1cn(NC(=O)Cc2cccc(OC)c2)c(=O)c2ccccc12,0,0.14924522,17648 -43022,COc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1,1,0.7067685,1015 -43025,CC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1,0,0.9041672,66 -43028,COc1ccc2c(c1)CC/C(=C/c1ccco1)C2=O,0,0.65873533,1466 -43042,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)Cc2cccs2)cc1,0,0.20205583,13778 -43054,Cc1ccccc1NC(=S)N(C)Cc1cn(C)c2ccccc12,0,0.2575383,10615 -43093,CC(C)(C)NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.37121755,6311 -43110,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1,0,0.4964531,3516 -43145,CC(C)=CCCC1=CCC(/C=N/NC(N)=O)C(C)C1,0,0.46017897,4177 -43153,COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3)sc(=O)c2c1OC,0,0.7543529,680 -43158,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccccc1,0,0.24178801,11393 -43166,COc1cc(OC)cc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c1,0,0.58986294,2239 -43167,CCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1,0,0.2614353,10426 -43176,CCc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1,0,0.5811824,2353 -43202,CCCN1CN(CCc2ccccc2)CNC1=S,0,0.2124679,13112 -43210,COC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.51726514,3174 -43238,Cc1c(C(=O)N/N=C/c2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12,0,0.8147718,340 -43293,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c1,0,0.42977774,4839 -43306,CCCCCCNCC1OCc2ccccc2CO1,0,0.533747,2940 -43321,CC(C)/C=N\NC(=O)CCCCC(=O)N/N=C/C(C)C,0,0.36211637,6585 -43329,COc1ccccc1C(O)(C(=O)NNc1cccc(C)c1)c1ccccc1OC,0,0.7989387,437 -43340,O=C(N/N=C/c1cccs1)[C@H]1C[C@@H]1c1ccccc1,0,0.34622875,7084 -43342,C/C(=N\N=C\c1cccc(F)c1)c1nnn(-c2nonc2N)c1C,0,0.3680094,6419 -43392,C=CCC(NCc1ccccc1)c1ccccc1,0,0.35820967,6698 -43437,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F,0,0.30118197,8717 -43441,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1OC,0,0.6401303,1673 -43476,COc1ccc(CNC(=O)CCSCc2ccccc2Cl)c(OC)c1,0,0.19890036,14023 -43504,CCc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.50877804,3302 -43522,CCOC(=O)CC(NC(=O)C(CC)c1ccccc1)c1ccccc1Cl,0,0.26910567,10070 -43542,Cc1ccc(C)c(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)c1,0,0.6215073,1874 -43544,CCOC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccc(C)o1,0,0.3741242,6236 -43557,Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1,0,0.6569964,1486 -43567,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cnc[nH]1,0,0.08458968,22223 -43576,COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC,0,0.7225265,904 -43582,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c1,0,0.0983885,21384 -43586,Cc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.26415947,10308 -43598,COc1ccc(N=Nc2[nH]c3ccc(C)cc3c2O)cc1,0,0.6576982,1477 -43610,Cc1cccc(C)c1NC(=S)N(Cc1ccco1)C1CCN(C(C)C)CC1,0,0.22830324,12125 -43619,O=S(=O)(/N=C(/Nc1ccc(F)cc1F)c1ccccc1)c1ccccc1,0,0.39597934,5641 -43655,Cc1ccc(C)c(N2CCN(C(=O)CCCN3C(=S)NC(C)(C)CC3C)CC2)c1,0,0.25581768,10706 -43688,CCOC(=O)c1ccccc1NC(=S)N1CCC(C)CC1,0,0.17017482,16015 -43708,Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1C,1,0.81930137,315 -43709,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1Cl,0,0.21839523,12739 -43725,COc1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(C)=O)cc1,0,0.22819811,12135 -43768,Cc1ccc2[nH]c(C)c(CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1,0,0.25957227,10519 -43791,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1F,0,0.18032776,15306 -43800,Cc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1,0,0.15535656,17157 -43815,Cc1c(Cl)cccc1NC(=S)NCc1cccn1C,0,0.1619911,16642 -43816,O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.21929726,12663 -43839,Cc1cc(C)c(NC(=O)CO/N=C2\CCCc3nonc32)c(C)c1,0,0.3880868,5867 -43842,COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccc(F)cc2)c1C(=O)OC,0,0.16981573,16047 -43846,CCc1ccccc1NC(=O)Cn1cccc1C1=NC(c2ccccc2)CO1,0,0.34297577,7199 -43848,CCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C,0,0.6117964,1972 -43860,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2c(C)cccc2C)CC1,0,0.03708704,23430 -43903,Cc1cccc(C)c1NC1=C(Cl)C(=O)OC1OC(C)C,0,0.54882383,2734 -43913,Cc1ccc(C)c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.23682006,11647 -43932,COCCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1ccncc1,0,0.23800138,11579 -43933,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1,0,0.13879874,18432 -43976,O=C(NS(=O)(=O)Oc1ccc(Cl)cc1)OC[C@@H]1CCCN2CCCC[C@H]12,0,0.24384998,11290 -43987,CCc1ccccc1NC(=S)NCc1cccn1C,0,0.17671436,15548 -43999,COc1ccc(N2CCC(CNC(=S)Nc3cccc(C)c3)C2)cc1,0,0.43143913,4800 -44020,COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1,0,0.12705337,19295 -44027,Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C,0,0.2785849,9636 -44033,COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2cccs2)C1=O,0,0.6963219,1089 -44035,CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.29647908,8869 -44073,O=C(CN1CCSC1=NCc1ccccc1)c1ccccc1,0,0.3113467,8309 -44115,c1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.4282453,4876 -44121,COc1ccc(Cn2c(-c3ccccc3C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.45664474,4259 -44129,COc1ccc(/C=N/NC(=O)c2c(C)n(C)c3ccc(OC)cc23)c(OC)c1,0,0.72086805,914 -44132,CC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1,0,0.113706924,20307 -44146,CCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1,0,0.2973602,8849 -44167,Cn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,0,0.1885493,14765 -44174,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3ccc(C)c(C)c3)nc(C)c2c1,0,0.80186325,415 -44175,Cc1cccc2cc(COC(=O)c3cccs3)c(=O)[nH]c12,0,0.2517519,10895 -44177,C=CCn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)[nH]c1=O,0,0.31014124,8363 -44180,Cc1ccc(N2C(=O)C3C(C(=O)c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1,0,0.4791346,3828 -44190,C=CC(=O)NCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.36613575,6480 -44208,CCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl,0,0.45004368,4408 -44228,N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1cccnc1,0,0.20847154,13326 -44229,COCCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,0,0.61220896,1968 -44246,O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Br)cc1,0,0.11300417,20356 -44262,CC1CC(c2nc(-c3ccccc3)cs2)CCO1,0,0.19283597,14465 -44268,N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,0,0.793383,460 -44274,CCOc1ccc(-n2c(-c3ccc(OC)cc3)c[n+]3c2CCCCC3)cc1,0,0.5885984,2262 -44280,Cc1nc(Nc2nc(CSc3nc4ccccc4[nH]3)cc(=O)[nH]2)nc2ccccc12,1,0.67476636,1301 -44292,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])n1,0,0.3438225,7162 -44300,CCCCCCCCCCCCCCCC[n+]1ccc(/C=N/O)cc1,1,0.5914835,2227 -44308,CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.53890365,2859 -44311,CCN(CC)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.14578536,17918 -44330,N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N,0,0.86532503,164 -44355,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1,0,0.37627786,6170 -44363,CCOc1ccc(N=c2cc(-c3ccc(OC)cc3)oc3ccccc23)cc1,0,0.82123333,309 -44370,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1,0,0.28783315,9221 -44376,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NCc1ccco1,0,0.41826445,5117 -44421,CCOC(=O)/C(C#N)=C\c1c(OCC)n(CC)c2ccccc12,0,0.4406385,4588 -44457,CCNc1nc(NOC)nc(OCC#N)n1,0,0.29653004,8868 -44463,COc1ccc(/C=N\NC(=O)COc2ccccc2)c(C(=O)O)c1OC,0,0.22942656,12073 -44469,Nc1c(C(=O)O)sc2nc(-c3ccccc3)c3c(c12)CCCC3,0,0.71031016,985 -44477,C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2,0,0.3295687,7630 -44491,CC(C)=CC[N+]1(C)CCCCC1,0,0.31592605,8116 -44522,Cc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1,0,0.4813447,3789 -44533,O=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.096306704,21509 -44546,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1,0,0.15743206,16998 -44550,N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.37737483,6147 -44558,Cc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.5529145,2682 -44563,COc1ccc(-c2cc(-c3cccs3)nc3sc(C#N)c(N)c23)cc1,1,0.91171116,54 -44571,CC(C)Oc1ccc(CN=C(N)N=C(N)N)cc1Cl,0,0.3579033,6709 -44575,COc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.24978438,10994 -44586,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1,0,0.76378065,627 -44591,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.6939842,1112 -44594,CCOC(=O)c1c(/N=C/c2cccc(C)c2O)sc2c1CCN(C)C2,0,0.76026684,648 -44621,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n(-c2ccccc2)n1C,0,0.83280927,261 -44638,COC(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1,0,0.74994427,706 -44641,CC(C)OP(=O)(OC(C)C)C(O)c1ccccc1F,0,0.21011315,13241 -44642,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.31505156,8156 -44652,O=C(N/N=C/c1ccc(Br)cc1)C(c1ccncc1)N1CCOCC1,0,0.16757062,16215 -44656,CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.31539035,8142 -44659,O=[N+]([O-])c1ccc2nc(SCc3cn4cc(Cl)ccc4n3)[nH]c2c1,0,0.65787596,1474 -44665,CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S,0,0.7253731,878 -44677,COC(=O)C(O)(c1ccc(NC(=O)Oc2ccccc2)cc1)C(F)(F)F,0,0.21348576,13042 -44685,Cc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1,0,0.46407205,4095 -44691,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccc(F)cc1)C(F)(F)F,0,0.4266244,4908 -44702,CCOc1ccc(CNC(=S)NCc2ccc(OCC)cc2)cc1,0,0.54972947,2719 -44715,Cc1cc[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2cccs2)cc1C,0,0.8143342,342 -44717,O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2,0,0.43065247,4822 -44727,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(C)c(C)c2)C1=O,0,0.62432617,1848 -44736,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.49621484,3519 -44762,Cc1cc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C,0,0.7689315,587 -44773,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(F)cc1,0,0.2679828,10121 -44784,C/C(=N/NC(=O)CNC(=O)COc1ccccc1)c1ccco1,0,0.13842429,18465 -44807,CCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O,0,0.1638765,16510 -44817,CCOC(=O)C(C)(C)N(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.82501084,291 -44819,Cc1cccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.34486115,7123 -44820,CCCCN(C)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.051696368,23300 -44841,COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.38129082,6044 -44863,O=C1N(c2cccc(Cl)c2)C(c2ccccc2)N2CCCN12,0,0.25945437,10523 -44868,CN(C)[C@@H]1CCC[C@H]1OC(=O)C(c1ccccc1)c1ccccc1,0,0.23337463,11843 -44884,COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1,0,0.09974498,21288 -44916,Cc1cccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc12,1,0.85144407,201 -44929,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Br)s3)CC2)cc1,0,0.26959515,10046 -44934,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1,0,0.4641675,4094 -44938,CN(C)c1ccc(C(=O)/C=C/c2ccco2)cc1,0,0.70666414,1017 -44973,COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1OC,0,0.66641337,1385 -44974,COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1,0,0.64663684,1602 -44985,COC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.12580544,19378 -45030,COc1c(/C=N/NC(=O)c2ccccc2O)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.52139723,3118 -45065,CC(C)(C)/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.64953214,1573 -45112,O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.41276515,5238 -45142,COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.2001976,13927 -45143,CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.37532935,6201 -45150,NNC(=O)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1,1,0.85529095,194 -45179,CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.50738275,3318 -45198,COc1ccc(N=C(N)N=C(N)N)c(OC)c1,0,0.24050261,11462 -45285,CCOC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.15597403,17110 -45291,CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=O)N=C2S1,1,0.86634636,159 -45307,CN(C)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.29345116,8987 -45309,COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC,0,0.6554865,1503 -45321,C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1cccs1,0,0.43171537,4790 -45331,Cc1cccc(C2NC(c3cccc(C)c3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])c1,0,0.43465418,4714 -45340,COc1cc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)ccc1O,0,0.3168067,8082 -45342,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)c1,0,0.50102735,3411 -45359,Cc1ccc(/C=N/NC(=O)c2ccccn2)s1,0,0.27685705,9719 -45360,C=CCn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.444079,4526 -45379,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccc(F)c(F)c1,0,0.0983777,21385 -45391,Cc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1C,0,0.5641474,2550 -45413,C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1nccs1,0,0.7613027,639 -45420,CCOP(=O)(OCC)C(NC(=O)Nc1ccccc1)C(N)=O,0,0.12037478,19796 -45434,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O,1,0.6487353,1578 -45437,CC(=O)C1C(c2ccc(F)cc2)C2C(C)=NN=C2CC1(C)O,0,0.3079381,8446 -45439,Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1,0,0.07111513,22819 -45443,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/C=C/c1ccco1,0,0.3464901,7077 -45459,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.668228,1372 -45468,Cc1ccsc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.28923553,9154 -45488,COc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.22647774,12249 -45520,COc1cc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1OC,0,0.1864299,14918 -45521,CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.59708,2152 -45529,COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.88953173,92 -45533,C#CC[N+](C)(C)CCCCCCCCCCCC,1,0.62452763,1847 -45537,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccs1,0,0.1500114,17581 -45547,CCCCn1c(=O)nc2n(-c3ccccc3C)c3ccccc3cc-2c1=O,0,0.51487136,3217 -45553,COc1ccc(/C=N/NC(=O)C[n+]2ccccc2)c(OC)c1OC,0,0.34749135,7041 -45562,COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.32365075,7849 -45574,COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.11120781,20483 -45590,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1,0,0.5187993,3158 -45601,CCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.28712988,9254 -45617,COC(=O)C1=NN(c2ccccc2OC)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.21257786,13097 -45631,Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])s3)c2cc1C,0,0.78689903,503 -45637,CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.24742062,11109 -45682,CNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.87982213,116 -45692,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCC(C)C3)nc12,0,0.5891246,2252 -45741,COc1cc(C(O)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC,0,0.28946763,9143 -45763,CC(C)c1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.13700385,18579 -45764,CCC/C=N/NC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1C,1,0.5991987,2122 -45791,CC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O,0,0.6744484,1304 -45794,Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1Cl,0,0.52275836,3097 -45808,Cc1nc2c3cc(F)ccc3n(Cc3ccccc3F)c2s1,0,0.62566984,1835 -45847,COc1ccc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)cc1,0,0.60925543,2001 -45871,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1,0,0.1669278,16258 -45882,Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1,1,0.8185209,316 -45889,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccccc1Br,0,0.56700677,2514 -45897,CCN(NC(=O)C(O)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)c1ccccc1,0,0.5387779,2860 -45898,COC(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.32827798,7684 -45907,COc1cc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)ccc1O,0,0.6388161,1690 -45911,O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1,0,0.70635474,1022 -45912,CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.1947739,14332 -45916,CC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,1,0.56924725,2486 -45925,CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccc(OC)cc1,0,0.4074942,5359 -45947,COC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.13335836,18852 -45974,CCOc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1,0,0.7910213,475 -45992,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1,0,0.7913013,472 -45997,COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.17463242,15687 -46046,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.62266105,1863 -46048,CCOC(=O)c1ccc2c(c1)sc(=NC(=O)c1ccco1)n2CCOC,0,0.38886917,5846 -46065,Cc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.84809554,217 -46077,O=Cc1nc(-c2ccc(Cl)cc2)n2ccccc12,0,0.6634449,1413 -46080,CCc1ccc(OCCOCC(O)CNC(C)(C)C)cc1,0,0.26093796,10448 -46101,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1,0,0.4346725,4713 -46104,Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C,0,0.6606911,1442 -46116,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2256563,12298 -46117,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)C(c3ccccc3O)C2)c1,0,0.59513175,2188 -46121,COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)C)cc3s2)cc(OC)c1OC,0,0.65273523,1531 -46133,NC(=NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1,0,0.41892505,5095 -46161,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.3949316,5678 -46169,Cc1ccc(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1,0,0.19735986,14122 -46176,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.18622866,14926 -46188,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1,0,0.7318854,829 -46206,CCCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.18335326,15100 -46210,C/C=N/NC(=O)c1cc(Br)ccc1O,0,0.3663767,6472 -46242,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)c1,0,0.054190114,23264 -46263,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CSC)o3)cc2)CC1,0,0.10139203,21180 -46274,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccco1,0,0.19600508,14232 -46278,Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.64350224,1636 -46295,Cc1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1,0,0.22466686,12345 -46302,COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.12027972,19806 -46328,Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1,0,0.39111122,5779 -46342,CCOC(=O)Cn1c(=NC(=O)c2cccs2)sc2cc(C(=O)OC)ccc21,0,0.43298513,4758 -46355,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n(N)c1=O,0,0.16663235,16282 -46368,COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)c(OC)c1,0,0.10308869,21045 -46388,COc1ccc(C(=O)CSc2ccc(-c3ccc(C)cc3)nn2)cc1,0,0.45469353,4308 -46397,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1,0,0.40233317,5489 -46473,COc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1,0,0.35866416,6690 -46475,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.14323653,18105 -46491,O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1,0,0.2917285,9051 -46494,COc1ccc(N2CC(NC(=O)NCCC(C)C)CC2=O)cc1,0,0.094471335,21629 -46502,Cc1c(Nc2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C,0,0.38965452,5824 -46508,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1,0,0.43215248,4778 -46514,S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,1,0.73803306,783 -46528,CCNc1nc(NCC)n2c(SCC(=O)c3ccc(C(C)C)cc3)nnc2n1,0,0.3559958,6765 -46538,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1,0,0.30358726,8621 -46588,CCOC(=O)C(C)Sc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1,0,0.25475582,10758 -46592,COc1cccc(OC)c1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1,0,0.5825262,2339 -46620,COC(=O)C1=C(NC(=O)C(C)(C)C)CCS1,0,0.20997393,13248 -46647,Cc1cc(OCc2cn3cccnc3n2)ccc1Cl,0,0.1667111,16275 -46651,Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)c1,0,0.5744737,2431 -46658,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.53977925,2847 -46674,Cc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1,0,0.2576697,10607 -46688,COc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccccc3)n2)cc1,0,0.59173155,2223 -46704,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1,0,0.22361371,12411 -46725,Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1,0,0.86618686,161 -46729,CC(C)N1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.2232872,12429 -46769,Cc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1,0,0.4964148,3517 -46784,COc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)cc1,0,0.09703427,21464 -46790,Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)c(C)c1,0,0.4234973,4971 -46792,O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1,1,0.9502281,13 -46796,COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1,0,0.19672626,14174 -46803,Cc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1,0,0.45036706,4401 -46811,CCNC(=O)OCCC12CC3CC(CC(C3)C1)C2,0,0.27114728,9975 -46822,CCOc1ccc(NC(=O)/C=C/c2ccccc2)c([N+](=O)[O-])c1,0,0.62685174,1822 -46831,Cc1ccccc1N1CC(O)(c2ccccc2)[N+]2=C1SCC2,0,0.41186258,5262 -46834,O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2,0,0.2620774,10398 -46846,Cc1nc(C)c(CCNC(=O)c2cccc(Cl)c2)s1,0,0.18110271,15251 -46852,COCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(oc3ccccc32)c1=O,0,0.4085608,5335 -46868,CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.7882903,493 -46892,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(C)c(C)c1,0,0.6804323,1243 -46902,Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1,0,0.27728903,9702 -46914,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc(Cl)c1,0,0.7980282,441 -46918,CC(C)(C)C(=O)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.81415784,344 -46922,CCCNC(=O)OCC12CC3CC(CC(C3)C1)C2,0,0.29172257,9052 -46929,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.2632667,10346 -46933,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.20712958,13419 -46938,O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccc(F)cc1,1,0.78858805,489 -46950,CCOC(=O)C(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.7887177,487 -46951,COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc(OC)c1,0,0.35694608,6735 -46957,O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1,0,0.51304924,3241 -46973,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1,0,0.25015676,10978 -46978,Cc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1,0,0.3869874,5894 -46984,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19471249,14335 -46993,O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2,0,0.36148363,6597 -47002,Nn1c(SCC(=O)NCc2ccccc2)nncc1=O,0,0.09818275,21398 -47003,Cc1cccc(CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.16972968,16061 -47007,O=C(/C(C=Nc1ccc(F)cc1)=C(/O)c1ccco1)C(F)(F)F,0,0.3517898,6905 -47010,CCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2,0,0.38176057,6025 -47064,O=C(Nc1nnc(-c2ccccn2)o1)c1ccc(Br)cc1,0,0.22995463,12049 -47101,O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2,0,0.22643542,12253 -47113,Cc1ccc2cc(CCNC(=O)Cc3cccs3)c(=O)[nH]c2c1,0,0.22242057,12475 -47124,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1,0,0.41995937,5071 -47125,Fc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.20921442,13288 -47128,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1,0,0.17629161,15572 -47148,Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1,0,0.34748924,7042 -47184,O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCOCC1,0,0.36549154,6495 -47185,Cc1cccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12,0,0.60080636,2097 -47186,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc12,0,0.7481795,717 -47199,Cc1ccc(CNC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.19213328,14513 -47221,O=C(COc1ccc(Cl)cc1Br)NC(=O)NCc1ccccc1,0,0.29646075,8872 -47230,COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21,0,0.16975053,16056 -47231,CCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O,0,0.2519241,10887 -47242,CCN(C(=O)CSc1nnc(Nc2ccccc2C)s1)C1CCS(=O)(=O)C1,0,0.0928095,21731 -47286,O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1,0,0.3883219,5863 -47306,COc1cccc(/C=C/C(=O)NCCc2ccc3c(c2)OCCO3)c1,0,0.3315526,7573 -47307,CC(NC(=O)CSC(=S)N(C)C)C12CC3CC(CC(C3)C1)C2,0,0.3261477,7757 -47330,CC(NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.4091917,5316 -47338,COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.11174061,20444 -47349,COc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.19554903,14268 -47415,CCC(C)NC(=O)COC(=O)c1csc2c1CCCC2,0,0.06444039,23042 -47427,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C,0,0.17555304,15630 -47432,CC(C)CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.25711587,10645 -47437,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.14404014,18042 -47459,O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.13818423,18475 -47465,O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.0952884,21571 -47468,CCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.09240254,21760 -47481,CCC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.26539555,10244 -47494,Cc1cc(C)n2cc(CSCC(=O)O)nc2n1,0,0.09548316,21558 -47504,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.25111607,10931 -47505,COc1cc(NC(=O)CSc2nccc(C)n2)c(C)cc1[N+](=O)[O-],0,0.22797824,12150 -47512,CCC1CCCCN1C(=S)NC1CCCCC1,0,0.22743754,12178 -47513,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1,0,0.5157159,3198 -47533,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.4418998,4568 -47548,CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1,0,0.2239785,12385 -47564,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1,0,0.111310124,20475 -47578,CC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C,0,0.21877721,12713 -47614,CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C,0,0.6076887,2016 -47621,COc1ccc(C(C)(C)C)cc1NC(=O)CCCn1c(=O)oc2ccccc21,0,0.39286432,5738 -47651,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12,0,0.4778937,3851 -47668,CCc1cccc2c(C(=O)COC(=O)c3ccccc3)c[nH]c12,0,0.3335552,7502 -47672,CN(Cc1ccc(F)cc1)C(=O)COc1ccccc1-c1ccccc1,0,0.596343,2164 -47673,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(F)cc1)N(C)C,0,0.2592102,10534 -47676,CCc1cccc(CC)c1NC(=O)CO/N=C(\C)c1cccs1,0,0.19415942,14375 -47725,Cc1cccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c1,1,0.87899536,120 -47727,CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl,1,0.88496286,101 -47733,Cc1ccc(C(NC(=O)NCc2ccccc2)C(Cl)Cl)cc1F,0,0.3924285,5753 -47782,Cc1cccc(C)c1OCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.60282314,2066 -47806,CCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCC)c(C)c3)CCCCC2)cc1C,0,0.7434541,752 -47810,OCC1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)C1,0,0.15525235,17167 -47844,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1Cl,0,0.26091865,10449 -47846,CC(/C=N/N1CCN(c2ccccn2)CC1)=C\c1ccccc1,0,0.51303566,3242 -47883,O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1,0,0.44805261,4449 -47884,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.20167133,13802 -47894,Cc1c(Cl)cccc1NC(=O)CNc1ccccc1F,0,0.2854916,9321 -47931,COCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12,0,0.4310339,4812 -47935,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCc3ccccc31)C2=O,0,0.09262909,21741 -47939,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.20284273,13723 -47943,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)ccc1Cl,0,0.2107838,13198 -47946,Cc1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.208499,13325 -47964,CC(=O)Nc1ccccc1OCC(=O)NCCc1ccc(Cl)cc1Cl,0,0.1515359,17466 -47978,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1,0,0.44632837,4481 -47980,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12,0,0.6329693,1770 -48009,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)ccc1C,0,0.09969723,21294 -48016,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1,0,0.5263303,3044 -48017,Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.38692912,5898 -48019,CCN(CC)S(=O)(=O)c1cccc(C(=O)NN2Cc3ccccc3C2=N)c1,0,0.21032,13224 -48065,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.06078078,23140 -48073,Cc1ccc(NC(=O)C(OC(=O)c2ccc(O)cc2)c2ccccc2)cc1Cl,1,0.6616727,1433 -48077,CCOc1ccc2c(c1)sc(N)[n+]2Cc1cccc2cccnc12,0,0.86213267,175 -48082,S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.351451,6920 -48083,COC(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.33487365,7452 -48095,COc1ccc(OCC(O)CNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.3209722,7952 -48096,CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)c1C,0,0.5040544,3365 -48113,Cc1ccc(NC(=O)C(OC(=O)c2ccc(C=O)cc2)c2ccccc2)cc1Cl,0,0.712042,977 -48114,CC(C)c1ccc(NC(=O)COc2nncc3ccccc23)cc1,0,0.43638155,4682 -48149,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O,1,0.70829105,999 -48150,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1O,0,0.38326383,5980 -48154,Oc1cccc2c(NC(=S)Nc3ccc(OC(F)F)cc3)cccc12,0,0.70765144,1009 -48159,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1,0,0.6196499,1888 -48166,O=C(COC(=O)c1cccs1)NCCC1=CCCCC1,0,0.13121966,19016 -48170,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1C,0,0.484468,3735 -48215,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1,0,0.28987503,9128 -48228,Cc1ccc(C(=O)CN(Cc2ccccc2)C2=NCCS2)cc1,0,0.35133576,6923 -48252,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.19797489,14078 -48281,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.1085451,20682 -48298,CS(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.3415879,7233 -48303,COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)c1,0,0.4482457,4446 -48315,CN1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0,0.45863917,4218 -48323,CCC(C)NC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.30570295,8531 -48326,COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1,0,0.31807026,8042 -48332,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1Cl,0,0.16361263,16532 -48347,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)NCC(F)(F)F,1,0.35516685,6785 -48352,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.087684795,22053 -48369,CCC1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1,0,0.30964586,8379 -48409,COc1nc(C)c2cc(C)oc2n1,0,0.36602622,6482 -48424,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2)c1C#N,0,0.6815546,1231 -48433,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2,0,0.45639712,4269 -48437,CCn1cc(/C=C2/SC(=S)NC2=O)c(C)n1,0,0.57687235,2400 -48486,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCO)c([N+](=O)[O-])cc1OC,0,0.1440794,18038 -48488,CC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1,0,0.35883227,6685 -48492,COC(=O)NNS(=O)(=O)c1ccc(C)cc1,0,0.16187114,16652 -48500,Cc1[nH]c2ccccc2c1N=Nc1ccccc1C(=O)O,0,0.4374962,4659 -48515,CNC(=O)Oc1cccc(-c2cn3cc(OC(=O)NC)ccc3n2)c1,0,0.3701433,6347 -48575,COc1ccc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.49734566,3489 -48578,Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1,0,0.889112,93 -48583,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2Cl)oc1C,0,0.60783696,2014 -48630,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1C,0,0.16112351,16711 -48656,CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O,0,0.4952161,3539 -48664,CCc1ccc(NC2Nc3cc(C)nn3S2)cc1,0,0.2657658,10224 -48665,CCCc1nn(C)c(C(=O)Nc2cccc(C)c2)c1Cl,0,0.2973541,8850 -48673,Clc1ccc(CNCc2cccs2)cc1Cl,0,0.5232914,3087 -48681,CCn1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.38774678,5878 -48696,Nc1ncc(Br)cc1Br,0,0.36271888,6567 -48709,COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c1,0,0.42349374,4972 -48712,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3cccc(OC)c3)c(C#N)c(=O)n12,0,0.6252184,1839 -48721,CCOC(=O)NC(=O)/C(C=Nc1ccc(Cl)c(Cl)c1Cl)=C(\C)O,0,0.47655863,3869 -48743,Cc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2)c1C,0,0.58816797,2271 -48747,Cc1ccccc1OCC(=O)NNC(=O)C1CCCCC1C(=O)O,0,0.10667721,20795 -48760,COc1ccc(N/N=C(\C#N)C(N)=O)cc1,0,0.27262464,9906 -48771,CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.47819152,3845 -48777,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.2928451,9011 -48784,O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)Nc1ccccc1C(F)(F)F,0,0.30225244,8674 -48788,COC(=O)Cn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.18276805,15141 -48800,O=C(O)c1ccnc(SCC(=O)c2ccccc2)c1,0,0.15065587,17532 -48804,Oc1cccc(CN2CCCCC2)c1,0,0.25463924,10766 -48819,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3F)c2n1,0,0.23381092,11814 -48848,Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.3675259,6431 -48860,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1,0,0.10175134,21148 -48863,O=C(O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)cc1,0,0.14627247,17890 -48869,CC(C)(C)NC(=O)CSCc1c(Cl)cccc1Cl,0,0.22682114,12219 -48871,CCCn1cnc2sc(CC)cc2c1=O,0,0.27483565,9807 -48872,CCCCC(=O)Nc1nnnn1CCC,0,0.15205576,17421 -48882,CN1CCN(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1,0,0.13790908,18501 -48921,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2sc3c(c12)CCCC3,0,0.35643888,6756 -48942,CCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1,0,0.21647136,12859 -48966,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccc(OC(F)F)cc1,0,0.10517831,20899 -49003,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1,0,0.37567014,6189 -49007,CC1CCCC/C1=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.4053583,5417 -49019,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.08933414,21963 -49085,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.22224492,12486 -49158,C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1,0,0.3938772,5706 -49169,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1,0,0.53676903,2892 -49186,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccccc3Cl)o2)s1,0,0.51359284,3235 -49194,CCc1ccc2c(c1)c1nnc(NN)nc1n2CC,0,0.43648782,4680 -49223,Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc12,0,0.18341728,15097 -49251,N#Cc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0,0.7907451,479 -49312,COC(=O)Cn1c(=NC(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21,0,0.53475106,2928 -49317,CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-],0,0.19301221,14453 -49323,CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1,0,0.12250617,19627 -49351,CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.6903473,1150 -49385,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC,0,0.3502151,6964 -49395,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1,0,0.42827436,4875 -49398,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccccc3)o2)s1,0,0.46212766,4131 -49412,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.47024867,3978 -49437,Cc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl,0,0.14753705,17786 -49446,CCNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1,0,0.5157222,3196 -49450,C=CCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-],0,0.5769146,2397 -49464,O=C(CSCc1ccc(Cl)cc1Cl)Nc1c[nH]c(=O)[nH]c1=O,0,0.21134439,13167 -49469,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,0,0.7612348,641 -49503,Cc1nnc(NC(=O)CC(NC(=O)C(F)(F)F)c2ccccc2)s1,0,0.06132689,23126 -49519,Cc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br,0,0.4382712,4645 -49533,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1,0,0.121004485,19746 -49543,N=C1/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0,0.9369272,25 -49555,CC(C)Oc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1,0,0.4478318,4455 -49574,COc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1,0,0.28905055,9167 -49575,COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C,0,0.25450706,10771 -49619,OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1,0,0.7507794,702 -49631,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1,0,0.511303,3263 -49655,COCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.49672946,3512 -49662,O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1,0,0.5527709,2683 -49678,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)CCC2,0,0.22960564,12063 -49706,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)C1CCCCC1,0,0.104242235,20965 -49712,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0,0.6413765,1656 -49744,Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O,0,0.7717046,573 -49759,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1,0,0.3233411,7860 -49770,Cc1ccc2nc(NC(=O)CSc3nnc(C)c(=O)n3N)sc2c1,0,0.18228357,15172 -49791,Cc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C,0,0.18063296,15291 -49810,COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C)cc4)n3)nc2c1,0,0.84128404,237 -49811,CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccccc2Cl)N=C(N)c2ccccc21,0,0.5619421,2575 -49824,O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccccc1,0,0.35824698,6696 -49826,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)cc1C,0,0.682792,1221 -49837,COC(=O)c1ccc(-n2cc(-c3ccc(OC)cc3)[nH]c2=S)cc1,0,0.46934706,3997 -49846,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Br)cc1Br,0,0.3005235,8737 -49847,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2cc(OC)ccc2OC)c(=O)[nH]c1=O,0,0.6700045,1353 -49860,CCn1c(/C(C#N)=N/O)nc2ccccc21,0,0.41936418,5083 -49868,COc1nnc(-c2ccccc2)s1,0,0.25968128,10511 -49882,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1,0,0.36576614,6487 -49887,CCOc1cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)ccc1OC,0,0.3776387,6141 -49916,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1,0,0.6921421,1135 -49917,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCCOC(C)C)cc2)cc1,0,0.10215984,21116 -49921,COCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.49567994,3528 -49942,O=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.50421154,3364 -49957,NC(=O)N/N=C\c1cc(Br)ccc1O,0,0.2759677,9755 -49958,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.36882657,6395 -49994,CN(C)C(=O)Oc1ccc(OCc2n(C)c3ccccc3[n+]2C)cc1,0,0.30856988,8419 -49998,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CCCCl)cc1OC,0,0.42118803,5035 -50029,CC1CCCN(C(=S)SCC(=O)O)C1,0,0.11245991,20400 -50035,COc1ccc2cc(C(=O)Nc3ccc(O)cc3)sc(=O)c2c1OC,0,0.73432934,804 -50050,CNc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.5553848,2653 -50058,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,1,0.24051161,11461 -50063,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccs1,0,0.42111242,5037 -50080,S=C(NCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.22686875,12214 -50088,CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.62837255,1807 -50090,COc1ccc2c(c1)[nH]c1c(=O)n(N)cnc12,0,0.3058188,8528 -50093,O=C(CC1SC(=O)N(Cc2ccc(Cl)cc2)C1=O)Nc1nccs1,0,0.30730346,8469 -50112,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1O,0,0.2586278,10558 -50128,CCC(C)NC(=O)CCSc1ccc(C)cc1,0,0.1470934,17828 -50143,O=C1COc2ccc(C(=O)c3ccccc3C(=O)O)cc2N1,0,0.17297257,15814 -50149,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])c(C)c1,0,0.46262985,4123 -50150,O=C(Nc1ccccc1C(F)(F)F)c1cc2ncc(CCCl)cn2n1,0,0.500816,3415 -50159,Cc1ccnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,0,0.35132283,6925 -50193,COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(Br)o3)n2)cc1,0,0.30971625,8377 -50199,CCc1cccc2c(C(=O)CSc3nncn3-c3ccc(OC)cc3)c[nH]c12,0,0.50934106,3289 -50229,CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.43864736,4639 -50241,CN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,0,0.6512233,1549 -50244,Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,0,0.30718228,8475 -50303,O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(F)cc3)nc12,0,0.8867956,96 -50307,COc1n[nH]c(C(=O)Nc2cc(F)ccc2C)c1[N+](=O)[O-],0,0.3356232,7431 -50316,Cn1cccc1CC(=O)NNC(=S)Nc1ccccc1Cl,0,0.28353512,9418 -50318,COc1ccccc1-n1cnnc1SCC(=O)c1c[nH]c2ccccc12,0,0.38297054,5989 -50327,COc1ccc(CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1OC,0,0.37085596,6326 -50329,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.30218467,8676 -50334,COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1,0,0.5288417,3014 -50346,CN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1,0,0.46577087,4066 -50366,CN(CCC#N)C(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.28216988,9471 -50378,Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-],0,0.09184438,21801 -50410,O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21,0,0.06632565,22969 -50418,CCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1,0,0.21291153,13080 -50431,O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.14441405,18011 -50435,O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccc(C(=O)O)cc1,0,0.09428735,21641 -50446,COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(Cl)cc13)CC2,0,0.67917883,1252 -50464,Nc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3039012,8609 -50467,COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccccc1,0,0.5820854,2343 -50468,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.2415987,11399 -50480,CCCCN(C)CCC(=O)Nc1ccc(Cl)cc1,0,0.24970622,11001 -50521,Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.63606745,1728 -50532,CC(=Nc1ccccc1)C1=C(O)CCCC1=O,0,0.29046562,9104 -50563,Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.15992074,16796 -50567,Cc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(F)cc1,0,0.21657719,12854 -50590,NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.23616955,11689 -50597,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccncc1,0,0.24603654,11177 -50608,COC(C(=O)NC1CC1)c1ccccc1,0,0.16642304,16299 -50617,O=C(COc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.22777131,12161 -50636,CCNC(=S)Nc1cc(OCC)c(N2CCOCC2)cc1OCC,0,0.20564884,13527 -50643,COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.7142352,961 -50647,CCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,0,0.3231431,7867 -50648,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cn1,0,0.6290994,1801 -50651,CCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.22544625,12315 -50666,CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.2982837,8813 -50688,Cc1no[n+]([O-])c1COc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.336191,7412 -50706,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3F)cc2)cc1,0,0.84900284,210 -50707,COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.1271384,19289 -50709,CN(C)c1ccc(/C=N/NC(=O)C2COc3ccccc3O2)o1,0,0.4316394,4792 -50723,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.27790013,9672 -50730,CNC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.5352775,2916 -50731,CCc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)s1,0,0.48372343,3742 -50743,C=CCNc1nc(Cl)ncc1F,0,0.22751516,12173 -50756,CC(C)CCNC(=O)c1oc2ccccc2c1COc1ccccc1,0,0.35004047,6971 -50763,Cc1nnc(NC(=O)C2(C)CC2(Br)Br)s1,0,0.10297588,21058 -50771,CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.24463487,11247 -50781,CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.52807117,3021 -50786,CCN(CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC)Cc1ccccc1,0,0.21501541,12945 -50790,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1cccnc1,0,0.27399963,9847 -50812,CC(C)CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.12726946,19277 -50825,O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18926485,14707 -50852,Nn1c(SCCOc2ccccc2)nnc1-c1cccnc1,0,0.16558702,16365 -50868,O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F,0,0.230108,12043 -50873,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(Br)cc1)N(C)C,0,0.33177325,7564 -50886,NC(=O)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.08100961,22374 -50887,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.27956632,9592 -50897,COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1OC,0,0.74827474,715 -50918,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)cc1OC,0,0.09785025,21414 -50931,CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1,0,0.54520965,2780 -50936,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(Cl)c1,0,0.3258899,7766 -50954,CCOC(=O)c1nn(-c2ccccc2C)c2nc(Nc3ccccc3)cc(=O)n12,0,0.5368886,2891 -50977,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.06594405,22985 -50978,CCC(=O)c1ccc(OCc2ccccc2)c(OC)c1,0,0.48940223,3653 -50986,CC(C)(CO)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CNC(C)(C)CO)c1Cl,0,0.29216948,9032 -50987,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1,0,0.23153721,11962 -50992,Cc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C(=O)N(C)C,0,0.6825952,1223 -51000,Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1,0,0.3955095,5662 -51012,COc1cc(C=O)ccc1OCCCOc1ccccc1[N+](=O)[O-],0,0.5532533,2675 -51018,O=C(/C=C/c1ccccc1Cl)NCCc1ccc(F)cc1,0,0.2609886,10444 -51048,O=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1,0,0.16312066,16569 -51052,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Cl,0,0.2846134,9359 -51073,O=C(CSC1CCCCC1)Nc1ccccc1Br,0,0.21771474,12775 -51083,COc1cc(/C=C/C(=O)NCc2ccccn2)cc(OC)c1OC,0,0.1379584,18495 -51084,COc1cc(N=CC2=C(O)c3ccccc3C2=O)cc(OC)c1,0,0.80516946,395 -51095,CC/C(Cc1ccccc1)=N/NC(=O)c1cccc(Br)c1,0,0.39031848,5802 -51113,COc1cc([N+](=O)[O-])ccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.13134168,19007 -51122,O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1,0,0.094252534,21644 -51124,CCCCNC(=O)/C=C/c1cccs1,0,0.1980896,14072 -51127,COc1cccc(C(=O)NCCCN2CCN(CCCNC(=O)c3cccc(OC)c3)CC2)c1,0,0.20084631,13874 -51133,COC(=O)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.17044109,15990 -51138,CCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.20724136,13414 -51146,COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.5071765,3322 -51168,O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.31536353,8144 -51176,N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.18740201,14850 -51196,O=Cc1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.1911075,14572 -51212,COc1ccc(CCN2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1OC,0,0.20724308,13413 -51233,CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.17432319,15717 -51235,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccoc1C,0,0.3048009,8569 -51256,COc1ccc(C(=O)NNC2CC(=O)N(Cc3ccccc3)C2=O)cc1OC,0,0.072231926,22780 -51295,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.105964035,20845 -51301,O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1,0,0.6865572,1189 -51325,CCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.086911775,22095 -51330,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C,0,0.38336754,5978 -51333,O=S1(=O)CCC(NC(=S)Nc2ccc(Cl)cc2)C1,0,0.17731686,15502 -51340,N#CCCN(Cc1ccccc1)C(=S)Nc1ccccc1,0,0.18587677,14953 -51346,CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.49505916,3544 -51382,CCn1c(=N)n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.52949136,3000 -51390,CCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1,0,0.21027437,13228 -51394,COc1ccc([N+](=O)[O-])cc1-n1cccc1,0,0.32684696,7731 -51409,CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1,0,0.29116648,9073 -51413,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.16705862,16251 -51417,CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3[N+](=O)[O-])coc2c1,0,0.33238718,7545 -51428,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1,0,0.20968536,13264 -51456,COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.20246823,13756 -51465,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.07346187,22718 -51477,CCOc1ccccc1NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1,0,0.2868004,9277 -51487,Nc1ccc(/C=C/C(=O)c2ccco2)cc1,0,0.7816431,523 -51506,COc1nc(OC)nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1,1,0.38571137,5921 -51515,CC1CC(OC(=O)c2ccccc2)CC(C)N1C,0,0.24313906,11314 -51571,O=C(NCCSCc1ccccc1)c1ccc(F)cc1,0,0.20012684,13935 -51575,O=C(NCCSc1ccccc1)c1ccc(Br)cc1,0,0.24092977,11438 -51581,CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1,0,0.14003381,18339 -51612,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH]c1=S,0,0.85110015,203 -51613,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CCCC2=O,0,0.45256025,4359 -51618,Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1,1,0.727447,857 -51653,CCc1ccc(NCc2nc(-c3ccccc3)no2)cc1,0,0.32506454,7800 -51664,O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc(Cl)c1,0,0.072704636,22761 -51693,CCc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1,0,0.32158372,7925 -51695,OCC(Cc1ccccc1)NCc1ccccc1C(F)(F)F,0,0.39793098,5595 -51696,CC(C)/C=N/NC(=O)c1ccc(Cl)cc1,0,0.3472961,7049 -51702,COc1ccccc1C1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.33533067,7437 -51712,COc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CCC3)c1,0,0.54254663,2813 -51714,CCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.25342762,10824 -51723,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC,0,0.256632,10668 -51754,CC(C)CNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.16518813,16395 -51765,Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1,0,0.84062123,241 -51769,CCOCCCNCc1cc(Br)ccc1OCc1ccccc1,0,0.4273828,4894 -51801,Cc1ccccc1C(=O)NN1CCOCC1,0,0.15317924,17332 -51838,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1,0,0.16170488,16670 -51888,CN(C)C(=O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.19252433,14491 -51900,CCCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.28446135,9372 -51934,CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)c(Cl)c1,0,0.20078611,13877 -51951,CCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C,0,0.2669248,10166 -51958,Cc1cccc(NC(=O)Cc2noc3ccccc23)c1C,0,0.35903695,6677 -51961,CCNC(=S)NNC(=S)NCc1ccccc1,0,0.24620138,11167 -51976,CCC(C)NCCCCOc1ccc(Br)cc1,0,0.19652127,14193 -51999,COc1cccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c1,0,0.48227948,3773 -52000,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,0,0.16308744,16571 -52001,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1Cl,0,0.23298246,11877 -52021,COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O,0,0.49039754,3639 -52026,O=C(/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1,1,0.8926586,85 -52036,COc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1,0,0.6907899,1143 -52046,O=[N+]([O-])c1ccc(F)c(N=Cc2cccs2)c1,0,0.5382035,2867 -52074,CC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCN(C)CC1,0,0.42685834,4903 -52085,COc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1,0,0.5975791,2147 -52099,COc1ccc(/C=N/NC(=O)C(N)=O)c(OC)c1OC,0,0.35418913,6831 -52113,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCS(=O)(=O)C1,0,0.10116787,21203 -52115,CCOC(=O)NC(=O)CSc1nnc(SCCC(=O)O)s1,0,0.11396834,20293 -52122,COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1,0,0.8908726,88 -52123,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)s1,0,0.1974508,14114 -52128,COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC,0,0.19816501,14068 -52140,O=C(CCC(=O)Nc1ccccc1)NNC(=O)COc1ccccc1,0,0.1766205,15556 -52160,O=C(CSc1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.28658688,9283 -52183,N#Cc1ccccc1N=Cc1ccc(Br)cc1,0,0.56796426,2506 -52186,O=C(CNCCCO)Nc1cc(C(F)(F)F)cc(NC(=O)CNCCCO)c1Cl,0,0.22178416,12519 -52196,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1,0,0.22300872,12445 -52209,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1,0,0.20087467,13871 -52254,Fc1ccc(CNCc2ccc(Br)cc2)cc1,0,0.5510346,2705 -52269,Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1,0,0.7743025,559 -52323,CC(=O)OC1(c2ccccc2)CC(C(C)(C)C)CN(C(C)(C)C)C1,0,0.22132017,12549 -52357,COc1ccc(C2CC(=O)c3ccccc3O2)cc1,0,0.5369679,2888 -52361,COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2,0,0.6482048,1585 -52368,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,0,0.78059226,528 -52401,CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1,0,0.4545998,4310 -52407,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)OC)c2oc(=O)ccc12,0,0.4216069,5023 -52415,N#Cc1ccccc1NC(=O)COc1c(Br)cc(Br)c2cccnc12,1,0.7310279,833 -52416,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Br,0,0.2608861,10452 -52427,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.16597629,16330 -52428,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)/C=C/c1ccco1,0,0.37082162,6330 -52438,COc1ccc(/C=C(/C#N)C(=O)Nc2cccnc2)cc1OC,0,0.55263764,2685 -52448,COc1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.106032215,20842 -52449,Cc1ccc(C)c(SCC(=O)NC(=O)NCc2ccccc2)c1,0,0.2726458,9904 -52477,C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1,0,0.18211861,15188 -52478,C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1F,0,0.27523312,9787 -52482,CC(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.22121198,12561 -52484,CC(Oc1ccccc1F)C(=O)NN,0,0.2155194,12913 -52493,S=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1Cl,0,0.497083,3498 -52510,Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C,1,0.7072853,1012 -52545,Cc1ccccc1NC(=O)CCCSc1nc2ccccc2s1,0,0.37010348,6349 -52553,Cc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C,0,0.16481204,16429 -52557,COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1,1,0.63328165,1763 -52558,Cc1ccc(CNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.2495057,11011 -52568,CNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.12755336,19261 -52570,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.47354728,3919 -52590,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.090608954,21878 -52606,COCCNC(=S)N/N=C(\C)c1ccccc1OC,0,0.21429192,12998 -52638,C/C(=N\NC(=O)c1ccccc1)c1nc2ccccc2n1C,0,0.33437416,7475 -52672,O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21,0,0.7487107,713 -52681,CCCCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.20035742,13909 -52704,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2ccc(Cl)c(Cl)c2)c1,0,0.29294753,9006 -52730,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1,0,0.32035372,7968 -52738,CCOc1ccc(Nc2n[nH]c(=S)s2)cc1,0,0.2768516,9721 -52744,CC1Cc2ccccc2N1CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.2904028,9110 -52771,CCOc1ccc(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.4976656,3482 -52774,COc1ccc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.18416047,15053 -52787,CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.36859295,6403 -52788,CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1,0,0.5951671,2187 -52793,O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCCC1,0,0.031671673,23445 -52799,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)c(Cl)c1,0,0.31295174,8243 -52804,Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1,0,0.56908715,2488 -52816,CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,0,0.595626,2180 -52818,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O,1,0.92357963,41 -52833,C=CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1,0,0.681263,1234 -52835,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.08988484,21931 -52858,Cc1cc(Br)cc(Cl)c1OCC(=O)NC(=O)NCc1ccccc1,1,0.3119936,8284 -52861,CCc1cccc(C)c1NC(=O)Cn1c(NCCO)nc2ccccc21,0,0.37914908,6091 -52869,O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.28315303,9429 -52870,Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1,0,0.2593368,10529 -52879,Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1,0,0.7681945,596 -52890,O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c2ccccc2N1,0,0.5766484,2404 -52902,CCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1,0,0.39596534,5643 -52922,CCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1,0,0.39919433,5560 -52936,COc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.44908616,4426 -52958,O=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.11317541,20338 -52979,COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1,0,0.47590446,3879 -52981,CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21,0,0.3219672,7907 -52986,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.06755094,22929 -53002,CNC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.37395874,6238 -53036,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccccc3)cc2)cc1,0,0.13325955,18860 -53043,O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccccc1,0,0.33250204,7543 -53053,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.114152834,20279 -53059,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1,0,0.72947055,843 -53061,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(OC)cc1,0,0.60568696,2038 -53070,O=C(CSc1ncn[nH]1)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.72513145,880 -53087,CC(C)NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.43807894,4651 -53117,Cc1cccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1,0,0.9295251,31 -53128,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.32068595,7957 -53140,CCC(CC)NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.056617357,23228 -53150,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1,0,0.23484461,11768 -53187,Cc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)Cl)cc1F,0,0.21704413,12824 -53191,Cc1ccc(NC(=O)CN(C)C(=O)CCOc2cccc(C)c2)cc1,0,0.13924451,18400 -53201,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2F)cc1,0,0.15146549,17474 -53226,COC(=O)CNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1,0,0.42269573,4994 -53229,Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N,0,0.14971894,17610 -53257,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(OC(F)F)cc1,0,0.6940836,1110 -53263,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.45597675,4279 -53268,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.30598322,8523 -53285,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1,0,0.47084644,3968 -53288,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.28964052,9137 -53289,Cc1cccc(C)c1NC(=S)NC(C)CCc1ccccc1,0,0.25295386,10846 -53335,CCOc1ccccc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.17481974,15677 -53354,CN(C)c1ccc(/C=C2\CCCCC2=O)cc1,0,0.57234174,2453 -53394,CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C1,0,0.28343466,9421 -53404,Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1[N+](=O)[O-],0,0.20175222,13795 -53406,O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(Sc1nnc(-c2cccs2)o1)c1ccccc1,1,0.6586913,1467 -53446,CCCNC(=O)COc1ccccc1[N+](=O)[O-],0,0.12949114,19133 -53447,Cc1csc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.11380449,20303 -53464,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(C#N)cc1,0,0.123480655,19570 -53465,CCC1CCC2(CC1)NC(=O)N(CC(=O)c1c(C)[nH]c3ccccc13)C2=O,0,0.21705869,12821 -53482,N=c1sccn1Cc1ccc(Cl)cc1Cl,0,0.38125086,6046 -53491,N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1,0,0.33992842,7285 -53500,Nc1nnc(SCC(=O)OCc2ccc(F)cc2)s1,0,0.14579567,17917 -53503,Cc1nn(-c2ccccc2)c(N)c1Sc1ccccc1[N+](=O)[O-],0,0.6418396,1652 -53507,CCc1sc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1C,0,0.40852183,5337 -53514,C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C,0,0.16703062,16252 -53532,CC1(C)CC(=O)C(N=Nc2c(Cl)cc(Cl)cc2Cl)=C(O)C1,0,0.6122436,1967 -53533,CCOC(=O)N1CCC(=NNC(=O)COc2cccc(C)c2)CC1,0,0.12124691,19726 -53552,S=c1[nH]ccn1-c1cccc(Cl)c1,0,0.25932536,10530 -53559,Cc1nn(CC(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)c1[N+](=O)[O-],0,0.0644652,23041 -53586,O=C(/N=C1/c2ccccc2CN1c1ccccc1)Nc1ccccc1,0,0.57847106,2380 -53589,COc1cccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1,0,0.7143114,959 -53605,CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.42441696,4951 -53613,O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1,0,0.06798375,22909 -53615,CC(NC(=O)Nc1ccc(F)cc1)C(c1cccs1)N1CCCC1,0,0.12022164,19812 -53624,C/C(=N\NC(=O)c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1,0,0.31226858,8276 -53636,COc1ccccc1NC(=O)Cc1c(F)cccc1Cl,0,0.35968658,6659 -53653,Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1,0,0.42504963,4944 -53665,C=CCNC(=S)N/N=C(\C)c1cc(OC)c(OC)c(OC)c1,0,0.26234546,10384 -53675,Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])n1,0,0.28199065,9477 -53688,CC(=O)Nc1ccccc1OCC(=O)NC(C)c1ccc(F)cc1,0,0.14037704,18312 -53713,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)cc1,0,0.44213882,4564 -53714,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C,0,0.21471092,12966 -53807,O=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1,0,0.1872598,14858 -53817,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc([N+](=O)[O-])c1,0,0.55092674,2706 -53819,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c2ccc(C)nc21,0,0.5887983,2261 -53825,Cc1cc(C)cc(NC(=O)C(OC(=O)C2=COCCO2)c2ccccc2)c1,0,0.27919173,9608 -53840,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1,0,0.14714049,17826 -53887,O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1,0,0.71535933,953 -53903,NC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1,0,0.4291648,4852 -53914,CC(=O)Nc1ccc(OCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.15214619,17412 -53931,O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1[N+](=O)[O-],0,0.38867873,5851 -53977,CCC(C)NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.1798597,15342 -53982,CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.09948692,21306 -53987,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1,0,0.23555888,11720 -54013,Nc1n[nH]c(CCCO)n1,0,0.14873147,17696 -54019,CCCCNC(=O)CO/N=C(\C)c1cc2ccccc2o1,0,0.22727393,12189 -54022,COc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1,0,0.31389874,8202 -54026,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(N)=O,0,0.34211424,7223 -54037,CC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.17005846,16024 -54126,CCC(CC)NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.20625171,13476 -54140,Cc1ccc(C)c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.41808525,5122 -54203,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1,0,0.20731883,13409 -54219,CCc1cccc(C)c1NC(=O)CN(C)Cc1ccccc1F,0,0.23699515,11639 -54226,O=C(Nc1ccccc1F)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.77299803,563 -54253,Cc1cc(C)cc(-n2cc[nH]c2=S)c1,0,0.25646207,10680 -54257,CS(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.13051851,19070 -54261,CC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1,0,0.31186482,8289 -54270,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.16965882,16069 -54280,CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.09918819,21325 -54304,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.3568215,6743 -54305,CCOc1ncccc1C(=O)OCc1c(Cl)cccc1Cl,0,0.46096784,4156 -54307,COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1OC,0,0.6105859,1988 -54337,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O,0,0.39501238,5675 -54370,CCOc1ccc(CCNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1OCC,0,0.08687797,22098 -54372,NC(=O)C(=O)NN=C1CCC(c2ccccc2)CC1,0,0.1402889,18318 -54408,CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.25171426,10897 -54411,CCC(C(=O)OCC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.36985424,6363 -54421,COc1ccc(CNC(=O)COC(=O)CCOc2ccccc2)cc1,0,0.075832695,22610 -54433,COc1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1,0,0.3276683,7699 -54449,CCOc1ncccc1C(=O)OCc1ccc(Cl)cc1,0,0.3329272,7522 -54471,O=C(COC(=O)c1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O,0,0.0780427,22504 -54483,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.047542453,23357 -54488,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.1815158,15219 -54503,Cc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)[nH]c2c1,1,0.7706878,578 -54505,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,0,0.59882,2128 -54506,O=C1CCCC(O)=C1N=Nc1ccc2ncsc2c1,0,0.5699406,2478 -54512,O=C(NC1=NCCS1)c1sc2cc(Cl)cc(Cl)c2c1Cl,0,0.6710263,1342 -54526,Cc1ccc(NC(=O)C(NCC2CCCO2)c2ccccc2)cc1,0,0.24317123,11312 -54552,COC(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc([N+](=O)[O-])c1,0,0.17315935,15796 -54565,CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.3017116,8694 -54569,CCOc1ncccc1C(=O)OCc1ccccc1,0,0.22780086,12158 -54574,COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.66123885,1437 -54587,CCOC(=O)c1sc(NC(=O)COc2ncnc3ccccc23)c(C(=O)OCC)c1C,0,0.46070293,4165 -54591,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.4677831,4023 -54595,COc1ccc2nc(NC(=O)c3cccnc3SC)sc2c1,0,0.65003234,1565 -54609,COc1cc(NC(=O)CN(C)C2CCCCC2)c(C)cc1[N+](=O)[O-],0,0.13518882,18717 -54613,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)Nc2cccc(C)c2C)c1,0,0.33283043,7528 -54641,COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)CCC2,0,0.77655786,549 -54647,COc1ccc(OCCCC(=O)Nc2cccc(SC)c2)cc1,0,0.3041587,8598 -54658,CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1,0,0.3546565,6804 -54678,Nc1ccnn1Cc1cccs1,0,0.16836864,16162 -54693,CNC(=S)N/N=C(\C)c1ccc(C)c(C)c1,0,0.27572033,9773 -54717,CCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07580416,22614 -54722,CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.19177334,14537 -54726,Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl,0,0.5293014,3006 -54744,Cc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1,0,0.09006413,21918 -54755,COc1ccccc1C(=O)NCC(=O)OCc1csc(-c2ccccc2)n1,0,0.27222368,9922 -54757,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccccc1,0,0.31519195,8147 -54771,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.28009352,9562 -54784,Cc1csc(N(C(=O)Cc2ccccc2F)c2ccccc2)n1,0,0.40161538,5501 -54796,CC(OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.3156597,8130 -54804,COc1ccc(OC)c(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)c1,1,0.87370014,140 -54807,CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,0,0.16214193,16635 -54808,O=C(COC(=O)c1ccccn1)NCc1ccccc1Cl,0,0.09830782,21389 -54826,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1,0,0.7539586,682 -54839,O=C(NCc1ccccc1Cl)c1ccc2nc[nH]c2c1,0,0.25345257,10822 -54848,COc1cccc(CNC(=O)c2cccc(Br)c2)c1,0,0.18587385,14954 -54858,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.48014218,3812 -54866,CC(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1,0,0.31735486,8067 -54904,COc1cccc(CN(C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c1OC,0,0.17221355,15863 -54914,Cc1ccccc1-n1nnnc1SC(C)C(=O)NC1CCCc2ccccc21,0,0.22001304,12632 -54936,NC(=O)c1ccc(NC(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.11463979,20252 -54957,COc1ccc(OCC(O)CN2CCN(c3ncccn3)CC2)cc1,0,0.19207522,14519 -54968,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(S(=O)(=O)NC)c3)ccc21,0,0.6162144,1925 -54971,COc1ccc(Nc2nnc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)s2)cc1,0,0.72799546,855 -54978,CCC(CC)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.16354775,16535 -55018,CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1,0,0.17059094,15980 -55023,CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC(=O)N(C)C,1,0.88146627,111 -55025,O=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1,0,0.35100397,6932 -55042,CC1=C(C(=O)N2CCOCC2)C(c2cccc(C)c2)NC(=S)N1,0,0.1085721,20680 -55045,CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)NC2c2ccc(CC)cc2)sc(C)c1C,0,0.7753816,556 -55056,Cc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1,0,0.19909157,14002 -55060,Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.09224598,21771 -55106,COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC,0,0.4339452,4731 -55121,COc1ccc(OCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.12888104,19177 -55132,CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)nnc2-c2cccnc2)cc1,0,0.4252507,4935 -55165,Cn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.3299889,7617 -55166,O=c1[nH]c(/C(Cl)=C/c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc12,0,0.86330336,171 -55168,Cc1cc(C)cc(Cn2ncc(Cl)c(Cl)c2=O)c1,1,0.8967949,74 -55180,Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1cccc(F)c1,0,0.34494784,7118 -55201,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)o1,0,0.39437404,5691 -55251,CNC(=O)NC(=O)C(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.22886744,12103 -55261,CCCCOc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1OC,0,0.4843175,3736 -55281,N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1,0,0.18898709,14728 -55320,COc1ccc(Br)c(C(=O)NCCC(C)C)c1,0,0.18629421,14924 -55336,CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.25552565,10721 -55340,CCC(C)N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1,0,0.18658946,14906 -55372,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(F)cc1,0,0.06950035,22865 -55380,S=c1[nH]cc(-c2ccccc2)n1-c1ccccc1Cl,0,0.63759285,1706 -55399,CC(Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14815968,17742 -55412,Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N,0,0.90754044,60 -55420,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.121585,19696 -55430,O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.2845778,9363 -55436,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1,0,0.38045356,6062 -55462,CN(C)P(=O)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.4128991,5237 -55470,Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2)s1,0,0.07093403,22826 -55472,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1,0,0.23471594,11772 -55476,COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2,0,0.2576484,10610 -55486,N#CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.4949406,3545 -55491,O=c1[nH]c(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12,0,0.7488668,711 -55525,N#Cc1cccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,0,0.48061746,3802 -55538,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2n1,0,0.19099098,14583 -55542,COc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1,0,0.19497827,14320 -55580,Cc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1,0,0.10104844,21211 -55582,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.035416823,23436 -55594,CC(C)CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11315915,20340 -55604,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(F)c1,0,0.099010825,21337 -55606,CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.34360677,7171 -55698,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(N)=O,0,0.16715729,16241 -55702,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.0668368,22953 -55709,CCn1c(O)c(N=NC(=O)c2ccc(CSc3nncn3C)cc2)c2ccccc21,0,0.3817086,6027 -55744,Cc1cccc(N2Cc3ccccc3C2=NC(=O)c2ccc(Cl)nc2)c1,0,0.68845475,1169 -55750,Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(F)cc2)o1,0,0.78635067,507 -55754,CN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.31995463,7980 -55757,CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)cc1,0,0.8245648,293 -55759,CN(C)C(Cc1ccccc1)C(=O)c1ccccc1,0,0.34295633,7200 -55778,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.075651586,22618 -55829,CC(C)c1ccccc1NC(=S)NC(C)c1ccccc1,0,0.46113336,4154 -55838,CCCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.10783403,20720 -55863,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(OC)c2O)c1,0,0.6875649,1178 -55880,COc1ccc(Br)c(C(=O)Nc2cccc(Cl)c2Cl)c1,0,0.64360934,1633 -55881,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1c(F)cccc1F)n2C,0,0.07752761,22523 -55886,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.10741523,20747 -55907,COc1ccc(NC(=O)c2cccnc2Sc2ccccc2)c(OC)c1,0,0.5535902,2674 -55916,COc1ccc2c(CC(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])coc2c1,0,0.21086581,13193 -55935,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.20814328,13350 -55942,CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1C,0,0.6369638,1713 -55950,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1,0,0.36662233,6465 -55952,Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)c1,0,0.040525626,23414 -55978,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.047416635,23359 -55980,CC(=O)Nc1ccc(C(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,0,0.45035124,4402 -55993,COc1cccc(CC(=O)Nc2nc(-c3cccnc3)cs2)c1,0,0.25169492,10898 -55995,Cc1sc2nc(-c3cccnc3)nc(Cl)c2c1-c1ccccc1,1,0.8533389,197 -56002,Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C,0,0.70435673,1034 -56027,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.15269245,17374 -56035,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.70197594,1057 -56052,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc2ccccc12,0,0.2590062,10543 -56069,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.19742268,14117 -56081,CN(C)S(=O)(=O)c1cccc(N=C2NN=C(c3ccccc3)CS2)c1,0,0.45580232,4286 -56082,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cccc(O)c2O)c1,0,0.39761123,5602 -56114,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)C2=O)cc1,0,0.07894611,22459 -56135,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1,0,0.52163124,3113 -56154,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)nc1,0,0.5888586,2256 -56167,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C,0,0.0939286,21665 -56178,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.63839555,1696 -56179,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.17393045,15744 -56189,NS(=O)(=O)c1ccc(CCN=Cc2ccccc2O)cc1,0,0.39486417,5682 -56236,Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1,0,0.14065854,18294 -56260,N#Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1,0,0.029747114,23447 -56268,CCC(C)(C)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.16890292,16127 -56270,CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1O,1,0.53521186,2918 -56274,N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2)c1=O,0,0.65055925,1559 -56284,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.16495892,16415 -56287,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(Cl)cccc1Cl,0,0.27977794,9582 -56297,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.3300942,7614 -56312,CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)s1,0,0.7352073,800 -56326,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.53359675,2943 -56347,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)CC1,0,0.120914556,19755 -56351,CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.14930163,17643 -56414,CN(CCC#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.2419413,11380 -56439,COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c(OC)c1,0,0.3231051,7869 -56441,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1,0,0.8034224,402 -56444,CCCCC1CCC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.06139403,23122 -56491,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1,0,0.07193501,22792 -56503,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1,0,0.4701736,3980 -56508,CC(O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20491484,13581 -56511,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14851695,17715 -56515,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)c1,0,0.3049115,8564 -56530,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cn1,0,0.2845289,9366 -56531,Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13886511,18426 -56538,O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)CSC1=O,0,0.06831319,22899 -56542,CCNc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1[N+](=O)[O-],0,0.29063305,9095 -56553,COc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1,0,0.21104142,13177 -56577,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c(C)cc1[N+](=O)[O-],0,0.09112853,21839 -56625,CC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,0,0.70327747,1046 -56626,COC(=O)c1ccccc1NC(=O)/C=C/c1ccco1,0,0.479242,3826 -56642,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccccc1F,0,0.104615614,20939 -56646,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NCc2ccco2)CC1,0,0.15582879,17127 -56679,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1,1,0.8641205,168 -56681,CC(C)CCn1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.2858521,9308 -56684,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1,0,0.34262902,7210 -56725,CN(c1ccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.66446054,1402 -56727,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccco2)CC1,0,0.11775746,19992 -56737,COc1ccc(OC)c(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.08600454,22140 -56768,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(C(F)(F)F)c1,0,0.4403886,4599 -56785,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.107979484,20715 -56796,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F,0,0.09058453,21884 -56808,COc1ccc(-c2cc(=NC(CC(C)C)C(=O)O)c3cc(C)ccc3o2)cc1,0,0.65465796,1506 -56821,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1c(Cl)cccc1Cl,1,0.25732586,10630 -56823,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.23622572,11685 -56846,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.16792677,16188 -56860,O=C(c1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n(Cc2ccc(Cl)cc2)c1)c1cc(F)ccc1O,0,0.72439206,888 -56862,COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O,0,0.72135854,911 -56863,Cc1cc(Br)c(NC(=O)CCl)c(Br)c1,0,0.84962696,204 -56898,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3ccccc3n2)ccc1Cl,0,0.79243577,466 -56903,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1,1,0.8790675,119 -56915,CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.4553041,4298 -56924,Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccccc3)[nH]2)cc1,0,0.5759127,2414 -56930,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,0,0.36982387,6365 -56941,CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1,0,0.37865025,6107 -56951,Cn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc21,0,0.40159017,5504 -56982,CSCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.36281922,6564 -56991,CSc1cccc(NC(=O)CCC(=O)O)c1,0,0.12038546,19793 -57009,COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.77795243,543 -57014,Cc1cccc(C)c1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12,0,0.62060434,1881 -57068,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2,0,0.84838116,214 -57080,Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-],0,0.28879425,9177 -57103,CN(C)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc1,0,0.16438547,16468 -57108,COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1,0,0.2747218,9810 -57111,O=C(CCCO)N/N=C/c1ccccc1[N+](=O)[O-],0,0.22879304,12105 -57153,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1,0,0.65100306,1553 -57161,Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1C,0,0.17155975,15914 -57173,COc1cc(OC)c2c(OC)cccc2n1,0,0.30809686,8439 -57177,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(Br)o1,0,0.33931303,7303 -57182,CC(C)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.5980964,2143 -57187,Cc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1,0,0.29912594,8786 -57199,CC1CN(C(=O)c2c(Br)cnn2C)CC(C)O1,0,0.12979949,19116 -57202,CCCCC1CCC(C(=O)N2CCOCC2)CC1,0,0.13470732,18760 -57211,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1,0,0.5328545,2957 -57213,CCc1c(O)cc(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.70767176,1008 -57259,CCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.6150285,1937 -57260,COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC,0,0.058350492,23189 -57269,COc1ccc(-c2[nH]nc3c2C2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1OC,0,0.09443031,21630 -57283,Cc1scc(C(=O)NNC(=S)NCC(C)C)c1C,0,0.17202303,15884 -57295,Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1,1,0.8314133,267 -57308,CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1,0,0.5363784,2896 -57359,O=S(=O)(NCc1ccco1)c1ccc(Cl)nc1,0,0.23203574,11936 -57379,COc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O,0,0.34306124,7194 -57402,CCN(CC)CCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.12715116,19288 -57425,COc1ccccc1-n1c(CCn2nc(C)c(Br)c2C)n[nH]c1=S,0,0.28035536,9546 -57443,COc1cccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1,0,0.36304015,6559 -57448,Cc1ccccc1C(OCCN(C)C)C1CCCCC1,0,0.26023176,10485 -57472,CCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.21819305,12750 -57473,CCOC(=O)c1nn(C)c(C)c1Cl,0,0.20318598,13700 -57477,O=C(NNC(=S)NCc1ccccc1)c1ccccc1OC(F)F,0,0.2549697,10747 -57487,Cc1ccccc1-n1c(-c2csc(C)c2C)n[nH]c1=S,0,0.49378726,3568 -57511,O=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCC2,0,0.3769799,6154 -57579,Cc1ccc(C2SCC(C(=O)O)N2C(=O)c2ccc(F)cc2)cc1,0,0.21661276,12852 -57591,Cc1cc(C)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1,0,0.52473557,3070 -57621,O=C1C2CC=CCC2C(=O)N1Cc1ccccc1Cl,0,0.1831597,15112 -57624,COCCCNC(=O)NC(=O)c1ccccc1,0,0.084394604,22232 -57655,CCN(CCO)Cc1csc2ccccc12,0,0.31763214,8057 -57664,COC(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.2409187,11440 -57673,O=C(Nc1cc(F)cc(F)c1)c1sc(Cl)nc1-c1ccccc1,0,0.82979906,273 -57699,CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.181252,15239 -57740,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(Cl)c1)CCC3,0,0.43587524,4696 -57748,COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1Cl,0,0.45484233,4304 -57750,CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1,1,0.6146115,1939 -57753,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)C2)C1c1cccnc1,0,0.28696495,9265 -57765,O=S(=O)(NC1CCCCC1)c1ccc(Cl)nc1,0,0.30017436,8751 -57775,Cc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1,0,0.208011,13360 -57782,CC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1,0,0.2632708,10345 -57813,CC(O)CNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24606119,11176 -57819,COc1ccc(-c2nc(C)sc2C)cc1,0,0.2981018,8817 -57838,O=C(NNc1cccc(Cl)n1)c1cccnc1Cl,0,0.27633095,9742 -57864,O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1c[nH]c2ccccc12,0,0.40450093,5441 -57917,CNCC(C)COc1ccccc1OCc1ccccc1,0,0.2746043,9816 -57941,CC(=O)NC(NC(C)=O)c1cccc(OCc2ccccc2)c1,0,0.21919842,12674 -57943,CC1=NN(c2ccccc2)C(=O)C1(C)[N+](=O)[O-],0,0.24557114,11198 -57949,CN1CC2([N+](=O)[O-])CC=C(OCCO)C([N+](=O)[O-])(C1)C2,0,0.15082073,17521 -57954,NNC(=O)c1cc(Br)cs1,0,0.37306383,6262 -57970,CSc1ccccc1OC1CCN(Cc2ccccc2)CC1,0,0.3298726,7621 -57972,C=CCSc1nccc(=O)[nH]1,0,0.21081972,13196 -57981,Cc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.53695697,2889 -58020,CC(C)(C)C(=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1,0,0.39010438,5810 -58023,CC(C)C(=O)NNc1ccccc1,0,0.24614461,11169 -58049,CCCC/C(=N\NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.29298154,9001 -58066,Cc1nnn(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)n1,0,0.09711761,21455 -58075,CC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.40052322,5536 -58088,CC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,0,0.33159196,7572 -58096,Cc1csc(-c2cccnc2)n1,0,0.22179446,12516 -58100,O=C(NCCCN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.4464884,4478 -58113,CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.327957,7691 -58128,CN(C)Cc1ccccc1Sc1ccc(Br)cc1,0,0.623518,1854 -58156,CC(C)(C)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.34350243,7176 -58179,CC(C)N(C)CCOC(=O)c1ccccc1Br,0,0.2936531,8980 -58208,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.6344027,1747 -58216,CN=C(c1ccccc1)c1c(C)cccc1C,0,0.3876114,5880 -58222,Cc1cnc(NC(=O)C2(C)CC2(Br)Br)s1,0,0.2670786,10159 -58224,O=[N+]([O-])c1cccnc1-n1cnc2ccccc21,0,0.32137793,7939 -58234,N#CC(c1ccccc1)C1CCN(Cc2ccccc2)CC1,0,0.48261625,3762 -58259,COc1ccccc1CNc1nc(SC)ncc1CO,0,0.34685585,7068 -58270,O=C(NNc1cccc(Cl)c1)c1cccnc1Cl,0,0.33384538,7496 -58285,CCN=C1S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC,0,0.55977696,2604 -58307,CCN(C(=O)c1ccnn1C)c1ccccc1,0,0.14802793,17754 -58338,CC(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.37589318,6182 -58346,COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(OC)c1,0,0.91244346,53 -58376,CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.3879978,5870 -58383,CC(C)Oc1ccccc1/C=N/NC(=O)c1ccc(F)cc1,0,0.5853866,2309 -58392,CCc1ccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1,0,0.28255495,9457 -58432,CCC1CCC/C1=N\NC(=O)CCC(=O)Nc1ccccc1Cl,0,0.15591833,17116 -58446,COc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1,0,0.44568437,4495 -58447,COc1ccccc1/C=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1,0,0.57385164,2443 -58478,CC(=O)Nc1ccc(OC(=O)COc2ccc(Br)cc2)cc1,0,0.23983698,11492 -58513,Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1,0,0.34121653,7242 -58517,c1ccc(CN2C3=NCCN3c3ccccc32)cc1,0,0.30589855,8526 -58535,CC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1,0,0.3817898,6023 -58576,CC(C)(C)C1=C(C#N)C(c2ccncc2)C(C#N)=C(N)O1,0,0.60329956,2061 -58587,COc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.23281923,11886 -58609,O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1,0,0.36599907,6483 -58612,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CCCCC1,0,0.2629038,10365 -58620,CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0,0.2181384,12753 -58637,O=[N+]([O-])c1cnc2ccccc2c1,0,0.28181574,9480 -58638,COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)c(OC)c1OC,0,0.6514513,1547 -58645,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,0,0.71250147,972 -58660,COC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1,0,0.26908362,10071 -58672,COc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1,0,0.35880512,6687 -58679,CC(C)(Nc1ccccc1)C(=O)c1ccccc1,0,0.39471158,5686 -58737,COc1ccc(N2C(=O)/C(=C/c3cccs3)NC2=S)cc1,0,0.735448,799 -58748,CCOC(=O)NC(=S)c1ccc[nH]1,0,0.20825371,13340 -58755,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1OC,0,0.07305579,22737 -58756,O=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.23202573,11937 -58766,CSc1nc2ccc(Br)cn2c(=O)c1C#N,0,0.46697587,4044 -58783,Cc1ccc(N=Nc2c(N)nn3c(C)cc(C)nc23)cc1,0,0.4928667,3588 -58792,NC(=S)N/N=C\c1ccccc1OCc1ccccc1,0,0.37757704,6143 -58811,C=CCNCCOc1c(C)cc(C)cc1Cl,0,0.4770962,3861 -58815,Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1,0,0.22937487,12077 -58831,Cc1cccc(C)c1NC(=O)CC(NCCc1ccccc1)C(=O)O,0,0.14697322,17837 -58844,Cc1cc(C)cc(C(=O)N2CCN=C2c2ccccc2)c1,0,0.390116,5808 -58858,COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1,0,0.5781737,2383 -58876,Cn1c(=O)[nH]c(NC2CCCCC2)c([N+](=O)[O-])c1=O,0,0.21034299,13220 -58881,Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1Cl,1,0.3588642,6683 -58915,Cc1nc2c(=O)[nH]c(=S)n(C)c2nc1C,0,0.28173974,9482 -58942,COc1cccc(-n2cnc(=O)c3cccnc32)c1,0,0.27046442,10004 -58948,Cc1ccc(C(=O)/C=C\Nc2ccc(C)c(C)c2)cc1,0,0.79648256,448 -58958,CCOc1ccccc1-c1cc(-c2n[nH]c(=S)n2CC)c2ccccc2n1,0,0.7099611,988 -58969,CCN(CC)Cc1ccccc1Sc1ccccc1,0,0.48456025,3731 -58973,Cc1nc(-c2ccc(Br)cc2)ccc1C(=O)O,0,0.17811152,15454 -58981,Cn1ncc(Br)c1C(=O)N1CCc2ccccc21,0,0.19444712,14353 -59079,CCOC(=O)/C(C)=C1\NC(C)(C)Cc2ccccc21,0,0.23152749,11964 -59085,COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.33264667,7534 -59093,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.11185777,20435 -59121,CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)C(O)(C(F)(F)F)C1,0,0.47190723,3946 -59132,Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1,0,0.46783933,4020 -59134,CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)c1,0,0.42203078,5007 -59143,O=P(O)(O)Cc1c(Cl)cccc1Cl,0,0.26885432,10082 -59147,CCCNC1=CC(=O)CC(C)(C)C1,0,0.14070266,18290 -59153,COc1cc(NC(=S)NNC(=O)CC(C)C)c(OC)cc1Cl,0,0.32302076,7873 -59157,O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Br)c1,0,0.15733431,17004 -59166,Cc1ccccc1CNC(=O)/C=C\C(=O)O,0,0.0724713,22770 -59177,O=C1OC(c2ccccc2)c2ccccc21,0,0.42332762,4979 -59201,COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)c1,0,0.52005565,3138 -59209,COc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1,0,0.17027207,16004 -59219,Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)c1,0,0.4331347,4754 -59220,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,0,0.47947028,3823 -59235,CC1(C(=O)N2CCOCC2)CC1(Br)Br,0,0.11619172,20131 -59246,COc1ccc(/C(C)=N/NC(=O)C2C3CCCCC32)c(OC)c1,0,0.22081034,12582 -59276,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1,0,0.27833194,9648 -59278,Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1,0,0.29419002,8961 -59287,Cc1ccsc1C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.37899345,6096 -59290,CC1CC(Nc2ccccc2)=NC1(C)C,0,0.23419717,11797 -59296,Cc1c(NC(=O)c2cccnc2C(=O)O)cccc1C(=O)O,0,0.100709185,21234 -59313,CCC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.19791289,14084 -59321,CN(C)Cc1ccccc1Sc1ccc(O)cc1O,0,0.527149,3036 -59344,O=c1cc(-c2ccc(F)cc2)[nH][nH]1,0,0.2696096,10045 -59358,CC(C)(C)/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.09751926,21428 -59390,CCc1ccccc1NC(=O)COc1cccc2ccc(C)nc12,0,0.5205573,3129 -59418,CC1c2c([nH]c3ccccc23)CCC1C(=O)O,0,0.28678885,9278 -59434,CC(=O)Nc1nc2nc(C)cnc2c(=O)[nH]1,0,0.2168328,12838 -59441,COc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.1256488,19397 -59446,COc1ccccc1NC(=S)NC(=O)C1CC1,0,0.155624,17144 -59462,CC(=O)Nc1ccc(/C(C)=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1,0,0.2047295,13594 -59466,C=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1,0,0.31279674,8248 -59497,CC(=O)Nc1cccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)c1,0,0.33770442,7352 -59531,O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccc(F)cc1,0,0.3880025,5869 -59539,CC(=O)Nc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.39807084,5592 -59543,O=C1C2C(C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)C1C=CC2C12CC2,1,0.8574482,187 -59545,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.10398759,20981 -59578,COc1cccc(C=Nc2ccccc2C(=O)Nc2ccccc2)c1O,0,0.82589376,284 -59585,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.077171504,22539 -59611,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1,0,0.095617466,21551 -59623,COc1ccc(N(C(C)=O)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.26115072,10436 -59628,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.13891067,18421 -59633,Cc1cccc2c(CC(=O)O)noc12,0,0.13494399,18741 -59637,CSc1nc(N)c2c(C)c(C)sc2n1,0,0.509266,3290 -59652,CCCCC(CC)CNC(=O)C1CC=CCC1C(=O)O,0,0.09102318,21847 -59667,CCOc1ccc(OCC)c(S(=O)(=O)NNC(=O)c2c(C)nc3ccccn23)c1,0,0.24448729,11255 -59674,CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.09857249,21370 -59683,Cc1ccsc1/C=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.33625948,7409 -59685,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.41822186,5120 -59697,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(N)cc2)C1,0,0.088025175,22033 -59704,CCOc1ccc(C(C)NC(=O)Cc2ccccc2)cc1OCC,0,0.29153118,9063 -59713,C=CCNC(=O)Nc1ccc(Cl)cn1,0,0.19654603,14190 -59720,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C,0,0.10118243,21202 -59722,CCCNc1ccc(S(=O)(=O)N(CC)CC)cn1,0,0.20796758,13364 -59730,Cc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1,0,0.44069707,4585 -59735,Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1Br,0,0.2646553,10281 -59741,CC1CCCCC1NC(=O)C1CC=CCC1C(=O)O,0,0.13729633,18555 -59762,Cc1cccc(C(=O)NNC(=O)c2cccc(C)c2)c1,0,0.16834232,16163 -59781,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br,0,0.18490529,15017 -59790,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1,0,0.110487424,20529 -59839,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccc(F)cc1,0,0.20255719,13748 -59840,COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.6010675,2093 -59852,Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)cc1,0,0.6810056,1237 -59884,CCOc1ccc(OCCN2CCCCC2)cc1,0,0.2669363,10165 -59888,C=CCc1cc(Cl)ccc1OCCNCCCOC,0,0.12946095,19137 -59895,Cc1nc2scc(-c3cccs3)c2c(=O)n1N,0,0.5036507,3369 -59899,COCCNCCCOc1ccc(Br)cc1Cl,0,0.2910835,9081 -59926,COc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.1385363,18455 -59929,Cc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.6456422,1614 -59931,COCCCNCCOCCOc1ccccc1-c1ccccc1,0,0.37795696,6130 -59937,O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1F,0,0.46708393,4040 -59974,COCCCNCCCCOc1ccc(C)cc1[N+](=O)[O-],0,0.3686109,6401 -59975,Cc1cccc(NC(=S)NCCC(C)C)c1,0,0.2498353,10990 -59979,CC(C)NCCOCCOc1ccc(Cl)cc1Br,0,0.42327645,4981 -59982,Cc1cc(Br)ccc1OCCCCN1CCC(C)CC1,1,0.43999866,4606 -60038,CCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.34287214,7203 -60052,C=CCNCCCOc1ccc(Cl)cc1Br,0,0.40362155,5462 -60070,COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCc1ccccc1,0,0.48886907,3663 -60110,CCOCCCNC(=S)NCCc1ccccc1,0,0.24384989,11291 -60112,CNC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.36399612,6539 -60130,CCOc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1,0,0.6672387,1381 -60141,CCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)cc2)cs1,0,0.37987962,6076 -60149,CSc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.18102428,15258 -60159,O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccco1,0,0.30430037,8591 -60166,COc1ccc(CNC(=O)CSCc2cccc(Cl)c2)cc1,0,0.27680424,9723 -60168,S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl,0,0.4337374,4737 -60192,COC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.21286215,13084 -60194,Cc1cccc(C(C)(C)C)c1OCCOCCN1CCCC1,0,0.40223393,5491 -60196,Nc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Cl,0,0.51386935,3231 -60223,Nc1nc(NC(=O)/C=C/c2ccccc2)nn1-c1ccccc1,0,0.6394143,1682 -60242,O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.17864466,15423 -60251,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1,0,0.21550208,12915 -60274,S=C(NCc1cccs1)Nc1ccccc1,0,0.33556703,7434 -60286,Cc1ccc(C)c(NC(=S)N2CCN(CCO)CC2)c1,0,0.17848866,15432 -60315,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1C,0,0.5312826,2978 -60334,S=C(NCCN1CCOCC1)Nc1ccccc1Cl,0,0.19927967,13988 -60347,COc1ccc(OCCCC(=O)NCCc2ccccc2)cc1,0,0.22375172,12402 -60351,Fc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,1,0.4796029,3820 -60367,COC(=O)C1CCN(C(=O)CSc2ccccc2)CC1,0,0.083998665,22252 -60369,CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl,0,0.578007,2385 -60424,COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1,0,0.5144712,3222 -60429,Cc1cc(C)cc(NC(=S)NCc2cccs2)c1,0,0.3901546,5807 -60434,COc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.2624673,10379 -60452,CC(NC(=O)NC1CCCCC1)c1ccccc1,0,0.2075863,13394 -60461,CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1,0,0.3074407,8463 -60483,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.20228356,13762 -60485,Cc1ccccc1-c1nnc(Cc2ccccc2)o1,0,0.20571214,13519 -60486,Cc1cc(C)cc(NC(=S)Nc2ccccn2)c1,0,0.29225677,9030 -60516,COc1ccc(NC(=S)c2ccccc2)cc1,0,0.35074407,6941 -60532,Cc1cccc(NC(=S)NCc2ccco2)c1C,0,0.28216478,9472 -60538,CC1CCCN(CCCCOc2cccc(Br)c2)C1,0,0.2898418,9131 -60545,O=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1,0,0.4917402,3610 -60555,CCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.36692163,6454 -60561,Cc1ccc(C)c(OCC(=O)NCC(C)C)c1C,0,0.1783315,15440 -60591,O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cccnc1,0,0.24233164,11351 -60595,CC(/C=C/c1ccc(OCc2ccccc2)cc1)=N\O,0,0.5967645,2155 -60605,COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1,0,0.45688948,4253 -60641,CCc1cc(=O)oc2cc3occ(C)c3cc12,0,0.40522742,5423 -60655,Cc1nn(C)cc1CNC(=O)c1cccc(F)c1,0,0.07672066,22568 -60656,CCCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.31111056,8323 -60680,COCc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.19089697,14589 -60686,CNC(=S)Nc1ccccc1-c1ccccc1,0,0.49291936,3587 -60696,CS(=O)(=O)Oc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O,0,0.3363816,7407 -60714,O=C(Nc1ccc(Cl)cc1F)C1CC1,0,0.22128735,12553 -60720,O=C(/C=C/Nc1ccc(F)cc1Br)c1ccccc1,0,0.4662009,4057 -60721,CC(C)CNC(=S)NC(=O)c1ccc(F)cc1,0,0.22006792,12625 -60728,CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.20613237,13489 -60730,CN(C)c1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1,0,0.27753893,9689 -60756,CCN(CC)C(=S)Nc1ccc(OC)cc1,0,0.18438834,15039 -60773,CC1CCCC(C)N1C(=O)C1CCCCC1,0,0.24634442,11154 -60775,CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1,0,0.6054271,2041 -60780,Cc1csc(NC(=O)c2ccc(C)o2)n1,0,0.31017172,8362 -60784,Cc1ccc(/C=C/C(=O)Nc2nnc(C)s2)o1,0,0.41909721,5092 -60807,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1,0,0.5882943,2268 -60824,CCC(Oc1ccccc1)C(=O)NCCOC,0,0.20901187,13299 -60828,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC1CC2CCC1C2,0,0.25218588,10874 -60835,Nc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.3461658,7087 -60847,CC(C)(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,1,0.8652502,165 -60857,CN(C)CCOc1cccc(Cl)c1,0,0.26672313,10172 -60877,COC(=O)c1ccccc1OCCCN(C)C,0,0.18880892,14739 -60881,COc1cc(C)ccc1OCCOCCN(C)Cc1ccccc1,0,0.35880223,6688 -60885,COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)c(OC)c1,0,0.28117326,9504 -60887,CCOc1ccccc1N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.6633508,1414 -60896,Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1,0,0.40430993,5448 -60906,COc1cc(/C=N/O)cc(Br)c1OC,0,0.53082055,2984 -60930,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCO1,0,0.17012328,16020 -60947,COC(=O)c1sccc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.17028421,16003 -60958,Cc1cccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,0,0.19420978,14370 -60975,COc1cc(/C=C/C(=O)Nc2ccncc2)cc(OC)c1OC,0,0.56414175,2551 -60996,CCN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1,0,0.4290052,4858 -61003,CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1,0,0.10234509,21107 -61014,COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1OC,0,0.2056696,13524 -61016,O=C(O)Cc1ccc(NC(=S)NCc2ccco2)cc1,0,0.21338956,13050 -61019,Cc1oc2c(C)c(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O,0,0.29083726,9088 -61118,COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OC,0,0.33207732,7554 -61124,Cc1ccc(CNC(=O)c2cnccn2)cc1,0,0.14204839,18187 -61141,COc1ccc(CCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.28159222,9488 -61145,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21,0,0.25421625,10786 -61148,CC1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.2814931,9492 -61179,COc1ccc(C2CC(c3ccc(C)o3)=NN2C(C)=O)cc1,0,0.3788919,6102 -61184,CN(C)C(=O)COc1ccc(Br)cc1,0,0.20357083,13674 -61190,CC(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.79286534,464 -61217,Cc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-],0,0.28651342,9285 -61225,CN(c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.22294115,12449 -61229,CCN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1,0,0.22161935,12532 -61241,Clc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1,0,0.36486986,6511 -61264,CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C,0,0.44497654,4506 -61268,COC(=O)/C=C1\SC(=Nc2ccccc2)NC1=O,0,0.5119603,3253 -61289,COc1cc(C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC,0,0.2570123,10652 -61291,Cc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.27999148,9568 -61300,CCOCCCNC(=O)Cc1ccc(Br)cc1,0,0.17777988,15478 -61303,Cc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.30139655,8705 -61307,O=C1CC(N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.5625279,2573 -61322,COc1cccc(OCC(O)CN2CCN(c3ccccn3)CC2)c1,0,0.20086989,13872 -61337,CC(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1,0,0.25069118,10948 -61341,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1,0,0.46141624,4149 -61350,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1,0,0.6809644,1238 -61364,COCC(C)NC(=O)Cc1ccc(F)cc1,0,0.18568644,14967 -61366,CC1(C(=O)O)C=CCN1C(=O)c1ccccc1,0,0.1888985,14735 -61368,COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N)cc1,0,0.1781192,15453 -61392,Brc1ccccc1-n1nnc(-c2nccs2)n1,0,0.20076825,13878 -61400,COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.267399,10142 -61403,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.09934347,21316 -61427,COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.24210587,11365 -61438,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.2492268,11024 -61444,O=C(O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.2964654,8870 -61445,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.14598519,17904 -61462,O=C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12,0,0.32589015,7765 -61478,COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.3044118,8584 -61485,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1,0,0.3045636,8578 -61530,Cc1c2c(nc3ccccc13)OCC2,0,0.48150927,3785 -61531,C[C@H](O)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1,0,0.066475175,22961 -61532,CC(C)C[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1,0,0.148063,17751 -61537,COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.24210587,11366 -61550,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1,0,0.12123244,19729 -61558,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,0,0.70579976,1027 -61568,CC[C@H](C)C(C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1,0,0.13169791,18972 -61613,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.1669899,16255 -61621,CC(C)CC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.07765901,22517 -61674,Clc1ccc(-n2nnc(-c3cccnc3)n2)cc1Cl,0,0.36983123,6364 -61686,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cccnc1,0,0.15137565,17480 -61706,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1,0,0.17603871,15585 -61709,N[C@@H](CO)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,0,0.087413624,22067 -61730,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)c(C)c1,0,0.23381706,11812 -61736,Oc1ccc(-c2csc(-c3cccnc3)n2)cc1O,0,0.56768394,2508 -61745,OCCNc1nc(Nc2cccc(O)c2)nc2ccccc12,0,0.6885722,1166 -61765,[O-]C1=N/[N+](=C/c2ccccc2)CC1,0,0.25274098,10853 -61782,Cc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.24551532,11201 -61788,CCOC(=O)C1=NOC2C3CC(C12)C1C(=O)N(CCc2ccc(OC)c(OC)c2)C(=O)C31,0,0.11533376,20198 -61795,O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1F,0,0.09900572,21340 -61796,Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.1394228,18385 -61804,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)c1ccccc1,0,0.4026396,5482 -61807,CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,0,0.47090033,3966 -61834,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.54728526,2754 -61842,Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1,0,0.5942444,2197 -61853,COc1ccc(-c2nc3c(n2O)CCc2c-3no[n+]2[O-])cc1,0,0.5571228,2625 -61854,CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1,0,0.18065919,15288 -61858,CC(C)CNC1CS(=O)(=O)CC1O,0,0.19419539,14372 -61869,CCOC(=O)Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21,0,0.6010148,2094 -61892,CCC(C)NC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.057882033,23202 -61895,Cn1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(=O)n(C)c1=O,0,0.0685043,22896 -61896,Cc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1C,0,0.25754187,10614 -61916,O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,0,0.20774564,13384 -61922,CCCc1nc(SCC(=O)Nc2nnc(SCC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18704931,14880 -61926,COc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(C)c(C)c3)c2=O)c(OC)c1,0,0.27226642,9921 -61932,CC(C)(C)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc1,0,0.53233284,2963 -61934,COc1ccc2c(c1)c(CC(=O)OCC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.32521665,7793 -61936,O=C(Cc1ccccc1)NCCN1CCCC1,0,0.14655347,17870 -61937,Cc1cnn(Cc2cccnc2)c1N,0,0.17164357,15909 -61960,CCN1CCN(C(C)C(=O)NC2CCCCC2)CC1,0,0.15731528,17009 -61974,Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C,0,0.6387032,1692 -62014,C#CCn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.2513656,10916 -62016,NC(=O)CSc1nnc(COc2ccccc2)n1N,0,0.09359983,21684 -62022,Cc1cccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc12,0,0.7684605,592 -62038,CCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.061174273,23132 -62053,O=C(CSc1ccc(-c2cccs2)nn1)Nc1ccccc1,0,0.20683438,13440 -62069,CCSc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.124253586,19506 -62075,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.09710603,21459 -62103,N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.111320145,20472 -62128,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1,0,0.17888467,15408 -62159,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.15015621,17566 -62221,CNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CCOC,0,0.20685138,13438 -62245,O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(Br)c1,0,0.23267573,11894 -62255,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.23187599,11944 -62257,CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.5957668,2177 -62266,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1703678,15996 -62297,CN1CCN(C(=O)C2=C[C@H](C(C)(C)C)C[C@H](OCCCCO)O2)CC1,0,0.11050185,20528 -62299,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.3886707,5852 -62324,O=[N+]([O-])c1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1,0,0.21780844,12769 -62331,COc1cc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1O,0,0.13950323,18375 -62346,C=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21,0,0.70674896,1016 -62350,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1,0,0.37627134,6171 -62358,N#Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1,0,0.34468994,7131 -62389,COc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.101223096,21193 -62415,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1,0,0.20224015,13765 -62422,Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12,1,0.8086286,375 -62431,O=C(Nc1ccccc1[N+](=O)[O-])c1cc2ccccc2nc1Cl,0,0.5485812,2737 -62455,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c1,0,0.06451502,23038 -62462,COc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC#N,0,0.274185,9837 -62477,C[N+](C)(C)CCN1C(=O)CSC1=O,0,0.13202074,18950 -62507,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1,0,0.13913077,18407 -62549,Cc1cc(C)cc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.07714087,22542 -62550,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1,0,0.21240376,13117 -62554,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11549074,20183 -62559,Nc1cccc(S(=O)(=O)Nc2ccccc2)c1,0,0.24790376,11084 -62573,Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1C,0,0.34351233,7175 -62579,COc1ccc(OC)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.36943707,6377 -62582,COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1,0,0.17992575,15333 -62605,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.17512874,15652 -62631,Cc1nn(C)c(C)c1NC(=O)CCl,0,0.31019384,8361 -62638,Clc1ccc(Cl)c(NC2=NCC(CBr)S2)c1,0,0.3467026,7073 -62641,O=S(=O)(c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1,0,0.24948126,11012 -62644,O=C(O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.634315,1749 -62657,OCCC1CN(Cc2cccc(C(F)(F)F)c2)CCN1Cc1ccccc1,0,0.4466704,4475 -62701,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1OC,0,0.18558043,14976 -62751,CSc1nnc(-c2cccs2)n1C,0,0.13850732,18456 -62762,OCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.14670287,17859 -62768,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.20060585,13889 -62778,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.123757966,19544 -62792,COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1,0,0.25474665,10759 -62817,CCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.5878903,2278 -62839,COc1ccccc1Oc1ccc(-c2cnc3ccccc3n2)cc1[N+](=O)[O-],0,0.8133172,350 -62853,CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.1806638,15287 -62868,COc1ccc(-c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)n2)cc1,0,0.34101424,7252 -62869,CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.17645924,15561 -62887,Cc1cccc(C(CC(=O)NCCc2ccccc2)c2ccccc2)c1O,0,0.47912672,3831 -62972,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.15492772,17191 -62986,COc1ccccc1Nc1nc(N)nc(CN2CCC(C)CC2)n1,0,0.46183437,4138 -62996,Clc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.65684426,1488 -63016,Cc1ccc(SC(C)C(=O)NCc2ccncc2)cc1,0,0.15810739,16942 -63018,Cc1cc(C)c2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1,0,0.34008494,7281 -63020,CCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.11041589,20538 -63042,CC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.22740825,12179 -63052,CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.165829,16345 -63064,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C,1,0.14073922,18285 -63069,O=C(c1cc2ccccc2o1)N1CCCC1,0,0.15342085,17310 -63075,Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.3204515,7964 -63095,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C,0,0.5438457,2800 -63108,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.11564114,20172 -63110,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14637001,17885 -63123,Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1C,0,0.2397532,11497 -63133,O=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21,0,0.31985605,7986 -63134,CC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.26962915,10043 -63156,Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.3499434,6975 -63272,Cc1ccnc(NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,0,0.19908322,14005 -63309,O=C(C[n+]1cc(Br)cc(Br)c1)c1cccc([N+](=O)[O-])c1,0,0.28253883,9459 -63313,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(F)cc1)OCO2,0,0.17807856,15457 -63316,C=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2ccccc21,0,0.34061182,7261 -63330,COc1cccc(C(=O)NN2CC(O)=C(c3nc4ccccc4s3)C2=N)c1,0,0.8262667,283 -63350,S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1Cl,0,0.2955446,8913 -63370,O=C(Cc1ccccc1F)Nc1nc(-c2cccnc2)cs1,0,0.23972377,11499 -63395,CCOc1nc(NC(C)C)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.21766226,12780 -63400,COc1cccc(OC)c1C(=O)Nn1c(-c2cccc(C)c2)nc2ccccc2c1=O,0,0.66410524,1407 -63411,CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O,0,0.6161477,1926 -63413,CCOC(=O)C1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.07321727,22729 -63417,Cc1ccnc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1,0,0.08624977,22126 -63419,Cc1nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1,0,0.68544066,1200 -63452,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.6701706,1352 -63456,O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1,0,0.3366124,7394 -63469,O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.76029956,647 -63492,COc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,1,0.19078211,14597 -63509,CN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1c1ccccc1,1,0.38436368,5959 -63519,COc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1,0,0.35277143,6871 -63555,C/C(=N/NC(=O)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.27604216,9751 -63597,Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1,0,0.6316328,1778 -63599,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc([N+](=O)[O-])cc1,0,0.42057326,5050 -63614,O=C(CC1SC(=O)N(Cc2ccccc2Cl)C1=O)Nc1nccs1,0,0.20284009,13724 -63620,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccccc2)nc2ccccc12,0,0.8664824,158 -63621,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1,0,0.17705859,15524 -63627,Cc1ccc(C(=O)N/N=C\c2cccs2)cn1,0,0.27853897,9639 -63649,CCC(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.09577677,21543 -63656,O=C1CCC(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.20456658,13604 -63658,O=C(NCCc1ccc(Cl)cc1)c1cccs1,0,0.26273626,10367 -63659,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,0,0.8368891,247 -63663,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OC,0,0.2118971,13140 -63672,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)n1,0,0.15590626,17118 -63711,O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1,0,0.38684988,5899 -63712,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.19163202,14546 -63716,CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NN,0,0.18191783,15197 -63728,COc1cccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)c1,0,0.4013514,5510 -63745,C=C(C)CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.103602156,21005 -63758,O=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.25797117,10590 -63766,COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1,0,0.10235447,21103 -63784,Cc1ccc2ncccc2c1N,0,0.38393763,5966 -63786,CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.3674893,6434 -63790,CNCc1sccc1C,0,0.17559052,15625 -63796,Brc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,0,0.6058554,2037 -63802,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1OC,0,0.26006538,10497 -63887,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccccc3)n2)o1,0,0.11080395,20514 -63899,CCOC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O,0,0.44186923,4570 -63931,CCCC1=NN(C(=O)C(=O)Nc2ccc(Br)cc2)C(O)(C(F)(F)F)C1,0,0.24757911,11097 -63972,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1,0,0.23921514,11525 -64037,COc1ccccc1N1CCN(C(=O)CNC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)CC1,0,0.39806747,5593 -64045,COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1,0,0.7965367,447 -64061,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.0541238,23265 -64103,O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.7122766,975 -64119,COc1cccc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)c1,0,0.16090426,16726 -64134,O=C(/C=C/c1ccc[nH]1)c1ccc(F)cc1,0,0.64499205,1623 -64140,COC(=O)c1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.30954242,8383 -64154,COc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1,0,0.45437875,4316 -64183,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2,0,0.23803055,11576 -64188,COc1cc(/C=C/CN2CCN(CCC(C)C)C(CCO)C2)ccc1O,0,0.19968255,13960 -64208,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1,0,0.48207188,3777 -64228,Cc1ccc2nc(SCC(=O)Nc3nonc3N)[nH]c2c1,0,0.3720797,6295 -64328,COC(=O)c1cn(C(=O)c2ccc(C)cc2)c2ccccc12,0,0.3670193,6449 -64331,COc1cccc2sc(NN)nc12,0,0.54770046,2747 -64342,COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1,0,0.26381236,10323 -64345,CC(=O)Nc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1,0,0.2881921,9208 -64348,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O,0,0.5644568,2546 -64359,CC(C)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.28410587,9389 -64367,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.3692024,6380 -64452,CCOc1ccc(CNC(=O)c2ccco2)cc1,0,0.1951374,14302 -64453,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1,0,0.15887317,16881 -64454,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)Cc1ccccc1,0,0.19921218,13992 -64456,Cc1c(N)cccc1-n1cccc1,0,0.27017945,10017 -64485,C=CCN(CC=C)CCOc1ccccc1[N+](=O)[O-],0,0.31279185,8249 -64488,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccccn1,0,0.12589891,19369 -64489,CCOC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.36777952,6425 -64503,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1cccc(F)c1,0,0.22832005,12121 -64508,Cc1cc(F)ccc1NC(=O)C1CCCO1,0,0.1565589,17062 -64527,CCn1c(=O)cc(SCC(=O)Nc2cccc(C)n2)c2ccccc21,0,0.4517904,4377 -64540,COc1cc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)cc(OC)c1OC,0,0.5358211,2907 -64542,O=[N+]([O-])c1cc(Cl)c2cccnc2c1O,1,0.6192082,1891 -64552,Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)nc1,0,0.27889293,9621 -64592,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.366225,6479 -64598,CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C,0,0.5090616,3294 -64609,CSc1ccc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1,0,0.19054441,14617 -64615,OCC1(CC2CCCCO2)CCN(Cc2cccc(O)c2)CC1,0,0.20281234,13727 -64632,CC(C)(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,0,0.64520645,1620 -64650,CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.21088943,13191 -64657,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccs1,0,0.34090295,7255 -64684,CC(=O)N/N=c1\sc2ccccc2n1C,0,0.25154322,10907 -64697,Cc1ccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1,0,0.3024417,8663 -64698,COC(=O)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.18175596,15205 -64701,COc1ccccc1/C=N/NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.15526111,17165 -64706,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2c(OC)cccc2OC)c1,0,0.3188212,8021 -64760,O=C1CCCc2[nH]c(-c3ccccc3)nc21,0,0.375873,6183 -64761,CCN(CC)C(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.119176924,19888 -64777,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,0,0.41245466,5243 -64791,CCOc1ccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1,0,0.46468088,4081 -64793,CCC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.6246094,1845 -64820,C=CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.35227484,6885 -64861,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.272884,9897 -64872,CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.38144413,6039 -64881,COc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.1322395,18930 -64903,CC(=O)Nc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.34697178,7065 -64907,COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.29171786,9053 -64908,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2=O)CC1,1,0.10277953,21073 -64909,CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.26824275,10106 -64928,COCCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.43331316,4751 -64940,NCCCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,0,0.6529675,1528 -64964,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccccc4C)sc3c2c1,0,0.74175966,767 -64971,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.26953748,10048 -64977,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NC(C)C)cc1,0,0.23843493,11556 -64982,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCC(OC)OC)c(C)n3n2)c1,0,0.23171842,11950 -64985,Cc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1,0,0.30385992,8611 -64995,Cc1ccc2c(c1)N(C(C)C(=O)NCc1cccs1)C(=O)CO2,0,0.16546898,16376 -65045,CC(C)c1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1,0,0.6125419,1960 -65058,COCCCNC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.11453981,20255 -65065,Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.28436086,9377 -65070,Cc1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.19906005,14007 -65097,COc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.46752778,4031 -65137,COc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.38494694,5939 -65142,NC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.2678735,10126 -65147,COc1cccc(-c2ccc(SCC(=O)NCCc3ccccc3)nn2)c1,0,0.15287352,17356 -65224,COc1ccc(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1,0,0.08209567,22325 -65227,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCN1CCOCC1,0,0.3617784,6591 -65262,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.08152599,22353 -65292,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1,0,0.17070861,15974 -65308,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCOCC1,0,0.056293648,23234 -65319,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-],0,0.2811119,9507 -65323,CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1,0,0.43869525,4638 -65326,COC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1,0,0.5192262,3151 -65343,NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.16766901,16210 -65345,Cc1cc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)n(Cc2ccc(F)cc2)n1,0,0.10107212,21209 -65379,Cc1ccc(C)c(N(C)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)c1,0,0.74792564,719 -65380,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.13089742,19040 -65381,CCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O,0,0.14667635,17863 -65382,Cc1ccc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)o1,0,0.19619045,14220 -65393,Cc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1,0,0.21924935,12672 -65419,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.17299719,15812 -65453,CCCOC(=O)c1ccc(O)c(OC)c1,0,0.23238964,11912 -65493,O=C(O)Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.30251354,8659 -65528,NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.31423888,8190 -65538,CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl,0,0.73297125,818 -65586,CCn1ccnc1CN(C)Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1,0,0.6963206,1090 -65606,Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1,0,0.24110879,11431 -65615,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nnc2n1,0,0.23921445,11526 -65624,COc1ccc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1OC,0,0.16827872,16169 -65633,CNS(=O)(=O)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.19562681,14256 -65637,COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1O,0,0.8010345,421 -65643,Cc1cc(C(=O)NCCc2ccccc2)c2cc(F)ccc2n1,0,0.4388601,4633 -65661,CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.13400327,18807 -65663,CCCCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccccc21,0,0.81455815,341 -65694,CC(C(=O)Nc1cccnc1)n1cc([N+](=O)[O-])cn1,0,0.10715462,20763 -65707,O=S(=O)(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.34805158,7022 -65713,COC(=O)c1cccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.121235356,19728 -65742,CCc1ccc(CN(C)C(=O)CCc2nnc(CCc3ccccc3OC)o2)nc1,0,0.323981,7841 -65771,O=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1,0,0.17808218,15456 -65780,Nc1nc(-c2cccs2)c(CC(=O)O)s1,0,0.22352569,12415 -65788,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1,0,0.21040727,13216 -65796,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.4412724,4576 -65805,Cc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C,0,0.3185402,8028 -65821,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)s1,0,0.803401,403 -65828,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.8201345,312 -65829,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.49114034,3623 -65843,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccoc3C)C2)c1,0,0.070955455,22825 -65845,COc1ccc(OC)c(Nc2nnc(C)c(=O)[nH]2)c1,0,0.2368358,11646 -65856,CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCCO3,0,0.33813998,7338 -65889,O=C(NC(Nc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1,0,0.36803672,6418 -65892,O=C(O)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.13569409,18672 -65895,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCCC1,0,0.10301008,21055 -65914,NC(=O)CSc1nccn1Cc1ccccc1,0,0.11331783,20328 -65925,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.12207303,19660 -65934,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)s1,0,0.24672984,11137 -65946,COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.27293295,9894 -65962,N#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1,0,0.44121048,4578 -65966,CN1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1c1ccccc1,0,0.23813364,11568 -65982,CN(C)CCn1c(N)nc2ccccc21,0,0.19779181,14089 -65988,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1,0,0.28240395,9464 -65993,CCc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1,0,0.5459625,2768 -66005,CC(C)(CO)CNC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.15794177,16953 -66012,CC(C)c1csc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)n1,0,0.33668998,7389 -66013,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O,0,0.12056752,19775 -66036,CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21,0,0.5644909,2545 -66049,CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1,0,0.20782425,13376 -66051,Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.44092143,4583 -66074,Cc1cccc(-c2ncc(CN3CCN(CC(C)C)C(CCO)C3)cn2)c1,0,0.3230521,7872 -66118,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O,0,0.698865,1078 -66127,CCC1CCCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.20331307,13683 -66150,CC(C)Oc1cccc(C(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.20328231,13686 -66179,Oc1ccc(/C=N/N=C/c2ccc(O)cc2)cc1,0,0.761403,638 -66218,CCOC(=O)Cc1csc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)n1,0,0.1028066,21069 -66233,Cc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1,0,0.3092742,8390 -66239,CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O,0,0.37602472,6175 -66242,COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1OC,0,0.80978274,367 -66243,CCCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.1451416,17963 -66247,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)O,0,0.1888529,14737 -66258,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1,0,0.42783582,4885 -66262,CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2cnccn2)cc1,0,0.17580375,15606 -66264,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1,0,0.06032415,23149 -66272,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.16099119,16719 -66281,O=[N+]([O-])c1ccc(CNC2CCCc3ccccc32)cc1,0,0.51533306,3209 -66315,Cc1ccccc1OC1=NS(=O)(=O)c2ccccc21,0,0.34326184,7182 -66316,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccc(OC)cc3)cc2)cc1,0,0.15209682,17417 -66341,CSC1=NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16131921,16694 -66369,Cc1cc(C)c(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c(C)c1,0,0.26456144,10290 -66386,CCS(=O)(=O)n1nc(-c2ccco2)nc1N,0,0.2027665,13732 -66405,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(OC)cc1Br,0,0.12173662,19690 -66409,CCOC(=O)C1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.090556495,21885 -66427,CC(C)(CO)NC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.17503102,15662 -66431,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(C)(C)CO)cc2)CC1,0,0.099518746,21303 -66448,Cc1c(C(c2ccc(Cl)cc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.5538443,2671 -66452,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1c(Br)cc(Br)cc1OC,0,0.29937315,8780 -66465,COCCSc1ccccc1C(=O)Nc1ccc(Cl)cc1,0,0.4194957,5080 -66468,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2F)cc1OC,0,0.29773223,8830 -66482,CCc1cccc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)c1,0,0.10816393,20707 -66496,Cc1ccc(CN2CCN(C/C(Cl)=C/c3ccccc3)CC2CCO)o1,0,0.42050952,5054 -66520,Cc1ccc2c(c1)C(O)(CC(=O)c1cccc(-n3cccc3)c1)C(=O)N2,0,0.61012256,1994 -66536,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.2708162,9989 -66569,C/C(=C\c1ccccc1)C(=O)NCc1ccco1,0,0.31506827,8154 -66575,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1C,0,0.21904238,12687 -66612,COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)c(OC)c1,0,0.15405081,17266 -66621,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)cc(OC)c1,0,0.095266044,21574 -66624,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.19995141,13946 -66634,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12,0,0.2124292,13114 -66635,CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.11699078,20053 -66693,Cc1ccc2nsnc2c1N,0,0.45972496,4186 -66698,CCn1nc(C)c(CN2CCCC(CO)(Cc3ccccc3)C2)c1C,0,0.25351483,10819 -66721,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccon2)c(OC)c1,0,0.37301707,6265 -66764,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C)ccc3n2)cc1,0,0.64965194,1568 -66767,COc1ccc(C(=O)C2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c(C)c1,0,0.09859274,21368 -66773,CCCn1ncc(CN2CCC(CO)(CC3CCCCO3)CC2)c1C,0,0.08833728,22016 -66789,COc1nc(OCCNS(=O)(=O)c2ccc(C)cc2)nc(N(C)C)n1,0,0.27464244,9813 -66796,O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCn1cccn1,0,0.04637895,23374 -66826,CCC(=O)c1c(NC(CC)CO)cc(C)oc1=O,0,0.21135674,13165 -66828,Cc1cc(CNC(=O)Cc2ccc(F)cc2)c2ccccc2n1,0,0.56190443,2576 -66906,COc1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.10975145,20583 -66907,O=C(O)/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1,0,0.33583403,7424 -66925,O=C(COC(=O)c1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.4685729,4007 -66959,O=[N+]([O-])c1cnn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c1,0,0.30344257,8630 -66961,CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CC(C)CC(C)C3)cc(C)c2c1,1,0.2371834,11626 -66964,COc1ccc(N=C2NC(=O)CS2)c([N+](=O)[O-])c1,0,0.3287468,7663 -66985,CC(=O)c1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.20318046,13701 -66986,COc1ccc(Cl)cc1NC(=O)c1noc2c1CCCC2,0,0.33339587,7509 -66991,COc1ccc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)cc1OC,0,0.34433258,7144 -67001,CCN(CC)CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,0,0.17275228,15828 -67019,N/C(=N\OC(=O)CCc1ccccc1)c1ccccc1Cl,0,0.34994248,6976 -67032,COc1cc2nc(Cl)nc(N3CCOCC3)c2cc1OC,0,0.42614612,4918 -67082,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3cc(F)c(F)cc32)c1C#N,0,0.4675575,4028 -67083,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F,0,0.67116034,1340 -67087,Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1Cl,0,0.47341397,3921 -67092,COc1ccc(Cc2n[nH]c(=S)n(N)c2=O)cc1,0,0.17959198,15363 -67095,COc1ccccc1NC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1ccccn1,0,0.3244851,7823 -67100,Cc1cc(C)c(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c(C)c1,0,0.32200012,7904 -67121,CC(=O)N1CCC(=O)Nc2ccc([N+](=O)[O-])cc21,0,0.17125411,15936 -67122,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)c3ccccc3)c2=O)cc1OC,0,0.2569512,10656 -67131,Cc1ccccc1-c1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.18185553,15199 -67136,Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccc(F)cc2)C1,0,0.25541857,10726 -67190,CN(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.646174,1609 -67204,C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1,0,0.30137566,8707 -67226,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.49704012,3503 -67243,O=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1,0,0.7647821,622 -67245,NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,0,0.23059122,12019 -67250,CC(=O)c1c(N2CCN(CCO)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.27344355,9868 -67252,CC1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12698291,19300 -67253,CC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.43597442,4692 -67261,Cc1cc(C)cc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.326499,7746 -67263,CSc1nnnn1-c1ccc(Cl)cc1,0,0.26727277,10148 -67297,CCC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.10000618,21270 -67311,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)c(Cl)cc1Cl,0,0.07961101,22434 -67325,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2)nc1C,0,0.33887857,7315 -67343,CC(=O)c1ccc(NCCC(=O)c2ccccc2)cc1,0,0.44854712,4439 -67359,COc1cccc(C(=O)Nc2cccc(OCC(=O)c3ccccc3)c2)c1,0,0.38994727,5816 -67361,Cc1csc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.32725036,7716 -67368,CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1,0,0.32952175,7632 -67375,CN=C(Nc1ccccc1)SC1CC(=O)N(c2cccc(OC)c2)C1=O,0,0.27905077,9613 -67383,Cc1ccc(NC(=O)CCCc2ccccc2)nc1,0,0.23708495,11629 -67424,O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1,0,0.4141362,5212 -67425,O=C(COc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11478436,20241 -67441,COc1cc(NC(=S)N2CCN(C)CC2)c(OC)cc1Cl,0,0.25331035,10832 -67456,C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S,1,0.56296295,2566 -67460,CNC(=O)c1cc2c(ccc3ccccc32)o1,0,0.45383593,4334 -67461,CCSc1ccccc1C(=O)Nc1cc(OC)c(OC)c(OC)c1,0,0.50352174,3374 -67512,CCOC(=O)N1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1,0,0.11778703,19986 -67528,CC(=O)N1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1,0,0.487081,3696 -67567,Cc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)s1,0,0.19526719,14293 -67617,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.22686237,12215 -67624,CCCn1c(SCC(=O)N2CCCCC2)nnc1C(C)C,0,0.09430526,21639 -67633,Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccccc2N(C)C)C1,0,0.21881826,12710 -67638,CC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.14880113,17686 -67688,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1,0,0.49040723,3638 -67690,CCSc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,1,0.17010087,16021 -67716,CCSc1nc(O)cc(=O)n1CC,0,0.18613508,14934 -67729,O=C1N/C(=N/O)S/C1=C/c1cccc([N+](=O)[O-])c1,0,0.71434104,958 -67744,O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccc(F)c(F)c1,0,0.050990127,23315 -67748,O=C(c1ccc(Cl)cc1)C1CCCN(C(=O)/C=C/c2ccccn2)C1,0,0.45788264,4232 -67795,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.28371814,9408 -67809,CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.2892194,9155 -67817,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccccc3n2)c1OC,0,0.12083231,19762 -67832,CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.14480616,17981 -67835,Cc1ccc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)cc1C,0,0.08733224,22075 -67850,CCOC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.39878854,5570 -67851,O=c1[nH]c(CSc2ccccn2)nc2ccccc12,0,0.36331898,6553 -67853,Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.17992267,15334 -67866,CCc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.22803818,12146 -67869,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F,0,0.14128046,18250 -67895,O=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.34598848,7097 -67897,Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.35438383,6817 -67903,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)c1,0,0.20588619,13509 -67913,O=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1,0,0.5701029,2475 -67940,CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.33233073,7547 -67943,CC1CCN(C(=O)Oc2ccccc2)CC1,0,0.12546244,19417 -67958,CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O,0,0.6986963,1079 -67973,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0,0.27151823,9958 -67977,CCOC(CNC(=O)c1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1)OCC,0,0.13188097,18959 -67984,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1)C(=O)O,0,0.19417483,14374 -67986,O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.14993991,17586 -67997,COc1ccc(OC(C)C(=O)Nc2ccccc2F)cc1,0,0.25999802,10499 -68007,O=c1cc(O)c2ccccc2n1Cc1ccccc1,0,0.5363256,2897 -68008,COc1cccc(C2(C#N)CCN(C)CC2)c1,0,0.2741613,9840 -68010,O=C1COc2ccc(C(=O)NC3CC3)cc2N1,0,0.14192858,18196 -68015,Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.27560166,9777 -68020,CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2Cl)CC1,0,0.22550137,12312 -68021,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1,0,0.6467152,1601 -68027,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl,0,0.46139368,4150 -68028,COc1cc(OC)c(C(=O)NCCCN2CCOCC2)cc1OC,0,0.13608734,18641 -68032,O=C(NCCSc1ccccn1)c1ccc(Cl)cc1Cl,0,0.2303794,12029 -68034,Cc1ccc(NC(=S)Nn2cnnc2)cc1,0,0.18202457,15191 -68044,NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.21378079,13027 -68045,COc1ccccc1CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.12000584,19826 -68090,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)NCc1ccco1,0,0.15449652,17227 -68108,O=C(O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1,0,0.097899124,21412 -68132,COc1ccccc1Nc1nc(N)nc(CN2CCCCC2)n1,0,0.47221482,3940 -68141,CCCCc1c(C)nc2ccccc2c1SCCC(=O)O,0,0.30198866,8687 -68158,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.23914354,11529 -68163,CCC/C=N/NC(=O)c1ccccc1O,0,0.2654569,10240 -68184,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21,0,0.3979298,5596 -68203,Cc1ccc(Nc2nc(C)cs2)cc1,0,0.34419575,7153 -68233,C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O,0,0.49562582,3531 -68236,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1,0,0.17428969,15721 -68239,O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(O)cc1,0,0.27289787,9895 -68240,COC(=O)c1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1,0,0.7086369,998 -68241,O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-],0,0.4105469,5286 -68255,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.18780407,14817 -68257,CC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C,0,0.27791816,9670 -68264,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.31426033,8188 -68267,Cc1ccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)cc1C,0,0.14803198,17753 -68283,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13410218,18801 -68310,COc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C,0,0.2735559,9861 -68314,CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1ccc(F)cc1,0,0.08075671,22384 -68318,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.3240795,7836 -68338,Cc1oc(-c2ccccc2)nc1C(=O)O,0,0.080265075,22407 -68341,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(F)cc1)CCCC3,0,0.5398816,2844 -68397,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N,0,0.30200875,8685 -68402,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.22652768,12242 -68412,CCOc1ccc(NC(=O)COc2ccc(OC)cc2)cc1,0,0.33135527,7577 -68421,O=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2,0,0.14975777,17604 -68423,CCOc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.281061,9513 -68435,CNC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1,0,0.6375721,1707 -68439,Nc1ccc(NC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.18619013,14930 -68450,CCOC(=O)N1CCC(N(CCOC)C(=S)Nc2cccc(SC)c2)CC1,0,0.114694625,20247 -68454,CNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1,0,0.24891704,11042 -68462,CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-],0,0.20463242,13600 -68467,NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.1718901,15894 -68477,CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1O,0,0.36411253,6531 -68478,O=S(=O)(Nc1cccnc1)c1ccccc1,0,0.1911361,14571 -68494,Cc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1,0,0.15962131,16827 -68495,CCCC1Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.3215225,7929 -68506,Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(N)=O,0,0.13637638,18617 -68620,CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1,0,0.095668525,21548 -68635,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(F)cc3)CC21,0,0.6688135,1362 -68668,COc1cc(OC)cc(C(=O)NC(=S)N2CCCCCC2)c1,0,0.14506452,17968 -68675,COc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.60765547,2019 -68681,CC(O)CNCCOc1ccccc1OCc1ccccc1,0,0.2746043,9817 -68700,CCCCn1c(NCc2cccs2)nc2ccccc21,0,0.46048984,4168 -68705,NC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1,0,0.18248595,15159 -68724,O=C(Nc1ccccc1)N1N=CCC1c1ccccc1,0,0.29626998,8881 -68727,CC12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.3530556,6865 -68732,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(N)=O)cc2)cc1OC,0,0.122490786,19629 -68760,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.18476309,15025 -68783,CCC(=O)Nc1nnc(-c2cccs2)s1,0,0.17691235,15537 -68805,Cc1ccccc1S(=O)(=O)/N=C(/c1ccccc1)N1CCOCC1,0,0.117257565,20027 -68817,COc1cccc(C(=O)Nc2ccc(C3CC3(Cl)Cl)cc2)c1,0,0.5252184,3066 -68819,COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1,0,0.4452698,4502 -68826,CCOc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1,0,0.27593997,9758 -68835,C=CCN(CC=C)CCOc1ccc2ccccc2c1,0,0.45331275,4343 -68845,Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1,1,0.43291903,4759 -68855,CCc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.20226786,13764 -68868,O=C(COc1ncnc2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.4199544,5072 -68923,COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.48133543,3790 -68942,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1Br,0,0.16429292,16475 -68962,COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1,0,0.31954542,7998 -68970,FC(F)(F)c1ccc(Oc2ccc(Cl)cc2Br)nc1,0,0.54267037,2811 -68972,COc1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.12437503,19496 -69003,COc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.539407,2851 -69038,COc1ccc(Cl)cc1NC(=O)c1[nH]nc(OC)c1[N+](=O)[O-],0,0.35147575,6919 -69057,O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2,0,0.43993875,4609 -69060,CSc1cccc(NC(=O)COc2ccccc2C)c1,0,0.27737316,9698 -69067,Cc1occc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.14238265,18160 -69089,COc1n[nH]c(C(=O)Nc2nc3ccccc3s2)c1[N+](=O)[O-],0,0.49787936,3480 -69090,Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O,0,0.5369263,2890 -69112,COc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1,0,0.5900512,2238 -69116,CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.16389108,16507 -69117,Cc1nc(-c2ccc(NC(=O)/C=C\C(=O)O)cc2)cs1,0,0.29041496,9108 -69123,CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.121827826,19681 -69134,COc1ccc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)cc1,0,0.18118119,15245 -69143,CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.16600797,16329 -69145,NC(=O)C[n+]1cccc(/C=N/O)c1,0,0.12575595,19384 -69155,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O,0,0.4946567,3559 -69157,O=C(N/N=C/c1ccc(Br)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.53404564,2933 -69160,COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1,0,0.21909049,12680 -69164,CCOC(=O)c1sc(NC(=O)Cc2ccc(F)cc2)nc1C,0,0.32453185,7821 -69190,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc([N+](=O)[O-])c1,0,0.11591128,20151 -69200,CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1C,0,0.1637486,16523 -69234,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1,1,0.2983516,8810 -69242,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1,0,0.12716542,19286 -69248,CC1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.39607823,5637 -69258,O=C(CC1NCCNC1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.09816071,21401 -69259,CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)NC(C)(C)C,0,0.1355242,18682 -69290,CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(N(C)C)cc1,0,0.5776435,2387 -69293,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.2603487,10480 -69316,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SCC2,0,0.14878373,17689 -69349,COc1cccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.44412753,4524 -69366,CC1CCCC(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1C,0,0.14839442,17726 -69374,CCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1OC,0,0.10210757,21121 -69393,CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1,0,0.67983997,1247 -69414,N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O,0,0.3247766,7813 -69420,CSc1ccccc1NC(=O)Cc1ccccc1,0,0.20992617,13252 -69438,COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.18339513,15098 -69442,COC(=O)C(O)(c1ccc(N(C)C(=O)c2cccs2)cc1)C(F)(F)F,0,0.1966469,14181 -69497,CCN(C(=O)COc1ccccc1)C1CCCCC1,0,0.15823899,16930 -69502,CC1CC(=O)N(c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)C1=O,0,0.28433868,9379 -69504,O=C1CCC(=O)N1c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.23074031,12009 -69507,C/C(=C/c1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.4645464,4086 -69517,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1,0,0.26427457,10303 -69525,CC(C)NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14539252,17947 -69529,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1F,0,0.4140348,5215 -69534,CCCC(=O)NCc1ccccc1Cl,0,0.16957033,16074 -69537,Cc1ccc(C(=O)NCc2ccccc2)c(F)c1F,0,0.23049124,12025 -69542,Cc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.10931798,20620 -69567,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1,0,0.23783328,11590 -69612,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.115253106,20210 -69622,Cc1c(CNCC(C)c2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.5251691,3067 -69623,COc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1OC,0,0.12933789,19144 -69631,CCCCN(CC)Cc1ccc(CNC(=S)Nc2c(C)cc(C)cc2C)o1,0,0.47585553,3882 -69638,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)cc2Cl)cc1OC,0,0.38538617,5929 -69645,CNC(=S)Nc1ccc(C(N)=O)cc1,0,0.19076093,14600 -69649,CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(C)cc1,0,0.41650346,5157 -69651,COc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC,0,0.5228696,3095 -69680,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cc(F)ccc3C)sc2n1,0,0.85261863,199 -69686,COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1,0,0.8285497,279 -69698,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1,0,0.3466823,7074 -69770,COC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,0,0.30707243,8478 -69780,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccc(OC)cc1,0,0.75332373,688 -69783,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.29886827,8794 -69795,Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07736128,22529 -69808,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1Br,0,0.18868999,14752 -69827,CN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1,0,0.18569359,14966 -69839,O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1,0,0.37383652,6241 -69852,CC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cn3)n2)c1,0,0.6138294,1949 -69874,COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.11976562,19843 -69886,Nc1nc(-c2cccc(F)c2)cs1,0,0.3203208,7969 -69887,Cc1ccccc1C(=O)N/N=C1\SCC(=O)N1Cc1ccco1,0,0.20484976,13584 -69895,COc1ccc2cc(Br)ccc2c1CC(=O)N(C)C,0,0.3947199,5685 -69916,O=C(Cc1ccc(Br)cc1)N(Cc1ccccc1)c1ccccn1,0,0.4012788,5512 -69926,Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl,0,0.30703905,8481 -69949,CSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.5908995,2232 -69981,Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.28244695,9461 -69992,CCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1,0,0.35942528,6665 -69995,Cc1ccc(OCCOCCN2CCCCC2)c([N+](=O)[O-])c1,0,0.28496042,9347 -70002,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S,0,0.22508712,12328 -70016,Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc(Cl)c1,0,0.6397864,1677 -70018,COC(=O)c1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.115363985,20194 -70027,COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.38975084,5820 -70046,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16462816,16445 -70075,Nc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(C(F)(F)F)c1,0,0.43241298,4770 -70077,Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1cccc(C(F)(F)F)c1,0,0.46375412,4102 -70084,Cc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)c1,0,0.3335651,7501 -70169,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.189202,14716 -70212,CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.55408776,2668 -70216,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.35820028,6699 -70219,COCC(=O)Nc1cc(Cl)ccc1C,0,0.19461407,14341 -70220,O=C(NNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.12444483,19489 -70240,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1,0,0.49688292,3509 -70256,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.074520215,22674 -70260,Cc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.94698197,17 -70271,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13256125,18903 -70276,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cccs2)c1,0,0.21284182,13085 -70280,CC(=O)c1c(-c2ccccc2)c2ccccc2[nH]c1=O,0,0.5991374,2124 -70292,Cc1cc(C)c(NC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.28766057,9232 -70303,CN(C)CCn1cnc2ccccc21,0,0.17973362,15354 -70321,O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1,0,0.74505866,740 -70330,COC(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc([N+](=O)[O-])c1,0,0.23667587,11655 -70393,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.057131436,23216 -70399,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.30837342,8431 -70432,COc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O,0,0.09305628,21717 -70463,O=C(NCCCn1ccnc1)c1cc(-c2ccccc2)on1,0,0.24579045,11192 -70465,Nc1ccc(Cc2ccc(N)c(O)c2)cc1O,0,0.6443623,1629 -70469,CCOC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12,0,0.5217421,3111 -70478,COc1ccc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C(=O)O,0,0.47822016,3844 -70488,Cc1nnc(Nc2ccc(C(=O)O)cc2)[nH]c1=O,0,0.1090737,20636 -70496,Cc1[nH]n(-c2ccccc2)c(=O)c1N=O,0,0.20112588,13849 -70502,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.3056975,8533 -70512,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(OC)c1OC,0,0.44608146,4486 -70516,Nc1nnc(/C=C/c2ccccc2)s1,0,0.50519484,3347 -70526,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccco1,0,0.13437851,18789 -70541,CCC(CO)NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.24620938,11165 -70569,CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.3352115,7440 -70582,COc1cccc(CNn2cnnc2)c1O,0,0.12377446,19542 -70593,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,0,0.62721205,1819 -70630,COc1ccc2[nH]c3c(=S)nc[nH]c3c2c1,0,0.3862487,5912 -70637,CC(C)CNC(=O)C(=O)NNC(=O)c1ccco1,0,0.10944229,20611 -70646,NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.2655364,10237 -70652,O=C1CC(Sc2ncccc2C(=O)O)C(=O)N1,0,0.103474826,21017 -70657,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18968657,14684 -70675,CCOc1cccc(C(=O)NCc2ccccc2)c1,0,0.19425987,14366 -70683,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.14239772,18158 -70684,COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccccc1,0,0.5000672,3432 -70701,CSC1=C(C#N)C(c2ccncc2)C(C(=O)Nc2ccccc2)=C(C)N1,0,0.56483495,2537 -70707,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1,0,0.11580847,20161 -70736,Oc1ccc(Cl)cc1CNn1cnnc1,0,0.1361429,18637 -70743,Cc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1,0,0.28268558,9451 -70754,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccccc3F)C2)cc1,0,0.46615043,4058 -70772,Cc1occc1C(=O)NNC(=O)c1ccccc1C(=O)O,0,0.107251264,20755 -70800,CC(=O)Nc1nnc(COc2ccccc2)s1,0,0.15493503,17189 -70803,COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)c1,1,0.8797022,117 -70811,O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1,0,0.7148607,954 -70812,CN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21,0,0.2516229,10904 -70816,COc1ccc(CCNC(=O)CSc2nccc(=O)[nH]2)cc1OC,0,0.07352871,22716 -70818,CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.29464173,8944 -70819,CC(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.23776263,11594 -70835,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.5356508,2909 -70840,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1ccc(S(N)(=O)=O)cc1,0,0.248847,11046 -70870,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)ccc1Cl,0,0.11892163,19909 -70886,NC1=NN=C(N2N=C(c3ccccc3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.6706629,1346 -70900,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1,0,0.25197843,10884 -70904,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl,0,0.31466395,8169 -70908,Nc1nc(-c2ccco2)nn1S(=O)(=O)c1ccccc1,0,0.28310484,9432 -70919,CCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.23221256,11922 -70924,Nc1ccc(Br)cc1-c1nc2ccccc2[nH]c1=O,0,0.72368586,896 -70933,Cc1nc2ncccn2c1-c1csc(Nc2ccc(O)cc2)n1,0,0.59963936,2116 -70938,COC(=O)c1c(NC(=O)CCC(=O)O)sc(Cc2ccccc2)c1C,0,0.3223402,7892 -70954,CCCCn1c(=N)n(CC(O)c2ccccc2)c2ccccc21,0,0.44004524,4605 -70962,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(C)c1,0,0.14158578,18221 -70968,CSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1,0,0.44831085,4444 -71027,COc1ccc(CC(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.19793418,14082 -71038,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.24119018,11430 -71042,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O,0,0.290804,9090 -71043,Oc1ccc(Cl)cc1C=Nc1ccc(Br)cc1,0,0.63225734,1773 -71046,Brc1cccc(CNCCCN2CCOCC2)c1,0,0.18610412,14936 -71058,O=S(=O)(c1cccs1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.29395175,8969 -71071,Cc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.39222825,5761 -71073,Cc1ccc2nc(N/N=C/c3ccco3)cc(C)c2c1,1,0.6528834,1529 -71077,COP(=O)(OC)C(NC(C)=O)C(Cl)(Cl)Cl,0,0.35045844,6955 -71096,COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)cc1,0,0.5190304,3154 -71099,CC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.26987702,10030 -71100,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.28335938,9423 -71103,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.10147409,21177 -71128,CC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(F)cc2F)c(=O)c2sccc21,0,0.23737298,11617 -71153,O=C(c1ccc(Cl)cc1)N1CCn2c1nc1ccccc12,0,0.41865015,5107 -71154,Cc1ccc(CN2C3=NCCN3c3ccccc32)cc1,0,0.43414617,4728 -71173,COCCN1C=C(C(=O)OC)C(c2ccc(Cl)cc2)C(C(=O)OC)=C1,1,0.6631812,1417 -71189,Cc1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.108695544,20669 -71216,COc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.41200322,5255 -71226,CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.12407668,19516 -71231,COc1ccc(CCNC(=O)c2ccc(SC)cc2OC)cc1,0,0.30396074,8605 -71233,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccccc1Cl,0,0.5607289,2593 -71247,CC(C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.1548214,17198 -71249,Cc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.13195291,18953 -71279,Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1,0,0.26233828,10385 -71281,CCc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1,0,0.25742438,10623 -71291,CN1C(=O)/C(=N/OC(=O)c2ccccc2Br)c2ccccc21,0,0.45979437,4182 -71340,COc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1,0,0.17831571,15442 -71348,Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,1,0.41666532,5151 -71351,Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1,0,0.23252605,11901 -71355,COc1ccc(-c2nc3ccccc3s2)cc1NC(C)=O,0,0.6868856,1183 -71364,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccccc1F,0,0.6099715,1995 -71382,O=C1C(=O)N(CCN2CCOCC2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1,0,0.13179654,18964 -71394,Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl,0,0.22622131,12267 -71404,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(F)cc1,0,0.15087321,17519 -71424,CSC1=NCCN1S(=O)(=O)c1ccccc1,0,0.14749408,17791 -71431,O=C(O)CCC(=O)N1CCCC1,0,0.08416623,22243 -71432,CCc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.34299555,7197 -71439,COc1ccc(N(C(C)C(=O)N/N=C/c2cccnc2)S(C)(=O)=O)cc1,0,0.18659063,14904 -71464,CCc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.5603184,2596 -71485,COc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.3593778,6668 -71486,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.23987988,11489 -71491,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14214621,18178 -71513,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OC,0,0.037870858,23426 -71516,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.16449673,16458 -71517,COc1ccc(S(=O)(=O)CCC(=O)Nc2cc(C)ccc2OC)cc1,0,0.1794926,15372 -71532,COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1,0,0.38578105,5920 -71537,COCCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1,0,0.34304374,7195 -71542,CCOc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.13012457,19094 -71552,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.08961769,21947 -71560,Cc1ccc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)cc1,0,0.26772898,10128 -71582,CCC(c1nnnn1C1CCCC1)N1CCN(c2cccc(OC)c2)CC1,0,0.105855554,20857 -71605,CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1,0,0.14721254,17817 -71606,CC(C)(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.21513161,12936 -71609,CN(C)/C=C(\C=[N+](C)C)c1[nH]ncc1[N+](=O)[O-],0,0.5131305,3240 -71614,O=C(CSc1ccc(Cl)cc1)N1CCCC1,0,0.19244312,14496 -71626,CCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.09537877,21563 -71631,CCOC(=O)CSc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-],0,0.24389692,11288 -71641,Cn1c(=O)c2c(ncn2CCc2ccccc2)n(C)c1=O,0,0.22658595,12238 -71643,CC(C)(C)CC(C)(C)NC(=O)c1ccccc1,0,0.18615055,14932 -71653,COc1cc(C=O)ccc1OC(=O)c1ccc(C(C)C)cc1,0,0.6358455,1731 -71657,COC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,0,0.59812707,2141 -71668,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.26920557,10067 -71682,CSC1=NCCN1S(=O)(=O)c1ccc(C)cc1,0,0.17571856,15616 -71690,O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12,0,0.30911434,8396 -71697,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.19218786,14508 -71708,CCc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.57239157,2451 -71719,CC1CC(C)CN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1,0,0.09008266,21917 -71727,CC(C)(C)NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.2074746,13403 -71733,Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1,0,0.39312768,5728 -71737,OCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.42929235,4849 -71752,CCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14841712,17724 -71760,O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1,0,0.46741962,4034 -71806,Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C,0,0.2431131,11315 -71815,CCN(CC)c1ccc(/C=N/N=C(N)N)c(O)c1,1,0.6585193,1468 -71819,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1,0,0.092851,21729 -71821,CCc1ccc(Nc2nnc(SCC(=O)NC(=O)c3cccn3C)s2)cc1,1,0.28928417,9153 -71833,COc1cc(NC(=S)N2CCN(CCO)CC2)c(OC)cc1Cl,0,0.24452141,11252 -71857,COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1,0,0.34291053,7201 -71860,COc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)cc1,0,0.8602685,179 -71880,COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1,1,0.6361884,1724 -71896,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O,0,0.76093405,644 -71906,O=C(CSc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12,0,0.6351147,1741 -71918,O=C(COC(=O)c1ccc(F)cc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1341227,18800 -71926,Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl,0,0.19282502,14466 -71985,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.21805333,12757 -72017,CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2ccccc2)n1,0,0.43948397,4620 -72019,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OCC#N,0,0.43228555,4774 -72023,Cc1cccc2nc(-c3cccnc3)c(Nc3ccccc3)n12,0,0.77860534,541 -72026,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCCc1ccc(Cl)cc1,0,0.31985894,7985 -72028,Cc1cc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc12,0,0.21048342,13211 -72041,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)sc2n1,0,0.9255317,39 -72054,Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1,0,0.15654734,17063 -72056,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC2CCCC2)cc1,1,0.16658498,16290 -72057,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.19566007,14254 -72073,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12,1,0.92769647,35 -72086,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)c(C)cc1c32,0,0.71426517,960 -72098,COc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1,0,0.4630381,4117 -72132,C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.39241773,5754 -72143,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.40463883,5438 -72154,O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1,0,0.13294408,18885 -72157,CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.39256614,5750 -72158,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.24728899,11118 -72172,O=[N+]([O-])c1ccc(N2CCN(CCOCCO)CC2)c([N+](=O)[O-])c1,0,0.24095081,11436 -72238,NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1,0,0.064606085,23030 -72242,CC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1,0,0.2696355,10042 -72252,Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1,0,0.22971411,12058 -72287,CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O,0,0.52056783,3128 -72299,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.24124834,11422 -72306,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)o1,0,0.16422601,16480 -72336,Cc1ccc2nc(NCCC(=O)O)nc(-c3ccccc3)c2c1,0,0.71179724,978 -72348,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17524782,15643 -72353,CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1,0,0.6008566,2096 -72355,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.2211896,12562 -72357,COc1cccc(NC(=S)NCCc2ccccn2)c1,0,0.17698793,15533 -72363,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccccc3)C2=O)C1,0,0.09632629,21507 -72369,CC(C)c1ccc(CNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.63433516,1748 -72371,O=c1oc2ccccc2cc1-c1ccccc1,0,0.63686496,1714 -72374,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3cccc(F)c3)CC2)cc1,0,0.41178867,5265 -72383,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)OC,0,0.17085373,15961 -72386,COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccco1,0,0.47177264,3951 -72413,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1F,0,0.24453293,11250 -72420,O=C(COc1ccccc1)NC1CCSC1=O,0,0.12030257,19803 -72421,CCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1,0,0.47251576,3936 -72438,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,0,0.2856117,9316 -72441,S=C(Nc1ccccc1Cl)N1CCCC1,0,0.1751002,15653 -72475,O=C(Oc1ccc(C(=S)N2CCC(O)CC2)cc1)c1ccc(Cl)cc1,0,0.34470516,7130 -72479,O=C1CC2OCC=C3CN4CCC56c7cc([N+](=O)[O-])ccc7N1C5C2C3CC46,0,0.19371462,14414 -72517,CC(NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.17926505,15386 -72521,Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)n1,0,0.47792858,3850 -72537,COc1ccccc1NC(=O)c1cc(C)nc2ccccc12,0,0.59916186,2123 -72557,Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1,0,0.6142081,1947 -72571,COc1ccccc1N1CCN(/N=C/c2ccc(OC)c(OC)c2OC)CC1,0,0.47408035,3907 -72577,Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.2584878,10563 -72580,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1,0,0.19911508,14001 -72604,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1C,0,0.20363213,13670 -72607,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1O,0,0.13975434,18364 -72633,NS(=O)(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.17388524,15749 -72635,O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1,0,0.18839222,14773 -72636,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCOCC1,0,0.15275264,17366 -72656,CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.2476889,11093 -72696,COc1ccccc1NS(=O)(=O)c1ccc(C(N)=O)cc1,0,0.20098868,13862 -72700,CCOc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1,0,0.123567045,19562 -72724,Cc1ccc(CNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1,0,0.14062108,18299 -72738,CNS(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.26854882,10094 -72739,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.1381278,18483 -72744,CC(C)Cc1ccc(-c2cc(=O)[nH][nH]2)cc1,0,0.32088718,7954 -72745,O=C(O)c1ccc(-c2nnn(Cc3cccc(C(F)(F)F)c3)n2)cc1,0,0.26300135,10360 -72765,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N(C)C)cc1,0,0.23388726,11808 -72793,Cc1cc(C)nc(NCCC(=O)O)n1,0,0.11661499,20098 -72794,NS(=O)(=O)c1ccc(CNC(=O)c2csc3c2CCCC3)cc1,0,0.17671186,15549 -72808,O=C(O)c1ccccc1SCC(=O)N1CCOCC1,0,0.049088527,23339 -72837,Cc1ccc(C(=O)O)cc1NC(=O)CCc1ccccc1,0,0.12392318,19530 -72840,CNC(=O)COc1ccc(Cl)c2cccnc12,0,0.30882165,8408 -72847,Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1,0,0.1386795,18444 -72861,CCN(C(=N)N=C(N)N)c1ccccc1,0,0.17306615,15802 -72879,COc1ccc(Br)cc1C(=O)Nc1cccc2ncccc12,0,0.5651698,2533 -72884,Cc1cc(C)nc(N(C#N)Cc2cccc([N+](=O)[O-])c2)n1,0,0.40684062,5375 -72893,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1,0,0.27750012,9692 -72896,CC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.14519703,17958 -72898,COc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1,0,0.29629555,8880 -72913,CCCCN(CC)C(=O)c1ccc(Cl)cc1,0,0.21889241,12702 -72923,O=C1CC(NCC2CCCO2)C(=O)N1c1ccc(Cl)cc1,0,0.1666375,16280 -72932,CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.54990125,2715 -72952,CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C)c1,0,0.2718772,9935 -72967,CCCCNC(=O)N1c2ccccc2CC1C,0,0.120332226,19798 -72979,Cc1ccc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.27681366,9722 -72984,COc1cc(OC)c(C=O)c(OC(=O)N(C)C)c1,0,0.35172197,6910 -73010,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.08763879,22058 -73013,Nc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1,0,0.24051872,11460 -73015,O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(O)CO,0,0.3555665,6778 -73021,CCOc1cccc(OCCCCn2cnc3ccccc3c2=O)c1,0,0.47413442,3906 -73026,COc1ccccc1N1CCN(C(=O)COc2cccc(C)c2C)CC1,0,0.2979471,8824 -73030,CCC(C(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccccc1,0,0.34054896,7264 -73061,CCCN(CCC)C(=O)Cc1ccc(F)cc1,0,0.22283797,12456 -73069,Cc1nc(SCc2ccc(OCCC(C)C)cc2)n[nH]1,0,0.2123411,13120 -73081,Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,0,0.5862831,2300 -73090,COC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.2571535,10640 -73104,Cc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1,0,0.521767,3110 -73105,COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1,0,0.5721598,2456 -73107,Cc1cc(C)c(C#N)c(Oc2ccccc2Br)n1,0,0.6519745,1541 -73120,COc1ccccc1CC(=O)Nc1ccccc1-c1ccccc1,0,0.65550965,1502 -73135,Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.47001722,3984 -73139,Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.39141956,5773 -73143,O=c1c2ccccc2ncn1CCOCCOc1ccc([N+](=O)[O-])cc1,0,0.35666838,6750 -73154,CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.38010764,6068 -73186,COc1ccccc1NC(=O)Nc1ccc(C(N)=O)cc1,0,0.1953209,14290 -73194,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1,0,0.30955884,8382 -73200,CNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.38252082,6004 -73204,COC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.16873461,16137 -73218,CC(C)(O)C(=O)NNC(=S)NCc1ccco1,0,0.20775858,13383 -73219,CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.28285423,9448 -73226,S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.19271593,14472 -73231,CC(=O)N(C)c1ccc(NC(=S)NCC(C)C)cc1,0,0.26059225,10468 -73232,C=CCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-],0,0.25572303,10710 -73235,CC(C)c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.7589551,658 -73243,CCn1ccc(C(=O)Nc2ccccc2SC)n1,0,0.17685121,15541 -73245,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCCCC2)c1,0,0.12479592,19465 -73268,COc1ccc(NC(=O)c2cccnc2N2CCOCC2)cc1,0,0.1840335,15060 -73294,Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.36166593,6593 -73327,Cc1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)cc1,0,0.15237492,17396 -73329,N/C(=N\OC(=O)Cc1ccccc1)c1ccccc1Cl,0,0.3112776,8312 -73345,CS(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1Cl,0,0.15270148,17371 -73346,Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)nc1,0,0.36673632,6461 -73349,COCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.17038709,15994 -73354,COc1ccc(C(C)=O)cc1COc1ccc(F)cc1,0,0.32210043,7897 -73365,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2)cc1,0,0.1342483,18793 -73372,COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1,0,0.7311653,831 -73378,C=CCNC(=O)COc1c(C)ccc(C)c1C,0,0.19626145,14216 -73382,O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.14621367,17893 -73405,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1Cl,0,0.18872869,14748 -73407,COc1ccc(Cl)cc1N(C(C)C(=O)O)S(C)(=O)=O,0,0.24305208,11317 -73423,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,0,0.13072811,19052 -73424,COCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13758112,18532 -73425,CCCCOC(=O)c1cc(=O)[nH]c2ccc(C)cc12,0,0.24837156,11069 -73430,N=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.19315092,14443 -73443,CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(O)c(OCC)c3)CC2)CC1,0,0.13337043,18851 -73448,Cc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1,0,0.4875042,3690 -73488,Cc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1,0,0.45860755,4220 -73492,COc1ccc(CNC(=S)NCc2ccc(OC)cc2)cc1,0,0.4301215,4830 -73510,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,0,0.21715759,12816 -73537,O=C(CNC(=O)c1ccccc1)OCc1cccc(Br)c1,0,0.108812496,20658 -73546,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc3C2)c1OC,0,0.25504348,10742 -73549,Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1,1,0.73388743,810 -73569,COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.4589169,4212 -73571,CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)c1,0,0.2084589,13327 -73601,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1,0,0.60797304,2011 -73604,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1C,0,0.81761956,324 -73642,CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.42244112,5001 -73649,O=C(O)/C=C/C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.10717397,20762 -73668,O=C(NCCc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.2635067,10336 -73695,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.3019791,8688 -73706,COc1ccc(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1,0,0.35389793,6845 -73729,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.556215,2639 -73747,CCOC(=O)c1cc(NC(=O)Nc2ccccc2Cl)c(C)nc1C,0,0.4099576,5298 -73754,CCOc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.36628908,6476 -73760,COC(=O)c1ccccc1NC(=O)Nc1ccc(Br)cn1,0,0.25893417,10549 -73766,COc1ccccc1OCC(=O)NCc1nc(-c2ccccc2)no1,0,0.11320873,20336 -73770,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)O)cc1,0,0.28382275,9400 -73792,Cn1nnnc1NCc1cccc(Cl)c1,0,0.15166235,17456 -73812,Cc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.24746014,11106 -73845,COc1cc(OC)c(NC(=S)NCc2ccc(F)cc2)cc1Cl,0,0.45625195,4275 -73847,CCn1cc(Br)c(C(=O)Nc2nccs2)n1,0,0.22357906,12413 -73882,CC(=O)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.4268931,4902 -73897,COC(=O)c1ccc(N2CCCCC2)c(N)c1,0,0.27462888,9814 -73906,CC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,0,0.24539135,11206 -73913,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1C,0,0.23774227,11596 -73923,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.13897663,18417 -73927,COc1ccc(-c2noc(-c3cccnc3)n2)cc1OC,0,0.1824101,15164 -73931,Cc1ccccc1C(=O)NCC(=O)Nc1ccccc1C(F)(F)F,0,0.12503956,19445 -73939,O=C(c1ccccc1F)N1CCN=C1c1ccccc1,0,0.3004337,8742 -73950,COc1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.27701604,9712 -73962,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl,0,0.2419649,11378 -73977,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,0,0.2516425,10902 -74006,CCSCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.10549064,20874 -74019,Cc1cc(CNC(=O)COc2ccccc2F)c2ccccc2n1,0,0.5073609,3319 -74022,CCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C,0,0.11954044,19861 -74028,Cc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.16917962,16107 -74066,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(F)cc4)CC3)cc21,0,0.20830108,13337 -74114,CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,0,0.20454803,13605 -74115,Cc1ccc(C(=O)NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br,0,0.10003092,21267 -74125,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.32176152,7918 -74150,COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.30211622,8682 -74162,CCOC(=O)CCC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br,0,0.15175526,17446 -74172,Cc1c(NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-],0,0.16478993,16434 -74175,CC(C)(C)NC(=O)COc1ccc(CNCCc2ccccc2)cc1,0,0.3930732,5729 -74203,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.22156192,12536 -74211,CCOc1ccccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.19036956,14631 -74212,CCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3904782,5798 -74227,O=C(CCC(=O)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.11077482,20517 -74256,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)cc1,0,0.566694,2515 -74258,CCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.31449273,8179 -74266,Cc1ccccc1Cn1ccc(NC(=O)c2nn3cccnc3c2Cl)n1,0,0.4101679,5293 -74267,O=C(CN1CCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.16060388,16745 -74271,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Br)n1,0,0.4280531,4883 -74283,CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.18693775,14885 -74311,Cc1ccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)cc1,0,0.09537106,21565 -74318,CC(C)(C)CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.1720767,15879 -74335,COC(=O)Cc1ccc(NC(=S)NCc2ccco2)cc1,0,0.2415697,11404 -74338,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1,0,0.19346546,14427 -74351,CCOc1cc(CNCC(C)C)c(Cl)cc1OCC(=O)Nc1ccccc1,0,0.4556618,4291 -74358,COc1ccc(-c2nnc(SC)o2)c(OC)c1,0,0.21870159,12717 -74360,Cc1ccc(C)c(NC(=O)c2ccccc2NC(=O)C2CCCO2)c1,0,0.30499977,8559 -74366,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1ccc(Cl)cc1,0,0.12791105,19243 -74399,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccccn1,0,0.15301667,17339 -74418,CCN(CC)c1ccc(CNCc2cccs2)cc1,0,0.4803257,3807 -74430,CCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1,0,0.15199022,17427 -74431,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,0,0.39504927,5674 -74445,CCSCc1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1C,0,0.11313394,20343 -74448,COc1ccc(Cl)cc1NC(=S)NCCO,0,0.20659426,13456 -74450,CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,0,0.35383224,6847 -74469,Cc1cc2ccccn2c1C(=O)Nc1ccccc1,0,0.37934446,6086 -74500,CCCCc1n[nH]c(=S)n1Cc1ccccc1,0,0.20484836,13585 -74507,COc1ccc(NC(=O)Nc2ccc(F)cc2)c(C)c1,0,0.28130037,9498 -74512,COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.2085241,13322 -74514,CCCNC(=O)NC1CCCc2ccccc21,0,0.15040949,17549 -74526,CCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1,0,0.48979327,3647 -74528,CCCN(CC1CC1)C(=S)Nc1ccccc1F,0,0.2276513,12167 -74541,COc1ccccc1NC(=O)Nc1cc(F)ccc1F,0,0.30473053,8572 -74569,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.23624009,11684 -74590,CCNCc1cc([N+](=O)[O-])ccc1OCC,0,0.23055515,12021 -74599,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1,0,0.34889123,7008 -74625,CC(C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.32798442,7690 -74646,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc(Br)c1,0,0.3187854,8023 -74650,CC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1,0,0.1067161,20791 -74662,CC(O)CNCCOc1ccccc1-c1ccccc1,0,0.35423547,6829 -74668,OC1CCCN(C(=S)NCc2ccccc2)C1,0,0.151036,17508 -74672,COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1,0,0.38985187,5819 -74693,NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.13771886,18516 -74703,O=C(CSc1ccccc1)N/N=C/c1ccccc1O,0,0.31281886,8246 -74729,Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c2c1,1,0.83005345,271 -74736,CCC(CC)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.16341054,16547 -74743,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1,1,0.81967956,314 -74744,CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.2296587,12060 -74748,CC1CCc2c(C(=O)NCc3ccco3)csc2C1,0,0.22650732,12244 -74773,Fc1ccc(NC(=S)Nc2cccnc2)c(F)c1F,0,0.326018,7760 -74783,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(F)cc1,0,0.49812248,3474 -74788,Cc1cc(OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.080936834,22379 -74804,COCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1,0,0.2502312,10976 -74838,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)O)cc1OC,0,0.14212914,18180 -74894,CCNC(=S)N1CCCC(C(N)=O)C1,0,0.11973596,19845 -74903,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1Cl,0,0.4913539,3616 -74915,Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C,0,0.8118499,356 -74920,COc1ccc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.06773416,22920 -74944,O=C(NCCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1,0,0.56565934,2524 -74956,COc1cc(NC(=O)COc2ccccc2Cl)ccc1NC(=O)C(C)C,0,0.19955756,13970 -74981,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.12414171,19511 -75024,CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.10151714,21172 -75037,Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O,0,0.20580305,13513 -75085,COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1,0,0.6878372,1174 -75099,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)c1ccccc1,0,0.3158466,8122 -75102,CSc1ccc(CNCCN2CCOCC2)cc1,0,0.17492497,15671 -75106,CCOCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.116532154,20105 -75118,COc1ccccc1NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.48816592,3672 -75137,CCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC,1,0.47299233,3927 -75160,Cc1ccc(NC(=O)CCC(=O)NNC(=O)C(C)(C)C)c(C)c1,0,0.11523365,20212 -75202,COc1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)c1,0,0.8783742,122 -75205,Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C,0,0.28510237,9338 -75214,CC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.13220133,18935 -75225,Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1,0,0.66275823,1427 -75227,COc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1,0,0.34033784,7273 -75229,CCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1,0,0.67288226,1319 -75254,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN(C)C)cc1,0,0.11662794,20097 -75266,COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1OC,0,0.2601542,10490 -75268,CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.21341518,13048 -75280,CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.38001662,6072 -75296,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.34476143,7128 -75300,CC(=O)c1cccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.34343866,7180 -75308,C=CCOc1ccccc1CNCc1ccc(F)cc1,0,0.38769662,5879 -75344,CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1,0,0.15681414,17043 -75363,CSc1ccccc1C(=O)NCc1ccc(F)cc1,0,0.20676748,13444 -75367,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.13633186,18622 -75370,CN(C)CCOc1cccc(Br)c1,0,0.27747536,9695 -75377,COC(=O)c1sccc1NC(=O)Nc1ccccc1F,0,0.23220937,11923 -75388,CCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2,0,0.6708479,1343 -75391,Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccco1,0,0.13739865,18544 -75407,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCC(=O)O)cc1,0,0.28917927,9158 -75457,O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCCC1,0,0.19695175,14154 -75464,COc1cc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O,0,0.32178238,7916 -75467,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.12273578,19618 -75473,COc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1,0,0.087778226,22045 -75511,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.25034884,10968 -75524,CC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F,0,0.0866031,22114 -75525,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1OC,0,0.34615174,7090 -75564,Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O,0,0.4730032,3926 -75586,Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1F,0,0.29947782,8775 -75591,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc12,0,0.7147506,956 -75627,COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Br)cc2)cc1,0,0.09092799,21854 -75628,O=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1,0,0.16126718,16698 -75630,Cc1cc(NCCc2ccc(Cl)cc2)n2ncnc2n1,0,0.31036502,8354 -75641,COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1,0,0.54190093,2821 -75657,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.16799001,16181 -75676,Cc1ccc(CNC(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.15488833,17193 -75682,COc1ccc(OCCSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)cc1,0,0.25998566,10500 -75704,COC(=O)c1ccccc1NC(=O)C(=O)NCc1ccncc1,0,0.13633533,18621 -75712,COc1ccc(C(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)cc1Br,0,0.3291363,7640 -75714,Cc1c(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.16919404,16105 -75722,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.2075249,13399 -75738,CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,0,0.15840268,16919 -75744,CCc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1,0,0.44512895,4504 -75759,O=C(CSc1ccccc1)NCCCc1ccccc1,0,0.25933865,10528 -75808,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.06482389,23024 -75834,CCOc1cc(C=O)cc(Br)c1OCC(=O)NCCc1ccccc1,0,0.3197786,7991 -75849,COc1cccc(OC)c1C(=O)NC(=S)N1CCOCC1,0,0.067691565,22924 -75863,CC(NC(=O)Nc1ccc(Cl)cc1)C1CCCO1,0,0.18349954,15093 -75885,COc1ccc(CCNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1OC,1,0.50329137,3378 -75898,COc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC,0,0.41229576,5245 -75900,O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.61521125,1935 -75903,O=C(NCC(O)CN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.114424616,20262 -75911,CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.44114757,4580 -75914,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccncc1,0,0.21169281,13149 -75920,CC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O,0,0.108573,20679 -75938,CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.15299621,17341 -75945,COc1ccc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)cc1,0,0.37312388,6259 -75946,O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccccc1Cl,0,0.07281471,22750 -75973,CCN1C(=O)C(O)(CC(=O)C(C)(C)C)c2cc(Br)ccc21,0,0.23381521,11813 -75976,Cc1cc(C)c(OCCN2CC(C)OC(C)C2)c(Br)c1,0,0.33615163,7415 -75999,Fc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1,0,0.22169927,12522 -76021,COc1ccccc1CCNCc1ccc(OC)c(OC)c1OC,0,0.39671996,5622 -76025,O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1,0,0.19425786,14367 -76044,Cc1nc(Nc2ccccc2)sc1C,0,0.39488748,5681 -76053,Cc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1,0,0.4973341,3491 -76062,CCOc1ccc(-c2cn3ccccc3n2)cc1,0,0.4500614,4407 -76065,CCOC(=O)c1cccc(NC(=O)Nc2ccc(OCC)cc2)c1,0,0.3167947,8083 -76076,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.19028701,14639 -76088,Cc1scc(C(=O)NNC(=O)CCC(=O)O)c1C,0,0.11391247,20295 -76094,COc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccc(F)cc2)c1,0,0.1524556,17389 -76108,CCOC(=O)c1cnc2c([N+](=O)[O-])cnn2c1C,0,0.20033003,13911 -76132,COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1,0,0.43982333,4613 -76170,COc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1,0,0.3357179,7428 -76181,CCOc1ccc(Cl)cc1/C=N/NC(N)=O,0,0.2839683,9393 -76187,CN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1,0,0.15557665,17145 -76193,COC(=O)c1ccccc1NC(=O)c1ccnn1C,0,0.13447623,18777 -76227,COc1cc(CO)cc(Br)c1OCC(=O)Nc1cccc2ccccc12,0,0.73502266,801 -76260,O=C(c1ccccc1Cl)N(Cc1ccccc1F)N1C(=O)CCCC1=O,0,0.16808029,16178 -76290,O=C(O)CCC(=O)NNC(=O)COc1cccc(Cl)c1,0,0.09546918,21559 -76292,COc1cccc(-n2cnc3sc(C)cc3c2=O)c1,0,0.44046488,4598 -76301,COc1cccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)c1,0,0.34636113,7080 -76307,Cc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1,0,0.23760273,11605 -76339,CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.083889596,22256 -76348,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.10311407,21043 -76367,Cc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.5386513,2861 -76384,CC(=O)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)cc1,0,0.19661579,14184 -76424,COC(=O)c1ccccc1NC(=O)Nc1cc(C)ccn1,0,0.21202196,13136 -76430,O=C(O)Cc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1,0,0.283004,9440 -76432,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2cccs2)cc1,0,0.27869987,9633 -76452,COc1ccc(Cl)cc1NC(=O)NC(C)C(C)(C)C,0,0.25246525,10863 -76454,CCCN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1,0,0.20193896,13786 -76456,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S,0,0.2905127,9100 -76457,O=C(O)CCC(=O)NNC(=O)COc1ccc(Cl)cc1Cl,0,0.1314346,18997 -76473,CNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.25113684,10929 -76477,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(C(=O)O)C(C)C,0,0.15801752,16949 -76478,CC(C)(C)CC(C)(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2,0,0.49361572,3572 -76481,CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.20279892,13729 -76496,CCN(CC)CC(=O)NCC1(c2ccccc2)CCCC1,0,0.18705265,14877 -76499,Cc1cccnc1NC(=O)Cn1nc([N+](=O)[O-])cc1C,0,0.15135396,17481 -76502,Cc1nn(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl,0,0.06520528,23012 -76508,CCCN(CCC)C(=O)Nc1ccc(F)cc1F,0,0.18826985,14779 -76512,CCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1,0,0.1042527,20964 -76540,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(O)CC1,0,0.2597478,10507 -76571,CCOCCCNCC(=O)NCC1CCCCC1,0,0.15124027,17488 -76572,O=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1,0,0.11285261,20372 -76585,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1,0,0.27411047,9842 -76628,CC1CC(C)CN(C(=O)Nc2ccccc2F)C1,0,0.12586457,19374 -76636,S=c1[nH]ncn1NCc1ccc(Cl)cc1Cl,0,0.24146667,11411 -76648,COc1ccc(OC(C)C(=O)Nc2cccc(F)c2)cc1,0,0.27457985,9819 -76657,O=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCS2,0,0.33277828,7530 -76682,CCOc1ccc(N(Cc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1,0,0.6231516,1858 -76686,CCC(C)Nc1cc(C)nc2ncnn12,0,0.092567146,21747 -76688,CCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1,1,0.2329959,11875 -76692,CCOc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1,0,0.25088832,10937 -76715,COc1cc(SC)ccc1C(=O)Nc1c(C)cccc1C,0,0.3722398,6292 -76723,CCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.40255076,5483 -76728,COc1ccccc1NC(=O)NCc1ccccc1F,0,0.20595007,13505 -76738,C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.32640755,7750 -76761,COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.44902915,4428 -76772,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.20520993,13559 -76796,C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c1O,0,0.61529666,1934 -76833,Cc1c(CN2CCCC(C)C2)c(O)n(CCO)c(=O)c1C#N,0,0.45674342,4256 -76835,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.19016609,14647 -76841,CCCCC(CC(O)COCCC)c1n[nH]c(=S)n1-c1ccccc1,0,0.20317098,13702 -76850,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.07792568,22509 -76876,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.34317544,7187 -76881,COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O,0,0.7040785,1037 -76891,CC(NC(=O)Nc1ccccc1F)C(C)(C)C,0,0.18613641,14933 -76904,Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)nc1,0,0.34267318,7209 -76915,O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl,0,0.33931193,7304 -76920,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccs1,0,0.34596398,7098 -76928,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1oc(C(C)(C)C)cc1C,0,0.42907023,4855 -76930,CC(=O)NC(=S)Nc1ccccc1N1CCCCC1,0,0.33004597,7615 -76936,CC(O)c1cccc(NC(=O)CCCc2ccccc2)c1,0,0.17974791,15352 -76938,COc1ccc(NC(=O)Nc2ccon2)c(OC)c1,0,0.22459213,12351 -76940,CCc1cc2ccccc2nc1Cl,0,0.31435764,8185 -76947,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.16556077,16368 -76964,CCCCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.12247044,19630 -76968,COc1ccccc1OCCCC(=O)Nc1nccs1,0,0.16070499,16737 -76969,COc1ccc(Cl)cc1NC(=S)NCCN1CCOCC1,1,0.16269515,16601 -76993,CC1CCCCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.49135345,3617 -76999,COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1,0,0.37438393,6227 -77011,CCCCn1c(-c2sccc2C)n[nH]c1=S,0,0.24918382,11026 -77022,O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1,0,0.40449148,5442 -77049,O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1,0,0.42607445,4919 -77052,CCCNC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.16165097,16677 -77054,CCOc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1,0,0.41608202,5167 -77056,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)O,0,0.13156818,18985 -77072,CC(=O)c1ccc(NC(=S)NCCc2cccc(Cl)c2)cc1,0,0.38156357,6034 -77094,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.07427392,22683 -77109,Cc1sc(NC(=O)CSc2nc(O)cc(=O)[nH]2)nc1-c1ccccc1,0,0.63022834,1790 -77113,COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)c1,0,0.3194613,8001 -77128,FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1,0,0.22552946,12310 -77132,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCOCC1,0,0.09989364,21277 -77147,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.2699031,10026 -77158,O=C(NCCc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.1459337,17909 -77165,Cc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)no1,0,0.086051986,22134 -77169,CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.36699536,6450 -77179,CCN1CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1,1,0.20645975,13466 -77181,O=C(Nc1ccc(F)c(Cl)c1)NC1CC1,0,0.19265997,14478 -77185,CCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.14455783,18000 -77188,CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2658953,10217 -77202,COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1,0,0.64352536,1635 -77212,COc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1OC,0,0.45220855,4365 -77214,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1,0,0.092720024,21735 -77230,COc1cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.23631689,11676 -77263,O=C(O)C1(P(=O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1,0,0.40996963,5297 -77281,COc1ccc(NC(=O)NCc2ccco2)cc1OC,0,0.13889867,18422 -77306,C=CCc1cc2c(oc(=O)c3ccccc32)c(C)c1O,0,0.71373487,964 -77314,CCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.12443804,19491 -77334,CCOc1ccc(C(C)=O)cc1NC(=O)/C=C\C(=O)O,0,0.16401415,16501 -77337,COc1cc(Cl)cc(C=O)c1OCC(=O)O,0,0.3472432,7051 -77338,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)c1,0,0.19200674,14525 -77347,O=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1,0,0.33181962,7562 -77352,CC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.18557204,14977 -77368,CCn1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c2ccccc21,0,0.4632081,4113 -77389,Fc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.35889888,6681 -77419,CC(C)CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.24579936,11191 -77455,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCSCC1,0,0.27851394,9641 -77466,CCc1ccc(OCCCC(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.13976415,18361 -77468,COc1ccccc1C(=O)C1CCCN(Cc2cccc3nccnc23)C1,0,0.30552232,8538 -77513,COc1cc(NC(=S)NNC(=O)C(C)(C)O)cc(OC)c1,0,0.28916678,9159 -77514,CCCCCc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1,0,0.1371972,18564 -77552,Cc1ccc(NC(=O)COc2ccccc2C=O)cc1Cl,0,0.5049117,3350 -77565,Cc1cc2ncn(CC(C)C)c2cc1C,0,0.3055899,8537 -77607,FC(F)(F)c1cccc(Cc2noc(CN3CCSCC3)n2)c1,0,0.22533587,12321 -77619,O=C(O)c1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1,0,0.3548175,6797 -77627,COc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1,0,0.7255891,876 -77639,CCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.1725608,15844 -77642,CC(=O)NCCCNS(=O)(=O)c1ccc(C)cc1,0,0.08849541,22004 -77643,O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1,0,0.29184702,9046 -77648,Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCC(=O)O)C2=O)cc1,0,0.6841235,1212 -77656,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.25862062,10559 -77657,COc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1,0,0.6257067,1834 -77663,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.37054446,6339 -77708,COc1ccc(Cn2c(-c3ccc(OC)c(O)c3)nc3ccccc32)cc1O,0,0.8604717,178 -77719,CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.20600906,13500 -77734,COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.4124063,5244 -77800,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)c1,0,0.047819242,23354 -77838,Cc1ccsc1C(=O)C1CCCN(Cc2c(C)nn(C(C)C)c2C)C1,0,0.17603026,15586 -77844,CCOC(=O)C1(Cc2cccc(F)c2)CCN(CC(O)CO)CC1,0,0.20824106,13342 -77883,COCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1,0,0.54775655,2744 -77894,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccn2)C1,0,0.0959791,21529 -77943,COc1cccc(CN2CCN(C3CCN(c4cccc(C)c4C)CC3)CC2CCO)c1,0,0.4607785,4161 -77968,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)sc1C,0,0.15480001,17200 -77970,COc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccccc3Cl)n2)cc1,0,0.4559709,4280 -77973,COc1c(C)cc(C(=O)C2CCCN(C(=O)/C=C/c3ccccn3)C2)cc1C,0,0.61803514,1904 -77994,CC1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1,0,0.13862927,18447 -78003,O=C(CCc1nnc(COc2ccccc2)o1)NCc1ccccc1C(F)(F)F,0,0.22347148,12419 -78041,CC(=O)c1cccc(CN2CCN(Cc3ccccc3)C(CCO)C2)c1,0,0.30576485,8530 -78044,COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)cc1F,0,0.5448887,2787 -78073,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cccc(C(C)=O)c2)C1,0,0.25627616,10685 -78140,COc1ccc(CN2CCN(Cc3ccon3)CC2CCO)c(C)c1C,0,0.2412075,11427 -78191,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(N)nc2)CC1,0,0.25336018,10829 -78211,COc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1,0,0.23882686,11540 -78249,COc1ccc(-c2[nH]ncc2CN2CCCC(C(=O)c3ccc(OC)cc3OC)C2)cc1,0,0.5154367,3206 -78296,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnc(C)s2)CC1,0,0.20772034,13386 -78306,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2nc(C)cc2C)c1OC,0,0.08120299,22365 -78363,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2sccc2C)C1,0,0.3116119,8299 -78379,COc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)c1,0,0.064185835,23049 -78394,Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)n1,0,0.3182847,8036 -78418,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.12873259,19182 -78429,O=C(CCC1CCCN(Cc2cccc(Cl)c2)C1)NCc1ccccc1F,0,0.2333243,11847 -78453,Cc1cc(C)n(CCNc2nc3nonc3nc2N2CCCCC2)n1,0,0.26001796,10498 -78501,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCn1cccn1,0,0.06460045,23031 -78510,CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.2692882,10061 -78571,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1,0,0.1928779,14462 -78574,CCOC(=O)c1[nH]ncc1CN1CCN(Cc2ccccc2)C(CCO)C1,0,0.23292242,11880 -78579,COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)C(C)C,0,0.17919908,15391 -78601,Clc1ccccc1Cc1noc(CN2CCCCC2CCc2ccccn2)n1,0,0.13297921,18884 -78717,CC(C)(C)NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.0869152,22094 -78739,FC(F)(F)c1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1,0,0.19954695,13971 -78746,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2cc(CC)nn2C)C1,0,0.12860723,19191 -78802,C=CCOc1ccccc1CN1CCC(CO)(CCOc2ccccc2)CC1,0,0.3258593,7768 -78804,CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2F)no1,0,0.19710298,14140 -78808,CC(=O)Nc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,1,0.117454566,20017 -78812,CCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccoc2)cc1,0,0.09016845,21912 -78829,COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1Cc2ccccc2C1,0,0.16342434,16545 -78876,COc1ccccc1/C=C/CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.45399067,4331 -78958,Cc1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2CCO)cc1,0,0.4501349,4406 -78971,CC(=O)c1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cs1,0,0.36451286,6520 -79004,CSc1ncccc1C(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.08302351,22286 -79016,CCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.041455727,23404 -79042,Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(=O)n(C)n1,0,0.3755108,6195 -79058,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc4nccnc34)C2)cc1C,0,0.5688063,2490 -79082,CC(=O)c1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.28845653,9191 -79093,CSc1ccc(C(=O)C2CCCN(C(=O)Cc3nonc3C)C2)cc1,0,0.121200874,19732 -79098,COc1ccc(-c2nc(CN3CCCCC3c3cccnc3)c(C)o2)c(F)c1,0,0.4801059,3813 -79130,COC1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1,0,0.2801649,9558 -79154,CN(CCc1cn[nH]c1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.09516872,21583 -79215,Cc1nn(C)c(Cl)c1CN1CCCC(CO)(Cc2ccccc2)C1,0,0.26338574,10343 -79229,Cc1nnsc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.13088916,19041 -79259,C[C@@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)C[C@H](C)O1,0,0.10460264,20940 -79333,Cc1ccccc1CC1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1,0,0.5447095,2789 -79337,COc1cccc(CCc2nnc(CCC(=O)NCCc3cccc(C)n3)o2)c1,0,0.1796114,15359 -79350,CCN(Cc1ccncc1)C(=O)CCc1nnc(CCc2ccccc2OC)o1,0,0.10800711,20714 -79362,CCC(CC)N1CCN(CCc2ccccc2)C(CCO)C1,0,0.21294779,13078 -79367,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2OC)c(C)n1,0,0.7193479,926 -79401,COc1cccc(CN2CCN(Cc3c(C)nn(C(C)C)c3C)CC2CCO)c1,0,0.18732008,14852 -79402,Cc1c(CN2CCC(CO)(Cc3ccccc3)CC2)c2ccccc2n1C,0,0.5297214,2995 -79442,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.06596417,22984 -79515,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1OC,0,0.08807972,22027 -79557,CC#CC(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.23797092,11582 -79601,CCn1ccnc1CN(C)Cc1cn(C)nc1-c1ccccc1F,0,0.3561464,6760 -79620,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)nc(C)n1,0,0.29000148,9126 -79626,CCOc1ccc(CN2CCN(Cc3cn(CC)nc3C)CC2CCO)cc1,0,0.28403744,9391 -79678,CCc1ccc(CN(C)C(=O)CCc2nnc(COc3ccccc3)o2)cc1,0,0.1586104,16904 -79699,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.1202803,19805 -79703,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c(OC)c1,0,0.2869288,9270 -79708,Cc1ccc(CN2CCN(Cc3cn(C)nc3C)CC2CCO)o1,0,0.18786177,14815 -79748,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccccc1Cl,0,0.0991569,21328 -79752,C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.10851307,20686 -79779,CCn1ncc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)c1C,0,0.29247087,9022 -79783,CC(C)c1csc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)n1,0,0.35669398,6749 -79871,C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.06824953,22900 -79904,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3csnn3)C2)c1,0,0.120442666,19787 -79951,C=CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.090033926,21920 -79966,CCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1,0,0.5769077,2399 -79995,Cc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.1451567,17962 -79998,C/C=N/N(c1ccccc1)c1ccccc1,0,0.42889816,4859 -80002,CCC12CN3CC(CC)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.27044797,10005 -80003,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCC1,0,0.15564996,17142 -80010,COc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.11666218,20093 -80014,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.14333378,18095 -80021,CCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.16563316,16362 -80048,CC(C)n1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21,1,0.5558047,2648 -80053,O=C(O)/C(=C\c1cccs1)c1ccccc1,0,0.33083895,7591 -80061,CCC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1,0,0.26619428,10200 -80073,CC(C)(C)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.15312478,17335 -80074,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.13482912,18751 -80077,CC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.21183918,13143 -80141,COc1ccc(C)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)cc1,0,0.2428829,11329 -80146,Cc1ccc2c(c1)Oc1ccccc1C=C2C(=O)O,0,0.4194236,5082 -80151,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.21933731,12662 -80155,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.44299892,4549 -80156,COCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.43389723,4732 -80161,Cc1cc(C)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1,0,0.2219909,12500 -80177,CC(C)C(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.76067334,645 -80203,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccc(OC)c(O)c2)cc1,0,0.34194118,7225 -80212,Cc1c(N(CC(=O)O)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.12569432,19393 -80215,O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.2014537,13819 -80223,CCN(CC)NC(=O)Nc1ccccc1,0,0.3569381,6736 -80225,CC(=O)N/N=C/c1cc(C(C)C)cc(/C=N/NC(C)=O)c1O,1,0.6993136,1074 -80233,COc1ccccc1-c1nnc(SCC(=O)O)n1-c1ccccc1,0,0.12650634,19331 -80238,COc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.45769402,4233 -80243,CCc1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,0,0.70806265,1004 -80245,CN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.71232516,974 -80248,COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCN(C)CC2)cc1,0,0.42562088,4923 -80252,C=CCOc1ccc(/C=N/NC(C)=O)cc1OCC,0,0.26559514,10232 -80259,C=CCN=C1CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC,0,0.24737959,11112 -80274,COC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.226835,12216 -80306,COc1cc(SC)ccc1C(=O)Nc1ccc(Cl)cn1,0,0.4743912,3904 -80347,COc1cc(NC(=O)C(=O)NCCN(C)C)c(OC)cc1Cl,0,0.18244494,15161 -80355,CCn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccco1,0,0.12724462,19279 -80358,CCOC(=O)c1csc(N)n1,0,0.22512518,12326 -80367,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCc1ccccc1,0,0.15285785,17358 -80414,CCOC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.18590344,14951 -80423,Cc1cc(C)cc(NC(=O)CSc2ccccc2)c1,0,0.29114515,9076 -80440,S=c1[nH]nc(-c2ccccc2)c2ccccc12,0,0.53532946,2913 -80456,COc1cccc(C(=O)NNC(=O)C(=O)N2CCCCC2)c1,0,0.07985034,22425 -80499,Cc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)Nc3ccccc3F)cc2c1,0,0.404207,5451 -80508,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1,0,0.06608925,22980 -80519,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1386742,18445 -80520,Cc1nnc(SCC(=O)O)s1,0,0.07674157,22567 -80527,O=S(=O)(Nn1cnnc1)c1ccc(F)cc1,1,0.1330256,18877 -80529,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N=NN(C)C)cc2)cc1,0,0.22219145,12491 -80540,COCCCn1c(SCC(=O)NNC(=O)c2cccc(O)c2)nnc1-c1ccncc1,0,0.07655636,22580 -80542,O=C(O)CSc1ncnc2sc3c(c12)CCCC3,0,0.33440158,7474 -80578,Cn1c(/C(C#N)=C/c2cccc(O)c2)nc2ccccc21,0,0.7183804,940 -80582,CCC(=O)c1cn(CC(=O)O)c2ccccc12,0,0.21514176,12935 -80595,CCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2,0,0.3637596,6543 -80602,CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O,0,0.5609554,2588 -80618,COc1ccc(NC(=S)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.56528705,2532 -80663,COc1ccc(-c2nc3cccc(C)n3c2NCC2CCCO2)cc1O,0,0.7959815,450 -80681,Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccccc2O)cc1,0,0.29646334,8871 -80696,Cc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.07488424,22659 -80701,O=S(=O)(c1cc(Cl)ccc1Cl)n1ccnc1,0,0.36821818,6411 -80713,Cc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1C,0,0.29581562,8907 -80739,CCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1,0,0.6228221,1862 -80746,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O,0,0.7096296,992 -80759,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.116872825,20071 -80766,COCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.13443731,18785 -80775,Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(C)C)cc2c1,0,0.31595317,8114 -80791,COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.1254609,19418 -80822,O=C(O)c1ccc(N=C2SCC(=O)N2Cc2ccccc2)cc1,0,0.31381658,8206 -80827,O=C(c1ccccc1F)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.30638033,8506 -80828,O=C(O)/C=C/c1cccc2c1OCCO2,0,0.104909375,20918 -80841,O=C(O)CSCC(=O)N1CCCCC1,0,0.09396227,21664 -80869,O=C(O)C1=NN(c2ccccc2)C(=O)C1,0,0.07844555,22478 -80880,CC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.05883858,23179 -80891,CC1CCCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13673943,18593 -80921,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.21135199,13166 -80926,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.10631455,20816 -80937,COc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.052717917,23284 -80949,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCC(=O)O,0,0.11557325,20176 -80963,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,0,0.30570284,8532 -80967,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.09092166,21856 -80986,COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1,0,0.09191118,21793 -80988,CCC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.18483387,15022 -81003,O=C(N/N=C/c1ccc[nH]1)c1ccc(O)cc1,0,0.29066914,9094 -81014,Cc1cccc2cc(CN(Cc3cccnc3)C(=S)NCCCN(C)C)c(=O)[nH]c12,0,0.31943616,8004 -81018,Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.23773104,11597 -81026,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.2314535,11969 -81049,CC(C(=O)O)n1cnc2sc3c(c2c1=O)CCCC3,0,0.20430604,13629 -81051,CCOc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O,0,0.60610574,2035 -81061,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1,0,0.14293838,18121 -81078,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.14650229,17874 -81086,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1OC,0,0.12902382,19163 -81098,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1,0,0.63353974,1758 -81133,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2ccccc2C1,0,0.24828015,11074 -81140,Cc1ccc(C(=O)COc2ccc(C)cc2N2C(=O)CCCC2=O)cc1,0,0.2471018,11124 -81141,CN(C)CCCNC(=O)c1cc2sc3ccccc3c2s1,1,0.51863277,3159 -81178,O=C(Nc1ccccn1)c1csc2c1CCCC2,0,0.23346537,11837 -81187,O=C(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.25798866,10589 -81195,CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.44759443,4460 -81205,O=C(Cn1ccc([N+](=O)[O-])n1)c1ccccc1,0,0.20264305,13744 -81224,O=C(O)CCCCCCNC(=O)c1cncc(O)c1,0,0.14527072,17954 -81233,O=C(NCCCN1CCOCC1)c1sc2ccccc2c1Cl,0,0.22806107,12145 -81246,COc1ccc2cc(OC)c(C(=O)N3CCOCC3)cc2c1,0,0.1955409,14270 -81271,COc1ccccc1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.32734725,7713 -81272,O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.112505175,20394 -81288,CCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.15395696,17274 -81293,CCN(CC)C(=O)CSc1nc(C)cc(C)c1C#N,0,0.19894402,14020 -81305,O=S(=O)(c1ccc(Cl)s1)N1CCCCC1,0,0.20499912,13574 -81310,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.12723294,19282 -81318,C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccccc1,0,0.24212404,11362 -81337,COc1ccccc1-c1nnc(SC(C)C(=O)O)n1-c1ccccc1,0,0.13331495,18856 -81385,CCN(CC)CCn1c(N)nc2ccccc21,0,0.2338747,11809 -81394,CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12,0,0.4987086,3465 -81411,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.3131747,8235 -81415,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1,0,0.43433586,4725 -81435,Cc1occc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.63566816,1734 -81439,CC(=O)CC(=O)Nc1ccc(Cl)cn1,0,0.1256809,19395 -81444,O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccccc1F,0,0.349386,6991 -81480,CCc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.2180552,12756 -81487,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.16115016,16707 -81495,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1cccs1,0,0.15064175,17533 -81512,COC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1,0,0.18323651,15107 -81527,O=C(Nc1cccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.2700932,10018 -81533,CN1CCN(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.3573106,6723 -81546,CC(C)CSc1n[nH]c(N)n1,0,0.18803427,14793 -81547,O=[N+]([O-])c1ccc(OCCn2cnc3ccccc32)cc1,0,0.4165587,5155 -81558,Cc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.29298025,9002 -81562,CCCCOC(=O)C1CN(c2ccccc2)N=C1C(C)=O,0,0.15857793,16907 -81580,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1,0,0.2914466,9066 -81585,CC(=O)c1cc(C(C)=O)c(C)nc1C,0,0.21714279,12819 -81587,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1OC,0,0.11507395,20219 -81597,Cc1cc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.4572898,4244 -81604,Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1C,0,0.1150203,20222 -81612,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Br)cc1,0,0.12056858,19774 -81618,COc1ccccc1OCCn1cc(C(=O)O)c2ccccc21,0,0.14832683,17729 -81622,COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1O,0,0.43235326,4771 -81624,O=C(NCCc1ccccc1)c1n[nH]c(=O)c2ccccc12,0,0.21783458,12766 -81653,CCC(=O)OC1(c2ccccc2)C(C)CN(C)CC1C,0,0.19064637,14610 -81668,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C)n2)cc1,0,0.5340166,2935 -81677,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.10537349,20881 -81682,O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c2nonc12,0,0.29264545,9017 -81690,NNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.14242062,18156 -81695,CCOC(=O)Nc1n[nH]c(NC(=O)OCC)c1[N+](=O)[O-],0,0.15519376,17171 -81707,O=C(NCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl,0,0.30868405,8414 -81726,Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NC(C)C)CC2)cc1,0,0.1157139,20167 -81744,O=C(Nc1ccc(Cl)cn1)C1CC1,0,0.19727093,14130 -81759,CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)N(C)C1=S,0,0.49604997,3521 -81770,Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)[n+]1ccccc1,0,0.122863375,19608 -81791,COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.258135,10580 -81799,COc1ccc(N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.25447616,10773 -81802,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1O,0,0.30879337,8410 -81806,CC(=O)NC1=NN(C(C)=O)C(c2ccc(F)cc2)S1,0,0.16087824,16728 -81811,Cc1cccc[n+]1CC(=O)N1c2ccccc2Sc2ccccc21,0,0.57118654,2463 -81818,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C,0,0.31346658,8225 -81826,Cc1cccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)c1,0,0.46913067,4000 -81827,CCCCN(CC(=O)NCCOC)C(=O)Cn1nnc2ccccc21,0,0.06570114,22993 -81831,C=CCSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.30155918,8700 -81865,CCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.12554161,19406 -81873,COC(=O)c1ccccc1-c1ccc(C=O)o1,0,0.52981365,2993 -81879,CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O,0,0.4271355,4898 -81931,CCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.40658945,5382 -81942,CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1,0,0.21669719,12843 -81948,O=C(COc1ccc(Cl)cc1)NNC(=O)c1cccnc1,0,0.11111426,20490 -81950,CCOC(=O)c1c(-c2cccs2)csc1N,0,0.38087502,6054 -81954,CC(C)(C)c1cc(=O)n2[nH]c(N)nc2n1,0,0.28966877,9136 -81975,CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,0,0.3697377,6368 -81996,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.23024721,12035 -81998,COc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.14274453,18137 -82010,CCCn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.5232053,3089 -82011,CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.51296926,3243 -82056,Cc1cc(C(=O)NC(C)Cc2ccccc2)cc(C)c1[N+](=O)[O-],0,0.29504132,8931 -82070,CCC(=O)Nc1ccc(Br)cn1,0,0.23670672,11650 -82084,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc(OC)c1O,0,0.42536804,4933 -82085,COc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)cc1,0,0.224276,12367 -82099,Cc1ccc2nc(C(F)C(F)(F)F)[nH]c2c1,0,0.3835801,5973 -82113,O=C(O)CCCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.29198322,9041 -82152,COc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.66839725,1368 -82160,COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12,0,0.21171819,13148 -82181,O=C(/C=C/c1ccccc1)NCc1ccco1,0,0.11976042,19844 -82188,CC1CCCCN1C(=O)Nc1ccccc1Cl,0,0.21498504,12947 -82242,COc1cc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)ccc1O,1,0.8565704,190 -82266,O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O,0,0.12004212,19822 -82267,CCOc1cccc(CNCCSc2nnnn2C)c1,0,0.16388905,16508 -82275,Cn1cccc1-c1cc(C(=O)N/N=C/c2cccc(O)c2)[nH]n1,0,0.465598,4068 -82288,CCN1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.09166463,21809 -82292,Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.41083395,5281 -82303,COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1,0,0.6844685,1207 -82316,COc1ccc(C2=NNC(c3ccco3)=Nc3ccc(F)cc32)cc1,0,0.6841857,1209 -82340,CC(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.5929044,2210 -82372,O=C(Nc1cccn(Cc2ccccc2Cl)c1=O)NC1CCCCC1,0,0.22293445,12451 -82392,CC(C)CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.115553126,20179 -82408,CCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1,0,0.26206514,10399 -82410,CCn1ncc(-c2cc(C(=O)O)no2)c1C,0,0.14895442,17679 -82414,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCCN(CC)CC,0,0.5292764,3007 -82444,CCC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,0,0.21504642,12942 -82471,Cn1c(=S)n(CCC(=O)O)c2ccccc21,0,0.1668785,16264 -82532,CN1CCN(Cc2ccc(N)cc2)CC1,0,0.2609166,10450 -82547,CCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-],0,0.4559607,4281 -82555,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.41440353,5206 -82567,CC(C)(C)Nc1nc(N)nc(Cl)n1,0,0.38999766,5814 -82570,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)o2)cc1,0,0.1390098,18414 -82580,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(Cl)c(Cl)c2)NC(=O)N1,0,0.23067178,12015 -82584,COc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.21380943,13023 -82596,COc1ccccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15871492,16896 -82604,COc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1,0,0.07716588,22541 -82607,NC(=O)c1c(N)sc2c1CCC2,0,0.3471729,7055 -82626,Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.559202,2608 -82638,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1,0,0.7127151,970 -82639,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)cc1,0,0.12839742,19202 -82645,O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,0,0.8332394,260 -82681,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,0,0.12286381,19607 -82686,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCC2)cc1,0,0.31766862,8056 -82706,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C,0,0.229103,12089 -82717,CCC(C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1,0,0.098350056,21387 -82732,O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(F)cc1,0,0.20183192,13791 -82740,Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.09637844,21505 -82755,COc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1,1,0.87374145,139 -82814,CC(C)CNCC1OCc2ccccc2CO1,0,0.23499107,11759 -82821,COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1OC,0,0.38467678,5948 -82854,CC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl,0,0.491322,3618 -82860,COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1Br,0,0.49203232,3607 -82866,C(=N/Nc1nc2ccccc2[nH]1)\c1ccccc1,0,0.7307664,836 -82871,Cc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.08568202,22157 -82914,CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2,0,0.4571615,4246 -82961,Cc1ccccc1NC(=O)NC1(C(=O)N2CCCC2)CCCCC1,0,0.1413881,18236 -82979,O=C(c1ccc(Br)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.3109125,8333 -82995,Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1,0,0.7200689,921 -83009,O=C(c1ccc(COCC(F)(F)F)o1)N1CCCC1,0,0.12458358,19481 -83015,CCn1nnnc1NC(=O)c1cccc(OC)c1,0,0.12621896,19352 -83030,COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)n4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.42056286,5051 -83031,O=C(CC1SCCNC1=O)Nc1ccc(Cl)cc1,0,0.15218015,17411 -83036,CCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.09641492,21503 -83037,O=C(Cc1c(F)cccc1Cl)NCCN1CCOCC1,0,0.14900962,17671 -83051,CCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.28507116,9341 -83056,CCOc1ccc(-c2cnc(N)n2C)cc1,0,0.26486987,10267 -83057,O=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1,0,0.4053977,5416 -83067,COc1cccc(NC(=O)C(=O)NCCCn2ccnc2)c1,0,0.16682257,16266 -83072,CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2C)CC1,0,0.15914156,16862 -83101,CC(C)(C)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1,0,0.22647884,12248 -83118,CC(C)c1ccc(-n2nc3ccc(N)cc3n2)cc1,1,0.80929756,372 -83119,CCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.24628364,11158 -83123,CCOC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.24513008,11220 -83139,COC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.16973002,16060 -83187,COc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.22579555,12288 -83206,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1,0,0.18718338,14863 -83216,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1,0,0.1487354,17694 -83218,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,1,0.55128616,2702 -83226,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)c1,0,0.25654572,10674 -83240,CCN1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.17218643,15867 -83249,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.2638556,10320 -83253,Cc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,0,0.15368249,17292 -83287,CCOC(=O)N1CCN(C(=O)Nc2ccccc2)CC1,0,0.10889414,20649 -83294,C=CCOc1c(CNn2cn[nH]c2=S)cccc1OC,0,0.16025935,16772 -83296,CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1,0,0.5984022,2135 -83320,CCOc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)cc1,0,0.13160789,18983 -83328,CCOc1ccc2nc(NCCNC(=S)NCCCN(C)C)c(C#N)cc2c1,1,0.8428655,232 -83331,CCOC(=O)Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.29840988,8807 -83350,COc1ccc(Cc2nnc(NC(=O)c3cccc(C)c3)s2)cc1,0,0.45251447,4361 -83360,C/C(=N\NC(=O)CNc1ccccc1)c1ccccc1,0,0.28806055,9213 -83376,Fc1cccc(Cl)c1-c1nnc2ccc(C(F)(F)F)cn12,0,0.2978462,8826 -83384,CNC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.07291097,22745 -83410,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)cc1,0,0.22368729,12404 -83442,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC,0,0.27999997,9566 -83458,Cc1cccc(C)c1NC(=O)N1CCCC1C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.12257157,19625 -83468,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3,0,0.55305576,2679 -83470,OCCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,1,0.81150895,358 -83475,CC(SCc1ccccc1)C(=O)NCc1ccccn1,0,0.15952381,16835 -83495,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,0,0.15813756,16940 -83498,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)OC)c3ccccc32)CC1,0,0.05185365,23296 -83499,COc1ccccc1NC(=O)CCSc1nnc(-c2ccco2)o1,0,0.08635768,22123 -83509,Cc1cc(C)n(-c2ccccc2[N+](=O)[O-])n1,0,0.13431188,18790 -83541,O=c1c2ccccc2ncn1-c1ccccc1F,0,0.34297758,7198 -83567,Nc1nc(SCC(=O)NCCOCCO)nc2sc3c(c12)CCCC3,0,0.42752516,4893 -83568,O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.06413619,23053 -83594,Cc1cccc(/C(N)=N/OC(=O)c2cccnc2)c1,0,0.17980166,15348 -83595,COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC,0,0.19767852,14098 -83597,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1,0,0.30986995,8372 -83629,Cc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.5799484,2365 -83642,CCC(Sc1nncn1C)C(=O)Nc1cc(C)on1,0,0.13539921,18694 -83657,CCCC1CCC(c2ccc(/C(N)=N/O)cc2)CC1,0,0.22388,12396 -83660,CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccccc1C,0,0.18295048,15133 -83668,CC(C)NC(=O)CC(=O)N/N=C/c1cccs1,0,0.15467806,17212 -83681,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.1644303,16462 -83702,CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.3517187,6911 -83723,CC1CCCN(CCC(=O)Nc2ccccc2)C1,0,0.16507679,16407 -83725,Cc1cc(/C=C\c2ccccc2)nc2ccccc12,0,0.890156,90 -83733,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)Cc1ccccc1,0,0.42056212,5052 -83762,COc1ccc(Cl)cc1N1C(=N)SCC1=O,0,0.26966283,10038 -83771,Cc1ccc(S(=O)(=O)CCC#N)cc1,0,0.3042604,8592 -83774,Cc1cc(C)n(C(=O)CNC(=O)/C=C/c2ccccc2)n1,0,0.12165465,19694 -83811,CC(C)(C)C(=O)N1CCn2c1nc1ccccc12,0,0.23116085,11990 -83815,CCN(CC)/C(N)=N/c1nc(C)cc(C)n1,0,0.11957073,19860 -83828,COc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.2363139,11678 -83849,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,0,0.31975406,7992 -83858,O=C(Nc1ccc(F)cc1)C1CCCO1,0,0.20186631,13788 -83859,Cc1sc2ncnc(SCC(=O)N(C(C)C)C(C)C)c2c1C,0,0.26522404,10252 -83861,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1,0,0.15099958,17511 -83864,COc1ccccc1OP(=O)(Nc1ccc(C)cn1)Oc1ccccc1OC,0,0.6113167,1982 -83868,COc1ccccc1NC(=O)N1CCN(C)CC1,0,0.144101,18034 -83879,Nc1ccccc1-c1ccccc1N,0,0.34712508,7058 -83880,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1,0,0.11852932,19937 -83881,C=CCc1cccc2cc(C(=O)NCCOC)c(=O)oc12,0,0.21091436,13189 -83888,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1,0,0.15452813,17222 -83889,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.15679497,17045 -83933,COc1cc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)cc1Cl,0,0.50880945,3300 -83946,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2C)c1C,0,0.401653,5499 -83967,C/C(CC(=O)NC(C)(C)C)=N\NC(N)=S,0,0.238178,11566 -83968,CC(C)(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.21059413,13206 -83975,CCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12,0,0.5059235,3335 -83992,Cc1sc(N)c(C(=O)c2ccccc2)c1C,0,0.49860308,3469 -83995,COc1ccccc1CNc1ccccc1F,0,0.32556906,7779 -84014,O=C(NCC1CCCO1)c1cc2ccccc2oc1=O,0,0.14687389,17847 -84022,CCCc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)n1,0,0.2415417,11407 -84024,S=C(NCCc1ccccc1)Nc1ccccc1,0,0.3556955,6776 -84033,CC(NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.1875225,14834 -84042,COCC(=O)NC1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.07759255,22520 -84057,O=CN(c1ccccc1)c1ccc2ccccc2c1,0,0.7557137,676 -84061,COc1cccc(C(=O)N2CCC(O)(c3cccnc3)CC2)c1,0,0.18758585,14827 -84068,CCCOc1ccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1,0,0.18879566,14741 -84096,O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1,0,0.27589428,9764 -84113,Brc1ccccc1OCCNCc1ccccc1,0,0.3815205,6037 -84134,Cc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C,0,0.2142841,13000 -84152,CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(C)cc2)cs1,0,0.4661155,4061 -84178,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2[nH]1,0,0.21813518,12754 -84196,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)cc(OC)c1OC,0,0.2746525,9812 -84219,CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1,0,0.4894529,3652 -84260,C=CC(=O)NC(C)(C)CCN1CCOCC1,0,0.19233704,14502 -84264,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(F)c(F)cc1Cl,0,0.4495206,4419 -84270,COc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1,0,0.057148714,23215 -84278,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.48086768,3797 -84283,CCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C,0,0.3262697,7752 -84287,CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1,0,0.22455539,12353 -84288,COc1cccc(OCC(Cn2cnc3ccccc32)OC(C)=O)c1,0,0.23140591,11974 -84292,NC(=O)CCn1c2ccccc2c2ccccc21,0,0.2154016,12921 -84301,O=C(Nc1ccccc1)Nc1nc2ccccc2s1,0,0.46649078,4051 -84302,COc1cccc(NC(=O)C(=O)NCc2ccncc2)c1,0,0.14390953,18050 -84321,CCCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.41891772,5096 -84338,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)c1ccccc1,0,0.11943468,19871 -84360,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.1524772,17388 -84383,CCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)cc1,0,0.13769244,18519 -84387,CC(=O)N1CCOCCOCCN(C(C)=O)CCOCCOCC1,0,0.07734641,22531 -84397,COCCNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.1658661,16340 -84400,CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.5813994,2349 -84418,O=C(NCc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.40328535,5471 -84440,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1,0,0.0822824,22315 -84442,Cc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1Cl,0,0.13976191,18362 -84454,COc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.066441424,22964 -84468,COc1ccc(OCC(=O)N/N=C\c2ccco2)cc1,0,0.13419963,18796 -84496,CCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N,0,0.18718152,14865 -84497,Cc1cccc(C)c1NC(=S)NCc1ccccc1,0,0.27632084,9743 -84509,Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)CO)n(C)c1=O,0,0.20310995,13705 -84530,COc1ccc(-c2csc3ncnc(Cl)c23)cc1,0,0.67673594,1274 -84533,CCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC,0,0.42094007,5042 -84546,CC(C)NC(=O)CC(=O)NN=C1CCCCC1,0,0.08675872,22107 -84548,O=C(NCCCl)Nc1cccc(Br)c1,0,0.37234908,6286 -84567,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)c(C)n1,0,0.17277317,15825 -84569,CC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.68341845,1216 -84572,CC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.24050184,11463 -84580,Cc1ccn2cc(-c3cccc(NC(=O)C(C)C)c3)nc2c1,0,0.37096888,6323 -84602,Brc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.21927392,12666 -84626,COc1ccc(C)cc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.32199982,7905 -84642,CC(C)(C)c1cc(-c2ccccc2)n[nH]1,0,0.35231724,6882 -84649,COc1ccccc1Cn1c(CO)nc2ccccc21,0,0.44488305,4509 -84653,CCCCNC(=O)N(C)c1nc2ccccc2s1,0,0.22780848,12157 -84694,O=C(NCc1ccccn1)Nc1ccccc1,0,0.16325504,16559 -84707,CCOc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.24831526,11071 -84722,CCCCc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1,0,0.32437378,7825 -84727,CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC,0,0.416509,5156 -84755,COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1,0,0.30794066,8445 -84779,CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1,0,0.30657452,8498 -84785,Cc1ccnc(Sc2ccc([N+](=O)[O-])cn2)n1,0,0.25804797,10586 -84789,COCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19058585,14614 -84797,C=CCNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.19291483,14461 -84832,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1,0,0.56441236,2547 -84848,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)c(C)c1,0,0.13552149,18683 -84849,O=C(Nc1ccc(F)cc1F)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.41662368,5152 -84878,C=CCOc1c(Br)cc(/C=C2/NC(=S)N(C(C)=O)C2=O)cc1OC,0,0.6240109,1851 -84898,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1,0,0.15433344,17240 -84922,Cc1ccc(NC(=O)CCOc2ccccc2C)cc1F,0,0.28916535,9160 -84930,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.45180425,4374 -84952,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc(Br)cc1,0,0.20573428,13518 -84956,CC(=O)N(C(C)=O)c1c(N2CCCC2)c2ccccc2oc1=O,0,0.2463905,11151 -84975,COc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.15164469,17458 -84980,O=C(Cc1ccc(Cl)cc1)Nc1ccncc1,0,0.26818532,10109 -85003,CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.19690764,14162 -85020,CCCCCCN1C2=NCCCN2c2ccccc21,0,0.36403924,6536 -85028,CCOC(=O)C1CCCN(CCC(=O)Nc2cc(C)ccc2C)C1,0,0.07442134,22676 -85043,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccco1,0,0.22481851,12341 -85051,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc([N+](=O)[O-])cc1,0,0.36268574,6569 -85062,CNC(=S)NNS(=O)(=O)c1ccc(OC)cc1OC,0,0.19521494,14296 -85074,O=C(NCCCn1ccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.25974143,10508 -85094,Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.3132588,8233 -85104,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1,0,0.19120851,14569 -85107,COc1ccc(C(=O)C[n+]2cccc(C)c2C)cc1[N+](=O)[O-],0,0.21452744,12981 -85120,C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccco1,0,0.2311901,11986 -85121,COC(=O)C(=O)N1CC2(C)CNCC(C)(C1)C2=O,0,0.10324152,21031 -85137,Cn1cccc1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.45905924,4209 -85141,C[N+](C)(CC#N)C/C=C\c1ccccc1,0,0.27514333,9795 -85142,O=C(Cc1ccccc1)NN1C(=O)c2ccccc2C1=O,0,0.16887504,16129 -85144,CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.12588076,19372 -85158,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1,0,0.10063834,21239 -85167,Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c2c1C,0,0.12575488,19385 -85187,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1OC,0,0.23444751,11787 -85207,O=C(CCc1c[nH]c2ccccc12)NCc1ccco1,0,0.1997725,13957 -85219,COc1ccccc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.22496304,12335 -85228,CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.315141,8149 -85232,COc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1,0,0.5709788,2466 -85240,CC(Oc1ccccc1)C(=O)NNC(=O)c1cccs1,0,0.16592136,16335 -85242,COc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.110421546,20536 -85273,COc1ccc(CNCCc2ccc(Cl)cc2)cc1OCc1ccccc1,0,0.7399827,775 -85304,O=C(N/N=C/c1ccc(Br)s1)c1cccnc1,0,0.32206726,7900 -85313,C=CCc1ccccc1OCCNCc1ccccc1,0,0.28427708,9382 -85316,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],0,0.23390232,11807 -85358,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.09201529,21786 -85375,CCN(CC)C(=O)N1CCN(C(=O)N(CC)CC)CC1,0,0.10098312,21215 -85402,Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1,0,0.30973673,8374 -85409,CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.37000585,6354 -85419,FC(F)c1nc2ccccc2[nH]1,0,0.2194423,12658 -85455,O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccco1,0,0.17197317,15887 -85463,Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1-n1cnnn1,0,0.6047441,2051 -85501,O=[N+]([O-])c1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.18253334,15157 -85531,Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.8232563,299 -85534,CCCCc1c(C)nc2ccc(Br)cc2c1SC(N)N,0,0.6189629,1895 -85560,CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.11826069,19961 -85576,CC(NCc1ccc(F)cc1)C(=O)NC1CCCCC1,0,0.18727377,14857 -85580,Nc1ccn(Cc2ccc(F)cc2)n1,0,0.2105701,13207 -85584,COc1ccc(OC)c(NC(=O)Cn2c(C)nc3ccccc3c2=O)c1,0,0.16790274,16191 -85590,CCOC(=O)CNC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.36577412,6486 -85612,O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccccc2)CC1,0,0.053322647,23275 -85636,Nc1cnn(Cc2ccc(F)cc2)c1,0,0.2227166,12463 -85660,COCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1,0,0.15378703,17286 -85671,CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1,0,0.57697594,2396 -85680,Cc1c(CN2CCCCC2)c(O)n(CCO)c(=O)c1C#N,0,0.48796102,3676 -85690,CC(=O)Nc1cc(-n2cnnn2)ccc1C,0,0.1359471,18650 -85698,CC(C)(C)c1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.22781259,12155 -85699,Cc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1,0,0.40360823,5464 -85710,NCCNc1ccc([N+](=O)[O-])c2cccnc12,1,0.26350647,10337 -85728,CC(C)(C)C(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.11862299,19929 -85741,O=C(NCCO)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.16976401,16053 -85742,NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.23015408,12040 -85749,O=C(NCc1ccccn1)C(=O)Nc1ccccc1,0,0.13101578,19032 -85751,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)s1,0,0.12957425,19129 -85763,C/C(=N/NC(=O)CCc1ccccc1)c1ccco1,0,0.27344605,9867 -85772,COc1ccc(/C=N/Nc2nccnc2Cl)c(OC)c1,0,0.5192632,3150 -85778,CCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O,0,0.42406887,4960 -85782,CC1SC(c2ccc(F)cc2)NC1=O,0,0.20804584,13357 -85802,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)CC,0,0.26480782,10272 -85815,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(C)cc2)cc1,0,0.1822375,15176 -85819,O=C(NCC1CCCO1)C(c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F,0,0.14908724,17663 -85829,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CCC1,0,0.087294385,22076 -85839,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1cccnc1,0,0.089584194,21950 -85841,CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cccc(C)c21,0,0.7989223,438 -85887,OCCN(CCO)c1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.7427342,756 -85890,Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.15557557,17146 -85912,C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(F)cc1,0,0.46996444,3987 -85915,CC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.5592563,2607 -85927,C/C(=N/NC(=S)Nc1cccc(C)c1)c1cccc([N+](=O)[O-])c1,0,0.4801548,3811 -85944,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1cccs1,0,0.22676806,12224 -85961,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NC(=O)C2,0,0.3612073,6606 -85973,COc1cccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)oc12,0,0.52986807,2992 -85996,CC1CCCN(c2nc3nonc3nc2Nc2ccccc2F)C1,0,0.36006758,6652 -86013,O=C1CN(C(=O)COc2ccc(Br)cc2)c2ccccc2N1,0,0.21150444,13157 -86024,CCOC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1,0,0.1285033,19197 -86032,CC(=O)OCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21,0,0.47239217,3938 -86047,Cc1ncc([N+](=O)[O-])n1Cc1ccc(Cl)cc1,0,0.3912266,5775 -86053,COc1cc(CNc2nnnn2C)ccc1OCc1c(F)cccc1Cl,0,0.45576468,4288 -86054,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.39211607,5762 -86102,Cc1cc(C)n2c(SCC(C)C)nnc2n1,0,0.10630104,20819 -86117,Fc1cccc(Nc2nc(Cl)nc(Cl)n2)c1,0,0.539874,2845 -86121,CC(=O)OCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.20303561,13712 -86125,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.46975517,3989 -86132,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.0781289,22495 -86136,C=C(C)CC(Nc1ccc(OC)cc1)c1ccco1,0,0.2941808,8962 -86150,Fc1ccc(-c2ccc(Nc3cccc(F)c3)nn2)cc1,0,0.47248137,3937 -86155,NNC(=O)CSc1nnnn1-c1ccccc1,0,0.15070449,17528 -86162,COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1OC,0,0.6892846,1158 -86165,CC(=O)Nc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1,0,0.5305248,2987 -86168,O=C(Nc1ccccc1Cl)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.23710248,11628 -86200,CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC,0,0.19950587,13974 -86202,CC(=O)OC(COc1ccccc1)Cn1cnc2ccccc21,0,0.25565374,10714 -86209,COc1ccc(-c2nc3ccccc3s2)cc1,0,0.6059099,2036 -86234,Cc1cccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.40585047,5404 -86236,O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.21491851,12952 -86242,CCNC(=S)NNC(=O)c1ccc(OC)cc1,0,0.16430575,16474 -86260,O=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.09955191,21300 -86268,CCC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.07131223,22808 -86271,CC(C)CC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.08466988,22216 -86280,Cc1nc(N)nc(Cl)c1Cc1ccc(Cl)cc1,0,0.5833612,2329 -86284,Cc1cc[n+](CC(=O)N2CCCc3ccccc32)cc1,0,0.21717665,12814 -86286,CCC1Oc2ccccc2N(CC(=O)NCc2cccs2)C1=O,0,0.14131343,18246 -86287,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1ccccn1,0,0.109387785,20614 -86289,COc1ccc(CCNC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.24609801,11174 -86298,COc1ccc(Cc2nnc(NC(=O)C(C)(C)C)s2)cc1,0,0.32434264,7828 -86301,Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1,0,0.3895408,5826 -86307,CCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.49964774,3443 -86308,OCC1(CO)COC(c2ccccc2)=N1,0,0.1740752,15736 -86328,CC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.14131255,18247 -86382,CCC(C)NC(=O)c1ccccc1-c1ccccc1C(=O)NC(C)CC,0,0.2643068,10301 -86405,CCCN(CC#CC(O)(c1ccccc1)c1cccnc1)CCC,0,0.22025456,12617 -86422,CN(C)c1nc(NC(C)(C)C)nc(NC(C)(C)C)n1,0,0.36032158,6642 -86461,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cccs1,0,0.22271223,12464 -86471,CNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.2891531,9162 -86491,O=C(COc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.24894777,11039 -86497,CCNC(=O)CSc1nc(-c2ccccc2)cs1,0,0.22799136,12147 -86502,Cc1ccc(OC(=O)c2cccnc2)cc1,0,0.21016417,13236 -86518,O=C(COc1ccccc1)N1CCCC1,0,0.11483982,20235 -86523,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(F)cc1,0,0.07266956,22763 -86534,O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1,0,0.16552863,16370 -86554,CC(=O)C1C(c2ccc(C)cc2)c2c(noc2C)CC1(C)O,0,0.35457274,6809 -86569,NCCc1nc(-c2ccccc2)cs1,0,0.24898957,11035 -86570,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,0,0.120952256,19752 -86594,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.12191285,19672 -86633,CC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.24433799,11267 -86647,CCN1CCCC1CNC(=O)C(=O)NC,0,0.14779218,17767 -86673,COCCNC(=S)N1CCN(C)CC1,0,0.15727967,17011 -86679,CCCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.109381124,20615 -86697,CCCn1c(C(=O)c2ccccc2)nc2ccccc21,0,0.35078317,6938 -86705,Cc1ccccc1N1C(=O)CC2(CCCC2)CC1=O,0,0.21246862,13111 -86740,CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.10876541,20662 -86741,O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCCC1)c1ccccc1,0,0.17043422,15991 -86756,CCOC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.13733321,18553 -86759,Cc1cccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)c1,1,0.51111096,3264 -86770,CCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15584795,17125 -86771,Brc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.29029816,9112 -86777,CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.11306614,20350 -86794,Cc1ccc(C2CC(=O)NC(SCC(N)=O)=C2C#N)s1,0,0.30738625,8467 -86797,O=C(/C=N/O)CCCCCCN1CCCCC1,0,0.1987071,14028 -86828,CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC,0,0.20313399,13704 -86829,CCCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1,0,0.43994117,4608 -86836,CCc1cc2cc(C)cc(C)c2[nH]c1=S,0,0.5149472,3215 -86846,c1ccc(-c2cc(-c3ccccc3)on2)cc1,0,0.40043312,5538 -86893,N#CC(C#N)=Cc1ccc(N2CCCC2)cc1,0,0.63809264,1698 -86902,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccnc2)c1,0,0.19846903,14045 -86910,CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1,0,0.30044442,8741 -86923,Cc1ccsc1/C=N/NC(=O)Cc1ccc(Cl)cc1,0,0.48525953,3725 -86925,Cc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.37099588,6319 -86953,Cc1ccc2cccc(N)c2n1,0,0.43946707,4622 -86963,COc1c(C)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.4541767,4327 -86995,CCOP(=O)(OCC)C(O)c1cccc([N+](=O)[O-])c1,0,0.2072627,13412 -86997,CC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.30733183,8468 -87000,O=C(O)c1ccccc1CSc1ccccn1,0,0.1292923,19148 -87010,COc1ccc(CSc2nnc(C)s2)cc1F,0,0.14600776,17902 -87022,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.065928034,22986 -87027,CCOc1ccc(N2CC(C(=O)NCc3ccccc3)CC2=O)cc1,0,0.16236557,16621 -87031,Cc1ccc2nsnc2c1NC(=O)COc1ccccc1,0,0.2621929,10392 -87062,CCCCOC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.24024843,11469 -87070,CC1CCN(C(C(=O)O)c2ccccc2)CC1,0,0.30525666,8548 -87081,Cc1ccc(C(=O)OC(C)CN2CCOCC2)cc1,0,0.19088618,14590 -87087,C=C(C)Cn1cnc2cc(C)c(C)cc21,0,0.33651003,7399 -87117,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.31230047,8271 -87121,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.20273113,13734 -87122,O=C(Nc1ccc2ncccc2c1)c1cc(Cl)ccc1Cl,0,0.63335586,1762 -87128,COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(O)c1,0,0.27450728,9822 -87160,Cc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.36036214,6640 -87170,NC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.80758286,382 -87223,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(N)cc1,0,0.21521147,12932 -87237,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1,0,0.10542465,20880 -87254,CC(=O)c1ccc(C)cc1OC(=O)c1cccc(F)c1,0,0.31898874,8017 -87259,CCOC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.18202071,15192 -87267,COCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1,0,0.17804281,15463 -87303,COc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.1246319,19477 -87313,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,0,0.1853902,14988 -87314,COc1cc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1O,1,0.8016802,418 -87331,CCN(CC)CCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,0,0.17795497,15469 -87345,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.25340524,10826 -87346,CCOC(=O)C(CC)/C(C)=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl,0,0.17870046,15420 -87352,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.13881506,18431 -87357,CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=S)NCC(C)C)CC1,0,0.111487836,20463 -87383,O=C(CCl)Nc1ccc2c(c1)OCO2,0,0.76823825,595 -87389,Cc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-],0,0.25120118,10926 -87408,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C,0,0.31748343,8064 -87417,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=S,0,0.30953014,8385 -87419,CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1C)C2=O,0,0.36255062,6575 -87441,Cc1c(N=c2scc(-c3ccccc3)n2C)c(=O)n(-c2ccccc2)n1C,0,0.30500415,8558 -87455,C=CCNc1nc(Nc2ccccc2F)nc(OCC)n1,0,0.2526389,10855 -87474,O=C(Cc1ccccc1)N1CCNCC1,0,0.15173171,17448 -87486,CC(=O)Nc1cccc2c1C(=O)N(c1cccc(OC(C)=O)c1)C2=O,0,0.30155632,8701 -87489,OCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.16492519,16417 -87490,O=C(C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.4540183,4330 -87507,C=CCNC(=S)N1CCC(C(N)=O)CC1,0,0.0940377,21655 -87508,CCNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1,0,0.08294667,22291 -87517,CCc1cc(=O)[nH]c(SCc2ccc(C)cc2)n1,0,0.35585365,6770 -87529,COc1ccccc1-c1n[nH]c(=S)n1N,0,0.23323935,11855 -87544,CC(C)c1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.21891008,12699 -87546,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)c1ccccn1,0,0.17708299,15521 -87549,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(O)c(OC)c2)cc1,0,0.10348025,21016 -87583,CCCOC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,0,0.52749217,3032 -87591,CCC(C)NC(=S)N1CCN(C)CC1,0,0.08846831,22005 -87594,Cc1cccc(NC(=O)CCc2ccccc2)c1,0,0.2637884,10324 -87603,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.10173936,21150 -87604,NC(=O)C1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1,0,0.24959326,11005 -87611,O=C(O)Cc1ccc(-n2cccc2)cc1,0,0.23504975,11755 -87629,Cc1ccc2cc(C=O)c(Cl)nc2c1,0,0.64965427,1567 -87639,CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21,1,0.810257,364 -87643,Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.40426698,5449 -87656,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c(OC)c1,0,0.20844875,13328 -87662,CN(C)C(=O)Oc1ccc(Cl)c2cccnc12,0,0.33261213,7538 -87675,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)n1,0,0.34169328,7232 -87694,C=CCNC(=S)Nc1ccc(N(C)C)cc1,0,0.22665234,12233 -87707,C#CCCCCCCCCC(=O)NCCCC,0,0.17954059,15371 -87722,CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.40837014,5341 -87759,O=C(NCCCCc1ccccc1)c1ccccc1,0,0.18877375,14743 -87764,COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,0,0.28777543,9224 -87776,O=C(Nc1cccc(Cl)c1)NC1CC2CCC(C1)N2Cc1ccco1,0,0.2203921,12606 -87798,CCC(C)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.09969946,21293 -87801,CC1CN(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)CC(C)O1,0,0.28892633,9173 -87821,COC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.16984762,16042 -87829,Cc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.4165868,5154 -87837,O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.6210374,1877 -87844,CCNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1,0,0.16568606,16357 -87853,O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1,0,0.46434763,4088 -87870,COC(=O)c1cccc(N2CCCC2=O)c1,0,0.15822372,16931 -87874,CC(C)N(C(=O)CSc1nnc(Cc2csc(Nc3ccccc3)n2)o1)C(C)C,0,0.19696426,14153 -87884,Cc1cc(/C=N/NC(=O)c2ccccc2F)c(C)n1-c1ccccc1,0,0.7025254,1054 -87886,CN1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.48716685,3693 -87896,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1Cl,0,0.31395194,8199 -87927,Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1,0,0.291776,9049 -87977,COC(=O)c1cn(NC(=O)Cc2ccccc2OC)c(=O)c2ccccc12,0,0.15200914,17426 -87993,O=C(COc1ccc(Cl)cc1Cl)N/N=C/C(O)C(O)C(O)C(O)CO,0,0.32743654,7709 -88005,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(C)cc2)cc1,0,0.39599314,5640 -88037,Cc1nn(CCCC(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.11061331,20520 -88044,CN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.13014632,19091 -88054,CCOCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.20373742,13665 -88079,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)c(OC)c1,0,0.41883507,5097 -88080,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1ccco1,1,0.89005,91 -88081,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.9045201,65 -88093,O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl,0,0.2268176,12221 -88114,Cc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C)cc1,0,0.5280074,3026 -88122,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccnc2)cc1C,0,0.18431036,15044 -88125,COc1cccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)c1,0,0.4865007,3709 -88135,CC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1,0,0.72073066,916 -88142,CSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O,0,0.36092225,6621 -88149,N/C(=N\OC(=O)c1ccccc1)c1ccncc1,0,0.1532297,17326 -88184,COc1cccc(C(=O)N=c2sc3cc(S(C)(=O)=O)ccc3n2C)c1,0,0.44602406,4487 -88213,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.21329714,13053 -88279,NCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.1377009,18517 -88317,COc1ccc(CNC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,0,0.11145308,20464 -88330,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCOCC1,0,0.09239938,21761 -88332,CN(C(=O)CCc1nc(-c2ccccc2F)no1)c1ccccc1,0,0.16544911,16380 -88358,Cc1cccc(N2C(=O)CSC23CCCCC3)c1,0,0.26368782,10330 -88391,COc1cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC,0,0.69490993,1104 -88402,Cc1ccccc1C(=O)NNC(=O)/C=C/c1ccccc1,0,0.45928827,4200 -88406,COC(=O)c1cn(NC(=O)Cc2c(F)cccc2Cl)c(=O)c2ccccc12,0,0.3822785,6009 -88415,Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.3982474,5586 -88434,CCCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccccc12,0,0.43156514,4795 -88452,CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1,0,0.62260604,1864 -88508,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2)CC1,0,0.23143746,11970 -88515,CC(C)=NNc1nc(-c2ccccc2)c(C)s1,0,0.5256986,3053 -88522,CCC(C)NC(=O)c1ccccc1-c1nc2ccccc2[nH]1,0,0.3378542,7343 -88529,Cc1nn(C)c(N)c1-c1ccccc1,0,0.2358041,11707 -88565,CCCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.20952958,13274 -88572,Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.17528199,15642 -88581,COc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1OC,0,0.223496,12418 -88592,Cc1ccc(C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2)cc1,0,0.391023,5780 -88595,COc1ccc(CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1OC,0,0.22297414,12447 -88608,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCOCC1,0,0.09569932,21545 -88621,COc1ccc2[nH]cc(CCN=C(N)N)c2c1,0,0.22063786,12589 -88638,Cc1ccc2ccc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.23647292,11665 -88640,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)c([N+](=O)[O-])c2)N1,0,0.30011514,8753 -88649,C=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1,0,0.4436772,4537 -88666,COCc1cc(C)nc2sc(C(=O)NN)c(-n3cccc3)c12,0,0.6114054,1980 -88672,Cc1cccc(OCCSc2nc3ncnc(N)c3[nH]2)c1,0,0.5654321,2527 -88775,Cc1cc(NC(=O)CSc2nncn2N)no1,0,0.11443181,20261 -88786,O=C(CNCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.16469227,16440 -88798,COC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1,0,0.09976213,21287 -88819,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1cccc(Cl)c1,0,0.4726937,3932 -88823,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12,0,0.64964235,1569 -88828,COc1ccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CCC3)cc1,0,0.52047676,3132 -88856,C=CCC1C(=O)NC(=S)NC1=O,0,0.20019425,13928 -88862,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccc(F)cc1,0,0.22538093,12320 -88876,CCCCCc1ccc(OCCCC[n+]2ccccc2)c(CCCCC)c1,1,0.3926062,5748 -88881,C=CCON/C(CCC)=C1\C(=O)C(C(=O)OC)C(C)(C)CC1=NC,0,0.2129049,13081 -88883,COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13096498,19034 -88896,CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1,1,0.58971655,2242 -88909,C[n+]1c2n(c3ccccc31)N=C(c1ccccc1)CS2,0,0.60693276,2028 -88910,Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1,1,0.3157745,8126 -88925,COc1ccc(CCCc2nnc(SCC(=O)NN)o2)cc1,0,0.13053551,19069 -88926,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Cl)cc1Cl,0,0.23307467,11864 -88932,Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1C,0,0.6032228,2063 -88933,CN1CCN/C1=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.25827527,10575 -88944,C/C(=N/NC(=O)c1ccncc1)c1c[nH]c2ccccc12,0,0.35796297,6707 -88960,O=[N+]([O-])c1ccc2[nH]ncc2c1,0,0.20805421,13356 -88965,COC(=O)CSc1cc([N+](=O)[O-])ccc1NC(=O)OC,0,0.20761402,13392 -88994,COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C)c2)c1C#N,0,0.5330042,2954 -88995,COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2ccccc2)c1C#N,0,0.36026484,6645 -88999,Cc1nc(Cl)c(C(=O)Nc2cccc(F)c2)c(C)c1Cl,0,0.70381826,1041 -89001,COC(=O)c1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1,0,0.19856554,14039 -89009,CC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.6140798,1948 -89036,CC1=C(C(=O)NCc2ccc(Cl)cc2)C2(CCC(C)CC2)OC1=O,0,0.29443944,8947 -89092,CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1,0,0.25588897,10701 -89112,CCOc1ccccc1NC(=O)CCCn1cc([N+](=O)[O-])cn1,0,0.111824356,20438 -89117,O=C(Nc1cccnc1)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.44464102,4515 -89162,CCCCC(=NCCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7866446,506 -89170,CCc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.3267451,7735 -89172,COc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.48645934,3710 -89190,Cc1c(Cl)cccc1NC(=S)N1CCC(N(C)CC2CCCO2)CC1,0,0.14273825,18139 -89191,CCOc1ccccc1NC(=S)N(CCC(C)C)C1CCN(C(C)=O)CC1,0,0.1056686,20864 -89198,COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1,0,0.56013316,2600 -89213,COc1cccc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1,0,0.4355158,4702 -89235,COc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)c(OC)c1,0,0.10851191,20687 -89238,CC(C)(C)NC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.2503678,10965 -89246,CCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.101245865,21191 -89251,COc1cc(C(=O)NCCC(=O)N2CCN(C)CC2)cc(OC)c1OC,0,0.11530224,20202 -89259,Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1,0,0.73320687,815 -89265,Cc1cc(C)cc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.48841798,3670 -89270,CCCCOC(=O)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1,0,0.27946675,9597 -89272,Cc1ccc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cn1,0,0.6224066,1866 -89284,Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.19894531,14019 -89287,CCOC(=O)Cc1ccc(NCc2ccc(Cl)cc2)cc1,0,0.5157597,3195 -89289,O=C(N/N=C/c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.18607214,14938 -89290,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCC1CCCO1,0,0.17427015,15722 -89298,Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.722118,906 -89311,CCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1,0,0.07105885,22824 -89339,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.33207026,7555 -89343,O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)c1cccnc1,0,0.5219675,3107 -89347,CC1=NNC(=O)C1CCC(=O)N/N=C(\C)c1ccccc1,0,0.114152275,20280 -89363,Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1,0,0.4536263,4339 -89369,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.09434154,21637 -89384,CCOC(=O)c1c(C)[nH]c(C)c1C=O,0,0.4081244,5348 -89424,O=C(CNC(=O)c1cccc(F)c1)N/N=C/C=C/c1ccccc1,0,0.2054284,13548 -89431,COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1,0,0.25520736,10735 -89447,COCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O,0,0.15072648,17527 -89456,CCOC(=O)N/N=C(/C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.13908616,18410 -89468,Cc1ccc2cc(/C=N/NC(=O)c3ccc(F)cc3)c(Cl)nc2c1,0,0.8286296,278 -89469,COc1cccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)c1,0,0.74949855,708 -89470,O=C1CSC(c2cccnc2)N1c1ccc(Cl)cc1,0,0.24377823,11294 -89472,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1cccc(F)c1,0,0.38152117,6036 -89488,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)c1,0,0.25542545,10725 -89489,CCCCN(CCCC)Cc1ccc(C(=O)NN)o1,0,0.26802886,10118 -89490,Cc1cccc(Cn2nc(C)cc2NC(=O)CCCn2ccc([N+](=O)[O-])n2)c1,0,0.21588749,12890 -89496,CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1,0,0.42173246,5018 -89504,COc1ccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)cc1,0,0.091071814,21843 -89520,COc1cc(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)cc(OC)c1OC,0,0.60508466,2045 -89524,N#Cc1cccc(Nc2c3c(nc4ccccc24)CCCC3)c1,0,0.7474563,722 -89570,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccnc1,0,0.50545293,3343 -89594,CCOC(=O)c1c(C=O)c2ccccc2n1CC,0,0.49949226,3447 -89595,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)c1,0,0.74467176,743 -89620,CCCSc1cc(N)cc([N+](=O)[O-])c1,0,0.31694153,8076 -89622,CC(=O)N1CN(C(C)=O)CN(C(C)=O)C1,0,0.09435566,21635 -89639,O=C(CCSCc1cccc(Cl)c1)NCc1cccs1,0,0.18921405,14714 -89652,CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(=S)[nH]c32)cc1,0,0.56532216,2531 -89669,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CC(C)CC(C)C2)o1,0,0.17244229,15850 -89689,O=C1CSC(c2ccccn2)N1c1ccc(Br)cc1,0,0.29350233,8985 -89692,Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.43163848,4793 -89700,COc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.29364023,8981 -89712,CC(C)c1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.47501773,3892 -89723,COc1ccc(NC(=O)Nc2cccs2)cc1Cl,0,0.38353536,5975 -89736,COCCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2,1,0.45605552,4278 -89764,Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1,0,0.4744853,3902 -89768,CCc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.64074767,1667 -89780,CC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(Br)cc21,1,0.79331666,462 -89807,COc1ccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)cc1,0,0.20742851,13405 -89839,Cc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c(C)c1,0,0.5710067,2465 -89843,CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1,0,0.30176958,8692 -89861,CC(C)c1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1,0,0.55113846,2704 -89875,Cc1ccccc1NC(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21,0,0.15473184,17206 -89883,CCOC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2OC)nn1,0,0.14046739,18307 -89894,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccn2)s1,0,0.35657355,6752 -89906,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1)C(=O)NCCOC,0,0.4997836,3439 -89921,COc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OC,0,0.07993101,22419 -89926,Cc1cc(C)n(CCC(=O)Nc2cccc(F)c2)n1,0,0.12582438,19377 -89970,COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1,0,0.19919688,13993 -89994,CC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1,1,0.15225461,17406 -90007,CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.15198225,17428 -90022,COc1ccccc1NC(=O)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.21283129,13087 -90041,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1cc(F)ccc1F,0,0.4373867,4662 -90044,COc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.21581513,12896 -90056,COc1ccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)cc1,0,0.5102466,3274 -90064,CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CCNCC2)cc1,0,0.39649493,5628 -90069,CCOc1ccccc1N(C)C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,1,0.68767935,1177 -90090,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.12443159,19492 -90091,CCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.18597616,14944 -90094,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(C)cn3)n2)c1,0,0.43194222,4786 -90115,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1OC,0,0.44961348,4415 -90131,COc1ccc(N)cc1-n1cnnn1,0,0.1641617,16487 -90134,Cc1cccc2sc(NC(=O)CCn3cccc3)nc12,0,0.40650582,5386 -90136,Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)NCC1CCCO1,0,0.21570809,12901 -90151,COC(=O)c1ccc(NC(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.15644833,17069 -90184,O=C(O)CC(NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.07314951,22732 -90248,O=C1c2cccnc2C(Nc2ccccc2Br)N1Cc1ccco1,0,0.4864351,3712 -90255,COc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1OC,0,0.14195226,18193 -90257,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.28104863,9514 -90289,O=C(c1cccs1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.30673617,8490 -90293,CCCn1nnnc1NCc1c(Cl)cccc1Cl,0,0.23312055,11862 -90296,Cc1ccc(N(C(=O)Cc2cccs2)C2C=CS(=O)(=O)C2)cc1Cl,0,0.24737783,11113 -90304,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccs1,0,0.22708994,12198 -90309,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.46845517,4010 -90321,CC(C)OC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.1401426,18328 -90327,COc1cccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.18463844,15028 -90339,O=C(NCc1ccccc1)c1csc2c1CCCC2,0,0.1771068,15517 -90358,O=C1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,0,0.4412585,4577 -90382,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1,0,0.39229798,5758 -90404,CCOc1ccc(N2C(=O)/C(=C\c3ccc(O)c(OC)c3)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.47330356,3924 -90408,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1O,0,0.38702616,5890 -90422,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.08200931,22329 -90434,O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1nccs1,0,0.24140051,11415 -90440,COc1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.4822572,3774 -90450,CC(C)NC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.2717949,9940 -90451,CN(Cc1ccco1)C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.2243128,12366 -90476,COc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1OC,0,0.51901704,3155 -90491,COc1ccccc1CNC(=O)c1csc2c1CCCC2,0,0.22417517,12373 -90507,CCOC(=O)c1cc[nH]c1C,0,0.21912876,12677 -90535,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.2920733,9035 -90556,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2cccc(O)c2)cc1,0,0.4590919,4208 -90557,CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC,0,0.659403,1456 -90566,Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccccc1,0,0.22598368,12274 -90602,Cc1ccc(Nc2c(-c3ccccn3)nc3ccc(C)cn23)cc1,0,0.8058417,394 -90603,Cc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1C,0,0.8297509,274 -90649,COc1ccc(C(CC(=O)O)NC(=O)Nc2ccccc2)cc1OC,0,0.09483693,21604 -90661,O=S(=O)(NCCc1ccccc1)c1cccc2cccnc12,0,0.38843262,5859 -90674,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.14732274,17807 -90676,CC(N=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O)C(=O)O,0,0.23416649,11799 -90683,CC(C)Cc1cc(C(=O)Nc2cccc(O)c2)no1,0,0.35203895,6893 -90684,Cc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1,0,0.2767811,9726 -90690,COc1ccc(N(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.36270002,6568 -90714,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1,0,0.62697846,1821 -90746,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.10348351,21015 -90750,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(CC(C)C)CC(C)C,0,0.16166422,16676 -90769,Cc1cc(NC(=O)c2cc(-c3ccc(O)cc3)on2)no1,0,0.49089187,3630 -90785,CCOC(=O)C1CCCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)C1,0,0.12570336,19390 -90798,CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1,0,0.10997199,20566 -90805,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.18257618,15155 -90822,COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.32121795,7947 -90831,CCc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.4153045,5186 -90856,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1,0,0.13300188,18881 -90870,CCN1CCSc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc21,0,0.23179466,11947 -90886,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1OC,0,0.20690261,13434 -90925,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1nonc1N,1,0.4817387,3780 -90958,COc1cccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1OC,0,0.5332802,2946 -90969,Cc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.2524355,10864 -90979,N#Cc1c(Nc2ccccc2)c(/C=N/NCCO)c[nH]c1=O,0,0.5871427,2289 -90988,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2Br)cc1OC,0,0.20373096,13666 -91031,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.20496888,13576 -91045,Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.35910523,6675 -91061,COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1,0,0.31378648,8207 -91076,Cc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.72137505,910 -91095,Cc1cc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)c1,0,0.4079422,5350 -91102,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.09333529,21696 -91103,COc1ccc(CCN2CC(C(=O)NCc3ccc(F)cc3)CC2=O)cc1OC,0,0.14166054,18218 -91107,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.11412024,20284 -91113,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.46905848,4001 -91135,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18702453,14882 -91138,CCOc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC,0,0.3560742,6763 -91150,CC1CC(CC(C)C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.1692172,16104 -91155,COCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.1371017,18567 -91182,COc1cccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)c1,0,0.46789393,4019 -91205,Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.55622685,2638 -91227,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1cccc(Br)c1,0,0.5512965,2700 -91264,CCN(CC)CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.23794805,11584 -91272,OCCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1,0,0.8138041,348 -91276,Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c(C)c1,0,0.629295,1800 -91285,CCCCNC(=O)C1CCCN(S(=O)(=O)CC)C1,0,0.11988735,19835 -91305,O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1F,0,0.33000445,7616 -91317,CC(C)c1ccc(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.16875271,16136 -91319,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.19235328,14501 -91327,CC(C)(C)NC(=S)N1CCn2cccc2C1c1cccnc1,0,0.12505126,19444 -91337,Cc1ccccc1CS(=O)(=O)c1ccc(C(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.5642618,2549 -91350,Cc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.4358011,4699 -91386,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1c(F)cccc1Cl,0,0.060304143,23151 -91391,COC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C(=O)OC,0,0.23101194,12000 -91403,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)cc2OC)CC1,0,0.12277877,19613 -91407,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.15118997,17493 -91428,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC,0,0.23171644,11951 -91458,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1ccccc1,0,0.25561777,10715 -91468,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2F)CC1,0,0.10209752,21122 -91486,Cc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl,0,0.23720016,11623 -91505,CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1,0,0.22103564,12570 -91521,CCCCN(C)C(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.48475972,3728 -91528,COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1,0,0.78618014,508 -91530,Cc1cc(C)cc(NC(=O)c2cnn(-c3ccccc3)c2C2CCNCC2)c1,0,0.46148655,4146 -91534,CCc1cccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)c1,0,0.7105455,984 -91547,Cc1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3n2)cc1,0,0.77291876,565 -91558,CCC1CCCCN1CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.33842176,7329 -91595,Cc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1,0,0.4249568,4948 -91601,CCOc1nc(C)cc(COC)c1C(N)=O,0,0.1761733,15580 -91602,CCOC(=O)C1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C1,0,0.12179675,19684 -91606,OCCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.27664137,9733 -91620,Cc1ccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(C)(=O)=O)c(C)c1,0,0.33429044,7479 -91644,CCOC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.16380021,16517 -91653,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1cccc(F)c1,0,0.51073647,3269 -91668,CCOc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1,0,0.54971254,2722 -91686,CCOC(=O)/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.16810897,16175 -91694,Cc1cccc(OC(=O)c2cncc(Br)c2)c1,0,0.37802005,6128 -91695,Cc1ccc(N=Nc2ccc(O)c3ncccc23)cc1C,0,0.78740674,499 -91706,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC,0,0.484755,3729 -91723,CCc1ccccc1NC(=S)N(CCOC)C(C)c1ccco1,0,0.26016212,10489 -91726,CCCOc1ccc(C(=O)ON=C2CCN(C)CC2)cc1,0,0.29528686,8923 -91748,CSc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.16441709,16464 -91769,O=C(CCC(=O)NCCO)NCCO,0,0.076119415,22602 -91772,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)c2ccc(O)cc2)cc1,0,0.52571374,3051 -91799,Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1,0,0.7753327,557 -91830,CC(C)CCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.15533124,17158 -91831,COc1cc(-c2nc3ccccn3c2/N=C/c2cccc(F)c2)ccc1O,0,0.80327755,405 -91848,O=[N+]([O-])c1ccc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2c1,0,0.5474195,2753 -91850,CC[n+]1ccc(C)c2cc(SC(F)(F)F)ccc21,0,0.38277566,5994 -91857,COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.13051216,19071 -91869,COc1ccc(N=Nc2c(C)[nH][nH]c2=O)cc1,0,0.28086543,9524 -91874,Cc1noc(C(=O)Nc2cccc(O)c2)c1Cl,0,0.33299354,7518 -91885,O=C(O)c1cn(CCOc2ccccc2Cl)c2ccccc12,0,0.25702608,10650 -91916,COc1cc(Cl)ccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.1874864,14837 -91935,c1ccc(Cn2nnc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.4311482,4807 -91936,COc1cccc(C(=O)NC(=O)Nc2cc(C)[nH]n2)c1,0,0.16630803,16309 -91941,COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc(OC)c1OC,0,0.54758656,2750 -91943,Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C,0,0.545818,2771 -91948,Cc1cc(C)cc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.4000188,5546 -91964,CCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1,0,0.26028726,10482 -91970,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(F)cc1,0,0.3460269,7096 -91982,Cn1c(NC(=O)/C=C\c2ccccc2)cc(=O)n(C)c1=O,0,0.5382551,2865 -91983,CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,0,0.43265715,4764 -92017,O=C(NCCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl,0,0.52753735,3031 -92033,CC(=O)Nc1nc2c(C)c(Cl)ccc2s1,0,0.47404176,3908 -92040,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1Cl,0,0.29909766,8788 -92052,COc1cc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC,0,0.60279876,2067 -92074,Cc1cccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c1,0,0.5419629,2819 -92125,Cc1ccc(NC(=S)N2CCC(c3ccccc3)C2)c(Cl)c1,0,0.34798488,7025 -92129,COc1cc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc(OC)c1OC,0,0.29666314,8866 -92137,CCOC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.1168516,20073 -92161,COC(=O)CSC(C)C(=O)Nc1nnc(C(C)C)s1,0,0.11422135,20275 -92168,CC(C)CCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)C)CC1,0,0.23340228,11842 -92170,CC(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.13004778,19100 -92173,COc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.17507462,15656 -92176,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1OC,0,0.15283032,17359 -92188,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccco1)C(=S)NC(C)(C)C,0,0.37333432,6254 -92200,CCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2ccc(C)nc21,0,0.16998565,16031 -92243,Cc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl,0,0.7239681,892 -92244,O=C(Cc1ccccc1)Nc1cccc(C(=O)O)c1O,0,0.1218066,19683 -92260,COc1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.38122937,6047 -92269,Cc1ccsc1/C=N/Nc1cccc(C(=O)O)c1,0,0.44384375,4529 -92273,CCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1C(N)=O,0,0.19512716,14304 -92301,O=C(O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.31934103,8005 -92311,CC(C)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.3211487,7950 -92324,O=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,1,0.49136347,3615 -92342,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC,0,0.37302247,6264 -92346,CCCCNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.45304734,4346 -92357,Cc1nc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cs1,0,0.119945936,19832 -92385,COc1cccc(OC)c1C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.7463624,733 -92419,CN(C)c1ccnc(C(=O)O)c1,0,0.087656505,22055 -92430,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.046515215,23372 -92433,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.052895423,23282 -92438,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.08549386,22168 -92444,CC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O,0,0.14498267,17972 -92445,Cc1ccc(CSc2nnc(C)c(=O)[nH]2)cc1,0,0.15528657,17164 -92453,Cc1ccc(C2NCCS2)cc1,0,0.25541842,10727 -92469,Cc1nnsc1C(=O)NC(C)c1ccccc1,0,0.1473635,17801 -92480,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F,0,0.14873771,17693 -92497,CC(=O)Nc1ccc(-c2ccc3nnc(C)n3n2)cc1,0,0.09093404,21853 -92504,Cc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1,0,0.46652704,4049 -92524,CCN1CCc2c(OCC(=O)N3CCC(C)CC3)cccc2C1=O,0,0.06900456,22883 -92547,Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1C,0,0.7510917,700 -92578,Cc1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1C,0,0.34916183,7000 -92598,O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.62456805,1846 -92623,Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1,0,0.62410337,1850 -92646,Cc1nnc(SCC(=O)NCc2ccccc2Cl)[nH]c1=O,0,0.08518891,22185 -92716,Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C,0,0.27688324,9716 -92717,CCN1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.2146375,12975 -92720,CCOc1ccc2ccccc2c1C1NC(=S)N(C)C(C)=C1C(=O)OC,0,0.54565865,2775 -92725,COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C,0,0.05844694,23187 -92727,Cc1n[nH]c(C)c1Sc1ccccc1[N+](=O)[O-],0,0.3929786,5732 -92789,CC1SCC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.09527329,21573 -92792,CCOc1ccccc1NC(=O)CN1C(=O)CSC(C)C1=O,0,0.10273295,21080 -92796,O=C(c1cccs1)N1CCN=C1SCc1ccccc1F,0,0.24952045,11010 -92803,CC(C)(C)n1nc2c(c1NC(=O)COc1ccccc1F)CS(=O)(=O)C2,0,0.18195398,15195 -92813,Cc1ccc(-n2ncc3c(SCC(=O)Nc4cc(C)on4)ncnc32)c(C)c1,0,0.5323462,2962 -92822,CNC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.5020417,3396 -92854,Cc1c(NC(=S)NC(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.18992127,14665 -92857,CC(C)(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.13789508,18502 -92861,CCN(CC)C(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.13385598,18819 -92867,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.18047069,15298 -92874,O=C(NCc1ccccc1Cl)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.16093418,16723 -92881,CC1CCN(C(=O)COc2cccc3c2CCN(C)C3=O)CC1,0,0.054938145,23250 -92882,Cc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.42004225,5068 -92918,O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccco1,1,0.27003106,10021 -92936,O=C(Nc1nnc(-c2ccco2)o1)c1cccc(Cl)c1,0,0.32459018,7818 -92939,Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)o1,0,0.2216762,12526 -93007,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NC1CCCC1,0,0.10279483,21071 -93012,O=C(CNC(=O)c1ccccc1)N/N=C/c1ccccc1Cl,0,0.15727653,17012 -93031,CN1C(=O)C2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)C2C1=O,0,0.32038102,7967 -93032,CCN(CC)c1ccc2c(O)cc(=O)oc2c1,0,0.4775293,3855 -93050,COCCCNC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.19399758,14391 -93070,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12,0,0.2960963,8896 -93088,Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C,1,0.6271,1820 -93093,CCOC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,0,0.20657225,13460 -93108,C=CCNC(=S)NCc1ccccc1,0,0.21906802,12681 -93112,COC(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.18747546,14838 -93116,COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.09787062,21413 -93128,CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3,0,0.5257751,3050 -93141,CC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.115017116,20223 -93142,CCOC(=O)CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.15062645,17534 -93158,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCCc1ccccc1,0,0.16460854,16447 -93230,C=CCNC(=O)c1cc2cccc(OC)c2oc1=O,0,0.18013732,15313 -93247,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.070630535,22834 -93259,COc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.39565894,5654 -93262,N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O,0,0.48121184,3793 -93307,CSC1=NCCN1C(=O)c1ccc(C)cc1,0,0.18297327,15132 -93321,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(N(C)C)cc1,0,0.4921761,3602 -93322,NC(=S)N/N=C/c1cccc(Br)c1,0,0.48715657,3694 -93329,Cc1cccc(-n2c(CNC(=O)Cc3ccccc3)n[nH]c2=S)c1,0,0.3111442,8319 -93338,N#Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.3587743,6689 -93357,COc1cccc(C(=O)N2CCN=C2SC)c1,0,0.1718194,15900 -93358,CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21,0,0.46642143,4053 -93375,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.22033796,12609 -93380,COc1cc([N+](=O)[O-])cc2sc(NC(=O)C3CC3)nc12,0,0.4146595,5200 -93394,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)cc1,0,0.21892293,12695 -93408,Cc1cccc(CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.38582826,5919 -93419,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c1C,0,0.40483534,5431 -93492,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.3387641,7319 -93495,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cn2ccccc2n1,0,0.3415196,7235 -93526,O=C(NNc1nc2c(F)cccc2s1)c1ccccc1,0,0.47923225,3827 -93527,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.14441003,18012 -93557,CC(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1,1,0.44984728,4411 -93558,O=C(Cc1cccs1)Nc1nnc(-c2ccccc2)s1,1,0.23513603,11749 -93565,CC(=O)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.43824744,4648 -93566,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1,0,0.35419887,6830 -93576,Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15620728,17087 -93577,CC1CCCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.07935711,22442 -93629,CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccccn1,0,0.2483078,11073 -93632,CCc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1,1,0.87549675,130 -93638,CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O,0,0.471864,3949 -93664,COC(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)OC,0,0.27054092,9997 -93671,NN/C(=C\[N+](=O)[O-])Nc1ccccc1,0,0.26407284,10311 -93690,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(Cl)cc1,0,0.65715474,1484 -93691,CCOC(=O)NC(=O)/C(C=Nc1ccc(Cl)cc1)=C(\C)O,0,0.28292927,9443 -93702,Cc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.41397113,5219 -93705,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,1,0.1708207,15965 -93711,CC1(C)CN(c2ccc(CC#N)cc2)C1=O,0,0.22363696,12409 -93721,C=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,0,0.56186813,2577 -93737,CC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.3167112,8086 -93743,CCCNc1cc(COC)nc(-c2ccccc2)n1,0,0.36648262,6471 -93744,COCc1cc(NC(C)C)nc(-c2ccccc2)n1,0,0.36070216,6629 -93790,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Br,0,0.3179314,8045 -93791,Cc1nc(C(=O)NC(C)C)nn1-c1cc(Cl)cc(Cl)c1,0,0.2726381,9905 -93812,CN(C)c1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.35919073,6672 -93816,Cc1nc(C(=O)N(C)C)nn1-c1ccc([N+](=O)[O-])cc1,0,0.14556867,17938 -93832,CNC(=O)c1ccccc1Sc1ccccc1C#N,0,0.34058636,7262 -93833,NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.21624628,12870 -93862,CSc1nsc(/C=C/Nc2ccc(C)c(C)c2)c1C#N,1,0.8030703,409 -93876,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccc(F)cc1,0,0.6857571,1198 -93889,O=C(O)c1cnc(N2CCOCC2)nc1,0,0.07226525,22778 -93909,Cc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0,0.46084437,4159 -93935,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)=C(O)C1,0,0.1269312,19305 -93940,Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1,0,0.3143905,8183 -93963,COc1ccc(S(=O)(=O)n2nc(N(C)C)nc2N(C)C)cc1,0,0.20013648,13934 -93981,O=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.35927138,6671 -93990,CN(NS(=O)(=O)c1ccc(Cl)cc1)c1nc(C(F)(F)F)nc2ccccc12,0,0.6648307,1398 -94019,CN(C)C=NC(=O)/C(C#N)=C/c1ccccc1,0,0.6288487,1803 -94022,Cc1cc(C)n(C(=O)/C(C#N)=C/N(C)C)n1,0,0.24371755,11297 -94023,NNC(=O)c1sccc1OCc1ccc(Cl)cc1,0,0.33024028,7611 -94026,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)NC2=O,0,0.48922545,3657 -94048,O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccccc1,0,0.4824773,3765 -94051,O=S(=O)(NCc1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.37083164,6327 -94062,C/C(=N\NC(=O)c1ccccc1)c1cccc(Br)c1,0,0.39632723,5634 -94074,CCOC(=O)c1sc(NC(=O)CSc2nncn2C)nc1C,0,0.2237988,12398 -94082,CS(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.32718074,7717 -94088,CS/C(=C\[N+](=O)[O-])Nc1ccc(C)cc1,0,0.343242,7184 -94094,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN,0,0.19830783,14059 -94096,CN(C)C(=O)CSc1cnc2ccccc2n1,0,0.1206574,19768 -94114,Cc1noc(/C=C/Nc2ccc(F)cc2F)c1[N+](=O)[O-],0,0.6161052,1927 -94117,CCOC(=O)C1CCN(c2nc(C)cc(C)c2C#N)CC1,0,0.18119566,15243 -94133,Cc1cccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)c1,0,0.33596233,7423 -94145,Cc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1,1,0.73929507,778 -94154,O=C(Nc1ccccc1)OCc1cnc(Cl)s1,0,0.32750654,7705 -94187,CNC(=S)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.14426638,18020 -94212,C#CCn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.25652865,10677 -94217,Cc1ccccc1Cc1ccc(Cl)nn1,0,0.21762696,12785 -94224,Cc1nnsc1Sc1ccccc1,0,0.20801072,13361 -94226,COc1ccccc1Nc1nccc(N(C)C)c1C#N,0,0.43703488,4667 -94234,CN(C)c1ccnc(Nc2ccccc2)c1C#N,0,0.343479,7177 -94237,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.057488073,23206 -94239,COc1cccc(Oc2nccc(N(C)C)c2C#N)c1,0,0.44052893,4595 -94252,Cn1nc(-c2ccccc2)c(C(=O)NC(C(=O)O)c2ccccc2)c1Cl,0,0.49562436,3532 -94257,CCOC(=O)C(C)Sc1nc(-c2ccccn2)ncc1OC,0,0.29419532,8959 -94268,CCCOc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.3580556,6704 -94273,CC(C(=O)NN=C(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.26447415,10294 -94312,CN(C(=O)CS(=O)(=O)Cc1ccccc1Cl)c1ccccc1,0,0.21556361,12910 -94323,COC(=O)N/N=C/c1cc(Br)ccc1O,0,0.35080743,6937 -94338,O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1,0,0.23021334,12038 -94346,CN(C)/N=C1\CCS(=O)(=O)c2sccc21,0,0.2765371,9735 -94369,Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1,0,0.64463955,1627 -94375,CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl,0,0.36028743,6644 -94379,CC(C)(C)C(=O)Nc1cccc2[nH]ncc12,0,0.23158845,11956 -94397,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.23529789,11740 -94398,CCOc1ccc(NC(=O)Cn2nnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.2810028,9517 -94444,O=C(CNCc1ccccc1)Nc1ccc(F)cc1,0,0.26416963,10307 -94452,Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O,0,0.08329938,22279 -94455,CCCn1c(-c2ccc[nH]c2=O)nc2ccccc21,0,0.28452748,9367 -94461,CN(C)/C=C(\C#N)C(=O)Nc1ccc(O)cc1F,0,0.49190462,3609 -94473,CC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.7169054,948 -94478,CCOC(=O)c1cnc2c(cnn2C)c1NCc1ccc(OC)cc1,0,0.45976272,4183 -94480,CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.24538827,11207 -94481,O=C(NNc1nc(-c2ccc(F)cc2)cs1)c1ccccc1,0,0.48773474,3679 -94493,CN(C)C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.4226301,4996 -94507,CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O,0,0.688157,1171 -94523,CNC(=O)c1c(Cl)cnn1-c1ccccc1,0,0.2143518,12992 -94558,COc1ccc(-c2nc3ncnn3cc2C)cc1F,0,0.509454,3287 -94562,NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.2994576,8776 -94569,O=C(NNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1cccs1,0,0.16451776,16453 -94593,CCc1ccc(-c2nnn(CCC#N)n2)cc1,0,0.18130827,15234 -94619,CCOC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1,0,0.274265,9834 -94623,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.16849068,16152 -94653,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.25047138,10958 -94657,CCS(=O)(=O)c1ccc(C(=O)NC2CC2)c(Cl)c1Cl,0,0.18094411,15264 -94659,CCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C,0,0.42782536,4886 -94667,COc1ccc(CCNCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.3517534,6908 -94677,O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/N1CC2CC(C1)c1cccc(=O)n1C2,0,0.29410014,8966 -94725,C=CCC(C(=O)OC)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.21692325,12832 -94731,CC(=O)Nc1nn(C)c2nc(C)cc(C)c12,0,0.202495,13755 -94751,Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.21344963,13045 -94766,CC(C)N(C)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.35450214,6812 -94767,CC1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C(N)=O)C1,0,0.258703,10557 -94801,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1,0,0.25896817,10546 -94817,CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.38213927,6014 -94821,CCOC(=O)CSc1nnc(NC(=O)NC(C)C)s1,0,0.19100328,14580 -94834,Fc1ccc(CNCc2ccccc2Cl)cc1,0,0.41877854,5100 -94841,CO/N=C\CC(=O)Nc1ccc(Cl)c(Cl)c1,1,0.31303513,8242 -94874,CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,0,0.30899948,8401 -94882,COC(=O)C1CC(O)CN1C(=O)NC1CCCCC1,0,0.09802597,21410 -94902,Cc1ccc(-n2c(CNc3cccc(Cl)c3)n[nH]c2=S)cc1,0,0.50831586,3312 -94915,COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C,0,0.15590434,17119 -94967,CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1,0,0.29445064,8946 -95000,C#CC1(NC(=O)NC(C)C)CCCCC1,0,0.18439314,15038 -95012,CCOC(=O)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21,0,0.35309598,6864 -95027,CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.41755998,5136 -95038,O=C1CCC(/C=C/c2ccccc2)=NN1,0,0.58847874,2264 -95068,O=C(Nc1ccc(F)cc1F)c1csc(-c2ccncc2)n1,0,0.39902878,5563 -95072,CNC(=O)c1csc(-c2ccc(Cl)cc2)n1,0,0.37660962,6161 -95081,CCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21,0,0.2616738,10415 -95107,Cc1cc(C)c(S(=O)(=O)CCC(C)C)c(=O)[nH]1,0,0.23924503,11523 -95164,Cc1ccc(OCc2cnc(Cl)s2)c(C)c1,0,0.48222467,3775 -95167,Cn1c(Oc2ccc(F)cc2F)c(C=O)c2ccccc21,0,0.7221686,905 -95190,COc1ccccc1/C=N/OC(=O)c1ccc(F)cc1,0,0.4866429,3704 -95211,S=C(Nc1ccccc1Cl)NC1CC2CCCC(C1)N2C1CC1,0,0.32364267,7850 -95216,CN(C)/C=N/c1c(C#N)cnn1C,0,0.25899538,10544 -95218,Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccccc1,0,0.4055745,5412 -95292,CC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl,0,0.29719555,8852 -95297,CC1CN(CC(=O)NN=C(c2ccccc2)c2ccccc2)CC(C)O1,0,0.30597684,8524 -95308,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.144106,18033 -95377,COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3)c2=O)cc1OC,0,0.5733119,2447 -95386,COc1cccc2c(Cl)c(CCCl)c(C)nc12,0,0.72641015,867 -95399,CCn1c(=O)c(C(C)=O)c(O)c2ccccc21,0,0.25955272,10520 -95402,O/N=C/C1=C(Cl)c2ccccc2CC1,0,0.5356412,2910 -95403,CN1CC(C(=O)c2ccc(F)cc2)C(c2c(F)cccc2Cl)C1,0,0.3251648,7795 -95404,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl,0,0.39025113,5803 -95414,Clc1ccc(-c2ccnc(-n3cccc3)n2)s1,0,0.4306981,4820 -95425,COC(=O)C(C(=O)OC)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.26313606,10353 -95474,N#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1,0,0.34240636,7213 -95475,Cc1ccc(S(=O)(=O)CC(O)COc2ccc(F)cc2Cl)cc1,0,0.5784159,2381 -95500,Brc1nc(Br)n(Cc2ccccc2)n1,0,0.28762427,9234 -95516,CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1,0,0.424382,4953 -95528,Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N,0,0.31612945,8109 -95535,O=C1CC(c2c(F)cccc2Cl)C(n2cncn2)C(O)=C1C1NCCc2ccccc21,0,0.42964095,4842 -95542,COc1ccc(C2NCCc3sccc32)cc1,0,0.41489232,5193 -95575,CN(C)/C=C(\C=O)c1c(Cl)cccc1Cl,0,0.5216164,3114 -95588,CSC(=NC#N)N1CCN(c2c(C)cccc2C)CC1,0,0.20166071,13804 -95613,O=C(O)CSCC(=O)NCc1ccc(Cl)cc1,0,0.106538154,20803 -95616,O=C(c1cc2cc(C(F)(F)F)ccc2s1)N1CCOCC1,0,0.13706131,18574 -95622,CN(C)CCNC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.15141407,17477 -95630,O=C(O)COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21,0,0.56065464,2595 -95644,CCOC(=O)C(O)(CC(=O)c1ccc(Cl)cc1)C(=O)OCC,0,0.41400224,5217 -95686,CN(C)C=NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.45737702,4239 -95702,COc1ccc(Cn2cnc3c(N)c(C)c(C)cc32)cc1,0,0.7087639,996 -95718,COCCN1C(=O)NC(=O)/C(=C\c2ccc(Br)cc2)C1=O,0,0.5239041,3078 -95719,COC(=O)Cc1c(O)ccn(CCc2c[nH]c3ccccc23)c1=O,0,0.2513737,10914 -95740,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1,0,0.38426656,5962 -95746,Nc1nc(N2CCN(c3ccc(F)cc3)CC2)n[nH]1,0,0.23100524,12001 -95758,Cc1noc(NC(=O)c2ccccc2C(F)(F)F)c1C#N,0,0.5120958,3249 -95789,CO/N=C/CC(=O)c1ccc(OC)cc1,0,0.30038112,8743 -95794,COC(/C=C/Nc1ccc(Cl)cc1)=C(C#N)C#N,0,0.7226029,903 -95796,COc1ccnc(Oc2ccc(Cl)cc2)c1C#N,0,0.5578195,2616 -95808,CC(Oc1ccc(Cl)cc1)c1ccnc(N)n1,0,0.23322067,11856 -95814,O=c1c(Cl)c(NCCO)cnn1-c1cccc(Cl)c1,0,0.41203147,5254 -95817,CSc1ccc(C#N)cc1NC(=O)c1ccccc1,0,0.15380606,17284 -95827,COC(=O)c1ccc(-c2ncc[nH]2)cc1,0,0.24877484,11050 -95852,COc1cccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)c1,0,0.38152453,6035 -95853,Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl,0,0.4154646,5179 -95870,COC(=O)C/C(O)=C(/N=Nc1cccc(C(F)(F)F)c1)C(=O)OC,1,0.25550628,10723 -95884,Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)c1,0,0.4257544,4921 -95891,Cc1ccc(Cn2ncn(-c3ccccc3)c2=O)cc1,0,0.34721303,7052 -95906,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.33027974,7608 -95915,O=c1c2ccccc2nc(-c2ccccc2Cl)n1O,0,0.5217052,3112 -95962,O=c1oc(Nc2cccc(Cl)c2)nc2ccccc12,0,0.69750416,1083 -95964,O=C(NC(CCl)c1ccccc1)c1ccc(Cl)cc1,0,0.7601723,649 -95981,C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CCC3[C@@H]1CCC2=O,0,0.42037928,5058 -95991,c1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.53406656,2932 -95999,Cc1c(C)c(C)c(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c(C)c1C,0,0.5083967,3311 -96049,Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1,0,0.2983308,8811 -96071,COc1cccc(C(=O)NCCSc2ccc(F)cc2)c1,0,0.21542154,12920 -96104,CN(C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.25495794,10748 -96134,COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1,1,0.6668729,1382 -96143,N#CC(c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5811131,2354 -96148,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1,0,0.31217343,8279 -96165,C#CCSc1ncc(-c2ccccc2)cn1,0,0.20507954,13567 -96180,CN(C)/C=N/S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.4119774,5256 -96193,CCOC(=O)NC(=O)/C(C#N)=C\Nc1sccc1C(=O)OC,0,0.46613508,4059 -96201,Cc1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.23306909,11865 -96206,O=C(/C=C/NCc1cccnc1)C(F)(F)C(F)(F)F,0,0.48025158,3808 -96218,CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1,1,0.7795477,534 -96225,COC(=O)C1CC(O)CN1S(=O)(=O)c1cccs1,0,0.12475161,19467 -96231,COc1cc(C(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC,0,0.4397689,4615 -96239,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cncn2)nc1,0,0.2504486,10959 -96275,CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=NCC1CCCO1,0,0.36550534,6494 -96291,Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21,0,0.22777864,12160 -96308,CCCCOC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.13215387,18940 -96335,c1ccc(-c2csc(-n3cccn3)n2)cc1,0,0.27778435,9677 -96363,CSc1nc(C)c2c(n1)N(c1ccc(O)cc1)CC2,0,0.4941777,3560 -96382,CSc1ccc(NC(=O)c2cccnc2)cc1C#N,0,0.25901386,10542 -96384,COc1ccc(C(=O)NN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1,1,0.72481215,883 -96401,Cn1cc2cc([N+](=O)[O-])ccc2n1,0,0.19735712,14124 -96424,CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,0,0.36961558,6369 -96433,O=C(O)c1sccc1OCc1ccccc1,0,0.167561,16219 -96440,O=[N+]([O-])c1cccnc1N1CCN(c2ccc(F)cc2)CC1,0,0.323185,7864 -96441,O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1O,0,0.606229,2033 -96480,CCOC(=O)Cn1nc(C)n(-c2ccc(Br)cc2)c1=O,0,0.19898409,14011 -96486,CC(=O)c1nc2ccccc2n1CCc1ccccc1,1,0.29717782,8853 -96494,NNC(=O)COc1ccc(C2SCCS2)cc1,0,0.17638466,15567 -96495,COC(=O)c1sccc1NC(=O)c1ccccc1,0,0.18120752,15241 -96497,Cc1ccc(CC(=O)NCCS(=O)c2ccc(C)cc2)cc1,0,0.16181275,16657 -96552,Cc1cccc(C(=O)Nc2ccnc(-c3ccncc3)n2)c1,0,0.31913653,8011 -96556,CC(=O)c1cnc(-c2ccccn2)s1,0,0.27442774,9825 -96575,O=C(CCl)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1,1,0.87414706,137 -96614,Nc1ccc(OCC(O)C[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1,0,0.2525683,10861 -96631,Cc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1,0,0.21576507,12900 -96634,O=C(Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.16538148,16385 -96659,COC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O,0,0.18556358,14978 -96683,O=c1sc2ccccc2c(=O)n1Cc1ccccc1F,0,0.45657924,4264 -96729,Nc1cc(=O)[nH]c(N2CCN(c3ccccc3)CC2)n1,0,0.21077625,13200 -96733,COc1ccc(CCCC(=O)N/N=C/c2ccc(C)cc2)cc1,0,0.44959497,4418 -96736,C=CCNC(=S)Nc1ccc(Cl)cc1,0,0.24350178,11306 -96762,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1sccc1-n1cccc1,0,0.24203679,11373 -96764,O=C(NNS(=O)(=O)c1ccccc1F)c1sccc1-n1cccc1,0,0.20359446,13671 -96770,OCCNc1cnc2ccccc2n1,0,0.23548417,11722 -96793,COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.6573563,1481 -96807,CCn1cc(S(=O)(=O)c2ccc(C)cc2)[nH]c1=O,0,0.16136172,16692 -96832,Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1,0,0.63819087,1697 -96843,COc1ccc(-n2nc(C(N)=O)c(O)cc2=O)cc1,0,0.21780783,12770 -96844,O=C(CCCCl)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.63571966,1732 -96849,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1CCCN1CCOCC1,0,0.41709203,5146 -96863,COc1cccc(-n2c(C)nn(CCOc3ccccc3)c2=O)c1,0,0.30074754,8729 -96885,COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.26525998,10250 -96910,On1c(-c2ccccc2)nc2ccccc21,0,0.42028287,5063 -96911,COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1,1,0.48333347,3750 -96912,On1c(-c2ccccc2Cl)nc2ccccc21,0,0.49609387,3520 -96934,O=C1CC2C(=O)NCCN2C(=NC(=O)c2ccc(Cl)cc2)N1,0,0.21748936,12795 -96939,CC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1,0,0.28360602,9413 -96944,Cc1cc(NC(=O)CSc2n[nH]c(N)n2)no1,0,0.14166833,18217 -96946,CNC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.19654201,14191 -96968,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2115588,13156 -96972,C#CCNc1c2c(nc3nnnn13)CCCC2,0,0.19825938,14062 -96979,O=C(NCc1cccnc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.1950544,14311 -96980,COc1cccc(CCNCc2c(F)cccc2F)c1,0,0.26650244,10183 -97009,CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.5331234,2952 -97035,CCOc1ccc(CC(C(N)=O)C(N)=O)cc1,0,0.1868423,14890 -97056,CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)nc1C,0,0.30960917,8381 -97061,CCOC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O,0,0.26556984,10234 -97070,O=Cc1ccc(-c2cccc(C(=O)O)c2)o1,0,0.39556733,5660 -97081,COC(=O)c1cccn(CC(=O)c2ccc(Cl)cc2Cl)c1=O,0,0.2645429,10291 -97087,CCCCNc1nc(NC)nc(Cl)c1SC,0,0.33219707,7549 -97102,COc1nccc(-c2ccc(F)cc2)c1C#N,0,0.4693658,3996 -97130,CN(CCc1nnc(N)s1)[N+](=O)[O-],0,0.19346906,14426 -97153,O=C(NC1CC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.20005335,13940 -97170,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1,0,0.15248966,17387 -97194,S=c1[nH]nc(Nc2ccccc2)s1,0,0.24304695,11318 -97196,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.21243961,13113 -97206,CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.32376224,7846 -97211,O=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2,0,0.549834,2717 -97215,CO/N=C/c1c(-c2ccccc2)nn(C)c1Cl,0,0.51538724,3208 -97247,CCc1cc(=O)[nH]c(SCCCF)n1,0,0.18278857,15140 -97255,Fc1cccc2ncnc(OCc3ccccc3)c12,0,0.42380813,4964 -97257,CCN(C(C)=O)c1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.19489643,14324 -97271,Cn1cnnc1SCC(=O)c1ccc(O)c(O)c1,0,0.13599087,18647 -97278,O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.28097203,9519 -97294,N#CCSc1nccc(/C=C/c2ccccc2)n1,0,0.5767177,2403 -97322,CCOc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.39070964,5794 -97328,CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)C2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.2967155,8864 -97339,O=C(Nc1ccccc1)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1,0,0.20534864,13555 -97382,CC(=O)c1cccc(NC(=O)c2ccc(C)o2)c1,0,0.22400871,12382 -97388,CC(=O)Nc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,0,0.65675056,1489 -97451,COc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1,0,0.75469923,679 -97456,CCOC(=O)C1CNc2cc(S(=O)(=O)CC)ccc2O1,0,0.14071694,18287 -97477,O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccccc2)nn1,0,0.2852714,9329 -97491,COc1ccc(-c2ccnc3cc(C(=O)O)nn23)cc1,0,0.062465075,23096 -97498,Cc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.1515974,17463 -97511,Cc1nn(C)c(=O)n1-c1ccccc1,0,0.16644098,16298 -97513,Cc1cc2nccc(-c3ccccn3)n2n1,0,0.18807113,14788 -97518,COc1ccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.3443155,7146 -97535,Nc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O,0,0.21026285,13230 -97536,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.16266613,16606 -97539,CC(=O)c1cnc(-c2ccccc2)s1,0,0.4022859,5490 -97544,CN(CCO)c1cnccn1,0,0.18901524,14724 -97547,Cc1nc2ccc(N3CCN(C)CC3)cc2nc1C,0,0.3581035,6703 -97555,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,0,0.43387514,4733 -97618,CN1N=C(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1=O,0,0.62649083,1827 -97636,CCNC(=S)NNC(=O)C1CCN(Cc2ccccc2)CC1,0,0.13870269,18441 -97637,COC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C(=O)OC,0,0.3212699,7944 -97663,CCOC(=O)C(Cc1ccccc1)c1ccnc2ncnn12,0,0.10719455,20759 -97675,CCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F,0,0.23985599,11490 -97685,OC1/C(=C/c2ccccc2C(F)(F)F)N2CCC1CC2,0,0.36100087,6618 -97737,CC1(C)CN2C(=O)c3ccccc3C2(C)S1,0,0.25445104,10776 -97738,COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.34706292,7062 -97752,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)C)CC2)cc1,0,0.14313965,18111 -97795,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Br)cc1,0,0.19638614,14207 -97846,CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1,0,0.06693472,22950 -97854,COc1cccc(SCC2CSc3nc4ccccc4c(=O)n32)c1,0,0.46710697,4039 -97860,O=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(Cl)cc1,0,0.09663569,21490 -97882,CN(C)/C=N/c1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,0,0.5845486,2317 -97884,CN(C)c1ccc(C(C#N)c2ccccc2)nn1,0,0.25223374,10871 -97891,C(=N/Nc1ncnc2ccccc12)\c1ccccc1,0,0.59945595,2119 -97893,CCOC(=O)c1cnc(/N=C/N(C)C)s1,0,0.25151098,10908 -97900,COC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1,0,0.50726753,3321 -97905,O=c1cc(O)c2ccccc2n1Cc1ccccc1F,0,0.4781428,3847 -97935,CC(=O)Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.20953342,13273 -97958,O=C(Cn1ccc(=O)[nH]c1=O)NCCO,0,0.06881349,22888 -97966,COCCCNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.18970223,14681 -97979,CO/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.29923633,8782 -97982,Cc1nn(CC#N)c(=O)n1-c1ccc(Cl)cc1,0,0.24157445,11402 -97985,Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c(C)c1,0,0.2550565,10741 -98006,C=C(CO)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.3675073,6433 -98007,O=C(COc1ccccc1)NN1C(=O)CSC1=S,0,0.13617976,18634 -98018,CC(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1,0,0.330382,7604 -98037,COC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21,0,0.1214122,19716 -98063,COC(=O)Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.40344337,5467 -98088,CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.18803398,14794 -98097,N#CCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.37230888,6287 -98104,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NCc1cccnc1,0,0.4406146,4590 -98115,O=C(O)Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1Cl,0,0.20883845,13307 -98120,COCc1[nH][nH]c(=O)c1C=NCC(=O)OC,0,0.18073122,15283 -98121,O=c1c(/C=N/N2CCOCC2)c(C(F)(F)F)[nH]n1-c1ccccc1,0,0.35321403,6862 -98127,COc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1,0,0.3288039,7658 -98131,O=c1[nH][nH]c(C(F)(F)F)c1/C=N/N1CCOCC1,0,0.17145588,15922 -98145,Cn1nc(-c2ccccc2)c(CO)c1Sc1ccccc1,0,0.6002489,2104 -98153,CCOC(=O)c1cn2c(C)cccc2n1,0,0.22668555,12230 -98196,COC(=O)c1scc(C)c1NC(=O)C(Cl)c1ccccc1,0,0.34039077,7270 -98198,O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)N1CCOCC1,0,0.5401752,2837 -98222,O=C(NNC(=O)c1sccc1-n1cccc1)Nc1ccccc1,0,0.221148,12565 -98241,O=c1[nH][nH]cc1C=NCc1cccc(C(F)(F)F)c1,0,0.44310057,4546 -98243,COCc1[nH][nH]c(=O)c1C=Nc1ccc(OC(F)(F)F)cc1,0,0.4347329,4712 -98245,Cc1[nH][nH]c(=O)c1C=NCc1ccc(Cl)cc1,0,0.4613435,4151 -98249,Cc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1,1,0.70990056,989 -98253,O=C(NNC(=O)c1c(F)cccc1F)c1ccccc1-n1cccc1,0,0.23329964,11848 -98265,C#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl,0,0.27902064,9614 -98276,O=C(Cn1cnc(Cl)c1Cl)c1ccccc1,0,0.339317,7302 -98279,S=c1[nH]nc(-c2cccs2)n1/N=C/c1c(Cl)cccc1Cl,0,0.6358511,1729 -98313,Cc1cccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)c1,0,0.2620788,10397 -98340,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1,0,0.77684337,547 -98360,COc1cccc(NC(=O)Nc2nnc(CC(=O)Nc3ccccc3)s2)c1,0,0.2871763,9250 -98365,S=c1[nH]cc(-c2ccccc2)[nH]1,0,0.17166018,15906 -98369,Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.2845898,9362 -98382,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1,0,0.44959784,4416 -98398,O=C(O)Cc1c(C(=O)O)[nH]c2ccc(C(=O)O)cc12,0,0.12350143,19567 -98419,COc1ccccc1CNCC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.37859976,6109 -98425,CCC(C(=O)O)N1C(=O)C2CCCCC2C1=O,0,0.11546225,20186 -98426,Cn1c(=O)oc2cc(NC(=O)CCl)ccc21,0,0.8475824,222 -98431,NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.4557691,4287 -98450,O=c1[nH]cc(COCC(F)CCl)c(=O)[nH]1,0,0.5000626,3433 -98488,CN(C)c1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1,0,0.15695234,17033 -98506,O=C(O)COc1ccccc1/C=N/NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.55496955,2661 -98528,COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC,0,0.49015483,3642 -98561,C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)Cc1csc(N)n1,0,0.15869528,16899 -98588,COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3C)c2N)cc1,0,0.27984005,9575 -98590,O=C(NO)c1ccccc1C(F)(F)F,0,0.2282852,12129 -98593,NC(=O)C[n+]1ccc(/C=N/O)cc1,0,0.14423977,18026 -98598,NC(=O)C[n+]1cccc(C(N)=O)c1,0,0.13450961,18775 -98634,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c[nH]c2ccccc12,0,0.4078867,5351 -98651,O=[N+]([O-])c1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.48630106,3715 -98654,NNC(=O)Cc1nnc(N)s1,0,0.1890313,14723 -98655,CC(=O)n1cc(/C=N/NC(N)=S)c2ccccc21,0,0.2574227,10624 -98692,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.06195356,23106 -98721,O=Nc1onc(-c2ccc([N+](=O)[O-])cc2)c1NO,0,0.2901781,9118 -98723,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1,0,0.40085953,5526 -98736,Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.7643072,626 -98762,Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1,0,0.13967372,18368 -98767,Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1C,0,0.6007231,2099 -98776,COc1cc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC,0,0.25671256,10667 -98803,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)cc2)cc1,0,0.28078595,9527 -98804,Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)no1,0,0.42541954,4931 -98806,O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)o1,0,0.27966917,9587 -98820,Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCC3)c1,0,0.4752685,3890 -98861,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(oc3ccccc32)c1=O,0,0.4286033,4866 -98917,O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1,0,0.27578533,9768 -98920,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1C,0,0.2733941,9872 -98939,COC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)c2ccccc12,0,0.44066906,4587 -98954,CC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1,0,0.40815583,5346 -99038,O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1,0,0.6258695,1833 -99042,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(F)c3)ccc2c1=O,0,0.19829161,14060 -99043,Cc1ccccc1NC(=O)NC(N)=O,0,0.12949239,19132 -99046,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC,0,0.18713982,14869 -99050,CC(C)c1nnc(NC(=O)c2cccc(NC(=O)C(F)(F)F)c2)s1,0,0.21272923,13093 -99054,O=C(O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.19588748,14240 -99071,O=C(O)c1ccc(N2C(=O)CC(SC(=NCc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1,0,0.35431862,6825 -99089,Cc1ccccc1Cn1nnc(-c2ccc(C(=O)O)cc2)n1,0,0.1519493,17432 -99111,O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12,0,0.23300865,11871 -99116,COc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.12872942,19183 -99117,COc1ccc(O)c(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)c1,0,0.37467116,6219 -99126,Cc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.29339933,8989 -99131,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1,1,0.5383198,2864 -99156,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1,0,0.75212336,698 -99157,Cc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21,0,0.59879804,2129 -99168,O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.45241883,4362 -99182,O=c1[nH]c(Nc2ccc3c(c2)OCCO3)nnc1Cc1ccc(Cl)cc1,0,0.53398234,2936 -99187,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccc(Cl)cc1,0,0.801477,419 -99192,O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccc(C(=O)O)cc1,0,0.6331834,1764 -99211,Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O,0,0.6531066,1523 -99227,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)ccc1O,0,0.37297475,6267 -99265,Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.29493383,8936 -99279,O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.1032232,21032 -99288,COC(=O)c1cc(Nc2cc(C)c3ccc(O)cc3n2)cc(C(=O)OC)c1,1,0.55300725,2680 -99308,CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1,0,0.5825359,2338 -99309,Cc1c(NC(=O)c2cc(-c3ccccc3O)on2)c(=O)n(-c2ccccc2)n1C,0,0.26792583,10122 -99314,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.17568402,15617 -99315,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1Cl,0,0.18844779,14771 -99317,C=CCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.19402306,14388 -99332,Cc1ccccc1Cn1c(C)cc(C)c(C#N)c1=O,0,0.45630744,4272 -99353,O=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1,0,0.32910344,7643 -99371,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1,0,0.103067815,21046 -99413,COC(CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1)OC,0,0.25962868,10515 -99415,NC(=O)Cc1nnc(N)s1,0,0.12345963,19571 -99428,COc1ccc(Nc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.72586185,872 -99438,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1,0,0.20633535,13472 -99451,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1,0,0.33643153,7401 -99468,CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2)nn1,0,0.16868792,16141 -99480,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC,0,0.1321623,18938 -99502,Cc1ccccc1-n1c(N)c(C(=O)Nc2ccc(F)cc2)sc1=S,0,0.67801744,1263 -99506,COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1,0,0.92839956,34 -99521,O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(F)cccc1F,0,0.54034394,2834 -99529,CC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.15017141,17563 -99530,CC12CCC(C/C1=N/O)C2(C)C,0,0.32487,7807 -99540,CC(O)CCc1ccc(O)cc1,0,0.21603785,12883 -99544,COc1c(OC)c(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1OC,0,0.4594401,4198 -99572,CC(C)(CO)C(O)C(=O)NCCC#N,0,0.23335819,11844 -99584,COc1ccc2c(c1OC)C(=O)OC2,0,0.24978258,10995 -99596,Cc1ccc(C)c2sc(NC(=O)CN3C(=O)CCC3=O)nc12,0,0.24487796,11237 -99605,Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(Cl)c3)c2=O)no1,0,0.20851865,13323 -99614,O=C1NCCc2c1[nH]c1ccccc21,0,0.3670435,6448 -99624,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccc(Cl)cc1,0,0.24648407,11148 -99700,Cc1oc2c(c1C(=O)O)C(=O)c1ccccc1C2=O,0,0.57997334,2364 -99702,CNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.4164023,5160 -99703,Cc1nnc2ccc(-c3ccc(NS(C)(=O)=O)cc3)nn12,0,0.16267951,16603 -99750,CC1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC(C)O1,0,0.19170043,14541 -99758,COc1ccc(CC(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC,0,0.19986328,13951 -99764,CC(O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.062140577,23102 -99788,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.51804346,3164 -99838,CC(=O)c1cnc2scnn2c1=O,0,0.15603828,17102 -99846,CN(C)C(/C=C/Nc1cccc([N+](=O)[O-])c1)=C(C#N)C#N,0,0.46469575,4079 -99851,CNc1[nH]ncc1[N+](=O)[O-],0,0.14977552,17599 -99858,CSc1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N,0,0.73993564,776 -99915,Cc1ccc(Nc2nc(/N=C/NO)n[nH]2)cc1C,0,0.41316468,5233 -99921,O=c1cc(CO)occ1OCc1c(F)cccc1Cl,0,0.39154306,5770 -99922,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1,0,0.4896426,3648 -99937,O=c1[nH][nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12,0,0.45920786,4204 -99949,O=C(O)c1ccccc1-c1cn2cc(Cl)ccc2n1,0,0.29166442,9057 -99952,CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n2ccccc12,1,0.28452244,9368 -99956,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,0,0.72615254,868 -99960,O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(F)cc1,0,0.39844063,5580 -99961,Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12,0,0.1858224,14957 -99992,COc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1,0,0.4299737,4834 -100003,N#Cc1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.33042216,7601 -100008,Cc1cc2ncc(C(N)=O)cn2n1,0,0.12317321,19591 -100025,CC(=O)c1cnc(Nc2cccc(C)c2)s1,0,0.32260528,7885 -100037,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.097244695,21449 -100049,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccn1,0,0.15460396,17216 -100077,C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1,0,0.16378826,16519 -100087,CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2F)=C(/[O-])c2ccc3c(c2)OCCO3)cc1,0,0.8178279,321 -100112,Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1C,0,0.19626416,14215 -100120,CS(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.22472349,12342 -100147,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccco2)c1C,0,0.24435046,11266 -100174,Cc1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1Br,0,0.25055912,10953 -100193,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1,0,0.4689022,4003 -100222,CCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1,0,0.28039947,9543 -100247,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.48062336,3801 -100261,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.16586605,16341 -100276,CSc1ncccc1C(=O)Nc1nnc(C2CC2)s1,0,0.19255236,14490 -100288,CCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1,0,0.098776795,21358 -100298,CO/N=C/C(C#N)=C/c1cc(C(=O)c2ccc(F)cc2)cn1C,0,0.76964337,584 -100317,CC(C)(C)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.19726178,14132 -100323,O=C(O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.4101898,5292 -100333,Cc1ccc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])c1,0,0.14037623,18313 -100343,CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.55612,2642 -100359,O=C1OCCC1Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.37081656,6331 -100369,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.07220051,22785 -100379,O=C(CSc1nnc2ccccn12)NCCc1ccc(F)cc1,0,0.09698556,21466 -100381,CCN(C(=O)CSc1cc(C)c2ccccc2n1)C1CCS(=O)(=O)C1,0,0.10506015,20909 -100385,CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)s1,0,0.118317105,19959 -100395,CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.40814212,5347 -100410,CN(NC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21,0,0.4331849,4753 -100441,C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2cccs2)n1,0,0.33050236,7600 -100457,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.3545206,6810 -100509,S=c1[nH]nc(CN2CCCCC2)n1-c1ccc(Cl)cc1,0,0.3054548,8541 -100529,c1ccc(CN2CCC(Nc3ncnc4sccc34)CC2)cc1,0,0.40579933,5405 -100547,N#Cc1ccccc1CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.30706757,8479 -100556,CCSc1nnc(NC(=O)[C@H](C)N2C(=O)C3CC=CCC3C2=O)s1,0,0.113109395,20345 -100565,S=C(Nc1ccccc1Cl)N1CCCCCC1,0,0.23509005,11753 -100583,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(NC(C)=O)cc1,0,0.27280295,9900 -100592,CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.62599266,1829 -100661,CC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.19385917,14402 -100675,COc1ccc(C/C(C)=N/NC(=O)c2ccc(C)cc2C)cc1,0,0.3950774,5672 -100692,Cc1cnc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cn1,0,0.098607,21367 -100694,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCCCC2)c1,0,0.0359876,23434 -100713,COc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1OC,0,0.116942495,20064 -100727,O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CC1,0,0.08460041,22221 -100751,CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1Cl,0,0.20121247,13840 -100758,FC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1,0,0.6517259,1544 -100771,COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1,0,0.5177208,3168 -100819,CCCC(=O)OCC(=O)Nc1ccccc1C#N,0,0.0535533,23273 -100827,Cc1c(NC(=O)C(C)OC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.11660573,20101 -100834,COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2F)c1,0,0.24984819,10988 -100838,CCOC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12,0,0.6658817,1387 -100842,CCC(CO)NC1=CC(=O)CCC1,0,0.18026882,15309 -100854,COc1cc(OC)c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.17078578,15966 -100862,CN(CC(=O)Nc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1,0,0.23160788,11954 -100868,CC(=O)Cn1c(CN2CCCC2)nc2ccccc2c1=O,0,0.1628328,16587 -100872,CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)C2CC=CCC2C1=O,0,0.1587155,16895 -100879,CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)(C)C)cc3)nc2c1,0,0.6228565,1860 -100898,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NC1CCS(=O)(=O)C1,0,0.15150152,17471 -100901,CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.1452785,17952 -100928,CCCn1nnc(NC(=O)/C=C/c2ccccc2)n1,0,0.35107583,6928 -100935,CCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5285989,3018 -100943,CCN(C(=O)C(C)Cl)c1ccccc1,0,0.123816855,19537 -100968,COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC,0,0.1202325,19811 -100971,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1c(F)cccc1F,0,0.102080666,21123 -100987,Fc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1Cl,0,0.25609362,10690 -100989,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1OC,0,0.021731403,23453 -100992,NC(=O)CCCSc1nc2ccccc2[nH]1,0,0.13060431,19061 -101006,COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1,0,0.09816914,21399 -101007,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.36120015,6608 -101019,CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.073846586,22698 -101033,C/C(=N\NC(=O)c1ccccc1)c1ccccc1F,0,0.32669598,7737 -101035,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.072997324,22740 -101036,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cccnc1,0,0.17666787,15552 -101056,Cc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(C)c1,0,0.07358232,22712 -101059,CC(C)CC(CC(C)C)=NNC(=O)c1ccc(CSc2nncn2C)cc1,0,0.122000344,19664 -101061,CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1,0,0.4066064,5381 -101083,CCOc1ncccc1C(=O)OCc1cccc([N+](=O)[O-])c1,0,0.24925771,11021 -101105,O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)nc1,0,0.28590906,9303 -101106,COc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],0,0.13642877,18614 -101109,CCOC(=O)c1sc(N=NC2=C(O)CCCC2=O)c(C(=O)OCC)c1C,0,0.44048885,4597 -101136,Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.5393131,2853 -101147,COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nnc(N)s1,0,0.059524123,23167 -101175,Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1C,0,0.31075194,8339 -101178,CCN(C(=S)Nc1ccc(C(C)=O)cc1)C1CCCCC1,0,0.19128844,14559 -101201,COc1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1,1,0.40948635,5309 -101240,COCCN=c1scc(-c2cccs2)n1/N=C(\C)c1ccco1,0,0.39051276,5797 -101241,Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1F,0,0.23910084,11533 -101252,CSCCCNC(=S)N1CCc2ccccc2C1,0,0.1275547,19260 -101300,C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(N2CCOCC2)cc1,0,0.3019284,8689 -101303,CCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.07479921,22665 -101322,CC(=O)Cc1nsc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.3625131,6579 -101325,Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccnc1)CCCC3,0,0.64248765,1642 -101330,Cn1nnnc1SCc1ccc(Cl)cc1,0,0.2419049,11382 -101332,O=C(CCl)NN1C(=O)NC2(CCCCC2)C1=O,0,0.6049295,2048 -101339,CSc1ncccc1C(=O)OCC(=O)N(C)C,0,0.11565935,20170 -101343,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.48087376,3796 -101345,CCNC(=O)COC(=O)c1sccc1C,0,0.11099388,20498 -101360,CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1,0,0.44339493,4541 -101376,Cc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.41520938,5189 -101387,CCOC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1,0,0.39521837,5665 -101390,N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1)c1ccccc1,0,0.1270055,19298 -101401,C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC)cc2)c1C,0,0.3423157,7216 -101428,COc1ccc(NC(=O)CSCC(=O)NCCc2ccccn2)cc1,0,0.06695516,22948 -101432,O=C(NCc1ccc(F)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.26620507,10199 -101449,COc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1,0,0.5935792,2202 -101463,Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1,0,0.6795101,1249 -101496,CCOc1ccc(CC(=O)Nc2nccs2)cc1,0,0.25201893,10881 -101522,CCOc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.10889346,20650 -101565,Cc1ccccc1OCC(=O)OCC(=O)NCC1CCCO1,0,0.05820648,23193 -101572,O=C(OCC(=O)N1CCCC1)c1cc(Br)ccc1Cl,0,0.1401991,18322 -101600,O=C(COC(=O)c1ccccn1)Nc1ccccc1OC(F)F,0,0.10868226,20670 -101608,CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,0,0.08245576,22305 -101612,CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.14128028,18251 -101618,COc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1,0,0.17211208,15877 -101647,NC(=O)NOCc1ccccc1,0,0.15383844,17281 -101658,CCN(CC)CCCSc1nc2ccccc2s1,0,0.31539667,8140 -101662,Fc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.62283975,1861 -101665,COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1,1,0.88331777,107 -101668,CC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1,0,0.563586,2560 -101687,O=S(=O)(c1ccccc1)c1ccc(C(F)(F)F)cn1,0,0.2952848,8924 -101705,CSCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.13246447,18911 -101709,O=C(COC(=O)c1ccc(Br)cc1)Nc1ccccc1Br,0,0.1275037,19266 -101736,CC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1,0,0.68977875,1154 -101741,Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.6481891,1586 -101758,C/C(=N\n1cnnc1)c1ccccc1,0,0.1458871,17912 -101762,CCN(CC)CCNC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1,0,0.19556005,14266 -101771,COCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O,0,0.41556564,5176 -101773,CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Cc1ccccc1,0,0.20476513,13591 -101802,N#Cc1ccc(CSc2nnc3ccccn23)cc1,0,0.11078042,20516 -101806,O=C(COC(=O)C1=COCCO1)Nc1ccc(OC(F)F)cc1,0,0.10119507,21199 -101828,CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.17640646,15566 -101831,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2n1,0,0.6218999,1873 -101838,Fc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1,0,0.47059795,3972 -101842,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.10593701,20849 -101844,CCOP(=O)(OCC)C(NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1,0,0.26641697,10187 -101867,Cc1ccc(N2C(=O)C(F)(F)C2c2ccccc2)cc1,0,0.42633706,4914 -101868,CCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.26163882,10416 -101891,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccccc3C(C)(C)C)nn12,0,0.1355274,18681 -101898,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccn1C,0,0.14878744,17687 -101912,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC(C)C)cc1,0,0.38832855,5862 -101917,Cn1c(SCC(=O)N2CCCC2=O)nc2ccccc21,0,0.12417213,19510 -101922,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1OC,0,0.051162634,23309 -101926,COc1ccc(C(=O)CCN2CCc3cc(OC)c(OC)cc3C2)cc1,1,0.54972386,2721 -101985,Cc1c(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.08091521,22381 -102000,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.18393433,15063 -102011,COc1ccccc1NC(=O)Cn1c(=O)c(N(C)C)c(N)n(C)c1=O,0,0.14801915,17756 -102022,CC(=O)Nc1ccc(/C=N/N2CCCCC2)cc1,0,0.29812872,8816 -102030,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.15401618,17269 -102039,Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O,0,0.20101449,13861 -102066,CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)C2CCCCC2C1=O,0,0.11209072,20424 -102082,Cc1ccc(N2C(=O)N(CC(=O)NC(N)=O)C(=O)C2C)cc1,0,0.12025583,19808 -102086,C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O,0,0.25915864,10537 -102095,COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1OC,0,0.3849133,5942 -102111,CC(C)N(C(=O)COC(=O)c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)n1)C(C)C,0,0.1479808,17759 -102127,O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.6193496,1890 -102139,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.11518555,20215 -102154,S=c1[nH]nc(Cc2ccccc2)n1-c1ccc(Cl)cc1,0,0.45472676,4307 -102165,CN1CCN(/N=C/c2ccc(Br)cc2)CC1,0,0.26984322,10034 -102170,CSc1ncccc1C(=O)OCC(=O)c1ccccc1,0,0.14943697,17633 -102172,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2CC,0,0.06497713,23017 -102184,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.13747926,18536 -102192,NNC(=S)NC1CCCCC1,0,0.26907974,10073 -102213,O=C(CC1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F,0,0.31973064,7994 -102217,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(Cl)c2)cc1,1,0.20545025,13545 -102236,CC(C)c1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.123835675,19535 -102243,O=C(CCc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.12288771,19603 -102253,COc1ccccc1/C=C/C(=O)OCC(=O)NCCC1=CCCCC1,0,0.2379803,11581 -102266,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C#N)s1,0,0.05293523,23281 -102279,CC1=C/C(=N\NC(=S)NCc2ccccc2)CC1,0,0.3088299,8407 -102292,Cc1nnc(C)n1N,0,0.15141812,17476 -102293,CC(=O)Nc1sc2c(c1C#N)CCC2,0,0.49336848,3579 -102301,NC(=Nc1ccccc1)c1ccccc1,0,0.32905743,7646 -102305,CC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1,1,0.29790685,8825 -102343,COc1ccc(OC)c(C(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,0,0.5325692,2959 -102346,CCOc1ncccc1C(=O)OCC(=O)c1ccccc1,0,0.16662978,16284 -102347,COc1ccc(NC2=NC(C)(C)CS2)cc1,0,0.260571,10470 -102358,O=C1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2)C1,0,0.15819731,16936 -102359,COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1,0,0.2781093,9659 -102362,COc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1,0,0.18787055,14813 -102384,CC1CCN(CC(=O)c2cccs2)CC1,0,0.38254216,6002 -102396,NC(=O)COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.107568875,20739 -102400,C/C(=N\NC(=S)NCCc1ccccc1)c1cccc(Br)c1,0,0.45919907,4205 -102411,COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.5550099,2659 -102440,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccc(F)cc1,0,0.048034076,23351 -102460,COc1cccc(/C=N/NC(=S)Nc2cccnc2)c1,0,0.27710927,9705 -102478,Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1,0,0.52234954,3103 -102483,COc1ccccc1CNc1nc(-c2cc(C)n(C)c2C)cs1,0,0.7287062,850 -102509,CC(=O)c1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1,0,0.1478831,17765 -102532,COc1ccc(C(CNC(=O)c2cc3ccccc3o2)N2CCCCC2)cc1,0,0.36943898,6376 -102561,CC(C)CNC(=O)CSc1nnc2ccccn12,0,0.12070665,19766 -102567,COc1cccc(CNC(=O)c2n[nH]c3ccccc23)c1,0,0.23768859,11600 -102589,Cc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3Cl)C(=O)C2C)cc1,0,0.18443683,15034 -102604,Nc1ccccc1NC1CCCCC1,0,0.24080166,11446 -102617,Cc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1,0,0.26988873,10028 -102641,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1N,0,0.102550514,21091 -102659,O=C(COC(=O)CC1CCCC1)Nc1ccc(OC(F)F)cc1,0,0.060109384,23158 -102660,CN(C(=O)COC(=O)CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.06394928,23060 -102685,O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.35390747,6842 -102687,CCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.10685504,20779 -102707,CN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.14420421,18030 -102715,O=C(CNC(=O)c1ccccc1Cl)OC1CCOC1=O,0,0.08877849,21988 -102717,COc1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.09262791,21742 -102772,CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1)N(C)C,0,0.11777753,19987 -102781,CNC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.076173574,22597 -102802,Cc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1,0,0.7003051,1065 -102803,Cc1cc(NC(=O)CSc2ncnc3sccc23)no1,0,0.29438883,8952 -102813,CC(Cc1cccs1)NCc1ccccc1,0,0.29227543,9029 -102825,S=c1[nH]ccn1-c1ccc(Cl)cc1,0,0.26237506,10382 -102845,COc1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1OC,0,0.5411572,2827 -102849,NC(=O)COC(=O)CC1CC2CCC1C2,0,0.08532662,22180 -102859,COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1OC,0,0.50848323,3308 -102864,CCOC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C)cc1,0,0.14673617,17857 -102866,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Br)o1,0,0.11719095,20034 -102871,Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1,0,0.5309881,2982 -102894,Cc1nc(SCC(=O)NC(=O)NC(C)C)nc(C)c1C,0,0.15007006,17577 -102901,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(C)s2)cc1,0,0.18877314,14744 -102909,Cn1c(N)c(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(=O)n(C)c1=O,0,0.22184794,12513 -102928,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F,0,0.12378628,19540 -102936,Cc1ccc(CNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.10523674,20894 -102944,CCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCC(C)C,0,0.1684594,16153 -102945,CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N,0,0.21192978,13139 -102952,COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC,0,0.36814722,6415 -102954,O=C(CCl)Nc1ccccc1C(=O)c1ccccc1,1,0.8593417,181 -102969,COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.09330385,21698 -102977,CC(C)N(C(=O)COC(=O)c1cncc(Br)c1)C(C)C,0,0.19402912,14387 -102978,COc1cccc(OC)c1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.15956138,16831 -102982,C/C(CCC(C)C)=N\NC(=S)NCc1ccccc1,0,0.289306,9150 -102998,COc1ccccc1OC(=O)CCc1nc2ccccc2s1,0,0.3854885,5926 -103014,CCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1,0,0.26363274,10333 -103017,CC(O)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.46796957,4017 -103020,O=C(CCNC(=O)c1ccco1)Nc1cccc(Br)c1,0,0.10401539,20978 -103072,Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C,0,0.20173675,13797 -103087,CCC(C)CCCCNC1=NCCS1,0,0.20319961,13699 -103092,CC(C)Cn1c(N)c(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(=O)n(C)c1=O,0,0.11263543,20386 -103094,CCOc1ncccc1C(=O)Nc1nnc(C(CC)CC)s1,0,0.13479134,18752 -103134,Cc1cc(C)c(C(N)=O)c(Cl)n1,0,0.27846533,9645 -103149,O=C(COc1ncnc2ccccc12)NCCc1ccccc1,0,0.23158671,11957 -103153,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC(F)(F)F,0,0.19081019,14595 -103158,Nn1c(SCc2cn3cc(Cl)ccc3n2)nnc1-c1ccncc1,0,0.22143532,12543 -103172,O=C(COc1ccc2ccc(=O)oc2c1)N1CCc2ccccc21,0,0.23265658,11896 -103199,Clc1ccc(N/N=C/c2cccs2)nn1,0,0.28113008,9506 -103200,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1,0,0.25825775,10576 -103225,CCN(CC)CCCC(C)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.22229296,12481 -103229,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC(C)c2ccccc2)s1,0,0.07400817,22690 -103231,COC(=O)C1CCN(C(=O)CSc2nc3ccc(OC)cc3[nH]2)CC1,0,0.09883146,21352 -103234,COc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1,0,0.5336871,2941 -103258,CCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.05858073,23185 -103261,CCOC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.6704642,1349 -103265,C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C,0,0.4402575,4602 -103266,Nc1c(N(CCO)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.5200642,3137 -103289,COc1ccc(/C=C(\C#N)C(=O)OCCNC(=O)c2ccncc2)cc1,0,0.15600248,17107 -103317,Cc1ccccc1NCc1nnc2n1CCCCC2,0,0.19522172,14295 -103338,CCc1cccc(CC)c1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.09039373,21896 -103377,CCN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.19575053,14244 -103385,Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(C)c1=O,0,0.121179424,19733 -103406,CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1,0,0.16638713,16302 -103424,Cc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)c(C)o1,0,0.11154527,20459 -103437,Cc1ccc(NCc2nnc3n2CCCCC3)c(C)c1,0,0.20967585,13265 -103453,COc1ccc(/C=C/C(=O)N(c2ccccn2)C2CCCCC2)cc1OC,0,0.5653593,2529 -103475,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1,0,0.24855359,11063 -103499,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCCCC1,0,0.14214471,18179 -103535,CCC(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.13576335,18664 -103538,OC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.37592977,6180 -103539,CN1/C(=C\C(=O)COC(=O)c2ccco2)C(C)(C)c2ccccc21,0,0.35883242,6684 -103553,COc1ccc(/C=C2\SC(=O)N(CCn3cnnn3)C2=O)cc1,0,0.5098281,3281 -103561,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1,0,0.12633416,19344 -103575,COc1cc(OC)c(C(=O)NCCCn2ccnc2)cc1OC,0,0.19346115,14428 -103587,Cc1ccccc1NP(=O)(c1ccccc1)c1nc2ccccc2s1,0,0.8076107,381 -103593,CCCC(C)NC(=O)c1cccc(Oc2ccccc2)c1,0,0.27177602,9943 -103619,COc1cc(C(=O)N=c2sc3ccccc3n2C)cc(OC)c1OC,0,0.70084685,1062 -103636,COCCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.088445514,22007 -103642,Cn1c(N)c(C(=O)COC(=O)c2ccccn2)c(=O)n(C)c1=O,0,0.13309321,18875 -103643,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])cc1Cl,0,0.22285059,12454 -103695,CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc(Cl)cc1,0,0.131124,19022 -103710,CNC(=O)COC(=O)/C=C/c1ccco1,0,0.21568319,12904 -103739,Cc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,1,0.42950028,4846 -103740,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21,0,0.5872307,2287 -103751,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(N)s1,0,0.43212423,4780 -103753,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(OC)c(OC)c1,0,0.29909995,8787 -103762,Cc1ccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.24738017,11111 -103807,O=C(c1cnc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1,0,0.31754524,8063 -103808,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1cccc(Br)c1)CS2,0,0.09871804,21362 -103811,CCOC(=O)N/N=C(\C)c1ccc(C)o1,0,0.1815242,15216 -103813,CCN1CCN(c2ccc(N)c(C)c2)CC1,0,0.27430525,9831 -103814,CN1CCN(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)CC1,0,0.52183753,3108 -103820,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.5648779,2536 -103821,COc1cc(C(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC,1,0.47931856,3825 -103827,CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)NC(=O)N1,0,0.099516496,21304 -103833,O=C(CSc1nc2ccccc2[nH]1)NCc1ccc(F)cc1,0,0.31681892,8080 -103835,CCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1,1,0.7081181,1002 -103849,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1cccc([N+](=O)[O-])c1,0,0.16381174,16516 -103850,O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.15238607,17395 -103852,COc1cc([N+](=O)[O-])cc2sc(NC(=O)C(C)(C)C)nc12,0,0.50841933,3309 -103863,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CCc3ccccc3)C2=O)cc1,0,0.14352806,18079 -103871,CCOC(=O)NC(=O)COC(=O)c1cccc2ccccc12,0,0.15173115,17449 -103874,Cn1c(=NC(=O)c2cccc([N+](=O)[O-])c2)sc2ccccc21,0,0.47913405,3829 -103884,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.19940753,13982 -103890,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,0,0.62492144,1840 -103891,CCNc1ccc(C(=O)OCC(=O)NC(=O)NCC(C)C)cc1[N+](=O)[O-],0,0.20039068,13906 -103895,CC(=O)Nc1ccc(C2NC(=S)N(c3ccccc3C(F)(F)F)C(C)=C2C(=O)N2CCOCC2)cc1,0,0.25065976,10950 -103910,O=C(CN1CCCCCC1)Nc1ccccc1,0,0.19041558,14627 -103912,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.032622833,23442 -103916,C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1,0,0.21975659,12645 -103933,O=C(CSc1ccc(F)cc1)NC(=O)NCc1ccccc1,0,0.19805945,14074 -103946,COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1OC,0,0.48417294,3738 -103966,O=C(c1ccc(Br)cc1)c1sc(N2CCOCC2)nc1-c1ccccc1,1,0.80789113,379 -103974,Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.14100066,18266 -103976,CC(C)(C)NC(=O)NC(=O)COC(=O)c1c(F)cccc1Cl,0,0.13092157,19037 -103987,O=C(CSc1nnc2ccccn12)NCCc1ccc(Cl)cc1,0,0.15593897,17114 -103988,O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1,0,0.16837262,16161 -103991,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1,0,0.273623,9859 -103995,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1,0,0.3279992,7689 -103999,O=C(CCCCCNC(=O)c1ccccc1)C[N+](=O)[O-],0,0.35821688,6697 -104012,CCSC(=Nc1ccccc1)Nc1ccccc1,0,0.3321518,7551 -104093,COc1ccccc1NC(=O)NCC(=O)Nc1c(C)cccc1C,0,0.12275044,19615 -104098,CC(=O)/C(N=Nc1cc2c(cc1[N+](=O)[O-])OCCO2)=C(\C)O,0,0.25369352,10807 -104108,COc1ccc(C(=O)N=c2sc3ccccc3n2C)cc1,0,0.5050616,3349 -104117,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)c1,0,0.20400749,13645 -104119,COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C)nc2c1,0,0.5030524,3382 -104122,Cc1ccc(Oc2ccc(Cl)cc2N)cc1,0,0.5627813,2568 -104123,CN(C)c1ccc(N/C=C/C(=O)C(F)(F)F)cc1,0,0.5626737,2571 -104132,Cc1cccc(C)c1NC1=NCCCCC1,0,0.30816695,8436 -104141,Cc1c(NC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.12389551,19531 -104164,CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1,0,0.2354154,11728 -104168,C/C(=N\NC(=O)NC1CCCCC1)c1ccco1,0,0.1910033,14579 -104173,O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.22957645,12066 -104198,COC(=O)C1C(c2ccc(OC)cc2)NC(=O)NC1(O)C(F)(F)Cl,0,0.19658713,14186 -104252,COc1cccc(-c2nc(CCl)cs2)c1,0,0.44716576,4466 -104258,Cc1cc(Cl)nc2c(C(C)C)cccc12,0,0.6223626,1867 -104263,C/C(=N\Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1,0,0.27882278,9627 -104273,CC(C)(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.1932216,14441 -104286,O=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1Cl,0,0.09845798,21376 -104296,CCN(CC)c1ccc(C(=O)OCc2c(C)noc2C)cc1,0,0.36563152,6490 -104315,Cc1noc(C)c1CSc1nnc(-c2ccccc2)o1,0,0.2168425,12837 -104343,CCOC(=O)C1CCCN(C(=O)COc2ccccc2F)C1,0,0.0590355,23174 -104391,Cc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1,0,0.20251095,13753 -104396,COC(=O)CSc1nc2cc(OC)ccc2n1C,0,0.21750668,12793 -104445,CC(C)Cn1c(N)c(C=O)c(=O)n(C)c1=O,0,0.5055815,3340 -104453,Cc1ccc(-c2nnc(N3CC(C)OC(C)C3)c3ccccc23)cc1,0,0.3714929,6305 -104461,COc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OC(F)F,0,0.46145388,4148 -104464,CNC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.0903601,21899 -104466,Fc1cccc(Cl)c1/C=N/Nc1ccccn1,0,0.3688973,6392 -104468,Cc1ccc(N(C(=O)c2ccco2)C2C=CS(=O)(=O)C2)cc1,0,0.21036552,13218 -104480,COCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1,0,0.50065947,3416 -104487,Fc1cccc(/C=N/Nc2ccccn2)c1,0,0.26850715,10097 -104501,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.2125578,13102 -104508,O=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F,0,0.43628207,4685 -104525,Cn1c(=S)ccc2ccccc21,0,0.2804054,9542 -104547,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C,0,0.11953823,19862 -104550,CC(C)(C)c1ccccc1NC(=S)NC1CCCCC1,0,0.36571836,6488 -104552,COc1ccccc1CNC(=S)NC1CCCCC1,0,0.19661649,14183 -104560,Cc1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1,0,0.5414412,2824 -104607,CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24211358,11363 -104629,Cc1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,0,0.6268318,1824 -104662,Cn1c(N)c(C(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O,0,0.20386334,13654 -104668,C/C=C/c1ccc(OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.6809519,1239 -104678,Cc1n[nH]c(=S)n1Cc1ccccc1,0,0.17194386,15889 -104679,COc1ccc(CNC(=O)COC(=O)c2ccccn2)cc1,0,0.104896076,20921 -104719,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2ncccc12,0,0.6031816,2064 -104720,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.06488641,23022 -104727,O=C(OCc1ccccc1)c1cccnc1Cl,0,0.21602073,12884 -104728,Cc1ccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)o1,0,0.50007284,3431 -104739,Cc1ccc(-n2nc(C)cc2N)c(C)c1,0,0.17388858,15748 -104773,COc1ccc(/C=C/C(=O)NCc2nc3ccccc3[nH]2)cc1OC,0,0.49198517,3608 -104834,N#Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.06740482,22932 -104871,NC(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.1344335,18787 -104878,CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1OCC,0,0.19071944,14604 -104887,COc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1,0,0.07685068,22563 -104890,COc1cc(OC)c(C(=O)OCC(=O)NCCc2ccccc2)cc1OC,0,0.11231206,20406 -104896,CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1,0,0.14324552,18104 -104914,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.09581792,21541 -104915,CC(C)C(=O)Nc1nnc(NC(=S)Nc2ccccc2)s1,0,0.13065164,19057 -104927,CCCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O,0,0.16448084,16460 -104943,CCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1,0,0.07486251,22661 -104947,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O,0,0.2847447,9353 -104949,CC(C)CNC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.12999876,19104 -104981,N/C(CC(=O)NC1CCCCC1)=N\OCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.108941786,20646 -104985,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2,0,0.33055767,7598 -104997,COc1ccc(C2CCCN2)c(OC)c1,0,0.17860816,15426 -105039,CCOc1ccccc1NC(=O)C(OC(=O)C1CC1)c1ccccc1,0,0.15250248,17385 -105050,CC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O,0,0.40179998,5498 -105064,CC(C)CN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.30028176,8747 -105095,Cc1nc2ccc(NC(=O)c3cncc(Br)c3)cc2s1,0,0.27198356,9932 -105136,COc1ccc2c(c1)nc(NCCCO)n2Cc1ccccc1,0,0.51663136,3180 -105143,CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.25173053,10896 -105156,COc1ccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1,0,0.08540365,22173 -105176,CC(NC(=O)c1ccc(Cl)cc1Cl)C(c1ccccc1)N1CCOCC1,0,0.28314897,9430 -105185,NNC(=O)CN1CCCc2ccccc21,0,0.17728333,15504 -105221,COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1,0,0.48243496,3766 -105224,CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12,0,0.5996265,2117 -105227,COc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.15203616,17424 -105238,CCOC(=O)/C=C1/N(C)c2ccccc2C1(C)C,0,0.3040295,8603 -105262,O=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1ccco1,0,0.20277259,13730 -105269,CCOC(=O)C1CCN(C(=O)/C=C/c2cccs2)CC1,0,0.33119193,7580 -105284,COC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F,0,0.5088884,3297 -105300,Fc1ccc(C2CC(c3cccs3)=NN2c2ccccc2)cc1,1,0.9464563,19 -105302,CCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1,0,0.13536827,18699 -105308,COc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1,0,0.461827,4139 -105310,CN(C)C(CNC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.19506754,14309 -105331,CSC(=S)N/N=C(\C)c1ccccc1,0,0.24944904,11014 -105345,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)CS2,0,0.08769577,22052 -105354,COc1ccc(/C=N/NC(=S)SC)cc1OC,0,0.27279237,9901 -105383,CS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.12637956,19339 -105399,COc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.21825486,12745 -105411,COC(=O)CSC(=S)N1C(C)CCCC1C,0,0.20596924,13502 -105425,CCOC(=O)c1nn(-c2ccc(F)cc2)cc1O,0,0.24971077,10999 -105427,CN(C)/C=C/C(=O)C(Cl)(Cl)Cl,0,0.59202355,2219 -105436,CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccccc1,0,0.4213554,5033 -105438,Cc1cc(C)cc(NC2=NCCCS2)c1,0,0.2873397,9246 -105444,O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2,0,0.12852962,19195 -105455,CC(C)OC(=O)c1cc2c(=O)[nH]c(C(Cl)(Cl)Cl)nc2o1,0,0.44462678,4516 -105463,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.1288742,19178 -105512,Cc1nc2ccc(NC(=O)Cc3cccc(F)c3)cc2s1,0,0.17215644,15873 -105522,Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)s1,0,0.23213457,11929 -105536,COc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O,1,0.82053643,311 -105537,O=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OCCO2,0,0.15499586,17186 -105548,COc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccco3)sc2C)cc1,0,0.4330179,4757 -105558,COC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.5389432,2856 -105569,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(OC(F)F)cc1,0,0.17259672,15840 -105607,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.31054974,8346 -105612,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1C(C)COC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.053033967,23279 -105615,CC(C)C(C)NC(=O)COc1ncnc2sccc12,0,0.19608432,14226 -105617,CC1CN=C(Nc2cccc(S(=O)(=O)N(C)C)c2)S1,0,0.11202466,20427 -105631,O=C(O)c1ccccc1NCCO,0,0.1454651,17943 -105643,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.20562617,13530 -105649,CCOC(=O)C1CCN(c2cc(C)nc3ccc(OC)cc23)CC1,0,0.3576591,6714 -105663,CCOC(=O)C(=O)c1csc(NC(=O)CCSc2ccc(C)cc2)n1,1,0.2849326,9348 -105672,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O,0,0.12737578,19272 -105676,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCn1nnc2ccccc2c1=O,0,0.1037773,20994 -105686,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2N)cc1,0,0.16504772,16408 -105689,COC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.05324552,23276 -105691,C=CCNC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13592379,18652 -105696,Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3ccncc3)c2c1,0,0.8221029,307 -105704,CN(Cc1cccs1)C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,1,0.15707387,17021 -105705,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C#N)cc2)c1,0,0.083774395,22264 -105710,Cc1ccc(Cl)cc1NC(=O)c1ccccn1,0,0.46161854,4142 -105730,CN(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccccc1Br,0,0.14101139,18264 -105732,COc1ccc(CCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.09912741,21330 -105743,Cc1csc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.3019954,8686 -105766,COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1OC,0,0.23627935,11682 -105810,O=C(CCl)NCC1CCCO1,0,0.3355702,7433 -105814,CCCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O,0,0.19098854,14584 -105823,COc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)c(OC)c1,0,0.5970493,2153 -105838,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.071300074,22809 -105847,CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2,0,0.19960111,13966 -105888,COCc1c(C(=O)OCc2c(C)noc2C)oc2ccccc12,0,0.46826,4013 -105890,CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CCNC(C)=O)cc1,0,0.21657889,12853 -105930,NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.071100384,22822 -105936,COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1O,0,0.65413386,1509 -105941,C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O,1,0.5662599,2519 -105945,Cn1c(=NC(=O)C2CCCCC2)sc2cc([N+](=O)[O-])ccc21,0,0.31410298,8194 -105951,CC(NC(=O)/C(C#N)=C/c1cccs1)c1ccccc1,0,0.5425792,2812 -105956,C=CCNC(=O)COC(=O)/C=C/c1cccs1,0,0.16026141,16771 -105976,N#CCSc1nn(-c2ccc(F)cc2)c(=S)s1,0,0.2557101,10711 -105988,O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1,0,0.4065522,5385 -105994,CCOC(=O)C1C(c2ccc(Cl)cc2)NC(=S)NC1(O)C(F)(F)F,0,0.28751585,9239 -106018,CSc1ncccc1C(=O)OCC(=O)NC(C)(C)C,0,0.09134515,21829 -106025,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2ccccc2n1,0,0.39878657,5571 -106031,CCCc1nc2ccccc2n1C(=S)SC,0,0.22393575,12391 -106039,COc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1N,0,0.05365034,23271 -106040,CCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21,0,0.49690294,3508 -106047,Cc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1,0,0.08840447,22010 -106061,COc1ccc(OC)c(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.16529149,16390 -106067,O=C(Nc1nccs1)C1CC(=O)N(Cc2ccco2)C1,0,0.13501112,18736 -106072,Cc1ccc2nc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.40056944,5533 -106085,CNC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1,0,0.5981232,2142 -106097,O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.30370468,8617 -106101,COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1,0,0.20108272,13854 -106120,O=C(COC(=O)c1cccnc1Cl)NCc1ccco1,0,0.09241198,21759 -106148,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC)cc2)cc1,0,0.38235992,6008 -106159,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)cc1)c1ccccc1,0,0.23099516,12002 -106162,COc1cccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.3606382,6633 -106166,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCC(C)CC1,0,0.09612378,21521 -106167,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc21,0,0.31502995,8158 -106183,Cc1nnc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)s1,0,0.15987986,16800 -106234,CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(OC)cc2)c1C,0,0.4985102,3471 -106235,COc1ccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1OC,0,0.59473795,2193 -106299,CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1,0,0.22437166,12365 -106325,COc1ccc(NC(=O)Cc2ccccc2F)cn1,0,0.2008641,13873 -106327,CC(C)NC(=O)COc1ccccc1C#N,0,0.16625923,16312 -106345,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)no1,0,0.08061808,22392 -106384,COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.18219073,15179 -106415,CCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1,0,0.15486775,17195 -106434,COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.49912658,3455 -106456,CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1,0,0.28288728,9445 -106475,COc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.17404008,15739 -106487,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C(=O)C2C)cc1,0,0.20906854,13295 -106494,CC1CCCC(C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.18060714,15292 -106504,CCN(CC)c1ccc(C(=O)NN)cc1,0,0.21437506,12990 -106532,CC(=O)N1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.11686217,20072 -106541,COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2,0,0.30844086,8428 -106544,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)no1,0,0.0727679,22757 -106545,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1,0,0.16148417,16684 -106561,O=C(Nc1ccccc1C(F)(F)F)c1ccccn1,0,0.32434213,7829 -106563,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C,0,0.23832335,11561 -106580,COCC(C)Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.22533226,12322 -106582,COc1ccc(CNC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.14265294,18141 -106588,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(N)s2)cc1OC,0,0.42820805,4878 -106592,CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.42635942,4913 -106601,Cc1ccc(Cl)c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1Cl,0,0.41559023,5175 -106602,CC1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.3194526,8003 -106605,N#C/C(=C/c1cn[nH]c1-c1ccc(Br)cc1)C(=O)O,0,0.67302793,1318 -106606,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.17643094,15565 -106610,COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1,0,0.10319193,21036 -106619,CCOc1cc2c(cc1/C=C/C(=O)O)OC(C)C2,0,0.21955831,12653 -106625,CN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.055670995,23240 -106629,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12441685,19493 -106638,O=C(Cc1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23635048,11673 -106673,COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.17216872,15869 -106690,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCNC(=O)C1,0,0.6581448,1471 -106699,COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(OC(F)F)cc1)CC2,0,0.43682918,4675 -106758,COc1ccc(-c2nnc(SCC(C)C)o2)cc1,0,0.21487164,12954 -106777,Cc1ccc2nc(COc3ccc(Cl)cc3)cc(=O)n2c1,0,0.5019555,3397 -106778,CN(C)/C=C/C(=O)C(F)(F)F,0,0.56834024,2498 -106779,CCOC(=O)C1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1,0,0.16244973,16613 -106780,COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.20272124,13737 -106806,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1,0,0.5442192,2796 -106830,CC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O,0,0.11726937,20026 -106853,O=C(NC1=NCCS1)c1ccccc1OCc1ccccc1Cl,0,0.37190384,6298 -106864,COc1ccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)cc1,0,0.7687477,589 -106884,CC1C[N+](=C2C=C(N3CCOCC3)CC(C)(C)C2)CC(C)O1,0,0.106989026,20773 -106887,CCc1ccc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.35670388,6748 -106889,Cc1ccc(CNC(=O)CSc2nc(C)cs2)cc1,0,0.18373299,15073 -106914,COc1cccc(-n2cn[nH]c2=S)c1,0,0.14576285,17922 -106918,CC(C)OP(=O)(OC(C)C)C(O)c1cccc([N+](=O)[O-])c1,0,0.25847945,10565 -106940,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.3846319,5949 -106943,O=C(O)/C=C/C(=O)NCc1cn(-c2ccccc2)nc1-c1cccc(Br)c1,0,0.1936459,14420 -106965,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1-c1ccc(Br)cc1,0,0.50583446,3338 -106989,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1)NC1CCS(=O)(=O)C1,1,0.06452012,23037 -106994,O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.1736975,15762 -107001,CC(C)NCc1nnc(-c2ccc(Cl)cc2)o1,0,0.24440502,11261 -107014,Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1,0,0.0390866,23424 -107020,COc1ccccc1NCCC(=O)O,0,0.15268496,17375 -107057,COCCC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1,0,0.280951,9521 -107063,COc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1OC,0,0.34500968,7114 -107073,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1c(F)cccc1F,0,0.12869519,19187 -107080,CNCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.20437098,13621 -107086,Cc1ccc2c(c1)sc(=NC(=O)C1CC1)n2C,0,0.2877569,9226 -107105,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccn1,0,0.15886843,16882 -107113,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2F)cc1,0,0.12135698,19719 -107126,Cc1ccc(-c2sc(-c3cccnc3)nc2CC(=O)O)cc1,0,0.5009168,3414 -107130,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCC1CCCO1,0,0.08565638,22158 -107148,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)ccc1C,0,0.1936722,14418 -107165,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1O,0,0.5193309,3147 -107181,CC1CCCC(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1C,0,0.16590153,16336 -107197,C=CCNC(=S)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.13472702,18757 -107221,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)NC(N)=O)c1C,0,0.14738761,17800 -107225,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(N)=O)CC2)cc1C,0,0.08048383,22397 -107249,CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,1,0.7373362,787 -107255,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.19823651,14064 -107266,COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccs1,0,0.27093938,9985 -107267,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.115014836,20224 -107283,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.19650067,14197 -107295,O=C(O)c1ccccc1/C=N/NC(=O)C1CCCCC1,0,0.13140893,19001 -107297,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2ccccc2)CC1,0,0.15019114,17562 -107345,CC(C)Cc1ccc(C(C)NC(=O)c2ccc(=O)[nH]c2)cc1,0,0.23119089,11985 -107347,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)c2ccccc2)CC1,0,0.13042632,19078 -107358,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccccc2OC)c1,0,0.32434633,7827 -107361,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(O)c1,0,0.19539969,14286 -107362,Cc1cccc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c1,0,0.24554236,11199 -107379,Cn1c(-c2cc(Cl)ccc2O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.7059551,1025 -107392,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.13976082,18363 -107399,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.3012123,8713 -107401,CCCn1c(SCC(=O)NCc2ccc(F)cc2)n[nH]c1=O,0,0.07702471,22551 -107402,COc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.13087817,19042 -107424,COCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C,0,0.32570177,7777 -107429,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.094002016,21660 -107432,CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCc2ccccc21,0,0.10949925,20605 -107439,O=C(CN1CCN(c2ccccc2O)CC1)NCCCc1ccccc1,0,0.22383338,12397 -107453,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.11628349,20124 -107462,C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.13468046,18765 -107469,CCOc1cc(/C=C(\C#N)c2ccccn2)ccc1O,0,0.70450705,1031 -107503,CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.107757084,20727 -107504,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.16237323,16620 -107520,CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OCC(=O)N1CCCCC1,0,0.25764242,10611 -107527,COC(=O)c1sc(S(=O)(=O)NCCC(=O)O)c(C(=O)OC)c1C,0,0.121226594,19730 -107534,CC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0949311,21598 -107543,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C,0,0.20072067,13882 -107551,COc1ccc(/C=C/C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.17216581,15870 -107557,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C,0,0.07063273,22833 -107558,Oc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.8689454,150 -107561,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O,0,0.2886452,9184 -107600,Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1,0,0.27739885,9697 -107609,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.074976794,22652 -107610,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.14244713,18153 -107624,COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.13550907,18685 -107627,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1,0,0.56459606,2543 -107647,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(C(N)CC(C)C)nn3)CC2)n1,0,0.3215707,7927 -107656,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccccc2)c1,0,0.22225901,12484 -107670,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.07640817,22582 -107681,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.35083887,6935 -107686,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O,0,0.10071735,21233 -107687,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1036949,20995 -107692,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.22749792,12175 -107728,O=C(O)c1cccc(Nc2ncnc3sccc23)c1,0,0.21276408,13091 -107751,COc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc32)cc1OC,0,0.06447611,23040 -107758,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.106544,20802 -107769,O=C(N/C=C/n1cnc2cc(C(F)(F)F)ccc21)c1ccccc1,0,0.6911405,1140 -107775,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc(C#N)c1,0,0.09812775,21402 -107783,Cc1ccc(SCCn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.20140351,13827 -107787,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.18804938,14790 -107836,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)C(C)CC)nn3)CC2)n1,0,0.55910355,2610 -107845,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC,0,0.41428784,5208 -107847,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1,0,0.3629861,6561 -107852,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1O,0,0.18201037,15193 -107858,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.18553732,14981 -107859,Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])n1,0,0.3025772,8657 -107878,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.38479316,5944 -107890,Cc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.38498998,5937 -107893,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.08491379,22200 -107896,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.5042236,3362 -107900,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,0,0.13049248,19074 -107909,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.13250509,18905 -107929,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1,0,0.44874302,4432 -107945,CN=c1scc(-c2cccs2)n1/N=C(\C)c1ccco1,0,0.4141494,5211 -107964,COc1ccc(OCCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.05496125,23249 -107974,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.06876634,22890 -107986,Cc1ccc(NC(=O)CSc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.0904618,21890 -108013,Nc1nc(SCC(=O)c2ccc(Br)s2)n[nH]1,0,0.18094248,15265 -108027,COc1ccc(NC(=O)CCCC(=O)O)cc1Cl,0,0.14581144,17916 -108029,COc1ccccc1NC(=O)/C=C/C(=O)O,0,0.16843863,16155 -108037,CN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)Nc1ccccc1Cl,0,0.091885895,21797 -108040,CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07028747,22843 -108094,CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1,0,0.14040928,18310 -108108,CCN(CC)CCNC(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.099826515,21282 -108220,O=C(COC(=O)COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.04668305,23369 -108224,COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O,0,0.61905116,1893 -108230,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,1,0.32887754,7654 -108237,CC(NC(=O)COC(=O)c1ccc(Cl)cc1O)c1ccc(F)cc1,0,0.25467476,10763 -108238,Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C,0,0.09360908,21683 -108243,O=C(O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12,0,0.16379283,16518 -108249,CCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.15669002,17048 -108255,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cccs1,0,0.20982887,13257 -108258,O=C(O)COc1ccc(Nc2ccccc2)cc1,0,0.2565599,10673 -108298,Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.6991611,1075 -108316,CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1,0,0.24733722,11115 -108325,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.17445748,15703 -108327,CCOc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.27349788,9864 -108332,O=C(CNCCc1ccc(Cl)cc1Cl)NCc1ccco1,0,0.28253978,9458 -108335,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccccn3)c2)cc1,0,0.3326484,7533 -108352,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1,0,0.3035777,8623 -108359,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1,0,0.07139188,22805 -108371,O=C(O)c1cc(N/N=C/C=C/c2ccccc2)ccc1Cl,1,0.6185335,1899 -108405,O=C(Nc1ccccc1)/C(=C1\CCCN1)[N+](=O)[O-],0,0.14397919,18046 -108413,Cc1ccc2nc(N/C(=N/S(=O)(=O)c3cccs3)c3ccccc3Cl)sc2c1,0,0.7717447,572 -108429,CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1,0,0.29762673,8835 -108451,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2)c1,0,0.15253934,17383 -108466,O=C(CSc1ccccc1F)NC1CCS(=O)(=O)C1,0,0.09428228,21642 -108485,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1,0,0.60874224,2006 -108500,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1F,0,0.091857485,21799 -108522,N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1,0,0.5997456,2113 -108526,COc1ccc(N2C(=O)C(F)(F)C2c2cccc(F)c2)cc1,0,0.4640183,4096 -108537,CCOc1ccccc1-n1nnnc1SCC(=O)OC,0,0.17502296,15665 -108538,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1,0,0.60959953,1997 -108542,Oc1ccc(/C=N/Nc2ccccc2)cc1,0,0.48703787,3698 -108545,NC(=O)C1CCCN1,0,0.14096986,18269 -108551,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.39254302,5751 -108561,CN(C)S(=O)(=O)c1cccc(C(=O)c2nccn2C)c1,0,0.09243394,21756 -108562,Cc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1,0,0.099191345,21324 -108563,COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.22129373,12552 -108564,CCOC(=O)C1=C(CBr)NC(=O)NC1C,0,0.17221744,15862 -108586,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnnn1C,0,0.08260806,22300 -108602,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.1751819,15646 -108610,COc1cccc(OCC(=O)O)c1,0,0.13815582,18477 -108629,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCOCC2)ccc1Cl,0,0.10877979,20661 -108653,N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1,0,0.044239238,23385 -108663,CCOc1ccccc1N1CC(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1=O,0,0.117776826,19988 -108675,CC(C)NC(=O)NC(=O)CSc1ncccn1,0,0.115289606,20205 -108680,O=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1,0,0.2186663,12720 -108720,Cc1ccc(S(=O)(=O)/N=C(\N)c2ccc(F)cc2)cc1,0,0.34920803,6997 -108729,CC(OC(=O)c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.107652694,20734 -108763,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1,0,0.65646785,1495 -108769,CCN(CC)S(=O)(=O)c1cccc(NC2=NCC(C)S2)c1,0,0.17321636,15790 -108784,Cc1nc(C/C(=N\N)c2ccc(O)cc2O)cs1,0,0.24583776,11187 -108806,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C,0,0.10872241,20666 -108819,CN(N)C(=S)Nc1ccc(Cl)cc1,0,0.27937743,9600 -108827,Cc1ccc(C2=NNC(=Nc3ccc(F)cc3)SC2)cc1,0,0.7206458,918 -108831,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.089772254,21936 -108836,O=C(O)CN1CCCCCC1=O,0,0.092777885,21733 -108841,O=C(COC(=O)Cc1ccccc1)Nc1cccnc1Cl,0,0.109631024,20595 -108868,COc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.74893445,710 -108875,O=C(NCc1ccc(Cl)cc1Cl)C1CC(=O)N(Cc2ccccc2)C1,0,0.19550715,14273 -108887,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.11359599,20314 -108892,CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Cl)cn1,0,0.26180083,10407 -108906,CCOC(=O)NC(=O)CSc1ccc(C)cc1C,0,0.22207548,12497 -108915,CC(NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1,0,0.21078989,13197 -108921,Cc1cc(C)n2cc(CSc3ccc(Br)cc3)nc2n1,0,0.32189593,7911 -108928,Cc1ccc2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)[nH]c2c1,0,0.2466107,11141 -108965,CCOc1ccccc1NC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.11421105,20276 -108972,COc1ccc(N2C(=O)C(F)(F)C2c2ccc(C)cc2)cc1OC,0,0.45968467,4189 -108983,O=C1CCc2ccccc2N1,0,0.18353093,15092 -109004,Cc1c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.0731027,22733 -109007,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.16871326,16138 -109008,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2O)cc1,0,0.288268,9202 -109010,NS(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1,0,0.15187411,17437 -109024,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1,0,0.1415164,18228 -109046,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.37247482,6282 -109080,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(C)C)ccc1F,0,0.17431834,15718 -109123,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.1386206,18448 -109146,CCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.116886556,20068 -109181,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)s1,0,0.3539065,6843 -109183,CCN(Cc1ccccc1)C(=O)CSc1nncn1C,0,0.105862476,20856 -109192,CN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.11426958,20271 -109193,COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.11959488,19855 -109218,COCCCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1,0,0.12338473,19576 -109225,C[C@@H](C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2CCCCC2C1=O,0,0.061592117,23116 -109235,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.11194518,20432 -109242,COc1ccc(NC(=O)c2ccc3nc[nH]c3c2)c(OC)c1,0,0.34173268,7230 -109250,CCc1sc(C(=O)NCc2ccccc2)cc1C,0,0.28506216,9343 -109252,CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.11496544,20226 -109268,CCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1,0,0.122824,19610 -109297,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(OC)ccc23)C1,0,0.09569229,21546 -109307,CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)nnc1-c1ccncc1,0,0.0858977,22146 -109323,CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1,0,0.4454317,4499 -109339,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.24845745,11064 -109346,CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17483851,15674 -109357,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1,0,0.14401804,18043 -109396,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC,0,0.14225227,18168 -109402,CCOc1ccc(N2CC(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.1489376,17681 -109418,Cc1ccc(S(=O)(=O)NN2Cc3ccccc3C2=N)cc1,0,0.39967096,5553 -109422,COc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1,0,0.2393775,11514 -109437,COc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.22059877,12593 -109448,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1,0,0.5459229,2769 -109461,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1,0,0.5627318,2569 -109467,COc1ccc(OC)c(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1,0,0.19476622,14333 -109472,CC(C)c1cc(NC(=O)c2ccccc2)cc(C(C)C)c1O,0,0.38659078,5907 -109480,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.16669452,16277 -109482,O=C(COC(=O)c1ccc(O)cc1)NCc1ccc2c(c1)OCO2,0,0.15060176,17536 -109487,O=C(CSc1ncccc1C(=O)O)c1ccccc1F,0,0.1228093,19611 -109502,CC(C)CSc1n[nH]c(=S)s1,0,0.2200461,12627 -109540,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.11479068,20240 -109541,CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.20559685,13531 -109549,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.033486445,23440 -109563,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1,0,0.06806735,22906 -109572,O=C(N/N=C/c1cccc(O)c1)NC1CCCCC1,0,0.26514602,10257 -109586,O=S(=O)(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1,0,0.50920707,3292 -109587,COc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,1,0.73702276,790 -109602,CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.104154825,20968 -109606,CCCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.16699706,16253 -109620,CC(=O)N(c1nc(CCl)cs1)c1ccc(C)cc1C,0,0.6243157,1849 -109647,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1,0,0.113950424,20294 -109657,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1C,0,0.5798892,2366 -109662,Cc1cc(=O)[nH]c(-n2ncc(C#N)c2N)n1,0,0.26077342,10458 -109664,O=C(O)/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1,0,0.7585709,662 -109666,Cc1cc(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C)n1C,0,0.14424342,18023 -109688,COCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12508622,19441 -109705,CSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.21744303,12798 -109715,COc1ccc(C)cc1NC(=O)CNC(C)C(=O)Nc1cc(Cl)ccc1Cl,0,0.37270305,6274 -109735,O=C1CCCC(O)=C1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16584983,16344 -109738,O=S(=O)(Nc1nc2ccccc2nc1OCC(F)(F)F)c1cccs1,0,0.52897614,3012 -109739,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.14155738,18223 -109744,CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(O)n(CC)c(=S)n(CC)c2=O)c1,0,0.2276225,12168 -109761,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1,0,0.25358474,10814 -109765,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2COc3ccccc3O2)ccc1Cl,0,0.16150047,16683 -109792,COc1cc(CC(=O)Nc2cccc(SC)c2)cc(OC)c1OC,0,0.37675333,6158 -109799,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2Br)n1,0,0.33792397,7341 -109815,CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1F,0,0.32060623,7961 -109829,COc1ccc(CNC(=O)CSc2nnc(C)c(=O)[nH]2)cc1,0,0.08860115,21998 -109836,O=C(Nc1nccs1)c1cc(-c2ccncc2)nc2ccccc12,0,0.63638395,1719 -109852,CCC1CCCCN1CC(C)(C)NS(=O)(=O)c1ccccc1,0,0.24885218,11044 -109853,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCCl)c1,0,0.6205265,1883 -109859,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCCC1,0,0.5203776,3133 -109866,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.073598094,22711 -109868,CCOc1ccc(S(=O)(=O)N/N=C(\C)Cc2ccc(OC)cc2)cc1,0,0.27148035,9960 -109891,O=C(NCc1ccco1)c1ccc(C(F)(F)F)cc1,0,0.21180256,13146 -109897,O=C(Nc1nc2c(F)cc(F)cc2s1)C1COc2ccccc2O1,0,0.8058647,393 -109939,CC(NC(=O)Cc1ccccc1F)c1ccc(F)cc1,0,0.23578379,11708 -109941,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1,0,0.631183,1782 -109962,COc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1,0,0.29158723,9060 -109975,COc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)NC2=O)cc1,0,0.64248246,1643 -109996,N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccncc1,0,0.26047707,10474 -110014,O=C(CNC(=O)c1ccccc1F)OCc1nc2ccccc2s1,0,0.21141312,13161 -110022,O=C(CSc1ncccn1)NCc1cccs1,0,0.13360256,18835 -110029,COC(=O)C[n+]1cccc2ccccc21,0,0.23012708,12041 -110040,CN(Cc1cccs1)C(=O)CSc1nc2ccccc2[nH]1,0,0.15545216,17155 -110046,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.23114452,11992 -110059,COc1ccc(C2=NNC(=Nc3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1,0,0.63625884,1723 -110073,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2)cc1OC,0,0.054454017,23260 -110095,COc1ccc(CN(C(=O)COc2ccccc2)c2ccccc2C(=O)O)cc1,0,0.23362395,11825 -110101,O=C(O)c1ccccc1N(Cc1ccccc1)C(=O)COc1ccccc1,0,0.19080405,14596 -110117,O=C(N/N=C/c1ccncc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.2779646,9666 -110122,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1,0,0.43928194,4625 -110124,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccco1,0,0.2263708,12255 -110142,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.7995823,432 -110145,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccccc1Br,0,0.6944965,1109 -110148,COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-],1,0.654406,1508 -110149,CCOc1ccccc1NC(=O)C(NCCN(C)C)c1ccccc1,0,0.2582378,10577 -110153,COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.19903703,14008 -110192,CC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1,0,0.35911515,6674 -110202,CCOc1ccccc1N1CCN(CC(=O)NC(=O)NCc2ccco2)CC1,0,0.20618312,13485 -110207,COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1,0,0.3314225,7576 -110214,CC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.119199604,19886 -110225,CN(C)S(=O)(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.18518057,15003 -110239,CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1,0,0.7420145,764 -110243,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(c2ccccn2)C2CCCCC2)cc1,0,0.4501922,4404 -110246,Cc1cccc(NC(=O)c2cc3ccccc3nc2C)c1,0,0.6114197,1979 -110251,CC(NC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1,0,0.19840533,14049 -110254,CCN(CC)CCCC(C)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.2125159,13106 -110278,CSCCC(NC(=O)c1cccc(C)c1)C(=O)O,0,0.09382693,21668 -110283,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1,0,0.11466577,20250 -110286,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O,0,0.104461536,20952 -110288,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cnccn2)CC1,0,0.2429836,11322 -110304,CCSc1nnc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)s1,0,0.17355812,15771 -110320,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CC1CCCO1,0,0.25159603,10905 -110330,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.14682499,17848 -110337,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3C)CC2)cc1,0,0.1148158,20238 -110358,C=CCN1C(=O)C(Cc2ccc(SC(F)F)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.5069301,3326 -110377,O=C(O)c1ccccc1CSC1=NCCS1,0,0.13570511,18670 -110386,NS(=O)(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.12532862,19429 -110401,Cc1ccc(NC(=O)CCNCc2ccco2)cc1S(=O)(=O)N(C)C,0,0.10486013,20922 -110404,Cc1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.5002032,3422 -110407,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1,0,0.35723567,6725 -110415,O=C(CN(CCO)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1467697,17855 -110440,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.11255139,20390 -110447,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)NCCCl)c2)cc1,0,0.25735784,10629 -110475,CN1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.28440192,9374 -110481,CCC(C)/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.19708598,14141 -110484,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OCC)c1OCC,0,0.3550222,6788 -110493,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)[nH]c(=O)c2cc1OC,0,0.31641325,8098 -110495,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1,0,0.2767619,9728 -110505,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(OC(F)F)cc1,0,0.18728821,14854 -110513,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc(OC)c1,0,0.38780636,5876 -110571,CCC(CC)NC(=O)CO/N=C/c1ccc(Cl)cc1Cl,0,0.24539827,11204 -110574,COc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.13780801,18508 -110576,COCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1,0,0.70168555,1058 -110590,CN(C)C(CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1,0,0.35713124,6727 -110605,CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12,0,0.6891948,1159 -110629,Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C,0,0.67042667,1350 -110631,COc1ccc(/C=N/OCC(=O)Nc2ccc3c(c2)OCO3)c(OC)c1,0,0.49115252,3620 -110634,CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.5760623,2410 -110646,CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.06582093,22987 -110648,COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O,0,0.3896657,5823 -110650,CCOC(=O)CSC1=NN2CCS(=O)(=O)N=C2S1,0,0.15282598,17360 -110665,Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F,0,0.6113344,1981 -110670,CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.04868844,23343 -110671,COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.3902045,5804 -110683,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.066526495,22960 -110725,CSCCC(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.08896861,21979 -110728,CCCC(C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.27122995,9972 -110780,Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.061434444,23120 -110786,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.11003295,20562 -110798,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccccc1,0,0.13814431,18480 -110808,COC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C,0,0.115731604,20166 -110846,CN(CC(=O)Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.1274012,19270 -110881,CCOc1ccccc1/C=N/OCC(=O)NCc1ccc(F)cc1,0,0.45799404,4227 -110929,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1,0,0.10987621,20573 -110931,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl,0,0.15556633,17147 -110960,CC1CN(C(=O)C(C)N2CCN(c3cccc(Cl)c3)CC2)CC(C)O1,0,0.13923605,18401 -110968,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(Cl)cc1Cl,0,0.29171193,9054 -110996,O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,0,0.3316109,7571 -111001,O=C(Nc1ccccc1N1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.43370646,4738 -111034,Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,0,0.46888176,4004 -111045,Cc1cccc(C(=O)NC(C(=O)Nc2ccccc2N2CCOCC2)C(C)C)c1,0,0.10646305,20808 -111067,CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.091938786,21792 -111095,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.17631334,15571 -111105,CC(O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.22267817,12467 -111107,O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.16158769,16681 -111117,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.20702778,13426 -111118,COc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1F,0,0.51963806,3142 -111120,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.12433188,19500 -111127,CN(C)C(CNC(=O)c1cccc(C#N)c1)c1ccco1,0,0.11160582,20452 -111174,COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O,0,0.68652904,1190 -111178,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1,0,0.15715975,17016 -111185,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.27679133,9724 -111218,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2n1CC(C)C,0,0.28326407,9424 -111231,NS(=O)(=O)c1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1,0,0.33818892,7335 -111276,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2)c(=O)n(C)c1=O,0,0.272055,9930 -111284,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1,0,0.27688196,9717 -111286,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1,0,0.058089834,23197 -111288,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.29076755,9093 -111298,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.13628477,18629 -111304,Cc1ccc(Nc2nnc(SCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,0,0.46077693,4162 -111305,CCOCCCNC(=O)/C(C#N)=C/c1cc(C)c(O)c(C)c1,1,0.7400925,774 -111318,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2N)c1,0,0.05464365,23252 -111322,O=C(O)CC/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1,0,0.6668354,1383 -111340,COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1,0,0.06026091,23153 -111351,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1,0,0.27978253,9581 -111395,C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O,0,0.18488279,15019 -111403,Cc1ccc(OCCSc2nnc(C)c(=O)n2N)cc1,0,0.14623542,17892 -111409,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1C(C)CCCC1C,0,0.29480758,8939 -111412,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.12760256,19255 -111423,Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.14253302,18149 -111435,CSc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.5633213,2561 -111473,COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1OC,0,0.2654357,10241 -111477,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.17359169,15766 -111478,COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.2803931,9544 -111483,CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.16745353,16228 -111496,CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1,0,0.11089012,20509 -111520,CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)noc1C,0,0.36892462,6391 -111524,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32480937,7811 -111530,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2)cc1,0,0.17359169,15767 -111533,Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12,1,0.91062635,59 -111534,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2c2ccc(N(C)C)cc2)cc1,0,0.07466172,22671 -111540,CCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1,0,0.5001203,3428 -111551,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1OC,0,0.11149259,20462 -111555,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12,0,0.5743082,2436 -111558,CCOc1ccccc1C(=O)NCCCN1CCN(CCCNC(=O)c2ccccc2OCC)CC1,0,0.24596217,11181 -111580,COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.3258214,7772 -111596,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)N1CCC2(CC1)OCCO2,0,0.17340855,15781 -111614,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1,0,0.15453558,17221 -111627,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCC2(CC1)OCCO2,0,0.12575217,19386 -111628,CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C,0,0.12969218,19124 -111649,Cc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.11161671,20451 -111657,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1,0,0.34343964,7179 -111694,CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)CC1,0,0.09060048,21882 -111705,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(OCC)cc2)C3C1=O,0,0.17220514,15864 -111706,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.18690683,14887 -111707,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccc(F)cc4)CC3)nc21,0,0.34029645,7275 -111711,CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NCCCOC)CC3)c(=O)c2cc1OCC,0,0.16638727,16301 -111738,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCN1CCOCC1,0,0.14845857,17717 -111758,CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC,0,0.19739242,14120 -111773,COc1cc(OC)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl,0,0.16652061,16293 -111786,CCOC(=O)c1sc(=NC(=O)c2ccc(OC)c(OC)c2)n(C)c1C,0,0.3553392,6781 -111814,CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.29758292,8839 -111825,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O,0,0.14921184,17653 -111830,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1,0,0.113909215,20296 -111849,Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.28499484,9344 -111855,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1,0,0.4703994,3975 -111894,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2030452,13710 -111905,Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1,0,0.35511583,6786 -111906,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.2862179,9296 -111936,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.11406094,20289 -111948,CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21,0,0.34113187,7246 -111954,COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC,0,0.21875183,12715 -111975,COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1,0,0.13639858,18615 -111986,CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccc(OC)cc2)cc1,0,0.45142603,4386 -111998,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(OC)c(OC)c3)ccc21,0,0.11702182,20049 -112008,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1,0,0.5167461,3178 -112057,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1,0,0.09476256,21611 -112088,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.09739767,21436 -112110,N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1cccc(OC(=O)N2CCOCC2)c1,0,0.37669712,6159 -112124,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.10578162,20860 -112133,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)CC1,0,0.17491283,15673 -112154,O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.17450853,15695 -112167,COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C(N)=O)CC3)C2c2ccc(F)cc2)cc1,0,0.07853817,22474 -112194,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C)cc(C)c3)c2)CC1,0,0.16373764,16524 -112201,COc1cc(/C=C/C(=O)O)cc2c1OCCO2,0,0.12923998,19149 -112208,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)cc1,0,0.1471496,17824 -112219,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccn2C)c1,0,0.07220119,22784 -112224,CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1,0,0.2652248,10251 -112226,O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1,0,0.26602054,10212 -112229,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.12111647,19739 -112235,Cc1cnc(NC(=O)CC2CCCC2)s1,0,0.26760545,10134 -112260,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1OC,0,0.08976088,21939 -112270,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1,0,0.25369015,10808 -112273,O=C(NC1CCCCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br,0,0.6186046,1897 -112279,COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1,0,0.118571915,19934 -112294,NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.19001384,14656 -112320,COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1,0,0.23918587,11528 -112336,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.046675794,23370 -112344,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(OC)c1,0,0.13110422,19024 -112363,CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2)CC1,0,0.5888297,2258 -112373,CCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(OC)cc3)no2)cc1OCC,0,0.18523785,14999 -112377,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O,0,0.36280462,6566 -112389,Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)cc1,0,0.1751488,15650 -112403,CSCCC1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,0,0.10367839,20997 -112413,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(N)(=O)=O,0,0.22125122,12556 -112433,COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.07585064,22609 -112439,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12,0,0.080375075,22403 -112475,COC(=O)CCC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.13326733,18859 -112499,Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.32539853,7787 -112503,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,0,0.17310211,15799 -112514,CNC(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.28648636,9286 -112576,CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.103686124,20996 -112579,COc1ccc(N2C(=O)CC(C#N)=C2N)cc1,0,0.2732025,9884 -112594,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc12,0,0.58774436,2282 -112608,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.097354434,21439 -112616,O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.89962226,70 -112618,CC(C)CCNC(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.29206648,9036 -112621,CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)cc2)c1C,0,0.58829606,2267 -112644,O=[N+]([O-])c1ccc(COc2ncnc3ccccc23)cc1,0,0.5162975,3186 -112652,C=CCNC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.041348394,23405 -112666,COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(N)=O)nc2c1,1,0.47762293,3853 -112675,COc1ccc(C(=O)NCc2ccccn2)cc1[N+](=O)[O-],0,0.124918096,19455 -112685,N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccccc1,0,0.1537772,17287 -112693,CCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1,0,0.31783947,8053 -112728,O=C1NC(CCc2ccccc2)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.24159752,11400 -112732,Cc1cc(C)n2nc(SCC(=O)N(C)Cc3ccccc3)nc2n1,0,0.040652797,23412 -112736,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.09695293,21470 -112750,CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20218377,13769 -112756,CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.09208944,21779 -112780,COCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.27126536,9970 -112799,CC(C)CN(C(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1,0,0.04987641,23330 -112802,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C2=O,0,0.06030742,23150 -112838,COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3cccnc3)c2)CC1,0,0.098208,21396 -112850,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.08359673,22269 -112866,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C)cc23)C1,0,0.17938185,15381 -112874,CN(C)C(CNC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1,0,0.15801127,16950 -112938,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14201641,18189 -112993,CSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,0,0.107072264,20766 -113022,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1OCc1ccccc1,0,0.18521798,15000 -113051,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.37269303,6275 -113072,C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1,0,0.24377687,11295 -113108,Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.4651632,4073 -113113,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2ccccc2c1Cl,0,0.19775787,14095 -113117,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl,0,0.17134356,15927 -113137,CN1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC1,1,0.20393047,13651 -113193,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.08669789,22110 -113202,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.22452717,12354 -113210,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCC1CCCO1,0,0.0727795,22755 -113238,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.16167647,16675 -113257,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2F)s1,0,0.058604077,23181 -113263,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3F)nnc12,0,0.3075158,8461 -113272,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1,0,0.19096167,14585 -113309,CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1,0,0.09455316,21622 -113337,Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.059690483,23164 -113338,Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14401571,18044 -113379,Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12,0,0.9217176,46 -113404,COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccco2)c1C,0,0.58268815,2337 -113413,N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)C(N)=O,1,0.2407055,11450 -113464,COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccccc1,0,0.16778569,16200 -113528,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(N)s2)c1C,0,0.37912014,6092 -113533,CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)C1CCS(=O)(=O)C1,0,0.12039201,19791 -113542,CCC(c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C,0,0.20964727,13266 -113568,CCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.21667159,12845 -113570,Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1,0,0.62136847,1876 -113592,O=C(NCCc1ccccc1)c1cc(=O)[nH]c2ccccc12,0,0.3317878,7563 -113608,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3)CC2)cc1,0,0.11298592,20359 -113632,CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.5392258,2854 -113637,COc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.48142415,3788 -113646,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1,0,0.22082548,12581 -113652,Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.40361127,5463 -113671,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C(=O)OCC)CC1,1,0.18742648,14844 -113699,C=CCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.26882496,10085 -113703,COc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1OC,0,0.15172085,17450 -113745,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CCC2,0,0.8677047,152 -113765,COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4,0,0.28858846,9187 -113774,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC,0,0.48099265,3795 -113778,Nc1nc2c(F)c(F)c(F)cc2s1,0,0.48299313,3754 -113781,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11107664,20493 -113819,CCOc1ccccc1-n1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.11768878,19999 -113846,CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.43075478,4819 -113852,Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21,0,0.18161337,15213 -113859,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C,0,0.37898806,6097 -113882,Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1,0,0.28095123,9520 -113906,O=C(Cn1c(CO)nc2ccccc21)Nc1ccccc1Cl,0,0.41755274,5137 -113917,COC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1,0,0.28152698,9491 -113925,Cc1nc(-c2cccc(Br)c2)ccc1C(=O)O,0,0.17962348,15358 -113950,C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.15376191,17289 -113974,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1,0,0.2148396,12958 -113981,NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,0,0.26834837,10102 -114014,CCO/C=C1/C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21,0,0.689473,1157 -114018,Cc1cc(C)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1,0,0.278736,9631 -114019,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1,0,0.12246352,19632 -114024,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1,0,0.114156544,20278 -114038,COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O,0,0.5046909,3355 -114136,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C\C,0,0.66478544,1399 -114157,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.7666009,607 -114164,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.64696944,1598 -114170,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)[C@H](CCCO)[C@@H](OCC)O1,0,0.18129425,15235 -114189,C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.27675134,9729 -114200,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.8062538,389 -114208,NC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.20340562,13678 -114214,C#CCNC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.15964168,16826 -114222,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.28830823,9200 -114223,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.52703327,3037 -114255,O=C(NC1CC1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.19549955,14276 -114269,O=C(NC1CC1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.229225,12082 -114272,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.31112492,8322 -114273,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.33734524,7363 -114295,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.14376707,18060 -114297,C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.20451882,13609 -114298,CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCCCCO)C1,0,0.30407348,8601 -114299,O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.42930546,4848 -114358,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.18978167,14675 -114367,COCCN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C,0,0.32020253,7974 -114368,COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]23)cc1,0,0.23838498,11557 -114396,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)c1,0,0.16172205,16668 -114401,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.10398759,20982 -114413,CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.2400768,11479 -114416,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2[nH]1,0,0.49659494,3515 -114417,NC(=O)NC(=O)COC(=O)c1sc2ccccc2c1Cl,0,0.19258647,14485 -114423,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,0,0.33966684,7291 -114429,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccccc2)n1C,0,0.17161569,15910 -114463,CC(C)CNC(=O)NC(=O)COC(=O)COc1ccc(Cl)cc1Cl,0,0.116792925,20080 -114487,COc1ccc2c(CCNC(N)=S)c[nH]c2c1,0,0.16041751,16755 -114519,N#Cc1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.15004379,17579 -114529,Cc1cccc(N=Nc2cnc(N)s2)c1,0,0.34249568,7212 -114540,Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1,0,0.71074116,983 -114541,NC(=O)c1cnn(-c2cccc(Cl)c2)c1N,0,0.21967587,12649 -114551,N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1,0,0.7094198,993 -114559,N#C/C(=C\c1cccs1)C(=O)Nc1ccccn1,0,0.48878634,3666 -114565,C=CCNC(=S)Nc1ccc2cn[nH]c2c1,0,0.2121764,13126 -114582,Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)nc12,0,0.4159389,5169 -114605,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3OC)ccc21,0,0.22283094,12457 -114608,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccccc1F,0,0.20432602,13624 -114634,Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccc(F)cc1,0,0.18037668,15303 -114675,CSc1nc(C)c(C(=O)C[n+]2ccccc2C)cc1C#N,0,0.36879998,6398 -114683,COc1cc(/C=C/C(=O)NCc2nc3ccccc3[nH]2)cc(OC)c1OC,0,0.55603373,2644 -114685,CC1CCc2sc(C(=O)OCC(=O)NC(N)=O)cc2C1,0,0.16688038,16263 -114695,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.13775156,18513 -114705,C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1,0,0.49706346,3500 -114712,O=C(CCCn1c(=O)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,0,0.20556392,13533 -114758,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])o1,1,0.95714366,9 -114768,COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC,0,0.14915001,17660 -114771,COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O,0,0.42329347,4980 -114797,NC(=O)NC(CC(=O)NCCCc1ccccc1)c1ccc(Cl)cc1,0,0.104445346,20954 -114813,Cc1cc(C)c(C(=O)CSc2nnc(N)s2)cc1C,0,0.31755823,8061 -114818,CN(C)c1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1,0,0.2107272,13201 -114832,CCN(CC)C(=O)COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.48776466,3677 -114834,CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C,0,0.41704595,5147 -114846,COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1,0,0.8481418,216 -114851,O=C(CCc1ccccc1)c1c(O)cc(O)cc1O,0,0.33704162,7374 -114853,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0,0.6753672,1291 -114876,COc1cc(NC(=O)COC(=O)c2cnccn2)c(C)cc1[N+](=O)[O-],0,0.16891097,16125 -114912,COc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1OC,0,0.28406584,9390 -114930,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccccc1,0,0.2078348,13375 -114948,Cc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccc(Br)cc12,0,0.21617514,12876 -114962,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1,0,0.19011517,14648 -114968,Cc1cc(O)c2/c(=N\N)c(-c3csc(C)n3)coc2c1,0,0.600944,2095 -114997,CCC(=O)Nc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1,1,0.95375293,10 -115017,O=C(O)c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.58605003,2303 -115020,O=C(Nc1ccc(Cl)cc1)/C(=C1\CCCN1)[N+](=O)[O-],0,0.19379994,14407 -115042,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1,0,0.5035748,3371 -115061,COc1cc(C(=O)O)cc(NC(=O)c2ccco2)c1OC,0,0.109860264,20574 -115101,Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1,0,0.18565598,14970 -115115,C=CCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.13793415,18497 -115116,CCOC(=O)c1nc2ccccc2c(=O)[nH]1,0,0.19245149,14495 -115121,CC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1,0,0.14164104,18219 -115124,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1,0,0.5359371,2905 -115136,CCCC(C)NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1,0,0.09325374,21704 -115149,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.07968732,22430 -115161,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O,1,0.9023993,67 -115179,CN(C)CCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.5792492,2371 -115191,Cc1nn(-c2ccc(C(=O)O)cc2)c2c1C(=O)CC(C)(C)C2,0,0.09201495,21787 -115201,Cc1occc1C(=O)O/N=C(\N)c1ccccc1,0,0.2263267,12260 -115220,O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1,0,0.3260236,7759 -115237,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O,0,0.6327449,1771 -115242,N#CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21,0,0.26753408,10138 -115246,O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1,0,0.2710299,9980 -115249,COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2cc(C)cc(C)c2)ccc1O,0,0.4614662,4147 -115286,CCOc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccc(OC)c(OC)c4)C3C2=O)cc1,0,0.53774494,2877 -115321,Cc1ccc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)nc1,0,0.44267687,4558 -115328,O=C(COc1ccc([N+](=O)[O-])cc1)NCCc1nc2ccccc2[nH]1,0,0.2351782,11746 -115329,CC(O)CCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.06639527,22967 -115354,CCc1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.14481854,17979 -115362,Cc1c(-c2nc(-c3ccncc3)no2)cccc1[N+](=O)[O-],0,0.25808582,10584 -115384,O=C(N/N=C/c1ccccn1)NC12CC3CC(CC(C3)C1)C2,0,0.5319206,2970 -115405,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,1,0.8801834,113 -115409,CCN1CCCC1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.25607327,10691 -115412,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O,0,0.5390834,2855 -115413,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.26617837,10203 -115428,CCOC(=O)C(=O)N/N=C(/c1ccccc1)c1ccc(OC)cc1,0,0.27442452,9826 -115436,N#Cc1cc(-c2ccccc2)nc(N2CCNCC2)n1,0,0.3413088,7240 -115442,CC(=O)NC(CSc1cc(C)nc2ccc(Br)cc12)C(=O)O,0,0.43581858,4697 -115457,Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1,0,0.4696627,3991 -115475,O=S(=O)(c1ccccc1)N(CC(O)COc1ccccc1)c1ccccc1,0,0.36747527,6435 -115481,CCN(CC)CCOC(=O)c1cccc2c1-c1ccccc1C2O,0,0.45861593,4219 -115485,COC(=O)C(=Nc1ccccc1)/C(C(=O)C(=O)N(C)c1ccccc1)=C(\O)c1ccccc1,0,0.2707168,9993 -115487,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O,0,0.63550305,1738 -115497,COc1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1OC,0,0.19550239,14274 -115508,O=C1COc2ccc(C(=O)CCl)cc2N1,1,0.8747154,133 -115516,COc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O,0,0.13580261,18662 -115520,COc1cc(/C(C)=N/NC(=O)CSc2nnc(C)s2)ccc1O,0,0.11687672,20070 -115525,COCC(=O)OCc1cc2cccc(C)c2[nH]c1=O,0,0.10860024,20675 -115526,O=C(O)c1ncsc1-c1ccccc1,0,0.18892144,14734 -115532,CC(C)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.12963021,19127 -115533,COc1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.25995395,10503 -115550,CCC(C)[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O,0,0.12427072,19505 -115567,N#CC12CCCCC1CC1CCCCC1(C#N)N2N,0,0.3335508,7503 -115572,O=C(Cn1nnc2ccccc2c1=O)NCC1CCC(C(=O)O)CC1,0,0.07493625,22655 -115611,C/C(=N/O)c1no[n+]([O-])c1/C(C)=N\O,0,0.27427313,9833 -115618,CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,1,0.45701882,4249 -115632,CC1(C)Cc2nc3sc(C(N)=O)c(N)c3cc2CO1,0,0.6773518,1269 -115650,CC1CCc2c(sc3ncn(N)c(=N)c23)C1,0,0.4876213,3685 -115664,CCOC(=O)CCNCc1ccc(OC)c(OC)c1,0,0.15134843,17482 -115682,Cn1c(-c2ccccc2)nc2cnccc21,0,0.3462789,7083 -115695,CNC1(c2nnnn2-c2ccccc2C)CCOC(C)(C)C1,0,0.19665459,14179 -115699,COc1cc(/C=N/Nc2ccccn2)ccc1O,0,0.47846964,3840 -115702,O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl,0,0.31616744,8107 -115713,CN(C)CCCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.7325174,824 -115720,O=C(O)c1ccccc1-n1cnnn1,0,0.10928416,20622 -115756,Cc1cccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)c1,0,0.33888113,7314 -115759,CC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.3593749,6669 -115760,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccccc1,0,0.12658882,19324 -115764,Cc1ccc(C)c(N2N=C(C(=O)O)CCC2=O)c1,0,0.096155055,21519 -115767,Cn1ncc(N=Cc2ccccc2[N+](=O)[O-])c1C(N)=O,0,0.36680093,6458 -115775,CC(C)C[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.10861895,20674 -115787,COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC,0,0.18770652,14822 -115820,CC1(C)C2CCC1(C)C(OC(=O)C[n+]1ccccc1)C2,0,0.2157803,12899 -115826,CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1,0,0.83255404,262 -115828,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.30118236,8716 -115839,CC(C)(C)c1cc(-c2ccccc2)no1,0,0.42413113,4957 -115841,Cc1nc2ccc(N=NN(C)C)cc2[nH]1,0,0.26767918,10132 -115846,Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)cnn1C,0,0.6006682,2101 -115862,O=C(NNc1ccccc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.20493941,13580 -115915,NC(=O)c1ccc[n+](CC(=O)c2ccc(F)cc2)c1,0,0.21829242,12744 -115916,CN1C(=O)NC2C1N(C)C(=O)N2/N=C/c1ccccc1,0,0.20410345,13642 -115958,COc1ccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.13192913,18954 -115971,CCNc1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12,0,0.29352018,8984 -115992,CCOC(=O)c1ccccc1-n1nnnc1C,0,0.14568843,17928 -115999,Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)c(C)c1,0,0.30495298,8562 -116025,CC1(C)C2(C(N)=O)CCC1(C(Br)Br)[C@H]2Br,0,0.3849483,5938 -116028,COc1ccccc1N1C(=O)[C@@H]2C(C(=O)CN3C(=O)c4ccccc4C3=O)=NN[C@@H]2C1=O,0,0.23513398,11750 -116034,CCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C,0,0.38560754,5924 -116051,COc1ccc(CCN2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.13911383,18408 -116063,O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccc(F)cc1,0,0.17091839,15956 -116085,COC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)cc1,0,0.1821768,15182 -116129,C=CCn1c(O)c(N=O)c2ccccc21,0,0.24637611,11152 -116162,O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Cl)cc1,1,0.8480736,218 -116166,CC(C)CCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.29199153,9040 -116171,O=C(C[n+]1ccc(/C=N/O)cc1)NCc1ccccc1,0,0.16145031,16686 -116180,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)nc21,0,0.06350376,23071 -116213,COc1ccc(C/C(C)=N\NC(=O)c2cn(C)c3ccccc23)cc1OC,0,0.4309493,4814 -116226,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.17401324,15741 -116261,C=CCn1c(SCCCC)nc([O-])cc1=O,0,0.1607046,16738 -116294,CC(Nc1ccc(Cl)c(Cl)c1)C(=O)NN,0,0.3506348,6949 -116304,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.07367077,22709 -116350,CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.5956251,2181 -116366,CCCOc1ccc(CN2CCOCC2)cc1OC,0,0.20451127,13610 -116369,Cc1ccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1,0,0.23502645,11757 -116391,COC(=O)c1c(-c2ccccc2)c[nH]c1C,0,0.38098344,6052 -116407,O=C1CNC(=O)/C1=C/c1ccc(Br)cc1,0,0.6049579,2047 -116428,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.26228493,10387 -116455,Cc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.263046,10357 -116461,CC(C)[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)c1,0,0.5997035,2114 -116462,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1,0,0.62331635,1856 -116478,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.24358405,11300 -116509,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)=O)N2c4ccccc4C=C[C@@H]32)cc1,0,0.45967817,4191 -116532,OCCN=C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.6004919,2102 -116564,Cc1ccc(CNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)o1,0,0.72597176,871 -116570,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.4321553,4777 -116574,CCCCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,0,0.500383,3419 -116576,CC(C)CCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.13074543,19051 -116581,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.18926539,14706 -116583,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.11483758,20237 -116592,CCCNc1nc(C)cc(-c2cc(-c3ccc(Cl)cc3)on2)n1,0,0.65057904,1557 -116605,CN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O,0,0.6132212,1956 -116618,CCCCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1,0,0.16638245,16304 -116630,Cc1cc(C)n2c(SCc3ccc(Br)cc3)nnc2n1,0,0.18806663,14789 -116642,O=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1,0,0.24183494,11389 -116643,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.1376648,18524 -116648,Cc1n[nH]c(=O)c2ccccc12,0,0.20326373,13693 -116651,CC1CC(CCN)(c2ccccc2)C(C)CN1C,0,0.23496264,11762 -116663,COc1ccccc1C1(CCN=Cc2ccc(N(C)C)cc2)CCOC(C)(C)C1,0,0.48423186,3737 -116688,CCOc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.56363463,2559 -116699,C/C(CC(=O)Nc1cccnc1)=N\NC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.24841332,11066 -116703,CCOC(=O)C(=CNc1ccc(Cl)cn1)C(=O)OCC,0,0.45561063,4292 -116711,O=C(Cc1ccccc1)NNC(=O)c1ccccc1C(=O)O,0,0.11695461,20062 -116720,COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC,0,0.49565816,3530 -116756,CCOCCN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.3337325,7498 -116771,CC(Cl)(Cl)/C(=N/P(=S)(N1CCOCC1)N1CCOCC1)N1CCOCC1,0,0.18169096,15211 -116781,CC(NC(=O)C(=O)Nc1nccs1)c1ccccc1,0,0.1980006,14077 -116793,O=C(O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.31570172,8129 -116794,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1,0,0.15660039,17060 -116801,COP(=O)(OC)Oc1ccc(C(O)C(Cl)(Cl)Cl)cc1,0,0.41622382,5165 -116806,COc1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1OC,0,0.67317724,1315 -116815,O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1,0,0.52904856,3010 -116823,CCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,1,0.66862917,1365 -116826,CCOP(=O)(OCC)C(Cc1ccccc1)NC(C)=O,0,0.1383873,18467 -116831,CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,0,0.12980111,19115 -116840,CCOc1ccc(CC(=O)NNC(=S)NC)cc1,1,0.231951,11938 -116867,C=CCON1C(=O)C(=O)N(OCC=C)[C@H]2CCCC[C@H]21,0,0.5197297,3141 -116869,O=CC(Br)P(=O)(N1CCOCC1)N1CCOCC1,0,0.30910608,8397 -116929,CCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.2216377,12530 -116937,CCN(CC)CCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.5192189,3152 -116943,O=[N+]([O-])C(/C=C(/Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,0,0.29320127,8992 -116952,N#C/C(=N\Nc1ccccc1)C(N)=S,0,0.37174147,6300 -116956,S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCC1,0,0.5870373,2291 -116993,CCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O,0,0.4606634,4167 -116997,Cc1[nH]nc(Nc2ccc(Br)cc2)c1[N+](=O)[O-],0,0.44483772,4510 -117020,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1COc1ccccn1,0,0.7257541,873 -117023,CCN(CC)C(=N)/C(C#N)=N/Nc1ccccc1,0,0.31183344,8292 -117033,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.32692912,7726 -117056,CCCCn1c2c(c(=N)c3ccccc31)CCC2,0,0.41488943,5194 -117071,CCOc1ccc(-n2c(O)c(C=Nc3ccc(NC(C)=O)cc3)c(=O)[nH]c2=O)cc1,0,0.2304558,12028 -117096,CCN(CC)c1ccc(NC2CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1,0,0.2951547,8928 -117101,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)C2=O)cc1,0,0.07726754,22534 -117104,O=C(N/N=C\c1cc(Br)cs1)c1ccncc1,0,0.22578552,12290 -117116,CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCN4C)CC1,0,0.22463472,12348 -117126,Cc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1,0,0.25164476,10901 -117133,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCCC(C)C)cc1,0,0.07467221,22670 -117147,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)NC(C)C,0,0.35229927,6884 -117169,OCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.43190262,4788 -117174,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.5680432,2505 -117178,Cc1cccc(/N=C/C2=C(O)CC(C)(C)CC2=O)n1,0,0.25130823,10921 -117198,COc1cc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.1658614,16342 -117214,Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1,0,0.60071445,2100 -117225,O=C(O)/C=C/C(=O)NNc1ncnc2ccccc12,0,0.18706448,14875 -117232,O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,0,0.41774037,5133 -117250,Cc1ccc2nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c(=O)c2c1,0,0.82426196,295 -117252,Cc1ccc(C(=O)O/N=C2/CC3CCC2(C)[C@@]3(C)CBr)cc1,0,0.2777153,9680 -117269,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)c(C(=O)O)c1OC,0,0.88557917,100 -117272,O=C(O)CSc1ncnc2scc(-c3ccccc3)c12,0,0.41955325,5078 -117282,N#CCCCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.40028834,5541 -117311,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.5030926,3380 -117313,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1,0,0.5294294,3002 -117318,CC(=O)C1=C(C)NC(=S)NC1c1cc([N+](=O)[O-])ccc1O,0,0.39790362,5597 -117320,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.3240673,7837 -117331,C=CCc1c(N(CC)CC)nc(C)[nH]c1=O,0,0.34007522,7282 -117334,CCCCCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.18152289,15217 -117343,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(CCSC)NC(N)=O)cc2)cc1,0,0.10122235,21194 -117363,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1,0,0.3190569,8013 -117374,Cc1[nH]nc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-],0,0.55498856,2660 -117395,C/C(CCC1CC(C)OC1=O)=N\NC(N)=O,0,0.15808676,16944 -117396,CSc1nc(SC(C)C(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.5225085,3101 -117403,C=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.33452895,7468 -117406,CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.3287936,7659 -117421,CC(C)CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C,0,0.25355777,10815 -117423,Cc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.47677532,3866 -117439,O=C1c2cc(F)ccc2OC2(CCNCC2)C12CC(c1ccccc1)=NO2,0,0.446196,4484 -117492,Cc1ccc(-c2csc3ncnc(SCC(=O)O)c23)cc1,0,0.5686539,2494 -117508,O=C(O)CCCNC(=O)CCCn1nnc2ccccc2c1=O,0,0.045237806,23381 -117514,Cc1ccc(SCc2cn3ccccc3n2)cc1,0,0.36628404,6477 -117541,CC(/C=N/NC(=O)c1ccccc1F)c1ccccc1,0,0.2804567,9537 -117551,O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.45766732,4234 -117555,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2,0,0.46975213,3990 -117557,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2O)cs1,0,0.78666556,505 -117575,Cc1cc(C)nc(-n2ncc3c2CC(C)CC3=O)n1,0,0.36369678,6545 -117626,COC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16177519,16663 -117637,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)o1,0,0.39224294,5760 -117640,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)cc1,0,0.7052118,1029 -117648,CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.24009866,11477 -117658,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.65213823,1538 -117695,CCCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.3161698,8106 -117731,COc1ccccc1Cn1c(C)nc2ccccc21,0,0.3259806,7762 -117757,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)n[nH]1,0,0.45959687,4194 -117758,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.106046945,20841 -117764,CCOC(=O)c1c(C)[nH]c(N=Nc2cc(C(=O)O)cc(C(=O)O)c2)c1C,0,0.3377679,7348 -117767,Cn1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21,0,0.5477525,2745 -117768,COc1cc(/C=N\NC(=O)C2COc3ccccc3O2)cc(OC)c1O,0,0.6117251,1976 -117799,CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccccc2)C1,0,0.202866,13722 -117806,N=c1ccn(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.37430084,6231 -117818,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccco1,0,0.33176035,7565 -117841,O=C(N/N=C/C=C/c1ccccc1)c1cccnc1,0,0.37888056,6103 -117849,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1,0,0.26412964,10310 -117868,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2cccc(F)c2)o1,0,0.29442263,8950 -117870,CCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C,0,0.41347268,5224 -117877,Nc1nnn(CC(=O)N/N=C/c2cccc(Cl)c2)n1,0,0.13864706,18446 -117882,CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.2344866,11781 -117888,Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1,0,0.84604275,225 -117896,CNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.4604823,4169 -117897,C/C(=N\S(=O)(=O)c1ccc(C)cc1)N(C)C,0,0.20117886,13844 -117912,CN1C(=S)SC2CS(=O)(=O)CC21C,0,0.31027403,8359 -117927,C/C(=N/NC(=O)c1cccs1)c1cccs1,0,0.32619536,7754 -117928,COc1cccc(/C=N/NC(=O)c2cccs2)c1,0,0.30865693,8416 -117929,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,0,0.5576785,2620 -117941,CC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O,0,0.16490792,16419 -117954,N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1,0,0.5291384,3008 -117963,C/C(Cl)=C\C[N+](C)(C)CC(=O)OCCc1ccccc1,0,0.3363448,7408 -117964,CN(C)Cc1cc2ccccc2c2c1COC2,0,0.39819616,5588 -117966,CCCCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.16831842,16164 -117976,CC(C)C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1,1,0.20282672,13725 -117988,O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.1319255,18955 -117990,CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cn(C(C)=O)c2ccccc12,0,0.18134136,15231 -117999,CCc1ccccc1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.14791979,17762 -118017,COc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1OC,0,0.5726478,2450 -118029,O=C(O)/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.15693443,17034 -118031,CCOc1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.27120206,9974 -118051,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)cc1,0,0.54407567,2797 -118072,Brc1ccc(/C=N/n2cnnc2)s1,0,0.15530175,17161 -118110,CCc1nc(N[C@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1,0,0.63108134,1784 -118115,COc1ccc(-c2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1,0,0.7727191,567 -118132,COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.19126198,14563 -118166,Cc1nnc2n1CCCCC2,0,0.14923586,17650 -118175,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14886877,17685 -118197,CCOc1ccc2[nH]c3c(=O)n(CCc4ccc(OC)cc4)cnc3c2c1,0,0.590621,2235 -118230,Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O,0,0.25961995,10516 -118277,O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1,0,0.30832532,8433 -118280,CC#CC[N+](C)(C)CCCCCCCCCC,0,0.46042588,4171 -118286,C/C(=N\NC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1,0,0.27950475,9595 -118296,CCOC(=O)CNC(=O)C1COc2ccccc2O1,0,0.17597447,15593 -118305,COC(=O)C/C=N/N=C1/NC(=O)/C(=C/C(=O)O)S1,0,0.30632544,8508 -118310,CCOc1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1,0,0.5363069,2899 -118314,CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1,0,0.62858754,1804 -118326,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1F,0,0.4923344,3599 -118334,COC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O,0,0.56459266,2544 -118335,COC(=O)c1cc(N=C(N)N=C(N)N)cc(C(=O)OC)c1,0,0.13000275,19102 -118356,CC(=O)Nc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1,0,0.29107773,9082 -118358,CCOP(=O)(OCC)C(O)c1cccnc1,0,0.19384204,14404 -118372,O=C(CBr)N1CCc2ccccc2C(c2ccccc2)C1,0,0.2975858,8838 -118373,CC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1,0,0.74456835,745 -118378,O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.44360444,4539 -118386,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1,0,0.1643597,16471 -118390,CCNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.1372313,18561 -118406,COC(=O)Cc1ccc(NC(=S)NNC(=O)C2CC2)cc1,0,0.12998824,19105 -118413,Cc1cccc(C)c1NC(=O)NN=C1CCCCC1,0,0.2293825,12076 -118416,CCc1nnc2n1N=C(c1cccc([N+](=O)[O-])c1)CS2,0,0.33651093,7398 -118428,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCOCC2)cc1OC,0,0.034611683,23439 -118472,C/C(=N\NC(=O)Cc1cccn1C)c1ccco1,0,0.1957982,14243 -118482,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(C)=O,1,0.6091627,2003 -118498,Cc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1,0,0.20722674,13415 -118521,COC(=O)Nc1nncs1,0,0.14113525,18256 -118526,COc1cc2c(cc1OC)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2,0,0.32431832,7830 -118529,Cc1c(N=Cc2c(O)n(C)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.10681368,20781 -118530,OCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,0,0.37295765,6268 -118534,CC(=O)Nc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,0,0.117903106,19981 -118548,CCOCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21,1,0.9059205,63 -118555,Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.12448991,19488 -118567,CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O,0,0.41870338,5103 -118598,CCC(C)C(=O)Nc1nc2ccc(OC)cc2s1,0,0.27810445,9660 -118632,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(CC(C)C)c1ccc(C)cc12,0,0.10759213,20737 -118636,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1,0,0.4865547,3706 -118638,COc1ccc(Cl)cc1CSc1ncn[nH]1,0,0.25553373,10720 -118639,Fc1cccc(CSc2nc3ncc(Cl)cc3[nH]2)c1,0,0.5108008,3267 -118665,CC(C)[C@@H](N)C(=O)N/N=C/c1ccc2ncccc2c1,0,0.3111389,8320 -118666,OCC[NH+](CCO)CC(O)COc1ccc(Br)cc1,0,0.23045923,12027 -118674,COc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C,0,0.5746251,2430 -118681,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc2c(c1)OCO2,0,0.20027068,13921 -118692,COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1,0,0.16444848,16461 -118693,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1OC,0,0.27271867,9903 -118707,COc1ccc(-n2c(O)c(C=NCCN(C)C)c(=O)[nH]c2=O)cc1,0,0.1194898,19867 -118714,CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1,0,0.18888898,14736 -118739,O=C(CCN1CCN(CCO)CC1)Nc1cccc(Br)c1,0,0.2619028,10404 -118756,CN(C)C(C)(C)/C=C/C(O)(c1ccccc1)c1ccccc1,0,0.63668853,1716 -118758,CCSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,0,0.3816476,6030 -118760,Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1,0,0.2884849,9190 -118770,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.23436783,11791 -118820,CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)N=C1C,0,0.7943124,456 -118823,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccccc1,0,0.13947192,18381 -118826,COc1ccc(OC)c(-c2cc(-c3cccnc3)nc(N)c2C#N)c1,1,0.8273183,281 -118830,Cn1nnc(NC(=S)NC(=O)c2ccccc2)n1,0,0.11110082,20491 -118860,CC(=O)N1c2ccccc2C(CBr)=CC1(C)C,0,0.20125848,13836 -118863,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)N=C2S1,0,0.822771,303 -118873,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1,0,0.1859224,14949 -118874,CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccco1,0,0.5954308,2183 -118879,CC(C)c1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.12917168,19156 -118895,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c(OC)c1OC,0,0.6095381,1998 -118896,COc1ccc(CCN(C)C2CC(=O)N(c3ccccc3)C2=O)cc1OC,0,0.19704655,14146 -118901,COc1cc2c(cc1OC)CN(C(=S)Nc1cccc(Cl)c1C)CC2,0,0.4341957,4727 -118908,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccccc2)n1,0,0.32682392,7733 -118941,CC(=NCc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.22145453,12542 -118942,CCC(C)Nc1nc(C)nc2c1oc1ccccc12,0,0.4299816,4833 -118952,CCOC(=O)c1ccc(N=C(C)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.1969477,14156 -118962,O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.5301695,2988 -118995,Cc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1,0,0.2502607,10972 -119005,CCCn1c(=N)n(CC(O)c2ccc(C)cc2)c2ccccc21,0,0.6162871,1922 -119009,Cc1ccc(N/C=C/C(=O)c2ccco2)c(O)c1,0,0.59658957,2160 -119013,Cc1nn(-c2ccccn2)c(N)c1N=O,0,0.19122988,14568 -119020,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)C)c(-c2ccccc2)c1=O,0,0.4502114,4403 -119024,COc1ccc2c(=O)c3c(=O)n(CCc4ccccc4)c(C(C)C)nc3oc2c1,0,0.471736,3952 -119056,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.29688045,8859 -119058,CC(C)c1ccc(N2C(=O)CC(NNC(=O)c3cccnc3)C2=O)cc1,0,0.13838777,18466 -119077,CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1,0,0.3535181,6858 -119083,Cc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1,0,0.42930773,4847 -119088,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.10463172,20936 -119095,Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)o1,0,0.60719895,2025 -119097,S=c1[nH]nc(COc2ccccc2)n1/N=C/C=C/c1ccco1,0,0.5871797,2288 -119098,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4cccc(C)c4)n3)C2=O)cc1,0,0.40527856,5419 -119113,O=C1CC(Cc2ccccc2)C(=O)N1c1ccccn1,0,0.16601087,16328 -119145,CCOc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)ccc1O,0,0.8361016,252 -119147,O=S(=O)(Nc1ccccc1O)c1ccc(Cl)nc1,0,0.31440604,8182 -119148,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1C,0,0.5824676,2341 -119157,CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN(C)C)c12,0,0.5485421,2738 -119208,COc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.4183912,5114 -119209,CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C(C)O1,0,0.32577989,7774 -119224,CC(N=Cc1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1,0,0.3577437,6712 -119231,CCOC(=O)C(CCCP(=O)(c1ccccc1)c1ccccc1)(NC(C)=O)C(=O)OCC,0,0.2154765,12916 -119255,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.27214655,9927 -119258,C=CCC(Nc1ccccc1)c1cccc(OC)c1OC,0,0.31348997,8224 -119278,Clc1ccccc1C1=CC(c2ccco2)n2ncnc2N1,0,0.5140947,3228 -119319,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccco2)cnn1-c1ccccc1,0,0.109608516,20597 -119322,NC(N)=NC1=NC(=O)C(Cc2ccccc2Cl)S1,0,0.22232874,12478 -119324,CC(=O)Nc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1,0,0.5632917,2562 -119344,Nc1nc(NCC2CCCO2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.49203995,3606 -119345,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.25773886,10601 -119356,CCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.41913712,5090 -119365,Cc1ccc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2c1,0,0.64650637,1604 -119382,COc1ccccc1OCCNC(=O)Nc1cc(F)c(F)cc1Cl,0,0.196275,14214 -119387,CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)ccc1OC,0,0.31894898,8018 -119390,CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21,0,0.20808895,13354 -119430,CCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1,0,0.3853557,5930 -119445,CC(=O)Cc1ccc(OC(C)C)cc1,0,0.2734092,9870 -119454,CC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.27025735,10012 -119465,COc1ccc(N(C(=O)CCCl)C(C#N)c2ccc(Br)cc2)cc1,0,0.75932294,656 -119491,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.70292825,1052 -119514,COc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-],0,0.6024353,2074 -119524,Cn1c(-c2ccccc2)n[nH]c1=S,0,0.1963216,14211 -119527,COc1ccc(OCCCC(=O)Nc2nccs2)cc1,0,0.2080289,13358 -119530,CCCCc1cc2c(cc1NC(=O)CN1CCCCC1)OCCO2,0,0.20828722,13339 -119534,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NN1CCOCC1,0,0.21727066,12807 -119544,CCCCN1CNC(=S)N(CCc2ccc(OCC)c(OCC)c2)C1,0,0.25586036,10703 -119545,CCc1ccccc1N1CN(Cc2cccnc2)CNC1=S,0,0.2581025,10583 -119587,CC(C)CN(Cc1cc(=O)oc2cc3c(cc12)CCCC3)CC(C)C,0,0.61673075,1917 -119590,COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c(OC)c1,1,0.7260186,869 -119597,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1,0,0.18987799,14667 -119655,CCN(CC)C(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2,0,0.2425007,11345 -119658,Oc1ccc(Cl)cc1C1=NNC(c2cccs2)C1,0,0.6566046,1492 -119685,O=C(/C=C/c1ccccn1)c1cc(Cl)cc(Cl)c1O,1,0.89384466,80 -119722,COc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1,0,0.73197156,828 -119724,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1,0,0.44164208,4573 -119740,COC(=O)c1ccc(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.4424168,4561 -119746,OCCN1CCN(CC#CCC(c2ccccc2)c2ccccc2)CC1,0,0.40504757,5428 -119767,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.24231976,11352 -119786,CCOc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1,0,0.6179704,1905 -119788,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccccc1,0,0.4217524,5016 -119789,CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)c1O,0,0.6370385,1711 -119815,Cc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.06932075,22870 -119832,O=C(O)COc1ccc([As](=O)(O)O)cc1[N+](=O)[O-],0,0.17529115,15641 -119840,Cc1nc(C(N)=O)nc2ccccc12,0,0.23315233,11859 -119847,CCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.17264676,15835 -119855,CCNc1ccccc1C(=O)O,0,0.16332401,16552 -119864,CCC(C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.20011355,13937 -119888,COc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1,0,0.48401538,3739 -119890,CC(C)c1ccc(-c2nc3ccccc3s2)cc1,0,0.7573453,667 -119896,Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O,0,0.21929525,12664 -119903,Oc1cc2ccccc2nc1-c1ccccc1Cl,0,0.7460975,734 -119914,CCOC(=O)c1cc(C)[nH]c(=O)c1C#N,0,0.20656842,13461 -119926,NC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.24718219,11120 -119934,Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O,0,0.2708277,9988 -119946,CC1CCCC(CC(=O)O)(CC(=O)O)C1,0,0.14445548,18005 -119976,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,0,0.41777784,5131 -120016,CCc1cccc2[nH]c3cc([N+](=O)[O-])ccc3c12,0,0.5135094,3236 -120029,CCCNC(=O)c1ccc(S(N)(=O)=O)cc1,0,0.12323482,19584 -120056,Cc1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.24456514,11249 -120064,O=C(c1ccccc1)C1C(c2ccccc2)C1[N+](=O)[O-],0,0.33065873,7596 -120070,CC(=O)Nc1cccc(S(N)(=O)=O)c1C,0,0.125775,19380 -120091,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc(C#N)cc1,0,0.588596,2263 -120093,COC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OC,1,0.53616476,2903 -120100,O=Cc1ccc(O)c2ncccc12,1,0.599822,2110 -120103,CNC(=O)Oc1ccc(N(C)C)cc1C(C)C,0,0.30417454,8596 -120106,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CN4)C(C)C32)C1,0,0.44199622,4566 -120116,Clc1ccc(SCNc2ccccc2Cl)cc1,0,0.55710125,2626 -120119,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0,0.42174906,5017 -120121,CC(C)(C)NC(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.12915082,19157 -120132,Cc1cccnc1NC(=O)c1csnn1,0,0.16398789,16503 -120144,CNC(=S)n1cnc(N)n1,0,0.15802474,16948 -120148,CCCCCc1cc(=O)[nH]c(=S)[nH]1,0,0.20705712,13423 -120150,COc1cc(NC(C)=O)c2ncccc2c1NC(C)=O,0,0.3075654,8459 -120154,C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.34897053,7006 -120168,OC1(Cc2ccccc2)CCNCC1,0,0.24240956,11350 -120186,CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.2688497,10083 -120188,COC(=O)c1ccccc1NCCO,0,0.19336231,14433 -120192,Cc1ccc(N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1,0,0.37011847,6348 -120199,Nc1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1,0,0.5514564,2697 -120246,N#C/C(=C\c1c[nH]c2ccccc12)C(N)=O,0,0.25590113,10697 -120285,NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1,0,0.18718208,14864 -120292,OCc1ncc(-c2ccccc2)s1,0,0.34275493,7207 -120293,O=[N+]([O-])c1cccnc1Oc1cccnc1,0,0.25277168,10851 -120295,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O,0,0.30768618,8451 -120302,Clc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,0,0.8071567,384 -120314,O=C(NC(=S)Nc1ccccn1)c1ccccc1,0,0.17444843,15704 -120348,CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1O)C(=O)O,0,0.47013476,3982 -120389,CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1,1,0.37855926,6110 -120395,Cc1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.46735328,4036 -120421,CN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.21088074,13192 -120445,O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1Cl,0,0.5450065,2784 -120481,O=C(O)CCN1c2ccccc2Sc2ccccc21,0,0.33855549,7326 -120512,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1Cl,0,0.5714838,2460 -120520,Cc1cnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O,0,0.6041649,2055 -120523,CCCC(=O)N(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,0,0.74704695,728 -120537,CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,1,0.25529835,10731 -120554,Oc1ccc2ccccc2c1N=Nc1ccc(F)cc1,0,0.7348226,802 -120570,CC(C)(C)C(=O)/C=C/c1ccc(Oc2ccccc2)cc1,0,0.8164093,333 -120586,S=c1[nH]ccn1-c1c(Cl)cccc1Cl,0,0.29358837,8982 -120642,Cc1nnsc1C(=O)NCc1c(F)cccc1Cl,0,0.14358047,18075 -120645,O=C(O)c1ccccc1NCc1ccco1,0,0.14793664,17760 -120710,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCl,0,0.7185877,937 -120749,Cc1ccc(C)c(NC(=S)NCCc2c[nH]c3ccccc23)c1,0,0.6322141,1775 -120751,COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.20567308,13523 -120759,Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1,0,0.19954197,13972 -120765,COc1ccc(C)cc1-n1cnnn1,0,0.17257947,15841 -120773,CNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C,0,0.18852068,14767 -120779,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1,0,0.56162834,2580 -120802,COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1OC,0,0.13507748,18727 -120803,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccccc2)cc1,0,0.2356875,11715 -120807,Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1,0,0.22757758,12170 -120818,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.09816325,21400 -120824,Cc1ccc(-c2nc3ccccc3nc2NN)cc1,0,0.66392905,1410 -120826,Cc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)o1,0,0.26567188,10226 -120831,Cc1ccccc1N1C(=O)C(Cc2ccc(F)cc2)S/C1=C(\C#N)C(N)=O,0,0.3008729,8726 -120848,O=c1[nH]c(O)c(C=NC2CCCCC2)c(=O)[nH]1,0,0.31653616,8093 -120860,Cc1[nH]c2c([N+](=O)[O-])cccc2c1C,0,0.47368196,3916 -120875,COc1ccc2nccnc2c1[N+](=O)[O-],0,0.36657858,6467 -120880,O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1,0,0.5477006,2746 -120884,CC(C)(C)C(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.25588936,10700 -120897,COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O,0,0.5339706,2937 -120899,CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccc(OC)cc12,0,0.33451715,7469 -120908,Cc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1,0,0.36648372,6470 -120920,CCN(CC)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.24586433,11185 -120929,CCCCCOc1ccc(C)cc1CN(CCCl)CCCl,0,0.4747649,3897 -120960,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.22831719,12122 -120961,CN(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)(C)C,0,0.36988315,6362 -120966,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccc(Br)s1,0,0.28907502,9166 -120986,Cc1ccccc1C(=O)NC(C(N)=O)P(=O)(OC(C)C)OC(C)C,0,0.16625004,16313 -120993,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.097825624,21417 -120997,CNC(=S)NNC(=O)Cc1ccc(OC)cc1,0,0.20107616,13856 -121004,CCOC(=O)c1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.4031138,5475 -121009,Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.4627638,4121 -121031,CCCCNC(=O)N(O)C1N(/N=C/c2cccs2)C(=S)SC1(C)C,0,0.2066003,13455 -121035,Nc1ccc(C(=O)Nc2cccc(N)c2)cc1,0,0.34206697,7224 -121047,COc1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.15864721,16901 -121077,Nc1c(Cl)cc(S(N)(=O)=O)cc1S(N)(=O)=O,0,0.4056429,5411 -121079,CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1,0,0.2201611,12621 -121095,CCCCNC(=O)NCCN1CCOCC1,0,0.119804285,19840 -121096,COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC,0,0.17870249,15419 -121110,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1,0,0.21720439,12813 -121126,Cn1ncc2c(Nc3ccc([N+](=O)[O-])cc3)nc(Cl)nc21,0,0.58747935,2284 -121129,COc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1,0,0.33943608,7298 -121132,CCNCCC(CCC(C)C)c1ccc2c(c1)OCO2,0,0.18570329,14964 -121134,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.5805683,2359 -121152,C=CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1,0,0.073955975,22693 -121154,CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1,0,0.22690228,12211 -121159,O=C(COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.310769,8336 -121162,CCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.2141827,13004 -121183,CCOc1ccc(Br)cc1CN(CC)CC,0,0.3382388,7333 -121185,CC(=NCCCn1ccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.105595075,20868 -121193,Cn1c(N)c(C(=O)Nc2ccccc2F)sc1=S,0,0.3667051,6463 -121204,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.50469214,3354 -121243,COCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.8307205,268 -121260,Cc1cc(C)c2nc(/N=C(\N)NC(=O)c3ccccc3)nc(C)c2c1,0,0.645269,1619 -121263,COc1ccc(C(=O)CNc2ccc(C)cc2C)cc1,0,0.40709233,5366 -121268,C[n+]1cccc2c(Br)ccc([O-])c21,0,0.31479338,8165 -121269,O=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1,0,0.36981258,6366 -121288,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2,0,0.17784148,15476 -121291,CCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC,0,0.10277298,21075 -121320,[N-]=[N+]=CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.504276,3361 -121348,CCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.25082025,10943 -121377,Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1,0,0.16783907,16193 -121403,NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1,0,0.12155117,19701 -121437,CN(C)CCC(O)c1ccccc1,0,0.21569411,12902 -121450,O=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,0,0.45135322,4388 -121479,Fc1ccc(C(CCNCc2cccs2)c2ccco2)cc1,0,0.7078513,1006 -121480,CCCN(CCC)C(=O)CC(c1ccccc1)c1ccco1,0,0.29472283,8941 -121488,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0,0.17671569,15547 -121494,COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccnc1,0,0.24066965,11452 -121520,O=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12)c1ccc([N+](=O)[O-])cc1,0,0.2928365,9012 -121524,CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccco1,0,0.39191055,5767 -121529,COCCn1c(C(C)C)nc2ccccc21,0,0.26807797,10116 -121553,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CC)C2=O)cc1,0,0.182426,15162 -121560,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1,0,0.20168707,13801 -121583,CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1,0,0.2716224,9952 -121620,O=C(N/N=C/c1cccs1)C(O)c1ccccc1,0,0.30804083,8441 -121621,O=C(N/N=C/c1ccco1)C(O)c1ccccc1,0,0.2129772,13074 -121623,Cc1ccccc1OCC(=O)N/N=C/c1cn(C)c2ccccc12,0,0.5812798,2352 -121631,CC(/C=N/Nc1ccc2nncn2n1)=C\c1ccccc1,0,0.5638266,2556 -121640,COc1cc(OC)cc(C(=O)Nn2cnnc2)c1,0,0.12818597,19213 -121643,O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1,0,0.4892532,3656 -121650,COc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.513643,3233 -121663,COc1ccc(C(=O)COc2ccccc2C#N)cc1,1,0.27172026,9947 -121677,C/C(=N\Nc1nc2ccc(Cl)cc2o1)c1ccccc1,0,0.6674764,1380 -121680,CCN1C=Nc2cccc3cccc1c23,0,0.37093914,6324 -121684,CN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1,0,0.6602752,1448 -121703,O=C(Nc1ccc(O)c(C(=O)O)c1)Oc1ccccc1,0,0.14690374,17843 -121708,CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-],1,0.16658826,16289 -121718,Brc1cnc2nc[nH]c2c1,0,0.32829374,7683 -121727,O=C(NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.32515657,7797 -121735,CCOC(=O)/C(C)=N/Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,0,0.19648077,14199 -121750,NC(=O)N/N=C/CCc1ccccc1,0,0.2004646,13900 -121770,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NN1CCOCC1,0,0.17256542,15843 -121779,CC(C)Nc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,1,0.6534561,1520 -121781,N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,0,0.41865715,5105 -121814,O=Cc1c(Cl)nc2ccccn2c1=O,1,0.45424008,4321 -121826,CC1(C)NC(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O,0,0.13932742,18393 -121829,CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1,1,0.89352983,83 -121834,COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NN)cc1,0,0.12545218,19420 -121848,NC(N)=NC(N)=Nc1cccc2ccccc12,0,0.29796273,8822 -121859,COc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S,0,0.394542,5687 -121876,O=[N+]([O-])c1ccc(SCCc2ccccn2)cc1,0,0.20145063,13820 -121882,O=c1cc[nH]c2c(Cl)cccc12,0,0.31095263,8329 -121901,COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1,0,0.37941262,6085 -121910,Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O,0,0.768254,594 -121921,O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.06524039,23009 -121966,CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.13741556,18543 -121971,C/C(=N/NC(=O)CNC(=O)CCc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.23396371,11804 -121995,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,0,0.1786124,15425 -121999,Nc1ccccc1SC1CC(=O)N(c2ccccc2Cl)C1=O,0,0.39575723,5648 -122004,CCc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.15232971,17399 -122087,Cc1ccccc1NC(=O)c1c(C)cc(=O)oc1C,0,0.35798493,6706 -122105,CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)OC(C)(C)C,0,0.26709935,10156 -122136,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.22028056,12616 -122144,Clc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.65990305,1452 -122151,Cc1cccc(C(=O)N/C(=C\c2ccc(C)o2)C(=O)O)c1,0,0.11677061,20084 -122159,Cc1ccc2cc(CN(C(=O)c3ccco3)c3cccc(C)c3C)c(=O)[nH]c2c1,0,0.6925567,1128 -122160,Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c1,0,0.6855003,1199 -122179,O=C(NCc1ccccc1)c1ccc(=O)oc1,0,0.12995861,19107 -122197,C/C(=N/NC(=O)CCc1c(C)n[nH]c1C)c1cccc([N+](=O)[O-])c1,0,0.202555,13749 -122206,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)n[nH]1,0,0.5966688,2156 -122235,Cc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(C)n3)c2=O)cc1,0,0.4635003,4111 -122258,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC)ccc3OCC)nc12,0,0.15661407,17059 -122270,Clc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCCCC3)cc1,0,0.76241344,633 -122298,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1F,0,0.37988043,6075 -122308,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1C,0,0.31227037,8275 -122314,Cc1ccc(-n2[nH]c(C)c(C=NCc3ccncc3)c2=O)cc1,0,0.2543736,10778 -122321,COc1ccc(-c2n[nH]c(C)c2-c2cscn2)c(O)c1,0,0.56753445,2509 -122354,CCCOc1ccc(CSC(=N)N)cc1C(=O)OC,0,0.31132993,8310 -122356,CC(C)OP(=O)(Oc1ccc(C(O)C(Cl)(Cl)Cl)cc1)OC(C)C,0,0.43453798,4721 -122366,O=C(O)/C=C/C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.11413497,20281 -122371,CCCCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.22031492,12612 -122397,COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1,0,0.36819893,6413 -122423,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1,0,0.086371064,22121 -122434,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.19408157,14384 -122456,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1,0,0.21202432,13135 -122471,O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N(Cc1cccs1)C1CC1,0,0.22558346,12304 -122472,CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2CC)cc1,0,0.16908446,16110 -122552,CCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1,1,0.45160782,4381 -122557,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1,0,0.3635207,6549 -122602,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.044188317,23386 -122620,COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC,1,0.4935506,3575 -122627,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C,0,0.27848813,9644 -122628,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C,0,0.44276235,4557 -122657,C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1,1,0.55647534,2632 -122658,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)c1,0,0.11758487,20003 -122668,COC(=O)c1cccc(NC(=O)CN2CCC(NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1,0,0.20699878,13429 -122676,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1,0,0.36944488,6375 -122699,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1,0,0.35912475,6673 -122703,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.66974705,1355 -122732,Cc1ccc(C)c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1,0,0.32934648,7635 -122738,CCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.22774358,12163 -122739,Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1,0,0.5117089,3258 -122741,COc1ccc(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c(OC)c1,0,0.27511016,9798 -122742,CCOC(=O)C1CCN(C(c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.13266142,18896 -122743,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.16307501,16573 -122759,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCOCC3)cc2c1,0,0.27395698,9849 -122762,COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC,0,0.37597495,6178 -122784,COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.35299498,6866 -122795,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(CSc3ccc(C)cc3)c12,0,0.23354052,11831 -122800,CCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1,0,0.3265309,7744 -122816,CCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.19603357,14231 -122820,O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2CC2CCCO2)CC1,0,0.12451968,19485 -122827,COc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O,0,0.17498618,15668 -122828,Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12817046,19214 -122834,O=C(Nc1ccccc1F)C1C2C=CC3(O2)C1C(=O)N(c1cccnc1)C3C(=O)NC1CCCCC1,0,0.1538612,17280 -122844,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.81323093,351 -122869,Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1,0,0.28709927,9256 -122870,O=C(Cc1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.28386778,9399 -122903,Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)no1,0,0.1468165,17849 -122924,Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1,0,0.41880125,5099 -122935,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C,0,0.37282804,6271 -122943,O=C(NCC1CCCO1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2,0,0.1950688,14308 -122949,Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C,0,0.41615018,5166 -122953,COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1,0,0.21869367,12718 -122964,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12,0,0.21925908,12670 -122981,CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.27320936,9881 -123015,Cc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2CC2CCCO2)cc1Cl,0,0.111159556,20487 -123017,O=C(NCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.17643629,15564 -123056,COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCC2)cc1,0,0.56401426,2553 -123067,COc1cc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)ccc1O,0,0.33640957,7403 -123109,CCN1CCCC1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.5036817,3368 -123113,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1,0,0.40216833,5492 -123127,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1,0,0.2327366,11892 -123134,O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3,0,0.5046781,3356 -123141,COc1ccccc1N1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.24436589,11264 -123142,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.26514313,10258 -123145,Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1,1,0.57006824,2476 -123172,CCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1,0,0.3651346,6503 -123177,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.11835101,19957 -123185,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3C)CC2)c(C)c1,0,0.23172253,11949 -123198,Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C,0,0.53508544,2921 -123202,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Br)c1,0,0.15758961,16985 -123223,CCCC12CN(C(=O)c3ccc(OC)cc3)CC(C)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O,0,0.21904562,12685 -123225,CCC(C)NC(=O)c1ccccc1NC(=O)C(C)N(c1ccccc1)S(C)(=O)=O,0,0.12187305,19676 -123298,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)Nc1ccccc1N1CCOCC1,0,0.227441,12177 -123306,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.15331793,17319 -123308,CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.26486877,10268 -123309,Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1,0,0.20150244,13815 -123324,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1,0,0.39018762,5805 -123337,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.6906739,1144 -123367,N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.45729825,4243 -123387,COc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O,0,0.14064646,18295 -123459,CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C(=O)OCC)c1C,0,0.3070357,8482 -123481,CC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCC1,0,0.17901741,15401 -123496,Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1,0,0.34950477,6987 -123503,Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.21502459,12943 -123548,COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1cccs1,0,0.45837173,4223 -123550,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.08696729,22092 -123553,CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1,0,0.2888494,9175 -123556,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21,0,0.9454702,21 -123563,Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)c1,1,0.70637286,1021 -123576,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1,0,0.7811342,525 -123619,O=C1NC(=S)S/C1=C1\Sc2ccccc2N1CCCS(=O)(=O)O,0,0.33476916,7460 -123621,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1,0,0.3802903,6065 -123634,Cc1c(CNC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)cnn1C,0,0.266091,10207 -123657,COc1ccc(F)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(F)ccc2OC)CC1,0,0.16487363,16424 -123674,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1)c1ccccc1,0,0.07336426,22722 -123679,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl,0,0.16842058,16157 -123699,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.13162675,18979 -123703,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.04554818,23380 -123707,COc1ccc2cc(CN(Cc3ccco3)C(c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1,0,0.22994901,12050 -123724,Cc1ccc(-c2csc3nnc(SCC(=O)N4CCN(Cc5ccccc5)CC4)n23)cc1,0,0.23651905,11660 -123789,Cc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2CC2CCCO2)c(C)c1,0,0.10269784,21084 -123790,CCN(CC)C(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(OC)cc1,0,0.2913135,9068 -123803,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.11868599,19925 -123809,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C,0,0.88690734,95 -123832,CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.26066136,10466 -123850,COc1ccc(OC)c(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1,0,0.26244858,10380 -123859,CCCOc1ccc(S(=O)(=O)N2C(=O)CC(=O)N(Cc3ccc(OCC)cc3)C2=O)cc1,0,0.1976818,14097 -123879,CCCOc1ccc(N2C(=O)CC(N(Cc3ccccc3)N=O)C2=O)cc1,0,0.22699314,12203 -123885,O=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1,0,0.44474474,4512 -123911,Cc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1,0,0.3549845,6790 -123922,CCCCCC(=O)NN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.17561886,15619 -123925,CSCC(CO)NS(=O)(=O)c1ccc(C)cc1,0,0.14819896,17739 -123931,O=P1(Oc2ccccc2)OCCCS1,0,0.26178822,10408 -123936,COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1,0,0.35448235,6813 -123937,CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2,0,0.18258122,15153 -123947,N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2,0,0.6395338,1681 -123959,Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1,0,0.67155373,1333 -123973,CC(Oc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1)C(=O)O,0,0.36115924,6612 -123975,COC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC,0,0.5995778,2118 -123985,CCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccco2)C1,0,0.38712075,5888 -123988,CC1(C)CC(C(N)=S)CCO1,0,0.21869098,12719 -124034,CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3,0,0.5120547,3251 -124043,CCc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1,1,0.6344497,1746 -124087,CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.32903874,7647 -124096,COC(=O)[C@@H](NC(=O)N1CCC(C)CC1)C(C)C,0,0.08189707,22333 -124100,COc1ccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1,0,0.4833366,3749 -124108,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1,0,0.08637104,22122 -124119,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccn3)c2)cc1,0,0.36924115,6379 -124122,Cc1ccccc1-c1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C,0,0.0895742,21951 -124140,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O,0,0.4121929,5247 -124156,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)NC(N)=O,0,0.29973888,8765 -124164,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C)CC2)c1,0,0.121745,19689 -124168,Cc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O,0,0.13995577,18343 -124178,COc1cc(CCCN2C(N)=NC[C@@H]2Cc2ccccc2)cc(OC)c1OC,0,0.435273,4705 -124184,Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2n1C,0,0.368225,6410 -124185,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.2846155,9358 -124187,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cccs2)c2cccnc2)CC1,0,0.20508991,13564 -124215,CC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1,0,0.13156074,18986 -124217,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1,0,0.05096697,23316 -124224,O=C(NC1CC1)C1=C[C@H](c2c[nH]c3ccccc23)C[C@H](OCCCCO)O1,0,0.2504998,10955 -124231,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccco1,0,0.12676464,19314 -124232,COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.23608652,11694 -124256,O=C(NC1CC1)C1=C[C@@H](c2c[nH]c3ccccc23)C[C@@H](OCCCCO)O1,0,0.2504998,10956 -124289,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccco2)cc1,0,0.11440492,20263 -124311,O=C(O)c1ccc(/C=N/O)cc1,0,0.21619096,12875 -124324,COc1ccc(-c2nn(CCC(=O)O)cc2/C=N/NC(N)=S)cc1,0,0.41901425,5093 -124328,Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1,0,0.3517723,6906 -124329,O=C(O)c1ccc2nnn(O)c2c1,0,0.105451904,20877 -124340,COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.6817601,1230 -124351,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.46483493,4078 -124360,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.27176076,9945 -124372,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1,0,0.21614741,12878 -124382,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.5198194,3139 -124388,CC1CCc2sc(C(=O)Nc3ccc(C(N)=O)cc3)cc2C1,0,0.4670091,4043 -124394,COc1ccc(/C=C2\CCCc3c2nc2ccc(C)cc2c3C(=O)O)cc1O,0,0.7288315,849 -124399,N#Cc1c(CSCC(=O)O)cc(=O)n2c1[nH]c1ccccc12,0,0.40921098,5315 -124417,CC(C)(C)CN1C(N)=NC[C@@H]1Cc1ccc(O)cc1,0,0.2106811,13204 -124425,C/C=C/c1ccc(OCC(=O)O)c(OC)c1,0,0.33034065,7605 -124439,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.1428193,18129 -124457,Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1,0,0.30482224,8567 -124464,Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,0,0.19557196,14264 -124465,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(N)cc(N)n1,0,0.16930921,16096 -124481,CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.17566454,15618 -124509,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F,0,0.29020837,9117 -124517,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.10923806,20625 -124545,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1,0,0.36259052,6571 -124546,NS(=O)(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.0914311,21824 -124559,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1,0,0.30653882,8501 -124569,NS(=O)(=O)c1ccc(CCNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.14902088,17669 -124575,Cc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)NC2=O)cc1,0,0.6524833,1532 -124596,Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.08459583,22222 -124597,COc1ccc(NC(=O)CSc2nncs2)cc1S(N)(=O)=O,0,0.15581281,17130 -124628,Cc1c(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.087137155,22082 -124643,CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.08281047,22295 -124673,C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.40545613,5415 -124678,Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCCCC4)cc3nn1-2,0,0.48750752,3689 -124682,CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.37456787,6223 -124710,NNc1ccc(Cl)c(C(=O)O)c1,0,0.13658623,18602 -124723,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.047850143,23353 -124775,O=C(CCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.41124195,5269 -124796,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1,0,0.6289686,1802 -124803,CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1,0,0.82222104,305 -124819,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.096915364,21474 -124831,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.296169,8888 -124871,O=C(CSc1nccc(=O)[nH]1)NC1CCCc2ccccc21,0,0.16178246,16660 -124873,COc1cc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O,0,0.15890601,16878 -124880,O=C(O)c1ccc2ncsc2c1,0,0.16621852,16316 -124892,O=C(O)c1ccccc1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.41959408,5076 -124898,NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1,0,0.4714169,3954 -124901,NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.14641917,17881 -124904,CCCCNC(=S)N/N=C/c1cccc(OCC)c1O,0,0.27761024,9686 -124909,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1cc(Cl)ccc1C)C(=O)N1CCOCC1,0,0.5455553,2777 -124931,COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1,0,0.09282529,21730 -124948,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC,0,0.5949779,2189 -124954,O=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1Cc1ccccc1,0,0.40287614,5479 -124965,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)cc1,0,0.7266541,863 -124988,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1,0,0.60203975,2078 -124994,Cc1ccsc1/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S,0,0.70357156,1044 -125003,COc1cc(/C=C2\SC(=Nc3cccnc3)NC2=O)cc(OC)c1OC,1,0.8181222,318 -125007,CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O,0,0.7856884,511 -125014,CCCCOc1ncnc2c1[nH]c1ccc(C)cc12,0,0.35434532,6820 -125056,Cc1ccc(NC(c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1,0,0.7058115,1026 -125063,C/C(=N\NC(=O)c1ccccc1O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.33673814,7385 -125064,CCCC1Cc2nc(Cl)c(C#N)cc2CO1,0,0.41713366,5144 -125069,CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1,0,0.5637042,2557 -125075,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)nc21,0,0.086907275,22096 -125097,Cc1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n[nH]1,0,0.49489483,3551 -125117,Cc1ccccc1NC(=O)CC1SC(=Nc2ccc(O)cc2)NC1=O,0,0.36652172,6468 -125134,NC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O,0,0.13724086,18558 -125160,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,1,0.68318105,1217 -125170,COc1ccccc1N1C(=S)NC2CS(=O)(=O)CC21,0,0.15320472,17330 -125186,Cc1[nH][nH]c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH][nH]c1=O,0,0.5000356,3434 -125223,COc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.3092579,8391 -125227,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.17437497,15712 -125234,Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)sc2n1,0,0.8631996,173 -125255,C/C(=N\NC(=O)Cc1cccn1C)c1ccc([N+](=O)[O-])cc1,0,0.1960343,14230 -125274,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O,0,0.35147816,6918 -125287,O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl,0,0.67351615,1309 -125315,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@@H]3C2=O)cc1,0,0.1257431,19387 -125342,Cc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)o1,0,0.13848676,18460 -125349,Nc1nnn(CC(=O)N/N=C/c2ccccc2Cl)n1,0,0.16352324,16537 -125354,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(O)cc1,0,0.13706625,18572 -125366,NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.639319,1684 -125373,Fc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1,0,0.66415614,1405 -125390,O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.18590745,14950 -125402,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)n[nH]1,0,0.8029018,411 -125408,COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccccc3)n2)cc1Br,0,0.86444837,167 -125420,C=CCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.8143267,343 -125421,Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1,0,0.105701886,20862 -125448,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.5015752,3400 -125453,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c([N+](=O)[O-])cc1OC,0,0.49529973,3535 -125455,COc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc([N+](=O)[O-])c1O,0,0.66894937,1361 -125501,CC1(C)SC(=S)N(c2ccccc2)C1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1,0,0.695161,1101 -125503,O=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)cc1,0,0.2846589,9357 -125508,COc1ccc(CCN(C)CC(=O)Nc2cc(C)nc3ccccc23)cc1OC,0,0.37949657,6083 -125509,O=c1c(/C=N/O)coc2ccc(Cl)cc12,0,0.49701905,3504 -125517,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/CCC(=O)O)c2ccccc2)cc1,0,0.13667539,18600 -125518,O=C(O)CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.12366418,19551 -125537,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3Cl)n2)cc1,0,0.88760054,94 -125541,Cc1cc(C)cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.25656426,10672 -125552,COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2c1,0,0.15317966,17331 -125571,Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1,0,0.2014253,13824 -125574,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,0,0.29229543,9028 -125599,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1,0,0.44779384,4457 -125608,Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3cccnc3)ccc12,0,0.8662993,160 -125610,COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O,0,0.13982724,18355 -125624,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cnccn1,0,0.28995323,9127 -125629,O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1C=NC(CO)(CO)CO,0,0.5476338,2749 -125638,CCS(=O)(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl,0,0.60819083,2008 -125640,C/C(=N/NC(=O)CC(=O)N/N=C(\C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.21239778,13118 -125645,COc1ccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c(OC)c1,0,0.49114287,3621 -125646,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1C,0,0.68866676,1164 -125657,O=C1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C(=N\N=C\c2ccco2)N1,0,0.4337793,4735 -125674,CCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O,0,0.32783055,7692 -125678,COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.48147577,3786 -125695,CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1,0,0.12215186,19655 -125700,Cn1ccnc1/C(=N\NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1,0,0.37277195,6272 -125717,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.14011307,18331 -125742,CNC(=S)N/N=C/c1ccccc1OCC(=O)O,0,0.22692496,12209 -125745,Cc1cccc(N/N=C/c2ccc(O)c(O)c2O)c1,0,0.77297133,564 -125762,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)O)cc1OC,0,0.1630487,16576 -125780,NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.33862674,7324 -125782,Cc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.063632354,23068 -125834,O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.23387167,11810 -125835,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.329805,7622 -125842,CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.18819655,14782 -125862,O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21633077,12865 -125886,Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1,0,0.5877105,2283 -125912,COC(=O)N/N=C(\CCC(=O)O)c1cccs1,0,0.12743452,19267 -125960,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(C)ccc3C)c(C)o2)c1,0,0.22976883,12056 -125995,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1ccccc1OC,0,0.6249194,1841 -126008,COc1ccc(N2CCN(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1,0,0.11909,19896 -126010,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(SC)c2)c1N,0,0.38929978,5834 -126015,Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)C4CCCO4)cc3)CC2C)c1,0,0.1740729,15738 -126022,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1,0,0.25274065,10854 -126028,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.23646097,11666 -126055,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.13269989,18895 -126060,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c1,0,0.27145666,9962 -126062,CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O,0,0.17229064,15857 -126067,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccccc2)s1,0,0.45269254,4355 -126069,CCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC,0,0.5719051,2459 -126213,COc1ccccc1CNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1,0,0.40497014,5430 -126218,O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1,0,0.4949274,3546 -126221,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.17389783,15747 -126228,COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2,0,0.15977813,16817 -126229,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1,0,0.097406514,21433 -126232,O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc2c(c1)OCCO2,0,0.22749135,12176 -126239,COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.31455413,8176 -126260,CCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.4359334,4694 -126273,COc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1OC,0,0.094176985,21646 -126286,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.50195456,3398 -126333,C=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.47312358,3925 -126335,CCOc1ccc(OCC)c(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)c1,0,0.34438187,7140 -126345,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nn(C)c1C,0,0.28902185,9169 -126346,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN(C)c1ccccc1)cn2C,0,0.23464255,11775 -126382,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(N2CCN(C)CC2)cc1,0,0.21723424,12810 -126395,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.42378607,4965 -126457,c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.4082862,5343 -126465,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.7113593,980 -126471,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,0,0.48608842,3718 -126488,CCC(C)C(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1,0,0.2014337,13823 -126497,O=C(NC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.16007397,16786 -126518,O=C(NC1CC1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.475492,3887 -126519,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C)[C@H]1CCCO,0,0.18425906,15047 -126529,Oc1ccc(C[C@@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.62940824,1799 -126533,CC1C2Cn3c(nc4ccccc43)C1N(C(C)C)O2,0,0.40598688,5403 -126547,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.14577086,17921 -126590,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,0,0.4800914,3814 -126603,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,0,0.37568924,6187 -126606,C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C[C@H]12,1,0.83219683,263 -126622,COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC,0,0.3264113,7749 -126627,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1,0,0.26367673,10331 -126638,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1,0,0.2330069,11874 -126679,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O,0,0.1365305,18604 -126692,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CC(C)C,0,0.19418791,14373 -126710,COc1ccc(CN2C=C3C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1,0,0.44197044,4567 -126724,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)CO)C=C2C1=O,0,0.11753992,20009 -126727,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1,0,0.42909184,4854 -126728,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1,0,0.2298805,12053 -126731,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1,0,0.3523171,6883 -126747,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC(C)C,0,0.13393319,18812 -126752,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.16239148,16617 -126755,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.31222615,8278 -126775,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.2732691,9877 -126798,C=CCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.35425568,6828 -126821,COc1cc(NC(=O)c2nccnc2N)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.6813268,1232 -126829,COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.79683256,445 -126841,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc(-c2ccncc2)n1,0,0.76650995,608 -126842,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.8524117,200 -126853,O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1,1,0.8388447,243 -126866,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1C(=O)O,0,0.48023728,3809 -126876,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-],0,0.20791355,13369 -126880,N/C(=N\N=C\c1cccc([N+](=O)[O-])c1)c1nonc1N,0,0.40726325,5365 -126917,O=S(=O)(Cc1ccccc1Cl)c1ncn[nH]1,0,0.4180369,5124 -126925,COc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1,0,0.16141193,16689 -126927,CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCC(N)=O,0,0.17318934,15795 -126943,COc1ccc2c(c1)c(/C=N/Nc1ccc(C(=O)O)cc1)c(C)n2C,0,0.5904955,2236 -126953,COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O,0,0.7184723,939 -126977,Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc32)cc1,0,0.741996,765 -126993,O=C(N/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccccc1,0,0.37500578,6209 -126996,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Br)cc2)o1,0,0.50592995,3334 -127032,N#CC(=C=[N-])C1=C(C#N)C(c2cccs2)C([n+]2ccccc2)C(O)(c2ccccc2)N1,0,0.48666006,3703 -127051,O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.64757496,1592 -127066,CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2,0,0.12369337,19548 -127074,CN(C)c1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.6029299,2065 -127101,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1,0,0.25994983,10504 -127111,Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1,0,0.74202925,763 -127125,NC(=S)N/N=C/c1coc2ccc(F)cc2c1=O,0,0.41854408,5112 -127131,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.4444711,4520 -127134,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.2190504,12684 -127136,O=S1(=O)C[C@@H]2N=C(N/N=C/c3ccccc3)S[C@@H]2C1,0,0.33217457,7550 -127146,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c(O)c1C,0,0.65247816,1533 -127160,O=C(CN1C(=O)c2ccccc2C1=O)Nc1nccs1,0,0.13983448,18354 -127166,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)cc21,0,0.18011154,15315 -127177,COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1,0,0.59710705,2150 -127183,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.4527648,4351 -127200,COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.18705027,14879 -127228,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1,0,0.2194805,12657 -127233,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1,0,0.5001749,3424 -127246,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.49734414,3490 -127253,CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCC1,0,0.22157566,12535 -127258,COCCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.055249717,23247 -127263,CC(C)Oc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1,0,0.20110239,13850 -127280,COc1cccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cccnc2)c1,0,0.13323078,18861 -127289,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.21997514,12637 -127293,CCOc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1,0,0.32141623,7937 -127308,CC(C)CNC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.1254061,19422 -127315,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccccc1)C2=O,0,0.43918806,4628 -127328,CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21,0,0.41753262,5138 -127349,COc1cccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c1,0,0.47986794,3818 -127383,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.10676463,20784 -127415,CNc1nc(NC#N)nc(SC)n1,0,0.34372866,7165 -127426,CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O,0,0.64498186,1624 -127443,Cc1ccc2[nH]c3c(Cl)ncnc3c2c1,0,0.483238,3751 -127497,O=C(O)/C=C\C(=O)Nc1ccc(F)c(F)c1F,0,0.2799516,9571 -127511,Cc1nc(CSc2n[nH]c(=O)n2-c2cccc(F)c2)cs1,0,0.130979,19033 -127526,CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1,1,0.82229453,304 -127532,Clc1ccc(-n2nnnc2-c2cnc3ccccc3c2-c2ccccc2)cc1,0,0.86687183,155 -127545,Cc1ccc2oc(=O)n(CC(=O)c3ccc(F)cc3)c2c1,0,0.3228321,7877 -127550,COc1ccccc1N1CCN(C(=O)c2cc(C(C)(C)C)oc2C)CC1,0,0.5805095,2360 -127566,Cc1cccc(NNC(=O)C2CCC2)c1,0,0.15354775,17305 -127567,CCCc1c(C(=O)NNc2ccccc2OC)cnn1-c1ccccc1,0,0.43618006,4691 -127575,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2F)c1,0,0.1215482,19702 -127628,O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(F)cc1,0,0.37501973,6206 -127630,O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.28021523,9553 -127641,CCOC(=O)C1CCCN(C(=O)Nc2c(-c3ccccc3)noc2C)C1,0,0.102724075,21082 -127647,COc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1,0,0.1536581,17294 -127659,CC1=NCCN1CCNC(=O)Nc1ccc(F)cc1,0,0.09735561,21438 -127664,CC(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(Cl)cc1,0,0.21597636,12887 -127665,CNC(=O)Nc1cccc(-c2ccnc(C)n2)c1,0,0.27611881,9750 -127686,COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1N,0,0.2802346,9551 -127733,COc1cccc(-c2nc(N)nc(SC)c2C#N)c1,0,0.76721925,605 -127735,CSc1nc(N)n2nc(C(C)(C)C)cc2n1,0,0.34683168,7070 -127736,CSc1nc2cc(C)nn2c(-c2ccccc2)c1C#N,0,0.60109633,2090 -127740,CCCCNC(=O)Nc1ccc(C2SCCS2)cc1,0,0.1716476,15908 -127742,CCN/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1,0,0.48167914,3783 -127768,O=C(NNc1cc(Cl)ccc1Cl)C1CCC1,0,0.17266043,15834 -127787,CC(C)(C)c1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,0,0.64845043,1583 -127807,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1,0,0.072449096,22771 -127820,COc1ccccc1NC(=O)NCCN1CCNC1=O,0,0.078414045,22480 -127831,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1,0,0.6693055,1356 -127838,Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1C,0,0.1787645,15416 -127846,COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cn1,0,0.40922913,5314 -127859,CCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.25177044,10893 -127861,CSc1n[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.20245102,13757 -127901,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1cc(Cl)cc(Cl)c1,0,0.70108277,1060 -127906,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,1,0.8665689,156 -127917,CCN(CC)C(=O)CSc1nnc2nnc3cc(C)ccc3n12,0,0.09705261,21462 -127930,CSCCn1c(C(C)(C)C)cc(C(=O)O)c1C,0,0.21499668,12946 -127934,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1,0,0.20718637,13418 -127948,O=C(NNc1c(Cl)cncc1Cl)c1cccs1,0,0.42822555,4877 -127964,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1,0,0.16859786,16145 -127986,COc1ccc(OCC(O)CNC(=O)c2ccccc2)cc1,0,0.17881158,15413 -127990,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1C,0,0.64207715,1649 -127992,COc1ccc(OCC(O)CNC(=O)Nc2cc(F)ccc2C)cc1,0,0.2858751,9305 -127994,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.23057124,12020 -127996,Cc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1,0,0.19461748,14340 -128009,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)NC(C)(C)C,0,0.4783403,3843 -128016,CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,1,0.36121836,6605 -128018,Cc1cc(=O)[nH]c2c1c(C)nn2C(C)(C)C,0,0.33488616,7451 -128047,CC(=O)CC(c1ccccc1[N+](=O)[O-])c1c(O)c2ccccc2oc1=O,0,0.48672962,3701 -128060,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1,0,0.32353976,7853 -128077,CC(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1,0,0.13939585,18387 -128079,O=[N+]([O-])c1ccc(N2CCCC2)nc1,0,0.22223993,12487 -128084,COc1ccc(C2c3ccsc3CCN2C(C)=O)cc1,0,0.29061854,9097 -128092,CCNC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1,0,0.25386932,10799 -128095,Oc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br,0,0.37445334,6226 -128133,CC(C)(C)c1nc(N)nc(=O)[nH]1,0,0.28212762,9474 -128139,NNC(=O)Cc1csc(-c2ccccc2)n1,0,0.25308883,10842 -128146,Cc1nn(-c2ccccc2)c(C)c1C(=O)NNC(=O)C(F)(F)F,0,0.1872126,14862 -128148,FC(F)(F)c1ccccc1NC(=S)N1CCCC1,0,0.17706619,15523 -128155,Cc1cc(C)n(-c2ncccc2[N+](=O)[O-])n1,0,0.12194996,19669 -128170,CC(C)(C)NC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.37375143,6244 -128210,Clc1cccc(N=NN2CCOCC2)c1Cl,0,0.16883162,16132 -128222,Cc1ccc(NC(=S)Nc2ccccn2)cc1C,0,0.2806849,9528 -128225,Clc1cccc(-c2csc(Nc3cccnc3)n2)c1,0,0.50422084,3363 -128238,COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F)cc1,0,0.668342,1370 -128241,Cc1c2n(c3ccccc13)CC/C2=N\O,0,0.35664293,6751 -128247,N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N,0,0.53388244,2939 -128273,COc1ccc(Br)c(C(=O)Nc2ccc(F)cc2)c1,0,0.4167579,5150 -128281,COC(=O)c1c(C(C)=O)c(C)n(C)c1C,0,0.21705112,12822 -128283,COC(=O)/C(C(=N)c1c(F)cccc1Cl)=C(\C)O,0,0.20327044,13690 -128301,CCOC(=O)N1CCN(c2ccccc2OC)CC1,0,0.20105378,13857 -128311,COC(=O)Cc1cccc2c(=O)c3ccccc3oc12,0,0.35239643,6881 -128315,COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1,0,0.422982,4989 -128335,C/C(=N/OC(=O)c1ccccc1)c1oc(C)nc1C,0,0.13741927,18542 -128341,Cn1c(=O)c(Sc2ccccc2)c(O)c2ccccc21,0,0.5404638,2833 -128409,Cc1ccc2ncnc(Oc3ncccc3[N+](=O)[O-])c2c1,0,0.55157983,2696 -128429,O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1ccccc1,0,0.688824,1163 -128434,CN(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F,0,0.25599837,10693 -128451,Cc1onc(-c2ccccc2)c1NC(=O)N(CCC#N)Cc1ccccc1,0,0.34064874,7259 -128453,COC(=O)c1c(C)cc(C)c2c1CC(C)(C)C2=O,0,0.32502633,7801 -128480,CCOC(=O)c1sc(Nc2cccc(Cl)c2)nc1C,0,0.5564088,2635 -128483,CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1,0,0.4517044,4380 -128503,CC1(C)CC(=O)C(N=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])=C(O)C1,0,0.43063712,4823 -128509,CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1,0,0.18600371,14942 -128532,CSc1cccc(NC(N)=S)c1,0,0.23350643,11833 -128548,CNC(=S)N/N=C/c1c(C)cccc1Cl,0,0.31620818,8104 -128569,CNNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.33019295,7612 -128570,CNC(=S)NNC(=O)c1ccccc1Cl,0,0.22164765,12529 -128584,CCOC(=O)C1CCN(C(=S)NC2CC3C=CC2C3)CC1,0,0.12451427,19486 -128598,COc1ccc(-c2c(C#N)sc(C(N)=O)c2-c2ccc(OC)cc2)cc1,0,0.8555036,192 -128601,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,0,0.34657025,7076 -128613,COCCOc1cc(COC)nc(-c2cccc(C)c2)n1,0,0.35069782,6945 -128615,COCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1,0,0.43973175,4617 -128639,Cc1oc(C(N)=O)nc1-c1ccccc1,0,0.17507838,15655 -128642,FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2Cl)c1,0,0.83166474,265 -128649,OCCNC(=S)Nc1cccc(Cl)c1Cl,0,0.26566368,10227 -128652,CN(C(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.51223797,3248 -128657,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccccc1Cl,0,0.19194268,14529 -128662,Clc1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.09734214,21441 -128671,COc1ccc(C(C)=O)cc1CSc1ccccn1,0,0.22141238,12544 -128674,S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1,1,0.43808776,4650 -128676,C/C(=N\NC(N)=O)c1c(F)cccc1F,0,0.11847386,19944 -128679,C=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.13444145,18783 -128684,CC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)n[nH]1,0,0.17049874,15984 -128687,Cc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1,0,0.447577,4461 -128691,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccn1,0,0.4295031,4845 -128696,CC(C)(C)n1cnnc1Sc1ccc([N+](=O)[O-])cn1,0,0.175907,15599 -128703,C=CCSc1nc(C)cc(C(=O)OCC)c1C#N,0,0.25767428,10606 -128705,NNC(=O)CSCc1nc(-c2ccc(Cl)cc2)cs1,0,0.34900776,7005 -128724,Cc1ccc(CC(=O)c2ccc(Cl)cc2)cc1,0,0.49208763,3605 -128727,CC(C)(C)NC(=O)c1ccc2c(c1)CCO2,0,0.13011472,19097 -128732,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12,0,0.18537322,14990 -128736,COC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F,0,0.2662098,10198 -128741,CC(O)[C@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2,0,0.38840765,5860 -128743,O=C1NC[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O,0,0.19607997,14227 -128764,CC(O)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.21526349,12931 -128771,O=C1NC[C@H](Cc2ccccc2)N(CCc2cccc(F)c2)C1=O,0,0.25000033,10983 -128795,CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1conc1-2,0,0.35530147,6782 -128796,O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.62486374,1842 -128798,Cc1nn(-c2ccccc2)nc1C(N)=O,0,0.11696732,20059 -128822,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1cccnc1,0,0.35218918,6890 -128838,NCCCC[C@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2,0,0.29416037,8963 -128839,CC(=O)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1,0,0.32865524,7666 -128870,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.34497207,7117 -128888,O=C(CN1CCc2ccccc21)NN1CC(=O)N(c2ccccc2)CC1=O,0,0.12704471,19296 -128928,COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)n1C,0,0.15699457,17030 -128940,O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1cc(Cl)ccc1Cl,0,0.4871371,3695 -128943,CCC(C)[C@H]1CNC(=O)C(=O)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.26553804,10236 -128950,O=C(NCc1ccc2c(c1)OCO2)c1sccc1Br,0,0.21141227,13162 -128954,CCn1c(-c2cc(-c3ccccc3)sc2N)n[nH]c1=S,0,0.6341508,1751 -128955,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1,0,0.15763813,16977 -128971,O=C(Nc1ccccc1)NC1CCCCNC1=O,0,0.121239826,19727 -128982,CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl,0,0.53631335,2898 -128993,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1,0,0.6988793,1077 -128995,Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccccc1C)CC(=O)N3,0,0.6011186,2089 -129009,Cc1cc(Cl)ccc1NNC(=O)CCc1ccccc1,0,0.34373105,7164 -129025,O=C1Nc2ccccc2C1Cc1ccccn1,0,0.2096907,13263 -129043,S=c1[nH]nc(CSCCOc2ccc(Cl)cc2Cl)o1,0,0.38787025,5873 -129047,CS(=O)(=O)CCSc1ncccc1C(=O)NCc1cccs1,0,0.14668241,17861 -129052,Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1,0,0.76629674,609 -129073,Cc1ccc2oc(=O)n(CC(=O)N3CCOCC3)c2c1,0,0.07385764,22696 -129077,O=C(Nc1ccccc1)N1CCCN(Cc2c(F)cccc2Cl)CC1,0,0.27249953,9910 -129084,CC(C)(C)OC(=O)NCCNC(=O)c1cccs1,0,0.15059455,17537 -129104,Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc(-c3ccccc3)ns2)CC1,0,0.6737919,1307 -129130,C#CCO[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO,0,0.11771685,19996 -129150,Cc1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1,0,0.41571,5171 -129167,Cc1nnsc1C(=O)NNc1ccc(C(C)C)cc1,0,0.3969905,5615 -129181,Cc1cnc(NS(=O)(=O)c2ccccc2)c(Br)c1,0,0.23541416,11729 -129187,O=C(O)/C=C/C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.20784712,13374 -129188,CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C)cc1,1,0.5576764,2621 -129190,CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(C)cc(Cl)cc2C)CC1,0,0.72443515,887 -129198,CCOC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC,0,0.33487004,7453 -129200,CN(C)c1cc(-c2ccc(F)cc2)oc(=O)c1Cl,0,0.58779186,2280 -129204,CSCC(=O)Nc1ccc(F)c(Cl)c1,0,0.20207086,13776 -129211,N#Cc1c(F)cccc1N1CCC(C#N)CC1,0,0.24390496,11287 -129221,O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc(Cl)cc1,0,0.421822,5014 -129239,COC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.18753198,14832 -129244,Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(Cl)cc1,0,0.2919981,9039 -129258,Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)cs2)cc1,0,0.21763815,12784 -129264,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1,0,0.3204317,7965 -129275,Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.40553376,5413 -129281,O=C(c1ccco1)N1CCN(CCOc2ccccc2)CC1,0,0.17627509,15574 -129296,COC(=O)c1c(C(=O)OC)c2n(c1C)CCS2,0,0.18971875,14680 -129300,CSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1,0,0.3435311,7174 -129319,CN(C)c1cccc(N(C)C)c1CNC(=O)C(C)(C)C,0,0.2330675,11866 -129347,O=c1cc(CO)[nH]cc1OCc1ccccc1,0,0.32893467,7652 -129357,COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1,0,0.61306036,1957 -129375,CN(C)c1cccc2c1c(NC(=O)Nc1ccc(Cl)cc1Cl)nn2C,0,0.5238635,3079 -129403,CC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1,0,0.34547207,7103 -129406,COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1,0,0.3607757,6628 -129422,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C(C)(C)C)oc1C,0,0.5178262,3166 -129430,COc1ccc(C2CC(=O)c3cc(OC)c(OC)cc32)cc1OC,0,0.490969,3628 -129434,Cc1c(/C=N/O)sc2ccccc12,0,0.56957245,2482 -129440,CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccccc1,0,0.50809944,3314 -129443,O=C(NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1,0,0.44852188,4440 -129449,CCOC(=O)c1nc(-c2ccccc2)sc1C(C)=O,0,0.30289996,8648 -129454,COC(=O)C1=C(Nc2cc(Cl)cc(Cl)c2)CSC1,0,0.43120992,4805 -129495,COCCCNC(=S)Nc1cc(C)c(C)cc1C,0,0.25910938,10538 -129503,CCN(CC)C(=S)Oc1c(Cl)cccc1Cl,0,0.22996137,12048 -129509,COc1ccc(Cl)cc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1,0,0.130512,19072 -129554,CCCCNC(=O)c1cc2cc(CC)ccc2[nH]1,0,0.2336152,11828 -129557,Cc1nc2ccc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)cc2o1,0,0.6961425,1091 -129582,O=C(COc1ncnc2cc(Cl)ccc12)c1ccc2c(c1)OCCO2,0,0.6425225,1641 -129585,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccccc1,0,0.767581,602 -129589,NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1,0,0.36520165,6502 -129599,COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C,0,0.16578078,16350 -129603,CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC,0,0.4052474,5422 -129604,CO/N=C1\CCCc2c(C(=O)NN)sc(SC)c21,1,0.58318025,2330 -129605,CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1cccc(Cl)c1,0,0.5154161,3207 -129614,CCOC(=O)c1cc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)on1,0,0.51280016,3244 -129618,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2cccnc2)nc1,0,0.45757204,4236 -129623,COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC,0,0.4315205,4796 -129642,Nc1ncnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,0,0.48897463,3662 -129649,COc1c(Cl)cccc1-c1cn2ccccc2n1,0,0.55613,2641 -129672,Cc1nc2c(=O)n(-c3ccc(F)cc3F)nc(C)c2s1,0,0.3184191,8033 -129676,CN=C(C)/C(C(=O)OC)=C(/O)c1ccccc1F,0,0.2076801,13388 -129684,Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2Cl)n1,0,0.8025639,412 -129707,c1ccc(-c2nnc(-c3ccccn3)c(-c3ccccn3)n2)nc1,0,0.5340345,2934 -129709,Cc1cc(C)c(NC(=S)NC(CO)(CO)CO)c(C)c1,0,0.30061275,8732 -129757,CN(C)CCCN=C(NO)c1ccc(Cl)cc1Cl,0,0.29591727,8903 -129760,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCO2,0,0.5444821,2794 -129763,Cc1oc(-c2ccccc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.45713234,4248 -129769,COC(=O)/C(C(=N)c1ccccc1Cl)=C(\C)O,0,0.20252462,13751 -129784,Cc1ccc(-c2noc(-c3c(C)noc3C)n2)cc1,0,0.3972625,5611 -129792,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,0,0.64223886,1645 -129794,COc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.71912843,930 -129797,O=C(NC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)cc1,0,0.36442694,6525 -129805,CNC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.6932191,1122 -129806,CNc1nnc(C(F)(F)F)s1,0,0.4013423,5511 -129817,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)c1ccc([N+](=O)[O-])cn1,0,0.45138732,4387 -129833,N#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1,0,0.06433311,23045 -129861,CCOC(=O)CSc1nnc(-c2ccc3ncccc3c2)n1C,0,0.14658365,17868 -129877,COC(OC)c1ccnc(SCc2ccccc2Cl)n1,0,0.1780381,15464 -129889,Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccccc3)sc2n1,1,0.88616014,99 -129909,COc1cccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3C)c2=O)c1,0,0.31793368,8044 -129930,CCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-],0,0.28585893,9306 -129957,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1,0,0.63096434,1786 -129964,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3-n3cccc3)CC2)cc1,0,0.43367344,4741 -129984,CC(=O)/C(N=Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)=C(\C)O,0,0.26841503,10098 -129997,Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c12,0,0.6401172,1674 -130001,Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.23547116,11724 -130004,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.28510994,9337 -130005,Cc1nc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cs1,0,0.1411058,18257 -130012,Cc1ccc(-n2c(CC#N)n[nH]c2=S)c(C)c1,0,0.3154921,8137 -130032,COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.55486387,2662 -130062,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O,0,0.14590855,17910 -130069,COc1cccc(SCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.19655749,14189 -130071,CC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.16970132,16066 -130088,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl,0,0.23699959,11638 -130098,COC(=O)c1sccc1NC(=O)c1cccs1,0,0.21005163,13244 -130106,COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1,0,0.34872958,7010 -130110,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O,1,0.5844784,2318 -130115,COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)oc2C(F)(F)F)ccc1N1CCOCC1,0,0.6824109,1225 -130117,COc1ccc(-c2ccnc(-c3ccncc3)n2)cc1,0,0.5318831,2971 -130151,CN(C)/C=C(\C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1,0,0.55540586,2652 -130156,CSc1ncc(-c2ccc(Cl)cc2)[nH]1,0,0.35976064,6657 -130158,FC(F)(F)c1cccc(Nc2cc(-c3ccccc3)nc3ncnn23)c1,0,0.74646074,732 -130161,Cc1ccc2nc(C)c3c(c2c1)SCC3,0,0.5100195,3277 -130174,CC(C)(C)C(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.1740805,15734 -130202,NC(=O)c1ccccc1Br,0,0.21854612,12729 -130205,CC(=O)c1csc(CS(=O)(=O)c2ccccn2)n1,0,0.34421602,7151 -130223,CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1,0,0.4800076,3816 -130230,CCOC(=O)c1cn2nc(Oc3ccc(NC(C)=O)cc3)ccc2n1,0,0.2813236,9497 -130242,CCC(=O)N1CCCc2ccccc21,0,0.24580011,11190 -130245,O=c1c2ccccc2nnn1-c1ccc(Br)cc1,0,0.33968532,7290 -130278,O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCCCC1,0,0.6510847,1551 -130280,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1csc(-c2cccnc2)n1,0,0.4966006,3514 -130290,CCOC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(F)cc1,0,0.2192547,12671 -130292,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1,0,0.2536434,10811 -130307,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1,0,0.3717822,6299 -130311,CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12,0,0.63497365,1744 -130321,Cc1nn(CC(=O)NN)c(C)c1Br,0,0.22773132,12164 -130340,Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12,0,0.2702875,10010 -130405,N#CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.21093008,13186 -130407,O=C(NNc1c(Cl)cccc1Cl)c1ccno1,0,0.2585972,10560 -130412,CCOc1ncnc2c1sc1nc(C)cc(C)c12,0,0.5193969,3146 -130424,Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2cccc(Cl)c2)c1C,0,0.54802245,2742 -130428,COc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cn1,0,0.3460751,7094 -130429,Cc1onc(-c2ccccc2)c1-c1ccnn1C(=O)NC(C)C,0,0.22621788,12268 -130430,CCOC(=O)N1CCc2c(sc(N)c2C#N)C1,0,0.3757745,6186 -130453,CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.6719168,1331 -130455,Cn1nc2sc3ccccc3n2c(=O)c1=O,0,0.1670866,16248 -130463,CCOC(=O)c1csc(COc2ccc(OC)cc2)n1,0,0.30973336,8375 -130490,FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1,0,0.18241332,15163 -130498,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1ccc(Cl)cc1,0,0.43165943,4791 -130536,Cc1oc2ccccc2c1CNC(=O)N(C)C,0,0.18054606,15294 -130537,Cc1oc2ccccc2c1CC(=O)NCCCN(C)C,0,0.1795972,15362 -130543,O=C(Nc1ccccc1)Nc1ccc(Oc2cccnc2)nc1,0,0.2932921,8991 -130544,O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F,0,0.17738102,15498 -130552,CC1CC(=O)N(c2ccc(Br)cc2)C(=O)C1,0,0.25796953,10591 -130559,CCN(CC)c1ncc(C#N)c(N)n1,0,0.34468272,7132 -130600,O=C(Nc1ccc(F)cc1F)Nc1sccc1-c1nc2ccccc2s1,0,0.8654398,163 -130604,C/C(=N\O)C(C)(C)Nc1cccc(F)c1,0,0.22793724,12151 -130605,Cc1ccc2cc(NC(=O)c3cccc(F)c3)ccc2n1,0,0.55260724,2686 -130655,O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1,0,0.39676008,5620 -130658,CN(C)/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1,0,0.48988125,3646 -130663,O=S(=O)(Cc1ccc(Cl)cc1)C1CCCCC1O,0,0.25886577,10551 -130675,Cc1ccc(Cl)cc1NC(C#N)c1ccccc1,0,0.52454907,3073 -130684,Cc1ccc(-n2nc(C)c3c(C)onc3c2=O)cc1,0,0.28641254,9288 -130688,NNC(=O)c1ccc(-c2ccccc2F)cc1,0,0.30528218,8544 -130697,COC(=O)CSc1ncnc2c(C)csc12,0,0.26550272,10239 -130713,O=C1NCCN1CCN1C(=O)c2ccccc2NC1c1ccccc1,0,0.1743644,15714 -130734,CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1,0,0.31788233,8050 -130755,CNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.097733326,21418 -130776,Cc1ccc(N2C(=O)CC(Sc3cccs3)C2=O)cc1,0,0.31325492,8234 -130832,Cc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1C,0,0.6230525,1859 -130845,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccsc1,0,0.3950549,5673 -130869,CC(C)(C)NC(=O)NCc1ccco1,0,0.14252573,18150 -130898,CCOC(=O)CSc1n[nH]c(=S)s1,0,0.16677739,16270 -130899,O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-],0,0.36471704,6516 -130904,Cc1ccc(NC(=O)Cc2ncon2)cc1Cl,0,0.2897377,9133 -130905,OCC1C2c3ccccc3C(c3ccccc32)C1CO,0,0.72949684,842 -130924,O=C1NCCN1CCNS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.08473899,22214 -130926,O=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1,0,0.19735529,14125 -130930,Cn1nccc1NC(=O)CSCC(=O)O,1,0.11698443,20055 -130933,CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1,0,0.68854827,1167 -130937,CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1,0,0.4109378,5277 -130938,O=C1CNC(=S)N1CCc1ccc(Cl)cc1,0,0.20001085,13944 -130948,Cc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,0,0.48370558,3743 -130971,Cc1ccc(CN2C(=O)CSC2c2cccnc2)cc1,0,0.2341695,11798 -130975,S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1,1,0.43029192,4825 -130986,CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.38249165,6006 -131001,Cc1cc(S(=O)(=O)Cc2noc(-c3c(C)noc3C)n2)c(C)cc1Cl,0,0.42105862,5038 -131012,Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,0,0.25259718,10859 -131055,CC(=O)NC(=O)c1cnn(-c2ccccc2)c1N,0,0.15902025,16875 -131060,Cc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1,0,0.14753297,17788 -131069,CC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.1394805,18379 -131079,O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1,0,0.50129265,3406 -131080,O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(F)cc1F,0,0.44833606,4443 -131089,CCOc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.26423693,10306 -131094,O=C(NC(=O)c1cnccc1C(F)(F)F)Nc1ccccc1,0,0.17031197,16002 -131172,COC(=O)c1cc2cc(Cl)ccc2nc1SC,0,0.45653537,4267 -131194,O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc2nonc12,0,0.3076792,8453 -131210,CN(C)c1ncnc(N(C)C)c1[N+](=O)[O-],0,0.2441724,11277 -131211,CCCCC#Cc1cncc(C(=O)N/N=C/c2ccccc2)c1,0,0.38059655,6058 -131216,CCCC1c2ccsc2CCN1C(=S)NC,0,0.23938474,11511 -131222,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2nonc2c1,0,0.2264947,12247 -131236,O=C(Nc1ccc(Cl)cc1)OC1CN2CCC1CC2,0,0.2094272,13281 -131241,CNC(=O)c1c(C)nn(-c2ccc(F)c(Cl)c2)c1-c1cc(C)on1,0,0.40433595,5447 -131248,Cc1ccccc1S(=O)(=O)NCc1ccc(N2CCN(C)CC2)cc1,0,0.35526702,6783 -131250,COc1ccc(N=C2SCC(c3ccccc3)=NN2C)cc1,0,0.6176127,1908 -131271,N#Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.40152273,5505 -131296,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)c(C(F)(F)F)s1,0,0.37854412,6111 -131320,CCCc1cnc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc1,0,0.17375118,15757 -131335,CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.4063857,5389 -131336,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CSCC(=O)O)cc1,0,0.16383179,16512 -131338,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CC(C)(C)CC(=O)O)cc1,0,0.23011999,12042 -131339,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1,0,0.15009564,17574 -131350,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.40237907,5488 -131351,COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1C(F)(F)F,0,0.21140338,13163 -131369,Cn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1,0,0.18619356,14928 -131398,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.3843682,5958 -131403,Cc1onc(-c2ccccc2)c1NC(=O)N(CCC(=O)O)Cc1ccccc1,0,0.3391809,7310 -131404,NC(=S)Nc1ccccc1Br,0,0.23104036,11997 -131408,O=C(O)/C=C/C(=O)NCc1csc2ccccc12,0,0.0831258,22284 -131450,Cc1nc(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cn1C,0,0.32483536,7809 -131475,Cn1cnc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.14375736,18061 -131479,Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CC2C=CC1C2,1,0.7456722,738 -131533,O=C(NNS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2ncc(C(F)(F)F)cc2s1,0,0.6297499,1797 -131576,O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1Cl,0,0.16547622,16375 -131578,Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1,0,0.14020853,18321 -131600,O=C(O)c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.114641674,20251 -131607,Cc1onc(NC(=O)CSCC(=O)O)c1Br,0,0.118747115,19921 -131634,C/C(=N\O)c1cc(Cl)cc(Cl)c1O,0,0.432874,4760 -131641,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.13064587,19058 -131719,COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1,0,0.45549852,4294 -131728,COc1ccc(C(c2c(N)[nH]c(=S)[nH]c2=O)c2c(N)[nH]c(=S)[nH]c2=O)cc1,0,0.46020633,4175 -131750,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2C(=O)O)cc1,0,0.26008832,10495 -131756,Cc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2,0,0.67285633,1322 -131779,NC(=S)N/N=C1\CCSc2ccc(Cl)cc21,0,0.3037218,8616 -131805,O=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O,0,0.37263092,6278 -131871,Nc1ncnc(Nc2ccc(F)c(Cl)c2)n1,0,0.32863852,7667 -131889,Nc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccco1,0,0.21766523,12779 -131908,COC(C[C@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.19301994,14451 -131924,COC(C[C@@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.2007571,13880 -131937,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4ccccc43)C21,0,0.34216812,7221 -131950,Cc1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.27551946,9781 -131956,COC(C[C@@H](O)CC(=O)COCc1ccccc1)OC,0,0.15362063,17299 -131959,COC(C[C@@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.19301994,14452 -131974,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.39322877,5723 -131979,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)cc1,0,0.27125093,9971 -131986,CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.64509326,1621 -131997,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2C(=O)C32CC(c3ccc(Cl)cc3)=NO2)s1,0,0.6936437,1118 -132021,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4ccccc43)C21,0,0.23864366,11546 -132046,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.8648282,166 -132060,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccc5n[nH]nc5c4)c3)cc2C(F)(F)F)CC1,0,0.76604474,611 -132067,Cc1ccc(C2=NOC(C)(c3nnc(-c4ccc(Cl)cc4)o3)C2)cc1,0,0.59344923,2203 -132068,Fc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.49749067,3486 -132073,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.2855509,9319 -132080,C[C@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.11911786,19894 -132084,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1,0,0.41997403,5069 -132092,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.2818667,9479 -132094,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.3458433,7099 -132127,Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])c1,0,0.3830326,5987 -132137,COc1cc(O)c(C(CCN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.3780839,6126 -132177,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12,0,0.21831343,12742 -132185,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12,0,0.36658838,6466 -132188,COc1ccc(C(CC(=O)N2CCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.3211935,7948 -132223,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1,0,0.6017682,2082 -132226,O=c1ccn(Cc2ccccc2)cc1,0,0.282153,9473 -132243,COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC,0,0.76349413,630 -132273,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1C,0,0.77985644,529 -132297,CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.23343876,11839 -132315,CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.35492155,6793 -132320,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.40467432,5437 -132339,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1,0,0.15114066,17496 -132349,COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1,1,0.67892826,1255 -132364,COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(C)CCC2=O)cc1,0,0.32196644,7908 -132369,COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1,1,0.79891217,439 -132377,C=CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br,0,0.2890814,9164 -132385,O=P1(Oc2ccccc2)C[C@@H](O)[C@@H](O)[C@H](COCc2ccccc2)O1,0,0.34941065,6990 -132389,C=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br,0,0.5960092,2174 -132399,CC(C)C(CO)N1CCN(Cc2ccccc2)CCC1=O,0,0.1504176,17548 -132401,COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1Br,0,0.0985226,21374 -132406,C=C1CCN([C@H](C(=O)NCc2ccc(OC)cc2)C(C)C)S(=O)(=O)c2ccccc21,0,0.26097843,10445 -132429,C=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br,0,0.41328144,5229 -132434,Cc1cccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)c1,0,0.16316265,16566 -132442,C=C1CCN(C(Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21,0,0.25453925,10770 -132445,C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21,0,0.22698313,12205 -132453,CCCCCCNS(=O)(=O)c1ccccc1Br,0,0.4252439,4936 -132462,Cc1ccccc1-c1cc(=O)c2c(O)cccc2o1,0,0.6938123,1116 -132518,CC[N+](CC)(CC)CC,0,0.21858981,12725 -132560,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)c1,0,0.19518676,14298 -132578,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1,0,0.325187,7794 -132595,CN(C)C(=O)Oc1ccc[n+](C)c1,0,0.15689021,17037 -132609,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-],0,0.15775804,16966 -132617,N[C@@H]1C(O)OC(CO)C(O)C1O,0,0.3051124,8552 -132641,CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)C32,0,0.30694324,8484 -132646,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0.20031022,13914 -132681,CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O,0,0.33969823,7289 -132683,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4OC(COC5OC(C)C(O)C(O)[C@H]5O)C(O)C(O)C4O)cc3o2)cc1O,0,0.21307059,13068 -132686,CCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@]21C,0,0.11364771,20311 -132689,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.24998671,10984 -132690,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0,0.10510664,20902 -132702,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,0,0.3543315,6822 -132731,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0,0.37539306,6200 -132747,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,0,0.44489276,4507 -132782,OCC(O)C(O)C(O)CO,0,0.17956416,15366 -132788,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(C)C,0,0.78927046,481 -132792,CN(C)CCN(Cc1ccccc1)c1ccccn1,0,0.19729926,14127 -132797,Cc1cccc(C(=O)O)c1O,0,0.1107865,20515 -132818,NN=C(N)N,0,0.19493414,14323 -132826,CCCc1cc(=O)[nH]c(=S)[nH]1,0,0.17986332,15341 -132851,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,0,0.29750282,8843 -132857,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.1505907,17538 -132866,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0,0.26815888,10110 -132871,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.65148824,1546 -132874,OB(O)O,0,0.22052102,12599 -132886,NCCNCCNCCNCCN,0,0.15239699,17394 -132887,CCCOC(=O)c1ccc(O)cc1,0,0.2315341,11963 -132907,CCCCCCCCCCCCCCCCCC(=O)O,0,0.09278552,21732 -132918,Nc1ccc([As](=O)(O)O)cc1,0,0.26067483,10465 -132957,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)C(C2)N(CC2CCC2)CCC314,0,0.47750217,3856 -132985,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,0,0.2659215,10215 -133012,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.17956416,15367 -133020,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0,0.18671843,14898 -133024,N#CN,0,0.28362554,9411 -133029,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.13492285,18744 -133043,C[C@H](N)C(=O)N[C@@H](C)P(=O)(O)O,0,0.1324332,18915 -133055,NC(=S)N=Nc1ccc(NN=C(N)N)cc1,0,0.29866743,8797 -133109,CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O,0,0.20745502,13404 -133111,NC(=O)OCCCc1ccccc1,0,0.1371592,18565 -133124,O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,0,0.2703111,10009 -133144,CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O,0,0.845754,226 -133150,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,1,0.72055644,919 -133153,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.10609392,20836 -133182,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.57440686,2433 -133198,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.07878992,22467 -133223,N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.1855497,14979 -133228,CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.13222612,18932 -133239,CCCCCCCCCCCCCCCCCCCCCCO,0,0.32851848,7670 -133274,CN(C)C(=S)SC(=S)N(C)C,0,0.24231607,11354 -133278,CSCCC(N)C(=O)O,0,0.12990169,19110 -133288,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.12941915,19140 -133289,COc1ccc(/C=C/C(=O)O)cc1,0,0.12382562,19536 -133294,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0,0.3042362,8594 -133303,CC(C)[C@@H](N)C(=O)O,0,0.19366291,14419 -133307,CC12C=CC(=O)C=C1[C@@H](F)CC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CO,0,0.21918537,12675 -133311,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,1,0.68393207,1213 -133334,CC=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1,0,0.46090534,4157 -133336,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0,0.21310069,13067 -133341,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,0,0.09204623,21785 -133353,CC(=O)NC(=O)c1ccccc1O,0,0.18247095,15160 -133356,NC(CS)C(=O)O,0,0.22695173,12207 -133364,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0,0.1717011,15904 -133379,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,0,0.436876,4671 -133394,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.26894647,10078 -133407,CCNC(=O)NCc1cccc(Cl)c1,0,0.22253649,12473 -133417,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0,0.31068757,8341 -133422,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.651637,1545 -133430,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,0,0.09060545,21881 -133449,Clc1ccc2nsnc2c1NC1=NCCN1,0,0.4233479,4978 -133450,CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,0,0.17601173,15591 -133465,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,1,0.80941784,371 -133484,O=C(Nc1ccc(O)cc1)c1ccccc1O,0,0.3708036,6332 -133487,Oc1ccc(Cl)c2c1CCC2,0,0.3367985,7381 -133504,CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.28175062,9481 -133507,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0,0.3373579,7362 -133510,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,0,0.3527091,6876 -133521,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.15530941,17160 -133539,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,0,0.12833773,19205 -133548,CC(=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,0,0.5029303,3385 -133554,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0,0.20928107,13286 -133569,O=[Bi]OC(=O)O[Bi]=O,0,0.19570418,14248 -133571,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0,0.22322036,12434 -133578,C#CC(C)(O)CC,0,0.26052228,10471 -133599,NC(=O)CCCCC1CCSS1,0,0.08788444,22038 -133608,O=C(/C=C/c1ccccc1)OCc1ccccc1,0,0.55410355,2667 -133625,CCCCC/C(C=O)=C/c1ccccc1,0,0.546022,2767 -133642,C=CC(=O)O,0,0.29748926,8845 -133648,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,0,0.7527804,694 -133671,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0,0.08152154,22354 -133674,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,0,0.3031733,8638 -133750,COc1ccccc1CNC(=O)COC(=O)c1cnccn1,0,0.09300705,21723 -133754,Cc1csc(=N)n1-c1ccc(Cl)cc1,0,0.41183776,5264 -133759,Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1,0,0.08803861,22032 -133761,Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.38454297,5951 -133772,O=C(NCc1cn2ccsc2n1)Nc1cccc(Cl)c1,0,0.26225278,10389 -133808,CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCC2,0,0.42814708,4880 -133827,CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.18102334,15259 -133840,O=S(=O)(c1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1,0,0.14895318,17680 -133860,CCc1nnc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1,0,0.071353845,22806 -133871,CC(C)C(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.08000493,22416 -133888,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)/C(C#N)=C(\C)N)nnc12,0,0.21649443,12858 -133897,CN=C1SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C,0,0.2542707,10782 -133908,CCOc1cccc(OCCCCN2CCCCC2)c1,0,0.2775852,9687 -133914,CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.39384708,5707 -133918,Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1,0,0.44055778,4593 -133943,Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1,0,0.15010342,17572 -133954,COc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.12640786,19337 -133957,CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccccc2OC)CC1,0,0.04591445,23375 -133994,CCOC(=O)c1cnn(-c2nc(CC)nc3sc4c(c23)CCC4)c1N,0,0.6946236,1108 -133996,COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C,0,0.2653461,10246 -134011,O=C(O)CSc1nnc(-c2ccco2)o1,0,0.102439314,21097 -134017,CCOC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.14442354,18008 -134070,COCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.33061346,7597 -134084,CC1CCCCC1NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.14823079,17737 -134123,CCC(=O)N/C=C/n1cnc2cc(C(F)(F)F)ccc21,0,0.44861525,4437 -134138,CCCNC(=O)Cc1ccsc1,0,0.15492524,17192 -134142,N#Cc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.06191172,23108 -134144,O=C(Nc1ccccc1)C1CC2CCCC(C1)C2=O,0,0.08020637,22410 -134159,O=C(NCc1cccs1)c1cc2ccccc2o1,0,0.24198216,11375 -134181,Cn1ccnc1SCC(=O)NC1CCCCC1,0,0.12363096,19555 -134190,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnnn1C,0,0.2804195,9540 -134205,CCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2CN(C)C)cc1,1,0.17124757,15938 -134206,O=S(=O)(c1ccc(Cl)cc1)c1ccccn1,0,0.30189562,8690 -134209,N#CCCN(Cc1cccnc1)C(=O)Nc1cccc(Cl)c1,0,0.16280738,16589 -134233,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)CC#N,0,0.61152065,1978 -134242,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F,0,0.37541232,6199 -134245,Cn1nnnc1SCC(=O)Nc1ccccc1Cl,0,0.16393745,16504 -134279,CCOC(=O)c1nc(-c2ccccc2)oc1N(C)C,0,0.2770883,9707 -134292,Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,1,0.36995226,6357 -134296,COc1ccc(-c2nnc(SCC(N)=O)n2N)cc1,0,0.092532046,21751 -134303,Cc1ccc(S(=O)(=O)NC2=NCCC2)cc1,0,0.18007594,15320 -134366,NS(=O)(=O)c1ccc(CCNC(=O)c2cncc(Br)c2)cc1,0,0.19340035,14431 -134391,Cn1cccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.26949677,10051 -134443,C/C(N)=C(/C#N)C(=O)COC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.16351254,16539 -134453,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1cc(C)on1,0,0.13131678,19010 -134469,CCOC(=O)CCCNC(=O)COc1ccccc1C#N,0,0.12617815,19354 -134487,CCCCc1ccc(CC(=O)O)cc1,0,0.20088163,13870 -134488,Nc1nc(-c2ccc3c(c2)CCCC3)cs1,0,0.47613525,3877 -134496,COc1cccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)c1,0,0.35645953,6754 -134506,CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1,0,0.18373059,15074 -134527,CCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.24610211,11173 -134568,N#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21,0,0.3087831,8411 -134595,CN(C)/C=N/c1sccc1C(N)=O,0,0.28129688,9499 -134620,CC(=O)c1cccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c1,0,0.46780697,4021 -134625,CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.28081763,9526 -134629,COCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)SC1=Nc1ccccc1,0,0.20431007,13628 -134668,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.08043901,22399 -134682,COCCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2,0,0.08670157,22109 -134692,CC1(C)CC(=O)C=C(Nc2ccc(Br)cn2)C1,0,0.19859812,14037 -134704,O=C(COC(=O)c1ccccn1)Nc1c(Cl)cccc1Cl,0,0.12588601,19371 -134731,CC(C)CCNC(=O)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.050607353,23319 -134746,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1,0,0.34062853,7260 -134766,COc1cccc(Nc2nnc(SCC(=O)N3CC(C)OC(C)C3)s2)c1,0,0.11293968,20361 -134769,CC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O,0,0.23207529,11934 -134803,CCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.2996062,8768 -134824,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC1CCCO1,0,0.07664591,22573 -134829,CCOC(=O)NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.094030425,21657 -134830,Cc1ccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.15202379,17425 -134838,COc1ccc(NC(=O)CCNC(C)=O)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.096522525,21497 -134892,Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1,0,0.26881728,10087 -134896,O=C(Nc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.40626967,5395 -134927,CCCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(N)(=O)=O)ccc21,0,0.29672763,8863 -134929,COc1cc(OC)cc(C(=O)NCC(=O)N2CCC(C)CC2)c1,0,0.06928017,22873 -134952,Cn1cnnc1SCC(=O)c1c[nH]c2ccccc12,0,0.16729395,16235 -134972,Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1,0,0.13827303,18470 -134978,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1,0,0.20229717,13761 -134986,COc1cc(C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.15120332,17491 -135005,O=S(=O)(c1ccc(Cl)cc1)N1CCSC1c1ccco1,0,0.32195374,7909 -135028,Cc1cccc(C)c1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.1484356,17722 -135029,Cc1cc(C)nc(SCC(=O)O)n1,0,0.11697862,20056 -135030,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)s1,0,0.095186524,21581 -135049,COc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12,0,0.39009,5811 -135050,NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1,0,0.16376705,16521 -135078,CCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1,0,0.09528285,21572 -135106,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.08277787,22297 -135120,CN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2,0,0.19831128,14057 -135123,CC1CCCCC1NC(=O)COc1ccc(-n2cnnn2)cc1,0,0.10037223,21254 -135128,COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.31504026,8157 -135131,Cc1ccccc1-n1nnnc1SC1CCOC1=O,0,0.19437382,14359 -135151,O=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1,0,0.31681657,8081 -135156,O=S(=O)(Nc1cccc2ncccc12)c1cccs1,1,0.3709136,6325 -135170,Nc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.09220957,21774 -135174,Cc1nc2cc(CO)ccc2n1C,0,0.2250108,12333 -135184,COc1ccc(C)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.16230442,16625 -135194,CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21,0,0.16981249,16048 -135199,Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O,0,0.07243801,22773 -135226,CC(Sc1nnc(-c2ccc(Cl)cc2)n1C)C(N)=O,0,0.15648171,17068 -135259,O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.093985505,21663 -135264,COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12,0,0.35695434,6733 -135319,Cc1ccc(C)n1-n1cnc2scc(-c3cccs3)c2c1=O,0,0.47275147,3930 -135325,COc1cc(CC(=O)Nc2nccs2)cc(OC)c1OC,0,0.33792228,7342 -135337,Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.15589789,17120 -135349,COc1ccc2c(-c3ccccc3)cc(N3CCOCC3)nc2c1,1,0.6968393,1086 -135354,Cc1nc2ccccn2c1C(=O)c1ccccc1,0,0.3175484,8062 -135415,Cn1c(O)c(/C=N/c2ccccn2)c(=O)n(C)c1=O,0,0.3608103,6626 -135432,CCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O,0,0.23955871,11507 -135448,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1,0,0.4990852,3457 -135453,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.45804995,4226 -135454,Cc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.64165366,1654 -135457,O=c1cc(CSc2ccc(Cl)cc2)nc2nc[nH]n12,0,0.28753102,9238 -135464,CN(C)P(=NC(=O)COc1ccc(Cl)cc1Cl)(N(C)C)N(C)C,0,0.20782141,13377 -135467,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1,0,0.20436493,13622 -135476,O=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F,0,0.18356717,15088 -135481,COc1ccc(-c2nnc(SC(C)C#N)o2)cc1,0,0.24277043,11334 -135492,CC(Cc1cccs1)NC(=O)Nc1ccccc1,0,0.18353906,15091 -135495,Cc1csc(=O)n1CCC(=O)O,0,0.14024484,18320 -135496,COc1ccc(OCCSc2nnc3sc4ccccc4n23)cc1,1,0.34231088,7217 -135497,O=S(=O)(NCc1cccnc1)c1cccs1,0,0.23996183,11483 -135539,O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.27799764,9665 -135543,COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1,0,0.5714718,2461 -135565,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1,0,0.09487425,21600 -135571,Cc1cccc(OCCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.12947129,19136 -135577,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c1C,0,0.38560015,5925 -135580,CCCCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.7039982,1038 -135587,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1C,0,0.08697082,22091 -135608,Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.54318464,2808 -135621,CCOc1ccc(C(=O)CSc2nnc(N)s2)cc1,0,0.18908384,14721 -135640,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc(Cl)cn1,0,0.17772758,15486 -135667,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)NCc1ccco1,0,0.22167857,12525 -135674,CCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.11660709,20100 -135713,CC1CN(CC(O)COc2ccc(C(C)C)cc2)CC(C)O1,0,0.40311977,5474 -135719,O=S(=O)(c1ccc2nc(COc3ccc(Cl)cc3Cl)[nH]c2c1)N1CCOCC1,0,0.67654574,1277 -135723,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.20636968,13468 -135797,CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)s1,0,0.11777653,19989 -135809,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2)cc1,0,0.25925115,10533 -135815,CC(Sc1nnnn1C)C(=O)Nc1ccccc1-c1ccccc1,0,0.10978567,20576 -135827,CC(=O)Nc1nc(=S)ss1,0,0.23052263,12024 -135850,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.15911056,16865 -135918,O=c1[nH]cnc2c1oc1ccccc12,0,0.3028988,8649 -135963,CCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C,0,0.20853153,13321 -135968,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)o1,0,0.11878399,19917 -135986,Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1,0,0.2020011,13782 -135997,Cn1nc(C(=O)NCc2ccccn2)c2ccccc2c1=O,0,0.11178915,20441 -136000,Cc1ccc(OCCC(=O)OCC(=O)C(C)(C)C)cc1,0,0.11302824,20354 -136005,COc1ccccc1N1CCN(C(=O)c2ccc(Br)s2)CC1,0,0.25736195,10628 -136008,CCOC(=O)C1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1,0,0.26976013,10037 -136031,Cc1ncc(CSc2nc3ccccc3[nH]2)c(N)n1,0,0.5020554,3395 -136049,Cc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.15206257,17420 -136054,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.4828812,3756 -136099,CCOC(=O)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1,0,0.1707725,15967 -136101,CC(O)c1nc2ccccc2n1C1CCCCC1,0,0.28373304,9406 -136123,COc1cc(OC)c(NC2=NCCCCC2)cc1Cl,0,0.4768981,3865 -136157,CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.053674154,23270 -136167,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1,0,0.13782607,18507 -136201,CCCn1c(=O)c2ccccc2n2c(Sc3nnnn3-c3ccccc3)nnc12,0,0.45729905,4242 -136206,CC(C)c1ccc(C(=O)N2CCN(CCO)CC2)cc1,0,0.22820203,12134 -136210,COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.30804464,8440 -136215,CCOc1ccc2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2c1,0,0.13344932,18846 -136222,O=C(CSc1nnc(NC2CCCCC2)s1)NC1CCS(=O)(=O)C1,0,0.072598524,22766 -136238,CCc1nnc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)s1,0,0.13182545,18963 -136252,CC1CCN(C(=O)COC(=O)c2n[nH]c3ccccc23)CC1,0,0.07443894,22675 -136263,CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.13469452,18764 -136346,CC(Sc1nnc(C2CCCCC2)n1N)C(=O)NCc1ccc2c(c1)OCO2,0,0.07506886,22648 -136398,Cc1cc(/N=C/N(C)C)on1,0,0.2571143,10646 -136407,CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc2c(c1)OCO2,0,0.2531057,10841 -136409,CCCCCN(C(=O)NC(=O)OCC1COc2ccccc2O1)S(C)(=O)=O,0,0.15763679,16979 -136454,CC(C)=CC(=O)OCC(=O)Nc1ccccc1Cl,0,0.1694235,16090 -136455,CCC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.22708291,12199 -136465,Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1,0,0.47457755,3900 -136479,COc1cccc(NC(=O)COC(=O)c2ccco2)c1,0,0.114531726,20256 -136487,O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.42987773,4837 -136489,CCc1cc(/C(Cc2ccc3ccccc3n2)=N\O)c(O)cc1O,0,0.7537636,685 -136491,COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.39571714,5649 -136492,Cc1ccc(Oc2ccc(N)cc2)cc1,0,0.48637494,3714 -136500,COc1ccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)cc1,0,0.1265987,19323 -136550,COC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.16811687,16174 -136579,COc1ncnc2sc(-c3ccccc3)cc12,0,0.5933215,2204 -136582,O=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1,0,0.08804251,22031 -136585,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2CCCO2)c1,0,0.16688187,16262 -136647,Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.33435765,7476 -136682,CCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.11383212,20302 -136689,CC(C)n1c(=O)[nH]c2ccccc21,0,0.17701028,15529 -136699,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.19069737,14607 -136724,COc1ccc(OCCSc2nnc(-c3ccoc3C)n2C)cc1,0,0.20991714,13253 -136752,Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2908547,9087 -136753,CC(CCc1ccccc1)NC(=O)CSc1nnnn1C,0,0.13457587,18772 -136788,Cc1cc(C)n2cc(CSc3nnnn3C)nc2n1,0,0.20829251,13338 -136806,CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.433388,4748 -136807,Cc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccccc43)c2N)n1,0,0.4854512,3723 -136811,CC1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC(C)O1,0,0.25717306,10639 -136826,COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.18095873,15263 -136836,Cc1cc(C)n(CCc2nc(-c3cccs3)cs2)n1,0,0.21925916,12669 -136840,C/C(Sc1nnc(Cc2ccccc2)o1)=C(/O)c1ccccc1,0,0.2162009,12874 -136841,CNS(=O)(=O)c1cccc(C(=O)OC2CCCCC2=O)c1,0,0.1052179,20897 -136906,CC(C)CCOc1ccc(C(=O)O)cc1,0,0.12710051,19291 -136911,O=C(COc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1926261,14482 -136915,OCCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1,0,0.35979676,6656 -136937,CC(NC(=O)Cc1ccsc1)c1ccc(S(N)(=O)=O)cc1,0,0.14183317,18203 -136956,CCOC(=O)CCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.05079784,23318 -137028,Brc1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.20865004,13318 -137131,CCN(CC)CCCC(C)NC1=NCCCCC1,0,0.22586475,12281 -137140,CC(C(=O)Nc1sccc1C(N)=O)N1C(=O)C2CC=CCC2C1=O,0,0.15515529,17172 -137152,CC1(C)CC(=O)C=C(NCC(=O)O)C1,0,0.08345647,22274 -137168,Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccccc1,1,0.5192753,3149 -137198,CCNC(=O)NC(=O)COc1ccccc1C#N,0,0.10920071,20628 -137210,COC(=O)C(CC(=O)Nc1cc(C)ccc1C)Nc1ccccc1OC,0,0.19081399,14594 -137240,CCOC(=O)N=S(N)(=O)c1ccccc1,0,0.18217598,15183 -137244,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1,0,0.065741144,22991 -137250,Cc1nnc(C)n1/N=C/c1ccc2c(c1)OCCO2,0,0.32767347,7698 -137294,Cc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.1947879,14331 -137298,N#Cc1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.09157062,21817 -137327,Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)n1,0,0.19559723,14258 -137334,CC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1,0,0.20002465,13942 -137335,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O,0,0.071079195,22823 -137341,CS(=O)(=O)c1ccc(C(=O)NC2CCOC2=O)cc1,0,0.13378364,18823 -137350,COC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1,0,0.18973102,14679 -137353,Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccccc2)n1,0,0.1977054,14096 -137369,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCCC1)n2CC,0,0.117513865,20013 -137375,COc1ccccc1C(=O)N1CCc2ccccc21,0,0.3272591,7715 -137380,CC1CCN(c2nncc3ccccc23)CC1,0,0.30796787,8443 -137410,CC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.21104135,13178 -137450,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCC1,0,0.083215296,22282 -137491,NC(=O)SC/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.22681886,12220 -137492,c1ccc2oc(SCc3cn4ccsc4n3)nc2c1,0,0.3034818,8627 -137515,O=C(O)c1cc2cc(Cl)ccc2oc1=O,0,0.23178805,11948 -137527,O=c1oc2ccccc2c(O)c1/C=N/c1ccccn1,0,0.579526,2369 -137528,COc1cc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)cc(OC)c1,0,0.115732215,20165 -137553,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1,0,0.41219044,5248 -137561,Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl,0,0.16437332,16470 -137566,CCOc1ccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)cc1OCC,0,0.21179642,13147 -137576,O=C(CCC(=O)c1cccs1)Nc1ccccc1F,0,0.17260005,15838 -137583,CSc1ncc(C(=O)O)n1-c1ccc(F)cc1,0,0.179784,15349 -137631,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1,0,0.20795973,13366 -137650,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2cccs2)cc1,0,0.11963373,19851 -137711,Cc1cnc(C(=O)OCC(=O)NC2CCCC(C)C2C)cn1,0,0.11230783,20407 -137716,COc1ccc(N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1,0,0.4866168,3705 -137722,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,0,0.48364636,3745 -137754,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2ccccc12,0,0.30465537,8575 -137755,O=c1[nH]c2ccccc2c(=O)n1Cc1ccco1,0,0.21845834,12733 -137762,CSc1oc(-c2ccccc2)nc1C(N)=O,0,0.18298906,15128 -137771,COc1cccc(C(=O)NC2=NCCS2)c1,0,0.14957081,17622 -137815,CCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.15586117,17123 -137818,CN1CCC2(CC1)NC(=O)NC2=O,0,0.17225505,15861 -137825,CN(C)S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.15819901,16935 -137833,O=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O,0,0.20442902,13617 -137850,CN(CCc1ccccn1)C(=O)Nc1ccc(F)cc1,0,0.10453018,20947 -137854,O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1,0,0.42030388,5061 -137874,CC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.14243166,18154 -137894,Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1,0,0.6000743,2107 -137906,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.1123056,20408 -137922,COc1ccc(CNC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.103661895,21000 -137937,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2,0,0.07754526,22522 -137976,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(=O)O)cc1)C(=O)C2,0,0.15984578,16811 -138012,O=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.29424018,8957 -138037,O=C(COC(=O)c1ccc(Br)o1)NCc1ccco1,0,0.07198704,22789 -138074,CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.11224796,20413 -138116,N#CCCN(Cc1cccnc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.06988414,22857 -138121,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2OC(C)C)cc1,0,0.72711,858 -138127,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.14424033,18024 -138138,C/C(N)=C(/C#N)C(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.34787616,7028 -138141,COc1ccc(C(=O)NCCNC(C)=O)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.1667895,16269 -138147,O=c1c2ccccc2n2cnnc2n1-c1ccccc1,0,0.36902174,6386 -138178,Cc1ccc(C)c(NC(=O)c2ccccn2)c1,0,0.43107212,4808 -138179,COc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1,0,0.36633173,6475 -138185,Cc1nn(-c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)c(C)c1Cl,0,0.40836558,5342 -138199,Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.14405417,18040 -138265,O=C(COC(=O)c1ccco1)NCc1cccs1,0,0.112170175,20418 -138267,CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21,0,0.8738682,138 -138292,CC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1,0,0.30617526,8519 -138319,CCCCN(C(=O)NC(=O)Nc1nc2ccc(OC)cc2s1)S(C)(=O)=O,0,0.2486463,11058 -138332,Cc1cc2nc(C)n3c4ccccc4nc3n2n1,0,0.24185237,11388 -138340,CC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)CC1,0,0.087677374,22054 -138368,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0,0.38207105,6017 -138376,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.13742253,18540 -138377,CN=C(Nc1cc(C)nn1CCC#N)c1ccccc1F,0,0.1989655,14012 -138378,Cc1cc(O)cc(O)c1-c1onc(C(F)(F)F)c1-c1cscn1,0,0.7237745,894 -138386,CC1CCCN(CC(O)COc2ccc(Cl)cc2)C1,0,0.26868156,10091 -138387,COc1ccc(C(C#N)N2CCCCC2)cc1OC,0,0.29259634,9018 -138391,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.18997575,14659 -138393,CC(C)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.20042318,13901 -138396,Cc1cc2occ(CC(=O)O)c2cc1C,0,0.24139434,11416 -138417,Cc1ccc(-c2csc3ncn(/N=C/N(C)C)c(=O)c23)o1,0,0.57114,2464 -138447,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.109167136,20629 -138448,O=C(COC(=O)c1cccs1)NCC1CCCO1,0,0.09935107,21315 -138460,CC(C)n1nc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.07019765,22847 -138474,CCN(CC)C(=O)CSc1nnc2sc3ccccc3n12,0,0.11058291,20521 -138503,CCC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2,0,0.1952397,14294 -138506,CCOc1ccccc1OCCCC(=O)NC1=NCCS1,0,0.18675023,14897 -138519,CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C,0,0.12474808,19468 -138524,Nn1c(SCC(=O)NC2CCCCC2)nnc1C1CC1,0,0.081723444,22341 -138527,O=C(COC(=O)c1ccccc1)NCc1ccco1,0,0.12930785,19147 -138557,COc1cc(CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.29443786,8948 -138558,Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,0,0.49666253,3513 -138567,CSCCC(NC(=O)c1ccco1)C(=O)O,0,0.10902295,20640 -138586,CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1,0,0.116411954,20113 -138589,COc1ccc(C2=C(O)C(C)N(c3ccccc3)C2=N)cc1OC,0,0.61331046,1954 -138618,N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CC2)c1=O,0,0.49319932,3582 -138631,CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(/N=C/N(C)C)o1,0,0.2671822,10151 -138646,COc1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1OC,0,0.14071685,18288 -138673,COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2,0,0.30227497,8671 -138718,CCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1,0,0.10101466,21213 -138723,CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1,0,0.36960962,6370 -138763,CCCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.15925613,16852 -138768,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1,0,0.24339312,11308 -138827,Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)no1,0,0.48857364,3669 -138829,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.3579929,6705 -138855,Nc1c(S(=O)(=O)c2ccccc2)nnn1-c1ccccc1,0,0.27688107,9718 -138860,COc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCC2)c2ccco2)cc1,0,0.11680902,20078 -138880,Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,0,0.6145757,1940 -138896,COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2[nH]ncc2c1=O,0,0.47728997,3859 -138904,COc1ccc(NC(=O)Cn2cccc2)c(OC)c1,0,0.1695649,16076 -138922,C=CCNC(=O)c1cc(=O)c2ccccc2o1,0,0.15886469,16884 -138925,CCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.23975332,11496 -138931,CCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C,0,0.1975883,14104 -138935,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.1030447,21049 -138971,CC12CC(NC(=O)N1CCc1ccccc1)c1cc(Cl)ccc1O2,0,0.39439455,5690 -139010,CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1CC,0,0.16417353,16482 -139030,COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1,0,0.17480512,15679 -139034,Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.16242456,16616 -139044,CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cccc(Cl)c1,0,0.47580308,3883 -139046,COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1,0,0.48022574,3810 -139064,CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1,0,0.14692938,17839 -139076,COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,0,0.15951395,16837 -139080,Cc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.31831455,8035 -139082,COc1ccc(C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1,1,0.1547877,17202 -139096,O/N=C1/CCSc2ccccc21,0,0.2801666,9557 -139097,CN(Cc1ccco1)C(=O)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.09215789,21778 -139108,CCC(C)(C(=O)NC1CCCCC1)N(C)C(=O)c1ccccn1,0,0.15910362,16867 -139112,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1,0,0.1970235,14150 -139125,O=C(NCc1ccc(Cl)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.1603132,16766 -139130,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.40740454,5363 -139131,O=C(O)CCC1(C(=O)O)OCCc2ccccc21,0,0.09930685,21320 -139182,CCOC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.18645985,14916 -139196,Cc1c(Cl)cccc1NC(=O)CC(NCCN1CCOCC1)C(=O)O,0,0.10968186,20590 -139211,CCOC(=O)c1[nH]nc2c1C(=O)N(CC)C2=O,0,0.15736906,17002 -139226,CCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1,0,0.20334779,13681 -139235,CCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.36552224,6491 -139284,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1cccnc1,0,0.3369799,7377 -139294,COCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1,0,0.21310905,13066 -139298,Cc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.2491866,11025 -139315,Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2135134,13039 -139326,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C)on3)c2)cc1,0,0.20058115,13892 -139330,C#CC(C)(C)NC(=O)c1ccccc1OC,0,0.21132222,13168 -139346,COC(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.16119705,16703 -139357,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.33026317,7610 -139360,CCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1C,0,0.33386374,7495 -139374,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.20663321,13453 -139375,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)c1,0,0.6923189,1133 -139378,COc1ccccc1C(=O)N1CCN=C1SCc1cccnc1,0,0.2046101,13602 -139394,CCOC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.12341065,19573 -139409,CCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1,0,0.15765275,16976 -139428,CCOc1ccc2nc(N3CCCCCC3)sc2c1,0,0.38644546,5910 -139437,CCc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1,0,0.37850016,6112 -139440,CCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.1217321,19691 -139441,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.10476422,20926 -139447,O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1,0,0.31810436,8039 -139452,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.09910857,21331 -139518,CC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1,0,0.78710353,502 -139521,CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.31248766,8262 -139526,Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2n1C,0,0.37438226,6228 -139533,CSc1cccc(NC(=O)c2nnn(Cc3ccccc3)c2N)c1,0,0.3251399,7798 -139562,C=CCSc1nnc2c(n1)OC(c1cccnc1)N(C(C)=O)c1ccccc1-2,0,0.397073,5614 -139583,COc1ccc2c(c1)CCc1c(C(=O)N3CCOCC3)noc1-2,0,0.24862048,11060 -139601,CCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OCC,0,0.20664625,13452 -139611,COC(=O)CCC(=O)Nc1ccc(NC(C)=O)cc1,0,0.107068315,20767 -139612,CO/C([O-])=N/c1c[n+](-c2ccc(C)cc2)no1,0,0.23111701,11993 -139615,CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(N(C)C)n2)cc1,1,0.45673913,4257 -139619,CCc1ccc(OCC(=O)NCCN(C)C)c(Br)c1,0,0.1415842,18222 -139627,COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2C)c1C#N,0,0.63116527,1783 -139632,CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nc3c(c2=O)SCC3)cc1,0,0.2647157,10278 -139645,Cc1ccsc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.16841732,16158 -139648,COC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.20294641,13718 -139659,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1C,0,0.16925517,16099 -139670,COc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC,0,0.12075238,19765 -139677,O=C(NCCN1CCOCC1)c1noc2c1CCc1ccccc1-2,0,0.2210882,12568 -139706,O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2,0,0.49337688,3578 -139713,CSc1nncn1/N=C/c1cc(Cl)ccc1F,0,0.35734037,6722 -139719,CCc1ccc(OC(=O)c2ccn(CC)n2)cc1,0,0.19573148,14246 -139723,O=C(NCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1,0,0.19060245,14612 -139735,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1OC,0,0.3636266,6546 -139738,CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.5023946,3391 -139744,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cc(OC)c(OC)c(OC)c1,0,0.54789615,2743 -139768,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21,0,0.26912078,10068 -139780,Cc1cc(SCc2ccccc2)nc(=O)[nH]1,0,0.17419006,15725 -139786,CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C,0,0.13394555,18810 -139790,CCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1,0,0.35785213,6711 -139800,COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.14409034,18036 -139801,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.073316,22724 -139810,Cc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl,0,0.12184917,19679 -139835,COc1cccc(-c2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)c1,0,0.6981446,1080 -139856,COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12,0,0.4140683,5213 -139857,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC,0,0.26555437,10235 -139860,COc1cccc(-c2noc(N)c2C#N)c1,0,0.4764352,3871 -139867,COC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.14190185,18199 -139868,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)c1,0,0.09567954,21547 -139870,COc1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1,0,0.15986751,16802 -139872,O=C(NCc1cccs1)c1cccnc1C(=O)O,0,0.06964697,22861 -139873,O=S(=O)(c1ccccc1C(F)(F)F)N1CCOCC1,0,0.13938585,18388 -139877,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.14013247,18329 -139896,COC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.32524168,7792 -139900,Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1ccccc1F,0,0.36564973,6489 -139909,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1,0,0.10349435,21012 -139919,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2)CC1,0,0.13142225,19000 -139925,CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O,0,0.25354803,10816 -139931,CC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.18087567,15271 -139940,C/C(=N\O)C(=O)NCC1CCNCC1,0,0.191097,14573 -139945,Cc1nc2c3ccccc3[nH]c(=O)n2n1,0,0.14015715,18326 -139949,O=C(O)CSCCC(=O)Nc1ccc(F)cc1,0,0.09874407,21361 -139971,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCCC1,0,0.12828104,19206 -139972,CCOC(=O)c1nnn(C(CC)C(=O)Nc2cc(C)ccc2OC)c1C(=O)OCC,0,0.21168715,13152 -139980,Cc1ccc2c(c1)N(CCC(=O)NCCCOC(C)C)C(=O)C(C)O2,0,0.092001244,21789 -139989,O=C1c2ccccc2C(Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1,0,0.5819486,2346 -140004,CC(C)=CCc1c(C)nc2ccccc2c1C(=O)O,0,0.40358865,5465 -140009,CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OCC,0,0.34752238,7040 -140049,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCN(Cc2ccccc2)CC1,0,0.13024543,19086 -140056,CCN1CCN(CC(O)COc2cccc(OC)c2)CC1,0,0.19908485,14004 -140062,COc1ccc(CCNC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1OC,0,0.15874775,16892 -140075,CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.21843654,12737 -140084,Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCOCC2)cc1,0,0.0854439,22170 -140089,CCCCC(NC(C)=O)c1nc2ccccc2n1CCCC,0,0.22317289,12439 -140094,O=C1CCCc2[nH]nc(-c3cccnc3)c21,0,0.24142508,11414 -140099,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)n2ncnc2N1,0,0.39512938,5670 -140112,Fc1cc(F)c2nc(N3CCCCC3)sc2c1,0,0.54062027,2832 -140142,COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.2076991,13387 -140146,CC(C)OCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.20575449,13517 -140150,O=S(=O)(O)CCN1CCOCC1,0,0.15099481,17512 -140165,CCN(c1ccccc1)S(=O)(=O)c1cnc[nH]1,0,0.3058079,8529 -140181,CCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12,0,0.2096065,13268 -140183,CCN1CCn2c3c(c4cc(Cl)ccc42)CCCC31,0,0.6450483,1622 -140184,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12,0,0.17218342,15868 -140189,COC(=O)C(O)(NC(=O)OCc1ccccc1)C(F)(F)F,0,0.19297338,14456 -140191,CCCc1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.21468186,12969 -140193,COC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,0,0.38868257,5850 -140200,COc1ccc(OC)c(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1,0,0.12972581,19121 -140201,CCOC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2ccc(Cl)cc2)o1,0,0.1904506,14621 -140212,CCC(Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)Nc1cccc(OC)c1,0,0.27518967,9791 -140220,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCCC4)cnc32)cc1,0,0.17678043,15544 -140269,COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1,0,0.8317299,264 -140306,Cc1cccc(N2CCN(C(=O)Cn3ccc4ccccc4c3=O)CC2)c1C,0,0.23103869,11998 -140308,CCOC(=O)CC(=O)Nc1cc(Cl)ccc1O,0,0.1542821,17245 -140317,CCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O,0,0.35973844,6658 -140327,COc1ccccc1NC(=O)CCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.088979356,21978 -140343,CCC1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O,1,0.49016345,3641 -140348,CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1,0,0.19484809,14328 -140356,O=C1NCCCc2c1oc1ccc(O)cc21,0,0.5132542,3239 -140363,CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1,0,0.4220262,5008 -140364,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1,0,0.14650606,17873 -140371,CCC(C)NC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.06946342,22866 -140374,O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.1521273,17414 -140386,CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.12527183,19434 -140394,CCOC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.2269023,12210 -140397,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1,0,0.1263043,19345 -140416,CCOC(=O)CNS(=O)(=O)c1c(C)noc1C,0,0.12044385,19786 -140423,Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.22359662,12412 -140432,O=C(NC1CCCCC1)C(c1ccccc1)N1CCCC1,0,0.17983833,15343 -140440,CC1CCCC(C)N1CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.11403263,20291 -140493,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1,0,0.60661334,2030 -140510,O=C(O)CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.16514164,16397 -140522,Cc1csc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)n1,0,0.2233358,12428 -140532,CCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.2583674,10569 -140541,CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.26945302,10054 -140549,Cn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccc(Cl)cc21,0,0.11264495,20385 -140568,Cc1nc2ncnn2c(C)c1CCC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.17205223,15880 -140569,CCCCN(C)CCCNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.09219786,21777 -140571,O=C(O)CCC(=O)CCC(=O)c1ccccc1,0,0.28930315,9152 -140573,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccccc2)CC1,0,0.048767008,23341 -140596,CC(C)OCCCNC(=O)CNC(=O)c1cccs1,0,0.12679702,19313 -140615,O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1cccc(N2CCCC2=O)c1,0,0.15230389,17403 -140621,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.0890505,21972 -140633,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1C,0,0.16226797,16627 -140642,O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Cl)cc1F,0,0.43401733,4730 -140644,COCCNC(=O)Cc1cn(C)c2ccccc12,0,0.10526015,20893 -140650,COC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1,0,0.10074672,21230 -140656,O=C(Nc1ccc2c(c1)OCO2)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.31498387,8161 -140664,CCn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21,1,0.3497002,6981 -140682,CCN1C2=NCCCN2c2cc(C)c(C)cc21,0,0.35810786,6702 -140691,CCS(=O)(=O)NCc1csc(C)n1,0,0.12031133,19800 -140707,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1,1,0.89367604,81 -140738,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCCCC1,0,0.3775947,6142 -140743,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.28938925,9147 -140784,Cc1cc(NC(=O)c2cc(C(C)C)on2)no1,0,0.41928688,5084 -140787,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1,0,0.42238942,5002 -140790,COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl,0,0.37121812,6310 -140803,Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1,0,0.5144495,3223 -140830,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.09083806,21861 -140831,O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1,0,0.28516755,9333 -140845,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.14974482,17606 -140855,Cc1ccccc1C(=O)c1cccn1CC(=O)O,0,0.1736703,15765 -140881,CC(=O)Nc1nonc1NC(=O)CSc1nc2ccccc2o1,0,0.20469506,13596 -140910,CCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1,0,0.33774385,7350 -140934,CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.25510976,10739 -140936,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(C(C)C)cc1,0,0.17379889,15754 -140944,Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1,0,0.3108457,8334 -140957,O=C(O)c1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1,0,0.17875431,15418 -140969,O=C(NCc1ccc(Cl)cc1)c1noc2c1CCCC2,0,0.20929217,13285 -140988,O=C(NCc1ccc(F)cc1)C1CCC(=O)N1C1CCCCC1,0,0.0845547,22226 -141001,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,1,0.26135403,10429 -141005,O=c1c2oc3ccccc3c2ncn1Cc1ccccc1F,0,0.48645166,3711 -141006,CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.15042354,17547 -141026,COc1cc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc(OC)c1OC,0,0.625885,1832 -141035,CC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O,0,0.24625851,11161 -141055,C=COC(=O)CSc1snc(SCC(=O)OC)c1C#N,0,0.32817933,7687 -141109,Cc1ccccc1-n1nc2c(c1NC(=O)c1c(-c3ccccc3Cl)noc1C)CS(=O)(=O)C2,0,0.3840711,5965 -141124,CCC(CC)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.27735522,9699 -141129,CC(N)C(=O)c1ccco1,0,0.191892,14531 -141147,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1Cl,0,0.41925314,5086 -141194,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NC2CCCCC2C)cc1,0,0.2088697,13305 -141221,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.32320806,7863 -141223,Cc1nc2ncnn2c(C)c1CCC(=O)Oc1ccccc1,0,0.14561816,17934 -141229,NC(=O)NC(=O)Nc1ccccc1Cl,0,0.17026854,16005 -141244,COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)o2)C(C)(C)C)o1,0,0.30795074,8444 -141246,CC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.3602646,6646 -141260,CCN(CC)c1ccc(C=N/C(C#N)=C(\N)C#N)cc1,0,0.599808,2111 -141271,COCCCNC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.08821447,22020 -141274,C=C(C)Cn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21,0,0.2204123,12604 -141308,Clc1cccc2sc(N3CCCC3)nc12,0,0.41267198,5240 -141313,CCN1CCN(CCCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)CC1,0,0.10239254,21099 -141318,CCN(CCCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1,0,0.1311777,19018 -141329,O=C1OCc2cccc3cccc1c23,0,0.35577226,6773 -141375,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(Cl)cc3)ccc2n(C)c1=O,0,0.16539912,16383 -141399,CCOC(=O)COc1nc(OC)nc(N2CCOCC2)n1,0,0.16994096,16035 -141405,Cc1ccc(N2C(=O)CSC2c2cccnc2)cc1F,0,0.23504557,11756 -141407,Cc1nc2sc(C(c3ccccc3)N3CCOCC3)c(O)n2n1,1,0.23943213,11508 -141415,CCC(=O)NC(C)c1nc2ccccc2n1C,0,0.17579599,15608 -141418,CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,0,0.08608325,22132 -141440,CC(C)c1cc(C(=O)NCc2cccnc2)no1,0,0.24241124,11349 -141443,Cc1cccc(NC(=O)CCn2ccnc2C)c1,0,0.13515373,18721 -141453,O=C(OCC(CO)OC(CO)n1ccc(=O)[nH]c1=O)c1ccccc1,0,0.13739643,18545 -141466,CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)C1,0,0.10948888,20607 -141472,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.14257935,18145 -141481,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC,0,0.089249425,21964 -141484,CN=Cc1cc(-c2ccccc2)sc1O,0,0.64020824,1672 -141515,Cc1cccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c1,0,0.4438246,4531 -141566,CCOC(=O)C1CCCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)C1,0,0.090864666,21859 -141569,Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(C)c3)c2N)cc1,0,0.4301965,4828 -141574,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn(C)c2ccccc12,0,0.43454987,4720 -141575,Cc1ccc(C)c(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,0,0.14908041,17664 -141594,CCc1ccc(S(=O)(=O)NCc2cn3cccc(C)c3n2)s1,0,0.33759752,7355 -141624,COc1cccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1,0,0.11485256,20234 -141632,CC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1,0,0.17433007,15716 -141645,COc1ccc(C(N)CCc2ccc(C)o2)cc1,0,0.39885584,5568 -141666,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.1724663,15849 -141669,CC(C)C(=O)NCCn1ccc2ccccc21,0,0.14914165,17661 -141678,COc1ccc(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.24321398,11311 -141703,CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.11819725,19966 -141720,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.1230293,19600 -141725,CCCCn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21,0,0.7564819,674 -141731,COCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.12899765,19164 -141741,CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=O)N1Cc1ccc(OC)cc1,0,0.17560424,15621 -141746,COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O,0,0.09881116,21355 -141762,COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC,0,0.7648014,621 -141786,CCc1nnc(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.11952161,19864 -141814,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C(C)=O)c1,0,0.09956294,21299 -141815,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1,0,0.13739468,18546 -141818,CN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.09840083,21381 -141823,COc1ccccc1CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O,0,0.11543825,20189 -141828,Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2C)c1,0,0.19358228,14422 -141833,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3n[nH]c(C)c3c2=N)cc1,0,0.43362185,4743 -141860,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCCc3ccccc3)cnc21,0,0.085607395,22164 -141875,CCC(C)N1CC(C(=O)NC2CCCCC2)CC1=O,0,0.080457725,22398 -141882,CC(C)(C)n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)CS(=O)C2,0,0.17689149,15539 -141883,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccco2)cc1,0,0.09869223,21363 -141893,COc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(OC)c1,0,0.16779815,16199 -141903,O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O,0,0.23213139,11930 -141905,Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12,0,0.69533247,1098 -141949,Cc1cc(C)cc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)c1,0,0.28358224,9415 -141951,CCc1c(C)nc2c(C#N)c[nH]n2c1=O,0,0.29818907,8814 -141961,CC(=O)NC(O)C(=O)c1ccco1,0,0.23883298,11539 -141983,COc1cccc(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.22100416,12573 -141990,CCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.28694832,9267 -142010,COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.23170948,11952 -142013,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1F,0,0.15743893,16997 -142019,Cc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,0,0.38459784,5950 -142022,O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,0,0.1333264,18855 -142026,COc1cc(C(=O)O)ccc1OC(C)=O,0,0.09364676,21679 -142042,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.088098064,22025 -142045,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.15877877,16889 -142069,CC(C(N)=O)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12794086,19240 -142106,O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.20287952,13720 -142118,CCSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC(C)C)=C(C)N2,0,0.23073477,12010 -142125,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C,0,0.57577014,2416 -142127,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1OC,0,0.14044969,18308 -142135,COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)c1OC,0,0.50580144,3339 -142159,Cc1ccccc1Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21,0,0.5436237,2802 -142170,CCn1cc(C(=O)NCCCOC(C)C)c2cc(OC)c(OC)cc2c1=O,0,0.2593547,10527 -142177,CCOC(=O)Cc1csc(NC(=O)c2cnc3scc(C)n3c2=O)n1,0,0.1582121,16934 -142186,NC(=O)CSc1nc(-c2ccccc2Cl)ns1,0,0.23251036,11903 -142188,CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.24145614,11412 -142198,CC[n+]1ccc(C)c2cc(S(=O)C(F)(F)F)ccc21,0,0.28831875,9199 -142206,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)c1,0,0.1486157,17708 -142214,Cc1ccccc1C1CC(c2ccccc2OC(F)F)Nc2ncnn21,0,0.26205888,10400 -142244,COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C,0,0.08937623,21958 -142266,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3cccc(C)c3)nc2N1,0,0.21318676,13063 -142290,CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.117282696,20024 -142303,CCCOc1ccc(-c2nc(N)n[nH]2)cc1,0,0.24355172,11302 -142313,COc1cc(OC)c(OC)cc1CN(C)CCc1ccccn1,0,0.2651577,10255 -142340,COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,0,0.15581687,17129 -142348,Cc1nc2c(C(=O)NCc3ccc(F)cc3)c[nH]n2c(=O)c1Cl,0,0.39260572,5749 -142363,CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1,0,0.30492598,8563 -142367,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC(C)O1,0,0.1663721,16305 -142369,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1Cc1ccccc1,0,0.16280124,16591 -142385,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.093780786,21672 -142389,CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1,0,0.45671904,4258 -142406,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(F)cc2)c1,0,0.339249,7308 -142445,Cc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1,0,0.4320765,4782 -142446,CCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.12864482,19189 -142455,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2CC)C1=O,0,0.09433985,21638 -142472,CN(C)c1oc(-c2ccccc2)nc1C#N,0,0.31652126,8094 -142477,CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.28806925,9211 -142485,CC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.14506827,17967 -142489,CNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.08867984,21993 -142493,COc1ccccc1-c1cc(C(=O)NCCN2CCOCC2)no1,0,0.19482371,14329 -142495,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F,0,0.19973692,13959 -142504,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.07973993,22429 -142507,O=S(=O)(NCc1cn2ccccc2n1)c1cc(F)ccc1F,0,0.20253055,13750 -142522,COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.37777355,6136 -142537,COc1ccc(-n2nc(C(=O)N3CCCCC3)c3ccccc3c2=O)cc1,0,0.2018139,13792 -142547,CN(C)C(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.058932945,23178 -142550,CCOC(=O)C1C(=O)N(C)C2(C)CC1c1cc(OC)ccc1O2,0,0.1474898,17792 -142560,Cc1ccc2nsnc2c1N(S(C)(=O)=O)S(C)(=O)=O,0,0.3295728,7629 -142561,Cc1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.13707165,18571 -142574,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.25554904,10718 -142590,COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1,1,0.644694,1626 -142597,O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.3158963,8118 -142616,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1OC,0,0.35458478,6807 -142624,COCCCNC(=O)CCN1C(=O)COc2ccc(C)cc21,0,0.071583375,22798 -142643,Cc1cc(NC(=O)c2cc(C)on2)n(-c2ccccc2)n1,0,0.4369707,4668 -142645,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C,0,0.35067677,6946 -142654,COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1,0,0.14667252,17864 -142682,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(OC)cc4)c3C2=O)CC1,0,0.17193344,15892 -142692,COC(=O)c1ccccc1NC(=O)c1noc2c1CCC2,0,0.1771084,15516 -142713,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C,0,0.12392391,19529 -142714,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)CC1,0,0.07192099,22793 -142742,CCOCC(=O)Nc1c(C(=O)OCC)oc2ccccc12,0,0.13604517,18644 -142748,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1,0,0.2543219,10780 -142763,Cc1ccc(NC(=O)/C(CN(C)C)=N\O)cc1,0,0.21131451,13169 -142769,CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1,0,0.37714967,6152 -142776,COc1ccc(COCC(O)CN2CCOCC2)cc1OC,0,0.14340141,18087 -142818,Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.12232426,19642 -142829,CC(NC(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.115820035,20160 -142867,COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O,0,0.23695308,11643 -142883,CCOC(=O)c1sc(C)nc1C1CCN(C(=O)OCC)CC1,0,0.089363076,21960 -142896,CCOc1ccc(NC(=O)CCn2cccc2)cc1,0,0.23296085,11879 -142913,CCOC(=O)N1CCC(Nc2c(NCCCOC)c(=O)c2=O)CC1,0,0.09165098,21812 -142915,CN(C)CCn1c(C(=O)Nc2ccccc2)cc2ccccc21,0,0.32816526,7688 -142930,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCC1,0,0.45066476,4397 -142940,COc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1OC,0,0.10173457,21151 -142950,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1,0,0.19469993,14336 -142952,O=C(NCC(c1cccnc1)N1CCOCC1)Nc1ccccc1,0,0.12368521,19550 -142972,CC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.4095115,5307 -142988,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(C)c(F)c1,0,0.09047068,21889 -142990,COc1cccc2sc(N(C)c3ccccc3)nc12,0,0.62471825,1844 -143000,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1,0,0.07585372,22608 -143037,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1Cl,0,0.36791638,6422 -143043,COCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCOC)cc2)cc1,0,0.27811596,9658 -143050,CCc1nnc(NC(=O)CSc2nccn2-c2ccccc2)s1,0,0.09306165,21716 -143058,CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12,0,0.70820004,1001 -143068,CCN(CC)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.1356406,18677 -143080,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.07813186,22494 -143098,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.16376205,16522 -143119,Clc1ccc(Cl)c2sc(N3CCOCC3)nc12,0,0.37601244,6177 -143126,COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1,0,0.4314926,4798 -143157,CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.3891369,5841 -143162,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCC4)c(OC)c1,0,0.39154398,5769 -143178,CCN(CC)C(=O)c1cncc(C(=O)N(CC)CC)c1-c1ccccc1,0,0.2300869,12045 -143193,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccccc3F)ccc2n(C)c1=O,0,0.11493791,20229 -143196,CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nnnc2N1,0,0.2942946,8955 -143213,COc1ccccc1C(=O)Nn1cnc2ccccc2c1=O,0,0.20936564,13284 -143214,CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3122856,8274 -143218,COc1ccccc1CN1CC(C(=O)NC2CCCCC2)CC1=O,0,0.08603665,22135 -143225,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.1313652,19004 -143228,Cc1cc(C)n2nc(S(=O)(=O)N(C)Cc3ccccc3)nc2n1,0,0.13844001,18462 -143258,O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.4391138,4629 -143263,COc1cccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.2943385,8953 -143280,COc1ccccc1-c1nc(C(F)(F)F)c(OC)o1,0,0.40419516,5453 -143287,CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.19352056,14424 -143305,CCC(=O)NCCNC(=O)c1c(SC)nsc1SC,0,0.1011141,21207 -143324,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCC1CCCO1,0,0.076256394,22591 -143327,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.13242115,18917 -143328,CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3OC)CC2)cc1,0,0.36053485,6634 -143329,Cc1cc(C)c(S(=O)(=O)NCc2cn3c(C)csc3n2)c(C)c1,0,0.34483093,7125 -143332,COC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.14216636,18177 -143334,O=C(NCc1cn2ccsc2n1)c1cccc(C(F)(F)F)c1,0,0.18768644,14823 -143357,COc1cc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn(C)c(=O)c2cc1OC,0,0.3073951,8466 -143361,CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1,1,0.6557509,1501 -143374,CC(C)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.1627299,16596 -143402,Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.4477827,4458 -143437,CCOC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)o1,0,0.22040549,12605 -143439,CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)CC1,0,0.17851157,15431 -143444,CC1(C)CC(=O)C(C=Nc2ccccc2C(=O)O)=C(O)C1,0,0.20147447,13817 -143455,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.3821701,6011 -143463,CNC(=O)c1ccc(Oc2ccc(C(=O)NC)cc2)cc1,0,0.23675744,11649 -143464,COc1ccc(CNC(=O)C(C)NC(=O)c2cc3ccccc3o2)cc1,0,0.26301533,10359 -143482,CCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.24983482,10991 -143504,CCOC(=O)N1CCC(Nc2c(Nc3cccc(CC)c3)c(=O)c2=O)CC1,0,0.15393294,17275 -143509,CCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.26060948,10467 -143510,CCCCn1c(C(C)NC(=O)COC)nc2ccccc21,0,0.17032586,16000 -143511,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.17819555,15450 -143513,O=C(Nc1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.27320844,9882 -143524,CCOc1ccccc1NC(=O)CCC(=O)O,0,0.096236624,21513 -143535,CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.24915351,11027 -143541,CCCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,0,0.1515515,17464 -143544,CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,0,0.091453314,21823 -143546,CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1cccc(O)c1,0,0.17614175,15581 -143551,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)F,0,0.41541,5182 -143557,CCOCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.07727168,22533 -143560,Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,0,0.24748716,11102 -143579,CC(C)N(C)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.23855963,11551 -143581,NC(=O)Cn1c(=O)oc2ccccc21,0,0.117747106,19993 -143582,COc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)cc2)no1,0,0.36190408,6590 -143589,O=C(NCc1ccccc1)c1cc(-c2ccco2)on1,0,0.22425725,12368 -143590,COC(=O)c1ccc2ncccc2c1,0,0.24477433,11240 -143601,CCOCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.18543053,14985 -143626,Cn1ncc(Cl)c1C(=O)Nc1cccnc1,0,0.16382705,16514 -143670,COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1,0,0.27316862,9885 -143674,CC1CCN(C(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)CC1,0,0.062022693,23103 -143683,O=c1[nH]nnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.3341632,7483 -143686,COCCN1Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2C1=O,0,0.20570998,13521 -143689,COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1,0,0.25769168,10604 -143694,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.0925,21753 -143747,CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)CSc3nc(C)cc(C)c32)CC1,0,0.09226049,21770 -143749,COC(=O)c1cccc(C(=O)Oc2cccc(Br)c2)n1,0,0.29100847,9084 -143750,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.59708583,2151 -143767,Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.06705095,22943 -143772,CCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O,0,0.1490742,17665 -143773,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(F)c1,0,0.27886832,9623 -143782,COc1cccc(C(=O)N(CN2CCCC2=O)c2cc(C)on2)c1,0,0.1311377,19020 -143801,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1F,0,0.2588589,10552 -143802,CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O,0,0.14746022,17795 -143841,CCN(CC)S(=O)(=O)CCP(=O)(O)CN1CCCCC1,0,0.14806737,17749 -143847,CCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1,0,0.26403582,10315 -143854,CCOC(=O)C(C(C)=O)C(c1ccc(OC)cc1)C(C(C)=O)C(=O)OCC,0,0.17929932,15383 -143890,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(C)C)n2)cc1,0,0.081151135,22368 -143906,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.22678101,12223 -143924,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1,0,0.22253707,12472 -143928,COCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1,0,0.08746996,22064 -143929,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1,0,0.407467,5360 -143935,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N=CN(C)C,0,0.7038951,1040 -143954,COc1ccccc1OCc1ccc(C(=O)NCCN(C)C)o1,0,0.13245104,18912 -143955,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC,0,0.41066477,5285 -143969,O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1,0,0.1989507,14016 -143981,CCCCCn1c(CNC(=O)COC)nc2ccccc21,0,0.16709925,16246 -143984,Cc1cccn2c(=O)c(C=Nc3ccc(Cl)cc3)c(NCCO)nc12,0,0.58134544,2350 -143995,COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1,0,0.08991876,21928 -144012,CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.19934478,13985 -144025,Cc1ccccc1N1C(N)=NC(N)=NC1(C)C,0,0.29077145,9092 -144077,O=P(O)(O)Cc1ccccc1OP(=O)(c1ccccc1)c1ccccc1,0,0.36998135,6356 -144090,Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O,0,0.19086929,14591 -144093,COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1,0,0.39835706,5581 -144094,CCCn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,0,0.3481519,7018 -144095,O=C(O)C1CCCCC1C(=O)Nc1ccc(Cl)cc1Cl,0,0.22002782,12631 -144099,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1,0,0.21972978,12647 -144161,Fc1cccc2sc(N3CCOCC3)nc12,0,0.26147866,10423 -144197,CCOC(=O)Nc1cccc(Cl)c1C,0,0.25878724,10555 -144201,Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c1,0,0.16565351,16360 -144203,COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1,0,0.8577121,186 -144205,Cc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccc(C)cc3)CCCCC2)cc1,0,0.2325573,11900 -144212,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(F)c1,0,0.40980777,5299 -144235,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.19216791,14509 -144248,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,0,0.6539968,1511 -144249,COc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1,0,0.44014338,4604 -144255,CCCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.44399923,4527 -144256,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1,0,0.1912973,14558 -144267,COC(=O)c1cc2ccsc2n1CC(=O)N(C)c1ccccc1,0,0.2408294,11443 -144279,O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc(N2CCCC2=O)c1,0,0.16795868,16183 -144283,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.11620417,20129 -144287,COC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1,0,0.40699744,5369 -144289,COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2,0,0.18705842,14876 -144297,COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)C5CC=CC(C)C5C4=O)c3)CC2)cc1,0,0.20170644,13800 -144302,Cc1cc(=O)c2c(O)c(O)ccc2o1,0,0.4596979,4188 -144341,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(C)=O)c1ccccc1,0,0.12610747,19358 -144345,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.18791518,14809 -144363,Cc1nc(NC(=O)CCC(=O)O)sc1C(=O)N(C)C,0,0.121774346,19686 -144365,FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1,0,0.4214203,5032 -144371,O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc[nH]1,0,0.3262205,7753 -144375,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1,1,0.31961733,7997 -144378,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccco1,0,0.256817,10662 -144400,CC(C)n1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C,0,0.16486318,16425 -144429,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.20658018,13457 -144432,C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O,0,0.28363457,9409 -144439,O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.19096087,14586 -144440,COc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O,0,0.31994763,7981 -144455,CCCS(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1,0,0.251315,10920 -144457,Cc1nn(C)c(C)c1S(=O)(=O)N1CCc2ccccc21,0,0.22163635,12531 -144472,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1C,0,0.32177585,7917 -144476,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1c2ccc(F)cc2CCC1C,0,0.22946046,12071 -144497,COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,0,0.5831395,2331 -144522,COc1ccc(-n2c(=O)cc(N3CCOCC3)[nH]c2=O)cc1,0,0.14557059,17937 -144534,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.38696155,5897 -144542,Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cn1,0,0.34404415,7156 -144583,O=C1NCCCN1Cc1ccc(F)cc1Cl,0,0.15821344,16932 -144584,C=C(C)Cn1c(CCCNC(=O)CC)nc2ccccc21,0,0.16781563,16196 -144620,Cc1ccc(NC(=O)Nc2cccs2)cc1,0,0.28579858,9312 -144646,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2,0,0.3109286,8330 -144658,Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)CC2C)c1,0,0.29632846,8877 -144671,CCn1c(=O)n(CC(=O)NCc2ccccc2OC)c(=O)c2ccccc21,0,0.20959216,13269 -144678,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.3009524,8724 -144687,COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.47392714,3911 -144717,COCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,0,0.16217399,16633 -144757,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.15780552,16962 -144771,COc1cccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)c1OC,0,0.5154981,3205 -144772,Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2N)c1,0,0.310302,8356 -144779,Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,0,0.23480062,11770 -144791,Cc1nccn1S(=O)(=O)c1ccc(Br)cc1Br,0,0.27384833,9854 -144809,Cc1cc(C(F)(F)F)nn1-c1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.44756114,4462 -144814,Cc1cc(C(=O)O)c(=O)[nH]c1C,0,0.118688755,19924 -144853,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.1458459,17914 -144859,CC(C)(CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1,0,0.350537,6952 -144879,COc1ccc(C2=CSC3=NCCN23)cc1F,0,0.32126835,7945 -144931,CCn1c(CC(C)C)n[nH]c1=S,0,0.20102495,13860 -144948,CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.11005014,20560 -144959,CCOC(=O)N1CCC(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)CC1,0,0.07396811,22692 -144960,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N(CC)CC)cc2c1C,0,0.22312833,12441 -144961,Cc1ccc(/C=N/n2c(C)nnc2C)s1,0,0.3827909,5993 -144985,Cc1c(Cl)cccc1NC(=O)Cn1cccc1,0,0.19500387,14319 -145013,COc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1,0,0.23281501,11887 -145016,CCOC(=O)CSc1nc2ccccc2c(=O)n1CCN1CCOCC1,0,0.14973187,17608 -145073,CCS(=O)(=O)NCc1cn2c(C)csc2n1,0,0.1293115,19146 -145087,CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.11029158,20545 -145089,COC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1,0,0.6924937,1130 -145090,COc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1OC,0,0.41517556,5191 -145105,CCC(=O)NCCSc1c[nH]c2ccccc12,0,0.18632282,14922 -145125,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCC)cc1OC,0,0.13648447,18608 -145147,Cc1ccc(S(=O)(=O)NCCCCCC(=O)NC(C)(C)CO)cc1,0,0.20176297,13793 -145152,Cc1ccc(N)cc1CN1CCCC1=O,0,0.30739775,8464 -145189,O=C(OCn1nnc2ccccc2c1=O)c1cccnc1,0,0.09689638,21475 -145196,O=C(Nc1ccc(Cl)cn1)Nc1cccs1,0,0.33681267,7380 -145240,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.25035807,10966 -145246,O=C(O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccco1,0,0.16953447,16078 -145267,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccc(Cl)cc21,0,0.15832914,16923 -145300,COCCNC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.04053092,23413 -145304,CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.11042491,20535 -145308,CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.10470498,20932 -145321,O=C(NCCCN1CCOCC1)c1csc2c1CCCC2,0,0.14806633,17750 -145328,CCCCN(C)C(=O)c1sc2ncn(CC)c(=O)c2c1C,0,0.15167752,17455 -145329,COc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.2623068,10386 -145330,COC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,0,0.14640775,17883 -145369,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3)ccc21,0,0.101193115,21200 -145411,CCC(C(=O)NCc1ccco1)n1nc(-c2ccc(OC)cc2)ccc1=O,0,0.18512183,15008 -145441,CC(C)COc1ccc(C(=O)OCCN2CCOCC2)cc1,0,0.2244513,12358 -145445,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1,0,0.13078974,19047 -145456,O=C1N(CC(=O)N2CCc3ccccc32)CCN1Cc1ccc(Cl)cc1,0,0.32959577,7628 -145487,CC(NC(=O)c1cc2ccccc2o1)C(=O)O,0,0.1591772,16860 -145491,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC,0,0.35017467,6967 -145521,COc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.37548742,6198 -145540,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.26656526,10180 -145549,CSc1ccc(C(C(C(=O)c2cccs2)N2CCOCC2)N2CCOCC2)cc1,0,0.29288873,9009 -145555,CCc1ccccc1N(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.28317162,9428 -145577,COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.12399135,19520 -145585,CC(=O)Nc1cccc(C(=O)Oc2cccc(C)c2)c1O,0,0.31307083,8240 -145600,O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccccc2)CC1,0,0.29625228,8882 -145606,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2CC1C,0,0.11934069,19877 -145617,CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC)cc1)C2=O,0,0.17271185,15829 -145642,COc1ccc(S(=O)(=O)NCCC(=O)NCc2cccs2)cc1,0,0.082953006,22290 -145649,CCOC(=O)CC1Sc2ccccc2NC1=O,0,0.15325187,17324 -145652,CCCCN(C)C(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.30816865,8435 -145664,CC1=NCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.286673,9282 -145670,CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,0,0.33169952,7568 -145676,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1,0,0.31418598,8191 -145694,Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.39685628,5616 -145749,CC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O,0,0.20232013,13760 -145765,Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21,0,0.3883676,5861 -145769,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(OC)cc1,0,0.36281613,6565 -145791,COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1,0,0.23617212,11688 -145794,COc1nc(N(C#N)CC(N)=O)nc(N2CCCC2)n1,0,0.2983521,8809 -145813,O=C(NCc1ccco1)c1cc(-c2cccc(Cl)c2)on1,0,0.4250297,4946 -145826,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccnc3)C2)c1,0,0.42071846,5046 -145851,CCC1=[N+]([O-])C(C)(/C(C)=N\O)N(O)C1(C)C,0,0.24226025,11356 -145852,CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1CC,0,0.23362127,11826 -145886,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCC(=O)O,0,0.09711336,21456 -145891,Cc1ccccc1CNC(=O)Nc1cccs1,0,0.17319565,15793 -145899,CN(CCC#N)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.13547084,18690 -145902,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1,0,0.12780546,19249 -145909,CCOc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.1347655,18755 -145929,CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F,0,0.26109022,10438 -145930,COc1cccc2cc(NC(=O)C3CCCCC3)c(=O)oc12,0,0.234306,11793 -145939,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1,0,0.3494247,6989 -145959,CC1(C)CC(=O)C(/C=N/c2ncccc2C(=O)O)=C(O)C1,0,0.11810693,19969 -145963,CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1,0,0.13724054,18559 -145975,N#CCCn1ncc2ccccc21,0,0.17666256,15553 -145978,COc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.09372032,21673 -145984,O=S(=O)(NCc1cn2ccsc2n1)c1ccc2c(c1)OCCO2,0,0.15599933,17108 -145994,COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,0,0.15294494,17351 -145997,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.14082319,18277 -146000,CC(C)(C)NC(=O)c1ccc(COc2ccccc2Br)o1,0,0.3682044,6412 -146003,COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.6628344,1424 -146010,CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.24527684,11214 -146038,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1,0,0.28414488,9387 -146039,O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.077639066,22518 -146045,COc1ccc(C)cc1NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.29053584,9099 -146053,NC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.18948607,14693 -146055,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2Cl)CC1,0,0.117545694,20008 -146058,COc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1,1,0.70752174,1010 -146061,Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.30455813,8580 -146083,CCOC(=O)N1CCC(NC(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)CC1,0,0.08130665,22361 -146086,Oc1ccc(CNC2CCCCC2)cc1,0,0.363573,6547 -146093,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2,0,0.17483181,15675 -146133,CCN(C(=O)CCc1nc(-c2ccccc2F)no1)c1cc(OC)ccc1OC,0,0.19868453,14032 -146141,C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccncc1,0,0.43089488,4815 -146144,COCCn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.16088736,16727 -146160,COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33496973,7447 -146164,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)ccc21,0,0.23641458,11667 -146169,COc1cccc(-c2cc(C(=O)NCc3ccco3)no2)c1,0,0.38307416,5985 -146193,O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCC2(CC1)OCCO2,0,0.29156193,9062 -146196,CCc1c(C)sc(NC(=O)c2cc(C)on2)c1C#N,0,0.7039322,1039 -146227,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CSc2ncn[nH]2)cc1,0,0.084802814,22209 -146230,O=C(CSc1nnc(NC(=O)CN2CCOCC2)s1)Nc1ccccc1,0,0.112162836,20419 -146235,CCN(CC)CCC(=O)NC(C)(C)Cc1ccc(O)cc1,0,0.24278192,11333 -146253,CC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21,0,0.15160434,17462 -146255,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,0.34301934,7196 -146286,CCCc1[nH]nc2c1C(c1ccc(OC(=O)N3CCOCC3)cc1)C(C#N)=C(N)O2,0,0.25359774,10813 -146288,O=CNCC(=O)NCCc1ccc(Cl)cc1,0,0.13997439,18341 -146303,CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(N)=O,0,0.11475109,20244 -146307,CCNS(=O)(=O)c1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,0,0.111573234,20457 -146311,O=C(O)c1ccc(CSCc2c(F)cccc2Cl)o1,0,0.20660338,13454 -146318,CC(NC(=O)c1cc2ccccc2o1)c1cccs1,0,0.19845018,14046 -146323,CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCc1ccccc1,0,0.13220562,18934 -146325,CCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12,0,0.17249186,15847 -146332,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)n1,0,0.2648312,10270 -146343,COc1ccc(OC)c(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1,0,0.28051722,9535 -146370,C=CCNC(=O)c1ccccc1Cl,0,0.15106751,17504 -146387,CCC1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O,0,0.16071467,16734 -146390,CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1,0,0.07684314,22564 -146394,COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1OC,0,0.23906545,11534 -146406,CCCCN(CC)CCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.11491375,20230 -146407,COCCNc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc12,0,0.38371673,5969 -146411,COCCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O,0,0.08060044,22394 -146443,O=C(CCn1cccc1)Nc1cccc(F)c1,0,0.16843529,16156 -146446,Cn1nc(CC(=O)Nc2ncc(Br)s2)c2ccccc2c1=O,0,0.3162558,8102 -146450,COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.3085519,8423 -146460,CCOC(=O)c1c(C)c(C(=O)NC(C)COC)c(C)n1CC,0,0.2473802,11110 -146479,O=C(Nc1ccccc1)N1CCCN(Cc2ccccc2F)C1,0,0.20272176,13736 -146486,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.2188338,12706 -146498,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.10165341,21159 -146503,COCCn1cc(C(=O)N2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.21188264,13141 -146549,Cc1nn(C)c(C)c1Sc1ccc(Br)cc1,0,0.4269297,4901 -146551,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21,0,0.17260377,15836 -146560,COc1ccc(C2=NOC(C(=O)NC3CCCCC3)C2)cc1OC,0,0.2810169,9516 -146566,COC(=O)n1c(SC)nc2ccccc21,0,0.24866939,11057 -146599,O=C(Cn1c(=O)oc2ccccc21)NCc1ccco1,0,0.107701235,20733 -146622,CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.1875725,14829 -146632,Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1,0,0.77388227,561 -146650,CCCCOC(=O)c1cccc(NC(=O)CC)c1,0,0.15168658,17454 -146664,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.11697317,20058 -146676,CCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1,0,0.09967361,21296 -146689,COc1ccccc1C1N(c2ccc(F)cc2)C(=O)C2CCCN21,0,0.34478107,7127 -146715,O=C(/C=N/O)NCc1ccncc1,0,0.12877904,19179 -146732,CCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OCC,0,0.08958525,21949 -146753,Cc1cccc(CN2CCN(CC(=O)O)C2=O)c1,0,0.11535428,20196 -146788,COc1ccccc1-c1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.71420693,962 -146789,COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.28629574,9289 -146794,COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(OC)c1,0,0.22390099,12395 -146803,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.11902691,19902 -146813,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O,0,0.09023117,21902 -146828,CC(C)NC(=O)Nc1cccs1,0,0.21169245,13150 -146835,CCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1,0,0.1582421,16929 -146854,COc1cccc(Nc2ncc(C(=O)O)c3ccccc23)c1,0,0.3035797,8622 -146855,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.05619099,23235 -146867,COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.34316298,7189 -146885,CCn1c(=O)cc(OCC(=O)O)c2ccccc21,0,0.13215682,18939 -146900,CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C,0,0.39974108,5551 -146918,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1,0,0.035749007,23435 -146924,CCOc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.12550709,19411 -146945,CCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1,0,0.15511858,17175 -146951,CCOCCCNC(=O)C(NC(=O)C1CCC(=O)N1)c1ccc(C)cc1,0,0.07477629,22666 -146954,Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.1387982,18433 -146962,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.4005679,5534 -146967,Cc1cc(=O)n2nc(N3CCCC3C(=O)NCCCN3CC(C)CC(C)C3)sc2n1,0,0.066148795,22977 -146991,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1,0,0.2979563,8823 -147015,CCCC(O)(CCN1CCOCC1)c1ccc(Br)cc1,0,0.25693876,10657 -147050,COCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.16610685,16321 -147060,CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1cccs1,0,0.14054376,18303 -147062,CCOc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.16468564,16441 -147070,CC(=O)Nc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1,0,0.12970415,19123 -147078,CCOC(=O)CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)CC,0,0.105933696,20850 -147101,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCCc1ccccc1,0,0.33944127,7297 -147105,COc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,1,0.11313816,20342 -147106,CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,0,0.399192,5561 -147126,CC(=O)C1C(c2ccc(F)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.15700956,17026 -147131,Cc1ccc(Cn2c(=O)cc(C(=O)O)c3ccccc32)cc1,0,0.20617744,13486 -147137,COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.23929383,11518 -147142,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.14947458,17630 -147163,COc1cccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)c1,0,0.53363156,2942 -147170,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)ccc21,0,0.28063157,9532 -147173,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.06277632,23090 -147187,Cc1ccc2nc(-c3cccnc3)oc2c1,0,0.2622314,10390 -147192,Cc1nc2nc(C)c(CCC(=O)N3CCC4(CC3)OCCO4)c(C)n2n1,0,0.14094172,18270 -147221,CCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.11433648,20268 -147229,CCc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)s1,0,0.3100682,8368 -147230,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.24730594,11117 -147234,COc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)c(OC)c1,0,0.06877247,22889 -147239,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.18813075,14787 -147240,C=C(C)Cn1c(CCNC(=O)CCC)nc2ccccc21,0,0.1728787,15821 -147256,COc1cccc(-c2cc(C(=O)N3C(C)CCCC3C)no2)c1,0,0.33257636,7539 -147257,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.36224496,6581 -147264,COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC,0,0.19935445,13984 -147283,O=C(c1cnc2n(c1=O)CCS2)N(c1ccccc1)C1CCCCC1,0,0.18274224,15142 -147307,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,0,0.32569292,7778 -147317,O=C(NCC1CCCO1)c1ccc(/C=N/O)nc1,0,0.13054639,19068 -147324,Cn1c(=O)c2c(O)cc(=O)[nH]c2n(-c2ccccc2)c1=O,0,0.25800774,10587 -147329,CCOC(=O)C1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1c(OC)cccc12,0,0.250555,10954 -147343,CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1C,0,0.201232,13837 -147345,O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2ccccn2)CC1,0,0.1545006,17226 -147366,CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.23650704,11662 -147415,CCCCNC(=O)C1CC(=O)N(CCC(C)C)C1,0,0.1255484,19405 -147425,COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3159477,8115 -147435,CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0,0.709393,994 -147462,O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1,0,0.3722551,6291 -147470,CCOC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.10164367,21163 -147528,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.22050372,12600 -147561,COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12,0,0.34891674,7007 -147566,Cc1cc(C)c(NC(=O)NC(=O)c2ccc(F)cc2)c(C)n1,0,0.3637301,6544 -147585,CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC,0,0.18676901,14896 -147615,CC(C)=CCC/C(C)=C/CO,0,0.45207345,4369 -147621,C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OP(=O)(O)O,0,0.6072433,2024 -147633,C[N+]1([O-])[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.20588255,13510 -147648,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,0,0.2081622,13348 -147690,Cc1cc(C(=O)NCc2ccccc2Br)no1,0,0.24494302,11231 -147693,COc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1,0,0.24873516,11052 -147709,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1=NCCS1,0,0.11612585,20136 -147736,CCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C,1,0.7795546,533 -147738,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.13149248,18991 -147742,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC2CCCCCC2)cc1,0,0.11990844,19834 -147744,COC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.30652952,8502 -147751,CN(C)CCCNc1cc(Cl)c(S(=O)(=O)N2CCCCC2)cc1C(=O)O,1,0.08764418,22056 -147786,COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)o1,0,0.54919904,2728 -147793,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OCC)c1,0,0.31192774,8286 -147854,COc1ccccc1-c1cn(S(=O)(=O)c2ccc(F)cc2)nc1N,0,0.39887193,5566 -147859,CCCS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.19827089,14061 -147876,Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccccc1,0,0.17655912,15557 -147890,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1,0,0.42048502,5056 -147909,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12,0,0.72394145,893 -147946,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1,0,0.047934987,23352 -147952,O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F,0,0.19042856,14623 -147968,Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.28795812,9216 -147971,COc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.16304371,16577 -148002,CCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.22554246,12308 -148003,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cnccn1,0,0.21851543,12730 -148006,Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.18857923,14762 -148011,CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CC,0,0.37943593,6084 -148050,COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1,0,0.45180035,4376 -148059,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N,0,0.65894914,1462 -148073,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.4154837,5178 -148079,CCNC(=O)N1CCNC(=O)C1CC(=O)OC,0,0.08438555,22233 -148096,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)on2)C1,0,0.11649511,20107 -148108,COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.23445286,11784 -148109,CCCCn1c(C(C)O)nc2ccccc21,0,0.24293129,11328 -148133,Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)c(C)c1,0,0.3115559,8301 -148137,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccccc1,0,0.14423066,18028 -148141,CCCCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.16411495,16492 -148148,O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1c1ccc(F)cc1,0,0.24623038,11164 -148158,CC1(C)NC(=O)N(CCCCOc2cccc(C(F)(F)F)c2)C1=O,0,0.22321908,12435 -148165,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.39830804,5583 -148182,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N,0,0.12048457,19781 -148187,CC(=O)c1cccc(NC(=O)Nc2cccnc2)c1,0,0.16263375,16607 -148188,COc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1Cl,1,0.21762253,12786 -148208,CN1CCC(NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.19685322,14164 -148211,COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.06166553,23114 -148224,COC(=O)CNC(=O)CNC(=O)Nc1ccccc1,0,0.148063,17752 -148225,Cc1cccc(OCCCN2CCCCCC2)c1,0,0.26665142,10174 -148244,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.1618846,16650 -148287,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCO1,0,0.19430259,14361 -148290,Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.11373039,20306 -148294,O=C(O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.17371474,15760 -148304,COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.24794517,11083 -148335,COc1ccccc1CNc1nc2nc(C)cc(=O)n2[nH]1,0,0.20306027,13709 -148343,CCc1cc2c3c(c(=O)oc2cc1O)CCCC3,0,0.49377534,3569 -148359,Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1,0,0.70609325,1024 -148393,CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08816152,22022 -148395,O=C(Nc1c(F)cc(F)cc1Br)C1CCCO1,0,0.24231847,11353 -148406,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccccc1Cl,0,0.1303539,19080 -148438,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.38436854,5957 -148441,Cc1nnc2sc(-c3ccco3)nn12,0,0.116050765,20143 -148466,COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccco1,0,0.19886744,14024 -148477,CCN(CC)S(=O)(=O)c1cccc2nsnc12,0,0.28984985,9130 -148479,C/C=C(\C)CN1CCN(c2ccccc2F)CC1,0,0.2225709,12469 -148480,O=C(O)CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1,0,0.10998765,20564 -148488,NC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1,0,0.23190032,11943 -148498,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1,0,0.08843114,22008 -148507,CCN(CC)c1ccc(NC(=O)c2cccc(C)c2OC)c(C)c1,0,0.6835953,1215 -148511,COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C)on2)o1,0,0.18993482,14663 -148523,O=C(c1ccccc1Cl)N1CCc2ccccc2C1,0,0.22869529,12108 -148526,CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O,0,0.11863416,19928 -148528,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.1192163,19883 -148535,CC1=CC(C)(C)C(C(=O)O)C(C(=O)O)C1,0,0.06874451,22891 -148540,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c(C)c1,0,0.35465956,6803 -148542,O=C(Cc1c(F)cccc1Cl)N1CCCC1,0,0.17801687,15465 -148547,O=C(O)c1ccc(NCc2cccnc2)cc1,0,0.13723521,18560 -148581,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.22781685,12154 -148583,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1C,0,0.37253612,6281 -148594,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.15689822,17035 -148610,Cc1cc(Oc2ccccc2)nc(SCC(N)=O)n1,0,0.16414905,16488 -148629,Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.05992275,23163 -148636,Cc1ccc(C(=O)CC(C(=O)O)n2cccn2)cc1,0,0.18657121,14907 -148642,COc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1,0,0.33201364,7557 -148643,O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1,0,0.1096767,20591 -148648,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2,1,0.25492948,10751 -148674,CCOc1c(Br)cc(CNc2ncn[nH]2)cc1OC,0,0.2968498,8860 -148692,C=CCOc1nc(N(C)C)nc(N(C)C)n1,0,0.24970138,11002 -148725,CC(C)(C)c1cc(C(=S)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O,0,0.4297073,4841 -148726,CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1,0,0.15263706,17379 -148750,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.21443698,12985 -148779,CNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.2408091,11444 -148782,O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.268893,10080 -148791,CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.2241411,12376 -148794,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)cc3F)nc2n1,0,0.24991661,10986 -148801,Cc1cc(C)c(C)c(OCC(=O)NCC2CCCO2)c1,0,0.16057935,16749 -148854,O=C(CN1CCCC1)N1c2ccccc2Sc2ccccc21,0,0.38737372,5884 -148870,COc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.39578536,5647 -148872,C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1,0,0.31106701,8325 -148894,CCn1cc(C(=O)OCc2ccc(F)cc2)c(=O)c2ccc(C)nc21,0,0.31665665,8088 -148926,CC(C)OCCCNC(=O)c1cccs1,0,0.20687827,13437 -148964,CCOc1ccc(NC(=O)c2ccco2)cc1,0,0.2594945,10521 -148979,Cc1ccc(CN(C)CCc2ccccn2)cc1,0,0.2353191,11737 -148981,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.20625266,13475 -148982,CCOc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.12232548,19641 -148987,O=C(c1ncc[nH]1)c1ccccc1C(=O)N1CCOCC1,0,0.057437286,23208 -149013,COc1ccc(CCNC(=O)c2cnn3cccnc23)cc1OC,0,0.16049996,16751 -149024,O=S(=O)(c1cccc(Cl)c1Cl)N1CCCCC1,0,0.1912359,14566 -149034,Cc1occc1C(=O)Nc1c(F)cc(F)cc1Br,0,0.33518514,7441 -149041,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccco1,0,0.23938468,11512 -149054,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1,1,0.40250212,5486 -149055,Cc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.20469677,13595 -149058,CCCSc1nc(C)cc(=O)[nH]1,0,0.13501765,18735 -149059,Cc1cc(C)c(C(N)=O)c(Nc2cccc(Cl)c2C)n1,0,0.6026324,2069 -149064,COC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.07564011,22620 -149083,Cc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1,0,0.04383636,23390 -149106,COC(=O)c1cc(NC(=O)CC2SCCNC2=O)cc(C(=O)OC)c1,0,0.091844626,21800 -149116,COc1ccccc1C(=O)NCCN1CCN(C(=O)c2ccccc2OC)CC1,0,0.12035607,19797 -149119,Cc1cccc(NC2(C(F)(F)F)N=C3SCCN3C2=O)n1,0,0.13032065,19083 -149126,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.30455846,8579 -149129,CCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)n2ncnc2N1,0,0.21745805,12797 -149132,CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1,0,0.74249774,757 -149141,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,1,0.5614602,2584 -149142,CC(=O)c1cccc(N(CC(=O)O)S(C)(=O)=O)c1,0,0.12041295,19790 -149147,COc1cc(CNC2CCCCCC2)cc(OC)c1OC,0,0.3887996,5847 -149159,CCOC(=O)C1CCN(CC(O)COc2ccc(C(=O)CC)cc2)CC1,0,0.21292898,13079 -149164,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1C,0,0.28003573,9564 -149166,COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1,0,0.4204918,5055 -149174,COc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(=O)[nH]3)c2C)cc1,0,0.3003274,8745 -149182,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2N)o1,0,0.3923326,5756 -149211,Cc1ccccc1-c1nnc(SCc2ccccc2)o1,0,0.22590232,12279 -149217,COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12,0,0.8511525,202 -149220,O=C(Nc1ccccc1)NC1CS(=O)(=O)CC1O,0,0.13969827,18366 -149225,COc1cccc(-c2csc(NC(C)=O)n2)c1,0,0.26605466,10209 -149230,CS(=O)(=O)NCc1ccc(C(=O)NC2CCCCC2)cc1,0,0.18800484,14799 -149244,COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N,0,0.115359694,20195 -149258,Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1,0,0.2567584,10664 -149260,CCOC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,0,0.15877153,16890 -149275,CCCC(=O)NC1C2CC3CC(C2)CC1C3,0,0.12030655,19802 -149301,CCc1nnc(SCc2ccc(CSc3nnc(CC)n3N)cc2)n1N,0,0.32841426,7678 -149302,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,0,0.105778486,20861 -149305,CCOC(=O)c1nnc2ccnn2c1N,0,0.10857838,20678 -149308,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.1506247,17535 -149318,CNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1,0,0.32394466,7842 -149330,CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1,0,0.29576197,8909 -149344,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1cccnc1,0,0.12731889,19274 -149359,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18856795,14763 -149374,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C)C2=O)cc1,0,0.14442286,18009 -149375,CCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.11157575,20456 -149383,CC(=O)NCCSCCNC(C)=O,0,0.13191998,18957 -149400,CCOc1ccc(NC(=O)C(C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1,0,0.14972332,17609 -149414,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1,0,0.19335762,14434 -149415,CCOc1cc(C(=O)Nc2ccon2)cc(OCC)c1OCC,0,0.3035132,8625 -149427,CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.2494145,11016 -149446,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.17685169,15540 -149447,CCOC(=O)C1CCCN(C(=O)c2cc3ncc(Br)cn3n2)C1,0,0.07680336,22566 -149456,C=CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.12107054,19742 -149458,O=C(Nc1ccccc1F)c1ccncc1,0,0.15494293,17188 -149459,CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.15444559,17231 -149470,CCCCN1C(=O)NC(NC(C)=O)(C(F)(F)F)C1=O,0,0.12941381,19141 -149475,O=C(O)Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.18412626,15058 -149500,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(Br)ccc1OC,0,0.25553402,10719 -149507,CCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.33617875,7414 -149510,COC(=O)c1ccccc1NC(=O)C1CCCC1,0,0.16348398,16541 -149521,COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F,0,0.740493,772 -149543,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.20079042,13876 -149545,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2,0,0.24251069,11344 -149579,COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.15907419,16871 -149580,COC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.095309824,21568 -149588,COc1ccc(C(=O)c2ccc(N3CCN(C4CC(=O)NC4=O)CC3)cc2)cc1F,0,0.3837003,5970 -149606,COc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.35692516,6738 -149609,CC(C)COc1ccc(C(=O)NCc2ccco2)cc1,0,0.19761752,14103 -149629,CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.11774585,19994 -149633,COc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2,0,0.20141198,13826 -149645,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1,0,0.2658027,10221 -149648,COc1cccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)c1,0,0.39142385,5772 -149651,COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C,0,0.25944653,10525 -149654,COC(=O)C1=C(C)NC(=O)CC1c1cc(Br)ccc1F,0,0.49237323,3598 -149668,CN(C)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1,0,0.08400288,22251 -149730,CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1,0,0.14007954,18335 -149743,COc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl,0,0.27961266,9590 -149745,CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O,0,0.10287017,21065 -149759,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18071905,15284 -149763,O=C(Nc1ccc(Br)cc1Cl)c1cnccn1,0,0.4373933,4661 -149768,N#Cc1ccccc1CSc1nc(O)cc(=O)[nH]1,0,0.31632996,8100 -149774,COC(=O)c1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.30866036,8415 -149794,COc1ccc(NC(=O)Nc2ccc(C)cc2OC(F)F)cc1OC,0,0.272997,9891 -149830,COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C,0,0.1708952,15957 -149834,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,0,0.14385112,18056 -149837,c1ccc(CC2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1,0,0.1312055,19017 -149841,COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1,0,0.18558672,14975 -149842,COc1ccc(C(=O)NCC(=O)O)cc1,0,0.081117846,22371 -149873,Cc1ccnc(N(C(=O)c2cccs2)C(=O)c2cccs2)c1,0,0.23315325,11858 -149876,COc1ccc(C)cc1S(=O)(=O)NC1CCCC1,0,0.17544027,15635 -149882,C=CCc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.37692422,6155 -149898,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1,0,0.32206342,7901 -149909,O=S(=O)(Nc1ccc(F)cc1)N1CCCCCC1,0,0.20956908,13271 -149910,CCOCc1nnc(NC(=O)c2cccs2)s1,0,0.1639897,16502 -149941,COC(=O)c1ccccc1NC(=O)NCc1ccco1,0,0.15520813,17169 -149951,O=C(Cc1ccccc1)Nc1ccccc1CO,0,0.23938872,11510 -149957,Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21,0,0.5395195,2850 -150027,O=C(c1cccc(C(F)(F)F)c1)N1CCCC1,0,0.1421076,18182 -150030,Cc1ccc(C(O)c2nc3ccccc3n2C(C)C)cc1,0,0.5523282,2687 -150042,O=C(COc1ccccc1)Nc1nn[nH]n1,0,0.07634312,22587 -150054,COc1cc(CNC2CCC(C)C2)cc(OC)c1,0,0.20946744,13278 -150057,COc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.07793383,22508 -150058,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1C,0,0.44170097,4572 -150072,O=C(O)c1cc(/C=N\O)ccc1OCc1ccccc1,0,0.48313126,3752 -150077,COC(=O)CSc1ccccc1C(=O)OC,0,0.21910027,12679 -150080,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1,0,0.49106222,3625 -150082,Cc1ccc2c(c1)C1OCCC1C1N2C(=O)C2C(C(=O)O)C3C=CC21O3,0,0.28102994,9515 -150098,COc1cc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)ncn1,0,0.33256426,7540 -150105,CCOCCCNC(=O)CSc1ccccc1,0,0.16974586,16057 -150110,O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1C(F)(F)F,0,0.17875789,15417 -150112,CCOc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1,0,0.32456955,7819 -150164,COc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2,0,0.30840445,8430 -150177,CCOC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1,0,0.15310489,17337 -150200,CCc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)cc1,0,0.23661155,11658 -150212,COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1,0,0.45516667,4302 -150219,CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N,0,0.42759246,4892 -150280,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1,0,0.34809783,7021 -150294,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12855415,19193 -150296,COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.3118631,8290 -150309,CN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.28781494,9222 -150311,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1cccnc1,0,0.07708391,22546 -150312,Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl,0,0.22856554,12110 -150327,CC(C)(C)Oc1ncc(Br)c(OC(C)(C)C)n1,0,0.31642994,8097 -150333,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2O,0,0.119210415,19884 -150363,CC(NC(=O)c1ccccc1Cl)C1COc2ccccc2O1,0,0.29297,9004 -150395,CCC(=O)NCCN1CCN(C(=O)CC)CC1,0,0.08473977,22213 -150400,CC(=O)c1cccc(NC(=O)NCc2ccccn2)c1,0,0.13532655,18704 -150407,CCCc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.5848973,2313 -150415,CCc1nnc(NC(=O)c2cnccn2)s1,1,0.1595933,16828 -150429,COc1cc(OC)c(NC(=O)c2ccco2)cc1Cl,0,0.3445973,7133 -150442,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.17210317,15878 -150461,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(N)=O)c1,0,0.18754715,14830 -150493,COC(=O)c1sc(S(=O)(=O)NCc2cccs2)c(C(=O)OC)c1C,0,0.20908464,13294 -150511,COc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC,0,0.17502463,15664 -150554,CC(C)NC(=O)c1cc(=O)n(C)c(=O)n1C,0,0.16085824,16729 -150556,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.22337852,12424 -150573,CC(=O)Nc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2F)cc1,0,0.13793896,18496 -150583,CCN(CC)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.16747272,16227 -150610,COc1ccc(Br)cc1S(=O)(=O)N1CCOCC1,0,0.17288622,15819 -150611,COc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1,0,0.07042706,22840 -150640,CCn1c(C(O)c2cccc(OC)c2OC)nc2ccccc21,0,0.5774852,2388 -150642,Cc1cc(NS(=O)(=O)c2ccc(Br)s2)no1,0,0.27675065,9730 -150646,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1cccc(F)c1,0,0.31258368,8260 -150647,COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.5344797,2930 -150650,CCC(c1nc2ccccc2c(=O)n1-c1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.23277627,11889 -150668,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.07989086,22422 -150669,Cc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1,0,0.15401779,17268 -150673,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.23091549,12005 -150678,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.23029941,12032 -150681,COc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.24104038,11432 -150706,COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(C)=O)CC2)c(F)c1F,0,0.57939,2370 -150714,CCSc1nc2ccccc2n1CC(=O)OC,0,0.22416161,12375 -150721,CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC,0,0.20377222,13660 -150748,CN(Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.12103723,19745 -150837,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.26383266,10321 -150843,O=C(O)C1CCCCC1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.09371876,21674 -150851,O=C(COc1ccccc1Cl)N1CCN(c2ccccc2F)CC1,0,0.24356544,11301 -150878,CCOC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.2558655,10702 -150881,O=C(Nc1ccc(F)cc1)c1cccnc1N1CCOCC1,0,0.17607006,15584 -150890,Cc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)o1,0,0.42769116,4888 -150893,CC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.090658,21873 -150905,CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)OCC)n1,0,0.13159932,18984 -150908,CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,0,0.22422874,12370 -150914,COc1ccccc1C1(CC(=O)O)CCOC(C(C)C)C1,0,0.16655344,16292 -150917,CCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C,0,0.22798738,12149 -150921,Cc1cc(C)cc(OC(=O)N2CCOCC2)c1,0,0.10229211,21111 -150922,Cn1c(NCc2ccccc2O)nc2ccccc21,0,0.42364934,4967 -150931,CC(C)CCOc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1,0,0.041771874,23398 -150959,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nnc(C)s1,0,0.09946976,21307 -150960,CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.1701672,16018 -150968,COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC,1,0.523779,3081 -150981,O=C(CSc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,0,0.09937204,21314 -151021,CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C,0,0.5288321,3015 -151033,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCN1CCCC1,0,0.12404227,19519 -151050,CC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1,0,0.44263473,4559 -151056,CCCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.3255221,7782 -151069,CNC(=O)c1cc2c(s1)CCCCCC2,0,0.4559142,4283 -151078,CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.20535952,13552 -151086,Cc1c(C(=O)NC2=NCCS2)oc2ccccc12,0,0.28377917,9402 -151098,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.7636763,628 -151109,Cc1c(Cl)cccc1Nc1nc(N)nc(CSCCO)n1,0,0.51587135,3194 -151110,CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC,0,0.2881827,9209 -151112,CCN(CC)c1ccc(CNc2ccc(Br)cn2)cc1,0,0.5733602,2445 -151121,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.123284765,19581 -151127,CCn1cc(C(=O)OCc2cccc(Br)c2)c(=O)c2ccc(C)nc21,0,0.39562875,5655 -151141,COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1,0,0.2339361,11806 -151158,CCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1,0,0.07847449,22477 -151160,CC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1,0,0.18821424,14781 -151164,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1,0,0.3102891,8358 -151207,CCN(CC)C(=O)C(C)N(C#N)c1nc(SC)nc(N(C)C)n1,0,0.18042074,15300 -151223,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2F)cc1,0,0.18211322,15190 -151227,Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1,1,0.31710917,8071 -151266,COCCNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.17826557,15446 -151275,CCCc1c(C)c2ccccc2[nH]c1=O,0,0.27287266,9898 -151279,CCOC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.18595366,14946 -151283,CCc1cccc2c(C#N)cn(CC(=O)N3CCOCC3)c12,0,0.075543456,22624 -151291,O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1,0,0.074915,22656 -151303,Cc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1,0,0.4812349,3792 -151322,CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12,0,0.29152077,9064 -151337,NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.08006282,22415 -151341,COc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,0,0.17867494,15422 -151342,Fc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12,0,0.137982,18493 -151344,CCOc1ccccc1N1CCN(C(=O)c2c(C)noc2C)CC1,0,0.39749163,5606 -151350,CC1=NC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(C)N1,0,0.4507156,4395 -151353,CNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.2583498,10571 -151357,COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC,0,0.53466785,2929 -151368,CC(C)CNC(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.1477708,17769 -151405,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1cccs1,0,0.15846054,16915 -151412,Cc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1,0,0.13701767,18577 -151446,COc1cccc(NS(=O)(=O)c2cc(C)ccc2OC)c1,0,0.336124,7417 -151452,COc1ccc(Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.114520244,20257 -151456,CCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1,0,0.1774483,15494 -151476,COc1cccc(OC)c1C(=O)NCCN1CCN(C(=O)c2c(OC)cccc2OC)CC1,0,0.165175,16396 -151487,CCCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.2135265,13038 -151491,COc1cccc(N2CC(C(=O)NC3CCCCC3)CC2=O)c1,0,0.111019656,20496 -151515,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.30620748,8515 -151525,CC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.36721122,6443 -151540,COc1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1,0,0.14691892,17841 -151546,CCCCCc1nnc(NC(=O)Cc2cccs2)s1,0,0.10164675,21161 -151564,CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O,0,0.24608031,11175 -151581,Clc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.39648983,5629 -151582,Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1,0,0.2275097,12174 -151593,CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.21530575,12925 -151605,NC(=O)c1nn(-c2ccccc2)nc1N,0,0.187406,14849 -151608,COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C,0,0.28165913,9485 -151611,CCCOc1ccc(C(=O)N2CCCC2)cc1OC,0,0.1653817,16384 -151625,CC(=O)c1sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c2c1C,0,0.26964465,10041 -151644,Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1,0,0.6459886,1611 -151666,O=C(Nc1ccon1)c1ccc2c(c1)OCO2,0,0.16008851,16784 -151679,COC(=O)c1c(NS(C)(=O)=O)sc2c1CCCC2,0,0.35894036,6679 -151726,COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC,0,0.35133958,6922 -151770,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.40452784,5440 -151781,CCOc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1C,0,0.2800968,9561 -151798,O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1,0,0.16994841,16032 -151813,Cc1ccc(C(=O)CCNc2ccccc2)o1,1,0.32877633,7660 -151814,COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1,0,0.12131355,19723 -151865,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccncc2)cc1,0,0.0920719,21782 -151880,O=S(=O)(c1cccs1)N1CCc2ccccc2C1,0,0.23835742,11558 -151892,CSc1nnc2c(n1)OC(C)=Nc1ccccc1-2,0,0.47849616,3839 -151896,Cc1cc(Cl)cc(C)c1OCCCCn1ccnc1,0,0.4205398,5053 -151902,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccn1,0,0.18899965,14725 -151908,Cc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.11901833,19903 -151909,Nc1nnc(SCc2ccccc2F)n1-c1ccccc1,0,0.19502974,14316 -151914,CS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1,0,0.18133423,15233 -151934,Cc1cc(C(F)F)n2nc(C(=O)Nc3c(F)cc(F)cc3Br)nc2n1,0,0.4238527,4963 -151946,CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)cc1,0,0.67146826,1335 -151954,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)o1,0,0.3158766,8119 -152020,O=C(c1ccc(Cn2cc(Br)cn2)o1)n1cccn1,0,0.15582277,17128 -152027,Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1,0,0.3835514,5974 -152042,COCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.110895924,20507 -152085,CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12,0,0.33040196,7603 -152090,COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.26080406,10455 -152092,COc1ccc(OC)c(NC(=O)C2CCCC2)c1,0,0.18906546,14722 -152097,COC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1Cl,0,0.16475621,16435 -152117,Cc1cc(Cl)ccc1OCCCC(=O)N1CCOCC1,0,0.12964197,19126 -152120,COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC,0,0.490916,3629 -152140,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.08561473,22162 -152166,CCCCc1c(C(=O)O)cc(OC)cc1C(=O)O,0,0.13605426,18643 -152194,Cc1ccc(-n2ncc(C#N)c2/N=C/N(C)C)cc1,0,0.42681563,4906 -152199,CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1,0,0.34738734,7044 -152221,COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1,0,0.16994451,16033 -152223,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC,0,0.15767895,16972 -152232,Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl,0,0.24625814,11162 -152234,CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C)s1)OCO2,0,0.12395906,19525 -152266,Nc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1,0,0.13192494,18956 -152298,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.11545431,20188 -152317,O=C1CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccccc1,0,0.20219845,13768 -152331,O=C(CCN1CCOCC1)Nc1ccc2c(c1)CCC2,0,0.17423593,15723 -152337,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1Cl,0,0.11251722,20392 -152348,CCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1,0,0.26035076,10479 -152351,Cc1cc(C)cc(OCC(=O)NC2=NCCS2)c1,0,0.1675718,16214 -152362,COCCNC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC)c1,0,0.14851782,17714 -152402,COc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1OC,0,0.16676615,16271 -152406,CCOC(=O)c1cc(-c2ccccc2)sc1N,0,0.40623504,5396 -152410,O=C(Nc1cc(Cl)ccc1O)C1CCCO1,0,0.2159591,12888 -152417,COc1ccc(CCCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1C,0,0.17892377,15405 -152431,CCOC(=O)C1CCN(C2CC(=O)N(c3ccc(OCC)cc3)C2=O)CC1,0,0.2191247,12678 -152434,Oc1ccccc1C(=S)N1CCCCCC1,0,0.24444534,11259 -152437,O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)CC1,0,0.112773985,20377 -152447,CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1O,0,0.20683832,13439 -152464,CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.21504942,12941 -152466,COc1ccc(-c2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.51362205,3234 -152470,O=C(Cc1cccs1)Nc1nnc(-c2ccncc2)s1,0,0.15090647,17517 -152472,CSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O,0,0.13949728,18377 -152490,CC(=O)Nc1nc(-c2cccs2)cs1,0,0.2714746,9961 -152511,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1,1,0.7310698,832 -152518,Cc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C,0,0.17805803,15459 -152536,COCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.1429405,18120 -152616,CCc1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.21772373,12774 -152617,O=C(NCc1ccco1)c1cc(-c2ccccc2)on1,0,0.25828966,10574 -152640,CCc1c(C(=O)Nc2nnc(C3CC3)s2)csc1C,0,0.20198542,13783 -152654,Cc1cc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)cc1OCC(N)=O,0,0.1378274,18506 -152675,CC(C)Cc1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.15572168,17140 -152677,CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1,0,0.17701735,15528 -152737,COc1cccc2cc(C(=O)NC(C)C3CCCO3)c(=O)oc12,0,0.17097326,15950 -152784,CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1,0,0.54687726,2761 -152791,CCCC(=O)Nc1ccc(OCC(=O)OC)cc1,0,0.13588537,18656 -152802,CCOC(=O)c1sc(-c2ccccc2)cc1N,0,0.4457101,4494 -152825,CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.14319703,18106 -152827,CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1,0,0.16169408,16674 -152847,CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1,0,0.13887598,18424 -152853,CCOC(=O)c1ccc(NC(=O)CSc2nnnn2CCCO)cc1,0,0.1261605,19355 -152877,Cc1ccc(C(=O)N2CCCCCC2)cc1Br,0,0.1836237,15084 -152906,CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.33599004,7422 -152947,O=C(CCSc1ccccc1)N1CCOCC1,0,0.10363387,21002 -152949,Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1,0,0.501004,3412 -152956,CCC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.27034685,10008 -152964,C=CCc1cc(C(=O)N2CCCCC2)ccc1O,0,0.17946701,15373 -152973,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1,0,0.6507001,1555 -152974,O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1,0,0.7369666,791 -152982,CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.2799313,9572 -152984,COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1,0,0.3206071,7960 -153002,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,0,0.14463173,17993 -153003,CCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N,0,0.45922098,4203 -153008,CC(C)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.22282337,12458 -153012,Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.4846364,3730 -153017,COC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.1392845,18396 -153028,CCOCC(=O)Nc1cccc(OC)c1,0,0.14962438,17619 -153047,Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccccc2F)n(C)c1=O,0,0.23938167,11513 -153053,CC(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1,0,0.19447339,14352 -153068,CON(C)C(=O)Nc1ccc(Cl)cc1,0,0.16999227,16030 -153071,COc1ccc(OC)c(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.2625832,10373 -153077,CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O,0,0.2391888,11527 -153081,CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC)cc2)cc1,0,0.13229328,18923 -153087,COC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.29537472,8915 -153100,Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)oc1C,0,0.13274485,18892 -153106,COCC(=O)N(Cc1ccccc1)c1ccccn1,0,0.17170094,15905 -153108,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1,0,0.10000764,21269 -153110,CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1,0,0.5143381,3225 -153122,CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,1,0.27921966,9605 -153139,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17142966,15924 -153174,CN(C)C(=O)Oc1ccc(Cl)c2ccccc12,0,0.35511425,6787 -153176,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccccc1,0,0.11158103,20455 -153205,CCCCOc1ccc(C(=O)N2CCC(C)CC2)cc1,0,0.15468119,17211 -153226,O=C(CCC1CCCC1)Nc1ccc(Br)cn1,0,0.21099395,13179 -153243,CC(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.10364789,21001 -153263,COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1,0,0.34909722,7001 -153265,c1coc(-c2nc(-c3ccncc3)no2)c1,0,0.18618363,14931 -153271,CC1CCN(CC(=O)Nc2ccccc2C#N)CC1,0,0.28839868,9193 -153273,N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1,0,0.2060942,13492 -153274,CCCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.18976611,14676 -153280,CCC(Oc1ccc(C)c(C)c1)C(=O)O,0,0.21887302,12704 -153319,CCOc1cccc(C(=O)NC2CCCCC2)c1,0,0.177771,15481 -153348,CC(CCO)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.1892051,14715 -153405,Cc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.27520692,9790 -153408,CCCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.22908363,12090 -153430,Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(c4ncccn4)CC3)c2c1,0,0.7829313,518 -153440,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.094745666,21613 -153454,COc1cc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)cc1Cl,0,0.2717205,9946 -153469,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15105052,17505 -153504,CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N,0,0.30010986,8755 -153535,COCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.4429452,4550 -153557,COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.22367679,12406 -153559,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)on1,0,0.18641809,14919 -153566,CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.3084773,8426 -153580,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c1C,0,0.31467628,8168 -153581,COc1ccccc1Nc1nc(C)cc(C)c1C(N)=O,0,0.39972675,5552 -153612,COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1OC,0,0.1391758,18405 -153620,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3ccc(C)nc23)CC1,0,0.074702084,22668 -153621,CCOC(=O)c1c(C)nc2ncccn12,0,0.07964769,22432 -153623,COC(=O)c1ccc(N2C(=O)CC(NCc3ccccc3)C2=O)cc1,0,0.15732709,17005 -153632,O=C(Cc1cccs1)NCc1ccccc1F,0,0.17704983,15525 -153635,O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Cl)cc1,0,0.12750424,19265 -153645,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1OC,0,0.118374206,19954 -153646,CCOc1ccc(N2C(=O)CCC2=O)cc1,0,0.16945685,16088 -153647,CCC(C(=O)Nc1nc(C)cs1)c1ccccc1,0,0.36148953,6596 -153652,CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.25082153,10942 -153659,O=C(OCc1c(F)cccc1Cl)c1cnccn1,0,0.23928271,11520 -153664,CCn1c(-c2cccc(Br)c2)n[nH]c1=S,0,0.23859558,11550 -153681,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.19024898,14642 -153717,COCCNC(=O)c1ccc(C(=O)NCCOC)s1,0,0.15680975,17044 -153731,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.08156711,22349 -153748,CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.11341592,20326 -153767,CCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.2145152,12982 -153772,COc1cc(OC)cc(C(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.30522105,8550 -153821,CCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2)c1=O,0,0.13978802,18359 -153823,CC(NC(=O)C1CCC1)c1ccc(Cl)cc1,0,0.20894574,13302 -153851,CC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.19119805,14570 -153860,COC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.20448245,13612 -153884,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCOCC1,0,0.06050269,23148 -153897,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N,0,0.30293357,8646 -153931,Cc1ccc(-c2cc(C(=O)NCc3ccccn3)no2)cc1,0,0.2775676,9688 -153932,Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)s1,0,0.5913764,2229 -153938,CCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC,0,0.19557868,14261 -153939,N#Cc1cccc(NC(=O)CCC2CCCC2)c1,0,0.1653219,16389 -153944,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.39731064,5609 -153947,CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCC)cc1,0,0.2162432,12872 -153955,Cc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.2204441,12602 -153960,Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1,0,0.57896936,2374 -153961,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1,0,0.068448365,22898 -153972,CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1,0,0.14989376,17590 -153980,O=C(Nc1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.24101932,11434 -153996,COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N,0,0.3966885,5623 -154003,COc1cccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1,0,0.52416563,3076 -154007,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.1264373,19335 -154015,Cc1sc2nc(SCC(=O)N(C)C)[nH]c(=O)c2c1C,0,0.22875723,12107 -154017,N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.6946258,1107 -154043,CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1C,0,0.15228136,17405 -154063,COc1ccc(CC(=O)Nc2cc(Cl)ccc2O)cc1,0,0.38470036,5945 -154071,Cn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21,0,0.507556,3317 -154080,C=CCN(CC=C)C(=O)c1ccncc1,0,0.17227225,15858 -154081,c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1,1,0.53790927,2871 -154095,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)CC1,0,0.08321651,22281 -154096,COc1cc(Cl)c(C)cc1NC(=O)CSC,0,0.19671,14176 -154110,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1,0,0.50968325,3284 -154115,Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1,0,0.32009554,7976 -154144,O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.102623366,21087 -154160,CCn1cc(C(=O)OCc2ccccc2)c(=O)c2ccc(C)nc21,0,0.31496963,8162 -154163,CC(C)c1ccc(-c2nc(N3CCOCC3)[nH]c(=O)c2C#N)cc1,0,0.63305646,1767 -154174,COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1,0,0.16271022,16598 -154186,CCNS(=O)(=O)c1ccc(OC)c(C)c1,0,0.15413673,17258 -154200,CCCCC(=O)Nc1ccccc1C#N,0,0.17591561,15598 -154207,CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1,0,0.55184567,2691 -154239,CN(C)C(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.20069051,13886 -154254,Cc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1,0,0.23766112,11602 -154276,COc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.40482476,5432 -154287,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCN1C(=O)CCC1=O,0,0.15575406,17137 -154292,Cc1ccc(CC2CC(=O)N(c3ccc(Cl)cn3)C2=O)cc1,0,0.27184364,9936 -154305,CC12CN(C(=O)c3ccccc3)C3(C#N)CC1CCC23C,0,0.35686773,6741 -154371,O=C(Nc1nncs1)c1c(F)c(F)c(F)c(F)c1F,0,0.48775297,3678 -154385,COc1ccc(OCCN(C)Cc2ccccc2)cc1,0,0.37677178,6157 -154456,CNC(=O)n1ccc(C(=O)N2CCCCC2)n1,0,0.08954185,21952 -154464,CCCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21,0,0.32150257,7931 -154469,CN(C)S(=O)(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.10639029,20811 -154477,CCCCC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1,0,0.119637825,19850 -154478,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.18817498,14784 -154482,CC(=O)Nc1ccccc1Sc1ccccc1,0,0.32892776,7653 -154525,CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1,0,0.2753391,9786 -154535,O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1,0,0.45968089,4190 -154563,CCN(CC)CCn1c(NCc2ccc(OC)cc2)nc2ccccc21,0,0.576145,2408 -154593,COc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1,0,0.8231599,300 -154594,O=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1,0,0.32956493,7631 -154655,CCCCC(=O)Nc1cccc(NC(=O)CC)c1,0,0.095979884,21528 -154668,CCN(CC)CCNc1nc2ccccc2n1C,0,0.21359938,13035 -154682,COc1cccc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12,0,0.13014466,19092 -154683,COc1nc(NCC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.36636966,6473 -154687,COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N,0,0.24639395,11150 -154689,O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.21680298,12840 -154690,CN(CCCC(=O)NCc1ccco1)S(=O)(=O)c1ccccc1,0,0.081993535,22330 -154708,CCOC(=O)COc1ccc(CCNC(C)=O)cc1,0,0.12562697,19400 -154755,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.1570279,17022 -154761,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1,0,0.1130595,20351 -154763,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.14893104,17683 -154779,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.2991723,8784 -154789,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1OC,0,0.17047122,15988 -154791,Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O,0,0.2288941,12102 -154792,CCOCCCNC(=O)CCCOc1ccccc1,0,0.15618505,17089 -154795,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14896512,17678 -154804,O=C(NCC(F)(F)F)Nc1cccnc1,0,0.1421225,18181 -154807,Clc1cccc(OCCn2cncn2)c1Cl,0,0.2125626,13101 -154819,CN(Cc1ccccc1)C(=O)Nc1ccccc1,0,0.24030061,11467 -154820,CC(C)(C)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.4290301,4857 -154827,Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1,0,0.18898943,14727 -154838,CCOCCCNC(=O)c1ccccc1SCC,0,0.21874869,12716 -154840,O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1,0,0.22186685,12511 -154883,CCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C,0,0.13257027,18902 -154886,Cc1cc(OCc2nc(-c3cccnc3)no2)c(C)cc1Br,0,0.49584144,3525 -154888,Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1,0,0.6155304,1931 -154896,CCOC(=O)/C(C(N)=NC(C)C)=C(\O)c1ccccc1,0,0.26647857,10185 -154908,COc1cc(NC(=O)C(C)Oc2ccccc2)cc(OC)c1,0,0.22501086,12332 -154914,COc1ccccc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.26057634,10469 -154925,COc1cc(NS(C)(=O)=O)c(OC)cc1NC(=O)c1ccccc1,0,0.21794905,12759 -154931,COc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OC,0,0.30997393,8371 -154934,O=C(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.1605344,16750 -154935,CC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1,0,0.4598062,4181 -154947,O=C(O)c1ccc(COc2cccc(CO)c2)cc1,0,0.23086837,12006 -154971,CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.1546359,17213 -154974,CCOc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,0,0.23314999,11861 -154984,COC(=O)c1cc(COc2ccc3ccc(=O)oc3c2)c(C)o1,0,0.2822595,9468 -154996,O=C(Nc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1,0,0.35758176,6716 -155023,CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC,0,0.22828683,12128 -155038,COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.13587402,18657 -155066,COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC,0,0.13365455,18828 -155084,CS(=O)(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1,0,0.08811055,22024 -155102,O=C(c1cc(-c2ccccc2)on1)N1CCCC1,0,0.21428776,12999 -155133,CCOc1cccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc12,0,0.3549274,6792 -155136,Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.15934362,16847 -155153,O=S1(=O)CCC(NS(=O)(=O)c2cccc3cccnc23)C1,0,0.13605866,18642 -155168,CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O,0,0.45305887,4345 -155170,CCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1,0,0.2859116,9302 -155172,COc1ccc(OC)c(S(=O)(=O)N2C(C)CCCC2C)c1,0,0.1700282,16025 -155174,COCCOc1nc2ccccc2nc1C,0,0.29249552,9020 -155181,CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O,0,0.2581349,10581 -155185,O=c1ccn(Cc2ccccc2)c(=O)n1Cc1ccccc1,1,0.45662048,4262 -155191,COCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.3153692,8143 -155196,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(OC)cc1,0,0.12791155,19242 -155198,COC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1,0,0.2985282,8801 -155220,C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1,0,0.17045379,15989 -155224,O=C(Nc1ccccc1C(=O)NCc1ccc(Cl)cc1)c1ccco1,0,0.34936908,6992 -155229,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.24439073,11262 -155242,Cc1ccc(NC2=CC(=O)CCC2)cc1C,0,0.29754886,8840 -155263,CCNc1nc(N)nc(Oc2ccc(OCCOc3ccc(Cl)cc3Cl)nn2)n1,0,0.65737134,1480 -155272,CC(=O)SCCC(=O)Nc1ccccc1,0,0.15485045,17197 -155280,Cc1cc(O)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.75947237,654 -155281,CCOc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.18415855,15055 -155288,O=C(CN1CCCCC1)Nc1cccc(Br)c1,0,0.20486502,13582 -155315,C=CCc1cc(OC)ccc1OCCON1C(=O)CCC1=O,0,0.07547149,22627 -155318,COc1ccc(Oc2nc(C)cc(C)c2C#N)cc1,0,0.5708068,2470 -155356,CCN(CC)c1ccc(NC(=O)c2ccco2)cc1,0,0.3478232,7030 -155388,CC(NC(=O)Cc1cccs1)c1ccc2c(c1)OCO2,0,0.17856261,15429 -155396,Cc1cc(C)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.4069619,5372 -155397,CCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.08428473,22237 -155410,CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.15010582,17571 -155421,Nc1ccccc1-c1nc2ccccc2[nH]1,0,0.559988,2601 -155426,C/C(O)=C\c1nc(=O)c2c(C)cc(C)nc2n1-c1ccccc1,0,0.6878879,1173 -155435,O=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2,0,0.218433,12738 -155447,COc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O,0,0.2220562,12498 -155450,Cc1ccccc1OC(C)C(=O)NC1CCCC1,0,0.13057719,19063 -155454,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1,0,0.14729123,17813 -155461,CC(CNS(=O)(=O)c1cc(Cl)ccc1Cl)CN(C)C,0,0.30483198,8566 -155463,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1O,0,0.29977402,8763 -155524,COc1ccccc1Oc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.19239295,14500 -155528,CCn1cc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C(N)=O)n1,0,0.16017613,16773 -155543,O=C(COc1ccc2ccccc2c1Br)N1CCOCC1,0,0.16983074,16045 -155576,N#Cc1cn(Cc2ccccc2)c2ccccc12,0,0.49087057,3631 -155589,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.39379406,5709 -155598,CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.14182155,18205 -155599,Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1,0,0.28681725,9275 -155604,CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc2c(c1)OCO2,0,0.10509704,20904 -155635,CC(C)(C)c1ccc(C(=O)Nc2nonc2-c2nc3ccccc3[nH]2)cc1,0,0.8042475,401 -155646,CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.171533,15916 -155647,CCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.0796271,22433 -155662,CCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.5432365,2805 -155665,CC(C)(C)c1cc(Cc2ccccc2)[nH]n1,0,0.27913678,9609 -155668,CC(C)(C)NC(=O)Nc1ccccc1C(N)=O,0,0.1188827,19911 -155669,CSc1nc(C)c(Oc2ccccc2)c(=O)n1C,0,0.16956772,16075 -155675,CCCCSc1nnc(CCC)n1N,0,0.13643433,18613 -155725,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O,0,0.23541956,11727 -155738,COc1cc(S(=O)(=O)Nc2cccnc2)ccc1F,0,0.20821972,13344 -155748,COc1cccc(Oc2ccc(N)cc2)c1,0,0.43132266,4801 -155779,Cc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.36357194,6548 -155789,Cc1cccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)n1,0,0.27901524,9616 -155794,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1OC,0,0.5963137,2165 -155802,O=c1c2ccccc2nc2n1CCS2,0,0.19002457,14655 -155815,NC(=O)c1ccccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.07236104,22775 -155818,COc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)n1C,0,0.43521085,4706 -155819,O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2,0,0.21626948,12869 -155852,COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1,0,0.42682472,4904 -155856,COc1ccc(NC(=O)CCN2CCCC(C)C2)cc1,0,0.15461397,17214 -155874,COc1ccccc1CNC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.13138086,19003 -155898,FC(F)(F)c1nnc2ccc(N3CCOCC3)nn12,0,0.0867885,22104 -155915,O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1,0,0.11514853,20218 -155932,O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCC2(CC1)OCCO2,0,0.4338346,4734 -155997,COc1cc(SC)ccc1C(=O)NCCCOC(C)C,0,0.16489123,16422 -156002,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1Cl,0,0.20049459,13897 -156004,Cc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.06562843,22994 -156007,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1,0,0.5996909,2115 -156008,NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1,0,0.1141182,20285 -156012,COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(C3CCCCC3)C2=O)c1,0,0.15405214,17265 -156025,CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.29844883,8805 -156030,Cc1cccc(OCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)c1,0,0.5035952,3370 -156068,COc1ccc(OC)c(NC(=O)CSc2ccccc2)c1,0,0.27692935,9715 -156071,c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1,0,0.7062742,1023 -156114,CCCCCNC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.12872493,19185 -156116,Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1,0,0.64210355,1647 -156140,Cc1ccc(SCCC(=O)N(C)C)cc1,0,0.23891139,11535 -156150,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.056823432,23225 -156151,Cc1nnc(SCC(=O)N2CCCCC2)s1,0,0.06280346,23088 -156167,CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12,0,0.34733477,7047 -156176,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1,0,0.5003075,3421 -156197,Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1,0,0.6947831,1106 -156211,CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.32484812,7808 -156227,Cc1ccc2nsnc2c1S(=O)(=O)NCc1cccnc1,0,0.3117842,8293 -156236,COC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.22555469,12305 -156239,COc1cc(S(=O)(=O)NCCN2CCOCC2)c(OC)cc1Cl,0,0.13685197,18589 -156264,COc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.08506288,22191 -156275,c1ccc(NCc2nc(-c3ccccc3)no2)cc1,0,0.23396784,11803 -156283,Clc1ccc(COn2nnc3ccccc32)c(Cl)c1,1,0.44186792,4571 -156290,CN1CCn2c1nc(N1CCOCC1)nc2=O,0,0.16970147,16065 -156305,CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.25747317,10619 -156313,CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21,0,0.20797132,13363 -156335,CC(=O)Nc1cccc(NC(=O)c2cc(C)on2)c1,0,0.2587828,10556 -156361,CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1,0,0.42556974,4924 -156388,CC(=O)c1c(C)nn(C(C)CC(=O)O)c1C,0,0.09844579,21378 -156392,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)OC,0,0.48257777,3763 -156429,C=CCN(CC=C)C(=O)C1CCC(C(=O)N(CC=C)CC=C)CC1,0,0.380301,6064 -156434,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1,0,0.25472417,10761 -156453,CCc1ccccc1OCC(=O)NC1CCCC1,0,0.101715416,21154 -156455,CC(C)OCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.119083315,19897 -156468,COc1ccc(Cl)cc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.11457946,20254 -156488,Cc1cc(C)cc(N(C(C)C(=O)N2CCCCC2)S(C)(=O)=O)c1,0,0.13394408,18811 -156494,CCC(=O)Nc1ccccc1Oc1ccccc1,0,0.28357956,9416 -156497,O=C(Nc1ccc(F)c(F)c1)NC1CCCCC1,0,0.10777258,20725 -156502,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.25446165,10775 -156513,O=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.19075678,14602 -156534,Cc1cc(Cl)cc(Br)c1OCCNCC(C)O,0,0.4192039,5089 -156536,CCOC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.29614896,8890 -156570,O=C(CNC(=O)c1cccs1)NC1=NCCS1,0,0.10996524,20568 -156579,C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1,1,0.34422928,7150 -156582,CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.30606595,8521 -156594,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(N)=O)ccc2C)c1,0,0.2685141,10096 -156617,CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1,0,0.1742941,15720 -156619,CCCCC(=O)Nc1ccc(C(=O)NCC(=O)OC)cc1,0,0.07073499,22831 -156622,COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F,0,0.7080827,1003 -156636,COc1ccc(CNC(=O)C2CCNCC2)cc1,0,0.14988202,17591 -156646,CCOC(=O)N1CCN(C(=O)CCSc2ccc(C)cc2)CC1,0,0.124139816,19512 -156653,C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1,0,0.43864185,4640 -156656,Cc1cccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)c1,0,0.23810385,11573 -156663,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1,0,0.16734979,16232 -156681,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl,0,0.1814655,15225 -156695,COc1ccc(CNC(=O)c2ccccc2SC)cc1,0,0.21539764,12922 -156703,CCOC(=O)CSc1nnc(-c2ccccc2OC)o1,0,0.18006411,15322 -156715,O=C(c1ccc(Br)o1)N1CCN(c2ccccc2F)CC1,0,0.1456804,17930 -156719,O=C(NC1CCCC1)c1ccc(Br)s1,0,0.24732246,11116 -156727,CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.21128553,13170 -156731,O=C(OCc1ccccc1)c1ccc(Br)o1,0,0.20508087,13566 -156758,CCOC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1,0,0.14509435,17966 -156790,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1,0,0.1529555,17347 -156792,CC(C)CCSc1nc(N)c(C#N)cc1C#N,0,0.45418754,4325 -156823,C=CCSc1[nH]c(=O)cc(C)c1C(N)=O,0,0.23004092,12046 -156826,COc1ccccc1-c1nc(-c2cccc(C)c2)no1,0,0.4120603,5252 -156827,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1,0,0.4657986,4065 -156903,O=C(COc1ccc(F)cc1)NCC1CCCO1,0,0.11668078,20092 -156905,CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.196048,14229 -156909,COc1ccc(OC)c(S(=O)(=O)NCc2cccnc2)c1,0,0.182886,15136 -156922,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccccn1,0,0.12708431,19293 -156934,CC(=O)N1CCc2cc(NC(=O)c3ccc(C)cc3)ccc21,0,0.26571316,10225 -156935,COc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.21430133,12996 -156942,Cc1cccc(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.196426,14202 -156945,CCc1ccc(OCC(=O)N(C)C)c(Br)c1,0,0.20076357,13879 -156950,CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.1810598,15257 -156954,Cc1ccc2nc(SCCC#N)nc(C)c2c1,0,0.49336302,3580 -156959,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.15470856,17208 -156978,Nc1nnc(SCc2ccccc2Cl)s1,0,0.20651573,13464 -156994,COc1ccc(OC)c(NC(=O)CSC2=NCCS2)c1,0,0.26125222,10432 -157006,COc1ccc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.2187988,12711 -157016,CC1C(=O)CC(c2ccco2)N2C(=O)C3C(C(=O)O)C4C=CC3(O4)C12,0,0.38617167,5914 -157019,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccncc1,0,0.12673381,19316 -157028,CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.21901836,12688 -157034,CCCNc1nc(C)cc(-c2cc(C(=O)Nc3ccccc3)on2)n1,0,0.4996174,3446 -157040,CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.45560676,4293 -157044,O=C1CC2(CCCC2)Oc2ccc(Cl)cc21,0,0.12721545,19283 -157059,NCCCC[C@H]1CN=C(N)N1CCc1cccc2ccccc12,0,0.17594622,15595 -157073,COc1ccccc1C1=NOC(C)(c2sc(-c3ccccc3)nc2C)C1,0,0.79960436,431 -157082,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.23028186,12033 -157085,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.24872899,11053 -157088,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.20220487,13766 -157092,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO,0,0.26657063,10179 -157098,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.22496706,12334 -157112,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)OC)[C@H]1C,0,0.09856306,21371 -157138,COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.19741374,14119 -157144,CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.13792783,18498 -157161,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1cccc(C#N)c1,0,0.14668499,17860 -157201,CC(O)[C@H]1CN=C(N)N1CC1CCCCC1,0,0.16754928,16222 -157225,NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,0,0.35180333,6903 -157234,Clc1cc(I)cc(Cl)c1NC1=NCCN1,0,0.4093021,5313 -157236,COc1cc2c(CCNC(C)=O)c[nH]c2cc1O,0,0.24670188,11140 -157237,Cn1cnc(CCN)c1,0,0.19145171,14552 -157253,Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,0,0.5835375,2326 -157263,CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1,0,0.3803797,6063 -157286,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.19393052,14396 -157294,CNCCC(Oc1ccccc1OC)c1ccccc1,0,0.23095238,12004 -157300,COc1cc(CC(C)N)c(OC)cc1I,0,0.3685649,6404 -157307,NC(CS(=O)O)C(=O)O,0,0.15236062,17397 -157319,CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,0,0.12844482,19200 -157328,CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12,0,0.27630955,9745 -157341,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc2ccccc2c1,0,0.23154688,11961 -157347,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(OC)cc1,0,0.13980632,18357 -157360,CCCC/C=C/C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.67133814,1337 -157369,CCOC(=O)C1=C(C)NC(=O)NC1C(C)C,0,0.16037308,16759 -157382,CCCC/C=C/C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1,0,0.45609507,4277 -157392,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)O,0,0.28686422,9272 -157399,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C,0,0.25983483,10505 -157401,C=CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,1,0.4180128,5125 -157418,CC1=C(C(=O)OCC(Br)(Br)Br)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCC(=O)O,0,0.120214716,19814 -157427,CCOC(=O)C1CCCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.10830118,20699 -157458,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)CC1,0,0.09158262,21815 -157459,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)CC2)cc1,0,0.17306139,15803 -157466,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.117913075,19979 -157469,CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.29275545,9014 -157485,COc1ccc(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.14920363,17654 -157498,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)N2CCCCC2)cn3C)CC1,0,0.07600782,22604 -157500,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1,0,0.44308382,4547 -157529,CC(C)C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.22083867,12580 -157532,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(C)c1,0,0.34703857,7063 -157552,COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCOC,0,0.19257392,14487 -157558,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.17202549,15883 -157560,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.16388541,16509 -157562,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.11750882,20014 -157564,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.13669784,18595 -157585,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.20749839,13402 -157596,COc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)NC(C)C)c1,0,0.2377256,11599 -157597,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2ccccc2)N(C)C31,0,0.29377565,8974 -157602,CCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.10631447,20817 -157613,Clc1ccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)cc1,0,0.7012942,1059 -157614,CCc1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.72397983,891 -157631,CC(C)C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.18002297,15327 -157632,CC[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.15769018,16970 -157649,C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12,1,0.56628925,2518 -157660,CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,0,0.6733842,1312 -157666,COCOc1ccc(/C=C2/Oc3cc(OCOC)cc(OCOC)c3C2=O)c(OCOC)c1,1,0.8211788,310 -157668,COCOc1ccc(C2CC(=O)c3c(OCOC)cc(OCOC)cc3O2)cc1,0,0.5483933,2740 -157685,COCOc1ccc(-c2cc(=O)c3c(O)cc(OCOC)cc3o2)cc1,0,0.47857183,3836 -157694,CC(C)=CCOc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1,1,0.87796426,123 -157702,Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,0,0.7331692,816 -157718,COC[C@]12CN(C)C3C4[C@H](OC)[C@H]1C3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,0,0.30380455,8612 -157733,COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21,0,0.6410318,1663 -157747,CC(O)[C@H]1CNCCN1CCc1cccc2ccccc12,0,0.17794502,15471 -157754,c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,0,0.3684348,6407 -157756,CC(C)(C)CN1CCNC[C@H]1Cc1ccc(O)cc1,0,0.22823888,12133 -157837,COc1ccc(S(=O)(=O)Nc2c(O)ccc3ccccc23)cc1OC,1,0.5188939,3157 -157868,COCOc1ccc(C=O)c(OCOC)c1,0,0.29979667,8761 -157873,CCC(C)[C@H]1CNCCN1CCc1cccc(F)c1,0,0.21862765,12724 -157921,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C,0,0.35019556,6965 -157947,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0,0.74984103,707 -157954,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0,0.35399744,6837 -157982,O=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.14231695,18163 -158024,CC1=C[C@@H](C)[C@@H](c2ccccc2)OC1=O,0,0.19242026,14499 -158026,N#Cc1sc(=O)[nH]c1Cl,0,0.40505493,5427 -158053,NNC(=O)c1ccccc1CO,0,0.18264213,15150 -158055,O=C(O)Cn1cc(F)c(=O)[nH]c1=O,0,0.088281035,22019 -158061,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0,0.11538174,20193 -158063,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1,0.48880827,3664 -158068,COc1cccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1OC,0,0.092082456,21780 -158099,CC(C)CNC(=O)C1Nc2ccccc2C2C=CCC12,0,0.2541413,10790 -158100,CCOC(=O)c1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1,0,0.24261267,11338 -158104,CCOC(=O)c1ccc(NC(=O)c2c(NCc3ccccc3)[nH]c(=O)[nH]c2=O)cc1,0,0.58781123,2279 -158111,Cn1c(N)c(S(=O)(=O)NCc2ccccc2)c(=O)n(C)c1=O,0,0.13201913,18951 -158135,CC(C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1,0,0.15984572,16812 -158137,N#CCc1c(C#N)c(N)nc(N2CCOCC2)c1C#N,0,0.49161237,3611 -158138,CCC(=O)NCCCc1nc(-c2ccccc2)no1,0,0.09672516,21487 -158165,CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.26833624,10103 -158201,O=C(NC1CCCCC1)c1ccc(-c2ccccc2)cc1,0,0.41779402,5130 -158206,O=C(O)c1ccccc1-c1ncc(-c2ccccc2)o1,0,0.25339893,10827 -158232,N#Cc1c(NCc2ccccc2)ccnc1Cl,0,0.39658782,5626 -158241,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.21599059,12885 -158259,CCOC(=O)Cc1csc(NC(=O)c2cccc(Cl)c2)n1,0,0.18089807,15268 -158271,NNC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20707242,13421 -158273,O=P(c1ccccc1)(c1ccccc1)C(O)c1ccccc1,0,0.392911,5735 -158285,Cc1ccc(C(C)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,0,0.82177126,308 -158309,CCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21,0,0.37170348,6302 -158315,Cc1c(NC(=S)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.14207783,18185 -158318,Cn1c2c(c(=O)n1-c1ccccc1)CSCC2,0,0.12782858,19247 -158324,Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1ccc(N(C)C)cc1)C(C)C,0,0.52200365,3106 -158350,N/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1,0,0.29618445,8886 -158353,COc1ccc(Cc2nc3ccccc3c(=O)n2N)cc1OC,0,0.3270324,7721 -158357,O=C(CN1CCOCC1)Nc1cccc(C(F)(F)F)c1,0,0.13991171,18348 -158364,Cc1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2350092,11758 -158379,O=C1Nc2ccc(Br)cc2C12OCCO2,0,0.31790838,8048 -158380,Cc1cccn(Cc2c(Cl)cccc2Cl)c1=O,0,0.37454072,6224 -158411,O=C(CN1CCOCC1)Nc1cccc([N+](=O)[O-])c1,0,0.13133673,19008 -158429,CC(C(c1ccc2c(c1)OCO2)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-],1,0.20400709,13646 -158434,COc1ccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1,0,0.5177752,3167 -158472,CC(C)(C)c1ccc(OCCCCCCN2CCNCC2)cc1,0,0.73593014,796 -158475,CCn1cc(C(=O)Nc2ccccc2C(=O)OC)cn1,0,0.15149608,17472 -158494,O=C(Nn1cnnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.14356458,18078 -158507,CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1,0,0.80464166,398 -158525,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(F)cc1,0,0.58901215,2254 -158534,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.13299298,18883 -158566,O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.2902187,9116 -158573,CC(NC(=O)c1ccncc1)c1ccc(Br)cc1,0,0.25623542,10686 -158583,Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)cc1C,0,0.87422067,136 -158606,COc1ccc(-c2nnc(COc3ccc(Br)cc3C)o2)cc1,0,0.49491388,3548 -158613,CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.2681053,10113 -158622,CCOc1ccc(Br)cc1CNCc1cccnc1,0,0.34569037,7101 -158632,Cc1nnc(SCC(=O)N2CCCC2)n1-c1ccc(F)cc1,0,0.07719596,22538 -158635,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CCCC2)c1,0,0.23375905,11816 -158657,COc1ccc(NC(=O)CCCc2ccccc2)cc1OC,0,0.15030728,17554 -158692,CCn1ncc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1C,0,0.27121472,9973 -158712,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(F)c1,0,0.24121104,11424 -158723,COC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.13246658,18910 -158728,CCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1,1,0.17793646,15472 -158735,CNS(=O)(=O)c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1C,0,0.2163002,12868 -158775,CC(NC(=O)c1ccccc1Br)C1CC2CCC1C2,0,0.23521075,11744 -158801,Nc1c(N=O)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.17896937,15404 -158812,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1,0,0.66818225,1374 -158819,COc1cc(OC)c(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1OC,0,0.6939086,1114 -158823,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(N)(=O)=O,0,0.23740594,11614 -158826,Cc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1,0,0.12532265,19430 -158832,O=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1,1,0.3327074,7531 -158834,CCOc1cc(/C=N/NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)ccc1O,0,0.91394067,51 -158837,Cc1c(Cl)cccc1NC(=O)C1CC2CCC1C2,0,0.19024356,14643 -158852,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.19480972,14330 -158861,CCC1(C)Cc2c(C#N)c(SC)nc(N3CCOCC3)c2CO1,0,0.40193158,5495 -158880,Cc1ccc(C(=O)NCCCn2ccnc2)cc1C,0,0.1560973,17097 -158891,COc1cc(C(=O)Oc2ccc3ccc(O)cc3c2)cc(OC)c1OC,0,0.82558984,287 -158903,COc1ccc(S(=O)(=O)N2CCSC2C)cc1C,0,0.22899252,12095 -158919,COc1ccc(NC(=O)C2CC3CCC2C3)c(OC)c1,0,0.15510021,17176 -158922,N#CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16305657,16574 -158927,O=C(NCc1ccc(Cl)c(Cl)c1)C1CCCC1,0,0.24469809,11245 -158941,O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO,0,0.13531508,18706 -158946,COc1ccc([C@@H](O)[C@@H](N)c2ccccc2)cc1,0,0.3620597,6587 -158947,Cc1ccc(S(=O)(=O)n2cc(CO)c3ccccc32)cc1,0,0.41797405,5126 -158961,COc1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.3529264,6867 -158981,Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1,0,0.45152128,4384 -158985,CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1,0,0.8174135,326 -158987,CC(=O)c1c(O)cc(=O)oc1-c1ccc(C)cc1,0,0.40648967,5387 -158996,O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(Cl)cccc1Cl,1,0.77767295,544 -158998,CC(/C=N/NC(=O)c1ccccc1C)=C\c1ccccc1,0,0.6500581,1564 -159021,O=C(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.3040713,8602 -159024,COc1cccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)c1O,0,0.7133276,966 -159030,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)c(OC)c1,0,0.45210552,4368 -159042,COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C,0,0.28343335,9422 -159046,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)cc1,0,0.22398584,12383 -159051,Cc1ccnc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccccc3C)c2)c1,0,0.6403676,1670 -159075,COC(=O)c1[nH]nc(-c2ccccc2)c1-c1ccccc1,0,0.5906364,2234 -159078,COc1ccccc1-c1nnc(-c2ccc(F)cc2)o1,0,0.3330122,7517 -159081,Brc1ccc(COc2cccc3cccnc23)cc1,0,0.72375214,895 -159119,CCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.44869247,4433 -159122,Cc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1,0,0.86877257,151 -159136,O[C@@H]1Cc2ccccc2O[C@H]1c1ccccc1,0,0.3612072,6607 -159159,O=C(O)c1ccc2cc(-c3ccccc3)[nH]c2c1,0,0.35494685,6791 -159171,COc1ccc(-n2cc([N+](=O)[O-])c(=O)c3ccc(Cl)cc32)cc1,0,0.4521942,4367 -159207,CN(C)CC/C=C1/c2cc(F)ccc2Sc2ccc(Cl)cc21,0,0.80611336,391 -159236,COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](O)C2,0,0.45738783,4238 -159237,COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1,0,0.23276137,11890 -159239,OCc1cccc[n+]1CCc1ccccc1,0,0.22393714,12390 -159242,Cc1c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cccc1[N+](=O)[O-],0,0.5979828,2145 -159282,CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1,0,0.46387,4099 -159319,COc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O,0,0.80110824,420 -159324,COc1ccc(C(=O)OCC(O)COC(=O)c2ccc(OC)cc2)cc1,0,0.2735948,9860 -159340,O=C(NCCN1CCNCC1)c1ccccc1O,0,0.22020952,12618 -159343,NN=C(c1ccccc1)c1ccccc1,0,0.36875108,6399 -159363,CC(NC(=O)c1cccs1)C(S)c1ccccc1,0,0.23365843,11821 -159371,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O,0,0.37659675,6163 -159373,C/C(=C\C(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.2830239,9438 -159378,O=C(NNC(=O)C1CC=CCC1)c1cccc(Br)c1,0,0.08405238,22250 -159394,CN(C)CC/C=C1/c2ccc(F)cc2Sc2ccc(Cl)cc21,0,0.80611336,392 -159404,CN(C)CCO/N=C(\c1ccc(Br)cc1)c1cccnc1,0,0.2503579,10967 -159407,O=Cc1cccc(OC(=O)Nc2ccccc2)c1,0,0.3317407,7567 -159421,Clc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1,0,0.372455,6284 -159450,COc1ccccc1N1C(=O)C(=O)N(C)C1=O,0,0.25326225,10834 -159452,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,0,0.1344519,18781 -159465,CC(C#N)(Cc1ccccc1)Nc1ccccc1,0,0.44912943,4424 -159484,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.25835845,10570 -159503,Cc1cccc(C(=O)Oc2ccc3ccc(O)cc3c2)c1,0,0.7689082,588 -159504,Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.48871124,3668 -159511,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1OC(C)=O,0,0.25685307,10660 -159512,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.22280906,12459 -159538,C=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S,0,0.58357096,2323 -159577,CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.116053335,20142 -159586,CCn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1,0,0.3540526,6835 -159589,Cc1nc2ccccc2cc1C(=O)NCc1ccccc1,0,0.41786042,5129 -159602,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1,0,0.38246217,6007 -159607,COc1ccc(-n2c(CN3CCOCC3)nc3ccccc3c2=O)c(OC)c1,0,0.35362628,6854 -159623,CCOc1cc2c(cc1OCC)C(c1ccc(F)cc1)NCC2,0,0.596658,2157 -159628,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.15262704,17380 -159632,COc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.21741085,12800 -159670,Cc1ccccc1NC(=O)NCc1cccnc1,0,0.11000058,20563 -159684,CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O,0,0.33992958,7284 -159690,Cc1cc(C)[n+](Cc2ccccc2)cc1C(N)=O,0,0.30503213,8556 -159692,O=C(O)/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.69595003,1092 -159730,CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.26812917,10112 -159743,Cc1c(C(=O)N(C)c2ccccc2Cl)cnn1-c1ccccc1,0,0.39828718,5584 -159746,O=C1CCCC(O)=C1Sc1cc(Cl)c(Cl)cc1Cl,0,0.5576,2622 -159749,Clc1ccc(Sc2ccccn2)cc1,0,0.39408025,5701 -159755,Cn1ccnc1SC(C(=O)O)c1ccccc1,0,0.11836582,19955 -159757,O=[N+]([O-])c1cc(CS(=O)(=O)Oc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1,0,0.4226486,4995 -159769,O=C(CCc1ccccc1)Oc1ccccc1[N+](=O)[O-],0,0.22863637,12109 -159775,COc1ccc(C(=O)NCCNC(=O)c2ccc(OC)cc2)cc1,0,0.17839181,15438 -159804,Clc1ccccc1-c1ncc(-c2ccccc2)o1,0,0.51192963,3254 -159805,COc1c2c(cc3ccc(=O)oc13)CCO2,0,0.52880645,3016 -159819,CC(C)(C)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.27884766,9624 -159833,CCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.18996651,14661 -159836,CC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1,0,0.07560685,22621 -159865,Cc1cc(Nc2ccccc2)cc(=O)n1C,0,0.20621344,13481 -159872,C1=NCCc2c1[nH]c1ccccc21,1,0.341773,7228 -159892,CCC(NC(=O)c1cncc(Br)c1)c1ccccc1,0,0.31579545,8124 -159902,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.6445086,1628 -159912,Cc1cc2cc(OCc3ccccc3)ccc2n1C,0,0.4970418,3502 -159914,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1OC,0,0.5548574,2663 -159919,COc1cc(OC)cc(C(=O)NCCSCc2ccc(Cl)cc2)c1,0,0.38681993,5900 -159935,CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1,0,0.20678571,13443 -159938,O=C(/C=C/c1c(F)cccc1Cl)NCc1ccc2c(c1)OCO2,0,0.3526554,6878 -159947,O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.3268608,7730 -159957,CSCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1,0,0.21775262,12771 -159968,Cc1ccccc1NC(=O)OCc1ccccc1,0,0.21737236,12803 -159984,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O,0,0.174135,15731 -159986,COc1ccc(N(C(C)=O)c2nc3ccccc3[nH]2)cc1,0,0.44276592,4556 -159993,C#CCN(CC=C)C(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.14778125,17768 -160033,c1ccc(-c2ccccc2OCCOCCN2CCOCC2)cc1,0,0.3936968,5711 -160034,Fc1ccc(OCCOCCN2CCNCC2)cc1,0,0.21251611,13105 -160049,Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.12371054,19546 -160085,Cc1ccc(C(C)C)c(OCCn2ccnc2C)c1,0,0.32941833,7634 -160092,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.14069416,18291 -160116,Cc1cc(=O)cc(C)n1-c1ccccc1N,0,0.33027276,7609 -160117,CN1C(=O)c2ccc(C(=O)Nc3ccccc3O)cc2C1=O,0,0.36507174,6506 -160130,O=C(Nc1ccccc1)c1ccccc1OCc1ccc(F)cc1,0,0.6071577,2026 -160131,Cc1cc(=O)cc(C)n1-c1ccccc1Br,0,0.32996538,7619 -160132,CC(=O)N1CCN(c2ncnc3ccccc23)CC1,0,0.20604193,13495 -160162,Cc1ccc(O)c(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.5699736,2477 -160164,CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.31354004,8222 -160172,Clc1ccc(Cl)c(-c2nc(-c3ccncc3)no2)c1,0,0.27781203,9675 -160178,CC(c1ccccc1)n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.54581195,2772 -160205,Cn1c(=O)c2c(nc(Oc3ccccc3N)n2C)n(C)c1=O,0,0.21029882,13226 -160211,CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.5452578,2779 -160217,O=C(Nc1cccc2ncccc12)c1ccccc1[N+](=O)[O-],0,0.36551312,6493 -160238,CC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12,0,0.5891619,2251 -160247,NC(=O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1,0,0.27330422,9875 -160264,CN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1)c1ccccc1,0,0.28939548,9145 -160269,O=C(CN1CCCC1)NCc1ccccc1,0,0.15104668,17507 -160275,CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1,0,0.41837868,5115 -160283,COC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.16959466,16071 -160311,Cc1ccc(C)c(OCCCCN2CCNCC2)c1C,0,0.3126633,8258 -160316,Cc1cccc(C(CC(=O)N2CCCCC2)c2ccccc2)c1O,0,0.33973727,7286 -160331,CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.09189021,21795 -160338,COc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.16768843,16208 -160342,C/C=C/c1ccc(OCCOCCNCc2ccccc2)c(OC)c1,0,0.6626193,1429 -160371,COC(=O)c1ccc(CNC(=O)Cn2nnnc2CN(C)C(C)C)cc1,0,0.098550364,21372 -160379,Cc1cc(Cl)c2oc(C(=O)NC3CCC(O)CC3)c(C)c2c1,0,0.51010436,3276 -160397,CCOc1ccc(C(=S)N2CCCC2)cc1OCC,0,0.21241383,13116 -160409,N#CCCOC1(C#CCN2CCCC2)CCCCC1,0,0.18431912,15043 -160410,OCCC1CN(CCCc2ccccc2)CCN1Cc1ccc(F)cc1,0,0.4220887,5006 -160440,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C,0,0.26348454,10338 -160442,CN(C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.364065,6535 -160447,COc1cc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1O,0,0.6938356,1115 -160448,O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.20722346,13416 -160475,COc1ccc(OC)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.5161852,3190 -160491,CCOCCCNC(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.10501874,20912 -160495,Cc1ccccc1C(=O)NC(=S)Nc1ncccn1,0,0.17339437,15782 -160515,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(OC(F)F)cc3)CC2)c1,0,0.22560892,12303 -160523,COc1ccc(OC)c(NC(=O)CNC(=O)c2ccco2)c1,0,0.11438213,20266 -160539,COC(=O)c1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1,0,0.33165163,7570 -160544,Cc1cccc(NC(=O)C2CC2c2ccccc2)c1C,0,0.31261832,8259 -160546,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(F)c(OC)c3)CC2)c1,0,0.2546934,10762 -160548,COC(=O)c1ccccc1NC(=O)CN1CCCCCC1,0,0.14336143,18091 -160561,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.4631682,4115 -160567,Brc1cccc(OCCCCn2cncn2)c1,0,0.18318076,15109 -160569,CC(C)c1ccccc1OCCCN1CCCC1,0,0.27102968,9981 -160576,Cc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1,0,0.5980379,2144 -160584,COc1ccccc1N1C(=O)S/C(=C\c2ccc(C)s2)C1=O,0,0.64816785,1587 -160594,O=c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]c2ccccc12,0,0.6575891,1479 -160603,C=CCS(=O)(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.09804685,21409 -160625,COc1ccc(-c2noc(CN(C)Cc3ccccc3)n2)cc1,0,0.22776003,12162 -160627,OCC1(CCOc2ccccc2)CCN(Cc2ccccc2OC(F)F)CC1,0,0.34371427,7168 -160628,CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1,0,0.4345579,4719 -160635,COc1ccc(C(=O)NCCOC(C)C)cc1OC1CCN(C(C)=O)CC1,0,0.05101421,23314 -160678,COc1cccc(CC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1,0,0.3259935,7761 -160714,COc1ccc(C(=O)C2CCCN(Cc3ccc(F)cc3F)C2)cc1F,0,0.27485913,9806 -160715,COc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1O,0,0.41925994,5085 -160735,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.23225555,11917 -160830,COC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1,0,0.18950625,14691 -160831,CSc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1,0,0.36046195,6636 -160855,O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O,0,0.18549332,14983 -160882,CC(=O)c1cccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c1,0,0.33701932,7376 -160886,CCCc1ccc2oc(C(=O)N3CCC(COC)C3)c(C)c2c1,0,0.26933858,10059 -160889,COCc1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)ccc1OC,0,0.3732266,6258 -160906,COC(=O)CN(C)C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.09751866,21429 -160907,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CSC,0,0.16859132,16146 -160920,Cc1ccc2oc(C(=O)N3CCN(C)C[C@@H]3C(C)C)c(C)c2c1,0,0.30414242,8599 -160925,COc1ccc2[nH]c(CN3CCN(CC=C(C)C)C(CCO)C3)c(C)c2c1,1,0.54907966,2730 -160941,COc1ccccc1CN1CCCC(CNC(=O)c2cccc3ccccc23)C1,0,0.52049214,3131 -160950,CCOC(=O)CCNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.047458943,23358 -160951,COCCN(C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)C(C)C,0,0.12799194,19232 -160974,COc1cccc(CC2(CO)CCCN(Cc3ccccc3Cl)C2)c1,1,0.3431083,7191 -160978,COc1ccccc1N1C(=O)S/C(=C\c2cccs2)C1=O,0,0.52622205,3045 -160979,OCc1c(OCc2cccc(F)c2)ccc2ccccc12,0,0.7839042,516 -160997,Cc1ccccc1CN1CCN(CC2CC2)CC1CCO,0,0.22949953,12069 -160998,Cc1c(C(=O)N(C)CCn2ccnc2C)oc2c(F)cccc12,0,0.28557923,9318 -161007,O=C(CSCc1c(F)cccc1Cl)NCCc1ccccc1,0,0.1871159,14871 -161010,CCOC(=O)c1ccc(OCCOc2ccccc2C)cc1,0,0.44860008,4438 -161014,CCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1,0,0.5687953,2491 -161017,CCOc1cc(Br)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O,0,0.66447365,1401 -161027,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)n1,0,0.44107172,4581 -161034,COCC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.06288998,23085 -161055,COCCN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C(C)C,0,0.101726815,21153 -161066,COc1cc(OC)cc(C(=O)NCC2CCCN(Cc3cccc(C(C)=O)c3)C2)c1,0,0.2890383,9168 -161087,C#CCN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C1CCCCC1,0,0.06810272,22904 -161090,O=C(O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.0791085,22448 -161140,OCCC1CN(CC2CC2)CCN1Cc1ccc(F)c(F)c1,0,0.15176003,17445 -161158,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1,0,0.13844739,18461 -161160,COCCNc1nc2ccccc2n1CC(=O)c1ccc(OC)c(OC)c1,0,0.39084822,5785 -161179,Cc1ccc(C)c(NC(=O)CSc2cccc3cccnc23)c1,0,0.5145651,3219 -161210,Cc1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.16824752,16170 -161232,O=C(CSCc1ccccc1Cl)Nc1ccc(C(=O)O)cc1,0,0.15864275,16902 -161233,CN(c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.2911415,9077 -161261,COc1ccccc1/C=C/CN1CCSCC1,0,0.24010243,11476 -161267,O=C(COc1cccc([N+](=O)[O-])c1)NN1C(=O)c2ccccc2C1=O,0,0.1630537,16575 -161271,O=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.14867003,17706 -161277,CCN1CCC(N2CCN(c3ccccc3OC)CC2)CC1,0,0.2838865,9395 -161279,COc1ccccc1CNC1CCN(Cc2ccccc2)CC1,0,0.3353416,7436 -161282,CC1CCC(N(C)C2CCN(C)CC2)CC1,0,0.31229976,8273 -161286,CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1,0,0.23069008,12014 -161301,COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc(OC)c1OC,0,0.4362129,4689 -161309,CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1cccnc1)(C2)C3,0,0.15998517,16790 -161320,Cc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.4821972,3776 -161330,CCOC(=O)C1CCCCN1Cc1cccc(Oc2ccccc2)c1,0,0.20553084,13534 -161336,Cc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.3143259,8186 -161343,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1cccc(N)c1,0,0.70002073,1069 -161361,O=C(NCCCCc1ccccc1)c1ccccc1F,0,0.18749538,14836 -161362,CN(CC(=O)Nc1ccc(Br)cc1)Cc1ccccc1,0,0.29508913,8930 -161374,O=C(Nc1ccccc1O)c1ccc(C(=O)c2ccccc2)o1,0,0.5317086,2975 -161379,COc1cc(C(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.27322933,9879 -161384,O=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.07307663,22735 -161385,O=C(NC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1Cl,0,0.6452837,1618 -161431,Fc1ccc(N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1,0,0.43621317,4688 -161433,Cc1ccc(SCCNC(=O)c2ccccc2F)cc1,0,0.2751182,9797 -161434,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(C)ccc1OC,0,0.1278323,19246 -161442,Clc1ccccc1CN1CCSCC1,0,0.24404138,11281 -161450,O=C(NCc1ccccc1)c1ccc[n+]([O-])c1,0,0.107177794,20760 -161462,C/C(=N\NC(=O)Cc1ccccc1)c1ccc(Br)s1,0,0.37001228,6353 -161467,Cc1ccsc1/C=N/N=C/c1sccc1C,0,0.68660027,1188 -161481,Cn1c(-c2ccncc2)nc2ccccc21,0,0.30245492,8662 -161490,COc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1,0,0.31266487,8257 -161491,COc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1C,0,0.2967886,8862 -161496,C/C(=N\Nc1nccnc1Cl)c1ccc(O)cc1,0,0.4163263,5161 -161499,Oc1cncc(Cc2ccccc2)c1,0,0.2952903,8921 -161503,COc1ccc(C(=O)NCC(=O)c2ccccc2)cc1,0,0.19999893,13945 -161511,Cc1ccc(C)c(N2CCN(CCCc3ccccc3)CC2)c1,0,0.44377655,4535 -161540,COc1ccc(CCCC(=O)Nc2cc(C)ccc2OC)cc1,0,0.3313519,7578 -161546,CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1,0,0.23667462,11656 -161553,COc1ccc(CCC(C)NCc2ccc(F)cc2)cc1,0,0.42654717,4910 -161558,COc1ccc2oc(=O)c(C(=O)NCc3ccc(F)cc3)cc2c1,0,0.46461895,4084 -161570,COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1,0,0.7536462,686 -161575,COc1ccc(OCCn2ccnc2)cc1,0,0.20240815,13758 -161586,O=C(C#Cc1ccccc1)Nc1ccc(F)cc1,0,0.40665963,5380 -161595,Cc1cccc(CC(=O)N2CCCC2)c1,0,0.14578299,17920 -161609,O=[N+]([O-])c1cccc(-c2nnc(-c3ccccc3F)o2)c1,0,0.35714236,6726 -161614,C/C(=C\c1ccc(Cl)cc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.6877948,1175 -161617,Cc1nc(NC(=O)CN2CC(C)OC(C)C2)sc1C(=O)N(C)C,0,0.1330069,18879 -161624,Cc1ccc(SCC(=O)NCCc2ccccc2)cc1,0,0.21991494,12642 -161629,COc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl,0,0.22579822,12287 -161635,Cc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1,0,0.38099298,6051 -161646,COc1ccc(CCNC(=O)CCCc2ccccc2)cc1,0,0.18950601,14692 -161650,Brc1ccccc1OCCCOc1cccc2cccnc12,0,0.7267445,862 -161658,C(=N/Nc1ccccn1)\c1cccnc1,0,0.23567732,11716 -161687,COc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.1473522,17802 -161697,COc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1,0,0.4078687,5352 -161698,COc1ccc2ccccc2c1CN1CCSCC1,0,0.3092111,8392 -161699,O=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1,0,0.25462747,10767 -161704,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccccc1F,0,0.12097994,19750 -161710,CCOC(=O)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1,0,0.265425,10243 -161752,CNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1,0,0.5497266,2720 -161762,Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1,0,0.58553153,2307 -161779,CC(NC(=O)CSc1ccccc1)c1ccccc1,0,0.3065493,8500 -161782,CC(CCN1CCN(c2ccccc2)CC1)c1ccccc1,0,0.32747617,7707 -161798,Cc1ccc(OCC(=O)N2CCCCCCC2)cc1,0,0.112724446,20381 -161833,COc1ccc(CCC(=O)NC(C)C2CCCO2)cc1,0,0.0951005,21587 -161835,CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccncc1,0,0.10839351,20693 -161848,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC)c(O)c12,0,0.68198967,1228 -161858,Cc1ccc[n+](C(C)C(=O)c2ccc(Cl)cc2)c1,0,0.25692672,10658 -161868,Cc1cccc(OCCCCCN2CCOCC2)c1,0,0.27568227,9775 -161870,O=C(NCCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.1757699,15612 -161881,Clc1ccccc1OCCCCN1CCCCC1,0,0.28959554,9140 -161903,Cc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1,0,0.23787083,11588 -161912,COCCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.26534298,10247 -161916,CC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.3376887,7353 -161929,Cc1cccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)c1,0,0.39315256,5727 -161934,COc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1,0,0.38586274,5918 -161953,Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br,0,0.57975906,2367 -161956,NNc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1,0,0.8361952,251 -161960,COC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.14898238,17675 -161962,CCc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.3334189,7508 -161964,c1ccc(NC(c2ccccc2)c2ccncc2)cc1,0,0.37223426,6293 -161986,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCc2ccccc2)CC1,0,0.19243777,14497 -161989,O=C(CN1CCN(c2ccccc2F)CC1)NCc1ccccc1,0,0.20096289,13865 -161998,COc1ccc(/C=C/C(=O)NC2CC3CCC2C3)cc1,0,0.22238897,12476 -162023,O=C(Nc1cccc2c1CCCC2)c1ccccc1F,0,0.42667904,4907 -162037,O=C(NNC(=O)c1ccc(Br)cc1)c1ccncc1,0,0.11831673,19960 -162041,Fc1ccccc1OCCCn1ccnc1,0,0.21475236,12964 -162044,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1,0,0.58189493,2347 -162075,Clc1ccccc1CN1CCN(c2ncccn2)CC1,0,0.2806434,9531 -162076,CC(C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.14360641,18073 -162078,CC1=NN(C(C#N)c2ccc(F)cc2)C(c2ccccc2)C1,0,0.52553576,3057 -162093,CN(C(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.27417067,9838 -162095,COc1ccc(CCNC(=O)c2cc3cccc(OC)c3oc2=O)cc1OC,0,0.26032254,10481 -162100,O=C(CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.2677489,10127 -162108,CC12CC3CC(C)(C1)CC(C(=O)NCc1cccnc1)(C3)C2,0,0.114265166,20272 -162112,CC(NC(=O)CN1CCCC1)c1ccccc1,0,0.14868854,17701 -162113,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1C,0,0.18074526,15282 -162129,Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,0,0.3030863,8642 -162134,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.19485338,14327 -162147,C=CCN1CCN(C(=O)c2oc3ccccc3c2C)CC1,0,0.20514627,13562 -162165,Cn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.08384736,22258 -162196,CCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1,0,0.45069337,4396 -162217,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccccc1,0,0.11184839,20436 -162219,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1F,0,0.11376731,20305 -162220,COc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.2983743,8808 -162230,COc1cccc(C(C)NC(=O)Cc2cccs2)c1,0,0.18451676,15032 -162235,CCCN1CCC(NC(=O)Cc2ccccc2C)CC1,0,0.15499872,17185 -162247,COc1cc2c(cc1OC)C(c1ccccc1F)NCC2,0,0.49962613,3445 -162290,O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccn1,0,0.3866451,5905 -162293,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3C)n2)c1C,0,0.74162644,768 -162298,COc1cccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)c1,0,0.4494596,4420 -162299,Cc1ccccc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O,0,0.6184549,1901 -162303,CSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.6797401,1248 -162311,O=C(Nc1cccc2cccnc12)c1ccc(Br)cc1Br,0,0.6658341,1389 -162322,O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1,0,0.4175912,5135 -162358,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O,0,0.5835704,2324 -162369,CCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,0,0.43581086,4698 -162394,O=C(NCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.20267959,13741 -162399,COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1OC,0,0.20020944,13925 -162411,O=c1ccnc(Nc2ccc([N+](=O)[O-])cc2)[nH]1,0,0.26757124,10136 -162450,O=[N+]([O-])c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.21078357,13199 -162466,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1,0,0.20833531,13331 -162467,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NCC2,0,0.5848185,2316 -162469,COc1ccc(/C=N\Nc2ccccn2)c(OC)c1,0,0.43899995,4632 -162488,Fc1ccc(OCc2nn[nH]n2)c(F)c1,0,0.10794212,20717 -162498,O=C(Nc1cccnc1)c1cc2cc(Br)ccc2o1,0,0.4115216,5267 -162504,C=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC,0,0.1544482,17230 -162513,CCCCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.16946192,16086 -162516,Cc1cccc(OCCn2ccnc2)c1C,0,0.21916631,12676 -162523,COc1ccccc1N1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.33560956,7432 -162525,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc12,0,0.5291359,3009 -162533,CN(C)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2,0,0.43929866,4624 -162540,O=C(NCC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.12048334,19782 -162559,COc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1,0,0.216326,12866 -162562,Nc1cc(=O)[nH]c(SCCSc2ccccc2)n1,0,0.20496406,13577 -162563,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,0,0.688632,1165 -162580,COc1ccc(-c2c(C)nn3c(N)c(-c4ccccc4)cnc23)cc1OC,0,0.71591246,950 -162598,COC(=O)C(CC(=O)c1ccc(C)cc1)n1cccn1,0,0.17944394,15376 -162604,Cc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.41155756,5266 -162611,O=C(COc1ccc(Cl)cc1)N1CCCCCCC1,0,0.15601887,17104 -162624,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCc1ccccc1F,0,0.34031743,7274 -162643,CCOc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)cc1,0,0.47479755,3896 -162653,CCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1,0,0.13026841,19085 -162685,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.091563694,21818 -162715,Nc1nc(SCc2cccc(Br)c2)n[nH]1,0,0.20258045,13746 -162716,NC(=O)C1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.07717103,22540 -162724,O=c1ccc(-c2ccccc2)nn1Cc1ccccc1F,0,0.47274604,3931 -162732,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.1866497,14900 -162733,Cc1ccccc1CNC(=O)c1cc2ccccc2o1,0,0.30265132,8655 -162739,Cc1ccc(C)c(C(C)NC(=O)C2CCCO2)c1,0,0.19912307,14000 -162745,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)N(C)C)C1,0,0.18528922,14995 -162766,CCOC(=O)CNC(=O)N1CCCC(Cc2ccccc2)(C(=O)OCC)C1,0,0.16952398,16079 -162772,O=C(c1ccco1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.19824843,14063 -162781,CCC(Cc1ccccc1)NC(=O)CCc1ccccc1,0,0.26315853,10351 -162789,COc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1,0,0.49891832,3461 -162813,O=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1,0,0.17450553,15697 -162835,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccccc1,0,0.17301527,15809 -162846,COCC(C)NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.83387357,257 -162884,CCCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.1718241,15899 -162890,CCN(Cc1ccc(NC(C)=O)cc1)CC1CCCN(CCc2cccc(OC)c2)C1,0,0.34312442,7190 -162901,CC(C)N1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.23739122,11616 -162903,COc1cc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc(OC)c1OC,0,0.25123104,10922 -162906,Cc1ccccc1CC(=O)N1CC(C)OC(C)C1,0,0.13249813,18906 -162912,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.064814106,23025 -162926,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(Cl)c1,0,0.48762903,3683 -162930,CN(C)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.48639005,3713 -162949,COc1ccc(C(=O)NCCCOC(C)C)cc1OC1CCN(C(C)=O)CC1,0,0.050052136,23327 -162961,O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.40334344,5469 -162980,COCCN(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.21565713,12905 -162991,COc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.40078285,5529 -162999,Cc1ccccc1CNC(=O)Nc1ccc(Cl)cc1,0,0.31559175,8134 -163000,COc1cc(CN2CCN(CCCc3ccccc3)CC2CCO)cc(OC)c1,0,0.31853664,8029 -163015,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)NC(=O)C2,0,0.556145,2640 -163016,COc1ccc(C)cc1S(=O)(=O)N1CCCC(N2CCOCC2)C1,0,0.16496216,16413 -163025,COc1cc(CN2CCN(CC3CC3)CC2CCO)cc(OC)c1,0,0.22292654,12452 -163029,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CSC)C1,0,0.13488004,18747 -163040,COc1ccc(C(=O)NC(C)CCCC(C)(C)O)cc1OC1CCN(C(C)=O)CC1,0,0.08537911,22174 -163041,COc1cccc(CN2CCN(CC#Cc3ccccc3)CC2CCO)c1,0,0.28761217,9236 -163042,CCOc1ccccc1CN1CCN(Cc2ccc3cccc(OC)c3n2)CC1CCO,0,0.76481616,620 -163048,COCCNC(=O)CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1,0,0.3625751,6573 -163052,CCOC(=O)CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.50879836,3301 -163083,CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,0,0.24773607,11091 -163101,O=C(NCC1CCCN(Cc2cccc(F)c2)C1)c1cccc2ccccc12,0,0.5965979,2159 -163114,CCS(=O)(=O)c1ncc(CO)n1CCc1ccccc1,0,0.51732105,3173 -163120,O=S(=O)(Nc1ccccc1Cl)c1cccc2nsnc12,0,0.32008883,7977 -163123,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)C=C(C)C)C1,0,0.26157895,10418 -163143,O=C(NCc1ccccc1)N1CCN(CCO)CC1,0,0.14958265,17621 -163155,O=c1cc(NCc2ccccc2)[nH]c(=O)[nH]1,0,0.19129883,14557 -163190,OCCOCCn1c(C(CO)Nc2nc(-c3ccccc3Br)cs2)nc2ccccc21,0,0.62087053,1878 -163202,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1,0,0.15506671,17181 -163210,O=C(O)Cn1c(=O)n(Cc2ccccc2)c2ccccc21,0,0.21857728,12726 -163237,Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.39034885,5801 -163241,CCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Br)cc2)C1,0,0.21747361,12796 -163249,O=C1N(Cc2ccccc2)c2ccccc2C12OCCO2,0,0.28545249,9323 -163260,CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.22004291,12628 -163265,CCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.34611386,7092 -163275,Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1,0,0.15531729,17159 -163277,CCCCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.124672644,19473 -163278,CCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(OC)cc2)CC1,0,0.13471627,18759 -163285,CCSCc1nc(N)nc(NCCc2ccccc2)n1,0,0.32880744,7657 -163286,C=CCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,0,0.1420137,18190 -163295,COc1ccc(Cl)cc1NC(=S)NC1CCCC1,0,0.2014948,13816 -163308,CC(CN1CCOCC1)OC(=O)c1ccc(Cl)cc1,0,0.2308408,12007 -163312,COC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1,0,0.4691737,3998 -163327,CC(CN1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1,0,0.3783687,6117 -163330,O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(F)c1,0,0.25654095,10675 -163331,CN1CCCC(OC(=O)c2ccccc2Br)C1,0,0.2690158,10076 -163340,COc1ccc(CC(=O)N/N=C/c2cc(Br)cs2)cc1OC,0,0.49889725,3462 -163344,[N-]=[N+]=NC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.2591662,10535 -163372,O=C(Cc1c(F)cccc1Cl)Nc1nccs1,0,0.25427774,10781 -163376,CCOC(=O)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1,0,0.12613022,19356 -163383,NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1,0,0.44238725,4562 -163401,CCCSC1C(C)=C(C)C(=O)N1Cc1ccccc1,0,0.24197033,11376 -163414,Fc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.19543041,14282 -163429,COc1cccc(NC(=S)NCc2ccc(F)cc2)c1,0,0.3688716,6393 -163430,S=C(NCc1ccncc1)Nc1ccc(Br)cc1,0,0.3447189,7129 -163444,CCCCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.29913267,8785 -163456,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1,0,0.76008004,651 -163474,Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Cl,0,0.41922632,5088 -163492,C=Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1,0,0.31508127,8153 -163501,COc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2OC)cc(C(=O)O)c1,0,0.15337455,17315 -163506,S=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.23999888,11480 -163517,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.68901694,1161 -163521,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.21817553,12752 -163529,Clc1cccc(CNCC2CCCO2)c1Cl,0,0.14536498,17948 -163535,COc1ccc(NC(=S)NC2CCCC2)c(OC)c1,0,0.15297109,17344 -163559,CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,0,0.32576904,7775 -163573,CC(C)(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19537303,14287 -163575,CC(C)CCNC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.3239019,7844 -163630,COc1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1O,0,0.46859345,4006 -163631,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.14348115,18084 -163634,CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.2214633,12541 -163651,C#CCN1C(=O)C2(OCCO2)c2ccccc21,0,0.16302425,16578 -163670,CCN1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.19424605,14369 -163678,CC(=O)Nc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.13117763,19019 -163712,CC(C)C1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.5496802,2724 -163713,c1ccc(Cc2c[nH]c3ccccc23)cc1,0,0.417637,5134 -163715,Cc1ccc(C(=O)NCCCN2CCOCC2)c(C)c1,0,0.14814773,17744 -163716,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(Br)cc1,1,0.59932655,2120 -163720,CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.22682507,12217 -163721,NC(=S)N/N=C1\c2ccccc2-c2c(C(=O)O)cccc21,0,0.33449933,7470 -163731,N#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(Br)c1,1,0.87271106,143 -163741,Cc1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.23741293,11612 -163782,COc1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.20138974,13828 -163785,Cn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21,0,0.7474315,723 -163788,CC(=O)Nc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1,0,0.2102604,13231 -163801,CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.5639079,2555 -163804,C=CCc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.54025894,2835 -163805,COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1,0,0.6587709,1463 -163847,Cc1ccc(C2=N/C(=C\c3cccc(F)c3)C(=O)O2)cc1,0,0.45420846,4322 -163860,CCOc1ccc(/C(C)=N\NC(=O)Cc2ccccc2)cc1,0,0.36406943,6534 -163874,CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.4397051,4618 -163900,Cc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.5321696,2966 -163901,CCOC(=O)N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1,0,0.13539816,18695 -163921,COc1ccccc1CNC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.24536984,11209 -163928,COc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(OC)c1,0,0.4392131,4626 -163941,CC(C)OCCCNC(=O)CCCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.09725009,21448 -163966,Cc1ccccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.24478355,11239 -163973,COc1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc([N+](=O)[O-])c1O,0,0.6949944,1103 -163994,COc1ccc2c(ccc[n+]2CC(=O)c2ccc(C)cc2)c1,0,0.53697026,2887 -164002,NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.15636241,17078 -164050,CCOc1cc(C(=O)NC(C)CCc2ccccc2)cc(OCC)c1OCC,0,0.36904937,6385 -164058,CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccc(C)cc2)C1,0,0.52732384,3034 -164059,CCCCn1c(=O)c(C(=O)Nc2ccccc2N)c(O)c2ccccc21,0,0.61422145,1946 -164081,O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12,0,0.4996552,3442 -164092,CCc1ccccc1NC(=O)CC(=O)Nc1ccccc1CC,0,0.16610336,16322 -164095,Cc1cc(C)nc(Nc2nc(-c3ccccc3)cs2)n1,0,0.5831147,2333 -164097,CN(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.16690733,16260 -164106,COc1ccc(CC(=O)N/N=C/c2sccc2C)cc1,0,0.39520252,5667 -164108,COc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.32881522,7655 -164116,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.20328493,13685 -164121,COc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.7677545,600 -164125,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(OC)ccc2OC)cc1,1,0.49870232,3466 -164138,CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,1,0.4955321,3534 -164161,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(C)cc1,0,0.20595631,13504 -164164,O=C(CSc1ccccc1)NCCc1ccccc1,0,0.23813207,11569 -164202,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.48960745,3649 -164205,COc1ccc(OCC(O)CN(C)C(=O)C(C)Oc2ccccc2)cc1,0,0.21396829,13014 -164210,COC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2,0,0.39320508,5725 -164226,C/C(=N/Nc1ncc(Br)cn1)c1ccc(Br)cc1,0,0.34217772,7220 -164255,C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.49734825,3488 -164266,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1Cl,0,0.29939175,8779 -164267,O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.1722612,15859 -164275,O=C(/C=C/c1ccccc1)Nc1cccnc1Cl,0,0.44107038,4582 -164277,COc1ccc(Cl)cc1C(=O)NCCCN1CCOCC1,0,0.13761927,18527 -164279,O=C(O)c1cc2cc(Oc3ccccc3)ccc2[nH]1,0,0.33882424,7317 -164290,CC(C)NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.3301635,7613 -164294,O=C1c2ccccc2C(=O)N1C1CCCCC1,0,0.28645736,9287 -164325,CCC(C)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.13466898,18766 -164335,Cc1cc(-c2ccccc2)n(-c2ccccc2)n1,0,0.24523717,11216 -164347,CCOC(=O)CN1C(=O)S/C(=C/c2ccco2)C1=O,0,0.3780414,6127 -164354,CN(C)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.32501462,7803 -164355,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,0,0.35817477,6701 -164358,COCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.30438977,8587 -164396,Cc1ccc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c1,0,0.3347388,7461 -164406,CCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.48682794,3700 -164440,Cc1nc2cc(NCc3ccc(Cl)cc3)ccc2n1C,0,0.5267064,3041 -164464,Cc1cccc(C(=O)Nc2cccc3c2CCCC3)c1,0,0.3926515,5746 -164478,c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,1,0.50223595,3394 -164486,Cc1c(Cl)cccc1NC(=O)c1ccco1,0,0.26051688,10473 -164496,O=C(Nc1ccc(Cl)cc1)N1CCOCC1,0,0.10973195,20586 -164505,N#CCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.30091518,8725 -164513,O=C(CCc1ccccc1)NCc1ccc(F)cc1,0,0.2267595,12225 -164514,O=C(NC1C2CC3CC(C2)CC1C3)C1CCCCC1,0,0.12603049,19362 -164521,CC(=O)NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.17765859,15490 -164522,O=C(CNC(=O)c1ccc(F)cc1)c1ccccc1,0,0.20060086,13890 -164532,COC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O,0,0.17786294,15475 -164538,Cc1ccccc1NC(=O)C1C2CCCCC21,0,0.200313,13912 -164543,CC(C)(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)cc1,0,0.40898126,5322 -164567,Cc1nc([N+](=O)[O-])cn1Cc1cccc2ccccc12,0,0.3805392,6060 -164569,COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O,0,0.35433048,6823 -164599,COc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1,0,0.45655808,4265 -164602,CC(C)OCCOc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.6010941,2091 -164606,O=C(Cc1cccc2ccccc12)Nc1ccc(Br)cc1C(=O)O,0,0.26582834,10219 -164621,O=S(=O)(NCCN1CCCC1)c1ccc(Br)cc1,0,0.21959749,12651 -164623,O=C(O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.082410984,22306 -164629,Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C,0,0.40674138,5378 -164643,NC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,0,0.82291704,302 -164646,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.45456344,4312 -164650,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C(=O)O)c1OC,0,0.29313985,8994 -164666,Clc1ccccc1OCCCCN1CCNCC1,1,0.2663006,10193 -164679,Cc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1,0,0.41384262,5221 -164684,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.16554262,16369 -164686,O=[N+]([O-])c1ccccc1/C=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.56956935,2483 -164735,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1,0,0.34975767,6980 -164738,Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2cc(Cl)ccc21,0,0.44549295,4498 -164748,Nc1ccc(OCCc2ccccc2)cc1,0,0.286079,9298 -164778,COC1c2ccccc2C(=O)N1Cc1ccc(F)cc1,0,0.45230922,4363 -164785,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.15573387,17138 -164791,CCN(Cc1ccccc1)C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.37424317,6233 -164821,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccncc1,0,0.21730042,12805 -164829,C=CCn1nc(-c2ccccc2)cc1C(=O)OCC,0,0.2810935,9511 -164832,CCN(C(=O)CCc1ccccc1)C1CCCCC1,0,0.1822969,15171 -164834,COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1,0,0.68799114,1172 -164836,Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN,0,0.6194095,1889 -164838,COc1ccc(CCN=Cc2ccc(O)cc2)cc1OC,0,0.4979031,3479 -164839,CC(=O)Oc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.15269448,17373 -164897,Cc1c(C(=O)Nc2ccc(Nc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.557341,2623 -164902,COc1cc(SC)ccc1C(=O)Nc1nc(C)cc(C)n1,0,0.3601667,6649 -164928,Oc1ccc(Br)cc1CNc1nccs1,0,0.32896018,7651 -164932,O=C(COc1ccc(Cl)cc1)Nc1cc(NC(=O)COc2ccc(Cl)cc2)cc(C(=O)O)c1,0,0.4380327,4653 -164933,O=C(NC1CCC(CC2CCC(NC(=O)C(Cl)Cl)CC2)CC1)C(Cl)Cl,0,0.16939008,16093 -164938,O=C1CCC([N+](=O)[O-])C(c2ccccc2Br)N1,0,0.16887382,16130 -164940,Cc1c(Cl)cccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1,0,0.5375298,2881 -164941,O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1,0,0.4330398,4756 -164956,NS(=O)(=O)c1ccc(CCNC/C=C/c2ccccc2)cc1,0,0.3120583,8283 -164958,O=C(CN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.6654955,1392 -164961,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc([N+](=O)[O-])c1,0,0.1682418,16171 -164965,Cc1ccc(O)c(CNc2nccs2)c1,0,0.29188967,9044 -164972,CC(C)(C)c1ccc(OCCNCc2ccccc2)cc1,0,0.6713807,1336 -164984,O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]ncc2c1,0,0.34953943,6985 -164989,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1,0,0.35405576,6834 -165012,COc1ccc(/C=N/Nc2nncn2N)cc1Br,0,0.3650463,6508 -165033,O=C(NCC1CCCO1)c1cc2cc(Cl)ccc2[nH]1,0,0.18997613,14658 -165070,Cc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1,0,0.28261375,9455 -165085,O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1,0,0.22900982,12094 -165096,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1,0,0.41648158,5158 -165105,Cc1cc(-c2nc3ccccc3c(=O)o2)ccc1[N+](=O)[O-],0,0.4992424,3453 -165144,O=C(O)CC(NC(=O)Cc1ccccc1)c1ccccc1,0,0.12152933,19704 -165147,Cc1c(C(c2ccccc2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.49922395,3454 -165164,CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1,0,0.20597842,13501 -165167,CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O,1,0.622513,1865 -165168,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccncc2)cc1,0,0.22362345,12410 -165196,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(OC)cc1,0,0.36031356,6643 -165210,Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1,0,0.18892764,14732 -165280,Cc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1,0,0.23216566,11926 -165281,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1OC,0,0.18110946,15250 -165301,CCOc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.25041682,10962 -165304,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.24525774,11215 -165333,CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O,0,0.8250795,290 -165341,O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1ccccc1F,0,0.29845574,8804 -165356,Cc1ccc(C)c(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)c1,0,0.37039524,6341 -165360,COc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.36988547,6361 -165365,Cc1ccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)cc1,0,0.25198105,10883 -165385,Cc1cc(Cc2c(O)[nH]c(=S)[nH]c2=O)ccc1OC(C)C,0,0.22412227,12377 -165396,COc1cc(/C=N\NS(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.32152227,7930 -165400,C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O,0,0.65351504,1518 -165405,O=c1[nH]cc(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)[nH]1,0,0.35390216,6844 -165411,Cc1cc(C)nc(NC(=O)c2cccs2)c1,0,0.298864,8795 -165416,Cc1cc(-c2ccccc2)nc2cc(C(=O)OC(C)C)nn12,0,0.32694778,7724 -165424,O=C1C(=O)N(CCCO)C(c2ccccc2)/C1=C(\O)c1ccc(Br)cc1,0,0.23834004,11559 -165425,COc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.17446241,15702 -165430,Cc1c[n+](CC(=O)c2ccccc2)c(C)cn1,0,0.32167834,7922 -165432,C=CCn1c(C)nc2c(cnn2-c2ccccc2)c1=O,0,0.27536663,9784 -165438,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1,0,0.58548903,2308 -165441,Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.34690365,7067 -165442,O=C(C[n+]1ccccc1)Nc1ccccc1[N+](=O)[O-],0,0.13709053,18569 -165446,COc1ccc(-c2cc3ccccc3[nH]2)cc1,0,0.6388883,1689 -165464,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC,0,0.27998737,9569 -165466,COc1ccc(N(C(C)C(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1,0,0.15907821,16869 -165473,Cc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C,0,0.46468103,4080 -165474,COc1cccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1,0,0.3102919,8357 -165478,COc1ccccc1N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.34451053,7137 -165493,CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,0,0.69672894,1087 -165496,CC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.28241435,9463 -165505,O=C(NCC(O)CO)c1csc(Nc2cccc3ccccc23)n1,0,0.35457993,6808 -165508,CC(O)CNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C,0,0.20670357,13448 -165521,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,0,0.7754475,555 -165524,CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.40279102,5481 -165533,COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC,0,0.24266793,11336 -165536,COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(F)cc3)n2)cc1,0,0.5650457,2534 -165554,CCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1,0,0.23694667,11645 -165559,COc1cc(C)c(C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.26008666,10496 -165561,COc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.37567797,6188 -165563,CCN1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,0,0.21844837,12736 -165568,O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(F)cc1,0,0.5321212,2967 -165591,O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc(F)c1,0,0.4812938,3791 -165603,Cc1cc(C)c(NC(=O)C(C)N2CCCCCC2)c(C)c1,0,0.2311818,11987 -165628,O=C1CN(c2ccccc2)C(=S)N1c1ccccc1,0,0.38141742,6041 -165631,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NNC(N)=O)C1=O,0,0.50547236,3342 -165651,Cc1ccc(C)c(NC(=O)CCN2CC(C)CC(C)C2)c1,0,0.14100121,18265 -165654,CCc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.17599604,15592 -165658,Cc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1,0,0.23159638,11955 -165666,C=CCn1c(C(O)c2ccccc2)nc2ccccc21,0,0.34877664,7009 -165676,CCc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.2453521,11212 -165681,CC(=O)Nc1ccc(S(=O)(=O)N(C#N)c2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.24701443,11128 -165688,COc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O,0,0.39191586,5766 -165690,O=C(O)CC(C(=O)O)c1ccc(OCCCCOc2ccc(C(CC(=O)O)C(=O)O)cc2)cc1,0,0.2743715,9829 -165698,Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.58819526,2270 -165704,Cc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,0,0.31075954,8337 -165726,Cn1nnnc1NC(=O)c1ccccc1Cl,0,0.14861669,17707 -165729,NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2,0,0.6535143,1519 -165732,COc1ccc(OC)c(S(=O)(=O)n2ccnc2C(C)C)c1,0,0.28097537,9518 -165740,Cc1ccc(NC(=O)CNC(=O)c2ccc(C)o2)cc1,0,0.1354717,18689 -165744,CSc1ccc(Cl)c(C(=O)N2CCOc3ccccc32)c1,0,0.33516222,7442 -165745,Cc1ccc(S(=O)(=O)N2CCCC2=O)c(C)c1N(C)S(C)(=O)=O,0,0.1602843,16768 -165750,COc1ccc(C(=O)O)cc1NCc1cccnc1,0,0.12398147,19523 -165752,COc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12,0,0.51521575,3210 -165760,Cc1ccc(CNCC(O)c2ccccc2)s1,0,0.32859087,7669 -165771,Cc1ccc(C(=O)/C=C/NNC(=O)c2ccccc2O)cc1,0,0.8112621,360 -165782,CC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C,0,0.13161516,18981 -165795,CN(c1ccc(O)cc1)c1nc(-c2cccnc2)cs1,0,0.45130187,4390 -165801,COc1cc(CNc2nnnn2C)cc(OC)c1OC,0,0.2705156,9999 -165813,CC(=O)Nc1ccc2sc(NC(=O)CN3CCOCC3)nc2c1,0,0.1285595,19192 -165830,O=C(Nc1ccc(Br)cc1)c1ccccc1Br,0,0.28986102,9129 -165834,Fc1ccccc1-c1nc(-c2ccncc2)no1,0,0.1611501,16708 -165846,Cc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1,0,0.44537956,4501 -165849,COc1ccc(Nc2ncnc3ccc(Br)cc23)c(OC)c1,0,0.72271997,902 -165863,Cc1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1,1,0.43975464,4616 -165868,CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.11107692,20492 -165933,CCCc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.4507558,4394 -165942,CC(CN1CCCC1)OC(=O)c1ccccc1Cl,0,0.20675053,13445 -165946,Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,0,0.5780835,2384 -165952,CCCn1nnnc1NCc1cccc(OC)c1,0,0.13072145,19053 -165953,Cn1nnnc1NCc1ccccc1F,0,0.124413766,19494 -165955,COC(=O)CCC(=O)Nc1ccc2oc3c(c2c1)CCCC3,0,0.23438932,11790 -165965,COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC,0,0.5504441,2708 -166001,COc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1,0,0.19675824,14173 -166004,COc1cc(C(=O)NCc2cc3ccccc3n2C)cc(OC)c1OC,0,0.3834296,5976 -166011,Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1C,0,0.32495534,7806 -166018,CCOc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.2814321,9494 -166028,COc1ccc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc1OC,0,0.53969276,2849 -166031,CCOC(=O)N1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.19778275,14092 -166050,O=[N+]([O-])c1ccc(-c2cnc3ccccc3n2)cc1,0,0.55028963,2710 -166070,CCOc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,0,0.80916476,373 -166087,COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.25449032,10772 -166114,CCOCCCNC(c1ccccc1)c1ccncc1,0,0.2736757,9857 -166135,Cc1oc2ccc(O)cc2c1C(=O)c1ccccc1,0,0.63921154,1686 -166138,O=C1Nc2ccc(S(=O)(=O)NCCCO)c3cccc1c23,0,0.2682395,10107 -166142,CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.41474295,5196 -166151,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)nc1,0,0.27400687,9846 -166164,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C(C)(C)C,0,0.16924205,16100 -166179,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1Cl,1,0.21696635,12830 -166200,CCOc1ccccc1NC(=O)Cc1cccs1,0,0.21467549,12970 -166226,COc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.49514195,3541 -166230,COc1ccccc1CCc1nnc(N)s1,0,0.16666225,16278 -166240,CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.08721925,22079 -166269,Cc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1C,0,0.649605,1571 -166273,CC(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.19520028,14297 -166288,COc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1,0,0.38506743,5935 -166294,CC(=O)c1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.32963386,7627 -166313,COc1ccc(OC)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.65657425,1493 -166318,Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1F,0,0.620303,1885 -166330,COC(C(=O)N/N=C(\C)c1ccc(O)cc1)c1ccccc1,0,0.35395467,6839 -166341,Cc1ccccc1NC(=S)Nc1ccccc1,0,0.22230254,12480 -166350,CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S,0,0.36846435,6406 -166353,O=C(CCN1CCOCC1)Nc1ccc(F)cc1,0,0.13055973,19065 -166392,COc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC,0,0.24421868,11274 -166398,Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.14731005,17808 -166410,O=C(Nc1cccc(O)c1)C1CC(c2ccc(Cl)cc2)=NO1,0,0.6163959,1921 -166419,COc1cc2c(cc1OC)C(c1ccccc1OC(C)C)CC(=O)N2,0,0.58709943,2290 -166446,CCC(=O)c1cn(CC(=O)Nc2cccc(C)c2)c2ccccc12,0,0.27765906,9683 -166461,Cc1cccnc1Nc1nc(-c2ccccc2)cs1,0,0.6349887,1743 -166466,Cc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-],0,0.7154761,952 -166469,O=C(COc1ccc(Cl)cc1)NCCN1CCCC1,0,0.16955574,16077 -166482,O=C(CCCCCl)Nc1c2c(nc3ccccc13)CCC2,0,0.63970846,1679 -166491,Cc1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1,0,0.23468119,11773 -166505,CC(C)NC(=O)C(C)Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16197301,16644 -166523,O=C(Nc1ccccc1F)C1COc2ccccc2O1,0,0.30146155,8703 -166525,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)c(OC)c1,0,0.15665428,17052 -166528,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,0,0.34494644,7119 -166547,CC1(C)CC(NC(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)N1,0,0.2995312,8769 -166573,O=C(NCCCCNC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.2539868,10795 -166583,CCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.31314868,8236 -166590,Cc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O,0,0.33083442,7592 -166593,COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1,0,0.53705436,2886 -166595,C=CCOc1ccc(CNCc2cccnc2)cc1,0,0.1979646,14079 -166596,CC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.76798135,599 -166601,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)on1,0,0.6072822,2022 -166617,Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.15165925,17457 -166620,Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,0,0.24293675,11327 -166624,CC(C)(C)OC(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.29479814,8940 -166647,Cc1cccc(C)c1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.104744636,20928 -166648,CC(C)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.32316345,7865 -166654,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1,0,0.5232846,3088 -166680,CC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.569073,2489 -166711,Cc1ccc(N(CCO)C(=S)Nc2ccccc2)cc1,0,0.3161957,8105 -166734,CC(C)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.6373039,1708 -166735,COc1ccccc1N1CCN(/N=C/c2ccccc2C(=O)O)CC1,0,0.25645444,10681 -166745,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21,0,0.36651683,6469 -166755,COC(=O)c1ccc(COc2ccc(C=O)cc2)o1,0,0.37122762,6309 -166803,Cc1cccc(C)c1OCCn1nnc2ccccc21,0,0.3228368,7875 -166807,COC(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.5088807,3298 -166823,CCOc1cccc(CNc2nnnn2C)c1,0,0.124832034,19462 -166825,O=Cc1c(NCCc2cccc(F)c2)c2ccccc2[nH]c1=O,0,0.6103797,1992 -166830,CCOc1ccc(CNCCCSc2ncccn2)cc1OC,0,0.237757,11595 -166840,CC(C)(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,0,0.10503875,20911 -166896,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2C(F)(F)F)C1,0,0.19463196,14338 -166905,O=C(O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.273145,9886 -166927,CCCn1nnnc1NCc1ccc(OC)cc1,0,0.16450316,16457 -166929,COc1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1,0,0.45881444,4216 -166937,CCOc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.35858247,6692 -166954,CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,0,0.31097716,8328 -166968,CC(=O)Nc1ccc(Nc2cc(C)c3ccccc3n2)cc1,0,0.5258017,3049 -167004,COc1cccc2c(Nc3ccccc3C)cc(C)nc12,0,0.7527246,695 -167009,C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,0,0.32342765,7855 -167014,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.18259859,15152 -167024,COc1ccc(CNc2ccccn2)c(O)c1,0,0.26852718,10095 -167039,CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.40051818,5537 -167057,O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1,0,0.16223231,16630 -167067,Oc1ccccc1Cn1nnc2ccccc21,0,0.22566162,12297 -167069,Cc1ccc(CNC2CCCCC2)s1,0,0.32824004,7685 -167077,CCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1,0,0.18795036,14805 -167087,CCN(CC)c1nc(N2CCOCC2)nc2ccccc12,0,0.25380027,10803 -167089,Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)n(C)c(=O)n2C,0,0.25215882,10876 -167099,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,0,0.3643292,6528 -167101,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.6160034,1929 -167112,COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.4957249,3526 -167123,CC(C)(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10511018,20901 -167139,CCOc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.16900362,16116 -167140,Clc1cccc(CNCCCSc2ncccn2)c1Cl,0,0.26221874,10391 -167150,O=C(/C=C/c1ccccc1O)c1ccco1,1,0.78872675,485 -167159,O=C(O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.20996325,13250 -167160,COc1cc(OC)c(OC)cc1CNc1nnnn1C,0,0.24493061,11232 -167173,C[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.18593091,14947 -167183,C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.3235857,7851 -167187,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.40704903,5368 -167188,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1,0,0.35354173,6857 -167209,O=C(NC1CC1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.16007397,16787 -167221,O=C(NCc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,1,0.23586616,11705 -167227,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.13611859,18639 -167231,C#CCNC(=O)C1=C[C@@H](C)[C@H](CCCO)[C@@H](OCC)O1,0,0.17020948,16011 -167232,CC(C)(C)[C@@H]1C=C(C(N)=O)O[C@H](OCCCCO)C1,0,0.1809187,15266 -167249,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.26658392,10178 -167254,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.38177195,6024 -167264,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.71316856,967 -167276,NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2,0,0.5449021,2786 -167295,O=C(O)CN1C(=O)CC(c2ccccc2)CC1=O,0,0.10313244,21041 -167302,Fc1cccc(CNCC2CCCO2)c1,0,0.14808224,17748 -167303,O=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1,0,0.46505252,4074 -167312,CS(=O)(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1,0,0.70576245,1028 -167324,CC(NC(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0,0.3843275,5960 -167326,CC1CCN(CC(O)COc2ccc(OCC(O)CN3CCC(C)CC3)cc2)CC1,0,0.3322359,7548 -167336,Clc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,0,0.61349577,1953 -167341,CCN(CC)c1nc(N2CCN(CCO)CC2)nc2ccccc12,0,0.33655936,7395 -167345,O=S(=O)(c1ccccc1)N1CCN(CCO)CC1,0,0.13227247,18926 -167346,COc1ccc(N2CCN(CNC(=O)c3ccccc3)CC2)cc1,1,0.17048633,15986 -167362,CC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.17440404,15708 -167368,O=C(Cc1c(F)cccc1Cl)NCc1cccnc1,0,0.20792115,13368 -167381,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1,0,0.27577344,9769 -167411,COc1cccc2cc(C(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.16451384,16454 -167415,COc1cc(CNC(=O)c2cnc(C)cn2)cc(OC)c1,0,0.171743,15903 -167417,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.1353883,18696 -167421,COCCN(C(=O)Nc1ccccc1OC)c1nc2ccccc2s1,0,0.40619808,5397 -167443,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.18925868,14708 -167461,Cc1c(Cl)cccc1NC(=O)CCN1CCC(C(N)=O)CC1,0,0.10317242,21038 -167464,COc1nc(Nc2cccc(F)c2)nc(OC)n1,0,0.39826342,5585 -167471,C#CCOc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.41822207,5119 -167480,COc1ccc(Nc2nc(C)cc(C)c2C#N)c(OC)c1,0,0.63052016,1788 -167482,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.17858921,15428 -167484,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.07538059,22631 -167511,CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.22501549,12331 -167513,CCCn1c(COc2ccccc2OC)nc2ccccc21,0,0.38182718,6021 -167515,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)c(C)c1,0,0.08553076,22167 -167522,CC(C)Oc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.31403354,8196 -167536,CCC(=O)c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.34491053,7121 -167564,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C,0,0.2916054,9059 -167573,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.22665405,12231 -167575,Cc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,0,0.64863867,1581 -167584,COc1ccccc1N1CCN(c2nc(C)cc(C)c2C#N)CC1,0,0.5893712,2248 -167586,COC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.44739997,4463 -167588,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1Cl,0,0.1326404,18899 -167590,Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)NC1CCCCC1,0,0.1259132,19368 -167608,CC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)NC(=O)N1,0,0.40773717,5353 -167614,COc1ccc(OC)c(CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.16326095,16558 -167620,CCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.17182589,15898 -167630,CCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.5694735,2484 -167632,COc1ccccc1/C=N/NC(=O)c1cccc2ccccc12,0,0.7500984,705 -167640,COc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC,0,0.40024567,5544 -167655,COc1ccc(CNCc2ccncc2)c(OC)c1,0,0.2717726,9944 -167659,CCn1nccc1C(=O)Nc1cccc(C)c1C,0,0.170821,15964 -167666,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.187966,14803 -167677,Cc1ccc(C)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1,0,0.29129335,9070 -167680,COCCCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O,0,0.32772815,7697 -167683,CCOCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.28507116,9342 -167693,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)nc(C)n1,0,0.30348867,8626 -167699,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.28037798,9545 -167714,COc1ccc(NC(=O)C2CC(c3ccccc3O)=NO2)cc1OC,0,0.4321666,4776 -167716,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Cl)cc1,0,0.4684424,4011 -167730,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.17955771,15368 -167739,CC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.17270164,15830 -167743,Cc1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.15036403,17551 -167749,Cn1c(=O)c2sccc2n(Cc2ccc(Br)cc2)c1=O,0,0.40610817,5401 -167752,c1ccc(CCNCc2cccnc2)cc1,0,0.22055179,12597 -167753,O=Cc1ccc(OCCN2CCCC2=O)cc1,0,0.18330313,15101 -167781,C=CCc1cccc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.13314514,18870 -167784,COc1ccc(C)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.363001,6560 -167794,CC1(C(=O)O)CCC(C(=O)Nc2ccc(F)cc2)C1(C)C,0,0.15588355,17121 -167801,COC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1CC2,0,0.32268733,7882 -167821,Cc1c(Cl)cccc1NC(=O)CCN1CCOCC1,0,0.13969396,18367 -167834,Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1,0,0.6932334,1121 -167840,O=C(Oc1ccc(F)cc1)N1CCOCC1,0,0.08563306,22159 -167860,COc1ccccc1-c1c(C(F)(F)F)oc2c(CN(C)C)c(O)ccc2c1=O,0,0.7576999,665 -167868,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.17481309,15678 -167874,Cc1nnc(NC(=O)CSc2ccccc2N)s1,0,0.086825065,22101 -167879,COc1cccc(C(=O)Nc2ccncc2)c1OC,0,0.2218326,12514 -167913,Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1,1,0.8671459,154 -167924,COc1ccc(CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)cc1,0,0.7022722,1055 -167930,CCCCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.63219345,1776 -167965,OC(CNCc1ccncc1)c1ccccc1,0,0.21804518,12758 -167966,CC(Cc1nnc(N)s1)c1ccccc1,0,0.18454653,15031 -167973,CC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.32500073,7804 -167994,COc1ccc(NC(=O)COc2ccccc2)cc1NC(=O)c1ccco1,0,0.27577344,9770 -168049,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1016821,21157 -168057,COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O,0,0.23071109,12012 -168058,Cc1ccc(CNCCCSc2ncccn2)cc1,0,0.1940802,14385 -168070,O=C(O)c1cccc2c3c([nH]c12)CCCC3,0,0.14819868,17740 -168082,S=c1[nH]c2ccccc2n1CCOc1ccccc1,0,0.33342552,7507 -168084,O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,0,0.28675407,9279 -168093,C=CCNc1nc(Nc2cc(Cl)ccc2OC)nc(OC)n1,0,0.5315879,2976 -168107,CC(NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.310919,8332 -168117,CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1,0,0.09414872,21647 -168122,Cc1ccc(-c2csc3nc[nH]c(=O)c23)c(C)c1,0,0.6473947,1593 -168129,C=CCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,0,0.20057611,13893 -168133,Cc1cnc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1,0,0.2952263,8925 -168141,COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1OC,0,0.2867539,9280 -168152,CN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.41625032,5164 -168160,COc1ccc(CNC(=O)c2cccnc2)cc1,0,0.10935028,20618 -168161,O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1,0,0.46019983,4176 -168168,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1O,0,0.56402487,2552 -168171,Cc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1Cl,0,0.18830208,14776 -168178,Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1,0,0.66504896,1396 -168201,NCCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.495964,3522 -168213,C=CCN1C(=O)C2(OCCCO2)c2ccccc21,0,0.15697443,17031 -168218,Cc1sc2nc[nH]c(=O)c2c1-c1ccc(F)cc1,0,0.6529869,1527 -168221,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1,0,0.21896052,12692 -168226,CC(=O)c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,0,0.1176891,19998 -168256,O=C(CN1CCCC1)Nc1ccc(F)c(Cl)c1,0,0.219068,12682 -168258,COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.4931057,3584 -168261,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,0,0.63338584,1761 -168271,Cc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1,0,0.2709114,9986 -168276,CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.3402887,7276 -168306,O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccccc1F,0,0.20569696,13522 -168311,COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.28601122,9300 -168314,Cc1cccc(NC(=O)C(C)C(=O)c2ccccc2)c1,0,0.16576672,16351 -168316,CCOc1ccc(OCc2ccc(C(=O)N(C)c3ccccc3)o2)cc1,0,0.5763846,2406 -168322,CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c(OC)c1,0,0.2291653,12085 -168326,Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O,0,0.6429318,1638 -168331,CC1C(=O)C(C)C(c2cc(Br)ccc2O)NC1c1cc(Br)ccc1O,1,0.5245757,3072 -168348,CCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1,0,0.4526853,4356 -168350,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.23542508,11726 -168367,CC(NC(=S)NC1CCCCC1)c1ccccc1,0,0.2714429,9963 -168382,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.22599873,12273 -168388,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1,0,0.12246619,19631 -168390,Cc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1,0,0.36015308,6650 -168407,COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.32901892,7648 -168413,CCC(C)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2CC)cc1,0,0.1875161,14835 -168427,CCOc1cc(C2NC(=O)c3ccccc3O2)ccc1OC,0,0.4276222,4890 -168457,N#Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.11227974,20410 -168464,CCOc1ccc(C2=CSC3=NCCN23)cc1Cl,0,0.4926981,3593 -168488,Cc1ccccc1NC(=O)CN1CCOCC1,0,0.11268877,20383 -168493,COc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.28832963,9198 -168502,Cc1cccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)c1,0,0.39079413,5787 -168504,Cc1cc(C)cc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.22679776,12222 -168508,CCOC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.2118273,13145 -168526,COc1ccc(C(=O)n2c(N)nc3ccccc32)cc1OC,0,0.41344473,5225 -168535,Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1,0,0.52829164,3019 -168548,CC(C)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O,0,0.20320858,13698 -168556,COc1ccc(C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c(OC)c1,0,0.27048904,10002 -168568,CCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.26270992,10370 -168575,CC(C)CCOc1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.40341607,5468 -168583,Cc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl,0,0.2013586,13831 -168600,COc1cc(SC)ccc1C(=O)N1CCc2ccccc21,0,0.4231998,4983 -168618,CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O,0,0.6757639,1285 -168625,CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.1455532,17939 -168630,Cc1ccc(NC(=O)C2C3CCCCC32)cc1[N+](=O)[O-],0,0.18434288,15041 -168644,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)CC(C)N1,0,0.32592475,7764 -168652,CCCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.6362785,1722 -168655,Cc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.47699112,3864 -168664,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC,0,0.120853394,19760 -168670,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1OC,0,0.12816106,19216 -168671,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,0,0.09859065,21369 -168695,COc1cccc(NC2=NCCCS2)c1,0,0.21865527,12721 -168703,CCOc1ccc(C2=CSC3=NCCN23)cc1,0,0.32183433,7915 -168709,Cc1nc(NCCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.5922357,2214 -168732,NS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.3789543,6100 -168735,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1,0,0.47676486,3867 -168736,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.37082303,6329 -168748,COc1cc(C(=O)NCC2(c3ccccc3)CCCC2)cc(OC)c1OC,0,0.29770067,8832 -168767,COCc1cc(C)nc(Nc2ccccc2OC)c1C#N,0,0.50593626,3333 -168785,Cc1[nH]c2ccc3ccccc3c2c(=O)c1C/C=C/Cl,0,0.68084973,1242 -168787,Clc1ccc(C2Nc3cccc4cccc(c34)N2)c(Cl)c1,0,0.81613874,334 -168788,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1,0,0.30529132,8543 -168831,C[n+]1ccccc1/C=C/c1ccc(F)c(F)c1,0,0.4376589,4657 -168833,Cn1c(Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.3316841,7569 -168849,COc1ccccc1/C=C1\C(=O)Nc2ccccc21,0,0.82688594,282 -168854,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.23995247,11484 -168858,COc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1,0,0.4215602,5025 -168859,COCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.119994335,19828 -168869,CCN1C(=O)CSC1=Nc1ccc(OC)cc1,0,0.23523015,11743 -168878,Cn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.26993343,10025 -168884,CCn1c(SCCN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19958656,13968 -168892,CC1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.61681926,1916 -168902,CC1CCN(C(=O)Cn2nnc(-c3ccc(N)cc3)n2)CC1,0,0.074350886,22681 -168908,O=c1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)[nH]1,1,0.89812434,72 -168910,COc1ccc(NC(=O)c2ccc(C)cc2)cc1,0,0.30266416,8654 -168912,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.19752131,14106 -168938,COCCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.2923315,9026 -168950,Cc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1O,0,0.20623365,13478 -168951,O=C(Cc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.37171057,6301 -168969,Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1,0,0.29420498,8958 -168974,COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)C(=O)NC2=S)cc1,0,0.6026926,2068 -168976,Cc1cccc(C)c1NC(=O)CC(C)c1ccccc1,0,0.1786186,15424 -169009,Cc1cccc(OCc2nc3ccccc3n2C)c1,0,0.42364743,4968 -169015,Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.24497734,11229 -169024,O=C(N/N=C/c1cccnc1)c1ccccc1Br,0,0.28680235,9276 -169025,CCc1c(C)nc2ncnn2c1Nc1ccccc1C,0,0.25499606,10744 -169034,N#CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.252936,10847 -169039,COc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1,0,0.35451916,6811 -169048,COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.19039802,14629 -169053,COc1ccc(CN2CCN(c3ccccc3OC)CC2)cc1OC,1,0.35193917,6899 -169061,CCOc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.25495073,10750 -169072,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.08351005,22271 -169076,Cc1cc(C)cc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.3219863,7906 -169089,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.2886029,9186 -169090,NC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2,0,0.2129958,13072 -169103,COCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.11115755,20488 -169111,Cc1ccoc1C(=O)Nc1cccc2ccccc12,0,0.46613064,4060 -169115,COc1cccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)c1,0,0.08032594,22404 -169136,Cc1ccc(N=C2NC(=O)CS2)cc1C,0,0.39119697,5777 -169151,COc1ccc(NC(=O)c2ccco2)c2ccccc12,0,0.45467576,4309 -169152,Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.30226475,8672 -169153,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc(Cl)ccc1O,0,0.31276965,8250 -169163,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.20499587,13575 -169181,O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.20386751,13652 -169184,COc1ccccc1C(=O)NNC(=O)c1cccc(O)c1,0,0.12827016,19209 -169202,Cc1ccc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,0,0.406587,5383 -169215,C=CCOc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.46797505,4016 -169224,CCn1ccnc1C(O)c1cccc2ccccc12,0,0.31502008,8159 -169226,CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.2774691,9696 -169230,N#CCSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.7789104,539 -169231,Fc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,0,0.35476378,6801 -169241,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.42437783,4954 -169260,O=C(c1cccc(F)c1)N1CCN(Cc2cccc(Br)c2)CC1,0,0.2246623,12346 -169282,Cn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.29185957,9045 -169290,COCCNc1c2c(nc3ccccc13)CCC2,0,0.40312302,5473 -169297,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1cccc(Cl)c1,0,0.39945883,5556 -169304,Oc1c(Cl)cc(Cl)cc1CNc1nccs1,0,0.5944613,2194 -169311,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.32186866,7913 -169322,CCN1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.1190133,19906 -169349,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.25736257,10627 -169355,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.09244092,21755 -169369,CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.39293995,5734 -169385,COc1cccc(CSc2nnc(-c3ccncc3)n2C)c1,0,0.122788675,19612 -169398,Nc1ccc(Nc2nc3ccccc3[nH]2)cc1,0,0.67514145,1296 -169400,Cc1ccccc1C(=O)NNC(=O)c1ccncc1,0,0.07771155,22515 -169401,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.121328644,19722 -169417,O=C(NNC(=O)C1CC=CCC1)c1ccccc1Cl,0,0.11944657,19870 -169420,Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12,0,0.61175704,1975 -169425,COc1cc(OC)cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.21901001,12689 -169429,CCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2ccc(C)nc21,0,0.28773355,9230 -169438,Cc1ccccc1OCc1n[nH]c(=S)n1-c1cccc(Cl)c1,0,0.56864595,2495 -169442,Cn1c(=O)[nH]c(=O)c2c1nc(SCCCO)n2CCCc1ccccc1,0,0.18816951,14785 -169444,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C,0,0.24052708,11459 -169449,Cc1ccc(NC(=O)CCN2CC(C)OC(C)C2)cc1C,0,0.17367993,15764 -169452,O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1,0,0.18109594,15252 -169459,Cn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.4171621,5142 -169466,COc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.38696343,5896 -169481,CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.6386508,1693 -169498,CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1,0,0.11285444,20371 -169505,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.22669531,12229 -169512,COCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1,0,0.70100915,1061 -169524,CCOc1ccc(-n2c(SCC(N)=O)nnc2-c2ccco2)cc1,0,0.10272221,21083 -169528,Fc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.35735485,6721 -169550,CCOc1ccccc1NC(=O)c1cnccn1,0,0.23610274,11692 -169559,CCOc1ccc(NC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.15668038,17051 -169566,Cc1cc(C)cc(NCc2ccncc2)c1,0,0.2815605,9490 -169570,COCCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.28684837,9273 -169573,COc1ccc(CCNC(=O)Cc2ccccc2)cc1OC,0,0.13315211,18868 -169585,COC(CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)OC,0,0.15432923,17241 -169586,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.24284561,11330 -169591,CCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(N)c2C#N)ccc1O,1,0.89486694,78 -169622,CCOc1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1,0,0.50587696,3336 -169644,NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.133907,18813 -169646,COCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,1,0.26294026,10362 -169671,CCCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O,1,0.65510863,1505 -169676,NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.35674614,6746 -169679,CCc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.1721879,15866 -169691,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(Cl)ccc1Cl,0,0.15231732,17401 -169708,CCCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18271525,15146 -169711,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,0,0.2660499,10210 -169721,CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.20194283,13785 -169722,O=S(=O)(Nc1ncccn1)c1ccccc1,0,0.17150596,15918 -169755,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1,0,0.08889706,21983 -169757,COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.55524874,2656 -169760,CCn1c(NCc2ccc(OC)cc2)nc2ccccc21,0,0.54459,2791 -169763,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)cc1,0,0.16211133,16638 -169767,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1,0,0.20789014,13372 -169779,COc1cccc(NC(=O)CCN2CCOCC2)c1,0,0.11652221,20106 -169795,O=C(O)c1cnn2c(-c3ccccc3)ccnc12,0,0.07081605,22829 -169798,CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1,0,0.09900625,21339 -169799,CC(=O)Oc1ccc(C(=O)NCc2ccco2)cc1,0,0.09460373,21620 -169810,CCCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21,0,0.65395,1512 -169818,COc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.247771,11088 -169828,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.2443831,11263 -169840,O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2,0,0.39624798,5635 -169844,Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.51896334,3156 -169849,COc1ccccc1N1C(=O)CSC1=S,0,0.30313587,8640 -169857,COc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(OC)cc3)CC2)cc1,0,0.4535004,4341 -169868,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1,0,0.21557748,12908 -169890,COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,0,0.818121,319 -169915,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1,0,0.17702886,15526 -169919,COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c(OC)c1,0,0.33642364,7402 -169929,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.29750866,8841 -169943,COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.30928785,8388 -169977,Cc1cccc(NC(=O)CCN2CCCC(C)C2)c1,0,0.1485973,17709 -169988,COc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\O)cc1,0,0.74401504,749 -170001,CC(C)N(C(C)C)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.19373417,14413 -170004,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1,0,0.12728813,19275 -170005,COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c(OC)c1,0,0.33686537,7379 -170022,O=C(O)C1=CC2c3ccccc3C1c1ccccc12,0,0.34737128,7045 -170027,Clc1cccc(C2Nc3cccc4cccc(c34)N2)c1Cl,0,0.7819782,521 -170029,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1,0,0.20779869,13379 -170065,O=C(Oc1cccc(Cl)c1)N1CCOCC1,0,0.10782851,20721 -170066,CC(C)CC(=O)N1CCN(Cc2ccccc2Br)CC1,0,0.2312882,11982 -170069,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1C,0,0.15951753,16836 -170073,Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1,0,0.42076075,5043 -170076,Cc1ccc([N+](=O)[O-])cc1NC(=O)CNC1CCCCC1,0,0.16315037,16567 -170087,COc1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.10909714,20633 -170101,CC(NC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.27967253,9586 -170114,COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.24685045,11133 -170124,COc1ccc(Nc2ncnc3ccc(C)cc23)cc1,0,0.63610363,1727 -170129,COc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1F,0,0.27539632,9783 -170135,Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)c1,0,0.1210966,19740 -170136,CC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.4336288,4742 -170155,C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.17812721,15452 -170179,COCc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.1450173,17970 -170183,Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.274874,9805 -170199,Cc1cccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.13213894,18942 -170205,COc1cc(SC)ccc1C(=O)NCCCn1ccnc1,0,0.18146867,15224 -170208,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1,0,0.14480504,17982 -170213,COc1ccc(OC)c(NC(=O)COc2ccc(Br)cc2)c1,0,0.36465803,6518 -170225,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Br)cc1,0,0.35891476,6680 -170259,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.12816471,19215 -170261,Cc1cc(NC(=O)c2ccc(C)c(C)c2)no1,0,0.23637299,11671 -170274,Cc1ccc2[nH]c3c(c2c1)CCN(C)C3,0,0.33491763,7449 -170291,CCCCC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.3066627,8494 -170293,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)OC)cc2)s1,1,0.07812275,22496 -170294,Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1,0,0.37114885,6315 -170304,COc1ccccc1OCCn1c(C)c(C=O)c2ccccc21,0,0.639208,1687 -170310,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.46032292,4172 -170312,O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cccc(F)c1,0,0.19943617,13979 -170314,COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O,0,0.7581453,664 -170358,O=C(Nc1ccncc1)c1c(Cl)cccc1Cl,0,0.33748224,7359 -170360,Cc1nc(C)c(-c2csc(Nc3ccc(N)cc3)n2)s1,0,0.52803594,3024 -170371,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(F)cc1,0,0.3087083,8413 -170383,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC,0,0.26865104,10092 -170384,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.41012707,5294 -170387,COc1ccc(OC)c(/C=N/NC(=O)C(O)c2ccccc2)c1,0,0.39561778,5657 -170393,CC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.49963054,3444 -170405,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC,0,0.26984873,10033 -170407,COCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N,0,0.43125027,4803 -170412,CN(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O,0,0.1214921,19707 -170414,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnc(C)cn2)cc1,0,0.20468402,13597 -170415,O=C(CN1CCOCC1)Nc1ccc(Cl)cc1,0,0.18345763,15095 -170423,CCn1c(C)nnc1SCC(=O)Nc1ccccc1Cl,0,0.123571485,19560 -170431,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1O,0,0.26309446,10356 -170438,N#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(F)c1,1,0.8450868,228 -170443,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.46362406,4107 -170446,Cc1ccccc1CN1CCN(C(=O)CC(C)C)CC1,0,0.18925336,14709 -170454,Fc1ccc(CNC2CN3CCC2CC3)cc1,0,0.20636475,13469 -170468,Cc1cc(Br)ccc1N=C1NC(=O)CS1,0,0.36297312,6563 -170472,O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.18065776,15289 -170477,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.128949,19169 -170490,COc1ccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.21750605,12794 -170495,CCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1,0,0.27795652,9667 -170498,CCCC(C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.1505832,17541 -170505,Cc1cccc(C(=O)NCc2ccco2)c1,0,0.13358445,18837 -170517,Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1,0,0.20602264,13498 -170518,COc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1,1,0.9201835,49 -170545,O=C1NC(c2ccc(Br)cc2)Nc2ccccc21,1,0.6510523,1552 -170564,Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1C,0,0.6277572,1813 -170567,COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.34095913,7254 -170658,Cc1ccc[n+](CC(=O)Nc2ccc(C)c(C)c2)c1,0,0.21953289,12654 -170684,CCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O,0,0.318447,8031 -170716,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1Cl,0,0.28148916,9493 -170724,CCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c1,0,0.49529797,3536 -170733,CCOc1cc(NC(=O)Nc2ccc(F)cc2)c(OCC)cc1NC(=O)CC,0,0.33865583,7322 -170747,CCc1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.23984478,11491 -170758,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.35324317,6861 -170766,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1,0,0.27782705,9674 -170771,Cc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.15151449,17468 -170780,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1,0,0.20029818,13916 -170787,CC(C)(C)NC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.14761867,17776 -170793,CCOC(=O)C1Nc2ccc(C(=O)O)cc2C2C=CCC12,0,0.09921817,21323 -170819,COc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C,0,0.68266934,1222 -170825,CC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.13352919,18839 -170828,C/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.1812846,15237 -170829,Cc1cccc(NC(=O)C[n+]2cccc(C)c2)c1,0,0.17414348,15728 -170857,COc1ccc(NC(=O)CN2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1,0,0.13936818,18389 -170860,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Br,0,0.23256586,11898 -170861,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1cccc(Cl)c1,0,0.34051394,7265 -170862,COc1ccc(CNCCc2c[nH]c3ccccc23)c(OC)c1OC,0,0.62725,1818 -170869,CCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,0,0.21497644,12949 -170893,O=C(O)CCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.30614996,8520 -170894,CC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.1913083,14555 -170897,COc1ccc(OC)c(C2C(C(C)=O)=C(C)Nc3ncnn32)c1,0,0.24686933,11132 -170903,Cc1c(C=O)c2ccccc2n1CCOc1ccccc1F,0,0.672361,1325 -170920,COc1ccc(CNCc2c(F)cccc2F)cc1OC,0,0.24874657,11051 -170938,O=C(O)CCCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.59609914,2170 -170958,CC1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1,0,0.0836813,22266 -170968,COc1cccc(CNCc2ccc3c(c2)OCO3)c1,0,0.31585574,8121 -170977,CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.22443216,12360 -170981,C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,1,0.35381976,6848 -170983,CCCCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2230923,12443 -170995,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C(=O)O)c1,0,0.09201216,21788 -171012,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-],0,0.22086284,12578 -171013,COc1cc(OC)c(OC)cc1CNCCc1ccc(F)cc1,0,0.40769482,5356 -171022,CCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1OCC(=O)O,0,0.7697704,583 -171053,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C,0,0.21365207,13033 -171057,CC1=C(C(=O)OCCC#N)C(c2cc3c(cc2Br)OCO3)NC(=O)N1,0,0.3663614,6474 -171069,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11611507,20137 -171086,Cc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl,0,0.5157089,3199 -171105,Nc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)s1,0,0.37484452,6216 -171119,CS(=O)(=O)Nc1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.19967936,13961 -171122,CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.21395078,13015 -171135,O=C(NCc1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.45627972,4273 -171136,CN1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.17601989,15588 -171146,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1,0,0.20622833,13480 -171164,O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1O,0,0.25004393,10981 -171175,CCN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.31036773,8353 -171189,O=C(Nc1ccc(Cl)c(Cl)c1)Nn1cnnc1,0,0.22346263,12421 -171193,Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O,0,0.41689318,5149 -171195,COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1cc2ccccc2o1,1,0.7739102,560 -171204,O=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.5295961,2998 -171208,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1,0,0.2830669,9436 -171214,COc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC,0,0.41648114,5159 -171227,CCNS(=O)(=O)c1cc(-c2nnc(OC)c3ccccc23)ccc1C,0,0.30282888,8651 -171228,Cc1cc(NC(=O)c2ccc(F)cc2)no1,0,0.19791564,14083 -171267,CS(=O)(=O)N1c2ccccc2[C@@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]12,0,0.18115345,15247 -171277,CC(=O)N(C)CC#CCN1CCCC(CO)C1,0,0.15127532,17485 -171284,CN(C)CCCN1c2ccc([N+](=O)[O-])cc2CCc2cc([N+](=O)[O-])ccc21,0,0.4284723,4870 -171289,CCn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.5334475,2945 -171292,NC(=O)c1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.35489723,6795 -171301,CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1,0,0.1865899,14905 -171308,COc1cc(C(O)CNC(C)C)cc(F)c1OC,0,0.20831326,13333 -171327,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.23034137,12031 -171336,Oc1ccc(Cl)cc1Nc1nc(NCC2CCCO2)c2ccccc2n1,1,0.71460134,957 -171361,CC1(C)CC(=O)C=C(c2cc3ccccc3s2)C1,0,0.39812574,5589 -171385,COc1cccc(C2=CC(=O)CCC2)c1,0,0.28800195,9214 -171392,O=C1C=C(c2ccc3c(c2)OCO3)CCC1,0,0.27394617,9850 -171400,COc1ccccc1C1=CC(=O)CCC1,0,0.29952067,8771 -171435,CC1(C)CC(=O)C=C(c2ccc3c(c2)OCO3)C1,0,0.16191843,16648 -171441,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,1,0.41005915,5296 -171447,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.47090682,3965 -171452,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.32602614,7758 -171457,O=C1C=C(c2cccc3c2oc2ccccc23)CCC1,0,0.7189986,935 -171472,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.15906113,16872 -171485,O=C(O)c1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1,0,0.28163704,9486 -171508,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c12,0,0.21216142,13127 -171511,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.19475137,14334 -171517,COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCCc4ccccc4)[C@H]3C2=O)cc1OC,0,0.18862125,14760 -171578,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)[C@H]2C1=O,0,0.2054811,13540 -171588,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1,0,0.28738657,9243 -171591,CCCC(NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.104587615,20943 -171592,Cc1ccc(-c2nnc(CN3CCCCC3C)o2)cc1,0,0.18440273,15037 -171597,CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.3709715,6322 -171609,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)cc1,0,0.11238164,20403 -171610,Cc1ccc(C(=O)C2CCN(C(=S)NCCCOC(C)C)CC2)cc1,0,0.14997196,17584 -171611,COc1ccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc1OC,0,0.4784978,3838 -171621,Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C,0,0.532319,2964 -171630,Cc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.49683806,3510 -171631,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.0821799,22320 -171639,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1,0,0.5731791,2448 -171739,COc1ccc([C@H]2/C=C\CN(S(=O)(=O)/C=C/c3ccccc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.5162668,3188 -171740,COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.21014746,13237 -171755,CCCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.3110325,8327 -171762,COCCCN1CC(=O)N2C(c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.25662473,10669 -171767,CC(C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.14657035,17869 -171773,COc1ccc(C(=O)NCCc2cnc[nH]2)cc1OC,0,0.12225349,19648 -171776,COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.34765023,7035 -171790,COc1cccc(OC)c1OCCOCCN1CCN(C)CC1,0,0.19105919,14576 -171805,CCN1C(=O)CC(c2ccc(OC(C)C)cc2)C1=O,0,0.21279256,13088 -171806,COC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.5103274,3272 -171807,CCCCn1nc(NC(=O)COC)c2cc3cc(OC)ccc3nc21,0,0.55605525,2643 -171808,Cn1c(-c2ccccc2)cc2ccccc21,0,0.45717674,4245 -171825,Cc1ccccc1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.16567421,16358 -171837,Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(O)c3)nc21,0,0.5376107,2880 -171841,Cc1cccc(NCc2nc(SCC(=O)Nc3ccccc3Br)n[nH]2)c1,0,0.44684324,4471 -171858,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C,0,0.57676274,2401 -171859,Nc1nc(NCc2ccccc2)n(-c2ccccc2)n1,0,0.38319656,5982 -171884,CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)ccc1C,0,0.4243998,4952 -171896,CCOc1ccc(CC(=O)NCCc2cnc[nH]2)cc1,0,0.1666547,16279 -171900,COc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c(OC)c1,0,0.5774305,2391 -171902,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.13149142,18992 -171909,CC1=CC(C)[C@@H]2COC(c3ccc(O)cc3)[C@H]1C2C,0,0.38303655,5986 -171912,CCCCn1nc(NC(=O)CC)c2cc3cc(OC)ccc3nc21,1,0.6774871,1267 -171935,CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.22597145,12276 -171949,COc1ccc(CN2CCCC(C(=O)N3CCCC3)C2)c(OC)c1,0,0.17042218,15993 -171951,COc1ccc(COc2ccc3ccc(=O)oc3c2)cc1,0,0.5665501,2516 -171963,O=C(C1CCCN(Cc2ccc(F)cc2)C1)N1CCCCC1,0,0.17114887,15944 -171967,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1,0,0.46075293,4163 -171978,O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21,0,0.787732,497 -171982,Cc1cc(C)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C,0,0.5741402,2440 -171993,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1,0,0.49690658,3507 -171994,N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(N)=O,0,0.4284413,4871 -172001,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21,0,0.4216437,5022 -172012,Cc1ccc(-n2c(C)c(C)c3c(NCCO)ncnc32)cc1,0,0.59733325,2148 -172018,Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2239764,12386 -172027,Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.553802,2672 -172031,CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.21926245,12668 -172045,CCCOC(=O)C1NC(=O)N2C(C(=O)OCCC)C(C)(C)S[C@H]12,0,0.12609766,19360 -172049,O=c1[nH]c(/C=C\c2cccc(O)c2)nc(O)c1[N+](=O)[O-],0,0.7703,581 -172077,CN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1,1,0.69578904,1094 -172079,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C,0,0.2083114,13334 -172086,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.38971192,5822 -172087,COc1ccccc1CN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.3116305,8298 -172114,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccccc1,0,0.2356649,11717 -172123,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.17025864,16007 -172133,CCCN1CCc2c(sc3nc(SC)n(-c4ccccc4)c(=O)c23)C1,1,0.4875262,3688 -172134,Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCOc1ccccc1,0,0.19291689,14460 -172136,COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2,0,0.35223454,6888 -172138,COc1cc2[nH]c3c(OC)ncnc3c2cc1OC,0,0.37905785,6093 -172170,COc1ccc(CCNCCN2CCOCC2)cc1,0,0.16190748,16649 -172177,NNC(=O)c1cc(C2CC2)nc2ccc(Br)cc12,0,0.473566,3918 -172193,O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.1634469,16544 -172197,Cc1cc(OCc2n[nH]c(=S)n2-c2ccccc2)ccc1Cl,0,0.5431886,2807 -172226,CCN1CCN(c2nc(Nc3cccc(OC)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.52647436,3043 -172229,CC(C)(C)OC(=O)NN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.17988649,15338 -172250,CCn1c(C)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.16001867,16788 -172260,COC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.5908958,2233 -172267,CCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.109706335,20589 -172273,CCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc21,0,0.66422504,1404 -172275,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,1,0.74309313,755 -172281,Cc1cccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1,0,0.3774078,6146 -172282,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.20021373,13924 -172293,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1Cl,0,0.44800195,4453 -172295,Cc1oc2cc3oc(=O)cc(C)c3cc2c1C,0,0.58377343,2321 -172305,CCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.28541228,9325 -172307,c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.74233365,759 -172313,O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1,0,0.48820883,3671 -172314,Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C,0,0.3352161,7439 -172315,COc1cc(OC)c(OC)cc1CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0,0.50640625,3332 -172391,COc1cccc2cc(-c3cc(=O)oc4ccc(O)cc34)oc12,0,0.7418342,766 -172410,O=C(NCc1ccccc1F)C(c1ccccc1)c1ccccc1,0,0.38843784,5858 -172411,Cc1ccc(NC(=O)C(CC(=O)O)C2CCCO2)c(C)c1,0,0.09085842,21860 -172424,CC1C(=O)C(C)C(c2cccc(Br)c2)NC1c1cccc(Br)c1,0,0.49859664,3470 -172425,CC(NCC(O)COc1ccccc1)C1COc2ccccc2O1,0,0.31269002,8255 -172428,OC(c1ccc(Cl)cc1)C(CN1CCOCC1)c1ccccc1,0,0.44971067,4413 -172438,O=C1Nc2ccccc2C(c2ccccc2)=NC1O,0,0.509047,3295 -172451,CCN1CCc2[nH]c3ccccc3c2C1,0,0.3069387,8485 -172467,CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.14133313,18241 -172480,CCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)ccc1O,0,0.59413135,2199 -172489,Cc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.22277503,12461 -172500,Cc1nnc(Oc2ccc([N+](=O)[O-])cc2)c2ccccc12,0,0.44151545,4574 -172552,O=C(c1ccc(Br)cc1)C(CN1CCOCC1)c1ccccc1,1,0.61012733,1993 -172561,Fc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.8593353,182 -172564,CCN1CCN(CC2COc3ccccc3O2)CC1,0,0.27912822,9610 -172584,CC(C)OCCCN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.27553484,9779 -172599,COc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.17311066,15798 -172624,Cc1ccccc1/C=N/N1C(=O)CSC1=S,0,0.40209627,5493 -172625,COc1ccc(-c2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1OC,0,0.31304362,8241 -172629,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1,0,0.32512683,7799 -172631,COc1cc(OC)c(OC)cc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.35712767,6728 -172635,CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(C(=O)O)ccc1O2,0,0.544531,2792 -172663,COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(C)=O,0,0.17037569,15995 -172665,COc1ccc(C(O)P(=O)(OC(C)C)c2ccc(N(C)C)cc2)c(OC)c1,0,0.42155766,5026 -172666,O=c1c(-c2ccccc2Cl)coc2c(CN3CCCCC3)c(O)ccc12,0,0.5983049,2138 -172703,Oc1c(Cl)cc(Cl)cc1/C=N/c1ncn[nH]1,0,0.687758,1176 -172712,COc1ccc(CCNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.10585004,20858 -172713,CC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O,0,0.09124028,21833 -172738,CCCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.33943516,7299 -172750,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(OC)cc1,0,0.4041971,5452 -172768,CC(C)c1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.2542106,10788 -172769,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.19242361,14498 -172794,CCCCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.14439157,18015 -172795,Cc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.57743126,2390 -172799,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.120250896,19810 -172804,CCC(=O)Nc1nnc(/C=C/c2ccccc2)s1,0,0.42166695,5020 -172808,CCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21,0,0.5631469,2564 -172818,Cc1oc2c(CN3CCC(C)CC3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.50540346,3346 -172823,O=c1cc(CN2CCOCC2)c2cc(Cl)ccc2o1,0,0.27866223,9634 -172840,COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.44056755,4592 -172858,COc1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(OC)cc3)n2)cc1,0,0.71584016,951 -172864,COc1ccc(C(CC(=O)N2CCCC2)c2ccc(F)cc2)cc1,0,0.24091731,11441 -172867,COc1ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(=O)oc2c1,0,0.1951087,14306 -172896,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16354571,16536 -172898,COc1cc2c(cc1OC)-c1cc(Nc3cccc(F)c3)nc(=O)n1CC2,0,0.5276287,3029 -172903,C[C@]12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0,0.14478771,17984 -172906,CCCCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.5567262,2628 -172925,Cn1cccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.39562237,5656 -172930,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1,0,0.07439362,22678 -172962,CCCn1c2ccc(C)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.2767677,9727 -172968,COCCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2412083,11425 -172972,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)cc1,0,0.07581979,22611 -172982,O=[N+]([O-])c1ccc(-c2nnc3n2CCCCC3)cc1,0,0.22351411,12416 -173000,COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(OC(C)=O)CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1,0,0.14423665,18027 -173006,O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1,1,0.37120205,6313 -173008,CCCN1CCc2c(sc3nc(SCC)n(-c4ccc(OC)cc4)c(=O)c23)C1,1,0.5661239,2520 -173011,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.40475208,5433 -173032,COc1ccc(OC)c(Nc2nc(C)nc3c2oc2ccccc23)c1,0,0.7899067,480 -173036,CSCCC(NC(=O)CCC(=O)OC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O,0,0.08999073,21924 -173037,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1,0,0.77286553,566 -173046,COCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2412083,11426 -173058,Cc1ccc(Cn2ncc3c(NCCCN(C)C)ncnc32)cc1,0,0.43623623,4687 -173065,COc1ccccc1-c1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.5957566,2178 -173074,NNC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.23062277,12018 -173102,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1,0,0.06523917,23010 -173110,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@H]1c3ccccc3N(OOSc3ccccc3)[C@H]12,0,0.5522039,2688 -173115,O=C(CCc1nc(-c2ccccc2Cl)no1)NCCc1ccccc1,0,0.14224418,18169 -173127,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCC(=O)O)c12)OC(C)(C)CC3,0,0.072142266,22787 -173136,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC(C)C1,0,0.23630139,11680 -173162,COC(C/C=C/[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.33208445,7552 -173174,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.31141287,8306 -173179,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCOCC1,0,0.112880856,20368 -173180,O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.35569286,6777 -173187,COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)c1,0,0.23206814,11935 -173200,COC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.79741645,444 -173211,COc1ccccc1C(CCNCc1ccccc1)c1ccc(OC(C)C)cc1,1,0.76871705,590 -173226,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2cc(Br)c(O)cc12,1,0.8278086,280 -173232,CCCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.16289634,16584 -173241,Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O,0,0.43084198,4816 -173260,C=CCNc1cccc(Br)c1,0,0.24932526,11019 -173263,COc1ccc(-c2nc3ccccc3c(=O)n2CC(C)C)cc1,0,0.55667114,2629 -173278,CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.19743739,14116 -173295,COc1ccc(CCNC(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.24401398,11282 -173314,COc1ccc(-n2ccc(=O)c(C(=O)O)n2)c(OC)c1,0,0.0915798,21816 -173333,CC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.6155591,1930 -173335,CCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.27857158,9637 -173349,COc1ccc(Br)cc1/C=N/n1nnnc1N,0,0.35158616,6917 -173360,O=C(Cc1ccccn1)c1ccc(O)cc1O,0,0.24627809,11159 -173374,Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2O)n1,0,0.7993576,434 -173376,COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCCC#N)cc1)N(C)CC2,0,0.37360877,6248 -173381,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O,0,0.15113467,17497 -173417,Cc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,0,0.3248025,7812 -173423,Cc1cc(C)c2oc(=O)cc(CN3CCCCC3)c2c1,0,0.48043388,3805 -173425,COc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1,0,0.15584998,17124 -173428,COc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2,0,0.45292357,4349 -173430,CCOC(=O)C1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1,0,0.11637066,20118 -173436,CCOc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.58660066,2294 -173437,CCCCC(NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.13135098,19005 -173456,Cc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1,0,0.14167014,18215 -173489,CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O,0,0.52805626,3022 -173501,Cc1c(C)n(CCO)c2ncnc(Nc3ccc(F)cc3)c12,0,0.57441336,2432 -173506,COc1ccccc1Nc1ncnc2c1c(C)c(C)n2CCO,0,0.5629103,2567 -173509,COCCNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.21422988,13002 -173523,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(F)cc3)ccc2n1C,0,0.22626367,12264 -173528,CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1c[nH]c2ccccc12,0,0.27752846,9691 -173536,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.542948,2810 -173552,COc1cc2c(c(OCC(O)CNC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2,0,0.55030686,2709 -173564,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3F)ccc12,0,0.3868059,5901 -173578,COc1cccc(-c2coc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc23)c1,0,0.5692056,2487 -173581,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.5742342,2438 -173591,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(c4ccccc4)CC3)nc12,0,0.5256387,3054 -173597,CCN1CCCC1CNC(=O)c1cc2cc(OC)c(OC)cc2[nH]1,0,0.34924668,6994 -173608,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc(C(F)(F)F)c1)CC2,0,0.46222046,4129 -173609,COc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2,0,0.5920945,2216 -173613,COc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCO)cc1OC,0,0.4580971,4225 -173625,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c[nH]c2ccccc12,0,0.43648446,4681 -173626,CC1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1,0,0.22293569,12450 -173631,COCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.3711606,6314 -173652,O=C(Nc1ccccc1)c1ccc(F)cc1F,0,0.26954636,10047 -173654,CCOc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1,0,0.80190086,414 -173683,COc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.19072866,14603 -173687,O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccccc1F,0,0.14169607,18214 -173707,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.2803167,9547 -173712,CCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC,0,0.12349508,19568 -173714,CCCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCCC,0,0.23695481,11642 -173715,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccnc2)=NO1,0,0.4227857,4993 -173738,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)c(O)c2o1,0,0.39275798,5742 -173799,Cc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.31247598,8264 -173802,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccccc3OC)cc12,0,0.42848665,4869 -173813,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.14089496,18271 -173817,COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(OC)c(O)c3)cc2c1,1,0.76559114,616 -173826,Brc1ccc(-c2noc3c2-c2nc(C4CCCCC4)sc2CC3)cc1,0,0.76962125,585 -173827,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.11597653,20147 -173840,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.8166945,331 -173866,CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1CC,0,0.39643925,5631 -173868,COc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1,0,0.7575454,666 -173891,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12,0,0.5192037,3153 -173894,CCOC(=O)N1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.15293027,17353 -173915,COc1ccc(/C=C/C(=O)Nc2cccnc2Cl)cc1,0,0.598358,2137 -173916,O=C(Nc1ccccc1C(=O)NCCc1ccc(O)cc1)c1ccco1,0,0.38444188,5955 -173952,COc1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cn1,0,0.81727517,327 -173961,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NCC(C)C,0,0.17074029,15972 -173966,COc1ccccc1N1CCN(CC(O)c2c(C)[nH]c3ccccc23)CC1,1,0.60195595,2079 -173983,CC(C)C[C@@H](CO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.27995956,9570 -174010,Cc1nc2ccccc2c(=O)n1CCc1ccc(O)cc1,0,0.4251695,4937 -174034,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.46524957,4071 -174056,COc1ccccc1/C=C(\C#N)C(=O)c1cccn1C,0,0.6641201,1406 -174061,OC(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.5118467,3256 -174064,N#Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17320186,15792 -174065,CCOc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.2558971,10698 -174071,COc1ccc(CNc2cc(C)ccn2)c(O)c1,0,0.36065844,6632 -174094,Cn1cc(C(=O)c2ccccc2C(=O)O)cc1C(=O)C(Cl)(Cl)Cl,0,0.21937223,12660 -174104,O=C(CNC(=O)c1ccc(Cl)cc1)NC(CO)c1ccccc1,0,0.1373085,18554 -174109,COc1ccc(S(=O)(=O)c2snnc2C)cc1,0,0.23910683,11531 -174116,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)cc1,0,0.14360729,18072 -174132,COc1ccc(NC(=O)CS(=O)(=O)c2ccccc2Cl)cc1,0,0.114959985,20228 -174144,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN,0,0.4218461,5013 -174201,COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,0,0.36690632,6455 -174226,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)C(C(=O)O)C2,0,0.21854639,12728 -174227,COc1ccc(CCNC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1OC,0,0.25497743,10745 -174245,Cc1n[nH]c(=O)c2c1nnn2Cc1ccc(F)cc1,0,0.23354433,11830 -174246,CC(C)CNc1c2c(nc3ccccc13)CCC2,0,0.49863058,3468 -174253,COc1ccc(-c2noc(=O)n2Cc2ccc(F)cc2Cl)cc1,0,0.56858623,2496 -174279,CCc1ccc(C(C)(O)C(CN2CCOCC2)c2ccccc2)cc1,0,0.46429396,4091 -174286,COc1ccc2c(c1)c(C(=O)O)c(C)n2-c1ccc(Cl)cc1,0,0.49491376,3549 -174318,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)CC2)cc1,0,0.39321852,5724 -174319,COC(=O)C1CN(C(=O)C(C)Oc2ccc(C(C)C)cc2)c2ccccc2O1,0,0.3942479,5696 -174334,COCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.1745987,15689 -174368,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.14976898,17603 -174389,Fc1cccc(Cl)c1Cn1ncc2ccccc21,0,0.6517643,1543 -174403,CCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.10125038,21188 -174409,COC(=O)C1CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1,0,0.33289167,7525 -174421,Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,1,0.80005425,427 -174434,CCOc1ccc(CCNc2nc3ccc(C)cc3n3cnnc23)cc1OCC,0,0.6123686,1963 -174439,CCC(C)NC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.108854465,20655 -174467,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.3755088,6196 -174468,CCOc1cc2c(cc1OCC)-n1cccc1C(c1cccc(F)c1)NC2,0,0.6924118,1131 -174474,COc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.6137491,1950 -174482,CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1,0,0.30628604,8512 -174498,O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(O)c(O)c1,0,0.17777382,15480 -174513,COC(=O)COc1c(Cl)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC,0,0.39435184,5693 -174520,c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1,0,0.49484113,3554 -174530,COC(=O)C1CN(C(=O)COc2ccc(C)c(C)c2)c2ccccc2O1,0,0.21168788,13151 -174564,CCOc1ccc(NC(=O)NN2C(C)CCCC2C)cc1,0,0.19942015,13981 -174575,Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.26988786,10029 -174581,COc1cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)ccc1Br,0,0.6653266,1393 -174587,O=C(O)C1CN(C(=O)c2ccccc2)c2cc(Cl)ccc2O1,0,0.32440054,7824 -174593,COC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.14430383,18018 -174595,CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccccc1,0,0.8229856,301 -174600,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N(CCOC)CCOC)c(=O)c2c1,0,0.21892174,12696 -174601,O=C(NCc1ccc(F)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.18175624,15204 -174611,CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1,0,0.24499245,11228 -174614,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(Cl)c1,0,0.17739311,15497 -174624,COc1ccc(CNCC(C)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.39887902,5565 -174626,COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1,0,0.92653215,36 -174637,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,0,0.24203984,11371 -174649,CC(C)CC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1,0,0.41989103,5074 -174656,COc1cc(C(=O)NCCC(=O)N2CCCCC2)cc(OC)c1OC,0,0.11102352,20495 -174682,CCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.32169834,7921 -174701,CSc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1,0,0.11364679,20312 -174723,Cc1nc(CNS(=O)(=O)c2ccc(F)cc2)cs1,0,0.0851936,22184 -174741,Cc1c(C(=O)O)oc2ccc3c(c12)C(O)CC(C)(C)O3,0,0.29949415,8773 -174749,CCOc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1OCC,0,0.13206811,18947 -174753,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1ccccc1,0,0.25599512,10694 -174769,CCN(CC)C(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.35474885,6802 -174796,CCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1,0,0.6772512,1270 -174804,C=C(C)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21,0,0.3892221,5839 -174809,O=c1[nH]nc(C(F)(F)F)c2nnn(Cc3ccccc3Cl)c12,0,0.28651774,9284 -174810,O=C(c1ccccc1)c1cc2cc(Cl)ccc2[nH]1,0,0.6266321,1825 -174835,C=CCN1C(=O)C2(OCCO2)c2cc(C)ccc21,0,0.14614889,17895 -174842,CCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1Br,0,0.73275137,821 -174856,CC(C)Oc1ccc(C(CC(=O)O)Cc2ccccc2)cc1,0,0.35275713,6872 -174891,COc1ccccc1C1c2ccc3ccccc3c2Oc2ncn(CCN(C)C)c(=N)c21,1,0.8751433,131 -174926,CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.11969116,19847 -174928,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(C)C)c12)OC(C)(C)CC3,0,0.29041472,9109 -174930,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0,0.4795122,3822 -174933,COc1ccc(-c2c(C)nn3c(NC4CCCC4)cc(C)nc23)cc1OC,0,0.6825707,1224 -174971,CCOC(=O)C1CCCN(C(=O)c2cc3ccc(OC)cc3[nH]2)C1,0,0.11496277,20227 -174980,C=C(C)COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccccc2)c(O)c1,0,0.854221,196 -174989,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3,0,0.084227346,22239 -174995,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1OC,0,0.07197671,22790 -174996,CCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.41659877,5153 -175026,COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)C2CC(=O)O)cc1OC,0,0.19185504,14534 -175030,CC1CCc2sc3c(c2C1)c(=O)n(CC(=O)O)c(=O)n3Cc1ccc(Cl)cc1,0,0.4520396,4371 -175061,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21,0,0.11887723,19912 -175069,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccc(Cl)cc1,0,0.3644816,6522 -175076,COc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c(OC)c1,0,0.58925873,2249 -175081,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1,0,0.17508309,15654 -175090,COc1ccc(-n2ncc3c(=O)n(CC(=O)NC(C)(C)C)cnc32)cc1,0,0.1563484,17081 -175111,COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1,0,0.6706063,1347 -175113,COc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.47224236,3939 -175122,CCOc1ccc(NC(=O)Cn2cc(C(=O)CC)c3ccccc32)cc1,0,0.27111378,9976 -175136,CC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.14232188,18162 -175138,O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.17727667,15505 -175176,COc1ccc(Br)cc1CN1CCN(C(=O)c2ccco2)CC1,0,0.21358332,13036 -175185,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.36069635,6630 -175198,CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O,0,0.6972184,1084 -175203,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C)c(N)c1,0,0.39427266,5695 -175209,COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.26052198,10472 -175216,CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)C,0,0.6751706,1295 -175229,CCN1CCN(CC(=O)Nc2c(OC)cccc2OC)CC1,0,0.15986261,16805 -175230,CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1,0,0.089342244,21961 -175238,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.18265109,15149 -175276,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.23799944,11580 -175279,Cc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,0,0.8936405,82 -175290,CC(C)C(=O)NNC(=O)CSc1ncnc2c1cnn2-c1ccccc1Cl,0,0.20957546,13270 -175320,CCOC(=O)C(CC(=O)Nc1nc(C(C)=O)c(C)s1)C(C)c1ccccc1,0,0.4162747,5162 -175326,COC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1,0,0.80756354,383 -175332,COc1ccc(CCNCc2ccc(Br)cc2)cc1OC,0,0.4137421,5223 -175344,Nc1nnnn1/N=C/c1cc(Cl)ccc1O,0,0.35066086,6948 -175363,Cc1ccn2cc(-c3ccc(O)c(O)c3)nc2c1,0,0.58486354,2315 -175373,CC(C)c1nnc(NC(=O)CCc2ccccc2)s1,0,0.25572902,10709 -175379,COc1ccc(CN2CCN(Cc3ccccc3F)CC2)c(OC)c1,0,0.41450104,5203 -175388,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.39490488,5680 -175391,Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)OCC(C)C,0,0.20286894,13721 -175401,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncccn1,0,0.14449587,18002 -175406,N#C/C(=C\c1ccccc1OCC(=O)O)c1nc2ccccc2[nH]1,0,0.6277746,1812 -175411,CCN(CC)N=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1,0,0.33107942,7584 -175434,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(C)c3C)sc2n1,1,0.8448896,229 -175468,CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O,0,0.49219024,3601 -175473,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1,0,0.2922443,9031 -175490,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2ncnc2N1,0,0.1969431,14157 -175495,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Cl)cc1,1,0.8251249,289 -175498,CCCN1C2CCCC1CC(NC(=O)c1ccccc1Br)C2,0,0.24178132,11394 -175500,CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.79914796,435 -175511,COc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(F)c2)CC1,0,0.31012303,8364 -175519,Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(OC(C)C)n1,0,0.61248314,1962 -175535,CC(C)OC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.4539391,4333 -175550,FC(F)(F)c1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.31000644,8370 -175556,CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)CC1,0,0.4254939,4926 -175557,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.24714819,11122 -175584,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(Cl)cccc2Cl)C1=O,0,0.32064253,7958 -175590,CCn1c(C)cc(=O)cc1-c1ccc(Cl)cc1,0,0.36462906,6519 -175592,COc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2Cl)cc1,0,0.54240566,2815 -175612,O=C(Nc1ccccc1)OCCNC(=O)c1cccc(Br)c1,0,0.2070955,13420 -175639,Cc1occc(=O)c1OCc1c(Cl)cccc1Cl,0,0.52776986,3028 -175645,CN(C(=O)C(C)(C)C)C1c2c(ccc3ccccc23)OCC1CO,0,0.48142892,3787 -175646,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccc(F)cc1,0,0.6079181,2013 -175675,COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccsc3C(=O)O)cc2)cc1,0,0.33925253,7307 -175681,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1cccc(Cl)c1,0,0.63369685,1756 -175699,CCOC(=O)Cn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,0,0.38857365,5855 -175757,Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.39765766,5601 -175765,O=C(O)c1cnn(-c2nc(-c3ccc(Br)cc3)cs2)c1C(F)(F)F,0,0.21699525,12826 -175773,Cc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1,0,0.39073873,5790 -175835,CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1)c1cnccn1,0,0.20850472,13324 -175844,Cc1ccc(-c2nc3ncccc3n2O)cc1,0,0.39265898,5745 -175851,CC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.15430897,17243 -175859,N#CCN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O,0,0.42870045,4863 -175878,Cc1cc(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1O,0,0.42548534,4928 -175881,COc1ccc(C(O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.49898022,3459 -175894,COc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.5091808,3293 -175895,COc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O,0,0.5917446,2222 -175901,COC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1,0,0.43595546,4693 -175916,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1,0,0.22718593,12193 -175919,COc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1,1,0.88015985,114 -175925,Cc1ccc2ccccc2c1NC(=O)c1ccco1,0,0.35950926,6663 -175926,CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.5944016,2195 -175928,O=C(c1cn(Cc2ccccc2F)c2ncccc12)C(F)(F)F,0,0.27158618,9954 -175981,CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.8366741,248 -175984,O=C(CC(=O)Nc1cccnc1)Nc1cccnc1,0,0.11308072,20347 -175987,COc1ccc(C(=O)n2cc(C(C)=O)c3ccccc32)cc1,0,0.35007638,6970 -176006,CSc1ccccc1-c1nc(-c2ccncc2)no1,0,0.23477004,11771 -176008,CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1,0,0.45294693,4348 -176014,Cc1ccc(C(=O)N2c3ccccc3OCC2C)cc1,0,0.3609372,6619 -176015,Cc1cc(O)c(C2(O)C(=O)Nc3cc(Br)ccc32)cc1C,0,0.6687664,1363 -176022,O=C(c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O)N1CCOCC1,0,0.2429931,11321 -176058,Cn1c(CO)cnc1S(=O)(=O)Cc1c(Cl)cccc1Cl,0,0.59167093,2224 -176067,O/N=C\c1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.26602373,10211 -176074,Fc1ccc(-c2ccnn2-c2ccccc2)cc1,0,0.33846444,7328 -176082,COc1ccc(-c2csc(-n3cccn3)n2)cc1,0,0.2603509,10478 -176087,O=C(Nc1ccc(F)cc1)C1COc2ccccc2O1,0,0.36508456,6505 -176096,COc1ccc(NC(=O)c2cccc(Cl)c2)c[n+]1[O-],0,0.35042942,6957 -176113,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1,0,0.20121823,13839 -176116,COc1ccc(-c2c(C)nc3c(-c4ccc(F)cc4)cnn3c2N)cc1,0,0.82571113,286 -176121,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)nc1,0,0.30620086,8516 -176122,COc1cccc(C(=O)N(c2cc(C)cc(C)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.34279215,7205 -176127,CC(C)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.2789975,9618 -176138,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(O)cc1,0,0.3191561,8010 -176141,CNC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1,0,0.54498816,2785 -176146,CC1C(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)c1ccccc1,0,0.46954325,3992 -176169,COc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1,0,0.7652251,618 -176174,C=CCOC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.25084987,10941 -176175,NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.4085713,5334 -176188,COc1cc(C(=O)NCCSc2ccc(F)cc2)cc(OC)c1OC,0,0.42074206,5044 -176191,COc1ccc(C(CCO)N2Cc3ccccc3C2=O)cc1,0,0.3347798,7458 -176194,O=C(NCCCn1ccnc1)c1ccc(C(F)(F)F)cc1,0,0.22503164,12330 -176198,CCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1C(=O)O,0,0.10977405,20579 -176222,Clc1ccc(CNc2cnccn2)cc1Cl,0,0.2632756,10344 -176241,COc1ccc(-c2nc3ncccc3n2O)cc1,0,0.3799366,6074 -176243,Cc1snc(SCc2ccc(F)cc2)c1C#N,0,0.43852013,4641 -176245,Cc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1,0,0.668534,1366 -176259,Oc1ccccc1-c1nnc2n1CCCCC2,0,0.23251541,11902 -176283,NC(=O)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1,0,0.08577023,22153 -176297,C=CCSc1nc2ccccc2n2cnnc12,0,0.2645226,10293 -176305,N#Cc1c(Cl)nc(-c2ccncc2)nc1-c1ccccc1,0,0.7721639,570 -176332,CN(C)S(=O)(=O)c1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.38667223,5903 -176333,Fc1cccc(F)c1-c1nc(-c2ccncc2)no1,0,0.15850079,16913 -176337,Cc1nc2c(-c3ccc(Cl)cc3)cnn2c(N)c1-c1ccc(F)cc1,0,0.8471902,223 -176338,Nc1[nH]ncc1S(=O)(=O)c1ccccc1,0,0.21971233,12648 -176341,O=[N+]([O-])c1ccc(-n2cc(-c3ccccc3)nn2)cc1,0,0.3226859,7883 -176347,Cc1cccc(NC(=O)CC(=O)Nc2cccc(C)c2)c1,0,0.16730388,16234 -176358,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3ccccc3F)c2cc1C,0,0.54322624,2806 -176360,Cc1cc(C)c(S(=O)(=O)c2ccccc2F)c(=O)[nH]1,0,0.26126203,10431 -176370,O=C(O)CC(c1ccc(Cl)cc1)N1Cc2ccccc2C1=O,0,0.24956682,11007 -176377,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1,0,0.39072406,5792 -176382,CCn1c(C)c(Br)c(=O)c(C(=O)OC)c1-c1ccc(Cl)cc1,0,0.52762043,3030 -176390,O=C1CSCC(=O)N1Cc1ccc(Cl)c(Cl)c1,0,0.24450299,11254 -176411,O=C(O)c1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)n2c1CSC2,0,0.5173915,3171 -176418,CN(C)C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.22284764,12455 -176437,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccc(OC)c(OC)c1)cn2C,0,0.12941986,19139 -176445,CCC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.0878242,22041 -176449,CC1SC(=S)N(c2ccc(N(C)C)cc2)C1=O,0,0.32133266,7941 -176457,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCOC(C)C)c1,0,0.27132875,9966 -176459,Cc1nnc2c(NC3CCCCC3)nc3ccccc3n12,0,0.30907243,8398 -176460,CCOc1ccccc1NCc1cc(=O)oc2cc(C)c(O)cc12,0,0.68699867,1181 -176489,CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21,1,0.54970294,2723 -176514,CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1,0,0.3650706,6507 -176515,Cc1c(C)c2c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.11833238,19958 -176533,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.09710929,21457 -176545,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(N)CC(=O)N21,0,0.2493447,11018 -176558,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.30727533,8471 -176571,O=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1,0,0.2206817,12588 -176579,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.20549612,13536 -176593,O=C(O)c1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1,0,0.45949975,4195 -176598,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.64646184,1606 -176639,CCN(CC)c1nc(-c2ccc(C(=O)NN)cc2)nc(-c2ccc(C(=O)NN)cc2)n1,0,0.7344337,803 -176647,O=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1C=NCCN1CCNCC1,0,0.19203101,14522 -176649,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O,0,0.1147824,20242 -176659,N#Cc1c(/N=C/c2ccc(-c3ccccc3C(=O)O)o2)sc2c1CCCC2,0,0.79137975,471 -176662,COc1ccc(C(=O)/C=C2\NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.61043453,1991 -176672,CCCCCCCNc1ncnc2c3ccccc3n(C)c12,1,0.6402165,1671 -176688,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.26652268,10181 -176702,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1,0,0.15324384,17325 -176704,Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)c1,0,0.626465,1828 -176710,C=CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.6231696,1857 -176719,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1,0,0.21520576,12933 -176736,Cn1cc(CC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.414339,5207 -176742,COc1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1,0,0.6487093,1579 -176749,Fc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1,0,0.79522896,452 -176750,CC(C)COc1nc2ccccc2nc1N1CCN(C)CC1,0,0.4541966,4323 -176761,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19427852,14364 -176775,COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc(OC)c1O,0,0.39359483,5713 -176776,COc1ccc(OC)c(/C=N/Nc2nc(C)cc(=O)[nH]2)c1,0,0.5476927,2748 -176788,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1O,0,0.9064961,61 -176791,COCCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.23444906,11785 -176799,CC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C)C2)c1C,0,0.076623105,22575 -176806,CCOc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1,0,0.36880004,6397 -176816,CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.37434226,6230 -176829,CC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1,0,0.30440226,8585 -176842,COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1,0,0.3269154,7727 -176870,COc1cc2[nH]c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c(OC)c1OC,0,0.67663544,1275 -176872,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3c(OC)cccc3OC)cc12,0,0.43336898,4749 -176874,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)cc1Cl)CC2,0,0.5787184,2377 -176887,CCN(Cc1ccccc1)C(=O)c1cc2cc(OC)c(OC)cc2[nH]1,0,0.49149054,3614 -176888,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2270196,12202 -176899,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N12,0,0.24157096,11403 -176904,Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.13651139,18606 -176906,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)cc2cc(Cl)ccc21,0,0.25584313,10704 -176916,COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3ccc(C(=O)O)cc3)ccc12,0,0.47888863,3834 -176928,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c32)c1C,0,0.19645253,14200 -176929,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c12,0,0.19250055,14493 -176930,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCC(=O)O)c(C)c32)c1C,0,0.19195037,14528 -176933,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)O)c(C)c12,0,0.27177766,9942 -176935,Cc1c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.12116713,19735 -176939,COc1ccccc1C(=O)NC(=O)Nc1cccc(Cl)c1,0,0.33716083,7369 -176944,CC1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CC(C)O1,0,0.20029032,13918 -176962,Cc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1C,0,0.74594665,736 -176966,CCOc1cc(C(=S)N2CCCC2)ccc1OC,0,0.16346541,16543 -176978,CCCCn1nc(NC(=O)COC)c2cc3ccc(C)cc3nc21,0,0.53546816,2912 -176992,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(F)c(F)c1,0,0.12763411,19253 -177007,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1OC,0,0.08609614,22131 -177022,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(F)ccc2N1,0,0.29887408,8793 -177024,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.36389184,6540 -177034,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1,0,0.40637067,5392 -177042,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.17582075,15605 -177045,Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCC2CCC(C(=O)O)CC2)C(C)C)cc1,0,0.07006179,22850 -177059,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/Nc1ccccc1,0,0.7259921,870 -177061,Nc1ccn(Cc2ccc(Cl)cc2)c(=O)n1,0,0.31791082,8046 -177071,CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(C)c(C)c4)ccc3n2)CC1,0,0.823493,297 -177072,COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1C#N)CC2,0,0.26647386,10186 -177092,CCc1nnc2c(NCCc3ccccc3)nc3ccccc3n12,0,0.39413595,5697 -177093,CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.31424645,8189 -177121,Cc1cc(C)n(CC(O)COc2ccc(F)cc2)n1,0,0.17946649,15374 -177126,COc1ccc(C)cc1NC(=O)CCN1CCN(c2ccccc2)CC1,0,0.26490673,10265 -177146,O=C(Nc1cccc(Cl)c1)c1cccnn1,0,0.27936623,9601 -177153,CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.19678047,14169 -177162,COc1ccc(N(C)C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.43202683,4785 -177183,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2F)c2ccccc21,0,0.448884,4429 -177186,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1[N+](=O)[O-],0,0.24452831,11251 -177201,CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3CC)cc1,0,0.68019056,1246 -177209,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccs1,0,0.1376789,18520 -177235,CCOc1ccc2[nH]c3c(NCCO)ncnc3c2c1,0,0.38962764,5825 -177236,Cc1c(-c2csc(N)n2)c2ccccc2n1C,0,0.57832474,2382 -177242,COc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1,0,0.5156086,3203 -177248,CNc1nc(-c2c(C)n(C)c3ccc(OC)cc23)cs1,0,0.66298926,1419 -177252,CC1=C(CC(=O)NCC(=O)NCC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1,0,0.3512526,6926 -177255,COCCNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C,0,0.21821861,12749 -177263,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccn2)cc1,0,0.4394054,4623 -177265,O=C(NCCCO)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.7853494,513 -177267,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCCOC(C)C)cc12,0,0.3043394,8589 -177269,CCOc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.31369817,8213 -177283,Cc1ccc(C(CC(=O)N2CCCCC2)c2ccccc2)c(O)c1C,0,0.38568008,5922 -177288,COc1ccccc1CNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.6122738,1965 -177297,Cc1cc(N(C)N)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.17602123,15587 -177309,CC(C)(C)C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.759428,655 -177310,O=C(O)COc1ccccc1/C=C1\C(=O)Nc2ccc(Br)cc21,0,0.7121975,976 -177324,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC,0,0.5013669,3405 -177332,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1c(F)cccc1Cl)CC(=O)N2,0,0.5627194,2570 -177339,CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.6712981,1338 -177342,O=S(=O)(Nc1ccc(Br)cc1)c1cccc2cccnc12,0,0.5252525,3065 -177349,COC(CNC(=O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O)OC,0,0.07875391,22469 -177356,COc1ccc(-c2nn(C)c3sc(C(=O)NCCN(C)C)cc23)cc1OC,0,0.6416794,1653 -177365,CCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.32307485,7871 -177390,CCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21,0,0.61643124,1920 -177398,CC(=O)NC(Cc1ccccc1)Cc1ccccc1,0,0.28788275,9220 -177411,O=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.51947063,3145 -177439,Cc1ccc(C(O)(CCN2CCCCC2)c2ccccc2)cc1,0,0.5029576,3384 -177450,C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.3425485,7211 -177458,CCCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.67508715,1298 -177488,CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])CC(C)C)CC1,0,0.20094989,13866 -177498,CCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.12107778,19741 -177501,CCCn1cnc2c(oc3ccccc32)c1=O,0,0.2541881,10789 -177502,CCc1nc2cccnc2n1-c1ccc(C(=O)O)cc1,0,0.17553674,15631 -177522,O=C1CCN(Cc2ccc(Br)cc2)CCN1CCO,0,0.20395859,13649 -177535,CCCN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.2873768,9244 -177568,CN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1,0,0.261961,10402 -177570,O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.25131932,10919 -177585,O=C1CCN(CCc2ccccc2)CCN1CCSc1ccccc1,0,0.31648862,8096 -177589,COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1,0,0.20386648,13653 -177609,CC(C)CN1CCC(=O)N(CCC#N)CC1,0,0.1641685,16486 -177615,COc1ccc(CC(=O)N2CCc3ccccc3C2)cc1,0,0.22444177,12359 -177617,O=c1cc(Cn2ccnc2)c2cc(O)ccc2o1,0,0.30217084,8678 -177630,COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OC)cc2O)cc1,0,0.83659714,249 -177638,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(C)c1,0,0.7340102,808 -177662,O=C1CC(=O)N(c2ccccc2F)C(=O)N1,0,0.15782273,16961 -177671,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1,0,0.83574075,253 -177685,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2)cc1,0,0.17277066,15826 -177703,CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21,1,0.5953234,2186 -177711,CCOCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.49349466,3576 -177722,CC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.3386384,7323 -177739,OCCCNc1nnc(-c2ccccc2)c2ccccc12,0,0.28432193,9380 -177742,Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.49512595,3542 -177757,COC(=O)c1ccc(OCC(O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.21493013,12951 -177776,CC(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.49926645,3452 -177819,Cc1cccc2c(N=Nc3ccccc3)c(O)[nH]c12,0,0.6587538,1464 -177849,COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1,0,0.33028466,7607 -177851,O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1,0,0.2836318,9410 -177854,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccccc1)cn2C,0,0.22342949,12423 -177858,CCN(CC)CCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O,0,0.15774216,16968 -177862,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.111789174,20440 -177874,O=C(Nn1cnc2ccccc2c1=O)c1c(F)cccc1F,0,0.16921805,16103 -177901,Cc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.59100163,2230 -177904,O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1,0,0.37918815,6090 -177907,Oc1cccc2ccc(N3CCOCC3)nc12,0,0.40412715,5455 -177913,CCOCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.2609687,10446 -177923,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1)OC,0,0.1489831,17674 -177929,COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.46464258,4083 -177942,CCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.27166933,9950 -177952,CCc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.36482316,6512 -177962,CCOc1ccc(NC(=O)CC(Cc2cc(C)cc(C)c2)C(=O)O)cc1,0,0.21407063,13009 -177976,COc1cc(NC(=O)CCn2c(=S)oc3ccccc32)cc(OC)c1OC,0,0.45854282,4222 -177978,CCc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.26078212,10457 -177979,CSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O,0,0.5601449,2599 -177980,Cc1ccccc1C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.41913038,5091 -177991,COc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.44598052,4489 -178021,Cc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1C,0,0.59485435,2190 -178029,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)c(C)c1NS(C)(=O)=O,0,0.1903357,14633 -178054,Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccc(N(C)C)cc2)cc1,0,0.49154973,3613 -178059,CCn1c(=O)c2cc(C(=O)NCCC(C)C)sc2c2ccccc21,0,0.48915944,3660 -178061,Cc1ccccc1Nc1nnc(-c2ccc(C(=O)NCCO)cc2)c2ccccc12,0,0.35460162,6805 -178064,CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21,0,0.40706676,5367 -178071,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc(OCC)c1OCC,0,0.49118865,3619 -178073,CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12,1,0.81049573,363 -178098,COc1ccccc1C1(O)C(=O)Nc2ccccc21,0,0.5169496,3176 -178099,CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.33250818,7542 -178106,COCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.19401284,14390 -178112,Cc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)c(C)c1,0,0.59817517,2139 -178124,O=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12,0,0.64633596,1608 -178125,Cc1ccc(C)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.4926329,3595 -178126,COc1ccccc1C1(O)C(=O)Nc2ccc(C)cc21,0,0.53482425,2926 -178134,COC(=O)NC1c2ccccc2Oc2ccccc21,0,0.29536495,8917 -178139,N=C1SCC(=O)N1c1ccccc1Cl,0,0.19510894,14305 -178141,CC(CN1C(C)CCCC1C)OC(=O)c1cccc(F)c1,0,0.17920136,15390 -178144,COc1ccccc1NC(=O)/C=C\c1ccco1,0,0.50058323,3417 -178147,CCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.6627641,1426 -178166,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1,0,0.15220056,17410 -178167,COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1OC,0,0.5609584,2587 -178173,CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.15311259,17336 -178176,Cc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCCC3,0,0.3828623,5992 -178181,Cc1nc(Cl)c(C(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.4052723,5420 -178182,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.18897498,14729 -178183,O=C(Nc1ccc(F)c(Cl)c1)c1cncs1,0,0.29319915,8993 -178191,C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.6955419,1095 -178197,COc1ccc(N2CCN(CCNC(=O)Nc3cccc(C)c3C)CC2)cc1,0,0.21657474,12855 -178207,Cc1cccn2c(=O)c3cc(C(=O)NCCCOC(C)C)sc3nc12,0,0.6920714,1136 -178208,COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1,0,0.4643741,4087 -178220,COc1ccccc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O,0,0.16971369,16062 -178243,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC)OCC,0,0.28777736,9223 -178246,COc1ccc(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.14893597,17682 -178247,CCOc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.30886728,8405 -178251,COc1cccc(NC(=O)c2cnc[nH]2)c1,0,0.18099812,15261 -178268,O=C(CN1CCc2ccccc2C1)Nc1ccc(OC(F)(F)F)cc1,0,0.36066905,6631 -178288,CC(C)(C)c1ccc(C(=O)OCCN2CCCCC2)cc1,0,0.33304504,7516 -178293,CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1F,0,0.19884853,14025 -178302,CCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.20630534,13473 -178315,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1,0,0.3672624,6442 -178338,Cc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1C,0,0.58278686,2336 -178346,CCOc1ccccc1/C=N/NC(=O)c1c(C)nc2ccc(Br)cn12,0,0.6922186,1134 -178355,Cc1c(NC(=O)Nc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.13353564,18838 -178357,CCN(CC)C(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.20481025,13589 -178381,COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,1,0.9346118,26 -178383,COc1c(C(=O)Nc2ccc(Br)cn2)ccc2ccccc12,0,0.718741,936 -178395,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)c1C,0,0.26297203,10361 -178405,CCCC(=O)NC(c1ccc(OC)cc1)c1c(O)ccc2ccccc12,1,0.6609332,1440 -178406,O=C(Cn1c(=O)oc2ccccc21)NCCc1ccccc1,0,0.11524938,20211 -178412,CC1=CCC2C(=O)N(c3cccc(C(=O)NC(C)c4ccccc4)c3)C(=O)C2C1,0,0.21296751,13077 -178432,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCC(C)C)cc3C2=O)CC1,0,0.08469455,22215 -178458,COc1ccc(CCNC(=O)CC(Cc2ccccc2)C(=O)O)cc1OC,0,0.07156069,22799 -178467,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1,0,0.43871215,4637 -178481,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Br,0,0.22324444,12430 -178488,Cc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1,0,0.20309761,13707 -178495,Cc1ccc(CCN2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.13070431,19054 -178510,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccccc1,0,0.26405564,10313 -178543,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.094729744,21614 -178546,COc1cc(OC)cc(C(=O)NC(C)CNc2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.40615562,5400 -178547,COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.09931685,21318 -178561,COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1,0,0.5939543,2200 -178572,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C(SCC(=O)O)c1ccc(C(F)(F)F)cc1,0,0.6272507,1817 -178578,COc1cc([N+](=O)[O-])ccc1NC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1,0,0.4069792,5371 -178606,O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccccc1Cl,0,0.2459051,11183 -178616,COC(=O)N1c2ccccc2CCc2ccccc21,0,0.3209209,7953 -178622,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.25435495,10779 -178640,CC(C)N1C(=O)CCC1C(=O)NCc1ccc(F)cc1Cl,0,0.07593262,22607 -178655,CCOc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.4399507,4607 -178663,CCCCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.1758569,15602 -178668,COc1ccc(C2(C(=O)NCCc3ccccc3)CCCC2)cc1OC,0,0.2176185,12787 -178677,CC(C)(CCO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.37860066,6108 -178684,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1,0,0.15882862,16887 -178688,CSc1ncccc1C(=O)NC1CCCCCCC1,0,0.18967806,14685 -178691,CCN(CC)c1ccc2c(cc1=O)[C@@H](NC)CCc1cc(OC)c(OC)c(OC)c1-2,1,0.776724,548 -178700,C=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O,0,0.4900388,3644 -178702,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)NC,0,0.09809917,21406 -178707,COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1,0,0.13421088,18795 -178708,CC(C)(C)Nc1c2ccccc2nc2ccccc12,1,0.72901636,847 -178719,CCOc1ccc(NC(=O)NCc2cccn2C)cc1,0,0.13518132,18718 -178723,Cc1ccc(C(=O)C[n+]2ccccc2)cc1,0,0.26352167,10334 -178733,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18315028,15114 -178742,COc1cccc(Nc2ccc(C(=O)O)cc2N)c1,0,0.19299585,14455 -178743,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,0,0.19657339,14187 -178750,COc1ccc(NC(=O)CC(C)n2ccnc2)cc1,0,0.23350169,11834 -178754,Cc1ccc(CSCC(=O)Nc2ccccc2)cc1,0,0.26460782,10284 -178772,NC(Cc1ccccc1)C(=O)N1CCCCC1,0,0.17031536,16001 -178783,CCC(O)c1nc2ccccc2n1CCc1ccccc1,0,0.4094956,5308 -178792,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.3581984,6700 -178810,CNS(=O)(=O)c1cn(CC(=O)NCc2ccccc2OC)cc1S(=O)(=O)NC,0,0.08233787,22309 -178871,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cccc(Br)c1,0,0.30670732,8492 -178880,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S,0,0.8784093,121 -178885,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1,0,0.38264644,5998 -178900,COc1ccc(CCC(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.22753304,12171 -178912,Fc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.35458687,6806 -178919,Cc1cc(C)cc(NC(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)c1,0,0.4911003,3624 -178920,CCCN1CCN(CCNC(=O)Nc2ccccc2Cl)CC1,0,0.18045345,15299 -178961,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.4755228,3886 -178963,COCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.105465576,20876 -178973,CCC(C)NC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.202037,13779 -178974,CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2,0,0.16674829,16274 -179006,Oc1cccc(N2Cc3ccccc3C2)c1,0,0.43341675,4747 -179009,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.2799962,9567 -179010,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.07490529,22657 -179031,CCOC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1,0,0.13068599,19056 -179035,COc1ccc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1,0,0.2729908,9892 -179042,Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.1900278,14653 -179050,COC(=O)Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.259574,10518 -179068,C=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1,0,0.15471442,17207 -179083,Cc1ccccc1C(=O)N/N=C/c1cccc2ccccc12,0,0.7298709,839 -179088,COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2,1,0.65823525,1470 -179101,COC(=O)C(C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.11629601,20122 -179123,Cc1ccc(CN2C(=O)CCC2C(=O)NCCc2ccccc2)cc1,0,0.10965669,20592 -179130,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2cccc(C)c2)C1,0,0.13366525,18827 -179136,COc1ccc(C(=O)NCCOc2ccccc2Cl)c(OC)c1OC,0,0.30856922,8420 -179137,COc1cc(C(=O)NCCOc2ccccc2)cc(OC)c1OC,0,0.27540272,9782 -179152,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(CC)cc2)c(=O)[nH]1,0,0.27295026,9893 -179155,COc1ccccc1Cn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.56584674,2523 -179165,CCc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.46754357,4029 -179173,COc1cccc2cc(CC(=O)c3cc(C)ccc3C)c(=O)oc12,0,0.4956038,3533 -179179,CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.08769752,22051 -179181,Cc1cc(C(=O)Nc2ccc(C#N)cc2)on1,0,0.1282758,19208 -179183,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCOC,0,0.111028224,20494 -179201,Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.27822596,9651 -179202,CCCCN(C)C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.18366428,15081 -179211,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Br)cc1,0,0.3111795,8316 -179213,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.31234944,8269 -179214,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.30813888,8437 -179242,CCOC(=O)C(CC)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.09875288,21360 -179263,COc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c2ccccc12,0,0.45219535,4366 -179266,CC1CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,0,0.12084446,19761 -179277,COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c([N+](=O)[O-])cc1OC,0,0.24212436,11361 -179283,Cc1ccccc1NC(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1,0,0.2569981,10653 -179290,COc1ccccc1OCCNC(=O)c1ccc(Br)cc1,0,0.17498913,15667 -179294,Cc1cc(C)c(CSc2nnnn2-c2ccc(C(=O)O)cc2)c(C)c1,0,0.27514845,9794 -179309,CC(Sc1nc2c(N)ncnc2n1CCOc1ccccc1)C(=O)O,0,0.27907807,9611 -179317,COc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.67154396,1334 -179322,O=C(CCc1ccccc1)Nc1cccnc1,0,0.18623078,14925 -179328,COc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.6453229,1617 -179332,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1Cl,0,0.18791763,14808 -179350,O=C(/C=C/c1ccccc1)N1CCOCC1,0,0.28488255,9349 -179356,O=C(Nc1ccncc1)c1ccc(Cl)cc1,0,0.26372927,10328 -179394,CCOc1ccc2c(c1)c1nc3ccccc3nc1n2C,0,0.85978,180 -179404,CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.15883361,16885 -179407,CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,0,0.3870041,5891 -179408,CC1=C(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)SCCO1,0,0.14877301,17690 -179444,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Cl)s1,0,0.34173527,7229 -179453,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.33261713,7536 -179468,O=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21,0,0.66143245,1434 -179475,O=C(O)c1ccc(N/N=C/c2c(F)cccc2Cl)cc1,0,0.57331944,2446 -179492,CCc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.25374117,10805 -179498,CCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.20301305,13714 -179523,CCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.5353192,2915 -179527,Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1,0,0.42974663,4840 -179537,O=C(O)C1C2CCC(C2)C1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14004232,18337 -179542,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)cc1)CC(=O)N2,0,0.4608025,4160 -179562,COc1ccccc1-n1cc(-c2ccc(C)cc2)[nH]c1=S,1,0.5894523,2246 -179570,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)cc1,0,0.20123188,13838 -179571,COc1ccccc1/C=N/NC(=O)CSc1ccc2ccccc2n1,1,0.70416963,1035 -179577,COc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.094071016,21650 -179618,Cc1c(CNCCc2ccccc2Cl)c(C(=O)O)c(C)n1-c1ccccc1,0,0.46399283,4098 -179648,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.22167328,12527 -179663,C/C(=C\c1cccc(Br)c1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.7723169,569 -179700,COc1ccc(OC)c(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1,0,0.33954614,7294 -179709,O=C(C[n+]1cc(Br)cc(Br)c1)c1ccccc1,0,0.304139,8600 -179710,CC(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.39847684,5578 -179716,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C(C)C)ccc3n2C)CC1,0,0.15250453,17384 -179717,COc1ccc(C)cc1NC(=O)n1ncc2c(C)cccc21,0,0.32774958,7696 -179734,CC(C)(CO)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2,0,0.4543861,4315 -179744,CC1CCCN(C2(O)C(=O)Nc3ccc(Cl)cc32)C1,0,0.14287128,18128 -179754,CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.46830767,4012 -179755,COC(=O)CNC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0,0.21612461,12879 -179768,Cc1csc(Nc2nc(N)c(C(=O)Nc3ccccc3)o2)n1,0,0.60715693,2027 -179776,CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C,0,0.33502626,7443 -179783,O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1,0,0.66005266,1450 -179784,O=C1CSC(c2ccccc2F)N1c1ccccc1F,0,0.2615491,10420 -179787,O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1,0,0.6778713,1264 -179788,CCCN1CCN(C(=O)c2ccc3nc(CC)c(CC)nc3c2)CC1,0,0.19749348,14109 -179789,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(O)cc1,0,0.3558282,6772 -179792,O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1,0,0.59380925,2201 -179799,CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2OC)c2ccccc21,0,0.23961358,11502 -179802,CCCC(=O)O/N=C(\c1ccccc1)c1ccncc1,0,0.14461291,17997 -179803,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCCC1,0,0.40742698,5362 -179808,O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=C1\C=Nc2ccccc21,0,0.67079836,1344 -179824,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1F,0,0.42811114,4881 -179832,O=C(N/N=C\c1cccnc1)c1ccc(Cl)cc1Cl,0,0.42837614,4873 -179851,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.107420675,20746 -179876,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.24205576,11370 -179883,COc1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.11520651,20213 -179900,COc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1,0,0.3320226,7556 -179904,CCOC(=O)N1CCN(CC(O)COc2ccc(CC)cc2)CC1,0,0.1854229,14986 -179907,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(/C=C/C(=O)O)c3)C2=O)cc1,0,0.30856177,8421 -179914,Cc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1,0,0.24868967,11056 -179926,CSc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1,0,0.38935974,5832 -179942,OC(COc1ccc(Cl)cc1)CN1CCN(c2ccccc2)CC1,0,0.3570678,6730 -179947,S=C(c1ccc(Br)cc1)N1CCCC1,0,0.20751114,13400 -179953,CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1,0,0.80704063,385 -179954,Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1,0,0.36842206,6408 -179958,CC(C)NC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.22587255,12280 -179964,Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1,0,0.41228333,5246 -179982,O=C(Nc1cc(NC(=O)c2ccccc2F)ccc1Cl)c1ccccc1,0,0.5046451,3359 -180001,CN(C)c1ccc(C(CNC(=O)c2cccs2)N(C)C)cc1,0,0.23243977,11908 -180009,CCOC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.22179364,12517 -180014,COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3C)C2=S)cc1OC,0,0.3078574,8448 -180020,CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.30843824,8429 -180030,Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1F,0,0.659313,1458 -180037,CC1=C(C(=O)Nc2ccccc2C(=O)NCCCOC(C)C)SCCO1,0,0.16880228,16134 -180040,CCOC(CNC(=O)c1cccn2c(=O)c3c(C)c(C)sc3nc12)OCC,0,0.44765753,4459 -180046,COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1,0,0.45796666,4230 -180053,COP(=O)(CN(Cc1ccccc1Cl)C(=S)Nc1ccccc1C)OC,0,0.20108654,13853 -180063,Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.22375736,12401 -180083,CC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.1294816,19135 -180089,Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.22729102,12185 -180106,CCc1ccccc1NC(=O)CCOc1ccccc1,0,0.19863103,14035 -180112,CCOc1ccc(Br)cc1C(=O)N/N=C/c1cccnc1,0,0.43628854,4684 -180118,CCN(CC)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.16177042,16665 -180120,CCOCCCNC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.14754944,17785 -180121,COc1ccccc1C(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.67612237,1281 -180122,O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.15888835,16879 -180127,O=C(Nc1ccccc1Cl)C1Cc2ccccc2O/C1=N\O,0,0.4726085,3933 -180150,O=[N+]([O-])c1cccnc1Oc1ccc(OCc2ccccc2)cc1,0,0.577076,2394 -180179,O=C(N/N=C/c1cccc2ccccc12)c1cccnc1,0,0.47623256,3874 -180183,O=C(Nc1cnccn1)c1ccc(Cl)cc1,0,0.21108684,13175 -180185,O=C(Cc1cccs1)NCc1cc(Cl)cc(Cl)c1,0,0.25766093,10609 -180228,Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)c1,0,0.3228332,7876 -180235,CCOc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.1359118,18655 -180236,CS(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.3442558,7147 -180246,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1(N(C)C)CCCCC1,0,0.21094126,13185 -180252,O=C(NCC(=O)N1CCCC1)c1ccccc1F,0,0.10632372,20815 -180259,COc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.18224594,15175 -180263,N#Cc1ccc(Oc2c(Cl)cncc2Cl)cc1,0,0.4708047,3969 -180285,Cc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1,0,0.7113149,981 -180289,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.20860073,13319 -180293,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2,0,0.16439594,16465 -180296,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.17977592,15351 -180331,CCCNC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1,0,0.22317758,12438 -180355,Cc1ccn2c(C(=O)N/N=C/c3ccc(Cl)cc3)c(C)nc2c1,0,0.6849204,1204 -180365,COC(=O)c1sccc1NC(=O)c1ccccc1F,0,0.21393144,13017 -180368,O=[N+]([O-])c1ccc(CSc2ccccn2)cc1,0,0.2645925,10286 -180375,CN(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.73055845,837 -180377,Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,0,0.16416858,16485 -180384,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)C2)c1,0,0.19075799,14601 -180399,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1,0,0.26374844,10327 -180408,Cc1nc(C(F)(F)F)c(C(=O)O)cc1-c1nc(-c2ccccc2)cs1,0,0.4865116,3707 -180428,CN(C)C(CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1,0,0.47798553,3849 -180429,O=C(NCC1COc2ccccc2O1)c1cccs1,0,0.219663,12650 -180453,Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1,0,0.29742172,8848 -180455,CC(C)CN(CC(C)C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.21032262,13223 -180460,O=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.08414912,22245 -180468,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.35090992,6933 -180471,COc1ccc(C(=O)N2CCCc3ccccc32)cc1OC,0,0.3436014,7172 -180476,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3Cl)ccc12,0,0.5150445,3213 -180477,Cc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1,0,0.48037952,3806 -180495,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CC(CC(=O)O)c2ccccc2)cc1,0,0.47620115,3875 -180514,Cn1nccc1NC(=O)Nc1ccccc1,0,0.17700876,15530 -180521,Cc1noc(C)c1C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.40535346,5418 -180523,CC(C)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.1957072,14247 -180540,O=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1,0,0.19517772,14299 -180543,Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1,0,0.34443566,7138 -180549,CCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2,0,0.17539449,15637 -180557,CSc1ccccc1NC(=O)CN(C)C(=O)Cc1c(F)cccc1Cl,0,0.18582746,14956 -180580,COc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cn1,0,0.26406616,10312 -180581,COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.3059371,8525 -180583,O=C(O)c1nn(CCOc2cccc(Br)c2)c(=O)c2ccccc12,0,0.21904284,12686 -180607,CC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1,0,0.2606838,10464 -180608,CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2,0,0.3621564,6582 -180611,COc1cc(CCC(=O)NNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.23142259,11972 -180639,Cc1cc(C)cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.44971853,4412 -180653,Cc1ccc(S(C)=O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.31059435,8343 -180654,O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1,0,0.36713052,6445 -180669,O=C(CNS(=O)(=O)c1cccc(Br)c1)NCC1CCCCC1,0,0.08300402,22287 -180670,CCS(=O)(=O)c1ccc2oc(Nc3cc(Cl)ccc3OC)nc2c1,0,0.5499243,2714 -180675,CC(C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.23326404,11853 -180677,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccccc1,0,0.6335666,1757 -180697,CCC(C)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.10462127,20938 -180726,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)o1,0,0.17762673,15492 -180742,Cc1ccc(F)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10257002,21090 -180743,CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.27188936,9934 -180772,Cn1c(=O)c2c(nc(Oc3ccccc3Br)n2C)n(C)c1=O,0,0.29246205,9023 -180788,CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccccc1,0,0.29530996,8920 -180837,COc1ccc(C(=O)OCC(=O)NC2CCCC2)c(OC)c1,0,0.09681959,21483 -180852,O=C1CN(C(=O)/C=C/c2ccc(Br)cc2)CCN1,0,0.5207879,3125 -180853,COc1ccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2)cc1,0,0.07507932,22647 -180868,Cc1ccc(CNc2cccnc2)cc1,0,0.24582143,11188 -180886,N#Cc1cccnc1N1CCN(C(=O)c2cccs2)CC1,0,0.16783425,16195 -180901,O=C1CNC(=S)N1Cc1ccc(Cl)cc1,0,0.2584838,10564 -180908,Cc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.6341809,1750 -180909,CC1(C)CC(=O)N(c2cccc(Cl)c2)C(=O)C1,0,0.1194617,19868 -180958,Cc1nc(C(F)(F)F)ccc1C(=O)NCC(O)c1ccccc1,0,0.32700413,7722 -180980,Cc1cccc(NC(=O)c2cccnc2Oc2ccccc2)c1C(=O)O,0,0.36254793,6577 -180998,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)COCC(=O)O)s1,0,0.25730693,10633 -181016,CCN(CC)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.48249277,3764 -181024,COc1cc2nc(NC(=O)c3ccc(F)cc3Cl)sc(=O)c2cc1OC,0,0.56590223,2522 -181035,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CN3CCC2CC3)cc1,0,0.10261708,21088 -181054,N#C/C(=C\c1ccccc1)C(=O)NC1CC1,0,0.55903125,2611 -181086,CN(C)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.09600695,21526 -181099,Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3)CC2)n1,0,0.377354,6149 -181105,COc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1,0,0.55475044,2665 -181111,O=C(OCc1ccc(Br)cc1)c1cccnc1Cl,0,0.3198256,7988 -181131,CS(=O)(=O)Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)C2)cc1,0,0.19061561,14611 -181141,O=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.18028297,15307 -181142,Fc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1,0,0.54174274,2823 -181149,CC(=Nc1ccccc1C(F)(F)F)c1ccncc1,0,0.28853893,9188 -181182,CC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)n[nH]c1=O,0,0.14063162,18298 -181184,CN1C2CCC1CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C2,0,0.1724102,15852 -181212,Cc1ccc(CNC(=O)Nc2ccc(F)cc2F)n1C,0,0.14678507,17853 -181223,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl,0,0.42066363,5047 -181227,O=C(NCCc1ccc(Cl)cc1)c1ccc2ccccc2n1,0,0.54345787,2804 -181255,CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F,0,0.11346872,20324 -181267,Brc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCCO2,0,0.45655677,4266 -181282,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.10055238,21245 -181287,O=C(CSc1nc2ccccc2[nH]1)c1ccccc1F,0,0.38818932,5864 -181299,O=C(O)c1cc2c(cc1NC(=O)c1c(F)cccc1F)OCCCO2,0,0.20220399,13767 -181307,O=C(CCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,0,0.57651585,2405 -181309,CC(C)NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1574588,16993 -181318,O=C(O)CCN1c2cccc3cccc(c23)S1(=O)=O,0,0.17303655,15806 -181363,N#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1,0,0.2816678,9484 -181387,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.26997167,10023 -181404,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.3113696,8308 -181406,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.11548229,20184 -181414,NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.25535494,10728 -181419,CC(NC(=O)Cc1ccsc1)c1ccc(Cl)cc1Cl,0,0.35263255,6879 -181430,Cc1noc(C)c1CSc1ccccc1C(=O)O,0,0.16009437,16783 -181441,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.07595161,22606 -181446,CCOc1ccc(CCNC(=O)CCOc2cc(C)ccc2C)cc1OCC,0,0.34222108,7219 -181452,COc1ccc(C(CNC(=O)Cc2ccccc2Cl)N2CCCCC2)cc1,0,0.22876406,12106 -181484,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1,0,0.5828714,2335 -181489,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)c(C)c1,0,0.08709072,22085 -181498,COc1ccc2nc(C)cc(NCCN3CCOCC3)c2c1,0,0.3642106,6530 -181499,O=C(CSc1cc(Cl)ccc1Cl)NCCCn1ccnc1,0,0.33480683,7457 -181511,NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.09523372,21575 -181558,Cc1cccc(C)c1NCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.2940665,8967 -181560,COc1cc(CCC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.3284345,7677 -181563,O=C1NC(=O)N(c2ccccc2)C1=O,0,0.22652178,12243 -181567,COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1,0,0.45253766,4360 -181569,O=C(O)CC/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1,0,0.59553766,2182 -181597,COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccccn2)CC1,0,0.25393602,10796 -181604,CC(C)N(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(C)C,0,0.20280303,13728 -181605,CCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c2ccc(C)nc21,0,0.28806227,9212 -181632,CC(NC(=O)COc1ccccc1Cl)c1ccccc1,0,0.23786707,11589 -181636,COc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12,0,0.5858333,2305 -181654,CN1CCC(N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.27063933,9995 -181670,Cn1ccsc1=NC(=O)c1ccc(OC(F)(F)F)cc1,0,0.31455797,8175 -181677,CC(C)CCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.13725245,18557 -181684,N#Cc1cccc(NC(=O)c2cncn2-c2ccccc2)c1,0,0.25203052,10878 -181685,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)nc1,0,0.20807172,13355 -181691,COc1ccc(N2CCN(C(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.22594589,12277 -181693,CC(C)C(NC(=O)Nc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.079211265,22447 -181699,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(F)c2)cc1,0,0.110958,20501 -181704,CC(C)(C)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.22911482,12088 -181717,CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1,0,0.50470585,3353 -181725,O=C(NCC1CCCCC1)c1cc(Br)ccc1Cl,0,0.21709669,12820 -181740,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCC(F)(F)F,0,0.20971046,13261 -181744,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.49260512,3596 -181747,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CCCCC1,0,0.09051399,21888 -181749,CCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21,0,0.26560718,10231 -181767,COc1ccc(CNCc2ccc(OC)c3ccccc23)cc1,0,0.7692994,586 -181782,COc1ccc(C(=O)N2CCC(C(=O)O)CC2)c2ccccc12,0,0.12800567,19228 -181800,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCC(F)(F)F,0,0.08065019,22391 -181816,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1[N+](=O)[O-],0,0.14713603,17827 -181827,Cc1ccc(N=C2C(=O)Nc3ccccc32)c(C)c1,0,0.6952084,1100 -181828,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1C,0,0.3071879,8474 -181832,CN(C)c1ccc(N=Nc2ccccc2Br)cc1,0,0.510501,3270 -181838,COC(=O)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1,0,0.21429455,12997 -181843,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.11984357,19839 -181877,CC/C(=N\Nc1nncc2ccccc12)c1ccc(F)cc1,0,0.415351,5184 -181883,NC(=O)CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.21254936,13103 -181891,COc1ccc(C(=O)OCC(=O)NC2CCCC2)c(OC)c1OC,0,0.11991823,19833 -181907,Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O,0,0.6905918,1146 -181914,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1c[nH]c2ccccc12,0,0.25413278,10791 -181922,CC(C)(C)c1ccc(C(=O)N2CCCC2c2cccs2)cc1,0,0.43565917,4700 -181933,COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O,0,0.78678507,504 -181934,O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(Br)cc1,0,0.16007537,16785 -181951,COc1ccc(CCNC(=O)c2cc3c(F)cccc3s2)cc1OC,0,0.50320905,3379 -181955,O=C1CN(C(=O)c2cccc(Br)c2)c2ccccc2N1,1,0.36144894,6599 -181964,CS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.40162632,5500 -181997,COc1ccccc1CCC(=O)NCCCn1ccc2ccccc21,0,0.15800104,16951 -182006,CS(=O)(=O)c1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.116645075,20095 -182010,COc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1OC,0,0.07495092,22654 -182013,N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.37764505,6140 -182017,O=C(OCc1c(F)cccc1Cl)c1cnc2ccccc2n1,0,0.50543475,3345 -182027,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.48767552,3681 -182037,CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2,0,0.28169942,9483 -182038,COc1cc(OC)c(C(=O)OCC(=O)N2CCOCC2)cc1OC,0,0.06935729,22869 -182046,CC(C)CN(CC(C)C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.114741474,20245 -182047,Cc1[nH]ncc1-c1nc2ccccc2[nH]1,0,0.3503741,6959 -182057,CCCCN(C(=O)c1ccc(C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10659831,20799 -182060,CC(C)(CNC(=O)c1ccccc1NS(C)(=O)=O)N1CCCCC1,0,0.15410385,17263 -182067,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,0,0.22851917,12115 -182072,CC(C)n1nccc1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.4588953,4213 -182077,COc1ccc(CCN(C)CC(O)COc2ccc(C(C)=O)cc2OC)cc1OC,0,0.3067032,8493 -182083,COc1ccc(CNc2ncnc3ccccc23)cc1,0,0.47128516,3957 -182089,CS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1,0,0.17458934,15690 -182101,COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1OC,0,0.43081424,4817 -182103,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.3114439,8305 -182107,O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1F,0,0.10334474,21024 -182113,CCCC[n+]1c2ccccc2cc2ccccc21,0,0.4558067,4285 -182114,O=C(Nc1ccc(Br)cn1)c1ccc(Br)s1,1,0.4445899,4517 -182115,CCC[n+]1c2ccccc2cc2ccccc21,1,0.47627598,3873 -182119,NS(=O)(=O)c1ccc(CNC(=O)CCCSc2ccccc2)cc1,0,0.14596124,17906 -182145,CNC(=S)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1,0,0.6355981,1736 -182152,CC(=O)N1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=S,0,0.12092436,19754 -182161,COc1cc(OC)c(C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.106198214,20829 -182176,CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1,0,0.117539525,20010 -182187,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.060956266,23139 -182201,O=C(NC12CC3CC(CC(C3)C1)C2)c1cncc(Br)c1,0,0.49809906,3475 -182211,Cc1cc2ccccn2c1C(=O)c1ccc(F)cc1,0,0.45539632,4296 -182232,O=C(O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.13034976,19081 -182244,O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)nc2ccccc12,0,0.8478192,221 -182266,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(C)=O)nc2c1,0,0.26070777,10463 -182274,CN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2cc(F)c(F)cc2Cl)c1,0,0.08712625,22083 -182276,CCNc1nc(NCC)nc(N/N=C/c2ccc(C(=O)OC)cc2)n1,0,0.59141886,2228 -182290,CC(C)c1ccc(OCC(O)CNC(C)c2ccccc2)cc1,0,0.59867185,2132 -182305,Cc1cc(C)c(NC(=O)CC(=O)c2ccccc2)c(Cl)c1,0,0.27157977,9955 -182326,CCOC(=O)C1CCN(CC(O)COCc2ccccc2)CC1,0,0.18481047,15024 -182331,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1,0,0.11561734,20175 -182351,CCOc1ccc(CN(C)CC(O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,1,0.8001859,426 -182356,CN(Cc1nnc(-c2ccc(F)cc2)o1)c1ccccc1,0,0.19211815,14515 -182366,CCN1CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.13627069,18630 -182372,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1,0,0.10121529,21196 -182376,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.38006902,6069 -182381,COc1ccccc1NS(=O)(=O)c1ccc2oc(SC)nc2c1,0,0.42876816,4862 -182403,CC(c1ccco1)N(C(=O)c1cccc(Br)c1)c1ccccn1,0,0.52999896,2990 -182407,NS(=O)(=O)c1ccc(CCNc2ccccc2[N+](=O)[O-])cc1,0,0.2842283,9384 -182409,CN(C)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.47349387,3920 -182431,O=C(O)c1nc(NCCc2ccccc2)ncc1Cl,0,0.20327744,13688 -182459,CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.22694927,12208 -182468,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N(C)C,0,0.4302877,4826 -182477,CCc1ccccc1NCc1cc(=O)oc2cc(C)ccc12,0,0.5958511,2176 -182488,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(C#N)cc2)c1,0,0.044833984,23383 -182511,COc1ccc(CNC(=O)c2sccc2C)cc1,0,0.2089249,13303 -182546,COc1ccc(OCC(=O)NC2CCCc3ccccc32)cc1,0,0.3347117,7464 -182551,COCCn1c(SCC(=O)NC(C)c2ccccc2)nc2ccccc21,0,0.22578728,12289 -182559,CCCCn1c(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.3476479,7037 -182570,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3)cc2)c1,1,0.433457,4746 -182583,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1,0,0.09453577,21624 -182584,COc1cc(CC(=O)OCC(=O)N2C(C)CCCC2C)cc(OC)c1OC,0,0.13253795,18904 -182600,CC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O,0,0.6536192,1516 -182610,COc1cccc(Oc2nc(N)ncc2[N+](=O)[O-])c1,0,0.3166684,8087 -182640,CCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O,0,0.34959623,6984 -182643,O=C(O)c1cc(N/N=C/c2cccc3ccccc23)ccc1Cl,1,0.74210936,761 -182673,CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CC2CCC1C2,0,0.19808179,14073 -182681,CC(Cc1nnc(SCC(=O)O)n1N)c1ccccc1,0,0.07353168,22715 -182694,O=C(NCc1ccccc1)c1ccc2ccccc2n1,0,0.37816858,6125 -182700,O=C(O)/C=C/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10602589,20844 -182717,CCCc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1,0,0.40918466,5317 -182725,O=[N+]([O-])c1cccc(C2(O)COc3ccccc3O2)c1,0,0.43740654,4660 -182735,COc1ccc(CNC(=O)C(C)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1,0,0.17735218,15500 -182767,CC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.09752856,21427 -182769,O=C(O)c1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1,0,0.16569352,16356 -182774,CCOc1ccccc1NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C,0,0.15942942,16841 -182776,O=[N+]([O-])c1cccc(-c2nnc3n2CCCCC3)c1,0,0.1898737,14668 -182810,COc1cc(C)c(CN2CCN(C(C)C(=O)NC(C)c3ccccc3)CC2)cc1OC,0,0.3461593,7089 -182823,CC(=O)Nc1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1,0,0.21676774,12842 -182824,COc1ccc(NC(=O)c2ccc(F)c(F)c2)c2ccccc12,0,0.45017797,4405 -182827,O=P(CCCO)(Cc1ccccc1)Cc1ccccc1,0,0.32266003,7884 -182831,CC1CN(C(=O)COC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC(C)O1,0,0.11985682,19838 -182842,Cc1cc(-c2ccc(Cl)cc2)c2cnn(C(C)C)c2n1,0,0.574125,2441 -182851,CC(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1,0,0.14204977,18186 -182864,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)cc1,0,0.17781089,15477 -182875,O=S(=O)(NC1CC1)c1ccc(F)c(F)c1,0,0.09364946,21678 -182896,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.11151035,20460 -182955,O=C(O)c1cccc(C(=O)O)c1,0,0.10605554,20840 -183001,O=S1(=O)N[C@@H](CC2=CCCCC2)C2CCCCC2O1,0,0.3194565,8002 -183002,O=C(O)C1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1,0,0.123079725,19599 -183012,CSc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.16823886,16172 -183014,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.10272715,21081 -183016,Cc1cccc(Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)c1,0,0.70305043,1050 -183037,CN(C)S(=O)(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.1312857,19014 -183041,NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.074170426,22687 -183043,CNC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.11299019,20357 -183050,CCc1nnc(NC(=O)c2cc(Cl)ccn2)s1,0,0.27811697,9657 -183058,CC(C)C[C@@H](C(=O)O)N(Cc1cccc(CN([C@@H](CC(C)C)C(=O)O)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.1577872,16964 -183075,[2H]C([2H])(CCOS(N)(=O)=O)c1ccccc1,0,0.23846322,11555 -183077,CC(C)(CCOC(=O)c1ccccc1)NS(=O)(=O)OCC(Cl)(Cl)Cl,0,0.27221748,9923 -183091,CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1,0,0.08196929,22331 -183098,CN(C)C(=S)Oc1ccccc1-c1ccccc1OC(=S)N(C)C,0,0.41868222,5104 -183113,C[C@H](C(O)c1ccccc1)N(C)C(=O)CN,0,0.19032592,14634 -183125,O=S(=O)(NC1CCCCC1)OCC(Cl)(Cl)Cl,0,0.3077324,8449 -183127,COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O,0,0.17710006,15518 -183133,O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.16039823,16756 -183173,CCc1cccc(CC)c1NC(=O)CNCc1cccs1,0,0.2018521,13789 -183181,N#Cc1ccc(C(=O)NCC2CCCCC2)cc1,0,0.10886844,20654 -183188,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.13459711,18770 -183212,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(C#N)cc1,0,0.07020616,22846 -183214,O=C(Cc1ccccc1)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.23301616,11870 -183248,COc1ccccc1CNc1nc(C)c(C(C)=O)s1,0,0.34919092,6999 -183251,CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,0,0.15410563,17262 -183254,CC(=O)C(Cc1ccccc1)NC(=O)CN(C)Cc1ccccc1Cl,0,0.1465264,17871 -183268,O=C(O)C(CO)(c1ccccc1)c1ccccc1,0,0.4005774,5532 -183277,CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1,0,0.2202897,12615 -183328,COc1ccc(CNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.37516874,6204 -183338,CC(=O)NCCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.19960894,13965 -183349,CCOC(=O)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.11171022,20449 -183361,CC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1,0,0.65303785,1524 -183366,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccccc1F,0,0.07695577,22557 -183404,Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(N)=O)C2=O)cc1,0,0.1557956,17133 -183426,COc1ccc(NC(=O)CCC(=O)c2cccs2)c(OC)c1,0,0.1422794,18167 -183444,COc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1O,0,0.1700236,16026 -183463,CN(C)C(=O)CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.08154621,22350 -183468,NC(=O)C1CCCN(CC(=O)N2CCN(c3ccccc3)CC2)C1,0,0.0899097,21929 -183479,CCOC(=O)C1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)CC1,0,0.14356925,18076 -183481,Cc1cccc(S(=O)(=O)NC2CCCCCCC2)c1,0,0.16989252,16038 -183482,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc(OC)c1OC,0,0.27049327,10001 -183489,COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1,0,0.17123471,15939 -183505,CN1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1,0,0.34732038,7048 -183517,O=C(O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)c(Cl)cc1Cl,0,0.5925431,2211 -183518,Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,0,0.45794055,4231 -183532,CC(NC(=O)c1cnc2ccccc2n1)c1ccccc1,0,0.3169739,8074 -183539,COc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,0,0.20823514,13343 -183543,CCOP(=O)(OCC)C(NC(=O)c1cccs1)c1ccccc1,0,0.30100164,8723 -183545,Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1c(F)cccc1Cl,1,0.79140127,470 -183554,CCOc1ccc(C(=O)OCC(=O)N2CCCC2)cc1OCC,0,0.12682354,19312 -183555,COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(OC)c1O,0,0.63767236,1705 -183565,CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.058602143,23182 -183566,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.08409472,22248 -183576,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)cc1,0,0.13565075,18676 -183590,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)F)c(Cl)c1,0,0.113070436,20349 -183595,CCN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,1,0.77762896,545 -183601,CNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.18653964,14911 -183602,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(=O)[nH]c1,0,0.2212855,12554 -183610,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccc1F,0,0.2843862,9375 -183640,COc1ccccc1CNC(=O)Cn1cnnn1,0,0.13669705,18596 -183641,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1F,0,0.33625713,7410 -183649,CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC,0,0.26095068,10447 -183688,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2C)c(=O)[nH]c1=O,0,0.10278674,21072 -183692,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1,0,0.11157155,20458 -183703,COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1,1,0.42778844,4887 -183725,O=C(c1ccc2ccccc2c1)N1CCN(Cc2ccccc2)CC1,0,0.42373246,4966 -183757,O=C(O)C1CCCN(C(=O)c2cccc3ccccc23)C1,0,0.13090523,19039 -183759,CCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.21464701,12972 -183765,O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.20036748,13907 -183807,COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1OC,0,0.38317218,5983 -183808,CCOC(=O)Cc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.2847369,9354 -183809,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.10963335,20594 -183810,CNS(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1C,0,0.07411487,22689 -183825,O=C(Nc1ccccc1N1CCOCC1)c1ccc(OCc2cscn2)cc1,0,0.30165777,8697 -183854,N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccc(Cl)cc1,0,0.7666727,606 -183860,O=S(=O)(/C=C/c1ccccc1)N1CCNCC1,0,0.36091223,6622 -183865,CC(=O)c1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.17806269,15458 -183868,COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O,0,0.15967368,16823 -183871,CC1Cc2ccccc2N1Cc1cccc([N+](=O)[O-])c1,0,0.3894709,5831 -183877,O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1Cl,0,0.20697136,13432 -183885,CCOC(=O)C1CCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC1,0,0.0680195,22908 -183893,CC(=O)c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.42261854,4998 -183896,O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)cn1,0,0.39155167,5768 -183907,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.12666823,19322 -183910,CCCCn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.32226598,7893 -183920,Cc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C,0,0.3505259,6953 -183935,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2)c1,0,0.06303583,23080 -183979,COC(=O)C(Cc1ccccc1)NCC(=O)Nc1cccc(Cl)c1C,0,0.18654637,14909 -183980,COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1,0,0.3135443,8221 -183991,CSc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.6571911,1483 -183992,CCc1ccc(NC(=O)C(C)OC(=O)CC(NC(C)=O)c2ccccc2)cc1,0,0.12474543,19469 -184004,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccccc1[N+](=O)[O-],0,0.13801861,18489 -184024,COc1cc(/C=N/Nc2ccc(Cl)nn2)cc(OC)c1O,0,0.5965995,2158 -184025,CNS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.10151397,21173 -184032,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)c(OC)c1,0,0.12784392,19245 -184036,CN(Cc1ccccc1)C(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O,0,0.1429083,18127 -184045,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2(C)C,0,0.62732345,1814 -184061,COc1ccc(CCNc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1OC,0,0.65603817,1498 -184063,CCOC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.1328059,18890 -184066,Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccc2ccccc2c1,0,0.72853875,852 -184073,CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.3431714,7188 -184074,N#Cc1ccc(C(=O)Nn2cnnc2)cc1,0,0.05831721,23190 -184076,CCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.101711825,21155 -184082,COc1cc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc(OC)c1OC,0,0.7267875,860 -184091,COc1ccccc1Nc1ncnc2sccc12,0,0.48272896,3759 -184095,COc1ccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC,0,0.7657376,615 -184096,COc1ccccc1CNC(=O)c1cc2ccccc2o1,0,0.2913116,9069 -184100,CC(NC(=O)CSc1n[nH]c(N)n1)c1ccccc1,0,0.13751581,18533 -184123,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C,0,0.14755285,17783 -184128,CC(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1,0,0.18172443,15208 -184146,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2F)cc(OC)c1OC,0,0.14977066,17600 -184169,CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.26269302,10371 -184174,O=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1,0,0.22164893,12528 -184180,O=C(NC1=NCCS1)c1ccc(C(F)(F)F)cc1,0,0.21095933,13182 -184192,Cc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.1352215,18715 -184203,Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccc(F)cc1,0,0.88484246,102 -184208,COc1cc(CC(=O)OCC(=O)N2CCCCC2C)cc(OC)c1OC,0,0.1419326,18195 -184218,COc1cc(CC(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.50148606,3401 -184221,COCCn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1,0,0.32146528,7933 -184227,Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N,0,0.60409915,2056 -184245,O=C(COC(=O)c1cccc(Cl)c1Cl)NC1CCCC1,0,0.1038028,20991 -184248,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccccc2F)c1,0,0.35365835,6853 -184292,O=C(CSc1ncn[nH]1)NCc1ccc(Cl)cc1,0,0.1642376,16478 -184293,COc1ccccc1CCNC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.12485105,19460 -184306,CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1,0,0.18476233,15026 -184319,CN(C)C(=O)C(OC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.26517284,10253 -184325,COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.12422138,19507 -184332,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O,0,0.12435733,19498 -184345,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.13526727,18711 -184353,Cc1ccc(C)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,1,0.65656245,1494 -184363,CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.099403195,21312 -184364,COc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1,0,0.17376702,15756 -184381,Cc1ccccc1NCCC(=O)Nc1ccc(F)cc1,0,0.22968593,12059 -184409,COCCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.16749276,16226 -184420,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.0732822,22726 -184427,COCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21,0,0.30171108,8695 -184431,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCCCC1,0,0.10099513,21214 -184432,CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.09188941,21796 -184440,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(C)CC1,0,0.27907497,9612 -184454,CCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,0,0.38514614,5933 -184472,C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1,0,0.21286915,13083 -184476,O=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1,0,0.3307799,7593 -184496,COc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2169356,12831 -184499,O=C(COC(=O)c1cc(Cl)ccc1Cl)NC1CCCC1,0,0.11248294,20397 -184500,Cc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1,0,0.31543604,8138 -184505,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.46668553,4046 -184515,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.0874841,22063 -184523,CC(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)CC1,0,0.28477693,9352 -184536,CCCC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.21041043,13215 -184539,Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1,0,0.16946317,16084 -184571,COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.46380135,4100 -184574,CC(=O)Nc1ccc(NCC(=O)c2ccccc2)cc1,0,0.29148525,9065 -184582,CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2,0,0.3075543,8460 -184590,CC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,0,0.13407592,18802 -184604,Cc1cc(SCc2cccc([N+](=O)[O-])c2)nc(=O)[nH]1,0,0.25476813,10757 -184638,CCOC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.1922323,14505 -184651,Cc1ccc(OCC(O)CNC(C)c2ccccc2)cc1C,0,0.36763486,6429 -184657,Cc1cc(OC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.38104817,6050 -184660,OC(CNCC1CCCCC1)COc1ccccc1,0,0.30391538,8608 -184665,CCC(CC)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.17830777,15444 -184674,COc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cn1,0,0.61883074,1896 -184685,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CC2CCCC2)c1,0,0.12378237,19541 -184686,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O,0,0.14397876,18047 -184691,CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1,0,0.31973693,7993 -184697,CCC(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1,0,0.25344375,10823 -184705,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1,0,0.16042116,16754 -184711,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC)cc2)s1,0,0.40104237,5521 -184727,CCc1cc(=O)[nH]c(SCc2cccnc2)n1,0,0.22545806,12314 -184742,CCOc1cccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12,1,0.8416965,235 -184744,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3F)CC2)c1O,0,0.6173403,1911 -184788,NC(=O)c1ccccc1NC(=O)CC1(CC(=O)O)CCCC1,0,0.10325439,21030 -184818,Cc1ccc(-c2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1,0,0.5527689,2684 -184826,CCOc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.6537518,1513 -184848,CC(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.14349653,18081 -184849,CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.20015244,13933 -184850,CC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.17275515,15827 -184863,O=C(COC(=O)c1ccccc1)NC1CCCC1,0,0.10355956,21008 -184867,O=C(OCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.3965029,5627 -184870,COCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.08214301,22322 -184876,OC(COc1ccc(Cl)cc1)CN1CCC(Cc2ccccc2)CC1,0,0.43964624,4619 -184877,CCOC(=O)c1sc(=NC(=O)c2ccc(F)cc2)n(C)c1C,0,0.34356725,7173 -184887,COc1cccc(/C=C2\CCCCC2=O)c1,0,0.4979527,3478 -184895,COc1cccc2cc(-c3cc(=O)oc4cc(C)c(O)cc34)oc12,0,0.7051979,1030 -184903,Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN(C)CC2)cc1,0,0.12393724,19527 -184910,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCc1ccccc1,0,0.38469288,5946 -184914,COc1ccc(CCNCC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.27557844,9778 -184931,CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.19266213,14476 -184946,CCC(C(=O)OCC(=O)N1C(C)CCCC1C)c1ccccc1,0,0.16150679,16682 -184953,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCCc2ccccc21,0,0.27706924,9708 -184965,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCCCO,0,0.47766384,3852 -184981,COC(=O)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.20603925,13496 -185011,O=C(c1ccccc1)N1CCN(CCc2ccccn2)CC1,0,0.17060773,15979 -185014,[N-]=[N+]=NC1CC(CO)OC1n1ccc(=O)[nH]c1=O,0,0.17722774,15510 -185033,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.1459403,17907 -185037,COc1cc(CC(=O)NCC(C)(C)N2CCOCC2)cc(OC)c1OC,0,0.19914532,13998 -185051,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1,0,0.15811625,16941 -185055,O=C(O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.169941,16034 -185065,O=C(COC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)F,0,0.12352499,19564 -185068,O=C1CCC(=O)N1Cc1c(Cl)cccc1Cl,0,0.17725733,15506 -185072,O=C(CSc1ccc(F)cc1)NNC(=O)c1ccccc1Br,0,0.21726413,12808 -185073,Cc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C,0,0.49208844,3604 -185083,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,0,0.31408292,8195 -185086,CCN(CC)S(=O)(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)nc1,0,0.48007566,3815 -185101,COc1cc(CCC(=O)OCc2ccccc2C#N)cc(OC)c1OC,0,0.30496112,8560 -185110,CSc1ccccc1C(=O)NC1CCSc2ccccc21,0,0.2970154,8856 -185115,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.06490431,23021 -185124,CCCn1c(N)c(N(CCOC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O,0,0.09520914,21577 -185135,CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.17242883,15851 -185141,Cc1cc(=O)c(C(=O)OC(C)C(=O)NC(N)=O)nn1-c1ccc(Cl)cc1,0,0.19852085,14042 -185165,Cc1ccc(NC(=Nc2ccc(Br)cc2)N2CCOCC2)cc1C,0,0.38563824,5923 -185169,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.15888192,16880 -185170,CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1,0,0.07272811,22760 -185172,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.14916699,17659 -185173,Cn1ccnc1C(=O)c1ccccc1Cl,0,0.21008857,13242 -185179,CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.11119944,20484 -185181,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1,0,0.1392624,18398 -185189,O=C(NCc1cccnc1)C(=O)c1c[nH]c2ccccc12,0,0.20166902,13803 -185200,N#Cc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.24944657,11015 -185222,CC(C)CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.14767076,17775 -185233,COc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc2C1,0,0.15077199,17523 -185242,CC(C)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11730535,20023 -185264,Cc1ccc(S(=O)(=O)N(CC(=O)N(C(C)C)C(C)C)C(=O)N2CCN(C)CC2)cc1,0,0.08902875,21973 -185281,COC(=O)c1ccc(CN2CCSC2=N)cc1,0,0.21222407,13125 -185290,CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1,0,0.24485898,11238 -185295,O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.2993523,8781 -185296,Cc1c(C(=O)O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.5960936,2171 -185308,CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1,0,0.10316255,21039 -185310,Cc1cc(OC(=O)c2ccccc2Br)c([N+](=O)[O-])c(=O)[nH]1,0,0.3242319,7832 -185312,COc1ccc(CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.106728055,20786 -185326,Cc1cc(OC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.35018927,6966 -185348,CN(Cc1ccccc1C#N)S(=O)(=O)c1cccs1,0,0.2037043,13668 -185364,CCS(=O)(=O)N1CCN=C1SC(C)c1ccccc1,0,0.20041874,13902 -185368,O=C(OCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl,0,0.08737305,22072 -185371,CC(Cc1ccco1)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.26278317,10366 -185376,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.28141385,9495 -185384,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.19380422,14406 -185385,COC(CN(C)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.15406972,17264 -185389,CCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.10235267,21105 -185390,CCc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.4991057,3456 -185399,CN(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.14362697,18069 -185402,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.16170107,16671 -185410,CCOc1ccccc1NC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21,0,0.27574548,9772 -185424,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.09570058,21544 -185427,Cc1ccc(N2C(=O)CC(=O)NC2=O)c(C)c1,0,0.23778759,11593 -185452,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1,0,0.18604009,14941 -185463,O=C(COc1ccc(F)cc1)N1CCCc2ccccc21,0,0.30053425,8735 -185476,COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N(C)C,0,0.30941576,8387 -185495,CC1CCC(NC(=O)c2ccc3snnc3c2)CC1,0,0.08422548,22240 -185498,CCc1cc2c(SCc3ccc(C(=O)OC)o3)ncnc2s1,0,0.53187466,2972 -185500,CCCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.17829394,15445 -185502,CCOc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.52966744,2996 -185504,CCCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.45644796,4268 -185506,CN(C)C(=S)NC(=NCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.37483147,6217 -185512,NC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.18654676,14908 -185518,Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,0,0.30567914,8536 -185532,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2370701,11630 -185541,COc1ccc(C(=O)NC(CCSC)C(=O)N2CCCCCC2)cc1,0,0.08059915,22395 -185549,COc1ccnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,0,0.3874355,5883 -185573,O=C(O)c1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.08516017,22187 -185580,COc1ccnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.2527593,10852 -185592,COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cccc2s1,0,0.6811788,1235 -185603,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.29630664,8878 -185604,CCC(OCC(O)CN1CCCCC1)c1ccccc1,0,0.25997636,10501 -185607,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2ccccc2)c2ccccc21,0,0.22733958,12182 -185611,CCC(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2,0,0.5400661,2839 -185625,O=C(NCc1ccc(F)cc1)c1cc2ccccc2o1,0,0.34267816,7208 -185647,CC(C#N)Sc1nnc(-c2ccccc2F)n1C1CC1,0,0.27367464,9858 -185668,CCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.21464042,12974 -185672,COc1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.29984903,8760 -185675,CC(=O)Nc1ccc(OCCOc2ccccc2C(C)=O)cc1,0,0.24143465,11413 -185679,O=C(CNC(=O)c1ccccc1F)NC1CCN(Cc2ccccc2)CC1,0,0.12412465,19514 -185685,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccccc1,0,0.15775679,16967 -185686,CCCCOC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.09262927,21740 -185716,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCC2CCCCC2)cc1[N+](=O)[O-],0,0.09751292,21430 -185729,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.5268499,3039 -185737,CN(CCC#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.09948939,21305 -185744,CC(C)CC(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.23703448,11634 -185745,CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(F)cc2s1,0,0.73202115,827 -185759,COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1,0,0.649257,1574 -185777,Cc1cc(O)c(C(=O)Nc2cccc(Cl)c2)c(=O)n1C,0,0.4231486,4986 -185779,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1C,0,0.36036253,6639 -185792,CCN(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21,0,0.12318681,19587 -185795,Cc1cc(C)cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1,0,0.4146246,5201 -185796,Fc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl,0,0.51596725,3192 -185811,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC,0,0.11604903,20144 -185850,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1,0,0.58957046,2244 -185859,NC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.37226462,6290 -185861,COc1ccc(-c2cc3ccc(OCC(N)=O)cc3oc2=O)cc1OC,0,0.3411006,7248 -185864,CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1,0,0.27234885,9916 -185885,CCC(CC)C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.11901825,19904 -185896,COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1OC,0,0.38411376,5963 -185898,O=C(CNc1ccccc1F)Nc1cccc2ccccc12,0,0.37303725,6263 -185904,COc1ccnc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2C,0,0.2949993,8934 -185910,O=C(CCC(=O)N1CCSc2ccccc21)NCCc1ccccc1,0,0.09730969,21444 -185925,Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc2c1C,0,0.7687118,591 -185937,COc1ccc(N2CCN(C(=O)CCc3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.42963246,4843 -185968,CCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1,0,0.33928266,7306 -185991,CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.060244624,23155 -185998,Clc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl,0,0.6352829,1739 -186003,Cc1ccc(NC(=S)c2ccncc2)cc1,0,0.26892984,10079 -186007,O=C(O)CCCCCNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.072843924,22749 -186010,CC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.14982352,17596 -186031,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1,0,0.08933658,21962 -186051,O=C(Cc1ccccc1C(=O)O)Nc1cccc2ccccc12,0,0.1649601,16414 -186055,O=C(NCc1cccc(F)c1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.49487182,3552 -186090,CN=C1S/C(=C\c2ccc(SC)cc2)C(=O)N1C,0,0.753084,691 -186091,CCCn1ncc2c(Nc3ccc(C)c(C)c3)ncnc21,0,0.42913726,4853 -186098,CN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,0,0.14008169,18334 -186126,C=CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.18007612,15319 -186160,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccnc1SC,0,0.06890998,22885 -186166,Fc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.44629994,4482 -186179,Cc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2CC(=O)O)cc1,0,0.465458,4069 -186207,CCc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.23157328,11959 -186215,CCCC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.06267401,23092 -186217,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccccc1,0,0.12135097,19720 -186218,Cc1ccc(NC(=O)CS(=O)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.15835798,16921 -186229,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1ccccc1F,0,0.1738132,15753 -186252,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.12099072,19749 -186256,CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1,0,0.31415653,8193 -186274,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1cccs1,0,0.10835955,20695 -186291,CCc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.117773406,19990 -186302,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2csnn2)o1,0,0.22334002,12427 -186314,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.20988747,13256 -186342,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1,0,0.21491547,12953 -186350,COc1ccc(CNC(=O)CN(Cc2ccccc2F)C(=O)c2csnn2)cc1,0,0.11552217,20180 -186355,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl,0,0.16467434,16443 -186364,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1c(F)cccc1Cl,0,0.22849078,12117 -186368,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)c1,0,0.16501887,16409 -186370,COc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.14437996,18017 -186379,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNC2CCCC2)cc1,0,0.13545354,18691 -186408,O=C(OC(C(=O)NCc1ccccc1)c1ccccc1)c1ccco1,0,0.21751404,12792 -186419,CCCc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.50144774,3402 -186430,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.07483905,22662 -186434,CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.10926799,20623 -186442,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.1652414,16392 -186444,O=C(c1ccccc1)N1CCN(C(=O)C2CC2)CC1,0,0.08918654,21966 -186453,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1,0,0.20900133,13300 -186457,Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.1218503,19678 -186458,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)cc1OC,0,0.18129267,15236 -186497,COCCNC(=O)C(c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.08014863,22413 -186513,CC(C)c1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.19125019,14564 -186530,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1,0,0.16860746,16144 -186544,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1F,0,0.15661508,17058 -186546,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1,0,0.11678933,20081 -186555,C/C(CC(=O)Nc1cccc(Br)c1)=N\NC(=O)c1ccc(O)cc1O,0,0.3681946,6414 -186556,O=C(O)/C=C/c1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1,0,0.25673938,10666 -186560,Cc1cc(C)c(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1,0,0.17143156,15923 -186584,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,0,0.25237286,10866 -186587,O=C(CSc1cn[nH]n1)Nc1ccccc1C(F)(F)F,0,0.09363512,21680 -186612,Cc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1,0,0.6756025,1287 -186626,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.082287356,22314 -186632,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccco2)c1,0,0.10442663,20955 -186634,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.08485164,22203 -186652,O=C(O)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.0928992,21728 -186655,COc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1OC,0,0.07509335,22646 -186666,Cc1cc(OCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)o2)ccc1Cl,0,0.39432165,5694 -186668,COc1ccc(Nc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1OC,0,0.44379196,4533 -186673,Cc1cccc(NC(=O)C2Cc3ccccc3O/C2=N\O)c1,0,0.4565868,4263 -186681,COc1ccc(CNCCc2ccc3c(c2)OCO3)cc1Br,0,0.58815765,2272 -186682,CC1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.1937552,14410 -186711,NC(=O)c1cc2cc(Br)ccc2o/c1=N/NC(=O)c1cccc(F)c1,0,0.5164726,3183 -186724,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1,0,0.17309076,15800 -186728,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1,0,0.4597291,4185 -186746,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.1682943,16167 -186753,COc1cccc(CNCCc2c[nH]c3ccccc23)c1,0,0.4081985,5344 -186790,Cc1ccccc1-c1noc(C(C)NC(=O)c2ccco2)n1,0,0.29962477,8767 -186802,CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.4907256,3635 -186820,O=C(NCCCNC(=O)c1ccccc1F)c1ccco1,0,0.12798688,19234 -186821,Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1C,0,0.12809522,19221 -186843,Cc1ccc(S(=O)(=O)NCC(C)n2nc(C)cc2C)cc1,0,0.13333006,18854 -186845,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(O)cc1F,0,0.5221103,3105 -186850,O=C(Nc1cccnc1Cl)c1cccs1,0,0.2732896,9876 -186851,Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C,0,0.11806539,19970 -186859,O=C(Nc1cccc2ccccc12)c1cccc(F)c1,0,0.41471395,5197 -186861,CSc1nsc(SCC(=O)Nc2ccc(F)cc2)n1,0,0.18937752,14699 -186866,C=CCc1ccc(OC)c(OC)c1,0,0.15700074,17028 -186868,NNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.20866789,13316 -186877,Cc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1Cl,0,0.6651909,1395 -186912,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.109513246,20604 -186914,O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3o2)cc1,0,0.6831471,1218 -186926,CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccoc1C,0,0.13629428,18625 -186927,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.20505853,13569 -186944,O=C(O)C1CC1C(=O)Nc1nc2c(Cl)cccc2s1,0,0.3317409,7566 -186971,O=S(=O)(NCC1CCCO1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.25781035,10597 -186974,O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2cccs2)CC1,0,0.1515107,17469 -186976,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.11119539,20485 -186991,COc1ccc(N/C=C(\C=C\C#N)S(=O)(=O)c2ccccc2)cc1,1,0.7382476,782 -187012,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1F,0,0.21704488,12823 -187014,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(O)cc1,0,0.6530098,1525 -187016,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.37082812,6328 -187021,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.30629113,8511 -187023,CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1,0,0.21353674,13037 -187036,O=C(CCS(=O)(=O)Cc1ccccc1F)NCCc1ccc(Cl)cc1,0,0.13112877,19021 -187056,O=C(N/N=C/c1cccnc1)c1cc(Br)ccc1O,0,0.43121305,4804 -187068,NC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.19569628,14251 -187076,COc1ccccc1NC(=O)CSc1nc(SC)ns1,0,0.17987415,15340 -187105,COc1ccc(C(=O)Nc2ccc(-c3n[nH]c(=S)o3)cc2)cc1OC,0,0.37195918,6296 -187122,CCOC(CCNC(=O)c1cc(-c2cccs2)nc2ccccc12)OCC,0,0.42339104,4975 -187141,N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccc(F)cc1,0,0.829913,272 -187187,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCC(OC)OC)c2c1,0,0.17648697,15559 -187190,Cc1cc(NC(=O)CC2Oc3ccccc3NC2=O)ccc1Br,0,0.4619716,4135 -187201,Cc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c(C)c1,0,0.27591157,9760 -187241,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.19890578,14022 -187281,COc1ccc(N2CCN(c3ccc(C(=O)O)cc3[N+](=O)[O-])CC2)cc1,0,0.16552448,16372 -187282,O=C(Nc1cccc(C(F)(F)F)c1)c1cncs1,0,0.223222,12433 -187288,COc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1,0,0.23342513,11841 -187290,COc1ccc2c(c1)C(=NNc1ccc(C(=O)O)cc1)c1cc(OC)ccc1-2,0,0.74324274,754 -187302,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.7444981,746 -187304,CCc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.49363512,3571 -187310,Cc1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N,0,0.7174653,947 -187316,CCN(CC)CCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.121120356,19738 -187317,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.26716077,10152 -187332,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(CCCO)nc2N1,0,0.23524278,11742 -187338,COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)cc1,0,0.79568666,451 -187352,O=C(NCCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12,0,0.39567322,5651 -187373,COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1,0,0.36510152,6504 -187378,Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1,0,0.67904395,1253 -187380,CN(/N=C/c1cccc(Br)c1)C1=NS(=O)(=O)c2ccccc21,0,0.7233816,899 -187382,O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCO2,0,0.25937104,10526 -187383,Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.29372764,8976 -187385,COc1ccc(C(=O)Nc2ccc(-c3n[nH]c(=S)o3)cc2)cc1,0,0.43281347,4762 -187386,COCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.20739117,13407 -187388,COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.31574103,8127 -187416,CCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21,1,0.75084937,701 -187425,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)ccc1O,0,0.37553993,6193 -187428,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.4199625,5070 -187436,Nc1nc(Cl)cc(Oc2ccc([N+](=O)[O-])cc2)n1,0,0.48106083,3794 -187448,COc1cccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.3190097,8015 -187450,CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.4488007,4431 -187463,COC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.2649038,10266 -187489,CCCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.25473186,10760 -187492,C=CCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.25179535,10890 -187495,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1F,0,0.13143758,18996 -187501,CC(Nc1ccnc2cc(Cl)ccc12)c1ccc(S(N)(=O)=O)cc1,0,0.58656126,2296 -187524,COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)o2)cc1,0,0.42228606,5003 -187534,CCC1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.14255217,18147 -187547,O=c1c2ccccc2n2c(=S)[nH]nc2n1-c1ccccc1,0,0.42286897,4992 -187568,COCCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.15258451,17381 -187589,O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1,0,0.23667844,11654 -187591,O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1,0,0.6272559,1816 -187596,CCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.6346426,1745 -187614,NC(=O)CSc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.11250899,20393 -187617,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1,0,0.2515823,10906 -187631,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Cl)cc1,0,0.28961766,9138 -187642,COc1ccc(N(CC(=O)N/N=C/c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.5034865,3375 -187643,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OC)cc1,0,0.46951708,3995 -187655,CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.59658694,2161 -187658,Cc1cnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.3365259,7397 -187678,NS(=O)(=O)c1ccc(CNc2ccc3ccccc3n2)cc1,0,0.49284005,3589 -187699,Cc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1,0,0.44289693,4553 -187707,NS(=O)(=O)c1ccc(CCNC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.17977673,15350 -187719,COCC(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.117533654,20011 -187721,Cc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14335477,18094 -187730,Cc1cccc(S(=O)(=O)Nc2ccncc2)c1,0,0.18298748,15129 -187737,O=C(Nc1ccc(F)cc1F)c1ccc2ncsc2c1,0,0.42036137,5059 -187762,Nc1nc2c(-c3ccc(Br)cc3)nnn2c2ccccc12,1,0.88135815,112 -187779,COc1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)c(OC)c1,0,0.5228995,3094 -187795,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.09325922,21702 -187802,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.22903028,12093 -187826,Cc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1,0,0.24897686,11036 -187830,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cc(Cl)ccc1Cl,0,0.5355964,2911 -187834,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C#N)C1,0,0.46648377,4052 -187836,Oc1ccc2nnc3c(Br)cnn3c2c1,0,0.32480967,7810 -187839,CC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2,0,0.49253246,3597 -187847,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccccc1OC,0,0.079940744,22418 -187849,COc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1OC,0,0.13512878,18723 -187850,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1,0,0.36930084,6378 -187862,NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3s2)cc1,0,0.3039274,8607 -187876,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1,0,0.13483351,18749 -187878,NC(=O)c1cc(-c2csc(-c3cccnc3)n2)ccc1O,0,0.55308396,2677 -187881,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1,0,0.1338691,18818 -187899,O=C(NCCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,0,0.4231434,4987 -187907,Cc1cc(C)cc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1,0,0.13206989,18946 -187916,CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.47724652,3860 -187926,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.30508593,8553 -187929,NC(=NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1,0,0.33732277,7365 -187938,NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl,0,0.3043455,8588 -187952,O=C(Nc1nc2ccccc2[nH]1)Nc1ccccc1F,0,0.5235034,3086 -187953,COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.112831175,20375 -187955,COc1ccc(CCNCc2cc(C)n(-c3ccc(OC)cc3)c2C)cc1,0,0.6524258,1535 -187957,CC(C)CN(C(=O)c1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13315737,18867 -187965,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(O)c1)CC3,0,0.53527236,2917 -188003,COC(=O)c1ccc(OCC(O)CNCC(c2ccc(OC)cc2)N(C)C)c(OC)c1,0,0.30822203,8434 -188024,NS(=O)(=O)c1ccc(CCNC(=O)c2ccncc2)cc1,0,0.09697598,21467 -188037,COc1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.46278033,4120 -188049,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1cccc2ncccc12,0,0.6352753,1740 -188053,COc1cccc(/C=C/C(=O)N2CC(C)OC(C)C2)c1OC,0,0.39452836,5688 -188087,COC(=O)c1ccccc1NC(=O)CNCCc1ccc(OC)c(OC)c1,0,0.20070487,13885 -188092,COc1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1OC,0,0.05863532,23180 -188099,COc1ccccc1C(CNC(=O)c1cc(C)nc2ccccc12)N(C)C,0,0.4592773,4201 -188105,COc1cc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.1611247,16710 -188108,CCCCn1c(N)c(N(CC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O,0,0.07514571,22642 -188109,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.42629242,4916 -188112,CCC(=O)Nc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1,0,0.27153462,9956 -188124,COc1ccc(CCNC(=O)CNCCc2ccc(F)cc2)cc1,0,0.20830508,13336 -188136,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(F)cc2)cc1,0,0.10521132,20898 -188158,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1OC,0,0.37477225,6218 -188161,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12,0,0.46319377,4114 -188164,CN(C)C(CNC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.18587172,14955 -188187,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.6128054,1959 -188214,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(Br)c1,0,0.13882294,18429 -188229,COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12,0,0.42196035,5009 -188233,CC(=O)Oc1ccc(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1,0,0.25791126,10594 -188242,Nc1cccc2c(=O)c3ccccc3[nH]c12,0,0.65299255,1526 -188254,CC(=O)c1cccc(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccc(F)cc2)c1,0,0.09767053,21419 -188257,CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-],0,0.57045734,2473 -188269,COc1ccc(C(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1OC,0,0.13143827,18995 -188273,COc1ccc(CCNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.06814879,22902 -188301,COc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc(OC)c1,0,0.29612443,8892 -188315,CC(=O)NC(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.04588554,23377 -188328,CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C,0,0.49834397,3472 -188348,CCOc1ccccc1NC(=O)c1ccc2nc[nH]c2c1,0,0.36014462,6651 -188362,COc1ccccc1CNCC(=O)Nc1ccc(C#N)cc1,0,0.15642232,17071 -188363,CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05453414,23257 -188379,CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.29201573,9038 -188390,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.3287638,7661 -188392,Cn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccccc1,0,0.24092567,11439 -188393,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)[nH]n2)ccc1Cl,0,0.23459215,11778 -188398,N#Cc1c(SCC(=O)Nc2nccs2)sc2c(O)cc(=O)[nH]c12,0,0.45882383,4215 -188402,CCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.53975815,2848 -188423,Cc1ccc(S(=O)(=O)NCCc2nnc(SCc3cccnc3)n2C)cc1,0,0.18892409,14733 -188436,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)n1,0,0.10819763,20704 -188457,COc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.10592112,20851 -188460,Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.16933568,16094 -188461,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1C(F)(F)F,0,0.1426803,18140 -188476,Cc1c(C(N)=O)sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c12,0,0.20374097,13663 -188480,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.58214587,2342 -188482,CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1651967,16394 -188502,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.079416476,22440 -188506,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc3ccccc23)n1,0,0.32711604,7718 -188516,CC(=O)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.12128176,19725 -188517,CCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.095176525,21582 -188527,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl,0,0.16410522,16493 -188530,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1,0,0.54670805,2766 -188560,CCOCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.1956102,14257 -188562,CC(C)C(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.10230895,21110 -188616,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.0889303,21981 -188626,CNCC(O)c1ccc(O)cc1,0,0.23997004,11482 -188634,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,0,0.27702844,9711 -188636,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.26390094,10319 -188665,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.15766272,16974 -188686,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.23434898,11792 -188688,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.1253202,19431 -188742,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.50126207,3407 -188773,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.15751156,16990 -188788,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.10479596,20925 -188794,C[C@@H](CN=[N+]=[N-])CN1CC[C@H](O)CCC1=O,0,0.12505841,19443 -188817,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.6076843,2017 -188871,CC1CCC(=O)N(CCOc2ccccc2)CC1,0,0.17148054,15921 -188872,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(F)c1,0,0.16442707,16463 -188876,CC(C)(C)[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.25751492,10618 -188877,Cc1ccc(CN2[C@@H](c3ccccc3)COCCS2(=O)=O)cc1,0,0.20903766,13298 -188900,CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.66242,1430 -188901,Cc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1,0,0.23139271,11976 -188903,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1Br,0,0.27765787,9684 -188908,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(C)o3)cc2)cc1,0,0.6994969,1073 -188913,Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccccc3F)c2)cc1,0,0.5343048,2931 -188914,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccco1,0,0.33191514,7561 -188951,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)c1,0,0.16198045,16643 -188952,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccccc2)o1,0,0.23496069,11763 -188961,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc(F)cc1,0,0.2966061,8867 -188977,CCCCN(C)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.068586886,22893 -188987,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.31183848,8291 -188990,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccccc2C)cc1,0,0.20326768,13691 -189013,CCCCN(CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1,0,0.5102097,3275 -189024,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.15230896,17402 -189032,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21,0,0.3695847,6371 -189045,O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCCC1,0,0.3340603,7486 -189047,COc1cc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2C)cc(OC)c1OC,0,0.1792669,15385 -189059,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.18434927,15040 -189080,O=c1nc2ccccn2c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.32761657,7702 -189119,COc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(OC)c1,0,0.27790368,9671 -189126,COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.06525315,23008 -189139,O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCCCCC1,0,0.52261937,3098 -189140,CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1,1,0.60207593,2077 -189144,COc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1,0,0.4736061,3917 -189163,CC1CCCCN1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.124315925,19502 -189168,Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.31118947,8315 -189174,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21,0,0.22404924,12380 -189191,Cc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.21824314,12747 -189202,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c(Br)c1,0,0.26708296,10158 -189203,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1,0,0.21585234,12894 -189211,N#CCCN1CCC(NC(=O)OCc2ccccc2)CCC1=O,0,0.105083615,20906 -189219,CC1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.20128784,13834 -189223,O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1,0,0.25777337,10600 -189235,Cc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.17821537,15449 -189243,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.06772994,22921 -189249,CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.08865892,21994 -189284,CN(CC(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.08514431,22189 -189289,CCCCN(C(=O)CCn1c(=O)oc2ccccc21)c1ccccc1,0,0.24021986,11471 -189302,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2561612,10689 -189314,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC(C)c1ccccc1)c1ccc(C(C)C)cc1,0,0.5161036,3191 -189334,CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.13419226,18797 -189341,COC(CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)OC,0,0.10266182,21086 -189344,CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2c(C)noc2C)cc1,1,0.43375614,4736 -189348,CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.14086752,18275 -189350,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.076685086,22570 -189355,COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.24491434,11233 -189357,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.07511422,22645 -189360,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1,0,0.06075803,23143 -189375,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.3851174,5934 -189383,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1,0,0.16161726,16678 -189385,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCc2ccc(Cl)cc2)c(C)o1,0,0.3642576,6529 -189386,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1OC,0,0.16547921,16374 -189401,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)c1,0,0.13993907,18345 -189405,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1OC,0,0.10086465,21220 -189435,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.15503888,17183 -189462,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1,0,0.16723226,16238 -189476,COc1ccccc1/C=N/NC(=O)c1c(-c2ccccc2)noc1C,0,0.57560647,2417 -189479,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.34781352,7031 -189519,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.14034444,18315 -189550,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3=O)CC1,0,0.48228312,3772 -189568,COc1ccc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.12241308,19635 -189571,Cc1ccc(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1C,0,0.13154289,18988 -189572,COc1cccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.27597183,9754 -189583,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1,0,0.113840476,20301 -189585,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.1981718,14067 -189589,CCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.18168423,15212 -189596,CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCC3)c3ccccc23)C(=O)N(C)C1=O,0,0.36741978,6436 -189601,CN1C(=O)C(=Cc2cn(CC(=O)N3CCCC3)c3ccccc23)C(=O)N(C)C1=O,0,0.32058865,7963 -189602,CCCN(CCC)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.38069665,6056 -189620,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1C,0,0.7044318,1033 -189623,CCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1,0,0.39540398,5663 -189625,CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Br)ccc3O)nnn2-c2nonc2N)CC1,0,0.6954059,1097 -189629,O=C1c2ccccc2NC(c2ccccc2F)N1NS(=O)(=O)c1ccccc1,0,0.3507184,6944 -189635,COc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.29604998,8898 -189642,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.38468194,5947 -189657,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC(C)c2ccccc2)c(C)o1,0,0.24925306,11022 -189697,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccco2)c(C)o1,0,0.15025139,17560 -189707,CCOc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.5253514,3062 -189708,COc1ccc(CCNC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.16756384,16216 -189742,Cc1ccn2c(=O)c(C(=O)NCCCN3CCCCC3C)c(O)nc2c1,0,0.19410193,14381 -189772,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCCCC1,0,0.0843484,22235 -189774,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.09619966,21516 -189785,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)c(OC)cc21,0,0.38192612,6019 -189795,Cc1ccc(C(=O)N2CCC(C)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.06420517,23048 -189796,CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.29297101,9003 -189810,O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.13238117,18919 -189850,O=C(NCCCN1CCCCC1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.12682493,19311 -189854,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)n2n1,0,0.3806683,6057 -189855,Cc1cccc(CCN=C(N)NS(=O)(=O)c2ccccc2)c1,0,0.26580322,10220 -189856,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)N3CCCCC3)CC2)cc1,0,0.08681021,22102 -189863,CC1CC(C)CN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0,0.07115655,22817 -189901,CCCN1CCN(CCCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.44514897,4503 -189911,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c1,1,0.6783566,1261 -189919,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1,0,0.17804731,15462 -189925,CCc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.13244782,18913 -189928,COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c1,0,0.19815081,14069 -189964,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.19796327,14080 -189995,COc1cc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc(OC)c1,0,0.4517882,4378 -190010,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.029284945,23449 -190017,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.07125888,22811 -190025,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.095142454,21584 -190048,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1,0,0.22228752,12482 -190059,O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3,0,0.3844527,5953 -190065,CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)c1,0,0.24474826,11242 -190066,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.19894232,14021 -190069,COCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.09329558,21699 -190071,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1Cl,0,0.18928249,14705 -190082,O=C(Nc1ccc(Cl)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.29431996,8954 -190083,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2C)c1,0,0.30126873,8710 -190091,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(F)cc4)ccc3c2=O)c(OC)c1,0,0.5947923,2191 -190103,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1C,0,0.20080458,13875 -190108,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.16066809,16743 -190110,COc1ccc2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2c1,0,0.21644898,12861 -190113,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.0862521,22125 -190117,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccs1,0,0.2779189,9669 -190127,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.1272581,19278 -190130,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.14350404,18080 -190142,COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.39891446,5564 -190144,CCOc1ccccc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.19388306,14399 -190149,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCC3)c21,0,0.15910946,16866 -190156,CC1CC(C)CN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1,0,0.18225177,15173 -190166,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18966575,14686 -190167,CC1CCC(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.09239335,21763 -190178,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC,0,0.10191171,21139 -190180,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(C)ccc3OC)c3ccccc3c2=O)c(OC)c1,0,0.48749143,3691 -190183,O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1,0,0.29178476,9048 -190197,COc1ccc(C)cc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.094769806,21608 -190200,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.40615597,5398 -190206,CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.40615597,5399 -190249,CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.19441545,14357 -190287,COc1cccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1,0,0.64092606,1665 -190290,CCc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.63773876,1704 -190293,CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)on2)c1,0,0.46736765,4035 -190318,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.0628015,23089 -190320,CCC1CCCCN1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.06104332,23135 -190333,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1,0,0.13562724,18678 -190341,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.17776409,15482 -190342,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.4709189,3964 -190390,CCCN(CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.11093632,20503 -190415,O=C(NC1CCCC1)c1cc(-c2ccccc2O)on1,0,0.31344375,8227 -190431,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3C(C)CCCC3C)ccc2c1=O,0,0.12995867,19106 -190440,Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.1403741,18314 -190448,COCc1c(C(=O)N/N=C\c2cccnc2)nnn1-c1nonc1N,0,0.269859,10032 -190458,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2)c1,1,0.6926369,1127 -190461,COCc1c(C(=O)N/N=C(/C)c2cccs2)nnn1-c1nonc1N,0,0.26022333,10486 -190467,Cn1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)n1,0,0.3826567,5996 -190474,CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)C1CCCCC1,0,0.3255103,7783 -190482,CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.15818594,16937 -190490,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)s2)cc1,0,0.86353797,170 -190492,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1,0,0.10699823,20772 -190494,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc(C)cc1,0,0.119610146,19854 -190508,O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1CCCCC1)c1ccco1,0,0.22627737,12263 -190509,COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2853546,9327 -190512,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1729433,15816 -190515,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(C)c3)s2)cc1,0,0.7028951,1053 -190517,COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1,0,0.7285325,853 -190527,CCOc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C,0,0.1125555,20389 -190554,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1,0,0.16183421,16655 -190574,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=N)N21,0,0.47892156,3833 -190598,Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.40632817,5393 -190605,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16324791,16560 -190617,COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1,0,0.37360734,6249 -190619,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC)cc3OC)cc2CC1C,0,0.16026612,16770 -190632,COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1,0,0.16508566,16404 -190636,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)(C)C)CC3)c21,0,0.228257,12131 -190641,O=C1CCCN2N=C(SCC(=O)Nc3cccc(Cl)c3)SC2=N1,0,0.2511332,10930 -190643,CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.28138918,9496 -190649,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1F,0,0.17446841,15700 -190650,CC1CCCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.400288,5542 -190656,CCc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.23227464,11916 -190657,COCCNC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21,0,0.089685544,21944 -190660,Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)sc3nc12,0,0.49571416,3527 -190690,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccccc1,0,0.20004846,13941 -190697,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NNS(=O)(=O)c1ccccc1,0,0.39788017,5598 -190703,Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1,0,0.8086972,374 -190713,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c(C)c1,0,0.30525675,8547 -190716,O=C(NCc1ccccc1Cl)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.31248164,8263 -190737,CCCOc1ccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1,0,0.09753459,21426 -190739,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1F)c1ccccc1,0,0.34543493,7104 -190741,CN(C)Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N,0,0.4398881,4610 -190743,CC1CCCCC1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1,0,0.16328146,16555 -190748,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,0,0.8066385,388 -190753,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27501425,9800 -190756,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2OC)c1=O,0,0.14775579,17771 -190760,Cc1cc(F)ccc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.33422378,7481 -190764,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)c(C)c1,0,0.15339562,17313 -190769,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.2320946,11933 -190773,CCOc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OC,0,0.3088345,8406 -190774,Cc1cccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.28546438,9322 -190785,Cc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.06616443,22976 -190806,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.5989966,2125 -190810,COc1ccc(OC)c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.22562331,12302 -190817,CC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.0911174,21841 -190818,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccc(OC)cc2)c1=O,0,0.15488257,17194 -190819,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)o1,0,0.33105028,7585 -190822,CCc1ccc(N2CC(C(=O)NC3CCCCC3C)CC2=O)cc1,0,0.105504364,20872 -190827,Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.3927761,5740 -190840,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(=O)n2[nH]1,0,0.2409347,11437 -190842,CNc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)oc2ccccc12,0,0.6323075,1772 -190869,COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(C)c1C,0,0.68993616,1152 -190899,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)cc1,0,0.6510976,1550 -190900,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)nc21,0,0.046838976,23366 -190905,C/C(=N\NC(=O)c1ccn(C)n1)c1ccco1,0,0.17805079,15460 -190917,Cc1nn(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.2357511,11711 -190941,Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1,0,0.25215906,10875 -190942,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)o1,0,0.13896881,18418 -190943,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1F,0,0.09558298,21552 -190947,COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1Br,0,0.70064,1063 -190949,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2F)cc1NN1CCCCC1,0,0.38151184,6038 -190960,Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3cccc(Cl)c3)cc21,0,0.5373493,2884 -190961,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2)n(C)c(=O)n3C)CC1,0,0.14409153,18035 -190993,CN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S,0,0.21062313,13205 -190996,Cc1nc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2[nH]1,0,0.70367247,1042 -191002,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC1CCCCCC1,0,0.11095549,20502 -191005,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.2246892,12344 -191017,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1OC,0,0.101146504,21204 -191025,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1,0,0.109762534,20580 -191029,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1C,0,0.12545672,19419 -191034,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.15208003,17419 -191065,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)CN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.24625611,11163 -191066,Cc1oc2c(cc(NS(=O)(=O)c3ccc(F)cc3)c3ccccc32)c1C(=O)O,0,0.6144621,1943 -191072,O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1,1,0.76458627,624 -191073,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c(OC)c1,0,0.5877768,2281 -191078,CCCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.19026558,14641 -191079,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.13776009,18511 -191086,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.1418011,18207 -191102,Cc1cccc(N(C)S(=O)(=O)c2c(C)noc2C)c1,0,0.3124107,8266 -191123,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1,0,0.26510936,10261 -191139,CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4ccc(OC)c(OC)c4)c(-c4ccc(OC)c(OC)c4)nc3c2)C1,0,0.63856834,1694 -191165,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc(Cl)ccc2Cl)CC3)cc1,0,0.23649356,11664 -191166,COc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.18680166,14893 -191184,O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.10590421,20852 -191200,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1,0,0.40939862,5310 -191230,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1,0,0.16479461,16433 -191234,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.11024691,20546 -191239,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCc3ccccc3)c(C)o2)cc1,0,0.24251463,11343 -191248,CCN(c1ccccc1C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2901168,9121 -191250,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCCc4ccccc4)cc1c32,0,0.19228154,14504 -191251,CNC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.15803863,16946 -191258,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1,0,0.37836698,6118 -191260,CN(C)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.19317853,14442 -191269,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1,0,0.19044176,14622 -191275,COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.34371874,7166 -191276,COc1ccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1,0,0.44466534,4514 -191277,CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccccn3)c(=O)c2cc1OCC,0,0.2218941,12506 -191306,Cc1c(C(=O)C(=O)N2CCOCC2)c2ccccc2n1Cc1ccccc1,0,0.2789566,9619 -191316,O=C(NCCCn1ccnc1)c1nc(Cn2cc(Br)cn2)no1,0,0.145439,17944 -191321,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3N(C)C2=O)c1,0,0.5563517,2636 -191324,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(OC)c(OC)c2)S3)CC1,0,0.6361691,1725 -191332,CN(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1,0,0.30073583,8730 -191347,Cc1cc(NC(=O)COc2ccc(F)c(Cl)c2)no1,0,0.22062609,12590 -191350,CCOC(=O)Cc1csc(NC(=O)c2cc(C)on2)n1,0,0.15612605,17093 -191392,Cc1ccc(O)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.17279948,15824 -191399,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)cc1,0,0.24154927,11406 -191403,COc1ccccc1NC(=O)CNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.17795245,15470 -191406,COc1cccc(C(=O)NC(=O)Nc2nc(C)cc(C(F)(F)F)n2)c1,0,0.42153093,5027 -191413,O=C(NCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.12920246,19153 -191418,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.122887194,19604 -191419,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F,0,0.12188295,19675 -191424,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.08886675,21984 -191432,CCN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.17968634,15355 -191445,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.20719396,13417 -191465,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1,0,0.18069421,15286 -191473,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCC4=CCCCC4)nc(C)c3c2C)cc1,0,0.15663895,17055 -191502,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)s2)n[nH]1,0,0.3633405,6552 -191524,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.39332318,5719 -191527,O=C(CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21)NCCCN1CCOCC1,0,0.67777705,1265 -191531,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Br)cc1,0,0.3781809,6124 -191543,COc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC,0,0.17020942,16012 -191598,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN(C)C)ccc2N2CCCC2)cc1,0,0.19127342,14562 -191604,Cc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.14917369,17657 -191610,COc1ccccc1CCNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.095208004,21578 -191618,CCOc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.17961067,15360 -191622,Cc1nn(C(C)C(=O)NCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.11671873,20087 -191625,CCOCCCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.403763,5460 -191632,Cc1ccc(C2=NN(CCC(=O)NCCCN3CCOCC3)C(=O)CC2)cc1,0,0.11695524,20061 -191640,CC1CCCCN1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.081003085,22375 -191651,COCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.061219268,23130 -191679,Cc1nn(C(C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.096863486,21478 -191681,CCC(C(=O)Nc1ccccc1F)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.2041812,13638 -191690,O=C(CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21)NCCCN1CCOCC1,0,0.6843001,1208 -191692,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1,0,0.04910413,23338 -191703,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCC2)C1,0,0.10489672,20920 -191713,CCC1Oc2ccccc2N(CC(=O)NC2CCCCC2C)C1=O,0,0.11562554,20174 -191718,Cc1cc(C)n2nc(SCC(=O)NC3CCCCC3)nc2n1,0,0.06996554,22855 -191722,Cc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.19312537,14445 -191731,CC1CCC(NC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.115985505,20146 -191733,CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OCC,0,0.16095364,16720 -191770,COc1cccc(NC(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.2873655,9245 -191791,Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.07259109,22767 -191806,CCCCCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.18877171,14745 -191812,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCCC1,0,0.066971496,22947 -191823,CC(C)C1Nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2NC1=O,0,0.18097658,15262 -191837,COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.24418749,11275 -191851,O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCc1ccccc1,0,0.16490647,16420 -191863,COc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c(OC)c1,0,0.15341471,17311 -191886,O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.06464784,23028 -191900,CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.2567459,10665 -191907,CC(C)OCCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.12672082,19317 -191944,CCC(C)N(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.11858252,19932 -191951,CCOc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1OCC,0,0.2163231,12867 -191971,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.086389676,22120 -191975,Cc1ccccc1-n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,0,0.24024242,11470 -191987,COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(C)C)C2,0,0.5423354,2817 -191988,Cc1ccc(-n2nc3c(c2NC(=O)C2CCCC2)CS(=O)(=O)C3)cc1,0,0.22390275,12393 -191990,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)nc3C)CC2)cc1,0,0.11097388,20500 -192007,COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.32832718,7680 -192022,COc1ccccc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.23285502,11885 -192037,Cc1ccccc1CN1CCC(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.46792534,4018 -192041,COC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.46625903,4056 -192061,Cc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.23832133,11562 -192068,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.25334063,10831 -192071,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccc(Cl)cc1,0,0.20068552,13887 -192075,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)c1,0,0.24629998,11157 -192079,COc1ccc(Cl)cc1NC(=O)COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.15480736,17199 -192084,O=C(Nc1cccc(Cl)c1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.30630413,8510 -192089,CCOC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.4468229,4473 -192100,Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)nc1,0,0.5231709,3090 -192107,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc1,0,0.19894944,14017 -192110,CC(C)(C)n1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.20022838,13923 -192161,Cc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.08577131,22152 -192162,Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10251041,21092 -192176,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,0,0.09220574,21775 -192180,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC(C)C2)cc1,0,0.101504944,21175 -192193,Cc1ccc(C(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCCC1,0,0.11287619,20369 -192203,O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCOCC1,0,0.09879799,21356 -192207,O=C1CCCc2nc(N3CCN(C(=O)c4ccco4)CC3)ncc21,0,0.15578926,17134 -192228,CCc1ccc(C(=O)COC(=O)c2ccccc2OC)cc1,0,0.2912273,9072 -192234,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1F,0,0.10274717,21078 -192240,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1,0,0.08543529,22171 -192241,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc(F)cc1,0,0.13993634,18346 -192249,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1C,0,0.71805704,944 -192284,CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.103458725,21018 -192330,COc1ccc(NC(=S)NNC(=O)c2ccco2)c(OC)c1,0,0.26215178,10394 -192368,Cc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)c1cccc(Cl)c1,0,0.11943363,19872 -192384,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1,0,0.13002606,19101 -192388,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.144403,18013 -192389,CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.10632837,20814 -192406,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.12802583,19226 -192423,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(N2CCOCC2)cc1,0,0.21988791,12643 -192434,CN(C)N=O,0,0.18468718,15027 -192435,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,1,0.85836357,184 -192439,Clc1ccccn1,0,0.23619561,11686 -192451,C[C@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.50467247,3357 -192455,C[C@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.39499488,5676 -192475,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.25838172,10567 -192486,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.1998307,13953 -192492,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.1998307,13954 -192497,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.17118438,15941 -192518,CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.040750287,23411 -192527,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)c1OC,0,0.08237185,22308 -192538,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ccc(C(C)=O)s2)C1,0,0.24427834,11273 -192543,CSc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.1620028,16641 -192575,O=C(NCc1ccccn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.10441909,20957 -192596,Cc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl,0,0.44553113,4497 -192612,COc1cccc2cc(C(=O)NCCc3ccccc3)oc12,0,0.34081912,7257 -192654,COc1cc(Cl)ccc1OCc1cc(C(=O)NCCCN2CCCC2=O)no1,0,0.21936412,12661 -192664,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2)CC1,0,0.274398,9828 -192720,CCN(CCn1cccn1)C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.21209896,13130 -192745,Cc1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cnn1C,0,0.5378685,2875 -192749,COc1ccccc1CCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.093139134,21710 -192754,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)n1,0,0.12594227,19365 -192767,CCc1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)o1,0,0.2150189,12944 -192774,COc1cccc(-c2cccc(NC(=O)C3CCN(C4CCOCC4)CC3)c2)c1,0,0.33917725,7311 -192777,COc1ncccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.47107047,3959 -192795,CCOC(=O)C1CCN(C(=O)c2cc(COc3ccc(OC)c4ccccc34)on2)CC1,0,0.24369925,11298 -192800,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.18781972,14816 -192801,O=C(c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1)N1CCCC1,0,0.35024175,6962 -192859,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.09021841,21905 -192868,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.20548062,13541 -192878,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1,0,0.15923528,16853 -192890,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.12643816,19334 -192910,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.1823254,15167 -192920,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cc3sccc3n12,0,0.13816984,18476 -192926,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCCCCC3)nc(C)n12,0,0.16416937,16484 -192929,CCc1cc2c(cc3c(=O)n(CC(=O)NCCCN4CCCCCC4)nc(CC)n32)s1,0,0.13417019,18798 -192939,Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)sc2c1,0,0.18939336,14698 -192943,CCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O,0,0.14356484,18077 -192983,CC(=O)Nc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)c1,0,0.334231,7480 -192985,COCCN1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1,0,0.34963337,6983 -192990,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)n(C)n3)cc2)CC1,0,0.039206095,23422 -192999,Cc1ccc(C)c(OCc2cc(C(=O)N3CCC(N4CCCC(O)C4)CC3)no2)c1,0,0.42217234,5004 -193019,CC(=O)c1cc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)[nH]n1,0,0.38986936,5818 -193022,COc1ccc2nc(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)[nH]c2c1,0,0.24189152,11384 -193034,O=C(NCCc1nccs1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.0889917,21976 -193035,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC[C@H]1CO,0,0.4324923,4768 -193048,COc1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1,0,0.073370464,22720 -193052,O=C(CCC1CCN(C(=O)Cc2c(F)cccc2F)CC1)NC1CC1,0,0.06496897,23018 -193057,CN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.21876566,12714 -193065,COCc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)s1,0,0.21556589,12909 -193068,Cc1ccc(OCC(=O)N2CCCC(CO)(CCOc3ccccc3)C2)cc1,0,0.16735002,16231 -193072,O=C(CCN1CCCCO1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.057925373,23200 -193074,Cc1cccc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1,0,0.29896736,8790 -193080,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1,0,0.19728458,14128 -193081,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NC1CCCCCC1,0,0.0857355,22154 -193096,CCOC(=O)C1CCN(Cc2c(C(=O)N3CCOCC3)nc3c(C)cccn23)CC1,0,0.047565054,23356 -193113,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl,0,0.16068286,16742 -193152,Cc1ccnn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.18366179,15082 -193165,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccccn1,0,0.18022305,15311 -193202,CC(C)CC(C)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.20518516,13561 -193240,COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)n[nH]3)no2)c(Cl)c1,0,0.4102133,5290 -193244,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)C1CC1,0,0.097086675,21460 -193248,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccncc2)CC1,0,0.18662903,14903 -193281,CC(C)CCC(=O)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.07810319,22498 -193290,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2CC[C@H]1C2,0,0.41746265,5139 -193295,O=C(Cn1cccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.1587705,16891 -193310,CCC1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.39554575,5661 -193325,Cc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1C,0,0.08863953,21995 -193327,CN(Cc1nc2ccccc2[nH]1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.17448193,15699 -193331,Cc1cc(Cl)c2oc(C(=O)N3CCCCC3CCN3CCCC3=O)c(C)c2c1,0,0.35446304,6815 -193340,O=C(NCc1ccccc1F)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.15298694,17343 -193347,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.104809314,20924 -193357,COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1,0,0.114666715,20249 -193363,COc1ccc(NC2CCCN(C(=O)c3ccccc3N3CCOCC3)C2)cc1OC,0,0.16135481,16693 -193364,CCC(NC(=O)c1cc(COc2ccc(F)c(F)c2)on1)c1ccncc1,0,0.15243721,17392 -193366,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.08205872,22327 -193372,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cn1,0,0.23933928,11517 -193377,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCOCC1,0,0.11851852,19939 -193385,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CCOC2)no1,0,0.44938707,4422 -193405,Cc1cccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)c1,0,0.10428272,20962 -193417,NC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1,0,0.2786474,9635 -193422,Cc1nnsc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.15440601,17236 -193424,CCn1ccnc1CNC(=O)c1ccc2oc(C(C)C)nc2c1,0,0.26921225,10066 -193426,Cc1ccc(OCc2cc(C(=O)NC3CCc4ccccc43)no2)cn1,0,0.43285674,4761 -193452,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3cc(C)cc(C)c3)nc2s1,0,0.23617518,11687 -193458,CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc21,0,0.23219895,11924 -193464,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1,0,0.6014627,2084 -193483,CCc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.24298151,11323 -193490,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C,0,0.30240774,8666 -193492,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)c2)on1,0,0.46952537,3994 -193499,CCOC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.31389037,8203 -193503,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.121657714,19693 -193506,CCOc1ccccc1CNS(=O)(=O)c1cnc[nH]1,0,0.14829701,17733 -193507,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1ccccc1Cl,0,0.1851236,15006 -193508,Cc1ccc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)cc1,0,0.2469051,11131 -193528,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCCC1,0,0.19648144,14198 -193530,Cc1[nH]c(C)c(S(=O)(=O)N2c3ccccc3CC2C)c1C(=O)N1CCCCC1,0,0.3002063,8748 -193538,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1C(=O)N1CCCCC1,0,0.22769178,12166 -193571,Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.20252109,13752 -193574,COc1ccccc1NC(=O)CSc1ncc(CO)n1Cc1ccc(F)cc1,0,0.513277,3238 -193583,Cc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)N1CCOCC1)c(=O)n2C,0,0.1901775,14646 -193585,CCOc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,1,0.6025733,2072 -193587,Cn1cnc(S(=O)(=O)NCc2ccc(Br)cc2)c1,0,0.1937441,14412 -193592,CCOC(=O)C1CCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)CC1,0,0.055417687,23244 -193613,COc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1,0,0.17737982,15499 -193625,COC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c[nH]1,0,0.16177782,16662 -193671,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccc(Cl)cc2)c(C)n1C,0,0.24900585,11033 -193672,Cc1cccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)c1C,0,0.25529447,10732 -193683,COc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.5076054,3316 -193685,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.15107198,17503 -193688,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1,0,0.6496418,1570 -193701,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)cn1C,0,0.19448186,14351 -193712,Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2C)c1,1,0.44062164,4589 -193713,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)c2)on1,0,0.4310612,4809 -193723,COc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)cc1,0,0.1828871,15135 -193725,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl,0,0.60622185,2034 -193736,COc1ccc(CCNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1OC,0,0.1047545,20927 -193742,Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12,0,0.5742507,2437 -193748,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCCC1,0,0.120307684,19801 -193756,NS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1,0,0.59229356,2213 -193765,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(C)c4)C3)ccc21,0,0.23802537,11577 -193777,O=C(Nc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16384888,16511 -193778,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2032745,13689 -193786,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(F)cc1)C2,0,0.42994073,4836 -193790,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3)cc21,0,0.10057026,21244 -193803,Cn1cnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.2534106,10825 -193811,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.09294138,21726 -193860,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1,0,0.23748563,11609 -193866,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(OC(C)C)cc3)c2)on1,0,0.6122634,1966 -193873,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,0,0.11613344,20135 -193882,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.11359782,20313 -193884,CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.17634085,15570 -193886,CCN(C(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)c1ccccc1,0,0.13483141,18750 -193904,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,0,0.25087646,10938 -193916,CCN1CCN(S(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1,0,0.19262816,14481 -193924,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.6643376,1403 -193945,COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.14970256,17612 -193949,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2NC1=O,0,0.23304474,11868 -193960,CCOc1nc2cnccc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O,0,0.3449812,7116 -193979,CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1,0,0.56130975,2586 -193984,CCCN1CCN(S(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1,0,0.17321411,15791 -194019,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccccc1C,0,0.23800626,11578 -194024,Cc1cccc(C)c1NC(=O)CCc1nnc2ccc(N3CCCC3)nn12,0,0.09407447,21649 -194042,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccc(OC(C)C)cc1,0,0.22347015,12420 -194050,COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1OC,0,0.10002849,21268 -194068,COc1cccc(CNC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.10922151,20627 -194076,Cc1nn(CC(=O)Nc2ccc(Cl)cc2)c(=O)c2cc(-c3ccccc3)nn12,1,0.3443514,7142 -194129,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)ncn3n2)cc1,0,0.2120082,13137 -194130,Cc1nn(CC(=O)NCCCN2CCC(N3CCCCC3)CC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.16999707,16029 -194146,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC,0,0.102503106,21093 -194147,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Br)c1,0,0.10383392,20990 -194152,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.051089406,23313 -194157,CCCNc1c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(=O)oc2ccccc12,0,0.31879985,8022 -194169,CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C#N)c3)cn2)CC1,0,0.09117173,21837 -194182,CCCNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.66614074,1386 -194186,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C,0,0.14892061,17684 -194199,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2C,0,0.27424538,9836 -194216,Cc1cc(C)n(C(C)CC(=O)N2CCc3ccccc32)n1,0,0.14392327,18049 -194217,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1,0,0.1921153,14516 -194219,Cc1cc(F)ccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.32207683,7899 -194222,COc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1OC,0,0.13744327,18538 -194228,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1C,0,0.18488768,15018 -194253,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCCC2=O)cc1C,0,0.13507386,18729 -194274,COC(=O)CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.106160946,20833 -194305,CC(C)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.49762443,3484 -194312,O=C(NCCCn1cccn1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.09004922,21919 -194320,Cc1ccc2c(C)c(C(=O)N3CCCC(C(N)=O)C3)oc2c1C,0,0.22032219,12611 -194325,COc1ccc(OCc2cc(C(=O)NCC3(C)COC3)no2)c(Cl)c1,0,0.39756942,5603 -194330,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.23445834,11783 -194334,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ocnc2C)cc1C,0,0.43620333,4690 -194372,CN(CC1CCOCC1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,1,0.4156021,5174 -194373,COc1cccc(NC(=O)CCC2CCN(C(=O)C3CC=CCC3)CC2)c1,0,0.09475991,21612 -194383,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)nc(C)n1,0,0.27452505,9820 -194386,CCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)on1,0,0.12165272,19695 -194392,CCC(C)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.14203899,18188 -194402,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc(Cn4cnnn4)cc3)C2)cc1,0,0.36955068,6372 -194423,COc1ccc(C(=O)NCc2ncccc2C)cc1OC1CCN(C(C)=O)CC1,0,0.06736108,22935 -194429,CC(=O)c1cc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cs1,0,0.23927543,11522 -194433,COc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.06606237,22981 -194457,CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c1,0,0.27698985,9713 -194460,CSc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1,0,0.11291166,20364 -194462,CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.20621061,13482 -194464,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)c1,0,0.098251216,21392 -194473,CCCCc1nc2cc(C(=O)N3CCCCC3CCO)ccc2o1,0,0.2183749,12740 -194484,CCOC(=O)C1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1,0,0.11528935,20206 -194507,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCCC1CCCO,0,0.32414296,7834 -194508,CCCN(CC1CCCO1)C(=O)c1cc(COc2cccc(OC)c2)on1,0,0.3170703,8072 -194511,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1,0,0.19005145,14651 -194512,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccccn1,0,0.38311654,5984 -194519,CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.18652624,14913 -194524,COc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC,0,0.05588299,23238 -194532,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1,0,0.07483128,22664 -194538,COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1,0,0.43213055,4779 -194578,COc1ccccc1N1CCN(C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.22729139,12184 -194590,COc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.35003948,6973 -194592,CCC1CCCCN1CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.11122175,20482 -194597,CCOc1ccccc1CNC(=O)c1ccc2c(c1)N(CC)CCS2,0,0.19629335,14212 -194611,CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O,0,0.15416707,17255 -194613,COc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1OC,0,0.4758859,3880 -194620,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCCC1=O,0,0.27970937,9584 -194623,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCN1CCOCC1,0,0.33777946,7346 -194628,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c(C)c1C,0,0.10061985,21240 -194642,O=C(CN1C(=O)CSC1=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.06453307,23036 -194651,Cc1c(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cnn1C,0,0.26085445,10453 -194659,Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12,0,0.12548065,19413 -194666,CCOc1cc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc(OCC)c1OCC,0,0.3452767,7109 -194668,CC1CC(C)CN(CCCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)C1,0,0.22540279,12319 -194677,O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.586732,2293 -194689,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCCCC1=O,0,0.092988916,21725 -194699,CCn1cc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(C)n1,0,0.21028103,13227 -194720,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1,0,0.32832265,7681 -194723,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1,0,0.27517033,9793 -194727,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1cc([N+](=O)[O-])ccc1F,1,0.6148074,1938 -194728,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCCCCC2)cc1,0,0.31224617,8277 -194729,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1,0,0.15595496,17112 -194734,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCC2)s1,0,0.37774652,6137 -194738,Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)ccc1Br,0,0.18607496,14937 -194746,Cc1csc(CNC(=O)C2CCC(=O)N(CCCc3ccccc3)C2)n1,0,0.10594039,20848 -194757,COc1ccnc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)c1,0,0.06904917,22882 -194760,CC(C)CN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.06623213,22973 -194783,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC(O)CC2)cc1,0,0.26720715,10150 -194786,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)s1,0,0.2886629,9183 -194796,CC(C)CC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1,0,0.24185452,11387 -194804,CSc1ccccc1OCc1cc(C(=O)NCC(C)(C)N2CCOCC2)no1,0,0.22810686,12141 -194829,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.46751705,4032 -194830,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1,0,0.086520225,22118 -194842,Cc1nn(CC(=O)N2CCCC2)c(=O)c2cc3cc(F)ccc3n12,0,0.17289232,15818 -194854,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C(C)c3nccs3)no2)cc1,0,0.32913166,7641 -194855,NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12,0,0.105553895,20869 -194860,Cc1cccc2c1cnn2C(=O)CCC(=O)NCc1ccc(F)cc1,0,0.10248282,21096 -194871,COc1ccccc1CNC(=O)CCCn1nc(C)n2ccnc2c1=O,0,0.068142585,22903 -194880,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)cc1C,0,0.08535193,22178 -194894,CCOc1ccc(CNC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)cc1,0,0.1904236,14626 -194896,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)CC1,0,0.10660787,20798 -194902,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2cccnc2)cc1,0,0.18149811,15221 -194904,NC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.07996463,22417 -194906,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)C1CC1,0,0.0777078,22516 -194910,O=C(Nc1ccnn1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1,0,0.07835738,22484 -194912,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2F)CC1,0,0.12907313,19161 -194913,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1,0,0.17767149,15489 -194923,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.09520121,21580 -194927,CCN1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.35900024,6678 -194934,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCCC2)c2ccccc21,0,0.17742334,15496 -194935,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCOCC2)c2ccccc21,0,0.31045848,8348 -194942,CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1,0,0.18753424,14831 -194946,COc1cc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc(OC)c1OC,0,0.3402696,7277 -194949,O=C(O)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.118484154,19942 -194959,COc1cccc(CN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)c1,0,0.17626628,15576 -194962,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.056976542,23221 -195026,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1Cl,0,0.38320217,5981 -195036,COc1ccc(Cl)cc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1,0,0.22220649,12490 -195050,CC(C)n1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1,0,0.4708989,3967 -195056,Cc1cnc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)[nH]1,0,0.14310768,18112 -195059,O=C(c1cc[n+]([O-])cc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.19779345,14088 -195065,COCc1ccc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)o1,0,0.52399886,3077 -195067,CC(=O)c1ccc(OCc2cc(C(=O)N3CCN4CCCC4C3)no2)cc1,0,0.20956366,13272 -195094,CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.15712078,17019 -195095,COc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(C)c2)c1,0,0.1983215,14055 -195102,Cc1ccc(NC2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1C,0,0.107347086,20751 -195117,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c1,0,0.23863634,11547 -195140,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cs1,0,0.05120877,23308 -195142,CCOC(=O)CC1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.3070522,8480 -195143,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.108789064,20660 -195157,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)sc2n1,0,0.11725174,20028 -195164,O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCc1ccccn1,0,0.17387277,15750 -195167,CCc1ccccc1NC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.23048794,12026 -195171,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)sc2n1,0,0.22198117,12501 -195173,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCCCC3)ccc21,0,0.14101355,18263 -195176,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Br)c4)C3)sc2n1,0,0.2851389,9335 -195191,COC(=O)c1cccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)c1,0,0.04991504,23329 -195195,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1,0,0.4649841,4075 -195197,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1F,0,0.32022518,7973 -195198,O=C(Nc1ccc(Cl)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.41864994,5108 -195199,COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.25858957,10561 -195208,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.26427603,10302 -195211,Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)CCc1ccccc1,0,0.30354118,8624 -195212,CCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.10296839,21059 -195224,CCc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.21388048,13022 -195227,CCc1nn(C(C)C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3occc3n12,0,0.17943859,15378 -195297,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1,0,0.12618054,19353 -195306,CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1,0,0.18400729,15061 -195307,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.17002118,16027 -195310,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1,0,0.19504358,14314 -195322,COc1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.22122706,12560 -195323,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nc3sccn3c2=O)CC1,0,0.07693354,22559 -195330,CC1CCCC(C)N1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.085039966,22193 -195331,O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccc(Cl)cc2)CC1,0,0.28482136,9350 -195333,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCNCC1,0,0.12227622,19646 -195344,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.33153048,7574 -195347,COc1ccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.4816045,3784 -195351,CCCCN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1,0,0.33606407,7418 -195356,Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12,0,0.2061487,13488 -195366,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4OC)ncn3n2)cc1,0,0.23298329,11876 -195367,CCC(C(=O)N1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.1226467,19621 -195381,CSc1ncccc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.28825918,9203 -195403,CCCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.11786678,19982 -195424,O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.29270163,9015 -195475,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C,0,0.21714301,12818 -195486,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1OC,0,0.46702304,4042 -195495,COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3ccc(OC)c(OC)c3)CC2)c1,0,0.55209863,2690 -195503,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCCCC3C)n12,0,0.14748627,17793 -195512,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c(OC)c1,0,0.14825258,17735 -195513,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.16508397,16405 -195533,O=C(NCC1CCOCC1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.29275984,9013 -195535,CCCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)c(C)n1,0,0.15763696,16978 -195547,CCOC(=O)c1c(S(=O)(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.22529416,12323 -195548,CCOC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)c(C)n(C)c1C,0,0.18688674,14888 -195562,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCOCC1)CC(C)O2,0,0.0661449,22978 -195567,Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Cl)CC(C)O2,0,0.17395665,15743 -195572,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCCCCC1)CC(C)O2,0,0.09165721,21810 -195581,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ccc(C)cn3)cc21,0,0.157616,16981 -195584,CC1CCCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.07536683,22634 -195611,COc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.10856709,20681 -195612,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1,0,0.19583943,14242 -195613,CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.25515625,10738 -195619,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1,0,0.28706107,9258 -195622,COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1,0,0.31373313,8211 -195633,CCCCOc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.33449337,7471 -195634,O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnnn2)cc1,0,0.36469904,6517 -195662,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc(OC)c1OC,0,0.5034208,3376 -195664,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1Cl,0,0.14010336,18332 -195666,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.18980905,14674 -195677,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.12412039,19515 -195698,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(F)cc2)CC1,0,0.3233751,7859 -195709,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(C)c(C)c2)c1N,0,0.56876624,2492 -195724,CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,1,0.9114274,55 -195737,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(C)c1,0,0.1334968,18844 -195745,CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.13857004,18450 -195791,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CCCCC3C)cc21,0,0.14274415,18138 -195802,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.13506009,18731 -195807,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2N1,0,0.15687852,17038 -195814,CCc1nonc1NC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.2640128,10316 -195829,CCc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.14240994,18157 -195833,CCOc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1,0,0.3471696,7056 -195847,O=C(CCC(=O)N1CCSc2ccccc21)NC1CCCCC1,0,0.09761818,21421 -195851,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1,0,0.20584203,13512 -195855,CC1CN(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c2ccccc2S1,0,0.19735968,14123 -195871,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1,0,0.44736925,4464 -195891,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC1CCCCC1C)OCC(=O)N2,0,0.10214083,21118 -195900,CC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1,0,0.21882164,12709 -195920,Cc1ccc2c(=O)cc(C(=O)NC3CCS(=O)(=O)C3)oc2c1C,0,0.27425218,9835 -195931,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1,0,0.28916368,9161 -195933,CCc1nonc1NC(=O)c1oc2ccc(F)cc2c1C,0,0.34798095,7026 -195949,CC1CCCCN1C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06526813,23006 -195954,NC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.11530537,20201 -195956,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.09889766,21348 -195958,Cc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.15668792,17049 -195963,COc1ccccc1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.14412966,18032 -195969,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(Cl)c1,0,0.14335752,18093 -195993,COc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1,0,0.17547753,15633 -195998,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.38197047,6018 -196022,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccc(Cl)cc1,0,0.09114739,21838 -196024,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(Cl)cc3)CC1)OCCN2C,0,0.30962738,8380 -196029,Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.27763376,9685 -196051,CC(C)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.26663774,10177 -196054,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.3111593,8318 -196060,CC(C)c1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,0,0.25576675,10708 -196061,CC#CC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.09264579,21738 -196062,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(C2CCOCC2)CC1,0,0.35269156,6877 -196067,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1,0,0.3261494,7756 -196074,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)o1,0,0.18780136,14818 -196080,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCCCC1,0,0.05283892,23283 -196106,O=C(NCc1cccs1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.2879676,9215 -196118,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)C3CCCCC3)s2)c1,0,0.12362979,19556 -196128,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.16962993,16070 -196137,COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.089021444,21975 -196164,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.2301837,12039 -196182,COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1,0,0.20303647,13711 -196185,Cc1ccccc1S(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1,0,0.20905255,13296 -196204,CCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.13613072,18638 -196215,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1ccccc1Cl,0,0.28455338,9364 -196217,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)ccc21,0,0.27443978,9824 -196229,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccc3)=C2)cc1OC,0,0.20196433,13784 -196238,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1,0,0.31465656,8170 -196240,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3C)=C2)cc1,0,0.20342125,13677 -196245,COc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1,0,0.47092056,3963 -196251,O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.411869,5261 -196295,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.37779912,6135 -196325,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4Cl)o3)CC2)c1,0,0.5723624,2452 -196330,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.234587,11779 -196338,O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)C1=CSCCO1,0,0.14468034,17990 -196342,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1,0,0.09897786,21345 -196343,O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)C1=CSCCO1,0,0.19835874,14052 -196350,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.15048464,17546 -196351,CC1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)CC1,0,0.11214858,20420 -196378,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1,0,0.28717336,9251 -196379,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)cc1,0,0.4233483,4977 -196385,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccc(F)cc1F,0,0.14897479,17677 -196390,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OC,0,0.07617112,22598 -196407,Cc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.3114928,8303 -196417,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.4996806,3441 -196427,CC(C)OCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O,0,0.37214142,6294 -196439,CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.23463143,11776 -196443,COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1,0,0.22210078,12495 -196465,CCc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1,0,0.5246863,3071 -196466,CCc1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1,1,0.43732357,4663 -196502,CCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1,0,0.17906506,15397 -196510,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.11413405,20282 -196515,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1,0,0.1275311,19263 -196522,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(F)cc1,0,0.11227996,20409 -196540,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1F,0,0.2218894,12507 -196548,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCOCC1)CCO2,0,0.07921498,22446 -196551,O=C(CCC(=O)N1CCOc2ccccc21)NCCCc1ccccc1,0,0.12025321,19809 -196554,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCN1CCOCC1)CCO2,0,0.09207273,21781 -196567,CCN1CCN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.08095936,22378 -196570,CC(NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)c1ccccc1,0,0.30167457,8696 -196585,CN(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1,0,0.2611446,10437 -196588,CCCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.13224515,18929 -196589,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.2750378,9799 -196602,CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.4677919,4022 -196611,COC(=O)c1cc(S(=O)(=O)NC2CCC(C)CC2)cn1C,0,0.13231693,18921 -196612,CCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)cn1C,0,0.19360566,14421 -196619,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc21,0,0.20943822,13279 -196628,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(C)c1,0,0.2731419,9887 -196631,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.21720742,12812 -196632,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.15714897,17017 -196651,CC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.11734483,20021 -196660,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.14843729,17721 -196662,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4C)CC3)cc2CC1C,0,0.101507396,21174 -196665,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.19209918,14517 -196670,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCC(C)C4)C3)cc2CC1C,0,0.052597515,23286 -196694,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.11962827,19852 -196707,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(Br)c1,0,0.1461738,17894 -196708,Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccco4)s3)CC2)cc1,0,0.18456206,15029 -196709,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.21494183,12950 -196715,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.053190213,23277 -196721,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc(OC)c1,0,0.2107169,13202 -196722,COC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)c[nH]1,0,0.15049651,17545 -196725,CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.1677525,16203 -196727,CC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1,0,0.056872025,23223 -196749,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCC(C)CC1)CCO2,0,0.09233442,21765 -196751,CC1CN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2O1,0,0.113072276,20348 -196754,CC1CC(C)CN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)C1,0,0.107233115,20757 -196757,O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.14726958,17814 -196773,COC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)cn1C,0,0.13327368,18858 -196801,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1,0,0.066254385,22972 -196803,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.35176024,6907 -196820,CCOc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1,0,0.45531398,4297 -196833,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)cc2CC1C,0,0.10061841,21241 -196853,O=C(COc1ccc(F)cc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.09419379,21645 -196871,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.16108623,16715 -196881,CC1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)C1,0,0.04591401,23376 -196909,COc1ccccc1CNC(=O)CCC(=O)n1ncc2cc(C)ccc21,0,0.11030543,20544 -196911,O=C(Nc1ccccc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.39516288,5669 -196912,COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1,0,0.41091076,5278 -196915,CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12,0,0.33100304,7587 -196924,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)OC)n(C)c1,0,0.20873526,13315 -196926,CCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.12198384,19665 -196946,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.15950324,16838 -196953,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1C,0,0.42506093,4943 -196954,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.16116123,16704 -196961,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCC(=O)N2,0,0.3309246,7588 -196973,COc1ccc(OC)c(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.11088359,20510 -196986,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccccc4)CC3)ccc21,0,0.24834402,11070 -196987,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccccc1Cl,0,0.1986846,14031 -196996,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2NC1=O,0,0.19037683,14630 -197036,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.23961043,11503 -197040,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O,0,0.22687027,12213 -197054,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccc(OC)cc3)C2)o1,0,0.25531012,10730 -197063,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3cnn(C)c3)C2)CC1,0,0.1611332,16709 -197069,CC(=O)c1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccco2)c1,0,0.15784451,16958 -197082,CCOc1ccc(NC(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.21526618,12930 -197088,O=C(CCNS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.07309811,22734 -197093,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.3518636,6901 -197124,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N(C)C1CCCCC1,0,0.33389935,7494 -197128,COc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1,0,0.15789515,16956 -197149,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.09053431,21886 -197163,Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C,0,0.4817097,3782 -197186,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c1C,0,0.24744275,11108 -197211,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1,0,0.6687314,1364 -197215,O=C1CCCN1CCCN1CC(C(=O)N(CCO)Cc2ccccc2)CCC1=O,0,0.11248654,20395 -197216,Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)n1,0,0.19704296,14147 -197221,O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.27230033,9919 -197225,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.33030835,7606 -197248,COc1ccccc1N1CCN(C(=O)COc2cccc3ccccc23)CC1,0,0.4468311,4472 -197269,Cc1ccc(C(=O)NC(=O)CSc2nnc(C)s2)cc1,0,0.067642376,22926 -197275,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4C)CC3C)no2)c1,0,0.6904675,1148 -197281,O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC(CCCO)C1,0,0.23190914,11940 -197285,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.22709785,12197 -197292,COc1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.21721147,12811 -197293,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1)c1ccco1,0,0.32453784,7820 -197294,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1,0,0.4229549,4990 -197299,O=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1,0,0.15740462,17000 -197308,O=C(Nc1ccccn1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,1,0.34631416,7082 -197332,O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccnc1)c1ccccc1,0,0.2467768,11134 -197342,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1OCC,0,0.18741624,14846 -197355,CCC(NC(=O)c1cc(COc2ccc(Cl)cc2OC)on1)c1ccncc1,0,0.31245467,8265 -197363,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1,0,0.8820491,110 -197366,COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1,0,0.12463124,19478 -197376,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)no1,0,0.14955509,17625 -197389,CSc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.45050192,4398 -197408,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCOCC2)c1,0,0.055265997,23246 -197416,Cc1cccc(C)c1OCC(=O)NC1CC1,0,0.1609061,16724 -197429,CN(c1ccc(C(=O)Nc2cccc(O)c2)cc1)S(=O)(=O)c1ccccc1,0,0.33467957,7466 -197444,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C4CC4)CC3)CC2)cc1,0,0.20451958,13608 -197451,CCOc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.45526752,4300 -197462,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCC1,0,0.2780428,9662 -197472,O=C(CCc1nc(-c2ccccc2F)no1)Nc1cccnc1,0,0.16552703,16371 -197478,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1,0,0.19128326,14560 -197490,C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.41994995,5073 -197493,O=C(COc1ccc(Cl)cc1Cl)N/N=C/C1CC=CCC1,0,0.2832141,9426 -197503,O=C(NC(=S)N1CCOCC1)c1ccc(F)cc1,0,0.07723744,22535 -197509,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c(C)c1,0,0.32658356,7742 -197518,O=C1CCC(C(=O)N2CCSCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.11483776,20236 -197525,O=C(NCc1ccc(Cl)cc1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.10354401,21009 -197561,Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1)C(=O)c1cccnc1O2,0,0.28538147,9326 -197573,COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1cccs1,0,0.59540045,2184 -197575,COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.37272504,6273 -197603,CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1,0,0.6789486,1254 -197605,Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1C,0,0.7794925,535 -197623,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1cccnc1,0,0.22102892,12571 -197647,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccn1,0,0.4541336,4329 -197653,CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.20855169,13320 -197658,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1,0,0.264536,10292 -197668,Cc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4nc4n5CCCCC4)CC3)CC2C)c1,1,0.3730038,6266 -197677,CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.16141857,16688 -197689,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12,0,0.16075899,16732 -197696,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.10865906,20671 -197700,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CC(C)CC(C)C4)CC3)cc2CC1C,0,0.08738055,22071 -197728,CCOc1ccccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.3707014,6333 -197745,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)Nc1ccc(F)cc1F,0,0.4574475,4237 -197759,O=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.11017682,20551 -197760,COc1cccc(CNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1,0,0.12543248,19421 -197772,Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.16957308,16073 -197777,CCC1Sc2ccc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)cc2NC1=O,0,0.25354046,10817 -197778,CCN(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.16622856,16315 -197780,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c(C)c1,0,0.31289163,8244 -197784,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)nc1,0,0.29949358,8774 -197785,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cc(C)ccn5)n4n3)CC2)c1,0,0.17579927,15607 -197795,CCN1CCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)[C@@H](C)C1=O,0,0.12236243,19639 -197834,CCN(CCn1cccn1)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.056569573,23230 -197838,Cc1ccc2c(C)c(C(=O)N(C)C(C)c3ccon3)oc2c1C,0,0.40025756,5543 -197860,N/C(=N\OC(=O)C1CCCCC1)c1ccc(Cl)cc1,0,0.22029787,12614 -197864,O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.11776739,19991 -197887,COc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.12556836,19403 -197889,Cc1cc(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl,0,0.3293376,7637 -197896,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccc(F)cc1,0,0.37461832,6222 -197905,CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.14612111,17897 -197908,O=C(CS(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.169518,16080 -197935,COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.29899487,8789 -197938,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.17184423,15897 -197950,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)Cn2cnnn2)C1,0,0.096322656,21508 -197961,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCCc3ccccc32)O1,0,0.2263237,12261 -197974,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.15988821,16798 -197981,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)c1,0,0.104491845,20949 -197987,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.08091642,22380 -198007,O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18776914,14821 -198021,Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1C,0,0.094550915,21623 -198029,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.11533396,20197 -198030,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,0,0.062181983,23101 -198039,CN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.15334553,17316 -198066,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.18013532,15314 -198085,Cc1ccc2c(NC(=O)c3ccco3)cccc2n1,0,0.39350694,5715 -198112,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)cs1,0,0.36793813,6421 -198122,Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c1,0,0.25591278,10696 -198129,CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1,0,0.16636206,16306 -198136,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.19449818,14350 -198166,CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.057110596,23217 -198173,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.077213146,22537 -198182,O=C(CSc1nnnn1-c1cccnc1)Nc1ccccc1F,0,0.13470483,18762 -198197,CCC1CCCCN1C(=O)COc1ccc2c(c1)OCO2,0,0.1706951,15976 -198208,O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1,0,0.30546486,8540 -198211,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.16195118,16646 -198226,CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(Cl)c3Cl)s2)cc1,0,0.73225933,826 -198230,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2F)cc1NN1CCCCC1,0,0.40250394,5485 -198235,Oc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1,0,0.7944356,455 -198236,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3cc(C)cc(C)c3)cc2[N+](=O)[O-])cc1,0,0.3928974,5736 -198245,Cc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,0,0.35539648,6780 -198257,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.16470614,16439 -198258,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.10531799,20886 -198259,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.12690353,19309 -198273,OC(COc1ccc(Br)cc1)CN1CCCC1,0,0.23415953,11800 -198282,Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.19151443,14548 -198288,O=C(O)Cn1c(=O)c(F)cn(C2CCCO2)c1=O,0,0.091901995,21794 -198302,CN1CCCC(OC(=O)c2ccc(C#N)cc2)C1,0,0.1262223,19351 -198308,CC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1,0,0.36849272,6405 -198309,O=C([O-])c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12,0,0.4200902,5067 -198340,N#Cc1ccccc1COC(=O)c1ccc(Br)o1,0,0.13871264,18440 -198375,COc1ccc(CCNCc2c(OC)ccc3ccccc23)cc1,0,0.7175571,946 -198380,O=S(=O)(NC1CC1)c1ccc(Cl)cc1F,0,0.20102637,13859 -198407,CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.3196909,7996 -198411,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1F,0,0.16814966,16173 -198418,O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.24977344,10996 -198427,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c(OC)c1,0,0.19164814,14545 -198432,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc(F)cc3)C2)n1,0,0.3474263,7043 -198448,Cc1ccccc1OCCn1c(S(=O)(=O)O)nc2c(N)ncnc21,0,0.390823,5786 -198449,CC1CCN(CCCCOc2ccc(C(C)(C)C)cc2)CC1,0,0.7361444,794 -198453,O=C(O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21,0,0.6503576,1561 -198455,Cc1cc(Br)ccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.23439962,11789 -198483,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccs1,0,0.14643359,17878 -198484,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.23937632,11515 -198499,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCCc1ccccc1,0,0.10808475,20711 -198505,O=C(NCCc1ccccc1)C1CCCN(c2nc3ccccc3s2)C1,0,0.2877518,9227 -198507,Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.14832118,17730 -198532,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.15640359,17073 -198536,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.27451804,9821 -198556,O=C(Nc1cccc(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.29048643,9103 -198557,O=[N+]([O-])c1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1,1,0.6285483,1806 -198563,NS(=O)(=O)c1ccccc1NC(=S)Nc1ccccc1S(N)(=O)=O,0,0.26271927,10369 -198586,COc1cccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)c1O,0,0.6584102,1469 -198588,Cc1cccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)c1,0,0.11586599,20157 -198596,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.089922205,21927 -198597,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCC(C)CC2)cc1,0,0.1422848,18165 -198599,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.09041529,21894 -198607,C/C(=N\NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1)c1ccncc1,0,0.49412838,3563 -198609,COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1,0,0.35678878,6744 -198616,COc1ccc(OCC(=O)NCCNC(=O)c2cccnc2)cc1,0,0.06559585,22995 -198618,Cc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)s1,0,0.12215558,19654 -198630,Cc1ccccc1C(=O)NCCNC(=O)c1ccccn1,0,0.14724202,17815 -198631,O=C(NCCNC(=O)c1ccccn1)c1ccccc1,0,0.11752222,20012 -198632,Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)cc1,0,0.10317417,21037 -198642,CC(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.1406338,18296 -198666,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)sc2c1,0,0.28247222,9460 -198680,COc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1,0,0.13785787,18504 -198684,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.1289839,19166 -198709,CCOc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1OC,0,0.15957679,16830 -198723,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c(C)c1,0,0.33640558,7405 -198727,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccccc3s2)cc1,0,0.40840915,5338 -198731,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12876348,19180 -198736,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nncs1,0,0.11276251,20379 -198751,CC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.13017683,19090 -198774,CCOc1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1,0,0.1176275,20002 -198796,CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1,0,0.21714456,12817 -198798,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1,0,0.19687527,14163 -198800,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,0,0.44867417,4434 -198806,O=C(CSc1nnc(-c2ccccc2O)o1)N1CCOCC1,0,0.07661531,22577 -198815,COc1cc2c(cc1OC)CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1)CC2,0,0.17925474,15388 -198855,O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccco1,0,0.30140632,8704 -198870,COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1,0,0.4935776,3574 -198879,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.0654953,22999 -198935,COc1ccc2[nH]c(=O)c(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1,0,0.54914945,2729 -198938,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1C)C(=O)CO2,0,0.11016563,20552 -198947,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1,0,0.4045859,5439 -198960,COc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.11681261,20077 -198961,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1,0,0.3211645,7949 -198969,Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)c(C)c1,0,0.13767381,18522 -198975,Cc1cc(C)cc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.23735027,11621 -198992,Cn1c(O)c(N=NC(=O)CNC(=O)c2ccccc2)c2ccccc21,0,0.24838974,11068 -198995,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.4937901,3567 -198996,COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.09403099,21656 -198999,CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1,0,0.24182028,11390 -199004,Cc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c(C)c1,0,0.24856475,11062 -199009,O=S(=O)(Cc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.19936278,13983 -199015,Cc1ccnc(N2CCCC(C(=O)NC3CC3)C2)n1,0,0.12919419,19155 -199057,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Cl,0,0.12310004,19597 -199063,COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.14642711,17879 -199067,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.47012174,3983 -199076,COc1cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc(OC)c1OC,0,0.30927572,8389 -199101,Cc1cc2cccc(C)c2nc1SCC(=O)NC1CCCCC1,0,0.3938989,5705 -199133,CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1,0,0.18679747,14894 -199142,Cc1cccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.28878224,9178 -199143,CCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.15278634,17364 -199154,CC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)OCO2,0,0.05966841,23166 -199155,Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12208661,19659 -199163,CCOc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.15364024,17297 -199188,COc1ccc(Cl)cc1NC(=O)CSc1nc(NS(=O)(=O)c2ccc(C)cc2)cc(=O)[nH]1,0,0.51595443,3193 -199195,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1Cl,0,0.114381395,20267 -199201,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.96896935,3 -199203,O=C(O)c1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.14298958,18116 -199206,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3)CC2)cc1Cl,0,0.16810554,16176 -199215,CCCn1nnnc1SCC(=O)N1C(C)CCCC1C,0,0.1193092,19879 -199234,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.17832747,15441 -199239,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1,0,0.09036774,21898 -199247,CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1195798,19856 -199252,Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1,0,0.28508025,9339 -199256,CCOc1ccccc1NC(=O)C1CCCN(c2c(CC)c(C)nc3ncnn23)C1,0,0.23364612,11823 -199265,O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCCC1)c1ccco1,0,0.19727951,14129 -199280,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.40743423,5361 -199284,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)no1,0,0.28948766,9142 -199285,CCc1ccc(NC(=O)COC(=O)c2cccs2)cc1,0,0.14328524,18097 -199289,Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.19065286,14609 -199309,O=C(CNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.27619937,9747 -199319,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C4CCCC4)c3nc12,1,0.9300811,30 -199327,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.21926773,12667 -199346,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)no1,0,0.39614388,5636 -199350,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.20620774,13483 -199355,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1861927,14929 -199357,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1,0,0.09761627,21422 -199359,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CC3)CC2)cc1,0,0.119049884,19901 -199381,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2386118,11548 -199383,CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13950178,18376 -199400,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CNC3CCCCC3)cc2)CC1,0,0.2583456,10572 -199415,Cn1cc(Cl)c(C(=O)Nc2nccs2)n1,0,0.22554329,12307 -199416,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CC6)cc5)CC4)nc32)c1,0,0.19894862,14018 -199436,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1,0,0.22208141,12496 -199443,CCn1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12429244,19504 -199445,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC,0,0.20423505,13635 -199448,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCOCC1,0,0.066005416,22983 -199463,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OC,0,0.189452,14694 -199465,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.147611,17779 -199475,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC1=NCCS1,0,0.10328426,21029 -199485,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1F,0,0.104045585,20975 -199496,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.091610454,21814 -199500,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c(OC)c1,0,0.13290322,18886 -199502,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.08109071,22372 -199507,Cc1nc(SCC(=O)N2CCCCC2)c2c(C)c(C)sc2n1,0,0.4695374,3993 -199521,O=C(NCCCN1CCOCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.08379062,22263 -199543,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.07337015,22721 -199546,CCOc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1,0,0.3892502,5837 -199556,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccccc1Cl,0,0.34361193,7170 -199558,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N,0,0.30340967,8632 -199573,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccccc1,0,0.30974957,8373 -199577,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.11273272,20380 -199578,CC(=O)c1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.09607552,21523 -199586,COc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.100403436,21250 -199607,COc1cc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc(OC)c1O,0,0.16450492,16456 -199612,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCCC1,0,0.3273453,7714 -199613,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1OC,0,0.12137635,19717 -199616,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.08800818,22034 -199621,CC(=O)c1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.22671281,12227 -199654,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.19392323,14397 -199660,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.12376781,19543 -199686,COc1cc(C(=O)NC2CCN(CC(=O)NC3CCCCC3C)CC2)cc(OC)c1OC,0,0.14984459,17594 -199691,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.2677182,10130 -199702,O=C(Nc1ccccc1Cl)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.13856372,18452 -199710,CC1CCN(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1,0,0.29167095,9056 -199715,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.09970908,21291 -199717,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC,0,0.10974688,20584 -199722,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3F)NC(C)=O)CC2)c1,0,0.0952016,21579 -199723,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.06101564,23136 -199758,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(N2CCCC2=O)c1,0,0.39288294,5737 -199767,COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)N2CCOCC2)c1C,0,0.2944203,8951 -199784,COc1ccc(C(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1,0,0.1381469,18479 -199787,CC(=O)n1nc(-c2ccncc2)nc1SCC(=O)Nc1cccc(Cl)c1,0,0.13307354,18876 -199791,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1,0,0.39744195,5607 -199793,O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.37847304,6114 -199797,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c2nsnc12,0,0.23609033,11693 -199799,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.16212215,16636 -199801,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(Br)cc2)cc1,0,0.12639858,19338 -199805,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1,0,0.36443296,6524 -199806,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.11688747,20067 -199845,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1,0,0.42073992,5045 -199851,O=C(NCc1ccccc1F)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.123275645,19582 -199857,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1OC,0,0.06405465,23056 -199858,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.07905681,22453 -199862,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06630912,22970 -199880,CCc1nnc(NC(=O)CSc2nc(C)cs2)s1,0,0.16307858,16572 -199881,Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c(C)c1,0,0.103414506,21021 -199886,CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)c(OC)c4)s3)CC2=O)cc1,0,0.20697166,13431 -199896,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.12563817,19398 -199904,O=C(N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1)c1ccccc1,0,0.14041288,18309 -199911,O=C(NCCN1CCOCC1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.11722964,20032 -199945,CCC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1,0,0.12502745,19447 -199959,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.18778062,14820 -199963,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1,0,0.15098827,17513 -199970,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1,0,0.23741262,11613 -199980,CCOc1ccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.16333732,16551 -199982,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccccc1F,0,0.14166853,18216 -199996,Cc1ccccc1OCC(=O)NCCNC(=O)c1cccnc1,0,0.07909186,22450 -200003,O=C(O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.119337134,19878 -200044,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1,0,0.07951289,22438 -200049,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)N1CCCC1,0,0.10153088,21171 -200061,CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.088800825,21987 -200066,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.2145862,12980 -200088,COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.34605145,7095 -200104,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1,0,0.12336841,19577 -200106,CC(C)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.084668994,22217 -200107,Cc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.10286506,21066 -200139,CCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.13364963,18829 -200142,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.07221055,22783 -200151,Cc1ccccc1N(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(O)cc1,0,0.09697241,21468 -200157,Cc1ccc(C)c(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.10250154,21094 -200158,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCCc1ccccc1,0,0.09348955,21689 -200159,Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.104900464,20919 -200176,COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c(OC)c1,0,0.4194455,5081 -200197,COc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.13873158,18437 -200198,COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCCC1,0,0.1690461,16112 -200202,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1Cl)C1CC1,0,0.18338001,15099 -200203,CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.22323546,12431 -200209,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2cccc(F)c2)c1N,0,0.30683523,8487 -200219,Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.65690756,1487 -200223,CC1CCN(CC(=O)NNC(=O)c2cccc(Br)c2)CC1,0,0.25202352,10879 -200266,O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)c1cnccn1)c1ccccc1,0,0.34111515,7247 -200270,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)cc1,0,0.14389637,18051 -200278,COc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1,0,0.23535337,11734 -200294,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.08812823,22023 -200303,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c(OC)c1,0,0.18238433,15165 -200304,O=C(CSc1nncn1-c1cccnc1)Nc1cccc(C(F)(F)F)c1,0,0.18494171,15016 -200314,Cc1ccc(N(CC(=O)NCC(O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22349663,12417 -200326,CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.15988304,16799 -200351,CCn1nnc(NC(=O)c2ccco2)n1,0,0.13922352,18402 -200356,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc12,0,0.6300763,1791 -200361,Cc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.21653984,12857 -200362,Cc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1,0,0.25347224,10821 -200365,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCC(C)CC1,0,0.16550177,16373 -200366,COc1ccc2cc(S(=O)(=O)N3CCCC(C)C3)ccc2c1,0,0.31346402,8226 -200380,O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1,0,0.2315615,11960 -200388,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.16371503,16525 -200409,N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2,1,0.94789296,16 -200412,COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1,0,0.06797277,22910 -200437,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.10450097,20948 -200458,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.12991379,19108 -200459,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)no1,0,0.0622697,23098 -200464,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1,0,0.101588726,21168 -200467,CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccccc1OC,0,0.5299295,2991 -200492,CN1C(=O)c2cccc3c(S(=O)(=O)NCCc4ccccc4)ccc1c23,1,0.6004023,2103 -200493,O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccncc1,0,0.3370634,7372 -200495,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCC(C)CC2)cc1,0,0.109446816,20610 -200502,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1,0,0.19718286,14136 -200523,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.164678,16442 -200529,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCC1CCCO1,0,0.17092311,15955 -200530,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1CO)c1ccccc1,0,0.09406261,21651 -200537,Cc1ccc2ccc(S(=O)(=O)NCc3ccco3)cc2c1,0,0.43509358,4708 -200544,CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3OC)CC2)cc1,0,0.23656623,11659 -200554,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.106190205,20830 -200562,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.49368885,3570 -200574,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.06819849,22901 -200588,O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.10473008,20930 -200629,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2OC)cc1,0,0.32745832,7708 -200650,CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.2082428,13341 -200660,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.14397338,18048 -200666,CCC(C)C(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.1148968,20231 -200672,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1,0,0.1819782,15194 -200675,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccccc1F,0,0.3261538,7755 -200680,Cc1cc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)ccc1-n1cnnn1,0,0.45270494,4354 -200685,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.10273482,21079 -200686,COc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,1,0.19187194,14533 -200687,CC(C)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.15997267,16792 -200689,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c(OC)c1,0,0.27990255,9573 -200691,COc1ccccc1C(C(=O)NCc1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.23266727,11895 -200695,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1OC,0,0.1867062,14899 -200712,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.08944148,21956 -200731,CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.10084684,21221 -200735,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1OC,0,0.0841521,22244 -200739,CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2O)o1,0,0.1431784,18107 -200748,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,0,0.10835409,20696 -200762,CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)C1CCCCC1,0,0.4493967,4421 -200770,CCC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.087275855,22078 -200771,CCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.10528937,20890 -200781,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)cc2)c1,0,0.10750341,20742 -200794,Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)C1CSC(=O)C1,0,0.13057013,19064 -200795,O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1Cl,0,0.17993265,15332 -200817,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1,0,0.097845286,21415 -200828,COc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,0,0.15239954,17393 -200853,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.14056519,18302 -200861,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17189628,15893 -200872,CC(c1ccccc1)N1CC(C(=O)Nc2nccs2)CC1=O,0,0.12503548,19446 -200880,Cc1ccc(C)c(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c1,0,0.22978716,12055 -200892,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10091373,21218 -200908,O=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2,0,0.105877504,20854 -200918,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1)NCc1ccco1,0,0.15198086,17429 -200919,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.1249267,19453 -200923,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(C(C)C)cc2)no1,0,0.081871994,22334 -200925,C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.16110906,16712 -200939,COc1ccccc1N(CC(O)CN1C(C)CCCC1C)S(=O)(=O)c1ccccc1,0,0.30263492,8656 -200946,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.3766091,6162 -200950,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.0910625,21845 -200959,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.08895348,21980 -200972,CC(C)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1,0,0.15744726,16995 -200986,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1F,0,0.11773083,19995 -200996,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.090753205,21868 -200998,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.08781966,22042 -200999,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.0901804,21911 -201000,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.13033192,19082 -201005,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCCc1ccccc1,0,0.09106846,21844 -201029,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccncc1,0,0.16781388,16197 -201033,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.118565366,19935 -201039,CC1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.09120269,21835 -201051,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)nc1C,0,0.24571808,11193 -201059,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.14790209,17764 -201073,O=C(CS(=O)(=O)c1ccccc1)Nc1nccs1,0,0.30225384,8673 -201076,CCOCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.17455664,15692 -201087,Cc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1,0,0.34098047,7253 -201090,COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)CC2)cc1,0,0.16284461,16586 -201097,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccccn1,0,0.09310736,21711 -201104,CC1Cc2ccccc2N1C(=O)C1CC(=O)N(c2ccccc2)C1,0,0.19469188,14337 -201121,CC1CCCCC1NC(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C,0,0.07300984,22738 -201132,CCCCC(c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.08447891,22229 -201142,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.2125776,13098 -201154,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.13145389,18993 -201158,CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1F,0,0.20035559,13910 -201170,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1F,1,0.38295537,5990 -201173,Cc1cc(C)cc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.21700801,12825 -201179,CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,0,0.16169545,16673 -201204,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCOCC1,0,0.0766813,22571 -201223,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.22569898,12295 -201226,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3F)cc2c1,0,0.28434017,9378 -201228,CC(C)(C)c1ccc(S(=O)(=O)Nc2cccn(Cc3ccccc3F)c2=O)cc1,0,0.40040547,5539 -201234,CN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,1,0.96949714,2 -201235,CCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OCO3)CC1,0,0.0464189,23373 -201237,Cc1ccc(NC(=O)COc2ccc(N3CC(C(N)=O)CC3=O)cc2)c(C)c1,0,0.06661559,22958 -201246,COc1ccc(OC)c(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c1,0,0.12798879,19233 -201259,Cc1ccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)cc1,0,0.12934482,19142 -201270,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc3c(c2)OCCO3)cc1,0,0.10205385,21125 -201290,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,0,0.115178086,20216 -201303,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.13498442,18739 -201308,CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.1295765,19128 -201327,COC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.06659836,22959 -201333,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.061521664,23119 -201378,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.15509693,17178 -201381,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1,0,0.086002015,22141 -201386,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1,0,0.46379766,4101 -201388,CCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.10137045,21184 -201406,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.10033039,21257 -201443,CC(=O)c1cc2c(cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1F)OCO2,0,0.31081462,8335 -201452,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.081134945,22369 -201453,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.06734155,22937 -201482,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.1413772,18237 -201507,O=C(CNCCc1ccccc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.18580732,14958 -201521,CC(=O)Nc1nc(-c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c(C)s1,0,0.54112875,2828 -201522,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)Nc1ccccc1C(F)(F)F,0,0.09255249,21748 -201525,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1Cl,0,0.1022058,21114 -201531,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1,0,0.30119988,8715 -201541,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccn1,0,0.29428315,8956 -201542,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.1944404,14354 -201562,CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12743342,19268 -201568,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(Cl)cc1,0,0.121419095,19714 -201569,CN1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.12981819,19113 -201579,O=C(c1cccc(F)c1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.19598843,14234 -201588,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.108274885,20701 -201609,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.11504445,20220 -201611,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.20109533,13852 -201625,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C1CC1,0,0.08625557,22124 -201629,Cc1cccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.06077368,23142 -201643,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)c(C)c1,0,0.20108137,13855 -201656,Cc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1,0,0.27523008,9788 -201659,O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1cccnc1,0,0.330839,7590 -201661,O=C(Nc1sc2c(c1C(=O)NCCO)CCCC2)c1ccco1,0,0.48349103,3746 -201675,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2cc(C)ccc2OC)c1,0,0.21126232,13173 -201681,CCCc1nnc(SCC(=O)Nc2nc(C)cs2)n1CCOC,0,0.11673855,20086 -201682,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1,0,0.16638362,16303 -201689,CC(=O)c1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.15913779,16863 -201710,O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)C1CCCCC1,0,0.15269765,17372 -201717,CC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1,0,0.13626596,18631 -201718,O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cccc(F)c1,0,0.07833192,22486 -201719,Cn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.088855624,21985 -201735,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.1936765,14416 -201746,COc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)c(OC)c1,0,0.3453896,7106 -201772,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1,0,0.11793509,19978 -201784,COc1ccc(Cl)c(NC(=O)C/C(C)=N/NC(=O)CCc2ccccc2)c1,0,0.13745865,18537 -201785,CCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.15294752,17348 -201790,CC(=O)c1cccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)c1,0,0.08381484,22260 -201796,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3C)CC2)cc1,0,0.10158526,21169 -201801,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.19741903,14118 -201808,COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.12100028,19747 -201811,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.11617448,20132 -201819,O=C(Nc1ccc(NC(=O)c2ccccc2Cl)nc1)c1ccco1,0,0.40862975,5331 -201828,Cn1c(CCNS(=O)(=O)c2ccccc2)nnc1SCc1cccnc1,0,0.14570838,17926 -201859,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.1870507,14878 -201860,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.36204407,6589 -201862,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.120199256,19815 -201878,Cc1cccc(OCC(=O)NCCNC(=O)c2cnccn2)c1,0,0.09001744,21923 -201892,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1cnccn1,0,0.103524685,21010 -201893,Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cn1,0,0.104737,20929 -201904,CC(C)N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.14388347,18054 -201909,Cc1ccc(NC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1,0,0.39862183,5576 -201913,COc1cc2c3nc4n(c(=O)c3n(CC(=O)NCC3CCCO3)c2cc1OC)CCS4,0,0.2728846,9896 -201925,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.13359922,18836 -201929,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1,0,0.106060825,20839 -201951,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.1423068,18164 -201952,O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCCCC1,0,0.07737007,22528 -201957,Cc1cccc(NC(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1,0,0.32174677,7919 -201963,CSc1nnc(C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)n1C,0,0.08441891,22230 -201969,CSc1nnc(C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)n1C(C)C,0,0.0879296,22035 -201971,Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1cccnc1,0,0.17436452,15713 -201976,COc1cccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)c1,0,0.21329354,13054 -201996,Cc1cccc(OCC(=O)NCCCNC(=O)c2cnccn2)c1,0,0.09335576,21695 -202002,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1nccs1,0,0.08763955,22057 -202013,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1C,0,0.25709304,10647 -202027,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1F,0,0.18358389,15087 -202037,COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.15529145,17163 -202047,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1Cl,0,0.59978485,2112 -202071,CN1CCN(CC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)CC1,0,0.3230749,7870 -202072,COc1ccc(C(C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.14564142,17932 -202073,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccc(C)c2C)cc1,0,0.13881993,18430 -202075,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2F)cc1,0,0.11596642,20148 -202100,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)CC1,0,0.05658791,23229 -202116,Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1-n1cnnn1,0,0.5314129,2977 -202125,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NC1CCCC1,0,0.08498751,22196 -202126,COc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1,0,0.5554572,2651 -202128,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)Nc2ccccc2)c1,0,0.16033363,16763 -202134,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1,0,0.16970651,16064 -202136,CCc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1,0,0.26310542,10355 -202151,CCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CC1,0,0.13682392,18591 -202166,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.10776705,20726 -202167,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F,0,0.17324407,15787 -202168,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1,0,0.47018194,3979 -202171,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1)Nc1nccs1,0,0.09664134,21489 -202177,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1)NC1CCCC1,0,0.10036358,21256 -202179,CC(=O)Nc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.07503371,22650 -202192,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCC2)nc2ccccc21,0,0.07564655,22619 -202195,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.110059366,20558 -202198,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CC2)nc2ccccc21,0,0.07133699,22807 -202201,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C1CCCCC1,0,0.12668064,19320 -202210,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.14597444,17905 -202223,CCOc1ccc(NC2=NCCCS2)cc1,0,0.25317112,10837 -202226,O=c1cnc2ccccc2n1Cc1ccccc1C(F)(F)F,0,0.50437725,3360 -202239,CNC[C@@H](C)NC[C@@H](Cc1ccccc1)NCCc1ccccc1,0,0.3427635,7206 -202254,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1,0,0.13882323,18428 -202260,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.12103971,19744 -202271,Oc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1,0,0.8750757,132 -202283,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.16130865,16696 -202291,O=C(NCCc1c[nH]c2ccccc12)c1ccco1,0,0.21528386,12926 -202296,COC(=O)c1cc(Cl)cc2c(C)c(C(C)(C)O)[nH]c12,0,0.5682935,2501 -202323,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1,0,0.136872,18587 -202345,CC1CN(S(=O)(=O)c2ccc(F)cc2)C(C)N1C(=O)N1CCOCC1,0,0.060563523,23146 -202349,Cc1ccc(OC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.25263864,10856 -202354,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.12553252,19408 -202367,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.1953189,14291 -202368,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccco1,0,0.07125843,22812 -202378,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1Cl,0,0.10672539,20787 -202397,Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2cccs2)ccc1=O,0,0.29230917,9027 -202403,Cc1cc(Br)ccc1OCC(=O)NNC(=O)CCc1ccccc1,0,0.20591095,13507 -202414,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.26253405,10375 -202415,O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1,0,0.72570556,875 -202427,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCOCC1,0,0.065507375,22998 -202441,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.09688537,21476 -202490,CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.1928728,14463 -202492,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCCC1,0,0.082976766,22288 -202513,Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.09031411,21901 -202515,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1,0,0.1735334,15773 -202517,CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C1CC1,0,0.15320909,17328 -202527,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.28696778,9264 -202528,CCc1nc(SCC(=O)Nc2ccccc2OC)c2c(C)c(C)sc2n1,1,0.6897577,1155 -202531,COc1ccccc1NC(=O)CSc1nnc(C)s1,0,0.061353672,23124 -202533,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.17413682,15730 -202534,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(O)c1,0,0.1485779,17710 -202546,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.46772873,4025 -202551,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)NC(C)(C)C)CC3)CC2=O)cc1,0,0.06769361,22923 -202564,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)C,0,0.21887192,12705 -202585,Cc1ccccc1NC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.09993005,21273 -202595,Cc1onc(-c2ccccc2)c1C(=O)NC(C)CCc1ccccc1,0,0.3470055,7064 -202600,O=C(c1ccc(F)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.21510571,12938 -202608,O=C(O)/C(=C\c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1,0,0.7528747,692 -202620,CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.10137468,21182 -202625,O=C(NC1CCN(C(=S)Nc2ccc(F)cc2)CC1)C1CCCCC1,0,0.116074495,20141 -202628,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccccc2F)cc1,0,0.1950187,14317 -202631,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1Cl,0,0.30813572,8438 -202632,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10379617,20992 -202636,CC(C)(C)C(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.117496364,20015 -202645,CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)o1,0,0.11448449,20260 -202647,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.28261337,9456 -202652,Cc1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.102188624,21115 -202656,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)c(OC)c1,0,0.23995082,11485 -202672,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.18975917,14677 -202690,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.27247137,9912 -202692,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C,0,0.31361327,8217 -202703,COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1OC,0,0.1440769,18039 -202717,Cc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.090607755,21879 -202733,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1)c1ccco1,0,0.13667606,18599 -202746,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1,0,0.049007792,23340 -202762,COc1cccc(NC(=O)NNC(=O)CN2C(=O)COc3ccccc32)c1,0,0.16169947,16672 -202773,O=C(NCCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12,0,0.1233952,19574 -202804,O=C(NC1CCCC1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.09992858,21275 -202818,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.1871338,14870 -202824,Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NCC2CCCO2)cc1,0,0.08230557,22312 -202839,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)COc2ccccc2)c1,0,0.32462686,7817 -202848,CCOC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.21948071,12656 -202858,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.07703312,22550 -202874,O=C(Nc1nccs1)c1ccc2c(c1)OCO2,0,0.17283797,15823 -202877,O=C(Nc1ccc(Br)cc1)C1CC(O)CN1C(=O)OCc1ccccc1,0,0.17897765,15403 -202902,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1,0,0.31693554,8077 -202911,CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1,0,0.093028374,21719 -202916,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1,0,0.10408267,20969 -202931,O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.1838421,15068 -202934,O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1Br,0,0.51135397,3262 -202947,Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.44317636,4543 -202962,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Br)o2)cc1,0,0.09172261,21807 -202970,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1OC,0,0.5457851,2773 -202981,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccccc1,0,0.09509773,21588 -202991,COc1cccc(C(=O)NNC(=O)C2CCCO2)c1,0,0.09044945,21892 -202997,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1,0,0.25178874,10892 -203000,O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccnc1,0,0.49220115,3600 -203018,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.5029139,3386 -203025,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.18298103,15130 -203052,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.069304205,22872 -203053,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(F)cc2)n1C,0,0.13967216,18370 -203054,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.15197395,17430 -203055,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1,0,0.06339297,23075 -203062,COc1ccc(CC(=O)NNC(=O)c2ccco2)cc1OC,0,0.108899094,20648 -203066,CN1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)CC1,0,0.13062933,19060 -203082,O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.09819643,21397 -203091,O=C(Nc1ncc2c(n1)CC(c1ccc(Cl)cc1)CC2=O)c1ccco1,0,0.5819962,2344 -203112,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.090657935,21874 -203125,CCC(C)(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.18761344,14826 -203130,COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.1474285,17797 -203140,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O,0,0.19942057,13980 -203147,O=[N+]([O-])c1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.33738762,7361 -203196,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.08515415,22188 -203204,O=C(Nc1cccc(Cl)c1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.3906511,5796 -203208,O=C(N/C(=C\c1cccnc1)C(=O)N1CCCCC1)c1cccc(Br)c1,0,0.15736614,17003 -203210,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1)c1ccccc1,0,0.090978116,21849 -203221,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccccc1F,0,0.23577133,11710 -203233,CCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N,0,0.47119647,3958 -203252,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.11715883,20037 -203273,COc1ccc(CCNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1OC,0,0.09642219,21501 -203279,CCOC(=O)c1cccc(NC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)c1,0,0.13918109,18404 -203286,Cc1nn(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2cccn12,0,0.15759657,16984 -203327,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCOCC2)c(C)o1,0,0.10993921,20570 -203329,CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)C1,0,0.4975276,3485 -203335,CC(C(=O)N1CCN(Cc2ccccc2)CC1)n1ncn2cccc2c1=O,0,0.10562313,20866 -203339,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccc3)=C2)cc1,0,0.25075808,10945 -203343,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1,0,0.17609201,15582 -203359,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.30316767,8639 -203371,O=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.08861337,21996 -203407,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc(C(C)C)c1[N+](=O)[O-],0,0.30798307,8442 -203423,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.14484516,17978 -203435,Cc1cc(-c2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)on1,0,0.50953245,3286 -203441,COc1ccc(OC)c(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.1500692,17578 -203451,Cc1sc2ncn(CC(=O)NCCCC(=O)NCc3ccc(F)cc3)c(=O)c2c1C,0,0.18427062,15046 -203456,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCC(C)CC3)c3ccccc3c2=O)cc1Cl,0,0.25720128,10638 -203475,Cc1nc2ccccc2c2oc(C(=O)N3CCC(C)CC3)cc12,0,0.46998078,3986 -203477,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.06644138,22965 -203497,Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.1779989,15466 -203502,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(OC)c1,0,0.1482398,17736 -203503,COc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1,0,0.20271215,13739 -203520,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1C,0,0.5670475,2513 -203535,NS(=O)(=O)c1ccc(CCNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)cc1,0,0.44069037,4586 -203568,COc1cc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc(OC)c1OC,0,0.28024796,9550 -203572,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1,0,0.13638477,18616 -203598,CC1CCCCC1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.26347548,10339 -203604,COc1ccc(OC)c(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1,0,0.14102569,18262 -203625,CCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.29347023,8986 -203630,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccccc2Cl)c(C)n(C)c1C,0,0.21418546,13003 -203641,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3)c21,0,0.3578611,6710 -203645,COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.21484281,12957 -203652,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(N)=O)o2)cc1,0,0.35447845,6814 -203653,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.20772775,13385 -203674,COc1ccc(CNC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.26038808,10476 -203675,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.09111795,21840 -203690,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccco4)ncc3c2c1,0,0.26009625,10494 -203692,COc1ccccc1CNS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.49077827,3633 -203700,COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1,0,0.35194388,6898 -203701,COc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1,0,0.23158042,11958 -203704,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)CC1,0,0.29311407,8996 -203724,COc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CCCC3)c(=O)c2cc1OC,0,0.19257563,14486 -203739,O=C1CCCN1CCCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12,0,0.329696,7626 -203765,Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2,0,0.2349856,11760 -203769,CCN(c1ccccc1)S(=O)(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.478619,3835 -203771,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.16037849,16757 -203778,CCOc1ccc(CCNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1OCC,0,0.25100368,10933 -203789,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3)ccc21,0,0.1751509,15648 -203822,O=C(NC1CCCCC1)c1cc(-c2ccccc2O)on1,0,0.37884614,6104 -203834,CCN1CCCC1CNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O,0,0.15508032,17179 -203836,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.21770582,12776 -203855,CCCN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.16297421,16580 -203872,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cccc(CN2CCCC2)c1,0,0.53301686,2953 -203873,COc1cccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)c1,0,0.6356726,1733 -203904,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.07418821,22685 -203908,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)NC(C)(C)C)C3)c21,0,0.23886056,11536 -203914,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)s1,0,0.13775538,18512 -203920,Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2nccn12,0,0.090197355,21907 -203949,COc1ccc(NS(=O)(=O)c2csc(C(=O)N3CCCC3)c2)c(OC)c1,0,0.17055318,15982 -203957,COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1,1,0.3481219,7020 -203961,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cn1C,0,0.12003127,19824 -204012,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1Cl,0,0.24761532,11095 -204025,CCc1cccc(C)c1NC(=O)CCCn1c(=O)c2cccn2c2cccnc21,0,0.23751952,11608 -204029,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21,0,0.16521145,16393 -204052,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)CC1,0,0.07806355,22502 -204053,CC1CC(C)CN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.06268038,23091 -204064,CCc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1,0,0.17506532,15657 -204077,COc1cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc(OC)c1OC,0,0.39661145,5625 -204083,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1c(C)cccc1C,0,0.26511192,10260 -204095,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(NC(=O)C3=C(C)OCCS3)c2)C1,0,0.11858949,19931 -204154,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.2353848,11733 -204159,COc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC,0,0.31287986,8245 -204179,COc1cccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)c1OC,0,0.1432466,18102 -204181,COc1ccc(CCNS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.18143506,15227 -204199,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O,0,0.43262315,4766 -204204,Cc1cc(Br)ccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C,1,0.8030543,410 -204215,COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.61324453,1955 -204226,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.08906635,21971 -204229,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.10903756,20638 -204245,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.14602108,17901 -204264,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.2363368,11675 -204267,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.1033861,21023 -204268,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1Cl,0,0.15649281,17067 -204306,O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.07184949,22795 -204309,CC1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.08953486,21954 -204316,O=C(N/N=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.6719825,1329 -204322,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)C1=O,0,0.20155703,13810 -204346,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c(Cl)c1,0,0.23214297,11927 -204369,Cc1nonc1NC(=O)c1oc2ccc(F)cc2c1C,0,0.42681828,4905 -204377,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1OC,0,0.0712417,22813 -204384,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.1104437,20533 -204393,Cn1cnc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.27254146,9908 -204396,Cn1cnc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.17574869,15614 -204397,CCOc1ccc(OCC)c(NS(=O)(=O)c2cn(C)cn2)c1,0,0.18077438,15278 -204398,CCOc1ccccc1CNS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1,1,0.5569936,2627 -204424,CCN(CC)C(=O)Cn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.15762602,16980 -204429,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)C)cc1,0,0.120040074,19823 -204439,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1,0,0.17707558,15522 -204445,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.09600761,21525 -204455,CCOc1ccc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.20414327,13640 -204459,CCc1nonc1NC(=O)c1oc2cc(C)c(Cl)cc2c1C,0,0.41007134,5295 -204474,CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1,1,0.902093,68 -204486,CCN(CC)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c(C)c1,0,0.24598558,11180 -204491,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.17036259,15997 -204494,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1,0,0.37793836,6131 -204505,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.09467157,21618 -204516,CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.096103564,21522 -204534,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.20164159,13806 -204563,COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12,1,0.7768695,546 -204578,ClCCOCOCCCl,0,0.21822724,12748 -204591,CCCC(=O)N(CCN1CCOCC1)c1nc2ccc(OCC)cc2s1,0,0.26474142,10275 -204593,O=C(O)c1ccc(Nc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.20073038,13881 -204607,Cc1cnc[nH]1,0,0.20601715,13499 -204613,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(Br)c1,0,0.254111,10792 -204614,CCCc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.37017596,6346 -204615,Cc1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-],0,0.8181572,317 -204629,O=C(c1cc2ccccc2o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.673185,1314 -204630,COc1ccc(N2CC(C(=O)N3CCCC(C)C3)CC2=O)cc1,0,0.048370387,23347 -204640,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.15249069,17386 -204645,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CC2)cc1,0,0.11768799,20000 -204659,CSc1ccccc1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1,0,0.102352954,21104 -204680,Cc1ccc2oc(C(=O)N(Cc3nccn3C)C(C)C)c(C)c2c1,0,0.3384059,7330 -204686,Cc1cc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)o2)no1,0,0.1781098,15455 -204690,CSc1ccccc1OCc1cc(C(=O)N2CCc3c(Cl)cccc3C2)no1,0,0.5558543,2647 -204702,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1Cl,0,0.09019266,21908 -204720,CSc1ccccc1OCc1cc(C(=O)NC2CCOC2)no1,0,0.21051769,13209 -204725,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.08288275,22293 -204744,COc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1,0,0.14254175,18148 -204756,O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.112395756,20402 -204773,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2)CC1,0,0.09253803,21749 -204776,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(OC)C3)cc2)CC1,0,0.0775504,22521 -204778,CSc1ccccc1OCc1cc(C(=O)N2CCc3sccc3C2)no1,0,0.44810003,4448 -204779,CC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3cccc(F)c3)ccc2o1,0,0.21055414,13208 -204784,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccccn4)CC3)cc2)n1,0,0.24380913,11293 -204807,CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1,0,0.35286278,6868 -204818,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1,0,0.2798531,9574 -204824,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccncc2)cc1,0,0.18940885,14697 -204825,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCc4cnn(C)c4)cc3o2)cc1OC,0,0.119352154,19875 -204833,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccoc3)cc2)n1,0,0.10057494,21243 -204840,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.06348039,23073 -204869,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.0914551,21822 -204871,CC1CN(C(=S)NC(=O)c2ccccc2)CC(C)O1,0,0.11472419,20246 -204875,CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=O,0,0.39490736,5679 -204881,Cc1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,0,0.06326027,23078 -204883,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(Cl)c1,0,0.16139965,16690 -204893,NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1,0,0.26314104,10352 -204896,CCCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.24129435,11418 -204897,O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCCCN1CCCC1=O,0,0.3339741,7489 -204908,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc1,0,0.24535882,11211 -204922,O=C(NCc1cccc(F)c1)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.09821806,21394 -204926,CCOC(=O)C1CCCCN1C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.075336084,22635 -204931,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1Cc1ccccc1,0,0.4076287,5357 -204944,Cc1ccc(NS(=O)(=O)N2CCOCC2)c(C)c1,0,0.24153116,11408 -204956,Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1C,0,0.13737538,18550 -204961,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.16982694,16046 -205015,COCc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)o1,0,0.20688838,13436 -205018,CC(C)c1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1,0,0.18312046,15118 -205019,CC(C)CCN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.06455822,23034 -205050,O=C(C1CCC(=O)N(C2CC2)C1)N1CCC(Oc2cccc(F)c2)CC1,0,0.08482685,22207 -205059,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,0,0.15194774,17433 -205069,Cc1ccsc1C(=O)N1CCCC(N(C)Cc2ccccc2)C1,0,0.14687446,17846 -205078,CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07298495,22741 -205080,CCCN(CC1CCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.32867175,7665 -205109,Cc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1,0,0.10202487,21127 -205119,COc1ccccc1OCC(=O)NCC1CCCN(Cc2cnn(C(C)C)c2)C1,0,0.12534918,19427 -205146,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2csnn2)C1,0,0.26904544,10074 -205158,COCc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,0,0.13952912,18373 -205165,CC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.14627819,17889 -205214,C=CCOc1cccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)c1,0,0.14016351,18325 -205227,Cc1oc(-c2cc(F)ccc2F)nc1CN1CCC(C(=O)N2CCOCC2)CC1,0,0.13904,18413 -205247,CN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C,0,0.20865896,13317 -205250,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1,0,0.35207832,6892 -205256,COc1ccccc1OCc1cc(C(=O)N2CCCC(OCc3cccnc3)C2)no1,0,0.29301432,8999 -205258,Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.43359458,4745 -205264,O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1,0,0.17693661,15534 -205283,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1,0,0.56462926,2540 -205291,CCOc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1,0,0.1305525,19067 -205296,COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.23326454,11852 -205297,Cc1csc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.43459687,4716 -205308,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCCc1ccccc1,0,0.17593005,15597 -205319,CCc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1,0,0.08072995,22385 -205332,CC1CCCN(CCCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)C1,0,0.09061296,21875 -205344,COc1ccc(N2CCN(C(=O)CCCn3c(=O)c4cccn4c4cccnc43)CC2)cc1,0,0.2548771,10753 -205345,COc1cccc(CNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c1,0,0.2661882,10201 -205350,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.2215098,12538 -205358,Cc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c(C)c1,0,0.14689071,17844 -205363,O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccc(F)cc1,0,0.14956944,17623 -205367,COc1ccc(C(=O)C2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.17718515,15512 -205377,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCOCC2)cc1C,0,0.0899495,21925 -205383,CC(Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06052781,23147 -205406,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cccnc1,0,0.093256965,21703 -205410,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,0,0.1294245,19138 -205413,CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ncccn1,0,0.07539849,22630 -205418,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,0,0.23108084,11995 -205436,CCOc1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1OC,0,0.15599139,17109 -205437,CCCOc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.14155658,18224 -205440,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccccc1F,0,0.13697118,18583 -205444,CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.13094644,19035 -205447,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.41379234,5222 -205455,CCOc1ccccc1NC(=O)CSc1nnnn1C1CCCC1,0,0.121445276,19710 -205458,COc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.14697587,17836 -205472,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)c1,0,0.18053938,15295 -205482,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.13125652,19015 -205489,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.08603417,22137 -205520,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.085894294,22147 -205528,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1C,0,0.12854446,19194 -205548,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.14679247,17852 -205553,Cc1noc(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.41108286,5273 -205554,CCOc1cc(-c2noc(CCC(=O)NCC3CCCO3)n2)ccc1OC,0,0.08561367,22163 -205555,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.07859014,22473 -205558,Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCOCCOCCOCCOCC2)cc1,0,0.06077447,23141 -205563,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCC3)CC2)cc1,0,0.07455503,22673 -205570,Cc1occc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1,0,0.21851322,12731 -205613,CCOc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.09824303,21393 -205617,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.17130803,15931 -205620,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1C,0,0.15031862,17553 -205640,CCc1ccc(N2CC(C(=O)N3CCCC3)CC2=O)cc1,0,0.10300095,21056 -205653,O=C(CNC(=O)c1cccs1)OCc1c(F)cccc1Cl,0,0.13507143,18730 -205675,CN(C)c1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.11866839,19926 -205690,CCc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.5165405,3182 -205697,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1,0,0.11638239,20116 -205704,O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.12171515,19692 -205751,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.61855626,1898 -205752,COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1,0,0.49048427,3636 -205759,O=c1[nH]c(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.4549499,4303 -205761,CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1,0,0.16775818,16201 -205766,O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14461257,17998 -205772,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,0,0.105442554,20878 -205775,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(Cl)cc2)cn1,0,0.16649003,16296 -205801,CCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.15651533,17065 -205802,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1,0,0.31043342,8350 -205809,O=S(=O)(c1ccccc1)c1nc(Cc2ccccc2)oc1N1CCOCC1,0,0.30568066,8535 -205820,C=CCOc1ccc(C(=O)O)cc1Cl,0,0.20266773,13742 -205822,COc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1,1,0.77559525,554 -205832,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.09165643,21811 -205840,O=C(NCCN1CCOCC1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.08805867,22029 -205841,Cc1ccc(CN(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.10984102,20575 -205867,O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.3784891,6113 -205904,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1Cl,0,0.14953473,17626 -205906,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.1939949,14392 -205915,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(Cl)c1,0,0.33712205,7371 -205916,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCc2ccncc2)CCCCC1,0,0.1388938,18423 -205923,CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.07219757,22786 -205937,COc1cc(NC(=O)C/C(C)=N/NC(=O)c2ccccn2)c(OC)cc1Cl,0,0.24601702,11179 -205950,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.20299013,13717 -205955,O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.18831539,14774 -205963,O=C(Nc1nncs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.15120077,17492 -205966,CCOc1ccc2nc(SCC(=O)NC3CCCCC3)[nH]c2c1,0,0.2147384,12965 -205985,COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1cccs1,0,0.434445,4724 -206003,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.060574286,23145 -206019,O=S(=O)(NC1CCCCC1)c1cccs1,0,0.29630616,8879 -206052,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.19896016,14013 -206104,O=C(NC1CC2CCC1C2)c1ccco1,0,0.16977471,16052 -206108,O=C(COc1ccccc1Cl)NCCCNC(=O)c1cnccn1,0,0.10951514,20603 -206123,O=C(NCCN1CCNC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.09274871,21734 -206128,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1,0,0.2521285,10877 -206132,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.05377625,23269 -206134,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(NC(C)=O)cc1,0,0.21756476,12788 -206153,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.10287226,21064 -206158,O=C(NCCN1CCCC(O)C1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.3219426,7910 -206178,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,0,0.084668234,22218 -206198,CCc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.088553146,22001 -206211,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c(C)c1,0,0.46596387,4063 -206217,Cc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1,0,0.08598938,22143 -206221,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1,0,0.19042368,14625 -206240,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.13629858,18624 -206248,CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.21753177,12790 -206265,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1,0,0.12847494,19198 -206269,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.12130557,19724 -206274,CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccco1,0,0.110563025,20523 -206283,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1,0,0.13076806,19049 -206285,CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.19376354,14409 -206292,Cc1cccc(OCc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.09268862,21737 -206376,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)c(Cl)c1,0,0.1661526,16319 -206388,CCCn1c(C2CCCN2c2nc(C)cs2)nc2cc(Cl)c(Cl)cc21,0,0.52677035,3040 -206403,CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.06763401,22927 -206404,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)c1,0,0.13364911,18830 -206411,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.12611005,19357 -206412,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCCC1,0,0.16439344,16466 -206416,O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.1550766,17180 -206424,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1,0,0.13186893,18960 -206428,Cc1ccccc1C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.122301,19644 -206429,Cc1ccccc1C(=O)NC1CCN(CC(=O)N2CCCCC2C)CC1,0,0.14558701,17935 -206443,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1,0,0.49269086,3594 -206453,CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.21314305,13065 -206461,CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.21480212,12960 -206462,Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N,0,0.25879565,10554 -206465,CN(C)S(=O)(=O)c1ccc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.18003608,15326 -206467,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cccs1,0,0.3332277,7514 -206472,CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1,0,0.16273797,16594 -206478,Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.10028381,21259 -206484,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCNC(C)=O)n3C)cc1,0,0.20395114,13650 -206485,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.12353927,19563 -206494,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1C,0,0.4536475,4338 -206497,COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.16492814,16416 -206511,O=C(Cc1ccccc1)NN1CCCCC1,0,0.16281015,16588 -206512,O=C(OCc1ccccc1F)c1cnc(Cl)c(Cl)c1,0,0.37683582,6156 -206514,CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.1174436,20018 -206521,CCN1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1,0,0.08536198,22176 -206584,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccc(Cl)cc1,0,0.12740149,19269 -206597,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.37764922,6139 -206605,CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1CC)[C@H]23,0,0.14099437,18267 -206637,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.26770714,10131 -206647,O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.50488216,3352 -206650,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)c1,0,0.08492385,22199 -206653,COc1ccccc1CNC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.16059694,16748 -206683,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.28305334,9437 -206701,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.16490433,16421 -206715,CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.10547738,20875 -206727,COc1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.08464237,22220 -206732,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCC3)cc2)CC1,1,0.25329214,10833 -206737,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C,0,0.7826073,519 -206754,CCOc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OCC,0,0.34109443,7249 -206758,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.09352159,21687 -206766,Cc1ccccc1C(=O)c1cccn1CC(=O)NC1CCCC(C)C1C,0,0.18007638,15318 -206800,CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.09833337,21388 -206801,CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1,0,0.14325324,18101 -206826,COc1cccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c1,0,0.22118618,12563 -206830,COc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.29796556,8821 -206853,Cc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.19946924,13976 -206856,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1,0,0.3367586,7384 -206864,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.106943786,20775 -206880,O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCNCC2)CC1,0,0.14589415,17911 -206883,CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1,0,0.12986772,19112 -206890,COc1ccccc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1,0,0.44618443,4485 -206897,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O,0,0.17303367,15807 -206905,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.14519423,17959 -206912,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1F,0,0.10164895,21160 -206923,CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,0,0.48173437,3781 -206937,CN(C(=O)CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.10305899,21048 -206940,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.065138,23014 -206950,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2F)CC1,0,0.22891304,12100 -206961,Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.2555088,10722 -206964,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14465874,17991 -206990,CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.26965374,10040 -206997,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.1203919,19792 -207005,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.30461955,8576 -207008,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)c1,0,0.14935921,17639 -207012,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.18990442,14666 -207013,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.080428526,22400 -207017,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.18909386,14720 -207018,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1,0,0.20399019,13647 -207025,O=C(CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O)NCC1CCCO1,0,0.24037002,11465 -207027,CCCn1c(C(C)Nc2nc(C)cs2)nc2cc(Cl)c(Cl)cc21,0,0.69400835,1111 -207037,CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OC)ccc21,0,0.36033934,6641 -207069,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1,0,0.49379668,3566 -207074,Cc1ccc(CCNS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.21415493,13006 -207085,Cc1cc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C,0,0.34933716,6993 -207101,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.38046604,6061 -207110,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1,0,0.28217566,9470 -207139,Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)sc2n1,0,0.27131417,9967 -207154,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.18261525,15151 -207156,CC1CCCN(C(=O)CNS(=O)(=O)c2cccs2)C1,0,0.060078513,23160 -207176,O=S(=O)(NC1CCCCC1N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.44411004,4525 -207177,COc1cccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)c1,0,0.15824895,16927 -207184,Nc1ncnc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c12,0,0.53240293,2961 -207197,CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.2508976,10936 -207199,CCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.15054007,17544 -207224,O=C(O)CC/C(=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.108543724,20684 -207239,Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1C,0,0.1645874,16448 -207251,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CC(C)CC(C)C3)o2)cc1,0,0.18853962,14766 -207267,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N(C)c3ccccc3)ccc12,0,0.38379687,5968 -207280,Cc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1C,0,0.13980164,18358 -207288,COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1OC,0,0.6761839,1279 -207347,COC(=O)c1cc(S(=O)(=O)NCCc2sccc2C)c[nH]1,0,0.14924967,17646 -207352,CC1=C(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)SCCO1,0,0.25196445,10886 -207354,CSc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1,0,0.25237098,10868 -207356,CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)CC1,0,0.16499726,16411 -207362,COCCCN1C(=O)C2C(C(=O)Nc3cccc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.27980265,9577 -207367,Cc1nc2nc(SCC(=O)NCCCN3CCCCCC3)nn2c(C)c1Cc1ccccc1,0,0.1930012,14454 -207391,COc1ccccc1C(=O)NNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1,0,0.0442444,23384 -207410,CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1,0,0.32844508,7676 -207433,O=C(NC1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.4140413,5214 -207450,CC1CCN(CCCNC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.08066083,22390 -207476,CCC(C(=O)NCCC(C)C)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.19959526,13967 -207484,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.10040037,21251 -207504,Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.1518563,17439 -207505,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C,0,0.2164649,12860 -207506,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)n1C,0,0.19273737,14470 -207527,CCc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.123582065,19558 -207528,CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.14551012,17941 -207537,CN(C)c1ccc(CNS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.17440939,15706 -207546,CCOc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.11351572,20322 -207579,CCOc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.42396384,4962 -207585,O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)NCCc1ccc(Cl)cc1,0,0.19377221,14408 -207588,CC1CC(C)CN(CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.05164251,23302 -207589,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1Cl,0,0.32583907,7771 -207596,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.122027844,19662 -207599,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC(C)c3ccccc3)cc2NC1=O,0,0.11266584,20384 -207609,CC1Sc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O,0,0.24705552,11127 -207629,COc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.12547445,19414 -207647,COC(=O)c1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.29306242,8998 -207658,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc21,0,0.16271856,16597 -207677,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.51176596,3257 -207689,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCCC3)cc2c1C,0,0.32322046,7862 -207695,CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1,0,0.2290455,12092 -207708,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3Br)o2)cc1,0,0.40869588,5328 -207718,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)c1,0,0.3778005,6134 -207754,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3CC)ccc21,0,0.2255413,12309 -207787,COc1ccc(N2CCN(C(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1,0,0.23558085,11719 -207790,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCc1ccccc1,0,0.15153803,17465 -207795,COC(=O)c1ccccc1NC(=O)CCC(=O)N1CC(C)Oc2ccc(C)cc21,0,0.1969414,14159 -207796,CCOc1ccccc1CNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.15783401,16960 -207808,Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.059415597,23169 -207813,CCOc1ccc(S(=O)(=O)c2cn(C)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.37996626,6073 -207825,Cc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1C,0,0.1285051,19196 -207832,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.6456651,1613 -207843,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccs1,0,0.090606004,21880 -207876,CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.28067943,9529 -207879,CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.1515019,17470 -207886,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)cc1,0,0.49696863,3506 -207898,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.099791646,21286 -207913,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1,0,0.39071816,5793 -207917,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCC(Cc2ccccc2)CC1,0,0.1874513,14841 -207936,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.1855212,14982 -207941,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.21568435,12903 -207943,CC(=O)c1cc2c(cc1NC(=O)CN1Cc3ccccc3C1=O)OCO2,0,0.17225932,15860 -207948,CC1CCCCC1NC(=O)COCc1cc(-c2cccs2)on1,0,0.16582687,16346 -207954,CN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1,0,0.69317627,1123 -207969,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.19105732,14577 -208058,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.2596528,10513 -208060,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(F)c1,0,0.2306375,12017 -208066,CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1,0,0.39872107,5573 -208071,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.18701245,14883 -208084,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.23923007,11524 -208105,COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.16421944,16481 -208108,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2cccnc2)cs1,0,0.6026118,2070 -208112,COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1,0,0.2299298,12051 -208146,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,0,0.26565984,10228 -208160,O=C(CSc1nnc(-c2ccccc2)o1)N1CCCC1,0,0.12888172,19176 -208162,Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c(C)c1,0,0.09186869,21798 -208163,COc1cccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1,0,0.14554453,17940 -208169,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1,0,0.2011633,13847 -208172,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC,0,0.17804764,15461 -208178,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(CC)cc4)cc3c2=O)CC1,0,0.101226844,21192 -208197,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.11695936,20060 -208203,CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.13169767,18973 -208208,CCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.5210443,3123 -208217,Cc1ccc(CNC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)o1,0,0.13154748,18987 -208239,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.17471102,15684 -208244,COc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12,0,0.15600418,17106 -208245,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.12475252,19466 -208252,COc1cc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc(OC)c1,0,0.21366194,13032 -208269,CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1,0,0.11619647,20130 -208272,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.28454497,9365 -208289,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1,0,0.3463183,7081 -208290,CCOCCCN(C)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.10310816,21044 -208296,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN(Cc2ccccc2)C(C)C)C(=O)CO3)CC1,0,0.15600738,17105 -208297,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC,0,0.036260143,23432 -208303,O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.26772517,10129 -208327,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NC1CCCC1,0,0.15140311,17478 -208335,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,0,0.049107738,23337 -208338,COc1cccc(OC)c1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C,0,0.2104483,13212 -208347,COc1ccc2cc3cc(C(=O)NC4CC4)sc3nc2c1,0,0.6865258,1191 -208351,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCc1ccccc1,0,0.11525918,20209 -208376,COc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.11850783,19941 -208377,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(C)C,0,0.14134121,18240 -208385,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCC(C)CC3)o2)cc1,0,0.119251505,19882 -208389,CN(CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)CCc1ccccc1,0,0.19776818,14093 -208393,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.34769395,7034 -208411,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CCO)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.073705874,22707 -208412,CC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.066117056,22979 -208420,Cc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1C,1,0.72348845,897 -208437,CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NC1CCCCC1,0,0.095838875,21538 -208451,Nc1c(C(=O)N2CCOCC2)oc2ccccc12,0,0.13043043,19077 -208452,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.081545524,22351 -208458,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1,0,0.20524275,13558 -208467,Cc1ccn2c(=O)c(C(=O)NCCCN3CCCC3=O)c(O)nc2c1,0,0.14582266,17915 -208469,CC(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)c1ccccc1,0,0.23956122,11506 -208470,CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1,0,0.09540406,21562 -208474,CC(C)N(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1,0,0.34679067,7072 -208487,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.14292178,18125 -208503,COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)c1,0,0.16292192,16582 -208506,O=C(NCc1ccccc1F)C1CCCN(c2cnccn2)C1,0,0.2508652,10939 -208508,COc1ccc(N2CCN(C(=O)CCCNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1,0,0.105359815,20884 -208512,CC1CN(c2nc3ccccc3nc2SCC(=O)Nc2ccc(F)cc2)CC(C)O1,0,0.60805017,2009 -208518,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC)c(C)o2)c1,0,0.23223439,11918 -208545,O=C(Nc1cccc(F)c1)C1CCCN1C(=O)OCc1ccccc1,0,0.1436998,18064 -208576,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1,0,0.3094907,8386 -208584,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1)C(=O)c1cccnc1O2,0,0.23607315,11695 -208585,O=C(CC(=O)Nc1ccc(Cl)cc1)N/N=C\c1cccc(F)c1,0,0.3559274,6768 -208598,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.07701476,22552 -208623,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.07707405,22548 -208631,CC(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.16975503,16055 -208641,COc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.14315414,18110 -208645,Cc1ccccc1OC(C)C(=O)NCCCN1CCOCC1,0,0.11802354,19974 -208659,COc1cccc(-c2noc(CCCC(=O)NC3CCCC3)n2)c1,0,0.1033975,21022 -208661,CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1,0,0.22992004,12052 -208665,CC(=O)NCC1CCCN(C(=O)c2oc3c(F)cccc3c2C)C1,0,0.14990039,17589 -208686,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)c1C,0,0.3504422,6956 -208691,Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1,1,0.8559391,191 -208707,CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.1407069,18289 -208709,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1,0,0.11586285,20158 -208718,CCc1sc(C(=O)N2CCN(c3ncccn3)CC2)cc1Br,0,0.19546011,14279 -208719,COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1OC,0,0.05682825,23224 -208734,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1,0,0.13444944,18782 -208740,Cc1ccc2c(C)c(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)oc2c1C,0,0.15149021,17473 -208758,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(F)cc1,0,0.15919033,16858 -208763,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3cccc(C)c3)C2)c(C)c1,0,0.2134776,13043 -208764,CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCC3CCCC3)c2)CC1,0,0.13526861,18710 -208775,CC(C)c1nc2cc(C(=O)NC(C)c3cnn(C)c3)ccc2o1,0,0.22751546,12172 -208778,CCCc1ccc2oc(C(=O)NCCN3CCCC(C(N)=O)C3)c(C)c2c1,0,0.16775055,16204 -208787,COc1ccc2[nH]c(=O)c(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2c1,0,0.4591297,4207 -208790,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC1,0,0.16881295,16133 -208797,Nc1ncc(Br)cc1S(=O)(=O)NCCc1ccccc1,0,0.24063396,11455 -208812,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)n[nH]1,0,0.19410576,14380 -208819,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccoc2)cc1C,0,0.39682496,5618 -208820,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(CC)on2)C1,0,0.2542379,10785 -208822,COCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.14123227,18255 -208838,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccccc3F)C2)c(C)c1,0,0.15419516,17252 -208846,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccoc3C)C2)CC1,0,0.22728506,12186 -208864,Cc1ccc2c(C)c(C(=O)N(C)C(C)c3ccncn3)oc2c1C,0,0.452637,4357 -208866,O=C(NCCCn1cccn1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.08703639,22087 -208869,COc1cccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c1,0,0.254551,10769 -208924,CC1=C(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)OCCO1,0,0.408976,5323 -208970,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCC2)C1=O,0,0.09020129,21906 -208979,Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)cc1,0,0.19150975,14549 -208982,O=C(CCC(=O)N1CCOc2ccccc21)NC1CCCCCC1,0,0.10144215,21178 -208985,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1,0,0.17929567,15384 -209006,N=C1/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.7373776,786 -209010,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CN2CCOC2=O)C1,0,0.075159796,22641 -209026,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC(C)CCc2ccccc2)c(C)o1,0,0.28517568,9332 -209032,COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2c1=O,0,0.337787,7344 -209042,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.18714476,14867 -209061,CN(Cc1ccon1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.110544994,20524 -209068,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)Cc3ccccc3)c21,0,0.25907883,10541 -209074,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(F)c1,0,0.4996925,3440 -209088,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1,0,0.2759979,9752 -209099,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,1,0.27695027,9714 -209102,CCOc1nc2cnccc2n(CC(=O)Nc2cccc(C)c2C)c1=O,0,0.29043487,9107 -209103,O=C(O)CCSSCCC(=O)O,0,0.1376103,18529 -209113,COc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.17439209,15710 -209126,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C(C)=O)cc4)ncn3n2)cc1,0,0.3483724,7014 -209131,CCC(Oc1ccc(Cl)cc1)C(=O)NC1CCCC1,0,0.20134795,13832 -209135,O=C(CC(=O)N/N=C/c1c(Cl)cccc1Cl)NCc1cccnc1,0,0.18419044,15051 -209167,O=C(CN1CCCC1=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.12392986,19528 -209188,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)c1,0,0.12313794,19593 -209194,COc1ccc(CCNC(=O)c2cc(COc3c(C)cccc3C)on2)c(OC)c1,0,0.5892326,2250 -209208,O=C(c1cc(COc2c(F)cccc2F)on1)N1C[C@H]2CC[C@H]1C2,0,0.20070878,13884 -209240,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.20634863,13471 -209264,CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.29111302,9079 -209277,Cc1ccc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc1C,0,0.3516362,6915 -209290,O=C(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1,0,0.15026143,17557 -209326,COc1ccc(-n2c(SC(C)C(=O)N3CCOCC3)nc3ccccc3c2=O)cc1,0,0.15766202,16975 -209352,COc1ccc(C(=O)NCCc2ccccc2F)cc1OC1CCN(C(C)=O)CC1,0,0.09071269,21869 -209353,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1,0,0.07951814,22437 -209392,CCN1C(=O)CC(NC2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O,0,0.088980116,21977 -209393,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.13549584,18687 -209400,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.11723457,20029 -209406,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.19558457,14260 -209411,Cn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.14012085,18330 -209422,CN(C(=O)c1cc(COc2c(F)cccc2F)on1)C1CCOC1,0,0.20571047,13520 -209427,CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)s1,0,0.45581344,4284 -209435,COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.19280025,14468 -209470,CCOC(CCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)OCC,0,0.15233459,17398 -209478,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCCCC1,0,0.16831526,16165 -209497,Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1,0,0.35434273,6821 -209500,Cc1cccc2sc(NC(=O)CSc3nnnn3C)nc12,0,0.34319282,7186 -209508,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cs1,0,0.26611346,10205 -209545,CC(=O)NCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.07121514,22814 -209557,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.22057311,12595 -209566,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.45149377,4385 -209576,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccc(OC)o2)cc1,0,0.2988501,8796 -209580,O=C(c1ccccc1)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.10211234,21119 -209595,O=C(c1cc2cc(Br)ccc2o1)N1CCN(c2ccccc2)CC1,0,0.45418304,4326 -209603,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c(OC)c1,0,0.21205428,13133 -209609,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.17918873,15392 -209622,CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1,0,0.16601664,16326 -209640,CC(C)C[C@@H](CO)N1CCN(C)CCC1=O,0,0.1394333,18384 -209645,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.14084518,18276 -209668,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCCCC1,0,0.12213501,19657 -209705,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.185741,14962 -209710,O=C(NC(=S)Nc1cccnc1Cl)c1ccc(Cl)cc1,0,0.40077844,5530 -209716,O=C(Nc1cc(Cl)ccc1Cl)c1cc(-c2ccco2)on1,0,0.63062394,1787 -209724,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.5070166,3324 -209729,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Br)cc2)on1,0,0.60107243,2092 -209739,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1Cl,0,0.21162324,13153 -209768,CN(C(=O)c1ccc(Br)o1)C1CCCCC1,0,0.13352726,18841 -209769,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1Cl,0,0.29467747,8943 -209787,CCOc1ccc(CCNC(=O)COC(=O)CCC(=O)c2cccs2)cc1OCC,0,0.06135175,23125 -209790,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)ccc21,0,0.120415136,19789 -209793,CCC(C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.07697533,22556 -209794,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC3CCCO3)cc2)c1C,0,0.18229903,15169 -209801,COCCN(C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.312692,8254 -209816,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.39820835,5587 -209831,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1,0,0.17022943,16009 -209834,COc1ccccc1C(=O)NC(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.1494509,17632 -209835,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)c1C,0,0.1648789,16423 -209846,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccccc2)CC1,0,0.08977473,21935 -209854,O=C(c1ccc(Br)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.24514918,11219 -209883,CC1CN(C(=O)c2cccc(Oc3ccccc3)c2)CC(C)O1,0,0.22367726,12405 -209891,CCC1Oc2ccccc2N(CC(=O)NCCN2CCCC2)C1=O,0,0.10818435,20705 -209895,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3OC)CC2)cc1,0,0.08371862,22265 -209898,COc1ccccc1CNC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.073737815,22704 -209903,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1C,0,0.124292746,19503 -209908,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.6939732,1113 -209935,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1,0,0.11427387,20270 -209960,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.36993274,6358 -209993,Cc1cc(=O)oc2cc(OCC(=O)N(C)C3CCS(=O)(=O)C3)c(Cl)cc12,0,0.23315223,11860 -210001,COc1ccc(CCNC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.04404138,23387 -210005,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)Nc3ccc(N4CCC(C)CC4)cc3)ccc12,0,0.31120175,8314 -210006,CCC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14640504,17884 -210009,COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.06163236,23115 -210015,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4Cc5ccccc5C[C@H]4C(=O)O)ccc3C2=O)c1,0,0.6412931,1658 -210016,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1,0,0.28715292,9253 -210024,CCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.2205522,12596 -210032,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1,0,0.1071109,20765 -210040,O=S(=O)(Nc1nc2ccccc2s1)c1cc(F)ccc1F,0,0.5647602,2538 -210049,CC(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.16559476,16364 -210064,CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.24840288,11067 -210073,Cn1cnnc1SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.117947124,19977 -210092,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1,0,0.11671152,20088 -210112,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.106254876,20822 -210122,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.12933858,19143 -210168,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1,0,0.6809099,1241 -210170,O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(F)cc1,0,0.44315165,4545 -210173,CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCC2)c1,0,0.09641848,21502 -210181,Cc1cc(C(=O)NNC(=O)/C=C/c2ccccc2Cl)c(C)o1,0,0.66372955,1411 -210184,CCC(CC)c1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.0769266,22560 -210190,CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14105923,18260 -210196,O=C(Nc1ccc(F)cc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.12141972,19713 -210203,CCC(C)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.12157161,19700 -210206,O=C1CCCN1CCCNS(=O)(=O)c1ccccc1,0,0.07236619,22774 -210210,Cc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.13221985,18933 -210212,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccccc1,0,0.12380227,19538 -210215,O=C(Cn1ccc(C(F)(F)F)n1)NNC(=O)c1cccnc1,0,0.065394476,23003 -210225,Cc1cccc(/C(N)=N/OC(=O)CCCc2ccccc2)c1,0,0.2313183,11980 -210236,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.20918433,13290 -210298,CCCCS(=O)(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.13315049,18869 -210307,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.14222734,18171 -210308,COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.15348494,17307 -210331,Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)on2)ccc1[N+](=O)[O-],0,0.34619278,7085 -210360,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.24247408,11348 -210384,O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)Nc1ccc2c(c1)OCO2,0,0.19258827,14483 -210394,CCc1c(C)sc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1C(=O)OC,0,0.27237165,9914 -210401,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Br,0,0.13850182,18457 -210419,O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)C(=O)NCc1ccccc1,0,0.27047634,10003 -210430,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(F)cc1,0,0.21092103,13188 -210439,Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.16244209,16614 -210447,Cc1ccc(F)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.64689136,1600 -210448,Cc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccccc3)nc2c1,0,0.4970816,3499 -210451,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.16699032,16254 -210456,Cc1cccc([N+](=O)[O-])c1,0,0.23289105,11881 -210459,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1Cl,0,0.18482085,15023 -210464,Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.24559893,11197 -210465,CC1CCc2sc(C(=O)NC(C)C3CCCO3)cc2C1,0,0.23190306,11942 -210469,Cc1cc(C)cc(OCc2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.11593757,20149 -210481,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.071774445,22796 -210483,COc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.094021104,21658 -210484,Cn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1,0,0.08712121,22084 -210488,O=S(=O)(NC1CCCC1)c1cc(F)ccc1F,0,0.16879645,16135 -210489,CCn1ncc(S(=O)(=O)NCc2ccco2)c1C,0,0.09176364,21803 -210490,Cn1ncc(Cl)c1C(=O)N1CCCCC1,0,0.13784067,18505 -210501,Cc1cccc(C(C)C)c1NS(=O)(=O)c1cn(C)nc1C,0,0.2620895,10396 -210543,O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCOCC1,0,0.05909619,23173 -210544,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1cccnc1,0,0.13189754,18958 -210565,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)nc2c1CCC2,0,0.14160658,18220 -210568,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.10138224,21181 -210569,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCCC1,0,0.10195265,21132 -210570,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1C(F)(F)F,0,0.33293566,7520 -210579,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1ccncc1,0,0.2199554,12639 -210590,COc1ccc(C(C)C)cc1S(=O)(=O)NC1CCCC1,0,0.25446644,10774 -210597,CCOC(=O)c1cc(C)sc1NC(=O)CSc1nccn1C,0,0.14732619,17806 -210603,Cc1ccccc1CC(=O)Nc1sc(C(C)C)cc1C(=O)N1CCOCC1,0,0.16121973,16700 -210606,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.08412976,22246 -210609,Cn1nccc1C(=O)N1CCOCC1,0,0.061326746,23127 -210613,Cc1cc(Cl)ccc1OC(C)C(=O)NC(C)C1CCCO1,0,0.2208415,12579 -210625,CCCn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.10636899,20812 -210626,O=C(NCC1CCCO1)c1cccc(Oc2ccccc2)c1,0,0.18414982,15056 -210640,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.20255907,13747 -210646,CCn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1,0,0.13069573,19055 -210648,Cc1ccc2nc(NS(=O)(=O)c3cn(C)nc3C)sc2c1,0,0.39519957,5668 -210652,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.117807776,19983 -210670,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C(=O)Nc1ccccc1,0,0.26835915,10101 -210675,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nccs1,0,0.16768916,16207 -210690,Cc1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1,0,0.29531264,8919 -210698,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c(OC)c1OC,0,0.13271289,18894 -210730,CCC(C)c1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O,0,0.11358792,20315 -210738,CCC(C)N(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.08606397,22133 -210744,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.14706805,17830 -210770,CC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.23872909,11543 -210776,CCc1c(C)sc(NC(=O)Cc2ccccc2C)c1C(=O)N1CCOCC1,0,0.4042505,5450 -210791,O=C(c1ccccc1N1CCOCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.20453286,13606 -210807,CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.10954746,20601 -210824,CC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.10975823,20581 -210841,CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1,0,0.33640826,7404 -210845,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccc(O)c3)C2=O)cc1,0,0.4403112,4600 -210855,CN1CCN(C(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)CC1,0,0.10887462,20653 -210879,COc1ccccc1CCNC(=O)CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.041925754,23397 -210890,O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1,0,0.3334317,7505 -210896,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1,0,0.26045895,10475 -210905,COC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)N=C1C,0,0.67837536,1260 -210908,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.35881498,6686 -210913,COc1cc2c(cc1O)CCN(C(=O)CSc1nncn1C)[C@@H]2C,0,0.18800525,14798 -210914,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cc2ccccc2o1,0,0.7886138,488 -210939,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(F)cc1,0,0.13179643,18965 -210941,CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.23524661,11741 -210960,O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccco1,0,0.13948981,18378 -210969,COc1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.0877549,22048 -210970,C/C(=N/NC(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.14900053,17673 -210971,C/C(=N/NC(=O)CNC(=O)COc1ccccc1)c1ccc(Cl)cc1,0,0.18531828,14993 -210976,COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1,0,0.42815396,4879 -210989,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1)c1cccc(Br)c1,0,0.58110607,2355 -210997,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CN1CCOCC1,0,0.30471265,8574 -211002,CCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O,0,0.53772444,2878 -211015,Cc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3sccc3n12,0,0.22633971,12258 -211061,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c(OC)c1,0,0.31621522,8103 -211076,O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.2363111,11679 -211087,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccccc2F)o1,0,0.36537704,6498 -211096,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.23072487,12011 -211100,CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.052260537,23290 -211104,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1,0,0.3116739,8297 -211119,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)N1CCOCC1,0,0.12869085,19188 -211128,O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1Cl,0,0.1239628,19524 -211134,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.13085566,19044 -211167,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1,0,0.13514054,18722 -211172,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.4089366,5324 -211173,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.19754808,14105 -211181,CC(OC(=O)c1ccccc1NCCO)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.18346016,15094 -211192,Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.16211182,16637 -211193,COc1ccccc1C(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.119800374,19841 -211205,COc1ccc(NC2CCCN(C(=O)c3ccc(C)nc3)C2)cc1,0,0.18151075,15220 -211215,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1,0,0.12450253,19487 -211228,COc1ccc2oc(C(=O)N3CCN(c4ncccn4)CC3)c(C)c2c1,0,0.406376,5390 -211234,O=C(NNC(=O)c1ccccc1Br)c1ccc2nc[nH]c2c1,0,0.25029662,10971 -211236,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C,0,0.266836,10170 -211254,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1ccc(F)cc1,0,0.06412926,23054 -211269,CSCC(C)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.10905185,20637 -211276,COc1cccc(OCc2cc(C(=O)N3CCN(C4CCCC4)CC3)no2)c1,0,0.26760733,10133 -211291,CCc1nnc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1,0,0.09916517,21327 -211312,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.069822595,22859 -211313,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnccn1,0,0.15830448,16925 -211315,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2ccccn2)CC1,0,0.10810686,20709 -211328,CCCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C,0,0.21889459,12701 -211336,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.09142574,21825 -211338,COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.28387347,9397 -211363,COc1ccc(NC(=O)CN(C)C(C)C(=O)NC(=O)NC2CCCCC2)cc1,0,0.106148526,20834 -211365,Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.50226855,3393 -211366,COc1ccc(NC(=O)COc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.12989715,19111 -211385,O=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2ccc(CO)o2)C1,0,0.3680487,6417 -211391,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccn1,0,0.20301163,13715 -211415,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccs2)c(OC)c1,0,0.10047597,21247 -211431,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC(C)O1,0,0.16177097,16664 -211461,CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1O,0,0.19452357,14347 -211468,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.15986194,16806 -211480,COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1,0,0.3602357,6647 -211489,Cc1ccnc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.113551706,20317 -211493,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC,0,0.32086104,7955 -211529,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCSc2ccccc21,0,0.198574,14038 -211534,CCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11385529,20299 -211545,COc1cccc(OCc2cc(C(=O)N(C)CCC3CCCCO3)no2)c1,0,0.24910225,11030 -211567,COc1cccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1,0,0.1753368,15640 -211580,O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)cc1)N1CCCC1,0,0.33732423,7364 -211583,Cc1ccc(NC2CCCN(C(=O)c3cn4cccc(C)c4n3)C2)cc1C,0,0.40143734,5506 -211584,Cc1cnc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)[nH]1,0,0.13636272,18619 -211586,O=C(c1ccc(OC2CCN(CCO)CC2)cc1)N1CCCC1,0,0.15744351,16996 -211599,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1COc2ccccc2O1,0,0.12624086,19349 -211602,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.07042525,22841 -211603,O=C(COC(=O)C1=COCCO1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06401584,23057 -211607,COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1OC,0,0.24711554,11123 -211610,O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.099715374,21289 -211623,CCCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.11520519,20214 -211632,COc1ccc(OCc2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c(Cl)c1,0,0.32775417,7695 -211637,COc1ccc(CCN2CC(C(=O)NCCN3CCCC3=O)CCC2=O)cc1,0,0.09716757,21452 -211638,CC(C)c1ccc(NC2CCCN(C(=O)c3cscn3)C2)cc1,0,0.21369928,13030 -211641,COc1cccc(CN2CC(C(=O)NCCn3ccc(C)n3)CCC2=O)c1,0,0.07205664,22788 -211643,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cnn(C)c3)CC2)cc1,0,0.14292498,18124 -211658,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCC(Oc2ccccc2Cl)CC1,0,0.09659811,21493 -211676,Cc1ccc(NC2CCCN(C(=O)c3cn(C)c4ccccc34)C2)cc1C,0,0.47133482,3956 -211681,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)no1,0,0.57675856,2402 -211702,COC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.07632481,22588 -211714,COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C,0,0.5919141,2220 -211739,COCC1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.3053516,8542 -211742,COc1ccc(CCN2CCCC(CN(C)C(=O)c3ccoc3C)C2)cc1,0,0.20705074,13424 -211756,NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-],0,0.6844817,1206 -211765,COc1ccc(-c2cn(CCC(=O)NCc3ccc(C)cc3)c(-c3ccncc3)n2)cc1,0,0.5419934,2818 -211766,CCCNC(=O)CCn1cc(-c2ccc(OC)cc2)nc1-c1ccncc1,0,0.2061007,13491 -211769,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1,0,0.7998853,429 -211774,CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.19595784,14237 -211776,COCCN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08070918,22386 -211804,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OCC,0,0.17624165,15578 -211814,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)s1,0,0.08853763,22002 -211818,O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(OCCO)cc2)CC1,0,0.332004,7558 -211819,O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCC1,0,0.3334736,7504 -211823,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CN2CCCC2=O)C1,0,0.10741188,20748 -211857,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.20308813,13708 -211863,CC(C)CN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.2234614,12422 -211874,CC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)c1ccccc1,0,0.20810364,13353 -211875,Cc1sc2nc(CSC(C)C(=O)N3CCOCC3)[nH]c(=O)c2c1C,0,0.17131282,15930 -211891,CN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1,0,0.12899406,19165 -211893,COc1ccc(CCNC(=O)c2oc3ccc(OC)cc3c2C)cc1,0,0.46640453,4054 -211899,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2Cl)NC(=O)NC1C,0,0.33237424,7546 -211908,Cc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1,0,0.13920668,18403 -211916,COCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)o1,0,0.30389318,8610 -211918,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08526153,22182 -211932,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1,0,0.1419208,18197 -211943,O=C(c1cccc(Cl)c1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.09331946,21697 -211960,CC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)OCCO1,0,0.11329309,20329 -211977,CCN(Cc1ccncc1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.09512065,21585 -211984,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.10162746,21165 -211987,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.16857058,16147 -212003,Cc1ccccc1CC1(CO)CCCN(C(=O)CCN2CCCO2)C1,0,0.14388636,18052 -212024,CCCCc1nc2cc(C(=O)NCc3cc(C)n(C)n3)ccc2o1,0,0.19675918,14172 -212025,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2ccncc2)cc1,0,0.1700194,16028 -212026,CSCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.11684152,20075 -212028,CSCC(C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.07952831,22436 -212033,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.25909728,10539 -212035,COCC1CCCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1,0,0.29034844,9111 -212045,COCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.09992875,21274 -212046,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCc2ccccn2)C1,0,0.099867016,21278 -212054,Cc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)o1,0,0.11169147,20450 -212064,O=C(NCC1COCCO1)c1cc(COc2ccc(F)cc2F)on1,0,0.23792599,11585 -212065,CN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.2565142,10678 -212068,Cc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4Cl)C3)no2)cc1C,0,0.6117833,1973 -212091,Cc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)o1,0,0.22597773,12275 -212120,COc1ccc(OCc2cc(C(=O)NCC(C)Oc3cccnc3)no2)c(Cl)c1,0,0.31562558,8133 -212131,COc1ccccc1CCc1nnc(CCC(=O)NCC2CCCO2)o1,0,0.06604245,22982 -212146,Cc1ccc(C)c(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)c1,0,0.28318962,9427 -212165,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CN2CCOC2=O)C1,0,0.08490654,22201 -212175,COc1cccc(CN2CC(C(=O)NCCOc3ccccc3)CCC2=O)c1,0,0.10237171,21101 -212182,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.07566856,22617 -212190,Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,0,0.2422664,11355 -212200,COc1ccc(NC2CCCN(C(=O)C3(C)CCCCC3)C2)cc1,0,0.19454883,14345 -212209,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccco2)C1,0,0.11202108,20428 -212222,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.08924143,21965 -212230,O=C(c1ccccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.12922893,19150 -212286,COc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.4822951,3771 -212287,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)C3CCCCC3)=C2)cc1,0,0.20876381,13313 -212297,CCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C,0,0.15787204,16957 -212304,Cc1cc(Cl)c2oc(C(=O)NCCN3CCOC3=O)c(C)c2c1,0,0.32464615,7816 -212322,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccccc1,0,0.20408836,13644 -212327,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O,0,0.31981725,7989 -212345,COc1ccc(NC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1,0,0.61918515,1892 -212350,O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.14979722,17598 -212359,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(Oc2cccnc2)CC1,0,0.35369357,6850 -212361,COc1cc(F)ccc1CN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.16906574,16111 -212385,Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c(C)c1,0,0.41695186,5148 -212389,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.31042108,8351 -212398,Cc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.18986309,14670 -212403,COC(=O)c1ccc(COC(=O)CNC(=O)c2cccs2)cc1,0,0.13265802,18897 -212407,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCC2=O)C1,0,0.06924866,22874 -212413,O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.1733536,15783 -212428,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1,0,0.4146804,5198 -212435,Cc1cccc(C(C)C)c1NC(=O)c1c(-c2ccccc2)noc1C,0,0.35101768,6931 -212441,COc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1,0,0.0965452,21496 -212448,COc1cc(C(=O)N2CCCCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.11798653,19976 -212451,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCN2CCCC2=O)C1,0,0.09925502,21322 -212465,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.46031058,4173 -212476,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(=O)ccc2c1,0,0.25779232,10599 -212485,COc1ccc(OC)c(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.1357374,18667 -212489,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N(C)C)cc1,0,0.65994716,1451 -212499,COc1ccc(CNC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.2571465,10641 -212509,CCc1ccc2nc(C)cc(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)c2c1,0,0.39328656,5721 -212514,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC1,0,0.28894338,9171 -212535,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1,0,0.24428363,11271 -212544,Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)o2)o1,0,0.16675626,16273 -212563,O=C(NC(=S)Nc1cccc(Cl)c1Cl)C1CC1,0,0.2594917,10522 -212565,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.46461278,4085 -212571,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1ccco1,0,0.17561738,15620 -212578,CC(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.18367274,15077 -212585,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccsc3)C2)CC1,0,0.17946154,15375 -212591,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cccnc2C)C1,0,0.19668795,14178 -212610,CN(Cc1nccs1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.16659045,16288 -212612,COC1CCCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1,0,0.10622816,20823 -212635,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.16270047,16599 -212648,Cc1cccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)c1,0,0.3492197,6996 -212658,COCCCC1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.08160806,22347 -212668,COC(=O)c1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.41098398,5274 -212686,C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.116804846,20079 -212690,COc1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,0,0.09088409,21858 -212691,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)nc(C)n1,0,0.60747635,2021 -212699,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCCCCC1,0,0.17956558,15365 -212704,CC(C(=O)NC1CCCC1)N1C(=O)c2cccc3cccc1c23,0,0.23726144,11622 -212705,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.13958849,18371 -212706,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(Br)cc1,0,0.10810716,20708 -212719,COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(F)c1,0,0.25064158,10951 -212720,Cc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCC1CCOCC1,0,0.116549104,20104 -212721,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(C)c1C,0,0.13446687,18779 -212724,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.06851391,22895 -212737,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.13647403,18609 -212739,COc1cc(/C=N/NC(=O)CNC(=O)c2ccncc2)ccc1O,0,0.1349382,18742 -212740,COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1,0,0.72167,908 -212749,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCCO2)C1,0,0.13309821,18874 -212750,O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.11137774,20470 -212755,COCCN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.2869417,9269 -212756,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)CC1,0,0.06523204,23011 -212760,Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)s1,0,0.574629,2429 -212772,COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1,0,0.7182212,941 -212777,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccs1,0,0.25026044,10973 -212778,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.22378716,12399 -212779,CN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.25085622,10940 -212786,CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1,0,0.14173871,18209 -212789,Cc1ccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.23052281,12023 -212792,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(N4CCCCC4)cc3)ccc12,0,0.3649953,6509 -212796,CN(Cc1nc2ccccc2n1C)C(=O)c1ccco1,0,0.20585112,13511 -212808,CC12CCC(=O)N1C(C(=O)Nc1nnc(SCc3ccccc3F)s1)CS2,0,0.08686633,22100 -212815,CC(=O)c1sc2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2c1C,0,0.2997809,8762 -212840,Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCCN1CCOCC1,0,0.84217316,234 -212843,CN(CCC1CCOCC1)C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.1234195,19572 -212848,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.44128865,4575 -212854,Cn1nccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.11504118,20221 -212882,CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.5207019,3126 -212897,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1,0,0.09657463,21494 -212901,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CC1OC(=O)c2ccccc21,0,0.1675612,16218 -212904,Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1,0,0.35404453,6836 -212909,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.14715585,17821 -212911,CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)c(=O)[nH]c1=O,0,0.0419572,23396 -212912,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.13868715,18443 -212923,Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.1364657,18610 -212948,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)c1,0,0.18513457,15005 -212951,CCC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCCC1,0,0.2770677,9709 -212956,CCOc1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.110396266,20539 -212968,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.13260257,18901 -212983,Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1,0,0.095492184,21557 -212996,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1,0,0.041757192,23399 -212999,COc1cccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.084583424,22224 -213003,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.10954996,20600 -213005,Cc1cnc(C(=O)OCC(=O)c2ccc(F)cc2)cn1,0,0.15498301,17187 -213006,CC(OC(=O)Cc1ccc(Br)cc1)C(=O)NC1CCCCC1C,0,0.16146177,16685 -213013,Cc1cccc2sc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)nc12,0,0.21275777,13092 -213018,CC1CCN(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.048259936,23348 -213021,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.13362955,18832 -213023,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11369998,20308 -213065,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1cccc(Cl)c1,1,0.48770058,3680 -213074,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.8629767,174 -213084,O=C(NC1CCC(O)CC1)c1cccnc1Sc1ccccc1Cl,0,0.28718466,9249 -213094,O=C(NCCC(=O)N1CCCCC1)c1ccc(Br)cc1,0,0.10114212,21205 -213123,Cc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.21260116,13095 -213126,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.23462453,11777 -213135,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1ccccc1F,0,0.22406279,12379 -213161,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2,0,0.45892644,4211 -213164,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1cccnc1,0,0.2710407,9979 -213174,CC(C)c1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.35443294,6816 -213197,COc1ccc(CCNC(=O)c2c(C)nn(CC(C)C)c2Cl)cc1,0,0.2795191,9593 -213203,O=C(CCc1c[nH]c2ccccc12)Nc1ncccc1O,0,0.288231,9205 -213206,CC(=O)Nc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.19123085,14567 -213207,O=C(NC1CCSc2ccccc21)c1ccccc1F,0,0.26989836,10027 -213214,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2,0,0.4336863,4740 -213229,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1,0,0.12838529,19203 -213234,Cc1cccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(=O)[nH]c12,0,0.31513998,8150 -213242,CCCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.1081717,20706 -213250,COc1ccc(Cl)cc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1OC,0,0.17331648,15784 -213252,CCOc1ccc(NC(=O)CN(C)C(=O)CCc2ccccc2Cl)cc1OCC,0,0.18518108,15002 -213267,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.24124986,11421 -213268,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)s1,0,0.2076201,13391 -213277,O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1,1,0.6090892,2004 -213289,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cc(C)ccc3nc21,0,0.66063297,1443 -213290,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cccc(C)c3nc21,0,0.7116526,979 -213328,COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC,0,0.27842388,9647 -213337,Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.2379252,11586 -213355,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccc(Cl)cc1,0,0.2649187,10263 -213357,O=C(COc1ccc2ccc(=O)oc2c1)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.26634422,10191 -213388,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C,0,0.3239926,7840 -213402,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc12,0,0.31787497,8051 -213411,COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCO2,0,0.11335883,20327 -213425,CC(C)C[C@@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.1946024,14342 -213427,CCc1c(C)c2ccc(OCC(=O)NCC3CCC(C(=O)O)CC3)c(C)c2oc1=O,0,0.12576942,19381 -213436,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCC1,0,0.12552787,19409 -213465,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1)c1ccco1,0,0.4541479,4328 -213471,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(NC(C)=O)c1,0,0.18229893,15170 -213496,CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.096620455,21492 -213501,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.44988742,4410 -213506,CC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCC1CCC(C(=O)O)CC1,0,0.3956845,5650 -213512,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1Cl,0,0.27019012,10016 -213515,CC(C)[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.13507432,18728 -213543,C=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.21882299,12708 -213544,O=C(c1ccccc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.1168478,20074 -213550,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.10226968,21112 -213560,Cc1cc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2c3c(c(=O)oc2c1)CCC3,0,0.30379072,8613 -213576,O=C(CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.2040975,13643 -213588,O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCC1,0,0.28029984,9548 -213609,COc1ccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc1OC,0,0.2820074,9476 -213613,COc1ccc(/C=C/C(=O)NC(=S)N2CCCC(C(N)=O)C2)cc1,0,0.13701017,18578 -213624,Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)c(C)c(=O)oc2c1,0,0.17175335,15902 -213626,COc1ccccc1C(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21,0,0.2708019,9990 -213632,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1,0,0.5872619,2286 -213645,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Br)cc1,0,0.37308973,6260 -213678,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1OC,0,0.23355526,11829 -213688,Cc1cc(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.13264643,18898 -213695,Cc1c(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.3034786,8628 -213701,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)cc1,0,0.19635513,14208 -213702,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.15013823,17568 -213704,COCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21,0,0.94915533,15 -213723,CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cnccn1,0,0.14443395,18007 -213730,Nn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccco1,0,0.15391056,17277 -213733,O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,1,0.47221294,3941 -213758,Cc1c(OCC(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2259364,12278 -213761,CCCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.1358593,18658 -213781,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c(Cl)c1,0,0.7614057,637 -213789,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.06529036,23005 -213800,CCOc1ccc(CCNC(=O)C2CSC3(C)CCC(=O)N23)cc1OCC,0,0.08480388,22208 -213839,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(O)c2)no1,0,0.4437799,4534 -213857,CCCc1nnc(NC(=O)CCC(=O)NCc2ccc(Cl)cc2Cl)s1,0,0.16929719,16097 -213859,CC(=O)Nc1ccc(C(=O)N(C2=NC(C)CS2)c2ccc(Cl)cc2)cc1,1,0.38170463,6029 -213866,CSc1ncccc1C(=O)Nc1ccncc1,0,0.1893642,14700 -213874,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.082328916,22310 -213884,COCCN(C(=O)CSCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25285777,10848 -213888,CCC(C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.20952307,13275 -213901,O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccn1,0,0.117655665,20001 -213902,Cc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.21138886,13164 -213905,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCc1ccccn1,0,0.26713097,10155 -213919,CCCc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.087918065,22037 -213929,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1,0,0.16403061,16498 -213930,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.09643661,21500 -213937,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3OCC)nnn2-c2nonc2N)cc1,0,0.6640787,1409 -213977,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3,0,0.27582118,9767 -213987,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.577058,2395 -213999,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.07875777,22468 -214002,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccccc1,0,0.140501,18306 -214010,COc1ccccc1-c1noc2ncnc(Nc3ccc4c(c3)OCO4)c12,0,0.6732808,1313 -214069,O=C(NCC(=O)N1CCCCC1)c1ccc2ccccc2c1,0,0.17353666,15772 -214075,CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1,0,0.45352837,4340 -214077,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)c1,0,0.4341332,4729 -214111,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NC(C)c3ccccc3)CC2=O)cc1,0,0.18218827,15180 -214119,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N23)cc1,0,0.45048267,4399 -214124,CCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.19615932,14223 -214130,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.1679867,16182 -214142,COc1ccc(CN2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.17165792,15907 -214171,CC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.10704459,20770 -214195,CC(Sc1n[nH]c(N)n1)C(=O)NC1CCCCC1C,0,0.15512717,17174 -214196,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.095907174,21532 -214205,O=C(N/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O)c1ccccc1,0,0.41419563,5210 -214218,Cc1cc(OCC(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.2075527,13396 -214225,CC1(C)CC(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC(C)(C)N1,0,0.4332744,4752 -214230,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.36093113,6620 -214238,Cc1cc(OCC(=O)NCCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.18307258,15123 -214292,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.14243044,18155 -214301,C/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2,0,0.15272169,17368 -214305,CC(NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.12811707,19218 -214308,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(F)c(F)c1,0,0.07519927,22639 -214312,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(F)cc1)c1cc2ccccc2o1,0,0.51554585,3204 -214319,COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1,0,0.07978944,22427 -214328,CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1,0,0.60136867,2085 -214332,COc1ccccc1Oc1ccc(N2CC(C(=O)OCC(=O)c3ccccc3)CC2=O)cc1,0,0.13995795,18342 -214335,CN(C(=S)NC(=O)c1ccc(Cl)cc1)C1CCCCC1,0,0.2528349,10849 -214347,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)nc12,0,0.6203645,1884 -214350,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.1789094,15406 -214351,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1,0,0.4566277,4261 -214360,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.24412973,11279 -214367,Cc1cccc(NC(=S)NC(=O)c2ccco2)c1C,0,0.27320838,9883 -214369,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c(OC)c1OC,0,0.3897259,5821 -214375,CCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.33342624,7506 -214379,O=C(N/N=C/c1cccnc1)c1ccc2ccccc2c1O,0,0.61656743,1918 -214401,Cc1ccc2c(Cl)c(C(=O)NC3CC3)sc2c1,0,0.37976205,6079 -214402,O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)Nc1ccccc1,0,0.51076,3268 -214409,Cc1ccccc1NC(=S)NNC(=O)c1ccco1,0,0.22398396,12384 -214427,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)no1,0,0.34453264,7135 -214440,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(Br)cc1,0,0.114075825,20287 -214446,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)cc1C,0,0.5629974,2565 -214448,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)c1,0,0.49995458,3437 -214462,COc1ccc(Cl)cc1NC(=O)CC1S/C(=N/N=C2CCCCCC2)NC1=O,0,0.40637523,5391 -214482,COc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1,0,0.17299895,15811 -214485,O=C(CN1C(=O)COc2ccccc2C1=O)c1ccc2c(c1)OCCO2,0,0.40761805,5358 -214511,Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCC2)n1,0,0.21784651,12765 -214512,O=C(Nc1cccc(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.2735057,9863 -214513,COc1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc1O,1,0.91077167,58 -214519,Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.075122714,22644 -214538,COc1ccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)cc1,0,0.31842622,8032 -214549,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1OC,0,0.11913974,19892 -214555,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.094107985,21648 -214591,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1,0,0.09908452,21333 -214599,Cc1ccc(C)c(NC(=O)CCC(=O)NN=C2CCCC2)c1,0,0.12913762,19158 -214607,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.21321942,13061 -214646,COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O,0,0.25737825,10626 -214665,O=C(Cc1ccsc1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.067672744,22925 -214676,CNC(=O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1C,0,0.11914567,19891 -214689,C=CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.23973939,11498 -214696,CCc1ccc(OCC(=O)Nc2nnc(C3CCCC3)s2)cc1,0,0.12064584,19769 -214704,COc1ccccc1C(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1,0,0.25390357,10798 -214714,O=C1C(=O)N(CCS(=O)(=O)c2ccccc2)c2ccccc21,0,0.6377788,1703 -214718,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(O)c3ccccc3)ccc12,0,0.3809201,6053 -214722,Cc1cc(OCC(=O)Nc2ccc(CCO)cc2)c2c(C)c(C)c(=O)oc2c1,0,0.3441884,7154 -214723,CC(=O)Nc1ccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1,0,0.26076856,10459 -214736,CC1(C)CC(NC(=O)COc2ccc3ccc(=O)oc3c2)CC(C)(C)N1,0,0.139352,18391 -214741,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1ccccn1,0,0.3400486,7283 -214743,Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.23860209,11549 -214744,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.16339543,16548 -214752,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccccc1F,0,0.13170849,18969 -214766,COCCN(C(=O)COC(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.052422896,23287 -214778,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(F)cc1,0,0.0986194,21366 -214786,Cc1cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)ccc1[N+](=O)[O-],0,0.38644645,5909 -214788,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.095210984,21576 -214798,Cc1c(Cl)c(C(=O)N2CCCCCC2)nn1C,0,0.14427194,18019 -214831,O=C(NCCC(=O)N1CCCCC1)c1ccccc1Cl,0,0.113153785,20341 -214832,O=C(NCCCSc1ccccc1)c1cccnc1,0,0.16226074,16629 -214842,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.1635141,16538 -214845,COc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.11211654,20423 -214862,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12,0,0.15685517,17041 -214864,Cc1cc(OCC(=O)NC2CC2)c2c(C)c(C)c(=O)oc2c1,0,0.2692935,10060 -214872,COc1cccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1,0,0.1518906,17435 -214877,COc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.14602284,17900 -214888,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3C)CC2)cc1,0,0.2673301,10145 -214905,C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C1CC1,0,0.13421677,18794 -214939,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1C,0,0.16979308,16049 -214971,C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1,0,0.37895334,6101 -214979,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1Cl,0,0.36895028,6390 -214989,CC(C)(C)c1cc(CCC(=O)NCc2cccnc2)cc(C(C)(C)C)c1O,0,0.3414625,7238 -214990,CCOC(=O)N1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1,0,0.1462598,17891 -214991,COc1ccc(C(C)=O)cc1COc1cccc2c1OC(C)(C)C2,0,0.37424242,6234 -214993,COc1ccc(CC(=O)Nc2ccncc2Cl)cc1,0,0.23998323,11481 -215007,O=C(Nc1nonc1-c1ccc(F)cc1)c1ccco1,0,0.2624732,10378 -215008,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,0,0.08715121,22081 -215019,Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.1788187,15412 -215023,CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.21095051,13183 -215029,COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N(C)C)o2)cc1,0,0.88643306,97 -215036,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.09805632,21408 -215038,Cc1ccc(C(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.15128548,17484 -215048,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.1720313,15882 -215061,COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCN2CCOCC2)cc1OC,0,0.102759086,21077 -215063,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Br,0,0.3457541,7100 -215065,COc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.2258432,12284 -215073,CCOC(=O)N1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.085239075,22183 -215087,COc1cc(CCC(=O)Nc2ccncc2Cl)cc(OC)c1OC,0,0.36946833,6374 -215090,CC(=O)Nc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1,0,0.34019303,7280 -215092,COc1ccc(CCN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.31055638,8345 -215130,COC(=O)c1ccccc1NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.11697352,20057 -215132,Cc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.32146457,7935 -215134,Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9225538,44 -215136,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.217643,12782 -215139,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccc(O)cc1,0,0.4459312,4490 -215149,CCOc1cc(C(=O)N=c2sccn2C)cc(Br)c1OC,0,0.41578883,5170 -215164,Cc1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.108339645,20697 -215165,Cc1cccnc1NC(=O)CCCc1c[nH]c2ccccc12,0,0.27459773,9818 -215173,C=CCN1C(=O)c2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2C1=O,0,0.31145856,8304 -215180,CN(CC(=O)Nc1ccccc1Br)C(=O)CCC1CCCC1,0,0.12836646,19204 -215208,N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.40348488,5466 -215209,Cc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.29998904,8757 -215210,Cn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21,0,0.2613878,10428 -215217,Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09195053,21791 -215237,COc1ccccc1OCCNC(=O)CC(NC(C)=O)c1ccccc1,0,0.07001623,22853 -215242,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ncccc1O,0,0.091023244,21846 -215252,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.18729466,14853 -215256,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1,0,0.14210035,18183 -215262,COc1ccccc1OCCNC(=O)c1ccco1,0,0.14382198,18057 -215276,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,0,0.13218136,18936 -215286,CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.08296933,22289 -215301,Cc1ccc(OC(C)C(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])n1,0,0.21365151,13034 -215317,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.061522927,23118 -215325,CN(C)c1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.21897797,12691 -215341,CC(C)OCCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.26715955,10153 -215347,COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.37106633,6318 -215351,CCOc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.10077032,21228 -215353,Cc1ccc(Cl)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.23928297,11519 -215369,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-n2ccnc2)cc1,0,0.18087703,15270 -215371,CCC(CC)c1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.20035978,13908 -215384,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(c2ccccc2OC)C1,0,0.058532637,23186 -215389,CCc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,0,0.5788309,2375 -215394,COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(C)C,0,0.049497504,23332 -215402,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)c1,0,0.30212227,8681 -215420,O=C(c1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.32159218,7924 -215423,CC(=O)NC(CC(=O)N(Cc1ccccc1)c1ccc(C)cc1)c1ccccc1,0,0.28055593,9533 -215445,Cc1ccc(-c2nc(SC(C)C(=O)N3CCOCC3)n[nH]2)cc1,0,0.09013946,21913 -215453,CC(Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15028712,17556 -215496,O=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F,0,0.4211261,5036 -215506,Cc1ccc(S(=O)(=O)NCC(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.17323397,15788 -215517,CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S,0,0.37737054,6148 -215523,C=CCN1C(=NC(=O)COc2ccccc2)SC2CS(=O)(=O)CC21,0,0.1828968,15134 -215527,CCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)CC)cc1,0,0.22223692,12488 -215529,Cc1ccc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)o1,0,0.32586566,7767 -215535,N=C1c2ccccc2CN1NC(=O)c1ccc(Br)o1,0,0.24911681,11029 -215547,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12,0,0.10298819,21057 -215556,O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.23816922,11567 -215560,Cc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.23865113,11545 -215568,O=C(NS(=O)(=O)Nc1ccc(Br)cn1)c1c[nH]c2ccccc12,0,0.31675676,8084 -215573,CCC(=O)Nc1nc2ccc(NC(=O)COc3ccccc3)cc2s1,0,0.33256292,7541 -215583,Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.24953271,11009 -215614,O=C(Nc1ccccc1)c1ccc(NC(=O)C2CC2)cc1,0,0.19389409,14398 -215623,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.11091838,20505 -215625,CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24397068,11284 -215638,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.18529013,14994 -215639,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.18448816,15033 -215643,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC(O)c3ccccc3)c12,0,0.32496163,7805 -215648,CC(NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.0981238,21403 -215664,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.19563228,14255 -215671,COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3CCO)C2=O)c1,0,0.74733067,726 -215678,CC(C)(C)c1cc(CCC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O,0,0.3937691,5710 -215685,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(Br)c1,0,0.31563893,8132 -215686,O=C(CCNC(=O)c1ccco1)NCCc1ccc(Cl)cc1,0,0.07418698,22686 -215693,Cc1cccc(NC(=O)CSCC(=O)NCc2ccco2)c1,0,0.11022801,20547 -215737,Cc1ccc(OCC(=O)N[C@@H](C)c2nnc3ccccn23)cc1C,0,0.123481646,19569 -215751,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3cccnc3)c12,0,0.23586732,11704 -215757,CC(C)C1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.3061901,8517 -215768,O=C(COC(=O)c1ccc(F)cc1F)NCCNC(=O)COC(=O)c1ccc(F)cc1F,0,0.101215065,21197 -215777,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1C,0,0.44688544,4470 -215815,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1ccc2c(c1)OCCO2,0,0.16605368,16324 -215820,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.2052582,13557 -215822,O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)NC1CCS(=O)(=O)C1,0,0.31633487,8099 -215833,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.18023148,15310 -215834,COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc1,0,0.56826234,2502 -215837,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.09126341,21832 -215843,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.31823716,8037 -215853,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.33077785,7594 -215865,COc1ccccc1CCC(=O)OCC(=O)NC1CCCCC1,0,0.045717247,23379 -215875,CN(C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.09436822,21634 -215879,COc1cc(OC)c(C(=O)OCCCOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC,0,0.5446219,2790 -215883,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cccc(OC)c3OC)c2)cc1,0,0.40519038,5424 -215892,Cc1ccc(NC(=O)c2cnccn2)nc1,0,0.23096685,12003 -215893,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.13981414,18356 -215901,Cn1c(CNC(=O)CCNC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O,0,0.02499594,23450 -215910,O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)NC1C=CS(=O)(=O)C1,0,0.5011017,3410 -215931,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.16662791,16285 -215939,C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.31155872,8300 -215942,COc1ccc(F)cc1S(=O)(=O)NCC(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.052246153,23291 -215954,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)nc1,0,0.30223027,8675 -215984,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.13470608,18761 -215988,CCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.18119217,15244 -215998,COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.1629025,16583 -216021,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)c1C,0,0.39866138,5575 -216028,Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.14773406,17772 -216033,COc1cccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.17908664,15395 -216047,O=C(c1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1,0,0.5162823,3187 -216054,CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)CC1,0,0.16120134,16702 -216058,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1,0,0.22006594,12626 -216089,O=C(NC1CCSc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.248586,11061 -216097,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1)C(=O)N1CCCCC1,0,0.056024022,23237 -216116,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.21824378,12746 -216125,CCOc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.23377867,11815 -216131,Cc1cc(C)n2nc(CC(=O)NNC(=O)COc3cccc(C)c3C)nc2n1,0,0.18664734,14901 -216140,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC(F)F)cc3)C2=O)cc1,0,0.37466273,6221 -216162,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1ccccc1F,0,0.48621246,3717 -216164,Cc1cc(OC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.2753513,9785 -216178,NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.08976939,21937 -216187,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1,0,0.1036639,20999 -216188,O=c1[nH]c(COc2ccc(Cl)cc2Br)nc2ccccc12,0,0.7160475,949 -216190,CN(C)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.096952766,21471 -216206,O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.5280082,3025 -216218,CSCC[C@H](NC(=O)c1cccs1)c1nnc2ccccn12,0,0.14569703,17927 -216232,COc1ccccc1N1C(=NC(=O)C2CCCCC2)SC2CS(=O)(=O)CC21,0,0.19108322,14575 -216235,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC(C)c3ccccc3)C(C)C)CC2=O)cc1,0,0.15880519,16888 -216241,CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C1CCS(=O)(=O)C1,0,0.6175285,1909 -216247,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.19541559,14284 -216262,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.22298855,12446 -216266,CCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.1130395,20353 -216269,Cc1c(C)c2ccc(OC(C)C(=O)NCCCN3CCOCC3)c(C)c2oc1=O,0,0.226531,12241 -216312,CCc1ccccc1NC(=O)NCc1ccccn1,0,0.14963093,17618 -216313,COc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.18804191,14792 -216323,Cc1ccccc1NC(=O)NC1CCCCCCC1,0,0.18931217,14703 -216328,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)s2)cc1,0,0.2935216,8983 -216332,Cc1cc(C)cc(NC(=O)NCc2ccccn2)c1,0,0.19443397,14355 -216337,C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.54384965,2799 -216338,COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.47386444,3912 -216345,Cc1cc(C)cc(NC(=O)Nn2cnnc2)c1,0,0.11811744,19968 -216363,CCCCc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1,0,0.261785,10409 -216365,C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1cc(O)cc(O)c1,0,0.6749815,1299 -216388,CCOc1ccccc1NC(=O)NNS(=O)(=O)c1cc(C)ccc1C,0,0.24751484,11101 -216390,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.3140241,8197 -216397,CC1CN(C(=S)Nc2ccc(Br)cc2Cl)CC(C)O1,0,0.16633879,16307 -216401,CC(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.117210336,20033 -216412,C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccncc1,0,0.21461025,12977 -216413,C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccncc1,0,0.23992464,11487 -216420,Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.3215517,7928 -216422,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12,0,0.44453394,4519 -216447,CCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.6853889,1201 -216454,CCc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.20874076,13314 -216456,C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccncc1,0,0.21461025,12978 -216467,COCCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.2330077,11872 -216473,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.373925,6239 -216478,COc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OC,0,0.3414666,7237 -216489,Nc1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1,0,0.6757205,1286 -216491,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.80088913,423 -216492,NC(=O)c1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1,0,0.532457,2960 -216502,COc1cccc(C(=O)NN=C2CCCC2)c1,0,0.16691004,16259 -216504,Cc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)o1,0,0.5850531,2310 -216515,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1,0,0.34114698,7245 -216524,C/C(=N\NC(=O)C(O)c1ccccc1)c1cccnc1,0,0.20249848,13754 -216530,C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1cccnc1,0,0.67364407,1308 -216533,CCCCc1ccccc1NC(=S)NC1CCCC1,0,0.21303655,13070 -216534,C/C(=N\NC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.16582412,16347 -216552,O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1,0,0.7036281,1043 -216553,CCCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.1601349,16780 -216565,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)OCO2,0,0.2559869,10695 -216568,O=C(N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12)c1cc(O)cc(O)c1,0,0.84926325,206 -216570,CC(C)c1ccc(C(=O)NN2CCOCC2)cc1,0,0.2179053,12762 -216583,CCC(C)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.26732188,10147 -216584,O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncccn2)CC1,0,0.14830437,17732 -216607,CC1CCN(C(=O)CCCC(=O)N2CCC(C)CC2)CC1,0,0.054373056,23261 -216624,COc1ccc(C)cc1NC(=O)NC(C)c1ccc2c(c1)OCO2,0,0.27487433,9804 -216625,COc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1,0,0.09628856,21510 -216631,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1,0,0.35851392,6693 -216657,O=C(Nc1cccc(Cl)c1)Nc1ccon1,0,0.32404506,7839 -216663,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.15074411,17525 -216682,COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1C,0,0.25649223,10679 -216690,Cc1ccsc1C(=O)NN=C1CCCCCC1,0,0.31807965,8041 -216732,Cc1ccc(NC(=O)N2CCCCCC2)cc1C,0,0.20630325,13474 -216733,O=C(Nc1cnccn1)Nc1ccccc1F,0,0.2130469,13069 -216734,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1,1,0.443837,4530 -216748,Cc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.25043264,10960 -216759,CCC(NC(=S)NCc1ccc(F)cc1)c1ccccc1,0,0.41030484,5289 -216770,COC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.22799125,12148 -216777,COc1ccc(C(C)(C)C)cc1NC(=O)C1CCCO1,0,0.2828597,9447 -216806,O=C(NCc1cccnc1)Nc1ccc(Cl)cc1,0,0.18281405,15137 -216823,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.12362496,19557 -216840,CC(NC(=O)Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.24734282,11114 -216855,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.16679655,16268 -216864,CCC(C)c1ccc(NC(=S)N2CCCC2)cc1,0,0.1916647,14543 -216880,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)c(C)c2)c(C)c1,0,0.34046787,7267 -216903,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.18000336,15329 -216909,COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1481044,17747 -216943,O=C(Nc1cccc(F)c1)NC1CCCCCCC1,0,0.16693021,16257 -216947,CCc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.18498158,15013 -216950,CCOc1ccccc1NC(=O)NC1CCCCCCC1,0,0.1797337,15353 -216967,CCOc1ccc(NC(=S)N2CCCC2)cc1,0,0.18634848,14921 -216986,COc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1,0,0.3210064,7951 -216996,Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.36256614,6574 -217001,COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1,0,0.24126793,11420 -217017,COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1COc1c(F)c(F)c(F)c(F)c1F,0,0.7360989,795 -217021,CCOc1ccc(/C=N/NC(=O)C2CC2)c(OCC)c1,0,0.261919,10403 -217035,O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,0,0.15204564,17423 -217059,Cc1ccc(C(=O)NNC(=O)C2CC2)cc1Br,0,0.057266552,23212 -217085,CCOc1ccc(C(=O)NN2CCOCC2)cc1,0,0.17247126,15848 -217088,O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.52375865,3082 -217090,CCCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.19322425,14440 -217093,CCn1ncc(Br)c1C(=O)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C,0,0.6590524,1460 -217096,CC(C)(C)N=C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.34982902,6978 -217097,CC(C)(C)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2)cc1,0,0.18272167,15145 -217103,O=C(NN1CCOCC1)c1cccc(Cl)c1,0,0.15554886,17148 -217107,COc1ccc(S(=O)(=O)n2cccc2)cc1OC,0,0.19176683,14539 -217135,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.23631415,11677 -217144,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1F,0,0.20138216,13829 -217154,Cc1nc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)cs1,0,0.37153205,6304 -217177,Cc1ccc(C(=O)O)cc1NC(=O)Nc1cccc2ccccc12,0,0.3884801,5857 -217207,COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1,0,0.3557422,6774 -217219,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.5986362,2133 -217250,Cc1ccc(NC(=O)NCc2cccnc2)cc1Cl,0,0.18943737,14695 -217266,O=c1c2ccccc2oc2ccc(NCCCN3CCOCC3)cc12,0,0.5365377,2895 -217284,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12,0,0.10384295,20989 -217340,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c(OC)c1,0,0.16430804,16473 -217341,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C/c1cccc(OC)c1O,0,0.21142206,13160 -217353,O=C(N/N=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2,0,0.47094336,3962 -217360,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1,0,0.3673562,6438 -217369,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1,0,0.23988193,11488 -217370,CC(C)C[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2109442,13184 -217375,COc1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.10899017,20643 -217378,O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1,0,0.20506175,13568 -217402,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12,0,0.1050885,20905 -217421,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.33455095,7467 -217436,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1OC,0,0.27647346,9739 -217442,CCc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.27951548,9594 -217467,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCN3CCOCC3)c12,0,0.10704915,20769 -217481,CSc1nsc(SCC(=O)Nc2cc(C(=O)O)ccc2C)n1,0,0.16233619,16622 -217501,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)C1CCNCC1,0,0.15264589,17378 -217502,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.2713103,9968 -217503,Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.32850194,7672 -217504,COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.43100438,4813 -217507,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21,0,0.71856433,938 -217510,Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2F)s1,0,0.11132919,20471 -217511,COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9499206,14 -217527,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.1474285,17798 -217531,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1,0,0.53505045,2923 -217540,COc1cc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2cc1OC,0,0.57416666,2439 -217548,CCC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O,0,0.16069609,16739 -217558,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.16908528,16109 -217575,CSCC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12,0,0.099817045,21283 -217581,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.12489487,19458 -217587,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1,0,0.22996162,12047 -217608,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.09468586,21616 -217618,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(Cl)cc1,0,0.20979354,13258 -217623,O=C(c1ccco1)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1,0,0.5406652,2830 -217633,Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12,0,0.12215042,19656 -217636,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccncc1,0,0.105946735,20846 -217661,Cc1cc(O)c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.199883,13950 -217677,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCN1CCOCC1,0,0.27648732,9737 -217686,CCCc1c(C(=O)N/N=C/c2ccccc2C(F)(F)F)nnn1-c1nonc1N,0,0.5672718,2511 -217703,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1cccnc1,0,0.16319603,16562 -217707,Cc1c(OC(C)C(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.35595605,6766 -217716,CCCCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)c(Cl)cc12,0,0.19263223,14480 -217717,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1,0,0.34850857,7013 -217731,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2)c1-c1ccc2c(c1)OCO2,0,0.555889,2646 -217736,CCc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.08266317,22299 -217741,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)CC2=O)cc1,0,0.106210455,20828 -217742,COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.15125015,17486 -217751,Cc1cc(OCC(=O)NCCc2c[nH]c3ccccc23)c2c(C)c(C)c(=O)oc2c1,0,0.3543519,6819 -217762,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.16688387,16261 -217768,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCC2CCCO2)C(=O)[C@]31C,0,0.14247692,18151 -217773,CSCCC(NC(=O)C1CCCC1)c1nnc2ccccn12,0,0.10237943,21100 -217783,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1,0,0.19805351,14075 -217788,COC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CC(C)(C)OC2,0,0.21730798,12804 -217792,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1,0,0.35428396,6826 -217796,Cc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccc(F)cc34)ccc12,0,0.24561854,11196 -217799,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NC3CC3)CC2)cc1,0,0.05306768,23278 -217821,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.15163052,17459 -217825,COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O,0,0.47076696,3970 -217834,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.25570986,10712 -217836,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1,0,0.14479564,17983 -217842,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCCCC1,0,0.09828982,21391 -217861,C=C(C)CCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.1502555,17558 -217867,CC1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.409658,5305 -217873,COc1cc(C=O)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.45826796,4224 -217887,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCCCN1CCOCC1,0,0.4310499,4811 -217888,COc1ccc(OCc2cc(C(=O)N(C)Cc3nnc(C)o3)no2)c(Cl)c1,0,0.25465682,10765 -217900,CN1CCC(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)CC1,0,0.6860027,1195 -217915,O=C(CCN1CCCCC1=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.12453065,19483 -217917,CCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.45477152,4305 -217918,NC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.19057369,14615 -217924,COc1ccc(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c(Cl)c1,0,0.44052827,4596 -217928,Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,0,0.10097433,21216 -217930,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1,0,0.19414166,14378 -217931,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1,1,0.7806677,527 -217933,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.09695134,21473 -217942,COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1,0,0.18236704,15166 -217944,Cc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1,1,0.14447625,18003 -217949,Cc1cccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1,0,0.13350776,18842 -217972,COc1ccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCOCC2)cc1,0,0.1836675,15079 -217989,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.29720658,8851 -217998,Cc1ccsc1C(=O)N1CCCC(CO)(Cc2ccccc2F)C1,0,0.23139894,11975 -218018,Cc1ccc(OCC(=O)NC2CCCCCC2)cc1C,0,0.16408645,16495 -218020,CCOc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.22484057,12340 -218064,COc1ccc(C(=O)N(C)CCCC2CCCC2)cc1OC1CCN(C(C)=O)CC1,0,0.10107989,21208 -218065,COCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1,0,0.1348927,18746 -218067,O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1N1CCOCC1,0,0.33812946,7339 -218068,Cc1nc(CCNC(=O)CC2C(=O)NCCN2CC(C)C)nc2c1CCC2,0,0.106889285,20778 -218072,O=C(NCCc1cccnc1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.08107403,22373 -218074,COc1ccccc1CN1CC(C(=O)NCCc2cn[nH]c2)CCC1=O,0,0.08805471,22030 -218105,O=C(c1ccc(F)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.09549826,21556 -218118,O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN2CCCC2C1,0,0.60542727,2040 -218119,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,0,0.35197586,6895 -218122,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3Cl)n2)cc1,0,0.26976955,10036 -218123,Cc1c(C(=O)N(C)C(C)c2ccccn2)oc2c(F)cccc12,0,0.31460547,8172 -218128,O=C(CSC(=S)N1CCCC1)c1ccccc1,0,0.20051612,13896 -218138,O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1C(=O)O,0,0.5424914,2814 -218169,CC(C)=CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.19597352,14235 -218172,Cc1ccc(OCc2cc(C(=O)N3CCCC3)no2)cn1,0,0.19216563,14510 -218184,COc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.24627773,11160 -218192,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.09493382,21596 -218194,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09327448,21700 -218195,CCn1cc(S(=O)(=O)Nc2ncccn2)cn1,0,0.12691653,19307 -218215,O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.12469207,19472 -218228,O=C1CCC(C(=O)N2CCN(c3cnccn3)CC2)CN1CCc1cccc(F)c1,0,0.08770553,22050 -218247,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccc2N2CCOCC2)cc1C,0,0.5608573,2590 -218263,O=S(=O)(c1cccs1)N1CCN(Cc2cccc(F)c2)CC1,0,0.16780789,16198 -218288,COc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1,0,0.74493164,741 -218315,CC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1,0,0.1500948,17575 -218318,CCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(OCC)c1,0,0.1552543,17166 -218320,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1,0,0.10406939,20972 -218321,O=C(Nc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.10206026,21124 -218327,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.30322045,8636 -218331,O=C(CCC(=O)Nc1ccccc1Cl)NN=C1CCCC1,0,0.12720147,19285 -218340,Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)c1,0,0.115162715,20217 -218348,CC(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.2618704,10405 -218351,O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.43250537,4767 -218362,CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCCC3)cc21,1,0.7999625,428 -218381,COc1ccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.3393071,7305 -218392,CCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.16452582,16452 -218395,COc1ccc(NC(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.23702481,11636 -218449,CC(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.38546097,5927 -218460,O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1,0,0.23169065,11953 -218503,COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.20203663,13780 -218506,Nc1c(Cl)cc(-c2[nH]c3cc(C(=O)NCCO)ccc3c(=O)c2O)cc1Cl,0,0.42414168,4956 -218529,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.19267568,14474 -218536,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC(F)F)c1,0,0.5162161,3189 -218544,Cc1cc(C(=O)Nc2ccc(F)cc2C)cs1,0,0.2694191,10057 -218564,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1,0,0.17186606,15896 -218574,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.13933982,18392 -218577,CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCNC(=O)C3(C)C)c2)CC1,0,0.18497531,15014 -218623,O=C(COc1ccc2cc(Br)ccc2c1)N1CCCC1,0,0.24166514,11397 -218628,Cc1cccc(C)c1OCc1cc(C(=O)N2CCNC(=O)C2)no1,0,0.28292418,9444 -218632,O=C(c1ccccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.16947724,16083 -218640,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.11481071,20239 -218642,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)no3)cc2)CC1,0,0.08367105,22267 -218652,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)c1,0,0.09710678,21458 -218665,COc1ccc(OCc2cc(C(=O)N(C)C(C)c3ccon3)no2)c(Cl)c1,0,0.4209905,5039 -218672,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)C1CCCC1,0,0.18011029,15316 -218678,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCOc1cccnc1,0,0.073848,22697 -218682,O=C(CSc1ccccc1)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.24946162,11013 -218707,Cc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1,0,0.26792502,10123 -218735,COc1ccc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1,0,0.4408586,4584 -218741,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.11272327,20382 -218747,CN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1,0,0.46567148,4067 -218754,COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.14132823,18242 -218756,O=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2,0,0.18344937,15096 -218775,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)[nH]n1,0,0.082264066,22317 -218777,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.083511405,22270 -218782,Cc1ccc(C(=O)COC(=O)c2ccco2)cc1C,0,0.24462785,11248 -218791,COc1ccccc1CCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.15191193,17434 -218818,O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1Cl,0,0.1980214,14076 -218834,Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)o2)n1,0,0.18193729,15196 -218844,O=C(c1cccc(OC2CCN(Cc3cc(F)cc(F)c3)CC2)c1)N1CCCC1,0,0.27183077,9937 -218853,COc1ccccc1CN1CC(C(=O)N(C)Cc2ccc(C)o2)CCC1=O,0,0.13186443,18961 -218883,O=C(NC(=S)Nc1ccccc1Cl)C1CC1,0,0.21697207,12829 -218884,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc([N+](=O)[O-])c2)cc1,1,0.18270217,15147 -218895,Cc1cccc(-c2noc(CNC(=O)c3ccoc3C)n2)c1,1,0.19659778,14185 -218900,O=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2,0,0.29848596,8802 -218904,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c(OC)c1,0,0.30911693,8395 -218975,CSc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.06576293,22989 -218998,Cc1cccc(OC(C)C(=O)N2CCCN(C)CC2)c1C,0,0.14877042,17691 -219000,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,0,0.11872149,19923 -219001,CCCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.20119365,13843 -219007,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccs1,0,0.33144102,7575 -219009,Cc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)n1,0,0.34451154,7136 -219014,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCCCC3)cc12,0,0.23782173,11591 -219027,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCNC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.1368422,18590 -219029,CCOc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OCC)cc2)cc1,0,0.14820486,17738 -219048,CCCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.14200662,18191 -219051,CCNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1,0,0.19864279,14033 -219073,CCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.18860921,14761 -219089,C=C(C)CN(CC)C(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.16217098,16634 -219102,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)cc(OC)c1,0,0.07424445,22684 -219105,CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1,0,0.2792061,9606 -219130,COc1cc(OC)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC,0,0.6485988,1582 -219134,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1Cl,0,0.21922995,12673 -219136,COc1ccccc1CC(=O)Nc1ccccc1N1CCCC1,0,0.27050334,10000 -219137,O=C(Cc1ccc(F)cc1)Nc1ccccc1N1CCCC1,0,0.31208837,8281 -219144,COc1ccc(CCN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.08512506,22190 -219154,CC(=O)NC(CC(=O)N(Cc1ccccc1)c1cccc(C)c1)c1ccccc1,0,0.27978992,9580 -219170,COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1OC,0,0.086032994,22138 -219175,O=C(NC(=S)NC1CCCCC1)c1ccccc1,0,0.2401716,11474 -219181,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.111441284,20465 -219187,COc1cc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2C)cc(OC)c1OC,0,0.40401745,5457 -219213,CC(C)c1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.55776745,2618 -219240,CCOC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.09371185,21675 -219257,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.06575423,22990 -219258,COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1F,0,0.24708928,11125 -219294,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.09687998,21477 -219313,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1C,0,0.14575663,17923 -219320,COc1ccc(C(=O)Nc2ccnn2C2CCN(CCC(C)c3ccc(C)o3)CC2)cc1,0,0.37326592,6255 -219324,CC(=O)c1cccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)c1,0,0.3903888,5799 -219337,CC1(C)ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@H]21,0,0.48185965,3779 -219356,CC(=O)C1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1,0,0.22253762,12471 -219362,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Br,0,0.1342806,18791 -219366,CSc1ccccc1NC(=O)Nc1cccc2ccccc12,0,0.48067272,3799 -219385,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)c(Cl)c1,0,0.10808006,20712 -219394,Cc1ccc(/C=C2\C(=O)NC(=O)N2C)o1,0,0.4159522,5168 -219411,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc(OC)c1OC,0,0.1570107,17024 -219412,O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.21742703,12799 -219418,CCc1c(C)sc(NC(=O)c2ccco2)c1C#N,0,0.5157211,3197 -219424,COCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.30622762,8514 -219429,Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.23772787,11598 -219431,O=[N+]([O-])c1cccc(NC(=S)N2CCCC2)c1,0,0.17540655,15636 -219434,CCc1ccc(NC(=S)N2CCCC2)cc1,0,0.17944251,15377 -219449,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.16222993,16631 -219462,COCC1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1,0,0.19746982,14112 -219469,Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.39403567,5702 -219475,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C,0,0.6076706,2018 -219479,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(N(C)C)cc2)o1,0,0.36003086,6653 -219492,COc1ccc(OCc2cc(C(=O)NCCN3CCCC(O)C3)no2)c(Cl)c1,0,0.3214012,7938 -219497,CCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.5311552,2981 -219521,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(C2CC2)[nH]n1,0,0.41561288,5173 -219524,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCC2=O)cc1C,0,0.12891027,19173 -219526,CC(=O)N(C)c1ccc(OCC(O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.47141907,3953 -219528,CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1OCC,0,0.22129838,12551 -219534,COc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1OC,0,0.15177175,17443 -219539,COc1ccc(C(=O)N/N=C\c2ccc(OC)c(COc3ccccc3Br)c2)c(OC)c1,0,0.84887135,211 -219540,CCc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.5540577,2669 -219544,CC(NC(=O)c1cc2cc(Cl)ccc2oc1=N)c1ccccc1,0,0.7181388,943 -219562,Cc1oncc1C(=O)Nc1ccc2ccccc2c1,0,0.3527156,6875 -219563,Cc1nn(C)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1Br,0,0.6699775,1354 -219566,COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,0,0.86574835,162 -219572,O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.30525258,8549 -219587,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.37129286,6308 -219593,O=S(=O)(Nc1ccc(Br)cn1)c1ccc(Cl)s1,0,0.40647057,5388 -219612,COC(=O)c1sccc1NC(=O)Nc1ccccc1OC,0,0.20176107,13794 -219613,O=C(NCCCN1CCCC1=O)Nc1ccc(Br)cc1Cl,0,0.07152507,22800 -219638,S=C(NCc1ccccc1)NCc1ccccc1Cl,0,0.32689446,7728 -219656,COc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.14025536,18319 -219657,CC(C)c1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.15848157,16914 -219658,O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.19205126,14520 -219681,COc1ccc(OC)c(NC(=S)N2CCCC2)c1,0,0.15070435,17529 -219684,Cc1cccc(NC(=S)N2CCCCCC2)c1C,0,0.2050499,13571 -219687,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(F)c(Cl)c1,0,0.26124266,10433 -219703,COc1cccc(CC(=O)Nc2ccccc2N2CCCC2)c1,0,0.24620774,11166 -219707,COc1ccccc1C(=O)NCCC(=O)N1CCCC(C(F)(F)F)C1,0,0.09442464,21632 -219708,CC(NC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.33112383,7583 -219730,O=C(N/N=C/c1ccoc1)c1ccccc1Br,0,0.35280946,6870 -219731,Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCc3ccccc3F)c2c1,0,0.74599713,735 -219742,CNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1,0,0.21251306,13107 -219767,COc1cc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.15931687,16848 -219789,Cc1cccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.14218304,18175 -219794,CC(=O)c1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.107290894,20752 -219852,Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cccnc1,0,0.2132685,13059 -219862,COc1ccc(CCN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC,0,0.0654716,23001 -219876,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1Cl,0,0.13383307,18820 -219877,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2=COCCO2)c1,0,0.15224071,17407 -219897,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1nc(C)cc(C)n1,0,0.07487549,22660 -219898,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccc(F)cc1,0,0.3574507,6719 -219910,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O,0,0.1750546,15659 -219914,O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(C2CC2)s1,0,0.19895567,14014 -219937,COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.088603124,21997 -219951,CC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1,0,0.7128799,969 -219965,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.16047494,16753 -219966,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1,0,0.2055696,13532 -219973,Cc1ccc2nc(C)cc(C(=O)N/N=C/c3ccncc3)c2c1,0,0.6764675,1278 -219975,COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1,0,0.7377467,785 -219976,Cc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.40966666,5304 -219977,COC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OC)C1c1cccc(F)c1,1,0.7537936,684 -220004,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCC(C)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.023244321,23452 -220012,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3)c2)cc1,0,0.119405866,19873 -220043,Cc1ccccc1OCCC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.43336838,4750 -220048,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.11857824,19933 -220077,CC1CC(C)CN(C(=O)CNC(=O)c2ccc3ccccc3c2)C1,0,0.16837408,16160 -220089,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc2c(c1)OCCO2,0,0.36254993,6576 -220090,CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.072798744,22752 -220091,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.2931125,8997 -220093,O=C(Oc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.12538137,19424 -220107,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1,0,0.7790306,537 -220110,CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.40159494,5503 -220113,COCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.2330077,11873 -220139,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.10495617,20914 -220142,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccs1,0,0.15400894,17270 -220169,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C3CC3)s2)C1=O,0,0.11910534,19895 -220194,CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.1463178,17887 -220213,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccnn1C,0,0.5511928,2703 -220222,CCN(CC(=O)NCC(=O)Nc1cccc(C)c1C)Cc1ccccc1,0,0.14999788,17583 -220251,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.10752475,20740 -220252,O=C(NCCCC(=O)N1CCCCC1)c1ccc(Cl)cc1,0,0.09316243,21709 -220254,CCC(c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1Cc1ccccc1)N(C)C,0,0.20217067,13770 -220268,CC(=O)c1sc(NC(=O)CCNC(=O)c2ccco2)nc1-c1ccccc1,0,0.20029113,13917 -220272,CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.2565825,10671 -220277,COc1cccc(CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)c1OC,0,0.07416736,22688 -220302,CC1CCCCC12NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O,0,0.07705521,22549 -220328,O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cccc(C(F)(F)F)c1,0,0.9015923,69 -220333,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.11005983,20557 -220342,COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.2962418,8883 -220345,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCC1,0,0.13403751,18803 -220346,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)c1ccccc1,0,0.22781101,12156 -220351,CCOC(=O)C1=C(COC(=O)c2cccc(Cl)c2)NC(=O)NC1C,0,0.278922,9620 -220357,CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.31335023,8229 -220358,O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.26827398,10104 -220376,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,0,0.18314037,15116 -220391,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.1281325,19217 -220392,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.115627564,20173 -220397,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.16572954,16352 -220403,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.13286878,18887 -220424,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1OC(F)F,0,0.18087858,15269 -220426,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.12667628,19321 -220430,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1c[nH]c2ccccc12,0,0.097379655,21437 -220433,Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1ccco1,0,0.592074,2218 -220441,CN(CCOc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.064936206,23019 -220449,COc1ccccc1C(=O)NCC(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.06746137,22931 -220471,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1,0,0.1784285,15436 -220513,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.10093581,21217 -220516,Cc1cc(OCC(=O)NCc2ccncc2)c2c(C)c(C)c(=O)oc2c1,0,0.2371964,11624 -220520,CCN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccc(OC)cc1,0,0.33623645,7411 -220527,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.04715018,23362 -220529,CC1CCCC(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)C1C,0,0.1257606,19383 -220549,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.6145703,1941 -220552,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C)c2=N)cc1C,1,0.9261508,37 -220578,O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCCC1,0,0.3199797,7979 -220591,O=C(NNC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1,0,0.32694337,7725 -220595,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.12845916,19199 -220626,CCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.0923606,21764 -220631,COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9587993,7 -220641,C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.11714658,20039 -220657,Cn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1C1CC1,0,0.13570043,18671 -220669,NC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-],0,0.29365417,8979 -220675,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1,0,0.3160868,8111 -220688,O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.14949054,17627 -220690,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13020208,19089 -220692,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1,0,0.119357236,19874 -220710,CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)CS2,0,0.10172769,21152 -220718,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1C(F)(F)F,0,0.26105854,10439 -220736,COc1ccc(CCNC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.46896204,4002 -220746,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC,0,0.13705239,18575 -220752,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccn1,0,0.6470216,1597 -220769,CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1,0,0.11727671,20025 -220778,COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.95340335,11 -220779,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.118555434,19936 -220782,CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.90625507,62 -220812,Cc1cc(C)cc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1,0,0.6473042,1595 -220818,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.12801832,19227 -220825,COc1ccccc1C(=O)NCCC(=O)NCCOc1ccccc1,0,0.08329236,22280 -220838,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1-c1cccs1,0,0.48739976,3692 -220850,N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.64083797,1666 -220851,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.107711636,20731 -220854,CCc1ccc(OCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.10078872,21226 -220876,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1,0,0.16897391,16121 -220889,CSCC[C@H](NC(=O)c1cccnc1)c1nnc2ccccn12,0,0.110146075,20553 -220895,CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.24822283,11075 -220910,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCCC1,0,0.08757798,22062 -220929,COc1cc(OC)c(NC(=O)c2csc(C)c2)cc1Cl,0,0.43825677,4647 -220934,CCOc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.43192443,4787 -220935,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,0,0.77608573,552 -220938,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.17085809,15960 -220946,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cccnc1,0,0.10743564,20744 -220948,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccccc2OC)c(OC)c1,0,0.2517551,10894 -221027,CC(C)c1ccc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)cc1,0,0.12658627,19325 -221030,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.10055121,21246 -221033,CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1C,0,0.11031996,20543 -221039,CC1c2cc3c(cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1)OCCCO3,0,0.67316824,1316 -221049,COc1ccc(OC)c(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c1,0,0.18305081,15124 -221054,COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(Cl)cc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.9515753,12 -221090,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncc2ccccc12,0,0.37642828,6165 -221100,COCCCNC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.079510756,22439 -221137,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.084212996,22241 -221138,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)NCc4ccccn4)ccc23)cc1,0,0.40569884,5408 -221147,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.13515374,18720 -221156,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC,0,0.30287397,8650 -221157,Cc1cccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)n1,0,0.8221315,306 -221160,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1ccccn1,0,0.24908781,11031 -221179,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,0,0.080206834,22409 -221182,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.23103826,11999 -221187,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1)C1CC1,0,0.18527384,14997 -221191,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.17774193,15485 -221212,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1,0,0.39632744,5633 -221219,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1,0,0.34045562,7268 -221226,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,0,0.21698323,12828 -221229,Cn1c(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc(=O)n(C)c1=O,0,0.061378863,23123 -221238,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC2)C(C)C)cc1,0,0.042126108,23394 -221239,CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)O)c(C)c2oc1=O,0,0.24446811,11257 -221249,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc(CCO)cc1,0,0.35165998,6913 -221262,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCC1,0,0.07621905,22593 -221283,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.810629,362 -221285,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(O)c1ccccc1,0,0.257311,10632 -221287,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12,0,0.21322905,13060 -221289,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC(O)c1ccccc1,0,0.40858182,5332 -221310,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.31894547,8019 -221313,COc1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)CC3)cc1,0,0.5791217,2373 -221336,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(F)cc1,0,0.16438192,16469 -221355,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.5896469,2243 -221360,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.19507071,14307 -221370,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.18214864,15186 -221390,Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.48596346,3720 -221409,COc1cccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)c1,0,0.368811,6396 -221424,COc1ccc(CCNC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1OC,0,0.1492364,17649 -221443,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccc(C(C)=O)cc2)cc1,0,0.2869853,9262 -221472,O=C(C1CCCC1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.14439657,18014 -221500,CCn1cc(S(=O)(=O)NCc2ccc(OC)cc2)cn1,0,0.19931224,13986 -221505,c1ccc(-n2nnc3ccccc32)cc1,0,0.27106124,9977 -221509,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.18698649,14884 -221521,CCc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccccc1OC,0,0.17356521,15770 -221561,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.18869877,14751 -221563,OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1,0,0.45969954,4187 -221570,Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,1,0.53807974,2869 -221584,Cc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1,1,0.6626863,1428 -221597,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1,0,0.14461325,17996 -221599,CN1CCOc2cc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.12627007,19346 -221603,COC(=O)c1sccc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.14838156,17727 -221611,COc1cccc(CC(=O)NNC(=O)c2ccc3c(c2)OCO3)c1,0,0.09040677,21895 -221616,Cc1cc(C)cc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.21476242,12962 -221618,N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1,0,0.1983372,14054 -221640,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc(C)on1)CC2,1,0.3742079,6235 -221650,O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1,0,0.41311368,5235 -221665,Cc1csc2ncnc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c12,0,0.40934232,5312 -221668,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.37067395,6334 -221680,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccccc1,0,0.1419844,18192 -221701,CC(C)c1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1nonc1N,0,0.6521781,1537 -221714,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.09435293,21636 -221716,CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.65042603,1560 -221724,Cn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.09302696,21720 -221747,C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.15749404,16991 -221750,N#C[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.5011028,3409 -221753,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.5659649,2521 -221777,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(Cl)cc2)no1,0,0.48816445,3674 -221784,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12,0,0.2980963,8818 -221791,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.26803777,10117 -221797,COc1ccc(NC(=O)CS(=O)c2ccccc2Cl)cc1,0,0.23126784,11984 -221811,CC1CN(C(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)CC(C)O1,0,0.12064026,19770 -221816,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.12438137,19495 -221828,O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1-n1cccc1,0,0.24747542,11104 -221839,O=C(NCc1ccc(F)cc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.15023045,17561 -221842,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCCC2)CC1,0,0.102954276,21060 -221843,COc1ccc(NC(C)=[N+](C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.41114485,5271 -221854,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.12268408,19620 -221867,COc1ccc(NC(=O)CS(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.362978,6562 -221880,CCCN(CCC)S(=O)(=O)c1ccc(C)cc1,0,0.25421384,10787 -221897,CCOC(=O)N1C(=O)[C@@](c2ccc(Cl)cc2)(C(C)C)N1C(=O)OCC,1,0.30011445,8754 -221901,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,0,0.20160729,13807 -221907,CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0,0.18644533,14917 -221924,c1ccc(CNc2ncnc3ccccc23)cc1,0,0.40192536,5496 -221926,CN(C)C1=NCCN1CCc1cccc(F)c1,0,0.14940894,17636 -221927,CN(C)C1=NC[C@H](Cc2ccccc2)N1CC1CCC(C(C)(C)C)CC1,0,0.36102387,6617 -221935,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2C)CC1,0,0.29596034,8901 -221937,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,0,0.18217878,15181 -221940,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.15873496,16894 -221953,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1,0,0.17152728,15917 -221957,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1,0,0.29379055,8972 -221962,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1,0,0.47183982,3950 -221971,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.23180811,11945 -221974,CN(C)C1=NCCN1CCC1CCCC1,0,0.22073337,12586 -222000,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1,0,0.39085114,5784 -222010,COc1ccc(/C=C\c2cc(OC)c(OC)cc2CC[N+](C)(C)C)cc1OC,0,0.76452005,625 -222013,CCCCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.093186624,21708 -222015,O=C(CCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.04045393,23416 -222043,CCOc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.36770755,6428 -222045,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Cl)cc1,0,0.21031511,13225 -222066,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CCc1ccccn1,0,0.246354,11153 -222072,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.099309295,21319 -222078,CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.16378663,16520 -222079,CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.20754257,13397 -222080,CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S,0,0.20947433,13277 -222082,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl,0,0.26427042,10304 -222098,Cc1oncc1C(=O)Nc1cccc(C#N)c1,0,0.14776382,17770 -222116,COc1ccccc1C(=O)NC(=O)CSc1nnc(C)s1,0,0.06703237,22944 -222131,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.1560803,17098 -222147,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.11235103,20405 -222163,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.15486264,17196 -222167,CCCCN1CCN=C1Nc1ccccc1,0,0.18778305,14819 -222171,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1,0,0.43984622,4612 -222184,O=C(NC1CC1)c1cc2cc3ccccc3nc2s1,0,0.63977766,1678 -222212,C/C=C/C=N\NC(=O)c1ccncc1,0,0.22366086,12408 -222219,COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)c1,0,0.29127216,9071 -222221,CCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2nsc(Cl)c2Cl)cc1,0,0.41792762,5128 -222222,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.32542232,7786 -222232,CC1CCC(CN2CCN=C2Nc2ccccc2)CC1,0,0.24443032,11260 -222257,COC(=O)c1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18566217,14969 -222281,CC(C)(C)c1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,0,0.19556043,14265 -222284,COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1N1CCOCC1,0,0.1996545,13962 -222329,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.20481797,13588 -222370,c1ccc2cc(CC3=NCCN3)ccc2c1,0,0.36674362,6459 -222371,CNC(=O)OCC[N+](C)(C)C,0,0.19383231,14405 -222377,COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC,0,0.3433318,7181 -222380,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,0,0.61838764,1902 -222390,O=C(O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1,0,0.1257119,19389 -222391,CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,0,0.5989858,2126 -222400,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0,0.63611966,1726 -222410,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12,0,0.32666916,7739 -222415,O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,0,0.31521264,8146 -222454,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.33665475,7391 -222467,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,0,0.20880136,13310 -222476,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,0,0.13318886,18865 -222491,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,0,0.19946422,13977 -222497,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0,0.47754103,3854 -222503,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.7101661,987 -222505,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,0,0.73392135,809 -222506,Cc1cnc(C(=O)O)cn1,0,0.07363407,22710 -222507,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,0,0.25348267,10820 -222530,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.15128785,17483 -222545,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,1,0.13533358,18702 -222550,C[S+](C)CC[C@H](N)C(=O)O,0,0.1415345,18227 -222556,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0,0.3137842,8208 -222590,C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@@]2(C)C(C)CC[C@@]3(CCC(=O)[C@@H]32)[C@H](C)[C@H]1O,0,0.34235835,7215 -222599,C[C@H](N)Cc1ccccc1,0,0.20962942,13267 -222617,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,0,0.11354372,20318 -222646,C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,1,0.6868184,1184 -222668,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0,0.25617948,10688 -222694,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,1,0.44189483,4569 -222726,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,0,0.30454543,8582 -222751,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,0,0.3144282,8180 -222753,NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0.4405488,4594 -222764,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.55877817,2614 -222765,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1,0,0.16456188,16450 -222791,COc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1SC1CCCCC1,1,0.96732527,4 -222805,CCC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O,0,0.14985745,17592 -222833,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1,0,0.45885876,4214 -222836,O=C(CNC(=O)c1cccs1)N/N=C/c1c(F)cccc1Cl,0,0.23221801,11920 -222841,CN1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1,0,0.8833248,106 -222852,COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC,0,0.1559165,17117 -222892,O=C(c1ccc2c(c1)OCO2)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.30235714,8668 -222912,Cc1cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)no1,0,0.15169385,17452 -222920,Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1,0,0.20679815,13441 -222955,O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.20019382,13930 -222966,COc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c(OC)c1,1,0.7087084,997 -222977,O=S(=O)(c1ccccc1)N1N=C(c2ccc(O)cc2)CC1c1ccco1,0,0.6025145,2073 -222986,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1,0,0.281224,9502 -222988,CC(=O)c1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.22313945,12440 -222998,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1,0,0.21344388,13046 -223005,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1Cl,0,0.47738406,3858 -223020,COc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.39347687,5717 -223037,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.35195637,6897 -223041,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.4464982,4477 -223042,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1ccc2c(c1)OCCO2,0,0.13722639,18562 -223050,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2,0,0.11838268,19952 -223059,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)no1,0,0.29990757,8759 -223066,Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12,0,0.6122743,1964 -223070,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.086663336,22112 -223074,O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(Br)o1,1,0.43312296,4755 -223078,Cc1ccc(S(=O)(=O)N(CC(=O)c2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.20832364,13332 -223093,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1,0,0.24054487,11458 -223099,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,1,0.4629637,4119 -223117,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23483524,11769 -223131,CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.337473,7360 -223140,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc([N+](=O)[O-])cc1,0,0.3119422,8285 -223148,O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2)CC1,0,0.29285586,9010 -223157,Cc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.3817997,6022 -223160,COc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.31757912,8059 -223168,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccccc1F,0,0.36212736,6584 -223177,COc1ccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)cc1,0,0.07850638,22475 -223212,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C(=O)N2CCN(C)CC2)cc1,0,0.13362515,18834 -223223,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1,0,0.6995269,1072 -223229,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1,0,0.40674812,5377 -223235,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,0,0.53180677,2974 -223248,CCOCCn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(OC)ccc21,0,0.30966336,8378 -223270,Cc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.17575698,15613 -223273,O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1,0,0.25041974,10961 -223276,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccc(F)cc1F,0,0.09019108,21909 -223287,Cc1csc2nc(O)c(C(=O)NC3CCCCC3C)c(=O)n12,0,0.23878074,11542 -223288,CCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.152551,17382 -223298,CCOCCn1ccc2c(OCC(=O)Nc3ccc(OC)cc3OC)cccc2c1=O,0,0.29998052,8758 -223300,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.306409,8505 -223306,Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C(N)=O)c1C,0,0.3549035,6794 -223352,COc1cccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1,0,0.08840061,22011 -223357,Cc1ccc(S(=O)(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1,0,0.15109846,17498 -223378,O=C(NCC(c1ccco1)N1CCc2ccccc21)C(=O)Nc1ccc(F)cc1F,1,0.54975915,2718 -223395,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1,0,0.42511925,4942 -223405,COc1cc(-c2nnc(NC(=O)c3ccco3)o2)cc(OC)c1OC,0,0.5076688,3315 -223407,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(F)cc(F)cc2s1,0,0.86973345,147 -223409,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1ccccc1F,0,0.064882234,23023 -223414,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1cccc(F)c1,0,0.11489355,20232 -223427,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.1483617,17728 -223429,CNC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2,0,0.5492611,2727 -223494,COc1cccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1,0,0.21889628,12700 -223522,Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)c(=O)n1N,0,0.10164608,21162 -223524,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1nccs1,0,0.19633976,14210 -223543,COCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O,0,0.5011295,3408 -223545,COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.17284267,15822 -223550,CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.12241855,19634 -223617,Cc1ccc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c1,0,0.21297528,13075 -223620,Cc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.24811305,11078 -223630,O=C(NCc1ccccc1F)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.1920225,14523 -223635,COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.13709207,18568 -223655,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14523686,17956 -223669,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccccc1,0,0.13322006,18863 -223707,CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(F)cc2s1,0,0.797664,443 -223712,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12,0,0.6954096,1096 -223725,Cc1cc(C)c2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.62086487,1879 -223735,O=C(c1cccs1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.4192395,5087 -223750,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.18312049,15117 -223765,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCN1CCOCC1,0,0.13106433,19027 -223783,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2)cc1,0,0.20322296,13697 -223791,COc1ccc(N2CCN(S(=O)(=O)c3c(C)n(C)c(=O)n(C)c3=O)CC2)cc1,0,0.15013017,17570 -223796,O=C(NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCCC1,0,0.12483,19463 -223835,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1,0,0.07848492,22476 -223841,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1,0,0.7697772,582 -223847,O=C(NCCSc1ncc(-c2ccccc2)[nH]1)c1ccco1,0,0.2608173,10454 -223856,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1,0,0.17578022,15610 -223885,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.19958411,13969 -223904,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NCc1ccccc1,0,0.26626372,10195 -223909,CC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.27404305,9845 -223911,COc1ccccc1-n1ccnc(SCC(=O)NC2CCCC2)c1=O,0,0.10780182,20723 -223926,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)CC1=O,0,0.07548864,22626 -223927,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)cc1,0,0.072803244,22751 -223928,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1,0,0.21033612,13221 -223929,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC,0,0.18923384,14711 -223936,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1,0,0.10594569,20847 -223946,COc1cc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc(OC)c1OC,0,0.21678486,12841 -223980,CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.14078283,18280 -223982,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.068903126,22886 -224004,COC(CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1)OC,0,0.10551728,20871 -224005,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1998033,13956 -224041,Nc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.26813057,10111 -224067,CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2cc(C)cc(C)c2s1,0,0.47374186,3914 -224072,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.40446863,5444 -224076,C=CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.18534449,14992 -224080,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)c1,0,0.28110185,9510 -224097,O=C1CC2(CCN(C(=O)c3ccccc3Br)CC2)Oc2ccccc21,0,0.15174659,17447 -224141,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.1956805,14253 -224147,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.2200371,12629 -224151,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1,0,0.17840159,15437 -224157,CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3)nc1=O)CCCC2,0,0.13807793,18485 -224160,COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2,0,0.20445047,13615 -224166,Cc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1Cl,0,0.21831125,12743 -224171,COc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)cc1,0,0.5760352,2411 -224179,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCCC2,0,0.13978185,18360 -224188,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NCC1CCCO1,0,0.078077294,22500 -224196,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.1523174,17400 -224238,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)cc1,1,0.349523,6986 -224240,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1,0,0.32223776,7895 -224254,O=C(CSc1nc(=O)n2ccccc2n1)Nc1cccc2ccccc12,0,0.27474803,9809 -224275,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(F)cc1F,0,0.15290727,17354 -224280,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2C)c2ccccc21,0,0.069069445,22881 -224281,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21,0,0.17086105,15959 -224286,Cc1cc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)no1,0,0.166162,16318 -224293,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(C)c1,0,0.21993595,12641 -224298,Cc1csc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)n1,0,0.24812703,11077 -224299,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)cc1,0,0.25249997,10862 -224302,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(Cl)cc1,0,0.39281115,5739 -224303,O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.5319266,2969 -224318,COc1ccc(C(=O)NCCS(=O)(=O)NCC2CCCO2)cc1,0,0.0814715,22355 -224320,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.13175827,18966 -224321,COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.089927256,21926 -224325,CC1CCCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.06999276,22854 -224337,CC1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.12602568,19364 -224357,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c1,0,0.24506259,11223 -224360,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)ccc1F,0,0.31113777,8321 -224366,Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCCN1CCOCC1,0,0.19677724,14170 -224404,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccc(OC)c(OC)c4)nn23)cc1,0,0.12174966,19688 -224417,COc1cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc(OC)c1,0,0.1637062,16526 -224452,Cn1cc(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.114506766,20259 -224466,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.07278337,22754 -224469,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.0726545,22765 -224474,CN(C)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Br)cc2s1,0,0.20750768,13401 -224475,CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(C)cc2s1,0,0.6483072,1584 -224489,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1,1,0.7035159,1045 -224502,CCCCN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.11755639,20006 -224505,CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.06252195,23093 -224514,Cc1cccc(CC(=O)NC2CCS(=O)(=O)C2)c1,0,0.08216841,22321 -224518,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.15364046,17296 -224522,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1C,0,0.24889046,11043 -224523,CCOc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1,0,0.23345129,11838 -224529,COc1ccc(OC)c(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,0,0.19789408,14085 -224551,COc1cccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)c1,0,0.08672163,22108 -224562,COc1ccccc1CCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,0,0.12274327,19616 -224569,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.19004448,14652 -224572,COc1ccc(CCNC(=O)CSc2nc(=O)[nH]c3c2CCC3)cc1OC,0,0.112889424,20366 -224573,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.16369382,16528 -224574,CCN(CC)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,0,0.1249975,19448 -224581,CC(=O)N1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.076375306,22586 -224666,COc1ccc(C(=O)NCCS(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.12385156,19534 -224672,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc(OC)cc1,0,0.1670875,16247 -224689,CC(NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1,0,0.15392973,17276 -224692,COc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,0,0.16984633,16043 -224705,COc1ccc(Cn2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.10955169,20599 -224719,Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.3024376,8664 -224734,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.2120951,13131 -224741,Cc1cccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc12,0,0.1723808,15854 -224755,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccc(F)c1,0,0.108019516,20713 -224767,O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.1741606,15726 -224781,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)no1,0,0.05459978,23255 -224782,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc1,0,0.114389844,20265 -224791,COc1ccc(C(=O)NCCS(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.1006547,21237 -224793,O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.12201049,19663 -224795,O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccccc1,0,0.12810351,19219 -224811,N#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.21609452,12880 -224827,CC(C)CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.4069837,5370 -224828,Cc1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)cc1,0,0.37584144,6184 -224830,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC1CCCC1,0,0.11582697,20159 -224834,CCOC(=O)c1csc(NC(=O)c2ccc3c(c2)OCCO3)n1,0,0.32448995,7822 -224842,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1,0,0.1769039,15538 -224844,Cc1ccc2nc(SCC(=O)NC3CCCCC3)nc(=O)n2c1,0,0.13598773,18648 -224885,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCO2,0,0.15611403,17095 -224906,COc1cccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)c1,0,0.16286235,16585 -224908,COc1ccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)o2)cc1,0,0.11159707,20453 -224910,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1F,0,0.16644862,16297 -224913,O=C(Nc1nnc(-c2ccccc2)o1)C1CCCN1S(=O)(=O)c1cccs1,0,0.09579886,21542 -224925,O=C(COc1cccc2c1CCNC2=O)Nc1cccc(F)c1,0,0.30760226,8457 -224935,Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1,0,0.28288198,9446 -224942,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1,0,0.34716895,7057 -224947,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(F)ccc21,0,0.26100424,10442 -224948,CC(C)c1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.25238976,10865 -224959,Cc1ccn2c(=O)nc(SCC(=O)N3CCC(C)CC3)nc2c1,0,0.061817456,23110 -224973,Cc1ccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc2c1,0,0.17925847,15387 -224974,CC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.1510738,17500 -224985,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCC1,0,0.18528327,14996 -224992,COc1ccc(N2CCN(C(CNC(=O)c3cccs3)c3ccco3)CC2)cc1,0,0.43010104,4831 -225003,CC(C)(C)n1nc2c(c1NC(=O)C1CC(=O)N(c3ccc(Cl)cc3)C1)CS(=O)(=O)C2,0,0.15796961,16952 -225017,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.17110084,15946 -225029,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncccn1,0,0.089792036,21933 -225035,CCOC(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.10448993,20950 -225047,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(C)(=O)=O)CC3)cc1,0,0.2145073,12984 -225055,O=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CC3,0,0.21497662,12948 -225065,COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1OC,0,0.085827485,22149 -225079,Cc1ccc(N2CC(NS(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1C,0,0.24253717,11342 -225084,COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)c1,0,0.28090817,9523 -225094,C=CCC(C#N)(c1ccc(OC)c(OC)c1)c1cnccn1,0,0.2212342,12559 -225097,O=C(O)/C=C/C(=O)c1ccc2c(c1)CCc1ccccc1-2,1,0.73654723,792 -225124,COc1ccc(Cn2nnc3ccccc32)cc1,0,0.25926355,10532 -225131,CCn1cnc2c([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)ccc21,0,0.31385496,8205 -225145,CCN1C(=O)CC(c2ccccc2)CC1=O,0,0.14327236,18098 -225156,O=C(N/C=C/c1ccccc1)c1ccccc1,0,0.5518194,2693 -225161,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Br)cc1,0,0.1963499,14209 -225170,Cc1ccc(C(=O)c2ncc[nH]2)cc1,0,0.30401754,8604 -225173,COc1ccc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])c1,0,0.18654393,14910 -225179,Cc1cccc(C(=O)Nc2nsc(N)n2)c1,0,0.23444869,11786 -225188,CC(=O)N1CC(=O)N/C(=C/c2ccccc2Cl)C1=O,0,0.49302363,3585 -225191,CN(C)c1cc[n+](CC[n+]2ccc(N(C)C)cc2)cc1,0,0.23605146,11697 -225205,O=P(Oc1ccccc1)(Oc1ccccc1)C(O)c1ccccc1,0,0.43627664,4686 -225210,O=P(Oc1ccccc1)(Oc1ccccc1)C(O)c1ccc(Cl)cc1,0,0.7044839,1032 -225211,C=CCC(C(=O)NC(C)c1ccccc1)N1CCOCC1,0,0.16414765,16489 -225218,O=C(NOCc1ccccc1)c1ccccc1,0,0.23190406,11941 -225222,O=C(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.4823616,3769 -225225,CC(Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1,0,0.4195259,5079 -225239,COc1ccc(COC(=O)NC(C(=O)O)c2ccccc2)cc1,0,0.18787016,14814 -225254,COc1cc(C(C)=O)ccc1O,0,0.2213396,12548 -225261,C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24631055,11156 -225267,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.22440098,12363 -225269,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O,0,0.24552344,11200 -225271,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.30100366,8722 -225287,COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.25391448,10797 -225297,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Br)cc1,0,0.3510487,6929 -225307,COc1ccc(CCC(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.32130423,7942 -225321,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.16588809,16337 -225334,CCN(c1ccccc1C)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.29093462,9086 -225374,CC(C)Oc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.10266803,21085 -225378,CCCCC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.072226964,22781 -225385,COc1ccccc1N1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1,0,0.14573169,17925 -225386,Cc1c(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c(=O)n1C,0,0.1938623,14401 -225396,O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCCCCC1,0,0.10931742,20621 -225406,Cc1ccc2nc(SCC(=O)Nc3cccc(F)c3)nc(=O)n2c1,0,0.21542743,12919 -225409,Cc1ccc2nc(SCC(=O)c3ccccc3)nc(=O)n2c1,0,0.23233594,11913 -225428,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1ccco1,0,0.26101807,10441 -225482,CCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cccc(OC)c21,0,0.33468834,7465 -225492,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1,0,0.2374029,11615 -225495,COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1,0,0.3124066,8267 -225497,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1OC,0,0.22104299,12569 -225506,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.14667675,17862 -225508,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1,0,0.190689,14608 -225509,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.15637234,17077 -225515,O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)c(Cl)c1,0,0.5013713,3404 -225519,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc(C)c1C,0,0.37254575,6280 -225523,COc1ccccc1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.117806144,19984 -225524,CCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.13670564,18594 -225532,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.21001118,13245 -225538,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)SCC2,0,0.16033168,16764 -225540,COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SCC2,0,0.18133925,15232 -225561,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc1c32,0,0.34510985,7112 -225566,Cc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.1255173,19410 -225581,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OC)C2,0,0.51047933,3271 -225596,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.29535827,8918 -225598,COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CS(=O)(=O)C3)cc1,0,0.2883574,9195 -225608,CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.47186503,3948 -225613,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCC1CCCO1,0,0.05008452,23326 -225616,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.31365895,8215 -225620,Cc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1,0,0.14933924,17642 -225637,O=C(NCc1ccccc1F)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.23957413,11504 -225670,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1OC,0,0.43206537,4783 -225672,COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.62390256,1852 -225682,CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12,0,0.4344645,4723 -225684,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCCC2,0,0.33777058,7347 -225696,CCOC(=O)N1CCN(C(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1,0,0.12057443,19772 -225745,COc1ccc(-n2nnnc2CNC(=O)c2ccc3ccccc3c2)cc1,0,0.48520926,3727 -225749,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.24776484,11089 -225773,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c(OC)c1OC,0,0.3269521,7723 -225781,COC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.19694892,14155 -225788,COc1ccc(N2CCN(C(CNC(=O)c3ccco3)c3ccco3)CC2)cc1,0,0.38542312,5928 -225811,COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.11088032,20511 -225816,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cccs1,0,0.3994961,5555 -225821,O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)C1=COCCO1,0,0.2189784,12690 -225825,Cc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.31056872,8344 -225826,CN1CCN(C(CNC(=O)C(=O)NC2CCCCC2)c2ccc(F)cc2)CC1,0,0.13045865,19076 -225837,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2,0,0.18686461,14889 -225839,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.22137603,12546 -225850,O=C1CC(NS(=O)(=O)c2cc(F)ccc2F)CN1c1cccc(F)c1,0,0.19714363,14138 -225851,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1ccc(Cl)cc1,0,0.2109761,13181 -225853,O=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1,0,0.09493209,21597 -225854,Cc1cccc(NC(=O)CSc2nc(=O)n3ccccc3n2)c1C,0,0.20119831,13842 -225861,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccn1,0,0.10203206,21126 -225880,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.38862988,5853 -225886,CCC(C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC,0,0.2322177,11921 -225888,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.15740705,16999 -225889,CCCCNc1c(-c2cccc(SC3CCCCC3)c2)nc2ccc(Cl)cn12,1,0.89127886,87 -225896,CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccccc2)C1=O,0,0.27027982,10011 -225912,Cc1ccc(C(O)Cn2nc(C)cc2C)cc1,0,0.24464226,11246 -225917,Oc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.83359027,258 -225922,Cc1ccc(C(O)C(=O)c2ccco2)cc1,0,0.26611006,10206 -225937,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.18151891,15218 -225938,CCN1CCN(C(CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1,0,0.1951653,14300 -225948,O=C(CSc1nc(=O)n2ccccc2n1)N1CCC(Cc2ccccc2)CC1,0,0.1365194,18605 -225951,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1OC,0,0.11137793,20469 -225953,COc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1,0,0.11566975,20169 -225976,O=C(CSc1ccc(-c2ccccc2)nn1)NC1CCCC1,0,0.1534055,17312 -225982,COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.52009004,3136 -225987,CCCCNc1c(-c2cccc(-c3ccc(OC)cc3)c2)nc2ccc(C)cn12,1,0.91087264,57 -225990,CS(=O)(=O)c1ccc(N)c(SSc2cc(S(C)(=O)=O)ccc2N)c1,1,0.35244066,6880 -226012,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O,0,0.22114189,12566 -226017,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.2581204,10582 -226021,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CCCC2)CC1,0,0.116038896,20145 -226036,Cc1cccc(Cn2nnc3ccccc32)c1O,0,0.2727635,9902 -226045,CN(C)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2,0,0.26260278,10372 -226056,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.12709549,19292 -226116,CC(NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.115469575,20185 -226133,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c1,0,0.5356542,2908 -226140,Cc1cccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.18272759,15144 -226147,CCOc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1OCC,0,0.2532237,10836 -226186,Cc1cn2c(=O)c(C(=O)NCc3ccc4c(c3)OCO4)cnc2s1,0,0.30116984,8718 -226202,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1,0,0.15433624,17239 -226230,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3)CC2)cc1,0,0.11182504,20437 -226241,O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1,1,0.93850106,23 -226242,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccncc2)c1,0,0.3150624,8155 -226250,COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1,0,0.15116628,17494 -226251,O=C(NCCCN1CCCC1=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.09508965,21590 -226263,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCC3)nc12,0,0.10009985,21266 -226268,Cc1cccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc12,0,0.19665378,14180 -226274,O=C(NCCO)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.16280155,16590 -226281,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.2104135,13214 -226287,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C(C)C)s2)c(C)c1,0,0.10080888,21224 -226288,CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.33551773,7435 -226292,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.13172111,18967 -226293,O=C(NCC(O)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14018834,18323 -226295,Cc1nc2ccc(NC(=O)CS(=O)(=O)c3ccccc3)cc2s1,0,0.2315248,11966 -226307,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCCO2,0,0.14964499,17616 -226353,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1,1,0.63391984,1754 -226354,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccccc1F,0,0.18033709,15305 -226369,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1nccs1,0,0.15397912,17273 -226371,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3)n(N)c2=O)cc1,0,0.14123923,18254 -226382,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3F)cc3c2N1CCC3,0,0.2888148,9176 -226386,COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1,0,0.39592907,5644 -226394,COc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2,0,0.2644276,10295 -226440,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc(F)c2)CC1,0,0.120012544,19825 -226451,COc1ccccc1NC(=O)CSc1nccn1Cc1ccccc1,0,0.13637385,18618 -226452,O=C(CSc1nccn1Cc1ccccc1)NC1CCCC1,0,0.11311799,20344 -226464,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c(OC)c1,0,0.14039636,18311 -226467,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1,0,0.043034602,23392 -226471,CCN(C1CCCCC1)S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.20410767,13641 -226487,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,0,0.16694704,16256 -226489,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15613995,17091 -226494,O=C(CSc1nc(=O)n2ccccc2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.4635253,4110 -226502,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)no1,0,0.2823355,9466 -226509,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCC1CCCO1,0,0.05344308,23274 -226515,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N(CC)C2CCCCC2)c2ccccc21,0,0.09943656,21308 -226529,Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1,0,0.37056598,6338 -226537,O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.095091,21589 -226544,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1OC,0,0.106436044,20809 -226578,COc1cccc2sc(=NC(=O)CS(=O)(=O)c3ccc(F)cc3)n(C)c12,0,0.46982652,3988 -226584,O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.21013324,13239 -226587,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CC2)CC1,0,0.11451969,20258 -226603,CC1CCCN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.106525965,20805 -226626,Cc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.1690298,16114 -226629,Cc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,0,0.34395468,7160 -226636,COc1ccc(-c2ccc(NC(=O)c3ccco3)cc2)nn1,0,0.18354069,15090 -226680,Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15443453,17233 -226684,CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.089730926,21940 -226694,CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2n1,0,0.3036636,8618 -226704,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cccc(F)c1,0,0.28876713,9179 -226705,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1,0,0.14413868,18031 -226711,Cc1ccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)nc2c1,0,0.4970552,3501 -226713,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)s1,0,0.08259997,22301 -226751,CC1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)CC(C)O1,0,0.08842456,22009 -226767,O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccco1,0,0.36664817,6464 -226783,Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c(c1=O)SCC2,0,0.10902853,20639 -226805,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1,0,0.13317141,18866 -226806,C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O,0,0.6578888,1473 -226816,COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.33417052,7482 -226821,O=[N+]([O-])c1cnc[nH]1,0,0.2215425,12537 -226851,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCC(O)CC2)c1,0,0.12026668,19807 -226918,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.1316524,18975 -226923,COc1ccc(-c2csc(NC(=O)CSc3nnnn3C)n2)cc1OC,0,0.36401963,6538 -226926,CCOc1ccc(OCCC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.18592632,14948 -226945,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Br)cc1,0,0.15605253,17100 -226949,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Br)cc1,0,0.13886175,18427 -226984,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C,0,0.20339417,13679 -227010,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.056465704,23232 -227018,COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.31140268,8307 -227057,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.0691216,22878 -227066,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1,0,0.30318466,8637 -227104,COc1cccc(CN(C)C(=O)CCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1OC,0,0.20475025,13592 -227111,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.07344381,22719 -227123,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.09638996,21504 -227131,COc1ccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.34424093,7148 -227135,COc1cc(C(=O)NNC(=O)COc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1,0,0.0582201,23192 -227150,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.12048011,19783 -227173,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09399678,21661 -227174,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3N3CCCC3)C2=O)cc1,0,0.13826993,18472 -227175,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1C,0,0.13439293,18788 -227196,N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.27471113,9811 -227197,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.11608191,20140 -227211,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.22894228,12099 -227264,CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1,0,0.16799203,16180 -227269,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccc(NC(C)=O)c3)c2)cc1,0,0.2692739,10062 -227275,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.12537001,19426 -227279,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.3050835,8554 -227280,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O,0,0.15281747,17362 -227302,CC(OC(=O)CC1CCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.0988969,21349 -227308,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1C1CC1,0,0.14926474,17644 -227312,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)s1,0,0.15411466,17259 -227327,Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1,0,0.45796838,4229 -227334,CC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1,0,0.13446845,18778 -227376,Cc1ccc(-c2nc(SC(C)C(=O)N3CCCC3)n[nH]2)cc1,0,0.13621575,18633 -227403,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccccc2)c1,0,0.361159,6613 -227409,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3c(Cl)cccc3Cl)c2)cc1,0,0.49701753,3505 -227429,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1,0,0.0961762,21518 -227442,CCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C1CCS(=O)(=O)C1,0,0.0783833,22483 -227453,Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.09529737,21569 -227459,Cc1ccc(C(=O)CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.065028034,23016 -227474,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,0,0.12776908,19250 -227478,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCC1CCCO1,0,0.14185208,18202 -227485,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1,0,0.09966676,21297 -227507,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O,0,0.1329964,18882 -227515,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1,0,0.36402816,6537 -227519,COc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11084805,20512 -227533,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C)cc2)sc(C(=O)N(C)C)c1C,0,0.20018034,13931 -227535,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CC,0,0.06343543,23074 -227539,CCCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.09678049,21486 -227548,O=C1CCC(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)=NN1,0,0.25134546,10918 -227573,Cc1cccc(NC(=O)CNC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)n1,0,0.09300562,21724 -227577,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nccs2)c1,0,0.3766402,6160 -227579,COc1cccc(-c2nnn(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)n2)c1,0,0.06449481,23039 -227585,CC(C)CN(C(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.063597955,23069 -227590,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.25367853,10809 -227607,COCCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.100248255,21260 -227616,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1,0,0.06887337,22887 -227637,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)c1ccccc1,0,0.26290828,10364 -227644,CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.12655328,19329 -227652,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1,0,0.21615985,12877 -227653,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2F)CC1,0,0.26601553,10213 -227659,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.3144165,8181 -227663,CCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10191291,21138 -227664,CC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.18429239,15045 -227676,CC(C)(C)c1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.27884653,9625 -227691,COc1cc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.42639434,4912 -227697,Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1,0,0.16784585,16192 -227711,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.60759366,2020 -227729,Cc1c(C(=O)NCC(c2ccco2)N(C)C)oc2c(Cl)cccc12,0,0.5331284,2951 -227742,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.05616331,23236 -227744,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,0,0.30914918,8394 -227751,O=C(COC(=O)c1cnccn1)N=c1sccn1Cc1ccccc1Cl,0,0.21150124,13158 -227776,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.056715176,23227 -227784,O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.35077077,6939 -227785,Cc1c(NC(=O)C(C)Oc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.23520568,11745 -227793,Cc1cccc(OC(C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.40970337,5303 -227795,C=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1,0,0.2501457,10979 -227796,COC(=O)c1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C,0,0.27593282,9759 -227812,COCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.058586977,23184 -227818,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)cc2)CC1,0,0.3126666,8256 -227828,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CCS(=O)(=O)C1,0,0.11092512,20504 -227830,COc1ccccc1CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.14053743,18304 -227846,O=C(NCCCN1CCCC1=O)c1ccc([N+](=O)[O-])s1,0,0.12658158,19326 -227853,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1,0,0.060067777,23161 -227864,CC(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)N1CCOCC1,0,0.1666012,16286 -227865,COc1ccccc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.13458559,18771 -227886,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.10831073,20698 -227888,CC(C)CN(C(=O)COC(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.056719575,23226 -227892,Cc1ccc(C)c(OCCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.15696897,17032 -227912,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.15969004,16820 -227917,CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)NC1CC1,0,0.080377065,22402 -227935,COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O,0,0.12062918,19771 -227949,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2F)cc1,0,0.13496423,18740 -227959,O=C(NCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15073963,17526 -227960,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1(C#N)CCCCC1,0,0.16892295,16124 -227984,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1,0,0.53016603,2989 -227996,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1033412,21025 -228002,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.08406007,22249 -228017,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1,0,0.0783549,22485 -228018,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(=O)[nH]c1=O,0,0.07904388,22455 -228023,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)C1=O,0,0.124200836,19509 -228032,COc1ccc(CC(=O)Oc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.26272687,10368 -228046,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1,0,0.5003657,3420 -228048,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.073714666,22706 -228053,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.27849972,9643 -228062,CCc1noc(C)c1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.41531536,5185 -228070,Cc1ccc(NC(=O)CNC(=O)c2cccs2)c(O)c1,0,0.15996549,16794 -228077,CCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1OCC,0,0.12498534,19449 -228083,Cc1cccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)c1,0,0.23572098,11714 -228087,Cc1ccc(OCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.19766706,14100 -228092,O=C(COC(=O)C1=COCCO1)Nc1c(F)cccc1F,0,0.06644237,22963 -228099,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O,0,0.06026643,23152 -228105,CN(C(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2578058,10598 -228175,CCOc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.12656018,19328 -228187,O=C(COC(=O)c1ccccn1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.085480765,22169 -228190,CSc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.07713219,22543 -228197,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.06388234,23062 -228198,Cc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1,0,0.52226746,3104 -228207,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.22253379,12474 -228210,CC(OC(=O)CC1CCCCC1)C(=O)Nc1ccc(F)cc1,0,0.12529626,19432 -228227,O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C1=COCCO1,1,0.69812936,1081 -228232,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.22665237,12232 -228238,COc1ccc2oc(C(=O)OCC(=O)N3CCCC3=O)c(C)c2c1,0,0.11529551,20204 -228240,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1,0,0.14363752,18067 -228242,CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnccn2)c2ccccc21,0,0.5347555,2927 -228243,Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.23382331,11811 -228263,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CC1,0,0.06325677,23079 -228274,CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)NC)c1C,0,0.24674147,11136 -228290,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1,0,0.13628626,18627 -228335,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.1925623,14489 -228353,COc1cc(C(=O)NNC(=O)c2cc(=O)[nH]c3ccccc23)cc(OC)c1OC,0,0.30855617,8422 -228357,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC1,0,0.03510242,23438 -228358,CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.13692032,18586 -228365,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.087783106,22043 -228367,Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1S(=O)(=O)N1CCCCC1,0,0.13936304,18390 -228385,Cc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1,0,0.08018297,22412 -228386,COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1,0,0.35223866,6887 -228403,Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.14661738,17866 -228415,O=C(COC(=O)c1cc(Cl)ccc1O)c1ccc2c(c1)OCO2,0,0.44818315,4447 -228423,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.07830872,22489 -228430,CC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1,0,0.10128188,21187 -228436,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC,0,0.101667,21158 -228456,O=C(NCC(=O)N1CCCCCCC1)c1ccccc1Br,0,0.11556138,20178 -228468,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17966695,15356 -228480,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)CC1,0,0.225671,12296 -228499,COc1cccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1OC,0,0.33371603,7499 -228521,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccccc1OC)N1CCCC1,0,0.08237935,22307 -228525,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1coc2cc(C)c(C)cc12,0,0.26172844,10413 -228533,O=C(CNC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08915593,21967 -228544,COc1cc(-c2nnc(COC(=O)CSCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC,0,0.22714728,12195 -228546,COc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cn1,0,0.26016435,10488 -228555,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)ccc1F,0,0.18553875,14980 -228559,CC(C)Cn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21,0,0.18328953,15103 -228634,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1cccc(Cl)c1,0,0.3233827,7857 -228635,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.122956686,19602 -228641,CCOc1ncccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.2545627,10768 -228650,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)CC2OC(=O)c3ccccc32)c1,0,0.30235767,8667 -228660,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCC3)cc2)cc1,0,0.19944339,13978 -228670,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cccc(Br)c1,0,0.3225147,7886 -228688,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.20104769,13858 -228694,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)c(C)s2)c(=O)[nH]c1=O,0,0.096129306,21520 -228701,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1,0,0.18619916,14927 -228708,COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c(C)c2c1,0,0.22488181,12339 -228719,Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.3411627,7243 -228727,COc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.081728235,22340 -228738,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.18653278,14912 -228762,CCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10736905,20750 -228773,CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)NC1C,0,0.20813876,13352 -228775,O=C(COC(=O)C1=COCCO1)Nc1ccc(F)c(F)c1,0,0.060222078,23156 -228810,CCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15361713,17300 -228811,O=C(OCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.19653684,14192 -228812,N#CC1(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])CCCCC1,0,0.17323203,15789 -228814,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O,0,0.104192406,20967 -228846,Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.059449784,23168 -228868,Nn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccccc1F,0,0.10398808,20980 -228870,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(=O)[nH]c1=O,0,0.17981908,15345 -228874,CC(C)Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.25701484,10651 -228879,CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.24302092,11319 -228884,CCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.070555136,22838 -228896,Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1C,0,0.33954233,7295 -228898,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.17502023,15666 -228925,COc1ccc2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1,0,0.26011717,10493 -228970,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O,0,0.13928097,18397 -228982,COCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21261278,13094 -229013,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(F)cc1,0,0.099431604,21309 -229019,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(F)c(F)c1,0,0.110538036,20525 -229022,Cc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1C,0,0.123873584,19532 -229032,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.119449,19869 -229033,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O,0,0.15140298,17479 -229046,Cc1ccc(OCCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.1109051,20506 -229048,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07867082,22470 -229054,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)cc1,0,0.04578327,23378 -229056,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1,0,0.5894147,2247 -229058,COc1ccc2c(C(=O)c3ccc(Cl)cc3)n(CCCC(N)=O)[n+]([O-])c2c1,0,0.45545423,4295 -229061,NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-],1,0.60487765,2049 -229076,Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C,0,0.16342089,16546 -229086,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)[nH]c1=O,0,0.03930365,23421 -229087,Cc1ccc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1,0,0.5683148,2500 -229088,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1,0,0.30393407,8606 -229108,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1,0,0.14870594,17699 -229116,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.15458316,17217 -229118,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.20382291,13657 -229119,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.07905511,22454 -229127,O=C(COC(=O)Cc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.09077497,21865 -229137,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.092505105,21752 -229160,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1,0,0.15372813,17290 -229166,Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1,0,0.07140428,22803 -229173,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1,0,0.123238675,19583 -229184,CC(Sc1nnc(-c2cccnc2)n1C)C(=O)N1CCOCC1,0,0.048661437,23345 -229185,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.0517754,23297 -229192,COc1ccc2oc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c(C)c2c1,0,0.46358103,4108 -229201,CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(C(=O)N(C)C)c1C,0,0.22881767,12104 -229207,COc1ccccc1C(=O)NCCC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.085990146,22142 -229210,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccco3)c2)c(C)c1,0,0.18256332,15156 -229230,COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(OC)c1,0,0.17461929,15688 -229237,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1,0,0.17092893,15954 -229263,O=C(COC(=O)CSc1ccc(F)cc1)NCCCc1ccccc1,0,0.081750564,22339 -229285,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C(F)(F)F)C3)c2)c1,0,0.1810027,15260 -229289,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)nc1,0,0.540637,2831 -229301,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc2c(c1)CCC2,0,0.11821489,19964 -229314,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ncccc2C)cc1,0,0.120496325,19780 -229316,CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2csc(C)n2)o1,0,0.11173412,20445 -229339,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccccc2[nH]1,0,0.16049568,16752 -229349,CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1F,0,0.16480868,16431 -229363,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(C)on1,0,0.11204672,20426 -229387,O=C(NCC(=O)N1CCCCCCC1)c1ccc(Br)o1,0,0.06907407,22880 -229392,O=C(NCCCc1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.13769563,18518 -229396,O=C(COC(=O)c1ccccc1NCCO)NNC(=O)c1cccs1,0,0.15904546,16873 -229404,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1c[nH]c2ccccc12,0,0.22918457,12083 -229406,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CSc1ccc(F)cc1,0,0.05831522,23191 -229416,COc1ccccc1C(=O)NCCC(=O)NC1CCCC(C)C1C,0,0.06547784,23000 -229432,CC(C)CCN1C(=O)c2ccc(C(=O)N3CCCCC3)cc2C1=O,0,0.16014603,16779 -229441,Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.1170539,20047 -229442,O=C(CSc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.11865102,19927 -229446,COc1ccccc1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.19307421,14446 -229448,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.26530454,10249 -229449,CC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.12437433,19497 -229457,COc1ccc(NC(=O)CCOc2ccccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.15271203,17370 -229458,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.07965071,22431 -229475,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.051685005,23301 -229480,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC2CCCCC2)cc1,0,0.1153281,20199 -229507,Cc1ccc(NC(=O)CSCC(=O)N=c2sccn2C)cc1,0,0.1315138,18989 -229551,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccccc2F)c1,0,0.15356465,17304 -229556,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCc1ccc2c(c1)OCO2,0,0.118472,19945 -229558,COc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(OC)c1,0,0.19692375,14161 -229564,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.09059919,21883 -229570,CC12CCC(=O)N1C(C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2,0,0.09484626,21603 -229581,CCc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.10407061,20971 -229587,CCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(=O)N(C)C)c1C,0,0.23394465,11805 -229590,CCN(CC(=O)NCc1cccs1)C(=O)CCC(=O)c1ccc(F)cc1,0,0.12462218,19479 -229601,CN(CC(=O)NNC(=O)CNC(=O)c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.1249226,19454 -229606,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.07899351,22457 -229616,COc1cccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.05147735,23305 -229626,O=C(CCC1CCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.17187634,15895 -229642,C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1,0,0.13592172,18653 -229644,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCCC2)c1,0,0.08163549,22346 -229656,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1,0,0.14481655,17980 -229668,Cc1c(C(=O)NCC2CCCO2)oc2c(Cl)cccc12,0,0.20152046,13813 -229674,COc1cccc(NC(=O)CN(C)C(=O)CSC(=S)N2CCCC2)c1,0,0.072886996,22747 -229695,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccncc2)cc1,0,0.10083272,21223 -229696,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2)cc1OCC,0,0.19271119,14473 -229702,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1=COCCO1,0,0.20909715,13292 -229712,CC(C)Cn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc21,0,0.14066021,18293 -229715,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1F,0,0.41069865,5284 -229733,Cc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.116907984,20066 -229752,COc1ccc(CNC(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.10182332,21144 -229754,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)cc1,0,0.11014348,20554 -229755,O=C(CCNC(=O)c1ccccc1Cl)NCC(c1ccco1)N1CCCC1,0,0.08611082,22130 -229766,O=C(COc1ccccc1F)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2283644,12120 -229769,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2ccccc2cc1O,0,0.586922,2292 -229788,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)c1,0,0.26651588,10182 -229821,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.13737838,18549 -229824,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)cc1,0,0.15857705,16908 -229825,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)c1,0,0.44060823,4591 -229845,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1C,0,0.09717721,21451 -229856,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.12512995,19439 -229876,CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccccc2C)c(=O)[nH]c1=O,0,0.08950254,21955 -229889,CC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.18216588,15185 -229898,O=C(C1=COCCO1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,0,0.14801182,17757 -229911,CSc1ncccc1C(=O)NCC(c1cccs1)N1CCOCC1,0,0.10432953,20960 -229917,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.25996587,10502 -229921,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.3180513,8043 -229945,CC(OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)N(C)c1ccccc1,0,0.2588985,10550 -229959,CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCOCC1,0,0.1407892,18279 -229987,CC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1,0,0.120098084,19819 -229996,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12385956,19533 -230001,CCOC(=O)C1=C(COC(=O)c2cccnc2Cl)NC(=O)NC1C,0,0.21441732,12987 -230010,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.22687091,12212 -230024,COc1ccccc1NC(=O)C(C)OC(=O)CCCc1c[nH]c2ccccc12,0,0.21316926,13064 -230054,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.07815031,22493 -230056,CC(NC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.17193896,15891 -230059,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.39277223,5741 -230061,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccccc2C)sc(C(=O)NC)c1C,0,0.25632703,10683 -230068,COCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05361952,23272 -230080,CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.052177913,23294 -230087,CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1,0,0.08679234,22103 -230097,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1,0,0.12799649,19231 -230103,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c1,0,0.10564159,20865 -230105,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.27731743,9700 -230106,Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.20172313,13799 -230128,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1,0,0.19428882,14362 -230139,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1cccc(Cl)c1,0,0.050460648,23320 -230146,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.4602737,4174 -230147,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.4784468,3841 -230156,COc1cc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.20055823,13894 -230186,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.18951567,14690 -230195,COc1ccc(NC(=O)CN(C)C(=O)CSCc2ccc(C)cc2)cc1,0,0.11320562,20337 -230197,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2)cc1,0,0.19917142,13995 -230203,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.11591842,20150 -230206,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OCC,0,0.44801655,4452 -230217,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O,0,0.29025704,9114 -230236,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(F)cc3)CC2)c(C)c1,0,0.11877138,19919 -230245,Cc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.1564277,17070 -230249,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.39274827,5743 -230257,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.08061673,22393 -230267,C=CCn1nc2ccccc2c1OC,0,0.1882899,14778 -230283,Cc1ccc(F)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1,0,0.060085565,23159 -230288,O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.09841001,21380 -230295,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.2937721,8975 -230298,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C,0,0.28108358,9512 -230299,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCC2)cc1C,0,0.059324462,23172 -230311,COc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(OC)c1,0,0.2158464,12895 -230322,Cc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.11905894,19900 -230323,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(Cl)cc1,0,0.24971077,11000 -230331,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(C(C)=O)cc2)c(=O)[nH]c1=O,0,0.07128222,22810 -230333,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(Cl)cc1,0,0.14970703,17611 -230339,NC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.15457036,17218 -230340,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1,0,0.08344743,22275 -230350,NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.1328619,18888 -230353,COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1,0,0.1199596,19831 -230388,CCc1cc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)sc1C,0,0.12760207,19256 -230392,CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccc(C)cc3)n2)cc1,0,0.2506864,10949 -230397,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)ccc1O,0,0.2246516,12347 -230407,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.32547528,7784 -230408,CCc1ccccc1NC(=O)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.2500227,10982 -230414,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCS(=O)(=O)C1,0,0.15663749,17056 -230420,COc1ccc(C2=NOC(Cn3nc(C(=O)NCC4CC4)cc3-c3ccccc3)C2)cc1,0,0.42171174,5019 -230424,C=CCNCc1ccccc1[N+](=O)[O-],0,0.17307249,15801 -230434,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.06179393,23111 -230443,COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1,0,0.21393228,13016 -230444,CC(C)Cc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.07434128,22682 -230445,COc1cc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc(OC)c1OC,0,0.20596282,13503 -230446,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.07863869,22471 -230456,CCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15953211,16833 -230478,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1cccc(C(F)(F)F)c1,0,0.21888143,12703 -230489,COCCN(C(=O)COC(=O)c1cnc(C)cn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06737271,22934 -230494,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.09729703,21445 -230499,COC(=O)c1ccc(C)c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.03188934,23444 -230502,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCOc1ccc(C)cc1,0,0.17954333,15370 -230518,CCOc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2OC)cc1OC,0,0.32898957,7649 -230521,CCCCC1CCC(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.11588119,20155 -230527,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.076214,22594 -230543,N#Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.15941207,16843 -230553,COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.12893933,19170 -230556,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.22294664,12448 -230572,O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1nnc(-c2ccccc2)o1,0,0.102497645,21095 -230582,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(C)c1,0,0.118524924,19938 -230589,Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)o1,0,0.33882442,7316 -230615,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16312535,16568 -230650,O=C(NCCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2398314,11493 -230674,CC1CCC(NS(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.25306287,10844 -230686,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1,0,0.18912745,14717 -230710,CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1,0,0.4757857,3884 -230726,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.07937018,22441 -230732,COc1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1,0,0.28227198,9467 -230735,O=C(OCc1ccccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.23128536,11983 -230755,CCn1c(SCC(=O)N(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.118514314,19940 -230760,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.08133616,22360 -230766,COc1cc(NC(=O)C2CSC3(C)CCC(=O)N23)c(OC)cc1Cl,0,0.12157346,19699 -230772,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O,0,0.10349086,21014 -230786,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.17137355,15925 -230790,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1,0,0.30030292,8746 -230794,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.81164986,357 -230802,CC1CCCC(C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.10942462,20612 -230811,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(c1)CCC2,0,0.11425066,20274 -230848,CCOc1ccc(S(=O)(=O)NCCC(=O)NC(C)CCc2ccccc2)cc1,0,0.15423064,17249 -230853,O=C(COc1ccccc1)NC1CCSc2ccccc21,0,0.25081158,10944 -230854,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O,0,0.048079483,23350 -230858,COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.13401169,18806 -230864,COc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1,0,0.3790097,6094 -230872,CCCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCCC1,0,0.12782662,19248 -230892,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1Cl,0,0.28387186,9398 -230894,CCN(C(=O)COC(=O)c1oc2ccc(OC)cc2c1C)C1CCCCC1,0,0.24897255,11037 -230902,COc1ccc(N2CCN(C(=O)COC(=O)Cc3cccc(OC)c3)CC2)cc1,0,0.0962013,21515 -230903,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.087080315,22086 -230904,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c1,0,0.14703937,17832 -230916,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2O)c1,0,0.18107194,15254 -230932,Cc1c(NC(=O)COc2ccc3ccc(=O)oc3c2)c(=O)n(-c2ccccc2)n1C,0,0.12394705,19526 -230935,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Cl)cc2)cc1OCC,0,0.100718476,21232 -230936,CC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.1068988,20777 -230938,CC1Cc2ccccc2N1C(=O)COC(=O)c1cc(Br)ccc1O,0,0.26721543,10149 -230944,CCOc1ccccc1C(=O)NCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.17409943,15732 -230974,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13699381,18581 -230987,CC12CCC(=O)N1C(C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2,0,0.1128813,20367 -230988,Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1,0,0.28720832,9247 -230993,Nc1nccnc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.2068982,13435 -231026,CN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1002394,21262 -231063,Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13800533,18490 -231071,O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14750627,17789 -231075,CCCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCCC,0,0.13946593,18382 -231095,Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1,0,0.10036453,21255 -231115,CN(Cc1cccs1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.15851839,16912 -231125,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.08222585,22319 -231126,COc1ccc(N2CCN(C(=O)COC(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1,0,0.4218071,5015 -231136,COc1ccccc1C(=O)COC(=O)Cn1c(C)csc1=O,0,0.10898436,20644 -231141,Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cn1,0,0.39944014,5557 -231148,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.07008971,22849 -231149,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10021869,21263 -231180,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2ccccc2n1,0,0.26147228,10424 -231183,Cc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.0969516,21472 -231213,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC1CCCCC1=O,0,0.12187073,19677 -231214,Cc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.28066778,9530 -231229,Cc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.116876945,20069 -231249,CCOC(=O)C1=C(COC(=O)CCOc2ccccc2C)NC(=O)NC1C,0,0.23368202,11819 -231262,CCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17212428,15875 -231266,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.16037717,16758 -231268,Cc1ccc(NC(=O)CSCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c(C)c1,0,0.25794646,10592 -231275,Cc1ccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.09900474,21341 -231304,CCOc1ccccc1OCC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.3647903,6514 -231306,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.08171586,22342 -231316,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1,0,0.05396755,23267 -231337,O=C(COc1cccc(Cl)c1)Nc1ccccc1N1CCCCC1,1,0.51927537,3148 -231362,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1,0,0.061411366,23121 -231374,Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.28585863,9307 -231380,CC1CCCC(C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.13322467,18862 -231411,CCOC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)NC2(C)C,0,0.66551685,1391 -231427,Cc1ccsc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.22856241,12111 -231429,N#Cc1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.2883761,9194 -231445,CCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)C1CCS(=O)(=O)C1,0,0.06639246,22968 -231447,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.12143515,19711 -231453,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.09337582,21693 -231471,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.25501078,10743 -231473,COC(=O)c1ccc(COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.18679175,14895 -231475,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.080276355,22405 -231479,CCCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C,0,0.4007,5531 -231498,Cc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1[N+](=O)[O-],0,0.11708594,20046 -231502,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1N1CCCC1,0,0.37489298,6214 -231526,CC(OC(=O)c1cc(Br)ccc1O)C(=O)NC1(C#N)CCCCC1,0,0.24160868,11398 -231532,COCCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11716206,20036 -231566,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.2876176,9235 -231588,CCC(C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.103622615,21004 -231590,CCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.18741344,14848 -231591,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.051860142,23295 -231592,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cc1,0,0.1414951,18229 -231606,Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.20613147,13490 -231607,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1,0,0.12568198,19394 -231617,CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O,0,0.3063234,8509 -231623,Cc1cc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1C(C)C,0,0.20706183,13422 -231630,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.07750221,22524 -231639,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NC)c1,0,0.06065875,23144 -231647,CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C1CCS(=O)(=O)C1,0,0.06692508,22951 -231658,CCCCn1c(N)c(N(CCC(C)C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.07111448,22820 -231665,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.13835992,18468 -231675,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3ccco3)CC2)cc1C,0,0.06282067,23086 -231677,CCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.21561177,12907 -231680,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc(Cl)c1,0,0.36409813,6532 -231681,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.06770737,22922 -231695,Cc1ccc(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.24080299,11445 -231715,O=C(Cc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13049498,19073 -231762,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(C)o2)cc1,0,0.14992051,17587 -231770,CC(C)(C)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12769955,19252 -231776,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)CC1,0,0.10394539,20985 -231810,Cc1ccoc1C(=O)NCCNC(=O)c1occc1C,0,0.2065165,13463 -231811,CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20546332,13543 -231825,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.09651787,21499 -231859,C=CCNc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.12626526,19347 -231865,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1Cl,0,0.15952682,16834 -231873,COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.25019836,10977 -231874,CCNCC(=O)Nc1c(C)cccc1C,0,0.14172822,18211 -231880,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1,0,0.28085586,9525 -231886,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.19130406,14556 -231912,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0,0.2464977,11147 -231914,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.57440686,2434 -231916,Nc1ncc2[nH]cnc2n1,0,0.16860826,16143 -231921,CC(=O)OCC[N+](C)(C)C,0,0.19708247,14142 -231931,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.29004058,9124 -231975,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.22494926,12336 -231976,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.1895607,14689 -231980,CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1,0,0.13348214,18845 -231985,COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.24803124,11082 -231996,CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.25704142,10649 -232009,CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O,0,0.16510941,16400 -232014,COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12,0,0.13414936,18799 -232019,CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1OC,0,0.22366287,12407 -232023,CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.24348097,11307 -232048,COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2,1,0.6603759,1446 -232066,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1,0,0.34401056,7158 -232085,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)c1ccccc1,0,0.251651,10900 -232087,Cc1cnc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cn1,0,0.17907378,15396 -232104,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.16802551,16179 -232120,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)cc1,0,0.10506706,20908 -232128,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.2636384,10332 -232129,COc1ccc(N2CCN(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.087929524,22036 -232130,COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCc5ccccc54)C3=O)CC2)cc1,0,0.16128585,16697 -232131,CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.1398763,18352 -232136,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2ncsc2c1,0,0.15367398,17293 -232142,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c(C)s1,0,0.1817227,15209 -232151,COc1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1OC,0,0.06552666,22997 -232153,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1,0,0.06753216,22930 -232159,O=C(CC1OC(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.33571708,7429 -232161,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.15921094,16856 -232167,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.16138493,16691 -232169,O=C(CCNC(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.06931708,22871 -232176,COc1cc(C#N)ccc1OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.0779484,22507 -232186,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.024839021,23451 -232195,Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(N)s2)c(C)c1,0,0.1527338,17367 -232196,Cc1occc1C(=O)NNC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.116488226,20108 -232201,CCC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccoc2C)C1=O,0,0.097202525,21450 -232213,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCC(C(F)(F)F)C1,0,0.21284178,13086 -232219,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)c1,0,0.086929545,22093 -232238,CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.10608556,20837 -232256,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.13082358,19045 -232257,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13872744,18438 -232275,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.15662347,17057 -232288,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.06301328,23081 -232289,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.1279512,19239 -232297,Cc1cccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c1O,0,0.33581716,7425 -232308,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.10997966,20565 -232317,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1,0,0.16663559,16281 -232318,CC1CC(C)CN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.08915068,21969 -232327,CN(C(=O)COc1ccc(-c2nnco2)cc1)C1CCS(=O)(=O)C1,0,0.0677541,22918 -232342,CCc1cccc(C)c1NC(=O)COC(=O)CNC(=O)c1cccs1,0,0.06243544,23097 -232349,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12511514,19440 -232361,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12179177,19685 -232385,Cc1cc(C(=O)N2CCN(c3ccccc3O)CC2)c(C)o1,0,0.34500593,7115 -232403,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(Cl)c1,0,0.17650871,15558 -232428,CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.2081929,13346 -232438,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccnc1,0,0.071638346,22797 -232444,Cc1ccccc1OCC(=O)NCC(C)(C)N1CCOCC1,0,0.14364126,18066 -232447,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1,0,0.1366921,18597 -232454,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.055462845,23242 -232487,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O,0,0.13108693,19025 -232509,CCOc1ccccc1N1CC(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O,0,0.20214905,13772 -232513,CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.099846505,21280 -232519,COc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1,0,0.08410692,22247 -232520,CC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(S(N)(=O)=O)cc1,0,0.30894598,8403 -232521,CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(S(N)(=O)=O)cc1,0,0.23758453,11606 -232522,COc1ccc(-c2cc(C(=O)N3CCCCC3)c3ccccc3n2)cc1,0,0.70984524,990 -232534,CCOc1ccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)cc1OCC,0,0.26934242,10058 -232540,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccncc2)c1,0,0.11803293,19972 -232553,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(OC)cc1OC,0,0.38995653,5815 -232566,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2nc[nH]c2c1,0,0.17371283,15761 -232584,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1=COCCO1,0,0.09067281,21872 -232607,COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1Cl,0,0.266337,10192 -232613,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.18741943,14845 -232621,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1,0,0.074397266,22677 -232634,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1,0,0.28532052,9328 -232637,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.07614217,22600 -232652,COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c([N+](=O)[O-])cc1OC,0,0.22986823,12054 -232660,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.12317858,19589 -232665,CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1,0,0.14729644,17811 -232666,CC1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)C1,0,0.08529329,22181 -232672,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O,0,0.13425899,18792 -232682,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCO2)c(=O)[nH]c1=O,0,0.09683838,21482 -232702,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCOc1ccccc1,0,0.090757206,21867 -232735,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.16946204,16085 -232742,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.28874165,9180 -232763,O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCOCC1,0,0.28353122,9419 -232768,Cc1cccc(NC(=O)CNC(=O)c2ccco2)n1,0,0.10124784,21190 -232770,Cc1ccc(CN2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1,0,0.16498767,16412 -232785,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1,0,0.25895044,10547 -232797,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NC(C)c1ccccc1,0,0.26414242,10309 -232804,O=C1CCC(C(=O)OCc2nnc(-c3ccccc3)o2)=NN1,0,0.12733926,19273 -232815,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.1907191,14605 -232817,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(C/C=C/c2ccccc2)CC1,0,0.102770604,21076 -232826,COc1ccccc1C(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.07381938,22701 -232827,COc1ccccc1C(=O)NC(=O)COc1cc(Cl)ccc1Cl,0,0.28541458,9324 -232870,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1,0,0.13804013,18487 -232886,CCc1noc(C)c1C(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O,0,0.09309709,21712 -232900,O=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.07384336,22699 -232916,Cc1ccsc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.20373869,13664 -232917,COCCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.085683726,22156 -232920,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1,0,0.09836581,21386 -232921,CSc1ccc(Cl)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.15964319,16825 -232925,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)oc(C)c12,0,0.20010155,13938 -232929,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1,0,0.03610219,23433 -232933,CCc1noc(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14519303,17960 -232952,N#CC1(NC(=O)COc2ccc3ccc(=O)oc3c2)CCCCC1,0,0.19350927,14425 -232957,Cn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15479554,17201 -232977,CCOC(=O)C1=C(COC(=O)c2ccccc2[N+](=O)[O-])NC(=O)NC1C,0,0.2551825,10737 -232978,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.48524922,3726 -232999,Cc1ccnc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.121124275,19737 -233011,Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1260952,19361 -233014,Cc1cccc(C(=O)NCC(=O)Nc2ccncc2)c1,0,0.069506764,22864 -233060,COc1ccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c(OC)c1,0,0.08179182,22336 -233063,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.07399069,22691 -233064,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.16248193,16610 -233072,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1,0,0.14814016,17745 -233077,CC(OC(=O)CNC(=O)c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.092270136,21769 -233081,COc1ccccc1C(CNC(=O)C(C)Oc1ccc(Br)cc1)N1CCCC1,0,0.27381757,9855 -233083,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCCC2=O)cc1,0,0.34152266,7234 -233085,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)c1C,0,0.113268904,20331 -233088,COc1ccccc1C(CNC(=O)CCNC(=O)c1ccccc1Cl)N1CCCC1,0,0.086035475,22136 -233102,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NNC(=O)c1ccncc1,0,0.13403466,18804 -233106,CCOc1ccc(CCNC(=O)COC(=O)c2c(OC)cccc2OC)cc1OCC,0,0.13035484,19079 -233121,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.29556274,8912 -233124,O=C(OCC(=O)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.165345,16388 -233131,Cc1ccc(C(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)o1,0,0.093269765,21701 -233158,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.16604203,16325 -233178,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1,0,0.2383136,11563 -233179,Cc1ccc(C(=O)NCC(=O)N2CCCC(C(F)(F)F)C2)s1,0,0.0909625,21850 -233181,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.12671946,19318 -233196,CC(C)CN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.118466996,19946 -233204,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.136287,18626 -233209,CC(=O)c1ccc(-c2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)o2)cc1,0,0.3502302,6963 -233213,O=C(NCCN1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.42159748,5024 -233219,O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.19085684,14592 -233293,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2c(Cl)cccc2Cl)c1,0,0.64866155,1580 -233313,Cc1cc(Cn2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)on1,0,0.39580393,5646 -233317,O=C(Nc1ccccn1)c1ccc(C(=O)c2ccccc2)cc1,0,0.15997706,16791 -233325,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O,0,0.053795177,23268 -233327,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.040834293,23410 -233344,COc1cc2ccccc2cc1C(=O)N1CCOCC1,0,0.13554364,18679 -233382,CCN(CC)C(=O)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.19328418,14438 -233395,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccc(C)cc1,0,0.3001816,8750 -233420,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1,0,0.48305482,3753 -233437,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CCC3)CC2)c(C)c1,0,0.043960303,23388 -233446,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.21665277,12848 -233477,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.04293945,23393 -233483,N#CC1(NC(=O)CSc2ccccn2)CCCCC1,0,0.18910827,14719 -233502,COc1cc(C(=O)NNC(=O)c2cccn2C)cc(OC)c1OC,0,0.16892935,16123 -233540,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC(C)OC(C)C3)ccc2C)cc1,0,0.2172845,12806 -233547,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1sc2ccccc2c1Cl,0,0.14791985,17761 -233552,O=C1CC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN1Cc1ccccc1Cl,0,0.07353655,22714 -233555,COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.073895015,22695 -233560,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09321153,21707 -233565,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1,0,0.6184552,1900 -233570,CC(C)OCCCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.14755017,17784 -233571,O=C(COC(=O)Cc1ccc(F)cc1)NC(=O)NC1CCCCC1,0,0.07349323,22717 -233573,C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O,0,0.41300085,5236 -233578,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1,0,0.14943537,17634 -233579,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.23458333,11780 -233580,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)COc1ccccc1,0,0.04866377,23344 -233583,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1,0,0.15918836,16859 -233586,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1,0,0.145356,17949 -233607,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCC(C(F)(F)F)C1,0,0.12979932,19117 -233610,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.07118898,22816 -233613,O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.21555783,12911 -233630,Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1CC1CCCO1,0,0.22654574,12240 -233643,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.10314586,21040 -233679,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccs1,0,0.24248931,11346 -233680,C=CCNCc1ccc(C(=O)NCCCCCCC)cc1[N+](=O)[O-],0,0.56942576,2485 -233694,O=C(COC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.293427,8988 -233704,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2CCCC2)c(=O)[nH]c1=O,0,0.0637963,23065 -233712,O=C(COc1ccc(F)cc1)Nc1nnc(C2CC2)s1,0,0.10555106,20870 -233732,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccccn2)cs1,0,0.19819877,14065 -233733,CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1C,0,0.14984024,17595 -233738,CN(Cc1ccccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22191305,12503 -233751,CC1CCN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.03197541,23443 -233755,Cc1noc(C)c1CSCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.17437747,15711 -233766,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3c(C)noc3C)CC2)cc1C,0,0.12890624,19175 -233772,O=C(COc1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1,0,0.3822705,6010 -233785,C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0,0.2424881,11347 -233789,COC(=O)c1cc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1,0,0.19428293,14363 -233793,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncccn1,0,0.079592444,22435 -233794,CCCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.16623476,16314 -233816,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1oc2ccc(OC)cc2c1C,0,0.4482618,4445 -233824,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)NC1CCCCC1C,0,0.120863505,19759 -233826,COCCN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14281328,18130 -233888,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1,0,0.19928868,13987 -233910,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.32387784,7845 -233911,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1,0,0.06874431,22892 -233914,CCCn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.15766437,16973 -233917,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1,0,0.07231512,22777 -233925,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.31515968,8148 -233935,CCOc1ccc(OCCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.24259786,11340 -233953,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)cc1,0,0.061182328,23131 -233959,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2sccc2C)c1,0,0.19303495,14449 -233962,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1,0,0.04389351,23389 -233997,Cc1ccc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.049460635,23334 -234001,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.1085439,20683 -234006,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.1856174,14973 -234007,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3nc(CC)c(CC)nc3c2)cc1OCC,0,0.4845289,3732 -234017,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.18878265,14742 -234019,CN(CCOc1ccccc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.051141143,23311 -234026,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2N2CCCC2)no1,0,0.13797222,18494 -234041,COCCN(C(=O)COC(=O)C(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20877184,13311 -234046,O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.13486882,18748 -234055,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.09308927,21714 -234058,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1cc(C)cc(C)c1,0,0.22110869,12567 -234087,CCOc1ccc2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.09766467,21420 -234089,Clc1cc(Cl)c(Cl)cc1Cl,0,0.54451233,2793 -234098,O=C(COc1ccc(F)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.35010907,6969 -234127,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.10425482,20963 -234129,COCCN(C(=O)COC(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15719011,17014 -234136,Nc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.24166802,11396 -234137,CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O,0,0.17901988,15400 -234141,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.14423995,18025 -234157,COCCn1c(SC(C)C(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.11032003,20542 -234197,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCOCC2)cc1,0,0.22150367,12539 -234210,CN(c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.25163245,10903 -234230,COC(=O)c1cc(NC(=O)COC(=O)C2CCC2)cc(C(=O)OC)c1,0,0.054912623,23251 -234235,Cc1ccc(SCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.07826327,22490 -234256,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.3386702,7321 -234259,CC(C)CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.10849301,20689 -234272,O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)C1=COCCO1,1,0.661372,1435 -234273,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1,0,0.42735666,4896 -234292,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1C,0,0.2272759,12187 -234303,O=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccccc1,0,0.06645621,22962 -234364,O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14388585,18053 -234370,COCCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1cccc(C)c1,0,0.09663511,21491 -234372,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Cl)cc1,0,0.12051766,19779 -234379,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1,0,0.2962053,8885 -234396,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.19023363,14644 -234405,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.22634314,12257 -234406,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.15777595,16965 -234433,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)c1,0,0.070157886,22848 -234442,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)nc2n1,0,0.08176285,22337 -234444,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,0,0.08070695,22387 -234457,CCCCCN(C(=O)CCC(=O)OCc1cc(C)ccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11723178,20031 -234465,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1[N+](=O)[O-],0,0.08570065,22155 -234478,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1,0,0.29009,9122 -234501,Cc1ccccc1-c1nnn(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)n1,0,0.15109387,17499 -234507,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.15839061,16920 -234508,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2893875,9149 -234530,O=C(CNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,0,0.14491193,17975 -234544,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)nc1,0,0.20890032,13304 -234547,CC(OC(=O)CCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.19915065,13997 -234550,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.052190576,23292 -234603,CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccn2)c1,0,0.13596934,18649 -234605,O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14409007,18037 -234612,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.03915896,23423 -234624,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1,0,0.39452165,5689 -234635,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.09606558,21524 -234679,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncs1,0,0.13887401,18425 -234683,CN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.23210436,11932 -234701,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.21298923,13073 -234719,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1=COCCO1,0,0.08090387,22382 -234722,Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O,0,0.106309876,20818 -234726,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.06510334,23015 -234727,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(F)c(F)c(F)c1F,0,0.6629826,1420 -234731,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.10579549,20859 -234745,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0,0.18897144,14731 -234748,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1,0,0.16492051,16418 -234753,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCC(O)CC2)cc1,0,0.5118509,3255 -234759,COc1ccc(OCCCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.075333245,22636 -234787,CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.23629059,11681 -234790,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)n1,0,0.29115295,9075 -234791,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.44211805,4565 -234834,COc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.10872696,20665 -234847,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1,0,0.4624025,4127 -234864,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(F)cc2)cc1,0,0.1279385,19241 -234868,CC(NC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1Cl,0,0.11127496,20476 -234876,CCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.18868856,14753 -234888,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2207936,12584 -234893,Cc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)s1,1,0.52379674,3080 -234894,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.09134448,21830 -234902,Cc1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)n1,0,0.38754827,5881 -234908,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.11987658,19837 -234917,Cc1noc(C)c1COc1ccc(C(=O)Nc2ncccc2O)cc1,0,0.39391455,5704 -234930,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(F)cc1,0,0.18503816,15011 -234937,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ncccc2O)cc1,0,0.22274455,12462 -234950,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.10124944,21189 -234951,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1,0,0.7211529,913 -234986,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccccc1,0,0.27947587,9596 -235001,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C,0,0.09536962,21566 -235009,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.07061051,22835 -235010,CCc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.27201703,9931 -235016,Cc1sc2nc(CSCC(=O)Nc3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.41880405,5098 -235022,CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07501531,22651 -235054,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.1623134,16624 -235064,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.11550209,20182 -235067,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2C)cc1,0,0.12094708,19753 -235068,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.11290298,20365 -235073,CCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0748929,22658 -235077,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.20758907,13393 -235108,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.67851996,1257 -235119,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,0,0.4251197,4941 -235126,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.3784398,6115 -235136,Nc1ccc2[nH]ncc2c1,0,0.22807285,12143 -235144,CCc1noc(C)c1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11083746,20513 -235145,CCCCN(C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.24589819,11184 -235147,CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc21,0,0.25323826,10835 -235164,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccn1,0,0.11114913,20489 -235183,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.13472092,18758 -235191,COc1cc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc(OC)c1,0,0.20425026,13634 -235193,CN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11171584,20446 -235213,O=C(COC(=O)CNC(=O)c1ccccc1)NCCNC(=O)COC(=O)CNC(=O)c1ccccc1,0,0.07457898,22672 -235220,Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.32870936,7664 -235260,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.4171116,5145 -235274,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.19078033,14598 -235281,Cc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.07989071,22423 -235289,COc1cc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1O,0,0.077732556,22514 -235334,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.1380607,18486 -235351,Cc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c(C)c1,0,0.76102,643 -235361,O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4F)C3C2=O)cc1,0,0.31326145,8232 -235369,Cc1cccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.48601994,3719 -235370,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,0,0.21635897,12863 -235382,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0,0.12363621,19554 -235392,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.40112796,5516 -235394,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.17636263,15568 -235405,COCCN(C(=O)COC(=O)/C=C/c1ccc(SC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09727805,21447 -235425,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1,0,0.42308056,4988 -235427,Cc1ccc(-c2cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c3ccccc3n2)cc1,0,0.7888994,483 -235429,CCCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12576807,19382 -235433,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N(C)c1ccccc1,0,0.15576953,17136 -235455,O=[N+]([O-])c1ccc2cn[nH]c2c1,0,0.19337282,14432 -235464,CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1,0,0.7781503,542 -235488,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nn12,0,0.31986743,7984 -235502,O=C(COc1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21590444,12889 -235516,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O,0,0.30123955,8712 -235519,CCCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.050086506,23325 -235529,CC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccnn1C(C)C,0,0.17062575,15978 -235537,CCOC(=O)C1=C(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)NC(=O)NC1C,0,0.32585463,7769 -235541,CCc1nnc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)s1,0,0.3085092,8425 -235546,C=CCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.18455295,15030 -235548,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17607921,15583 -235550,Cc1cccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.2137866,13026 -235555,COCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20383152,13656 -235557,Cc1ccc(OCC(=O)NNC(=O)CSC(=S)N2CCCC2)cc1,0,0.07617978,22596 -235562,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C(N)=O)c2)CC1,0,0.16733769,16233 -235571,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0,0.22739887,12180 -235588,CCCC(=O)OCC[N+](C)(C)C,0,0.19721402,14133 -235593,COCCCn1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0,0.50706184,3323 -235611,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.45426202,4320 -235614,O=[N+]([O-])c1ccccc1Nc1ccccc1,0,0.28930563,9151 -235619,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,1,0.48367274,3744 -235666,CCN(CC)C(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.18874414,14746 -235673,COc1cccc(NC(=O)C(C)(C)C)c1,0,0.20670402,13447 -235697,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1F,0,0.6053482,2042 -235704,Cn1nc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.4828902,3755 -235713,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.4202397,5065 -235753,CCCCCC[N+](=O)[O-],0,0.39002642,5812 -235761,CSc1ccc(C=O)cc1,0,0.42853305,4868 -235786,CCOCCn1[nH]c2ccccc2c1=O,0,0.20137374,13830 -235789,COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.18006007,15323 -235792,O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.12286297,19609 -235798,O=C(O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.10234557,21106 -235801,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.25908336,10540 -235809,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.317172,8070 -235811,C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8763498,127 -235824,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.392607,5747 -235831,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.33434778,7477 -235844,c1ccc(NC2=NCCN2CC2CCCCCC2)cc1,0,0.2402066,11473 -235845,C[C@H]1CN=C(Nc2ccccc2)N1CCc1cccc(F)c1,0,0.27939466,9599 -235874,C[C@H]1CN=C(N(C)C)N1CC1CCCCC1,0,0.15545754,17154 -235880,CC1CCC(CN2CCN=C2N(C)C)CC1,0,0.17768003,15488 -235885,c1ccc(NC2=NCCN2CC2CCCCC2)cc1,0,0.24551508,11202 -235888,CCN1CCN=C1Nc1ccccc1,0,0.18366632,15080 -235897,N=c1ccn2c(n1)O[C@H]1[C@@H](CO)[C@H](O)O[C@H]12,0,0.314163,8192 -235902,COC(=O)C(N)Cc1ccc(Cl)cc1,0,0.22826432,12130 -235936,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0,0.2888714,9174 -235938,CNC(C)(C)Cc1ccccc1,0,0.3333356,7510 -235958,O=C1C=C2C=C[C@@H]3CC2(O1)[C@H]1CCCCN31,0,0.5136585,3232 -235974,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2,0,0.72123724,912 -235985,C=CCN1C[C@@H](C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,0,0.29750282,8844 -235998,O=C(O)C(O)C(O)C(O)C(O)C(=O)O,0,0.14180335,18206 -236004,COc1ccc2[nH]c3c(c2c1)CCNC3,0,0.38813645,5866 -236013,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0,0.38715914,5886 -236016,CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O,0,0.10234305,21108 -236022,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,0,0.41193208,5259 -236038,COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O,0,0.5565728,2630 -236054,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1,0,0.7531593,690 -236065,COC1(C2=NCCN2)COc2ccccc2O1,0,0.28814253,9210 -236086,NC[C@H](O)c1ccc(O)c(O)c1,0,0.2079495,13367 -236091,C[N+](C)(C)CCOC(N)=O,0,0.16537343,16387 -236110,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.38003853,6070 -236123,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.419602,5075 -236130,Cc1ccc(S(=O)(=O)N2CC(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.3192421,8008 -236143,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1,0,0.44302195,4548 -236160,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.39566115,5653 -236169,C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.4635665,4109 -236181,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC(C)c1ccccc1,0,0.17330767,15785 -236184,CCCCN1CCN=C1N(C)C,0,0.15844852,16917 -236188,CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1,0,0.1899318,14664 -236190,CN(C)C1=NC[C@H](Cc2ccccc2)N1CCc1cccc(F)c1,0,0.32347345,7854 -236191,COC(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.22816767,12138 -236205,NCC(O)c1cc(O)c(O)cc1F,0,0.28695703,9266 -236208,NC(C(=O)O)c1cc(=O)[nH]o1,0,0.16632378,16308 -236223,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1,0,0.33602062,7420 -236267,OC[C@H]1NC[C@@H](O)[C@@H]1O,0,0.22646144,12250 -236288,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12,1,0.8172681,328 -236301,c1ccc2c(c1)-c1cccc3cccc-2c13,0,0.80825245,378 -236317,O=C(O)CNC(=O)C(CS)Cc1ccccc1,0,0.11124819,20480 -236339,COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1,0,0.29549086,8914 -236410,CN1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1,0,0.18360302,15086 -236411,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1,0,0.4725807,3934 -236426,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCCc1ccccc1,0,0.11957834,19857 -236457,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.11778749,19985 -236458,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.4789325,3832 -236462,Cn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C(F)(F)F,0,0.14940594,17637 -236474,N#Cc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08697724,22090 -236477,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccn1,0,0.20071056,13883 -236491,Cc1ccc(OCCNC(=O)c2ccc(C)o2)cc1,0,0.2359872,11701 -236497,COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.22178838,12518 -236510,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.22829647,12127 -236532,COc1ccc(C(CNC(=O)COc2ccccc2)N2CCCCC2)cc1,0,0.18050204,15296 -236549,Cc1cc(C)cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.06791437,22912 -236566,Cc1ccc(/C=C/C(=O)OCC(=O)NC(C)c2ccccc2)o1,0,0.2582355,10578 -236573,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.05902593,23175 -236596,CSc1ncccc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2054097,13549 -236601,CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15320832,17329 -236619,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.083643354,22268 -236623,CN(C(=O)CSc1nc2ccccc2o1)C1CCCCC1,0,0.19405308,14386 -236628,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.2334798,11836 -236639,O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17203785,15881 -236660,COCCNc1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)s1,0,0.18870331,14750 -236683,O=C(Cc1cccs1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18065688,15290 -236701,Cc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-],0,0.13443772,18784 -236711,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3cccc(C)c3)CC2)cc1,0,0.11207036,20425 -236716,CC1CC(C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1,0,0.09359686,21685 -236725,Cn1c(Cc2ccccc2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.14906712,17666 -236738,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.054589096,23256 -236739,Cc1cccc(NC(=O)CNC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c1C,0,0.3123004,8272 -236748,O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10421636,20966 -236764,CC(Oc1ccccc1F)c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.29670233,8865 -236767,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12,0,0.34541938,7105 -236778,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2)cc1,0,0.4236046,4969 -236779,CSc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.34309196,7193 -236797,N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.042023037,23395 -236824,O=C(COC(=O)c1ccc(O)cc1O)NC(=O)NCc1ccccc1,0,0.23927604,11521 -236830,CC1CCCCC1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.058017112,23198 -236840,COc1ccc(C)cc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.13989243,18351 -236845,NS(=O)(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.089627646,21946 -236872,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1F,0,0.28759313,9237 -236899,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C,0,0.120901965,19756 -236904,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)nc1,0,0.32417357,7833 -236922,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2cc(C)ccc2C)c(=O)[nH]c1=O,0,0.21666324,12846 -236926,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCC1,0,0.23957351,11505 -236934,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccc(OC)cc1,0,0.15360531,17301 -236953,CN(C)CCNC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.10280191,21070 -236954,COc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nc(C)cc(C)n4n3)cc2)cc1,0,0.53894097,2857 -236963,CSc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.17831074,15443 -236978,O=C(CCC1CCCC1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.19529721,14292 -236983,O=C(NCCOc1ccc(Cl)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.23136693,11978 -236987,CCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(-n2cccn2)cc1,0,0.2602475,10484 -236989,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sccc1C,0,0.19707733,14144 -236992,N#Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.03630214,23431 -236995,CN1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.09172541,21806 -236996,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.14813456,17746 -236997,COCCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1,0,0.13569091,18673 -237004,N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.090678506,21871 -237015,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.041270413,23407 -237023,Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,0,0.16094106,16722 -237025,Cc1cccc(OCCCC(=O)NNC(=O)c2ccccn2)c1,0,0.11608787,20139 -237034,Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1,0,0.16750588,16224 -237047,COc1ccccc1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.057152912,23214 -237053,COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.4195584,5077 -237067,O=C(COC(=O)c1ccc2ccccc2c1O)Nc1ccccc1,0,0.3551864,6784 -237082,COc1cccc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.20374882,13661 -237087,O=C(COc1ccccc1Br)N1CCNC1=O,0,0.14925618,17645 -237088,COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.17115398,15943 -237098,COC(=O)CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.06681908,22954 -237099,CC(C)n1ncc2c(C(=O)Nc3ccc(C#N)cc3)cc(C3CC3)nc21,0,0.40506658,5426 -237106,COc1ccccc1N1CC(C(=O)OCC(=O)Nc2cc(C)on2)CC1=O,0,0.055648543,23241 -237115,Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)s1,0,0.5752119,2425 -237135,COc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1,0,0.5467202,2765 -237137,CCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.16627076,16311 -237149,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC,0,0.24180357,11391 -237164,O=C(COC(=O)c1ccccc1F)NC(=O)NC1CCCC1,0,0.11928291,19880 -237165,CCCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.057944342,23199 -237172,COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.42147532,5030 -237174,Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1cc(Cl)ccc1Cl,0,0.11126752,20477 -237198,O=C(CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1)NC1CC1,0,0.21669373,12844 -237203,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccc(-c2ccccc2)cc1,0,0.49481112,3555 -237204,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1,0,0.10483963,20923 -237233,O=C1Cc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2N1,0,0.20271403,13738 -237264,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCCC1c1cccs1,0,0.22540961,12317 -237269,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,0,0.07638677,22585 -237276,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CCCO1,0,0.08205281,22328 -237284,O=C(CNc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15294631,17350 -237304,O=S(=O)(c1ccc(Br)s1)N1CCN(CCc2ccccc2)CC1,0,0.23517127,11747 -237328,CCOc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.3432278,7185 -237339,Cc1cc(NC(=O)c2ccoc2C)ccc1Br,0,0.3958687,5645 -237340,CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.092415735,21758 -237351,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCC2)C1,0,0.106299296,20820 -237352,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2cc(F)ccc2F)C1=O,0,0.08831816,22017 -237353,CC1CCCN(CC(O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1,0,0.18142019,15228 -237356,COc1cccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.14324576,18103 -237374,CCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1,0,0.4679995,4015 -237387,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccnn1C1CCCC1,0,0.20019388,13929 -237406,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.20702729,13427 -237429,COc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.27920157,9607 -237431,Cc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.31991544,7982 -237432,CC(=O)Nc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.12412514,19513 -237438,Nc1c(N(Cc2ccco2)C(=O)c2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.35478023,6799 -237452,CCOc1ccccc1N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.27349436,9865 -237457,COc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)cc1OC,0,0.2109212,13187 -237464,Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1C,0,0.3247014,7814 -237465,COc1ccc(C(=O)NC(=O)COC(=O)c2ccc(C)o2)cc1,0,0.14293317,18122 -237473,Cc1nc(Cc2nnc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)o2)cs1,0,0.068968974,22884 -237491,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ncnc2sccc12,0,0.5254385,3059 -237507,NC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1,0,0.10283161,21067 -237510,CC1(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CCS(=O)(=O)C1,0,0.094052225,21652 -237514,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CCCCC3)CC2)cc1,0,0.14916989,17658 -237519,Nc1c(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.48065343,3800 -237521,CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.1397115,18365 -237529,Cc1cccc(N2CCN(C(=O)CN3C(=O)NC(C)(C4CC4)C3=O)CC2)c1C,0,0.11253516,20391 -237547,Cc1cccc(OCC(=O)OCC(=O)N2CCCc3ccccc32)c1C,0,0.18308862,15120 -237555,N#Cc1ccc(CN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1,0,0.1779961,15467 -237567,O=C(c1ccco1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1,0,0.41793603,5127 -237584,Cc1nn(CC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C,0,0.08721494,22080 -237608,Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.049325425,23336 -237615,CSc1nc2ccc(NS(=O)(=O)c3ccc(CNC(C)=O)cc3)cc2s1,0,0.4383073,4643 -237624,CC(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.29537126,8916 -237673,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1,0,0.1965047,14195 -237690,CCCCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.05174509,23299 -237695,Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.13246937,18909 -237726,CN1C(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C(=O)C12CCCCC2,0,0.08740839,22069 -237731,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O,0,0.13772479,18515 -237737,Cn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1C1CC1,0,0.1320283,18949 -237766,O=C(Nc1ccccn1)c1cc(-c2ccc(Cl)s2)nc2ccccc12,1,0.8315944,266 -237779,Cc1ccccc1N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1,0,0.4495959,4417 -237787,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC1CC1,0,0.43515417,4707 -237788,CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1,0,0.14135118,18239 -237793,CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.15058638,17540 -237814,CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3F)c2O1,0,0.17074725,15970 -237817,COc1cc(OC)cc(C(=O)NCC(=O)OC2CCCCC2=O)c1,0,0.08487099,22202 -237822,CC1CCC(NC(=O)Cn2cnc3sccc3c2=O)CC1,0,0.10069353,21235 -237827,CC1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O,0,0.08179316,22335 -237829,CCOC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1,0,0.17937872,15382 -237837,COc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.20141938,13825 -237841,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.3281798,7686 -237858,Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.13945541,18383 -237869,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.41527212,5187 -237888,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.13477471,18754 -237897,Cc1ccccc1CC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.09749356,21431 -237904,COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2F)c(=O)[nH]c1=O,0,0.15101099,17509 -237905,CSCc1cccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.12452922,19484 -237908,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.12277095,19614 -237945,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.15813996,16939 -237951,COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.18921535,14713 -237961,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)C2=O)cc1,0,0.09654773,21495 -237962,COc1ccc(CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1OC,0,0.39201337,5765 -237971,CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(-n2ccnc2)cc1,0,0.14530003,17951 -237984,Cc1sc2ncnc(N3CCC(C(=O)N4CC(C)SC4=Nc4ccc(Cl)cc4)CC3)c2c1C,0,0.8254317,288 -237997,Cc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)s1,0,0.27845782,9646 -238033,Cc1c(C(=O)NNC(=O)c2ccncc2)oc2ccccc12,0,0.14729622,17812 -238057,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccccn1,0,0.052298963,23288 -238061,O=C(CSc1ccc(Br)cc1)NCC1(N2CCCCC2)CCCCC1,0,0.23367159,11820 -238062,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCC,0,0.04086313,23409 -238079,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)N2CCCCC2)cc1,0,0.08129175,22362 -238083,CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.23467426,11774 -238090,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCC(C)CC3)c2)CC1,0,0.107854545,20719 -238091,COc1cccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.24065037,11454 -238094,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.16076924,16731 -238096,CCC(C)n1c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc2c1=O,0,0.07694461,22558 -238108,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1,0,0.061743245,23113 -238118,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc2ccccc12,0,0.23447244,11782 -238121,COc1ccccc1C(=O)NCC(=O)N1CC=C(c2ccccc2)CC1,0,0.436501,4679 -238126,CCCN(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.0737315,22705 -238129,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1,0,0.12723626,19280 -238132,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)cc1OCC,0,0.47451973,3901 -238181,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1c[nH]c2ccccc12,0,0.23578191,11709 -238198,Cc1ccc(CN2CC(C(=O)NCCCn3nc(C)cc3C)CC2=O)cc1,0,0.09806709,21407 -238199,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.15808299,16945 -238218,COc1ccccc1OCCNC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.07328436,22725 -238247,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1,0,0.26371557,10329 -238249,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.17765066,15491 -238269,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.19222163,14506 -238276,COc1cc(C(=O)NCC(=O)NCCCSc2ccccc2)cc(OC)c1OC,0,0.15860398,16905 -238277,COc1ccccc1OCCNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.104597196,20941 -238281,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.2227076,12465 -238282,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.073743746,22703 -238284,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.18211532,15189 -238293,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.17348452,15778 -238294,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.11961255,19853 -238297,CSCCC(NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C,0,0.06526268,23007 -238316,NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.13231686,18922 -238334,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(C)o3)c2)cc1,0,0.19948247,13975 -238338,CN(C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1,0,0.27001548,10022 -238343,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.104623705,20937 -238347,Cc1cccc(NC(=O)CNC(=O)CN2CCN(C)CC2)c1C,0,0.090609126,21877 -238360,COc1ccccc1C(=O)NCC(=O)NCCSc1ccc(Br)cc1,0,0.15731661,17008 -238375,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cn1,0,0.27305746,9890 -238389,CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(F)cc3s1)CS2,0,0.23807925,11574 -238420,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.1484033,17725 -238425,CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCCC1)CS2,0,0.15853964,16910 -238426,CN(CCOc1ccc(Cl)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.09447591,21628 -238450,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1,0,0.1638296,16513 -238459,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1Cl,0,0.16511637,16399 -238486,COCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.08877567,21989 -238503,CCOc1cc(C(=O)OCc2ccc(OC)cc2)ccc1OCC(=O)N1CCOCC1,0,0.13492619,18743 -238509,CCc1noc(C)c1C(=O)Nc1nnc(C(CC)CC)s1,0,0.1355411,18680 -238543,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.105291165,20888 -238556,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.5367047,2893 -238600,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.09482316,21607 -238636,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)C1,0,0.115311675,20200 -238640,O=C(Cn1c(=O)cnc2ccccc21)NNC(=O)c1ccccc1Cl,0,0.203265,13692 -238648,COCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16121896,16701 -238650,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.06695282,22949 -238657,O=C(CC1CCCC1)NNC(=O)c1ccc(Br)cc1,0,0.102156304,21117 -238667,COc1ccccc1NC(=O)C(C)OC(=O)CSCC(=O)Nc1cc(C)on1,0,0.0838398,22259 -238677,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.4932784,3581 -238689,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.20484488,13586 -238694,CC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10958816,20598 -238698,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.33723545,7366 -238709,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1,0,0.046751462,23368 -238718,CCOC(=O)C1CCCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C1,0,0.124665104,19475 -238723,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCC1CCCO1,0,0.061994612,23104 -238735,Cc1ccc(S(=O)(=O)CCC(=O)OCCOc2cccc(Br)c2)cc1,0,0.23745944,11610 -238736,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.05726878,23211 -238745,Cc1ccc(C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.15208337,17418 -238750,Cc1cc(C)n(CCCNC(=O)c2ccco2)n1,0,0.108714044,20668 -238757,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.32980338,7623 -238775,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)c2)cc1,0,0.13994524,18344 -238781,COc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1OC,0,0.234925,11764 -238803,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.16649748,16295 -238810,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1COc2ccccc2O1,0,0.10977726,20578 -238830,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccccc2C(C)CC)C1,0,0.104300424,20961 -238834,Cn1cccc1C(=O)NNC(=O)COc1ccccc1Cl,0,0.14799604,17758 -238869,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCC(=O)c1ccccc1,0,0.18116198,15246 -238880,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.46693242,4045 -238884,O=C(NCC(=O)N1CCCCCCC1)c1ccccc1Cl,0,0.11715537,20038 -238890,CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06411467,23055 -238895,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(Br)c2)NC(=O)NC1C,0,0.4737726,3913 -238934,COc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.10567207,20863 -238938,O=C(Nc1ccccc1N1CCCC1)C1=COCCO1,0,0.1871109,14872 -238950,CCC(C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1)c1ccccc1,0,0.27230543,9918 -238973,CC1CCCN(C(=O)CNC(=O)c2cccs2)C1,0,0.067058265,22942 -238976,O=C(NNC(=O)c1cc(F)c(F)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.34525555,7110 -238980,Cc1ccc(CC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.14919755,17655 -238988,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn2ccccc2n1,0,0.12798278,19235 -238990,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CC1CCCCC1,0,0.050106496,23324 -238992,CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22958998,12065 -239001,Cc1cccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1C,0,0.1571204,17020 -239004,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.48945552,3650 -239015,O=C(NCC(=O)N1CCCCCCC1)c1ccco1,0,0.1027774,21074 -239034,CCCCc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.16456826,16449 -239042,COc1cc(OC)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC,0,0.35742515,6720 -239079,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(F)c(F)c(F)c1F,0,0.26589012,10218 -239083,COc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1OC,0,0.41860572,5110 -239098,CCN(C(=O)CSc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.083068736,22285 -239099,COCCN(Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.13090682,19038 -239108,Cc1ccccc1C(=O)N1CCC(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)CC1,0,0.12135982,19718 -239116,CCN(C(=O)CSc1nccn1C)c1cccc2ccccc12,0,0.09122441,21834 -239120,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)Oc2ccc(F)cc2)c1,0,0.16461086,16446 -239131,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc(F)cc1Cl,0,0.1073975,20749 -239142,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1CCCCC1C,0,0.09904751,21335 -239176,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.3403469,7271 -239196,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OCC,0,0.7070592,1014 -239201,CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccncc1,0,0.08758988,22060 -239213,Cc1ccc(CN2CC(C(=O)N3CCN(c4ccccc4Cl)CC3)CC2=O)cc1,0,0.18663801,14902 -239221,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1888426,14738 -239227,Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C,0,0.40141588,5507 -239231,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1,0,0.5084911,3307 -239250,CCc1noc(C)c1C(=O)N(CC)CC(=O)NCc1ccc(Cl)cc1,0,0.06333621,23076 -239251,Cc1c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)oc2ccccc12,1,0.34034592,7272 -239267,CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)ccc1OCC(=O)N1CCOCC1,0,0.0416179,23403 -239269,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1,0,0.05747708,23207 -239272,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C,0,0.79336,461 -239277,Cc1nc(-c2ccc(F)cc2)c(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)s1,0,0.27964723,9589 -239284,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.08622783,22128 -239304,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCN1CCOCC1,0,0.059364833,23171 -239305,O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09979556,21285 -239311,COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1OC,0,0.11627478,20126 -239313,O=C(NCC(=O)N1CCCCCCC1)c1ccc(Cl)cc1,0,0.0974154,21432 -239314,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1C,0,0.12181178,19682 -239316,COc1ccccc1C(CNC(=O)C1COc2ccccc2O1)N1CCCC1,0,0.19620673,14219 -239320,COc1ccccc1C(CNC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O)N1CCCC1,0,0.16978194,16051 -239329,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,0,0.2713847,9964 -239344,CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13574024,18665 -239345,CCC1CCc2sc(C(=O)NCC3CCCO3)cc2C1,0,0.16246614,16611 -239350,CCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1113989,20468 -239384,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05736048,23209 -239407,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.11551565,20181 -239412,Cc1ccc(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)cc1,0,0.37501243,6207 -239419,CCOC(=O)C1=C(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.23545079,11725 -239421,Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1,0,0.121756785,19687 -239426,COCCNc1nnc(SCC(=O)NNC(=O)c2ccco2)s1,0,0.11004676,20561 -239453,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OCC,0,0.17982587,15344 -239467,CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.1512227,17489 -239484,Cc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.15182179,17440 -239488,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.28860387,9185 -239500,CCOC(=O)C1CCCN(C(=O)C(CCSC)NC(=O)COc2ccccc2)C1,0,0.05142699,23306 -239516,O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.20478512,13590 -239520,Cc1ccc(NC(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1Cl,0,0.10105219,21210 -239525,Cc1cc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1Cl,0,0.23969555,11500 -239533,CCOc1ncccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,1,0.17211328,15876 -239550,CCCCn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.21781442,12767 -239552,COc1ccc(N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1,0,0.40771803,5354 -239555,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC2C)c(F)c1,0,0.11325875,20333 -239568,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F,0,0.123689264,19549 -239573,COc1ccccc1C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.117557235,20005 -239579,CC(=O)c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.067829944,22915 -239580,Cc1csc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1,0,0.08211621,22324 -239584,O=C(COC(=O)CNC(=O)c1ccccc1)NC1CCCC1,0,0.03778197,23429 -239622,COc1ccccc1CNC(=O)COC(=O)Cc1cccc(F)c1,0,0.07573517,22615 -239625,CCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.16318019,16564 -239628,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.2476758,11094 -239634,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccco1,0,0.12313299,19594 -239637,O=C(CSc1nc2ccccc2c(=O)n1CCCO)NC1CC1,0,0.15280388,17363 -239639,CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.11967789,19848 -239640,Cc1ccc(C(C)NC(=O)COC(=O)C2=COCCO2)cc1C,0,0.12122276,19731 -239686,CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.20330393,13684 -239693,CC(C)c1ccccc1NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.23427981,11794 -239703,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06671087,22957 -239725,CCCCn1c(N)c(N(C)C(=O)c2ccc(OCC3CCCO3)cc2)c(=O)[nH]c1=O,0,0.08783402,22040 -239726,COC(=O)c1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)ccc1OC,0,0.2911299,9078 -239728,Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.25728893,10635 -239752,Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)cc1F,0,0.2609951,10443 -239765,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.12351006,19565 -239766,COc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)cs2)cc1,0,0.46434253,4089 -239768,CCOc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.22649536,12246 -239780,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1N1CCCC1,0,0.14593874,17908 -239789,Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C,0,0.18007773,15317 -239792,O=C(Nc1nccs1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.10294288,21061 -239824,CC1Cc2ccccc2N1CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17153344,15915 -239826,O=C(NCCOc1ccccc1F)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.20227142,13763 -239841,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc(F)c1,0,0.06297221,23082 -239848,CCCCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.13103832,19030 -239866,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(N)cc(N)n1,0,0.10510202,20903 -239868,O=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.3788325,6105 -239876,O=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(F)cc1,0,0.066261664,22971 -239897,O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1,0,0.25426283,10783 -239913,COc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.24914238,11028 -239934,CCC(C)N(C(=O)COC(=O)CN=C1NS(=O)(=O)c2ccccc21)C1CCS(=O)(=O)C1,0,0.101474345,21176 -239936,CCCCN(C(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.03534769,23437 -239939,O=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.10192232,21136 -239970,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1,0,0.20382129,13658 -239983,Cc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.26037088,10477 -239999,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCC1,0,0.051144276,23310 -240013,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1,0,0.0905168,21887 -240014,O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.44024104,4603 -240018,CCCC(C)NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.15860206,16906 -240023,COc1ccccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.12706943,19294 -240029,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1,0,0.2947027,8942 -240032,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.051633637,23303 -240040,Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc2ccccn12,0,0.13145274,18994 -240055,COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N,0,0.2623741,10383 -240081,COc1cc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc(OC)c1,0,0.09844744,21377 -240094,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1C,0,0.07253496,22768 -240118,O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)cc1,0,0.32636285,7751 -240126,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccco3)CC2)c1C,0,0.13522165,18714 -240140,Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C,0,0.094489105,21626 -240155,O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(C(F)(F)F)cc1,0,0.28307402,9435 -240159,O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,0,0.27570152,9774 -240165,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1C,0,0.086013824,22139 -240173,CCOc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.10936676,20616 -240190,COC(=O)c1cccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1,0,0.078178845,22492 -240215,C/C(=N\NC(=O)COc1cccc(Br)c1)c1ccc2c(c1)OCCO2,0,0.3784202,6116 -240225,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC1CCS(=O)(=O)C1,0,0.21766868,12778 -240241,Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16773212,16205 -240243,COc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.109012604,20642 -240268,COC(=O)c1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.14463407,17992 -240274,Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)NC5(CCCC5)C4=O)cc3)sc2c1,1,0.6119147,1970 -240276,COc1ccccc1NC(=O)C(C)Sc1nccn1C,0,0.065736175,22992 -240291,CSc1ccccc1NC(=O)COC(=O)CCCOc1ccc(C)cc1,0,0.06738739,22933 -240298,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(Cl)ccn2)c1,0,0.71974045,924 -240319,Cc1nnc(SC(C)C(=O)N(C)C2CCCCC2)n1N,0,0.08127316,22364 -240322,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc(F)cc(F)c1,0,0.09798471,21411 -240330,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)c1,0,0.15595245,17113 -240341,CC(C)CC1NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O,0,0.12825036,19211 -240358,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCOCC3)c2n1,0,0.3255289,7781 -240360,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2F)CC1,0,0.16392867,16505 -240362,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.06914421,22877 -240368,CCCn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)[nH]c1=O,0,0.16408601,16496 -240374,O=C(COc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.11010883,20556 -240377,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.29639778,8873 -240387,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.12203594,19661 -240401,COc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1,0,0.2575151,10617 -240407,COc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC,0,0.19460046,14343 -240422,CNc1snc(C)c1C(=O)OC(C)C(=O)NCc1ccccc1,0,0.22930385,12079 -240460,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.27181217,9938 -240462,Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15264681,17377 -240478,COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1,0,0.44586167,4492 -240486,CC(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.206518,13462 -240490,Cc1ccc(OCC(=O)NC2CCCC(C)C2C)c([N+](=O)[O-])n1,0,0.1709351,15953 -240494,CC1CCC(NC(=O)CSc2nnnn2C)CC1,0,0.099084154,21334 -240503,O=S(=O)([O-])c1cc(O)ccc1O,0,0.239101,11532 -240509,CN(C)N=Nc1nc[nH]c1C(N)=O,0,0.19785672,14086 -240513,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,0,0.21380943,13024 -240514,COc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC,0,0.5759553,2412 -240525,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1Cl,0,0.3762934,6169 -240526,Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16348644,16540 -240532,CN(C(=O)COC(=O)C1=COCCO1)C1(C#N)CCCCC1,0,0.13465609,18768 -240552,COc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1,0,0.1603432,16762 -240559,O=C(CSc1ncnc2sccc12)NCc1ccc2c(c1)OCO2,0,0.42615557,4917 -240586,O=C(COc1ccc(-n2cnnn2)cc1)Nc1cc(Cl)cc(Cl)c1,0,0.26951605,10049 -240588,N#Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.11316905,20339 -240591,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.070494644,22839 -240602,COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC1,0,0.22778259,12159 -240605,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C,0,0.19504061,14315 -240610,CC(C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1,0,0.050039086,23328 -240612,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.43105072,4810 -240626,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C)cc1,0,0.189423,14696 -240653,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC1,0,0.1227184,19619 -240656,Cc1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.23594308,11703 -240687,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(F)cc1,0,0.33920306,7309 -240701,O=C(COc1cc(Cl)ccc1Cl)N1CCNC1=O,0,0.17149076,15920 -240711,COc1ccc(CCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.4139791,5218 -240737,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.110227704,20548 -240746,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.16682807,16265 -240748,CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1,0,0.4425863,4560 -240757,Cc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)c(C)n1C1CC1,0,0.17048381,15987 -240782,O=C(Nc1ccc2c(c1)OCO2)C1CC1,0,0.15970835,16818 -240792,CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)s1,0,0.103115395,21042 -240800,Cc1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C,0,0.14720167,17819 -240814,CC(c1ccccc1)N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,0,0.15338077,17314 -240840,O=C1CN(S(=O)(=O)c2ccccc2Cl)CCN1,0,0.11636552,20119 -240845,COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)cc1,0,0.28612402,9297 -240853,COc1ccc(CNC(=O)CCC(=O)c2ccccc2)cc1,0,0.17026761,16006 -240868,CCCCn1c(N)c(N(C(=O)CSc2nnc(C)n2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.047406748,23361 -240876,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCCC3C(=O)O)cc2)CC1,0,0.15716444,17015 -240885,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Nc1ccccc1,0,0.06515624,23013 -240888,O=C(COC(=O)c1c[nH]c2ccccc12)NC1CCCCC1,0,0.13656047,18603 -240894,CC1CC(C)CN(C(=O)COC(=O)c2c[nH]c3ccccc23)C1,0,0.10719525,20758 -240896,O=C(NCCc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15986466,16804 -240901,CCCn1c(SCC(=O)NC2CCC(C)CC2)n[nH]c1=O,0,0.06098495,23138 -240943,CC(=O)Nc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)ccc1O,0,0.13925144,18399 -240949,O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1cccc(F)c1,0,0.083801985,22262 -240952,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.07269493,22762 -240953,Cc1cccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c1O,0,0.59414953,2198 -240960,CCOc1ccc(OCCCC(=O)ON=C(N)c2ccccc2Cl)cc1,0,0.32782713,7693 -240977,Cc1cc(Br)ccc1NC(=O)CNC(=O)CNc1cccc([N+](=O)[O-])c1,0,0.19250108,14492 -240987,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.087345734,22074 -241013,CCN(CC)C(CNC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccco1,0,0.1987305,14027 -241028,CC(C)(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.12807791,19224 -241032,CCOCCCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.14699313,17834 -241045,CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccc(OC)cc2)c1C,0,0.2951787,8926 -241050,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc3ccccc23)c(OC)c1,0,0.26922202,10065 -241055,O=C1NCCO1,0,0.19346002,14429 -241056,Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1,0,0.38260823,6000 -241058,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)c(F)c1F,0,0.2020039,13781 -241069,COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,0,0.15979165,16816 -241076,Cc1ccc(C(=O)NNC(=O)CCOc2cccc(C)c2)cc1,0,0.11224082,20415 -241094,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCCC1,0,0.13508981,18725 -241105,CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)cc1,0,0.31460863,8171 -241143,COc1cc(OC)c(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1Cl,0,0.15606001,17099 -241148,CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NC3CC3)s1)C2=O,0,0.029621966,23448 -241149,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCC2CCCO2)C1=O,0,0.077430755,22527 -241153,O=C(NCCc1ccc(F)cc1)c1ccc2nccnc2c1,0,0.2444489,11258 -241170,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F,0,0.12182794,19680 -241194,N#Cc1c(/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)sc2c1CCCC2,0,0.7807288,526 -241197,O=C(COC(=O)c1c(F)cccc1F)NCc1ccc2c(c1)OCO2,0,0.1417183,18213 -241200,N#CCC(=O)Nc1ccc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.09996164,21272 -241202,CC1CCCC(NC(=O)COC(=O)c2cccnc2Cl)C1C,0,0.10892225,20647 -241229,COc1ccc(NC(=O)COC(=O)C2CC2)cc1S(=O)(=O)N1CCCCC1,0,0.052680932,23285 -241234,CCCn1c(SCC(=O)N2c3ccccc3CC2C)n[nH]c1=O,0,0.086191505,22129 -241244,COc1cccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.07435458,22680 -241248,Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.08346631,22273 -241260,Nc1cc2c(cc1Cl)N(Cc1ccccc1)C(=O)CO2,0,0.6162403,1923 -241267,N#CCCN(C(=S)NC(=O)c1cccs1)c1ccccc1F,0,0.19852313,14041 -241283,COCCn1c(N)c(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O,0,0.20438458,13619 -241290,CC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.23497431,11761 -241314,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.073840015,22700 -241329,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.29612428,8893 -241337,O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1,0,0.26950824,10050 -241342,CC(=O)c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.07004629,22851 -241361,Cc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1,0,0.10351411,21011 -241362,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1C,0,0.12800135,19230 -241367,Cc1cccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C,0,0.16015787,16777 -241368,COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1,0,0.06728782,22938 -241370,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.2844788,9370 -241376,N#CCCN(C(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.08778061,22044 -241382,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(Br)cc1,0,0.15592226,17115 -241396,Cc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.2148691,12956 -241397,O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,0,0.16256203,16609 -241411,CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1,0,0.12585907,19375 -241444,O=S(=O)(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1,0,0.34484702,7124 -241446,O=c1c2ccccc2ccc2ccccc12,0,0.6396069,1680 -241458,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccc(F)cc3)C2SC1,0,0.1183749,19953 -241472,CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.2092637,13287 -241477,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.57367146,2444 -241480,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C,0,0.65935946,1457 -241481,COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(C)(Cc2ccc(OC)c(OC)c2)C1=O,0,0.17350815,15775 -241515,O=C(O)c1ccccc1N=N/C(=N/Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1,0,0.40903962,5320 -241521,CCN(CC)CCn1c(NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.4490879,4425 -241524,Cc1c(Cl)cccc1NC(=O)CNC(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.17407723,15735 -241525,COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.2860416,9299 -241535,N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.1606952,16740 -241550,Cc1nc2nc(SCc3ccccc3)nn2c(C)c1C,0,0.24119118,11429 -241559,Cc1cc(C)c(NC(=O)Nc2ccccc2)c(C)n1,0,0.35061544,6950 -241564,N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10640072,20810 -241589,O=C(NOCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.19394898,14394 -241593,CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.3332429,7512 -241595,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(F)cc3)C2SC1,0,0.17904285,15399 -241602,Cc1ccsc1C(=O)OCc1cc(=O)n2ccsc2n1,0,0.23066397,12016 -241609,Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20566924,13525 -241617,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.20529781,13556 -241638,CC(C)Cn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.21033087,13222 -241643,CC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccn1,0,0.15107356,17501 -241666,COc1ccc2nc(SCC(=O)NC(C)c3ccccc3)[nH]c2c1,0,0.3536219,6855 -241669,O=C(C[n+]1ccccc1)N/N=C/c1ccccc1Cl,0,0.19557697,14262 -241680,CCN1C(=O)C(=O)N(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O,0,0.095638186,21550 -241685,Cc1ccsc1C(=O)N(C)C1CCS(=O)(=O)C1,0,0.12633674,19343 -241688,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.25221515,10872 -241689,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.099426456,21310 -241695,CCOc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.14714703,17825 -241716,COc1ccc(OCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.08455769,22225 -241727,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccccc3)nc2n1,0,0.0668485,22952 -241731,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccs1)C2=O,0,0.090768754,21866 -241744,O=C(CN1CCN(C(=O)c2cncn2-c2ccccc2)CC1)Nc1ccccc1Cl,0,0.19032282,14635 -241751,O=S(=O)(NC1C2CC3CC(C2)CC1C3)c1ccccc1,0,0.23851326,11553 -241780,CC(Sc1nnc(C(C)Oc2ccccc2F)o1)C(=O)NCc1ccc2c(c1)OCO2,0,0.2572038,10637 -241788,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1c(C)noc1C,0,0.22912247,12087 -241813,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1,0,0.38602993,5916 -241827,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.32947937,7633 -241831,Cc1cc(C(=O)NNC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)o1,0,0.3798096,6078 -241840,CCN(CC)c1ccc(C(=O)NNC(=O)CNC(=O)c2ccco2)cc1,0,0.13523102,18713 -241842,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.2268248,12218 -241843,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.19676521,14171 -241847,N#Cc1ccc(OCC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.17997381,15331 -241855,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.12874615,19181 -241867,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)cc1Cl,0,0.17587414,15601 -241873,Nn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1C1CCCCC1,0,0.085626654,22161 -241875,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09257301,21746 -241892,COc1ccc2nc(SCC(=O)NC3CCCCC3C)[nH]c2c1,0,0.20790307,13370 -241908,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.28897744,9170 -241927,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.22135301,12547 -241928,Cc1cc(C)c(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c(Cl)c1,0,0.12592152,19367 -241944,Cn1c(N)c(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(=O)n(C)c1=O,0,0.12890723,19174 -241954,CCN(C(=O)CSc1nc2ccc(O)cc2c(=O)n1-c1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1,0,0.08380484,22261 -241964,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.30212447,8680 -241966,Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1,0,0.07277282,22756 -241998,CC1CC(C)CN(C(=O)COC(=O)c2ccc3ccccc3n2)C1,0,0.118921116,19910 -241999,COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(OC)c1,0,0.087388024,22070 -242000,N#C/C=C/N1CCN(C(=O)c2ccco2)CC1,0,0.40838286,5339 -242004,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCCC2=O)cc1,0,0.10850635,20688 -242010,COc1ccc(C(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.075979315,22605 -242026,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,0,0.16594195,16333 -242033,Cn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O,0,0.1893008,14704 -242039,COc1ccccc1CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.21432598,12994 -242049,Cc1cc(OCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1Cl,0,0.18798654,14801 -242052,CNc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.18752326,14833 -242077,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cn1,0,0.2762164,9746 -242083,COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.4276404,4889 -242093,O=C(c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.09483691,21605 -242100,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.07707417,22547 -242118,CC(C)n1nccc1NS(=O)(=O)c1ccccc1,0,0.1711731,15942 -242124,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC2)c1,0,0.18791312,14810 -242145,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21855688,12727 -242156,CC1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.3357664,7427 -242157,CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.13628557,18628 -242160,COc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1,0,0.16110264,16713 -242174,Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)s1,0,0.14815441,17743 -242195,CCN(CC)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,0,0.123132825,19595 -242203,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.108584955,20676 -242251,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(Br)c1,0,0.3605226,6635 -242253,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.08786381,22039 -242279,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(Cl)cn1,0,0.03291201,23441 -242285,COc1cc(OC)cc(C(=O)NC(C(=O)OCn2nnc3ccccc3c2=O)C(C)C)c1,0,0.14740628,17799 -242287,CN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.09336839,21694 -242310,COc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCCCC1,0,0.14088091,18272 -242315,N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.081597045,22348 -242340,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1C,0,0.19342108,14430 -242345,COCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CC(C)OC(C)C2)c(OC)c1,0,0.14512078,17964 -242358,O=C(/C=C/c1ccccc1)OCC(=O)N1CCCC1,0,0.19623488,14217 -242359,CC1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.09380315,21670 -242371,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ncccn1,0,0.084781624,22210 -242373,CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1nc2nc(C)cc(C)n2n1,0,0.1104645,20531 -242376,COc1cccc(CNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.37728518,6151 -242398,O=C(COc1cccc(F)c1)NNC(=O)Cc1ccc(Br)cc1,0,0.17505948,15658 -242421,Cc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.2844973,9369 -242422,Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)c1,0,0.24512927,11221 -242424,Cn1nc(C(=O)Nc2ccccc2N2CCOCC2)ccc1=O,0,0.1082317,20703 -242433,CC(C(=O)NC1CCCc2ccccc21)N1C(=O)C2CCCCC2C1=O,0,0.1411033,18258 -242447,COc1ccc2c(CC(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1,0,0.078606784,22472 -242469,CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2,0,0.1505659,17542 -242472,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.18691033,14886 -242475,CC1CCCCC1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.16016297,16775 -242481,O=C1CN(C(=O)COC(=O)c2cccs2)c2ccccc2N1,0,0.14558132,17936 -242484,CC1CCCC(C)N1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.14337443,18090 -242493,COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-],0,0.12910523,19159 -242507,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCC1,0,0.20790294,13371 -242515,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1298144,19114 -242522,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.13064522,19059 -242543,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.42950866,4844 -242546,C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.14760664,17781 -242559,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.112192355,20417 -242561,CCNc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.23021442,12037 -242581,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1F,0,0.15984696,16810 -242595,O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.23240305,11909 -242607,Cn1cc(C(=O)OCC(=O)NC2CCCC2)c2ccccc21,0,0.096264146,21512 -242616,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2CCCC2)C1=O,0,0.07639537,22583 -242628,Cc1ccc(C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.14300214,18115 -242630,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.10914492,20631 -242651,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2c(-c3ccccc3)csc2n1,0,0.6733992,1311 -242669,CC(OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)NC1(C#N)CCCCC1,0,0.2790111,9617 -242688,Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.11053262,20527 -242712,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccn2)c1,0,0.21608259,12881 -242714,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)O)c2)C1,0,0.05645703,23233 -242723,Nc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09681083,21484 -242725,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)C3CCS(=O)(=O)C3)cc2C1=O,0,0.20093352,13868 -242747,COc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.09971026,21290 -242753,NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.17672257,15546 -242770,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)Cc1cccs1,0,0.31187028,8288 -242781,O=C(O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.24808954,11080 -242803,Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.12633693,19342 -242847,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1,0,0.04374332,23391 -242854,O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.09476831,21609 -242859,CC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O,0,0.27435413,9830 -242860,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.066711105,22956 -242866,CN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1,0,0.17377764,15755 -242880,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1,1,0.6488345,1577 -242883,CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.20589507,13508 -242905,O=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1945611,14344 -242921,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1,0,0.152956,17346 -242927,CC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.09404713,21653 -242928,COc1cc(C(=O)NNC(=O)CCOc2cccc(Br)c2)cc(OC)c1OC,0,0.22266021,12468 -242932,Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O,0,0.16329558,16553 -242954,CN(CC(=O)NCCc1ccc(F)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.14470248,17989 -242968,Cc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1C,0,0.16810249,16177 -242976,O=C(COc1ccccc1F)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.19231744,14503 -242987,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1F,0,0.15821217,16933 -242997,CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,0,0.5293831,3003 -243007,O=C(CC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.12057343,19773 -243012,O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O,0,0.541261,2826 -243038,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.07581223,22613 -243042,CC1CC(C)CN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1,0,0.14458527,17999 -243051,CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.17341624,15780 -243065,CNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,0,0.14346693,18085 -243069,Cc1ccccc1CN1CCN(C(C)C(=O)NNC(=O)c2ccc(F)cc2)CC1,0,0.13242936,18916 -243072,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccccc2Cl)o1,0,0.36343277,6550 -243076,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O,0,0.2244037,12361 -243092,CCC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.2851458,9334 -243096,CN(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.36710906,6446 -243099,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1C,0,0.23361869,11827 -243111,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.15623865,17086 -243122,Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl,0,0.221241,12558 -243131,Cc1ccc(C)c(S(=O)(=O)NC2CCSC2=O)c1,0,0.19374782,14411 -243146,CCc1cccc2c(C(=O)COC(=O)c3cnc(C)cn3)c[nH]c12,0,0.40467545,5436 -243167,Cc1ccc(C)c(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.3517904,6904 -243168,CCCn1c(N)c(N(CCOC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.0767045,22569 -243174,COCCCN(C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16545036,16379 -243175,O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc[nH]1,0,0.30739766,8465 -243176,CCN(Cc1ccccc1)C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.22018605,12619 -243186,Cc1onc(-c2ccccc2)c1C(=O)NCCCc1ccccc1,0,0.30047557,8739 -243187,COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1,0,0.20942953,13280 -243194,COc1ccc(NC(=O)CN(C)CC(=O)NCc2ccc(C)cc2)cc1,0,0.11918597,19887 -243199,O=C(OCC(=O)N1CCOCC1)c1cc2ccccc2oc1=O,0,0.067598306,22928 -243216,COc1cc(C)ccc1OCC(=O)NC1CCCCCC1,0,0.15625007,17084 -243219,COc1ccc(Br)c(C(=O)OCC(=O)NC2CC2)c1,0,0.11738129,20019 -243221,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3cccnc3)c2)cc1,0,0.14445138,18006 -243222,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCCC1,0,0.22254874,12470 -243234,CCCCn1c(N)c(N(CC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O,0,0.083983295,22253 -243240,O=C(COc1ccc(Cl)cc1Br)NCC(c1ccco1)N1CCCC1,0,0.35595307,6767 -243250,CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1,0,0.07748564,22525 -243255,COc1ccc(C)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1832523,15105 -243272,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)n(C)c1=O,0,0.10133209,21186 -243278,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1,0,0.19951238,13973 -243280,NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.111901246,20433 -243298,Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.10909038,20634 -243315,CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O,0,0.12570225,19391 -243335,CN1CC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.091387525,21826 -243341,Cc1ccc(C)c(SCC(=O)NC(=O)NC2CCCC2)c1,0,0.18959224,14688 -243351,Cc1cc(OCC(=O)OCC(=O)N2CCc3ccccc32)ccc1Cl,0,0.18121856,15240 -243369,COc1ccccc1NC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.33084142,7589 -243373,O=C(Cn1cc(Br)ccc1=O)Nc1ccc2c(c1)OCO2,0,0.15987171,16801 -243388,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.18787548,14812 -243393,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(F)ccc1F,0,0.11717111,20035 -243421,Cc1cc(Cl)cc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.30209118,8683 -243433,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2F)CC1,0,0.14228107,18166 -243440,CCc1cccc(C)c1NC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.6754854,1289 -243443,CCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(=O)n(C)c1=O,0,0.26962027,10044 -243451,COc1ccc(C(=O)NCC(=O)OCc2ccc(Cl)cc2Cl)cc1OC,0,0.19570236,14249 -243460,Cc1csc(SC(C)C(=O)Nc2ccccc2C)n1,0,0.19411182,14379 -243464,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1,0,0.25115392,10927 -243468,Cc1ccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c(Br)c1,0,0.12827945,19207 -243471,CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1cc(C)on1,0,0.12546693,19416 -243478,O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1,0,0.22673808,12226 -243490,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.07606771,22603 -243492,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1,0,0.06296622,23083 -243498,CC(C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.17991792,15335 -243525,CCOc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.27260578,9907 -243540,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccccc1-c1ccccc1,0,0.30860656,8418 -243543,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,1,0.32205564,7902 -243546,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.0762823,22590 -243550,CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O,0,0.068571046,22894 -243551,O=C(COC(=O)Cc1ccccc1F)Nc1ccccc1[N+](=O)[O-],0,0.080967166,22377 -243554,Cc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,0,0.12841438,19201 -243563,CC(C)C(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1,0,0.17491308,15672 -243580,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCCC1=CCCCC1,0,0.16239078,16618 -243585,COc1ccc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.49528837,3537 -243607,COc1ccc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1F,1,0.16585988,16343 -243614,CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)on1,0,0.4432478,4542 -243616,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1007575,21229 -243618,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(COc2ccccc2)o1,0,0.33677658,7382 -243620,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.047411475,23360 -243630,Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.33662665,7393 -243634,COc1ccc(C(=O)NCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.11543203,20190 -243635,Cc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1C1CC1,0,0.27901927,9615 -243642,Cc1cc(C)c(C#N)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1,0,0.39993584,5548 -243649,CCc1nn2c(=O)cc(COC(=O)c3cc(Cl)c(OC)c(OC)c3)nc2s1,0,0.3032691,8633 -243655,NC(=O)CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1,0,0.25550053,10724 -243669,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(CC)noc2C)c1C,0,0.33714432,7370 -243670,C=CCn1c(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C,0,0.18985204,14671 -243672,COc1ccc2oc(C(=O)OC(C)C(=O)N3CCC(C)CC3)c(C)c2c1,0,0.1916611,14544 -243677,Cc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1,0,0.24965358,11004 -243692,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1c(F)cccc1F)(C3)C2,0,0.06370349,23066 -243699,Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)cc1,0,0.5529909,2681 -243702,CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)[nH]c1=O,0,0.26808134,10115 -243705,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,0,0.059678014,23165 -243710,O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.5753111,2423 -243711,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3(C#N)CCCCC3)ccc12,0,0.27517363,9792 -243716,COc1ccc(NC(=O)CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.16579667,16349 -243729,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,0,0.08115567,22367 -243732,Cc1cccc2sc(NC(=O)CCNC(=O)c3ccco3)nc12,0,0.3135496,8220 -243759,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.21486965,12955 -243769,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1OC,0,0.093499936,21688 -243779,Cc1c(Cl)cccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.09345846,21690 -243787,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccccc1F,0,0.17074709,15971 -243797,CCCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1,0,0.21469037,12968 -243813,CN(C)S(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1Cl,0,0.13055785,19066 -243818,O=C(NCc1cccc(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.11260861,20387 -243820,COc1cccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.20564307,13529 -243825,CCn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O,0,0.13390349,18814 -243826,Cc1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,0,0.14704023,17831 -243830,Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.28459468,9360 -243835,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc(Cl)c1Cl,0,0.21409002,13008 -243845,O=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2133394,13052 -243848,O=C(Nc1ccccc1Cl)C1CC(=O)N(Cc2ccco2)C1,0,0.12256173,19626 -243857,CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1,0,0.19767019,14099 -243863,COc1ccc(NC(=O)CO/N=C/C(=O)Nc2ccccc2C)c([N+](=O)[O-])c1,0,0.36696547,6452 -243865,Cc1cc(C)c(C)c(S(=O)(=O)NC(C(=O)NCCc2ccco2)C(C)C)c1C,0,0.17075913,15968 -243869,COc1ccccc1OCCNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.23288052,11883 -243875,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCCC1,0,0.08954168,21953 -243883,COc1ccc(OC)c(S(=O)(=O)NCC(=O)NC2CCCCCC2)c1,0,0.0784117,22481 -243906,Cc1cnc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cn1,0,0.11665334,20094 -243913,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)c(OC)c1,0,0.13738176,18547 -243914,O=C(c1ccc2ncsc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.6472919,1596 -243915,Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)c1,0,0.11949456,19866 -243928,Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.22492239,12337 -243962,CCOc1ccccc1C(=O)NC(C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C(C)C,0,0.14761503,17778 -243963,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.1558117,17131 -243965,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,0,0.13899867,18415 -243977,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.15421182,17251 -243979,COc1cccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.066178426,22975 -243984,CCOc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.11291438,20363 -243986,CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.6379045,1700 -243993,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(c2ccco2)N(C)C)cc1,0,0.12903416,19162 -243995,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.111437514,20466 -244021,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1,0,0.16973886,16059 -244030,CCOc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCC1,0,0.13396727,18809 -244063,Cc1c(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)oc2ccccc12,0,0.4305603,4824 -244076,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.35609135,6762 -244081,COc1cccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1OC,0,0.20130326,13833 -244099,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1COc2ccccc2O1,0,0.18048929,15297 -244141,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,1,0.81267387,353 -244178,Cc1ccc(CONC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.19575009,14245 -244182,COc1cccc(C(=O)NOCc2ccc(C)cc2)c1OC,0,0.35603362,6764 -244187,Cc1ccccc1N=C(N)Nc1ccccc1C,0,0.28262055,9454 -244205,COc1ccccc1OCc1ccc(C(=O)NCC2CCCO2)cc1,0,0.16226548,16628 -244209,CC(c1ccccc1)N1C(=O)OC(C)(C)C1(C)O,0,0.26469147,10279 -244220,COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1,1,0.82462335,292 -244228,O=C(/C=C/c1ccc(F)cc1)N1CCc2ccccc2C1,0,0.6752944,1293 -244257,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CC(C)OC(C)C1,0,0.15810695,16943 -244284,O=C(CNC(=O)C1COc2ccccc2O1)Nc1cc(Cl)ccc1Cl,0,0.28387833,9396 -244285,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC2CC2)CC1,0,0.1018549,21143 -244286,O=S(=O)(c1cccc(F)c1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.2891974,9157 -244295,COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F,0,0.1413007,18248 -244296,Cc1cnc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cn1,0,0.21248132,13108 -244327,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.04700775,23364 -244329,COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1[N+](=O)[O-],0,0.22505915,12329 -244341,COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC,0,0.3083692,8432 -244351,CC(=O)NC(C)c1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.15869626,16898 -244352,COc1ccc(CCNC(=O)COC(=O)c2ccc(OC)cc2OC)cc1,0,0.15092345,17516 -244353,CC(NC(=O)COC(=O)c1ccc(CO)cc1)C1CC2CCC1C2,0,0.116483934,20109 -244362,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCC1,0,0.19099164,14581 -244385,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.14961207,17620 -244413,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.03112652,23446 -244430,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NC2CCCCC2C)C1=O,0,0.0763087,22589 -244445,CC(=O)Nc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.20120801,13841 -244450,Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.15967129,16824 -244452,CCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.24580918,11189 -244477,Cc1ccc(C(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.12723415,19281 -244479,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.10522639,20895 -244495,COc1ccc(Cl)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.21698695,12827 -244497,COc1cc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)ccc1OCC#N,0,0.7190792,931 -244517,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.51414573,3227 -244518,COc1cccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1,0,0.2239017,12394 -244529,CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.17742357,15495 -244535,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2,0,0.07541932,22629 -244542,CCOc1ccccc1NC(=O)CC1(CC(=O)N2CCOCC2)CCCC1,0,0.07111639,22818 -244557,CCN(C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16570164,16354 -244561,Cc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.069602616,22862 -244564,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.30011722,8752 -244568,Cc1ccc(C(=O)NCC(=O)N(C)Cc2cccc(F)c2)s1,0,0.14760661,17782 -244574,Cc1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.15211277,17415 -244586,Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C2CC2)o1,0,0.31036812,8352 -244590,CCn1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.14870623,17698 -244596,CN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35757834,6717 -244617,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)n2N)c1,0,0.22033018,12610 -244635,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1C(=O)O,0,0.10493962,20915 -244670,COc1ccc(NC(=O)CC2SC(N3CCOCC3)=NC2=O)c(OC)c1,0,0.11841733,19948 -244715,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.096520506,21498 -244721,Cn1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.088711895,21991 -244725,N#Cc1ccc(Cl)cc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2578414,10595 -244753,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.120770685,19764 -244754,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2=O)cc1,0,0.0873486,22073 -244767,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O,0,0.06620691,22974 -244772,COc1cc2c(cc1OC)CN(C(C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.13076155,19050 -244774,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C,0,0.3100089,8369 -244779,CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.21755771,12789 -244781,O=C(CCc1ccccc1)NC1CCS(=O)(=O)C1,0,0.09092412,21855 -244786,CC1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O,0,0.17556606,15628 -244797,Cc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.10762949,20736 -244800,CS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.17881076,15414 -244808,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.16606483,16323 -244819,Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.15769008,16971 -244826,Cc1ccccc1-c1nnc(SCC(=O)NCC2CCCO2)o1,0,0.09755083,21423 -244833,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.09839095,21383 -244835,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CCCCC3)C2=O)c(OC)c1,0,0.08020178,22411 -244838,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1,0,0.13449381,18776 -244845,COc1ccc(CNC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1,0,0.27959856,9591 -244865,O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.31349912,8223 -244872,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1CCc1ccccc1,1,0.46703666,4041 -244877,COc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1O,0,0.27924535,9604 -244885,CN(C(=O)CSc1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.2168749,12835 -244897,Nc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1,0,0.09488031,21599 -244902,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1,0,0.103781395,20993 -244918,CS(=O)(=O)c1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1,0,0.2041647,13639 -244921,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCCC1,0,0.115297616,20203 -244924,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16844277,16154 -244935,COc1ccc(C2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1OC,0,0.09261384,21743 -244945,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCCCC2)CCCCC1,0,0.08143429,22357 -244948,CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1,0,0.1971878,14135 -244955,COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.28873244,9181 -244971,Cc1csc2nc(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)n12,0,0.14000086,18340 -244972,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(F)cc1,0,0.16871254,16139 -244986,Cc1nc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)s1,0,0.105595395,20867 -245002,O=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)cc1,0,0.10536796,20883 -245005,CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.4527377,4353 -245043,Cc1cccc(NC(=O)CNC(=O)COC(=O)c2ccco2)c1C,0,0.0883565,22013 -245046,O=C1CN(C(=O)COC(=O)c2ccccc2Br)c2ccccc2N1,0,0.2332807,11849 -245050,O=C(COC(=O)COc1ccccc1)NC1CCCC1,0,0.0645465,23035 -245061,CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.32123563,7946 -245068,CCc1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1=O,0,0.16755602,16220 -245086,COc1ccc(CNC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)cc1,0,0.35031483,6961 -245094,CC1CN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC(C)O1,0,0.09899695,21343 -245098,COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1,0,0.3910033,5781 -245128,O=C(NCc1ccc(Cl)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.20605958,13493 -245133,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1,0,0.24021776,11472 -245134,CCCCn1c(N)c(N(C)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.07249648,22769 -245163,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.38441235,5956 -245168,COCCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C,0,0.12331913,19578 -245172,Cc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.18897443,14730 -245173,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1,0,0.15853608,16911 -245181,CCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,0,0.5467901,2762 -245213,CCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,1,0.5467901,2763 -245216,COc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1OC,0,0.14715482,17823 -245219,CCOC(=O)c1c(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)sc(C(=O)N(C)C)c1C,0,0.24975057,10998 -245220,CCc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.19683978,14166 -245271,COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,0,0.12273874,19617 -245283,Cc1ccccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12,0,0.079072,22452 -245319,NOCC(=O)O,0,0.1379892,18492 -245324,Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)c1,0,0.4000145,5547 -245354,COc1cc(Cl)c(C)cc1NC(=O)CC1SC(N2CCOCC2)=NC1=O,0,0.2001168,13936 -245356,CC(=O)NCCSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.13443686,18786 -245360,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(=O)[nH]c1=O,0,0.19641615,14203 -245361,COC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,0,0.16949081,16082 -245362,Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14753427,17787 -245367,CCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.15214607,17413 -245383,COc1ccc(CCC2(C)NC(=O)N(C(C)C(=O)Nc3ccccc3F)C2=O)cc1,0,0.1705505,15983 -245387,COc1ccc(C)cc1NC(=O)CSCc1cc(=O)n2c(C)csc2n1,0,0.23055436,12022 -245402,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.085796684,22151 -245418,CCc1ccccc1NC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.17963046,15357 -245425,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.1407382,18286 -245428,CC(C)(C)c1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1,0,0.25497067,10746 -245442,O=C(COc1ccc(Cl)cc1Br)NC(=O)NC1CCCC1,0,0.23669289,11652 -245444,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.19726692,14131 -245449,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.0897616,21938 -245457,N#Cc1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.12444015,19490 -245464,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N(C)C1(C#N)CCCCC1,0,0.15671538,17047 -245473,O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.091494374,21820 -245496,Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc4ccccc34)C2)c(C)c1,0,0.18441555,15035 -245497,Cc1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(Br)c1,0,0.2937109,8977 -245498,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccccc2)cc1,0,0.04982609,23331 -245499,CC1CCCCC12NC(=O)N(CC(=O)OCc1ccc(Br)cc1)C2=O,0,0.13615538,18635 -245517,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(Cl)ccc1F,0,0.3862942,5911 -245557,CC(Sc1ccccn1)C(=O)Nc1ccc2c(c1)OCO2,0,0.14462811,17994 -245573,O=C(CN1CCCCC1)NC(=O)Nc1ccccc1F,0,0.18525423,14998 -245594,CC(C)n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.21725148,12809 -245600,NC(=O)c1ccc(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.060034126,23162 -245601,O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18370388,15076 -245615,COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.636355,1720 -245627,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCc1ccccc1,0,0.26375166,10326 -245639,Cc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.046957865,23365 -245649,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)NC1CCCCC1,0,0.0868908,22097 -245655,O=S(=O)(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.30728525,8470 -245670,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc2ccccc2c1=O,0,0.12633722,19341 -245686,CC(C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccccc1,0,0.11926549,19881 -245687,CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCCC1,0,0.078058966,22503 -245690,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccn1,0,0.40035203,5540 -245693,NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.20301792,13713 -245697,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cn1,0,0.16853574,16149 -245714,CC(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.116779335,20083 -245725,O=C(COc1ccccc1Br)NCCC1=CCCCC1,0,0.12215576,19653 -245734,CCC(C)N(C(=O)CSc1nc(C)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.14844514,17720 -245774,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.18600117,14943 -245778,COc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.34482944,7126 -245789,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl,0,0.32912827,7642 -245796,CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2)C1,0,0.2805008,9536 -245799,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1,0,0.26696903,10162 -245801,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.099546544,21301 -245808,CCOc1ccccc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.14097993,18268 -245809,Cc1cc(C)c(S(=O)(=O)NCCSCc2ccco2)c(C)c1,0,0.25121576,10925 -245811,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCCC1,0,0.09553617,21553 -245814,COc1ccc(C(=O)NCN2CCN(c3ccccc3)CC2)cc1OC,0,0.14966093,17614 -245832,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CC1,0,0.10045227,21248 -245838,COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3C)c1,0,0.21997543,12636 -245839,COc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1OC,0,0.41476846,5195 -245853,COc1ccc(CC(=O)Nc2nnc(CC(C)C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.14317043,18108 -245873,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC,0,0.14315838,18109 -245886,O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc(N2CCCCC2)cc1,0,0.22906196,12091 -245887,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.18849087,14770 -245896,CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.11247373,20399 -245907,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.3111714,8317 -245934,CCC(NS(=O)(=O)c1cccs1)c1ccc(C)cc1,0,0.31392458,8200 -245939,NC(=O)c1ccsc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.074393585,22679 -245946,CCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12038044,19794 -245952,CC(=O)c1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1,0,0.13645612,18611 -245953,COc1ccc(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1,0,0.18419632,15050 -245955,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)cc1,0,0.15296952,17345 -245956,O=C(COC(=O)Cc1ccc(Cl)cc1)NC1CCCC1,0,0.08136487,22358 -245957,CC(OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.17504294,15661 -245961,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c1,0,0.697583,1082 -245982,O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.20645523,13467 -245999,O=S(=O)(NCc1nnc2ccccn12)c1ccc(Cl)cc1,0,0.29196584,9042 -246055,CCCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.31924418,8007 -246063,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.22760959,12169 -246088,CCc1cccc(C)c1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.13101809,19031 -246099,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1C,0,0.15414545,17257 -246102,CN(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.10211057,21120 -246127,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cn1,0,0.24810228,11079 -246128,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.15054521,17543 -246139,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccc(F)cc1,0,0.0992626,21321 -246145,Cc1cccc(OCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1C,0,0.18923526,14710 -246166,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.15714164,17018 -246174,CCOc1cc(C(=O)Nc2cc(OC)cc(OC)c2)ccc1OCC(=O)N1CCOCC1,0,0.13129778,19012 -246185,CCN(C(=O)COC(=O)c1oc2ccccc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11322056,20335 -246187,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.13516162,18719 -246201,COc1ccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c(OC)c1,0,0.20505586,13570 -246214,Cc1cccc(N2CC(C(=O)NCc3ccco3)CC2=O)c1C,0,0.15161483,17460 -246249,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC2,0,0.2869998,9260 -246254,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2nc1CC,0,0.5139518,3229 -246266,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.05545393,23243 -246295,Cc1ccc(NC(=O)CSCC(=O)N(C)CCOc2ccc(Cl)cc2)cc1,0,0.09223563,21773 -246301,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.33817407,7336 -246310,O=C(COC(=O)c1ccc(Br)o1)Nc1ncc([N+](=O)[O-])s1,0,0.21206102,13132 -246333,Cc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.079001434,22456 -246335,CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.24147557,11410 -246341,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1,0,0.17301835,15808 -246358,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2ccccc2n1,0,0.36672312,6462 -246370,Cc1cnc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cn1,0,0.23651345,11661 -246373,Cc1ccsc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.15626828,17082 -246378,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCOc1ccc(Br)cc1,0,0.18578422,14960 -246388,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.08426249,22238 -246395,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3)CC2)c(C)c1,0,0.051760375,23298 -246406,COc1cc(/C=C/C(=O)OCC(=O)N2CCCC2)ccc1OCC#N,0,0.21278362,13090 -246412,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCCC2)cc1,0,0.45175102,4379 -246421,O=C(CCNC(=O)c1ccc(Cl)cc1)NCC(c1ccco1)N1CCCC1,0,0.07831347,22488 -246426,Cc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.07842187,22479 -246431,O=C(COC(=O)COc1ccccc1)Nc1ccc(Cl)cn1,0,0.09470415,21615 -246440,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.12364834,19552 -246445,O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCC1CCCO1,0,0.10302472,21051 -246449,COc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.11812876,19967 -246451,CCCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20937827,13283 -246456,Cc1ccc(OCCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.14734897,17804 -246470,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.10889129,20651 -246475,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C(=O)OCC)c1C,0,0.16317163,16565 -246482,COc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc(OC)c1OC,0,0.17709868,15519 -246492,O=C(CN1CCCC1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1F,0,0.24391054,11285 -246494,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O,0,0.058422882,23188 -246495,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1,0,0.44229227,4563 -246500,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OCC,0,0.097163446,21453 -246506,CS(=O)(=O)c1ccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.47038442,3976 -246514,O=C(NCC(=O)N1CCCCC1)c1sc2ccccc2c1Cl,0,0.17914858,15394 -246526,CCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.14186226,18201 -246529,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.09253657,21750 -246532,O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.19793777,14081 -246541,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)c(C)c1,0,0.13951038,18374 -246552,C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC2CCC(O)CC2)ccc1Cl,0,0.19042487,14624 -246561,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCN1CCCC1=O,0,0.048623573,23346 -246565,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1,0,0.091839895,21802 -246578,O=S(=O)(c1ccc2c(c1)CCN2)N1CCCC1,0,0.20028724,13919 -246579,O=C(NCCCN1CCCC1=O)c1cc2ccccc2o1,0,0.12258055,19624 -246597,COc1ccc(C(=O)C(C)OC(=O)c2sc(C)nc2C)cc1,0,0.15424573,17248 -246617,Cc1sc2ncnc(SCC(=O)NCC3CCCO3)c2c1C,0,0.2373659,11618 -246626,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10838323,20694 -246627,CCc1ccc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.09442733,21631 -246631,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)n(C)n1,0,0.041747604,23400 -246657,COCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.073203065,22731 -246664,CCN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.07555221,22623 -246669,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.073009506,22739 -246672,O=C(CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1ccccc1Cl,0,0.09958485,21298 -246675,COc1ccc(OC)c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.24167892,11395 -246680,COc1cc(C(=O)OCC(=O)NC2CCCCC2)cc2c1OCCO2,0,0.1239888,19522 -246738,Cc1ccc(-c2noc(CCC(=O)NCc3ccccc3CN3CCOCC3)n2)cc1,0,0.2938691,8970 -246740,O=C1CN(C(=O)COc2ccccc2Cl)c2ccccc2N1,0,0.22964962,12061 -246745,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)C1CCCCC1,0,0.13381495,18822 -246758,CC(C)CN(C(=O)CCNC(=O)c1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.076634005,22574 -246760,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)c(OC)c1,0,0.24265565,11337 -246766,Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1,0,0.23327895,11850 -246768,CCOC(=O)C1=C(COC(=O)c2ccccc2OC)NC(=O)NC1C,0,0.19201659,14524 -246774,CCc1ccc(NC(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.08909438,21970 -246789,CC(C)CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.101898074,21140 -246807,COc1cc(OC)cc(C(=O)OCC(=O)NC2CCCCCC2)c1,0,0.12453361,19482 -246866,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.08165231,22345 -246878,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.23219194,11925 -246888,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.3167334,8085 -246899,CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)NC1C,0,0.122348376,19640 -246902,O=C1CN(C(=O)COC(=O)c2ccco2)c2ccccc2N1,0,0.13150609,18990 -246903,CC(C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.12897976,19167 -246913,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.14542924,17946 -246916,COc1ccc(CCNC(=O)COC(=O)C2CC2C)cc1,0,0.07327299,22727 -246930,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1,0,0.21380447,13025 -246934,O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)N1CCCC1=O,0,0.055369694,23245 -246939,CCc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.08836803,22012 -246958,COCCN(C(=O)c1oc2ccccc2c1COC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10612213,20835 -246976,CNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1,0,0.13389687,18815 -246978,COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cn1,0,0.18768188,14824 -246985,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.52366245,3083 -246986,O=C(CCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.20729695,13411 -246998,O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23425414,11795 -247008,Cc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.123186655,19588 -247010,COc1cc(NC(=O)COC(=O)Cc2ccsc2)cc(OC)c1,0,0.09068135,21870 -247016,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(CCO)CC3)ccc2C)cc1,0,0.18567263,14968 -247017,CC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.10945667,20609 -247036,O=C(CCNC(=O)c1ccco1)NNC(=O)c1ccc(Br)cc1,0,0.058155082,23195 -247038,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1,0,0.535967,2904 -247041,Cn1cccc1C(=O)NC1CCCCCC1,0,0.17888467,15409 -247051,N#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.1337637,18824 -247053,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCC2)c1,0,0.16715188,16242 -247056,CC1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.085631065,22160 -247082,N#Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.06293494,23084 -247092,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCC2)cc1,0,0.049470667,23333 -247097,CS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.10194735,21133 -247099,Cc1cccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)cs2)c1,0,0.48048857,3804 -247122,CCCC1CCc2[nH]nc(C(=O)NN)c2C1,0,0.21792251,12760 -247133,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.06944915,22867 -247161,Cc1cc(OCC(=O)OCC(=O)NC2CCCC2)ccc1Cl,0,0.071863666,22794 -247168,CC1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11062906,20518 -247178,O=C(CCNC(=O)c1ccccc1)Nc1nc2ccccc2s1,0,0.13955148,18372 -247179,Cc1cc(OCC(=O)Nc2ccccc2C)no1,0,0.13171558,18968 -247197,Cc1noc(C)c1C(=O)OCC(=O)NC1CCCCC1C,0,0.120994434,19748 -247201,Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccs2)c1Cl,0,0.21399978,13013 -247223,COc1ccc(CC(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.10385704,20988 -247225,Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1CC1CCCO1,0,0.23573427,11712 -247251,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccncc1,0,0.22513719,12325 -247266,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.224224,12371 -247274,CCCn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)n(C)c1=O,0,0.17194018,15890 -247276,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.27669695,9732 -247284,O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)nc1,0,0.16669554,16276 -247295,CCc1cccc(NC(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1,0,0.5883862,2266 -247319,COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1S(=O)(=O)NC1CC1,0,0.2569604,10654 -247321,O=C(Nc1cc([N+](=O)[O-])ccc1O)NC1CCS(=O)(=O)C1,0,0.11700142,20050 -247325,O=C(CN1CCCC1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1,0,0.25091308,10935 -247352,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07568058,22616 -247368,O=C(Nc1ccccc1N1CCOCC1)c1ccncc1,0,0.13664602,18601 -247381,Nc1c(N(Cc2ccco2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.40668237,5379 -247383,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)noc2C)c1C,0,0.3709776,6321 -247387,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.0952888,21570 -247389,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.07733794,22532 -247405,CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(CC)N(C)C,0,0.08892049,21982 -247408,Cc1cc(=O)oc2cc(OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(Cl)cc12,0,0.22894387,12097 -247410,Cn1cnnc1SCC(=O)Nc1ccc2ccccc2c1,0,0.21717575,12815 -247418,CCOC(=O)C1CCCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)C1,0,0.10320773,21034 -247437,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.15161385,17461 -247442,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1,0,0.57211995,2457 -247452,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ncsc2c1,0,0.2877392,9228 -247454,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1Cl,0,0.30767187,8455 -247461,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccc(F)cc1,0,0.15898007,16877 -247464,COc1cc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc(OC)c1OC,0,0.4212066,5034 -247467,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1,0,0.17430589,15719 -247474,CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)NNC(=O)c1ccc(F)cc1,0,0.13227518,18925 -247490,C=CCn1c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.21391861,13020 -247501,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.18714476,14868 -247526,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.11366933,20310 -247532,O=C(COC(=O)/C=C/c1ccco1)NC1CCCCC1,0,0.19506207,14310 -247535,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1,0,0.24511804,11222 -247540,COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])cc1OC,0,0.121340334,19721 -247548,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2c(c1)OCO2,0,0.15624894,17085 -247549,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.07784633,22511 -247584,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.05729299,23210 -247605,CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O,0,0.06789535,22913 -247611,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.19040056,14628 -247613,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1278446,19244 -247632,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.28374064,9405 -247641,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1,0,0.2574662,10621 -247648,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)s1,0,0.17128058,15935 -247670,CCN(C(=O)CN1CCCc2cc(C)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13814852,18478 -247699,CCC(=O)c1ccc(OCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.18804699,14791 -247701,CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCOCC1,0,0.09339366,21692 -247707,CCN(C(=O)CN1CCC(C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11694885,20063 -247710,CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n[nH]c1=O,0,0.051330224,23307 -247712,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.08656695,22116 -247732,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.24203783,11372 -247770,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)c(=O)[nH]c1=O,0,0.06327462,23077 -247773,Cc1cccc(NC(=O)CN2CCN(C(=O)C(C)Oc3ccc(C#N)cc3)CC2)c1C,0,0.094569445,21621 -247777,O=C(NCC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1205589,19776 -247788,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.18182023,15202 -247792,Cc1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1C,0,0.069743045,22860 -247801,CC(NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1,0,0.10043671,21249 -247812,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.15478286,17204 -247815,C=CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.109967865,20567 -247820,CCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1,0,0.14974433,17607 -247831,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1,0,0.1840472,15059 -247860,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.09485171,21602 -247862,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCCC1,0,0.14535414,17950 -247872,COc1ccc(CC(=O)OCC(=O)NC2CC2)cc1,0,0.06477763,23027 -247907,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.08167515,22343 -247909,Cc1ccc(C(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.12757221,19257 -247912,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC1CC1,0,0.08580181,22150 -247949,N#Cc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.041718725,23401 -247967,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3cccs3)c2)cc1,0,0.456639,4260 -247969,Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1,0,0.28835645,9196 -247976,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.11882339,19914 -247986,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OCC,0,0.115790814,20162 -247994,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1oc2ccccc2c1COC,0,0.7073123,1011 -248011,COCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1,0,0.11053611,20526 -248026,O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.0978334,21416 -248028,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.13138445,19002 -248030,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.49934947,3450 -248063,COc1cc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc(OC)c1C,0,0.39986694,5549 -248064,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(C)cn2)c1C,0,0.2520057,10882 -248069,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc2c1CCC2,0,0.24035206,11466 -248073,COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccco2)c1C,0,0.07307237,22736 -248078,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.23363909,11824 -248084,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(F)c1,0,0.07546257,22628 -248103,O=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.23138307,11977 -248109,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)nc2)NC(=O)NC1C,0,0.2162215,12873 -248111,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)[nH]c1=O,0,0.1338835,18817 -248127,Cc1sc2nc(CSCC(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C,0,0.3975003,5605 -248128,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccccc1F)CS2,0,0.096191116,21517 -248136,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.12086454,19757 -248169,O=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1,0,0.17446756,15701 -248171,Cc1ccc(NC(=O)CSCC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.07613915,22601 -248197,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.19623066,14218 -248199,CCN(CC(=O)Nc1ccccc1OC)C(=O)COc1ccc(C#N)cc1,0,0.0845157,22228 -248233,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)o1,0,0.32251087,7887 -248239,Cc1ccccc1-c1nnn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.28745934,9241 -248254,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.4636697,4105 -248256,Cc1ccsc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09882812,21353 -248257,CC(OC(=O)C(C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1876155,14825 -248272,CCOC(=O)Cc1csc(SCC(=O)NC2CCS(=O)(=O)C2)n1,0,0.05811634,23196 -248282,CC1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1,0,0.4214235,5031 -248293,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCCCCC1,0,0.06710887,22940 -248300,Cc1ccc(C(=O)Nc2ncccc2C)o1,0,0.23796794,11583 -248393,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.13904507,18412 -248399,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)c(C)c1,0,0.10848827,20690 -248402,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)NC1C,0,0.17441387,15705 -248430,Cc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)n1,0,0.14677428,17854 -248433,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.13708137,18570 -248434,Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(=O)[nH]c2)c1,0,0.119078286,19898 -248442,O=C(N=Nc1c(O)[nH]c2ccc(F)cc12)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.59427875,2196 -248465,O=C(CSc1nnc2ccccn12)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.071522586,22801 -248474,CN(C(=O)CSc1ncnc2ccccc12)C1CCS(=O)(=O)C1,0,0.10079079,21225 -248475,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(F)cc1,0,0.26124096,10434 -248493,C[C@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.50467247,3358 -248500,COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.3534637,6859 -248502,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.25838172,10568 -248503,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.25589305,10699 -248507,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCOC(C)C)N[C@H]1c1ccccc1,0,0.534985,2925 -248513,CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(OC)cc2)C1=O,0,0.3759214,6181 -248544,CC(C)CC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O,0,0.4153918,5183 -248570,COc1ccc(-c2cc(-c3nc4ccccn4c3NCc3ccccc3)ccc2OC)cc1,1,0.896141,75 -248576,COc1ccc(CN2C(=O)C(C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1,0,0.55537426,2654 -248580,CCN1C(=NCCCOC(C)C)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.16723095,16239 -248582,COc1ccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1,0,0.4397917,4614 -248586,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cccc(C(F)(F)F)c2)N[C@H]1c1cccc(C(F)(F)F)c1,1,0.81708586,329 -248588,CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1,0,0.28623605,9294 -248590,CCC(C)Sc1cccc(-c2nc3ccccn3c2NCc2ccccc2)c1,1,0.88620424,98 -248591,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.22322369,12432 -248596,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.18741557,14847 -248601,CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC,0,0.4909705,3627 -248637,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.19385505,14403 -248640,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.18864833,14757 -248656,COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.2764859,9738 -248661,C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.55557925,2650 -248672,Cc1ccn2c(NCc3ccccc3)c(-c3cccc(SC4CCCCC4)c3)nc2c1,1,0.92126703,47 -248684,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCc1cccc(F)c1,0,0.19707969,14143 -248685,c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CC2CCCCC2)cc1,0,0.30101055,8721 -248686,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2Cc2ccccc2)CC1,0,0.31853044,8030 -248690,CC(C)C[C@H]1CN=C(N(C)C)N1CCc1cccc(F)c1,0,0.16267285,16605 -248693,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.4205785,5048 -248694,C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.7909662,476 -248696,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.84907097,209 -248703,Cc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.84483945,230 -248710,Cc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.84916645,207 -248721,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.18870626,14749 -248734,CC(OC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.14614417,17896 -248772,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,1,0.2588587,10553 -248780,CN(C)C(CNC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1,0,0.07806487,22501 -248790,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07483872,22663 -248795,CC1CN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC(C)O1,0,0.095986895,21527 -248813,COc1cc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.16793413,16186 -248820,CCOc1ccc(OCCC(=O)N(CC)CC(=O)NCc2cccs2)cc1,0,0.084944345,22198 -248835,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)cc1,0,0.33482337,7455 -248836,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c2cc1C,0,0.30115,8719 -248848,Cc1sc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C,0,0.58488715,2314 -248854,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1CCCCC1C,0,0.1610867,16714 -248873,O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)c1ccncc1,0,0.06537292,23004 -248886,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.28345892,9420 -248888,CCc1noc(C)c1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.17008117,16023 -248904,CCOC(=O)C1=CC[C@@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.438744,4636 -248925,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.23194525,11939 -248932,O=C(Nc1nccs1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.22889638,12101 -248955,Cc1ccccc1-c1cc(C(=O)NCC2CC2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.4625516,4125 -248965,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.49104637,3626 -249016,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCN1CCCC1,0,0.1316211,18980 -249039,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.11345978,20325 -249042,CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1,0,0.20398927,13648 -249055,O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.1406068,18301 -249073,Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)o1,0,0.37334925,6253 -249078,COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC,0,0.5327111,2958 -249085,CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.7102468,986 -249125,CCC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O,0,0.12872651,19184 -249127,Cc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.36907944,6384 -249142,CCOc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.22612028,12272 -249161,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2OC)cc1,0,0.36383867,6542 -249163,CCCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.44293308,4551 -249169,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,0,0.124903545,19457 -249204,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.2354079,11730 -249208,CCCCN(C)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.13909389,18409 -249249,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.1424706,18152 -249258,CC1CCCCN1S(=O)(=O)c1cccc2cccnc12,0,0.19750078,14108 -249276,CC1CCCCC1NC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.20579895,13514 -249289,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C(C)C)cc3)C4C2=O)CC1,0,0.14901763,17670 -249291,COC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21,0,0.15452515,17223 -249319,CCC1CCCCN1C(=O)CSc1nnc(-c2cccc(Cl)c2)o1,0,0.15177861,17441 -249320,Cc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)nc1,0,0.36088553,6625 -249334,Cc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.19720636,14134 -249358,Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(F)cc1)N2,0,0.16739126,16229 -249365,COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)c(C)o2)cc1OC,0,0.49489525,3550 -249370,CC1Cn2c(nnc2-c2cccc(Cl)c2)S1,0,0.2429689,11325 -249389,CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3,0,0.37385273,6240 -249423,CC1CCc2nn(CC(=O)NC3CCCC(C)C3C)cc2C1,0,0.1650864,16403 -249482,Cc1cc(Nc2ccc(C)c(Br)c2)n2nc(C)nc2n1,0,0.36882988,6394 -249483,Cc1ccc(CSC2=NCCN2C(=O)c2ccco2)cc1,0,0.2341527,11801 -249489,COC(=O)c1cc(=O)[nH]c(SCc2cccc(C)c2)n1,0,0.21480787,12959 -249512,COc1cccc(OCc2nc3ccccc3[nH]2)c1,0,0.5000183,3436 -249516,CCOc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.1258408,19376 -249518,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1,0,0.498035,3476 -249526,COc1cc(OC)c(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl,0,0.19781886,14087 -249528,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1Cl,0,0.6333865,1760 -249533,COc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.18324418,15106 -249541,Cc1cccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1C,0,0.19414541,14377 -249543,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15702066,17023 -249556,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17825991,15447 -249595,COc1ccccc1-c1cc(N)n(S(=O)(=O)c2ccc(F)c(C)c2)n1,0,0.5399598,2842 -249606,CCCc1cc(C(=O)NC2CCCCC2)no1,0,0.19203857,14521 -249617,CCCc1cc(C(=O)Nc2cccnc2)no1,0,0.20994644,13251 -249622,CCOC(=O)C1CCCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)C1,0,0.12458753,19480 -249635,COc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.15637694,17076 -249652,CCN(CCN(C)C)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2,0,0.16900349,16117 -249670,O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.22449905,12355 -249689,CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC,0,0.23639713,11669 -249703,Cc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.2523533,10869 -249709,CCC(C)N(CCNC(=O)CC1Oc2ccccc2NC1=O)C1CCCCC1,0,0.11298714,20358 -249718,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.16072811,16733 -249762,COc1cccc(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)c1,0,0.17601874,15589 -249814,CCOCCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.11302111,20355 -249830,O=C(Nc1ccc(O)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16229503,16626 -249834,Cc1ccc2oc(=O)n(CC(=O)O)c2c1,0,0.13568065,18674 -249844,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCCc1ccccc1,0,0.123717085,19545 -249845,COc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1,0,0.38117638,6048 -249853,COc1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.43501475,4709 -249856,COC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.18758173,14828 -249907,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1,0,0.3750102,6208 -249916,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c1,0,0.51976967,3140 -249918,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1F,0,0.17549,15632 -249933,CCn1cc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c(C)n1,0,0.71310693,968 -249939,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)c1,0,0.10403003,20976 -249943,CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.28776538,9225 -249955,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.11241593,20401 -249960,CCc1c(C)nc(SCCOc2ccc(OC)cc2)[nH]c1=O,0,0.42860985,4865 -249971,CCOc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.19285898,14464 -249978,Cc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)cc1,0,0.18680733,14892 -249986,COc1ccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1,0,0.31281024,8247 -250006,CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.3289883,7650 -250036,O=C(CCC1CCCCC1)Nc1c[nH]c(=O)[nH]c1=O,0,0.124983445,19450 -250046,O=c1oc2ccccc2n1Cc1ccccc1Cl,0,0.39682037,5619 -250047,Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C,0,0.5850325,2312 -250069,O=C(COC(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1,0,0.07537631,22632 -250077,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)s2)c1,0,0.37283453,6270 -250113,CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCCN(C)C)c1ccccc1CC2,0,0.30664337,8495 -250118,Cc1cc(Nc2ccc(F)cc2F)n2nc(C)nc2n1,0,0.19748193,14110 -250144,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCC2)cc1,0,0.10653466,20804 -250175,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCCC2)o1,0,0.13940507,18386 -250185,Cn1cccc1Cc1nnc(SCC(N)=O)n1-c1ccc(F)cc1,0,0.08556497,22166 -250249,CCOC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.16484149,16427 -250286,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.31338394,8228 -250324,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN(C)C)c2c1,0,0.33115467,7582 -250342,COc1ccc(Cl)cc1Nc1cc(C)nc2nc(C)nn12,0,0.29774773,8829 -250351,COc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1OC,0,0.17502934,15663 -250361,Cn1c(CN2CCC(C(N)=O)CC2)c(C#N)c2ccccc21,0,0.15220761,17409 -250380,CC1(C)Cc2c(C#N)c(NCCCO)nc(-c3ccccc3)c2CO1,0,0.76057154,646 -250385,COc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.167563,16217 -250389,NC(=O)CN1CCN(C(=O)NC2CCCCC2)CC1,0,0.08677495,22106 -250409,COc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc1,0,0.31310079,8238 -250420,COc1cccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)c1,0,0.4642762,4092 -250421,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCOCC2)cc1,0,0.28393456,9394 -250444,CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1,0,0.18936208,14701 -250462,CN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)CC1,0,0.16481178,16430 -250482,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1nccs1)c1ccc(C(C)C)cc1,0,0.3735151,6250 -250487,Cc1cc(C)n(Cc2ccccc2F)c(=O)c1C#N,0,0.49773768,3481 -250496,Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.18303902,15125 -250508,CCOc1ccc2nc(N3CCCC(C(=O)N4CCN(CC)CC4)C3)sc2c1,0,0.28851074,9189 -250559,Cc1cccc(OCC(=O)NCc2ccncc2)c1C,0,0.17838712,15439 -250582,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1,0,0.1385782,18449 -250611,CCCc1cc(C(=O)Nc2ccccc2C(=O)OC)no1,0,0.2751189,9796 -250619,COc1ccccc1Nc1nc(N)nc(CN2CCC(Cc3ccccc3)CC2)n1,0,0.61292607,1958 -250648,COc1cccc(Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.33366585,7500 -250739,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)cc1,0,0.27100587,9983 -250751,Cc1cc(Nc2ccc(F)cc2Cl)n2ncnc2n1,0,0.2195648,12652 -250764,Cc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1,0,0.28022513,9552 -250765,Cc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(C)c1,0,0.24894837,11038 -250793,CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.24547224,11203 -250831,CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.35956794,6662 -250833,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCOCC2)c(C)o1,0,0.10181949,21145 -250836,COc1ccccc1-c1cc(C(=O)N2CCCCC2)no1,0,0.3049578,8561 -250837,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.2056436,13528 -250852,O=C(Nc1c(C(=O)O)oc2ccc(Br)cc12)c1ccccc1,0,0.26076293,10460 -250886,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(F)c1,0,0.16474907,16436 -250908,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,0,0.24215451,11360 -250917,COC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.07092412,22827 -250920,COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.14080478,18278 -250925,CCCSc1nnc2nc3c(nn12)c1ccccc1n3C,0,0.33446005,7472 -250926,CC1=C(C(=O)NC2CCC(C)CC2)C2(CCC(C)CC2)OC1=O,0,0.19515324,14301 -250935,CCc1ccccc1NC(=O)c1cc(-c2cccc(O)c2)on1,0,0.5562556,2637 -250966,CCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.055016927,23248 -250972,O=c1oc2ccccc2n1CCCOc1ccccc1,0,0.39753255,5604 -250990,COc1ccc(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.25601315,10692 -250995,CC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.19415078,14376 -251004,COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCC4CCCO4)c3C)C2)c1,1,0.67950946,1250 -251028,CSC1=NCCN1C(=O)COc1ccccc1,0,0.11235818,20404 -251030,CCOC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.16903871,16113 -251040,CCCN1C(=O)c2cc(C(=O)O)ccc2C1O,0,0.09586381,21536 -251054,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.13337973,18849 -251059,CCCc1cc(C(=O)Nc2cccc(Cl)c2)no1,0,0.4087149,5327 -251062,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCc5ccccc54)c3c2c1,0,0.44316587,4544 -251066,CC(C)c1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.1629729,16581 -251072,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.090382084,21897 -251085,CC(C)N1C(=O)CCC1C(=O)NCCc1ccc(Cl)cc1,0,0.09380652,21669 -251116,CCOC(=O)CCc1c(C)n(CC)c2ncnn2c1=O,0,0.09082248,21862 -251122,COc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.21464258,12973 -251135,CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.39128336,5774 -251140,CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1,0,0.40737036,5364 -251142,CCOC(=O)C(CC)n1nc(C)n2c(cc3sccc32)c1=O,0,0.2083474,13330 -251155,CCOc1ccc(Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1,0,0.33644938,7400 -251166,O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.10230917,21109 -251210,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.12524891,19435 -251221,CC(=O)N1CCN=C1SCc1ccccc1,0,0.12225463,19647 -251223,Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1,0,0.84854764,212 -251224,COC(=O)c1cc(=O)nc2scc(C)n12,0,0.18232222,15168 -251233,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCC4C)c3c2c1,0,0.16427454,16476 -251247,COc1ccc(C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,0,0.2951011,8929 -251258,CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21,0,0.4607324,4164 -251275,Cn1c(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2c2ccccc21,0,0.8031277,407 -251288,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)c(Br)c3C)cc12,1,0.5922171,2215 -251290,CCc1ccc(-c2nc(CN3CCCC(C(=O)O)C3)c(C)o2)cc1,0,0.16246581,16612 -251291,CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1,0,0.06676638,22955 -251304,O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCCCC1,0,0.3161449,8108 -251305,CCN1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.3071366,8477 -251323,NC(=O)c1cc(Cl)cn(-c2ccccc2)c1=O,0,0.19504821,14313 -251340,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1OC,0,0.08880829,21986 -251358,CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1,0,0.39409605,5699 -251359,Cc1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.3531355,6863 -251368,COc1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OC,1,0.57269615,2449 -251391,CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O,0,0.36551562,6492 -251397,CSCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O,0,0.123308785,19580 -251405,CCOC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)[nH]n2c1=O,0,0.2232174,12436 -251409,Cc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.24614415,11170 -251410,Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1,0,0.5843427,2319 -251416,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.17440432,15707 -251441,CC1=C(C(=O)NC(C)C)C2(CCC(C)CC2)OC1=O,0,0.18495084,15015 -251447,Cc1ccc(C(=O)CC(C(=O)O)c2cn(CCC#N)c3ccccc23)cc1,0,0.3611609,6611 -251451,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccccc3Cl)o2)n1,1,0.5643575,2548 -251468,CCOc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21,0,0.20173578,13798 -251469,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,0,0.20049204,13898 -251479,O=C(c1ccccc1F)N1CCN=C1SCc1cccnc1,0,0.19555701,14267 -251481,CCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.10199276,21131 -251482,O=C(CN1C(=O)COc2ccccc21)Nc1ccc(F)cc1,1,0.15760364,16982 -251489,COc1ccc(C2NC(=O)c3n[nH]c(C)c32)c(OC)c1,0,0.3095404,8384 -251493,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(C)C)o1,0,0.083162494,22283 -251518,CC(C)c1ccc(C(O)c2cnc(C(C)C)n2C)cc1,0,0.40971586,5302 -251523,CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.112141155,20422 -251545,Cc1cc(C(=O)Nc2cccnc2)on1,0,0.17577994,15611 -251546,COc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.22226706,12483 -251548,CCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C,0,0.28626207,9292 -251570,CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.16484167,16426 -251575,CC1CCN(C(=O)C(Cc2ccccc2)n2cccc2)CC1,0,0.19010404,14649 -251577,CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.122872256,19606 -251584,Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.23442039,11788 -251596,CC(C)Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.33264115,7535 -251603,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)c1,0,0.39737332,5608 -251606,COC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.40817514,5345 -251619,CCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.37487122,6215 -251624,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1,0,0.46753275,4030 -251656,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1,0,0.17682126,15542 -251663,Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.1909598,14587 -251666,CCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1,0,0.14816047,17741 -251668,CCc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1,0,0.39526027,5664 -251680,COc1cc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc(OC)c1OC,0,0.61125267,1983 -251695,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccccc2)c(C)o1,0,0.24869111,11055 -251701,CC1=C(C(N)=O)C(c2cccc(O)c2)n2nc(CCCO)nc2N1,0,0.18830176,14777 -251713,CCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.13835701,18469 -251718,CC(C)CCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.087024964,22089 -251721,CCCN(CCC)C(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.159349,16845 -251722,Cc1cccc(C)c1OCC(O)Cn1ccnc1C,0,0.2021353,13773 -251737,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)N1CCc2ccccc2C1,0,0.22943811,12072 -251738,COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl,0,0.34371433,7167 -251762,CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O,0,0.46887925,4005 -251765,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)n1,0,0.1429169,18126 -251783,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)c(OC)c1,0,0.4121379,5250 -251787,CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.36548108,6496 -251796,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OC)c1,0,0.27657792,9734 -251825,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(c2ccccc2)CC1,0,0.38909757,5843 -251828,CCOc1ccc(NC(=O)N(C2CCCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.09404073,21654 -251846,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ccc21,0,0.13814059,18481 -251853,COc1ccc(CCNc2oc(-c3ccc(C)cc3)nc2C#N)cc1OC,0,0.6867255,1186 -251864,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCCC3)c(C)o2)cc1,0,0.13469803,18763 -251868,CCC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O,0,0.16708106,16250 -251879,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1,0,0.29380724,8971 -251902,N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.33827055,7332 -251911,CCOc1ccc(NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1,0,0.19743985,14115 -251918,O=C(CN1CC(c2ccccc2)CC1=O)Nc1cccc(F)c1,0,0.13521096,18716 -251957,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.2596786,10512 -251970,CCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.7409642,770 -252006,COc1ccc(CCNC(=O)CC2Oc3ccc(Cl)cc3NC2=O)cc1OC,0,0.15400597,17271 -252009,CC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1,0,0.13791792,18500 -252012,CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.14274877,18134 -252021,Cc1ccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)cc1C,0,0.10703931,20771 -252030,CCCCN(Cc1ccccc1)C(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.16941355,16091 -252041,CCOc1ccc2[nH]c(C)cc(=O)c2c1,0,0.3410737,7250 -252066,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1OC,0,0.17121983,15940 -252067,CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.3397079,7288 -252098,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCC1CCCO1,0,0.13163076,18978 -252104,CCOC(=O)c1c(C)oc2cc(Br)c(O)c(Br)c12,0,0.7681662,597 -252116,CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12,0,0.2802535,9549 -252125,COCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.086780824,22105 -252126,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCOCC1,0,0.28204635,9475 -252127,COCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2,0,0.40604252,5402 -252141,COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(OC)c1,0,0.21024653,13233 -252156,CC(c1ccc(Br)cc1)N1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.21050565,13210 -252160,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC1CCCC1,0,0.119016975,19905 -252187,COc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1OC,0,0.20098385,13863 -252231,CC(C)OC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.16850813,16151 -252232,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(F)c2)cc1,0,0.15329522,17322 -252253,Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1F,0,0.5081598,3313 -252281,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C#N,0,0.30506575,8555 -252290,Cc1cc(Nc2ccc(F)c(Cl)c2)n2nc(C)nc2n1,0,0.29639715,8874 -252296,C=CCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.14009224,18333 -252325,C#CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.2216796,12524 -252332,Cc1noc(C)c1CSc1nc2ccccc2[nH]1,0,0.39111787,5778 -252333,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncccn3)cc2)c1C,0,0.116996996,20051 -252367,Cc1ccccc1OCc1nnc2n1CC(C)S2,0,0.1699359,16036 -252379,Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1,0,0.62728065,1815 -252416,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.19265826,14479 -252421,COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,0,0.21297482,13076 -252425,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.21196209,13138 -252427,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCCC1,0,0.064267755,23046 -252444,CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.07722376,22536 -252460,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.1121445,20421 -252481,COc1ccc(OC)c(NC(=O)c2nnn(CCc3ccccc3)c2N)c1,0,0.4041728,5454 -252489,CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.6412162,1660 -252505,Cc1cc(Nc2ccc(Br)cc2F)n2nc(C)nc2n1,0,0.329924,7620 -252508,Cc1ccc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2cccnc2)cc1,0,0.08540661,22172 -252512,Nc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12,0,0.32970452,7625 -252531,CCC(C)NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.09260022,21744 -252545,CCN(CC)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.2731092,9888 -252620,CCOCCCNC(=O)C(c1ccc(C)cc1)N1CCOCC1,0,0.15983437,16813 -252621,COc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.77127135,577 -252627,CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O,0,0.19188675,14532 -252633,O=C(NCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.17129347,15933 -252656,CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.18727577,14856 -252661,CN(C)c1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1,0,0.55006474,2712 -252674,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)CC1,0,0.19697718,14151 -252685,CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC,0,0.2217376,12521 -252699,CN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.38262403,5999 -252710,COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]c2c1,0,0.56395423,2554 -252713,Cc1ccccc1-c1noc(-c2cccs2)n1,0,0.31275716,8252 -252715,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C)cc3)C4C2=O)CC1,0,0.14374724,18062 -252716,COc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.3736988,6245 -252723,CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccccc3O)on2)C1,0,0.34855503,7012 -252739,Cc1cc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)oc2C)no1,0,0.3097274,8376 -252750,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SC(C)C3)cc1,0,0.49472976,3557 -252764,COc1ccccc1-c1nnc(NC(=O)c2ccccc2F)o1,0,0.47707915,3862 -252765,CCCCN(CCCNc1ncnc2nc[nH]c12)c1ccccc1,0,0.29410565,8964 -252781,CCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16621423,16317 -252782,CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.46484646,4077 -252800,CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.19618388,14222 -252803,C=C(C)Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.3648959,6510 -252806,CCCS(=O)(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.18279906,15138 -252809,COc1ccc(OC)c2c1sc(=NC(=O)C(C)C)n2C,0,0.33101532,7586 -252816,CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O,0,0.12241922,19633 -252819,COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.27971527,9583 -252822,CCOC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.31729966,8068 -252828,CCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2045292,13607 -252829,CCS(=O)(=O)NCc1csc(-c2ccccc2)n1,0,0.22047338,12601 -252832,O=C(NCc1ccc(F)cc1)c1cnc2n(c1=O)CCS2,0,0.12977701,19118 -252861,CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.3505856,6951 -252865,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.39229673,5759 -252875,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1,0,0.33494416,7448 -252881,CCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2577094,10603 -252883,CCOC(=O)c1[nH]c2ccccc2c1NC(C)=O,0,0.27386487,9853 -252887,CCCCN(Cc1ccccc1)c1ncnc2nc[nH]c12,0,0.28468943,9356 -252888,Cc1ccccc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O,0,0.17218792,15865 -252889,CC1CC(C)CN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1,0,0.16414249,16490 -252918,Oc1c(C(c2ccco2)N2CCC3(CC2)OCCO3)sc2ncnn12,0,0.26477453,10274 -252926,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,0,0.32881233,7656 -252935,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.22961871,12062 -252941,CCCCCn1c(CCCNC(=O)CC)nc2ccccc21,0,0.26322576,10349 -252961,CCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.2430056,11320 -252971,O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.1251889,19437 -252985,CCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C,0,0.15120837,17490 -252988,C=C(C)Cn1c(NCCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.23939939,11509 -252998,CC(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.32529822,7789 -253010,COCCn1c(SC)nnc1-c1c[nH]c2ccccc12,0,0.19962929,13964 -253017,C=CCNC(=O)c1cnc2n(c1=O)CCS2,0,0.10301826,21053 -253029,CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.20942196,13282 -253032,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2o1,0,0.36579728,6485 -253050,COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.12487567,19459 -253086,CCOc1cc(C(=O)Nc2nnc(C)s2)cc(OCC)c1OCC,0,0.3177192,8055 -253102,Cc1cc2cc(CNS(=O)(=O)N(C)C)ccc2[nH]1,0,0.25506234,10740 -253111,COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SC(C)C2,0,0.10447795,20951 -253113,COC(=O)c1ccsc1NC(=O)C1=COCCO1,0,0.16508932,16402 -253148,O=c1cccc2n1CC1CC2CN(C(c2ccccc2)c2sc3ncnn3c2O)C1,0,0.287656,9233 -253156,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.14672247,17858 -253172,Oc1c(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12,0,0.43115452,4806 -253203,COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1,1,0.6872338,1180 -253215,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC,0,0.04168898,23402 -253224,CCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.061174273,23133 -253239,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.15416797,17254 -253247,CCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.26351586,10335 -253278,CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.31586874,8120 -253296,COc1ccc(Cl)cc1C(=O)NCc1cn2c(C)csc2n1,0,0.3037304,8614 -253315,CCOCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.057084374,23219 -253319,CCCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.1693152,16095 -253326,COc1ccc(-n2ncc3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc32)cc1,0,0.745428,739 -253329,CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.40684766,5374 -253353,CSc1nnc(CNC(=O)c2ccccc2)n1-c1cccc(C)c1,0,0.10953142,20602 -253359,COc1cccc(C(c2sc3ncnn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.23134685,11979 -253371,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1OC,0,0.22782034,12153 -253378,COC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1,0,0.40444905,5445 -253386,CCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1,0,0.12188358,19674 -253399,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(C)CC1,0,0.10671724,20790 -253415,CCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1,0,0.13571614,18669 -253433,COC(=O)C1Sc2[nH]c(=O)sc2C(c2ccc(Cl)cc2)C1C(=O)OC,0,0.35226306,6886 -253436,Cn1c(NC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.19711694,14139 -253455,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.34900898,7004 -253470,COc1ccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1,0,0.5992315,2121 -253471,CCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.22470236,12343 -253480,CCOCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16326904,16557 -253513,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccc(Cl)c1,0,0.6233853,1855 -253517,Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,0,0.474462,3903 -253518,Cc1nc2ccccc2cc1C(=O)NCc1ccco1,0,0.34529847,7108 -253536,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCCc1ccccc1,0,0.32202965,7903 -253544,CCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21,0,0.42724785,4897 -253548,CCCCCn1c(CNC(=O)CCC)nc2ccccc21,0,0.17482942,15676 -253577,CCOC(=O)Cn1c(=O)c(-c2ccccc2N)nc2ccccc21,0,0.44366485,4538 -253584,CCCC(=O)Nc1nc2ccc(OCC)cc2s1,0,0.3284838,7673 -253588,Cc1csc2ncc(C(=O)N3CCc4ccccc43)c(=O)n12,0,0.38021636,6067 -253600,NC(=O)c1oc2ccccc2c1NC(=O)C1CCCCC1,0,0.18107057,15255 -253633,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1,0,0.05026737,23321 -253640,COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc32)cc1OC,0,0.09867681,21365 -253641,C=CCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.15867084,16900 -253659,CCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.17448382,15698 -253666,CCCc1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,0,0.37790164,6132 -253674,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12,0,0.0724413,22772 -253713,CC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.16450903,16455 -253715,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.20539284,13551 -253716,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1,0,0.108579025,20677 -253719,O=C(O)CCn1c(=O)[nH]c2ccccc2c1=O,0,0.12215924,19652 -253731,O=C(NCCSc1c[nH]c2ccccc12)c1ccco1,0,0.2741023,9843 -253740,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC,0,0.2717998,9939 -253761,CC(C)Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.13906543,18411 -253778,COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1,0,0.32643396,7748 -253782,O=C(c1cnc2sccn2c1=O)N1CCCc2ccccc21,0,0.2929356,9007 -253783,CCN1CCN(CC(=O)Nc2ccc(C)cc2C)C(=O)C1=O,0,0.120472886,19784 -253798,CCn1cc(S(=O)(=O)CC(=O)Nc2cccc(C)c2)c2ccccc21,0,0.13853921,18454 -253810,Cc1cccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)c1,0,0.5720836,2458 -253813,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)cc2)c2cccnc2)CC1,0,0.18384725,15067 -253853,CCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.3408379,7256 -253859,CCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1,0,0.40568325,5410 -253862,CCC(CO)Nc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.3367316,7386 -253878,CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1,0,0.22946186,12070 -253881,O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21587454,12891 -253888,Oc1c(C(c2cccs2)N2CCN(c3ccccc3)CC2)sc2ncnn12,0,0.16319412,16563 -253889,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.35367417,6851 -253902,C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.22544219,12316 -253905,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O,0,0.40632087,5394 -253953,CCOC(=O)c1csc(NC(=O)C2CCCCC2)n1,0,0.21403924,13011 -253959,CC(=O)C1C(c2ccc(OC(F)F)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.16985482,16041 -253966,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.26908028,10072 -253983,CCCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17150387,15919 -254010,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.3155093,8136 -254022,CCCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.36900908,6387 -254065,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccco1,0,0.13060409,19062 -254068,O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.1830381,15126 -254083,Cc1cccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12,0,0.2707473,9992 -254101,CCC(Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)OC,0,0.33898565,7313 -254125,Cc1cccc(-n2ncc3c(NCc4ccco4)ncnc32)c1,1,0.596256,2166 -254139,COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4)c3n2)c1OC,0,0.20310278,13706 -254149,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.15092948,17515 -254151,CCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.3075039,8462 -254177,CCSc1nnc(NC(=O)c2ccccc2)s1,0,0.18580672,14959 -254184,CS(=O)(=O)c1ccc(N)cc1,0,0.24283807,11331 -254189,Cc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.22817785,12137 -254200,CC(C)Cc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.17439856,15709 -254211,CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C,0,0.5879845,2275 -254216,CCn1c(C(C)NC(=O)c2cccs2)nc2ccccc21,0,0.3100948,8366 -254220,CC(C)Sc1nnc(NC(=O)C2CC2)s1,0,0.15722638,17013 -254244,CC(C)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.14946009,17631 -254255,Cc1ccc(C)c(Nc2ncnc3nc[nH]c23)c1,0,0.3644897,6521 -254265,CCSc1nnc(NC(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.19750157,14107 -254271,CCCC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.10507262,20907 -254290,COc1cc(C(=O)NCc2cn3cccc(C)c3n2)cc(OC)c1OC,0,0.4780708,3848 -254291,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.2487196,11054 -254315,Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.27407843,9844 -254318,COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)C3)cc1,0,0.46374595,4103 -254321,CC(=O)Nc1sc(N)nc1-c1ccccc1,0,0.24985212,10987 -254325,CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,0,0.26885912,10081 -254332,CCCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.17624229,15577 -254357,Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21,0,0.3719113,6297 -254360,CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.18186012,15198 -254364,O=C(c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1,0,0.2059349,13506 -254391,Cn1c(=NC(=O)C2CC2)sc2cc(F)cc(F)c21,0,0.3206221,7959 -254392,CCn1c(SC)nnc1-c1c[nH]c2ccccc12,0,0.22060406,12592 -254404,CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.095459096,21561 -254409,Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)c1ccco1,0,0.75706655,669 -254411,CCC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.097043216,21463 -254418,CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21226992,13123 -254420,CCSc1nnc(NC(=O)C(C)C)s1,0,0.122305796,19643 -254424,CCCC(=O)NC(C)c1nc2ccccc2n1CC,0,0.20127954,13835 -254435,CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17471114,15683 -254444,CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.5579712,2615 -254469,COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1,0,0.7182191,942 -254485,CCc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)s1,0,0.21451275,12983 -254486,CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.22188352,12509 -254511,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12756751,19258 -254530,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.458579,4221 -254534,COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.18702903,14881 -254539,Cn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.16501145,16410 -254541,CCC(CC)C(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.21547157,12918 -254544,C=C(C)Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C,0,0.13711467,18566 -254559,Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.5792039,2372 -254567,CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)SC(C)C2,0,0.35196453,6896 -254571,COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21,0,0.11227532,20411 -254572,O=C(Nc1ncc(Cc2ccccc2)s1)C1CCCO1,0,0.3503326,6960 -254588,COc1ccc(N2C(=O)CCC2=O)cc1,0,0.16566856,16359 -254608,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.34378657,7163 -254633,CCOC(=O)c1c(NC(=O)OC)sc(C(=O)N(CC)CC)c1C,0,0.16037267,16760 -254635,Clc1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.37254864,6279 -254640,CC(=O)c1ccccc1OC(=O)c1ccco1,0,0.20503314,13573 -254689,Fc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1,0,0.38928413,5835 -254690,COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N,0,0.40160632,5502 -254691,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.2687453,10090 -254709,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1OC,0,0.14128973,18249 -254718,Cc1cccc(C(=O)N2CCN(C(=O)c3cccc(C)c3)C(C)C2)c1,0,0.1874349,14843 -254748,Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1,0,0.21475492,12963 -254752,Cc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)o1,0,0.2244579,12357 -254784,COC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.14146604,18231 -254794,Cc1nc(SCCC(=O)O)c2ccccc2n1,0,0.2443089,11269 -254800,CC(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1,0,0.35432485,6824 -254807,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2=O,0,0.24975485,10997 -254853,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1,0,0.10854187,20685 -254875,O=c1nc(-c2ccccc2)cc(-c2ccccc2)[nH]1,0,0.5760672,2409 -254889,CCCCNc1cc(=O)n(C)c(=O)n1C,0,0.19053245,14618 -254904,Cc1ccc(S(=O)(=O)NC(=NCC(=O)O)c2ccccc2)cc1,0,0.16775818,16202 -254905,CC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,0,0.31069976,8340 -254917,COc1ccc(OC)c(C(C)NC(C)=O)c1,0,0.16171095,16669 -254962,Cc1c(CN2CCCCC2C)c(=O)n(-c2ccccc2)n1C,0,0.13362812,18833 -254967,Cc1ccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.29191014,9043 -254969,COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC,0,0.31987154,7983 -254980,CCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.17699291,15532 -254989,CSc1ccc(NC(=O)CC(C)=O)cc1,0,0.13529857,18707 -255027,CCOC(=O)c1c(N=CN(C)C)c(C#N)n2c1CCC2,0,0.42712954,4899 -255053,COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.13704033,18576 -255054,Cc1cc(C)nc(SCC(=O)NCc2ccco2)n1,0,0.12054941,19777 -255071,Cc1ccc(NP(C)(=O)Oc2ccccc2)c(C)c1,0,0.42186412,5012 -255095,O=C(c1cccnc1)N1CCc2ccccc2C1,0,0.14358348,18074 -255096,CN1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.24893247,11040 -255106,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1,0,0.09081875,21863 -255109,CC(C)(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.4604818,4170 -255118,CCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1,0,0.25401452,10794 -255124,CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.1766452,15555 -255130,Cc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.66297144,1421 -255156,CCCCCCOC(=O)NCC(O)c1ccccc1,0,0.44601533,4488 -255167,CC1(C)CC(=O)C(C=NCC2CCCO2)=C(O)C1,0,0.07783277,22512 -255171,C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1,0,0.3871485,5887 -255173,Clc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1,0,0.4569834,4251 -255176,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O,0,0.5708594,2468 -255181,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1OC,0,0.10407139,20970 -255187,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.34431973,7145 -255192,CSc1nnc(-c2ccccc2)o1,0,0.17266603,15833 -255219,Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.32708132,7720 -255220,Cc1cc(C)nc(SCC(=O)N2CCCCC2)n1,0,0.10778205,20724 -255226,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.258324,10573 -255253,CN(C)S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.049379688,23335 -255259,CCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.119347334,19876 -255288,Fc1ccc(CSc2nc3ncccc3[nH]2)cc1,0,0.32408014,7835 -255294,CC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)NC(=O)N1C,0,0.4108981,5279 -255312,Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br,0,0.12432592,19501 -255317,Cc1ccc(OCCCN(C)C)c(Br)c1,0,0.2263328,12259 -255321,CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.4486325,4436 -255324,CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.6535742,1517 -255325,O=C(Nc1ccccc1)c1ccccc1O,0,0.27324933,9878 -255329,Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.2361604,11690 -255349,COc1cccc(-c2nc3cc(C)ccc3o2)c1,0,0.5382034,2868 -255369,Cn1c(/N=C/c2cccs2)nc2ccccc21,0,0.50543576,3344 -255370,COc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.1973408,14126 -255387,O=C(COc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,0,0.1739229,15745 -255397,Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.7859704,509 -255406,CCCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.348685,7011 -255420,OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12,1,0.72323763,900 -255442,COc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1,1,0.7610839,642 -255447,CCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.3165091,8095 -255448,O=C1C(=C(O)c2ccccc2)C(=O)c2ccccc21,0,0.6322351,1774 -255458,O=C(c1ccccc1F)N1CCN(CC2CC3C=CC2C3)CC1,0,0.21391204,13021 -255473,COc1ccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.061557926,23117 -255487,Cc1csc(NC(=O)c2ccco2)n1,0,0.26696825,10163 -255489,CS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.15737884,17001 -255505,COc1ccccc1CC(=O)NCC1CCCO1,0,0.11656618,20103 -255518,COCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.14304405,18114 -255522,O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1,0,0.16389482,16506 -255531,CCOC(=O)Cn1c(-c2nonc2NC(=O)c2ccccc2F)nc2ccccc21,0,0.66838545,1369 -255537,CCN(CC)c1ccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1,0,0.4138432,5220 -255562,CC(=O)c1ccc(N2CCN(CCC#N)CC2)c(F)c1,0,0.23486497,11767 -255565,CN(C(=O)c1cccs1)c1ccccc1C(=O)O,0,0.09633586,21506 -255567,CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1C,0,0.12338775,19575 -255585,CCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1,0,0.25682315,10661 -255607,OCC(CO)(CO)N=Cc1cc(Br)ccc1O,0,0.55437124,2666 -255624,CCn1c(C)c(C(C)=O)c(N2CCCC2)nc1=S,0,0.24752426,11099 -255627,Cc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.4185789,5111 -255676,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1,0,0.36625475,6478 -255687,Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21,0,0.44381896,4532 -255713,O=C1CC(C2CCCO2)C(=O)N1c1cccc(Cl)c1,0,0.19031757,14636 -255726,O=C(CCCOc1ccccc1)NCC1CCCO1,0,0.12693988,19304 -255730,COc1ccccc1N(CC(=O)NCc1ccccn1)S(C)(=O)=O,0,0.090323105,21900 -255733,COc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O,0,0.28718904,9248 -255737,N#Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.1955163,14272 -255752,O=C(CCN1CCN(CCO)CC1)Nc1ccc(F)c(F)c1,0,0.106226206,20824 -255755,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2C)C1,0,0.17515014,15649 -255760,COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OC)c1OC,0,0.8136471,349 -255761,CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.2974455,8846 -255762,CCCCOc1ccc(C2(C)CC(=O)NC2=O)cc1,0,0.21423474,13001 -255766,COC(=O)C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,0,0.20116632,13846 -255773,O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,0,0.11887114,19913 -255782,O=C(NC1CCS(=O)(=O)C1)c1ccccc1C(=O)c1ccccc1,0,0.13573512,18668 -255785,CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.093909934,21666 -255810,O=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccc(Cl)cc1,0,0.5961117,2169 -255811,CN(C)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.43947855,4621 -255850,COC(=O)c1cccc(OC(N)=O)c1,0,0.15640903,17072 -255851,CC(=NCc1cccnc1)C1=C(O)c2ccccc2C1=O,0,0.5382256,2866 -255878,COc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)O)cc1OC,0,0.0671057,22941 -255882,CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.44663516,4476 -255894,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)cc1,0,0.19895302,14015 -255899,COc1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC,1,0.31368026,8214 -255900,CC1=C(C)C(=O)N(CCC(=O)O)C1=O,0,0.14087656,18273 -255908,CCCCc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.24941213,11017 -255940,O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCC2,0,0.50488394,3351 -255950,COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)F)oc12,0,0.54544413,2778 -255973,COCCN(CCOC)Cc1c(C)[nH]c2ccccc2c1=O,0,0.23404875,11802 -255974,O=C(c1cccnc1)N1CCc2ccccc21,0,0.19639498,14206 -255985,NC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.17846796,15434 -255998,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1,0,0.32134652,7940 -256002,CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21,0,0.1795539,15369 -256009,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)cc1,0,0.06456065,23033 -256015,O=C1C(C=NCc2ccco2)=C(O)c2ccccc21,0,0.6557843,1500 -256064,COc1cc(O)c(NC(C)=O)c2nonc12,0,0.3527411,6873 -256071,CCCCOc1cccc(C2(C(=O)O)CCCC2)c1,0,0.22009829,12624 -256075,CCCCOC(=O)c1ccc(NC(C)=O)cc1,0,0.17129973,15932 -256098,COc1ccccc1N(CC(=O)NCCc1ccccc1)S(C)(=O)=O,0,0.12263849,19622 -256110,CCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O,0,0.21665859,12847 -256123,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.17725101,15507 -256140,Cc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1,0,0.3186434,8025 -256142,CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18070807,15285 -256179,CCCCOc1ccc(CN2CCN(CCO)CC2)cc1,0,0.27883717,9626 -256181,CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1,0,0.36118412,6609 -256195,Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.054270748,23262 -256200,COc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC,0,0.38660443,5906 -256217,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.27414852,9841 -256226,COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1,0,0.3331926,7515 -256236,Cc1cccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1,0,0.1547516,17205 -256237,CCOC(=O)CNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O,0,0.13263462,18900 -256238,C=CCOC(=O)CCP(=O)(CCC(=O)OCC=C)c1ccccc1,0,0.3068929,8486 -256257,CCCOc1ccc(CCN2CCC(=O)NC2=O)cc1C,0,0.19505076,14312 -256264,COC(=O)/C=C(\C)NC(=O)c1cccs1,0,0.2589791,10545 -256275,Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)o1,0,0.20544128,13547 -256277,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1,0,0.38729346,5885 -256280,CC(=O)c1ccc(NC(=O)CSC(C)C)cc1,0,0.12800328,19229 -256287,CCCCCCNC(=O)Nc1ccccc1,0,0.34126228,7241 -256288,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.21006528,13243 -256312,C=CCNC(=O)c1ccc(C)cc1Cl,0,0.16101408,16718 -256320,COCCOC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12,0,0.52028364,3134 -256347,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,1,0.28907976,9165 -256368,COC(=O)c1c(N=CN(C)C)c(C#N)c2n1CCCC2,0,0.6168907,1913 -256377,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C,0,0.24705575,11126 -256392,CC(=O)Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1,0,0.17114678,15945 -256408,O=C(NCCSCc1ccco1)Nc1ccccc1,0,0.14903724,17668 -256411,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1,0,0.30769947,8450 -256413,CCCCOc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.23239887,11911 -256430,CCOP(=S)(OCC)SCOC(=O)NCC(=O)OC,0,0.1358578,18659 -256447,C=CCNC(=O)c1ccccc1NC(=O)c1cccc(C)c1,0,0.1518749,17436 -256451,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2F)CC1,0,0.25972953,10509 -256454,O=C(NO)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1,0,0.1886548,14755 -256465,COc1ccc(CN2CCCCC2c2cccnc2)cc1C,0,0.32927358,7638 -256472,CCCCNC(=O)CSc1nnc(NC(C)=O)s1,0,0.08027367,22406 -256477,CCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.35948056,6664 -256484,O=C(O)CCCC(=O)OCCCCc1cccs1,0,0.13622457,18632 -256486,C=CCc1ccccc1OCC(O)Cn1ccnc1C,0,0.16507903,16406 -256493,CC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.17083247,15963 -256495,CC(C)(C)SCCNC(=O)CSc1ccccc1,0,0.21014151,13238 -256515,CCCCCCc1nnc(NC(=O)OCC)s1,0,0.12919654,19154 -256541,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2)C1,0,0.15912148,16864 -256549,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.39683914,5617 -256550,Cc1cc2ncn(CC(O)COC3CCCCC3)c2cc1C,0,0.33497134,7446 -256601,CCOc1ccccc1N1CCN(Cc2cccc(OC)c2OC)CC1,0,0.4899375,3645 -256604,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccco1,0,0.39075232,5789 -256646,COc1nc(NC23CC4CC(CC(C4)C2)C3)nc(OC)n1,0,0.6731229,1317 -256647,N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N,0,0.75262994,696 -256649,CCCCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1,0,0.43721426,4664 -256657,COC(=O)CN(c1ccccc1C)S(C)(=O)=O,0,0.13077612,19048 -256667,Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nncn21,0,0.24267986,11335 -256673,COc1ccc(NC(=O)CCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.10329822,21028 -256679,CCOC(=O)N/C(N)=N/c1nc2ccccc2s1,0,0.27612856,9749 -256698,CCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.15619308,17088 -256707,CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.11710837,20043 -256713,COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1,0,0.5256233,3056 -256719,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.09300767,21722 -256720,c1ccc(-c2noc(-c3cccnc3)n2)cc1,0,0.22070366,12587 -256732,CS(=O)(=O)Nc1cccc2cccnc12,0,0.31212783,8280 -256758,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(O)c1,0,0.17402676,15740 -256776,COc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.16060382,16746 -256791,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccn1,0,0.39774215,5600 -256818,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1,0,0.058987707,23177 -256833,COC(C(=O)Nc1cccc(F)c1)c1ccccc1,0,0.19818187,14066 -256846,COc1ccc(NCCNc2ccc(OC)cc2)cc1,0,0.4118502,5263 -256858,Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.168988,16119 -256866,CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.4101931,5291 -256897,CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1,0,0.2139235,13018 -256915,Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O,0,0.33670712,7387 -256923,CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.3190759,8012 -256943,COc1ccc(C)cc1NC(=O)c1ccoc1C,0,0.3001966,8749 -256951,CCC(CO)N=CC1=C(O)CC(C)(C)CC1=O,0,0.13751024,18534 -256958,O=S(=O)(NCC1CCCO1)c1cc(Cl)ccc1Br,0,0.18830435,14775 -256973,CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.11545681,20187 -256991,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,0,0.17582917,15603 -256993,COc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.30228707,8670 -257006,Nc1nnc(-c2ccco2)s1,0,0.20026098,13922 -257027,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC,0,0.3424042,7214 -257037,Cc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O,0,0.45625198,4274 -257038,COc1cc(C(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc(OC)c1OC,0,0.18074694,15281 -257049,CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1,0,0.24316438,11313 -257062,COc1ccc(OC)c(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1,0,0.6398926,1676 -257070,CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1,0,0.5418188,2822 -257074,C=CCc1cccc2cc(C(=O)OCC)c(=O)oc12,0,0.26132944,10430 -257075,CCOc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.36947197,6373 -257087,CCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)cc1,0,0.097086444,21461 -257090,Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.54890805,2733 -257136,COc1cccc(OCCOCCN(C)CCO)c1,0,0.18416032,15054 -257140,Cn1ccnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.1255521,19404 -257169,CNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.36728093,6441 -257183,CCCCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.74742556,724 -257185,COc1ccc(/C(N)=C/C(=O)C(C)(C)C)cc1,0,0.29590353,8905 -257187,Cc1ccc(N=Cc2ccc[nH]2)c(O)c1,0,0.48805878,3675 -257197,COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.200408,13903 -257217,COc1cccc(CN=CC2=C(O)CC(C)(C)CC2=O)c1OC,0,0.23274192,11891 -257223,CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)C2=C(CC(C)(C)CC2=O)N1,0,0.38591492,5917 -257239,Cc1cc(Cl)ccc1OCC(=O)NCCC(=O)O,0,0.10724101,20756 -257246,CC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl,0,0.12710582,19290 -257247,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1,0,0.11037942,20540 -257254,COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.12920704,19152 -257264,CCOc1cc(C(=O)N(C)c2ccccc2)cc(OCC)c1OCC,0,0.34718773,7053 -257271,COc1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC,0,0.07467239,22669 -257272,CC(C)CC1C(C#N)=C(N)SC(N)=C1C#N,0,0.34401813,7157 -257281,CC1CN(C(=O)N(C)C)CCN1C(=O)N(C)C,0,0.10118945,21201 -257289,COc1ccc(C(=O)Oc2ccc(/C=N/O)cc2)cc1,0,0.5182763,3162 -257294,C=CCc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,0,0.4067506,5376 -257296,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,1,0.22661524,12235 -257330,CCCC(=O)NCCCCNC(=O)CCC,0,0.088354565,22015 -257342,C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccccc1,0,0.18307804,15121 -257347,Cc1ccccc1OCC(=O)Nc1ccccc1CO,0,0.23703068,11635 -257350,Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.46162322,4141 -257367,CCOC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.10622026,20826 -257372,CC(C)(C#CCN1CCCC1)OCCC#N,0,0.28790504,9219 -257379,Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCCO1,0,0.22124751,12557 -257380,CCOC(=O)CSc1nc(N)nc(C)c1Br,0,0.30120596,8714 -257383,Cc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1,0,0.62150526,1875 -257414,CCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)OC)C(=O)N1,0,0.37010086,6350 -257421,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O,0,0.35707363,6729 -257439,CC(CCc1ccccc1)C(=O)NO,0,0.1634752,16542 -257443,CN(Cc1ccc(O)cc1)C1CCCCC1,0,0.33295995,7519 -257455,CC1=CCC2C(=O)N(c3cccc(C(=O)N(C)C4CCCCC4)c3)C(=O)C2C1,0,0.15364303,17295 -257463,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cc2)C1,0,0.18746817,14839 -257468,Cc1cc(Br)c(S(=O)(=O)NCCN2CCOCC2)cc1C,0,0.21997796,12635 -257475,O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.26634872,10190 -257479,CC(=O)Nc1cc(OC(=O)c2ccco2)cc(OC(=O)c2ccco2)c1,0,0.32738894,7710 -257497,O=C(CNC(=O)c1ccccc1F)NC1CC1,0,0.08596542,22144 -257499,CCN(CC)C(=O)CSc1nsc(SCC(=O)N(CC)CC)c1C#N,0,0.19776446,14094 -257537,CCN(Cc1ccccc1)Cc1c(F)cccc1F,0,0.27807492,9661 -257547,CCOC(=O)CCc1c(C)nc2cc(-c3ccc(F)cc3)[nH]n2c1=O,0,0.2314239,11971 -257554,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.129088,19160 -257563,O=C1CC(N2CCC(O)CC2)C(=O)N1c1ccc(Br)cc1,0,0.30254218,8658 -257588,NC(=O)CCS(=O)(=O)c1ccccc1,0,0.20775902,13382 -257590,COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.19020417,14645 -257592,CCOC(=O)Cn1c(=O)sc2ccccc21,0,0.20604986,13494 -257607,COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1Cl,0,0.22622259,12266 -257618,COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2,0,0.17692049,15535 -257629,CCCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.1268761,19310 -257634,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1F,0,0.09900695,21338 -257678,CCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1,0,0.31092376,8331 -257709,CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1,0,0.5211975,3122 -257710,Cn1c(O)c(C=NCCCCCC(=O)O)c(=O)n(C)c1=O,0,0.18329322,15102 -257717,COc1ccc(NC(=O)c2ccccc2C)c(OC)c1,0,0.32664716,7741 -257721,COc1ccc(N2CCN(C3CC(=O)N(C)C3=O)CC2)cc1,0,0.23348646,11835 -257766,O=C(Nc1ccncc1)c1cccc(F)c1,0,0.14339732,18088 -257770,CCN(CC)CCNC(=O)c1ccccc1C(=O)c1ncc[nH]1,0,0.1447288,17987 -257772,Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)o1,0,0.66136557,1436 -257776,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.25039303,10964 -257786,Fc1ccc(CN2CCCCCC2)c(F)c1,0,0.2032347,13696 -257792,Cc1ccccc1-n1nc(-c2ccc(N)cc2)cc1N,0,0.6295436,1798 -257811,FC(F)(F)c1cccc(N2CCN(Cc3cccnc3)CC2)c1,0,0.24451031,11253 -257824,Nc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3,0,0.43265334,4765 -257830,COc1ccccc1OCCCCNCCO,0,0.16794571,16184 -257848,CC1OC2C(OC1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.18485218,15021 -257850,CC(=O)Nc1ccc(OCC=C(Cl)Cl)cc1,0,0.4750441,3891 -257863,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCCO,0,0.25311574,10840 -257865,CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.32279578,7879 -257889,Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12,0,0.50840986,3310 -257890,O=C(O)CSCCc1ccccn1,0,0.11875655,19920 -257905,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1OC,0,0.592978,2208 -257910,CCCCCCOC(=O)Sc1nc2ccccc2o1,0,0.57709825,2393 -257917,CN1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.101406455,21179 -257919,CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C,0,0.39038095,5800 -257924,COc1cc(CN2CCSCC2)cc(OC)c1OC,0,0.2675445,10137 -257933,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.08418158,22242 -257957,Cc1c(Br)cc(C(=O)NCCCN2CCOCC2)c(C)c1C,0,0.304578,8577 -257974,O=C(O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1,0,0.12592946,19366 -257982,O=C(NCCCNC(=O)c1ccco1)c1ccco1,0,0.13527437,18709 -258003,COc1ccc(NC(=O)c2cc(C(C)(C)C)oc2C)cc1,0,0.5521587,2689 -258020,CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1,0,0.1930306,14450 -258030,Brc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.25010937,10980 -258042,Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.5125602,3247 -258078,CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.40469277,5435 -258081,COCC(C)N=Cc1c(O)[nH]c2ccccc12,0,0.45040017,4400 -258092,CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1,0,0.29574227,8911 -258100,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.4014049,5508 -258115,O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Br)o1,0,0.14868142,17703 -258121,COc1cccc(N2C(=O)N(c3ccccc3)C3CS(=O)(=O)CC32)c1,0,0.25424042,10784 -258154,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Cl)c1,0,0.11475342,20243 -258155,CCCCN(C)CCC(=O)Nc1ccc(OC)cc1OC,0,0.1707063,15975 -258165,COc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1,1,0.12954472,19130 -258194,O=C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)N1,0,0.10404642,20974 -258213,CCCSC1=N/C(=C\c2ccsc2)C(=O)S1,0,0.4177418,5132 -258227,Fc1cccc(Cl)c1CSc1ncn[nH]1,0,0.23735376,11620 -258240,Cc1cc(Cl)ccc1OCCCC(=O)NO,0,0.2653283,10248 -258241,OCCCc1nc2ccccc2n1CCOc1ccccc1,0,0.31054285,8347 -258246,Cc1cc(-c2cccs2)n[nH]1,0,0.23109521,11994 -258248,COc1ccc(N=CC2=C(O)CCCC2=O)cc1,0,0.44442025,4521 -258271,CCOC(=O)c1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1,0,0.22462568,12349 -258277,COc1ccc(-c2nnc(SC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1,0,0.6409337,1664 -258278,Cc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1,0,0.7885804,490 -258291,CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.712564,971 -258295,CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(=O)CC)c12,0,0.38499638,5936 -258312,CNC(=O)c1cc2cc(OC)ccc2n1CCN(C)C,0,0.23572823,11713 -258340,CC(=O)OCCN(CCOC(C)=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.095026515,21591 -258352,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,0,0.13533258,18703 -258368,CCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1,0,0.15916243,16861 -258376,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.49888504,3464 -258380,CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C,0,0.2155205,12912 -258403,COC(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.14490904,17976 -258410,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccncc2)C(C#N)=C(N)O1,0,0.2675728,10135 -258428,COc1ccccc1N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.47836605,3842 -258460,O=C(NCCO)c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.20880385,13309 -258466,Fc1ccccc1NC1CCN(Cc2ccccc2)CC1,0,0.34229255,7218 -258497,COC(=O)CN1C=Nc2cccc3cccc1c23,0,0.30163,8698 -258504,Cc1cccc(N2C(=O)CC(N3CCOCC3)C2=O)c1,0,0.23706576,11631 -258535,O=C(COC(=O)c1cnccn1)c1ccc(Br)cc1,0,0.17723958,15508 -258543,C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1,0,0.58956295,2245 -258549,O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.15545993,17153 -258596,Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1,0,0.55928874,2606 -258599,COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC,0,0.26376957,10325 -258613,CCCCNCCCOc1cccc(Cl)c1,0,0.29842964,8806 -258635,COc1nnc(-c2ccc(C)c(S(=O)(=O)NCCO)c2)c2ccccc12,0,0.25821808,10579 -258642,NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.16412577,16491 -258656,C=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O,0,0.19409874,14382 -258720,O=C(NCCc1cccc(Cl)c1)c1cccnc1,0,0.1570098,17025 -258779,O=C(Nc1ccc(O)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.24653254,11145 -258802,COc1cc(C)c(CN2CCCCC2CO)cc1C,0,0.24211101,11364 -258810,CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccc(C)cc1,0,0.21254839,13104 -258820,O=C(O)CP(=O)(O)c1ccc(Cl)cc1,0,0.18440308,15036 -258821,COc1ccc(Br)cc1S(=O)(=O)N1CCN=C1C,0,0.2661234,10204 -258832,CCOC(=O)C1CCCN(Cc2ccc(O)c(OC)c2)C1,0,0.12623154,19350 -258840,CC(=O)c1cc(Cl)ccc1OC(=O)c1ccco1,0,0.30768326,8452 -258856,Cc1cc(N=Cc2cc(Cl)ccc2O)no1,0,0.5632296,2563 -258878,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Br,0,0.20838071,13329 -258932,CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.29610598,8895 -258957,O=C(Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1)c1cccc(F)c1,0,0.24539542,11205 -258960,COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.2660705,10208 -258975,C(=N/n1cnnc1)\c1ccc(OCc2ccccc2)cc1,0,0.23539902,11731 -258976,CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C,0,0.22034727,12608 -258979,CC1CN(c2nnnn2-c2ccccc2)CC(C)O1,0,0.14869568,17700 -258982,CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1,0,0.5150354,3214 -258996,C=CCc1ccc(OCC(O)COCC)c(OC)c1,0,0.22973545,12057 -258998,CC(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.18842828,14772 -259007,Cc1nc2ccccc2n1-c1ccccc1,0,0.24026482,11468 -259038,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nccn2C)nc1C,0,0.15635242,17080 -259039,Cc1ccccc1OCCCN1CCCC1,0,0.20876834,13312 -259048,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccccc3)(C2)C1,0,0.10457074,20944 -259051,CCOC(=O)C(C(=O)OCC)=C1OC(=O)c2ccccc21,0,0.22894247,12098 -259065,CC(C)c1nccn1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.48757675,3686 -259072,CCOC(=O)c1cnc2ccc(Br)cc2c1NCCO,0,0.38161194,6033 -259080,CCOC(=O)C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1,0,0.20442897,13618 -259134,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(OC)c1,0,0.49798152,3477 -259136,O=C(OCCN1CCCCC1)c1ccc(O)cc1,0,0.2418961,11383 -259140,COc1c(Cl)ccc(Cl)c1C(=O)OCC(=O)O,0,0.1729726,15813 -259143,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1,0,0.16710477,16245 -259160,Cc1ccccc1-c1nc(Cc2ccccc2)no1,0,0.24188599,11386 -259174,Cc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.14338863,18089 -259205,CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1,0,0.8258067,285 -259232,COc1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.1580317,16947 -259239,CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.216898,12834 -259240,Cc1cc(OCC(=O)NCCO)cc(C)c1Cl,0,0.17198096,15886 -259257,C(=C/c1ccccc1)\C=N\n1cnnc1,0,0.24769455,11092 -259308,COc1ccccc1N1CCN(Cc2cccc(OC)c2OC)CC1,0,0.43811032,4649 -259332,CC(=O)Nc1nonc1-c1ccccc1,0,0.20534879,13554 -259336,CCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2C)c1,0,0.1664074,16300 -259363,Nn1c(Nc2ccccc2)nc2ccccc2c1=O,0,0.46222943,4128 -259420,Cc1ccc(C(=O)c2ccc(O)cc2)cc1C,0,0.46366927,4106 -259421,Cc1nonc1NC(=O)c1ccccc1Br,0,0.2651575,10256 -259437,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1,0,0.22374228,12403 -259446,COc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OC,0,0.1925867,14484 -259447,COc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1,0,0.20372482,13667 -259454,Cc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.5097045,3283 -259476,COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.1794346,15379 -259479,CCNC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O,0,0.11614378,20134 -259491,O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.36257753,6572 -259525,CCOC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,0,0.19899829,14010 -259526,COCc1cc(C)nc(Nc2cc(C)ccc2C)c1C#N,0,0.6435681,1634 -259555,COc1ccc(N=C(C)C2=C(O)COC2=O)cc1,0,0.29808682,8819 -259556,CCN(CC)c1ccc(C(NC(C)=O)NC(C)=O)cc1,0,0.20150845,13814 -259577,Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,0,0.31230438,8270 -259594,COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C,0,0.2239568,12387 -259605,CCc1ccccc1N1C(=O)C2CC=CCC2C1=O,0,0.2216187,12533 -259624,O/N=C/CCn1c(=S)sc2ccccc21,0,0.27730432,9701 -259639,COc1ccc(C(N)=O)cc1N,0,0.17702805,15527 -259661,O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.08499493,22195 -259684,COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC,0,0.42396718,4961 -259699,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1,0,0.2419446,11379 -259701,NC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.20063089,13888 -259713,C=CCOC(=O)CCC(=O)Nc1cccc2ccccc12,0,0.17131619,15929 -259763,CCCCOCCCNC(=O)c1ccc2c(c1)OCO2,0,0.116994284,20052 -259765,CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C,1,0.42516616,4938 -259779,COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10112726,21206 -259800,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Br,0,0.1502529,17559 -259805,CSc1cc(/C=N/O)c(SC)s1,0,0.38696375,5895 -259819,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1,0,0.19747928,14111 -259831,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1,0,0.37748617,6144 -259835,O=C(Nc1ccc(F)cc1F)N1CCCCC1c1cccnc1,0,0.20282598,13726 -259843,CCc1ccc(C(=O)NCC2COc3ccccc3O2)o1,0,0.24208412,11368 -259847,CCn1cc(CNC(=O)c2cc(Cl)ccc2OC)c(C)n1,0,0.17396541,15742 -259850,COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.12236299,19638 -259854,Fc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1,0,0.34066027,7258 -259859,C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1,0,0.33579347,7426 -259863,CCOC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1,0,0.15587303,17122 -259866,Cc1nccn1-c1ncnc2sc3c(c12)CCCC3,0,0.48272112,3760 -259872,CCCC(C)NC(=O)c1ccc(F)cc1,0,0.18004666,15325 -259876,N#CCCCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.42247394,5000 -259891,COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1,0,0.15443262,17234 -259902,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1,0,0.3136291,8216 -259919,c1ccc2cc(CC3=NCCN3)ccc2c1,0,0.36674362,6460 -259921,Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1,1,0.42487505,4949 -259932,O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1,0,0.27647254,9740 -259947,COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccsc1,0,0.40181485,5497 -259954,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OC,0,0.14673987,17856 -259971,Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C,0,0.23129268,11981 -259973,CCOC(=O)c1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.1426283,18142 -259987,CC1(C)CC(=O)C(C=NCC(N)=O)=C(O)C1,0,0.08484367,22204 -259990,CC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.06464115,23029 -260004,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12776071,19251 -260015,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.7830785,517 -260041,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.24803543,11081 -260052,Cn1cc(C(=O)C(=O)NC2CC2)c2ccccc21,0,0.13371426,18826 -260088,CCN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.12561025,19401 -260090,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccccc4Cl)c2C3=O)cc1OC,0,0.7477506,721 -260104,COc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.2391233,11530 -260117,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.18595664,14945 -260139,O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.32908177,7644 -260140,O=C(NCCNCc1cccc(Cl)c1)c1ccco1,0,0.20444514,13616 -260203,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc2c(c1)OCO2,0,0.5882923,2269 -260215,N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(F)cc4OCc4ccccc4)cc2S3(=O)=O)CC1,0,0.3892386,5838 -260235,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,1,0.11628928,20123 -260237,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.15536611,17156 -260252,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCCN1CCOCC1,0,0.11461501,20253 -260258,Cc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccc(F)cc3)n2C)o1,0,0.32840425,7679 -260261,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)cc1OC,0,0.49042204,3637 -260263,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.5033708,3377 -260265,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.5353211,2914 -260304,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1,0,0.13891377,18420 -260328,CCC(=O)C(C#N)(c1ccc(OC)c(OC)c1)C(C)C,0,0.37120807,6312 -260329,COc1ccc2cc(C(C)C(=O)OC(C)C)ccc2c1,0,0.38798815,5871 -260333,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.15013292,17569 -260345,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)C1N2C,0,0.19099121,14582 -260346,COc1ccc2c(c1)c1c(n2C)[C@@H]2CC=C(CO)[C@@H](C1)N2C,0,0.616828,1915 -260388,COc1ccc2cc(C=O)n(C)c2c1,0,0.46666688,4047 -260415,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.15780005,16963 -260417,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.31045735,8349 -260418,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.26478195,10273 -260425,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCNC(=O)OC(C)(C)C)c1,0,0.32651898,7745 -260430,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.39707452,5613 -260437,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.23822643,11565 -260438,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.2273953,12181 -260455,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccon1,0,0.21848893,12732 -260458,CCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.2046208,13601 -260523,C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C=C)Cc1ccccc1,0,0.7442771,747 -260524,COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)OC,0,0.22854874,12112 -260531,C=C[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C=C)CC(C)C,0,0.7090558,995 -260535,COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1,0,0.3418033,7227 -260563,C#CCN(Cc1ccccc1)S(=O)(=O)C=C,1,0.27590004,9763 -260569,O=S(=O)(NCc1ccc(F)cc1)c1ccc(Br)cc1Br,0,0.3746708,6220 -260577,C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1,1,0.7506378,704 -260606,O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@H]24)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1,0,0.31177,8294 -260607,O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@H]24)Nc1cc(Cl)ccc1NC3=NC1CCCCC1,0,0.36689115,6457 -260612,O=C1CC[C@@H]2CC3(C[C@@H]4CCN1[C@H]24)Nc1ccccc1NC3=NC1CCCCC1,0,0.24489042,11235 -260617,O=C1CCC[C@@H]2[C@H](Cc3ccccc3)[C@@H](O)C[C@@H]3CCN1[C@@H]32,0,0.25057244,10952 -260620,C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccc(Br)cc2)CC1,0,0.29083398,9089 -260621,C[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1,0,0.5146774,3218 -260623,C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.3416942,7231 -260626,O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccc(Br)cc1)c1ccccc1,0,0.33393192,7492 -260630,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1,0,0.22138377,12545 -260647,Cc1ccc2ncccc2c1,0,0.27059388,9996 -260657,C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O,0,0.5981734,2140 -260675,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.15451254,17225 -260678,NC(C(=O)O)C1CC(Cl)=NO1,0,0.19868946,14030 -260710,CC(C)CCn1nnnc1C(c1ccccc1)N1CCN(C)CC1,0,0.14404243,18041 -260728,CC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.36750916,6432 -260733,COCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1,0,0.12192904,19671 -260799,C=CCNc1nc(NCCN2CCOCC2)nc(OC)n1,0,0.16760617,16212 -260830,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1,0,0.21547362,12917 -260831,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl,0,0.45194903,4373 -260906,CCN1C(=O)N(CC)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.09510639,21586 -260908,O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1Cl,0,0.12210469,19658 -260953,O=C(C1CCC1)N1CCN(Cc2ccccc2)CC1,0,0.17094724,15952 -260961,Cn1cccc1C(=O)c1ccc(Cl)cc1Cl,0,0.36695284,6453 -260991,CCOC(=O)CNC(=O)C1CCCN(c2ncccn2)C1,0,0.13352808,18840 -261040,CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1,0,0.18386827,15066 -261062,CCCCCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1549292,17190 -261093,COc1ccc(N2CCN(C(=O)CSc3nnc4nc(C)cc(C)n34)CC2)cc1,0,0.1330041,18880 -261104,COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C,0,0.5378619,2876 -261120,CC(C)COc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.8664914,157 -261122,COCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1,0,0.08857185,22000 -261130,CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)c1,0,0.22819592,12136 -261139,COCCCNC(=O)c1c(-c2ccccc2)noc1C,0,0.17957824,15364 -261151,Cc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.21391958,13019 -261152,Cc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1,0,0.18221311,15178 -261160,COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3F)C(=O)C21,0,0.2781856,9654 -261174,CNC(=O)CSc1nnnn1CCCOC,0,0.120864116,19758 -261182,C=CCn1c(SCC(N)=O)nnc1-c1ccccc1O,0,0.13239835,18918 -261204,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.106073104,20838 -261205,COc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC,0,0.08068909,22389 -261247,C=CCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.067026295,22945 -261268,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1,0,0.28436866,9376 -261298,CCNC(=O)C1CC(=O)N(c2ccc(OCC)cc2)C1,0,0.12236684,19637 -261305,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1,0,0.5125889,3246 -261311,COC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.277495,9693 -261319,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)c2ccccc21,0,0.08745833,22065 -261344,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1OC,0,0.11122537,20481 -261348,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCCN1CCOCC1,0,0.22960003,12064 -261351,c1ccc(-c2nc3ccccc3c3nncn23)cc1,0,0.5288812,3013 -261355,N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCN(C(=O)OCc1ccccc1)CC2,0,0.15552023,17150 -261357,CSc1nc(C)c2cc(C)oc2n1,0,0.3782466,6123 -261384,CCOCC(=O)Nc1nnc(SCCOC)s1,0,0.103204906,21035 -261395,O=C(Cc1cccs1)NCc1ccncc1,0,0.15223521,17408 -261402,CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C,0,0.122242115,19649 -261424,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3Br)nc2n1,0,0.28239843,9465 -261426,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.09986091,21279 -261436,COc1cc(OC)cc(C(=O)NC2CCSC2=O)c1,0,0.20549203,13538 -261467,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(CO)nc2ccccc21,0,0.31460226,8173 -261503,O=C(c1cccnc1NCc1ccc(F)cc1)N1CCOCC1,0,0.12053616,19778 -261504,CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.15955175,16832 -261510,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.1537753,17288 -261515,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1,0,0.29613066,8891 -261524,O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.32973546,7624 -261529,CCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1CC,0,0.17915739,15393 -261535,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.13792583,18499 -261550,O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1,0,0.26439458,10298 -261559,COCCn1nnnc1C(c1ccccc1Cl)N1CCN(c2ccccc2OC)CC1,0,0.38214484,6013 -261562,Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.22446507,12356 -261568,COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2N)cc1,0,0.2785014,9642 -261613,O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,0,0.5126417,3245 -261615,COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1,0,0.10445797,20953 -261629,COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC,0,0.26143613,10425 -261682,COc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl,0,0.46651512,4050 -261729,CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1,0,0.11287598,20370 -261739,Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1,0,0.1253814,19423 -261746,CC(C)n1nnnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.11638155,20117 -261775,O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12,0,0.5500566,2713 -261793,CC(C)C(c1nnnn1CC1CCCO1)N1CCN(C2CCCC2)CC1,0,0.13767661,18521 -261804,COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1,0,0.608013,2010 -261808,O=C(NC1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.15170597,17451 -261837,CCNc1nc(NCC)nc(OCCOC(=O)c2ccccc2)n1,0,0.30342147,8631 -261858,Cc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1,0,0.29766852,8833 -261865,COc1ccc(NC(=O)c2c(C)oc3c2CCCC3)cc1,0,0.47498745,3893 -261873,CCN(CC)CCNC(=O)Cc1nn(CC)c(=O)c2ccccc12,0,0.082248546,22318 -261874,O=C(OCCN1CCOCC1)C(c1ccccc1)c1ccccc1,0,0.2911544,9074 -261876,Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)s1,0,0.09301773,21721 -261898,CCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1515355,17467 -261907,CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)cc1,1,0.28768584,9231 -261925,CC(=O)Nc1ccc(NC(=O)CSC2=NCCS2)cc1,0,0.17713775,15514 -261971,CCOCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19915098,13996 -261981,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCC1CCCO1,0,0.067358896,22936 -262027,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCO2,0,0.14075522,18282 -262031,COc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.32146508,7934 -262051,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1,0,0.28481522,9351 -262062,CCOC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.06807877,22905 -262066,O=C1CCCc2nc(N3CCCCC3)sc21,0,0.275227,9789 -262092,CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,0,0.35687324,6740 -262093,Cc1cnc(NC(=O)CSc2nnc(-c3cccs3)n2C)s1,0,0.11791132,19980 -262094,Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.2918107,9047 -262101,CC1CCN(c2ncccc2C(=O)O)CC1,0,0.13541023,18693 -262110,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCCC(C)C)c1,0,0.11247579,20398 -262116,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.10500211,20913 -262117,COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3)cc2c1,0,0.36472976,6515 -262122,CC(C)(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.39326838,5722 -262128,CCCn1ncc(C(=O)O)c1C,0,0.1414662,18230 -262136,Cc1ccnc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,0,0.15300569,17340 -262137,COCCn1nnnc1C(C(C)C)N1CCC(Cc2ccccc2)CC1,0,0.15348189,17308 -262145,CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1,0,0.32142764,7936 -262152,CCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1,0,0.37367237,6246 -262155,O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.31240588,8268 -262176,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1,0,0.33953938,7296 -262178,Cc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccn2)c1C,0,0.08025067,22408 -262187,Cc1c(Cl)cccc1NC(=O)CC(C(=O)O)C1CCCO1,0,0.09135168,21828 -262217,O=C(NCc1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.15098605,17514 -262240,N#CCSc1nc2c(cc1C#N)CCCC2,0,0.46802276,4014 -262243,CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.2060324,13497 -262252,CCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.27793813,9668 -262281,C#CCNc1nc(CC)nc2c1nnn2Cc1ccccc1F,0,0.39521047,5666 -262282,C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.28361413,9412 -262294,CCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.22337474,12425 -262327,O=C(c1cccs1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.2734496,9866 -262328,CC(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21,0,0.1399028,18349 -262336,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(F)cc3)cc2c1,0,0.49763396,3483 -262357,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C(C)=O)c1C,0,0.25312197,10839 -262389,O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2,0,0.2921645,9034 -262393,Cn1c(=O)c2c(nc(SCC(=O)NCC3CCCO3)n2C)n(C)c1=O,0,0.11309416,20346 -262403,Cc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.23744202,11611 -262425,Cc1noc(C)c1C(=O)OC(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.24612802,11171 -262429,CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1,0,0.15874508,16893 -262435,COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1,0,0.3106314,8342 -262449,CCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.3593624,6670 -262454,N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2,0,0.28794253,9218 -262522,Cc1ccccc1-c1nc(-c2cccnc2)no1,0,0.2099974,13246 -262523,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(OC)n1,0,0.18814927,14786 -262551,CCN1C(=O)CC(C(=O)NC)SC1=Nc1cc(Cl)c(O)c(Cl)c1,0,0.3596819,6661 -262579,Cc1ccc(C)c(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.3550067,6789 -262608,Cn1nnnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.11126322,20478 -262612,O=C1CCCc2c1cc(C(=O)Nc1ccc(Cl)cn1)c(=O)n2-c1ccccc1,0,0.43540993,4703 -262613,CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.5965312,2162 -262630,O=C(COc1ccccc1)N1CCN(C(=O)c2cccs2)CC1,0,0.100389175,21252 -262631,O=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1,0,0.092573635,21745 -262645,C=CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.3287571,7662 -262663,CCOC(=O)C(C(=O)OCC)c1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.39382094,5708 -262675,CCCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.255336,10729 -262715,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1,0,0.25375906,10804 -262719,Cc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1,0,0.3887557,5848 -262729,COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.12021947,19813 -262755,COc1ccc(CCNC2CCN(C)CC2)cc1OC,0,0.18648271,14915 -262773,COc1ccc(N2CCN(C(c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1,0,0.22584608,12283 -262805,Cc1cccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(=O)[nH]c12,0,0.14140476,18235 -262820,COc1cccc(NC(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)c1,0,0.18148239,15223 -262838,O=C1CC(C(=O)NCc2ccccc2)C2(CCCC2)O1,0,0.12609985,19359 -262845,CC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C,0,0.68298256,1220 -262848,COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1,0,0.19546,14280 -262858,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCOc1ccccc1,0,0.17601188,15590 -262866,COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.20314758,13703 -262867,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1,0,0.1593455,16846 -262873,CCCc1nc(SCC(N)=O)[nH]c(=O)c1CC,0,0.15353481,17306 -262889,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.19047943,14620 -262900,CN1C(=O)c2ccccc2N(C)C1c1cccs1,0,0.29489467,8937 -262903,O=C1NC(c2ccccc2)C(C(=O)c2cccs2)=C1O,0,0.35889885,6682 -262907,COCCn1nnnc1C(C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.079091206,22451 -262919,CCOC(=O)CC12CN3CN(C1)CC(CC(=O)OCC)(C3)C2=O,0,0.14371309,18063 -262923,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C,0,0.07278432,22753 -262925,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1C,0,0.07744232,22526 -262932,Cc1ccc2cccc(SCC(=O)NCc3ccco3)c2n1,0,0.4247522,4950 -262938,CC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.6869598,1182 -262981,Cc1cc(C)c2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.30068463,8731 -262999,COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC,0,0.4121305,5251 -263013,Cc1nn(C)cc1CNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F,0,0.18980993,14673 -263028,COc1cccc(-c2nnc(SCc3cccnc3)o2)c1,0,0.15461126,17215 -263037,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.25757837,10613 -263041,COc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC,0,0.26925746,10064 -263044,Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1,0,0.28959674,9139 -263049,CCCCSc1nsc(NC(C)=O)n1,0,0.20457935,13603 -263064,COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1,0,0.14694753,17838 -263086,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1,0,0.26899132,10077 -263111,COc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1OC,0,0.18364719,15083 -263125,O=C1C(=O)N(CCOCCO)C(c2ccccn2)/C1=C(\O)c1ccccc1,0,0.13389158,18816 -263140,CCOCCOCN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.38170636,6028 -263177,Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)NCc3ccco3)n12,0,0.20547512,13542 -263181,COC(=O)c1sc(NC(=O)COc2ccccc2)nc1C,0,0.23695658,11641 -263184,C/C(Cl)=C/Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.44424546,4523 -263190,c1ccc(CCn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1,0,0.27162397,9951 -263205,CCOC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.15501353,17184 -263222,CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.15380532,17285 -263228,CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,0,0.37655365,6164 -263232,Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1,0,0.16927947,16098 -263233,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2,0,0.5487905,2735 -263242,CCN(CC)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.17295344,15815 -263286,CC(C)(C)C(=O)NC1CCN(C(=O)N2CCCC2)CC1,0,0.099142045,21329 -263300,CCCCOC(=O)CCn1c(=S)oc2ccccc21,0,0.21644196,12862 -263303,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)CC1,0,0.08941942,21957 -263311,CCOC(=O)c1cnc(SCC(=O)Nc2nc(C)c(C)s2)nc1N,0,0.37556112,6192 -263333,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1,0,0.16545756,16378 -263342,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1,0,0.07523612,22638 -263367,COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1,0,0.28629425,9290 -263371,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.1302186,19087 -263376,Cc1ccc(C)c(NS(=O)(=O)c2c(C)ccc3nsnc23)c1,0,0.57870996,2378 -263386,COCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.06783905,22914 -263418,CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.14828186,17734 -263421,CCCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.14191572,18198 -263450,COC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.08777597,22046 -263452,CCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.12528944,19433 -263496,O=C(O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,0,0.23977207,11494 -263519,Cc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1,0,0.18170294,15210 -263532,CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.16918239,16106 -263541,COc1ccc2oc(C)c(NC(C)=O)c2c1,0,0.27826837,9650 -263564,COc1cc2cc(C(=O)O)n(C)c2c(OC)c1OC,0,0.21740778,12801 -263578,Cc1ccc(C(C)n2cc(C(=O)NCCN3CCN(C)CC3)nn2)cc1,0,0.101221055,21195 -263586,CCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C,0,0.14745364,17796 -263618,CCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,0,0.13800085,18491 -263619,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC,0,0.17213835,15874 -263623,Cc1ccc2nsnc2c1S(=O)(=O)N1CCCC1,0,0.3231146,7868 -263632,CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1,0,0.2941023,8965 -263651,COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1,1,0.78590995,510 -263669,CC(C)Cc1c(O)nc(SCCN2CCOCC2)[nH]c1=O,0,0.1610271,16717 -263706,CCOC(=O)c1cc2occc2n1CC(=O)NC1CCCCC1C,0,0.13284215,18889 -263784,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C#N)cc1,0,0.07881988,22466 -263789,Cc1ccc(O)c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c1,0,0.617519,1910 -263805,NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1,0,0.3690879,6383 -263813,CCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O,0,0.08978289,21934 -263817,Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1,0,0.40552533,5414 -263836,CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2,0,0.37263253,6277 -263843,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.33940277,7300 -263844,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.06774173,22919 -263887,CCOCCCNc1ccc(-c2ccccc2)nn1,0,0.24428153,11272 -263888,CCOC(=O)c1cnc(SCC(=O)Nc2nnc(CC)s2)nc1N,0,0.16115351,16706 -263893,C=CCc1cccc2cc(C(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc12,0,0.15505496,17182 -263896,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.05859513,23183 -263903,CCCCOc1ccc(C(O)(CCC)CCN2CCOCC2)cc1,0,0.252605,10857 -263916,CC(C)CCn1nnnc1C(c1ccccc1)N1CCC(C(N)=O)CC1,0,0.09467889,21617 -263918,COc1ccc(NC2=NCC(=O)N2c2ccccc2F)c(OC)c1,0,0.38953745,5827 -263947,COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1,0,0.27853426,9640 -263961,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1,0,0.13849792,18458 -263977,Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.16979277,16050 -263990,COC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.15604009,17101 -264016,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)n2)cc1OC,0,0.117336236,20022 -264022,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)C1,0,0.1543424,17238 -264026,CC(C)c1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)s1,0,0.15331404,17320 -264030,COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.15104954,17506 -264031,COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1,0,0.19532646,14289 -264064,CCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C,0,0.17472082,15682 -264079,O=C(NC1CCCCCC1)c1c(O)c2ccccc2[nH]c1=O,0,0.29253206,9019 -264109,C=CCSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.37614727,6172 -264111,Cc1cccc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.14661731,17867 -264145,CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.17414266,15729 -264147,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.12546852,19415 -264151,CCOc1ccc(NC(=O)CSC(N)=O)cc1,0,0.12953342,19131 -264165,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,0,0.098682,21364 -264170,COc1cc(NC(=O)c2cc3sccc3n2C)cc(OC)c1,0,0.51565903,3200 -264171,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCCC1,0,0.10189543,21141 -264179,c1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.32502452,7802 -264195,CCOc1ccc(NC(=O)COC(=O)c2cccnc2)cc1,0,0.10672148,20789 -264221,Cn1c(=O)n(C)c2cc(NC(=O)C(F)(F)F)ccc21,0,0.2837652,9404 -264235,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.101749696,21149 -264249,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.0990044,21342 -264254,Cc1c(C(=O)OCCN2CCCCC2)oc2ccccc12,0,0.30526254,8546 -264258,O=C(O)CNCC1COc2ccccc2O1,0,0.15997232,16793 -264262,COc1ccccc1NC(=O)CN1C(=O)C(C)Oc2ccccc21,0,0.23308884,11863 -264263,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.3603938,6638 -264267,CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.23423198,11796 -264270,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.051527258,23304 -264283,CC(C(=O)O)N1C(=O)CSC1=S,0,0.09361464,21682 -264301,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.23324524,11854 -264312,Cc1ccc2oc(=O)n(CCCOc3ccccc3)c2c1,0,0.43653116,4678 -264358,CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.07321012,22730 -264374,Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,0,0.15468943,17210 -264420,COC(=O)c1ccc2c(c1)nc(C)n2CCO,0,0.16924098,16101 -264424,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1,0,0.3756524,6190 -264433,CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16512057,16398 -264435,CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1,0,0.36732343,6439 -264443,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.11589613,20154 -264458,Cc1ccc2c(c1)CNc1ccccc1O2,0,0.295167,8927 -264474,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1,0,0.09303421,21718 -264495,CC(C)n1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.30309802,8641 -264508,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2)C1,0,0.17371526,15759 -264515,Cc1cccc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)n1,0,0.24495885,11230 -264521,CC(C)(C)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.29615998,8889 -264524,O=C(CSc1nc(O)cc(=O)[nH]1)N1CCCc2ccccc21,0,0.19922423,13990 -264555,Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1,0,0.41725853,5140 -264570,CC(C)(C)NC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.118723564,19922 -264579,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.41427353,5209 -264586,Cc1nc2cc(C(=O)O)ccc2s1,0,0.111424424,20467 -264594,O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1,0,0.13898432,18416 -264599,COc1cccc(Nc2ncccc2C(=O)O)c1,0,0.12117127,19734 -264609,CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.08506015,22192 -264628,CCCN1C(=O)C(O)(C/C(C)=N/O)c2ccccc21,0,0.16597188,16331 -264709,CCCCNC(=O)OCCNC(=O)NC,0,0.11046434,20532 -264753,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1C,0,0.40867013,5330 -264763,CCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O,0,0.10771844,20730 -264767,CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccccc3)C12,0,0.20145465,13818 -264804,O=c1[nH]c2cc(Cl)cc(Cl)c2[nH]c1=O,0,0.5385609,2862 -264810,c1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.16557296,16366 -264814,CCCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.1960493,14228 -264850,O=C(c1c(F)cccc1F)N1CCC(O)(c2cccnc2)CC1,0,0.12537032,19425 -264859,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C,0,0.6298552,1795 -264863,CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1C1CC1,0,0.10464834,20935 -264866,O=C(O)c1cc(O)ccc1-c1ccc(O)cc1,0,0.19694024,14160 -264887,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1,0,0.21225788,13124 -264890,COc1ccc(C2(O)CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1,0,0.51447934,3221 -264903,Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C,0,0.44482705,4511 -264907,CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21,0,0.26597744,10214 -264926,O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccccc1,0,0.27104542,9978 -264932,Cc1ccc2c(c1)nnn2C1CCN(S(C)(=O)=O)CC1,0,0.17792462,15473 -264934,CC1(C)Oc2ccc(NC(=O)C3COc4ccccc4O3)cc2O1,0,0.3652972,6500 -264946,O=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.28326207,9425 -264947,Cc1cccc(-c2cc3nc4c(c(N5CCCC(O)C5)n3n2)CCC4)c1,0,0.65285754,1530 -264964,Cn1c(C(=O)NC2CCCCC2)cc2sccc21,0,0.24924691,11023 -265010,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C)no1,0,0.08729074,22077 -265017,CN1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2C1=O,0,0.15177616,17442 -265042,COCCNC(=O)c1c[nH]c2ccc(OC)cc2c1=O,0,0.16142187,16687 -265052,COCCn1nnnc1SCC(=O)N1CCCCC1,0,0.09918108,21326 -265053,Cc1nc2nc[nH]n2c(=O)c1NS(C)(=O)=O,0,0.14692852,17840 -265055,COC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1,0,0.19586994,14241 -265059,CCn1c(SCC(=O)O)nnc1C1CCCCC1,0,0.09811385,21404 -265079,CCN(CC)CCSc1nc(O)c(C(C)C)c(=O)[nH]1,0,0.22720058,12192 -265090,CCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C,0,0.34149125,7236 -265096,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,0,0.09399217,21662 -265097,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.27982688,9576 -265122,Cc1c(C(=O)O)nnn1-c1ccccc1,0,0.07581384,22612 -265132,NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1,0,0.07638712,22584 -265146,COc1ccccc1-c1nnc(N(C)C(=O)C2CCCO2)s1,0,0.33482307,7456 -265167,Cc1n[nH]c(C)c1CCN,0,0.16750872,16223 -265213,COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.19396971,14393 -265217,COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1OC,0,0.112217836,20416 -265228,COC(=O)c1ccccc1NC(=O)CN1C(=O)CSC1=O,0,0.10717595,20761 -265233,CC(OC(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.1709606,15951 -265244,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,0,0.0792687,22444 -265260,Cc1ccc2c(c1)N(CC(=O)Nc1ccc3c(c1)OCCO3)C(=O)CO2,0,0.26175147,10412 -265266,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.10728565,20753 -265268,CN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.20019944,13926 -265274,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1,0,0.3443357,7143 -265317,C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.36309445,6558 -265322,CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC,0,0.16000234,16789 -265371,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1,0,0.08591375,22145 -265403,CCC1(CC)C(=O)N(C)C(=O)NC1=Nc1ccccc1,0,0.20671298,13446 -265425,O=C(Cc1ccccn1)Nc1ccccc1,0,0.15985304,16809 -265469,CN(C(=O)c1cccnc1)c1nnc(-c2cccnc2)s1,0,0.34681502,7071 -265480,CCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.21764241,12783 -265483,CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O,0,0.1856249,14971 -265485,CCOc1ccccc1NC(=O)N1CCC(NC(=O)c2cccc(C)c2)CC1,0,0.16081513,16730 -265529,C=CCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13132313,19009 -265535,COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1,0,0.35383946,6846 -265537,O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.122497395,19628 -265555,NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1,0,0.218458,12734 -265560,C=CCN(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1,0,0.121951565,19668 -265587,O=C(NCc1ccccc1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.16612443,16320 -265589,CC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O,0,0.09108198,21842 -265622,Cc1cccc(NC2=NCC(=O)N2Cc2ccccc2)c1,0,0.3194665,8000 -265638,N#Cc1nc(COc2ccc(F)cc2)oc1NCCCn1ccnc1,0,0.36989018,6360 -265641,CCc1ccc(C2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1,0,0.26184556,10406 -265644,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccccn1,0,0.15195566,17431 -265656,CC1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1,0,0.10292299,21063 -265679,COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.26457402,10288 -265711,Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12,0,0.77925557,536 -265727,O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1,0,0.8004605,424 -265734,Cc1ccc(C(=O)NC=C(Cl)Cl)cc1,0,0.52937037,3004 -265737,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1,0,0.2664,10188 -265767,CCN(CC)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.06715157,22939 -265776,CCC(=O)OC1(c2cccc(C)c2)CC(C)N(C)CC1C,0,0.21430819,12995 -265785,O=C(NCc1cccnc1)c1cccc(Cl)c1,0,0.11590514,20153 -265799,CCCCC(=O)Nc1ccc(NC(=O)c2cccnc2)cn1,0,0.1034934,21013 -265806,COc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)c(OC)c1,0,0.050804242,23317 -265813,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.14331943,18096 -265823,CSCCC(Nc1nc2ccccc2s1)C(=O)O,0,0.20550454,13535 -265833,O=C(NC1=NCCS1)c1cccs1,0,0.22086321,12577 -265836,COc1ccc2[nH]c(=O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1,0,0.6719813,1330 -265839,COc1ccc(CCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1OC,0,0.123212576,19585 -265841,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCOCC2)cc1,0,0.10493948,20916 -265843,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,0,0.42035073,5060 -265871,CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.28163597,9487 -265874,Cc1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1,0,0.3397207,7287 -265894,O=C(Nc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.37955517,6082 -265900,COc1cccc2cc(C(=O)Nc3cccc(C)n3)c(=O)oc12,0,0.38252115,6003 -265912,CC1CC2(O)c3nonc3CCC2N1O,0,0.1265801,19327 -265923,CC(O)c1ccc2c(c1)OCCOCCN(C)CCOCCO2,0,0.17775315,15483 -265948,O=P(OCC(F)(F)C(F)F)(N1CCOCC1)N1CCOCC1,0,0.19219464,14507 -265960,CC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.16863652,16142 -265973,Cc1ccc(-c2ccc(SCC(=O)Nc3nonc3C)nn2)cc1,0,0.23529987,11739 -265990,COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.38447276,5952 -266012,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.20821102,13345 -266033,COc1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.17055927,15981 -266047,COCCNC(=O)C(C)OC(=O)c1cc2occc2n1C,0,0.120322786,19799 -266058,CCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O,0,0.23211823,11931 -266073,CCOc1ccc(NC(=O)C2CC(=O)N(CC)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.18273568,15143 -266077,Cc1cc(NC(=O)c2ccc(Cl)cc2)no1,0,0.24384102,11292 -266080,CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.33668208,7390 -266107,COc1ccc(CNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.10330186,21027 -266141,CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11349898,20323 -266147,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O,0,0.1965064,14194 -266149,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.30248648,8661 -266190,COCc1[nH]nc2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2,0,0.20031224,13913 -266195,CC(=O)Nc1c(C(=O)O)oc2ccccc12,0,0.14018646,18324 -266221,Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)cc1C,0,0.5116599,3259 -266250,O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1F,0,0.784048,515 -266255,COc1cccc(NC(=O)N2CCCC2C(=O)NC(C)C)c1,0,0.13550666,18686 -266263,COc1ccc(-c2cc3nc(C)cc(NCCO)n3n2)cc1,0,0.5120926,3250 -266266,Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,0,0.15789752,16955 -266288,CCCCCCOc1cccc(N)c1,0,0.559118,2609 -266294,COc1ccccc1N=c1oc2cc(O)ccc2cc1C(=O)NCC1CCCO1,0,0.69274336,1126 -266308,COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1OC,0,0.23492236,11765 -266309,CCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.14125583,18253 -266349,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl,0,0.08970263,21942 -266352,CCOc1ccccc1NC1=NCC(=O)N1Cc1ccc(F)cc1,0,0.43655205,4677 -266367,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1,0,0.22183228,12515 -266370,COc1cc(-c2nnc(-c3cccs3)o2)cc(OC)c1OC,0,0.431476,4799 -266376,COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)c1,0,0.1903068,14638 -266382,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1,0,0.23288678,11882 -266395,Cc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1,0,0.1854591,14984 -266426,COc1cccc(C(=O)Nc2cnc(NC(=O)c3ccco3)cc2C)c1,0,0.38182735,6020 -266452,CCC(C)(C)n1nnnc1C(C(C)C)N1CCN(C)CC1,0,0.15034916,17552 -266472,COc1ccc(C2(O)CCN(CC(=O)Nc3nccs3)CC2)c(OC)c1,0,0.25653368,10676 -266549,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.2233725,12426 -266553,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.18376826,15071 -266568,Cc1ccc(S(=O)(=O)N(CCO)c2cc3c(s2)CCCC3)cc1,0,0.4324138,4769 -266588,CCOC(=O)C(CC)Sc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.13674948,18592 -266612,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccccc1,0,0.14426355,18021 -266622,COc1ccc(OC)c(C(=O)CSc2nc3cccnc3n2C)c1,0,0.35768503,6713 -266633,O=C(OCCN1CCCCC1)c1ccccc1Cl,0,0.22459185,12352 -266640,Cc1occc1-c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1CC(C)C,0,0.16242512,16615 -266641,CCOCc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.15654716,17064 -266642,COc1cccc2c1NC(C(=O)O)C1CC=CC21,0,0.27339447,9871 -266669,CCCc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.4318088,4789 -266678,Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1,0,0.57490027,2427 -266696,Cc1cccc(OCCCC(=O)Nc2nccs2)c1,0,0.2128886,13082 -266697,O=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.09753935,21425 -266699,CS(=O)(=O)Cc1nc2ccccc2oc1=O,0,0.29575965,8910 -266713,COc1cccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1,0,0.23583676,11706 -266725,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1,0,0.54698443,2760 -266729,COc1ccc(S(=O)(=O)N2CCSC2c2ccc(N)cc2)cc1,0,0.37630874,6168 -266773,CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.15572903,17139 -266778,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccn1,0,0.116708875,20089 -266783,CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(=O)[nH]2)n1,0,0.10962388,20596 -266792,Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1,0,0.15411027,17260 -266804,O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.24353376,11304 -266821,CC(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,0,0.52584267,3048 -266861,c1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.1842503,15048 -266884,O=C(NCc1cccs1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.1321301,18944 -266885,COc1cc(OC)c2c(C)cc(=O)oc2c1,0,0.3901132,5809 -266910,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1,1,0.70825654,1000 -266926,CC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.27429095,9832 -266938,O=C(CN1CCOCC1)Nc1ccccc1-c1ccccc1,0,0.2822364,9469 -266953,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14991623,17588 -266978,Cc1ccc(NC(=O)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1,0,0.16922738,16102 -266982,Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)cc1,0,0.09546554,21560 -267011,CCc1cccc2c(C#N)cn(CCOc3ccccc3OC)c12,0,0.5860431,2304 -267030,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.110109515,20555 -267040,CN1CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.31718078,8069 -267044,CCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.05229011,23289 -267046,C=CCN1C(=O)CN=C1Nc1cccc(C)c1,0,0.17876929,15415 -267049,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1,1,0.7335215,812 -267065,COc1ccc(CCn2nnnc2C(C(C)C)N2CCN(c3ncccn3)CC2)cc1OC,0,0.1484527,17718 -267066,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.25338066,10828 -267109,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1,0,0.0973979,21435 -267117,CC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1,0,0.09626517,21511 -267121,CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1,0,0.076149076,22599 -267135,Cc1ccc(C(=O)Nc2nnn(C)n2)cc1,0,0.11998674,19829 -267147,CCn1c(COc2ccccc2C)nnc1SCC(=O)O,0,0.13738136,18548 -267155,O=S1(=O)CC(O)C(NCCCO)C1,0,0.16408932,16494 -267165,CCCc1cc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1,0,0.1902708,14640 -267171,CSCCC(NC(=O)c1ccc(C)o1)C(=O)O,0,0.11410528,20286 -267186,COc1ncccc1C(=O)NCC(CC(=O)O)c1ccccc1,0,0.101583004,21170 -267192,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.075587206,22622 -267203,CCOCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.13226081,18927 -267218,COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1,0,0.107948944,20716 -267236,C=CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14543296,17945 -267253,Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.20422147,13636 -267261,CCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(C)C(=O)C21,0,0.11385128,20300 -267274,COCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18361267,15085 -267275,Cc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)cc1C,0,0.3311624,7581 -267283,CCC(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1C,0,0.1429312,18123 -267287,COc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC,0,0.17559664,15623 -267324,Cc1cc(C)nc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1,0,0.14294997,18119 -267325,CCOc1cc(S(=O)(=O)NCCc2cccc(C)c2)c(OCC)cc1-n1cnnn1,0,0.21126983,13171 -267348,CCOc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C,1,0.4226201,4997 -267355,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1sccc1C,0,0.09239651,21762 -267383,COc1ccc(C(OC(=O)c2c(C)noc2C)C(=O)NC2CCCC2)cc1,0,0.24744464,11107 -267398,CCN1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2nnnn2C(C)C)CC1,0,0.2242307,12369 -267414,CC(=O)Nc1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.12553763,19407 -267423,N#CCN=C(c1ccccc1)c1ccccc1,0,0.30701542,8483 -267433,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)c1ccccc1,0,0.25138617,10913 -267443,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.1708439,15962 -267456,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)c2ccccc2)CC1,0,0.1104363,20534 -267467,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)c1ccccc1,0,0.26903918,10075 -267520,Clc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.7567172,672 -267538,Fc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2,0,0.7357838,797 -267543,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.24066529,11453 -267552,CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1CC2,0,0.4205762,5049 -267575,CCOC(=O)c1ccc(-n2cccc2/C=C2\NC(=O)NC2=O)cc1,1,0.47061753,3971 -267595,CC(=O)N1CCN(c2ccc(NCc3cccc(C)c3)cc2)CC1,0,0.31685418,8079 -267597,CC(=O)N1CCN(c2ccc(NCc3ccc(-c4cccc(Cl)c4)o3)cc2)CC1,1,0.81597215,336 -267633,CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1,0,0.12197863,19667 -267639,COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1,0,0.3029907,8645 -267645,C=CCN(C(C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1,0,0.2227005,12466 -267662,CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.59621763,2167 -267671,Cc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3,0,0.457139,4247 -267674,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(Cl)cc1)C[C@@H](O)[C@H]2O,0,0.42094475,5041 -267681,Brc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.7264343,865 -267682,Fc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.6630061,1418 -267697,C=CCNS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.111714005,20447 -267698,CON(C)S(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.08829796,22018 -267701,O=C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C1=C(N2CCCC2)COC1=O,0,0.2694908,10052 -267716,COc1ccc(-c2cc3ccc(OC)cc3cn2)cc1,0,0.7030872,1048 -267717,COc1cc(OC)cc(-c2cc3ccc(OC)cc3cn2)c1,0,0.7585734,661 -267792,Cc1c(C2(O)CCCCC2)[nH]c2ncccc12,0,0.282708,9449 -267796,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5cc[nH]c5c4)ccc3n2C)cc1,1,0.65919393,1459 -267798,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)c1,0,0.6572583,1482 -267803,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)cc1,0,0.7096483,991 -267814,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCCO)cc1,0,0.83409274,256 -267832,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)cc1,0,0.66818434,1373 -267847,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cnc(OC)nc4)cc23)cc1,0,0.80325824,406 -267852,Cc1n[nH]c(=O)nc1NCc1ccccc1Cl,0,0.18745118,14842 -267869,COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CC(C)(C)O)c2c1,0,0.856585,189 -267880,COc1cc2cc(CCCOC(=O)c3ccco3)oc(=O)c2cc1OC,0,0.39001095,5813 -267886,COc1cc2cc(CCCOC(=O)CCC(=O)O)oc(=O)c2cc1OC,0,0.17306118,15804 -267897,O=C(O)CCCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.44904098,4427 -267913,COc1cccc(-c2ncc3ccccc3c2CO)c1,0,0.70305735,1049 -267922,O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1,0,0.8482604,215 -267932,CC(C)(OC(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2c(=O)o1,0,0.5470912,2758 -267944,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)cc1,0,0.6088156,2005 -267950,Nc1ccc(-c2cc3ccccc3c(=O)n2CCCCCO)cc1,0,0.5530771,2678 -267954,NC1(C#Cc2ccc3oc(=O)c(-n4cc(-c5ccsc5)nn4)cc3c2)CCCCC1,0,0.51514983,3212 -267968,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccccc1C(F)(F)F,0,0.5456052,2776 -267986,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3n2C)c1,0,0.8569657,188 -267999,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)c1,1,0.7229627,901 -268004,CN(Cc1ccccc1)C(=O)c1ncn(Cc2ccccc2)c1C(=O)N(C)Cc1ccccc1,0,0.43000448,4832 -268012,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.6728622,1320 -268013,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.6728622,1321 -268024,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.7921352,467 -268090,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.10069127,21236 -268098,Cc1nc2ccc(Cl)cc2[nH]1,0,0.33270654,7532 -268101,NC(=O)c1cccc([N+](=O)[O-])c1,0,0.14145152,18232 -268116,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.08915422,21968 -268168,CCCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1ccc(Cl)cc1,0,0.1492221,17651 -268172,CCCNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1ccc(C#N)cc1,0,0.12037714,19795 -268187,CCCNC(=O)C(Cc1ccc(C(F)(F)P(=O)(OCC)OCC)cc1)NC(=O)c1ccc(C#N)cc1,0,0.09495863,21594 -268237,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0,0.21368286,13031 -268243,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.22440243,12362 -268248,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.22146839,12540 -268290,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.19908051,14006 -268292,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.14360811,18071 -268299,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.30455205,8581 -268300,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.25219715,10873 -268302,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.25527322,10733 -268319,CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.66280216,1425 -268323,CCC(CO)Oc1cc(NC(=O)c2ccccc2F)c2ncn(C(C)C)c2c1,0,0.4486686,4435 -268325,CCC(CO)Oc1cc(NC(=O)c2ccc(F)cc2)c2ncn(C(C)C)c2c1,0,0.4952031,3540 -268341,CCC(CO)Oc1cc(NCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2c1,1,0.68593705,1196 -268367,COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.59322625,2206 -268372,FC(F)(F)c1cc(CCN2CCNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1,0,0.34420678,7152 -268395,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.27595028,9756 -268396,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.2525924,10860 -268417,CS(=O)(=O)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1,0,0.21863186,12723 -268434,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,0,0.61999637,1887 -268456,COc1ccc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C2O)cc1O,0,0.6937522,1117 -268464,COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC,1,0.72898763,848 -268477,CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)[O-])O[C@H]2n1ccc(=O)[nH]c1=O,0,0.18001911,15328 -268501,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)cc1OC,0,0.66038156,1445 -268508,COc1ccc([C@H]2CC(=O)C=C(c3ccc4[nH]ccc4c3)C2)cc1OC,0,0.6784048,1258 -268509,COc1ccc([C@H]2CC(=O)C=C(c3ccc(NC(C)=O)cc3)C2)cc1OC,0,0.43017215,4829 -268516,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1OC,0,0.7136027,965 -268527,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.74787974,720 -268538,O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.50054055,3418 -268547,O=C1C=C(c2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.7818707,522 -268556,COCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.28358772,9414 -268563,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccco2)c1,0,0.1959467,14238 -268577,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.5351091,2920 -268584,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.6313623,1780 -268596,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC(F)(F)F)cc1)C2,0,0.18486461,15020 -268605,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.18279718,15139 -268625,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.36315948,6557 -268634,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.14868657,17702 -268637,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.16355525,16534 -268647,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.101700395,21156 -268670,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C,0,0.13878788,18434 -268674,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.13021642,19088 -268686,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,0,0.5096766,3285 -268703,CC(C)Nc1ccccc1,0,0.23705274,11632 -268705,CNc1ccc([N+](=O)[O-])cc1,0,0.2596403,10514 -268715,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,0,0.28447235,9371 -268721,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1,0,0.4562146,4276 -268726,CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.48871988,3667 -268730,COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1O,0,0.3849213,5941 -268735,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1ccccc1,0,0.67826074,1262 -268743,COc1c2ccoc2cc2oc(=O)ccc12,0,0.47913346,3830 -268747,N#Cc1ccccc1,0,0.14509736,17965 -268756,CC(=O)/C=C/c1ccccc1,0,0.55309284,2676 -268760,COc1ccccc1[N+](=O)[O-],0,0.24570073,11194 -268767,NC(N)=S,0,0.20664783,13451 -268777,CC(=O)Nc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.11609829,20138 -268802,O=C1C=C(c2cccc(O)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.72641796,866 -268803,Cc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.81243396,354 -268808,O=C1C=C(c2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.7356374,798 -268819,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(F)c3)C2)cc1,0,0.67615783,1280 -268834,CCCOc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.7139831,963 -268853,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.6378019,1702 -268862,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.49711508,3497 -268864,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.49480388,3556 -268869,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,1,0.48380187,3740 -268870,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,1,0.5753753,2420 -268925,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.37552938,6194 -268933,COc1ccc(CNC(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1,0,0.20434685,13623 -268995,O=C(NCCO)c1nc(C(=O)c2ccc(Cl)cc2)c2ccccc2n1,0,0.50889385,3296 -269039,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3,0,0.8355075,255 -269040,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,0,0.3370325,7375 -269058,NC(=O)C1CCN(c2nc(-c3ccccc3Br)cs2)CC1,0,0.28092322,9522 -269101,O=C(c1cccc2ccccc12)N1CCN(c2ccccc2F)CC1,0,0.5256365,3055 -269106,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.15371305,17291 -269107,CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1,0,0.2497993,10993 -269149,CCOC(=O)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.12105527,19743 -269172,CCc1ccc2[nH]cc(C(=O)OCCOC)c(=O)c2c1,0,0.21350609,13040 -269190,COC(=O)c1ccc(OC(=O)c2ccco2)cc1,0,0.18632084,14923 -269197,NC(=O)C1CCN(C(=O)CSCc2ccccc2Cl)CC1,0,0.08869555,21992 -269242,Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O,0,0.24612433,11172 -269265,CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.1161473,20133 -269295,S=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1,0,0.33934146,7301 -269318,Cc1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1,0,0.26342767,10341 -269327,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.055846732,23239 -269332,CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.30723697,8472 -269360,COCc1[nH]nc2c1C(c1c(F)cccc1Cl)C(C#N)=C(N)O2,0,0.3547678,6800 -269387,COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCC(C(N)=O)CC2)c1,0,0.19765805,14101 -269399,Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C,0,0.6523499,1536 -269423,CC1CCN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)CC1,0,0.07088053,22828 -269429,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC,0,0.2781875,9653 -269439,COc1c(Br)cc(Br)cc1C(=O)O,0,0.18570562,14963 -269442,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(O)cc2)c1,0,0.9058343,64 -269451,COc1cc2c(C(F)(F)F)c(-c3ccsc3)oc(=O)c2cc1OC,0,0.5615592,2581 -269455,COc1cccc2sc3cc(NCCCN4CCOCC4)ccc3c(=O)c12,1,0.521225,3120 -269488,Fc1ccc2cnc(CCO[C@H]3CCCCO3)cc2c1,0,0.33602077,7419 -269500,O=c1oc(C2(O)CCCCC2)cc2ccccc12,0,0.37601697,6176 -269523,COC(=O)c1cc(Cl)cc2c(CCO)c[nH]c12,0,0.38133982,6042 -269528,N#CCCCc1cc2cc(F)ccc2cn1,0,0.34184527,7226 -269543,COC(=O)c1ccc2c(C)c(C3(O)CCCCC3)[nH]c2c1,0,0.3909035,5783 -269553,O=C(COC(=O)C1CCC(=O)N1)Nc1cccc([N+](=O)[O-])c1,0,0.06415229,23052 -269563,COc1cc(/C=C/C(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.22127979,12555 -269580,CN1CCCN(C(=O)CNC(=O)c2ccccc2Br)CC1,0,0.11660077,20102 -269590,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23551118,11721 -269591,CC(C)CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.088748544,21990 -269606,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13786708,18503 -269611,COc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,0,0.47214332,3943 -269652,COc1ccc(Cl)cc1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.26579157,10223 -269653,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccc(Cl)cc1Cl,0,0.30721307,8473 -269662,CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.11125959,20479 -269676,CCN(C(=O)CSc1nccc(=O)[nH]1)c1cccc2ccccc12,0,0.1497705,17601 -269691,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.061085567,23134 -269700,CCC(C(=O)OCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.12728357,19276 -269716,O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1F,0,0.1898635,14669 -269723,O=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.14964499,17617 -269727,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.08431392,22236 -269735,O=S(=O)(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20264854,13743 -269740,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.090026036,21922 -269742,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CC1CCCC1,0,0.10742291,20745 -269766,Cc1cccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)c1C,0,0.13856493,18451 -269772,COc1cc(OC)cc(C(=O)NC(C(=O)N2CCC2)C(C)C)c1,0,0.10617158,20832 -269781,Cc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.054496683,23259 -269787,C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)C2CCCCC2C1=O,0,0.09362239,21681 -269806,CN(C(=O)CSc1nnc(Nc2ccccc2F)s1)C1CCS(=O)(=O)C1,0,0.07495548,22653 -269814,Cc1cc(SCC(=O)NC2CC2)nc2ccccc12,0,0.17888601,15407 -269821,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.07887403,22464 -269836,O=C(CNC(=O)c1ccc2ccccc2c1)NC1CCCCC1,0,0.11747803,20016 -269851,Cn1cccc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16462915,16444 -269859,CC(=O)c1cc(F)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.20971486,13260 -269866,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccccc1,0,0.6255467,1836 -269868,CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccco1,0,0.3614374,6601 -269901,Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC2CCC(C)CC2)C(C)C)cc1,0,0.106026545,20843 -269904,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C)c1,0,0.06782408,22916 -269909,CCOc1ccc(C(=O)NNC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.07990836,22421 -269918,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccc(F)cc1,0,0.13760377,18530 -269932,CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.10181578,21147 -269935,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1C,0,0.1985163,14043 -269940,Cc1cc(C(=O)NC2CCC(O)CC2)c(C)o1,0,0.18173972,15206 -269941,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1C,0,0.24137373,11417 -269944,O=C(COC(=O)c1cccc(Cl)c1)NC(=O)NCc1ccccc1,0,0.19442159,14356 -269952,COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)cc1,0,0.40857992,5333 -269953,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCC1,0,0.03953084,23420 -269960,COc1ccc(Br)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.17008768,16022 -269971,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.10648898,20807 -269974,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3ccccc3F)cc2)cc1,0,0.36859348,6402 -270020,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2nc(C)cc2C)cc1,0,0.057036214,23220 -270026,Cc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1,0,0.16791074,16190 -270032,Cc1cccc(NC(=O)NNC(=O)c2ccccn2)c1,0,0.17253298,15845 -270058,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.24090742,11442 -270061,Cc1c(Cl)cnc(NC(=O)CSc2nnnn2C)c1Cl,0,0.35393047,6841 -270110,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.09309283,21713 -270116,O=C(Cc1ccccc1)NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.23027179,12034 -270117,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nncs2)cc1,0,0.08516872,22186 -270122,CC1CCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c2ccccc2S1,0,0.1457841,17919 -270136,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccccn1,0,0.08266812,22298 -270140,CSc1ccccc1NC(=O)CN(C)C(=O)COc1ncnc2ccccc12,0,0.16269314,16602 -270141,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)c1,0,0.10465763,20934 -270160,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.15731464,17010 -270170,CC(NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.05218644,23293 -270175,CC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.09888371,21350 -270197,Cn1cccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.21528095,12929 -270200,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1,0,0.071952775,22791 -270215,COc1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OC(F)F,0,0.06252084,23094 -270217,CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.26513943,10259 -270222,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nccs2)c1,0,0.19127646,14561 -270229,COc1cccc(CNC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1,0,0.08128831,22363 -270242,COc1ccccc1C(=O)COC(=O)C(NC(=O)Cc1ccccc1)C(C)C,0,0.09550944,21555 -270249,O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)N1CCOCC1,0,0.27042818,10006 -270266,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.14746717,17794 -270271,COc1ccc(CCNC(=O)COC(=O)c2cncc(Br)c2)cc1OC,0,0.0691092,22879 -270287,Cc1noc(C)c1C(=O)NCC(=O)Nc1ccccc1Br,0,0.14878502,17688 -270293,Cc1ccc(OC(C)C(=O)Nc2ccc(Cl)cn2)c([N+](=O)[O-])n1,0,0.43462336,4715 -270312,Cc1c(NC(=O)C(C)OC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.123579554,19559 -270322,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccs1,0,0.1762715,15575 -270324,O=S(=O)(c1ccc(Cl)nc1)N1CCOCC1,0,0.19191186,14530 -270341,O=S(=O)(c1ccc(Cl)nc1)N1CCC(Cc2ccccc2)CC1,0,0.31150258,8302 -270342,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.16564913,16361 -270343,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1,0,0.2607963,10456 -270350,Nc1c(N(CCCO)C(=O)C2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.19842346,14047 -270391,O=C(CSc1ccccc1F)NCCN1C(=O)CSC1=O,0,0.08966689,21945 -270398,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2C)c1,0,0.14635202,17886 -270438,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccccc1,0,0.101925805,21135 -270470,C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.073345974,22723 -270475,CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccccn1,0,0.18144228,15226 -270479,CCN(C(=O)CN1CCCC(C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.095841415,21537 -270480,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cccs1,0,0.072346024,22776 -270482,COc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(OC)c1,0,0.115394756,20192 -270483,CC(Sc1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14052631,18305 -270484,Cn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(=O)n(C)c1=O,0,0.34324914,7183 -270485,N#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccccc1,0,0.1921649,14511 -270507,Cc1ccc(NC(=O)C(C)Sc2nnc3ccccn23)cc1,0,0.08983251,21932 -270510,N#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,0,0.30582348,8527 -270523,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.1506685,17530 -270528,C=CCNc1nc(C(=O)OC(C)C(=O)c2ccc(C)cc2)cs1,0,0.28740627,9242 -270536,CCOc1ccc(S(=O)(=O)NN=C(C)c2cccnc2)cc1,0,0.18138298,15230 -270561,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CCCC1,0,0.15429746,17244 -270562,COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1,0,0.62788975,1810 -270571,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19548112,14277 -270576,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1,0,0.098392196,21382 -270585,CN(Cc1ccc(OC(F)F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17645204,15562 -270593,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.062189262,23100 -270631,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1C,0,0.13164169,18976 -270661,CCOC(=O)C1CCCN(C(=O)CSc2nnnn2C)C1,0,0.057898212,23201 -270680,O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.35074887,6940 -270693,O=C(CCCn1c(=O)oc2ccccc21)NNC(=O)COc1ccc(F)cc1,0,0.14259437,18144 -270710,CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.06129537,23129 -270718,O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncnc3ccccc23)CC1,1,0.2739713,9848 -270721,Cc1cc(C(=O)CN2C(=O)NC(CCS(C)(=O)=O)C2=O)c(C)n1C1CC1,0,0.14234501,18161 -270722,O=C(COc1ccccc1[N+](=O)[O-])NCC1(N2CCOCC2)CCCCC1,0,0.0936575,21677 -270724,Cc1cc(C)c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)c(C)c1,0,0.078000136,22505 -270733,COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.18158607,15214 -270735,Cn1c(SCC(=O)Nc2sccc2C#N)nnc1C1CC1,0,0.18327445,15104 -270778,CC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)cc1,0,0.15424748,17247 -270784,CC(OC(=O)Cn1ccccc1=O)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.19266914,14475 -270796,COc1ccccc1CNC(=O)CCNS(=O)(=O)/C=C/c1ccc(C)cc1,0,0.18307742,15122 -270800,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccncc1,0,0.17524049,15644 -270806,O=C(COc1ccc(F)cc1Br)NCC1COc2ccccc2O1,0,0.3011158,8720 -270832,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.120295204,19804 -270833,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccc(Br)cc2)cc1,0,0.23697093,11640 -270836,O=C(NN=Cc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2931165,8995 -270842,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccccc1C(F)(F)F,0,0.08741079,22068 -270843,CC(OC(=O)C1CC2CCCC(C1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.058197077,23194 -270847,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccncc1,0,0.18113507,15248 -270848,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)c(F)c1,0,0.115284175,20208 -270866,Cn1c(SCC(=O)NN2C(=O)NC(C)(c3ccccc3)C2=O)nnc1-c1ccncc1,0,0.06641438,22966 -270869,COC(=O)c1cc(CNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)ccc1OC,0,0.14173095,18210 -270873,CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1,0,0.14376864,18059 -270888,Cc1cc(OCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c(C(C)C)cc1Cl,0,0.08136483,22359 -270921,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3oc2=O)c1,0,0.27567187,9776 -270923,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccnc2Cl)C1,0,0.13551952,18684 -270950,CC1CCCN(S(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2Cl)C1,0,0.09909301,21332 -270967,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc(Cl)cc1Cl,0,0.26987648,10031 -270976,CCOc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.09117728,21836 -270995,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc2cccnc12,0,0.32748973,7706 -270997,Cc1cc(C(=O)NNC(=O)C(C)NS(=O)(=O)c2ccccc2F)c(C)o1,0,0.14760685,17780 -271013,O=C(CSc1ccccc1F)NCC(c1cccs1)N1CCOCC1,0,0.1127707,20378 -271016,Cc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.23326713,11851 -271017,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(Cl)c1,0,0.07295731,22743 -271023,O=C1CN(C(=O)COC(=O)c2c(F)cccc2Cl)c2ccccc2N1,0,0.26733616,10144 -271034,O=C(CC1OC(=O)c2ccccc21)Nc1cc(Cl)ccc1N1CCOCC1,0,0.2916205,9058 -271035,O=C(NNC(=O)c1ccccc1-n1cccc1)c1cncc(Br)c1,0,0.2765064,9736 -271044,CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.087755755,22047 -271080,O=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1,0,0.23231785,11914 -271084,COc1ccc(C(=O)OCC(=O)NCc2cccs2)c(OC)c1OC,0,0.18588068,14952 -271086,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.06490824,23020 -271096,CC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.09130744,21831 -271097,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.22632018,12262 -271100,CCN(C(=O)CSc1n[nH]c(N)n1)c1cccc2ccccc12,0,0.196942,14158 -271114,CC(C)COc1ccc(C(=O)NNC(=O)CCC(=O)c2cccs2)cc1,0,0.14155449,18225 -271120,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NC1CC1,0,0.051122323,23312 -271129,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)cc1,0,0.1739229,15746 -271133,CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC1CCCCC1,0,0.10281036,21068 -271139,O=C(NCC(c1cccs1)N1CCOCC1)c1cnc(Cl)c(Cl)c1,0,0.14441735,18010 -271158,Cc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)[nH]c2c1,0,0.111882545,20434 -271162,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccn2C)c(=O)n(C)c1=O,0,0.21690288,12833 -271166,CC(NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1,0,0.103024185,21052 -271195,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)c1C,0,0.3543779,6818 -271201,CN(CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.20327753,13687 -271205,COc1ccccc1C(=O)NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.16593799,16334 -271210,CN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.13249792,18907 -271211,CC1CCCCN1C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.12756196,19259 -271213,CC(NC(=O)COC(=O)C1CC1C)c1ccccc1,0,0.10394242,20986 -271224,Cc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1[N+](=O)[O-],0,0.14588432,17913 -271242,CC(CCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1Cl,0,0.096854635,21479 -271250,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O,0,0.31360024,8218 -271268,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.14454442,18001 -271287,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCC1CCCO1,0,0.10765178,20735 -271308,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCc1ccco1,0,0.076896995,22562 -271312,CC1CCCC(C)N1C(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.112794474,20376 -271326,CCN(C(=O)CO/N=C(\N)c1ccccc1Cl)c1ccccc1,0,0.3677347,6427 -271329,Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccccc2Cl)cc1C,0,0.17312285,15797 -271347,CC1CCN(C(=O)COC(=O)c2cncc(Br)c2)CC1,0,0.09883581,21351 -271356,CCN(CC)C(=O)c1ncn(C)c1C(=O)N(CC)CC,0,0.102022216,21128 -271369,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.3198099,7990 -271390,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.1294881,19134 -271398,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.14875802,17692 -271417,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.34387228,7161 -271446,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.4714072,3955 -271462,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.17860575,15427 -271506,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.07111328,22821 -271512,O=C1N[C@@H](c2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.44713265,4467 -271517,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1,0,0.28373137,9407 -271521,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.3678339,6423 -271529,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.13533434,18701 -271536,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.106682666,20792 -271546,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.05691472,23222 -271553,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.33403835,7488 -271556,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.10971744,20587 -271558,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.22278199,12460 -271561,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.5249948,3068 -271575,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.064165086,23050 -271579,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O,0,0.07657742,22579 -271581,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.098781414,21357 -271582,O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.17452301,15693 -271588,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.1723176,15855 -271592,C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.054606058,23253 -271596,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.106682666,20793 -271600,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.14768761,17773 -271606,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.1636847,16529 -271620,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.15979245,16815 -271648,O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.08283228,22294 -271656,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO,0,0.28428555,9381 -271669,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.45568556,4289 -271670,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.1564954,17066 -271677,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.45568556,4290 -271685,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.71913636,929 -271687,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.107113115,20764 -271710,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.1723176,15856 -271716,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.4908171,3632 -271727,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.28119484,9503 -271728,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.054606058,23254 -271738,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.106682666,20794 -271747,C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.63804483,1699 -271749,CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.48878795,3665 -271762,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.75425863,681 -271767,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.35692832,6737 -271771,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.2267081,12228 -271859,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.22896507,12096 -271862,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.1166114,20099 -271874,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.24670327,11139 -271884,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.1398387,18353 -271895,Cc1ccc2c(c1)C(=O)C(=O)N2c1ccc(C(F)(F)F)cc1,0,0.45274228,4352 -271903,O=C1CC2CCCN2C=C1I,0,0.29005733,9123 -271908,CON(C)C(=O)CC1COCCN1C(=O)OC(C)(C)C,0,0.11824398,19962 -271912,CON(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C,0,0.16259128,16608 -271970,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.109159365,20630 -271975,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.1155626,20177 -271976,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.14715509,17822 -271979,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.19513439,14303 -271981,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.07517038,22640 -272024,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc4c(c3)OCCO4)c2c1,0,0.8904691,89 -272037,COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCCO)c2cc1OC,0,0.49719346,3496 -272049,O=C(NCCCN1CCOCC1)c1c(-c2ccccc2)sc2ccccc12,0,0.47673592,3868 -272050,O=C(NCc1ccc2c(c1)OCO2)c1c(-c2ccccc2)sc2ccccc12,0,0.72545975,877 -272058,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.058999583,23176 -272069,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.49729583,3493 -272077,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1,0,0.14918806,17656 -272080,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2,0,0.12406432,19517 -272082,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.112839215,20374 -272089,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.13533436,18700 -272098,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.09448017,21627 -272101,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.12806232,19225 -272117,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(C)(=O)=O)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12973523,19120 -272132,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.046593346,23371 -272145,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O,0,0.20881039,13308 -272177,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.11917413,19890 -272191,CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09207102,21783 -272199,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.137431,18539 -272210,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O,0,0.10341653,21020 -272223,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.13328074,18857 -272245,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.09903547,21336 -272250,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.15990795,16797 -272274,CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.19332184,14435 -272275,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,0,0.36214313,6583 -272284,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.1167796,20082 -272298,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.08703571,22088 -272314,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20173919,13796 -272332,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2,0,0.10894868,20645 -272342,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(cccc2N(C)C)C1=O,0,0.10014035,21265 -272345,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)O3)cc1,0,0.11628251,20125 -272363,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.09227212,21768 -272386,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.13108383,19026 -272403,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.48069948,3798 -272406,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.24224374,11357 -272427,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.07890457,22463 -272429,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.18605457,14939 -272435,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.3782872,6121 -272441,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.23302719,11869 -272443,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.13278995,18891 -272458,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.17103498,15949 -272475,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.15818004,16938 -272482,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2,0,0.16106185,16716 -272504,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1,0.50686216,3328 -272515,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.06792211,22911 -272543,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.08969581,21943 -272544,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.090086095,21915 -272562,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14177635,18208 -272590,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.10975643,20582 -272592,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.077351846,22530 -272610,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12822533,19212 -272623,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,0,0.22550957,12311 -272631,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1,0,0.14075486,18283 -272634,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.09731322,21443 -272635,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.16449165,16459 -272649,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.13382143,18821 -272655,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.1736888,15763 -272671,COc1ccc(OC)c(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.090227455,21903 -272692,CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)s1,0,0.31450933,8177 -272704,Cc1cc(=O)oc2n[nH]c(-c3ccccc3)c12,0,0.42699206,4900 -272734,CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.16601212,16327 -272753,Cc1ccc2c(c1)nnn2C1CCN(C(=O)C2CCCCC2)CC1,0,0.12739225,19271 -272756,CCCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1,0,0.11020409,20550 -272757,C=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1,0,0.13735178,18552 -272759,CCN(CC)C(=O)C1CCN(Cc2ccc(Br)cc2)CC1,0,0.22223687,12489 -272765,N/C(CN1CCCC1=O)=N\O,0,0.14378098,18058 -272767,Cc1cc(C)n(CCOc2ccc(Cl)cc2Cl)n1,0,0.37021157,6344 -272775,COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCC2)c1,0,0.15783927,16959 -272781,CC(=O)NC1(c2ccccc2)CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.11057056,20522 -272785,CCCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,0,0.4080052,5349 -272803,CC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1csnn1,0,0.1730505,15805 -272816,CCn1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)n1,0,0.34819493,7016 -272833,CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)c(OC)c1,0,0.26014307,10491 -272836,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.17708476,15520 -272852,O=C(CN(Cc1ccccc1)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.19840764,14048 -272858,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1O,0,0.40116358,5515 -272898,Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.5194725,3144 -272924,CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N,1,0.9124487,52 -272930,Nc1cc(N)nc(SCC(=O)NCC2CCCO2)n1,0,0.10366523,20998 -272934,CCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1,0,0.13401511,18805 -272936,N#CCCNCC1(c2ccccc2)CCCC1,0,0.23558728,11718 -272939,Cc1nc(-c2ccc(C(=O)O)cc2)cs1,0,0.10677178,20783 -272954,CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.37497073,6210 -272964,Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.2066488,13450 -272979,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1,0,0.65626967,1496 -272980,Cc1ccc(N(CC(N)=O)C2SC(=O)N(C)C2=O)cc1,0,0.19367339,14417 -272982,CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1,0,0.28794363,9217 -273018,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(N)=O)n1,0,0.46763515,4026 -273062,Cc1cc(C)nc(Nc2ccccc2Br)n1,0,0.39241168,5755 -273066,CCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.14217114,18176 -273080,Cc1nc(C)c(-c2ccccc2)c(=O)[nH]1,0,0.32777286,7694 -273097,CC1CCCC(C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21,0,0.072909616,22746 -273116,Cc1ccc(-c2nc(CN(C)C)cc(CN(C)C)c2O)cc1,0,0.5206914,3127 -273169,O=c1c2c([nH]c3ccc(Br)cc13)CCCC2,0,0.5296622,2997 -273183,O=C(CNC(=O)c1ccco1)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.10879063,20659 -273195,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0769803,22555 -273203,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1,0,0.21035713,13219 -273213,O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1,0,0.32584363,7770 -273283,O=C(NC(=S)N1CCCC(O)C1)c1ccco1,0,0.1184774,19943 -273285,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C)c1,0,0.09596263,21531 -273287,O=C(COC(=O)COc1ccc(Br)cc1)NCC1CCCO1,0,0.067014836,22946 -273290,Cc1cc(Br)c(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1,0,0.42549974,4925 -273300,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(CNC(C)=O)cc1,0,0.21772473,12772 -273316,CCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O,0,0.11770674,19997 -273324,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(F)ccc2C)cc1,0,0.49346966,3577 -273333,COc1ccccc1C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.23884587,11538 -273334,COCC(C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)o2)c1C,0,0.16015805,16776 -273342,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(Br)c1,0,0.109088376,20635 -273347,CCCn1nc(C(=O)NNC(=O)c2cccc(C)c2)c2ccccc2c1=O,0,0.18041065,15301 -273350,COc1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1,0,0.1039811,20983 -273354,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.20109963,13851 -273360,Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1F,0,0.06394818,23061 -273367,CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.06129876,23128 -273370,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.28043646,9538 -273380,Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1C,0,0.13727464,18556 -273385,CC(C)CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.09136874,21827 -273397,COc1ccc(C)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.20343527,13675 -273410,Cc1ccc(CNC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.107496664,20743 -273420,O=C(OCC(=O)N1CCCCCC1)c1cccnc1Cl,0,0.13011639,19095 -273434,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CC2)c1,0,0.065550506,22996 -273448,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)c2ccccc2n1,0,0.32149374,7932 -273450,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1157603,20163 -273454,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.15907536,16870 -273455,N#Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.03785283,23427 -273459,CCC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.14720559,17818 -273470,COc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.06991109,22856 -273475,CN(C(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.27490196,9802 -273476,Cc1ccsc1C(=O)OCC(=O)N(C)C1CCCCC1,0,0.15751539,16989 -273477,CC1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CC1,0,0.13011524,19096 -273502,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2,0,0.26347286,10340 -273503,CN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.4369543,4670 -273514,Cc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)o1,0,0.17680778,15543 -273517,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.06280835,23087 -273521,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cc([N+](=O)[O-])ccc1F,0,0.1040501,20973 -273522,COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.100833975,21222 -273538,O=C(CNCc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.11971888,19846 -273548,COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,0,0.14734915,17803 -273560,O=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1Br,0,0.12652631,19330 -273565,COc1cc(NC(=O)COC(=O)CC2CC3CCC2C3)cc(OC)c1,0,0.046813615,23367 -273589,O=C(CCN1C(=O)C2CC=CCC2C1=O)OCC(=O)c1ccc(F)cc1,0,0.07690187,22561 -273614,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.1940132,14389 -273634,CC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,0,0.078946926,22458 -273660,O=C(COC(=O)COc1ccc(Br)cc1)NC1CCCC1,0,0.079099596,22449 -273675,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.3237162,7847 -273683,CC1CCC2(CC1)NC(=O)N(CC(=O)NC1CCCCC1C)C2=O,0,0.054071046,23266 -273698,O=C(OCC(=O)N1CCCC1)c1cnc(Cl)c(Cl)c1,0,0.11413133,20283 -273708,COc1ccc(Cl)cc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.10590191,20853 -273716,CCN(CC(=O)NCc1cccs1)C(=O)CCOc1ccccc1,0,0.11987781,19836 -273718,Cc1c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13130462,19011 -273733,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c1OC,0,0.11736027,20020 -273795,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.25792766,10593 -273844,CC(NC(=O)COC(=O)Cc1ccc(Cl)cc1)c1ccccc1,0,0.116702236,20091 -273848,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(F)c(F)cc1Cl,0,0.08759194,22059 -273864,CC(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.13699451,18580 -273872,O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Br)o1,0,0.15745276,16994 -273886,CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)CC(C)O1,0,0.063833915,23064 -273897,O=C(NN=Cc1ccc(O)cc1O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.677018,1271 -273906,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.11420279,20277 -273907,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.08484341,22205 -273923,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2)c1C,0,0.5490189,2731 -273930,COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.1166292,20096 -273955,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCc2ccccc21,0,0.13311468,18872 -273963,COc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1NC(C)=O,0,0.22420372,12372 -273980,CCCn1c(N)c(C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O,0,0.2688493,10084 -273989,Nc1cc(N)nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.26226604,10388 -274017,CCOc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1OCC,0,0.15086184,17520 -274029,COc1ccc(Cl)cc1C(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12558767,19402 -274067,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.086565726,22117 -274086,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.117132306,20040 -274106,COc1ccccc1NC(=O)/C(N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1)=C(\C)O,0,0.61604434,1928 -274115,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.106763154,20785 -274124,CC1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.106640294,20796 -274126,Cc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1Cc1ccccc1,0,0.11698974,20054 -274132,Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1C,0,0.123312354,19579 -274141,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.094494775,21625 -274151,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCCCC1,0,0.39244422,5752 -274155,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1,0,0.21159412,13154 -274161,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.16759868,16213 -274163,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.12720679,19284 -274171,Cc1ccsc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.15834723,16922 -274187,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1=COCCO1,0,0.765759,614 -274189,Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C#N)c2)c1=O,0,0.17556717,15627 -274197,C[C@@H](C(=O)Nc1ccccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O,0,0.10773607,20728 -274198,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.3813035,6043 -274234,COC(=O)c1ccc(OCC(=O)NC2CCCCCCC2)cc1,0,0.119799964,19842 -274236,O=C(COC(=O)c1cnccn1)NC1CCCc2ccccc21,0,0.16837677,16159 -274248,O=C(NN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.18251362,15158 -274249,COc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c1,0,0.111312926,20474 -274255,CCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)C1,0,0.14687802,17845 -274299,CC1CCCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)C1,0,0.040318005,23417 -274320,O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F,0,0.13634811,18620 -274327,NC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1,0,0.23638634,11670 -274337,COc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1,0,0.06984271,22858 -274342,Cc1noc(C)c1C(=O)Nc1sccc1C(N)=O,0,0.292999,9000 -274350,O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCCCC(=O)c1ccc(F)cc1,0,0.1493558,17640 -274353,Cc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c(C)o1,0,0.3658546,6484 -274355,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1,0,0.21328543,13056 -274400,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CC2)c1,0,0.08206639,22326 -274414,CCOc1ncccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.20060001,13891 -274422,Cc1cc(NC(=O)C(C)SCC(=O)N(C)Cc2c(F)cccc2Cl)no1,0,0.12398994,19521 -274445,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2s1,0,0.31490454,8163 -274447,Cc1n[nH]c(C)c1NC(=O)CSc1nnnn1-c1cccc(F)c1,0,0.26674777,10171 -274448,O=C(CSc1ccccn1)N1CCNC1=O,0,0.11500188,20225 -274450,COC(=O)c1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.15210593,17416 -274452,CC(OC(=O)C1=COCCO1)C(=O)c1ccc(Br)cc1,0,0.1798832,15339 -274470,COc1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.077120274,22544 -274473,O=C(COC(=O)COc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.112962596,20360 -274486,O=C(CNC(=O)c1ccccc1Cl)NCCc1cccs1,0,0.11131716,20473 -274490,CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1,0,0.076622054,22576 -274498,CCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c2ccccc2c1=O,0,0.6092382,2002 -274500,COc1cc(NC(=O)CCc2c(C)noc2C)c(Cl)cc1C(=O)O,0,0.193248,14439 -274541,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.0972893,21446 -274555,CCn1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(=O)c2ccc(C)nc21,0,0.17720482,15511 -274568,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1,0,0.27979112,9579 -274569,Cn1nc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c2ccccc2c1=O,0,0.1751718,15647 -274577,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.107515305,20741 -274580,O=C(/C=C/c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.43160182,4794 -274584,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCc1cccs1,0,0.17960313,15361 -274601,O=C(CCCOC(=O)c1ccc(O)cc1)c1ccccc1,0,0.29940036,8778 -274610,CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.14527753,17953 -274616,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CCCC2)c1Cl,0,0.076610535,22578 -274620,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.14548402,17942 -274623,CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.07140908,22802 -274643,CC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.22238645,12477 -274653,CCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3,0,0.23223153,11919 -274669,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F,0,0.28523704,9331 -274684,O=C(COC(=O)c1cccc(F)c1)NCCC1=CCCCC1,0,0.110894285,20508 -274693,CC(NC(=O)c1ccc([N+](=O)[O-])o1)C1CC2CCC1C2,1,0.89488584,77 -274696,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.068479665,22897 -274697,CC(=O)c1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.045095112,23382 -274716,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.07296988,22742 -274722,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1Cl,0,0.1349023,18745 -274725,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.13507864,18726 -274739,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1,0,0.17349654,15777 -274741,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07890878,22461 -274743,COc1ccc(C(=O)NCC(=O)OCCOc2ccc(Cl)cc2)cc1OC,0,0.1324904,18908 -274751,NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2cccs2)c1,0,0.14087486,18274 -274759,CC(=O)c1cc2c(cc1NC(=O)C1CN(C(C)=O)c3ccccc3O1)OCO2,0,0.17886701,15410 -274776,O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCNC1=O,0,0.13445699,18780 -274798,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32369047,7848 -274834,O=C(CNC(=O)c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.07992796,22420 -274862,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccccc1,0,0.24878381,11049 -274863,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1,0,0.31106836,8324 -274866,Cc1csc(=O)n1CC(=O)Nc1ccc(S(C)(=O)=O)cc1,0,0.14260581,18143 -274914,Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C,1,0.5000945,3429 -274915,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccccc1,0,0.065805174,22988 -274928,COc1cc(/C=C/C(=O)OCC(=O)NNC(=O)c2cc(Cl)ccc2OC)ccc1O,0,0.20915487,13291 -274939,COc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(OC)c1,0,0.3329356,7521 -274943,O=C(COC(=O)CCc1ccccc1)NNC(=O)c1ccccc1,0,0.04127043,23406 -274953,CCN(C(=O)COC(=O)c1ccc(O)cc1)c1cccc2ccccc12,0,0.3669703,6451 -274956,O=C(O)COc1ccccc1C=NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.45691088,4252 -274971,Cc1cc(C)c(NC(=O)COC(=O)C2CCCO2)c(C)c1,0,0.09876934,21359 -274988,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)o1,0,0.12753336,19262 -274994,COc1cc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)ccc1OC(C)C,0,0.06481274,23026 -275015,Cc1ccc(NC(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1,0,0.19594018,14239 -275040,Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.3356698,7430 -275042,CSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.23599568,11699 -275051,O=C1CCCN1CCCNS(=O)(=O)c1cccs1,0,0.080976,22376 -275063,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)no1,0,0.10978132,20577 -275081,O=C(c1ccc(Br)o1)N1CC=C(c2ccccc2)CC1,0,0.28561038,9317 -275092,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1OC(F)F,0,0.26291415,10363 -275107,Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccnc2)cc1C,0,0.1102216,20549 -275116,Cc1cc(C(=O)Cn2cnc3cc(F)ccc3c2=O)c(C)n1C1CC1,0,0.27703524,9710 -275117,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)s1,0,0.29269385,9016 -275135,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCC1,0,0.103632346,21003 -275165,O=C1CCCN1C(=O)CSc1nnnn1-c1cccc(F)c1,0,0.07698108,22554 -275171,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1,0,0.21182868,13144 -275187,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nncn1C,0,0.13650219,18607 -275200,CN(Cc1cccs1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.15363114,17298 -275217,COc1cc(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.12580207,19379 -275224,Cc1onc(-c2ccccc2)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.46211264,4132 -275229,CSc1ncccc1C(=O)OCC(=O)NC1CCCc2ccccc21,0,0.1981271,14070 -275231,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)no1,0,0.11632563,20120 -275236,CC1CCCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.29864234,8798 -275238,O=C(COc1cccnc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.19569725,14250 -275258,O=C(COC(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.070748396,22830 -275264,COc1cc(Cl)c(C)cc1NC(=O)CSC1=NCCS1,0,0.27235842,9915 -275267,O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.116396055,20115 -275287,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C)cc1,0,0.13169535,18974 -275301,COc1ccc(CCNC(=O)COC(=O)c2ccccn2)cc1,0,0.08687731,22099 -275308,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3ccc(C#N)cc3)cc2)cc1,0,0.29709867,8855 -275319,COc1ccccc1NC(=O)COC(=O)C1CCCC1,0,0.05017331,23323 -275328,CC(C)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.1884967,14769 -275348,Cc1c(NC(=O)C(C)Oc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.21507707,12940 -275349,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C,0,0.47498336,3894 -275350,CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.6464729,1605 -275363,O=C(NCCc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.19541526,14285 -275370,COc1ccccc1CCC(=O)OCC(=O)NCc1ccc(OC)c(OC)c1,0,0.04762437,23355 -275384,CC(Oc1ccc(C#N)cc1)C(=O)N1CC=C(c2ccccc2)CC1,1,0.2744902,9823 -275395,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1,0,0.17746809,15493 -275400,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c1,0,0.22951394,12068 -275404,COc1ccc(Br)cc1CN(C)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.14680041,17850 -275417,CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)s1,0,0.43708268,4665 -275427,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1,0,0.0692443,22875 -275428,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ncccn2)CC1,0,0.09345357,21691 -275440,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1,0,0.49277365,3591 -275449,O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.10697092,20774 -275491,Cn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O,0,0.22217473,12492 -275501,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-],0,0.098814785,21354 -275509,Cc1occc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11821577,19963 -275511,Cc1ccc(C)c(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.2578196,10596 -275518,CC(NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccc(Cl)c(Cl)c1,0,0.30714375,8476 -275552,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.14348178,18083 -275560,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.13225798,18928 -275564,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C(=O)OC)c1C,0,0.23636913,11672 -275569,CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1,0,0.2994961,8772 -275583,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(Cl)ccc1C(=O)O,0,0.117097,20045 -275592,COc1ccc(C(=O)COC(=O)c2ccccn2)c(OC)c1,0,0.17544691,15634 -275593,Cc1nn(CC(=O)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C,0,0.35189912,6900 -275616,CNC(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C,0,0.092330985,21766 -275617,Cc1cc(C)c(C#N)c(N2CCCC(C(N)=O)C2)n1,0,0.22937281,12078 -275618,Cc1cccc(C)c1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.20027879,13920 -275624,CC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.0993209,21317 -275637,CCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c(=O)[nH]c1=O,0,0.15028915,17555 -275639,COc1ccccc1C(=O)NCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.04016968,23418 -275640,C=CCn1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccc(OC)cc1,0,0.08665089,22113 -275694,COC(=O)c1ccc(C)c(NC(=O)CCn2[nH]c(=O)ccc2=O)c1,0,0.14610715,17898 -275715,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.124798745,19464 -275717,COc1ccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.4132007,5232 -275744,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)Nc1ccccc1,0,0.175053,15660 -275745,O=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.32752815,7703 -275752,NC(=O)c1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(C(N)=O)c1,0,0.10302835,21050 -275768,CCOc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc(Cl)c1OC,0,0.1495574,17624 -275776,COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC,0,0.11467251,20248 -275777,O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1O,0,0.20578401,13516 -275797,CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(C)(=O)=O,0,0.18257801,15154 -275804,Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCCC1,0,0.3103562,8355 -275822,O=C(CNC(=O)c1ccco1)OCc1ccccc1F,0,0.076236844,22592 -275826,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.21995535,12640 -275832,CCOC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.17771867,15487 -275840,COc1ccc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.08453158,22227 -275863,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.050243787,23322 -275866,CN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCCCC1,0,0.09953189,21302 -275868,COC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.10994683,20569 -275880,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19281311,14467 -275882,COc1ccc(CCNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.15381947,17282 -275917,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1Cl,0,0.17049377,15985 -275921,CNC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.22570446,12294 -275925,CCOc1ncccc1C(=O)OCC(=O)NC1CCCCC1,0,0.09041731,21893 -275941,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1,0,0.113690436,20309 -275945,CCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O,0,0.10030984,21258 -275973,O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1COc2ccccc2O1,0,0.27148855,9959 -275996,CC12CC3CC(C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2,0,0.065432996,23002 -276006,COc1ccc(-c2cc(C(=O)OCC(=O)N3CCOCC3)c3ccccc3n2)cc1,1,0.32430333,7831 -276026,Cc1ccc(CNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.22030458,12613 -276039,COc1ccccc1CNC(=O)COC(=O)c1cccs1,0,0.109648325,20593 -276048,O=C(COC(=O)c1c(Cl)cccc1Cl)NCc1cccs1,0,0.15422294,17250 -276072,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCC1,0,0.08440374,22231 -276078,O=C(OCC(=O)N1CCCCC1)c1cccs1,0,0.124334514,19499 -276092,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16713534,16244 -276108,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1,0,0.2108335,13195 -276128,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)c1ccc(F)cc1F,0,0.58789665,2277 -276132,CN(Cc1ccccc1)C(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.10655951,20801 -276133,O=C(COC(=O)c1ccccc1Br)NC1CCCCCCC1,0,0.14108828,18259 -276137,CCOC(=O)c1csc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)n1,0,0.7879619,496 -276141,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(F)cccc1F,0,0.09324904,21705 -276146,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc2c(c1)OCO2,1,0.7684129,593 -276157,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(OC)cc3)ccc2N2CCOCC2)cc1,0,0.4152676,5188 -276164,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccccc3F)c2)cc1,0,0.6144628,1942 -276166,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1,0,0.3235599,7852 -276167,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1OC,0,0.14979835,17597 -276168,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n[nH]1,0,0.12466678,19474 -276173,COc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1,0,0.08089286,22383 -276192,CC(OC(=O)C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.057155933,23213 -276198,Cc1cc(C)cc(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.15099996,17510 -276234,O=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)Nc1ccc(Cl)c(Cl)c1,0,0.21070302,13203 -276236,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.16426209,16477 -276238,COc1ccc(NC(=O)Cc2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.15289046,17355 -276244,O=C(CNCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.25359833,10812 -276247,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.075132675,22643 -276249,NC(=O)C1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1,0,0.27775824,9679 -276255,NS(=O)(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.31999135,7978 -276261,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCOCC1,0,0.10530442,20887 -276300,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(OC)c3O)CC2)cc1,0,0.2336907,11818 -276302,Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.2011608,13848 -276306,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3cccc(C)c3)cc2)cc1,0,0.41444486,5205 -276308,CC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.23605072,11698 -276318,COc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.15417738,17253 -276338,O=C(COC(=O)c1ccccc1O)Nc1ccc2ccccc2c1,0,0.35200134,6894 -276351,COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)c(OC)c1,0,0.19450173,14349 -276354,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.106284715,20821 -276374,COc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1,0,0.13478896,18753 -276377,Cc1ccc(NC(=O)CN2CCCC2c2cccn2C)cc1C,0,0.27634647,9741 -276399,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.18649137,14914 -276402,Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccc(Br)cc2)cc1,0,0.10223412,21113 -276414,CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.23505266,11754 -276426,COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1,0,0.24506195,11224 -276430,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.17358723,15768 -276443,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)c1,0,0.101043,21212 -276455,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.071192175,22815 -276456,NC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.0782111,22491 -276461,CCCn1nc(C(=O)NNC(=O)c2ccc(C)c(C)c2)c2ccccc2c1=O,0,0.21597974,12886 -276480,CCN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10088213,21219 -276488,CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2ccco2)cc1OCC,0,0.075328,22637 -276491,COc1ccc(C2(C)NC(=O)N(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC,0,0.1175699,20004 -276503,Cc1ccc(SCC(=O)NNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.16569984,16355 -276514,COc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1,0,0.103449814,21019 -276539,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1C(F)(F)F,0,0.2370043,11637 -276547,CC1CC1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.09830645,21390 -276550,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-],1,0.46265364,4122 -276560,Cc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nn12,0,0.048731938,23342 -276563,CC1CCCCC1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.108889416,20652 -276585,CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.09969242,21295 -276594,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.06457559,23032 -276606,Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)no1,0,0.10491483,20917 -276613,CCN(C(=O)COC(=O)c1cc(OC)ccc1Br)C1CCS(=O)(=O)C1,0,0.1052796,20891 -276635,N#Cc1ccccc1OCC(=O)NNC(=O)CNC(=O)c1ccc(Br)o1,0,0.06369767,23067 -276640,CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.1319737,18952 -276650,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3n2)cc1,0,0.24295606,11326 -276653,CCc1ccc(C(=O)NNC(=O)[C@H](C)NC(=O)c2ccco2)cc1,0,0.12317712,19590 -276662,Cc1ccc(C)c(C(=O)CCC(=O)NNC(=O)c2cccs2)c1,0,0.14965267,17615 -276671,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)no1,0,0.109490745,20606 -276690,COc1ccc(C(=O)N[C@H](C(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.1851233,15007 -276701,CC(C)(C)c1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O,0,0.15922856,16855 -276707,Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)N1CCCCCC1,0,0.2042845,13630 -276731,Cn1c2cc(Br)sc2c2cnn(Cc3ccc(F)cc3F)c(=O)c21,0,0.59602165,2173 -276746,COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.40934435,5311 -276752,O=C(O)C1Nc2c(O)cccc2C2C=CCC12,0,0.3060156,8522 -276754,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,0,0.57516664,2426 -276776,CC(C)=CCCC(C)CCO,0,0.3212785,7943 -276779,CCCCCCC(=O)O,0,0.13271494,18893 -276785,COc1cc(OC)c2ccc(=O)oc2c1,0,0.30634317,8507 -276809,CC[C@H]1C/C=C\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.17159586,15912 -276819,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.18817955,14783 -276821,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(cccc2N(C)C)C1=O,0,0.1378032,18510 -276829,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.12309649,19598 -276857,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,0,0.22854201,12113 -276876,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.2896708,9135 -276879,COC(=O)C[C@H](NC(=O)Cn1cnc2c(SC)nc(N)nc21)C(=O)OC,0,0.107262515,20754 -276901,COc1ccc(CN(C)C(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1OC,0,0.19662018,14182 -276902,COC(=O)c1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.28711408,9255 -276929,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CCCCl)[C@@H](O)[C@H]1O,0,0.50260234,3388 -276940,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCCc2ccccc21,0,0.15443538,17232 -276941,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.16369684,16527 -276950,CC[C@@H]1C/C=C\Cc2ccccc2[C@H](C(=O)C[C@H](O)CC(C)=O)OC1=O,0,0.17159586,15913 -276961,c1ccc2c(c1)ccc1ccccc12,0,0.625433,1838 -276966,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.14438112,18016 -276994,Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2,1,0.4833841,3748 -277042,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.09940887,21311 -277069,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc([N+](=O)[O-])o1,1,0.8708816,146 -277073,Cc1c(C)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2oc1=O,0,0.25695288,10655 -277082,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1,0,0.14935075,17641 -277087,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n[nH]c3C)CC2)cc1OC,0,0.09089849,21857 -277105,CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.1618115,16658 -277106,COCCc1ccc(OCC(O)CNC(C)C)cc1,0,0.16159491,16680 -277109,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,0,0.264597,10285 -277132,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2C,0,0.2617708,10410 -277149,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1,0,0.20508677,13565 -277152,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.25408483,10793 -277154,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.12144871,19709 -277160,CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.20098297,13864 -277165,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1,0,0.11200933,20429 -277168,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.10435465,20959 -277175,CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.15854475,16909 -277181,COCC(=O)N(C)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12,0,0.0970298,21465 -277186,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.23375113,11817 -277208,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.11996869,19830 -277246,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1,0,0.26838472,10100 -277248,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1,0,0.22926617,12081 -277254,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.11439628,20264 -277257,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13000157,19103 -277264,CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1,0,0.11804799,19971 -277275,COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.13214086,18941 -277291,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1,0,0.16898322,16120 -277302,COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.10650227,20806 -277314,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13338357,18848 -277315,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21,0,0.13134651,19006 -277324,CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21,0,0.107057154,20768 -277349,CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.18082277,15275 -277370,CCOC(=O)C1CCCN(c2ccc(NC(=O)c3snc4c(=O)[nH]cnc34)cc2)C1,0,0.13773909,18514 -277390,O=C(c1ccc(Cl)cc1)C12CN3CN(CN(C3)C1)C2,0,0.28682584,9274 -277412,CCOc1ccc2nc(NC(=O)c3cnccn3)sc2c1,0,0.6109105,1985 -277424,C=CCN1CCN(C(c2ccccc2)c2nnnn2CCC(C)C)CC1,0,0.14136021,18238 -277431,CCCC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.34021622,7278 -277437,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1,0,0.30472445,8573 -277446,COc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.2974295,8847 -277456,CCOc1nc(C)ccc1-c1noc(-c2ccccc2OC)n1,0,0.4233778,4976 -277471,Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1,0,0.24893129,11041 -277492,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1OC,0,0.1427464,18135 -277500,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1,1,0.1817307,15207 -277505,CCOc1cc(NS(C)(=O)=O)c(OCC)cc1NC(=O)c1cccs1,0,0.30249578,8660 -277524,CCOCC(=O)NC1CCSC1=O,0,0.11676247,20085 -277528,O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.22575995,12292 -277567,COc1ccc(OC)c(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.111766465,20443 -277579,CCc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.3100952,8365 -277582,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3292304,7639 -277583,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4823219,3770 -277593,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc4c(c3)OCO4)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22353655,12414 -277604,C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c(O)c2ccccc21,0,0.7415279,769 -277618,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.31257194,8261 -277655,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.121155314,19736 -277669,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.49024272,3640 -277706,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.06957,22863 -277713,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09384436,21667 -277715,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10191989,21137 -277723,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@@H](O)[C@@H]2O,0,0.57535505,2421 -277724,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](F)[C@@H]2O,0,0.75359213,687 -277725,C[C@]12CCC3C(C1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C,0,0.43706402,4666 -277751,COc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC,0,0.11641906,20112 -277775,COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.27590257,9761 -277782,COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.40105468,5517 -277784,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccncc1,0,0.10358028,21007 -277800,CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.138035,18488 -277806,CCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1,0,0.6776995,1266 -277833,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1,0,0.8484747,213 -277855,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1[C@@H](O)C[C@@H]2O,0,0.45152357,4383 -277858,CCN(CC)CCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@]4(C)O)C3CC[C@H]2C1,0,0.34616256,7088 -277873,C[C@]12CCC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.51442087,3224 -277878,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)C2=O,0,0.58090454,2358 -277883,C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12,0,0.38990986,5817 -277896,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@@H](O)[C@H]2O,0,0.57535505,2422 -277915,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.13335541,18853 -277939,CC(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C2CCCC2)CC1,0,0.17559919,15622 -277942,Cc1cc(C)c(NC(=O)C2CCCN2CCO)c(C)c1,0,0.15410851,17261 -277963,Cc1ccccc1OCC(O)CN,0,0.21605958,12882 -277965,Cn1c(C(=O)NCc2cccnc2)cc2sccc21,0,0.20548208,13539 -277978,Cc1ccc(C)c(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1,0,0.25143334,10912 -278014,COc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCc1ccco1)C(C)C,0,0.15058695,17539 -278016,CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12,0,0.34361804,7169 -278033,CCN(CC)c1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1,0,0.4998153,3438 -278051,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14830999,17731 -278053,COc1ccc(CNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1OC,0,0.30053946,8734 -278072,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1,0,0.46399313,4097 -278085,CNC(=O)NCCN1CCCC1=O,0,0.07368812,22708 -278109,CCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.25714275,10642 -278110,CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1,0,0.39343926,5718 -278175,CSCCC(NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O,0,0.17904368,15398 -278188,Cc1cc(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)n2ncnc2n1,0,0.22213602,12493 -278194,CCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1,0,0.31192365,8287 -278205,Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1,0,0.26626396,10194 -278250,O=C(O)C1CCCN1C(=O)Oc1ccccc1,0,0.11906053,19899 -278256,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1,0,0.16588259,16338 -278260,COCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.05940588,23170 -278272,COc1ccc2nc(NCCO)[nH]c2c1,0,0.45914647,4206 -278284,Cc1ccccc1N1CCN(Cc2cccc(C(=O)O)c2)CC1,0,0.20002186,13943 -278286,Cc1ccnc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1,0,0.27966434,9588 -278294,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2cccnc2)c(C)c1,0,0.14651255,17872 -278295,Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)O)CC1,0,0.15271778,17369 -278306,Cn1c(=O)c2c(ncn2CC(N)=O)n(C)c1=O,0,0.09003119,21921 -278320,COC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C,0,0.5987359,2131 -278325,O=C1NC(c2ccco2)Nc2ccccc21,0,0.36775804,6426 -278327,O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1,0,0.2134741,13044 -278363,COc1ccccc1N1CCN(Cc2ccco2)CC1,0,0.28017908,9555 -278365,O=C(Nc1ccccc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.14126356,18252 -278380,Clc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1,0,0.6934514,1119 -278391,CCCCNC(=O)C1CCCN1C(=O)Nc1cccc(OC)c1,0,0.10770135,20732 -278416,CCCCCCCCCCCCCCCC(O)C(N)CO,0,0.4186417,5109 -278438,COC(=O)CCC(=O)CN,0,0.14716718,17820 -278456,CN(C)CCOc1ccccc1Cc1ccccc1,0,0.30216002,8679 -278459,NCc1ccc(S(N)(=O)=O)cc1,0,0.24156123,11405 -278488,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1,0.6411956,1661 -278533,CCn1ccc(=N)cc1,0,0.21685982,12836 -278552,Cn1ncc(N=Cc2ccccc2)c1C(N)=O,0,0.25237226,10867 -278555,CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.42795283,4884 -278557,CN(C)CCc1nn[nH]n1,0,0.09597602,21530 -278566,Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2,0,0.38777336,5877 -278581,Cn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O,0,0.28262284,9453 -278585,COc1ccc2c(c1)c(C(=O)CN1CCOCC1)c(C)n2C,0,0.26250795,10377 -278603,OCCOCCn1c2ccccc2c2ccccc21,0,0.29818496,8815 -278605,C/C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N\O,0,0.20903984,13297 -278616,OC1Cn2ccc[n+]2C1,0,0.1574757,16992 -278623,CC(=O)Nc1ccc(NCC(O)COc2ccccc2)cc1,0,0.2708742,9987 -278692,CC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1,0,0.5318628,2973 -278696,Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.34616998,7086 -278705,CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O,0,0.6392418,1685 -278709,Cc1c[nH]c2cccc(OCC(O)CNC(C)(C)C)c12,0,0.37830943,6119 -278729,Oc1ccc2cccnc2c1,0,0.28381345,9401 -278734,CC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1,0,0.13170764,18970 -278752,CCCC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.24399395,11283 -278801,CNCCc1nc(N)n[nH]1,0,0.16068742,16741 -278812,C/C(NCCCn1ccnc1)=C(\C#N)C(N)=O,0,0.08010222,22414 -278826,CN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)NC12c1ccccc1,0,0.3527359,6874 -278861,Clc1ccc(-c2cn3c(n2)CCC3)cc1,0,0.3477505,7033 -278865,CCOC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F,0,0.28269693,9450 -278868,CCCCOC(=O)n1c(=O)oc2ccccc21,0,0.19053014,14619 -278898,CCOC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)(C(=O)OCC)C(F)(F)F,0,0.20210747,13774 -278928,Cn1c(NCCCO)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,0,0.15668282,17050 -278936,Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O,0,0.27685526,9720 -278949,CCOC(=O)C(NC(C)=O)(Nc1cccc(F)c1)C(F)(F)F,0,0.1841291,15057 -278970,CSC1=Nc2sc3c(c2C2=NCCN12)CC(C)(C)OC3,0,0.5402005,2836 -278971,CN1Cc2sc(N)c(C#N)c2CC1(C)C,0,0.39015895,5806 -279010,CCOC(=O)[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.11999697,19827 -279032,O=C(O)COc1ccc2nsnc2c1Cl,0,0.29203337,9037 -279037,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.30618805,8518 -279081,CC(C)c1nc2n[nH]c(N)c2c2c1CCCC2,0,0.58503664,2311 -279091,CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,0,0.858056,185 -279100,OCn1ncn(-c2ccccc2)c1=S,0,0.22191004,12505 -279113,COC(=O)c1ccccc1N=C(SC)N(C)C,0,0.21891737,12698 -279124,CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(S(=O)(=O)c2ccccc2)c1,0,0.3202792,7972 -279126,CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N,0,0.26857567,10093 -279127,COc1ccc2c(=O)c(-c3nc(C)cs3)coc2c1,0,0.40081504,5527 -279129,CSc1cc(C)nc(N(C)C(C)=O)n1,0,0.2073933,13406 -279159,CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1,0,0.13466077,18767 -279173,CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.39364123,5712 -279186,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,0,0.45530102,4299 -279192,CCOC(=O)c1c(N)sc2c(NC(C)=O)cccc12,0,0.36537263,6499 -279201,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CNC,0,0.28578287,9313 -279203,Nc1nc(-c2ccc(Br)s2)c(Br)s1,1,0.4254865,4927 -279251,C/C(N)=C(\C#N)C(=O)NCc1ccccn1,0,0.19212662,14514 -279281,COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1,0,0.5601469,2598 -279297,COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.30476713,8570 -279305,Cc1csc2nc(CSc3nc4ccccc4o3)cn12,0,0.37322733,6257 -279323,C=C(Cl)COC(=O)[C@H]1C2C=CC(C2)C1C(=O)O,0,0.19058953,14613 -279335,CCCCn1c(-c2ccccc2)nnc1-c1ccccc1,0,0.34398237,7159 -279353,CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,0,0.49009424,3643 -279397,CCOC(=O)C(C(=O)OCC)C(C#N)c1ccccc1,0,0.1955957,14259 -279413,CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2,0,0.48344833,3747 -279440,COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.78742296,498 -279467,COC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N,0,0.5653459,2530 -279481,CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.40872344,5326 -279484,Cc1cccc(N2CC(=O)N(c3cccc(C)c3)CC2=O)c1,0,0.3133086,8231 -279487,O=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1,0,0.43842566,4642 -279491,CO/C=C/C#CC1(O)CCN(C)CC1,0,0.56079316,2592 -279493,O=C(O)CCC(=O)OCC1CCCO1,0,0.10057653,21242 -279525,C/C(NCC(C)(C)CN(C)C)=C(/C#N)C(=O)NCc1ccccc1,0,0.2577175,10602 -279532,COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1OC,0,0.23509155,11752 -279535,C=CCc1cccc(/C=N/c2ncn[nH]2)c1O,0,0.5226182,3099 -279550,Cn1ccnc1SCCC#N,0,0.1587136,16897 -279587,Clc1ccc2nc3ccccn3c2c1,0,0.35706058,6732 -279618,CC1(NC(=O)C23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1,0,0.1785472,15430 -279627,CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C,0,0.94335014,22 -279628,CCc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.36322698,6556 -279638,Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O,0,0.29765907,8834 -279645,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1O,0,0.643632,1632 -279679,CN(C)c1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.15910044,16868 -279680,Cc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1,0,0.36384767,6541 -279688,COC(=O)C1ON2OC(C(=O)OC)C(C(=O)OC)C2C1CC(C)=O,0,0.171322,15928 -279701,Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1,0,0.057093382,23218 -279703,COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.6170386,1912 -279707,CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1,0,0.38024187,6066 -279709,Cn1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.27724823,9703 -279726,Cc1cccc2nc(CSc3nnnn3-c3ccccc3)cn12,0,0.37404278,6237 -279737,N#CCCSCc1ccc(OCC(=O)O)cc1,0,0.15010123,17573 -279740,CCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccc1OC,1,0.6811437,1236 -279754,c1ccc(-n2cnnc2SCc2cn3ccsc3n2)cc1,0,0.1983668,14051 -279775,CCCn1c(=N)n(CC(O)c2ccco2)c2ccccc21,0,0.4552596,4301 -279785,CC(O)/C=C/c1cccc[n+]1C,0,0.41455817,5202 -279790,O=c1[nH]c(=S)[nH]nc1Cc1ccccc1,0,0.16233435,16623 -279800,CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,0,0.36323854,6555 -279802,C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1,0,0.28822932,9206 -279837,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1,1,0.93397534,28 -279846,COc1ccccc1N1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1,0,0.31698182,8073 -279851,COc1ccc2c(c1)c(C(=O)O)c(C)n2CC(C)C,0,0.1561313,17092 -279873,N#CCCn1c(Cl)nc2ccccc21,0,0.32655656,7743 -279875,C=CCn1c(SCCCCCC)nc(O)cc1=O,0,0.19313839,14444 -279899,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCOCC1,0,0.19249721,14494 -279914,Cc1cc(=O)[nH]c(SCC(=O)c2ccccc2)c1C#N,0,0.31565875,8131 -279916,C=CCOc1ccccc1/C=N/O,0,0.36090186,6623 -279997,CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24069078,11451 -279999,COc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.22732502,12183 -280053,CC1=CC=CN2CC(O)CN=C12,0,0.14503418,17969 -280076,O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O,0,0.05426693,23263 -280087,O=C(c1n[nH]c(=O)c2ccccc12)N1CCOCC1,0,0.05449786,23258 -280138,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.23870872,11544 -280148,Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F,0,0.38257998,6001 -280164,CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,0,0.27171922,9948 -280174,Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1Br,0,0.34211907,7222 -280185,CCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.49589938,3524 -280186,O=C1NC(=S)SC1=C1CCCCCC1,0,0.23703656,11633 -280198,O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccco1,0,0.25526178,10734 -280199,CCCCn1c(O)c(C=NCCCN(C)C)c(=O)[nH]c1=O,0,0.23228611,11915 -280207,O=c1/c(=C/c2ccccn2)sc2n1CN(c1ccccc1)CN=2,0,0.44539994,4500 -280226,Cc1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1,0,0.21537128,12923 -280246,Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.20384036,13655 -280247,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1,0,0.5184198,3161 -280275,O=S(=O)(NCc1cccnc1)c1cccc2nsnc12,0,0.20919803,13289 -280291,O=C(Nc1nccs1)NC(C(F)(F)F)C(F)(F)F,0,0.25766644,10608 -280302,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2C)c1,0,0.7064982,1019 -280319,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(F)cc1,0,0.42996126,4835 -280338,Cc1ccc(-c2ccc(/C=N/c3ncn[nH]3)o2)cc1Cl,0,0.65661854,1491 -280341,C=CCn1c(O)c(C=NCCN(C)C)c(=O)[nH]c1=O,0,0.27217042,9925 -280343,C/C(=N\O)C(C)/[N+]([O-])=C/c1nc(C)c(C)n1O,0,0.31627688,8101 -280356,CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.15431228,17242 -280360,CC1N(O)C(c2ccc(Cl)cc2Cl)N(O)C1(C)C,0,0.32649776,7747 -280377,CN(C)CCN=Cc1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.1618841,16651 -280382,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCCCC1,0,0.15513225,17173 -280385,Nc1nonc1-c1noc(-c2ccccc2)n1,0,0.25730494,10634 -280393,COc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1,0,0.1415424,18226 -280396,Nn1c(-c2ccco2)n[nH]c1=S,0,0.16792147,16189 -280402,Cc1cc(C(=O)OCCO)c(C#N)c(N)n1,0,0.26926723,10063 -280410,O=C1[C@@H]2[C@H](C(=O)N1n1cnnc1)[C@H]1C=C[C@@H]2C1,0,0.12750739,19264 -280416,CCCCCCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.26752618,10139 -280432,Clc1ccc(NC2=NCCCCC2)cc1,0,0.36164823,6594 -280435,CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N,0,0.8096405,370 -280438,COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.10455601,20945 -280459,COC(=O)c1c(C#N)c(N)nc2c1CCCC2,0,0.53790325,2873 -280462,COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.19991739,13948 -280463,CN(C)CC#CCOCCOCCC#N,0,0.164229,16479 -280464,CCC(NC(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F,0,0.2080243,13359 -280502,O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1,0,0.30845016,8427 -280508,Cc1cc(C)nc(CC(N)=O)n1,0,0.1214171,19715 -280513,COC(=O)c1c(C#N)c(N)nc2c1CCC2,0,0.5365932,2894 -280528,CC(C)CCOc1ccc(Cl)cc1CN1CCOCC1,0,0.19103327,14578 -280549,COc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,1,0.6863006,1194 -280555,O=C(Oc1ccccc1)c1c(Cl)cccc1P(=O)(O)O,0,0.3029193,8647 -280567,Cc1cc(C)c(C#N)c(N2CCSCC2)n1,0,0.26881436,10088 -280579,COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC,0,0.3842907,5961 -280580,CC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,0,0.22391944,12392 -280583,COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1,0,0.37606338,6174 -280599,C#CCOC(=O)c1ccccc1C(=O)OCC#C,0,0.14679615,17851 -280603,Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2,0,0.8177962,322 -280622,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,1,0.42600548,4920 -280667,O=C(c1cccc2cccc(O)c12)N1CCCCC1,0,0.31510794,8152 -280709,O=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.20884502,13306 -280710,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1CCO,0,0.26714185,10154 -280715,O=C(NCCO)C1(c2ccccc2)CCCC1,0,0.15357658,17303 -280739,COC(=O)c1ccccc1NC(=O)c1sc(N)nc1C,0,0.23736322,11619 -280740,CC(C)C1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)CO1,0,0.37829915,6120 -280754,COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1,0,0.74413323,748 -280765,COc1ccc(C(CC(=O)O)NC(=O)OC(C)(C)C)cc1,0,0.07475154,22667 -280830,CCCOc1cc(CN2CCCCC2)cc(C(C)=O)c1,0,0.21435203,12991 -280858,CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,1,0.47048542,3974 -280860,CC(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.061792154,23112 -280863,COC(=O)c1ccc(OCC(O)CN(CCO)CCO)cc1,0,0.1886295,14759 -280877,COc1ccc(Cl)cc1N=Cc1c(O)cc(C)oc1=O,0,0.6116545,1977 -280887,COC(=O)CSc1nc(C)c(C(C)=O)cc1C#N,0,0.25031117,10969 -280902,COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O,0,0.7432457,753 -280906,CCSc1nnc(C)n1-c1ccc(C(=O)O)cc1,0,0.0885329,22003 -280913,CCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1,0,0.26322588,10348 -280914,CN(C)S(=O)(=O)NC(c1ccccc1)c1ccccc1,0,0.2960645,8897 -280928,CCCOc1ccc(N2C(=O)CC(N(CCC)C(=O)CCC(=O)O)C2=O)cc1,0,0.103877395,20987 -280945,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC,0,0.16221109,16632 -280948,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.75876564,659 -280949,N#Cc1nc(-c2ccccc2)oc1N1CCCCC1,0,0.31391066,8201 -280957,CCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C,0,0.21927644,12665 -280962,S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1,0,0.34791234,7027 -280970,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.52050406,3130 -280978,Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)O)n2C)c1,0,0.21585974,12892 -280985,Cn1nccc1C(=O)Nc1ccccc1C(=O)O,0,0.07139767,22804 -281001,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCC(C)CC1,0,0.21339189,13049 -281020,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1OCC,0,0.51654583,3181 -281030,CCOC(=O)CC(=O)CSc1nnc2sc3ccccc3n12,0,0.1712491,15937 -281031,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O,0,0.17033836,15999 -281051,CCCOc1ccc(C(C)=O)cc1CSCCC#N,0,0.19869608,14029 -281101,CC1CN(C2CCN(C(=O)c3ccccc3Cl)CC2)CC(C)O1,0,0.13542345,18692 -281117,COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.10923279,20626 -281123,Cc1cccc(CN(C)C)c1OC(=O)N(C)C,0,0.17435415,15715 -281166,CCCCc1c(O)nc(SCCN(C)C)n(-c2ccccc2)c1=O,0,0.25121585,10924 -281176,COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2,0,0.44345883,4540 -281196,C=CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.7937961,459 -281210,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1,0,0.21808068,12755 -281223,CN(Cc1ccccc1)Cc1ccccc1OC(=O)N(C)C,0,0.25300545,10845 -281270,N#CCCN(C(=O)c1ccco1)c1ccccc1,0,0.15546954,17152 -281275,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.17465378,15685 -281282,COC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.29595962,8902 -281306,CCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.41343492,5226 -281307,COc1cccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.18865494,14754 -281321,CC(=O)Nc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.19547057,14278 -281350,COCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.40386838,5459 -281368,COC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1,0,0.14722183,17816 -281393,COCCNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.4620799,4133 -281423,CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(N1CCOCC1)C(F)(F)F,0,0.12008282,19820 -281424,CCOC(=O)C(CC(C)C)CP(=O)(O)CNC(=O)OCc1ccccc1,0,0.24278398,11332 -281429,CCCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O,0,0.15509765,17177 -281437,CN(C)CCCNS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.21772437,12773 -281452,O=C(Nc1cccc2nsnc12)c1ccc(F)cc1,0,0.37493795,6212 -281468,Clc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1,0,0.5379049,2872 -281482,Cc1ccc(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1,0,0.106187254,20831 -281488,O=C(NCc1ccccc1)NC(=O)c1ccccc1,0,0.20339392,13680 -281490,Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.66827226,1371 -281492,CCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O,0,0.15886563,16883 -281496,CN(C)c1oc(-c2cccs2)nc1C#N,0,0.34533724,7107 -281504,CCOC(=O)C(CC)(CCC(=O)Nc1nncs1)C(=O)OCC,0,0.13855653,18453 -281513,COc1ccc(-n2ncc3c(NCC(C)C)ncnc32)cc1,0,0.45430347,4317 -281523,O=S(=O)(c1ccccc1)N(CC(O)CN1CCCCC1)c1ccccc1,0,0.39207128,5763 -281541,CCCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1OC,0,0.36146438,6598 -281557,CC(=O)Nc1coc2ccc(Br)cc12,0,0.28419825,9386 -281562,O=C(/C=N/O)NCCCn1ccnc1,0,0.2178136,12768 -281567,Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C,0,0.46756375,4027 -281578,NC(=O)c1ccc(-n2nnnc2SCc2ccccc2)cc1,0,0.16328867,16554 -281584,Nc1cc(S(=O)(=O)C(F)(F)F)ccc1C(=O)O,0,0.12624311,19348 -281613,Cn1c(CN2CCOCC2)c(C#N)c2ccccc21,0,0.18796824,14802 -281634,Cc1ccc(OCC(=O)OC2CN3CCC2CC3)cc1,0,0.16793182,16187 -281636,c1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.3480508,7023 -281638,N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.053004317,23280 -281655,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.38897187,5844 -281663,COc1ccccc1OCc1nc(C#N)c(NCc2ccco2)o1,0,0.49931085,3451 -281675,O=S(=O)(O)c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.5321915,2965 -281681,CCOC(=O)CSCc1c(C#N)c2ccccc2n1C,0,0.27179033,9941 -281684,N#CC1=C(SCC(=O)c2ccc(Br)cc2)NC2=C(C(=O)CCC2)C1c1ccco1,1,0.88238347,108 -281685,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12,0,0.2835592,9417 -281690,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cc1,0,0.32847363,7674 -281697,COc1ccc(C(CC(=O)N2CCOCC2)C(C)C)cc1,0,0.10672166,20788 -281700,CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21,0,0.24619928,11168 -281722,Cn1c(CSc2ccccc2)c(C#N)c2ccccc21,0,0.5156264,3202 -281735,CN(CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1,0,0.28116348,9505 -281743,COc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,0,0.8455588,227 -281749,Cc1cc(C(=O)O)c(CSc2ncn[nH]2)o1,0,0.11432202,20269 -281764,COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1,0,0.2849913,9345 -281767,CCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1,0,0.5467303,2764 -281782,NC(=O)c1cc(-c2ccccc2)nc(Oc2ccccc2)n1,0,0.42047697,5057 -281815,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(F)cc2)no1,0,0.3157954,8125 -281822,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.65457374,1507 -281867,CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1,0,0.47641465,3872 -281871,Clc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.50286514,3387 -281884,CNC(=O)Nc1cccc(NC(=O)NC)n1,0,0.19257368,14488 -281896,CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1,0,0.69206566,1137 -281903,CC1=C(C(=O)OC(C)C)C(c2cccs2)N2C(=O)C(C)SC2=N1,0,0.267908,10124 -281963,CC(C)c1nc2n[nH]c(N)c2c2c1CCC2,0,0.57870257,2379 -282020,COc1cccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1,0,0.22184905,12512 -282024,CCSC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.24296923,11324 -282025,COc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1OC,0,0.3594209,6666 -282040,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,0,0.2859826,9301 -282055,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccccc1,0,0.1573235,17006 -282056,COc1ccc(C2NC3=C(CCC3)C3(C#N)C(OC)(OC)N=C(N)C23C#N)cc1,0,0.47542673,3889 -282060,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1,0,0.36144894,6600 -282085,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)cc1Cl,0,0.13693775,18585 -282094,CCOC(=O)CCNC(=O)c1ccccc1Br,0,0.15861154,16903 -282099,CCOc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1,0,0.68664753,1187 -282130,Cc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.26218966,10393 -282133,Cc1oc2nc(SCCCC(=O)NCCCO)nc(N)c2c1C,0,0.32184625,7914 -282138,O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1,0,0.12316353,19592 -282145,Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1,0,0.79328877,463 -282151,C=CCOc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.30439603,8586 -282184,Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2,0,0.17319565,15794 -282192,c1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1,0,0.115286306,20207 -282196,CCOc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,0,0.4437661,4536 -282207,CC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O,0,0.277795,9676 -282208,CCN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N,0,0.1111859,20486 -282209,COn1c(=S)[nH]c2ccccc2c1=O,0,0.19599384,14233 -282226,COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)c1,0,0.1853991,14987 -282238,COc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1OC,0,0.42098045,5040 -282266,CC(C)OCC(O)CN,0,0.21789287,12764 -282274,CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,1,0.8607322,177 -282311,CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.121472694,19708 -282326,COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.122279264,19645 -282342,C=CCn1c(O)c(C(CC)=Nc2ccccc2NC(=O)CC)c(=O)[nH]c1=O,0,0.16855119,16148 -282359,CCN(CC)C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.13761611,18528 -282362,CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1N,0,0.12194392,19670 -282382,CC1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC(C)O1,0,0.17676114,15545 -282401,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O,0,0.4881651,3673 -282408,COc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.112935446,20362 -282429,Cn1c(C(=O)O)cc2cc(F)ccc21,0,0.16406797,16497 -282440,O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12,0,0.6299788,1792 -282454,COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1,0,0.60023016,2105 -282508,Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cccs1,1,0.28973076,9134 -282514,Fc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1,0,0.21791601,12761 -282520,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)c(C)c1,0,0.33722496,7367 -282524,CCOC(=O)COn1c(SCC(=O)OCC)nc2ccccc2c1=O,0,0.09697118,21469 -282526,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,0,0.26787585,10125 -282545,Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.10023987,21261 -282564,CCc1nc(N)c(C#N)c(-c2cccnc2)c1C,0,0.5281637,3020 -282567,C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N,0,0.1532608,17323 -282571,Fc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.22175187,12520 -282572,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N,0,0.55778795,2617 -282582,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccc(Br)cc1,0,0.4377423,4656 -282607,COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1,0,0.20425811,13633 -282618,CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1,0,0.18911591,14718 -282623,Cc1[nH]nc2c1C(c1ccccn1)N(c1ccc(Br)cc1)C2=O,0,0.36262953,6570 -282634,Nc1ccc2c3c(cccc13)CC2,1,0.44689772,4469 -282635,COC(=O)CSc1nnc(-c2ccncc2)n1N,0,0.08253486,22304 -282645,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.12006956,19821 -282649,CCN(CC)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.092199035,21776 -282655,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2)cc1,0,0.2804208,9539 -282659,COc1ccc(CC2C(=O)NC(=O)NC2=O)c(OC)c1,0,0.22088271,12576 -282660,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCOCC1,0,0.1632328,16561 -282682,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.23884623,11537 -282697,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2,0,0.7201736,920 -282705,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.29158565,9061 -282713,Cn1c(SCc2cccc(F)c2)nnc1-c1ccccn1,0,0.17034411,15998 -282716,CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12,0,0.4950697,3543 -282731,c1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1,0,0.39905939,5562 -282737,COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC,0,0.39835075,5582 -282741,CC(=NCc1cccnc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.11005023,20559 -282754,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1,1,0.4056951,5409 -282770,CC1CCC/C(=C\Nc2ccc(O)cc2)C1=O,0,0.52481014,3069 -282776,CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1,0,0.13877866,18435 -282787,Cc1cccc(OC(C)C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1C,0,0.15305986,17338 -282791,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1,0,0.1422017,18174 -282796,CSc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,0,0.8111961,361 -282797,COc1ccc(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.16356432,16533 -282806,Cc1ccccc1CSc1nnc(-c2cccnc2)n1N,0,0.15596458,17111 -282819,CCN(CC)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.091010064,21848 -282820,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccncc3)C2C1=O,0,0.36778957,6424 -282821,C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.17734604,15501 -282822,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1OC,0,0.4276221,4891 -282855,NCCCCCc1nnc(SCc2ccccc2Cl)o1,0,0.30628484,8513 -282859,CN(C)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.07504344,22649 -282860,Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1,0,0.2005466,13895 -282868,CCC(=NCC1CCCO1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16767871,16209 -282871,CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1,0,0.18575267,14961 -282874,Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cnccn1,0,0.15959202,16829 -282896,Cn1c[n+](C)cc1/C=N/O,0,0.2399416,11486 -282907,COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.54803324,2741 -282920,Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1F,0,0.13583626,18660 -282926,CN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.22716354,12194 -282945,Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,0,0.25495166,10749 -282956,O=C(O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.1462988,17888 -282964,N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1,0,0.54002047,2840 -282986,CCOC(=O)Oc1ccc2oc(C)c(C(=O)OCCOC)c2c1,0,0.3361857,7413 -282987,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(C)C,0,0.3102333,8360 -282996,COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)cc1,0,0.15388435,17279 -283050,Nn1c(SCc2cccc3ccccc23)nnc1-c1ccco1,0,0.32030898,7971 -283053,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1,0,0.35281423,6869 -283064,COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC,0,0.40118966,5514 -283076,CCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1,0,0.18181182,15203 -283084,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cnccn1,0,0.31474918,8166 -283089,COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12,0,0.5915879,2225 -283107,COC(=O)[C@H](CCSC)NC(=O)NCCC1=CCCCC1,0,0.07795309,22506 -283128,NC(=O)COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1,0,0.16509728,16401 -283132,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.38797966,5872 -283150,CCOC(=O)c1cc2cc(F)ccc2nc1C,0,0.35073847,6943 -283164,O=C(O)C1C2C=CC3(CN(c4cccc(C(F)(F)F)c4)C(=O)C13)O2,0,0.22830667,12124 -283182,COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1,0,0.13143362,18998 -283199,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1,0,0.81016487,365 -283212,CCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21,0,0.16556965,16367 -283228,COC(=O)[C@@H](NC(=O)Nc1ccc(OC)cc1)C(C)C,0,0.16417252,16483 -283249,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCC1CCCO1,0,0.22489141,12338 -283252,CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.17573042,15615 -283258,CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)(C)C,0,0.15638827,17075 -283278,CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)O,0,0.1393024,18395 -283282,CCOCCCNC(=O)N[C@@H](C)C(=O)OC,0,0.07832755,22487 -283315,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2OC)c(O)c1,1,0.7372721,788 -283338,CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,1,0.7645963,623 -283341,CC(=O)OCCN(Cc1ccccc1)Cc1ccc2c(c1)OCO2,0,0.23633893,11674 -283352,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.3208244,7956 -283361,C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.14172618,18212 -283388,CCOC(=O)CCn1c(CC(=O)OCC)nc2ccccc21,0,0.15016088,17565 -283399,COc1ccccc1C1C2CCCCC2(O)CCN1CC(=O)Nc1ccccc1,0,0.25049725,10957 -283407,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCOCC1,0,0.66578597,1390 -283424,CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O,0,0.12189805,19673 -283430,Cc1nc(SCCO)c2oc3ccccc3c2n1,0,0.5890397,2253 -283441,CCCCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.16983253,16044 -283450,CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C,0,0.07811479,22497 -283467,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)C)cc1,0,0.15825872,16926 -283470,Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.0609896,23137 -283476,CC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1,0,0.18079369,15277 -283478,CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.1091223,20632 -283504,CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1,1,0.65314806,1522 -283521,NC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.78538865,512 -283526,CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1C2c1ccccc1,0,0.4103179,5288 -283531,C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.68675804,1185 -283561,CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCn3ccnc3)c(=N)c1C2c1ccccc1,0,0.45262042,4358 -283589,O=C(c1ccccc1F)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.12573253,19388 -283599,Cc1cccc2cc(COC(=O)C(C)C)c(=O)[nH]c12,0,0.14663127,17865 -283652,COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14477575,17985 -283653,Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.647714,1591 -283658,CCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1OCC,0,0.20814161,13351 -283659,COn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.119576946,19858 -283664,COC(=O)[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.15124723,17487 -283666,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2OC)c1C,0,0.10360211,21006 -283668,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1,0,0.13161133,18982 -283671,Cn1c(=O)c2c(-c3ccccc3)n(Cc3cccnc3)cc2n(C)c1=O,0,0.3246709,7815 -283683,CN1CCc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)C1,0,0.3372033,7368 -283696,CC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O,0,0.13578244,18663 -283697,CSCC[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O,0,0.06442609,23043 -283698,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)ccc2OC)c1C,0,0.109884016,20572 -283712,COc1cccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)c1,0,0.45735312,4240 -283734,N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCCC1,0,0.6601487,1449 -283743,O=C(c1ccco1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.26882234,10086 -283750,Nc1ccn(-c2ccc(Cl)cc2)c(=O)c1,0,0.38925034,5836 -283753,Cc1nc(SCC(=O)Nc2ccccc2)c2oc3ccccc3c2n1,1,0.78843737,491 -283760,O=C(CN1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12,0,0.22644043,12252 -283772,Cc1cccc2cc(COC(=O)c3ccccn3)c(=O)[nH]c12,0,0.18378186,15070 -283776,CC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.24522753,11217 -283788,O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1,0,0.6453969,1616 -283791,CCc1nc(N(CC)CC)c2oc3ccccc3c2n1,0,0.7001076,1067 -283814,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.12826002,19210 -283831,Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O,0,0.3598631,6654 -283838,O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.8409029,240 -283870,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccnc2)cc1,0,0.094946854,21595 -283875,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1,0,0.09486514,21601 -283880,O=C(c1ccc(=O)oc1)N1CCCc2ccccc21,0,0.21844919,12735 -283912,Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3,0,0.16950864,16081 -283939,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCCN2CCOCC2)cc1,0,0.30365044,8619 -283940,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.27767864,9682 -283947,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1,0,0.06421996,23047 -283954,COc1ccc(C2C(CC(=O)O)=C(O)C(=O)N2c2ccccc2)cc1,0,0.20996653,13249 -283965,COc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.69583625,1093 -283977,COC(=O)[C@H](C)NC(=O)NCc1ccccc1F,0,0.09991066,21276 -283985,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1,0,0.12692162,19306 -283991,CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1,0,0.47339487,3922 -283995,COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC,0,0.2977786,8828 -283999,CCOc1ccc(NC(=O)CC2CC(C)(C)OC2=O)cc1,0,0.13312452,18871 -284012,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.28001797,9565 -284049,COc1ccccc1Nc1ncc(C(C)=O)c(C)n1,0,0.31924424,8006 -284065,COc1ccc2c(C(=O)CN3CC(C)OC(C)C3)c[nH]c2c1,0,0.24418186,11276 -284071,Cn1c(=O)c2c(-c3ccccc3)n(N3CCOCC3)cc2n(C)c1=O,0,0.25970805,10510 -284072,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.14847039,17716 -284135,CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.47208124,3944 -284148,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.57090575,2467 -284151,OCCSc1ncnc2c1oc1ccccc12,0,0.4665665,4048 -284156,Cn1c(SCc2ccccc2)nnc1-c1ccncc1,0,0.14648452,17875 -284157,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(O)c(OC)c2)cc1,0,0.22168733,12523 -284162,CCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1,0,0.35041976,6958 -284186,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,1,0.7489644,709 -284195,CSCC[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O,0,0.1097425,20585 -284201,CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N,0,0.39796072,5594 -284203,CCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.2203494,12607 -284207,CCCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1,0,0.23779665,11592 -284210,N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2,0,0.7675695,603 -284212,CCOC(=O)c1cnc(=O)[nH]c1C,0,0.1590285,16874 -284248,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccccn1,0,0.26978275,10035 -284265,Cc1ccc2[nH]c(=O)c(COC(=O)c3ccccn3)cc2c1,0,0.21025157,13232 -284288,C=CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1,0,0.1597073,16819 -284310,COC(=O)c1ccccc1NC(=O)N1CSC[C@H]1C(=O)OC,0,0.1422023,18173 -284330,CCCCCCN1Cc2ccccc2C1,0,0.45445004,4313 -284360,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.20092586,13869 -284370,COCCN1CN=C(Nc2nc3ccccc3s2)NC1,0,0.25584286,10705 -284375,CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12,0,0.47469345,3898 -284399,c1ccc2c(CNCCN3CCOCC3)cccc2c1,0,0.20617035,13487 -284405,CN(C)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1,0,0.31378305,8209 -284430,COC(=O)Nc1nnc(-c2ccccc2Cl)s1,0,0.19779125,14090 -284443,CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC)s1,0,0.15686965,17039 -284460,c1coc(-c2ncc[nH]2)c1,0,0.22838613,12119 -284472,Cc1nn(C)cc1C(N)=O,0,0.124694,19471 -284489,O=P(O)(O)COc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.31784165,8052 -284490,CCOCCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.38265607,5997 -284498,COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1,0,0.33486843,7454 -284499,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.31309488,8239 -284500,Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1,1,0.7065037,1018 -284560,CC1(C)CC(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2C1,0,0.2048349,13587 -284587,Cc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCCC2)n1,0,0.33669543,7388 -284589,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl,0,0.23263547,11897 -284592,O=C(CCc1nc(-c2ccccc2)no1)N1CCCC1,0,0.13222976,18931 -284597,CCOC(=O)N1CCN(S(=O)(=O)N(C)C)CC1,0,0.07060045,22836 -284612,COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1,0,0.4368759,4672 -284613,Cc1ccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)cc1,0,0.1538064,17283 -284624,Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1Cl,0,0.3067761,8489 -284625,Cc1cccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1C,0,0.13891403,18419 -284635,Cc1cccc(OCC(O)Cn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.104590945,20942 -284649,CC(C(=O)c1ccccc1)n1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.21097858,13180 -284688,CCN(CC)CCN=Cc1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.12497572,19451 -284704,Cc1ccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c(C)c1,0,0.6679643,1376 -284708,Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.22926892,12080 -284724,COc1ccc(CC2S/C(=C(\C#N)C(=O)NCc3ccco3)N(c3ccc(C)cc3)C2=O)cc1,0,0.46517032,4072 -284732,COc1ccc(OCc2nn3c(-c4cccc(OC)c4)nnc3s2)cc1,0,0.3078883,8447 -284735,CC1CC(=O)c2cnc(NCc3ccco3)nc2C1,0,0.31982997,7987 -284736,O=C(NCCc1ccccc1F)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.17176409,15901 -284768,CCc1ccccc1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.11644748,20111 -284784,CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1,0,0.16431192,16472 -284798,COc1cc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC,0,0.5626424,2572 -284804,CCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1,0,0.415441,5180 -284816,Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.36167482,6592 -284833,Cc1cc(C)cc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1,0,0.70410407,1036 -284843,Clc1ccccc1C1=Nn2c(nnc2-c2ccncc2)SC1,0,0.34548858,7102 -284867,O=C(CCCc1nc(-c2ccccc2)no1)N1CCOCC1,0,0.07894359,22460 -284879,Cc1cc(N2CCC(C)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.6463844,1607 -284889,Cc1ccc(NC(=O)C2CC(=O)NC(N3CCc4ccccc43)=N2)cc1,0,0.36689642,6456 -284893,COc1ccc(OC)c(C(=O)CSc2nc3ncccc3[nH]2)c1,0,0.3686577,6400 -284895,COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C,0,0.41865346,5106 -284901,Cn1c(NC(=O)c2ccco2)c(-c2ccccc2)c(=O)c2ccccc21,0,0.4959314,3523 -284908,CCCc1nnc(NC(=O)c2cccc(OC)c2)s1,0,0.15008515,17576 -284911,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1,0,0.3570633,6731 -284915,O=C(O)CCc1nc(-c2ccccc2)no1,0,0.113276854,20330 -284935,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cl,0,0.31862,8026 -284969,CC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,0,0.23297329,11878 -284972,COc1ccccc1-c1nnc2sc(COc3ccc(F)cc3)nn12,0,0.39666927,5624 -285002,Cc1cc(C)c(N2C(=NC(=O)CCCC(=O)O)SC3CS(=O)(=O)CC32)c(C)c1,0,0.20334479,13682 -285015,O=C(CCc1nc(-c2ccccc2)no1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.43631446,4683 -285017,COCCn1c(-c2ccccc2)nc2oc3ccccc3c(=O)c2c1=O,0,0.37107608,6317 -285022,O=C(O)CCc1nc(-c2ccc(Cl)cc2)no1,0,0.14297146,18117 -285027,CCCCn1c(CN2CCN(CCO)CC2)nc2ccccc21,0,0.20418964,13637 -285053,CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3,0,0.68515426,1202 -285058,CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O,0,0.13337341,18850 -285070,CCCOC(=O)C1[C@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3,0,0.14462662,17995 -285073,COc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1,0,0.11357026,20316 -285105,COC(=O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1,0,0.35004017,6972 -285119,COc1ccc(C2=NOC(COc3ccccc3NC(C)=O)C2)cc1OC,0,0.42319065,4984 -285132,CCOc1cc(-c2noc(CCCC(N)=O)n2)cc(Br)c1OC,0,0.23350975,11832 -285149,O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1,0,0.56368756,2558 -285201,O=P1(Nc2ccccn2)COc2ccccc2OC1,0,0.33477935,7459 -285202,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2,0,0.2824295,9462 -285203,COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.45300213,4347 -285206,CC(C)Cc1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.6208123,1880 -285217,Cc1cc(OCc2nn[nH]n2)c2c(C)c(CC(=O)O)c(=O)oc2c1,0,0.15244596,17390 -285224,O=c1cc(-c2ccccc2)nc(N2CCCCC2)[nH]1,0,0.37239802,6285 -285232,CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.29681617,8861 -285235,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.5259692,3047 -285249,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.273411,9869 -285298,Cc1[nH]n2c(=O)c(C#N)c(-c3ccccc3)nc2c1-c1ccccc1,0,0.72436255,889 -285301,COc1cc(CNc2ncn[nH]2)cc(Br)c1OC,0,0.31539464,8141 -285304,CC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.18074922,15280 -285309,CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.103063256,21047 -285330,CCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.24447851,11256 -285334,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.22726361,12190 -285351,Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.07620339,22595 -285364,COc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1,0,0.4859253,3721 -285416,Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.06350346,23072 -285420,CCOc1cc(-c2noc(-c3cccnc3)n2)ccc1OC,0,0.24191584,11381 -285452,COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1,1,0.7147787,955 -285491,COc1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1,0,0.44116542,4579 -285495,CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.37336913,6252 -285501,COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1OC,0,0.52305526,3092 -285516,Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.7280867,854 -285540,COC(=O)Cc1c(C)nc2nc[nH]n2c1=O,0,0.11354198,20319 -285583,Cc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3,0,0.3365392,7396 -285588,O=C(CC1SCCNC1=O)Nc1cccc(C(F)(F)F)c1,0,0.14061514,18300 -285593,CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.6821874,1226 -285631,Cc1ccc(S(=O)(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.30047858,8738 -285653,CCCC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)n2ncnc2N1,0,0.21256687,13100 -285662,O=P1(Nc2ccc(Br)cn2)COc2ccccc2OC1,0,0.49817362,3473 -285666,CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1,0,0.25168765,10899 -285671,COc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1OC,0,0.43150365,4797 -285688,COc1ccc(OC)c(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1,0,0.3375751,7356 -285694,CN1CCN(Cc2nc3ccccc3n2C)CC1,0,0.16850919,16150 -285696,CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32,0,0.58198327,2345 -285702,COCc1cc(=O)n2[nH]c(C)nc2n1,0,0.0955189,21554 -285737,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.13813035,18482 -285739,Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3,0,0.7246285,885 -285749,Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.23146841,11968 -285770,O=C(O)c1ccc2cc[nH]c2c1,0,0.14974847,17605 -285776,COc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.09223971,21772 -285784,C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O,0,0.3196918,7995 -285793,COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.5833986,2328 -285816,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)c(OC)c1,0,0.415535,5177 -285821,CCOC(=O)c1cnc(NCc2ccccc2)nc1C,0,0.26157695,10419 -285823,COC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.18561617,14974 -285826,OCCNc1ncnc2c1ncn2Cc1ccccc1,0,0.34489915,7122 -285831,CSCCC1NC2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.3927429,5744 -285839,COc1cc(OC)c(OC)cc1CNCCNC(=O)c1nonc1N,0,0.2715271,9957 -285843,Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(c1ccccc1)C2,0,0.62591624,1831 -285856,CCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13566615,18675 -285860,N#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1,0,0.14854732,17713 -285868,Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.064381324,23044 -285874,CS(=O)(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.20535663,13553 -285882,Cc1ccc(-c2noc(CCC(N)=O)n2)cc1,0,0.12356986,19561 -285902,Cc1ccc(NC2=NC(c3ccc(O)cc3)n3c(nc(C)cc3=O)N2)cc1,0,0.6137271,1951 -285929,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccnc1,0,0.16453807,16451 -285936,CCNC(=O)NCCc1c[nH]c2ccc(Cl)cc12,0,0.19925582,13989 -285962,COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccs2)c1,0,0.3504633,6954 -285967,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0,0.3761373,6173 -285977,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC,1,0.7941265,457 -285983,CCCCCC1=C(C(=O)OC)C(C(=O)OCC)N(S(=O)(=O)C(F)(F)F)c2ccccc21,0,0.30301884,8644 -286000,CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC,0,0.3175984,8058 -286013,COc1ccc(C2CC(=O)Oc3cc(OC)ccc32)cc1,0,0.58574885,2306 -286026,Cc1cc2c(c(C)c1Cl)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.65213305,1539 -286032,COc1cc(OC)c2c(c1)OC(=O)CC2c1ccc2c(c1)OCO2,0,0.38366142,5971 -286038,C=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1OC,0,0.45638967,4270 -286072,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1,0,0.33285043,7527 -286096,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1,0,0.64696455,1599 -286126,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1,1,0.938197,24 -286130,Nc1ccc2cc3ccccc3cc2c1,0,0.64203864,1650 -286132,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,0,0.8177513,323 -286143,COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.23668963,11653 -286157,CCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OC)c3)n2)cc1,0,0.2649812,10262 -286166,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.3757958,6185 -286177,Cc1ccc(C(=O)NC(Cc2ccc(C(C)(C)C)cc2)C(=O)O)cc1,0,0.41876996,5101 -286180,Cc1ccc(C(=O)NC(Cc2cccc(C(F)(F)F)c2)C(=O)O)cc1,0,0.28671905,9281 -286182,Cc1cc(C([O-])=C(C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1,0,0.5274818,3033 -286191,Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCC2)cc1,0,0.15843914,16918 -286206,COc1ccc(-c2ccc(OC)c(OC)c2OC)c(OC)c1OC,0,0.73713356,789 -286239,COC1OC2COC(c3ccccc3)OC2C(OC(C)=O)C1OC(C)=O,0,0.24783254,11086 -286267,Nc1cccc(C(=O)c2ccccc2C(=O)O)c1,0,0.17372063,15758 -286308,O=C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,0,0.2393754,11516 -286333,CCCC1(C)C(C#N)C(=O)NC(=O)C1C#N,0,0.23977193,11495 -286341,CC(=O)N1c2ccc(C)cc2Sc2c1ccc1ccccc21,1,0.8030976,408 -286366,C=CCOC1COC2C(OCC=C)COC12,0,0.35592294,6769 -286376,COc1cc2c(O)cc(C(=O)O)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC,0,0.45688492,4254 -286386,COc1cc[n+]([O-])cc1[N+](=O)[O-],0,0.1896961,14682 -286389,Cc1ncc(NS(=O)(=O)c2ccc(N)cc2)nc1C,0,0.29697698,8857 -286395,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCc1ccco1,0,0.11569993,20168 -286412,CC1(C)OC2OC3C(CN)OC(c4ccccc4)OC3C2O1,0,0.37900847,6095 -286422,Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1,0,0.65023774,1563 -286476,CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,0,0.29759303,8837 -286479,O=[N+]([O-])c1ccc(NN=Cc2ccccc2)nc1,0,0.3699052,6359 -286481,CC(C)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,1,0.75968325,653 -286487,Nc1cc(SCc2ccc(Cl)cc2Cl)ncn1,0,0.5379652,2870 -286493,NC(=O)C1(Nc2ccc(Br)cc2)CCCC1,0,0.17013764,16019 -286504,Nc1nccc(SCc2ccc(Cl)cc2Cl)n1,0,0.4862625,3716 -286514,CCCCn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)nc(N)nc21,0,0.52603,3046 -286518,CCC1CN1P(=O)(Oc1ccc(Cl)cc1)N1CC1CC,0,0.22571751,12293 -286519,CC1CN1P(=O)(Oc1ccccc1)N1CC1C,0,0.17647159,15560 -286577,O=C(Nc1ccccc1)OCCc1ccccn1,0,0.20276302,13733 -286603,CCC1(CC)CNC(=O)NC1=O,0,0.14948307,17628 -286646,N#CC(C#N)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.68586165,1197 -286663,COc1cc(N=Nc2ccc(C(=O)N(C)C)cc2)c(C)cc1N,0,0.55045366,2707 -286674,Cc1nc2[nH]c(=S)[nH]c(=O)c2nc1C,0,0.35074356,6942 -286685,CC(=O)N(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,0,0.6899353,1153 -286736,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC,0,0.24488036,11236 -286741,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.5909458,2231 -286744,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.13512523,18724 -286771,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.8291041,277 -286777,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.0919713,21790 -286778,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.12869851,19186 -286780,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.14277795,18132 -286791,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1909339,14588 -286792,Cc1cc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)no1,0,0.07664967,22572 -286807,CCCN1/C(=C(\C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21,0,0.6018904,2080 -286845,COc1cc(OC)cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1,0,0.28689697,9271 -286855,COc1cc(C(=O)O/N=C2\CCCc3c2ccc(OC)c3[N+](=O)[O-])cc(OC)c1OC,0,0.66908413,1359 -286874,CCNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.18081781,15276 -286883,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1,0,0.2757596,9771 -286895,Cc1ccc2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1,0,0.46158463,4144 -286907,COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1,0,0.20009798,13939 -287000,CCCCCCCCCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1OCc1ccccc1,0,0.25844696,10566 -287033,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C)cc1,0,0.1449955,17971 -287055,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1,0,0.28573725,9315 -287060,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(F)c(Cl)c1,0,0.25578746,10707 -287063,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1CCc1ccccc1,0,0.3792563,6088 -287064,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1,0,0.41109088,5272 -287065,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1CCc1ccccc1,0,0.39966542,5554 -287069,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.2855368,9320 -287090,COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.07375464,22702 -287096,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.088062406,22028 -287110,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.11821084,19965 -287115,COCCCNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.098929435,21347 -287119,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.08475207,22212 -287127,COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.0907944,21864 -287168,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15332557,17318 -287179,CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1,0,0.68954897,1156 -287187,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.33195147,7560 -287214,CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1,0,0.59176797,2221 -287219,CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1,0,0.1137718,20304 -287230,CCn1c(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(=O)c2ccccc21,0,0.20206517,13777 -287262,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.10301273,21054 -287305,COc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC,0,0.13344617,18847 -287326,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)C1,0,0.38486266,5943 -287380,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.7109285,982 -287407,CCOC(=O)/C(C#N)=C1/SC(CCO)C(=O)N1c1ccccc1,0,0.23490068,11766 -287449,COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O,0,0.30156973,8699 -287464,COC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br,0,0.2530865,10843 -287470,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1ccc(C(C)(C)C)cc1,0,0.49114126,3622 -287479,CCCCNS(=O)(=O)CCNCc1ccccc1OC,0,0.16278799,16592 -287505,CCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.19831088,14058 -287517,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.21891877,12697 -287535,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.6595036,1455 -287568,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,0,0.13685958,18588 -287571,CCCCCCC(=O)N(O)C1CC(=O)N(Cc2ccccc2)C1=O,0,0.1910834,14574 -287581,COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1,0,0.47394603,3909 -287612,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC(C)O1,0,0.17795976,15468 -287624,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1,0,0.3770611,6153 -287632,COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1,0,0.5143172,3226 -287635,COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21,0,0.6707377,1345 -287638,CC(C)c1nc2oc3c(N4CCNCC4)ncnc3c2c2c1CCC2,0,0.7191482,928 -287643,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(Cl)cc2)n1,0,0.30087015,8727 -287684,CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.31532148,8145 -287695,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(F)c4)CC3)n2)cc1,0,0.3290655,7645 -287715,CCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1,0,0.7538713,683 -287726,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.19656453,14188 -287728,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.2649138,10264 -287731,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.17980687,15346 -287768,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.49295968,3586 -287787,COc1cc(N=Nc2ccc(C)cc2S(N)(=O)=O)c(C)cc1N,0,0.6021456,2076 -287795,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.15769848,16969 -287799,COC(=O)[C@@]1(C)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SC)N21,0,0.06387492,23063 -287813,COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21,0,0.19550192,14275 -287819,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21,0,0.12379961,19539 -287821,CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21,0,0.075493336,22625 -287825,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.102366515,21102 -287826,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(Cl)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O,0,0.12991011,19109 -287846,CCN1C(=O)[C@H]2[C@H]3CN=C(SCC4CC4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.103955455,20984 -287849,CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C(=O)OC)cc4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O,0,0.17253141,15846 -287852,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21,0,0.24501672,11226 -287856,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC,0,0.20154205,13811 -287868,Cc1nc2c(o1)CCc1ccccc1C2N1CCN(C)CC1,0,0.34343976,7178 -287874,c1ccc(CCC2=NCCn3cccc32)cc1,0,0.17342447,15779 -287900,CC(=O)Nc1ccc2c(c1)C(=Nc1ccccc1)c1ccccc1-2,0,0.79835474,440 -287912,Cc1cc(C([O-])=C(C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1,0,0.6633162,1416 -287957,O=S(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.5001443,3427 -287966,CCOC(=O)C1=NNC(=O)C1,0,0.14966851,17613 -287976,C/C(=N/Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.73251337,825 -288002,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C,0,0.20908846,13293 -288027,Cc1ccc(-c2csc(C(C#N)=C(O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1,0,0.4643111,4090 -288031,Cc1c(N)cc2c(c1N)C(C)(C)CC2(C)C,0,0.5098594,3280 -288035,CCC1(CC)COP(=O)(OCC(Cl)CCl)OC1,0,0.3143847,8184 -288043,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(=O)CC12C,0,0.26701054,10160 -288062,O=c1[nH]nnc2cc(Cl)ccc12,0,0.19175339,14540 -288069,NC(=S)c1ccc[n+]([O-])c1,0,0.14132226,18244 -288070,CC(=O)Nc1ccc2c(c1)C(=Nc1ccc(C)cc1)c1ccccc1-2,0,0.8046755,397 -288137,CC1(C)CCCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1,0,0.24077559,11447 -288163,Clc1ccc(CNc2ncnc3[nH]ncc23)c(Cl)c1,0,0.6948854,1105 -288166,COc1cccc(C(c2cccc(OC)c2)c2ccccc2C(=O)O)c1,0,0.38949072,5830 -288171,O=C(CCSCCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1,0,0.33261713,7537 -288177,COc1ccc2nc3ccccc3[n+]([O-])c2c1,0,0.5475685,2751 -288194,CN1/C(=C/C(=O)COC(=O)C2COc3ccccc3O2)C(C)(C)c2ccccc21,0,0.5108785,3265 -288202,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.32997522,7618 -288215,O=C(O)C1(C(=O)O)CCCC1,0,0.15682054,17042 -288223,CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2519086,10888 -288224,O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc3c(c2)OCO3)cc1,0,0.34647536,7078 -288226,Nc1ccc(S(=O)(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])cc1,0,0.5164572,3184 -288229,CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1,0,0.3476497,7036 -288237,O=C(NC1(C(=O)O)CCCC1)c1ccccc1,0,0.14791864,17763 -288265,CCC(CC)C(=O)Oc1c(C(=O)N(C)C)cccc1-c1ccccc1,0,0.3190072,8016 -288284,C=CCOC(=O)c1ccccc1C(=O)OCC1CO1,0,0.18735054,14851 -288288,O=c1cc(Br)c(O)c(Br)cc1Br,0,0.48936725,3654 -288303,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccc2c(c1)CCC2,0,0.45397326,4332 -288313,O=c1[nH]c(=O)c2[nH]c(=S)[nH]c2[nH]1,0,0.22634728,12256 -288328,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1,0,0.29295433,9005 -288363,COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)[nH]c3ccccc23)cc1,1,0.8769857,125 -288376,CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O,0,0.14475265,17986 -288383,COc1ccc(OC)c(C(=O)C(=O)c2cc(OC)ccc2OC)c1,0,0.37017953,6345 -288437,O=C(CCCCC(=O)c1ccccc1)c1ccccc1,0,0.311695,8296 -288442,COC(=O)C1OCOC2C(C(=O)OC)OCOC12,0,0.1436645,18065 -288465,Clc1ccc(C=Cc2ccccn2)c(Cl)c1,0,0.8471804,224 -288466,Cc1ccccc1-c1csc(N)n1,0,0.3534143,6860 -288477,O=C(Nc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1)c1ccccc1,0,0.33207875,7553 -288483,CC1(CCc2ccccc2)NC(=O)NC1=O,0,0.19356422,14423 -288488,CC(=NNC(=O)CSCC(=O)NN=C(C)c1ccccc1)c1ccccc1,0,0.19305202,14448 -288512,O=C(O)c1cc2cc(S(=O)(=O)O)ccc2cc1O,0,0.16115817,16705 -288515,N#CC(CCc1ccccc1[N+](=O)[O-])(CCc1ccccc1[N+](=O)[O-])C(N)=O,0,0.3087216,8412 -288568,COc1ccc(C=C2SC(=O)NC2=O)cc1OC,0,0.47746643,3857 -288579,O=C1NC(=S)SC1=Cc1ccc(F)cc1,0,0.72157264,909 -288601,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(Cl)cc2)c1,0,0.18822774,14780 -288603,N#CC(=C(O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)c1nc2ccccc2[nH]1,0,0.9220765,45 -288612,COc1ccc(Cc2ccccc2C(=O)O)cc1,0,0.1605978,16747 -288619,CSc1ncnc2[nH]ncc12,0,0.22655024,12239 -288628,CC(C)Nc1ncnc2[nH]ncc12,0,0.20657928,13458 -288632,Nc1ccc2nc(N)sc2c1,0,0.279689,9585 -288633,COc1ccc(N=Cc2ccccc2O)cc1,0,0.47053835,3973 -288638,O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O,0,0.16888657,16128 -288673,O=[N+]([O-])c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.34711882,7059 -288704,CCN(CC)CCNC(=O)C(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl,1,0.5903459,2237 -288708,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0,0.40526986,5421 -288719,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,0,0.39328837,5720 -288736,Cn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1,0,0.16124775,16699 -288741,CCOC(=O)/C(=C\c1ccc(N2CCC(c3ccccc3)=N2)cc1)C(C)=O,1,0.70789444,1005 -288753,CC12CCC(=O)C=C1C(O)CC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.26244766,10381 -288772,Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1,0,0.34760016,7038 -288788,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C,0,0.12565796,19396 -288795,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(/C)c3ccc(-n4ccnc4)cc3)c2)cc1,0,0.19835651,14053 -288824,CCC(=O)CN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br,0,0.20669909,13449 -288838,CC(C)(C)S(=O)(=O)N1C[C@H]2C(=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]1CCO,0,0.14729811,17810 -288840,CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@H]1CCO,0,0.15415502,17256 -288842,C=C(C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO)c1ccccc1,0,0.21895467,12693 -288847,CCOC(=O)c1cc2c(c(CCO)n1)[C@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.20799702,13362 -288854,C=C(C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO)c1ccccc1,0,0.21895467,12694 -288856,CCOC(=O)c1cc2c(c(-c3ccccc3)n1)[C@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.43234158,4773 -288861,CC(C)(C)S(=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO,0,0.32208237,7898 -288862,C=CC1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO,0,0.23023865,12036 -288872,CCOC(=O)c1cc2c(c(CCO)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2,0,0.2469687,11129 -288881,Nc1ncc(C(=O)O)c(-c2ccccc2)n1,0,0.1582489,16928 -288882,CCOC(=O)c1cnc(N)nc1-c1ccccc1,0,0.25746277,10622 -288886,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1,0,0.4109786,5275 -288887,CCOC(=O)CNC(=O)C1(NC(=O)CNC(=O)OCc2ccccc2)CCCC1,0,0.1632792,16556 -288891,Nc1ccc2c(c1)Cc1cc(Cl)c(Cl)cc1-2,0,0.79127705,473 -288913,CC1(C)SC(C)(C)N(C=O)C1C(=O)O,0,0.31692654,8078 -288920,Oc1ccccc1C=NN1CCCCCC1,0,0.22830866,12123 -288922,COc1ccccc1C=NN1CCCCCC1,0,0.23246226,11906 -288937,O=[N+]([O-])c1cccc(C=NN2CCCCCC2)c1,0,0.24129386,11419 -288938,O=[N+]([O-])c1ccccc1C=NN1CCCCCC1,0,0.24158293,11401 -288954,Brc1ccc2[nH]cc(C=NN3CCCCCC3)c2c1,0,0.54721004,2756 -288955,C(=NN1CCCCCC1)c1c[nH]c2ccccc12,0,0.27322143,9880 -288957,CCN(CC)c1ccc(C=NN2CCCCCC2)cc1,0,0.4287816,4860 -288959,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O)CC12C,0,0.3052739,8545 -288981,CCC1(CCO)C(=O)NC(=S)NC1=O,0,0.13350104,18843 -288983,CC1(CCO)C(=O)NC(=S)NC1=O,0,0.15985945,16807 -288992,CCC1(CCC(C)C)SC(N)=NC1=O,0,0.2486302,11059 -289025,Cn1c(=O)c2c(nc(-c3ccc(N(CCCl)CCCl)cc3)n2C)n(C)c1=O,0,0.38250804,6005 -289034,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C,0,0.45636642,4271 -289066,Cc1ccc(C(=O)O)c(NC=O)c1OCc1ccccc1,0,0.3535588,6856 -289091,CCOC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OCC,0,0.15882964,16886 -289094,Cc1cc(C)c2c(c1)NP(=S)(c1ccccc1)N2,0,0.45700517,4250 -289101,S=C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.3312578,7579 -289103,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(F)c1,0,0.37933123,6087 -289131,Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.62685066,1823 -289162,CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-],1,0.8674078,153 -289166,CC(=O)Nc1cc2c(cc1Cl)Cc1cc(Cl)ccc1-2,0,0.707831,1007 -289193,CCOC(=O)C(=O)Cc1cccnn1,0,0.1918362,14535 -289207,CCC1(C(N)=O)CC2C=CC1C2,0,0.13462459,18769 -289259,c1ccc(CNC2CN3CCC2CC3)cc1,0,0.19553974,14271 -289263,NC(=O)C1C2C=CC(C2)C1c1ccccc1,0,0.29371047,8978 -289267,CC(=O)Nc1cc(F)c2c(c1F)Cc1cc(F)ccc1-2,0,0.6447533,1625 -289268,O=C1c2cc(Cl)ccc2-c2c(O)cc(Cl)cc21,1,0.83053666,269 -289294,Cc1ccc(OC(=O)c2ccccc2)cc1C,0,0.34725302,7050 -289304,N#CCCN1CCN(CCC#N)c2ccccc21,0,0.13525386,18712 -289308,Cc1ccccc1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.5459155,2770 -289346,COC(=O)CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1,0,0.1331054,18873 -289369,CC(=O)N(C(C)=O)c1ncn(C)c1S(=O)(=O)Nc1ccccc1,0,0.12506047,19442 -289373,CNc1ncnc2c1cnn2C1CCCCO1,0,0.16300562,16579 -289374,Cc1ccccc1Nc1ncnc2[nH]ncc12,0,0.35984427,6655 -289385,CC(=O)Nc1cc2oc3ccccc3c2cc1[N+](=O)[O-],0,0.54895097,2732 -289388,O=C(NN=Cc1ccc2c(c1)OCO2)c1ccncc1,0,0.24016044,11475 -289406,Cc1ccccc1Nc1nc(N)nc(C)c1Br,0,0.53997767,2841 -289418,Nc1cc(N)c2c(c1)C(=O)c1ccccc1-2,0,0.67887616,1256 -289440,O=C1CCN(Cc2ccco2)C(=S)N1,0,0.18722379,14861 -289450,Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1,0,0.34683695,7069 -289476,O=C(O)C(c1ccccc1)C1CCCCC1O,0,0.21624346,12871 -289495,Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1O,1,0.7950263,453 -289499,NC(=O)C1(Nc2ccc(Cl)cc2)CCCC1,0,0.24099074,11435 -289524,CCC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.41097662,5276 -289532,CC1c2ccccc2-c2ccccc2N1C,0,0.38331237,5979 -289536,O=C1NCC(Nc2ccc(Br)cc2)C(=O)N1,0,0.2255479,12306 -289543,O=C(O)C1(Nc2ccccc2)CCCC1,0,0.20989269,13255 -289545,O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1,0,0.6517723,1542 -289567,Nc1nc(SCc2ccccc2)c2ncn(C3CCCO3)c2n1,0,0.37771305,6138 -289573,O=C1NC(=S)NC1Cc1ccc(O)cc1,0,0.21210533,13129 -289601,Cc1nc(N)sc1-c1ccccc1,0,0.31427076,8187 -289607,CC1CN=C(c2ccccc2)O1,0,0.14750275,17790 -289664,Cc1cccc(N=NC(=S)NNc2cccc(C)c2)c1,0,0.47955805,3821 -289670,O=CN(Cc1nc2ccccc2[nH]1)c1ccc(C(=O)O)cc1,0,0.5540112,2670 -289671,Cc1ccc(NCSc2ccc(Cl)cc2)cc1,0,0.56854314,2497 -289709,CC1c2ccccc2-n2nncc2CN1C,0,0.20093833,13867 -289723,CCCCNc1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1,0,0.30127645,8709 -289728,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br,0,0.21562003,12906 -289896,Cc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br,0,0.26463678,10283 -289908,C=CCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.19208127,14518 -289912,CCCCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.22540385,12318 -289920,COC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,0,0.27708992,9706 -289925,CCOC(=O)C1CC2=C(CC(C)(C)CC2=O)N(CCOC)C1=O,0,0.08647205,22119 -289926,COCCN1C(=O)C(C(=O)OC)CC2=C1CC(C)(C)CC2=O,0,0.062235128,23099 -289927,CCCCN1C(=O)C(C#N)CC2=C1CC(C)(C)CC2=O,0,0.13163243,18977 -289952,O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1,0,0.20165624,13805 -289961,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1,0,0.3986132,5577 -289962,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,0,0.33197963,7559 -289972,COC(=O)C=CC(=NNc1ccccc1)c1ccccc1,1,0.74841225,714 -289978,OCC(O)C1OC(c2ccco2)OC(CO)C1O,0,0.30421022,8595 -290014,CCSc1cnnc2ccccc12,0,0.21440046,12988 -290035,O=[N+]([O-])c1ccc(C=NNc2ccc(S(=O)(=O)O)cc2)cc1,0,0.53096557,2983 -290036,O=[N+]([O-])c1ccc(O)c(C=NNc2ccc(S(=O)(=O)O)cc2)c1,0,0.583684,2322 -290040,CC(=NNC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,0,0.43528894,4704 -290073,O=C1C2C3CCC(O3)C2C(=O)N1c1nccs1,0,0.2422319,11358 -290115,CC(C)OC(=O)C1OC1(C)c1ccccc1,0,0.27475697,9808 -290121,O=C(O)c1cccc2c1-c1ccc(Cl)cc1C2,0,0.31104457,8326 -290149,OC1Cc2ccccc2C1Nc1cccc(C(F)(F)F)c1,0,0.44430476,4522 -290202,Cc1cccc(NP2(=O)NCCCN2)c1,0,0.23611443,11691 -290227,CCCCNC1(C#N)CCN(Cc2ccccc2)CC1,0,0.29022637,9115 -290258,Nc1nc(N)c2cc([N+](=O)[O-])ccc2n1,0,0.5064321,3331 -290322,Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl,0,0.39498538,5677 -290323,C=C(C)CC1(CC)C(=O)NC(=S)NC1=O,0,0.19595991,14236 -290351,CCC(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.06184926,23109 -290378,NC(=O)c1cnccc1C=Cc1ccccc1,0,0.32038692,7966 -290382,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CC(O)C12,0,0.21469426,12967 -290394,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1,0,0.5920847,2217 -290406,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1,1,0.6793967,1251 -290425,COc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.4519984,4372 -290473,COc1ccc(-c2ccc3c(c2)C2CC3CCN2C(=O)C(C)(C)C)cc1,0,0.59982914,2109 -290479,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C)c1,0,0.32861757,7668 -290509,c1ccc2c(c1)CNc1ccccc1-2,0,0.33472973,7463 -290512,O=C(Nc1ccc(Cl)cc1)P(=O)(O)c1ccccc1,0,0.3024314,8665 -290527,CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.24785334,11085 -290536,CCCN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12,0,0.10844502,20691 -290550,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2C1=NCc1ccccc1,0,0.21329276,13055 -290591,Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.3539865,6838 -290602,CC(C)=NNc1ncnc2nc[nH]c12,0,0.2158046,12897 -290616,C=COC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,0,0.8021912,413 -290657,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0,0.49076116,3634 -290683,C#CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.2831072,9431 -290691,CN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br,0,0.34638277,7079 -290777,CCCn1c(CCNc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.77643657,550 -290787,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C1=S,0,0.65025127,1562 -290790,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccccc2)cc1,0,0.8180619,320 -290809,Cc1cccc(CN(C)C)c1CC(O)(c1ccccc1)c1ccccc1,0,0.7880576,494 -290825,Clc1ccc(C=NNc2ccccn2)c(Cl)c1,0,0.5287441,3017 -290835,O=[N+]([O-])c1ccc(O)c(CNCc2ccccc2)c1,0,0.38858685,5854 -290843,CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(B(O)O)c2)CC1,0,0.19985746,13952 -290897,COc1ccc(N=Cc2ccc(N(CCC#N)CCC#N)cc2)cc1,0,0.6168523,1914 -290921,O=S(=O)(NN=Cc1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl,0,0.66349614,1412 -290934,O=c1[nH]cnc2c1ncn2-c1ccc(N(CCO)CCO)cc1,0,0.24677074,11135 -290935,Cc1[nH]c2ccccc2c1CN1CCCCC1,0,0.28958607,9141 -290942,CN(C)Cc1cc(C(F)(F)F)ccc1C(O)(c1ccccc1)c1ccccc1,0,0.7871097,501 -290964,O=C1/C(=C\c2ccccc2)CCC/C1=C/c1ccccc1,1,0.88387406,105 -290988,NC(=S)NN=C1CCCC(C(F)(F)F)C1,0,0.29590422,8904 -290996,O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)c1cccc([N+](=O)[O-])c1,0,0.7822255,520 -290997,Nc1[nH]c(=O)[nH]c(=O)c1N=Cc1ccccc1,0,0.36108494,6616 -291015,COc1cc(C=NO)nc(-c2ccccn2)c1,0,0.4648515,4076 -291024,COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3C(O)CC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1,0.6509702,1554 -291031,COc1ccc(CCN2C(=O)C=CC2=O)cc1OC,1,0.6072724,2023 -291051,COc1ccc2ccccc2c1C1NC(=O)c2ccccc2N1,1,0.84105694,238 -291056,COc1ccc(C(C#N)=C2C=CC(=NO)C(C)=C2Cl)cc1,0,0.7479807,718 -291094,CCSC(=O)N=Nc1ccc(O)cc1,0,0.26709485,10157 -291099,Cc1ccc(N(O)C(C)(C)C)cc1,0,0.28470907,9355 -291129,COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC,1,0.73336285,814 -291136,Cc1cc2c(cc1C)C(=O)C(=O)N2,0,0.47373107,3915 -291164,Nc1nc(-c2ccccc2)c(CCCOc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1,0,0.60431075,2054 -291182,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)Nc1ccccc1,0,0.11803002,19973 -291187,Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO,0,0.75279576,693 -291210,CN1C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C\c2ccccc2[N+](=O)[O-])C1,1,0.8922115,86 -291212,COc1ccc(C(=O)Cn2c(C(C)=O)nc3ccccc32)cc1,0,0.30488414,8565 -291227,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,0.11402622,20292 -291234,CC(C)=N/N=C1/NC(=O)C(c2ccc(Cl)cc2)S1,0,0.31330907,8230 -291262,CC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1,0,0.274996,9801 -291265,Nc1ccc2c(c1)-c1ccc(F)cc1C2=O,0,0.69010615,1151 -291286,CC#Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,1,0.7002386,1066 -291349,COC(=O)/C=C\C(C#N)(C#N)N=Cc1ccc(OC)cc1,1,0.61622745,1924 -291358,Cn1[nH]cc(C=NC(N)=O)c1=O,0,0.18084386,15274 -291366,CC(C)C1(c2ccsc2)NC(=O)NC1=O,0,0.26456904,10289 -291367,N#CC1(C#N)OC12CCS(=O)(=O)c1ccccc12,0,0.1917949,14536 -291375,CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2,0,0.4756356,3885 -291377,O=P1(N(CCCl)CCCl)OCCCN1CCCl,0,0.22706608,12200 -291402,CCC1([N+](=O)[O-])COP(N)(=O)OC1,0,0.22305742,12444 -291421,Nc1cccc2cccc([N+](=O)[O-])c12,0,0.38209286,6016 -291438,O=C1CC(=O)N(c2ccccc2)C(=O)N1,0,0.1677002,16206 -291594,COc1cccc(/C=C2/CCC(CN(C)C)C2=O)c1,1,0.6723104,1326 -291629,NCCC1CN(C(=O)OCc2ccccc2)c2ccccc21,0,0.2812294,9501 -291667,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0,0.59151435,2226 -291678,NCC(=O)c1ccccc1,0,0.26689422,10168 -291680,O=C(Nc1ccccc1)Nc1ccccc1,0,0.31789726,8049 -291699,CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CC[C@]4(C)C3CCC12C,0,0.39866403,5574 -291728,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)[O-],0,0.25916424,10536 -291729,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21,0,0.6753969,1290 -291734,CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O,0,0.12633984,19340 -291752,CC(C)C[C@@H](CNCC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.121979326,19666 -291760,CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,0,0.22829847,12126 -291820,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O,0,0.681305,1233 -291857,Cn1c(=O)c2[nH]c(SCCN)nc2n(C)c1=S,0,0.3327833,7529 -291872,NC(=S)NN=C1c2cc(Cl)ccc2-c2c1cc(Cl)cc2[N+](=O)[O-],0,0.8069727,386 -291877,COC(=O)C1CC(O)C(O)C(O)C1,0,0.29002696,9125 -291882,COC1OC(O)C(NC(=O)C(F)(F)F)CC1O,0,0.3892067,5840 -291886,CCOC(=O)N1C(=O)NC(=O)C1c1ccccc1,0,0.17636131,15569 -291895,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccc(F)cc1C2,0,0.5889678,2255 -291923,N#CC(=Cc1ccncc1)c1ccccc1,0,0.5961842,2168 -291924,Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1,0,0.5514282,2698 -291934,COc1cc2c(cc1OC)C(C(N)=O)NCC2,0,0.18140373,15229 -291937,COC(=O)c1cc(C)c(C)cc1NC1OC(CO)C(O)C1O,0,0.32031867,7970 -291965,O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1,1,0.62025243,1886 -291982,COc1ccc(C(=O)c2ccccc2C(=O)c2ccccc2)cc1,0,0.5215595,3115 -291988,N#Cc1c(-c2ccc(Cl)cc2)n(O)c2ccccc12,1,0.80848444,376 -291991,O=c1c([N+](=O)[O-])cn(O)cc1[N+](=O)[O-],0,0.18865158,14756 -292033,O=C(NN=Cc1cc(Cl)ccc1[N+](=O)[O-])c1cccc2ccccc12,0,0.7681374,598 -292035,O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12,0,0.551826,2692 -292067,CCC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-],0,0.24651568,11146 -292079,CCOC(=O)CC1(C)NC(C(=O)O)C(C)(C)S1,0,0.22845654,12118 -292099,O=C(O)C1CCN(Cc2oc(CO)cc(=O)c2O)C1,0,0.12464122,19476 -292118,CC1CCCC(=NNc2ccc3ccccc3n2)C1,0,0.47993866,3817 -292128,Cc1cc(=O)oc2cc(O)cc(OCc3ccccc3)c12,1,0.66085947,1441 -292154,Oc1ccccc1C=NN=Cc1ccccc1Cl,0,0.622059,1870 -292182,COc1ccc(Cl)cc1C=CC=NNC(=O)c1ccncc1,0,0.47099814,3960 -292188,CSc1cccc(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.2576795,10605 -292201,COC(=O)C1C2CC(=O)C(C2)C1C(=O)OC,0,0.17464092,15686 -292206,Oc1ccccc1C=NN=C1c2ccccc2-c2ccccc21,0,0.87765783,124 -292252,Nc1c(Br)cc(Br)c2c1-c1ccc([N+](=O)[O-])cc1C2,0,0.77474815,558 -292255,CC1CCC(C(O)(C(=O)O)C2CCCCC2)CC1C,0,0.2917532,9050 -292264,COc1cc2c(cc1OC)C13CCN4CC5=CCOC(CC(=O)O)C(C5CC41)C3N2,0,0.18880147,14740 -292267,CCOc1ccc(N2C(=O)C(C)CNC2=S)cc1,0,0.20016806,13932 -292271,O=[N+]([O-])c1cccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)c1,0,0.7240601,890 -292279,COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1OC,0,0.12236928,19636 -292282,O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.16894305,16122 -292286,O=C(O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O,0,0.5589368,2612 -292298,CN(NC(=O)NN(C)C(=O)c1ccccc1)C(=O)c1ccccc1,0,0.22310808,12442 -292299,COc1ccc(NC(=O)C2CC3C=CC2C3)c([N+](=O)[O-])c1,0,0.17536357,15639 -292316,O=C(NCCCl)Nc1ncn[nH]1,0,0.1701747,16016 -292319,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,0,0.69232404,1132 -292348,O=C1C=C(c2ccccc2)C(c2ccccc2)C1O,0,0.4938004,3565 -292360,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C)cc3)c2S1(=O)=O,0,0.4946867,3558 -292373,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(F)cc3)c2S1(=O)=O,0,0.51516104,3211 -292376,CCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O,0,0.1407684,18281 -292385,CC(=O)c1cccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)c1,0,0.15345639,17309 -292417,CCCCNCCS(=O)(=O)NCc1ccccc1,0,0.22187485,12510 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/kfold_metrics.csv b/checkpoints/xgb_full_release/mcf10a/kfold/kfold_metrics.csv deleted file mode 100644 index b61bd62bc8e3e7e52fed650972b39cf2c53cab2c..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/kfold_metrics.csv +++ /dev/null @@ -1,11 +0,0 @@ -roc_auc,average_precision,pr_auc_enrichment,rows,positive,negative,prevalence,precision_at_1pct,ef_at_1pct,precision_at_5pct,ef_at_5pct,precision_at_10pct,ef_at_10pct,fold -0.842751767994715,0.27154513679820796,9.742357526659136,23428,653,22775,0.027872631039781458,0.4425531914893617,15.87769704473624,0.24829351535836178,8.908147745506431,0.1596244131455399,5.726923049270611,0 -0.835836090445464,0.252066407336433,8.166184590651826,23423,723,22700,0.030867096443666482,0.44680851063829785,14.475236161384302,0.24658703071672355,7.988669461241792,0.1720017072129748,5.572331933678435,1 -0.8444089375719739,0.2789359686089879,9.520011418428911,23413,686,22727,0.029299961559817195,0.4978723404255319,16.99225234166615,0.2493595217762596,8.510575048611614,0.16438941076003416,5.610567454992244,2 -0.8440135510146082,0.2773807377088997,9.585590980117287,23430,678,22752,0.028937259923175414,0.5063829787234042,17.49934099039729,0.2525597269624573,8.727838352109698,0.16816047801963294,5.811209439528024,3 -0.8473156165352124,0.2646412151820593,9.808107513152226,23349,630,22719,0.026981883592445074,0.4700854700854701,17.42226292226292,0.22345890410958905,8.281812622309198,0.1537473233404711,5.698168655042316,4 -0.848462644712343,0.25598253309440333,8.92719923797488,23296,668,22628,0.028674450549450548,0.48497854077253216,16.91326360155226,0.24721030042918454,8.62127418981779,0.16523605150214593,5.762483616458072,5 -0.8509410511593324,0.2736329080093274,9.531411368188804,23547,676,22871,0.028708540366076358,0.5127118644067796,17.85921046033497,0.2436332767402377,8.486439005033102,0.16560509554140126,5.768495835374816,6 -0.8411771809197144,0.2549228242976974,8.908415005223166,23099,661,22438,0.02861595740075328,0.47186147186147187,16.489452554505505,0.22337662337662337,7.806016071674166,0.15800865800865802,5.521697415040834,7 -0.8353701343968755,0.24114329950786753,8.87965858751193,23530,639,22891,0.027156821079473013,0.4491525423728814,16.539216466406728,0.22005097706032287,8.102972598168071,0.15214619634509138,5.602503912363068,8 -0.8435672356564914,0.2560934060736248,9.254481745215289,23453,649,22804,0.027672366008612972,0.48936170212765956,17.684129429892142,0.22762148337595908,8.225588057960506,0.1585677749360614,5.730184939253387,9 diff --git a/checkpoints/xgb_full_release/mcf10a/kfold/kfold_summary.json b/checkpoints/xgb_full_release/mcf10a/kfold/kfold_summary.json deleted file mode 100644 index 8616227080adddcd616ba113fe07a1ea318c4d05..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/kfold/kfold_summary.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:136ba7012afc847c737e8c39f0b6eeae7eb4484dce784d34a7bf8182d99c0281 -size 18628 diff --git a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_summary.json b/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_summary.json deleted file mode 100644 index 9b37091ca44d22e9488acf553a7c846a4518badc..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_summary.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b4bbee3bf195579926f14cbfceff480c6231b2d729c2d08351b9b26ee70b8d21 -size 965 diff --git a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_test_predictions.csv b/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_test_predictions.csv deleted file mode 100644 index cbd6cb8014cd39e673ad9b65ed77789dd8102eef..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_test_predictions.csv +++ /dev/null @@ -1,29247 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -15,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,0,0.50375015,6103 -22,COc1ccc(C(=O)N2CCCC2=O)cc1,0,0.13869338,23266 -28,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0,0.17193596,20643 -33,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0.14301695,22939 -43,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0,0.70001954,2219 -58,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,1,0.61765647,3647 -59,Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0,0.31962892,11945 -63,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0.28071165,13700 -69,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0,0.116796754,24911 -71,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.2567443,14975 -88,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,1,0.43866155,7680 -90,N=c1nc(N2CCCCC2)cc(N)n1O,0,0.23498705,16311 -108,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.2652258,14520 -110,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0.6341628,3305 -115,C1CCc2nnnn2CC1,0,0.18130226,19939 -117,CCC1(c2ccccc2)C(=O)NCNC1=O,0,0.116837695,24910 -127,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0,0.39190218,9149 -130,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0,0.21947871,17268 -135,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,0,0.66701823,2756 -136,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0,0.30805695,12446 -139,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,0,0.35929728,10345 -143,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0.15143411,22236 -145,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0,0.7561693,1371 -154,Brc1c(NC2=NCCN2)ccc2nccnc12,0,0.40925014,8565 -160,O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1,0,0.4230453,8130 -177,CCC1(CC)C(=O)C=CNC1=O,0,0.17429535,20461 -190,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0,0.83876616,470 -197,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0,0.5272197,5525 -209,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.5282797,5494 -217,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,1,0.7308277,1755 -220,CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21,0,0.21961372,17254 -221,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0,0.120519534,24614 -223,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1,0,0.31440708,12185 -225,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.7501864,1450 -227,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0,0.40779087,8627 -231,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,0,0.6009171,3973 -254,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.1572065,21794 -265,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,0,0.36328793,10179 -291,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,0,0.06891791,28129 -299,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,1,0.40183902,8805 -301,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.06819226,28160 -303,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0,0.7577399,1352 -312,CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,0,0.1780951,20166 -340,CC(C)(C(=O)c1cccnc1)c1cccnc1,0,0.15322322,22088 -345,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.44171286,7604 -346,Cc1cc(C(=O)NNCc2ccccc2)no1,0,0.2439519,15731 -350,O=C1NCCN1c1ncc([N+](=O)[O-])s1,0,0.20979138,17894 -360,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0,0.6565056,2928 -383,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,0,0.37502894,9780 -397,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0,0.2335975,16399 -423,C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]1[C@@H]2C,0,0.5405262,5229 -436,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0.39144403,9164 -438,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0,0.17044319,20758 -462,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0,0.21212578,17749 -469,CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O,0,0.08077448,27494 -470,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@@H]4NC(=O)c5csc(n5)[C@@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@@H]5CSC(=N5)/C(=C/C)NC(=O)[C@@H]([C@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@@H]2O)C(=O)O[C@H]4C)n1)C(N)=O,1,0.08194359,27412 -478,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0,0.43009767,7924 -482,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0,0.8285327,568 -483,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0.25710002,14958 -486,C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5S[C@H]5C[C@]43C)[C@H]1CC[C@H]2O,0,0.3346201,11301 -487,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0,0.62351966,3534 -501,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0,0.38666928,9356 -522,CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1O,0,0.4538708,7269 -523,CCO[C@H]1O[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O,0,0.5853542,4292 -526,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C,0,0.7359518,1667 -533,C=CC[NH+]1/C(=C\CO)[C@H]2C[C@@H]3[C@@H]1CC[C@]31c3ccccc3N3/C=C4/[C@@H]5C[C@H]6[C@H](CC[C@@]67c6ccccc6N(/C=C/2[C@H]31)[C@@H]47)[NH+](CC=C)/C5=C\CO,0,0.7990435,863 -544,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,0,0.112794936,25215 -551,NC(N)=NC[C@@H]1COC2(CCCCC2)O1,0,0.19405815,18994 -553,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,0,0.33590057,11248 -559,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.8850143,170 -573,Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0,0.6674752,2744 -578,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,0,0.2328269,16429 -586,CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](N)C[C@@H]3N)O[C@H]2[C@H]1O,0,0.23524566,16295 -595,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,1,0.56063676,4798 -606,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0,0.12769091,24088 -620,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0,0.39512447,9038 -628,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0,0.11600173,24974 -629,C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@@H]12,0,0.08813303,27012 -630,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12,0,0.5251362,5573 -641,COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC,0,0.39417216,9070 -654,CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@H]3CC[C@]21C,0,0.15836577,21691 -656,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0,0.19729172,18778 -658,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,0,0.3553184,10499 -668,CCN[C@]1(c2cccs2)CCCCC1=O,0,0.16865306,20896 -671,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,0.267457,14400 -686,CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2,0,0.3340085,11321 -692,CCN(CCCc1ccccc1)CCCc1ccccc1,0,0.5069912,6018 -715,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,0,0.1343267,23611 -722,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC,0,0.5645833,4704 -725,CO[C@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@H]21,0,0.11495018,25043 -729,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O,0,0.2772308,13875 -733,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1,0,0.22592625,16877 -734,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC,0,0.30847594,12423 -751,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.25916305,14844 -752,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,0,0.3102936,12362 -769,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,0,0.21859716,17318 -797,C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1,0,0.60032487,3985 -818,CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,0,0.20903341,17958 -825,COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O,0,0.4019871,8796 -829,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12,0,0.46480215,6989 -831,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,0,0.6992911,2228 -832,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,0,0.8502079,380 -835,CCCCC1C(=O)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O,0,0.38659945,9361 -840,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.27772725,13847 -843,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,1,0.8504254,379 -854,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,0,0.66905224,2712 -883,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,0,0.7705294,1192 -887,O=C1CC(O)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1,0,0.6913298,2339 -893,O=C(NC(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1,0,0.49621758,6274 -900,O=C(Nc1nc(COc2ccccc2)cs1)C1CCC1,0,0.18119825,19947 -902,COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1,0,0.7673201,1238 -909,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCOCC4)cc3C2=O)cc1C,0,0.1629636,21359 -927,Cc1ccc(OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1,1,0.8066035,771 -932,O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3,0,0.3253242,11675 -933,Cn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.20804241,18026 -948,Cc1cc(NC(=O)CCC2CCCCC2)no1,0,0.13832204,23296 -954,CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1,0,0.27389345,14038 -965,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(Br)c2cccnc12,0,0.5334025,5389 -973,O=C(CNC(=O)c1ccco1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.23205279,16490 -976,COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1,0,0.79098123,958 -989,CC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)OC(=O)CCC32)C1,0,0.25983024,14812 -991,CN1CCC(C2(O)c3ccccc3CSc3sccc32)CC1,0,0.14428037,22812 -994,O=C(CSc1nnc2n1CCCN2C(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.21657509,17457 -1028,O=C(Nc1c(C(=O)NC2CCCCC2)cnn1-c1ccccc1)c1cccs1,0,0.18001814,20028 -1032,CCOC(=O)c1cc2ccc3ccccc3c2s1,0,0.58616537,4273 -1035,N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1,0,0.7158485,1980 -1040,COc1nc(C)nc2c1ccc1ccccc12,0,0.46496198,6988 -1043,COc1ccc(-c2nncnn2)cc1,0,0.2538556,15140 -1045,c1ccc(-c2cc(N3CCCCC3)nc(-c3ccccc3)n2)cc1,0,0.68523186,2454 -1054,O=C(CSc1ncccn1)N1CCN(Cc2ccccc2)CC1,0,0.08741884,27058 -1056,O=C(COC(=O)c1cccs1)c1ccc2ccccc2c1,0,0.37109262,9921 -1077,CCc1ccc(C2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)cc1,1,0.6421781,3168 -1083,COC(=O)c1sccc1NC(=O)CCC1CCCCC1,0,0.19646244,18822 -1094,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC1,0,0.15060623,22288 -1107,c1ccc(Cc2cc(-c3ccccc3)on2)cc1,0,0.40578255,8690 -1111,Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)n1,0,0.16726439,21030 -1118,CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(CC)C2,0,0.20521428,18247 -1122,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc2c1CCC2,0,0.43561092,7759 -1125,COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1,0,0.29903525,12842 -1158,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1,0,0.2676856,14383 -1176,O=C(CCCCCCCC(=O)NCC1CCCO1)NCC1CCCO1,0,0.2087253,17979 -1178,O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)C1CCCO1,0,0.32094547,11889 -1181,O=C(NCCCCCCNC(=O)C1CCCC1)C1CCCC1,0,0.2252265,16917 -1184,c1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2-c2cccs2)cc1,0,0.63520175,3282 -1231,COc1cccc(/C=C/c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1,0,0.7962111,891 -1232,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C12CC3CC(CC(C3)C1)C2,0,0.38059682,9550 -1255,CC1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1,0,0.20187058,18461 -1260,O=S1CC/C(=N\O)c2ccccc21,0,0.27980337,13739 -1272,O=C1/C(=C\c2ccc3ccccc3c2)CCCc2ccccc21,1,0.8748418,222 -1278,N#CC1=C(N)SC(N)=C(C#N)C1C1C=CCCC1,0,0.3591823,10351 -1282,Cc1c(NC2=NC3(CCCCC3)Cc3ccccc32)c(=O)n(C)n1-c1ccccc1,0,0.36170378,10244 -1289,CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1,1,0.7500002,1453 -1292,Cc1nc2ccccc2n1CC(=O)NCCN1CCOCC1,0,0.1194239,24686 -1298,O=C(CCC1CCCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.0695535,28100 -1342,CN(C(=O)Cc1ccccc1)n1cnnc1,0,0.18769561,19463 -1367,O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1,1,0.5653113,4685 -1372,c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1,0,0.3541141,10543 -1381,Cc1cc(C)nc(Sc2ncnc3sc4c(c23)CCC4)n1,0,0.4586912,7154 -1382,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1,0,0.1835179,19769 -1385,O=C(CN1C(=O)C(=O)c2ccccc21)NC1CCCCC1,0,0.21259773,17718 -1414,C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1C1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1,0,0.6854811,2450 -1428,CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1,1,0.46054092,7095 -1434,O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1,0,0.21822464,17347 -1439,O=S(=O)(NCCCc1ccccc1)c1cccc2nsnc12,0,0.36032283,10301 -1440,CC(=O)N1CN2CN(C1)CN(C(C)=O)C2,0,0.09773426,26369 -1444,c1ccc2c(c1)nnn2CNc1nccs1,0,0.22735812,16794 -1448,N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccoc1,0,0.524972,5576 -1452,O=C1N=C(N2CCCC2)CN1c1ccccc1,0,0.18608998,19588 -1456,O=c1c(Cl)c(O)c2cccc3c4ccccc4n1c23,1,0.61524445,3692 -1457,O=C1CCNc2ccc(-c3ccccc3)cc21,1,0.5083806,5991 -1458,COC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2[nH]1,0,0.68823713,2398 -1459,O=S(=O)(CCOc1ccccc1)N1CCOCC1,0,0.18826856,19428 -1461,O=C1c2ccccc2C(=O)N1CC1=NCCc2ccccc21,0,0.31304187,12241 -1463,COc1ccc(CCN2C(=O)CN(Cc3ccccc3)CC2=O)cc1OC,0,0.2654082,14510 -1472,c1ccc(-c2nc(-c3ccco3)n3ccccc23)cc1,1,0.69837755,2238 -1478,N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1,0,0.409648,8545 -1508,Cc1cc2c(cc1C)CSC(c1ccc3ccccc3c1O)SC2,0,0.85361737,350 -1514,O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13175999,23786 -1544,O=C(CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.3025003,12685 -1578,CCC(=NCc1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.65096384,3004 -1581,Cc1cc2c(cc1C)CSC(c1c(O)ccc3ccccc13)SC2,1,0.857299,324 -1590,CC(C)(C)c1nc(CN2CCOCC2)cc(CN2CCOCC2)c1O,0,0.33789906,11167 -1594,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.0665794,28243 -1617,O=S1(=O)N=C(Oc2cccc3ccccc23)c2ccccc21,0,0.54095274,5220 -1622,CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.81169516,729 -1624,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccnc1,0,0.11778442,24819 -1630,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.11666495,24922 -1632,O=C(O)C1CCCCC1C(=O)Nc1cccc2ccccc12,0,0.12456549,24318 -1648,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCc1ccccc1,0,0.1567626,21828 -1661,Oc1ccccc1C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1,0,0.59477234,4094 -1695,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.29696646,12925 -1707,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1,0,0.21517509,17551 -1711,CC1(C(=O)O)CCC(C(=O)Nc2ccc3ccccc3c2)C1(C)C,0,0.16805741,20938 -1712,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1,0,0.35720834,10427 -1715,COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.13844775,23286 -1720,Nc1ccc(C(=O)N/N=C\c2cc(N=Nc3cccc4ccccc34)ccc2O)cc1,0,0.8506867,376 -1724,CCS(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.16965716,20813 -1740,CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(c3nnnn3CCN3CCOCC3)C(C)C)cc2c1,0,0.5096874,5955 -1744,O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCOCC1,0,0.3073036,12477 -1747,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.120952845,24591 -1748,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)c2)CC1,0,0.20592824,18190 -1779,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,0,0.4559964,7222 -1785,COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCC(C)CC2)cc1,0,0.39734372,8956 -1788,O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.18461987,19703 -1809,CCC(c1nnnn1CC1CCCO1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O,0,0.13577203,23483 -1814,O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1,0,0.31364617,12214 -1836,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.06729307,28208 -1843,CCn1nnnc1SCC(=O)Nc1cc(C)on1,0,0.11040039,25400 -1846,COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12,0,0.68325806,2493 -1878,Cc1cc(C)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C,0,0.2843161,13509 -1879,O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1,0,0.79134804,954 -1884,O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.25097606,15330 -1889,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NC2CCCCC2)C1=O,1,0.42863536,7978 -1909,COc1ccc(CCNC(=O)C(=O)N2CCCCC2)cc1OC,0,0.06496919,28318 -1912,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.5096363,5956 -1914,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.28992254,13243 -1920,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1,0,0.11583463,24989 -1935,COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1,0,0.19512355,18932 -1939,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,0,0.24995293,15385 -1940,Cc1c(NC(=O)CCC(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.035296857,29139 -1951,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,1,0.0498595,28858 -1968,Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1,1,0.3812815,9525 -1975,COc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C,0,0.21812287,17351 -1993,CC1=CS(=O)(=O)CC1Sc1ncn[nH]1,0,0.23635359,16222 -1995,Cn1c(=O)c2c(nc(SCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.5817889,4359 -2012,O=C(NCc1ccco1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.16017969,21566 -2013,CCCCCC1CC(CC(=O)Nc2nncs2)C(=O)O1,0,0.119942755,24648 -2016,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1cccs1,1,0.40924206,8567 -2017,S=C1NNC2(NN1)C1CC3CC(C1)CC2C3,0,0.45199335,7319 -2019,O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CC1,0,0.7849363,1037 -2028,CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12,1,0.6916309,2332 -2036,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccc(Cl)cc1,0,0.58571064,4282 -2038,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,0,0.32406637,11735 -2048,CC1(C)C(c2ccco2)=[N+]([O-])C2(CCCCC2=O)N1O,0,0.18479775,19687 -2057,CCCCC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccccc2)CC1,0,0.21647133,17463 -2058,O=C(NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.22925226,16664 -2059,O=C(Nc1ccccn1)C(=O)N1CCCCC1,0,0.06603332,28267 -2078,O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NCc1ccco1,0,0.28388798,13527 -2087,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.2986211,12856 -2094,COCCN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.09161486,26783 -2101,c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCCCC3)cc2c1,0,0.24079356,15932 -2108,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCCCCC1,0,0.40431368,8727 -2110,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1,0,0.08047302,27516 -2112,O=C(NCc1ccccc1)C(=O)NCC1COc2ccccc2O1,1,0.18083484,19972 -2121,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1,0,0.16296871,21357 -2140,O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1,0,0.22064847,17183 -2141,COc1cccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccco2)c1,0,0.11874938,24738 -2154,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2,0,0.22803354,16746 -2172,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.07356542,27897 -2174,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.46878996,6902 -2175,Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C,0,0.124745,24303 -2180,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.060262725,28511 -2182,CC(C)C(c1nnnn1C1CCCCC1)N1CCCc2ccccc21,0,0.13212676,23760 -2183,Cc1nn(Cc2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2,0,0.6496365,3025 -2189,CC(C)C(c1nnnn1C1CCCC1)N1CCOCC1,0,0.1333293,23680 -2191,COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c3nnnn3c2c1,0,0.16427554,21269 -2196,CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1,0,0.26589778,14483 -2199,O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O,0,0.6001079,3992 -2203,C#CC[N+]1(CC#Cc2ccc(C#CC[N+]3(CC#C)CCOCC3)cc2)CCOCC1,0,0.23926102,16042 -2204,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.05704706,28624 -2206,CC(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.17304929,20564 -2211,N=C1C(c2nc3ccccc3s2)=C(O)CN1Cc1ccccc1,1,0.7453521,1521 -2214,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCC2)cc1,0,0.35811228,10396 -2218,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cnn(C(C)C)c1,0,0.07885948,27612 -2224,c1ccc2c(N3CCOCC3)nc(N3CCOCC3)nc2c1,0,0.39567572,9025 -2227,COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,0,0.12889257,24014 -2231,O=C(CSc1nc2cccnc2n1Cc1ccccc1)NC1CCCCC1,0,0.2251598,16920 -2236,O=C(CN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,0,0.041278828,29051 -2238,O=C(COc1ccccc1)N1CCN(C2CC3CCC2C3)CC1,0,0.07314796,27920 -2241,COCCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.0866481,27116 -2250,O=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1,0,0.29680485,12929 -2251,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCN1CCOCC1,0,0.10902117,25528 -2260,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccn1,0,0.08415669,27273 -2266,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.044129252,28986 -2278,CC(C)CCNC(=O)C(c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.08101016,27477 -2279,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1nccs1,0,0.086536676,27120 -2280,O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1cccs1,0,0.16460338,21240 -2296,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.33627588,11231 -2303,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,0,0.41784933,8298 -2305,CC(C)(NC(=O)N1CCOCC1)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1,0,0.07419558,27863 -2312,Cn1c(=O)c2c(nc(SCC(=O)N3CCCCCC3)n2C)n(C)c1=O,0,0.094914325,26564 -2314,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1,0,0.09911564,26255 -2318,COc1ccc(Cc2nnc(SCC(=O)NC3CCCC3)o2)cc1,0,0.0953624,26535 -2321,O=C(NCC1CCCO1)C(c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.07550971,27798 -2331,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)C12CC3CC(CC(C3)C1)C2,0,0.329,11521 -2332,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccco1,0,0.21796477,17363 -2334,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccoc2C)cc1,0,0.17771693,20190 -2349,CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1,0,0.2256206,16896 -2364,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccco1,1,0.37437928,9801 -2365,O=C(CCN1CCOCC1)NCC1COc2ccccc2O1,0,0.14636312,22647 -2377,CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1,0,0.27533942,13969 -2378,CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.09414045,26625 -2380,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1cccs1,0,0.12960467,23951 -2386,CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1,0,0.09632237,26463 -2389,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1,0,0.062191896,28431 -2390,O=C(c1ccco1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.12669258,24158 -2405,O=C(NCC1(c2ccccc2)CCCC1)C(=O)N1CCOCC1,0,0.0735341,27904 -2408,O=C(CN(Cc1cccs1)C(=O)c1csnn1)NC1CCCC1,0,0.073501654,27907 -2412,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C)(C)C(=O)NC2CCCCC2)no1,0,0.060998283,28483 -2422,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.053262036,28762 -2427,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1,0,0.14406565,22834 -2428,CCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2ccccc21,0,0.20734958,18078 -2429,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccn1,0,0.35639533,10470 -2436,O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1ccccc1Cl,0,0.45255077,7306 -2445,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCCC2)cc1OC,0,0.26606584,14479 -2455,O=C(NCCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1,0,0.03939192,29083 -2456,COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCCC3)n2)cc1,0,0.39906657,8898 -2461,O=C(Cn1cnc2ccccc2c1=O)N1CCN(c2ccccc2)CC1,0,0.15101387,22266 -2463,c1ccc(CN2CCN(c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1,1,0.6226223,3552 -2464,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccco3)ccc12,0,0.22587352,16882 -2468,CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1,0,0.12603343,24203 -2469,COCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccco1,0,0.1436048,22882 -2471,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.16930433,20846 -2473,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1nccs1,0,0.044877212,28968 -2475,CC12C=CC3(O1)C(C(=O)N(c1ccccc1)C3C(=O)NC1CCCC1)C2C(N)=O,0,0.12407745,24360 -2482,COc1ccc(NC(=O)CCn2nnc(-c3ccc(C)cc3)n2)cc1OC,0,0.11167169,25300 -2483,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1,0,0.09192907,26763 -2487,COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1,0,0.34200722,10989 -2490,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,0,0.10173876,26063 -2492,Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.43045667,7917 -2508,O=C(NC1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.22143543,17140 -2510,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1,0,0.23222259,16476 -2522,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1,0,0.19639839,18827 -2547,CC1(C)CC(=O)c2sc(NC(=O)Cc3cccs3)nc2C1,0,0.15882187,21666 -2548,COCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.11439432,25088 -2549,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCCO3)no1,0,0.090329625,26870 -2555,Cc1cc(NC(=O)CCCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.04971364,28864 -2564,S=C(NC1CCCCC1)N(CCc1nc2ccccc2[nH]1)C1CCCC1,0,0.14399064,22840 -2572,CC1(C)Cc2c(sc(/N=C/N3CCCC3)c2C#N)C(C)(C)N1,0,0.35578215,10489 -2577,CC1CCN(C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)CC1,0,0.089602746,26925 -2578,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2csnn2)o1,0,0.17093046,20725 -2583,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1,0,0.08620845,27146 -2607,O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2,0,0.15046841,22297 -2611,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCC1,0,0.099553026,26226 -2622,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1,0,0.07888882,27606 -2623,Cn1c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)nc2ccccc21,0,0.3421659,10980 -2626,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccnc1)C(=O)c1csnn1,0,0.20101063,18526 -2632,Clc1ccc2nc(C3CCN(Cc4nnnn4C4CCCCC4)CC3)[nH]c2c1,0,0.34942248,10717 -2633,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1,0,0.10019998,26187 -2636,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1,0,0.08993299,26897 -2650,Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.15470599,21991 -2653,COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2C)sc(C)c1C,0,0.18645695,19557 -2657,Cc1ccc(CNCC2CCCO2)o1,0,0.24065988,15945 -2661,O=C(NC1CCCCC1)C(c1ccco1)N(CCc1ccccc1)C(=O)C(F)(F)F,0,0.32963374,11489 -2662,CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,0,0.040168725,29071 -2668,Cc1cc(NC(=O)CCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.05663835,28640 -2674,Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12,0,0.25167045,15281 -2678,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1cccs1,0,0.077143125,27709 -2680,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.05562055,28675 -2698,Cc1ccc2ccccc2c1NC(=O)CNC1CCCCC1,0,0.20628928,18162 -2711,COc1cccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)c1OC,0,0.17174214,20654 -2713,O=C(NCCCN1CCCC1=O)NC1CCCCC1,0,0.10092127,26124 -2721,O=C(NCCc1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.14675038,22611 -2725,O=C(CN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2)NCc1cccs1,0,0.29210055,13152 -2729,COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC,0,0.24657054,15569 -2730,O=C(CSc1nc2ccccc2n1CC(=O)N1CCOCC1)N1CCCC1,0,0.04454144,28975 -2732,O=C(CNCC1CCCO1)Nc1ccccc1N1CCCCCC1,0,0.22498894,16932 -2737,O=C(CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1)NC1CCCC1,0,0.07173368,27985 -2748,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)C1=O,0,0.19652821,18819 -2763,COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1,0,0.32361892,11755 -2767,O=C(NCc1cccs1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.11480049,25060 -2769,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.36387214,10156 -2778,S=C(c1nc2ccccc2[nH]1)N1CCOCC1,0,0.112227924,25262 -2779,Cc1ccc2c(c1)N(CC(=O)NCc1cccnc1)C(=O)CO2,0,0.19161643,19179 -2783,O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1,0,0.4282262,7994 -2790,Cc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.1251629,24267 -2791,O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NC1CCCCC1,0,0.08787913,27031 -2792,CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccco1,0,0.21095464,17811 -2805,CC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1ccco1,0,0.34830812,10755 -2806,c1coc(CNCc2cccs2)c1,0,0.29468426,13026 -2807,O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccccc1,0,0.2927359,13123 -2812,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.117235854,24875 -2815,CC(C)C1Oc2ccccc2N(CC(=O)N(Cc2ccccn2)C2CC2)C1=O,0,0.10167658,26067 -2821,Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2,0,0.3306695,11452 -2822,c1csc(C(c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1,0,0.2407196,15940 -2827,Cc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1,0,0.11597378,24978 -2828,c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2c1,0,0.21730722,17405 -2834,COc1ccc(CCNC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.10923618,25506 -2848,CCCn1nnnc1SCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.17479907,20409 -2855,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1,0,0.117540225,24846 -2856,c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1,0,0.75531006,1388 -2858,CC(=O)c1cc2c(cc1NC(=O)CN1CCCCCC1)OCO2,0,0.111608006,25306 -2859,Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCN1CCN(C)CC1,0,0.4751087,6749 -2860,O=C(NC1CCCC1)C(c1ccncc1)N(CC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.04334956,29003 -2863,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1,0,0.22425134,16972 -2864,O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1,0,0.046680048,28926 -2866,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3cccs3)n2)c1,0,0.0870716,27086 -2871,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1,0,0.0855593,27183 -2875,Cc1ccc2c(c1)cc(CN(Cc1cccnc1)C(=O)NCc1ccccc1)c1nnnn12,0,0.45112744,7343 -2877,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18853231,19412 -2881,Cn1c(C(=O)OC(C(=O)NCc2ccco2)c2ccncc2)cc2sccc21,0,0.117845066,24812 -2883,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(C(=O)c2ccco2)CC1,0,0.11414886,25109 -2885,O=C(Nc1ccc2nc(-c3ccccn3)[nH]c2c1)C1CCCCC1,0,0.28787842,13346 -2886,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NCC1CCCO1,0,0.09626897,26468 -2889,Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2cccnc2)cc2sccc21,0,0.1746885,20419 -2898,Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccccn2)cc2sccc21,0,0.17716369,20227 -2910,O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccco1,0,0.7085003,2085 -2916,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc(F)cc1,0,0.3739038,9823 -2917,CC(=O)c1cc2c(cc1NC(=O)CN1CCCCCCC1)OCO2,0,0.111608006,25307 -2918,Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1ccccc1)c1nnnn12,0,0.36985004,9962 -2930,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1,0,0.20149408,18483 -2932,O=C(OC(C(=O)NC1CCCC1)c1cccnc1)C1=Cc2ccccc2OC1,0,0.1780615,20168 -2938,Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1,0,0.48993853,6403 -2941,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCCC2)s1,0,0.33724102,11188 -2943,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1,0,0.15806647,21718 -2944,O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1,0,0.09371982,26648 -2949,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccc2c(c1)OCO2,0,0.22297446,17041 -2950,O=C(OC(C(=O)NC1CCCC1)c1ccccn1)c1cccs1,0,0.14186482,23033 -2953,O=C(CNC1CCCCC1)N1CCC2(CC1)OCCO2,0,0.11379814,25137 -2956,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NC1CCCC1,0,0.10779792,25613 -2959,O=C(OC(C(=O)NC1CCCCC1)c1ccccn1)c1cccs1,0,0.15267366,22140 -2969,NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1,0,0.15710084,21805 -2972,CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1,0,0.17120682,20702 -2979,Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)Cc1cccs1,0,0.22700529,16815 -2986,Cc1ccccc1NC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1,0,0.50980985,5949 -2989,CC(=O)Nc1ccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1,0,0.536333,5323 -2995,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1,0,0.22780934,16767 -3000,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCCCC1,0,0.26614454,14474 -3024,COC(=O)C1(Cc2ccccc2)NC(c2ccccc2C)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21,0,0.14316094,22919 -3039,COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c1,0,0.29694843,12926 -3043,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)CCCC3)c1,0,0.24336313,15760 -3048,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12,0,0.08052734,27510 -3056,CCOc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.112352714,25245 -3074,CCC(C)(C)n1nnnc1CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.33669177,11215 -3075,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCO2,0,0.06847364,28146 -3076,c1ccc(-c2nc3c(ccc4ccccc43)[nH]2)nc1,0,0.737779,1625 -3078,O=C(Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1,0,0.6261632,3476 -3087,O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)NC1CCCC1,0,0.22196826,17105 -3101,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(C)CC1,0,0.24589045,15614 -3103,c1ccc2c(c1)ncn2CCOCCOCCn1cnc2ccccc21,0,0.42074636,8198 -3111,CN1CCN(C(=O)C2(NC(=O)NCc3ccccc3)CCCCC2)CC1,0,0.10259093,25983 -3118,c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.28167287,13661 -3119,O=C(NCc1ccccc1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.09371449,26649 -3141,O=S(=O)(NCC1OCCc2ccccc21)c1ccccc1,0,0.24212795,15853 -3147,CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1,0,0.22966284,16638 -3156,Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)c1,0,0.2904873,13221 -3165,O=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1,0,0.074530385,27847 -3190,COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.6086146,3806 -3211,CCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.26435435,14553 -3212,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1,0,0.21567781,17512 -3217,CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S,0,0.56325203,4733 -3221,COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)NC2CCCCC2)cc1OC,0,0.22084695,17168 -3231,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21835226,17336 -3238,CC(C)N1C2OC(C3OC4C(O3)N(C(C)C)S(=O)(=O)N4C(C)C)OC2N(C(C)C)S1(=O)=O,0,0.1600729,21573 -3248,CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCc2ccccc21,0,0.3479178,10768 -3253,O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3,0,0.12565686,24230 -3270,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.074721105,27832 -3272,O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc2C1,0,0.2529466,15204 -3274,O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1CC1CCCO1)OCO3,0,0.32588333,11651 -3279,O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCCO3,0,0.17103103,20716 -3306,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.095495,26525 -3313,O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1,0,0.22640349,16854 -3315,CCOc1cc(S(=O)(=O)NC2CC2)c(OCC)cc1-n1cnnn1,0,0.21035953,17854 -3317,CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1,0,0.7198934,1901 -3336,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1C,1,0.7129717,2033 -3340,Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.06571616,28282 -3343,O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CC1CCCO1)OCO3,0,0.378054,9642 -3344,CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCCCC1,0,0.15783703,21739 -3345,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17297733,20569 -3346,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24033757,15966 -3358,Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1,0,0.24460302,15697 -3364,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.13710563,23399 -3370,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.5052128,6066 -3372,CCCN(CC1CC1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.23632784,16224 -3376,Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1,0,0.81508076,691 -3378,CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.4537212,7273 -3379,Cc1cc(S(=O)(=O)NCC(c2ccccc2)c2ccccc2)ccc1-n1cnnn1,0,0.40254018,8775 -3384,CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1,0,0.40044773,8858 -3399,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CC(C)CC3,0,0.6485274,3046 -3400,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)CC1,0,0.32859838,11546 -3401,CC1(C)C2CCC1(CS(=O)(=O)N1CCOCC1)C(=O)C2,0,0.15290934,22115 -3402,CSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15303963,22101 -3412,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)c3ccccc3)cc2c1,1,0.67417675,2628 -3415,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.32492077,11700 -3416,O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)Nc1ccccc1,0,0.103007905,25949 -3427,O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.22927141,16662 -3432,CSc1nc(C)cc(OCCNS(=O)(=O)c2ccc(C)cc2)n1,0,0.4635355,7023 -3433,CCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23778814,16127 -3436,O=C(O)CN=C1NC2(CCCCC2)Cc2ccccc21,0,0.23972236,16008 -3441,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1,0,0.17329642,20540 -3445,Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCC3)[nH]c(=O)c2c1C,0,0.2355465,16277 -3450,Cc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C,0,0.37896127,9616 -3458,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1,0,0.33894196,11124 -3461,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2oc3ccccc3c2c1,0,0.5659427,4671 -3474,O=C(NCc1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,0,0.3382717,11154 -3476,COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(=O)[nH]c2cc1OC,0,0.45068645,7352 -3478,COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1OC,0,0.5122649,5891 -3480,CCOc1ccc2[nH]cc(C(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2c1,0,0.14108658,23077 -3481,Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1,0,0.117877424,24808 -3488,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.59205484,4148 -3496,COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2,1,0.27737617,13867 -3502,COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CC1)CC2,0,0.28396642,13523 -3513,Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCCC3)[nH]c(=O)c2c1C,0,0.2355465,16278 -3514,O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2,0,0.3411478,11024 -3521,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.23830079,16092 -3532,COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1,0,0.21147491,17784 -3540,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,0,0.12449786,24319 -3546,O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCCCC1,0,0.22153433,17136 -3549,COc1cc(S(=O)(=O)N(Cc2cccs2)C2CC2)ccc1-n1cnnn1,0,0.17238638,20618 -3555,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,0,0.28236052,13612 -3560,COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)NC1CCCC1,0,0.4732995,6794 -3563,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCOC(C)(C)C1,0,0.096576415,26442 -3567,COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)N1CC(C)CC(C)C1,0,0.4235248,8123 -3581,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Oc2ccccc2)cc1,0,0.6250821,3507 -3592,Cc1nc2nc[nH]n2c(=O)c1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.12293876,24459 -3593,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.4093598,8553 -3594,Cc1ccc2nsnc2c1S(=O)(=O)NC1CC1,0,0.32490003,11701 -3598,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)NCc3ccccc3)nc2n1,0,0.30580142,12550 -3601,O=C(NCc1ccccc1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1,0,0.3516149,10634 -3609,COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)ccc1-n1cnnn1,0,0.3505483,10676 -3621,CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21,0,0.64821583,3051 -3643,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.05927556,28548 -3693,Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(=O)n(-c2ccccc2)n1C,0,0.07060173,28046 -3694,O=c1nc(N2CCCCC2)nc(Nc2ccccc2)[nH]1,0,0.20522489,18246 -3700,CC1=C(C)CC(C(=O)NCC(=O)c2ccccc2)C(C(=O)O)C1,0,0.15073231,22280 -3710,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccncc1,0,0.080017656,27547 -3714,Cc1nc(SCC(=O)N(C)C2CCCCC2)[nH]c(=O)c1Cc1ccccc1,0,0.07981307,27559 -3720,Cc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1Cc1ccccc1,0,0.16244505,21397 -3731,CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.13560207,23498 -3745,CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.15767403,21755 -3748,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.17772512,20189 -3757,Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1,0,0.673335,2641 -3763,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc2ccccc2c1,0,0.6317681,3361 -3787,O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccco1,0,0.093269505,26682 -3794,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14541313,22728 -3827,O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccs1,0,0.23933344,16033 -3841,CC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O,0,0.3992886,8890 -3865,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1,0,0.26136944,14720 -3874,CC1(C(=O)O)CCC(C(=O)NC2CCCCC2)C1(C)C,0,0.110239655,25411 -3897,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCCC1,1,0.12366703,24395 -3908,Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)n2)o1,0,0.49834242,6224 -3931,Nc1nc(SCC(=O)NC2CCCCCC2)[nH]c(=O)c1-c1ccccc1,0,0.26650658,14458 -3936,O=S(=O)(N1CCCCC1)N1CCNCC1,0,0.20404536,18328 -3940,CCOc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1,0,0.76457787,1270 -3942,COc1ccc(CNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1,0,0.6187609,3620 -3955,Cc1ccc(-c2noc(=O)n2CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1,0,0.23776856,16130 -3959,CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,0,0.09035373,26867 -3964,O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,0,0.06622087,28256 -3974,O=C(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.16093668,21511 -3978,Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12,0,0.29259497,13127 -3984,O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.19063117,19246 -3985,CC1CCCC(C)N1C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.2091858,17943 -3991,O=C(O)c1cccnc1NC1CCCC1,0,0.16203216,21431 -4006,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1OC,0,0.24618009,15600 -4014,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1,1,0.056574713,28642 -4042,O=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1,0,0.625623,3489 -4043,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.09905581,26262 -4051,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1,0,0.3237318,11749 -4054,Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4)cc23)cc1,0,0.6471578,3078 -4058,O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1,1,0.08613725,27151 -4061,Cc1sc2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccccc3)c2c1C,0,0.5457199,5116 -4072,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)NCCc3ccccc3)nc2n1,0,0.15209512,22192 -4080,Oc1ccc(N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1,0,0.11746391,24852 -4083,O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1,0,0.32103845,11883 -4084,O=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCO2,0,0.16646144,21089 -4089,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc2c(c1)OCO2,0,0.108872876,25544 -4094,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.18851428,19414 -4103,O=C(NCc1ccco1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.16472973,21228 -4104,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc2ccccc2c1,0,0.6336827,3317 -4116,CC(Cc1ccccc1)NC(=O)C1(c2ccccc2)CCOCC1,0,0.3075294,12467 -4123,O=C(N(Cc1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.38546336,9394 -4127,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2,0,0.29869992,12854 -4134,O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2,0,0.43701228,7717 -4151,O=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21,0,0.21845134,17330 -4156,COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)cc1,0,0.39300212,9114 -4158,O=C(CN1CCCCCC1)N1c2ccccc2C=Cc2ccccc21,0,0.4690014,6897 -4159,O=c1oc(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.81695354,670 -4163,O=S1(=O)CCC(N2CCOCC2)C1,0,0.1371912,23391 -4184,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)nc(C)n1,0,0.60819083,3820 -4205,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1,0,0.25742322,14939 -4213,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1,0,0.5606746,4796 -4227,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)cc1,0,0.2026573,18412 -4229,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCc1cccs1,0,0.09431461,26610 -4234,O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1,0,0.123080246,24445 -4243,Cc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(C)c(C)sc2n1,0,0.6250431,3508 -4252,O=C(CSc1nc2cccnc2n1Cc1ccccc1)N1CCCC1,0,0.11228469,25255 -4263,O=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,0,0.6011257,3969 -4271,Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1,0,0.57240397,4551 -4278,Cc1ccc(-c2nnn(CC(=O)NCC3CC3)n2)o1,0,0.11601565,24973 -4283,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)no1,0,0.07848558,27633 -4284,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccccc1,0,0.17965443,20058 -4287,O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1cccc2ccccc12,0,0.25336295,15171 -4297,Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1,0,0.59839916,4028 -4298,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCCCC1,0,0.07265825,27944 -4299,O=C(NC1CC2CCC(C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.081791654,27421 -4310,COC(=O)c1sc(NC(=O)COc2cccc3ccccc23)nc1C,1,0.3943034,9064 -4314,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccccn1,0,0.29743862,12912 -4323,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccncc1,0,0.17783737,20182 -4327,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1,0,0.123888046,24381 -4337,O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,0,0.20770818,18055 -4341,O=C(Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21)NC1CCCC1,0,0.1426943,22966 -4343,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NC1CCCCC1,0,0.28268036,13594 -4350,Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1,0,0.34012625,11079 -4353,O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCOCC1,0,0.1361601,23462 -4363,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1,0,0.18280108,19819 -4365,Cc1ccc(C(c2nnnn2C2CCCCC2)N2CCN3CCCC3C2)cc1,0,0.12639433,24175 -4371,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN4CCCC4C3)cc2c1,0,0.19862539,18684 -4374,CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1,0,0.2064654,18154 -4376,CN(CCO)c1c2c(nc3cc(-c4cccc(F)c4)nn13)CCCC2,0,0.5940372,4101 -4378,Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN3CCCC3C2)cc1,0,0.12422355,24347 -4379,CSc1nc(C)cc(Oc2ccc(OCCOc3ccccc3)nn2)n1,0,0.35907805,10354 -4398,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2ccccc2c1,0,0.18954608,19335 -4401,O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1,0,0.08715713,27079 -4404,Cc1nc(SCC(=O)Nc2c(C)nn(C)c2C)c2cnn(-c3ccccc3)c2n1,0,0.36173278,10242 -4405,c1ccc(Nc2nc(-c3ccccn3)cs2)cc1,0,0.44915956,7400 -4410,Cc1nn(C)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1,0,0.3438309,10920 -4420,Cc1ccc(-c2cnc(NC(=O)CCC(=O)N(C)Cc3ccccc3)n2C)cc1,0,0.19276963,19090 -4441,O=C(NC(=S)N1CCCCC1)c1cccnc1,0,0.09911726,26254 -4452,O=C(NC(=S)NC1CC1)c1cccnc1,0,0.1780059,20174 -4459,Cc1sc(NC(=O)CSc2nnnn2C2CCCCC2)c(C#N)c1C,0,0.11446562,25082 -4514,Cc1[nH]nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.24092063,15919 -4517,Cc1[nH]nc(N2CCCCC2)c1[N+](=O)[O-],0,0.2426661,15813 -4544,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1cccc2ccccc12,0,0.51020163,5940 -4548,O=C(NC1CCCCC1)NC1CC2CCCC(C1)N2C1CCCC1,0,0.14613862,22665 -4567,OCCN1CCOCCOCCN(CCO)CCN(CCO)CC1,0,0.19736128,18775 -4568,O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1,0,0.07453954,27846 -4573,O=C(Cc1cccs1)NCc1cccnc1,0,0.2395552,16019 -4574,CC1(C)CC(NCc2ccc3c(c2)OCO3)CCO1,0,0.18478508,19689 -4578,CN1CCOCCOCCN(C)C1=O,0,0.21085443,17819 -4583,NC(=O)CN1CCOCCOCCOCCOCCOCC1,0,0.14934884,22394 -4585,CC1(C)CC(O)(CNCc2ccc3c(c2)OCO3)CCO1,0,0.20283237,18398 -4587,Cc1cc(C)n(C(=O)CCCCCCCCC(=O)n2nc(C)cc2C)n1,0,0.35976347,10320 -4596,OC(CN1CCCCC1)CN1CCCCC1,0,0.2007857,18540 -4609,O=C(c1ccc2c(c1)OCO2)N1CCCC1,0,0.07620749,27763 -4613,Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1,0,0.22313389,17034 -4623,O=C(NCc1ccccc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.42150912,8178 -4630,OC(COc1cccc2ccccc12)CN1CCCC1,0,0.21138512,17790 -4634,CC1(C)Cc2c(ccc3ccccc23)C(=O)N1,0,0.38827252,9292 -4639,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccnc2)CC1,0,0.09975892,26211 -4642,Cc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18311496,19798 -4649,O=C(Cn1nnc2ccccc21)N1CCCCC1,0,0.086367,27133 -4658,CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1,0,0.38640776,9369 -4660,O=C(c1cccs1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.16411853,21281 -4680,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.17065151,20745 -4682,O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1,0,0.39094776,9187 -4685,Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.7791388,1112 -4687,O=[N+]([O-])c1ccc(-c2ccc(C=Nc3cccc4ccccc34)o2)cc1,1,0.88839805,159 -4692,N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.29665226,12942 -4709,O=C(CN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.20552005,18224 -4711,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccccc1,0,0.6472032,3075 -4718,COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.40833464,8606 -4728,Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccccc2)C3CCC1,0,0.7633383,1282 -4778,O=C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1,0,0.10625026,25716 -4799,COc1nc(OC)nc(N2CCCCCC2)n1,1,0.27627906,13927 -4800,O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.4344162,7794 -4805,O=c1c2c(n3cnnc3n1C1CCCCC1)-c1ccccc1CC21CCCCC1,0,0.19296235,19069 -4825,Cc1ccc2cccc(NC(=S)NC(=O)c3ccn(C)n3)c2n1,0,0.38332054,9459 -4839,CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1,0,0.8447725,424 -4845,O=C(Nc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2,0,0.34743828,10783 -4846,Cc1c(Cc2ccccc2)sc(NC(=O)c2ccco2)c1C(N)=O,1,0.6644293,2796 -4855,CCOC(=O)C1=C(C)N=c2sc(=C(C)C)c(=O)n2C1c1ccc(N(C)C)cc1,0,0.2065854,18147 -4861,c1ccc2c(c1)CC1(CCCCC1)n1nnnc1-2,0,0.18450142,19715 -4879,CCCC1CC(C)(C(=O)CSc2n[nH]c(-c3ccccc3)n2)OC1=O,0,0.15557964,21931 -4886,CC1CCN(CC(=O)n2c3c(c4ccccc42)CCCC3)CC1,0,0.45368665,7275 -4889,COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1,0,0.5237179,5602 -4903,CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc(NC(=O)N3CCCC(C(=O)N(CC)CC)C3)cc2)C1,0,0.11335018,25176 -4908,Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)c(=O)n(-c2ccccc2)n1C,0,0.24123898,15906 -4914,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(SC2=NCCS2)n1,0,0.7521345,1426 -4917,COc1ccc2c(c1)CC/C(=C\Nc1ccc3c(c1)OCO3)C2=O,0,0.62438107,3523 -4920,S=C1NCCOCCOCCOCCOCCN1,0,0.20842162,18005 -4922,C[N+]12CCCCC1C(COC(=O)c1ccc3c(c1)OCO3)CCC2,0,0.13929424,23217 -4925,O=C(NCCCCCCNC(=O)N1CCCCCC1)N1CCCCCC1,0,0.15708257,21806 -4935,O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1C(F)(F)F,0,0.27489984,13996 -4946,O=c1c([N+](=O)[O-])c(NC2CCCCC2)c2ccccc2n1-c1ccccc1,0,0.42169303,8170 -4948,Cc1cc(C)n(C(=O)CCCCCCCC(=O)n2nc(C)cc2C)n1,0,0.35976347,10321 -4958,CC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1,0,0.49761367,6244 -4962,NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3,0,0.84696496,407 -4970,O=C(CSC1=NCCS1)Nc1nc2ccccc2s1,0,0.42506394,8077 -4971,O=C(NC(C(=O)c1ccccc1)n1c(=O)cc[nH]c1=S)c1ccccc1,0,0.14880186,22444 -4980,Cc1sc2ncnc(N3CCOCC3)c2c1C,0,0.3368257,11205 -4994,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.10198202,26042 -4998,Cc1cc(C)c(NC(=O)CN(C2CCCCC2)C2CCCCC2)c(C)c1,1,0.17433557,20456 -5002,O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1,0,0.39094776,9188 -5014,Cc1cc(NCc2ccccn2)nc2ccccc12,0,0.43448728,7790 -5035,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccco1,0,0.18650422,19555 -5044,CC1=C(C#N)C(c2cccnc2)C2=C(CC(c3ccc(Cl)cc3)CC2=O)N1,0,0.5523193,4967 -5054,c1cc2c3c(cccc3c1)NC1(CCCCC1)N2,0,0.28514856,13476 -5056,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12,0,0.28554976,13453 -5057,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1,0,0.07911421,27592 -5061,O=C1NC2(CCCCCC2)Cc2ccccc21,0,0.31657267,12087 -5062,CC(Cc1ccccc1)NC(=O)C1CCCNC1=O,0,0.10968296,25466 -5066,CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C,0,0.26724604,14412 -5070,c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1,0,0.6264771,3473 -5076,OC(CC1CC12c1ccccc1-c1ncccc12)(c1ccccc1)c1ccccc1,0,0.7558622,1379 -5078,O=C(NCCc1ccccc1)C(=O)NC1CCCCC1,0,0.16216065,21423 -5081,Cc1cc(C)c(COCc2cc(/C=N/O)c(C)cc2C)cc1/C=N/O,0,0.8970269,118 -5082,O=c1c2ccccc2nc2n1C1(CCCCC1)Cc1ccccc1-2,1,0.5308678,5447 -5085,O=C1CC(c2ccccc2)CC2=C1C(c1ccccn1)Nc1ccccc1N2,0,0.5347181,5360 -5093,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,0,0.19498375,18938 -5100,Cc1cc(=O)n(C)c(=O)n1CCCCCCN1CCCC1,0,0.30332395,12652 -5105,Cc1ccc2ccc(C3C(=O)c4ccccc4C3=O)nc2c1,0,0.79087293,960 -5112,O=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccco1,0,0.4336025,7814 -5120,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.17065151,20746 -5128,Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C,0,0.49493572,6299 -5131,O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1,0,0.5536213,4943 -5141,CCOC(=O)c1oc2ccc(CNC3CCCCC3)c(Cl)c2c1C,1,0.5610929,4783 -5149,N#Cc1c(/N=C/c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1,0,0.85330164,352 -5172,CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(F)cc1,0,0.7149798,1997 -5174,Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCC1,0,0.22255318,17066 -5185,CC1=CC2(O)OCCN(CCO)C2=CC1=O,0,0.13160296,23802 -5208,CC(=O)N1N=C(c2ccncc2)OC12CCCCCC2,0,0.0999874,26201 -5212,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3,0,0.38865995,9278 -5213,Cc1ccc(-n2c(-c3ccccc3)nnc2-c2cccs2)cc1,0,0.6481703,3053 -5222,c1ccc(CNCCc2ccc3c(c2)OCO3)nc1,0,0.22951148,16651 -5223,COc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.14012028,23159 -5231,O=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.38689965,9346 -5234,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C,0,0.60433024,3893 -5235,O=C(Nc1cccc2c1CCCC2)c1ccncc1,0,0.336338,11227 -5246,N#C/C(=C\c1ccc[nH]1)C(=O)NC1CC1,0,0.39176738,9151 -5251,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1,0,0.24170414,15879 -5260,CC1(C)Cc2c(ccc3ccccc23)-c2nnc(-c3cccnc3)n21,0,0.62692297,3462 -5262,O=C(N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccn1,0,0.8458643,415 -5263,C/C(CC1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\NC(N)=S,0,0.19714998,18794 -5270,c1coc(-c2nc3c([nH]2)CCc2nonc2-3)c1,0,0.43298474,7837 -5272,O=c1oc(-c2cccs2)nc2sc3c(c12)CCCC3,1,0.58931565,4200 -5282,CCOC(=O)CN(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1)c1ccccc1,0,0.13189949,23773 -5285,O=C(CN1CCCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2,0,0.5414037,5204 -5289,COc1ccc(C(C(=O)NC2CCCC2)N(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.15673992,21832 -5300,N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2,0,0.119676,24668 -5317,Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)no1,0,0.520267,5671 -5320,O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccccc1,0,0.20394097,18334 -5324,COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCOCC2)cc1OC,0,0.31101522,12333 -5326,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1,0,0.36141974,10255 -5334,O=C(Nc1nccs1)c1cccc(NC(=O)c2ccco2)c1,0,0.18581033,19610 -5341,COC(=O)c1ccc(C(=O)OCCCc2nc3ccc(N)cc3[nH]2)cc1,0,0.46156812,7074 -5346,S=c1[nH]nc(-c2cc3ccccc3o2)n1Cc1ccccc1,0,0.6765636,2588 -5350,C=CCn1c(O)c(C=NCCCOc2ccc(CC)cc2)c(=O)[nH]c1=S,0,0.7561732,1370 -5355,Cc1c(N=Cc2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.24637368,15587 -5359,COc1ccc(C2CC(=O)C=C(NC3CCCC3)C2)cc1,0,0.47521994,6742 -5364,O=C(Cn1c(=O)n(CC(=O)NCc2ccccc2)c2ccccc21)NCc1ccccc1,0,0.2909206,13203 -5373,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccnc1,0,0.2181232,17350 -5376,OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCC1,0,0.29332814,13094 -5377,CC12CCC(c3nnc(SCc4ccc(Cl)cc4)nc31)C2(C)C,0,0.2755492,13959 -5381,O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCCC1,0,0.03456503,29148 -5395,c1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1,0,0.3647116,10131 -5399,c1cc2nnnn2nc1N1CCCCCC1,0,0.19248685,19107 -5409,CC1CC2(CCCC2)[N+]([O-])=Cc2ccccc21,0,0.26858515,14327 -5410,CCN(CC)C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O,0,0.17019501,20777 -5413,O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccco1,0,0.26283222,14640 -5416,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc2ccccc2o1,0,0.87573093,217 -5423,c1cc2c(cc1CCNC1CCCCCC1)OCO2,0,0.18672492,19536 -5426,c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1,1,0.34568268,10856 -5432,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N,0,0.14387892,22853 -5438,Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1,0,0.5638307,4714 -5441,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc2c(c1)OCO2,0,0.18995363,19304 -5444,COc1cccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2OC)C(=O)c2ccco2)c1,0,0.27005672,14246 -5452,Cc1cc(C)c(NC(=O)CN2CCOCCOCCOCCOCC2)c(C)c1,0,0.14164625,23046 -5459,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1,0,0.16730154,21026 -5465,Clc1cccc2sc(-c3nnc(-c4ccccc4)o3)c(Cl)c12,0,0.71888185,1924 -5468,N=c1c2c3c(sc2nc2n1CCCCC2)CCCC3,0,0.46543854,6973 -5476,c1ccc(-n2nnnc2SCc2cccc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.5021894,6138 -5477,O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)NCc1ccccc1,0,0.13016543,23901 -5479,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1Cc1ccco1,0,0.34209526,10983 -5481,O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.72830427,1784 -5483,O=C(NC(NC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,0,0.21559803,17520 -5484,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccs2)CC1,0,0.21023199,17865 -5490,COc1cccc(NC(=O)C(=O)N2CCOCC2)c1,0,0.07162534,27992 -5492,OC(CNCC1CCCO1)COc1ccc(OCC(O)CNCC2CCCO2)cc1,0,0.2504791,15354 -5500,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1,0,0.06275333,28406 -5504,O=C1SCCc2c1n(Cc1ccccc1)c1ccccc21,0,0.60309047,3928 -5509,Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1,0,0.6670733,2752 -5515,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCCCCC1,0,0.33633786,11228 -5519,O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1,0,0.09684507,26427 -5521,CC(=O)NC1=NN(C(C)=O)C(C)(CS(=O)(=O)c2ccc3ccccc3c2)S1,0,0.3469982,10806 -5524,CC1(C)Cc2ccccc2C(NNC(=O)c2cccnc2)=N1,0,0.1702905,20773 -5526,CC1(C)Cc2ccccc2-c2nnc(-c3ccc4ccccc4n3)n21,0,0.647463,3068 -5541,Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2,0,0.76001394,1323 -5542,CC(=O)N1N=C(c2ccncc2)OC12CCCC2,0,0.10229155,26019 -5547,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCCNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.68660235,2435 -5555,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.09571465,26508 -5558,CCN(CC)C(c1ccc(F)cc1)c1nnnn1CC1CCCO1,0,0.13265859,23720 -5559,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1,0,0.11289026,25206 -5562,c1nnnn1C12CC3CC(CC(C3)C1)C2,0,0.25988257,14807 -5568,O=S(=O)(CCc1nc2ccccc2o1)c1ccc2ccccc2c1,0,0.6367969,3254 -5572,Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1,0,0.36081773,10283 -5579,COc1cc2[nH]c(=O)n(C3CCCCC3)c(=O)c2cc1OC,0,0.2202811,17206 -5586,CCc1nnc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)s1,0,0.21226454,17739 -5623,O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccco1)c1ccco1,0,0.5981678,4034 -5627,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)cc1OC,0,0.14924978,22403 -5629,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1,0,0.08031176,27527 -5631,O=C(NCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.28037444,13714 -5633,Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1,0,0.44107974,7617 -5636,CCCSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1,0,0.6742999,2624 -5637,CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O,0,0.23895067,16059 -5641,Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1,0,0.59923893,4009 -5642,COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC,0,0.48638922,6494 -5646,CCn1ncc(CNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C,0,0.4479233,7436 -5649,C(#CCN1CCOCC1)COC(c1ccccc1)c1ccccc1,0,0.27259877,14103 -5650,S=c1[nH]nc(COc2ccc3ccccc3c2)o1,0,0.48707414,6482 -5653,O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,0,0.30324727,12654 -5654,CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C,0,0.45787975,7178 -5659,COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1,0,0.23949195,16022 -5663,c1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1,0,0.6142333,3711 -5666,O=C(CSCC(=O)NC1CC1)Nc1ccc2ccccc2c1,0,0.1627439,21378 -5674,O=C(COC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.4458672,7496 -5678,Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1,0,0.3646216,10133 -5680,C=CCC(Nc1ccccc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC,1,0.16947994,20832 -5684,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.5830047,4336 -5685,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.13517277,23541 -5689,Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.4445217,7532 -5691,O=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1,0,0.66354734,2821 -5703,O=C1C(=O)N(CCN2CCCCC2)c2ccccc21,0,0.3918825,9150 -5705,O=C(CCN1CCOCC1)c1ccc2c(c1)OCCO2,1,0.4272457,8021 -5711,CC1(C)Oc2nc3ccccc3n2/C1=C\C#N,0,0.6171297,3660 -5716,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccco2)c1C#N,0,0.6290373,3413 -5718,CC1CC2(CCCCC2)[N+]([O-])=Cc2ccccc21,0,0.27018836,14238 -5728,Cc1cc2nc(SCCN3CCOCC3)[nH]c2cc1C,0,0.30085626,12761 -5733,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.04805594,28899 -5739,S=C1NC2=C(CCCC2)C2(CCCCC2)N1,0,0.24709404,15542 -5751,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.29093817,13197 -5767,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.32177842,11842 -5768,CCOC(=O)c1oc2ccccc2c1CN1CCN(C)CC1,0,0.3069931,12489 -5773,CC1SC(=NC(=O)C(C)N2C(=O)c3ccccc3C2=O)NC1=O,0,0.152344,22173 -5786,Cc1cc(C)n(CC(=O)n2c(C)c(C)c3ccccc32)n1,0,0.40125406,8823 -5787,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)OC1CCCCC1,0,0.34728295,10790 -5789,O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21,0,0.57295567,4539 -5791,O=C(c1ccc(C(=O)N2CCCCCC2)cc1)N1CCCCCC1,0,0.10984627,25447 -5794,O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccco1,0,0.54129654,5208 -5797,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccco1,0,0.06966795,28091 -5806,O=C(NCCCn1ccnc1)Nc1cccc2ccccc12,0,0.08057855,27505 -5813,O=C(NCc1ccco1)NC1CCCCC1,0,0.21846385,17329 -5821,Cc1cc(C)n(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.108925484,25540 -5828,COC(=O)c1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.3913455,9168 -5848,O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1,0,0.21992232,17233 -5853,O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1)OC1CCCCC1,0,0.16078678,21527 -5854,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)NCc1ccco1,0,0.22418912,16974 -5866,c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1,0,0.37205592,9887 -5868,NC(=O)c1noc(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)c1N,0,0.05271632,28784 -5892,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.07236253,27958 -5893,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.07700471,27717 -5894,Cc1cc2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12,0,0.15824138,21702 -5905,O=C(NC12CC3CC(CC(C3)C1)C2)C1CC(=O)N(c2ccccc2)C1,0,0.23957855,16018 -5908,O=C(NCc1ccco1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.18375455,19758 -5910,NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1,0,0.36140794,10256 -5921,CC(C)(C)OC(=O)NCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12,0,0.14803499,22497 -5926,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1,0,0.26408535,14567 -5929,O=C(Cc1ccccc1)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1,0,0.100493826,26161 -5934,O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1,0,0.06836667,28151 -5935,Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1,0,0.06822147,28158 -5938,O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccco1,0,0.18724787,19498 -5943,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2C)n1,0,0.07740407,27692 -5944,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.037600663,29105 -5952,CCC(c1nnnn1C1CCCC1)N1CCN(Cc2ccccc2)CC1,0,0.17518659,20373 -5954,COc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1,0,0.10266324,25978 -5962,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.09330466,26679 -5967,c1ccc(-c2cnc(SCCN3CCOCC3)n2CC2CCCO2)cc1,0,0.14277893,22960 -5968,CC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1,0,0.4815367,6600 -5971,COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1,0,0.30432433,12610 -5980,O=C1c2ccccc2C(=O)N1CC(O)CN1CCOCC1,0,0.16950311,20828 -5984,c1ccc2c(NC3=NCCCCS3)cccc2c1,0,0.22964856,16639 -5990,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1ccccc1,0,0.09652769,26443 -5991,CCOc1ccccc1C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1,0,0.098268926,26323 -5997,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1,0,0.16925725,20851 -6000,COc1cc(OC)cc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccno2)c2ccccc2)c1,0,0.20005788,18597 -6006,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCO2,0,0.36733732,10051 -6007,COc1ccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cc1,0,0.30651644,12516 -6011,Cc1ccc(C)c2c(SC(C)C(=O)NCc3ccco3)nc(-c3ccccc3)nc12,0,0.74577624,1505 -6015,O=C(c1ccccc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.17571728,20329 -6017,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccc2ccccc2c1)=C(Cl)Cl,0,0.42367837,8118 -6020,CCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc21,1,0.9469912,9 -6023,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)C1CCCCC1,0,0.31240752,12279 -6028,COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21,1,0.8977531,113 -6034,COc1ccccc1-c1ccc(NC2CCCC2)nn1,0,0.33854532,11141 -6039,O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2o1,0,0.6443226,3130 -6044,O=C1c2ccccc2-c2c1cccc2C(=O)N1CCOCC1,0,0.15341297,22071 -6054,O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCO2,0,0.38777286,9314 -6066,COc1ccc(-c2ccc(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1OC,1,0.8255592,591 -6069,Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)C(C(=O)NCCC(C)C)c1ccco1,0,0.24148206,15898 -6073,Nc1n[nH]c2c1C1(CCCC1)Cc1ccccc1-2,0,0.29241192,13140 -6074,Cc1ccc2c(c1)c1c(n2CC(O)Cn2ccnc2C)C(=O)CCC1,0,0.5280485,5502 -6079,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCSCC3)cc2c1,0,0.24780442,15511 -6084,O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccccc2s1,0,0.28308865,13567 -6087,Cc1nccn1CC(O)Cn1c2ccccc2c2ccccc21,1,0.52543724,5565 -6095,COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1,0,0.3709644,9927 -6102,c1ccc2c(CNc3ccc(CNc4ncn[nH]4)cc3)cccc2c1,0,0.5340428,5376 -6114,O=C(CC1CCCCC1)Nc1ncn[nH]1,0,0.1929543,19070 -6117,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2Cc2ccco2)cc1,0,0.1434857,22891 -6123,Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1,1,0.88456374,171 -6124,N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,0,0.38683155,9351 -6130,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.6173168,3655 -6132,O=C(NCCN1CCOCC1)c1ccc2ccccc2c1,0,0.21071589,17828 -6149,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,0,0.20585689,18193 -6150,CC(=O)N1N=C(c2ccncc2)OC12CCCCC2,0,0.0999874,26202 -6168,O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21,0,0.5612876,4774 -6174,CC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)N1,0,0.11125731,25342 -6183,Clc1ccccc1Cn1nnc2c(N3CCOCC3)nc(C3CC3)nc21,0,0.60995543,3784 -6189,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.33076948,11444 -6197,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NC4CCCCC4)C34C=CC2(C)O4)no1,0,0.30266848,12676 -6201,COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.731054,1749 -6202,CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccco1,0,0.28088602,13693 -6210,COCc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1,0,0.28487647,13488 -6212,O=C(NC1CCCCCC1)c1ccc(CN2CCOCC2)cc1,0,0.24160169,15893 -6217,O=C(CC1Sc2ccccc2NC1=O)OC(C(=O)NCCc1ccccc1)c1cccnc1,0,0.14307372,22932 -6219,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccco1,0,0.17721239,20223 -6224,O=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,0,0.12228434,24499 -6232,Cc1cc(C)nc(NC2=NCCS2)n1,0,0.13171245,23793 -6249,CC1CCCCC1NC(=O)C(=O)NCC1CCCO1,0,0.12101937,24585 -6262,Cc1c(NC(=O)CSc2ncn[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.098283835,26322 -6278,Cc1cc(NC(=O)C2C3C(=O)N(CC4CCCO4)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.11530063,25023 -6281,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,0,0.29294726,13107 -6299,CC(=O)N(Cc1c(C#N)c2ccccc2n1C)c1ccccc1,0,0.34439442,10898 -6322,COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19032663,19280 -6323,O=C(COC(=O)c1cnccn1)c1ccc2ccccc2c1,0,0.162536,21390 -6336,CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.17579661,20324 -6340,O=C(CNC(=O)c1ccco1)OCC(=O)c1cccc2ccccc12,0,0.09709472,26405 -6343,Cn1nnc2cc(C(=O)NC3CC3)ccc21,0,0.09624706,26470 -6356,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,0,0.40194458,8799 -6393,O=C(NC1CCCC1)c1ccccc1-c1nc2ccccc2[nH]1,0,0.44735023,7449 -6397,O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.10573669,25757 -6400,O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1)c1ccco1,0,0.32829493,11560 -6407,Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.16671449,21063 -6408,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1)C1CCC1,0,0.20137721,18495 -6412,C1CCN(c2c3c(nc4nnnn24)CCCC3)CC1,0,0.26332822,14621 -6420,C1CCc2c(nc3nnnn3c2NC2CCCC2)C1,0,0.28997728,13242 -6432,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1,0,0.1540226,22028 -6433,O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1c2ccccc2CCc2ccccc21,0,0.31704986,12066 -6441,O=C(CSc1nnnn1-c1cccc2c1CCCC2)NC1CCCC1,0,0.12764181,24091 -6448,CC1CCC(NC(=O)c2cnccn2)CC1,0,0.17386696,20495 -6452,Cc1cccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3O)c1,0,0.627324,3453 -6454,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.35469425,10522 -6469,Cn1nc(CC(=O)NCc2cccc3ccccc23)c2ccccc2c1=O,0,0.08505076,27218 -6479,Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cn1,0,0.10347845,25922 -6481,Cc1cc2ncn(C(=O)N3CCCC3)c2cc1C,0,0.113343395,25177 -6484,Cc1cc(NC(=O)c2cccc3ccccc23)cc(C)c1OCC(=O)N1CCOCC1,0,0.36828485,10020 -6485,CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.059387777,28542 -6513,O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCCC1,0,0.28924057,13282 -6531,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1,0,0.22245398,17074 -6539,CCCN1C(=O)SC(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.19087347,19234 -6542,Clc1cccc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1,0,0.7894982,974 -6548,CCN(CC)c1cc2nc(C)n(Cc3ccccc3)c(=O)c2cc1NC(=O)C1CC1,0,0.37914914,9610 -6566,CC(C)c1nc2ccc(NC(=O)C3CCCCC3)cc2[nH]1,0,0.39336824,9098 -6571,CN1CCN(CCC(=O)OC2CC3CCC(C2)N3C)CC1,0,0.1747478,20413 -6579,COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)cc4)c2=O)C(=O)CCC3)cc1,0,0.5884298,4223 -6586,COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1,0,0.120761834,24599 -6588,Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1,0,0.6154768,3689 -6589,CC(=O)Nc1nc2ccc(C(=O)NC3CCCCC3)cc2s1,0,0.17407817,20480 -6599,O=S1(=O)CC(O)C(N2CCCCC2)C1,0,0.20652476,18149 -6609,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)no1,0,0.053047042,28769 -6610,O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)NCc1ccccc1,0,0.15828565,21699 -6611,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1,0,0.11565775,24997 -6618,COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CCCCC3)n2)cc1,0,0.29092115,13202 -6619,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.0539239,28736 -6621,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)n1,0,0.48586416,6502 -6627,CC1(C)CC(NC(=O)c2cccc3ccccc23)CC(C)(C)N1,0,0.15364155,22051 -6628,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21,1,0.17831598,20149 -6631,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.21285705,17697 -6633,O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21,0,0.18806888,19439 -6635,c1cncc(-c2noc(CC3CCCCC3)n2)c1,0,0.10393149,25891 -6643,O=C(N1CCCC1)C12CCC3CC(CC(C3)C1)C2,0,0.13778046,23337 -6652,CC1CC(C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1,0,0.21798952,17359 -6653,O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1,0,0.2837325,13539 -6657,Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCOCC4)n3n2)cc1,1,0.75583166,1380 -6659,COc1ccc(-c2ccnc(SCC(=O)Nc3ccccn3)n2)cc1,0,0.26400563,14573 -6660,O=C(NCCN1CCCCC1)c1ccco1,0,0.21489452,17564 -6683,COCCN(Cc1cc2ccc(C)cc2n2nnnc12)Cc1nnnn1C(C)(C)C,0,0.574115,4510 -6687,CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(CCN2CCOCC2)CC1,0,0.6100073,3781 -6689,CCN1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,0,0.22654109,16840 -6697,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cccc2ccccc12,0,0.109800376,25451 -6701,CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1,0,0.16775896,20967 -6702,O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1,0,0.08180911,27420 -6704,O=C(NC1CCCC1)C1CCN(c2nccs2)CC1,0,0.17096592,20723 -6711,O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1,0,0.7289768,1776 -6713,O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.24744117,15524 -6716,O=C(c1ccc(CN2CCOCC2)cc1)N1CCCCC1,0,0.14196585,23026 -6725,CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(C(F)(F)F)ccc54)CC3)sc2c1,0,0.5721986,4556 -6727,CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2nnnc2N1,0,0.18514639,19663 -6731,Cc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)no1,0,0.10221265,26029 -6768,Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1,0,0.35594317,10481 -6770,CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)NC2CCCC2)c1C,0,0.34387422,10918 -6775,O=C(NCc1ccncc1)C1COc2ccccc2O1,0,0.1491857,22408 -6782,Cn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O,0,0.094165824,26623 -6789,O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCCC1,0,0.21391493,17626 -6811,Cn1ncc2c(Nc3cccc4ccccc34)ncnc21,0,0.4586152,7157 -6816,c1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21,0,0.5994618,4003 -6833,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1,0,0.63159496,3363 -6840,Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1,0,0.46932536,6888 -6855,O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1,0,0.26894897,14307 -6856,O=C(NCc1ccc2c(c1)OCO2)C1COc2ccccc2O1,0,0.2933959,13091 -6866,CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(C)cs1,0,0.16642258,21092 -6877,O=C1c2cccc3cccc(c23)C(=O)N1c1ccncc1,0,0.40747452,8637 -6905,Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1C,0,0.34322792,10947 -6907,O=C(C1CC=CCC1)N1CCN(C(=O)C2CC=CCC2)CC1,0,0.13068269,23859 -6915,CC(C)(C)n1nnnc1C(c1ccncc1)N(Cc1ccccc1)Cc1ccco1,0,0.16497871,21206 -6917,Cc1nc(-c2cccc(NC(=O)c3cccs3)c2)cs1,0,0.3625193,10211 -6921,Fc1ccc(C2=CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,0,0.32746184,11595 -6928,c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCN4CCCC4C3)cc2c1,0,0.19862539,18685 -6935,O=C(Cc1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.12759773,24094 -6937,O=C(c1c(F)cccc1F)N(Cc1ccccn1)C1CC1,0,0.26396582,14576 -6941,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1,0,0.7139496,2016 -6944,Clc1ccccc1CN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCC1,0,0.40538165,8704 -6945,c1ccc(CN(Cc2cccs2)C(c2cccs2)c2nnnn2C2CCCC2)cc1,0,0.17756614,20200 -6951,c1csc(C(c2nnnn2C2CCCC2)N2CCCC3(CCCCC3)C2)c1,0,0.08462057,27246 -6954,O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1Cl,0,0.7411464,1577 -6956,Fc1ccc(C(c2nnnn2C2CCCC2)N(Cc2ccco2)CC2CCCO2)cc1,0,0.10916988,25512 -6976,CC1CCN(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)CC1,0,0.10893904,25538 -6977,OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,1,0.7842087,1049 -6998,O=C(Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1,0,0.18195708,19881 -7004,COCCN(C(=O)C1CCC1)c1nnc(-c2cccnc2)s1,0,0.20358177,18359 -7020,Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1,0,0.46052757,7096 -7027,CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1,0,0.114505865,25078 -7032,CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1,1,0.68449956,2469 -7040,c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1,1,0.818186,659 -7072,CC1(C)CC(NC(=O)CC(c2ccccc2)c2ccccc2)CC(C)(C)N1,0,0.17984784,20046 -7090,O=C(NCCc1ccccc1)c1cc2sccc2n1Cc1ccccc1,0,0.52444756,5590 -7092,Cc1ccccc1C(=O)NC1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.1199736,24645 -7094,O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccccc1,0,0.7887243,983 -7095,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2)nc2c1cnn2-c1ccccc1,0,0.6294251,3407 -7097,Cc1cc(C)nc(Nc2n[nH]c(-c3cccc4ccccc34)n2)n1,0,0.62545776,3499 -7107,O=C(NCc1cccnc1)C1COc2ccccc2O1,0,0.1953303,18915 -7108,N#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)c1,0,0.10222278,26025 -7117,O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1cccc2ccccc12,0,0.24031416,15968 -7119,Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.14479648,22777 -7122,O=C(Nc1cccnc1)C1COc2ccccc2O1,0,0.22430196,16968 -7127,CCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2,0,0.1434143,22899 -7145,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc2ccccc2c1,0,0.7993648,860 -7146,COc1ccccc1N1CCN(C(=O)c2cc3sccc3n2C)CC1,0,0.4589752,7145 -7151,O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)CC1,0,0.37123373,9914 -7152,O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1,0,0.8051452,785 -7173,CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1,0,0.28973547,13257 -7174,Nc1nnc(C(c2ccccc2)c2ccccc2)s1,0,0.3251412,11687 -7182,O=C(Nc1cccc2ccccc12)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.10366401,25912 -7185,O=C(Nc1ncc(Cc2ccccc2)s1)C1COc2ccccc2O1,0,0.5394513,5255 -7186,c1coc(CN2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)c1,0,0.09516062,26551 -7187,O=C(NCc1cccnc1)c1ccc(COc2cccc3ccccc23)o1,0,0.54589045,5111 -7189,CC(C)c1ccc(CN2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.22265832,17063 -7194,CN1CCN(C(=O)C(C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1,0,0.09324547,26684 -7198,O=c1onc(-c2cccs2)n1Cc1ccccc1,0,0.48245317,6572 -7201,O=C(CSc1nnnn1C1CCCC1)NCc1ccccc1,0,0.112237245,25261 -7213,COc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC,0,0.83068043,543 -7227,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C1CCCC1,0,0.08928026,26947 -7229,Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21,0,0.31654084,12088 -7234,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1,0,0.15629497,21871 -7235,COc1ccc(C(=O)Nc2cc(C)nc3ccccc23)cc1OC,0,0.6197857,3599 -7241,CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1,0,0.43700045,7718 -7242,Cc1nnc(NCc2ccco2)s1,0,0.116729066,24918 -7250,CC1(C)CC(C)(c2ccc(O)cc2O)N(c2ccc3ccccc3c2)C(=S)N1,0,0.8554402,338 -7274,Cc1ccc2c(c1)c1c(n2C)-c2[nH]ncc2CC1,0,0.66333526,2826 -7276,O=C1CCCCN1CCc1c[nH]c2ccccc12,0,0.15161797,22224 -7279,S=C1NCCOCCOCCOCCOCCNC(=S)NCCOCCOCCOCCOCCN1,0,0.1844572,19719 -7283,COc1ccc(OCc2cccc(C(=O)Nn3cc([N+](=O)[O-])cn3)c2)cc1,0,0.34805724,10762 -7288,COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0,0.6961827,2281 -7304,S=C1NCCOCCOCCOCCNC(=S)NCCOCCOCCOCCN1,0,0.17322814,20550 -7307,O=C(Cc1noc2ccccc12)Nc1ccc2ccccc2c1,0,0.3337073,11330 -7318,c1ccc(C2Nc3ccccc3Oc3ccccc32)cc1,0,0.59233886,4141 -7319,CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2sccc21,0,0.12712812,24134 -7323,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccccc1,0,0.19548468,18904 -7327,O=C1NC(c2cccnc2)Nc2sc3c(c21)CCCC3,0,0.33756202,11178 -7328,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccncc1,0,0.116087765,24964 -7334,COc1cc(C2Nn3c(nnc3-c3ccccc3OC)S2)ccc1O,0,0.49229655,6356 -7339,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.28025934,13720 -7344,O=C(CCc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.1851881,19655 -7364,O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.29067305,13215 -7368,CSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1,0,0.50742584,6008 -7389,COc1nc(NC2CCCCC2)nc(N2CCCCCC2)n1,0,0.38836622,9287 -7392,Cn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1,0,0.19435655,18980 -7399,CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F,0,0.1273823,24105 -7413,CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)O,0,0.06791372,28179 -7420,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,0,0.18728916,19494 -7430,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20941624,17926 -7448,O=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21,0,0.13132142,23821 -7458,CC1(C)CC(=O)C=C(NNC(=O)C2CCCCC2)C1,0,0.08133385,27450 -7460,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc3ccccc23)C1,0,0.3174083,12045 -7469,O=c1ccnc(Sc2ncccc2[N+](=O)[O-])[nH]1,0,0.227924,16759 -7470,Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc32)c1C(=O)OC(C)C,1,0.7439577,1541 -7487,Cc1ccc(-n2[nH]c(C)c(/C=C3/C=Nc4ccccc43)c2=O)cc1C,0,0.8454402,418 -7495,COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1)C2=O,0,0.8649038,279 -7506,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.17564557,20337 -7508,O=C(CO/N=C/c1ccccc1)N1c2ccccc2Oc2ccccc21,0,0.64384454,3140 -7526,CCN(CC)c1c2c(c(C#N)c3nc4ccccc4n13)CCC2,0,0.74769056,1486 -7527,COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2,0,0.37853163,9620 -7537,O=C(CN1C(=O)c2cccnc2C1=O)c1ccccc1,0,0.15235555,22170 -7549,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1,0,0.3277217,11584 -7556,CCOC(=O)Cn1c(=O)c(-c2ccccc2NCc2ccccc2)nc2ccccc21,0,0.58258796,4344 -7568,O=C1c2ccccc2C(=O)C12OC(c1ccccc1)C1(C(=O)c3ccccc3C1=O)C2c1ccc([N+](=O)[O-])cc1,0,0.4307377,7909 -7578,O=S(=O)(NN=C1CCCCCCC1)c1ccc(Br)cc1,0,0.28778234,13349 -7584,CC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnnn21,0,0.42050472,8207 -7587,COc1nc(NCc2ccco2)nc(NC2CCCCC2)n1,0,0.25721928,14950 -7596,O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12,0,0.6574221,2910 -7605,Cc1cc2n(n1)SC(Nc1cccc3ccccc13)N2,0,0.44285345,7571 -7611,O=C(c1ccccc1Sc1cccc2ccccc12)N1CCOCC1,0,0.28299916,13574 -7612,O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1,0,0.19223674,19123 -7613,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.197258,18785 -7614,Cc1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1,0,0.8265026,584 -7617,CN1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1,0,0.1993584,18632 -7618,O=C(c1cnc2c(c1)COc1ccc(Cl)cc1-2)c1ccccc1O,0,0.7612103,1304 -7623,CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)SC1=Nc1ccccc1,1,0.7308585,1753 -7627,Cc1ccccc1NC(=O)CCSc1nnnn1-c1ccccc1,0,0.12801905,24071 -7631,Clc1ccc(C2=CSC3=Nc4cccc5cccc(c45)N23)cc1,0,0.8815065,185 -7661,COc1ccc(S(=O)(=O)N(n2c(C)nnc2-n2nc(C)cc2C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.3393999,11106 -7672,N#Cc1c(/N=C/c2cc3ccccc3s2)sc2c1CCC2,0,0.80714387,765 -7679,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1,0,0.6373098,3248 -7682,CC(=O)N1CCn2c3ccc(C)cc3c3cccc1c32,0,0.52717537,5526 -7683,Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4Cc4ccccc4)cc3s2)c(C)c1,0,0.65420425,2956 -7692,COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccccc3)nc3c2CCCC3)cc1,0,0.85710126,325 -7697,O=C1CCC2c3ccc4ccccc4c3CCN12,0,0.33932537,11111 -7698,O=c1nc2n(c3ccc(Br)cc13)CCS2,0,0.36324868,10183 -7707,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1916883,19171 -7715,O=C(CCC(=O)c1cccs1)c1cccs1,0,0.20531698,18240 -7725,c1cc2c(cc1CCNC1C3CC4CC(C3)CC1C4)OCO2,0,0.39721316,8962 -7728,O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCCC1,0,0.35784724,10410 -7730,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1,0,0.2974269,12914 -7733,C=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O,0,0.71128464,2053 -7736,COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(=O)cc23)cc1,0,0.667029,2755 -7737,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCC1=CCCCC1,0,0.10523536,25793 -7738,CCc1cc2c(=O)[nH]c(N3CCOCC3)nc2s1,0,0.22611779,16865 -7739,O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.25362456,15149 -7741,O=C(CN1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.41303825,8442 -7755,O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1,0,0.11079071,25374 -7762,Cc1ccc2cccc(NC(=S)NC(=O)c3ccnn3C)c2n1,0,0.4250289,8079 -7765,COC(=O)c1sccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.15063381,22287 -7771,O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.24498089,15680 -7780,CCOC(=O)c1nnn(CC(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2)c1C(=O)OCC,0,0.35819274,10392 -7805,Cc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1,0,0.73898935,1605 -7822,COCCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)SC1=Nc1ccccc1,0,0.7196045,1906 -7825,CN=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1C,0,0.7281793,1787 -7832,COc1cccc(C(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c1,0,0.6694341,2710 -7840,Brc1ccc(-c2nnc(-c3cccnc3)c3conc23)cc1,0,0.5688837,4620 -7851,COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.20464253,18290 -7857,Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br,1,0.18716623,19504 -7874,C=CCN1C(=O)S/C(=C/c2ccsc2)C1=O,0,0.5885595,4222 -7881,Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=Nc1ccc(Cl)cc1,0,0.85688597,326 -7890,CC1C(=O)CCCCCCCCCC2C1(N1CCOCC1)CS2(=O)=O,0,0.1557455,21923 -7897,O=C1CCCc2nn(-c3ccccc3)nc21,0,0.2608436,14744 -7908,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cnccn1,0,0.23717636,16167 -7941,O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1,0,0.4882475,6447 -7947,O=C(Cc1ccccc1)NC(NNc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.40639657,8673 -7948,O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.17666906,20263 -7955,CCOC(=O)C[n+]1c(C)ccc2c1CCC2,0,0.43794414,7695 -7959,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,0,0.7050872,2143 -7968,CC1(C)OC(=O)N2CCc3ccccc3C21C,0,0.2753059,13971 -7970,O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)nn3)CC2)cc1NC1CC1,0,0.48308563,6561 -7975,c1ccc(-n2nnnc2-c2cnc(-c3ccncc3)nc2-c2cccs2)cc1,0,0.5485826,5048 -7976,O=C(c1ccc2ccccc2c1)c1c[nH]cc1-c1ccccc1,0,0.7587315,1339 -7989,O=C(c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)N1CCCCC1,0,0.06997116,28072 -7994,COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1ccc(F)cc1,0,0.65668076,2925 -7995,S=C1COC(c2ccccc2)N1c1ccccc1,0,0.3340685,11320 -8007,O=C(c1c[nH]cc1-c1ccccc1)c1cccc2ccccc12,0,0.67649347,2591 -8010,N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCCC2,0,0.45734617,7191 -8016,O=C1Nc2ccccc2/C1=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2,0,0.75691706,1360 -8018,O=C(Oc1cccc2ccccc12)c1ccncc1,0,0.22767074,16772 -8020,S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1,0,0.29704946,12922 -8021,CC(=O)c1cc(C(c2csc(C(C)=O)c2)c2csc(C(C)=O)c2)cs1,0,0.41993225,8224 -8027,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CC1,0,0.098396815,26313 -8038,O=C(NCC1(c2ccccc2)CCCC1)C(=O)NCC1(c2ccccc2)CCCC1,0,0.27871114,13794 -8052,c1ccc(C2OC3c4cccc5cccc(c45)C3N2c2ccccc2)cc1,1,0.60843676,3814 -8053,c1ccc(Nc2ccc3c4c(cccc24)CC3)cc1,0,0.745517,1515 -8075,COC(=O)C(C)Sc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O,0,0.74664295,1493 -8080,Cc1ccc(C(=O)C(C(=O)/C=C/c2ccccc2)=C2SCCCS2)cc1,1,0.66965646,2706 -8115,c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1,0,0.7587879,1338 -8121,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccco1,0,0.2138517,17630 -8123,COC(=O)c1sccc1NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.19920996,18650 -8137,O=C(NCC1CCCO1)NC1CCCCC1,0,0.19792028,18737 -8142,Cc1occc1C(=O)NN=C1C2CC3CC(C2)CC1C3,0,0.34554738,10860 -8148,O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)OCCO2,0,0.13190709,23772 -8159,O=C(NC1CCCCC1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.1304014,23884 -8169,COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2,0,0.22517183,16919 -8171,O=C(Nc1cccs1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.17330912,20538 -8175,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1,0,0.36351815,10168 -8186,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)NCc3ccccc3)CC2)cc1,0,0.10241284,26006 -8193,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.107048966,25662 -8197,COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1,0,0.8681114,259 -8199,CCCCCCCC#Cc1ccccc1/C=N/S(=O)c1ccc(C)cc1,0,0.83729595,479 -8211,COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1cccs1,0,0.38778535,9313 -8216,COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N[C@H](C)C2CCCCC2)c1,0,0.29510456,13011 -8222,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1,0,0.16476598,21226 -8223,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1,0,0.19774178,18747 -8224,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1,0,0.1596078,21609 -8225,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1,0,0.54181325,5197 -8226,C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21,1,0.5904222,4174 -8227,COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1,0,0.7798328,1101 -8228,COc1cc(CCN2C(=O)N[C@@H](CCc3ccccc3)C(C(C)=O)=C2C)cc(OC)c1OC,0,0.42149773,8179 -8252,C=CC[C@@H]1C=C[C@H](O/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)[C@@H](CO)O1,0,0.33421242,11315 -8253,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1,0,0.37174046,9895 -8254,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.45504653,7243 -8255,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)NS(=O)(=O)c1ccc(C)cc1,0,0.46440443,7001 -8256,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1,0,0.16700935,21044 -8258,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1,0,0.42081016,8197 -8259,CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\O[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)[C@@H]3CC[C@H]2C1=O,0,0.114770114,25063 -8260,CC(=O)OC[C@H]1O[C@@H](O/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.26133984,14722 -8261,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.24380732,15738 -8262,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)OC,0,0.2732781,14076 -8263,CC(=O)OC[C@H]1O[C@@H](O/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.31332976,12228 -8264,CC(=O)OC[C@H]1O[C@H](C/C=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)C=C[C@@H]1OC(C)=O,0,0.24034889,15965 -8265,CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(C)=O,0,0.3095084,12390 -8266,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1,0,0.21727988,17407 -8267,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.4520344,7318 -8268,CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.15340798,22072 -8269,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1,0,0.52218664,5627 -8271,NC(=O)CC1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCCC(C(N)=O)NC(=O)[C@@H]2CCCN2C1=O,0,0.08949319,26934 -8273,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.07742174,27690 -8284,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1,0,0.17447698,20444 -8286,O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F,0,0.14124547,23071 -8304,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1,0,0.2268119,16824 -8309,C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1,0,0.31389406,12203 -8310,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1,0,0.2645871,14538 -8311,CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O,0,0.16922322,20856 -8312,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1,0,0.52535814,5566 -8313,C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O,0,0.2734973,14060 -8317,COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O,0,0.59776574,4041 -8320,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.09738805,26392 -8324,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1,0,0.5596885,4825 -8325,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.29531512,13002 -8326,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCC(=O)OC[C@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1,0,0.4555088,7233 -8333,COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)Nc1cc(OC)c(OC)c(OC)c1)C2=O,1,0.45101836,7344 -8334,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O,0,0.75709844,1358 -8372,CC(C)C1COC(c2cccc3ccccc23)=N1,0,0.32828614,11563 -8382,COc1ccc(OC)c([C@@H]2OCCC=C[C@H]2C)c1,0,0.28468522,13497 -8383,C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1,0,0.25485593,15080 -8384,CC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1,0,0.0988609,26277 -8385,CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1,0,0.23007792,16600 -8386,COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O,0,0.16722693,21035 -8389,COc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1,0,0.31618384,12109 -8430,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC1=O,0,0.12938088,23971 -8445,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1,0,0.16513728,21195 -8446,CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.10626003,25715 -8456,CC(=O)Nc1ccc([C@H]2[C@H](C)CC[C@H]3C(=O)N4[C@@H](CC[C@@H](C)[C@@H]4c4ccc(NC(C)=O)cc4)C(=O)N32)cc1,0,0.21706848,17422 -8457,C[C@H]1CC[C@H]2C(=O)N3[C@H](c4cccc(N5CCCC5=O)c4)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1cccc(N2CCCC2=O)c1,0,0.2327925,16432 -8462,Cc1ccc(-c2cccc(C(=O)NCCc3ccccc3)n2)c2ccccc12,0,0.6266376,3468 -8469,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.23763412,16139 -8471,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.08048214,27515 -8475,NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.17241955,20613 -8517,O=C(c1ccc(-c2ccccc2Cl)s1)N1CCOCC1,0,0.1642187,21277 -8527,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.08083996,27492 -8539,C/C(=N\Oc1cccc(F)n1)c1ccc(Cl)cc1Cl,0,0.480637,6620 -8548,COC(=O)c1c(/N=C/NOCc2ccc(Cl)cc2)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2,0,0.8446203,426 -8558,Cc1[nH]c2ccccc2c1Cc1nnc(SCc2ccccc2)o1,0,0.4848188,6518 -8559,O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.3194434,11952 -8560,O=C(CSc1ncn[nH]1)Nc1ccnc2ccccc12,0,0.23534477,16290 -8565,Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)C1(C)O,0,0.7387453,1609 -8588,O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCCC1,0,0.14950272,22374 -8595,CCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1,0,0.64611244,3094 -8622,FC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1,0,0.44287303,7568 -8629,O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCC1,0,0.071449235,28007 -8630,CC(C)(C)c1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc1,0,0.5005444,6180 -8631,COC(=O)/C(=C\Nc1ccc(Cl)c2ccccc12)c1ncc(C(F)(F)F)cc1Cl,0,0.8479336,397 -8644,O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl,1,0.58681315,4253 -8651,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.13042933,23880 -8652,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCCCCC1,0,0.31882364,11980 -8659,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2,0,0.13439351,23608 -8679,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.2441988,15717 -8688,CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)CC1,0,0.4025195,8776 -8689,CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1,0,0.60397667,3899 -8694,O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCOCC1,0,0.21639198,17468 -8697,Cc1ccn2cc(-c3cnoc3C)nc2c1,0,0.36938423,9980 -8703,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1,0,0.076772876,27726 -8709,COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\N(C)C,0,0.2995741,12822 -8716,c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1,0,0.66026735,2864 -8721,Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl,0,0.8190258,652 -8725,COC(=O)c1ccccc1S(=O)(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21,0,0.55213696,4970 -8736,O=C(N/C=N/OCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.60839885,3815 -8738,c1ccc(Cc2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.27144656,14155 -8748,COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1,1,0.513425,5864 -8768,O=C1CC(c2ccc(F)cc2)CC(O)=C1C1NCCc2ccccc21,0,0.6943897,2300 -8771,O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.29249552,13136 -8782,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCCC1,0,0.08256467,27365 -8785,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2ccccc2n1,0,0.57527673,4489 -8797,CC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1,0,0.5613181,4770 -8804,CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1,0,0.6928172,2318 -8810,O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1Cl,0,0.8652603,271 -8818,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n[nH]c1=S,0,0.46948344,6878 -8823,O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.5637183,4719 -8833,CSC1=NC2C(N1)N(C)C(=O)N2C,0,0.21188344,17765 -8837,CCN1N=C(c2ccccc2)Cn2c1nc1ccccc12,0,0.65923434,2883 -8845,CCc1cc2c(=O)nc3n(c2s1)Cc1ccccc1/C3=C(/O)c1ccccc1Cl,1,0.69500333,2295 -8846,Cc1nc2c(ccc3c2ccc2nc(C)sc23)s1,0,0.7653953,1260 -8847,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccccc1,0,0.71384656,2019 -8853,S=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12,0,0.58934104,4198 -8856,CCC1=NNC(=O)C(CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc21,0,0.2666474,14446 -8859,CC1(C)N=C(c2ccccn2)C(C)(C)N1O,0,0.20102972,18522 -8867,CC(C)Cn1c2c(c(O)c(C(=O)Nn3c(Cc4ccccc4)nc4ccccc4c3=O)c1=O)CCCC2,0,0.52437496,5592 -8878,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1,0,0.13260813,23726 -8885,O=C(O)C1C2C=CC(CC2)C1C(=O)O,0,0.13713701,23394 -8905,CSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1,0,0.35023975,10688 -8909,Cc1ccccc1CS(=O)(=O)c1cnc2ccccc2n1,1,0.4992631,6210 -8926,c1ccc(-c2nnc(-c3ccccn3)nc2NC2CCCCC2)cc1,1,0.51021606,5939 -8952,O=[N+]([O-])c1ccc(N2CCCC2)cc1N/N=C1\CN2CCC1CC2,0,0.2285006,16717 -8965,O=S(=O)(c1ccc2ccccc2c1)N1C=CC(C(F)(F)F)=NCC1,0,0.34879062,10741 -8973,CCOC(=O)c1cnc2ccc(C)cc2c1OCc1cc(F)cc(F)c1,0,0.8309689,536 -8980,O=C(Oc1ccc2c(c1)C(=O)c1ccccc1CO2)c1ccccc1,0,0.595579,4075 -8981,COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.7811365,1080 -8995,COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)cc1,0,0.8020877,824 -9001,O=C(c1ccco1)N1CCN(CCCCOc2cccc3ccccc23)CC1,0,0.26231185,14674 -9025,Cc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.124901325,24285 -9029,O=c1c2c(nc(NCCO)n1CC1CCCCC1)-c1ccccc1CC21CCCC1,1,0.55260164,4957 -9032,CCCCCNc1nc(NCCCO)c(C#N)c2c1CN(C)CC2,0,0.31233743,12282 -9035,N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2,1,0.7915965,952 -9051,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2,0,0.46203506,7063 -9052,O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C(c1ccccc1)c1ccccc1,0,0.5234847,5606 -9059,Cc1cc(N2CCC(C)CC2)nc(NCc2ccccc2)n1,0,0.4407581,7626 -9061,COc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.6454487,3111 -9062,FC(F)(F)c1cnc2c(-c3cccnc3)noc2c1,0,0.41869524,8274 -9066,c1ccc2c(Nc3nc(N4CCOCC4)c4ccccc4n3)cccc2c1,1,0.69766414,2254 -9070,C=CCn1c(=O)n2ncnc2c2c3c(sc21)CCCC3,0,0.43800804,7693 -9075,CCN1C(=O)CC(NCc2ccc3c(c2)OCO3)C1=O,0,0.14682513,22603 -9080,COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1ccccc1,0,0.6486285,3045 -9084,C[N+]1(CC(COCc2ccccc2)OC(=O)Cc2ccccc2)CCOCC1,0,0.33123323,11418 -9089,N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc([N+](=O)[O-])cc4)cnc13)CCCCC2,0,0.12477191,24297 -9097,COc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1,0,0.5921446,4146 -9100,O=c1c2cnn(-c3ccccc3)c2ncn1CCc1ccccc1,0,0.4686295,6906 -9106,CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,0,0.317306,12050 -9133,O=c1oc2ccccc2c(Nc2cccc3ccccc23)c1[N+](=O)[O-],0,0.66402525,2806 -9137,COCCNC(=O)c1c(NC(=O)c2ccc(Br)o2)n(Cc2ccccc2)c2nc3ccccc3nc12,1,0.94022703,17 -9149,N#CC1=C(Nc2ccccc2)SC=C(c2ccc(Cl)c(Cl)c2)N=C1N1CCOCC1,1,0.74603987,1502 -9157,O=C1CCCCCN1Cc1ccccc1,0,0.18953638,19336 -9163,CCc1ccc(OCC(=O)NCCOc2ccccc2)cc1,0,0.1349869,23556 -9165,N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1,1,0.7197504,1903 -9179,O=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1,0,0.26105744,14733 -9189,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C1CCCCC1,0,0.13654387,23439 -9193,Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCOCC1,0,0.23781733,16125 -9194,CCC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.14226142,23001 -9207,COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C/C=N/OCc1cccc(Cl)c1Cl,1,0.69912755,2229 -9210,CSc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1,0,0.6302327,3389 -9216,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccccc2)n1,0,0.17643812,20279 -9218,COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC,0,0.33434108,11306 -9266,N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCCC1,0,0.5462457,5101 -9287,Cc1ccc(CN2C(=O)C3CSCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.61413294,3714 -9298,c1ccc2nc3c(cc2c1)CCCCCC3,0,0.39202443,9146 -9302,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.60484725,3882 -9307,Cc1nn(-c2cccc3cccnc23)c(=O)c2ccccc12,0,0.46050364,7097 -9312,Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1,0,0.79995376,850 -9317,N#CCSc1sc(C#N)c(NC(=O)Cc2ccccc2)c1-c1ccccc1,0,0.64883876,3041 -9333,O=C(c1cc2c(ccc3ccccc32)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.9264859,35 -9372,C#CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1,0,0.681046,2517 -9376,O=C(Nc1nc2c(c(=O)[nH]1)CCCC2)C1CC1,0,0.15489516,21977 -9380,O=c1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ccccc3c2)o1,0,0.537247,5304 -9394,COc1ccc(C2CC2/C(=N/OC(=O)c2cccs2)c2ccccc2)cc1,0,0.46326378,7031 -9395,COc1ccc(C2CC2/C(C)=N/OC(=O)c2cccs2)cc1,0,0.27089688,14186 -9398,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)N/N=C\c6ccc(Cl)cc6)=NOC45)C3C2=O)cc1OC,0,0.30014944,12798 -9402,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccn2)n1C,0,0.60959315,3790 -9403,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n[nH]c1=S,0,0.4581868,7169 -9404,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n1C,1,0.67858577,2558 -9408,CO/N=C(/CS(=O)c1ccc(Br)cc1)c1ccc(OC)cc1,0,0.59623414,4067 -9422,COc1ccc(OC)c(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)c1,0,0.54432815,5146 -9424,CN1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1,0,0.28731328,13375 -9427,O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3ccco3)cc2N1,0,0.38187087,9505 -9441,Cc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,0,0.114925206,25047 -9444,O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.38338935,9456 -9459,Cc1ccc(C2=[N+]([O-])C(C)(C)CC2)cc1,0,0.27710274,13882 -9475,Cc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.82026196,643 -9477,O=C(CNC(=S)N(Cc1ccccc1F)C1CCCCC1)NC1CC1,0,0.10901543,25529 -9481,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2oc3ccccc3c2C)c(OC)c1,0,0.40582857,8687 -9482,COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12,0,0.3934933,9092 -9486,Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1,1,0.9159912,64 -9493,O=C(CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.6085712,3808 -9495,Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2,0,0.31784275,12022 -9513,O=C1OC(c2ccccc2)C2(CCCC2)C(=O)C12CCCC2,0,0.16249095,21392 -9515,CN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21,0,0.11539367,25016 -9520,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CCCCC3)ccc12,1,0.23961599,16015 -9522,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.26119086,14726 -9526,CC1(C)Cc2c(ccc3ccccc23)C(c2cc3ccccc3oc2=O)=N1,0,0.85247916,359 -9530,CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1,0,0.49201074,6366 -9531,O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1,0,0.18733136,19492 -9532,O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.712643,2038 -9533,Cc1nc2ccccc2c2c1C(=O)N(Cc1cccnc1)C2=O,0,0.71857977,1934 -9550,CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.22184023,17114 -9552,c1cnc(SCCOc2ccc3c(c2)CCC3)nc1,0,0.2451244,15667 -9555,O=C(Nc1nnc(CC(c2ccccc2)c2ccccc2)s1)c1ccco1,0,0.4320694,7864 -9570,Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.16243362,21398 -9589,O=S(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,1,0.6903312,2359 -9596,N#CC1=C(c2ccccc2)/C(=C/c2ccccc2)OC1=O,1,0.76983964,1204 -9600,O=C1NC2(NN1c1ccccc1)C1CC3CC(C1)CC2C3,0,0.38852996,9281 -9604,CC1CC(=O)c2cnc(N3CCOCC3)nc2C1,0,0.17515646,20380 -9608,Cc1ccc(-n2c3c(c(=O)[nH]c2=S)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,0,0.2820543,13633 -9613,FC(F)(F)c1cnc(Oc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1,0,0.8079812,759 -9619,COC(=O)C1=C(CSCc2ccccc2)NC(=O)NC1c1cc(C)ccc1C,0,0.483106,6560 -9621,NC(=O)C1CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1,0,0.11222473,25263 -9622,CCn1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3,0,0.42870304,7975 -9626,Cc1cc(CCN2CCC(=O)NC2=S)ccc1OC(C)C,0,0.23773247,16132 -9636,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(Cl)s1,0,0.6897898,2371 -9649,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1Cc1ccccc1)CCCC4,0,0.6471982,3077 -9651,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(NC(=O)c4ccccc4)c23)CO1,0,0.7252643,1826 -9655,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCOCC1,0,0.051195454,28827 -9675,COc1ccc(C(=O)O/N=C/c2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc1,0,0.6507291,3008 -9677,O=C(Cc1c2ccccc2nc2ccccc12)c1ccccc1,0,0.66909015,2711 -9678,C[n+]1ccn(C(=O)N(c2ccccc2)c2ccccc2)c1,0,0.32852316,11550 -9679,COc1ccc(C(=O)O/N=C/c2ccc(S(=O)c3ccc(Cl)cc3)nc2)cc1,0,0.73856306,1611 -9680,COc1cc(/C(C#N)=C/c2cccc3ccccc23)c([N+](=O)[O-])cc1OC,0,0.76189506,1295 -9682,COc1cccc(C(=O)O/N=C/c2ccc(Sc3ccc(C)cc3)nc2)c1,0,0.81738114,663 -9686,C/C(=N\NC(=O)Cc1cccn1C)c1ccc2ccccc2c1,0,0.37961808,9588 -9690,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.41662815,8329 -9695,COc1ccccc1/C=C/C1=N/C(=C\N(C)C)C(=O)O1,0,0.7365805,1649 -9696,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1,0,0.5929438,4130 -9700,O=c1c(C=NCc2cccs2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1,0,0.3651728,10115 -9715,O=C(NC1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.09715383,26401 -9722,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1,0,0.25866553,14868 -9725,Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1,0,0.08567242,27173 -9734,C=C(C)C1Cc2c(C)nn(-c3ccccn3)c2C1,0,0.15405922,22024 -9735,C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C,0,0.18451694,19713 -9739,CC(C)CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3,0,0.806323,775 -9744,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1,1,0.8587032,312 -9749,CC1(C)CC(=O)c2c(n(-c3cccc4ccccc34)ccc2=O)C1,0,0.4524731,7308 -9765,S=c1nc(-c2ccco2)[nH][nH]1,0,0.24889143,15433 -9773,COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C,0,0.6512869,2999 -9778,O=c1ccc(Cc2ccccn2)n[nH]1,0,0.08641278,27129 -9780,O=[N+]([O-])CC(=Nc1ccc(Cl)cc1)N/N=C\c1oc(O)c2ccccc12,0,0.65355575,2964 -9819,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)C2=O)cc1,0,0.22858827,16711 -9821,S=C(NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.21033698,17858 -9825,CC1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1,1,0.43027636,7921 -9835,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.4079362,8620 -9836,O=C(NC1CCCCC1)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.34722215,10793 -9859,O=C1C2(c3ccccc3)CN3CN(C2)CC1(c1ccccc1)C3,0,0.3633306,10177 -9863,O=C(N1CCOCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2,0,0.08791921,27027 -9864,Cc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.7013648,2197 -9866,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1CC(C)C,1,0.5871212,4250 -9868,O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1,0,0.84259915,438 -9879,CN1C(=O)c2cccc(NCCCCCCN3C(=O)c4ccccc4C3=O)c2C1=O,0,0.36327368,10181 -9887,O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3,1,0.4719683,6821 -9889,C[N+]1(CCC(=O)c2ccccc2)CCCCC1,0,0.41622084,8345 -9895,Cc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1,0,0.80600154,779 -9906,Cn1c(C(=O)N2CCOCC2)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.22279377,17055 -9915,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1,0,0.50118494,6162 -9918,Cc1ccc(-c2noc(CC(c3ccccc3)c3ccccc3)n2)cc1,0,0.6181151,3636 -9933,O=C1CCCN1CCC1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.20067742,18554 -9941,O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCO2,0,0.10656791,25697 -9947,O=C(NCc1cccnc1)c1cccnc1-c1nc2ccccc2s1,0,0.5212349,5650 -9962,Cc1c(NS(=O)(=O)N2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.11698509,24899 -9964,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1,0,0.29472747,13024 -9970,O=C1CCCN1C(=O)c1cncc(Br)c1,0,0.19759254,18760 -9974,Cc1nn(CC2CCCCC2)c(N)c1-c1ccccc1,0,0.23999092,15982 -9984,C1CN=C(NC23CC4CC(CC(C4)C2)C3)C1,0,0.4666403,6944 -9999,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1,0,0.20953129,17919 -10004,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCN(C)CC3)c12,1,0.7270361,1799 -10009,O=C(NCCCN1CCOCC1)Nc1ccc(Cc2ccc(NC(=O)NCCCN3CCOCC3)cc2)cc1,0,0.2220056,17100 -10012,N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCC2,1,0.5634426,4728 -10019,Cc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1,0,0.6782491,2564 -10023,O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2,0,0.17969641,20055 -10025,O=C1NC(=O)c2cc(NC(=O)C3CCCO3)ccc21,0,0.25383174,15143 -10034,C[N+]1(CCCOC(=O)C2(c3ccccc3)CCCC2)CCOCC1,0,0.1854615,19636 -10035,CC1CCCC(C)N1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21,0,0.7091831,2076 -10037,Cc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)c2ccco2)cc1,0,0.5501912,5010 -10040,O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.47828457,6667 -10046,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1,0,0.3029081,12665 -10049,Cc1ccc2nc(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[nH]c2c1,0,0.8144946,702 -10058,O=C(/C=C/c1ccc(Cl)c(Cl)c1)n1cccn1,0,0.6348053,3289 -10059,O=C(Cc1ccccc1)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.41833815,8285 -10063,O=C(c1ccco1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.36294538,10196 -10070,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1OC,0,0.18655191,19553 -10100,O=C(Nc1ccc(N2CCCC2)cc1)C(c1ccccc1)c1ccccc1,0,0.44643992,7477 -10121,COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC,0,0.57326424,4531 -10124,O=C(C1CC1)N(CCN(C(=O)C1CC1)c1ccccc1)c1ccccc1,0,0.17638001,20288 -10125,CC1(C)C(=O)OC(c2ccccc2)C2(CCCC2)C1=O,0,0.15923227,21640 -10129,O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1sc2ccccc2c1Cl,0,0.31250703,12270 -10135,Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1,0,0.40636417,8675 -10136,Cc1sc2c(c1C)CN(C(C)(C)C)CN2C(=O)c1ccccc1,0,0.58388126,4319 -10137,O=C1Nc2ccccc2/C1=N/c1sc2c(c1C(=O)NCCc1ccccc1)CCCC2,0,0.69574577,2286 -10141,COC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3,1,0.77830386,1124 -10157,COc1ccc(OCCCC(=O)Oc2ccc(OC)cc2)cc1,0,0.4368442,7723 -10160,O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCc2ccccc2C1,0,0.64186037,3177 -10162,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,0,0.11547416,25008 -10168,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccc1,0,0.16947684,20833 -10175,COc1ccc(N/C(C)=C2/C(=O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.28884816,13301 -10177,O=C(O)C1C2C=CC(C3CC23)C1C(=O)N1CCc2ccccc21,0,0.13078272,23853 -10180,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1,0,0.41212603,8474 -10191,O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.3429812,10953 -10195,O=C(CN1CCCCCC1)N/N=C/c1cccs1,0,0.21078607,17827 -10198,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1,0,0.7816443,1077 -10199,O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21086937,17818 -10200,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.2129762,17690 -10201,O=S(=O)(N1CCCCC1)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1,0,0.26949432,14278 -10202,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccccc1Sc1ccccc1,0,0.7358178,1668 -10203,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)cc1,0,0.23047936,16579 -10211,O=C(NCCCN1CCOCC1)NC1CCCCC1,0,0.14755781,22543 -10215,CC1(C)CC(=O)C(C=NCC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)=C(O)C1,0,0.46665084,6943 -10221,O=[N+]([O-])C1=C(Nc2cccc3ccccc23)CS(=O)(=O)C1,0,0.2710989,14179 -10237,C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1,0,0.3727658,9866 -10240,CC12CCC(c3n[nH]c(=S)nc31)C2(C)C,0,0.111597,25310 -10243,Cn1c(CN2CCCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.37607542,9734 -10246,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1,1,0.51432616,5839 -10247,Cc1cccc(-n2c(SCC(=O)N3CCCC3)nc3n[nH]c(C)c3c2=N)c1,0,0.508986,5971 -10261,Cc1cc(C)n(-c2nc(N(C)C)nc(N3CCOCC3)n2)n1,0,0.17130506,20693 -10270,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C,0,0.73997897,1594 -10272,COc1ccccc1N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1,0,0.6104098,3774 -10275,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.37136436,9908 -10280,CCOC(=O)c1sc2ncn(/N=C/c3cccnc3)c(=O)c2c1C,0,0.5058281,6051 -10319,COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O,1,0.82920873,558 -10332,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1,0,0.09639487,26455 -10333,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C,0,0.23612729,16242 -10337,O=C1/C(=N\O)Cc2ccccc21,0,0.29514256,13010 -10340,CC(C)=C1SC(N2CCCCC2)=NC1=O,0,0.29391733,13066 -10343,c1ccc(-n2c(-c3ccco3)nnc2-c2ccco2)cc1,0,0.48977754,6408 -10362,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)n1,0,0.18242683,19843 -10365,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1c1ccccn1,0,0.3378814,11168 -10367,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.17862517,20130 -10375,O=c1c2ccccc2nc(N2CCCC2)n1-c1ccccc1,0,0.49448827,6317 -10376,O=C(NC(=O)c1cc[nH+]cc1)NC(c1ccccc1)c1ccccc1,0,0.17326711,20546 -10383,O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21,0,0.3975856,8953 -10389,O=C(NC1CCCCCCC1)NC1CCCCC1,0,0.23016661,16593 -10404,CCOC(=O)N1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.2028242,18399 -10408,Cc1nc2ccccc2n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12,0,0.23815462,16104 -10413,CC(=O)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccc(C)c(C)c1,0,0.09133197,26800 -10424,Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl,0,0.42008144,8218 -10426,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(C)o1,0,0.34568217,10857 -10428,Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1,0,0.20662321,18145 -10449,O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc2c(Cl)cc(Cl)cc12,0,0.63708454,3251 -10455,Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCOCC2)cc1Cl,0,0.28412703,13516 -10464,Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1,0,0.36689585,10063 -10473,O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.15017028,22314 -10477,CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Cl)cc1,0,0.17459233,20430 -10488,c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1,0,0.87627,215 -10491,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccnc1,0,0.12821367,24057 -10498,O=C1CC(=O)N(Cc2ccco2)C(=S)N1,0,0.18802032,19445 -10508,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1,0,0.30027083,12788 -10513,O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccccc1,0,0.44379666,7549 -10524,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc3ccccc3c2)C1,0,0.30339605,12650 -10528,O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2,0,0.26836208,14343 -10539,O=C(NCC1CCCO1)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.08191798,27414 -10559,O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.18183497,19897 -10563,CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.26885837,14310 -10570,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CC(C)CC(C)C3)c(=O)c3ccccc23)CC1,0,0.0522206,28800 -10585,Cc1[nH]c2ccccc2c1CN1CCc2ccccc2C1,0,0.6707012,2685 -10588,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.4066439,8668 -10590,Cc1nc2ccccc2c2c1C(=O)N(C1CCCCCCC1)C2=O,0,0.25534746,15048 -10591,O=C(CN1CCCC1)NC1C2CC3CC(C2)CC1C3,0,0.18170695,19906 -10593,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.11207424,25273 -10603,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.113624014,25149 -10607,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.21280375,17703 -10614,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.15283106,22126 -10615,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.2608121,14747 -10617,Cc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2O)cc1,0,0.28764772,13360 -10631,O=C(NCCN1CCOCC1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.11445032,25084 -10639,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2,0,0.41200265,8479 -10649,CCN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1,0,0.39976645,8875 -10655,Cc1cc(-c2ccco2)n(CC(=O)NCc2ccccc2)n1,0,0.1683214,20916 -10658,O=C(NC1CCCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.15675436,21830 -10660,CCN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,0,0.63411874,3310 -10663,O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.3442676,10907 -10666,COc1ccc(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)cc1OC,0,0.7321716,1722 -10675,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(C)c2n1,0,0.46715838,6931 -10700,C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1,0,0.346807,10814 -10704,Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3,0,0.30128735,12742 -10708,CCOc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1,1,0.5833543,4330 -10712,Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(=O)NC1CCCCC1,0,0.14293425,22946 -10716,COc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)c(OC)c1,0,0.6373922,3246 -10720,O=C1Cc2cccc3cccc1c23,0,0.40487137,8712 -10727,O=P(COCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.41449592,8388 -10731,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1,0,0.30019006,12794 -10740,CN(C)c1nc(N)nc(CSc2ccccn2)n1,0,0.23715504,16169 -10771,O=C(NCc1ccccn1)C1CCC(=O)N1C1CCCCC1,0,0.097829916,26361 -10774,O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.45116955,7339 -10777,c1ccc(-c2c[nH]c3[n+]2CCCCC3)cc1,0,0.27843612,13803 -10781,COC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1,0,0.11145579,25318 -10785,FC(F)(F)c1nnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1,0,0.44822347,7426 -10789,O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1Cc1ccccc1,0,0.3543052,10534 -10798,O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1,1,0.4004196,8859 -10801,CCC1(CC)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21,0,0.7242983,1838 -10810,Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.8607389,299 -10811,CC(C)(C)N1NC(=O)Nc2ccccc2C1=O,0,0.43827075,7688 -10813,CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.6416492,3179 -10820,Cn1c(=O)c2c(nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)n(C)c1=O,0,0.22718751,16811 -10824,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,1,0.16560172,21155 -10827,c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1,0,0.7866095,1013 -10828,CCOC(=O)C1=C(OCc2ccc(Cl)cc2)C2C=C(C)C=CC2N=C1,0,0.5598699,4817 -10834,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2ncn(CC(=O)N3CC(C)CC(C)C3)c(=O)c12,0,0.14018372,23152 -10835,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccn2)CC1,0,0.060894344,28488 -10859,COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1,0,0.7916346,950 -10861,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCOCC3)c12,0,0.5467613,5087 -10885,O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,0,0.550726,5001 -10895,CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.46990123,6870 -10911,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc3ccccc3c2)n1,0,0.32887465,11529 -10918,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.18273062,19822 -10920,Cn1nc([N+](=O)[O-])nc1Oc1ccc2ccccc2c1,0,0.5182263,5734 -10921,c1ccc(COCCN2CCN(CCOCc3ccccc3)CC2)cc1,0,0.43899935,7664 -10926,Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O,0,0.3529303,10580 -10938,O=C(COc1ccccc1CNCc1ccccc1)Nc1ccccc1,0,0.32235757,11822 -10939,O=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.15722083,21793 -10941,CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br,0,0.85670334,327 -10945,CO/N=C(/CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.4125179,8455 -10950,O=S(=O)(Cc1ccccc1Cl)CC(O)COc1ccccc1Cl,0,0.398151,8935 -10956,O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.1570667,21809 -10957,Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1,0,0.55770016,4867 -10965,O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.33871076,11133 -10966,O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1,0,0.12516108,24268 -10969,O=C(O)c1ccc(C(=O)Nc2cccc(NC(=O)C3CCCO3)c2)cc1,0,0.12833805,24048 -10991,O=C(CCS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,0,0.21453698,17588 -10993,c1cncc(-c2nc(N3CCOCC3)c3ccccc3n2)c1,0,0.44219634,7591 -11012,S=c1[nH]nc(Cc2ccccc2)n1-c1cccc2ccccc12,0,0.6736748,2634 -11024,COC(=O)c1cn(NC(=O)CCC2CCCC2)c(=O)c2ccccc12,0,0.08751322,27053 -11026,Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCOCC2)cc1,0,0.06238093,28422 -11034,CC(C)c1nc2sc3c(NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2,0,0.7497523,1457 -11037,CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1,0,0.7579954,1348 -11056,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1,0,0.25364462,15148 -11063,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCc5ccccc54)C3)ccc21,0,0.18195215,19883 -11064,O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11493682,25046 -11067,O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccc1,0,0.12014647,24632 -11068,Cn1c(=O)cc(OCCCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.08632607,27137 -11069,Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C,0,0.63456494,3295 -11077,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1,0,0.17954987,20064 -11079,CCn1c(C)c2c([n+]1CC)CC(C)(C)CC2=O,0,0.18753378,19479 -11096,O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCOCC1,0,0.48352274,6547 -11110,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCCCCC2)CC1,0,0.07227994,27963 -11122,O=C(N/N=C\c1cn[nH]c1-c1ccccc1)c1cccnc1,0,0.4920649,6365 -11147,Cc1noc(/C=C/c2ccc(-c3ccccc3Cl)o2)c1[N+](=O)[O-],0,0.7527952,1416 -11154,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.21136338,17792 -11163,CCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,0,0.5214827,5642 -11173,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C,0,0.64051807,3194 -11176,Cn1nc(CC(=O)NC2CCCCC2)c2ccccc2c1=O,0,0.0561588,28657 -11179,CN1/C(=C/C2CC(=O)NC2=O)C(C)(C)c2ccccc21,0,0.4317412,7873 -11185,COc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCCCC1,0,0.24578042,15626 -11190,O=C(CN1C(=O)COc2ccccc21)NCCN1CCC(Cc2ccccc2)CC1,0,0.07093953,28034 -11195,COc1cc(C(=O)NCc2cccc3ccccc23)ccc1OCc1ccccc1,0,0.47973007,6637 -11201,Cc1onc(-c2ccccc2)c1C(=O)NCC1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.6305916,3378 -11205,OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1,0,0.5287005,5486 -11222,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NC1CCCCC1,0,0.16149372,21471 -11246,CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C,0,0.09820256,26327 -11256,Cc1cccc2sc(NC(=O)CSCc3ccccc3)nc12,0,0.46965808,6875 -11261,CCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1,0,0.6286503,3420 -11262,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)o1,0,0.8493619,386 -11263,COc1ccc(OC)c(-n2c(CNC3CCN(Cc4ccccc4)CC3)nc3ccccc3c2=O)c1,0,0.6389521,3222 -11281,Cn1nc(CC(=O)NC2CCCCCCCCCCC2)c2ccccc2c1=O,0,0.05533349,28686 -11289,O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3,0,0.632403,3342 -11292,Cc1nc(SCc2cccc(Oc3ccccc3)c2)n[nH]1,0,0.41810137,8290 -11310,O=C1C2C3C=CC(C3)C2C(=O)N1c1cccnc1,0,0.16462809,21238 -11313,Cc1cc(=O)n(CNC(=O)c2ccccc2)c(=S)[nH]1,0,0.10925771,25503 -11314,O=C(NCCOC(=O)c1ccc(Cl)cc1)c1ccc[nH+]c1,1,0.16768663,20981 -11316,CC(=O)c1c(N2CCOCC2)nc(=O)n(-c2ccccc2)c1C,0,0.17674002,20257 -11332,S=c1nccc(-c2cc(Cl)sc2Cl)[nH]1,0,0.38213477,9501 -11343,O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.18258363,19835 -11348,Cc1occc1C(=O)NCCCCc1ccccc1,0,0.19400708,18997 -11351,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccncc2)no1,0,0.15637435,21861 -11353,O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2,0,0.517745,5745 -11367,Cc1c(C)n(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc12,0,0.36631307,10079 -11373,CC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F,0,0.14337733,22904 -11378,O=C1C=C(c2cccs2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1,0,0.4524899,7307 -11383,O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,0,0.193351,19050 -11385,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.17922734,20077 -11389,Nc1nc(SCc2nnc(SCC(=O)O)n2-c2ccccc2)nc2sc3c(c12)CCCC3,0,0.39803588,8941 -11402,Cc1sc2ncn(CC(=O)NCCN3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.07101076,28028 -11406,O=C(NC1CCCC1)c1noc2c1CCCCC2,0,0.16497207,21208 -11413,O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2cccnc2c1Cl,0,0.1537788,22045 -11414,Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)n1,0,0.23427181,16354 -11428,COC(=O)c1ccc2c(=O)n(NC(=O)C(c3ccccc3)c3ccccc3)c(=S)[nH]c2c1,0,0.4283644,7988 -11438,Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,0,0.24644583,15579 -11458,O=C(NCc1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.2865762,13407 -11459,Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12,0,0.32049343,11908 -11460,CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.44919202,7399 -11471,CCOC(=O)c1c(NC(C)=O)sc2c1CCC(C=O)=C2Sc1ccccc1,0,0.81664026,675 -11473,CCC1(CC)Cc2ccccc2C(CC(=O)N2CCOCC2)=N1,0,0.06708484,28223 -11479,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.08796844,27024 -11480,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCC1,0,0.15130574,22245 -11482,O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.171956,20642 -11488,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCCC(=O)N1CCC2(CC1)OCCO2,0,0.07827168,27642 -11490,O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.14700396,22594 -11491,CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1,0,0.20596361,18189 -11492,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.19840987,18698 -11496,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12183569,24529 -11522,Cc1cc2c(c(SCC(=O)NCCc3ccccc3)n1)C(=O)OC2,0,0.1195161,24680 -11526,Cc1cc2cc(CNC(=O)NC3CCCCC3)ccc2n1C,0,0.2603047,14782 -11534,COc1ccc(S(=O)NC2CCCCC2)c(OC)c1C,0,0.27044955,14221 -11544,CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12025012,24629 -11563,CC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.1095947,25475 -11564,O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1,0,0.087187335,27075 -11566,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07743718,27687 -11570,CC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1,0,0.47601816,6726 -11576,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.071274616,28019 -11577,CCc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1,0,0.3777323,9656 -11578,Cc1ccsc1/C=C1\CCc2ccccc2C1=O,0,0.6487855,3043 -11581,COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1,0,0.6876316,2411 -11582,CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)o3)ccc2n1,1,0.61222684,3749 -11587,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)C1CCCCC1,0,0.08205283,27403 -11592,O=C(c1ccc2c(c1)OCO2)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.095891505,26493 -11596,Cc1occc1C(=O)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.17022315,20776 -11603,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccnc1,0,0.07149897,28004 -11605,COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12,0,0.7146059,2008 -11615,COc1cc2c(C(=O)N3CCN(c4ccccc4C)CC3)c(C)oc2cc1Br,0,0.8247449,602 -11618,O=[N+]([O-])c1cccc(/C=C/c2nc(C=Nc3ccccc3)c(O)o2)c1,0,0.7888134,982 -11620,O=C(O)CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)O)C4=O)cc2C1=O,0,0.12687097,24149 -11625,Cc1cc(OCC[N+]2(C)CCCCC2)nc2ccccc12,0,0.2527318,15214 -11628,CCCCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21,0,0.64326394,3156 -11636,CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1,0,0.38476506,9420 -11637,Cc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1,1,0.79730767,878 -11641,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.3335079,11336 -11654,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.48897952,6431 -11669,Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)s1,1,0.70075756,2207 -11670,CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1,0,0.6506982,3009 -11678,Cc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)no1,0,0.09354776,26661 -11685,CSc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1,0,0.8889534,156 -11689,O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.19310236,19060 -11690,O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1,0,0.44956878,7382 -11691,CC(Sc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1,0,0.5995807,4001 -11705,COc1ccc(C(=O)CC2(CC(=O)c3ccc(OC)cc3)C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.2524544,15239 -11721,O=C(NCc1cccnc1)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.098159306,26334 -11723,CC1CCN(c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])CC1,0,0.4033485,8751 -11730,O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1,0,0.24239396,15832 -11737,O=C1CC(c2cccc(Cl)c2)C(n2cncn2)C(=O)C1C1NCCc2ccccc21,0,0.20319676,18379 -11751,O=C(NC1CC1)c1sccc1-n1cccc1,0,0.16515,21193 -11759,Cc1nc(N2CCOCC2)nc2c1CCCC2,0,0.24640924,15583 -11764,CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1,0,0.09609687,26480 -11766,Cc1cc(C)c2nc(N3CCCC(C(=O)N4CCN(c5ncccn5)CC4)C3)sc2c1,1,0.63450927,3299 -11767,COC(=O)c1cc2ccsc2n1CC(=O)N(C)C1CCCCC1,0,0.08122071,27458 -11768,O=C(NCc1ccccc1Cl)c1csc2c1CCCCC2,0,0.30290985,12664 -11782,CC1CCCCC1NC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.11077553,25375 -11784,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.09344402,26669 -11792,CC1CCC(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)CC1,0,0.06105103,28479 -11794,S=c1[nH]nc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1,0,0.7723454,1176 -11804,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OC,0,0.27604905,13939 -11807,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)c21,0,0.10503519,25804 -11808,CC(NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O)C12CC3CC(CC(C3)C1)C2,0,0.1386719,23269 -11818,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCC2(CC1)OCCO2,0,0.09101495,26820 -11842,Cc1cccc(CN2CCN(CC(=O)N3CCCC3)C2=O)c1,0,0.06387987,28363 -11873,CCOC(=O)N1CCC(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.07455764,27844 -11875,CC(CCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.22992773,16615 -11880,O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1,0,0.09296291,26703 -11892,COc1ccc2c(c1)OC13CCCCC1C2C(C(=O)c1ccccc1)C(=O)N3,0,0.1317362,23791 -11902,CCOC(=O)N1CCN(c2c(NCCCN3CCCCCC3)c(=O)c2=O)CC1,0,0.11779394,24818 -11921,O=C(NCCSc1c[nH]c2ccccc12)C1CC1,0,0.21269122,17710 -11926,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCn2c1nc1ccccc12,0,0.31958097,11946 -11932,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccco1,0,0.32548228,11668 -11948,N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccnc1,1,0.7502203,1448 -11972,CC(CCc1ccccc1)NC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.24116802,15910 -11977,N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1,0,0.4335887,7815 -11997,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCCN1CCOCC1,0,0.14775482,22523 -12004,O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCCCC1,0,0.19841304,18696 -12016,O=C(CSc1ccccn1)Nc1cccc(NC(=O)CSc2ccccn2)n1,0,0.14428048,22811 -12021,Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C,0,0.5792075,4401 -12042,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1cccnc1,0,0.4405807,7631 -12056,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC2CCCC2)c1C,0,0.14336176,22907 -12061,Cc1sc2ncn(CC(=O)NCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C,0,0.15867981,21677 -12062,CCn1c(=O)n(CC(=O)N2CC(C)CC(C)C2)c(=O)c2ccccc21,0,0.11228631,25254 -12070,Cc1cc2ccccc2n1CCNC(=O)Cc1cccc2ccccc12,0,0.3202005,11921 -12078,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O,0,0.07883361,27616 -12099,O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCCC3=CCCCC3)ccc2N1,0,0.11731399,24865 -12118,CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.119076826,24714 -12141,Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1,0,0.4237912,8111 -12162,O=C(CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12)NC1CCCCC1,0,0.40172812,8808 -12163,COc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC,0,0.26003352,14799 -12167,O=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.12613654,24193 -12177,COC(=O)C(C(=O)NCC1CCCO1)C1CCCC1,0,0.12319208,24434 -12183,Cc1cc(C)n2nc(SCCC(=O)NCCc3ccccc3)nc2n1,0,0.061908957,28441 -12186,CCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccco2)cc1OC,0,0.14584367,22690 -12189,CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21,0,0.2929399,13108 -12198,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12,0,0.37300438,9855 -12202,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)C1,0,0.0652797,28306 -12203,O=C(O)CC(Cn1[nH]nnc1=S)c1ccccc1,0,0.11088423,25371 -12204,O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.17871687,20121 -12227,O=C(CSc1nccn1Cc1ccccc1)NCc1ccccc1,0,0.10744525,25637 -12253,O=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12,0,0.379161,9609 -12255,CCOC(=O)N1CCC(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)CC1,0,0.11365789,25146 -12262,COc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1,0,0.21594642,17497 -12267,CC1=CCC2C(=O)N(c3ccc(C(=O)N4CCCCCC4)cc3)C(=O)C2C1,0,0.10149489,26082 -12280,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1cccs1,0,0.2760968,13935 -12281,Cc1ccc(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.16002244,21575 -12282,O=C(Cc1cccs1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.22196984,17103 -12292,CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c3c(C)c(C)sc3n2)n1,0,0.22291061,17046 -12295,O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCCC1,0,0.09619232,26475 -12297,c1csc(CNCCN2CCOCC2)c1,0,0.25629136,15006 -12299,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1,0,0.13656476,23434 -12310,CSc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.633855,3316 -12315,Cc1c(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.16960561,20818 -12329,CCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1,0,0.48697942,6485 -12341,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)cc2)c1C,1,0.24553181,15646 -12354,CCOC(=O)Cn1c(=N)n(CCOc2ccc3ccccc3c2)c2ccccc21,0,0.82860875,566 -12356,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O,0,0.23195022,16498 -12362,Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1,0,0.8338318,508 -12365,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccncc1,0,0.028538128,29207 -12375,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)s1,0,0.12538995,24251 -12379,c1ccc(C2(CNc3ccccn3)CCCC2)cc1,0,0.20880444,17975 -12383,O=C(Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1,0,0.20804852,18024 -12393,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)n1,0,0.117309354,24867 -12399,Cc1nnc(SCC(=O)OC2CC(C)CCC2C(C)C)[nH]c1=O,0,0.09443802,26600 -12400,O=C(NCc1ccco1)C1CC2CCC1C2,0,0.2097793,17895 -12411,Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cs1,0,0.68460834,2464 -12412,O=C(CCc1ccccc1O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1,0,0.84185165,445 -12421,CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.50139093,6156 -12433,O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCCC1,0,0.11934743,24691 -12440,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1,0,0.6131641,3734 -12442,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2,0,0.09223456,26746 -12456,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,0,0.5320037,5422 -12479,CC1=CC(C)=[NH+]c2ccccc2N1,1,0.3078057,12455 -12480,CN(C)c1ccnc(N(Cc2ccccc2)Cc2ccccc2)c1C#N,0,0.60090375,3974 -12483,O=C1N=C(N2CCCCC2)SC1=C1CCCCC1,0,0.18540952,19640 -12491,COc1cc2c(cc1OC)-c1nc3ccccc3c(=O)n1C(C)(C)C2,0,0.5784949,4415 -12498,Cc1ccc(S(=O)(=O)Nc2ccnc3ccccc23)cc1,0,0.5953679,4081 -12506,COc1ccc(OC)c(NC(=O)Cc2coc3ccc4ccccc4c23)c1,0,0.75190765,1429 -12536,Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12,1,0.7438998,1543 -12543,Cc1ccc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)o1,0,0.6522095,2986 -12558,O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.25867566,14866 -12589,CC1CCN(CC(C)CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,0,0.43652463,7728 -12590,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCCCC1,0,0.106398,25707 -12598,COc1ccc(CC(=O)NNC(=O)c2ccc(SCc3cc(F)ccc3F)c([N+](=O)[O-])c2)cc1,0,0.26182923,14702 -12601,c1ccc2c(CNC3CCCCCC3)c[nH]c2c1,0,0.25776616,14921 -12606,O=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1,0,0.14944813,22383 -12610,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN(C)Cc2ccccc2)cc1,0,0.09322088,26686 -12611,O=C(C1CC(=O)N(C2CCCCCCC2)C1)N1CCC2(CC1)OCCO2,0,0.07983097,27556 -12614,O=C(C1CCC(=O)N1C1CCCC1)N1CCC2(CC1)OCCO2,0,0.07294563,27933 -12616,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC2(CC1)OCCO2,0,0.08346807,27322 -12618,CCC1Sc2ccccc2N(CC(=O)NCc2ccccc2OC)C1=O,0,0.24872625,15449 -12626,Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.1821941,19867 -12627,Cn1c(O)c(C(c2ccncc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S,0,0.42263678,8140 -12647,COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1,0,0.6156331,3687 -12649,O=C(CNc1cccc2ccccc12)N/N=C/C(Br)=C/c1ccccc1,0,0.8741234,227 -12650,CC1CCC(=NNC(=O)Cc2ccccc2)CC1,0,0.21355313,17653 -12657,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccccc1,0,0.105862156,25747 -12659,CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12,0,0.16156843,21463 -12660,CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.27408525,14030 -12666,C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.48996407,6402 -12671,COCCNC(=O)c1cc2oc3ccccc3c2n1C,0,0.3488112,10740 -12675,CCCCN(CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)Cc1ccccc1,0,0.4084718,8597 -12677,CCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21,1,0.7455968,1511 -12681,CCc1nnc(SCC(=O)NC2CCCC2)nc1CC,0,0.09875716,26291 -12682,O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1,0,0.47458464,6762 -12686,O=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.12627128,24183 -12695,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1,0,0.2373831,16158 -12697,CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.34162056,11007 -12701,CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC,0,0.31644085,12098 -12704,COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCCC3)nc2c1,0,0.083854295,27293 -12714,Cc1ccc(CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1,0,0.49995625,6192 -12716,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.13438615,23609 -12718,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCC1,0,0.09969982,26215 -12727,Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1,0,0.19888969,18668 -12728,O=C(CCC1CCCC1)NC1CCCCC1,0,0.21715751,17415 -12736,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCOCC1,0,0.08775398,27039 -12737,CCOC(=O)N1CCC(n2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)CC1,0,0.22336529,17021 -12756,CC(NC(=O)C1CCCC1)c1ccc2c(c1)OCCO2,0,0.21967843,17247 -12761,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccc2ccccc2c1,0,0.55906487,4837 -12768,O=C(NCC1c2ccccc2CCN1C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.09416225,26624 -12785,O=c1n(S(=O)(=O)c2cccc3cccnc23)c2ccccc2n1S(=O)(=O)c1cccc2cccnc12,0,0.52158964,5640 -12788,O=C(NC1CCCCC1)c1ccc(CN2CCOCC2)cc1,0,0.2481846,15481 -12797,c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2,0,0.60390544,3902 -12798,O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.25663614,14984 -12802,CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccncc4)cc3)CC2)C1=O,0,0.13548343,23512 -12803,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1,0,0.14734465,22559 -12818,O=C(Nc1ccc2nsnc2c1)N1CCCCCC1,0,0.20407338,18325 -12857,O=C(c1ccco1)c1nc2c(n1O)CCCCC2,0,0.26162168,14709 -12870,O=C(CCC1COc2ccccc2O1)NC1CCCCC1,0,0.17042577,20759 -12885,Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1,0,0.30550864,12561 -12889,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1c[nH]c2ccccc12,0,0.16647531,21087 -12891,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1,0,0.31767246,12031 -12898,Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1,0,0.6235524,3533 -12901,O=C1NNC(=O)C2C3C=CC(C4CC34)C12,0,0.23867628,16076 -12906,COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O,0,0.70427805,2148 -12917,Cc1c(NC(=O)CSc2nnnn2C)c(=O)n(-c2ccccc2)n1C,0,0.07137845,28014 -12922,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1ccccc1,0,0.06407237,28352 -12925,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.40006647,8870 -12945,Cc1cc(C)n(/N=C\c2c(O)ccc3ccccc23)c(=O)c1C(N)=O,0,0.5795418,4398 -12968,O=[P+](Cc1ccccc1)Cc1ccccc1,0,0.40611196,8679 -12973,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11831218,24773 -12984,O=C(Nc1cccc2ccccc12)N1CC=CCC1,0,0.19692945,18804 -12986,C1CSC2(N1)C1CC3CC2CC(C1)C31NCCS1,0,0.44914696,7401 -12990,CCCC1=NCCn2cccc21,0,0.21911067,17290 -12992,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F,1,0.23482,16322 -13011,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC3CC3)cc2)cc1,0,0.1445938,22795 -13012,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,0,0.18420425,19734 -13018,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc2c(c1)OCCO2,0,0.090181865,26877 -13019,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2,0,0.1804037,20004 -13020,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1,0,0.059800737,28526 -13026,O=C(c1ccco1)N1CCN(CCCCOc2ccc(F)cc2)CC1,0,0.17115608,20706 -13051,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,0,0.26342884,14615 -13063,CC1CCC(N2CCN(c3ncccn3)CC2)C1,0,0.19192326,19152 -13066,O=C1NC(=S)SC1=C1CCCC1,0,0.22012717,17219 -13076,O=S(=O)(Cc1ccc(Cl)cc1)CC(O)COCc1ccccc1,0,0.3452331,10870 -13079,Cc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O,0,0.20067972,18553 -13093,CC1CCc2nc(NC(=O)CCSc3ccccc3)sc2C1,0,0.24817169,15483 -13100,O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,0,0.27683833,13893 -13102,Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1,0,0.37451878,9795 -13117,COC(=O)C(C(=O)Nc1cccc(C)n1)C1CCCCCC1,0,0.09881523,26282 -13118,COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12,0,0.46585432,6962 -13123,O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.23419651,16358 -13135,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12,0,0.32098502,11886 -13142,COC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17482165,20407 -13144,N#Cc1cc(Oc2ccc3ccccc3c2)c(-n2nnc3ccccc32)cc1C#N,0,0.76204723,1292 -13146,O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1ccco1,1,0.8548987,340 -13154,Cc1ccnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1,0,0.16733946,21019 -13156,O=C(Cc1coc2ccc3ccccc3c12)Nc1nccs1,0,0.52386665,5597 -13166,O=C(CCCc1ccccc1)Nc1cccc2c1CCCC2,0,0.34235868,10972 -13180,O=C(Nc1ccccn1)NC1CCCCC1,0,0.18921605,19355 -13181,CC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1,0,0.3328021,11366 -13185,CNC(=O)c1cc2cc(OC)ccc2n1CCN(Cc1ccccc1)Cc1ccccc1,0,0.7304383,1761 -13190,CCOC(=O)c1c(C)sc2c1N(C(=O)CN1CCOCC1)c1cc(Cl)ccc1S2,0,0.6807579,2524 -13196,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.625894,3480 -13199,O=C(NC1CCCC1)c1cc2c(ccc3ccccc32)o1,0,0.42547753,8065 -13246,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1,0,0.3319554,11391 -13247,O=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12,0,0.14732538,22565 -13249,O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1,0,0.45948136,7127 -13264,C/C(=N\NC(=O)c1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.5102691,5936 -13273,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O,0,0.5421396,5191 -13291,C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O,0,0.73755324,1629 -13296,Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1,1,0.52726346,5523 -13302,CC1CC(C)CN(C(=O)c2ccncc2)C1,0,0.110688455,25377 -13304,CC1(C)Cc2nc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1,0,0.3129211,12248 -13305,CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3,0,0.25123385,15313 -13306,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCCC2)n(C)c1=O,0,0.2027234,18404 -13307,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCNC2=NCCC2)n(C)c1=O,0,0.19935854,18631 -13316,Cn1ncc(C#N)c1/N=C/N1CCCCCC1,0,0.23363301,16397 -13328,CCOc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1,0,0.5890403,4211 -13332,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12,0,0.6837609,2484 -13333,COc1ccc(Cl)cc1NC(=O)CC[NH+]1CC[NH+](C)CC1,0,0.21936147,17275 -13343,COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2,0,0.53202915,5421 -13346,COC(=O)c1sccc1NC(=O)CCC1CCCC1,0,0.19341183,19047 -13352,O=C(COc1ccc2ccccc2c1)NC1CC1,0,0.24701972,15546 -13354,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(C(=O)C1=O)C2(C)C,0,0.16121915,21493 -13358,Cc1c(Nc2cc(N3CCCCCC3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.1692398,20852 -13373,CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2,1,0.62754005,3449 -13383,CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.23028223,16589 -13384,Cc1nn(C(=O)N2CCOCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.067844026,28183 -13385,O=C(Oc1nsnc1N1CCOCC1)N1CCCC1,0,0.08209951,27399 -13388,O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.5472959,5076 -13390,Cn1ncc(C#N)c1/N=C/N1CCCC1,0,0.22581904,16885 -13402,O=C(Cc1ccc(F)cc1)NC1CCCC1,0,0.18584734,19605 -13417,COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1cccc2ccccc12,0,0.7603918,1315 -13422,COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC,0,0.35527533,10501 -13431,O=C(C1CCCCC1)N1CCCc2ccccc21,0,0.25260425,15227 -13442,Oc1c(C=Nc2cccc3nsnc23)ccc2ccccc12,0,0.8124297,721 -13446,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCC1=CCCCC1,0,0.099254,26251 -13450,O=C(NC1CCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16023508,21563 -13453,O=C(NCc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16978563,20805 -13456,CC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O,0,0.4887372,6435 -13466,CCCn1nnnc1NC(=O)c1cccs1,0,0.19804434,18731 -13471,O=C(Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1)c1ccc(Cl)cc1,0,0.37339514,9839 -13477,Cc1nn(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.27349123,14062 -13479,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1cccs1,0,0.20003587,18599 -13498,Cc1c(NC(=O)c2cc(C3CC3)on2)c(=O)n(-c2ccccc2)n1C,0,0.14968681,22358 -13512,O=C(NCCC1=CCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.21833502,17338 -13515,Cc1nc2c(C(=O)N3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl,0,0.6129151,3736 -13518,O=C(CCC1CC(=O)Nc2ccccc21)NCc1ccccc1,0,0.21519077,17549 -13525,O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCC1,0,0.43897653,7665 -13527,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.37381396,9825 -13544,O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.43111193,7893 -13545,CN(Cc1ccco1)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O,0,0.2033514,18372 -13550,Cn1c(CN2CCCC2)nc2cc(NC(=O)C3CCCCC3)ccc21,0,0.23847185,16083 -13558,Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1,0,0.9193546,51 -13560,O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccccc1,0,0.2985432,12861 -13561,O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCN(Cc2ccccc2)CC1,0,0.38988116,9233 -13563,O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.18092395,19963 -13573,O=c1c2ccccc2nc2ccc(N3CCOCC3)nn12,0,0.23964737,16014 -13595,COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccc3)CC1)C(c1cccs1)N(C)C2=O,0,0.14069805,23108 -13597,CCOC(=O)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1,0,0.39673868,8980 -13602,CC(=O)N1CC(=O)N(OCc2ccccc2)C1c1ccc(Cl)cc1Cl,0,0.34500706,10876 -13605,O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1,0,0.6382308,3234 -13615,Brc1ccc(-c2noc(COc3ccc4ccccc4c3)n2)o1,0,0.59546125,4079 -13622,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.17665948,20265 -13631,O=C(C1CCN(S(=O)(=O)N2CCCCC2)CC1)N1CCCCC1,0,0.073904574,27880 -13632,O=C(CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NCCc1ccccc1,0,0.101200595,26098 -13634,O=C(NCc1cccs1)c1cc(C2CC2)on1,0,0.22779408,16769 -13636,CCC1Oc2ccc(C)cc2N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.19414578,18989 -13641,O=C(NC1CCCCC1)C(c1ccccc1)N1CCc2ccccc21,0,0.2618445,14700 -13645,CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1,0,0.4238779,8108 -13647,Fc1ccccc1COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.3073732,12473 -13658,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(CC)CC3)c(=O)c2=O)CC1,0,0.1425063,22978 -13660,COc1cc2nc(NCCCN3CCN(C)CC3)n3nc(-c4ccccc4)nc3c2cc1OC,1,0.60469294,3888 -13670,Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.40380752,8742 -13675,COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCCC2)cc1,0,0.16769627,20979 -13679,Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C,0,0.69956404,2224 -13681,O=C(NCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1)c1cccc(Br)c1,0,0.12721346,24122 -13683,FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccc(Cl)cc2)n1,1,0.7702892,1195 -13684,FC(F)(F)c1cc(-c2ccccc2)nc(NC2CCCC2)n1,1,0.54213536,5192 -13688,COc1ccc(N2C(=O)CCC(C(=O)NCc3cccnc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.18592156,19599 -13690,O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.12309111,24442 -13703,O=[N+]([O-])c1ccc(/C=N/N/C(=N/c2ccccn2)c2ccccn2)cc1,0,0.35276186,10590 -13707,CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3,0,0.27278796,14095 -13716,COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N1CCCc2ccccc21,0,0.6435417,3147 -13718,Cc1cc(C)c2nc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)sc2c1,0,0.36163685,10248 -13720,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)NCC1CCCO1,0,0.14428496,22810 -13733,O=C(Oc1ccc2ccccc2c1)c1cncc(Br)c1,0,0.63787854,3242 -13738,Cn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21,0,0.61283207,3738 -13745,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,1,0.585654,4284 -13747,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)CC1,0,0.31995478,11935 -13750,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1,0,0.5677284,4636 -13765,Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.50381887,6099 -13772,CCOC(=O)N1CCC(NC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)CC1,0,0.2078167,18040 -13773,Cc1ccc(CNC(=O)C2CCCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1,0,0.34458238,10892 -13774,O=C(NC1CC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.15534174,21948 -13779,COc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1,0,0.16809046,20933 -13791,CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1,0,0.34633717,10830 -13809,CSCC[C@@H](C(=O)NCc1cccs1)N1Cc2ccccc2C1=O,0,0.11667764,24921 -13812,Cc1cc(C(=O)NCCCN2CC(C)CC(C)C2)n(-c2ccccc2)n1,0,0.07044582,28053 -13814,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc21,0,0.13303693,23696 -13816,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)c1,0,0.23981819,16000 -13834,O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCCC1,0,0.21092243,17813 -13843,Cc1sc2ncn(CC(=O)NCC(=O)N(C)C3CCCCC3)c(=O)c2c1C,0,0.10856917,25560 -13867,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1,0,0.11736229,24863 -13869,CC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1cccnc1,0,0.18758427,19472 -13884,O=C(Nc1cc2c(ccc3ccccc32)oc1=O)C1CCCCC1,0,0.42218024,8156 -13894,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCC1=CCCCC1,0,0.16621202,21108 -13895,Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCCC3)c(=O)c3ccccc32)c1,0,0.16729581,21028 -13897,N#Cc1ccccc1Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21,0,0.3612536,10264 -13901,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,0,0.133925,23635 -13907,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3,0,0.15832782,21693 -13924,c1cncc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)c1,0,0.27746254,13863 -13930,CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C,0,0.37594992,9740 -13935,O=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1,0,0.7308365,1754 -13937,Cn1c2c([n+]([O-])c1-c1ccccc1)/C(=N/O)CCC2,0,0.41936845,8248 -13938,O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1,0,0.7249146,1833 -13939,CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1,0,0.15583713,21912 -13956,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17176047,20652 -13968,Cc1nc(-c2ccccc2)nc2[nH]c(-c3ccccc3)cc(=O)c12,0,0.8268016,581 -13975,COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1,0,0.6819277,2507 -13989,Cc1ccccc1C(=O)NNC(=O)Cc1cccc2ccccc12,0,0.15961196,21607 -13993,CS(=O)(=O)N(CC(=O)N1CCCCCC1)Cc1ccc(Cl)cc1,0,0.1293755,23972 -14002,CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccncc1,1,0.3678383,10037 -14006,O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.296233,12963 -14009,O=C(Nc1ccncc1)C1CC1c1ccccc1,0,0.18915759,19361 -14023,CC1(C(=O)Nc2nnc(SCc3ccccc3)s2)Cc2ccccc2C(=O)O1,0,0.29532525,13001 -14024,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1,0,0.442639,7581 -14025,C=CCn1c(SCc2c(C)noc2C)nc2sc(C)c(C)c2c1=O,1,0.6580674,2897 -14038,CN1CCN(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)CC1,0,0.2123699,17733 -14047,Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccccc2)n1,0,0.731653,1737 -14050,CC1(C)CC(=O)C(C=Nc2ccccc2Sc2ccccc2)=C(O)C1,0,0.80067813,842 -14053,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)NC1CCCCC1,0,0.1289007,24013 -14063,CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2,0,0.12806126,24066 -14066,Cc1cc(OCC(=O)N2CCc3ccccc3C2)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.4315465,7883 -14069,CC1(C)C(=O)OC(c2ccco2)C(C)(C)C1=O,0,0.24307974,15786 -14070,C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1,0,0.51840276,5727 -14079,CCC1(C)Cc2ccccc2-c2c1c(=O)n(-c1ccc(C)cc1)c1nnnn21,0,0.3999871,8871 -14087,O=C(c1ccc(Cl)cc1)c1ccc(OCC(O)CN2CCCCC2)cc1,1,0.5011793,6163 -14113,O=C(CSCc1ccccc1)N1CCc2ccccc21,0,0.30875623,12413 -14115,O=c1cc(-c2ccco2)oc2c1ccc1ccccc12,0,0.7638459,1274 -14128,O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1,0,0.202014,18450 -14130,O=[N+]([O-])c1ccccc1CNC(Cc1ccccc1)c1ccccc1,0,0.5369632,5311 -14137,CC(=O)c1c(N2CCCC2)[nH]c(-c2ccccc2)nc1=S,0,0.37771672,9657 -14158,OC1(c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1,0,0.5039896,6091 -14162,O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.279516,13753 -14187,Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12,0,0.35333306,10563 -14189,O=C(Cc1cccc2ccccc12)OCn1nnc2ccccc2c1=O,0,0.266547,14453 -14194,Cc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1,0,0.67359763,2636 -14207,O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCC1,0,0.46904498,6896 -14222,c1ccc2c(COn3nnc4ccccc43)cccc2c1,0,0.39279646,9118 -14237,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCc1ccc2c(c1)OCO2,0,0.12924157,23982 -14243,O=C1NC(=O)C(CCc2ccccn2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.3352532,11268 -14247,O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1,0,0.43104437,7896 -14255,CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCC1)(C2)C3,0,0.11480987,25059 -14257,CCn1c(O)c(C=Nc2ccccc2)n(-c2ccccc2)c1=S,0,0.6732257,2645 -14262,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)NCc1ccccc1,0,0.32860175,11545 -14264,Cc1ccc(-c2nc(=S)c3c(n2CC2CCCO2)CC(C)(C)OC3)cc1,0,0.453255,7284 -14265,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC(=O)NCCc1ccccc1,0,0.07169513,27987 -14266,Cc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C,0,0.6729276,2649 -14267,COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12,0,0.45038983,7358 -14268,O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1,1,0.8092711,749 -14272,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.1555238,21937 -14273,Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1,0,0.5178389,5742 -14277,O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.6256604,3487 -14279,c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1,0,0.2981488,12875 -14285,O=C1CCCN1CCNC(=S)Nc1ccccc1,0,0.15368253,22049 -14287,O=C1NCC(O)=C1C=NC12CC3CC(CC(C3)C1)C2,1,0.52181995,5635 -14306,O=S(=O)(CCc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1,0,0.53101164,5442 -14314,O=C1CC(c2ccccc2)CCc2sccc2N1,0,0.3792393,9606 -14323,O=C(O)C1CCCCC1C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.19520599,18927 -14327,CCn1c(O)c(/C=N/N=C2CCCC2)c2ccc(C3=NNC(=O)CC3)cc21,0,0.62613904,3477 -14337,Cc1ccc(OCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1,1,0.69698966,2266 -14338,CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.14771564,22527 -14343,CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.1059938,25729 -14346,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)no1,0,0.4915187,6376 -14374,Cc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1,0,0.32861465,11544 -14396,CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1,0,0.1690653,20866 -14410,COc1ccc(CCN2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C42)cc1OC,0,0.19356026,19035 -14413,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1,0,0.34496608,10878 -14417,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1c[nH]c2ccccc12,0,0.101206824,26097 -14440,CC(NC1CCCCC1)C(O)C12CC3CC(CC(C3)C1)C2,0,0.22650018,16843 -14441,CCN(CC)CCn1c(NCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21,1,0.7939732,919 -14450,c1ccc(Nc2cccc(Nc3ccccc3)n2)cc1,0,0.4688952,6898 -14456,CC1(C)CC2CC(C)(CN2C(=O)COc2cccc3ccccc23)C1,0,0.13368256,23655 -14457,O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12,0,0.25141382,15300 -14464,O=C(NCc1ccco1)C1CCN(Cc2ccc(F)cc2)CC1,0,0.21827085,17341 -14465,O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1,0,0.08688086,27101 -14471,Cc1c(C(=O)N2CCCCC2)nnn1-c1nonc1N,0,0.12864591,24030 -14472,COc1ccc(NC(=S)NC(NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.6462448,3092 -14483,Cc1ccc(S(=O)(=O)C/N=C(/NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1,0,0.7396468,1596 -14485,O=C(Cc1ccccc1)OCCNC(=O)c1ccc[nH+]c1,0,0.16590782,21128 -14486,O=C(OCC[NH+]1CCOCC1)c1cccnc1,0,0.25571403,15036 -14488,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1,0,0.78747195,1004 -14503,O=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1,0,0.52161115,5639 -14514,Cc1nn(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.26525354,14518 -14538,Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1,1,0.40899155,8578 -14540,O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.1403589,23133 -14541,COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O,0,0.6300615,3390 -14552,O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.09992863,26204 -14562,Cc1ccc(CCC2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.42915997,7954 -14582,CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1,0,0.61248374,3745 -14584,O=C(Nc1nc2ccccc2n1CCN1CCCCC1)C1CCCCC1,0,0.2441706,15720 -14594,c1ccc2c(c1)ncn2CCCCOc1ccc2c(c1)CCC2,1,0.4571949,7197 -14595,CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,1,0.23683418,16193 -14600,O=C(NC1CCCC1)c1cccc(NC(=O)c2ccco2)c1,0,0.13659483,23428 -14613,COc1ccc2ccccc2c1CNCc1ccccn1,0,0.46321046,7033 -14614,O=C(NCCc1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.35743752,10421 -14620,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,0,0.33135143,11413 -14625,c1cnc(NC2CCCCCC2)nc1,0,0.30165002,12727 -14628,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1,0,0.08138934,27447 -14635,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1,0,0.25346142,15159 -14639,O=C(Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1)c1ccccc1,0,0.3991154,8896 -14654,O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.2782989,13811 -14661,O=C(N/N=C1/CN2CCC1CC2)c1cc2ccccc2cc1O,0,0.35584694,10486 -14669,Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.17394799,20493 -14672,O=S(=O)(c1cccc2ccccc12)n1nnc2ccccc21,0,0.5084749,5989 -14680,O=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12,0,0.22474372,16950 -14699,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1,0,0.21240118,17731 -14724,Fc1cnc(N2CCc3ccccc32)nc1N1CCc2ccccc21,0,0.78684145,1010 -14725,Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.3218927,11836 -14730,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cc2ccccc2o1,0,0.44482866,7522 -14739,CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1,0,0.7077251,2089 -14755,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCCC2,0,0.49486855,6305 -14759,Cc1cc(=O)oc2ccc(OCC(=O)NCc3ccco3)cc12,0,0.23979113,16001 -14781,Nc1c(Cl)cc2c(c1Oc1ccccc1)C(=O)c1ccccc1C2=O,1,0.83637625,483 -14783,c1coc(CNC2C3CC4CC(C3)CC2C4)c1,0,0.41028988,8527 -14787,CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O,0,0.62213904,3559 -14793,CN(C)/C=C1/C=C(c2ccccc2)OC1=O,1,0.5050832,6070 -14799,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.1920783,19136 -14803,CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1,0,0.31934714,11961 -14807,CC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1,0,0.3755881,9754 -14809,O=C(CCn1c(=O)oc2ccccc21)Nc1nc2ccccc2s1,0,0.42281896,8133 -14810,CC1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1,0,0.30568752,12554 -14811,O=C(O)C1CCCCC1C(=O)NCCCn1ccnc1,0,0.12519483,24265 -14812,CCSc1nnc(NC(=O)C2C3C=CC(C3)C2C(=O)O)s1,0,0.165321,21175 -14817,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1,0,0.42865592,7977 -14853,Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,0,0.6252943,3505 -14873,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl,0,0.24085705,15926 -14875,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.2038002,18338 -14887,O=C(Cn1nnc(-c2ccccc2)n1)N=Nc1c(O)[nH]c2ccccc12,0,0.21418017,17612 -14889,O=c1nc(N2CCCCCC2)nc(N2CCCCCC2)[nH]1,0,0.1800983,20024 -14892,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11905344,24716 -14927,O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccco1,0,0.5720093,4558 -14930,N/C(=N\OC(=O)Cc1cccc2ccccc12)c1ccccn1,0,0.26522997,14519 -14960,COc1ccc2ccccc2c1CN1CCN(Cc2ccccc2)CC1,0,0.66836554,2724 -14967,Cc1ccc(CN2CCN(c3ncccn3)CC2)o1,0,0.22004026,17223 -14968,CN(CCOC(=O)c1ccco1)Cc1ccccc1,0,0.29545513,12996 -14993,c1coc(CNCCCN2CCOCC2)c1,0,0.24225448,15847 -15008,CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl,0,0.50208867,6139 -15028,COc1ccc(/C=C2/SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC,0,0.26248422,14664 -15034,CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1,0,0.4093531,8554 -15041,O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1,0,0.6355403,3276 -15049,CN(/N=C/c1ccncc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl,0,0.37132218,9909 -15050,Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc2ccccc2c1,1,0.7409773,1581 -15060,CC1=C(C(=O)OC2CCCCCCC2)C(c2cc3c(cc2Br)OCO3)CC(=O)N1,1,0.40364707,8747 -15068,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NC1CCCCCCC1,0,0.20729963,18082 -15070,CCOC(=O)N1CCN(c2c(NCCCN3CCCC(C)C3)c(=O)c2=O)CC1,0,0.091275826,26804 -15079,CCOC(=O)C1CCCN(c2c(N3CCOCC3)c(=O)c2=O)C1,0,0.07353275,27905 -15080,CCOC(=O)C1CCCN(c2c(N3CCN(C)CC3)c(=O)c2=O)C1,0,0.08544021,27192 -15084,O=C(NC1CCCC1)C(Cc1ccccc1)n1cccc1,0,0.16225025,21415 -15085,Cc1ccc(C)c(CN2CCCN(C(=O)Cn3ncc4c3-c3ccccc3OC4)C2)c1,0,0.59003526,4185 -15091,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2=O)CC1,0,0.10327664,25934 -15094,CC(C)c1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2[nH]1,0,0.5738014,4518 -15099,O=C(NCCSCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.33163628,11403 -15133,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCc4ccccc4C3)o2)cc1,0,0.35678318,10450 -15141,O=C(c1cnn2ccccc12)N1CCN(C2CCCCC2)CC1,0,0.096648425,26433 -15145,Cc1ccc(S(=O)(=O)N=S(CC2CC2(Cl)Cl)CC2CC2(Cl)Cl)cc1,0,0.448447,7418 -15151,O=C(NCCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,0,0.0991042,26257 -15154,Cc1ccc(CS(=O)(=O)CCC(=O)NC2CC2)cc1,0,0.11751268,24848 -15158,COc1ccc(CN2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.15605474,21893 -15165,O=C(NCC1CCCO1)C1CC(=O)N(C2CCCC2)C1,0,0.12378336,24390 -15169,O=C(CCN1C(=O)COc2ccccc21)N1CCCCC1,0,0.114732616,25064 -15170,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.21824564,17344 -15181,Cc1ccc(S(=O)(=O)NCCOc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.37635815,9718 -15187,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccn2)cc1,0,0.15969767,21599 -15192,O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1,0,0.13268052,23717 -15195,CC1=C(C#N)C(=O)N(CCO)C(=O)C1=Nc1ccc(N(C)C)cc1,0,0.31558934,12134 -15199,O=C(NCCSc1ccccc1)c1cncc(Br)c1,0,0.1732695,20545 -15212,CC(c1ccco1)N(C(=O)Nc1ccccc1)C1CCCCC1,0,0.26078108,14751 -15216,CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.094730236,26576 -15217,COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC,0,0.10190794,26050 -15218,COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1,1,0.4565663,7214 -15219,COc1ccc(-c2nc(CN3CCCC(C(=O)NC4CCCC4)C3)c(C)o2)cc1,0,0.15748465,21770 -15229,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(C)cc4)cc23)c1,0,0.7997109,852 -15231,O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)C1CCCCC1,0,0.39176014,9152 -15232,O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.17289776,20575 -15235,COC(=O)c1cc(=O)n(CCc2ccc(OC)c(OC)c2)c(=Nc2ccc(F)c(Cl)c2)s1,1,0.63263947,3336 -15246,Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1,0,0.14725469,22574 -15249,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccc5)CC4)c3c2c1,0,0.21290456,17693 -15254,COc1cc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)ccc1OCc1ccccc1,0,0.5831924,4333 -15266,COC(CNC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)OC,0,0.07597165,27772 -15271,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCCC1,0,0.31294638,12245 -15272,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCCCC1,0,0.31882364,11981 -15277,O=C(c1cccc(N2CCCC2=O)c1)N1CCOCC1,0,0.05637905,28652 -15278,O=C(NCc1ccco1)c1cccc(N2CCCC2=O)c1,0,0.12768984,24090 -15286,CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1,0,0.36550432,10102 -15294,CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCCC1,0,0.17861004,20132 -15295,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccs1,0,0.14406033,22835 -15296,CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1,0,0.055990167,28662 -15299,CCN(CCCNC(=O)C1CCC(=O)N1C(C)C)c1cccc(C)c1,0,0.15165907,22220 -15300,CC(C)N1C(=O)CCC1C(=O)N1CCC2(CC1)OCCO2,0,0.102533616,25992 -15308,O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1,0,0.75723714,1356 -15309,Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1,0,0.4114852,8492 -15314,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccc4ccccc4c3)c21,0,0.5778374,4430 -15322,O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1,0,0.7848692,1040 -15323,COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCCCC2)cc1OC,0,0.40268147,8771 -15330,O=P(Cc1cc[n+]([O-])cc1)(c1ccccc1)c1ccccc1,0,0.23641784,16217 -15334,CSc1nsc(SC)c1NC(=O)N1CCCCC1,0,0.12934314,23977 -15335,COc1ccc([N+](=O)[O-])cc1C1NN=C(c2cccc3ccccc23)S1,0,0.81351644,712 -15342,N#CC1=C(N)OC2=C(CN(Cc3ccccc3)C/C2=C\c2cccnc2)C1c1cccnc1,0,0.64486045,3125 -15354,NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3,1,0.7357769,1669 -15361,COc1cc2c(cc1OC)C1C/C(=N\O)C(CC(C)C)CN1CC2,0,0.30846804,12424 -15366,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2ncccc2c1,0,0.14420158,22818 -15367,C/C(=N\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1,0,0.7193875,1912 -15377,CN1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,0,0.12723684,24120 -15390,COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2,0,0.688126,2401 -15392,Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N,0,0.12864591,24031 -15406,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.111452654,25319 -15413,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1,0,0.16444768,21254 -15430,Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1,0,0.30645347,12521 -15433,CCN1CCN(CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,0,0.25861487,14872 -15434,COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCC3)nc3ccccc3c2=O)cc1,0,0.14505035,22756 -15435,COc1ccc(C(=O)Nn2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)cc1,0,0.10597259,25734 -15436,COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1,0,0.2464795,15577 -15437,COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1,0,0.1473927,22553 -15457,O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2)CC1,0,0.11787188,24809 -15459,O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.29597825,12974 -15479,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc2n(C)c1=O,0,0.057510182,28611 -15480,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1,0,0.04641346,28934 -15482,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(C(=O)c2ccco2)CC1,0,0.09944451,26235 -15502,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1,0,0.10971302,25459 -15510,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1,0,0.081034824,27475 -15517,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13965374,23193 -15522,O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1,0,0.06612873,28262 -15523,O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1,0,0.3584394,10377 -15525,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)CC1,0,0.11946956,24684 -15527,O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc2ccccc12,0,0.32725993,11603 -15536,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1,0,0.26210582,14689 -15545,CC1(C)CC(=O)c2cc(OCC(=O)N3CCOCC3)ccc2O1,0,0.037215758,29108 -15546,CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCOCC3)ccc2O1,0,0.048193645,28895 -15553,CCOC(=O)Cn1c(=S)[nH]c2c(oc3ccc(Cl)cc32)c1=O,0,0.4103229,8525 -15567,O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccccc1,0,0.36169532,10246 -15568,O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1,0,0.1734217,20531 -15569,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)n[nH]1,0,0.41425458,8396 -15570,CCOC(=O)N1CCC(n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)CC1,0,0.058997657,28558 -15573,O=C(CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccc(F)cc1,0,0.33282775,11363 -15577,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCc2ccccc21,0,0.3723856,9880 -15578,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCCc1ccccc1,0,0.12208705,24515 -15590,Cc1ccc(C)n1-c1nc(=S)[nH][nH]1,0,0.28599086,13426 -15601,Cc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.33614695,11235 -15602,COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(OC)cc2)N3)cc1,0,0.3473579,10786 -15603,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)CS(=O)(=O)C2,0,0.24193895,15863 -15610,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NC3CCCCCCC3)cc12,0,0.080268905,27532 -15621,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cc(C)ccn3)ccc21,0,0.22877574,16698 -15622,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCCC3)ccc21,0,0.09449832,26592 -15623,O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.6820884,2504 -15641,CCCN1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.07163368,27990 -15642,Cc1cccc(CN2CCC(CNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1,0,0.06789778,28181 -15660,Cc1ccc(N(C(=O)C2CCC(=O)N2)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.13095956,23842 -15661,O=C(Cc1cccs1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.22196984,17104 -15663,O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.10221436,26026 -15664,O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.12320516,24431 -15668,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNC(=O)c1ccccc1,0,0.061452843,28462 -15669,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.21460396,17583 -15672,CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O,0,0.15865175,21679 -15683,COCCCNC(=O)C1CC(=O)OC1c1ccc(OC)c(OC)c1,0,0.07786141,27662 -15686,Cc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1,0,0.596642,4060 -15695,COC(=NC1CCCCC1)C(O)c1c[nH]c2ccccc12,0,0.2062519,18167 -15699,O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.08965527,26918 -15700,O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1,0,0.087187335,27076 -15701,O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.10221436,26027 -15702,O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.19060764,19249 -15703,O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.12320516,24432 -15704,CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc2c(c1)OCO2)OCO3,0,0.5757139,4485 -15714,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.20221265,18438 -15718,Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1,0,0.43478203,7781 -15722,CCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.16378,21310 -15725,Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1,0,0.34299168,10952 -15728,Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21,0,0.11936119,24690 -15735,Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc2c1,0,0.8384896,472 -15741,COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,1,0.7455322,1514 -15747,CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1,0,0.22505993,16925 -15752,COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1,0,0.23239562,16466 -15757,Cn1c2ccccc2c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CCCCC3)c(=O)c21,0,0.20171006,18475 -15760,CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)NC3CC2(C)Oc2ccccc23)c1,0,0.29345313,13090 -15761,COc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1,0,0.4454896,7509 -15767,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCC2(CC1)OCCO2,0,0.03901432,29090 -15771,CC1CCN(C(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1,0,0.060176443,28513 -15783,Cc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2cccs2)cc1,0,0.32065442,11903 -15786,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.11153761,25315 -15797,CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,1,0.13555911,23501 -15799,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.24199864,15862 -15800,O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.7342877,1693 -15802,c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12,0,0.22925638,16663 -15803,Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C,0,0.8576041,322 -15809,c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1,0,0.35679516,10449 -15811,Cc1cc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)no1,0,0.7064796,2114 -15813,COc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1OC,0,0.6479547,3058 -15814,COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC,1,0.5452327,5126 -15816,O=C(c1ccco1)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.07360866,27895 -15818,O=C1c2cnccc2CN1Cc1ccccc1,0,0.13733262,23373 -15826,Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=Nc2ccc3c(c2)OCO3)cc1,0,0.7704791,1193 -15830,CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O,0,0.23043768,16584 -15834,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3)o2)c1,0,0.13207497,23762 -15835,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCCC1,0,0.16694252,21048 -15836,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1,0,0.16694252,21049 -15841,O=C(NCCCN1CCCC1)c1ccc(CSCc2cccc(Cl)c2)o1,0,0.3061979,12537 -15851,O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCCc1ccc(Cl)cc1,0,0.32635897,11629 -15852,O=C(CCc1nc2cccnc2n1Cc1ccccc1)N1CCOCC1,0,0.105551966,25772 -15857,O=C(Oc1nsnc1N1CCOCC1)c1ccccc1,0,0.15285808,22120 -15862,CCOC(=O)N1CCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.20702349,18110 -15869,CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OCC,0,0.6788152,2553 -15871,CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1-c1ccccc1,0,0.50288075,6125 -15879,O=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21,0,0.29818207,12874 -15884,CN(Cc1ccccc1)C(=C(Cl)Cl)/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-],0,0.3902839,9216 -15888,COc1ccc(C(=O)CC(c2ccccc2)C2C(=O)CCCC2=O)cc1,0,0.26636776,14464 -15897,COc1ccc(CNC(=O)c2cc3c(s2)CS(=O)C3)cc1,0,0.39393234,9078 -15904,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.15576825,21921 -15921,O=C1N=C(c2ccccc2)S/C1=C\c1cccs1,0,0.74377114,1545 -15946,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.090422645,26861 -15954,CN(CC(=O)NCCN1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.07519773,27810 -15958,O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1,0,0.26541045,14509 -15959,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.17863098,20129 -15964,Cc1nn(-c2ccccn2)c2c1-c1nc(N3CCOCC3)ncc1CC2,0,0.5276257,5514 -15970,O=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1,0,0.12871024,24024 -15971,COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1,0,0.36656168,10072 -15972,CCOC(=O)CN1C=C(c2ccc3ccccc3n2)C(C[N+](=O)[O-])c2ccccc21,1,0.421791,8167 -15978,Cc1cc(-c2ccccc2)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,0,0.4811998,6606 -15987,CN1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.11198413,25279 -15994,Cc1oc(-c2cccs2)nc1CSCC(=O)NC1CC1,0,0.12998103,23920 -16007,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.16542828,21162 -16011,CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1,0,0.18669829,19540 -16014,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccco1,0,0.26049158,14773 -16022,CN(CCCNS(=O)(=O)c1cccc2cccnc12)Cc1ccccc1,0,0.42065573,8203 -16026,O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CC(c3ccccc3)CC2=O)c1,0,0.17441975,20449 -16027,CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21,0,0.49826393,6229 -16039,Cc1cc2c(cc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)n2Cc2c(F)cccc2Cl)o1,0,0.3435639,10934 -16048,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1,0,0.6890069,2385 -16051,O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.27907366,13776 -16068,O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1,0,0.5690645,4616 -16069,O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1,0,0.45475194,7248 -16070,CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3s2)CC1,0,0.46218535,7059 -16080,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.06728967,28209 -16085,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCCCC2)C1,0,0.11006266,25430 -16087,O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCCN1CCN(c2ccccc2F)CC1,0,0.19450656,18976 -16090,O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.117563695,24841 -16092,COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1OC,0,0.11472565,25066 -16096,Cc1nc2nc(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(C)n2n1,0,0.15269426,22137 -16105,CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1,1,0.5949653,4089 -16123,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.0855999,27178 -16126,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)ccc21,0,0.33711675,11194 -16129,Cn1cc(C(=O)NCC2COc3ccccc3O2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.20969012,17905 -16130,CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)CCc1ccccc1,0,0.15040731,22301 -16131,Cn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17410256,20478 -16132,CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NC3CCCCC3)C(C)C)ccc21,0,0.053845797,28741 -16142,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1,0,0.07655655,27734 -16143,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC1,0,0.04551112,28950 -16154,CCC1CCCCN1CCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.1101765,25420 -16157,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.17068273,20742 -16161,Cc1nc2nc(SCC(=O)NCCN3CCOCC3)nn2c(C)c1Cc1ccccc1,0,0.10498722,25810 -16166,O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1,0,0.28139013,13672 -16169,Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.3533544,10561 -16170,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.2242809,16969 -16179,Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)n[nH]1,0,0.49547267,6289 -16180,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1)NCc1ccco1,0,0.5552051,4915 -16181,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccncc1,0,0.08418025,27269 -16187,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCC1CCCO1,0,0.23703152,16183 -16190,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NC1CCCC1,0,0.21756376,17391 -16193,Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1,0,0.3168859,12073 -16194,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N(CCc1ccccc1)Cc1ccccc1,0,0.33810577,11160 -16196,CC1CC(C)CN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.049928386,28854 -16199,CCN1CCN(C(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)CC1,0,0.12570016,24226 -16200,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c(=O)c2cc1OC,0,0.24192028,15864 -16201,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OC,0,0.25270057,15217 -16202,COc1cc2[nH]c(=O)n(CCC(=O)N3CCC(N4CCCCC4)CC3)c(=O)c2cc1OC,0,0.08326172,27330 -16215,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1,0,0.11165211,25303 -16220,Cc1nc2c3ccccc3nc(SCC(=O)N3CC(C)CC(C)C3)n2n1,0,0.14510782,22751 -16221,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccco3)C(=O)N12,0,0.07851997,27631 -16223,COc1cccc2c1OC1(C)CC2NC(=O)N1,0,0.2054807,18231 -16225,Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2,0,0.4955883,6286 -16229,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(C2CCCCC2)CC1,0,0.06162519,28454 -16232,COCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O,0,0.18641339,19560 -16257,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.21495987,17562 -16275,O=C(NCCc1ccccc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.19540785,18907 -16276,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1,0,0.30621392,12535 -16279,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3nccs3)ccc21,0,0.20599194,18187 -16282,Cc1c(C(=O)N2CCC(C)CC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.12946108,23966 -16313,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.204141,18318 -16314,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1,0,0.4092443,8566 -16315,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12,0,0.19319278,19056 -16316,O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1,1,0.82587963,586 -16318,O=C(NCCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,1,0.7598165,1328 -16321,O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1,0,0.3514075,10643 -16335,CC(C)c1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1,0,0.752217,1423 -16366,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ccc21,0,0.09843688,26308 -16370,Cc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1,0,0.38931596,9252 -16375,CCCN1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.23733571,16161 -16385,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCCC3)ccc2N1,0,0.11468848,25067 -16394,CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1,0,0.5676888,4637 -16399,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.10854727,25563 -16402,Cc1ccc2ccccc2c1Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.26906377,14300 -16415,O=C(CCC1CCCCC1)Nc1cccnc1,0,0.26234722,14672 -16430,O=[n+]1cc(-c2cccc3ccccc23)n([O-])c2c1CCC2,0,0.58556426,4287 -16433,S=c1sc2c(N3CCN(Cc4ccccc4)CC3)ncnc2n1-c1ccccc1,0,0.7828479,1062 -16441,CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1,0,0.4630742,7038 -16443,OC(COCc1ccc2c(c1)OCO2)CN1CCN(Cc2ccccc2)CC1,0,0.3979052,8944 -16445,O=C(CN1CCCCC1)Nc1cccc2c1OCO2,0,0.15914984,21645 -16446,C/C(NCc1ccccc1)=C(\C#N)C(=O)NCc1ccccc1,0,0.40014878,8868 -16451,O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1,0,0.12645467,24171 -16460,S=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,0,0.22306122,17038 -16464,CC1CCC(C(=O)c2c(O)c3ccccc3oc2=O)CC1,0,0.30286714,12668 -16470,S=C(c1ccc2c(c1)OCO2)N1CCCCCC1,0,0.19862567,18683 -16484,O=C(CCC1CCCC1)NCc1cccs1,0,0.27778044,13842 -16485,CCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.77666706,1146 -16493,O=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1,0,0.13649307,23442 -16511,O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCOCC1,0,0.41698977,8323 -16513,Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1,0,0.19365178,19033 -16514,O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.22593445,16876 -16515,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1,0,0.21618018,17483 -16516,Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1,0,0.1866011,19549 -16517,Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1,0,0.1866011,19550 -16519,O=C(Nc1ccccc1)c1ccc(NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.26871866,14321 -16520,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1,0,0.11721093,24877 -16522,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(=O)NC1CCCCC1,0,0.28271946,13591 -16531,Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,1,0.8322494,520 -16540,Cc1c(NS(=O)(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2cccnc2s1,0,0.84248286,440 -16561,CN1C(=O)CSC1=NCC12CC3CC(CC(C3)C1)C2,0,0.43263093,7850 -16564,O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1,0,0.105720185,25759 -16566,N#C/C(=C\N1CCOCC1)c1ccccc1,0,0.37692264,9692 -16569,O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1,0,0.3022859,12699 -16574,COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12,0,0.63953424,3214 -16596,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1,0,0.38004333,9569 -16606,N#CC1=C(N)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C12CCCC2,0,0.78843266,988 -16608,CC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1,0,0.56608295,4666 -16612,COn1c2c(c3c4nonc4ccc31)CCCC2,0,0.5839443,4318 -16613,[O-][n+]1c2c(c3c4non(O)c4ccc31)CCCC2,0,0.33230782,11381 -16622,CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)cc1,1,0.75376415,1405 -16629,c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1,0,0.13888325,23246 -16634,Cn1c(-c2ccc(C=O)s2)nc2c3ccccc3c3ccccc3c21,1,0.8945775,133 -16637,O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.15662646,21844 -16649,O=C1CC(C(=O)N2CCOCC2)C2(CCCCC2)O1,0,0.055468954,28680 -16653,O=C(Cc1ccccc1)N/N=C/C1CC2CCC1C2,0,0.14322154,22915 -16659,O=C(N/N=C/C=C/c1ccccc1)C1CC1(c1ccccc1)c1ccccc1,0,0.49125808,6377 -16666,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,1,0.73112804,1746 -16671,O=C(Nc1ccc2ccccc2c1)Nc1ccc2snnc2c1,1,0.59996563,3995 -16681,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccncc2)cc1,0,0.19746014,18768 -16686,O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccncc2)no1,0,0.15637435,21862 -16691,c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)cc1,1,0.29422492,13044 -16714,Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1C,0,0.24639574,15585 -16721,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1,0,0.37776524,9654 -16740,CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccco2)cc1)c1ccccc1,0,0.22004098,17222 -16757,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.041533675,29044 -16761,Cc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C,0,0.40825546,8611 -16764,Oc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1,0,0.7879186,996 -16770,CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O,0,0.10919174,25510 -16775,CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1-c1ccccc1,0,0.27794504,13830 -16784,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,0,0.35861227,10371 -16788,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2,0,0.44283596,7572 -16803,CN1C(=O)/C(=C2\SC(N3CCCCCC3)=NC2=O)c2ccccc21,0,0.37896416,9615 -16806,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1,0,0.26495147,14530 -16808,O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1ccccc1,0,0.68101346,2519 -16811,O=C(CCCN1C(=O)c2ccccc2C1=O)NCC1CCCO1,0,0.11862706,24749 -16815,CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N,0,0.646611,3085 -16830,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(N)=O)cc1,0,0.18343946,19774 -16835,CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1,1,0.88441277,172 -16842,CCOc1c(C)cc(-c2[nH+]cccc2O)cc1C,0,0.60828036,3818 -16857,C/C(=N/NC(=O)c1ccoc1C)C12CC3CC(CC(C3)C1)C2,0,0.39309043,9110 -16858,N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2,0,0.7305961,1759 -16862,O=C(NC1CCCC1)c1ccc(CN2CCOCC2)cc1,0,0.24085282,15927 -16865,O=C1C(C=NCc2ccncc2)=C(O)c2ccccc21,0,0.47793806,6677 -16875,O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,0,0.19646959,18821 -16878,O=C(Cn1c(-c2cncs2)nc2ccccc21)NCc1ccccc1,0,0.33680117,11207 -16886,CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12,0,0.34207314,10985 -16905,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccn2)=N1,0,0.28305614,13571 -16906,O=c1c2c3c(sc2nc2n1CCCCC2)CCC3,0,0.34047616,11055 -16908,CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1,1,0.7752931,1160 -16917,O=C(NCc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1,0,0.10793854,25603 -16919,CC1(C)C(=O)OC(c2cccs2)C2(CCCCC2)C1=O,0,0.16295654,21361 -16923,CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1,1,0.6148754,3698 -16927,Cc1ccc(S(=O)(=O)C2CCOC2=O)cc1,0,0.24653003,15571 -16930,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2,0,0.46718168,6930 -16941,Cc1cc(C(=S)N2CCOCC2)c(C)n1C1CC1,0,0.1256377,24231 -16954,Cc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C,0,0.4141827,8399 -16965,O=C(Cc1coc2ccc3ccccc3c12)N1CCc2ccccc21,0,0.76660717,1246 -16967,CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1,0,0.21066509,17832 -16968,O=C(c1cccs1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.46412787,7007 -16972,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.14412133,22828 -16981,N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2,1,0.6048475,3881 -16983,O=C(c1ccc(C(=O)N2CCOCC2)s1)N1CCOCC1,0,0.08810517,27014 -16987,S=c1[nH]nc(Cc2cccc3ccccc23)n1-c1ccccc1,0,0.5103341,5934 -16996,c1ccc(COc2ccc(OCCCCN3CCCCC3)cc2)cc1,0,0.46754614,6926 -17025,O=S(=O)(NC1CCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.22025937,17208 -17038,Cc1ccc(NC(=O)C2=C(O)CCn3c2nc2ccccc23)cc1,0,0.70467466,2147 -17046,CC(=O)C1=C(O)CCC1=NCCc1ccccc1,1,0.20192486,18458 -17060,CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1,0,0.11787904,24807 -17068,COc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)C=C2C,0,0.7362475,1656 -17069,Cc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12,0,0.2983184,12867 -17102,Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,0,0.1777081,20192 -17114,N/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)c1ccncc1,0,0.24735554,15528 -17119,Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1,0,0.513422,5865 -17121,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3,0,0.4239442,8105 -17156,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCCCCC1,0,0.05517706,28690 -17158,O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1,0,0.17555246,20344 -17162,O=c1oc2ccccc2cc1-c1nc(-c2cccs2)cs1,0,0.79344577,931 -17172,Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1,0,0.5933534,4117 -17179,CSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O,0,0.4007065,8843 -17202,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc2ccccc12,0,0.3547707,10520 -17210,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCN1CCOCC1,0,0.32247883,11812 -17225,COC(=O)c1ccc(NC(=O)CC[NH+]2CCCCC2)cc1,0,0.14207463,23018 -17227,CC12CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)(OC1=O)C2(C)C,0,0.23135588,16528 -17228,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1,0,0.14722042,22579 -17232,CCOC(=O)N1CC[NH+](CCC(=O)Nc2cccc(Br)c2)CC1,0,0.08496929,27221 -17236,CC1(C)CC(N2CCC(=O)NC2=S)CC(C)(C)N1,0,0.09285601,26711 -17243,O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3ccccc3)cc2N1,0,0.39912865,8893 -17247,O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,0,0.23977628,16004 -17255,O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1,1,0.40053985,8853 -17256,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.23308712,16416 -17262,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1,0,0.13655159,23436 -17265,O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.20362799,18356 -17270,Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.4632435,7032 -17279,Cc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1,0,0.20816846,18016 -17286,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccccc1,0,0.2939763,13061 -17291,COc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1,1,0.7699097,1203 -17293,CC1(C)CC(=O)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc2C1,1,0.4864071,6493 -17307,COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1,0,0.45164156,7331 -17309,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2ccccc2c1Cl,0,0.41496143,8374 -17314,CC1CCc2cc(F)ccc2N1C(=O)C1(C)CC1(Cl)Cl,0,0.40305957,8762 -17321,O=C(c1ccccc1F)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.20314166,18381 -17322,O=C(CCS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1,0,0.08506393,27216 -17323,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.31435433,12190 -17332,COc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1,0,0.7701425,1200 -17334,FC(F)(F)c1cnc(Oc2ccccc2-c2nnco2)c(Cl)c1,0,0.36365628,10164 -17336,O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)cc1,0,0.4891437,6423 -17338,O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccc(F)cc1,0,0.7796494,1103 -17359,COc1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.14667858,22616 -17366,C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1O)C2,0,0.32843935,11554 -17373,O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.20652074,18150 -17379,CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C,0,0.855521,337 -17399,O=C1c2ccccc2C(=O)N1CCSc1n[nH]c(=S)s1,0,0.42014956,8217 -17409,C=C1CSc2nc3ccccc3c(=O)n21,0,0.30342263,12649 -17410,CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1,0,0.8740358,228 -17433,COc1cc2c(cc1NC(=O)CCCCCN1C(=O)CCC1=O)oc1ccccc12,0,0.1736367,20510 -17435,CC(=O)N1CCN(Cc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)CC1,0,0.134511,23598 -17441,O=C(NCCc1ccccc1)c1ccc(OCCOc2ccccc2)cc1,0,0.32160565,11854 -17460,O=S(=O)(Nc1cccc2c1ccc1cccn12)c1cccs1,1,0.71874183,1930 -17464,O=C(O)CC(c1cccc2ccccc12)n1cccc1,0,0.13808137,23315 -17492,O=C1NC2(CCCCC2)NN1c1ccccc1,0,0.20751294,18072 -17538,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC,0,0.17614563,20304 -17545,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1cccc2ccccc12,0,0.24849519,15463 -17550,CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1cc(C=O)c2ccccc21,0,0.38009182,9567 -17563,COC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1,0,0.24875365,15447 -17566,O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1,0,0.20379734,18339 -17570,COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1C,0,0.1669925,21045 -17581,O=C(Nc1nnc(C2CC2)s1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.2838995,13526 -17584,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1,0,0.63240147,3344 -17586,Nc1c(C(=O)C2CC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.8068624,769 -17594,CN1CCC(=NNC(=O)C(=O)NC2CCCC2)CC1,0,0.1511808,22252 -17600,O=C(Cc1ccccc1)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.19048673,19263 -17608,COc1ccc2cc(Br)ccc2c1CC(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.242643,15817 -17611,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCC2,0,0.1072732,25645 -17618,CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O,0,0.30998814,12372 -17633,N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1,0,0.5660658,4668 -17640,CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccccc5)ncnc4c3cc2CO1,0,0.81492776,695 -17642,O=C(Cc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.3650842,10119 -17653,Cn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21,0,0.719091,1919 -17666,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1,0,0.23773074,16133 -17668,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1,0,0.37817246,9637 -17671,O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.35296223,10577 -17686,Cn1cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.5122333,5893 -17698,O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1,0,0.39605865,9008 -17700,O=C1C2CC=C(Cl)CC2C(=O)N1CCN1CCOCC1,0,0.11672241,24919 -17703,CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)N(C)C1=S,0,0.3865589,9363 -17709,O=C(NCc1ccccc1)c1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)cc1,0,0.6053906,3875 -17712,CCCCC(=O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1,0,0.82033515,642 -17714,COc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21,1,0.3870191,9342 -17716,O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.3834396,9455 -17721,O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,0,0.49747768,6249 -17729,Cc1c(N=Cc2ccccn2)c(=O)n(-c2ccccc2)n1C,0,0.24002866,15981 -17747,Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccs1,0,0.22579238,16887 -17752,O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCCO2,0,0.14105159,23082 -17755,COc1ccccc1-c1nnc(Sc2nc([N+](=O)[O-])nn2C)o1,1,0.13387099,23641 -17762,CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)NCc1ccccc1,0,0.3201869,11925 -17792,O=C(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.11114644,25354 -17794,CCN1CC2=C(OC(N)=C(C#N)C2c2cccs2)/C(=C\c2cccs2)C1,0,0.7509157,1441 -17797,CC1(C)CC(=O)c2sc(NC(=O)C3COc4ccccc4O3)nc2C1,0,0.32137373,11865 -17798,COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1,0,0.25797614,14902 -17802,CCSc1nnc(NC(=O)c2cccc3ccccc23)s1,0,0.39823747,8933 -17803,Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(C)(C)C)c1C#N,0,0.66835296,2725 -17804,CC1(C)CC(=O)c2sc(NC(=O)c3ccc4ncsc4c3)nc2C1,0,0.23412153,16365 -17807,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2C2CCCCC2)s1,0,0.066913,28230 -17808,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCCC1,0,0.16054207,21541 -17816,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1,0,0.07297838,27931 -17819,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccco1,1,0.75552386,1384 -17824,Cc1ccc(NC(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3203216,11916 -17831,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1,0,0.1652066,21190 -17854,O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1,0,0.19231981,19117 -17867,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)no1,0,0.33059403,11457 -17872,O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCC1,0,0.24580227,15622 -17874,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1,0,0.51961493,5693 -17883,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.0994086,26238 -17884,O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccco2)CC1,0,0.113135464,25191 -17888,Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1,0,0.83130425,533 -17903,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(N)=O)cc1,0,0.15741667,21780 -17911,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.09739216,26390 -17916,COc1ccc(-c2noc(CSc3nc(-c4ccccc4)cc(=O)[nH]3)n2)cc1,0,0.62762743,3445 -17923,COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12,1,0.30243888,12692 -17929,CCN(CC)C(=O)CN1C(=O)COCC1=O,0,0.10481855,25821 -17947,CCOC(=O)c1c(Nc2ccccc2)sc(/C=C2\C=Nc3ccccc32)c1O,0,0.88689184,165 -17970,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21,0,0.19394141,19005 -17971,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12,0,0.70642346,2115 -17976,O=C(O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2,0,0.5439985,5153 -17981,Cc1cc(C2(c3cc(C)c(NC(=O)CN4CCOCC4)c(C)c3)CCCCC2)cc(C)c1NC(=O)CN1CCOCC1,0,0.48730576,6474 -17984,CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1,1,0.47061232,6848 -17986,O=c1c2c3c(sc2nc2n1CCCC2)CCCCC3,0,0.34047616,11056 -17988,O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1,0,0.22075167,17178 -18005,Cc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1,1,0.67901176,2549 -18012,Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccncc2)no1,0,0.53828937,5282 -18033,Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C,0,0.44078836,7625 -18037,Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1,0,0.3214951,11858 -18046,O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1,0,0.24708083,15543 -18053,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccco1,0,0.15035683,22302 -18054,O=C(Cc1cccc2ccccc12)N1CCCc2ccccc21,0,0.32214338,11827 -18062,Cc1nc([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1,0,0.68825537,2397 -18064,O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1,0,0.47625783,6716 -18072,CCN(CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.07648917,27739 -18077,CC(Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2ccccc2)on1,0,0.20433086,18306 -18105,O=c1cc(-c2cccs2)oc2ccc(Cl)cc12,0,0.5902571,4177 -18128,COc1ccc(NC(=O)c2sc(SCc3ccccc3)nc2N)cc1,0,0.60979515,3788 -18135,COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C,1,0.6869706,2427 -18139,COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1,0,0.47041038,6858 -18140,CCCc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.11126483,25341 -18143,O=C(Nc1nnc(CCN2CCOCC2)s1)c1ccccc1,0,0.1420117,23021 -18145,N=c1c2c(ncn1CCN1CCOCC1)Oc1ccc3ccccc3c1C2c1ccccc1,0,0.8490019,390 -18151,O=C(CCC(=O)N1CCOCC1)Nc1nnc(C2CCCCC2)s1,0,0.06210108,28436 -18153,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1C=Nc1cccc(F)c1,0,0.29205513,13154 -18161,O=C1COc2ccccc2CN1,0,0.2410171,15913 -18163,Cc1nn(-c2ccccc2)c2c1C(=O)N(Cc1ccccc1)C(=O)C(C)(C)C2,0,0.26023507,14785 -18164,Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O,0,0.257351,14943 -18172,N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1,0,0.5706457,4588 -18178,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCc3ccccc3C1)cn2C,0,0.08369889,27300 -18189,CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccc2ccccc12,1,0.63489014,3287 -18192,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.407678,8632 -18193,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.19191429,19153 -18195,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2cccs2)cn3C)CC1,0,0.17971997,20054 -18198,Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1,0,0.13342239,23672 -18202,O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2,0,0.50626165,6041 -18218,Nc1nc(N2CCOCC2)cc(=O)[nH]1,0,0.13009356,23911 -18242,COC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2,0,0.435377,7765 -18248,O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.12957075,23954 -18262,Cc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1,0,0.36014134,10304 -18263,Oc1oc(-c2ccccc2)nc1C=Nc1cccc2ccccc12,0,0.8036015,804 -18273,Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1,0,0.3762222,9725 -18282,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1,0,0.4572649,7194 -18295,CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1,0,0.5092566,5964 -18296,CC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1,0,0.18330999,19788 -18298,Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1,0,0.19006589,19293 -18333,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc3ccccc23)cc1,0,0.3808823,9542 -18334,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)cc1,0,0.41445643,8391 -18347,O=C1c2ccccc2CN1CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.2700006,14249 -18352,COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1OC,0,0.52051353,5667 -18355,Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1,1,0.6390885,3218 -18356,c1ccc(-c2nc(NCc3ccco3)c3oc4ccccc4c3n2)cc1,1,0.79724675,879 -18361,O=c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)nn1-c1ccccc1,0,0.26212776,14687 -18369,C(=C/c1ccccc1)\CSc1nnc(-c2ccccc2)n1Cc1ccco1,1,0.57166684,4565 -18371,CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2,1,0.8061378,777 -18395,CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1,0,0.58625114,4268 -18401,CN=C1c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1,1,0.500841,6174 -18412,Cc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1,0,0.27618742,13930 -18415,Nc1nnc(CC(c2ccccc2)c2ccccc2)s1,0,0.35272828,10591 -18416,CC(CN1CCCCC1)OC(=O)C1c2ccccc2Oc2ccccc21,0,0.37710652,9687 -18417,C[N+]1(CCCCCCC(=O)/C=N/O)CCCCCC1,0,0.39354578,9088 -18419,Cc1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1,0,0.8139752,707 -18434,c1ccc(-n2ncc3c(N4CCN(CCOc5cccc6ccccc56)CC4)ncnc32)cc1,0,0.7880388,993 -18435,N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2,0,0.7635506,1276 -18445,N#Cc1cc(Oc2cccnc2)c(Oc2cccnc2)cc1C#N,0,0.5872897,4243 -18448,CC(Oc1cc(-c2ccccc2)cc2ccccc12)C(=O)N1CCOCC1,0,0.33118576,11420 -18451,Cc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1,0,0.08183322,27419 -18455,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.5597528,4823 -18457,O=C(NCCCN1CCOCC1)C1COc2ccccc2O1,0,0.1984925,18694 -18458,c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1,1,0.60581094,3864 -18465,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1,0,0.18162434,19913 -18481,Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.2582356,14886 -18503,CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)CCCC3)c(C#N)c1C,0,0.87140054,242 -18510,Cn1nc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.32333854,11774 -18520,COc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccs2)C(C#N)=C(N)O3)cc1OC,0,0.38805312,9304 -18523,CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.8478515,399 -18525,CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3,0,0.777442,1132 -18533,Cc1cccc(C)c1N1CCc2cn[nH]c21,0,0.3410652,11027 -18548,Cc1nn(-c2ccccc2)c2c1C(=O)N(c1ccccc1)C(=O)C(C)(C)C2,0,0.24843128,15467 -18555,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCCC2,0,0.28500724,13483 -18562,COc1cccc(-c2nc(N3CCN(c4ccccc4)CC3)c3ccccc3n2)c1O,0,0.8639315,283 -18565,COC(=O)c1cc(Br)c(=O)n(CCN2CCCC2)c1,0,0.16948463,20831 -18574,CCN1C(=O)/C(=C\N2CCOCC2)SC1=S,0,0.22672845,16830 -18594,CC1(C)Cc2ccccc2-c2nnc(-c3ccco3)n21,0,0.36161247,10249 -18605,Cc1c(Nc2cc(N3CCCC(C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.13522874,23534 -18613,O=C1C2C3C=CC([C@@H]2C(=O)N1C1CC1)[C@H]1C(=O)N(C2CC2)C(=O)C31,0,0.13089013,23850 -18626,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1C=CCCC1,0,0.35498798,10509 -18627,COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.6883053,2396 -18630,COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1,1,0.33241427,11376 -18632,COc1ccc(CC2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.37512726,9776 -18633,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCC1CCCO1,0,0.112660296,25226 -18655,C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1,0,0.24969412,15399 -18664,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN(C)CC1OCCO1,0,0.11449375,25079 -18669,N#Cc1nc(Cc2cccc3ccccc23)oc1NCCN1CCOCC1,0,0.5148054,5828 -18680,COc1ccc2c(c1)c1nc3ccccc3nc1n2CCn1c(=O)oc2ccccc21,0,0.8535797,351 -18705,O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1,0,0.13161421,23801 -18717,Cn1c[n+](C)cc1C(O)c1ccccc1,0,0.21958964,17255 -18723,CCCCN1C(=O)C(NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,0,0.16130869,21488 -18724,CCOC(=O)C1=C(O)C(Nc2nc3ccccc3s2)(C(F)(F)F)N=C1C,0,0.681834,2508 -18728,COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1,0,0.6066536,3845 -18741,O=C(CCNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.11738388,24860 -18747,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)/C=C/c1ccccc1,0,0.29107478,13189 -18773,c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)n[nH]4)SC3)cc2)cc1,1,0.8279442,571 -18778,Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1Cc1ccccc1,0,0.8594498,304 -18782,CCOC(=O)C1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC1c1ccccc1,0,0.20503598,18261 -18816,O=C1N[C@@H](Cc2ccccc2)C(=O)N1CCN1CCOCC1,0,0.103826046,25901 -18819,C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2ccccc2c1,1,0.58145714,4360 -18821,Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1,0,0.57670873,4451 -18822,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1OC,0,0.13604917,23467 -18824,N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1,0,0.3641697,10147 -18828,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1,1,0.35975412,10323 -18829,CC(C)C(=O)Nc1nnc(CCN2CCOCC2)s1,0,0.13979948,23179 -18838,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCC(C)CC2)n1,0,0.7956749,897 -18839,CCN(CC)c1nc2ccccc2nc1-n1nc(C)cc1C,0,0.6726006,2659 -18840,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCC2)n1,0,0.6705895,2689 -18846,Cc1nn2c(N3CCN(C4CCCC4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.6063802,3849 -18852,O=C1C(=Nc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21,1,0.6847557,2463 -18855,CCn1c(O)c(C=NC2CCCC2)sc1=S,0,0.3352757,11267 -18857,CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F,0,0.53141165,5434 -18869,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.2750932,13982 -18881,CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)C2(O)C(F)(F)F,0,0.088639334,26988 -18913,Cc1cc(C)c2c3c(sc2n1)C(=O)N(Cc1ccccc1)CC(=O)N3,0,0.4212139,8187 -18916,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.515822,5794 -18917,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCC1CCCO1,0,0.3962691,8997 -18922,CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCN23)CS1,0,0.43646076,7732 -18926,COc1ccc2c(c1)c(=O)oc1cc3occ(C(C)(C)C)c3cc12,0,0.84138817,449 -18929,CC(C)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1,0,0.41714105,8318 -18935,Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2ccccc12,0,0.5060304,6047 -18944,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)cc2)cc1,0,0.3006949,12766 -18963,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccccc2Cl)cn3C)CC1,0,0.20756353,18070 -18980,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1cccc2ccccc12,0,0.5811506,4368 -18982,O=c1[nH]nc(Cc2ccc3ccccc3n2)c2ccccc12,0,0.5403797,5234 -18985,CCOC(=O)c1sc(C)c(C(=O)NC2CCCCC2)c1N,0,0.2607812,14750 -19001,O=c1[nH]c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2o1,0,0.23200504,16493 -19012,CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1,0,0.16623476,21105 -19018,O=C(NC(C(=O)N/N=C/c1c2ccccc2cc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,1,0.5798635,4392 -19019,O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.47714072,6699 -19025,O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1,0,0.5065935,6028 -19037,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.45112917,7342 -19039,O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21,0,0.4320926,7862 -19042,c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,1,0.31943756,11953 -19044,CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21,1,0.2379973,16110 -19050,OC1C2(Cc3ccccc3)CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.36703262,10061 -19076,CC(=O)OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21,0,0.35500526,10508 -19078,Fc1ccc(SCCc2cc[nH+]cc2)cc1,0,0.28698733,13389 -19086,CN1C(=S)SC(N(O)C(=O)Nc2cccc3ccccc23)C1(C)C,0,0.18907444,19366 -19088,CCN1C(=O)N(c2cccc3ccccc23)C(C)=CC1(C)C,0,0.41376203,8413 -19091,O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,0,0.63677466,3255 -19092,O=C(c1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.41257977,8450 -19097,Cc1sc2c(=O)n3c(nc2c1C(=O)NC1CCCCC1)CCCCC3,0,0.26019683,14788 -19100,CCOC(=O)c1sc(C)c2c1NC(C)(c1cccc3ccccc13)NC2=O,0,0.74379593,1544 -19102,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.3499015,10699 -19110,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc2ccccc2c1,0,0.46445197,6998 -19134,Cc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.73673904,1646 -19137,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2c2nc3ccccc3n21,0,0.7380602,1621 -19148,O=C(c1ccccc1)c1nc2ccccc2n(CCCn2c(=O)c(C(=O)c3ccccc3)nc3ccccc32)c1=O,0,0.55453116,4930 -19150,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)o1,0,0.43960392,7650 -19155,CSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3,1,0.53825647,5284 -19158,CCc1nc(NCc2cccnc2)c2oc3ccccc3c2n1,0,0.75602955,1376 -19170,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1,0,0.55426985,4935 -19172,CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)CC1,0,0.6813372,2513 -19180,CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)C(F)(F)F,0,0.13024871,23895 -19188,O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21,0,0.39967358,8876 -19203,Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CC3)cc12,1,0.31872177,11987 -19204,CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)OC(N)=C(C#N)C1c1ccccc1,0,0.79408765,916 -19205,Cc1ccccc1N1C(=O)c2ccccc2N2C(=O)c3ccccc3C12,0,0.73735887,1632 -19231,Clc1ccc2c(c1)C=Nc1c(NCc3ccccc3)ncnc1O2,0,0.7256153,1818 -19233,OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1,0,0.2880342,13340 -19236,CC1(C)N=C(c2cccs2)C(C)(C)N1O,0,0.2264386,16851 -19248,O=C1Nc2ccccc2/C1=C/C(=O)c1cccs1,1,0.72963375,1771 -19256,N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1/N=C/N1CCOCC1,0,0.79063684,965 -19267,Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1,0,0.74829465,1477 -19268,CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(Cl)cc1,1,0.83361346,510 -19269,CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1,0,0.80009353,847 -19302,COc1c(N2CCN(C(=S)NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.10326832,25935 -19308,Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1,0,0.34551817,10862 -19311,CCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2,0,0.32603773,11646 -19316,O=S(=O)(c1ccc(-c2csc(=Nc3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1,0,0.36828527,10019 -19317,COc1ccccc1CCN1C(=S)NC(C)(C)CC1(C)O,0,0.23679064,16196 -19324,O=C(Cc1ccccc1)Nc1nc(=O)c2ccccc2s1,0,0.35956976,10335 -19338,Cn1c(SCC(=O)NC2CC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.11123079,25347 -19339,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.41662815,8330 -19349,C=CCn1c(O)c(C=Nc2ccc(Cc3ccncc3)cc2)c(=O)[nH]c1=S,0,0.4979938,6234 -19354,CCn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3,0,0.33075207,11445 -19359,O=c1nc2n(c3sc4c(c13)CCCC4)C(CBr)CS2,0,0.5248187,5578 -19360,Cc1cccc(C)c1OCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O,0,0.45082125,7347 -19377,Cc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)c1,1,0.9173216,57 -19380,CC1(C)C2(C#N)C(N)=NC3(OCCO3)C12C#N,0,0.28449857,13502 -19381,N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)c1ccc(F)cc1,0,0.19464144,18959 -19384,O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCC3,0,0.6284467,3424 -19391,CCOc1cccc(OCC)c2c(C)[n+](CC3CCCO3)c(C)c1-2,0,0.5528509,4953 -19405,N#CC1=C(N)N(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N,0,0.44751596,7444 -19413,O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,0,0.64305556,3158 -19423,O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc2ccccc12,0,0.05084458,28837 -19424,O=c1/c(=C\c2ccc(O)cc2)sc2n1C(c1ccccc1)C(c1ccccc1)=NN=2,1,0.73439604,1690 -19426,CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1,1,0.6745301,2617 -19451,Cc1cc(NC2CCCCC2)nc(-c2ccccc2O)n1,1,0.6042911,3894 -19452,COc1ncnc2c1NC1=C(S2)C(=NCCC(=O)O)CC(C)(C)C1,0,0.3402361,11072 -19458,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.47125217,6835 -19459,O=C1CC(Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1,0,0.62274367,3547 -19461,Cc1ccc(C2Oc3ccccc3C3=C2C(c2cccs2)n2ncnc2N3)cc1,1,0.32745934,11596 -19466,COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC,0,0.5380826,5289 -19469,COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2cccs2)n1,1,0.7323329,1716 -19482,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1C(c1ccccc1)c1ccccc1)CCCC4,0,0.85980177,301 -19484,O=C(CC(Cc1ccccc1)c1ccco1)NC1CCCCC1,0,0.1905881,19253 -19486,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCc1cccnc1,0,0.45740467,7189 -19488,Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCOC2)c(=O)c2ccccc12,0,0.27950993,13754 -19497,Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O,0,0.22931169,16659 -19504,CC1(C)Cc2nc3oc4c(N5CCOCC5)ncnc4c3cc2CO1,0,0.6048458,3883 -19506,CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1,0,0.27702588,13888 -19515,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,0,0.14199911,23022 -19518,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C4CCCCC4)CC3)c12,0,0.2417714,15876 -19533,COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(=S)N1c1ccc(F)cc1,0,0.6901029,2366 -19534,Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1,1,0.75333947,1413 -19540,O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)CCn2c1nc1ccccc12,0,0.7788577,1117 -19544,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccncc3)ccc2O1,0,0.09643599,26451 -19547,COCCOC(=O)c1c(C)nc(SCC(=O)Nc2cccc3ccccc23)c(C#N)c1-c1ccco1,0,0.67411935,2629 -19552,Cc1nnc(SCC(=O)Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)s1,0,0.2348769,16315 -19558,Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c(=O)c2ccccc12,1,0.30031422,12783 -19564,CCCCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)NC1=S,0,0.6188219,3619 -19578,FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1,1,0.70734215,2099 -19582,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@@H]2C1,0,0.15254758,22152 -19583,c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1,0,0.3145303,12179 -19584,CSc1nc2n(n1)C(c1ccccn1)C1=C(CC(C)(C)CC1=O)N2,0,0.175816,20322 -19585,CN1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1,0,0.14210461,23012 -19586,C=CC[N+]1(CC#CCOC(c2ccccc2)c2ccccc2)CCOCC1,0,0.28915507,13287 -19603,CC(C)Cc1nc2oc3c(NCCCN4CCOCC4)ncnc3c2c2c1CCC2,0,0.73111457,1747 -19610,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccco4)nc3oc2c1,0,0.4957839,6282 -19615,Cc1ccc(-n2c(O)c(C=Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C,0,0.686026,2442 -19618,COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21,1,0.8506792,377 -19620,COc1cc2c(cc1OC)-c1cc(OCc3ccccc3Cl)nc(=O)n1CC2,0,0.60643494,3847 -19622,FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCc2cccnc2)n1,1,0.7711831,1184 -19626,Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)C3CCCCC3)ccc21,0,0.17611915,20308 -19627,Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1,1,0.5226953,5618 -19629,O=C(NCc1ccccc1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.19089806,19231 -19630,O=c1c2c3c(sc2n(CCN2CCCCC2)c(=O)n1Cc1ccco1)CCCCC3,1,0.35700876,10439 -19631,Cc1nc2nc(NCc3cccs3)nn2c(C)c1Cl,0,0.17902808,20098 -19637,CCn1c(C)cc2c(c1=O)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,0,0.44275144,7578 -19638,CCc1nc2sc3ccccc3c(=O)c2c(=O)n1CCOC,0,0.3026149,12678 -19649,CCCc1cc(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N,0,0.8069284,768 -19667,O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1,0,0.62565374,3488 -19669,CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12,0,0.74570894,1508 -19679,O=[N+]([O-])c1ccc(NCCNc2ccc(Cl)nn2)cc1,0,0.419163,8255 -19683,COc1nnc(-c2ccc(N3CCCCC3)c(NC(C)=O)c2)c2ccccc12,0,0.5476468,5067 -19690,COc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)cc1,0,0.6449895,3123 -19704,Cc1nc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs1,0,0.1643955,21260 -19708,Cc1cc(Nc2nnnn2-c2ccccc2)n(-c2ccccc2)n1,0,0.16624592,21103 -19720,Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)o1,0,0.21102189,17807 -19721,CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1ccco1,0,0.39871022,8913 -19722,COc1ccc(CCn2c(O)c(C=NCCN3CCCCC3)c(=O)[nH]c2=O)cc1OC,0,0.084789634,27235 -19725,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,1,0.89876974,110 -19731,CN1C(=S)SC(N(O)C=C2C=CC(=O)C=C2)C1(C)C,0,0.5026203,6128 -19749,O=CNCCCc1nc2ccccc2n1Cc1cccc2ccccc12,0,0.6545678,2949 -19756,CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccco3)C(=N)N12,0,0.7982315,867 -19765,Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1C,1,0.9154093,66 -19773,COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12,0,0.52135515,5647 -19775,COc1ccc(NC(=O)c2ccccc2NC(=O)NC2CCCCC2)cc1,0,0.1925892,19104 -19788,Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.8868779,166 -19796,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.40240073,8781 -19797,O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16998479,20788 -19798,C(#CCN1CCOCC1)COCCCOC(c1ccccc1)c1ccccc1,0,0.32945767,11494 -19799,C(#CCN1CCOCC1)COCCOC(c1ccccc1)c1ccccc1,0,0.31725475,12054 -19808,COc1cc(CN2C(=O)C(NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1,0,0.18967304,19327 -19812,O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NC1CCN(Cc2ccccc2)CC1,0,0.31424257,12192 -19815,CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12,1,0.93213487,25 -19843,CCn1c(/C=N/c2nc3ccccc3n2C)nc2ccccc21,0,0.787941,995 -19854,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,0,0.36548892,10103 -19859,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2,0,0.50647604,6033 -19862,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.3877163,9318 -19885,NC(=O)C1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.14409666,22832 -19901,O=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1,0,0.4843965,6525 -19922,CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1,0,0.29218516,13150 -19928,COc1cc(-c2noc(CCCC(=O)NCc3ccccc3)n2)cc(OC)c1OC,0,0.21220478,17743 -19929,CCC(=NCCc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.20547095,18232 -19938,CN(C)S(=O)(=O)c1ccc2c(c1)nc1n2CCC1,0,0.21686323,17438 -19941,Cc1cc(=O)[nH]c(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1,0,0.46539447,6975 -19946,COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2OC)cc1,0,0.74371517,1546 -19948,CCCn1c(N)[n+](CC(=O)c2ccco2)c2ccccc21,0,0.4139404,8409 -19965,Cc1c(O)c(CN2CCCCC2)cc2c1oc(=O)c1ccccc12,0,0.60256857,3942 -19970,CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccccc12,1,0.45791715,7177 -19971,CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12,0,0.2937946,13072 -19988,COCCn1c(C)cc2c(c1=O)C(c1ccco1)C(C#N)=C(N)O2,0,0.43512076,7771 -19992,Cc1cc2c(c(=O)n1CCc1ccccc1)C(c1ccco1)C(C#N)=C(N)O2,0,0.7164243,1968 -19993,Cc1cccc(NC(=O)Nc2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c1,0,0.8642822,281 -19994,Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1,0,0.8794285,198 -19995,C=CCN1CC(c2nc3ccccc3n2Cc2cccc3ccccc23)CC1=O,0,0.4930373,6346 -20001,COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC,0,0.22435561,16962 -20003,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccco1,0,0.2982894,12869 -20014,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCC2)cc1,0,0.07969772,27564 -20018,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1,0,0.25683102,14972 -20022,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2,0,0.3176383,12033 -20023,COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1,0,0.20697936,18116 -20036,CC(C)n1cnc2cc(NCc3ccco3)ccc21,0,0.35331535,10564 -20044,c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1,0,0.3155594,12136 -20045,Cc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1,0,0.58766073,4236 -20046,Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1,0,0.6043787,3891 -20048,Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccccc1)C3,0,0.76890236,1211 -20053,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccnc1,0,0.20062435,18558 -20066,O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCCCC1,0,0.3964442,8988 -20075,O=C(NCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1,0,0.21540827,17535 -20087,Cc1ccc(S(=O)(=O)NCCC2(C(C)C)CCOC(C)(C)C2)cc1,0,0.2636069,14602 -20090,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1,0,0.21524407,17545 -20091,O=C1CCC(=O)N1c1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.24768452,15518 -20100,CC(C)NC(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N,1,0.8914814,143 -20101,N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1,0,0.8455288,417 -20102,N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCCC2,1,0.8462508,413 -20103,Cc1cc2c(c(=O)o1)C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.38200662,9504 -20108,CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4,0,0.7940392,917 -20114,O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1CCO,0,0.36471376,10130 -20130,S=C(Nc1ccccc1)N1CCn2c1nc1ccccc12,0,0.36118168,10268 -20133,CC1(C)N(OCc2ccccc2)C(=O)C(=O)N(OCc2ccccc2)C1(C)C,0,0.42494696,8082 -20134,CCOC(=O)c1c(N2CCCCC2)c2ccccc2[nH]c1=O,0,0.23777762,16128 -20135,Cc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1,0,0.16219327,21420 -20144,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2ncccc2c1,0,0.48710644,6481 -20148,Cc1c(NC(=O)C(C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.19151615,19183 -20149,Cc1ccc(C(=O)Nc2nc3ccccc3n3nnnc23)cc1,0,0.5221548,5628 -20154,Cc1cc(NC(=O)C2CCCC2)n(-c2nc3ccccc3[nH]2)n1,0,0.18852857,19413 -20162,O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3,0,0.65792197,2901 -20169,CC(C)[C@H](N)c1nnc(SC/C=C/c2ccccc2)o1,0,0.30437484,12607 -20170,Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1,0,0.9170661,59 -20175,CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1,0,0.4440917,7544 -20176,C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cnccn1,0,0.110200584,25414 -20179,Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1,1,0.9336772,23 -20196,O=C(CSC(=S)N1CCCCC1)N1N=CCC1c1ccccc1,0,0.05878841,28570 -20197,O=C(CSC(=S)N1CCOCC1)N1N=CCC1c1ccccc1,0,0.037798554,29103 -20216,c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1,0,0.6032065,3925 -20238,CN1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.22002403,17224 -20240,C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1,0,0.27835444,13808 -20247,Cc1nnc(SCC(=O)N2CCCc3ccccc32)[nH]c1=O,0,0.09458879,26584 -20252,CC(C)Cn1c(N)c(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O,1,0.11183966,25289 -20261,O=C(OCCN1CCCC1=O)c1cncc(Br)c1,0,0.14732328,22566 -20267,CCCc1cc(=O)[nH]c(SCCOC(=O)c2ccccc2)n1,0,0.19285019,19084 -20272,Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)no1,0,0.17291395,20573 -20284,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccncc4)ccc1c23,0,0.41519418,8365 -20288,C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccccc3)c2c1=O,0,0.5730033,4538 -20301,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.25235644,15244 -20302,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.38806975,9301 -20316,COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1,0,0.20803453,18027 -20319,O=c1c2ccccc2nc2c3ccccc3c(NCc3ccco3)nn12,0,0.6573941,2912 -20326,O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2,0,0.28089768,13692 -20335,c1cncc(CNc2ccc3c(c2)OCO3)c1,0,0.19993807,18607 -20348,O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1,0,0.2267907,16828 -20359,O=C(Nc1ccccc1N1CCCCC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.69727975,2260 -20360,Cn1c(-c2sc3ccccc3c2Cl)n[nH]c1=S,0,0.57032025,4601 -20376,CC1CCCCC1NC(=O)COn1nnc2ccc(Cl)cc21,0,0.20065683,18556 -20380,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1cccc2ccccc12,0,0.08324528,27333 -20383,Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(C)n1Cc1cccs1,0,0.7323277,1717 -20396,Cc1nc2ccc(NC(=O)Cc3ccsc3)cc2s1,0,0.18987823,19310 -20415,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NC1CCCCCC1,0,0.24566975,15634 -20424,Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F,0,0.124047644,24363 -20432,CC12COC3(C(=O)Nc4nccs4)CC1CCC32C,0,0.16917297,20860 -20437,CC(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCc2ccccc21,0,0.2516695,15282 -20438,O=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.29262087,13126 -20441,O=C(Nc1ccc(SC(F)F)cc1)c1cccc2nc3ccccc3nc12,0,0.87323034,232 -20444,O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1ccc2c(c1)OCO2,0,0.07896016,27602 -20445,Cc1cc(C)n2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2n1,0,0.08958609,26926 -20460,Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccccc1,0,0.39897737,8901 -20462,O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.07724336,27702 -20465,Cc1cc(C)n2nc(C(=O)Nc3nnc(C4CC4)s3)nc2n1,0,0.12472906,24304 -20469,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC2CCCCC2)n1,0,0.12110936,24580 -20475,O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.4891254,6424 -20479,CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.11534075,25021 -20480,O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.22470717,16952 -20481,CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1,0,0.6837605,2485 -20484,CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1,0,0.5242571,5593 -20486,COc1ccccc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.32905304,11516 -20487,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1,0,0.684936,2459 -20492,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCc1ccco1,0,0.17208275,20635 -20493,O=C(Nc1ccc(N2CCOCC2)cc1)c1cn2ccccc2n1,0,0.36752722,10046 -20494,Cc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)o1,0,0.4131598,8438 -20497,Cc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12,0,0.36683685,10065 -20500,CC(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.05641931,28649 -20506,Cc1noc(C)c1C(=O)N1CCCc2ccccc21,0,0.2832739,13560 -20507,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCC1=CCCCC1,0,0.06142701,28465 -20512,c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1,0,0.22836323,16726 -20515,O=S(=O)(c1ccc(N2CCCC2)nc1)N1CCOCC1,0,0.19521864,18925 -20517,CC(NCC(O)COCc1cccs1)C1CC2CCC1C2,0,0.18661693,19548 -20526,c1ccc(-c2csc(Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.7161119,1975 -20527,O=C(NC1CCCc2ccccc21)c1ccc(=O)[nH]c1,0,0.19210906,19132 -20531,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.58607996,4276 -20537,O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1,0,0.74650353,1496 -20539,COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1,0,0.7787363,1120 -20541,O=C(CC1CC2CCC1C2)OCC(=O)c1c[nH]c2ccccc12,0,0.053831365,28742 -20542,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.6405028,3195 -20544,Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1,0,0.42196038,8161 -20546,O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1,0,0.12475396,24301 -20547,CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1,0,0.46642318,6949 -20548,Cc1cc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1,0,0.246643,15566 -20550,Cc1cc(C(=O)OCC(=O)N2CCCC2)c2ccccc2n1,0,0.083165705,27336 -20554,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccco1,0,0.14042942,23125 -20555,CC(C)CN1C(=O)C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.10898472,25534 -20577,O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18319839,19794 -20583,c1ccc2c(-c3nn4nnnc4c4ccccc34)cccc2c1,0,0.6695137,2709 -20595,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C3CC3)nc21,0,0.1468079,22605 -20596,Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1CC1CCCO1,0,0.32309532,11786 -20597,CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1,0,0.41573304,8354 -20600,O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCCC1,0,0.19612089,18854 -20607,Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.08039025,27522 -20614,N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2,0,0.48726517,6476 -20617,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.3710817,9922 -20620,CC1CC(C)CN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)C1,0,0.34598285,10843 -20623,CCCN(CC1CC1)C(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.21407938,17619 -20629,O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2o1,0,0.412636,8448 -20631,O=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1,0,0.14665863,22619 -20642,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1,0,0.12861519,24035 -20643,COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCc1c(C)noc1C,0,0.61006707,3779 -20644,CCN1CCN(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1,0,0.07716213,27708 -20645,C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2cccs2)CC1,0,0.15223786,22181 -20652,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.2901282,13234 -20653,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1,0,0.31161633,12306 -20654,O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.2114325,17786 -20658,Cc1ccc2nc(SCC(=O)c3cc4ccccc4o3)[nH]c2c1,0,0.8193353,648 -20665,O=C(CCCN1C(=O)c2ccccc2C1=O)NC1CCCCCC1,0,0.127209,24123 -20667,O=S(=O)(c1ccc(OCC(O)CN2CCCC2)cc1)N1CCOCC1,0,0.1440689,22833 -20675,Cc1sc2nc(CN3CCCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,0,0.57989895,4389 -20676,O=C(CCn1ccc2ccccc21)NC1CCCc2ccccc21,0,0.2850301,13482 -20677,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc[n+]([O-])c1,0,0.17867243,20126 -20684,O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,0,0.25183302,15268 -20688,O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl,0,0.070384674,28054 -20696,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2,0,0.3051179,12582 -20701,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1,0,0.090730436,26845 -20702,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08308503,27341 -20703,COc1cc(C(=O)N[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC,0,0.151189,22251 -20708,c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1,1,0.7691009,1209 -20713,O=S(=O)(c1ccc(OCC(O)CN2CCCCC2)cc1)N1CCOCC1,0,0.15073869,22279 -20714,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCOCC3)cc2)n(C)c1=O,0,0.08801694,27019 -20716,c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2,0,0.6503116,3012 -20718,CCOC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,0,0.21785301,17373 -20719,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCOCC2)n(C)c1=O,0,0.08546268,27191 -20723,O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.24634543,15589 -20730,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1,0,0.14914648,22409 -20734,O=C(Nc1nc(COc2ccccc2)cs1)C12CC3CC(CC(C3)C1)C2,1,0.36291182,10201 -20736,O=c1c2c3n(c(=S)nc2[nH]n1-c1ccccc1)CCCCC3,0,0.33104193,11429 -20738,CCN1CCc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2C1,0,0.47562924,6732 -20748,COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1,0,0.6612291,2850 -20755,Cc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)n1,0,0.31507263,12157 -20761,CCCCn1c(SCC2CCCO2)nc2cc(S(N)(=O)=O)ccc21,0,0.25771812,14924 -20765,Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)nn12,0,0.2257466,16889 -20771,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.2146021,17584 -20773,CC(=O)c1ccc(N=Cc2c(O)n(-c3cc(Cl)ccc3N3CCOCC3)c(=O)c3ccccc23)cc1,0,0.5738051,4517 -20782,Cc1csc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1,0,0.44216222,7592 -20786,Cc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1,1,0.8365634,481 -20787,Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)n1,0,0.3776825,9659 -20788,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccccc1,0,0.38512748,9405 -20789,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2C)no1,0,0.0628174,28401 -20791,c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1,0,0.35083282,10661 -20793,CC[n+]1c(P(=O)([O-])c2ccccc2)[nH]c2ccccc21,0,0.4935367,6333 -20796,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccco1,0,0.0960418,26484 -20809,Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1COc2ccccc2O1,1,0.52285385,5614 -20812,CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16002928,21574 -20814,Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.100412935,26169 -20815,Nc1nc(C2CCCCC2)cs1,0,0.2453639,15654 -20830,CCCN(CC1CC1)C(=O)CSc1ncnc2sc(C)c(C)c12,0,0.26055282,14769 -20836,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12,0,0.222727,17060 -20843,Brc1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1,1,0.89697796,119 -20847,Cc1c(NC(=O)c2ccc3ncccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.112443104,25240 -20848,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCc4ccccc43)C2)cc1,0,0.24887137,15435 -20856,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)Cc1ccccc1,0,0.42778558,8007 -20863,CCOP(=O)(C(NC(=O)c1ccccc1Cl)=C(Cl)Cl)c1ccccc1,0,0.42155436,8176 -20866,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)no1,0,0.09832497,26318 -20879,Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1,0,0.6033808,3921 -20881,CCC1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O,0,0.19341676,19046 -20882,O=C(NC1CCCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.13210665,23761 -20883,CC1CCN(C(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)CC1,0,0.091641806,26780 -20884,CCSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.21368101,17643 -20887,CN(C(=O)CSc1nc(-c2ccccc2)cn1N)C(c1ccccc1)c1ccccc1,0,0.38263884,9480 -20888,NC(=O)C1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.070247285,28061 -20890,CN1CCC(N(C)C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.105765566,25754 -20894,CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.16079094,21526 -20899,CC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C,0,0.2588983,14856 -20903,O=c1[nH]c2ccccc2nc1N1CCOCC1,0,0.21252379,17723 -20912,O=C(Nc1nnc(C2CC2)s1)c1ccccn1,0,0.30644393,12522 -20919,CC1CCCC2(C1)NC(=S)c1c(sc3c1CCCC3)N2,0,0.37967357,9583 -20920,CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2s1,0,0.34893,10733 -20924,O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2,0,0.5025921,6129 -20930,S=c1[nH]nc(CSc2nc3ccccc3s2)n1Cc1ccccc1,0,0.5421864,5190 -20931,CN(C)c1cccc(NC2=CC(=[N+]3CCOCC3)CC(C)(C)C2)c1,0,0.2822108,13620 -20933,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.05377869,28745 -20935,COc1ccccc1CNC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1,0,0.52954197,5464 -20939,O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1,0,0.5172684,5756 -20947,CC1CN(C(=O)CSc2nc(-c3ccc(F)cc3)cs2)CC(C)O1,0,0.100203104,26186 -20956,Clc1ccc2nc(CN3CCCCCC3)cn2c1,0,0.28064486,13701 -20958,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1C1CC1,0,0.20602703,18184 -20976,c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1,0,0.25886467,14857 -20986,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc2ccccc2o1,0,0.13471636,23576 -21003,Cc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)no1,0,0.058502637,28580 -21006,O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O,0,0.27648342,13917 -21018,COc1ccc(OCCSc2ncn[nH]2)cc1,0,0.26286557,14638 -21020,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C1CCCCC1,0,0.09349927,26664 -21032,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.113460466,25170 -21035,O=C(Nc1nnc(C2CC2)s1)c1ccncc1,0,0.1296197,23946 -21050,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccncc3)ccc12,0,0.17034076,20768 -21053,COc1ccc(OC)c(NC(=O)CSc2ccc3ccccc3c2)c1,0,0.5920537,4149 -21072,Cc1ccc(C(=O)Cn2ncsc2=N)cc1,0,0.31505853,12158 -21073,O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1,0,0.331422,11411 -21081,COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC,0,0.6901557,2364 -21082,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC34CC5CC(CC(Br)(C5)C3)C4)cc2)c1C,0,0.16236515,21404 -21083,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10911437,25517 -21084,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)cc2)cc1,0,0.37434798,9804 -21085,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC,0,0.17377372,20500 -21087,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2,0,0.21782552,17376 -21099,COc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1,1,0.5703962,4598 -21100,CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.5247971,5579 -21103,O=C(N/N=C/C1CCCCC1)c1ccccn1,0,0.19628005,18843 -21104,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(-c2ccccc2)cc1,0,0.61943585,3608 -21106,CC1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1,0,0.11159105,25312 -21118,CCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C,0,0.81427175,705 -21121,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.46534425,6979 -21124,COc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.29623914,12961 -21137,NC(=O)c1ccccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.14014478,23158 -21147,O=CNn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccco4)c32)c1=O,0,0.66802603,2733 -21152,Cn1ncc(N=Cc2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1,0,0.7820626,1069 -21170,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCc2ccccc2C1,0,0.0559659,28664 -21172,COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1,0,0.06247723,28418 -21179,CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2,0,0.39431927,9062 -21181,c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1,0,0.653512,2965 -21187,N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2,0,0.71577215,1981 -21188,c1ccc2[nH]c(-c3cc[nH+]c4ccccc34)nc2c1,0,0.71337855,2026 -21200,O=C(COC(=O)c1cc[n+]([O-])cc1)NCC12CC3CC(CC(C3)C1)C2,0,0.06902722,28121 -21203,Cn1c(-c2ccc(-c3ccccc3)cc2)c[nH]c1=S,0,0.605407,3874 -21204,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C)on2)cc1,0,0.16464944,21234 -21207,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1,0,0.30096847,12750 -21212,CC(OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)NCc1ccc2c(c1)OCO2,0,0.4503644,7359 -21214,CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.09989134,26207 -21219,COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1,0,0.1316415,23799 -21220,O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.19746608,18767 -21234,O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccnc1,0,0.16300327,21353 -21250,NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1,0,0.27417237,14025 -21253,O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.16838631,20913 -21254,O=P(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.38821027,9295 -21259,O=C1NC(c2ccncc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.09814774,26337 -21266,O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.2859343,13429 -21269,O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc2ccccc2c1,0,0.7477684,1484 -21271,c1ccc(C2=NNC(=NC3CC3)SC2)cc1,0,0.3485604,10751 -21272,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.20887065,17972 -21276,Cc1ccccc1Oc1cc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1,0,0.2268053,16826 -21280,O=C(NCCN1CCOCC1)c1ccc2ccccc2n1,0,0.23252085,16454 -21287,Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.59173113,4153 -21290,Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C,1,0.9418169,13 -21291,CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1OCC,0,0.20699096,18115 -21296,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc2c(c1)OCO2,0,0.10467663,25830 -21306,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O,0,0.18339877,19776 -21307,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC(C)C3CC4CCC3C4)nc2c1,0,0.40367305,8746 -21308,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12000204,24644 -21319,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.40536332,8705 -21332,CCc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)s1,0,0.27038497,14223 -21337,Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1,0,0.49955782,6205 -21352,Cn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21,0,0.7287351,1779 -21368,Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1,0,0.09682368,26428 -21370,Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1,0,0.20097902,18527 -21376,O=C(CSc1ncn[nH]1)NC12CC3CC(CC(C3)C1)C2,0,0.34398922,10912 -21390,Nc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21,0,0.39448395,9060 -21392,O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1,0,0.24021666,15972 -21406,Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1,1,0.35918906,10349 -21407,CCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.2886808,13309 -21418,N#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1,0,0.70620334,2119 -21421,O=C1Nc2ccccc2/C1=N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.76047474,1313 -21431,O=P(c1ccccc1)(c1nc2ccccc2s1)N1CCOCC1,0,0.4294498,7946 -21432,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1C,0,0.069602825,28098 -21440,CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1,0,0.62602615,3478 -21441,Cc1cc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)no1,0,0.16819325,20925 -21445,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1,0,0.1991052,18656 -21447,O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16443136,21257 -21450,c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21,0,0.39546266,9029 -21460,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C1CCCCC1,0,0.09543129,26529 -21473,Cn1ccnc1SCC(=O)NC1CC1,0,0.09733929,26393 -21474,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1,0,0.13618778,23461 -21481,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C3CC3)c2C)n1,0,0.23243889,16462 -21484,Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCCC2)c1C,1,0.65348476,2967 -21488,O=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1,0,0.35104477,10653 -21489,CCNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O,0,0.23759428,16141 -21490,O=C(COC(=O)c1ccncc1)NC(=O)C1CCCCC1,0,0.10663639,25694 -21493,Cc1cccn2c(=O)c(C=NCc3ccco3)c(Nc3ccc(SC(F)F)cc3)nc12,0,0.7863874,1019 -21494,Cc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1,0,0.28824505,13331 -21499,Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)no1,0,0.19467312,18958 -21500,CC(=O)Nc1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1,0,0.82296324,619 -21509,CC(OC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)Nc1ncc(Cl)cc1Cl,0,0.15086229,22273 -21516,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)s1,0,0.07708258,27711 -21526,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCc2ccccc21,0,0.23994152,15990 -21529,O=C(CSc1ncn[nH]1)NCCC(c1ccccc1)c1ccccc1,0,0.1535919,22055 -21530,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1,0,0.19598427,18866 -21538,O=C(CSc1nnc(-c2ccccc2)o1)NCC1CCCCC1,0,0.13406052,23622 -21542,COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1,1,0.723735,1849 -21546,COc1ccc(C)cc1-n1nnnc1SCC1CCCO1,0,0.15910715,21647 -21547,O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccccc1,0,0.2940413,13054 -21551,O=C(CN1CCN(c2ccccn2)CC1)NC1CCCCC1,0,0.19047275,19264 -21555,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10080075,26138 -21558,COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.17621471,20301 -21560,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2N)c1,0,0.07460792,27840 -21568,CC1CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC(C)O1,0,0.065580785,28290 -21570,CCc1n[nH]c(=S)n1/N=C/c1ccc2c(c1)OCO2,0,0.34157628,11008 -21571,CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.3010509,12747 -21585,O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,0,0.111234,25345 -21587,Cc1nc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2s1,0,0.669752,2702 -21590,Cc1ccc(C(=O)Nc2cccnc2)cc1NC(=O)c1ccco1,0,0.22263181,17064 -21598,NC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC1CCCO1,0,0.27323145,14079 -21603,C1CCC(NC2=NCCC2)CC1,0,0.29680118,12931 -21605,O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F,0,0.2836757,13545 -21608,C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)c2ccco2)CC1,0,0.081120454,27469 -21609,O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)NC1CCS(=O)(=O)C1,0,0.24713692,15538 -21613,N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CCCCC2)c1=O,0,0.42315808,8128 -21616,O=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1,0,0.48526916,6512 -21620,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1,0,0.21040772,17851 -21621,O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07567615,27789 -21624,CC(NC(=O)c1ccco1)C(=O)N1CCc2ccccc2C1,0,0.07574738,27782 -21639,Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC2CCCC(C)C2C)n1,1,0.2365768,16208 -21641,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.71813095,1944 -21649,CCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)o1)N(C)C,0,0.23966882,16012 -21654,Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12,1,0.8029356,812 -21660,O=C(CSc1ncn[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14429183,22809 -21664,O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(N2CCOCC2)cc1,0,0.14556578,22710 -21667,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCC1,0,0.11844568,24763 -21683,O=C(NC1CC1)c1cc(=O)c2ccccc2o1,0,0.15821028,21706 -21685,O=C(CSC1=NCCS1)NC1CCCC1,0,0.17135769,20687 -21693,Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12,0,0.5331237,5393 -21694,Cc1cc2ccccn2c1C(=O)c1nc(N2CCOCC2)ncc1Cl,0,0.5118854,5900 -21695,O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1,0,0.5564185,4893 -21701,O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)s1)c1cccnc1,0,0.1739536,20491 -21703,Cc1c(NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,0,0.41637942,8339 -21704,O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl,0,0.68439925,2471 -21705,N#C/C(C(=O)Oc1ccccc1)=C1\C=Cc2ccccc2N1,0,0.6036647,3913 -21711,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2ccccc2[nH]1,0,0.756708,1362 -21712,CCCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.47354814,6788 -21716,Cc1c(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.06867142,28138 -21728,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2N)c1C,0,0.14995563,22336 -21730,CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21,0,0.56840414,4629 -21738,O=C(Nc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.7504614,1444 -21739,CC1CCCC(NC(=O)COC(=O)CC2CCCC2)C1C,0,0.06537045,28303 -21741,N#C/C(C(=O)Oc1ccccc1)=C1/Nc2ccccc2-c2ccccc21,0,0.7216702,1879 -21744,Cc1cc2cc(NC(=O)c3ccco3)ccc2[nH]1,0,0.35878718,10365 -21752,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCN1CCOCC1,0,0.17974778,20051 -21755,O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccccc1,0,0.11515684,25033 -21760,Cc1c(NC(=O)CSc2cccc3cccnc23)c(=O)n(-c2ccccc2)n1C,0,0.18022037,20012 -21764,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1=COCCO1,0,0.24348535,15751 -21768,N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc2n1CCCCC2,0,0.3102708,12363 -21770,O=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2,0,0.36276498,10204 -21772,Cc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1,0,0.21327315,17672 -21776,CCC(C)n1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1142449,25102 -21778,Cc1nnc(SCC(=O)NCC2CCCCC2)n(N)c1=O,0,0.041946415,29036 -21782,Cc1ccc(N=Cc2cc(C)n(C3CCCC3)c2C)cc1,0,0.5633869,4729 -21783,Cc1c(N=Cc2c(O)n(C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.17131586,20691 -21784,CCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21,0,0.8956068,125 -21799,CC(Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.10106049,26114 -21801,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2,0,0.25510752,15061 -21805,CC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC3CCCc4ccccc43)cc2[N+](=O)[O-])C1,0,0.2966069,12945 -21810,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.23102464,16545 -21812,CCCn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)n[nH]c1=O,0,0.1823354,19855 -21813,COc1ccc2c(CC(=O)OCC(=O)NC(=O)c3cccn3C)coc2c1,0,0.12137037,24563 -21820,O=C(NCc1cn2ccccc2n1)c1ccc2c(c1)OCO2,0,0.109745316,25457 -21831,Cc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2,0,0.3515003,10639 -21833,O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.3145407,12178 -21840,Nc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1,0,0.14085242,23100 -21841,Cc1ccc(N2C(=O)N(CC(=O)NC(c3ccccc3)c3ccccc3)C(=O)C2C)cc1,0,0.27067545,14205 -21850,Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1,0,0.162477,21394 -21855,O=C(COc1cccc2ccccc12)Nc1nc2ccccc2[nH]1,0,0.62914425,3411 -21856,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.19850928,18692 -21870,Nc1nnc(SCC(=O)c2ccco2)s1,0,0.21297944,17689 -21874,Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)c1,0,0.48758015,6468 -21881,Cc1noc(C)c1CSc1nnc2ccccn12,0,0.18179233,19902 -21884,O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1,0,0.20580645,18198 -21886,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.33037814,11472 -21888,Cc1ccc(-c2[nH]c3ccccc3c2C(C[N+](=O)[O-])c2ccco2)cc1,1,0.92197025,42 -21891,Nc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1,0,0.27190784,14134 -21904,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.2550682,15063 -21906,Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12,0,0.38442898,9429 -21908,O=C(COC(=O)c1cccc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.45539623,7237 -21909,O=C(NNC(=O)c1ccncc1)c1ccncc1,0,0.08625372,27143 -21912,Cc1ccc2c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)coc2c1,0,0.7515406,1433 -21919,Cc1nc(NC2CCCC2)sc1C(=O)N(C)C,0,0.36888263,10001 -21920,CN(c1ccc(S(=O)(=O)N2CCOCC2)cn1)C1CCCCC1,0,0.19196595,19146 -21921,Cc1cc2nnc(SCC(=O)NCc3cccs3)n2c2ccccc12,0,0.10516581,25797 -21922,C[n+]1cc(-c2ccccc2)n2c1CCCCC2,0,0.22681442,16823 -21927,CC1(C2CC2)NC(=O)NC1=O,0,0.17736235,20214 -21934,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nccs1,0,0.12257819,24486 -21940,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1,0,0.28438824,13505 -21946,CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,0,0.32243827,11815 -21947,O=C(COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1,0,0.15475002,21985 -21953,O=C(CCC(=O)c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.18230177,19860 -21957,CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1,0,0.7953837,901 -21959,O=C(Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,0,0.15648603,21852 -21970,CC1Cc2ccccc2N1C(=O)Cn1c(=O)cc(O)c2ccccc21,0,0.40377134,8743 -21974,CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1,0,0.45278725,7299 -21975,O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCCC1,0,0.39513752,9036 -21988,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl,0,0.19294211,19072 -21989,O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1,0,0.37357822,9831 -21992,Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1,0,0.15805471,21720 -21995,COc1ccc(N2CC(O)=C(c3n(C)c4ccccc4[n+]3C)C2=N)cc1,0,0.7242119,1841 -21998,Cc1nn2c(=O)cc(COC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2s1,0,0.12917149,23987 -22001,CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.0995343,26230 -22003,CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.21670854,17448 -22005,Cc1cnc(C(=O)Nc2nnc(C3CC3)s2)cn1,0,0.2685033,14333 -22011,O=c1c2ccccc2c(C=NCCc2ccccc2)c(O)n1Cc1ccccc1,0,0.7377886,1624 -22013,O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13548146,23514 -22018,Cc1c(NC(=O)C(C)NCC2CCCO2)c(=O)n(-c2ccccc2)n1C,0,0.118614696,24750 -22023,CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OCC(=O)N1CCOCC1,0,0.09144836,26792 -22024,c1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1,0,0.59047437,4171 -22025,Cc1noc(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1,0,0.26573512,14493 -22028,O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1,0,0.25420168,15118 -22033,Cn1cnnc1SCC(=O)NCCC(c1ccccc1)c1ccccc1,0,0.1259316,24207 -22039,CCOC(=O)c1c(N)sc2c1CCSC2,0,0.4225555,8143 -22051,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1C,0,0.1541129,22018 -22054,CCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1,0,0.2578335,14917 -22069,CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C,0,0.39522278,9034 -22070,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2N)c1,0,0.07439014,27851 -22074,COc1ccc(-c2oc(NC(=O)CSc3ncn[nH]3)c(C#N)c2-c2ccc(OC)cc2)cc1,1,0.75480723,1395 -22085,Clc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cn1,0,0.48171854,6595 -22086,O=C(c1ccc(C(=O)N2CCCc3ccccc32)s1)N1CCCc2ccccc21,0,0.71074265,2060 -22090,CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1,0,0.07727273,27700 -22094,NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1,0,0.4718856,6823 -22101,CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1C(C)C1CC2CCC1C2,1,0.10149561,26081 -22107,N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2,0,0.7770214,1143 -22121,Clc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1,0,0.5486646,5047 -22123,Cc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)no1,0,0.16313216,21348 -22126,CC1=C(C(=O)c2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1,0,0.60218847,3949 -22128,Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.06805894,28171 -22129,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21,0,0.4103945,8523 -22146,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2c1,0,0.4485853,7414 -22147,C=CCn1c(Sc2ccc(S(=O)(=O)NCCCN(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1,0,0.18369417,19762 -22148,O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1,0,0.35161176,10635 -22150,O=C(OCc1ccc(COC(=O)c2ccccn2)cc1)c1ccccn1,0,0.18515076,19662 -22160,COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C,0,0.29919973,12835 -22175,CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C,1,0.4287125,7974 -22176,Cc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C,0,0.4200419,8220 -22180,O=C(NCCOC(=O)c1ccccc1C(=O)OCCNC(=O)c1cccnc1)c1cccnc1,0,0.10611446,25724 -22182,O=C(CN1C(=O)C2CC=CCC2C1=O)NCC1COc2ccccc2O1,0,0.07095019,28032 -22211,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)nnnc4c23)CS1,0,0.7337574,1698 -22213,COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2,1,0.8057906,781 -22215,C/C(=N/NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O,0,0.7153454,1990 -22218,NC12CCc3c(no[n+]3[O-])C1(O)CC(c1ccccc1)=[N+]2[O-],0,0.28492495,13485 -22227,CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12,0,0.7854293,1027 -22229,Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1,0,0.34228215,10976 -22230,O=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2,0,0.7185325,1936 -22231,O=c1cc(CSc2nnnn2-c2ccccc2)nc(Nc2ccc(F)cc2)[nH]1,0,0.43793562,7696 -22234,O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1,1,0.8300111,546 -22241,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.16400349,21290 -22243,O=C(CSCc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)n1)Nc1ccc2ccccc2c1,0,0.70668656,2109 -22244,CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1C1(N2)C(=O)Nc2ccccc21,1,0.38963044,9243 -22247,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.22679535,16827 -22272,CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21,1,0.84767175,402 -22276,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)Nc1ccccc1,0,0.26551366,14503 -22288,Cc1cccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1,1,0.52225524,5625 -22289,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.3841498,9435 -22292,O=c1[nH]c(=S)n(Cc2ccco2)c(O)c1C=NCc1cccs1,0,0.4190937,8260 -22300,NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2,0,0.24594922,15605 -22303,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.317772,12026 -22305,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccncc1,0,0.31443658,12183 -22307,Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1Cl,0,0.6139201,3722 -22318,Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O,0,0.3814992,9517 -22331,O=C(COc1ccc2ccccc2c1)NCCNC(=O)COc1ccc2ccccc2c1,0,0.43044752,7918 -22332,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.29154256,13169 -22348,CCOC(=O)c1cnc2nc(NCc3ccc(OCc4ccccc4)cc3)[nH]n2c1=O,0,0.48400733,6535 -22371,Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.41865405,8278 -22379,O=C(C[n+]1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1,0,0.540491,5232 -22380,CC(CCc1ccccc1)NC(=O)c1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.34039542,11063 -22381,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1,1,0.5266975,5534 -22384,COc1nccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.18441947,19720 -22385,Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12,0,0.73795974,1622 -22390,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)nc(OC)n1,0,0.22728392,16801 -22391,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nn2cnnc2)cc1,0,0.109033585,25527 -22400,Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1,0,0.4363753,7735 -22404,O=c1cc(CSc2nc3ccccc3[nH]2)c2ccccc2[nH]1,0,0.672221,2666 -22416,O=C(CCC1CCCCC1)NCc1cccs1,0,0.27272427,14099 -22426,Cc1coc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)n1,0,0.8996054,109 -22430,O=C(N/N=C/c1ccco1)c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.79810977,869 -22431,COc1cc2c(cc1NC(=S)Nc1ccccc1C)oc1ccccc12,0,0.6490441,3034 -22440,COc1ccc(CNC(=O)Nc2cccc3ccccc23)cc1,0,0.32178763,11840 -22454,O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.55461824,4928 -22455,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1,0,0.55181766,4978 -22461,O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O,1,0.700465,2211 -22463,CN1C(=O)CC(N2CCN(C(=O)c3ccccc3)CC2)C1=O,0,0.07057685,28049 -22464,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1,1,0.77040863,1194 -22485,O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Br)o1,0,0.6655893,2776 -22504,O=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12,0,0.7579244,1349 -22506,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.47053567,6852 -22520,O=C1c2ccccc2OC2(C=Cc3ccccc3O2)N1Cc1ccccc1,1,0.7126815,2037 -22523,O=C(CSC1=NCCS1)Nc1cccc2ccccc12,0,0.2392816,16039 -22527,CC(NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C12CC3CC(CC(C3)C1)C2,0,0.08387559,27292 -22530,S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1,0,0.46609944,6955 -22531,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1,0,0.10361637,25913 -22550,O=C(O)CC1(CC(=O)Nc2ccc3ccccc3c2)CCCCC1,0,0.2279126,16761 -22561,Cc1cc[n+]2c3c(cccc13)CCC2,0,0.30810896,12443 -22570,Cn1nc(C(=O)NC2=NCCS2)ccc1=O,0,0.11267676,25224 -22572,O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1,0,0.58300924,4335 -22573,O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1,0,0.57961774,4395 -22577,CCN(C(=O)Cn1c(=O)oc2ccccc21)C1CCS(=O)(=O)C1,0,0.05226838,28795 -22578,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCCc1ccccc1,0,0.05727695,28617 -22596,Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F,0,0.16255543,21388 -22603,N#Cc1c(NC(=O)CSc2ccccn2)oc(-c2ccccc2)c1-c1ccccc1,1,0.7019784,2191 -22609,NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.23266183,16446 -22614,COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1,0,0.24924727,15417 -22622,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccccc2)CC1,0,0.22986536,16624 -22623,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)OCCO4)nc2c1,0,0.4002417,8865 -22625,O=C(CSc1ccc2ccccc2c1)Nn1cnnc1,0,0.21892038,17302 -22626,Cc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1,0,0.6409006,3186 -22631,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1,0,0.14774717,22524 -22633,N=c1sccn1CC(=O)Nc1ccccc1Oc1ccccc1,0,0.34423012,10909 -22651,O=C(CSCc1ccccc1)Nc1ccc(Cl)cn1,0,0.34439167,10899 -22652,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1,0,0.28591764,13431 -22656,O=C(NN=C1CCCCCCC1)c1ccccn1,0,0.2630281,14633 -22658,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1,0,0.0820284,27407 -22660,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccn2)cs1,0,0.13243087,23741 -22664,c1ccc(CNc2ncnc3sc4c(c23)CCC4)nc1,0,0.5549051,4923 -22665,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.40420592,8732 -22668,O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1)Nc1ccc2c(c1)OCCO2,1,0.2737293,14046 -22671,S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2cc2ccccc12,0,0.62337947,3536 -22676,CC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C,0,0.06625309,28255 -22684,C=CCn1c(Cc2cccs2)nnc1SCC(=O)NCc1ccco1,0,0.17260185,20603 -22694,O=C(NC1CCCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15258154,22147 -22709,Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1,0,0.14879861,22445 -22717,N#Cc1c(NC(=O)CSc2n[nH]c(N)n2)oc(-c2ccccc2)c1-c1ccccc1,0,0.8211947,635 -22732,CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1,0,0.3189843,11974 -22736,Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1,0,0.22914004,16671 -22740,O=C(CSc1ncn[nH]1)Nc1ccccc1-c1ccccc1,0,0.3745061,9798 -22744,COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2,1,0.35811204,10397 -22748,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.061507896,28459 -22753,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.17666465,20264 -22755,Cn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O,0,0.39230025,9132 -22762,O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16085275,21522 -22766,CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccnc4)ccc1c23,0,0.48905364,6426 -22768,O=C(CNC1CCCCC1)N1CCc2ccccc2C1,0,0.08995789,26894 -22769,O=C(NC1CCCC1)C1=COCCO1,0,0.1993352,18637 -22777,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1CCCO1,0,0.6640822,2804 -22783,Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CC1,0,0.05103842,28833 -22786,CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1,0,0.27223724,14122 -22790,O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1,0,0.36963555,9972 -22792,Cc1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1,0,0.81542426,688 -22801,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(=O)[nH]c2ccccc12,0,0.071455196,28006 -22802,c1ccc(-n2nnnc2NCCCN2CCOCC2)cc1,0,0.14513077,22748 -22803,O=C(NCc1ccccc1)C1CC2CCC1C2,0,0.24225754,15846 -22804,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCCCCC1,0,0.100842744,26133 -22809,O=C(NCC1CCCO1)c1ccc2ccccc2n1,0,0.25114343,15320 -22815,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1,0,0.6678958,2736 -22818,Cc1noc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.3491659,10723 -22819,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)CC1,0,0.1833563,19778 -22822,CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1,0,0.19033676,19279 -22824,COc1ccc(C(=O)NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.14329459,22912 -22826,c1ccc(CCNc2nnnn2-c2ccccc2)cc1,0,0.24944477,15406 -22829,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21,0,0.5003974,6185 -22830,O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCc2ccccc21,0,0.53229797,5412 -22835,CCCCCn1c(CCC(=O)Oc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC,0,0.15439293,22003 -22853,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1,0,0.40145212,8817 -22854,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.054457255,28710 -22859,CC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1,0,0.19983761,18613 -22864,COc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1,0,0.5445002,5142 -22868,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(=O)c1ccco1,0,0.61723197,3658 -22871,O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NCc1ccco1,0,0.06685243,28232 -22879,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.64985645,3022 -22884,O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1O,0,0.5343117,5370 -22894,CC(=O)Nc1sc2c(c1C(c1ccccc1)N1CCOCC1)CCCC2,0,0.5214696,5643 -22895,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.10577399,25751 -22904,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc2ccccc2c1,0,0.09117062,26808 -22906,CC(=O)C(CC(=O)N1CCCc2ccccc21)C(=O)Nc1ccc(F)cc1,0,0.1614195,21479 -22909,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.20179033,18466 -22915,CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2,0,0.5201971,5675 -22916,Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1,0,0.4043346,8726 -22918,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1,0,0.17192574,20644 -22926,Cc1sc2nc(CN3CCOCC3)nc(NCCc3ccccc3)c2c1C,0,0.72614074,1812 -22944,COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1,1,0.32611704,11639 -22945,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1,0,0.24095303,15917 -22946,CC1CCc2nc(NC(=O)C3CC3)sc2C1,0,0.23897588,16057 -22949,Cn1c(N)c(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O,0,0.10077478,26142 -22960,N#C/C(=C\C1CC2C=CC1C2)c1nc2ccccc2[nH]1,0,0.5785829,4413 -22961,CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(O)c(OC)c1,0,0.39592344,9018 -22964,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCC1,0,0.1666828,21067 -22976,CC1(C)Cc2cccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2O1,0,0.2351967,16298 -22979,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12,0,0.61064,3772 -22983,CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,0,0.10618248,25719 -22988,NC(=O)c1ccsc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.119693406,24666 -22995,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.14636423,22646 -23009,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.14352706,22888 -23017,Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.18664423,19544 -23018,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCc1ccco1,0,0.13264182,23722 -23025,COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)o2)cc1,0,0.1687746,20885 -23028,Nn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O,0,0.3359396,11246 -23029,O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16509245,21198 -23035,COc1ccc2oc(=N)c(-c3nnc4n3CCCCC4)cc2c1,0,0.50402814,6087 -23046,Oc1ccc(Br)cc1-c1cc(-c2ccco2)[nH]n1,0,0.7020288,2190 -23050,O=C(COC(=O)c1ccc2ccccc2c1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.5097196,5953 -23051,O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc[nH]c2c1,0,0.24368821,15743 -23055,N=c1sccn1CC(=O)Nc1cccc2ccccc12,0,0.26359847,14603 -23060,O=C(NC1CC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.38712668,9336 -23079,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.15759158,21762 -23093,CCCn1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n[nH]c1=O,0,0.158224,21704 -23097,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.24231881,15840 -23113,Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1C,0,0.30241948,12693 -23117,CCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]c1=O,0,0.16455318,21246 -23124,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1,0,0.656468,2929 -23125,CCN1CCN(C(c2ccc(OC)cc2)C(O)C(=O)c2c[nH]c3ccccc23)CC1,0,0.33668724,11216 -23127,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.1736178,20513 -23137,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC,1,0.41221556,8470 -23143,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.17642061,20281 -23145,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C1CCCCC1,0,0.07659966,27731 -23149,O=C(COC(=O)c1ccccn1)NC12CC3CC(CC(C3)C1)C2,0,0.11965426,24670 -23152,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.29650354,12952 -23155,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc2ccccc2[nH]1,0,0.107272565,25646 -23162,O=C(NCCCCCCNC(=O)OC1CCS(=O)(=O)C1)OC1CCS(=O)(=O)C1,0,0.15236287,22168 -23167,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2,0,0.07421399,27862 -23169,COc1ccc(N2C(=O)c3ccccc3NC23C(=O)N(C)c2ccccc23)cc1,0,0.4754596,6738 -23170,CCOC(=O)c1cc(-c2ccccc2)nn1-c1ccccn1,0,0.30904096,12406 -23176,CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1CN1CCOCC1,0,0.23739065,16157 -23177,Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.13662124,23426 -23180,CC(C)(C)NC(=O)NC(=O)COC(=O)C1=COCCO1,0,0.11720493,24878 -23185,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1,0,0.53360164,5385 -23186,CC(NC(=O)c1cccnc1)C(c1ccccc1)N1CCN(C)CC1,0,0.10444045,25851 -23187,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1,0,0.35445917,10531 -23206,O=C(CSc1ncn[nH]1)Nc1ccccc1Sc1ccccc1,0,0.254154,15122 -23207,NC(=O)C1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.08791363,27028 -23209,Cc1cnc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1,0,0.10862168,25555 -23216,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NC1CC1,0,0.13222665,23751 -23226,Cc1sc2c(c1C)CN(Cc1ccncc1)CN2C(=O)c1ccco1,0,0.46688622,6938 -23229,COCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.43637756,7734 -23239,CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1,1,0.6190424,3616 -23246,CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CC2)n1N,0,0.11348576,25165 -23248,CCN(C(=O)Nc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14805235,22495 -23251,Cc1noc(C)c1COC(=O)c1cc2ccccc2cc1O,0,0.45113325,7341 -23253,S=c1[nH]nc(C2CC2)n1Cc1ccco1,0,0.21837518,17334 -23259,Cc1[nH]c2ccccc2c1C(=O)Cn1c(=O)oc2ccccc21,0,0.46334288,7027 -23262,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)c1C,0,0.38793442,9310 -23266,Oc1cc2ccccc2cc1-c1nnc2n1-c1ccccc1SC2,0,0.51594627,5789 -23269,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1Cc1ccccc1)n2CC,0,0.48898295,6430 -23280,Cn1ccnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.11416713,25107 -23290,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.19765411,18756 -23296,CC1CC(C)CN(C(=O)c2cc3c(s2)CCC3)C1,0,0.22523756,16915 -23298,Cc1noc(C)c1C(=O)OCC(=O)NC1CC1,0,0.09558409,26521 -23301,CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1,1,0.6637556,2812 -23311,O=C(NCCCn1ccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.15887915,21662 -23312,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccn2)CC1,0,0.17364158,20509 -23323,O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1,0,0.20643198,18156 -23328,O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.23989555,15996 -23332,Cc1nc2ccccn2c1P(=S)(N1CCCCC1)N1CCCCC1,0,0.30250293,12684 -23336,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1nnc(-c2ccccc2)o1,0,0.27924433,13767 -23341,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(c1ccccc1)c1ccccc1,0,0.18661985,19547 -23357,Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C,0,0.86842203,258 -23375,COc1ccccc1NC(=O)Cc1noc(CSc2cccc[n+]2[O-])n1,0,0.22735563,16796 -23378,COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C,0,0.3508924,10657 -23393,N=c1sccn1CC(=O)N(CCc1ccccc1)CCc1ccccc1,0,0.55143094,4982 -23400,CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.25374797,15145 -23407,Clc1cccc(Cl)c1Cn1cnc2c(NCc3ccco3)ncnc21,1,0.72376037,1848 -23413,O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OC1CCCCC1=O,0,0.12951612,23961 -23421,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CC1,0,0.10599145,25730 -23425,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,1,0.62921506,3409 -23430,O=C(Nn1cnnc1)C12CC3CC(CC(C3)C1)C2,0,0.25690895,14968 -23433,COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1,0,0.7581097,1347 -23442,CCCCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccco1,0,0.16038966,21548 -23445,O=C1CN(C(=O)COC(=O)c2ccccc2NCc2ccco2)c2ccccc2N1,0,0.27894837,13784 -23455,COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.6060894,3858 -23458,Cc1c(NC(=O)/C(C#N)=C/C2CC=CCC2)c(=O)n(-c2ccccc2)n1C,0,0.38104722,9535 -23462,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1,1,0.687542,2413 -23466,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)COC(=O)CNC(=O)c2ccccc2)C3c2ccc(OC)cc2)cc1,0,0.34697452,10808 -23467,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1,0,0.102409154,26007 -23475,COc1ccc(/C=N/N=C2\CC3CCC2(C)C3(C)C)cc1O,0,0.52702487,5528 -23481,COC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1,0,0.24936901,15409 -23498,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccc(OC)c2)CC2CCCO2)cc1,0,0.6290166,3414 -23508,CCCn1c(=O)c2c(C(=O)OCC)cc(-c3ccco3)nc2n(CCC)c1=O,1,0.26392058,14579 -23510,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.35516974,10503 -23513,N#C/C(=C1/CCCN1)c1ccccn1,0,0.15674117,21831 -23535,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1cccc2ccccc12,0,0.16071807,21532 -23540,CCC1(C)N=c2c(c(=O)n(C)c(=O)n2C)=NO1,0,0.12011975,24634 -23547,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.12065282,24606 -23548,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.16619134,21111 -23549,CC1Cc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.2111019,17801 -23562,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccn2)CC1,0,0.17914926,20086 -23567,O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12,0,0.66976315,2701 -23583,Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C,0,0.86958134,252 -23586,COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.35784924,10409 -23590,O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22020788,17212 -23593,CCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1,1,0.8098663,740 -23599,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.5329704,5398 -23605,COc1cccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nnc2-c2ccco2)c1,0,0.124676235,24310 -23608,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCCC1,0,0.09638195,26456 -23620,Nc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O,0,0.27958894,13749 -23624,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCc1ccccc1,0,0.13612974,23465 -23646,Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1,1,0.3419272,10995 -23647,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC2CCCC2)c1C,0,0.14039655,23129 -23651,CC1(C)NC(=O)N(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1=O,0,0.21039629,17852 -23664,CC(C)(C)c1cc[n+](/C(C(=S)NC2CC2)=C(/[O-])c2ccc(Cl)s2)cc1,0,0.5503161,5008 -23675,O=C(NCCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.10926521,25501 -23676,N#C/C(=C(/O)C(Cl)c1ccccc1)c1nc2ccccc2s1,0,0.68815106,2400 -23684,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C,1,0.49115184,6380 -23685,Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1,0,0.4668726,6939 -23688,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.34729812,10788 -23699,O=C(Cc1cccc2ccccc12)Nc1nc2ccccc2[nH]1,0,0.42715186,8023 -23703,CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O,0,0.44081217,7623 -23707,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccc4c(c3)OCCO4)ccc1=O)OCCO2,0,0.42456114,8091 -23712,O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1)OCC(=O)N1CCCCC1,0,0.04603435,28942 -23718,CCC1CCC2(CC1)NNC(=S)NN2,0,0.22728358,16802 -23723,O=C(Nc1nnc(CCOCCOCCc2nnc(NC(=O)c3ccco3)s2)s1)c1ccco1,0,0.42477122,8088 -23729,O=C(CN1CCOCCOCCOCC1)Nc1ccccc1,0,0.18448964,19716 -23738,CCCCNC(=O)C1=C(N)C(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)SC1=Nc1ccc(C)cc1C,0,0.6835628,2488 -23739,N#C/C(=C(/O)CSc1ccccc1C(=O)O)c1nc2ccccc2s1,0,0.44833568,7421 -23745,COc1cc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC,0,0.17914099,20087 -23754,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.046024375,28944 -23759,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccc(Cl)cc1,0,0.08144575,27444 -23766,S=c1[nH]ncn1/N=C/c1ccc(N2CCOCC2)cc1,0,0.23899658,16053 -23774,C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3cccs3)c2c1=O,0,0.55033326,5007 -23775,COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1,1,0.46974945,6873 -23780,Cc1cc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc(C(C)C)n1,0,0.6249464,3510 -23792,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1,1,0.62654763,3470 -23796,O=C1CCC2(C(=O)O)Sc3ccccc3N12,0,0.1530784,22098 -23815,O=C(NCCCN1CCCC1=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.3406174,11050 -23824,CCc1ccc2nc(NC(=O)CCCc3cccs3)sc2c1,0,0.5785959,4412 -23837,CCCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1,0,0.20447195,18301 -23845,COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCCCCC2)cc1,0,0.18522267,19651 -23846,O=C(COC(=O)C1=COCCO1)Nc1cccc(Oc2ccccc2)c1,0,0.1670181,21043 -23847,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.41140407,8495 -23849,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3C(=O)c4cccc(N)c4C3=O)c2)C1,0,0.34253302,10969 -23856,COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1,0,0.6412351,3183 -23860,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.15626417,21872 -23876,CC(=NC1CC1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.5832349,4332 -23883,O=c1[nH]c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12,0,0.80054027,843 -23888,COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=O)NC2CCCCC2)cc1,0,0.43864554,7681 -23894,O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.12401273,24366 -23896,CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.07086411,28038 -23900,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccco1)OCCO3,0,0.33866072,11135 -23907,O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1,0,0.7517352,1431 -23919,Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CN3CCCCC3)c2)cc1,0,0.26530302,14514 -23921,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22100917,17162 -23925,O=C(O)c1cc(N2C(=O)C3CC=CCC3C2=O)ccc1NCc1cccnc1,0,0.0893831,26942 -23939,O=c1[nH]c2ccccc2n1C1CCCCC1,0,0.15776001,21746 -23942,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2ccccc2c1,0,0.22181252,17118 -23949,O=C(NC1CC1)C1=COCCO1,0,0.19069292,19240 -23966,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCCCC1,0,0.11542384,25014 -23969,N#Cc1ccsc1NC(=O)CN1CCCCCC1,0,0.27806672,13823 -23979,CC(NC(=O)COC(=O)Cc1ccsc1)C1CC2CCC1C2,0,0.033787552,29156 -23991,O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)NC1CCCCC1,0,0.07952836,27572 -23993,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.15209654,22191 -23994,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(C)c2ccccc2)cc1OC,0,0.34703994,10803 -24000,O=C(NCCCN1CCOCC1)c1cc2c(s1)CCC2,0,0.36509162,10118 -24001,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCCC1,0,0.2263559,16860 -24006,O=C(C1CCCO1)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.14752968,22547 -24024,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCC1CCCCC1,0,0.09538814,26532 -24027,CCC(=O)NC1=C(NC(C)c2ccccc2)C(=O)c2ccccc2C1=O,0,0.3058313,12549 -24034,O=C(NC1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.31989428,11939 -24048,CC1(NC(=O)COc2ccccc2-c2ccccc2)CCS(=O)(=O)C1,0,0.20452724,18299 -24050,O=C(COC(=O)c1ccccc1SCC(=O)NC1CCCCC1)NC1CCCCC1,0,0.116141774,24958 -24055,CCCN(CC1CC1)C(=O)COc1ccccc1C(=O)NCc1ccccc1,0,0.1861515,19581 -24056,O=C1CCCN1CCCNCC(=O)N1c2ccccc2Sc2ccccc21,0,0.15758012,21764 -24057,O=S(=O)(NCCOc1ccccc1)c1ccc2ccccc2c1,0,0.4631327,7036 -24060,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCC1CCCCC1,0,0.124249436,24341 -24061,Cc1ccc(-c2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)o1,0,0.29883307,12848 -24065,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc2C1,0,0.05594792,28667 -24069,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)NC1CCCCC1,0,0.09883719,26280 -24071,O=C(NC1=NCCS1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.18084186,19970 -24072,NS(=O)(=O)c1ccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.13129883,23823 -24076,O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1,0,0.17493129,20398 -24083,CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1386528,23271 -24093,O=C(CN1CCOCC1)NCCC12CC3CC(CC(C3)C1)C2,0,0.12008448,24636 -24099,O=C(COC(=O)C1CCC1)Nc1ccc(Oc2ccccc2)cc1,0,0.06657325,28245 -24102,O=C(NC1CCCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.13999727,23166 -24104,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.109935336,25441 -24106,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.530887,5445 -24111,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.1795568,20062 -24113,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOCC2)c1,0,0.040585935,29063 -24131,CC1(C)Cc2cccc(OCC(=O)NC3CC3)c2O1,0,0.1366479,23424 -24156,CC1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1,0,0.608758,3803 -24161,CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1,0,0.13641295,23450 -24168,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccc2c(c1)OCO2,0,0.10291738,25955 -24189,COc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.27701178,13889 -24203,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCCC1,0,0.26688066,14436 -24208,COc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.21288568,17695 -24215,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(Br)s1,0,0.2825417,13600 -24222,O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCC1CCCCC1,0,0.15374659,22046 -24224,O=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCc2ccccc21,0,0.09589702,26491 -24225,Cc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccccc12,0,0.3408882,11034 -24229,CC1CCCCC1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O,0,0.12271874,24474 -24234,CCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCOCC1)c(O)c1ccccc12,1,0.755902,1378 -24248,Cn1c(N)c(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,0,0.07154084,27999 -24250,Cc1nn(-c2ccccn2)c2c1C(c1ccncc1)C1=C(CC(C)(C)CC1=O)N2,0,0.3769738,9691 -24264,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)C(C)C)c1,0,0.09902369,26264 -24265,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.26435375,14554 -24279,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1,0,0.074887514,27828 -24280,CCn1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c2ccc(C)nc21,0,0.08223943,27389 -24288,Cc1ccnc(SCc2nc3ccccc3s2)n1,0,0.46674198,6941 -24299,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.5384018,5280 -24302,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.14004602,23164 -24304,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.10236987,26012 -24312,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc2ccccc2c1,0,0.17147796,20680 -24315,CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C,0,0.09728461,26395 -24317,O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccco1,0,0.1159891,24976 -24325,CC(C)C1(C)N=C(c2ncccc2C(=O)[O-])NC1=O,0,0.23798677,16112 -24328,O=C(NCc1ccco1)c1ccc(C(=O)NCc2ccco2)s1,0,0.2702502,14232 -24330,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.056106545,28658 -24340,O=C(CN1C(=O)CCC1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.13896607,23243 -24355,COc1ccc(C(CNC(=O)c2cc3ccccc3cc2OC)N2CCCC2)cc1,0,0.63973,3205 -24361,O=S(=O)(c1cccs1)N1CCN(CC(O)COc2cccc(Br)c2)CC1,0,0.17098704,20721 -24364,CN(c1ccc(OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1cccs1,0,0.14583874,22691 -24368,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCCC1,0,0.09782886,26362 -24370,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCCC4=CCCCC4)C3=O)ccc2c1,0,0.09292868,26706 -24376,O=C(CSc1cnc2ccccc2n1)NC1CCCC1,0,0.14779836,22518 -24382,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C,0,0.0990025,26268 -24387,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CC1CCCC1,0,0.10350911,25919 -24398,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1,0,0.03630775,29122 -24400,O=C(NCc1cccs1)c1ccc(N2CCCC2=O)cc1,0,0.1619793,21436 -24418,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12,0,0.66641104,2766 -24424,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.33356273,11333 -24429,Cc1ccc(S(=O)(=O)NC(=O)NCCCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23773988,16131 -24432,Cc1cc(O)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)o1,0,0.6980295,2246 -24433,CC1CCCC(NC(=O)COC(=O)Cc2ccsc2)C1C,0,0.041387726,29047 -24443,O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1,0,0.07046671,28051 -24448,O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1,0,0.6858303,2446 -24457,O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1)c1ccccc1,0,0.17757379,20198 -24467,CCc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1,0,0.77013105,1201 -24470,O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1,0,0.5374057,5302 -24475,O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1,0,0.14378592,22863 -24477,O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1,0,0.07608341,27768 -24479,O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1,0,0.35389522,10546 -24501,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16340478,21333 -24504,CC1CCCCC12NC(=O)N(CC(=O)NC(=O)NCc1ccco1)C2=O,0,0.05853578,28578 -24505,O=C(C1CC1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.27906024,13777 -24513,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCCO2,1,0.39979425,8873 -24514,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.15348776,22063 -24521,COc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O,0,0.57582694,4483 -24523,O=C(CSc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1)NCc1ccc2c(c1)OCO2,0,0.41301984,8443 -24527,Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1C,0,0.40744817,8639 -24528,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccncc1,0,0.10455259,25838 -24532,O=C(CC(c1ccccc1)c1ccccc1)OCn1nnc2ccccc2c1=O,0,0.22536539,16911 -24537,CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1,0,0.5525125,4958 -24539,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.32240385,11818 -24559,COc1cc2c(cc1NC(=S)Nc1cccc3ccccc13)oc1ccccc12,0,0.73624384,1657 -24562,O=C(COc1ccc2ccccc2c1)NC1=NCCS1,0,0.19611202,18857 -24579,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.1151496,25034 -24593,COc1cc2oc3ccccc3c2cc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.3567995,10447 -24601,COc1ccc2cc(-c3cc(C(=O)O)c4ccccc4n3)ccc2c1,0,0.74548376,1517 -24603,Cc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1NC(=O)c1ccco1,0,0.22830577,16728 -24604,O=C(COc1ccccc1)NCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.12979785,23934 -24611,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cn3cnnn3)C2=O)cc1,0,0.24580829,15621 -24615,COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1,0,0.40860653,8592 -24628,Oc1c(Cl)cccc1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.7918338,946 -24640,O=C1CCCCCCC1Sc1ccccc1[N+](=O)[O-],0,0.29028663,13228 -24645,O=c1cc2[nH]c3ccccc3c(=O)n2nc1-c1ccccc1,0,0.59791684,4038 -24667,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.3711588,9918 -24673,COc1cc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)ccc1OCc1ccccc1,0,0.4726405,6803 -24679,Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.5059279,6048 -24680,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1,0,0.4786438,6663 -24682,O=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.10828924,25577 -24696,CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1,0,0.13966979,23192 -24702,CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCCOc1ccccc1Cl,0,0.7670021,1242 -24705,O=C(Nc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16540045,21167 -24708,Cc1c(/C=N/NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c2ccccn2c1C(=O)c1ccccc1,0,0.50676745,6020 -24715,O=C(CN1CCOCC1)c1cccc2ccccc12,0,0.25168827,15279 -24724,Nc1nc(-c2ccc3ccccc3c2)c(C2(O)C(=O)Nc3c(Br)cc(F)cc32)s1,0,0.8010157,841 -24727,Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.21483593,17572 -24729,Cn1ncc2c(=O)n(CC(=O)NC34CC5CC(CC(C5)C3)C4)cnc21,0,0.20573834,18203 -24734,O=c1c2ccccc2c2c(O)nc(-c3ccccc3)n2n1Cc1ccccc1,0,0.7508841,1442 -24741,O=C(NCn1cnccc1=O)c1ccccc1,0,0.111595705,25311 -24749,O=C(CNCC1CCCO1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.10217249,26032 -24782,C/C(=N/NC(=O)c1cc(Cl)ccc1O)C12CC3CC(CC(C3)C1)C2,0,0.60308427,3930 -24789,Cc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1,0,0.3144919,12182 -24798,O=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.088801384,26977 -24813,O=C(CCC(=O)NNC(=S)Nc1ccccc1)NCc1ccccc1,0,0.29615134,12969 -24817,COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1,0,0.4136649,8418 -24827,CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC1CCCCC1,0,0.19319098,19057 -24833,Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)c1C#N,0,0.47778282,6684 -24843,COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.4869204,6487 -24858,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1cccc2ccccc12,0,0.6236247,3532 -24860,COc1ccc(CCc2[nH+]c(C)ccc2O)cc1,0,0.43539694,7764 -24866,CCOC(=O)c1c(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)sc2c1CCCC2,0,0.55560774,4908 -24867,Cn1ncc(Br)c1C(=O)NCc1cccs1,0,0.18043897,20001 -24873,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cnc2ccccc2c1,0,0.6076003,3827 -24875,Cc1cccc(OCC(=O)NC(C)C(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)c1,0,0.61235845,3746 -24890,CN(C)Cc1ccccc1C1(O)c2ccccc2CSc2ccccc21,0,0.7577359,1353 -24896,Cc1ccnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)c1,0,0.359733,10324 -24910,Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C,0,0.3776657,9661 -24919,CC(=O)c1sc(NC(=O)c2cccc3ccccc23)nc1C,0,0.60865664,3804 -24923,O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1,0,0.20667933,18142 -24931,O=C(Nc1cccc2ccccc12)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.1748755,20405 -24943,O=C(COc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.838375,474 -24962,CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1OC,0,0.8056259,782 -24963,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1,0,0.6626648,2832 -24971,O=c1c2c3c(sc2nc2n1N=C(c1cccs1)CS2)CCCC3,0,0.6641643,2802 -24974,Cn1ncc(Cl)c1C(=O)N1CCCc2ccccc21,0,0.28954715,13266 -24982,Cc1cccc(C)c1N(CC(=O)NN=C1CCCCCC1)S(C)(=O)=O,0,0.16640918,21094 -24988,CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C,0,0.18266822,19826 -24990,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1,0,0.32173824,11847 -24994,CC1(C)CC(=O)C2=C(C1)N=c1s/c(=C/c3ccc(F)c(F)c3)c(=O)n1C2c1ccc(F)cc1,0,0.31952932,11949 -25001,COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,0,0.5172617,5757 -25002,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.061543155,28456 -25004,O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccc([N+](=O)[O-])cc1,0,0.41234735,8463 -25012,CC1/C(=C\c2ccc(Cl)cc2)C(=O)C2CC1C2(C)C,0,0.64267766,3162 -25014,CC(/C=C(\NC(=O)c1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1,0,0.69798934,2247 -25017,Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1,1,0.8976237,114 -25020,Cc1noc(C)c1C(c1ccccc1)c1ccccc1,0,0.5631702,4735 -25036,O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1,0,0.6037225,3909 -25040,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1,0,0.6309061,3372 -25044,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,0,0.68203783,2505 -25059,CCCCCCCN1N=C(C)C(C(=O)c2ccccc2)C1=O,0,0.55240196,4960 -25093,CC1=NN(C(=O)c2cccc(Cn3nc(C)c([N+](=O)[O-])c3C)c2)C(O)(C(F)(F)F)C1,1,0.47380447,6780 -25132,CCOc1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C(F)F,0,0.6199476,3597 -25133,Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2C(C)C)c1C,0,0.38122758,9527 -25139,CCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N,0,0.7331872,1705 -25147,Cc1occc1C(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.099498235,26233 -25154,Cn1cccc1CNC1CCCCC1,0,0.21043184,17845 -25161,Cc1cccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)c1,0,0.60711765,3837 -25164,O=C(COc1ccc2ccccc2c1)NCC(=O)N/N=C/c1ccco1,0,0.33718562,11192 -25167,O=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1,0,0.69847804,2237 -25176,CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCCc1ccccc1,0,0.8039475,800 -25196,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2Sc2ccccc21,0,0.56045926,4803 -25208,O=C(N/N=C\c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1,0,0.5813014,4364 -25212,COC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1,0,0.80628353,776 -25241,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,1,0.6319096,3355 -25248,CC1=Nn2c(nnc2-c2cccs2)SC1,0,0.17474446,20414 -25268,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,1,0.8905037,149 -25270,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)cc3n2)s1,1,0.8698672,248 -25278,COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32,0,0.798211,868 -25285,CCCOC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)c1ccccc1,0,0.175638,20338 -25287,Cc1cccc(N2CC(C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C,0,0.09812214,26339 -25288,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,0,0.4358864,7751 -25302,C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NC1CCCCC1,0,0.6438472,3139 -25311,COc1cccc(OCCc2c(C)n[nH]c2C)c1,0,0.32576066,11654 -25320,COc1cccc(N=c2oc3ccccc3cc2-c2nc3ccccc3[nH]2)c1,0,0.77828026,1125 -25321,O=C(N/N=C/c1ccccn1)C1CC1,0,0.32810584,11569 -25324,O=C1c2ccc3c4c(ccc(c24)C(=O)N1NC(=O)C(F)(F)F)CC3,0,0.389953,9228 -25361,C1=C(CCNCC2CC2)CCCC1,0,0.2625056,14662 -25363,COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C,1,0.6404742,3196 -25368,COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1,0,0.6826222,2501 -25372,Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)cs1,0,0.28038436,13712 -25376,COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1,0,0.8453618,419 -25380,O=C(CCC1CCCCC1)NNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.13230298,23749 -25398,Cc1c(NC2(c3nnnn3-c3ccc(Br)cc3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.20428577,18311 -25408,CC(O)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CC3(OCCO3)C12C,0,0.26985368,14261 -25441,CCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1,0,0.78086156,1087 -25443,Cc1ccc(S(=O)(=O)CNC(=S)c2ccc3ccccc3c2)cc1,0,0.6727943,2655 -25444,COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)c1,0,0.21659955,17456 -25450,Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1,0,0.86317784,285 -25458,CCC1CCC/C1=N\NC(=O)c1cc(C)[nH]n1,1,0.10059287,26154 -25471,COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1,0,0.7138546,2018 -25482,O=C1C(=C(c2ccccc2)c2ccccc2)Nc2ccccc21,0,0.75216126,1424 -25483,Cc1c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cnn1-c1ccccc1,0,0.701726,2195 -25487,Cc1ccc(OCCSc2ncnc3sc(C)c(C)c23)cc1C,0,0.7803267,1091 -25491,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CC)cc2)C1,0,0.16828084,20917 -25500,O=C(CSc1ncccn1)NN=C1CCCCCCC1,0,0.14938979,22390 -25533,O=c1c(Cl)c(N/N=C/c2ccc(Br)cc2)cnn1-c1ccccc1,1,0.8091901,751 -25538,CCCN=C1N/C(=C\c2ccco2)C(=O)N1c1ccccc1,0,0.5881951,4225 -25542,CC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.14417505,22822 -25557,O=C1/C(=C/c2ccc(N3CCCC3)cc2)NC(=S)N1C1CC1,0,0.574518,4501 -25558,Cc1ccccc1C(=O)Nc1ccccc1-n1cccc1,0,0.29104868,13193 -25565,O=[N+]([O-])c1cccc(-c2nnc3c4ccccc4c4ccccc4n23)c1,0,0.7490793,1468 -25584,C1=C(CCNCC2CCCCC2)CCCC1,0,0.27254915,14107 -25589,COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O,0,0.7817035,1075 -25592,CC1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl,0,0.5582924,4854 -25593,CC1CC(NC(=O)C2(C)CC2(Cl)Cl)CC(C)(C)C1,0,0.24633262,15590 -25596,Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1,0,0.41892973,8267 -25598,COc1ccc(C(O)(C(=O)NNc2ccc(C)cc2)c2cccs2)cc1,0,0.6852761,2453 -25606,CCOC(=O)c1sc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)c(C#N)c1C,0,0.33010554,11481 -25629,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2,0,0.13685513,23410 -25637,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.26347858,14613 -25657,CN1CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C1)C2,0,0.18563916,19622 -25658,Cc1ccccc1OCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.8013303,837 -25662,CC/C(=N\NC(=O)c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2,0,0.2876926,13357 -25671,CC/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2,0,0.57534784,4487 -25676,CC(/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)=C\c1ccco1,1,0.93941396,18 -25694,CN1CCN(C(=S)NC(=O)/C=C/c2cccc3ccccc23)CC1,0,0.21428224,17605 -25715,C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1,1,0.66624326,2769 -25718,COc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1,0,0.42484728,8086 -25748,O=C(Nc1cccc2ccccc12)NC1CCCc2ccccc21,0,0.39809963,8937 -25752,CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1,0,0.8500373,381 -25759,COc1ccc(C(=O)N/N=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1,0,0.8034228,806 -25766,Clc1ccc(-c2nnc3n2CCCS3)cc1,0,0.24292809,15795 -25767,Cc1cc(C(=O)N/N=C2\CCCC(C)C2)n[nH]1,0,0.1496325,22363 -25776,O=C(NNC(=O)C1CC1)c1ccc(-c2ccccc2)cc1,0,0.0670976,28222 -25801,COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc2ccccc2s1,1,0.8477067,401 -25806,CCN1CCN(C(=O)C2(C)CC2(Br)Br)CC1,0,0.20173912,18474 -25821,Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(Sc3nc(C)cc(C)n3)o2)cc1,0,0.82296264,620 -25825,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12,0,0.18672259,19537 -25833,CCO/C=C1/C(=O)N(C)C(=O)c2cc(OC)ccc21,0,0.47616282,6720 -25838,Cc1ccccc1N=C1NC(=O)CC(c2ccccc2)S1,0,0.50392777,6095 -25857,CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(C)CS4)C1,0,0.41500175,8371 -25858,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1,1,0.8942882,134 -25862,COc1ccc(/C=N/NC(=O)c2cc(C)on2)c2ccccc12,0,0.5991217,4011 -25865,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1,0,0.44962543,7379 -25887,CC(=O)C(N=Nc1ccccc1)(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1,0,0.46996057,6868 -25892,CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O,1,0.6407335,3192 -25894,Cc1ccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)o1,0,0.534162,5375 -25903,Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1c(O)ccc2ccccc12,0,0.3702807,9945 -25906,O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(Cc2ccccc2)CC1,0,0.7053175,2136 -25924,CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,0,0.17182367,20650 -25925,CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1,0,0.24703157,15545 -25933,CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl,0,0.56636834,4657 -25941,CCC(C)(NC(=O)c1cccc(N2C(=O)CSC2c2ccccc2)c1)C(=O)Nc1ccccc1C,0,0.30766806,12463 -25969,N#Cc1ccc(-c2cccnc2)nc1SCc1ccc(Cl)cc1Cl,0,0.7942705,912 -25977,CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1,0,0.24442106,15705 -25979,COCCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1,0,0.63666946,3258 -25981,O=C1c2ccccc2CCCC12N=NCC2c1cccc2ccccc12,0,0.5608896,4791 -25984,O=C1C2C3CCC(C3NCc3ccccc3)C2C(=O)N1Cc1ccccc1,0,0.31242624,12276 -25999,C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCCC2)c1,0,0.17612301,20307 -26006,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,0,0.18848379,19416 -26012,CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc1,0,0.44935435,7391 -26013,COc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.20852442,17998 -26023,Cn1cnnc1SCC(=O)Nc1ccc2c(c1)CCC2,0,0.13912025,23231 -26026,COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2,0,0.37622333,9724 -26040,Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCCC2C1c1ccc(N2CCOCC2)cc1,0,0.6859471,2443 -26046,CC(NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2)C12CC3CC(CC(C3)C1)C2,0,0.2492614,15416 -26048,COc1ccc(CC(=O)Nc2cccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1,0,0.29567108,12988 -26049,O=C(NC12CC3CC(CC(C3)C1)C2)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.40784222,8622 -26051,CC(C)N1C(=O)CC2(CCN(CCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC2)C1=O,0,0.20716503,18095 -26057,CCCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc(C(=O)OC)c1C,0,0.5459929,5109 -26060,COc1ccc(/C=N\NC(=O)COc2ccccc2Cl)cc1Cn1nc(C)cc1C,0,0.6590402,2884 -26062,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1,0,0.72830755,1783 -26079,c1ccc(COc2ccc(-c3csnn3)cc2)cc1,0,0.3250191,11695 -26114,O=C(NC1CCCCC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2,0,0.16955078,20825 -26121,C/C(Cc1ccccc1)=N\NC(=O)CCCCCC(=O)N/N=C(\C)Cc1ccccc1,0,0.38733763,9332 -26122,COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.5457515,5115 -26123,CC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1,0,0.7641418,1272 -26144,Cc1ccc(NC(=O)C(=S)NCc2ccco2)cc1,0,0.2687115,14322 -26149,CN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1,0,0.77111113,1185 -26156,O=C(N/N=C(\c1ccccc1)c1cccnc1)C(O)(c1ccccc1)c1ccccc1,0,0.28030774,13717 -26165,Cc1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1Cl,0,0.48636115,6496 -26167,CCOCCN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1,0,0.6276495,3444 -26177,CC1(C(=O)NCCCCCCCCCNC(=O)C2(C)CC2(Cl)Cl)CC1(Cl)Cl,0,0.15772088,21750 -26179,COc1cccc(OCC(=O)NN=C2c3ccccc3-c3ccccc32)c1,0,0.71179414,2051 -26185,COc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1,0,0.30205905,12712 -26189,COCc1cc(C)nc2sc3c(=O)n(-c4cccc5ccccc45)nnc3c12,0,0.6799258,2537 -26198,Brc1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCOCC3)n1)OCO2,0,0.43703333,7716 -26207,O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NC(=S)Nc1ccc(Cl)cc1,0,0.541213,5213 -26211,O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.55744845,4875 -26213,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,0,0.20895432,17967 -26215,CCSc1nnc(-c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2N)o1,1,0.8165413,677 -26216,CCOc1ccc(N2C(=O)CC(Sc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)C2=O)cc1,0,0.57942426,4400 -26217,CSc1nnc2c3ccccc3c3ccccc3c2n1,0,0.744524,1530 -26233,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1cccc2ccccc12,0,0.6367619,3256 -26250,c1ccc(Oc2cc(-c3ccccc3)ncn2)cc1,0,0.42394802,8104 -26265,CCc1c(C(=O)c2ccc(Cl)cc2)oc2c(C)c3oc(=O)cc(C)c3cc12,0,0.48716617,6479 -26267,O=[N+]([O-])c1cccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)c1,0,0.18315841,19797 -26269,O=C(Cc1ccccc1)NC(Nc1cccc2ccccc12)C(Cl)(Cl)Cl,0,0.5107397,5921 -26278,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1,0,0.09201493,26758 -26279,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)C1,0,0.38960698,9244 -26293,Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1,0,0.6340832,3313 -26307,CCC(=O)N1c2ccc(C)cc2C2=NNC(=S)NC21O,0,0.39594302,9017 -26310,COc1cccc(C(=O)CSc2nnnn2C2CCCCC2)c1,0,0.16071275,21533 -26313,O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)n1)c1ccc(Br)cc1,0,0.4840623,6531 -26314,Cc1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C,0,0.20474914,18280 -26315,O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1,0,0.2525153,15234 -26324,N/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1cccc2ccccc12,0,0.64407176,3132 -26326,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.09114182,26811 -26327,Cc1nc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc1C(=O)Nc1ccccc1,0,0.78584427,1024 -26331,O=C(Cc1ccccc1)N1CCN(Cc2cccnc2)CC1,0,0.13691978,23402 -26338,S=c1[nH]nc2c3c4c(sc3ncn12)CCCC4,0,0.38334465,9458 -26345,Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1,0,0.74007654,1593 -26350,C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.38883406,9269 -26353,COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)ccc1NC(=O)c1ccco1,0,0.11294829,25201 -26357,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCCC4)n3C)cs2)cc1,0,0.16354308,21323 -26361,C/C(=N/NC(=O)CSCc1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.3779693,9644 -26366,O=c1[nH]c(O)c(/C=C2\C=NN=C2c2ccccc2)c(=O)[nH]1,0,0.5606587,4797 -26367,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1,0,0.10656698,25698 -26368,Cc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.108318046,25573 -26373,O=C(Nc1nccs1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1,1,0.73678565,1643 -26374,O=C(c1ccco1)N1CCN(Cc2cccnc2)CC1,0,0.13357387,23663 -26375,CN1C(=O)/C(=C2\SC(N)=NC2=O)c2ccccc21,0,0.425152,8071 -26376,O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)o1,0,0.89019024,152 -26381,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccnn2C)cc1OC,0,0.1740418,20481 -26384,N=c1ncn(CC(O)CO)c2nc(N3CCOCC3)[nH]c12,0,0.18269956,19824 -26389,CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1,0,0.22721729,16808 -26405,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NC(C)c3cccs3)cc2)C1,0,0.15207185,22194 -26408,CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1,0,0.27289817,14091 -26410,O=[N+]([O-])c1ccc2c(c1)C(O)n1nc(-c3ccc(Cl)cc3Cl)nc1S2,0,0.4947126,6311 -26433,COc1cc(NC(=O)CSc2nnnn2Cc2ccc3c(c2)OCO3)cc(OC)c1,0,0.16883822,20881 -26434,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC,0,0.3731684,9844 -26436,O=C(CN1CCC(N2CCCCC2)CC1)N1CCCc2ccccc21,0,0.16168906,21455 -26439,S=C(Nc1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,0,0.20669292,18139 -26440,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1Cc1ccccc1,0,0.37177584,9891 -26442,CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,0,0.13419375,23617 -26443,Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)c(=O)[nH]c12,1,0.29928887,12830 -26445,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccoc1C,0,0.11544992,25011 -26448,CCn1c(C)[n+](CCOCC[n+]2c(C)n(CC)c3cc(Cl)c(Cl)cc32)c2cc(Cl)c(Cl)cc21,0,0.62571776,3486 -26450,O=C(Nc1ccc2nsnc2c1)NC1CCCCC1,0,0.25410035,15124 -26451,Cc1cccnc1NC(=O)Nc1cccc2ccccc12,0,0.26752523,14395 -26454,Oc1ccc2ccccc2c1CNc1cnc2ccccc2c1,0,0.76442236,1271 -26471,O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccncc2)CC1,0,0.11602878,24971 -26476,Cn1nnnc1SCC(=O)Nc1nc2c(s1)CCCC2,0,0.16787569,20955 -26483,O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,0,0.251402,15301 -26486,O=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2,0,0.05314098,28766 -26491,O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1,0,0.11817099,24783 -26496,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.06573208,28281 -26508,COc1ccc(CC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.077302165,27699 -26517,O=C(NCC1CCCC(CNC(=O)N2CCc3ccccc32)C1)N1CCc2ccccc21,0,0.18787257,19453 -26519,O=C(NCc1ccco1)c1ccc(Oc2ccccc2)cc1,0,0.3427036,10964 -26521,CC1C/C(=N/NC(=O)c2cccs2)CC(C)(C)C1,0,0.22356132,17007 -26522,O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.43850854,7684 -26523,O=C(NCc1cccs1)C1CCCCC1,0,0.23390427,16377 -26542,O=C(Nc1ccccc1Cc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.50538707,6063 -26544,O=C(N/N=C/c1cc2ccccc2nc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1,0,0.573348,4526 -26545,O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl,0,0.7163332,1972 -26549,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C,0,0.39799306,8942 -26552,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C)cc1,0,0.7687782,1215 -26562,Cn1cccc1CNC1CCCC1,0,0.1946196,18960 -26567,Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o2)c([N+](=O)[O-])c1,1,0.7544351,1400 -26570,Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N/c1sc2c(c1C#N)CCC2,0,0.5727346,4544 -26573,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)o1,0,0.5637429,4717 -26579,O=c1[nH]cnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCC3,0,0.73656213,1650 -26589,COc1ccc2cc(-c3csc(-c4cccnc4)n3)ccc2c1,1,0.7757387,1155 -26604,Cc1cc(C)n2c(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nnc2n1,0,0.07686012,27724 -26608,CC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1,0,0.55106324,4992 -26616,CCOC(=O)N1CCN(C(=O)CNCc2cccs2)CC1,0,0.19141403,19192 -26639,O=C1N/C(=N\N=C\c2ccc3ncccc3c2)SC1Cc1ccc(SC(F)F)cc1,1,0.80445135,794 -26646,c1ccc(-c2nnc(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1,0,0.75415885,1403 -26647,O=C(COC(=O)Cc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08810984,27013 -26664,CCSc1nnc(NC(=O)COc2cccc3ccccc23)s1,0,0.23281445,16430 -26666,N#C/C(=C(/O)Cc1cccc2ccccc12)c1nc2ccccc2s1,0,0.6954409,2291 -26693,COc1cc(/C=N/NC(=O)c2cnn3c(C)cc(-c4ccccc4)nc23)ccc1O,0,0.79095936,959 -26696,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.3246874,11712 -26711,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1,0,0.17849164,20139 -26732,CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)C2c1cccnc1,0,0.22743148,16787 -26739,COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2C)cc1,1,0.6749879,2611 -26778,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0,0.18675351,19535 -26783,C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1,0,0.25668928,14979 -26790,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0,0.24236333,15835 -26811,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.21539159,17536 -26818,CC1=CC(=O)[N-]S(=O)(=O)O1,0,0.22989033,16619 -26819,S=C1NC=NC2N=CNC12,0,0.1709252,20726 -26852,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,0,0.18890914,19375 -26868,CC12CCC(CC1)C(C)(C)O2,0,0.19584242,18879 -26873,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,0,0.25683123,14971 -26889,COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C,1,0.64029914,3199 -26892,Cc1ccc(-c2cc3nn(-c4ccccc4)c(N)c3c(=O)o2)cc1,0,0.65328115,2970 -26903,Cc1c(C)n(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc12,0,0.7479435,1482 -26909,COc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC,0,0.5825823,4345 -26912,CC(=O)C(N=Nc1ccccc1)(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(C)=O,0,0.39594755,9016 -26918,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1,0,0.5475147,5071 -26931,O=C(/C=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1,0,0.94902474,8 -26932,CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1,0,0.34946373,10715 -26936,FC(F)(F)c1cccc(-n2nnnc2C2(N3CCOCC3)CCCCC2)c1,0,0.16819066,20926 -26937,COc1ccc(CCNC(=O)Cc2cc(OCc3ccccc3)c(OC)cc2[N+](=O)[O-])cc1OC,0,0.3051919,12576 -26949,C=CCC1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C,0,0.6244205,3522 -26961,O=C1CCCC(NCCCCCCNC2=C([N+](=O)[O-])C(=O)CCC2)=C1[N+](=O)[O-],0,0.29297373,13105 -26972,COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1,0,0.6907714,2349 -26985,c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1,0,0.11262505,25228 -26987,CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)cc1,0,0.24717905,15535 -26990,CC1(C(=O)NCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br,0,0.16563404,21150 -26995,O=C1/C(=C\c2ccc(Br)o2)SC(=Nc2ccccc2)N1c1ccccc1,0,0.9169338,60 -26997,COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1,0,0.46374887,7019 -27005,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,0,0.7310714,1748 -27014,O=C(Nc1ncccc1Cl)C(Sc1ccccc1)c1ccccc1,0,0.32687503,11612 -27018,CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21,1,0.8194851,646 -27038,CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1,0,0.1977869,18742 -27040,O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1,0,0.58239084,4350 -27058,Nc1ccc(C(=O)N/N=C2\CCCc3c2[nH]c2ccccc32)cc1,0,0.7137301,2021 -27062,CC1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)CC(C)N1,0,0.5675557,4640 -27077,CC(Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.16353174,21326 -27082,CC12CCC(C(=O)Nc3cccc4ccccc34)(C1Br)C2(C)C,0,0.38134986,9523 -27083,N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1,0,0.7181942,1940 -27091,O=C(CSCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2ccccc12,0,0.1940903,18992 -27101,Cc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1,0,0.6835365,2490 -27102,Clc1ccccc1/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.6978433,2250 -27107,Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1,0,0.6828575,2497 -27109,CC1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl,0,0.32496536,11698 -27115,Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1,0,0.35605893,10476 -27126,Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1sc2c(c1C#N)CCCC2,0,0.6544022,2954 -27127,Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.79434204,909 -27134,CC(NC(=O)C(=O)NN=C1CCCCCCCCCCC1)c1ccccc1,0,0.14764875,22533 -27137,CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCC(C)C2,0,0.5549732,4921 -27140,O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1,0,0.3458728,10847 -27152,O=C(Nc1cccc2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.23476177,16327 -27154,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.35648975,10467 -27161,Cn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S,0,0.7011359,2201 -27175,Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1,0,0.266357,14465 -27181,COc1ccc2c(c1)c(C(O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C,0,0.5427076,5179 -27182,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2[nH]c3ccccc3c2C1,0,0.30781347,12454 -27187,CC1=CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32,0,0.7406504,1586 -27189,CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1,0,0.57061946,4590 -27194,Nc1c(C(=O)NCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,0,0.8545376,343 -27213,O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc2c(c1)OCCO2,0,0.79947984,856 -27220,CC(CNCC1CCCO1)COc1cccc2ccccc12,0,0.22976767,16627 -27241,Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1,0,0.75494343,1393 -27242,COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1,0,0.59036237,4176 -27255,N#Cc1c(N)n(CCOC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12,0,0.8717489,241 -27267,Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12,1,0.70397896,2156 -27301,O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.37827498,9628 -27318,c1ccc(-c2cc(-c3nnc4n3N=C(c3ccc5ccccc5c3)CS4)[nH]n2)cc1,1,0.8585982,314 -27329,COc1ccc2c3c(cccc13)N(C)N=C2C,0,0.6525833,2980 -27339,O=c1c2ccccc2c(C=Nc2cccc(O)c2)c(O)n1-c1ccc2c(c1)OCO2,1,0.7260967,1814 -27340,O=c1c(C(c2c(O)nc3n(c2=O)CCS3)c2cccc3ccccc23)c(O)nc2n1CCS2,0,0.37913388,9611 -27350,CC(=O)Nc1nc(SCc2cccc3ccccc23)n[nH]1,0,0.2310204,16546 -27360,CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1,1,0.40584463,8686 -27364,CSc1nc(NCc2ccccc2)c2c3c(sc2n1)CN(C)CC3,1,0.58075243,4374 -27375,CN1C(=O)C2(Oc3ccccc3C3CC(c4ccccc4)=NN32)c2ccccc21,0,0.670604,2688 -27376,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2n[nH]c(=S)n32)C1,0,0.4841022,6530 -27378,CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3,0,0.47394562,6777 -27386,O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccc(O)cc1,0,0.66448706,2795 -27387,O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1O,1,0.8106516,738 -27402,CN1C(=O)NC(c2ccccc2)C2=C1CN(c1ccc3ccccc3c1)C2=O,0,0.64480454,3127 -27408,O=C(Cc1c(O)c2ccccc2[nH]c1=O)N(Cc1ccccc1)Cc1ccccc1,0,0.51569754,5800 -27409,CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1,0,0.18558404,19627 -27413,Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,0,0.9381868,19 -27419,Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12,1,0.94398665,10 -27427,Cc1cccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c12,0,0.7037423,2162 -27428,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OC(=O)c1ccccc1,0,0.2640796,14568 -27444,O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(Cc2ccccc2)CC1,0,0.45423484,7263 -27448,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1,0,0.3103631,12358 -27451,O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3o2)cc1)c1cccs1,0,0.7942175,913 -27453,O=[N+]([O-])c1cccc(/C=C/c2nc(C=Nc3ccc4ccccc4c3)c(O)o2)c1,0,0.8921545,140 -27455,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.08062164,27503 -27465,CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NC3CCCC3)cc21,0,0.14306054,22934 -27467,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1,0,0.088651635,26986 -27474,NC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3,0,0.16373283,21315 -27476,Cc1cc(C)c2c(N)c(S(=O)c3ccc(C(C)(C)C)cc3)sc2n1,0,0.87464696,223 -27478,O=C(NC1CCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.14451165,22801 -27481,O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(N2CCCCCC2)s1,0,0.12187824,24527 -27487,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1cccnc1,0,0.16180465,21449 -27497,CCOc1ccc(-c2cc(CCCC(=O)NCc3ccc(C)cc3)no2)cc1,0,0.44243246,7585 -27507,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21,0,0.32651255,11624 -27508,O=C(c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1)N1CCc2ccccc21,0,0.26421967,14559 -27509,CCc1cc2c(cc3c(=O)n(CC(=O)NCCCN4CC(C)CC(C)C4)ncn32)s1,0,0.0747078,27833 -27513,O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1,0,0.31104222,12332 -27518,O=C(NC1CC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1,0,0.57327825,4530 -27537,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCn2c1nc1ccccc12,0,0.16122104,21492 -27541,Nc1cc(=O)nc(SCC(=O)Nc2cccc3ccccc23)n1CCc1ccccc1,0,0.32928216,11504 -27547,O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1,0,0.2732894,14074 -27555,CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC,0,0.45459342,7252 -27556,O=c1[nH]c2cc(Br)cnc2nc1/C=C(\O)c1ccc(F)cc1,1,0.7816913,1076 -27559,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.07026254,28060 -27567,CCN(CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1)c1ccccc1,0,0.5532177,4949 -27572,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.44262692,7582 -27580,Clc1ccc(Nc2nc(C3CC3)cs2)cc1,0,0.41799784,8293 -27581,O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.11934743,24692 -27605,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CNC(C)=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.118015625,24795 -27609,CN(C(=O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O)C1CCCCC1,0,0.14340837,22900 -27610,O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1,0,0.60781455,3823 -27626,Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.22966501,16637 -27628,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NCc3ccccn3)c3ccccc3)ccc2n(C)c1=O,0,0.17244287,20611 -27632,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NC3CCCCC3)c3ccccc3)ccc2n(C)c1=O,0,0.10565438,25765 -27638,NC(=O)C1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.054029454,28732 -27639,Cc1[nH]c2c(C)cccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,1,0.46858585,6907 -27689,O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO,0,0.7350125,1677 -27690,O=[N+]([O-])c1ccc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)cc1,0,0.559313,4833 -27702,O=C(CSC1c2ccccc2C(=O)N1c1ccccc1)N1CCOCC1,0,0.102447644,26002 -27718,O=C(/C=C/c1ccccc1)c1ccccn1,1,0.85262525,358 -27730,CSc1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCC2)s1,0,0.37841874,9623 -27739,CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1,0,0.12532863,24256 -27740,Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.61266416,3740 -27761,CN(C)/C(CN1CCOCC1)=C1\N=C(c2ccccc2)OC1=O,0,0.15816806,21712 -27768,CC1(C)CN(c2ccccc2)N(Cc2ccc(F)cc2)C1=O,0,0.33292812,11358 -27772,COc1ccc(-c2cc(CNC(=O)CN3CCN(C)CC3)on2)cc1,0,0.18009101,20025 -27814,O=C(NCc1cccnc1)c1cccnc1Sc1ccc(Cl)cc1,0,0.15223017,22182 -27816,O=S(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,0,0.647093,3080 -27844,Cn1nc(C(F)(F)F)c2cc(C(=O)NC3CC3)sc21,0,0.21646877,17464 -27846,Clc1ccc(-c2cc(COc3ccccc3)no2)cc1Cl,0,0.6102418,3778 -27847,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)c(Cl)c1,0,0.5346626,5362 -27850,Clc1ccc(-c2cc(COc3ccc4ccccc4c3)no2)cc1,0,0.7178682,1951 -27864,COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1,0,0.63076985,3376 -27872,CC(C)(C)n1nc(-c2ccc(F)cc2)c2c(N)ncnc21,0,0.66365236,2817 -27883,CN(C)/C(CN1CCCCC1)=C1\N=C(c2ccccc2)OC1=O,0,0.17550765,20350 -27888,Cc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.7788293,1119 -27889,Cc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1,0,0.86507535,274 -27895,CNc1cc(CS(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.60856,3809 -27897,c1ccc(-c2ccc(-c3csnn3)cc2)cc1,0,0.3508386,10660 -27898,O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.7753799,1157 -27901,CCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1,1,0.7188575,1927 -27902,c1ccc2cc(-c3csnn3)ccc2c1,0,0.4285129,7981 -27925,COC(=O)c1sccc1-n1cccc1C(=O)N1CCOCC1,0,0.04443621,28978 -27930,O=S(c1ccc2ccccc2c1)c1cnns1,1,0.42855975,7980 -27933,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2,0,0.87228745,238 -27946,Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccncc1,0,0.17471057,20416 -27951,COC(=O)Cc1c(O)ccn(Cc2cccc3ccccc23)c1=O,0,0.31276155,12252 -27960,CC(=O)/C(=C/Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.6842682,2474 -27991,Cc1ccc(C(=O)Nc2ncc3c(Cl)cccc3n2)cc1,0,0.66796845,2734 -27996,Cc1ccc(Oc2ccc(/C=N/OCc3ccc(Cl)cc3Cl)cn2)cc1,0,0.8288842,562 -28006,O=c1nc2ccccc2c2n1CC(CN1CCN(Cc3ccccc3)CC1)N2,0,0.43343207,7822 -28015,O=C(Cn1cncn1)NCc1cccc2ccccc12,0,0.20977864,17896 -28017,CC(=O)/C(=C\Nc1ccc(OCc2ccccc2)cc1)c1ccccc1,0,0.67925924,2547 -28030,Cc1ccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc2c1,0,0.8420594,444 -28050,Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1,1,0.9308686,27 -28083,CCOC(=O)CN1C(=O)C2Cc3ccccc3CN2C1=S,0,0.20402779,18331 -28085,COc1ccc(-c2cc(CNC(=O)CN(C)Cc3ccccc3)on2)cc1,0,0.27967578,13745 -28110,C/C(=N\OC(=O)c1ccccc1)c1cc(-c2ccc(Cl)cc2)no1,0,0.50560194,6055 -28141,NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1,1,0.33475158,11295 -28148,O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1,0,0.3111608,12324 -28166,COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccsc5)cnn34)C(=O)N1CC2,0,0.6473745,3071 -28167,COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2,0,0.7042026,2152 -28178,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(N2CCOCC2)n1,0,0.4482162,7427 -28184,COCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21,0,0.5066965,6023 -28189,O=C(c1ccc(-n2cccc2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.21403678,17620 -28192,O=C(NCc1ccco1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.15013394,22321 -28214,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(NC(=O)C2CC2)c1,0,0.24293227,15794 -28223,O=C(NCCc1ccccn1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.13375935,23649 -28226,O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1,0,0.15668446,21838 -28227,O=C(NCC1CCCO1)c1cc(C(=O)C2CC2)c[nH]1,0,0.14849432,22468 -28259,CC(=O)Nc1ccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1,1,0.8137863,709 -28269,O=C(NCc1ccncc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.09105264,26816 -28270,CN(C(=O)Nc1ccc(Cl)cc1)c1c2c(nn1C)CCCC2,0,0.30661234,12510 -28276,CSc1nnc(-c2sccc2OCc2ccccc2)n1C,0,0.22758396,16776 -28305,CN(C)/C=C1\C(=O)N(c2ccc(Oc3ccccc3)cc2)CS1=O,0,0.45324206,7286 -28337,CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1,0,0.5518723,4977 -28353,Cc1cc(C(=O)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c(Cl)c1,0,0.76504785,1266 -28365,Cc1ccc(S(=O)(=O)O/N=C2/CCCc3occc32)cc1,0,0.31114677,12327 -28406,Clc1ccc(Cc2ccc(SCc3ccccc3)nn2)c(Cl)c1,0,0.6173672,3653 -28408,CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O,1,0.68353915,2489 -28421,COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1,0,0.865185,272 -28435,Cc1cccc(Sc2nc(-c3ccccc3)ccc2C#N)c1,0,0.8825989,180 -28454,COc1cc(CNCc2ccco2)ccc1OCc1ccccc1,0,0.56140155,4765 -28461,Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.7680385,1229 -28465,COc1ccc(-c2ccc(SCC(=O)N3c4ccccc4CC3C)nn2)cc1OC,0,0.16336232,21338 -28466,O=C(NC1CCCCC1)NC1CCN(C(=S)NCc2ccco2)CC1,0,0.14582096,22693 -28473,Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2,1,0.517565,5749 -28475,Cc1cc(C)n(-c2nc3nonc3nc2Nc2cccc(C)c2C)n1,0,0.6346511,3294 -28476,O=C(CCc1ccccc1)NNC(=O)C1CCCCC1,0,0.07406225,27869 -28481,CC(=O)N1C(Nc2ccc(Cl)cc2)CCN1c1ccccc1,0,0.33083183,11441 -28487,O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21,0,0.7783772,1123 -28504,Cc1cc2nc(SCC(=O)N(C)C)c3c(c2cc1C)CCCC3,0,0.45244768,7310 -28505,COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)c2ccccc2)cc1,0,0.6099457,3785 -28513,O=C(N/N=C/c1cccnc1)C(O)(c1ccccc1)c1ccccc1,0,0.41973692,8236 -28515,COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N,0,0.8710248,245 -28517,COc1ccc(C(=O)NNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC,0,0.375218,9772 -28523,COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1,0,0.63075936,3377 -28526,O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1,0,0.09413892,26626 -28531,CCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccncc2)s1,0,0.3162485,12103 -28532,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccs1,0,0.13430361,23613 -28540,CC1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.5857582,4281 -28541,COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc2ccccc12,0,0.5927864,4134 -28560,O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2,0,0.53390753,5379 -28564,O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1,0,0.28021613,13721 -28572,O=C(N/N=C/c1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.14097622,23088 -28578,O=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.15707946,21807 -28588,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.16874877,20889 -28590,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1cccc2ccccc12,0,0.14512734,22749 -28597,O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21,0,0.32184863,11838 -28599,CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N,0,0.42998114,7928 -28611,O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12,0,0.54534924,5122 -28614,Cc1occc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.14951226,22373 -28633,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1,0,0.54583603,5113 -28639,COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(Cc2ccccc2)c1C,0,0.79869235,866 -28646,O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.9299087,28 -28667,O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1,0,0.28228828,13617 -28679,O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21,0,0.32303923,11788 -28686,O=C(CSc1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1,0,0.27415717,14027 -28705,Brc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.6927071,2320 -28708,CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)C=Cc2ccccc21,0,0.50169003,6146 -28722,O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.067756146,28188 -28728,O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1,0,0.15587023,21908 -28737,COc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1,1,0.4289978,7961 -28748,N/C(=N\OC(=O)C1CCCCC1)c1ccccn1,0,0.18121216,19945 -28754,C[N+]1(CCOc2ccc([N+](=O)[O-])cc2)CCOCC1,0,0.22041874,17196 -28769,N#Cc1c(NC(=O)C2CC(c3ccccc3Cl)=NO2)sc2c1CCC2,1,0.80385244,803 -28770,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C)c(NC(=O)c3ccccc3Cl)c2)c1C,0,0.6277824,3441 -28775,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12,0,0.47929096,6645 -28780,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1,0,0.25629178,15005 -28792,CCC1=NN(C(=O)C(=O)NCCc2ccccc2)C(O)(C(F)(F)F)C1,0,0.20730299,18081 -28793,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)NC12CC3CC(CC(C3)C1)C2,0,0.15115987,22254 -28799,CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12,0,0.7566851,1363 -28802,Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)c3ccc(F)cc3)nc12,0,0.30089128,12757 -28818,COc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1,0,0.37620652,9727 -28821,O=C(Cc1cccc2ccccc12)NNC(=O)c1cccs1,0,0.16463476,21237 -28830,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccncc1,0,0.62718815,3456 -28836,O=C1N/C(=N/Nc2ccccc2)S/C1=C\c1ccccc1,0,0.78808874,992 -28839,COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC,0,0.38495886,9415 -28841,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20535249,18236 -28852,COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1,1,0.7196078,1905 -28853,O=C(NNC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,0,0.19757015,18761 -28854,O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1,0,0.8267859,582 -28859,Cc1ccc(-c2cnc(NC(=O)c3cccc(Br)c3)s2)c(C)c1,0,0.82391477,612 -28866,CC(NC(=O)C(=O)NN=C1CCCCCCC1)c1ccccc1,0,0.14764875,22534 -28872,O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12,1,0.81847185,658 -28887,Cc1ccc(C(=O)Cn2nnc3c(sc4nc5c(c(-c6ccccc6)c43)CCC5)c2=O)cc1,0,0.592296,4143 -28896,N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1,0,0.83280504,516 -28902,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1,0,0.4630141,7042 -28907,Clc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1,0,0.5306208,5451 -28908,FC(F)(F)c1nc(-c2ccncc2)ncc1-c1nnnn1-c1ccccc1,0,0.6012631,3963 -28918,O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1,0,0.8272956,576 -28919,O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1,1,0.54278547,5178 -28921,O=C(NNC(=O)c1cccnc1)Nc1cccc2ccccc12,0,0.08425215,27265 -28933,COC(=O)c1ccccc1N/C=C1\CCc2c(c(C)nn2-c2ccccn2)C1=O,1,0.58259803,4343 -28954,C=CCn1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21,0,0.91856325,55 -28964,Cc1cc(C)nc(SCCC(=O)Nc2cccc3ccccc23)n1,0,0.31498972,12161 -28968,COC(=O)c1cc(NC(=O)CC2SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc(C(=O)OC)c1,0,0.4655492,6970 -28976,N#C/C(=C\c1ccccc1)c1nc2ncccc2[nH]1,0,0.69218713,2329 -28986,CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccccc1,0,0.17600904,20316 -28987,O=C(CC(=O)NN=C1CCCC1)NCCc1ccccc1,0,0.077603504,27677 -28994,O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1,1,0.6971402,2263 -28997,Clc1ccc2c(NNc3ccccc3Cl)ccnc2c1,0,0.76327527,1283 -29000,O=C1Oc2ccccc2C2(O)C3CCCCCC3C12,0,0.11436865,25092 -29007,COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3)CC2)cc1,0,0.33907872,11116 -29018,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.6704092,2691 -29034,O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.31561133,12132 -29035,O=C1c2ccccc2NC(c2cccc(Cl)c2)N1N=C1CCCCCC1,0,0.5716829,4563 -29036,Cc1ccc(C)c(NC(=O)C(C)CC2COCCO2)c1,0,0.13840806,23290 -29043,COCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.6813078,2514 -29075,C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1,0,0.8017859,828 -29089,CC(C#CCN1CCCCC1)OCCOCc1ccccc1,0,0.26406157,14570 -29090,C=CCOc1ccc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CCC3)cc1OC,1,0.53511846,5352 -29093,CN=C1S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C,1,0.7974548,876 -29109,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,0,0.40601212,8681 -29122,c1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1,0,0.6226374,3551 -29138,Cc1ccsc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.8492043,387 -29151,COc1cccc2cc3c(=O)oc4ccccc4c3nc12,0,0.8091565,752 -29154,O=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)NC1CCCCC1,0,0.26934156,14284 -29166,CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1Cl,0,0.8249745,600 -29178,CN(C(=O)CC(NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27811855,13819 -29182,Cc1ccccc1C(=NC(=O)c1ccccc1)c1ccccc1,0,0.4287958,7973 -29191,Cc1cccc(OCCCSc2nc3ccccc3[nH]2)c1,0,0.5289986,5481 -29192,Clc1ccc(NC2(c3nnnn3C3CCCCC3)CCCCC2)cc1,0,0.25465965,15090 -29197,Cc1ccc(OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.5414215,5203 -29205,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl,0,0.4036168,8748 -29206,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.117561616,24844 -29213,COc1ccc2nc(/N=C/c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)sc2c1,0,0.27982613,13736 -29214,O=C(Nc1nc(C2C3CC4CC(C3)CC2C4)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.5304126,5454 -29216,CCOc1c2ccc(C(=O)N[C@H](C)C3CCCCC3)cc2nn1CCOC,0,0.08168285,27431 -29219,CCCCn1nc2cc(C(=O)NCC3CC3)ccc2c1OCC,0,0.07512639,27815 -29227,Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1,0,0.32204705,11831 -29235,CCc1nn(-c2cc(Oc3cccc4ccccc34)nc(-c3ccccc3)n2)c(N)c1C#N,0,0.7348289,1682 -29249,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2cccc3ccccc23)c(C)c1,0,0.41093612,8507 -29258,CN1CCc2nc3ccc(F)cc3c(C(N)=O)c2C1,0,0.5325892,5404 -29262,CCCn1nc2cc(C(=O)NC3CCc4ccccc43)ccc2c1OCC,0,0.31047586,12354 -29269,COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.5509335,4996 -29270,O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1cccc2ccccc12,0,0.33454356,11302 -29274,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cccc3ccccc23)cc1,0,0.6270854,3459 -29282,O=C(NN=C1CCCCCC1)c1cc(-c2ccccc2)nc2ccccc12,1,0.7867904,1011 -29308,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccncc2)nc2ccccc12,1,0.92944026,30 -29313,N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O,1,0.7301527,1765 -29316,O=C(NC1CCc2ccccc21)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.5583287,4852 -29329,CCCCn1nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1OCC,0,0.07735421,27694 -29358,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C)ccn1,0,0.6743197,2622 -29366,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.6904125,2356 -29391,O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1,0,0.7360472,1661 -29392,O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1,0,0.24574529,15627 -29396,O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1,0,0.44288346,7567 -29429,O=C(NCC1CC1)c1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1,0,0.58658123,4259 -29436,Cn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O,0,0.5346784,5361 -29438,Cc1cccc(-c2nnn(Cc3nnc(NC(=O)c4ccccc4)s3)n2)c1,0,0.3864608,9368 -29440,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(-c2ccccc2)cc1,0,0.40724847,8647 -29443,Clc1ccc2[nH]cc(-c3nnnn3-c3ccc4ccccc4c3)c2c1,0,0.83168364,526 -29444,O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1,0,0.7131317,2030 -29446,O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O,0,0.25773698,14922 -29447,O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc2c(c1)OCO2,0,0.08574802,27169 -29455,NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2cnccn2)CC1,0,0.025946332,29223 -29513,O=C(NCC1CCCCC1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.27485576,13999 -29515,O=C(NCc1ccc2c(c1)OCO2)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.6339275,3315 -29517,O=C(NCC1CCCO1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.2408908,15924 -29544,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccs3)sc2c1,1,0.8001839,846 -29547,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.7261302,1813 -29551,C/C(=N/NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,0,0.16788067,20954 -29590,O=C(NN=C1CCCCCCC1)C(=O)NC1CCCCC1,0,0.16395402,21298 -29594,O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1,0,0.52068484,5662 -29597,Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1,0,0.8840305,173 -29599,O=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2,0,0.3704936,9940 -29600,NC(=O)c1ccc[n+](CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1,0,0.16264977,21385 -29609,O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1cccc2ccccc12,0,0.11688711,24906 -29612,COc1cc(CNCc2cccs2)ccc1OCc1ccccc1,0,0.6031357,3926 -29613,COc1cc(CNCc2cccs2)ccc1OCc1cccs1,0,0.48225746,6580 -29627,O=C(Cc1cccs1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.76339513,1280 -29634,S=C(c1ccccc1)N(c1ccccc1)c1ccccc1,0,0.40762424,8635 -29637,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl,0,0.6807069,2526 -29640,O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=S)NCc1ccco1,0,0.18844694,19419 -29643,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1,0,0.2385476,16081 -29644,O=C(NC1CCCC1)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1,0,0.27007374,14245 -29646,O=C(NCC1CCCO1)C(c1cccnc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.08640614,27130 -29665,CCn1c(N2CCN(C(=S)NCCc3ccccc3)CC2)nc2ccccc21,0,0.36170134,10245 -29668,Cc1cc2nc(CCN(C(=S)NCC(C)C)C3CCCC3)[nH]c2cc1C,0,0.40841305,8602 -29675,O=C(NC(NCC1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12,0,0.36191377,10231 -29678,Cc1cc2nc(C3CCN(Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C,0,0.6450403,3122 -29683,CC1CC(NC(=O)c2ncn[nH]2)CC(C)(C)C1,0,0.111232914,25346 -29686,Cc1ccc(-c2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1,0,0.46586803,6961 -29689,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.48820785,6449 -29691,O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1,0,0.08691357,27097 -29694,COc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1,1,0.57796663,4425 -29703,Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)s1,0,0.3196625,11943 -29708,Cc1ccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2cccs2)cc1,0,0.41334692,8427 -29709,C/C(=C\C(=O)c1ccccc1)NNc1nc2ccccc2s1,0,0.6654598,2780 -29712,O=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1ccccc1,0,0.12965837,23944 -29717,Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1,1,0.7854374,1026 -29730,N/C(=N\OC(=O)C1CCCCC1)c1cccnc1,0,0.17869267,20123 -29733,N/C(=N\OC(=O)CC1CCCCC1)c1ccccn1,0,0.23443203,16345 -29734,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1,0,0.3360632,11239 -29743,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.5184946,5726 -29744,C#CCSc1nncn1C(=O)/C=C/c1ccccc1,0,0.23501135,16309 -29749,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1,0,0.19724084,18787 -29787,COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1,0,0.1188475,24729 -29789,O=[N+]([O-])c1cccc(-n2nnnc2CN2CCCCCC2)c1,0,0.19739766,18773 -29792,O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2cccs2)CCCCC1,0,0.176448,20277 -29799,O=C1/C(=C/c2ccccc2)Nc2ccccc21,0,0.7005023,2210 -29818,O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1,0,0.20038745,18573 -29820,CCc1nc2ccc(C)cc2c(C(=O)Oc2cccc3cccnc23)c1C,0,0.872703,234 -29823,O=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2,1,0.7503661,1445 -29830,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)COc3cccc(C)c3)s2)cc1,0,0.34274063,10962 -29833,Cc1nc2ccc(S(=O)(=O)c3ccc4nc(C)[nH]c4c3)cc2[nH]1,0,0.6037303,3907 -29842,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.64376146,3142 -29846,CC1(NC(=O)N2CCOCC2)CCS(=O)(=O)C1,0,0.051922556,28804 -29854,COCCN(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.07185602,27980 -29860,O=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21,0,0.7153622,1988 -29871,COc1ccc(OC2C(=O)N(Cc3ccc4c(c3)OCO4)C2c2sccc2C)cc1,0,0.5371936,5306 -29892,Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)cc1,0,0.68909925,2381 -29894,COc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.34760112,10779 -29898,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1,0,0.20467427,18288 -29901,c1cncc(-c2nc3c(ccc4ccccc43)[nH]2)c1,0,0.72081745,1884 -29902,NC(=NC(=O)c1ccccc1)N1CCOCC1,0,0.08579885,27167 -29911,Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1,0,0.8581265,319 -29915,COc1ccc2c(c1)N(C)/C(=C1/SC(=NCc3ccccc3)N(c3ccccc3)C1=O)S2,0,0.7318856,1729 -29949,Cc1ccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)cc1,1,0.4684558,6911 -29959,N/C(=N\OC(=O)CC1CCCCC1)c1cccnc1,0,0.23138168,16524 -29964,Cn1c(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21,0,0.15116327,22253 -29973,O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccccc1)C(=O)Cc1cccs1,0,0.12909369,23994 -29974,CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.78728133,1005 -29983,O=C(CN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.2037356,18347 -29999,C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1cccs1,0,0.13157366,23804 -30003,O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccco1,0,0.48656306,6491 -30014,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1,0,0.8214571,634 -30021,Cc1cc(=O)n(C)c(=O)n1CCCCCOc1cccc([N+](=O)[O-])c1,0,0.52238226,5622 -30029,COc1ccc(/C=N/NC(=O)COc2ccccc2-c2ccccc2)cc1,1,0.7622949,1289 -30032,COc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)cc(OC)c1OC,1,0.6268486,3463 -30037,COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1,0,0.38399062,9441 -30042,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.24586429,15618 -30044,N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1,0,0.7122752,2046 -30047,O=C1N/C(=N/NC(=O)c2cccc3ccccc23)S/C1=C\c1ccccc1OCc1ccccc1,1,0.8797786,195 -30067,Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)COc3cccc4ccccc34)cc12,1,0.45456702,7254 -30074,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1,0,0.53510606,5354 -30085,COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1,0,0.46358237,7022 -30093,CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1,0,0.36824507,10023 -30099,O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1cccs1,0,0.1871005,19508 -30114,O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12,0,0.48078963,6617 -30119,Cc1cc(C)c2cc3c(N)c(C(=O)N4CCc5ccccc5C4)sc3nc2c1,0,0.8163169,682 -30133,Cc1ccccc1-n1ncc2c(SCC(=O)N3c4ccccc4CC3C)ncnc21,0,0.34751484,10781 -30138,COc1ccc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)cc1OC,1,0.8309045,539 -30156,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1,0,0.4640149,7011 -30164,O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1,0,0.19145963,19190 -30169,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C31CCCC1,0,0.20987877,17884 -30174,O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)nc1,0,0.6851705,2456 -30196,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1,0,0.2763976,13920 -30200,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.21790044,17370 -30202,O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C4CC34)C12,0,0.30226672,12700 -30206,O=C(Cc1ccccc1)NC(NCCc1ccccc1)C(Cl)(Cl)Cl,0,0.53235644,5409 -30210,N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1,0,0.71768355,1952 -30217,CCc1c(C)sc2nc(C(C)C)nc(SCC(=O)N3CCc4ccccc4C3)c12,0,0.54718566,5078 -30223,Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)COc3ccccc3)cc12,0,0.3533413,10562 -30226,c1cncc(-c2nc3cc4ccccc4cc3[nH]2)c1,0,0.70358104,2164 -30228,CC12CCC(C(=O)N(CC(O)CN3CCCCC3)C1=O)C2(C)C,0,0.113244146,25183 -30261,Cc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1,0,0.5637198,4718 -30263,CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1,0,0.7784342,1122 -30272,O=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1,0,0.1326349,23724 -30275,Cc1cc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2cc1C,0,0.68456715,2465 -30277,COc1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3C)c(=O)c2c1C,0,0.5133095,5867 -30278,COCn1c(=O)c2c(nc(SC3=NCCS3)n2Cc2ccccc2C)n(COC)c1=O,0,0.32917663,11511 -30289,COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1,0,0.8028781,814 -30306,COc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC,0,0.2527278,15215 -30311,CC(C)c1nc(SCC(=O)N2c3ccccc3CC2C)c2ccccc2n1,0,0.62074,3585 -30312,O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2,0,0.80922264,750 -30314,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCC1,0,0.13351648,23668 -30323,O=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1ccc(F)cc1,0,0.04058664,29062 -30335,Cc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCCC3)cc2c1,0,0.52191013,5634 -30338,Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C(/C(=O)O)c4ccccc4)cc3)CC2)c1,0,0.62379646,3530 -30340,O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1nc2c(s1)CCCC2,1,0.84181124,446 -30341,O=C(CCc1ccccc1)NNC(=O)c1ccco1,0,0.13644895,23446 -30343,CN1/C(=C\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21,0,0.7648297,1268 -30349,CC(NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.2404312,15960 -30352,O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2,0,0.50493926,6072 -30356,COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1,0,0.46057463,7093 -30374,CC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1,0,0.6057215,3866 -30379,CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N,0,0.7254152,1821 -30381,O=[N+]([O-])c1ccc(C(=Nc2cccc3ccccc23)N2CCOCC2)cc1,0,0.35929483,10346 -30398,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NCC3CCCO3)c3c[nH]c4ccccc34)n2)cc1,0,0.27760893,13853 -30418,O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccncc1,0,0.30415386,12623 -30437,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccc2ccccc2c1,0,0.85388464,348 -30443,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3cccs3)N2C=C1,0,0.117145196,24884 -30450,CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(C(C)C)cc1,0,0.7600024,1324 -30453,Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.5509591,4995 -30457,Cc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CC3)cc2c1,0,0.6600247,2869 -30461,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)C1CCCCC1,0,0.14434308,22805 -30479,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,0,0.725211,1827 -30503,O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.32390755,11740 -30509,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccco1,0,0.59311396,4125 -30513,CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21,0,0.8214997,633 -30525,Cc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1,0,0.6304789,3382 -30527,O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc2ccccc12,0,0.16956557,20823 -30529,O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)c1ccccc1,0,0.7903704,968 -30534,O=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccs1)Nc1ccc(F)cc1,0,0.11871199,24741 -30541,COc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1OC,0,0.7071287,2102 -30542,Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1,0,0.72039527,1893 -30544,Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1,1,0.36968488,9969 -30549,CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2,0,0.55585885,4902 -30553,O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21,0,0.36389798,10155 -30558,O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCC1,0,0.3122091,12284 -30561,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1,0,0.25336945,15169 -30565,CC12CCC(c3nnc(SCC(=O)Nc4cccc5ccccc45)nc31)C2(C)C,0,0.14913502,22410 -30566,Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C,1,0.49454415,6315 -30582,N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCC2,0,0.63966507,3206 -30584,COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)c1ccccc1)CC2,0,0.42954186,7941 -30601,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.18292679,19810 -30608,O=C(COc1ccc2ccccc2c1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.15826407,21700 -30610,Clc1ccc(N2CCCCCC2)nn1,0,0.30287534,12667 -30616,Cc1ccnc(NCn2nnc3ccccc32)c1,0,0.27785966,13838 -30619,COc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7382408,1619 -30639,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccccc5C)cc4)c3n2)cc1,0,0.7711928,1183 -30649,COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1cc([N+](=O)[O-])cn1,0,0.37571636,9749 -30652,O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.7820382,1070 -30664,Cc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12,0,0.57112485,4578 -30671,O=C(N1CCOCC1)N1c2ccccc2Sc2ccccc21,0,0.14398979,22841 -30676,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1cccs1,0,0.054225184,28725 -30681,COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)c1ccco1,0,0.1821042,19869 -30695,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1,0,0.5732817,4529 -30707,O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F,0,0.70551115,2133 -30709,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.081328616,27452 -30736,CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1,0,0.22163992,17129 -30757,N#Cc1c(-c2cccs2)nc(SCC(=O)c2cccs2)[nH]c1=O,0,0.50399786,6088 -30760,O=C(Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=O)Nc1ccc2c(c1)OCO2,0,0.72060406,1887 -30762,CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1,0,0.15884928,21664 -30765,CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.541693,5198 -30770,Fc1nc(N2CCCC2)c(F)c(Oc2ccccc2Oc2c(F)c(F)nc(N3CCCC3)c2F)c1F,0,0.8094104,747 -30774,Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1C,0,0.23609127,16247 -30782,CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.23383214,16381 -30794,CCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1,0,0.5165453,5772 -30796,C/C(CC(=O)NCc1ccco1)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.1784072,20146 -30802,O=c1[nH]n(Cc2ccccc2)c(=O)c2ccccc12,0,0.44817376,7428 -30804,Cc1nn(CCc2n[nH]c(=S)n2C2CCCCC2)c(C)c1Br,0,0.1609235,21513 -30806,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24556412,15642 -30808,S=C(NCc1ccco1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.2937323,13075 -30828,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1,0,0.14538735,22730 -30831,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,0,0.58888453,4213 -30840,CC(NC(=O)C(=O)NN=C1CCCCCC1)c1ccccc1,0,0.14764875,22535 -30847,COc1ccc2c(c1)[nH]c(=O)c1sc3ccccc3c12,1,0.61849374,3625 -30857,Cc1cccc(C)c1NC(=O)COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccc2)c1,0,0.40649444,8669 -30858,CN1C(=O)/C(=C\c2cc(N=Nc3ccccc3)ccc2O)SC1=S,1,0.88221884,182 -30864,Cc1cc2c(C)ccc(C)c2nc1SCC(=O)c1cccs1,0,0.75272036,1418 -30871,CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1,0,0.7147218,2003 -30878,C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2,0,0.33178875,11396 -30885,O=C(CSc1nc(C2CC2)nc2ccccc12)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.74487954,1526 -30888,Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)c1,0,0.6868535,2430 -30901,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccncc1,0,0.06023441,28512 -30904,Cc1c(-c2ccccc2)cn2c1-c1ccc(C)n1CC2,0,0.6971527,2262 -30920,CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)nc1C,0,0.23912586,16048 -30926,Cc1noc(C)c1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1F,0,0.09393012,26641 -30931,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCC1)c1cccs1,0,0.059380565,28543 -30933,O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1ccco1,0,0.055578217,28677 -30944,CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1,0,0.673581,2637 -30947,O=C(COc1ccccc1C(=O)N/N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1,0,0.7362487,1655 -30960,O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1,0,0.49329838,6340 -30965,OC(c1cccs1)(c1cccs1)C1C[N+]2(CF)CCC1CC2,0,0.3084564,12425 -30969,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)CNC(=O)c1cccs1,0,0.15663509,21842 -30984,O=c1[nH]c2ccccc2n2c(-c3ccncc3)nnc12,0,0.20252898,18420 -30988,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1ccccc1N,0,0.25419798,15120 -31000,Cc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1,0,0.3136218,12215 -31003,CC(=O)c1ccc(OC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.39480656,9048 -31026,O=C(Nc1ccsc1C(=O)NC1CC1)c1ccccc1,0,0.1355095,23508 -31031,COc1ccc(Oc2nc3ccccc3n(C)c2=O)cc1,0,0.48348367,6548 -31034,O=C(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl,0,0.3581467,10394 -31071,COc1ccc(CN2C(=O)CS(=O)CC2=O)cc1OC,0,0.1441933,22820 -31085,O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)c1ccc(Cl)cc1,0,0.75345826,1412 -31086,Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1,0,0.8494326,385 -31094,O=C(NCCCn1ccnc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.14987725,22340 -31130,Cc1cc(N2CCN(c3ccccn3)CC2)n2cc(-c3ccccc3)nc2n1,0,0.65625715,2933 -31138,COC(CNC(=O)c1cc(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c[nH]1)OC,0,0.3076037,12465 -31139,Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1,1,0.9007437,103 -31143,O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1c(F)cccc1F,0,0.8800531,192 -31149,COC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1,0,0.67505383,2610 -31150,Cc1cc(N2CCN(C)CC2)n2cc(-c3ccc(F)cc3)nc2n1,0,0.46007085,7109 -31152,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc2ccccc2c1,0,0.75465,1398 -31173,Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1,0,0.7204214,1892 -31174,CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1,1,0.39028406,9215 -31189,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NC2CC2)c1,0,0.3866895,9355 -31195,COc1cccc(/C=N/NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1,0,0.71345973,2025 -31215,COc1ccc(Oc2c(Cl)cnn(-c3ccc(F)cc3)c2=O)cc1,0,0.5601322,4810 -31220,O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1,0,0.9427989,12 -31227,O=c1c(Cc2ccc(F)cc2)c(O)ccn1C1CCCCC1,0,0.2442031,15716 -31229,Cc1nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2o1,0,0.5037802,6101 -31250,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(Oc2ncccn2)c1,0,0.5170939,5762 -31261,COc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1,1,0.67408645,2630 -31293,CCOC(=O)C1=NOC(CNC(=O)C2=NOC(CNC(=O)c3c(-c4ccccc4Cl)noc3C)C2)C1,0,0.2670897,14424 -31313,Cc1cc(C)n2nc(/C(C#N)=C/c3ccccc3)c(C#N)c2n1,0,0.617235,3657 -31314,COc1cc2nc(=S)n(Cc3cccs3)c(N)c2cc1OC,0,0.5904309,4173 -31316,FC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1,0,0.8326023,517 -31324,c1ccc(CCSc2nccn2-c2ccccc2)cc1,0,0.23002413,16606 -31334,CN1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1,0,0.29418692,13048 -31376,O=C1C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1ccccc1F,0,0.20001076,18602 -31378,COC(=O)CC(NS(=O)(=O)c1cccs1)c1cccc2ccccc12,0,0.2972032,12919 -31397,Cc1ccc(C(=O)n2cc(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1,0,0.28235596,13614 -31422,Cc1ccc(Cn2c(NS(=O)(=O)c3ccccc3)nc3ccccc32)cc1,0,0.6179639,3641 -31437,COc1ccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)cc1,0,0.8696024,250 -31444,COc1ccc(COC(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.19087085,19235 -31448,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1,0,0.135028,23552 -31450,COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1,0,0.80186504,826 -31461,Cc1ccc(S(=O)(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23166625,16513 -31465,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccccc1,0,0.107050605,25661 -31535,O=c1cc(N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n[nH]1,0,0.6732524,2643 -31543,COC(=O)c1sccc1-c1ccc(C(=O)Nc2ccccc2)o1,0,0.38019508,9563 -31576,NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1,0,0.12272352,24473 -31640,COC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1,0,0.20248689,18424 -31646,C=CCSC1=Nc2sccc2C2=NC(=O)CN12,0,0.22277768,17057 -31649,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1,0,0.14549789,22717 -31661,Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,0,0.5055539,6057 -31702,CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3cccc4ccccc34)n2)cc1)c1ccccn1,0,0.48138958,6603 -31706,COc1ccc(-c2nc3ccc(N4CCCC4)cc3c(=O)[nH]2)cc1OC,1,0.5465842,5092 -31708,CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C2CCCN32)CC1,0,0.1723807,20621 -31710,O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12,0,0.18436204,19726 -31727,Cc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1,1,0.29977095,12815 -31738,COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.15683739,21823 -31765,Cc1ccc(S(=O)CCCS(=O)c2ccc(C)cc2)cc1,0,0.5040506,6085 -31787,O=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1,0,0.25497788,15071 -31795,c1ccc(Oc2ccc(-c3ccnc4nc(N5CCN(c6ccccc6)CC5)nn34)cc2)cc1,0,0.3716077,9900 -31797,N#Cc1c(-n2ccnc2)cccc1-n1ccnc1,0,0.16448519,21250 -31801,Cc1cc(C)c2c(n1)sc1c(=O)[nH]c(SCc3ccccc3)nc12,0,0.6688795,2714 -31834,CSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O,0,0.510358,5932 -31839,Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)cc1,0,0.62100995,3579 -31869,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ncccn4)CC3)nc2n1,0,0.63560116,3273 -31881,O=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F,0,0.37596098,9739 -31900,N/C(=N\N=C\c1ccnc2ccccc12)SC1CC(=O)N(c2ccc(Br)cc2)C1=O,1,0.536126,5328 -31908,COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.22805814,16745 -31914,O=S(=O)(Cc1cnc(Cl)s1)c1ccccc1,0,0.5463571,5099 -31915,CC(C)Oc1cccc(NC(=O)c2cccn(Cc3ccc4c(c3)OC(F)(F)O4)c2=O)c1,1,0.50315,6117 -31917,Cc1ccc(/C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=N\O)cc1,0,0.6020101,3956 -31923,O=C(Nc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1,0,0.47225505,6813 -31928,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1,0,0.10803715,25599 -31938,COc1ccc(CNCc2ccco2)cc1OCc1ccccc1,0,0.5859575,4278 -31942,CO/N=C(/CS(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl,0,0.6462471,3091 -31947,Cc1ccc2cn[nH]c2c1NC(=S)NC(=O)c1ccccc1,0,0.30842203,12429 -31956,COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC,0,0.7791081,1114 -31962,c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1,0,0.51745796,5750 -31966,Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.54721266,5077 -31994,O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1,0,0.6595548,2876 -32025,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1,0,0.1585269,21684 -32042,O=C(O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F,0,0.26638177,14463 -32062,O=C1c2ccccc2C(=O)N1CCc1csc(-c2ccc(F)cc2)n1,0,0.5780715,4422 -32079,COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.058792993,28569 -32080,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2)cc1,0,0.25547767,15041 -32081,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCCO2,0,0.49440166,6320 -32085,CCOc1ccc(N2C(=O)CS/C2=N/NC(=O)COc2ccc3ccccc3c2)cc1,0,0.51007515,5947 -32087,Nc1ccc(Cc2nc3c(ccc4ccccc43)[nH]2)cc1,0,0.7160012,1977 -32110,Cc1cc(C)c(S(C)(=O)=O)c(S(=O)c2ccc(Cl)cc2)n1,0,0.46197376,7065 -32117,Clc1ccc2oc(-c3cccnc3NCc3ccccc3)nc2c1,1,0.6761443,2597 -32129,COc1ccc(/C=C2\C(=O)N(Cc3ccc(F)cc3)CC(=O)N2Cc2ccccc2)cc1,0,0.646898,3081 -32132,O=C(Nc1ccccc1)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,1,0.5961859,4069 -32134,Cc1ccc(Oc2ncccc2/C=N/OCc2ccc(Cl)cc2Cl)cc1,0,0.83139795,532 -32140,Cc1nnsc1C(=O)NC1CCCCC1,0,0.13991247,23171 -32148,CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C,0,0.5425674,5182 -32159,O=S(=O)(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,0,0.74348867,1550 -32188,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)sc(C(C)=O)c1C,0,0.46705943,6934 -32190,CCc1ccc2nc3sc(C(=O)Nc4nnc(CC)s4)c(N)c3cc2c1,0,0.85924244,307 -32194,Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)C3CC3)s2)cc1,0,0.15923175,21641 -32216,O=C(O/N=C/c1cccc([N+](=O)[O-])c1)C1CC1,0,0.29588968,12980 -32217,CC(C)(C)C(=O)Cn1ncc(NC2CC2)c(Br)c1=O,0,0.34437627,10901 -32230,COC(=O)c1ccc(NC(=O)C2CC2)o1,0,0.1493066,22398 -32231,O=C(Nc1cccn2c(C(F)(F)F)nnc12)C1CC1,0,0.15164301,22223 -32249,COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1,0,0.7808036,1088 -32262,CCOC(=O)c1nnc(-c2cccs2)nc1NC(C)C,0,0.27383533,14042 -32284,Cc1ccc(CNS(=O)(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.512494,5882 -32296,O=C(N/N=C/c1ccc(F)c(F)c1)c1cc2c(s1)-c1ccccc1CC2,0,0.74093866,1583 -32323,CC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O,0,0.40482023,8713 -32333,O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl,1,0.5722002,4555 -32339,O=C1c2ccccc2-c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c21,0,0.63614017,3266 -32348,O=C(O)[C@H]1CCC(=O)N1Cc1ccco1,0,0.16177556,21451 -32382,O=C(Nc1ccc(F)cc1F)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.7190193,1922 -32383,N#CC(c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.39774495,8949 -32388,CC(=O)c1cnc(SCCN2C(=O)c3ccccc3C2=O)nc1C,0,0.18369778,19760 -32390,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1,0,0.6575657,2908 -32432,Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21,0,0.27084062,14192 -32455,CN(C)c1nn(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccccc1,0,0.60948706,3794 -32478,COc1ccc(S(=O)(=O)N(c2onc(C)c2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.44925848,7398 -32492,Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n[nH]1,0,0.40671235,8661 -32542,Nc1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.58639866,4264 -32555,CCn1c(SC)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.30542535,12567 -32560,Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1,0,0.56418127,4711 -32573,Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21,0,0.5463858,5098 -32574,O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1,0,0.12901309,24005 -32590,Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.24277945,15805 -32614,COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC,0,0.61492026,3696 -32615,Cn1c2ccccc2c2cc(C(=O)N3CCN(CCO)CC3)sc21,0,0.37161955,9899 -32630,CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21,0,0.19872232,18678 -32660,O=C1CSC(c2ccccc2)N1c1nc(-c2ccc(Cl)cc2Cl)cs1,0,0.50123173,6160 -32691,Cc1ccc(-n2nc(C(=O)N/N=C/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1C,0,0.71445465,2010 -32694,C(=N/c1ncnc2sccc12)\NOCc1ccccc1,0,0.4727647,6797 -32721,Cc1ccc(CSC2=Nc3sccc3C3=NC(=O)CN23)cc1,0,0.44474596,7528 -32725,O=C(Nc1cccc2[nH]ncc12)c1ccc(F)cc1,0,0.3891787,9258 -32730,Cc1ncc(C[n+]2csc(CCOC(=O)CC3C4CC5CC(C4)CC3C5)c2C)c(N)n1,0,0.3477767,10773 -32735,O=C(NNC(=O)c1cccc2ccccc12)c1ccco1,0,0.23534925,16289 -32737,N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2,0,0.6605811,2860 -32738,C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1ccncc1,0,0.5799761,4386 -32757,CCCCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1[N+](=O)[O-],0,0.62909055,3412 -32761,C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2,0,0.6353438,3281 -32763,CC(/C=C/C=C/c1ccccc1)=N/NC(=O)CNc1ccc(C)cc1,0,0.6032277,3924 -32777,O=C(/C=C/c1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,1,0.9256824,36 -32779,O=C(NNC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1,0,0.05371016,28749 -32788,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc2ccccc12,0,0.45562488,7228 -32796,CC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1,0,0.38630205,9374 -32797,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1,0,0.7136881,2022 -32801,O=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCCC4)N32)cc1,0,0.5293012,5471 -32806,Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1,0,0.4718662,6824 -32807,C(=N/Nc1nc2ccccc2s1)\c1ccco1,0,0.6072809,3835 -32825,C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1,0,0.40972307,8542 -32838,C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)OCO2,0,0.7906593,964 -32857,CN1CCCC1CCNC1C2CC3CC(C2)CC1C3,0,0.3047723,12594 -32879,CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2n2ccccc12,1,0.8424836,439 -32933,O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1,0,0.6322797,3346 -32960,O=C(/C=C/c1cccc2ccccc12)NCCC1=CCCCC1,0,0.25307164,15193 -32961,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1,1,0.35787484,10407 -32975,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1cccc2ccccc12,0,0.31916708,11966 -32977,O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1,0,0.12004681,24641 -32979,O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCN(c2ccccc2)CC1,1,0.77028155,1196 -32990,O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1,0,0.6229096,3544 -33007,Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1,0,0.8745187,225 -33032,O=C(COc1cccc2ccccc12)NNC(=O)c1cccs1,0,0.20440939,18303 -33039,O=C(NNc1nc2ccccc2s1)C1CC1,0,0.21544266,17533 -33050,O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1,0,0.5282514,5495 -33052,O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1,0,0.7622476,1291 -33071,CC1=C(/C=C/c2ccccc2)CCN(C)C1,0,0.514259,5843 -33072,O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1,0,0.33157867,11407 -33108,O=C(Nc1ccccc1)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16724543,21034 -33117,CC(CNC(=O)C(=O)NC(C)CCc1ccccc1)Cc1ccccc1,0,0.23630615,16226 -33118,CCc1cccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)Nc3ccc(F)cc3)n2)c1,0,0.47322834,6795 -33120,CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)n1,0,0.74628973,1498 -33121,CCC(=O)c1ccc(OCC(O)CN(CCc2ccccc2)Cc2ccccc2)cc1,0,0.5049029,6073 -33124,O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(Cl)cc1,0,0.39456603,9056 -33125,Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12,0,0.22366062,17004 -33130,COc1ccc([N+](=O)[O-])cc1COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,1,0.6510948,3002 -33133,O=C(Cc1nc(=O)c2ccccc2s1)Nc1ccccc1,0,0.34978652,10705 -33160,CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C1,0,0.6618315,2838 -33163,Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1,0,0.68920445,2379 -33175,Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1,0,0.60372967,3908 -33199,O=c1[nH]c2cc(Cl)ccc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.54960525,5029 -33213,O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2cc3ccccc3cc2O1,0,0.84823036,394 -33217,O=C(Nc1nccc(-c2cccs2)n1)c1cccs1,0,0.3774698,9675 -33256,COc1ccc(OCCNC(=S)Nc2cccc3ccccc23)cc1,0,0.49208093,6363 -33258,O=C1CC(c2ccccc2)CC(O)=C1C=NC1CCCCCC1,0,0.46461838,6995 -33265,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21,1,0.31998697,11933 -33269,O=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2,0,0.3121002,12289 -33274,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1,0,0.105766036,25753 -33281,CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C,1,0.5914884,4158 -33312,COc1ccc(O/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.3453682,10867 -33317,O=C1CC(c2ccccc2)CC(O)=C1C=NC1CCCC1,0,0.4625928,7053 -33329,COc1cc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)cc2)nc(OC)n1,0,0.2697137,14265 -33345,Cc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1C,0,0.528639,5488 -33376,O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C/c1cccs1,0,0.8392297,465 -33389,S=C(NCc1ccccc1)NCC1COc2ccccc2O1,0,0.3022437,12702 -33391,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12,0,0.13361013,23660 -33392,CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccccc1,0,0.56679654,4650 -33417,C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccncc1,0,0.118587576,24752 -33423,O=C(COc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21,0,0.804627,790 -33429,Oc1[nH]c2ccccc2c1/C=N/N1CCCCC1,0,0.26251873,14661 -33435,CN1CCC(=NNC(=O)C(=O)NCc2ccccc2)CC1,0,0.15124808,22248 -33465,S=C(Nc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.62682724,3464 -33476,O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])s1,1,0.6707393,2684 -33481,CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1,0,0.67559516,2600 -33482,COc1ccc(NC2(c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1,0,0.7465411,1494 -33490,S=C(NCCc1ccccc1)NC1CCCCCC1,0,0.25747925,14936 -33503,O=C(/C=C/c1cccs1)Nc1nc(-c2ccccc2)cs1,0,0.73127234,1742 -33507,CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)sc2c1CCCC2,1,0.31111258,12329 -33508,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O,0,0.8363631,484 -33517,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCc1ccco1,0,0.6454434,3112 -33546,Cc1nnsc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.30713642,12482 -33548,Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1,0,0.7685766,1220 -33549,O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1,0,0.6778239,2571 -33551,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.3034373,12648 -33561,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NC1CCCCC1,0,0.30694398,12494 -33580,Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12,0,0.6328319,3331 -33585,O=C(/C=C/c1ccccc1)NNC(=O)c1cccnc1,0,0.17568727,20334 -33589,COc1cc(OC)c(OC)cc1C=NCC1(c2ccccc2)CCCC1,0,0.57605815,4477 -33598,O=C(CSCC(=O)c1ccccc1)Nc1ccccc1Cl,0,0.27066857,14206 -33600,CC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O,0,0.3446005,10891 -33606,COc1ccc(C(c2c(O)cc(C)oc2=O)c2c(O)cc(C)oc2=O)cc1,0,0.5866076,4257 -33609,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.7732346,1171 -33613,N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1,0,0.82916456,559 -33615,CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C,0,0.64651096,3086 -33616,O=C(NCCCN1CCOCC1)C(Sc1ccccc1)c1ccccc1,0,0.288292,13328 -33627,Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1,0,0.43706584,7715 -33630,CC(/C=C/c1ccco1)=N\NC(=O)c1cc(C)[nH]n1,0,0.46573845,6966 -33640,Cc1ccn2c(C(=O)N/N=C\c3cccs3)c(C)nc2c1,0,0.5359975,5332 -33661,COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C,1,0.6518496,2991 -33673,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2,0,0.56166244,4755 -33689,Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(C)c1,1,0.8539589,347 -33694,CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1,0,0.22154883,17134 -33704,C=CCc1cccc2cc(C(=O)NC3=C(C#N)CCC3)c(=O)oc12,0,0.6740126,2632 -33710,O=C(NC(=S)Nc1ccc(Cl)cn1)C(c1ccccc1)c1ccccc1,1,0.43735278,7708 -33729,CCC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.40925545,8564 -33733,COc1ccccc1/C=C1\S/C(=N/NC(=O)c2cccc(Br)c2)NC1=O,1,0.83159465,529 -33747,Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)cc1,1,0.8206205,638 -33753,Cc1ncsc1CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.38211277,9502 -33754,c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1,0,0.7232317,1860 -33759,C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1,0,0.31590906,12116 -33776,Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.16463962,21236 -33786,C/C(=C/Cc1c(O)cc2oc(C)cc(=O)c2c1O)COC1OC(CO)C(O)C(O)C1O,0,0.3484879,10752 -33797,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1OC,0,0.18021634,20013 -33798,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2,0,0.7850579,1035 -33812,COc1ccc(CCNC(=O)N2c3ccccc3Sc3ccccc32)cc1,1,0.7912472,955 -33835,Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)n[nH]1,0,0.37130228,9911 -33838,CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,0,0.4974228,6251 -33842,O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1,1,0.3021188,12710 -33845,O=C(NC(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccccc1,0,0.40781984,8623 -33862,O=C(Nc1ccc2ccccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br,0,0.54605895,5107 -33867,O=C1C2(CCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2,0,0.549726,5024 -33881,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.20673886,18137 -33882,COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F,0,0.68094194,2521 -33888,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)cc2)no1,0,0.6869426,2429 -33902,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.22883311,16693 -33908,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc3ccccc3oc2=O)n1,0,0.37997717,9573 -33909,Nc1nc(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2,0,0.6245037,3520 -33910,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccnc1,0,0.31375244,12210 -33923,O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.31763127,12034 -33925,O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.4043693,8725 -33930,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.46065181,7089 -33931,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1C,0,0.67781734,2572 -33934,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,1,0.18614994,19582 -33935,Cc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1,0,0.6384588,3230 -33946,O=C(C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O)N1CCCCC1,0,0.048391484,28888 -33959,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.2621953,14682 -33964,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c(C)c1,0,0.5220634,5632 -33971,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1,0,0.5040504,6086 -33987,CN1CCCCC1=NCCCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.20246153,18426 -33988,Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1,0,0.8815169,184 -33991,O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccc(F)cc1,1,0.62648803,3471 -34001,Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21,0,0.7523163,1422 -34005,COc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.39222303,9135 -34007,Cc1ccc(C(=O)COC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.17017849,20780 -34010,O=C(COc1cccc2ccccc12)NNC(=O)C1CCCO1,0,0.1522835,22176 -34012,O=C(Nc1cccc2ccccc12)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],0,0.37661457,9701 -34024,CCOC(=O)C(Cc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)cc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.46806592,6914 -34033,CCc1nc(-n2[nH]c(=O)c3ccccc3c2=O)c2c3c(sc2n1)CCCC3,0,0.52673155,5533 -34042,O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1,0,0.17674167,20256 -34053,Cc1ccnc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1,0,0.65980977,2871 -34058,S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1,0,0.17964491,20060 -34059,O=C(NNC(=O)C1CCCCC1)c1cnccn1,0,0.06131438,28471 -34070,Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccco1,0,0.8685215,255 -34103,Nc1ncnc(N(c2ccccc2)C2CCCCC2)c1[N+](=O)[O-],0,0.30640724,12526 -34105,Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C,0,0.56495583,4694 -34110,N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.34274215,10961 -34125,COc1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F,1,0.7342562,1694 -34127,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nnc(-c2ccccc2)s1,0,0.8485437,393 -34132,CNC(=O)N(O)C1N(NC(=O)Nc2ccccc2)C(=S)SC1(C)C,0,0.11122192,25349 -34141,CC1OC(Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)C(O)C(O)C1O,0,0.44947785,7384 -34142,CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)cc1,0,0.8071309,766 -34143,COc1ccccc1CCNCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.31738687,12047 -34152,CC1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1,0,0.59838104,4030 -34154,Cc1cccc(NC(=O)c2ccc(N(C)C3CCCCC3)c([N+](=O)[O-])c2)n1,0,0.20953794,17917 -34156,O=P(Cc1cccc[n+]1[O-])(c1ccccc1)c1ccccc1,0,0.34438935,10900 -34159,CN(c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCCCC1,0,0.076957986,27719 -34160,O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-],0,0.14629823,22653 -34174,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.255148,15059 -34176,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccnc1,0,0.7875498,1001 -34181,CCOc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1,0,0.8244907,606 -34182,Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.46303603,7040 -34186,CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2,0,0.22300771,17040 -34219,O=C(Nc1ccc(OC(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1)c1ccccc1,1,0.8143983,703 -34239,CC1CCN(S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1,0,0.5723689,4552 -34258,O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.66754377,2741 -34266,Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2s1,0,0.7851287,1034 -34267,O=C(NCCOc1cccc(Oc2ccccc2)c1)c1cc(-n2cnnc2)ccc1Cl,0,0.5141625,5849 -34271,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.47889882,6657 -34275,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1,0,0.5496895,5025 -34290,Cc1ccc(S(=O)(=O)NC(=O)CSc2nc3ccccc3s2)cc1,0,0.3745082,9797 -34311,COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1,1,0.93314004,24 -34315,Cc1coc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc12,0,0.70764333,2091 -34324,Cc1cc2ccccc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.85615695,334 -34325,O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.21702108,17430 -34332,CCCCC1(Cc2ccccc2[N+](=O)[O-])C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.49054375,6391 -34340,COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1,0,0.4839048,6540 -34343,COc1ccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)cc1,0,0.52588034,5552 -34346,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12,0,0.54314876,5169 -34348,Cc1cc(C)c(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1[N+](=O)[O-],0,0.26666662,14443 -34354,COCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCCC2,0,0.6997592,2222 -34356,COc1ccc(NC(=S)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.15994978,21579 -34367,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1,1,0.91110575,73 -34369,Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1,1,0.3448171,10883 -34381,COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3,0,0.5659443,4670 -34382,O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.5322547,5414 -34389,Cc1ccc(C(=O)COC(=O)CSc2cccc3cccnc23)c(C)c1,0,0.4777534,6685 -34413,Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(-n2nc3ccccc3n2)c1,0,0.7135909,2023 -34417,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1cccs1,0,0.28660724,13405 -34419,Cc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1,0,0.31785145,12020 -34422,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc21,0,0.47058433,6850 -34436,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1,0,0.5856362,4285 -34440,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1,0,0.58236045,4351 -34450,N#Cc1c(/N=C/C=C/c2ccccc2)sc2c1CCCC2,0,0.8151564,690 -34475,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1c2ccccc2Sc2ccccc21,0,0.5165562,5771 -34478,COc1ccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)cc1,0,0.3983288,8930 -34479,O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1,0,0.4360893,7747 -34483,O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.51943946,5699 -34499,Cc1[nH]c(=O)c(C(=O)/C=C/c2ccccc2F)c2c1CCCC2,1,0.9031619,94 -34500,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(CC(C)C)N3)cc1,0,0.386842,9350 -34504,Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)o2)cc1,0,0.63925856,3215 -34511,O=C1OC(OC2CCCCC2)(c2ccccc2)c2ccccc21,0,0.4795291,6640 -34515,Cc1cc(Nc2cccc(F)c2)n2c(n1)nc1ccccc12,0,0.64818037,3052 -34528,Cc1sc2ncnc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1C,1,0.6781879,2565 -34542,CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1,0,0.10956725,25477 -34562,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1cccs1,0,0.2702627,14231 -34575,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)c2ccccc2n1,0,0.38734213,9331 -34586,S=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.3874577,9329 -34610,Cc1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc12,0,0.64788073,3061 -34619,Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1,0,0.65142024,2997 -34629,C/C(=N/NC(=O)c1ccccc1O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.20582995,18195 -34632,c1ccc(-c2ccc(Oc3cc(N4CCOCC4)nc(-c4ccccc4)n3)cc2)cc1,0,0.7844102,1047 -34647,CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1,0,0.8243654,608 -34658,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccco3)s2)cc1,0,0.68511623,2457 -34663,Cc1coc2c1c(C)cc1oc(=O)c(Cc3ccccc3)c(C)c12,0,0.66007155,2867 -34668,O=C(CCCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15886629,21663 -34693,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1,1,0.527329,5522 -34703,COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1,0,0.590773,4169 -34710,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1,0,0.33862594,11137 -34739,Oc1c(N=Nc2ccccn2)ccc2ccccc12,1,0.44712225,7457 -34740,O=C(Cn1nnc2ccccc21)N/N=C\C=C\c1ccccc1,0,0.27894986,13783 -34752,c1ccc2c(C[n+]3csc4ccccc43)cccc2c1,0,0.6552638,2944 -34772,O=C1C(=O)N(CNc2ccccn2)c2ccccc21,1,0.3676331,10043 -34780,N#C/C(=C\c1cccc2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N,0,0.72312075,1861 -34787,CN(C)/C=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1,0,0.57146484,4572 -34793,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccnc1,0,0.3370858,11197 -34795,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1cccc2ccccc12,0,0.45175296,7326 -34796,CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1,0,0.6865201,2438 -34812,CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C,0,0.48545128,6508 -34833,O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccccc2)cc1)Nc1cccc2ccccc12,0,0.24394661,15732 -34834,CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1cccs1,0,0.6182727,3630 -34836,O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1,1,0.7676733,1233 -34846,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S,0,0.24066429,15944 -34847,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.6452209,3117 -34880,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C2CC2)[nH]n1,0,0.429016,7959 -34881,COc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O,1,0.6659667,2770 -34885,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.9164107,62 -34887,CCc1ccccc1N1C(=O)c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C1=O,0,0.65187925,2990 -34890,O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12,0,0.15154162,22228 -34929,C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21,0,0.509229,5968 -34935,CCc1ccc(C(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1,0,0.5620684,4751 -34936,Cc1ccccc1-c1nc2sc(-c3ccccc3)cc2c(=O)o1,0,0.85364854,349 -34941,CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,1,0.3890024,9266 -34943,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1,0,0.35969505,10329 -34944,O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.7917467,947 -34953,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])n1,0,0.47052336,6854 -34959,O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.5667665,4652 -34964,O=C(CSCc1ccccc1Cl)NNC(=O)c1ccccc1,0,0.13143899,23815 -34968,O=C(N=NC(=O)c1ccc2c(O)n(C3CCCCC3)c(O)c2c1)c1cccnc1,0,0.3457425,10852 -34969,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)c1cccs1,0,0.73400867,1695 -34970,O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.3151676,12154 -34972,O=C1Nc2ccc(F)cc2C12SCCS2,0,0.20677,18130 -34990,CCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1,0,0.5862386,4270 -34992,O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1,0,0.44982922,7370 -34997,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1,0,0.19186726,19156 -35003,COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1,0,0.46066943,7088 -35007,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.25738764,14941 -35013,O=C(NCC1CCCO1)c1ccccc1NC(=O)c1cccc2ccccc12,0,0.21564168,17516 -35029,O=C(Nc1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccccc1,0,0.37531492,9765 -35043,O=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.27084443,14191 -35049,CC1(C(=O)c2ccccc2)C2c3c(ccc4ccccc34)OC(=O)C21C(=O)N1CCOCC1,0,0.1921516,19128 -35081,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.38001898,9570 -35092,O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc2ccccc2c1,0,0.6750707,2609 -35097,O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12,0,0.20724064,18090 -35108,CCC1(C(=O)c2ccccc2)C2c3cc(Br)ccc3OC(=O)C21C(=O)N1CCOCC1,0,0.123657264,24396 -35111,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.12720706,24124 -35112,c1ccc(-c2nc(-n3nc4ccccc4n3)nc3ccccc23)cc1,0,0.8489352,392 -35115,Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.2874765,13367 -35121,O=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1,0,0.43415675,7799 -35126,CC1=NN(c2ccccc2)C(=O)/C1=C\N1CC(C)OC(C)C1,0,0.4658524,6963 -35127,O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1,0,0.7041604,2153 -35129,Cc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3CC=CCC3C2=O)cc1,0,0.34448618,10894 -35135,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCC1=CCCCC1,0,0.095549546,26523 -35155,COc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12,0,0.21482638,17575 -35157,Fc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1,0,0.57491654,4496 -35174,Cc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C,0,0.3397507,11092 -35179,CCCCC(CC)C1OCC(CN2CCCC2)O1,0,0.2640755,14569 -35180,Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1,0,0.791718,948 -35183,Cc1ccccc1CNC(=O)c1ccc(CSCc2ccccc2)cc1,0,0.3877258,9317 -35194,COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12,0,0.7510033,1440 -35196,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)o1,0,0.88790345,160 -35209,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1,0,0.32383078,11745 -35210,O=C(CSc1cccs1)Nc1ccc2ccccc2c1,0,0.43310598,7832 -35215,O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2cc3ccccc3cc2O1,0,0.847929,398 -35218,Cc1cc(C(=O)N=Nc2c(O)n(C(C)C)c3ccccc23)n[nH]1,0,0.41418114,8400 -35225,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,0,0.11604847,24969 -35244,N/C(=N\OC(=O)CCC1CCCCC1)c1cccnc1,0,0.25722435,14949 -35254,CC1=C/C(=N\OC(=O)/C=C/c2ccccc2)C(C)=CC1=O,0,0.49649814,6267 -35260,O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.33477804,11293 -35271,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1,0,0.57194346,4559 -35272,COc1cc2c(cc1OC)C1=C(C#N)CCC(=NC(=O)c3ccc(Cl)cc3)N1CC2,0,0.8046208,791 -35275,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.33199257,11389 -35282,COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1,0,0.78463644,1043 -35284,Cc1cc(C(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)n[nH]1,0,0.35786784,10408 -35298,N/C(=N\OC(=O)CCC1CCCCC1)c1ccccn1,0,0.27564266,13956 -35300,COc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1,0,0.5022368,6136 -35306,N/C(=N/OCC(=O)Nc1cccc2ccccc12)c1nonc1N,0,0.17422324,20467 -35314,COc1ccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1,0,0.7176539,1953 -35320,CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S,0,0.2198326,17240 -35353,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,0,0.22911099,16673 -35356,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCCC1,0,0.16736466,21013 -35366,O=C(Nc1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.31086546,12340 -35370,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,0,0.13780147,23332 -35374,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.19456711,18968 -35388,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.50668925,6024 -35389,CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1,0,0.3733941,9840 -35397,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.56902945,4617 -35399,CCN1C(=O)C2C(C1=O)N1C(c3cccs3)C3C(=O)N(CC)C(=O)C3N1C2c1cccs1,0,0.15498899,21970 -35400,O=C1CC(c2ccccc2)CC(O)=C1C=NC1CCCCC1,0,0.46461838,6996 -35450,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1,0,0.14094406,23091 -35462,O=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCC(Cc2ccccc2)CC1,0,0.37308517,9850 -35465,COc1ccc(CO/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.20374866,18346 -35472,O=C(NC(c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1Cl,1,0.7824953,1066 -35473,O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1,1,0.86753464,260 -35481,Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,0,0.65638006,2932 -35490,O=C(CCSc1ccc(Cl)cc1)N1CCCCCC1,0,0.20275302,18402 -35498,O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCN1CCOCC1,0,0.098779246,26290 -35507,O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc2cccnc12,0,0.7315889,1738 -35510,Cc1cccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(N3CCOCC3)nc12,0,0.759887,1327 -35512,O=C(C1CC1)N(CCN(Cc1ccccc1)C(=O)C1CC1)Cc1ccccc1,0,0.24494557,15682 -35517,CC1C/C(=N/N2C(=O)CSC2=S)CC(C)(C)C1,0,0.21362261,17647 -35519,O=C(NN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.17478843,20410 -35525,O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)C(c2ccncc2)N1,0,0.5787903,4408 -35548,CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1,0,0.2813089,13675 -35562,O=C(/C=C/c1ccccc1)Nc1ncn[nH]1,0,0.35418585,10540 -35583,CN1C(=O)/C(=N\OC(=O)c2cccc3ccccc23)c2ccccc21,0,0.5799193,4388 -35597,O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1,0,0.31279776,12251 -35616,CC(=O)Oc1ccc(OC(C)=O)c(SCCCCC[NH+]2CCOCC2)c1,1,0.5514247,4983 -35625,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nnc2ccccc21,0,0.63588727,3270 -35636,O=[N+]([O-])c1ccc(N2CCCCCC2)c(S(=O)(=O)N2CCCCC2)c1,0,0.2825521,13599 -35643,S=C(Nc1cccc2ccccc12)NN1CCOCC1,0,0.25651252,14993 -35652,COc1ccc(S(=O)(=O)NN=C2CCCC2)cc1,0,0.2300378,16603 -35660,O=C(NNC(=S)NCc1ccco1)c1ccc(Cl)s1,0,0.2813336,13673 -35666,Cc1nc(-c2cccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2)cs1,0,0.760183,1320 -35676,O=C(NNc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,0,0.38520357,9402 -35679,Cc1ccc(S(=O)(=O)c2nc(NCc3ccc4c(c3)OCO4)sc2Cl)cc1,0,0.4332676,7825 -35685,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCCc1ccccc1,0,0.19661182,18816 -35687,C=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2,0,0.519567,5696 -35695,S=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.25385872,15139 -35698,CCOc1ccccc1C(=O)N/N=C/c1cccc2cccnc12,0,0.7886685,984 -35702,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1,0,0.30150968,12733 -35710,O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc2ccccc2c1,0,0.5609314,4789 -35720,CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.41677848,8325 -35723,CCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(N4CCCC4)cc3)ccc12,0,0.27518672,13978 -35730,Cn1cccc1/C=N/NC(=O)Cn1cnc2ccccc21,0,0.12331401,24423 -35745,COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC,0,0.8252514,598 -35756,O=C(NCCN1CCOCC1)N1c2ccccc2Sc2ccccc21,0,0.34017673,11077 -35767,CCCCc1nc(SCC(=O)Nc2ncccn2)n[nH]1,0,0.18092616,19962 -35770,Cc1ccc(C23OC(=O)C(C)(C)C2OC(=O)C3(C)C)cc1,0,0.22381209,16996 -35774,O=C(N/N=C\c1ccccn1)C1COc2cc3ccccc3cc2O1,0,0.6288524,3418 -35784,Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1,0,0.5670586,4647 -35794,Cc1ccc(/C=N\NC(=O)C2COc3cc4ccccc4cc3O2)o1,0,0.7274892,1793 -35799,Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.6731094,2647 -35806,O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1,0,0.35077345,10663 -35810,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,0,0.06607224,28264 -35827,O=C(CSc1ccc(/C=N/NC(=O)c2cccc(F)c2)o1)Nc1ccccc1,0,0.40371662,8744 -35854,Cc1ccc(C(=O)NNC(=S)Nc2cccc3ccccc23)s1,0,0.40560612,8698 -35873,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.7238254,1846 -35908,O=C(N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCC1,0,0.5306033,5452 -35912,CC(=O)N(C1=C(O)c2ccccc2C(=O)C1=O)C1CCCCC1,0,0.30696967,12490 -35926,O=C(N/N=C/c1cccs1)c1cccc2cc[nH]c12,0,0.5900041,4187 -35941,O=C1c2ccccc2C(=O)N1CCc1csc(NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1,0,0.4195326,8242 -35943,CC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1,0,0.5480178,5062 -35944,Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C,0,0.69072276,2350 -35945,Cc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1,1,0.75989217,1326 -35949,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CSc1ccccn1,0,0.6667229,2760 -35957,Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12,0,0.648979,3035 -35963,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl,0,0.7916074,951 -35972,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1,0,0.46741015,6927 -36009,Fc1cccc(Cl)c1Cc1noc(/C=C/c2ccccc2)n1,0,0.69330275,2311 -36011,COc1ccc(N=Cc2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1,0,0.6386732,3226 -36023,COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1,0,0.6950757,2294 -36066,CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2C1c1cccs1,0,0.38273954,9476 -36070,O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2cccs2)c1,0,0.5368574,5312 -36096,O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1,1,0.40856263,8593 -36112,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1,0,0.7546883,1397 -36114,Cc1ccc2occ(/C=C/C(=O)c3ccccc3O)c(=O)c2c1,0,0.87272763,233 -36126,CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1,0,0.3769828,9689 -36130,Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C,0,0.51743734,5752 -36144,CC1CC(C)CN(c2ccc(-n3cnnn3)cc2[N+](=O)[O-])C1,0,0.23332581,16408 -36148,Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1,0,0.48509353,6513 -36156,Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.6520986,2989 -36158,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCc2ccccc2)C1=S,0,0.19268374,19098 -36164,CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12,0,0.4634311,7025 -36168,Cc1cccc2sc(NC(=O)C3c4ccccc4Oc4ccccc43)nc12,1,0.89590967,122 -36176,Brc1ccc2ncnc(Nc3cccc4ccccc34)c2c1,0,0.75910085,1336 -36186,O=C(ON=C1CCSCC1)c1ccccc1,0,0.26017553,14790 -36189,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1,0,0.6542751,2955 -36195,O=C(NNC(=O)C1CCCCC1)C(=O)NC1CCCCC1,0,0.060848407,28490 -36196,Cc1nc2cc(Nc3nnc(-c4ccccc4)c4ccccc34)ccc2n1C,0,0.44602776,7489 -36211,O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21,1,0.80409974,796 -36214,Cc1ccc(SCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.10909305,25520 -36242,Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C,1,0.05108226,28831 -36243,CS(=O)(=O)N(CC(=O)N/N=C/c1cccc2c1OCCO2)c1ccccc1Br,0,0.39310294,9108 -36255,O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)c2ccccc2C1=O,0,0.11966949,24669 -36258,COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1,0,0.26031953,14781 -36272,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1,0,0.30282617,12671 -36280,O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.5259519,5551 -36289,O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1,0,0.28400826,13520 -36292,Cc1cc(/C=N/NC(=O)C(=O)N2CCCC2)c(C)n1-c1cccc(Br)c1,0,0.5062454,6043 -36294,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)n1C,0,0.6095698,3792 -36296,O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.4774984,6688 -36306,C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1,0,0.41359898,8421 -36312,Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1,0,0.61355484,3727 -36324,Cc1cc(OCc2ccc([N+](=O)[O-])cc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.54376787,5160 -36327,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,0,0.80951923,746 -36339,Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCC3,1,0.7822742,1067 -36341,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2,0,0.3587665,10366 -36346,COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)N1CCCCC1,0,0.10570247,25761 -36353,O=C(CCSc1ccc(Cl)cc1)NC1CCCCC1,0,0.28793865,13344 -36357,O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1,0,0.33517507,11272 -36372,Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1,1,0.5079654,5997 -36373,Cc1ccc(NC(=O)c2ccc(Nc3ccccc3F)nc2)cc1,0,0.50046873,6184 -36374,Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12,1,0.919285,52 -36377,Cc1nc2ccc(NC(=S)NC3CC3)cc2nc1C,0,0.31840572,11995 -36381,CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCc3cccs3)o2)cc1,0,0.73597056,1666 -36387,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,0,0.1787601,20117 -36403,O=C(NC(=C(Cl)Cl)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.5580777,4858 -36405,O=C(NC1CCCC1)C(c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1,0,0.14264338,22968 -36407,O=C(Nc1ccccc1-c1ccccc1)NC1CC2CCCC(C1)N2CCc1ccccc1,0,0.270501,14219 -36416,C[n+]1ccc(C(=O)N/N=C/c2ccco2)cc1,0,0.22464885,16954 -36418,C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)Cc1cccs1,0,0.15719973,21796 -36429,CCc1nnc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)s1,1,0.5749906,4494 -36430,CC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21,0,0.5766141,4456 -36432,O=C(NCCC(c1ccccc1)c1ccccc1)c1cccs1,0,0.37111336,9920 -36451,CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2,1,0.38253862,9483 -36456,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21,1,0.22152466,17137 -36464,O=C(Cc1cccs1)N(c1ccc(F)cc1)C1(C(=O)NC2CCCCC2)CCCC1,0,0.18979257,19316 -36471,CN1CCS/C1=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O,0,0.7840517,1051 -36476,Cc1cc(C)nc(/N=C(\N)N2CCCCCC2)n1,0,0.06064539,28498 -36493,Cc1cc(=O)oc2cc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)ccc12,0,0.27787513,13837 -36508,O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.73191035,1728 -36511,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2,0,0.58127844,4365 -36539,CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12,0,0.33750743,11180 -36545,Cc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)no1,0,0.12662224,24161 -36551,O=C1C2C(C(=O)N1/N=C/c1ccc(N3CCCCC3)o1)C1C=CC2C12CC2,1,0.34984177,10700 -36582,Cc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1,0,0.120365806,24624 -36588,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1cccs1,0,0.13045417,23877 -36603,CCc1ccc2nc3sc(C(=O)N4CCc5ccccc54)c(N)c3cc2c1,0,0.93553954,21 -36606,O=C(NC(N1CCCCCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,0,0.4373963,7706 -36619,O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1,0,0.24362786,15745 -36620,Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12,0,0.77421594,1164 -36623,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cc[n+](Cc2ccccc2)cc1,0,0.6859132,2444 -36624,Cc1cccc(C=Nc2ccc3c4c(cccc24)CC3)c1O,0,0.7108058,2058 -36638,COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)CC21,0,0.7415553,1569 -36642,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2ccco2)c1,1,0.60637903,3850 -36644,Cc1cccc(C=Nc2ccc3c(c2)oc2ccccc23)c1O,0,0.824529,605 -36665,C(=C/c1nc(N2CCCCCC2)c2ccccc2n1)\c1ccccc1,1,0.8660621,266 -36666,CC1CCN(c2nc(/C=C/c3ccccc3)nc3ccccc23)CC1,1,0.86633337,265 -36671,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1,0,0.84728855,403 -36676,Cc1ccccc1NC(=O)/C(C#N)=C\c1ccsc1,0,0.5364172,5321 -36681,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C1=O,1,0.59134597,4162 -36694,CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=S,0,0.6270878,3458 -36696,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.62581617,3482 -36709,O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc2ccccc2o1,0,0.77916616,1110 -36710,O=C1N=c2ccccc2=C/C1=C\c1c(O)[nH]c(=S)[nH]c1=O,0,0.50294316,6123 -36712,O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1,0,0.64737046,3072 -36717,O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2c(c1)OCO2,1,0.75893193,1337 -36733,O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2nc1Cl,1,0.86579293,267 -36734,O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1,1,0.9007334,104 -36752,Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N\NC(=O)c2ccncc2)cc1,1,0.51480824,5826 -36753,Cc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccs4)C4C(=O)N(c5ccc(C)cc5)C(=O)C4N2C3c2cccs2)cc1,0,0.30673927,12504 -36758,COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1,0,0.22551335,16903 -36764,Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1,0,0.77054244,1191 -36766,Cc1ccc(C2=NN=C(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)SC2)cc1,0,0.4517738,7323 -36767,COc1cc(C(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc2-3)cc(OC)c1OC,0,0.70235914,2185 -36770,COc1ccccc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl,1,0.6144052,3708 -36774,Nc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)s1,0,0.5294173,5468 -36781,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.48006654,6627 -36793,Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-],0,0.54819816,5058 -36805,O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Cl,0,0.37864694,9619 -36806,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21,0,0.44933423,7392 -36807,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,1,0.19829242,18706 -36810,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.904412,93 -36823,Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.40157655,8812 -36838,c1ccc(COc2cccc(CNCc3cccs3)c2)cc1,0,0.4653752,6976 -36853,CCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1,0,0.8029865,811 -36854,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1OC,0,0.09347986,26665 -36858,CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C(C)C)OC2,0,0.72642964,1809 -36859,O=C(Cc1ccc(-c2ccccc2)cc1)NC(c1ccccc1)c1ccccc1,0,0.5901747,4179 -36869,CCCCc1ccc(NC(=S)Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1,1,0.64006805,3202 -36879,Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)NCCc1ccccc1,1,0.71922034,1916 -36888,O=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2,0,0.20721446,18093 -36902,O=C(N/N=C/C=C/c1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.09367665,26652 -36951,Cc1nn2c(CN(C(=O)CN3CCOCC3)c3ccccc3)nnc2c2ccccc12,0,0.11357693,25156 -36956,N=C(CC1CC(=O)NC(=O)C1)C1=C(O)CCCC1=O,0,0.26018897,14789 -36961,O=C(Cc1cccc2ccccc12)N/N=C/C=C/c1cccc([N+](=O)[O-])c1,0,0.33705547,11198 -36972,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCC)cc1,0,0.30607453,12540 -36991,CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O,0,0.30129898,12741 -37000,Cc1nc2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc2nc1C,0,0.5890698,4210 -37008,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.40834358,8604 -37015,Cc1ccc2nc(/C(C#N)=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)[nH]c2c1,0,0.92954785,29 -37016,O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1,0,0.8830438,177 -37017,O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.67537475,2606 -37023,CC1(C)CC(C(=O)NCCC(c2ccccc2)c2ccco2)CCO1,0,0.23898302,16056 -37032,O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1,0,0.43086526,7905 -37036,O=C(Nc1ccc(-c2noc(-c3ccccc3F)n2)cc1)c1cccs1,0,0.34723014,10791 -37041,CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(/N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.5964486,4063 -37042,O=C(COc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)COc3ccccc3)ccc1-2,0,0.58817875,4227 -37045,COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1,0,0.5044756,6077 -37046,O=C(Cn1cncc1-c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12,0,0.3486439,10746 -37048,S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.26875746,14318 -37050,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCCCC1,0,0.12858725,24039 -37051,Cc1cccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1,0,0.4343093,7795 -37052,Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ncccc2o1,0,0.6683324,2726 -37075,CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2,0,0.19368005,19028 -37077,O=C(Cc1ccccc1)Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,0,0.20938082,17931 -37080,O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O,1,0.74008906,1592 -37084,Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,1,0.78750956,1002 -37089,O=C(Nc1ccccc1-c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.63569266,3271 -37097,O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.5847243,4301 -37129,O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1,0,0.6112695,3762 -37134,O=P(OCC1CC1)(c1ccccc1)c1ccccc1,0,0.2774889,13860 -37136,CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1,0,0.4774697,6689 -37153,N=c1ncn(Cc2ccccc2)c2nc(SCCOc3ccccc3)[nH]c12,0,0.77014846,1199 -37155,COc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)c(OC)c1,0,0.21071523,17829 -37159,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCC1,0,0.101234905,26094 -37170,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1,0,0.5281204,5500 -37172,Cc1ccc(/C=N\NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.3544272,10532 -37193,O=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1,0,0.52646977,5541 -37194,O=C1CS/C(=N/N=C2C3CC4CC(C3)CC2C4)N1,0,0.5404094,5233 -37203,N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nc2ccccc2s1,1,0.87110066,244 -37204,Cc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccc3ccccc23)c1C(N)=O,1,0.8110282,736 -37205,Cc1cccc(Nc2nc(N)nc(CC(=O)CSc3ccc(Cl)cc3)n2)c1,0,0.82320285,617 -37207,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.62455004,3518 -37221,CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1,0,0.22903813,16679 -37256,O=[N+]([O-])c1ccc(CN2CCCCCC2)s1,0,0.35997617,10312 -37261,O=C(CC1S/C(=N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)NC1=O)Nc1ccccc1,0,0.77298003,1173 -37274,O=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl,0,0.12762995,24092 -37292,O=C(N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cncc(Br)c1,0,0.66288894,2831 -37295,O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.51630944,5783 -37311,COc1cc(/C=C2/SC(N)=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.712139,2048 -37344,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,0,0.21006386,17874 -37351,Cc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1,0,0.40995672,8534 -37355,CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C,0,0.2535134,15155 -37360,O=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1,0,0.21033384,17860 -37369,O=C(N/N=C/c1cccnc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.058240063,28583 -37371,O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(C/C=C/c2ccccc2)CC1,0,0.79194105,944 -37406,O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.6518159,2992 -37410,CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.36748114,10048 -37427,Cc1cccc(N2C(=O)CCC2=O)n1,0,0.16416651,21279 -37430,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1,0,0.27241647,14116 -37437,S=C(NC1CCCC1)N1CCN(c2ccccn2)CC1,0,0.2024749,18425 -37453,O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1cccs1,0,0.52263635,5619 -37472,CC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3,0,0.42419547,8099 -37476,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.33974844,11093 -37478,COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1,0,0.65963006,2875 -37486,Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N,0,0.20848899,18001 -37527,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1,1,0.2847466,13492 -37546,O=C(Oc1ccc(Cl)c2cccnc12)C12CC3CC(CC(C3)C1)C2,1,0.5637635,4716 -37552,O=C(NCc1ccco1)c1ccc(COc2cccc3ccccc23)cc1,0,0.64548564,3109 -37562,CCOC(=O)C1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,0,0.56291777,4738 -37607,O=C(NC1=Nc2cccc3cccc(c23)N1)c1ccccc1,0,0.5206276,5663 -37619,Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1,1,0.81586665,687 -37631,CCc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1,0,0.61577755,3683 -37637,CN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1,0,0.24308512,15785 -37640,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.078847095,27615 -37648,O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.7527217,1417 -37651,O=C(Nc1ccccc1-c1ccccc1)C1CCCCC1,0,0.41239968,8461 -37660,CCn1cc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCCCC3)cn1,0,0.45774293,7180 -37686,c1ccc(-c2ncc3c(ccc4ccccc43)n2)cc1,0,0.77021456,1198 -37706,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.40334305,8752 -37707,Cc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3Sc3ccccc3)n2)cc1,0,0.7843146,1048 -37731,Cc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(C)cc(=O)oc2c1,0,0.6128947,3737 -37740,CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12,0,0.4148708,8378 -37747,CC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CC(C)C)c(=O)[nH]c2=O)N1,0,0.37825465,9629 -37751,N/C(=N\OC(=O)CCC1CCCC1)c1ccccn1,0,0.27177837,14142 -37752,Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1,0,0.4418848,7600 -37755,c1csc(COc2ccccc2CNC2CCCCC2)c1,0,0.24473645,15690 -37789,O=C(CSc1nnnn1-c1ccccc1)N1N=CCC1c1ccccc1,0,0.16890049,20875 -37793,CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O,0,0.61423475,3710 -37795,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc2ccccc2c1,0,0.16535363,21172 -37831,NC1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)S1,0,0.6776945,2574 -37832,COc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-],0,0.38458094,9423 -37833,O=C(/C=C/c1cccs1)Nc1cccc(NC(=O)/C=C/c2cccs2)n1,1,0.69295835,2316 -37846,O=C(COc1ccccc1)NCC(=O)N/N=C/C=C/c1ccccc1,0,0.18541959,19638 -37847,COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2cccc3ccccc23)c1,0,0.6626442,2833 -37854,COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c1[N+](=O)[O-],0,0.7864145,1018 -37884,COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1OC,0,0.37553313,9756 -37887,O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.20668194,18141 -37889,O=C(CSc1cccs1)Nc1cccc2ccccc12,0,0.3193724,11958 -37891,COc1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1,0,0.5341803,5374 -37895,O=C(c1ccccc1)N1CC[NH+](CC(O)COC2CCCCC2)CC1,0,0.078060746,27655 -37901,Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc(C)n1,0,0.1663398,21099 -37926,O=C(NC1CCCCC1)c1ccccc1-c1ccccc1,0,0.38574663,9384 -37927,Cc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1,1,0.8610488,297 -37930,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1C1CCCCC1,0,0.5744979,4502 -37938,O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.6328318,3332 -37947,O=C1/C(=C\c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCc2ccccc21,0,0.77918816,1109 -37956,FC(F)(F)c1cc(-c2cccs2)nc2cc(-c3ccccc3)nn12,1,0.80709547,767 -37974,CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)NC(=S)N1,1,0.6898661,2369 -37979,N/C(=N\OC(=O)CCC1CCCC1)c1cccnc1,0,0.25352794,15151 -37983,CCC(=O)Nc1cc(C(=O)OCc2ccc(C(=O)Oc3ccccc3)cc2)ccc1C,0,0.43805328,7692 -37991,CCN(Cc1ccccc1)C(=O)C1CCN(CC2CC=CCC2)CC1,0,0.17150755,20677 -38008,O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,1,0.8524658,360 -38037,O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1,0,0.13687143,23409 -38040,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2,0,0.3082768,12434 -38044,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C,0,0.38136283,9522 -38053,NC(=O)CC1Nc2cccc3cccc(c23)NC1=O,0,0.20682809,18127 -38054,Cc1ccc(-c2csc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n2)cc1,1,0.79740244,877 -38055,O=C(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCC1,0,0.2829786,13576 -38060,N#Cc1c(-c2ccccc2)nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c1=O,0,0.40666187,8666 -38069,CC1=C(C(=O)Nc2ccccc2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.43479908,7780 -38077,O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.74142456,1570 -38088,O=C(Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1)c1ccco1,0,0.41138518,8496 -38094,CCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,0,0.548478,5052 -38132,Oc1ccc2ccccc2c1/C=N/Nc1cccc2cccnc12,0,0.8858081,169 -38138,CC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccc(Cl)cc1,0,0.883559,174 -38140,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.343755,10925 -38143,O=C(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.11553042,25005 -38162,O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.8438231,430 -38164,O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.5688074,4622 -38174,O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nc2ccccc2s1,0,0.8797868,194 -38182,O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN1CCOCC1,0,0.098065935,26345 -38185,CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1,1,0.43663272,7726 -38218,O=C(NC1CCCCCCC1)c1ccccc1-c1ccccc1,0,0.37734634,9680 -38225,COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.2773766,13866 -38227,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc21,0,0.44936338,7390 -38231,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1,0,0.5991203,4012 -38255,O=C(NNC(=O)c1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2,0,0.065583825,28289 -38275,O=C1CC(N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1,0,0.28076574,13696 -38282,Cc1ncc(CO)c(/C=N/N=C/c2ccccc2O)c1O,0,0.6708111,2683 -38298,COc1ccc(C(=O)NC2CC(C)(C)Cc3occc32)cc1,0,0.21014903,17871 -38319,S=C(Nc1cccnc1)NC1CCCC1,0,0.17524563,20372 -38327,O=C(CCC1CCCC1)Nc1ccccc1-c1ccccc1,0,0.42894232,7966 -38335,CCC(=O)Nc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1,0,0.3643939,10141 -38348,O=C(NC1CCCC1)c1ccccc1-c1ccccc1,0,0.36100072,10275 -38360,CN(C)c1ccc(Sc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1,0,0.79014814,969 -38374,COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2,1,0.8048431,787 -38380,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1,0,0.21778017,17377 -38384,Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,0,0.16993012,20793 -38388,COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1,0,0.55654144,4891 -38402,CCC(c1nc2ccccc2c(=O)n1-c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O,0,0.63408566,3311 -38403,O=C(CSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.43462434,7786 -38409,Oc1ccccc1/C=N/Nc1ccnc(SCc2ccccc2)n1,0,0.7284618,1780 -38415,COc1cc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC,0,0.30656257,12513 -38418,O=C(CCCC(=O)N/N=C\c1ccccn1)N/N=C\c1ccccn1,0,0.39317498,9106 -38430,Cc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1,0,0.7499147,1454 -38438,O=C1OC(c2ccco2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.90727204,85 -38439,CCOC(=O)c1c(CSc2ccccc2)oc2ccc(O)cc12,1,0.73173755,1734 -38445,Cc1cc(=O)oc2cc(OCCCN3C(=O)c4ccccc4C3=O)ccc12,0,0.43991476,7644 -38467,CC1(C)CC(CCNS(=O)(=O)c2ccccc2)(c2ccccc2)CCO1,0,0.2019254,18457 -38469,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.49501503,6297 -38470,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.49921256,6212 -38475,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1,0,0.30324176,12655 -38477,Cc1nn(-c2ccccc2)c(/N=C/c2ccccc2O)c1-c1ccccc1,0,0.78791463,997 -38481,CCOc1ccc2c(c1)C(=NNC(=O)c1ccncc1)c1cc(OCC)ccc1-2,0,0.67558616,2602 -38501,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccn2)cc1,0,0.14701626,22592 -38512,COc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC,0,0.35939342,10342 -38528,O=C(NC1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22860684,16708 -38529,Cc1cc2cc3c(cc2nc1SCc1ccc(C(=O)O)cc1)OCCO3,0,0.6845553,2466 -38531,NC1=NC(=O)/C(=C\C=C\c2ccccc2)S1,0,0.7109286,2056 -38535,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCCC2)C1(C(F)(F)F)C(F)(F)F,0,0.55590874,4901 -38540,CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S,0,0.47553378,6735 -38543,O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2cccs2)o1,0,0.75671303,1361 -38558,O=[N+]([O-])c1c(NCCO)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2nonc12,0,0.65617204,2934 -38566,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.31245878,12273 -38570,COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl,0,0.5094471,5959 -38572,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1cccc2ccccc12,0,0.26885158,14311 -38586,O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.32883337,11530 -38592,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1,0,0.15825035,21701 -38604,Cc1nnc(SCC(=O)N2c3ccccc3CC2C)[nH]c1=O,0,0.094614245,26581 -38609,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1,0,0.5977243,4044 -38611,O=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12,0,0.82834363,569 -38618,Cc1ccc(NC(=O)Cn2c(O)c(N=NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,1,0.57980907,4393 -38634,Cc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.7164401,1967 -38638,COC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2ccc(Cl)cc2)c1C#N,0,0.78195834,1072 -38647,COc1ccc(C2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1,0,0.4602423,7103 -38650,CCC(COC(=O)Nc1ccc(C)cc1)N1C(=O)CSC1c1ccc(Cl)cc1,0,0.27840644,13805 -38658,CN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1,1,0.68905675,2383 -38674,CC(=O)N1N=C(C)CC1c1ccc(OCc2ccccc2)cc1,0,0.29486594,13021 -38683,N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1,1,0.89553434,126 -38688,O=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2,0,0.31488776,12165 -38689,O=C(Cc1cccc2ccccc12)NN1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.110608295,25385 -38707,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCC1,0,0.2673413,14407 -38713,O=c1[nH]c(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1,0,0.81724864,665 -38730,O=c1c2c3c(sc2nc(NCCO)n1CCc1ccccc1)CCCCC3,1,0.6459166,3099 -38732,CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2s1,0,0.35703173,10438 -38733,Nc1c(Cl)ncnc1N/N=C/c1ccc2ccccc2n1,1,0.79914576,861 -38741,CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1,1,0.5599629,4814 -38742,C(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1,0,0.73675793,1644 -38767,CN(C(=S)SCC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,0,0.048444595,28885 -38768,CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32,1,0.57868254,4410 -38769,O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16237065,21403 -38770,CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2cccc3ccccc23)cc1,0,0.53957856,5250 -38771,Cc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1,0,0.3478253,10770 -38775,Cc1onc(C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1Cl,0,0.63479406,3290 -38776,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)C1CCCC1,0,0.4796741,6638 -38784,COC(=O)/C=C1/C(=O)N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1,0,0.46778485,6920 -38796,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccccc2Cl)c2ccccc12,1,0.7383514,1615 -38805,N=C1S/C(=C\c2cn[nH]c2-c2ccc(F)cc2)C(=O)N1c1ccccc1F,0,0.8752974,219 -38811,O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)NCCO,1,0.56120926,4778 -38813,O=C(Nc1c(C(=O)C2CC2)oc2ccccc12)c1ccc(Cl)cc1,0,0.4393122,7658 -38814,Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1,0,0.62004405,3595 -38818,O=S(CC1CC1(Cl)Cl)CC1CC1(Cl)Cl,0,0.21933249,17277 -38823,Cc1nn(CC(=O)c2ccc(Cl)cc2Cl)c(C)[n+]1N,0,0.36263153,10207 -38827,N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nc(-c2ccco2)cs1,1,0.8507456,375 -38837,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc54)c(=O)c3c2)cc1,0,0.47130296,6833 -38838,COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3[nH]c2=O)c1,1,0.8412373,451 -38841,N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1OC(=O)c1cccs1,1,0.6122541,3748 -38845,CCCCn1c(O)c(N=NC(=O)c2ccncc2)c2cc(Br)ccc21,0,0.5073417,6011 -38846,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCC1,0,0.3135358,12220 -38863,CCCCOc1ccc(NC(=S)Nc2cc(C)nc(SCCCC)n2)cc1,0,0.46104872,7081 -38869,O=C(CN1C(=O)NC2NC(=O)NC21)NN=C1CCCC1,0,0.09405007,26636 -38883,CNC(=O)N(O)C1N(NC(=O)Nc2cccc3ccccc23)C(=S)SC1(C)C,0,0.10702842,25663 -38889,CC(NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.24786462,15507 -38898,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7093185,2074 -38907,Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.5295405,5465 -38908,Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1,0,0.64267564,3163 -38910,Cc1csc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)n1,0,0.48173037,6594 -38912,COc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1,0,0.65969646,2872 -38922,N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1cccnc1,0,0.3527068,10592 -38931,Cc1[nH]ccc(=O)c1OC1OC(CO)C(O)C(O)C1O,0,0.3882711,9293 -38948,Cc1ccc(N2C(=O)NC(NC(=O)C3CC3)(C(F)(F)F)C2=O)cc1,0,0.17104425,20714 -38953,O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.34837487,10754 -38964,O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O,0,0.5875781,4238 -38965,O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.28268993,13592 -38970,Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,0,0.49112514,6381 -38977,Cc1c(NC(=O)c2ncn[nH]2)cccc1-c1nc2ccccc2s1,0,0.7563155,1367 -38996,N#C/C(=C\c1ccc(/C=C(/C#N)c2nn(CCO)c(N)c2C#N)cc1)c1nn(CCO)c(N)c1C#N,0,0.85648763,328 -39000,NC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1,0,0.79548293,899 -39014,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12,0,0.89474773,132 -39015,O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccc([N+](=O)[O-])cc1,0,0.64883715,3042 -39016,Cc1no[n+]([O-])c1COc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1,0,0.6340331,3314 -39017,O=C(Cc1ccccc1)NNc1ccc2ccccc2c1,0,0.44146267,7607 -39024,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccncc3)S2)cc1,0,0.40765765,8634 -39031,O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccco1,1,0.6596572,2874 -39038,COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1,0,0.30247492,12687 -39042,Cc1cccc(C)c1NC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15234105,22174 -39043,Cc1c(C(=O)N/N=C/c2cccnc2)sc(=S)n1C,0,0.40821812,8614 -39052,O=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1,0,0.18238091,19850 -39056,O=C(/C=C(\O)c1ccccc1)C(=O)Nc1nccs1,0,0.26679048,14439 -39061,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1,1,0.4633196,7029 -39066,CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1,0,0.2961885,12966 -39078,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1nnc(-c2ccccc2)n1,0,0.29991323,12806 -39083,COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1,0,0.10569627,25762 -39084,O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2,0,0.49093086,6383 -39085,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1,0,0.22655831,16839 -39095,O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C(Br)/C=C/c1ccccc1,1,0.25300872,15198 -39100,Cc1cccc(/C=N\Nc2nnc(-c3ccccc3)c(=O)[nH]2)c1,0,0.5298045,5461 -39101,CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)s1,0,0.66066855,2858 -39104,Cc1[nH]c2ccccc2c1/C=N\NC(=O)Cn1nnc(-c2ccccc2)n1,0,0.20709184,18103 -39107,O=C(COc1ccc2ccccc2c1)NNC(=O)c1cccs1,0,0.23540016,16284 -39108,CC(=O)OCC1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O,1,0.19572756,18886 -39109,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.41188976,8485 -39120,COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4,0,0.66103655,2852 -39122,O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1,0,0.35224655,10616 -39126,CC1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C,0,0.4289896,7962 -39128,O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl,0,0.26053375,14771 -39135,Cc1nnc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)s1,0,0.2513067,15307 -39147,C[N+]1(CCCCSc2ccc(O)cc2)CCCCC1,0,0.33428884,11309 -39148,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)n1,0,0.18697214,19516 -39153,O=c1[nH]c2ccc(N=Cc3c(O)ccc4cc(Br)ccc34)cc2[nH]1,0,0.67931604,2545 -39162,CCCCCN1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S,0,0.76845884,1224 -39179,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.8795393,197 -39190,O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.7394932,1599 -39203,CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.20581941,18196 -39205,COc1ccc(CNC(=O)Cn2nnc(-c3ccc(NC(=O)C4CCCCC4)cc3)n2)cc1,0,0.17517625,20375 -39208,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1,0,0.6456898,3103 -39212,O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1,0,0.5377844,5297 -39218,CCn1c(/C=N/Nc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.7359944,1662 -39219,O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.6864912,2439 -39223,COc1cc(/C=C(\C#N)C(=O)Nc2ccc3ccccc3c2)c([N+](=O)[O-])cc1OC,0,0.78125,1078 -39224,O=C(CCC1CCCC1)Nc1nnc(-c2ccc3c(c2)OCO3)s1,0,0.3221286,11828 -39229,N#Cc1cnc(SCC(=O)NNC(=O)COc2cccc3ccccc23)nc1N,0,0.40065178,8846 -39230,Cc1ccnc(N2CCC(C(=O)NNC(=O)COc3cccc4ccccc34)CC2)n1,0,0.16198438,21435 -39245,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1,0,0.70426154,2149 -39255,O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)NC1CCCCC1,0,0.1814858,19926 -39257,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cccc3ccccc23)cc1,0,0.2641136,14566 -39260,Cc1c(Cc2ccccc2)sc(/N=C/c2c(O)ccc3ccccc23)c1C(N)=O,1,0.8806565,189 -39267,Nc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1,1,0.6967634,2270 -39304,O=C(COc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1)Nc1ccccc1,0,0.60680956,3841 -39308,c1ccc(C2CC(c3ccccc3)n3c(nc4ccccc43)N2)cc1,0,0.5585211,4847 -39309,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2F)cs1,0,0.8026598,815 -39310,O=c1[nH]c(CCC2CCCC2)nc2ccccc12,0,0.26000428,14801 -39320,Cc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2,0,0.17667983,20262 -39323,c1ccc(C2CCC(N3CCNCC3)CC2)cc1,0,0.21790901,17368 -39328,O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.50048274,6182 -39331,CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1,0,0.16740485,21008 -39343,CC(CSc1nnnn1-c1ccccc1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22284845,17053 -39356,COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2cccnc2)cc1,0,0.06950218,28102 -39365,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,0,0.36839023,10016 -39367,CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1,0,0.41416848,8401 -39381,O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1cc2ccccc2cc1O,1,0.8341669,505 -39382,Cc1cc(C(=O)N/N=C/c2cc(N=Nc3ccccc3)ccc2O)n[nH]1,0,0.7444993,1531 -39388,O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O,1,0.6817317,2510 -39401,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc3ccccc23)cc1,0,0.28246203,13603 -39407,O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1,0,0.17454238,20438 -39415,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2Cc3ccccc3C2)CC1,0,0.5891885,4205 -39422,O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccccc1Cl,0,0.31025073,12364 -39436,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)C1COc2ccccc2O1,0,0.6811204,2516 -39444,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1,0,0.7939983,918 -39450,O=C1CC(c2ccco2)Cc2c1cnn2-c1nc2ccccc2s1,0,0.59320384,4122 -39454,O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccccc1Cl,0,0.65016097,3013 -39460,CC1(NC(=O)NCc2ccco2)CCS(=O)(=O)C1,0,0.14766954,22532 -39492,Nc1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)s1,0,0.728179,1788 -39498,CC(C)Cn1c(-c2ccco2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.34953967,10711 -39499,CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C(=O)O)cc1,0,0.5424573,5185 -39502,O=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12,0,0.5648595,4697 -39508,Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1,1,0.8513652,369 -39512,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,0,0.6076039,3826 -39515,Cc1cccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1,1,0.396126,9005 -39518,CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12,0,0.7658018,1255 -39550,O=C(CN1CCC(C(=O)c2cccc(F)c2)CC1)NCc1cccs1,0,0.15046751,22298 -39561,O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1)c1cccs1,0,0.7337272,1699 -39572,N=c1oc2cc(O)ccc2cc1C(=O)Nc1nc2ccccc2s1,1,0.91087395,74 -39573,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1,0,0.46655643,6947 -39577,C[C@@H]1C2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]13C[C@H](c1ccoc1)O[C@@H]3O2,0,0.36633492,10077 -39584,O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1cccs1,0,0.6589472,2885 -39596,O=C(CCCCCCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,0,0.49956223,6204 -39598,Cc1cc(NCc2ccco2)n2ncnc2n1,0,0.20177212,18471 -39599,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccnc1,0,0.6663216,2767 -39605,N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1,1,0.82193124,632 -39611,CCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21,0,0.6168526,3665 -39620,CC(C)(C)c1cc(-n2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.7408592,1584 -39621,CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12,1,0.522039,5633 -39625,COc1ccc(C2=NOC(COC(=O)c3ccc4ccccc4n3)C2)cc1,0,0.74587244,1503 -39627,Cn1nnc(NC(=S)NC(=O)c2ccco2)n1,0,0.107336834,25642 -39634,Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1,1,0.79767704,875 -39646,O=C(CCNC(=O)OCc1ccccc1)NC1CCCCCC1,0,0.07755249,27681 -39658,Cn1c(=O)c2c(nc(N/N=C3\CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.4736148,6785 -39659,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3)nc12,0,0.71295667,2034 -39664,Cc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1,0,0.16847567,20908 -39673,O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.5134413,5863 -39677,Cn1c(=O)c2ncn(CC(=O)N/N=C/c3ccco3)c2n(C)c1=O,0,0.22231188,17080 -39679,CN1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1,0,0.49462578,6313 -39686,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1,0,0.54100305,5218 -39690,CCN1C(=O)/C(=C/C=C2/Sc3ccc4ccccc4c3N2CCO)SC1=S,0,0.82227284,629 -39692,O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(F)c1,1,0.52792996,5508 -39701,O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1O,0,0.7864533,1017 -39703,Nc1c(Cl)ncnc1N/N=C/c1ccnc2ccccc12,0,0.8016023,832 -39704,O=c1cc(O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2[nH]1,0,0.74801344,1481 -39725,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1C1CCCC1,0,0.55593884,4900 -39730,COc1ccccc1-c1coc2cc(OC(=O)/C=C/c3ccccc3)ccc2c1=O,0,0.7385533,1612 -39752,CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OC(=O)c1ccc(Cl)cc1,0,0.37065616,9932 -39760,Cc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1,0,0.77390933,1166 -39761,O=C(Cc1cccs1)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.6709038,2681 -39778,COc1ccc(CCn2c(O)c(/C=N/N3CCCCC3)c(=O)[nH]c2=O)cc1OC,0,0.08797625,27023 -39792,COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)sc(C)c1C,0,0.45484066,7246 -39803,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1,0,0.31050584,12353 -39824,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1,0,0.645917,3098 -39825,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1,0,0.15876547,21669 -39851,O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.75935465,1334 -39852,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/Nc1ccccc1,0,0.31450912,12180 -39857,S=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12,0,0.690027,2368 -39871,COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1,0,0.4082831,8610 -39875,COc1ccc(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC,0,0.90722346,86 -39876,O=c1c2ccccc2oc2nc(-c3cccs3)n(CCc3ccccc3)c(=O)c12,0,0.60619414,3854 -39880,N=c1c2c(ncn1Cc1ccco1)Oc1c(ccc3ccccc13)C2c1ccccc1,0,0.8828597,178 -39914,CN1CCN(CC(=O)N/N=C\c2c[nH]c3ccccc23)CC1,0,0.16724849,21032 -39926,CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1c1ccccc1,0,0.7191679,1918 -39929,CC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1,0,0.70396173,2157 -39932,CCCOc1ccc(N2C(=O)CC(N(Cc3ccc(OC)cc3)C(=S)Nc3ccccc3)C2=O)cc1,0,0.498359,6223 -39934,COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1CN1CCOCC1,0,0.84772855,400 -39939,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cccs1,0,0.54729915,5075 -39952,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)oc1ccccc12,0,0.4088996,8587 -39958,COc1ccc(OC)c(/C=C2\S/C(=N/NC(=O)c3ccc4ccccc4c3)NC2=O)c1,1,0.8921479,141 -39960,O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc2ccccc12,0,0.39898172,8900 -39962,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1,0,0.57179964,4560 -40000,CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21,0,0.7111849,2054 -40010,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2NC3(C)C)cc1,0,0.62959284,3402 -40016,Cc1ccc(NC(=O)CCCCCCCCCCC2COCCO2)c(C)c1,0,0.21634795,17471 -40017,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc2c(Br)cccc12,0,0.5410141,5217 -40025,CSc1nc(C)cc(OCC(=O)N/N=C/c2ccccc2O)n1,1,0.6716029,2675 -40031,CCOc1ccc2nc(SCCNS(=O)(=O)c3ccccc3)sc2c1,0,0.5253251,5568 -40037,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3[N+](=O)[O-])cc21,0,0.33615288,11234 -40046,Nc1nc2ccccc2n1C(=O)c1ccco1,0,0.33585012,11250 -40066,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,1,0.57033795,4600 -40070,S=C1NCN(C2CCCCC2)CN1Cc1ccccc1,0,0.19536711,18912 -40073,Clc1ccc(SCCCCN2CCNCC2)cc1,1,0.5300407,5456 -40079,O=C(NN1C(=O)C2C3C=CC(C3)[C@H]2C1=O)c1cccnc1,0,0.09150997,26790 -40081,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)cc2)c1C,0,0.3312364,11417 -40087,Cc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)no1,0,0.18800052,19446 -40097,O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.13376968,23647 -40102,Cc1nc(N2CCOCC2)nc(OCCN2CCOCC2)c1[N+](=O)[O-],0,0.22680633,16825 -40110,Cc1cccc(OCCn2cccc2/C=N/Nc2nc3ccccc3s2)c1,0,0.8350438,495 -40116,CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1Cl,0,0.40923178,8569 -40129,O=C(COc1ccccc1)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.37821904,9632 -40153,O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2,1,0.33876276,11131 -40168,N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccco2)cs1,0,0.78487074,1039 -40175,Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.57638484,4465 -40178,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.64525265,3116 -40179,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.6303196,3385 -40184,Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O,0,0.41325414,8432 -40187,Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.60941964,3796 -40192,Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,1,0.6348937,3286 -40194,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(C)c1=O,0,0.28191206,13644 -40195,Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O,0,0.3128364,12249 -40198,Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,0,0.5687624,4623 -40202,Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,0,0.6532577,2973 -40224,C(=Nc1ccc(Nc2ccccc2)cc1)c1ccc2ccccc2c1,0,0.80636895,773 -40226,CCOc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.95963347,3 -40232,Cc1nn2c(CN(C(=O)COc3ccccc3)c3ccccc3)nnc2c2ccccc12,0,0.19347692,19041 -40237,COc1ccccc1CCNC1C2CC3CC(C2)CC1C3,0,0.38994822,9229 -40248,O=C(NC(=S)NC(=O)c1ccccc1F)c1ccccc1F,0,0.14019513,23150 -40283,O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12,0,0.6556658,2940 -40309,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1cccs1,0,0.24801962,15490 -40314,CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc(C)c1C,0,0.6959194,2285 -40332,COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCCN1CCOCC1,0,0.32018924,11924 -40335,N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1,0,0.6721247,2668 -40367,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3cccc4ccccc34)cc2)c1,0,0.6742592,2626 -40368,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1,0,0.266789,14440 -40387,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)c1,0,0.778677,1121 -40393,O=C(COc1ccc2ccccc2c1)Nc1ccc2c3c(cccc13)CC2,1,0.80407447,797 -40408,CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1,0,0.57662976,4455 -40411,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1,0,0.67926484,2546 -40413,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1,0,0.34889424,10737 -40418,O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2,1,0.59769434,4045 -40431,C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1,0,0.5317236,5426 -40443,Fc1ccc(CSc2ncnc3scc(-c4ccccc4)c23)cc1,0,0.7429598,1556 -40463,CC(=O)Nc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)cc1,0,0.74392027,1542 -40467,O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCN(CCO)CC1,0,0.11136854,25329 -40476,O=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1,0,0.6324364,3340 -40482,CCc1ccc(-c2c(C)sc(NC(=O)C3CCC3)c2C#N)cc1,0,0.7429196,1557 -40489,Cc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,0,0.7889474,979 -40493,COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C,0,0.43008533,7925 -40494,CCc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1,0,0.22498006,16934 -40498,Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1,0,0.81855965,657 -40509,COc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.10035118,26174 -40516,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O,0,0.73180467,1732 -40525,O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21,0,0.6975053,2256 -40532,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)cc1,0,0.850925,371 -40541,O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.70595634,2122 -40551,C=CCC1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1,0,0.34780562,10771 -40576,CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1,0,0.7635397,1277 -40587,COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C=NCc2ccncc2)cc1,0,0.3394248,11105 -40601,O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1,0,0.19088978,19232 -40608,Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCC1,0,0.1001442,26189 -40612,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1,0,0.5508213,4999 -40621,O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1,1,0.6366022,3261 -40625,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.44023594,7636 -40631,COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1,1,0.6488966,3038 -40633,Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3,0,0.4184512,8283 -40636,COc1ccc(/C=C(/C(=O)NCc2ccccc2)c2ccccc2)cc1,0,0.7051515,2141 -40651,Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1,0,0.9068468,89 -40669,O=C(O/N=C(\c1ccccc1)c1ccccn1)c1cccc2ccccc12,0,0.4582921,7167 -40689,COc1ccc(CCN2C(=O)NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C2=O)cc1OC,0,0.12943645,23967 -40694,Cc1ccc(SCc2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.2010526,18520 -40698,C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21,0,0.21424276,17609 -40703,C=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1,0,0.66368103,2816 -40708,Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1-c1ccccc1,0,0.6728594,2652 -40730,S=C(NCC1CCCCC1)Nc1cccnc1,0,0.2533518,15173 -40734,COc1ccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)cc1OC,0,0.34063727,11048 -40779,COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2cccs2)c2ccccc21,0,0.8795846,196 -40790,O=C(NNC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.0983471,26315 -40802,CNC(=O)N(O)C1N(c2ccccc2)C(=S)SC1(C)C,0,0.23101777,16547 -40813,O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1,0,0.7918412,945 -40817,O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1,1,0.8097605,743 -40821,C[N+]1(CC2COC3(CCCCC3)O2)CCCC1,0,0.17073493,20738 -40839,Cc1cc2cc3c(cc2nc1SCc1ccccn1)OCCO3,0,0.6678106,2738 -40850,CCN1/C(=C/c2cc[n+](C)cc2)C=Cc2cc(C)ccc21,0,0.71819705,1939 -40859,O=C(Oc1ccc(-c2ccccc2)cc1)C1C2CCCCC21,0,0.18310931,19799 -40860,O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,1,0.8827664,179 -40863,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CC1,0,0.2201293,17218 -40867,Cc1ccc(-n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc2-c2ccncc2)cc1,0,0.27081776,14195 -40875,CC[n+]1ccc(C[n+]2ccccc2)c2ccccc21,0,0.4512016,7337 -40885,CC1=CC(C)C2COC(c3ccc[n+](C)c3)C1C2C,0,0.43868536,7679 -40893,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccnc2)cc1,0,0.057732582,28599 -40898,CC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1,0,0.16522829,21186 -40927,O=C(CN1CCOCC1)NN=C1CCCCCCCCCCC1,0,0.15124515,22249 -40934,O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.4132219,8435 -40936,O=C(Nc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccn1,0,0.14403412,22837 -40945,CS(=O)(=O)N(Cc1ccc(C(=O)NN=C2CCCCCC2)cc1)c1ccccc1,0,0.24650185,15574 -40946,COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC,0,0.7119245,2049 -40953,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1,0,0.23061518,16572 -40962,O=Cc1ccc(OC2OCCOC2Oc2ccc(C=O)cc2)cc1,0,0.671749,2673 -40968,COc1cc(C(Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C(=O)NCC2CCCO2)cc(OC)c1OC,0,0.33046514,11465 -40975,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.06714268,28219 -40989,CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1,0,0.30955774,12389 -40999,Cc1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCCCC2)cc1,0,0.44419697,7541 -41001,O=C1c2ccccc2C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1,0,0.7818176,1074 -41017,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1nnc(-c2ccccc2)s1,0,0.5410637,5216 -41025,Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1,0,0.48801142,6454 -41028,O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.39216733,9139 -41038,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCc2ccccc2C1,0,0.7551782,1390 -41040,c1ccc(NCC2OCc3ccccc3CO2)cc1,0,0.31537053,12145 -41041,Cc1cc(=O)n(C)c(=O)n1CCCCCCOc1cccc([N+](=O)[O-])c1,0,0.5649153,4695 -41048,COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1,1,0.916068,63 -41062,Cc1cc2c(N=NC(=O)C3CC3c3ccccc3)c(O)[nH]c2cc1Br,0,0.45360735,7278 -41064,S=C1NC2(CCCCC2)Cc2ccccc21,0,0.32968536,11488 -41065,O=C(NN1C(=O)c2ccccc2C1=O)C1C2CCCCC21,0,0.14107099,23079 -41069,COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1,0,0.16396129,21296 -41070,C/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(=O)Cc1cccs1,0,0.113044,25197 -41089,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1,0,0.08871997,26983 -41091,Nc1cc(N)nc(SCc2nnnn2-c2ccc(Cl)cc2)n1,0,0.541325,5207 -41118,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.31022626,12365 -41122,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3N3CCOCC3)n12,0,0.4305289,7913 -41123,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1ccc(Oc2ccccc2)cc1,0,0.25444436,15106 -41130,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.8254669,594 -41156,CC(C)(C)C1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1,0,0.18061246,19987 -41160,O=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12,0,0.565128,4692 -41163,O=C(NNc1ccccc1Br)C(=O)n1ccc2ccccc21,0,0.5440969,5151 -41166,Cc1cccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1,0,0.16430923,21267 -41171,Nc1ncnc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.6255225,3495 -41176,CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1,0,0.78658324,1014 -41179,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12,1,0.5893218,4199 -41180,Brc1ccc2c(c1)C(c1cccnc1)=NNC(c1cccs1)=N2,0,0.43170935,7876 -41181,CC(CNC(=O)COc1ccccc1)OC(=O)Nc1cccc(Cl)c1,0,0.11033249,25407 -41182,N#C/C(=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.44894704,7407 -41186,COc1ccc(NC(=O)CC2(Cc3ccccc3)CCOC(C)(C)C2)cc1,0,0.2912749,13185 -41194,O=C(NN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.22929728,16660 -41195,Cc1cc2c(c(=O)o1)C(c1cccs1)C(C#N)=C(N)O2,0,0.38488984,9417 -41198,O=C(NN=C1CCCC1)c1cc(-c2ccccc2)n[nH]1,0,0.358352,10381 -41212,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl,0,0.18627338,19572 -41217,COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,0.45951408,7126 -41230,Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.7390082,1604 -41250,Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccncc1,0,0.04807857,28898 -41255,O=c1[nH]c(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12,0,0.54387605,5156 -41262,COc1ccc(C(=O)N/N=C(\C)c2ccc3c(c2)C2C=CCC2C(c2ccccc2)N3)cc1,0,0.5243804,5591 -41266,O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.43424493,7796 -41271,CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.13600442,23471 -41289,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1OC,0,0.32882652,11532 -41300,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.26283118,14642 -41312,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)s1,1,0.8783841,205 -41325,Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1,0,0.5975531,4047 -41337,COc1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1,1,0.6974753,2258 -41339,CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)c1cccs1,0,0.5602179,4807 -41349,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1,0,0.17257458,20605 -41355,Nc1nc(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,0,0.6733659,2640 -41364,O=C(NN=C1CCCCC1)c1cc(-c2ccccc2)n[nH]1,0,0.377894,9652 -41365,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1cccc2ccccc12,0,0.4534177,7280 -41369,CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1787665,20115 -41387,O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1,0,0.6842651,2475 -41403,O=C(CSc1ncccn1)NN=C1CCCCCC1,0,0.14938979,22391 -41407,COc1cc(/C=N/NC(=O)CC2(C)OCCCO2)ccc1OCc1ccccc1,0,0.35325953,10566 -41409,O=C(NN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2,0,0.13239285,23742 -41414,Cc1ccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.46299836,7043 -41418,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.39303187,9113 -41419,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccs1,0,0.28789288,13345 -41425,CC1CCCCN1S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.13027734,23892 -41435,O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(Cl)c1,0,0.5838406,4320 -41438,CCN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21,0,0.70594823,2123 -41443,Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3cc4c(cc3cc12)CCC4,0,0.86087245,298 -41444,CCc1cccc2cc3c(N)c(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)sc3nc12,0,0.8440434,429 -41453,Cc1cccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O,0,0.8593757,305 -41454,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.08960794,26922 -41460,O=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.20244828,18427 -41462,N#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)NC1CCCCC1,1,0.71865654,1931 -41463,COc1ccc(C2NC(c3ccc(OC)cc3)C(c3ccccc3)C(=O)C2c2ccccc2)cc1,0,0.4736244,6784 -41471,N#Cc1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1C#N,0,0.9075073,83 -41480,OC1(c2ccccc2)CCN(Cc2ccccc2)C2CCCCC21,0,0.32865486,11541 -41484,CCc1nn2cc(C(=O)c3cc(C)ccc3O)cnc2c1-c1ccc(F)cc1,1,0.6515855,2995 -41502,Cc1c(CCOC(=O)C23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1,0,0.33332145,11340 -41508,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.100490555,26163 -41510,CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)[nH]c(=O)c23)CO1,0,0.73697567,1640 -41516,O=C(CSc1ccccc1)NCc1ccccn1,0,0.19346878,19044 -41517,Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C,1,0.53250563,5406 -41528,Cc1[nH]c2ccccc2c1/C=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1,1,0.81654805,676 -41529,O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1,0,0.5146602,5829 -41535,CS(=O)(=O)Nc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)s1,0,0.09452724,26587 -41536,Cc1cc(N/N=C/c2c(O)ccc3ccccc23)nc(-c2ccccc2O)n1,1,0.88121897,188 -41546,O=c1[nH]c2ccccc2nc1/C=C(\O)C1CC1,0,0.5520178,4974 -41548,O=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1,1,0.5057505,6052 -41553,CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1,1,0.4157974,8352 -41560,O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1,0,0.765622,1258 -41567,O=c1c2ccccc2nc(-c2cccs2)n1-c1cccc2ccccc12,0,0.707821,2087 -41578,COc1cc2c(cc1OC)C(Nc1ccccc1)=NC(C)(C)C2,0,0.49598992,6280 -41588,Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1,1,0.4688103,6900 -41589,O=C(Cc1ccccc1)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.6096957,3789 -41591,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1,0,0.24976817,15395 -41595,CC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1,0,0.64381933,3141 -41613,C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1,0,0.33058655,11458 -41619,O=C(NN=C1CCCC1)c1ccn[nH]1,0,0.20269349,18407 -41638,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3,0,0.6297881,3399 -41642,Brc1ccc(OCc2nnc(SCC3CCCCC3)o2)cc1,0,0.21518685,17550 -41652,COC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1,0,0.09571398,26509 -41653,O=C(NCc1ccco1)C(=O)NCc1ccccc1Cl,0,0.17548887,20351 -41654,O=C1C2C3C=CC(C2C(=O)N1C1CCCCC1)C1C2C(=O)N(C4CCCCC4)C(=O)C2C31,0,0.14310609,22929 -41671,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.06672168,28235 -41678,Cc1occc1C(=O)NNC(=O)C1CCCCC1,0,0.051732603,28811 -41681,CC(NC(=O)C(=O)NN=C1CCC(C(C)(C)C)CC1)c1ccccc1,0,0.20253274,18419 -41687,O=C(O)C1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12,0,0.33809096,11161 -41688,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)s1,0,0.5275021,5518 -41699,CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21,1,0.3051692,12577 -41706,O=C1/C(=C/c2c[nH]c3ccccc23)CCC/C1=C\c1c[nH]c2ccccc12,1,0.9216466,43 -41715,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cc2ccccc2cc1O,0,0.37320316,9843 -41717,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1,0,0.38291013,9472 -41723,CC1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)CC1,0,0.27079126,14197 -41724,COC(=O)C12CCC3(SCCS3)C(C(=O)OC)(CCC13SCCS3)C2,0,0.14732769,22563 -41750,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2cccnc2)cc1,0,0.3585292,10374 -41763,NC(=O)c1ccc[n+](Cc2cccc3ccccc23)c1,0,0.27641976,13918 -41765,O=C(NCc1ccccn1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.042104322,29033 -41766,C/C(=N\NC(=O)Nc1ccccc1)c1ccc2ccccc2c1,0,0.43835038,7687 -41784,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)C1CC1,0,0.3694654,9976 -41796,C[N+]1(CC(O)COc2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.08437773,27261 -41798,COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C,0,0.39400753,9073 -41799,O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1cccc(F)c1F,0,0.8560248,335 -41800,Cc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.45903087,7140 -41801,Cc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCOCC2)s1,0,0.2581969,14890 -41813,Cc1ccc2nsnc2c1NC(=O)c1sc2ccccc2c1Cl,0,0.65572387,2939 -41823,Cc1ccc(-n2nnnc2CSc2nnc(-c3ccc(O)cc3)o2)cc1,0,0.38117027,9531 -41826,O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.3524451,10602 -41827,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21,0,0.26350144,14610 -41837,O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCC1)O2,0,0.26912776,14296 -41841,O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCCC1)O2,0,0.3645459,10138 -41844,CC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2,0,0.3595926,10333 -41862,CCOc1ccc(N(C(=O)c2cnsn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.07718259,27707 -41863,O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccco1,0,0.6579237,2900 -41865,O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,0,0.22997561,16611 -41871,Cc1ccccc1NC(c1cccc(Cl)c1)c1nnnn1C1CCCCC1,0,0.41096163,8505 -41878,Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1,0,0.89019465,151 -41883,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1,0,0.08093213,27483 -41890,CC1CCCCN1C(=O)C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O,0,0.12062256,24608 -41894,CC(C)C(=O)NNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12,0,0.161775,21452 -41896,Cc1cc(Sc2nc(NC(C)(C)C)nc(N3CCOCC3)n2)nc(Cl)n1,0,0.6530281,2976 -41903,CCC(=O)Nc1nnc(SCCN2CCOCC2)s1,0,0.18023817,20009 -41920,Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1,0,0.15026617,22308 -41921,Cc1cc(C)c2c(N=NN3CCCCC3)[nH]nc2n1,0,0.1773979,20210 -41940,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1,0,0.30420765,12619 -41944,O=c1[nH]c(C2C3CC4CC(C3)CC2C4)nc2ccccc12,0,0.49704084,6254 -41946,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.12709591,24137 -41950,CC(=O)Nc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.39791527,8943 -41951,COc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccnc1)=N2,0,0.36456728,10136 -41956,COc1ccc(C(=O)N(CC2CCCO2)C(C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC,0,0.15234707,22171 -41957,Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1,0,0.4653313,6980 -41965,CN1/C(=C\C(=O)c2cccs2)C(C)(C)c2ccccc21,1,0.5211838,5653 -41967,O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1,0,0.15742242,21779 -41972,O=C(NCc1ccc2c(c1)OCO2)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O,0,0.28113335,13685 -41988,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O,0,0.69207627,2330 -41995,Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1cccs1,0,0.6566981,2924 -41997,COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OC(=O)c1ccco1,0,0.48418802,6528 -42000,O=C(CSc1nc(CCC2CCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2,1,0.6533556,2968 -42001,Cc1sc2ncnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c2c1C,0,0.7793268,1106 -42005,CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1C1CC1,0,0.12563448,24232 -42007,O=C1CC(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)SC2=N1,0,0.33985284,11086 -42016,Oc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.5108434,5918 -42019,Cc1ccc(N2C(=O)c3cccc4c(Oc5ccccc5[N+](=O)[O-])ccc(c34)C2=O)c(C)c1,0,0.8970766,117 -42026,COc1cccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1,0,0.5440154,5152 -42027,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccn2)cc1,0,0.23213632,16481 -42029,CCC(=O)N1N=C2CC(C)(C)OCC2C1c1ccccc1,0,0.18978144,19317 -42036,CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4CC3C)nnc12,0,0.22897437,16684 -42037,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccs1,0,0.4837405,6542 -42038,Cc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1,0,0.43374962,7807 -42040,COc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1,0,0.79588145,894 -42047,Cc1cc(S(=O)(=O)NCc2cccs2)ccc1-n1cnnn1,0,0.21141088,17787 -42048,C=CCn1c(O)c(N=Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.70552397,2130 -42050,O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.9407355,15 -42051,Cc1c(Cc2ccccc2)sc(/N=C/c2ccc3ccccc3c2)c1C(N)=O,1,0.87923914,199 -42053,CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)s1,1,0.8170148,668 -42056,Cc1nc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)sc1C,1,0.8044597,793 -42057,O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,0,0.74883443,1470 -42058,O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)c1ccccc1,0,0.87762076,210 -42063,O=C(COc1ccc(Br)cc1)N/N=C1\SCC(=O)N1c1ccc(F)cc1,0,0.33430418,11308 -42069,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)ccc32)cc1,0,0.62901586,3415 -42072,COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O,0,0.58872145,4217 -42083,O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12,0,0.20134822,18497 -42090,CCc1ccc(C(=O)N/N=C/c2cccc3ccccc23)nc1,0,0.74536103,1520 -42104,CC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1,0,0.17626075,20296 -42116,O=C(NCCCN1CCOCC1)C(=O)NCC1CCCO1,0,0.14017518,23153 -42117,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)nc(OC)n1,0,0.23316658,16412 -42125,Cc1cc(=O)n(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cn1,0,0.34427342,10906 -42128,C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1cnccn1,0,0.14769886,22529 -42133,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)COc1ccccc1,0,0.19247101,19108 -42134,COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,0,0.2867101,13398 -42148,COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1,0,0.51038873,5928 -42153,O=C(c1ccccc1)N1CCC(=O)N1c1ccccc1,0,0.23830894,16091 -42159,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccccn1,0,0.3764218,9710 -42161,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2coc3ccccc3c2=O)cc1OC,0,0.25490943,15073 -42170,O=C(Cc1cccs1)NCCN1CCOCC1,0,0.16230722,21407 -42182,CC1(C)Cc2c(sc3nc(-c4ccccc4)oc(=O)c23)CO1,0,0.57446486,4505 -42189,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC,0,0.41397107,8407 -42190,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC,0,0.3429467,10955 -42193,COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1,1,0.8254709,593 -42198,O=C(CCNC(=O)OCc1ccccc1)NC1CCCCC1,0,0.07755249,27682 -42200,Cn1cccc1/C=N/NC(=O)c1ccn[nH]1,0,0.18230891,19859 -42212,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C2CCCCC2)cc1OC,0,0.05882526,28567 -42216,Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1,0,0.7853553,1029 -42224,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1,0,0.43619195,7744 -42233,COc1ccc(S(=O)(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1,0,0.27766794,13848 -42239,O=c1[nH]c(-c2ccco2)nc2sc3c(c12)CCCC3,0,0.5661519,4664 -42252,O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.56129575,4773 -42253,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(Cl)cc1,0,0.2568418,14969 -42264,O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2Sc2ccccc21,0,0.76508594,1265 -42269,COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.55943716,4830 -42271,C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1ccc(C)cc1,0,0.14317715,22917 -42275,O=c1c2c(n3cnnc3n1-c1ccccc1)-c1ccccc1CC21CCCC1,0,0.30908066,12402 -42294,CCOC(=O)C(Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O,0,0.3126221,12261 -42309,Cc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1,0,0.2548106,15085 -42316,CN(CC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1,0,0.6049382,3880 -42329,O=C1CCCC(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1,0,0.45386603,7270 -42330,Cc1ccn2c(C(=O)N/N=C\c3ccc4c(c3)OCO4)c(C)nc2c1,0,0.57527345,4490 -42333,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.15671425,21834 -42347,Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c(C)c1,0,0.72260743,1864 -42352,CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(O)C#Cc1ccccc1,1,0.4543758,7260 -42364,O=C(N/N=C/c1ccco1)c1cccc(N2CCCC2=O)c1,0,0.20723346,18091 -42371,CC1Oc2ccccc2OC1(O)c1ccc2ccccc2n1,0,0.67873544,2554 -42380,S=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.31375262,12209 -42382,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1,0,0.5977992,4040 -42391,Cc1cccnc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ncccc1C,0,0.55204946,4972 -42393,Cn1ccnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,0,0.14359838,22885 -42405,Cc1cc(C)nc(NC(N)=NC2CCCCC2)n1,0,0.14273581,22961 -42407,C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2c(ccc3ccccc32)oc1=O,0,0.8628048,289 -42409,CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O,0,0.8188957,653 -42413,Cc1cn(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)[nH]c1=O,0,0.20921609,17940 -42421,O=C(NCc1ccc(F)cc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,1,0.21498561,17561 -42427,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc2ccccc2c1,0,0.14477338,22781 -42442,Cc1cccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)c1,0,0.7859124,1023 -42443,CCOC(=O)CSc1nc2c(sc3ccc([N+](=O)[O-])cc32)c(=O)n1Cc1ccco1,0,0.58430994,4308 -42444,C=CCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1,1,0.8527686,356 -42493,N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)C12CC3CC(CC(C3)C1)C2,1,0.33815312,11157 -42498,C/C(=N/NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2,0,0.5344722,5368 -42499,COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1N1CCOCC1,0,0.66648597,2764 -42511,Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCC4)c(N)c3c2-c2ccco2)c(C)c1,0,0.80609506,778 -42512,Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C,0,0.35623074,10471 -42516,O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NC1CCCC1,0,0.19479728,18950 -42523,COc1cc(C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc(OC)c1OC,0,0.61844736,3626 -42531,O=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21,0,0.8266558,583 -42535,Cc1cccc(C)c1NC(=O)C1(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCC1,0,0.16730443,21025 -42545,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCc1ccccc1,0,0.2971826,12920 -42558,COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1,0,0.2816717,13662 -42570,Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1,0,0.8649469,277 -42571,COc1ccc(CCNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1OC,0,0.18803874,19443 -42577,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)c1ccccc1,0,0.3791256,9612 -42594,COc1ccc2nc(NC(=O)CCN3C(=S)NC(C)(C)CC3C)sc2c1,0,0.37397635,9819 -42598,O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2,0,0.4737065,6783 -42600,N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccccn1,0,0.48702297,6483 -42610,C=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.34172493,11002 -42616,COc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC,0,0.1733067,20539 -42617,COc1ccccc1CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.56138843,4766 -42632,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1,0,0.15746538,21773 -42634,O=C(NCc1cccc(F)c1)c1ccc(N2C(=O)Cn3c(cc4sccc43)C2=O)cc1,0,0.47947615,6641 -42636,COC(=O)c1cc2ccsc2n1Cc1cccc(F)c1,0,0.3356944,11254 -42649,O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1,1,0.82950705,551 -42650,CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21,1,0.8298954,548 -42651,COc1ccc(C(CC(=O)Nc2cc(OC)cc(OC)c2)n2cccc2)cc1,0,0.29877883,12851 -42668,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.24715468,15536 -42682,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccncc1,0,0.24570361,15631 -42685,O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,1,0.5248669,5577 -42703,Fc1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1,0,0.3983878,8927 -42721,O=C1NC(=S)S/C1=C\c1ccc(SCc2ccccc2)o1,1,0.83982384,461 -42725,CCOc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1,0,0.8098508,741 -42742,COc1ccc(OCC(=O)N/N=C(/C)Cc2ccccc2)cc1,0,0.2859478,13428 -42745,O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.5687497,4624 -42774,CN1CCN(CC(=O)Nc2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,0,0.09980633,26208 -42777,O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.17153996,20673 -42805,COc1ccccc1CNC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1,1,0.63443637,3302 -42814,O=C(N/N=C/c1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.55427563,4934 -42820,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1,0,0.16168939,21454 -42821,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CC1,0,0.15135129,22240 -42847,CC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1,0,0.25618833,15015 -42867,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc3ccccc3c2)S1,0,0.24317329,15778 -42883,CC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-],0,0.38925457,9255 -42891,COc1cc(CN(C(=S)NCC(=O)NC2CC2)C2CCCC2)cc(OC)c1OC,0,0.17018755,20778 -42893,CC1=CC2=NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=N)N2O1,0,0.8700518,247 -42896,COc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c(OC)c1,1,0.721719,1878 -42919,O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1,0,0.8254326,595 -42935,Cc1ccc(CSCC(=O)N/N=C/c2cccc(OC3CSC3)c2)cc1,0,0.58800536,4229 -42957,COc1ccc(OCC(=O)N/N=c2\oc3c(OC)cccc3cc2C(N)=O)cc1,0,0.39417663,9069 -42962,CC1CCc2c(C(=O)NCc3ccccn3)csc2C1,0,0.21267387,17711 -42967,Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccs3)cc2)cn1,0,0.3970281,8972 -42969,COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C\N(C)C)cc1,0,0.74911314,1467 -42973,O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.45963022,7120 -42974,O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.11293114,25203 -42975,O=C(Cc1cccs1)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.15546976,21940 -42976,O=C1NC(=O)C(CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.0762998,27756 -42986,CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2cc(C)ccc21,0,0.7219779,1874 -42988,Brc1ccc(C=Nc2ccc3c(c2)OCCOCCOCCO3)s1,0,0.5971617,4052 -43007,CCC(C)(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1,0,0.15400644,22030 -43013,O=C1NC(=O)C(CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.0762998,27757 -43020,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.4216596,8175 -43021,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12,1,0.70036376,2214 -43024,O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1,1,0.6581502,2896 -43035,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.36998457,9954 -43038,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2,0,0.20307183,18384 -43043,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CC1NC(=O)NC1=O,0,0.08585768,27162 -43045,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.27122298,14170 -43052,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,0,0.34197918,10991 -43065,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.16664001,21070 -43072,O=C1c2ccccc2C(=O)c2cc(NC(=O)C3CC3)ccc21,0,0.32173446,11848 -43075,CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1,0,0.78541267,1028 -43077,Cc1ccc2nc(-c3cccnc3)c(NC3CCCC3)n2c1,0,0.64506054,3121 -43083,O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1,0,0.8870738,163 -43086,O=c1cc(/C=C/c2ccccc2)oc2c1ccc1ccccc12,1,0.9226035,40 -43089,CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1,0,0.097864434,26358 -43091,Cc1ccc(Cl)cc1NC(=O)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.22791538,16760 -43095,O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.10449187,25845 -43102,Cc1cc(/C=C2\Cc3ccccc3C2=O)c(C)n1-c1ccccc1,1,0.85639626,329 -43105,O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1,0,0.55810285,4857 -43106,O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1,1,0.76126444,1301 -43111,CCc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1cccs1,0,0.8168534,673 -43113,COc1cc(C(=O)N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)cc(OC)c1OC,0,0.7288913,1777 -43123,O=C1N/C(=C\c2ccsc2)C(=O)N1Cc1ccc(F)cc1,0,0.6264848,3472 -43133,O=C(N/N=C\c1ccccc1OCc1ccccc1)c1ccco1,0,0.6526114,2979 -43136,Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1,0,0.5890988,4209 -43137,O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1,1,0.35156694,10636 -43144,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1c2ccccc2Oc2ccccc21,1,0.7309433,1751 -43162,CCCCC(CC)C1OCC(C[N+]2(C)CCOCC2)O1,0,0.22801618,16749 -43163,COc1ccc(C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)O2)cc1,0,0.8256332,589 -43183,C/C(CCC1CC(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,0,0.32984972,11483 -43191,CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.6017655,3959 -43196,O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.33398244,11323 -43204,O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2Cl)n1,0,0.23429185,16353 -43206,COc1ccc(/C=C/c2cc(=O)c3cc(Cl)ccc3o2)cc1,1,0.92087424,44 -43222,COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC,0,0.34099373,11031 -43241,COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(C)nc3c2cc1OC,0,0.7440167,1538 -43265,Brc1csc(C=Nc2ccc3c(c2)OCCOCCOCCOCCO3)c1,0,0.6278178,3439 -43271,CCCCc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1,0,0.72964036,1770 -43282,COc1cccc(/C=C2\N=C(c3cncc(Br)c3)OC2=O)c1,0,0.789002,977 -43285,Clc1cncc(Cl)c1N/N=C/c1ccncc1,0,0.4886167,6438 -43291,COc1cccc(-n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)c1,0,0.14170144,23044 -43313,CCOc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OC(=O)c1ccco1,0,0.7692627,1208 -43324,Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3C)o2)c([N+](=O)[O-])c1,0,0.6786554,2557 -43338,Cc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12,0,0.2621699,14683 -43341,Cc1ccc2nc(-c3cccnc3)c(NC3CCCCC3)n2c1,0,0.69813716,2243 -43357,CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1,0,0.5549981,4920 -43358,CN(c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)COc1ccccc1)C1CCCCC1,0,0.4178156,8299 -43372,CC1(C)OC2OC(C(=O)N/N=C/c3ccccc3F)C3OC(C)(C)OC3C2O1,0,0.4055447,8700 -43381,O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1,0,0.29151908,13171 -43385,COc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1,0,0.8408636,456 -43400,Cc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2C)cc1,0,0.41055003,8517 -43402,COc1ccc(-c2cnnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1,0,0.8452706,421 -43409,COc1ccc(-n2nc(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1,0,0.7773413,1136 -43410,O=[N+]([O-])c1ccc(OCc2cccc(COc3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.5841457,4311 -43439,CN1CCC/C1=C/C=C1\SC(=S)NC1=O,0,0.64101374,3184 -43444,Cc1ccc(N2C(=O)C3C4C=CC(CNC(=S)Nc5cccc(Cl)c5)(O4)C3C2=O)cc1,0,0.46272847,7050 -43449,O=C(c1cccnc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1,0,0.66987836,2699 -43453,Cc1nnc(Sc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)s1,0,0.44811353,7430 -43458,O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCc1cccnc1,0,0.21863157,17315 -43460,O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.16664001,21071 -43464,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCCCC2)c1C,0,0.1564949,21849 -43469,COc1cccc(NC(=S)N(Cc2ccco2)C(C)c2ccco2)c1,0,0.5149488,5821 -43477,O=C(CN1N=C(c2ccccc2)CCC1=O)NCCCN1CCc2ccccc2C1,0,0.24845362,15466 -43492,O=C1Nc2ccccc2N(O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24713211,15539 -43497,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccco2)CC1,0,0.6961732,2282 -43498,CC1=C(C(=O)OC2CCCCC2)C(c2cccs2)n2c(nc3ccccc32)N1,0,0.4536988,7274 -43516,CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-],1,0.6572742,2915 -43517,COc1ccc(OC)c(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)c1,0,0.658893,2886 -43518,C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2[C@]1(C)CCC(=O)O1,0,0.49060285,6389 -43519,CN(C)N1C(N)=C(C#N)C(c2cccc3ccccc23)C2=C1CC(c1ccccc1)CC2=O,1,0.7444233,1532 -43521,S=C(Nc1cccnc1)NC1CCCCCCC1,0,0.20554216,18221 -43524,Cc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1,0,0.2937314,13076 -43525,CCOc1ccc(CC(=NCCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.668404,2723 -43550,O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.851487,368 -43555,CCOc1nc(NC(=O)NC(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.47906837,6650 -43556,Cc1cc([N+](=O)[O-])cc2c1-c1ncccc1C2=Nc1ccccc1,0,0.8082097,758 -43579,O=C(Nc1ccc2ccccc2c1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.74425954,1535 -43581,CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)CC1,0,0.14298615,22941 -43592,COc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1,1,0.7977508,873 -43601,Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ncccn12,0,0.32398567,11739 -43618,O=C(NN=C1CCCCCC1)C(=O)Nc1cccc(Br)c1,0,0.20867965,17985 -43620,CC1CCN(c2ccc(/C=N\Nc3nncn3N)cc2[N+](=O)[O-])CC1,0,0.50221235,6137 -43625,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cn2nnnc2N)CCCCC1,0,0.13154289,23806 -43632,COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1,0,0.41703594,8320 -43636,Cc1ccc(C(NC(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.72642887,1810 -43637,O=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1,0,0.6239939,3527 -43663,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1,0,0.1364308,23449 -43664,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CC1,0,0.1717552,20653 -43665,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCN1CCOCC1,0,0.15267837,22138 -43695,O=C(CNc1cccc2ccccc12)N/N=C/c1cccc(Oc2ccccc2)c1,0,0.70262,2183 -43696,C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2cccc3ccccc23)C1,0,0.2798374,13735 -43705,O=C(N/N=C/c1ccncc1)c1cc(Br)ccc1OCc1ccccc1,0,0.53964835,5248 -43713,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccc2OC)on1,0,0.8528548,355 -43717,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)N3CCOCC3)cc2)cc(OC)c1OC,1,0.2733458,14072 -43721,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2ccco2)cc1,0,0.21872337,17313 -43735,COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OS(=O)(=O)c1ccccc1,0,0.3188664,11978 -43736,CCN=C1S/C(=C\c2sccc2C)C(=O)N1CC,0,0.5429928,5174 -43737,CCOc1ccc2nc(C(=O)N3CCCC(C)C3)sc2c1,0,0.11184794,25287 -43741,O=C1c2cc(N3CCCC3)c([N+](=O)[O-])cc2C(=O)N1c1ccccc1,0,0.60387653,3903 -43750,Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1,0,0.5129987,5872 -43753,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C,0,0.27088374,14188 -43754,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C,1,0.50339246,6111 -43758,N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1Cl,1,0.85328704,354 -43759,C[N+]1(C)CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C2)C1,0,0.18757088,19474 -43764,CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc2nc(C)oc12,0,0.47039834,6859 -43766,Cc1nc(Cl)c(C(=O)NC(=O)NCc2ccccc2)c(C)c1Cl,0,0.43943846,7656 -43774,Cc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12,0,0.4057469,8692 -43785,CC1=CC(C)C2(CO)COC(c3cccnc3)C1C2C,0,0.26112315,14731 -43804,COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCN(C=O)CC2)cc1,0,0.4050536,8709 -43806,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCOCC1,0,0.09157819,26786 -43819,O=C(NCc1cccnc1)c1cc(Sc2ccccc2Cl)nc2ccccc12,0,0.70516306,2139 -43821,N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1,0,0.71940273,1911 -43826,CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F,0,0.43065658,7911 -43827,CC(c1ccccc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1,0,0.32900932,11520 -43828,O=C(NCCOc1ccccc1)c1cc(C(=O)NCCOc2ccccc2)cc([N+](=O)[O-])c1,0,0.2666461,14447 -43830,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1,0,0.45173636,7327 -43832,CCOc1cc(/C=N/NC(=O)c2cccs2)ccc1OC(=O)N1CCOCC1,0,0.19278091,19089 -43834,O=C(N/N=C/c1cccc(OC(=O)N2CCOCC2)c1)c1cccs1,0,0.11158437,25313 -43835,O=C(C1=NNC2C(=O)N(c3ccccc3)C(=O)C12)c1nc(Cl)ccc1Cl,0,0.3007127,12765 -43847,COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1c(C)no[n+]1[O-],0,0.64994,3019 -43855,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1,0,0.32123375,11872 -43875,COc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,0,0.45844093,7163 -43877,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccs2)c2cccc3cccnc23)cc1,0,0.54496944,5130 -43891,COc1ccccc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.6985574,2236 -43901,N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SC=C(c3ccccc3)N12,1,0.8773954,212 -43905,C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,0,0.15280664,22127 -43909,COc1ccc(/C=C/C(=O)c2oc3ccc(F)cc3c2C)cc1,0,0.9414343,14 -43910,O=C(CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1,0,0.10005402,26195 -43914,Cc1ccc(N(Cc2ccc(C(=O)NN=C3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C,0,0.3146311,12174 -43925,Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2,0,0.7331201,1707 -43926,CS(=O)(=O)N(Cc1ccc(C(=O)NN=C2CCCC2)cc1)c1ccccc1,0,0.22188875,17110 -43947,Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.20830423,18011 -43948,CCOc1cccc2c1OC1(CCCCC1)N1N=C(c3cccnc3)CC21,0,0.5353672,5348 -43949,COc1ccc(/C=C2/Sc3ccc(C(=O)N4CCc5ccccc5C4)cc3NC2=O)cc1,0,0.87656903,214 -43950,O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1,0,0.5892516,4203 -43965,Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.3359097,11247 -43972,O=C(c1ccc(=O)[nH]c1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.09852932,26304 -44006,O=C(NC1CCCC1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.103894375,25894 -44037,Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCCC3,0,0.6572307,2916 -44039,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NC(c1ccccc1)c1ccccc1,0,0.51686394,5765 -44061,CCc1ccccc1NC(=O)CC1CS(=O)(=O)CC1CC(=O)Nc1ccccc1CC,0,0.17604288,20313 -44062,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1,0,0.18609087,19587 -44070,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.63519734,3283 -44071,COc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c(C(=O)O)c1OC,0,0.49645406,6268 -44076,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1,0,0.45258388,7304 -44096,O=C(NCCO)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.10042984,26168 -44105,O=C1CSC(=S)N1N=C1CCCCCC1,0,0.28539768,13466 -44127,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCCC1,0,0.2673413,14408 -44130,O=C1C(CCCNC(=S)NCc2ccccc2)NC(=S)N1Cc1ccccc1,0,0.40070808,8842 -44131,Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1C,0,0.74978584,1456 -44141,Cc1cc(C)n2nc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)nc2n1,1,0.54324657,5167 -44149,CCOC(=O)c1cc2c(nc1NC(=S)NCc1ccccc1)CCCC2,0,0.37791058,9650 -44152,CC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.7316696,1735 -44159,O=C(/C=C/c1ccccc1)n1cnnc1SC/C=C/c1ccccc1,0,0.37123019,9915 -44160,C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,1,0.86848843,256 -44166,COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC,0,0.5061564,6045 -44169,Nc1nc(NCc2ccco2)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.41490757,8376 -44170,C/C(=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1cccs1,0,0.44563717,7501 -44179,CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1,0,0.53950906,5253 -44194,CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1,0,0.5616172,4759 -44200,O=C(Nc1ccc[n+](CC(=O)c2cccc3ccccc23)c1)c1ccccc1,0,0.3141223,12196 -44204,N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccco1,0,0.583988,4314 -44213,Cc1ccc(C=Nc2cn[nH]n2)c(O)c1,0,0.39325732,9101 -44218,O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1,0,0.90092665,102 -44221,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.17431223,20460 -44222,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.11743064,24856 -44227,O=C(COc1cccc2ccccc12)NNC(=O)c1cnccn1,0,0.09024746,26873 -44230,Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12,1,0.55612564,4897 -44251,O=C(N/N=C/c1cccc(OCC(=O)N2CCCC2)c1)C(=O)Nc1ccccc1F,0,0.16469802,21231 -44252,O=C(N/N=C\c1ccc(OCC(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1F,0,0.1581426,21713 -44275,Cn1c(-c2ccccc2)c[n+]2c1-c1ccccc1C2,0,0.5842637,4309 -44282,O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1Br)c1cccc2ccccc12,0,0.6054498,3871 -44290,COCc1cc(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)c1C#N,0,0.41055667,8516 -44291,COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F,0,0.85048693,378 -44298,COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC,0,0.48934692,6419 -44304,Cn1cnc([N+](=O)[O-])c1Oc1ccc2ccccc2c1,1,0.69929695,2227 -44305,CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1,0,0.46057484,7092 -44309,c1ccc(-c2cnn3c(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1,0,0.67312044,2646 -44310,O=C(Cn1c(=S)[nH]c2ccccc21)c1ccccc1,0,0.3820633,9503 -44318,CC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1,1,0.6255837,3492 -44336,Cc1c(N=Nc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.10341667,25924 -44349,Cc1c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc2c3c(c(=O)oc12)CCC3,0,0.65800726,2899 -44359,COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccccc5)c4cc23)cc1F,1,0.7809146,1086 -44360,Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCC3,0,0.65125656,3000 -44372,Fc1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1,0,0.8152157,689 -44395,CC1(C)Cc2c(sc3ncnc(NNC(=S)NCc4ccccc4)c23)CO1,1,0.5864896,4262 -44396,N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2,0,0.748614,1472 -44408,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(CSc2ccccn2)c1,0,0.5278455,5510 -44410,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1CSc1ccccn1,0,0.52749383,5519 -44413,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.4992533,6211 -44417,O=C(NN1CCOCC1)c1cccc2ccccc12,0,0.22290488,17048 -44424,COc1ccc(/C=C\C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1,0,0.37614277,9731 -44429,CCOc1ccc(CNC(=S)N/N=C/c2ccncc2)cc1,0,0.26402444,14571 -44432,CCn1c(O)c(N=NC(=O)C2C(=O)NCC2c2ccccc2)c2ccccc21,0,0.20604739,18182 -44433,Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.43587175,7755 -44447,CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.5757804,4484 -44456,COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC,1,0.8931468,137 -44459,Cc1ccc(C(=O)N(Nc2nc3ccccc3s2)C(=O)c2ccc(C)cc2)cc1,0,0.7841641,1050 -44473,O=C(/C=C/c1ccccc1)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,1,0.78196853,1071 -44479,O=[N+]([O-])c1cc2oc3c(c2c(C=NCc2ccccc2)c1O)CCCC3,0,0.7676625,1234 -44480,O=C(N/N=C/c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O)c1ccccc1,0,0.1994591,18628 -44483,N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)N1CCN(c2ccccc2)CC1,0,0.7131067,2031 -44493,CCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O,0,0.108573206,25559 -44503,O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(OCc6ccccc6)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2,0,0.48147336,6601 -44505,COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7068047,2105 -44516,CCOC(=O)C(NC(=O)Nc1ccc(Cl)cn1)(Oc1ccc(F)cc1)C(F)(F)F,0,0.34932086,10720 -44536,COc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1,0,0.4138636,8410 -44538,O=C(NCCN1CCOCC1)C(=O)NCC1CCCO1,0,0.14531001,22734 -44541,O=C1NC(=O)C(=C2CCCCCC2)S1,0,0.1317449,23789 -44553,Nc1nonc1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.22727373,16804 -44562,CCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1,0,0.35601756,10479 -44572,O=C(N/N=C/c1cccnc1)c1cc2ccccc2o1,0,0.53098977,5443 -44574,CCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccccc1)C(F)(F)F,0,0.24819139,15480 -44576,Cn1cc(C2CC(c3ccccc3)=NN2C(=O)c2ccccc2)c2ccccc21,1,0.77598923,1150 -44581,Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O,0,0.39915767,8892 -44593,Nc1nnn(CC(=O)N/N=C/c2cccc3ccccc23)n1,0,0.15102357,22265 -44597,O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccccc1,0,0.4576105,7183 -44608,CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12,1,0.8245526,604 -44611,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.11918378,24703 -44627,CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccc([N+](=O)[O-])c1,0,0.23217708,16480 -44629,COc1ccc(CNC(=O)/C(C#N)=C2\N=C(NC(=O)c3cccs3)c3ccccc32)cc1,0,0.7134626,2024 -44635,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCC1c1cccnc1,0,0.26998663,14252 -44639,O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCCCC1,0,0.13884549,23253 -44654,COc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1,1,0.6027611,3939 -44666,O=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2,1,0.8131077,715 -44669,Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O,0,0.40866166,8591 -44671,O=C(NC(=S)N1CCOCC1)C12CC3CCC(CC(C3)C1)C2,0,0.07721585,27705 -44673,COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1,1,0.7943502,908 -44674,O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1,0,0.7424304,1562 -44675,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)c1,1,0.8518189,367 -44710,O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,1,0.516439,5778 -44713,Cc1cccc(C)c1NC(=O)C1(N2C(=O)CC2c2ccccc2)CCCCC1,0,0.16559504,21156 -44716,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2S(=O)(=O)c1ccc(C)cc1,1,0.74846995,1475 -44720,Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1,1,0.5805504,4379 -44734,Cc1nn2c(SCC(=O)c3cccs3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.8346334,500 -44748,Cc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)o1,1,0.74564636,1510 -44766,O=C(CC1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccc(Br)cc1,0,0.5826981,4342 -44783,O=c1[nH]cnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,0,0.78756475,1000 -44788,O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccccc1,0,0.49304706,6345 -44789,Cc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1C,0,0.7688537,1213 -44794,Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4s3)cn12,0,0.5412832,5210 -44802,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccccc1,0,0.28583825,13438 -44805,O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2cccs2)c1,0,0.62121916,3576 -44809,Nc1c(C(=O)NCCC2=CCCCC2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.4461688,7483 -44830,CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.18475784,19692 -44835,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1,0,0.34779575,10772 -44850,COc1ccc(-c2[nH]c(-c3cc(OC)c4c(c3)OCO4)nc2-c2ccccc2)cc1,1,0.8579207,321 -44861,O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12,0,0.78673697,1012 -44873,Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1C,0,0.39881775,8906 -44898,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)C(=O)N(C)C2=O,0,0.24080952,15931 -44941,Cc1nc(C(F)(F)F)nc(Nc2ccc(N=Nc3ccccc3)cc2)c1C#N,0,0.7926296,938 -44949,CN1c2ccccc2C2(C)CCCC3=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4OC312,0,0.52941096,5469 -44955,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1,1,0.7175559,1954 -44960,CCc1nnc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)s1,0,0.57733077,4437 -44961,COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2,0,0.18087472,19966 -44967,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.58376205,4322 -44981,CCN(Cc1ccccc1)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1,0,0.7181557,1942 -44990,O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nc2ccccc2s1,0,0.6901998,2361 -44995,Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccco3)nc21,0,0.12476082,24298 -45007,O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1,1,0.82950705,552 -45016,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1,0,0.3118016,12301 -45019,O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12,0,0.21529807,17540 -45022,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)c1,0,0.76087946,1309 -45026,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCC(C)CC2)cc1OC,0,0.42968228,7937 -45033,Cn1c(N/N=C/c2cccs2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.5892574,4202 -45035,O=C(OCc1ccccc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1,0,0.24322718,15774 -45037,CON1C(=O)C(=O)N(OC)C2CCCCCC21,0,0.18501651,19674 -45050,Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NC4CC4)sc3c2)nnc1-c1ccccc1,0,0.30316254,12660 -45051,COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)c1,0,0.4031431,8757 -45067,CC1(C)C(=O)OC(c2cccn2-c2ccc([N+](=O)[O-])cc2)C2(CCCCC2)C1=O,0,0.31642917,12099 -45068,CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccn1-c1ccc([N+](=O)[O-])cc1,0,0.36825982,10022 -45074,CC1(C)C(=O)OC(c2cccn2-c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O,0,0.3652546,10112 -45092,Nc1nc(NCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.68454987,2467 -45105,O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1cccnc1,0,0.3749772,9782 -45107,CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CCC3,1,0.8308728,540 -45119,C/C(=N/NC(=O)c1cccs1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.50448203,6076 -45126,Cc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1,0,0.60606647,3859 -45145,O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1,0,0.5771038,4445 -45147,Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c2c1CCCC2,1,0.87759715,211 -45155,N#C/C(C(=O)NCCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21,1,0.6037023,3911 -45159,Cc1ccccc1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl,0,0.5858982,4279 -45162,Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1,1,0.8948006,131 -45193,O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl,0,0.16893478,20873 -45205,COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4C3[C@H]2[N+](=O)[O-])cc1,0,0.51141304,5908 -45219,CN(C(=S)SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1)C1CCCCC1,1,0.18084174,19971 -45232,O=c1c(/C=N/N2CCOCC2)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1,0,0.5154095,5807 -45239,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1,0,0.6819803,2506 -45241,CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2,0,0.55758876,4871 -45251,CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.4463699,7481 -45258,CCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1,1,0.6573003,2914 -45265,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1cccnc1,0,0.1878969,19451 -45268,O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/N1CCOCC1,0,0.13676746,23416 -45283,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2ncccc2c1,0,0.56228703,4743 -45287,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2cccs2)N1O,0,0.24054836,15954 -45293,CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(CC3CCCO3)C2=O)cc1,0,0.3328026,11365 -45320,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(COc4ccccn4)c3)cnc12,0,0.6624598,2835 -45345,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.43314597,7830 -45346,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCCCC1,0,0.15339687,22073 -45349,O=C1N=C(N2CCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1,0,0.67444056,2619 -45355,Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1,0,0.91952515,50 -45365,COc1ccc(CC(=O)NNC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.12644172,24173 -45373,CCn1c(SCC(=O)N=Nc2c(O)[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1,0,0.6696919,2704 -45380,COc1cc2oc(=O)c3c(c2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3,0,0.38829115,9290 -45386,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.40018204,8867 -45392,CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C,0,0.36630723,10081 -45394,O=C(N/N=C/C(Br)=C\c1ccccc1)c1ccc2nc[nH]c2c1,1,0.80303085,809 -45402,Cc1ccc(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1C,0,0.82903934,560 -45418,CCCc1cc2c(OC(=O)CC)c(-c3ccc(C(=O)OCC)o3)c(=O)oc2cc1OC,1,0.5343238,5369 -45422,O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1O,1,0.8906073,148 -45423,Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c1,1,0.8913532,144 -45448,CC(C)Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2,1,0.31552514,12138 -45454,O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)NC1CCCCC1,0,0.10496692,25812 -45472,O=C1C=CC(=O)N1N(c1ccccc1)c1ccccc1,1,0.67888045,2550 -45481,O=C1N=C(N2CCCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1,0,0.69084764,2347 -45483,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C1CCCCC1,0,0.17821336,20154 -45500,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/C=C/c3ccco3)s2)cc1,0,0.51207435,5899 -45503,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1,0,0.57773346,4432 -45527,O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1Cl,1,0.68767065,2410 -45532,CC(NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl,1,0.625422,3500 -45543,CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl,0,0.8010766,840 -45551,Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.90871245,79 -45557,O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1,0,0.32063812,11904 -45595,O=C(/C=C/c1ccco1)N/C(=C\c1ccco1)C(=O)NCCc1nc2ccccc2[nH]1,0,0.3172644,12053 -45602,COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1,0,0.7995654,855 -45603,CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N1CCCCC1,0,0.17492473,20400 -45610,C=C(C(=O)c1ccccc1)C(C)C(=C)C(=O)c1ccccc1,1,0.31440145,12186 -45613,O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1,0,0.6947638,2297 -45618,O=C(N/N=C/c1cccs1)c1cc(-c2cccc3ccccc23)n[nH]1,1,0.8329018,514 -45632,CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(=O)NC2CCCCC2)N1,1,0.75129646,1437 -45633,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)o1,0,0.8127306,719 -45638,CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1,0,0.624588,3517 -45639,CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1,0,0.7361599,1659 -45654,Cc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1,0,0.234769,16326 -45658,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1N=NN1CCSCC1,0,0.481006,6612 -45662,C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O,0,0.4922403,6360 -45667,Cn1nc(C(=O)N2CCOCC2)c([N+](=O)[O-])c1C(=O)N1CCOCC1,0,0.04843573,28886 -45673,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCC5CCCO5)ncnc4c23)CO1,1,0.82756895,575 -45676,CCOC(=O)/C=C1\Nc2ccccc2OC1=O,0,0.36138383,10258 -45680,C=C(C(=O)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1,1,0.5168424,5767 -45696,Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3nc(C)sc32)cc1,0,0.616492,3670 -45698,CC1(C)CC(=O)c2cc3c(nc2C1)CC(C)(C)CC3=O,0,0.42623663,8044 -45702,COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccccc2OC)cc1,1,0.88923657,155 -45717,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc3ccccc23)n[nH]1,1,0.8895486,154 -45719,CC(/C=N/NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)=C\c1ccccc1,1,0.890451,150 -45724,O=C(NC(=S)N1CCOCC1)C12CCC3CC(CC(C3)C1)C2,0,0.11225546,25259 -45730,COc1ccc(/C=C/C(=O)N/C(=C\c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.36365345,10165 -45760,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccco2)n(C)c1=O,0,0.13330783,23682 -45770,COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1OC,0,0.38507098,9408 -45777,Cn1cccc1/C=C1\SC(=O)N(c2ccccc2)C1=O,0,0.644766,3128 -45792,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc2cccnc12,0,0.31108823,12331 -45796,CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(CC1=O)C2(C)C,0,0.26878807,14314 -45809,CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1,0,0.83164513,527 -45812,O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21,0,0.47445086,6765 -45818,Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccc(F)cc3)c(=O)[nH]c2=O)N1,0,0.6739437,2633 -45822,N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1,0,0.7192817,1914 -45827,Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O,0,0.600416,3983 -45834,C=C(CCC(=O)c1ccccc1)C(=O)c1ccccc1,1,0.26045674,14775 -45840,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.43107936,7894 -45848,C(#CCN1CCC(Cc2ccccc2)CC1)COCCOCc1ccccc1,0,0.3125645,12266 -45864,CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1,0,0.56273925,4739 -45866,Cc1ccc2c(c1)C(=NC1CCCCC1)c1cc3ccccc3nc1-2,0,0.88869584,158 -45881,O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl,0,0.46656182,6946 -45890,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,0,0.32284784,11798 -45894,CC1=[N+](C)N(c2ccccc2)C(=O)C1N=Cc1c(Cl)cccc1Cl,0,0.61087537,3766 -45900,Cc1ccc(NNC(=O)C(=O)N2CCCCC2)cc1,1,0.21660121,17454 -45902,O=C(NNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.22631429,16862 -45904,COC(=O)Cn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21,0,0.5189475,5709 -45921,N=c1c2c(ncn1Cc1ccco1)Oc1ccc3ccccc3c1C2c1ccccc1,1,0.8470386,406 -45926,O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1,0,0.4024137,8780 -45934,CC12CCC(C(=O)N(CC(O)CN3CCCCCC3)C1=O)C2(C)C,0,0.113244146,25184 -45940,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1,0,0.7147516,2001 -45942,O=C(NC1CCCCC1)C1(c2ccccc2)CC1(Cl)Cl,0,0.40694967,8653 -45964,COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccccc3)cc12,0,0.7107346,2061 -45967,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1,0,0.1643315,21263 -45983,Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(=O)n(C)c1=O,0,0.10336258,25930 -45984,COc1ccc(CC(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.233587,16400 -46003,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NCCS2)cc1,0,0.6214816,3573 -46005,CCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O,1,0.8936527,136 -46007,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1,0,0.21975678,17244 -46021,CC(/C=C1\SC(=S)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1,0,0.80388105,802 -46028,CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13337493,23677 -46031,Cc1cc(OC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c(=O)[nH]1,0,0.26955977,14272 -46033,Cc1nc2c(ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc32)s1,1,0.71638477,1969 -46034,C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21,0,0.51639736,5781 -46035,NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)CCCC2,0,0.2686222,14326 -46042,Cc1ccccc1-c1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.45059702,7354 -46052,Cc1cc(OC(=O)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.35818756,10393 -46056,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1,0,0.25403363,15127 -46068,Cn1c(NNC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O,0,0.13970196,23189 -46069,COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1,1,0.71487963,1998 -46070,O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.7556632,1383 -46087,CNC(=O)c1ccsc1NC(=O)c1sc2ccccc2c1Cl,1,0.36987206,9961 -46093,O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1c(Cl)cccc1Cl,1,0.5622743,4746 -46095,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.16864952,20897 -46105,Nc1nc(NCC2CCCO2)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.27736855,13868 -46142,Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O,0,0.5740468,4511 -46156,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc4ccccc4c3)cc12,1,0.722003,1873 -46159,CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3382858,11153 -46165,NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2,0,0.67813295,2566 -46168,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1=COCCO1,0,0.75401604,1404 -46172,COCCn1c(=NC(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.797063,882 -46174,O=C(Nc1nc(-c2cccs2)cs1)C1=COCCO1,0,0.3528759,10585 -46177,CN(CCO)c1cc(N2CCN(C(=O)c3ccco3)CC2)c2nonc2c1[N+](=O)[O-],0,0.4299493,7929 -46196,CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2,0,0.49761155,6245 -46197,Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)n(C)c1=O,0,0.12505299,24276 -46216,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1,0,0.6927141,2319 -46219,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.14416616,22824 -46226,COCCn1c(=NC(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21,0,0.6799561,2536 -46228,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCOCC1,1,0.6603376,2862 -46234,Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1,0,0.7890266,976 -46241,Cc1ccc(NC(=O)NC(=O)N(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.12953474,23958 -46244,O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1cc2ccccc2oc1=O,0,0.32033905,11913 -46284,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(=O)N2,0,0.19130944,19202 -46293,O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1=COCCO1,0,0.71072835,2062 -46296,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1/C=C/c1ccccc1,0,0.7976803,874 -46300,O=C(NCCc1ccccc1)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.45891458,7149 -46301,CC(=O)Nc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1,0,0.6387188,3225 -46308,O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc4ccncc4c3)c1=O)=N2,0,0.6047737,3886 -46327,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2,0,0.1559315,21902 -46349,O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1,0,0.28668654,13400 -46358,Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccc2F)CC1,0,0.63001204,3393 -46362,Cc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1,0,0.5241527,5594 -46363,Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1,0,0.5449108,5132 -46366,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.42067376,8202 -46402,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,0,0.7352638,1675 -46407,O=C(Cc1cccs1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12,1,0.7879674,994 -46420,CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCCC2,0,0.6144852,3706 -46432,O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1,0,0.41902366,8264 -46434,CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1,1,0.9082157,81 -46453,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C,0,0.8593079,306 -46464,Cc1ccccc1-c1nnc(NC(=O)c2cc3ccccc3oc2=O)s1,0,0.6608561,2855 -46470,Cc1nnc(SCc2cccc3ccccc23)n(N)c1=O,0,0.070375174,28055 -46510,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1,0,0.8044363,795 -46515,O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2ccccc2c1,0,0.55731976,4879 -46546,O=C(NC(c1ccccc1)c1ccccc1)C1(c2cccs2)CCOCC1,0,0.36525136,10113 -46549,O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl,0,0.8938294,135 -46575,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,0,0.70306635,2169 -46577,O=C1C(=O)N(CNc2cccnc2)c2ccccc21,0,0.3926584,9122 -46580,COC(=O)C1=C(NC(=O)COc2ccc(Cl)cc2Cl)CCS1,0,0.26768377,14384 -46591,COC(=O)C1=C(NC(=O)C2CCCCC2)CCS1,0,0.22928189,16661 -46659,COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccccc2)cc1,0,0.74899274,1469 -46672,Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2s1,0,0.45119128,7338 -46683,O=C(CCc1ccccc1)Nc1nnc(-c2ccccn2)o1,0,0.19753441,18762 -46692,O=C(Cc1cccs1)Nc1nnc(SCc2cccc3ccccc23)s1,0,0.39086607,9193 -46696,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1-c1nc2ccccc2s1,0,0.69999504,2220 -46708,CC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1,0,0.10500783,25807 -46710,O=C(Nc1nnc(-c2ccncc2)o1)C1CCCCC1,0,0.1692879,20848 -46739,Cc1cccc(CSC2=NN3CCCC(=O)N=C3S2)c1,0,0.31093645,12337 -46741,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCCC2,0,0.3895475,9247 -46768,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc2ccccc2c1,0,0.16135599,21485 -46773,OC(COCc1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1,0,0.27291647,14089 -46775,Cc1cs/c(=N\N=C\c2cccc([N+](=O)[O-])c2)n1Cc1ccco1,0,0.5624329,4740 -46776,Clc1ccc2nc(-c3ccncc3)cc(-c3ccccc3)c2c1,0,0.80224884,819 -46781,O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1,0,0.6962187,2278 -46789,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc2c1OCO2,0,0.3364413,11224 -46817,COc1ccc(/C=C2\SC(=N)N(c3nccs3)C2=O)cc1OC,1,0.6056558,3868 -46825,CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.41547245,8357 -46832,O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1,0,0.49054384,6390 -46835,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2CCc2ccccc2)cc1,0,0.2702365,14233 -46857,CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2ccccc2Cl)C1,0,0.21526279,17542 -46860,Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccccc1)CC2,0,0.73274446,1711 -46861,COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c(OC)c1,1,0.6980908,2244 -46870,O=C(NC1CCCCC1)c1sc(N2CCOCC2)nc1-c1ccccc1,1,0.38363403,9450 -46873,CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCCC3)c2c1,1,0.7380701,1620 -46883,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1,0,0.35178593,10625 -46899,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23740052,16155 -46915,COc1cc(OC)cc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2cccc(OC)c2)c1,0,0.44194716,7598 -46916,O=C(NC(C(=O)c1ccccc1)N1CCCCCC1)c1ccco1,0,0.13591708,23478 -46942,COC(=O)C1=C(NC(=O)COc2ccc3ccccc3c2)CCS1,0,0.2571039,14957 -46943,CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1,0,0.14662702,22623 -46944,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1)c1cccc2ccccc12,0,0.47075114,6844 -46948,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1,0,0.111357324,25332 -46949,O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1ccccc1,0,0.36434963,10142 -46965,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)N1CCCC1,0,0.039450508,29081 -46991,O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)CC1,0,0.49689198,6259 -46996,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nccs4)nn23)cc1OC,0,0.14555913,22712 -47015,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sccc2C(=O)NN(C)C)cc1,0,0.31382108,12205 -47022,O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1,0,0.17886119,20104 -47034,CC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1,0,0.7594969,1331 -47037,Cc1oc2c(c1C(=O)N1CCC(C)CC1)C(=O)c1ccccc1C2=O,0,0.27631086,13922 -47038,COc1cccc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)c1,1,0.6521897,2987 -47053,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(-c2ccccc2)cc1,1,0.83077866,542 -47065,Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Br)o2)cc1,0,0.46417516,7006 -47069,CSc1nnc(C)c(=O)n1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11251625,25234 -47071,O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12,1,0.7848928,1038 -47073,Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1,1,0.8197688,644 -47074,Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.6010771,3970 -47075,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.39168516,9157 -47078,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3853834,9395 -47080,Cc1sc(NC(=O)c2ccccc2)c(C(c2ccccn2)N2CCN(CCO)CC2)c1C,0,0.62573737,3484 -47092,CCOc1cccc2c1OC(c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)CC21,0,0.7074079,2096 -47111,O=C(c1cccc2ccccc12)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.41991606,8227 -47115,Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3050658,12584 -47116,O=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1,0,0.18976647,19318 -47120,COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1cccs1,0,0.4943223,6321 -47123,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)cc1,0,0.32141954,11861 -47140,COc1ccc(-c2c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)nc(C)c2C(=O)Nc2ccccc2)cc1,1,0.66870755,2719 -47147,O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCC1,0,0.06616247,28260 -47165,O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCCC1,0,0.070768304,28042 -47168,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,1,0.25017813,15372 -47175,CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.3814003,9521 -47180,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.41456237,8386 -47181,Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1,1,0.7872751,1006 -47187,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.116986685,24898 -47192,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.096487686,26448 -47198,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.13490993,23559 -47204,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.27807286,13822 -47205,Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1,1,0.5356511,5340 -47207,CCSc1nc2c(c(=O)[nH]1)C(c1cccs1)C(C(=O)OC)=C(C)N2,0,0.30677924,12503 -47209,CC1(C)CC(=O)CC(=O)/C1=N\Nc1c(Cl)cc(Cl)cc1Cl,0,0.46304947,7039 -47213,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,0,0.5200659,5680 -47234,COc1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1,0,0.7429714,1555 -47248,COc1ccccc1NCCC(=O)OCC(=O)NC1CC1,0,0.06718849,28214 -47261,CCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCC(=O)N1CCOCC1,1,0.52135676,5646 -47262,O=C1/C(=C/c2cccs2)Cc2ccccc21,0,0.6231082,3541 -47263,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.21908315,17294 -47268,COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.81176966,726 -47273,O=C(CSc1ccc2ccccc2c1)NC1CCCc2ccccc21,0,0.47002408,6864 -47279,Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.56648016,4655 -47280,CCCN1C(=O)/C(=N\OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21,0,0.23192355,16501 -47290,O=C(COc1cccc(F)c1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.6288967,3417 -47291,O=C(Cc1coc2cc3c(cc12)CCC3)NCC1(N2CCCCC2)CCCCC1,0,0.26566944,14496 -47294,COc1ccc(OCCSc2nnc3c(Cl)cc(Cl)cn23)cc1,0,0.4856415,6504 -47300,COc1cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1,1,0.5789323,4406 -47314,Cc1noc(C)c1CN(C(=S)NC1CC1)c1ccccc1,0,0.15873566,21672 -47323,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1cccs1,0,0.10246321,25999 -47326,N=C1c2ccccc2CN1NC(=O)C1CC1,0,0.23130576,16533 -47331,COCCN(CCOC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(Cl)cc1,0,0.72740114,1795 -47369,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.89100313,147 -47372,CC1C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(C)(C)C1,0,0.12301146,24451 -47379,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1,0,0.54686844,5084 -47383,O=C(CNC1CCCCCC1)c1cccs1,0,0.26779827,14373 -47389,Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3C)cs2)cc1,0,0.33227956,11383 -47390,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2cccc(C)c2)cc1,0,0.32350373,11758 -47409,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21,1,0.60177064,3957 -47410,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.4172604,8316 -47411,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21,0,0.20337877,18371 -47412,Cc1cccc(OCCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.17156331,20672 -47414,O=C(OCC(=O)N1CCOCC1)c1ccccc1Cc1ccccc1,0,0.056624513,28641 -47423,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1,0,0.21826614,17342 -47426,COc1ccc(C(=O)NN2CC(O)=C(c3nc4ccccc4n3C)C2=N)cc1OC,0,0.52089125,5658 -47428,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C,0,0.22890858,16687 -47434,O=C(CN1CCc2ccccc21)NC(c1ccccc1)c1ccccc1,0,0.30132148,12739 -47438,CC(C)(C)C1CCC(=NNC(=O)c2cc3c(s2)CCCC3)CC1,0,0.59847003,4026 -47448,O=C(COC(=O)c1ccc2ccccc2c1)NCCCc1ccccc1,0,0.14032477,23137 -47451,CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1,1,0.9253681,37 -47457,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.14482883,22775 -47458,CCOC(=O)c1sc(/N=C/c2c(O)ccc3ccccc23)cc1C,1,0.72877204,1778 -47460,COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2cc(C)cc(C)c2)ccc1Cl,0,0.6433608,3153 -47464,CC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2,0,0.0191674,29240 -47466,Cc1ccc(S(=O)(=O)N/N=C2/CCCCC2C2CCCCC2)cc1[N+](=O)[O-],0,0.12457372,24317 -47467,O=C(COC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08874042,26981 -47471,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.10350853,25920 -47472,Oc1[nH]c2ccccc2c1N=NC(=S)NCCc1ccccc1,0,0.3165904,12086 -47482,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCCc2ccccc21,0,0.09511228,26556 -47511,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1,0,0.5130033,5871 -47515,C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1,0,0.11693898,24902 -47521,Cn1cnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.27082124,14194 -47527,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1ccc2c(c1)OCO2,0,0.4203137,8214 -47530,O=C(CSc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1,0,0.74470454,1528 -47532,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OCc2ccccc2)cc1,0,0.36059648,10291 -47543,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1,0,0.2154926,17527 -47550,O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(c2ccccc2)CC1,0,0.7152166,1992 -47555,CC(CCc1ccccc1)NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1,0,0.083208606,27334 -47562,COc1ccc(CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC,0,0.38503337,9411 -47568,O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)cs1,0,0.7201429,1896 -47572,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12,0,0.17005457,20783 -47585,COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)cc1,0,0.6561048,2935 -47590,CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)c2)cc1,0,0.5051516,6069 -47593,O=C(NN=C1CCC(c2ccccc2)CC1)c1ccccc1-n1cccc1,0,0.2992268,12833 -47597,CCCN1C(=O)/C(=N\OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccc21,0,0.49407127,6326 -47598,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.9226314,39 -47601,Cc1ccc2nc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)sc2c1,1,0.92895997,31 -47608,CC1(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CC1(Cl)Cl,0,0.29026407,13231 -47611,Cc1c(C(=O)N/N=C/c2cccs2)nc2ccccn12,0,0.53489,5357 -47623,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=C1CCCCCCC1,0,0.12173996,24538 -47632,Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.36301535,10191 -47634,Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.4694578,6880 -47646,COc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.7678959,1230 -47653,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12,0,0.1047827,25824 -47656,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1,0,0.15411922,22017 -47666,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.26800036,14360 -47669,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1,0,0.13546322,23517 -47670,CCCCN(C(=O)CC(c1ccccc1)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16529888,21178 -47674,COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC,0,0.6769049,2584 -47675,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccnc2)nc2ccccc12,1,0.8405748,459 -47680,C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc(-n2ccnc2)cc1,0,0.34872472,10744 -47689,S=C(NNc1ccc2ccccc2c1)NC1CCCCC1,1,0.39742634,8955 -47694,Cc1c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C,0,0.10232693,26017 -47701,O=C(CCCSc1nc2ccccc2[nH]1)NC(c1ccccc1)c1ccccc1,0,0.47413346,6773 -47705,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl,0,0.2898484,13249 -47706,O=[N+]([O-])c1ccc(N/N=C2/CCCCC2c2ccccn2)cc1,0,0.2873202,13374 -47719,CC1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.12834825,24047 -47720,O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl,0,0.1398661,23175 -47721,CN1CCN(C=NC2=NN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.22183333,17115 -47732,CC(C)(C)C1CCC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC1,0,0.44681603,7467 -47735,CN1/C(=C\C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21,0,0.49832305,6225 -47736,COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(N(C)C)cc3)CCC2)cc(OC)c1OC,1,0.69723135,2261 -47746,CC1(C)CC2CC(C)(CN2C(=O)NC(=O)c2ccccc2)C1,0,0.10447001,25848 -47747,O=C1/C(=C/c2cccs2)COc2ccccc21,0,0.6708545,2682 -47759,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CC(C)OC(C)C1,0,0.18293595,19809 -47771,Cc1cc(C)nc(NN=C2CCCC2)n1,0,0.15659302,21845 -47772,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1cccs1,0,0.8090785,753 -47781,O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1,0,0.095101364,26558 -47796,Cn1cccc1/C=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.31803408,12013 -47797,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.34189487,10997 -47802,COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.40903494,8577 -47804,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1,0,0.26449427,14547 -47805,O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1,0,0.3437731,10922 -47809,CCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C,0,0.1959085,18869 -47815,CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc21,0,0.32462156,11719 -47822,CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1cccc2ccccc12,0,0.181928,19888 -47837,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CC(C)CC(C)(C)C3)cc2)n1,0,0.26797315,14363 -47839,COc1ccc(CNC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.11232678,25250 -47856,COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1,0,0.42367887,8117 -47857,CCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)n(C)c1=O,0,0.20214927,18444 -47863,O=C(CSc1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1Cl,0,0.29396746,13062 -47864,CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1,0,0.63474596,3291 -47871,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.61039454,3775 -47873,C/C(=N\Nc1nc(C)cc(=O)[nH]1)C1CC1,0,0.18519917,19654 -47878,CC1CCCC(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C1C,0,0.050032422,28851 -47879,CC12COC3(C(N)=O)CC1CCC32C,0,0.13965075,23194 -47880,O=C1CCCC2(O)C1C(c1cccc(Br)c1)NC(=O)N2Cc1ccccc1,0,0.36083016,10282 -47906,C[n+]1ccccc1C1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.25208592,15254 -47911,CCCc1cc(=O)[nH]c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)n1,0,0.22688615,16820 -47913,Cc1ccccc1Nc1sc(C(=O)Nc2cccc(Cl)c2)c(N)c1C(N)=O,0,0.80247474,816 -47915,O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1,0,0.21270843,17708 -47918,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.03241751,29175 -47922,Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1,0,0.18909481,19364 -47925,N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18957606,19332 -47951,O=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2,0,0.36582604,10095 -47954,FC(F)(F)c1ccc(N=Cc2sc(N3CCOCC3)nc2-c2ccccc2)cc1,0,0.667051,2754 -47955,O=C(COC(=O)c1cccc2ccccc12)Nc1cccnc1Cl,0,0.20917083,17945 -47961,Cc1ccc(CNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1,0,0.13001053,23917 -47969,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.27019683,14237 -47970,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1,0,0.27847323,13800 -47982,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1,0,0.42907524,7957 -47984,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccc(F)cc1,0,0.71467143,2005 -47996,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1,0,0.424886,8083 -48001,O=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1,0,0.42218122,8155 -48013,N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.22994286,16614 -48014,CCc1nc(N=Nc2c(O)[nH]c3ccccc23)c2c3c(sc2n1)CCC3,0,0.74858886,1473 -48018,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccccc1,0,0.5790813,4403 -48030,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.33106965,11426 -48033,COc1ccccc1NS(=O)(=O)c1cccc(N=C2N=C(N)c3ccccc32)c1,0,0.65453494,2950 -48034,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1,0,0.48231938,6576 -48036,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08311351,27339 -48037,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08311351,27340 -48039,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.075672545,27790 -48057,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cs1,0,0.5682129,4631 -48059,Cc1ccc(C(=O)OCCc2sc[n+](Cc3ccccc3)c2C)cc1,0,0.46520153,6983 -48060,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1F,0,0.89101493,146 -48062,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)cc1,0,0.2555602,15040 -48070,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.22873671,16702 -48075,O=C(Nc1cccnc1)/C(N=Nc1cccnc1)=C(\O)c1ccccc1,0,0.20269357,18406 -48089,CCNc1nc(NCC)n2c(SCC(=O)NCC3CCCCC3)nnc2n1,0,0.11610545,24960 -48101,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2,0,0.3696633,9970 -48103,CCC1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)C1=O,0,0.20008743,18595 -48115,Cc1ccc(OCc2ccc(C#N)cc2)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1,0,0.49206835,6364 -48140,O=C1CCC/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1,0,0.30168584,12726 -48153,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.35802618,10399 -48178,COc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1OC,0,0.26051992,14772 -48181,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N(Cc1ccccc1)C(C)C,0,0.20013526,18591 -48184,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0,0.09705086,26407 -48189,COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1,0,0.5145239,5834 -48191,C/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1,0,0.28961834,13263 -48207,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCCc1ccccc1,0,0.06557569,28291 -48222,CCN(CC)c1ccc(/C=N/OCC(=O)N2CCCc3ccccc32)cc1,1,0.6965867,2273 -48229,Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccncc1,0,0.39587352,9019 -48232,CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1,1,0.8190292,651 -48234,Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1C2c1ccc(C(=O)O)cc1,0,0.57868016,4411 -48244,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C/c2c(OC)ccc3ccccc23)cc1,0,0.7693383,1206 -48249,Cc1sc2nc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C,0,0.47505152,6751 -48263,COCCNc1nnc(SC(C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)s1,0,0.54295015,5176 -48269,CC(OC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1,0,0.04794341,28900 -48272,COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=Nc1sc(N)nc1-c1ccccc1,0,0.6910832,2343 -48279,O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,0,0.1226438,24482 -48286,CCOC(=O)c1sc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1C,0,0.29468492,13025 -48307,Cn1cnnc1Sc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],0,0.10111976,26110 -48311,Cc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c(-c3cccs3)csc2n1,0,0.38388094,9444 -48316,COc1ccc(CC(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1,0,0.4592277,7136 -48328,CCOC(=O)c1[nH]c(C)c(C(=O)OCCOc2cccc(C)c2)c1C,0,0.5366588,5317 -48334,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1C,0,0.15173264,22212 -48336,O=C(CCNC(=O)c1ccccc1Cl)NCC12CC3CC(CC(C3)C1)C2,0,0.07626061,27761 -48341,N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2,0,0.7659409,1252 -48342,O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.3461041,10836 -48345,Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1,0,0.34374583,10926 -48346,O=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)NCc1cccs1,0,0.55563027,4907 -48349,C/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,0,0.36442807,10139 -48356,CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.46509254,6986 -48361,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(c3ccccn3)c3ccccn3)ccc21,0,0.421867,8165 -48362,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.5438086,5158 -48364,COc1ccc(C(C)(C)C)cc1NC(=O)CNc1cccc2ccccc12,0,0.6319552,3354 -48366,Cc1c(NC(=O)C(C)OC(=O)c2cc(Cl)nc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.18135716,19937 -48380,Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1,0,0.7376465,1628 -48393,N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.6312422,3371 -48396,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1,0,0.32891467,11525 -48408,O=C(COC(=O)C1CC(O)CN1C(=O)Oc1ccccc1)c1ccc(Br)cc1,0,0.13551596,23507 -48414,Cc1cccc(-n2cc(C#N)c(=O)[nH]c2=O)n1,0,0.4087906,8589 -48423,COC(=O)C1=C(C)NC(c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C,0,0.57318085,4533 -48428,O=C(Nc1cccc2oc(=O)ccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.45406258,7265 -48434,O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1C2CCCCC21,0,0.18010783,20020 -48438,COc1ccc(C2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1,0,0.5182904,5732 -48439,O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.6172562,3656 -48440,CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.109445125,25486 -48441,O=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1,0,0.3174197,12044 -48442,O=C(NNc1c2ccccc2nc2ccccc12)c1cc2ccccc2cc1O,0,0.8588801,310 -48452,CN1CCN(NC(=O)C2CC2)CC1,0,0.23239304,16467 -48455,Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O,1,0.80225515,818 -48461,Cc1ccc(S(=O)(=O)NN=C2CCN(Cc3ccccc3)CC2)cc1,0,0.39085582,9194 -48463,CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S,0,0.5200554,5681 -48469,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,0,0.3966995,8981 -48481,O=P(c1ccccc1)(c1ccccc1)c1nc2ccccc2s1,0,0.6279445,3433 -48483,Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.08204092,27405 -48495,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1,0,0.15051556,22295 -48497,O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.1059597,25735 -48499,CCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1,0,0.25501782,15068 -48503,O=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1,0,0.12103224,24584 -48511,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccco2)ccc1O,0,0.17151053,20676 -48521,Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1,0,0.37686703,9694 -48524,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cccs1,0,0.27209166,14128 -48526,O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,0,0.14573969,22701 -48530,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C2CC2)cc1,0,0.06664297,28241 -48531,Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1nccs1,0,0.7521465,1425 -48553,N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1,0,0.6913163,2340 -48554,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12,0,0.55739814,4878 -48563,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.5611037,4781 -48579,C[NH+]1CCC2(CC1)C(C#N)=C(N)NC([S-])=C2C#N,0,0.34584463,10848 -48581,CC1CCCCC1NC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.31187418,12295 -48591,O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.71838737,1937 -48595,Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)c3c(C)nc4ccccn34)o2)cc1,0,0.57385707,4516 -48596,CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1,0,0.31727952,12052 -48598,CC1CCC(NC(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)CC1,0,0.12004917,24640 -48599,CC1CC(C)CN(C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)C1,0,0.14185901,23034 -48602,CC1CCN(c2c(NCc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(=O)c2=O)CC1,0,0.54828125,5056 -48607,Cc1ccccc1NC(=O)Cn1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N,0,0.2857277,13447 -48614,Cc1ccc2oc(=O)c3cc(C(=O)Nc4cc(-c5cccc(F)c5)no4)sc3c2c1,0,0.69542736,2292 -48619,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccnc1,0,0.15053661,22293 -48637,O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2,0,0.61835575,3628 -48638,Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1,1,0.83028805,545 -48661,O=c1[nH]c(-c2ccccn2)cc2ccccc12,0,0.4747223,6757 -48667,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccncc1,0,0.060919825,28486 -48669,O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)N1CCOCC1,0,0.19587457,18873 -48683,O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2ccccc2oc1=O,0,0.19195864,19147 -48688,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,0,0.52469456,5584 -48691,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,0,0.6827259,2498 -48703,CC1=C(n2nnc([N+](=O)[O-])n2)C(c2cccnc2)C(C#N)=C(N)O1,0,0.17396142,20489 -48711,CC(=O)c1cn(CCCCCCCn2cc(C(C)=O)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.23787472,16121 -48714,CNS(=O)(=O)c1cnccc1N1CCN(C)CC1,0,0.16780819,20958 -48719,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3cccnc3)CC2)cc1,0,0.19626476,18845 -48734,COc1ccc(-c2nc(=S)c3c([nH]2)Oc2ccc(C)cc2C3)cc1O,0,0.7520627,1427 -48735,O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1,0,0.3008596,12760 -48737,COc1ccccc1OCc1ccc(C(=O)N/N=C/c2ccco2)cc1,0,0.5458836,5112 -48739,COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC,0,0.6725365,2660 -48745,O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1nc2ccccc2s1,0,0.2631287,14626 -48749,CC1CCN(S(=O)(=O)c2ccc(N=NC3=C(O)CC(C)(C)CC3=O)cc2)CC1,0,0.22646035,16848 -48751,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.12149191,24555 -48757,CCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O,1,0.8442832,427 -48761,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)n1,0,0.14913076,22411 -48779,Cc1cc2cc(CCNC(=O)C3c4ccccc4Oc4ccccc43)c(=O)[nH]c2cc1C,0,0.64864177,3044 -48780,COc1ccc2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2c1,0,0.386465,9366 -48799,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1,0,0.25268844,15218 -48803,CN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1,0,0.32270497,11806 -48806,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.7379171,1623 -48825,C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](O)(C(=O)CO)[C@@]3(C)CC3OC312,0,0.14131875,23066 -48826,O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCCCC1,0,0.21789126,17371 -48829,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc2c(c1)OCCO2,0,0.56767184,4638 -48830,O/N=C1/C2C3C(Br)C4C5CC(C1C53)C24,0,0.3757619,9747 -48831,O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1,1,0.32371303,11751 -48851,c1cc2c(cn1)cnc1cscc12,0,0.26530302,14515 -48854,O=C(NN=C1CCCC1)c1cccs1,0,0.24891262,15432 -48857,c1cc2c(cnc3cscc32)s1,0,0.36323607,10185 -48862,CC(C)=C1C2CCC1C(C(=O)NCCc1ccccc1)C2C(=O)O,0,0.1125175,25233 -48870,C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O,1,0.60057026,3982 -48875,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)c1,0,0.27113077,14177 -48876,O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,1,0.86541796,270 -48879,O=C1C=C(c2ccccc2)CC(/C=C/c2ccccc2)C1,0,0.7224432,1866 -48881,COc1ccc(NS(=O)(=O)c2ccc3nc(COc4cccc5ccccc45)[nH]c3c2)cc1,0,0.7757813,1154 -48892,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2,0,0.0614662,28461 -48901,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1C1CC1,0,0.15923949,21639 -48908,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.3498357,10702 -48914,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1569488,21814 -48922,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.7889838,978 -48923,O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1,1,0.31427383,12191 -48927,CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.24817495,15482 -48945,c1ccc2cc(CSCc3nc4ccccc4[nH]3)ccc2c1,1,0.7897836,972 -48946,CC1C/C(=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC(C)(C)C1,0,0.59235317,4139 -48947,CC(C)n1c(O)c(N=Nc2ccc(Cl)nn2)c2ccccc21,0,0.5972495,4050 -48950,Cc1cc(=O)[nH]c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1,0,0.42173892,8169 -48955,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(c2ccccc2)c2ccccc2)c1,0,0.5352073,5351 -48958,CN1c2ccccc2C(C)(C)C12CC(c1cccc(S(=O)(=O)N3CCCC3)c1)=NO2,0,0.31357217,12217 -48959,Cc1cc(=O)[nH]c(SCc2csc(-c3ccccc3)n2)n1,0,0.5171747,5758 -48961,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(=O)c2ccccc2)c1,0,0.28852132,13315 -48964,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC(C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-],0,0.44667295,7471 -48967,CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O,0,0.18467785,19698 -48973,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2c(c1)CCC2,0,0.42061022,8204 -48984,O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.16994432,20790 -48995,COc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.13049899,23875 -48997,O=S(=O)(NC1=NCCC1)c1cccc(NC(=S)NCCc2ccccc2)c1,0,0.23280922,16431 -48998,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.65175277,2993 -49002,Cn1c(N)c(C(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(C)c1=O,0,0.40929064,8561 -49005,N#CCCN(C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccc(F)cc1,0,0.32336336,11770 -49012,O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.20906627,17954 -49014,CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1,0,0.3134506,12223 -49018,Cc1ccc(NC(=O)CCOc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.5599216,4815 -49032,CCc1ccc(C(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc1,0,0.3304975,11463 -49039,O=C(Nc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl,0,0.73718965,1636 -49040,Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3nnc(C4CC4)s3)cc12,0,0.4833823,6551 -49042,Cc1c(CCO)sc[n+]1CC(=O)OCCC12CC3CC(CC(C3)C1)C2,0,0.3505755,10675 -49053,COc1ccc(NC(=O)CC2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.2054813,18230 -49058,CCN(CC)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=S)NC(=O)C1CCCC1,1,0.48318157,6556 -49063,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl,1,0.29525506,13006 -49071,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CS2,0,0.07741733,27691 -49078,CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16393742,21299 -49086,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.22153652,17135 -49094,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1OCc1c(C)noc1C,0,0.16587707,21132 -49098,Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.28824928,13330 -49101,Cn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)n(C)c1=S,0,0.7390694,1602 -49114,Cc1ccccc1OCC(=O)N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.62018615,3593 -49117,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.53288543,5400 -49122,O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)n[nH]1,0,0.8870173,164 -49128,COc1ccc2nc(-n3c(O)c(C4=c5ccccc5=NC4=O)[nH]c3=S)sc2c1,0,0.63337374,3322 -49129,N#C/C(=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1ccc(F)cc1,0,0.73836964,1614 -49136,COCCOC(=O)C1=C(C)NC(=O)NC1c1c(Cl)nc2ccccn2c1=O,0,0.197516,18763 -49145,O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12,1,0.7989455,864 -49156,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1c[nH]c2ccccc12,0,0.637886,3241 -49162,O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1cccc2ccccc12,0,0.45000857,7366 -49163,O=C(CSc1nnc(SCc2ccccc2)s1)NNC(=S)Nc1ccccc1,0,0.30859557,12418 -49174,O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1,0,0.75612444,1374 -49199,O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)OCO2,0,0.8311246,535 -49200,COc1ccc(/C=C/C(=O)Oc2ccc(/C=N\NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.46212065,7061 -49201,C/C(=N\NC(=O)c1nonc1N)c1cccs1,0,0.20836899,18008 -49205,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc2ccccc2cc1O,1,0.62272084,3548 -49206,N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.3643376,10143 -49207,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1,0,0.45453092,7256 -49208,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccc(=O)[nH]c1,0,0.55208313,4971 -49211,O=C(N=Nc1c(O)[nH]c2ccc(Cl)cc12)c1cc(-c2cccs2)nc2ccccc12,0,0.8412311,452 -49212,O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14087634,23098 -49218,CO[C@H]1[C@@H](OC)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C#N)[C@@H]1O,0,0.452719,7300 -49219,CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1,0,0.40405506,8738 -49221,C=C1C(O)C[C@H]2C(=C)CCC3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12,0,0.3439627,10913 -49222,CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)C(C[C@H](O)C2(C)C)[C@](C)(O)[C@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O,0,0.1892079,19358 -49224,CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21,0,0.503298,6112 -49232,O=c1c2ccccc2c(C=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)n1-c1ccc(Cl)cn1,0,0.51892734,5711 -49234,O=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1275502,24097 -49241,O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.6593669,2880 -49243,O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1,0,0.0985423,26302 -49245,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.06848282,28145 -49248,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1O,0,0.1777445,20188 -49262,O=S1(=O)CCC(NC(=S)NCCNC(=S)NC2CCS(=O)(=O)C2)C1,0,0.12933105,23979 -49263,O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)NCc1ccco1,0,0.71919394,1917 -49264,O=C(NC1CCCCC1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.3662612,10083 -49267,O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1[N+](=O)[O-],0,0.70873004,2080 -49279,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc2ccccc2c1,0,0.3717228,9896 -49287,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1,0,0.26512194,14524 -49289,O=c1c2cccnc2[nH]c(=S)n1Cc1ccccc1,0,0.29614806,12970 -49292,Cc1ccc2nc(-c3ccc(N4C(=N)SC5CS(=O)(=O)CC54)cc3)sc2c1,0,0.69053864,2352 -49299,Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc2ccccc12,0,0.49251083,6353 -49315,COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1,0,0.10112962,26107 -49322,OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCc2ccccc2C1,1,0.7392298,1600 -49326,O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cccc2ccccc12,0,0.57785594,4429 -49330,O=C1CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C(=O)N1c1ccccc1,1,0.82322955,616 -49335,COc1cc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,1,0.63957167,3212 -49340,NC(=O)c1ccsc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.25710592,14956 -49342,CCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O,0,0.25586963,15028 -49349,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1,0,0.1495991,22365 -49350,O=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.3937583,9082 -49356,CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O,0,0.11973234,24662 -49357,O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,0,0.24858718,15459 -49362,Cc1ccc(NC(=O)COC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1,0,0.13462266,23581 -49364,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1,1,0.50110954,6164 -49366,OC(CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12,1,0.7360545,1660 -49376,COc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1O,0,0.24191935,15865 -49381,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1,0,0.33537954,11264 -49391,O=C(NC1=NCCS1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12,0,0.7905102,967 -49404,COc1cc(C(=O)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1Cl,0,0.5836559,4326 -49413,O=[N+]([O-])c1cc2c(cc1/C=N/n1c(-c3ccccn3)n[nH]c1=S)OCO2,0,0.28252617,13601 -49424,Cc1cccc(C(=O)NC(=S)N2CCN(C(=S)NC(=O)c3cccc(C)c3)CC2)c1,0,0.20922849,17939 -49425,NS(=O)(=O)c1ccc(CCNC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.10166223,26068 -49427,COc1cc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1,0,0.7435502,1548 -49435,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.22509089,16923 -49439,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(c1ccccc1)c1ccccc1,0,0.28020018,13722 -49444,CCOC(=O)Cc1csc(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1,0,0.066056736,28266 -49448,CCc1ccc(C(=O)CN2CCSC2=N)cc1,0,0.3409561,11032 -49451,COc1ccc(/C=C(/CC(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3s2)cc1,0,0.86738,262 -49455,COc1ccc2c(-c3cc4ccc(OCc5ccc(F)cc5)cc4oc3=O)cc(=O)oc2c1,1,0.74399173,1540 -49462,O=C(O)c1ccc(N/N=C/c2ccc3ncccc3c2)cc1,0,0.84068364,457 -49465,CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3[nH]2)c1,1,0.5985622,4024 -49468,COc1ccc(/C=C/C(=O)Nc2nonc2NC(C)=O)cc1,0,0.41218075,8472 -49476,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.8788205,202 -49479,Cc1nnc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.024805289,29229 -49480,Cc1cc(C)nc(-n2cc(C(=O)c3cc(F)ccc3O)cn2)n1,0,0.35742837,10422 -49484,Cc1cc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)ccc1[N+](=O)[O-],0,0.061630882,28453 -49487,Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCCC1,0,0.21598612,17495 -49489,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.07261615,27949 -49490,Cc1c(NS(=O)(=O)c2ccc(N(C)C3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.1769857,20241 -49492,COc1cc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O,1,0.84970343,383 -49506,CC1=C(C(=O)Nc2cc(C)ccn2)C(c2cnn(C)c2)C2=C(CC(c3ccccc3)CC2=O)N1,0,0.3505169,10677 -49510,Cn1c(=O)c2c(O)c(Cc3ccccc3)c(=O)[nH]c2n(C)c1=O,0,0.23712747,16172 -49526,COc1cc(/C=N\NC(=O)C2CC3C=CC2C3)ccc1O,0,0.6267329,3465 -49548,O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1,0,0.14752612,22548 -49552,COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O,0,0.4132023,8436 -49557,CC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12,0,0.2883487,13322 -49560,O=C(NC1CC1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.44476125,7525 -49565,C/C(CC(=O)Nc1cccnc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.18261833,19833 -49570,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccoc2C)C1,0,0.2285745,16713 -49573,Cc1ccc(C)c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.15718545,21797 -49595,O=C(N/N=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(F)cc1,0,0.49769455,6243 -49598,CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1,0,0.32588437,11650 -49607,Cc1cc(OCCCC(=O)NCc2cccs2)ccc1Cl,0,0.2855606,13451 -49610,N#C/C(=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)C(=O)NC1CC1,0,0.41220948,8471 -49611,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccc(F)cc3s2)c1,0,0.5425604,5183 -49634,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.90128475,101 -49636,OC(CNCc1ccccc1)Cn1ccc2ccccc21,0,0.29833123,12866 -49637,COc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=S)n2C)cc1,0,0.16923766,20853 -49644,CCn1cc(Cl)c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1,0,0.7369249,1641 -49649,CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)s1,1,0.8170148,669 -49653,Cc1ccc2nc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1,0,0.87252,235 -49656,Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.48962116,6415 -49665,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1,0,0.3006381,12771 -49669,CN1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1,1,0.56465846,4699 -49672,CCOC(=O)N1CCC(=NNC(=O)c2cc3ccccc3cc2O)CC1,0,0.34571087,10853 -49680,CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC,0,0.28436238,13506 -49685,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CC3)c2c1,0,0.36932093,9985 -49686,Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.26712146,14419 -49699,CC(OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12981784,23932 -49701,COc1ccccc1/C=N\N=C(\N)c1ccccn1,0,0.37963763,9586 -49703,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1,0,0.052560806,28787 -49721,N#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1,0,0.3082127,12436 -49722,O=C1CCC(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)=NN1,0,0.39205098,9144 -49723,O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1,0,0.29145375,13175 -49724,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.72440845,1837 -49737,O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.20293781,18390 -49739,COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.670337,2692 -49746,O=C1NC(=O)C(=CN2CCc3ccccc32)C(=O)N1,0,0.31578806,12122 -49754,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cc(Cl)sc1Cl,1,0.5471752,5079 -49756,Cc1cc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cc(C)[nH]n2)n[nH]1,0,0.0952606,26543 -49758,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.7553807,1387 -49763,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.5157608,5797 -49766,Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O,0,0.092921,26707 -49768,Cn1ncc2c(NNC(=O)Cc3cccc4ccccc34)ncnc21,0,0.35120532,10648 -49771,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.30594972,12543 -49773,Cc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C,1,0.49489045,6303 -49778,COc1ccc2nc(NC(=O)CSc3nnc(N)s3)sc2c1,0,0.3250652,11691 -49803,CC1CCN(c2c(NCc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)c(=O)c2=O)CC1,0,0.09333804,26677 -49813,O=C(N/N=C/c1c[nH]c2c1ccc1ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.77184135,1180 -49814,N#Cc1c(Nc2ccccc2)sc(C(=O)C2CC2)c1N,0,0.62258404,3553 -49821,Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12,0,0.8597421,303 -49828,CCC(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCC1,0,0.1393233,23213 -49830,O=C(NCCc1ccccc1)C(=O)NCc1ccncc1,0,0.11596277,24979 -49833,CCOC(O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1,0,0.48030794,6625 -49838,COc1cc(OC)c(C2SCCCS2)cc1OC,0,0.26104125,14734 -49839,O=C1C=CN(C(=O)Oc2ccccc2)CC1,0,0.17029329,20772 -49848,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccsc1,0,0.077053905,27714 -49852,COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)cc1,0,0.41728413,8314 -49862,O=C(CCc1ccccc1)N1CCCN(C(=O)CCc2ccccc2)CC1,0,0.18856582,19407 -49871,C[n+]1cnc(-c2ccccc2)cc1-c1ccccc1,0,0.4951152,6296 -49874,O=c1c(C=Nc2cccnc2Cl)c(O)n(CCCCl)c(=O)n1C1CCCCC1,0,0.31676388,12079 -49875,O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1,0,0.2136823,17642 -49879,CN1C(=O)/C(=C/c2ccco2)SC1=Nc1ccc(N2CCOCC2)cc1,0,0.71686906,1960 -49890,O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc12,0,0.79356176,926 -49910,O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.6877895,2407 -49912,Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.8231482,618 -49919,CCc1cc2c(=O)[nH]c(N3CCCC3)nc2s1,0,0.26568475,14494 -49929,COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1,0,0.50878364,5979 -49932,O=C(NNc1nc2ccccc2s1)Nc1ccccc1,0,0.51269,5879 -49933,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.44736207,7448 -49934,O=C(NC(=S)Nc1nc2c(ccc3ccccc32)s1)c1cccs1,0,0.768872,1212 -49938,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccco1,0,0.09484598,26568 -49960,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,0,0.5957634,4071 -49969,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2,0,0.118695706,24742 -49970,O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1,0,0.40928337,8562 -49971,Cc1sc2nc(N3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,0,0.63048786,3381 -49975,Cc1nn(CC(=O)c2ccccc2)c(=O)c2nn(-c3ccccc3F)c(C)c12,0,0.31722644,12058 -49985,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl,0,0.78391,1054 -50003,CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC(C)CCc3ccccc3)c2c1C,0,0.61785185,3644 -50004,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1,0,0.28176466,13656 -50007,Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O,0,0.16341332,21330 -50008,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.38638696,9370 -50011,COc1ccc(CCNC(=O)COC(=O)Cc2cccc3ccccc23)cc1,0,0.054618392,28702 -50013,CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3OC)c3ccccc3)nnc2n1,0,0.44138023,7609 -50017,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1,0,0.1603762,21550 -50026,O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.44341648,7559 -50047,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1,1,0.7363435,1654 -50048,O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12,0,0.674941,2612 -50053,COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1,0,0.40061665,8849 -50059,COc1ccc(NC2=CC(=O)N(C)C2=O)cc1,0,0.16432734,21265 -50074,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.089510374,26933 -50078,Cc1nn(-c2nnc(NC3CCCCC3)nn2)c(C)c1Br,0,0.29352915,13084 -50084,C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1csc(N)n1,0,0.10194156,26048 -50085,C/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.104284994,25858 -50095,O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12,0,0.78853834,986 -50101,N#C/C(=C(/O)CSC(=S)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2[nH]1,0,0.39169544,9156 -50113,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CSc1nc2ccccc2o1,0,0.3308705,11439 -50114,Cc1cc(C(=O)N/N=C/c2ccc[nH]2)n[nH]1,0,0.16925998,20850 -50121,Cn1c(=O)c2ncn(CC(=O)NCCOCc3ccccc3Cl)c2n(C)c1=O,0,0.12521926,24264 -50126,COc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1,0,0.4447649,7524 -50130,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,0,0.48886096,6432 -50147,c1cc2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2cn1,0,0.4444956,7533 -50153,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c3c(nc4ccccc24)CCC3)c1,0,0.53894305,5267 -50160,Cc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C,0,0.37765226,9662 -50168,O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCOCC1,0,0.21725932,17411 -50173,O=C(Nc1ccccn1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.37639964,9716 -50177,Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C1CC1,0,0.5739887,4513 -50180,O=C(CC1SC(=NCC2CCCO2)NC1=O)Nc1cccc2ccccc12,0,0.20556708,18218 -50182,Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,1,0.08168112,27432 -50186,O=C(CSc1cccc2cccc(Cl)c12)NCc1cccs1,0,0.41312835,8439 -50194,OC(CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1,1,0.77373415,1168 -50198,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.29783526,12894 -50204,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc(F)cc1Cl,0,0.4209606,8190 -50206,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1cccs1,0,0.10246321,26000 -50232,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cnccn1,0,0.70949185,2071 -50238,CC(C)Cn1c(N)c(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c(=O)n(C)c1=O,0,0.23715053,16170 -50248,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,0,0.24162592,15890 -50255,COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.6456063,3106 -50257,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1,0,0.45771462,7181 -50261,O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1,1,0.7190425,1920 -50263,O=C(NCCc1ccccc1)c1oc2ccccc2c1COc1ccccc1,0,0.65111697,3001 -50268,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1C,0,0.2288044,16695 -50269,CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)sc2c1,0,0.7863853,1020 -50273,O=C(COC(=O)CCc1ccccc1)NC(c1ccccc1)c1ccccc1,0,0.11545277,25010 -50274,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1OC,0,0.51990205,5687 -50275,O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1=NCCS1,0,0.4095608,8548 -50277,COc1ccc(-c2ccc(-c3nc4c(c(=O)[nH]c(=O)n4Cc4ccccc4)n3C)o2)c([N+](=O)[O-])c1,0,0.67559195,2601 -50279,COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCCCc1ccccc1)c(=O)n2Cc1ccccc1,0,0.057654038,28604 -50280,CN=C1NN=C(c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)CS1,0,0.2829438,13578 -50281,Cc1cc(C2=NNC(=NC3CCCCC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.41372618,8416 -50283,Cn1cnnc1Sc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.28460535,13499 -50284,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.3171683,12060 -50289,O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)C1,0,0.17314808,20556 -50293,Cc1nc2ccccc2nc1OCC(=O)Nc1ccc2ccccc2c1,0,0.65872943,2890 -50306,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,1,0.44647762,7476 -50308,CC1=Nc2nc(N3CCCCCC3)c(C#N)c3c4c(nc(c23)N1)N(c1ccc2ccccc2c1)C(=O)C4,0,0.7546015,1399 -50321,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CC1,0,0.09233841,26737 -50324,COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc(NC(=O)c2cccs2)c1OC,0,0.54935944,5036 -50328,c1ccc2sc(Sc3ncnc4sccc34)nc2c1,1,0.62728393,3454 -50333,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C,0,0.6093724,3797 -50335,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16155939,21465 -50341,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.23590603,16263 -50349,O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1,0,0.6681746,2728 -50351,CC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O,0,0.29086792,13206 -50353,CC(=O)NC(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.10919163,25511 -50354,Cc1cc(NC(=O)COC(=O)c2oc3c(Cl)cccc3c2C)no1,0,0.28218016,13621 -50362,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.26577747,14489 -50388,C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccncc1,1,0.27050406,14218 -50392,Cc1cc(=O)[nH]c(N/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)n1,0,0.48971373,6413 -50399,CCCCN=C1SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(=O)N1CCOCC1,1,0.3800106,9571 -50402,O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cccc2ccccc12,0,0.24449712,15703 -50416,COC(=O)c1ccc(CNC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.11497995,25042 -50422,O=C(CNCCN1CCOCC1)Nc1ccccc1Sc1ccccc1,0,0.2302562,16590 -50424,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.43444985,7792 -50442,Cc1nc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1Br,0,0.84911513,388 -50448,Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1,0,0.3258268,11652 -50450,O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccnc1,0,0.474055,6775 -50477,Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1,0,0.16625276,21102 -50485,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1,0,0.2768626,13892 -50486,O=C(OCCN1CCN(CCOCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1,0,0.41285,8446 -50489,O=S1(=O)CCC(NC(=S)N2CCCCCC2)C1,0,0.09304121,26698 -50492,CN1CC2(C)OC(=O)C(Cl)=C2CC1c1ccccc1,0,0.28043434,13710 -50493,O=C(C1CCN(CCCc2ccccc2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.35324654,10567 -50497,CCOC(=O)N1CCN(C(=O)C2CCN(CC3CCCCC3)CC2)CC1,0,0.13861118,23276 -50501,CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1,0,0.16719002,21038 -50502,O=C(C1CCN(Cc2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.25448546,15103 -50508,CC1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1,0,0.056932244,28626 -50510,O=C(NCc1ccccn1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1,0,0.23602293,16252 -50516,COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCCC4)cc1,0,0.6075167,3830 -50518,Cc1oc(/C=N/NC(=O)CC2(C)OCCO2)cc1Br,0,0.24145444,15900 -50519,FC(F)(F)c1ccccc1CN1CCN(C2CCCCCC2)CC1,0,0.21431425,17602 -50534,O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(Br)cc1,0,0.3879669,9308 -50540,Cc1cccc2nc(-c3cccc(NC(=O)Cc4ccccc4)c3)cn12,0,0.6189508,3617 -50545,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C,1,0.86517775,273 -50566,Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.70207953,2189 -50591,C=CCSc1nnc2c(n1)OC(c1ccco1)Nc1ccccc1-2,0,0.3811982,9530 -50594,COc1ccc(/C=C/C=C2\N=C(SC)SC2=O)cc1,0,0.7809971,1085 -50614,O=C(c1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.2674048,14405 -50615,N/C(=N\OC(=O)CCCc1ccccc1)c1ccccn1,0,0.23435605,16350 -50616,Cc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)o1,1,0.5517011,4980 -50620,O=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.2141471,17617 -50623,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCCCC2,0,0.32069853,11901 -50639,Cc1ccccc1NC(=O)C(=O)NC(C)CCc1ccccc1,0,0.16112971,21499 -50645,O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O,0,0.56137884,4768 -50657,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1,0,0.048482858,28883 -50661,O=C(CN1CCCC1=O)NC1C2CC3CC(C2)CC1C3,0,0.15149495,22232 -50663,NCCNc1ccc([N+](=O)[O-])c(NC2CC2)c1,0,0.24793433,15501 -50664,CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)N1CCOCC1,0,0.06216913,28433 -50676,O=C(CSCC(=O)NC1CCCC1)Nc1ccccc1,0,0.14305523,22936 -50683,O=C(NN(C(=O)C1CC1)c1nc2ccccc2s1)C1CC1,0,0.23617768,16239 -50684,CC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)NC(=O)N1C,0,0.21096618,17810 -50691,c1cnc2c(c1)ncc1cscc12,0,0.31333816,12227 -50692,O=C1CCC(=O)N1c1cccc(OS(=O)(=O)c2ccccc2)c1,0,0.24400339,15728 -50705,CN1/C(=C\C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21,0,0.8227007,623 -50713,O=C(C(=C1NCCN1)n1cncn1)c1ccccc1,0,0.16984238,20804 -50714,C/C(Cc1ccccc1)=N\NC(=O)C1CCCCC1,0,0.23933472,16032 -50716,CSc1nccc(Oc2cncc(Cl)c2)n1,0,0.31321526,12235 -50719,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCC(=O)Nc1cccc(C)c1,0,0.13502514,23553 -50720,CCOC(=O)c1c(NC(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC(C)C2,0,0.3803884,9557 -50722,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.5966164,4062 -50733,O=C(NC(=O)c1ccc(Cl)cc1)OC1CCCCC1,0,0.21450225,17590 -50742,O=C(COC(=O)/C=C/c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.21988939,17235 -50751,CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1ccc(C(C)C)cc1,0,0.3379977,11164 -50752,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C,0,0.5632205,4734 -50755,CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1,0,0.8223769,627 -50762,CCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(c1ccccc1)C1OCCCC12,0,0.10819579,25587 -50794,O=C(C1CCN(CC2CC=CCC2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.30402085,12627 -50806,O=C(COc1nc2ccccc2nc1N1CCOCC1)NC1CCCCC1,0,0.20029527,18579 -50835,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1,0,0.32464808,11717 -50851,CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1,0,0.367077,10060 -50853,CCOC(=O)c1c(NC(=O)CSC(=S)N2CCOCC2)sc(C)c1C,0,0.1786409,20128 -50860,O=C(NN=C1CCN(Cc2ccccc2)CC1)C(O)c1ccccc1,0,0.22818176,16735 -50862,O=C(Cc1ccccc1)Nc1cccc(N2C(=O)C=CC2=O)c1,1,0.42427993,8097 -50866,Cc1ccc(/C=C2/C(=O)N=C(N)N2C)s1,0,0.5405552,5226 -50872,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(OC)ccc34)C2=O)cc1,0,0.5982334,4032 -50880,O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NCC1CCCCC1,0,0.15005507,22330 -50892,N#C/C(=C\c1cccn1-c1ccccc1)C(=O)NC1CCCCC1,0,0.7242442,1839 -50893,c1ccc2c(-c3nnc4n3CCCCC4)cc(-c3ccncc3)nc2c1,0,0.57770324,4434 -50899,COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1,1,0.21792504,17367 -50900,O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.52568984,5556 -50910,Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cn1,0,0.23894452,16062 -50914,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.18832573,19425 -50916,NC(=O)c1ccc(Sc2nnc(-c3cccs3)n2CC2CCCO2)c([N+](=O)[O-])c1,0,0.2269037,16819 -50920,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cc1,0,0.18901305,19370 -50921,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CC1,0,0.10899503,25533 -50925,CC1(C)CC(=O)/C(=C(/O)Cc2ccccc2)C(=NCCc2ccccc2)C1,0,0.4480666,7432 -50926,COc1ccccc1NCCC(=O)OCC(=O)NC1CCCCCC1,0,0.08040345,27521 -50930,O=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1,0,0.14901331,22421 -50934,O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCCN1C(=O)CSC1=O,0,0.11360424,25154 -50937,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1,0,0.04537574,28955 -50943,C/C(=N\NC(=O)c1ccccc1-n1cccc1)C1CC1,0,0.22847347,16720 -50948,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccs2)cc1,0,0.13391715,23636 -50949,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1,0,0.1655081,21158 -50953,CC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1,0,0.44836414,7420 -50956,CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)C1=O,0,0.4085507,8595 -50980,CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21,0,0.62532115,3503 -50981,COc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC,0,0.6083252,3817 -51002,O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCOCC1,0,0.33933187,11108 -51011,Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O,0,0.56526566,4688 -51017,Cc1csc(N(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)n1,0,0.21929646,17279 -51022,O=[N+]([O-])NC1=NCN(Cc2ccco2)CN1Cc1ccco1,0,0.14517432,22744 -51028,C/C(=C\C(=S)Nc1ccccc1)Nc1cccc2ccccc12,0,0.54958993,5030 -51032,O=c1c2ccccc2c(/C=N/c2nnc(Cc3ccccc3)s2)c(O)n1-c1ccc(Cl)cn1,0,0.42812523,7998 -51046,O=S1(=O)CCC(NC(=S)N2CCCCC2)C1,0,0.09304121,26699 -51053,O=C(CSc1cccc[n+]1[O-])Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O,0,0.64020395,3200 -51058,Cc1cc(=O)oc2cc(Nc3ccccc3)ccc12,0,0.67179865,2671 -51060,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,0,0.15819338,21707 -51075,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.3285002,11551 -51099,Fc1ccc(Nc2cccc3nccnc23)cc1,0,0.35814545,10395 -51104,O=S1(=O)CCC(NC(=S)N2CCOCC2)C1,0,0.06877167,28133 -51128,CN1CCN(C(N)=NC(=O)c2ccccc2)CC1,0,0.16086723,21519 -51140,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1,0,0.17662181,20270 -51143,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC1CCCCC1,0,0.13522588,23535 -51169,O=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCC1,0,0.13195829,23768 -51178,O=C(/C=C/c1ccco1)Nc1ccc(N2CCCC2)cc1,0,0.5237572,5599 -51191,CC1(C)CC(=O)C(=C2SCCCS2)C(=O)C1,0,0.17069869,20741 -51194,CCc1nnc(NC(=O)CN2C(=O)CCC2=O)s1,0,0.086288676,27139 -51197,Cc1nc(N2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-],0,0.26817837,14353 -51205,O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccccn1,0,0.7702808,1197 -51207,CCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)O1,0,0.24997431,15384 -51209,O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1,0,0.1830598,19803 -51214,O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1,0,0.15083933,22274 -51215,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccccn1,0,0.48353583,6546 -51216,O=C(c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1)N1CCOCC1,0,0.28747028,13368 -51217,Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1,0,0.38154948,9516 -51218,O=C(/C=C/c1ccco1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.13884942,23251 -51227,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1,0,0.16077311,21528 -51229,Cc1ccc(/C=C/C(=O)Nc2ccncc2)o1,0,0.5860474,4277 -51238,O=C(NCc1ccccn1)NC1CCCCC1,0,0.19197252,19145 -51253,COC(=O)Cn1ncc(N2C3CC(CC(C)(C)C3)C2C)c(Cl)c1=O,0,0.78103894,1084 -51258,COc1ccc(N2CCN(CC(O)COCCOc3ccc(Br)cc3)CC2)cc1,0,0.42113405,8188 -51260,O=C(N/N=C/CCc1ccccc1)C1CCCCC1,0,0.2921736,13151 -51267,O=C(NC1CCCC1)c1ncn[nH]1,0,0.1239482,24374 -51270,C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)C2CCCC2)cc1,0,0.14847733,22470 -51281,CC1CN(C(=O)C2CCCC2)C(C)CN1C(=O)C1CCCC1,0,0.14976434,22351 -51282,CC1CN(Cc2ccccn2)CCC1=O,0,0.18333702,19783 -51291,C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,1,0.43083566,7906 -51294,C/C(=N\NC(=O)c1cccnc1)c1cc(C)oc1C,0,0.25445163,15105 -51302,O=C(Nc1nc2ccccc2c2nc3ccccc3n12)c1ccc(F)cc1,0,0.8467217,410 -51303,CCNc1nc(NCC)n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2n1,0,0.20481952,18276 -51306,O=C1CCN1C1(C(=O)NC2CCCCC2)CCCC1,0,0.1544664,21997 -51307,NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)CO1,0,0.39546308,9028 -51321,CC1=[N+]([O-])C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],0,0.40087625,8837 -51328,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3ccccc3c2)CC1,1,0.43872535,7675 -51341,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1,0,0.06854322,28144 -51342,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.49521014,6294 -51379,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1,0,0.045381945,28954 -51381,NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1,0,0.4677708,6922 -51386,CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1,0,0.13885336,23249 -51399,O=C(NC(=S)Nc1cccnc1)c1cc2ccccc2o1,0,0.2440612,15725 -51403,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccs1)c1cccs1,0,0.26201937,14691 -51407,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCC2)cc1,1,0.4740744,6774 -51420,c1ccc(C2C/C(=N\N3CCOCC3)c3ccccc3O2)cc1,0,0.3680811,10031 -51423,O=C(c1ccccc1)N(Cc1cccnc1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.1426257,22971 -51424,O=C(c1cccnc1)N(Cc1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.14820254,22486 -51437,CCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2sc1=O,0,0.5429752,5175 -51440,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1cccs1,0,0.62417996,3525 -51444,c1ccc2c(C3=NNC(=NC4CCCCC4)SC3)c[nH]c2c1,0,0.40370956,8745 -51447,O=C(CN1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1,0,0.24486642,15686 -51454,Cc1ccc(NC(=O)C(NC2CCCc3ccccc32)c2ccccc2)cc1Cl,1,0.7092914,2075 -51460,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.7313466,1740 -51464,O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.09094042,26825 -51469,O=C(CNC(=O)OCc1ccccc1)NC1CCCCCCC1,0,0.11110176,25357 -51470,Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O,0,0.3764022,9715 -51473,O=C(Nc1nccs1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.10830747,25574 -51489,Cn1cc2c(=O)n(/N=C/c3ccccc3)cnc2n1,0,0.37950107,9594 -51491,CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1,0,0.4366384,7725 -51493,CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccccc1,0,0.28378716,13534 -51495,Cc1ccc2nc(-c3ccc(N4C(=O)CC(N5CCN(CCO)CC5)C4=O)cc3)sc2c1,0,0.43472722,7783 -51498,CN1C(=O)C(CC(=O)NC2CCCCC2)SC1=Nc1ccccc1,0,0.1376904,23341 -51509,Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1,0,0.63183,3359 -51511,N#CC(C(=O)NC1CCCCC1)=C1CCCCC1,0,0.32375556,11746 -51513,CCN(Cc1ccccc1)C(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.41198415,8480 -51514,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(Cn2cc(Br)cn2)cc1,0,0.3306887,11450 -51518,COc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2N)cc1,0,0.29362008,13081 -51528,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.18714786,19505 -51537,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NC1CCS(=O)(=O)C1,0,0.023430668,29232 -51548,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1cccnc1,0,0.1461148,22669 -51554,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC1c1ccccc1,0,0.29069915,13213 -51561,O=C(NC(=S)NCCSc1ccccc1)c1cccnc1,0,0.20005727,18598 -51570,C/C(=N/NC(=O)c1ccc(Br)o1)c1ccncc1,0,0.19722292,18789 -51572,O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1,0,0.15054533,22291 -51580,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1,0,0.2875316,13366 -51585,COc1ccc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OCc1ccccc1,0,0.799086,862 -51590,Cc1cc(C)n(-c2nnc(NC34CC5CC(CC(C5)C3)C4)nn2)n1,0,0.12144347,24558 -51593,O=C(NC12C3C4C1C1C2C3C1(Br)C41OCCO1)NC12C3C4C1C1C2C3C1(Br)C41OCCO1,0,0.17907198,20094 -51606,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl,0,0.4454505,7511 -51608,CCOc1ccccc1N=C1SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1,0,0.46158737,7073 -51623,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1,0,0.59406865,4100 -51628,CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,1,0.4828952,6566 -51631,CSc1c2c(nc3ncnn13)CCC2,0,0.23533684,16291 -51632,OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,1,0.87367064,230 -51637,Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccncc2)s/c1=C(\C#N)C(=O)c1c(C)[nH]c2ccccc12,0,0.68705434,2426 -51639,CCN1CCCC(OC(=O)C2(O)c3ccccc3C=Cc3ccccc32)C1,0,0.42383704,8109 -51640,O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21,0,0.449633,7378 -51646,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccco1,0,0.44049034,7632 -51649,O=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1ccccc1,1,0.49933398,6209 -51652,O=C(c1cccc(Br)c1)c1conc1C(=O)c1ccco1,0,0.30956942,12388 -51662,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccc(N4CCOCC4)cc3)cc2c1,0,0.66530055,2784 -51665,CC(NC(=O)C(C)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccccc1,0,0.09651238,26445 -51670,CC1(C(=O)NC(=S)NNC(=O)c2ccncc2)CCCCC1,0,0.23844624,16085 -51677,CCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1,0,0.26743558,14402 -51679,O=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl,0,0.38224262,9496 -51684,C/C(=N\NC(=O)NC1CCCCC1)C1CCCCC1,0,0.2202548,17210 -51701,Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1,0,0.69621706,2279 -51704,O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.6043778,3892 -51707,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[nH]c2=S)N1,0,0.2956589,12989 -51711,Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12,1,0.73880285,1608 -51716,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.05315004,28764 -51725,CC(/C=N/NC(=O)c1c(Br)cnn1C)=C\c1ccccc1,0,0.58465445,4303 -51739,CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OC2CCCCC2)C1,0,0.4069999,8652 -51743,O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2,0,0.43713897,7714 -51757,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.2490787,15426 -51761,Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1,0,0.8174592,662 -51763,O=C(NC(=S)NCC1CCCO1)C(c1ccccc1)c1ccccc1,0,0.280712,13699 -51764,CC(=O)c1c(N2CCOCC2)[nH]c(-c2ccccc2)nc1=S,0,0.2971805,12921 -51766,Nc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1,0,0.829379,554 -51768,O=C(CSCc1ccco1)NC1CCCC1,0,0.21997935,17226 -51779,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.27426237,14022 -51780,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.8181327,660 -51783,Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)N2CCOCC2)cc1,0,0.2883161,13324 -51786,O=C(CSc1nnc(-c2ccncc2)o1)NC1C2CC3CC(C2)CC1C3,0,0.14496458,22761 -51795,O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.09901161,26266 -51797,CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,1,0.85923725,308 -51806,OC(CNC1CCCCC1)COCCOc1ccc(Br)cc1,1,0.324589,11721 -51812,Cc1cccnc1NC(=O)Cn1nc(-c2ccccc2)oc1=S,0,0.15809228,21714 -51822,COc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O,0,0.40780202,8624 -51824,C=C(C)C1CC=C(C)/C(=N\NC(=O)CCc2ccccc2)C1,0,0.20349215,18363 -51831,COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC,0,0.19729604,18777 -51833,S=C(Nc1ccc(Cl)cc1)c1sc(N2CCCCC2)nc1N1CCOCC1,0,0.6026059,3941 -51835,CC1(C)CSC(=NCCc2ccccc2)N1C(=O)c1ccc(C#N)cc1,0,0.29258522,13129 -51836,Fc1ccc(-c2nnc(CSc3nnc4ccccn34)o2)cc1,0,0.29871315,12853 -51843,O=c1c2ccccc2nc(CNCc2ccco2)n1-c1ccc(F)cc1,0,0.4783156,6666 -51848,Cc1cccc(C)c1NC(=S)Nc1ccccc1C(=O)NCc1ccco1,0,0.42153433,8177 -51849,O=C(CNc1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.7880975,991 -51851,O=C(COc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.262524,14660 -51853,O=C1CN(C(=O)C2CCCC2)CCN1,0,0.10061734,26151 -51868,Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCCO2,0,0.38475934,9421 -51872,Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1,0,0.4651569,6985 -51874,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1csc(-c2ccccc2)n1,0,0.50880945,5978 -51878,O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Sc1ccccc1,0,0.18008536,20026 -51882,Cc1cccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1,0,0.58395505,4316 -51885,Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2,0,0.320334,11914 -51890,Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F,1,0.26822156,14352 -51898,Nc1c(C(=O)NC2CC2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C/c1ccco1,0,0.87893146,201 -51903,Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cccc(Cl)c2)c(C)c1,0,0.8348247,497 -51904,CCc1cccc2c(C(=O)COC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)c[nH]c12,0,0.28830457,13325 -51905,O=C(CNc1ccc2ccccc2c1)NNC1=NCCC1,0,0.31548798,12140 -51907,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1,0,0.20785248,18037 -51911,CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1,1,0.36619943,10085 -51913,CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1ccncc1,0,0.17161547,20669 -51914,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c2C)cc1,0,0.5929421,4132 -51916,Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccccc1,0,0.45714247,7199 -51920,Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1,0,0.73599046,1663 -51921,O=C1C(=O)c2cccc3cccc1c23,0,0.483711,6543 -51925,S=C(N/N=C/c1ccccc1)N1CCOCC1,0,0.11090378,25369 -51927,O=C(Nc1cccc2cccnc12)C1CCCC1,0,0.31584302,12121 -51930,COc1nc(NCc2cccnc2)nc(NC2CCCCC2)n1,0,0.31585783,12118 -51943,Cc1cccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)c1,0,0.7828789,1061 -51944,COC(=O)c1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)sc2c1CCCCC2,0,0.28815708,13334 -51950,CCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C,0,0.63235635,3345 -51955,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,0,0.41325197,8433 -51967,CC1=Nn2c(nc3sc4c(c3c2=O)CCCC4)SC1,0,0.59992296,3996 -51968,O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C1CC1,0,0.14691198,22598 -51972,CN1CCN(CC(=O)Nc2nnc(-c3cccs3)s2)CC1,0,0.22519806,16918 -51975,CCOC(=O)c1nn(-c2ccccc2F)c2nc(-c3ccco3)c(C#N)c(=O)n12,0,0.5855473,4289 -51984,O=C(/C(=C(/[O-])c1ccccc1)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.40029478,8862 -51988,Cc1cc(-c2n[nH]c(=S)n2-c2ccc(C)c(C)c2)no1,0,0.21417433,17614 -51989,COc1ccc(C2=NCCn3cccc32)c(OC)c1,0,0.2861916,13420 -51993,CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C/c1cccs1,0,0.09543787,26528 -52009,O=C1OC(c2ccccc2)c2ccc3ccccc3c21,0,0.60609245,3857 -52017,COCCOC(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2C1c1cccc([N+](=O)[O-])c1,0,0.12270373,24475 -52031,O=C(/C=C/c1ccncc1)c1ccc(NC(=O)c2ccccc2F)cc1,1,0.83962923,462 -52038,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1,0,0.7349491,1678 -52042,Cc1nc(-c2ccccc2)cn2c1nc1ccccc12,0,0.72541785,1820 -52043,O=c1c(-c2ccccc2)c(O)nc(SCCN2CCOCC2)n1-c1ccccc1,0,0.38232842,9490 -52045,Cn1ncc2c(=O)n(/N=C/c3ccccc3)cnc21,0,0.36776063,10039 -52051,CC(C)(C)/C(Cn1cncn1)=N\OC(=O)Nc1ccc(Cl)cc1,0,0.32177198,11843 -52068,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccoc2C)c1,0,0.30832264,12433 -52069,COc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1O,1,0.9376199,20 -52071,CNC(=O)C1=C(C)n2c(nc3ccccc32)NC1c1ccc(OC)cc1,0,0.65067893,3010 -52081,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1,0,0.7810929,1081 -52082,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1,1,0.8585415,315 -52083,N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1,0,0.38662788,9357 -52096,O=C1CN=CN=CN1c1ccc(Cl)cc1Cl,0,0.26424655,14558 -52109,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C,0,0.56427675,4709 -52110,Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1,0,0.72825915,1785 -52117,CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S,0,0.47197786,6819 -52119,O=c1c2c(ncn1Cc1ccccc1)nc1n2CCC1,0,0.24535692,15655 -52126,CC1CCCN(C(=O)C2C(C=C(Cl)Cl)C2(C)C)C1,0,0.2195356,17263 -52132,O=C(N/N=C/c1ccncc1)C1CC1C(=O)N/N=C/c1ccncc1,0,0.23607227,16248 -52136,COC(=O)CC1c2cc(OC)c(OC)cc2CC(=O)c2cc(OC)c(OC)cc21,0,0.33027512,11475 -52145,Cc1occc1C(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.11737072,24862 -52149,O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.24875891,15444 -52150,CC(=O)C12C3C4C(C5C1C3C5(Br)C41OCCO1)C21OCCO1,0,0.1703703,20765 -52154,O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(Cc1ccccc1)Cc1ccccc1,0,0.29807928,12880 -52165,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,0,0.23379084,16386 -52170,COc1ccc([N+](=O)[O-])cc1CSC(=S)N1CCN(C)CC1,0,0.20371372,18349 -52171,CCOC(=O)CSc1ncnc2c(C(=O)OCC)c3n(c12)CCC3,0,0.2440671,15723 -52175,O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)NCC1CCCO1,0,0.12612306,24195 -52177,C=CCN=C1NN=C(c2cc(C)n(CCOC)c2C)CS1,0,0.1619449,21439 -52189,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,0,0.40665543,8667 -52207,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C,0,0.36501113,10123 -52217,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.10679871,25681 -52230,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,0,0.18453051,19712 -52235,CC1(C)CC(=O)C/C(=N\NC(=O)c2cccs2)C1,0,0.15295115,22111 -52236,O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccs1,0,0.6289905,3416 -52248,CCC(C(=O)c1ccc2ncccc2c1)c1ccccc1,0,0.5488178,5043 -52251,O=[N+]([O-])c1cccc(-c2cc3sc4ccccc4[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1,0,0.8783676,206 -52257,Cc1cn2c(nc(=O)c3cccnc32)s1,0,0.30366525,12640 -52259,COc1ccc(C2CC23N=C(c2ccccc2)OC3=O)cc1,1,0.29054773,13220 -52260,c1ccc(SCCCCNC2CCCC2)cc1,0,0.31519035,12153 -52262,Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.079444684,27573 -52281,CCOC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1,0,0.18871804,19394 -52285,CCn1cc(CNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)n1,0,0.19214399,19129 -52296,CCOC(=O)c1cccnc1NC(=O)c1ccncc1,0,0.14792722,22511 -52309,O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1,0,0.71245646,2043 -52312,CN1CCN(NC(=O)c2cccc3ccccc23)CC1,0,0.2588112,14858 -52316,Cc1nn(C)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-],0,0.2774174,13865 -52334,O=C(CCCOc1ccc(Cl)cc1Cl)NN1CCOCC1,0,0.27809876,13821 -52339,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,0,0.07163084,27991 -52342,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,0,0.16807352,20936 -52343,CCOc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)ccc1OCCN1CCOCC1,0,0.7181383,1943 -52346,CCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cn1,0,0.2774315,13864 -52348,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)cc1CN1CCOCC1,1,0.7934565,930 -52352,O=C(NN=C1CCCCCC1)c1ccc(Br)o1,0,0.18262284,19832 -52359,COc1cc2c(cc1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4,0,0.6901963,2362 -52363,O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@H]2c1ccc(O)cc1,0,0.7236151,1852 -52366,COc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C2,0,0.42945808,7944 -52370,CC1(C)C(CO)=CC(=O)C2=C1SCC(=O)N2,0,0.23175037,16510 -52376,CC(C)(OC1OC(CO)C(O)C(O)C1O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O,0,0.5318866,5424 -52379,O=C(OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0,0.5642148,4710 -52385,CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12,0,0.3664644,10075 -52395,O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12,0,0.41236222,8462 -52396,CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,0,0.31885982,11979 -52397,O=C(/C=C/c1ccc(O)cc1)OCc1occc(=O)c1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@@H]1O,0,0.21393214,17624 -52398,O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,1,0.69620824,2280 -52410,COc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.481712,6596 -52411,O=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.5431932,5168 -52417,O=C(COC(=O)CSc1ccc2ccccc2c1)NCc1ccc2c(c1)OCO2,0,0.19095986,19221 -52418,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2ccccc2c1,0,0.2529876,15200 -52425,CC1CCCN(c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2[N+](=O)[O-])C1,0,0.21200013,17759 -52429,S=C(Nc1ccc(Oc2ccc(NC(=S)NC3CCCCC3)cc2)cc1)NC1CCCCC1,0,0.48699966,6484 -52434,Nc1nc(SCC(=O)Nc2ccccc2Oc2ccccc2)n[nH]1,0,0.24594083,15608 -52450,Cc1ccc(CNC(=O)C2=NNC(=O)CC2)cc1,0,0.16442879,21258 -52454,COc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1,0,0.40970758,8544 -52463,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)COc1cccc(F)c1,0,0.6652702,2786 -52471,O=C(CSc1ccc2c(c1)OCCO2)NC(=O)Cc1ccccc1,0,0.19293849,19073 -52486,COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c(C)cc1[N+](=O)[O-],0,0.28988534,13247 -52496,Cc1ccc(C(NC(=O)N(Cc2ccccc2)Cc2ccccc2)C(Cl)Cl)cc1F,0,0.4813423,6604 -52509,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Cc1ccccc1,0,0.25264397,15221 -52515,C/C(=N\OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1,1,0.42837617,7985 -52531,CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2,1,0.95000994,7 -52546,O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1,0,0.568505,4627 -52550,Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)n1,1,0.628716,3419 -52555,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc4ccccc4c3)ccc12,0,0.280528,13704 -52562,Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.7336767,1701 -52564,O=C(CSc1nnc(NCc2ccccc2)s1)N1CCOCC1,0,0.03610634,29126 -52567,N#Cc1ccsc1NC(=O)COC(=O)c1ccc2ccccc2c1,0,0.38902283,9264 -52575,CC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12,0,0.516439,5779 -52587,S=C(NCc1ccccc1)NCc1ccc(CNC(=S)NCc2ccccc2)cc1,0,0.6615375,2843 -52591,Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1,1,0.6928552,2317 -52593,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,1,0.3566082,10459 -52594,Cc1ccc(Nc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)cs2)cc1,0,0.66656286,2763 -52597,O=[N+]([O-])c1ccc(/C=N/Nc2ccc3ccccc3c2)o1,0,0.9006377,105 -52598,O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1,0,0.2158182,17504 -52604,Cc1cc(NC(=O)c2ccc(C)s2)n(-c2nc3ccccc3[nH]2)n1,0,0.7707722,1188 -52608,NC(=O)c1ccc(Oc2ccc(Cl)c3ccccc23)c([N+](=O)[O-])c1,0,0.7054618,2134 -52622,CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.67069787,2686 -52651,C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12,0,0.24775867,15513 -52652,O=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21,0,0.36564073,10100 -52658,COC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1,0,0.04691131,28920 -52671,Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1,0,0.74368924,1547 -52691,CC1CC(C)CN(C(=O)C(NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)C1,1,0.17188872,20646 -52692,Cc1c(C2=CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1C,0,0.72346836,1854 -52694,O=C(NC1CCCc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.28541067,13463 -52697,Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccncc2)S(=O)(=O)c2ccccc2)c1,0,0.17946418,20070 -52705,O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.39257827,9123 -52713,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.3745568,9792 -52714,Cc1cccc(-n2c(O)c(/C=N/NC(=O)c3ccccc3Cl)c3ccccc3c2=O)n1,0,0.67719376,2582 -52718,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2,0,0.37073693,9930 -52723,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1,0,0.17633192,20291 -52726,O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1,0,0.12981878,23930 -52736,CCNc1ccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1[N+](=O)[O-],0,0.64345163,3151 -52742,COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2C)ccc1OS(=O)(=O)c1ccc(C)cc1,1,0.54486114,5134 -52745,Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc2s1,0,0.50073355,6176 -52750,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.14715353,22586 -52754,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.4236971,8116 -52757,CN1/C(=C\C=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21,0,0.52892333,5482 -52768,CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C,0,0.70230085,2187 -52772,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NC1CCCC1,0,0.10097438,26121 -52779,CC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.59860283,4023 -52781,O=C(Nc1ccccc1F)C(=Cc1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1ccccc1F,1,0.72646624,1807 -52795,CCn1c(C)nc2cc(C(=O)NNC(=O)CCC3CCCC3)ccc21,0,0.09173902,26777 -52812,CC(Oc1ccc2oc3ccccc3c2c1)C(=O)NC12CC3CC(CC(C3)C1)C2,1,0.44091073,7620 -52826,COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc5ccccc5c4)[nH]c3c2)cc1,0,0.80152375,834 -52828,O=C(N/N=C/CCc1ccccc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.6509512,3005 -52830,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)CCC2,0,0.39071518,9201 -52832,CC1CCCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)C1C,0,0.031598244,29183 -52836,COc1cc(/C=N/Nc2ccc3ccccc3c2)ccc1OC(=O)c1ccco1,0,0.84366894,431 -52839,O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(Cl)cc1,0,0.62479204,3513 -52841,Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC(C)C3,0,0.6304263,3383 -52851,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccccn1,1,0.5551463,4916 -52857,Cc1ccccc1N=C1SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1,0,0.6600591,2868 -52866,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19347027,19043 -52876,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1,0,0.38080394,9545 -52877,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.04715865,28910 -52885,CN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1F,1,0.30575746,12552 -52887,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,1,0.4525746,7305 -52894,CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1,0,0.2412625,15905 -52900,CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nnc12,0,0.44589332,7495 -52903,S=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.29692167,12928 -52910,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.16533935,21173 -52924,COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1,0,0.7457583,1506 -52940,N#Cc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,1,0.8471139,404 -52942,O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.83201694,525 -52943,O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccccc1-c1ccccc1,0,0.28702858,13386 -52947,COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CCCC4)o3)c3ccccc3n2)cc1OC,1,0.5558412,4903 -52953,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.07777514,27666 -52959,N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCCC2,0,0.5117386,5903 -52961,c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2,0,0.36871842,10006 -52965,COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.21256924,17719 -52988,O=C(COC(=O)Cc1ccsc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.04087102,29057 -53001,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cnccn1,0,0.19769697,18754 -53028,O=C(COC(=O)Cc1ccsc1)NC(c1ccccc1)c1ccccc1,0,0.10762201,25624 -53029,Cc1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1Cc1ccccc1,0,0.5818943,4357 -53033,O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.31690466,12070 -53047,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc2ccccc12,0,0.39105237,9182 -53057,CCCc1nc2ccccc2c(C(=O)OCC(=O)N2CCc3ccccc32)c1CC,1,0.63028187,3388 -53058,CCNc1nc(NCC)n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nnc2n1,0,0.079375766,27579 -53063,CC(CCc1ccccc1)NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.14206205,23020 -53064,COc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1,0,0.7608453,1310 -53065,CCN1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1,0,0.70006514,2218 -53067,O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1,1,0.47674584,6710 -53072,CC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C,0,0.6842704,2473 -53080,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.5570403,4885 -53084,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.32758918,11586 -53112,O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.8833756,175 -53126,COc1ccc2cc(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c1,0,0.5412693,5211 -53127,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1,0,0.28131175,13674 -53133,CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCCC2,0,0.6420102,3176 -53146,Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,1,0.11710496,24888 -53148,O=C(CSCCN1C(=O)c2ccccc2C1=O)Nc1ccc2ccccc2c1,0,0.41939038,8247 -53168,CCC1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)C1=O,0,0.14423186,22815 -53169,O=C(Cc1coc2ccc3ccccc3c12)NCc1cccs1,0,0.6202245,3592 -53179,Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O,1,0.8146775,699 -53184,Cc1ccc(N2N=C(c3ccc(Br)cc3)CCC2=O)cc1,0,0.6930671,2314 -53185,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CCCCC1,0,0.13283153,23706 -53195,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc3ccccc3cc2O)cc1OC,0,0.493429,6338 -53196,O=C(CN1CCCc2ccccc21)NCc1ccccc1Cl,0,0.23352598,16403 -53204,O=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.30201578,12714 -53209,O=C(OCCN1CCCC1=O)c1cc(F)c(F)c(F)c1F,0,0.17100307,20719 -53212,O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1,0,0.12784408,24078 -53215,COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1,0,0.40845856,8599 -53228,O=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCC1,0,0.08054828,27507 -53234,COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccccc1,0,0.717962,1949 -53244,O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.26383314,14585 -53248,CC(/C=N/NC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\c1ccccc1,0,0.8481813,395 -53267,CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.46927807,6889 -53270,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1,0,0.5103634,5930 -53274,O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1,0,0.67441076,2621 -53275,O=C(Cc1ccc(Cl)cc1)NNc1c(F)c(F)cc(F)c1F,0,0.5739208,4515 -53284,Cn1ccnc1SCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.22751264,16781 -53303,O=C(NNC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.093387105,26674 -53307,CC(/C=N/NC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1)c1ccccc1,0,0.7161403,1974 -53309,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccnc1,0,0.46536395,6977 -53310,CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCC(C)C2,0,0.6020546,3952 -53314,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.5386515,5276 -53318,COc1ccc(NC(=O)CCC2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.23429818,16352 -53326,CN=c1scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(C)[nH]c2ccccc12,0,0.779148,1111 -53334,O=C(N/N=C/c1c(O)n(-c2ccc(Cl)cn2)c(=O)c2ccccc12)c1ccncc1,0,0.32875505,11536 -53337,O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccccc1OC(F)F,0,0.17917362,20084 -53340,CC(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O,0,0.34358937,10931 -53342,O=C(NC(=S)N(CCc1ccccc1)CCc1ccccc1)c1ccco1,0,0.54532015,5124 -53348,CC(CCc1ccccc1)NC(=O)COC(=O)CC1CC2CCC1C2,0,0.067457005,28198 -53349,O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCOCC1,0,0.10765799,25621 -53350,Cc1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCc2ccccc2)cc1,1,0.66814315,2730 -53352,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]1,1,0.8171176,667 -53353,O=C(COC(=O)CCC1CCCC1)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.16535395,21171 -53358,Cc1csc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)n1,0,0.21727832,17409 -53362,Cc1ccnc(NC(c2ccncc2)c2c(C)[nH]c3ccccc23)c1,0,0.57462484,4499 -53370,O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1,0,0.17489512,20404 -53372,CN1CCN(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.27180845,14139 -53375,COc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1,0,0.13570787,23488 -53389,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)CCC3,0,0.42275175,8134 -53393,COc1cc(-c2nnc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)o2)cc(OC)c1OC,0,0.8376216,476 -53401,O=C(O)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1,0,0.20044103,18567 -53415,CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(=S)N1,0,0.21216048,17747 -53417,CN1/C(=C\C(=O)Nc2ccc(F)cc2)C(C)(C)c2ccccc21,0,0.5122264,5894 -53418,Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,1,0.7583125,1345 -53419,O=C(CSc1ccc2ccccc2c1)Nc1ncccn1,0,0.18892471,19373 -53426,C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O,0,0.39017978,9220 -53428,Cc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2ccc3ccccc3c12,0,0.50235486,6135 -53438,Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)s1,0,0.0506022,28845 -53442,O=C(N/N=C/c1c(O)n(-c2ccc(Cl)cn2)c(=O)c2ccccc12)C1CC1,0,0.34055632,11053 -53443,O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.44117466,7614 -53444,O=C1CN(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)c2ccccc2N1,0,0.31218383,12286 -53457,O=C(NCCc1ccccn1)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.7346102,1686 -53459,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cccc2ccccc12,0,0.57786137,4428 -53462,O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.32113194,11877 -53470,O=C(NC1CCCCC1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.3056625,12556 -53505,COCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1ccncc1,0,0.48830965,6445 -53511,COc1ccc(CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1F,0,0.31648412,12092 -53512,COc1ccc(-c2cn(-c3ccc(OC)cc3)c3[n+]2-c2ccccc2CC3)cc1,0,0.8286743,565 -53516,Cc1nc(C)c(C(=O)NNC(=O)c2ccc(Br)cc2)s1,0,0.20267856,18409 -53518,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cccc2ccccc12)c1cccs1,0,0.6173769,3652 -53523,O=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1,0,0.5158456,5793 -53551,CC(OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1ccc2ccccc2c1,1,0.6479926,3056 -53553,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)ccc2c1,0,0.04024917,29068 -53558,N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2s1,0,0.8695885,251 -53565,Cc1cc(C)n2cc(CSCc3ccccc3)nc2n1,0,0.25124222,15311 -53572,COCCNC(=O)/C(C#N)=C1\N=C(N)c2ccccc21,0,0.37307084,9851 -53575,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(c2ccc(F)cc2)CC1,0,0.16877156,20886 -53585,CN1CCC(=NNc2ncnc3sc4c(c23)CCCC4)CC1,0,0.5536394,4941 -53591,O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1,0,0.84235245,442 -53592,COc1ccc(OC)c(Nc2ncnc3sc(-c4ccccc4)cc23)c1,0,0.8270199,577 -53604,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccnc1,0,0.29420877,13045 -53616,Cc1cc(C)c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2c1,0,0.4182365,8289 -53617,O=C(C[n+]1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.7252991,1825 -53622,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCC(C)CC1,0,0.14413756,22826 -53629,CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21,0,0.23007676,16601 -53631,Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1,0,0.49405876,6327 -53634,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCC1,0,0.2669954,14430 -53638,CN=C1SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1,0,0.4162551,8344 -53639,c1ccc(-c2[nH]c(-c3ccccc3)[n+](CC3CO3)c2-c2ccccc2)cc1,1,0.75505555,1392 -53644,Cc1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C,0,0.7468394,1492 -53648,CC(C)c1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccnc1,0,0.51858586,5723 -53651,O=C(CCl)N1c2ccccc2OCC1c1ccccc1,0,0.89522046,130 -53672,N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21,0,0.27134526,14163 -53673,Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)cc1,0,0.46068674,7087 -53676,CC1CCCN(c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2[N+](=O)[O-])C1,0,0.31293043,12246 -53685,C(=C/c1nnc2c3ccccc3ncn12)\c1ccccc1,1,0.64775854,3065 -53697,Cc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c([N+](=O)[O-])n1,0,0.15893935,21658 -53702,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1,0,0.22523531,16916 -53705,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1,0,0.35621846,10472 -53710,O=C(CSc1nc2ccccc2s1)NC1CCCc2ccccc21,0,0.3935076,9091 -53729,CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)cc2)cc1,0,0.5771789,4443 -53737,COc1cccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1,0,0.822262,630 -53741,O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.85826266,317 -53742,Cc1cc(NC(=O)/C(C#N)=C/c2ccco2)n(-c2ccccc2)n1,0,0.5568668,4888 -53748,O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,1,0.83419347,503 -53758,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.116275646,24943 -53761,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2ccccc2)cc1,0,0.068222396,28157 -53763,Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12,0,0.55860364,4843 -53774,Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.12379698,24388 -53775,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1Cc1ccco1,1,0.3717492,9893 -53792,COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1,0,0.69565135,2288 -53800,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.07776516,27667 -53804,O=C(NN=C1CCCCC1)NC1CCCCC1,0,0.22080332,17172 -53805,O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1,0,0.8780431,207 -53845,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1cccs1,0,0.46997088,6867 -53850,O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccccc1,0,0.13051833,23873 -53879,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccc2ccccc12,0,0.59807235,4037 -53881,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1C(=O)c1ccccc1,0,0.7383446,1616 -53882,Cc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1,0,0.7281511,1789 -53884,CC1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1,1,0.6659417,2771 -53886,Cc1c(NC(=O)c2c(NC(=O)CNC3CC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.1560829,21889 -53890,CN(C(=S)NC1CCCCC1)C1(c2ccccc2Cl)CCCCC1=O,0,0.27060595,14211 -53891,O=[N+]([O-])c1cc2c(c(CSc3nnc4ccccn34)c1)OCOC2,0,0.15979996,21591 -53894,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1,0,0.53852755,5277 -53895,COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C,0,0.11282562,25211 -53902,O=C(NC1CCCCC1)N(C1=NCCCCC1)c1ccc(Br)cc1,0,0.3233546,11773 -53905,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)N(CCc1ccccc1)Cc1ccccc1,0,0.56843776,4628 -53913,N#CC1(NC(=O)COc2ccc3oc4ccccc4c3c2)CCCCC1,0,0.40766594,8633 -53917,CC1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O,0,0.06987713,28083 -53918,O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(C2CC2)s1,0,0.15348583,22064 -53922,C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccs1,0,0.51712465,5760 -53923,COc1ccc(OCC(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,0,0.29680422,12930 -53936,O=C1NC(CCc2ccccc2)C(=O)N1Cc1cccc2ccccc12,0,0.3397548,11091 -53952,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1,0,0.115613446,24999 -53956,O=C(CN1CCN(c2ncccn2)CC1)N1CCc2ccccc21,0,0.17463249,20425 -53960,CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O,0,0.1493005,22399 -53961,COc1ccc(CCC(=O)N2CCCSC2=Nc2ccc(C(C)=O)cc2)cc1,0,0.3403742,11067 -53968,O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.64220476,3166 -53971,O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NC1CCCCC1,0,0.2187857,17311 -53972,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc2c1CCCCC2,0,0.3141324,12195 -53975,O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1,0,0.310171,12368 -53976,O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(c1ccccc1)c1ccccc1,0,0.1757192,20328 -53980,CC(NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.18146527,19928 -53981,c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1,1,0.7064212,2116 -53992,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1,0,0.26054996,14770 -53995,COc1ccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2N)cc1OC,0,0.5459793,5110 -53997,CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1,0,0.7042407,2150 -53999,Cc1ccc(-c2csc(=Nc3cccnc3)n2CCCN2CCCC2=O)cc1C,0,0.5166486,5770 -54001,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/Sc1ccccc1,0,0.47865647,6662 -54002,COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC,0,0.5361523,5327 -54004,Cc1c(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.14626768,22655 -54018,N=c1sccn1CC(=O)NC(=O)NC1CCCC1,0,0.10976895,25454 -54041,COc1cc(/C=N/OCC(=O)NC2CCCCC2C)ccc1OCc1ccc(Cl)cc1,1,0.50381464,6100 -54042,N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2,0,0.7770183,1144 -54045,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCCCCC1,0,0.16754918,20993 -54051,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1,0,0.10792798,25605 -54053,Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1,0,0.20069309,18549 -54062,CCN=C1NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1,0,0.42686564,8034 -54064,O=C(Nc1nnc(C2CC2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.1794167,20072 -54069,O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1,0,0.29556397,12992 -54078,Cc1cccc(C(C)C)c1NC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.6407955,3190 -54079,FC(F)(F)c1cnc(Oc2cccc3ccccc23)c(Cl)c1,0,0.682926,2494 -54081,CN1N=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC1=O,0,0.10794033,25602 -54088,O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1,0,0.7673178,1239 -54094,S=c1sc(SCCOc2ccccc2)nn1-c1ccccc1,0,0.32081717,11895 -54098,O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(SC(F)F)cc1,1,0.26991683,14257 -54109,CCN(C(=O)CSc1ccc2ccccc2c1)C1CCS(=O)(=O)C1,0,0.0689571,28126 -54110,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O,0,0.29362148,13080 -54113,O=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2,0,0.36671665,10067 -54115,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cccnc1Cl,0,0.06760757,28194 -54117,O=C(Nc1nc(-c2ccncc2)cs1)C1c2ccccc2Oc2ccccc21,0,0.67557216,2603 -54121,O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1,0,0.25866613,14867 -54133,c1ccc2c(C3=NNC(=NC4CC4)SC3)c[nH]c2c1,0,0.36848325,10011 -54135,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3ccccn23)c1C,0,0.2003731,18574 -54149,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cccc2ccccc12,0,0.2630554,14632 -54152,O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.107429795,25638 -54165,Cc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1C,0,0.24137726,15903 -54171,O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1,0,0.115119554,25036 -54174,Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2,0,0.3092313,12396 -54176,O=C(Nc1ccccc1Cc1ccccc1)c1oc2ccccc2c1COc1ccccc1,0,0.82272446,622 -54177,COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.27797583,13828 -54179,COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c(OC)c1,0,0.76099855,1307 -54181,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)[nH]c2c1,0,0.67734486,2580 -54190,O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)CCC2,0,0.19570695,18888 -54193,Nc1nc(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]1,0,0.22220998,17090 -54202,Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccco1,0,0.7180172,1948 -54206,O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1,0,0.5353914,5346 -54208,C/C(=N\NC(=S)NCc1ccccc1)c1ccc2ccccc2c1,1,0.5085312,5987 -54220,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)cc12,0,0.59711725,4055 -54221,COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1,1,0.7938518,922 -54237,COc1ccccc1C1c2c(C)nn(-c3ccccc3)c2NC(=O)C1NC(=O)c1ccccc1,0,0.47735938,6694 -54245,O=C1CN(CC(=O)NC(=O)NCc2ccccc2)CCN1,0,0.11792663,24802 -54247,O=C(CNC(=O)C1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12,0,0.27428806,14021 -54249,O=C(CC1Sc2ccccc2NC1=O)c1ccc(Br)cc1,0,0.4570611,7201 -54250,O=C(N/N=C/c1ccsc1)c1cc(-c2cccs2)nc2ccccc12,1,0.83617336,486 -54255,O=C(/C=C/c1cnc2ccccc2n1)NC1CCCCCC1,0,0.33387575,11325 -54267,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CC2C)cc1,0,0.11661089,24927 -54272,O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1,0,0.43872985,7674 -54283,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1,0,0.31647822,12094 -54285,O=C(COC(=O)/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2,1,0.3173925,12046 -54289,COc1cc2c(cc1NC(=O)c1cc(-c3ccccn3)nc3ccccc13)oc1ccccc12,0,0.745513,1516 -54292,CC1CCC/C(=N\NC(=O)c2ccncc2)C1,0,0.16785328,20956 -54302,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c(C)n1Cc1cccs1,0,0.091646425,26779 -54310,Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.1616133,21459 -54311,O=C(Nc1ccccc1Cl)c1ccccc1Cc1ccccc1,0,0.5599129,4816 -54312,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.22025178,17211 -54316,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.068887725,28130 -54322,O=C(COC(=O)C1CCC1)Nc1ccccc1Sc1ccccc1,0,0.08783428,27035 -54324,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O,1,0.19029985,19283 -54328,O=C(COc1cccc(F)c1)N1c2ccccc2Sc2ccccc21,0,0.7050107,2145 -54332,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cn3nnc4ccccc4c3=O)C2=O)cc1,0,0.28480038,13490 -54339,COc1cc(C(=O)OCc2ccc(C)cc2)cc(NC(=O)c2cccs2)c1OC,1,0.6329928,3327 -54345,CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1,0,0.09685279,26425 -54349,CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)sc(C)c1C,1,0.27928978,13766 -54361,Cc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1,0,0.50745726,6006 -54364,COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C,0,0.3330597,11353 -54377,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1,0,0.37500355,9781 -54382,O=C(COC(=O)COc1ccccc1Cc1ccccc1)Nc1cccnc1Cl,0,0.21856152,17321 -54384,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1OC,0,0.07567661,27788 -54394,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC1CCCCC1,1,0.17144546,20682 -54395,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CCCCC3)ccc21,0,0.09908897,26260 -54407,O=C(Nc1nnc(C2CC2)s1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.2836983,13543 -54412,O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1,0,0.2510824,15323 -54422,CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1,0,0.2630945,14627 -54435,O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1cnccn1,1,0.68520796,2455 -54437,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1cccc2ccccc12,0,0.2421005,15855 -54439,CC(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.62223667,3557 -54447,CCc1ccc(NC(=O)/C(C#N)=C/c2cc3ccc(C)cc3nc2N2CCOCC2)cc1,1,0.85871816,311 -54450,COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1,0,0.29394743,13063 -54451,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1,0,0.41486645,8379 -54453,O=C(NN=C1CCCCC1)c1ccccc1OCc1ccc(F)cc1,0,0.40742838,8640 -54465,Nc1nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n[nH]1,0,0.2753653,13967 -54466,CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)cc2C1=O,0,0.3399596,11084 -54472,Cc1cc(C(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c(C)o1,0,0.51182306,5901 -54479,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.055676926,28674 -54485,COc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.7573311,1355 -54500,O=P(NC(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.5764,4464 -54517,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1,0,0.6170323,3661 -54518,COC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CCCCC2,0,0.5475225,5070 -54520,CN1CCN(c2nc(-c3cc4ccccc4o3)cs2)CC1,0,0.51648414,5776 -54528,Nc1nc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)n[nH]1,0,0.27374431,14045 -54533,S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1,1,0.3774122,9677 -54535,O=C(COc1ncnc2sccc12)NC1CCCc2ccccc21,0,0.28582084,13441 -54538,Cc1cc(OCc2ccc(C(=O)NN=C3CCCC3)cc2)ccc1Cl,0,0.601424,3961 -54539,Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccnc2)c(C)c1,0,0.29092333,13200 -54545,Fc1c(F)c(F)c(N=Cc2ccc3ncccc3c2)c(F)c1F,0,0.7164583,1966 -54549,Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC5CCS(=O)(=O)C5)(C4)C2)C3)cc1,0,0.07500156,27821 -54555,N#C/C(=C\c1c[nH]c2ccccc12)c1nnc2n1CCCCC2,0,0.33682877,11204 -54563,O=C(c1ccccc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.23879828,16070 -54575,COc1cc2c(cc1NC(=O)CSc1nccn1C)oc1ccccc12,0,0.3715117,9905 -54576,CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.34883574,10739 -54578,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.1054289,25783 -54584,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\C(=O)Nc2ccccc21,1,0.8368299,480 -54586,N#Cc1cccc(NC(=O)C2SC(=Nc3ccccc3)C(C(=O)N3CCOCC3)=C2N)c1,0,0.14303127,22938 -54618,COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1,1,0.6818336,2509 -54638,CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ccccc23)nc2ccccc21,0,0.16538158,21168 -54639,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.22383098,16995 -54643,CN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1ccccc1)C1CCCCC1,0,0.07579567,27777 -54652,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O,0,0.108564556,25562 -54657,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NC1CCCc2ccccc21,0,0.08650839,27123 -54659,Cc1ccccc1-n1nnnc1SCCCC(=O)c1ccc(F)cc1,0,0.36925572,9990 -54697,Cc1csc(SCC(=O)NC(=O)Cc2ccccc2)n1,0,0.15028216,22307 -54701,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCS(=O)(=O)C1,0,0.02752227,29214 -54709,Cc1ccc(-n2nnnc2SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1,0,0.5291769,5476 -54718,CC1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCc4ccccc43)c2C1,0,0.61771345,3645 -54721,C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1,0,0.20611365,18176 -54730,CCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.061977442,28440 -54734,COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.6889346,2386 -54739,CSc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.6900292,2367 -54749,O=C(CCCc1nc2ccccc2s1)NC(c1ccccc1)c1ccccc1,0,0.51105833,5913 -54751,O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1,1,0.6923149,2327 -54754,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccccc1Cl,0,0.19332793,19052 -54758,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21,0,0.69348246,2308 -54762,O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(O)cc1,0,0.7330467,1708 -54767,Cc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(Cl)s3)C2=O)cc1,0,0.31875104,11985 -54776,COc1ccc(CNC(=O)COC(=O)CC2CCCC2)cc1,0,0.10456247,25836 -54792,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.6313079,3368 -54809,O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2ccccc2n1,0,0.42807665,8002 -54821,CC1CCCC(NC(=O)COC(=O)CSc2ccc3ccccc3c2)C1C,0,0.063102275,28394 -54823,Cc1cc(C)n2nc(SCC(=O)N3CCc4ccccc43)nc2n1,0,0.20422478,18312 -54832,O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.085836165,27165 -54844,CC1CCc2sc(C(=O)N/N=C/C3CCCCC3)cc2C1,0,0.2276782,16771 -54847,CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1,0,0.04324008,29006 -54853,O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.18225586,19863 -54884,COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1,1,0.43943068,7657 -54888,CC(=O)NC(CC(=O)NC1CCCCCC1)c1ccccc1,0,0.090170965,26878 -54889,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.19161995,19178 -54895,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2,0,0.60396016,3900 -54899,O=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1,0,0.101729035,26065 -54903,CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.13949093,23202 -54907,COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1,1,0.4174118,8312 -54911,Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1,0,0.29175878,13163 -54934,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.5762951,4469 -54935,C/C(=C\c1ccccc1)C1NC(=O)c2c(sc3c2CCCC3)N1,1,0.56885237,4621 -54944,C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1cccnc1,0,0.2752396,13974 -54947,O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccncc2)nc2ccccc12,0,0.8509462,370 -54950,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2ccccc2c1,0,0.30632502,12529 -54965,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.03201158,29180 -54966,CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1,0,0.17190193,20645 -54975,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O,0,0.3490185,10727 -54980,O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(F)cc1,0,0.50399774,6089 -54981,CC(NCc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc21,0,0.2459749,15604 -54982,Cc1nn(CCC(N)=O)c2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.48312548,6558 -54984,O=C(NC(=S)N1CCCCCC1)C1CC1,0,0.12115383,24578 -54994,O=C(N/N=C1/CC(c2ccccc2)Oc2ccccc21)C1CC1,0,0.33859006,11139 -54998,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.26856753,14328 -54999,O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1,1,0.61301666,3735 -55000,COc1cccc(N(C(=O)c2nc3nccc(C)n3n2)c2nc3ccccc3s2)c1,0,0.4626528,7051 -55001,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1OC,1,0.7062641,2118 -55002,Cc1csc(=Nc2cccnc2)n1CC1CCCCC1,0,0.28050128,13705 -55006,N#C/C(C(=O)N1CCCC1)=C1/N=C(N)c2ccccc21,0,0.24307749,15787 -55008,O=c1c2ccccc2nc(SCC2CCCCO2)n1-c1ccccc1,0,0.40532142,8706 -55009,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1,0,0.3305783,11460 -55022,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C,0,0.50736433,6010 -55029,Cc1ccc(N=C2NC(=O)/C(=C\c3ccsc3)S2)c(C)c1,1,0.83951867,463 -55031,C/C(=N\NC(=O)c1ccc(CSc2cccc3cccnc23)cc1)C1CCCCC1,0,0.36183017,10234 -55036,O=C(NC(=S)N(Cc1ccccc1)c1ccccn1)C1CCCCC1,0,0.16914302,20861 -55039,CC1(C)CSC(=NCc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1,0,0.4209077,8192 -55040,O=C(COc1cccc(F)c1)Oc1ccc(C(=O)c2ccccc2)cc1,0,0.5735369,4523 -55041,O=C(COc1ccccc1F)NNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.17641048,20284 -55047,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.5115243,5907 -55051,CCc1nnc(/N=C/c2c(O)n(-c3ccc(Cl)cn3)c(=O)c3ccccc23)s1,0,0.44888172,7408 -55052,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1,0,0.25307244,15192 -55053,O=C(COc1ncnc2scc(-c3ccccc3)c12)NC1CCCc2ccccc21,0,0.69160676,2333 -55072,O=C(Cn1ncc(Cl)c(Cl)c1=O)NCC1CCCCC1,1,0.9080204,82 -55082,COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.7051922,2137 -55086,COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1,0,0.7869699,1009 -55095,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(N=Cc2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.51085293,5915 -55097,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSC1CCCCC1,0,0.19529481,18920 -55098,COc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)N(C)C,1,0.33645716,11223 -55101,Cc1ccc(SCC(=O)OCn2nnc3ccccc3c2=O)cc1C,0,0.25894013,14853 -55104,Cc1ccc(N2C(=O)CC(NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)C2=O)cc1,0,0.10985152,25446 -55111,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21,0,0.11312029,25193 -55119,N#C/C(=C\c1cccnc1)C(=O)NC1CCCCC1,0,0.47462803,6760 -55127,CC(C)(CNC(=S)NCCc1ccccc1)CNC(=S)NCCc1ccccc1,1,0.44719094,7456 -55136,CN(Cc1ccccc1F)c1nc(-c2cccs2)nc2ccccc12,1,0.7188722,1925 -55138,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1649143,21211 -55144,Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1,0,0.70651054,2112 -55151,O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.22141822,17143 -55154,O=C(OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCC2,0,0.18290511,19812 -55156,CC(NC(=O)CCNC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.04197561,29034 -55158,O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1,1,0.852411,362 -55163,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5[nH]3)CCCC4)c2)CC1,0,0.67978746,2539 -55171,CC1CC1C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.39804494,8940 -55174,O=C(Cc1coc2cc3c(cc12)CCC3)NC1CCCCCCC1,0,0.27964488,13747 -55176,O=C(COc1ccccc1)NCC(=O)Nc1cccc2ccccc12,0,0.12579088,24215 -55182,CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.47661918,6712 -55186,Cc1nc2cc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1-c1ccccc1,0,0.15670073,21835 -55187,COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,1,0.6275696,3447 -55188,Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1,0,0.5387855,5271 -55193,COc1ccc(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1,0,0.33275875,11368 -55203,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1,0,0.38920513,9256 -55204,COc1cc(/C=N/OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1,0,0.23188908,16503 -55217,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.3502843,10686 -55225,COc1ccc(CNc2nc(S(=O)(=O)c3ccccc3)c(Cl)s2)cc1OC,0,0.34552106,10861 -55229,O=C(COc1ccc2ccccc2c1)NCCc1ccc2c(c1)OCCO2,0,0.44976586,7373 -55236,COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1F,1,0.83886385,468 -55255,O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.33490032,11284 -55256,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C,1,0.55832684,4853 -55257,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,1,0.7923138,941 -55258,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2,0,0.27475098,14003 -55270,CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccccc2F)C(C)(C)c2ccccc21,0,0.22554615,16901 -55273,Fc1ccccc1-c1csc(=Nc2cccnc2)n1CCCn1ccnc1,0,0.2789711,13780 -55274,O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.7619319,1294 -55275,c1cncc(N=c2scc(-c3cccc4ccccc34)n2CCCn2ccnc2)c1,0,0.5453757,5121 -55279,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.52345496,5607 -55289,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)ccc2OC)cc1,0,0.5504981,5005 -55299,O=C1CN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c2ccccc2N1,0,0.47630405,6715 -55301,O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.15300918,22106 -55302,Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.27387574,14040 -55307,O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.61475146,3699 -55309,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)c2)c(C)c1,0,0.6563962,2930 -55315,Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C)CC3)c2c1C,0,0.84065956,458 -55328,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(F)cc2)cc1,0,0.20856635,17995 -55329,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)o3)ccc2N2CCCCC2)cc1,0,0.6963602,2277 -55331,COc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1S(N)(=O)=O,0,0.22641753,16853 -55350,O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.3335299,11335 -55351,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)c1ccc(OC(F)F)cc1,0,0.043235566,29007 -55360,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.3849629,9414 -55374,O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc2c(c1)OCO2,0,0.18343264,19775 -55375,Cc1ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc2c1,0,0.5333125,5390 -55376,CN(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12,0,0.30663595,12509 -55377,Cc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1,0,0.24402747,15727 -55383,CC(NC(=O)COc1ncnc2cc([N+](=O)[O-])ccc12)c1ccccc1,0,0.23967712,16010 -55405,CCNc1nc(NCC)n2c(SCC(=O)N(CC)C3CCCCC3)nnc2n1,0,0.07021726,28062 -55410,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC(=O)CC(C)(C)C3)cc2)c(Br)c1,0,0.563808,4715 -55413,COc1ccccc1C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.32125276,11871 -55415,Cc1nn(-c2ccccc2)c(Cl)c1C=Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.48970634,6414 -55419,O=C(CN1CCN(c2ccccc2O)CC1)NNC(=O)c1ccc(Cl)cc1,0,0.24177998,15874 -55428,Cc1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1C,0,0.77568424,1156 -55434,COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)CC2,1,0.5486871,5046 -55439,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1,1,0.8650333,275 -55444,COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCCN2CCOCC2)ccc1N1CCOCC1,0,0.21966778,17248 -55453,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1Sc1ccc(Cl)cc1,0,0.20970146,17903 -55473,Cc1ccc(C)c(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1,0,0.7034322,2165 -55487,O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O,0,0.3676117,10044 -55488,CC1CCCC(C)N1C(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1,0,0.13595219,23476 -55501,c1ccc2oc(C3=NNC(=NC4CC4)SC3)cc2c1,1,0.5453938,5120 -55502,CCN(CC)c1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2-n2cncn2)cc1,0,0.21296215,17691 -55506,CCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1,0,0.33859956,11138 -55514,O=C1CCCC(O)=C1N=Nc1ccc2c(c1)OCO2,0,0.42591867,8053 -55516,Cc1nn(-c2ccccn2)c2c1C(c1c(F)cccc1Cl)C1=C(N2)c2ccccc2C1=O,0,0.630018,3392 -55517,CN1/C(=C\C(=O)CSc2nnc(NCc3ccccc3)s2)C(C)(C)c2ccccc21,1,0.29044706,13222 -55524,O=C(NC(c1ccccc1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.23201863,16492 -55530,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.38517967,9404 -55531,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2,0,0.13931409,23214 -55534,COc1ccc2cc(/C(C)=N/NC(=O)c3cc(-c4cccnc4)nc4ccccc34)ccc2c1,0,0.7257427,1817 -55539,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2cccnc2)nc2ccccc12,0,0.8258756,587 -55550,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCC3)c1,0,0.13232116,23747 -55559,O=C(CNc1ccccc1-c1ccccc1)NCc1ccccc1,0,0.37798053,9643 -55570,Cc1cc(C)nc(N=Nc2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)n1,0,0.7542265,1402 -55592,O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,1,0.7996445,853 -55595,CC(CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O,1,0.80980736,742 -55596,COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1,1,0.61253345,3744 -55600,Clc1ccc(-c2nnc(COc3ncnc4sccc34)o2)cc1,0,0.5442708,5150 -55611,C=C(C)CN=C1SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(N)=O,1,0.6904522,2355 -55616,O=C(NN=C1CCCC1)NC1CCCCC1,0,0.22080332,17173 -55622,Cc1nn2c(nc(N3CCOCC3)c3ccccc32)c1C=C(C#N)C#N,0,0.55539,4913 -55628,Cn1cnnc1SCC(=O)NN(c1ccccc1)c1ccccc1,0,0.21811679,17353 -55632,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.501708,6144 -55633,N#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.8111971,734 -55637,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1,0,0.18038924,20006 -55638,COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1,0,0.8432488,433 -55639,Cc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1,0,0.455621,7229 -55652,CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1,1,0.6190777,3614 -55656,Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3ccc(O)cc3)cc2)cc1,0,0.65012777,3014 -55658,NS(=O)(=O)c1ccc(N/N=C2/CCCCC2C2CCCCC2)c([N+](=O)[O-])c1,1,0.29767564,12901 -55661,CC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C,0,0.66847265,2722 -55671,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)ccc12,0,0.4554219,7235 -55679,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1,0,0.08353547,27317 -55684,CCOC(=O)Cc1csc(SCc2cc(=O)oc3cc(O)ccc23)n1,0,0.34642678,10827 -55686,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1,0,0.048298545,28892 -55689,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.22564098,16894 -55692,CC1CCc2c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)csc2C1,0,0.13503185,23549 -55699,CCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1nccn12,0,0.69147104,2336 -55700,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.52148336,5641 -55703,CC(C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)N1C(=O)c2ccccc2C1=O,0,0.28539422,13467 -55711,COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.68725777,2420 -55714,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CCCCC1,0,0.37670916,9699 -55716,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2,0,0.31671956,12080 -55723,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.40923432,8568 -55726,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.14639407,22639 -55728,CN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21,0,0.33098263,11431 -55739,Cc1[nH]c2ccccc2c1C(=O)CN1CC=C(c2ccccc2)CC1,1,0.8268853,578 -55745,Nc1nc(SCC(=O)NN(c2ccccc2)c2ccccc2)n[nH]1,0,0.24346517,15754 -55748,Cc1c(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)cccc1[N+](=O)[O-],0,0.712186,2047 -55753,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1,0,0.10392499,25892 -55761,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1nc(-c2ccccc2)cs1,0,0.36248627,10212 -55779,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11891993,24720 -55791,O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.3097689,12381 -55796,COc1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2CC2CCCO2)cc1,0,0.36315447,10186 -55801,O=C(COC(=O)C1CC1)Nc1ccccc1Sc1ccccc1,0,0.09725136,26398 -55803,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Sc1ccccc1,0,0.13670354,23419 -55805,Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2ccccc2c1,0,0.7566693,1364 -55822,O=S(=O)(NC1=NCCCCC1)c1ccc2ccccc2c1,0,0.27895772,13782 -55830,CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1,0,0.36542192,10107 -55834,Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.162451,21396 -55839,CC1CN(S(=O)(=O)c2ccc(C(=O)NN3CCN(C)CC3)cc2)CC(C)O1,0,0.15712748,21801 -55844,O=C(COC(=O)COc1ccc2ccccc2c1)NC1CCCc2ccccc21,0,0.21604344,17492 -55845,O=C(CSc1ccc(Cl)cc1)Nc1ncccn1,0,0.22798285,16753 -55846,CCN(CC)S(=O)(=O)c1ccc(C2=NOC3(C2)N(C)c2ccccc2C3(C)C)cc1,0,0.3971153,8965 -55850,O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.10533623,25785 -55855,Cc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,1,0.3943181,9063 -55862,CCc1cc(C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1,0,0.68695575,2428 -55864,O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.2946209,13031 -55865,CC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2,0,0.48167643,6597 -55866,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C34CCC(CC3)C4)c2)cc1,0,0.15472537,21988 -55870,O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)Nc1ccccc1OC(F)F,0,0.37012437,9952 -55871,Cc1cc(SCc2cc(=O)n3ccsc3n2)nc2ccccc12,0,0.60557336,3869 -55872,Cc1cccc(C(=O)NCCC(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)c1,0,0.4133549,8426 -55884,O=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.30156904,12728 -55885,O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1-c1ccccc1,0,0.5109533,5914 -55901,CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1,0,0.18482059,19686 -55903,Cn1c(CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc(=O)c2ccccc21,0,0.1037827,25905 -55910,CCOC(=O)c1cc(NC(=O)Nc2nccs2)c(C)nc1C,0,0.3044515,12601 -55913,COc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1,0,0.22060566,17188 -55914,Fc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1,1,0.8748822,221 -55928,CN1c2ccccc2C(C)(C)C12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2,0,0.35679886,10448 -55932,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1,0,0.3754849,9759 -55938,Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1,0,0.5476516,5066 -55940,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.15273501,22134 -55943,Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1,1,0.71976984,1902 -55949,CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1,0,0.20302437,18385 -55951,O=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.34661862,10816 -55958,O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.64846337,3047 -55962,O=C(CSc1ncn[nH]1)NN(c1ccccc1)c1ccccc1,0,0.2665929,14449 -55963,O=[N+]([O-])c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1,1,0.56043416,4805 -55965,CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.19560304,18896 -55967,Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1,1,0.44885144,7410 -55981,O=C(NN=C1CCCCCC1)NC1CCCCC1,0,0.22080332,17174 -55985,CC(NC(=O)COC(=O)Cn1cnc2ccccc2c1=O)C1CC2CCC1C2,0,0.03682348,29113 -55988,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2,0,0.17747335,20206 -55997,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.43188053,7869 -56010,O=C(COC(=O)c1cccnc1Nc1ccccc1F)NC1CC1,0,0.09846714,26306 -56016,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.46201894,7064 -56021,Cc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1Cc1ccccc1,0,0.5680102,4634 -56022,Nn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1,0,0.317349,12048 -56024,Cc1ccc(C2=NN(C(=O)CSc3nc(N)cc(N)n3)C(c3ccco3)C2)cc1,0,0.6420329,3173 -56029,c1csc(CNc2ccc3c(c2)OCCO3)c1,0,0.32330915,11777 -56046,O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(Cc2ccccc2)CC1,0,0.23932819,16034 -56053,C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc2c1=O,1,0.4915945,6373 -56060,COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1,0,0.24425644,15711 -56064,O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.110388435,25402 -56070,Cc1cc(C)c2[nH]c(O)c(N=NC(=O)c3cc4c(s3)CCCC4)c2c1,0,0.6638993,2809 -56075,O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.1881259,19437 -56078,CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2,1,0.5142341,5845 -56080,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O,0,0.068117715,28166 -56084,O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.46144688,7076 -56085,Cc1c(NC(=O)COC(=O)c2ccc[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.05166754,28817 -56088,CC(c1nc2ccccc2c(=O)[nH]1)N(C)c1ccc2ccccc2c1,0,0.68950117,2378 -56096,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.0864865,27125 -56097,CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2C)Cc2ccco2)cc1,0,0.15243073,22163 -56105,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccncc1,0,0.39444262,9061 -56119,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19209222,19134 -56121,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.62804216,3430 -56136,O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1,0,0.05445187,28711 -56137,O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.51236933,5886 -56141,O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1,1,0.41334215,8428 -56146,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.3500124,10693 -56155,C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.18023083,20011 -56165,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1345854,23587 -56168,Cc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.10512604,25798 -56170,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.14555326,22713 -56173,Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.68981826,2370 -56185,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1ccc(C2CCCCC2)cc1,0,0.1390044,23241 -56186,O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.25166678,15284 -56187,O=S(=O)(c1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1)N1CCOCC1,0,0.52740026,5521 -56193,O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc21,0,0.44932985,7393 -56194,CCn1c(C)nc2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cc(C)cc34)ccc21,0,0.51275533,5878 -56211,COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.35219178,10617 -56213,O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NC1CCCCCCC1,0,0.13291319,23703 -56219,O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1,0,0.1754463,20356 -56228,Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)Nc4ccccc4)c(C)oc3c3ccccc23)cc1,0,0.7619374,1293 -56251,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCCC3)c2)cc1,0,0.245672,15632 -56255,CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCCC2,0,0.63452387,3298 -56256,Cn1nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc2c1=O,0,0.24079159,15933 -56272,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1,0,0.22604087,16867 -56285,Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1,0,0.19978628,18617 -56298,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1,0,0.09960262,26220 -56306,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.3579566,10403 -56317,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CCCC1,0,0.37670916,9700 -56319,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCCC2)cc1,0,0.6331632,3324 -56321,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCC2,0,0.4539405,7267 -56322,O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07979707,27560 -56339,CCOc1ccc(S(=O)(=O)N/N=C(\C)C2CCCCC2)cc1,0,0.31052244,12352 -56345,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1,0,0.6902468,2360 -56346,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCCC1,0,0.6769257,2583 -56359,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.38877127,9272 -56360,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21,0,0.71484697,1999 -56374,Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27206042,14130 -56377,O=C(OC(C(=O)NCc1ccco1)C(OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1,0,0.2142636,17607 -56389,O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.89729255,115 -56399,CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10750988,25633 -56400,Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.19095986,19222 -56404,Nc1nc(-c2ccc(Cl)cc2)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.6215594,3571 -56412,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc2ccccc12,0,0.17451161,20442 -56418,COc1ccc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)cn1,0,0.4335451,7818 -56425,Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(=O)[nH]c4)cc3)sc2c1,0,0.5221207,5629 -56427,Cc1nc(CC(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cs1,0,0.15030679,22305 -56430,O=S(=O)(Nc1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(Cl)cc1,0,0.49115816,6379 -56431,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(C)oc3C)c2)cc1,0,0.2654397,14507 -56438,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.14561993,22705 -56452,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1,0,0.6142159,3713 -56455,CC(NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2,0,0.05301214,28772 -56458,CCCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n[nH]c1=O,0,0.30436543,12608 -56468,COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.10127225,26093 -56479,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1,0,0.27623755,13929 -56482,CC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C12CC3CC(CC(C3)C1)C2,0,0.068776354,28132 -56494,CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2c1,0,0.16270663,21380 -56497,O=c1[nH]c(CSc2ncccn2)nc2c1cnn2-c1ccccc1,0,0.24301676,15790 -56506,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.74429846,1534 -56510,Cc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1,0,0.52660453,5536 -56522,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.40130326,8820 -56525,O=S(=O)(Nc1ccc(N=Nc2ccc(O)c3ccccc23)cc1)c1ccccc1,0,0.6027561,3940 -56532,O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.37743875,9676 -56535,S=C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,0,0.52599645,5550 -56541,Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1,0,0.38218606,9498 -56558,Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.1772458,20220 -56563,COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1OC,0,0.30822304,12435 -56566,O=S(=O)(ON(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,0,0.3266333,11620 -56579,O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC(=O)NC1CCCC1,0,0.35663366,10458 -56585,CC1C/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC(C)(C)C1,0,0.381284,9524 -56587,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7651352,1264 -56588,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl,0,0.14269814,22965 -56590,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13637546,23452 -56599,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.5801007,4384 -56602,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc2ccccc12,0,0.07383017,27882 -56606,O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,0,0.596196,4068 -56607,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCCCC2)c1,0,0.18135972,19936 -56614,Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCCC3,0,0.44850174,7417 -56621,CCn1c(C)nc2cc(C(=O)NNC(=O)CCC3CCCCC3)ccc21,0,0.09394037,26640 -56630,Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)n1CC1CCCO1,0,0.12253261,24490 -56633,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.34201157,10988 -56641,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1=O,0,0.068117715,28167 -56643,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.40991485,8535 -56645,Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.24140418,15902 -56648,N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.24321742,15775 -56650,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1,1,0.59625053,4066 -56654,COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1,0,0.60393286,3901 -56655,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.50647277,6034 -56660,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)cc1,0,0.7003888,2213 -56674,O=[N+]([O-])c1cc2c(c(CSc3nnnn3-c3ccc(O)cc3)c1)OCOC2,0,0.37510505,9778 -56685,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/CCCc2ccccc21,0,0.5280505,5501 -56688,O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16134447,21486 -56691,CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCOCC2)CC1,0,0.032709435,29172 -56692,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1,0,0.42072952,8199 -56695,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.38830006,9289 -56701,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1,0,0.6968052,2269 -56715,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.13773586,23338 -56719,COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.03710374,29110 -56721,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,1,0.7571044,1357 -56735,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.35079703,10662 -56738,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12,0,0.4345957,7788 -56740,CCn1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(=O)c2ccc(C)nc21,0,0.18955277,19334 -56751,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.1951657,18930 -56752,O=C(NNC(=S)NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.15345998,22068 -56753,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1,0,0.22558366,16900 -56755,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.36896548,9997 -56756,O=c1[nH]c(CSc2nnc3ccccn23)nc2ccccc12,0,0.18946776,19341 -56760,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.78775764,999 -56764,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc2ccccc2c1,0,0.15407333,22023 -56776,COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)csc2=Nc2cccc(C)c2)ccc1O,1,0.8532925,353 -56779,COC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2,0,0.27035573,14225 -56780,CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)c1,0,0.4705313,6853 -56787,CC(CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.19063127,19245 -56791,COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)sc2c1CCC(C)C2,0,0.32210168,11829 -56794,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)NC1CCCCC1,0,0.17126848,20697 -56798,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCC3)c2)cc1,0,0.23460129,16334 -56810,Cc1c(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.13750944,23350 -56812,Cc1cc(C(=O)COC(=O)CN=C2NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1,0,0.54882324,5042 -56831,O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.1650401,21202 -56838,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.39888662,8902 -56852,CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3c(C)c(C)ccc23)n1,0,0.2633973,14617 -56864,O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1,1,0.7796287,1104 -56865,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CCCC2)c1,0,0.1874171,19483 -56881,O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccnc1,0,0.90732336,84 -56884,O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1,1,0.90645015,90 -56888,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCO2,0,0.18307564,19802 -56894,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07136542,28015 -56895,O=C(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.4899297,6404 -56900,O=S(=O)(NCC1COc2ccccc2O1)c1ccc2ccccc2c1,0,0.4890597,6425 -56910,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc3ccccc23)c1,0,0.2610058,14737 -56912,CN(C)C(=O)C1c2ccccc2-c2ccccc2CS1(=O)=O,0,0.17697395,20243 -56913,COc1cc(C2NCCC(=O)C2(C)C)cc(OC)c1OC,0,0.37439153,9800 -56914,CCc1c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(-c3ccccc3)nn2c1=O,0,0.6420839,3170 -56922,COc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC(C)(C)O2,0,0.18382595,19751 -56926,Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cc(-c5cccc(F)c5)no4)c3c2c1,0,0.35588998,10484 -56929,Cc1ccc(-n2c(Cl)c(Cl)[nH]c(=O)c2=O)cc1,0,0.5173138,5755 -56936,Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1,0,0.3214638,11859 -56938,O=S(=O)(CC12C3C4C5C1C2C(Br)(C43)C51OCCO1)c1ccccc1,0,0.276181,13933 -56945,O=c1cc([O-])[n+]2c3n1CCCN3CCC2,0,0.2015361,18481 -56952,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1,0,0.15580335,21918 -56961,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1,0,0.48254323,6570 -56964,O=C(/C=C/c1cccs1)Nc1ccncc1,0,0.35064346,10669 -56976,O=C(c1ccccc1)c1c(O)nc(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.5028812,6124 -56977,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccnc1Cl,0,0.39172268,9153 -56981,O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1,0,0.18263444,19829 -56986,CCOC(=O)c1c(C)oc2c(CC(=O)c3ccccc3)c(Cl)c(O)c(O)c12,0,0.78044295,1090 -56997,Cc1c(O)c(S(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.64582676,3101 -57005,O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCC(N2CCCCC2)CC1,0,0.35284224,10588 -57021,CC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1,0,0.17769067,20194 -57022,COc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1,0,0.2998685,12810 -57031,COc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(C)(C)O2,0,0.3907095,9203 -57046,CC1CCN(c2c(NCC3CCC(C(=O)Nc4ccccn4)CC3)c(=O)c2=O)CC1,0,0.18616162,19579 -57049,O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCN(C2CCCCC2)CC1,0,0.11970317,24665 -57050,O=C(NC1CCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.6729207,2650 -57051,CCC(C)NC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.64521253,3118 -57052,CN1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1,0,0.6478833,3060 -57053,CC1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1,0,0.58054525,4380 -57057,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1,0,0.08408814,27279 -57058,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.33288556,11361 -57064,CC(C)(C)C1C=C(Sc2ccccc2)C(=O)O1,0,0.3844977,9425 -57066,CC1(C)CCC(C)(C)NC(=S)N1,0,0.21857499,17320 -57070,O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.60633945,3853 -57071,Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.75358456,1410 -57076,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2,0,0.6635815,2819 -57077,Cc1ccc2oc(=O)c3cc(C(=O)NCCN4CCc5ccccc5C4)sc3c2c1,0,0.7038605,2159 -57078,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3c2c1,0,0.73957163,1598 -57081,COc1ccc(Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1,0,0.60398567,3898 -57085,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CC(=O)Nc2ccccc21,0,0.39839405,8926 -57086,O=C(NCCc1ccccc1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.5891221,4207 -57089,CC(=O)C1=C(O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccccc12,0,0.8063565,774 -57091,COc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1,0,0.7825847,1065 -57092,Cc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.66738003,2745 -57099,CCCC1CCC(C(=O)n2nc(N)c3cc4ccc(OC)cc4nc32)CC1,0,0.6540634,2958 -57100,[O-][n+]1cccc2ncc3cscc3c21,0,0.2866406,13402 -57106,CCCC(=O)Nc1ccc(C(=O)NN=C(C2CC2)C2CC2)cc1,0,0.19873564,18676 -57107,C=C(C)C1CC=C(C)/C(=N/NC(=S)Nc2ccccc2)C1,0,0.23939632,16029 -57110,COC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1Oc1nc(OC)cc(OC)n1,0,0.6550149,2947 -57114,C(=C/c1ccccc1)\CNn1cnnc1,0,0.1712921,20694 -57126,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,0,0.18887873,19378 -57128,CC12CCC(c3c1nc1ccccc1[n+]3[O-])C2(C)C,0,0.2232492,17027 -57133,CCOC(=O)C1=C(C)NC(c2cccs2)C(=O)N1,0,0.15131986,22244 -57138,Cc1ccc(NC(=O)CC2S/C(=N/N=C3\CCCc4ccccc43)NC2=O)cc1,1,0.43270394,7848 -57139,O=C1OC(Cc2ccccn2)C(=O)C1=C1SCCS1,0,0.22999229,16609 -57141,O=C1OC(Cc2ccncc2)C(O)=C1C1=NCCCN1,0,0.20772034,18052 -57142,O=C1OC(Cc2ccccn2)C(O)=C1C1=NCCCN1,0,0.21942244,17272 -57145,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,0,0.3972824,8959 -57150,CCOC(=O)N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1,0,0.111452654,25320 -57162,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,0,0.4833893,6550 -57168,O=C(COc1ccc(Br)cc1CNCCCN1CCOCC1)Nc1ccccc1,0,0.20503807,18260 -57172,Cc1ccsc1C(=O)NNC(=O)C1CC=CCC1C(=O)O,0,0.11637503,24938 -57174,CCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C,0,0.12545344,24246 -57175,CCOC(=O)C1=C(O)CSC1=Nc1cccc2ccccc12,0,0.6723164,2664 -57176,C/C(=N\NC(=O)C1CC1)c1cccnc1,0,0.22083278,17169 -57192,CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O,0,0.2672775,14409 -57194,CCC(C(=O)NC1CCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21,0,0.2917821,13160 -57203,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCCN1CCCCC1,0,0.2540107,15130 -57208,COc1ccc(-c2c(O)c(C#N)c(-c3ccccc3)n(-c3ccc(OC)cc3)c2=O)cc1,0,0.62725383,3455 -57217,O=C(NC1CCCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.20142744,18489 -57218,Cc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2,0,0.12692375,24148 -57223,CCN1CCCC(NC(=O)c2cc([N+](=O)[O-])ccc2OC)C1,0,0.21143901,17785 -57230,O=C1OC(Cc2ccccn2)C(O)=C1C1=NCCCCN1,0,0.2432878,15767 -57241,Cc1cc(Cl)ccc1OCC(=O)N/N=C1\CC2C=CCC12,0,0.27304792,14085 -57242,Nc1nnc(SC2CCCC2)s1,0,0.1909425,19225 -57243,C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C2CC2)c1,0,0.1408997,23095 -57244,O=C(N/N=C\CCc1ccccc1)c1ccco1,0,0.379331,9600 -57245,COc1ccccc1N1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O,0,0.38327143,9461 -57248,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.21428925,17604 -57249,O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Nc1ccccc1C(=O)O,0,0.20704056,18108 -57258,Cc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.109567046,25478 -57284,CC1CN(Cc2ccccc2)c2ccccc2NC1=S,0,0.38505423,9409 -57286,CC1CN(C(=O)c2ccccc2)c2ccccc2NC1=O,0,0.24459669,15698 -57305,COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1,0,0.3411688,11021 -57310,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1,0,0.14821646,22484 -57316,CCCCN1C(=O)Nc2ccccc2S1(=O)=O,0,0.19948263,18626 -57319,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,0,0.25053045,15352 -57342,O=C(Oc1cncc(Cl)c1)c1sccc1Cl,0,0.44566524,7500 -57347,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)C12CC3CC(CC(C3)C1)C2,0,0.3042201,12618 -57355,O=C(NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O)C1CC1,0,0.15059955,22290 -57364,Cc1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1,0,0.7051607,2140 -57368,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc2ccccc2cc1O,0,0.74509907,1524 -57383,c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1,1,0.42961335,7940 -57384,O=c1c(CN2CCN(c3ccccn3)CC2)coc2ccccc12,0,0.36291116,10202 -57394,Cc1cc(C)n2nc(N)c(N=Nc3ccc4c(c3)OCO4)c2n1,0,0.5663453,4660 -57400,CCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1,0,0.23127422,16535 -57407,CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)C(C(=O)O)C1,0,0.58823407,4224 -57409,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,0,0.2703154,14227 -57417,CCn1c(-c2cc(C3CC3)nc3ccccc23)n[nH]c1=S,0,0.51079226,5920 -57421,COc1ccc(C2Nc3ccccc3C(=O)N2O)cc1CN1CCOCC1,0,0.48452368,6521 -57426,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccccc1F,0,0.19396476,19000 -57430,Cc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.32437307,11726 -57432,Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.341144,11025 -57434,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2,0,0.28810683,13336 -57435,O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)NC1CC1,0,0.256342,15002 -57449,O=C(NC(=S)NC(c1ccccc1)c1ccncc1)c1ccccc1,0,0.11432995,25096 -57456,Cn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1,0,0.17176746,20651 -57458,CC(=O)C1C2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12,0,0.5665242,4654 -57463,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,0,0.07816326,27650 -57480,Cc1nn(C)c(C(=O)Nc2cccc(CN3CCOCC3)c2)c1Br,0,0.20523742,18244 -57499,Cc1cc(C)n2c(-c3ccccc3Cl)nnc2n1,0,0.4088512,8588 -57500,Cc1ccc2oc(=O)cc(/C=C/c3ccccc3)c2c1,0,0.88593835,167 -57505,COc1ccc(N2CCN(CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1,0,0.5041737,6082 -57506,CC(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)OCO2,0,0.13929754,23216 -57522,CNc1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1=O,0,0.7800467,1095 -57525,Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1,0,0.586088,4275 -57538,O=C(Cc1nn[nH]n1)c1ccccc1O,0,0.124790184,24295 -57550,Cc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C,0,0.27144605,14156 -57551,Cc1c(-c2nnc(SCC(=O)O)n2-c2ccccc2Br)nnn1-c1ccccc1,0,0.22961205,16643 -57566,Cc1nnc(SCCN2CCOCC2)c2nn(-c3ccccc3F)c(C)c12,0,0.3390438,11119 -57573,CN1C(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)N(C)C1=S,0,0.34246358,10970 -57575,O=C(/C=C\c1cccs1)c1c(O)ccc2ccc(=O)oc12,1,0.90926963,76 -57584,Cc1nnc(SCC(=O)NC2CCCCC2)n1C1CCCCC1,0,0.08277354,27353 -57590,CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1,0,0.2147607,17577 -57593,O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1cccc(Br)c1,1,0.33126813,11415 -57597,Cc1ccccc1-n1c(O)c(/C=N/c2nccs2)c(=O)[nH]c1=O,0,0.2641511,14563 -57603,CC1(C(=O)NCCCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br,0,0.18583289,19606 -57607,CC1(C)CC2c3cccc(C(=O)O)c3C(=O)N2c2c1ccc1ccccc21,0,0.5283599,5493 -57610,COc1ccc2cc(/C=N/NC(=O)c3c(Cl)cnn3C)c(Cl)nc2c1,0,0.6983643,2239 -57614,C(=N/N=C/c1cccnc1)\c1cccnc1,0,0.39137974,9167 -57620,C=C1CC2C3CC[C@@]4(OCOC45COCO5)[C@@]3(C)C(O)CC2[C@@]2(C)CCC(=O)C=C12,1,0.14584379,22689 -57639,CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1,0,0.7065624,2111 -57649,O=C(c1cccnc1)c1cccnc1,0,0.16105221,21504 -57659,Cc1cc(C)[n+](C2C3CC4CC(C3)CC2C4)o1,0,0.56580234,4673 -57671,CCCc1cc2c(=O)n(NC(=O)c3nn(C)cc3[N+](=O)[O-])c(C)nc2s1,0,0.390387,9210 -57688,Cc1c(O)c2c(=O)n(-c3ccccc3)c(-c3ccccc3)cc2oc1=O,0,0.56707186,4646 -57692,C=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1,0,0.124276206,24339 -57694,O=C(N/N=C\c1cccc(OC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2,0,0.55768204,4869 -57700,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1,0,0.11831417,24772 -57702,S=C1Nc2cc(Cl)ccc2Sc2ccccc21,0,0.72667485,1805 -57709,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC,0,0.49229556,6357 -57712,S=C(NCCCN1CCOCC1)NCCCN1CCOCC1,0,0.24149185,15897 -57713,CCN(CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,0,0.21641922,17465 -57721,CCN(C(=O)CN1CCCCC1)C1(C)C(=O)c2ccccc2C1=O,0,0.14864245,22455 -57723,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12,1,0.7901391,970 -57726,O=C(CC1CS(=O)(=O)CC1CC(=O)Oc1ccccc1F)Oc1ccccc1F,0,0.10302996,25945 -57727,O=C1NC(=O)C2(COC(c3ccncc3)OC2)S1,0,0.1372729,23379 -57728,O=C(N/N=C1\CCc2ccccc21)c1ccncc1,0,0.105975054,25732 -57731,CC1Cc2cccc3c(O)c(C(=O)c4nn[nH]n4)c(=O)n1c23,0,0.17403734,20482 -57734,CC(C)=C1C2CCC1C(C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)C2C(=O)O,0,0.6668269,2759 -57735,CN(C)C1C(=O)c2ccccc2C1=O,0,0.32751676,11591 -57743,Cc1nc(Cl)sc1C(=O)NC(C)c1ccc(Cl)cc1,0,0.38809785,9299 -57754,Cn1c(CS/C(N)=N/N=C/c2ccccc2)c(Br)c(=O)n1-c1ccccc1,0,0.48830613,6446 -57755,O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccccc1,0,0.16423872,21273 -57759,Cc1cc(/C=N/NC(=O)c2c(Br)cnn2C)c(C)n1-c1cccc(Br)c1,0,0.65704614,2920 -57764,O=C(N/N=C/c1ccncc1)C1C2CCCCCCC21,0,0.2509876,15329 -57783,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cc1OC,0,0.29782677,12895 -57795,C(=N/Nc1nnnn1-c1ccccc1)\c1ccncc1,0,0.22458728,16958 -57796,COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccco2)cc1OC,0,0.3494024,10719 -57799,CCN(C(=O)CN1CCOCC1)C1(C)C(=O)c2ccccc2C1=O,0,0.1188904,24723 -57801,N#Cc1cn(OCc2ccccc2)c(=O)[nH]c1=O,0,0.24618314,15599 -57806,O=C(NN1C(=O)C2C3CCC(O3)C2C1=O)c1ccc(Cl)cc1,0,0.12594861,24206 -57811,CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=O)N1,0,0.35189974,10623 -57815,CCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C,0,0.08766531,27044 -57820,Cc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)c(C)n1-c1cccc(Br)c1,0,0.7257969,1816 -57828,COc1ccc(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1OC,0,0.23366877,16394 -57837,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,0,0.7331868,1706 -57839,CC(C)=C1C2CCC1C1C(=O)N(NC(=O)c3ccco3)C(=O)C21,0,0.12392449,24378 -57844,O=C(O)CC1S/C(=N/N=C2CCCCC2)N(c2ccccc2)C1=O,0,0.16964729,20814 -57847,C[n+]1ccccc1COc1ccc(C(C)(C)C)cc1,0,0.6156717,3686 -57848,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,0,0.37558103,9755 -57851,CCn1c(NC(=O)c2nn(C)cc2Br)nc2ccccc21,0,0.40425152,8729 -57857,CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.13399547,23628 -57870,N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCO3)nc1C#N,1,0.6910808,2344 -57871,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,0,0.56044716,4804 -57879,CN1CCC(Oc2ccc(Sc3ccccc3)cc2)CC1,0,0.45300677,7292 -57880,Nc1c(Cl)ncnc1N1CCN(c2ncnc(Cl)c2N)CC1,0,0.7501753,1451 -57887,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.21451524,17589 -57897,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,0,0.12065909,24605 -57903,O=c1[nH]c(=S)[nH]c(O)c1CN1CCCCC1,0,0.14763342,22537 -57913,CN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,1,0.74099296,1580 -57918,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCCC1,0,0.21629012,17475 -57919,CC(OCCN1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.5269459,5529 -57922,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,0,0.4865799,6490 -57930,O=C1C2=C(CCCC2)C(=O)N1c1cccc(OCCBr)c1,0,0.34083724,11036 -57936,O=C(NNCC(O)COc1ccccc1)c1ccccc1,0,0.17565414,20336 -57944,Cc1nnc(-c2ccco2)c2cn(-c3cccc(Br)c3)nc12,0,0.5580253,4861 -57946,C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)c2cccnc2)c1,0,0.33721334,11191 -57955,CC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2,0,0.47633365,6713 -57961,S=C(Cc1cccnc1)N1CCOCC1,0,0.07138589,28012 -57964,OC12ONC(c3ccccn3)C1N1CCC2CC1,1,0.20063142,18557 -57969,O=C(C(=O)N1CCCc2ccccc21)N1CCCc2ccccc21,0,0.25547296,15042 -57971,COC1C/C(=N\O)C2OC(c3ccccc3)OCC2O1,0,0.2622535,14677 -57976,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccco1,0,0.086889096,27099 -57982,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc2ccccc2o1,0,0.6871962,2421 -57989,COc1cc2c(cc1OC)C(=O)NCC(C)(C)O2,0,0.35354114,10554 -57993,Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)n[nH]2)o1,0,0.65874773,2889 -57997,CCOc1ccccc1C(=O)NN1C(=O)CCC1=O,0,0.15497987,21971 -58002,CC(C(=O)N1CCOCC1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,0,0.03473459,29146 -58005,Cc1ccc(-c2nnc(N(NC(=S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1,0,0.597738,4043 -58006,CC(=O)C(=S)NN(c1ccccc1)c1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.6181338,3634 -58007,CSc1nnc(CSc2cc(C)nc(N(C)C)n2)o1,0,0.18437926,19724 -58012,CC1(C)OC(C)(C)/C(=C/Nc2ccccc2)C1=O,0,0.33835322,11150 -58019,O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21,0,0.71516275,1993 -58026,CNC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.2907886,13211 -58028,c1ccc2c(-c3nn[nH]n3)cccc2c1,0,0.20177752,18470 -58029,O=C(N/N=C/C1CC2CCC1C2)c1ccc2c(c1)OCO2,0,0.14420116,22819 -58032,COc1cc(OC)nc(N/N=C(\c2ccccc2)c2ccncc2)n1,0,0.4617082,7071 -58033,O=C(N/N=C(/c1ccccc1)c1ccncc1)c1ccc2c(c1)OCO2,0,0.21319649,17675 -58036,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1,0,0.209231,17938 -58041,O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.41022462,8528 -58045,C/C(=N\NC(=O)C1CC1)c1cccs1,0,0.27618277,13932 -58053,CN1CCC(=NNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.17653114,20273 -58055,Cc1c(NC(=S)NC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1177257,24823 -58062,O=C(Nn1cnnc1)c1ccc(Br)s1,0,0.26448828,14548 -58067,O=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1,0,0.040417686,29065 -58070,Cc1[nH]nc(Sc2ccccn2)c1[N+](=O)[O-],0,0.19171184,19167 -58072,CCCN1CNC(=S)N(CC2CCCO2)C1,0,0.180586,19988 -58077,Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)ccc21,0,0.24733613,15530 -58080,O=C(NN1CCCCC1)c1cccc(COc2ccc(Cl)cc2)c1,0,0.3757621,9746 -58093,C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2cccnc2)cc1,0,0.19584294,18878 -58094,Cn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1,0,0.12156227,24552 -58102,Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1,0,0.3152463,12150 -58103,C/C(=N\NC(=O)CC1(C)OCCO1)c1cccs1,0,0.19613305,18853 -58105,S=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)Nc1ccccc1,0,0.38994452,9230 -58110,C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1,0,0.30087796,12759 -58111,Oc1ccccc1C=NC(c1ccccc1)C(O)c1ccccc1,0,0.607907,3822 -58114,O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C/c1ccncc1,0,0.36771476,10042 -58118,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccnc1,0,0.13945018,23206 -58120,Cn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)Cc2ccccc2)n1,0,0.30092302,12753 -58129,O=C(CC1CCCCC1)NCCOc1ccccc1,0,0.1375749,23346 -58136,Cc1ccc2c(c1)C(=O)c1ccccc1CS2=O,0,0.43992594,7643 -58137,O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC2CCC1C2,0,0.23519368,16299 -58139,Cn1c(N=NC(=O)c2ccccc2)c(O)c2ccccc21,0,0.44604483,7488 -58152,CN(C)c1ccc(/C=N\Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.784603,1045 -58157,CCCc1nc2c([nH]1)C(c1cccnc1)C(C#N)=C(N)O2,0,0.44841123,7419 -58159,CC1=NNC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1,0,0.35917073,10352 -58168,COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.64896095,3036 -58182,Cc1nn(C)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.14369453,22870 -58193,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccn1,0,0.10416494,25869 -58199,O=P(c1ccccc1)(c1ccccc1)N(c1ccccc1)c1ccccc1,0,0.60219055,3948 -58207,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)n1,0,0.2895808,13265 -58219,Cn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1,0,0.20376977,18343 -58221,O=C(CSc1nncn1-c1cccnc1)N1CCOCC1,0,0.0464379,28933 -58229,C/C(=N\NC(=O)c1ccn[nH]1)c1cn(C)nc1C,0,0.11063289,25381 -58231,OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1,0,0.34952685,10712 -58235,c1ccc2c(c1)CC1CNCc3cccc(c31)S2,0,0.5247038,5583 -58241,Cc1occc1C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O,0,0.08460613,27247 -58254,CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O,0,0.56361824,4722 -58258,Cc1nn(Cc2ccc(C(=O)N3CCOCC3)o2)c(C)c1Br,0,0.073581375,27896 -58264,COc1ccccc1N1CC(C)C(=O)NC1=S,0,0.25969514,14817 -58266,CN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C,0,0.7248629,1834 -58269,Brc1ccc(N=C(c2ccccc2)c2ccncc2)cc1,0,0.29974577,12817 -58279,O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2,0,0.30363044,12641 -58282,Cc1ccc(S(=O)(=O)C(c2ccccc2)c2c(C)noc2C)cc1,0,0.5373881,5303 -58286,O=C1CCN(C(=O)c2cccs2)c2ccccc21,0,0.21737538,17401 -58288,CC1=C2C3OC(=O)C(C)[C@@H]3CC[C@](C)(O)C2C2C3C4C5(C12)[C@H]1OC(=O)[C@@H](C)C1CC[C@]4(C)O[C@]5(C)[C@@H]3O,0,0.3939936,9075 -58290,CC(=O)N1[C@@H]2CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@@]21C(C)=O,0,0.18459421,19705 -58306,Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1cccnc1,0,0.7114457,2052 -58312,O=C(N/C(C(=O)N1CCOCC1)=C(\Sc1ncccn1)c1ccccc1)c1ccccc1,0,0.040170792,29070 -58315,COc1ccc2oc(=O)c(-c3ccccc3C(=O)N3CCOCC3)cc2c1,0,0.26336658,14619 -58318,C/C(=N\NC(=O)c1cccnc1)c1c(O)cc(C)oc1=O,0,0.24840821,15469 -58322,Cc1ccccc1NC(=O)CSc1nc2n(n1)CCCCC2,0,0.112445176,25239 -58326,O=C1NC(=O)C2(COC(c3cccnc3)OC2)S1,0,0.15267627,22139 -58334,CC1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1,0,0.07645784,27741 -58336,CCOC(=O)n1n[n+]([O-])c2ccccc21,0,0.19148865,19186 -58337,O=C(Nc1c2c(nc3c1CCC3)CCCC2)c1ccccn1,0,0.43646234,7731 -58340,O=C(CN1CCN(c2ccccc2)CC1)N/N=C/c1cccc(F)c1,0,0.123872615,24382 -58350,Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,0,0.24011165,15974 -58365,O=C1c2ccccc2C(=O)N1CCCCON1C(=O)c2ccccc2C1=O,0,0.4311711,7891 -58370,CC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2,0,0.29454863,13032 -58382,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccco1,0,0.73038447,1762 -58391,S=C(c1ccccc1)N1CCCc2ccccc21,0,0.25307903,15191 -58399,Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1,0,0.32141724,11862 -58400,Cc1noc(C)c1C1(O)CCCCCCCCCCC1,0,0.23747727,16150 -58401,Cc1noc(-c2ccccc2)c1C1(O)CCCCCC1,0,0.32141724,11863 -58404,CCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12,0,0.7965967,888 -58406,O=C1CCCC(=O)C1=C1SCCS1,0,0.22090459,17167 -58409,Cc1cccc(C)c1NC(=O)C1(NC(=O)C2CCC(=O)N2)CCCCC1,0,0.054693785,28700 -58410,CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1,1,0.7007965,2206 -58419,Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O,0,0.5323516,5410 -58420,Cn1c(N)c(C(c2ccccc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O,0,0.31751034,12039 -58424,N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCOCC1,0,0.17569235,20331 -58439,O=C1CC(c2ccccc2)CC(=O)C1Sc1ccc(Cl)cc1,0,0.54470885,5136 -58441,Cc1ccc(C2=Nc3ccccc3N(C(=O)c3ccccc3)C(C)C2)cc1,0,0.6823544,2503 -58443,CCOC(=O)C(C(=O)c1ccccc1)C1CC(C)NC(=S)N1,0,0.15307647,22099 -58450,CC1N=NC(c2ccc(F)cc2)=CN1O,0,0.30335978,12651 -58451,C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O,0,0.52927935,5473 -58459,O=C(CN1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21,0,0.33281118,11364 -58465,O=C(c1cc2ccccc2c(=O)o1)N1CCCC1,0,0.08009451,27544 -58476,CC1CN(C(=O)C2CC2)C(C)CN1C(=O)C1CC1,0,0.14788374,22513 -58477,O=C(Nc1cccc(NC(=O)C2CC2)n1)C1CC1,0,0.11897671,24718 -58484,CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1,0,0.1389972,23242 -58489,Cc1nn(CC(=O)Nc2ccncc2)c(C)c1[N+](=O)[O-],0,0.09800617,26347 -58495,O=C(NNC(=O)c1cccnc1)NC12CC3CC(CC(C3)C1)C2,0,0.10115921,26102 -58501,COC(=O)C1=NNCC12CC(=O)N(c1ccc(Br)cc1)C2=O,0,0.1564916,21850 -58505,Cc1c(O)c(S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.527112,5527 -58508,COc1ccc2c(c1)sc1nc(O)c(-c3c(C)cc(C)cc3C)c(=O)n12,0,0.7462876,1499 -58514,FC(F)(F)c1cc(-c2ccco2)nc2ncnn12,0,0.31436393,12188 -58518,COc1cccc(C(=O)Nc2c3c(nc4c2CCC4)CCCC3)c1,0,0.33315688,11349 -58524,CC12CN3CN(C1)CC(C)(C3)C2=NO,0,0.22864611,16705 -58528,CC1=C(C)CC(C(=O)NNC(=O)c2csc(C)c2C)C(C(=O)O)C1,0,0.18856189,19408 -58529,Cc1ccc2c(c1)C=CC(C)(C)S2(=O)=O,0,0.3124965,12271 -58532,CN1CCN(CCOC2c3ccccc3CSc3ccc(Cl)cc32)CC1,1,0.6233225,3537 -58537,N=Cc1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O,0,0.5024463,6133 -58539,O=C1c2ccccc2C(=O)N1CCCON1C(=O)c2ccccc2C1=O,0,0.43225828,7858 -58545,S=C(NC1CCCC1)NC1CC1,0,0.28703266,13385 -58548,CCN1CCS/C1=C/C=C/C1=[N+](CC)CCS1,0,0.50568974,6053 -58550,COc1ccccc1C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1,0,0.50296783,6121 -58552,COc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1,0,0.25253057,15232 -58553,O=C(CCCc1ccccc1)NC1CC1,0,0.17680316,20252 -58555,Brc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.46605226,6958 -58556,Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)c1,0,0.14141563,23059 -58558,c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1,0,0.5392777,5259 -58568,C/C(CCc1ccccc1)=N\NC(=O)CCc1ccccc1,0,0.37598503,9738 -58569,CCCC[n+]1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.61467,3703 -58570,CCCCN1C=CC(=C2N=c3cccc([N+](=O)[O-])c3=N2)C=C1,0,0.4080244,8619 -58573,Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21,0,0.52076185,5660 -58575,CCOCCN1CCN(C(=O)CN2CCCC2=O)CC1,0,0.0848418,27231 -58579,O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1,0,0.45323876,7287 -58580,Cc1nc2ccccc2n1CSc1ccccc1,0,0.43395394,7802 -58583,COc1ccc(/C=C2\CCCC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1,1,0.66997486,2697 -58584,CCOC(=O)c1c(NCc2ccccc2)n[nH]c1C,0,0.2914397,13176 -58592,O=C(Nc1cccc(C2OCCCO2)c1)c1cccs1,0,0.20699446,18113 -58596,Cc1c(-c2n[nH]c(=S)n2-c2ccc(C(F)(F)F)cc2)nnn1-c1ccccc1,0,0.2942711,13043 -58604,CCn1ccc(C(=O)NC2=NCCS2)n1,0,0.14303568,22937 -58607,c1ccc(SCCN2CCc3ccccc3C2)cc1,0,0.38743645,9330 -58623,CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21,0,0.459696,7117 -58624,CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ncccn1)c1ccccc1,0,0.08927201,26949 -58625,COc1ccc(N=Cc2c(O)n(CC3CCCO3)c(=O)[nH]c2=O)cc1,0,0.24335317,15762 -58626,O=C(Nc1ccc2[nH]c(=S)sc2c1)c1ccccc1,0,0.4726634,6801 -58628,O=C1C2C3C=CC(C4CC34)C2C(=O)N1Cc1ccco1,0,0.14895001,22429 -58629,O=C(CCC(=O)Nc1cccc2ccccc12)N/N=C/c1ccco1,0,0.25804004,14898 -58630,CCCC1(CCC)C(=O)NC(=NCCc2ccc(OC)c(OC)c2)NC1=O,0,0.22328216,17026 -58640,COc1ccc(-c2cnc3c(c2)CCC3(C#N)C#N)cc1,1,0.5137877,5857 -58648,CC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(C)C4)C2,0,0.24828066,15472 -58649,Cn1c(CNCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.76132905,1300 -58652,O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccncc1,0,0.33634186,11226 -58653,C1COCCNCCOCCOCCOCCN1,0,0.19259988,19103 -58654,c1ccc2c(c1)OCCOCCOCCOCCOc1ccccc1OCCOCCOCCO2,0,0.40672097,8660 -58667,N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCCCC1,0,0.1479472,22505 -58685,C=CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n[nH]c1=S,1,0.67886996,2552 -58686,CC1CC(NNC(=O)c2ccccc2)=Nc2ccccc2N1C,0,0.19436029,18979 -58688,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccncc1,0,0.18233193,19857 -58691,Nc1nonc1NC(=O)NN=C1CCCCC1,0,0.16648254,21086 -58693,c1ccc(CCSc2ncnc3nc[nH]c23)cc1,0,0.28211686,13626 -58699,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,0,0.1325897,23729 -58710,Cc1cc(CCCCCCCCc2cc(C)cc(=O)o2)oc(=O)c1,0,0.5498747,5017 -58714,ClC(Cl)c1nnc(-c2ccccc2)c(-c2c[nH]c3ccccc23)n1,1,0.65237,2983 -58720,CN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1,0,0.63134855,3367 -58726,C/C(=N/N=C1/NC(=O)CC(C(=O)Nc2ccccc2)S1)c1cccs1,0,0.22987258,16623 -58728,C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1cnccn1,0,0.10939815,25493 -58738,O=C(Nc1sc2c(c1CN1CCOCC1)CCC2)c1ccc(F)cc1,0,0.5771924,4442 -58739,Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C,0,0.5562595,4894 -58740,O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccco1,0,0.5309526,5444 -58749,CC1=CCn2c(=O)c3ccccc3c(=O)n2C1,0,0.2692455,14289 -58764,O=C(c1cccnc1)c1cc2ccccc2[nH]1,0,0.34059876,11051 -58768,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1,0,0.34979513,10703 -58776,O=C1C2CCCN2C(=O)N1CCN1CCN(CCO)CC1,0,0.15324533,22085 -58790,O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C1CCC1,0,0.13925187,23221 -58796,Cn1c[n+](C)cc1-c1ccc(/C(N)=N/O)cc1,0,0.21553357,17522 -58800,Cn1cc(Br)c(C(=O)N/N=C/c2cccc(OC3CSC3)c2)n1,0,0.45051834,7356 -58805,COc1ccc(/C=N\NC(=O)c2nn(C)cc2Cl)cc1CN1CCOCC1,0,0.44267192,7579 -58819,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,0,0.1481346,22489 -58822,Cc1cc(C)[n+]2n1C(=O)C(c1ccccc1)=C2[O-],0,0.4636833,7020 -58823,Cc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1,0,0.41256604,8452 -58824,CC12CCCc3c(O)cc(=O)n(c31)-c1ccccc12,0,0.4408299,7622 -58826,COc1ccc(COCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC,0,0.35342354,10558 -58835,C[n+]1cn(/N=C/c2ccccc2)c2ccccc21,0,0.4426539,7580 -58837,O=C(Nc1nncs1)C(Sc1ccccc1)c1ccccc1,0,0.23516162,16300 -58842,S=C1NCCOCCNC(=S)NCCOCCOCCOCCN1,0,0.17166361,20663 -58848,Cc1c(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])cnn1C,0,0.1624069,21401 -58852,O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1,0,0.4174103,8313 -58868,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,0,0.2263651,16858 -58872,CCOC12CC(C)(C)CC(C)(CC3=C1C(=O)CC(C)(C)C3)C2,0,0.18046519,19997 -58873,O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1,0,0.3738524,9824 -58874,CSc1nnc(-c2cc(C)on2)n1-c1ccccc1,0,0.24821487,15476 -58878,CNc1c(N=Cc2cccnc2)c(=O)n(C)c(=O)n1C,0,0.30444238,12603 -58884,CC(=O)N1c2ccccc2C2(O)N=C(C)SC12,0,0.20780967,18042 -58892,Cc1cc(C)n2cc(COc3ccc4ccccc4c3)nc2n1,0,0.63252133,3338 -58910,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.47134435,6832 -58911,Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1,0,0.16223349,21416 -58912,Cc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-],0,0.08788637,27030 -58920,Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)cs1,0,0.65927404,2882 -58921,Cc1ccc(S(=O)(=O)NNC(=O)c2csnn2)cc1,0,0.17038128,20764 -58922,O=C1SCC(c2ccccc2)=NN1Cc1ccccc1,0,0.5179006,5741 -58933,C/C(=N/NC(=O)c1ccco1)c1cccc(NC(=O)c2ccc(C)s2)c1,0,0.48272756,6567 -58937,O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2,0,0.33676562,11210 -58941,C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO,0,0.20599534,18186 -58953,CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cn1,0,0.50450957,6075 -58955,Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C,0,0.27351627,14058 -58956,C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2cccs2)cc1,0,0.36004052,10308 -58963,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.23003669,16604 -58967,O=C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.16959518,20819 -58970,Cc1nc2ccccc2c(=O)n1Nc1cccc(Cl)c1,0,0.5812333,4367 -58972,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(F)cc1,0,0.34104738,11030 -58982,CCOC(=O)c1c(C)[nH]c(C=C2C(=O)CCCC2=O)c1O,0,0.5199213,5686 -58989,CSc1nc(/C=C2\C=Nc3ccccc32)c(O)n1C,0,0.6528093,2978 -58991,CCOC(=O)c1ccc(-c2cc(C)no2)[nH]1,0,0.30985275,12377 -58993,CN1CCC(C2(O)c3ccccc3CCc3ccccc32)CC1,0,0.3729871,9856 -58994,CCN1C(=O)CC2(C[N+]3(C)CCC2CC3)C1=O,0,0.15013611,22320 -58995,N#CC(C(=O)NC1CCCCC1)=C1CCCCCC1,0,0.32375556,11747 -59004,COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1,0,0.17868312,20125 -59005,Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1,0,0.48105383,6610 -59007,COc1ccc(C2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cc1CN1CCCC1,0,0.59016895,4180 -59020,CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.43858215,7683 -59027,O=C1NCCNC(=O)c2ccccc2OCCOc2ccccc21,0,0.31998673,11934 -59028,CN(C)N1C(=O)CC(NNC(=O)c2ccncc2)C1=O,0,0.073034644,27927 -59037,CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1,0,0.7548023,1396 -59038,Cc1nc(-c2cccc3ccccc23)ccc1C(=O)O,0,0.4649929,6987 -59039,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccco3)o2)CC1,0,0.13689199,23405 -59045,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C\c1ccnn1C,0,0.47200045,6818 -59049,O=C(N/N=C/c1ccsc1)c1cc(-c2ccncc2)nc2ccccc12,1,0.6688274,2715 -59050,Cc1ccc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)nc1,0,0.17279665,20587 -59066,CCn1ncc(/C=C/C(=O)C2CC2)c1C,0,0.5808025,4372 -59076,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,0,0.24665278,15564 -59078,O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.21059176,17836 -59088,CSc1nc(O)c(/C=C2\C=Nc3ccccc32)[nH]1,0,0.6809688,2520 -59089,O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(Cn2cccn2)o1,1,0.71790034,1950 -59098,c1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1,0,0.3472129,10796 -59099,Cc1nc(Cl)c2c(n1)NC1=C(O2)C(=O)CCC1,0,0.5080227,5995 -59102,CCCCN1C(=O)C(=O)N(c2ccccc2)C1=S,0,0.20745236,18074 -59106,C=CCn1cccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1=S,1,0.84313196,435 -59124,C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccncc2)cc1,0,0.1241742,24354 -59127,CCC1(C)OC(=O)NN(c2ccc(C)cc2)C1(C)O,0,0.3497421,10708 -59130,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1,0,0.120983906,24588 -59140,Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1,0,0.719618,1904 -59144,CSC1=NC(C)(C)CC2(C)Nc3ccccc3N12,0,0.19148819,19187 -59146,Cc1cc(C)n(C(=O)C(C(=O)c2ccccc2)C(C)C)n1,0,0.16355011,21321 -59149,Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1,0,0.72329676,1859 -59150,Cc1ccc(NC(Cc2cc(C)no2)c2ccccc2)cc1,0,0.5141708,5848 -59151,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2ccccn2)o1,0,0.43838063,7686 -59154,CC1=C(C(=O)OC(C)C)C(c2cncc(-c3ccc(F)cc3)c2)C(C#N)=C(N)O1,0,0.7626288,1286 -59156,COC(=O)C1CC(=O)c2ccsc2C1,0,0.17612903,20306 -59167,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.16033512,21556 -59169,O=C(O)c1ccccc1-c1nc2ccccc2n1-c1ccccc1,0,0.56996864,4604 -59185,Cc1nn(C)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.22197026,17102 -59191,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)cc1,0,0.18149836,19925 -59207,Cc1nn(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2,0,0.491716,6371 -59210,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,1,0.12870769,24025 -59216,COc1cccc(N2C(=O)C(Cc3c[nH]c4ccccc34)NC2=S)c1,0,0.5913268,4163 -59217,O=C(NC(=S)Nc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5388239,5270 -59218,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1,0,0.5618284,4754 -59222,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1,0,0.3470279,10804 -59229,CC(NC(=O)C1CC12CCC2)c1ccccc1,0,0.17589554,20320 -59240,O=C(CN1CCCCC1)N/N=C/c1ccccc1OCc1ccccc1,0,0.2943536,13039 -59248,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCC1,0,0.15443943,22000 -59249,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1,0,0.15802261,21724 -59250,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCC3)cc2)CC1,0,0.16085286,21521 -59253,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.49178737,6369 -59260,CC(NC(=O)C1CCCC1)C1CC2CCC1C2,0,0.2935271,13085 -59263,O=C(NN=C1CCCCCC1)c1c[nH]c2ccccc12,0,0.27473658,14005 -59265,c1ccc(C2OCCN3CCCCC23)cc1,0,0.2454871,15648 -59268,O=C(c1cc2ccccc2c(=O)o1)N1CCCCCC1,0,0.08265373,27356 -59270,Cn1ncc(Br)c1C(=O)NC(=S)N1CCN(c2ccccn2)CC1,0,0.12861122,24036 -59280,O=c1ccn(Cc2ccc(F)cc2)c2ccnc(C(F)(F)F)c12,0,0.52369803,5603 -59286,CCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1,0,0.52548903,5562 -59288,O=C1c2ccccc2C(=O)N1n1cccc1,0,0.3021223,12709 -59319,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(C)c1C,0,0.23250723,16458 -59327,O=C1COC(c2ccccc2)C2CCCCN12,0,0.19218735,19126 -59340,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,0,0.36392808,10154 -59342,O=C(NC12C3C4C5C1C2C(Br)(C43)C51OCCO1)NC12C3C4C5C1C2C(Br)(C43)C51OCCO1,0,0.21206616,17753 -59346,CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1,0,0.08283305,27352 -59351,O=c1[nH]c(CSc2ccccn2)nc2c1cnn2-c1ccccc1,0,0.4073656,8642 -59359,Cc1ccc2c(c1)C=CC(C)(C)S2=O,0,0.322266,11823 -59363,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)s1,0,0.52613664,5545 -59366,COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)c1,0,0.6844923,2470 -59370,COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)[nH]nnc4c23)cc1,0,0.58375937,4323 -59375,O=C(NCCOCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.14858991,22461 -59376,CC1OC(C)(C)OC1C1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1,0,0.26392087,14578 -59378,O=C(c1ccccn1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.375235,9769 -59401,O=c1[nH]ncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl,0,0.67441624,2620 -59411,CCn1cc(C(=O)NC(C)C2CC3CCC2C3)cn1,0,0.2131307,17677 -59416,c1cc(-c2cccs2)nc(-c2cccs2)c1,0,0.47579288,6727 -59417,C/C(=N\NC(=O)c1ccc(=O)[nH]n1)c1cccnc1,0,0.08717357,27077 -59420,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1,0,0.7399654,1595 -59421,O=C(CSc1ncn[nH]1)Nc1nsc(-c2ccccc2)n1,0,0.2477077,15515 -59431,CC1(C)CC(=O)C(N=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)=C(O)C1,0,0.20801352,18030 -59439,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC2CCCC2)cc1,0,0.17991951,20038 -59453,C(Cc1nn[nH]n1)Cc1nn[nH]n1,0,0.13643897,23447 -59467,CC(NC(=O)Cc1ccccc1)c1cc2c(cc1Br)OCCCO2,0,0.3454884,10863 -59468,O=C(N/N=C/c1ccncc1)c1ccc(-n2cccc2)cc1,0,0.16658883,21075 -59470,COc1ccc(/C=C/C(=O)Nc2cccc(N3CCOCC3)c2)cc1OC,0,0.44286692,7570 -59475,C[n+]1cccc(C(=O)NCC2CCCO2)c1,0,0.18874463,19392 -59481,C/C(CCc1ccccc1)=N\NC(=O)CC(=O)NCCc1ccccc1,0,0.1116887,25299 -59488,CC12CCC(C(=O)N(NC(=O)c3cccnc3)C1=O)C2(C)C,0,0.11301863,25198 -59499,Cn1nc([N+](=O)[O-])nc1N1CCOCC1,0,0.1752481,20371 -59501,O=C1CCCCC1c1cccc2ccccc12,0,0.32532373,11676 -59516,c1ccc(Oc2cc(-n3cncn3)ncn2)cc1,0,0.15146855,22234 -59517,CCNC(=O)CC1SC(=Nc2cccc3ccccc23)N(C)C1=O,0,0.21285537,17698 -59524,O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccncc1,0,0.63311595,3325 -59525,CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1,1,0.58411914,4312 -59527,Clc1ccc(-c2nnc3n2CCCCS3)cc1,0,0.26615137,14473 -59530,Cc1[nH]n(-c2ccccc2)c(=S)c1C=NCCCN=Cc1c(C)[nH]n(-c2ccccc2)c1=S,0,0.84625685,412 -59544,CSc1nnc(-c2cc[n+](C)cc2)n1CCO,0,0.13813423,23309 -59547,CN1CCCC1=Nc1c2c(nc3ccccc13)N(C)CC2,0,0.71679884,1962 -59553,CN1c2ccccc2Oc2ccccc21,0,0.41905427,8261 -59556,O=C(N=NC(=O)c1ccco1)c1ccc2c(O)n(N3C(=O)c4ccccc4C3=O)c(O)c2c1,0,0.6166128,3669 -59564,Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1,0,0.13016482,23902 -59565,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O,0,0.28035402,13716 -59570,On1nnc2ccc3ccccc3c21,0,0.2754725,13962 -59574,C/C(=N\NC(=O)c1ccn(C)n1)c1cccc(NC(=O)c2ccc(C)s2)c1,0,0.38007528,9568 -59579,COC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCCCC2,0,0.3263701,11628 -59593,CC(=O)N1CCc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc21,0,0.15113217,22258 -59603,O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1,0,0.47017145,6861 -59605,S=c1[nH]nc(-c2cccc(Cl)c2)n1CCN1CCCCC1,0,0.3125927,12263 -59608,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,0,0.66319877,2827 -59610,c1ccc2c(CN3CCOCC3)csc2c1,0,0.2865265,13410 -59619,C(CCc1nn[nH]n1)CCc1nn[nH]n1,0,0.13549016,23509 -59620,CN1C(=O)/C(=C\c2ccncc2)SC1=Nc1ccccc1,0,0.46426594,7005 -59627,O=C(NCc1ccccc1)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.3183582,11998 -59632,COc1cc(CC(CC(=O)O)CC(C)OCc2ccccc2)cc(OC)c1,0,0.3255933,11663 -59647,O=C(c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)N1CCCCC1,0,0.12129998,24572 -59657,c1ccc(C(c2ccccn2)c2ccccn2)cc1,0,0.23235746,16469 -59665,COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(F)cc1,1,0.8507509,374 -59672,O=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,0,0.45443034,7259 -59676,CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.07756745,27680 -59677,CN(c1ccccc1C(=O)NC1CC2CCC1C2)S(=O)(=O)c1ccccc1,0,0.1823995,19845 -59682,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc21,0,0.13043548,23879 -59687,COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1,0,0.7011111,2202 -59695,O=C1/C(=C/c2cccs2)NC(=S)N1C1CC1,0,0.487478,6470 -59710,C/C(=N\Nc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)o1,0,0.6036954,3912 -59712,O=C(/C=C/c1ccoc1)c1ccccc1O,0,0.92049146,47 -59717,COCCn1c(C)cc(/C=C2\NC(=S)N(C)C2=O)c1C,0,0.5428733,5177 -59718,COc1ccc(OC)c2c1CCC1NCCOC21,0,0.2562188,15011 -59721,CC(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1,1,0.6681728,2729 -59724,Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1,0,0.44878128,7411 -59731,Cc1nc2ccc(NC(=O)N(C)c3ccccc3)cc2s1,0,0.2656672,14498 -59740,CC1(C)CC(=O)C2=C(C1)OC(c1ccc(O)cc1)C(C#N)=C2N,0,0.38691506,9345 -59745,CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1cccc2ccccc12,0,0.056301754,28655 -59747,Oc1ccc(N=Cc2cc(Br)c(N3CCOCC3)o2)cc1,0,0.5686107,4626 -59757,O=C(O)C1C2C=CC(C2)C1C(=O)NCCCc1ccccc1,0,0.12344376,24414 -59761,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C,0,0.4581218,7170 -59763,O=C(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1,0,0.33445656,11305 -59775,O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccccc2Br)cc1,1,0.81061655,739 -59777,CSc1nnc(SCC2=NNC(=O)SC2)s1,0,0.18694028,19518 -59796,CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,0,0.23878704,16071 -59799,CCOc1ccc(-n2nc3c(=O)[nH]nc(C)c3c2C)cc1,0,0.34355724,10936 -59817,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Br)o1,0,0.09225646,26744 -59826,COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C(=O)O,0,0.61603665,3679 -59830,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccnc1,0,0.30173206,12724 -59831,Cc1ccc(OC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.3069263,12496 -59843,COc1cc2c(cc1/C=C1/NC(=O)N(c3ccccc3)C1=O)OCO2,0,0.5098062,5950 -59847,O=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1,0,0.098874636,26276 -59853,Cc1[nH]c2ccccc2c1CCCNC1CCCCC1,0,0.27015853,14240 -59866,Cc1ccc(OCCN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1,1,0.7270298,1800 -59867,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCS(=O)(=O)C1,0,0.17820628,20155 -59871,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccn1,0,0.30893385,12410 -59873,O=C1c2ccccc2NC2(CCCCC2)N1N=C1CCCCC1,0,0.29660946,12944 -59891,O=C(Nc1cccc(CCc2ccccn2)c1)c1cc(F)c(F)cc1Cl,0,0.34535292,10868 -59893,Cc1ccc2nsnc2c1NC(=O)CCc1ccccc1,0,0.30082002,12763 -59896,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1cccs1,0,0.24331325,15765 -59914,S=C(Nc1ccc2nsnc2c1)N1CCCCC1,0,0.24798478,15496 -59918,CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S,0,0.4647001,6993 -59921,S=C(Nc1ccc2nsnc2c1)NC1CCCCC1,0,0.26715806,14415 -59927,COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.67851037,2560 -59951,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccnc1,0,0.688079,2403 -59956,c1ccc(-c2ccccc2OCCCCN2CCCCC2)cc1,0,0.5181498,5736 -59960,O=c1ccc(OCCOc2ccccc2)nn1-c1ccccc1,0,0.2525299,15233 -59983,O=C(CCC1CCCCC1)NCc1ccccn1,0,0.23354699,16402 -59984,Cc1ccc2nc(SCc3ccccc3)c(C=O)c(=O)n2c1,0,0.5405409,5228 -59991,Cc1c(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C,0,0.34507367,10874 -59995,O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.19049649,19262 -60000,CC(=O)N1C(O)CC(C)N1c1ccccc1,0,0.22748585,16783 -60004,Cc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(Br)cn1,0,0.5203647,5669 -60014,CC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1,0,0.13934506,23210 -60022,O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1,1,0.60422534,3895 -60031,Cn1cccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.10588963,25742 -60039,O=C1N(c2cccc3ccccc23)C(c2ccccc2)N2CCCN12,0,0.5108096,5919 -60043,c1ccc(-c2ccccc2OCCCN2CCCC2)cc1,0,0.4299447,7930 -60054,N/C(Cc1cccc2ccccc12)=N\OC(=O)Cc1cccs1,0,0.29365847,13079 -60059,O=C(CN1CCCCC1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.14933027,22397 -60081,O=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1,0,0.43386653,7803 -60089,CN(CC(O)COCc1ccc2c(c1)OCO2)C1CCCCC1,0,0.17991547,20039 -60094,Nc1nc(SCC(=O)NCCN2CCOCC2)nc2sc3c(c12)CCC3,0,0.27442005,14015 -60096,O=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1,0,0.39881676,8908 -60116,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1,0,0.32061702,11906 -60117,O=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1,0,0.38571036,9386 -60133,O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1F,0,0.40810642,8616 -60142,Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1,0,0.33684593,11203 -60152,O=C(NC1CC1)c1ccc2c3c(cccc13)CC2,0,0.37841287,9624 -60156,O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccccc1,0,0.23920213,16043 -60162,O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCC2)o1,0,0.49318168,6343 -60173,CN1CCN(NC(=S)NC2CCCCC2)CC1,0,0.2830644,13570 -60178,CC(=O)c1c(N2CCN(C)CC2)nc(=S)n(Cc2ccccc2)c1C,0,0.37366334,9828 -60180,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOCC1,0,0.09571874,26507 -60185,CC1=CS(=O)(=O)CC1SC1=Nc2ccccc2[NH2+]1,0,0.27557585,13957 -60216,CCn1c(=O)c([N+](=O)[O-])c(N2CCOCC2)c2ccccc21,0,0.40329614,8754 -60218,Cc1ccsc1/C=N/N=C1\C(=O)Nc2ccccc21,0,0.6748833,2614 -60228,O=C(CNC(=S)NC(=O)c1cccs1)c1ccccc1,0,0.2939209,13065 -60241,O=C(CSc1ncccn1)N1CCN(C(=O)CSc2ncccn2)CC1,0,0.09471897,26578 -60246,Cc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.08888679,26970 -60258,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2,0,0.1540761,22022 -60269,O=C(CCSc1ccccc1)NCc1cccnc1,0,0.17354123,20519 -60271,CC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1,0,0.4574223,7187 -60272,O=C(CNC(=S)NC(=O)C1CCCCC1)c1ccccc1,0,0.12264661,24481 -60295,COC(C(=O)NC1CCCCCCC1)c1ccccc1,0,0.15566292,21927 -60320,O=C(/C=C/c1ccco1)NC1=NCCS1,0,0.2445878,15699 -60322,S=c1[nH]nc(Cc2cccc3ccccc23)o1,0,0.34335613,10943 -60328,O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1,0,0.13536958,23524 -60335,N=c1c2c3c(sc2ncn1Cc1ccco1)CCCCC3,0,0.53298795,5397 -60341,COc1cc(C(=O)CCN2CCC(c3ccccc3)C2)cc(OC)c1OC,1,0.48100546,6613 -60342,CC1CN(C(=S)NC(=O)c2ccco2)CC(C)O1,0,0.13551733,23505 -60353,O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O,0,0.21516865,17552 -60371,O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1,0,0.1389574,23244 -60378,Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C,0,0.21924916,17284 -60408,O=C(NCc1ccncc1)C(=O)NCC(c1ccccc1)c1ccccc1,0,0.10398262,25886 -60414,Cc1[nH]c2ccc(-c3n[nH]c(=S)n3Cc3ccccc3)cc2c1C,0,0.6277341,3443 -60419,CC1CCCC(NC(=S)NC(=O)c2cncc(Br)c2)C1C,0,0.20089795,18531 -60435,O=C(NCCN1CCOCC1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.06905011,28120 -60443,Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1,0,0.34374252,10927 -60459,O=C(NC(=S)NC1CCSC1=O)c1cccs1,0,0.14494964,22767 -60467,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.10022366,26184 -60488,CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccco2)CC1,0,0.068958335,28125 -60490,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2ncnc2N1,0,0.12400047,24369 -60498,S=C(NCc1cccnc1)Nc1cccc2ccccc12,0,0.20927888,17935 -60506,CC1CN(C(=S)NC(=O)C2CCCCC2)CC(C)O1,0,0.13746347,23357 -60509,O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.32315877,11783 -60527,O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1,0,0.24799736,15493 -60536,O=C(CCCC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.14049082,23123 -60539,O=C(CCc1ccccc1)Nc1nn[nH]n1,0,0.12432272,24331 -60543,O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1,0,0.24511102,15668 -60546,COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O,0,0.31782013,12023 -60559,CC1CC(C)CN(CC(O)COc2ccc3c(c2)CCC3)C1,0,0.20183593,18463 -60570,Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1,1,0.7884507,987 -60610,O=C(NC(=S)NCC1CCCO1)c1cccs1,0,0.2292495,16665 -60615,CCOC(=O)N1CCN(C(=S)NC2CCCCC2)CC1,0,0.18778963,19455 -60618,CCOc1ccc(N=C(NN)c2ccc3ccccc3n2)cc1,0,0.7104408,2064 -60620,O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1,0,0.08874079,26980 -60621,S=C(NCc1ccccn1)Nc1cccc2ccccc12,0,0.2665526,14452 -60631,CC(CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1,0,0.20973806,17901 -60637,S=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.41319057,8437 -60640,CC12COC3(C(=O)NCCc4ccccc4)CC1CCC32C,0,0.18379007,19754 -60652,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCC1,0,0.16736466,21014 -60659,CN1CN=C(N[N+](=O)[O-])N(Cc2ccco2)C1,0,0.15799423,21727 -60669,CS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O,0,0.59975463,3999 -60671,CCOc1cccc(OCCOc2ccc(C(=O)c3ccccc3)cc2)c1,0,0.7237863,1847 -60685,S=C(NCCc1ccccc1)NCC1CCCO1,0,0.23632598,16225 -60689,S=C(NCCc1ccccn1)NC1CCCCC1,0,0.20617132,18170 -60692,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1,0,0.3317588,11397 -60705,CC1=CSC2=NC(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)C(=N)N12,0,0.3792868,9604 -60716,O=C(NCCCN1CCOCC1)c1cccnc1,0,0.17665575,20267 -60725,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccs1,0,0.14979939,22349 -60731,S=C(NCCN1CCOCC1)Nc1cccc2ccccc12,0,0.20716053,18096 -60736,COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,1,0.618097,3637 -60751,CC(CCc1ccccc1)NC(=O)C(=O)NCCc1ccccc1,0,0.22310546,17036 -60767,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCCCC1,0,0.12471083,24306 -60774,CC(C)=C1C2CCC1C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21,0,0.20855339,17996 -60794,O=C(NC(c1ccccc1)c1ccccc1)C1CCCC1,0,0.48399696,6536 -60810,O=C(CCCCC(=O)NC1CCCC1)NC1CCCC1,0,0.13232464,23746 -60814,CCn1cc(CNC(=O)NC2CCCCC2)c(C)n1,0,0.15070829,22282 -60837,O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.3930692,9111 -60841,CC(C(=O)Nc1ccccc1Oc1ccccc1)c1ccccc1,0,0.27203754,14131 -60844,O=C(/C=C/c1ccco1)Nc1ccccc1N1CCOCC1,0,0.39116943,9177 -60856,O=c1[nH]c(=O)n(CC2CCCO2)c(O)c1/C=C1\C=Nc2ccccc21,0,0.5611126,4780 -60893,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCCC1,0,0.8017568,829 -60924,O=C(CCC(=O)NCCCc1ccccc1)NCCCc1ccccc1,0,0.16854008,20905 -60927,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccco1,0,0.43383265,7805 -60928,CC1CCC2C(=O)N(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)C2C1,0,0.25406504,15125 -60932,CC(C)=C1C2CCC1C1C(=O)N(c3nccs3)C(=O)C21,0,0.16772468,20975 -60937,O=C(CCCC(=O)NC1CCCC1)NC1CCCC1,0,0.122976415,24456 -60968,Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1,0,0.7893967,975 -60971,O=C(c1ccc(Br)o1)N(c1ccccn1)C1CCCCC1,0,0.123146474,24439 -60973,O=C(CN1CCCC1)NC12CC3CC(CC(C3)C1)C2,0,0.25263935,15222 -60982,COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC,0,0.44577888,7499 -60987,CC(NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1)c1ccccc1,0,0.24310888,15783 -60988,O=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1,0,0.3055913,12558 -61015,O=S(=O)(c1ccc(NC(=S)NCCc2ccccc2)cc1)N1CCOCC1,0,0.21236931,17734 -61023,O=C(CCC1CCCCC1)NC1=NCCS1,0,0.2020627,18448 -61026,C=CCN1C(=O)OC2(CCCCC2)C1(C)O,0,0.17185628,20648 -61029,CCNS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1,0,0.11280583,25213 -61036,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccco1,0,0.13790222,23327 -61044,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.15522076,21959 -61045,O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCOCC1,0,0.21061516,17834 -61047,CCCCc1ccc(S(=O)(=O)NNC(=S)NCc2ccco2)cc1,0,0.298262,12870 -61055,COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)cc(N2C(=O)CCC2=O)c1,0,0.4969277,6257 -61058,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCc2ccccc21,0,0.2097247,17902 -61059,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.14630455,22651 -61081,Oc1c(C(Nc2ccccn2)c2cccnc2)cc(Cl)c2cccnc12,1,0.7325278,1715 -61104,CC1(C)C(=O)OC(C(=O)c2ccccc2)C2(CCCCC2)C1=O,0,0.15744236,21776 -61107,CC1(C)C(=O)C2(CCCCC2)C(=O)OC1C(=O)c1ccccc1,0,0.15744236,21777 -61108,O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1Cl,0,0.4619368,7066 -61120,CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C,0,0.77535874,1159 -61123,Cc1cc(C)c2nc(/N=C(\N)NC(=O)Nc3ccccc3)nc(C)c2c1,1,0.50659007,6029 -61137,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.07865741,27624 -61143,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18454698,19710 -61144,CC(=O)c1ccc(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)cc1,0,0.12568042,24228 -61147,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1,0,0.80350006,805 -61153,COc1ccccc1NC(=O)CC(NC1CCCCC1)C(=O)O,0,0.1353548,23526 -61168,S=C(NC1CCCCC1)N1CCc2ccccc2C1,0,0.1062167,25718 -61214,COc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl,0,0.6420103,3175 -61224,O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCC1,0,0.23379655,16383 -61236,CNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.18239838,19846 -61237,CC1(C)CC(=O)C/C(=N\NC(=O)Cc2ccccc2)C1,0,0.10816296,25589 -61244,O=S(=O)(c1cccc(NC(=S)NCc2ccco2)c1)N1CCOCC1,0,0.20492291,18268 -61260,C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCC2)c1,0,0.2882997,13327 -61263,Cc1cccc(CSCCNC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.23251507,16456 -61267,CC(CC(=O)NC(C)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.28595397,13427 -61273,CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O,0,0.13109875,23833 -61280,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)NC3CCCCC3)CC2)=C(O)C1,0,0.077260114,27701 -61281,O=C(/C=C/c1cccs1)Nc1cccnc1,0,0.40062842,8847 -61293,O=C(/C=C/c1ccco1)N1CCN(c2ncccn2)CC1,0,0.3524464,10600 -61311,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.51982963,5690 -61313,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1,0,0.7220047,1872 -61316,O=C(NC1CCCCCC1)C(=O)NC1CCCC1,0,0.16827622,20919 -61317,Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.21035872,17855 -61318,Cn1c(O)c(C=Nc2ccccc2Sc2ccccc2)c(=O)n(C)c1=O,0,0.5017062,6145 -61320,N#C/C(=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)N1CCOCC1,0,0.44146487,7606 -61335,Cc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1,1,0.4961323,6276 -61349,CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1,0,0.45573607,7226 -61356,CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCCCC4)o3)C2=O)cc1,0,0.61447054,3707 -61358,Cc1nc2c(c3c1[nH]c1ccccc13)C(O)CC(C)(C)C2,1,0.5220809,5631 -61375,CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.26740694,14404 -61376,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cccnc1)c1ccccc1,0,0.23621556,16235 -61379,COc1ccc(-c2ccc(S(=O)(=O)n3nc(OC(=O)c4cccs4)cc3N)cc2)cc1,0,0.30147797,12735 -61383,Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)nn1C,0,0.24572434,15629 -61387,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccncc3)cc2N)cc1,0,0.08794593,27025 -61389,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.18735836,19488 -61397,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1OC(=O)c1cccs1,0,0.1428032,22956 -61399,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCC2CC2)N1C(=O)c1ccccc1,0,0.18599175,19595 -61402,C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.18862654,19404 -61406,CC(Cc1ccccc1)C(=O)NCc1nc2ccccc2s1,0,0.2752988,13972 -61407,COc1ccc(NC(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1,0,0.12936409,23974 -61408,O=C(O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.38122302,9529 -61409,Cc1ccc(-n2nnc(-c3cc4ccccc4n3C)n2)cc1,0,0.40024498,8864 -61421,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1,0,0.107596524,25627 -61422,COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1,0,0.3403747,11066 -61423,Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C,0,0.14879814,22446 -61430,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.11271171,25221 -61443,CS(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N,0,0.06858906,28142 -61446,COc1ccc(S(=O)(=O)n2nc(OCc3cccs3)cc2N)cc1,0,0.2733945,14069 -61451,C[C@@]1([C@@H](NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1,0,0.5431398,5170 -61459,Cc1cc(CNC(=O)C(C)Cc2ccccc2)nn1C,0,0.1463115,22650 -61461,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.2863001,13414 -61476,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1,1,0.12534377,24253 -61479,CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.69347894,2309 -61482,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.33303344,11355 -61484,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCc2c[nH]c3ccccc23)N1C(=O)c1ccccc1,0,0.26451197,14544 -61515,O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.5780572,4423 -61523,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.45504948,7242 -61528,Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1,0,0.22793747,16757 -61529,O=C(CCC1CCCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.16755764,20992 -61533,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.2714279,14158 -61536,COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1,1,0.13482988,23564 -61545,CC(C)CC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CCN1C(=O)c1ccccc1,1,0.34067765,11047 -61551,O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1,0,0.12998399,23919 -61557,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1,0,0.29924625,12832 -61570,COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.21952315,17266 -61575,CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1CCCC(=O)O,0,0.18320835,19793 -61583,O=C(COCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.15546001,21941 -61589,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.2762837,13925 -61595,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCc1c[nH]c2ccccc12,0,0.1424909,22981 -61610,O=C(NCC#CCOCc1ccccc1)c1ccccc1,0,0.28242323,13608 -61618,CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1,0,0.28193828,13641 -61619,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.20545855,18233 -61639,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2ccccc2)NC(=O)N1CCCCCC(=O)O,0,0.60357404,3915 -61642,Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)o1,0,0.39360237,9085 -61654,O=C(NCC1CC1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27361783,14052 -61657,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccc(C)o1,0,0.13318431,23687 -61661,O=c1cccc2n1Cc1cc3ccccc3nc1-2,0,0.53815114,5287 -61662,O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.5612278,4776 -61663,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.28102633,13688 -61666,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.6159818,3681 -61667,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(-c2ccccc2)cc1,0,0.33598202,11244 -61669,Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1,0,0.34906355,10725 -61670,C=C(CC1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H]2C[C@@H]2CCCC)CC1)c1ccccc1,0,0.29247832,13138 -61671,C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]12,1,0.24498397,15679 -61673,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cnccn1)c1ccccc1,0,0.098161295,26333 -61675,COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1,0,0.5821107,4354 -61676,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.23186207,16506 -61684,C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.1603088,21560 -61685,COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1,1,0.14462762,22793 -61690,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.3904523,9207 -61692,CC1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.09661954,26440 -61697,CCOC(=O)C1=C(C)N(CCCC(=O)NCc2ccc3c(c2)OCO3)C(=O)NC1c1ccc(Br)cc1,0,0.23884703,16067 -61698,C[C@]1(C(=O)NCCN2CCOCC2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.14525667,22738 -61715,CN(C(=O)Cn1nnc(-c2cccnc2)n1)C1CCCCC1,0,0.0913502,26799 -61725,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1)c1cccs1,0,0.032286298,29178 -61732,O=C(CSc1nc2ccccc2n1CC(=O)N1CCCCC1)N1CCCCC1,0,0.09445827,26597 -61735,O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.5994166,4004 -61751,Cc1sc2nc(CN(C(=O)NCc3ccccc3)C3CCCC3)[nH]c(=O)c2c1C,0,0.3831792,9462 -61759,c1nc2nc3c(c(N4CCNCC4)n2n1)CCCC3,0,0.23654862,16211 -61773,Cc1nonc1NC(=O)CSc1nc(CCC2CCCC2)nc2ccccc12,1,0.49491778,6300 -61779,O=C(CSc1ncn[nH]1)N1CCCCC1,0,0.06269051,28408 -61780,O=c1c2nncn2c2cccnc2n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.31652245,12089 -61786,O=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12,0,0.30630544,12530 -61790,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCC1,0,0.11724224,24873 -61798,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1,0,0.29392657,13064 -61799,Nc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.12058968,24609 -61810,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1cccc2ccccc12,0,0.27838877,13807 -61817,Oc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3948962,9046 -61818,O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCCC1,1,0.16339391,21335 -61823,O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)c1)c1ccco1,0,0.44016647,7637 -61825,O=c1cc(CSc2nnc(COc3cccc4ccccc34)o2)c2ccccc2[nH]1,0,0.5058454,6050 -61827,O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21,0,0.35234204,10612 -61840,O=C(CSc1nnnn1C1CCCC1)NCCc1ccccc1,0,0.06704163,28227 -61846,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1,0,0.25465372,15091 -61851,Cc1cc(N2CCN(c3ccccc3)CC2)nc(N2CCOCC2)n1,0,0.26849058,14335 -61865,Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.10293779,25952 -61867,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC1CCCCC1,0,0.09577625,26501 -61870,Cc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12,1,0.42713273,8024 -61874,Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CC1CCCO1,0,0.13281465,23707 -61882,Nc1ccc(C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2)cc1,0,0.76936966,1205 -61890,COc1cccc(-n2c(SCC(=O)N3CCCCC3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.21627161,17478 -61894,CCCc1n[nH]c(=S)n1Cc1ccco1,0,0.2480098,15491 -61903,O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccc1,0,0.26116726,14727 -61906,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.26375404,14589 -61908,O=C(OCc1ccccn1)c1ccc(COc2ccc3ccccc3c2)o1,0,0.7141862,2015 -61915,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.08907689,26960 -61925,COc1ccc(-c2nnc3ccc(SCc4ccccc4)nn23)cc1,0,0.36073744,10286 -61927,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NC1CCCCC1,0,0.08573628,27170 -61940,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc2ccccc12,0,0.7980998,870 -61948,COC(=O)c1c(-c2ccccc2Cl)noc1-c1cnc(N)nc1C(F)(F)F,0,0.6651233,2789 -61951,N/N=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1,0,0.4838582,6541 -61952,CCCCCCCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1,0,0.7475475,1487 -61956,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.16475636,21227 -61967,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.34520525,10871 -61969,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1,0,0.10090884,26125 -61979,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)NCc1ccc(F)cc1,0,0.06082143,28491 -61983,O=c1c2nncn2c2cc(C(F)(F)F)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.45098874,7345 -61985,O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccccc4)C(=O)C23)=C(O)c2ccccc21,0,0.32796317,11574 -61986,O=C(Nc1nc(=O)n(C(=O)c2cccc(C(F)(F)F)c2)s1)c1ccccc1,0,0.31270635,12257 -61993,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(CCO)CC1,0,0.04536005,28958 -61994,Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NC(C)C)CC3)cs2)cc1,0,0.1317072,23795 -61996,O=C(COc1ccc2ccccc2c1)Nc1nnc(-c2ccco2)s1,0,0.4558999,7223 -61998,O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1cccc(F)c1,0,0.72069013,1886 -62000,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccncc1,0,0.14500087,22759 -62004,O=C(OC(C(=O)NCc1ccco1)c1ccc(Cl)cc1)c1cccs1,0,0.25832033,14884 -62005,COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)CC1,0,0.5932592,4120 -62006,Cc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c2cccnc12,1,0.86682814,263 -62007,C1CCc2c(nc3nnnn3c2NCC2CC2)C1,0,0.24086696,15925 -62008,O=C(N1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.12806086,24067 -62017,O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1CCOCC1,0,0.04271463,29019 -62027,Nc1c2nc(-c3ccccc3Cl)[nH]c(=O)c2nc(=O)n1-c1ccccc1,0,0.515171,5812 -62030,O=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1,0,0.32508653,11690 -62045,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.32741478,11599 -62046,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N/N=C/c1ccco1,0,0.09216571,26750 -62050,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCc2ccccc21,0,0.15514052,21964 -62058,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2ccccc2n1,0,0.68559486,2447 -62067,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1,0,0.15662776,21843 -62079,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1,0,0.37733024,9681 -62081,Cn1cnc2c(=O)[nH]cc([N+](=O)[O-])c21,0,0.24422207,15714 -62087,O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc2c1C(=O)NC2=O,0,0.18074656,19977 -62100,O=C(c1ccccc1)c1ccccc1N=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.34896606,10731 -62105,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.43512148,7770 -62111,O=C(CSc1ncnc2ccccc12)NCCc1ccccc1,0,0.18734229,19489 -62127,N#Cc1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2,0,0.51579493,5795 -62131,NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccncc1,0,0.16729844,21027 -62139,O=C(Nc1ccncc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.37641674,9711 -62143,O=C(O)CNC(=O)CC1S/C(=N/N=C2\CSC(=O)N2)NC1=O,0,0.075121686,27817 -62158,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.24417174,15719 -62160,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1,0,0.07324096,27918 -62161,O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCC1,0,0.14054991,23118 -62162,O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCCC1,0,0.15247665,22159 -62169,CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)s1,0,0.32608914,11644 -62176,Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccco4)CC3)n2CCSc2ncccn2)n(C)c1=O,0,0.11759732,24838 -62194,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.15280095,22129 -62198,O=C(CC1CCCCC1)Nc1ccc(-c2ccc3nncn3n2)cc1,0,0.21998784,17225 -62199,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCc2ccccc21,0,0.16502407,21204 -62206,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cccs1,0,0.41941518,8245 -62217,Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-],0,0.39483416,9047 -62220,CC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.15713754,21800 -62223,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1,0,0.09298429,26701 -62238,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)c1C,0,0.3317494,11398 -62240,COc1ccc(-c2csc(NC(=O)c3cc(=O)c4ccccc4o3)n2)cc1OC,0,0.6726981,2657 -62242,O=C(CN1C(=O)CCC1=O)Nc1cccc2c1C(=O)NC2=O,0,0.16217753,21422 -62248,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.70563644,2128 -62251,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,1,0.690138,2365 -62253,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.612587,3742 -62262,O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.8259299,585 -62274,CN1CCN(C(=O)C2=C[C@H](C3CCCCC3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.13396361,23632 -62277,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.3469268,10811 -62279,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.16908841,20864 -62287,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.74571186,1507 -62308,COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3cc4ccccc4o3)cs2)c1,0,0.62081254,3582 -62317,O=C1N=c2ccccc2=C1c1sc(NS(=O)(=O)Cc2ccccc2)nc1O,0,0.6178866,3643 -62325,O=C(N/N=C/c1ccc2ncccc2c1)c1cc(-c2cccs2)nc2ccccc12,1,0.90033585,107 -62326,Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1,0,0.65713215,2918 -62334,O=c1[nH]nc(N=Nc2c(O)[nH]c3ccc(F)cc23)c(=O)[nH]1,0,0.3620684,10225 -62340,O=C(Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)OCO2,0,0.50770587,6003 -62345,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11441044,25085 -62348,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(F)cc2s1,0,0.80677986,770 -62364,O=C1CCCc2oc3c(cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)c4ccccc43)c21,0,0.7086862,2082 -62371,O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2,0,0.6701223,2695 -62384,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCC2=O)cc1,0,0.15198606,22202 -62390,O=C(Cc1cccc2ccccc12)NN1C(=O)/C(=C\c2cccnc2)SC1=S,0,0.35381183,10549 -62398,O=C1COc2ccc(C(=O)CSc3nnc(NCc4ccccc4)s3)cc2N1,0,0.25928268,14840 -62403,COc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1,0,0.62831306,3425 -62404,COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1,0,0.6754557,2604 -62407,Nc1cccc2c1C(=O)N(C(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc13)C2=O,1,0.76874155,1216 -62408,Cc1cc(C)c2c(c1)/C(=N\N=c1\sc3ccccc3n1C)C(=O)N2,0,0.864927,278 -62409,O=C(Cc1cccs1)Nc1ccccc1-c1nc2ccccc2[nH]1,1,0.6379977,3237 -62413,Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(N)cc(=O)[nH]4)cc3)sc2c1,0,0.82476777,601 -62416,COc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.71182835,2050 -62425,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.6482681,3049 -62446,O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07121648,28024 -62459,N#C/C(=C(/O)CSc1n[nH]c(N)n1)c1nc2ccccc2[nH]1,0,0.35883045,10363 -62463,O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.6885331,2390 -62465,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1,0,0.67868364,2556 -62467,S=c1[nH]nc(-c2cc(-c3ccccn3)nc3ccccc23)o1,0,0.7144285,2011 -62469,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C(=O)OCC)c1C,0,0.13603383,23469 -62474,NC(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.072851576,27938 -62486,O=C1CC[C@@H](CN(Cc2ccccc2)Cc2cn[nH]c2-c2cc3ccccc3o2)N1,0,0.5390722,5263 -62493,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)n[nH]1,0,0.06101087,28482 -62494,COc1ccc2cc(-c3[nH]ncc3CN3CCCCO3)ccc2c1,0,0.62827885,3426 -62498,OCCN(Cc1ccccc1)Cc1nc(CC2CC2)no1,0,0.1576512,21757 -62500,COc1ccc(-n2cc(CNC3CCN(C)CC3)c(-c3cccc(F)c3)n2)cc1,1,0.5663576,4658 -62501,c1ccc(Cc2noc(CN3CCC(CN4CCOCC4)CC3)n2)cc1,0,0.10672002,25688 -62506,Cc1occc1C(=O)N/N=C/c1ccccn1,0,0.255386,15044 -62519,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc(C)c1C,0,0.32184955,11837 -62520,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cnc2ccccc2c1,0,0.24478541,15688 -62534,O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1,0,0.7055167,2131 -62553,COCCNC(=O)C(c1ccc(C)o1)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.14361544,22881 -62560,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3,0,0.5228126,5617 -62574,O=C1COCCOCCOCCOCC(=O)NCCN1,0,0.119141825,24706 -62575,COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC,0,0.23595336,16259 -62581,CC1(C(O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1,0,0.290436,13223 -62583,Cc1nc(NC(=O)C2CC2)sc1C(=O)NC1CCCCC1,0,0.18929346,19353 -62588,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.14098656,23087 -62590,OCCC1CN(Cc2cccn2-c2nccs2)CCN1CCc1ccccc1,0,0.13483964,23563 -62592,Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(Cc2ccccc2)C(CCO)C1,0,0.5655279,4680 -62597,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc3ccccc23)C1,0,0.108294375,25576 -62599,CC(C)C(OC(=O)CCC(=O)Nc1nccs1)C(=O)NC1CCCCC1,0,0.1174126,24858 -62606,CC1(C)CC(N(Cc2ccccc2)C(=O)Cc2ccccc2)CCO1,0,0.31338188,12224 -62614,O=C(O)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.045235224,28961 -62617,Cn1cc(CN2CCC(N3CCNC(=O)CC3)CC2)c(-c2ccccc2F)n1,0,0.16481082,21219 -62618,CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1,0,0.1610604,21502 -62619,C[C@@H]1CN(C2CCN(Cc3nc(CC4CC4)no3)CC2)C[C@H](C)O1,0,0.09585354,26495 -62634,C=CCN1N=C(c2ccc(NC(=O)c3ccccc3)cc2)CSC1=O,0,0.3231632,11781 -62653,CC(Cc1ccccn1)NC(=O)CCc1nnc(C2CCCCC2)o1,0,0.09633996,26462 -62659,COc1ccc2cc(-c3[nH]ncc3CNCCn3nc(C)cc3C)ccc2c1,0,0.76844734,1225 -62660,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCCC2CCCC2)o1,0,0.14373697,22867 -62663,CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cnn(C)c2)CC1,0,0.14538352,22731 -62665,Cc1cccc(N2CCC(NCc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1,0,0.48821875,6448 -62667,O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCC1,0,0.15352555,22059 -62668,Cc1cc(-c2nnc(CCC(=O)N3CCN(Cc4cccc(F)c4)CC3)o2)c(C)o1,0,0.25737604,14942 -62671,Cc1nn(C)cc1CN(C)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12,0,0.3690276,9995 -62672,COC(=O)c1ccc(-c2noc(CN(Cc3ccncc3)CC3CCCO3)n2)cc1,0,0.1497414,22352 -62678,Cn1ccnc1SCCNC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.06856045,28143 -62679,Clc1ccccc1Cc1noc(CN2CCN3CCCC3C2)n1,0,0.15541804,21944 -62680,CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)[nH]n1,0,0.29093027,13198 -62681,Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(Cc2nccn2C)C(C)C)o1,0,0.59498495,4088 -62683,O=C(C1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1)N1CCOCC1,0,0.05964204,28533 -62684,CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)C1CCOCC1,0,0.2579118,14908 -62686,CCOC(=O)C1(CCOC)CCN(Cc2nc(-c3cccs3)oc2C)CC1,0,0.28894937,13297 -62687,COc1ccc(-c2nc(CN3CCCCC3c3nccn3C)c(C)o2)c(C)c1C,0,0.4251032,8074 -62694,OCCN(Cc1nc(-c2ccc3c(c2)OCO3)no1)Cc1cccs1,0,0.32429734,11727 -62696,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(C(C)C)cs2)CC1,0,0.2446468,15695 -62697,O=C(CCC1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2ccccn2)CC1,0,0.11337442,25174 -62702,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)CC1,0,0.06818856,28161 -62703,CSc1ccc(C(=O)C2CCCN(Cc3cccnc3)C2)cc1,0,0.16623794,21104 -62706,Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,0,0.12446201,24323 -62710,COc1ccc(OC2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1,0,0.11051844,25391 -62712,O=C1CCCN1CCC1CCCCN1Cc1nc(-c2cnccn2)no1,0,0.10253458,25991 -62714,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1C1CCCC1,0,0.089474745,26936 -62724,CC(=O)c1ccc(-c2nnc(CCC(=O)N(C)Cc3cccc4cnccc34)o2)s1,0,0.4331678,7828 -62725,O=C(CCC1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)N1CCN(c2ccccn2)CC1,0,0.14409742,22831 -62729,CCOC(=O)C1(CC2CC2)CCN(C(=O)c2ocnc2C)CC1,0,0.09144401,26793 -62731,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)NCc2ccccc2)CC1,0,0.11363918,25148 -62732,Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2c(F)cccc2Cl)no1,0,0.57754993,4436 -62733,CCOC(=O)C1(CCc2ccccc2)CCN(C2CCSCC2)CC1,0,0.26684564,14437 -62736,Cc1cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccccn3)ccc2o1,0,0.58242357,4348 -62740,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,0,0.08618706,27148 -62743,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1,0,0.09417014,26622 -62746,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCc2cnccn2)CC1,0,0.0901671,26880 -62747,COC(=O)CC1C(=O)NCCN1Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1,0,0.19904484,18660 -62748,Cc1ccc(-c2nc(CN(C)Cc3ccc4nccnc4c3)c(C)o2)s1,0,0.43089753,7904 -62754,Cc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)s1,0,0.4232089,8127 -62756,Cc1ccc(C)c(-n2cc(CNCCc3cnccn3)c(-c3ccccc3)n2)c1,0,0.64814496,3054 -62757,Cc1cccc(OCC2CCCN(Cc3nc(C4CC4)no3)C2)c1,0,0.20111094,18514 -62759,OCCC1CN(Cc2cnc(N3CCOCC3)s2)CCN1C1CCCC1,0,0.12362994,24402 -62765,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.14580037,22696 -62769,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CCCCC1,0,0.23637137,16221 -62772,O=C(NC1CCCCC1)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.13971336,23188 -62790,COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1,0,0.5197415,5692 -62794,O=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.060948364,28485 -62811,O=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12,0,0.49345925,6337 -62816,CC1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)CC(C)O1,0,0.35058022,10673 -62818,Oc1ccc2ccccc2c1CN1CCOCC1,0,0.23016049,16594 -62838,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)NCc1ccco1,0,0.07309869,27923 -62843,S=C(NCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21506141,17557 -62845,O=C(CN1CCCC1)Nc1ccc(OCc2ccccc2)cc1,0,0.31784353,12021 -62855,O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1,0,0.50932837,5961 -62857,O=C(N/N=C/c1cccn1-c1ccccc1)c1ccncc1,0,0.10500487,25808 -62880,CN(Cc1ccccc1)C(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.4329303,7839 -62882,c1ccc(-c2noc(CC3CCCCC3)n2)cc1,0,0.09892442,26274 -62890,O=C(CSc1nnnn1C1CCCCC1)NNC(=O)c1ccco1,0,0.08145546,27443 -62892,O=C1NC(=O)C2C1C(c1cccs1)NN2Cc1ccccc1,0,0.26956555,14271 -62917,C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccc(-c2ccccc2)cc1,0,0.5519921,4975 -62919,Cn1cccc1/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.31835356,11999 -62931,O=[N+]([O-])c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1,0,0.657693,2905 -62938,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(O)c1)CC3,0,0.70863026,2084 -62946,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)ncn1,0,0.34045985,11059 -62949,O=C(NCc1cccnc1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.2006812,18552 -62951,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)C1CCCCC1,0,0.06647386,28251 -62955,CCOc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C)o3)no2)C1,0,0.2623275,14673 -62956,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)C2COc3ccccc3O2)o1,0,0.472513,6806 -62960,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1,0,0.47512782,6747 -62966,O=C(NN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(NC(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1,0,0.3765916,9704 -62974,CC(C)C(OC(=O)CCCC(=O)Nc1nccs1)C(=O)NC1CCCCC1,0,0.1071467,25654 -62977,O=C(NCc1ccccn1)c1ccc(-c2ccccc2)cc1,0,0.27494046,13994 -63000,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(-c2ccc(F)cc2)n[nH]1,0,0.7181719,1941 -63015,O=C(c1ccco1)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.08108671,27471 -63034,O=C1N=c2ccccc2=C1c1sc(NS(=O)(=O)c2ccccc2)nc1O,0,0.6679054,2735 -63047,CN1CCN(CCCCOc2ccccc2-c2ccccc2)CC1,0,0.5357511,5337 -63051,CC(C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O,0,0.04488026,28967 -63055,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1CCCO1,0,0.097816765,26365 -63065,Cc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1,0,0.20378225,18341 -63067,COc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1,0,0.1648584,21215 -63070,O=C(CNCC1CCCO1)N1CCCCCC1,0,0.07500901,27820 -63071,CC(=O)NC1(c2ccccc2)CCN(CC(=O)N2CCC(C)CC2)CC1,0,0.0830421,27344 -63084,O=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1,0,0.32834047,11558 -63094,O/N=C(/CCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.34889674,10736 -63107,CC(C)CN1CCNC(=O)C1CC(=O)NCc1cnn(-c2cccc(F)c2)c1,0,0.1017391,26062 -63114,CS(=O)(=O)N(CC(=O)N/N=C/c1ccccn1)c1ccc(Oc2ccccc2)cc1,0,0.28314212,13565 -63118,CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1,0,0.26928923,14286 -63138,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)c1,0,0.104087085,25874 -63144,O=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1ccncc1,0,0.04812952,28896 -63145,COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCC4)cc1,0,0.64375883,3143 -63160,COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccn2)c1,0,0.45942393,7128 -63161,O=C(NCC1OCCc2ccccc21)C1COc2ccccc2O1,0,0.29391038,13067 -63177,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.12583664,24212 -63178,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCCC1,0,0.07373191,27888 -63180,Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n2ncnc2n1,0,0.3222455,11824 -63181,O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1,0,0.074252546,27859 -63182,Oc1ccc2ccccc2c1CN1CCCC1,0,0.24243063,15830 -63184,CC(C)N1CCC(N2CCN(Cc3ccc4nsnc4c3)CC2CCO)CC1,0,0.23329861,16409 -63188,CN(C)c1nc(N(C)C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.49490324,6301 -63190,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.07026582,28059 -63195,O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1,0,0.2990155,12843 -63197,O=C(NC(n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl)C12CC3CC(CC(C3)C1)C2,0,0.35484782,10513 -63204,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.20729046,18085 -63207,CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3,0,0.42305458,8129 -63208,O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.2399499,15986 -63213,COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1,0,0.2803751,13713 -63216,COc1ccc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.45457494,7253 -63225,CCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1,0,0.1985154,18689 -63226,Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccccc1,0,0.7660384,1251 -63227,CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCC(O)CC1,0,0.3683315,10017 -63229,CCC1[NH+]=C(SC)NC(C)=C1C(=O)c1ccccc1,0,0.4836477,6544 -63230,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1,0,0.19628748,18840 -63241,CC(=O)c1c(NC(=O)c2ccccc2)[nH]c(-c2ccccc2)nc1=S,0,0.64433247,3129 -63242,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccccc1,0,0.087407365,27062 -63243,O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1nccs1,0,0.4686965,6904 -63244,CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.0772051,27706 -63247,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1)c1ccccn1,0,0.5191058,5704 -63264,CC1=CC(=O)C(C(C)C)=CC1=NC(=O)c1ccc(C)cc1,0,0.35110766,10650 -63266,COc1cc2c(cc1OC)C(C(=O)N(C)Cc1ccccc1)C(c1cccnc1)N(C)C2=O,0,0.18885344,19380 -63268,O=P(COCCCCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.58286166,4341 -63276,CCC/C(O)=C1\C(=O)CCCC1=NCCc1ccc(OCC)c(OCC)c1,0,0.29821452,12871 -63277,Cc1nc(N(C)C)c2sc(=S)n(Cc3ccccc3)c2n1,0,0.7050756,2144 -63282,O=C(C1CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.3940523,9072 -63300,Cc1c(N(C(=O)CNC(=O)c2ccccc2)C2(C(=O)NC3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.056798305,28631 -63301,Cc1c(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.09369831,26650 -63302,O=C(NCc1ccco1)c1nc(-c2ccc(F)cc2)no1,0,0.19003712,19295 -63303,COc1ccc(N2C(=O)CCC(C(=O)N(C)CCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.15426464,22012 -63305,Cc1ccc(-c2cccc(CN3CCN(C4CCN(C(C)C)CC4)C(CCO)C3)c2)o1,0,0.28175527,13657 -63311,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1,0,0.22923853,16666 -63315,COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O,1,0.27469605,14007 -63317,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.30689567,12498 -63322,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.05284203,28776 -63328,O=C(NNC(=S)Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.067990184,28175 -63342,COc1ccccc1C/C(N)=N/OC(=O)/C=C/c1ccccc1,0,0.32550344,11666 -63345,O=C(CN(CCc1ccccc1)C(=O)c1csnn1)NC1CCCC1,0,0.06921929,28112 -63353,CCOc1ccc(N2C(=O)CC(NCCc3c[nH]c4ccccc34)C2=O)cc1,0,0.4552692,7240 -63358,CC(=O)Nc1ccc(N=C(C2=C(O)c3ccccc3C2=O)c2ccccc2)cc1,0,0.6359943,3267 -63359,O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)c1ccccc1,0,0.13779761,23333 -63360,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.84308076,436 -63367,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.07412075,27865 -63390,O=C(Nc1ccccc1NC(=O)c1csnn1)c1csnn1,0,0.32466513,11714 -63401,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccncc1,0,0.39118037,9176 -63407,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)C1CCCO1,0,0.18040489,20003 -63410,O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2,0,0.28180587,13653 -63415,Cn1nccc1C(=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1,0,0.4442009,7539 -63423,[O-]c1c[n+](-c2ccc(-[n+]3cc([O-])on3)cc2)no1,0,0.28834668,13323 -63424,COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21,0,0.21430081,17603 -63425,COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.47292483,6796 -63427,Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O,0,0.4423649,7586 -63439,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1,0,0.3761924,9728 -63447,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccncc2)CC1,0,0.1425594,22976 -63458,CCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)cc1,0,0.28204897,13634 -63464,O=C1C2CC=CCC2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.2584064,14881 -63475,COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3CCCCCCC3)o2)c1,0,0.10617932,25720 -63477,Cc1ccc(-c2nc(CN(CC3CCC3)CC3CCCO3)c(C)o2)s1,0,0.18727228,19495 -63482,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)NC(C)(C)C)n2C)n(C)c1=O,0,0.2740383,14032 -63485,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NNC(=O)Cc1ccccc1,0,0.20513146,18254 -63490,CC(CCn1cccn1)NC(=O)CCc1nnc(C2CCCCC2)o1,0,0.08348185,27320 -63491,COc1ccccc1CCc1nnc(CCC(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)o1,0,0.14248511,22982 -63493,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C(C)n2cncn2)CC1,0,0.11240378,25242 -63496,Fc1ccc(CN2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1,0,0.2304707,16580 -63497,O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1,0,0.12770748,24087 -63498,Cc1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)nn1C,0,0.15214083,22187 -63500,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)CC1,0,0.110533156,25390 -63502,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCCCC1=O,0,0.05909629,28553 -63503,COc1ccc(-c2[nH]ncc2CN2CCCOc3c(cccc3OC)C2)c(OC)c1,0,0.6873754,2417 -63505,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCCC3)o2)c1,0,0.11113306,25356 -63506,Cc1ccc(-c2nc(CN(C)C3CCOC3)c(C)o2)s1,0,0.15844522,21688 -63512,Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.1192645,24698 -63520,O=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2,0,0.33063394,11455 -63524,O=C(NCCCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.171278,20696 -63532,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N3CCOCC3)s2)C1,0,0.2295614,16646 -63536,Cc1ccc(-c2nnc(CCC(=O)N(C)Cc3nccs3)o2)s1,0,0.2285119,16715 -63543,CCN(Cc1nc(-c2cccc(Cl)c2)no1)CC1CCCO1,0,0.25819328,14891 -63544,COc1ccc(Cc2noc(CN3CCNC(=O)CC3)n2)cc1OC,0,0.109359175,25494 -63557,O=C(c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.5188649,5712 -63559,Cc1cn2c(N)c(C=C3C=C(Cl)C(=O)C(Cl)=C3)c(=O)nc2s1,0,0.7516427,1432 -63569,O=c1[nH]c2cccnc2c2ccsc12,0,0.419271,8251 -63570,CC1=C(C(=O)Nc2ccccc2)C(c2cc(CN3CCOCC3)cs2)C2=C(CCCC2=O)N1,0,0.53788966,5295 -63572,CCc1nnc(NC(=O)C2(C)COC(c3ccccc3)OC2)s1,0,0.23969643,16009 -63573,O=C1OCc2cc(-n3cccc3)ccc21,0,0.27304402,14086 -63574,Cc1nn(CCCC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-],0,0.13703264,23400 -63577,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2ccccc21,0,0.11589865,24983 -63579,COc1ccc2cc(-c3[nH]ncc3CNCC3CCCO3)ccc2c1,0,0.63617504,3265 -63590,O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Nc1cccc2ccccc12,0,0.25983915,14811 -63592,N=c1oc2ccc3ccccc3c2cc1C(N)=S,1,0.6567821,2921 -63593,O=C(NNc1ccccc1)C(CCO)C(=O)NNc1ccccc1,1,0.23311594,16415 -63594,CN(C)c1nc(N)c2ncc(=S)[nH]c2n1,1,0.51744246,5751 -63618,NC(=O)COc1cccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)c1,0,0.31662938,12083 -63624,CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccco2)c1C#N,0,0.77423483,1163 -63626,Cc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(C)s2)s1,0,0.15215652,22186 -63629,Cn1cccc1/C=N/NC(=O)Cc1cccc2ccccc12,0,0.29507747,13014 -63630,CN=C1SC(C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1,0,0.24430566,15709 -63636,CCOC(=O)Cn1nc(C)cc1NC(=O)c1ccncc1,0,0.13138662,23819 -63639,COc1cc2c(C(=O)N3CCN(C)CC3)c(CSc3ccccc3)n(C)c2cc1Br,0,0.4030825,8761 -63640,Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C,0,0.49265337,6352 -63641,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1,0,0.11178102,25294 -63645,Cc1nonc1OCCNCc1c(C(=O)N(C)C)nc2ccc(Cl)cn12,0,0.53483254,5358 -63646,COc1ccc(-n2cc(CNCCc3ncc(C)[nH]3)c(-c3ccccc3Cl)n2)cc1,0,0.593067,4128 -63666,O=C(c1nc2ccccn2c1CN1CCCC(c2nc3ccccc3o2)C1)N1CCCC1,0,0.45796204,7175 -63669,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)NC2CCCCC2)C1,0,0.07018604,28063 -63671,CN(Cc1ccc(OCC(O)CN2CCCCC2)cc1)Cc1ccnc2ccccc12,0,0.63129056,3370 -63674,CC(Cc1ccsc1)NC(=O)CCc1nnc(COc2ccccc2)o1,0,0.14016208,23154 -63676,CC(C)CN1CCC(CNC(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)CC1,0,0.13195196,23771 -63677,O=C(NC1CC1)C1CCN(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.044206563,28984 -63679,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)NC(=S)N2)CC1,0,0.12240974,24495 -63686,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.0978513,26360 -63688,Cn1cc(CCNC(=O)CCc2nnc(CCCCc3ccccc3)o2)cn1,0,0.054346852,28716 -63704,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCn2nccc2C)C1,0,0.09940143,26239 -63705,O=C(c1cc2ccccc2o1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.07441127,27848 -63714,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3scc4c3CCCC4)CC2)CC1,0,0.077321805,27697 -63732,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1,0,0.23994204,15989 -63736,CCN(CC1CCCO1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.14493059,22768 -63738,CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccnc2C)CC1,0,0.13740289,23366 -63740,Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2ncnc3ccccc23)CC1,0,0.5145749,5832 -63743,c1ccc(-c2ccc(-c3[nH]ncc3CN3CCC(N4CCSCC4)CC3)cc2)cc1,0,0.5378989,5294 -63744,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCN2CCCCC2=O)CC1,0,0.06761275,28193 -63746,O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.47270837,6800 -63754,COC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1,0,0.10784307,25609 -63759,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12,1,0.5635395,4724 -63761,Cc1c(N(C(=O)c2cnccn2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.08728421,27068 -63762,Cc1c(N(C(=O)Cc2cccs2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.104093045,25873 -63763,Cc1c(N(C(=O)CNC(=O)c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.05337382,28759 -63765,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.16281271,21372 -63768,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.16740453,21009 -63769,CCC(C)(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15906167,21649 -63789,C[n+]1ccc(/C=C/c2cccs2)cc1,0,0.6212574,3574 -63803,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCC3)ccc21,0,0.11531345,25022 -63811,O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F,0,0.2030017,18387 -63812,COC(c1ccccc1)c1nnc(CCC(=O)N2CCCCCCC2)o1,0,0.0578785,28596 -63815,CCOC(=O)C1(CCOC)CCN(Cc2nc(C(C)C)cs2)CC1,0,0.2369448,16186 -63830,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC1CCS(=O)(=O)C1,0,0.07656843,27732 -63835,COc1ccc(-c2nc(SC(CC(=O)NCCN3CCOCC3)c3cccs3)n[nH]2)cc1,0,0.085150994,27207 -63840,O=C(C1CCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.1374563,23358 -63861,O=C(c1nc2ccc(Cl)cn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1,0,0.33610725,11237 -63865,CCOC(=O)C1(Cc2ccccc2)CCCN(CCCn2cccn2)C1,0,0.16371673,21317 -63867,CSc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N4CCOCC4)c3)C2)cc1,0,0.15603851,21896 -63870,CN(CCn1ccnc1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.08252339,27370 -63873,CCOC(=O)C1(Cc2ccccc2)CCN(C2Cc3ccccc3C2)CC1,0,0.2866201,13404 -63883,CC(=O)Nc1nc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc(N(C)C)n1,0,0.15769026,21751 -63884,CC(=O)C1=C(O)CC(C)(C)CC1=NCCc1nc2ccccc2[nH]1,0,0.4029256,8763 -63891,CC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1,0,0.46410793,7008 -63898,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccnc4)c3C)C2=O)c1,0,0.373924,9821 -63902,CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)N2C(=O)CCSC2=N1,0,0.2285935,16710 -63908,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1,0,0.5205516,5666 -63915,O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccccn1,0,0.5901048,4182 -63926,N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1,0,0.28625116,13418 -63934,CC1(O)N(CCC(=O)Nc2cccc(F)c2)C(=O)OC12CCCCC2,0,0.11020002,25415 -63944,O=C(c1n[nH]c(=O)c2ccccc12)N1CCC2(CC1)OCCO2,0,0.06703021,28228 -63946,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCCCN1CCOCC1,0,0.15626119,21874 -63959,CC(C)/C=C1\CC/C(=C\c2cccnc2)C1=O,0,0.63130754,3369 -63986,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O,0,0.26427865,14557 -64001,O=C1/C(=C/c2ccco2)CCC1C1CCCC1,0,0.3782265,9631 -64003,Cn1cccc1/C=C1\Cc2ccccc2C1=O,0,0.5814314,4361 -64025,CCCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O,0,0.1606755,21535 -64070,COc1cccc(C2(O)CCN(CC(=O)NCC3CC3)CC2)c1,0,0.16774055,20969 -64072,O=C1NCCN1c1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.17432618,20459 -64073,O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1,0,0.52923816,5475 -64080,NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1,0,0.41036233,8524 -64081,O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1,0,0.5322339,5415 -64083,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2ccc3nonc3c2)C1,0,0.35460344,10525 -64089,O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.5523828,4962 -64090,C=CCOc1cccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)c1,0,0.10554897,25774 -64095,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)c3ccccc3)C2)cc1,0,0.10884302,25545 -64100,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NC(C2CC2)C2CC2)CC1,0,0.16586982,21133 -64105,CC/C(=C\c1oc2cc3ccccc3cc2[n+]1CC)Nc1ccccc1,1,0.8276766,573 -64106,C[C@@H]1CN(C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)C[C@H](C)O1,0,0.15775415,21748 -64107,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.062527604,28417 -64109,O=C(CCC1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1,0,0.112503156,25235 -64111,CN(Cc1ccsc1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.26989403,14259 -64112,COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4ccccn4)C3)ccc2c1,0,0.20031777,18577 -64113,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4ncccc34)C2)o1,0,0.31605518,12113 -64116,COc1ccc(CC2(CO)CCN(CC3=Cc4cc(Cl)ccc4OC3)CC2)cc1,1,0.73464626,1685 -64117,Cc1ccsc1CN(C)Cc1nc(C2CC2)no1,0,0.22259377,17065 -64124,CC(=O)c1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cs1,0,0.095402665,26531 -64127,O=C(CCCc1ccccc1)NCCC1=CCCCC1,0,0.13024789,23896 -64132,COc1ccc(C(=O)C2CCCN(Cc3ccsc3)C2)cc1OC,0,0.19365515,19031 -64133,CCN1CC(CN(C)Cc2nc(COc3ccccc3)no2)CC1=O,0,0.08742945,27056 -64147,C/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.3008802,12758 -64148,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,0,0.06862869,28140 -64149,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.10786077,25608 -64152,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1COCCO1,0,0.12553982,24237 -64166,O=C(/C=C/c1ccccc1)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.16206676,21428 -64168,COc1cccc(C(C)N(C)Cc2nc(-c3ccoc3)oc2C)c1,0,0.23668845,16200 -64177,S=C(NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)NC1CCCCC1,0,0.3460516,10840 -64185,O=S(=O)(/C=C/c1ccccc1)NC1CCCCCC1,0,0.41719732,8317 -64189,CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)cn1,0,0.57246894,4548 -64191,Cc1ccc(CN2CCN(Cc3cc(=O)c4ccccc4[nH]3)CC2CCO)o1,0,0.5361728,5326 -64197,CC(C)N(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1,0,0.086742185,27111 -64204,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC(C)O1,0,0.16391198,21302 -64206,Cc1cc(NC(=O)/C=C/C(=O)N(CC(=O)NC2CCCC2)c2cccc3ccccc23)no1,0,0.23136167,16526 -64212,FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C1CC1,0,0.32829115,11562 -64213,Cc1c(NC(=O)CN2CCCC(C)C2)ccc2nsnc12,0,0.1300577,23913 -64215,Fc1ccccc1Cc1noc(CN2CCC(OCc3cccnc3)CC2)n1,0,0.16388127,21306 -64218,Cc1cc(C)n2nc(C(=O)N3CCCC(CNS(=O)(=O)c4cccs4)C3)cc2n1,0,0.14333521,22908 -64220,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2C(=O)CSC2=O)CC1,0,0.07231753,27960 -64227,O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCC1CCCO1,0,0.09688524,26423 -64231,Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1,1,0.5716351,4566 -64235,O=C(NN=C1CCCCCCCCCCC1)c1cccnc1,0,0.2207958,17175 -64243,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1ccc(Cl)cc1,0,0.06619948,28259 -64248,COc1ccc(N2C(=O)CC(NNc3ncc(Cl)cc3Cl)C2=O)cc1,0,0.2711021,14178 -64251,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2occc2C)CC1,0,0.14762783,22538 -64252,CCOC(=O)C1(CCOC)CCN(Cc2ccccc2-c2ccco2)CC1,0,0.20903274,17959 -64257,O=C(CCOc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,0,0.1723177,20625 -64258,O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCC1CCCO1)OCO3,0,0.1359967,23473 -64261,O=c1c2cc3c(=O)n(-c4ccccc4O)c(=O)c3cc2c(=O)n1-c1ccccc1O,0,0.5752966,4488 -64265,O=C(c1cc[n+]([O-])cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1Cl,0,0.6006281,3978 -64269,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3ccc(C)s3)o2)c1,0,0.3278469,11578 -64270,COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12,0,0.053131048,28767 -64276,Cc1cnccc1CN(C)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.062827155,28400 -64279,Cn1cc(CN2CCCC(CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21,0,0.32524273,11679 -64280,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3cccnc3)CC2)c(F)c1,0,0.38909653,9261 -64281,Cc1ccc(CNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)o1,0,0.4761446,6721 -64283,COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(C2CCCCC2)o1,0,0.09342045,26671 -64285,Cc1cnccc1CNC(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.11987446,24652 -64296,c1cnc(Sc2ccc3nnnn3n2)nc1,0,0.11860002,24751 -64300,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Cl)cc1)c1cccs1,0,0.7549403,1394 -64323,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2nc(-c3ccccc3)n[nH]2)n1,0,0.5716669,4564 -64327,Cc1ccc(-c2nnc(CCC(=O)NCC3C4CC5CC(C4)CC3C5)o2)s1,0,0.1763449,20290 -64332,Cc1cc(-c2nnc(CCC(=O)NC(c3ccccc3)c3ccccc3)o2)no1,0,0.17167398,20662 -64333,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccnc2)S1,0,0.19638237,18828 -64337,CCOC(=O)C1(CCOC)CCN(Cc2ccncc2)CC1,0,0.18549922,19633 -64343,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)no1,0,0.17845784,20143 -64350,O=C(CCC1CCCN(C(=O)C2=CCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.14427401,22814 -64358,CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CS(=O)(=O)C2,0,0.26786828,14370 -64360,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCc2sccc2C1,0,0.6637936,2811 -64364,CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C,0,0.42019704,8216 -64369,Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(Cl)cc1Cl,0,0.47681856,6709 -64371,Cc1ccc(-c2ccccc2[C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)o1,0,0.40429518,8728 -64373,COCCCNc1nc2nonc2nc1N1CCC(C(C)N2CCOCC2)CC1,0,0.23752275,16147 -64374,CN(c1nc2nonc2nc1NC1CC1)C1CCOC1,0,0.2667832,14441 -64383,CCOC(=O)C1(CCOC)CCN(Cc2ccc(C3CCCCO3)s2)CC1,0,0.2525377,15231 -64385,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)s1,0,0.6209341,3581 -64404,CSc1ccc(C(=O)C2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1,0,0.393572,9087 -64405,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1c[nH]c2ccccc12,0,0.8209347,636 -64411,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccn1,0,0.19234405,19115 -64419,O=C(N/N=C/c1cccnc1)C1CC1(c1ccccc1)c1ccccc1,0,0.37731168,9682 -64423,O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1,0,0.61083484,3768 -64431,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,1,0.89177537,142 -64435,Cc1c(NC(=O)c2cc3c(s2)CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.22487935,16941 -64441,COc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1,0,0.5878798,4233 -64448,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,0,0.2048978,18269 -64451,O=C(Nc1ccccc1C(=O)N1CCCCC1)NC1CCCCC1,0,0.05723257,28620 -64462,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.10680801,25679 -64466,COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.34889725,10735 -64467,O=C(c1cccnc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.2941964,13047 -64468,C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1cnccn1,0,0.13111463,23832 -64469,COc1ccc(OC)c(C2=C/C(=C/c3ccccn3)C(=O)O2)c1,0,0.7850047,1036 -64495,Cc1cc(C)c2c(NC(=S)Nc3ccccc3)n[nH]c2n1,0,0.39576918,9022 -64500,COc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1,0,0.17864464,20127 -64505,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)CCC2=O)cc1,0,0.23086558,16558 -64506,Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1,0,0.18662153,19546 -64518,O=C1CCc2ccc(NC(=O)C3CC3)cc2N1,0,0.18689968,19521 -64523,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1,1,0.3511082,10649 -64525,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1,1,0.43884417,7672 -64529,C[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21,0,0.6581824,2895 -64535,Cc1ccc(/C=N/OC(=O)c2nn(C)cc2Cl)cc1,0,0.4533113,7282 -64553,O=C(NCC1([N+](=O)[O-])CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1)c1ccccc1,0,0.10761267,25626 -64565,S=C(NCC1CCCO1)NC12CC3CC(CC(C3)C1)C2,0,0.39253816,9124 -64579,CCn1cc(CN2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)cn1,0,0.22684178,16821 -64581,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.15846626,21687 -64582,CC1CCC(C(C)C)C(OP(=O)(c2ccccc2)C(O)c2ccncc2)C1,0,0.24554503,15645 -64617,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)[nH]c(=O)n2)n1,0,0.5187166,5717 -64623,O=C(CCC(=O)NC1CCCCC1)N/N=C/c1ccncc1,0,0.10746852,25636 -64626,CC(Oc1cccc(NC(=O)c2cccs2)c1)C(=O)c1ccccc1,0,0.19493689,18943 -64627,CC(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.038765576,29092 -64633,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CC1,0,0.28534952,13468 -64634,O=C(NCc1ccco1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,0,0.09180645,26773 -64635,O=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.082463846,27373 -64651,CC(NC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CC1,0,0.078434035,27637 -64652,O=C(c1ccc2ccccc2c1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.18507905,19668 -64653,COc1cc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc(OC)c1O,1,0.7622839,1290 -64661,O=C(CSc1cccc2cccnc12)N/N=C/c1ccncc1,0,0.41933453,8249 -64664,O=C(CSc1nc2ccccc2o1)NC1CCCC1,0,0.18251403,19839 -64665,c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1,1,0.7674991,1236 -64677,O=C(NNC1OC(CO)C(O)C(O)C1O)c1cccc(Br)c1,0,0.33087867,11438 -64679,Cc1nc2ccc(NC(=S)NC3CCCCC3)cc2nc1C,0,0.36291358,10200 -64690,COc1ccc(-c2c[n+]3c(n2-c2c(C)n(C)n(-c4ccccc4)c2=O)CCCCC3)cc1,0,0.23466665,16331 -64717,CC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)C(C)C2)cc1,0,0.20376818,18344 -64719,O=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1,0,0.7123527,2044 -64724,COc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC,0,0.12165959,24543 -64726,O=C1C=C(NNC(=O)c2cccnc2)CC(c2ccco2)C1,0,0.1597615,21592 -64729,O=C(NCCCN1CCOCC1)C(=O)NCCc1ccccc1,0,0.16743614,21003 -64736,C/C(CCc1ccco1)=N\NC(=O)CNc1c(Br)cc(Br)cc1Br,0,0.35269168,10593 -64737,O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1,0,0.53262687,5403 -64744,Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.23273766,16438 -64745,CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.25947002,14830 -64746,Cc1nc(CC(C)C)cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n1,0,0.16293067,21363 -64747,O=C(c1nc2ccccn2c1CN1CCN(c2ccccc2O)CC1)N1CCCC1,0,0.3555033,10497 -64771,COc1ccc(N2C(=O)CCC(C(=O)NCCCN3CCC(C)CC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.21104196,17806 -64776,Cc1ccc(NC(=O)c2ccn(C(=O)Nc3ccccc3)n2)c(C)c1,0,0.29374784,13074 -64788,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.12651806,24168 -64794,CSC1=NCCN1CCOc1ccccc1,0,0.14314486,22922 -64799,O=C(CN1C(=O)CCC1=O)Nc1cccc(NC(=O)CN2C(=O)CCC2=O)c1,0,0.12634832,24179 -64802,CCc1cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n(C)n1,0,0.1167647,24914 -64803,CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1,0,0.1307712,23854 -64807,COc1ccc(-n2cc(CN(C)Cc3n[nH]c(=O)[nH]3)c(-c3cccc(F)c3)n2)cc1,0,0.4413546,7611 -64811,S=C1NCN(Cc2ccccc2)CN1C1CCCCC1,0,0.20695814,18119 -64815,O=C(Nc1ccccc1)OCCCc1ccccc1,0,0.39129028,9171 -64819,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1CCCO1,0,0.044057213,28988 -64822,CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3,0,0.19134186,19199 -64826,CC1=C(C(=O)Nc2ccccn2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1,0,0.16746603,21000 -64829,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NCCc1ccccc1,0,0.49985114,6194 -64834,COc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1OC,0,0.43466383,7784 -64843,S=c1[nH]c(-c2ccc(Br)cc2)cn1CCc1ccccc1,0,0.58079135,4373 -64862,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09249806,26731 -64864,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1,0,0.17623039,20299 -64865,Cc1c(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.09369831,26651 -64866,O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.19654116,18817 -64870,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.046281,28936 -64873,O=C(NC1CCCCCC1)c1ccc[nH]c1=S,0,0.20788817,18035 -64887,O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCCC1,0,0.4460882,7485 -64889,O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCC1,0,0.09340131,26673 -64895,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c21,0,0.083911,27290 -64898,Cn1cccc1/C=C1\CCc2ccccc2C1=O,0,0.57502365,4493 -64900,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)cc3C3CC3)C2SC1,1,0.2548945,15076 -64915,Cc1[nH]nc(SCC(=O)NC2CCCCC2)c1[N+](=O)[O-],0,0.10770719,25618 -64919,COCCn1cc(C(=O)NCc2ccco2)c2c3ccccc3n(C)c2c1=O,0,0.40592057,8685 -64920,Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCCO4)n12,0,0.77668613,1145 -64922,O=C(NCCCN1CCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.22526512,16913 -64931,O=C(c1ccncc1)c1ccc(NC(=O)c2cccs2)cc1,0,0.20181091,18465 -64935,CCC1CCCCN1CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1,0,0.69121677,2341 -64945,CCCC[n+]1cc(=N)o[n-]1,0,0.3260241,11647 -64946,c1ccc(-c2nc3c4ccccc4ccn3c2CN2CCOCC2)cc1,0,0.5494398,5032 -64948,CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1,1,0.22571336,16891 -64949,C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccco1,0,0.11267279,25225 -64950,CCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1,0,0.50869524,5982 -64952,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)cc1OC,0,0.05401304,28734 -64958,O=C(NC1CCCCC1)c1cc(C2CC2)on1,0,0.17172429,20656 -64960,CC1(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)OCCO1,0,0.3001796,12795 -64961,Cc1cc(C)cc(OCc2ccc(C(=O)NC3CCOC3=O)o2)c1,0,0.36547548,10105 -64962,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)CC1,0,0.14390884,22849 -64973,Cc1cc(=O)[nH]c2c3ccccc3nn12,0,0.2508132,15337 -64974,Cc1c(CNCCCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.5928636,4133 -64987,CN1CCc2c(n(CC(O)CN3CCN(CCO)CC3)c3ccccc23)C1=O,0,0.3713167,9910 -64990,CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)NC1=S,0,0.5401208,5239 -64992,C[C@@H]1CC2(CCCC[N+]2(C)C)C[C@H]1C,0,0.2524798,15236 -64993,COc1ccc(C2N(c3ccc(Cl)cc3)N=C(C(C)=O)N(C)N2C(C)=O)cc1,0,0.3125444,12268 -64996,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCCC3)ccc1O2,0,0.02389113,29231 -65011,CC(C)c1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.075763084,27780 -65018,Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1C,0,0.059042905,28555 -65031,Nc1ccccc1C(=O)N/N=C1/C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.3005574,12773 -65037,O=C(CCCn1cc([N+](=O)[O-])cn1)N1CCCCC1,0,0.07465595,27837 -65040,Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.02886724,29204 -65055,Cc1ccc2c(c1)C1C3CCC(C3)C1S(=O)N2,0,0.2978979,12889 -65057,O=C(NC1=NCCS1)c1cccc2ccccc12,0,0.19099867,19216 -65060,Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1,0,0.09795507,26353 -65061,O=C(CSc1ncn[nH]1)CSc1ncn[nH]1,0,0.2288469,16691 -65071,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1ccccn1,0,0.197006,18803 -65072,CNC(=O)C12N=CNN=C1N(C)C(=O)N2C,0,0.15880966,21667 -65074,O=c1[nH]n2c(C(F)(F)F)cc(C3CC3)nc2c1N=Nc1ccccc1,0,0.43460152,7787 -65078,O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1,0,0.68963623,2374 -65081,COc1ccc(CC2(CO)CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)cc1,0,0.25636974,14999 -65088,COCCCNC(=O)C1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.12428896,24336 -65091,O=C1/C(=C/c2coc3ccc(O)cc3c2=O)SC(=S)N1c1ccccc1,0,0.6455583,3107 -65093,O=C1CCCC(=O)N1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.32612973,11636 -65101,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2cccnc2)C1,0,0.13147481,23810 -65113,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CC1NC(=O)NC1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.095194325,26548 -65116,CC(Sc1ccccc1)C(=O)NN=C1CCCCCCC1,0,0.18097322,19960 -65126,Cn1c2ccccc2c2nnc(SCC(=O)NCc3ccoc3)nc21,0,0.16883408,20882 -65143,Brc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1,0,0.7371148,1639 -65152,CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)s1,0,0.1626953,21383 -65159,O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccs1,0,0.60302746,3933 -65160,COc1ccc(CN(CC2CCCO2)C(=O)c2cc3sccc3n2C)c(OC)c1,0,0.4779472,6676 -65166,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)C1,0,0.11018242,25419 -65170,O=C(CCc1nnc(CCC2CCCCC2)o1)NCCc1cccnc1,0,0.16477531,21224 -65171,CCC1=[N+](C)c2cccc3cccc(c23)N1C,0,0.47608584,6723 -65183,CN(Cc1nc(-c2cnccn2)no1)Cc1n[nH]c2c1CCCC2,0,0.22143473,17141 -65193,COc1ccc(-c2ccc(SCC(=O)Nc3cccc(C(C)=O)c3)nn2)cc1OC,0,0.27589726,13944 -65199,O=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1,0,0.15140681,22238 -65204,COc1ccccc1NC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.43195128,7867 -65222,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCC1CCCO1,0,0.18281959,19816 -65237,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1,0,0.20777212,18044 -65248,Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.122977726,24455 -65252,O=C/C(=C\Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ccccc2o1,0,0.49484077,6306 -65253,O=C(C1CCCCC1)N1CCc2ccccc21,0,0.24739797,15525 -65257,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)C2CC2)cc1,0,0.13577709,23482 -65260,Cc1sc2ncn(CC(=O)NCC3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.1195934,24676 -65271,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)COc1ccc(C)cc1Br,0,0.15170866,22214 -65279,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1,0,0.4081046,8617 -65280,COc1ccc(-c2nn(-c3ccccc3C)cc2CNCCc2cnc[nH]2)cc1F,0,0.5800418,4385 -65286,CN(Cc1nc(-c2ccc3c(c2)OCO3)no1)CC1(N2CCOCC2)CCCCC1,0,0.11564041,24998 -65289,Cc1ccc2nc(C3CCCN3Cc3nc(CCC(C)C)no3)[nH]c2c1,0,0.56462693,4701 -65298,O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1,0,0.80299735,810 -65303,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCO2,0,0.062284365,28426 -65314,O=C(NC(=O)c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,0,0.20131373,18499 -65317,FC(F)(F)COc1nc(N/N=C/c2cccnc2)nc(N2CCCCC2c2ccccn2)n1,0,0.36504853,10122 -65328,CCOC(=O)CC1(C)OCC(C[N+]2(C)CCCCC2)O1,0,0.17207806,20636 -65330,Cc1ccc(CCCOC(=O)CN2CCCCC2)cc1,0,0.260789,14749 -65331,Cc1cn2c(nc1=O)OC1CC2OC1CO,0,0.21219629,17745 -65337,CCOc1ccc(/C=C/C(O)=C2/C(=O)NC3(C)CC2c2ccccc2O3)cc1OC,1,0.7493889,1464 -65346,CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1,0,0.2184872,17326 -65348,O=S(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2,0,0.3282944,11561 -65349,NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1,0,0.1532511,22084 -65350,CC1(C)CC(NC(=O)c2c(N)no[n+]2[O-])CC(C)(C)N1,0,0.115863815,24986 -65353,O=C(NCc1ccncc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.10592521,25739 -65367,Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1,0,0.25484285,15083 -65368,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1cnccn1,0,0.09441453,26601 -65383,O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCCCC1,0,0.28582478,13440 -65386,CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O,0,0.15594608,21900 -65392,COc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1,0,0.38806066,9303 -65394,CN(CCn1ccnc1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.40204817,8795 -65396,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NC1CC1,0,0.1686298,20898 -65397,Cc1cc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)on1,0,0.6458123,3102 -65402,COc1cccc(C2CCCN2Cc2nc(CCC(C)C)no2)c1,0,0.25403962,15126 -65403,FC(F)(F)c1ccc(-c2noc(CN3CCCN(C4CCCCC4)CC3)n2)cc1,0,0.15922567,21642 -65404,CCn1cc(C(=O)NCCCN2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.2745207,14009 -65407,Cc1cc(=O)[nH]c(N/N=C/CCc2ccccc2)n1,0,0.41144183,8494 -65410,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.13912179,23230 -65411,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.10892422,25541 -65421,CS(=O)(=O)N(CC(=O)NCc1cccnc1)C1CCCCC1,0,0.08190638,27415 -65427,O=S(=O)(Nc1ncccn1)c1ccc(-n2cnnn2)cc1,0,0.18009834,20023 -65442,Cc1oc(-c2cccc(Cl)c2)nc1CN(C)C1CCOC1,0,0.21114805,17798 -65444,O=C(NCCc1cn2ccccc2n1)c1cc(COc2c(F)cccc2F)on1,0,0.31377962,12206 -65450,Cc1ccoc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.084481634,27256 -65459,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1,0,0.5560682,4899 -65461,CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccn1,0,0.35136387,10645 -65468,Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1,0,0.14729792,22568 -65470,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1,0,0.0730644,27924 -65474,O=C(NCC1CCCO1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.08283501,27351 -65476,COCC1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.38974434,9237 -65477,COc1ccc(-c2[nH]ncc2CN2CCCCCCC2)c(OC)c1,0,0.4074646,8638 -65478,O=C(NC1CC1)C1CCN(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)CC1,0,0.062985465,28398 -65479,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4snnc4C)C3)ccc2c1,0,0.26421827,14561 -65485,CCCN(CC1CCCO1)C(=O)CCc1nnc(-c2cc(C)on2)o1,0,0.15449655,21995 -65486,CCN1CC(CN(C)Cc2nc(-c3ccco3)oc2C)CC1=O,0,0.10594049,25737 -65487,O=C(Nc1nccs1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.12714714,24131 -65494,CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc2c(c1)OCO2,0,0.10775464,25615 -65498,CC1(C(=O)O)C2C=CC(C2)C1C(=O)NNC(=O)Cc1ccccc1,0,0.17717294,20226 -65507,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C(C2CC2)C2CC2)o1,0,0.111691706,25298 -65508,COc1cccc(CC2(CO)CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.14339489,22902 -65510,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCc1cccnc1,0,0.116955295,24900 -65511,O=C(NCCNC1CCC(c2ccccc2)CC1)c1ccc(F)cc1,0,0.24374488,15741 -65515,CC(C)CCc1noc(CN2CCC(CCN3CCCC3=O)CC2)n1,0,0.15245898,22161 -65525,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,0,0.4132228,8434 -65530,S=c1[nH]ncn2c1cc1oc3ccccc3c12,0,0.42896742,7965 -65531,OC(COc1ccc(CNCCc2ccccc2F)cc1)CN1CCCCC1,1,0.46596035,6960 -65537,O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1,0,0.29596928,12975 -65540,COc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1,0,0.56497985,4693 -65545,Cc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1,0,0.118238114,24777 -65555,c1cc2c(cc1-c1[nH]ncc1CN1C[C@H]3CC[C@H]1C3)OCO2,0,0.24077913,15936 -65558,S=C(NCCc1ccccc1)N1CCc2ccccc2C1,0,0.14778924,22519 -65574,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCCC(OCc2ccccc2)C1,0,0.457366,7190 -65575,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1,0,0.3349012,11283 -65580,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(SC)nc2)CC1,0,0.20106502,18518 -65583,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,0,0.6482302,3050 -65585,CC(C)N1CCN(Cc2cccc(-c3ccco3)c2)CC1CCO,0,0.2999922,12804 -65617,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C)[nH]n3)C2)c1,0,0.0749924,27822 -65618,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1,0,0.07337626,27912 -65625,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc4ncccc34)N3CCC[C@@]123,0,0.45898157,7144 -65626,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCCC1CCCC1,0,0.06839266,28149 -65627,Cc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1,0,0.37479255,9788 -65631,c1ccc(-c2ccc(OCCCNC3CCCC3)cc2)cc1,1,0.48157617,6599 -65632,NC(=NCc1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.22599395,16872 -65641,Cc1nc2cc(NC(=O)Nc3cccc4ccccc34)ccc2n1C,0,0.4850641,6514 -65653,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccncc1,0,0.2238876,16990 -65654,COc1ccccc1-n1cc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.10555883,25770 -65655,CN(Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12)C(C1CC1)C1CC1,0,0.41654012,8336 -65667,O=C(COc1ccc2ccccc2c1)N/N=C/c1ccccn1,0,0.5299944,5459 -65668,CCn1c2ccccc2c2cc(NC(=O)C(=O)N3CCOCC3)ccc21,0,0.385377,9396 -65686,c1ccc(-c2ccccc2OCCCCN2CCCCCC2)cc1,0,0.5092566,5965 -65689,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.11724131,24874 -65699,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)c1,0,0.35798284,10401 -65702,Cn1ccnc1SCCNC(=O)CCc1nnc(CCCCc2ccccc2)o1,0,0.076314524,27754 -65714,CC(C)c1csc(CN2CCN(CCc3ccccc3)C(CCO)C2)n1,0,0.23815928,16102 -65722,Cc1[nH][nH]c(=O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)[nH][nH]c1=O,0,0.4283984,7984 -65728,Cc1oc(-c2ccoc2)nc1CN(CC1CCC(=O)N1)C(C)C,0,0.14351057,22889 -65731,CCOC(=O)C1(Cc2ccccc2)CCN(CC2CC=CCC2)CC1,0,0.2005312,18563 -65746,O=C(C(=O)N1CCc2ccccc2C1)c1c[nH]c2ccccc12,0,0.18867946,19398 -65747,O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2,0,0.1230449,24448 -65749,Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12,1,0.76867133,1218 -65760,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cnn1-c1ccccc1,0,0.120352075,24626 -65761,Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2cccs2)c1C(=O)Nc1ccccc1,0,0.6931232,2313 -65767,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cnccn1,0,0.15273345,22135 -65768,CC(C)c1nc(SCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c2cnn(-c3ccccc3)c2n1,0,0.14907753,22415 -65798,COc1ccc(-c2nc(CN3CCN(c4cc(C)nc(C)c4)CC3)c(C)o2)c2ccccc12,1,0.6050252,3879 -65803,O=C(O)c1cccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)c1,0,0.25426713,15112 -65810,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccncc2)cc1,0,0.24686506,15554 -65812,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCO3,0,0.4507328,7351 -65820,CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)Nc1cccc(C)c1C,1,0.83355665,511 -65830,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1,0,0.37822896,9630 -65835,Cc1cccn2c(CNC3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.3816601,9513 -65838,CCCCN(C)C(=O)c1nc2ccccn2c1CNCCCn1nnc2ccccc21,0,0.2232868,17024 -65839,COCCC1CCCCN1C(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1,0,0.21707396,17420 -65840,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.06925776,28109 -65844,CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.46112865,7080 -65849,CCOP(=O)(OCC)/C(=C/N1CCCCC1)NC(=O)c1ccccc1,0,0.19152984,19182 -65850,O=C(C1CCCC1)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.20744286,18075 -65857,O=C(c1ccncc1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.17440322,20452 -65859,O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1,0,0.5371488,5308 -65871,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)no1,0,0.10421257,25866 -65876,O=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1,0,0.099920325,26206 -65882,CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1ccc(Oc2ccccc2)cc1,0,0.13403673,23625 -65890,COc1cccc(CN2CCNC(=O)C2CC(=O)N2CCOc3ccccc3C2)c1OC,0,0.072694965,27943 -65891,O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(C2CCCCC2)CC1,0,0.072255135,27966 -65893,CC(=O)c1cc(CN2CCN(C3CCCCC3)C(CCO)C2)cs1,0,0.2094636,17922 -65897,C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1cccs1,0,0.45993242,7111 -65902,Cc1sc2ccc3sccc3c2[n+]1C,0,0.6001698,3990 -65903,O=C1CC(c2ccccc2)Cc2nc(NC3CC3)ncc21,0,0.54979014,5020 -65907,O=C(CCCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,0,0.12649582,24169 -65915,CC[n+]1c(C)cc(C)n1-c1ccccc1,0,0.3180538,12011 -65929,CN(Cc1cccc(-n2cccn2)c1)Cc1cn(C)nc1-c1ccccc1F,0,0.35968184,10330 -65930,Nc1nc(CSc2nc3ccccc3s2)nc(N2CCOCC2)n1,0,0.5610993,4782 -65938,Cc1ccsc1-c1nc(CN2C[C@@H](C)O[C@@H](C)C2)c(C)o1,0,0.096955255,26419 -65939,COc1ccccc1C1CCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C,0,0.49456006,6314 -65943,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cc5nc(C)cc(C)n5n4)C3)ccc2c1,0,0.50658095,6031 -65954,c1cncc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.3154838,12141 -65957,O=C1CC[C@@H](CN(Cc2ccccn2)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)N1,0,0.21445122,17597 -65959,O=C(CCc1ccccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.2327451,16437 -65968,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccc(Cl)cc3)N3CCC[C@@]123,0,0.441756,7602 -65969,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(Cc3cccs3)CC2)o1,0,0.09809445,26342 -65971,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccoc1,0,0.10438432,25853 -65975,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccnc3ccccc23)n1,0,0.28857237,13313 -65978,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2n[nH]c3c2CCCC3)C1,0,0.07518731,27811 -65991,COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1,0,0.3830003,9471 -65994,COc1ccc(C(=O)C2CCCN(C3Cc4ccccc4C3)C2)cc1OC,0,0.3069472,12492 -65999,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccn2)CC1,0,0.26896268,14306 -66004,O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N(CCO)Cc1ccccc1,0,0.117648706,24835 -66016,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2cccnc2)cc1,0,0.13764936,23343 -66024,CC(c1ccccc1)C1OCC(C[N+]2(C)CCCCC2)O1,0,0.22839029,16725 -66028,Cc1[nH]c(=O)[nH]c(=O)c1Cc1cccc2ccccc12,0,0.24732234,15531 -66031,CCN(CC)CCSc1nc2ccccc2c(=S)n1-c1ccccc1,0,0.5462021,5104 -66037,O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15569206,21925 -66045,CCCc1n(CC)c2ccccc2[n+]1CC(O)COC1CCCCC1,0,0.30361956,12642 -66047,O=C(c1nc2ccccn2c1CNCCCn1cccn1)N1CCCC1,0,0.08174456,27426 -66058,S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCC1,0,0.69139826,2337 -66063,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)C2CC2)c1,0,0.19102737,19214 -66069,OCCC1CN(Cc2ccsc2)CCN1C1CCCC1,0,0.14405215,22836 -66072,Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.14659137,22626 -66073,CC(C)CN1CCN(Cc2ccc3ncccc3c2)CC1CCO,0,0.30415422,12622 -66076,Fc1ccc2nc(C3CCCCN3Cc3nc(CC4CC4)no3)[nH]c2c1,0,0.3056857,12555 -66077,CN(CCCN1CCOCC1)Cc1cn(C)nc1-c1ccccc1F,0,0.12609006,24198 -66079,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cnc(C)cn3)cc2)CC1,0,0.067154884,28216 -66086,COc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)cc1OC,0,0.4485103,7416 -66090,N#C/C(=C\Nc1ccc2cn[nH]c2c1)c1nc(-c2ccccc2)cs1,1,0.75028586,1446 -66098,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cnccc23)C1,0,0.40733153,8645 -66099,CN(CCc1cnn(C)c1)Cc1nc(CC2CC2)no1,0,0.08888528,26972 -66105,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NCc3ccccc3)nc2c1,0,0.20933424,17933 -66109,CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCN4CCCCC4C)n3)c(=O)oc12,0,0.14683692,22601 -66113,Cc1ccccc1OC1C(=O)N(CC2CCCO2)C1c1ccc2c(c1)OCO2,0,0.21705532,17424 -66123,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.12936892,23973 -66126,Cc1cc(C)c2ccc3c(C)c(C)nc3c2[nH]1,1,0.6376303,3245 -66130,COc1cc(-c2nc3n(n2)C(c2ccncc2)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.3256651,11660 -66135,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C(c1ccccc1)c1ccccc1,0,0.57003003,4602 -66136,O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)c1ccccc1,0,0.21179469,17770 -66149,N#CC1c2ccccc2C=CN1C(=O)c1ccccc1,0,0.515266,5809 -66151,S=C1NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1,0,0.325965,11649 -66154,Cc1cc(N=NC(=O)c2ccccc2O)c2ccccc2c1O,0,0.66174054,2839 -66155,O=C(Nc1ccc(C(=O)Oc2ccccc2)c(O)c1)c1ccccc1,0,0.3356993,11253 -66157,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccncc2)cc1,0,0.10427958,25859 -66160,COc1ccc(C(=O)N/N=C/c2ccc3cccc(O)c3n2)cc1,0,0.796228,890 -66165,O=C(NNC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)C1CC1,0,0.12395824,24373 -66170,CCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)CC1,0,0.53426147,5371 -66171,O=C(NCC1CCCN(C(=O)NCc2ccccc2)C1)c1ccc2c(c1)OCO2,0,0.054317035,28720 -66175,C(#Cc1ccccc1)CN1CCOCC1,0,0.23150046,16519 -66180,Cc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)[nH]c1=O,0,0.28283224,13585 -66194,O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1,0,0.34151566,11009 -66213,O=C(c1ccccc1[N+](=O)[O-])N1CC2C3C=CC(C3)C2C1,0,0.14504851,22757 -66220,CCC(C)(C(=O)NC1CCCC1)N(C)C(=O)Cc1c[nH]c2ccccc12,0,0.18645166,19559 -66222,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccc(F)c3)ccc2C)c(C)c1,0,0.63412756,3308 -66226,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.07901835,27597 -66232,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C)sc21,0,0.28186408,13648 -66238,Cc1cc(C)nc(SCC(=O)NN=C2CCCC2)n1,0,0.11711455,24887 -66244,OCCC1CN(Cc2cnc(N3CCCC3)s2)CCN1C1CCCC1,0,0.13878664,23256 -66245,COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(OC)c1,0,0.22881493,16694 -66250,Cn1cc(CNCc2ccccc2OCC(O)CN2CCc3ccccc3C2)cn1,0,0.20991465,17882 -66253,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Cc2nonc2C)CC1,0,0.08103457,27476 -66255,CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)C2=C(CCCC2=O)N1,0,0.58870274,4218 -66259,CCOc1ccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC,0,0.81616026,684 -66263,O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.10449187,25846 -66274,OCC1(CCc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1,0,0.15236074,22169 -66286,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1Cc1ccccc1,0,0.5944343,4097 -66289,Cc1nonc1C1CCCN1Cc1cn[nH]c1-c1ccc2c(c1)OCO2,0,0.44712,7458 -66291,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C2/CC(=O)CC(C)(C)C2)c1,0,0.111960866,25280 -66295,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CC1,0,0.23509924,16306 -66300,CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC,0,0.21302728,17685 -66306,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.100545034,26157 -66310,CNc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(C)s1,0,0.7682852,1226 -66324,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,0,0.23846868,16084 -66330,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.43300262,7836 -66335,COc1cccc(CC2(CO)CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1,0,0.113184795,25189 -66336,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n1,0,0.12475773,24299 -66351,Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccc3ccccc3c1)CS2,0,0.35324535,10569 -66356,O=C(COC(=O)c1ccccc1SCC(=O)NC1CCS(=O)(=O)C1)NC1CCS(=O)(=O)C1,0,0.072376885,27957 -66357,O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.3233563,11772 -66377,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc(=O)[nH]c2)C1,0,0.23514737,16303 -66379,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)[nH]c2)n1,0,0.44343036,7558 -66381,Cc1cccc(Cc2nnc(CCC(=O)N3CCCC(CN4CCOCC4)C3)o2)c1,0,0.086986765,27092 -66382,CC(C)CCN1CCN(Cc2cccc3cccnc23)CC1CCO,0,0.22950222,16652 -66392,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1,0,0.1095329,25481 -66402,O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18668078,19542 -66411,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1,1,0.558862,4839 -66413,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC,0,0.2530283,15197 -66414,O=S1(=O)Cc2cc3ccccc3cc2C1,0,0.32488605,11704 -66417,O=C(CN1CCCC1)N1CCCc2ccccc21,0,0.22859524,16709 -66428,O=C(NCCc1cnn(-c2ccccc2)c1)c1cc(COc2c(F)cccc2F)on1,0,0.40915352,8572 -66451,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.3367121,11214 -66454,CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2,1,0.3218031,11839 -66474,Clc1ccc2oc(-c3ccccc3)cc(=[NH+]CCCN3CCOCC3)c2c1,0,0.62556785,3493 -66478,O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccco1,0,0.119420215,24687 -66486,CN(CCc1ccccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.1520905,22193 -66488,CC(C)NC(=O)C1CCN(C2CCN(Cc3nc4ccccc4s3)CC2)CC1,0,0.26710683,14423 -66491,CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.15263306,22145 -66492,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.34901035,10728 -66500,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1CCc1ccccc1,0,0.19055447,19256 -66513,COCC1CCN(c2nc3nonc3nc2N2CCSCC2)C1,0,0.27119264,14173 -66514,COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3CCCC3)o2)c1,0,0.10242761,26004 -66516,O=C(c1nc2ccccn2c1CN1CCC(Cc2ccccc2)CC1)N1CCCC1,0,0.14495972,22764 -66518,O=C(CCc1nnc(CCC2CCCCC2)o1)NCc1ccon1,0,0.23098876,16549 -66519,COc1cc(-c2nc(CN3CCN(c4ncccn4)CC3)c(C)o2)ccc1F,0,0.25485432,15081 -66524,CC1=NN(c2nc3ccccc3[nH]2)C(=O)/C1=C/N(C)C,0,0.60308194,3931 -66526,COc1cccc(C2NC(=O)c3ccccc3O2)c1OCc1ccccc1F,0,0.75862914,1340 -66541,CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1,0,0.05841235,28581 -66545,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.1380604,23317 -66546,CCOc1ccccc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.6239176,3528 -66570,O=C(/C=C/c1ccccc1[N+](=O)[O-])NC1CCCC1,0,0.374304,9807 -66577,CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21,1,0.8168889,672 -66579,CC1(C#CC[N+]2(C)CCCCC2)CCC2C(O1)c1ccccc1OC2(C)C,0,0.2637502,14590 -66581,CC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCCC2)CC1,0,0.27299288,14088 -66586,O=C(CCCCN1CCCCC1)c1ccc2c(c1)Cc1ccccc1-2,0,0.42807826,8001 -66593,N#Cc1nc(Cc2ccccc2)oc1N1CCCC1,0,0.23050718,16578 -66598,CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1,0,0.14048159,23124 -66601,O=C(Nc1ccccc1)c1nsnc1C(=O)Nc1ccccc1,0,0.36344633,10170 -66606,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3)cc2)no1,0,0.37765196,9663 -66613,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2,0,0.027232755,29217 -66614,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCOCC3)ccc1O2,0,0.017963063,29242 -66620,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2=CCCC2)CC1,0,0.11362242,25150 -66625,CN(CCN1CCOCC1)Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.15022539,22312 -66630,O=C(c1ccco1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.25969154,14819 -66649,O=C(NC1CC1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1,0,0.06599757,28271 -66650,Cc1ccc2nc(C)cc(C(=O)N3CCCC(CO)(Cc4ccccc4C)C3)c2c1,0,0.7258676,1815 -66651,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4csnn4)C3)ccc2c1,0,0.16493775,21210 -66654,CCN1CC(CN(C)Cc2nc(Cc3ccccc3)no2)CC1=O,0,0.09938798,26240 -66656,COc1ccccc1C(=O)C1CCCN(C(=O)CCC(=O)c2ccccc2)C1,0,0.06656171,28247 -66660,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)nc(C)n1,0,0.3171177,12063 -66668,CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)c1cnccn1,0,0.2535176,15153 -66669,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ocnc2C)CC1,0,0.078594975,27629 -66672,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2CCCO2)CC1,0,0.1426321,22970 -66673,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Cc2nonc2C)CC1,0,0.067636535,28191 -66676,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3c2OCO3)CC1,0,0.2831487,13564 -66677,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccccn2)C1,0,0.19790082,18740 -66680,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CC2CCC(=O)N2)CC1,0,0.06814024,28165 -66683,O=C(c1cccc2ccccc12)C1CCCN(Cc2ccon2)C1,0,0.23384501,16378 -66685,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)C2CCOCC2)C1,0,0.0843071,27264 -66688,Cc1ccc(OCCN(C)C(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1,0,0.12967509,23943 -66690,Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(CC(=O)N(C)C)CC1,0,0.46688765,6937 -66691,Cc1oc(-c2cccc(F)c2)nc1CN1CCCCC1CCc1ccccn1,0,0.30858904,12420 -66692,Cc1oc(-c2cccs2)nc1CN1CCC(C(=O)N2CCCC2)CC1,0,0.112059265,25275 -66696,CC12CCC(C(=O)N(CC3CO3)C1=O)C2(C)C,0,0.10519054,25795 -66697,S=C(NCC1CCCO1)NC1CCCCC1,0,0.23337725,16405 -66699,O=C(CCc1nnc(-c2ccsc2)o1)N1CCCCC1CCn1ccnc1,0,0.15531316,21949 -66700,c1ccc2sc(N3CCCN(Cc4nc(-c5cnccn5)no4)CC3)nc2c1,0,0.40217778,8791 -66701,Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1,0,0.12533566,24254 -66702,OCC1(CCc2ccccc2)CCN(Cc2cnc(N3CCCC3)s2)CC1,0,0.34712645,10800 -66703,CCN1CC(CN(C)Cc2nc(-c3cccs3)no2)CC1=O,0,0.110455506,25395 -66704,CN(Cc1ccc(-n2cccn2)cc1)Cc1nc(-c2cnccn2)no1,0,0.13132869,23820 -66705,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.177018,20239 -66706,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2ccncc2)C1,0,0.091550566,26787 -66707,COCCNc1nc2nonc2nc1N(C)Cc1cccc2cnccc12,0,0.53717715,5307 -66710,CCOC(=O)N1CCC(N2CCN(Cc3ccc(C)o3)C(CCO)C2)CC1,0,0.12324747,24430 -66711,COCCN1CCN(C(=O)CCc2nnc(CCC3CCCCC3)o2)CC1,0,0.14987019,22341 -66712,O=C(C1CCN(C2CCN(Cc3ccc4cc(F)ccc4n3)CC2)CC1)N1CCCC1,0,0.18049416,19995 -66726,OCCC1CN(Cc2cnc(-c3ccccc3)s2)CCN1C1CCCC1,0,0.22354668,17009 -66728,Cc1cccc(Cc2nnc(CCC(=O)N(C)C3CCOC3)o2)c1,0,0.1566586,21839 -66729,COc1ccc2[nH]c(CN3CCC(CO)(CCOc4ccccc4)CC3)c(C)c2c1,1,0.6767276,2586 -66730,O=C1NCCN(C(=O)CCc2nnc(-c3ccsc3)o2)C1c1ccc(F)cc1,0,0.1291782,23986 -66731,C=CCN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.0987841,26289 -66732,COc1cccc(C(=O)C2CCCN(Cc3ccc4nsnc4c3)C2)c1,0,0.3987127,8912 -66733,COc1ccc(-c2[nH]ncc2CN(C)CC2COCCO2)c(OC)c1,0,0.25616667,15017 -66736,Cc1ccccc1S(=O)(=O)NC1OC(=O)C(Oc2ccccc2)=C1Br,0,0.43097597,7899 -66747,C1CC2CN(c3nc4nonc4nc3N3CCSCC3)CCN2C1,0,0.21042104,17846 -66748,CC(C)c1csc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)n1,0,0.18200065,19878 -66749,CSc1ccccc1C(=O)C1CCCN(C(=O)CCc2cccnc2)C1,0,0.071501814,28003 -66750,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2c(C)nn(C)c2C)C2CC2)o1,0,0.11100286,25362 -66760,Cc1occc1-c1nnc(SCC(=O)Nc2ccccn2)o1,0,0.07282485,27940 -66769,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)CN2CCCCCC2)C1,0,0.08098358,27478 -66771,O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1)NCc1ccccc1F,0,0.13520971,23537 -66782,Cc1ccn(CC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n1,0,0.07394867,27879 -66783,Cc1cc(-c2nnc(CCC(=O)N3CCN(Cc4cccnc4)CC3)o2)c(C)o1,0,0.122042984,24517 -66794,CCN(CCn1cccn1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.07743654,27688 -66795,c1ccc(C(c2ccccc2)c2noc(CN3CCN(C4CCCC4)CC3)n2)cc1,0,0.19454327,18971 -66800,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3cccnc3)cc2)cc1,0,0.16301136,21352 -66801,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2)no1,0,0.64962715,3026 -66806,c1ccc2oc(-c3[nH]ncc3CN3CCSCC3)cc2c1,0,0.43752614,7703 -66808,CCN(CC1CCCO1)c1nc2nonc2nc1NCCOC,0,0.29553542,12994 -66809,Cc1nnc(SCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)o1,0,0.080152586,27539 -66810,O=C(CCc1nnc(CCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F,0,0.20765917,18060 -66816,CCOC(=O)Cn1nc(C)cc1NC(=O)c1cccnc1,0,0.17336693,20532 -66822,Cc1ccc(N2C(N)=C(C#N)C(c3cc(CN4CCOCC4)cs3)C3=C2CC(C)(C)CC3=O)cc1,0,0.40038183,8860 -66832,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCCn1ncc2ccccc21,0,0.04885706,28880 -66833,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2nc(CC)[nH]c2C)CC1,1,0.23655336,16210 -66837,CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC,0,0.28778204,13350 -66842,CCN1/C(=C/c2sc(-c3ccccc3C)c[n+]2C)Sc2ccccc21,1,0.8131261,714 -66846,O=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1,0,0.48459238,6520 -66851,CC(C)N=c1c([N+](=O)[O-])nn(C)n1O,1,0.39878446,8910 -66860,CCN(Cc1ccncc1)Cc1nc(CC2CC2)no1,0,0.20983775,17889 -66862,CCCCc1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)[nH]1,0,0.34794518,10766 -66865,CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.37062168,9934 -66868,CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.24383214,15735 -66875,O=C(c1ccco1)N1CCn2cccc2C1c1ccccc1,0,0.2820941,13628 -66883,N=c1c[n+](C2CCCCC2)[n-]o1,0,0.19601266,18865 -66888,COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1OC,0,0.7186091,1933 -66891,O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1,0,0.5574612,4874 -66908,Cc1[nH]nc(SCC(=O)N2CCCC2)c1[N+](=O)[O-],0,0.069476426,28104 -66922,O=C(NN1C(=O)c2ccccc2NC12CCCCC2)c1ccccc1,0,0.32870957,11539 -66929,CN(C)c1nc(N)nc(Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n1,0,0.34639886,10828 -66930,O=C(Cn1nnc(-c2cccs2)n1)N1CCOCC1,0,0.051014617,28835 -66937,CCN(CCn1cccn1)C(=O)c1cc(COc2cccc3cccnc23)on1,0,0.25765,14931 -66939,CN1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1c1ccccc1,0,0.2095845,17911 -66943,Cc1oc(-c2ccoc2)nc1CN(Cc1ccccc1)CC1CC1,0,0.2790335,13778 -66944,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.07454306,27845 -66956,CC1CC(CC(=O)Nc2nc(-c3ccccc3)cs2)C(=O)O1,0,0.29627192,12958 -66960,O=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1/C=C1/C=CC=N1,1,0.7138463,2020 -66973,O=C(CN1C(=O)C(=O)c2ccccc21)NCCc1ccccc1,0,0.14122678,23072 -66982,COc1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1OC,0,0.24560174,15638 -66989,O=C(Nc1cccnc1Cl)c1noc2c1CCc1ccccc1-2,0,0.46343687,7024 -66992,COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc(OC)c1OC,0,0.43240476,7854 -67004,O=c1c(Br)c(N2CCCCC2)cnn1-c1ccccc1,0,0.30594152,12544 -67011,S=C(NCC1CCCO1)NC1CCCC1,0,0.22964297,16640 -67012,S=C(NC1CCCCCC1)NC1CCCC1,0,0.29398525,13058 -67016,CC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C,0,0.09563849,26517 -67031,Cc1[nH]nc(SCC(=O)NC2CCCC2)c1[N+](=O)[O-],0,0.1023705,26011 -67033,S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,1,0.22314765,17032 -67034,CCCOc1ccc(N2C(=O)CC(N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1,0,0.19746612,18766 -67048,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2ccco2)CC1,0,0.10626081,25714 -67053,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccncc1,0,0.20291668,18392 -67060,O=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1,0,0.30988002,12376 -67063,Cn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1,0,0.24781749,15510 -67068,CCN(CC)c1nc(-c2ccccc2)nc2c1sc(=S)n2CC,0,0.73902017,1603 -67069,O=c1c2c(nc3n1CCS3)c1cc(F)ccc1n2Cc1cc(=O)n2cc(Cl)ccc2n1,0,0.37583753,9744 -67070,Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)n1,0,0.29107228,13190 -67071,O=C(CCc1ccccc1)NCCc1cccs1,0,0.14852987,22466 -67074,Cc1c(NC(=O)CCC2CCCCC2)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.080253825,27533 -67088,COCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N,0,0.4251174,8073 -67104,C[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1,0,0.16353573,21325 -67105,COc1ccc(CCC(=O)N/N=C\c2cccs2)cc1,0,0.31436273,12189 -67106,CN(C)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1,0,0.54707247,5081 -67111,COc1ccc(C(=O)OCC[N+]2(C)CCCCC2)cc1,0,0.18710211,19507 -67113,S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.29802442,12886 -67116,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1,0,0.22359543,17005 -67123,CCC1NC(=S)NC(C)=C1C(=O)c1ccccc1,0,0.27652112,13915 -67127,O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O,0,0.32697514,11607 -67129,Cn1cc(CNCCCn2ncc3ccccc32)c(-c2ccccc2F)n1,0,0.6366393,3259 -67130,C=CCc1cc(Cl)ccc1OCCNCCN1CCOCC1,0,0.097656645,26377 -67133,Cc1cc(N2CCN(Cc3cn(C)nc3-c3ccccc3F)CC2)cc(C)n1,1,0.4840155,6534 -67134,Cc1ccc(-n2cccn2)c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)c1,0,0.15150303,22231 -67137,O=C(Nc1ccc2cn[nH]c2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1982253,18711 -67142,Cn1c(N)c(-c2nc3cccnc3n2C)sc1=S,0,0.49004513,6399 -67165,Fc1ccc2nc(C3CCN(Cc4nc(CC5CC5)no4)CC3)[nH]c2c1,0,0.33068255,11451 -67169,Cc1ccc(OCCn2c3ccccc3n3nc(C)c(=O)nc23)cc1,0,0.48042688,6622 -67175,O=C(NCc1ccccn1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.43807998,7690 -67207,Clc1ccc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)cc1,0,0.84691745,408 -67209,COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1OCC#N,0,0.44996083,7368 -67212,COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC,0,0.15982156,21587 -67218,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1,0,0.4468245,7465 -67224,Cc1cc(C(=O)N2CCOCC2)c(C)o1,0,0.06842715,28147 -67237,O=C(NN1CCCCC1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.4816286,6598 -67238,CCn1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)cn1,0,0.10472052,25829 -67239,CN(CCN1CCOCC1)Cc1nc(-c2cccs2)no1,0,0.1452735,22736 -67240,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2ncc3ccccc32)o1,0,0.047007497,28915 -67244,CC1=C(CCN2CCN(C3CCCC3)C(CCO)C2)C(C)(C)CCC1,0,0.13871051,23263 -67246,COc1ccccc1C(=O)C1CCCN(C(=O)c2cn3cc(Cl)ccc3n2)C1,0,0.22799394,16752 -67254,Cc1ccc(OCCCCNC2CCCCC2)c(C)c1,0,0.32944736,11495 -67255,COc1ccc(CN2CCN(CCCCOc3ccc(Cl)cc3)CC2)c(OC)c1OC,0,0.7131901,2029 -67259,COc1cccc(C(=O)NC(c2ccccc2)C2CCCC2)c1,0,0.23492631,16314 -67266,O=C(CCc1ccccc1)NCC1OCCc2ccccc21,0,0.23046531,16581 -67282,O=C(NCCOc1ccc2ccccc2c1)c1cncc(Br)c1,0,0.4130453,8441 -67283,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCc2ccccc21,0,0.14264038,22969 -67284,O=C(NCc1cccnc1)C(=O)Nc1nc2ccccc2s1,0,0.24160439,15892 -67291,O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.20068572,18551 -67298,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.3881354,9298 -67316,Cc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.13823728,23301 -67320,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,0,0.22141686,17144 -67344,Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1,0,0.29584363,12982 -67345,O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.4743415,6767 -67348,O=C1N=C(N2CCOCC2)S/C1=C\c1cccnc1,0,0.28836825,13321 -67362,O=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1,0,0.3228567,11796 -67386,Cc1cc(C(=O)NC(C)C2CCCO2)no1,0,0.13960376,23197 -67400,O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1,0,0.3765319,9707 -67417,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,0,0.552306,4968 -67421,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccn3)c2)CC1,0,0.15014824,22318 -67427,S=C(NCCc1ccccc1)NC1CCC(NC(=S)NCCc2ccccc2)CC1,0,0.38027072,9561 -67429,CC1(C)CC(Cc2nc(=S)[nH][nH]2)C(=O)O1,0,0.19925815,18643 -67430,O=C1N/C(=N/O)S/C1=C/c1cccnc1,0,0.57440996,4506 -67433,CC1(C)CC(NC(=O)c2ccccn2)CC(C)(C)N1O,0,0.27681333,13896 -67439,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1,0,0.41256824,8451 -67447,O=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1,0,0.46297693,7045 -67459,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(=O)NC1CCCCC1,0,0.2890004,13293 -67464,CC1CN(CC(O)COCc2ccc3c(c2)OCO3)CC(C)O1,0,0.17039756,20762 -67468,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1,0,0.3439237,10914 -67470,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4cccnc34)C2)o1,0,0.32907578,11515 -67471,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCCC1c1nccs1,0,0.2823489,13615 -67472,CC(c1ccncn1)N(C)Cc1nc(Cc2ccccc2F)no1,0,0.21463731,17580 -67473,CCn1ccnc1[C@@H]1C[C@H]2CN(c3ccccc3OC)C(=O)[C@]23CCCN13,0,0.2231807,17030 -67478,c1cnc(-c2noc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)n2)cn1,0,0.14568283,22702 -67482,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,0,0.5012224,6161 -67483,CN(CCCC1CCCC1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.16456577,21243 -67484,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCOc2ccccc2)o1,0,0.09642352,26453 -67485,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.11205295,25276 -67492,OCCC1CN(Cc2nc(-c3ccccc3)cs2)CCN1C1CCCC1,0,0.19137949,19195 -67493,c1ccc(Cn2cc(CN3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1,0,0.4507802,7348 -67495,CN(Cc1cccnc1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.6030843,3929 -67497,Cc1ccc(CN2CCN(Cc3cnc(N4CCOCC4)s3)CC2CCO)o1,0,0.2691879,14291 -67498,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.04028091,29066 -67499,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1cccnc1,0,0.042407423,29024 -67500,COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cn1,1,0.42343482,8124 -67503,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CCCO2)CC1,0,0.13809341,23314 -67505,CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)CC1COCCO1,0,0.2057711,18202 -67506,Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)[nH]n1,0,0.5064663,6036 -67507,COc1ccc2cc(-c3[nH]ncc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1,0,0.4880965,6453 -67510,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cncs2)CC1,0,0.095304586,26539 -67514,CN(Cc1cn[nH]c1-c1cc2ccccc2o1)CC1CCOCC1,0,0.4368721,7721 -67517,CN(C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)C1CCCCC1,0,0.042404518,29025 -67518,Cc1cccn2c(CN3CCNC(=O)CC3)c(C(=O)N(C)CCc3ccccc3)nc12,0,0.26070967,14756 -67519,O=C(CCC1CCCN(C(=O)c2ccsc2)C1)NCc1ccc(F)c(F)c1,0,0.049123324,28874 -67520,O=C(CCC1CCCN(C(=O)COc2ccccc2)C1)N1CCN(c2ccccn2)CC1,0,0.07288729,27937 -67529,COc1ccccc1C(=O)C1CCCN(C(=O)C2CCCC2)C1,0,0.09208447,26752 -67531,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCc1cccc(-n2cccn2)c1,0,0.11713018,24886 -67548,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1Cc1ccccc1,0,0.42405722,8102 -67549,Cc1ccc(C2(c3noc(CN(C)Cc4ccccn4)n3)CCCC2)cc1,0,0.2816362,13663 -67553,CC(=O)N1CCCN(Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1,0,0.07557811,27794 -67555,CCC(=O)C1CCCN(C(=O)c2ccc(OC3CCN(C(=O)c4cccnc4)CC3)cc2)C1,0,0.079915375,27551 -67558,CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCC2)CC1,0,0.19726335,18784 -67560,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.07527305,27804 -67562,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1,0,0.12263962,24483 -67563,CCNC(=O)N1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1,0,0.1601887,21565 -67570,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCc2cccnc2)C1,0,0.09652026,26444 -67575,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1,0,0.090394825,26863 -67582,O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.4561387,7219 -67583,O=C(CCc1nnc(CCCCc2ccccc2)o1)NC1CCCC1,0,0.18080378,19975 -67588,COc1ccc2cc(C(=O)C3CCCN(C(=O)Cc4c(C)noc4C)C3)ccc2c1,0,0.3183838,11996 -67592,Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O,1,0.53454727,5365 -67593,O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCCCCC1,0,0.087282404,27069 -67597,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)n[nH]1,0,0.06357179,28376 -67600,O=C(CCc1nnc(-c2ccccc2)o1)NCC1CCN(C2CCCC2)CC1,0,0.10507613,25800 -67602,S=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1,0,0.21495508,17563 -67603,OCC1(CCc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1,0,0.4571496,7198 -67613,O=c1[nH]c(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,0,0.3654766,10104 -67620,O=C(CSc1ccccc1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.0793907,27578 -67621,O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.030238032,29196 -67630,Cc1ccccc1-n1cc(CNC(=O)CC2C(=O)NCCN2C/C=C/c2ccccc2)cn1,0,0.15284275,22125 -67632,CN(Cc1nc(-c2cnccn2)no1)CC1(c2ccccc2)CC1(C)C,0,0.1257304,24222 -67635,CCN1CCCC1CNC(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.14874057,22450 -67639,CCn1nc(C)c(CNC(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)c1C,0,0.12417989,24352 -67641,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCO1,0,0.08262427,27361 -67642,CC(CCCC(C)(C)O)NCc1cn[nH]c1-c1ccc2c(c1)OCO2,0,0.3969322,8975 -67643,Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCc2cccnc2)o1,0,0.5863663,4266 -67647,COc1cccc(CNC(=O)CCC2CCCN(C(=O)C3CCOCC3)C2)c1,0,0.078636564,27628 -67651,Cc1cccn2c(CN(C)C3CCOC3)c(C(=O)N3CCCCC3)nc12,0,0.09363303,26657 -67656,CN(Cc1cccc2ncccc12)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.15463437,21993 -67657,Cc1n[nH]c(C)c1CCNCc1ccc(OCC(O)CN2CCCCC2)cc1,0,0.41255695,8454 -67659,CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2C2CCCCC2)[nH]n1,1,0.21813375,17349 -67660,Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.116182655,24953 -67664,CN(CCc1cn[nH]c1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.12273982,24472 -67672,OCCC1CN(Cc2cccn2-c2ccccn2)CCN1C1CCCC1,0,0.08058168,27504 -67673,CN(Cc1ccc(F)cc1)C(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1,0,0.28618884,13421 -67674,Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.27486774,13997 -67676,Cc1oc(-c2cccs2)nc1CN1CCC(c2ccccc2)CC1,0,0.29669997,12939 -67679,Cc1ccsc1C(=O)C1CCCN(Cc2cc3ccccc3o2)C1,0,0.35324556,10568 -67681,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1C1CCCC1,0,0.111465946,25316 -67684,O=C(c1ccco1)N1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)CC1,0,0.10800407,25600 -67685,OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc3c(c2)CCO3)CC1,0,0.37420496,9810 -67686,OCCC1CN(Cc2cccnc2)CCN1CCc1ccccc1,0,0.2331426,16414 -67702,N#CCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(-c3ccccc3)cc2)n1,1,0.55136234,4986 -67705,O=C(c1ccc2c(c1)OCO2)C1CCCN(CC2CCCCC2)C1,0,0.16807474,20935 -67712,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(OCc2ccccc2)cc1,0,0.19989571,18608 -67719,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H]1CO,0,0.25768954,14926 -67720,CCCCc1ncc(CN2CCC(CC3CCCCO3)(C(=O)OCC)CC2)[nH]1,0,0.20900717,17961 -67721,O=C(CCC1CCCN(Cc2ccncc2)C1)NCc1ccc(F)c(F)c1,0,0.07722197,27704 -67724,c1ccc(Cn2cc(CN3CCCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1,0,0.45555678,7231 -67730,Cc1nc2nc(C)c(CCC(=O)NC3CCCCC3)c(C)n2n1,0,0.111369155,25328 -67731,Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)nn1C,0,0.61685675,3664 -67737,CC(C)NC(=O)C1CCN(C2CCN(Cc3nc(C(C)C)cs3)CC2)CC1,0,0.18952733,19338 -67742,Cn1cc(CN2CCC(C(=O)N3CCCCC3)CC2)c(-c2ccccc2F)n1,0,0.11956829,24678 -67743,CSc1ncc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cn1,0,0.12319375,24433 -67751,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)[nH]2)CC1,0,0.15732588,21787 -67757,O=C(O)CCc1nn2c3ccccc3nc2n(Cc2ccccc2)c1=O,0,0.21613303,17487 -67760,O=C(Nc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCO2,0,0.45702907,7204 -67766,COc1ccc2cc(C(=O)C3CCCN(C(=O)/C=C/c4ccccn4)C3)ccc2c1,0,0.7003482,2215 -67767,Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1,0,0.28850734,13316 -67772,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2c3c(nn2C)CCCC3)C1,0,0.055313516,28687 -67773,O=C1CN(c2nc3nonc3nc2N2CCCCC2)CCN1,0,0.2624636,14665 -67779,COCc1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)o1,0,0.224853,16943 -67781,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.082167834,27392 -67782,CCc1nc(C)ccc1OCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.4093147,8559 -67783,CCCN1CCC(NC(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)CC1,0,0.12725477,24119 -67785,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnn(CC)c2)CC1,0,0.14514677,22746 -67786,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NC(c1cccnc1)C(F)(F)F,0,0.18804605,19442 -67787,Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.226668,16833 -67789,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F,0,0.18580635,19611 -67807,COCCNc1nc2nonc2nc1N1CCCC1c1nccs1,0,0.26363483,14600 -67808,CCN1CCN(CC(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1,0,0.13178681,23784 -67812,CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCN(C(C)=O)CC2)CC1,0,0.08085844,27490 -67813,COc1cccc(CC2(CO)CCCN(Cc3[nH]c4ccc(C)cc4c3C)C2)c1,1,0.77151763,1181 -67818,CC(C)CCN1CCN(C/C=C/c2ccco2)CC1CCO,0,0.12077558,24598 -67819,Cc1cccn2c(CN(C)CC3CCCCO3)c(C(=O)N3CCCCC3)nc12,0,0.09634275,26461 -67820,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1,0,0.049908362,28855 -67821,Cc1cccn2c(CN3CCSCC3)c(C(=O)N3CCOCC3)nc12,0,0.05302427,28771 -67829,O=C(NNc1nc(=O)c2cccnc2s1)c1ccccc1O,0,0.60312694,3927 -67839,CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC(=O)O,0,0.56816316,4632 -67843,O=c1[nH]c(SCCOc2cccc3ccccc23)nc2ccccc12,0,0.7424858,1561 -67845,O=C(CN1CCOCC1)N1CCCc2ccccc21,0,0.18704079,19513 -67849,Cn1nccc1C(=O)Oc1cccc(/C=N/NC(=O)c2ccccc2O)c1,0,0.44261867,7583 -67862,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1,0,0.1820243,19875 -67870,O=c1[nH]c(/C=C2\C=Nc3ccccc32)c(O)n1Cc1ccccc1F,0,0.7458225,1504 -67882,Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,0,0.68376666,2483 -67885,O=C(NC(=S)NCCC1=CCCCC1)c1cccnc1,0,0.20086592,18534 -67901,CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCCO3,0,0.5594425,4829 -67904,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccccn3)cc2)cc1,0,0.14919053,22407 -67915,Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1,0,0.1650795,21200 -67942,O=C(N1CCCC1)C12CC3CC(C1)CC(C(=O)N1CCCC1)(C3)C2,0,0.103353225,25931 -67945,O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.27282673,14093 -67949,N/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.26666415,14444 -67964,O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12,0,0.30603933,12542 -67972,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)s1,0,0.3311505,11421 -67978,O=C(NCCc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.1891334,19362 -67991,CS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1,0,0.14287043,22949 -68002,O=C(CSc1nnnn1C1CCCC1)N1CCOCC1,0,0.032324236,29177 -68006,CCOC(=O)Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)s1,0,0.3940853,9071 -68023,N=c1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.50931245,5962 -68038,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)s1,0,0.4095341,8549 -68053,O=C(Cc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.1535729,22056 -68056,Cc1ccc(-n2c(=O)[nH]c3ncccc3c2=O)cc1,0,0.2811619,13684 -68060,CC(C)(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NS(=O)(=O)c1ccccc1,0,0.47813168,6670 -68072,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cncc(Br)c1,0,0.24143694,15901 -68082,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CCCCC1,0,0.14476031,22783 -68084,O=C(c1cn(Cc2ccccc2)c2ccccc12)C1CC1,0,0.34117723,11019 -68092,CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1,0,0.68841255,2394 -68095,Nc1[nH][nH]c(=O)c1N=Nc1ccc2c(c1)OCO2,0,0.37064022,9933 -68105,Oc1[nH]c2ccccc2c1N=Nc1nncc2ccccc12,0,0.666566,2762 -68109,N#CCC(=O)N/N=C/c1ccc(SCC(=O)Nc2ccccc2)o1,0,0.300424,12778 -68112,Nc1nn2c(-c3ccccc3)cc(=O)[nH]c2c1N=Nc1ccc(O)cc1,0,0.74226725,1564 -68116,Cc1cccc(C)c1NC(=O)C1(N(C(=O)c2ccccn2)c2ccc(O)cc2)CCCCC1,0,0.38706625,9338 -68120,O=C(O)CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1,0,0.4463165,7482 -68125,O=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1,0,0.054229926,28724 -68139,CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.35665724,10456 -68140,O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15302095,22104 -68149,COc1cccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c1O,0,0.4942611,6323 -68174,Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2785084,13798 -68175,Nc1nonc1OCCCCOc1nonc1N,0,0.25873256,14864 -68176,Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2,0,0.32041863,11910 -68177,O=c1c(-c2ccccc2)c(O)cc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.407763,8628 -68181,Cn1nnc(C(O)CNCc2ccc(Cl)cc2)n1,0,0.16621813,21107 -68182,COc1cc(CNCc2cccnc2)ccc1OCC(=O)NC1CCCCC1,0,0.18740623,19484 -68185,O=c1c(Cl)c(NC2CC2)cnn1-c1ccccc1,0,0.30638254,12527 -68186,c1ccc2c(N3CCCCC3)nc(N3CCOCC3)nc2c1,0,0.40190664,8801 -68220,CCOc1ccc(N/C(N)=N/c2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1,0,0.5179893,5740 -68231,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,0,0.37782046,9653 -68232,O=c1[nH]c(/C=C\c2cccs2)nc(O)c1[N+](=O)[O-],0,0.7053436,2135 -68250,CCc1nnc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)s1,0,0.12545021,24247 -68254,O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O,0,0.31145617,12313 -68260,O=C(c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc21,0,0.36167106,10247 -68261,CC1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccco3)c2)CC1,0,0.08584436,27163 -68279,N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2,0,0.623,3543 -68285,Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1,1,0.727225,1797 -68288,COc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.21563281,17517 -68294,CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1,0,0.28849828,13317 -68302,O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccco1,0,0.175512,20349 -68305,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cccc4cccnc34)cc12,0,0.65545654,2942 -68315,O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1cccc3ccccc13)C2=O,0,0.6544573,2952 -68320,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1cccs1,0,0.2534593,15160 -68323,CCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nc3ccccc3n2C)c(O)cc1O,0,0.539777,5244 -68324,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nccs1,0,0.22198237,17101 -68333,Oc1ccc(Cn2ccnc2)c2cccnc12,0,0.34270617,10963 -68340,CCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.18369614,19761 -68345,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)C1C2CCCCC21,0,0.12431431,24333 -68348,O=C(Nc1cccc(NC(=O)C2CCCO2)c1)c1ccco1,0,0.19056344,19255 -68350,O=C(NC1CCCC1)C(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1cccs1,0,0.119218245,24701 -68352,CCN(Cc1ccccc1)Cc1nnnn1Cc1ccccc1,0,0.46022654,7104 -68363,CCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.42907917,7956 -68367,CC1=CC(C)C(C(=O)O)C(C(=O)N2CCN(C)CC2)C1,0,0.091170564,26809 -68384,O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1,0,0.31253192,12269 -68392,O=C(N/N=C/c1ccc2cccnc2c1)c1ccco1,0,0.62187237,3564 -68393,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1,0,0.84810054,396 -68398,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.19823201,18710 -68415,OC1(C#CCN2CCOCC2)CCCCC1,0,0.16277766,21374 -68424,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2,0,0.07933353,27583 -68429,O=C(Nc1nnc(Cc2ccccc2)s1)c1cnccn1,0,0.25968456,14820 -68432,O=C1CC(N2CCN(c3ncccn3)CC2)C(=O)N1CCc1ccccc1,0,0.14168905,23045 -68434,O=C(CCSc1ccccc1)NC1CCCCCC1,0,0.17364456,20507 -68437,Clc1ccc(Nc2nc3cccnc3s2)cc1,0,0.6348663,3288 -68440,O=c1[nH]c(=O)c2nc3c4ccccc4c4ccccc4c3nc2[nH]1,1,0.6248412,3512 -68443,CC(=O)Nc1ccc(-c2csc(NC=C3C(=O)OC(C)(C)OC3=O)n2)cc1,0,0.5708914,4584 -68469,CN(/C=C/c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)c1ccccc1,0,0.59930784,4007 -68470,C/C(=N\NC(=O)c1cc(C(C)(C)C)[nH]n1)C12CC3CC(CC(C3)C1)C2,0,0.3206864,11902 -68474,CCn1c2ccccc2c2cc(NC(=O)C(=O)NCC3CCCO3)ccc21,0,0.43493298,7777 -68480,Nc1ccnn1Cc1ccncc1,0,0.17999026,20034 -68509,O=C(CSc1nnnn1C1CCCC1)NCc1cccs1,0,0.10223908,26023 -68517,COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1cccnc1)=N2,0,0.45834514,7166 -68520,CS(=O)(=O)N(CC(=O)NN=C1CCCCCC1)c1ccc(Oc2ccccc2)cc1,0,0.19013095,19290 -68522,COc1ccc(N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.38035312,9558 -68530,Cc1nnc(SCc2cc(=O)[nH]c(=S)[nH]2)s1,0,0.13688345,23407 -68551,Cc1cc(-c2nnc(SCC(=O)Nc3ccccn3)o2)no1,0,0.102319926,26018 -68552,CSc1nsc(SCC(=O)N2CCCCC2)n1,0,0.07662904,27729 -68561,COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C/N(C)C,0,0.47544062,6740 -68565,O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1,0,0.44929543,7394 -68569,O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.26235834,14670 -68579,Cc1ccc(CNc2ncc(-c3ccccc3)n2C)o1,0,0.37728286,9684 -68588,Cn1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)n1,0,0.09328255,26681 -68599,CC1(C)Cc2cccc(OCC(=O)NCCOc3ccccc3)c2O1,0,0.0899497,26895 -68601,Cc1cc(C)nc(N2N=C(CSc3ccc(Cl)cc3)CC2=O)n1,0,0.5892867,4201 -68613,COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1,0,0.7708433,1187 -68617,COc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1,0,0.6802347,2530 -68632,CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)C12,0,0.11009952,25425 -68652,S=C(NCCCN1CCOCC1)NC1CCCC1,0,0.19411013,18991 -68661,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.24669974,15560 -68671,Cc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.32561937,11662 -68673,CC1(C)CC(=O)C(C2c3ccccc3S(=O)(=O)c3ccccc32)C(=O)C1,0,0.33423445,11313 -68674,O=C1CC(NNc2ccccc2)C(=O)N1c1ccc(N2CCCCC2)cc1,0,0.3873098,9333 -68676,COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1,0,0.69830495,2241 -68680,CCOc1ccccc1OCCOCCN1CCN(Cc2ccccc2)CC1,0,0.42167115,8173 -68685,CC1=CS(=O)(=O)CC1SC1=NC(C)=N[NH2+]1,0,0.2291463,16670 -68692,Cc1ccc(SCc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.21590322,17499 -68718,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14585932,22686 -68733,CN1C(C(=O)c2ccccc2)=C(N)c2ccccc2S1(=O)=O,0,0.3852091,9401 -68751,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12,0,0.29033485,13226 -68765,Cc1c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.3046436,12597 -68768,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCC(C)CC2)CCCC1,0,0.38062057,9549 -68771,O=C(Cc1ccccc1)NCC(=O)OC(c1ccccc1)c1ccccc1,0,0.31123602,12317 -68774,COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O,0,0.7132634,2027 -68775,CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.10586695,25744 -68782,O=C1CCC(=O)N1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.27167863,14146 -68794,Cc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)o1,0,0.42891836,7967 -68801,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)o1,0,0.23022714,16592 -68806,CCc1ccc(N/C(N)=N/c2nc(CSc3ncccn3)cc(=O)[nH]2)cc1,0,0.38490224,9416 -68810,Cc1cc(C)nc(SCC(=O)Nc2ccnc3ccccc23)n1,0,0.2626873,14652 -68815,O=C(CSc1nnc2ccccn12)NCc1ccc2c(c1)OCO2,0,0.07745874,27685 -68821,O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCCC1,0,0.61399174,3720 -68822,CN1CCc2c(n(CC(O)CNCc3ccccc3)c3ccccc23)C1=O,0,0.5904614,4172 -68832,CC1(C)CC(NC(=O)CSc2ccccc2)CC(C)(C)N1,0,0.14222988,23005 -68857,Cc1ccc(N/C(N)=N/c2nc(CSc3ccccn3)cc(=O)[nH]2)c(C)c1,0,0.5397002,5247 -68869,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1,0,0.79530257,902 -68871,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccnc1)c1cccs1,0,0.4317816,7871 -68872,S=C(Nc1ccccc1Cl)NC1CCC(NC(=S)Nc2ccccc2Cl)CC1,0,0.42196667,8160 -68874,O=C(c1ccccc1SCc1ccccc1)N1CCCCCC1,0,0.16963889,20816 -68882,O=c1[nH]c2ccccc2n1CCCN1CCCCC1,0,0.17453253,20439 -68900,S=C(NCc1cccnc1)Nc1ccc(Oc2ccccc2)cc1,0,0.29129708,13184 -68902,COc1ccc(OC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.10923578,25507 -68904,CN1CCN(NC(=S)NC2CCCC2)CC1,0,0.26394847,14577 -68905,COc1ccccc1NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.5225768,5620 -68913,O=C(NC(=S)N(CC1CCC1)CC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.14145765,23057 -68918,CCN1CC(CN(C)Cc2nc(-c3ccc(Cl)cc3)no2)CC1=O,0,0.13749455,23353 -68920,C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S,0,0.85425603,344 -68922,CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C12,0,0.10970538,25461 -68927,O=C(CCc1ccccc1)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.10058339,26155 -68933,CN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1,0,0.13166252,23797 -68940,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(N4C(=O)CC(N5CCCC(C(=O)OCC)C5)C4=O)cc3)C2=O)C1,0,0.08132977,27451 -68941,S=C(NCc1ccncc1)NC1CCCCC1,0,0.174087,20479 -68944,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(C(=O)c3ccco3)CC2)n(C)c1=O,0,0.084944285,27224 -68978,O=C(NCC1CCCO1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.19570524,18889 -68998,c1ccc(-c2ccccc2OCCOCCN2CCNCC2)cc1,0,0.4016862,8810 -69013,Cc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1,0,0.56227565,4745 -69014,Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O,0,0.07547655,27799 -69015,O=C1NN=C(CSc2n[nH]c(=S)s2)CS1,0,0.19585988,18875 -69017,Cc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c(C)c2)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.33486223,11286 -69021,CCOC(=O)c1sc(N2N=C(C)C(N=Nc3cccc(C)c3)C2=O)nc1C,0,0.46617043,6952 -69028,N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C12C(=O)Nc1ccccc12,0,0.25702578,14960 -69037,O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1,0,0.30351645,12645 -69039,O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2,0,0.3431864,10949 -69042,O=C(N/N=C/c1cccnc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.45130897,7335 -69043,COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.56825125,4630 -69052,Cc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20239194,18431 -69063,Cc1ccc(S(=O)(=O)NNC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1,0,0.28973198,13258 -69065,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nn1,0,0.17770137,20193 -69066,O=C(O)C1CSC(c2ccco2)N1,0,0.18622135,19574 -69069,Cc1occc1C(=O)NNC(=O)c1ccc(Br)o1,0,0.094276495,26613 -69094,Cn1c(=O)c(NC2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2,1,0.63822293,3235 -69096,O=C(Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=O)N1CCOCC1,0,0.43807167,7691 -69098,O=c1oc2ccccc2c(Nc2cccc3cccnc23)c1[N+](=O)[O-],0,0.7492178,1466 -69100,On1nnc2c3ccccc3c3ccccc3c21,0,0.51977986,5691 -69101,CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21,0,0.4279812,8004 -69115,O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.5200233,5682 -69119,O=C(N/N=C/c1ccco1)c1ccc(C(=O)N/N=C/c2ccco2)o1,0,0.49843445,6221 -69120,O=c1[nH]c(=O)c2nc(-c3ccc(Cl)cc3)cnc2[nH]1,0,0.38635752,9372 -69121,OC[C@@H](O)C1OC2NC(=S)OC2C1O,0,0.30672818,12505 -69122,COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1O,0,0.72054666,1889 -69125,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccs1,0,0.1836914,19763 -69127,N=C1S/C(=C\c2ccco2)C(=O)N1c1ccc2c(c1)OCO2,0,0.78524137,1032 -69132,O=C(N/N=C/c1ccccc1OC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1,1,0.51485217,5825 -69135,COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1,0,0.25582525,15030 -69136,Nc1ccc(NC2C[C@@H](C(=O)O)NC2=O)cc1,0,0.15634468,21865 -69144,O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.2581369,14893 -69146,COc1ccc(NC(=S)Nc2ccc3snnc3c2)cc1,0,0.2344338,16344 -69150,COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1,0,0.49019912,6395 -69152,CN1CN(c2cccc([N+](=O)[O-])c2)CN=C1N[N+](=O)[O-],0,0.21753913,17392 -69158,C[n+]1cc(C(=O)N2CCCCC2)ccc1/C=C/c1c[nH]c2ccccc12,0,0.42898887,7963 -69197,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.73435026,1691 -69225,CN1CCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1,0,0.19204558,19138 -69227,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1,0,0.30435896,12609 -69229,CN(c1ccccc1C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.16392325,21301 -69236,O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1cccs1,0,0.14561659,22706 -69253,CCCN1CCN(c2ncnc3scc(C4COc5ccccc5O4)c23)CC1,0,0.6105597,3773 -69255,O=C(NCC1CCCO1)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O,1,0.08804971,27017 -69279,O=C1C2C3C=CC(C2C(=O)N1c1nccs1)C1C(=O)N(c2nccs2)C(=O)C31,0,0.16570513,21142 -69280,CCc1nc(-c2ccccc2)c2ccccn12,0,0.55944645,4828 -69283,O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.23210174,16482 -69296,O=C(/C=C/c1ccnc2ccccc12)c1cccs1,1,0.9206063,46 -69299,Cn1cccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.26324263,14624 -69300,Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1N1CCOCC1,0,0.4431156,7563 -69303,COc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1OC,0,0.037406586,29106 -69309,O=C(CCCn1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O)NCC1CCCO1,0,0.096920356,26421 -69312,CCOC(=O)C1CCCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(C(=O)OC)ccc4c3=O)cc2)C1,1,0.11328085,25181 -69315,Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1,0,0.71034163,2066 -69320,N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1,0,0.24786529,15506 -69346,Cn1c(O)c(C=NC2CCCCCC2)c(=O)[nH]c1=S,0,0.28290898,13582 -69355,O=C(NCC1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.30998328,12373 -69358,O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)NCC1CCCO1,0,0.15936254,21627 -69359,O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccn2)CC1,0,0.20704693,18107 -69365,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,0,0.1586702,21678 -69367,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCCCCC1,0,0.12612364,24194 -69368,COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1OC,0,0.12989639,23925 -69373,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)ncn1,0,0.31533763,12146 -69376,Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.13482927,23565 -69388,Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2,1,0.54263383,5181 -69403,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccccn1,0,0.11782087,24813 -69404,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CC1,0,0.10830118,25575 -69405,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCCC1,0,0.07924055,27589 -69413,O=C(NNC(=O)C1CCC(C(=O)NNC(=O)c2cccs2)CC1)c1cccs1,0,0.12833276,24049 -69426,Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12,0,0.26845005,14336 -69430,O=C(CCC1CCCN(C2C3CC4CC(C3)CC2C4)C1)NCc1ccc(F)c(F)c1,0,0.09591187,26490 -69434,S=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.2675191,14396 -69435,S=C(NCCc1ccccc1)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.32563227,11661 -69448,O=c1cc(CN2CCN(c3ccccn3)CC2)nc2sccn12,0,0.18242545,19844 -69463,O=C(Nc1cccnc1)c1sc2cccc(F)c2c1Cl,0,0.6499215,3020 -69471,O=C(CSc1nc(-c2ccccc2)ns1)N1CCOCC1,0,0.07399312,27875 -69475,CCSc1nnc(NC(=O)CSC2=NCCS2)s1,0,0.21708669,17419 -69476,Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1,0,0.541613,5200 -69477,COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN=C3c3ccccc3)c(=O)oc12,0,0.3963076,8994 -69494,Cc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)o1,0,0.29070288,13212 -69514,COc1ccccc1Cn1c(SCC#N)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O,0,0.31464982,12172 -69550,CCOC(=O)N1CCC(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1,0,0.14410587,22829 -69552,COC(=O)c1sccc1NC(=O)CSCCc1ccccn1,0,0.12326871,24428 -69553,CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1,0,0.5088225,5977 -69576,O=C(NCCCN1CCOCC1)c1cccnc1SCc1ccccc1Cl,0,0.22273935,17059 -69577,O=C(NCCN1CCOCC1)c1cccnc1SCc1ccccc1Cl,0,0.21188045,17766 -69590,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.19065975,19242 -69605,O=C(NC(=S)NCc1ccncc1)c1ccccc1,0,0.12853488,24043 -69607,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09082255,26837 -69617,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1cnc[nH]1,0,0.14895752,22426 -69618,CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1cnc[nH]1,0,0.14895752,22427 -69619,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cnc[nH]1,0,0.14394484,22847 -69624,COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC,1,0.57154006,4570 -69628,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3,0,0.3992018,8891 -69655,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccncc1,0,0.2108151,17825 -69657,O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1,0,0.29859972,12858 -69674,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCSCC2)cc1C,0,0.056184262,28656 -69681,COc1ccc(CCNC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.07965151,27565 -69685,Cc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1,1,0.14726019,22572 -69689,COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.2557543,15032 -69690,O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.24296124,15793 -69693,Nc1nc(SCC(=O)c2cc3ccccc3o2)n[nH]1,0,0.27724674,13874 -69696,CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cccs1,0,0.143129,22924 -69701,O=C(N/N=C/c1ccco1)c1cc(=O)[nH]c2ccccc12,0,0.42586887,8055 -69708,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCC2CCCO2)n1,0,0.24674565,15557 -69709,CCOc1ccc(Oc2nc(N(CC)CC)nc(N3CCOCC3)n2)nn1,0,0.22887711,16689 -69712,CC(=O)N1CCN(Cc2nc3cc(NC(=O)NC4CCCCC4)ccc3n2C)CC1,0,0.12849674,24044 -69715,CC1=N/C(=C/c2ccco2)C(=O)O1,0,0.42706618,8028 -69717,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCO1,0,0.20660855,18146 -69720,CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C,0,0.41428646,8393 -69731,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2290533,16678 -69732,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21664563,17452 -69733,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20239697,18429 -69734,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19286317,19082 -69737,Oc1c(Br)cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c1Br,1,0.85268366,357 -69750,O=C(OCc1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.36144254,10253 -69757,COc1ccc(N=C2NC(=O)/C(=C\C=C\c3ccccc3)S2)cc1,0,0.91065174,75 -69759,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)n1,0,0.4020915,8792 -69760,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,0,0.20980306,17893 -69761,CCCC(NC(=O)c1c(C)noc1C)C12CC3CC(CC(C3)C1)C2,0,0.37957636,9591 -69764,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1C,0,0.2055408,18222 -69765,O=C(O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(OC2CCCC2)cc1,0,0.40074915,8841 -69766,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccccc1,0,0.12560518,24236 -69790,O=C(CN1CCN(Cc2ccccc2)CC1)NCCNc1ccc([N+](=O)[O-])cn1,0,0.14695826,22597 -69797,CN1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1,0,0.14907165,22416 -69801,CN1C(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2C1=O,0,0.16032822,21559 -69803,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccco1,0,0.17089571,20728 -69817,Cc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)o1,0,0.19274963,19092 -69821,O=C(Nc1nnc(-c2ccncc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.10678084,25682 -69828,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N(CCc1ccncc1)C(C)C)C(=O)CO2,0,0.14031844,23138 -69829,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCCC5)CC4)cc3c(C(=O)O)c2C1,0,0.106731184,25686 -69830,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)cc13)CCCC2,0,0.1314834,23809 -69834,O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)N1CCCC1,0,0.06588605,28275 -69835,COc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4nc3C)C2)cc1OC,0,0.34859318,10749 -69836,COc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)NCC2CCCO2)c1OC,0,0.18256184,19836 -69843,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CS1,0,0.64755243,3067 -69851,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.060850002,28489 -69857,O=C(Nc1nnc(C2=COCCO2)o1)C1CCCCC1,0,0.15261407,22146 -69866,CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)Cc1ccccc1,0,0.49157387,6374 -69870,Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1,1,0.7874768,1003 -69877,O=C(O)c1ccccc1CSc1nc2ccccc2n1Cc1ccccc1C(=O)O,0,0.62550324,3497 -69883,S=C(Nc1ccc2nsnc2c1)N1CCCCCC1,0,0.24798478,15497 -69888,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1,0,0.42811188,8000 -69891,CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.17477705,20411 -69911,CC1=C(c2ccccc2)[N+](=O)C2(CCCCC2)N1[O-],0,0.1997086,18619 -69918,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.2753379,13970 -69921,O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.22117399,17155 -69923,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.09223747,26745 -69931,O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.31619278,12107 -69936,CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1,0,0.42219812,8154 -69943,COc1ccc(N2C(=O)C(Cl)=C(Oc3cccc(OC)c3)C2=O)cc1,0,0.5901892,4178 -69957,COc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1,0,0.82346886,615 -69959,O=C(NN1CCCCC1)c1cccc2ccccc12,0,0.26711786,14421 -69962,c1cc(Nc2ncnc3sc4c(c23)CCC4)ccn1,0,0.42835948,7989 -69963,O=C1c2cccc3cccc(c23)C(=O)N1CCCc1n[nH]c(=S)n1-c1ccccc1,0,0.4780333,6672 -69970,Cc1nc2ccccc2c(=O)n1N(c1ccccc1)c1ccccc1,0,0.59865326,4021 -69972,CC(C)(C)C1CCC(OCC(O)CN2CCCC2)CC1,0,0.38969517,9241 -69973,C(=N/Nc1nc2ccccc2[nH]1)\c1ccccn1,0,0.5864684,4263 -69980,O=C(CSc1nnc(-c2ccncc2)o1)NC1CCCCC1,0,0.08229382,27382 -69982,Cc1cc(C)n(CCN(C)c2nc3nonc3nc2NC2CC2)n1,0,0.46718803,6929 -70000,Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c(C)c1,0,0.44322357,7562 -70007,c1ccc(-c2ccccc2OCCCN2CCOCC2)cc1,0,0.39608124,9007 -70008,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccn1,0,0.7511852,1439 -70011,Cc1cc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)no1,0,0.2898214,13252 -70017,COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1,0,0.4244405,8094 -70030,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1[N+](=O)[O-],0,0.4226251,8141 -70039,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1,0,0.48636118,6495 -70040,O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1,0,0.47015986,6862 -70062,CCc1ccc(C2=NN(CCC(=O)NC(C)c3ccc4c(c3)OCCO4)C(=O)CC2)cc1,0,0.3875175,9323 -70068,CSc1cccc(NC(=S)N2CCC(N(C)C3CCCCCC3)CC2)c1,0,0.121076405,24581 -70074,COc1ccc(Nc2ccc(NC(=S)NCc3ccco3)cc2)cc1,0,0.5781909,4420 -70080,CCN(CC)CCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O,0,0.47992676,6632 -70087,O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1,0,0.26074058,14754 -70091,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1,0,0.23597297,16257 -70096,O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.13152783,23808 -70102,COc1ccc(C(=O)NC(=S)NNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.17490092,20402 -70103,CCN1CCN(CCOc2ccccc2OCc2ccccc2)CC1,0,0.42236406,8152 -70104,Nc1c2c3c(sc2nc(=O)n1N)CCCC3,0,0.50123245,6159 -70109,O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.3599934,10311 -70111,O=c1c2sc3ccccc3c2[nH]c(=S)n1CCN1CCOCC1,0,0.41605633,8347 -70113,Cc1ccc(C)c(Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1,0,0.602172,3950 -70116,Cc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1,0,0.3050813,12583 -70122,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,0,0.30797184,12447 -70125,CC(=O)c1c(N2CCN(c3ccccn3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.6051188,3877 -70127,COc1ccc(-n2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1,1,0.7409562,1582 -70128,O=C(c1ccco1)N1CCN(C(=S)NC2CCCC2)CC1,0,0.1407446,23107 -70129,CC(C)Sc1nc2c([nH]1)c(=N)ncn2Cc1ccccc1,0,0.5065881,6030 -70133,O=C(NCCCN1CCCC1=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12,0,0.3742126,9809 -70141,O=C(c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)N1CCOCC1,0,0.27038127,14224 -70146,C=CCc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc12,0,0.30014113,12799 -70148,COc1cc2c(cc1OC)C1=C(C#N)CCC(=NC(=O)c3ccco3)N1CC2,0,0.7073637,2098 -70152,Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cnn1-c1ccccc1,0,0.08633899,27136 -70154,Cc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.35918275,10350 -70160,CN1CCN(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.30795002,12449 -70164,S=C(NCCN1CCOCC1)NC1CCCC1,0,0.21254154,17720 -70171,S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.13089503,23849 -70183,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1,0,0.061093878,28478 -70187,O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1447115,22787 -70188,O=C(NNC(=O)C1CCCN(S(=O)(=O)c2cccc(F)c2)C1)C1CC1,0,0.09555048,26522 -70206,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)c1,0,0.09893885,26272 -70209,Cn1cnnc1Sc1nc([N+](=O)[O-])nn1C,0,0.16610114,21114 -70215,C[n+]1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.11748462,24850 -70217,O=C(COCC(=O)N1CCOCC1)N1CCOCC1,0,0.05937942,28544 -70227,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1,0,0.10632519,25712 -70238,O=C(NCCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.15943393,21622 -70250,Nc1nonc1N/N=C/c1c(O)ccc2ccccc12,0,0.62642235,3474 -70254,O=C(/C=C/c1ccc2c(c1)OCO2)NCC1CCCO1,0,0.09664021,26438 -70257,Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C,0,0.36880794,10003 -70262,Cc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C,0,0.190045,19294 -70264,COc1ccc(NC2(c3ccccc3)OC(=O)c3ccccc32)cc1,0,0.7772338,1140 -70265,O=C1NC2(CCCC2)Oc2ccccc21,0,0.27568543,13951 -70275,O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1)N1CCOCC1,0,0.25265807,15220 -70288,S=C(NC12CC3CC(CC(C3)C1)C2)N1CCOCC1,0,0.12987123,23926 -70305,O=C(NCc1ccccc1)NCc1cccs1,0,0.3009608,12751 -70313,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2-c2ccccc2)n1,0,0.4903991,6393 -70316,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1,0,0.20405035,18327 -70351,S=C1NCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCCOCC2,0,0.22132865,17146 -70361,COc1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2cccs2)cc1,0,0.25779942,14920 -70371,COCc1cc(C)[nH]c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1781871,20158 -70392,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1,0,0.11616836,24955 -70397,Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1Br,0,0.10582721,25748 -70415,Cc1oc(CN2CCOCC2)cc1C(=O)O,0,0.10047722,26164 -70426,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)c(O)c1,1,0.34362054,10930 -70427,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1,0,0.56236845,4741 -70428,O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1955926,18897 -70438,CN(c1c[nH]c(=O)[nH]c1=O)C1CCCCC1,0,0.10260316,25981 -70440,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)N3CCOCC3)nc2n1,0,0.09192085,26764 -70442,CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)s1,0,0.657764,2904 -70443,COCCNC(=O)Cn1cc(/C=N/NC(=O)c2ccc(Oc3ccc(O)cc3)cc2)c2ccccc21,0,0.47109544,6839 -70456,CC1=NN(C(=O)COc2ccccc2)C(O)(c2cccnc2)C1,0,0.14793406,22507 -70462,Cc1ccc(NC(=O)C2(N3CCC3=O)CCCCC2)cc1,0,0.1713847,20686 -70470,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccco1,0,0.1176998,24828 -70473,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccn1,0,0.16204514,21429 -70474,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=NCc1ccccc1,0,0.8022289,820 -70486,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.085719764,27171 -70506,O=C(COc1cccc2ccccc12)N/N=C/c1ccncc1,0,0.3090136,12408 -70517,Cc1ccccc1OCC(=O)NNC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.1837685,19756 -70520,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccco1,0,0.30965045,12385 -70522,c1ccc(CC(NCc2ccco2)c2ccccc2)cc1,0,0.36883554,10002 -70525,CC1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1,0,0.29883608,12847 -70527,CN(C)c1nc(N(C)C)nc(N2CC(=O)N(c3ccccc3)C2=N)n1,0,0.41656217,8335 -70536,N#Cc1c[nH]n2c(=O)c3c(nc12)CCC3,0,0.40100625,8831 -70548,N#CCCN(CCN1CCCC1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,0,0.27057654,14214 -70557,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1,0,0.12865776,24028 -70576,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2ccc(F)c(F)c2)C1,0,0.21565929,17513 -70580,O=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1,0,0.41207942,8475 -70584,O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccnc1,0,0.16541472,21164 -70585,Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.18754269,19477 -70586,O=C1NC(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N1,0,0.18446171,19717 -70595,COc1ccc(C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1,0,0.65350884,2966 -70601,O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.027103141,29219 -70624,O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.1611935,21495 -70626,O=C(NCc1ccccc1)c1ccccc1C(=O)c1ncc[nH]1,0,0.15296206,22110 -70627,C=CCn1c[n+](CC(=O)c2ccc(Br)s2)c2ccccc21,0,0.3172444,12056 -70634,CCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1cccnc1,0,0.15610453,21887 -70640,O=C(CN(CC1CCCO1)C(=O)c1nsc(Cl)c1Cl)NC1CCCC1,0,0.085686356,27172 -70644,CCOC(=O)N1CCN(C(=O)Cc2cccc3ccccc23)CC1,0,0.12204128,24518 -70648,Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1,0,0.2337714,16389 -70661,O=C(NNC(=S)NCC1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07991821,27550 -70663,Oc1ccc(C(c2nnnn2C2CCCCC2)N2CCOCC2)cc1,0,0.11113872,25355 -70666,O=C(C[n+]1ccccc1)Nc1ccc(Oc2ccccc2)cc1,0,0.3293657,11501 -70669,Cn1c(C(=O)NC2CC2)cc(=O)n(C)c1=O,0,0.11360588,25153 -70670,O=C(NCc1cccnc1)c1nc(-c2cccs2)no1,0,0.16966397,20812 -70672,O=C(NCc1ccccn1)c1nc(-c2cccs2)no1,0,0.1288418,24018 -70676,O=C(NCc1ccncc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.19986233,18611 -70691,COc1ccc(OC)c(N2CC(O)(c3ccccc3)[N+]3=C2SCCC3)c1,0,0.49704686,6253 -70694,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)no1,0,0.21087696,17817 -70698,O=C(N/N=C/c1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18634179,19567 -70702,Cn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.105181,25796 -70705,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20942967,17925 -70706,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.09103859,26818 -70709,CCn1cc(C(=O)NCCCN2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.26160902,14711 -70710,CCn1cc(C(=O)NCCCN2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.27242675,14114 -70716,Cc1ccc(C2=NN=C(NC(=O)CSc3nncn3C)SC2)cc1,0,0.26999766,14250 -70718,O=C(NCc1cccnc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.2674391,14401 -70719,O=C(NCc1ccncc1)c1nc(-c2cccs2)no1,0,0.13402781,23627 -70723,Cc1cc(=O)n2c3ccccc3n(CC(O)CNCc3ccccc3)c2c1C#N,0,0.6702538,2693 -70727,Cc1c(NC(=O)CSc2n[nH]c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.073819354,27883 -70732,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C)c(Cl)c3C)C2SC1,0,0.1463918,22640 -70739,Cc1c(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c(=O)n(-c2ccccc2)n1C,0,0.11081189,25372 -70766,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21,0,0.23914173,16047 -70775,Cc1ccc2oc(-c3ccc(NC(=O)c4ccncc4)cc3O)nc2c1,0,0.6779531,2567 -70781,O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1)Nc1ccccc1Cl,0,0.25132433,15306 -70792,O=C(/C=C/c1ccccc1)Oc1ccccc1C(=S)N1CCOCC1,0,0.32456318,11722 -70805,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12,0,0.30427858,12612 -70824,Cn1c2ccccc2c2n[nH]c(=O)nc21,0,0.29786536,12892 -70827,COc1ccc2[nH]c3c(c2c1)CCNC3C1CC=C(C)CC1,1,0.48239523,6573 -70830,Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCCCC2)cc1,0,0.33878818,11129 -70832,O=C(Nc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)c1cccs1,1,0.17806655,20167 -70854,CCOC(=O)N1CCC(NCCNC(=O)c2ccco2)CC1,0,0.10371792,25908 -70857,O=C(CN1CCN(c2ncccn2)CC1)N1CCCC1,0,0.0993644,26242 -70858,O=C(CNCC1CCCO1)NCc1ccco1,0,0.20262827,18415 -70860,O=C(NC1CCNCC1)C1CC1,0,0.18152873,19923 -70861,CC1CCCCN1CC(=O)NC(c1ccccc1)c1ccccc1,0,0.3151023,12156 -70862,O=C(CN1CCCCCC1)NCC1CCCO1,0,0.1559273,21903 -70869,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1,0,0.13515383,23546 -70880,COc1ccc(NC(=S)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.110543996,25389 -70882,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccnc1,0,0.63245076,3339 -70883,O=C(CCS(=O)(=O)CCN1CCOCC1)NCNC(=O)CCS(=O)(=O)CCN1CCOCC1,0,0.071334295,28018 -70891,COc1ccc(Cn2nnnc2CN2CCCCCC2)cc1,0,0.22497569,16935 -70892,CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCC(C)C1,0,0.2153577,17539 -70893,COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1,0,0.28739825,13371 -70920,Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)CN3CCCC(C)C3)cc2c1,0,0.25430793,15110 -70921,COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCC3CCCO3)cc2c1,0,0.39005244,9223 -70923,COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1OC,0,0.73077863,1756 -70928,CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.6675244,2743 -70930,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1cccs1,0,0.24155729,15895 -70931,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(C)c2ccccc12,0,0.5074675,6005 -70945,O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1,0,0.15934987,21628 -70970,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2cccc3nonc23)C1,0,0.31790957,12017 -70974,Cc1cc(C)c(C(=O)N2CCCC(CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c(=O)[nH]1,0,0.15354769,22058 -70979,O=C(NCCc1ccccc1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.14665253,22621 -70984,O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.20033343,18575 -70993,OCCC1CN(Cc2c(O)ccc3ccccc23)CCN1CCc1ccccc1,0,0.5692656,4613 -70994,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NCCCc2cccnc2)CC1,0,0.121911906,24523 -71004,CC(CCc1sccc1N=Nc1c(O)ccc2ccccc12)CC(=O)O,0,0.2058024,18199 -71008,S=C(NCCOCCOCCNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.40154088,8814 -71010,O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCCC1,0,0.27994403,13731 -71013,O=C(NC1CCCCC1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.09193889,26762 -71014,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NC2CCCCCC2)CC1,0,0.14241134,22989 -71015,CC(Cc1cccnc1)NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.120464705,24619 -71021,COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccco3)n2)cc1,0,0.0813388,27449 -71024,O=C(COc1ccccc1)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.07479446,27830 -71025,O=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2,0,0.31310987,12239 -71034,O=C(C1CCCO1)N1CCN(c2ccccn2)CC1,0,0.16219537,21419 -71049,CCN1CCN(CCCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.2549086,15074 -71051,Cc1cc(NC(=O)CN2C(=O)CCSc3ccccc32)no1,0,0.11021398,25412 -71059,O=C(CCc1ccccn1)N1CCCC(CNS(=O)(=O)c2cccs2)C1,0,0.08841828,27000 -71061,Oc1cccc(CCC2CCCCN2Cc2cn[nH]c2-c2ccc3c(c2)OCO3)c1,0,0.5655505,4679 -71062,COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1,0,0.45219862,7313 -71070,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.227423,16788 -71084,O=C(CNC(=O)OCc1ccccc1)NC1CCCCCC1,0,0.11110176,25358 -71090,Cc1ccc2ccccc2c1NC(=O)Cn1nnc(-c2cccnc2)n1,0,0.1920114,19141 -71107,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3cccnc3)C2)cc1,1,0.18170942,19905 -71111,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.14398408,22842 -71113,O=C(c1ccc2c(c1)OCCO2)N1CCCC(CNS(=O)(=O)c2cccs2)C1,0,0.11342662,25171 -71116,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(C)o3)C2)cc1,0,0.2931842,13101 -71133,COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12,0,0.13016348,23903 -71140,O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.20178075,18467 -71146,O=C(COc1ccc2ccc(=O)oc2c1)OCc1ccccc1,0,0.26712036,14420 -71149,COc1ccc(/C=N/n2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.30840054,12431 -71165,O=C(c1ccco1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.21940069,17274 -71166,O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1ccccc1,0,0.29061884,13218 -71168,CC(C)N1C(=O)CCC1C(=O)NCc1cccs1,0,0.1695559,20824 -71183,O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NC1CCCC1,0,0.101623915,26072 -71184,O=C(CN(C(=O)c1csnn1)c1cccc2ccccc12)NC1CCCC1,0,0.061679184,28451 -71185,O=C(CSc1nnc(-c2ccccc2)n1CC1CCCO1)N1CCCC1,0,0.057237275,28619 -71191,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1ccn[nH]1,0,0.2311854,16539 -71204,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccncc1,0,0.4208804,8193 -71212,Cc1c(NC(=O)C2CCCCC2)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.06393516,28358 -71236,CC(CCc1ccccc1)NC(=O)C(=O)N1CCOCC1,0,0.06693947,28229 -71253,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)c1,0,0.20148161,18484 -71257,O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCCCC1,0,0.083288796,27329 -71267,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CC1,0,0.1007965,26139 -71290,O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccn1,0,0.52225846,5623 -71294,Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)c1,0,0.763391,1281 -71308,COC(=O)N1C(c2ccccc2)C1c1ccccc1,0,0.41953796,8241 -71314,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccco1,0,0.32929847,11503 -71319,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)s1,0,0.71470946,2004 -71325,O=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl,0,0.43782738,7699 -71328,Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1,1,0.88739604,161 -71331,O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.7229742,1862 -71352,O=C1CCC(=O)N1OCCOc1ccc(Cl)c2ccccc12,0,0.37840018,9625 -71390,O=C(Nc1cccnc1)c1cc2cc(Br)ccc2oc1=O,0,0.44464383,7531 -71391,COC(=O)c1cc(C)sc1NC(=S)N1CCN(CCc2ccccc2)CC1,0,0.22657599,16837 -71402,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C2CCCCC2)CC1,0,0.115170926,25032 -71419,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCC2)cc1,0,0.108892955,25543 -71420,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.22704738,16814 -71421,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)n1,0,0.09910372,26258 -71449,Cc1cc(OC(=O)C2CC2)c([N+](=O)[O-])c(=O)[nH]1,0,0.10486867,25818 -71452,O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1cccnc1,0,0.22876848,16699 -71461,O=C(NCc1ccc2c(c1)OCO2)C(=S)N1CCOCC1,0,0.039361287,29084 -71472,CC(C)N(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)Cc1ccccc1,0,0.17862175,20131 -71494,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CCN1CCOCC1)C(=O)CNC(=O)c1cccs1,0,0.14313923,22923 -71502,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.14236845,22993 -71522,O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccco1,0,0.23599143,16255 -71524,CCc1nnc(NS(=O)(=O)c2ccc(N=CC3=C(O)CC(C)(C)CC3=O)cc2)s1,0,0.3217234,11849 -71543,N#C/C(=C\c1ccccn1)c1nc2ccccc2s1,1,0.76525813,1262 -71551,Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1,0,0.30050114,12774 -71553,Cn1c(SCC(=O)N2CCCC2)nc2cccnc21,0,0.07525913,27805 -71564,O=c1c2ccccc2nc(SCCN2CCOCC2)n1CCc1ccccc1,0,0.39323622,9102 -71567,O=C(Nc1nnc(C2CC2)s1)C1CCCO1,0,0.2393913,16030 -71568,O=C(NN=C1CCCCCC1)c1ccc2c(c1)OCO2,0,0.16083698,21523 -71575,NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1,0,0.14670065,22614 -71577,O=S(=O)(Oc1ccccc1/C=N/n1cnnc1)c1ccccc1,0,0.17563033,20339 -71580,Cc1cc(C)c2c(N)c(C(=O)NNC(=O)c3ccccc3)sc2n1,0,0.629546,3406 -71585,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CN3CCCCC3)C2)cc1,0,0.10982239,25449 -71593,C1CCN(Cc2nnnn2CC2CCCO2)CC1,0,0.12027928,24627 -71604,CC(CN1CCCCC1)OC(=O)CCc1ccccc1,0,0.22913288,16672 -71608,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CC1,0,0.095860444,26494 -71612,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1,0,0.3157644,12124 -71620,O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1,0,0.25328287,15179 -71621,O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2,0,0.11361783,25152 -71623,O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.08256265,27366 -71624,CC1COC(C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1,0,0.117853746,24811 -71625,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CC3)CC2)cc1,0,0.15585394,21910 -71629,c1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1,0,0.42187524,8164 -71638,Cc1c(N=C2N=C(NC(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.10111211,26111 -71642,O=C(NCCCN1CCCC1=O)C1CCCO1,0,0.1356685,23491 -71665,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.36300611,10192 -71676,O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(F)cc1,0,0.2726691,14101 -71677,CCCS(=O)(=O)N1CCN=C1SCc1cccc2ccccc12,0,0.29780146,12897 -71683,COc1ccc(C2=NN(Cc3c(F)cccc3Cl)C(=O)CC2)cc1,0,0.55556566,4909 -71684,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1,0,0.09070341,26847 -71688,Cc1c(N2C(=O)c3ccccc3C2(O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.17357446,20516 -71691,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ncn[nH]1,0,0.23284869,16427 -71695,Cc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1,0,0.7797068,1102 -71698,O=C1COCCOCCOCC(=O)NCCN1,0,0.119141825,24707 -71703,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCOCC1,0,0.050753836,28842 -71707,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.108818,25547 -71721,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(C2CCCCC2)CC1,0,0.12138636,24562 -71722,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCC1,0,0.12230882,24498 -71728,Cc1cc(C)nc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c1,1,0.8097248,745 -71740,CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCC3)C(=O)C(=O)N21,0,0.12092464,24592 -71748,S=C(NC1CCCC1)NN1CCOCC1,0,0.23888856,16065 -71749,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.26664543,14448 -71754,Cn1c(N)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(=O)n(C)c1=O,0,0.26501724,14526 -71769,CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)n1,0,0.21759903,17389 -71772,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.32667178,11618 -71784,Nc1nc(SCn2nnc3ccccc3c2=O)n[nH]1,0,0.15747148,21772 -71788,Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccc4ccccc4c3)c2)c(C)c1,0,0.58087224,4371 -71791,Cc1ccc(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)cc1,1,0.392185,9137 -71794,COC(=O)C1=C(C)NC(=O)NC1c1ccc(N2CCC(c3ccccc3)=N2)cc1,1,0.5122946,5890 -71797,NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2,0,0.72988564,1767 -71798,O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.1099,25443 -71803,S=C(NC1CCCC1)NC1CCCC1,0,0.2896476,13261 -71807,Cc1cc2oc(=O)cc(Cn3ncc(Cl)c(Cl)c3=O)c2cc1Cl,1,0.5608656,4792 -71813,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,1,0.64907163,3033 -71827,NC(=O)C1(N2CCCCC2)CCN(C(=S)NC2CCCC2)CC1,0,0.13340677,23675 -71834,S=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1cccc2ccccc12,0,0.5658742,4672 -71837,Cc1c(NC(=O)c2ccco2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O,0,0.539297,5258 -71838,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccc2c(c1)OCO2,0,0.33069375,11449 -71843,COc1cccc(CNn2cn[nH]c2=S)c1OCc1ccccc1,0,0.33779243,11172 -71846,Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1NC(=O)c1ccco1,0,0.52210546,5630 -71856,O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.14808923,22491 -71858,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1,0,0.20070772,18548 -71862,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ncsc2c1,0,0.28480428,13489 -71871,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cc3ccccc3o2)n1,0,0.36206046,10226 -71872,O=C(CSc1ccncc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.11494582,25044 -71885,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12,0,0.37652662,9708 -71886,CCc1cccc2c(C(=O)CN3C(=O)NC(C)(c4cccc5ccccc45)C3=O)c[nH]c12,1,0.63660467,3260 -71887,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]1,0,0.28706315,13384 -71889,CCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH]c1=O,0,0.7344835,1688 -71891,O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14981437,22346 -71904,N#C/C(=C(/O)COc1ccc(Cl)cc1)c1nc2ccccc2s1,1,0.53546864,5344 -71907,O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.72253716,1865 -71921,O=c1[nH]n2c(-c3ccccc3)nc(O)c2c2ccccc12,0,0.7364515,1652 -71924,O=C(CCCCCNC(=O)c1ccccc1Br)N=Nc1c(O)[nH]c2ccccc12,0,0.32911134,11514 -71927,CSc1ccc(C2=C/C(=C3/SC(=S)NC3=O)c3ccccc3O2)cc1,0,0.9153518,67 -71928,Cn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,0,0.12307843,24446 -71936,Cc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1,0,0.703676,2163 -71938,CCCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n[nH]c1=O,0,0.33767855,11175 -71940,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,0,0.7513215,1436 -71945,CC1(c2ccccc2)CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cccc1c32,0,0.8432023,434 -71947,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc2ccccc2c1,0,0.84509534,422 -71968,O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1cccc2ccccc12,0,0.2011194,18513 -71970,O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccco2)n1)c1ccco1,0,0.24335036,15763 -71987,Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1,0,0.40121543,8824 -72013,COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@@H]32)sc(C)c1C,0,0.21706755,17423 -72024,O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1,0,0.41047892,8520 -72029,N#Cc1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1,0,0.33319727,11347 -72031,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c[nH]c4ccccc34)s2)cc1,1,0.54790545,5064 -72032,CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(C)cc1,0,0.55451155,4931 -72033,Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1,0,0.6183432,3629 -72053,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,0,0.60124487,3965 -72059,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1,1,0.08205315,27402 -72065,Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1,0,0.18081227,19973 -72068,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1,0,0.5490521,5039 -72071,COc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1,1,0.58424073,4310 -72080,CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1,0,0.6141082,3716 -72084,Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c1,0,0.4344511,7791 -72092,Cc1c(/C=N/NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1Cl,1,0.85472107,342 -72094,O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,0,0.7122854,2045 -72103,CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCOCC1,0,0.23008424,16599 -72104,O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.2982937,12868 -72126,N#Cc1ccc(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16036944,21551 -72131,O=C(Nc1ncn[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12431958,24332 -72141,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12,1,0.95428175,6 -72144,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccn2)nc2ccccc12,0,0.61618173,3674 -72148,O=c1[nH]cnc2c1N=C(c1cccc([N+](=O)[O-])c1)CC(c1ccccc1)N2,0,0.6318703,3356 -72152,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1c[nH]c2ccccc12,0,0.7639703,1273 -72163,COc1ccc(CNC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.36664528,10069 -72178,N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ncsc4c3)s2)cc1,0,0.46186784,7069 -72182,Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1,0,0.25508755,15062 -72195,CC(C)c1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)C(c2ccc(C(C)C)cc2)C=3C(N)=O)cc1,1,0.84414685,428 -72197,O=C(Nc1ncn[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08289691,27348 -72198,CCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CC3)cc2)cc1,0,0.25459102,15095 -72199,Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1,0,0.63200855,3351 -72202,CCC1(C)Cc2ccccc2-c2[nH][nH]c(=O)c21,0,0.27985513,13734 -72209,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13796012,23323 -72215,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.21829692,17339 -72225,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3c2=O)cc1C,0,0.41306654,8440 -72226,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.30484432,12591 -72239,Nc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n[nH]1,0,0.12141032,24560 -72240,O=C(N/N=C1\C(=O)c2cccc3cccc1c23)c1ccc(O)cc1,0,0.7916803,949 -72259,N#Cc1c(=O)c2nc(NCCCO)ncc2n2c(=O)c3ccccc3[nH]c12,0,0.545073,5129 -72264,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,1,0.34898716,10730 -72278,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,1,0.62066674,3586 -72296,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.18998969,19299 -72297,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1ccncc1,0,0.027757706,29211 -72300,Cc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1C,0,0.15790382,21736 -72303,CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.09093143,26827 -72305,CC(C)NC(=O)C1CCN(C2CCN(Cc3cn[nH]c3-c3ccccc3)CC2)CC1,0,0.21916857,17287 -72311,Cc1ccccc1C(=O)NNC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.24842712,15468 -72312,O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1,0,0.44582018,7498 -72314,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.27874163,13791 -72322,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.1652255,21187 -72333,Cc1cccn2c(CN3CCCN(C=O)CC3)c(C(=O)N(C)CCc3ccccc3)nc12,0,0.4754948,6737 -72339,O=C1OC(c2cccs2)=N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.84173304,447 -72342,Fc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1,0,0.6778415,2569 -72344,O=C(Cc1ccccc1)NCCSC1CCCCC1,0,0.21417564,17613 -72358,Cc1nc(SCCOc2ccc(F)cc2)c2ccccc2n1,0,0.75850046,1342 -72368,O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1,1,0.6690193,2713 -72377,O=C(CSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1,0,0.09664804,26434 -72381,CCc1n[nH]c(=S)n1N=C1CCC(C)CC1,0,0.2043413,18305 -72394,Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O,1,0.36754876,10045 -72400,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1C1CC1,0,0.58639705,4265 -72403,O=C(NCc1ccncc1)C(=O)NCc1ccco1,0,0.13173808,23790 -72410,O=c1sc2ccccc2c(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.5186667,5719 -72418,CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1,0,0.16464005,21235 -72425,CCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O,0,0.36368328,10162 -72427,S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCCC1,0,0.69139826,2338 -72446,O=C1CC(c2ccccc2)CC(O)=C1C=NCCc1ccccc1,0,0.5922228,4145 -72451,O=c1sc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-],0,0.45540178,7236 -72489,O=C(NCCOc1ccccc1Cl)C(=O)NCCOc1ccccc1Cl,0,0.25512165,15060 -72491,O=C(NCCOCc1ccccc1)C(c1ccccc1)c1ccccc1,0,0.27546433,13964 -72501,O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1N=Nc1ccc(Br)cc1,0,0.38456526,9424 -72502,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccn1,0,0.3443677,10902 -72510,O=[N+]([O-])c1ccc(N2CCCCC2)cn1,0,0.30550084,12563 -72515,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.17351575,20524 -72529,COc1ccc(CCNC(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.07957789,27570 -72534,O=c1c2ccccc2[nH]c(=S)n1CCN1CCCC1,0,0.21887423,17307 -72539,O=C(Cc1cccs1)NCc1cccc(CNC(=O)Cc2cccs2)c1,0,0.28639433,13412 -72542,O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.16998784,20787 -72549,Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccncc2)n[nH]c1=S,0,0.19868922,18680 -72551,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/C1(O)CCCCC1)O2,0,0.37709823,9688 -72552,N/C(=N\N=C/c1ccc(Br)cc1)N/N=C\c1ccc(Br)cc1,0,0.7600773,1322 -72555,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)cc1,0,0.25914523,14845 -72558,CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2ccco2)CC1,0,0.17451912,20440 -72569,CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2cccnc2)CC1,0,0.13052574,23871 -72585,Cc1ccc(C(=O)C(OC(=O)c2c(C)cc(=O)oc2C)c2ccccc2)cc1,0,0.6121888,3750 -72606,COc1ccc(-c2[nH]ncc2-c2nc(C)cs2)c(O)c1,0,0.7484865,1474 -72624,CN1CCN(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.25116763,15319 -72625,O=S(=O)(NC(=S)NC1CCCCC1)c1cccs1,0,0.24510807,15669 -72638,CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1,0,0.17494994,20395 -72643,O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.2720178,14132 -72647,O=S(=O)(c1ccc(NC(=S)NC2CCCC2)cc1)N1CCCC1,0,0.1813815,19932 -72648,O=C(CC12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O,0,0.114045046,25116 -72658,CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)n1,0,0.20524366,18242 -72661,CC1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1,0,0.13147475,23811 -72662,COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC1CCCCC1,0,0.18760006,19471 -72664,Cc1cccc(OCC(=O)Nc2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)c1,0,0.3174402,12043 -72673,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCOCC1,0,0.08119732,27460 -72676,COc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1,0,0.17231585,20626 -72689,Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1,0,0.58046424,4381 -72694,O=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1,0,0.17823668,20153 -72695,Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)o1,0,0.54665816,5091 -72711,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCc2ccccc21,0,0.3624612,10215 -72729,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16422677,21275 -72750,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(=O)[nH]n1,0,0.13368788,23653 -72756,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCCCC1,0,0.064229175,28347 -72762,O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2,0,0.3827006,9477 -72767,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1cccs1,0,0.17266761,20599 -72774,Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1,0,0.7021796,2188 -72780,Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O,0,0.50320697,6115 -72788,O=c1cc(-c2ccc(C3CCCCC3)cc2)[nH][nH]1,0,0.3966308,8982 -72792,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1,0,0.5862474,4269 -72796,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCCC1,0,0.21955794,17260 -72802,O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2,0,0.4125035,8456 -72820,CC(=O)C1=C(C)N(c2ccccc2)C(=O)C1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F,0,0.2767812,13900 -72834,O=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1,0,0.19061275,19248 -72838,O=C1C2CCN(CC2)C1Cc1ccc(OCc2ccccc2)cc1,0,0.19748256,18765 -72873,NC1=NC2(CCCC2)n2c(nc3ccccc32)N1,0,0.24671309,15558 -72889,S=C(NCc1cccs1)NCC1CCCO1,0,0.251668,15283 -72902,O=C1CCCN1CCCNC(=S)Nc1cccc2ccccc12,0,0.16118121,21496 -72904,O=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2,0,0.3279361,11576 -72910,Cc1ccc(S(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2617932,14704 -72911,O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1,0,0.55097353,4993 -72922,S=C(NCc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.21562023,17519 -72933,CS(=O)(=O)n1nc(NCc2cccs2)nc1NCc1cccs1,0,0.13215852,23757 -72942,O=C(NNC(=O)NC1CCCCC1)NC1CCCCC1,0,0.13795458,23324 -72950,COCc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1,0,0.3913356,9170 -72951,Cc1ccc(NC(=O)CCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C,0,0.13884652,23252 -72954,CCN1CCCC1CNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.1522671,22178 -72959,COC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccco2)CC1,0,0.1302506,23894 -72965,O=C(Nc1ccc2c(c1)OCO2)N1CCCC1,0,0.086238235,27144 -72971,COc1ccccc1OCC#CCN1CCCC(C)C1,0,0.17883195,20108 -72985,O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,0,0.27611446,13934 -72986,COc1ccc(N2C(=O)NC(NC(=O)c3cccnc3)(C(F)(F)F)C2=O)cc1,0,0.19814621,18723 -72990,CCCc1noc2c1C(c1cc(Br)ccc1F)C(C#N)=C(N)N2,0,0.39584425,9020 -72993,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.13254815,23730 -73012,C=C(C)CC(NCCc1ccccc1)c1ccco1,0,0.27804312,13826 -73014,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1,0,0.27896646,13781 -73020,COc1ccccc1OCC#CCSc1ncccn1,0,0.16074859,21529 -73058,O=C1c2ccccc2C(=O)N1Cc1ccccn1,0,0.3154595,12143 -73074,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(F)cc1,1,0.20956086,17914 -73079,O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCOCC1,0,0.11028248,25409 -73085,COc1ccc(CC(=O)NNC(=O)CSc2ccc(C)cc2)cc1,0,0.26351273,14608 -73088,CN1C(=O)CC(c2cn(Cc3ccccc3)c3ccccc23)C1=O,0,0.5494365,5033 -73098,N/C(=N\OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.2188275,17308 -73124,CC(NC(=S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2,0,0.26214784,14685 -73128,O=C(Nc1cccc2ncccc12)c1ccc(OCc2ccccc2)cc1,1,0.6012072,3967 -73137,C=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2,0,0.60678005,3842 -73142,CS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1,1,0.5561165,4898 -73147,O=C(NCc1ccccn1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.26336333,14620 -73158,O=c1cc(CN2CCC(Cc3ccccc3)CC2)nc2sccn12,0,0.22719553,16810 -73173,O=C(NNC(=S)NCCc1ccccc1)c1ccc(Br)s1,0,0.2199681,17227 -73181,COc1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC,0,0.17729543,20217 -73187,O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.5159358,5790 -73205,O=C(NC1CCCC1)c1cccc(Oc2ccccc2)c1,0,0.23595269,16260 -73211,Cc1cc(=O)oc2cc(NC(=S)NCc3cccnc3)ccc12,0,0.50429255,6081 -73215,S=C(NCc1ccco1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1795546,20063 -73240,CN1CCN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.21546304,17530 -73257,O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccs1,0,0.31456974,12177 -73259,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,0,0.32750183,11592 -73260,O=C(Nc1cccc2ncccc12)C(c1ccccc1)c1ccccc1,0,0.40838474,8603 -73267,O=C(NC(=S)N1CCc2ccccc21)C1CCC1,0,0.24164985,15884 -73277,O=C1CCCC2=C1C(c1ccncc1)n1c(nc3ccccc31)N2,0,0.32150802,11857 -73292,S=C(NCCC1=CCCCC1)NCc1ccco1,0,0.24340966,15758 -73299,O=C(COc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1,0,0.07459324,27842 -73305,CN(C)c1cccc(C(=O)NNC(=S)NC2CCCC2)c1,0,0.11305836,25196 -73316,CCCSc1nc2c3c(sc2c(=O)[nH]1)CC(C)(CC)OC3,0,0.43985564,7645 -73336,Cc1ccc(NC(=O)CSCc2ccco2)cc1,0,0.28184247,13651 -73339,O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)no1,0,0.25891522,14854 -73393,O=C(c1n[nH]c2ccccc12)N1CCOCC1,0,0.06539962,28300 -73396,O=C(NCc1cccs1)c1nc(-c2cccs2)no1,0,0.18607202,19590 -73421,O=C(NNC(=S)NCCCN1CCOCC1)c1ccncc1,0,0.09074532,26843 -73439,COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c1,0,0.37380388,9826 -73441,CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1ccccn1)(C2)C3,0,0.20895644,17966 -73445,O=C(O)C1CC=CCC1C(=O)NCCCCc1ccccc1,0,0.14663061,22622 -73450,O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O,0,0.5795782,4397 -73454,C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1,0,0.16270281,21382 -73463,c1ccc(-c2nnc(-c3ccncc3)nc2-c2ccccc2)cc1,0,0.47426683,6770 -73471,COc1ccc(Cc2nc(=S)[nH][nH]2)cc1Br,0,0.43127307,7889 -73472,CN1C(=O)C2C(c3ccc(N(C)C)cc3)NN(Cc3ccccc3)C2C1=O,0,0.31632537,12101 -73473,COc1ccc(Cc2c(O)nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c2=O)cc1,0,0.29143813,13177 -73483,CC1(C)CC(=O)c2cnc(NC3CC3)nc2C1,0,0.25180238,15269 -73490,Nc1nc(SCC(=O)N2CCOCC2)n[nH]1,0,0.038453292,29095 -73519,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1,0,0.25189325,15264 -73551,c1ccc(CCn2nnc3ccccc32)cc1,0,0.22789027,16762 -73555,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C,0,0.1622933,21411 -73567,Cn1nnnc1SCc1ccc(CSc2nnnn2C)cc1,0,0.2347945,16325 -73576,COC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)sc2c1CCCCC2,0,0.35711256,10430 -73606,O=C(O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12,0,0.7410117,1579 -73640,O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1,1,0.35658568,10461 -73644,COc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC,0,0.19932103,18638 -73645,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccco1,0,0.12728333,24117 -73646,CC1=C(C)CC(C(=O)NC(C)CCc2ccccc2)C(C(=O)O)C1,0,0.13108239,23835 -73652,S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1,0,0.26616594,14472 -73654,CC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.4530599,7291 -73656,COc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1,0,0.3187446,11986 -73659,S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCCC1,0,0.29932606,12828 -73662,C/C(=N\N1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1O,1,0.6864264,2440 -73669,CC(C)Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1,0,0.121699214,24540 -73690,Cc1ccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.5870591,4251 -73691,O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)c1,0,0.5599732,4813 -73692,Cc1cccc(OCC(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)c1,0,0.069705114,28090 -73697,S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.30142498,12737 -73709,COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.8087978,754 -73720,CC(NC(=S)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.38468504,9422 -73722,OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)NC2CCCC2)CC1,0,0.26760164,14392 -73738,Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2N2CCCCC2)cc1,0,0.6191507,3612 -73743,c1ccc(COc2cccc(CNCc3cccnc3)c2)cc1,0,0.29180166,13159 -73776,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NCc1ccco1,0,0.5116211,5905 -73780,O=C(O)C1C2C=CC(O2)C1C(=O)NCCc1cccc(Cl)c1,0,0.14257565,22973 -73781,O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1,1,0.82681364,580 -73784,S=C(NCc1cccs1)Nc1cccc2ccccc12,0,0.3775869,9669 -73786,CCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1,0,0.28694504,13391 -73793,Fc1ccc(CNC(=S)NC2CCCCCC2)cc1,0,0.24794096,15500 -73803,O=C(O)CC1S/C(=N\N=C2CCCCCCC2)N(c2ccccc2)C1=O,0,0.16964729,20815 -73811,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1,0,0.17078802,20734 -73828,S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1,0,0.19067106,19241 -73843,CCc1nn(-c2ccccc2)c(=S)c2ccccc12,0,0.4004771,8856 -73844,CCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC,0,0.3385519,11140 -73848,Cc1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)s1,0,0.61513424,3694 -73853,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.34209794,10982 -73854,COCc1cc(C)n(CC(=O)N2CCCC2)c(=O)c1C#N,0,0.21543527,17534 -73879,CC(NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2,0,0.33111447,11423 -73893,Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1cccnc1,0,0.29674634,12936 -73918,O=C(CC1CCCCC1)NCc1nc(-c2ccccc2)no1,0,0.10218486,26031 -73926,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1CC1,0,0.15861045,21680 -73936,O=C(COc1ccccc1)NCc1ccc(-n2cccc2)cc1,0,0.22735249,16797 -73938,Cc1ccccc1N1C(=O)CC(Nc2ccc3c(c2)OCO3)C1=O,0,0.29331514,13096 -73951,O=C1CCC(=O)N1c1ccc(-c2nc3ccccc3s2)cc1,0,0.48758045,6467 -73955,Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1,0,0.5365476,5319 -73961,Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1NC(=O)c1ccco1,0,0.1888439,19382 -73963,O=c1c2ccccc2ncn1Cc1cccc2ccccc12,0,0.40842378,8601 -73965,Cc1cccc(Cn2ccc(NC(=O)c3cccnc3)n2)c1,0,0.21111327,17800 -73988,C=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1,0,0.625959,3479 -74003,O=C(c1cccnc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1,0,0.20565501,18209 -74012,O=C(Cn1nnc(-c2cccs2)n1)NCc1ccccc1,0,0.1641417,21280 -74015,O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)c1cccs1,0,0.15328723,22081 -74033,O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.34859163,10750 -74035,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccco1,0,0.35950208,10339 -74042,CCN(CC)C(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCCC2,0,0.57454,4500 -74044,Cc1cc(-c2ccccc2)nc2c(Br)c(=O)[nH]n12,0,0.54223144,5188 -74047,S=C(NCCc1c[nH]c2ccccc12)NC1CC1,0,0.20642376,18157 -74054,O=C1CCCN1CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.26446605,14549 -74059,COCCNC(=O)C(NC(=O)C1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.13091348,23848 -74060,O=C(CNC(=O)Cc1ccc(Cl)cc1)NCc1ccco1,0,0.2157169,17510 -74061,Cn1cnnc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.3465566,10820 -74065,S=C(NCc1ccco1)N1CCOCC1,0,0.09798615,26349 -74071,Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,0,0.2645263,14542 -74076,O=C(COc1ccc(Br)cc1CNC1CCCCC1)NCCc1ccccc1,0,0.14543153,22727 -74082,CN(Cc1cc(=O)n2ccsc2n1)C1CCCCC1,0,0.17551996,20348 -74089,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC1CCCC1,0,0.19366334,19030 -74097,CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1,0,0.6067593,3844 -74106,S=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1,0,0.28692234,13393 -74124,O=C(NC1CCCCC1)C(=S)NCc1ccccc1,0,0.2416291,15889 -74129,COc1ccc(CCN2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OC,0,0.26993614,14255 -74145,CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O,0,0.46935397,6886 -74147,COc1ccc(CNC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.10149102,26083 -74171,Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1,1,0.41330987,8430 -74183,S=C(NCCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1,0,0.29624388,12960 -74189,O=C(NNC(=S)NCc1ccco1)C(c1ccccc1)c1ccccc1,0,0.27075416,14201 -74190,COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1,1,0.5943028,4098 -74193,S=C(NC1CC1)N1CCc2ccccc2C1,0,0.10382813,25900 -74195,S=C(NCCCN1CCOCC1)NC1CC1,0,0.20407458,18324 -74204,CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1,1,0.2562088,15012 -74205,CN(c1ccc(C(=O)NCc2cccs2)cc1)S(=O)(=O)c1ccccc1,0,0.17045502,20757 -74206,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21,0,0.24494168,15683 -74214,S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1,0,0.4586097,7158 -74220,O=C(NC1CCCCCC1)C(=S)N1CCOCC1,0,0.07690618,27720 -74232,S=C(Nc1cccnc1)N1CCCCC1,0,0.12722966,24121 -74233,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.17256226,20606 -74234,CC1SC(=NC(=O)c2ccncc2)NC1=O,0,0.10719366,25648 -74239,CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1,0,0.228894,16688 -74243,c1ccc(-c2nnc(OCC3CCCO3)c3ccccc23)cc1,0,0.3158475,12119 -74249,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.3574163,10423 -74252,CN1CCC(N(C)C(=S)NCCc2ccccc2)CC1,0,0.16092546,21512 -74260,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N,0,0.46443942,7000 -74268,Cc1cc(NC(=O)CCCn2cnc([N+](=O)[O-])n2)no1,0,0.07666804,27727 -74272,O=C(c1ccncc1)c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1,0,0.09564484,26515 -74291,Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCCC3,0,0.52026284,5672 -74297,Nc1ncnc(Oc2cccc3cccnc23)c1[N+](=O)[O-],0,0.5046189,6074 -74308,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1,0,0.38820922,9296 -74310,CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1,0,0.09698709,26413 -74330,O=C(NCc1ccco1)C(=S)N1CCCC1,0,0.077332266,27696 -74331,O=C(COc1ccc2ccccc2c1Br)NCc1ccccn1,0,0.39123097,9173 -74339,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3913414,9169 -74340,O=C(NCc1cccnc1)c1nn2cccnc2c1Cl,0,0.117268525,24868 -74343,COc1cc(CNC2CCCCC2)c(Br)cc1OC1CCCC1,0,0.3467296,10815 -74359,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,0,0.32611188,11641 -74369,O=C(Nc1ccc2oc(=O)ccc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.52132916,5648 -74371,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,0,0.26912346,14297 -74382,CN1CCN(c2ccc(C(=O)NC3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.16067265,21536 -74384,Cc1cc(C)c2c(=O)cc(C(F)(F)F)oc2n1,0,0.5148925,5822 -74388,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCCC1,0,0.10988483,25444 -74389,CCOc1ccc(N2C(=O)CC(NCCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1,0,0.46722475,6928 -74393,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1,0,0.22547558,16904 -74397,S=C(NCCc1ccccc1)Nc1ccccc1N1CCOCC1,0,0.29951295,12823 -74401,S=C(NCc1ccco1)NCC1CCCO1,0,0.24054717,15955 -74414,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1,1,0.21009105,17873 -74423,S=C(NCCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1,0,0.5830231,4334 -74426,S=C(NCc1ccc2c(c1)OCO2)NCc1ccco1,0,0.22560409,16898 -74458,CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21,0,0.50393313,6094 -74459,CC(=O)NC1C(OC(=O)Cc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.13459395,23586 -74475,O=C(CSc1nnnn1Cc1ccccc1)NC1CCCCC1,0,0.14726366,22571 -74482,O=C(NCCCN1CCCC1=O)c1cccc(Oc2ccccc2)c1,0,0.1092295,25509 -74485,COc1ccc(OC)c(-n2c(-c3cc(-c4cccs4)[nH]n3)n[nH]c2=S)c1,0,0.49401477,6329 -74486,CC(NC(=O)c1ccccc1NC(=O)c1ccncc1)c1ccccc1,0,0.1017581,26060 -74491,c1ccc(-c2noc(CCC3CCCC3)n2)cc1,0,0.14409786,22830 -74492,O=C(C(=S)N1CCOCC1)c1c[nH]c2ccccc12,0,0.09863819,26296 -74496,COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2CC2)c1,0,0.14631693,22649 -74513,Cc1cc2nc(/C(C#N)=C/c3ccncc3)[nH]c2cc1C,1,0.724942,1832 -74517,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.30515862,12580 -74524,S=C(NCC1CCCO1)NC1CC1,0,0.21231087,17737 -74531,COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.40772644,8631 -74533,COc1cccc(OC)c1OCCCCN1CCC(Cc2ccccc2)CC1,0,0.3370873,11196 -74534,CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1,0,0.19523728,18924 -74535,O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1,0,0.1427153,22963 -74539,O=C(c1cccs1)N1C(=O)c2cccc3cccc1c23,0,0.5378589,5296 -74548,O=C(Nc1cccnc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.23696905,16185 -74549,CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC1,0,0.20108503,18516 -74551,CC1(C)CC(NC(=S)NCc2ccco2)CC(C)(C)N1,0,0.20862585,17991 -74558,N#C/C(=C/c1cccn1-c1cccc(C(=O)O)c1)c1ccc(F)cc1,0,0.5717382,4562 -74561,O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.83214515,522 -74563,CC(=O)c1c(C(C)=O)c(C)n(C(c2ccccc2)c2ccccc2)c1C,0,0.61467975,3702 -74568,O=C(NCc1cccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,0,0.72698104,1801 -74577,Cn1cc(Br)c(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1,1,0.1057111,25760 -74579,COc1cc(CNC2CCCC2)c(Br)cc1OC1CCCC1,0,0.35139975,10644 -74589,Cc1nc2ccc(NC(=S)NCc3ccccc3)cc2nc1C,0,0.60361683,3914 -74592,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc2ccccc12,0,0.1974184,18771 -74597,S=C(NCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1,0,0.2965868,12947 -74600,COc1cc(C)c(NC(=O)C(=S)NCCc2ccccc2)cc1C,0,0.37917593,9608 -74604,S=C(NCc1ccc2c(c1)OCO2)NC1CC1,0,0.15653405,21847 -74628,N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.3068603,12500 -74638,O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.29037887,13225 -74647,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccncc1,0,0.41540045,8360 -74657,CN1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3cc2C1,1,0.7933881,932 -74665,O=C(CN1CCCCCC1)NCc1ccccc1,0,0.20986092,17887 -74671,O=C(COc1ccccc1-c1ccccc1)NNC(=O)NC1CCCCC1,0,0.23029566,16588 -74673,Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.31762737,12035 -74680,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.3366695,11217 -74689,OCCN1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1,0,0.62958425,3403 -74695,COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)c1,0,0.83386445,507 -74701,CCN1C(=O)CC(N2CCC(C(=O)N3CCCCCC3)CC2)C1=O,0,0.070155434,28065 -74706,O=C(O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1,0,0.3331411,11350 -74708,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.11991104,24650 -74710,O=C(NC1CCCCC1)C(=S)N1CCOCC1,0,0.07690618,27721 -74718,CCOC1=C/C(=C/c2c(N)n3nc(-c4ccccc4)sc3nc2=O)C=CC1=O,1,0.84691,409 -74719,O=C(/C=C/c1ccccc1)OCCCCN=C1NS(=O)(=O)c2ccccc21,0,0.3901171,9221 -74726,Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)NC(C)c3cnn(C)c3C)c2c1,0,0.73114604,1744 -74727,Cc1ccc(-c2cc(C(=O)NN3CCOCC3)c3cc(Br)ccc3n2)o1,0,0.6890699,2382 -74731,Cc1cc(C)nc(/N=C(\N)N(Cc2ccccc2)Cc2ccccc2)n1,0,0.3534391,10556 -74734,O=C(NC(=S)N1CCCc2ccccc21)c1ccco1,0,0.24850132,15462 -74735,O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.15319078,22091 -74739,N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCCC2,0,0.65487957,2948 -74750,COc1ccc(/C=C/C2=Nc3ccccc3NC(C)(C)C2)cc1OC,0,0.63806313,3236 -74755,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCOCC3)c2c1C#N,0,0.41001475,8533 -74763,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.16166988,21456 -74766,O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23,0,0.6384581,3231 -74769,Cn1c(CCNC(=O)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.16958618,20821 -74776,O=C(NCCc1ccccc1)C(=S)N1CCCCC1,0,0.08561341,27176 -74778,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)(C)OC2,0,0.2565512,14990 -74786,O=C(NC(Cc1ccccc1)C(=O)NC1CC1)OCc1ccccc1,0,0.119470775,24683 -74791,O=C(NC1CCCCC1)C(=S)N1CCCC1,0,0.11440757,25086 -74792,CCSc1nnc(NC(=O)C2C3CCC(C3)C2C(=O)O)s1,0,0.1434807,22892 -74795,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)n1,0,0.17114492,20707 -74800,CCOC(=O)c1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CC(C)(C)OC2,0,0.4283654,7987 -74812,Cc1ccc(C2(CCNC(C)c3cccs3)CCOC(C(C)C)C2)cc1,0,0.22803248,16747 -74813,Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1,0,0.8523129,363 -74814,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccncc3)n2)cc1,0,0.3951148,9039 -74815,Cc1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c(=O)n(-c2ccccc2)n1C,0,0.6212068,3577 -74826,O=C1CC(c2ccccc2)CC2=C1C=Nc1ccccc1N2,1,0.6204063,3589 -74829,Cn1c(=O)c2c(ncn2CCNC2=NCCCCC2)n(C)c1=O,0,0.15981449,21589 -74835,CCc1nnc(N2C(=O)c3ccccc3C2(O)c2ccccc2)s1,0,0.4170189,8322 -74845,O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)N1CCCCC1,0,0.13340823,23674 -74849,CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccs1,1,0.5679229,4635 -74861,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1,1,0.54095435,5219 -74862,S=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,0,0.14556274,22711 -74874,O=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2,0,0.15515898,21963 -74881,CCCCn1c(NCc2ccncc2)nc2ccccc21,0,0.25877973,14861 -74889,Cc1ccc2oc(Nc3nc(-c4ccccc4)cc(=O)[nH]3)nc2c1,1,0.7091058,2077 -74890,O=C(/C=C/c1ccccc1)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.3779552,9646 -74892,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3,1,0.78364867,1057 -74905,Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c(=O)c2ccccc12,0,0.2875969,13364 -74908,O=C(c1cccs1)n1nc(-c2cccnc2)nc1NCc1ccco1,0,0.37145886,9907 -74909,CC(=O)c1ccc(N2Cc3ccccc3C3(CCOCC3)C2=N)cc1,0,0.39216647,9140 -74918,Clc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1,0,0.4920855,6362 -74931,O=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1,0,0.08351835,27318 -74932,O=C(NCc1ccccn1)c1ccccc1-c1ccccc1,0,0.3599984,10310 -74941,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(CC2CCCO2)C1,0,0.25504524,15064 -74946,O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.22711729,16813 -74952,O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.8169324,671 -74961,Cn1c(=O)c2c(ncn2CCCC(=N)N2CCOCC2)n(C)c1=O,0,0.062121596,28435 -74964,O=C(CS(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.18216656,19868 -74967,O=C(c1ccncc1)N1CCN(c2ccc3ccccc3n2)CC1,0,0.20638295,18159 -74968,O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccncc1,0,0.3474431,10782 -74970,CC(=O)N1CCN(Cc2nc3cc(NC(=O)Nc4ccccc4)ccc3n2C)CC1,0,0.19727546,18779 -74971,Cc1ccc(C2=NN=C(NC(=O)C(F)(F)F)SC2)cc1,0,0.36615744,10087 -74975,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.48766905,6466 -74994,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3cc(C)n(C)n3)c2c1,0,0.81451434,701 -74997,O=C(c1ccc(SCc2ccco2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.094198614,26619 -74999,S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1,0,0.20381401,18337 -75012,O=C(Nc1ccncc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12,0,0.813542,711 -75013,O=C(NCCCN1CCCC1=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.5393545,5256 -75019,CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C(=O)OC)n2C(=O)C(c2ccncc2)S1,0,0.63198924,3352 -75033,C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1,0,0.19376832,19021 -75039,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.5124863,5883 -75040,O=C(NCCCN1CCCC1=O)c1cc2c(s1)CCCCC2,0,0.2468473,15555 -75053,O=C(NC1CCCCCC1)C(=S)NC1CCCCC1,0,0.25233853,15246 -75054,CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.27311766,14082 -75063,O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1,0,0.60335046,3922 -75066,CCn1c(SCC(=O)NCc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,0,0.41029695,8526 -75076,O=C(NCc1ccco1)C(=S)N1CCCCC1,0,0.07316713,27919 -75081,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)C3C4CC5OC(=O)C3C5C4)cc2)c1,0,0.3233111,11776 -75092,O=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.19246082,19109 -75103,O=C(NC1CC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.21899615,17298 -75105,Cc1nc2ccc(Nc3ccncc3)cc2s1,0,0.23573263,16270 -75111,CN(C(=O)c1cc2ccccc2oc1=O)C1(C)CCS(=O)(=O)C1,0,0.12903121,24003 -75123,N/C(=N\OC(=O)CCC1CCCC1)c1ccncc1,0,0.22054099,17193 -75129,Cc1cccc(NC(=O)c2ccc(NC(C)c3ccccc3)c([N+](=O)[O-])c2)n1,0,0.41436902,8392 -75153,O=C1CN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CCN1,0,0.14749694,22550 -75156,O=C(c1cccnc1)n1nc(-c2ccco2)nc1NCc1cccs1,0,0.29255646,13133 -75158,O=C(COc1cccc2cccnc12)NNC(=O)Nc1ccccc1,0,0.29848024,12862 -75193,CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2,0,0.33097276,11434 -75199,Cc1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)nn1C,0,0.77742994,1133 -75206,O=C(NCc1ccco1)c1cnn2cccnc12,0,0.19488555,18946 -75207,O=C(CC1CCC1)NC(c1ccccc1)c1ccccc1,0,0.2892276,13283 -75215,S=C(NCc1ccco1)Nc1cc(-c2ccccc2)[nH]n1,0,0.39707345,8969 -75217,O=C(O)c1ccc(N2CCOCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.087467976,27055 -75223,O=C(Nc1ccncc1)c1ccccc1-c1ccccc1,0,0.23269257,16444 -75242,CCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C,0,0.29909626,12838 -75246,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(c2ccccc2)C1,0,0.46531656,6982 -75267,Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21,0,0.47994664,6631 -75273,Cc1cc(C)n2nc(SCC(=O)c3cccs3)nc2n1,0,0.17333671,20533 -75276,Cc1ccc(S(=O)(=O)NNC2=NCCCCC2)cc1,0,0.23676686,16199 -75285,Cc1ccc(C(C)C)c(OCCCNCc2cccnc2)c1,0,0.3799556,9575 -75295,COC(=O)c1c(NC(=O)C2C3CCC(C3)C2C(=O)O)sc2c1CCCCC2,0,0.3411536,11023 -75298,O=C(CCc1ccccc1)NC(=S)NCc1ccco1,0,0.43047014,7916 -75303,O=C(c1ccccc1)c1ccc(COC(=O)c2cnccn2)cc1,0,0.24091557,15920 -75304,CC(CN1CCCCC1)NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12,0,0.69614035,2283 -75305,O=C(C(=O)N1CCOCC1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.100403674,26170 -75306,O=C(CSCc1c(F)cccc1Cl)NCc1ccncc1,0,0.17274071,20592 -75320,COc1ccc(NC(=S)Nc2cnc3ccccc3c2)c(OC)c1,0,0.6200726,3594 -75331,O=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.4042496,8730 -75334,O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(CCc2ccccc2)CC1,0,0.76765513,1235 -75340,O=C(c1ccccc1)N1CCN(CC(O)Cn2ccc3ccccc32)CC1,0,0.16892695,20874 -75355,Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)no2)cc1,0,0.21301116,17687 -75369,O=C(Cc1ccccc1[N+](=O)[O-])NCCCN1CCOCC1,0,0.13813566,23308 -75372,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1,0,0.09601851,26485 -75374,O=c1c2ccccc2nnn1Cc1cccc2ccccc12,0,0.29140118,13178 -75382,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.20344935,18365 -75397,O=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,0,0.58876157,4214 -75405,O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1,0,0.23091139,16555 -75406,O=C(CCC1CCCCC1)Nc1ccc(C(=O)c2ccncc2)cc1,0,0.14509234,22752 -75421,Cc1cc(C)n(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1,0,0.49010462,6398 -75425,COc1ccc(OCCC(=O)NC2CCCCC2)cc1,0,0.21029593,17861 -75435,O=C(NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccccc1,0,0.22064303,17185 -75437,O=C(NCc1cccnc1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.18006398,20027 -75443,O=C1c2ccccc2C(O)(c2ccccc2)N1C1CC1,0,0.3044053,12605 -75450,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1,0,0.19905965,18658 -75458,CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1,0,0.4684686,6910 -75463,Oc1c(C2=NCCNC(C(F)(F)F)=C2)ccc2ccccc12,0,0.6593781,2879 -75470,CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccco1)Cc1[nH]c(=O)[nH]c1C(=O)OCC,0,0.12141597,24559 -75479,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1,0,0.64840394,3048 -75480,CC1CC(C)CN(CCOCCSc2ccc(Cl)cc2)C1,1,0.4660493,6959 -75484,N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=CN12,0,0.5187513,5715 -75493,O=C(NCCOc1cccc2cccnc12)c1cccs1,0,0.41979802,8230 -75495,COc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)NCc1ccccc1,0,0.27665883,13912 -75499,O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.20722584,18092 -75503,COc1ccc(Cc2[nH]n3c(=O)cc(C(C)C)nc3c2-c2ccccc2)cc1,1,0.74688023,1491 -75507,O=C(NC(=S)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3776798,9660 -75515,Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCCc3ccccc32)n1,0,0.63049746,3380 -75516,CC1=NN(C(=O)CCc2ccccc2)C(c2ccccc2)C1,0,0.20518276,18249 -75520,c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1,0,0.5177842,5743 -75531,O=C(NCc1ccccc1)c1ccc(CSc2ccccc2)o1,0,0.32022798,11920 -75534,O=C(NCc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.1949257,18944 -75554,O=C(NCCC1=CCCCC1)C(=O)NCCc1ccc(Cl)cc1,0,0.22587505,16881 -75556,c1ccn2cc(-c3ccc4c(c3)OCO4)cc2c1,0,0.4962629,6272 -75563,O=C(NCc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1,0,0.52657884,5538 -75567,CC1=NN(Cc2c[nH]c3ccccc23)C(C)(C)C1,0,0.38098437,9538 -75572,O=C(CSc1ccccn1)NCc1ccc2c(c1)OCO2,0,0.13649935,23441 -75577,CC1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1,0,0.34388092,10917 -75579,CS(=O)(=O)N(CC(=O)NC1CCCC1)C1CCCCC1,0,0.08090887,27485 -75581,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1,0,0.15993893,21581 -75594,Cc1ccc(N(Cc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)S(C)(=O)=O)cc1C,0,0.11804683,24791 -75606,Cc1cc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)no1,0,0.101921685,26049 -75616,Cc1cc(C)nc(Sc2ncnc(N)c2[N+](=O)[O-])n1,1,0.31270337,12259 -75620,COc1ccc(CCNc2nc(-c3ccncc3)cs2)cc1OC,0,0.37805974,9641 -75636,Cc1ccc2c(CC(=O)N3CCOCC3)coc2c1,0,0.096163884,26477 -75638,c1ccc(COc2cccc(CNCc3ccccn3)c2)cc1,0,0.399892,8872 -75639,O=C(NCc1cccnc1)c1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.49651283,6266 -75647,Cc1c(Nc2nc(C(F)(F)F)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.34637287,10829 -75654,CC1CCCN(CCOc2ccc3ccccc3c2Br)C1,1,0.2812473,13681 -75660,O=C(CCc1ccccc1)NCCSc1ccccc1,0,0.2389289,16063 -75662,O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.283423,13553 -75665,COc1ccc(C(=O)NC(=O)NC2(C(Cl)(Cl)Cl)OCCO2)cc1,0,0.28508493,13479 -75679,O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,0,0.11439872,25087 -75683,CNC(=O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O,0,0.5110585,5912 -75686,Cc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1,0,0.18262775,19831 -75687,CCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O,0,0.2575595,14933 -75689,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)NC1CCCCC1,0,0.21448088,17594 -75692,S=C(NCc1ccncc1)NC1CCCC1,0,0.15291242,22114 -75697,Cc1cc(NC(=S)Nc2cccc3ccccc23)n[nH]1,0,0.2894302,13273 -75709,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.09833887,26316 -75747,Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1,0,0.24937417,15408 -75760,Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3Sc3ccccc3)n2)s1,0,0.6195411,3605 -75761,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.23236863,16468 -75768,O=C(N/N=C/c1ccccc1C(=O)O)C(=O)N1CCCCC1,0,0.08228194,27384 -75773,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccccc2)c1C,0,0.6802049,2531 -75782,O=C(O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,0,0.07941517,27576 -75793,COc1ccc(-c2nc(SC(CC(=O)NCCO)c3cccs3)n[nH]2)cc1,0,0.09085976,26832 -75807,CC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1,0,0.4373453,7709 -75810,O=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1,0,0.159678,21602 -75817,COc1ccc(CCN2C(=O)CC(NNc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC,0,0.14215562,23011 -75819,Cc1c(N=C2N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.1375761,23344 -75837,COc1ccc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OC,0,0.12700628,24143 -75845,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCCCC2)cc1,0,0.28005898,13728 -75853,COc1ccc(CCNC2CC(=O)N(C3CCCCC3)C2=O)cc1OC,0,0.14841202,22473 -75867,O=C(NCc1ccncc1)C(=O)Nc1nc2ccccc2s1,0,0.21729004,17406 -75871,O=C(Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1,0,0.30710867,12484 -75876,Oc1[nH]c2ccccc2c1C1=NCCCCC1,0,0.37431562,9806 -75884,CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(F)cc2)C1,0,0.3914948,9161 -75896,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.16542684,21163 -75905,O=C(NCCN1CCOCC1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2,0,0.21487032,17566 -75915,COc1ccc(OCCC(=O)N2CCOCC2)cc1,0,0.06268555,28409 -75916,COc1ccc(OCCC(=O)NCCN2CCOCC2)cc1,0,0.12567106,24229 -75919,O=C(Cc1ccccc1)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.2637978,14587 -75932,c1ccc(-c2nc(N3CCCC3)nc3ccccc23)cc1,1,0.81683666,674 -75939,O=C(CSCc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.20885776,17973 -75943,Cc1nc2ccccc2n1CC(=O)NC1CCCC1,0,0.16283652,21367 -75947,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccco1,0,0.34630367,10833 -75950,O=C(CN1CCNCC1)NCCSc1ccc(Cl)cc1,0,0.26057243,14766 -75969,S=C(NC1CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.26652914,14455 -75970,O=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1,0,0.26341096,14616 -75974,O=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.23805276,16108 -75977,O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCC1,0,0.16736466,21015 -75985,O=C(NCc1ccco1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.20781432,18041 -75989,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1,0,0.12328446,24426 -75996,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.29085442,13207 -75997,COc1ccc(OC)c(-n2c(Cn3c(-c4ccccn4)nc4ccccc43)n[nH]c2=S)c1,0,0.59009975,4183 -76016,Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C2CC2)c(C(N)=O)c1C,0,0.36474553,10129 -76017,O=C(NC1CCCC1)C1CCN(c2cnccn2)CC1,0,0.18577299,19614 -76019,O=C(CNC1CCCCCC1)Nc1ccccc1N1CCOCC1,0,0.17747353,20205 -76020,Cc1cc(NCc2ccccc2)n2ncnc2n1,0,0.21984376,17237 -76033,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2)CC1,0,0.122986585,24453 -76036,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1cnc(N)s1,0,0.3171568,12061 -76037,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2C(=O)c2ccccc2F)cc1OC,0,0.59687144,4057 -76045,COC(=O)c1c(NC(=S)NN2CCOCC2)sc2c1CCCC2,0,0.4663011,6950 -76052,COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CCC2,0,0.31810185,12009 -76058,Nc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.58725494,4247 -76067,S=C(NC1CCCCC1)NN1CCOCC1,0,0.25042066,15358 -76079,O=C(N/N=C/C1CC2CCC1C2)c1c[nH]c2ccccc12,0,0.18531738,19646 -76087,S=C(NCCc1cnc[nH]1)NC1CCCC1,0,0.18560976,19625 -76092,CC(NCc1ccccc1OC1CCCC1)c1ccccc1,0,0.30322033,12656 -76095,Cc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1,0,0.40104175,8829 -76101,Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,1,0.8563938,330 -76103,O=C(c1cccc(OCc2ccccc2)c1)N1CCOCC1,0,0.123441234,24415 -76104,O=C(NCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3383359,11151 -76114,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.076221064,27762 -76120,O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2010589,18519 -76135,CCOc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl,0,0.61541855,3690 -76138,CCOC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)CC2)CC1,0,0.11458728,25073 -76145,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.18844429,19420 -76157,CN1CCCN(C(=O)C2CCCCC2)CC1,0,0.14362448,22879 -76169,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.28583625,13439 -76176,O=c1cc(CN2CCc3ccccc3C2)nc2sccn12,0,0.32880616,11534 -76180,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)C1CC1,0,0.27497938,13988 -76185,Cc1ccc(C(=O)NC2CC3CCCC(C2)N3C(=S)NCc2ccco2)cc1,0,0.12698703,24144 -76190,O=C(NC1CC2CCCC(C1)N2C(=S)NCCc1ccccc1)C1CC1,0,0.1595899,21610 -76191,O=C(OCc1ccccc1)C1=NNC2C(=O)N(Cc3ccccc3)C(=O)C12,0,0.28028274,13719 -76192,NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O,0,0.16148533,21473 -76203,O=C1NC(=O)C(=Cc2ccsc2)C(=O)N1,0,0.20906577,17955 -76212,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1,0,0.21785057,17374 -76222,Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)n2-c2ccccc2C)n1,0,0.47836202,6665 -76225,COc1ccc(NC(=O)CC2C(=O)N(Cc3cccs3)C(=S)N2C(C)C)cc1,0,0.2534212,15166 -76228,O=c1nc(Nc2ccc(OCc3ccccc3)cc2)sc2ncccc12,0,0.76735383,1237 -76234,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccs1,0,0.18301229,19805 -76235,O=C(CN1CCN(Cc2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.17314683,20557 -76238,O=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1,0,0.13656957,23433 -76263,O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1ncn[nH]1,0,0.38290653,9473 -76265,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1,0,0.2517263,15276 -76273,S=c1nc(C2CCCCC2)[nH]c2ccccc12,0,0.23345223,16404 -76275,C=CCN(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1ccccc1F,0,0.11038373,25403 -76286,CCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccc(F)cc1,0,0.37749612,9672 -76305,CCN1C(=O)CC(c2cccnc2)=Nc2ccccc21,0,0.37541315,9763 -76316,CN(C)c1ccc(C(=O)NC2(N3CCC3=O)CCCC2)cc1,0,0.15548919,21939 -76317,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1,0,0.26019862,14787 -76321,CC1=CC(C)(C)N(C(=O)CNC2CCCCC2)c2cc(C)ccc21,0,0.32007658,11929 -76322,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)C1CCCC1,0,0.063380875,28381 -76347,CN(C)c1ccc2c3c(ccc(N(C)C)c13)COC2,0,0.59641296,4064 -76362,S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1,0,0.19986223,18612 -76364,Cc1nc2cc(Nc3ccncc3)ccc2s1,0,0.19997808,18603 -76366,O=C1CC(NN2CCCCC2)C(=O)N1c1ccccc1,0,0.18577331,19613 -76370,O=C(c1cccnc1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.21502265,17560 -76372,S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,0,0.5002814,6188 -76388,CCn1c(N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)nc2ccccc21,0,0.5009603,6169 -76389,O=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2,0,0.16456161,21244 -76392,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,0,0.19397473,18999 -76406,C=CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.06715161,28218 -76409,CCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1,0,0.35843104,10378 -76416,O=C(CCC(=O)NNC(=O)Cc1ccccc1)NCc1ccccc1,0,0.20543484,18234 -76431,Cn1ncc(Cl)c1C(=O)NCc1ccco1,0,0.14678386,22609 -76434,O=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccccc1,0,0.33332923,11339 -76475,COc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1,0,0.21414824,17616 -76495,COc1ccc(CCNC(=O)C(=O)N2CCCC2)cc1OC,0,0.060330544,28507 -76505,CSc1nc2n(n1)C(C)C1=C(CCCC1=O)N2,0,0.20399734,18333 -76515,NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42,0,0.29819041,12873 -76520,O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12,0,0.7961452,892 -76522,O=C(NC1CCCCC1)N1CCN(Cc2ccco2)CC1,0,0.1439508,22846 -76536,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCCO1,0,0.10100377,26118 -76543,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3)N2C=C1,0,0.11675032,24916 -76544,Cc1ccc2nc(NCCNC(=O)c3ccncc3)c(C)cc2c1,0,0.41108248,8502 -76550,O=C(c1ccccc1)N1N=C(c2ccco2)CC1c1cccs1,0,0.4040309,8739 -76558,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2c(ccc3ccccc32)o1,1,0.96243155,2 -76562,COc1ccc(OC)c(NC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)c1,0,0.3260446,11645 -76583,CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCC(Cc2ccccc2)CC1,0,0.2049462,18266 -76587,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccn1,0,0.11126757,25340 -76593,O=C(CC1CS(=O)(=O)CC1CC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2,0,0.17645146,20276 -76595,c1ccc(C(c2ccccc2)N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1,0,0.14934628,22395 -76597,COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1,0,0.7909842,957 -76599,N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCCN1CCOCC1)OCO3,1,0.63731384,3247 -76600,Cc1ccc(-c2nnn(CC(=O)N(C)C3CCCCC3)n2)o1,0,0.0860837,27155 -76601,O=C(c1ccco1)N(Cc1ccccc1)Cc1ccccn1,0,0.26495978,14529 -76602,CC1=CC(C)(C)N(C(=O)CNC2CCCC2)c2cc(C)ccc21,0,0.33747125,11182 -76606,O=C(NCc1ccncc1)NC1CCCCC1,0,0.1650849,21199 -76616,O=c1cc(CN2CCCCCC2)nc2sccn12,0,0.20561264,18213 -76630,CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1,0,0.17356306,20517 -76638,Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=S,0,0.32346073,11762 -76639,C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.44886845,7409 -76661,C=C(C)C1CC=C(C)/C(=N/NC(=O)CCCNc2cccc(C)c2)C1,0,0.23268314,16445 -76663,CN(C)c1nc(OCCNC(=O)Nc2ccccc2)nc(N2CCCCC2)n1,0,0.18547225,19635 -76677,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.23622727,16232 -76683,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccn[nH]2)cc1OC,0,0.11559394,25001 -76712,CC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.38307133,9464 -76736,COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)nc1,0,0.63898325,3221 -76737,CC(=O)Oc1cc2c(cc1Cl)C(c1cccs1)CC1(CC(C)(C)NC(=S)N1)O2,0,0.47074088,6846 -76739,Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2,0,0.47976026,6635 -76759,CC(C)(C)c1nc(SCC(=O)NCc2cccs2)c2ccccc2n1,0,0.61640275,3672 -76764,Cc1ccc(NC(=O)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1,0,0.2025043,18421 -76768,Cc1ccc(-c2nc3sc(C#N)c(N)n3c(=O)c2C#N)cc1,0,0.7777493,1131 -76785,O=S(=O)(c1ccc(NC(=S)NC2CC2)cc1)N1CCOCC1,0,0.15285206,22122 -76787,CC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O,0,0.295603,12990 -76794,O=C1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1,0,0.5148559,5824 -76797,CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1,0,0.46438727,7002 -76799,O=c1[nH]c2ccccc2nc1/C=C(\O)c1cccs1,0,0.7027219,2177 -76802,c1cncc(C(c2nnnn2C2CCCCC2)N2CCCCC2)c1,0,0.11572771,24993 -76808,Cc1sc(NC(=O)CN(CCc2ccccc2)C(=O)C2CC2)c(C(N)=O)c1C,0,0.32923478,11506 -76852,CCCc1nnc(SCC(=O)N2CCCC2)n1Cc1ccco1,0,0.10754994,25630 -76854,ClCC1CSC(=NC23CC4CC(CC(C4)C2)C3)O1,0,0.63792616,3240 -76855,CCn1c2ccccc2c2cc(CNCc3ccc(OC)cc3OC)ccc21,1,0.86575913,268 -76859,O=C(CCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,0,0.19826561,18707 -76866,Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2,0,0.43693262,7719 -76868,CN1C(=O)C(N=Nc2ccccc2C(=O)O)N(C)C1=S,0,0.081847966,27418 -76872,O=C(c1ccco1)c1coc2c1cc(O)c1ccccc12,0,0.70172787,2194 -76895,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.4056413,8697 -76905,Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1,0,0.46046138,7099 -76979,Cn1c(=O)c2c(nc(N/N=C/c3ccco3)n2C)n(C)c1=O,0,0.33642986,11225 -76981,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,0,0.10173876,26064 -76986,COc1ccc2nc(C)cc(SCC(=O)N3CCCCC3)c2c1,0,0.23705691,16178 -76994,O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.32314745,11784 -76996,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2,0,0.46944517,6882 -76997,CC1CC(CCC(=O)NC(=S)Nc2ccc(Cl)cn2)C(=O)O1,0,0.21677442,17445 -77025,O=C(O)COc1ccc(/C=N/NC(=O)COc2nsnc2N2CCOCC2)cc1,0,0.16840057,20912 -77053,O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,0,0.123947114,24375 -77058,CCc1cc(-c2n[nH]c(C)c2-c2nc(C)cs2)c(O)cc1OC,0,0.7476967,1485 -77076,Cn1c(O)c(C=NC2CCCCC2)c(=O)[nH]c1=S,0,0.28290898,13583 -77086,Oc1ccc(Cl)cc1C1=NNC(c2cc(Br)cc3c2OCOC3)C1,0,0.9027078,96 -77089,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1,0,0.19762978,18758 -77103,Cn1ncc(Cl)c1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.40278426,8768 -77108,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1cccs1,0,0.037083507,29111 -77117,O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17610766,20309 -77118,CC1(C)CC(=O)C(C2=NC3(CCCCC3)Cc3ccccc32)=C(O)C1,0,0.5164894,5775 -77121,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc3ccccc23)cc1,0,0.49604794,6278 -77139,Cc1cc(N/N=C/c2c[nH]c3ccccc23)c2ccccc2n1,0,0.8858753,168 -77148,O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1,0,0.11208128,25272 -77171,N#Cc1c(-c2cccs2)nc(SCc2ccc(Cl)cc2)[nH]c1=O,0,0.7163707,1970 -77186,O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1,0,0.22510746,16922 -77192,CCOc1ccc(CC(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.38047874,9552 -77201,C[N+]1(CC(=O)OCCCC2CCCCC2)CCCC1,0,0.2500864,15378 -77203,Cc1nn(-c2ccccc2)cc1C(c1c(N)[nH]c(=S)[nH]c1=O)c1c(N)[nH]c(=S)[nH]c1=O,0,0.29680115,12932 -77221,O=C1C(=O)N(CC(=O)N2CCCC2)c2ccccc21,0,0.14941986,22387 -77242,COc1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cc2c1OCO2,0,0.0849202,27225 -77247,Cc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)s1,0,0.09365414,26654 -77256,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2ccccn2)C1,0,0.041805234,29040 -77257,OCCC1CN(C2CCSCC2)CCN1C1CCCC1,0,0.15578642,21919 -77259,O=C(c1ccco1)N1CCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.055572074,28678 -77260,O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCCc1ccccn1,0,0.12199017,24520 -77265,OCCC1CN(Cc2cn[nH]c2C2CCCCC2)CCN1C1CCCC1,0,0.102816455,25967 -77267,COCC1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,0,0.15987647,21584 -77269,COc1cccc2c1OCC(CN1CCN(CCC(C)C)C(CCO)C1)=C2,0,0.26838493,14340 -77274,Cc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1,0,0.4241571,8101 -77280,S=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,0,0.1689503,20872 -77283,COC(=O)c1sccc1NC(=O)C1CCCCC1C(=O)O,0,0.15224652,22179 -77288,N#CC1c2ccccc2CCN1C(=O)C1CCCCC1,0,0.3211022,11879 -77290,O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1,1,0.5191063,5703 -77302,O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26237303,14667 -77312,O=C(CCc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.08390686,27291 -77315,O=C(O)CC1S/C(=N/N=C/C2CC=CCC2)NC1=O,0,0.20363636,18354 -77317,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)NC3CCCCC3)n2C)n(C)c1=O,0,0.15227668,22177 -77356,CN(Cc1cccnc1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.63491917,3285 -77361,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)o1,0,0.03940134,29082 -77364,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCC2)C(CCO)C1,0,0.1840456,19741 -77365,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C,0,0.45091325,7346 -77369,CC(C)N(Cc1nc(-c2ccc3c(c2)OCO3)no1)CC1CCC(=O)N1,0,0.116501376,24931 -77385,Cn1ccnc1C1CCCCN1Cc1nc(Cc2ccccc2F)no1,0,0.24629712,15591 -77387,C[C@H]1C(=O)N(C)CCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.430969,7900 -77391,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3nsnc3c2)C1,0,0.41517112,8367 -77395,S=C(NCC1CCCO1)Nc1ccc(Nc2ccccc2)cc1,0,0.31076756,12342 -77397,S=C(NCCc1ccncc1)Nc1cccc2ccccc12,0,0.14309324,22930 -77399,S=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.18919717,19360 -77400,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccccn2)C1,0,0.16714552,21040 -77401,CC1(C(=O)NNC(=S)NCc2ccco2)CC1(Cl)Cl,0,0.29821277,12872 -77405,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.071962975,27975 -77416,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3n2)cc1,0,0.22618441,16864 -77418,CCOC(=O)CC1COCCN1Cc1cn[nH]c1-c1ccc2c(c1)OCO2,0,0.25485104,15082 -77422,COc1ccc(-c2[nH]ncc2CN(C)Cc2ccccn2)c(OC)c1,0,0.51778203,5744 -77427,O=C(C1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1)N1CCOCC1,0,0.03507896,29145 -77435,Cc1ccsc1C(=O)C1CCCN(Cc2ccc(-n3cccn3)cc2)C1,0,0.19179048,19162 -77437,Cc1cccc(N2CCN(Cc3nc(CC4CC4)no3)CC2)n1,0,0.156461,21855 -77439,c1cnc(-c2noc(CN3CCN(C4CCCC4)CC3)n2)cn1,0,0.10256561,25987 -77444,COc1cccc2c1OCC(CN1CCN(C3CCCCC3)C(CCO)C1)=C2,0,0.20358619,18358 -77445,COc1ccc(CC2(CO)CCN(Cc3ccc4nsnc4c3)CC2)cc1,0,0.53889805,5268 -77446,CCc1cc(C(=O)N2CCCC(CNC(=O)c3ccc(-c4ccccc4)cc3)C2)no1,0,0.32844567,11553 -77447,CCOc1ccc(NC(=S)Nc2ccccc2C2CC2)cc1,0,0.51508576,5816 -77449,C1CC1Cc1noc(CN2CCN(CC3CC3)CC2)n1,0,0.0812129,27459 -77450,CC(Cc1cccnc1)NC(=O)CCc1nnc(-c2ccccc2)o1,0,0.12998861,23918 -77453,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1,0,0.07982293,27558 -77458,O=C1CCCN1CC1CCCN(Cc2nc(COc3ccccc3)no2)C1,0,0.060775105,28493 -77463,COc1ccc(-c2[nH]ncc2CN2CCCN(c3ccccc3)CC2)c(F)c1,0,0.68493235,2460 -77467,CC(C)C1=NOC(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)C1,0,0.05940873,28540 -77470,OCCC1CN(Cc2ccc3nonc3c2)CCN1Cc1ccsc1,0,0.35753983,10417 -77472,Cn1cc(CN2CCC(C(=O)N3CCCC3)CC2)c(-c2ccccc2F)n1,0,0.10074553,26145 -77473,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.17292929,20570 -77474,OCCC1CN(Cc2nc3c(s2)CCCC3)CCN1Cc1ccsc1,0,0.22744073,16785 -77482,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1ccccn1,0,0.1756902,20332 -77489,CC(=O)c1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cs1,0,0.23805352,16107 -77492,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)n1,0,0.15969294,21600 -77499,CC(c1nccs1)N(C)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.2007093,18547 -77505,Cc1ccc(CN2CCN(Cc3ccccc3-c3ccco3)CC2CCO)o1,0,0.39834496,8929 -77506,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCCn2cncn2)C1,0,0.04228943,29029 -77508,CN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C1CCOCC1,0,0.039542112,29080 -77509,Cc1ncc(CN2CCN(CCc3ccccc3)C(CCO)C2)s1,0,0.21758968,17390 -77512,CCn1ncc(NC(=S)Nc2ccc(OC)c(OC)c2)c1C(N)=O,0,0.3559083,10483 -77515,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1,0,0.052843057,28775 -77528,O=C(c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1)N1CCOCC1,0,0.09973864,26212 -77538,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cccnc23)C1,0,0.55007297,5012 -77540,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123,0,0.28658864,13406 -77555,Cc1ccsc1C(=O)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.13789412,23328 -77559,Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4cnccn4)no3)c2)n1,0,0.2037617,18345 -77561,OCCC1CN(CCCn2cccn2)CCN1C1CCCCC1,0,0.10420338,25867 -77562,COc1ccc(Cc2noc(CN3CCN(Cc4csc(C)n4)CC3)n2)cc1OC,0,0.1943725,18978 -77567,CN(Cc1cn(C)nc1-c1ccccc1F)C1CCOC1,0,0.102058515,26039 -77569,COc1cc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)ccc1F,0,0.15366589,22050 -77571,Fc1ccc(-c2[nH]ncc2CN(CC2CCC2)CC2CCCO2)c(F)c1,0,0.35956517,10336 -77572,O=S(=O)(c1cccc2nonc12)N1CCCCCC1,0,0.15274952,22133 -77578,Cc1ccc(CN2CCN(Cc3ccncc3)CC2CCO)o1,0,0.22754681,16778 -77580,CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1,0,0.31607774,12112 -77588,COCC1CCN(Cc2nc(COc3ccccc3)no2)C1,0,0.09634393,26460 -77591,O=C(NC1CC1)C1CCN(C2CCN(C(=O)/C=C/c3cccc(F)c3F)CC2)CC1,0,0.21846612,17328 -77593,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccccn2)CC1,0,0.26714256,14416 -77596,C[C@@H]1CN(Cc2nc(-c3cnccn3)no2)C[C@H](C)O1,0,0.09746543,26385 -77598,CCC1CCCCN1C(=O)CCc1nnc(C2CCCCC2)o1,0,0.14455284,22798 -77613,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1CCc1ccccc1,0,0.13501722,23554 -77614,COc1cccc(-n2cc(CNCc3cn(C)nc3-c3ccccc3F)cn2)c1,0,0.62657505,3469 -77615,CN(Cc1nc(-c2cnccn2)no1)C1CC(C)(C)NC(C)(C)C1,0,0.07636632,27750 -77622,CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.59469897,4095 -77635,O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCOCC1,0,0.08393159,27288 -77637,FC(F)(F)c1cccc(Cn2cnc(NC(=S)NCCc3ccccc3)n2)c1,0,0.45287508,7296 -77650,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1,0,0.43147025,7887 -77651,O=C(NCc1nc(-c2ccccc2)cs1)c1ccccc1,0,0.34122437,11018 -77660,Cc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1CNC(=O)NC1CCCCC1,0,0.22331277,17022 -77666,O=C1NC(=O)C(CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1,0,0.18270616,19823 -77672,S=C(Nc1ccc2c(c1)OCO2)N1CCCC1,0,0.11049182,25393 -77688,O=C(Cc1ccccc1)NC(c1ccco1)c1c(O)ccc2ccccc12,0,0.7103377,2067 -77694,O=C(NCCCN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.15795462,21732 -77703,COc1ccc(CCNC(=O)C(=O)NCc2cccs2)cc1OC,0,0.14729184,22569 -77704,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.14759262,22541 -77709,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1,0,0.19039556,19272 -77715,C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCCC1,0,0.07000243,28071 -77716,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCCC3)c(=O)c2c1,0,0.59669316,4059 -77725,O=C(Cc1cccs1)NNC(=S)NCc1ccco1,0,0.3115938,12308 -77727,COC(=O)c1sccc1NC(=S)NCc1ccc(Cl)cc1,0,0.3868831,9347 -77743,Cc1ccc(SCCC(=O)NC2CC2)cc1,0,0.18621607,19575 -77753,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCOCC2)CC1,0,0.11018474,25418 -77756,CC(C)CCc1noc(CN2CCN(CC(=O)NC(C)C)CC2)n1,0,0.09207116,26757 -77757,Cc1cc(C)n(CCN(C)Cc2cn(C)nc2-c2ccccc2F)n1,0,0.35829577,10385 -77759,O=C(CCC1CCCN(C(=O)CCCc2ccccc2)C1)N1CCN(c2ccccn2)CC1,0,0.075542055,27796 -77760,OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccncc2)CC1,0,0.16959016,20820 -77765,CN1N=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)CCC1=O,0,0.11725245,24872 -77768,CN(Cc1cccc2ccccc12)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.4029012,8765 -77769,CSc1ccc(C(=O)C2CCCN(CCCn3cccn3)C2)cc1,0,0.21051982,17840 -77771,c1ccc(OCCN2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1,0,0.18806836,19440 -77779,COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CCn2ccnc2C)c(F)c1,0,0.60469866,3887 -77780,O=C(c1cccnc1)C1CCCN(Cc2nc(-c3cnccn3)no2)C1,0,0.086768314,27108 -77781,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCN(c2ccccc2)CC1,0,0.080735326,27498 -77783,CN(Cc1nc(-c2cnccn2)no1)Cc1n[nH]c2c1CCCCC2,0,0.2170034,17432 -77789,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCCO1,0,0.1746845,20420 -77791,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1,0,0.09753336,26382 -77796,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)nc2c1CCCC2,0,0.11129659,25335 -77801,Cc1cc(-n2cccn2)ccc1CN1CCN(CC(C)C)C(CCO)C1,0,0.24928495,15413 -77802,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2cnccn2)CC1,0,0.19035311,19277 -77805,COc1ccc2cc(C(=O)C3CCCN(Cc4cnc(C)s4)C3)ccc2c1,0,0.45052218,7355 -77806,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1C1CCCCC1,0,0.09014057,26881 -77807,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2n[nH]c(C)n2)n1,0,0.4600343,7110 -77811,CC(=O)c1cc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cs1,0,0.17579544,20325 -77813,O=C(c1ccco1)N1CCN(Cc2cn[nH]c2-c2cccc3ccccc23)CC1,0,0.5653241,4684 -77814,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3ccccn3)CC2)c(F)c1,0,0.4919944,6367 -77815,O=C(NCC1CCCN(C(=O)CN2CCCCC2)C1)c1ccccc1Cl,0,0.11036266,25404 -77822,Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1,0,0.6513753,2998 -77825,O=C(Nc1ccc2c(c1)CN(C(=O)CCCn1cncn1)CC2)c1ccncc1,0,0.08106014,27474 -77828,O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1,0,0.09698649,26414 -77829,Cc1ccc2[nH]c(CN3CCC(CO)(CC4CCCCO4)CC3)c(C)c2c1,0,0.43531397,7767 -77831,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3nc4ccccc4s3)o2)c1,0,0.20135652,18496 -77832,Cc1ccc(CN2CCN(Cc3cn(C)nc3-c3ccccc3)CC2CCO)o1,0,0.3203636,11912 -77836,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC1CC1,0,0.62549806,3498 -77839,CC(C)NC(=O)C1CCN(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.0541802,28726 -77846,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(Oc4ccccc4)c3)N3CCC[C@@]123,0,0.18770342,19462 -77847,CN(Cc1ccsc1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.17805727,20169 -77853,CN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.077423036,27689 -77860,CC(C)N1CCN(C2CSCCSC2)CC1CCO,0,0.23686409,16192 -77861,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(C3CCCCO3)s2)CC1,1,0.30044964,12775 -77863,Cc1cccn2c(CNCCSc3nccn3C)c(C(=O)N3CCCCC3)nc12,0,0.111442104,25321 -77864,CCCCN(C)C(=O)c1nc2ccccn2c1CN(C)Cc1csc(C)n1,0,0.25205123,15257 -77865,CC(C)CCc1noc(CN(CC2CCC2)CC2CCCO2)n1,0,0.2209835,17164 -77867,OCCC1CN(Cc2ccc3c(c2)CCO3)CCN1Cc1ccc(F)cc1,0,0.41531858,8364 -77870,COc1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1OC,0,0.28728285,13377 -77873,O=C(c1cccc2ccccc12)C1CCCN(C2CCC2)C1,0,0.2008789,18532 -77874,Cc1cccn2c(CN(C)CC3Cc4ccccc4O3)c(C(=O)N3CCCCC3)nc12,0,0.34927043,10721 -77875,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]123,1,0.26496908,14528 -77877,Cc1ccc(-c2[nH]ncc2CNCCOc2cccnc2)cc1C,0,0.52762365,5515 -77879,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC1CCCC1,0,0.11388331,25128 -77881,OCCC1CN(Cc2cnc(-c3ccccc3)s2)CCN1C1CCCCC1,0,0.21912165,17289 -77882,CC(C)N1CCN(Cc2ccc3c(c2)OCCO3)CC1CCO,0,0.2602061,14786 -77887,O=C(NC1CCCC1)c1cc(COc2ccc3ncccc3c2)on1,0,0.44941837,7386 -77888,CC(CCCC(C)(C)O)NC(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.52757835,5517 -77889,C1CC(CN2CCOCC2)CN(c2nc3nonc3nc2N2CCSCC2)C1,0,0.19202204,19139 -77895,C1CN(c2nc3nonc3nc2N2C[C@H]3CC[C@H]2C3)CCS1,0,0.17852291,20137 -77897,CN(Cc1nc(C2CC2)no1)Cc1cccc2ccccc12,0,0.2877787,13351 -77899,CN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(F)c2)no1,0,0.39865407,8916 -77902,Cc1oc(-c2cccs2)nc1CN1CCN(C2CCCC2)C(CCO)C1,0,0.1473739,22554 -77904,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cccnc2)CC1,0,0.23192376,16500 -77909,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.10167772,26066 -77914,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCCn1cccn1,0,0.04112699,29054 -77916,COc1ccc(-c2[nH]ncc2CN(C)CCc2c(C)n[nH]c2C)c(F)c1,0,0.43717766,7713 -77919,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)CC3CCCC3)CC2)CC1,0,0.071431786,28008 -77920,CC1=C(CCN2CCN(C(C)C)C(CCO)C2)C(C)(C)CCC1,0,0.1897408,19322 -77921,CN(Cc1ccccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.6217816,3566 -77922,CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)C1CCOC1,0,0.36293763,10198 -77931,O=C(c1ccccn1)C1CCCN(Cc2nc(Cc3cccc(F)c3)no2)C1,0,0.14767449,22531 -77932,Cn1cc(CN2CCN(c3ncccn3)CC2)c(-c2cccc(Cl)c2)n1,1,0.3331181,11351 -77937,C/C(=C\c1ccco1)CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.29257923,13130 -77938,CN(Cc1cn[nH]c1-c1ccc2c(c1)OCO2)C1CCOCC1,0,0.27219084,14123 -77939,CC(C1CCN(Cc2nc(C3CC3)no2)CC1)N1CCOCC1,0,0.12779683,24080 -77941,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCOc2cccnc2)cc1,0,0.3731562,9846 -77947,Cc1ncc(CN2CCC(CO)(CCOc3ccccc3)CC2)s1,0,0.18141082,19931 -77953,Cc1ccc2c(C)c(C(=O)N3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)oc2c1,0,0.13815908,23307 -77954,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC(N2CCOCC2)CC1,0,0.19413397,18990 -77956,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc[n+]([O-])c2)C1,0,0.2815129,13669 -77957,CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)CC1COCCO1,0,0.29236633,13141 -77958,O=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)c2cnccn2)C1,0,0.06254292,28415 -77962,Cc1nc(CN2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cs1,0,0.40626487,8676 -77963,O=C(C1CC=CCC1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.15070316,22283 -77964,CN(Cc1cnccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.4707465,6845 -77966,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123,0,0.15134688,22241 -77978,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCSCC1,0,0.17562784,20340 -77979,COc1cc(-c2[nH]ncc2CN2CCc3sccc3C2)cc(OC)c1OC,0,0.7635107,1278 -77983,CN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)C(C1CC1)C1CC1,0,0.113858044,25132 -77987,Cc1cccc(-n2ccnc2CN2CCN(C(C)C)C(CCO)C2)c1,0,0.2296392,16641 -77991,CC(C)CN1CCNC(=O)C1CC(=O)NCCCN1CCCc2ccccc21,0,0.082478635,27372 -77993,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,0,0.20352827,18361 -77996,CN(C)C(=O)N1CCC(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)CC1,0,0.08402265,27286 -78006,COC(=O)c1ccc(-c2noc(CN(C)CC3CCCCO3)n2)cc1,0,0.14086428,23099 -78012,CCOC(=O)C1CCCN(C2CCN(Cc3nc(Cc4ccccc4)no3)CC2)C1,0,0.06664996,28240 -78016,OCCC1CN(Cc2nc3ccccc3s2)CCN1CCc1ccccc1,0,0.43244323,7852 -78018,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCCCC1,0,0.07605365,27769 -78019,CC(C)c1cc(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)on1,0,0.18019246,20015 -78027,CCOC(=O)C1(CC2CCCCO2)CCN(C2CCSCC2)CC1,0,0.16528451,21182 -78028,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C2CC2)C1,0,0.13648179,23444 -78029,COc1ccc(-c2[nH]ncc2CN(C)Cc2cnccn2)c(OC)c1,0,0.40929344,8560 -78030,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1,0,0.30024338,12790 -78031,Cc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)s1,0,0.15489668,21976 -78032,Cc1nc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)cs1,0,0.49634573,6270 -78033,O=C(c1ccccc1)C1CCCN(Cc2nc(-c3cnccn3)no2)C1,0,0.07502398,27818 -78035,Cc1cc(C)c(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(-n2cccn2)c1,0,0.42169017,8171 -78036,Cc1cccn2c(CN[C@@H]3CCCC[C@H]3c3ccccc3)c(C(=O)N3CCOCC3)nc12,0,0.109094,25519 -78037,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1C1CCCCC1,0,0.19126964,19204 -78038,O=C(c1ccco1)N1CCCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.05277302,28781 -78039,CCCCN(C)C(=O)c1nc2ccccn2c1CNCCCn1ncc2ccccc21,0,0.1893642,19348 -78040,CN(C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)C1CCOCC1,0,0.19496085,18942 -78043,c1ccc(OCc2noc(CN3CC[C@@H]4CCCC[C@H]4C3)n2)cc1,0,0.11263721,25227 -78046,C1CN(c2nc3nonc3nc2N2CCSCC2)CCO1,0,0.25150532,15295 -78047,Cc1cccc2[nH]c(CN(C)C(=O)CC3C(=O)NCCN3CC(C)(C)C)nc12,0,0.13051334,23874 -78050,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCCn1ccnc1,0,0.04940969,28869 -78054,COC1CCN(C(=O)CC2C(=O)NCCN2CC2CCCCC2)CC1,0,0.05670122,28638 -78061,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C/C=C/c2ccccc2)CC1,0,0.47498837,6753 -78063,CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4)s3)CC2CCO)CC1,0,0.19458115,18963 -78064,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1,0,0.09517954,26550 -78069,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C(=O)c2cccs2)CC1,0,0.17123452,20699 -78070,CN(C)c1ncc(CN2CCC(CO)(CCCc3ccccc3)CC2)s1,0,0.30770594,12460 -78072,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1,0,0.10333705,25932 -78090,CC(C)NC(=O)C1CCN(C2CCN(C(=O)/C=C/c3cccs3)CC2)CC1,0,0.2906516,13217 -78096,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)o1,0,0.116263695,24945 -78097,CC(C)CN1CCC(CN(C)Cc2nc(-c3cnccn3)no2)CC1,0,0.23141682,16523 -78099,CN1CCCCCC1C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.039759435,29075 -78102,Cc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)o1,0,0.6494041,3028 -78103,Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)CC(O)CO)c(C)s1,0,0.59396577,4108 -78104,O=C1CCCN1CCC1CCCCN1Cc1nc(COc2ccccc2)no1,0,0.09594981,26488 -78106,Cc1ccsc1C(=O)C1CCCN(Cc2cccc(-n3cccn3)c2)C1,0,0.17323895,20548 -78107,O=C1NCCN(Cc2ccoc2)C1CC(=O)N(Cc1ccccc1)CC1CCC1,0,0.10208231,26036 -78113,COc1ccc(-n2cc(CN[C@H]3CCCCNC3=O)c(-c3cccc(F)c3)n2)cc1,0,0.47376135,6781 -78114,CN(Cc1nc(-c2cnccn2)no1)Cc1cccc2ccccc12,0,0.2291501,16669 -78115,OCCC1CN(Cc2nc3ccccc3s2)CCN1C1CCCC1,0,0.20334718,18373 -78117,Cc1nnc(CN(C)Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)o1,0,0.48091885,6615 -78119,CCOC(=O)C1(CCOC)CCN(Cc2ccc3nonc3c2)CC1,0,0.2807974,13694 -78121,O=C1NCCN(Cc2ccc(F)cc2)C1CC(=O)N1CC=C(c2ccccc2)CC1,0,0.19104859,19212 -78122,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccn2-c2nccs2)CC1,0,0.16880187,20884 -78125,Cc1cccc(-n2cc(CNCCc3nc(C)cc(C)n3)c(-c3cccc(F)c3)n2)c1,1,0.52302974,5612 -78131,CCN(CCn1cccn1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.054337315,28718 -78133,COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1,0,0.1309266,23845 -78137,COc1ccc(-c2[nH]ncc2CN2CCCN(C(=O)c3ccco3)CC2)cc1F,0,0.44444567,7535 -78138,Cc1ccccc1-c1ncc(CN2CCN(C3CCCCC3)C(CCO)C2)cn1,0,0.16993825,20791 -78141,Fc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1,0,0.57703215,4446 -78142,Cc1ccc(CN2CCNC(=O)C2CC(=O)N2CCN(c3ncccn3)CC2)o1,0,0.061622307,28455 -78146,Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)nn1C,0,0.18802157,19444 -78149,CSc1ccccc1C(=O)C1CCCN(Cc2ccncc2)C1,0,0.12666777,24160 -78151,O=C(c1nc2ccccn2c1CNCC1OCCc2ccccc21)N1CCOCC1,0,0.17815517,20161 -78152,COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN14)CO2,0,0.58411914,4313 -78153,COc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccc(NC(C)=O)s1,0,0.749614,1459 -78154,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2nn(C)c(=O)c3ccccc23)n1,0,0.31415638,12194 -78155,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123,0,0.1610956,21501 -78156,CC(C)CCc1noc(CN(C)CCC2CCOCC2)n1,0,0.18676274,19533 -78157,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)cs1,0,0.12884152,24019 -78161,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123,0,0.26040167,14777 -78164,COc1ccc(-c2[nH]ncc2CN2CCC(c3ccncc3)CC2)cc1F,0,0.34256142,10968 -78165,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)c1,0,0.2321923,16479 -78166,CC(C)N1CCC(N2CCN(Cc3ccc(Oc4ncccn4)cc3)CC2CCO)CC1,0,0.14189759,23030 -78167,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(Cc1ccncc1)CC1CCCO1,0,0.24287708,15797 -78173,OCCC1CN(Cc2cccc3nonc23)CCN1Cc1ccsc1,0,0.27359274,14053 -78175,Cn1ccnc1C(=O)C1CCCN(Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.64626783,3089 -78178,Cc1c(CN(C)Cc2cn(C)nc2-c2ccccc2F)[nH]c2ccccc12,1,0.5921374,4147 -78189,O=C(c1ccccc1-n1cccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.33729696,11187 -78190,O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.5598493,4820 -78192,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cn3ccccc3n2)c(F)c1,0,0.63620937,3264 -78198,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1,0,0.20986292,17885 -78201,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccn2-c2ccccn2)CC1,0,0.20868006,17984 -78204,O=C(CCC1CCCN(c2ncccn2)C1)N1CCN(c2ccccn2)CC1,0,0.1528924,22117 -78205,CC(C)N1CCC(N2CCN(CC#Cc3ccccc3)CC2CCO)CC1,0,0.18118264,19950 -78208,O=C(c1cc(F)ccc1F)C1CCCN(CCCc2ccccc2)C1,0,0.25423855,15116 -78209,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCCc1cccnc1,0,0.05400536,28735 -78210,Cc1cc(C)c([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c(-n2cccn2)c1,0,0.21335076,17666 -78213,CC(C)N1CCC(N2CCN(Cc3ccc4nonc4c3)CC2CCO)CC1,0,0.24859996,15458 -78215,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCOc2ccccc2C1,0,0.062171843,28432 -78216,COc1ccc2cc(C(=O)C3CCCN(C(=O)CSc4nnc(C)o4)C3)ccc2c1,0,0.16733076,21023 -78218,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCCCC2=O)CC1,0,0.064908594,28322 -78222,Cc1ccc(C2(c3noc(CN4CCOCC4)n3)CCCC2)cc1,0,0.14548518,22718 -78226,O=C(CC1C(=O)NCCN1CC1CCCCC1)NC1(c2ccccc2)CC1,0,0.10315659,25937 -78232,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123,0,0.2417361,15877 -78236,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccccn2)CC1,0,0.24992189,15386 -78239,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3c2OCO3)CC1,0,0.28404585,13518 -78242,C=CCN1CC(C(=O)N2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)CC1=O,0,0.08948368,26935 -78247,COc1cccc(CNC(=O)CCC2CCCN(C(=O)CCn3cncn3)C2)c1,0,0.17104487,20713 -78254,CN(CCOc1ccccc1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.05986301,28524 -78261,Cc1cnc(CNC(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)cn1,0,0.083001025,27345 -78262,COc1ccc(-c2[nH]ncc2CN(C)CCCN2CCOCC2)cc1F,0,0.26525405,14517 -78265,NC(=O)C1(N2CCCCC2)CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.097657755,26376 -78268,c1ccc(C(c2ccccc2)N2CCN(Cc3nc(-c4cnccn4)no3)CC2)cc1,0,0.18124238,19944 -78270,COc1cccc(CN2CCN(C(=O)CCc3nnc(C4CCCCC4)o3)CC2=O)c1,0,0.08076133,27495 -78271,COc1ccc(Cc2noc(CN(C)C3CC(C)(C)NC(C)(C)C3)n2)cc1OC,0,0.10088046,26131 -78272,CN(Cc1nc(-c2cnccn2)no1)CC1CCN(Cc2ccccc2)CC1,0,0.116353,24939 -78274,COc1ccc(-c2[nH]ncc2CN(CC2CCC(=O)N2)C(C)C)cc1F,0,0.2501509,15374 -78281,CC(c1nccs1)N(C)c1nc2nonc2nc1N(C)C,0,0.45955396,7124 -78282,OCC1(CC2CCCCO2)CCN(Cc2ccccc2-c2ccco2)CC1,0,0.18361199,19764 -78285,COCCCNc1nc2nonc2nc1N1CCN2CCCC2C1,0,0.18866086,19399 -78290,Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnccn2)c(C)s1,0,0.5725743,4545 -78291,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N(CC1CCC1)CC1CCCO1,0,0.2070949,18102 -78294,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccoc2)CC1,0,0.14531147,22733 -78302,COc1cccc(CNC(=O)CCC2CCCN(c3cc(C)nc(N4CCCC4)n3)C2)c1,0,0.33563337,11257 -78308,CCC1C(=O)NCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C,0,0.3183025,12000 -78312,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1Cc1ccsc1,0,0.36942244,9978 -78317,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cccc3nccnc23)CC1,0,0.1686849,20891 -78319,CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)cn1,0,0.5643739,4707 -78323,CCc1nccn1CCC(=O)N1CCc2c([nH]c3ccccc23)C1CC(C)C,0,0.33763963,11176 -78326,Clc1cccc2c1CCN(Cc1nc(-c3cnccn3)no1)C2,0,0.203346,18374 -78327,CC(C)CCc1noc(CN2CCC(C(=O)N3CCOCC3)CC2)n1,0,0.049015056,28875 -78335,CC(C)N1CCN(Cc2nc3c(s2)CCCC3)CC1CCO,0,0.21335714,17665 -78336,CN(Cc1cn(C)nc1-c1ccccc1F)CC1CCN(Cc2ccccc2)CC1,0,0.23734261,16160 -78340,CC(=O)Nc1ccc2nc(CN3CCC(CO)(CCc4ccccc4)CC3)ccc2c1,1,0.49409065,6325 -78341,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccncn2)c(OC)c1,0,0.08368862,27303 -78343,O=C(CCC1CCCN(C(=O)c2ccsc2)C1)N1CCN(c2ccccn2)CC1,0,0.075254016,27806 -78344,O=C(CCc1nnc(COc2ccccc2)o1)NC1(c2ccccc2)CC1,0,0.15829565,21697 -78348,Cn1cc(CN2CCC(C(O)CCc3ccccc3)CC2)c(-c2ccccc2F)n1,0,0.23012817,16595 -78349,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OCc4ccccc4)c3)N3CCC[C@@]123,0,0.19921586,18648 -78351,CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2CCO)CC1,0,0.1599167,21583 -78352,Cc1cccc(N2CCN(Cc3nc(C4CC4)no3)CC2)n1,0,0.19275069,19091 -78354,O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19457595,18964 -78356,Cc1ccc(C2(c3noc(CN4CCC(C(=O)N5CCOCC5)CC4)n3)CCCC2)cc1,0,0.060116842,28515 -78357,CC(C)CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.07787821,27661 -78358,COc1ccccc1-n1cc(CN2CCN(C3CCCCC3)C(CCO)C2)cn1,0,0.10633038,25710 -78359,O=C(NCC1CCCO1)C1CCN(C2CCN(Cc3cccs3)CC2)CC1,0,0.15492913,21975 -78361,CC(CNC(=O)CCc1nnc(CCC2CCCCC2)o1)c1ccccc1,0,0.19447115,18977 -78364,OCCC1CN(Cc2ccc3c(c2)CCO3)CCN1C1CCCC1,0,0.16090155,21515 -78365,OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1,0,0.3567191,10454 -78367,Fc1cccc(CN2CCN(Cc3nc(-c4cnccn4)no3)CC2)c1,0,0.21797332,17361 -78368,CCn1ccnc1CN1CCC(CO)(CCOc2ccccc2)CC1,0,0.2548869,15077 -78369,COCCN1CCC(CNCc2cn[nH]c2-c2ccc(C)c(C)c2)C1,0,0.34943157,10716 -78373,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)cs1,0,0.058008127,28591 -78378,Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.15263985,22144 -78385,CCc1ccc(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)o1,0,0.14262044,22972 -78386,c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ccccn2)nc1,0,0.25836647,14883 -78388,CC(C)c1cc(CN2CCN(C3CCCC3)C(CCO)C2)[nH]n1,0,0.10405594,25877 -78390,CN(CCN1CCOCC1)Cc1nc(-c2ccccc2)no1,0,0.10303551,25943 -78391,COc1ccccc1N1C[C@@H]2C[C@@H](c3ccco3)N3CCC[C@@]23C1=O,0,0.297662,12902 -78395,COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2ccno2)c1,0,0.4811775,6607 -78396,Cc1cc(-c2nnc(CCC(=O)N(C)C(C)c3cccs3)o2)no1,0,0.109976254,25437 -78403,CCOC(=O)CC1COCCN1Cc1cn[nH]c1-c1cc(OC)c(OC)c(OC)c1,0,0.4541385,7264 -78404,O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NC1CCC1,0,0.117177635,24881 -78408,CN(Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1)CC1CCOCC1,0,0.61412436,3715 -78410,CC(C)N1CCC(N2CCN(Cc3cccnc3)CC2CCO)CC1,0,0.12105419,24582 -78411,CC(C)=CCN1CCN(Cc2cccn2-c2ncccn2)CC1CCO,0,0.107178256,25649 -78412,COc1ccc(Cc2noc(CN(C)CC3CCN(Cc4ccccc4)CC3)n2)cc1OC,0,0.34591496,10846 -78415,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4c3OCO4)C2)o1,0,0.21216665,17746 -78420,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)no[n+]4[O-])C2)cc1,1,0.16273282,21379 -78422,CCOC(=O)C1CCCN(Cc2nc(CC3CC3)no2)C1,0,0.052800078,28779 -78423,c1ccc(-c2noc(CN3CCc4sccc4C3)n2)cc1,0,0.19309962,19061 -78426,OCCC1CN(Cc2cnn(-c3ccccc3Cl)c2)CCN1Cc1ccsc1,0,0.24704583,15544 -78432,O=C(c1cccc2ccccc12)C1CCCN(C(=O)C2CCOCC2)C1,0,0.08262429,27360 -78433,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCCn1cccn1,0,0.09085663,26833 -78434,O=C(c1nc2ccccn2c1CNCCCn1ncc2ccccc21)N1CCCC1,0,0.32125664,11870 -78435,CN(Cc1nc(-c2cccs2)no1)CC(O)c1ccccc1,0,0.22038528,17200 -78436,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.11715187,24883 -78438,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1,0,0.096611634,26441 -78440,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCSC2)CC1,0,0.21385305,17629 -78448,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.253366,15170 -78449,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1,0,0.1134756,25168 -78455,CC(C)c1csc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)n1,0,0.06369852,28370 -78456,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCCCC1,0,0.35072997,10664 -78459,O=C(NC1CC1)C1CCN(C2CCN(C(=O)CSc3ccccc3)CC2)CC1,0,0.07773019,27670 -78460,O=C(C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCOCC1,0,0.052142352,28802 -78461,CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCC(CN2CCCC2=O)C1,0,0.19873093,18677 -78466,OCC1CCCCN1CCNCc1cn[nH]c1-c1cccc2ccccc12,0,0.43895686,7666 -78467,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2CC(=O)N(C3CC3)C2)CC1,0,0.08032192,27526 -78469,COc1ccccc1C(=O)C1CCCN(C(=O)CN2CCCCC2=O)C1,0,0.057224307,28621 -78470,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2cncs2)CC1,0,0.09159783,26784 -78471,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)NC(=S)N2)CC1,0,0.10066968,26148 -78474,CN(CCC1CCOCC1)Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.6342708,3304 -78475,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)nn1C,0,0.19456975,18967 -78476,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1,0,0.042344186,29027 -78477,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,0,0.20090142,18529 -78478,O=C(C1CCN(C2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1)N1CCCC1,0,0.09254802,26728 -78479,O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1,0,0.067626216,28192 -78480,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CCN2CCCC2=O)CC1,0,0.06671814,28236 -78486,COCC1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1,0,0.21881835,17310 -78491,CN(C(=O)CC1C(=O)NCCN1CC1CCCCC1)C1CCOCC1,0,0.05101703,28834 -78492,CN(Cc1nc2c(s1)CCCC2)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.38838223,9286 -78498,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1,0,0.5443184,5148 -78506,CN(Cc1ccc2nonc2c1)Cc1nc(CC2CC2)no1,0,0.3603303,10300 -78508,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2cccnc2)C1,0,0.53635114,5322 -78509,O=C(NC1CC1)C1CCN(C2CCN(C(=O)/C=C/c3cccs3)CC2)CC1,0,0.24039449,15963 -78511,CC(C)NC(=O)C1CCN(C2CCN(Cc3ccc4cccc(F)c4n3)CC2)CC1,0,0.34721532,10795 -78515,CCOC(=O)C1CCCN(Cc2nc(C3CC3)no2)C1,0,0.103292525,25933 -78520,Cc1ccc(CN2CCN(Cc3nc4ccccc4nc3C)CC2CCO)cc1,0,0.39713842,8964 -78521,COc1ccc(C(=O)C2CCCN(C(=O)COc3ccc(C(C)=O)cc3)C2)cc1F,0,0.13816117,23306 -78524,Cc1ccc(CNC(=O)CCC2CCCN(Cc3ccc4cccc(F)c4n3)C2)o1,0,0.45023823,7361 -78525,CCc1ccc(CN(C)Cc2nc(COc3ccccc3)no2)nc1,0,0.36024112,10303 -78527,Cc1ccc(-c2nnc(CCC(=O)NCc3csc(C)n3)o2)s1,0,0.2399248,15993 -78529,Cc1ccc(-c2[nH]ncc2CNCCCOc2cccnc2)cc1C,0,0.55720824,4880 -78530,CC(C)N1CCC(N2CCN(Cc3nc4ccccc4s3)CC2CCO)CC1,0,0.2031472,18380 -78532,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCc2ccncc2)CC1,0,0.09403713,26637 -78534,c1ccc(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1,0,0.31870958,11988 -78540,COc1ccc(-c2[nH]ncc2CN(C)CC2CCCCO2)cc1F,0,0.2918347,13158 -78541,CC(C)CCc1noc(CN2CCN(c3ccc(Cl)cn3)CC2)n1,0,0.29402772,13056 -78542,CN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)C1CCOCC1,0,0.060483363,28506 -78545,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3nccnc23)CC1,0,0.31991878,11937 -78546,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.081136666,27467 -78552,COc1ccc(-n2cc(CN(C)C3CCOCC3)c(-c3cccc(F)c3)n2)cc1,0,0.5297385,5462 -78557,COc1ccc(-c2[nH]ncc2CN(CCO)CC23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.6346545,3293 -78558,Cc1cccc(CN2CCN(Cc3ccc(-n4cccn4)cc3)CC2CCO)n1,0,0.20197429,18452 -78560,c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)cc1,0,0.09941385,26237 -78564,C/C(=C\c1ccco1)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.088735156,26982 -78565,COc1cccc(CN2CCN(c3nc4nonc4nc3N3CCCCC3)CC2=O)c1,0,0.30407324,12626 -78566,Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnc[nH]2)c(C)s1,0,0.60541534,3873 -78568,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1,0,0.08952893,26928 -78570,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccc(C)s2)c(OC)c1,0,0.15360726,22053 -78575,COc1ccccc1CN1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.23081964,16560 -78577,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCCOc2cccnc2)cc1,0,0.3731562,9847 -78582,CC(C)NC(=O)C1CCN(C2CCN(C(=O)C3=CCCC3)CC2)CC1,0,0.067391075,28201 -78588,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCc1ccco1,0,0.124494314,24320 -78592,Cc1cc(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)nn1C,0,0.1654073,21166 -78595,c1ccc2oc(-c3[nH]ncc3CN3CCC(N4CCSCC4)CC3)cc2c1,1,0.42644075,8042 -78599,CC1=C(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)OCCO1,0,0.14941813,22388 -78600,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1C1CCCC1,0,0.17057551,20751 -78603,COCCNc1nc2nonc2nc1N(C)CC1CCCCO1,0,0.24606088,15602 -78606,COCCNc1nc2nonc2nc1N(C)CCC1CCCCO1,0,0.28611845,13425 -78608,Cn1cc(CN(Cc2ccccn2)C[C@@H]2CCC(=O)N2)c(-c2ccccc2F)n1,0,0.22105213,17161 -78609,O=C(NCc1ccccc1)N1CCC(CO)(CCc2ccccc2)CC1,0,0.20961808,17910 -78616,Cc1ccc(C2(c3noc(CN(C)Cc4cccnc4)n3)CCCC2)cc1,0,0.27815783,13818 -78619,Cc1cc(-c2nnc(CCC(=O)N(C)Cc3ccsc3)o2)no1,0,0.12255992,24488 -78620,O=C(CCc1nnc(C2CCCCC2)o1)NCCCOc1cccnc1,0,0.06736772,28202 -78621,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c1,0,0.09012633,26882 -78623,COc1ccc(CCc2nnc(CCC(=O)NCc3cnc4ccccn34)o2)cc1,0,0.19250508,19106 -78631,Fc1ccc(C2CCCCN2Cc2nc(CC3CC3)no2)cc1,0,0.15440823,22002 -78633,CC(C)(C)C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,0,0.48250487,6571 -78634,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1,0,0.06993188,28076 -78636,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCN1CCCc2ccccc21,0,0.077239685,27703 -78638,c1ccc(COC2CCCN(Cc3nc(Cc4ccccc4)no3)C2)cc1,0,0.1950657,18934 -78639,Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)nn1C,0,0.12960526,23948 -78640,Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(=O)c2ccccc2)C1,0,0.08550393,27189 -78643,Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)n[nH]1,0,0.17878331,20114 -78648,CC(c1ccncn1)N(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.2979305,12888 -78650,O=C(C1CCN(C2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1)N1CCOCC1,0,0.07629712,27758 -78653,O=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1,0,0.072293594,27962 -78654,Cc1ccc(C2(c3noc(CN(C)CC4COCCO4)n3)CCCC2)cc1,0,0.19116879,19209 -78655,O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1,0,0.079622,27566 -78657,NC(=O)C1CCCN(CCNCc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.45204452,7316 -78659,O=C(NCCn1cccn1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.07775346,27669 -78660,O=C(c1ccccn1)C1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.5434715,5164 -78665,Cc1nc(C(C)N(C)Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)c(C)s1,0,0.21681713,17442 -78666,Cn1cc(CN2CCCCC2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1,0,0.4647761,6990 -78668,CC(C)CCN1CCN(Cc2ccon2)CC1CCO,0,0.172061,20638 -78670,CCN1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)[C@@H](C)C1=O,0,0.09561425,26518 -78677,O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccccn2)CC1,0,0.094118595,26630 -78679,FC(F)(F)c1cccc(Cc2noc(CN3C[C@@H]4CCC[C@H]3C4)n2)c1,0,0.1797948,20049 -78682,CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.36773604,10041 -78683,CN(Cc1nc(Cc2ccccc2F)no1)[C@@H]1CS(=O)(=O)C[C@H]1O,0,0.12634903,24178 -78685,Cc1cc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)o1,0,0.15527523,21953 -78687,O=C(C1CCN(C2CCN(Cc3cccc4c3OCO4)CC2)CC1)N1CCOCC1,0,0.045336604,28959 -78688,Cn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c2ccccc21,0,0.48417932,6529 -78689,c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)nc1,0,0.10353484,25918 -78690,COc1ccc(-n2ccnc2CN2CCCC(CO)(Cc3cccc(OC)c3)C2)cc1,0,0.56961775,4608 -78693,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2nccn2CC)CC1,0,0.24163039,15887 -78694,CCc1nc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c(C)[nH]1,0,0.33649534,11221 -78697,Cn1cnnc1Sc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)o1,0,0.083550096,27316 -78700,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1,0,0.31575134,12125 -78702,CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC2CCO)CC1,0,0.43148142,7886 -78703,O=C(NCCn1cccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.17467417,20421 -78704,c1csc(-c2noc(CN3CCN4CCCC4C3)n2)c1,0,0.12948811,23965 -78705,OCCC1CN(Cc2cnc(N3CCCC3)s2)CCN1Cc1ccccc1,0,0.36248296,10213 -78710,COCCNc1nc2nonc2nc1N1CCC(N(C)C)C1,0,0.27503338,13986 -78713,Cc1ncoc1C(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.08195187,27411 -78720,Cc1nc(C(C)NC(=O)CCc2nnc(-c3ccsc3)o2)cs1,0,0.2099009,17883 -78723,COc1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1,0,0.30659348,12512 -78724,CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.63243115,3341 -78726,Cc1cc(C)n(-c2cccc(CN3CCC(CO)(Cc4ccccc4)CC3)c2)n1,0,0.19490896,18945 -78727,CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1,0,0.50324947,6114 -78728,Cc1oc(-c2cccc(F)c2)nc1CN1CCCCC1CCn1cccn1,0,0.25040722,15359 -78731,C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN2CCc3sccc3C2)C[C@H](C)O1,0,0.5258277,5553 -78732,CCOC(=O)N1CCC(NCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)CC1,0,0.18796194,19447 -78733,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cccc(C)n2)CC1,0,0.15147175,22233 -78734,CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2ccn[nH]2)CC1,0,0.17415302,20476 -78735,CC(C)N(Cc1nc(COc2ccccc2)no1)Cc1nccn1C,0,0.14957632,22366 -78737,OCCC1CN(Cc2cccn2-c2ccccn2)CCN1C1CCCCC1,0,0.08118723,27462 -78738,c1ccc(Cc2noc(CN3CCN(CCOc4ccccc4)CC3)n2)cc1,0,0.16740903,21007 -78743,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1,0,0.26257378,14657 -78747,CN(CCN1CCc2ccccc2C1)Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.2543048,15111 -78752,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCC2)CC1,0,0.1069923,25667 -78753,OCCC1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCC1,0,0.27365237,14050 -78754,CC(c1ccon1)N(C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,1,0.26280242,14644 -78756,CN1C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]23C1=O,0,0.1663799,21097 -78757,O=C(CCC1CCCN(C(=O)C2=CCCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.13177955,23785 -78761,CCN(CCn1cccn1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.056402456,28651 -78764,O=C1CC(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21,0,0.06357432,28375 -78766,Cn1cc(CN2CC3C[C@@H]4CC2C[C@H](C3)C4)c(-c2ccc3c(c2)OCCO3)n1,0,0.37130037,9912 -78768,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCCC1,0,0.25673527,14976 -78769,CN(C)C(=O)CN1CCN(c2nc3nonc3nc2N2CCCCC2)CC1,0,0.21875225,17312 -78772,Cc1cccn2c(CN(C)CCC3CCCCO3)c(C(=O)N3CCCCC3)nc12,0,0.094198,26620 -78775,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)s1,0,0.27713007,13879 -78776,OC(COc1ccccc1CNCc1cccnc1)CN1CCc2ccccc2C1,0,0.2887157,13308 -78780,O=C(NCC1CCCO1)C1CCN(C2CCN(CCCC3CCCC3)CC2)CC1,1,0.16764897,20985 -78786,Cc1nn(C)c(C)c1CN(Cc1nc(CCC(C)C)no1)C(C)C,0,0.21889463,17304 -78790,O=C(c1ccco1)N1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.06490634,28323 -78793,CN(Cc1cnccn1)Cc1ccccc1OCC(O)CN1CCc2ccccc2C1,0,0.2077412,18050 -78799,CN1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1,0,0.20697546,18117 -78800,Cc1cccn2c(CN[C@H]3CCCCNC3=O)c(C(=O)N3CCOCC3)nc12,0,0.11687439,24907 -78806,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccncc2)C1,0,0.16012107,21572 -78819,OCCC1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCCC1,0,0.2812526,13680 -78821,O=C(Nc1cccc(Cl)c1)N1CCC(CO)(CCOc2ccccc2)CC1,0,0.23011145,16597 -78835,Cc1ccn2c(CNCC3OCCc4ccccc43)c(C(=O)N3CCCCCC3)nc2c1,0,0.3879451,9309 -78836,COC1CCN(C(=O)CC2C(=O)NCCN2CC(C)(C)C)CC1,0,0.100571014,26156 -78838,Cc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)o1,0,0.0951532,26552 -78839,COc1cccc(CN(C)Cc2nc(C3CC3)no2)c1,0,0.19766062,18755 -78845,COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccoc1,0,0.048924975,28878 -78847,CN(Cc1cccnc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.561636,4757 -78850,Cc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)s1,0,0.5787601,4409 -78851,O=C(NC1CCN(Cc2ccccc2)C1)c1cc(COc2ccc(F)cc2F)on1,0,0.48990524,6405 -78852,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCC1,0,0.25518396,15055 -78853,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCn1cccn1,0,0.24420871,15715 -78855,Cc1cccc(OC2CCN(Cc3c(C(=O)N4CCCC4)nc4ccccn34)CC2)c1,0,0.20965847,17907 -78858,Fc1cccc(C2CCCCN2Cc2nc(C3CC3)no2)c1,0,0.2195416,17262 -78859,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1nc2ccccc2s1,0,0.21237709,17732 -78862,C1CC(CN2CCOCC2)CN(Cc2nc(CC3CC3)no2)C1,0,0.0719696,27974 -78868,CC(C)CCN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1CCO,0,0.16805387,20939 -78872,OCCC1CN(Cc2ccccc2OC2CCCC2)CCN1Cc1ccsc1,0,0.2774896,13859 -78874,COC(=O)c1ccc(-c2noc(CN3C[C@H]4CC[C@H]3C4)n2)cc1,0,0.12725541,24118 -78877,C1CCC(Nc2nc3nonc3nc2N2CCSCC2)C1,0,0.305323,12571 -78880,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.051610257,28820 -78881,c1ccc(C(c2ccccc2)c2noc(CN3CCC(c4ccncc4)CC3)n2)cc1,0,0.26236802,14668 -78885,CCN(Cc1ccncc1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.056423128,28648 -78890,CSc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.1292337,23983 -78895,c1ccc(CN2CCCC3(CCCN(Cc4nc(CC5CC5)no4)C3)C2)cc1,0,0.1431541,22920 -78896,c1cc(C2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)ccn1,0,0.161591,21461 -78900,Cc1nc(C(C)NC(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)cs1,0,0.37628803,9721 -78902,Cc1c(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)cnn1C,1,0.44720802,7455 -78905,COc1ccc(OCC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1,0,0.39346606,9096 -78906,Cn1c(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)nc2ccccc21,0,0.38553226,9391 -78909,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc3ccccc23)C1,0,0.3606029,10290 -78910,O=C(CCc1nnc(COc2ccccc2)o1)NCCc1cccs1,0,0.1148196,25057 -78911,COc1cccc(CC2(CO)CCCN(Cc3ccccc3-c3ccco3)C2)c1,0,0.6197546,3601 -78915,CN(Cc1ccon1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.5583853,4850 -78917,CN(C)C(=O)CN1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)CC1,0,0.22471598,16951 -78924,COc1cccc(CC2(CO)CCCN(C/C=C/c3ccccc3OC)C2)c1,0,0.76024246,1319 -78936,OCCC1CN(Cc2cccn2-c2nccs2)CCN1C1CCCCC1,0,0.08632166,27138 -78938,O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NC1CC1,0,0.073435,27911 -78942,CN(C)C(=O)N1CCC(C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1,0,0.19674411,18813 -78946,COCC1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,0,0.16404189,21289 -78947,CCn1ccnc1CN(C)Cc1nc(CCC(C)C)no1,0,0.21264535,17713 -78948,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccncn2)c(F)c1,0,0.44363296,7552 -78950,CN(Cc1cc2cc(F)ccc2[nH]1)Cc1nc(-c2cnccn2)no1,0,0.32207972,11830 -78951,O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1,0,0.13997582,23168 -78953,Fc1ccc(-n2cc(CNCCc3ccncc3)c(-c3ccccc3Cl)n2)cc1,0,0.43272018,7847 -78954,CN(Cc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.09422696,26615 -78959,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1cccnc1,0,0.21054818,17839 -78962,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1C1CCCC1,0,0.07183109,27982 -78963,Cn1cc(CN2CCc3sccc3C2)c(-c2ccccc2F)n1,0,0.36938897,9979 -78965,CN(CCC1CCCCO1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.12769051,24089 -78969,O=C1CCN(C2CCN(Cc3nc(Cc4ccccc4F)no3)CC2)CCN1,0,0.102807805,25969 -78970,CCOC(=O)C1(CCCc2ccccc2)CCN(CCCn2cccn2)CC1,0,0.19664295,18815 -78972,Cc1nonc1OCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.44554266,7505 -78973,CCCN1CCC(NC(=O)CCc2nnc(-c3ccccc3)o2)CC1,0,0.15594116,21901 -78977,C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CNCC[C@@H]2C[C@@H]3C=C[C@H]2C3)C[C@H](C)O1,0,0.37997687,9574 -78979,Cc1cccn2c(CN3CCCC(c4ccccc4)C3)c(C(=O)N3CCOCC3)nc12,0,0.11940084,24688 -78983,CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)s3)N3CCC[C@@]23C1=O,0,0.2338327,16380 -78984,Cc1cccn2c(CNCCCn3ncc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.3696448,9971 -78986,Cc1oc(-c2cccs2)nc1CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21,0,0.4511612,7340 -78990,Cc1cc(CNCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)nn1C,0,0.60088515,3975 -78995,Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.16502416,21203 -78998,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCCO1,0,0.08452267,27253 -79000,CN(Cc1nc(-c2cccs2)no1)CC1COCCO1,0,0.120895445,24595 -79001,OCC1(CCOc2ccccc2)CCN(Cc2nc3ccc(F)cc3[nH]2)CC1,0,0.4890464,6427 -79002,Cc1cc(-c2nnc(CCC(=O)NC(Cc3ccccc3)c3ccccc3)o2)no1,0,0.16550082,21159 -79003,CCOC(=O)N1CCN(Cc2nc(C3CC3)no2)CC1,0,0.10148057,26084 -79005,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CCCN(C(N)=O)C2)CC1,0,0.13515504,23545 -79009,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCN(CC)CC2)CC1,0,0.10912126,25516 -79012,Cc1nc2ccccc2nc1CN1CCC(CO)(CC2CCCCO2)CC1,0,0.15961763,21606 -79014,C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)C1CCS(=O)(=O)C1,0,0.17324153,20547 -79015,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F,0,0.23520872,16296 -79019,COC(=O)C1CCCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.11575306,24991 -79020,CN(Cc1ccc2nonc2c1)Cc1nc(Cc2cccc(F)c2)no1,0,0.51648295,5777 -79025,CN(C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)C1CCOCC1,0,0.16333869,21341 -79026,Cc1cccc(-c2ncc(CN3CCC(CO)(CCCc4ccccc4)CC3)cn2)c1,1,0.5190709,5707 -79029,O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(c2ccccc2F)CC1,0,0.10524592,25791 -79030,Cc1nn(C)cc1CN(C)Cc1ccc(OCC(O)CN2CCCCC2)cc1,0,0.303135,12662 -79033,Cc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)n1,0,0.5065182,6032 -79034,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccco2)CC1,0,0.33290008,11359 -79035,NC(=O)C1CCCN(CCCNCc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.45925778,7133 -79040,C1CC1Cc1noc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)n1,1,0.11411195,25111 -79044,CCN1CCC2(CCN(Cc3cn[nH]c3-c3ccc(OC)c(F)c3)C2)C1,0,0.34021026,11076 -79047,CN(CC1COCCO1)c1nc2nonc2nc1N1CCSCC1,0,0.18617512,19577 -79048,COc1cccc(C(=O)C2CCCN(CC3=Cc4cc(OC)ccc4OC3)C2)c1,0,0.48725984,6477 -79049,COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4cnn(C)c4)C3)ccc2c1,0,0.11776378,24822 -79051,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCc2cnccn2)CC1,0,0.08351321,27319 -79053,OCCC1CN(Cc2cccc(OC3CCCC3)c2)CCN1Cc1ccsc1,0,0.2894401,13271 -79054,Cc1cc(CN(C)Cc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)on1,0,0.5411269,5214 -79059,OCCC1CN(Cc2cccc3c2OCO3)CCN1C1CCCCC1,0,0.13221104,23753 -79063,O=C(c1nc2ccccn2c1CNCCCn1ncc2ccccc21)N1CCOCC1,0,0.2088548,17974 -79065,Cc1cccc(CN2CCN(Cc3cnn(-c4ccccc4F)c3)CC2CCO)n1,0,0.31995425,11936 -79066,COc1ccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1F,0,0.18975031,19321 -79069,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCc2cccnc2)cc1,0,0.3641022,10150 -79071,Cc1cccc(Cc2nnc(CCC(=O)NCc3cnc4ccccn34)o2)c1,0,0.19134904,19198 -79073,Cc1nc(CN2CCN(C(=O)CCc3nnc(Cc4c[nH]c5ccccc45)o3)CC2)cs1,0,0.26576027,14490 -79074,OCCC1CN(Cc2nc3ccccc3s2)CCN1C1CCCCC1,0,0.20466994,18289 -79079,CCOC(=O)C1CCCN(Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1,0,0.06277333,28404 -79080,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123,0,0.22100665,17163 -79084,Cn1cc(CN2CCN(Cc3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1,0,0.42042804,8212 -79086,COCCCNc1nc2nonc2nc1N1CCN(Cc2cccc(C)c2)CC1,0,0.4339598,7801 -79091,OCCC1CN(Cc2cnc(-c3ccccc3)s2)CCN1CCc1ccccc1,0,0.51421696,5846 -79095,O=C(C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1)N1CCOCC1,0,0.089513,26932 -79101,c1ccc(CCC2CCCCN2Cc2nc(-c3ccc4c(c3)OCO4)no2)nc1,0,0.1886077,19405 -79102,COc1ccc(-c2[nH]ncc2CN2CCN(C3CCCCC3)C(=O)C2)cc1F,0,0.34028274,11069 -79110,CC(C)N1CCC(N2CCN(C3CCCCCC3)CC2CCO)CC1,0,0.15329157,22079 -79113,OC(COc1ccc(CN2CCSCC2)cc1)CN1CCCCC1,0,0.3419306,10993 -79116,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCC1,0,0.18827625,19426 -79117,COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)o1,0,0.14575306,22699 -79119,CC(C1CCN(Cc2cn(C)nc2-c2cccc(Cl)c2)CC1)N1CCOCC1,0,0.34773105,10774 -79123,C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1,0,0.23716517,16168 -79125,CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.04343467,29001 -79126,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCC1CC12CCCCC2,0,0.09405759,26634 -79127,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(OCc2cccnc2)CC1,0,0.35292208,10581 -79128,CCN(CCn1cccn1)Cc1ccccc1OCC(O)CN1CCc2ccccc2C1,0,0.32923368,11507 -79131,Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2=O)c1,0,0.2747998,14001 -79134,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCC1CC1,0,0.06919487,28114 -79135,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccoc2)nc2c1CCCC2,0,0.054390047,28715 -79136,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)n[nH]1,0,0.03659897,29116 -79142,CN1CCN(Cc2nc(-c3cccs3)no2)CC1c1ccccc1,0,0.17151913,20674 -79143,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)=NN1,0,0.16326874,21343 -79144,CN1Cc2ccccc2CC1CNCc1c(C(=O)N2CCCC2)nc2ccccn12,0,0.2798052,13738 -79145,Cc1cc(N2CCN(Cc3nc(-c4ccc(F)cc4)oc3C)CC2)cc(C)n1,0,0.39880222,8909 -79148,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)CCOc2ccccc2)C1,0,0.06176503,28447 -79156,c1ccc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)nc1,0,0.13946097,23204 -79157,Cc1cc(-c2nnc(CCC(=O)N(CC3CC3)CC3CCCO3)o2)no1,0,0.15798005,21729 -79162,O=C(CCc1nnc(CCC2CCCCC2)o1)NCCc1ccccn1,0,0.14238672,22991 -79165,Cc1ccccc1CC1(CO)CCCN(C(=O)CCCN2CCCCC2=O)C1,0,0.050705962,28843 -79166,c1cncc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)c1,0,0.15982154,21588 -79168,c1csc(-c2noc(CN3CCc4sccc4C3)n2)c1,0,0.22967668,16636 -79169,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)c1C,0,0.5561774,4896 -79170,O=C(NC1CC1)C1CCN(C2CCN(C(=O)CCOc3ccccc3)CC2)CC1,0,0.043105192,29012 -79171,OCCC1CN(Cc2ccncc2)CCN1C1CCCC1,0,0.17473023,20415 -79175,CCCN(CC1CC1)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.21080391,17826 -79177,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NC1CC1,0,0.18743755,19481 -79179,CC(C)N1CCCC(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.15924828,21637 -79181,Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO,0,0.37049183,9941 -79182,Cc1cccc(Cc2nnc(CCC(=O)NCc3cn4ccccc4n3)o2)c1,0,0.156519,21848 -79184,Cc1cc(C)n(-c2ccc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)cc2)n1,0,0.10391799,25893 -79188,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccc4c3OCO4)N3CCC[C@@]123,0,0.419917,8226 -79190,Cc1cccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)n1,0,0.3222167,11825 -79194,CN1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O,0,0.15624261,21875 -79198,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCCn2cncn2)CC1,0,0.05288486,28774 -79200,O=C(NCC1CCCO1)C1CCN(C2CCN(C3CCCCCC3)CC2)CC1,0,0.14725982,22573 -79201,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCC1CC1,0,0.16537426,21169 -79203,CSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1,0,0.110410556,25398 -79204,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3ccsc3)o2)c1,0,0.16292103,21364 -79205,CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C,0,0.612095,3752 -79208,Cc1ccc(C2(c3noc(CN4CCC(c5ccncc5)CC4)n3)CCCC2)cc1,0,0.17920747,20080 -79213,COc1ccccc1CCc1nnc(CCC(=O)NCCCOc2cccnc2)o1,0,0.093845494,26643 -79217,CN(Cc1nc2ccc(Cl)cc2[nH]1)Cc1nc(-c2cnccn2)no1,0,0.3902039,9219 -79220,Cc1ccc(-n2cc(CN(C)CCc3cn[nH]c3)c(-c3cccc(C)c3)n2)cc1,0,0.7194628,1909 -79221,CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)cc1,1,0.66420776,2801 -79226,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3cnccc23)CC1,0,0.3058618,12547 -79227,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCC2=NNC(=O)CC2)CC1,0,0.12640578,24174 -79228,Cc1ccccc1C1CCCN(Cc2nc(C3CC3)no2)C1,0,0.17353001,20521 -79232,Cc1cccn2c(CNCC3OCCc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.321065,11881 -79234,COc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)CC2CCO)c1,0,0.3443194,10903 -79236,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)Cc3ccsc3)CC2)CC1,0,0.06704541,28226 -79237,OCCC1CN(Cc2ccon2)CCN1CCc1ccccc1,0,0.23772646,16134 -79240,CC(C)N1CCN(Cc2ccccc2-c2ccco2)CC1CCO,0,0.18457846,19707 -79241,CC(=O)c1cc(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)cs1,0,0.18169919,19907 -79242,Cc1nonc1N1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)CC1,0,0.44418162,7542 -79247,CCOC(=O)C1CCCN(C2CCN(Cc3nc(-c4ccccc4)no3)CC2)C1,0,0.05447494,28709 -79251,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2nccn2CC)CC1,0,0.24665603,15563 -79258,COc1ccc(C(=O)N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1,0,0.12662102,24162 -79272,Cc1oc(-c2ccc(F)cc2)nc1CN(Cc1ccccn1)CC1CCCO1,0,0.32638386,11627 -79273,Cc1cccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)n1,0,0.34771094,10775 -79275,CN(CCc1cn[nH]c1)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.46013758,7108 -79280,COc1ccc(-n2cc(CNCCc3cscn3)c(-c3ccccc3Cl)n2)cc1,0,0.6210253,3578 -79283,c1ccc(C2CCCN(Cc3nc(CC4CC4)no3)CC2)cc1,0,0.09484264,26569 -79287,CCOc1ccccc1CN1CCN(Cc2nc3ccccc3s2)CC1CCO,0,0.55286485,4952 -79289,c1csc(C2CCCN2c2nc3nonc3nc2NC2CC2)n1,0,0.32897785,11524 -79294,CC(C)N1CCC(N2CCN(Cc3cc4c(cc3Cl)OCO4)CC2CCO)CC1,0,0.25792983,14906 -79295,Cc1ccc(CN2CCN(Cc3ccc(-n4cccn4)cc3)CC2CCO)cc1,0,0.3698877,9958 -79296,Cc1cccc(N2CCN(Cc3nc(-c4cccc(Oc5ccccc5)c4)oc3C)CC2)n1,0,0.5009236,6171 -79298,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1,0,0.06358982,28374 -79301,CN(Cc1cnccn1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.4028674,8767 -79303,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1,0,0.09038987,26865 -79304,CN(Cc1nc(-c2cccs2)no1)CC1(N2CCOCC2)CCCCC1,0,0.112311356,25251 -79306,COc1ccc(Cc2noc(CN3CCCN(Cc4ccc(F)cc4)CC3)n2)cc1OC,0,0.38577363,9383 -79308,CN(CCCN1CCCCC1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.11971702,24664 -79311,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.44232926,7587 -79312,OCCC1CN(Cc2cn[nH]c2C2CCCCC2)CCN1C1CCCCC1,0,0.102816455,25968 -79316,COc1ccc(CCc2nnc(CCC(=O)NCc3ccc4ncccc4c3)o2)cc1,0,0.349702,10709 -79326,COCC1CCCCN1Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1,0,0.6010558,3971 -79327,CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)s1,0,0.13922025,23222 -79328,Cc1cccc(Cc2nnc(CCC(=O)N(CC3CC3)CC3CCCO3)o2)c1,0,0.15946801,21618 -79329,COC(c1ccccc1)c1nnc(CCC(=O)NCc2ccc3ncccc3c2)o1,0,0.12525694,24262 -79330,CCN(Cc1ccncc1)C(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.16780245,20960 -79331,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.084906004,27226 -79334,O=C(CCc1nnc(CCc2ccccc2)o1)N1CCCCC1CCn1cccn1,0,0.20020352,18587 -79344,COc1ccc(-c2nc(CN(CC3CCC(=O)N3)C(C)C)c(C)o2)c(C)c1C,0,0.37270108,9870 -79345,COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1,0,0.3157851,12123 -79346,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1,0,0.07977421,27562 -79352,CN(Cc1ccno1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.6335218,3321 -79360,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCOc1cccnc1,0,0.40594655,8684 -79369,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.04770545,28903 -79372,Cn1cc(CN(Cc2ccccc2)C[C@@H]2CCC(=O)N2)c(-c2ccccc2F)n1,0,0.26159593,14713 -79373,CC(c1ccon1)N(C)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12,0,0.31589597,12117 -79381,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCCOc1cccnc1,0,0.43239158,7855 -79389,C1CN(CC2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)CCO1,0,0.24059902,15949 -79390,Cc1ccc(-c2nnc(CCC(=O)NCC(C)Oc3cccnc3)o2)s1,0,0.17682733,20250 -79393,CC(C)N1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1CCO,0,0.5554091,4910 -79397,CCOC(=O)N1CCC(N2CCCC(C(=O)c3ccc4cc(OC)ccc4c3)C2)CC1,0,0.1749005,20403 -79414,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCC(N4CCCCC4)CC3)o2)c1,0,0.10597403,25733 -79426,Cc1ccccc1CC1(CO)CCCN(Cc2nc(-c3cccs3)oc2C)C1,0,0.3022593,12701 -79434,Cc1oc(-c2cc(F)ccc2F)nc1CN(C)Cc1ccc2nccnc2c1,0,0.38654187,9364 -79436,CCOc1ccccc1-c1nc(CN2CCCC2c2nccs2)c(C)o1,0,0.25694,14965 -79439,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)o1,0,0.05985822,28525 -79445,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2ccc3ccccc32)c1OC,0,0.09777213,26367 -79454,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCn1cccn1,0,0.04757064,28904 -79460,OCC1(CCc2ccccc2)CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1,0,0.32747695,11594 -79461,Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)CCO3)c1,1,0.59005743,4184 -79468,O=C(CCc1nnc(CCCc2ccccc2)o1)NC(C1CC1)C1CC1,0,0.18280852,19818 -79480,CCOC(=O)C1(CC2CC2)CCN(Cc2cn(C)c3ccccc23)CC1,0,0.25639355,14997 -79482,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCN(CC3CC3)CC2)CC1,0,0.086275496,27140 -79488,Cc1ncccc1C(=O)N1CCCC(CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1,0,0.11815495,24784 -79490,CCN(CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.1674016,21011 -79492,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)CC1,0,0.06745336,28199 -79493,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NC1CCC1,0,0.07187292,27979 -79494,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCSc2nccn2C)cc1OC,0,0.028957037,29203 -79496,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.089678496,26914 -79498,COc1cccc(CN2CCN(Cc3nc(-c4cccc(F)c4F)oc3C)CC2=O)c1,0,0.38238454,9488 -79499,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cccnc2)cc(OC)c1,0,0.097454526,26387 -79500,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c([nH]c2=O)CCCC3)n1,0,0.5690287,4618 -79501,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1,0,0.30006984,12801 -79502,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3ccccc3)CC2)c(F)c1,0,0.6583739,2894 -79507,Cc1cc(C(F)(F)F)nc(CCNCc2c(C(=O)N3CCCC3)nc3ccccn23)n1,0,0.5089492,5974 -79511,CC(C)(O)C#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)s1,0,0.37409216,9814 -79516,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nonc4c3)N3CCC[C@@]123,0,0.2741052,14028 -79519,O=C(NCC1CCOCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.13095486,23843 -79521,O=C(C1CC12CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.1551081,21965 -79525,CC(NC(=O)c1cc(COc2c(F)cccc2F)on1)c1cnn(-c2ccccc2)c1,0,0.35232753,10613 -79526,CC(C)N1CCC(N2CCN(CCCn3cccn3)CC2CCO)CC1,0,0.112270266,25258 -79527,COc1ccc(-n2cc(CNCC3CCOCC3)c(-c3cccc(F)c3)n2)cc1,0,0.5762834,4470 -79528,CN(CCC1CCCCO1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2,0,0.3328863,11360 -79530,O=C(CCc1ccccc1)C(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.14954238,22370 -79531,Cn1cc(CNCC2CCCO2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.41787508,8297 -79536,Cn1cc(CCC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1,0,0.04986344,28857 -79545,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccncc1)CC1CCCO1,0,0.22941026,16655 -79547,Cn1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(-c2ccccc2F)n1,0,0.4996433,6200 -79548,OC(c1ccccn1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.36540863,10108 -79550,CC(C)N1CCC(N2CCN(Cc3cccc4nonc34)CC2CCO)CC1,0,0.1374524,23359 -79553,Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.27670276,13905 -79561,CN(Cc1cccnc1)Cc1cn(C)nc1-c1cccc(Cl)c1,0,0.474855,6755 -79563,CCN(CCn1cccn1)Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.55854344,4846 -79565,CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CC(C)(C)NC(C)(C)C1,0,0.11605369,24967 -79566,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4nonc4c3)N3CCC[C@@]123,0,0.51022315,5938 -79567,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cn(C)c3ccccc3c2=O)n1,0,0.15776993,21745 -79572,OCCC1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1C1CCCCC1,0,0.268384,14341 -79573,CCCc1cc(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)n(C)n1,0,0.07010709,28067 -79577,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCn1cccn1,0,0.11465862,25069 -79583,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cc4ccccc4o3)C2)o1,0,0.2898629,13248 -79584,CC(C)N1CCC(N2CCN(Cc3cc(F)ccc3-n3cccn3)CC2CCO)CC1,0,0.1492344,22405 -79585,Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)n(C)n1,0,0.21684307,17439 -79588,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N3CCCC3)s2)C1,0,0.28207305,13630 -79589,CC(CN(C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)CN1CCCC1,0,0.23508069,16307 -79592,O=C(C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1)N1CCOCC1,0,0.052539047,28789 -79596,CC(C)NC(=O)C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1,0,0.14856856,22464 -79597,COCCCNc1nc2nonc2nc1N(C)CC1CCCN1C,0,0.25867957,14865 -79604,c1ccc(CN2CCCC3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1,0,0.2076484,18063 -79606,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCCC2)C(CCO)C1,0,0.18628554,19569 -79607,COc1ccc(Cc2noc(CN(C)Cc3cccc(-n4cccn4)c3)n2)cc1OC,0,0.16896982,20869 -79611,Cc1cc(-c2nnc(CCC(=O)N(CC3CCC3)CC3CCCO3)o2)no1,0,0.14984418,22342 -79614,CCN(CC)C1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.08017103,27537 -79615,Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1,0,0.19771565,18751 -79618,Cn1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c(-c2ccccc2)n1,0,0.25110132,15322 -79625,O=C(CCc1nnc(-c2ccccc2)o1)NC1CCCCC1,0,0.14886785,22434 -79628,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,0,0.14841224,22472 -79630,CC(C)Cc1cc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)no1,0,0.08888355,26973 -79632,O=C(c1cccc2ccccc12)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1,0,0.2924717,13139 -79634,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccn2)CC1,0,0.26220372,14681 -79635,O=C(CCN1CCOCC1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.5467314,5088 -79636,COC(=O)[C@@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C(C)C,0,0.084370114,27262 -79638,Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)C(C)c1ccncn1,0,0.27544308,13966 -79639,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCCN2CCCC2=O)C1,0,0.05876905,28572 -79640,c1ccc2oc(-c3[nH]ncc3CN(Cc3ccncc3)CC3CCCO3)cc2c1,0,0.48180607,6593 -79641,O=C(c1nc2ccccn2c1CNCCCn1nnc2ccccc21)N1CCOCC1,0,0.113823004,25134 -79642,OC(COc1ccc(CNCc2cccnc2)cc1)CN1CCc2ccccc2C1,0,0.42577702,8058 -79643,CSc1ccc(C(=O)C2CCCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)cc1,0,0.45048183,7357 -79645,CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(N(C)C)s2)CC1,0,0.250462,15356 -79646,OCCC1CN(Cc2cccc(-c3ccco3)c2)CCN1Cc1ccsc1,0,0.48343074,6549 -79653,COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1Cn1cncn1,0,0.3377033,11174 -79659,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(CCOc3ccccc3)CC2)o1,0,0.104952715,25813 -79661,O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1,0,0.13145491,23813 -79662,COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCCO2)c1,0,0.42985913,7932 -79663,COCc1ccc(CN2CCCC(CCC(=O)NCc3cccc(OC)c3)C2)o1,0,0.21660121,17455 -79664,CC(=O)c1ccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)s1,0,0.11129173,25336 -79666,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCOC1=O,0,0.06228154,28427 -79667,COc1cccc(CNC(=O)CCC2CCCN(C3CCOCC3)C2)c1,0,0.16853645,20906 -79669,O=C(CCC1CCCN(C(=O)CCN2CCCCC2=O)C1)NCc1ccccc1F,0,0.08451489,27255 -79672,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CCCN2CCCCC2=O)C1,0,0.04494734,28966 -79673,COCC1CCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.36943877,9977 -79675,CN(CCc1cnn(C)c1)Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.40185833,8804 -79679,COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12,0,0.07493186,27825 -79680,Cc1cnc(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)[nH]1,0,0.5367421,5315 -79682,CCCCN(C)C(=O)c1nc2ccccn2c1CNC1CCC1,0,0.20568323,18208 -79683,Cn1c(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc(=O)n(C)c1=O,0,0.16484606,21216 -79686,Cc1cccn2c(CNCCCOc3cccnc3)c(C(=O)N3CCOCC3)nc12,0,0.12825172,24051 -79688,O=C(c1nc2ccccn2c1CN1CCCC(OCc2ccccc2)C1)N1CCCC1,0,0.17457783,20435 -79689,Cn1cc(CNCCN2CCCCC2=O)c(-c2cccc(Cl)c2)n1,0,0.2114823,17783 -79700,CC(CCn1cccn1)NC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.119693294,24667 -79702,COc1ccc(CCc2nnc(CCC(=O)NCc3cc(C(C)C)no3)o2)cc1,0,0.17570917,20330 -79705,COc1ccc(C(=O)C2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1F,0,0.27912286,13772 -79710,CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCSCC2)CC1,0,0.22143586,17138 -79711,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.32627773,11633 -79712,Cc1ccsc1C(=O)C1CCCN(Cc2cn(C)nc2-c2ccccc2)C1,0,0.32572004,11657 -79713,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2Cc2ccc(C)o2)c1C,0,0.09352405,26662 -79721,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.10396848,25888 -79726,C#CCN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C1CCCCC1,0,0.03280756,29169 -79728,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccc(F)cc3)c2)n1,0,0.61756325,3648 -79730,O=C(CCc1nnc(-c2ccsc2)o1)N1CCc2c(Cl)cccc2C1,0,0.1628214,21370 -79731,CC(C)c1csc(CN2CCCC(CCC(=O)NCc3ccccc3F)C2)n1,0,0.14342847,22898 -79735,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCC(N2CCCC2)CC1,0,0.08216636,27393 -79736,O=C(c1cccnc1)N1CCC(Oc2ccc(C(=O)N3CCCCO3)cc2)CC1,0,0.06325931,28387 -79737,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.06783721,28185 -79738,CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.13984303,23177 -79740,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCCc1ccc(F)cc1,0,0.0534357,28755 -79743,OCCC1CN(Cc2cccc3c2OCO3)CCN1C1CCCC1,0,0.13127927,23826 -79747,c1ccc(CCN(Cc2ccccc2)Cc2nc(C3CC3)no2)cc1,0,0.35244003,10604 -79750,CCOC(=O)CC1COCCN1C(=O)CCc1nnc(-c2ccsc2)o1,0,0.10089696,26129 -79753,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccncc3)cc2)CC1,0,0.04189687,29038 -79755,O=C(NCC1CCCN(C(=O)c2cscn2)C1)c1ccc(-c2ccccc2)cc1,0,0.14806744,22494 -79758,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3cccc(F)c3n2)C1,0,0.66371596,2814 -79760,CCN(CCn1cccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.09256016,26725 -79761,COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccnc4ccccc34)o2)cc1,0,0.4854521,6507 -79762,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCN1CCOC1=O,0,0.05725535,28618 -79772,Cc1ccc(-c2nc(CN3CCCCC3CCN3CCCC3=O)c(C)o2)o1,0,0.14428021,22813 -79773,CN1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)[C@@H](c2ccccc2)C1,0,0.5591726,4836 -79776,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCOCC1,0,0.21761838,17388 -79780,O=C(CCC1CCCN(C(=O)C2CCCC2)C1)NCc1ccc(F)c(F)c1,0,0.067519516,28196 -79781,CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.060738087,28494 -79782,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccncc1,0,0.078548335,27630 -79788,Cc1ccc(CNC(=O)CCC2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)o1,0,0.18021214,20014 -79789,O=C(c1nc2ccc(Cl)cn2c1CNCCn1ccnc1)N1CCCCCCC1,0,0.25103453,15325 -79793,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)n1,0,0.50248104,6132 -79795,c1ccc(OCc2noc(CN3CCC(C4CCCCC4)C3)n2)cc1,0,0.11009629,25426 -79798,O=C(CCC1CCCN(C(=O)CC2=CCCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.14379615,22862 -79800,COc1ccc(-c2nn(-c3ccccc3F)cc2CNCCn2nc(C)cc2C)cc1,0,0.6957368,2287 -79804,Cc1cnccc1CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.6652822,2785 -79810,CN(Cc1nc(Cc2ccccc2F)no1)Cc1cccc2ncccc12,0,0.42529505,8069 -79817,COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cc2cccnc2)o1,0,0.14157699,23051 -79819,CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nccs1,0,0.15587662,21907 -79820,CC(C)N(Cc1nccn1C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.087554395,27051 -79822,OCCC1CN(C/C(Cl)=C/c2ccccc2)CCN1C1CCCC1,0,0.37148258,9906 -79824,O=C(CCc1nnc(CCC2CCCCC2)o1)N1CCCC(CN2CCCC2)C1,0,0.14134158,23065 -79825,Cc1cnc(C)c(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)n1,0,0.29756,12909 -79826,CC(NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)C1CC1,0,0.16772823,20974 -79828,COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.14956996,22368 -79829,Cc1cccc(CC(C)NC(=O)CCc2nnc(CCCCc3ccccc3)o2)n1,0,0.19938599,18630 -79830,COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1OC,0,0.18398099,19743 -79834,CC(C)N(Cc1cn(C)nc1-c1cccc(Cl)c1)CC1CCC(=O)N1,0,0.19833836,18702 -79840,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCCC(OCc2cccnc2)C1,0,0.35265392,10595 -79841,CCOC(=O)CCNC(=O)N1CCCC(CCC(=O)N(C)CCc2ccccn2)C1,0,0.053071946,28768 -79842,COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)nc3ccccn23)c1,0,0.7253354,1823 -79843,Cc1cccc(-n2ccnc2CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.32150882,11856 -79844,Cn1cc(CNCc2cn[nH]c2-c2ccc(F)cc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.50079846,6175 -79847,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCCc1cccnc1,0,0.12549017,24243 -79848,CN1CCNC(=O)C1CC(=O)NCC1(c2ccccc2)CCCCC1,0,0.08709863,27085 -79849,Cc1nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)sc1C,0,0.74489695,1525 -79850,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cc(-c3ccccc3)no2)C1,0,0.30854443,12422 -79852,Cc1ccc(OCC(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)cc1,0,0.05892468,28559 -79853,CN(Cc1nc2ccc(F)cc2[nH]1)Cc1c(C(=O)N(C)C)nc2ccc(Cl)cn12,0,0.8087301,756 -79855,CC(c1ccon1)N(C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.04653945,28930 -79858,C1CCN(C2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)C1,0,0.21962172,17251 -79865,c1ccc(-n2cc(CNCCc3cscn3)c(-c3ccc4c(c3)OCO4)n2)cc1,0,0.5511506,4991 -79866,Cc1cccn2c(CNCC3(c4ccccc4)CCCC3)c(C(=O)N3CCOCC3)nc12,0,0.16533913,21174 -79868,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1,0,0.053812668,28743 -79869,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OC4CCCC4)c3)N3CCC[C@@]123,0,0.14206783,23019 -79873,COc1ccccc1/C=C/[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.6644273,2797 -79878,O=C(NCCCn1ncc2ccccc21)c1cc(COc2c(F)cccc2F)on1,0,0.29729828,12917 -79880,COc1ccc(Cc2noc(CN(C)Cc3ccc(-n4cccn4)cc3)n2)cc1OC,0,0.20152839,18482 -79882,O=C(CCc1nnc(C2CCCCC2)o1)N1CCCCC1CCn1cccn1,0,0.13025947,23893 -79883,O=C(c1ccco1)N1CCCN(Cc2nc(-c3cccs3)no2)CC1,0,0.054447755,28712 -79884,CN(CCC1CCOCC1)Cc1nc(Cc2ccccc2F)no1,0,0.18383807,19750 -79885,O=C(C1CCCN(Cc2nc(-c3cccs3)no2)C1)N1CCOCC1,0,0.04321547,29009 -79892,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1,0,0.061330102,28470 -79899,O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1,0,0.1512604,22247 -79900,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(Cc2ccn[nH]2)C1,0,0.19076507,19238 -79901,Cn1cc(CN2C[C@H]3CC[C@H]2C3)c(-c2ccccc2F)n1,0,0.11278023,25217 -79906,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC(C1CC1)C1CC1,0,0.13956998,23198 -79907,COc1cccc(C2CCCCN2Cc2nc(-c3ccc(C)o3)oc2C)c1,0,0.23304446,16418 -79908,COC(c1ccccc1)c1nnc(CCC(=O)NCCCc2ccccc2)o1,0,0.10051359,26160 -79912,CCN(CCn1cccn1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.08847932,26998 -79913,O=C(CCc1nnc(C2CCCCC2)o1)N1CCC(Oc2cccnc2)CC1,0,0.06747438,28197 -79920,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cnccn1,0,0.06336918,28383 -79925,CN(CCc1cnn(C)c1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.0923926,26736 -79928,CC(C)N1CCC(N2CCN(C3CCCCC3)CC2CCO)CC1,0,0.15329157,22080 -79939,c1cc2c(cc1-c1[nH]ncc1CN1CC3C[C@@H]4CC1C[C@H](C3)C4)OCO2,0,0.38047072,9554 -79945,COc1cccc(CCc2nnc(CCC(=O)NC(C)c3c(C)nn(C)c3C)o2)c1,0,0.09450514,26590 -79949,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCCC1CCCC1,0,0.17120352,20703 -79950,O=C(NCc1ccon1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.20268433,18408 -79952,Cc1nc(C(C)NC(=O)CCc2nnc(CCCc3ccccc3)o2)c(C)s1,0,0.27145687,14154 -79955,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)N3CCC[C@@]123,0,0.2557159,15035 -79959,CC(c1nccs1)N(C)c1nc2nonc2nc1NC1CC1,0,0.42747924,8014 -79960,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1,0,0.2327265,16441 -79961,CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc(Cl)s2)cc1,1,0.7819319,1073 -79965,OCC1(CCOc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.3524143,10606 -79968,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1,0,0.11372671,25140 -79974,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1,0,0.14871421,22451 -79976,Cc1ccc(-c2nc(CN3CCCCC3)cc(CN3CCCCC3)c2O)cc1,0,0.62854785,3423 -79986,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccccn3)S2)cc1,0,0.43954864,7653 -79987,COc1ccc(N(CC(=O)N/N=C(\C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2510183,15326 -79990,CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12634249,24180 -79994,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1nn[nH]n1,0,0.08507209,27215 -79999,N/C(=N\OC(=O)C1CCCCC1)c1ccncc1,0,0.14368008,22872 -80024,O=C(CNS(=O)(=O)N1CCOCC1)N/N=C/c1cccnc1,0,0.1357184,23487 -80027,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1,0,0.238205,16101 -80028,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)s1,0,0.34825376,10756 -80030,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cnccn1,0,0.1788702,20102 -80038,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1N1CCOCC1,0,0.32809612,11570 -80047,O=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2Sc2ccccc21,0,0.3776965,9658 -80068,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)N1CCOCC1,0,0.03158542,29184 -80076,O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)CCCCC4,0,0.46570602,6968 -80085,CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCC2)cc1)c1ccccc1,0,0.16773398,20972 -80087,Cn1cccc1/C=N/NC(=O)c1ccccn1,0,0.21056424,17838 -80090,O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O,1,0.75327075,1415 -80093,O=C(O)c1cc(NS(=O)(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.19142841,19191 -80098,COCC(=O)N(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCCC1,0,0.17347424,20526 -80104,O=C(O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1,0,0.33830193,11152 -80118,CCOC(=O)c1c(CSc2cccs2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.71102625,2055 -80124,O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCCC1,0,0.16446215,21252 -80133,COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC3CCCO3)cc2c1,0,0.5387048,5275 -80135,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.18527703,19648 -80138,Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1,0,0.63271725,3333 -80174,O=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1,0,0.31529394,12148 -80175,COc1ccc(C(=O)OCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.1557151,21924 -80184,COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1OC,0,0.37963748,9587 -80217,O=C(Cc1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,0,0.20713833,18098 -80241,CC1=C(C)CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(C(=O)O)C1,0,0.14096881,23089 -80250,O=C1C2CCCCC2C(=O)N1Cc1ccccc1,0,0.15936312,21626 -80260,CC1CC2(C)CC(C)C1(COC(=O)Nc1ccccc1)CO2,0,0.27730072,13871 -80261,O=C(CCCNc1ccccc1)N/N=C/c1cccs1,0,0.43178096,7872 -80266,CC1(c2ccc(Cl)cc2Cl)OCC(Cn2cncn2)O1,0,0.28615412,13422 -80271,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2ncccc2c1,1,0.5222373,5626 -80273,COC(=O)c1ccc(NC(=S)NC2c3ccccc3CC2O)cc1,0,0.3190748,11970 -80279,COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)c1,0,0.8375959,477 -80280,O=C(NC(=S)NCc1cccnc1)c1cccc2ccccc12,0,0.19263132,19101 -80281,CCOC(=O)c1cn(CC2CC2)c2cc(F)c(F)cc2c1=O,0,0.13721506,23386 -80283,O=C(CN1CCCCC1)NN(Cc1ccccc1)c1ccccc1,0,0.33087918,11437 -80296,O=C(CN1CCOCC1)N/N=C/c1ccco1,0,0.10967157,25468 -80297,O=C(N/N=C\c1ccccn1)C1c2ccccc2Oc2ccccc21,0,0.5284084,5492 -80303,c1csc(-c2cn3ccc4ccccc4c3n2)c1,0,0.5265824,5537 -80310,O=C(CCc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.30417886,12620 -80313,O=C(CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O,0,0.36295304,10195 -80316,CCOC(=O)c1[nH]c(C)c(CN(C(C)=O)c2ccc(OCC)cc2)c1C,0,0.41777617,8300 -80317,O=C(CSc1nncn1-c1cccnc1)N(c1ccccc1)c1ccccc1,0,0.10454308,25839 -80327,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccncc1,0,0.14469673,22788 -80328,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.3124415,12275 -80331,Cc1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.0903236,26871 -80335,CCn1c(C)nc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.4482295,7424 -80341,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1cccnc1,0,0.13996527,23169 -80348,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCC1,0,0.07122864,28023 -80360,Cc1c(C(=O)OCC[N+]2(C)CCCCC2)oc2ccccc12,0,0.23569486,16272 -80363,S=c1nc(C2COc3ccccc3O2)[nH][nH]1,0,0.26226997,14676 -80372,C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccncc1,0,0.5190722,5705 -80374,O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCCCCCC1,0,0.112305105,25252 -80378,O=C1C=C(N2CCCCCC2)C2(CCCCC2)O1,0,0.27666345,13910 -80383,O=C(NCc1cccc(CNC(=O)C(=O)NCC2CCCO2)c1)C(=O)NCC1CCCO1,0,0.13490148,23561 -80386,Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)n[nH]c2=S)cc1,0,0.16297546,21356 -80389,O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccco1,0,0.5758525,4482 -80396,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccn1,0,0.12283367,24463 -80400,CC(=O)c1c(C)n(C2CCCCC2)c2ccc(O)cc12,0,0.37935346,9599 -80428,CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.6002985,3988 -80429,CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3OC)cc2c1,0,0.5072777,6014 -80447,C=CCc1cccc2cc(C(=O)NNC(=O)c3ccncc3)c(=O)oc12,0,0.19092262,19229 -80448,Nn1cnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.084565945,27249 -80449,O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccccn2)CC1,0,0.30968547,12383 -80457,O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,0,0.3657541,10097 -80460,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.099574186,26223 -80467,O=Cc1cn(CCC(=O)O)nc1-c1cccc2ccccc12,0,0.51414275,5851 -80470,Cc1cc(C)nc(NC(N)=NC(C)c2ccccc2)n1,0,0.16568911,21143 -80477,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1,0,0.4395678,7651 -80479,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NN1CCOCC1,0,0.29254052,13134 -80491,O=C(Cc1ccccc1)N1CCN(C2CCCCCC2)CC1,0,0.12954016,23956 -80493,O=C1C=C(N2CCOCC2)C2(CCCCC2)O1,0,0.1939522,19004 -80497,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.13944535,23207 -80506,CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)s1,0,0.64930314,3029 -80531,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)s1,0,0.46020037,7105 -80532,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)n1,0,0.23186421,16505 -80559,CCc1ccccc1N=Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O,0,0.8311396,534 -80562,CC1=CC=CC2=NC(=O)CC(C)(C(=O)O)N12,0,0.18158388,19916 -80610,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NCC1CCCO1,0,0.14028452,23140 -80612,CS(=O)(=O)N(CC(=O)NCc1ccncc1)C1CCCCC1,0,0.0673442,28204 -80626,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cnccn1,0,0.1703631,20766 -80627,CC(=O)NC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O,0,0.20614655,18173 -80628,C/C(=C\c1ccc2c(c1)OCO2)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.5597159,4824 -80630,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.16188537,21442 -80648,O=C(O)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1,0,0.5697219,4607 -80660,O=C(O)C1SCCN1S(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.101946875,26047 -80661,O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1,0,0.3113985,12314 -80668,CC1=C(C)CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C(C(=O)O)C1,0,0.055856805,28671 -80672,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1cccs1,0,0.2534593,15161 -80684,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCCn1ccnc1,0,0.3692397,9991 -80685,Cc1cc2cc3c(cc2nc1SCC(=O)O)CCC3,0,0.5634898,4726 -80687,CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccncc2)cc1,0,0.16720212,21036 -80695,O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1,0,0.63415545,3307 -80700,Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccccc3)nc12,1,0.73623073,1658 -80704,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1,0,0.18300179,19807 -80727,O=C(CN1C(=O)c2ccccc2C1=O)OCCOCCN=C1NS(=O)(=O)c2ccccc21,0,0.29124552,13186 -80732,O=C(C1CC1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.24722986,15533 -80745,CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1,0,0.4502639,7360 -80762,O=S1(=O)N=C(N(Cc2cccs2)c2ccc(O)cc2)c2ccccc21,0,0.4305048,7914 -80778,CCC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.2563404,15003 -80795,O=C(O)C1CCCCC1C(=O)N1CCCC1,0,0.07027798,28058 -80797,COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.2035904,18357 -80800,CCc1nnc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)s1,0,0.26497266,14527 -80802,CC(=O)Nc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,0,0.27048445,14220 -80826,COCCNc1c(-c2cc3ccc(C)c(C)c3[nH]c2=O)nc2ccccn12,0,0.69665736,2271 -80829,Cc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.5235161,5605 -80847,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2,0,0.16770443,20977 -80855,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.5963438,4065 -80856,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.084170125,27271 -80858,COc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.30389506,12631 -80859,CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1,0,0.29692692,12927 -80868,Cc1ccc2[nH]c(=O)c(CN3CCCCC3)c(-c3ccccc3)c2c1,0,0.6395632,3213 -80878,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1,0,0.25823185,14887 -80883,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12,0,0.6088995,3802 -80885,CN1CCN(C(=O)C2CCC(C)(C(=O)O)C2(C)C)CC1,0,0.09291755,26708 -80886,Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)N3CCOCC3)cc2c1,0,0.11192037,25284 -80890,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCC1CCCO1,0,0.08881577,26976 -80895,COc1ccccc1NC(=O)C(=O)NNS(=O)(=O)c1ccc2ccccc2c1,0,0.3311931,11419 -80928,N#Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCCC2,0,0.3788785,9617 -80930,O=S(=O)(c1cccc2cccnc12)N1CCN(Cc2ccccc2)CC1,0,0.3066956,12508 -80933,O=c1oc2ccccc2c(Nc2cc3ccccc3cc2O)c1[N+](=O)[O-],1,0.80337745,807 -80941,O=c1c2c([nH]c3ccccc13)CCCCC2,0,0.30212852,12707 -80947,O=C(CN1CCCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14025523,23144 -80953,O=C(NCC1CCCO1)C(c1ccccn1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.100492276,26162 -80966,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1cccnc1,0,0.32616696,11634 -80978,CC(=O)OC1C(N2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C,0,0.49178645,6370 -80996,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.31571886,12126 -80998,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1,0,0.04302598,29014 -81000,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.18163554,19911 -81001,CC1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)C3CC3)cc2)CC1,0,0.046827782,28924 -81024,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccs1,0,0.1353363,23529 -81039,Cc1ccc2cc(C)c3nnc(SCc4ccc(C(=O)O)cc4)n3c2c1C,0,0.36599764,10091 -81040,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc2c(c1)OCO2,0,0.63555413,3275 -81045,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.115932174,24982 -81060,O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1,0,0.5276649,5513 -81072,O=C(O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.37037888,9943 -81082,O=C(NNC(=S)NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07907759,27593 -81095,Cc1ccc2[nH]c(=O)c(CN(CCCO)C(C)c3nnnn3Cc3ccco3)cc2c1,0,0.15553458,21935 -81111,O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccncc1,0,0.35710704,10431 -81125,O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17783897,20181 -81144,O=C(CN1CCOCC1)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.14292504,22947 -81145,S=c1[nH]nc(NCCc2ccccc2)s1,0,0.24409182,15722 -81163,O=C(Nc1ccc2nsnc2c1)C1CC1,0,0.2532965,15177 -81175,O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1,0,0.29200613,13155 -81181,CC(=O)OC1C2CCC1C([N+]1(C)CCCCC1)CC2,0,0.21390352,17628 -81186,O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.56454813,4705 -81189,O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18485259,19684 -81193,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccncc1,0,0.55417067,4937 -81196,O=C(NCc1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1,0,0.6619855,2837 -81202,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccncc1,0,0.44289657,7566 -81211,O=[N+]([O-])c1ccc(N2CCOCC2)c2cccnc12,0,0.40029547,8861 -81231,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2,0,0.5873383,4242 -81245,Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,0,0.21327502,17671 -81252,COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1,0,0.62787306,3436 -81253,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCCCC1,0,0.17857705,20135 -81263,CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O,0,0.47742102,6691 -81279,COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1,0,0.33870187,11134 -81294,O=C(NCc1ccccn1)C(=O)Nc1cccc2ccccc12,0,0.11550776,25006 -81300,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC,1,0.26122877,14725 -81303,O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(C(=O)O)cc1,0,0.6160735,3677 -81324,Cn1cccc1/C=N/NC(=O)c1ccco1,0,0.25095248,15331 -81328,NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.2020211,18449 -81339,C/C(CCc1ccccc1)=N\NC(=O)C1C2CCCCC21,0,0.188558,19410 -81341,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)C1CC12CCC2,0,0.11279808,25214 -81345,O=C(NCCOCCNC(=O)OCc1ccccc1)OCc1ccccc1,0,0.23843424,16086 -81350,CC(C)CC1CC(C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O,0,0.17279273,20589 -81352,Cc1ccsc1/C=N/NC(=O)Nc1ccccc1,0,0.38865042,9279 -81357,Nc1[nH]nc2ncc3cc4ccccc4nc3c12,0,0.66753435,2742 -81375,CC1(C)Cc2ccccc2C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21,0,0.13074867,23855 -81377,CC(C(=O)c1ccc2ccccc2c1)N1CCCCC1,0,0.3490608,10726 -81378,C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2c(c1)OCO2,0,0.6800715,2533 -81384,CC(C)C(O)(CC#CCN1CCCC1)c1ccccc1,0,0.2830283,13573 -81389,CC1(C(O)(C#CCN2CCCCC2)c2ccccc2)CCCC1,0,0.31822455,12003 -81404,COc1ccc(NC(=S)NNS(=O)(=O)c2ccc3ccccc3c2)c(OC)c1,0,0.5951267,4086 -81413,Cc1occc1-c1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1,0,0.41464743,8384 -81416,O=[N+]([O-])c1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)cc1,0,0.4273933,8015 -81417,O=C(Nc1ccccc1)c1c2c(nc3ccccc13)CCCC2,0,0.6884831,2391 -81418,O=c1c2ccccc2nc2n1CCCN2,0,0.1794755,20068 -81420,CCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.39049998,9206 -81423,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.523729,5601 -81427,Cc1cccc(NC(=O)COc2ccc(/C=C\c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)c1,0,0.6922523,2328 -81445,COc1c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc2c1Br,1,0.611702,3757 -81455,COc1ccc(C2=NN(c3ccccc3)C(c3cccs3)C2)cc1,1,0.9028547,95 -81456,Cn1c(=O)n(C)c2cc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)ccc21,0,0.37160364,9901 -81467,COc1ccc(C2(C(=O)NCc3ccccc3Cl)CCOCC2)cc1OC,0,0.2569367,14966 -81471,CC1CCc2c(sc3ncn(CC(=O)N4CCCCC4)c(=O)c23)C1,0,0.14345977,22895 -81490,O=Cc1ccc(N2CCCC2)o1,0,0.30175596,12722 -81500,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.53366745,5384 -81507,Cc1cccc(-n2c(O)c(C=NC34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2=O)c1,0,0.28334326,13556 -81510,O=C(O)c1ccccc1OC(=O)C12CC3CC(CC(C3)C1)C2,0,0.07459012,27843 -81520,Cc1cc(C)nc(NC(=O)CSc2nccc(C)n2)n1,0,0.14950125,22375 -81523,COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)cc1OC,0,0.74128115,1573 -81528,C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccncc1,0,0.3358905,11249 -81535,O=C1NCCCC1C(=O)N1CCCCC1,0,0.059679795,28529 -81537,O=C(C1CC1)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.21604972,17490 -81543,Cc1cc(NC(=O)/C=C/c2ccco2)ccc1NC(=O)c1ccccc1,0,0.586089,4274 -81548,O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl,0,0.4562416,7216 -81549,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC,1,0.28162712,13664 -81561,CCOC(=O)C1=C(C)NC(=NC)SC1c1ccccc1,0,0.29103327,13195 -81564,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,0,0.2516653,15285 -81583,O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1,0,0.36592156,10094 -81584,CSC1=NC2(CCCCC2)CC12C=CC(=O)C=C2,0,0.39595354,9015 -81594,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2,0,0.7064864,2113 -81596,CC1(C)CC(=O)C/C(=N\NC(=O)C2CC2c2ccccc2)C1,0,0.13975744,23180 -81601,O=C(CSc1ccccn1)Nc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.1294353,23968 -81611,O=C1OCc2ccc(NC(=O)C3CC3)cc21,0,0.17461413,20426 -81615,COc1ccc(CC(=O)Nc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cc(C(=O)O)c2)cc1OC,0,0.46880105,6901 -81637,Cc1c(C)n2c3c(cccc13)CC2,0,0.3751839,9773 -81640,O=[N+]([O-])c1ccc(C=Nc2cccc3ccccc23)s1,1,0.7826628,1064 -81654,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.18884751,19381 -81674,O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccncc1,0,0.20349628,18362 -81678,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccco2)CC1,0,0.13397048,23629 -81697,O=C(NC1CCCC1)C(c1cccnc1)N(CCc1ccccc1)C(=O)c1ccco1,0,0.08762499,27048 -81700,CCCOc1ccc(N2C(=O)CC(NCc3cccnc3)C2=O)cc1,0,0.206748,18133 -81713,CC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2=O,0,0.33531156,11265 -81714,O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,1,0.79301214,937 -81715,C#CC[N+]1(CC#Cc2cccc3ccccc23)CCOCC1,0,0.232396,16465 -81718,O=C(Nc1cccc(OC(=O)N2CCCCC2)c1)N1CCOCC1,0,0.059654925,28532 -81722,O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC12CCC2,0,0.17134146,20689 -81725,CCCC1(C)NC(=O)c2ccccc2O1,0,0.2789868,13779 -81730,CC1CCC2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2C1,0,0.33523375,11269 -81734,O=C(Cc1ccccc1)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.12485973,24290 -81736,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCCOCC2)c2ccccc2)cc1,0,0.08115471,27465 -81738,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC3CC3)cc2)n1C,0,0.22286767,17052 -81739,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.17819186,20157 -81742,COc1ccccc1-c1noc(CSc2nc(N)cc(=O)[nH]2)n1,0,0.34737015,10785 -81745,O=C(N/N=C/c1ccccn1)c1cccs1,0,0.31903037,11971 -81747,COc1cccc(C(C(=O)NCC2CCCO2)N(CC2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.0682239,28156 -81765,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.100545034,26158 -81768,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N1CCOCC1,0,0.20486633,18272 -81775,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.1398852,23174 -81803,CC(=O)N1N=C(c2ccncc2)CC1c1ccccc1O,0,0.25784782,14916 -81810,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC(C)(C)C)c1cccs1,0,0.09879358,26287 -81813,COc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.062562905,28412 -81814,C/C(=N\NC(=O)C1(C)NC(C)(C)Cc2ccccc21)c1ccccc1,0,0.3037448,12638 -81819,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cc3ccccc3oc2=O)n1,0,0.26176867,14705 -81824,CC12CCC(C(=O)N(CC(=O)O)C1=O)C2(C)C,0,0.088395104,27001 -81828,C/C(=N/NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1cccnc1,0,0.14401194,22839 -81836,O=C(NCCOc1ccccc1-c1ccccc1)c1ccco1,0,0.43169066,7878 -81843,O=c1[nH]ncc(N2CCCCCC2)c1Cl,0,0.28706852,13383 -81857,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1,0,0.41128784,8498 -81864,CCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1cccnc1,0,0.0522221,28799 -81867,CC(=O)N(Cc1ccccc1)Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.45951584,7125 -81874,c1ccc(-c2nn[nH]n2)c(-c2nn[nH]n2)c1,0,0.1580833,21717 -81876,O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19037294,19274 -81888,Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12,0,0.70051545,2209 -81891,O=C(NC(=S)NCCCN1CCOCC1)c1cccc2ccccc12,0,0.20703726,18109 -81909,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1,0,0.06547364,28295 -81914,O=C(CN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12,0,0.12169249,24541 -81916,CN1CCCC(C#CC(O)(c2ccccc2)c2ccccc2)C1,0,0.4470977,7459 -81924,O=C(CCN1C(=O)c2ccccc2C1=O)NCCCn1ccnc1,0,0.084533356,27252 -81932,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1,0,0.43217883,7859 -81951,C=C(C)C1CC=C(C)/C(=N/NC(=O)C2CC2c2ccccc2)C1,0,0.22976157,16629 -81955,COc1ccc(CCCc2nc3ccccc3[nH]2)cc1,0,0.45770878,7182 -81956,Cc1ccc2c(ccn3cc4c(c(=O)n(C)c(=O)n4C)c23)c1,0,0.34729236,10789 -81961,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)C1CC1,0,0.18453968,19711 -81962,O=C(N/C(=C\c1ccc(-c2ccccc2)o1)C(=O)N1CCOCC1)c1ccccc1,0,0.07907306,27595 -81970,CC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1,0,0.2524411,15241 -81973,O=[N+]([O-])c1ccc(N2CCCCC2)c2ncccc12,0,0.512181,5896 -81974,C(=N/Nc1nncn1/N=C/c1ccco1)\c1ccco1,0,0.31964293,11944 -81997,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1,0,0.26373783,14591 -82022,O=C(Nc1nc(-c2ccccc2)ns1)c1ccncc1,0,0.27327335,14077 -82024,O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1,0,0.22455746,16961 -82028,O=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1ccccc1,0,0.26955554,14273 -82032,O=C(Cc1cccs1)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.18995847,19303 -82040,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-n1cnnn1,0,0.1784476,20144 -82046,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCO1,0,0.1880566,19441 -82061,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.1411338,23076 -82062,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.13866074,23270 -82064,O=c1nc(N2CCOCC2)nc(N/N=C/c2ccc3c(c2)OCO3)[nH]1,0,0.270759,14200 -82068,COc1ccc(CCNCC(O)Cn2c3ccccc3c3ccccc32)cc1OC,1,0.53675354,5314 -82088,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1,0,0.055085883,28692 -82106,CN1C(=O)Cc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.097573765,26381 -82110,CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.42086548,8195 -82111,O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,0,0.49446952,6319 -82120,COc1ccc(C(=O)NNC(=O)CCn2nnc(-c3ccc(Cl)cc3)n2)cc1OC,0,0.104261525,25861 -82127,O=C1CCN(C(=O)/C=C/c2ccccc2)c2ccccc21,0,0.41856208,8282 -82157,COc1ccc(S(=O)(=O)NCc2ccco2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.2793748,13763 -82169,Cn1nnc2cc(C(=O)Nc3ccc4ccccc4c3)ccc21,0,0.32489556,11702 -82174,c1cc(Nc2cccc3nccnc23)c2nccnc2c1,0,0.58655876,4260 -82189,NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.063745394,28367 -82198,Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.039342377,29085 -82201,O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccco1,0,0.22997561,16612 -82202,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1,0,0.37827584,9627 -82208,COc1ccc(NC(=O)CSc2nnc(N)n2CC(=O)Nc2ccc(OC)cc2)cc1,0,0.15922499,21643 -82211,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc2ccccc12,0,0.4708009,6843 -82214,CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)C(C(=O)NCCC(C)C)c1cccnc1)OCO2,0,0.16449979,21249 -82233,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C2CCCC2)c1,0,0.06863572,28139 -82238,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccncc3)C(=O)C12,0,0.17886971,20103 -82239,NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.16088454,21517 -82243,CC1=C(C)CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C(C(=O)O)C1,0,0.14488992,22771 -82254,Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C,0,0.4868658,6488 -82256,Cc1nc2ccccn2c1C(=O)NC1CCCc2ccccc21,0,0.40729418,8646 -82272,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccncc1,0,0.4064138,8672 -82274,Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1,0,0.84992963,382 -82278,CCOc1ccc2nc(Cl)c(CN(C(C)=O)C3CCCCC3)cc2c1,0,0.54646313,5095 -82281,CC(=O)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1,0,0.7125119,2040 -82308,COc1ccc(CN(C(=O)CCC(=O)N2CCCCC2)c2nccs2)cc1OC,0,0.0775955,27678 -82312,COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.18233278,19856 -82313,COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O,0,0.3650545,10120 -82317,CCc1cc2c(s1)N(CC(=O)OC)C(=O)CN=C2c1ccccc1OC,0,0.3548045,10518 -82327,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1cccs1)c1cccs1,0,0.06783789,28184 -82328,O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1,0,0.49155325,6375 -82334,Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccncc1,0,0.34690112,10812 -82338,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1,0,0.5906813,4170 -82341,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCCCC2,0,0.3610536,10273 -82347,O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccccc1,1,0.8305402,544 -82348,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.12620792,24187 -82351,O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.054440502,28713 -82352,O=C(CS(=O)(=O)c1ccccc1)Nc1cccnc1,0,0.1285738,24040 -82364,COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c3nnnn3c2c1,0,0.13559271,23500 -82367,Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NCC4CCCO4)cc3c(=O)n2c1,1,0.512134,5898 -82370,CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1,0,0.7870046,1008 -82373,S=C1NC2(CCCCC2)Nc2ccccc21,0,0.22823307,16732 -82378,Cc1ccsc1CNC1C2CC3CC(C2)CC1C3,0,0.39400503,9074 -82390,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1,0,0.46147257,7075 -82393,O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1N1CCOCC1,0,0.09570964,26511 -82402,N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2,0,0.8626343,291 -82403,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12,0,0.10726528,25647 -82404,O=C(CSc1ncn[nH]1)N1CCOCC1,0,0.0439826,28990 -82406,Nc1n[nH]c(C2CCCCC2)n1,0,0.1435531,22887 -82418,N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1,0,0.8256233,590 -82423,O=C(Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1,0,0.47691143,6707 -82429,O=c1c2ccccc2nnn1Cc1ccc2ccccc2c1,0,0.3668052,10066 -82434,CC1NC(C)(C)Cc2c1ccc1ccccc21,0,0.17544188,20357 -82439,CCOC(=O)CC1C(=O)NCCN1C1CCCC1,0,0.076344155,27752 -82445,O=C(/C=C/c1ccccc1)NC(=S)NNS(=O)(=O)c1ccccc1,0,0.2677112,14379 -82450,CCCC(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2,0,0.36441118,10140 -82460,S=C(Nc1ccc2nsnc2c1)N1CCCC1,0,0.22155295,17133 -82463,c1cncc(CNC2CCCC2)c1,0,0.2354726,16281 -82475,C/C(=N\NC(=O)CCc1ccccc1)C1C(=O)c2ccccc2C1=O,0,0.19061583,19247 -82485,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCCO2)NC1CCCC1,0,0.112919316,25205 -82491,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCOCC2)c(C(=O)c2ccccc2)c1,0,0.19819477,18713 -82493,S=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.61684245,3666 -82494,CCNS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,0,0.41347057,8423 -82504,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C,0,0.37739956,9679 -82512,O=C(N/N=C1\CCCc2oc(C(=O)O)cc21)c1ccccc1,0,0.10118174,26101 -82528,CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1,1,0.5446859,5137 -82536,Cc1cc(C)nc(Nc2n[nH]c(C)n2)n1,0,0.18527599,19649 -82537,O=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.26181445,14703 -82544,CC1(C)CC(=O)c2cnc3nc4ccccc4n3c2C1,0,0.31114614,12328 -82545,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1,0,0.13548458,23511 -82556,O=C(CC1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccccc1,0,0.39878297,8911 -82557,Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1,0,0.21893668,17301 -82572,Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccnc1,0,0.35612127,10475 -82573,c1ccc(Cn2c(NCc3ccncc3)nc3ccccc32)cc1,0,0.37830418,9626 -82576,O=[N+]([O-])c1cccc(-n2nnnc2CNCc2ccccc2)c1,0,0.33447587,11304 -82595,c1ccc2[nH]c(C3CC3)nc2c1,0,0.24769397,15517 -82598,O=C(Nc1ccncc1)c1ccc2ccccc2c1,0,0.19551884,18901 -82632,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O,0,0.48604202,6500 -82637,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1,0,0.7759468,1152 -82650,CCCCC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1,0,0.5544328,4933 -82662,COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccn4)cs3)cc2)nc(OC)n1,0,0.40846106,8598 -82665,O=C(O)COc1ccccc1C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O,1,0.7883313,989 -82672,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccncc2)cc1,0,0.28372404,13540 -82678,Cc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)c1C#N,0,0.40928006,8563 -82695,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1,0,0.28573906,13446 -82705,CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)cc1,0,0.28656378,13408 -82721,COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O,0,0.561569,4760 -82725,O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.11334176,25178 -82728,O=c1nc(/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)[nH]1,0,0.82225704,631 -82734,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccncc1,0,0.08107236,27472 -82741,O=C(O)Cn1cc(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc21,0,0.56612384,4665 -82750,O=C(c1cccnc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.22797559,16754 -82751,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c2c1,0,0.6726562,2658 -82769,COc1ccc(OCCCC(=O)Nc2ncn[nH]2)cc1,0,0.20920348,17942 -82775,O=C(/C=C/c1ccco1)Nc1nnc(-c2ccco2)s1,1,0.5345518,5364 -82781,O=C(CCC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccccn1,0,0.05149161,28822 -82784,Cc1ccc(CN2C3CCCC2CC(NC(=S)NCc2ccccc2)C3)cc1,0,0.32019576,11922 -82801,O=C(CCn1c(=O)oc2ccccc21)NCCC1=CCCCC1,0,0.07752432,27683 -82803,Cc1nc2cc(NC(=O)C3COc4ccccc4O3)ccc2s1,0,0.37098816,9925 -82805,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1,0,0.053439822,28754 -82812,CCc1nnc(N2C(=N)SCC2=O)s1,0,0.16155918,21466 -82813,Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1,0,0.35650316,10464 -82824,S=c1[nH]nc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2,0,0.3506963,10666 -82832,O=c1c([N+](=O)[O-])c(N2CCCC2)c2ccccc2n1-c1ccccc1,0,0.5282098,5496 -82837,C/C(=N/NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1,0,0.08626533,27141 -82873,Cc1ccc(SCC(=O)N=C2NC(=O)CS2)cc1,0,0.25342432,15165 -82877,O=Cc1c(Cl)[nH]c(=O)n1-c1ccccc1,0,0.4467768,7470 -82889,CC(C)C(c1nnnn1CCc1ccccc1)N1CCSCC1,0,0.18156683,19920 -82901,O=c1[nH]c2ccc(NC(=S)NC3CCCCC3)cc2[nH]1,0,0.13654418,23438 -82925,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2cccnc2)c1,0,0.24659896,15568 -82927,O=C1c2ccccc2C2(c3ccccc3)NCCCN12,0,0.32421085,11731 -82931,Cc1cc(C)nc(/N=C(\N)Nc2ccccc2-c2ccccc2)n1,0,0.5150573,5817 -82932,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1,0,0.54079634,5222 -82947,O=C(NCCCCNC(=O)c1ccccn1)c1ccccn1,0,0.15932508,21631 -82951,CC(=O)OC1OCCOC1NC(=S)NCc1ccco1,0,0.18179566,19901 -82957,O=C(NCCNC1CCC(c2ccccc2)CC1)c1cccs1,0,0.28505725,13480 -82963,Cc1c(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.10940049,25492 -82968,O=C(CN1CCOCC1)N1N=C(c2cccs2)CC1c1cccs1,0,0.23075716,16564 -82976,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1,0,0.4277416,8008 -82982,CC1CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccnc1,0,0.2855155,13455 -82986,Cc1[nH]c2ccccc2c1C(=O)CSc1ccccn1,0,0.3891997,9257 -82989,COCCN=C1Sc2nc3cc4c(cc3cc2CN1CC1CCCO1)OCO4,0,0.46653444,6948 -82993,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc3ncccc3c2)c1C,0,0.55804926,4860 -82997,COc1ccc2cc(C3OCCO3)c(Cl)nc2c1,0,0.5133514,5866 -82998,CCc1cccc(CC)c1NC(=O)CN1C2CCCC1CC(NC(=O)Nc1cccc(OC)c1)C2,0,0.15832007,21695 -83007,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.2052354,18245 -83017,O=C(CS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.1763996,20285 -83028,O=C(c1c(F)cccc1F)N(Cc1cccs1)C1CCCC1,0,0.2528862,15210 -83033,O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1,0,0.18331636,19785 -83045,O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccccc2)c1N1CCOCC1,0,0.28916273,13286 -83049,O=C(NCCCn1ccnc1)C(=O)NC1CCCCC1,0,0.13127656,23827 -83059,Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12,0,0.082270004,27385 -83066,O=c1c2c3c(sc2nc2n1CCC2)CCCCC3,0,0.34047616,11057 -83083,CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)c1ccccc1,0,0.23584408,16267 -83092,CC(=O)CSc1nnc(-c2cc(C)on2)o1,0,0.14457473,22797 -83096,Cc1ccsc1CNC12CC3CC(CC(C3)C1)C2,0,0.3776459,9664 -83100,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,0,0.5574371,4876 -83103,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)no1,1,0.37754297,9670 -83110,CC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.15115322,22255 -83111,Cc1ccc2c(c1)c(-c1ccccc1)nc1nnnn12,0,0.59904397,4015 -83117,CC1CN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC(C)O1,0,0.3739179,9822 -83127,Nc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2cccc(Cl)c2)n1,0,0.58806795,4228 -83142,CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1,0,0.5851103,4296 -83148,N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccncc1,0,0.2466579,15562 -83153,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CC1,0,0.14707468,22589 -83154,O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NC1CC1,0,0.20899738,17963 -83157,CCn1nnnc1NC(=O)c1ccc2ccccc2c1,0,0.2503329,15366 -83173,CN1CCN(C(c2cccs2)c2nnnn2Cc2ccc(F)cc2)CC1,0,0.19046503,19266 -83183,S=c1nc(-c2csc3c2CCCC3)[nH][nH]1,0,0.35237542,10609 -83191,Nc1ccc(N2CCOCC2)c2nonc12,0,0.2749818,13987 -83200,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2,0,0.18086271,19967 -83205,O=c1c([N+](=O)[O-])c(N2CCOCC2)c2ccccc2n1Cc1ccccc1,0,0.50925064,5966 -83210,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccccn1,0,0.13953061,23200 -83213,Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C,0,0.14108646,23078 -83219,Cc1cc2nc(-c3ccncc3)cc(C(F)(F)F)n2n1,0,0.39681458,8979 -83223,C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCOCC1,0,0.47464585,6759 -83260,CCc1c(C)nc2ncnn2c1NC1CCCc2ccccc21,0,0.5052177,6065 -83262,NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3,0,0.49086115,6385 -83267,O=C(CN1CCCCC1)Nc1ccc(N2CCCCCC2)cc1,0,0.24643737,15581 -83282,COCC(=O)NC1CC2CCC(C1)N2C(=S)Nc1ccccc1C(=O)OC,0,0.060171805,28514 -83303,O=C1CC(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)CS1,0,0.056724206,28634 -83318,CCOC(=O)C1CCN(C(=O)C2(NC(=O)NC3CCCCC3)CCCCC2)CC1,0,0.084156655,27274 -83322,O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3,0,0.46950844,6876 -83323,O=C1c2ccccc2-c2ccc(C(=O)N3CCCCC3)cc21,0,0.21605343,17488 -83333,COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)c1,0,0.6873795,2416 -83336,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCCC1,0,0.04052594,29064 -83338,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCC1,0,0.033661094,29159 -83339,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CCCCC1,0,0.22732286,16800 -83365,c1cncc(C2OCC3(CO2)COC(c2cccnc2)OC3)c1,0,0.16164094,21458 -83369,CC(C)C(c1nnnn1C(C)(C)C)N1CCN(Cc2cccnc2)CC1,0,0.22974199,16631 -83370,O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1,0,0.05585855,28670 -83371,O=C(c1cccs1)N1CCN(Cc2ccccn2)CC1,0,0.14807634,22492 -83382,Cn1c(SCC(=O)N2CCCC2)nnc1-c1cnccn1,0,0.03328906,29163 -83383,c1ccc2sc(NC3=NCN(CCN4CCOCC4)CN3)nc2c1,0,0.32882363,11533 -83385,O=C(CSc1nnnn1C1CCCCC1)NCc1cccs1,0,0.09523736,26544 -83417,CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.14025393,23145 -83421,O=C(Cn1nnc(-c2cccs2)n1)NCc1ccco1,0,0.14540552,22729 -83422,COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1,0,0.40891665,8585 -83437,Cc1ccnc(N2C3CCC2CC(O)(c2ccccc2)C3)n1,0,0.1775724,20199 -83439,CC(=O)c1c(C(C)=O)c(C)n(-c2cccc3cccnc23)c1C,0,0.5910776,4165 -83455,O=C(Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1)C1CCCCC1,1,0.09967147,26216 -83459,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccco1,0,0.20709892,18101 -83483,Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12,0,0.70870197,2081 -83486,Cc1ccccc1OCc1nnc(SCCN2CCCC2)n1-c1ccccc1,0,0.21341284,17660 -83488,CCC1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1,0,0.35095823,10656 -83503,O=C(c1ccncc1)N1CCN(C2CCCCC2)CC1,0,0.0756287,27792 -83507,CC(=O)NC1C(OCc2ccccc2)OC2COC(C)(C)OC2C1O,0,0.22201525,17098 -83512,Cc1cccc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1,0,0.09782829,26363 -83516,Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O,0,0.47617012,6719 -83519,CCOC(=O)c1c(NC(=O)C[n+]2ccccc2)sc2c1CCCC2,0,0.39599267,9012 -83528,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCCC2)cc1,0,0.32190484,11835 -83535,O=C(Cc1cccs1)NC(c1ccccc1)c1ccccc1,0,0.3808816,9543 -83539,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCC1,0,0.12121846,24576 -83544,CC1(C)Cc2nc(NC3CCCCC3)c(C#N)cc2CO1,0,0.4294521,7945 -83559,O=C(Nc1ccc(OC(=O)N2CCCCC2)cc1)N1CCOCC1,0,0.06353226,28377 -83569,O=c1c([N+](=O)[O-])c(N2CCOCC2)c2ccccc2n1-c1ccccc1,0,0.4638249,7015 -83580,C/C(CC(=O)NC1CCCC1)=N\NC(=O)C1CCCCC1,0,0.11061164,25384 -83588,CN1C(=O)/C(=C/C=C2\SCCN2C)OC1=S,0,0.6838697,2482 -83606,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1,0,0.14719516,22582 -83611,Cc1ccc2c(c1)c(=O)c1c3n2CCN(CC2CO2)C3CC1,0,0.4199282,8225 -83614,CCOC(=O)N1CCN(C(=O)Nc2ccc(NC(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1,0,0.17534071,20363 -83615,COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.061857343,28444 -83620,CN=c1sc2ccccc2n1CC(O)c1ccccc1,0,0.35245445,10599 -83623,N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1,0,0.6115386,3760 -83624,CC1CC(C)(C)NC(=S)O1,0,0.21847546,17327 -83635,O=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21,0,0.2714431,14157 -83636,Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(O)COc1cccc2ccccc12,0,0.52903414,5480 -83640,O=C(Nc1ccccc1-c1ccccc1)c1cccs1,0,0.50156665,6152 -83646,O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.51218504,5895 -83664,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCN1CCOCC1,0,0.253427,15164 -83680,O=C(CN1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.12150199,24554 -83684,Cn1c(CN2CCCC2)c(C#N)c2ccccc21,0,0.30694574,12493 -83700,S=c1[nH]nc(CNc2cccc(Cl)c2)o1,0,0.306503,12518 -83715,COc1cc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)C2COc3ccccc3O2)cc(OC)c1OC,0,0.26928648,14287 -83720,CC(/C=C/c1ccccc1)=N\NC(=O)CCc1ccccc1,0,0.5877502,4235 -83726,C(#Cc1ccccc1)CN1CCCCC1,0,0.24783646,15508 -83728,O=C(NNC1OC(CO)C(O)C(O)C1O)c1cccnc1,0,0.25984898,14810 -83731,CC1CCC2(CC1)OCC1(CCC3(COC4(CCC(C)CC4)OC3)C1=O)CO2,0,0.27545062,13965 -83732,O=C1NC2(CCCCCC2)Oc2ccccc21,0,0.2915363,13170 -83734,O=C(Nc1nccs1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.119819894,24655 -83740,COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccccc1)=N2,0,0.6530436,2974 -83741,CC(C(=O)NCCN1CCOCC1)(c1ccccc1)c1ccccc1,0,0.38887718,9268 -83748,Cc1ccc2c(c1)cc(CN(C(=O)N1CCOCC1)C1CCCC1)c1nnnn12,0,0.08288979,27349 -83750,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.16974904,20808 -83751,C[n+]1c2n(c3ccccc31)N=C(c1ccc(-c3ccccc3)cc1)CS2,0,0.7931464,936 -83753,O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCCC1,0,0.09970091,26214 -83755,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1OC,0,0.46102217,7082 -83765,O=C(C1CC1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.21727173,17410 -83769,c1ccc(C2=Nc3c(ccc4ccccc34)C(c3ccncc3)=NN2)cc1,0,0.53501964,5356 -83773,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CN3CCOCC3)o2)o1,0,0.3909431,9189 -83787,COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2,1,0.3619714,10229 -83791,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1cccnc1,0,0.24343583,15756 -83792,O=C(COc1ccc(-c2ccccc2)cc1)N1CCCC1,0,0.16457343,21242 -83803,CC1(C(=O)Nc2ccc3ccccc3c2)CC1(Br)Br,0,0.33480453,11289 -83804,O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccco1,0,0.04438139,28979 -83806,O=C1CCCS(=O)(=O)c2ccccc21,0,0.18739764,19485 -83807,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccncc1,0,0.2542525,15114 -83817,CN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1,0,0.10435595,25855 -83829,CCN=C1SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC,0,0.18760578,19470 -83833,Cc1cc(NC(=O)CS(=O)(=O)Cc2ccccc2)no1,0,0.09390758,26642 -83834,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccco1,0,0.14996782,22335 -83840,CC1(CC(=O)NN2C(=O)c3ccccc3C2=O)OCCCO1,0,0.13562363,23497 -83842,Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1,0,0.05768992,28601 -83853,Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)n[nH]1,0,0.41095325,8506 -83856,O=C(c1ccccc1)C(Nc1ccccn1)c1ccccc1,0,0.23114151,16541 -83857,Cc1ccn2c(C(=O)NN=C3CCCCCCC3)c(C)nc2c1,0,0.28044164,13709 -83877,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCN1CCOCC1,0,0.3300039,11482 -83895,Cc1ccc(C(=O)NNC(=O)CNc2cccc(Cl)c2)cc1,0,0.18352237,19768 -83905,O=C1CC2c3ccccc3C1C1C(=O)N(CCc3ccccc3)C(=O)C21,0,0.21973374,17245 -83909,O=C(CCC1CCCCC1)Nc1nccs1,0,0.2953615,12999 -83911,Cc1nc2ccccc2c(=O)n1-c1ccncc1,0,0.1823838,19849 -83921,N/C(=N\OC(=O)CCc1ccccc1)c1cccnc1,0,0.22784877,16765 -83922,N/C(=N\OC(=O)CC1CCCCC1)c1ccncc1,0,0.1790641,20096 -83925,N/C(=N\OC(=O)c1cccc2ccccc12)c1cccnc1,0,0.30200267,12717 -83926,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccnc1,0,0.24548271,15649 -83927,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.3904459,9208 -83941,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccco1,0,0.34624225,10834 -83952,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)Cc2ccccc2)c1C#N,0,0.41539255,8361 -83959,O=C(NC1C=CS(=O)(=O)C1)c1ccccc1,0,0.15029268,22306 -83964,CC1CCC2C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)C2C1,0,0.12931897,23980 -83966,Cn1c(N=Nc2ccc(N3CCOCC3)cc2)[n+](C)c2ccccc21,0,0.48305202,6562 -83979,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.34089094,11033 -83981,CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.5262457,5542 -83983,O=C(c1ccco1)N1CCN(C(=O)N2CCCC2)CC1,0,0.07811174,27652 -83987,O=C(NC1CC1)c1ccc2snnc2c1,0,0.090072475,26886 -83994,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1Cc1ccccc1,0,0.63454235,3297 -83997,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccncc2)no1,0,0.024817115,29228 -83999,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1,0,0.4066621,8665 -84000,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)n1,0,0.08644322,27127 -84011,O=C(NCC1CCCO1)c1cccc(NC(=O)c2cccs2)c1,0,0.12792,24074 -84012,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NCc2cccnc2)cc1,0,0.437282,7711 -84026,O=C(c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1)N1CCOCC1,0,0.07177303,27984 -84027,COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1OC,0,0.65939444,2878 -84029,O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.19868232,18681 -84030,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1cccs1,0,0.18615422,19580 -84031,O=[N+]([O-])/C(CN1CCOCC1)=N\Nc1ccc(Br)cc1,0,0.18251279,19840 -84041,O=C(NN=C1CCC(=NNC(=O)c2cccnc2)CC1)c1cccnc1,1,0.11128722,25338 -84045,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.20045406,18566 -84048,Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3,0,0.63135266,3366 -84051,COc1ccc(CCNC(=O)CC2SC(N)=NC2=O)cc1OC,0,0.07790908,27660 -84065,CCCCOc1ccc(NC(=O)CCSc2nccn2C)cc1,0,0.15799527,21725 -84071,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.049633875,28865 -84082,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1cccnc1,0,0.20021991,18585 -84089,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(=O)C=C2,0,0.6308947,3373 -84091,COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2)cc1,0,0.69817257,2242 -84100,Cc1cc(NC2CCCCC2)n2c(n1)nc1ccccc12,0,0.37762272,9667 -84103,Cc1c(C(=O)NC(=S)NCc2cccnc2)oc2ccccc12,0,0.26774457,14377 -84108,O=C1OC(NCc2cccnc2)(c2ccc(Cl)cc2)c2ccccc21,0,0.56315225,4737 -84119,O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCCC1,0,0.111668125,25301 -84121,O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1,0,0.2269426,16817 -84123,O=C(NC(=S)Nc1cccnc1)c1cccs1,0,0.24166657,15882 -84125,Cn1c(=O)n(C)c2cc(/C=C(/C#N)C(=O)NCc3ccco3)ccc21,0,0.69450235,2299 -84133,O=C(CN1CCC(NC(=O)c2ccccc2Cl)CC1)NCc1ccco1,0,0.10733936,25641 -84144,O=C(COc1ccccc1/C=C\c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])Nc1ccccc1,0,0.6396368,3209 -84145,CCc1ccc(NC(=O)CN(N=Nc2nonc2C)c2nonc2C)cc1,0,0.38677934,9353 -84148,O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccccc1-c1ccccc1,0,0.59354204,4113 -84161,CN1CCN(C(=S)NC(=O)c2ccco2)CC1,0,0.15655291,21846 -84166,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1,0,0.33655,11218 -84187,O=C(CN1CCCCC1)NCC1(c2ccccc2)CCCC1,0,0.21442531,17598 -84191,CCc1cc2c(N3CCN(C(=O)c4ccco4)CC3)ncnc2s1,0,0.49422714,6324 -84192,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3n2)cc1,0,0.5443545,5144 -84207,S=C1NCCOCCNC(=S)NCCOCCOCCN1,0,0.17166361,20664 -84214,COc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1,1,0.6181561,3633 -84215,C(#CCN1CCCCC1)COCc1ccccc1,0,0.2590117,14849 -84230,c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1,0,0.32347208,11761 -84261,O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccncc1,0,0.10415921,25870 -84271,COc1ccc(CC(=O)NNC(=O)c2cccnc2)cc1OC,0,0.08236459,27379 -84275,Cc1ccc2oc(-c3cc(NC(=O)c4ncn[nH]4)ccc3O)nc2c1,0,0.7030544,2170 -84284,C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\c1ccc2c(c1)OCO2,0,0.458587,7159 -84290,O=C(Cc1cccc2ccccc12)NCCOc1ccccc1F,0,0.16465336,21233 -84306,O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1,0,0.15016381,22315 -84334,COc1ccc(CCn2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1OC,0,0.37164232,9897 -84340,CCC(C(=O)NC(C)(C)C)N(C(=O)c1ccc(Cl)nc1)C1CCCC1,0,0.115075424,25038 -84347,O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1,0,0.3832932,9460 -84354,O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc21,0,0.39200127,9148 -84358,O=C(Cc1ccccc1)Oc1cccc(-n2cnnn2)c1,0,0.28627253,13417 -84362,C/C(=N/NC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O,0,0.14644597,22635 -84365,N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1,1,0.70410585,2154 -84384,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1CCc1ccccc1,0,0.25476506,15086 -84385,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccco1,0,0.10713118,25658 -84386,S=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1,0,0.2816199,13666 -84392,CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2nc(C)sc2c1,0,0.41225713,8468 -84393,O=C(NCc1cccnc1)C(=O)NC1CCCCC1,0,0.114814445,25058 -84401,CC1(c2ccccc2)CC(C)(C)N2C(=O)C(=O)c3cccc1c32,0,0.36369154,10161 -84402,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1,0,0.4188348,8269 -84403,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1cccs1)Nc1nccs1,0,0.0823472,27381 -84404,Cc1cc(NC(=O)C2C3C(=O)N(CC4CCCO4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.07372264,27889 -84406,O=C(CSc1n[nH]c(-c2cccnc2)n1)OC1CCCCC1,0,0.16377541,21311 -84419,CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1,1,0.24503183,15672 -84421,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccco3)n2)nc1,0,0.23660658,16205 -84422,Cc1nc2cc(C(=O)N3c4ccccc4CC3C)ccc2s1,0,0.32297465,11789 -84445,C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1,0,0.28277805,13590 -84446,CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2,0,0.33236945,11377 -84449,C[N+]1(CC2COC3(CCCCC3)O2)CCCCC1,0,0.17073493,20739 -84462,NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,0,0.45433456,7261 -84476,CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1,0,0.109404184,25491 -84484,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c2ncccc12,0,0.38440806,9431 -84487,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCC1CCCO1,0,0.47512224,6748 -84494,COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccncc2)cc1OC,0,0.060023803,28522 -84499,O=C(c1cnc2ccc(Cl)cc2c1Cl)N1CCOCC1,0,0.2765499,13914 -84527,Cc1cc(NC(=O)C2C3C(=O)N(c4cccnc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.096819356,26429 -84534,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1,0,0.2428825,15796 -84535,Cc1nc(C)c(-c2csc(N)n2)s1,0,0.25532028,15049 -84536,c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1,0,0.2504581,15357 -84550,Cc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1C,0,0.73290944,1710 -84565,CN1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1,0,0.26003924,14798 -84570,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCOCC1,0,0.18966983,19328 -84571,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCOc1ccccc1,0,0.20008942,18594 -84575,COC(=O)C1C(=O)c2c(C)noc2CC1(C)C,0,0.15528795,21952 -84582,O=C(NCCCN1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.3607517,10285 -84588,Cc1cc(C)nc(/N=C(\N)N2CCCCC2)n1,0,0.06064539,28499 -84592,CC1(C)CC(=O)C/C(=N\NC(=O)C2C3CCCCC32)C1,0,0.107752115,25616 -84597,CCCC(=O)Nc1nnc(C2CCCO2)s1,0,0.2432154,15776 -84601,Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12,1,0.5932492,4121 -84617,O=C(NCc1ccncc1)C(=O)N/N=C/c1cccnc1,0,0.08689138,27098 -84628,S=C1NCCOCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2,0,0.22132865,17147 -84639,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccncc1,0,0.20970002,17904 -84640,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1,0,0.19184181,19157 -84643,O=C(COc1ccc2ccccc2c1)Nc1ccncc1,0,0.18080641,19974 -84644,O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.298614,12857 -84654,O=C(CCCCCCC(=O)c1ccccc1)c1ccccc1,0,0.53707993,5309 -84660,O=C(Cc1cccs1)NC1CCCC1,0,0.20755766,18071 -84677,CN1CCN(C(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)CC1,0,0.4495413,7383 -84683,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCCO2,0,0.17090233,20727 -84696,O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.1028968,25958 -84704,O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1,1,0.8386299,471 -84715,O=C(Cc1cccc2ccccc12)N/N=C/c1ccncc1,0,0.24329852,15766 -84725,N#CC1=C(N)N2C(=C(C#N)C13CCCC3)Nc1ccccc12,0,0.66555864,2777 -84728,Fc1ccc(C(c2nnnn2C2CCCCC2)N2CCCC2)cc1,0,0.118145704,24786 -84729,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccccn1,1,0.6390027,3219 -84748,CN1C(=O)C(CC(=O)NCC2CCCCC2)SC1=Nc1ccccc1,0,0.14306128,22933 -84750,Cc1ccc2cccc(OC(=O)/C=C\c3ccccc3)c2n1,0,0.7943258,910 -84754,c1ccc(CNc2nc(-c3cccnc3)cs2)cc1,0,0.25963354,14823 -84760,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1c[nH]c2ccccc12,0,0.47549835,6736 -84761,O=C(Cc1cc(C(=O)O)c2ccccc2n1)Nc1ccccc1,0,0.20920976,17941 -84764,Clc1ccc(N=c2ssnc2Cl)nc1,0,0.5667712,4651 -84767,O=C(CSc1nnnn1-c1cccc2ccccc12)NC(C(=O)O)(c1ccccc1)c1ccccc1,0,0.44353858,7554 -84778,O=C(Nc1cccc2ccccc12)c1cnsn1,0,0.28577074,13443 -84782,COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1sccc1C,0,0.6815098,2512 -84783,O=C(NN1C(=O)C2CC=C(Cl)CC2C1=O)c1ccncc1,0,0.06426519,28344 -84784,CC[n+]1ccccc1/C=C/Nc1ccccc1,0,0.54533076,5123 -84790,O=C(CSc1nnc(-c2ccncc2)o1)N1CCCCCC1,0,0.039660145,29078 -84798,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2cccs2)CC1,0,0.2807231,13698 -84803,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2cccs2)C1,0,0.28343585,13552 -84813,Cc1cc(-c2ccccc2)nc(N/N=C/c2cccnc2)n1,0,0.5930932,4127 -84821,CC(C(=O)N1CCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O,0,0.043553863,28997 -84823,O=C1C=C(c2ccccc2)OC(c2ccccc2)O1,0,0.61086166,3767 -84829,O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.11923349,24699 -84835,Cc1nc2cc(NC(=O)NC3CC3)ccc2n1C,0,0.21186268,17768 -84836,O=C(NCCC1=CCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.08458518,27248 -84841,O=C1NC(=O)C(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)N1,0,0.24491142,15685 -84843,O=C1C=C(N2CCCCC2)C2(CCCCC2)O1,0,0.27666345,13911 -84846,CCN1CCCC1CNC(=O)C(=O)NC1CC1,0,0.174926,20399 -84855,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.08367757,27305 -84863,S=c1nc(SCc2ccccc2)[nH]c2ccccc12,0,0.47619006,6718 -84865,CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1,0,0.11154793,25314 -84869,N#Cc1ccc(-c2ccc(OCC(O)CN3CCOCC3)cc2)cc1,0,0.2822867,13619 -84870,O=C(NCCNCc1ccccn1)c1ccco1,0,0.21303947,17683 -84873,COc1ccc(C2CC(C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1,0,0.6923942,2325 -84875,Cc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1,0,0.13316026,23690 -84888,Cn1c(-c2ccccn2)[n+](C)c2ccccc21,0,0.30328572,12653 -84889,CC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1,0,0.343517,10938 -84891,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccncc3)ccc21,0,0.67670333,2587 -84893,CCn1c(C)[n+](CC)c2ccc(C(=O)N(C)c3ccccc3)cc21,0,0.3120811,12290 -84895,CC(CN1CCOCC1)OC(=O)C1COc2ccccc2O1,0,0.22173908,17121 -84899,Cc1nc2ccccn2c1C(=O)NC1CCCC1,0,0.20986168,17886 -84901,CC(=O)c1cccc(N2C(=O)C3C(C(=O)Nc4cc(C)on4)C4(C)C=CC3(O4)C2C(=O)NC(C)(C)C)c1,0,0.15626343,21873 -84904,O=C(C1CC1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.17241119,20614 -84908,O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NC1CCCC1,0,0.12890829,24012 -84911,O=C(Oc1cccc(OC(=O)N2CCCCC2)c1)N1CCCCC1,0,0.11056176,25387 -84914,O=C(NN=C1CCC(=NNC(=O)c2ccccn2)CC1)c1ccccn1,0,0.21627109,17479 -84917,CC1(C)COC2(OC1)C(=O)N(CN1CCOCC1)c1ccccc12,0,0.16299099,21355 -84939,O=C(Cc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.14344238,22897 -84940,CCCNC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.29970548,12818 -84941,O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1cccnc1,0,0.60602677,3861 -84947,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccco3)n2)o1,0,0.14546555,22722 -84948,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)C2c1ccco1,0,0.17796163,20177 -84949,O=C(/C=C/c1ccccc1)NC(N1CCOCC1)C(Cl)(Cl)Cl,0,0.4268721,8033 -84953,O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1,0,0.24230495,15843 -84965,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCC1,0,0.13841154,23288 -84990,O=C(NCc1cccnc1)C(=O)NCC1CCCO1,0,0.11846159,24760 -84996,NC1C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.29281515,13116 -85000,CC1(C)Cc2ccccc2C(NN=C2CCCC2)=N1,0,0.35288534,10584 -85002,Cc1cccc(N2C(=O)CC(SC(N)=Nc3ccccc3)C2=O)c1,0,0.27065453,14209 -85006,COc1ccc(CCN(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.06205921,28437 -85008,c1ccc2c(CN3CCCCCC3)c[nH]c2c1,0,0.25257146,15229 -85009,O=C(c1ccco1)N1CCN(Cc2nnnn2CC2CCCO2)CC1,0,0.074666,27836 -85013,CCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccncc1,0,0.12302194,24449 -85014,O=C(NNC(=O)c1ccncc1)NC1CCCCC1,0,0.064867884,28325 -85017,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.19546007,18905 -85021,Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.35832307,10383 -85030,COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.1863907,19561 -85032,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.072890155,27936 -85033,O=C(C[n+]1ccc2ccccc2c1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.39219013,9136 -85035,CN(C)CCCN1C(=O)C2CCc3[nH]c4ccccc4c3C2C1=O,0,0.25768173,14929 -85038,Cc1cc(NC2CCCCC2)nc2ccccc12,0,0.4351066,7772 -85045,Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.12759618,24095 -85048,Cc1nnc(SCc2ccc(CSc3nnc(C)c(=O)[nH]3)cc2)[nH]c1=O,0,0.26367503,14596 -85049,O=c1cnnc(Nc2ccc(Nc3ccccc3)cc2)[nH]1,0,0.36461878,10134 -85053,Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3,0,0.7143369,2014 -85059,O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.17142718,20683 -85061,O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.58463633,4304 -85063,O=C(NC1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.144761,22782 -85067,COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(F)cc1,0,0.30583552,12548 -85076,Cc1ccc(C(C(=O)NC(C)(C)C)N(CCCN2CCOCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1,0,0.42506725,8076 -85080,O=C(NC1CCCCC1)N1CCc2ccccc2C1,0,0.07063648,28044 -85084,CC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CCC2=O,0,0.34055957,11052 -85088,CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)N2CCC(C(=O)OCC)CC2)CC1,0,0.1805776,19989 -85118,CC(c1ccccc1)N1C(=O)c2ccccc2C1(O)Cc1ccccc1,0,0.5014638,6155 -85119,NNC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.39716443,8963 -85122,Cc1ccc(CN(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.104797415,25822 -85123,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.29643872,12955 -85125,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.1927941,19087 -85133,Cc1ccc(-c2csc(NC(=O)N3CCOCC3)n2)cc1,0,0.13448763,23599 -85134,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1ccccc1)c1cccs1,0,0.10926226,25502 -85154,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3)NC2=O)c1,0,0.4831813,6557 -85155,Cc1nn(CC(=O)Nc2cccnc2)c(=O)c2ccccc12,0,0.15394372,22034 -85162,O=C1NC(=O)/C(=C/C(=O)N2CCOCC2)S1,0,0.15516521,21961 -85165,Cc1cccc(NCC(=O)N/N=C\c2ccccn2)c1,0,0.27346942,14063 -85177,Cc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1,0,0.35281295,10589 -85192,C1=CCC(CN2CCN(C3CCCCCC3)CC2)CC1,0,0.23664118,16203 -85193,O=[N+]([O-])c1cc(S(=O)(=O)CCCN2CCOCC2)ccc1F,0,0.48741323,6471 -85194,c1ccc2c(c1)N1CCCN=C1N2CCN1CCCCC1,0,0.2449162,15684 -85199,COc1cc2c(cc1OC)C1(CCCCC1)CN(C)C2,0,0.27810767,13820 -85204,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1,0,0.6051021,3878 -85206,O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.27065876,14207 -85210,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1,0,0.07224612,27967 -85212,O=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12,0,0.49285907,6350 -85225,CC1(C)CC(=O)C/C(=N\NC(=O)C2CC23CCC3)C1,0,0.090948485,26824 -85230,O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccccc1,0,0.5772021,4441 -85231,COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCCC3)c3ccco3)n2)cc1,0,0.08552933,27188 -85256,O=C1C2C3C=CC(C3)C2C(=O)N1CCCCCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.25600332,15022 -85261,CC(=O)NCCCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.13121705,23828 -85264,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)NCc1ccco1,0,0.08214305,27395 -85275,O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1,0,0.5501025,5011 -85276,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\SC(=O)NC2=O)cc1,0,0.62795913,3432 -85281,CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12,0,0.7014546,2196 -85282,Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1,0,0.21277225,17706 -85285,Cn1nc([N+](=O)[O-])nc1Sc1cccc2cccnc12,0,0.38767293,9320 -85286,CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S,0,0.8348202,498 -85294,Cc1nsc2c1ccc1ccccc12,0,0.46030754,7102 -85297,COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccncc1,0,0.09645469,26450 -85299,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1=O,0,0.07036153,28056 -85319,Cc1cc2cc(C)c(NCCNC(=O)c3cccs3)nc2cc1C,0,0.68817014,2399 -85321,O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1,0,0.33473337,11298 -85343,Cc1cc(C)nc(/N=C(\N)N2CCc3ccccc32)n1,0,0.18089266,19964 -85347,CC(=O)N(c1ccccc1)c1nnc(-c2cnc(C)cn2)s1,0,0.32121897,11874 -85367,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.103536144,25917 -85376,O=C(CSc1ccccc1)NC1=NCCS1,0,0.13715766,23393 -85379,CCn1c(SCC(=O)N/N=C(\C)c2ccncc2)nnc1-c1ccccc1,0,0.20378251,18340 -85384,O=C(Cn1c(=O)c2ccccc2n(CC(=O)N2CCCCC2)c1=O)N1CCCCC1,0,0.08368877,27302 -85398,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCCc1ccccc1,0,0.5778179,4431 -85404,O=C(NCc1ccco1)c1ccc2ccccc2n1,0,0.32826805,11564 -85406,O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1,0,0.11119802,25351 -85408,O=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1cccc(C(F)(F)F)c1,0,0.54392195,5154 -85411,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1F,0,0.07961623,27567 -85414,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)C(=O)NC1CCCC1)c1ccccc1F,0,0.14068277,23109 -85416,O=C(NC1CCCCC1)Oc1cccc2ccccc12,0,0.25343361,15162 -85418,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.062295277,28424 -85426,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.2822906,13616 -85427,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC2=O)N1O,0,0.2069147,18122 -85428,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nccs1,0,0.0859999,27157 -85434,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCOCC1,0,0.042569697,29022 -85439,COc1ccc(OC)c(-c2csc(N(CC3CCCO3)C(=O)C3CCCCC3)n2)c1,0,0.39212692,9142 -85442,O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1,0,0.5246387,5585 -85451,CC(C)c1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2n1,0,0.5239517,5596 -85453,CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2,1,0.6099902,3782 -85483,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cnc2ccccc2c1,0,0.13656344,23435 -85486,O=C1CC(C(=O)NC2CCCCC2)C2(CCCCC2)O1,0,0.18678778,19532 -85492,COc1ccc(OC)c(-c2csc(N(CC3CCCO3)C(=O)Cc3ccccc3)n2)c1,0,0.6324021,3343 -85494,Cc1cc(NCC(c2ccccc2)c2ccccc2)n2ncnc2n1,0,0.4894007,6417 -85497,O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.2161467,17484 -85499,O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1,0,0.35792127,10406 -85504,CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1,0,0.24167943,15881 -85506,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1csnn1,0,0.14512506,22750 -85508,Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)N1CCOCC1)c1nnnn12,0,0.11777239,24821 -85513,COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC3(C)OCCCO3)o2)cc1,0,0.32526413,11677 -85515,COc1ccc(CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.112575516,25229 -85519,Brc1ccc2nc(-c3cccs3)c(NCC3CCCO3)n2c1,1,0.5337957,5382 -85520,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2cccnc21,0,0.11336551,25175 -85521,CCN(CC)CCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1,0,0.12430172,24334 -85524,O=C(CN1CCCC1)N1CCN(c2ccccc2)CC1,0,0.119612195,24675 -85526,CN(C)CCCN(C(=O)C1CCCCC1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1,0,0.1974414,18770 -85537,CC(=O)OCC1OC(OC(C)=O)C(NC(=O)Cc2ccccc2)C(OC(C)=O)C1OC(C)=O,0,0.12981036,23933 -85549,O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccco1,0,0.684387,2472 -85552,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)no1,0,0.047438186,28905 -85559,c1ccc2c3c(c(CN4CCCC4)cc2c1)COC3,0,0.43621203,7743 -85562,O=C(NC1CCC(c2ccccc2)CC1)c1cccnc1,0,0.18166763,19910 -85563,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1,0,0.3752193,9771 -85565,CN(C(=O)CSC1=NC2C(N=N1)c1cc(Br)ccc1N2C)C1CCCCC1,0,0.1094768,25483 -85567,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCC1CCCO1)c1ccco1,0,0.07906333,27596 -85568,COCCN(C(=O)C(=O)NC1CCCC1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.11560472,25000 -85575,CC(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.13855565,23279 -85585,Cn1c(SCc2ccc(Cl)cc2)nnc1C1CC1,0,0.23481458,16324 -85591,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccnc1,0,0.19387944,19014 -85596,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCC1)c1ccco1,0,0.09140325,26796 -85600,Cc1cc(NCc2ccco2)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,0,0.2645116,14545 -85603,COCCn1nnnc1C(c1cccs1)N1CCN2CCCC2C1,0,0.09966406,26217 -85606,Cc1cc(SCC(=O)N/N=C/c2cccnc2)nc2c(C)cccc12,0,0.6848344,2462 -85621,Cn1c(C(=O)OC(C(=O)NC(C)(C)C)c2cccnc2)cc2sccc21,0,0.24326843,15770 -85626,CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccco1,0,0.277104,13881 -85627,O=C(CN(Cc1ccco1)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1,0,0.08719752,27073 -85630,O=C(COc1cccc(-n2cnnn2)c1)NC1CCCCC1,0,0.13363738,23659 -85634,Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCCC1,0,0.1001442,26190 -85635,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1,0,0.19283257,19085 -85639,O=S1(=O)CCC(NC(=S)SCCOc2ccccc2)C1,0,0.16654557,21078 -85643,O=C(N/N=C/c1cccs1)C(=O)N1CCCC1,0,0.17678268,20254 -85657,CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12,0,0.45448476,7258 -85662,CCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccccn1,0,0.04372034,28996 -85665,CC1CN(C(=O)N2CCOCC2)CCN1C(=O)N1CCOCC1,0,0.07031864,28057 -85666,Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1,0,0.21966456,17249 -85667,Cc1nc2ccc(NC(=O)N3CCOCC3)cc2nc1C,0,0.19532895,18916 -85668,CC(C(=O)NCC1(c2ccccc2)CCOCC1)N1CCOCC1,0,0.16952094,20826 -85669,COCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)C1CCCCC1,0,0.13473794,23574 -85687,O=[N+]([O-])c1ccc(N2CCCCCC2)c2ncccc12,0,0.512181,5897 -85688,c1ccc(CNc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1,0,0.53951937,5252 -85703,O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1,0,0.718828,1928 -85707,CC(=O)Nc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1,0,0.41206142,8478 -85711,O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2,0,0.37128794,9913 -85738,O=C(NCC1COc2ccccc2O1)C1(c2ccccc2)CCCC1,0,0.27815944,13817 -85746,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1,0,0.31464726,12173 -85748,O=C(NCc1ccco1)C(=O)N1CCCC1,0,0.07662138,27730 -85753,CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)C12,0,0.16319288,21344 -85755,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1nn(C)cc1Cl,0,0.2051192,18255 -85759,CC(C(=O)Nc1ccncc1)(c1ccccc1)c1ccccc1,0,0.20674008,18135 -85761,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3ccncc3)n2)o1,0,0.04781378,28901 -85769,CC(C)C1Oc2cc3oc(=O)ccc3cc2C1=O,0,0.48740894,6472 -85779,Cc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1,0,0.2587919,14860 -85780,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,0,0.03173592,29182 -85783,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.11879299,24732 -85784,CCC1CC2(C)C3=C(CCC3)CC[N+]2(C)C1,0,0.2580475,14897 -85790,Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.047139525,28911 -85794,Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3,0,0.3980786,8939 -85814,Cc1cccc2cc(CNCC3CCCO3)c(Cl)nc12,0,0.5158986,5791 -85816,CCc1cc2c(NC3CCCC3)ncnc2s1,0,0.2469079,15550 -85822,COc1ccc(Cn2c(=O)cc(C)[nH]c2=S)cc1,0,0.27886018,13787 -85827,CCc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1ccncc1)=N2,0,0.32878727,11535 -85830,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)C1CCCCC1,0,0.16404897,21287 -85842,CC(C)N(C(=O)CN1C(=O)C(=O)c2ccccc21)c1ccccc1,0,0.5320904,5418 -85847,COc1ccccc1NC(=O)C(=O)N(c1cccnc1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.15939917,21624 -85848,O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)N1CCCC1,0,0.043791246,28995 -85853,CC1(C)CC(NCc2ccncc2)CC(C)(C)N1,0,0.17612988,20305 -85854,S=c1[nH]c2ccc3ccccc3c2[nH]1,0,0.40555647,8699 -85857,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1CCCO1,0,0.121606655,24549 -85880,c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1,0,0.5295854,5463 -85882,O=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.10793723,25604 -85892,CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ncn[nH]1,0,0.54849494,5051 -85913,O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1,0,0.63180214,3360 -85917,CC(NC(=O)C(=O)NN=C1CCCC1)c1ccccc1,0,0.14521912,22741 -85923,CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccccn1,0,0.3574848,10419 -85928,[O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2,0,0.26573548,14492 -85929,COc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)cc1,0,0.81730664,664 -85930,Cn1c(CNC2CCCCC2)nc2ccccc21,0,0.20783037,18039 -85947,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccco2)CC1,0,0.2328783,16426 -85952,O=C(CC1CCCCC1)Nc1nc2ccccc2s1,0,0.34717935,10797 -85954,COc1ccc(/C=N/NC(=O)Nc2ccc3nsnc3c2)c(OC)c1,1,0.6964377,2274 -85957,Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3,1,0.69083273,2348 -85958,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,0,0.62255996,3554 -85959,COC(=O)c1ccccc1OC(=O)c1cc[n+]([O-])cc1,0,0.13322,23686 -85966,CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.620527,3587 -85975,O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1,0,0.55260783,4956 -85993,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCN3CCOCC3)n2)cc1,0,0.32568094,11659 -85995,c1ccc2c(c1)COC(CNC1CCCCC1)OC2,0,0.25348687,15156 -85997,c1ccc2c(c1)COC(CN1CCCCC1)OC2,0,0.23619199,16238 -86003,O=C(Nc1ccc2ccccc2c1)NC1CCS(=O)(=O)C1,0,0.17110085,20710 -86020,CCN1CCN(c2cc3nc(C)n(Cc4ccccc4)c(=O)c3cc2NC(=O)c2ccccc2F)CC1,1,0.7325507,1714 -86023,CC(Sc1ccccc1)C(=O)NN=C1CCCC1,0,0.17418155,20473 -86026,Nc1nonc1C(=O)N1CCCC1,0,0.077081494,27712 -86033,COc1ccccc1NC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.13345377,23669 -86039,COc1ccc(CCNC(=O)C(=O)NCc2ccccn2)cc1,0,0.10474868,25826 -86041,Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(C3CCCCC3)CC2)cc1,0,0.17319262,20555 -86048,CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1,0,0.5251995,5572 -86064,O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1C1CCCCC1,0,0.1409678,23090 -86069,CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C,0,0.4422921,7589 -86073,Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)[nH]1,0,0.7233386,1857 -86078,CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)C(C(=O)OC)C1=O,0,0.13888119,23248 -86080,O=C(Cc1ccccc1)NCC1OCCc2ccccc21,0,0.22809331,16740 -86092,Cc1cccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.5698784,4605 -86096,c1ccc2c(NCC3CCCO3)nc(N3CCCCC3)nc2c1,0,0.3421591,10981 -86108,c1ccc2c(NCC3CCCO3)nc(N3CCOCC3)nc2c1,0,0.28918013,13285 -86112,Cc1c(C(=O)N/N=C/c2ccncc2)no[n+]1[O-],0,0.18095845,19961 -86115,O=C(c1ccc(F)cc1)n1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.2557814,15031 -86124,c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1,0,0.23293407,16424 -86129,Cn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.23510182,16305 -86140,N#CCSc1nc2ccccc2c(=O)n1CC1CCCC1,0,0.26476884,14534 -86147,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.31941882,11956 -86153,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.2563814,14998 -86156,O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(F)cc1,0,0.08361856,27309 -86159,Nc1c(NCCN2CCCCC2)c2ccccc2oc1=O,0,0.38764933,9321 -86160,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1,0,0.09678014,26431 -86167,CC(c1ccccc1F)n1cc(C(=O)NCCCc2nc3ccccc3[nH]2)nn1,0,0.26929957,14285 -86171,C/C(=N\NC(=O)CCCNc1cccc(C)c1)c1ccncc1,0,0.26843387,14337 -86173,CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1,0,0.3445514,10893 -86175,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)c1ccco1,0,0.6063929,3848 -86183,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cccc2ncccc12,0,0.109909,25442 -86186,COCCN(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.08010305,27541 -86191,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc2ccccc12,0,0.23474918,16328 -86199,O=C(NCCN1CCOCC1)C(=O)NCc1ccco1,0,0.15405326,22025 -86208,c1ccc2c(c1)nc(NCc1ccc3c(c1)OCO3)n2CCN1CCOCC1,0,0.34429872,10904 -86213,Cc1cc(NC(=O)CSc2ncn[nH]2)no1,0,0.13388063,23640 -86217,O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccncc1,0,0.31879035,11983 -86224,C[N+]1(C2CCC3CCCC2C3O)CCCCC1,0,0.37992248,9576 -86229,Nc1ccc2nc(CCCCCCc3nc4ccc(N)cc4[nH]3)[nH]c2c1,0,0.73183066,1731 -86230,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCCO2,0,0.5312933,5437 -86241,S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1,0,0.57214224,4557 -86246,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)/C1=N/O,0,0.08258015,27363 -86248,CC1CCCN(C(=O)CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)C1,0,0.038318004,29098 -86259,CCN(C(=O)CC(C)C)c1nnc(Cn2nnc3ccccc32)s1,0,0.17737904,20212 -86261,COc1ccc(CCNC(=O)C(=O)N/N=C/c2cccs2)cc1OC,0,0.2967419,12937 -86276,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccccc1)N1CCCCC1,0,0.39525652,9033 -86291,O=C(Cn1cnc([N+](=O)[O-])n1)NC1CC1,0,0.08539307,27195 -86294,Clc1ccc(/C=C/c2ncc3ccccn23)cc1,1,0.72157395,1880 -86296,COc1ccc(C(C(=O)NCCC(C)C)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)c(OC)c1,0,0.12510899,24274 -86299,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccncc2)c1,0,0.19168991,19170 -86303,Cc1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)nc2)cc1,0,0.62474644,3516 -86305,CCN1CCN(C(=S)NCC2CCCO2)CC1,0,0.171706,20658 -86310,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.23272935,16440 -86314,Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C,0,0.7910425,956 -86315,O=C1OC2(CCCC2)OC(=O)C1=Cc1c[nH]c2ccccc12,0,0.5672462,4644 -86326,Cc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3F)c3nnnn3c2c1,0,0.26693544,14432 -86345,COc1ccccc1Nc1ccc(C(=O)NCc2cccs2)cn1,0,0.3589847,10358 -86349,Cc1ccc2c(c1)nnn2C1CCN(C(=O)NCc2ccccc2)CC1,0,0.15166129,22219 -86351,CC1(C)CC(=NNC(=O)c2n[nH]c3c2CCC3)CC(C)(C)N1,0,0.25851744,14878 -86352,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccn1,0,0.14119613,23074 -86354,O=C(Nc1ccc(-c2ccccc2)cc1)c1ccco1,0,0.4797371,6636 -86357,CCN(CC)C(=O)/C(=C\c1ccncc1)NC(=O)c1ccccc1,0,0.025502877,29225 -86377,CC(=O)c1cc2c(cc1NC(=O)C1CCC1)OCO2,0,0.13792664,23326 -86386,Cc1ccc(C(=O)N/N=C/c2cccc(OC(=O)/C=C/c3ccco3)c2)cn1,0,0.30035606,12780 -86388,COc1ccc(CCN(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.08357235,27311 -86389,COc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1,1,0.54852575,5049 -86392,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccco1,0,0.15731329,21788 -86395,CC(NCc1cccs1)C(=O)NC1CCCCC1,0,0.19267401,19099 -86403,COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2cccs2)n1,0,0.18191119,19891 -86430,C/C(=N\Nc1ccccc1)c1cc2ccccc2oc1=O,0,0.63721955,3249 -86438,CC1(C)NC(C)(C)/C(=C\c2cccs2)C(=O)C1=O,0,0.5764927,4461 -86441,CCN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S,0,0.614713,3700 -86442,CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(OC(C)=O)CC12C,0,0.16014256,21570 -86447,O=C(CC1CCCCC1)NCc1ccco1,0,0.21536045,17538 -86448,O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccnc1,1,0.3412554,11016 -86451,S=C(NCC1CCCO1)Nc1cccc2ccccc12,0,0.22222105,17087 -86452,c1coc(CNc2nc(-c3cccs3)cs2)c1,0,0.38749927,9325 -86454,O=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1,0,0.073996745,27873 -86464,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1cccnc1,0,0.118515074,24756 -86470,Cn1ccnc1C(O)(c1ccccc1)c1nccn1C,0,0.1829644,19808 -86475,Cc1nnc(SCc2ccccc2CSc2nnc(C)s2)s1,0,0.4483352,7422 -86478,COc1cccc(NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.1760945,20310 -86481,O=S(=O)(NCCn1cccc1)c1ccc2ccccc2c1,0,0.3490056,10729 -86482,COc1ccc(-c2csc(-c3[nH]cnc3N)n2)cc1,0,0.63912153,3217 -86483,Cc1ccn2cc(C(=O)NCc3ccco3)nc2c1,0,0.23776916,16129 -86495,c1ccc2c(c1)nc(N1CCOCC1)c1ccccc12,0,0.54210955,5193 -86496,CCOC(=O)c1oc2ccccc2c1CN1CCCCC1,0,0.29519364,13008 -86503,O=C(CSc1ccccn1)Nc1cccc2ccccc12,0,0.20523944,18243 -86515,COC(=O)CN1C(=O)N/C(=C/c2cc3c(cc2OC)OCO3)C1=O,0,0.2259987,16871 -86525,COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3,0,0.7557025,1382 -86527,O=C(Nc1cccnc1)OC1CCCCC1,0,0.25858232,14873 -86531,O=C(Nc1cccnc1)OC1CCCC1,0,0.24644357,15580 -86539,CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.17246133,20610 -86541,CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CO1,0,0.50794077,5998 -86543,CCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.16588522,21131 -86547,CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1,0,0.21515024,17554 -86552,O=C1CCC([N+](=O)[O-])C(c2cccc3ccccc23)N1,0,0.19029409,19284 -86553,CCOC(=O)c1nnsc1Nc1ccc(C)c(C)c1,0,0.3038035,12635 -86573,c1csc(CNCc2ccncc2)c1,0,0.20673919,18136 -86584,C=CCN1CCN(C(CCC)c2nnnn2Cc2ccco2)CC1,0,0.09509554,26559 -86586,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccs2)n1,0,0.16174012,21453 -86597,CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.4216638,8174 -86598,O=C(NCc1ccncc1)C(=O)NC1CC1,0,0.10550454,25779 -86601,O=C(CN1CCOCC1)n1c2c(c3ccccc31)CCCC2,0,0.23991437,15995 -86605,N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1,0,0.121000156,24587 -86616,Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,0,0.3390739,11117 -86626,c1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1,0,0.34546453,10864 -86627,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CN1C(=O)C(=O)c2ccccc21,1,0.370268,9946 -86628,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,0,0.10819871,25586 -86630,O=C(NCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.153139,22093 -86632,CN(C)c1nc(=S)nc(NCc2ccccc2)[nH]1,0,0.1303285,23889 -86638,O=C(CN1CCOCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.73738474,1631 -86641,CC1(C)CC(=O)C(C=NCC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1,0,0.17711264,20231 -86649,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.41986066,8229 -86665,CC1(C)CC(NC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)CC(C)(C)N1,0,0.10234071,26015 -86668,O=[N+]([O-])/C(CN1CCCCC1)=N\Nc1ccc(Br)cc1,0,0.23529744,16292 -86692,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccs1,0,0.19805703,18728 -86693,Nc1ccc2c(c1)OC1(CCCCC1)O2,0,0.22841513,16724 -86701,CC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1cccc2c1CCCC2,0,0.10782915,25610 -86704,COc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1,0,0.17023243,20774 -86714,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1,0,0.23296791,16423 -86720,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1ccccn1,0,0.26707697,14425 -86726,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CCCCC1,0,0.14774269,22525 -86729,CC(=O)Nc1ccc(OCC[n+]2cccc(C(N)=O)c2)cc1,0,0.18120033,19946 -86736,O=C(NC1CCCC1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.0836363,27308 -86739,CC(C)n1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14228974,22999 -86780,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1,0,0.16773263,20973 -86781,C/C(=N/OC(=O)C1CC1c1ccccc1)c1ccccc1,0,0.2929749,13104 -86785,CN1CCN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CC1,0,0.73210996,1723 -86791,CC(C)CN1C2CCCC1CC(NC(=S)NCc1ccco1)C2,0,0.37958536,9590 -86792,COc1nc(OC)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.18997666,19300 -86808,O=C(CSc1nnc(-c2ccncc2)o1)N1CCCC1,0,0.0357334,29132 -86814,O=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1,0,0.12162055,24547 -86821,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11874319,24740 -86832,O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)OCCO2,0,0.14615609,22662 -86833,CC1=NN(C(=O)CCc2ccccc2)C(O)(c2ccncc2)C1,0,0.23462401,16332 -86837,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)c1,0,0.4898321,6406 -86845,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccncc1,0,0.18905178,19367 -86849,Cc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1,0,0.33948302,11102 -86850,O=C(CCc1ccccc1)NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.29232156,13145 -86851,O=C(NNC1CC(c2ccccc2)=NN1C(=O)c1ccccc1)c1ccccc1,0,0.26372054,14592 -86853,O=C1CC(c2ccco2)CC(O)=C1C=Nc1ccccc1-c1ccccc1,0,0.8341866,504 -86855,Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C,0,0.16206795,21427 -86856,CC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2,0,0.30280226,12674 -86869,O=C(NC(=S)NCc1ccccc1)c1cccnc1,0,0.19486718,18948 -86874,O=C1COc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc2N1,0,0.18541539,19639 -86875,O=C(CSc1nc2ccccc2o1)Nc1nccs1,0,0.22221887,17088 -86887,CCCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O,0,0.19352855,19036 -86897,CCc1nnc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)s1,0,0.7957835,896 -86898,O=C(NCc1cccnc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.095778026,26500 -86915,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)NC1CC1,0,0.051068664,28832 -86922,c1cc(CNC2C3CC4CC(C3)CC2C4)ccn1,0,0.3983192,8931 -86940,CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.22596818,16875 -86950,Cc1c(NC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.055556398,28679 -86957,CCc1nnc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1N,0,0.65560967,2941 -86968,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1,0,0.15266173,22142 -86975,c1ccc2sc(NC3=NCN(CC4CCCO4)CN3)nc2c1,0,0.33135107,11414 -86983,CN1Cc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,0,0.14478981,22779 -86994,O=C(CC(=O)NN=C1CCCCCC1)NCc1cccnc1,0,0.14100105,23084 -86996,O=c1c2c(nc3nc(NCc4cccc5ccccc45)[nH]n13)CCC2,0,0.3751386,9775 -87008,S=C1NCCNC(=S)NCCOCCOCCN1,0,0.20842162,18006 -87015,CN(C)CCCN(C(=O)COc1ccccc1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1,0,0.3465879,10817 -87018,Cc1cc(N2CCCC(C(=O)Nc3cccc4ccccc34)C2)n2ncnc2n1,0,0.4284933,7982 -87019,O=C(NC1CCCC1)C1CCCN1C(=O)Oc1ccccc1,0,0.13668883,23420 -87024,CCCCCC1=NN2C(=O)CC(=O)N=C2S1,0,0.24523653,15662 -87025,CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccncc1)C(C#N)C#N,0,0.12668242,24159 -87026,CC1CN(Cc2nnc(-c3ccccc3)o2)CC(C)O1,0,0.09954031,26229 -87028,O=C(NC1CC1)C1CCCN1C(=O)NC1CCCCC1,0,0.14582352,22692 -87030,Cc1ccc(S(=O)(=O)Nc2n[nH]nc2C(=O)NC2CCCCC2)cc1,0,0.09628792,26467 -87044,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCN1CCOCC1,1,0.1182482,24776 -87045,COc1ccc(CCNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.093081474,26695 -87058,COc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1,0,0.1749805,20392 -87067,CN1CCN(CC#CCC2(O)c3ccccc3-c3ccccc32)CC1,0,0.35167503,10629 -87076,Cc1nnc(SCC(=O)NC2CC2)n1CC1CCCO1,0,0.08921289,26953 -87079,O=C1CC(c2cccs2)c2ccc3ccccc3c2N1,0,0.5171368,5759 -87083,C(=C/c1ccccc1)\CNCC1CCCO1,0,0.3053007,12572 -87097,O=C(CCn1nnc2ccccc21)NNC(=O)C1CCCCC1,0,0.0632041,28389 -87100,O=C(c1ccncc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.18548745,19634 -87103,O=C(COC(=O)c1ccccn1)Nc1cccc2ccccc12,0,0.13913986,23226 -87109,Nc1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O,0,0.4544957,7257 -87110,O=C(Nc1ccccc1C(=O)N1CCCC1)C1COc2ccccc2O1,0,0.08854256,26993 -87124,CCn1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1,0,0.5380271,5290 -87138,C[N+]1(CC2COC(c3ccco3)O2)CCCCC1,0,0.21132112,17795 -87139,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.1751863,20374 -87140,COc1ccc(C(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.48235014,6575 -87142,CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1,0,0.7798707,1099 -87144,S=c1[nH]nc(C2(c3ccccc3)CCCC2)o1,0,0.23520704,16297 -87147,Cc1ccc2nc(-c3ccncc3)c(NC3CCCCC3)n2c1,0,0.66548324,2779 -87155,COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2,0,0.42935002,7951 -87157,O=C(Cc1cccs1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.4042447,8731 -87162,COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3nc4ccccc4[nH]3)C2)cc1,0,0.60125935,3964 -87178,Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C,0,0.44503996,7518 -87184,O=C(Cc1cccc2ccccc12)Nc1cccnc1,0,0.18188414,19894 -87188,O=C(NC(c1ccccc1)c1ccccc1)C1CCCO1,0,0.49250486,6354 -87190,COCCN(C(=O)/C=C/c1ccccc1)c1nnc(-c2cccnc2)s1,0,0.5107264,5922 -87192,Cc1cc(C)c2ccc(=S)[nH]c2n1,0,0.48979378,6407 -87195,Cc1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)cn1,0,0.2490588,15427 -87196,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccncc1)c1ccc(Cl)nc1,0,0.12315331,24438 -87205,O=C(NCc1ccccn1)C(=O)NCc1ccccn1,0,0.11397414,25125 -87217,CC1(C)C2CCC(C2)C1(C)NC(=O)CNC1CCCCC1,0,0.20403515,18330 -87220,CS(=O)(=O)N1CCc2cc(C(=O)NC3CC3)ccc21,0,0.09195163,26761 -87232,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc2c(c1)CCC2,0,0.3894154,9250 -87233,O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCCCC1,0,0.13541208,23521 -87236,O=C(NN=C1CCCCCCCCCCC1)c1ccncc1,0,0.17004572,20784 -87242,O=C(O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1,0,0.17058088,20750 -87251,Nc1cc(=O)[nH]n1C1CCCC1,0,0.090841785,26835 -87261,S=C(NCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1,0,0.19459173,18962 -87262,CCCc1nnc(SCC(=O)N2CCOCC2)n1CC1CCCO1,0,0.04002905,29073 -87264,O=C(NC1CC1)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.09229232,26740 -87272,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1,0,0.11865126,24746 -87275,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1,0,0.20042196,18569 -87279,O=C(NCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.13720594,23387 -87282,C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1,1,0.32251403,11811 -87293,CCOC(=O)c1c(NC(=O)C[n+]2ccc(N(C)C)cc2)sc(C)c1C,0,0.443952,7546 -87295,O=C(NCCC(c1ccccc1)c1ccco1)c1cccs1,0,0.34081966,11038 -87312,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.30496773,12588 -87327,O=C1NCC(COc2cccc3ccccc23)O1,0,0.21483995,17570 -87329,CC1=N/C(=C/c2cccnc2)C(=O)O1,0,0.37450954,9796 -87333,NC(=O)C1(N2CCCCC2)CCN(C(=S)NCCc2ccccc2)CC1,0,0.1364592,23445 -87335,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.08734103,27066 -87336,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccn[nH]1,0,0.43375364,7806 -87340,O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O,1,0.53070474,5449 -87348,CC1(C)CC(NCc2ccccc2)CCO1,0,0.22806643,16743 -87359,O=C(Nn1c(C2CCC2)nc2ccccc2c1=O)c1cccs1,0,0.25036845,15362 -87361,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C2CCCCC2)cc1,0,0.20101488,18525 -87386,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1,1,0.061345603,28468 -87390,CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21,0,0.70273906,2176 -87392,CC1CC2(C)C3=C(CCCC3)CC[N+]2(C)C1,0,0.18316613,19796 -87404,NC1=NN=C(N2N=C(c3ccco3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.5770247,4447 -87425,CCC1(C)CC2(CCCN(CCC(=O)c3ccccc3)C2)CCO1,1,0.59204555,4150 -87426,O=C(NNC(=O)C1CCCCC1)c1ccco1,0,0.07209852,27970 -87429,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3cccs3)n2)o1,0,0.14152989,23053 -87438,COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1,0,0.14598715,22681 -87447,O=C1c2ccccc2N2C(=O)c3ccccc3C2N1Cc1ccccc1,0,0.6119813,3754 -87449,O=C(Nc1ccncc1)c1sc2ccccc2c1Cl,0,0.28186825,13647 -87451,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCCN2CCOCC2)CCCCC1,0,0.07779806,27664 -87463,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.09045805,26857 -87468,O=c1c2c3c(sc2nc2n1CCC2)CCCC3,0,0.34047616,11058 -87475,O=C(N/N=C/c1cccnc1)C1CCCCC1,0,0.38636583,9371 -87483,C=CCC1C=C(Cc2ccccc2)CC(CC=C)N1,0,0.31420514,12193 -87487,Cc1cc(C)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1,0,0.30699736,12488 -87492,Cc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)n1,0,0.5162692,5784 -87494,CSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O,0,0.617463,3650 -87497,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.11287957,25207 -87500,Cn1c(-c2cccs2)[n+](C)c2ccccc21,0,0.35267004,10594 -87513,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.5838052,4321 -87521,COc1ccccc1NC(=O)CCSc1nnc(-c2ccc(O)cc2)o1,0,0.14056934,23117 -87522,Cc1ccc2nc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)sc2c1,0,0.19595326,18867 -87525,CN1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,0,0.24863522,15454 -87526,COc1ccc(C2=NN(c3nc(C(=O)O)cs3)C(O)(C(F)(F)F)C2)c(OC)c1,0,0.4562037,7218 -87534,O=C(NNC(=O)c1cccnc1)NC1CCCCC1,0,0.09694429,26420 -87536,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccncc1,0,0.3751762,9774 -87538,c1ccc(CNc2ncnc3sc4c(c23)CCCC4)nc1,0,0.5549051,4924 -87543,O=C(NCCCn1ccnc1)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.05289087,28773 -87548,O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccc(Br)cc1,0,0.23783208,16124 -87562,c1ccc(CNC23CC4CC(CC(C4)C2)C3)nc1,0,0.48954767,6416 -87566,Cc1nnc(SCCCCSc2nnc(C)c(=O)[nH]2)[nH]c1=O,0,0.2109211,17814 -87573,Nc1nonc1OCCOCCOCCOc1nonc1N,0,0.26798856,14361 -87581,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,0,0.29292262,13109 -87585,O=C(Cn1nnc(-c2cccs2)n1)NCc1cccs1,0,0.14863326,22457 -87588,CC1(C)Cc2c(sc3ncn4c(=S)[nH]nc4c23)CO1,0,0.37475497,9790 -87590,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1,0,0.17918292,20083 -87595,CC1(c2ccccc2)CC(C)(C)N2C(=O)Cc3cccc1c32,0,0.32686007,11613 -87596,S=C(NCc1cccnc1)NCc1cccnc1,0,0.16735803,21016 -87610,COc1ccc(CNN2CCCCC2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC,0,0.3333957,11338 -87620,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.31879643,11982 -87626,CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCOCC1,0,0.047111217,28913 -87628,COc1ccc(/C=N/n2cnnc2)cc1Oc1nc(Cl)ncc1F,0,0.54459167,5138 -87632,COc1ccc(CC2(C)OC(c3ccncc3)=NN2C(C)=O)cc1,0,0.10073197,26146 -87636,OC1CCNC(=S)N1c1ccccc1,0,0.20598772,18188 -87637,Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1,0,0.59839827,4029 -87644,O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1,0,0.5491034,5038 -87652,O=[N+]([O-])c1cccc(-n2nnnc2CN2CCCC2)c1,0,0.18099675,19958 -87653,Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1ccco1,0,0.8021014,823 -87657,COc1ccccc1N(CC(O)Cn1ccnc1C)S(=O)(=O)c1ccccc1,0,0.32941157,11499 -87682,COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\CCCCC2=O)cc1,0,0.39450264,9059 -87683,O=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1,0,0.22402172,16984 -87714,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCCO1,0,0.11366244,25145 -87720,CCC(CO)(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1,0,0.3246082,11720 -87725,O=C1NC(=S)NC(=O)C1C1CCCCC1,0,0.15070146,22284 -87727,CC1CCC(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)CC1,0,0.105924174,25740 -87733,O=C(CCSc1nnc(-c2ccco2)o1)N1CCOCC1,0,0.027318189,29216 -87745,CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC2CCCO2)cc1,0,0.114492886,25080 -87755,COc1ccc(-c2ocnc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.5613136,4771 -87762,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1,0,0.26098734,14738 -87766,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,0,0.29132456,13181 -87770,CC(C)CNC(=S)NC1CC2CCCC(C1)N2C1CCCCC1,0,0.559063,4838 -87775,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)s1,0,0.2546633,15089 -87778,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1,0,0.25744388,14938 -87783,O=C(NNC(=S)NC(=O)c1cccs1)c1cccnc1,0,0.18415141,19737 -87793,CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.04958228,28866 -87795,CCOc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccncc1)=N2,0,0.43508196,7775 -87812,COc1cc(/C=N/n2cnnc2)ccc1Oc1nc(Cl)ncc1F,0,0.4780942,6671 -87830,COc1ccc(Cl)c2c1[nH]c1nc(SCc3ccccn3)nnc12,0,0.5887453,4215 -87834,COc1ccc(CCCC(=O)N/N=C\c2cccs2)cc1,0,0.36221856,10220 -87839,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.086389296,27131 -87840,CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccnc1,0,0.46611628,6953 -87848,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.14059663,23114 -87856,CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1,0,0.19540268,18908 -87857,OC1(C#CCCN2CCCCC2)c2ccccc2-c2ccccc21,0,0.35969964,10328 -87864,O=C(Cn1cc[n+](Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1,0,0.32447654,11724 -87868,C/C(=N/NC(=O)c1ccncc1)C1=C(O)CC(C)(C)CC1=O,0,0.11980055,24656 -87877,CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1,0,0.6138473,3723 -87880,S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCCN1CCOCC1)Cc1ccccn1,0,0.31052694,12351 -87882,CC(=O)N(/C=C\C=C\C=C1/Sc2ccccc2C1=O)c1ccccc1,1,0.6230417,3542 -87887,Cc1ccc(C2=NNC(=O)C(P(=O)(c3ccccc3)c3ccccc3)C2)cc1,0,0.7299455,1766 -87892,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12,0,0.13019076,23900 -87895,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCCCCC3)c3ccccc3c2=O)cc1Cl,0,0.083731845,27299 -87907,CCOc1ccc(NC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,0,0.24531436,15659 -87910,CC/C(=N/OC(=O)c1cccc(C)c1)C(=O)c1cccs1,0,0.29660252,12946 -87913,COc1ccccc1C/C(N)=N/OC(=O)c1ccc2c(c1)OCO2,0,0.21548069,17528 -87915,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc5n(c(=O)c4c3)CCCCC5)CC2)c1C,1,0.6728541,2653 -87916,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC4)ccc3n2)CC1,0,0.58069587,4376 -87922,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC,0,0.59866923,4020 -87928,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccnc3)C2=O)cc1OC,0,0.4826289,6568 -87929,O=C1C=C(NCCOC23CC4CC(CC(C4)C2)C3)C2(CCCCC2)O1,0,0.5084176,5990 -87941,COc1ccc(C2C(C(=O)NCCCN3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1,0,0.36354494,10167 -87947,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc21,0,0.20756376,18069 -87951,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccn3)ccc2c1=O,0,0.18466033,19700 -87955,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCN(c2ccccc2)CC1,0,0.15404953,22026 -87963,Cc1cc2ccccc2c(=O)n1CC(=O)NCCC1=CCCCC1,0,0.11424711,25101 -87968,C[N+]1(CCn2ccc3ccccc32)CCCCC1,0,0.23221235,16478 -87973,CC1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccc(Cl)cc1,0,0.11610309,24961 -87982,O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1,0,0.17283617,20581 -87984,O=c1c2cc(NC(=S)NCCN3CCCCCC3)ccc2nc2n1CCCCC2,0,0.33424473,11311 -87999,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2,0,0.15399548,22032 -88012,O=c1c2cc(NC(=S)N3CCCCCC3)ccc2nc2n1CCCCC2,0,0.30317304,12658 -88013,O=c1c2cc(NC(=S)N3CCCC3)ccc2nc2n1CCCCC2,0,0.30317304,12659 -88026,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccncc1,0,0.2658872,14484 -88028,O=c1c2cc(NC(=S)NC3CCCC3)ccc2nc2n1CCCCC2,0,0.32821202,11566 -88029,O=c1c2cc(NC(=S)NC3CCCCC3)ccc2nc2n1CCCCC2,0,0.32821202,11567 -88030,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCCN3CCCC3=O)n2O)cc1,0,0.141532,23052 -88034,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCC1,0,0.056698337,28639 -88035,O=c1c2cc(NC(=S)N3CCC(N4CCCCC4)CC3)ccc2nc2n1CCCCC2,0,0.2819203,13643 -88050,O=C(NN1CCOCC1)c1cccc(COc2cccc(Br)c2)c1,0,0.2922491,13147 -88051,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCCc1ccccc1,0,0.08174196,27427 -88053,CCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.05797145,28593 -88057,O=c1c2cc(NC(=S)NCCCN3CCC(Cc4ccccc4)CC3)ccc2nc2n1CCCCC2,0,0.47043204,6857 -88058,O=c1c2cc(NC(=S)NCc3ccccn3)ccc2nc2n1CCCCC2,0,0.4076051,8636 -88073,C=CCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S,0,0.71535414,1989 -88076,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCC1CCCC1c1ccccc1,0,0.035518587,29137 -88077,Cc1ccc(Nc2ncc(C(=O)NCCCN3CCN(C)CC3)c3ccccc23)cc1Cl,1,0.7811778,1079 -88084,O=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(F)cc1,0,0.39841488,8925 -88086,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1C,0,0.08767055,27043 -88090,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1OC,0,0.109506205,25482 -88105,COc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1,0,0.30114964,12745 -88108,O=C(CNC(=O)c1ccccc1)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.08487076,27229 -88113,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCCC1,0,0.12560675,24234 -88120,CC1CCCCN1C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.17281638,20584 -88123,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCC1,0,0.116648346,24925 -88126,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCC1,0,0.17868629,20124 -88127,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCC1,0,0.17434992,20455 -88128,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.22641864,16852 -88150,CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1,0,0.11173578,25296 -88151,CC1(C)CC(=O)C(C=Nc2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1,0,0.6553472,2943 -88152,CC1(C)CC(=O)C(C=Nc2ccc(C(=O)c3ccccc3)cc2N=CC2=C(O)CC(C)(C)CC2=O)=C(O)C1,1,0.7470698,1490 -88164,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.15436935,22007 -88165,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC,0,0.08887012,26975 -88168,O=C(NCc1ccccn1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.27084854,14190 -88172,Cc1ccc(C)c(N2CCN(C(=O)CN3C(=S)NC(C)(C)CC3C)CC2)c1,0,0.25890663,14855 -88174,CC1CC(C)(C)NC(=S)N1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.16776901,20965 -88175,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)c2ccccc2)cc1,0,0.13969618,23191 -88183,COC(=O)c1cn(NC(=O)COc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.19273312,19096 -88191,COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC,1,0.5724839,4547 -88192,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1,1,0.7482044,1479 -88195,O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccccn2)CC1,0,0.2494783,15405 -88199,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1,0,0.10032081,26177 -88214,COc1ccc(C2C(C(=O)NCc3ccco3)c3ccccc3C(=O)N2C)cc1,0,0.37061518,9936 -88216,CCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.32415217,11733 -88221,c1cn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc2cn1,0,0.8117575,727 -88222,O=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.31276098,12253 -88229,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2c1=O,0,0.28471342,13494 -88230,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1,0,0.30726042,12480 -88231,CC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1,0,0.43306273,7833 -88235,COc1ccccc1CNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.8159691,686 -88242,O=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1,1,0.6473596,3073 -88246,CCCN1CCN(C(=S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1,1,0.642844,3160 -88249,CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccs4)ccc3n2)CC1,0,0.75576174,1381 -88251,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,0,0.23461029,16333 -88260,S=C(Nc1ccc(Cc2ccncc2)cc1)Nc1cccc(Cl)c1,0,0.42796004,8005 -88264,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc12,0,0.7750852,1161 -88271,S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2snnc2c1,0,0.24163638,15885 -88273,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C=c2ccccc2=N1,0,0.818679,656 -88274,O=C(CSc1ncccn1)N/N=C/c1cccc(OC2CSC2)c1,0,0.26938537,14283 -88280,CC1(C)CC(=O)C(C=Nc2cccnc2/N=C/C2=C(O)CC(C)(C)CC2=O)=C(O)C1,0,0.78529143,1031 -88294,CCOC(=O)C[N+]1(C)CCN(C(C)=O)CC1,0,0.09864649,26295 -88303,CCOc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.1895699,19333 -88305,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCCC4)ccc3c2=O)cc1,0,0.2493105,15411 -88307,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC,0,0.15972497,21595 -88316,O=c1c2cc(NC(=S)NC3CC3)ccc2nc2n1CCCCC2,0,0.29028338,13229 -88324,O=C1CCC(C(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.091432266,26794 -88327,CC1CC(C)(C)NC(=S)N1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12161574,24548 -88334,CC1CC(C)(C)NC(=S)N1CCCC(=O)NCCc1ccc(Cl)cc1,0,0.12392198,24379 -88335,O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.13542618,23519 -88336,O=C(c1ccccn1)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.15181416,22208 -88343,O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.19654116,18818 -88347,O=C(NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.18968123,19326 -88349,O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccccn1,0,0.71448267,2009 -88350,Cc1ccc2oc(=O)c(/C=C(\O)c3sc(C)nc3C)nc2c1,0,0.48724005,6478 -88355,O=C(C[N+]1(CC#Cc2ccccc2)CCOCC1)c1ccccc1,0,0.4490929,7403 -88360,CCN(CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1)Cc1ccccc1,0,0.36936998,9982 -88373,Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C,0,0.6199058,3598 -88374,O=C1CC(c2ccccc2)=Nc2ccccc2N1Cc1ccccc1,0,0.66715825,2750 -88376,CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1,0,0.102357835,26013 -88390,O=C(NCCOCCOCCNC(=O)c1ccccc1)c1ccccc1,0,0.22228691,17082 -88399,CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)NC(=S)NC1=O,0,0.11637993,24937 -88419,COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.60567915,3867 -88426,O=C(C[n+]1cccc2ccccc21)c1ccc(NC(=O)c2ccccc2)cc1,0,0.33746502,11183 -88432,COc1ccc(CCNC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.11852227,24755 -88436,CCN1CCN(CCCNC(=O)C2c3ccccc3C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,0,0.38767558,9319 -88439,CCN1CCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.32977778,11486 -88450,CC(CCc1ccccc1)NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.031360798,29187 -88460,O=C(c1cccnc1)N1CCN(c2ccc3ccccc3n2)CC1,0,0.26376933,14588 -88468,COc1ccc(CCNC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1OC,0,0.05163644,28818 -88473,COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cccs1,0,0.50871694,5981 -88474,O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br,0,0.1751059,20384 -88477,O=C(NC(c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.22952962,16648 -88481,C(#CC12CC3CC(CC(C3)C1)C2)CN1CCOCC1,0,0.2608421,14745 -88485,CCCCN1C(=O)NC(NC(=O)C2CC2)(C(F)(F)F)C1=O,0,0.098175704,26330 -88486,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccccn2)cc1C,0,0.111827865,25290 -88487,COc1ccc(CCNC2=CC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.5384551,5278 -88491,N=C1SCC(=O)N1Cc1ccccc1,0,0.2316036,16514 -88499,Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O,0,0.2366839,16201 -88503,Cc1c(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.12040449,24622 -88506,C=CC[C@H]1CC(C)=C[C@H](CC=C)[NH2+]1,0,0.33145863,11410 -88517,CC12CS(=O)(=O)CC1SC(=S)N2Cc1ccccc1,0,0.27581736,13946 -88527,COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4C)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.3225579,11810 -88535,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.20907976,17952 -88536,C/C(=N/NC(=O)c1cccnc1)C1=C(O)CC(C)(C)CC1=O,0,0.13094494,23844 -88539,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccncc1,0,0.27440137,14017 -88540,O=C(N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1cccnc1,0,0.45662373,7212 -88545,CCOP(=O)(C1=C(O)C(=O)C(C(C)(C)C)=CC1=O)c1ccccc1,0,0.40681887,8656 -88548,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccco1,0,0.10467399,25831 -88558,COc1ccc(C(O)(CCc2ccccc2)CCN2CCCCC2)cc1,0,0.3928461,9117 -88567,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c[nH]c2ccccc12,0,0.38114485,9532 -88571,CCN1/C(=C\C=C2\C(=O)N(c3ccccc3)C(=S)N2C)Sc2ccccc21,0,0.8238669,613 -88579,CC(=Nc1cc(C(=O)c2ccccc2)ccc1N)C1=C(O)CC(C)(C)CC1=O,0,0.46925977,6890 -88582,c1ccc2cc(C3N4CCCN34)ccc2c1,0,0.26867363,14323 -88589,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.17784278,20180 -88593,O=C(c1ccncc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.27379927,14043 -88598,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1ccccn1,0,0.36291414,10199 -88599,COc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)CC1,0,0.7966021,887 -88600,CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O,1,0.6215414,3572 -88601,O=C(C[n+]1ccc(/C=N/O)cc1)NC1CCCCC1,0,0.30767256,12462 -88616,O=C(C[n+]1cccc(/C=N/O)c1)N1CCCCCC1,0,0.19652078,18820 -88627,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12,0,0.124873646,24287 -88639,O=[N+]([O-])/C(C(=C(Cl)Cl)N1CCN(Cc2ccccc2)CC1)=C1\NCCN1Cc1ccc(Cl)nc1,0,0.3465025,10823 -88657,O=C(N/N=C/c1ccccc1OC(=O)N1CCOCC1)c1cccs1,0,0.109061845,25524 -88677,CN(/C=C1/C(=O)CNC1=O)CCO,0,0.22196127,17107 -88683,CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)N(C)C1=O,0,0.49986932,6193 -88685,c1ccc2sc(NN=C3CCCC3)nc2c1,0,0.38031203,9559 -88689,O=C(C[n+]1ccc2ccccc2c1)c1cccc2ccccc12,0,0.5993861,4005 -88694,Cc1ccc(C2=Nc3cccnc3C(c3ccccc3)=NN2)cc1,0,0.58225447,4352 -88707,O=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1,0,0.5185145,5725 -88708,CCCC(CCC)c1nc2ccncc2[nH]1,0,0.30859557,12419 -88713,C/C(CCc1ccco1)=N\NC(=O)CNc1cccc2ccccc12,0,0.23905604,16052 -88719,O=C(NCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.092797555,26715 -88721,O=C(NCCCN1CCOCC1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.032496687,29174 -88725,COc1ccc(COC(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.21926053,17282 -88727,CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O,0,0.10555172,25773 -88729,CN1C(=O)/C(=C/C=C2\SCCN2C)N(C)C1=S,0,0.6080182,3821 -88731,CCN1/C(=C\C=C2\C(=O)N(C)C(=S)N2C)Sc2ccccc21,0,0.76095104,1308 -88733,O=C(NCCCn1ccnc1)/C(=C/c1ccco1)NC(=O)c1cccs1,0,0.06731071,28206 -88746,CCN(CC)c1nc2c(C)cccn2c(=O)c1C=C1C(=O)NC(=O)NC1=O,0,0.3213352,11868 -88753,Cc1ccc(/C=C2/SC(=O)NC2=S)o1,0,0.5312922,5438 -88755,CCCOc1ccc(N2C(=O)CC(N3CCN(CCN=CC4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1,0,0.05012326,28848 -88756,COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC,1,0.7472267,1489 -88757,COc1ccc(C2=[N+]([O-])C(C)(C)C(c3ccccc3)=N2)cc1,0,0.53419036,5373 -88763,O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)CN1CCOCC1,0,0.21991587,17234 -88765,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/NC1CC1)Sc1ccccc1,0,0.43229988,7856 -88767,CC[n+]1oc(-c2ccccc2)cc1C,0,0.36654267,10073 -88769,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21,0,0.861055,296 -88772,CC1COC2N=C(N[N+](=O)[O-])NC2O1,0,0.2345298,16340 -88776,CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1,0,0.83432853,502 -88780,C/C(=N/NC(=O)c1cnccn1)c1ccncc1,0,0.18582234,19608 -88782,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.21890187,17303 -88788,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.22174856,17120 -88800,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3,0,0.0809451,27481 -88801,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccncc1,0,0.14245546,22985 -88802,O=C1NC(=O)/C(=C\c2ccsc2)N1,0,0.298577,12859 -88810,O=C1c2ccccc2C(=O)C1c1ccccn1,0,0.40259305,8773 -88813,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc2c(c1)OCO2,0,0.193208,19055 -88824,O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C\c1ccc[nH]1,0,0.38952437,9248 -88825,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1,1,0.7523844,1421 -88829,COc1ccc(CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1OC,0,0.6038449,3904 -88831,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.27377543,14044 -88832,O=c1[nH]c(=O)n(C(c2ccccc2)c2ccccc2)cc1Br,0,0.52078515,5659 -88836,COC(=O)c1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C,0,0.21889447,17305 -88839,CC(C)CCNC(=O)C(C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1,0,0.37815732,9638 -88843,O=C1CCC(=O)N1CC(=O)N(c1ccccc1)c1ccccc1,0,0.20343524,18366 -88845,O=C(c1cccnc1)N1c2ccccc2Sc2ccccc21,0,0.45901695,7143 -88846,CC/C(Cc1ccccc1)=N/NC(=O)CCn1nnc2ccccc21,0,0.26907304,14298 -88848,CCN(CC)CCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccco1,0,0.13586587,23479 -88852,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]1c1ccccc1,0,0.17319296,20554 -88854,O=C(N/N=C/c1cccc(Cl)c1)C1CC12CCC2,0,0.34654993,10821 -88858,O=C(CNC(=O)c1ccccn1)N/N=C/c1ccc2c(c1)OCO2,0,0.19965774,18622 -88868,N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccncc1,1,0.551457,4981 -88870,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,0,0.1828734,19813 -88871,S=C1NCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCCOCC2,0,0.22132865,17148 -88877,COc1cccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1,0,0.6344694,3300 -88890,O=C(COc1ccccc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.13973804,23182 -88895,O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1,0,0.25960997,14824 -88897,C/C(=N/OC(=O)C1CC12CCC2)c1ccc(Br)cc1,0,0.20772667,18051 -88912,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccncc1,0,0.10403929,25880 -88929,Cc1ccc2c(c1)Cc1nc3ccccc3nc1-2,0,0.7536443,1408 -88931,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1cccnc1,0,0.086422324,27128 -88934,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1cnc(-c2ccccc2)o1,0,0.39859757,8919 -88938,CC(C)C(C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2)N1C(=O)c2ccccc2C1=O,0,0.234092,16367 -88943,CCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2,0,0.5820096,4356 -88945,O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1ccccn1,0,0.44606528,7486 -88948,Cc1nonc1OCCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.44542632,7512 -88951,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C,0,0.21355753,17652 -88966,O=C(Nc1nonc1NC(=O)c1cccs1)c1cccs1,0,0.21769734,17379 -88971,Cc1ccc2[nH]c(C)c(CCNC(=O)NC3CCCCC3)c2c1,0,0.2611404,14730 -88975,Cc1ccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.314628,12175 -88996,CC1(C)Cc2c(ccc3ccccc23)C2=C(C(=O)N3CCCC3)C(=O)C(=O)N21,1,0.15624012,21876 -88997,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C,0,0.38335145,9457 -89005,COc1nc(N2CCCC2)nc(-n2nnc(C(C)=O)c2C)n1,0,0.29441285,13036 -89006,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1,0,0.08559032,27179 -89012,CN1CCC(C)(O)C2CCCCC21,0,0.20898382,17965 -89015,COc1ccc(CCNC(=O)CO/N=C/c2cc3c(cc2Br)OCO3)cc1OC,0,0.12301299,24450 -89022,CCN(CCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2)c1ccccc1,0,0.23943858,16026 -89024,CC1=C(C(=O)NC(C)CCc2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.16845363,20909 -89026,Cn1c(=O)cc(OCCCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.1317883,23783 -89027,Cn1c(=O)cc(OCCCC(=O)NCc2cccnc2)c2ccccc21,0,0.1833452,19780 -89034,COc1ccc(CCNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1OC,0,0.13913922,23227 -89046,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C2=O)cc1,0,0.38026628,9562 -89047,Cc1cc(CNC(=O)c2cccnc2Cl)c2ccccc2n1,0,0.3731201,9849 -89049,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.08455747,27250 -89050,Cc1ccsc1/C=N/N(C)c1cnc2ccccc2n1,0,0.47355327,6787 -89066,O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.43786788,7698 -89068,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCC2CCCO2)c1,0,0.1062952,25713 -89071,CC(=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)CC(c2ccccc2)CC1=O,0,0.8923194,139 -89080,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCCCC1,0,0.12525782,24261 -89082,Cc1cc(C(=O)Nc2cccc3ccccc23)n(-c2ccccc2)n1,0,0.42702278,8030 -89085,CN(CCCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)Cc1ccccc1,0,0.16506664,21201 -89090,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCOCC3)cc21,0,0.11614236,24957 -89101,O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccc(Cl)cc1,1,0.47705382,6701 -89102,Cc1cc(/C=N/NC(=O)c2ccccn2)c(C)n1-c1cccc([N+](=O)[O-])c1,0,0.5887326,4216 -89103,O=C(NCCCN1CCCC1=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.18265319,19827 -89116,CN(/N=C/c1cccnc1)c1cnc2ccccc2n1,0,0.33400235,11322 -89120,Cc1cc(=O)oc(C)c1C(=O)NC1CCCCCCC1,0,0.1732028,20553 -89121,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)nc2ccccc12,0,0.67680174,2585 -89122,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cn(C)c2ccccc12,0,0.526056,5549 -89123,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3=O)C1,0,0.26997343,14253 -89124,O=C(CNC(=S)N(Cc1ccccc1F)C1CCCCC1)NCCCN1CCOCC1,0,0.08343093,27324 -89128,Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.12537128,24252 -89135,O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCN1CCOCC1,0,0.08586659,27161 -89138,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccncc1,0,0.3331156,11352 -89139,CN(/N=C/c1ccncc1)c1cnc2ccccc2n1,0,0.24586917,15617 -89153,CC(=O)Nc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1,0,0.6521081,2988 -89155,CCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2cccnc2)C1=S,0,0.04700287,28916 -89160,CC(C)(C)n1nnnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O,0,0.24314679,15780 -89165,O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCCN1CCOCC1,0,0.08636044,27134 -89174,Cc1cc(=O)oc(C)c1C(=O)NCCN(C)Cc1ccccc1,0,0.23628369,16227 -89178,O=C(NC1CCCCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.40894267,8581 -89179,Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1,0,0.441252,7613 -89182,COc1cc(CN(C(=S)NCC(=O)N2CCCC2)C2CCCC2)cc(OC)c1OC,0,0.11913606,24708 -89183,O=C(NCCC1=CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.5072842,6013 -89187,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCC1,0,0.16156393,21464 -89189,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12,0,0.6532717,2971 -89207,Cc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1,0,0.12400308,24368 -89210,C=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21,0,0.16137367,21483 -89228,COc1ccc(N2CCN(C(=O)c3cccnc3SCc3cccc(Br)c3)CC2)cc1,0,0.59226906,4144 -89231,COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c1,0,0.04483366,28970 -89236,O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2,1,0.16254409,21389 -89239,Cn1c(NNC(=O)C(c2ccccc2)c2ccccc2)cc(=O)n(C)c1=O,0,0.21340823,17661 -89256,O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1,0,0.20950972,17920 -89261,C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1cccs1,0,0.33104998,11427 -89264,Fc1cccc(NC(=S)NNc2c3ccccc3nc3ccccc23)c1,0,0.8123926,722 -89285,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(OC)cc1)OCO3,0,0.28420267,13512 -89300,O=C(N/N=C\c1cccnc1)C1c2ccccc2Oc2ccccc21,0,0.5257697,5554 -89313,O=C(Cn1c(-c2ccccn2)nc2ccccc21)N/N=C/c1ccccn1,0,0.4438361,7548 -89317,O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.53953743,5251 -89319,C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.31976315,11941 -89325,COCCNC(=O)c1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)cc1,0,0.1904378,19268 -89326,CN(Cc1ccccc1)C(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1,0,0.050640702,28844 -89329,CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.08993637,26896 -89331,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccs1,0,0.33650798,11220 -89335,Cc1nnc(N/N=C/c2ccco2)n1N,0,0.1723012,20627 -89337,O=C(NC1CCCCCC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1,0,0.7221377,1871 -89338,COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccccc5nc34)CC2)cc1,0,0.74645704,1497 -89362,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccccn1,0,0.07125527,28020 -89375,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccccc2)no1,0,0.08325166,27331 -89376,CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.06417046,28348 -89377,CCOc1ccc(NC(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)cc1,0,0.27113494,14176 -89379,COc1cccc(N2CCN(C(=O)CCCCCNc3nc(=S)[nH]c4ccccc34)CC2)c1,0,0.70589226,2124 -89380,CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccccc1,0,0.18067642,19981 -89388,CC(NC(=O)CCn1c(=S)[nH]c2ccsc2c1=O)c1ccccc1,0,0.1488227,22441 -89390,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1,0,0.31724444,12055 -89392,O=C(c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)N1CCOCC1,0,0.091975614,26760 -89393,CCOC(=O)N1CCC(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])c2)CC1,0,0.08623252,27145 -89395,CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.1360384,23468 -89396,CCOC(=O)N1CCN(C(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.0739891,27876 -89397,C/C(=N\Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(F)cc1F,0,0.35167566,10628 -89398,COc1cccc(N/C(SC)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.3608903,10280 -89400,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.06544273,28298 -89405,O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,1,0.27020204,14236 -89420,O=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1,0,0.21586528,17501 -89423,CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1C1CCCCC1,0,0.10441116,25852 -89430,C=CCN1C(=O)/C(=C/c2ccsc2)SC1=S,0,0.6672672,2749 -89435,O=C(NC1CC1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.25346494,15158 -89439,O=C(COc1cccc(Br)c1)N/N=C/C(=O)c1ccccc1,0,0.26194093,14694 -89458,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.4407123,7627 -89461,COCCN1Cc2cccc(C(=O)NCC3CCN(CC(C)C)C3)c2C1=O,0,0.12729609,24114 -89474,COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)cc1OC,0,0.046542324,28929 -89475,O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1,0,0.29844245,12864 -89476,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCc1cccnc1,0,0.15954614,21612 -89479,Cc1ccc2nc(Cl)c3nnnn3c2c1,1,0.5972217,4051 -89481,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.6319563,3353 -89485,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCN(Cc2ccccc2)CC1,0,0.5062219,6044 -89499,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)CCCC4)c(OC)c1,0,0.16601834,21122 -89508,Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cccc3C(=O)c3ccccc3)CC2)c1,0,0.27845594,13801 -89518,CCOc1cc2[nH]c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC,0,0.27597412,13940 -89521,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1COc1ccc(F)cc1F,0,0.7338775,1697 -89528,CCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1ccccc1,1,0.4694023,6883 -89533,c1cc(CNCC2CCCO2)ccn1,0,0.18281008,19817 -89536,O=C(Cn1cccc1C(=O)c1ccccc1)NCCCN1CCc2ccccc2C1,0,0.1720481,20639 -89542,O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCC1,0,0.112305105,25253 -89544,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NCC1CCCO1,0,0.23204195,16491 -89547,CC1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.10382973,25898 -89548,CCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCc5ccccc5C4)ccc3n2)CC1,0,0.89008576,153 -89555,CCN1CCC2(CC1)NC(=O)c1ccccc1O2,0,0.24538141,15652 -89562,CN(CCCNC(=O)Cn1cccc1C(=O)c1ccccc1)C1CCCCC1,0,0.08522045,27203 -89563,C=Cc1ccc(CSc2cc(C)nc3nc(C)nn23)cc1,0,0.29944316,12825 -89567,O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCC1CCCO1,1,0.22714709,16812 -89571,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.1780413,20170 -89573,CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.14053367,23120 -89574,Cc1cccc(CN2CCC(CNC(=O)CSc3cc(=O)n(C)c4cc(Cl)ccc34)CC2)c1,0,0.39494976,9044 -89579,CCOC(=O)CNC(=S)N(CCCN1CCCC1)Cc1cccs1,0,0.24968863,15400 -89586,CC(=O)Nc1ccccc1C(=O)C(=O)NCCc1ccccc1,0,0.13446642,23602 -89589,CN1CCN(C(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.87251395,236 -89596,O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1C1CCCCC1,0,0.088002995,27020 -89601,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCC2CCCO2)o1,0,0.07932318,27584 -89602,CC1CCN(c2c(NCc3ccc(C(=O)N(C)C4CCCCC4)cc3)c(=O)c2=O)CC1,0,0.16120727,21494 -89604,CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1,1,0.375599,9753 -89612,Cc1c(NC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C,0,0.07577439,27779 -89618,CCOC(=O)CNC(=S)N(CCCN1CCCCCC1)Cc1cccs1,0,0.22434247,16963 -89623,Clc1nc(NCCN2CCOCC2)nc(NCc2ccccc2)n1,0,0.34610245,10837 -89625,O=C(NCCN1CCOCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.6440399,3134 -89632,Cc1ccc(CS(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1,0,0.07326062,27917 -89634,O=C(NC1CC1)c1cc2c(s1)CS(=O)(=O)C2,0,0.22646792,16847 -89641,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCCC1,0,0.099325895,26243 -89642,CCC1Sc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.15496948,21973 -89644,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccccc2)c(OC)c1,0,0.46777827,6921 -89645,O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1,0,0.15761186,21760 -89655,O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1C1CCCC1,0,0.08735143,27065 -89672,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCCN1CCOCC1,0,0.09363761,26656 -89674,CCCN1CCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1,0,0.06627948,28253 -89679,CCOCCCN1CC(C(=O)NCc2ccc3c(c2)OCO3)CC1=O,0,0.10967262,25467 -89682,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,0,0.14235385,22997 -89684,COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC,0,0.26438922,14551 -89694,O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.19047005,19265 -89698,COc1ccc(Cn2c(SCC#N)nc3ccc(N4CCOCC4)cc3c2=O)cc1,1,0.647823,3063 -89702,COC(CNC(=O)C1CCN(C(=O)c2cc3oc(C)cc3n2Cc2c(F)cccc2Cl)CC1)OC,0,0.23815607,16103 -89704,CCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1,0,0.5212768,5649 -89709,CCOC(=O)CNC(=S)N(CCCN1CCCCC1)Cc1cccs1,0,0.22434247,16964 -89717,C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1,1,0.64946765,3027 -89727,c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3,0,0.78022367,1092 -89729,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1,0,0.81194603,724 -89730,Cc1cccc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)n1,0,0.59314793,4124 -89731,CCOC(=O)C1CCN(C(=O)CSc2c3c(nc4ccccc24)CCC3)CC1,0,0.16517,21191 -89738,O=C(c1ccccc1)c1cccn1CC(=O)N1CCc2ccccc2C1,0,0.14090064,23094 -89740,O=C(CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1,0,0.23413329,16362 -89753,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1,0,0.17658165,20272 -89760,O=C(CCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1,0,0.23894888,16060 -89771,CCN(CC)CCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc3ccccc32)c1=O,0,0.19224313,19122 -89774,O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1,0,0.3279203,11577 -89776,Cc1ccc(CCNC(=O)C23C[C@H]4C[C@@H](C2)CC(n2nnc(C)n2)(C4)C3)cc1,0,0.10405436,25878 -89788,O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.34682596,10813 -89793,Cc1ccn2c(NC3CCCC3)c(-c3ccsc3)nc2c1,0,0.5148741,5823 -89794,O=C(CSc1c2c(nc3ccccc13)CCCC2)NCc1ccco1,0,0.52122957,5651 -89798,CCOc1ccc(NC(=S)NCCN2CCN(Cc3ccccc3)CC2)cc1,0,0.46169934,7072 -89803,COc1ccc(CCNCC2C(Oc3ccc(Cl)cc3)C(=O)N2c2ccccc2C)cc1OC,0,0.6321087,3349 -89808,COc1cc2[nH]c(=S)nc(NCc3cccs3)c2cc1OC,0,0.59238213,4138 -89812,COc1ccc(OCCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1,0,0.8706033,246 -89820,COc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)oc3C)C2)cc1,0,0.34028992,11068 -89837,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCC2)o1,0,0.05870359,28574 -89840,Cc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)o1,0,0.19901586,18661 -89856,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1cccs1,0,0.029899137,29197 -89858,CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1,0,0.8600289,300 -89860,CCN1CCN(CCCNC(=O)CCc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.07123457,28021 -89866,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4oc(C)cc4n3Cc3c(F)cccc3Cl)CC2)CC1,0,0.3060569,12541 -89867,O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21,0,0.34080058,11042 -89868,CCCOc1ccc(CNC(=O)Cn2ncc3ccccc32)cc1,0,0.19289577,19080 -89870,S=C(NCC(c1cccnc1)N1CCOCC1)NC1CCCCC1,0,0.16340047,21334 -89871,COc1ccc(-n2nc([N+](=O)[O-])c(=NCc3ccco3)n2O)cc1,0,0.3542904,10535 -89885,COCCN1Cc2cccc(C(=O)NC(C)CCc3ccco3)c2C1=O,0,0.10574812,25755 -89886,COCCN1Cc2cccc(C(=O)NCCCN3CCCC3=O)c2C1=O,0,0.10119685,26099 -89889,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCCCC2)o1,0,0.07411205,27866 -89907,O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccn1,0,0.16950744,20827 -89912,Cn1cc(CC(=O)NCCN2CCOCC2)c2ccccc21,0,0.12097919,24589 -89916,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1,0,0.33701038,11200 -89920,CCOCCCNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O,1,0.62784487,3437 -89934,Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.75965744,1330 -89946,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc2CO)CC1,0,0.15793486,21733 -89958,O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCCCC1,0,0.19218716,19127 -89960,COc1ccc(C2=NN(C(=O)c3cccs3)C(O)(C(F)(F)F)C2)cc1,0,0.47458366,6763 -89966,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCOCC3)cc12,0,0.35820353,10390 -89989,S=C1NC2(CCCC2)Nc2ccccc21,0,0.2054897,18228 -89995,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCOCC1,0,0.039292857,29086 -89999,O=C(Nc1nnc(-c2cccs2)s1)C1CC1,0,0.23620354,16237 -90008,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3ccncc3[nH]2)cc1,1,0.64335126,3154 -90012,O=C(NCc1ccccn1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.32723242,11604 -90013,Cc1cccc2c1-c1sc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc1CO2,1,0.8958748,124 -90021,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.2339409,16375 -90027,O=C(NCc1ccccn1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.17976888,20050 -90031,COC(=O)c1sccc1NC(=S)N(C)C1CCCCC1,0,0.19709261,18797 -90034,COc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5c(C)c(C)sc5nc34)CC2)c1,0,0.74053884,1588 -90035,O=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12,0,0.403952,8740 -90036,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC3CCCC3)c2=O)CCCC4)c(OC)c1,0,0.14378354,22864 -90042,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1cccnc1Cl,0,0.17112574,20709 -90046,Cc1cc(C)c2nc(N3CCC(C(=O)NCc4ccccn4)CC3)sc2c1,0,0.561066,4784 -90048,CCOc1ccc2nc(N3CCCC(C(=O)NCC4CCCO4)C3)sc2c1,0,0.27629718,13924 -90049,O=C(c1ccc(CSc2nc3ccncc3[nH]2)cc1)N1CCCCCC1,0,0.16695066,21047 -90060,Cc1cc(C(=O)N2CCC(C)CC2)on1,0,0.07403248,27871 -90062,Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1,1,0.8119876,723 -90071,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cccnc1Cl,0,0.23494077,16313 -90074,CCN(CC)c1ccc(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c(C)c1,0,0.17280658,20585 -90075,CC1CCN(c2c(NCC3CCC(C(=O)NC4CCCCCC4)CC3)c(=O)c2=O)CC1,0,0.14800741,22499 -90084,CCN1/C(=C2\C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21,0,0.6379794,3238 -90087,O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCC2CCCO2)c1=O)NCc1ccco1,0,0.12190198,24525 -90108,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(C(=O)OCC)CC1,0,0.32343546,11764 -90112,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1,1,0.43621713,7742 -90130,O=c1c2ccccc2nc2ccc(NCc3cccs3)nn12,0,0.3804285,9555 -90137,Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12,0,0.7245179,1836 -90140,O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccco1,0,0.26364547,14598 -90155,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C2CCCCC2)CC1,1,0.14177696,23037 -90156,CC1CCCN(c2ccc3nc4ccccc4c(=O)n3n2)C1,0,0.27022493,14234 -90157,CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1,0,0.32745034,11597 -90158,CC1CN(c2ccc(Cl)nn2)CC(C)O1,0,0.20905301,17956 -90159,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1,0,0.3129782,12243 -90173,CCCCN(C)C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,0,0.22026028,17207 -90195,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCN(C)CC1,0,0.08804709,27018 -90203,O=P(COCCOCCOCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.42060834,8205 -90204,Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1,0,0.54599786,5108 -90213,O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccccc1,0,0.36062077,10289 -90222,O=C(CSc1ccsc1[N+](=O)[O-])NC1CCCC1,0,0.19818887,18715 -90224,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(C4CCCCC4)CC3)c(=O)c2=O)CC1,0,0.11193952,25282 -90227,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)CCC4)c(OC)c1,0,0.16239387,21402 -90228,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1,0,0.32518628,11681 -90234,COC(=O)C(C)n1nnc2sc(-c3ccccc3)cc2c1=O,0,0.20516409,18251 -90237,O=C(Nc1cccnc1Cl)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.71563023,1984 -90240,O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCC1CCCO1,0,0.08443129,27259 -90242,CC(C)CC1=NN2C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C2S1,0,0.7941502,915 -90252,COC(=O)c1sccc1NC(=O)NC1CCCCC1,0,0.14990239,22339 -90254,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccn4)CC3)ccc21,0,0.1703404,20769 -90260,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1sccc1C,0,0.1480439,22496 -90262,COc1cc2c(=O)n(CCCC(=O)NCC3CCCO3)c(=O)n(CC(=O)c3ccc(F)cc3)c2cc1OC,0,0.12179624,24534 -90266,O=C(CCSCCc1ccccn1)Nc1ccc(Cc2ccncc2)cc1,0,0.090895064,26831 -90271,COC(=O)c1cc(=O)n(Cc2ccc(OC)cc2)c(=NCc2ccc(OC)cc2)s1,0,0.5141367,5852 -90276,O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCCC1,0,0.21793845,17364 -90294,O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCCC1,0,0.15471037,21990 -90307,O=C(CCSCc1ccccc1Cl)NC1CCCCC1,0,0.21155791,17781 -90319,CC1CCCC(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)C1C,0,0.12608291,24199 -90323,O=C(c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F)N1CCCCC1,0,0.072829135,27939 -90329,CCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1,0,0.34368345,10928 -90335,O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCOCC1,0,0.21592,17498 -90338,CC1C2CC(C/C2=N/NC(=O)c2cccs2)C1(C)C,0,0.24310769,15784 -90364,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1,1,0.20580988,18197 -90370,N#C/C(=C\c1ccco1)C(=O)Nn1cnnc1,0,0.5034929,6110 -90374,CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.12298381,24454 -90378,COc1ccc(NCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1,0,0.08710752,27083 -90380,Cc1cc(Br)ccc1-n1[nH]c(C)c(C=Nc2cccc3nsnc23)c1=O,0,0.66399884,2807 -90385,Cc1ccc(NC(=O)CC(NCC2CCCO2)C(=O)O)cc1C,0,0.13625781,23459 -90394,O=c1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2[nH]1)CCCCC4,0,0.49036068,6394 -90396,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2cccc(O)c2)C1=O,1,0.70403934,2155 -90398,COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2,0,0.6295612,3405 -90399,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1cccc3ccccc13)C2=O,0,0.5743379,4507 -90414,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCC1=CCCCC1,0,0.04495865,28965 -90426,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCCC2=O)cc1,0,0.16378999,21309 -90432,Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)N3CCOCC3)S2)cc1,0,0.15729815,21789 -90439,OC(CNC1CCCCC1)CNC1CCCCC1,0,0.25392258,15135 -90441,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,0,0.6281254,3428 -90442,O=C(c1ccccc1)c1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.46183395,7070 -90449,O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1,1,0.73466045,1684 -90453,CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2[nH]ncc2c1=O,0,0.09635558,26457 -90457,CCOC(=O)N1CCN(c2c(N3CCN(C(=O)OCC)CC3)c(=O)c2=O)CC1,0,0.10282661,25965 -90458,NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(SCC(=O)N3CCCC3)nc3ccsc3c2=O)cc1,0,0.044207897,28983 -90471,O=C(O)CC(NC(=O)Nc1ccccc1)c1ccc(OC2CCCC2)cc1,0,0.16230603,21408 -90473,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1,0,0.116891645,24905 -90478,O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O,0,0.7681921,1227 -90495,CC1CCC(NC(=O)C(Cc2ccccc2)n2cccc2)CC1,0,0.14946361,22382 -90497,COc1cc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)c2ccc(-n3cnnn3)cc2)ccc1O,0,0.3104295,12356 -90500,O=C1c2ccccc2-c2n[nH]c(=O)c3ccc(N4CCCCC4)c1c23,0,0.7495489,1462 -90514,COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1,0,0.63415563,3306 -90518,O=C(/C=C/c1ccc(N2CCC(c3ccccc3)=N2)cc1)c1ccccc1,1,0.95537174,4 -90526,O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)N1CCCC1,0,0.09307668,26696 -90528,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C2CCCCC2)CC1,0,0.051188897,28828 -90531,O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1,0,0.32003835,11931 -90537,C/C(Cc1ccccc1)=N/NC(=O)CCCC(=O)N/N=C(/C)Cc1ccccc1,0,0.22490868,16939 -90552,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1,0,0.090920106,26828 -90555,O=C1c2ccccc2NC2(CCCC2)N1NS(=O)(=O)c1ccccc1,0,0.1868969,19523 -90565,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCCCCC5)cc4)c(=S)[nH]c3c2c1,0,0.49349374,6335 -90575,Cc1ccc(OCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.17270686,20596 -90577,O=C(CNCc1ccco1)Nc1ccc(N2CCCCCC2)cc1,0,0.21172927,17775 -90578,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2,0,0.5456715,5117 -90584,CC(C)N(CCNC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)Cc1ccco1,0,0.44492278,7520 -90590,CCOC(=O)N1CCN(c2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.16727649,21029 -90598,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3cccnc3)ccc21,0,0.06868086,28137 -90604,Cc1c(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(=O)n(-c2ccccc2)n1C,0,0.13956788,23199 -90609,Cc1ccc(N2C(=O)C3C4C=CC(CNC(=S)N5CCN(c6cccc(C)c6)C(C)C5)(O4)C3C2=O)cc1,1,0.30257344,12679 -90610,CCOc1ccc2nc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)sc2c1,0,0.26854885,14330 -90612,Cc1cc(C)c2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2c1,0,0.6450829,3120 -90615,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1,0,0.11094676,25368 -90618,CCCN(CCC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.12951295,23962 -90625,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(C2CCCCC2)CC1,0,0.08887032,26974 -90627,Cc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(N)=O)c2=O)c1,0,0.20266208,18411 -90640,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccccn1,0,0.033349313,29161 -90647,CCSc1nc(C)c(CCOc2cccc(C)c2)c(=O)[nH]1,0,0.4460264,7490 -90648,O=C(O)CC(NC(=O)C1CCCCC1)c1ccc(OC2CCCC2)cc1,0,0.114064425,25115 -90658,COc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1,0,0.7967228,886 -90659,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1,0,0.55360216,4944 -90665,C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O,1,0.6603271,2863 -90668,CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCC2,0,0.35297757,10576 -90692,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccco1,0,0.08531536,27200 -90699,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,0,0.061261594,28472 -90702,O=C(O)c1ccc(N=NN2CCCC2)cc1,0,0.08654689,27119 -90707,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)cc1,0,0.31757063,12038 -90708,O=C(CCCNS(=O)(=O)c1cccs1)NCCc1ccccc1,0,0.11948506,24681 -90709,O=C(CCNS(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1,0,0.13820866,23303 -90715,Cc1ccc(N2C(SCC(=O)O)=NC(=Nc3cccc(C)c3)C23CCCC3)cc1,0,0.4496995,7374 -90716,CCOc1ccc(-n2c(C)nc(O)c2N=Nc2ccccc2)cc1,0,0.6326428,3335 -90719,O=C(c1ccccc1NS(=O)(=O)c1cccc2cccnc12)N1CCOCC1,0,0.14151275,23055 -90722,O=c1c2cc3c(cc2[nH]c(=S)n1C1CCN(Cc2ccccc2)CC1)OCO3,0,0.3678548,10036 -90723,O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)N3CCCC3)nc2c1,0,0.06142574,28466 -90724,NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(SCC(=O)c4ccccc4)nc3c2)CC1,0,0.21882333,17309 -90732,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3cccs3)ccc21,0,0.09317391,26689 -90748,CCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)CC1,0,0.16741578,21004 -90756,Cc1[nH]n(S(=O)(=O)Cc2ccccc2)c(=O)c1N=Nc1ccccc1Cl,0,0.33114517,11422 -90758,Cc1ccc(-c2nn(CC(=O)NCc3ccccn3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.18360433,19765 -90762,Nc1cc(N)nc(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.1515081,22230 -90765,O=C(O)C1CC=CCC1C(=O)N1CC=C(c2ccccc2)CC1,0,0.14522453,22740 -90775,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccn1,0,0.1555761,21932 -90789,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.20930879,17934 -90795,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.19398871,18998 -90799,O=Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12,0,0.4955128,6288 -90803,O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccccc2)CC1,0,0.79586613,895 -90804,CCCCN(CCCNC(=O)Cn1ncc2ccsc2c1=O)Cc1ccccc1,0,0.025422925,29226 -90812,O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCCN1CCOCC1,1,0.36173862,10241 -90825,CC1c2nc3ccccc3n2C(CC(=O)NCCCN2CCOCC2)C(=O)N1Cc1ccccc1,0,0.1181193,24788 -90826,CC1c2nc3ccccc3n2C(CC(=O)NC2CC2)C(=O)N1Cc1ccccc1,0,0.20220393,18439 -90837,CCC(Cc1ccccc1)NC(=O)Cn1ncc2ccsc2c1=O,0,0.23998652,15984 -90860,Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1,0,0.6275763,3446 -90861,O=C(NC1CCCCCC1)C(Cc1ccccc1)n1cccc1,0,0.16590707,21129 -90872,Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.22480528,16945 -90887,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NC3CCCC3)n2n1,0,0.14658232,22628 -90888,c1ccc(N2CCCCC2)c(Nc2nc3ccccc3n3cnnc23)c1,1,0.52010894,5677 -90890,Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)c(C)c1,0,0.21952872,17265 -90893,O=C(NCCCCCCOC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1,0,0.5229413,5613 -90898,O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.32829824,11559 -90902,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1C,0,0.091298655,26802 -90907,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCC2(CC1)OCCO2,0,0.08359679,27310 -90917,COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1,0,0.37279648,9865 -90922,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1,0,0.23514754,16302 -90923,CN1C2=CC=CC=CC2=[N+](C)C12C=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-],0,0.56461596,4702 -90926,O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.30098903,12748 -90927,O=C(C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1)N1CCc2ccccc21,0,0.21483146,17573 -90928,O=C(NCCC1=CCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.18105233,19954 -90930,C/C(=C\C=C\c1ccccc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.7221435,1870 -90946,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1Br)NCc1ccccc1Cl,0,0.40457433,8722 -90952,CCOc1ccc2c(c1)C(N(CCN1CCOCC1)C(=S)Nc1ccccc1OC)CC(C)(C)O2,0,0.2769676,13890 -90961,O=C(c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F)N1CCC2(CC1)OCCO2,0,0.0911839,26807 -90965,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14157972,23050 -90966,Cc1cccc(C(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)c1,0,0.14650741,22630 -90976,O=C(CCN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12,1,0.13368167,23657 -90989,COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc4ccccc34)CC2)cc1,0,0.31711298,12064 -90993,Cc1sc2c(c1C)CN(CCN1CCOCC1)CN2C(=O)c1ccccc1,0,0.36335462,10176 -91007,O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)NC1CCCC1,0,0.1232853,24425 -91008,O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)N1CCCCC1,0,0.104936816,25816 -91012,COc1ccc(CN2CCN(C(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c(OC)c1OC,0,0.7707411,1189 -91013,O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.36176252,10237 -91014,CC(CCc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4317165,7875 -91015,NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1,0,0.1859938,19594 -91024,COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C(=O)O)cc2)c1,0,0.31690428,12071 -91030,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1,0,0.1407577,23106 -91044,O=C(N/N=C\C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(O)cc1,0,0.25696635,14963 -91048,Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1,0,0.11128868,25337 -91050,COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.15476973,21983 -91054,c1cncc(CSc2ccc(-c3cccs3)nn2)c1,0,0.25399193,15131 -91057,O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)C1CC1,0,0.15870838,21674 -91064,O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCCN2CCCCCC2)c([N+](=O)[O-])c1,0,0.38915327,9260 -91066,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1,0,0.15611126,21886 -91067,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccn1,0,0.16798612,20945 -91070,O=C1c2ccccc2NC(c2ccccn2)N1NS(=O)(=O)c1ccccc1,0,0.21545337,17532 -91088,CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,0,0.16681753,21057 -91090,CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCOCC3)cc21,0,0.18975843,19319 -91096,O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCC1,0,0.115391836,25017 -91099,COc1ccc(OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c1,0,0.84219176,443 -91109,CCN(CCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1)c1ccccc1,0,0.1953803,18910 -91112,CSCCC1COC(c2cccs2)=N1,0,0.23973137,16007 -91115,COC(=O)c1sccc1NC(=O)CSCCc1ccncc1,0,0.13965039,23195 -91119,Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1,1,0.16409545,21283 -91120,Cc1nc2c(C(=O)N3CCC4(CC3)OCCO4)cnn2c(C)c1Cc1cccc(Cl)c1,0,0.5597977,4822 -91130,O=C(O)C(Cc1ccccc1)N=Cc1c(O)c2ccccc2oc1=O,0,0.48302525,6563 -91137,Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O,0,0.615789,3682 -91139,Oc1ccc2ccccc2c1C=Nc1ccc(Cl)cn1,0,0.66025007,2865 -91144,Oc1ccc(Br)cc1C=Nc1cccn2cc(-c3ccccc3)nc12,0,0.8954867,128 -91145,COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)c(OC)c2)cc1,0,0.30978462,12380 -91148,Cc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C,0,0.24179915,15873 -91149,O=C(NCc1ccncc1)C(=O)NCc1ccncc1,0,0.11888924,24724 -91152,CC1CCCC(NC(=O)CNC(=S)N(Cc2ccccc2)Cc2cccs2)C1C,1,0.17995061,20037 -91156,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2cccnc2)c1O,0,0.61649156,3671 -91164,O=C(c1ccc(SCc2cccc(Br)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.59387195,4110 -91166,CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccnc3)cc21,1,0.7537022,1407 -91167,S=C1SCN(Cc2cccnc2)CN1Cc1ccccc1,0,0.24582762,15620 -91169,Cn1ncc2c(NNC(=O)C3CCCCC3)ncnc21,0,0.09417783,26621 -91176,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccnc2)c1C,0,0.30961108,12387 -91179,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCC2)c1C,0,0.14458239,22796 -91194,Cn1cc(CC(=O)NCCCN2CCOCC2)c2ccccc21,0,0.11780851,24815 -91196,Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[N+](=O)[O-])cc1,0,0.5744701,4504 -91203,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1ccco1,0,0.11019926,25416 -91216,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.14954288,22369 -91219,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccco1,0,0.035138648,29141 -91221,O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)o1)c1ccco1,0,0.107804134,25612 -91228,Cn1cc(CC(=O)NC2CCCCC2)c2ccccc21,0,0.1323514,23744 -91230,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.09943814,26236 -91231,C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC,0,0.71086305,2057 -91237,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2ccccn2)c1C,0,0.29616582,12967 -91244,Cc1ccc(CNC(=O)c2ccc(-n3cccc3)cc2)cc1,0,0.32845792,11552 -91250,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCCc2ccccc21,0,0.30083075,12762 -91255,O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12616564,24191 -91256,O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.11407115,25114 -91258,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCCCC3C)cc12,1,0.5143245,5840 -91260,O=C(Nc1ccc(Cl)cn1)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.77065986,1190 -91261,O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12696163,24145 -91262,O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)Nc1cccnc1Cl,0,0.14637448,22643 -91263,CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Cc1ccccc1,0,0.10670334,25689 -91270,Fc1ccc(Cn2cccc2C2=NC(c3ccccc3)CO2)cc1,0,0.49936482,6208 -91281,CCOC(=O)N1CCC(n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)CC1,0,0.049245603,28871 -91288,Cc1cc(N2CCCC2)nc2ccc(NC(=S)NCCCN3CCC(C)CC3)cc12,1,0.74557984,1512 -91291,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCC1CCCO1,0,0.0894714,26937 -91294,COc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1,0,0.32533875,11674 -91296,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccc(C)n2)c1C,0,0.41582224,8350 -91297,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccnc2)c1C,0,0.28339037,13554 -91301,O=C(CCn1c(=S)oc2ccccc21)N1CCCCC1,0,0.11524019,25027 -91310,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCc4ccccc4C3)c12,0,0.78462404,1044 -91318,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCOCC1,0,0.057972006,28592 -91322,O=C(c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.59196097,4152 -91326,S=C(NC1CCCCC1)N1CCn2cccc2C1c1cccnc1,0,0.182469,19842 -91330,S=C(NC1CCCCC1)N1CCn2cccc2C1c1ccncc1,0,0.17826352,20150 -91336,O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1,0,0.3781109,9639 -91338,O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1,0,0.401294,8821 -91339,O=C(N/N=C/c1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.4951254,6295 -91340,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)cc2)cc1,0,0.23758566,16142 -91343,CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C,0,0.4012103,8825 -91352,CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1,0,0.24334635,15764 -91355,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccco1)CC2,0,0.5430162,5172 -91357,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1,0,0.27618596,13931 -91360,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.110576436,25386 -91361,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)NC2CC2)cc1,0,0.21115842,17797 -91365,CCCSC1=NN2CCCC(=O)N=C2S1,0,0.19935235,18634 -91369,O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)N1CCCC1,0,0.19725426,18786 -91371,O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCC1CCCO1,0,0.068711184,28135 -91374,O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCCc2ccccc21,0,0.25659847,14985 -91397,CCc1nnc(NC(=O)CSc2ccc(-c3cccs3)nn2)s1,0,0.30430964,12611 -91399,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)C1,0,0.15335347,22076 -91400,O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.12673186,24157 -91405,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1,0,0.079443604,27574 -91408,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1C,0,0.102924734,25954 -91410,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCN3CCOCC3)ccc2N2CCOCC2)cc1,0,0.19631374,18836 -91411,CCC1CCCCN1CCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.21796985,17362 -91413,CCN1CCCC1CNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.22749755,16782 -91414,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)CC1,0,0.20611383,18175 -91418,O=C(NCCc1nnc2ccc(NCC3CCCO3)nn12)c1ccccc1,0,0.07628668,27759 -91421,O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)NCC1CCCO1,0,0.06422997,28346 -91424,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCC1CCCO1,0,0.06964178,28097 -91437,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCCN1CCOCC1,0,0.105437875,25782 -91442,Cn1c(=NC(=O)c2ccc3c(c2)OCCO3)sc2cc(S(C)(=O)=O)ccc21,0,0.5187393,5716 -91446,Cc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1,0,0.5874808,4241 -91452,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)N1CCOCC1,0,0.06491412,28321 -91454,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCOCC1,0,0.06215904,28434 -91457,CC(C)N(C(=O)Cn1cc(SCC(=O)N2CCCC2)c2ccccc21)C(C)C,0,0.07639875,27748 -91460,CCN1CCN(C(=O)c2sc3ncnc(N4CCc5ccccc5C4)c3c2C)CC1,0,0.7495036,1463 -91462,c1ccc(CSc2ccc(-c3cccs3)nn2)nc1,0,0.23586011,16266 -91465,CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCCN2CCC(C)CC2)c1C,0,0.21925943,17283 -91467,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1,1,0.060024973,28521 -91475,Cc1ccc(CSc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.1560326,21897 -91481,CCOC(=O)N1CCN(C(=O)CNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.08625795,27142 -91492,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C3CC3c3ccccc3)C2SC1,0,0.09977251,26210 -91500,CCC1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)(C(F)(F)F)C1,0,0.31556103,12135 -91502,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2CO)CC1,0,0.14802717,22498 -91503,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2CO)CC1,0,0.14658567,22627 -91504,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C[n+]1ccc(C)cc1,0,0.15707089,21808 -91509,Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCC1CCCO1,0,0.52331746,5610 -91511,CC1CCCC(NC(=O)c2cccc(N3CCCC3=O)c2)C1C,0,0.08787361,27032 -91513,Cc1ccccc1Nc1cc(C(=O)NCC2CCCO2)c2ccccc2n1,0,0.40116334,8827 -91516,O=C(NCCC1=CCCCC1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.15805899,21719 -91518,CCOC(=O)N1CCC(NC(=O)c2ccc(CO)c(C(=O)NC3CCN(C(=O)OCC)CC3)c2)CC1,0,0.118449464,24761 -91538,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc(CN2CCOCC2)cc1,0,0.45935658,7129 -91539,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O,0,0.08922429,26951 -91551,Cc1cccc(C)c1-n1cccc1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O,0,0.76268226,1285 -91562,N#Cc1c(-c2ccccc2)nc(SCC(=O)NC2CCCCC2)[nH]c1=O,0,0.2826563,13597 -91564,COc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1,0,0.054630805,28701 -91572,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.2550335,15066 -91575,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.14611515,22668 -91576,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCCN3CCCCC3C)ccc21,0,0.119085535,24712 -91578,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCCCCC1,0,0.06667633,28239 -91583,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.111418,25324 -91584,CCOC(=O)N1CCC(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.041019,29055 -91590,O=C1CCc2cc(S(=O)(=O)NCCCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1,0,0.047722824,28902 -91591,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.14924279,22404 -91604,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.19814971,18721 -91605,O=C(NC1CCN(Cc2ccccc2)CC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.110085964,25428 -91610,Clc1ccc(N2CCNCC2)nn1,0,0.31332272,12229 -91612,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCN1CCN(c2ccccc2F)CC1,0,0.12581208,24214 -91613,COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1=O,0,0.10457869,25834 -91614,Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CCCC(C)C2)CC1,0,0.5039706,6092 -91617,Cc1ccc(S(=O)(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1,0,0.24062042,15948 -91630,COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)CC2)cc1,0,0.15338942,22074 -91640,COc1cc2[nH]c(=S)nc(NC3CCCCCC3)c2cc1OC,0,0.39171207,9155 -91648,COc1cc2[nH]c(=S)nc(NCc3ccccn3)c2cc1OC,0,0.53651977,5320 -91657,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.08960661,26923 -91661,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC3)ccc21,0,0.06712859,28220 -91671,O=C(NCCCN1CCCCCC1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.09890191,26275 -91676,CCc1ccccc1Nc1cc(C(=O)NCc2ccccn2)c2ccccc2n1,0,0.68012905,2532 -91680,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.10235651,26014 -91683,O=C(c1ccccc1)N(Nc1ccccc1)c1ccccc1,0,0.38955525,9246 -91696,COc1nc(NCC2CCCO2)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.27578253,13947 -91697,CC1(C)CC(NC(=O)c2ccccc2C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,0,0.111181445,25352 -91708,O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)N3CCN(c4ccccn4)CC3)ccc2N1,0,0.22349958,17012 -91719,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nccs1,0,0.11428596,25100 -91720,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCCCCC1,0,0.058658596,28575 -91721,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCCCC1,0,0.058658596,28576 -91722,O=C(NCc1ccccn1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.085109346,27212 -91733,CC[n+]1cccc(-c2nc3ccccc3s2)c1,0,0.41228858,8466 -91741,CC1CC(C)CN(CCCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)C1,0,0.18064618,19984 -91743,c1ccc(CN2CCOCCOCCOCCOCCOCCOCC2)cc1,0,0.27147466,14152 -91749,CC(C)OC(=O)c1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(=O)OC(C)C)n3)n2)n1,0,0.50107306,6166 -91752,O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccn2)CC1,0,0.12075928,24600 -91774,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccco1,0,0.1002114,26185 -91779,CC1CCCC(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)C1C,0,0.19063784,19243 -91789,Cc1cc(C)cc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.05670539,28637 -91791,O=C(Nc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.122069,24516 -91792,O=C(NCCN1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.12116335,24577 -91813,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCOCC1,0,0.12561892,24233 -91815,CC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)C1,0,0.11241008,25241 -91818,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.05223213,28796 -91820,Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC(O)C4)c(F)c32)c(=O)n(-c2ccccc2)n1C,0,0.028022543,29208 -91825,O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.12264879,24480 -91844,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1,0,0.13268834,23716 -91853,Cc1ccc(N=Cc2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1,0,0.8632845,284 -91862,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.06448818,28338 -91873,Cc1cccnc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.07305436,27926 -91883,Oc1c(C(c2ccccn2)N2CCC(Cc3ccccc3)CC2)cc(Cl)c2cccnc12,1,0.6926488,2322 -91894,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.065262824,28307 -91896,CC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1cccs1,0,0.24985099,15391 -91899,COc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1,0,0.11463237,25071 -91901,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCCC4)ccc13)CCCC2,0,0.20771939,18053 -91903,CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21,0,0.07609628,27766 -91905,CSC1=NC2(C)CCCCC2C12C=CC(=O)C=C2,0,0.29557514,12991 -91921,Cc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1,0,0.28585035,13437 -91925,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NC1CCCCC1,0,0.41147995,8493 -91928,O=S(=O)(Cc1ccccc1)N1CCCc2ccccc21,0,0.23602447,16251 -91937,CCC(C)Cn1c([O-])cc2nn(-c3nc4ccccc4s3)c(=O)c-2c1C,0,0.5618505,4753 -91946,Cc1ccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1,0,0.62791467,3434 -91969,Cc1occc1C(=O)NNC(=O)C1CC1,0,0.055205878,28689 -91977,COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,0,0.16814175,20929 -91994,COc1ccc(/C=C/C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.20560475,18214 -91998,CNC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O,0,0.200714,18545 -92002,Cn1cc(S(=O)(=O)NCC2CCCO2)c(=O)n(C)c1=O,0,0.03806499,29101 -92003,Cc1ccc(C(=O)NC(=O)CSc2ncccc2C(=O)O)cc1,0,0.0729585,27932 -92004,CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)C4CCCCC4)c(=O)c3c2)CC1,0,0.08758731,27049 -92021,Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.11088603,25370 -92038,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccncc2)CC1,0,0.075280935,27803 -92042,CC(=O)Nc1cc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Sc1ccc(C)cc1,0,0.51231956,5889 -92045,CC(C)N1C(=O)CCC1C(=O)NCc1ccco1,0,0.15834832,21692 -92047,Cc1nnc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)s1,0,0.09450328,26591 -92054,O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.73113644,1745 -92061,O=C1c2ccncc2C(=O)N1CNc1ccc(Cl)cc1,0,0.43417305,7798 -92064,CN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1,0,0.9088853,78 -92116,COc1cc(/C=C\C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.4997524,6198 -92139,Cc1nc(CNS(=O)(=O)c2cccs2)cs1,0,0.11485603,25054 -92162,COC1C=CC(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)(OC)O1,0,0.7059922,2120 -92163,O=C(Cc1cccs1)NCCc1csc(-c2ccccc2)n1,0,0.23265545,16447 -92166,CC(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O,0,0.123348445,24419 -92167,CC(Sc1nc2c([nH]c3ccccc32)c(=O)n1C)c1ccccc1,0,0.61324805,3733 -92178,Nc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.15349075,22062 -92179,Cc1ccn2cc(CCNC(=O)COc3ccccc3)nc2c1,0,0.10312236,25939 -92215,NS(=O)(=O)c1ccc(CNC(=O)c2scc3c2CCCC3)cc1,0,0.2439754,15730 -92224,CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C)C2,1,0.7736637,1170 -92227,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.104221605,25865 -92231,O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cc(F)ccc1F,1,0.8047088,789 -92247,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.1121876,25267 -92252,Cn1c(NC(=O)Cc2cccc3ccccc23)cc(=O)n(C)c1=O,0,0.17483015,20406 -92254,Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O,1,0.24145983,15899 -92259,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2c(c1)OCCO2,0,0.6024495,3943 -92289,CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2O1,0,0.19092916,19227 -92291,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc43)c21,0,0.5186875,5718 -92292,CCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1,0,0.05956271,28536 -92303,CCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21,1,0.7994008,858 -92310,O=C(Nc1nnc(-c2cccs2)o1)C1CC1,0,0.14949399,22379 -92313,Cn1cc(SCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.34538123,10866 -92337,O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1=COCCO1,0,0.66643834,2765 -92360,Cn1c(NNC(=O)c2cccc3ccccc23)cc(=O)n(C)c1=O,0,0.31305802,12240 -92387,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1nccs1,0,0.079580724,27569 -92391,Cc1ccn2cc(CCNC(=O)CC3CCCCC3)nc2c1,0,0.12433159,24330 -92406,O=C(CCSc1ccccc1)Nc1nnc(-c2cccs2)o1,0,0.21310823,17681 -92422,CC(=O)Nc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.10649324,25701 -92423,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.15583621,21913 -92427,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.057583395,28608 -92429,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccncc3)nn2)CC1,0,0.1096408,25470 -92434,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1OC,0,0.019249747,29239 -92443,O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccs1,0,0.47892556,6655 -92461,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1,0,0.062053993,28438 -92462,COc1ccccc1CNC(=O)CSc1ccc(-c2ccncc2)nn1,0,0.13147236,23812 -92463,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.053786002,28744 -92466,COc1ccc(N2CC(NC(=O)N3CCc4ccccc43)CC2=O)cc1OC,0,0.19299594,19066 -92482,O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCC1,0,0.1847607,19691 -92492,O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.37323037,9842 -92501,CCN1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)cc3)C2)CC1,0,0.103189655,25936 -92502,CC1Cc2ccccc2N1C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.2626978,14651 -92512,CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3,0,0.095323905,26537 -92515,Cc1nnc2ccc(-c3ccc(NC(=O)Cc4cccs4)cc3)nn12,0,0.16651751,21082 -92523,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(CC)C3=O)CC1,0,0.08075136,27496 -92526,O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1,0,0.32274666,11803 -92527,CN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O,0,0.12823188,24054 -92536,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc2c(c1)OCO2,0,0.1291517,23988 -92538,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCC1,0,0.065195315,28308 -92539,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCC1,0,0.06279684,28403 -92542,COc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1OC,0,0.29130286,13183 -92544,Cc1nnc2ccc(-c3cccc(NC(=O)c4ccc(Cl)nc4)c3)nn12,0,0.56122464,4777 -92555,O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCC1,0,0.06635308,28252 -92561,CCSc1nnc(NC(=O)NC2CCCCC2)s1,0,0.2475693,15522 -92564,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.113676846,25144 -92565,O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.06499215,28316 -92571,O=C(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3728365,9862 -92580,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.16870822,20890 -92581,COc1ccc(CCNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,0,0.096055605,26483 -92582,c1ccc(CSc2ccc(-c3ccccn3)nn2)nc1,0,0.19776782,18744 -92583,c1cncc(CSc2ccc(-c3cccnc3)nn2)c1,0,0.18820514,19433 -92584,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,0,0.07814526,27651 -92585,c1ccc(-c2ccc(SCc3cccnc3)nn2)nc1,0,0.18371707,19759 -92586,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCC1,0,0.05227252,28794 -92589,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCN(c2ccccc2)CC1,0,0.08411688,27277 -92607,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.052361313,28792 -92613,O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.05643095,28647 -92616,C1CNC(C23CC4CC(CC(C4)C2)C3)=N1,0,0.47787362,6680 -92627,O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCCC1,0,0.11771003,24826 -92629,O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1,0,0.12064421,24607 -92630,CN(C)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.16573885,21140 -92632,O=C(NCCCn1ccnc1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.031236133,29188 -92633,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.016459165,29245 -92637,Cc1cc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)no1,0,0.15232569,22175 -92638,CSc1nnc(C)c(=O)n1COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.18221582,19864 -92649,O=C(CSc1ccc(-c2cccs2)nn1)c1cccs1,0,0.26915753,14294 -92664,COc1ccc(-n2c(SCc3cccnc3)nc3c(c2=O)SCC3)cc1OC,0,0.4436344,7551 -92665,O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F,0,0.11644541,24935 -92670,O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCCCC1,0,0.07933776,27582 -92674,CCN(CC)CCN(C(=O)C1=COCCO1)c1nc2cc3c(cc2s1)OCO3,0,0.34205073,10986 -92675,O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCCC1,0,0.2008206,18537 -92681,O=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O,0,0.171676,20661 -92684,O=C(NCc1cccnc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.14242637,22988 -92694,CC1Cc2ccccc2N1S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.20842439,18004 -92706,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCC1,0,0.067154735,28217 -92707,c1ccc(CSc2ccc(-c3cccnc3)nn2)nc1,0,0.1516678,22218 -92732,CSC1=NCCN1C(=O)Cc1cccc2ccccc12,0,0.18533383,19643 -92733,O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccco1,0,0.054083988,28729 -92735,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)c1cccs1,0,0.075013965,27819 -92736,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)N1CCCCC1,0,0.04536044,28957 -92737,c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1,0,0.27120858,14171 -92747,COc1ccc(OC)c2sc(N3CCc4ccccc4C3)nc12,0,0.7872739,1007 -92755,O=C(C1CCCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.13842492,23287 -92771,c1cncc(CSc2nnc3ccc(-c4cccs4)nn23)c1,0,0.12424301,24343 -92774,CC(C)CCNC(=O)C1(c2cccs2)CCOCC1,0,0.25416893,15121 -92775,O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4cccnc4)n3n2)c1,0,0.13624458,23460 -92776,O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4ccccn4)n3n2)c1,0,0.13712062,23397 -92781,O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.29206407,13153 -92800,CCSc1nnc2ccc(-c3cccs3)nn12,0,0.15952688,21615 -92802,CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2,0,0.5853928,4291 -92805,O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)C1CC1,0,0.5328519,5401 -92810,Cc1ccc(-n2ncc3c(SCc4cccnc4)ncnc32)c(C)c1,0,0.54836106,5054 -92817,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.097392894,26389 -92819,COc1ccc(-c2c[n+](CC(=O)OC3CC(C)CCC3C(C)C)c3n2CCC3)cc1,1,0.20861588,17992 -92826,O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.15646471,21854 -92828,Cc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.594669,4096 -92842,c1ccc(CSc2nnc3ccc(-c4ccco4)nn23)nc1,0,0.119781256,24659 -92843,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCC1CCCO1,0,0.07900551,27598 -92845,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)N1CCCC1,0,0.041324235,29050 -92847,CSc1nnc2ccc(-c3ccccn3)nn12,0,0.13719836,23388 -92848,c1ccc(CSc2nnc3ccc(-c4cccs4)nn23)nc1,0,0.11542697,25013 -92859,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(N4C(=O)CCC4=O)cc2)CSC3)cc1,0,0.36412266,10149 -92890,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCCC1,0,0.103939526,25890 -92891,COc1ccc(CCNC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.4500811,7364 -92896,Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3,1,0.46571136,6967 -92912,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1,0,0.2196215,17252 -92917,O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.25701985,14961 -92923,O=C(NC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1,0,0.13752937,23347 -92934,O=C(Nc1nnc(-c2ccco2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.13545835,23518 -92938,O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.19419046,18987 -92946,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.16063224,21537 -92957,Cn1/c(=N\NC(=O)C2CCCCC2)sc2ccccc21,0,0.26990485,14258 -92970,Cc1nc2cc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)ccc2s1,0,0.114219084,25104 -92984,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1ccncc1,0,0.24558425,15639 -92986,O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.088904634,26969 -92989,Cc1cccc(N2CC(O)(c3cccs3)[N+]3=C2CCCCC3)c1,0,0.31033233,12359 -93006,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCCC1,0,0.13736276,23369 -93017,CCOC(=O)c1sc(=NC(=O)CCSc2ccccc2)n(C)c1C,0,0.43112084,7892 -93021,O=C(/C=C/c1ccccc1)Nc1nc(-c2ccncc2)cs1,0,0.6111819,3764 -93029,c1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1,0,0.35482883,10515 -93034,c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)nc1,0,0.07235062,27959 -93036,c1cncc(CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.08503874,27219 -93051,O=C1CNC(=S)N1CCCn1ccnc1,0,0.16454618,21247 -93060,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2c(c1)OCO2,0,0.6875872,2412 -93062,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2c(c1)OCO2,0,0.6774732,2577 -93063,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(Br)o1,0,0.49960846,6202 -93065,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2ccccc2n1,0,0.702684,2180 -93068,S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1,0,0.123327784,24421 -93075,COc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=NCc2ccccc2)cc1,0,0.7004331,2212 -93082,S=C(NCCc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.09875253,26292 -93083,CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)CS(=O)(=O)C2,0,0.15591037,21905 -93091,O=C1c2ccccc2-c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c21,0,0.44859263,7413 -93100,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cc2ccccc2)cc1,0,0.17698494,20242 -93115,O=C(NCCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.15315323,22092 -93164,O=C(NC1(C(F)(F)F)OCCO1)c1ccc(F)cc1,0,0.20570403,18206 -93165,O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.86752236,261 -93168,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)CC1,0,0.0639022,28362 -93178,CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(OC)cc2)C(=O)C1=O,0,0.1443981,22804 -93187,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCn3ccnc3)c3ccco3)CC2)cc1,0,0.08844691,26999 -93188,Cc1nnc(SC/C=C/c2ccccc2)n(N)c1=O,0,0.2032017,18378 -93192,Cc1nnc(SCC(=O)N2CCCCCC2)n(N)c1=O,0,0.024891123,29227 -93197,c1cncc(CSc2nnc3ccc(-c4ccco4)nn23)c1,0,0.12790024,24075 -93198,O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.09005077,26888 -93208,CCOC(=O)c1sc(=NC(=O)/C=C/c2ccccc2)n(C)c1C,0,0.6359119,3269 -93213,CC(=O)N1c2ccccc2N2C(c3c(C)c(C)cc(C)c3C)=NON12,0,0.5616327,4758 -93216,CCC(=O)Nc1nc2ccc3sc(C)nc3c2s1,0,0.5495639,5031 -93233,CCN1CCc2c(OCc3ccc(C(=O)OC)o3)cccc2C1=O,0,0.24275406,15808 -93235,CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.15675661,21829 -93237,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(-c4ccccc4)cc3)CC21,0,0.928766,32 -93245,Cn1c(SCc2cccnc2)nc2c(c1=O)SCC2,0,0.20816213,18018 -93261,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17291154,20574 -93263,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCC3)cnc21,0,0.10681864,25678 -93270,Cc1cc(N=NC(=O)c2ccccc2)ccc1O,0,0.4012054,8826 -93276,N=C1CCCN1CC(=O)c1cccs1,0,0.16086102,21520 -93281,Cc1csc(Nc2ccccc2)[n+]1-c1ccccc1,0,0.48440778,6523 -93284,CC(=O)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1,1,0.1487726,22449 -93285,O=C(CN1C(=O)CCC1=O)Nc1ccc(Cc2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)cc1,0,0.26059198,14765 -93297,CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SC,0,0.19876511,18673 -93302,CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,0,0.18968809,19325 -93304,O=C(Nc1nnc(-c2ccco2)o1)C1CC1,0,0.15345639,22069 -93312,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.19631048,18838 -93315,COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.100887485,26130 -93327,O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.11868435,24743 -93339,O=C(Nc1ccc2sccc2c1)c1cccc(N2C(=O)CCC2=O)c1,0,0.3185623,11991 -93340,Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)c1,0,0.61425894,3709 -93344,CC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1,0,0.07497223,27824 -93345,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3cccc4ccccc34)CC2)cc1,0,0.53897625,5265 -93347,O=C(Nc1nc2ccccc2s1)N1CCOCC1,0,0.13460311,23584 -93352,CCCCc1nc(SCCN2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.17899723,20101 -93355,CSC1=NCCN1C(=O)c1ccc2ccccc2c1,0,0.27051803,14217 -93362,CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12,0,0.6315236,3365 -93373,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCN1CCOCC1,0,0.110188216,25417 -93374,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.13740811,23365 -93376,COc1ccc(CCNC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.28840688,13320 -93377,CCOC(=O)c1sc(=NC(=O)C2CC2)n(C)c1C,0,0.28046256,13707 -93387,CC(C)N1C(=O)CC(Nc2cccc3cccc(N)c23)C1=O,0,0.37451985,9794 -93392,O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCCC1,0,0.092984766,26700 -93402,CSC1=NCCN1C(=O)C1CCCC1,0,0.2017793,18469 -93418,O=C(NC(=O)N1CCCc2ccccc21)c1ccccc1,0,0.1943308,18981 -93423,Cn1c(=O)c2c(SCCN3CCOCC3)nc(C3CCCC3)nc2n(C)c1=O,0,0.23196895,16494 -93428,Cc1nnc(SCC(=O)N2CCCC2)n(N)c1=O,0,0.020220427,29237 -93429,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)CC1,0,0.08513564,27208 -93432,O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1,0,0.091635056,26781 -93435,O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCCC1,0,0.04522886,28962 -93436,CCOC(=O)c1sc(=NC(=O)CCS(=O)(=O)c2ccccc2)n(C)c1C,0,0.3814528,9519 -93445,O=C(Cc1ccc(F)cc1)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.46314597,7034 -93462,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccco3)CC1)n2CCCSc1ncccn1,0,0.11617062,24954 -93465,Cc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.53204215,5420 -93471,S=C(NCc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.11691771,24903 -93472,COc1ccccc1-c1ccc(SCC(=O)NCc2ccc3c(c2)OCO3)nn1,0,0.19317943,19058 -93480,Cc1cc(N2CCOCC2)nc(SCC(=O)OCc2ccccc2)n1,0,0.21861191,17317 -93485,Cc1cc2ccccc2n1CCNC(=O)c1ccc(Br)o1,0,0.30643457,12524 -93491,Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(=O)n(C)c1=O,0,0.029468318,29200 -93498,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.14547747,22720 -93503,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.15746105,21774 -93505,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.16744374,21002 -93508,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc3ccccc3c2)cs1,1,0.30368155,12639 -93509,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.109790236,25453 -93514,O=C(NCCC(c1ccccc1)c1ccccc1)c1cnc2sccn2c1=O,0,0.31007394,12370 -93524,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.13765433,23342 -93534,Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)sc3nc12,0,0.40218177,8790 -93538,Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CC2)c1C(N)=O,0,0.5806166,4377 -93545,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2,0,0.3125601,12267 -93556,CCN1CCN(C(c2cccs2)C(C)NC(=S)NC2CCCCC2)CC1,0,0.18730377,19493 -93563,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nnnn1-c1ccccc1,0,0.23248535,16459 -93570,Cc1ccn2cc(CCNC(=O)C3CC=CCC3C(=O)O)nc2c1,0,0.096783236,26430 -93573,Cc1[nH]c2ccccc2c1SCc1ccccc1,0,0.56686735,4649 -93575,Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(C3CC3)nc2n(C)c1=O,0,0.085054226,27217 -93578,CC(NC(=O)C1CC1)C(c1cccs1)N1CCOCC1,0,0.10207885,26037 -93582,CC(NC(=S)NC1CCCCC1)C(c1cccs1)N1CCOCC1,0,0.1498097,22347 -93584,O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccccc2)cs1,0,0.0973892,26391 -93606,O=C(NCCSc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.3246643,11715 -93618,CCN1CCN(C(c2cccs2)C(C)NC(=O)Oc2ccccc2)CC1,0,0.099189244,26252 -93621,Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2n1C,0,0.5300293,5457 -93623,Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.070689596,28043 -93627,CCOC(=O)C1ON2CCCCC2C1(O)C(F)(F)F,0,0.13667883,23421 -93628,CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1,0,0.18561064,19624 -93630,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1,0,0.24279101,15803 -93633,O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCC1)NCc1ccc2c(c1)OCO2,0,0.05818912,28586 -93647,c1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1,0,0.18424512,19732 -93648,FC(F)(F)c1cnc(Sc2ncn[nH]2)c(Cl)c1,0,0.42915997,7955 -93651,O=S(=O)(c1ccccc1)C1CON(Cc2ccccc2)C1c1ccccc1,0,0.41841283,8284 -93662,COc1ccc(C(=O)N2CCOC23CCN(c2ncccn2)CC3)cc1,0,0.15619901,21880 -93667,N#CC(c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.40576234,8691 -93668,CC1CN(c2nc3ccccc3cc2-c2ccccc2)CC(C)O1,1,0.7205483,1888 -93674,CN(C)/C=C1\C(=O)NN=C1c1ccccc1,0,0.49551752,6287 -93697,Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCN(c3ccccc3F)CC2)n1,0,0.7026322,2181 -93708,O=C(c1nnsc1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,1,0.09785693,26359 -93717,O=C(N/C=C/c1ccco1)NCc1ccccc1,0,0.33214647,11385 -93722,CS(=O)Cc1cc(Sc2ccccc2)nc(-c2cccnc2)n1,0,0.58179945,4358 -93728,Cc1nc(Cl)cc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.68044996,2528 -93732,CC1=CS(=O)(=O)CC1SC(=S)N(C)C1CCS(=O)(=O)C1,0,0.10081484,26136 -93736,Cc1ccc(N/C(N)=N/c2nc(C)cc(N3CCCCC3)n2)c(C)c1,1,0.37748387,9673 -93740,CCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F,0,0.066018075,28269 -93741,NC1=NC(=O)/C(=C\c2cccnc2)S1,0,0.43164092,7881 -93750,Cc1ccc(Oc2ncccc2COC(=O)Nc2ccccc2C)cc1,0,0.6344454,3301 -93754,NC(=O)c1nnsc1Sc1c(C(N)=O)nnn1-c1cccc(N)c1,0,0.2691746,14292 -93755,CC1C(=O)NN=C1C(=O)N/N=C/c1ccco1,0,0.12092422,24593 -93760,O=C1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.17018023,20779 -93766,COc1cc2c(cc1OC)C(=S)NC1(CCCC1)C2,0,0.43316197,7829 -93768,COc1ccc(CCNC(=O)CSc2cccc3cccnc23)cc1OC,0,0.20965727,17908 -93769,C(=C/c1ccccc1)\CSc1ccccn1,0,0.3827792,9475 -93789,Cc1sc2nc(CSc3n[nH]c(N)n3)[nH]c(=O)c2c1C,0,0.4897338,6412 -93792,CN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1,0,0.15385951,22039 -93798,O=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCC1,0,0.35244468,10603 -93799,Cc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1,0,0.46576342,6964 -93811,O=C1Nc2ccccc2S/C1=C/NCc1ccccc1Cl,0,0.749594,1460 -93817,O=C(Nc1ccncc1)c1cccn(Cc2ccccc2)c1=O,0,0.11429648,25098 -93821,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2,0,0.2721459,14126 -93826,CN1OCC(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.40062422,8848 -93834,O=C(c1nnsc1S(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.11765281,24834 -93838,CSc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1,0,0.60344785,3918 -93842,O=C1CCCC2=C1C(c1ccc(O)cc1)c1c(ccc3ccccc13)N2,1,0.83545065,490 -93848,Nc1nnc(CCCCCc2nnc(N)s2)s1,0,0.26563305,14500 -93853,Cc1ccc(NC(=O)NN(C)c2c(Cl)c(Cl)nn2C)cc1,0,0.510575,5926 -93854,Cc1sc(-c2cccnc2)nc1OC(=O)C1CC1,0,0.26906475,14299 -93859,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCOC12CCN(c1cccc(F)n1)CC2,0,0.4949448,6298 -93861,CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1,0,0.5862244,4271 -93885,CSc1nc(N2CCOCC2)cc(N2CCOCC2)n1,0,0.20984946,17888 -93920,COC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(Oc2ccccc2)cc1,0,0.64044607,3197 -93927,C/C(O)=c1/cnc2nc3ccccc3n2c1=O,0,0.2520557,15256 -93931,CCOC(=O)C1=NOC(CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.37685084,9696 -93937,CN1/C(=C\C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21,0,0.69967675,2223 -93939,O=C(COc1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,0,0.17329147,20541 -93950,COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccccc2)c1C,0,0.32280898,11799 -93965,Nc1ccc2nc(CCCCCCCCc3nc4ccc(N)cc4[nH]3)[nH]c2c1,1,0.7432185,1553 -93966,C/C(=N\NC(=O)c1cccnc1)c1ccc(OC2OCCOC2Oc2ccc(/C(C)=N/NC(=O)c3cccnc3)cc2)cc1,0,0.35949293,10340 -93985,COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.23688726,16190 -94003,CC1(C)CN(c2ccc(N3CC(C)(C)C3=O)cc2)C1=O,0,0.2341268,16363 -94005,CC1(C)CN(c2ccc(-c3ccnc4ncnn34)cc2)C1=O,0,0.17419268,20471 -94010,C/C(=C/C(=O)Nc1cccc(F)c1)N1CCCC1,0,0.16639018,21095 -94024,O=[N+]([O-])c1cc([N+](=O)[O-])c(NCC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1,1,0.19554545,18899 -94035,Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C(C)C)cc1,0,0.31610075,12111 -94039,O=C(CCS(=O)(=O)c1ccccc1)NCCS(=O)(=O)c1ccccc1,0,0.085318305,27199 -94040,O=C(CSc1ccc(F)cc1)NCCSc1ccccc1,0,0.22184455,17112 -94049,CN(C)/C=C1\C(=O)ON=C1c1ccccc1,0,0.47428238,6769 -94053,O=C(CNCc1cccs1)NC12CC3CC(CC(C3)C1)C2,0,0.2885747,13312 -94056,CSc1nnc2c(n1)OC1(Nc3ccccc3-2)C(=O)Nc2ccccc21,0,0.6671313,2751 -94059,CS(=O)Cc1cc(Oc2ccccc2)nc(-c2ccncc2)n1,0,0.42513186,8072 -94076,CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCNCC2)N1C,0,0.24929032,15412 -94083,NNc1nc2cccnc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,1,0.56513244,4691 -94089,COc1nc(-c2cnccn2)sc1C,0,0.33245665,11375 -94100,[O-][n+]1ccccc1SC/C=C/c1ccccc1,0,0.47333363,6792 -94121,O=C(N/N=C/c1cccs1)c1ccc2ncccc2c1,0,0.5338773,5380 -94124,Cn1nc(C(F)(F)F)c(CN2CC(C)(C)C2=O)c1N1CCOCC1,0,0.12157059,24551 -94142,O=S(=O)(Nc1cccc2[nH]ncc12)c1cccs1,0,0.35135671,10647 -94156,CN1CCN(c2ncc(C=O)s2)CC1,0,0.32840747,11555 -94158,O=C(NC(=S)Nc1cccc2cnccc12)c1ccccc1,0,0.21195146,17760 -94186,CN1CCN(c2ncc(CN3C(=O)c4ccccc4C3=O)s2)CC1,0,0.46783563,6918 -94188,c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.7146645,2006 -94189,C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1,0,0.46606588,6957 -94192,O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl,1,0.72924083,1772 -94198,O=C1C(=O)N(Cc2ccccc2)C(=O)N1CCOc1ccccc1,1,0.45643348,7215 -94204,O=C(CS(=O)Cc1ccccc1Cl)Nc1ccccc1Cl,0,0.34651372,10822 -94208,CC1(C)C2CCC(C2)C1(C)NC(=O)CNCc1cccs1,0,0.22457567,16960 -94222,c1cc(CN2CCN(C3CCCCCC3)CC2)ccn1,0,0.16825159,20921 -94228,Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1,0,0.2709605,14183 -94230,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccnc1,0,0.20577526,18201 -94244,O=C1OC(/C(=C\NCc2ccccc2)[N+](=O)[O-])c2ccccc21,0,0.5575245,4873 -94250,Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.5256632,5557 -94254,CC1(C)C2CCC(C2)C1(C)NC(=O)CNCC1CCCCC1,0,0.18499218,19675 -94258,O=C(CC1C(=O)CCCC1=O)c1ccccc1,1,0.21100129,17808 -94266,COc1ccc(N2C(=O)CSC(c3ccccc3)C2=O)cc1,0,0.37209165,9886 -94284,O=C1CSC2c3ccccc3C(=O)N2Cc2ccccc21,0,0.44984275,7369 -94287,O=C1CSC2c3ccccc3C(=O)N2Cc2sccc21,0,0.3929625,9115 -94307,CO/N=C(\Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1,0,0.8093078,748 -94308,C/C(=N/OC(=O)C1CC1)c1cc(-c2ccc(Cl)cc2)no1,0,0.22081235,17171 -94310,CC1(C)CC(=O)c2cc(N=C/C(C(=O)c3ccccc3)=C(\O)c3ccccc3)c(=O)oc2C1,0,0.5982354,4031 -94313,CCOC(=O)C1=NOC(COc2ccccc2C=O)C1,0,0.27328336,14075 -94322,CCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1,0,0.19200309,19144 -94332,COc1ccccc1CNCC(=O)Nc1ccccc1-n1cccc1,0,0.29631254,12957 -94341,CCN(CC)c1ccc(N=Nc2ncn[nH]2)cc1,0,0.50411403,6083 -94343,CC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2,0,0.30744419,12471 -94356,O=C1c2ccccc2C(O)N1Cc1cccs1,0,0.3090894,12401 -94357,COc1ccccc1CN1C(=O)C(=O)N(Cc2cccc(C)c2)C1=O,0,0.35565203,10493 -94370,O=C(C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1)N1CCOCC1,0,0.12306008,24447 -94387,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCOCC1,0,0.17377838,20499 -94402,CCCCCN1C(=O)Cn2c(nc3ccccc3c2=O)C1C,0,0.21488613,17565 -94410,Cc1nc2c(C#N)cnn2c2c1CCN2CC1CCCO1,0,0.42501095,8081 -94420,Cc1cc(=O)[nH]c(CN2CCC(c3ccccc3)CC2)n1,0,0.18765922,19467 -94422,Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2N2CCCCC2)cc1,0,0.7253755,1822 -94425,Cc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1,0,0.42834765,7990 -94429,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cccs1,0,0.2966843,12940 -94431,CN(C(=O)COc1cc(C(F)(F)F)nn1C)c1ccccc1,0,0.10901274,25530 -94433,O=C(Cn1cncn1)NCCC(c1ccccc1)c1ccccc1,0,0.14734395,22560 -94441,c1ccc(CO/N=C(\c2ccc(C3CC3)nc2)C2CC2)cc1,0,0.27106947,14180 -94445,c1coc(-c2ccnc(-c3ccncc3)n2)c1,0,0.26068136,14757 -94465,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.26535502,14512 -94466,Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1cnccn1,0,0.5749543,4495 -94482,O=C(NNC(=O)C1CC(c2cccs2)=NO1)NC1CCCCC1,0,0.13009654,23910 -94483,O=C(c1ccc([N+](=O)[O-])cc1)N1C=CC(C(F)(F)F)=NCC1,0,0.20609793,18178 -94504,Cc1noc(C)c1CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.3097689,12382 -94505,CC1(C(=O)NCC2CCCO2)Oc2cccnc2NC1=O,0,0.09341436,26672 -94512,Cc1ccc(NC(=O)n2ccc(-c3ccc(-n4ccnc4)cc3)n2)cc1,0,0.3453965,10865 -94525,O=C1CCCc2nc3c(cc21)C(O)Oc1ccccc1-3,0,0.7071065,2103 -94527,Cc1ccc(Cn2c(=O)c3ccccc3n3nc(C)cc23)cc1,0,0.51380086,5856 -94538,NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,0,0.7591474,1335 -94541,Cc1coc(=N)n1CC(=O)c1ccc(Cl)cc1,0,0.50407445,6084 -94542,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccn2)n[nH]c1=S,0,0.43356237,7817 -94543,FC(F)(F)c1cnc(-c2cnc(-c3ccncc3)nc2)c(Cl)c1,0,0.5596575,4826 -94548,COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)Cc2ccccc2Cl)cn1,1,0.6048078,3884 -94556,O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-],0,0.21361329,17649 -94557,O=c1cc(CN2CCCCC2)nc(C2CC2)[nH]1,0,0.14172946,23042 -94559,Cc1ccc(S(=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1,0,0.40915963,8571 -94560,O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1,0,0.7218334,1877 -94565,O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(F)cc1,0,0.28550318,13457 -94571,CSc1nc(Cc2ccccc2)cc(=O)[nH]1,0,0.21109253,17802 -94574,FC(F)(F)c1cnc(-c2cnc(-c3ccccn3)nc2)c(Cl)c1,0,0.70133674,2199 -94582,c1cnn(-c2cncc(-n3cccn3)n2)c1,0,0.17149462,20678 -94583,O=C(NNC(=O)c1oc2ccccc2c1-n1cccc1)c1ccco1,0,0.25459066,15096 -94594,COc1ccc2cc(C)c3nnc(SCc4cccnc4)n3c2c1,0,0.398503,8924 -94600,CCCN1C(=O)COc2ccc(-c3n[nH]c(=O)c4ccccc34)cc21,0,0.6007959,3976 -94633,CC1(C)CN(c2ccc(C(=O)c3ccccc3)cc2)C1=O,0,0.3510871,10651 -94634,O=c1[nH]c2cccnc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.4111545,8500 -94639,O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1,0,0.14629236,22654 -94649,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncccn1,0,0.16573392,21141 -94664,CC(/C=N/NC(=O)c1sc(N)nc1C)=C\c1ccccc1,0,0.7562653,1368 -94666,NC(=O)c1sc2nc3c(cc2c1N)CCC3,0,0.68340135,2492 -94669,N#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2,0,0.61157686,3758 -94678,COc1cccc2cc(-c3ccnc(N)n3)oc12,0,0.41421902,8398 -94683,O=C(Nc1nccs1)C(c1ccccc1)N1CCCCC1,0,0.20420699,18314 -94685,O=C(NC(=S)Nc1ccc2ncccc2c1)c1ccccc1,0,0.26455277,14540 -94686,Cc1ccc(C(=O)Nc2cccnc2N2CCN(C)CC2)cc1,0,0.30358416,12644 -94692,CSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1,0,0.36846048,10013 -94695,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccccc2)CC1,0,0.43791962,7697 -94703,Fc1ccc(OCc2nc(-c3ccncc3)n[nH]2)cc1,0,0.31153527,12310 -94711,FC(F)(F)c1cnc(C(c2ccccc2)c2ncn[nH]2)c(Cl)c1,0,0.5835913,4327 -94722,O=C(Nc1ccc(Cl)cc1)N1CCOC12CCCCC2,0,0.28859773,13311 -94729,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n[nH]c1=S,0,0.52521706,5570 -94740,c1cnc2nc(-c3ccc4c(c3)OCO4)cn2c1,0,0.1788472,20107 -94742,COc1ccc(N2CCN(CCC3Oc4cc([N+](=O)[O-])ccc4NC3=O)CC2)cc1,0,0.33598486,11243 -94743,COc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC,0,0.50047445,6183 -94748,Cc1ccc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1,0,0.29526314,13004 -94754,FC(F)(F)c1cnc(-c2cnc(-c3cccnc3)nc2)c(Cl)c1,0,0.6488537,3040 -94759,COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1,0,0.85625863,333 -94762,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccs1,0,0.6925992,2324 -94769,O=c1c(N2CCOCC2)coc2ccccc12,0,0.20877416,17978 -94771,CC1CC(C)CN(CC(=O)N2CCOCC2)C1,0,0.07366675,27893 -94791,CCC1C(=O)N=C(SCC(=O)Nc2ccc(Br)cn2)NC1=O,0,0.17702992,20236 -94794,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1,0,0.4108839,8508 -94800,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1,0,0.15621723,21877 -94802,CCOC(=O)c1cnc2c(c(C)nn2CC)c1NC1CC1,0,0.24982363,15392 -94805,Cc1ccc(CNC(=O)Cc2noc3ccccc23)cc1,0,0.21288599,17694 -94809,Cc1cc2nc(-c3ccc4c(c3)CCC4)ccn2n1,0,0.53303486,5396 -94814,COc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1,0,0.6616704,2841 -94828,O=C(CCN1C(=O)c2ccccc2C1=O)CN1CCOCC1,0,0.12860599,24037 -94830,CC1(C(=O)NCCCN2CCOCC2)Oc2cccnc2NC1=O,0,0.091891065,26767 -94852,O=c1c(-c2n[nH]c(=S)o2)cccn1Cc1ccccc1,0,0.38753223,9322 -94860,S=c1nc(-c2sccc2OCc2ccc(Cl)cc2Cl)[nH][nH]1,0,0.7664708,1247 -94861,COc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1,0,0.58126926,4366 -94912,Nc1nc(N2CCOCC2)n[nH]1,0,0.15969008,21601 -94916,CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1,0,0.4273393,8019 -94920,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cnccn1,0,0.17100258,20720 -94926,Cc1noc(C)c1CSCc1ccc(Cl)cc1,0,0.4392548,7661 -94939,FC(F)(F)c1cc(Cl)c2nnc(-c3cccnc3)n2c1,0,0.32482633,11707 -94942,N/C(CSc1ccc(Cl)cc1)=N\NC(=O)c1ccncc1,0,0.16129518,21490 -94953,O=C(Nc1cccnc1)c1ccc(-c2ccccc2)cc1,0,0.30220968,12703 -94957,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.24649757,15575 -94968,O=C(NCCN1CCOCC1)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1,0,0.18478622,19688 -94974,O=C(NCc1cccnc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.13741286,23364 -94980,O=C(NCc1ccccn1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.15236512,22167 -94981,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)C1CC1,0,0.30780268,12456 -94983,COC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12,0,0.22795552,16756 -94999,CN1C(=O)S/C(=C\c2ccc(-n3cncn3)cc2)C1=O,0,0.5387414,5272 -95006,O=c1c2ccccc2nnn1CCN1CCOCC1,0,0.15023662,22310 -95007,COc1ccc(CCNc2snc(Cl)c2C#N)cc1,1,0.52016205,5676 -95009,Fc1ccc(COc2cccc(-c3n[nH]c(=S)o3)c2)cc1,0,0.53289104,5399 -95011,O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-],0,0.32131714,11869 -95015,CCCNC(=O)Nc1nnc(C2CC2)s1,0,0.22987798,16622 -95018,CC(Oc1ccccc1)c1ccnc2nc(N3CCOCC3)nn12,0,0.081191525,27461 -95032,CCOC(=O)c1c(-c2ccccc2)cn2c(C)cc(C)nc12,0,0.60657054,3846 -95051,O=C1CC(c2cccnc2)=NN1c1ccccc1,0,0.28592703,13430 -95054,Cc1ccc(NC(=O)CN2CCCC2)c2c1CC(C)(C)O2,0,0.21564913,17514 -95058,CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.26488814,14531 -95060,O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c1cccnc1,0,0.5938684,4111 -95076,O=C(Oc1ccccc1-c1csnn1)c1cccs1,0,0.17860962,20134 -95077,O=C1CCC2S/C(=C/Nc3ccc(C(F)(F)F)cc3)C(=O)N12,0,0.5705589,4594 -95085,Nc1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1,0,0.5102971,5935 -95090,O=Cc1cn(CC(=O)N2CCc3ccccc32)c2ccccc12,0,0.45546305,7234 -95091,O=C(NCCNCc1cccs1)c1ccccc1F,0,0.2388083,16069 -95093,CN(C(=O)COc1ccccc1)c1nc(-c2ccc(F)cc2)cs1,0,0.4751037,6750 -95111,O=c1cc(N2CCCC2)c(-c2ccccc2)n[nH]1,0,0.2826785,13595 -95119,Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC3)sc21,0,0.07888494,27607 -95122,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.14159155,23049 -95136,O=C1NN=COc2ccccc21,0,0.2418923,15867 -95140,Cc1oncc1C(=O)NC1CCCCC1,0,0.12761045,24093 -95141,NC1=NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1,0,0.1868153,19530 -95143,COC(=O)Cc1c(O)ccn(C2CC2)c1=O,0,0.14376374,22865 -95145,Cc1nnc(-c2cnn(C)c2N)n1CCCN1CCOCC1,0,0.1659544,21126 -95148,CCNC(=O)NNC(=O)C1CC(c2cccs2)=NO1,0,0.16666716,21069 -95149,CC(C)CC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N,0,0.2721611,14124 -95155,O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCCCC1,0,0.20474361,18281 -95158,COC(=O)CC(NC(=O)C1CC1)c1ccc2c(c1)OCO2,0,0.09620399,26473 -95175,O=C(c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.27705452,13887 -95176,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1,0,0.21276307,17707 -95187,COC(=O)c1cc2n(n1)CCCNC2=O,0,0.08356521,27313 -95191,Cc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCCC3)c3ccncc3)n2)o1,0,0.04329898,29005 -95206,O=C(CN1CCC(O)(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.2998899,12808 -95214,COC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1,0,0.20901448,17960 -95217,CC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1,0,0.14177011,23038 -95232,O=C(O)[C@H]1NC[C@H]2C[C@H]21,0,0.22564174,16893 -95238,O=C(Nc1cccc2ccccc12)OCc1cncs1,0,0.30498776,12586 -95242,O=S(=O)(Cc1ccc(Cl)cc1)c1ncc(CO)n1Cc1ccccc1,0,0.67197436,2670 -95259,COc1cc(OC)cc(-c2nnc(N(C)C(=O)c3ccncc3)s2)c1,0,0.39769742,8951 -95264,COC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)C1,0,0.16470493,21230 -95268,CCC(C)C(=O)Nn1c(C2CC2)nc2cc(OC)c(OC)cc2c1=O,0,0.20002767,18601 -95273,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2,0,0.2831755,13563 -95276,Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1,0,0.2708373,14193 -95277,c1ccc(-c2nccc(-c3ccco3)n2)nc1,0,0.24967575,15401 -95279,CS(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N,0,0.3635788,10166 -95284,O=C(Nc1nccs1)C(c1ccccc1)N1CCCC1,0,0.195005,18935 -95296,Cc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1,0,0.54876477,5044 -95298,Cc1sc2ncnc(SCC(=O)NNC(=O)c3ccco3)c2c1C,0,0.36398804,10151 -95299,CC(C(=O)NN=C(c1ccccc1)c1ccccc1)N1CCCC1,0,0.25877073,14862 -95300,COc1ccc(N2C(=O)C(CN3CCN(C)CC3)C2c2ccccc2)cc1,0,0.2442352,15713 -95325,O=C(Nc1ccc(N2C(=O)C3CCCCC3C2=O)cc1Cl)c1cccs1,0,0.23142372,16521 -95351,O=C(CN1CCS(=O)(=O)CC1)NNC(=O)C1CCCCC1,0,0.054040972,28731 -95355,O=C(Nc1ccccc1)Nc1ccc2ncoc2c1,0,0.32503977,11693 -95357,O=c1c2cccnc2nc2n1CCCCC2,0,0.2131986,17674 -95372,O=C(NC(=S)Nc1cnc2ccccc2c1)c1ccccc1,0,0.31646377,12096 -95375,O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1cccs1,0,0.5813998,4362 -95380,O=C(Nc1ccc(Cl)cc1)N1CCOC12CCC1(CC2)OCCO1,0,0.25769028,14925 -95382,O=S(=O)(c1ccc(Br)cc1)N1CCOC12CCCCC2,0,0.23484813,16321 -95387,CN1CCN(c2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)CC1,0,0.56758153,4639 -95393,CC(C)(C)OC(=O)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1,0,0.18761034,19469 -95417,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)C1CC1,0,0.16447058,21251 -95418,O=S1(=O)CCC(=Nc2ccc(Cl)cc2)c2ccsc21,0,0.4106063,8514 -95421,O=Cc1cnc(N2CCCCC2)s1,0,0.3639545,10153 -95427,Cc1cc(-c2ccn[nH]2)c(C)s1,0,0.31666374,12082 -95431,CN1CCN(CCc2cn3ncc(C#N)c3nc2-c2ccc(F)cc2)CC1,0,0.6643227,2799 -95434,CCOC(=O)c1cnc2c(c(C)nn2CC)c1NCCN1CCOCC1,0,0.18438157,19722 -95444,c1ccc2nc(-c3nccs3)ccc2c1,0,0.39352906,9090 -95449,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.30496785,12587 -95453,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)N3CCOCC3)n2C)n(C)c1=O,0,0.09201104,26759 -95454,CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1,0,0.81960756,645 -95455,CC1=C2C(=O)C3C(CC=C4CC(OC5OC(O)C(O)C(O)C5CO)CCC43C)C2CCC12OC1CC(C)CNC1C2C,0,0.61082476,3769 -95460,Cc1nc(CN2CCC(c3ccccc3)CC2)cc(=O)[nH]1,0,0.16674729,21060 -95463,CC1(C)CN(c2ccsc2C(=O)O)C1=O,0,0.10494079,25815 -95472,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1,0,0.42951402,7942 -95473,Cc1cc2nc(CCN(C(=S)NCC3CCCO3)C3CCCC3)[nH]c2cc1C,0,0.3266428,11619 -95476,O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.29139778,13179 -95477,COCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N,0,0.19704963,18800 -95480,Cc1cccc(-n2cnc(C(=O)N3CCN(C)CC3)c2)n1,0,0.098546155,26301 -95485,O=c1oc2ccccc2c2[nH]ccc12,0,0.4197279,8237 -95490,O=c1[nH]c(CNCc2cccnc2)nc2ccccc12,0,0.34063575,11049 -95495,O=C(O)C(Cc1c[nH]c2ccccc12)N1Cc2ccccc2C1=O,0,0.31258538,12264 -95499,O=C(NC1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F,0,0.53504276,5355 -95501,Cc1cc(=O)[nH]c(CN2CCOCC2)n1,0,0.14221726,23006 -95502,CCN1CCN(CC(=O)Nc2cc(C)on2)CC1,0,0.14207959,23016 -95504,O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1,0,0.50938624,5960 -95513,COC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)/C1=C\N(C)C,0,0.50553566,6058 -95518,O=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1,0,0.5256311,5559 -95525,O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1,0,0.6063574,3852 -95526,C/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5464603,5096 -95530,O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.100157,26188 -95538,Cn1ncc2c(N3CCC(Cc4ccccc4)CC3)ncnc21,0,0.2563669,15000 -95548,CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1,0,0.16990188,20798 -95554,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.8524194,361 -95572,Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cccnc1)N2,0,0.31212965,12288 -95573,C[N+]1(C)C2CCC1CC(OC(=O)c1ccco1)C2,0,0.31115347,12325 -95587,Fc1ccc(N2CCN(Cc3cnc(N4CCOCC4)s3)CC2)cc1,0,0.2712234,14169 -95590,Cc1nnsc1Sc1ccccn1,0,0.19809386,18725 -95592,COc1cc(OC)c2c(c1)OCC1CON(C)C21,0,0.23706767,16175 -95596,O=C(CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3)NCCO,0,0.26349396,14611 -95609,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCC1,0,0.18097813,19959 -95621,COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC,0,0.67759126,2576 -95628,O=c1[nH]oc(O)c1-c1ncc(C(F)(F)F)cc1Cl,0,0.56383383,4713 -95636,Cc1nccc(-c2ccc3c(c2)OCO3)n1,0,0.35417494,10541 -95639,O=C(Nc1ccsc1C(=O)N1CCCC1)c1ccccc1,0,0.064163774,28349 -95672,O=C(CONS(=O)(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.2835111,13550 -95674,CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.29433694,13040 -95683,Cc1onc(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)noc1C,0,0.7948959,904 -95690,Cc1noc2ncnc(N3CCCCC3)c12,0,0.28566685,13449 -95695,OC1C2CN3CN(C2)CC1(c1ccccc1)C3,0,0.29281515,13117 -95711,O=C(NCc1cccnc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.36338282,10174 -95712,O=C(NCc1ccccn1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.35309616,10571 -95723,O=C(NNc1cccc(Cl)n1)C1CC1,0,0.10063616,26149 -95725,CN1C(=O)C(=Cc2c(OCc3cnc(Cl)s3)ccc3ccccc23)C(=O)N(C)C1=O,0,0.7182469,1938 -95732,O=C1C/C(=C\c2c(F)cccc2Cl)N2CCC1CC2,0,0.5971216,4054 -95738,O=C1CCCN1CCC12CC3CC(CC(C3)C1)C2,0,0.27494517,13993 -95742,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3cccs3)C2=O)cc1,0,0.2939828,13060 -95744,CCC(=O)Oc1ccc2c(c1)OC1(OC(C)=O)OC(C)CC1=C2C,0,0.2043165,18308 -95759,O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1,0,0.17972565,20053 -95760,O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1,0,0.34712675,10799 -95762,CO/N=C/C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O,0,0.29950902,12824 -95766,O=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1,0,0.5666327,4653 -95785,CSc1nc2ncc3c(n2n1)CC(C)(C)CC3=O,0,0.18045582,19998 -95792,O=C(C1CC1)N1CCCC(c2ccc(Cl)cc2)=N1,0,0.26831385,14346 -95800,c1ccc(Oc2ccc(-c3ccnc4nc(N5CCOCC5)nn34)cc2)cc1,1,0.32162327,11853 -95801,Nc1nc(N2CCN(Cc3ccccc3)CC2)n[nH]1,0,0.25246552,15237 -95832,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCCC2)cc1,0,0.53556764,5342 -95842,O=C(NNC(=O)C1CC1)c1cc2cc3ccccc3nc2s1,0,0.2857518,13444 -95845,Cc1ccc(C(=O)C(O)C(c2ccc(C)cc2)N2CCCCC2)cc1,0,0.40462643,8721 -95848,Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2cccnc2Cl)c2ccccc21,0,0.5523248,4966 -95857,O=C(c1cc2c(F)cccc2s1)N1CCCC1,0,0.15725069,21791 -95862,COc1ccc(N=Cc2oc3ccc4ccccc4c3c2O)cc1,0,0.8328837,515 -95864,Cc1ccc(SCc2cc(=O)n(C)[nH]2)cc1,0,0.31246758,12272 -95867,Cc1nc(CSc2ccccc2)cc(=O)[nH]1,0,0.23578855,16269 -95869,CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1,1,0.17532274,20364 -95873,Cc1nc(SCc2ccccc2)nc2c1CCC2,0,0.38714728,9335 -95890,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC1CCCCC1,0,0.17592382,20318 -95908,O=c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccncc2)[nH]1,0,0.43796924,7694 -95916,Cc1ccc(N=N/C(=C\O)C(=O)c2ccc(Cl)cc2)cc1,0,0.7297716,1768 -95917,O=C(NCCS(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,0,0.24313213,15781 -95923,COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC2(C)C)cc(OC)c1,0,0.25754967,14934 -95925,O=C(Nc1ccc2ccccc2c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.25846234,14879 -95932,Cc1ccc(Oc2ncccc2C(=O)NC2CCSC2=O)cc1,0,0.21692507,17435 -95942,Cc1noc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c12,0,0.31513682,12155 -95946,CC1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)C1CC1,0,0.37575734,9748 -95950,CC1(C)OC(=O)C(=CSc2ccc(C(C)(C)C)cc2)C(=O)O1,0,0.6454781,3110 -95951,O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCC2)Nc1ccc(F)cc1,0,0.24062687,15947 -95952,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCCC1,0,0.15621723,21878 -95970,Cc1cc(Cl)ccc1NC(=O)Cn1cncn1,0,0.1755235,20347 -95980,Cc1[nH]c(=O)[nH]c(=O)c1N1CCOCC1,0,0.12130203,24571 -95982,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12,0,0.6523712,2982 -95983,CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1,0,0.8226726,625 -95984,CCOC(=O)c1cc(C#N)c(N2CCOCC2)nc1-c1ccccc1,0,0.58669996,4254 -95985,O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccncc2)n1)c1ccccc1,0,0.61943245,3609 -95987,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)Cc3ccccc3)C1(O)CCC2C1=CC(=O)OC1,0,0.43645683,7733 -95996,c1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.40677607,8657 -96000,O=Cc1ccc(OCc2nnsc2Cl)cc1,0,0.16230017,21410 -96014,Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1,0,0.371184,9917 -96015,Fc1ccc(N2Cc3ccsc3C=N2)cc1,0,0.27209228,14127 -96032,O=c1cc(-c2c(O)c3ccccc3n(Cc3ccccc3)c2=O)[nH][nH]1,0,0.7210893,1883 -96045,O=C(NCC1CCCO1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.1490124,22422 -96046,CN1CCN(c2ccc(NC(=O)CN3CCOCC3)cc2F)CC1,0,0.14362027,22880 -96050,Cc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)nn(C)c2n1,0,0.33169222,11401 -96057,O=C(CN1CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.1982124,18712 -96063,O=C1CC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,0,0.43363208,7812 -96064,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1,0,0.2692229,14290 -96066,O=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O,0,0.16993672,20792 -96067,COCCCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=N,0,0.421037,8189 -96074,O=C(NC1CC1)c1ccc(-n2cccc2)cc1,0,0.20311101,18383 -96084,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.14600731,22678 -96086,O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.3433597,10942 -96100,COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC,0,0.63715565,3250 -96105,CN(C)/C=C1/Oc2c(ccc3ccccc23)C1=O,0,0.58070993,4375 -96106,Nc1cccn2c(-c3ccc(Cl)cc3)cnc12,0,0.48973808,6411 -96109,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.3341804,11317 -96117,COc1ccccc1/C=C1\SC(=S)N(N2C(=O)CCCC2=O)C1=O,0,0.71547705,1987 -96118,CN(NC(=O)c1ccco1)c1nc2ccccc2nc1C(F)(F)F,0,0.62096643,3580 -96124,CN(C)c1nc(N(C)C)n(C(=O)c2cccs2)n1,0,0.18187797,19895 -96128,CSc1nnc(C)c(/C=C/NOCc2cccc(F)c2)n1,0,0.56522393,4689 -96139,c1cn(-c2ccc(-c3ccnc4ncnn34)cc2)cn1,0,0.1027548,25972 -96154,Cc1ccc(OCCNC(=O)/C=C/c2ccco2)cc1C,0,0.25667974,14980 -96167,O=C1CS(=O)CN1c1ccc(Oc2ccccc2)cc1,0,0.28534383,13469 -96168,S=c1cnc2ccccc2[nH]1,0,0.2744081,14016 -96170,COc1ccc(N2CS(=O)CC2=O)cc1,0,0.2023585,18433 -96174,Cc1cc(C(=O)CS(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C,0,0.35186514,10624 -96184,O=C(NCCCn1ccnc1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.17514038,20382 -96197,COCc1cc(S(=O)c2ccc(Cl)cc2)nc(C)n1,1,0.34202865,10987 -96223,CC(C)CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.17234491,20624 -96229,O=[N+]([O-])c1ccc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1,0,0.68716383,2422 -96247,c1ccc(Oc2ccc(-c3ccnc4ncnn34)cc2)cc1,0,0.27065718,14208 -96254,Cc1cc(=O)oc2c3c(ccc12)OC/C3=N/N,0,0.45468742,7250 -96281,Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1cnc(Cl)s1,1,0.3475706,10780 -96283,Fc1ccc(OCCOCCOc2cccc3[nH]ccc23)cc1,0,0.49812227,6232 -96289,O=C(CCn1c(=S)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,0,0.24978974,15394 -96301,S=c1[nH]nc(/C=C/c2ccccc2)o1,0,0.69158155,2334 -96307,O=C(CCn1c(=S)oc2ccccc21)NCCC1=CCCCC1,0,0.12603672,24202 -96313,c1ccc(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cc1,0,0.2599229,14804 -96316,O=C(Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccccc1,0,0.33511254,11274 -96326,c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1,0,0.2479944,15494 -96331,O=C(NCc1ccncc1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.11136282,25331 -96359,O=c1cc(CSc2ccccc2)nc(-c2ccncc2)[nH]1,0,0.43610764,7746 -96362,O=C(O)C(CC1CCCCC1)N1CCS(=O)(=O)CC1,0,0.16988423,20801 -96365,Cc1ccc(-n2cc(C(=O)c3ccc(N4CCN(C)CC4)cc3)nn2)cc1Cl,1,0.44096372,7619 -96371,CCNC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.23258996,16450 -96376,CN(C)/C=C1\SC(=S)N(N2C(=O)C3C4C=CC(C4)C3C2=O)C1=O,0,0.5165137,5774 -96389,CCCNc1ncnc2onc(C)c12,0,0.23994742,15987 -96396,O=C1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.25565928,15038 -96402,c1coc(-c2ccnc3nc(-n4cccc4)nn23)c1,0,0.10372967,25907 -96411,COCc1cc(SC2CCCCC2)nc(C)n1,0,0.29054776,13219 -96420,O=C(NC(=S)Nc1ccc2cn[nH]c2c1)c1ccccc1,0,0.21641707,17466 -96421,O=C(c1ccc(-n2cccc2)cc1)N1CCCCC1,0,0.115823455,24990 -96425,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.33692938,11202 -96429,O=c1[nH]cc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]1,0,0.40443578,8724 -96435,O=C(NCCCn1ccnc1)c1cc2c(ccc3ccccc32)o1,0,0.40101385,8830 -96439,N#Cc1cnc(NOCc2ccc(Cl)cc2)nc1,0,0.25875455,14863 -96442,O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1,0,0.25969163,14818 -96450,CS(=O)(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1,0,0.4788103,6658 -96459,S=c1[nH]ccn1-c1cc(OCc2ccccc2)c(Cl)cc1Cl,0,0.724138,1843 -96464,Cn1nc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C(F)(F)F,0,0.4133993,8424 -96466,CN(C)/C=C1\Oc2ccc3ccccc3c2C1=O,0,0.687425,2414 -96467,O=C(/C(=C/O)N=Nc1ccccc1)c1cccs1,0,0.5127671,5877 -96493,O=C(Nc1ccc(F)cc1F)c1csc(-c2cccs2)n1,0,0.54977834,5021 -96515,Cn1nc(C(F)(F)F)cc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.40834072,8605 -96530,Cc1c(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)c(=O)n(-c2ccccc2)n1C,0,0.10268677,25977 -96536,O=C(Nc1ccccc1)Nc1snnc1C(=O)Nc1cccc(O)c1,0,0.480403,6623 -96540,O=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O,0,0.17348051,20525 -96542,CCOC(=O)C1CSC2(CCC(c3ccccc3)CC2)N1,0,0.19124112,19206 -96562,O=[N+]([O-])C(C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1,0,0.14059944,23113 -96568,COc1ccc(CN2CCn3nc(C(=O)NC4CC4)cc3C2=O)cc1,0,0.14496271,22763 -96569,C=CCn1nc(-c2ccccc2)c2c(C)onc2c1=O,0,0.36216,10222 -96577,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,0,0.27034146,14226 -96579,CN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1,0,0.09768053,26375 -96583,Cn1ccc(-c2cc(C(=O)O)c3ccccc3n2)n1,0,0.24056336,15951 -96591,c1ccc(CCCNCC2COc3ccccc3O2)cc1,0,0.32389534,11742 -96592,O=C(c1snnc1-c1ccccc1)N1CCOCC1,1,0.06402433,28355 -96606,COC(=O)c1sc2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc2c1O,0,0.45811135,7171 -96613,Cc1cc(C)[n+](C)n1CC(O)Cn1c2ccccc2c2ccccc21,0,0.73832834,1617 -96617,Cn1nnc(NC(=O)c2cccs2)n1,0,0.115196586,25031 -96618,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccnc2)cc1,0,0.09069775,26848 -96638,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1,0,0.2777644,13843 -96644,Cc1nn(CC2CC2)c(=O)n1-c1ccc(Oc2ccccc2)cc1,0,0.28217834,13622 -96653,FC(F)(F)c1nnc2ccc(NCc3ccccc3)nn12,0,0.18575035,19616 -96662,O=C1CN(O)C=C2N=c3ccccc3=C2N1c1ccc([N+](=O)[O-])cc1,0,0.40622216,8678 -96663,COc1ccc(CN2C(=O)CCC(C(=O)O)C2c2ccccc2)cc1,0,0.270291,14229 -96669,Cc1nc(N2CCOCC2)nc2c1CCC2,0,0.24640924,15584 -96678,CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O,0,0.21265097,17712 -96681,CCOC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1,0,0.27607515,13937 -96685,O=C(Nc1ccncc1)Nc1ccncc1,0,0.19188772,19155 -96688,CC(=O)Nc1ccc(Sc2ccccc2C(=O)N2CCCC2)cn1,0,0.0822461,27388 -96690,C(=Nc1cccc2c(N=Cc3ccco3)cccc12)c1ccco1,0,0.834384,501 -96691,CC(C)CC(C(=O)N1CCOCC1)N1Cc2ccccc2C1=O,0,0.047168434,28909 -96710,O=c1oc2ccccc2c(N2CCC(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.49625647,6273 -96717,COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccco3)n2)cc1,0,0.079776205,27561 -96719,c1ccc(CCn2nnnc2C(c2cccnc2)N2CCOCC2)cc1,0,0.11511974,25035 -96724,Cc1cc2c(OCC(O)CN3CCCC3)cccc2[nH]1,0,0.19578494,18884 -96741,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCc1ccco1,0,0.22812434,16737 -96742,Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.36382645,10158 -96747,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1cccs1,0,0.10694675,25671 -96754,COC(=O)c1nnn(-c2ccsc2C(=O)OC)c1C(=O)OC,0,0.16443221,21256 -96765,O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccccc2)CC1,0,0.32691136,11610 -96768,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c23)cc1,0,0.55787796,4865 -96773,COc1ccc(-c2csc(-n3ncc(-c4ccccn4)c3N)n2)cc1,0,0.7690236,1210 -96774,NC(=O)c1nn(-c2ccc(Oc3ccccc3)cc2)c(=O)cc1O,0,0.6672884,2747 -96778,CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1,0,0.37990597,9577 -96788,O=C(c1cn(-c2ccc(Cl)c(Cl)c2)nn1)C1CC1,0,0.2639906,14575 -96792,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)N2CC(C)CC(C)C2)c1,0,0.14697509,22595 -96800,O=S(=O)(Nn1cnnc1)c1ccc2ccccc2c1,0,0.25156716,15292 -96815,O=C(Nc1ccc2c(c1)C(=O)OC2)Nc1cccc2ccccc12,0,0.2900163,13240 -96819,COc1cccc(C(=O)NNC(=O)Cc2csc(N)n2)c1,0,0.08122418,27457 -96821,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,0,0.19290696,19078 -96826,COc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1,0,0.8137527,710 -96854,O=C(CSc1ccccn1)N/N=C/c1c[nH]c2ccccc12,0,0.4056477,8696 -96857,O=C(OCc1ccccc1)N1CCCC1/C=C/CN1CCOCC1,0,0.22647542,16845 -96862,Cc1c(C)n(CCc2c[nH]c3ccccc23)ccc1=O,0,0.3517126,10627 -96871,Clc1ncc(Cn2cccn2)s1,0,0.29921713,12834 -96876,Cc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1,0,0.68407214,2476 -96877,O=[N+]([O-])c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.5419469,5195 -96883,Cn1ccnc1Sc1cc(NCCCO)c([N+](=O)[O-])c2nonc12,1,0.3782106,9635 -96887,O=C1CCC(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.25683197,14970 -96890,NC1=NC(=O)CC(C(=O)Nc2cccc3ccccc23)S1,0,0.18137394,19933 -96893,O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2)c1cccnc1,0,0.20991725,17881 -96895,Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1,1,0.5173642,5754 -96898,NC1=NC(=O)C2(COC(c3cccnc3)OC2)S1,0,0.17397511,20486 -96906,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)c2ccccc2)cc1,0,0.08115471,27466 -96928,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.4085442,8596 -96929,O=C(O)CCCc1c(-[n+]2ccccc2)[nH]c2ccccc12,0,0.19059101,19252 -96930,O=C(CN1CCN(C2CCCCC2)CC1)Nc1cccc2ccccc12,0,0.16807894,20934 -96931,O=C(CN1CCCC1)Nc1ccc2c(c1)CCC2,0,0.22746137,16784 -96942,Clc1ccc(-n2cc(COCc3ccccc3)nn2)cc1,0,0.39266098,9121 -96952,O=c1c2cccnc2n(-c2ccccc2)n1Cc1c(Cl)cccc1Cl,0,0.42206705,8159 -96958,O=C(c1ccco1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.18857461,19406 -96959,O=C(c1ccccc1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.45334363,7281 -96964,O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1,1,0.7322329,1719 -96973,O=C(CN(C(=O)C1CSC(=O)C1)c1cccc(F)c1)NC1CCCC1,0,0.13447845,23600 -96974,OC1(c2ccccc2)c2ccccc2-c2ncccc21,0,0.54762423,5068 -96981,Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1,0,0.30712435,12483 -96983,COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1OC,0,0.19499329,18937 -96990,Nc1nc2ccccc2n1C(=O)c1cccs1,0,0.43449917,7789 -96992,O=C(CNCc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16342553,21328 -96997,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1,0,0.67941964,2543 -97014,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCc1ccco1,0,0.27258304,14106 -97016,NC1=NC(=O)C2(COC(c3ccncc3)OC2)S1,0,0.15247013,22160 -97018,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1,0,0.27402404,14033 -97027,CC(C)Oc1ccc(Cc2cnc(=S)[nH]c2N)cc1,0,0.41248915,8457 -97028,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1,0,0.11401178,25120 -97036,CCOC(=O)c1c(CNc2ccncc2)n(C)c2cc(Br)c(O)cc12,0,0.60992604,3786 -97044,O=C(NCCCNC(=O)c1cncc(O)c1)c1cncc(O)c1,0,0.19396076,19002 -97045,O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1,0,0.26751748,14397 -97050,S=C1NCCNC(=S)NCCOCCN1,0,0.21106742,17804 -97051,c1ccc2c(CCNC3CCCCC3)c[nH]c2c1,0,0.22990434,16617 -97052,O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccs1,0,0.59962374,4000 -97059,COc1ccc(C2CC2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1,0,0.39619645,9000 -97060,COc1ccc(C2CC2C(=O)c2ccccn2)cc1,0,0.24920928,15418 -97062,COCC(C)n1c(=O)sc2ccccc2c1=O,0,0.26193446,14695 -97079,O=C(NCCCN1CCOCC1)C(C(=O)NCCCN1CCOCC1)c1ncc(C(F)(F)F)cc1Cl,0,0.13810015,23312 -97093,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.5330504,5395 -97094,CN(c1nc(-c2ccc(Br)cc2)cs1)C1CCS(=O)(=O)C1,0,0.319016,11972 -97098,S=C1NNC2(CC3CC2C2CCCC32)NN1,0,0.30035487,12781 -97100,O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.41656983,8334 -97103,COc1ccc(CS(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.3254508,11672 -97106,O=c1cccc2n1CC1CC2CN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1,0,0.28490472,13486 -97113,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C2CC2)c1S(C)(=O)=O,0,0.23231578,16471 -97115,O=C(Nc1cc2c(=O)n(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O)c1ccccc1,1,0.6460465,3096 -97116,COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1,0,0.6728634,2651 -97118,Cc1c(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=O)c(=O)n(-c2ccccc2)n1C,0,0.09207269,26755 -97119,COc1ccc(C2CC2/C(=N/O)c2ccccc2)cc1,0,0.35371718,10553 -97121,Cc1cc2c(OCC(O)CNC3CCCCC3)cccc2[nH]1,0,0.2344444,16343 -97126,Cc1cc2c(OCC(O)CN3CCCCC3)cccc2[nH]1,0,0.1834536,19771 -97137,Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12,0,0.3937582,9083 -97140,COC(=O)C1=C(C)NC(=S)NC1c1ccco1,0,0.25143108,15299 -97141,FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,0,0.15519448,21960 -97143,O=S(Cc1ccc(Cl)cc1)c1ncc(CO)n1Cc1ccccc1,0,0.5895903,4194 -97155,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1,0,0.49563062,6285 -97166,O=C(NCc1ccc(Cl)cc1)c1ccc(-n2cccn2)nc1,0,0.087987795,27021 -97167,CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1,0,0.06922932,28111 -97178,c1cncc(CN=C2Nc3ccccc3CS2)c1,0,0.2774821,13862 -97195,N#CC1=C(N)Oc2nc[nH]c(=O)c2C1c1cccs1,0,0.30043668,12777 -97207,O=C(C1CCC(=O)N1Cc1cccs1)N1CCOCC1,0,0.064623825,28334 -97212,CC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C2CCCCC2)c1,0,0.080568925,27506 -97217,O=C1CNC(=O)/C(=C/c2ccco2)N1,0,0.2344526,16342 -97227,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.08013851,27540 -97228,O=c1[nH]cc(NCCc2ccccc2)c(=O)[nH]1,0,0.14753407,22545 -97236,CN1OC(Cn2cc(C#N)c(=O)n(C)c2=O)CC1c1ccccc1,0,0.17512518,20383 -97246,CCn1c(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n[nH]c1=S,0,0.2738846,14039 -97258,O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1,1,0.7520359,1428 -97262,O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F,0,0.59546685,4078 -97269,O=C(Nc1ccc(F)cc1)c1ccc(Cn2cnnn2)cc1,0,0.41411003,8403 -97274,C/C(=N\NC(=O)c1cccnc1)c1nnn(-c2nonc2N)c1C,0,0.21982555,17241 -97277,COc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.2959471,12976 -97279,Fc1ccc(N2CCN(Cc3ccccn3)CC2)cc1,0,0.204402,18304 -97291,CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C,0,0.59515744,4083 -97292,O=C1CC2c3ccccc3CCN2C(=O)C1/C=N/OCc1ccc(C(F)(F)F)cc1,0,0.32515776,11684 -97293,CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1,0,0.36324373,10184 -97297,Nc1nc(CSc2ncn[nH]2)nc(Nc2ccc(F)cc2)n1,0,0.5164162,5780 -97301,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.20363364,18355 -97308,CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1=O,0,0.16395809,21297 -97327,Cc1cc(=O)n2[nH]c(-c3sccc3-n3c(C)ccc3C)cc2n1,0,0.54266196,5180 -97346,O=C(Cc1cccs1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.3874867,9326 -97349,CCCC(=O)N/N=C1\CS(=O)(=O)N(C)c2ccsc21,0,0.1952457,18922 -97367,CCC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)nc1,0,0.23995939,15985 -97369,c1ccc(CCCCNCC2COc3ccccc3O2)cc1,0,0.3726374,9872 -97370,O=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCOCC1,0,0.4081767,8615 -97373,CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C=O)CC1,0,0.11764848,24836 -97374,CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccc2)CC1,0,0.15607055,21891 -97387,CSc1nsc(N/N=C/c2ccc3c(c2)OCO3)c1C#N,0,0.6001577,3991 -97390,CCOc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1,0,0.32919315,11509 -97393,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1,0,0.42935288,7950 -97397,O=C1C(=O)c2ccccc2C([O-])=C1[n+]1ccccc1,0,0.41374725,8415 -97408,CC(CCc1ccccc1)NCC(O)COc1ccccc1,0,0.2770613,13886 -97409,O=C(CNCc1ccco1)Nc1ccc(Oc2ccccc2)cc1,0,0.37636203,9717 -97415,COc1cccc(C(=O)NNC2OC(CO)C(O)C2O)c1,0,0.14768697,22530 -97416,O=C(Nc1ccc(F)cc1)C1CC(=O)n2cnnc2N1,0,0.13381846,23645 -97436,O=C(Cn1cncn1)NCCCc1ccccc1,0,0.097972,26352 -97438,S=c1[nH]nc(-c2ccc3ncccc3c2)n1-c1ccc2c(c1)OCCO2,0,0.54849726,5050 -97439,CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1,1,0.67653817,2589 -97444,CCOC(=O)c1cc(C(=O)OCC)c(=O)n(NC(=O)c2cccnc2)c1N,0,0.19690344,18806 -97446,COc1ccc(NC(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.41105872,8504 -97455,N#CCN1C(=O)C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.12606174,24201 -97468,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1,0,0.18933879,19349 -97469,O=C1CCCCC1C(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1,0,0.19291985,19076 -97474,CNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1,0,0.5244867,5589 -97476,Cn1c(Cl)c(/C=N/OC(=O)C2CC2)c2ccccc21,0,0.41659927,8332 -97480,Cc1ccc(C(=O)n2nc(-n3cccc3)c3c(C)cc(C)nc32)cc1,0,0.5762485,4472 -97482,O=C(O/N=C1\CCCc2ccccc21)C1CC1,0,0.21951543,17267 -97483,O=C(NCc1cccnc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.14372163,22868 -97485,CCCSc1nc2cc(OC)c(OC)cc2c(=N)n1CCCN1CCOCC1,0,0.55074185,5000 -97486,Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(C(=O)NCc2ccccn2)c1,0,0.51415426,5850 -97487,O=C(Nc1ccc(N2CCOCC2)nc1)c1cccs1,0,0.20729627,18083 -97500,CC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.2944003,13037 -97509,O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1,0,0.28278452,13588 -97512,O=C1N/C(=N/O)S/C1=C\c1ccccc1-n1cccn1,0,0.68392026,2479 -97519,O=C(O)c1cc(C(=O)C2CC2)c[nH]1,0,0.08778393,27038 -97521,CSc1nnc(C(C)c2ncc(C(F)(F)F)cc2Cl)n1C,0,0.36938176,9981 -97523,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)NCc1ccco1,0,0.10896886,25535 -97538,COc1ccc(-c2onc3cc(C(F)(F)F)cnc23)cc1,0,0.51691383,5764 -97546,C=CCNc1nc(S(=O)Cc2ccc(C)cc2)nc2c1CCCC2,0,0.54941654,5035 -97557,Cc1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1,0,0.5894322,4197 -97578,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccnc3)C2=O)cc1,0,0.48235473,6574 -97587,O=C(NC1CCCC1)C(c1ccncc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.056315977,28654 -97597,COc1ccc(Cl)c2c1[nH]c1nc(SCc3cccnc3)nnc12,0,0.6318523,3357 -97603,CC1(C)CC(=O)C2=C(C1)OC1OC(=O)CC21C,0,0.1339141,23637 -97606,Cc1cc2nc(CSc3ccccc3)cc(=O)n2[nH]1,0,0.326574,11622 -97613,Cc1ccc2nc(-c3ccccc3)c(CN3CCSCC3)n2c1,0,0.61269546,3739 -97615,c1ccc(CN=C2Nc3ccccc3CS2)nc1,0,0.28896156,13295 -97622,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)n[nH]c1=S,0,0.21174704,17772 -97624,Clc1ccc(-c2cccs2)nn1,0,0.29673585,12938 -97626,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,0,0.5267937,5532 -97628,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n(C)c1=O,0,0.1036024,25914 -97638,CCn1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1=S,0,0.29383424,13070 -97642,Nc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.7087724,2079 -97650,Cc1c(C(N)=O)sc2ncn(CCOc3ccccc3)c(=O)c12,0,0.29886296,12846 -97651,S=c1[nH]nc(C2CCCCC2)o1,0,0.20295358,18389 -97656,N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1,0,0.060640387,28501 -97659,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(NC(=O)c2ccccn2)cc1,0,0.36328146,10180 -97672,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CCCCCC1,1,0.43540862,7762 -97673,COc1ccc(NC(=O)c2c(N)no[n+]2[O-])c(OC)c1,0,0.27553767,13960 -97679,N#Cc1ncn(-c2ccc(Oc3ccccc3)cc2)c1N,0,0.51921886,5700 -97686,O=C(c1ccccc1)N1CCSc2sccc2C1=O,0,0.14867446,22454 -97695,CN(C)/C=N/c1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1,1,0.68049264,2527 -97700,CC1CN(Cc2cnc(Cl)s2)CC(C)O1,0,0.24253021,15824 -97709,Cc1nc(-c2nc(-c3c(C(=O)NN)noc3C)cs2)cs1,0,0.48900518,6428 -97714,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(CN2CCOCC2)CC1,0,0.25504342,15065 -97725,CC1(C)OCC(COC(=O)Nc2cccnc2)([N+](=O)[O-])CO1,0,0.20051673,18564 -97727,O=C(Nc1ccnc(-c2ccncc2)n1)c1cccs1,1,0.2419022,15866 -97732,Cc1cc(-c2ccc3ccccc3c2)n2ncnc2n1,0,0.6345545,3296 -97733,O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,1,0.21140197,17789 -97734,O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.19924477,18646 -97735,COCCCn1c(SCCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N,1,0.6480545,3055 -97736,O=C(/C=C/c1ccc(OCCCF)cc1)Nc1ccnc(-c2cccnc2)n1,0,0.7175034,1956 -97741,Cc1cccc(Cn2nc(-n3cccc3)c3c(C)cc(C)nc32)c1,0,0.62701106,3461 -97743,Clc1ccc(COc2ccccc2-c2ccnc3ncnn23)cc1,0,0.39855954,8922 -97749,CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1,1,0.6286226,3422 -97755,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)NC1=O,0,0.24072352,15939 -97756,Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc3c(c2)OCCO3)n1,0,0.35144812,10641 -97772,Nc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O,0,0.7291259,1773 -97775,O=C(N/N=C/c1ccco1)c1ccn[nH]1,0,0.2108332,17823 -97778,Cc1cc(C)n(-c2c(C)[nH]c3ccccc23)n1,0,0.37352225,9834 -97789,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)Nc3cccnc3)cs2)n1,0,0.38424438,9433 -97790,COc1ccc(OC)c(NC(=O)c2ccc(-c3cccs3)cc2)c1,0,0.69386137,2305 -97791,O=C1C=C(O)C(n2cncn2)C(c2ccc3c(c2)OCO3)C1,0,0.14775556,22522 -97796,S=c1nccc(-c2cccs2)[nH]1,0,0.29759684,12908 -97797,COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC,0,0.40249178,8777 -97799,CCOc1ncccc1C(=O)N=C1SCCN1C(=O)c1cccnc1OCC,0,0.28637004,13413 -97802,O=c1ccn(CCc2c[nH]c3ccccc23)c2c1CCCC2,0,0.405824,8688 -97815,CC1(C)CN(c2cccc(-c3ccnc4ncnn34)c2)C1=O,0,0.1910983,19211 -97816,Cc1nonc1-c1csc(N)n1,0,0.18279555,19820 -97818,O=C(Nc1ccncc1)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.16531073,21177 -97820,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.19602129,18863 -97822,Cc1cc2nccc(-c3cccnc3)n2n1,0,0.13751589,23348 -97823,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCc1ccccn1,0,0.12412089,24358 -97834,CC1CN(c2nnc(NC(=O)c3ccccc3)s2)CC(C)O1,0,0.17727369,20219 -97838,O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1,1,0.5360474,5331 -97839,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1Cc1ccc2c(c1)OCO2,0,0.5621177,4750 -97869,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,0,0.3866139,9360 -97886,O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CN2CCN(Cc3ccccc3)CC2)CC1,1,0.42375243,8113 -97903,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,0,0.27748588,13861 -97919,Nc1nc(N2CCCCC2)c(C=O)c(N2CCCCC2)n1,0,0.2990435,12841 -97926,CC[n+]1c(C)cc2c(sc3ccccc32)c1C,0,0.7774009,1134 -97940,Cc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.23751767,16148 -97949,COC(=O)c1nc2ccc(N3CCOCC3)cc2c(C)c1C(=O)OC,0,0.41231436,8465 -97952,CC(=O)Nc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1,0,0.65639323,2931 -97959,N#Cc1c(-c2ccco2)ccn(Cc2cccc(F)c2)c1=O,0,0.5569615,4887 -97963,O=C(NCCCN1CCOCC1)C1Cc2c(ccc3ccccc23)O1,0,0.19201894,19140 -97967,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCc1ccccc1,0,0.1576012,21761 -97972,CCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1,0,0.26222476,14678 -97974,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.32362095,11754 -97976,Cc1ccc(C(=O)NC2CCc3ccccc3C2=O)cc1,0,0.3145871,12176 -97978,O=C(Nc1ccc(-n2cccc2)cc1)C1CC1,0,0.2492751,15415 -97980,O=C(Cc1ccccc1)O/N=C1\CCCc2ccccc21,0,0.32075948,11899 -97996,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1,0,0.20671098,18138 -98000,COc1ccc(CCNC(=O)c2cn3ccc(C)cc3n2)cc1OC,0,0.34609032,10838 -98001,N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,1,0.60282165,3937 -98015,Cc1c(Cl)c(=O)n2c(=O)c(Cl)c(C)n12,0,0.5437643,5161 -98016,Fc1cccc(F)c1-n1c(CN2CCCC2)csc1=S,0,0.22288775,17051 -98017,c1cncc(CNc2ncn[nH]2)c1,0,0.16442773,21259 -98021,COc1ccc(/C=C2\SC(=S)N(N3C(=O)CCC3=O)C2=O)cc1O,0,0.5489688,5041 -98022,N#CC1CN(C(c2ccccc2)c2ccccc2)C1,0,0.44766077,7443 -98024,CN=C(NC(=O)Nc1c(C)cccc1C)NC(=O)Nc1c(C)cccc1C,0,0.44498444,7519 -98046,CCOC(=O)C1C(=O)N(O)CC1c1cccc(Oc2ccccc2)c1,0,0.12915003,23989 -98059,CCn1c(SC)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.21041371,17849 -98079,Cc1ccc([N+](=O)[O-])c2c1C(N1CCCCC1)C(C)(C)O2,0,0.33039284,11468 -98080,Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2,0,0.31678343,12078 -98110,O=S(=O)(c1ccccc1)n1cc(-c2ccccn2)c(N2CCOCC2)n1,0,0.23933652,16031 -98111,CN(C)c1nnnn1-c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,0,0.5664337,4656 -98132,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCCC1,0,0.14863329,22456 -98147,Cc1ccc(S(=O)(=O)c2c(CO)c(-c3ccccc3)nn2C)cc1,0,0.57124656,4576 -98152,Cc1ccc(CN2CCS(=O)(=O)CC2)o1,0,0.212535,17721 -98154,CN(C(=O)/C=C/c1cnc2ccccc2c1)C1CCCCC1,0,0.3705874,9938 -98160,Cc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1,0,0.48934874,6418 -98162,CN(C)c1nnnn1-c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.59137005,4161 -98175,CCCCOC1CC(c2ccc(OCc3ccc(OC)cc3)c(OC)c2)N(C)O1,0,0.47895426,6654 -98177,O=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1,0,0.33021882,11477 -98181,O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1,0,0.2116331,17777 -98182,COc1ccc(C2C3C(=O)N(N(C)c4ncc(C(F)(F)F)cc4Cl)C(=O)C3ON2C)cc1,0,0.25680342,14974 -98183,O=c1c(/C=N/OCc2ccc(Cl)cc2Cl)c[nH]n1-c1cccc(Cl)n1,0,0.7560341,1375 -98189,O=C(N/N=C\c1cccs1)c1ccccc1-n1cccc1,0,0.36116314,10269 -98191,O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1,0,0.59396964,4106 -98201,COC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1,0,0.263706,14595 -98203,CCOC(=O)c1cc(C#N)c(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O,0,0.41619357,8346 -98216,FC(F)(F)c1cccc(CN2CCC(c3cc(-c4cccs4)n[nH]3)CC2)c1,1,0.5997956,3998 -98217,Cc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1,0,0.39002994,9224 -98238,O=c1[nH][nH]cc1C=Nc1ccc(Oc2ccccc2)cc1,0,0.49890757,6215 -98254,CSc1nnc(-c2sccc2-n2cccc2)o1,0,0.15602735,21898 -98255,Fc1cccc(F)c1-n1c(CN2CCOCC2)csc1=S,0,0.2025858,18416 -98264,CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2ONC3(C(=O)CC(C)(C)CC3=O)C2C1=O,0,0.11794422,24799 -98270,CN(C)c1nnnn1-c1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.59846497,4027 -98278,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cccs1,0,0.5089537,5973 -98280,Cc1c(CNC(=O)C2CC2)c(-n2cccc2)n(Cc2ccccc2)c1C,0,0.32454926,11723 -98284,O=C(Cc1ccccc1)c1c[nH]c(C(=O)NC2CCCC2)c1,0,0.17147037,20681 -98297,O=c1o[nH]c(-c2ccccc2)c1C=Nc1ccc(Cl)cc1,0,0.55325794,4948 -98300,COc1cc(/C=N/Nc2nc3ccccc3[nH]c2=O)ccc1O,0,0.7180484,1946 -98315,N#Cc1c(-c2ccccc2)nc(-c2ccncc2)[nH]c1=O,0,0.61875355,3621 -98318,COC(=O)C1(C(=O)OC)NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C21,0,0.19136289,19196 -98322,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)s1,0,0.23714232,16171 -98325,O=c1[nH]c(O)c(/C=C2/C=CC(c3cc(Cl)ccc3Cl)=N2)c(=O)[nH]1,0,0.7345603,1687 -98327,O=C(O)C1CSC(c2ccc3c(c2)OCO3)N1,0,0.11094881,25367 -98330,Nc1nc(SC23CC4CC(CC(C4)C2)C3)ns1,0,0.35260293,10596 -98337,Cc1ccc(OCc2nnc(NC(=O)c3cccnc3)s2)cc1,0,0.26785856,14371 -98341,Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1,0,0.40180674,8806 -98352,COc1cccc(NC(=O)c2sc(NC(=O)c3ccncc3)nc2C)c1,0,0.43184063,7870 -98355,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)C3CCCCC3)s2)cc1,0,0.35482642,10516 -98357,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccccc2s1,0,0.48624408,6497 -98363,O=c1cc2ncc(-c3[nH]ncc3[N+](=O)[O-])cn2[nH]1,0,0.22998518,16610 -98374,O=C(NCc1ccccn1)C(=O)N/N=C/c1ccccc1O,0,0.16521868,21189 -98394,CN1CCC2(CC1)NC(=O)c1ccccc1N2,0,0.23907821,16051 -98396,S=c1nc2ccccc2c2nc(-c3cccnc3)[nH]n12,0,0.57687825,4449 -98397,O=[N+]([O-])c1c(-c2cn[nH]c2)n[nH]c1-c1cn[nH]c1,0,0.39825562,8932 -98435,Cc1[nH]n2cnnc2c(=O)c1Br,0,0.10161365,26074 -98440,O=C(NCCCCCCNC(=O)c1cncc(O)c1)c1cncc(O)c1,0,0.37796837,9645 -98449,COc1ccc(N=C(c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)c(OC)c1,0,0.53912365,5261 -98451,CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.28554732,13454 -98458,O=C(O)c1cc(N2C(=O)CCC2=O)ccc1NCc1cccnc1,0,0.06175616,28448 -98459,Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1,0,0.28011146,13727 -98460,O=C(c1csc(Nc2cccc3ccccc23)n1)N1CCCC1,0,0.24533488,15657 -98461,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.13020535,23899 -98462,O=C(Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1)NCc1ccc(F)cc1,0,0.32285923,11795 -98465,Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccccn1,0,0.07435371,27854 -98467,Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccccc1NC(=O)c1ccccn1,1,0.4469725,7463 -98472,Cc1nc(N=Nc2ccc(O)cc2)n[nH]1,0,0.23593278,16262 -98481,O=C(NNS(=O)(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.13267732,23718 -98496,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCC1CCCO1,0,0.1534609,22067 -98510,NC1=NC(=O)/C(=C\c2ccco2)S1,0,0.48318946,6554 -98512,OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccc(F)cc2)CC1,0,0.33930257,11112 -98520,NC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)c2c(c3ccccc3oc2=O)O1,0,0.45612612,7220 -98533,Cn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O,0,0.051541533,28821 -98537,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)n1,1,0.49760658,6246 -98538,O=C(Nc1nnc(-c2cccnc2)s1)c1cccs1,0,0.34162965,11006 -98548,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2n1,0,0.48932567,6420 -98549,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1,0,0.30171186,12725 -98554,O=C(CN1CCN(Cc2ccccc2)CC1)NC(c1ccccc1)c1ccccc1,0,0.35604703,10478 -98555,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1cccs1)Nc1nccs1,0,0.07430549,27857 -98556,Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1,0,0.4609723,7083 -98559,O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1,0,0.3725065,9875 -98564,COCCNC(=O)c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1,0,0.2889552,13296 -98572,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc2c(c1)OCO2,0,0.23825707,16096 -98573,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.3035844,12643 -98576,COc1ccc(CCNC(=O)CCCCCn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1OC,0,0.048458204,28884 -98578,CC(C)CCNC(=O)Cc1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1,0,0.3885292,9282 -98587,CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1,0,0.8097367,744 -98594,Cn1c(=O)c2ncn(CC(=O)N/N=C/C=C/c3ccccc3)c2n(C)c1=O,0,0.23132421,16532 -98600,O=C(Nc1ccccc1)OC1CN=C(N[N+](=O)[O-])NC1,0,0.14198722,23023 -98602,O=C(NC1CCCCC1)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1,0,0.54433227,5145 -98604,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1,0,0.11679251,24912 -98617,N=c1c2cn[nH]c2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1,0,0.79511184,903 -98620,CS(=O)(=O)c1ccc2sc(NC(=O)c3cc4ccccc4o3)nc2c1,0,0.7544131,1401 -98625,C/C(C/C(C)=C1/SC(=S)NC1=O)=C1\SC(=S)NC1=O,0,0.28905532,13291 -98627,O=[N+]([O-])c1cc([N+](=O)[O-])c2n[nH]c(-c3ccccc3)c2c1,0,0.57667553,4453 -98632,COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccncc3)C2=O)cc1,0,0.13461354,23582 -98645,CCOc1cnc(C(=O)NNC(=O)c2ccccc2Br)o1,0,0.1648687,21214 -98650,Cc1nc(/C(N)=N/OC(=O)Cc2ccccc2)no1,0,0.19051354,19260 -98657,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1,0,0.6094734,3795 -98658,O=C(N=Nc1c(O)[nH]c(=O)[nH]c1=O)C1COc2cc3ccccc3cc2O1,0,0.22188953,17109 -98662,C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.3096234,12386 -98668,O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccccn2)CC1,0,0.5161698,5786 -98671,O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)o1)c1cccs1,0,0.12494346,24282 -98673,CCn1c(=O)cc(SCC(=O)NCCCN2CCC(C)CC2)c2ccccc21,0,0.2055339,18223 -98674,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc2c(c1)OCCO2,0,0.21251848,17724 -98679,CC[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2cc(C)ccc21,0,0.87457603,224 -98690,CCOC(=O)Cc1cnc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)s1,1,0.4843297,6527 -98695,O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.54508924,5128 -98709,O=C(CNC(=O)c1ccccc1)OC1CCCCC1,0,0.09161674,26782 -98710,CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCC2,0,0.11400491,25121 -98717,COc1ccc(CCNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)cc1OC,0,0.35861167,10372 -98718,O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2,0,0.30744612,12470 -98724,O=C1NC(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N1,1,0.4557639,7225 -98725,O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1,0,0.23155968,16516 -98728,C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1cccs1,0,0.18902688,19368 -98729,O=C(Nn1cc(C(=O)Nc2ccccc2F)c2ccccc2c1=O)c1cnccn1,0,0.22806439,16744 -98743,O=c1nc(N/N=C/c2ccccn2)cn[nH]1,0,0.29788077,12891 -98745,Cc1[nH]nc(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.08041933,27520 -98747,O=C(NC(=S)Nc1cccnc1Cl)c1ccco1,0,0.24845977,15465 -98748,O=c1c2nccnc2[nH]c(=S)n1Cc1ccccc1Cl,0,0.31068566,12343 -98751,O=C(O)c1cn(Cc2ccccc2Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.179903,20041 -98757,O=[N+]([O-])c1ccc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc1,0,0.90489674,92 -98764,O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)Nc1ccccc1,0,0.28981087,13253 -98778,Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1,1,0.6552183,2945 -98781,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.15478991,21981 -98785,Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23420018,16357 -98786,Cc1[nH]nc(SCC(=O)N2CCOCC2)c1[N+](=O)[O-],0,0.05302731,28770 -98788,O=c1[nH]c(CSc2ccccn2)nc2c1oc1ccccc12,0,0.42134678,8183 -98808,O=C1OCC=C1NNC(=O)c1cccnc1,0,0.16858234,20900 -98811,COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,0.80003875,848 -98822,COc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1-n1cnnn1,0,0.13174698,23788 -98833,COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12,0,0.6257858,3483 -98835,N#CCCN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21,0,0.25132513,15305 -98837,COc1ccc(-c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1,1,0.81321293,713 -98841,CS(=O)(=O)N1CCc2cc(S(=O)(=O)NCCNS(=O)(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)ccc21,0,0.23173012,16511 -98845,COC(=O)c1cc(=O)c2c(C)nc(C(Cl)(Cl)Cl)nc2[nH]1,0,0.35072505,10665 -98847,CC1CCCCC1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.20724888,18088 -98852,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCCOC)C1,0,0.08499706,27220 -98853,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(Br)cc2)c1=O,0,0.30044663,12776 -98854,O=C(NC1CCCC1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.24449874,15702 -98858,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1,0,0.72239864,1868 -98862,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccn1,0,0.13562521,23496 -98865,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.07867902,27622 -98872,CCOC(=O)c1c(/N=C/C2C(=O)NC(=O)NC2=O)sc2c1CCC2,0,0.14965273,22361 -98873,CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3ccccc23)C1,0,0.19823687,18708 -98886,CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCC3CCCO3)c2=O)CCC4)cc1,0,0.10901123,25531 -98891,O=C(CSc1ncccn1)N/N=C/c1ccc(OC2CSC2)cc1,0,0.28387251,13528 -98900,Nc1c(C(=O)NCc2ccco2)nnn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.20549692,18225 -98903,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)ccc3c2=O)cc1,0,0.47790667,6679 -98913,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCCCCC4)ccc13)CCCC2,0,0.20771939,18054 -98936,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21,0,0.15370998,22047 -98941,CN1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N,0,0.39162228,9159 -98950,Cc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.18943016,19345 -98952,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CC1NC(=O)NC1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09894714,26271 -98953,CN(CCO)c1cc(NCCCN2CCC(Cc3ccccc3)CC2)c2nonc2c1[N+](=O)[O-],0,0.41637984,8338 -98958,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1,0,0.2658535,14486 -98967,O=C1c2cccnc2C(=O)N1CNc1ccc(Cl)cc1,0,0.4800561,6628 -98978,COc1ccc(COC(=O)Nc2c(SC)nsc2SC)cc1,0,0.3697101,9967 -98979,N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2,0,0.12652789,24167 -98982,Cc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1,0,0.32948264,11493 -98988,COc1ccc(-c2cnnc(N/N=C/C=C/c3ccco3)n2)cc1,0,0.7624163,1287 -98994,CCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O,0,0.29969582,12819 -98997,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.09218762,26748 -99000,O=C1C=C(NNC(=O)c2ccncc2)CC(c2ccccc2)C1,0,0.083184235,27335 -99006,COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)SC2=Nc2ccccc2)cc1,0,0.45732662,7192 -99008,Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1,0,0.639243,3216 -99019,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1,0,0.20399968,18332 -99020,C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cccnc1,0,0.42705587,8029 -99035,COc1cc(/C=N/NC(=O)CCC(=O)NC2CCCCC2)ccc1C,0,0.1726082,20602 -99044,Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.5619637,4752 -99049,CCc1nnc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1,0,0.3407604,11044 -99059,O=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S,0,0.29398307,13059 -99067,COc1ccc(/C=C/C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.27267593,14100 -99069,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccc3ccccc3c12,0,0.81637746,680 -99070,O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1,1,0.74210054,1566 -99074,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccco1,0,0.12919962,23985 -99079,O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1,0,0.80497503,786 -99080,COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc(OC)c1OC,0,0.83220655,521 -99092,O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2c1sc(=S)n2-c1ccccc1,0,0.76524174,1263 -99097,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccco1,0,0.28989685,13246 -99100,O=C(O)CSc1c2c(nc3cc(C(=O)NCCN4CCOCC4)ccc13)CCC2,0,0.18762158,19468 -99101,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCC5CCCO5)cc4)c(=S)[nH]c3c2c1,0,0.60585815,3863 -99102,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccccn1,0,0.56092566,4790 -99104,Cc1csc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)n1,0,0.30022785,12792 -99108,O=c1c(=Nc2ccccc2O)c(=O)c2ccccc12,0,0.38317508,9463 -99123,Cc1sc2ncn(CC(=O)NCC3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.108121894,25591 -99125,O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21,0,0.460596,7091 -99128,O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2)N1CCOCC1,0,0.44330513,7561 -99135,O=c1[nH]c(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1,0,0.805218,784 -99140,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCC2(CC1)OCCO2,0,0.08979351,26905 -99141,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NC1CCCC1,0,0.062396206,28421 -99144,COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCC(=O)O)cc1,0,0.06899836,28123 -99149,CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.08898419,26963 -99150,CC(=O)Nc1c(O)nc(SC/C=C/CSc2nc(O)c(NC(C)=O)c(=O)[nH]2)[nH]c1=O,0,0.42710835,8025 -99154,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc2ccccc2c1,0,0.47163522,6827 -99158,CC1(C)CC(=O)C(C=Nc2ccc(O)c(N=CC3=C(O)CC(C)(C)CC3=O)c2)=C(O)C1,0,0.741199,1575 -99159,Nc1cc(=O)[nH]c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,0,0.3816675,9512 -99160,CC(=O)Nc1ccc(N=Cc2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)cc1,1,0.67838734,2562 -99162,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1,0,0.13931237,23215 -99174,COc1ccc(-c2cc(C(=O)O)nc3ccc4ccccc4c23)cc1OC,0,0.74556935,1513 -99181,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCC1,0,0.061261594,28473 -99191,COc1ccc(/C=N/N=C2/CC(C)(C)Cc3n[nH]c(=O)cc32)cc1,0,0.32782936,11580 -99194,O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1,0,0.2756471,13955 -99208,COc1ccc(Cc2nnc(N=Nc3c(O)[nH]c4ccc(Br)cc34)[nH]c2=O)cc1,0,0.4948924,6302 -99209,N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.23916154,16045 -99212,O=c1[nH]ncc(N/N=C\c2cccs2)c1Cl,0,0.49523982,6293 -99213,O=c1[nH]ncc(N/N=C\c2ccncc2)c1Cl,0,0.35421938,10539 -99217,O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1,1,0.818805,655 -99218,O=C(O)CC1SC(N/N=C/c2ccc(Br)cc2)NC1=O,0,0.2950282,13016 -99223,O=c1[nH]c(=S)[nH]c2c1C(c1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)O2,0,0.43100613,7897 -99229,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1,0,0.18594964,19597 -99231,O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NS(=O)(=O)c2ccccc2)c1O,0,0.66035134,2861 -99233,COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N,0,0.8871559,162 -99236,Cc1nnc(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)s1,0,0.2015426,18480 -99238,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccco1)cn2C,0,0.19571172,18887 -99259,O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.3856088,9390 -99262,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccnc2)C(c2ccccc2)C1,0,0.20235103,18434 -99270,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc2ccccc12,0,0.32471922,11710 -99285,CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.08965469,26920 -99286,CC(=O)Nc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.13869731,23264 -99303,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21,0,0.10765203,25622 -99305,CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1nc(Cl)ncc1F,0,0.8002607,844 -99313,O=c1[nH]c(/C=C/c2cccnc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.6670721,2753 -99318,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccccc1,0,0.101050474,26116 -99322,COc1ccc(CNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1,0,0.27063334,14210 -99325,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12,0,0.12006495,24639 -99331,O=S1(=O)N=C(N=Nc2c(O)[nH]c3ccccc23)c2ccccc21,0,0.5602948,4806 -99348,CSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccnc1,0,0.5856965,4283 -99350,NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.19425724,18984 -99351,CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.25191462,15263 -99358,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(C(=O)O)cc1,0,0.52797717,5505 -99365,COc1ccc(N2CCN(CCNC(=O)c3ccc4c(c3)[nH]c(=S)n3c5ccccc5nc43)CC2)cc1,0,0.37791273,9649 -99375,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCc1ccco1,0,0.47049248,6855 -99378,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1,0,0.64312255,3157 -99380,CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.22864756,16704 -99381,COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=S)[nH]c2c1,0,0.26212722,14688 -99387,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1cccnc1,0,0.120876685,24597 -99400,COc1ccc(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1OC,0,0.32154617,11855 -99401,CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.3682029,10027 -99403,CN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1,0,0.47175044,6825 -99425,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,0,0.2279313,16758 -99442,CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1,1,0.5580558,4859 -99445,CCN(CC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2)c(=O)c2sccc21,0,0.11234504,25247 -99450,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.18636338,19565 -99459,Cc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.82438785,607 -99461,CCCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O,0,0.15803358,21723 -99477,O=C(CCc1c[nH]c2ccccc12)N=Nc1c(O)[nH]c2ccccc12,0,0.54165745,5199 -99479,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,0,0.38384783,9445 -99483,COc1ccc(CCNC(=O)c2c(N)no[n+]2[O-])cc1OC,0,0.20607999,18180 -99488,COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)cc1OC,0,0.07150876,28002 -99489,COc1ccc(N2CCN(C(=O)c3cccc4nc(C)oc34)CC2)cc1,0,0.39425752,9065 -99500,O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1,0,0.3751192,9777 -99503,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC2CCCCC2)c1C,0,0.1483987,22475 -99505,COc1cccc2c(=O)c3ccoc3n(C)c12,0,0.37524936,9768 -99523,O=C1c2ccccc2-n2c1nc1ccccc1c2=O,0,0.4358829,7752 -99543,O=C1CCCN2N=C(SCC(=O)Nc3nc4ccccc4s3)SC2=N1,0,0.3914655,9163 -99559,OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O,0,0.44563067,7502 -99564,NC(=O)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1,0,0.43153185,7884 -99565,O=C(CSc1nnc(NC(=O)c2ccco2)s1)NCc1ccc2c(c1)OCO2,0,0.18838003,19423 -99567,O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21,0,0.30383942,12634 -99577,O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NCc1ccco1,0,0.13925806,23220 -99593,Cn1c(NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O,0,0.32515493,11686 -99611,CN1CCCCC1c1ccc(-c2cccnc2)nc1,0,0.2012929,18501 -99612,c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1,0,0.7800315,1096 -99617,c1ccc2c3c([nH]c2c1)C1(CCCCC1)NCC3,0,0.28760284,13363 -99623,O=C(Oc1cc(=O)oc2ccccc12)c1ccccc1,1,0.35136196,10646 -99625,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.34764248,10778 -99626,Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)cc3)sc2c1,1,0.5279594,5506 -99628,O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1cccnc1,0,0.25665128,14982 -99643,Cn1cnc2c(NCc3ccco3)ncnc21,0,0.30910814,12400 -99644,NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)cc1,0,0.7338872,1696 -99648,Cc1cccn2cc(CCNC(=O)c3cccs3)nc12,0,0.1953002,18919 -99653,CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCc1cccc(C)c1)c1ccccc1,0,0.25765586,14930 -99661,C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,1,0.39637995,8991 -99668,COc1c2c(cc3c1OCO3)CC[N+](C)=C2,0,0.31584316,12120 -99677,CN1C2CCC1CC(=NO)C2,0,0.19098945,19217 -99678,NC(=O)c1nc(-c2ccco2)nc2c1[nH]c(=O)n2-c1ccc(Cl)c(Cl)c1,0,0.29411033,13052 -99683,O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.5891131,4208 -99686,O=C(Nc1cccc2c1C(=O)NC2=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.25536996,15045 -99688,CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.22069946,17180 -99689,O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.588702,4219 -99690,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1ccccn1,0,0.1623105,21406 -99693,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CC1,0,0.37354648,9832 -99698,NC(=O)c1nc(-c2cccs2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1,0,0.2938768,13068 -99706,O=C1CCCN2N=C(SCC(=O)Nc3nccs3)SC2=N1,0,0.17342196,20530 -99711,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1654316,21161 -99716,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)CC1,0,0.069585554,28099 -99721,CNC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCC2,0,0.3961678,9003 -99732,CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C,1,0.6855738,2448 -99733,O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)NC2=O,0,0.20675258,18131 -99741,Cc1nc(CCNS(=O)(=O)c2cccnc2)cs1,0,0.10500386,25809 -99768,O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1,0,0.2374124,16154 -99773,CC(c1c(O)c2ccccc2[nH]c1=O)C1(C)CCC(O)C(C)(C)O1,0,0.23811471,16105 -99775,COc1ccc2c(c1O)-c1ccccc1CCN(C)C2,0,0.39963388,8878 -99779,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1,0,0.31017455,12367 -99782,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc2c(c1)OCCO2,0,0.28379792,13532 -99787,NC(=O)NC(=O)CC1S/C(=N/N=C2/NC(=O)CS2)NC1=O,0,0.12401719,24365 -99798,Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(C3CC3)nc2n(C)c1=O,0,0.16535826,21170 -99804,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)no1,0,0.102552064,25990 -99810,Cn1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O,0,0.17269105,20597 -99834,O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)NNc2ccccc2)c1,0,0.640189,3201 -99839,Cc1ccc2c(c1)-c1[nH]c(=S)ncc1CS2,0,0.54340154,5166 -99840,FC(F)(F)c1ccc(Nc2nnnc3ccccc23)cc1,0,0.5322906,5413 -99841,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)NN)n1,0,0.14654,22629 -99872,O=C(NC(=S)Nc1cccc2[nH]ncc12)c1ccccc1,0,0.26328105,14623 -99889,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ncc23)cc1,0,0.3111101,12330 -99896,O=C(Nc1ccc(F)cc1F)c1cc(=O)n(-c2ccccc2)c(=O)[nH]1,0,0.2673454,14406 -99899,CC1=NC(C#N)=C(C#N)NC(C)(C)C1,0,0.23379655,16384 -99902,O=C1Nc2ccccc2OCc2c1cccc2[N+](=O)[O-],0,0.5762181,4473 -99908,O=C1NC(=S)S/C1=C/c1ccc(Oc2cnccn2)cc1,0,0.673512,2639 -99909,O=C1NC(=O)/C(=C\c2ccc(Oc3cnccn3)cc2)S1,0,0.65145445,2996 -99916,COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(C)c1=O,0,0.24908456,15425 -99925,C=CCSC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)CN12,0,0.39073777,9200 -99934,Cc1cccc(-n2cnc(C(=O)NNS(=O)(=O)c3ccc4ccccc4c3)c2)n1,0,0.42086843,8194 -99942,O=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1,0,0.34124807,11017 -99965,N#Cc1c(Cn2cncn2)nc(=O)n(-c2ccccc2)c1N,0,0.24412216,15721 -99968,N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O,0,0.1935063,19038 -99969,CCc1cc(=O)[nH]c(-n2[nH]c(-c3ccccc3)cc2=O)n1,0,0.29524595,13007 -99974,O=Nc1c2ccc[nH]c-2c2ccc([N+](=O)[O-])cc12,0,0.5261318,5546 -99987,CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1,0,0.69015944,2363 -99989,NC(N)=NC1=NC(=O)/C(=C/c2ccccc2-n2cccn2)S1,0,0.33480918,11288 -99990,Cc1ccc(C(=O)OCCn2cc(C#N)c(=O)[nH]c2=O)cc1,0,0.28686365,13395 -100000,O=C(NNC(=S)Nc1ccccc1)c1ccc2ncccc2c1,0,0.24810603,15486 -100006,O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)C1CC1,0,0.29256415,13132 -100012,Cc1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1,0,0.13279155,23710 -100015,O=C1NC(N2CCOCC2)=N/C1=C/c1ccc2c(c1)OCO2,0,0.3387624,11132 -100018,Cn1c(O)c(C=Nc2ccc(Br)cc2)sc1=O,0,0.5839523,4317 -100028,CC(=O)c1cc(C#N)c(NCc2cc(-c3ccccc3)no2)nc1C,0,0.538203,5285 -100040,COc1ccccc1N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,0,0.5764902,4462 -100042,NC(=O)c1ccsc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.17711917,20230 -100043,COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2,0,0.07896779,27600 -100044,Cc1[nH]c(=O)nc2c1CCC2,0,0.24796537,15499 -100045,CCc1nnc(NC(=O)Cc2c[nH]c3ccccc23)s1,0,0.25094986,15332 -100048,CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21,0,0.35773873,10413 -100059,O=C(NC1CCCCCC1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.08970049,26912 -100064,N#Cc1c(-c2c(Cl)cccc2Cl)noc1/C=C/Nc1ccc(C(=O)O)cc1,0,0.73138285,1739 -100065,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](C)[C@@H]1CCCO,0,0.10715601,25652 -100066,O=C1CCCCC1Sc1nnc(Nc2ccccc2)s1,0,0.2783074,13810 -100068,CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.09791368,26355 -100071,Cc1cc(NC(=O)CSc2nnc3ccccn23)no1,0,0.0918108,26772 -100072,O=C(N/N=C1\C/C(=N\NC(=O)c2ccncc2)c2ccccc21)c1ccncc1,0,0.33883795,11126 -100080,O=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(=S)s1,0,0.21247603,17728 -100113,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1,0,0.13057359,23865 -100118,O=C(CCC(=O)c1cccs1)NC1CCCCCC1,0,0.10687304,25675 -100119,Cc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1,1,0.2512283,15315 -100124,CN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2cccc(F)c2)CC1,0,0.7827255,1063 -100127,COc1ccc2c(CC(=O)Nc3ccc(N4CCOCC4)cc3)coc2c1,0,0.37610936,9732 -100146,O=C(N/N=C/c1ccco1)c1cccc(N2Cc3ccccc3C2)c1,0,0.5951411,4084 -100150,Cc1c(N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.18770842,19461 -100152,COC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1,0,0.22507149,16924 -100154,COC(=O)c1c(C)[nH]c(C(=O)C(C)[N+]23CCN(CC2)CC3)c1C,0,0.2032746,18375 -100163,CC1(c2ccc(O)cc2)NC(=O)N(c2ccccc2)N1,0,0.3555694,10494 -100166,Oc1oc(C=Nc2ccc(F)cc2F)c2ccccc12,0,0.6939027,2304 -100177,O=C(CSc1nnc(-c2ccco2)o1)N1CCN(c2ccccc2)CC1,0,0.08595562,27159 -100178,O=C1C2CC=CCC2C(=O)N1Nc1ccccc1,0,0.17365696,20506 -100183,CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCN(C)CC1)CCCC2,0,0.5001082,6190 -100185,Cc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1,0,0.28039354,13711 -100186,O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccccc1,0,0.35965976,10331 -100189,Cc1cc(C(=O)NC2=NCCS2)c2ccccc2n1,0,0.24587163,15616 -100200,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.2080172,18029 -100206,O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,1,0.6187276,3622 -100211,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.29556385,12993 -100216,O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1,0,0.3234255,11765 -100217,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.33266592,11370 -100226,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,0,0.20635983,18160 -100227,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.13532008,23530 -100255,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCN1C(=O)CSC1=O,0,0.06228763,28425 -100274,O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,0,0.53234875,5411 -100283,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21,1,0.92071706,45 -100285,CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NCCc2ccccc2)c1=O,0,0.062434904,28420 -100297,Nc1c(C(=O)O)cnc2nc(N3CCOCC3)nn12,0,0.058835756,28566 -100301,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCC1,0,0.10558796,25769 -100310,CC(NC(=O)COC(=O)C1CSC2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2,0,0.07155318,27996 -100311,S=C(NCc1ccco1)NC1CCCc2ccccc21,0,0.26965895,14268 -100312,CC(C)CCN1CCC(N)=NC1=O,0,0.13888286,23247 -100318,Cc1cc(C(=O)NNC2CC(=O)N(c3ccc4ccccc4c3)C2=O)c(C)o1,0,0.36602056,10090 -100320,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O,0,0.12003255,24642 -100327,O=C(c1ccc(F)cc1)C(Cc1ccccc1)N1CCCCC1,0,0.33203077,11387 -100328,COc1ccc(C2=NN(C(=O)CSc3nnc(C)c(=O)n3N)C(c3ccco3)C2)cc1,0,0.13757576,23345 -100330,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.6038068,3905 -100335,CC(Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1CCc2ccccc21,0,0.25680524,14973 -100342,N=c1sccn1CC(=O)Nc1ccccc1Sc1ccccc1,0,0.38704598,9340 -100350,CCN(C(=O)CN1CCN(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16281931,21371 -100363,Cn1ccnc1SCC(=O)c1ccc2ccccc2c1,0,0.28328195,13559 -100366,Cn1c(SC2CCCCC2=O)nnc1-c1ccccc1F,0,0.13154465,23805 -100367,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.122400105,24496 -100373,Cc1cnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,0,0.1277765,24083 -100374,CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,1,0.11971718,24663 -100387,O=c1c(-n2cncn2)c[nH]n1-c1cccc(Cl)n1,0,0.17384318,20497 -100388,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.108096175,25593 -100389,CCn1c(-c2ccccc2)c(C(=O)COC(=O)C2=NNC(=O)CC2)c2ccccc21,0,0.52555716,5560 -100391,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.27845362,13802 -100398,O=C(CSc1cccc2cccc(Cl)c12)NC1=NCCS1,0,0.28977203,13255 -100406,O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.4009049,8835 -100429,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1,1,0.23333575,16407 -100440,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O,0,0.15212917,22189 -100447,O=C(CN1C(=O)C2CC=CCC2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.16358748,21320 -100450,O=C(O)C1C2CCCCC2=C2CCCCC2C1C(=O)c1ccccc1,0,0.14823711,22482 -100461,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,1,0.4024479,8778 -100463,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.28795356,13343 -100468,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCC1CCCO1,0,0.3894197,9249 -100473,Cc1cccc(C)c1NC(=S)N1CCCN(C)CC1,0,0.10974618,25456 -100475,COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1,0,0.58987325,4190 -100477,CC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1,0,0.12811962,24061 -100482,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)C1CC1,0,0.44490334,7521 -100496,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCc2ccccc21,0,0.3192015,11964 -100497,O=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1,0,0.10241787,26005 -100508,S=c1[nH]nc(CN2CCCCC2)n1Cc1ccccc1,0,0.23745298,16151 -100516,Cc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1,0,0.07191982,27976 -100518,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.7792178,1108 -100523,CC(C)CC1NC(=O)N(CCCCN2C(=O)c3ccccc3C2=O)C1=O,0,0.29164827,13166 -100526,Cc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C,0,0.6612581,2848 -100531,O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1ccccn1,0,0.18614472,19583 -100538,O=C(N/N=C\c1ccc(Oc2ccccc2)cc1)c1csnn1,0,0.36298293,10194 -100542,CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)c1ccccc1,0,0.15766148,21756 -100545,CN1CCN(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,0,0.40830794,8608 -100546,O=C(Cc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.14003895,23165 -100552,O=C(O)Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21,0,0.64172244,3178 -100562,O=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1,0,0.16275465,21377 -100569,Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccco2)ncc1Cl,0,0.7309655,1750 -100572,O=C(COC(=O)C1=COCCO1)NC1CCCCCCC1,0,0.11139023,25326 -100577,O=C(N/N=C/c1ccccn1)c1ccc(N/N=C/c2ccccn2)cc1,0,0.5849908,4297 -100579,O=C(NC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc2ccccc12,0,0.31321606,12234 -100580,O=C(CSc1cccc[n+]1[O-])NCC1CCCCC1,0,0.2085765,17994 -100581,CC1=C(C(=O)N(C)C)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1,1,0.1689679,20870 -100586,O=C(Nc1ccccc1N1CCOCC1)c1ccc2nc[nH]c2c1,0,0.19921441,18649 -100600,CC(NC(=O)COc1ccccc1F)C1CC2CCC1C2,0,0.14733665,22562 -100602,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C(C)C)c1,0,0.6932084,2312 -100607,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.035096016,29144 -100608,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.065061525,28312 -100609,COCC(C)n1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C,0,0.3404494,11061 -100613,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCS(=O)(=O)C1,0,0.07653223,27737 -100617,CN(CC(=O)N1CCOCC1)C(=O)CSc1nc2ccccc2s1,0,0.038050458,29102 -100618,O=C(CN1CCNC(=O)C1)NCCc1ccc(Cl)cc1Cl,0,0.102529205,25994 -100619,Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)CCC4)nc2n1,0,0.25177753,15273 -100620,Cc1c(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.069771245,28087 -100628,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)C1C,0,0.058333334,28582 -100633,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1,0,0.206947,18120 -100637,Cc1occc1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.11045503,25396 -100641,COCCn1c(NC(=S)NC(=O)C2CC2)cc(=O)[nH]c1=O,0,0.08671896,27113 -100647,COc1ccccc1CN(C)CC(=O)NC1CCCc2ccccc21,0,0.22627412,16863 -100653,Cc1nc(NC(C)c2ccccc2)sc1C(=O)Nc1ccccc1,0,0.54777694,5065 -100655,CC(NC(=O)CN(C)Cc1cccs1)c1ccccc1,0,0.20460756,18293 -100657,Cn1nc(C(=O)NC2CCCc3ccccc32)ccc1=O,0,0.14734918,22558 -100665,CCNC(=O)NC(=O)COC(=O)C1CSC2(C)CCC(=O)N12,0,0.10688203,25673 -100678,[O-]/C(=C(\C(=S)Nc1ccccc1F)[n+]1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.62823087,3427 -100681,CC(C)CN(C(=O)CN1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12460103,24314 -100690,CC1CC1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1,0,0.098817274,26281 -100698,COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12,0,0.47895753,6653 -100707,Cc1cc(C)nc(NNC(=O)NC2CCCCC2)n1,0,0.12393797,24376 -100709,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1,0,0.41879514,8270 -100718,Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccccc2)ncc1Cl,0,0.71067107,2063 -100723,O=C(COC(=O)C(c1ccccc1)c1ccccc1)NCc1ccco1,0,0.16149366,21472 -100724,C/C(=N\NC(=O)C1COc2ccccc2O1)c1cc2ccccc2o1,0,0.47501785,6752 -100728,COc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC,0,0.07404392,27870 -100731,O=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2,0,0.1286323,24034 -100732,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NC1CCCC1,0,0.06731817,28205 -100733,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CCCC1,0,0.10662732,25695 -100736,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC1CC1,0,0.054291125,28721 -100737,COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(NC(=O)c2cccs2)c1OC,0,0.2337383,16391 -100738,Cc1cc(C)n2nc(SCc3nnc(-c4ccccc4Br)o3)nc2n1,0,0.43887258,7670 -100742,O=C(NCCN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.1659219,21127 -100745,COc1ccccc1OCC(=O)N/N=C1/C=C(C)CC1,0,0.3494962,10714 -100752,COc1ccc2ccccc2c1/C=N/NC(=S)NCCN1CCOCC1,0,0.32918245,11510 -100760,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCC(C)CC3)ccc12,0,0.08198368,27408 -100764,Cc1cc(C(=O)CN2C(=O)NC(CC(C)C)C2=O)c(C)n1-c1ccccc1F,0,0.31219658,12285 -100770,O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,0,0.14679761,22606 -100777,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCCN(C)CC1,0,0.07100114,28030 -100778,CCCC1CCC(=NNC(=S)NCCc2ccccc2)CC1,0,0.39164805,9158 -100793,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O,0,0.21202046,17757 -100806,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1,0,0.26706082,14426 -100810,CCn1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(=O)c2ccc(C)nc21,0,0.15694448,21815 -100812,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12,1,0.7810741,1082 -100824,CCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C,0,0.17876197,20116 -100833,Cn1c(N)c(C(=O)COC(=O)CC2CC3CCC2C3)c(=O)n(C)c1=O,0,0.07524174,27809 -100846,COc1ccc(OC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.3686566,10008 -100849,COc1ccc(-n2c(O)c(C=NCC(c3ccco3)N3CCCC3)c3ccccc3c2=O)cc1OC,0,0.57823014,4418 -100853,Cc1ccccc1NC(=S)/C(=C(\[O-])c1cc(C)n(Cc2ccccc2Cl)c1C)[n+]1ccccc1,0,0.7764479,1148 -100855,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.62790227,3435 -100858,CC(C)CC1NC(=O)N(CC(=O)NC2CCCc3ccccc32)C1=O,0,0.13455006,23590 -100860,Cc1ccnc2nc(C(=O)OCC(=O)NC(=O)NCc3ccco3)nn12,0,0.0682448,28154 -100863,CC(=O)Nc1ccc2c(CN3C(=O)NC(C)(c4ccc(C)cc4)C3=O)cc(=O)oc2c1,0,0.30064455,12769 -100871,Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)C3c2ccccn2)c1,0,0.51916957,5701 -100874,O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.444809,7523 -100878,Nc1nn2cc(-c3ccccc3)nc2c2ccccc12,0,0.7502757,1447 -100880,COc1ccc(-c2csc(C3=C(O)CN(CCCN4CCCC4=O)C3=N)n2)cc1OC,0,0.6887859,2388 -100890,Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1,0,0.2002184,18586 -100893,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)OCCN1CCCCC1,0,0.22953877,16647 -100894,Cn1c(N)c(C(=O)COC(=O)CCC2CCCC2)c(=O)n(C)c1=O,0,0.08983816,26901 -100904,COc1cccc(/C=C(/C(=O)OCC(=O)NCC2CCCO2)c2ccccc2)c1,0,0.19459938,18961 -100905,CC1(C(=O)OCC(=O)Nc2ccc3ccccc3c2)CC1(Cl)Cl,0,0.20073676,18543 -100911,O=C(CCCc1nc2ccccc2s1)NC1CCOC1=O,0,0.1958608,18874 -100915,CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.09769518,26373 -100917,Cc1cc(C(=O)CSc2nncn2C)c(C)n1-c1ccccc1,0,0.28943643,13272 -100922,Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1,0,0.11095869,25363 -100923,O=C(N/N=C/C1CC=CCC1)c1cc(-c2cccnc2)nc2ccccc12,0,0.3582097,10389 -100926,COc1ccc(C/C(C)=N/NC(=O)C2COc3ccccc3O2)cc1,0,0.3531704,10570 -100931,CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,0,0.4027305,8769 -100933,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)C1CC1,0,0.34464058,10888 -100937,Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n[nH]1,0,0.22224295,17086 -100944,CN(C)c1cccc(C(=O)NNC(=S)NC2CC3CCC2C3)c1,0,0.114668824,25068 -100948,CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.6107525,3770 -100952,O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2,0,0.30025572,12789 -100967,Cc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)s1,0,0.9050222,91 -100969,CN1CCN(NC(=O)CSc2ccc(Cl)cc2Cl)CC1,0,0.35458082,10526 -100974,O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccco1,0,0.10293776,25953 -100977,CC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1,0,0.22172031,17125 -100979,CCC1CCCCN1C(=O)CCn1ccnc1,0,0.22203974,17097 -100980,Cc1ccc2cccc(OCC(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.6999692,2221 -100983,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1)c1cccs1,0,0.08188668,27417 -100984,COc1ccc(OC)c(-c2csc(NC(=O)C3=NNC(=O)CC3)n2)c1,0,0.5062586,6042 -100991,O=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(Cl)s1,0,0.079611674,27568 -100995,c1ccc(-c2cc(-c3nnco3)c3ccccc3n2)nc1,0,0.41542405,8358 -101003,Cc1noc(C)c1COC(=O)c1cccnc1Cl,0,0.30152118,12732 -101009,Cc1c(-n2c(-c3ccccc3Cl)n[nH]c2=S)c(=O)n(-c2ccccc2)n1C,0,0.20877746,17977 -101011,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCOCC1,0,0.099286996,26248 -101018,O=C(CSc1nnc2ccccn12)N1CCc2ccccc21,0,0.12479848,24293 -101031,C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2o1,0,0.28125417,13679 -101034,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccco1,0,0.28378862,13533 -101042,Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1,0,0.29008576,13237 -101043,COc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2,0,0.83626163,485 -101044,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.7207299,1885 -101065,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(N2CCOCC2)cc1,0,0.39521146,9035 -101069,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCCCC1,0,0.4516598,7330 -101070,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,0,0.07749239,27684 -101072,C/C(=N\NC(=O)c1cccnc1)c1ccc(-n2ccnc2)cc1,0,0.16597766,21124 -101074,O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.14946617,22381 -101077,CN(CCc1ccccn1)C(=S)NC(=O)c1ccco1,0,0.19956882,18624 -101078,CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.29911914,12837 -101085,C(=N/N1CCOCC1)\c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.44822884,7425 -101088,C=CCn1c(C2CC2)n[nH]c1=S,0,0.16283412,21368 -101094,O=C(NN1C(=O)c2ccccc2C1=O)c1ccncc1,0,0.11739317,24859 -101097,c1csc(C2=NNC(=NC3CCCCC3)SC2)c1,0,0.27724972,13873 -101108,O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1,0,0.12712975,24133 -101117,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC3CC3)ccc12,0,0.10476717,25825 -101120,Cc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.07399717,27872 -101121,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.122128725,24512 -101129,COc1ccccc1NC(=S)N/N=C(\C)C1CCCCC1,0,0.2768269,13894 -101132,Cc1cc(C(=O)C[N+]2(C)CCOCC2)c(C)n1-c1ccc(Br)cc1,0,0.42757896,8011 -101135,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1CC1CCCO1,1,0.6023269,3946 -101138,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O,0,0.2753483,13968 -101142,Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccccc1,0,0.6256063,3491 -101143,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccc3c(c2)OCO3)[n+]2ccc(N(C)C)cc2)c(C)c1,0,0.752385,1420 -101149,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCc2ccccc2C1,0,0.051867224,28807 -101154,COc1ccc(OCCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.07289974,27935 -101161,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.60478425,3885 -101164,CCc1ccc(OP(C)(=O)Nc2cccnc2)cc1,0,0.26612186,14475 -101165,CN(Cc1ccccc1)C(=O)COC(=O)CCNC(=O)c1ccccc1Cl,0,0.06446109,28339 -101168,Fc1ccc(C(Nc2ccccn2)c2c[nH]c3ccccc23)cc1,0,0.5763449,4467 -101169,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccco1,0,0.51461786,5831 -101179,O=C(CC(c1ccccc1)c1ccccc1)Nc1nn[nH]n1,0,0.14726773,22570 -101182,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Oc2ccccc2)cc1,0,0.084706135,27242 -101185,O=C(COc1ccc(OCc2ccccc2)cc1)NN=C1CCCC1,0,0.2579913,14900 -101193,COc1ccc(CCN=C(C)C2=C(O)C(c3ccccc3)OC2=O)cc1OC,0,0.4242099,8098 -101194,c1ccc2nc(SCc3cn4ccccc4n3)cnc2c1,0,0.40897024,8579 -101200,Cc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C,0,0.41747087,8311 -101205,CCN(Cc1ccncc1)C(=O)CSc1ccc2ccccc2c1,0,0.15385625,22040 -101207,O=C1OCCC1Sc1nnc(-c2cccnc2)n1-c1ccccc1F,0,0.11292811,25204 -101210,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12,0,0.025818322,29224 -101211,c1ccc(Nc2nc(CSc3ncn[nH]3)cs2)cc1,0,0.32316273,11782 -101213,CC(=O)C1=C(O)CC(c2ccccc2)CC1=NCCc1ccccc1,0,0.52059126,5664 -101220,CC(=O)Nc1sc2c(c1C(c1ccncc1)N1CCOCC1)CCCC2,0,0.3848611,9418 -101223,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1,1,0.59547126,4077 -101230,COc1ccc(/C=N/N2CCOCC2)cc1OCc1ccccc1,0,0.3356944,11255 -101234,O=C(NN=C1CCCC1)c1ccccc1OCCOc1ccccc1,0,0.31745866,12042 -101238,Cn1nc(-c2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.33498952,11278 -101239,Cc1cccc2cncc(OCc3nnc(SC(F)F)n3C)c12,0,0.14860448,22459 -101244,O=c1c2ccccc2nc2c3ccccc3c(NCc3cccnc3)nn12,0,0.5405461,5227 -101250,O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1cccnc1,0,0.13840353,23292 -101251,CCOc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(C(=O)OC)o1,0,0.42937538,7948 -101253,O=C(Nc1nnc(C2CC2)s1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1,0,0.11507229,25039 -101256,S=C(NN=C1CCN(Cc2ccccc2)CC1)NC1CCCCC1,0,0.2998892,12809 -101262,Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1,0,0.16651116,21083 -101264,Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C,0,0.24103916,15912 -101265,CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.39477438,9050 -101277,O=C(Nc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,0,0.63541126,3279 -101279,O=C(Cn1c(NCCO)nc2ccccc21)NCC1CCCO1,0,0.16427532,21270 -101280,O=C1CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CCN1,0,0.35242715,10605 -101287,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccnc1,0,0.36951876,9974 -101294,O=C(N/N=C1\CCSc2ccc(F)cc21)c1cccnc1,0,0.2634761,14614 -101295,C/C(=N\NC(=O)c1ccc(COc2ccccc2)cc1)c1ccncc1,0,0.19607891,18860 -101296,O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.1555379,21934 -101305,CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1,0,0.28189024,13645 -101309,CC1(C)CC(=O)C(CC(=O)NC2CCCc3ccccc32)C(=O)C1,0,0.09523204,26546 -101314,Cc1noc(C)c1COc1cccc(C(=O)Nc2cccnc2)c1,0,0.31038132,12357 -101317,O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3,0,0.50313544,6118 -101319,Cc1noc(C)c1COc1cccc(C(=O)N2CCc3ccccc32)c1,0,0.55680174,4889 -101320,Cc1ccc2nc3c(c(C(=O)OC4CCOC4=O)c2c1)CCCC3,0,0.41777205,8301 -101321,COc1cc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(OC)cc1NC(=O)c1ccccc1,0,0.3216872,11852 -101324,CN1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1,1,0.8204489,640 -101327,COc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1c(C)noc1C,0,0.3853604,9397 -101329,CCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.1509334,22271 -101335,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc2c(c1)OCCO2,0,0.08556642,27180 -101338,Cc1cc(SCC(=O)Nc2cccnc2Cl)nc2ccccc12,0,0.57630914,4468 -101355,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CC1,0,0.082642935,27357 -101361,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,0,0.17456917,20436 -101362,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCCc3ccccc3)ccc12,0,0.072307855,27961 -101368,O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.2852563,13473 -101373,CCN(C(=S)NC(=O)C1CCCC1)C1CCCCC1,0,0.18386303,19747 -101375,CCN1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.23719145,16166 -101380,CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl,0,0.40724608,8648 -101383,Cn1ccnc1C(=O)c1cc(SCC(=O)NC2CC2)nc2ccccc12,0,0.21243556,17729 -101391,O=C(COC(=O)c1cccs1)NCC1CCCCC1,0,0.14928968,22400 -101399,Cc1noc(C)c1/C=N/Nc1ccc2ccccc2n1,0,0.6159885,3680 -101402,S=C(NCCCN1CCOCC1)Nc1ccc(N2CCOCC2)cc1,0,0.24498947,15677 -101403,ClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21,1,0.83647585,482 -101410,CC(CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1ccnc1,0,0.1810818,19953 -101412,Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C,0,0.16645128,21090 -101414,O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1,0,0.2526053,15226 -101420,Cc1noc(C)c1/C=N/Nc1ccccn1,0,0.36917594,9993 -101422,COCCOC(=O)c1c(NC(=O)CNCc2ccco2)sc(C(N)=O)c1C,0,0.23866464,16078 -101425,c1ccc(N/N=C2\CCCc3ccccc32)nc1,0,0.26039514,14778 -101426,CCN(CC(=O)NCc1cccs1)C(=O)CCc1c[nH]c2ccccc12,0,0.084801644,27234 -101433,c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1,0,0.4009699,8834 -101434,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC1CCCCC1,0,0.071391724,28011 -101436,O=C(/C(=C(\O)c1ccccc1)c1ncc[nH]1)c1ccccc1,0,0.4187487,8273 -101444,C/C(=N\NC(=O)c1cccnc1)c1cc2ccccc2o1,0,0.3229,11793 -101447,Cc1sc2nc(CN3CCCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.61029476,3777 -101452,Cc1noc(C)c1CN(C(=S)NC1CC2CCC1C2)c1ccccc1,0,0.16724846,21033 -101465,COc1ccc(-c2nc(NC(=O)c3nc4nccc(C)n4n3)sc2C)cc1,0,0.6003811,3984 -101466,S=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1,0,0.22163145,17130 -101469,COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1,0,0.83573014,488 -101470,COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1,0,0.2730804,14084 -101476,O=C(/C=C/c1ccco1)Nc1nc(-c2ccccn2)cs1,0,0.639625,3210 -101483,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)c1c[nH]c2ccccc12,0,0.76461655,1269 -101487,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)CC1,0,0.077109925,27710 -101488,Cc1cc(-c2cn3ccccc3n2)c(C)n1-c1ccccc1,1,0.7579214,1350 -101499,COc1ccccc1C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.33044994,11466 -101502,CC1CCCC(C)N1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.16319245,21345 -101503,CCOC(=O)c1c(NC(=O)COC(=O)C2CC2C)sc(C)c1C,0,0.22479677,16946 -101513,Cc1ccc(/C=N/N2CCCCC2)o1,0,0.13770111,23340 -101518,O=C(OCn1nnc2ccccc2c1=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.13537747,23523 -101525,Cc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C,0,0.81458044,700 -101528,CC1=C(C)CC2(SC1)C(=O)N(c1ccccc1)N=C2N,0,0.34462243,10890 -101530,Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1,0,0.29276526,13119 -101531,Cc1cc(C)nc(NNC2=CC(=[N+]3CCCCC3)CC(C)(C)C2)n1,0,0.22378372,16997 -101536,CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1,0,0.205134,18252 -101553,Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)NN)c12,0,0.7337085,1700 -101555,O=C(CNc1ccccc1OC(F)F)N1CCc2ccccc21,0,0.2843386,13508 -101560,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.33421043,11316 -101563,O=C(NNC(=S)Nc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,0,0.5280209,5504 -101566,Cc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)n[nH]1,0,0.25768504,14928 -101575,O=C(c1cc(Cl)nc2ccccc12)N1CCc2ccccc2C1,0,0.5269338,5530 -101576,Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1,0,0.79353577,927 -101582,O=C(/C=C/c1ccc(F)cc1)NNC(=O)CCN1CCN(Cc2ccccc2)CC1,1,0.16992182,20794 -101589,O=C(CCc1ccccc1)c1nnc(-c2ccccc2)o1,0,0.3295159,11492 -101591,Cc1c(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nc2ccccn12,0,0.59040254,4175 -101595,COc1ccc(CCNC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.08928779,26945 -101596,O=C(N/N=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.516693,5768 -101621,Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3CCCC3)cc2)n1,0,0.26951858,14276 -101625,COc1ccc(C(=O)Nc2ccc(C3=NNC(=O)CC3C)cc2NC(=O)c2ccc(OC)cc2)cc1,0,0.6522961,2984 -101630,COC(=O)c1ccc(CO/N=C/c2ccc(OC)cc2)o1,0,0.48229572,6578 -101635,CC(O)CNc1nc2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.25368065,15147 -101641,Cc1nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2s1,0,0.5479101,5063 -101648,COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCC3)cc1,0,0.4678576,6917 -101650,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCS(=O)(=O)C1,0,0.15929598,21635 -101653,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1,1,0.46404633,7009 -101661,O=C(N/N=C/c1ccsc1)c1ccccn1,0,0.2911509,13187 -101666,C/C(=N\NC(N)=S)C1C2C3CC4C5CC(C42)C1C53,0,0.5469502,5083 -101669,Cn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.18941492,19347 -101670,CN1C(=O)C(O)(c2nnc(-c3ccccc3)o2)c2ccccc21,0,0.21135913,17793 -101673,CN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1,0,0.08263291,27359 -101676,Nn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1,0,0.1816936,19908 -101683,O=C(CSc1ccc2ccccc2n1)NCc1ccc2c(c1)OCO2,0,0.38227183,9494 -101688,Cc1ccc(CN2C(=O)c3ccccc3NC23CCN(Cc2ccccc2)CC3)cc1,0,0.6386158,3228 -101695,Cc1c(Cl)cn2c(=O)cc(CN3CCN(c4ccccc4)CC3)nc2c1Cl,0,0.51294255,5874 -101699,O=C(NN=C1CCCC1)c1ccccc1OCc1ccc(Cl)cc1,0,0.49794236,6236 -101702,O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1,0,0.5615509,4761 -101707,Cc1cc(NC(=O)COC(=O)C2CCC2)no1,0,0.046878364,28922 -101710,N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.35002634,10692 -101714,O=C(NN1CCN(Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.28305328,13572 -101718,O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1,0,0.23823999,16098 -101728,Cc1ccc(C(=O)OCc2c(C)noc2C)cc1NC(=O)c1ccco1,0,0.38040185,9556 -101730,C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2,0,0.41511676,8368 -101731,CC(C)(C)c1cc(NC(=O)c2ccco2)n(-c2ccccc2)n1,0,0.39755273,8954 -101735,c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1,0,0.71942925,1910 -101745,CC[n+]1ccc(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc21,0,0.72391427,1844 -101750,CN(C)c1ccc([P+](=O)c2ccc(N(C)C)cc2)cc1,0,0.5163854,5782 -101753,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1,0,0.70026165,2216 -101756,CCCn1c(-c2cccs2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.5085655,5986 -101760,CN1CCN(Cc2cn3cccnc3n2)CC1,0,0.073534995,27903 -101764,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.29702097,12923 -101766,O=C(Cc1ccccc1)c1nnc(-c2ccccc2)o1,0,0.34467238,10887 -101767,O=C(CN1CCCC1)NC(=O)NC1CCCC1,0,0.09606799,26482 -101777,COc1cc(C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)C2CCCCC2)cc(OC)c1OC,0,0.14679204,22607 -101783,O=C(COC(=O)/C=C/c1cccs1)NC1CC1,0,0.12404178,24364 -101787,Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1,0,0.36455098,10137 -101791,O=C(NCC1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1,0,0.069254324,28110 -101792,O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.42673257,8037 -101793,COC(=O)CCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccn1,0,0.20627515,18164 -101798,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1cc2ccccc2o1,0,0.6785377,2559 -101801,Cc1ccccc1-n1nc(C)c2c(C(=O)NN)cc(-c3ccncc3)nc21,0,0.6567199,2923 -101808,COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O,0,0.26386517,14584 -101816,CN(C)CCN=Cc1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12,0,0.5513893,4985 -101818,Cc1nc2ccccc2c(=O)n1/N=C/c1cccs1,0,0.5380865,5288 -101823,O=C(c1ccc(F)cc1)N(C(=O)c1ccc(F)cc1)c1ncccn1,0,0.2521473,15251 -101827,NC(=O)C1CCN(CC(=O)NC2CCCc3ccccc32)CC1,0,0.14453188,22800 -101835,Cc1nnc(SCc2nc3ccccc3s2)n1N,0,0.14332522,22910 -101837,c1cc2c(cc1-c1csc(NNC3=NCCCCC3)n1)OCCO2,0,0.6140009,3719 -101840,CCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(CC)CC3)c2)CC1,0,0.6270809,3460 -101845,O=C(CCN1CCOCC1)N/N=C/c1cc([N+](=O)[O-])ccc1OC(F)F,0,0.21432897,17600 -101849,O=C(CCSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2,0,0.0736855,27891 -101850,Cc1cc(=O)oc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)ccc12,0,0.5285467,5490 -101855,COc1ccc(CCNC(=O)CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1,0,0.067281395,28210 -101856,O=C(/C=C/c1ccco1)NC1CCCC1,0,0.17756295,20201 -101858,O=C1CC(/C=C/c2ccccn2)=Nc2ccccc2N1,0,0.78654474,1015 -101859,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccnc1,0,0.67323095,2644 -101861,COc1ccc(-c2csc(CCN3N=C(C)CC3=O)n2)cc1,0,0.3068855,12499 -101870,Nc1nnc(SCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,0,0.0633174,28385 -101872,O=C(CN1CCCCCC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.61230624,3747 -101874,O=C(CN1CCCCCCC1)NC(=O)NC1CCCCC1,1,0.10076053,26143 -101876,CC1CC(OP(O)(=S)c2ccc(N(C)C)cc2NC(=O)c2cccs2)CC(C)(C)C1,0,0.260068,14796 -101879,CCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C,0,0.6000247,3993 -101882,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccco2)C1=O,0,0.1831671,19795 -101895,CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NC(C)c2ccccc2)c1=O,0,0.110699184,25376 -101901,CC1N(C)c2cc(NC(=O)c3cccs3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C,0,0.54616296,5105 -101904,CC1(C)C2CC=C(/C=N/NC(=S)Nc3cccnc3)C1C2,0,0.36256137,10209 -101911,Cc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F,0,0.3598033,10318 -101925,CC(C)(C)c1ccc(NC(=O)CNC2CCCc3ccccc32)cc1,0,0.45241722,7311 -101929,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1ccco1,0,0.29980543,12812 -101930,COCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06966113,28093 -101946,O=C(NNC1=NCCCCC1)Nc1cccc(Cl)c1,0,0.30538368,12569 -101957,c1ccc(CN2CCN(Cc3cn4cccnc4n3)CC2)cc1,0,0.06589905,28274 -101963,CC(NC(=O)Cn1c(NCCO)nc2ccccc21)C1CC2CCC1C2,0,0.12779206,24082 -101971,Nc1nnc(SCC(=O)OCC(=O)NC2CCCCC2)s1,0,0.059060078,28554 -101975,CCc1ccc(C(=O)NNC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1,0,0.24252562,15825 -101989,COCCn1c(C)cc(C(=O)CN2CCCCC2)c1C,0,0.22354689,17008 -101995,C/C(=N\NC(=O)C1CC1)c1ccc2c(c1)OCCO2,0,0.23566648,16273 -101996,Cc1cnc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1,0,0.32934538,11502 -102003,O=C(NCc1ccc2c(c1)OCO2)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.36331487,10178 -102010,CCOc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1ccccc1,0,0.12573774,24220 -102016,CC1CCc2c(sc(NC(=O)COC(=O)C3CCCO3)c2C#N)C1,0,0.2307471,16567 -102020,N=c1sccn1CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.5939761,4105 -102023,CC(C1CC2CCC1C2)n1c(-c2ccco2)n[nH]c1=S,0,0.17141245,20685 -102025,CCOC(=O)c1c(NC(=O)Cn2ccsc2=N)sc(C)c1C,0,0.50802153,5996 -102026,Cc1ccc(CN2C(=O)c3ccccc3NC2c2ccccn2)cc1,0,0.52689135,5531 -102028,CCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1,0,0.2795666,13750 -102029,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1,0,0.064056456,28353 -102031,Cc1cc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)no1,0,0.09035457,26866 -102040,Cn1c(N)c(C(=O)COC(=O)COc2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.1937517,19024 -102043,Cn1cccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.10239526,26009 -102048,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O,0,0.5006039,6178 -102051,Cc1cc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c2ccccc2n1,0,0.34715635,10798 -102052,Nc1no[n+]([O-])c1-c1ccccc1,0,0.2529643,15201 -102056,Cn1cnnc1SCC(=O)NC1CCCc2ccccc21,0,0.12823644,24052 -102076,Cc1noc(C)c1COC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.15280099,22128 -102077,COc1cc(C(=O)OCC(=O)N2CCCCC2C)ccc1OCc1c(C)noc1C,0,0.32631737,11632 -102078,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1CCc1ccccc1,0,0.17530264,20366 -102079,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1C1CCCCC1,0,0.3042643,12616 -102080,O=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.276705,13904 -102083,Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1,1,0.7276009,1792 -102090,CN1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1,0,0.17991367,20040 -102094,O=C(Nc1nnc(C2CC2)s1)C1COc2ccccc2O1,0,0.22683674,16822 -102101,O=C(N/N=C1\CCCCc2ccccc21)c1ccccn1,0,0.29541266,12998 -102102,Cc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.08410806,27278 -102106,Cc1csc(=Nc2cccnc2)n1Cc1ccco1,0,0.28853568,13314 -102116,CCOC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC(C)C2,0,0.5025863,6131 -102122,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NN1C(=O)c2ccccc2C1=O,0,0.2237203,17001 -102130,COc1ccc(CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1F,0,0.5424105,5186 -102131,Cc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)NC3CCCC3)ccc12,0,0.14390431,22850 -102133,Cc1nnc(SCc2nnc(-c3cccs3)o2)s1,0,0.18397488,19745 -102136,CCNC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O,0,0.14715949,22585 -102147,CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCCC1)CCCC2,0,0.47383463,6779 -102149,C=CCn1c(C)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.19470388,18955 -102159,O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1cccnc1,0,0.3348022,11290 -102160,CSCCC(=O)Nc1nc(-c2ccccn2)cs1,0,0.20912817,17949 -102161,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl,0,0.54814494,5059 -102167,O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1CCCO,0,0.41632792,8342 -102168,CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccco1,0,0.2822869,13618 -102177,N#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2,0,0.68802327,2404 -102181,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1,0,0.5307036,5450 -102182,CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21,0,0.43614265,7745 -102196,O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1Cl,0,0.09625038,26469 -102197,CN1CCC(N(C)C(=S)NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)CC1,0,0.68529505,2452 -102199,COC(=O)c1c(C)nsc1NC(=O)Oc1ccccc1,0,0.18489325,19683 -102208,Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1,0,0.88228065,181 -102235,C/C=C/c1ccc(OCCCCNCc2ccco2)c(OC)c1,0,0.41876635,8271 -102248,Cc1c(NC(=O)CSc2nnc(-c3ccncc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.059036694,28556 -102249,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccco1,0,0.10451918,25841 -102257,Cc1cc(N/N=C/c2ccncc2)nc2ccccc12,0,0.52382356,5598 -102263,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCCC1=O,0,0.19808425,18726 -102271,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccs1,0,0.13906881,23235 -102274,O=C(CCN1CCCCCC1)Nc1ccc2c(c1)OCCO2,0,0.20076022,18541 -102286,Cc1cc(C)nc(NC(=S)Nc2ccccc2)n1,0,0.19643687,18824 -102315,COC(=O)C1C(c2ccc(OC)cc2)C(C(=O)OC)S(=O)(=O)C(CCN2CCCCC2)S1(=O)=O,0,0.10858642,25558 -102319,CCOC(=O)N1CCC(=NNC(=O)NC2CCCCC2)CC1,0,0.11277031,25219 -102323,COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1,0,0.3917194,9154 -102325,c1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2,0,0.22247687,17072 -102330,O=C(NCc1ccccc1)c1cc[n+](Cc2ccccc2)cc1,0,0.2851613,13475 -102334,CN1CCN(/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC1,1,0.57794553,4426 -102336,NC(=O)C12CCCC(Br)(CCC1)C2,0,0.22807577,16742 -102338,CCN1CCc2nc(N)sc2C1,0,0.25209004,15253 -102344,O=C(NN=C1CCCCCCC1)c1ccc(F)cc1,0,0.22196308,17106 -102348,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)/C=C/c1ccc(OC)cc1OC,0,0.8148745,697 -102349,S=C(NCCc1ccccc1)NN=C1CCCCCC1,0,0.3174704,12041 -102353,CNP(=O)(Oc1ccccc1)OC12CC3CC(CC(C3)C1)C2,0,0.37933046,9601 -102356,CC1CCCN(c2ccc(C(=O)Nc3cccnc3)cc2[N+](=O)[O-])C1,0,0.17517374,20376 -102363,CNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21,0,0.45731282,7193 -102380,Cn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12,1,0.38982666,9235 -102390,O=[N+]([O-])c1ccccc1N/N=C1\CCc2ccccc21,0,0.2978967,12890 -102392,N#C/C(=C\c1cccs1)C(=O)Nc1nccs1,0,0.50166863,6148 -102401,O=C(NCC1(N2CCCCC2)CCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.097107016,26404 -102405,Cc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)n1,0,0.42181635,8166 -102406,O=C(NC1CC1)c1ccc(-c2ccccc2)cc1,0,0.28821343,13332 -102409,Cc1cc[n+](-c2ccccc2)c2ccccc12,0,0.42139503,8181 -102413,[O-]/C(=C(\C(=S)NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1,0,0.283906,13525 -102429,O=C(NC1=NCCS1)C1CCCCC1,0,0.17552657,20346 -102442,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)NCc1ccco1,0,0.17885794,20105 -102443,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc[n+]([O-])c1,0,0.09420809,26617 -102444,CC1CC1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.10404908,25879 -102445,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.09839804,26312 -102447,Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2F)cc1,0,0.5168609,5766 -102452,c1cncc(-c2nc(NCCCN3CCOCC3)c3c4c(sc3n2)CCC4)c1,0,0.62454605,3519 -102455,O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1,0,0.6763031,2594 -102457,COCCn1c(-c2cccs2)csc1=Nc1cccnc1,0,0.28058797,13702 -102466,CCN(CC1COc2ccccc2O1)C(=S)NC1CC2CCC1C2,0,0.32138968,11864 -102481,Cn1c(SCC(=O)NC(=O)CN2CCCC2=O)nnc1-c1ccc(F)cc1,0,0.08407813,27280 -102486,S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1,0,0.11485981,25053 -102493,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.12331688,24422 -102494,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.16597457,21125 -102497,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCCCC2)c(=O)[nH]c1=O,0,0.1501081,22323 -102504,Cc1cnc(C(=O)OCc2ccc(COC(=O)c3cnc(C)cn3)cc2)cn1,0,0.45263782,7302 -102517,CN1/C(=C\C=N\NC(=O)c2cccnc2)C(C)(C)c2ccccc21,0,0.33850378,11144 -102520,O=C(CSc1nc2ncc(Cl)cc2[nH]1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.13949618,23201 -102533,O=C(NCc1cccs1)C1CC1,0,0.24306445,15789 -102540,O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1,0,0.12167443,24542 -102541,CC(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O,0,0.38646087,9367 -102548,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCc1ccc(C(=O)OC)o1,0,0.56148595,4762 -102553,O=C(N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1)c1cccnc1,1,0.82399446,611 -102566,CC(=O)NCCNC(=O)c1oc2ccccc2c1CSc1ncn[nH]1,0,0.22546123,16905 -102568,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC(C)(C2CC2)C1=O,0,0.11352041,25161 -102571,N#Cc1ccc(-c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.07439671,27849 -102573,Nc1ccccc1-c1n[nH]c(=S)s1,0,0.35050994,10678 -102580,Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CN2CCOCC2)n1,0,0.56008476,4811 -102585,COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2ccccc2F)cc1,0,0.35294157,10579 -102588,O=C(N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1,0,0.4854547,6506 -102597,Cc1ccc2nc(NC(=O)COC(=O)c3ccncc3)sc2c1,0,0.20780477,18043 -102600,CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12,0,0.17169668,20660 -102608,c1cncc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCC4)c1,0,0.6329198,3330 -102626,CN1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1,0,0.25801226,14899 -102627,COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1,0,0.40892783,8584 -102631,C/C(=N\NC(=S)NCc1ccccc1)c1ccco1,0,0.33626726,11233 -102634,O=C(COC(=O)CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.075993754,27771 -102635,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.32338378,11769 -102640,Cc1cnc(NC2=NCCC2)s1,0,0.20560306,18215 -102645,CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21,0,0.8353237,492 -102655,Cc1ccnc(NC(c2ccccn2)c2c(C)[nH]c3ccccc23)c1,0,0.68451214,2468 -102657,c1ccc(COc2ccccc2CNC2CCCC2)cc1,0,0.2857501,13445 -102662,Cc1cc(C(=O)COC(=O)c2ccc(N)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22293003,17044 -102667,O=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1,0,0.055351593,28685 -102672,Cc1nnc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1N,0,0.0447469,28971 -102679,O=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1,0,0.10152884,26080 -102684,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cccnc1Cl,0,0.21477443,17576 -102688,CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.3388258,11127 -102692,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1cccnc1,0,0.2593861,14833 -102694,O=C(COC(=O)Cn1cnc2ccccc21)NCCCc1ccccc1,0,0.08439381,27260 -102702,COc1ccc(Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2[N+](=O)[O-])cc1,0,0.6809006,2522 -102703,Cc1cc(C)nc(N/N=C/c2sccc2C)n1,0,0.3923901,9126 -102704,COCCN=C1NN=C(c2cc(C)n(CC3CCCO3)c2C)CS1,0,0.27384523,14041 -102706,CCN(C(=S)Nc1cccnc1)c1cccc2ccccc12,0,0.34189242,10998 -102711,CCOc1ccc(N=C2NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)cc1,0,0.6207903,3583 -102721,CC(CCc1ccccc1)NC(=S)NC(=O)c1ccco1,0,0.2679856,14362 -102724,O=C1CCC/C(=N\NC(=O)NC2CCCCC2)C1,0,0.16998313,20789 -102725,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2)cc1,0,0.21984361,17238 -102733,CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(N4CCOCC4)cc3)ccc21,0,0.37245658,9877 -102740,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCc3ccccc3)n2)n1,0,0.6612517,2849 -102741,CC1CCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)CC1,0,0.06007841,28517 -102743,CC(OC(=O)CCc1nc(=O)c2ccccc2n1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.082267806,27386 -102744,Cc1ncc([N+](=O)[O-])n1CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.19034502,19278 -102745,Cc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1,1,0.64208364,3171 -102747,C=CCn1c(C)cc(/C([O-])=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C,0,0.67403895,2631 -102749,Cc1ccnc2nc(C(=O)OCC(=O)N3CCc4ccccc43)nn12,0,0.08128975,27456 -102756,NC(=S)NN=C(Cc1ccccc1)Cc1ccccc1,0,0.4174811,8310 -102758,Cn1c(N)c(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O,0,0.07312488,27922 -102765,CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1sccc1C#N,0,0.24584122,15619 -102770,Cn1c(CC(=O)c2ccc(Br)cc2)[n+](C)c2ccccc21,0,0.5029651,6122 -102780,Cc1cnc(C(=O)NC(C)CCc2ccccc2)cn1,0,0.16451594,21248 -102785,CCCCNC(=O)CSc1nc(O)cc(=O)n1C1CCCC1,0,0.0667154,28237 -102786,O=C(NCc1ccccc1)c1nc2ccccc2s1,0,0.4299941,7926 -102788,O=C1CCN(C(=S)NCCc2ccccc2)CC1,0,0.12960519,23949 -102791,Cc1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.059967514,28523 -102798,O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1,0,0.13055716,23868 -102818,Cc1ccc(C(=O)N2CCc3ccccc32)cc1NC(=O)c1ccco1,0,0.551354,4987 -102824,Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.60032123,3986 -102828,Cc1nc2ccccn2c1C(=O)NN=C1CCCC1,0,0.22943124,16653 -102834,O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NC1CCCC1,0,0.036434785,29119 -102839,CCOC(=O)C1=C2NC(=O)c3ccccc3N2C(=O)C1,0,0.2301215,16596 -102856,C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1,1,0.21510324,17556 -102858,CC(=O)c1ccc(N=C2SCCCN2C(=O)C2CCCC2)cc1,0,0.20170261,18476 -102860,COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1,0,0.63305527,3326 -102861,S=C(NCc1ccccc1)NC1CCCc2ccccc21,0,0.31031737,12360 -102862,C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2,0,0.10312408,25938 -102875,CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccc(C)cc2)N1,1,0.70558506,2129 -102879,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCCCC1,0,0.06965182,28095 -102881,Cc1nc(N2CCCCC2)sc1C(=O)c1cccc([N+](=O)[O-])c1,0,0.53242195,5407 -102884,CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C,0,0.3931989,9103 -102885,CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)N(C)C,0,0.14224614,23004 -102888,Cc1[nH]c2ccccc2c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2838538,13530 -102900,CCOC(=O)N1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.07761955,27675 -102920,Cc1c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12,0,0.061875742,28443 -102925,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.05280037,28778 -102929,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2c(c1)OCO2,0,0.2796534,13746 -102931,Cc1ccc(OCC(=O)NCc2cccs2)c([N+](=O)[O-])n1,0,0.20071068,18546 -102934,O=C(NC1CCCCCC1)c1ccc(OCC2CCCO2)cc1,0,0.2106912,17830 -102938,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)no1,0,0.09056042,26854 -102941,CSc1ncccc1C(=O)NC(C)C1CC2CCC1C2,0,0.18670024,19539 -102953,c1ccc2sc(NCC3CCCO3)nc2c1,0,0.33160836,11405 -102955,Cn1cnnc1SCC(=O)Nc1ccccc1Oc1ccccc1,0,0.1916487,19173 -102963,COc1ccc2c(c1)sc(=N)n2CC(=O)Nc1cc(C)cc(C)c1,0,0.71629596,1973 -102967,CC(=O)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1,0,0.44926548,7396 -102968,O=C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1,0,0.06254388,28414 -102972,O=C(CCn1ccnc1)Nc1ccc2ccccc2c1,0,0.1887806,19386 -102976,O=C(c1n[nH]c2ccccc12)N1CCCCC1,0,0.09449533,26594 -102983,CCOc1ccc(NC(=O)c2ccc(NCC(=O)N3CCCCCC3)cc2)cc1,0,0.1554574,21942 -102991,Cc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1,0,0.5457825,5114 -103006,O=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccco1,0,0.117020816,24894 -103011,Cc1cccc(N2CCN(C(=O)c3cn4ccccc4n3)CC2C)c1,0,0.19019298,19288 -103012,CC1CCCN(C(=O)C(C)Nc2cc(Cl)ccc2N2CCOCC2)C1,0,0.0813133,27455 -103021,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)c1ccncc1,0,0.40050164,8855 -103028,CC(C)CC1NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.13003004,23915 -103030,CC(NCC(c1ccco1)N1CCCCC1)C(=O)NC1CCCC1,0,0.1477083,22528 -103040,O=C1CCC/C(=N\NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)C1,0,0.48839056,6443 -103045,CSc1nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2s1,0,0.445478,7510 -103049,S=C(N/N=C/c1ccc2ncccc2c1)Nc1cccnc1,0,0.5714962,4571 -103051,C1CCc2nnc(C3CC3)n2CC1,0,0.12884834,24017 -103055,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1,0,0.2687382,14319 -103058,O=C(N/N=C/c1ccncc1)NC1CCCCC1,0,0.26714072,14417 -103063,Nc1nc(SCC(=O)Nc2cccnc2Cl)n[nH]1,0,0.20467657,18287 -103077,CCOc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC(=O)N1CCOCC1,0,0.15673472,21833 -103078,CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.3857435,9385 -103086,Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1,0,0.6321691,3348 -103098,COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccco1,0,0.2237531,16999 -103103,O=C(CSc1nnc(Cc2ccccc2)o1)NCc1ccc2c(c1)OCO2,0,0.102054015,26040 -103112,Cc1c(C(=O)NN2CCOCC2)oc2c1ccc1ccccc12,0,0.40288967,8766 -103118,Cc1cc(C)c2c(N)c(C(=O)NC3CCCC3)sc2n1,0,0.63208747,3350 -103119,CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1,0,0.12865303,24029 -103120,Cc1cc2nc(C(F)(F)F)cc(-c3cccs3)n2n1,1,0.43930382,7659 -103122,CCCCN1C(=O)C(=Nc2cccc3cnccc23)c2ccccc21,0,0.8024124,817 -103123,Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1CC1CCCO1,0,0.17448,20443 -103127,CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C,0,0.84137946,450 -103128,O=C(CNC(=O)C1CCCCC1)OCn1nnc2ccccc2c1=O,0,0.11962808,24673 -103130,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.30883726,12412 -103161,Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1,0,0.35043523,10682 -103167,Cc1nc2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2s1,0,0.12907134,23997 -103171,c1cnc2c(c1)ccc1ccc[nH+]c12,0,0.42814913,7997 -103181,O=c1c(Cl)c(N2CCOCC2)cnn1-c1nc2ccccc2[nH]1,0,0.4593269,7131 -103185,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2,0,0.22959779,16644 -103188,O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccco1,0,0.23993342,15992 -103197,Cc1csc(=Nc2ccccc2)n1Cc1ccco1,0,0.38028368,9560 -103205,CC(C)(CNC(=O)C1CCCN1C(=O)c1cccs1)N1CCOCC1,0,0.08960627,26924 -103206,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1C,0,0.25857106,14876 -103211,OC(COc1ccc2c(c1)OCO2)CN1CCCC1,0,0.13471958,23575 -103212,C/C(=N\NC(=S)NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.3992959,8889 -103217,O=C1/C(=C/c2cccnc2)N=C2CCCCCN12,0,0.20561571,18212 -103224,CC(/C=C(\C)Nc1ccccc1)=[NH+]c1ccccc1,0,0.49821243,6230 -103228,Cn1c(/C=C/N(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O,0,0.77597487,1151 -103230,COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.77816176,1128 -103232,O=C(NNC1=NCCC1)C1CC1,0,0.1295189,23960 -103233,N#CCCN(Cc1cccnc1)C(=S)NCc1ccco1,0,0.12400772,24367 -103235,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1)c1cccs1,0,0.14464606,22790 -103243,Cc1ccccc1/[N+]([O-])=C/c1cccs1,0,0.43649155,7730 -103244,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)c1ccc2c(c1)OCCO2,0,0.5622556,4747 -103251,CC(C)CN1C(=O)C(=Nc2cccnc2)c2ccccc21,0,0.36893663,9999 -103254,O=C(NCCCn1ccnc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.1832365,19792 -103260,O=C(CSc1ccc2ccccc2c1)NCCCN1CCCC1=O,0,0.08212436,27397 -103264,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.362077,10224 -103269,NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.055956356,28665 -103273,O=C(N/N=C/c1ccsc1)c1ccc2ccccc2n1,0,0.56982064,4606 -103277,CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1,0,0.56571573,4675 -103278,CN1CCCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CC1,0,0.7279552,1791 -103280,Cn1ncc(C(N)=O)c1NC(=S)NC(=O)c1ccc(Br)o1,0,0.12165705,24545 -103285,Cc1ccc(C2(C(F)(F)F)NC(=O)N3N=C4CCCCCN4C3=C2C#N)cc1,0,0.5124297,5884 -103287,COc1ccc(-c2cc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1,0,0.19829932,18703 -103290,CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1,0,0.48112842,6609 -103294,CCOC(=O)C1CC2CC(C1)CN(C(=O)C1CCCCC1)C2,0,0.04602873,28943 -103296,Cc1c(Nc2scc(-c3ccccc3)[n+]2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.39707416,8968 -103299,Cc1cc(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2n1,0,0.09042328,26860 -103304,N#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1,0,0.6934711,2310 -103318,C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccncc1,0,0.18557307,19629 -103320,O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21,0,0.29114574,13188 -103322,Cc1[nH]nc2c1C(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2,0,0.21083255,17824 -103331,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc2c(c1)OCO2,0,0.14247957,22983 -103335,Cc1cc(C)n(-c2ccc(C(=O)NC3CCCCC3)cc2)n1,0,0.07687843,27723 -103341,c1ccc(-c2ccccc2OCc2nnc3n2CCC3)cc1,0,0.3156187,12131 -103346,COc1cc(COCC(O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.42751178,8013 -103347,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1,0,0.23246486,16460 -103356,Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1,0,0.35707685,10434 -103357,Cn1cc(P(=O)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1,0,0.16795988,20948 -103365,O=C(N/N=C/C=C/c1ccccc1)NC1CCCCC1,0,0.31779036,12024 -103370,CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C,0,0.2551537,15057 -103376,CCn1c(C)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21,0,0.24496289,15681 -103379,Cc1ccnc(SCC(=O)c2cc3ccccc3o2)n1,0,0.31186557,12296 -103384,COc1ccc(-n2c(SCc3cn4c(C)cccc4n3)nc3ccccc3c2=O)cc1OC,0,0.55946356,4827 -103392,CC1CCCCC1NC(=O)/C=C/c1nc2ccccc2s1,0,0.39279026,9119 -103398,O=C(COc1ccccc1C(=O)Nc1ccccc1)NCCc1ccccc1,0,0.109471016,25484 -103399,Cc1nc2ccccc2c2c(N)c3ccccc3n12,0,0.7612563,1303 -103405,O=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2,0,0.1255128,24239 -103414,COc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.05460484,28703 -103416,O=C(Nc1ccccc1-c1ccccc1)C1CCCC1,1,0.39201242,9147 -103418,O=C(Cc1coc2cc3c(cc12)CCC3)OCC(=O)N1CCCC1=O,0,0.12049063,24616 -103419,Cc1nc2ccccc2n1CC(=O)OCC(=O)NC1CC1,0,0.074652955,27838 -103431,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccccc1C(=O)c1ccccc1,0,0.37396586,9820 -103445,CC12CCC(c3c(C(=O)N4CCOCC4)nn(-c4ccccc4)c31)C2(C)C,0,0.045367766,28956 -103446,Cn1cccc1/C=N/NC(=O)c1ccc[n+]([O-])c1,0,0.22901265,16680 -103451,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1,0,0.071545035,27998 -103455,CN1C=CC=C/C1=C1/N=C(c2ccccc2)OC1=O,0,0.3247259,11709 -103467,COc1ccc(-c2cc(C(=O)NNC3=NCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1,0,0.7963325,889 -103468,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.25168526,15280 -103469,CCOC(=O)C(=NCCCN1CCOCC1)NNc1cccc(C(F)(F)F)c1,0,0.22553575,16902 -103474,Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1,0,0.16795988,20949 -103476,Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1,0,0.17774804,20187 -103477,CC(=O)N1CCC(=NNc2nc3ccccc3[nH]2)CC1,0,0.19925672,18644 -103483,O=C(C[n+]1ccn(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)c1cccs1,0,0.5288794,5483 -103486,O=C(NCc1ccccn1)C(=O)C1C(=O)Nc2ccccc21,0,0.15631963,21867 -103491,Cc1ccc(C(=O)n2ncn(C)c2=S)cc1,0,0.19722076,18790 -103500,COc1ccc(C2=NN(C(=O)CSc3nnc(C)n3C)C(c3ccco3)C2)cc1,0,0.15044636,22299 -103501,O=C(CCCOc1ccccc1)OCn1nnc2ccccc2c1=O,0,0.1900099,19296 -103502,c1ccc(-c2nc(NCCCn3ccnc3)c3ccccc3n2)cc1,0,0.462039,7062 -103508,c1cncc(-c2nc(NCCCn3ccnc3)c3ccccc3n2)c1,0,0.36174121,10239 -103513,CCCC(NCC(O)COc1ccc(-c2ccccc2)cc1)c1ccccc1,1,0.64886427,3039 -103516,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)N1CCOCC1,0,0.05255931,28788 -103517,O=C(c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1)N(c1ccccn1)C1CCCCC1,0,0.112866685,25208 -103525,O=C(NC(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.13786049,23330 -103530,O=C(NC(=S)NCCCN1CCOCC1)c1ccco1,0,0.21416137,17615 -103544,CCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1,0,0.13665748,23423 -103555,Cc1ccc(NC(=O)NC2=NN(c3ccccc3)C(=O)/C2=C2/CCCN2C)cc1,0,0.397861,8946 -103557,O=[N+]([O-])c1ccc(N2CCCC2)c2ccncc12,0,0.39732492,8958 -103564,CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2,0,0.40949386,8550 -103565,Cc1ccc(C(=O)NC(C)C(c2cccs2)N2CCCC2)s1,0,0.15663986,21841 -103568,COc1cc(NC(=O)c2cc(Cl)nnc2Cl)cc(OC)c1OC,0,0.43604076,7748 -103578,COc1ccc(/C=C(\C#N)C(=O)OC2CCOC2=O)cc1,0,0.59334433,4118 -103581,Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1,0,0.16088578,21516 -103594,O=C(Cc1ccccc1)NNC(=O)C1CCCC1,0,0.0731353,27921 -103595,O=C(COCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.2040687,18326 -103597,COc1ccccc1OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C,0,0.493886,6330 -103609,COCCOC(=O)c1c(NC(=O)CN(C)c2ccccc2)sc(C(N)=O)c1C,0,0.22537798,16910 -103613,CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)C1CCS(=O)(=O)C1,1,0.047311295,28908 -103615,O=C1CN(C(=O)COC(=O)CCCOc2ccccc2)c2ccccc2N1,0,0.098546475,26300 -103622,C/C(=N\NC(=O)c1cc(-c2ccco2)nc2ccccc12)c1cccnc1,0,0.6456784,3105 -103623,O=c1cc(CN2CC(O)Cc3ccc4ccccc4c32)nc2sccn12,0,0.46782285,6919 -103626,N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O,0,0.5576466,4870 -103627,C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,1,0.53534716,5349 -103629,Cc1cc(=O)oc2cc(OC(=O)c3cncc(Br)c3)ccc12,0,0.44787514,7437 -103630,C=CCn1c(SCC(=O)NC2CC2)nc2sc(CC)cc2c1=O,0,0.21957977,17256 -103631,CN(C(=O)CSc1nncc2ccccc12)C1CCCCC1,0,0.080196984,27536 -103638,Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.87244815,237 -103650,Cc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1,0,0.37217873,9884 -103652,O=S1(=O)CCC(n2ncc3c2/C(=C/c2ccccc2)CC3)C1,0,0.24278131,15804 -103653,CCc1n[n+](CC(=O)c2ccccc2)c(N)s1,0,0.29192746,13156 -103654,Cc1nn(CC(=O)N2CC(=O)Nc3ccccc32)c(C)c1[N+](=O)[O-],0,0.15031435,22303 -103662,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CC1,0,0.10790457,25606 -103668,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccn1,0,0.31177106,12304 -103670,Cc1nc2ccccc2nc(C)c1=NOCC(=O)N(c1ccccc1)C(C)C,0,0.6145041,3705 -103674,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC2)n1,0,0.12301074,24452 -103675,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCO2)cc1,0,0.10915116,25514 -103679,COc1ccc(/C=C/C(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.051327012,28826 -103680,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl,0,0.14590465,22685 -103684,Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.34179428,11000 -103715,CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.06654938,28249 -103725,O=C(COC(=O)c1ccncc1)NCCCc1ccccc1,0,0.057488948,28613 -103732,N#C/C(=C(/O)COC(=O)c1cccnc1Cl)c1nc2ccccc2[nH]1,0,0.3708798,9928 -103735,O=C1COc2ccc(C(=O)COC(=O)CNC(=O)C3CCCCC3)cc2N1,0,0.07580553,27776 -103736,CCOC(=O)c1cc2c(nc1C)-c1cc(Cl)cc(Cl)c1OC2O,1,0.74329317,1551 -103742,O=C(Nc1ccccc1N1CCCCC1)c1cnccn1,0,0.37159288,9902 -103744,O=C1COc2ccc(C(=O)COC(=O)Cc3ccsc3)cc2N1,0,0.12444284,24324 -103749,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.06934092,28105 -103752,CC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1,0,0.74042666,1589 -103759,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC4C=CC3C4)C2=O)cc1,0,0.55454576,4929 -103760,O=C(Nc1nc2ccccc2[nH]1)C1CCCC1,0,0.23747791,16149 -103766,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCO1,0,0.109415956,25488 -103767,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SCC(=O)N1CCCC1,0,0.08272623,27355 -103768,O=C1CCC(C(=O)Nc2nnc(C3CC3)s2)=NN1,0,0.23799273,16111 -103771,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1,0,0.2801166,13726 -103774,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.13213024,23759 -103776,O=C(CCNC(=O)c1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.088494405,26996 -103777,Cc1ccc(Sc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1,1,0.71570224,1983 -103781,CC1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC(C)O1,0,0.1497159,22355 -103794,Brc1ccc(-c2csc3[n+]2CCCCC3)cc1,0,0.40823925,8612 -103795,O=P(Nc1ccccn1)(c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.5675556,4641 -103801,Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C,1,0.7169043,1958 -103802,Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21,0,0.49688956,6260 -103816,c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1,0,0.67636365,2593 -103818,C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)NCC1CCCO1,0,0.23994227,15988 -103822,Cc1cc(C)nc(N/N=C/c2ccc3c(c2)OCCO3)n1,0,0.28541216,13462 -103823,CC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.17524895,20369 -103825,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)s1,0,0.059182715,28551 -103837,Cc1nc(NC(=O)COC(=O)C2=NNC(=O)CC2)c(Cl)cc1Cl,0,0.10573563,25758 -103845,c1csc(-c2nnc(N3CCOCC3)c3ccccc23)c1,0,0.34081408,11039 -103846,CN(C(=O)COc1ncnc2c1cnn2-c1ccccc1)C1CCCCC1,0,0.1199103,24651 -103853,CC1(C)C2C/C(=N\O)C(C)(/[N+]([O-])=C/c3cccc([N+](=O)[O-])c3)CC21,0,0.48502842,6516 -103855,Cc1cc(C(=O)OCC(=O)NCc2cccs2)c2ccccc2n1,0,0.27573827,13948 -103858,Cc1cc(NC(=O)COC(=O)c2ccco2)no1,0,0.08052662,27511 -103859,COc1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1F,0,0.37721303,9686 -103862,Cc1c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.07924419,27588 -103868,O=C(OCc1ccc(COC(=O)c2cccnc2Cl)cc1)c1cccnc1Cl,0,0.4568738,7207 -103869,O=C(NCc1ccncc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.076556936,27733 -103879,Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccn2)CC1,0,0.6180321,3638 -103880,c1ccc(-c2nnc(NC3=NCCC3)o2)cc1,0,0.19994968,18606 -103886,O=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1,0,0.31788898,12018 -103892,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cncc(Br)c2)cc1OC,0,0.48392814,6539 -103901,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)C2CCCCC2)cc1OC,0,0.16512431,21196 -103914,O=C(CSc1ncccn1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.11368331,25142 -103918,O=C(CSc1nnc2ccccn12)NC(=O)Cc1ccccc1,0,0.09768944,26374 -103922,Cc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2n1,0,0.07356269,27898 -103923,O=P(Nc1ccccn1)(c1cccc2ccccc12)c1cccc2ccccc12,0,0.72242194,1867 -103925,C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,0,0.5585161,4848 -103932,Cc1nc(SCC(=O)Nc2cccnc2Cl)nc(C)c1C,0,0.4260983,8048 -103935,CCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2C1=O,0,0.18768713,19466 -103945,CCN(CC)P(=S)(c1c(C)nc2ccccn12)c1c(C)nc2ccccn12,0,0.60341144,3920 -103947,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C)CC1,0,0.13248241,23739 -103950,CN=C(c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S,0,0.8128498,717 -103952,O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1,0,0.24620242,15598 -103959,CC1CCN(CC(=O)NCc2ccco2)CC1,0,0.37437007,9803 -103960,CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(N)n1,0,0.3278176,11581 -103969,Cn1c(-c2ccccc2)c[n+]2c1CCCCC2,0,0.1859181,19600 -103978,O=C(/C=C/c1ccc2c(c1)OCO2)NCc1cn2cc(Cl)ccc2n1,0,0.20578992,18200 -103986,Cc1ccc(S(=O)(=O)CCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.3429132,10957 -103989,CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,0,0.06340014,28380 -103992,COc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)coc2c1,0,0.40067488,8845 -103993,Nn1cc(-c2ccccc2)nc1SCC(=O)NCCc1ccccc1,0,0.11818408,24781 -103994,Cc1ccc(Nc2nc(COC(=O)C3CC3)cs2)cc1,0,0.20974527,17900 -103998,Cn1cc[n+](C)c1P(=S)(c1ccccc1)c1ccccc1,0,0.4916459,6372 -104000,Cc1noc(C)c1COc1ccc2ccc(=O)oc2c1,0,0.34244314,10971 -104004,CC1(C)CC=C(NNC(=O)c2cccnc2)C(=O)C1,0,0.14616685,22661 -104006,O=C(N/N=C/c1ccc(OCC2COCCO2)cc1)c1ccc(Br)cc1,0,0.48846814,6441 -104011,O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2,0,0.295082,13013 -104015,O=C(NC1CCS(=O)(=O)C1)NP(=S)(Oc1ccccc1)Oc1ccccc1,0,0.19580783,18882 -104017,Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1,0,0.06989868,28078 -104025,COc1ccc(CC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.31877533,11984 -104033,c1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)ncnc3s2)cc1,1,0.8590076,309 -104034,CC(NC(=O)COC(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2,0,0.10986014,25445 -104039,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2ccccc2n1,0,0.6297043,3401 -104041,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccccc1)CC2,0,0.22054692,17191 -104042,CCOC(=O)/C(=N\Nc1ccccc1)N1CC1,0,0.1408897,23097 -104049,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.11268515,25222 -104051,COC(=O)c1ccc(C(NC(=O)c2cccnc2)NC(=O)c2cccnc2)cc1,0,0.15617064,21881 -104059,Cc1c(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.152347,22172 -104069,CCCCNC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1,0,0.11387514,25129 -104078,CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)SC1=S,0,0.8819415,183 -104082,Nc1nc(-c2ccccc2)c(N=Nc2cccnc2)s1,0,0.5420004,5194 -104090,N=c1sccn1CC(=O)NC(c1ccccc1)c1ccccc1,0,0.341266,11014 -104101,c1ccc2sc(NN=C3CCCCCC3)nc2c1,0,0.39780772,8948 -104106,CC(CCc1ccccc1)NC(=O)CNC(=O)COc1ccccc1,0,0.13104187,23839 -104121,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2CCOC,0,0.27242053,14115 -104130,O=c1nc2n(c3ncccc13)CCCCC2,0,0.19552279,18900 -104135,CN1CCC(N(C)C(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.12474648,24302 -104137,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCOc2ccccc2)c1C,0,0.11129788,25334 -104146,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(C)c2ccccc12,0,0.78780615,998 -104147,NC(=O)C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1,0,0.084890336,27227 -104151,O=C(CSc1nnc(-c2ccncc2)o1)N1CCc2ccccc2C1,0,0.056553464,28643 -104155,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1C,0,0.7603023,1316 -104156,Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc(F)cc32)n1,0,0.7821346,1068 -104157,COCCn1c(-c2ccc(Br)cc2)csc1=Nc1cccnc1,0,0.33258724,11371 -104158,c1ccc(-c2cc3c(N4CCCC4)ncnc3s2)cc1,0,0.697506,2255 -104166,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc[n+]([O-])cc1,0,0.43284023,7844 -104170,O=C(CSc1cccc[n+]1[O-])N1CCCCCC1,0,0.11160488,25308 -104179,O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12,1,0.70671,2108 -104181,O=C1NC(Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.21869175,17314 -104186,Cn1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21,0,0.11908072,24713 -104187,COc1ccc(C(=O)/C=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.4798661,6634 -104188,COCCN1C(=O)CS/C1=C(/C#N)C(=O)NCc1ccco1,0,0.17492083,20401 -104190,Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1,0,0.26483613,14532 -104199,O=C(/C=C/c1ccco1)N(c1ccccn1)c1ccccn1,0,0.48002347,6630 -104202,O=C(NCc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.21927562,17280 -104203,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.16752324,20995 -104204,O=C(NCC1CCCO1)c1cc2c(s1)CCC2,0,0.3405538,11054 -104206,CC1CC(C)C[N+](=C2C=C(N3CCCC3)CC(C)(C)C2)C1,0,0.20024808,18582 -104207,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC1CC1,0,0.117034085,24893 -104211,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,1,0.6800102,2534 -104216,CC1CN(CCCCN2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.28809634,13338 -104221,O=S(=O)(c1ccccc1)c1nc(NC2CC2)sc1Cl,0,0.40711865,8650 -104222,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCC1,0,0.48622632,6498 -104225,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.14807354,22493 -104230,Cc1ccc(NC(=O)CN(C)C(=S)NC2CC2)cc1,0,0.19292268,19075 -104232,O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ncc(Cl)cc1Cl,0,0.050805632,28839 -104238,CC(=O)N=Nc1[nH]c(N)c2ccccc12,0,0.31013677,12369 -104242,Cc1cc(C)nc(N/N=C/c2c(C)oc3ccccc23)n1,0,0.5926884,4135 -104247,O=C(COc1ccccc1C(=O)NCc1ccccn1)Nc1ccc(Br)cc1,0,0.22814627,16736 -104256,CN1CCC(N(C)C(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1,0,0.2665808,14451 -104261,CC(C)=N/N=c1\scc(C)n1Cc1ccco1,0,0.1966997,18814 -104262,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1,0,0.5380032,5291 -104270,[O-]/C(=C(\C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1,0,0.6195525,3604 -104275,CC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1,0,0.0626495,28410 -104276,CCOC(=O)c1sc(NC(=O)CNCc2cccnc2)c(C(=O)OCC)c1C,0,0.32385173,11744 -104279,Cc1cc(C)cc(NC(=O)C(NCCN2CCOCC2)c2ccccc2)c1,0,0.21391022,17627 -104282,CC1(C)NC(=O)N(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)C1=O,0,0.19352171,19037 -104288,O=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1,0,0.30147058,12736 -104295,O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1,0,0.41375044,8414 -104301,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(N2CCOCC2)cc1,0,0.33251128,11374 -104304,Cn1cnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.22908647,16675 -104316,O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCC2,0,0.6968241,2268 -104317,CC(C)CCN(C(=S)NC(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14603452,22674 -104320,O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCO2,0,0.20113294,18511 -104322,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1,0,0.28914118,13288 -104324,Cc1c(NC(=O)C(C)OC(=O)CC2CC3CCC2C3)c(=O)n(-c2ccccc2)n1C,0,0.07738973,27693 -104326,O=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21,0,0.25025475,15370 -104331,O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccn1,0,0.44642618,7479 -104351,CN1/C(=C\C(=S)Nc2ccccc2)C(C)(C)c2ccccc21,0,0.5465199,5093 -104354,COCC(C)N=C1NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1,0,0.6613291,2846 -104361,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC(=O)NC1CCCCC1,0,0.1403541,23134 -104371,CC1(C)Cc2c(sc(/N=C/N3CCCCCC3)c2C#N)C(C)(C)N1,1,0.3591921,10348 -104377,CCOC(=O)C1CCN(CC(O)COCc2cccs2)CC1,0,0.11840947,24768 -104379,O=C(NC1CCCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.40894267,8582 -104387,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1,0,0.44516277,7514 -104390,Cc1cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.10157012,26077 -104421,Cc1noc(C)c1COC(=O)C(c1ccccc1)c1ccccc1,0,0.34593362,10844 -104428,Cc1cc(N2CCN(C)CC2)nc(=S)[nH]1,0,0.15821135,21705 -104430,CCn1c(C)c(P(c2ccccc2)c2ccccc2)[n+]2ccccc12,0,0.6491415,3031 -104434,CC1=Nc2ccc3ccccc3c2C1(C)C,0,0.42824522,7993 -104454,Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.04516685,28963 -104458,Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.1752986,20367 -104465,Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1,0,0.1521222,22190 -104476,O=C(/C=C/c1cccs1)NC1CC1,0,0.21786307,17372 -104483,Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(=O)n(C)c1=O,0,0.10186031,26056 -104499,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C,0,0.12553294,24238 -104505,CN(C(=O)c1ccc(Cl)nc1)C1(c2ccccc2Cl)CCCCC1=O,0,0.35417083,10542 -104513,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccnc2)cc1,0,0.29092208,13201 -104518,O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccncc1,0,0.5095627,5957 -104521,COc1ccc(C(=O)Sc2nncc3ccccc23)cc1,0,0.2791344,13771 -104535,O=C(c1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1,0,0.24688421,15552 -104545,O=C(NC1=NCCCCC1)c1cccc2ccccc12,0,0.23456046,16338 -104548,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC(C)C2C)s1,0,0.051363375,28825 -104554,COc1ccc(NCC(=O)N/N=C/C(C)c2ccccc2)cc1,0,0.35881114,10364 -104557,NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1,0,0.39652357,8986 -104562,O=C(OCC(=O)c1ccc[nH]1)c1ccc2ccccc2n1,0,0.21841982,17332 -104565,O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccco1,0,0.49695098,6256 -104568,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1CCCO1,0,0.07371658,27890 -104572,CCOC(=O)N/N=C(/c1ccccc1)C1CCCCC1,0,0.29887268,12845 -104589,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1,0,0.45166025,7329 -104592,CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C,0,0.31029436,12361 -104594,CCN(CC)c1nc(C)c(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)s1,0,0.67448914,2618 -104596,COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1,0,0.49537155,6291 -104601,Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12,0,0.12420296,24350 -104602,O=c1cc(CN2CCCc3ccccc32)nc2sccn12,0,0.2598084,14813 -104604,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnccn2)nc1C,0,0.3631339,10187 -104623,CN1CCN(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1,0,0.24378265,15739 -104626,O=C(N/N=C/c1ccc2ncccc2c1)c1ccco1,0,0.650038,3016 -104627,COC(=O)c1ccccc1-n1cccc1C(=O)NP(=O)(N1CCOCC1)N1CCOCC1,0,0.13272837,23714 -104632,O=C(OCC(=O)N1CCCC1=O)C1COc2ccccc2O1,0,0.093337335,26678 -104640,O=C1NC2(CCCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O,0,0.27736416,13869 -104644,O=C(CCSc1ccccc1)NC(=O)COC(=O)C1CCCCC1,0,0.12128713,24574 -104660,S=C(NCCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.45866698,7155 -104667,CC1(C)CC(=O)C(N=Nc2cc3c(cc2[N+](=O)[O-])OCCO3)=C(O)C1,0,0.40904528,8576 -104670,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1,0,0.18755388,19476 -104671,Cc1ccsc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08650967,27122 -104672,CC(NC(=O)C1CCC(C(C)(C)C)CC1)C(c1ccccc1)N1CCOCC1,0,0.20939368,17928 -104675,COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2OC)cc1,0,0.046959285,28918 -104677,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)CCC2=O)cc1,0,0.30056497,12772 -104680,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cn1N,0,0.15620326,21879 -104697,COc1ccc(/C=N/OCC(=O)N2CCCC2)c(OC)c1,0,0.16805796,20937 -104698,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.31116688,12323 -104700,O=C(Cc1c[nH]c2ccccc12)NCc1ccco1,0,0.2748669,13998 -104705,CN1/C(=C\C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)C(C)(C)c2ccccc21,0,0.6005933,3980 -104711,CCOC(=O)c1c(C)[nH]c(C2=NNC(=NC3CC3)SC2)c1C,0,0.53871995,5274 -104713,O=C(NN=C1CCCC1)C1COc2ccccc2O1,0,0.21046083,17843 -104731,Cc1cc(-n2c(C)cc(C(=O)CCl)c2C)no1,1,0.91313434,69 -104747,CN1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1,0,0.23687027,16191 -104753,O=C1CCCC(=O)C1Sc1ccc(Cl)cc1,0,0.3135863,12216 -104754,Cc1c(NP(=O)(c2ccc(Br)cc2)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.29452112,13033 -104755,O=C1NC2(CCCCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1,0,0.13552542,23504 -104756,N#C/C(=C\c1ccncc1)c1nc2c(s1)CCCC2,0,0.5483898,5053 -104757,CC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C,1,0.3985231,8923 -104760,Cc1cc(C)nc(NNC2=CC(=O)CC(C)(C)C2)n1,0,0.17740063,20209 -104764,Cc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1,0,0.033136904,29165 -104776,Cc1cc(C)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1,0,0.49695998,6255 -104783,CC(C)N(Cc1ccccc1)C(=O)CSc1nccn1C,0,0.06911868,28117 -104784,O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2,0,0.4840298,6532 -104808,N#C/C(=C(/O)c1cccs1)c1nnc2n1CCCCC2,0,0.12279637,24469 -104812,CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1,1,0.6280993,3429 -104814,OC1(c2ccccc2Cl)NN=C2CCCCCN21,0,0.2636433,14599 -104815,CC12COC3(P(=O)(c4ccccc4)c4ccccc4)CC1CCC23CP(=O)(c1ccccc1)c1ccccc1,0,0.26265836,14653 -104817,O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.12054814,24613 -104821,CCCn1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)nc2ccccc21,0,0.3506583,10668 -104823,N#Cc1cc2cc3ccccc3nc2n2c(=O)c3ccccc3nc12,0,0.8618764,293 -104827,CC(=O)N(C(C)=O)N1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O,0,0.41412863,8402 -104830,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)NC1CC1,0,0.07698759,27718 -104832,O=C(NCCCn1ccnc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.31502855,12159 -104833,COc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2,0,0.67570955,2599 -104835,O=S(=O)(c1ccccc1)c1nc(NCc2cccnc2)sc1Cl,0,0.24887723,15434 -104836,CC1CCCC(NC(=O)COC(=O)CCSc2ccccc2)C1C,0,0.058100455,28589 -104839,Cn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O,0,0.094102,26631 -104841,CCC1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1,0,0.7007402,2208 -104842,CN1CCCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.10089722,26128 -104844,O=C1CN(C(=O)CSc2nncs2)c2ccccc2N1,0,0.09771317,26370 -104848,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1,0,0.205134,18253 -104861,O=C(NC1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3,0,0.16733639,21021 -104867,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1,0,0.3180301,12014 -104869,CC1=CCCC(C)(C)C1/C=C/C(C)=N/NC(=O)c1ccncc1,0,0.2170687,17421 -104875,O=C(Cc1cccc2ccccc12)NN1C(=O)CSC1=S,0,0.15081078,22275 -104882,Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)N/N=C/c1ccncc1,0,0.45701876,7205 -104892,S=C(Nc1cccnc1)Nc1cccc2cnccc12,0,0.23273443,16439 -104905,O=C1CCN(C(=S)NCc2ccccc2)CC1,0,0.12960519,23950 -104908,O=C(NP(=O)(N1CCCC1)N1CCCC1)C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.52332747,5609 -104910,CC1CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC(C)O1,0,0.25033444,15365 -104918,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCc1ccccc1,0,0.12211217,24513 -104920,COc1ccc(NC(=S)NC2CCCCC2)cn1,0,0.18338665,19777 -104923,N#C/C(C(=S)Nc1ccccc1)=C1/NN=C(N2CCOCC2)N1c1ccccc1,0,0.5316946,5427 -104930,N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1,0,0.28445628,13503 -104931,Cc1cc(C)n(-c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)n1,0,0.0576375,28605 -104932,S=C(NCCc1ccccc1)Nc1cccc2cnccc12,0,0.24899687,15428 -104934,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCN1CCOCC1,0,0.14395091,22845 -104939,O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1,0,0.37058625,9939 -104940,O=C(NCc1ccccn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.21224415,17740 -104948,O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)CCCCC2,0,0.21602872,17494 -104951,O=C(COC(=O)/C=C/c1ccc(Br)o1)NCCCN1CCCC1=O,0,0.11768604,24831 -104953,CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.08906977,26961 -104954,COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)N2CCCCC2C)cc(C#N)c1=O,0,0.16820233,20923 -104955,CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCC2)c2ccccc21,0,0.23999053,15983 -104957,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1,1,0.84620476,414 -104961,O=C1CCC(C(=O)Nc2cccc(Oc3ccccc3)c2)=NN1,0,0.36294216,10197 -104962,O=C(NN=C1CCCCCCC1)c1ccc2ccccc2n1,0,0.33808059,11162 -104969,CCc1nc2ccccc2c(C(=O)OC2CCCCC2=O)c1C,0,0.25657868,14989 -104970,CN1CCCNc2nc3ccccc3nc21,0,0.40416172,8733 -104975,CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.06861132,28141 -104976,Cc1ccc2nc(NCc3ccccc3)c(C=NCc3cccnc3)c(=O)n2c1,0,0.5613575,4769 -104979,COc1ccc(/C=C2\N=C3CCCN3C2=O)cc1,0,0.45246765,7309 -104983,CC(=O)N1CCN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.08615823,27149 -104993,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.7200196,1899 -105000,COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1,0,0.17119831,20704 -105008,O=C(CN1CCOCC1)Nc1ccc2c(c1)CCC2,0,0.19628027,18842 -105009,CC(C)N(Cc1ccccc1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.18379629,19753 -105014,COc1ccc(CNC(=O)CSc2ncnc3ccccc23)cc1OC,0,0.37301362,9854 -105032,CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c1ccco1,0,0.38403705,9438 -105035,CN1C(=S)N2CCCN2C1c1ccccc1,0,0.21944265,17271 -105038,O=C(CSc1nnc2n1CCCCC2)Nc1ccc(N2CCOCC2)cc1,0,0.08071567,27500 -105040,O=C(NC1CCCc2ccccc21)c1cn2ccccc2n1,0,0.33970383,11097 -105042,Cc1ccc(-c2nc(NCC3CCCO3)sc2C)cc1,0,0.5758977,4480 -105054,O=C(COc1ccc(Br)cc1)NCc1cn2ccccc2n1,0,0.22309907,17037 -105056,S=C(NCc1ccccc1)Nc1ccc2cn[nH]c2c1,0,0.33612776,11236 -105062,CCOC(=O)N1CCN(C(=S)NC(=O)C2CCCC2)CC1,0,0.15308973,22096 -105063,O=C(COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12)NC(=O)NC1CCCC1,0,0.073740326,27887 -105079,COc1ccccc1N1CCN(C2=Nc3cccc4cccc2c34)CC1,0,0.89688736,120 -105080,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C,0,0.78326106,1060 -105091,COc1cc(C(=O)N2CCc3ccccc32)ccc1OCc1c(C)noc1C,0,0.5149565,5820 -105098,O=C(NC1=NCCS1)c1cc(-c2cccs2)nc2ccccc12,0,0.56931627,4612 -105105,CC1C/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)C1,0,0.18689796,19522 -105108,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1,1,0.5059077,6049 -105111,Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1,0,0.19631198,18837 -105115,CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C,0,0.466111,6954 -105117,Cc1ccc(NC2Sc3ccccc3NC2=O)cc1,0,0.5322,5416 -105122,Cn1cccc1/C=N/N1CCN(c2ccccc2)CC1,0,0.12732643,24112 -105127,Cc1cc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2n1,0,0.67544216,2605 -105135,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1,0,0.701337,2198 -105138,CC(=O)c1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1,0,0.6646314,2792 -105145,CN(C)/N=C/c1ccc(P(c2ccc(/C=N/N(C)C)o2)c2ccc(/C=N/N(C)C)o2)o1,0,0.86306584,288 -105153,O=C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0,0.17359677,20514 -105157,CCCCc1n(CC(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1C,0,0.6044624,3890 -105166,Cc1ccc(N2CCN(/N=C/C3=C(N4CCOCC4)/C(=C\c4ccccc4)CC3)CC2)cc1,0,0.70262164,2182 -105167,Cc1cc(NC(=O)C2CC2)n(-c2nc3ccccc3s2)n1,0,0.25330007,15176 -105168,CC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1,0,0.21586187,17502 -105173,O=C1CCC/C(=N/NC(=O)c2sc3ccccc3c2Cl)C1,0,0.39809045,8938 -105181,Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccnc1,0,0.29033044,13227 -105194,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.10828888,25578 -105200,Cn1c(N)c(C(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)n(C)c1=O,0,0.22347376,17013 -105204,CN1CCN(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1,0,0.2345721,16337 -105219,Cn1cnnc1SCC(=O)c1cc2ccccc2o1,0,0.20569801,18207 -105223,O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccccc1Cl,0,0.73446214,1689 -105229,CCN1C(=O)C(=C2C=C(C)N(Cc3ccco3)C(C)=C2)C(=O)N(CC)C1=S,1,0.45074064,7350 -105231,Cc1cc(C)n2nc(SCC(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)nc2n1,0,0.04732027,28907 -105232,Cc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1,0,0.58459496,4305 -105233,Fc1ccccc1N=C1Nc2cccc3cccc1c23,0,0.7255007,1819 -105237,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2C(C)N2CCCCC2)cc1,0,0.036563847,29117 -105247,C[n+]1cccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.42274138,8135 -105249,CCCn1c(N)c(NCCN2CCOCC2)c(=O)n(CC(=O)NCc2ccccc2)c1=O,0,0.15258044,22149 -105256,C=CCSc1nnc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)s1,0,0.25525838,15051 -105259,CSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.30281362,12672 -105260,O=C(NCc1cccs1)c1ccc2ccccc2n1,0,0.34293672,10956 -105261,O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1cccs1,0,0.13052242,23872 -105263,CC1CCCCC1NC(=S)NC(=O)c1cccs1,0,0.18593812,19598 -105266,CC1(C)CC(=O)C(N=Nc2ccc(-c3ccccc3)cc2)=C(O)C1,1,0.564632,4700 -105268,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.16053829,21542 -105271,c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2,1,0.87189734,240 -105273,COc1ccc(SN=C2C(C)=CC(=O)C=C2C)cc1,1,0.78339994,1059 -105282,CSc1ccc(/C=N/n2c(Cc3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.64777094,3064 -105283,Cc1nn(CC(=O)OCCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-],0,0.20475097,18279 -105285,Cn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1,0,0.39609322,9006 -105286,N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCCN1CCOCC1,0,0.51399255,5853 -105288,CC1CCC(=NNC(=O)Cc2cccn2C)CC1,0,0.14725111,22575 -105291,CC(NC(=O)Cc1ccccc1)C(c1ccccc1)N1CCOCC1,0,0.15437032,22006 -105293,CC1=C(C(=O)c2ccccc2)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1,0,0.35163525,10632 -105295,O=c1c2ccccc2sn1-c1nccs1,1,0.2455513,15643 -105303,CCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1,0,0.08392455,27289 -105304,Nc1sc2c([n+]1CCCS(=O)(=O)[O-])CCCC2,0,0.34520015,10872 -105305,CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O,0,0.21572597,17507 -105311,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)NC1CC1,0,0.077758,27668 -105315,O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccn1,0,0.7274122,1794 -105317,O=C(CNc1ccc(F)cc1F)NC(=O)NCc1ccco1,0,0.13170858,23794 -105318,S=c1[nH]ncn1/N=C/c1cccs1,0,0.31350276,12222 -105320,O=C1/C(=C/c2cccnc2)SC(=S)N1CC1CCCO1,0,0.40674713,8658 -105324,CC12CCC(C/C1=N/NC(=O)Nc1ccccc1)C2(C)C,0,0.25729325,14945 -105333,O=C(NCc1cccc2ccccc12)Nc1ccccc1,0,0.28279543,13586 -105337,O=C(NC1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.40894267,8583 -105344,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)c2C)cc1,1,0.65655327,2927 -105347,Cc1sc2nc(CN3CCOCC3)[nH]c(=S)c2c1C,0,0.45463473,7251 -105351,O=P1(NCCCn2cc[n+](Cc3nc4ccccc4[nH]3)c2)C=C(c2ccccc2)OC(c2ccccc2)=C1,0,0.7195677,1907 -105364,O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1,0,0.63775355,3244 -105369,c1cncc(CNc2ncnc3sc4c(c23)CCC4)c1,0,0.5188389,5713 -105370,FC(F)(F)c1cccc(N2CCC(N=CN3CCCCCC3)=N2)c1,0,0.206126,18174 -105376,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2C2CCCC2)c1)N1CCOCC1,0,0.14581996,22694 -105379,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1,0,0.09179913,26774 -105380,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCc2ccccc21,0,0.2308141,16561 -105384,O=C(NC1CCCCC1)c1c2c(nc3ccccc13)CCC2,0,0.37021008,9949 -105388,CN(C)S(=O)(=O)c1cccc(N2C(=O)CC3(CCCCC3)CC2=O)c1,0,0.124278,24338 -105395,c1cnc(N2CCN(c3cnccn3)CC2)nc1,0,0.26283136,14641 -105397,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3180516,12012 -105401,COCCn1c(SC2CCOC2=O)nc2ccccc2c1=O,0,0.21743295,17398 -105413,Cc1csc(SC(C)C(=O)NCC2CCCCC2)n1,0,0.20519504,18248 -105417,Cc1nc(SCC2(C)CC2(Cl)Cl)n[nH]1,0,0.1958377,18880 -105418,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.089672536,26915 -105440,Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1-c1ccccc1,0,0.4948365,6307 -105443,Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.07654541,27735 -105447,CCOC(=O)c1c(NC(=S)NCC2CCCO2)sc(C)c1C,0,0.4621397,7060 -105449,O=C(c1ccc(N2CCOCC2)cc1[N+](=O)[O-])N1CCOCC1,0,0.09005758,26887 -105452,CC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O,0,0.0588914,28562 -105454,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncn[nH]1,0,0.15250771,22154 -105457,CC(=O)N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1,0,0.09485515,26567 -105461,O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCC1CCCCC1,0,0.28622282,13419 -105462,O=C1CSc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2N1,0,0.16294947,21362 -105468,COCCN1Cc2cc(=O)n3c([nH]c4ccccc43)c2C1=N,0,0.40318534,8755 -105472,O=C(NC1CCCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2,0,0.25624424,15009 -105473,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16525796,21185 -105482,Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2,0,0.31888813,11976 -105486,FC(F)(F)c1nnc2n1N=C(c1cccs1)CS2,0,0.25091094,15333 -105495,CC(=O)c1ccc(-c2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.26883778,14312 -105499,O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22166789,17128 -105502,Cc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,0,0.07542304,27800 -105503,Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)nnc1-c1ccncc1,0,0.09719964,26400 -105504,O=C(CCCc1cccs1)Nc1ccc2c(c1)OCO2,0,0.20700419,18111 -105506,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCCc1ccc(F)cc1,0,0.17164981,20665 -105517,O=C(COC(=O)CCc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.13130063,23822 -105525,O=C(c1ccccn1)N1CC=C(c2ccccc2)CC1,0,0.2259759,16874 -105527,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCO1,0,0.07991455,27552 -105528,O=C(COC(=O)C1CCCC1)NCc1ccc(Cl)cc1,0,0.08807541,27015 -105530,O=C(COC(=O)c1ccc[nH]c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.11603202,24970 -105531,Cc1csc(NC(=O)CCC(=O)c2cccs2)n1,0,0.17331897,20537 -105540,Cn1c(=O)c(C(=O)CN2CC(=O)Nc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.3620293,10227 -105544,O=C(c1ccc(OCC2CCCO2)cc1)N1CCc2ccccc2C1,0,0.16884728,20880 -105546,c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)nc1,0,0.6880007,2405 -105554,CN(C)C(CNc1ncnc2sc3c(c12)CCCCC3)c1ccco1,0,0.58856624,4221 -105555,CCc1onc(C)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.18286808,19814 -105572,Cc1csc(NC(=O)c2ccc(N3CCCC3=O)cc2)n1,0,0.21034776,17857 -105582,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1cccnc1[N+](=O)[O-],0,0.33584818,11251 -105590,O=C(CN1CCCC1)Nc1ccccc1Sc1ccccc1,0,0.33747172,11181 -105591,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(=O)n2ccsc2n1,0,0.16687746,21051 -105592,Cc1ccc(NC(=O)C(NCc2ccccn2)c2ccccc2)cc1,0,0.25306156,15194 -105595,O=C(O)c1oc2ccccc2c1CSCc1ccccc1,0,0.33568466,11256 -105599,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccco2)CC1,0,0.18979877,19315 -105603,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(c1ccccn1)C1CCCCC1,0,0.08538122,27196 -105609,O=S(=O)(c1ccc2nnn(O)c2c1)N1CCCCC1,0,0.2247519,16949 -105623,Cc1cc(C2=NNC(=NCCc3ccccc3)SC2)c(C)n1CC1CCCO1,0,0.50389594,6096 -105633,O=C(Cn1cnc2ccccc2c1=O)N1CCc2ccccc2C1,0,0.15141244,22237 -105637,COC(=O)c1cc(COC(=O)c2nc3nc(C)cc(C)n3n2)oc1C,0,0.24550796,15647 -105639,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.18658088,19551 -105647,O=C(OC1CCOC1=O)c1cc(-c2cccs2)nc2ccccc12,0,0.42615756,8046 -105652,Cc1ccc2nc(CSc3nnc4ccccn34)cc(=O)n2c1,0,0.2251312,16921 -105653,Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1,0,0.7789246,1116 -105657,O=C(NC1=NCCS1)c1ccc(N2CCCC2=O)cc1,0,0.11996498,24647 -105660,Cc1cc(C)n2nc(SCC(=O)NC(=O)NCc3ccco3)nc2n1,0,0.112282455,25257 -105666,CC1CC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.4595544,7123 -105667,N#Cc1c(N2CCN(c3ccc(F)cc3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C1CC1,0,0.75642204,1366 -105669,Cc1noc(C)c1COc1ccc(CC(=O)NC2CCCCCC2)cc1,0,0.18863171,19402 -105673,Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1=O,0,0.46787962,6916 -105680,O=C(CSc1ncccn1)Nc1ccc2c(c1)CCC2,0,0.15445411,21998 -105682,CCn1c(C)nc2cc(C(=O)NNC(=O)c3ccc(Cl)nc3)ccc21,0,0.28374594,13537 -105688,CCOc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.06410168,28350 -105702,CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1C,0,0.3118546,12297 -105719,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.1461839,22660 -105720,Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.071234144,28022 -105722,CCn1c(SCc2cc(=O)n3ccsc3n2)nc2ccccc21,0,0.51766384,5746 -105727,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccncc3)cc2)n1,0,0.34697333,10809 -105728,O=C(CCc1nc2ccccc2s1)Nc1cccnc1,0,0.2910512,13192 -105739,O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1,0,0.41599312,8348 -105741,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.16683297,21055 -105746,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(Cl)s1,0,0.09045417,26859 -105748,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2c(c1)OCCO2,0,0.5849199,4298 -105765,O=C(Nc1ccc(F)cc1)C(NC1CCCCC1)c1ccccc1,0,0.18335085,19779 -105771,C(=N/Nc1nc2ccccc2[nH]1)\C1CCCCC1,0,0.22741865,16789 -105773,O=C(N/N=C1/CCc2ccccc21)C1CC1,0,0.1354714,23515 -105777,O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1,0,0.3793829,9597 -105783,COc1ccccc1OCCC(=O)NCc1ccc2c(c1)OCO2,0,0.1712253,20700 -105785,O=C1CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c2ccccc2N1,0,0.11488386,25049 -105797,Cn1nnnc1SCc1cccc2ccccc12,0,0.23132797,16531 -105806,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2,0,0.13248248,23738 -105811,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1c(F)cccc1F,0,0.59241784,4137 -105813,C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1,0,0.5323826,5408 -105815,CCOC(=O)c1c(NC(=O)CN2C(=O)CN(C)C2=O)sc(C)c1C,0,0.22143547,17139 -105819,O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCC1,0,0.3065461,12515 -105824,CN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1,0,0.5897669,4192 -105829,O=C(CCC(=O)N1CCOCC1)c1ccc(F)cc1,0,0.05372093,28748 -105830,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCCCC1,1,0.3135555,12218 -105833,Cc1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.069927886,28077 -105841,O=C(COC(=O)/C=C/c1cccs1)NC(=O)Cc1ccccc1,0,0.2259042,16878 -105845,Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)o1,0,0.41955894,8240 -105846,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CCCC(=O)C3)cc2)n1,0,0.20060733,18559 -105852,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(OCc2ccccc2)cc1,0,0.38369504,9448 -105855,Cc1noc(C)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.15132849,22243 -105858,O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1,0,0.1391595,23223 -105859,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CC1,0,0.08176963,27424 -105864,C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1cccnc1,0,0.23704277,16181 -105865,COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1,0,0.35982642,10317 -105866,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09023466,26874 -105872,O=C(c1ccccc1Br)N1CCCSC1=Nc1ccccc1,0,0.37026465,9947 -105876,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCC1CCCO1,0,0.11397563,25124 -105886,O=C(CCc1c[nH]c2ccccc12)NCC1COc2ccccc2O1,0,0.17767555,20195 -105891,CC(=O)c1c(C)[nH]c(C2=NNC(=NCc3ccccc3)SC2)c1C,0,0.6435101,3148 -105898,CC1(C)CC(NCCN2CCN(C3=CC(=C(C#N)C#N)CC(C)(C)C3)CC2)=CC(=C(C#N)C#N)C1,0,0.4202073,8215 -105900,O=C(N/N=C/c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.34650135,10824 -105902,Cc1cc(C)n2nc(SCc3nnc(-c4cccs4)o3)nc2n1,0,0.21427843,17606 -105911,CCc1nnc(NC(=O)CCCSc2nc3ccccc3[nH]2)s1,0,0.32557574,11664 -105915,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccco1,0,0.4778102,6682 -105920,Cc1cccc(OCCC(=O)Nc2nnc(C)s2)c1,0,0.12606479,24200 -105923,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC(=O)CN1CCCC1=O,0,0.16242303,21399 -105926,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NC1CC1,0,0.22874045,16701 -105929,O=C1CN(C(=O)COC(=O)c2ccc[n+]([O-])c2)c2ccccc2N1,0,0.14225084,23002 -105931,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.18064137,19985 -105939,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.100337274,26176 -105942,O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12,0,0.3209566,11888 -105943,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)C1=O,0,0.10997822,25436 -105944,CC1=NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(F)cc1,0,0.17351726,20523 -105955,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1,0,0.16933638,20844 -105959,c1ccc2c(c1)CC/C2=N/Nc1nc2ccccc2[nH]1,1,0.51345736,5862 -105962,Cc1nc(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)sc1C(=O)N(C)C,1,0.7607266,1311 -105964,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.14081599,23102 -105984,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.07771343,27671 -105986,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2ccncc2)cc1,0,0.35744897,10420 -105991,O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)N1CCCC1,0,0.70671916,2106 -105992,O=C(NNC(=S)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccncc1,0,0.22503413,16926 -105997,O=C(CNCc1ccccn1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.20393075,18335 -106001,CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12,0,0.19279364,19088 -106007,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1C1CCCCC1,0,0.19627911,18844 -106009,CCOc1ccc(NC(=O)CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1OCC,0,0.3792991,9602 -106014,CC(Sc1nnc(-c2ccco2)o1)C(=O)NCCC1=CCCCC1,0,0.104273036,25860 -106022,Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(C4CCCCC4)cc3)cc(C(F)(F)F)c12,1,0.5316184,5429 -106027,CCOP(=O)(c1ccccc1)C1(C#N)CC1,0,0.27318123,14080 -106032,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1,0,0.090501115,26856 -106056,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccco2)o1,0,0.10239592,26008 -106060,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NCC1CCCO1,0,0.042296816,29028 -106065,COC(=O)c1ccc(/C=N/OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.18596019,19596 -106068,O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.026514478,29222 -106077,Cc1ccc(Cl)c(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.17391375,20494 -106079,Cc1ccc(SCCC(=O)N/N=C/c2ccncc2)cc1,0,0.2867822,13397 -106086,CC(C(=O)NC1CCCC1)N1CCN(Cc2ccccc2)CC1,0,0.2002246,18584 -106091,COc1ccc(NC(=O)C2CCCC2)cn1,0,0.23486559,16319 -106103,Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N3CCOCC3)c12,0,0.53970397,5246 -106107,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.42844498,7983 -106144,CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1,0,0.21914423,17288 -106149,O=C(NP(=O)(N1CCOCC1)N1CCOCC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,1,0.3201312,11928 -106152,CN1CCOC(=O)/C1=N/Nc1cc(Cl)ccc1Cl,0,0.44682384,7466 -106154,C=Cn1ccnc1P(O)(=S)c1nc(C)c(CCOC(C)=O)s1,0,0.28551307,13456 -106168,O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2CCOCC2)cc1,0,0.2762987,13923 -106173,C=CCn1c2[n+](c3ccccc3c1=O)CCCCC2,0,0.22350958,17011 -106174,O=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1,1,0.54977626,5022 -106175,O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2,0,0.547382,5073 -106177,Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccco1,0,0.17766741,20196 -106181,O=C1CCC/C(=N\NC(=O)c2ccc(COc3ccccc3-c3ccccc3)cc2)C1,1,0.6226658,3549 -106186,COc1ccc(-n2c(=O)c(CCC(=O)N(C)Cc3ccccc3C)nc3ccccc32)cc1,0,0.35226968,10615 -106189,O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)sc1-c1ccccc1,0,0.77215356,1178 -106191,CC1(C)CC(=O)C/C(=N\NC(=S)NCc2ccccc2)C1,0,0.19080646,19237 -106192,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1,0,0.10916569,25513 -106196,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1,0,0.28896388,13294 -106202,O=c1cc(CSc2ccc([N+](=O)[O-])cc2)nc2sccn12,0,0.3988856,8903 -106203,Cn1c(N)c(C(=O)COC(=O)c2ccccc2NCc2ccco2)c(=O)n(C)c1=O,0,0.17547813,20352 -106205,O=[N+]([O-])c1ccc(-c2nnc(CNC3CCCC3)o2)cc1,0,0.2085341,17997 -106206,Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1,0,0.24267143,15812 -106208,Cc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.25518653,15053 -106216,C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.05278515,28780 -106227,Cc1ccc2c(CC(=O)NCC(C)(C)N3CCOCC3)coc2c1,0,0.18331188,19787 -106228,Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)o1,0,0.49615443,6275 -106230,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2oc3ccccc3c2C)c(=O)[nH]c1=O,0,0.300112,12800 -106232,C(=N/NC1=NCCCCC1)\c1c[nH]c2ccccc12,0,0.554143,4938 -106236,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(C(=O)c2ccccc2)cc1,0,0.24876723,15443 -106238,Cc1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.06895013,28127 -106245,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1-c1ccccc1,0,0.25929472,14837 -106250,O=C(OCC(=O)N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.10087644,26132 -106252,O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1,0,0.09336214,26675 -106256,CCN1CCCC1CNCC(O)COc1ccc(C(C)(C)C)cc1C,1,0.52953863,5466 -106259,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NC1CCCCC1,1,0.13946357,23203 -106260,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2,0,0.119634055,24672 -106265,CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.51510996,5815 -106271,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.6029252,3936 -106273,CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,0,0.19677782,18810 -106276,Cc1nc(N)sc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.300743,12764 -106282,O=C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.1329184,23702 -106285,O=C(C1CC2C=CC1C2)N1CCN(c2ccccc2)CC1,0,0.22540481,16909 -106286,CCOC(=O)N1CCC(=NNc2nc(C)cc(=O)[nH]2)CC1,0,0.091912195,26765 -106290,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O,0,0.24326763,15771 -106302,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)noc3C)CC2)c(C)c1,0,0.14944178,22385 -106312,C=CCn1c(SCC2CCCCO2)nc2sc(CC)cc2c1=O,0,0.23731358,16162 -106313,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccccc1,0,0.15614714,21882 -106314,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)no1,0,0.069258526,28108 -106317,O=C(Cn1nnc2ccccc21)OCc1ccccc1,1,0.21703222,17428 -106319,CC1(C)CC(=O)C(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)C1,0,0.18569152,19619 -106335,Cc1ccc(N2C(=O)N(CC(=O)N3CCOCC3)C(=O)C2C)cc1,0,0.05363492,28750 -106342,Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)nc12,1,0.72738034,1796 -106346,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1N1CCOCC1,0,0.1570327,21810 -106347,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.09684945,26426 -106351,O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2ccsc2n1,0,0.22240725,17077 -106353,CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2nc1CC,0,0.4464279,7478 -106355,Cc1c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.34262297,10966 -106369,CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1,0,0.2324017,16464 -106370,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.27850458,13799 -106371,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.07213975,27968 -106375,O=C(CNC(=O)COc1ccccc1)NCCc1ccccn1,0,0.048975576,28877 -106377,O=C(COC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)NC(=O)NC1CCCC1,0,0.05079485,28840 -106378,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1,0,0.10962449,25471 -106391,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)C1,0,0.08252388,27369 -106399,Cc1sc2ncnc(OCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.45495728,7245 -106402,Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12,1,0.7065992,2110 -106405,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCO2,0,0.34377646,10921 -106409,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccnc1,0,0.16062768,21539 -106410,O=C(CN1CCc2ccccc2C1)NCC(=O)Nc1ccc(F)cc1,0,0.15397851,22033 -106416,O=C(COC(=O)C1CC1)Nc1ccc2c(c1)OCO2,0,0.0571995,28622 -106420,Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.06029163,28510 -106437,CN(C)C(CNC(=O)c1oc2ccccc2c1CSc1ncn[nH]1)c1ccco1,0,0.6202335,3591 -106441,O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1n[nH]c(=S)o1,0,0.50865483,5984 -106443,COc1cc(C(=O)N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc(OC)c1OC,1,0.57657963,4457 -106446,O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1,0,0.28667948,13401 -106458,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)n2ccsc2n1,0,0.21857838,17319 -106470,Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1Cc1cccs1,0,0.27057317,14215 -106484,O=C1OCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1,0,0.19860579,18686 -106485,CC(C)CC1NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O,0,0.29323995,13098 -106488,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1,0,0.16623135,21106 -106505,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12,0,0.28153002,13668 -106515,COCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccncc1,0,0.1924498,19112 -106524,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccccc3)cc2)n1,0,0.12856248,24041 -106528,CCOc1ncccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.24621598,15596 -106552,OC(c1nnc(-c2ccccc2)o1)c1cccs1,0,0.24918099,15420 -106557,C(\CCc1ccccc1)=N/Nc1nc2ccccc2[nH]1,0,0.6359768,3268 -106560,CN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21,0,0.33016232,11479 -106567,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.40856087,8594 -106569,O=C(Cc1c(F)cccc1Cl)Nc1ccc(-n2cnnn2)cc1,0,0.2689804,14305 -106586,S=c1nc(C2CC2)n(-c2ccccc2)[nH]1,0,0.21629551,17474 -106597,O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12574707,24219 -106622,CC(C1CC2CCC1C2)n1c(-c2cccs2)n[nH]c1=S,0,0.16968274,20811 -106623,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C1CC1,0,0.41453564,8387 -106632,O=C(CCCSc1nc2ccccc2[nH]1)NC1CCCCC1,0,0.16404468,21288 -106634,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1,0,0.15933645,21630 -106635,CN1CCN(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.10256746,25986 -106637,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1,0,0.14640072,22637 -106644,Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccccc2)cc1,0,0.19192696,19151 -106650,S=C(NCc1ccco1)NCC(c1ccco1)N1CCCCC1,0,0.2378384,16123 -106655,O=C(CSc1nncs1)NC(=O)NC1CCCC1,0,0.07864537,27626 -106665,CCn1c2ccccc2c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc21,0,0.14574985,22700 -106667,CC1CCc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)csc2C1,0,0.31270388,12258 -106703,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.13626015,23458 -106704,Cc1cc(C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(C)n1CC(F)(F)F,0,0.17285497,20580 -106716,O=C(CNCc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.1560696,21892 -106717,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)s1,0,0.43528777,7768 -106719,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.18156965,19917 -106733,CCc1nc2ccccc2n1CC(=O)Nc1cc(C)on1,0,0.19562262,18894 -106734,CN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccco1,0,0.3662639,10082 -106741,O=C(CSc1nnc2ccccn12)NCc1ccco1,0,0.12976705,23936 -106744,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccn1,0,0.2718743,14136 -106748,CCN(CC(=O)NCc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1,0,0.22787873,16763 -106752,O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.065605536,28287 -106761,Cn1nc(C(=O)Oc2cc(=O)n(C)c3ccccc23)c2ccccc2c1=O,0,0.27096787,14182 -106768,CCn1c2ccccc2c2cc(NC(=O)c3cc(C)on3)ccc21,0,0.83475673,499 -106770,O=C(COc1ccc(Oc2ccccc2)cc1)NCc1cn2ccccc2n1,1,0.38792428,9311 -106781,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCCN1CCOCC1,0,0.6637249,2813 -106782,O=C(N/N=C/c1ccsc1)C1CC1,0,0.32242015,11816 -106785,CN1CCC(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.08474456,27238 -106787,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc12,0,0.13972844,23185 -106792,CN1CCc2nc(NC(=O)COc3ccc4ccccc4c3)sc2C1,1,0.41875386,8272 -106794,Cc1ccc2nc(NC(=O)COC(=O)c3ccccn3)sc2c1,0,0.2715214,14150 -106798,CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2,0,0.37253892,9874 -106800,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CC(c1ccccc1)c1ccccc1,0,0.16575754,21139 -106804,CC(C)(CNC(=O)COc1ccccc1Cc1ccccc1)N1CCOCC1,0,0.16922472,20855 -106808,CN1CCN(c2ccc(Cl)cc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1,0,0.3169379,12069 -106816,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1ccc(N=Nc2ccccc2)cc1,0,0.406381,8674 -106817,CC(C)N=C(NS(=O)(=O)NC(=O)c1ccccc1)c1ccccc1,0,0.2605538,14768 -106822,S=C(NCc1ccccc1)N1CCc2ccccc2C1,0,0.14778924,22520 -106831,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC1CCS(=O)(=O)C1,0,0.03608241,29127 -106841,O=C(NN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.24517266,15666 -106842,O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.74298674,1554 -106850,CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.11341582,25173 -106858,COCCN(C(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26450253,14546 -106863,CC1CCN(Cc2nc(Cl)c3c4c(sc3n2)CCC4)CC1,0,0.7462384,1500 -106866,CC(=O)Nc1sc2c(c1CN1CCCC1)CCCC2,0,0.31549752,12139 -106870,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN1C(=O)c1cccs1,0,0.10187589,26052 -106873,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2)c1C,0,0.25696132,14964 -106875,Cc1cc(=O)oc2cc(Oc3ncccc3[N+](=O)[O-])ccc12,0,0.48019812,6626 -106877,Cc1nc(SCC(=O)NC(=O)NC2CCCCC2)nc(C)c1C,0,0.09429765,26611 -106881,S=C(NCc1ccccc1)NNc1ccccc1,0,0.41867426,8276 -106882,O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1,0,0.14615113,22664 -106891,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.10401058,25882 -106899,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cn1,0,0.24232043,15839 -106902,O=C(CSc1ccc2c(c1)OCCO2)NCc1ccccc1,0,0.22079282,17177 -106903,COc1ccc(CNC(=S)Nc2ccc(-c3ccccc3)cc2)cc1,0,0.6840573,2477 -106916,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccc[n+]([O-])c1,0,0.41536266,8362 -106920,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccs1,0,0.22743177,16786 -106925,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccnc1Cl,0,0.31062654,12346 -106930,COc1ccc(CCNC(=O)c2c([S-])n(-c3ccc(C)cc3)c3cccc[n+]23)cc1,0,0.7074105,2095 -106931,O=C(COc1ccccc1Cc1ccccc1)NCCCN1CCOCC1,0,0.11841439,24767 -106935,O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.029213987,29201 -106938,CC1CCc2c(cnc3ncnn23)C1,0,0.19243419,19113 -106942,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.10281771,25966 -106945,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)no1,0,0.20633581,18161 -106947,Cc1ccc(S(=O)(=O)/N=c2\ccc(Cl)cn2C(F)F)cc1,0,0.40687773,8654 -106950,O=C(NC1=NCCS1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,1,0.22290915,17047 -106952,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCn1ccnc1,0,0.10748806,25635 -106955,Cc1c(C(=S)NC(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,0,0.17297824,20568 -106960,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.18137327,19934 -106961,COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1,0,0.8296562,550 -106966,O=C(CN1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1Cl,0,0.16277519,21375 -106972,O=C(NCC1CCCO1)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.21043375,17844 -106977,O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1,0,0.35657415,10462 -106987,CC(OC(=O)c1ccncc1)C(=O)NC1CCCC1,0,0.09954608,26228 -106995,N#C/C=C(/c1ccc(F)cc1)N1CCOCC1,0,0.16908191,20865 -106999,O=C(NC1CCCCCC1)c1ccc(=O)n(Cc2ccccc2)n1,0,0.1256932,24227 -107008,CC(=O)c1ccc(N=C2SCCCN2C(=O)C2CCCCC2)cc1,0,0.19131362,19201 -107010,COc1ccc(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.103994325,25884 -107017,Cc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)s1,0,0.61865777,3624 -107018,O=C(COC(=O)c1ccco1)NC(c1ccccc1)c1ccccc1,0,0.20409988,18321 -107019,S=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.14137988,23063 -107041,CCn1c(C)nc2cc(C(=O)N3N=C(CCOC)CC3(O)C(F)(F)F)ccc21,0,0.32509354,11689 -107042,O=C(CCNC(=O)c1ccco1)Nc1ccccc1N1CCOCC1,0,0.08543164,27193 -107043,O=C1/C(=C/c2ccncc2)N=C2CCCCCN12,0,0.22649558,16844 -107052,Nc1sc(-c2ccccc2)n[n+]1Cc1cccc2cccnc12,0,0.72010493,1897 -107054,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1,0,0.7403577,1590 -107062,Cc1cc(C[n+]2ncsc2N)c2ncccc2c1,0,0.5190722,5706 -107070,CC1(C)CC(=O)C(N=Nc2cccnc2)=C(O)C1,0,0.19926809,18641 -107089,Cc1cc(C2=NNC(=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1CC1CCCO1,0,0.43587583,7753 -107096,O=C(CCCc1c[nH]c2ccccc12)NCC1COc2ccccc2O1,0,0.19916484,18653 -107099,CC(C(=O)NCC1CCCCC1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.08444675,27258 -107107,O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13041402,23881 -107128,COc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.06729368,28207 -107132,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.06394615,28357 -107137,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncnc3sccc23)CC1,0,0.5727645,4542 -107138,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.12512839,24272 -107139,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NC1CCCC1,0,0.11281819,25212 -107143,Cc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1,0,0.42167804,8172 -107147,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CCCCC2)c1,0,0.20888455,17971 -107149,CC1CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)CC(C)O1,1,0.14014907,23157 -107154,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.29800057,12887 -107164,O=c1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sccn12,0,0.36720946,10056 -107166,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)oc2ccccc12,0,0.36978716,9965 -107178,CCOc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,1,0.19313554,19059 -107180,O=C(OC1CCCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.1945138,18975 -107182,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1,1,0.53658813,5318 -107187,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.30188,12720 -107200,CN(C)C(CN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.40478754,8714 -107209,COc1cccc(/C=C/C(=O)N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)c1OC,0,0.5467235,5089 -107214,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2COc3ccccc3O2)c1,0,0.2821526,13624 -107216,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.08525136,27201 -107217,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.19208105,19135 -107220,Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)no1,0,0.04060685,29061 -107226,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC2)cc1,0,0.088181056,27010 -107229,CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21619514,17482 -107256,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.6351348,3284 -107257,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.61406946,3717 -107259,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCC2)c1,0,0.16895165,20871 -107261,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.03533672,29138 -107271,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.5704238,4597 -107276,CN1CCN(S(=O)(=O)c2ccc(N3CCc4ccccc4C3)nc2)CC1,0,0.27159256,14148 -107279,O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.113132045,25192 -107281,COc1cc(/C=C/C(=O)N2CCN(C)CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.4720328,6817 -107287,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)n(C)c1=O,0,0.1564224,21859 -107292,O=c1[nH]c(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12,1,0.77728736,1137 -107298,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(C(=O)O)cc1,0,0.30648264,12520 -107300,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1,0,0.34388492,10915 -107301,CN(C)Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1175683,24840 -107310,O=c1[nH]c(CN2CCN(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c12,0,0.7905493,966 -107312,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1ccncc1,0,0.20648833,18153 -107315,CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=S,0,0.16923149,20854 -107319,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.09016752,26879 -107324,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(C3CC3)c2C)cc1,0,0.24942714,15407 -107335,N=c1occ(C(=O)c2cc(F)ccc2O)cc1C(=O)NC1CCCCC1,0,0.3182436,12002 -107341,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C1CC1,0,0.17818598,20159 -107343,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1,0,0.14160323,23048 -107344,CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C1CCS(=O)(=O)C1,0,0.094203,26618 -107350,Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1,0,0.6617212,2840 -107353,Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C(c3ccco3)C2)cc1,0,0.41002917,8531 -107355,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.054333743,28719 -107357,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.086193584,27147 -107370,O=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21,0,0.10272632,25975 -107371,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.056070436,28660 -107372,O=C(c1cccc(-c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.7086775,2083 -107383,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12,0,0.50896555,5972 -107385,CCN(CC(=O)Nc1ccccc1-c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,1,0.63267785,3334 -107386,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10566314,25763 -107393,Cc1cc2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.24561718,15637 -107396,CC(C)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.33679545,11208 -107403,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.06489878,28324 -107404,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CCS(=O)(=O)C1,0,0.061040264,28480 -107405,O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1,0,0.093361914,26676 -107409,Cc1c(NS(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.1297181,23940 -107420,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1Cl,0,0.12095507,24590 -107428,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCCCC1,0,0.10479263,25823 -107435,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1CCc1ccc(F)cc1,0,0.31399682,12201 -107437,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C1CC1,0,0.10302185,25946 -107440,CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.18072917,19979 -107441,O=C(CN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12716323,24130 -107442,COc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.26600644,14481 -107444,CSCc1nc2sc(C(=O)Nc3nc(C)cs3)c(C)c2c(=O)[nH]1,0,0.64919055,3030 -107446,O=C(OCC(=O)N1CCc2ccccc21)c1ccc[nH]c1=O,0,0.117019795,24895 -107448,COc1ccc(CC(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.08355206,27315 -107451,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.7565567,1365 -107463,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NCc1ccccc1,1,0.31732324,12049 -107466,CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.37404862,9816 -107470,Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)[nH]c1=O,0,0.21449786,17591 -107478,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12817435,24058 -107488,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCCCC2)cc1,0,0.23794635,16115 -107496,CC(OC(=O)CCc1nc2ccccc2[nH]c1=O)c1ccccc1,0,0.2069673,18118 -107498,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC(Cc3ccccc3)CC2)cc1,0,0.06828467,28153 -107500,O=C(O)/C(=C\c1cccs1)Sc1nnc(-c2ccc(F)cc2)o1,0,0.25864848,14870 -107511,Cc1ccc(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,1,0.22475263,16948 -107512,CCOC(=O)C1=C(N)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1,0,0.20900613,17962 -107513,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.116288714,24942 -107515,O=S(=O)(c1ccc(N2CCCCCC2)nc1)N1CCCC1,0,0.25184566,15266 -107519,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16838329,20914 -107524,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1,0,0.1291093,23992 -107536,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1,0,0.24274588,15810 -107555,Cn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.062278982,28428 -107563,CN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.3273828,11600 -107592,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1,0,0.120459504,24620 -107594,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1cccs1,0,0.12179163,24535 -107598,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2cc(C)on2)c1,0,0.08682263,27107 -107604,O=C(CSc1n[nH]c(=O)n1C1CC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.23909412,16050 -107617,CCCn1c(SCc2nc3ccccc3s2)n[nH]c1=O,0,0.31704658,12067 -107623,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl)C1CCCCC1,0,0.05886375,28563 -107638,COc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,1,0.14523414,22739 -107646,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1cccs1,0,0.10845202,25566 -107649,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccco1,0,0.17817992,20160 -107650,Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.13414048,23621 -107659,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.048630852,28882 -107661,CC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1,0,0.16190359,21440 -107663,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2c1=O,0,0.34022212,11074 -107664,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)C1COc2ccccc2O1,0,0.26996493,14254 -107684,COc1cc(/C=C/C(=O)OCC(=O)NC2CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.10782592,25611 -107693,O=C(CSc1n[nH]c(=O)n1C1CC1)NCc1ccccc1,0,0.07566998,27791 -107694,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1N1CCOCC1,0,0.19174123,19163 -107696,O=C(CCN=C1NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1,0,0.16934031,20843 -107700,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1,0,0.20784175,18038 -107705,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1C,0,0.067822255,28187 -107706,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1,0,0.19674475,18812 -107708,O=C(CSc1nncs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.122950435,24457 -107709,O=C(NCc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.11633443,24941 -107714,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1,0,0.1820025,19877 -107725,CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1,1,0.18228205,19861 -107729,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.053414397,28756 -107731,NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.15493527,21974 -107733,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1,0,0.077347256,27695 -107737,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCCC2)c1,0,0.09319761,26687 -107738,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1,0,0.39638543,8990 -107739,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NC1CCCC1,0,0.14735164,22557 -107744,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.10398212,25887 -107750,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCCCC1,0,0.12970261,23941 -107761,Cc1csc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)n1,0,0.2980529,12882 -107762,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.21187891,17767 -107777,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cnccn3)c2)cc1Br,0,0.35509476,10506 -107781,Cc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C,0,0.11644153,24936 -107784,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.13869596,23265 -107804,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.13548732,23510 -107813,O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1,0,0.18204308,19872 -107815,Cc1noc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.17279595,20588 -107840,O=C(CSc1ncnc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.3914388,9165 -107849,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/C2CCCCC2)c1,0,0.24399933,15729 -107854,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(OCC2CCCO2)cc1,0,0.18047458,19996 -107856,c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1,0,0.32600093,11648 -107884,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1,0,0.43734437,7710 -107904,COC(=O)CN=Cc1c(O)n(-c2ccc(Cl)cn2)c(=O)c2ccccc12,0,0.24163379,15886 -107905,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)C1CC1,0,0.15151705,22229 -107906,Cc1sc2ncnc(Sc3ccccc3C(=O)O)c2c1C,0,0.5498395,5018 -107918,Cn1c(N)c(C(=O)COC(=O)C2CCCC2)c(=O)n(C)c1=O,0,0.073446326,27910 -107920,O=C(N/N=C/c1ccncc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.29492605,13019 -107924,COc1ccc2c(c1)CCCC21SC(NC(C)=O)=NN1C(C)=O,0,0.22169587,17126 -107926,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.054017577,28733 -107927,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCC1,0,0.13262857,23725 -107939,O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.069320016,28106 -107942,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.09067472,26849 -107944,CC1(C)CC(N=Cc2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)CC(C)(C)N1,0,0.5403636,5235 -107949,CC(NC(=O)COc1ccccc1)C(c1cccs1)N1CCCC1,0,0.07809909,27653 -107952,O=C(N/N=C/c1cccnc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.62670827,3466 -107967,Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccs3)csc2n1,0,0.7329784,1709 -107968,CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc(OC)cc2)C1C,0,0.40553027,8702 -107969,CCCn1c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)n[nH]c1=O,0,0.17794041,20178 -107979,Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)nc2n1,0,0.1142081,25105 -107981,COc1ccc(CCNC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14785776,22514 -107983,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCN1C(=O)c1cccs1,0,0.09364489,26655 -107989,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCCCC1,0,0.086869955,27102 -107997,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccnc1,0,0.42085347,8196 -108000,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1CCCC1,0,0.12068571,24604 -108004,COc1cc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.47522128,6741 -108008,O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13872427,23259 -108012,O=C(Nc1nc(-c2ccccn2)cs1)C12CC3CC(CC(O)(C3)C1)C2,0,0.28250638,13602 -108017,O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,0,0.20583197,18194 -108028,Nc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n[nH]1,0,0.110347554,25405 -108030,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC(C)C3CC4CCC3C4)c2)cc1,0,0.06582451,28276 -108036,CC1CCc2sc(-c3n[nH]c(=S)o3)cc2C1,0,0.25642186,14996 -108043,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCC1CCCO1,0,0.10860732,25557 -108047,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1,0,0.2457286,15628 -108048,COC(=O)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.061640482,28452 -108059,O=C(CSc1ncccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.08070106,27501 -108060,O=C1NC(Cc2ccccc2)C(=O)N1CC(=O)N1CCCc2ccccc21,0,0.16182223,21446 -108063,COc1ccccc1N1CCN(c2cnccn2)CC1,0,0.25857574,14875 -108070,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CCCCC3)cc2)cc1,0,0.045384996,28953 -108073,CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.23882933,16068 -108075,O=C(COC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.049418997,28868 -108081,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12,0,0.1402707,23143 -108082,Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccccc3)CC2)n1,0,0.43945062,7655 -108083,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CC(=O)N(Cc2ccco2)C1,0,0.3797417,9582 -108087,O=C(CSc1ncccn1)NC1CCCc2ccccc21,0,0.13036361,23886 -108089,Cn1c(N)c(N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.20866677,17989 -108095,O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCCO2,0,0.25726044,14948 -108103,COc1ccc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1,0,0.69786197,2249 -108113,C=C1c2ccccc2NC(=S)N1Cc1ccc2c(c1)OCO2,0,0.55251247,4959 -108124,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(c1ccccn1)C1CCCCC1,0,0.14106631,23080 -108126,Cc1c(NS(=O)(=O)c2cc(NC(=O)CCN3CCCC(C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.10808019,25596 -108136,O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3,0,0.50626236,6040 -108144,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.25035626,15363 -108146,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1OC,1,0.81494564,693 -108148,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C1CC2CCC1C2,0,0.07994118,27549 -108154,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.19052312,19258 -108162,CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.2965358,12949 -108170,O=C(O)c1nn(CC(=O)N2CCCCCC2)c(=O)c2ccccc12,0,0.037143007,29109 -108172,O=c1[nH]c(-c2cccnc2)nc2sc(-c3ccccc3)cc12,1,0.76496106,1267 -108186,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)no1,0,0.06449632,28337 -108192,CC1CCN(c2ccc(S(=O)(=O)NC3=NCCCCC3)cc2[N+](=O)[O-])CC1,0,0.394741,9052 -108193,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.06395828,28356 -108194,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.10201825,26041 -108203,Cc1cc(C)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)n1,0,0.20255058,18418 -108209,COc1ccc(CNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC,0,0.10164599,26070 -108219,O=C(CSc1nccc(=O)[nH]1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1,0,0.32805556,11571 -108221,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CCCCCCC1,0,0.0743606,27853 -108223,O=C(OC1CCOC1=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.21172245,17776 -108235,Cc1cccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1,0,0.23109102,16543 -108246,O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1,0,0.21140513,17788 -108259,O=S1(=O)NC(=NCCc2ccccn2)c2ccccc21,0,0.30214113,12706 -108260,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.25304893,15195 -108271,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1,0,0.14094326,23092 -108274,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2N2CCOCC2)cc1,0,0.17622502,20300 -108275,Cc1nc2sc(C(=O)OCC(=O)N3c4ccccc4CC3C)c(C)c2c(=O)[nH]1,0,0.30862993,12417 -108280,Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.03883939,29091 -108287,c1ccc(-c2nnsc2-c2ncc[nH]2)cc1,0,0.2966574,12941 -108301,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1,0,0.20914312,17948 -108306,CC(NC(=O)CCC(=O)c1ccc(F)cc1)C1CC2CCC1C2,1,0.054273356,28722 -108310,Cc1cc(=O)[nH]c(SCC(=O)NC(C)C2CC3CCC2C3)c1C#N,0,0.21968071,17246 -108314,COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,0,0.102159955,26033 -108315,Cc1cc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)no1,0,0.10009117,26194 -108318,COc1ccc(/C=C/C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.351672,10630 -108323,Nn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1-c1cccnc1,0,0.10046101,26165 -108329,CCOC(=O)c1ccc(S(=O)(=O)Nc2nc3cc(S(=O)(=O)NC4=NCCCCC4)ccc3s2)cc1,0,0.6034437,3919 -108338,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nccs1,0,0.04975551,28862 -108340,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)no1,0,0.23206685,16485 -108348,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1,1,0.22386597,16992 -108350,CCC(CC)c1nnc(NC(=O)C2=NNC(=O)CC2)s1,0,0.23827179,16093 -108356,S=C(NCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,1,0.45907533,7139 -108357,CC(NC(=S)NCCCN1CCOCC1)C1CC2CCC1C2,0,0.24877708,15440 -108361,Cc1cc(C(=O)NCC2COc3ccccc3O2)c2ccccc2n1,0,0.5012471,6158 -108364,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.48493078,6517 -108370,O=S(=O)(/N=C(/c1ccccc1)N1CCCCCC1)c1ccccc1,0,0.12132342,24567 -108372,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nncn2C)cc1OC,1,0.09476831,26573 -108385,COCCN=c1scc(C)n1/N=C/C1CC2C=CC1C2,0,0.18825738,19429 -108387,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1c(CN2CCOCC2)nc2ccccc2c1=O,0,0.099090286,26259 -108388,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14311859,22927 -108389,Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1Cc1ccco1,0,0.24791247,15503 -108391,O=C(CSc1ccncc1)Nc1ccc2ccccc2c1,0,0.18382503,19752 -108396,CCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1,0,0.07249409,27954 -108397,Cn1c(N)c(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.47873724,6659 -108399,Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccc(F)cc1,0,0.20129743,18500 -108401,Cn1nc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c2ccccc2c1=O,0,0.22853115,16714 -108410,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.26372027,14593 -108417,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCOCC1,0,0.31920844,11963 -108419,Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2n1,0,0.40569612,8695 -108420,COc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c(=S)n3Cc3ccccc3)c2)cc1,0,0.44045666,7633 -108426,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCOCC1,0,0.13854747,23280 -108430,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1,1,0.5381907,5286 -108433,Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.06965978,28094 -108441,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.15155022,22227 -108450,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O,0,0.12609534,24196 -108454,O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09295576,26704 -108468,Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12,0,0.31688443,12074 -108470,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.42343256,8125 -108483,O=C(CSc1nccc(=O)[nH]1)c1ccco1,0,0.15201646,22200 -108486,S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,0,0.24097174,15916 -108509,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ccccc2n1,0,0.6318363,3358 -108512,O=C(COc1ncnc2ccccc12)NCC1CCCO1,0,0.13353598,23666 -108513,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCCc1ccccc1,0,0.13516788,23543 -108517,Cc1cc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2c2ccccc12,0,0.07281506,27941 -108519,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.12740946,24102 -108523,O=C(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.26527098,14516 -108525,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCCn1ccnc1,0,0.10118316,26100 -108528,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N1CCOCC1,0,0.16024972,21562 -108536,CC1=Nc2ccccc2/C1=C/c1sc(=S)n(-c2cccc(C(=O)O)c2)c1O,0,0.79544383,900 -108546,CC1CC1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.12614219,24192 -108549,O=C(c1cc2ccccc2o1)N(C1CC1)C1(C(=O)Nc2ccccc2)CCCC1,0,0.15342444,22070 -108558,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCN1CCOCC1,0,0.3137633,12208 -108559,C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)O)ccc2c1=O,0,0.09450859,26589 -108560,CN(C(=S)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1,0,0.30246073,12688 -108569,O=C(CSc1ncn[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.20614794,18172 -108573,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.45851716,7162 -108578,O=C(OC1CCOC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.16354704,21322 -108580,Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1Cc1ccco1,0,0.22819164,16734 -108583,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCC1,0,0.22313276,17035 -108593,Cc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.084248364,27266 -108598,O=C(CSC1=NCCS1)NC(NC(=O)CSC1=NCCS1)c1ccccc1,0,0.1490448,22419 -108601,O=C(OCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1O,0,0.07138328,28013 -108612,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CCC1,0,0.095589586,26520 -108618,CC1CCC(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.13466728,23580 -108620,O=C(NCCc1ccccc1)C(=Cc1ccc(C(=O)O)cc1)C(=O)NCCc1ccccc1,0,0.5278783,5509 -108622,COc1ccc(O)c(C(=O)c2cnn(-c3ccccn3)c2)c1,0,0.26261652,14655 -108627,COc1ccccc1/C=C/C(=O)OCc1nc2ccccc2c(=O)[nH]1,0,0.7251568,1828 -108631,CC(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1,0,0.26946762,14280 -108632,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.08688696,27100 -108633,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1,0,0.32679015,11615 -108634,Cc1csc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1,0,0.74566406,1509 -108638,O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.06453447,28335 -108642,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1,0,0.42238367,8150 -108651,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(=O)[nH]c1,0,0.42194533,8162 -108662,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.26592645,14482 -108686,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1624779,21393 -108687,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O,0,0.18847336,19418 -108696,O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.1639058,21305 -108699,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2ccccc2n1,0,0.34974587,10707 -108701,O=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1,1,0.8224024,626 -108703,O=C(OC1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.17870796,20122 -108704,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2ccccc12,0,0.75995404,1325 -108713,CN(C)C(CNC(=O)CCOc1ccccc1)c1ccco1,0,0.21545474,17531 -108716,Cc1ccc(S(=O)(=O)NNC(=O)Cc2cccn2C)cc1,0,0.13910401,23232 -108717,CCCn1c(SCC(=O)NC2CCCc3ccccc32)n[nH]c1=O,0,0.10299993,25951 -108721,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnccn1,0,0.1475868,22542 -108725,O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O,0,0.15400046,22031 -108738,CCCn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.13530503,23532 -108746,CN1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.09483129,26570 -108776,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)C2CCC(=O)N2)cc1,0,0.3609177,10277 -108783,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.32415828,11732 -108801,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccncc1,0,0.6136843,3725 -108805,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCC2C)c1,1,0.46359327,7021 -108808,O=C1CN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CCN1,0,0.7323054,1718 -108810,CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1,0,0.4363043,7737 -108814,O=c1cc(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2sccn12,0,0.25895444,14852 -108824,O=C(N/N=C/c1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13342999,23671 -108825,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccco1,0,0.38551325,9392 -108828,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(=O)n(C)n2)CC1,0,0.36335638,10175 -108833,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC,0,0.16337122,21337 -108834,O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.11485194,25055 -108846,CSc1ncccc1C(=O)NC1CCCCCC1,0,0.2367884,16197 -108850,O=C(CSc1n[nH]c(-c2ccccc2F)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.30867895,12415 -108853,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cccnc1Cl,0,0.18441726,19721 -108862,Cc1sc2nc(CN3CCCC3)nc(NCc3ccncc3)c2c1C,0,0.64912534,3032 -108866,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)no1,0,0.063056014,28395 -108876,Cc1c(NC(=O)CN2c3ccccc3CC2C)c(=O)n(-c2ccccc2)n1C,0,0.13991107,23172 -108883,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncn[nH]2)cc1,0,0.32096684,11887 -108884,CN(Cc1cccs1)C(=O)CCc1c[nH]c2ccccc12,0,0.2725842,14105 -108890,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1,0,0.20479916,18277 -108897,c1ccc(CN2CCC(N=C3NN=C(c4ccc5c(c4)OCCO5)CS3)CC2)cc1,0,0.7019525,2192 -108903,COC(=O)C1C(c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2C1(C)O,0,0.1273516,24110 -108904,O=C1Oc2ccccc2C(=O)/C1=C/N1CCN(c2ccccc2F)CC1,0,0.56229603,4742 -108905,O=C(CSc1ncccn1)N1CCC(Cc2ccccc2)CC1,0,0.061528005,28457 -108908,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCN(CC)CC1,0,0.19297206,19068 -108909,O=C(OCC(=O)N1CCCCC1)c1ccccc1SCC(=O)N1CCCCC1,0,0.09905309,26263 -108913,Cc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1,0,0.049717054,28863 -108916,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)cc1,0,0.26889488,14309 -108917,COC(=O)c1c(O)cc(=O)n2c1CCCCC2,0,0.17902794,20099 -108918,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCOCC1,0,0.17283247,20583 -108920,O=C(OCC(=O)N1CCc2ccccc2C1)c1cccnc1Cl,0,0.08236291,27380 -108922,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1,0,0.5026683,6127 -108926,Cc1cc(C(=O)CN2C(=O)CN(C)C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1181762,24782 -108936,Cc1ccc2nc(Cl)c(/C=N/n3c(C)nnc3C)cc2c1,0,0.74742204,1488 -108938,COc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.3629975,10193 -108939,Cc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1,0,0.2517586,15274 -108942,O=C(NCc1ccccc1)C1(c2cccc(F)c2)CCCC1,0,0.3048508,12590 -108943,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CCCCCCC1,0,0.08384328,27294 -108944,COc1ccc(CCNC(=O)COc2nncc3ccccc23)cc1,0,0.117562614,24843 -108952,O=C(NCc1ccncc1)c1cncc(Br)c1,0,0.17930456,20075 -108953,COc1ccccc1NC(=O)Cc1noc(CSc2n[nH]c(N)n2)n1,0,0.25080085,15339 -108958,COc1cc(CCC(=O)OCC(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.088266894,27009 -108959,N/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.34979182,10704 -108963,Cn1ccnc1C(=O)c1cc(SCC(=O)N2CCOCC2)nc2ccccc12,0,0.11095257,25365 -108977,O=C(COc1cccc(Br)c1)N/N=C1\CCSC1,0,0.19835229,18701 -108994,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.113837674,25133 -109001,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.3024404,12691 -109018,Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1,0,0.11233982,25249 -109019,O=C(COC(=O)CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.064931296,28319 -109028,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCN(Cc2ccccc2)CC1,0,0.18010408,20021 -109029,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCO3)ccc2N2CCCC2)cc1,0,0.2987829,12850 -109031,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.117374115,24861 -109039,CN1CCN(C(c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1,0,0.71526796,1991 -109040,Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12,0,0.7800116,1097 -109043,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14279078,22959 -109048,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(=O)[nH]c1,0,0.19631992,18834 -109053,Cn1/c(=N/N=C/c2ccc(N3CCOCC3)cc2)sc2ccccc21,0,0.6157327,3685 -109055,Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.065922655,28272 -109057,Cc1cccc(-c2nnc(SCC(=O)Nc3ncccn3)n2C)c1,0,0.090626635,26851 -109060,Cc1cc(C)n2nc(SC(C)C(=O)Nc3ccc(Cl)cn3)nc2n1,0,0.2523482,15245 -109063,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1,0,0.2915021,13173 -109067,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1,0,0.54019415,5237 -109072,O=C(c1ccco1)N1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.1040615,25876 -109076,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])n1,0,0.241197,15909 -109085,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1S(=O)(=O)N1CCOCC1,1,0.4853951,6510 -109086,COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.058032308,28590 -109087,CCN(CCNCC(O)COCc1ccc(Cl)cc1)c1cccc(C)c1,0,0.4967525,6262 -109089,c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1,0,0.6866151,2434 -109097,COc1ccc(N2C(=O)CC(NNC(=O)c3cc(C)oc3C)C2=O)cc1,1,0.17627172,20294 -109099,O=C(COc1ccccc1C(=O)NCc1ccncc1)Nc1ccc(Br)cc1,0,0.2391953,16044 -109100,CC1CCC2(CC1)NC(=O)N(Cc1nnc(-c3cccs3)o1)C2=O,0,0.123859346,24383 -109102,Cc1cc(C)n2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nc2n1,0,0.030426413,29194 -109103,O=c1c2ccccc2c(/C=N/c2n[nH]c(CCCO)n2)c(O)n1-c1ccccc1Cl,0,0.45784006,7179 -109110,COc1ccc(NC(=O)CC2CC3CCC2C3)cn1,0,0.3150253,12160 -109111,O=C(Nc1ccccc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCC1,0,0.35689968,10444 -109115,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccn1,0,0.38180628,9509 -109118,C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O,0,0.39575648,9023 -109125,O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1,0,0.18757759,19473 -109131,Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C1CC1,0,0.1438375,22859 -109134,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16000824,21576 -109138,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C(C)C)c1,0,0.14189604,23032 -109144,COc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)c3ccccc3n2)cc1,1,0.75549906,1385 -109147,Cc1ccc2ccc(C(Nc3cccc(C(F)(F)F)c3)c3cccnc3)c(O)c2n1,0,0.7678139,1231 -109162,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.24023947,15970 -109169,CSc1nc2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2s1,0,0.48999164,6400 -109178,CC(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.21483755,17571 -109191,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.04616229,28938 -109195,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1,0,0.08473879,27239 -109199,CC1Cc2ccccc2N1C(=O)COc1ccc2c(c1)OCO2,0,0.15418717,22015 -109200,Cc1ccc(C)n1-c1ccc(C(=O)NN=C2CCCC2)cc1,0,0.3261408,11635 -109205,CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1,0,0.11645282,24934 -109207,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCCc1ccc(F)cc1,0,0.060311396,28508 -109208,CCN1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1,0,0.5156008,5801 -109210,CC1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1,0,0.19535407,18914 -109212,COc1ccc(NC(C)=O)cc1NC(C)c1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.6927024,2321 -109220,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccncc3)CC2)cc1,0,0.14039233,23130 -109222,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.17362268,20512 -109230,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CCCC1,0,0.44102302,7618 -109236,COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2C(C)N2CCCCC2)cc1,1,0.047031086,28914 -109237,CC1CN(C2=Nc3cccc4cccc2c34)CC(C)O1,0,0.54979706,5019 -109240,N=C1C(c2ccccc2)=C(O)CN1c1cccc2ccccc12,0,0.8336301,509 -109241,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC1CCCO1,0,0.074393064,27850 -109251,COc1ccc(C(CNC(=O)COc2ccccc2-c2ccccc2)N2CCOCC2)cc1,0,0.5104635,5927 -109265,O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1N1CCOCC1,0,0.21505837,17558 -109274,Cc1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1,0,0.05434356,28717 -109284,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1,0,0.4204723,8208 -109293,O=C(NCc1ccncc1)c1cc2ccccc2nc1Cl,0,0.24374276,15742 -109294,O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)C1CCC1,0,0.20807387,18023 -109298,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccco1,0,0.16832551,20915 -109299,O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCOCC1)c1cccs1,0,0.068185925,28162 -109300,COc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1,0,0.22344682,17015 -109303,COc1ccc(CNC(C)C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.6253879,3501 -109306,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.20028433,18581 -109308,O=c1[nH]nc(SCc2nc3ccccc3s2)n1C1CC1,0,0.22064152,17186 -109314,O=C(COC(=O)CCC(=O)c1cccs1)NC1CC1,0,0.046983875,28917 -109317,CC(Sc1nnnn1C)C(=O)NC(=O)NC1CCCCC1,0,0.057888642,28595 -109320,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCCc1ccc3c(c1)OCCO3)C2=O,0,0.0741547,27864 -109332,c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1,0,0.11284986,25209 -109336,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10612731,25723 -109345,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.5496368,5027 -109349,O=C(NCc1ccco1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.23288044,16425 -109361,CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c12,0,0.6479426,3059 -109362,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.30091527,12755 -109366,CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N(CC)C4CCS(=O)(=O)C4)cc3C2=O)cc1,0,0.08196409,27410 -109367,O=C(/C=C/c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,0,0.7554454,1386 -109368,Cc1sc2nc(CN3CCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.6174018,3651 -109371,CCCN(C(=O)CN1C(=O)NC2(CCCCCC2)C1=O)C1CCS(=O)(=O)C1,0,0.045399044,28952 -109380,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0977806,26366 -109383,COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.14611673,22667 -109392,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NNC(=O)c1cccnc1,0,0.09930122,26245 -109400,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCCC1,0,0.086869955,27103 -109404,N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1,0,0.37548372,9760 -109410,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.0982854,26321 -109411,O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CC1,0,0.17078416,20735 -109414,Cc1ccc(/C=C/C(=O)NCc2cccs2)o1,0,0.13832669,23295 -109417,COc1ccccc1NS(=O)(=O)c1cc(N2Cc3ccccc3C2=N)ccc1N1CCOCC1,0,0.74867225,1471 -109423,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc3ccccc3c1)n2CC,0,0.4948734,6304 -109425,Cc1sc2nc3c(C(=O)N4CCCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,0,0.68732876,2418 -109426,O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2c(Br)cc(Br)cc12,0,0.15296307,22109 -109429,COc1ccc(C(=O)C(Cc2cc(C(C)=O)ccc2OC)N2CCCC2)cc1,0,0.2135452,17654 -109430,O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCCC1=O,0,0.10446378,25849 -109434,CC1(C)CC(=O)CC2(C1)NCC(c1ccccc1)c1c2[nH]c2ccccc12,0,0.59563917,4074 -109446,COc1cc2nc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.70720965,2101 -109447,Cc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.2157927,17505 -109471,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.08112652,27468 -109478,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.039669864,29077 -109493,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1C,0,0.0782655,27644 -109494,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.092135735,26751 -109497,Cc1cc(C2=NNC(=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C,0,0.47815582,6669 -109505,Cc1cc(C(=O)NNC(=O)CCC2CCCCC2)c(C)o1,0,0.11614581,24956 -109515,Cc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1,0,0.42069057,8201 -109518,Cc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2n1,0,0.15077002,22278 -109521,CC1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC(C)O1,0,0.09533427,26536 -109530,c1ccc(Nc2scc(-c3ccccc3)[n+]2Cc2ccco2)cc1,0,0.6905296,2353 -109531,O=C(OC1CCOC1=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.24339966,15759 -109536,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1,0,0.08939031,26940 -109551,CCOC(=O)c1sc2nc(C)nc(N3CCN(c4ncccn4)CC3)c2c1C,0,0.7180629,1945 -109555,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,0,0.1099833,25435 -109568,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C,0,0.10366639,25911 -109576,O=C(N=C1N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.4119116,8484 -109610,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.14637056,22644 -109611,O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1,0,0.13519923,23539 -109615,Cc1ccc(S(=O)(=O)N2C(=O)c3cccc4cccc2c34)cc1,1,0.61816317,3632 -109619,Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09273677,26717 -109621,CCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1,0,0.17661266,20271 -109623,CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)[nH]c(=S)c2c1C,0,0.86501914,276 -109630,O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09619579,26474 -109631,O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O,0,0.6437358,3144 -109656,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC3CCCC3)ccc2N2CCOCC2)cc1,0,0.15597881,21899 -109667,O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1,0,0.13278195,23712 -109680,Cc1ccc(NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.15157792,22226 -109685,O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.28786805,13347 -109693,Oc1ccccc1/C=N/[n+]1ccccc1,0,0.36745647,10049 -109696,Cn1c(C2CCCCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.2557208,15034 -109697,O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1cccs1,0,0.09184638,26770 -109700,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(=O)[nH]c1,0,0.11974665,24660 -109716,O=C(Nc1ncccn1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.76647073,1248 -109720,COc1cccc(CN(C)CC(=O)Nc2ccccc2N2CCOCC2)c1OC,0,0.21995726,17229 -109723,CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)n[nH]c1=O,0,0.19989537,18609 -109726,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.10863918,25553 -109729,CN1CCN(S(=O)(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)CC1,0,0.18517257,19659 -109730,CC1CN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC(C)O1,0,0.22849004,16718 -109732,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NC1CCCCCCC1,0,0.0513658,28824 -109740,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.5505311,5004 -109743,O=c1[nH]nc(-c2cccs2)c2ccccc12,0,0.5123489,5887 -109745,CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(O)c3ccccc3oc2=O)c1,0,0.35809654,10398 -109746,CC(C)(CN1CCN(Cc2ccccc2)CC1)NS(=O)(=O)c1ccccc1,0,0.4726624,6802 -109747,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.64065367,3193 -109750,O=C(COC(=O)CCC(=O)c1cccs1)NC(=O)c1ccc(OC(F)F)cc1,0,0.055823643,28672 -109756,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2Cl)c(NC(=O)c2cccnc2Cl)c1,1,0.40736458,8643 -109758,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2,0,0.18771881,19460 -109763,N=c1sccn1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.25004518,15382 -109768,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.58337885,4329 -109772,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,0,0.088794366,26978 -109773,COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O,0,0.5824486,4346 -109778,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1,0,0.47911474,6647 -109780,Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)oc2ccccc12,0,0.32853454,11549 -109789,CCOC(=O)C1=C(C)C/C(=N\NC(=O)c2ccccc2O)CC1,0,0.3342429,11312 -109794,Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.06972798,28089 -109806,Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccccc2)cc1,1,0.3573821,10424 -109811,CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21,0,0.71390337,2017 -109813,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1,0,0.07365644,27894 -109823,O=C(Nc1nnc(C2CC2)s1)c1ccco1,0,0.19387521,19015 -109828,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCO3)C2=O,0,0.15220304,22183 -109833,O=C(CSc1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.35530677,10500 -109837,Nn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.11545881,25009 -109839,COc1ccc(NS(=O)(=O)c2ccc(N3CC(O)=C(c4ccccc4)C3=N)cc2)cc1,0,0.7677854,1232 -109843,COc1ccc(CN(C(=O)c2cccs2)c2ccccc2C(=O)O)cc1,0,0.23297574,16421 -109845,O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1c(F)cccc1Cl,0,0.29725787,12918 -109850,CN1CCC(N(C)CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.26965928,14267 -109858,O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ncccn2)CC1,0,0.20144376,18486 -109865,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.0609804,28484 -109870,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.51523536,5810 -109871,O=C(N/N=C/c1cccnc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.49982637,6196 -109872,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccncc2)c1,0,0.225004,16930 -109887,O=C(O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1,0,0.45570853,7227 -109888,Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1,0,0.21804994,17358 -109894,CC(C)(C)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2,0,0.458082,7172 -109902,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc[n+]([O-])cc2)ccc1N1CCCC1,0,0.45607296,7221 -109905,O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.23539601,16285 -109913,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,0,0.10962018,25473 -109915,CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2,0,0.03635892,29121 -109927,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccco1,0,0.11791246,24804 -109933,O=C(CSc1ncn[nH]1)NC1CCCc2ccccc21,0,0.16489352,21213 -109935,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1,0,0.5550479,4918 -109937,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc3ccccc3o2)c1,0,0.12772875,24085 -109961,O=C(Nc1ccccc1-c1ccccc1)C1CCC1,0,0.3648003,10128 -109966,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCC1,0,0.20408466,18323 -109969,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C)cc1OC,0,0.114376254,25091 -109977,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.14363217,22877 -109982,CCN(CC)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1,0,0.25613832,15020 -109991,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccco1)Cc1cccs1,0,0.4427723,7576 -110003,Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.25804952,14896 -110005,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17553839,20345 -110010,CC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1,1,0.2714677,14153 -110012,Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n(N)c1=O,0,0.08000795,27548 -110013,COCCCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13835602,23294 -110018,COCCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15932497,21632 -110025,CCCN(CC1CC1)C(=S)NC(=O)C1CC1,0,0.25245634,15238 -110028,CCOC(=O)N1CCN(C(=O)CNC2CCCCCCC2)CC1,0,0.13317788,23688 -110034,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,0,0.081967086,27409 -110037,CC(=O)Nc1ccc(/C=N/N2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc1,0,0.40958503,8547 -110039,O=C(NN=C1CCCCCC1)c1cccnc1,0,0.2207958,17176 -110045,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCCC2,0,0.46297884,7044 -110053,Cc1nn2c(=S)[nH]nc2[nH]c1=O,0,0.097865485,26357 -110056,Cc1cc(C)n(-c2n[nH]c(=O)c3ccccc23)n1,0,0.27824807,13813 -110057,NC1=NC(=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21,0,0.2779232,13835 -110063,Cc1cc(C)c(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1,0,0.24641833,15582 -110065,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(N2CCOCC2)cc1,0,0.121449985,24556 -110070,O=C(NC1CCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16127762,21491 -110076,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cn2ccccc2n1,0,0.3019593,12719 -110077,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)n1,0,0.116694026,24920 -110081,Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20559698,18216 -110086,CC1=C(C(=O)N2CCOCC2)C(c2ccc(-c3ccccc3)cc2)NC(=S)N1,0,0.23839934,16088 -110090,O=C(CSc1nnc(-c2ccco2)o1)c1ccc[nH]1,0,0.1564577,21856 -110091,CC(=O)c1c(C)[nH]c(C(=O)N(C)C(c2ccccc2)c2ccccc2)c1C,0,0.5010145,6167 -110092,O=C(NCc1ccncc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.16139139,21480 -110103,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C1\NC(=S)NC1=O,0,0.6720002,2669 -110112,Nc1nnc(SCn2nnc3ccccc3c2=O)s1,0,0.18156831,19919 -110115,O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19378114,19020 -110118,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.43295,7838 -110121,CCn1c2ccccc2c2cc(NC(=O)CSc3nccc(=O)[nH]3)ccc21,0,0.5357569,5336 -110123,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.14761701,22539 -110127,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCc1ccco1,0,0.074306235,27856 -110131,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1,0,0.18707316,19510 -110133,O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCOCC1,0,0.11832039,24770 -110136,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.6706858,2687 -110144,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NC1=NCCS1,0,0.19093668,19226 -110152,c1ccc(P(c2ccccn2)c2ccccn2)cc1,0,0.2412308,15907 -110154,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(-n4cnnn4)c3C)cc2)cc1,0,0.34977168,10706 -110157,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccncc2)nc2ccccc12,0,0.5588582,4840 -110160,CN(CC(=O)NC1CCCc2ccccc21)C1CCCCC1,0,0.13140348,23818 -110163,CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)ccc21,0,0.69663703,2272 -110170,O=C(C[n+]1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1,0,0.83206064,524 -110177,COc1ccc(NCC(=O)NN=C(Cc2ccccc2)Cc2ccccc2)cc1,0,0.43464956,7785 -110178,O=C(c1nnc(-c2ccccc2)o1)C1CC1,0,0.18308,19801 -110185,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nnc(C4CC4)s3)cc2)cc1,0,0.19981267,18614 -110199,Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1,0,0.14700612,22593 -110200,O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.17172158,20657 -110210,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1,0,0.1917322,19164 -110211,O=C(CSc1ncnc2[nH]ncc12)Nc1cccc(Oc2ccccc2)c1,0,0.4023152,8782 -110216,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.064255096,28345 -110224,COc1ccc(-c2csc(NC(=O)Cc3cccc4ccccc34)c2C(=O)O)cc1,0,0.41404042,8405 -110230,O=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1,0,0.66389364,2810 -110237,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4ccccc43)c2)CC1,0,0.19036126,19275 -110240,O=C(CCNC(=O)c1ccccc1Cl)Nc1nnc(C2CC2)s1,0,0.07553062,27797 -110255,O=C(CNC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.17101014,20718 -110258,CCN1CCN(S(=O)(=O)CC2(C)C3CCC2(C)C(=O)C3Br)CC1,0,0.18717767,19502 -110260,CC(=O)NC(C)c1nc2ccccc2n1CC(=O)NC(C)CCc1ccccc1,0,0.20605488,18181 -110268,O=C(COC(=O)c1cc2ccccc2cc1O)NC(=O)NCc1ccco1,0,0.33813304,11158 -110291,O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.34568107,10858 -110302,CN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.1479304,22508 -110316,CC1CCCC(C)N1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.19293743,19074 -110317,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1C,0,0.07571975,27785 -110326,O=C(Nc1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Cl,0,0.2965075,12951 -110328,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1,0,0.13565403,23494 -110329,Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.25699335,14962 -110333,O=C(COC(=O)Cc1ccccc1F)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.080739155,27497 -110334,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCOCC1,0,0.073748775,27885 -110335,NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1,0,0.084665336,27245 -110344,Cc1cc(=O)[nH]c(N/N=C/c2c(C)oc3ccccc23)n1,0,0.60333276,3923 -110349,Cc1sc2nc(CSc3ncn[nH]3)[nH]c(=O)c2c1C,0,0.48402196,6533 -110357,O=C(N=C1N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.33905932,11118 -110359,C/C(=C\c1cccs1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.5653949,4682 -110364,Cc1cc(=O)[nH]c(SCc2cn3ccccc3n2)n1,0,0.19995622,18604 -110371,O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.25062898,15346 -110372,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.05678027,28632 -110375,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccn2)CC1,0,0.28686714,13394 -110376,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1,0,0.090900145,26829 -110384,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNCC(=O)Nc3cc(F)ccc3F)C2)cc1,0,0.057721637,28600 -110388,CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.09255847,26726 -110390,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC1,0,0.06603109,28268 -110393,N=c1sccn1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1688035,20883 -110398,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1,0,0.14795041,22504 -110400,O=S1(=O)CCN2N=C(C3CC3)SC2=N1,0,0.17542899,20358 -110409,O=C(N/N=C/c1ccccc1O)C1SCCCS1,0,0.449976,7367 -110411,O=C(O)c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc12,0,0.053389903,28757 -110412,Cc1cc(=O)[nH]c(SCC(=O)NCC2CCCCC2)c1C#N,0,0.14972652,22353 -110420,COc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.049164936,28873 -110423,Cc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1,0,0.51448333,5836 -110426,O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3870947,9337 -110433,CC1(C)CC(=O)C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.05283796,28777 -110436,Cc1cc(=O)[nH]c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1,0,0.26853853,14331 -110437,O=C(COC(=O)c1ccccc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.123460256,24411 -110442,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1c(O)ccc2ccccc12,0,0.49597695,6281 -110448,CN1CCN(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.1614489,21478 -110454,Cc1csc(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)n1,0,0.24036473,15964 -110455,COc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1OC,0,0.10845613,25565 -110470,O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.12336586,24418 -110471,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nnc1-c1ccncc1,0,0.051737443,28810 -110476,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2)CC1,0,0.08023992,27534 -110487,C/C(=N\NC(=O)c1ccc(O)cc1)c1cc2ccccc2o1,0,0.45880967,7152 -110490,CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.08365334,27307 -110491,O=C(CNS(=O)(=O)/C=C/c1ccccc1)OC1CCOC1=O,0,0.23622748,16231 -110496,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccc(S(=O)(=O)N2CC(C)CC(C)C2)c1,0,0.21093434,17812 -110497,CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O,0,0.31601903,12115 -110516,CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1,0,0.25038904,15360 -110518,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1,0,0.13389774,23639 -110528,O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12673342,24156 -110533,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(c1ccccc1)c1ccccn1,0,0.20732337,18080 -110536,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cn2ccccc2n1,0,0.27822605,13815 -110540,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)o1,0,0.13657539,23432 -110541,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1,0,0.27495718,13990 -110547,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCCC1,0,0.23271446,16442 -110549,CCOC(=O)c1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)cc1,0,0.23412494,16364 -110552,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccs1,0,0.4015052,8815 -110553,O=c1cc(-c2ccccc2)c2cc3c(cc2[nH]1)OCCO3,0,0.74058044,1587 -110555,O=c1[nH]snc1N1CCOCC1,0,0.16670704,21064 -110557,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=O)NC1CCCCC1,0,0.039058566,29089 -110564,Cc1ccc2nc(CSc3nnc(-c4ccncc4)n3C)cc(=O)n2c1,0,0.17113538,20708 -110572,Cn1c(Cc2ccccc2)[n+](C)c2ccccc21,0,0.4170513,8319 -110575,CCOC1(/N=C(\C)NS(=O)(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C,0,0.40599832,8682 -110579,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.30379173,12636 -110586,O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1,0,0.085957326,27158 -110595,COc1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OCc1c(C)noc1C,0,0.26009813,14794 -110598,CCCCCc1nnc(NC(=O)c2ccc(=O)n(C)n2)s1,0,0.27763376,13850 -110601,CN(C)C(CNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)Cc1ccccc1,0,0.43100372,7898 -110603,COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cn1,0,0.13912928,23229 -110609,CCCc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.19229703,19119 -110611,CCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.3020137,12715 -110618,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O,0,0.266469,14461 -110623,O=C(NCc1ccccn1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.33471107,11300 -110637,NNC(=O)c1ccc2c(c1)S(=O)(=O)NNC2=O,0,0.08009665,27542 -110652,CCCN(CC1CC1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19688162,18807 -110653,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1,0,0.2501251,15375 -110675,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1,0,0.21357892,17650 -110688,O=C(OCc1nnc(-c2ccccc2)o1)c1cc2ccccc2cc1O,0,0.60301244,3934 -110692,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1,0,0.41193753,8483 -110693,Cc1sc2nc(CC(=O)N3CCCC3)[nH]c(=O)c2c1C,0,0.17396122,20490 -110695,Cc1cc(C)n2c(SCc3nnc(-c4cccs4)o3)nnc2n1,0,0.40989533,8536 -110697,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N2CCCCC2)cc1,0,0.10029876,26179 -110715,C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2,1,0.73849595,1613 -110720,Cc1ccccc1-n1c(SC2CCOC2=O)nnc1-c1ccncc1,0,0.07872375,27620 -110722,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1,0,0.09056727,26853 -110723,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC(c3ccccc3)N(C)C)c2C)cc1,0,0.41990703,8228 -110727,COc1ccc(C(C)=O)cc1COC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.13792956,23325 -110732,O=C(O)CC/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.7030905,2168 -110736,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC2CCCCC2)c1,0,0.16036919,21552 -110738,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1665232,21080 -110739,O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.15747814,21771 -110744,CN1CCCN(C(=O)C2CCC(C(=O)N3CCCN(C)CC3)CC2)CC1,0,0.09346168,26667 -110748,O=C(NN1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.33520588,11271 -110750,CC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1,0,0.33795494,11165 -110754,Cc1c(C(=O)Cc2ccccc2)n(C)c2ccccc12,0,0.3734764,9836 -110755,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCCC3)c2n1,0,0.49368042,6332 -110760,Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)oc2ccccc12,0,0.4014544,8816 -110761,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nnc1-c1ccccc1,0,0.11123046,25348 -110766,CN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1,0,0.032242615,29179 -110770,CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O,0,0.8292522,557 -110775,Cc1ccc(NC(=S)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.32687843,11611 -110790,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NCCc1ccc(F)cc1,0,0.059742037,28527 -110802,CC(NC(=S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.3899541,9227 -110805,Fc1ccc(C(CNC(=S)NC2CCCCC2)N2CCOCC2)cc1,0,0.19914915,18654 -110809,C=CCn1c(SC)nnc1C1COc2ccccc2O1,0,0.15023275,22311 -110825,CCOC(=O)c1sc(NC(=O)CCN2CCC(C)CC2)c(C(=O)OCC)c1C,0,0.33269328,11369 -110826,CC1(CCc2ccccc2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O,0,0.25732338,14944 -110842,O=S(=O)(c1ccc(N2CCCC2)nc1)N1CCCC1,0,0.25184566,15267 -110849,CCN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1,0,0.25391272,15136 -110851,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(C2CC2)s1,0,0.15550362,21938 -110853,Cc1cccc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)n1,0,0.66521055,2787 -110859,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2cccs2)c1,0,0.2785687,13797 -110866,CC1=C(C#N)C(c2cccnc2)C2=C(N1)c1ccccc1C2=O,0,0.6407368,3191 -110868,Nc1nc(SCC(=O)NC2CCCc3ccccc32)n[nH]1,0,0.14179353,23036 -110882,CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.10245609,26001 -110887,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14131464,23068 -110890,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2N1,0,0.10248221,25997 -110897,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1,0,0.2004405,18568 -110901,CC(OCC(O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1,0,0.5782317,4417 -110935,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.13477734,23570 -110938,C/C(=N\N=C(c1ccccc1)c1ccccc1)c1ccco1,0,0.4495735,7381 -110943,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1,0,0.12994173,23922 -110944,CC1(C)Cc2cccc(Oc3ccc(S(=O)(=O)N4CCCC4)cn3)c2O1,0,0.251962,15261 -110948,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15536651,21947 -110950,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCCCc1ccccc1,0,0.18617158,19578 -110951,O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2ccccc2C1,0,0.28901747,13292 -110953,O=C(CSc1nnc(NC2CCCCC2)s1)NCc1ccco1,0,0.19427598,18983 -110955,O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)c1ccccc1,0,0.32515502,11685 -110969,O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.13536522,23525 -110972,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.102835566,25963 -110973,CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C1CC2CCC1C2,0,0.12181664,24532 -110977,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.16957198,20822 -110984,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.0931885,26688 -110990,CCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1)c(=O)n2Cc1ccccc1,0,0.16138673,21481 -110992,O=C(COc1cccc2ccccc12)NCc1cccnc1,0,0.1850669,19669 -110994,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.055954415,28666 -111008,Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCC3)nc2n1,0,0.03683828,29112 -111018,CC1CCN(CC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.3949472,9045 -111020,O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,1,0.073010325,27930 -111025,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc2c(c1)CCC2,0,0.16741192,21005 -111027,N=C1c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.44898555,7406 -111030,c1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1,0,0.22756672,16777 -111036,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccccn3)cc2)c1,0,0.25006655,15380 -111040,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.10821263,25583 -111047,Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12,0,0.26983216,14263 -111055,COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.10598648,25731 -111056,O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2N1,0,0.5228402,5615 -111062,O=C(COC(=O)c1cccc2ccccc12)NCC1CCCO1,0,0.0977005,26372 -111070,CC1(C)Cc2cccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cn3)c2O1,0,0.27826068,13812 -111071,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.13534006,23528 -111088,O=C1CCC/C(=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1,0,0.1855197,19632 -111091,COc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1OC,0,0.3200417,11930 -111092,COc1ccc(C(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.18521033,19653 -111094,COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.3923898,9127 -111098,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1,0,0.37076977,9929 -111102,CC(C(=O)NCC1CCCCC1)N1CCc2ccccc2C1,0,0.18511127,19666 -111129,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccccn2)cc1,1,0.24932006,15410 -111130,O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCC1CCCO1,0,0.21283717,17700 -111132,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)/C=C/c1cccs1,0,0.11386931,25130 -111137,O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1)N1CCCC1,0,0.18599534,19593 -111139,O=C(Nc1nnc(C2CC2)s1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.12399522,24370 -111143,CCN(Cc1ccccc1)C(=O)C(C)OC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C,0,0.083782874,27297 -111144,O=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCC3,0,0.34896502,10732 -111148,CC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2,0,0.0651335,28310 -111155,O=C(Cn1cnnn1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17208792,20634 -111159,O=S(=O)(Nc1ccncc1Cl)c1ccc2ccccc2c1,0,0.5015134,6153 -111163,CC(=O)C(Cc1ccccc1)NC(=O)CN1CCc2ccccc2C1,0,0.16472411,21229 -111168,CCOc1ccc(-n2c(O)c(/C=N/Nc3nnc(C)c(=O)[nH]3)c3ccccc3c2=O)cc1,0,0.4877438,6463 -111169,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)c1,0,0.14514464,22747 -111173,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.14396317,22844 -111179,CCN(CC(=O)NC1CCS(=O)(=O)C1)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1,0,0.08634766,27135 -111180,Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.08087569,27489 -111187,CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1,0,0.1264504,24172 -111189,COc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.18679209,19531 -111190,O=C(CSc1nnc2ccccn12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10106144,26113 -111199,O=c1[nH]c(-c2ccccc2)nc2sc(-c3ccccc3)cc12,1,0.81278116,718 -111202,Cc1[nH]c2ccccc2c1C(O)c1ccncc1,0,0.24883364,15439 -111206,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.15556481,21933 -111207,COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.25395796,15132 -111214,O=C(CSc1ncn[nH]1)c1cc2ccccc2o1,0,0.26245263,14666 -111217,Cc1ccccc1CSCc1nc(N)nc(Nc2ccccc2C)n1,0,0.514249,5844 -111220,Fc1ccccc1SCc1nnc(-c2ccccc2Br)o1,0,0.3960567,9009 -111224,COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC,0,0.20650807,18152 -111232,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OCC2CCCO2)cc1,0,0.17631018,20293 -111234,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCc2ccccc21,0,0.14983948,22344 -111236,O=c1[nH]c(-c2ccccn2)nc2sc(-c3ccccc3)cc12,1,0.7765111,1147 -111242,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc21,0,0.15779668,21744 -111257,Cn1nc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc2c1=O,0,0.12460032,24315 -111258,S=c1[nH]nc(C2CC2)n1Cc1ccccc1,0,0.2408947,15923 -111259,O=C(COC(=O)c1cccc(C(=O)OCC(=O)NC2CC2)n1)NC1CC1,0,0.10771542,25617 -111261,Cc1noc(C)c1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.12224622,24502 -111264,CCc1nnc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)s1,0,0.107580915,25628 -111269,CCCc1cc(=O)[nH]c(SCCCCN2C(=O)c3ccccc3C2=O)n1,0,0.24982058,15393 -111277,O=C(c1ccco1)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,0,0.31618807,12108 -111281,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.10505593,25802 -111283,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1,0,0.3042623,12617 -111285,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1,0,0.33055678,11461 -111293,ClC1(Cl)CC1CSc1ncn[nH]1,0,0.16756523,20990 -111295,Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1,0,0.7498576,1455 -111309,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.49792475,6238 -111315,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCc1ccccn1,0,0.081622444,27435 -111321,O=C(NCC1CCCCC1)c1cccc(S(=O)(=O)NCc2cccnc2)c1,0,0.08337062,27325 -111330,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1,0,0.1587157,21673 -111331,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1,0,0.09816144,26332 -111338,O=C(NCc1ccco1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.162009,21434 -111339,O=C(CSC1=NCCS1)c1ccc(Cl)cc1,0,0.3763067,9720 -111346,CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21,0,0.19405685,18995 -111349,CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,0,0.42260808,8142 -111354,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.099618524,26219 -111361,Nn1c(SCC(=O)N2CCOCC2)nnc1C1CC1,0,0.017563319,29243 -111363,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1,0,0.44733402,7450 -111379,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20621921,18168 -111384,CCC1(C)NC(=O)N(/N=C/c2cc(OC)c(O)c(OC)c2)C1=O,0,0.26270905,14650 -111386,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccccn2)c1,0,0.15445188,21999 -111389,O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1,0,0.3473382,10787 -111396,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.04082585,29058 -111401,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(Cc3ccccc3)CC2)c1C,1,0.72902054,1775 -111404,COc1ccc(C(CNC(=O)c2ccco2)N2CCCCC2)cc1,0,0.1978072,18741 -111407,O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.15302828,22103 -111415,O=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.059551146,28537 -111418,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ccc(C(F)(F)F)n1,0,0.16799639,20944 -111419,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)NC1CCCC1,0,0.25956458,14827 -111420,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc21,0,0.16650681,21084 -111425,COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1,0,0.4873634,6473 -111430,O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1c(F)cccc1F,0,0.15107301,22261 -111431,COc1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1OC,1,0.81414497,706 -111433,Cc1cccc(N2N=C(C(=O)N3CC(=O)Nc4ccccc43)CCC2=O)c1,0,0.3109339,12338 -111443,Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)s1,0,0.13600458,23470 -111447,O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13220751,23754 -111450,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.5706772,4587 -111451,CCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1,0,0.1020983,26035 -111456,CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21,0,0.1247071,24307 -111457,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11719167,24879 -111458,Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13013005,23907 -111461,CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)CC1,0,0.3734691,9838 -111464,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC3)CC2)c(C)o1,0,0.17403616,20483 -111474,Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCn4c3nc3ccccc34)C(C)C)cc2s1,0,0.30787116,12453 -111479,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1,0,0.045135543,28964 -111480,COc1ccc(CCNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.04154492,29043 -111486,Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C,0,0.2308547,16559 -111487,CCOC(=O)N1CCC(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1,0,0.07512377,27816 -111490,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.27086073,14189 -111493,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.13504913,23548 -111494,O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F,0,0.098676786,26294 -111498,CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1,0,0.10224335,26022 -111501,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1,0,0.1114417,25322 -111506,COc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1,0,0.81153786,731 -111507,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.0782007,27648 -111510,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2,0,0.12872498,24022 -111511,COc1ccc(C2OC(=O)CC2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC,0,0.27030665,14228 -111512,COc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.38680848,9352 -111515,CCOC(=O)N1CCC(NC(=O)C2CCN(Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)CC1,0,0.17096038,20724 -111518,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCCC1)cn2C,0,0.11006607,25429 -111519,CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)Cc1ccccc1,0,0.13175689,23787 -111527,COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.17298721,20567 -111544,Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.26551545,14502 -111556,O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,0,0.375254,9767 -111557,Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.6839077,2480 -111559,Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C,0,0.2204375,17195 -111565,Cn1c(=O)cc(OCCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.35235417,10610 -111567,CCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11875926,24735 -111570,Cn1c(=O)cc(SCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2cc(Cl)ccc21,0,0.41327965,8431 -111578,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21,0,0.08054415,27508 -111582,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.17170322,20659 -111589,Cc1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.05962825,28534 -111590,CC1CCN(c2c(NCc3ccc(C(=O)NCC4COc5ccccc5O4)cc3)c(=O)c2=O)CC1,0,0.25035468,15364 -111591,O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1,0,0.7501018,1452 -111592,O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCOCC3)cc2)cc1)N1CCOCC1,0,0.11178378,25293 -111593,COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3o2)cc1,0,0.74485576,1527 -111595,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.1460175,22675 -111600,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.25987998,14808 -111606,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1,0,0.15676978,21826 -111610,CCOC(=O)C1CCN(c2c(NCCN3CCN(c4ccccc4)CC3)c(=O)c2=O)CC1,0,0.11478941,25062 -111612,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1371274,23396 -111615,O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.21000282,17876 -111617,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN(C)C1CCCCC1,0,0.05460406,28704 -111620,Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)n(-c2ccccc2)n1,0,0.6041867,3896 -111624,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1,0,0.7070544,2104 -111626,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2)n1,0,0.19204715,19137 -111633,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1,0,0.09815179,26336 -111634,COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1,0,0.4536733,7277 -111637,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15892892,21659 -111638,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1c1cccnc1,0,0.20055674,18562 -111641,CCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1,0,0.10036395,26171 -111655,COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC,0,0.35372254,10552 -111662,Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O,0,0.17254238,20607 -111663,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CCc1ccccc1,0,0.09572043,26506 -111665,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCCSC3CCCCC3)c(C)o2)c1,0,0.096863836,26424 -111670,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1,0,0.17280598,20586 -111672,CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCCC4C3=O)c2)CC1,0,0.02987912,29198 -111673,COc1cc(C2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2)cc(OC)c1OC,0,0.4612016,7078 -111674,O=C(NCCCN1CCCC1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.21793093,17366 -111675,Cn1c(=O)cc(OCCCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.21089765,17815 -111685,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1,0,0.6072433,3836 -111703,C=CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.2739633,14035 -111713,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1,0,0.093446106,26668 -111716,CCn1cc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c(C)n1,0,0.32756132,11587 -111718,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C,0,0.106679276,25691 -111720,CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C,0,0.10823531,25581 -111721,COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.108837694,25546 -111723,Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.25016072,15373 -111735,Cc1cc2c(cc(C(=O)NCc3cccnc3)n2Cc2ccc(Cl)cc2)o1,0,0.7057489,2126 -111736,CCOC(=O)C1CCN(C(=O)CC2C(=O)N(Cc3ccccc3)C(C)c3nc4ccccc4n32)CC1,0,0.12172854,24539 -111737,CC1c2nc3ccccc3n2C(CC(=O)NCc2ccccn2)C(=O)N1Cc1ccccc1,0,0.33073252,11447 -111740,Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1,0,0.28472695,13493 -111744,Cc1noc(C)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.60026926,3989 -111750,CCOC(=O)N1CCN(C(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)CC1,0,0.08241946,27375 -111752,O=C(NCC1CCCO1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.19772416,18750 -111753,O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.3557598,10490 -111757,COC(=O)c1ccc(-c2ccco2)n1Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,1,0.32646945,11625 -111759,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)N2CCN(c4ccc(F)cc4)CC2)C3C1=O,0,0.097873546,26356 -111760,O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1,0,0.59403044,4103 -111761,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccco4)cc3C2=O)CC1,0,0.10253125,25993 -111764,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1,0,0.07640088,27746 -111767,Brc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1,0,0.5611686,4779 -111768,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC,0,0.15324524,22086 -111776,Cc1c(NC(=O)CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.15900251,21653 -111778,Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.41694853,8324 -111782,O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1,0,0.12963624,23945 -111787,CCOC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)C3CCN(C(=O)OCC)CC3)cc2)CC1,0,0.097708404,26371 -111788,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCN1CCN(c2ccccc2F)CC1,0,0.17624009,20298 -111792,COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1,0,0.5579883,4862 -111796,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.13393886,23634 -111799,COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C)cc1OC,0,0.15691656,21816 -111800,Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.4008097,8840 -111805,CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1,0,0.17303358,20565 -111808,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,0,0.22112161,17156 -111815,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1,0,0.14798579,22502 -111816,O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC2(CC1)OCCO2,0,0.08788852,27029 -111817,CCOC(=O)N1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.12210185,24514 -111822,O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.15642272,21858 -111823,Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1,0,0.50915223,5969 -111824,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.06082113,28492 -111827,Cn1c2ccccc2c2c(C(=O)NCCCN3CCCC3=O)cn(C3CCCCC3)c(=O)c21,0,0.11136948,25327 -111828,CN1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.22426455,16971 -111831,O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1ccccc12,0,0.16732492,21024 -111832,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.10904121,25526 -111836,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.18473697,19693 -111837,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,0,0.16210762,21425 -111841,CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1,0,0.16733341,21022 -111853,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1,0,0.11875707,24736 -111854,Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1,0,0.10380435,25903 -111856,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc2n(C)c1=O,0,0.057510182,28612 -111860,CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.18013826,20018 -111861,CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1,0,0.0814847,27442 -111864,COC(=O)C1(C(F)(F)F)N=C2Sc3ccccc3N2C(N2CCOCC2)=N1,0,0.3204585,11909 -111865,CCOC(=O)C1CCN(c2c(N3CCCC(C(=O)OCC)C3)c(=O)c2=O)CC1,0,0.06920642,28113 -111871,CCc1nn(C(C)C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc3occc3n12,0,0.17274676,20591 -111878,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1,0,0.23838389,16089 -111880,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc2n(C)c1=O,0,0.09900746,26267 -111881,O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.6052284,3876 -111882,O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06901944,28122 -111890,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1,0,0.6075048,3831 -111891,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1,0,0.5009292,6170 -111893,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CCc1ccccc1,0,0.120753296,24601 -111900,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCCN(C)c2ccccc2)c(C)o1,0,0.113273785,25182 -111901,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN(C)C1CCCCC1,0,0.09077132,26840 -111913,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2)N1CCCC1,0,0.075887114,27774 -111915,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)c(OC)c1,0,0.6125584,3743 -111923,CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.2304149,16586 -111928,CCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C,0,0.74613106,1501 -111930,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2,0,0.50167865,6147 -111931,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1,0,0.16072847,21531 -111932,O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2,0,0.60752475,3828 -111933,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1,0,0.47417697,6772 -111934,CCOc1ccc(CCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1OCC,0,0.20092863,18528 -111935,O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.11874888,24739 -111939,O=C(CCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.25716063,14952 -111940,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.35104826,10652 -111941,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.354982,10510 -111942,NC(=O)C1CCN(CCCNC2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.15429632,22011 -111944,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C,1,0.2751009,13981 -111961,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,0,0.12909696,23993 -111968,CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.20481972,18275 -111987,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.102076516,26038 -111992,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCCCC3)cc2)cc1,0,0.13631415,23455 -111993,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1,0,0.3124255,12277 -111994,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.13188718,23774 -111997,Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1,0,0.101972215,26044 -112000,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.08969661,26913 -112004,COc1cc2c(cc1OC)C(C(=O)NCCN1CCOCC1)C1c3ccccc3CCN1C2=O,0,0.26161042,14710 -112005,N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12,0,0.24634868,15588 -112009,COc1ccc(-c2nc(CSCC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)cc1OC,0,0.17911424,20089 -112011,COc1ccc(CN2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)c(OC)c1OC,0,0.091117635,26812 -112015,Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1,1,0.57124627,4577 -112017,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1,1,0.5940005,4104 -112018,O=C(NCCN1CCN(Cc2ccccc2)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.39237884,9128 -112019,O=C(NCCN1CCN(c2ccccc2F)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.49291635,6349 -112028,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)NC1CCCC1,0,0.09082402,26836 -112030,O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.5290424,5479 -112031,CCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.16934864,20842 -112035,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1,0,0.09563903,26516 -112036,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1,0,0.098266765,26325 -112038,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1,0,0.28371605,13542 -112039,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.11379912,25136 -112041,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1,0,0.24820808,15478 -112045,CCOC(=O)N1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1,0,0.121044636,24583 -112050,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.19013761,19289 -112051,O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.16773675,20970 -112052,O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2,0,0.17752622,20203 -112055,Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21,0,0.42927918,7953 -112058,CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2c1,0,0.24444257,15704 -112061,CCOC(=O)C1CCCN(C(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)C1,0,0.04092481,29056 -112062,Cc1cc2c(cc(C(=O)N3CCC(C(=O)NC4CCCC4)CC3)n2Cc2c(F)cccc2Cl)o1,0,0.3991177,8895 -112063,O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1,0,0.6987635,2233 -112065,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.103570454,25915 -112067,CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1,0,0.3288295,11531 -112071,CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)CC1,0,0.12348208,24408 -112072,COc1ccc(C2C(C(=O)NCC3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1,0,0.18950322,19340 -112073,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)CC1C,0,0.26711172,14422 -112075,CCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(OC)cc4s3)CC2)CC1,0,0.12162944,24546 -112079,CN1CCCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.11744295,24855 -112080,CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.15918405,21644 -112083,O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCc5ccccc54)CC3)ccc2N1,0,0.16865383,20895 -112084,O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1,0,0.0850887,27213 -112086,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.24073988,15937 -112089,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1,0,0.1692096,20857 -112090,CCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.25148043,15297 -112091,CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNC(=O)c1ccccc1,0,0.061452843,28463 -112100,O=C(CC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.18958385,19331 -112101,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1,0,0.12007142,24638 -112103,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14433278,22806 -112105,Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1N1CCN(C)CC1)CO2,0,0.60636663,3851 -112108,CCOC(=O)N1CCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1,0,0.11666127,24923 -112109,CCn1c(C(=O)N2CCC(C(=O)NCCCSC3CCCCC3)CC2)cc2sccc21,0,0.15170272,22215 -112111,Nc1nc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)nc(N2CCOCC2)n1,0,0.63029504,3387 -112117,Cc1ccc(CC(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)CC2)cc1,0,0.3041637,12621 -112127,CN1N=C(C(=O)Nc2ccc3c(c2)CCC3)CCC1=O,0,0.23127146,16536 -112128,Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccccc1,0,0.06808745,28169 -112136,O=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.307461,12468 -112137,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3CCCN3CC)c21,0,0.20377262,18342 -112140,COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.1311219,23831 -112141,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCN(Cc2ccccc2)CC1,0,0.104239866,25864 -112143,O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O,0,0.32903656,11517 -112145,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)C1,0,0.06795946,28177 -112147,O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.17151114,20675 -112149,O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,0,0.26454753,14541 -112151,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1,0,0.113579236,25155 -112152,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13750161,23351 -112162,Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc5c(c3)OCO5)C4C2=O)cc1,0,0.23548503,16280 -112164,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.13593857,23477 -112169,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CC1NC(=O)NC1=O,0,0.07225687,27965 -112170,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,0,0.1642515,21271 -112173,O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.08965527,26919 -112178,COc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1,0,0.08693806,27094 -112180,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC,0,0.79211926,943 -112181,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c3ccccc3c2=O)c1,0,0.096895255,26422 -112182,COc1cc2c(cc1OC)C(C(=O)NCc1cccnc1)C(c1cccnc1)N(C)C2=O,0,0.18991788,19306 -112183,CC(C)Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1,0,0.20409115,18322 -112184,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1,0,0.081617154,27437 -112186,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC2)c(OC)c1,0,0.3026203,12677 -112187,Cc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnn2c1C,0,0.64713615,3079 -112188,COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1OC,0,0.21460497,17582 -112192,O=C(NCc1ccco1)c1cc(=O)c2ccccc2o1,0,0.25714046,14953 -112196,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)CC1,0,0.098442554,26307 -112197,COc1ccc(N2CCN(C(=O)C3CCC(Cn4c(=S)[nH]c5ccccc5c4=O)CC3)CC2)cc1,0,0.25137034,15303 -112207,COC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.12267971,24477 -112210,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCC1,0,0.097003795,26411 -112215,Cn1c(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc2sccc21,0,0.24256787,15821 -112217,COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12,0,0.73033375,1763 -112222,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.3270381,11605 -112225,Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.029055944,29202 -112249,Cc1cc(C)n(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1,0,0.05747097,28614 -112252,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.09507888,26560 -112253,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21,0,0.14125574,23070 -112254,O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.19060764,19250 -112258,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.17226876,20629 -112261,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1=O,0,0.11403695,25118 -112264,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCCC1,0,0.095689006,26513 -112265,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.10311925,25940 -112267,COCCCNC(=O)c1oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1C,0,0.15797882,21730 -112269,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)N1CCC2(CC1)OCCO2,0,0.23898312,16055 -112271,CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.317215,12059 -112272,Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.18989389,19309 -112275,COc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1,0,0.21711023,17416 -112276,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC3)c21,0,0.151722,22213 -112281,NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.11213657,25269 -112284,CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,0,0.20608647,18179 -112292,Cc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccccc1,0,0.8039671,799 -112295,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1,0,0.28871635,13307 -112298,CC1CCCCN1CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.38589224,9381 -112299,O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccccn1,0,0.5660816,4667 -112301,Cc1ccc2cc3c(=O)n(C)cc(C=O)c3nc2c1,0,0.59153926,4157 -112307,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccccc1,0,0.05901231,28557 -112308,Cc1cccc(C)c1NC(=O)C1(NC(=O)C2CCCN2C(=O)OC(C)(C)C)CCCCC1,0,0.08988491,26898 -112310,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1,1,0.36195076,10230 -112311,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1,0,0.052680586,28785 -112312,COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1,0,0.38508922,9406 -112314,CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12,0,0.4455597,7504 -112316,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)CC1,0,0.16637377,21098 -112319,Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1,0,0.39952374,8881 -112326,COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3ccc(Br)cc3)c2cc1OC,0,0.5872699,4245 -112332,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccn1,0,0.14349294,22890 -112335,O=C(COc1ccccc1)NCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.08028628,27531 -112338,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCN(c2nnc(-n3cccc3)s2)C1,0,0.098090634,26343 -112339,O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.16641662,21093 -112340,CC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.10010856,26193 -112342,CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21,0,0.19921878,18647 -112345,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)N1CCCCC1,0,0.076368354,27749 -112347,O=C(CSc1nnc(-c2cccs2)o1)NCc1ccco1,0,0.13779342,23334 -112350,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.5528721,4951 -112355,CCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.18073359,19978 -112356,CCn1cc(C(=O)N2CCN(C3CCCCC3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.17355311,20518 -112357,CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.09250715,26730 -112364,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.0809299,27484 -112369,COc1ccc(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1,0,0.27657506,13913 -112371,CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2)CC1,0,0.1490023,22423 -112372,O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCC1CCCO1,0,0.136874,23408 -112379,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)N1CCC2(CC1)OCCO2,0,0.077615626,27676 -112380,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.061094265,28477 -112384,O=C(Cn1c(=O)n(CCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1,0,0.08328909,27328 -112390,COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC,0,0.32410803,11734 -112391,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.21733555,17402 -112392,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1,0,0.21331745,17669 -112396,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.121295355,24573 -112397,CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1,0,0.17352545,20522 -112402,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)NCc1ccco1,0,0.15946722,21619 -112412,Cn1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11820042,24779 -112414,CCOc1ccc(-c2n[nH]c(C)c2-c2ccccn2)c(O)c1,0,0.7933655,933 -112420,CCN(Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.47390643,6778 -112431,Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCCC1,0,0.045461807,28951 -112434,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1,0,0.104456,25850 -112442,COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.09409305,26632 -112443,Cc1ccc2nc(COc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc(=O)n2c1,0,0.37640375,9714 -112444,CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=O,0,0.104144074,25871 -112446,CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1,0,0.19300449,19065 -112447,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)N1CCCc2ccccc21,0,0.330796,11442 -112450,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CC2)s1,0,0.14878844,22447 -112452,O=C(c1ccco1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.20588386,18191 -112455,COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1,0,0.14040095,23128 -112460,CC1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC(C)O1,0,0.20933883,17932 -112462,CN(CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.15565382,21928 -112464,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.7999363,851 -112465,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.22776993,16770 -112469,Cc1c(NS(=O)(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.08723379,27071 -112474,CC1(C)CC(=O)C2=C(C1)OC(=O)C2(NC(=O)c1cccs1)C(F)(F)F,0,0.24971646,15396 -112477,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21,0,0.25786448,14915 -112478,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21,0,0.3618249,10236 -112479,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21,0,0.1220372,24519 -112480,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21,0,0.27938294,13762 -112483,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCOCC2)CC1C,0,0.22401947,16985 -112484,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)CC1C,0,0.30256888,12680 -112488,CCOC(=O)N1CCN(C(=O)c2ccc3nc4cc(Cl)ccc4c(=O)n3c2)CC1,0,0.6086146,3807 -112490,Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.14299369,22940 -112492,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.19229347,19120 -112493,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.26283056,14643 -112495,COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.119968936,24646 -112502,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1,0,0.10843968,25568 -112504,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1,0,0.17424768,20465 -112508,CCOc1ccccc1NC(=O)CCSc1nc2n[nH]c(C)c2c(=N)n1-c1ccccc1Cl,1,0.87796,208 -112517,O=C(CSc1nncs1)NCCCc1ccccc1,0,0.092478245,26734 -112519,O=c1cc(CSc2n[nH]c(-c3ccncc3)n2)nc2sccn12,0,0.2718349,14137 -112520,CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1C1CCCCC1,0,0.12233824,24497 -112522,COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1,0,0.3533777,10560 -112523,O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.05774946,28598 -112524,CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCC2,0,0.2657812,14488 -112528,O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2,0,0.2620774,14690 -112531,CCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2[nH]ncc2c1=O,0,0.36929896,9988 -112534,Cc1csc(SCC(=O)NC(=O)NC2CCCC2)n1,0,0.087424256,27057 -112540,CCN(CCCNC(=O)CCCN1C(=O)COc2ccc(C)cc21)c1cccc(C)c1,0,0.11607241,24966 -112542,O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.1510495,22264 -112543,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cc1,0,0.091797344,26775 -112546,CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1,0,0.16769119,20980 -112547,COc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC,0,0.3201379,11927 -112555,O=c1c2ccccc2c(/C=N/NS(=O)(=O)c2ccccc2)c(O)n1-c1ccccn1,0,0.27434462,14018 -112560,O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12983055,23929 -112561,CN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1,0,0.11876794,24734 -112563,Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.16751598,20996 -112564,CCOC(=O)N1CCC(NC(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1,0,0.69102824,2345 -112565,COc1ccc(CN2CC(C(=O)NCCN3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.18062855,19986 -112566,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1,0,0.23407248,16368 -112567,Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.3223823,11819 -112568,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CCCCC2)cc1,0,0.17907949,20093 -112569,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N2CCCCC2)cc1,0,0.3499074,10698 -112580,O=C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.088769555,26979 -112582,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1,1,0.7936648,925 -112592,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.09084981,26834 -112593,O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(N2CCCC2=O)cc1,0,0.2646136,14537 -112600,COC(=O)c1sc(S(=O)(=O)N2CC[NH+](CCO)CC2)c(C(=O)OC)c1C,0,0.1325186,23736 -112611,N#Cc1c(-c2ccccc2)nc(SCc2nc(N)nc(N3CCCCC3)n2)[nH]c1=O,0,0.6573132,2913 -112623,CC(C)CN1C(=O)C(=O)N(CC(=O)NC2CCCc3ccccc32)C1=O,0,0.1857069,19618 -112631,Cc1cnc(C(=O)OCC(=O)NC2CCCCCC2)cn1,0,0.11095869,25364 -112638,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(Cc2ccco2)C1,0,0.08893952,26967 -112641,OCCNc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1,0,0.36829475,10018 -112642,O=C(CSc1ncn[nH]1)Nc1ccc(OCc2ccccc2)cc1,0,0.29930374,12829 -112643,O=C(NNc1c(F)c(F)cc(F)c1F)c1cc2ccccc2oc1=O,0,0.5917011,4154 -112653,CCOC(=O)c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1,0,0.13889116,23245 -112654,O=C(COc1cccc2cccnc12)NCc1cccs1,0,0.3309805,11433 -112655,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.40098456,8833 -112681,COc1ccc(CCNC(=O)COc2nsnc2N2CCOCC2)cc1OC,0,0.08898144,26964 -112689,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)C1,0,0.16215092,21424 -112690,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)Cc1ccccc1,0,0.12512034,24273 -112692,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C,0,0.09707327,26406 -112698,COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1,0,0.14312375,22925 -112699,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.26939344,14282 -112700,Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.2387401,16074 -112701,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.25596187,15024 -112702,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.17681043,20251 -112704,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,0,0.16202869,21432 -112705,Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.099582866,26221 -112706,Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.28241405,13609 -112707,Cc1c(C(=O)NCc2ccco2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.2578992,14910 -112708,CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21,0,0.09752385,26383 -112709,CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1,0,0.1217524,24537 -112710,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1,0,0.21766442,17382 -112712,CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C,0,0.11534685,25019 -112714,NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1,0,0.62571985,3485 -112715,O=c1c2ccccc2nnn1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1,0,0.69038075,2357 -112717,COc1cc(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1,0,0.05707168,28623 -112722,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15629801,21870 -112727,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1,0,0.2436626,15744 -112730,CC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O,0,0.19403863,18996 -112731,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)c1ccco1,0,0.07885612,27613 -112733,COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1,0,0.031190962,29189 -112745,CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)n(-c2ccccc2)n1,0,0.26606902,14478 -112746,CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)C1CCS(=O)(=O)C1,0,0.10686795,25676 -112747,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.4974584,6250 -112748,CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C,1,0.45521468,7241 -112751,O=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2N1,0,0.07587449,27775 -112754,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.19367312,19029 -112757,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.3612864,10261 -112758,O=C(CN1CCOCC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.19628647,18841 -112759,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.18467349,19699 -112761,Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)n1C,0,0.395086,9040 -112762,NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCC2,0,0.34485474,10882 -112763,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC1CCCO1,0,0.090394594,26864 -112764,CC(c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C,0,0.19744945,18769 -112765,Cc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12,0,0.26769122,14382 -112766,CCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C,0,0.28245363,13605 -112768,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.5632862,4731 -112769,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1,0,0.56562674,4677 -112770,Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1,0,0.122665256,24479 -112773,O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O,0,0.053233214,28763 -112776,COC(=O)c1sc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C(=O)OC)c1C,0,0.37242532,9879 -112779,CC(c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C,0,0.14820318,22485 -112781,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1,0,0.22422975,16973 -112782,Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)c2C)no1,0,0.77983946,1100 -112783,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2,0,0.5524004,4961 -112784,C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12,0,0.53309286,5394 -112786,CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C,0,0.14495231,22766 -112787,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCCC1=CCCCC1,0,0.058193933,28585 -112789,C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.082481645,27371 -112790,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1,0,0.30703256,12487 -112792,COc1ccc(C)cc1C(=O)CCC(=O)Nc1ccccc1N1CCOCC1,0,0.16434813,21262 -112793,OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21,0,0.74456203,1529 -112794,CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc2)CC1,1,0.29137057,13180 -112795,O=C(CSc1nnc(Cc2ccccc2)o1)NCCN1C(=O)CSC1=O,0,0.045873817,28945 -112797,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.0940558,26635 -112798,COCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1,0,0.36461157,10135 -112801,COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.6466248,3084 -112803,O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.19791068,18739 -112804,CCn1c(SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.08676633,27109 -112805,O=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.32429418,11728 -112806,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.06204765,28439 -112807,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1,0,0.42392176,8106 -112809,CCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.20470545,18284 -112812,CCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C(=O)OC)o1,0,0.5604708,4802 -112813,CCn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccco1,0,0.12513551,24271 -112814,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.19348055,19040 -112819,O=C(OCc1cccs1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.45182523,7322 -112820,Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN21,0,0.10387031,25896 -112822,Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1,0,0.3672591,10053 -112823,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.076436035,27742 -112824,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC,0,0.45891568,7148 -112825,COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20284104,18397 -112826,O=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1=COCCO1,0,0.17042494,20761 -112827,Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C,0,0.82870877,564 -112828,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1,0,0.09022354,26875 -112831,Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C,0,0.5536236,4942 -112833,COc1ccc(C2C(C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.10221298,26028 -112834,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.1576844,21752 -112835,CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.27816227,13816 -112836,CCOc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1OCC,0,0.26436758,14552 -112837,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.535503,5343 -112839,COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12,1,0.60234755,3945 -112840,CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C,0,0.38626823,9375 -112841,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.019059693,29241 -112842,CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1,0,0.40845132,8600 -112844,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.073028944,27928 -112845,Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1,0,0.07259257,27950 -112846,O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08051717,27512 -112847,CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)[nH]c(=O)c2c1C,0,0.3724432,9878 -112851,O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(C2CC2)s1,0,0.28184325,13650 -112856,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.1819386,19886 -112857,Cc1c(NC(=O)C(C)OC(=O)CC2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C,0,0.08556222,27182 -112858,N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2,0,0.5742961,4508 -112861,CCN(C(=O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1,0,0.100995995,26120 -112873,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C,0,0.30456355,12598 -112877,O=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CC2)s1,0,0.20851946,17999 -112880,CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.20774145,18049 -112881,C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O,0,0.23974778,16005 -112883,CN(C)P(=O)(C(=Nc1ccccc1)N1CCCC1)N1CCCC1,0,0.09230968,26738 -112886,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.106453285,25703 -112887,Cn1c(N)c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(=O)n(C)c1=O,0,0.06555689,28292 -112888,CCCCn1c2c(c(=O)n(C)c1=O)C(CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2,0,0.06390373,28361 -112889,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)CC1,0,0.08257414,27364 -112890,CCn1cnc2c1c(=O)n(Cc1nnc3n1-c1ccccc1SC3)c(=O)n2Cc1ccccc1,0,0.27432778,14020 -112892,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C,0,0.18104199,19955 -112896,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.20418563,18315 -112897,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2C,0,0.2933907,13092 -112898,O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.27170432,14145 -112899,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1,0,0.39939848,8886 -112903,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1,0,0.30529514,12573 -112905,CCCCn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC,0,0.15960997,21608 -112906,COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F,0,0.3255645,11665 -112908,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCc1ccco1,0,0.46081996,7086 -112909,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.3423581,10973 -112912,O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1,0,0.5739553,4514 -112914,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.33388594,11324 -112917,O=c1c2ccccc2c(C=Nc2ccc(Cl)cn2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1,0,0.7169034,1959 -112918,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1,0,0.32836887,11557 -112919,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.2353502,16288 -112920,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12696,24147 -112921,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ccc(NC(=O)c2ccco2)cc1,0,0.4192419,8253 -112922,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.16791253,20953 -112924,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.6456808,3104 -112928,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1,0,0.02720398,29218 -112930,COc1cc(-c2nnc(COC(=O)C3c4ccccc4Oc4ccccc43)o2)cc(OC)c1OC,0,0.68978333,2372 -112931,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.2225464,17068 -112932,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.11858352,24753 -112933,Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1,0,0.41975555,8235 -112934,O=C(OCc1nnc(-c2ccccc2)o1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.41658336,8333 -112936,N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1,0,0.1767366,20258 -112937,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1CC1)n2-c1ccccc1OC,0,0.30731252,12476 -112940,Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.048334096,28889 -112941,O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2744746,14014 -112942,Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19550726,18902 -112943,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C,0,0.5142915,5842 -112944,O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21,0,0.2452574,15661 -112946,Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1,0,0.12647542,24170 -112951,CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O,0,0.30234545,12697 -112954,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CCCc3ccccc32)n(C)c1=O,0,0.05162979,28819 -112955,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.083470665,27321 -112961,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.049766775,28861 -112964,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.10749241,25634 -112968,Cc1ccc(CN2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)CC2=O)cc1,0,0.3564928,10465 -112973,COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1,1,0.86845046,257 -112974,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1,0,0.13358478,23662 -112975,Cc1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.034235448,29152 -112976,O=S(=O)(c1ccc2oc(SCc3cn4ccsc4n3)nc2c1)N1CCOCC1,0,0.19050863,19261 -112978,O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16367285,21318 -112980,COc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.20767426,18059 -112983,O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.22358665,17006 -112986,CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC,0,0.55238104,4963 -112991,CN(c1ccc(OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccccc1,0,0.3446326,10889 -112992,CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1,0,0.21549636,17525 -112998,O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1875029,19480 -112999,COC(=O)c1ccc(CN(c2ccccc2OC)S(=O)(=O)c2cccs2)o1,0,0.4922824,6358 -113000,Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1,0,0.28776923,13352 -113001,O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC1CCCc2ccccc21,0,0.20125118,18505 -113006,Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.3763175,9719 -113009,NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.27250186,14108 -113010,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.6574084,2911 -113013,COc1cc(-c2nnc(COC(=O)CSc3cc(C)c4ccccc4n3)o2)cc(OC)c1OC,0,0.5888916,4212 -113014,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12,0,0.11203957,25277 -113016,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1,1,0.14600842,22677 -113020,O=C(OCn1nnc2ccccc2c1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.06704683,28225 -113021,O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O,0,0.16885905,20878 -113024,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1,0,0.15294884,22112 -113027,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1,0,0.12499103,24280 -113029,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O,0,0.42046186,8210 -113032,COc1cc2c(cc1NC(=O)COC(=O)C1CC(=O)N(Cc3ccco3)C1)oc1ccccc12,0,0.11502213,25041 -113033,Cc1c(NC(=O)C(C)OC(=O)C(NC(=O)c2ccco2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.053459354,28753 -113034,Cc1c(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.087499365,27054 -113036,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2o1,0,0.066686444,28238 -113037,CCOC(=O)c1c(NC(=O)CN(C)C2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C,0,0.23271038,16443 -113039,CCc1n[nH]c(=S)n1/N=C/c1c[nH]c2ccc(Br)cc12,0,0.47899124,6652 -113044,CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1,0,0.081184015,27463 -113046,CCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1,0,0.09258723,26723 -113048,CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1,0,0.33552885,11260 -113050,CC(C)(CSc1nncn1/N=C/c1ccco1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.16295657,21360 -113052,COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.3830006,9470 -113055,CC(c1ccco1)N(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccn1,0,0.2402847,15969 -113058,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1cc2c(s1)CCC2,0,0.427304,8020 -113059,CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.45367345,7276 -113060,CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O,0,0.3653196,10111 -113061,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19023602,19287 -113062,CCC(c1nnc(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)o1)N(C)C,0,0.16529277,21180 -113063,Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.36863533,10009 -113065,COc1ccc(C(CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1,0,0.17986104,20045 -113067,O=C(OCC(=O)N1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.050908163,28836 -113068,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C,0,0.19885033,18670 -113069,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.30757165,12466 -113070,Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1Cc1cccs1,0,0.270582,14213 -113073,COCCn1c(N)c(NCc2ccccc2)c(=O)n(CC(=O)Nc2cc(C)ccc2C)c1=O,0,0.2689041,14308 -113074,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2,0,0.060648322,28497 -113088,C=Cn1ccnc1P(=S)(c1ccc2c(c1)c1ccccc1n2CC)c1nccn1C=C,0,0.6409997,3185 -113093,CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCCCn2ccnc2)cc1,0,0.20621051,18169 -113095,Cc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1,0,0.3261227,11637 -113097,Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.101128,26108 -113098,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCN1C(=O)CSC1=O,0,0.09764239,26379 -113099,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NCCC3=CCCCC3)o2)c1,0,0.16385306,21307 -113100,O=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1,0,0.5805598,4378 -113101,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1,0,0.08939031,26941 -113102,CCCc1cc(-c2n[nH]c(C)c2-c2ccc(C(=O)OCC)o2)c(O)cc1O,0,0.807976,760 -113103,O=C1CSC(c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1,0,0.5708428,4586 -113104,c1ccc(N=P(c2nc3ccccc3o2)(N2CCOCC2)N2CCOCC2)cc1,0,0.4953207,6292 -113107,O=C(OCCN(CCOC(=O)c1ccncc1)S(=O)(=O)c1cccs1)c1ccncc1,0,0.13041063,23882 -113109,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.5082081,5992 -113110,OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1,0,0.24875832,15445 -113112,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.6788792,2551 -113116,CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1,0,0.1804231,20002 -113119,COc1ccc(-c2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2C)cc1,0,0.895522,127 -113120,Cn1c(N)c(C(=O)COC(=O)CCC2CCCCC2)c(=O)n(C)c1=O,0,0.09878725,26288 -113121,O=C(NN1C(=O)CSC1=S)C(=O)NN1C(=O)CSC1=S,0,0.14182884,23035 -113123,O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.061237644,28475 -113124,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c1C,0,0.102905005,25957 -113125,COc1ccccc1COCC(O)CNCC1(N2CCCCC2)CCCCC1,0,0.16455868,21245 -113126,Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12,0,0.3745017,9799 -113127,COc1cc(C(C)=O)ccc1OCC(O)CNCC1(N2CCCCC2)CCCCC1,0,0.12616912,24189 -113128,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.06581681,28277 -113129,CN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1,0,0.6764101,2592 -113135,Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.10816881,25588 -113139,Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1Cc1cccs1,0,0.5326854,5402 -113140,CCCN(C(=O)CSc1nnc(-c2ccoc2C)n1N)C1CCS(=O)(=O)C1,0,0.024481779,29230 -113143,COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.11025509,25410 -113145,CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,0,0.6489608,3037 -113146,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)C(c1ccccc1)c1ccccc1,0,0.06463063,28333 -113148,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2,0,0.2515996,15290 -113149,COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1,0,0.14314803,22921 -113152,O=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12,0,0.52409583,5595 -113153,COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1,0,0.54627615,5100 -113154,Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)cc1,0,0.18124855,19942 -113155,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1,0,0.20159177,18478 -113157,COc1ccc(C(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1,0,0.08986047,26899 -113158,O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.10053028,26159 -113159,O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)c1ccco1,0,0.23195893,16496 -113160,Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1,0,0.6680279,2732 -113162,Cc1c(NC(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(-c2ccccc2)n1C,0,0.074349016,27855 -113164,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2,0,0.08296938,27347 -113166,CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.2546697,15088 -113168,O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12,0,0.63965195,3208 -113171,Cc1cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1Cc1ccco1,0,0.7189435,1923 -113172,C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1,0,0.063621245,28372 -113173,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCCC2)cc1,0,0.1323075,23748 -113174,Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1,0,0.1899456,19305 -113175,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.06275892,28405 -113176,O=C(CCc1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.074913815,27826 -113177,N#Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)oc(-c2ccccc2)c1-c1ccccc1,1,0.48646522,6492 -113178,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.1610021,21506 -113179,CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccn1,0,0.046677694,28927 -113180,Cc1nn(CCc2nc(-c3ccco3)cs2)c2[nH]c(=O)cc(C(F)(F)F)c12,0,0.51004547,5948 -113182,O=C(NC1CCS(=O)(=O)C1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16756271,20991 -113184,CCn1c(CSc2nnc(-c3ccoc3C)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.2916031,13167 -113185,COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1,0,0.4526557,7301 -113187,O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.086529195,27121 -113188,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1,0,0.24119961,15908 -113189,Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1,0,0.399653,8877 -113192,C=Cn1ccnc1P(=S)(c1c(C)nn(-c2ccccc2)c1C)c1nccn1C=C,0,0.48033914,6624 -113194,O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.30727154,12478 -113195,COC(=O)c1cc2c(s1)N=C(c1ccccc1)N(C)P2(=O)N1CCOCC1,0,0.42052135,8206 -113200,O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.30941528,12392 -113201,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.57635385,4466 -113203,CCN(CC)P1(=O)OC(c2cc(OC)c(OC)c(OC)c2)=Nc2c1c(C)nn2-c1ccccc1,0,0.6641522,2803 -113206,Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1Cc1ccc2c(c1)OCO2,0,0.35838193,10379 -113208,COc1ccccc1NC(=O)Cc1noc(CSc2nnnn2-c2cccc(C)c2)n1,0,0.41366223,8419 -113214,CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.3988223,8905 -113215,O=S(=O)(c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1,0,0.13045731,23876 -113223,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1,0,0.42273897,8136 -113227,Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2,0,0.08612764,27152 -113228,CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1,0,0.6005958,3979 -113229,COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1,0,0.57176375,4561 -113232,Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1,0,0.4025858,8774 -113233,O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1,0,0.23160277,16515 -113236,O=C1C=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC1,0,0.45923957,7135 -113239,S=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1,0,0.43893903,7667 -113242,Nc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n[nH]1,0,0.17053051,20753 -113245,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCCCN1CCOCC1,0,0.2337171,16392 -113249,N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1,0,0.5468655,5085 -113258,CCn1c2ccccc2c2cc(NC(=O)CNCC3CCCO3)ccc21,0,0.47848108,6664 -113259,OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1,0,0.4710932,6840 -113264,Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1,0,0.110505804,25392 -113266,COc1cc(C(=O)NCC(c2ccco2)N2CCCC2)ccc1OCc1c(C)noc1C,0,0.1796723,20056 -113268,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2,0,0.08741436,27060 -113269,COCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(N)=O)c1C,0,0.22128242,17150 -113270,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O,0,0.23279235,16433 -113273,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.46435416,7003 -113274,CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1,0,0.28278792,13587 -113275,COc1cc(C(=O)NCCc2ccc3c(c2)OCCO3)ccc1OCC(=O)N1CCOCC1,0,0.06255759,28413 -113280,O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.28028384,13718 -113281,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1,0,0.14244908,22986 -113284,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1,0,0.48100963,6611 -113285,O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.2798877,13732 -113288,O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.26853752,14332 -113291,O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccccc2)o1,0,0.24885768,15438 -113292,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.039891385,29074 -113293,Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C,0,0.24250999,15826 -113294,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.107145086,25656 -113296,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C,0,0.5077255,6001 -113297,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.5642821,4708 -113298,Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12,0,0.6540071,2959 -113302,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C,0,0.2185152,17325 -113303,O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.044621576,28973 -113304,O=C(c1ccco1)N1CCN(CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)CC1,0,0.060644604,28500 -113306,NC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16526292,21183 -113307,COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.17644736,20278 -113308,O=S(=O)(c1ccc(Oc2ccc(-c3nnco3)cc2)nc1)N1CCC(Cc2ccccc2)CC1,0,0.3124252,12278 -113310,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07326415,27916 -113311,CC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1,0,0.41807866,8291 -113312,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1,0,0.2551765,15056 -113313,CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,0,0.099522725,26232 -113314,Cc1ccc(S(=O)(=O)NCCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.18492857,19681 -113316,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.46794623,6915 -113319,Cc1nc2ccccc2nc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.5656628,4676 -113320,COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1,0,0.5909438,4166 -113321,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O,0,0.13060804,23864 -113322,CC(=O)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)c2cccnc2)CC1,0,0.08288144,27350 -113328,C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1,0,0.16562946,21152 -113329,CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n2Cc1ccccc1,0,0.18512067,19665 -113331,CC1Cc2ccccc2N1CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.25797987,14901 -113334,O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1,0,0.6682932,2727 -113335,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.120885074,24596 -113336,Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2,0,0.5939437,4109 -113346,Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1,0,0.50501674,6071 -113347,Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12,0,0.50666356,6026 -113348,CC(NCC1(N2CCOCC2)CCCCC1)C(=O)N1CCc2ccccc21,0,0.13520555,23538 -113350,C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(N2CCOCC2)cc1,1,0.7348814,1681 -113351,O=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCO2,0,0.04314134,29011 -113353,Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O,0,0.22968815,16634 -113354,O=C(NCc1ccncc1)C(=O)C1C(=O)Nc2ccccc21,0,0.11627104,24944 -113365,Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)ccc1=O,0,0.28541037,13464 -113367,COc1ccc(OCCN2CCN(C3CC(=O)N(CCC(C)C)C3=O)CC2)cc1,0,0.22544974,16906 -113368,COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.13091901,23847 -113369,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.25390995,15137 -113372,O=C1N(S(=O)(=O)c2ccccc2F)C(=O)C2(CCCC2)N1S(=O)(=O)c1ccccc1F,0,0.13041057,23883 -113373,CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1,0,0.32463163,11718 -113375,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22030315,17203 -113376,C=CCn1c(SCC2=C(C(=O)OCC)C(C)NC(=O)N2)nnc1C1CCCCC1,0,0.08093421,27482 -113378,COCCn1c(C)cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.096648015,26435 -113381,CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1,0,0.24896033,15430 -113382,CCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C,0,0.24594231,15607 -113383,CCOc1ccc(N2C(=O)CN(c3cccc4ccccc34)C2=S)cc1,0,0.6858499,2445 -113385,S=C(N/N=C/c1ccc2ncccc2c1)Nc1ccccc1,0,0.72514176,1829 -113386,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.116589665,24928 -113392,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC2CCCN(C)C2)cc1OC,0,0.16301161,21351 -113394,Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C,0,0.40682802,8655 -113395,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCc4ccccc43)CC2)cc1,0,0.12969588,23942 -113396,CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.32141966,11860 -113398,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.3779382,9648 -113399,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)cc1,0,0.2273577,16795 -113400,CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C,0,0.328624,11543 -113402,Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,0,0.16656415,21077 -113407,CCn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1,0,0.28397867,13521 -113410,O=C(c1ccco1)N1CCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2Cl)CC1,0,0.11793902,24800 -113411,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.18160503,19915 -113417,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1,0,0.23698997,16184 -113418,Cc1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)no1,0,0.08647446,27126 -113419,Cc1ccc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(C)o2)o1,0,0.7308893,1752 -113421,Cc1cccc(-n2c(O)c(C=Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)n1,0,0.47702333,6702 -113422,N#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n1,0,0.32468694,11713 -113423,N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1,0,0.70271534,2178 -113424,Cc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C,0,0.48787445,6459 -113425,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.11647958,24933 -113430,O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1,0,0.17524868,20370 -113432,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccn1,0,0.08970113,26911 -113435,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(=O)NCc1ccccc1,0,0.27238336,14117 -113436,O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1,0,0.07889182,27605 -113447,O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3,0,0.3435573,10935 -113449,CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C,0,0.26878262,14315 -113452,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.4224788,8145 -113456,Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2,0,0.27274123,14098 -113463,CCN(C(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C1CCS(=O)(=O)C1,0,0.091590926,26785 -113465,O=C(CSc1nnc(-c2cccs2)o1)NCC1CN(Cc2ccccc2)CCO1,0,0.11395736,25126 -113466,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1NC(=O)c1ccco1,0,0.6408429,3188 -113467,O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1624659,21395 -113469,Cc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.4630847,7037 -113471,CCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.14870892,22452 -113472,COc1ccc(N2CCN(C(=O)C(CCSC)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.2354323,16283 -113473,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCC(c1ccco1)N1CCCCC1)C2=O,0,0.07641056,27743 -113475,CC(C)CC(C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O,0,0.60611135,3856 -113476,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)n2N)c1,0,0.05222989,28797 -113477,COc1cccc(-n2c(SCc3c(C)noc3C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.41929653,8250 -113479,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCOc5ccccc54)C3=O)CC2)cc1,0,0.09861399,26297 -113480,O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1,0,0.4592522,7134 -113482,Cc1nc2ccccn2c1C(=O)C(=O)Nc1cc(F)ccc1F,0,0.36948347,9975 -113483,O=C(Nc1cccc2c1C(=O)NC2=O)c1cccnc1Cl,0,0.41912988,8258 -113484,O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1,0,0.59776264,4042 -113487,O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1,0,0.36052713,10294 -113489,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.12933171,23978 -113490,COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21,0,0.21525438,17543 -113491,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2,0,0.20764254,18064 -113492,COC(=O)c1ccc(C(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1,0,0.38928652,9253 -113496,N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccco1,0,0.20455797,18296 -113498,COc1ccc(C(CNC(=O)Cc2cc(OC)c(OC)c(OC)c2)N2CCCC2)cc1,0,0.42680848,8035 -113503,COc1ccc(N2C(=O)c3ccccc3NC23CCCC3)cc1,0,0.4703073,6860 -113505,Cc1c(N=C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.21983588,17239 -113510,COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccnc1,0,0.1952677,18921 -113511,O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2375503,16144 -113515,CCC1=NP(N2CCOCC2)(N2CCOCC2)=NC(N2CCOCC2)=C1C,0,0.18624724,19573 -113522,Nc1cc(N)nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.25144634,15298 -113523,COc1ccc(-c2csc(NC(=O)COC(=O)C3=COCCO3)n2)cc1,0,0.22336683,17020 -113524,Cc1nc(Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1,0,0.66727483,2748 -113525,Cc1c(N=C2N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,1,0.17238429,20620 -113530,Cc1csc(NC(=O)c2cc[n+]([O-])cc2)n1,0,0.20974928,17898 -113532,O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1N1CCOCC1,0,0.28239322,13610 -113537,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.081782326,27423 -113539,CCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1,0,0.13868766,23267 -113548,CCCn1nc2ccccc2c1P(=N)(N1CCOCC1)N1CCOCC1,0,0.14689557,22599 -113551,O=c1c2ccccc2nnn1CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,0,0.48260683,6569 -113552,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1578755,21738 -113553,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.3887147,9275 -113555,O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.35161778,10633 -113565,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1C=NCCCn1ccnc1,0,0.17427196,20463 -113567,COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1O,0,0.17417812,20474 -113578,Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O,0,0.39319855,9104 -113581,O=C(CSc1cccc[n+]1[O-])Nc1cccc(Oc2ccccc2)c1,0,0.37418467,9811 -113585,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3C3OC(=O)c4ccccc43)CC2)cc1,0,0.101458155,26087 -113588,N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,0,0.87344646,231 -113594,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.31813788,12007 -113597,c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCCCCC4)nc32)cc1,0,0.7125048,2041 -113614,CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.25584793,15029 -113617,COc1cc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(CCCN4CCOCC4)c(=O)c32)cc1OC,0,0.31662098,12084 -113629,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NC1=NCCS1,0,0.129537,23957 -113634,O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3,0,0.528143,5499 -113635,CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1,0,0.7180316,1947 -113636,CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)OC1C(=O)OCC,0,0.08344402,27323 -113640,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,1,0.3029373,12663 -113647,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.17643377,20280 -113653,COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC,0,0.707705,2090 -113654,O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C=Nc1ccccc1N1CCCC1,0,0.34330124,10945 -113656,Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1,1,0.139285,23218 -113658,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,0,0.12864283,24032 -113668,COc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1,0,0.2794302,13758 -113675,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.2012717,18503 -113676,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1,0,0.12772498,24086 -113680,COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC,0,0.24265155,15814 -113688,CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc(O)c(OC)c2)C2=C(CCCC2=O)N1,1,0.60834616,3816 -113694,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cnn1-c1ccccc1,0,0.08096385,27480 -113697,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1,0,0.13531147,23531 -113706,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3,0,0.22408046,16981 -113709,COc1cccc(-c2nc(N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1O,0,0.86976594,249 -113716,CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O,0,0.23195371,16497 -113718,Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C,0,0.03457163,29147 -113719,O=C(CCN1CCOCC1)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2,0,0.18191446,19890 -113720,CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.10640628,25706 -113725,O=C(CSc1cccc[n+]1[O-])NC1CCCCCCC1,0,0.21333207,17667 -113726,N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1,0,0.7149838,1996 -113732,O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1,0,0.21525227,17544 -113735,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(O)c2)cc1OC,0,0.59911454,4013 -113741,O=C(CSc1n[nH]c(=O)[nH]c1=O)NC1CC1,0,0.07628024,27760 -113744,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.080433436,27518 -113752,O=c1c(C=NCCCn2ccnc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1,0,0.6439503,3135 -113755,CCOC(=O)c1c(CN(C)C)oc2cc(CN(C)C)c(O)c(CSc3ccccc3)c12,0,0.37728748,9683 -113756,C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1,0,0.357612,10416 -113757,CCOC(=O)c1c(C)oc2c(CN3CCN(C)CC3)c(Br)c(OC)c(O)c12,0,0.76024276,1318 -113759,O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.45013514,7362 -113760,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,0,0.91652673,61 -113764,CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1,1,0.6498788,3021 -113773,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCOCC1,0,0.13121638,23829 -113776,CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07633034,27753 -113785,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.17505431,20388 -113789,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1,0,0.37482256,9786 -113793,N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2,0,0.41258505,8449 -113795,CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1,0,0.5821275,4353 -113796,COc1cccc(Cn2c(OCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.25347874,15157 -113805,Cc1c(N=Cc2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.12618881,24188 -113812,Cc1c(NC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)c(=O)n(-c2ccccc2)n1C,0,0.14025344,23146 -113815,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1,0,0.11548382,25007 -113816,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.33422697,11314 -113818,N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1,0,0.6714232,2678 -113825,COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1,0,0.5015843,6150 -113834,COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1,1,0.5203036,5670 -113847,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CS1,0,0.70951104,2070 -113848,CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)CS1,1,0.49351162,6334 -113853,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.6807775,2523 -113857,Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.112459674,25238 -113864,CC(=O)N1CCN(c2ccc(N=Cc3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)CC1,0,0.21528502,17541 -113868,CCOc1ccc2nc(NC(=O)C3=NNC(=O)CC3)sc2c1,0,0.47696388,6704 -113885,Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12,0,0.72503114,1831 -113890,O=C(NC1CCCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.13008428,23912 -113895,O=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.47726977,6696 -113897,NC1=NCC(O)=C1c1nc2ccccc2[nH]1,0,0.5299944,5460 -113898,COc1ccc(/C=C/C(O)=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC,0,0.2671312,14418 -113902,O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.27569294,13950 -113909,O=c1[nH]c(O)c(N=Nc2ccc3c(c2)OCCO3)c(=O)[nH]1,0,0.29236165,13142 -113913,COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1,0,0.84490633,423 -113914,O=C(Nc1nc2ccccc2[nH]1)C1CC1,1,0.23557116,16275 -113918,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.089467,26938 -113920,O=C(NC1=NCCS1)c1cc(-c2cccnc2)nc2ccccc12,0,0.42297134,8132 -113921,O=C(Cc1nc2ccccc2[nH]c1=O)c1ccccc1,1,0.2471907,15534 -113926,O=c1[nH]c2ccccc2nc1CCc1ccccc1,0,0.3266278,11621 -113935,Cc1ccc(NC(=O)NC(=O)CSc2n[nH]c(N)n2)c(C)c1,0,0.1511282,22259 -113939,O=C1CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c2ccccc2N1,1,0.7414188,1571 -113944,O=C(Nc1nn[nH]n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11011479,25423 -113945,O=C(NNc1ccnc2cc(Cl)ccc12)C1CCCCC1,0,0.1915503,19181 -113951,CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21,0,0.18557398,19628 -113961,O=C(CNCc1ccncc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.15001822,22331 -113965,CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1,0,0.47433957,6768 -113969,O=C(CCC(=O)c1cccs1)NCc1cccnc1,0,0.112392746,25243 -113992,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1,0,0.16648445,21085 -113995,COc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC,0,0.6676138,2740 -113998,O=C(c1ccco1)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.26016128,14791 -114003,O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.7526591,1419 -114022,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CC1,0,0.7653165,1261 -114023,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccc2ccccc2c1,0,0.23643538,16216 -114025,Nc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1,1,0.897865,112 -114028,O=C(CSc1nc2ncc(Cl)cc2[nH]1)NC1CCS(=O)(=O)C1,0,0.12500148,24278 -114030,Cn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccsc2n1,0,0.25457385,15097 -114031,CN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21,0,0.4733099,6793 -114033,O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1,0,0.32087436,11893 -114044,CCOc1ccc(NC(=S)NNc2ccnc3cc(Cl)ccc23)cc1,0,0.7377069,1627 -114053,O=C1CC(c2ccccc2Cl)=NN(c2ncnc3ccccc23)C1=O,0,0.7168367,1961 -114056,CN=c1scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O,0,0.705763,2125 -114061,Oc1cccc(C(Nc2nccs2)c2ccc3cccnc3c2O)c1,1,0.8013902,836 -114069,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1S2,0,0.38671604,9354 -114070,COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC,0,0.3856515,9389 -114071,CN1CCc2c(c3c(n2C)CCN(C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1,0,0.27567494,13953 -114072,Cc1ccc(NC(=O)CN(C)C(=O)Cn2ccsc2=N)cc1,0,0.14138587,23062 -114073,N=c1n(CCN2CCOCC2)c2ccccc2n1Cc1ccccc1Br,0,0.3469352,10810 -114074,Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.5709497,4582 -114077,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.5809186,4370 -114078,Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.093093306,26694 -114083,NC(=O)c1ccsc1NC(=O)CSc1nnc2ccccn12,0,0.09664531,26436 -114084,O=C1CCC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)=NN1,0,0.528171,5498 -114091,COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.87860763,204 -114093,CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O,0,0.43919703,7662 -114097,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCSCC3)c12,0,0.32537273,11673 -114098,Cn1c(NCC(O)c2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.391039,9183 -114099,C/C=C1\C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)/C2=C\C)CC1C(CO)CO,0,0.43303695,7834 -114100,CC(=O)NC1CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC1=O,0,0.20069161,18550 -114101,COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O,0,0.34448534,10895 -114107,COc1cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)cc(OC)c1OC,0,0.7056741,2127 -114112,CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,0,0.3401698,11078 -114114,C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C,0,0.11435812,25093 -114115,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,0,0.39223987,9134 -114117,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)C2O,0,0.63841194,3233 -114124,C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O,1,0.43750075,7704 -114128,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,0,0.4239597,8103 -114129,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1,0,0.25232875,15247 -114132,COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,0,0.6299714,3396 -114133,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,1,0.39028654,9214 -114134,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,0,0.31765038,12032 -114137,COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3,0,0.749219,1465 -114146,CC(C)(C)[C@@H]1C=C(C(=O)Nc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.62203324,3561 -114151,O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.5796304,4394 -114167,O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.6936305,2307 -114191,O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.38842183,9285 -114198,O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,1,0.38183904,9508 -114210,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.64350903,3149 -114226,O=C(Nc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,1,0.42476824,8089 -114251,O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.8223527,628 -114254,O=C(NC1CC1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.709092,2078 -114259,O=C(Nc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.58038646,4382 -114271,O=C(NC1CC1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.24808672,15488 -114329,COc1cc(CCCN2C(=S)NC[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.45975566,7115 -114331,CN(C[C@H](Cc1ccccc1)N(C[C@H](c1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.26276538,14646 -114335,CN(C[C@H](Cc1ccccc1)N(C[C@H](CC1CCCCC1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.2760696,13938 -114340,CN(C[C@H](c1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.24537197,15653 -114341,CN(C[C@@H](Cc1cccc2ccccc12)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O)N=O,0,0.2640224,14572 -114348,CCCCN1C(=S)NC[C@@H]1c1ccccc1,0,0.29413477,13050 -114351,COc1cc(CCCN2C(=S)NC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.58765817,4237 -114355,CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N=O)N=O)N=O,0,0.5519339,4976 -114356,CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CC1(c2ccccc2)CC1)N=O)N=O)N=O,0,0.28540292,13465 -114359,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.11651645,24930 -114362,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@@H]3C1=C(C(=O)N1C(=O)OC(=NCC4CC4)[C@]31C)[C@@H]2C,0,0.041408986,29046 -114364,CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC3CC3)OC(=O)N2C1=O,0,0.09799568,26348 -114365,CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.04224729,29030 -114369,CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.054230563,28723 -114382,CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C([O-])=C2n2cc[n+](-c3ccccn3)c2)cc1,0,0.6317335,3362 -114384,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(CCO)CC1,0,0.16620918,21109 -114385,Cn1c(N)c(C(=O)COC(=O)C2=NNC(=O)CC2)c(=O)n(C)c1=O,0,0.14749251,22551 -114392,Cc1cc(C(=O)N/N=C2\CC(=O)c3ccccc32)c(C)n1-c1ccc(F)cc1,0,0.69778395,2252 -114393,COc1cccc(C(=O)NN2CC(O)=C(c3nc(C)cs3)C2=N)c1,0,0.64139766,3182 -114394,COC(=O)c1cc(C(=O)c2ccccc2)n2c(=O)/c(=C\N(C)C)sc12,0,0.6298498,3398 -114397,CN(C)/N=C/C=C1\CCC/C(=C/c2cccs2)C1=O,1,0.64741457,3069 -114402,S=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Cl,0,0.3350464,11277 -114404,CC(=O)Nc1nc(C)c(-c2csc([NH2+]c3ccccn3)n2)s1,0,0.6656384,2774 -114407,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1,0,0.26901615,14303 -114414,CN(c1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.32347876,11760 -114419,O=C(CCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,0,0.38721332,9334 -114425,O=C(Nc1cccc2ccccc12)C(=O)C1C(=O)Nc2ccccc21,0,0.39478976,9049 -114427,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CC)CC2)c1C,0,0.25426432,15113 -114431,Cc1c(NC(=O)CNCc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,0,0.08211076,27398 -114436,Cc1ccc(NC(=O)Nc2ncnc3nc[nH]c23)cc1,0,0.40414196,8734 -114438,CCOc1cc(N2CCOCC2)c(OCC)cc1NCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.2978202,12896 -114439,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2cccs2)c1,0,0.69048494,2354 -114441,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.33943567,11104 -114442,Nn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccccn1,0,0.17364344,20508 -114443,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.70779145,2088 -114459,Cn1c(C2=C(O)CN(Cc3ccccc3)C2=N)nc2ccccc21,0,0.69604415,2284 -114464,O=C(c1ccccc1)c1nccn1-c1ccc(Cl)nn1,0,0.28883404,13303 -114473,COc1ccc2c(C)cc3n[nH]c(=S)n3c2c1,0,0.35919842,10347 -114475,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C,0,0.14661303,22624 -114476,O=C(CSc1cccc[n+]1[O-])NN(c1ccccc1)c1ccccc1,0,0.36823273,10026 -114479,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1,0,0.5274453,5520 -114484,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1cccnc1,0,0.48220107,6581 -114485,Nc1nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n[nH]1,0,0.39691815,8977 -114491,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ncccn1,0,0.12221519,24507 -114492,O=C(NC1CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.42360356,8122 -114493,O=C(/C=C/c1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3,0,0.9316929,26 -114505,O=C1COc2ccc(C(=O)COC(=O)c3ccco3)cc2N1,0,0.18188666,19893 -114509,N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1,0,0.47352442,6789 -114512,NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O,1,0.34603405,10841 -114514,CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(C)=O)ccc1OCCO2,0,0.38592649,9379 -114521,COc1ccc(CC(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC,0,0.25628552,15007 -114523,O=C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1,0,0.7317431,1733 -114527,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCCN1C(=O)CSC1=O,0,0.10906881,25523 -114531,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1,0,0.26992166,14256 -114532,COc1ccccc1N=C1SC(C(=O)Nc2cccc(Cl)c2Cl)C(N)=C1C(N)=O,1,0.67419434,2627 -114534,CC(=O)Nc1ccc2c(COC(=O)[C@H](C)N3C(=O)C4CCCCC4C3=O)cc(=O)oc2c1,0,0.07892767,27603 -114543,O=C(CN1CCOCC1)Nc1ccc2c(c1)OCCO2,0,0.19094712,19223 -114550,S=c1[nH]nc(NCCCN2CCOCC2)s1,0,0.17368744,20505 -114552,Cc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.09518285,26549 -114553,O=C(OCc1cccc(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.27823162,13814 -114557,Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1,0,0.3227798,11802 -114560,COc1ccc2c(Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc(=O)oc2c1,1,0.46606877,6956 -114564,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.18071122,19980 -114569,O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c2ccccc2N1,0,0.33098117,11432 -114572,O=C(NCc1cccnc1)C(=O)C1C(=O)Nc2ccccc21,0,0.14984024,22343 -114573,CCC(=O)N=c1ccn(C2=Nc3ccccc3NC2=C(C#N)C#N)cc1,0,0.4926667,6351 -114574,CN(CC1COc2ccccc2O1)C(=S)NC1CCCCC1,0,0.2542015,15119 -114578,O=S1(=O)CC/C(=N/Nc2ccccn2)c2cc(F)ccc21,0,0.25879493,14859 -114586,Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1,0,0.31925142,11962 -114593,N#C/C(=C(/O)c1cc2ccccc2o1)c1nc2ccccc2s1,1,0.76696455,1244 -114594,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1ccco1,0,0.78534484,1030 -114600,Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)n(C)c1=O,0,0.47195217,6822 -114601,Nn1c(C2COc3ccccc3O2)n[nH]c1=S,0,0.25988665,14806 -114603,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCCN1CCCC1=O,0,0.06981307,28085 -114604,O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1F,0,0.585774,4280 -114606,O=C(Nc1ccc(F)cc1)/C(=C1/CCCCCN1)[N+](=O)[O-],0,0.18735847,19487 -114611,N#C/C(=C(/O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1,0,0.72845155,1781 -114620,Cc1ccc(NC(=O)/C=N/OCC(=O)NCc2ccccc2Cl)cc1,0,0.37654126,9706 -114621,O=C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)=NN1,0,0.28076836,13695 -114622,COc1ccc2oc(=O)c(N3C(=O)c4ccccc4C3=O)cc2c1,0,0.71998775,1900 -114628,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1,0,0.44777414,7440 -114632,C/C(=N\NC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(=O)N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1,0,0.33432555,11307 -114638,Cc1cc(C(=O)OCC(=O)Nc2nccs2)c2ccccc2n1,0,0.17314225,20558 -114646,CSCCC1NC(=O)N(CC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O,0,0.2468811,15553 -114651,NC(=O)c1c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)sc2c1CCC2,0,0.2980927,12878 -114653,Cc1ccc(CNC(=O)c2ccccc2-n2cnnn2)cc1,0,0.25285506,15212 -114661,CCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/c1ccc(Cl)cc1)[n+]2CC,0,0.75590706,1377 -114668,CC(C1CC2CCC1C2)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.6028028,3938 -114670,O=C(OCCOc1ccccc1)c1n[nH]c2ccccc12,0,0.2805856,13703 -114676,CCOc1ccc2nc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)sc2c1,0,0.27522746,13975 -114681,O=C1NCCn2ccc(=O)cc21,0,0.11648977,24932 -114699,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc2c(c1)OCCO2,0,0.3682418,10024 -114708,CC(=O)CCC1C2C(O)C(C(C)C)C(OC(=O)/C=C/c3ccccc3)CC12C,0,0.2370522,16180 -114709,COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,0,0.5200129,5683 -114723,CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O,0,0.10186729,26055 -114726,CC(=O)OC(c1nc2ccccc2c(=O)n1C1CC2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)C12)C(C)C,0,0.13279006,23711 -114729,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,0,0.51449907,5835 -114730,O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cccs1,0,0.24221414,15850 -114731,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3C(C[C@]12C)OC4=O,0,0.24871524,15450 -114738,O=C(CSc1ncnc2scc(-c3ccccc3)c12)NC1CCS(=O)(=O)C1,0,0.21709538,17418 -114742,S=c1[nH]cc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.6644005,2798 -114744,Cn1cnnc1SCC(=O)NN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.05392159,28737 -114748,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO,0,0.33803648,11163 -114750,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccccc1[N+](=O)[O-],0,0.40932462,8558 -114752,COc1ccc(C(CNC(=O)COc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1,0,0.47665644,6711 -114767,N=c1sccn1CC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.38597623,9378 -114769,CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccs2)c(=O)n(C)c1=O,0,0.29574162,12986 -114770,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.24280846,15801 -114779,CCOc1ccc2nc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)sc2c1,1,0.2871962,13379 -114784,O=C(CNCc1ccccn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22292478,17045 -114785,Cc1[nH]c2ccccc2c1C(=O)CSc1cccc[n+]1[O-],0,0.51155454,5906 -114791,COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1,0,0.31688756,12072 -114793,Clc1ccc(C(c2ccccc2)N2CCN(c3ccccn3)CC2)cc1,0,0.49985102,6195 -114798,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cncc(Br)c1,0,0.21834628,17337 -114801,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccccc1-c1ccccc1,0,0.41776,8302 -114805,CCC(c1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1)N(C)C,0,0.03382613,29155 -114811,CCn1cc(C(=O)NP(=O)(Nc2ccc(C)cc2)Nc2ccc(C)cc2)c2ccccc21,0,0.6717585,2672 -114816,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,0,0.21327855,17670 -114823,O=C([O-])Cc1csc(-c2cccc(Oc3ccccc3)c2)n1,0,0.522258,5624 -114831,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccco1,0,0.16734287,21018 -114833,Cc1nnc2n1N=C(c1ccc3c(c1)NC(=O)CO3)CS2,0,0.21993512,17231 -114837,O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1,0,0.04339007,29002 -114842,COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1,0,0.30745947,12469 -114843,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,0,0.45668885,7211 -114844,C/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O,0,0.5571676,4882 -114845,COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,0,0.53395337,5377 -114865,C=C1CCC(C)C(C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O,0,0.111433014,25323 -114867,CC1=CC(C/C(C)=C/COc2ccc3ccc(=O)oc3c2)OC1=O,0,0.540146,5238 -114871,COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-],1,0.2563588,15001 -114873,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1C,0,0.16025184,21561 -114874,OCC(Cc1ccc2c(c1)OCO2)C(CO)Cc1ccc2c(c1)OCO2,0,0.5335691,5386 -114877,O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1,0,0.4371942,7712 -114879,CC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O,1,0.57820433,4419 -114887,O=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCCCC1,0,0.1588953,21661 -114889,Cn1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1226834,24476 -114897,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11821161,24778 -114900,O=C(CN1C(=O)CCC1=O)NC(=O)NC1CCCC1,0,0.066073194,28263 -114902,CN1CCC(N(C)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1,0,0.10868402,25552 -114910,Cc1csc(NC(=O)c2cc(=O)[nH]c3ccccc23)n1,0,0.44232795,7588 -114914,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.19328192,19053 -114916,COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1,0,0.3335963,11332 -114919,O=C(CNC1CCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.19013008,19291 -114923,C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccc(O)cc2)cc1)c1ccc(O)cc1,1,0.73273367,1712 -114927,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.22231214,17079 -114929,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.15455201,21994 -114940,c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1,0,0.4417313,7603 -114945,NC(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1,0,0.07836988,27638 -114947,O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.20249254,18423 -114961,O=c1[nH]c(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3cccs3)c12,1,0.7889404,980 -114966,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.16796684,20947 -114974,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.08765837,27045 -114981,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCc1cccs1,0,0.108095616,25594 -114982,C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(-n2ccnc2)cc1,0,0.2607518,14753 -114983,O=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O,1,0.7810615,1083 -114985,O=C(CNC1CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.23010509,16598 -114994,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12,0,0.57133126,4574 -115016,c1cncc(-c2nc(NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1,0,0.7072687,2100 -115026,O=C(CNCc1cccnc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.24886718,15436 -115037,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.36688364,10064 -115043,O=C(Nc1ccc(-n2cnnn2)cc1)c1cn2ccccc2n1,0,0.35067707,10667 -115046,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.06476916,28328 -115054,O=C(CC1SC(=Nc2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1F,0,0.29499242,13017 -115057,COc1ccc(-n2c(=S)[nH]c3ncccc3c2=O)cc1,0,0.37928793,9603 -115063,Cn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O,0,0.23306972,16417 -115064,N#C/C(=C(/O)CN1CCCC1)c1nc(-c2ccccc2)cs1,0,0.3923385,9130 -115065,Cc1sc2nc(CSCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c2c1C,0,0.43092215,7901 -115070,COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.29331607,13095 -115073,O=C(N/N=C/c1ccncc1)c1nc2ccccc2c(=O)[nH]1,0,0.3863269,9373 -115075,NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCC2,0,0.25926083,14841 -115081,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CNCCc2ccccc2)c1,0,0.21173686,17774 -115085,O=C(COC(=O)c1ccc(=O)[nH]c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.051883545,28806 -115087,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccco2)nc2ccccc12,1,0.56459343,4703 -115088,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1cccs1,0,0.18646847,19556 -115100,Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1,0,0.44419762,7540 -115102,O=C(Nc1ccc2c(c1)CCC2)c1cc(=O)[nH]c2ccccc12,0,0.52777207,5511 -115106,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.1707691,20736 -115109,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ncsc2c1,0,0.26827207,14349 -115111,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(=O)[nH]c1,0,0.11354239,25160 -115114,COc1ccc2c(CC(=O)Nc3ccccc3N3CCOCC3)coc2c1,0,0.39051086,9205 -115123,O=C(O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.107006975,25666 -115128,O=C(COc1ccc(Nc2ccccc2)cc1)OCC(=O)N1CCCCC1,0,0.07683533,27725 -115131,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCCN1CCOCC1,0,0.18686458,19525 -115133,Cn1nnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1535028,22060 -115141,COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)cc1,0,0.60689056,3840 -115142,Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.05823848,28584 -115143,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.17395313,20492 -115147,COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC,0,0.7332234,1704 -115148,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(=O)[nH]c2ccccc12,0,0.48813966,6451 -115150,Cc1cc(=O)[nH]c(N/N=C/c2c[nH]c3ccccc23)n1,0,0.50097513,6168 -115164,O=C(COC(=O)CCC(=O)c1cccs1)NCc1cccs1,0,0.051108353,28829 -115172,Cc1noc(C)c1COC(=O)COc1ccc(-c2ccccc2)cc1,0,0.49338564,6339 -115178,O=[N+]([O-])c1ccc(O)c(C(C#Cc2ccccc2)N2CCOCC2)c1,0,0.39549854,9026 -115189,CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)CC1(C)O,0,0.12803838,24069 -115200,C/C(CC(=O)Nc1ccc(Cl)cn1)=N\NC(=O)Cc1cccs1,0,0.19595183,18868 -115202,Cc1c(Cc2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.86307657,287 -115208,COc1ccc(/C=C/C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC,0,0.3904022,9209 -115219,CCN1C/C(=N\S(=O)(=O)/N=C2\CN(CC)C(=O)N2CC)N(CC)C1=O,0,0.10964993,25469 -115224,CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1,0,0.5076549,6004 -115225,CCN1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.13391063,23638 -115231,O=c1[nH]c(N2CCCCC2)nc2ncn(Cc3ccccc3)c12,0,0.3002732,12786 -115233,O=c1[nH]c(N2CCCCCC2)nc2ncn(Cc3ccccc3)c12,0,0.3002732,12787 -115235,Oc1ccccc1C=NCCCCCCN=Cc1ccccc1O,0,0.86147064,294 -115241,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1c(O)ccc2ccccc12,0,0.43373212,7808 -115253,Cc1nnc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)s1,0,0.30819112,12439 -115267,Cc1cc(OC(C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.7354291,1672 -115275,O=C(O)C(C/C(=N/O)c1ccc(Br)cc1)P(=O)(c1ccccc1)c1ccccc1,0,0.2654387,14508 -115296,N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCc1ccco1,0,0.6218152,3565 -115300,Cc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)o1,0,0.5445421,5140 -115305,O=C(N/N=C/c1cccnc1)NC12CC3CC(CC(C3)C1)C2,0,0.4988366,6216 -115311,Cc1ccc(NC2CC(C)NC(=S)N2)cc1,0,0.2508035,15338 -115314,O=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1,0,0.2859042,13434 -115325,O=C(CCCn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.114941105,25045 -115327,COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1F,0,0.6037083,3910 -115333,Oc1ccc[n+](CCCCC[n+]2cccc(O)c2)c1,0,0.39910495,8897 -115353,N#C/C(=C\Nc1ccc2c(c1)OCCO2)C(=O)NCc1ccco1,0,0.59294254,4131 -115355,O=S(=O)(c1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.46536148,6978 -115358,Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.31808496,12010 -115361,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21,0,0.41919103,8254 -115371,Cn1c(SCC(=O)N/N=C/c2ccccn2)nnc1-c1ccccc1,0,0.27841786,13804 -115374,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.119370565,24689 -115387,O=C(O)c1[nH]c2ccc(F)cc2c1NC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.65165854,2994 -115400,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0,0.14308004,22931 -115418,c1ccc2c(c1)nc(N1CCCCC1)c1ccccc12,0,0.682619,2502 -115435,CC1(C)CC(N=C2C([N+](=O)[O-])=CC=C3C2=NC2(CCCCC2)N3O)CC(C)(C)N1,0,0.24381791,15736 -115439,CCOC(=O)CN1NC2(CCCCCCC2)NC1=S,0,0.21381803,17633 -115446,CC1(C)CC2(C)OCCN2C(=S)N1,0,0.24424508,15712 -115447,CC1=C(c2ccccc2)C(=S)NC(C)(C)C1,0,0.35455087,10527 -115454,Cc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1,0,0.19473799,18952 -115455,CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1,0,0.43287355,7842 -115456,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21,0,0.73196876,1726 -115459,O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1,0,0.9171402,58 -115466,CC1(C)CC(=O)C(CC2CCCCC2=O)C(=O)C1,0,0.14360425,22883 -115467,N/C(=N\OC(=O)c1cccc2ccccc12)c1ccncc1,0,0.24592869,15610 -115502,Cn1c(=O)c2cc3c(nc2n(C)c1=O)CC(c1ccccc1)CC3=O,0,0.31365848,12212 -115505,CC(C)n1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21,0,0.46542934,6974 -115510,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccn3)CC2)cc1,0,0.12429743,24335 -115535,COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O,0,0.21765777,17383 -115541,O=C1N=C(N2CCCC2)S/C1=C\C=C\c1ccccc1,0,0.5979012,4039 -115549,Cc1nn(C)cc1/C=N/NC(=O)CSc1ccccn1,0,0.18711776,19506 -115552,N/C(=N\OC(=O)c1cccc2ccccc12)c1ccccn1,0,0.35584363,10487 -115554,Cc1ccc(/C=N/NC(=O)CSc2ccccn2)o1,0,0.31479785,12168 -115565,CC1COC(Cn2c3ccccc3c3ccccc32)O1,0,0.26646975,14460 -115590,C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1,0,0.40570825,8693 -115604,CC(=O)c1c(C)c(C)c2n1CCn1c(C)ccc1-2,0,0.4818197,6590 -115616,COc1ccccc1-c1ccc(/C=C2\C=CC(=O)O2)o1,1,0.8509192,372 -115625,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.19966498,18621 -115645,C=CCn1c(SCC(N)=O)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.1870716,19511 -115652,O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1,1,0.7570495,1359 -115653,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]n2)c(O)c1,0,0.54610133,5106 -115657,Cn1cnc(NCc2ccccc2)c1[N+](=O)[O-],0,0.18540691,19641 -115659,N#Cc1c(-c2ccccc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1=O,1,0.6367293,3257 -115670,O=C(N/N=C/c1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.19518891,18928 -115671,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.27962518,13748 -115678,COc1ccc(/C=N/NC(=O)CCN2CCCCC2c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.4283062,7992 -115681,CCN1N=C(C)C=C(c2ccccc2)n2c1nc1ccccc12,0,0.7995859,854 -115689,CCO/C([O-])=N/c1sn[n+](C)c1C,0,0.25311095,15188 -115693,O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S,0,0.7203887,1894 -115696,CC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2,0,0.44295427,7565 -115697,CC1(C)C2CCC1(C)C(OC(=O)CNc1ccccc1)C2,0,0.43031466,7919 -115706,c1ccc2c(c1)CC1(CCCC1)N=C2N1CCOCC1,0,0.21191475,17764 -115707,CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccccc3)c2CO1,0,0.6335838,3320 -115708,CC1(C(=O)Nc2cccc3ccccc23)CC1(Br)Br,0,0.26849586,14334 -115714,CCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2,0,0.7657309,1256 -115734,O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1/C=N/N1CCCCC1c1cccnc1,0,0.19161305,19180 -115752,Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccncc1,0,0.90239793,97 -115766,O=C1CCC(=O)N1CCSC(=S)N1CCSCC1,0,0.13673916,23418 -115770,OC1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1,0,0.54455507,5139 -115778,COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2,0,0.18219827,19866 -115786,O=C(CCn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.1668063,21058 -115789,CCOC(=O)c1ccccc1OCc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC,0,0.4818178,6591 -115800,COc1ccc(C2(C(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1,0,0.494792,6309 -115825,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CSc1ccccn1,1,0.46944928,6881 -115829,Cn1c(=O)c2[nH]c(N=Nc3ccc(N)cc3N)nc2n(C)c1=O,0,0.33157617,11408 -115836,c1coc(CN2CNc3nc4ccccc4n3C2)c1,0,0.24522471,15664 -115853,COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)C2c2ccc(OC)cc2)cc1,0,0.5975335,4048 -115855,Cc1cc(C)n2nnnc2n1,0,0.16145414,21476 -115864,C[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1,0,0.7451038,1523 -115868,CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1CO1,1,0.16818568,20927 -115870,O=C1CCCCCN1CP(=O)(O)CN1CCCCCC1=O,0,0.13184386,23781 -115871,C=C(C)C1Cc2c(C)nn(-c3cccc4cccnc34)c2C1,0,0.45290938,7294 -115875,Cc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1,0,0.43950415,7654 -115884,O=C(NCc1ccccc1)c1cc[n+](CC(=O)c2cccs2)cc1,0,0.20910454,17950 -115887,OC1NC(=S)N(c2ccccc2)C1O,0,0.2374487,16152 -115889,Cn1cnc([N+](=O)[O-])c1NCc1ccccc1,0,0.32424,11730 -115905,Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2,0,0.64611185,3095 -115908,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCC3,0,0.57339483,4525 -115911,CN1C(=O)N(C)C2(c3ccccc3)NNC(N)=NC12c1ccccc1,0,0.34039044,11065 -115922,Cc1ccc(NC(=S)Nc2cccc(-c3n[nH]c(=S)o3)c2)cc1,0,0.4496589,7376 -115925,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1,0,0.66879135,2716 -115929,COC(=O)C1(C(C[N+](=O)[O-])c2ccco2)C(=O)NCC1c1ccccc1,0,0.27968407,13743 -115941,CN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1,0,0.67839015,2561 -115948,CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N(C)C)C(=O)N(C)C1=O,1,0.5499123,5015 -115953,Nc1nc2ccccc2n1/N=C/c1ccc2c(c1)OCO2,0,0.55837023,4851 -115954,N=c1c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccccc1,0,0.85734373,323 -115955,c1ccc(Cn2c3ccccc3c3nnc(SCCN4CCCCC4)nc32)cc1,0,0.5448474,5135 -115965,Cc1c(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.118876815,24725 -115973,COC(=O)C1(C(C[N+](=O)[O-])c2ccc(C)cc2)C(=O)NCC1c1ccco1,0,0.3235999,11756 -115974,C1CCCCCC(=NNc2nn[nH]n2)CCCCC1,0,0.15665539,21840 -115977,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccco3)nc2n1,0,0.15743278,21778 -115978,Cc1cc(C)[n+](-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)[nH]1,0,0.52008253,5679 -115987,COc1ccc(/C=C/c2cc(C(F)(F)F)on2)cc1,0,0.7306152,1758 -115995,Cc1cccn2c(=O)c3c(nc12)N1CCCCCC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O,0,0.22342667,17018 -116001,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1CN1CCOCC1,0,0.29079762,13209 -116017,Cc1cc(C)nc(/N=C(\N)Nc2cccc(OCc3ccccc3)c2)n1,1,0.47514978,6746 -116018,COc1ccc(/C=N/N2CCOCC2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.2197888,17242 -116021,COc1ccccc1C1=NOC(Cn2c(NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1,0,0.19588168,18872 -116023,Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2C)n(C)c1=O,0,0.4983108,6226 -116024,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCOCC1,0,0.3077637,12458 -116026,CCOC(=O)C(O)(c1ccc(N=c2ccccn2C)cc1)C(F)(F)F,0,0.33498523,11279 -116029,O=[N+]([O-])c1ccc(Sc2cc[n+]([O-])c3ccccc23)c([N+](=O)[O-])c1,0,0.819128,650 -116036,CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N,1,0.36090332,10279 -116037,N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N,0,0.28745204,13369 -116042,Cc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1,0,0.8075466,761 -116045,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.39547914,9027 -116049,Nc1nonc1NN=C1CCCCC1,0,0.18875515,19391 -116050,Cc1nn(C)c(C)c1/C=C(/C(=O)C(C)C)n1cncn1,0,0.40773574,8630 -116055,c1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1,0,0.31730586,12051 -116067,O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1,0,0.37659553,9703 -116077,COc1ccccc1-n1c(O)c(/C=N/NC(=S)Nc2ccccc2)c(=O)[nH]c1=S,0,0.4886442,6436 -116080,O=C1CC(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1,0,0.2622102,14680 -116101,O=C(N/N=C/c1ccncc1)c1ccc(OCc2ccccc2)cc1,0,0.2940546,13053 -116111,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.10373165,25906 -116133,CC1(C)CC2(CCCN(CC(O)(c3ccccc3)c3ccccc3)C2)CCO1,0,0.36051732,10295 -116135,CC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1,0,0.30650482,12517 -116136,CC1(C)CC(N(CCc2ccccc2)Cc2ccccc2)CCO1,0,0.3254774,11669 -116138,CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1,0,0.4878567,6460 -116140,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.1763966,20286 -116159,CCSc1nc2sc3c(c2c2[n+]1CC(CBr)O2)CCCC3,0,0.44800115,7434 -116160,BrCC1C[n+]2c(SCc3ccccc3)nc3sc4c(c3c2O1)CCCC4,0,0.55705917,4884 -116161,Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1Cc1ccco1,1,0.8831732,176 -116178,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccccc1,1,0.9125029,70 -116182,O=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2,0,0.64552313,3108 -116188,Cc1cc(/C=C(\C#N)C(=O)N2CCOCC2)c(C)n1C1CCCC1,0,0.37549776,9758 -116197,CC1(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)CC1,0,0.08797698,27022 -116212,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccncc1,1,0.17207678,20637 -116228,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1,0,0.07094788,28033 -116230,CC1(C(=O)N2CC3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)CC1,0,0.17677489,20255 -116235,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.18471429,19695 -116240,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCC1CCCO1,0,0.18220378,19865 -116244,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2=O,0,0.23314735,16413 -116247,CC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1,0,0.49613214,6277 -116252,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1,0,0.14010952,23160 -116277,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)C[C@@H]1C(N)=O,0,0.013974186,29246 -116287,CC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1,0,0.09929636,26247 -116288,CN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1,0,0.12515503,24269 -116289,CC1(C)CC(NCCC(c2ccccc2)c2ccco2)CCO1,0,0.27224123,14121 -116291,O=C(CCCl)N1CCCC2(CCCCC2)C1,0,0.15168086,22216 -116296,CC1=NNC(=O)C1Oc1ccccc1,0,0.15224381,22180 -116302,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1,0,0.06814876,28164 -116312,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1,0,0.25122863,15314 -116318,Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1O,0,0.55815405,4856 -116322,CCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCC1,0,0.75190705,1430 -116323,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccccn1,0,0.089736395,26909 -116344,Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1,1,0.6414336,3180 -116356,Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)nc1,0,0.36091676,10278 -116357,CC1(C)CC(N(Cc2ccc(F)cc2)C(=O)c2ccc(F)cc2)CCO1,0,0.27678826,13898 -116363,Cc1c(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.23135412,16529 -116401,CCOC(=O)C1(C(F)(F)F)N=C(c2ccccc2F)OC(N(C)C)=N1,0,0.2095512,17915 -116402,O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1,0,0.55173767,4979 -116403,O=C(C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1,0,0.5601747,4809 -116405,CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O,0,0.514393,5837 -116408,CC1(C)C/C(=N\O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,0,0.19388576,19012 -116409,O=C1CCCCC/C1=N/Nc1ccc(OCc2ccccc2)cc1,0,0.48047924,6621 -116412,COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2NC(C)c1ccccc1,0,0.5308841,5446 -116423,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1,0,0.2724651,14111 -116425,CCC(C)n1c(O)c(C=NCC2CCCO2)c(=O)[nH]c1=S,0,0.18692099,19520 -116427,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cnccn1,0,0.101843216,26058 -116436,O=[N+]([O-])c1cccc(S(=O)([O-])=Nc2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)c1,0,0.7805073,1089 -116441,CC(C)[N+]1=C2C=CC=CC=C2SC12C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-],0,0.5733242,4528 -116465,CC(C)c1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCCC2,0,0.7425241,1560 -116466,CCCCc1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCC2,0,0.69693464,2267 -116476,CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1,0,0.59002864,4186 -116477,N#C/C(=C(/O)Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.5780491,4424 -116493,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.020600362,29236 -116495,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCCC1,0,0.19211532,19130 -116501,CN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1,0,0.26189515,14696 -116517,O=C(CCCCCCCCN1C(=O)c2ccccc2C1=O)N1CCOCC1,0,0.18460909,19704 -116518,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.15350094,22061 -116520,COc1ccc2c(C)nc(Nc3nc(-c4ccccc4)cc(=O)[nH]3)nc2c1,1,0.7753624,1158 -116523,N/C(=N\N=C\c1ccc(Br)o1)c1nonc1N,0,0.18627645,19571 -116525,O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccs1,0,0.6732839,2642 -116531,c1ccc(CCN=C2CCCc3c2[nH]c2ccccc32)cc1,0,0.6834905,2491 -116533,O=C(Cn1nc(-c2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)[n+]2c1CCCCC2)c1ccccc1,0,0.47801986,6674 -116537,O=C(N/N=C/c1ccco1)c1csc2c1CCCC2,0,0.31094575,12335 -116541,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12,0,0.05214513,28801 -116545,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccncc1,0,0.15926187,21636 -116547,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)n1,0,0.62174654,3567 -116550,N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCCN1CCCCC1,0,0.6970842,2264 -116551,c1ccc(Cn2c(-c3ccccc3)c[n+]3c2SCCC3)cc1,0,0.34474763,10885 -116560,CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccncc1,0,0.2898976,13244 -116569,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.30150467,12734 -116573,Cc1nnc(N/N=C/C(C)c2ccccc2)[nH]c1=O,0,0.2831071,13566 -116577,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C1CC=CCC1,0,0.05536846,28684 -116594,Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1,0,0.38071603,9547 -116599,O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,0,0.14674914,22612 -116616,CC1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1,0,0.47054124,6851 -116650,CC1(C)Cc2c(sc(NC(=O)Cc3ccccc3)c2C#N)CO1,0,0.46401373,7012 -116652,CN1Cc2c(N3CCOCC3)nc3sc(C#N)c(N)c3c2CC1(C)C,0,0.82554704,592 -116659,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1,0,0.14953792,22371 -116661,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1,0,0.1746558,20422 -116664,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.80537724,783 -116668,CC(CCOC1=NS(=O)(=O)c2ccccc21)NC(=O)C(=O)Nc1ccccc1,0,0.28172714,13659 -116673,O=c1[nH]ncc(N/N=C\c2cccnc2)c1Cl,0,0.4822853,6579 -116677,C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCOCC5)nnnc4c23)C1,0,0.731838,1730 -116680,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.36058104,10292 -116684,O=C1N=C(N2CCCCC2)S/C1=C\c1ccncc1,0,0.32244307,11814 -116700,C/C(CC(=O)NCCN1CCOCC1)=N\NC(=O)c1ccncc1,0,0.05410579,28728 -116705,CC(=O)N1N=C(c2ccncc2)OC1(Cc1ccccc1)Cc1ccccc1,0,0.12540074,24249 -116706,CN1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,0,0.64772815,3066 -116741,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,0,0.37917742,9607 -116742,O=C(NCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.20958069,17913 -116754,N#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl,1,0.25593466,15027 -116766,CN(c1nc2ccccc2n2c(C3CC3)nnc12)S(=O)(=O)c1ccccc1,0,0.41894075,8266 -116770,O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1-c1ccccc1,1,0.64509064,3119 -116777,Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.3372242,11190 -116805,CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1,0,0.29279137,13118 -116807,Cc1ccc(OP(=O)(Nc2nccs2)Oc2ccc(C)cc2)cc1,0,0.5695154,4610 -116819,O=C(NCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.4094362,8551 -116820,CC(=O)N(/C=C1\SC(=S)N(c2ccccc2)C1=O)c1ccccc1,0,0.74135554,1572 -116825,O=C(NCc1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.20765442,18062 -116827,Cn1c2[n+](c3ccc(Cl)cc3c1=O)Cc1ccccc1-2,0,0.45725363,7196 -116835,O=C(CN1CC[n+]2c(-c3ccccc3)csc21)c1ccc(Br)cc1,0,0.4535645,7279 -116843,Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.80140346,835 -116853,Cc1ccc(S(=O)(=O)N/N=C/c2ccc3nccnc3c2)cc1,0,0.37618607,9729 -116864,CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.38261175,9481 -116866,CC1(C)N([O-])c2cc([N+](=O)[O-])ccc2[N+]1=O,0,0.34580198,10850 -116868,CC1(C)N=c2ccc([N+](=O)[O-])c(N)c2=[N+]1[O-],0,0.3185658,11990 -116878,O=c1c2ccccc2nc(CNc2ccccc2)n1-c1ccccc1,0,0.59487015,4092 -116883,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@H]1C[C@@H]1c1ccccc1,0,0.3190901,11969 -116906,S=c1[nH]nc(C(c2ccccc2)C2CCCCC2)o1,0,0.24098508,15915 -116925,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)CCCC3,0,0.68264306,2499 -116928,O=c1c2cccc(Cl)c2nc2n1Cc1ccccc1-2,0,0.48797157,6458 -116938,O=C(NCc1ccccc1)c1onc(CSc2ccccn2)c1C(=O)NCc1ccccc1,0,0.33481896,11287 -116940,Oc1ccccc1OCCOc1ccccc1OCCOc1ccccc1O,0,0.76183873,1296 -116944,Nc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1,0,0.5526284,4955 -116948,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCOCC2)cc1,0,0.12748645,24098 -116964,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1,0,0.15734611,21784 -116970,Nc1nnc(P(c2ccccc2)c2ccccc2)s1,0,0.27952892,13752 -116980,O=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2ccc(CCCc3ccccc3)cc2)=C([O-])c2ccccc21,0,0.7921459,942 -116983,Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.14550324,22716 -116984,O=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2cccc(Cc3ccccc3)c2)=C([O-])c2ccccc21,0,0.7239013,1845 -116985,O=c1cccccc1NN=C1CCCCCC1,0,0.25117218,15317 -116988,Cn1c(=O)c2c(nc(NN=C3CCCC3)n2C)n(C)c1=O,0,0.2572717,14947 -116999,CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O,0,0.4089125,8586 -117000,CCOC(=O)CC1OC(=O)c2cc3c(cc21)C(=O)OC3CC(=O)OCC,0,0.26783147,14372 -117008,O=S([O-])(=Nc1nc2ccccc2nc1-[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Br)s1,1,0.8778191,209 -117011,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(=S)Nc3cccnc3)c2c1,0,0.38498637,9413 -117013,O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1,0,0.5345031,5366 -117016,CC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1,0,0.31120726,12320 -117029,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccco1,0,0.3055591,12560 -117032,O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1,0,0.23111002,16542 -117049,O=C1C(Cc2ccc(O)cc2)NC(=S)N1C1CCCCC1,0,0.25967807,14821 -117052,O=C(Cc1ccc(Cl)cc1)NNC1CC(=O)N(c2ccc3ccccc3c2)C1=O,0,0.45891184,7150 -117053,CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(=O)c(CCC(=O)O)nn4c(=O)c23)CO1,0,0.06477459,28327 -117054,Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.20200892,18451 -117060,COCCNc1nc(C)cc(-c2cc(C(=O)NCc3ccccc3)on2)n1,0,0.4531314,7289 -117063,O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c2ccccc12,0,0.17437482,20453 -117064,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccco1,1,0.21106228,17805 -117065,CN1CCc2c(sc3c2C(=O)NC(/C=C\c2ccccc2)N3)C1,0,0.5520418,4973 -117067,c1ccc(P(c2ccccc2)c2ccccn2)cc1,0,0.23114502,16540 -117079,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CCS(=O)(=O)C1,0,0.059673905,28530 -117086,Cc1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NCC2CC2)n1,0,0.4268771,8032 -117108,CN(C)S(=O)(=O)c1cccc(N=C2SCCN2Cc2ccccc2)c1,0,0.21523362,17546 -117110,c1ccc(N2OCC3Cn4c(nc5ccccc54)C32)cc1,0,0.3672421,10054 -117127,C[N+](C)=C1SCC(C)(/C=N/O)S1,0,0.43214837,7860 -117128,O=C1Nc2ccccc2/C1=N\N1CCOCC1,0,0.19133618,19200 -117129,O=C(CN1CCCCCC1)NN(Cc1ccccc1)c1ccccc1,0,0.3230453,11787 -117137,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15249968,22155 -117145,Cc1ccc(-c2nn(CC(=O)N3CCOCC3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.063786164,28365 -117154,CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)OC1=O,0,0.26101884,14736 -117160,O=C(/C(=C/c1ccncc1)n1ccnc1)c1ccc(Cl)cc1Cl,0,0.5735822,4522 -117161,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1=O,0,0.13871388,23262 -117167,COC(=O)c1c(SCc2cccc3ccccc23)nc(=O)[nH]c1C,0,0.26756117,14393 -117175,O=C(CSc1n[nH]c(=O)[nH]c1=O)NC1CCCCC1,0,0.0763093,27755 -117176,CN1CCCN(C(=O)CC2(CC(=O)O)CCCCC2)CC1,0,0.12514022,24270 -117177,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(=O)[nH]c3)sc2c1,0,0.4727527,6799 -117183,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)no1,0,0.070584975,28047 -117186,S=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,0,0.17663158,20268 -117191,C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.3597146,10326 -117200,Cc1cc(=O)oc2cc(O)c(N=Nc3ccccc3)cc12,0,0.801796,827 -117230,O=C(O)C1CCC(NSc2ccccc2[N+](=O)[O-])CC1,0,0.22040947,17197 -117240,COc1cc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2cccs2)cc(OC)c1OC,0,0.46463698,6994 -117242,Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1,1,0.85632986,331 -117244,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1,0,0.4022688,8785 -117258,O=C(O)C(c1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.59809077,4036 -117259,O=Cc1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,1,0.39617455,9001 -117266,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.3062171,12533 -117278,CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1,0,0.3756422,9751 -117286,Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(O)cc1,1,0.9543531,5 -117288,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)no1,0,0.09447766,26596 -117292,O=C(OCCCN1CCCC1)C(O)(c1ccccc1)C1CCCCC1,0,0.22479181,16947 -117306,O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.34798804,10765 -117319,CC(C)n1c(O)c(N=NC(=O)CNC(=O)CCc2ccccc2)c2ccccc21,0,0.205576,18217 -117323,C/C(=N/NC(=O)CNC(=O)c1ccncc1)c1ccco1,0,0.0737823,27884 -117328,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccccn1,0,0.11373093,25139 -117329,CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1,0,0.41207388,8476 -117345,O=c1[nH]c(CN2CCN(c3ncccn3)CC2)nc2c(Br)cc(Br)cc12,0,0.45957974,7122 -117350,O=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1,0,0.17961213,20061 -117373,CCc1nc2sc3c(=O)[nH]cnc3c2c2c1CSC(C)(C)C2,0,0.437438,7705 -117382,CC1CC(C)(C)n2c(O)c(N=NC(N)=S)c3cccc1c32,0,0.49774605,6242 -117402,O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccs1,0,0.25163516,15288 -117407,O=C(N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O)c1ccncc1,0,0.23001206,16607 -117412,CC12CCC(C(=O)NC3CCCCC3)([C@H](Br)C1=O)C2(C)C,0,0.23043823,16583 -117414,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/NC(=O)c1cc(Br)ccc1O,0,0.31796393,12015 -117417,Cc1[nH]nc(NNC(=O)c2ccccc2)c1[N+](=O)[O-],0,0.14883484,22440 -117419,O=c1c(C=NCC2CCCO2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1,0,0.45794514,7176 -117426,O=C(NCC1CC1)c1onc(CSc2ccncc2)c1C(=O)NCC1CC1,0,0.104981616,25811 -117431,CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(O)cc12,0,0.73675066,1645 -117433,O=C(CSCc1ccc(C(=O)O)cc1)Nc1ccc2ccccc2c1,0,0.3129524,12244 -117449,Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NCC2CC2)n1,0,0.31257173,12265 -117451,CCNC(=S)/N=C(/Nc1ccc(OC)cc1)Nc1nc(C)cc(C)n1,0,0.25931248,14836 -117455,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccncc1)CO2,0,0.56355566,4723 -117456,COc1cccc(Oc2c(C)oc3c(CN4CCCCC4)c(O)ccc3c2=O)c1,0,0.5234232,5608 -117459,Cn1c(SCC(=O)O)nnc1-c1cccc(NC(=O)c2cccc3ccccc23)c1,0,0.3784944,9621 -117464,CN1CCc2c(C#N)c(N3CCOCC3)nc(NCC3CCCO3)c2C1,0,0.40195584,8798 -117466,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1,0,0.56752855,4642 -117467,COc1ccc2c(=O)c3c(=O)n(-c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1,0,0.3612022,10265 -117474,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.3870487,9339 -117475,C/C(CC(=O)N1CCCC1)=N\NC(=O)c1cc2ccccc2cc1O,0,0.14423038,22816 -117476,Cc1ccc2[nH]c(C(=O)O)c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2c1,0,0.33876678,11130 -117479,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc[n+]([O-])c1,0,0.29536134,13000 -117480,O=c1[nH]c2ccc(NC(=S)NCc3ccccc3)cc2[nH]1,0,0.31813785,12008 -117483,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.5159864,5788 -117485,COc1ccc(CNC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.22799467,16751 -117489,Oc1c(N=Nc2ccccc2)sc2ccccc12,0,0.59912366,4010 -117493,O=c1[nH]c2ccccc2c2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)nn12,0,0.19129285,19203 -117498,O=C(N/N=C/c1ccncc1)C1CC1(c1ccccc1)c1ccccc1,0,0.25992483,14803 -117502,CC1(C)CC(=O)C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.17272113,20594 -117504,C/C(Cc1ccccc1)=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.16801246,20941 -117519,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.23414531,16361 -117523,CC1(C)CC2(CCCN(C(=S)Nc3ccccc3)C2)CCO1,0,0.13104941,23837 -117528,COc1ccc(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1,0,0.18424903,19731 -117536,c1ccc(CN2OCC3Cn4c(nc5ccccc54)C32)cc1,0,0.31240097,12280 -117539,CCN1CCCC1CNCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.27672887,13903 -117540,Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CC4)s3)ccc12,0,0.12424481,24342 -117542,O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)[nH]c2ccccc12,0,0.3318586,11395 -117546,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2ccccc2c1O,0,0.773792,1167 -117547,N#Cc1c(SC(C(=O)O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2,0,0.80169857,830 -117570,CN1CCCN(C(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)CC1,0,0.72332644,1858 -117573,CC1(c2ccccc2)NC(=O)N(NC(=O)CSc2n[nH]c(N)n2)C1=O,0,0.055987105,28663 -117576,CC/C(=N\NC(=O)Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29644823,12953 -117578,CC(C)(C)OC(=O)NCCc1n[nH]c(=S)o1,0,0.15568939,21926 -117585,O=C(O)c1cccnc1Sc1ncnc2sc3c(c12)CCC3,0,0.54565245,5118 -117589,O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.5824369,4347 -117594,CCn1c(O)c(N=NC(=O)c2cccnc2)c2cc(Br)ccc21,0,0.5949118,4091 -117598,CCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.039210957,29087 -117603,OC1(c2ccc(Cl)c(Cl)c2)C[n+]2ccccc2N1Cc1ccccc1,0,0.8138675,708 -117621,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.28772277,13354 -117622,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1N1CCOCC1,0,0.45677266,7209 -117624,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1,0,0.21784471,17375 -117625,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08951696,26930 -117631,O=C(OCC(=O)N1CCOCC1)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.21614511,17485 -117633,COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)C1c1cccs1,0,0.4531046,7290 -117642,N#C/C(C(N)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1,0,0.50742996,6007 -117647,O=c1[nH]c(CSc2ncnc3sccc23)nc2ccccc12,0,0.5974548,4049 -117650,CN(C)c1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.100436926,26167 -117654,O=C(CNCc1ccccn1)N1CCc2ccccc2C1,0,0.073352195,27915 -117657,CSCC[C@H](NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)c1nc2ccccc2[nH]1,0,0.35885563,10362 -117659,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2cccnc2)c1,0,0.16928296,20849 -117665,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\C=NN=C1c1ccccc1,0,0.8293539,555 -117668,Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1,0,0.6020257,3954 -117674,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1,0,0.14344543,22896 -117677,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=NCc1ccccc1,0,0.15762116,21759 -117689,CC12CCC(C(=O)NNc3ccccc3)(C(=O)C1=O)C2(C)C,1,0.20215501,18443 -117690,CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(Cl)cc4)o2)N3)C1,1,0.7078436,2086 -117696,CCN1C(=O)/C(=C/N2CCc3ccccc3C2)SC1=S,0,0.53482187,5359 -117701,O=C(c1ccco1)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.4142335,8397 -117702,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCC1,0,0.21683978,17440 -117706,O=C(Nc1ccnc(=O)[nH]1)c1sc2ccccc2c1Cl,0,0.36130783,10260 -117708,COc1ccc(C(=O)Nc2cccc(/C=C/c3nc4ccccc4c(=O)[nH]3)c2)cc1,1,0.90022016,108 -117713,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1ncc(-c2ccccc2)cn1,0,0.81123525,733 -117717,C/C(=N\NC(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccncc1,0,0.1018883,26051 -117722,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.26186484,14698 -117736,CN1CCN(C2=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1,0,0.41509154,8369 -117737,CC12CCC(C(=O)N3CCOCC3)([C@H](Br)C1=O)C2(C)C,0,0.06492522,28320 -117740,Cc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.11397879,25123 -117748,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCc2ccccc21,0,0.082634136,27358 -117749,Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3[nH]c2=S)cc1,0,0.53771734,5298 -117752,O=C(Cc1n[nH]c(=O)c2ccccc12)NC(c1ccccc1)c1ccccc1,0,0.24638714,15586 -117763,O=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1,0,0.16779096,20962 -117765,O=C(Nc1c(O)c2ccccc2[nH]c1=O)c1ccco1,0,0.32019407,11923 -117780,O=c1[nH]c2ccc(NC(=S)NCCc3ccccc3)cc2[nH]1,0,0.3044185,12604 -117784,C=CCN=C(SCC(=O)c1ccc(Cl)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.4420555,7596 -117787,Cn1c(=S)n(/N=C/c2cccs2)c2ccccc21,0,0.57285565,4541 -117792,Cc1nnc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)o1,0,0.27942178,13760 -117798,CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3,0,0.8952736,129 -117811,CC(C)NC(=O)c1sc2c(c1C(=O)Nc1cccnc1)CCCC2,0,0.4420568,7595 -117812,O=C(NN(CC(O)COc1ccccc1)CC(O)COc1ccccc1)c1ccccc1,0,0.2526208,15223 -117824,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccnc1,0,0.1290383,24002 -117826,Cc1ccc(NC(=O)/C(C#N)=N/Nc2ccc(C(=O)O)cc2)c(C)c1,0,0.2697383,14264 -117830,O=C(Cn1cncn1)N/N=C/c1ccncc1,0,0.16918716,20859 -117832,O=C(Cn1cncn1)N/N=C/c1cccnc1,0,0.24517907,15665 -117847,CC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1,0,0.10656652,25699 -117850,C/C(=N\NC(N)=S)C1(C)CC2(CC(C)(C)OC2=O)C(=O)O1,0,0.24007373,15976 -117852,CCC1(C)CC2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1,0,0.30683607,12502 -117858,CC1(C)Cc2nc3sc4c(NCCO)ncnc4c3cc2CS1,0,0.71657526,1965 -117860,O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1/C=N/N1CCOCC1,1,0.19368754,19027 -117866,Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1,0,0.5338471,5381 -117875,COCCCn1c(=NC(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.9711558,1 -117891,Oc1ccccc1-n1nc2ccc3nonc3c2n1,0,0.6427761,3161 -117892,CC1(N(O)C=C2C=CC(=O)C=C2)CCCCC1=O,0,0.2794081,13761 -117899,c1ccc2c3c(c(CN4CCCCC4)cc2c1)COC3,0,0.42990813,7931 -117906,Cn1cccc2[nH]c(=O)nc1-2,0,0.18512645,19664 -117908,O=C(NC(C(=O)N/N=C/c1cccnc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.3006879,12767 -117909,O=C(NC(C(=O)N/N=C/c1ccncc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.2014336,18488 -117923,C=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3,0,0.6680565,2731 -117924,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccnc1,0,0.1728628,20579 -117936,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,0,0.17458169,20434 -117937,CCOC(=O)/C(C#N)=C/C1=C(N2CCOCC2)C(C)(C)OCC1,0,0.22028764,17205 -117939,NNc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3,0,0.62045383,3588 -117957,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2c(c1)OCCO2,0,0.46248212,7057 -117959,O=C(c1ccc(Cl)cc1)N1N=C(c2ccccn2)CC1(O)C(F)(F)F,0,0.49816972,6231 -117960,COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)cc1OC,0,0.11484785,25056 -117961,O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.16642356,21091 -117972,O=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1,0,0.37285835,9861 -117980,OC1(CNCc2ccccc2)C2CC3CC(C2)CC1C3,0,0.46767813,6925 -117981,Cn1cccc1/C=N/NC(=O)Cc1cccs1,0,0.22795671,16755 -117982,O=C(Cc1cccs1)N/N=C/c1ccccn1,0,0.3105922,12349 -117984,O=C(N/N=C/c1cccnc1)C(=O)N1CCCCCC1,0,0.12924835,23981 -117985,O=C(N/N=C/c1ccccn1)C(=O)N1CCCCCC1,0,0.13915454,23224 -117987,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.71440804,2012 -117991,Cc1nc(NCCOc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.53345495,5387 -118000,Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCCOc2ccccc2)n1,0,0.46303496,7041 -118007,CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1,0,0.30386057,12633 -118009,CC1(C)C2CCC(C2)C1(C)N=C1OC(CCl)CS1,0,0.4470232,7461 -118012,O=C(Nc1ccncc1)c1cccc2ccccc12,0,0.27022302,14235 -118014,O=C(C[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1,0,0.19716926,18792 -118016,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cnccn1,0,0.3539101,10545 -118019,S=C1NCN(Cc2cccnc2)CN1Cc1ccccc1,0,0.13328668,23683 -118037,O=C(O)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.08835547,27002 -118039,O=C(N/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1cccnc1,0,0.15278248,22131 -118048,Cn1c(SCC(=O)N/N=C/c2cccnc2)nnc1-c1ccccc1,0,0.28004748,13729 -118063,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1,0,0.6611838,2851 -118069,CCOC(=O)C1CCCN(/C=C2\SC(=S)N(CC)C2=O)C1,0,0.16183792,21444 -118070,CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2,0,0.62956554,3404 -118071,CCC(C)n1c(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(=O)[nH]c1=S,0,0.18756211,19475 -118079,C/C(=N\NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1,0,0.3579454,10405 -118088,Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12,1,0.61668223,3668 -118098,Cn1c(=O)c2c(nc(N/N=C/c3c(O)n(C4CCCCC4)c(=S)[nH]c3=O)n2C)n(C)c1=O,0,0.16735364,21017 -118105,O=[N+]([O-])c1cccc(/C=N/NC2CCS(=O)(=O)C2)c1,0,0.28532925,13470 -118120,CC1(NC(=S)NCCCCCCNC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1,0,0.2533994,15168 -118121,COc1ccc(CC(=O)NNc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.26003152,14800 -118130,O/N=C1\CCCc2ccc3ccccc3c21,0,0.39468575,9054 -118142,C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2,0,0.62561315,3490 -118148,O=C(NCCN1CCOCC1)C(Sc1ccccc1)c1ccccc1,0,0.28307772,13568 -118151,C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(O)cc1=O,0,0.2317857,16507 -118157,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1C1CC2CCC1C2,0,0.17880876,20109 -118162,O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc2c(c1)OCCO2,0,0.8446877,425 -118163,Cc1ccc(C)c(C(=O)CN2Cc3ccccc3C2=O)c1,0,0.2638868,14582 -118170,CC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,0,0.4455316,7506 -118190,CC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2,0,0.26574218,14491 -118191,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cccc2ccccc12,0,0.115396254,25015 -118192,O=C(Nc1cc(Cl)ccn1)C1(c2ccccc2)CC1(Cl)Cl,0,0.41794077,8295 -118194,COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC,0,0.44803128,7433 -118202,CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)C1=O)C2(C)C,0,0.117712274,24824 -118207,O=C(COc1ccc(Cl)cc1)N(c1ccc(Cl)cc1)C1CN2CCC1CC2,0,0.39425746,9066 -118222,COc1ccc(CC(=O)N/N=C/c2c(C)n(C)c3ccccc23)cc1OC,1,0.576441,4463 -118227,COc1ccc(C2c3ccc(O)cc3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC,0,0.687711,2409 -118263,O=C(NC12CC3CC(CC(C3)C1)C2)OCCNC1CCCCC1,0,0.33200946,11388 -118265,O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1,0,0.17665769,20266 -118270,CC1(N(O)/C=C2\C=CC=CC2=O)CCCCC1=O,0,0.31522086,12151 -118271,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)c(C)o1,0,0.60344845,3917 -118275,C(=N/N1CCN(c2ccccn2)CC1)\c1ccccn1,0,0.17096995,20722 -118287,Nc1ncc(-c2ccccc2)c(-c2ccc(OCc3ccccc3)cc2O)n1,1,0.8744269,226 -118289,O=C(/C=C/c1ccco1)NCC1COc2ccccc2O1,0,0.17267884,20598 -118293,O=C(Nc1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.21853086,17322 -118302,O=C(CCCn1nnc2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1,0,0.10386228,25897 -118303,CCOc1ccc(-n2c(O)c(N=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1,0,0.08771932,27041 -118308,CN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1,1,0.15899883,21654 -118313,Nc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.3759473,9741 -118319,C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1,0,0.41449356,8389 -118342,CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O,0,0.3257495,11655 -118346,CC1Oc2ccccc2C=C1/C=N\NC(=O)c1cccnc1,0,0.45963463,7119 -118349,Cc1cc(C)n(C(=O)/C=C/c2cccs2)n1,0,0.49074593,6388 -118357,CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1,0,0.31651112,12090 -118366,O=C(Cc1cccc2ccccc12)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.10092833,26123 -118369,Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2CC1CCCO1,0,0.5576906,4868 -118370,COc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC,0,0.4338604,7804 -118371,Cc1ccc(C(C)C)c(OCC(=O)NNC2=CC(=O)CC(C)(C)C2)c1,0,0.19334532,19051 -118387,CCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2,0,0.32292032,11791 -118404,O=C1SC(Cc2ccccc2)C(=O)N1c1ccccc1,0,0.38304314,9466 -118412,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35501042,10507 -118417,O=C(Nc1ccc(Cl)cc1)N1CCSC1=NCc1ccccc1,0,0.38058636,9551 -118427,COCCN1CCn2c(nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc32)C1,0,0.2614625,14718 -118431,COc1ccc(CCn2c([O-])cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1,0,0.747789,1483 -118434,CCCCn1c(-c2ccco2)nc2oc3ccccc3c(=O)c2c1=O,0,0.3566039,10460 -118436,CCC(C)N1C(=S)SC(C)(C)C1N(O)C(=O)NC1CCCCC1,0,0.1579143,21735 -118445,O=Cc1sc([O-])nc1-[n+]1ccc2ccccc2c1,0,0.7038027,2161 -118447,CCOC(=O)/C(=N\Nc1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.35969993,10327 -118452,COc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1,1,0.7160448,1976 -118456,Brc1c(C[n+]2ccccc2)nc2ccccn12,0,0.14716396,22584 -118458,COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(C)C1=O,0,0.6387715,3224 -118478,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1/C=N/N1CCOCC1,0,0.13676502,23417 -118484,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1,0,0.2966285,12943 -118489,C(=Nc1ccc(N2CCOCC2)cc1)c1c[nH]c2ccccc12,0,0.54899144,5040 -118490,Cc1c(Cc2ccccc2)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N,1,0.80210626,822 -118501,CCCOc1ccc(N2C(=O)C/C(=C\c3ccccc3)C2=O)cc1,0,0.6697899,2700 -118528,CCC[N+]1(CC#CC(O)(c2ccccc2)C2CCCCC2)CCCCC1,0,0.39660928,8983 -118540,COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2c1,0,0.44115323,7616 -118563,Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1,0,0.12701263,24140 -118564,Cn1cccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1,0,0.17311718,20559 -118570,CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.3120357,12292 -118571,CCCCn1c(-c2cccs2)nc2oc3ccccc3c(=O)c2c1=O,0,0.3742937,9808 -118579,Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccccc1,0,0.19309784,19062 -118584,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccn1,0,0.85224694,364 -118588,CN(C)CCN=Cc1c(O)n(Cc2ccc3c(c2)OCO3)c(=S)[nH]c1=O,0,0.22691509,16818 -118592,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCc1cccnc1,0,0.28942794,13274 -118597,CC1=NNC(=O)C1CC(=O)N/N=C/c1ccncc1,0,0.12532988,24255 -118601,S=C1N(c2ccccc2)CN(CCN2CCOCC2)CN1c1ccccc1,0,0.32089832,11891 -118609,O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1-c1ccccn1,0,0.77798843,1130 -118616,COc1ccc(NC(=O)c2cn3nc(C)c(-c4ccccc4)c3nc2C)cc1,0,0.75138754,1435 -118618,CC1(C)Cc2nc3oc4c(NCCCN5CCOCC5)ncnc4c3cc2CO1,0,0.6216066,3570 -118622,COc1ccc(-c2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1,0,0.18945739,19342 -118628,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.11791052,24805 -118630,Cn1cccc/c1=N\c1cccc[n+]1C,0,0.33323297,11345 -118631,O=c1c2ccccc2n(CC(O)CN2CCCCC2)c2ccccc12,1,0.5195605,5697 -118633,CCOCCCn1c(C)nc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21,0,0.82269007,624 -118637,Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(N)=O)c1Cc1ccccc1,0,0.63427365,3303 -118648,CN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O,0,0.35498062,10511 -118649,c1ccc(CCN2CN=C(Nc3nc4ccccc4s3)NC2)cc1,0,0.4354019,7763 -118652,c1ccc(COC(CN2CCCCCC2)CN2CCCCCC2)cc1,0,0.26585937,14485 -118667,O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc21)c1ccco1,0,0.16777048,20964 -118672,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.45981202,7113 -118679,Nc1nc(NCc2ccco2)nc(N2CCOCC2)c1[N+](=O)[O-],0,0.30409378,12625 -118689,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2,0,0.2627499,14647 -118699,O=C(Cn1c(-c2ccccc2)c(-c2ccccc2)[nH]c1=S)c1ccc(F)cc1,0,0.6186747,3623 -118718,c1ccc2c(Nc3nc(-c4ccncc4)nc4ccccc34)cccc2c1,1,0.6112607,3763 -118722,OC1(CC#CCN2CCCCC2)c2ccccc2-c2ccccc21,0,0.38535336,9398 -118725,S=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2,0,0.48768163,6464 -118728,Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.11417524,25106 -118745,CCCCC1(C)NC(=S)N2N1C(=S)NC2(C)CCCC,0,0.22579595,16886 -118747,O=C(C(c1ccccc1)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.16129997,21489 -118755,NC1=NC(c2cccnc2)n2c(nc3ccccc32)N1,0,0.37286016,9860 -118762,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O,0,0.2547108,15087 -118771,CN1CCCC(C(O)(c2ccccc2)c2ccccc2)C1,0,0.40908828,8574 -118772,Cc1nccn1-c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,1,0.34193859,10992 -118773,CCN1CCCC1CNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,1,0.48798135,6457 -118774,O=C1NC(=S)CN1c1ccccc1,0,0.23365425,16396 -118784,Cc1cc2c(c(=O)o1)C(CCC1CCCCC1)C(C#N)=C(N)O2,0,0.30289674,12666 -118785,Clc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1,0,0.563504,4725 -118786,O=S(=O)(CCc1ccncc1)C1Cc2cccc3cccc1c23,0,0.35761842,10415 -118787,O=C(Nc1ncccn1)C12CC3CC(CC(C3)C1)C2,0,0.27758294,13855 -118788,Cc1cc2c(sc3ccccc32)c(C)n1,0,0.6826345,2500 -118792,CC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)CC(C)O1,0,0.4637949,7017 -118793,O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1,0,0.8631567,286 -118798,Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1,1,0.92239684,41 -118805,O=c1[nH]c(=O)n(C2CCCCCC2)c(O)c1C=NCc1cccnc1,0,0.27490607,13995 -118806,Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.46532112,6981 -118810,O=C(CN1CCOCC1)NNc1c2ccccc2nc2ccccc12,0,0.39348435,9094 -118822,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/N1CCOCC1,0,0.17999797,20033 -118827,O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C2CCCCC2)s1,0,0.096963435,26418 -118832,COc1ccc(C2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC,0,0.7281217,1790 -118839,S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1,0,0.28360042,13548 -118840,O=C1CCC(=O)N1c1ccc(-c2nc3sc4c(c3c(=O)o2)CCC4)cc1,0,0.3648562,10126 -118851,Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1,0,0.7495939,1461 -118852,COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC,0,0.26305994,14631 -118855,O=C(NN1CCOCC1)NC12CC3CC(CC(C3)C1)C2,0,0.19621275,18849 -118856,CN1CCN(/N=C/c2c[nH]c3ccccc23)CC1,0,0.23621972,16233 -118859,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccccc2)cs1,0,0.18147998,19927 -118878,COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21,1,0.90898955,77 -118880,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccccn1,0,0.20087793,18533 -118899,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1C1CCCCC1,0,0.48328567,6552 -118900,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cccs1)CC2,1,0.6722194,2667 -118905,CCOP(=O)(/C(C#N)=C(/O)c1ccccc1)c1ccccc1,0,0.51007533,5946 -118906,CC1(C)Cc2nc3scc(NC(=O)c4ccccc4)c3cc2CO1,0,0.61358774,3726 -118911,COCCCn1c(O)c(/C=C2\N=C(C#N)C(=Nc3ccc(C)cc3)O2)sc1=S,0,0.7074022,2097 -118918,O=C(N/N=C/c1cccc2cccnc12)[C@H]1C[C@@H]1c1ccccc1,0,0.670103,2696 -118921,C(=N/Nc1ccc2nncn2n1)\c1ccccn1,0,0.25450036,15102 -118924,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1,0,0.38661906,9358 -118925,COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC,0,0.14052412,23121 -118926,COc1cc(C(=O)NCCNC(=O)C2CCCNC2=O)cc(OC)c1OC,0,0.10551316,25778 -118944,CCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21,0,0.43361866,7813 -118947,O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1ccccc1,0,0.5359043,5334 -118949,O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1,0,0.640886,3187 -118957,N#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1,0,0.2838636,13529 -118965,Cc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1,1,0.62311506,3540 -118974,Cc1c(Nc2c3ccccc3nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.32869664,11540 -118977,O=C(NNc1c2ccccc2nc2ccccc12)C12CC3CC(CC(C3)C1)C2,0,0.62479174,3514 -118980,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,0,0.47905028,6651 -118992,C(=N/NCc1ccccc1)\c1ccc2nccnc2c1,0,0.45189956,7320 -119003,N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccco1,0,0.37959278,9589 -119021,O=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O,0,0.22366668,17003 -119030,COC(=O)/C=C1\NCCNC1=O,0,0.20692931,18121 -119032,CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1,0,0.38826507,9294 -119036,CC1(C)Cc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C(C)(C)N1,1,0.8039345,801 -119039,COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1COc1ccc(NC(C)=O)cc1,0,0.4296792,7938 -119047,Nn1c(SCc2ccccc2)nnc1C1CCCCC1,0,0.082222365,27390 -119057,C(=N/NCc1ccccc1)\c1ccc2ncccc2c1,0,0.5957462,4072 -119065,O=S1(=O)C=CC(c2ccccc2)C1,0,0.2435909,15746 -119090,O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1,0,0.09998873,26200 -119103,N=c1n(CC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1,0,0.6884363,2392 -119104,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C,0,0.73546284,1671 -119114,COC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)CC1,0,0.7604141,1314 -119124,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc12,0,0.61939573,3610 -119128,Cc1nc2ccccc2c(=O)n1/N=C/c1cn[nH]c1-c1ccccc1,0,0.74803126,1480 -119130,O=[N+]([O-])c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1,0,0.5607274,4795 -119153,CN(C)S(=O)(=O)c1cccc(-c2csc(=Nc3ccccc3)n2CCCN2CCOCC2)c1,0,0.27076516,14199 -119154,O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1)N1CCOCC1,0,0.2952745,13003 -119165,O=[N+]([O-])c1cccc(C(O)C23CN4CN(CN(C4)C2)C3)c1,0,0.22752452,16780 -119171,CC1(C)Cc2c(C#N)c(N3CCNCC3)nc(-c3ccco3)c2CS1,0,0.7055159,2132 -119176,CC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1,0,0.29404107,13055 -119180,Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1,0,0.47233132,6810 -119181,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1,0,0.5393542,5257 -119207,COc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1,0,0.5915455,4156 -119212,CC1=CC2=NC(=O)/C(=C/c3cccn3Cc3ccccc3)C(=N)N2O1,0,0.8243156,609 -119223,CC1(C)Cc2nc(-c3ccccc3)nc(NNC(=O)c3ccco3)c2CO1,0,0.5990659,4014 -119232,CC1=CC2=NC(=O)/C(=C/c3cccs3)C(=N)N2O1,0,0.73259145,1713 -119233,COc1cc(CN=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc(OC)c1,0,0.6395917,3211 -119237,CCn1c(=O)c([N+](=O)[O-])c(NCCCn2ccnc2)c2ccccc21,0,0.33376858,11328 -119241,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)Cc2cccc3ccccc23)cc1OC,0,0.07353725,27902 -119247,Cc1ccccc1/C=C/C12NC(=O)CN1c1ccccc1C2(C)C,0,0.73637134,1653 -119249,CC1(C)CC2=C(CO1)C(=S)NC(c1ccccc1)N2CC1CCCO1,0,0.27721226,13877 -119267,O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccncc1,0,0.3211408,11876 -119270,Cn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1Br,0,0.4778017,6683 -119273,COCCN1C2=C(COC(C)(C)C2)C(=S)NC1c1ccccc1,0,0.2990843,12839 -119275,CCC(CC)C1=NN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1,0,0.60074824,3977 -119279,CC1(C)Cc2c(sc3nc(C4CC4)n(N)c(=O)c23)CO1,0,0.4106634,8512 -119288,Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1cccnc1,0,0.51535773,5808 -119290,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C,0,0.8228187,621 -119299,C/C(=N\OCC(=O)Nn1c(C)nc2ccccc2c1=O)c1cccs1,0,0.20473506,18283 -119300,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.16942911,20836 -119303,COc1ccc(C2CC(c3c(O)n(CCc4ccccc4)c(=O)[nH]c3=O)=NN2)cc1OC,0,0.37293813,9857 -119307,CCn1nc(NC(=O)c2ccccc2)c2cc3cccc(C)c3nc21,1,0.8970857,116 -119312,COc1ccccc1N1C(=S)N=C(Nc2c(C)cccc2C)C12CCCC2,0,0.6795257,2541 -119315,Cn1cccc1/C=C1\SC(=S)N(Nc2ccccc2)C1=O,0,0.58799815,4230 -119317,[N-]=C=C1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1,0,0.56100667,4787 -119325,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCOCC3)nc12,0,0.62217957,3558 -119327,CC1(C)CC(=O)C=C(NCCc2c[nH]c3ccccc23)C1,0,0.25854686,14877 -119333,COc1ccc(C2=NOC(CNC(=S)N3CCOCC3)C2)cc1,0,0.092185326,26749 -119346,COC(=O)C1(NC(=O)NC2CCCCC2)CCCCC1,0,0.1591364,21646 -119347,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N1CCOCC1,0,0.42900115,7960 -119350,COc1cc2c(cc1OC)C(Nn1cnnc1)=NC1(CCCC1)C2,0,0.42362252,8120 -119355,c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1,0,0.27362213,14051 -119376,COc1ccc(OC)c(N/C(=N/C(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)c1,0,0.7223237,1869 -119379,Nc1nc(NCc2ccco2)nc(N2CCCC2)c1[N+](=O)[O-],0,0.38648725,9365 -119391,Cc1nn2c(NCc3ccccn3)c3c(nc2c1-c1ccccc1)CCC3,0,0.744082,1536 -119397,Cc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21562378,17518 -119399,O=C(CC(Cc1ccccc1)c1ccco1)NCc1ccco1,0,0.28014594,13723 -119402,Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)no1,0,0.06434316,28341 -119403,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)nnnc4c23)CS1,0,0.72483486,1835 -119413,S=C1NCN(Cc2cccnc2)CN1,0,0.15578413,21920 -119418,CC1(C)CC(NC(=O)N2c3ccccc3Sc3ccccc32)CC(C)(C)N1,0,0.36492512,10124 -119427,S=C1NCN(Cc2ccco2)CN1Cc1ccco1,0,0.1828245,19815 -119432,O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1,1,0.79435223,907 -119434,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(C)cc(C)n1,0,0.38102478,9536 -119438,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2nccnc12,0,0.18869318,19397 -119444,CCn1c(O)c(C=NC2CCCC(C)C2C)sc1=S,0,0.23376958,16390 -119446,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(Cc2ccccc2)CC1,0,0.53144085,5433 -119468,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)NC1CCCCC1,0,0.21851893,17323 -119476,CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.17470254,20417 -119480,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccccc1,0,0.3711399,9919 -119482,O=C(c1ccc(=O)oc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.23756988,16143 -119486,Cc1cc(=O)oc2cc(OCCSCCN3CCCC3)ccc12,0,0.3613945,10257 -119489,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1ccc2ncccc2c1,0,0.24539448,15651 -119499,Nc1nc(NCCCN2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.3205778,11907 -119501,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccn1,0,0.45386142,7271 -119516,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1ccc2nccnc2c1,0,0.15972343,21597 -119519,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCCN1CCOCC1,0,0.13065107,23860 -119523,NNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.31489998,12163 -119528,COc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CC3)n2)cc1OC,0,0.54973656,5023 -119531,CCOc1ccc(N/C(C)=C/C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.63795143,3239 -119535,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,0,0.21384007,17632 -119536,N#C/C(=C\c1ccncc1)c1nc2ccccc2o1,1,0.5761054,4476 -119537,OC(C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1,0,0.16800034,20943 -119540,Fc1ccc(SCCc2cccc[nH+]2)cc1,0,0.2836548,13546 -119551,S=C1NCN(Cc2ccco2)CN1CCc1ccccc1,0,0.16341849,21329 -119555,Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1,0,0.12134125,24565 -119561,CC(C)c1nc2sc3c(=S)nc[nH]c3c2c2c1CCC2,0,0.73115706,1743 -119580,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,1,0.7366395,1648 -119581,COc1ccc(CCn2c(NN=C3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.22352771,17010 -119583,Cc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1,0,0.63079345,3374 -119604,Cc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(c6ccccc6)CC5)(C4)C2)C3)n1,0,0.058149494,28588 -119605,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2cccnc12,0,0.2477316,15514 -119608,Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.396461,8987 -119618,C=CC[n+]1ccn(-c2nc3ccccc3nc2N=S(=O)([O-])c2cccs2)c1,0,0.50564575,6054 -119619,Cc1nn2c(N3CCN(CCO)CC3)c3c(nc2c1-c1ccccc1)CCCC3,0,0.6192666,3611 -119623,O=S([O-])(=Nc1nc2ccccc2nc1-[n+]1ccc(CCCc2ccccc2)cc1)c1cccs1,0,0.83093417,537 -119629,S=C(NCc1ccco1)N/N=C/c1ccncc1,0,0.23030432,16587 -119634,Cn1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c2ccccc21,0,0.65046036,3011 -119635,O=C1/C(=C/c2cccs2)SC(=S)N1N1CCOCC1,0,0.6012365,3966 -119647,CCC(CC)C(=O)NN(C(=O)c1ccncc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.0637235,28368 -119668,O=C(c1ccccc1)C1NC1c1ccccc1,0,0.3422779,10977 -119674,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccn1,0,0.26046455,14774 -119676,Cc1nn2c(N3CCCC3)c3c(nc2c1-c1ccccc1)CCC3,0,0.6742713,2625 -119683,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1,0,0.3309222,11436 -119686,CC(C)(/C=N/O)N(O)C=C1C=CC(=O)C=C1,0,0.7772444,1139 -119692,Nc1c(C(=O)N2CCOCC2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,0,0.5986893,4018 -119696,Cc1cc(=O)oc2cc(OCCSCCN3CCCCC3)ccc12,0,0.35705528,10435 -119699,S=C1NCN(Cc2cccnc2)CN1c1cccc2ccccc12,0,0.35084063,10659 -119702,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCC5CCCO5)nnnc4c23)CS1,0,0.607045,3838 -119725,CN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.43917078,7663 -119726,Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3cccs3)nc21,0,0.40170163,8809 -119729,O=C(Nc1ccccc1)C(=O)Nc1cccnc1,0,0.1576795,21753 -119744,OC(C#CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.3317187,11399 -119748,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cc2ccccc2o1,0,0.4591152,7138 -119756,COc1ccc(Cn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.62162215,3569 -119766,Nc1nc(NCc2ccco2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-],0,0.629857,3397 -119776,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CN2CCN(C)CC2)c2ccccc2CC3)cc(OC)c1OC,0,0.6673448,2746 -119801,COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.18431322,19729 -119805,S=C1NCN(CCc2ccccc2)CN1Cc1ccccc1,0,0.23946226,16025 -119806,OC(C#CCN1CCCC1)(c1ccccc1)c1cccnc1,0,0.15773194,21749 -119810,CC(C)NC(=O)N(O)C1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C,0,0.1188236,24730 -119820,OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21,0,0.37821513,9633 -119825,O=C(CCn1cnc2ccccc21)N=Nc1c(O)[nH]c2ccccc12,0,0.41496488,8373 -119831,CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,0,0.40221232,8788 -119836,O=C1OCC/C1=C\c1ccc2c(c1)OCO2,0,0.3907502,9198 -119838,Cc1ccc(S(=O)(=O)Oc2cc(N)c3c(n2)CCC3)cc1,0,0.4644863,6997 -119842,COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1,1,0.8813621,187 -119843,OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1,0,0.6964352,2275 -119844,CN1C2CCC1C(COC(=O)c1ccccc1)C(O)C2,0,0.17930424,20076 -119848,Cc1ccc(NC(=O)N2CCN(C)CC2)cc1NC(=O)N1CCN(C)CC1,0,0.11766076,24833 -119849,CC(CCC(=O)O)C1CC[C@@]2(C)C3C(=O)CC4C(C)(C)C(O)CC[C@]4(C)C3C(=O)C[C@]12C,0,0.23460002,16335 -119851,O=C(Oc1ccccc1)c1cccc2cccc(C(=O)Oc3ccccc3)c12,0,0.42983982,7933 -119869,CC12CCC(C(=Nc3ccc(N=C4C(=O)C5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C,0,0.30136588,12738 -119870,CN(C)c1ccc(/C=C2/C=C(c3ccc4c(c3)CCCC4)OC2=O)cc1,0,0.8768676,213 -119872,O=P(O)(O)c1cc(-c2ccccc2)oc1-c1ccccc1,0,0.5897051,4193 -119873,c1ccc(CSc2nc3ncncc3[nH]2)cc1,0,0.2960054,12973 -119882,CN1CCC2(O)OCCCC2C1,0,0.19814706,18722 -119899,O=C1CCC(=O)N1CC1CC2CCC1C2,0,0.11769886,24829 -119912,CC1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.19607738,18861 -119917,O=P(Oc1ccccc1)(Oc1ccccc1)c1ccccc1,0,0.45550957,7232 -119920,Cn1c(=O)c2c(nc(OCCc3ccccc3)n2C)n(C)c1=O,0,0.23787919,16120 -119921,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,0,0.31213066,12287 -119929,N=C1CCC(=N)c2c1c(O)c1ccccc1c2O,0,0.73712283,1638 -119933,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,0,0.17783669,20183 -119935,Nc1ncnc2c1cnn2C1CCCCC1,0,0.18684289,19526 -119940,C1CCc2nc3c(nc2C1)CCCC3,0,0.28236064,13611 -119944,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c3c2CCC3)cc1,0,0.40933916,8557 -119950,CC(O)(c1ccccc1)C(c1ccccc1)C1CCCCN1,0,0.38403505,9439 -119952,O=C1NC(=O)C(Cc2ccccc2)(c2cccnc2)N1,0,0.19392084,19008 -119961,c1ccc(-c2ccc(C3CCCN3)cc2)cc1,0,0.34384033,10919 -119962,O=C(CCN1CCCC1)c1cccs1,1,0.33330485,11342 -119964,CC(C)(C)C1=NN=C2c3ccccc3C(=O)C21,0,0.65758574,2907 -119965,COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3,0,0.5798714,4390 -119970,Cn1ncc2c(Sc3ccc(Cl)cc3)ncnc21,0,0.48668072,6489 -119971,C(=C/c1ccncc1)\c1ccncc1,0,0.5320868,5419 -119979,CC(=O)Nc1cccc([As](=O)(c2cccc(NC(C)=O)c2)c2cccc(NC(C)=O)c2)c1,0,0.45744753,7186 -119985,c1ccc2cc(OCCOCCOc3ccc4ccccc4c3)ccc2c1,0,0.7660461,1250 -120002,O=S(=O)(Oc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.59522784,4082 -120006,CN1C(=CC=C2C=C(I)C(=O)C(I)=C2)C(C)(C)c2ccccc21,0,0.8424381,441 -120010,COc1ccc(C(=O)OC2CC[C@@]3(C)C4CCC5[C@]6(O)CC(O)[C@@]7(O)C(CN8CC(C)CCC8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,0,0.33124012,11416 -120015,ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1,1,0.9406085,16 -120017,Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,0,0.6730789,2648 -120018,Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12,0,0.4460101,7492 -120023,CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCc1ccoc1,0,0.2714147,14160 -120024,c1ccc2sc(-c3ccncc3)nc2c1,0,0.36244863,10216 -120027,CN(c1ccccn1)c1ncnc2[nH]ncc12,0,0.21899699,17297 -120037,C[C@H]1CC[C@H]2NCCN[C@H]2C1,0,0.22858797,16712 -120043,COc1ccc2nccc(/C=C/c3ccnc4ccc(OC)cc34)c2c1,1,0.8309266,538 -120046,O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1,0,0.36935994,9984 -120066,c1ccc2sc(SCSc3nc4ccccc4s3)nc2c1,0,0.7865007,1016 -120067,c1cnc2c(c1)ccc1ncccc12,0,0.47275564,6798 -120068,c1cnc2ccc3ncccc3c2c1,0,0.3257983,11653 -120076,O=C(O)c1ccccc1-n1c2ccccc2c2ccccc21,0,0.61353743,3728 -120088,C[C@]12CC(O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CCC2c1csc(-c2ccccc2)n1,0,0.4257939,8057 -120094,CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2s1,0,0.2792005,13769 -120098,O=C1/C(=C\c2ccccc2)C2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,0.6498426,3023 -120101,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nnnn2CCO)c([N+](=O)[O-])c1,0,0.31545967,12142 -120107,CCN1CCCCC(=N/O)/C(=N/O)CCCC1,0,0.2842929,13511 -120110,CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21,0,0.7924313,940 -120111,O=C1CN2CCC1C/C2=C\c1ccnc2c(Cl)cccc12,0,0.5879082,4232 -120114,Cc1[nH]c(=S)[nH]c(=O)c1CCC1OCCO1,0,0.16972046,20809 -120115,c1ccc2c(c1)Oc1cccc3cccc-2c13,0,0.75021994,1449 -120123,O=C(CC1C=Cc2ccccc2N1C(=O)c1ccccc1)c1ccccc1,0,0.41207185,8477 -120124,Cc1ncc(CN=Cc2ccc(Cl)cc2)c(N)n1,0,0.55941504,4831 -120128,O=C1CCC(c2ccccc2)(c2ccccc2)CC1,0,0.34611687,10835 -120133,Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccccc2c1=O,1,0.8324316,519 -120138,c1ccc(-c2nnc(-c3ccccn3)s2)nc1,0,0.23856762,16080 -120139,Cn1c(=S)c2[nH]c(SCCN3CCCC3)nc2n(C)c1=O,0,0.23609796,16246 -120142,Cc1cc(OC2CCCCC2)nc(NCc2ccccc2)n1,0,0.32903013,11518 -120145,c1cc(-c2nsc(-c3ccncc3)n2)ccn1,0,0.33473694,11297 -120146,O=C1C(Cl)=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc21,1,0.7264578,1808 -120149,Oc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccccc1,1,0.7938371,923 -120155,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,0,0.6697502,2703 -120156,Cc1nc(-c2ccccc2)c(Cc2ccccc2O)c(=O)[nH]1,0,0.79997355,849 -120159,CCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1,0,0.1939031,19010 -120160,O=C1OCCC/C1=C\c1ccc2c(c1)OCO2,0,0.3907502,9199 -120161,S=c1[nH]c2ccccc2c2ccccc12,0,0.55448586,4932 -120164,CC(=O)[C@@]1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)C3C(O)C[C@@]21C,1,0.36919445,9992 -120167,CN1C2c3ccccc3C3C4c5ccccc5C(C31)C(C2[N+](=O)[O-])N4C,0,0.46085703,7084 -120170,S=c1[nH]c2cc3ccccc3cc2[nH]1,0,0.41371706,8417 -120175,O=C(/C=C/C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.6715448,2676 -120180,S=c1[nH]c2cc(-c3ccccc3)ccc2o1,0,0.40114686,8828 -120189,Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1,1,0.9115139,72 -120197,O=C(C(=O)c1cccnc1)c1cccnc1,0,0.18085928,19968 -120200,O=C1CCCC1C(=O)Nc1ccc2ccccc2c1,0,0.19337161,19049 -120210,C1CC2NCCC3NCCC(N1)N32,0,0.21353778,17655 -120213,O=C(Nc1ccccc1Cl)Oc1ccc(-c2ccccc2)cc1,0,0.70948327,2072 -120223,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,0,0.68862367,2389 -120228,O=C(/C=C/c1ccccc1)NC(=S)Nc1ncccn1,0,0.22182137,17117 -120241,O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21,0,0.85631603,332 -120245,c1cc(-n2nnc3cnccc32)ccn1,0,0.17459482,20429 -120249,O=C(Nc1ccc(Cl)cc1)Nc1cccc2nsnc12,1,0.52652746,5539 -120251,Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1,1,0.84950745,384 -120252,O=C(O)CN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21,0,0.27780092,13840 -120254,C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(c3cc(C(F)(F)F)n[nH]3)CCC12,0,0.30126897,12743 -120256,O=C(Nc1ccccc1F)Oc1cccc(OC(=O)Nc2ccccc2F)c1,0,0.45842966,7164 -120257,COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)c3c(c4ccccc4oc3=O)O2)cc1OC,1,0.6545221,2951 -120262,CSc1cccc(NC(=O)OC2CCCCCCCCCCC2)c1,0,0.339095,11115 -120266,O=[N+]([O-])c1ccc2c(c1)S(=O)c1ccccc1-2,0,0.5151596,5813 -120268,Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1,0,0.52457273,5588 -120273,Nc1cc2ccncc2c2ccccc12,1,0.31404954,12197 -120275,Cc1cc2c3ccccc3ncn2n1,0,0.29085132,13208 -120276,CC(C)(C)n1cc(C(=O)c2ccccc2)cc1-c1ccccc1,0,0.4494086,7387 -120278,Cc1cc(NC(=O)Nc2cccc3ccccc23)no1,0,0.22665998,16835 -120281,Nc1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)cc1,0,0.23993364,15991 -120283,Cn1nc(NC(=O)C(F)(F)F)c2ncc(-c3ccc(Cl)cc3)nc21,0,0.68680793,2432 -120288,O=C(OCC(O)COC(=O)c1cccnc1)c1cccnc1,0,0.10664858,25692 -120289,CCOc1ccc(N=C/C=C/c2ccccc2)c(O)c1,0,0.8693829,253 -120299,Cc1ccc(C)c(-n2c(-c3ccc(Br)cc3)csc2=NC(=O)c2ccccc2F)c1,0,0.79007787,971 -120309,C1CCCC(NC2=NCCO2)CCC1,0,0.24612083,15601 -120312,CN=C1C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C,0,0.31237054,12281 -120316,COc1cc2oc3cc(C)oc(=O)c3c2cc1OC,0,0.43370718,7809 -120319,O=C1CCC(=O)N1CC(O)COc1ccccc1,0,0.08927659,26948 -120321,O=S(=O)(F)c1ccc2nc(-c3cccc(Sc4ccccc4)c3)cc(Cl)c2c1,0,0.87575376,216 -120325,Clc1nc(Oc2ccccc2)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,0,0.7932731,934 -120328,COc1cc(NC2CCCCC2O)c2nc(-c3ccc(Cl)cc3)ccc2c1,1,0.8663814,264 -120329,Cc1nonc1-c1ccc2c(c1)OCO2,0,0.22886887,16690 -120330,[O-]/[N+](=C\C=C\c1ccccc1)c1ccccc1,0,0.6595389,2877 -120332,Cn1c(C(=O)c2ccncc2)cc2ccccc21,0,0.25653064,14991 -120336,O=C(c1cccnc1)C1Cc2ccccc2C1=O,0,0.18969324,19324 -120337,Clc1ccc(/C=C/c2nc(Cl)c(-c3ccc(Cl)cc3)c(Cl)n2)cc1,0,0.91889185,54 -120339,c1ccc2c(c1)Nc1ccncc1S2,0,0.36505264,10121 -120340,O=C(O)C1CCC(=O)N1C(=O)OCc1ccccc1,0,0.07844162,27635 -120341,Nc1ccc(SCc2nc3cccc4c3n2CCC4)cc1,0,0.5715505,4568 -120342,O=C(Nc1cccc2c1N(C(=O)c1ccco1)CCC2)c1ccco1,0,0.30655283,12514 -120344,CN1CCC=C(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1,0,0.7074577,2093 -120345,Clc1nc2nc3n(c2nc1Cl)CCC3,0,0.40867084,8590 -120353,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1,0,0.21331957,17668 -120356,CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1CC(=O)C(C(C)=O)=C(O)C21C,0,0.3303304,11474 -120357,Nc1ncncc1-c1ccc2ccccc2c1,0,0.59480405,4093 -120359,CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n21,0,0.612167,3751 -120365,CC1=C(C(N)=O)S(=O)(=O)c2ccccc21,0,0.22766826,16773 -120369,Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12,0,0.9123925,71 -120371,Cc1cc(=O)c2cc(C(=O)c3ccccc3)ccc2[nH]1,0,0.536757,5313 -120373,Clc1ccc2c(c1)nc1n2CCCC1,0,0.34563276,10859 -120384,O=C(Nc1ccsn1)c1ccc(Cl)cc1Cl,0,0.27974796,13741 -120385,c1ccc(-c2n[nH]c(-c3ccccn3)n2)nc1,0,0.15582535,21915 -120386,CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1,1,0.3341204,11318 -120390,c1cc(C2N3CCCN2CC3)ccn1,0,0.19588457,18871 -120401,Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.8416548,448 -120403,O=C(Oc1ccc(NC(=O)c2cc3c(cc2Br)OCO3)cc1)c1ccccc1,0,0.6678269,2737 -120404,O=S1(=O)CCN(Cc2ccccn2)CC1,0,0.18055022,19991 -120405,Cc1cc(N2CCN(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,0,0.5357047,5338 -120407,CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21,1,0.83291405,513 -120408,Fc1ccc(-c2cc(-c3cccs3)cc(-c3ccccc3)n2)cc1,0,0.833525,512 -120414,CC(=O)Nc1nc(C)c(CCC2OCCO2)c(=O)[nH]1,0,0.13031437,23890 -120415,O=C1NCN(CCO)CN1,0,0.12701024,24141 -120416,Cc1cc(C)c2c(SC(C)C)nc(N)nc2n1,0,0.5037718,6102 -120419,Cn1c([N+](=O)[O-])cnc1N1CCN(c2nncs2)C1=O,0,0.17885162,20106 -120422,CN1CCC(c2c[nH]c3ccccc23)C1,0,0.24529111,15660 -120436,c1ccc2c(c1)[nH]c1c3ccccc3sc21,0,0.72344863,1855 -120438,c1ccc(-c2nc3ccccc3s2)nc1,0,0.42388758,8107 -120441,CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC(=O)[C@@]2(C)C3CC3CC(C)=CC(=O)C32)C1,0,0.3416325,11005 -120446,COc1ccc(C2CN=NC2C(=O)c2ccccc2)cc1,0,0.2502354,15371 -120450,O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3,1,0.66090244,2854 -120451,CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O,1,0.6474119,3070 -120453,CN(C)c1nc(=NCc2ccco2)ss1,1,0.31567594,12129 -120454,O=C1c2ccccc2C(=O)c2c1cccc2-n1nnc2ccccc21,0,0.73724246,1635 -120460,N#CC12CNCC1CN=N2,0,0.20003547,18600 -120462,c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1,0,0.79353136,928 -120464,Cc1nnc2nc(-c3ccccc3)nc(-c3ccccc3)n12,0,0.6891875,2380 -120466,CCOC1CCc2c(C)nc(N)nc2S1,0,0.2713421,14164 -120470,O=[As](O)(c1cccs1)c1cccs1,0,0.33971047,11095 -120471,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccncc1,0,0.29488143,13020 -120473,CN(C)c1nc(=Nc2cccc(Cl)c2)ss1,0,0.5993276,4006 -120474,[NH-]c1ncnc2c1N=C[N+]2=CC=CCO,0,0.41178423,8486 -120480,O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O,1,0.8803743,190 -120483,S=C1NC2(CCCCC2)NC12CCCCC2,0,0.21703666,17427 -120484,Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1,0,0.9159125,65 -120486,Cc1ccc(N=Nc2c(O)ccc3n[nH]nc23)cc1,0,0.61540234,3691 -120490,O=c1cc(-c2ccccc2)nc2cc(-c3ccco3)[nH]n12,0,0.66336846,2825 -120492,O=C(NC1(N2CCOCC2)CC1)c1ccc(Cl)cc1,0,0.26055545,14767 -120500,Brc1ccc(N=Nc2ccc3ccccc3n2)cc1,0,0.7261861,1811 -120501,CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1,0,0.48363397,6545 -120506,O=C1CCC(NC(=O)c2ccccc2)C(=O)N1,0,0.09270075,26718 -120507,CN1CN(C)C(c2ccncc2)=C1c1ccncc1,0,0.24020475,15973 -120511,O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1,0,0.48206723,6584 -120530,CCCCOc1ccc(N=Nc2ccc(N)nc2N)cn1,0,0.44155756,7605 -120533,Nc1o[nH]c(=O)c1Cc1ccccc1,0,0.26515687,14522 -120535,Cc1nccnc1Sc1ccccc1,0,0.2024167,18428 -120539,C(=C/c1ccccn1)\c1ccncc1,0,0.46911198,6894 -120543,CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,0,0.432782,7846 -120548,COc1ccc2c(c1)CCCN2C(N)=Nc1ccc(Cl)cc1,0,0.39942566,8884 -120556,COc1cc2c(cc1OC)C(/C=C/c1ccco1)=NCC2,0,0.77584404,1153 -120568,Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1,0,0.5352225,5350 -120576,c1ccc(-c2ccc3c(c2)NCCN3)cc1,0,0.30283675,12670 -120579,O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1O)[nH]c1ccccc12,1,0.87389654,229 -120582,CN1CCN(C2=NCCO2)CC1,0,0.24393487,15733 -120587,Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1,1,0.8963224,121 -120588,O=[N+]([O-])c1c(N2CCN(CCO)CC2)nc2ccccn12,0,0.21556374,17521 -120589,c1cncc(C2CCCCN2)c1,0,0.20699999,18112 -120591,CCCc1nc(NC(=O)c2ccccc2)nc(NC(=O)c2ccccc2)n1,0,0.44787025,7438 -120593,CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C,0,0.40218934,8789 -120596,Cc1cc(C)n(C(N)=NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.19396268,19001 -120599,C=C1SC(=Nc2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2,0,0.8581409,318 -120601,Cn1cnc([N+](=O)[O-])c1Sc1ncn[nH]1,0,0.32338393,11768 -120602,COc1cc(C(=O)NC(=S)Nc2csc(-c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.609578,3791 -120619,O=C1N=NC2=C1c1c3ccccc3c(O)n1CC2,0,0.48185533,6589 -120620,Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C,0,0.5139389,5854 -120621,Cn1cnc([N+](=O)[O-])c1Sc1n[nH]c(N)n1,0,0.2362475,16229 -120625,N#Cc1cnn2ccn(C3OC(CO)C(O)C3O)c12,0,0.4455655,7503 -120626,S=C1N(c2ccccc2)CN(C2CCCCC2)CN1c1ccccc1,0,0.32168904,11851 -120629,COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1,0,0.28740644,13370 -120634,CCOC(=O)Cc1csc2nc(-c3ccccc3)nn12,0,0.349148,10724 -120637,O=[N+]([O-])c1cnc(Sc2ccncn2)s1,0,0.34141612,11012 -120640,Nc1ccccc1Sc1cc(Cl)nnc1Cl,0,0.41293502,8445 -120641,Clc1cc2c(nn1)Nc1ccccc1S2,0,0.43365318,7811 -120643,Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12,0,0.7740482,1165 -120647,Cc1nn(C(=O)c2c(-c3ccccc3)noc2C)c(C)c1N=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.6662937,2768 -120651,Cc1ccc(Nc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)c1,0,0.43492216,7778 -120652,Clc1ccc(-c2nc(-c3cc4cc(Cl)ccc4o3)cs2)cc1,0,0.907007,88 -120660,c1ccc(Oc2c3ccccc3nc3ccccc23)cc1,1,0.72530895,1824 -120661,CC(=O)OCc1cc(-c2nc3ccccc3[nH]c2=O)nn1-c1ccc(Cl)cc1,0,0.59687513,4056 -120662,CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1,1,0.92800903,34 -120665,C=CCNc1ncnc2sc(SC)nc12,0,0.3059076,12545 -120666,CCN1CC2C3CCC(C)(O3)C2C1,0,0.30809814,12444 -120667,c1cc(CCN2CCCC2)ccn1,0,0.18689147,19524 -120668,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,0,0.26249826,14663 -120669,CCNc1nn2ccccc2c1/C=C(\C#N)C(=O)OCC,0,0.2964461,12954 -120670,COc1cc(NC(=O)SC2=NCCS2)cc(OC)c1,0,0.2980245,12885 -120671,OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1,1,0.6179931,3639 -120674,CN1CCc2ccccc2C1Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl,0,0.7535713,1411 -120677,O=C(Nc1cccc2ccccc12)c1cc2c(cc1Br)OCO2,0,0.7994326,857 -120678,O=c1[nH]c2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1cccc(Cl)c1,0,0.47493893,6754 -120693,Cc1cc(=O)oc2cc(OCCC[n+]3ccccc3)ccc12,0,0.5070731,6017 -120702,Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1,0,0.41339928,8425 -120709,C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1cccnc1,0,0.2926994,13125 -120718,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cccnc1,0,0.23108545,16544 -120720,O=C1/C(=C/c2cccnc2)SC(=S)N1Nc1ccccc1,0,0.5157031,5799 -120721,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccncc1,0,0.32372802,11750 -120724,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(-c2ccccc2)c1=S,0,0.25037768,15361 -120726,C/C(=N\Nc1nc(-c2ccccn2)nc2ccccc12)c1ccc(F)cc1,0,0.7945075,906 -120732,Cc1ccc(N(CN2C(=O)C3C4CCC(C4)C3C2=O)C(=O)c2ccco2)cc1,0,0.11247328,25236 -120733,CC(=NCC1CCCO1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.09291216,26709 -120746,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCCCC1c1cccnc1,0,0.103405945,25927 -120747,Cc1cc(Cl)c2cc3ccccc3cc2n1,0,0.6989401,2231 -120760,O=C(CN1CCCCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.8293317,556 -120768,CC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C,0,0.3487493,10743 -120775,Cc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(N=O)CC1,0,0.11463232,25072 -120781,Nc1nc(NCc2ccco2)nc(NC2CCCCC2)c1[N+](=O)[O-],0,0.38232812,9491 -120785,O=C(/C=C/c1ccco1)Nc1ccc(CN2CCOCC2)cc1,0,0.38747123,9328 -120789,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O,0,0.23941234,16028 -120794,O=C(NCCCCCc1nc2ccccc2[nH]1)c1ccccc1Cl,0,0.38519573,9403 -120799,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccncc1,0,0.08611569,27154 -120809,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1,0,0.13014656,23904 -120810,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccco1,0,0.2915121,13172 -120819,c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.60451764,3889 -120833,O=C(N=NC(=O)c1ccc2c(O)n(CC3CCCO3)c(O)c2c1)c1cccnc1,0,0.27106017,14181 -120835,COC(=O)c1ccc(NC(=S)NN2CCCCC2c2cccnc2)cc1,0,0.19094695,19224 -120840,CCn1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2Br)c(=O)c2ccc(C)nc21,0,0.6989886,2230 -120847,O=C(CN1CCCCC1)n1c2ccccc2c2ccccc21,0,0.39092422,9191 -120850,CC12CCC(C(=O)Nc3ccncc3)(CC1O)C2(C)C,0,0.14760466,22540 -120863,O=C(NN=C1CCCC1)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,1,0.8508847,373 -120865,NC(=S)N/N=C1\CC(c2ccc3c(c2)OCCO3)Oc2ccc(F)cc21,0,0.61487544,3697 -120872,CC1(C)CC(NC2C3CC4CC(C3)CC2C4)CC(C)(C)N1,0,0.37590706,9742 -120881,COCCN1CCn2c(nc3cc(Nc4nnc(C)c5ccccc45)ccc32)C1,0,0.436888,7720 -120883,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2cccnc2)n(C)c1=O,0,0.2406469,15946 -120889,COc1ccccc1N1C(=O)C=C(Sc2nc(C)cc(C)n2)C1=O,0,0.3208649,11894 -120894,Cc1ccnc(-n2c(C)cc(/C=N/NC(=O)COc3cccc4cccnc34)c2C)c1,0,0.55717635,4881 -120898,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCCC1)OCO3,0,0.24810375,15487 -120900,Brc1ccc2[nH]c3c(NCc4ccccn4)ncnc3c2c1,0,0.7150031,1995 -120902,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NCCN1CCNCC1,0,0.1674025,21010 -120904,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1C=NCCN1CCOCC1,0,0.13064872,23861 -120905,CCOC(=O)c1c(-n2cnnn2)sc2c1CCCC2,0,0.23101638,16548 -120907,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccco1,0,0.18878317,19385 -120913,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,1,0.43636298,7736 -120931,O=C(N/N=C/c1ccco1)c1ccc(OCc2ccccc2)cc1,0,0.37982678,9580 -120933,COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1,0,0.4665719,6945 -120934,CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1,0,0.30154076,12731 -120936,Cc1cc(=O)oc2cc(OCCCC[n+]3ccccc3)ccc12,0,0.53917766,5260 -120938,Cc1ccc2c(C(=O)CNc3nncs3)c(C)[nH]c2c1,0,0.3737582,9827 -120946,CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1NCc1ccccc1,0,0.8111936,735 -120963,COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1,0,0.32735044,11601 -120969,O=c1[nH]c(=S)c2ncn(-c3ccccc3)c2[nH]1,0,0.17922176,20078 -120970,C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1,0,0.23767816,16135 -120972,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccco1,0,0.10904936,25525 -120973,O=C(/C=C/c1ccccc1)OC1CN2CCC1CC2,0,0.30854696,12421 -120984,COc1ccc(-c2cc3cc(C(=O)[O-])ccn3c2C(=O)c2ccccc2)cc1,0,0.7250521,1830 -120987,O=C1C(=Nc2cccc(Cl)c2)CC(c2ccc(Cl)cc2)N1c1cccc(Cl)c1,0,0.77804303,1129 -120994,CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC,0,0.4582815,7168 -120995,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,0,0.16299345,21354 -121002,CC1=CC2=NC(=O)/C(=C/c3coc4ccc(Cl)cc4c3=O)C(=N)N2O1,0,0.6629813,2829 -121005,O=C(c1ccc(F)cc1)N1CCC(c2ccccc2)C1,0,0.17163938,20666 -121006,O=C(N/N=C/c1ccc2nccnc2c1)c1ccncc1,0,0.27132407,14165 -121007,CN(c1cccnc1)c1ncnc2[nH]ncc12,0,0.24971345,15397 -121012,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc2ccccc2c1,0,0.78445745,1046 -121013,Nc1nc(N)nc(-c2ccccc2-c2nc(N)nc(N)n2)n1,0,0.7913752,953 -121016,O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1ccccc1,1,0.89133674,145 -121017,Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccncc1,0,0.24791533,15502 -121018,O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccncc1,0,0.27077323,14198 -121021,O=C(N/N=C/c1cccc2nccnc12)c1ccncc1,0,0.3388787,11125 -121023,O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35,0,0.1504453,22300 -121027,Cn1c(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)sc1=S,0,0.72721696,1798 -121045,CC(C)c1nc2oc3c(N(C)CCO)ncnc3c2c2c1CCC2,0,0.72053075,1890 -121053,O=C(CSc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,0,0.19538815,18909 -121054,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccncc2)n(C)c1=O,0,0.15338735,22075 -121060,O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1,0,0.47624743,6717 -121064,Cn1c(=O)c([N+](=O)[O-])c(N2CCSCC2)c2ccccc21,0,0.38551283,9393 -121073,O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccco1,0,0.6705275,2690 -121075,CN(C)c1ccc(P(=O)(OC2CCCCC2)C(Nc2ccccc2)c2cccnc2)cc1,0,0.3188759,11977 -121081,COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC,1,0.8403775,460 -121086,COc1ccc(C2=NOC(CNC(=O)c3ccccc3Br)C2)c(OC)c1,0,0.5253429,5567 -121087,O=C(c1cc([N+](=O)[O-])[nH]n1)N1CCSCC1,0,0.107868426,25607 -121089,Nc1nc[nH]c(=O)c1N=Cc1ccccc1,0,0.41772416,8303 -121090,O=[N+]([O-])c1cccc(/C=C/c2nc[nH]c2[N+](=O)[O-])c1,0,0.7421924,1565 -121094,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCOCC1,0,0.23439603,16348 -121106,Cn1cnc2c(N/N=C/c3cccs3)ncnc21,0,0.5061505,6046 -121112,Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1,0,0.6544353,2953 -121114,O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc1ccccc1,1,0.6467884,3082 -121115,Cc1cc(=S)[nH]c(=S)[nH]1,0,0.20291698,18391 -121123,O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1,0,0.6286235,3421 -121127,Nc1c(Cl)ncnc1N/N=C/c1ccncc1,0,0.4473654,7447 -121128,S=c1[nH]cnc2sc(Nc3ccccc3)nc12,0,0.44362256,7553 -121130,CSc1nc(=S)c2[nH]c(=S)[nH]c2[nH]1,0,0.44188216,7601 -121141,C(CNC1C2CC3CC(C2)CC1C3)CN1CCOCC1,0,0.24454792,15700 -121142,CC12CC3CC(C)(C1)CC(Nc1nc(N4CCOCC4)nc4ccccc14)(C3)C2,0,0.3604366,10297 -121173,CC1CCN(Cc2cc(=O)oc3cc4c(cc23)CCCC4)CC1,0,0.5756902,4486 -121175,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc3c(cc2o1)CCC3,0,0.6884169,2393 -121176,O=C(/C=C/c1ccco1)Oc1cccc2cccnc12,0,0.7267135,1804 -121180,CC(c1ccccc1)n1c(-c2cccs2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.44813272,7429 -121184,CC1(C)CC(=O)C2=C(C1)OC(/N=C/N1CCCC1)=C(C#N)C2c1ccccc1,0,0.28259286,13598 -121188,C=CCn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21,0,0.7076131,2092 -121197,O=C(CSc1nc2ccccc2s1)NC1CCCC1,0,0.1929183,19077 -121199,CCCCC(CC)C1OCC(CN2CCCCC2)O1,0,0.26697075,14431 -121212,N#Cc1nc(/C=C/c2ccccc2)oc1NCCCN1CCOCC1,1,0.7667205,1245 -121216,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1,0,0.11929055,24696 -121220,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)OCc2ccco2)cc1,0,0.15205784,22196 -121222,CC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21,0,0.24867794,15452 -121242,N[C@@H](Cc1ccccc1)c1nnc(SC/C=C/c2ccccc2)o1,0,0.55680054,4890 -121261,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1cccnc1,0,0.16809484,20932 -121276,Cc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,0,0.5933395,4119 -121283,O=C1/C(=C/c2cccnc2)SC(=S)N1N1CCOCC1,0,0.50693226,6019 -121290,O=C1/C(=C/c2ccccn2)SC(=S)N1N1CCOCC1,0,0.5146218,5830 -121292,CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1,0,0.25631785,15004 -121293,O=C1/C(=C/c2ccncc2)SC(=S)N1N1CCOCC1,0,0.49447173,6318 -121298,Cc1ccc2cc(/C=N/NC(=O)[C@@H]3CCCN3)c(Cl)nc2c1,0,0.6277645,3442 -121317,O=C(O)C(Cc1cn[nH]n1)=NO,0,0.12576751,24217 -121324,COc1ccc(OC)c(NC(=O)c2cc3oc4ccccc4c3cc2O)c1,0,0.79682827,885 -121332,O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1,1,0.7798902,1098 -121338,O=C1/C(=C/c2ccco2)SC(=S)N1CC1CCCO1,0,0.35655308,10463 -121340,OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21,0,0.5925706,4136 -121342,CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)Nc1ccccc1,0,0.26952985,14275 -121353,O=C(CN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.27708343,13884 -121357,CCc1ccc(OP(C)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.48291555,6565 -121358,COc1ccc(C2CC(=O)C=C(NCc3ccc4c(c3)OCO4)C2)cc1,0,0.54750174,5072 -121360,O=C1/C(=C/c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1,0,0.40734252,8644 -121367,O=c1cccccc1NN=C1CCCCC1,0,0.25117218,15318 -121378,CCn1c(O)c(C=NCc2ccccc2)sc1=S,0,0.62796044,3431 -121380,CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCCCC2)C1c1ccccc1,0,0.18263088,19830 -121381,CC(C(=O)NCC1CCCO1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,0,0.06954247,28101 -121387,c1ccc(-c2ccc3c(c2)NC(C2Nc4cc(-c5ccccc5)ccc4O2)O3)cc1,0,0.8033316,808 -121392,Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1,0,0.54049563,5231 -121394,O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1,0,0.34080946,11040 -121396,O=C(Nc1csnn1)c1csnn1,0,0.23779905,16126 -121397,COC(=O)c1cc(C)[nH]c2c(C)cc3nc4ccccc4c3c12,1,0.7906848,962 -121406,COC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.37409514,9813 -121411,O=C1N(c2nncs2)CCN1[N+](=O)[O-],0,0.15476798,21984 -121412,COc1ccc(CCNc2c([N+](=O)[O-])ncn2C)cc1OC,0,0.36620125,10084 -121415,Cc1ccc2c(c1)C(c1ccccc1)C(=O)O2,0,0.36599255,10092 -121417,Cn1c(O)c(C=Nc2ccccc2-c2ccccc2)c(=O)n(C)c1=O,0,0.5705724,4592 -121420,Cc1ccsc1/C=N/N1CCN(c2ccccn2)CC1,0,0.19051439,19259 -121427,COc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1OC,1,0.50092334,6172 -121436,COc1ccc(CN2CCOCCOCCOCCOCC2)cc1,0,0.2529018,15207 -121440,CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)NC1CCCCC1,0,0.2420342,15860 -121443,S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCC1,0,0.07136301,28016 -121449,C/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1ccco1,0,0.26272702,14649 -121453,O=C(Nc1cccc2ccccc12)N1N=CCC1c1ccccc1,0,0.22431453,16966 -121460,Clc1ccccc1CN1CCN(/N=C/C=C/c2ccco2)CC1,0,0.3945653,9057 -121463,Nc1ccc2c(c1)N=[N+]([O-])c1cc(N)ccc1C2,0,0.60201997,3955 -121465,O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1,0,0.6639114,2808 -121469,O=C(Nc1nccs1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2,0,0.30255523,12681 -121476,CC(=O)C1=C(C)N2CCN=C2S1,0,0.20473926,18282 -121487,CCN1C(=O)[C@@H]2C(C(=O)c3cnccn3)=NN[C@@H]2C1=O,0,0.08792151,27026 -121491,CC1CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cccc1c32,0,0.35025188,10687 -121496,O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)OC1CCN2Cc3ccccc3N=C12,1,0.5372021,5305 -121500,CCN(CC)C1=C(Cl)C(=O)C(Cl)C12OCCO2,0,0.35000536,10694 -121507,O=C(CCCCC(=O)N1CCOCCOCCOCC1)OCc1ccccc1,0,0.036145955,29125 -121508,O=C(c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1)N1CCOCC1,0,0.057333402,28616 -121510,NC(=NC(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.28037107,13715 -121535,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CC1CCCO1,0,0.10256411,25988 -121536,O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.32899922,11522 -121538,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1ccncc1,0,0.37550846,9757 -121558,Cc1cc(N/N=C/c2ccc3c(c2)OCO3)nc2ccccc12,1,0.76349056,1279 -121562,Cc1ccc(C)n1-c1cccc(C(=O)Nc2ccccc2)c1,0,0.3758974,9743 -121579,CCOC(=O)C1=NNC2C(=O)N(Cc3ccccc3)C(=O)C12,0,0.14517817,22743 -121594,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCC(Cc4ccccc4)CC3)c12,0,0.43870908,7677 -121607,CCOC(=O)N1CCN(C(=O)C(=O)N/N=C/c2ccc(OC)cc2OC)CC1,0,0.22009471,17221 -121619,O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21,0,0.7788437,1118 -121644,COc1ccc(CNC(=O)CSc2cccc3cccnc23)cc1,0,0.42657048,8039 -121645,CC(/C=C/C=C/c1ccccc1)=N/NC(=O)C(O)c1ccccc1,0,0.53144777,5431 -121647,C(=N/N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12,0,0.40979654,8539 -121652,Cn1c(O)c(C(=Nc2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O,0,0.42800096,8003 -121654,C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1,0,0.697797,2251 -121656,CC(C)(C)c1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)cc1,0,0.83531207,493 -121668,O=C(CCCCCCCCCCC(=O)NCc1cccnc1)NCc1cccnc1,0,0.30514377,12581 -121669,Cc1cc(C)[n+]2[nH]c(N)c(N=Nc3ccccc3)c2n1,0,0.46033645,7101 -121670,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.1685711,20902 -121683,O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Br,0,0.22932942,16658 -121701,Cc1cc(=O)c2cc(Br)ccc2n1CC(=O)NCc1ccccc1,0,0.43754092,7702 -121704,COc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC,0,0.3582284,10388 -121724,S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCCOCC1,0,0.07136301,28017 -121726,c1ccc(-c2nn[nH]n2)nc1,0,0.11219144,25266 -121739,CC1CCN(CCC(=O)Nc2nccs2)CC1,0,0.33038187,11471 -121742,S=C(NCCN1CCOCC1)NC1CCCCC1,0,0.2231747,17031 -121743,Cn1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)c2ccccc21,0,0.5089064,5975 -121753,O=C(NN1C(=O)C2CCCCC2C1=O)c1ccco1,0,0.09101421,26821 -121755,CC1CC(C)(C)OC(C[N+]2(C)CCCCC2)O1,0,0.21727863,17408 -121765,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCC1,0,0.1977014,18752 -121766,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CCN(Cc2ccccc2)CC1,0,0.41167024,8490 -121767,Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1,0,0.41577932,8353 -121775,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.36151516,10251 -121785,O=C(CN1CCCC1)OCCCC1CCCCC1,0,0.26608407,14477 -121794,O=C(CN1CCCC1)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.16290037,21365 -121804,Cc1cc(C)n(C2CCCCC2OC(=O)CCc2ccccc2)n1,0,0.19582677,18881 -121805,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(CCO)CC1)OCO3,0,0.2707501,14202 -121807,COc1ccc(CN2CCOCCOCCN(Cc3ccc(OC)cc3)CCOCCOCC2)cc1,0,0.60203224,3953 -121808,COc1ccc(CN2CCOCCOCCOCCOCCOCC2)cc1,0,0.2529018,15208 -121809,O=C(NCCC(=O)N1CCOCCOCCOCCOCC1)OCc1ccccc1,0,0.04452881,28977 -121820,C=CCC1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC,0,0.2810345,13687 -121823,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1,0,0.252703,15216 -121827,c1coc(C2OCC3(CO2)COC(c2ccco2)OC3)c1,0,0.28149155,13670 -121830,CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1,1,0.87138546,243 -121838,Cc1nc(C)c(/C(O)=C\c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1,0,0.3285502,11548 -121844,O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.69060534,2351 -121850,C=CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.2736747,14049 -121862,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1,1,0.7881099,990 -121864,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCc3ccccc32)cc1OC,0,0.25395292,15133 -121866,c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3ccccc23)cc1,1,0.81155807,730 -121879,O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O,0,0.38353756,9453 -121886,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCN(C)CC1,0,0.20462164,18291 -121887,CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1,0,0.5982267,4033 -121897,Cn1c(=O)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n(C)c1=O,0,0.079370245,27580 -121902,O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1,0,0.5598341,4821 -121908,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,0,0.6233022,3538 -121911,COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3cc2O)cc1,0,0.87541133,218 -121915,Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1,0,0.9236382,38 -121924,Nc1[nH]nc2nc(-c3ccccc3)[nH]c(=O)c12,0,0.34331352,10944 -121926,Cn1c2c(c(=O)n(C)c1=O)NC1(N2)C(=O)Nc2ccccc21,0,0.37544048,9761 -121937,CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCN(C)CC2)C1c1ccccc1,0,0.2758902,13945 -121945,O=C(Nc1cccc(Cl)c1)c1cc(N=Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O,0,0.7795195,1105 -121947,NS(=O)(=O)c1ccc(N=Nc2ccc(=O)[nH]c2O)cc1,0,0.26794574,14364 -121948,CCOC(=O)c1sc(NC(=O)CSC(=S)N2CCN(C)CC2)nc1C,0,0.2458882,15615 -121955,O=C1Nc2ccccc2C1=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.42611235,8047 -121958,COc1ccc(NC(=O)CN2CCN(C(=S)NC3CCCC3)CC2)cc1,0,0.16081843,21525 -121964,O=c1nccc(Nc2ccccc2)[nH]1,0,0.24533212,15658 -121969,O=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F,0,0.6203197,3590 -121970,Cc1ccc(N=Nc2ccc(C)cc2NC(=O)Nc2ccccc2F)cc1,0,0.74440444,1533 -121975,CC(=O)Nc1nc(C)c(CCCOc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1,0,0.2091472,17947 -121979,O=c1[nH]c(SCc2ccccc2[N+](=O)[O-])nc2nc[nH]c12,0,0.34599832,10842 -121988,Cc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.2212906,17149 -121989,O=C(N[C@H]1CC1c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.23425198,16355 -121991,O=S(=O)(CCc1ccncc1)Cc1ccc2c3c(cccc13)CC2,0,0.27667168,13908 -122000,Oc1cc(Br)ccc1C=Nc1ccc(N2CCCCC2)cc1,0,0.64356744,3146 -122006,S=c1[nH]c2ccccc2n2cccc12,0,0.36367482,10163 -122009,Cc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCN1CCCCC1,0,0.38577604,9382 -122029,O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O,0,0.7514604,1434 -122032,O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1,0,0.36036685,10298 -122039,N#CCN1CCC2(O)CCCCC2C1c1ccc2c(c1)OCO2,0,0.102593966,25982 -122040,CCCCCCn1c(O)c(C=Nc2ccccc2N2CCOCC2)c(=O)[nH]c1=S,0,0.33944678,11103 -122048,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc(C(=O)O)cc2)cc1,1,0.64626104,3090 -122049,COc1nc(C)ccc1-c1noc(-c2cccs2)n1,0,0.4224047,8148 -122060,O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.1147939,25061 -122062,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1,0,0.70478797,2146 -122067,O=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)CCCC2=O,0,0.05815883,28587 -122068,Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc2c(c1)OCO2,0,0.43047917,7915 -122069,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccco1,0,0.28188542,13646 -122074,COc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1,0,0.57669765,4452 -122078,CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O,0,0.3949606,9042 -122082,Cc1[nH]c2ccccc2c1C(O)CN1CCC2(CC1)OCCO2,0,0.19162582,19177 -122094,Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O,0,0.7969733,884 -122095,COc1ccc2c(n1)Sc1nc3ccccc3nc1N2,1,0.67357767,2638 -122097,O=C(N/N=C/c1cccnc1)c1cccc(N2CCCC2=O)c1,0,0.26006207,14797 -122104,CCn1c(O)c(/C=N/N=C2CCCCC2)c2cc(C3=NNC(=O)CC3)ccc21,0,0.6478522,3062 -122113,O=c1[nH]c(SCCN2CCOCC2)nc(O)c1-c1ccccc1,0,0.2821625,13623 -122120,Nc1nc(NCCN2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.32775834,11583 -122122,Nc1nc(NCc2ccco2)nc(NCCO)c1[N+](=O)[O-],0,0.37652,9709 -122123,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.48545635,6505 -122132,CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O,0,0.30612087,12538 -122149,COc1ccc(CCNC(=O)C(=O)NCC2CCNCC2)cc1OC,0,0.094368815,26603 -122154,O=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1,0,0.14129683,23069 -122155,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2snc(SCc3ccccc3)n12,0,0.78008616,1094 -122163,COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cc4ccccc4nc3Cl)C2)cc1,0,0.8242798,610 -122167,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1,0,0.3068602,12501 -122170,CCOC(=O)CN1NC2(CCCCCC2)NC1=S,0,0.21381803,17634 -122176,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCCN1CCOCC1,0,0.056818053,28630 -122180,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)CC(C)O1,0,0.48851946,6440 -122193,O=C(CCn1cnc2ccccc21)N/N=C/C=C/c1ccccc1,0,0.39707494,8967 -122196,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)Cc1ccc(Cl)cc1,0,0.23325408,16411 -122203,O=C(N/N=C/c1ccco1)c1cc(C2CC2)[nH]n1,0,0.16638708,21096 -122211,c1ccc2oc(NC3=NCN(C4CCCCC4)CN3)nc2c1,0,0.10672244,25687 -122221,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,0,0.6724198,2662 -122228,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)c1ccccc1,0,0.40711164,8651 -122240,NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3,0,0.672457,2661 -122251,O=C(O)C1CC(c2ccccc2)=Nc2ccccc2S1,0,0.5199275,5685 -122256,CC(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.15079328,22276 -122287,O=c1[nH][nH]c2c(N=Cc3ccccc3O)ccc(F)c12,0,0.6270996,3457 -122288,Cc1ccc(S(=O)(=O)NC(=O)Nc2nccs2)cc1,0,0.21628508,17477 -122292,Cc1cccc(Nc2sc(C(=O)c3cc4cc(Cl)ccc4o3)c(N)c2C#N)c1,0,0.934034,22 -122293,CN(C)c1ccc(P(=O)(OC2CCCCC2)C(O)c2ccccn2)cc1,0,0.26778746,14375 -122300,CC(C)(C)n1nc(C2CC2)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.5003572,6186 -122307,Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2,0,0.8719549,239 -122309,COc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.17915171,20085 -122312,O=S(=O)(c1cccs1)N1CN(C2CCCCC2)c2nc3ccccc3nc21,0,0.4312536,7890 -122317,Cc1nc([N+](=O)[O-])cn1-c1nc2ccccn2c1[N+](=O)[O-],0,0.3659741,10093 -122318,Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1,1,0.90154827,99 -122330,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12,0,0.7657123,1257 -122334,CCCn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.10187326,26053 -122335,O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12,1,0.3177858,12025 -122336,Cc1ccc(NC(=O)Nc2cccnc2)cc1NC(=O)Nc1cccnc1,0,0.22385484,16993 -122357,NC(=O)NN=C1C2CCCC1C(c1ccccc1)NC2c1ccccc1,0,0.2858852,13436 -122359,CC1c2ccccc2N(NC(=O)Cc2ccccc2)C1C,0,0.31612036,12110 -122362,Cc1ccc(/C(O)=C/C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.3015606,12730 -122370,Cc1cc(=O)oc(C)c1C(=O)NNC(=O)C1(C)CC1Br,0,0.13614403,23463 -122377,CCN1C(=O)/C(=C/C=C2\N(CC)c3cc(S(=O)(=O)N(C)C)ccc3N2c2ccccc2)SC1=S,0,0.69738775,2259 -122390,CC1(C)C(CC2OCC(CN3CCCCC3)O2)[C@H]2CC[C@@H]1C2,0,0.14968266,22359 -122391,Cn1c(-c2ccc3ccccc3n2)[n+](C)c2ccccc21,0,0.71278864,2035 -122396,Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)c(Cl)c2)N3)no1,0,0.15780315,21743 -122398,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2ccccc2)CC1,0,0.1368436,23411 -122400,COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C,0,0.07016961,28064 -122406,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.06350167,28379 -122407,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1,0,0.14391667,22848 -122408,CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1,0,0.28519627,13474 -122411,O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.058906168,28560 -122413,COCCNC(=O)C(c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.13245411,23740 -122416,COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(C3CCCC3)CC2)cc1OC,0,0.09063186,26850 -122424,COc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.5280412,5503 -122429,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.37603956,9737 -122430,CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)CC1,0,0.20058812,18560 -122432,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1,0,0.05543341,28682 -122443,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.122630656,24485 -122445,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.18208943,19870 -122448,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C,1,0.5019611,6141 -122449,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1,0,0.21241018,17730 -122455,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1751692,20377 -122458,COc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1,0,0.37255713,9873 -122459,c1cncc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.08741339,27061 -122460,O=C(Nc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1)c1ccccn1,0,0.26617125,14471 -122464,COCCNC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,0,0.083126254,27338 -122466,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.050399896,28847 -122467,COc1cc(C(c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC,0,0.18325393,19790 -122469,Cc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1,0,0.6607025,2857 -122473,COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,0,0.105236106,25792 -122476,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1)NCC1CCCO1,0,0.10263256,25980 -122482,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.061905988,28442 -122493,O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1,0,0.38996148,9226 -122494,Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.1699097,20797 -122495,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C)c1C,0,0.29357627,13082 -122503,CCOc1ccccc1NC(=O)NC1CC2CCCC(C1)N2Cc1nnnn1CCc1ccccc1,0,0.11594429,24980 -122504,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1,0,0.69261503,2323 -122513,CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)o1,0,0.25828594,14885 -122515,O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12578326,24216 -122525,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21,0,0.27553296,13961 -122529,COc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC,0,0.57523614,4491 -122533,Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1,0,0.22230367,17081 -122534,Cc1ccc(C(C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)o1,0,0.1259663,24204 -122540,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1ccccn1,0,0.068053424,28172 -122542,CC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C,0,0.17135327,20688 -122555,COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccoc2C)c1,0,0.095613606,26519 -122558,O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1,0,0.15804921,21721 -122568,Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1,0,0.14194565,23027 -122572,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1,0,0.08048682,27514 -122576,Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21,0,0.3320529,11386 -122577,COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1,0,0.24589255,15613 -122584,Cc1ccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1,0,0.18333985,19781 -122597,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccnc2)no1,0,0.034556028,29149 -122604,COc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC,0,0.24231729,15841 -122606,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1,0,0.49474847,6310 -122610,COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.06782551,28186 -122623,COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1,0,0.109083414,25521 -122629,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1ccc(N2CCCC2)nc1,0,0.13535374,23527 -122630,COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1,0,0.2887535,13305 -122631,NC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.20124611,18506 -122636,Cc1cc(NC(=O)CSc2nc(CCC3CCCC3)nc3ccccc23)no1,0,0.30478787,12593 -122637,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1,0,0.058844313,28565 -122639,CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.47764495,6687 -122643,COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1,0,0.28182873,13652 -122645,COC(=O)c1ccccc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.12987097,23927 -122647,CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1,0,0.20798658,18031 -122648,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.17940277,20073 -122652,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13477707,23571 -122653,O=C1N(CCCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,0,0.30474937,12596 -122655,COC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)N2CCCCC2)c1C,0,0.26061013,14760 -122661,O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.099160165,26253 -122662,O=C(CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12)OC1CCCCC1,0,0.099560335,26224 -122665,COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1,0,0.35694546,10442 -122666,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1,0,0.35344434,10555 -122667,Cc1ccc(C)c(N2CCN(C(c3ccncc3)c3nnnn3Cc3ccccc3)CC2)c1,0,0.21252383,17722 -122671,COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1,0,0.2595659,14826 -122675,CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.17989461,20043 -122678,O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21,0,0.06063444,28502 -122682,COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCC3)c(=O)[nH]c2cc1OC,0,0.0895142,26931 -122686,COc1ccc(OC)c(C(c2nnnn2CCc2ccccc2)N2CCC(C(N)=O)CC2)c1,0,0.14495489,22765 -122702,O=C(NCC(=O)N(CCc1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.042375077,29026 -122707,Cc1cc(NC(=O)CCC(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.08712311,27081 -122708,Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12,0,0.24765232,15519 -122711,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.40779963,8625 -122714,COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1,0,0.08023581,27535 -122717,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.07935993,27581 -122726,O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1,0,0.10768635,25620 -122727,Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2CC2CCCO2)c(C)c1,0,0.059720643,28528 -122734,COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1,0,0.28210533,13627 -122735,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.086680695,27115 -122740,COc1ccc(N2CCN(C(=O)CSc3nnc(COc4cccc5cccnc45)o3)CC2)cc1,0,0.36663446,10070 -122745,Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2,0,0.18236588,19852 -122756,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.14717622,22583 -122757,COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1,1,0.5141728,5847 -122758,Cc1sc(NC(=O)CSc2nc(N)n(CC(=O)c3ccccc3)n2)c(C#N)c1C,0,0.19722055,18791 -122761,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cnc4ccccc4c3)n2)o1,0,0.1744044,20451 -122767,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1,0,0.09906696,26261 -122771,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1,0,0.43571535,7758 -122772,O=C1C2C3C=CC(C3)C2C(=O)N1CN(Cc1ccccc1)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.26114902,14728 -122780,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22719912,16809 -122787,Cc1ccc(S(=O)(=O)Nc2cc(NC(=O)CN3CCOCC3)ccc2Cl)cc1,0,0.2571115,14955 -122791,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.4071299,8649 -122794,O=C(CN1CCOCCOCCN(CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1,0,0.20724374,18089 -122796,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2cccc(OC)c2)CC1,0,0.4362792,7739 -122797,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.39021036,9218 -122801,O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(=O)N2CCOCC2)CC1,0,0.05314837,28765 -122803,Cc1ccc(Cl)cc1N1CCN(C(c2cccnc2)c2nnnn2C2CCCCC2)CC1,0,0.37122834,9916 -122804,Cc1cc(NC(=O)C2C3C(=O)N(CCC(C)C)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.11543461,25012 -122805,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1,0,0.09598926,26486 -122815,CC(C)(CN=C1NS(=O)(=O)c2ccccc21)CNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.16950043,20829 -122819,O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21,0,0.47791648,6678 -122821,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1,0,0.08888541,26971 -122822,CC(C)CCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2,0,0.2462028,15597 -122829,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1,0,0.3154361,12144 -122832,O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccccc2)CC1,0,0.09459242,26583 -122839,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.15683274,21824 -122840,O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.1942322,18985 -122841,O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)NCC1CCCO1,0,0.07888172,27608 -122843,O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,1,0.033940658,29153 -122846,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC,0,0.41948628,8243 -122847,CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.19612025,18855 -122849,Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1,0,0.7195587,1908 -122853,O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1,0,0.12458904,24316 -122855,COc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC,0,0.73732084,1633 -122858,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,0,0.07427729,27858 -122859,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0,0.095810264,26498 -122860,Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1,0,0.6722805,2665 -122863,COc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC,0,0.2967746,12935 -122864,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCc1ccccc1,0,0.44914368,7402 -122872,CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.23706989,16174 -122882,COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1,0,0.6136901,3724 -122885,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccccc4)s3)CC2)cc1,0,0.2309251,16553 -122887,Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)S(=O)(=O)c1ccccc1)c1nnnn12,0,0.4881366,6452 -122892,COc1ccc(OC)c(C(c2nnnn2CC2CCCO2)N2CCN(C3CCCC3)CC2)c1,0,0.13185854,23777 -122894,O=C(NCc1cccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,1,0.284397,13504 -122895,O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1,0,0.11399701,25122 -122897,Fc1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCCC3)CC2)cc1,0,0.12958309,23952 -122905,Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C,0,0.11781459,24814 -122922,CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1,0,0.310541,12350 -122930,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.25928792,14839 -122936,O=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0,0.13522318,23536 -122942,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4O)n3C)CC2)cc1,0,0.2893159,13279 -122957,Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C,0,0.4139956,8406 -122959,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1,0,0.15684332,21822 -122966,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)c(=O)[nH]c2c1,0,0.18717223,19503 -122972,Cn1c(SCCN2CCCCC2)nnc1-c1ccccc1Br,0,0.19040328,19271 -122973,COc1cc(NC(=O)Nc2ccccc2OC)c(OC)cc1NC(=O)CN1CCCCC1,0,0.2489923,15429 -122975,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.25378254,15144 -122976,O=C(NC1CCCCC1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.15823339,21703 -122978,CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1,0,0.43031222,7920 -122982,CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1,0,0.21278457,17705 -122985,COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1,0,0.49219793,6361 -122987,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1,0,0.4324107,7853 -122989,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1,0,0.16218174,21421 -122990,COc1cc2[nH]c(=O)c(C(=O)NCCCN3CCCCC3)c(O)c2cc1OC,0,0.27433953,14019 -122991,CCOc1cc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1,0,0.42936864,7949 -122996,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1,0,0.19098945,19218 -122997,O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1,0,0.16445252,21253 -122998,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)CC1,0,0.19704351,18801 -123000,Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.29256728,13131 -123001,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.04322661,29008 -123002,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCOCC1,0,0.12100747,24586 -123006,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1,0,0.14585564,22687 -123011,CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21,0,0.22753395,16779 -123022,CC(C)CCNC(=O)CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.027588915,29213 -123026,Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O,0,0.092080265,26753 -123032,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNCC2CCCO2)cc1,0,0.10896696,25536 -123042,O=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.12428596,24337 -123043,Cc1cccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C)c1C,0,0.10577533,25750 -123045,c1ccc(Cn2c(SCCN3CCOCC3)nnc2-c2cccnc2)cc1,0,0.12657553,24164 -123048,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C,0,0.23742245,16153 -123052,Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1,0,0.22758563,16775 -123058,Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1,0,0.21485277,17569 -123061,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cnc4ccccc4c3)n2)o1,0,0.18699361,19514 -123071,Cc1cc(NS(=O)(=O)Cc2ccccc2)cc(C)c1OCC(=O)N1CCOCC1,0,0.09567983,26514 -123072,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.27157304,14149 -123077,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1,0,0.49083388,6386 -123078,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)C1CCCCC1)C(F)(F)F,0,0.15584622,21911 -123080,O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2NC(c2cccs2)CC3C(F)(F)F)CC1,0,0.087195925,27074 -123082,CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.1571109,21803 -123083,O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.18637404,19564 -123084,Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1,0,0.13853705,23281 -123089,Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C,0,0.5708822,4585 -123090,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11868193,24744 -123094,COc1ccc(CC(=O)NC2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1OC,0,0.109292984,25498 -123095,N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.36542666,10106 -123097,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1,0,0.32340798,11767 -123099,O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,0,0.15249106,22157 -123100,CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N,0,0.3884335,9284 -123101,COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O,0,0.11115935,25353 -123111,O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1,0,0.2841484,13515 -123114,O=C(CN1CCOCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2,0,0.5071907,6016 -123118,CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1,1,0.2614162,14719 -123119,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2,0,0.17982945,20047 -123123,Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.37164205,9898 -123135,CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1,0,0.19712196,18796 -123144,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.13913618,23228 -123148,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.0946427,26580 -123156,Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)CC2CCCO2)cc1,0,0.28430173,13510 -123159,CC(C)(C)NC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc2c(c1)OCCO2,0,0.27070683,14203 -123163,OCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12,0,0.6530347,2975 -123165,COc1ccc(NC(=O)C2CCCCN2CC(=O)OCc2ccccc2)cc1OC,0,0.1165482,24929 -123167,COc1ccc(C(=O)Nn2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1,0,0.097107425,26403 -123168,CCCCC(C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N,0,0.14236754,22994 -123171,Cc1oc(C)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.5733468,4527 -123173,COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC,0,0.3639747,10152 -123176,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1,0,0.16991322,20796 -123180,Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.24796648,15498 -123183,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13885191,23250 -123186,O=C(c1ccco1)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,0,0.7971467,881 -123187,O=C(NCCCN1CCN(CCCNC(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2,0,0.3969866,8973 -123188,O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1,0,0.25053307,15351 -123189,CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccccc4)n32)CO1,0,0.27315977,14081 -123192,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2C1c1cccc(OC)c1OC,0,0.41051266,8519 -123201,CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.22565983,16892 -123205,Cc1nn(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c(=O)c2ccccc12,0,0.06365679,28371 -123206,CC(=O)N(C)c1ccc(OCC(O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24915256,15423 -123209,CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O,0,0.35832244,10384 -123210,CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.11726601,24869 -123211,CCOCCN1CCN(c2c(C)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1,0,0.7205255,1891 -123216,Cc1c(NC(=O)c2cnn3c2NC(c2ccco2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.06478635,28326 -123217,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1,0,0.32691982,11609 -123220,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O,0,0.6035481,3916 -123226,COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1ccc2c(c1)OCO2,0,0.19233541,19116 -123230,CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.19171286,19166 -123233,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1,0,0.70391375,2158 -123234,COC(=O)C1C(O)=C(C=NCC(C)N=CC2=C(O)C(C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C,0,0.5103639,5929 -123238,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.1123575,25244 -123244,Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.08255273,27367 -123250,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.08313846,27337 -123251,COc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1,0,0.19348387,19039 -123252,O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.69795454,2248 -123256,CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1)S(=O)(=O)c1cccs1,0,0.2732427,14078 -123257,O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.24005446,15979 -123259,CN(c1ccccc1)C(c1ccc(F)cc1)c1nnnn1CC1CCCO1,0,0.16040741,21547 -123266,CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1,0,0.57404184,4512 -123271,CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1,0,0.2735692,14055 -123276,CC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4ccccc4nc31)C2(C)C,0,0.35989165,10314 -123279,Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br,0,0.4400005,7642 -123281,Cc1nn(C)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1,0,0.63688916,3253 -123283,Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(=O)n(-c2ccccc2)n1C,0,0.25817353,14892 -123286,Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1,0,0.15356736,22057 -123287,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc4c3OCCO4)C2)cc1,0,0.17344998,20528 -123292,CNC(=O)C1C2C=CC3(O2)C1C(=O)N(C1CC1)C3C(=O)NCc1ccc(OC)cc1,0,0.10425963,25862 -123294,Clc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(Cc2ccco2)CC1,0,0.2946358,13030 -123295,O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26829726,14347 -123299,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1,0,0.14368273,22871 -123300,Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)c(=O)c2ccccc12,0,0.29525745,13005 -123301,Cc1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14557962,22708 -123304,CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.06621934,28257 -123305,COc1ccccc1N1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1,0,0.2829293,13580 -123311,Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.1874363,19482 -123312,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.033040863,29168 -123316,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC3CCCO3)o2)cc1OC,0,0.27967674,13744 -123323,Cc1ccc(OCC(=O)NCCN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1,0,0.07666181,27728 -123329,O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.3307934,11443 -123330,Cc1nn(-c2ccccc2)c2sc(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccco3)cc12,1,0.28306624,13569 -123333,O=C(c1cnn2c1NC(c1ccco1)CC2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1,1,0.3566596,10455 -123338,COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,0,0.3609204,10276 -123339,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.1903743,19273 -123343,COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1,0,0.8586124,313 -123348,O=C1CC(N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1,0,0.27231002,14118 -123351,O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1,0,0.72273767,1863 -123352,c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1,0,0.63653624,3262 -123356,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.6076632,3825 -123364,O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1,0,0.17079143,20733 -123365,O=C1CC(N2CCCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1,0,0.24072485,15938 -123368,CCOC(=O)c1cccc(N2C(=O)C3C(C(=O)NC4CC4)C4(C)C=CC3(O4)C2C(=O)NC(C)(C)C)c1,0,0.15304811,22100 -123370,O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1,0,0.12187386,24528 -123375,Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,0,0.2101489,17872 -123376,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)N1CCc2ccccc2C1,0,0.18254697,19837 -123377,O=C(c1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1,0,0.10115494,26104 -123378,O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1,1,0.10133741,26090 -123389,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1,0,0.38807815,9300 -123390,O=C(NCCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1,0,0.078774065,27618 -123397,Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)ccc1-n1cnnn1,0,0.3117928,12303 -123398,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1,0,0.11209142,25271 -123404,COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC,0,0.36173952,10240 -123405,COCCN(Cc1cc2cc3c(cc2n2nnnc12)OCO3)C(=O)c1ccccc1F,0,0.4422226,7590 -123406,O=C(Nc1ccc(F)cc1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,1,0.42046267,8209 -123408,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC,0,0.40473136,8716 -123410,Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1,0,0.6793636,2544 -123415,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccco1,0,0.09597958,26487 -123416,CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccnc1,0,0.19045915,19267 -123417,COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1,0,0.17945032,20071 -123418,CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CC3CCCO3)sc2c1,0,0.25647423,14995 -123420,COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1,0,0.22295749,17043 -123422,Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1,0,0.10676717,25685 -123425,O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,0,0.09630829,26465 -123430,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1,0,0.17880227,20113 -123432,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N,0,0.12486719,24289 -123435,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.15481909,21980 -123436,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1,0,0.31794137,12016 -123439,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC,0,0.21262148,17716 -123440,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.37790594,9651 -123442,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1,0,0.51806754,5738 -123443,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1,0,0.63553745,3277 -123444,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12,0,0.25177777,15272 -123447,CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1,0,0.24918815,15419 -123449,Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,0,0.6585147,2893 -123450,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O,0,0.2191026,17291 -123453,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,0,0.3575367,10418 -123454,CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c2c1c(=O)n(C)c(=O)n2C,0,0.16048892,21544 -123457,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1,0,0.2423707,15834 -123458,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15874292,21671 -123460,C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1sc(N)nc1C,0,0.33188662,11393 -123462,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.4354554,7761 -123463,COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC,0,0.36539322,10110 -123466,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1OC,0,0.0757436,27783 -123467,O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.4163506,8340 -123472,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4492836,7395 -123473,CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.16780429,20959 -123474,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.4514695,7333 -123475,CN(Cc1nnc(SCC(=O)NCCc2ccccc2)n1C)S(=O)(=O)c1ccccc1,0,0.06655242,28248 -123493,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1,0,0.26110938,14732 -123495,CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1C,0,0.23952152,16020 -123506,O=C(C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.058775622,28571 -123507,CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O,0,0.15890826,21660 -123510,N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.28555092,13452 -123511,CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)ccc1c23,0,0.48440504,6524 -123512,Cc1cccc(Cc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1,0,0.28759158,13365 -123515,Cn1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21,0,0.5492593,5037 -123517,O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2121052,17751 -123519,CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C,0,0.3048248,12592 -123527,O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)n1)N1CCN(c2ccccc2F)CC1,0,0.37398508,9818 -123532,Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.5898923,4189 -123533,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1,0,0.49018794,6396 -123536,CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1,0,0.38696632,9344 -123538,CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2,0,0.22426608,16970 -123539,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1,1,0.14328972,22913 -123541,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1,0,0.4077982,8626 -123543,Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C,0,0.25794122,14905 -123545,COc1cc(-c2nnc(COc3ccc4cc(Br)ccc4c3)o2)cc(OC)c1OC,0,0.72365135,1851 -123549,CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1,0,0.6772232,2581 -123552,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.111276545,25339 -123554,O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2ccccc2)o1)c1ccccc1,0,0.26390785,14581 -123555,O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCOCC1)N1CCOCC1,0,0.09033286,26869 -123557,CCCc1cc(=O)[nH]c(/N=C(/NC(=O)C(C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1,0,0.24782352,15509 -123559,COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC,0,0.6253003,3504 -123560,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC1CCCC1)C2c1ccc(N(C)C)cc1,0,0.39632148,8992 -123561,COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.3890841,9262 -123565,O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1,0,0.5190262,5708 -123566,Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C,0,0.14296944,22942 -123570,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,1,0.83910143,467 -123574,CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2,0,0.3224088,11817 -123577,Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12,0,0.79564726,898 -123579,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2,0,0.73044163,1760 -123583,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.14366215,22875 -123585,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.15404627,22027 -123588,CN1CCN(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1,1,0.24523094,15663 -123589,O=S(=O)(NCCC1=CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.082165256,27394 -123592,O=C(Nc1ccccc1)c1ccccc1OCC(O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.2775192,13857 -123597,CCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21,0,0.2354394,16282 -123606,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1,0,0.22808285,16741 -123607,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1,0,0.15850963,21685 -123610,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.03843142,29097 -123611,CCCC(C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N,0,0.120199956,24630 -123614,Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCC(C)C4)no1,0,0.48975763,6409 -123617,COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.6273672,3451 -123622,O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.2069925,18114 -123624,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.38868824,9276 -123626,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1,0,0.30522427,12575 -123627,COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,0,0.4751734,6744 -123633,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,0,0.6716135,2674 -123635,COc1cc(OC)c(S(=O)(=O)NCc2ccco2)cc1S(=O)(=O)NCc1ccco1,0,0.37747332,9674 -123640,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccccc1,0,0.25410515,15123 -123642,O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1ccccc1Cl)c1ccco1,0,0.6871486,2423 -123648,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)cc2)c1C,0,0.39143476,9166 -123656,COc1ccc(CCNC(=O)CSc2nnc(Cc3csc(N)n3)n2C)cc1OC,0,0.058519922,28579 -123658,O=C(CN1C(=O)c2ccccc2C1=O)NCC1COc2ccccc2O1,0,0.08469522,27243 -123659,CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C,0,0.14621796,22657 -123662,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc1c23,0,0.24327657,15769 -123664,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCN1CCOCC1,0,0.32778624,11582 -123665,CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1,0,0.83585465,487 -123666,N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.4191376,8257 -123667,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,0,0.29495594,13018 -123675,COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2,0,0.3437609,10924 -123682,CCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1,0,0.14552565,22714 -123683,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1,0,0.10089979,26127 -123684,O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1,0,0.086840905,27104 -123695,COc1cc2nc(C3CCC3)n(NC(=O)C(OC(C)=O)c3ccccc3)c(=O)c2cc1OC,0,0.25237677,15243 -123700,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NCc1ccco1,0,0.1580443,21722 -123702,COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.06839349,28148 -123704,CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1,0,0.7925475,939 -123705,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccno1)c1ccccc1,0,0.10341335,25925 -123708,CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1,0,0.23621736,16234 -123715,COc1ccc(CC(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC,0,0.12740372,24103 -123716,O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1cccs1,0,0.33710408,11195 -123718,Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C,0,0.17690404,20247 -123720,CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1,0,0.3597193,10325 -123721,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC(c3nc(-c4cccnc4)no3)C2)cc1,0,0.16661066,21073 -123736,CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1,0,0.23692705,16189 -123737,CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1,1,0.23471838,16329 -123739,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10968758,25464 -123741,O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1,0,0.15030809,22304 -123743,O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.5390763,5262 -123744,COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)NC2CCCC2)cc1OC,0,0.038735878,29093 -123751,CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1,0,0.14384268,22857 -123754,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCC1CCCO1,0,0.06993868,28075 -123756,O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1,0,0.4124734,8459 -123757,Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.3911607,9178 -123760,CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)s1,1,0.81654024,678 -123762,COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.14285026,22952 -123765,COC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)nc1C,0,0.25031313,15367 -123768,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.117422566,24857 -123774,O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1,0,0.14904274,22420 -123787,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N,0,0.13305219,23694 -123791,O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1,0,0.23984742,15999 -123792,Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1,0,0.3410502,11029 -123794,NC(=O)c1nsc(C(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)c1N,0,0.3146555,12171 -123801,O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1,0,0.07871222,27621 -123802,O=C(CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.032674544,29173 -123805,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1)c1ccco1,0,0.08703715,27089 -123807,O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3,0,0.14859301,22460 -123813,N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)sc2c1CCCC2,0,0.17964718,20059 -123818,O=C(NC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.082291536,27383 -123821,COc1ccc(-c2nnc(CSc3ncnc4sc5c(c34)CCC5)o2)cc1OC,0,0.5445154,5141 -123833,N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.06305476,28396 -123834,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN3CCCC3C1)c1ccccc1CC2,0,0.26413676,14564 -123835,Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2CC2CCCO2)cc1Cl,0,0.23606336,16249 -123841,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.062477104,28419 -123844,COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.04246045,29023 -123852,O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)o2)c1,0,0.8204512,639 -123865,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccncc1,0,0.2917676,13162 -123880,C[N+]1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCCCC1,0,0.12938705,23970 -123882,COCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12,1,0.89314234,138 -123883,CCc1ccc(N2CN=c3s/c(=C\c4ccccc4)c(=O)n3C2)cc1,0,0.67479247,2615 -123884,O=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12,0,0.20890549,17969 -123890,CCOC(=O)c1c(CSCc2ccccc2)oc2ccc(O)c(CN(C)C)c12,0,0.5154698,5804 -123902,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCCCC1,0,0.40360078,8749 -123904,O=C1/C(=C/c2ccccn2)SC(=S)N1Cc1ccccc1,0,0.5663549,4659 -123906,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSC1=NCCS1,1,0.34045467,11060 -123907,CC1(C)CC2CC(C)(CN2/C=N/c2sc3c(c2C#N)CC(C)(C)NC3(C)C)C1,0,0.23075391,16565 -123909,CCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1,0,0.7840034,1053 -123924,Cc1c(NC(=O)/C(C#N)=C/c2c(N3CCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.5001624,6189 -123934,CC1=CC(C)C(COC(=O)CN2CCCCC2)C(C)C1,0,0.15431641,22008 -123943,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1,0,0.39706713,8970 -123944,Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccco2)cc1,0,0.41751608,8308 -123945,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.13317497,23689 -123949,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1,0,0.35859114,10373 -123955,COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1,0,0.63556206,3274 -123966,CC12CN3CCN(CC(C3)/C1=N/N=C/c1cccc([N+](=O)[O-])c1)C2,0,0.24214363,15852 -123968,C/C(=N\N1CCCCCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.09350922,26663 -123969,CC(=O)N(Cc1ccccn1)Cc1ccco1,0,0.20666662,18143 -123970,O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)Nc1cccc2ccccc12,0,0.09359585,26660 -123977,S=C(Nc1ccccc1)N1CCOCCOCCN(C(=S)Nc2ccccc2)CCOCCOCC1,0,0.200236,18583 -123979,CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2,0,0.36144462,10252 -123980,O=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4,0,0.56894755,4619 -123983,CC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2,0,0.24344748,15755 -123999,C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12,0,0.8654253,269 -124010,CN(C)Cc1nnnn1-c1cccc(-n2nnnc2CN(C)C)c1,0,0.17272057,20595 -124014,CC(=O)OC(COC1C[C@@H]2CC[C@@]1(C)C2(C)C)C[N+]1(C)CCCCC1,0,0.45283875,7297 -124039,CC1=CC(C)C(CN(CCC[N+](C)(C)C)C(=O)Nc2ccccc2)C(C)C1,0,0.21536899,17537 -124040,CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N(C(C)=O)N1C,0,0.2209112,17166 -124044,Cc1ccc(Cn2ncc3c(N4CCN(CCc5ccccc5)CC4)ncnc32)cc1,0,0.42592365,8052 -124049,NS(=O)(=O)c1ccc(N=Cc2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)cc1,0,0.25064683,15345 -124052,C(=C/c1ccco1)\c1ccc2ccccc2n1,1,0.848947,391 -124055,O=C1C(=O)N2C(=C1C(=O)N1CCCCCC1)c1ccccc1CC21CCCC1,0,0.12405628,24361 -124058,COc1ccc(N(CN2C(=O)C3CCCCC3C2=O)C(=O)c2ccco2)cc1,0,0.13494548,23557 -124076,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccncc1,0,0.13677058,23415 -124086,COC(=O)C1=NN(c2cccc3ccccc23)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.41858485,8281 -124088,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCCCC3)nc12,0,0.71903354,1921 -124091,O=C(NCc1ccco1)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.13071416,23858 -124101,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,1,0.7321874,1720 -124102,Cc1noc(C)c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1,0,0.3883562,9288 -124105,Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1,0,0.23221713,16477 -124106,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC,0,0.11856325,24754 -124114,O=C(Cc1cccs1)Nc1nc(-c2cccnc2)cs1,0,0.30550522,12562 -124121,C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1,0,0.37406144,9815 -124129,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNC2CCCCCC2)c1,0,0.198045,18730 -124130,COc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.86467487,280 -124133,O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1,0,0.6085022,3811 -124136,c1ccc(-[c-]2[c-](-c3ccccc3)[c-](-c3ccccc3)[c-](-c3ccccc3)[c-]2-c2ccccc2)cc1,0,0.7382478,1618 -124139,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1,0,0.45001215,7365 -124143,Cc1nc2sc(C(=O)Nc3ccccc3Cc3ccccc3)c(C)c2c(=O)[nH]1,1,0.76933086,1207 -124146,S=C1NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1,0,0.35902175,10357 -124147,FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1,0,0.49939296,6207 -124149,CCC(C)[C@H]1CNC(=S)N1CCc1cccc2ccccc12,0,0.33326635,11344 -124152,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccncc2)c1,0,0.20859963,17993 -124161,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.58924925,4204 -124173,COc1cccc2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12,0,0.14384153,22858 -124174,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.36520258,10114 -124181,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.15189435,22206 -124189,O=c1[nH]c2ccccc2n2c(=S)[nH]nc12,0,0.26550066,14505 -124193,O=c1oc2ccccc2c(O)c1C(c1ccccn1)c1c(O)c2ccccc2oc1=O,0,0.6365294,3263 -124196,CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1ccccc1Cl,0,0.17238767,20617 -124197,Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccco1,0,0.6762725,2595 -124199,Cc1c(NC(=O)c2cn3ccccc3n2)cccc1-n1cnnn1,0,0.37272775,9869 -124207,O=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.1832659,19789 -124208,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC1CCCC1,0,0.11487293,25052 -124216,O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.2686292,14325 -124220,O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1,0,0.13053527,23870 -124229,Cc1c(N=C2NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C,0,0.26822254,14351 -124233,O=C1NC2(CCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.16312423,21349 -124235,O=C(COc1ncnc2sccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18920134,19359 -124239,O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.14173111,23041 -124261,Fc1cccc(CCN2C(=S)NC[C@@H]2c2ccccc2)c1,0,0.30660763,12511 -124263,NCCCC[C@H]1CN=C(N)N1CCC12CC3CC(CC(C3)C1)C2,0,0.41661954,8331 -124264,COc1cc(CCCN2C(N)=NC[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.4460551,7487 -124267,c1cc2nccc(N3CCCC3)[c-]2c1,0,0.25138372,15302 -124269,O=C(CSc1nc2ncc(Cl)cc2[nH]1)c1c[nH]c2ccccc12,1,0.6400258,3203 -124286,NC(=O)c1ccsc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.020074358,29238 -124294,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(=O)c2ccccc2o1,0,0.2639112,14580 -124297,O=C(c1ccc(=O)[nH]n1)N1CCc2ccccc2C1,0,0.04330978,29004 -124300,NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.36900157,9996 -124303,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1c[nH]c2ccccc12,0,0.21375161,17638 -124304,CC(C)CC1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O,0,0.2820758,13629 -124308,O=C(Nc1ccccc1N1CCOCC1)c1csc2c1CCCC2,0,0.32982638,11485 -124309,CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.095282316,26542 -124315,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(N2CCOCC2)cc1,0,0.5124096,5885 -124319,Nn1c(SCC(=O)NCCCc2ccccc2)nnc1-c1cccnc1,0,0.04135032,29049 -124322,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.13927145,23219 -124331,CCc1cc2c(SCc3nc4sc(C(C)=O)c(C)c4c(=O)[nH]3)ncnc2s1,0,0.48133335,6605 -124341,Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C,0,0.59756696,4046 -124352,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.09011849,26884 -124357,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2scc(C3CC3)c2c1=O,1,0.48212335,6583 -124368,O=C(CSc1cccc[n+]1[O-])N1CCc2ccccc21,0,0.24827884,15473 -124369,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCCC3,0,0.5314012,5435 -124370,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cccnc1Cl,0,0.15308926,22097 -124376,CC1CCc2c(sc3nc(CSc4nnnn4C)[nH]c(=O)c23)C1,0,0.19027057,19286 -124383,NC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1,0,0.2740933,14029 -124384,NC1=NC[C@H](c2ccccc2)N1CCc1cccc(F)c1,0,0.28796425,13342 -124390,O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1,0,0.2221661,17091 -124396,CCc1nnc(NC(=O)c2ccc3ncsc3c2)s1,0,0.3816244,9514 -124400,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,0,0.18589401,19601 -124401,Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccc21,0,0.8143909,704 -124402,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.14023972,23147 -124406,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2[nH]1,0,0.27679914,13897 -124409,Cc1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1C,1,0.6146858,3701 -124410,Cc1ccnc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)n1,0,0.096492074,26447 -124411,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1,0,0.26131067,14723 -124422,CCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n[nH]c1=O,0,0.17038411,20763 -124424,Cc1ccc(NC(=O)CNCCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.105518654,25776 -124429,O=C(CC(C(=O)NCc1ccccc1)c1nc2ccccc2c(=O)[nH]1)NCc1ccccc1,0,0.22995917,16613 -124438,Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1,0,0.07886928,27610 -124440,O=C1COc2ccc(C(=O)C[n+]3cccc(O)c3)cc2N1,0,0.23549035,16279 -124442,Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1,0,0.25753886,14935 -124445,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)CC(C)O1,0,0.3906897,9204 -124449,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10941548,25489 -124450,COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1,0,0.43289208,7841 -124453,CC(Nc1ccc(N2CCOCC2)cc1)C(=O)N1c2ccccc2CC1C,0,0.26767656,14386 -124456,O=C(Nc1ccccc1)c1cn2ccccc2n1,0,0.33604345,11241 -124459,Cc1cc(=O)[nH]c(NN=C2C3CC4CC(C3)CC2C4)n1,0,0.39203632,9145 -124467,N#C/C(=C\c1ccc(C(=O)O)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.51389897,5855 -124469,CN(C)S(=O)(=O)c1cc(NC(=O)CNCCN2CCOCC2)ccc1Cl,0,0.1468173,22604 -124475,COc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.19150306,19184 -124479,CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(C(C)=O)ccc3OCC)nc(C3CC3)nc21,0,0.18827115,19427 -124482,CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21,0,0.5406899,5223 -124485,CCN(CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.35675013,10451 -124486,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1,0,0.35915762,10353 -124502,O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2,0,0.5254859,5564 -124503,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.073671386,27892 -124507,Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN=C3NS(=O)(=O)c4ccccc43)c2C)no1,0,0.32634932,11630 -124508,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2c1=O,0,0.28997952,13241 -124513,O=c1c2sccc2[nH]c(=S)n1-c1ccccc1,0,0.35384342,10547 -124519,COC(=O)c1ccc(COc2ccc(/C=N/Nc3cccc(C(=O)O)c3)cc2)cc1,0,0.7313426,1741 -124522,CSc1ccccc1NC(=O)CNCCCN1CCOCC1,0,0.16909109,20863 -124523,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.24430259,15710 -124532,CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(C=Nc3ccccc3C(=O)O)c3ccccc3c2=O)c1,0,0.38916624,9259 -124534,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1,0,0.16810636,20931 -124537,Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1,0,0.42361525,8121 -124542,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2ncsc2c1,0,0.6014379,3960 -124547,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.37935737,9598 -124554,Cc1nc2ccccc2n1CC(=O)NC1CCCCCC1,0,0.16842316,20910 -124556,Cc1ccnc2nc(C(=O)Nc3nc4ccccc4s3)nn12,0,0.43579403,7756 -124558,O=C(/C=C/c1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2962029,12965 -124562,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.06818477,28163 -124565,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(NS(=O)(=O)c2cccs2)cc1,1,0.8984008,111 -124571,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1NS(=O)(=O)c1cccs1,1,0.913173,68 -124574,Cc1c(C(=O)O)sc2nc(CSc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c12,0,0.39109015,9179 -124579,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.26044112,14776 -124581,O=C(O)c1ccc(Sc2nnc3ccccn23)c([N+](=O)[O-])c1,0,0.11570287,24994 -124584,O=S(=O)(NCCCN1CCOCC1)c1ccc(Cl)s1,0,0.27130032,14167 -124590,N#CCCn1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)c(-c2ccc(F)cc2)n1,0,0.4290577,7958 -124591,N=C1C2=C3Sc4ccccc4N3CCCC2=NN1c1cccc(S(=O)(=O)O)c1,0,0.72189885,1876 -124592,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCS(=O)(=O)C1,0,0.027832862,29209 -124598,O=C(COc1ncnc2sccc12)N1CCN(c2ccccc2)CC1,0,0.16612765,21112 -124605,O=C(Nc1ccccc1)Nc1ccc2ccccc2c1,0,0.5314432,5432 -124618,O=C1NC2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.05377807,28746 -124626,O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.21585248,17503 -124627,COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1,0,0.22025664,17209 -124630,COc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.25066614,15344 -124632,CC(=O)Nc1ccc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1,0,0.45896274,7146 -124635,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1,0,0.21118446,17796 -124638,COCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O,0,0.2691552,14295 -124640,COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1,1,0.7407391,1585 -124641,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1,0.5966326,4061 -124648,Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)/N=c3\sccn3CC(N)=O)cc2)cc1,0,0.19468544,18956 -124651,O=c1[nH]nc(N/N=C/c2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.29319435,13100 -124656,COc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccccn4)nc4ccccc34)o2)c1,0,0.6878449,2406 -124657,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.36112815,10270 -124658,CCNc1nc(NCC)n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2n1,0,0.38882425,9271 -124659,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.5706195,4589 -124663,O=C(O)c1cnc2[nH]c3ccccc3n2c1=O,0,0.12435482,24329 -124669,O=C(NCC1CCCO1)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.23024419,16591 -124690,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2022218,18437 -124691,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18997131,19301 -124692,O=C1CN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c2ccccc2N1,0,0.2500632,15381 -124693,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09884823,26279 -124695,O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2,0,0.23706274,16177 -124696,NC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCC2,0,0.27751487,13858 -124698,O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1,0,0.3398894,11085 -124699,Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1,0,0.6439129,3136 -124701,O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.191827,19158 -124702,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O,0,0.08090559,27486 -124703,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1,0,0.5881891,4226 -124706,COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2)cc1,0,0.6099788,3783 -124711,COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.017096125,29244 -124718,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11125298,25343 -124726,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14149117,23056 -124732,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccncc1,0,0.38014883,9565 -124735,O=c1cc(COc2ncnc3ccccc23)nc2sccn12,0,0.5598631,4819 -124736,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NC1CC1,0,0.11413107,25110 -124739,COc1cc2nc(CN3CCOCC3)n(CC(=O)N3CCCCCC3)c(=O)c2cc1OC,0,0.15064941,22286 -124742,CC(=O)Nc1nc(C)c(-c2csc([NH2+]c3ccc(S(N)(=O)=O)cc3)n2)s1,0,0.6448377,3126 -124743,O=C(CCc1nc2ccccc2s1)NC1CCOC1=O,0,0.18991446,19307 -124747,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1,0,0.23136085,16527 -124749,O=C(CSc1nccc(=O)[nH]1)c1cc2ccccc2o1,0,0.26763493,14388 -124751,Cc1cc(=O)[nH]c(N/N=C/c2ccc3c(c2)OCCO3)n1,0,0.43656892,7727 -124758,O=c1[nH]c(CSc2cccc[n+]2[O-])nc2ccccc12,0,0.38875765,9273 -124759,O=S(=O)(/N=C(\[O-])C[n+]1ccccc1)c1ccc(Cl)cc1,0,0.25810766,14894 -124760,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.17999929,20032 -124762,CC(NC(=O)CSc1n[nH]c(=O)[nH]c1=O)C1CC2CCC1C2,0,0.09971463,26213 -124763,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1nc(-c2ccccc2)cs1,0,0.26651847,14456 -124765,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccnc1,0,0.66488355,2790 -124774,O=C(CCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccccc1,0,0.2478904,15505 -124776,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.16858256,20899 -124783,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.083324276,27327 -124784,O=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1,0,0.28863102,13310 -124785,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1,0,0.18723476,19499 -124788,CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O,0,0.42246428,8146 -124789,CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1,0,0.8315981,528 -124794,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1,0,0.3840063,9440 -124801,C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.044255964,28982 -124802,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.69414294,2303 -124809,COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1,0,0.74653584,1495 -124813,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.07257811,27952 -124815,COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,0,0.1826009,19834 -124816,NC(=O)C1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1,0,0.0364435,29118 -124817,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.07833846,27639 -124818,CCOC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.08981294,26903 -124821,O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.123178534,24435 -124825,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2C1c1cccnc1,0,0.20211262,18446 -124836,CC1NC2(C(=O)N(Cc3ccccc3)c3ccccc32)C2C(=O)N(c3ccccc3)C(=O)C12,0,0.16278102,21373 -124837,COc1ccc(CCn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.15178761,22209 -124845,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1,0,0.47151327,6830 -124852,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NC2CCCC2)cn3C)CC1,0,0.12155788,24553 -124853,Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1,0,0.16340774,21331 -124854,CCOC(=O)C1CCCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)C1,0,0.031188695,29190 -124855,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)sc2c1,0,0.37315685,9845 -124856,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCCc2ccccc21,0,0.1343183,23612 -124859,CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)CC1,0,0.21284601,17699 -124860,Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1,0,0.052605048,28786 -124862,CS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1,0,0.26764637,14387 -124863,CC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)OCc1ccccc1,0,0.14462772,22792 -124864,COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O,0,0.907026,87 -124872,O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,0,0.22126804,17151 -124876,O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1cc2ccccc2o1,0,0.4971701,6252 -124877,O=C(CSc1n[nH]c(=O)[nH]c1=O)NCC1CCCCC1,0,0.07989092,27554 -124878,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccco1,0,0.31771553,12028 -124882,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nccs1,0,0.10935727,25495 -124885,CCOC(=O)C1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1,0,0.114383526,25090 -124894,C=CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.27593553,13942 -124895,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.10642269,25705 -124915,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12,0,0.72907835,1774 -124917,CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1C2c1cccs1,0,0.15010718,22324 -124926,COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)ncn3n2)cc1,0,0.20927171,17936 -124928,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.16262725,21387 -124936,O=C(CSc1n[nH]c(=O)[nH]c1=O)N1CCCCCC1,0,0.03590127,29130 -124939,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1,0,0.5506653,5002 -124940,Cc1nnc(NNS(=O)(=O)c2ccc(Cl)cc2)[nH]c1=O,0,0.35399243,10544 -124942,Cc1c(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.07095938,28031 -124943,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21956202,17259 -124945,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1,0,0.09727222,26396 -124947,CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.116050795,24968 -124950,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)c1cccnc1,0,0.10834688,25571 -124959,O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)O,0,0.627554,3448 -124962,COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1,0,0.12008321,24637 -124966,COCCN(CC(=O)Oc1ccccc1P(=O)(OC)OC)Cc1ccccc1,0,0.24181762,15871 -124971,O=c1[nH]c(S)c(/C=C2\C=Nc3ccccc32)s1,0,0.77817357,1127 -124974,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccco1,0,0.66468704,2791 -124977,Cc1cn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.86405224,282 -124978,CC(/C=C1\SC(=Nc2cccnc2)NC1=O)=C\c1ccccc1,1,0.85596144,336 -124979,COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1,0,0.6081934,3819 -124983,Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1cccnc1,0,0.61342895,3730 -124987,Cc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1,0,0.6695829,2708 -125002,CC1(C)Cc2c(sc3c2c(N)nc(=S)n3Cc2ccc(Br)cc2)CO1,0,0.85215086,365 -125009,Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N,0,0.66355026,2820 -125010,Cn1c(=O)[nH]c2nnc(-c3ccc(Cl)c(Cl)c3)nc2c1=O,0,0.30792397,12451 -125012,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCCc1ccccc1,0,0.2425875,15820 -125013,O=C1OCc2cc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)ccc21,0,0.27263013,14102 -125033,C=CCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21,0,0.12222382,24505 -125036,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O,0,0.38687906,9348 -125044,O=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1cccnc1,0,0.51177514,5902 -125047,COC(=O)/C=C1\SC(N)=NC1=O,0,0.42674768,8036 -125055,CC(/C=C/C=C/c1ccccc1)=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.57912236,4402 -125058,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)nc1,0,0.63411975,3309 -125080,O=C1Nc2ccc3sc4ccccc4c3c2C1=O,0,0.7722238,1177 -125082,O=S(=O)(c1cccs1)N1CN(Cc2ccco2)c2nc3ccccc3nc21,0,0.47934234,6644 -125087,Cc1cccc(/C=N/NC(=O)Cn2nnnc2N)n1,0,0.28206882,13631 -125107,O=C(O)CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O,0,0.4979063,6239 -125116,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc([N+](=O)[O-])o1,0,0.7770793,1142 -125118,Nc1nonc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.26228273,14675 -125124,Cc1c(/N=C(\[O-])Nc2ccc(Br)cc2)sn[n+]1C,0,0.3220168,11833 -125131,O=c1[nH]c(CSc2ccccc2)nc2c1oc1ccccc12,0,0.52047724,5668 -125135,C/C(=N\NC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-])c1ccc(F)cc1,0,0.23391008,16376 -125140,COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1,0,0.18010065,20022 -125143,CC(/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.14669386,22615 -125144,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1,0,0.18239696,19847 -125153,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/CCc1ccccc1,0,0.10398766,25885 -125154,Cc1nnc(N/N=C/c2ccccn2)[nH]c1=O,1,0.26677045,14442 -125168,O=c1[nH]c(O)c(C=Nc2ccccc2Oc2ccccc2)c(=O)[nH]1,0,0.36185017,10233 -125171,O=C(c1[nH]ncc1-c1ccc(Cl)cc1)C1CO1,1,0.31943437,11954 -125172,O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1,0,0.6336673,3318 -125173,CN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1,0,0.8193453,647 -125181,Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)O)ccc21,0,0.42094275,8191 -125184,CC1(NC(=S)Nc2ccc(NC(=S)NC3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1,0,0.22242737,17075 -125189,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/NC(=O)c1ccccc1,0,0.24556866,15641 -125192,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(N)=O)C1,0,0.518028,5739 -125199,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C(Br)=C/c1ccccc1,1,0.9085708,80 -125202,O=c1[nH]c(-c2ccccc2)nnc1-c1ccccc1,0,0.4073933,8641 -125205,N#CCC(=O)N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12,1,0.8044602,792 -125211,CCn1c2ccccc2c2cc(/C=N/n3c(-c4cc(C)[nH]n4)n[nH]c3=S)ccc21,1,0.6054412,3872 -125218,O=C(CC(=O)Nc1ccccc1C(=O)O)NNC(=O)Cc1ccccc1,0,0.105554484,25771 -125221,C/C(=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,0,0.17547403,20353 -125222,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1cccnc1,0,0.15736935,21783 -125232,CCn1c2ccccc2c2cc(NC(=O)c3ccc(=O)oc3)ccc21,1,0.7211733,1882 -125250,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1,0,0.7482359,1478 -125257,O=C1N=c2ccccc2=C1c1sc(=S)n(Cc2ccccc2Cl)c1O,0,0.82758445,574 -125258,Cc1cc(=O)[nH]c2nnnn12,0,0.13749169,23354 -125265,O=c1cc(-c2ccccc2)nc(/C=C/c2ccccc2)[nH]1,1,0.8113193,732 -125267,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12,0,0.051717773,28812 -125269,O=C1CC(c2cccs2)Cc2nc(NC(=O)C3CC3)ncc21,0,0.230527,16576 -125271,COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC,0,0.3610352,10274 -125294,CC(C)=NN1C(c2nonc2N)=NOC1(C)C,0,0.20302081,18386 -125303,O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCc2[nH]c3ccccc3c2C1,0,0.20041473,18570 -125309,Cc1cccc(-n2c(O)c(C=Nc3ccccc3-c3n[nH]c(=S)[nH]c3=O)c3ccccc3c2=O)n1,0,0.5036372,6106 -125311,Cc1ccc[n+](-c2nc([O-])sc2/C=N/Nc2ccc([N+](=O)[O-])cc2)c1,0,0.547018,5082 -125313,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C,1,0.15980443,21590 -125321,Nc1nnnn1CC(=O)N/N=C/c1cccs1,0,0.18733597,19491 -125322,COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O,0,0.56528974,4686 -125323,O=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(Cl)cc4)SC3=S)C2=O)cc1,0,0.72349316,1853 -125337,COc1ccc(N=C2O/C(=C/c3sc(=S)n(CC4CCCO4)c3O)N=C2C#N)cc1,0,0.5949431,4090 -125340,N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12,1,0.6537308,2961 -125348,Nc1nnn(CC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)n1,0,0.15858807,21681 -125351,O=[N+]([O-])c1ccc(N2CCCNCC2)c2ncccc12,0,0.45987827,7112 -125361,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.6911926,2342 -125363,CN1CC(C(=O)O)Cc2c1ccc1ccccc21,0,0.26834974,14344 -125367,Cc1nc(N)sc1C(=O)N1N=N1,0,0.18497834,19677 -125379,CN1CCN(CC(=O)NN(Cc2ccccc2)c2ccccc2)CC1,0,0.2626336,14654 -125382,Cc1cc(=O)n2[nH]nnc2n1,0,0.10489638,25817 -125391,O=C(O)c1ccc(N/N=C/c2ccc3nccnc3c2)cc1,0,0.61824685,3631 -125396,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccco1,0,0.14808932,22490 -125404,COc1ccc(-n2c(O)c(C(C)=NCCc3c[nH]c4ccccc34)c(=O)[nH]c2=O)cc1,0,0.4980144,6233 -125414,Cc1ccsc1/C=N/NC(=O)Cc1cc(=O)[nH][nH]1,0,0.25822842,14888 -125430,O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1,1,0.83389676,506 -125447,Cc1ccc(S(=O)(=O)N/N=C/c2cccc3nccnc23)cc1,0,0.41556987,8356 -125458,Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cccnc2)c1Cl,0,0.72006905,1898 -125466,Oc1[nH]c2ccc(Br)cc2c1N=Nc1nn[nH]n1,0,0.26037586,14779 -125469,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc(C(=O)O)cc1,0,0.18582095,19609 -125473,N=C1/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N=C2SC=CN12,0,0.7028106,2175 -125478,CC(C)n1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O,1,0.37541637,9762 -125486,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccccn1,0,0.5321204,5417 -125487,O=C(/C=C/c1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,1,0.58134043,4363 -125502,COc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(N)=NC3=O)c3ccccc32)cc1,0,0.5986774,4019 -125504,O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ccccc2c1,0,0.723685,1850 -125505,O=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.45214334,7314 -125529,O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1,0,0.5400087,5240 -125530,Cc1nc(S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)O)n[nH]1,0,0.5066348,6027 -125531,O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1,0,0.26286963,14637 -125532,CCC12CSc3nc(Cl)ccc3N1C(=O)C(=O)N2C,0,0.24799372,15495 -125535,O=C(O)c1ccc(N=Cc2c(O)ccc3oc4c(c23)CCCC4)cc1,0,0.6232141,3539 -125542,COc1ccc(OC)c(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=S)c1,0,0.06994806,28073 -125546,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1,0,0.5725277,4546 -125548,CCOc1ccc2nc(COC(=O)c3ccncc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1,0,0.72972286,1769 -125550,Cc1cccn2c(=O)c(/C=C3\SC(=S)NC3=O)c(NCCCN3CCOCC3)nc12,0,0.45076728,7349 -125560,O=C1CS/C(=N/N=C/c2ccncc2)N1,0,0.22990936,16616 -125569,CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21,0,0.3120747,12291 -125570,O=C1N=c2ccccc2=C1c1sc(=S)n(-c2ccc(O)cc2)c1O,0,0.74539584,1519 -125579,Cc1ccccc1-n1c([O-])c([C@@H](c2cc[nH+]cc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.3976537,8952 -125582,C[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1,0,0.7846523,1042 -125583,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(=O)[nH]c2c1,0,0.31401545,12199 -125592,CCn1c(O)c(/C=N/NC(=O)c2ccccc2)c(=O)[nH]c1=S,0,0.3869946,9343 -125614,CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,0,0.25492355,15072 -125626,COc1ccc(NC(=O)CCC(=O)N/N=C/c2cn(C)nc2C)cc1,0,0.19579382,18883 -125630,O=C(CSc1nc2ncccc2[nH]1)c1ccc2c(c1)OCO2,0,0.4064935,8670 -125632,CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)n1,0,0.44511926,7516 -125637,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(-c2cccs2)[nH]n1,0,0.58865935,4220 -125652,O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1cccs1,0,0.7242207,1840 -125655,O=c1c2c3c(sc2nc(N2CCNCC2)n1CCc1ccccc1)CCCCC3,0,0.619533,3606 -125656,O=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1,0,0.29349512,13088 -125662,COc1ccc(CCNc2ncnc3c2[nH]c2cc(OC)c(OC)cc23)cc1OC,1,0.29225248,13146 -125664,O=C(NNc1nc2ccccc2o1)c1ccccc1,0,0.23366773,16395 -125668,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1,0,0.60904694,3801 -125669,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccco1,0,0.31844163,11994 -125672,O=C1CS/C(=N/N=C/c2c[nH]c3ccccc23)N1,1,0.4482903,7423 -125676,CCCCCCNC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[C@H]1CN2C(=NC[C@H]2C)N1CC1CCC1,0,0.23088816,16556 -125679,COc1cccc(CCN2C(=O)C(=O)N([C@@H](CNCc3ccccc3)Cc3ccccc3F)C[C@@H]2C(C)(C)C)c1,0,0.5111266,5911 -125683,CCCCCCNC(=O)N[C@@H](C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccccc2)N1CCc1cccc(OC)c1)C(C)C,0,0.17905611,20097 -125689,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1,0,0.38074994,9546 -125691,COc1ccc(NS(=O)(=O)c2ccc(-c3n[nH]c(=S)n3Cc3ccccc3)cc2)cc1,0,0.5281892,5497 -125692,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.38801888,9305 -125693,Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1,0,0.16095254,21510 -125694,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc21,0,0.13717595,23392 -125703,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc(F)cc1,0,0.22065134,17182 -125706,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCC1,0,0.10690302,25672 -125709,CCCCn1c(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.11535589,25018 -125710,O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.105055206,25803 -125711,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.4191426,8256 -125713,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1,0,0.2901248,13235 -125728,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1OC,0,0.15581213,21916 -125729,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccn1)C1CCCCC1,0,0.08853842,26994 -125732,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CCCCC1,0,0.101872966,26054 -125740,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2c(s1)CCC2,0,0.50873804,5980 -125759,O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1,0,0.9203098,48 -125761,O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCCC1,0,0.10309387,25942 -125769,CN(C(=O)c1cccs1)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.17072614,20740 -125770,O=C(CSc1cccc2cccnc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20626898,18166 -125771,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)C1COc2ccccc2O1,0,0.23617338,16240 -125773,O=S(=O)(c1cccc(-c2n[nH]c(=S)o2)c1)N1CCOCC1,0,0.14507288,22753 -125778,CCc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2ccncc2)cc1,0,0.17446984,20445 -125785,Cc1ccc(-n2cccc2C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.31092605,12339 -125787,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1Cl,0,0.2930248,13103 -125803,Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc12,0,0.37620825,9726 -125812,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1,0,0.2876689,13359 -125814,CN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21,0,0.40332103,8753 -125818,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccccc1C(=O)c1ccccc1,0,0.21984571,17236 -125819,COc1ccccc1NS(=O)(=O)c1cccc(-n2c(O)c(C=Nc3ccccc3C(=O)O)c3ccccc3c2=O)c1,0,0.22459368,16957 -125820,O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.40029073,8863 -125823,O=C(CNC1CCN(Cc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17200166,20641 -125825,CN1CCCC(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.17641814,20282 -125832,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[nH]c2=O)c1,0,0.2809977,13689 -125841,O=C(CSc1ncccc1C(=O)O)NC1CCCCCCC1,0,0.08162974,27434 -125845,Cc1cc(=O)[nH]c(N/N=C2/CCCC/C2=C\c2ccccc2)n1,0,0.47361425,6786 -125850,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2N2CCCC2)cc1,0,0.6532679,2972 -125858,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.056410678,28650 -125877,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1,0,0.30775332,12459 -125878,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1)c1ccc(Cl)cc1,0,0.21710214,17417 -125884,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC(=O)c1ccco1,0,0.19907303,18657 -125893,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)OC(C)C1,0,0.08376311,27298 -125905,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccco1,0,0.11770634,24827 -125907,O=C(COc1ncnc2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16194855,21438 -125921,O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.051445637,28823 -125925,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCCCC1,0,0.2790816,13775 -125927,O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.04619605,28937 -125938,CC(NC(=O)CSc1ncccc1C(=O)O)C1CC2CCC1C2,0,0.03564591,29134 -125946,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCC3)ccc21,0,0.1179597,24798 -125948,CCOC(=O)Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1,0,0.03808684,29100 -125950,O=C(NC1CCCC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.07305501,27925 -125955,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.08274852,27354 -125961,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC,0,0.248123,15485 -125962,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)c1,0,0.10436934,25854 -125963,Cc1c(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.049827885,28860 -125967,CCN1CCCC1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.09794251,26354 -125971,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1,0,0.12345151,24413 -125974,Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1,0,0.4166625,8327 -125984,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1,0,0.16478159,21223 -125986,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NCc3cccnc3)c3ccccc3)ccc2n(C)c1=O,0,0.17273615,20593 -125987,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O,0,0.469989,6866 -125988,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc21,0,0.15985486,21585 -125989,CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C,0,0.18185273,19896 -125993,COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)N5CCCCC5)CC4)cc(C)nc23)cc1OC,0,0.4757204,6729 -125996,Cn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.23080145,16562 -125997,CN(CC(=O)N1CCN(C2CCCCC2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.03601905,29128 -125998,O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.24957567,15403 -125999,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.29577845,12985 -126009,Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1,0,0.22057216,17190 -126012,COc1cc2[nH]c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC,0,0.09074326,26844 -126013,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.112779684,25218 -126014,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O,0,0.15808517,21716 -126020,O=C(NCCN1CCCC1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.26060653,14761 -126021,O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.18195474,19882 -126026,COc1cccc(C(CC(=O)NCc2ccco2)NS(=O)(=O)c2ccc(C)cc2)c1OC,0,0.26428425,14556 -126029,O=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.09617462,26476 -126030,O=C(c1ccccn1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.124099076,24359 -126032,CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1,0,0.14638874,22641 -126033,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.22981063,16625 -126034,CC(=O)c1nnn(-c2nc(N3CCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1C,0,0.74227065,1563 -126036,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC,0,0.3162218,12106 -126038,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1,0,0.09347115,26666 -126039,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1,0,0.15106475,22262 -126042,O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccccc2)CC1,0,0.16249631,21391 -126043,COc1cccc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12,0,0.19430083,18982 -126044,COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C1=O,0,0.14474607,22786 -126048,COc1ccc(C(CC(=O)NCCCN2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.09697928,26415 -126049,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21,0,0.26295236,14636 -126051,Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1,1,0.53872514,5273 -126057,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.14016165,23155 -126058,CCN1CCN(CCCNC(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1,0,0.2987399,12852 -126070,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1,0,0.22393034,16987 -126071,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14883615,22439 -126072,O=C(c1ccc(=O)[nH]c1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.08097639,27479 -126073,CC(=O)NCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.12283318,24464 -126075,CCN1CCCC1CNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.36084864,10281 -126077,COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1,0,0.13565744,23492 -126078,O=C(CCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O)NCc1ccco1,0,0.4751626,6745 -126080,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.123644635,24398 -126081,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1,0,0.095833175,26496 -126082,CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)CC1,0,0.15952508,21616 -126087,Cc1nc2ccccc2c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,0,0.58792245,4231 -126090,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c3ccccc3)nc2c1,0,0.293506,13087 -126093,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(C(=O)c2ccco2)CC1,0,0.11986041,24653 -126096,O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(c2cccc(Cl)c2)CC1,0,0.30216774,12704 -126103,Cc1c(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.120558485,24612 -126106,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.21823017,17346 -126121,O=C(CCS(=O)(=O)c1cccc2nonc12)NCCc1ccccc1Cl,0,0.109345935,25497 -126126,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1622244,21417 -126132,O=C1CCCC2=C1C(c1cccc(Br)c1)n1nc(-c3ccco3)nc1N2,0,0.4860788,6499 -126134,O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N(CCc1ccccc1)Cc1ccccc1,0,0.21310891,17680 -126135,Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)sc2c1,0,0.35512835,10505 -126137,CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.06431674,28342 -126142,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,0,0.5672483,4643 -126148,Cc1csc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)n1,0,0.19163105,19176 -126154,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.101123005,26109 -126161,CCN1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.070615485,28045 -126162,CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2,0,0.13332595,23681 -126166,Cc1c(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.05494121,28694 -126168,Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)ccc2n(C)c1=O,0,0.2606044,14762 -126169,CN(CC(=O)NC1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12881407,24020 -126170,CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1,0,0.37002927,9953 -126172,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21,0,0.13302511,23698 -126175,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(Cc2ccccc2)CC1,1,0.2935584,13083 -126178,CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1,0,0.39088252,9192 -126180,CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cccnc1,0,0.1283597,24046 -126182,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,0,0.10702201,25665 -126183,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NCc1ccco1,0,0.33276728,11367 -126184,CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC,0,0.20138727,18492 -126185,CCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1,0,0.54194486,5196 -126186,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCc4ccco4)nc32)cc1,0,0.6157421,3684 -126187,O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCC2(CC1)OCCO2,0,0.24567188,15633 -126189,Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.38225755,9495 -126192,CC(NC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)c1ccc2c(c1)OCCO2,0,0.46313947,7035 -126204,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCC1CCCO1,0,0.090109654,26885 -126207,CCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C,0,0.57892954,4407 -126211,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1,0,0.18264368,19828 -126216,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1,0,0.12223553,24503 -126220,O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1,0,0.09757874,26380 -126222,Cc1cc(C(=O)NCCCN2CCN(C3CCCCC3)CC2)n(-c2ccccc2)n1,0,0.061014634,28481 -126227,COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCOCC3)c(=O)c2cc1OC,0,0.122825496,24466 -126231,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1,0,0.027825674,29210 -126235,COc1ccc(CCNC(=O)CCCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,0,0.123750515,24392 -126236,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)n[nH]1,0,0.23405291,16369 -126237,O=C(CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O)NCCc1ccccc1,0,0.14176914,23040 -126238,COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.2557268,15033 -126241,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccc(N2CCOCC2)cc1,0,0.13128777,23825 -126242,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(O)cc2)cc1OC,0,0.36889556,10000 -126243,COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1,0,0.46253893,7055 -126246,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCn1ccnc1,0,0.31682053,12076 -126250,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1,0,0.34277657,10960 -126262,NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12,0,0.15924543,21638 -126265,CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2,0,0.19058444,19254 -126270,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16710488,21041 -126271,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.05377148,28747 -126274,O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.30427262,12614 -126277,O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.2317515,16508 -126279,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC(C)c4ccc5c(c4)OCCO5)c3C2=O)CC1,0,0.10971274,25460 -126283,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13259505,23727 -126287,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1,0,0.4938432,6331 -126289,COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2,0,0.24046952,15957 -126291,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.19926137,18642 -126296,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)C2CCCO2)cc1,0,0.25977597,14814 -126301,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccccn2)CC1,0,0.10077987,26141 -126304,CCn1cc(C(=O)NCC2COc3ccccc3O2)c2cc(OC)c(OC)cc2c1=O,0,0.34074125,11045 -126306,CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.19496974,18940 -126309,CCOc1cc(N2C(=O)CC3CS(=O)(=O)CC32)c(OCC)cc1NC(=O)c1ccccc1,0,0.15051134,22296 -126310,Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.56348294,4727 -126313,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.34633484,10831 -126326,COc1ccccc1N1CCN(C(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,0,0.15819268,21708 -126330,O=C(CCCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1,0,0.24005553,15977 -126331,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1,0,0.24277465,15806 -126332,CN(CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)S(=O)(=O)c1cccc2nsnc12,0,0.095382236,26533 -126339,C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1,0,0.09000385,26891 -126352,CN(Cc1ccco1)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.13738129,23367 -126353,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.17445265,20446 -126356,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1531121,22094 -126357,CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(c4ccccc4F)CC3)ccc2O1,0,0.10110891,26112 -126364,CCOC(=O)N1CCC(n2c(SCC(=O)NCCC3=CCCCC3)nc3ccccc3c2=O)CC1,1,0.05890326,28561 -126370,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.08154854,27439 -126371,O=C(NCCN1CCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.19382137,19019 -126372,CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1,0,0.16397907,21294 -126396,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OC(=O)c1cccs1,0,0.086967625,27093 -126397,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.069940664,28074 -126400,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cccc2ccccc12,0,0.19630124,18839 -126404,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.055770975,28673 -126405,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1CC1CC1,0,0.18173945,19904 -126406,CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C1=O,0,0.08911364,26958 -126410,Clc1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1,0,0.26814482,14355 -126411,N#Cc1ccc(C23CC4(C2)[C@H](CN(P(=O)(c2ccccc2)c2ccccc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.49749905,6248 -126415,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.34983966,10701 -126421,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.4119607,8482 -126426,Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1,0,0.301166,12744 -126437,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,0,0.39513305,9037 -126458,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,0,0.2854206,13461 -126462,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1,0,0.4015576,8813 -126468,C/C=C1/CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3n(C)c2ccccc12,0,0.5496103,5028 -126470,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,0,0.38104734,9534 -126473,CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1,1,0.28769106,13358 -126474,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2,0,0.18794571,19449 -126475,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,1,0.50737095,6009 -126476,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.22215922,17092 -126479,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(OC)c1C2=O,0,0.44330677,7560 -126482,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(C)=O)ccc1O,0,0.4539062,7268 -126483,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,0,0.13270687,23715 -126490,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1,0,0.5710241,4580 -126513,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.53557175,5341 -126517,O=C(NC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.21715799,17414 -126526,S=C1NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12,0,0.4334995,7819 -126528,NCCCC[C@H]1CNC(=S)N1CC1(c2ccccc2)CC1,0,0.24912767,15424 -126549,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1,0,0.042871032,29016 -126571,C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12,1,0.25703442,14959 -126573,C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C\C(=O)/C=C(\C)[C@@H]2O,0,0.47239706,6809 -126578,C[N+]1([O-])[C@@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4,0,0.7154829,1986 -126583,C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)CC(=O)O[C@@H]1C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]3OC(=O)C(=C)[C@H]13)C[C@@H](C)[C@H]1C=CC(=O)[C@]12C,1,0.1888897,19377 -126585,O=C1C=Cc2ccccc2/C1=C/c1[nH]c(=O)[nH]c1O,0,0.7233823,1856 -126588,O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1,1,0.253527,15152 -126594,COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc4c(cc3C1C2)OCO4,0,0.5131502,5869 -126599,C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C,0,0.16087386,21518 -126602,CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C,0,0.36208233,10223 -126610,C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3,0,0.45536795,7238 -126613,COc1ccc2c(c1)CC1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],0,0.6989143,2232 -126615,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1([O-])CC2,0,0.43597198,7750 -126616,CC1(C)C(=O)CC[C@]2(C)C3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12,0,0.41247752,8458 -126629,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O,0,0.29678354,12933 -126637,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccco1,0,0.20554261,18220 -126642,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O,0,0.16942587,20837 -126643,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC1CC1,0,0.15299712,22107 -126646,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC3)C=C2C1=O,0,0.15754466,21767 -126649,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1,0,0.21745336,17397 -126651,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.22123696,17152 -126653,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccccc1,0,0.33843794,11149 -126654,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1,0,0.6244383,3521 -126656,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3ccccc3)C=C2C1=O,0,0.25163877,15287 -126657,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O,0,0.17076762,20737 -126658,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.21341622,17659 -126659,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CC1,0,0.1361034,23466 -126660,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1,0,0.14665587,22620 -126661,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CC3)C=C2C1=O,0,0.15934299,21629 -126663,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O,0,0.14611249,22670 -126666,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1,0,0.17702125,20238 -126667,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccco1,0,0.2578168,14919 -126669,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.25454336,15098 -126670,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1,0,0.19727312,18780 -126671,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.16975038,20807 -126673,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc(OC)cc1,0,0.54828805,5055 -126675,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.12369211,24394 -126677,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1,0,0.53704387,5310 -126678,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.13680665,23414 -126681,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccc(OC)cc1,0,0.34338826,10941 -126682,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1,0,0.11424455,25103 -126684,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.14964782,22362 -126685,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1,0,0.19273555,19095 -126687,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.30516315,12578 -126688,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCN1CCOCC1,0,0.16945325,20835 -126689,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1,0,0.15272264,22136 -126693,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCCC3)C=C2C1=O,0,0.16264224,21386 -126696,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.23284231,16428 -126698,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C1=O,0,0.16662505,21072 -126699,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.10600221,25728 -126703,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O,0,0.13726439,23381 -126704,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O,0,0.1348032,23567 -126705,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O,0,0.113722324,25141 -126709,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccco3)C=C2C1=O,0,0.2049697,18265 -126711,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1,0,0.24092531,15918 -126712,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.26787922,14369 -126713,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O,0,0.24915458,15422 -126714,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCCC3)C=C2C1=O,0,0.22017103,17216 -126718,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCC1,0,0.13802212,23319 -126720,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCCC3)C=C2C1=O,0,0.1348032,23568 -126722,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC3CC3)C=C2C1=O,0,0.15472612,21987 -126726,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCC1,0,0.14937088,22393 -126730,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1,0,0.5724464,4549 -126734,CCCCc1cc2c(cn1)=C(OC(=O)c1cnc3ccccc3n1)C(C)(OC(=O)CC)C(=O)C=2,0,0.5054952,6060 -126735,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O,0,0.188761,19389 -126736,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccco1,0,0.45289603,7295 -126737,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCN1CCOCC1,0,0.31335977,12225 -126739,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.26806432,14357 -126741,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC1CC1,0,0.35286283,10587 -126743,CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.241704,15880 -126744,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1,0,0.3769024,9693 -126745,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1ccccn1,0,0.17451788,20441 -126760,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.36774066,10040 -126768,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.33695582,11201 -126770,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1,0,0.46516073,6984 -126773,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.19279854,19086 -126774,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.2176297,17385 -126781,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CC1,0,0.3306344,11454 -126782,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCCC1,0,0.10003541,26196 -126784,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.22543617,16908 -126792,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCC3)C=C2C1=O,0,0.20666116,18144 -126793,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O,0,0.21932043,17278 -126796,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.12719001,24126 -126799,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCC1,0,0.10003541,26197 -126800,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC1CC1,0,0.109825596,25448 -126801,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CC1,0,0.10285231,25962 -126804,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.23978633,16003 -126805,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccco3)C=C2C1=O,0,0.27079785,14196 -126809,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CC3)C=C2C1=O,0,0.2201754,17215 -126816,C(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.6011813,3968 -126819,COc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.73490775,1680 -126827,COc1cc(NC(=O)N2CCNC2=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.31647325,12095 -126828,COc1cc(NC(=O)c2cnc(N)o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.63866156,3227 -126831,COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.69428575,2301 -126834,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc2C(F)(F)F)CC1,0,0.5790039,4405 -126838,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccccn1,0,0.5209517,5656 -126840,COc1cc(NC(=O)c2ccnnc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.5875632,4239 -126843,Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc(C(F)(F)F)c2)cn1,0,0.24209598,15856 -126845,COc1cc(NC(=O)c2cc3cccc(OC)c3o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.7801143,1093 -126851,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=Nc1ccc2c(c1)OCO2,0,0.2252415,16914 -126860,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2oc(C)cc2nc1=O,1,0.83758676,478 -126862,COC(=O)/C=c1\[nH]c2nnc(C)n2c1=O,0,0.32574067,11656 -126874,O=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.08237997,27378 -126882,CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1,0,0.17848171,20140 -126883,Cc1nccn1CC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.29022738,13232 -126884,Cc1cc(C)nc(N/N=C/C2=C(O)CC(c3ccc(F)cc3)CC2=O)n1,0,0.5949972,4087 -126887,Cn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1,0,0.1927419,19093 -126888,Brc1cnc2nc(SCc3nc4ccccc4[nH]3)[nH]c2c1,0,0.5988999,4017 -126891,Cc1c(-c2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3F)o2)cccc1[N+](=O)[O-],0,0.72156954,1881 -126893,CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO,0,0.54736245,5074 -126906,Cc1ccc(N2C(=O)CC(Nc3cccc4ccccc34)C2=O)cc1,0,0.46852925,6909 -126914,NC(=O)c1sc2nc(-c3cccnc3)ccc2c1N,0,0.7175157,1955 -126923,O=C(N/N=C/C=C/c1ccccc1)c1cc(C2CC2)[nH]n1,0,0.22639707,16856 -126924,CSc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CN(C)CC3,0,0.2788494,13788 -126926,COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O,0,0.7584708,1343 -126928,O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccccc1,0,0.5985176,4025 -126947,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.5862873,4267 -126985,NC(=O)N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl,0,0.47943637,6642 -126995,Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccccc1)CN=3)C(=O)N2,0,0.33792296,11166 -127003,O=C(O)c1ccc(N/N=C/c2cccc3nccnc23)cc1,0,0.6600844,2866 -127004,O=C1CC(Nc2cc(=O)[nH]c(=O)[nH]2)C(=O)N1c1ccccc1Cl,0,0.14520356,22742 -127007,N#C/C(=C/c1ccncc1)c1nc2ccccc2c(=O)[nH]1,0,0.63535565,3280 -127019,O=C(O)c1ccc(-n2cccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1,0,0.53618026,5325 -127024,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)o2)cc1,0,0.7353985,1673 -127029,O=C(CCN1CCCCC1)N/N=C/c1c[nH]c2ccccc12,0,0.18109874,19952 -127043,O=C(O)c1ccc(N/N=C/c2cc3cc4c(cc3nc2Cl)OCCO4)cc1,1,0.7351689,1676 -127045,Cc1nc2c3c(sc2c(=O)[nH]1)NC(=O)CC3c1ccccc1Cl,0,0.54342324,5165 -127062,O=c1nc(N/N=C/C=C/c2ccccc2)cn[nH]1,0,0.71510035,1994 -127064,O=C(O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3,0,0.88139486,186 -127070,Cc1nc(S/C(C(=O)O)=C2/C(=O)Nc3ccccc32)n[nH]1,0,0.28722954,13378 -127071,O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.41904497,8263 -127073,COc1ccc([C@H]2C(C#N)=C([S-])N[C@](C)(O)[C@@H]2[n+]2ccccc2)cc1,0,0.40828645,8609 -127077,CC(C)C1Cc2c(sc3c2c(=O)n(-c2ccccc2)c2n[nH]c(=S)n32)CO1,0,0.63898706,3220 -127083,COc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2,0,0.5765615,4458 -127084,CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C1=O,0,0.2382182,16099 -127092,O=C(NCc1ccncc1)C(=O)Nc1nccs1,0,0.1468277,22602 -127094,Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1,0,0.83515763,494 -127103,O=c1nc(N/N=C/c2c[nH]c3ccccc23)cn[nH]1,0,0.52929956,5472 -127106,CCn1c(O)c(/C=N/N=C/c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21,0,0.8749968,220 -127112,O=C(NN1C(=O)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.19513246,18931 -127129,NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3,0,0.7321792,1721 -127144,COc1ccc(C(=O)NNC(=O)C2CCCN(C3CC(=O)N(c4ccccc4)C3=O)C2)cc1,0,0.069888696,28080 -127152,COc1ccc(/C=C2/C(=N)N3C(=NC2=O)Sc2cc(S(C)(=O)=O)ccc23)cc1OC,0,0.38975394,9236 -127154,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1,0,0.4401225,7640 -127164,O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,1,0.67762077,2575 -127170,O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1,0,0.6635256,2822 -127174,Cc1ccc(-c2[nH]c3cc(C(=O)NCCCn4ccnc4)ccc3c(=O)c2O)cc1,0,0.37526315,9766 -127184,O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.26883167,14313 -127186,COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccoc1C,0,0.06579229,28279 -127188,Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)c(=O)[nH]c2c1,0,0.14839692,22476 -127192,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC(C)(C)C)c3ccncc3)n2)o1,0,0.0665659,28246 -127197,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08751781,27052 -127199,CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1,0,0.18268164,19825 -127202,COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1,0,0.36348894,10169 -127205,CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1,1,0.61615735,3675 -127209,O=C(Nc1ccccc1)NC1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1,0,0.21336055,17664 -127210,O=C(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1)Nc1ccc2c(c1)OCO2,0,0.06512425,28311 -127214,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1,0,0.124185346,24351 -127216,COc1ccc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc1CO,0,0.5554001,4911 -127222,Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.49826482,6228 -127223,O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1,0,0.6041197,3897 -127227,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.0840524,27282 -127235,O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.30980402,12379 -127238,O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1,0,0.15882927,21665 -127266,Nc1nnn(CC(=O)N/N=C/c2ccncc2)n1,0,0.105079345,25799 -127270,CC1Cc2cc(/C=C3/SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1,0,0.5727378,4543 -127272,COc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1,0,0.11356087,25158 -127275,Cc1ccc(-c2[nH][nH]c(=O)c(=O)c2N=Nc2ccccc2)cc1,0,0.43173388,7874 -127278,O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccncc1,0,0.057677865,28603 -127287,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1,0,0.44650355,7474 -127291,O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1,0,0.18180507,19900 -127297,COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CCC(=O)NCc1ccco1,0,0.14479136,22778 -127298,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0,0.08922157,26952 -127302,COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC(=O)O,0,0.40649217,8671 -127310,O=C(CC1NC(=S)NC1=O)c1ccc(Cl)cc1,0,0.41052175,8518 -127319,CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]c(=S)[nH]c4c23)CO1,0,0.82074726,637 -127321,O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCOCC1,0,0.28771713,13355 -127325,O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc12,0,0.7219389,1875 -127338,CCn1nc(C)c(/C=N/NC(=O)Cn2nnnc2N)c1C,0,0.15676552,21827 -127340,O=C(NN1C(=O)CSC1=S)c1cccnc1,0,0.20725594,18087 -127353,Cc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4cccs4)n3n2)cc1,0,0.49311987,6344 -127357,CCCCn1c(O)c(C(=O)/C=C/c2c[nH]c3ccccc23)c(=O)[nH]c1=O,1,0.5247843,5581 -127359,COc1ccc(Cn2c(-c3ccco3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.4655119,6971 -127381,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1,0,0.25772318,14923 -127384,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccncc2)C3=O)cc1,0,0.17744616,20207 -127390,O=c1cnnc(N/N=C/c2ccc3c(c2)OCO3)[nH]1,0,0.21672948,17447 -127391,Nc1c(C(=O)O)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12,0,0.8787653,203 -127403,Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1,0,0.60547036,3870 -127420,O=C(NC1CCCCC1)c1ccc(-n2cnnn2)cc1,0,0.15071349,22281 -127423,Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O,0,0.64497215,3124 -127435,Cn1c(=O)oc2cc(S(=O)(=O)NCc3cccnc3)ccc21,0,0.12901877,24004 -127439,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.37656456,9705 -127444,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1cccs1,0,0.2850997,13478 -127445,Cc1csc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)c(C)c2)n1,0,0.49109638,6382 -127446,O=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1,0,0.58561116,4286 -127455,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1,0,0.13285078,23704 -127457,O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)OCO2,0,0.3419269,10996 -127458,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccsc3)[nH]c2c1,0,0.36008808,10306 -127462,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2,0,0.091902845,26766 -127464,Cc1ccccc1-n1c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.33235243,11378 -127465,COc1ccc2[nH]c(C)c(C(=O)CN(C)CC3OCCO3)c2c1,0,0.22779937,16768 -127466,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1,0,0.41245568,8460 -127467,Cc1cnc(NC(=O)c2sc(Nc3ccccc3)nc2N)o1,0,0.4117164,8489 -127470,O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCO3)c1ccncc1,0,0.65000397,3018 -127471,NC(=S)N/N=C1\CC(c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21,0,0.6234157,3535 -127472,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1,0,0.22883384,16692 -127473,Nc1c(Cl)ncnc1N/N=C/c1cccnc1,1,0.52181196,5636 -127476,O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.24580042,15623 -127480,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.34115836,11022 -127484,COc1cccc(/C=N/Nc2ncnc3c2[nH]c2ccc(C)cc23)c1OC,0,0.84329635,432 -127487,COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3cccnc3)nc3ccccc3c2=O)cc1,0,0.3126963,12260 -127493,Cn1ncc2c(c(SCc3ccc(Cl)cc3Cl)nn2C)c1=O,0,0.48112997,6608 -127505,Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.20601302,18185 -127514,CCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1,0,0.4757611,6728 -127524,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccco1,0,0.4182914,8288 -127528,COc1ccccc1NNC(=O)c1cccnc1Oc1ccccc1,0,0.35796085,10402 -127546,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1,0,0.2701101,14243 -127554,COc1ccc(OCC(O)CNC(=O)Nc2cccc3ccccc23)cc1,0,0.26901898,14302 -127570,O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1ccc(F)cc1,0,0.7772074,1141 -127582,Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccc(F)cc3)c(N)c12,1,0.9182667,56 -127594,Cc1[nH]c(C)c2c(=O)[nH]ncc12,0,0.23251905,16455 -127598,Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)no1,0,0.38874555,9274 -127601,Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)no1,0,0.4334369,7821 -127603,CN1CCN(C(=O)c2ccc(-c3cccs3)s2)CC1,0,0.18863076,19403 -127605,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCCC2)s1,0,0.46714568,6932 -127608,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCC2)s1,0,0.46382967,7014 -127611,O=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCCO3)CCCCC1,0,0.14881545,22442 -127623,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCO2,0,0.22069876,17181 -127626,O=S(=O)(c1cccc(F)c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1,0,0.44349158,7556 -127633,COc1ccccc1C1CCN(C(=O)c2cnn(-c3ccccc3)c2C)CC1,0,0.32041425,11911 -127639,CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1,0,0.1850405,19670 -127640,c1ccc(-c2ncc(CN3CCN(c4ccccn4)CC3)[nH]2)cc1,0,0.39393952,9077 -127644,O=C(Nc1cccnc1N1CCOCC1)c1cccs1,0,0.20760752,18066 -127650,Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1cccc2ccccc12,0,0.54428595,5149 -127660,O=C(CSc1cccs1)Nc1ccc(Cl)cc1,0,0.4023121,8783 -127666,Cc1nccc(-c2cccc(NC(=O)c3ccccc3Cl)c2)n1,0,0.7371442,1637 -127669,N#C/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1,0,0.28011975,13725 -127677,O=C(Nc1nnc(C2CC2)s1)c1cccnc1Oc1ccc(Cl)cc1,0,0.39474204,9051 -127679,CSc1nc(C)nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)n1,0,0.57730436,4438 -127684,COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)c1ccccn1,0,0.23326778,16410 -127690,O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1,0,0.34818506,10757 -127691,CSc1sc(C(=O)N2CCOCC2)c(-c2cccs2)c1C#N,0,0.31486803,12167 -127692,CSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N,0,0.45561033,7230 -127696,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1,0,0.7029668,2171 -127705,CC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1,0,0.35029155,10685 -127715,O=C(O)CC1(CC(=O)NCc2csc(-c3cccs3)n2)CCCCC1,0,0.1703277,20771 -127723,Cc1nn(-c2ccccc2)nc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1,0,0.7389287,1606 -127726,Cn1c(=O)c2c(O)c(C=NCc3ccccc3)c(=O)n(C)c2n(C)c1=O,0,0.3968164,8978 -127737,Cc1cc(C)n2ncc(/C(N)=N/OC(=O)c3ccccc3F)c2n1,0,0.45158535,7332 -127741,Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)no1,0,0.40788755,8621 -127745,COCc1cc(=O)[nH]c(-c2csc(C)n2)n1,0,0.24806032,15489 -127746,O=C(O)C1CCc2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c21,0,0.33976176,11090 -127749,O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC1CCCCC1,0,0.15414236,22016 -127766,Cc1noc(C)c1NC(=O)NCCN1CCN(Cc2ccccc2)CC1,0,0.14781758,22516 -127771,O=C(NCc1ccco1)c1ccc2c(c1)CCO2,0,0.13643306,23448 -127778,Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2,0,0.445075,7517 -127793,CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1,0,0.30091572,12754 -127803,Fc1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc1,0,0.25148278,15296 -127805,Cc1cn(CCC(=O)Nc2ccccc2N2CCOCC2)c2ccccc12,0,0.34426707,10908 -127817,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=S(C)(=O)c1ccccc1,0,0.32487407,11705 -127821,Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)CC1,0,0.18865722,19400 -127824,CC(=O)Nc1cccc(OCCCNC(=O)C2CCC2)c1,0,0.14976601,22350 -127825,Cc1c(C(=O)N(Cc2ccccc2)Cc2cccnc2)cnn1-c1ccc(F)cc1,0,0.5005162,6181 -127826,Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(F)cc1,0,0.6059255,3862 -127827,COc1cccc2c1c(NC(=O)c1cc(C)on1)nn2C,0,0.24177511,15875 -127832,Cc1cnc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cn1,0,0.23633999,16223 -127834,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.7605722,1312 -127835,Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1,0,0.56624055,4663 -127841,c1ccc(-c2ccc(-c3ccccn3)s2)nc1,0,0.3385175,11142 -127845,O=C(c1ccccc1)c1ccc2c(c1)OCCCO2,0,0.3499577,10697 -127848,O=c1cc(CSCc2ccc(Cl)cc2)[nH]c(=O)[nH]1,0,0.33649403,11222 -127851,C=CCn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O,0,0.20943181,17924 -127870,O=C(NNC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2,0,0.3657517,10098 -127873,CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1,0,0.7099636,2069 -127878,CN(C)/C=C1\N=C(c2cccnc2Oc2ccc(Cl)cc2)OC1=O,0,0.74115384,1576 -127881,Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12,0,0.541376,5205 -127882,Cc1ccc(-c2cc(-c3c(C)nn(C)c(=O)c3N)[nH]n2)cc1,0,0.4518908,7321 -127893,Cc1cc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2nn1,0,0.4146949,8383 -127898,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCCO2,0,0.2416502,15883 -127899,Cc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1,0,0.8087469,755 -127907,N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.8074231,763 -127916,CC(=O)Nc1cccc(OCCCNC(=O)c2cccc3ccccc23)c1,0,0.34508204,10873 -127922,O=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1,0,0.28783914,13348 -127923,O=C(O)CC1(CC(=O)NCc2cc(F)cc3c2OCOC3)CCCCC1,0,0.22495022,16937 -127924,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCOCC1,0,0.07518156,27812 -127927,O=S(=O)(Cc1noc(-c2ccccc2Cl)n1)c1ccccn1,0,0.4288971,7970 -127932,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1,0,0.21456036,17585 -127935,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccco1,0,0.20348482,18364 -127936,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCOCC1,0,0.19407514,18993 -127937,COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)o1,0,0.10998912,25434 -127941,O=C(O)CC1(CC(=O)NCc2ccncc2)CCCCC1,0,0.1371115,23398 -127947,O=C(c1ncc[nH]1)c1cccs1,0,0.2579761,14903 -127951,O=C(O)c1nccnc1C(=O)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1,0,0.42811415,7999 -127963,Cn1c(SCc2cc(=O)[nH]c(C(C)(C)C)n2)nnc1C(F)(F)F,0,0.2779316,13833 -127973,CN1c2ccccc2C(=O)/C(=C\Nc2ncccn2)S1(=O)=O,0,0.31938234,11957 -127976,CCCc1ccc(OCc2ccccc2)c2c(=O)cc(C(=O)OCC)oc12,0,0.40669814,8662 -127980,Cn1ncc(C(=O)N=S(C)(=O)c2ccccc2)c1[N+](=O)[O-],0,0.23487507,16317 -127998,Cc1cc(C(=O)O)c(C)n1Cc1ccncc1,0,0.11559022,25003 -128001,CSc1n[nH]c(=O)n1C1CCCCC1,0,0.13639319,23451 -128006,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCOCC1,0,0.4662518,6951 -128008,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCCC1,0,0.49603003,6279 -128011,O=C1Nc2ccccc2/C1=C/c1cnc(-c2ccccc2)[nH]1,0,0.85489035,341 -128013,CN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)C1c1ccccc1,0,0.2777609,13844 -128017,Cc1cc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.3619967,10228 -128026,O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNC(=O)c1ccccc1,0,0.10000627,26199 -128027,O=C(/C=C/c1ccccc1)Nc1cccnc1Oc1ccccc1F,0,0.6530113,2977 -128029,O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)N1,0,0.612004,3753 -128035,COC(=O)/C(=C\Nc1ccc(Oc2ccc(F)cc2F)nc1)NC(=O)c1ccccc1,0,0.42597023,8051 -128046,COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1,0,0.9006016,106 -128050,Cc1nc(-c2cc(C#N)c(Sc3ccc(Cl)cc3Cl)nc2C)cs1,0,0.81883967,654 -128055,CCOC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1,0,0.1184402,24764 -128063,O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccco1,0,0.55492455,4922 -128067,CC(=O)N1CCc2ccc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)cc21,0,0.42886615,7971 -128071,O=C(Oc1ccc(-c2csnn2)cc1)c1cccs1,0,0.1850295,19671 -128072,Cc1nn(-c2ccccc2)c(C)c1-c1nnc(-c2c(C)nn(-c3ccccc3)c2C)o1,0,0.6609749,2853 -128078,O=C(NCc1ccco1)c1ccc(-c2csnn2)cc1,0,0.19736914,18774 -128081,S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CC2CCC1C2,0,0.2898975,13245 -128082,O=C(Oc1cc(Cl)cc(Cl)c1)c1cnc2n(c1=O)CCS2,0,0.2941516,13049 -128087,O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O,1,0.6238547,3529 -128101,O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1,0,0.7143623,2013 -128103,C(=N/Nc1ccccc1)\c1nc2ccccc2s1,0,0.6810316,2518 -128104,Clc1cccc(Cl)c1Cn1nnc(N2CCCC2)n1,0,0.32503954,11694 -128109,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NN1CCOCC1,0,0.19531082,18918 -128113,c1csc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1,0,0.51759154,5747 -128115,Cc1ccc(N/N=C(\C#N)C(=O)c2ccsc2)cc1,0,0.5769897,4448 -128121,COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C#N,1,0.54708433,5080 -128126,CSc1nc(C=Nc2ccccc2Cl)c(O)n1Cc1cccc(Cl)c1,0,0.83248854,518 -128129,N/C(=N\OC(=O)c1cccs1)C1(c2ccc(Cl)cc2Cl)CC1,0,0.4562161,7217 -128130,c1ccc(-c2ccc3nnnn3n2)cc1,0,0.25463828,15092 -128131,O=c1[nH][nH]c2ccccc2c1=O,0,0.20138696,18493 -128132,Nc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)n1,0,0.35532862,10498 -128135,O=c1nc(-c2ccccc2)nc(-c2ccccc2)[nH]1,0,0.459749,7116 -128137,Cc1cc(=O)[nH]c(-c2cccs2)n1,0,0.2924921,13137 -128152,Cc1ccc(C)n1CCN1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.23255895,16452 -128164,COC(=O)c1sccc1NC(=O)C1CC(C)=C(C)CC1C(=O)O,0,0.19497268,18939 -128165,O=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccncc1,0,0.22105214,17160 -128167,CC1=C(C)CC(C(=O)NCc2ccccn2)C(C(=O)O)C1,0,0.12710252,24136 -128177,O=C(Cn1nnc(N2CCCC2)n1)N/N=C/c1ccc(Cl)cc1,0,0.24570791,15630 -128179,O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2Cl)s1)c1ccccc1,0,0.29993054,12805 -128180,Clc1ccc(SCc2csc(N3CCOCC3)n2)cc1,0,0.44725215,7454 -128192,COc1ccc(C(=O)CN2CCN(c3cc(C)nc4ccccc34)CC2)cc1,0,0.70630974,2117 -128195,Cc1c(C(=O)c2ccccc2)oc2ccc3ccccc3c12,0,0.83838224,473 -128201,Cc1ccccc1C(=O)Nc1cc(-c2cc(C(C)(C)C)oc2C)nn1C,0,0.58479065,4299 -128204,Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/Nc1ccccc1,1,0.8388125,469 -128207,COc1ccc(CCNC(=O)C(Sc2ccccn2)c2ccccc2)cc1OC,0,0.24244475,15829 -128208,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1ccccn1)c1ccccc1,0,0.6322762,3347 -128211,O=C(N/N=C\c1coc2ccccc2c1=O)c1ccco1,0,0.4989528,6214 -128218,O=C(NCc1cccc(Cl)c1)c1ccc(-c2csnn2)cc1,0,0.30913913,12397 -128232,CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1,0,0.42879722,7972 -128242,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C1CC1,0,0.19200477,19142 -128262,N/C(=N\OC(=O)C1CC1)c1ccc([N+](=O)[O-])s1,0,0.25622234,15010 -128270,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCCC1,0,0.32983342,11484 -128277,c1ccc(-c2nc(-c3ccc(-c4ccon4)s3)no2)cc1,0,0.49566787,6283 -128278,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1N1CCCCC1,0,0.69034225,2358 -128289,CCOC(=O)c1csc(-c2ccc3c(c2)CCO3)n1,0,0.41941148,8246 -128290,COc1ccc(OCc2nc(-c3ccc(F)c(F)c3)cs2)cc1,0,0.55795866,4863 -128293,Cc1cc(C)cc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1,1,0.6778354,2570 -128295,CSc1nc(N)nc(C2CC2)n1,0,0.113237776,25186 -128300,NC(=S)N/N=C1\CCOc2ccc(Cl)cc21,0,0.23797637,16114 -128309,N#CCCN(Cc1cccnc1)C(=S)NC1CC2C=CC1C2,0,0.18610159,19586 -128310,COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1,1,0.6868212,2431 -128312,O=C(CCn1cnc2ncccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.3402482,11070 -128314,Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N,1,0.26062253,14759 -128319,O=C(Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.40906015,8575 -128320,O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccccc1,0,0.07616309,27764 -128321,Cc1ccc2cc(NC(=O)Cc3ccccc3)ccc2n1,0,0.49347273,6336 -128325,COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2cccs2)o1,0,0.5608482,4794 -128329,Cc1ccc(-c2ncns2)cc1,0,0.27932495,13764 -128330,Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1,0,0.379001,9613 -128331,CSc1nnc(CCCCCCCCc2nnc(SC)o2)o1,0,0.42253727,8144 -128332,O=C(NC1CCN(C(=O)C2CCCCC2)CC1)c1ccccc1,0,0.086719155,27112 -128346,O=C(Nc1ccc(N2CCOCC2)nc1N1CCOCC1)c1cccc(C(F)(F)F)c1,0,0.4253902,8066 -128348,O=[N+]([O-])c1ccc(N2CCCC2)nc1N1CCCC1,0,0.32803833,11573 -128351,S=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1,0,0.21546845,17529 -128353,Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.49246225,6355 -128361,COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1,0,0.54988205,5016 -128382,O=C(NCCSCc1ccc(Cl)cc1)c1cccs1,0,0.33505112,11276 -128386,Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)c1,0,0.64631844,3088 -128387,O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1cccs1,0,0.57155097,4567 -128388,O=c1[nH]oc2cc(Cl)ccc12,0,0.3735976,9830 -128391,Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12,0,0.10757553,25629 -128401,Clc1cccc(-c2nnc(-c3ccno3)o2)c1,0,0.3673454,10050 -128405,CC1CC(=O)NN=C1c1cccs1,0,0.28963593,13262 -128411,Cc1cc(C)n(NC(=S)NC2CCCCC2)c(=O)c1C#N,0,0.29296425,13106 -128415,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(-c2ccsc2C(=O)OC)o1,0,0.61261666,3741 -128426,CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1,0,0.28845638,13319 -128432,O=c1onc(-c2ccc(Cl)cc2Cl)n1-c1cccnc1,0,0.55504286,4919 -128441,Cc1ccccc1CO/N=C/c1[nH]ncc1Br,0,0.41993532,8223 -128442,O=c1onc(-c2cccnc2)n1-c1ccccc1F,0,0.46939927,6884 -128445,FC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.84560937,416 -128446,Cc1onc(-c2ccccc2)c1C(=O)N1CCCN2C(=O)c3ccccc3C21,0,0.6226508,3550 -128459,CC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O,0,0.37217054,9885 -128464,O=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1,0,0.3569647,10440 -128467,Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1,0,0.23396622,16373 -128470,COc1ccccc1NC(=S)NC1CCCCCCCCCCC1,0,0.21036394,17853 -128486,O=C1CSC(=Nc2cccc(Cl)c2Cl)N1Cc1cccnc1,0,0.67624915,2596 -128494,Cc1ccc(Cl)cc1NC(=S)N/N=C/c1cccc2ccccc12,1,0.8163721,681 -128513,CCOc1ccc(N2CSC(=S)N(c3ccc(OCC)cc3)C2)cc1,0,0.4814002,6602 -128521,CSC1=NC(C)N2C(SC)=NC(C)N12,0,0.16656905,21076 -128523,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccs1,0,0.60752046,3829 -128540,N#CCCN(Cc1ccncc1)C(=S)NC1CC2C=CC1C2,0,0.21162206,17778 -128541,COc1ccc(N/N=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.48862395,6437 -128551,Brc1ccc2[nH]c3c(c2c1)CCC3,0,0.53827745,5283 -128553,Cn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S,0,0.6228974,3545 -128555,O=C(Nc1cccnc1Oc1ccc(Cl)cc1)c1cccc2ccccc12,0,0.7613653,1299 -128561,COc1ccccc1C1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.34388426,10916 -128564,COc1cccc(C2CCCCN(C)C2=O)c1,0,0.22433934,16965 -128566,CCCCC(C(=O)N/N=C/c1ccccn1)C(=O)N/N=C/c1ccccn1,0,0.43250164,7851 -128572,S=C(NCC1CC1)N/N=C/c1ccccc1Cl,0,0.28946134,13270 -128582,N#C/C(=C\c1ccc[nH]1)C(=O)N1CCCCC1,0,0.45894802,7147 -128583,N#C/C(=C\c1ccc[nH]1)C(=O)NCC1CCCO1,0,0.3559731,10480 -128585,S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1,0,0.3352901,11266 -128596,Cc1nc(-c2ccc(-c3ccon3)s2)no1,0,0.4946791,6312 -128600,CCOC(=O)c1csc(-c2snnc2C)n1,0,0.27130586,14166 -128602,O=C(c1ccccc1)C1CCN(C(=O)c2cccs2)CC1,0,0.09372036,26647 -128603,Cc1nnsc1C(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.06565599,28286 -128620,COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,0,0.38246146,9486 -128621,COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.35819483,10391 -128632,CC(C)(C)c1ccc(N=C2SCC(=O)N2Cc2cccs2)cc1,1,0.688882,2387 -128634,Fc1cccc(Cn2nnc(N3CCCCC3)n2)c1,0,0.19952936,18625 -128635,O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(Cl)cc1,0,0.44209063,7594 -128636,Cc1ccc(NC(=S)Nc2cc(C)on2)cc1,0,0.19636701,18830 -128653,Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.1869613,19517 -128654,Cc1nc(-c2ccc3c(c2)OCCCO3)cs1,0,0.28699422,13388 -128658,O=C(Nc1ccc2ccccc2c1)N1CCCN(CCOc2ccccc2)CC1,0,0.25941467,14832 -128661,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/C=C/c1ccccc1,0,0.6250041,3509 -128672,Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1,0,0.2997697,12816 -128673,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.66405284,2805 -128677,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccc1,0,0.3809257,9539 -128680,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCOCC1,0,0.123278774,24427 -128693,S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2,0,0.5148069,5827 -128698,S=C(Nc1ccccc1)N1CCC(C2CCN(C(=S)Nc3ccccc3)CC2)CC1,0,0.32747826,11593 -128706,CSc1sc(C(=O)NC(=O)NCc2ccncc2)c(C)c1-c1ccon1,0,0.40069464,8844 -128708,COC(=O)c1sc(SC)c(-c2ccon2)c1C,0,0.48767993,6465 -128711,O=S(=O)(Oc1ccccc1N1CCCCC1)c1ccccc1,0,0.4005279,8854 -128712,C#CCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO,0,0.20871834,17982 -128713,Cc1ccc(S(=O)(=O)CCSc2nccn2C)cc1,0,0.27058765,14212 -128715,Cc1nn(C)c2ncc(C(N)=O)c(Oc3cccnc3)c12,0,0.40554065,8701 -128716,O=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12,0,0.6340842,3312 -128717,Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,1,0.6073647,3833 -128719,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)cc1,0,0.092893936,26710 -128720,O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1ccc(Cl)cc1,0,0.5940923,4099 -128723,Cn1nc(-c2ccccc2)cc1NC(=O)c1cccs1,0,0.3099907,12371 -128737,CC(O)[C@H]1CNC(=O)C(=O)N1CC1(c2ccccc2)CC1,0,0.13024694,23897 -128744,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.3602603,10302 -128748,CSc1sc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c2c1C=CCC2,0,0.1623011,21409 -128750,CSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2,0,0.2062711,18165 -128751,O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)Cc1ccco1,0,0.2867064,13399 -128753,CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O,0,0.3002194,12793 -128755,O=C(CSC1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)NNC(=O)c1ccc(Cl)cc1,0,0.13810484,23311 -128756,COC(=O)c1ccc(C#Cc2ccccc2)o1,0,0.29465252,13027 -128757,CC(C)(C)CN1C(=O)C(=O)NC[C@H]1Cc1cccc2ccccc12,0,0.41796106,8294 -128765,CCCCN1C(=S)NC[C@@H]1Cc1cccc2ccccc12,0,0.33723477,11189 -128775,Cc1noc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1[N+](=O)[O-],0,0.3957869,9021 -128777,Cc1cc(NNC(=O)c2cccc(C(F)(F)F)c2)nc2c1c(C)nn2C,0,0.5067596,6021 -128785,Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccccc2)n1C,0,0.4464944,7475 -128789,O=C(Oc1ccccc1)c1cccnc1Oc1ccccc1,0,0.27451262,14010 -128790,COc1ccc(CCNCC(O)Cn2ccc3ccccc32)cc1OC,0,0.29919553,12836 -128792,CC1c2ccsc2CCN1S(=O)(=O)c1cccs1,0,0.27527508,13973 -128799,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,0,0.38972607,9240 -128802,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCSCC1,0,0.26965573,14269 -128803,c1ccc(-c2csc3ncnc(NCc4ccccn4)c23)cc1,0,0.67283285,2654 -128804,CSc1nc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2s1,0,0.49118888,6378 -128807,O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)sc1ccccc12,0,0.55741024,4877 -128814,CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1,0,0.6867515,2433 -128818,CCOC(=O)c1c(NC(=S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2,1,0.23721686,16165 -128819,Cc1ccc(N2CC(=O)N(NC(=O)CN3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.17248222,20609 -128820,O=C(CN1CCOCC1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O,0,0.1616495,21457 -128821,O=C1C2=C(CCCC2)C(=O)N1CNc1ccccc1,0,0.25340903,15167 -128827,c1ccc(-c2[nH]ncc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.58330405,4331 -128833,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1,0,0.327528,11589 -128836,c1ccc(N2CC3CCc4ccccc4C3=N2)cc1,1,0.40207106,8794 -128837,O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1,0,0.18102887,19956 -128843,CC1c2ccsc2CCN1C(=O)NC(=O)c1ccc(Cl)cc1,0,0.27330738,14073 -128852,O=C1NC[C@H](c2ccccc2)N(CCc2cccc(F)c2)C1=O,0,0.24989723,15388 -128856,Cc1nc(C)c(-c2ccnc(/N=C/NO)n2)s1,0,0.22254309,17070 -128864,O=c1/c(=C/c2ccccc2)sc2nnc(-c3cccs3)n12,0,0.3487542,10742 -128893,Cc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1,0,0.26954323,14274 -128895,Cc1nc(-c2ccccn2)nc(N2CCOCC2)c1Cl,0,0.41428605,8394 -128897,O=[N+]([O-])c1ccc(OCc2cn([C@@H](CO)c3ccccc3)nn2)c(Br)c1,0,0.42975536,7934 -128898,C[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1,0,0.8149365,694 -128905,O=C(c1ccccc1Cl)N1CCC(n2cccc2)CC1,0,0.11973687,24661 -128906,Cn1c(=O)c(/C(N)=N/OC(=O)c2ccccc2)cn(-c2ccccc2)c1=O,0,0.35704547,10436 -128912,O=C(c1ccc(F)cc1)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.393485,9093 -128915,Cc1ccc(C(=O)CSc2nc3ccc(C(=O)NCCN4CCCCC4)cc3c(=O)[nH]2)cc1,0,0.22834408,16727 -128916,Cc1ccc(-c2csc3nc4cc(C(=O)NC5CCC(O)CC5)ccc4c(=O)n23)cc1,0,0.42770204,8010 -128917,NC(=O)c1ccc2c(=O)n3c(-c4cccs4)csc3nc2c1,0,0.3432169,10948 -128918,Cc1ccc(-c2csc3nc4ccc(C(=O)NCCO)cc4c(=O)n23)cc1,0,0.5249944,5575 -128931,O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2CCCCC2)C1=O,0,0.30527428,12574 -128935,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2,0,0.27001703,14248 -128936,CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0,0.7074369,2094 -128937,O=C(NCc1cccnc1)C1CCC(c2ccc(Cl)cc2)CC1,0,0.19774212,18746 -128938,O=C1NC[C@H](c2ccccc2)N(CC2CCCCC2)C1=O,0,0.18768862,19465 -128941,O=C1NC[C@H](c2ccccc2)N(CCc2cccc3ccccc23)C1=O,0,0.2709275,14185 -128946,N/C(CC1CC1(Cl)Cl)=N\OC(=O)c1ccccc1,0,0.22020528,17214 -128952,Cc1ccc(CNC(=O)c2ccc3c(=O)n4c(-c5ccc(C)cc5)csc4nc3c2)cc1,0,0.57129616,4575 -128959,N/C(CN1CCCCC1)=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1,0,0.31117773,12321 -128968,N/C(CSc1ccccn1)=N\OCc1c(Cl)cccc1Cl,0,0.41517296,8366 -128980,Cc1nn(C)c(Sc2ccccn2)c1[N+](=O)[O-],0,0.21749265,17395 -128983,O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1cccs1,0,0.36035138,10299 -128996,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,0,0.35046154,10680 -129001,CN1CCN(CC(=O)NN2CC(=O)N(c3ccc(F)cc3)CC2=O)CC1,0,0.12780382,24079 -129004,CCn1c(CN2C(=O)CSc3ccccc32)n[nH]c1=S,0,0.29509017,13012 -129006,Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCCC3)c12,1,0.734943,1679 -129007,Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCOCC3)c12,1,0.71548605,1985 -129010,Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1,0,0.23435079,16351 -129013,CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C,0,0.21396488,17623 -129014,Cc1ccc(S(C)(=O)=NC(=O)c2cc(C)on2)cc1,0,0.2556982,15037 -129015,CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,0.37362176,9829 -129017,COC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O,0,0.2370558,16179 -129018,Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(OC(F)(F)F)cc1,1,0.5154632,5806 -129021,COC(=O)c1scc2c(Oc3ccccc3)cc(C(F)(F)F)nc12,0,0.58652914,4261 -129023,O=C(NCc1ccncc1)C1CCC(c2ccc(Cl)cc2)CC1,0,0.13541926,23520 -129024,c1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1,0,0.6616662,2842 -129027,N=c1c2c3c(sc2ncn1N)CCC3,0,0.3388133,11128 -129028,Cn1c2ccccc2n2c(=O)cc(-c3ccccc3)c(C#N)c12,0,0.79081565,961 -129029,O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccnc1,0,0.23535654,16287 -129030,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCOCC1,0,0.10923634,25505 -129031,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCCC1,0,0.120465994,24618 -129032,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCC1,0,0.11842153,24765 -129034,Nc1sc(-c2ccccc2)cc1-c1n[nH]c(=S)n1C1CCCCC1,1,0.5594014,4832 -129036,O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1cccs1,0,0.35203192,10621 -129039,c1ccc2c(c1)SCc1nnc(-c3ccncc3)n1-2,0,0.18607594,19589 -129041,O=C(Oc1ccccc1N1CCOCC1)c1sccc1Br,0,0.2654774,14506 -129044,Cn1c(CSCCOc2ccccc2)n[nH]c1=S,0,0.20196508,18453 -129049,COc1ccc(C(=O)N=S2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.1812429,19943 -129051,S=c1[nH]nc2n1CCCN2,0,0.14139648,23061 -129054,Cc1cc(-c2ccccc2C(=O)NC2CCCCC2)on1,0,0.16185296,21443 -129057,Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2cccc3ccccc23)o1,0,0.57154906,4569 -129058,CC(C)c1ccc(NC(=O)C2=NNC(=O)CC2)cc1,0,0.32349116,11759 -129063,c1ccc(CN2CCC3(CC2)Nc2ccccc2S3)cc1,0,0.19088802,19233 -129068,S=c1c2c(nc3nc[nH]n13)CCC2,0,0.22766005,16774 -129072,O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1,0,0.26724777,14411 -129079,O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1,0,0.20082358,18536 -129082,Cc1cc(C(=O)NC2Cc3ccccc3C2)c(C)o1,0,0.3611029,10271 -129088,C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2,0,0.40478697,8715 -129090,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.5103606,5931 -129093,c1ccc2c(c1)CCCN2c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.36119792,10266 -129096,O=C(c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1,0,0.27346218,14064 -129100,O=S(=O)(CCN1CCSCC1)c1ccccc1,0,0.40463156,8720 -129110,O=C(/C=C/c1cccc2ccccc12)N1CCOCC1,0,0.4139489,8408 -129111,O=C(c1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.14038403,23131 -129114,CCc1ccccc1Cn1c(=O)oc2cccnc21,0,0.2763952,13921 -129116,CC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.4166357,8328 -129119,OC(CNCCNc1ncccc1C(F)(F)F)Cn1ccc2ccccc21,0,0.31531236,12147 -129127,O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1,0,0.53900033,5264 -129131,c1ccc(Cn2cc(CNc3ccccc3)nn2)cc1,0,0.34701344,10805 -129132,C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.19375551,19022 -129133,O=C(OCc1cn(Cc2ccccc2)nn1)c1ccccc1,0,0.29463825,13029 -129135,CC[C@@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1,0,0.09475244,26574 -129139,C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1,0,0.19524072,18923 -129140,CC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1,0,0.50771,6002 -129141,C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.36816677,10030 -129142,CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nnc([C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.5582324,4855 -129143,C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1,0,0.21260592,17717 -129144,c1ccc(Cn2nnc(CNc3ccccc3)c2-c2c(CNc3ccccc3)nnn2Cc2ccccc2)cc1,0,0.66660213,2761 -129145,c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1,0,0.33604294,11242 -129148,O=C(NCc1csc2ccc(Cl)cc12)Nc1ccccc1,0,0.44309384,7564 -129155,N#C/C(=C\c1c(Cl)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N,1,0.6951636,2293 -129157,CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1,0,0.61965764,3603 -129159,Cc1cccc(C)c1NC(=O)CSC(=O)c1sc2ccccc2c1Cl,0,0.284158,13513 -129166,CSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.35061225,10671 -129169,O=C(NC(=S)N1CCCCC1)c1csc([N+](=O)[O-])c1,0,0.13864958,23273 -129171,CC(C)(C)c1csc(Sc2ncccc2[N+](=O)[O-])n1,0,0.36979768,9963 -129195,Fc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1,0,0.098060794,26346 -129201,CC1(C)OC(=O)C(=CNNc2c(Cl)cc(Cl)cc2Cl)C(=O)O1,0,0.6060387,3860 -129205,O=c1cc(-c2ccc(Cl)cc2)oc(=O)[nH]1,0,0.3920632,9143 -129208,C/C(=N\OC(=O)Nc1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C,0,0.5710063,4581 -129213,CC(=O)N1CCC(C2=NNC(=O)C2N=Nc2ccc(Cl)cc2)CC1,0,0.1193392,24693 -129218,Cn1cc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)n1,0,0.27398404,14034 -129227,COC(=O)c1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)n1C,0,0.117694095,24830 -129228,COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C,0,0.24626727,15594 -129229,Cc1nnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)s1,0,0.16606455,21117 -129247,Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)s2)cs1,0,0.12823428,24053 -129254,Cc1csc2c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc12,0,0.56575316,4674 -129259,O=c1[nH]nc(SCc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2,0,0.42890373,7969 -129266,O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,0,0.17441607,20450 -129277,Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1,0,0.19613679,18852 -129278,Cc1ccc(S(=O)(=O)NC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1,0,0.2777829,13841 -129279,O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1,0,0.16562146,21153 -129288,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC1CCSC1,0,0.25296158,15202 -129289,Cc1nn(C)c(C)c1NC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.22725852,16805 -129291,CC1(C)CCc2cc(-c3ccnc(=S)[nH]3)ccc2O1,0,0.46331432,7030 -129292,O=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.56227624,4744 -129293,CSc1sc(-c2ccnc(SCCS(C)(=O)=O)n2)c(-c2ccccc2)c1C#N,0,0.79796565,871 -129295,CSc1sc(C(=O)NC(=O)NCc2cccnc2)c(C)c1-c1ccon1,0,0.5043905,6079 -129298,Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2cccc(C(F)(F)F)c2)s1,0,0.7334093,1703 -129303,C=CCNC(=O)CSc1ncc2c(n1)-c1c(csc1SC)CC2,0,0.55219775,4969 -129310,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,0,0.34410167,10911 -129313,O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccccc1,0,0.40774626,8629 -129314,CC1c2ccsc2CCN1S(=O)(=O)c1ccccc1,0,0.26866418,14324 -129318,Cc1nc(C)c(-c2ccn(C(=O)NC(C)C)n2)s1,0,0.10804843,25598 -129323,O=C(Nc1ccccc1)N1CCCC1c1cccs1,0,0.2609005,14741 -129325,COc1ccc(OS(=O)(=O)c2c(C)noc2C)cc1,0,0.32752982,11588 -129335,c1ccc2oc(-c3ccn[nH]3)cc2c1,0,0.32341078,11766 -129338,O=C(Nc1ccc(Cl)cc1)N1CCCC(Cn2cccc2)C1,0,0.15808621,21715 -129351,Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCOCC2)c1O,0,0.6076681,3824 -129368,Cc1cc(N2C(=O)c3ccccc3C2=O)n(C)n1,0,0.34177807,11001 -129369,Cn1c(SCC(=O)c2ccccc2)nnc1C1COc2ccccc2O1,0,0.23095979,16552 -129370,Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C1COc2ccccc2O1,1,0.45120552,7336 -129385,O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2,0,0.2976157,12907 -129397,CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2,0,0.5090202,5970 -129398,O=C(CSCCOc1ccccc1)NCc1ccncc1,0,0.14287032,22950 -129401,CCOC(=O)c1c(NC(=O)c2cc(C)on2)c2cc([N+](=O)[O-])ccc2n1C,0,0.3909692,9186 -129402,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCC1CC1,0,0.16989194,20800 -129404,CCOC(=O)/C(C#N)=N/Nc1c(S(=O)(=O)Cc2ccco2)csc1C(=O)OC,0,0.4092034,8570 -129414,Cc1oc(C(C)(C)C)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.3594033,10341 -129415,Cc1cccc(Cl)c1NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.8149063,696 -129423,O=C(Nc1ccc(COc2ccccc2)cc1)Oc1ccccc1N1CCOCC1,0,0.50640756,6037 -129424,NC(=O)c1ccccc1OC1CCC1,0,0.23754072,16145 -129429,O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)C1CCC1,1,0.31329167,12232 -129437,CCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1,0,0.11011247,25424 -129439,Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12,0,0.5610372,4785 -129441,O=C(NC(=O)c1c(F)cccc1F)O/N=C1\CCCc2occc21,0,0.14283466,22954 -129444,C=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1,0,0.20938383,17930 -129445,Cc1cc(-c2onc(C)c2C(=O)Nc2ccc(C(F)(F)F)cc2)no1,0,0.3888273,9270 -129447,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(-c2ccccc2)cc1,0,0.54128975,5209 -129448,Fc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F,0,0.67235094,2663 -129465,Nc1n[nH]c(C2CC2)c1N=Nc1ccc(Cl)cc1,0,0.24847749,15464 -129481,O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1,0,0.8253876,596 -129491,CCOC(=O)c1cnc2c(c(C3CC3)nn2C)c1N1CCOCC1,0,0.2785944,13796 -129500,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl,0,0.5181583,5735 -129504,Cc1nc(-c2ccccn2)nc(SCC(=O)N2CCOCC2)c1Cl,0,0.17875566,20118 -129505,Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccc(F)cc2)c1Cl,0,0.785652,1025 -129507,O=c1[nH][nH]c(=S)n1C1CCCCC1,0,0.15669435,21837 -129508,O=[N+]([O-])c1cccnc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1,0,0.39819673,8934 -129514,CC(C)(C)S(=O)(=O)c1cnc(-c2cnccn2)nc1N,0,0.34866917,10745 -129520,Cc1nn(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c(C)c1[N+](=O)[O-],0,0.22599973,16870 -129522,Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1,0,0.3480667,10761 -129524,CC(C)n1c(=O)[nH][nH]c1=S,0,0.2687775,14317 -129537,O=C(NNC(=O)c1csc(-c2cccnc2)n1)Nc1ccc(Cl)cc1,0,0.3469777,10807 -129542,S=C(NCc1ccco1)N/N=C/c1cccnc1,0,0.322912,11792 -129547,Cc1ccc2nc(-c3ccc(-c4ccccn4)s3)cn2c1,0,0.7635724,1275 -129549,O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1,0,0.3879873,9306 -129556,Cc1cccnc1NC(=O)NC(=O)c1ccc(C(C)(C)C)s1,0,0.3362754,11232 -129565,Cc1ccc(Oc2ncccc2NC(=O)CC(CC(=O)O)c2ccccc2)c2c1CCC2,0,0.5415587,5202 -129567,Cc1cc(C)c(-n2c(SCc3nc4ccccc4s3)n[nH]c2=O)c(C)c1,0,0.7283634,1782 -129575,c1csc(-c2nc(CN3CCSCC3)cs2)c1,0,0.23651062,16214 -129578,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.14724435,22576 -129581,O=C(Nc1cccnc1Oc1ncnc2cc(Cl)ccc12)c1ccc(F)cc1,0,0.7334787,1702 -129588,N#C/C(=C\Nc1ccc(F)c(Cl)c1)C(=O)C1CC1,0,0.4283353,7991 -129601,CN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1,1,0.3504808,10679 -129602,Cc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br,0,0.42215678,8157 -129607,CS(=O)(=O)c1sc(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)c2c1C=CCC2,0,0.55411273,4939 -129611,CCOC(=O)c1cc(-c2csc(Nc3ccccc3Cl)n2)on1,0,0.57626325,4471 -129612,O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)ccc1=O,0,0.39452848,9058 -129613,COc1cccc(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)o2)c1,0,0.79388005,921 -129620,O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Oc2cccnc2)nc1,0,0.55472577,4927 -129624,S=C(NCCCN1CCOCC1)N1CCOCC1,0,0.098175555,26331 -129630,COc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.3044673,12600 -129633,O=C(NCc1cccnc1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F,0,0.57324356,4532 -129641,Cc1nc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cs1,0,0.118750535,24737 -129646,S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1cccnc1,0,0.29623306,12962 -129648,S=C(NC1CCCCC1)N1CCOCC1,0,0.09089873,26830 -129659,N#C/C(=C/c1cccs1)c1ccccn1,0,0.5820974,4355 -129662,Cc1nn(-c2ccccc2)nc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1,0,0.6438992,3137 -129678,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)s2)cs1,0,0.3877651,9316 -129679,CC1(C)c2ccccc2-n2c1cc1oc(=O)cc(O)c1c2=O,0,0.3812266,9528 -129688,Cc1ccc(C(=O)N2CCN(c3ncnc4c(C)csc34)CC2)cc1,0,0.5951358,4085 -129692,O=c1nc(Nc2ccccc2)oc2ccccc12,0,0.39504373,9041 -129695,Cc1nc(-c2ccc(S(=O)(=O)NCc3cccnc3)s2)cs1,0,0.2980961,12877 -129700,Cc1csc2c(NC3CCN(Cc4ccccc4)CC3)ncnc12,0,0.36424604,10145 -129701,Cc1csc2ncnc(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c12,0,0.52367675,5604 -129702,Cn1ncc2c(O/N=C(\N)c3ccc(C(C)(C)C)cc3)ncnc21,1,0.6384515,3232 -129703,CC(C)(C)NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1,0,0.2447493,15689 -129713,Cc1ccsc1C1CC(=O)Nc2ccccc2S1,0,0.3719898,9889 -129717,Cc1nnsc1C(=O)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.21605311,17489 -129720,Cc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)c2ccccc12,0,0.65880245,2887 -129724,COc1ccc2[nH]c(C(=O)N(Cc3ccccn3)Cc3ccccn3)cc2c1,0,0.515898,5792 -129729,Cn1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1-n1cccc1,0,0.26215693,14684 -129735,COC(=O)c1c(-c2snnc2C)n[nH]c1C,0,0.22342636,17019 -129738,Cc1cccc(Cl)c1NNC(=O)Nc1c([N+](=O)[O-])c(C)nn1C,0,0.34441096,10897 -129744,CSc1nc(C)nc(C2CC2)c1C#N,0,0.31722957,12057 -129749,CCn1nnnc1SCC(=O)NC1Cc2ccccc2C1,0,0.15243442,22162 -129756,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccco1,0,0.38421446,9434 -129771,O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2,0,0.8126928,720 -129773,S=C(NCCc1ccccn1)NC1CC2CCC1C2,0,0.21933962,17276 -129774,S=C(NC1CCCCC1)NC1CC2C=CC1C2,0,0.51010984,5945 -129777,COc1ccc2[nH]c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1,0,0.5430151,5173 -129781,CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1,0,0.3407629,11043 -129782,c1ccc(-c2noc(C3CCC3)n2)nc1,0,0.1575195,21768 -129783,COc1ccc2[nH]c(C(=O)NCc3ccc4c(c3)OCO4)cc2c1,0,0.5108458,5917 -129785,CCn1nc(C)c(Br)c1-c1nc(-c2ccc(C)cc2)no1,0,0.30033436,12782 -129824,O=C(C1CCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.35154462,10637 -129825,O=C(C1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.35553536,10495 -129831,CC(C)(C)c1ccc(C2=NC(=O)C(CC(=O)O)S2)cc1,0,0.4299838,7927 -129835,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(CCN2CCOCC2)CC1,0,0.24789734,15504 -129837,O=C(O)CC(CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1,0,0.19118232,19208 -129841,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.4782209,6668 -129842,c1ccc(Oc2cccc3cccnc23)nc1,0,0.36751956,10047 -129847,COc1ccc(-c2nnsc2N2C(=O)c3ccccc3C2=O)cc1,0,0.65801924,2898 -129856,Cc1cc(C)c2ccc(=O)n(CC(=O)N/N=C/c3ccccc3Cl)c2n1,0,0.5836977,4324 -129865,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCC1CC1,0,0.17966141,20057 -129869,Cc1nc2ccccn2c1-c1ccnc(=S)[nH]1,0,0.354245,10536 -129872,Cc1ccc(-c2csc(-c3cc(C)on3)n2)cc1,0,0.5313534,5436 -129881,c1ccc(-c2nnc(N3CCN(c4ccccc4)CC3)nc2-c2ccccc2)cc1,0,0.56140924,4764 -129884,CN1CCC(CNC(=O)Nc2csc3ccccc23)CC1,0,0.23235314,16470 -129888,Cc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12,0,0.73204774,1724 -129890,CCOC(=O)COc1nc(-c2ccco2)cc(-c2ccco2)c1C#N,0,0.70384425,2160 -129897,COC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)n1C,0,0.10082656,26135 -129902,Cc1onc(-c2c(Cl)cccc2Cl)c1CO/N=C(\C#N)c1c(Cl)cccc1Cl,0,0.49848008,6219 -129907,FC(F)(F)c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1,0,0.80590445,780 -129920,Cc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)no1,0,0.49015749,6397 -129924,CCn1nc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCCOC,0,0.09818457,26329 -129925,Cc1nc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1,0,0.28875697,13304 -129927,O=C(Cn1nnc(-c2cccs2)n1)NNC(=O)c1ccccc1Cl,0,0.12308137,24444 -129934,O=C1CCC(C(=O)Nc2ccccc2N2CCOCC2)=NN1,0,0.19467467,18957 -129936,COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c3ccccc23)ccc1N1CCOCC1,0,0.43199462,7866 -129942,COC(=O)c1sccc1NC(=O)C1CC1,0,0.174608,20428 -129948,CC1=CCC2C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)C2C1,0,0.19804603,18729 -129959,Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1-n1ccnc1,0,0.4677277,6924 -129968,COC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1,0,0.2833209,13558 -129972,COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)ccc1N1CCOCC1,0,0.442802,7574 -129973,CC(C)(C)c1cc(C(=O)NC2CC2)n(Cc2ccc(F)cc2)n1,0,0.39094293,9190 -129974,O=C(Nc1ccc(F)cc1F)N1CCCN(CCOc2ccccc2)CC1,0,0.14732584,22564 -129979,COC(=O)c1sccc1NN1C(=O)c2ccccc2C1=O,0,0.30966035,12384 -129992,Cn1ncc(Br)c1N1C(=O)CCC1=O,0,0.14794032,22506 -129993,Cn1nccc1NC(=O)NC(=O)c1c(Cl)cccc1Cl,0,0.27450284,14012 -129994,COC(=O)c1sccc1Oc1ccc(Cl)cc1N1C(=O)CCC1=O,0,0.26837018,14342 -129998,Cc1csc2c(N3CCN(C(=S)Nc4ccc(F)cc4F)CC3)ncnc12,0,0.6791778,2548 -129999,Cc1csc2c(N3CCN(C(=O)Nc4ccccc4)CC3)ncnc12,0,0.35649195,10466 -130002,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.31353718,12219 -130009,Cc1csc2c(NCCCN3CCOCC3)ncnc12,0,0.2794717,13757 -130011,COc1ccc(CN(Cc2cccn2C)C(=O)c2cc3cc(OC)ccc3[nH]2)cc1,0,0.6150225,3695 -130023,O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1,0,0.3393316,11109 -130025,CCCn1c(=O)c(C#N)cn(C2CC2)c1=O,0,0.14666839,22617 -130031,Cn1nc(NC(=O)C2CCC2C(=O)O)c2c(F)cccc21,0,0.07912158,27591 -130033,O=C(CN1CCN(c2ccccc2)CC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.4207075,8200 -130034,O=C(c1ccccn1)c1ccc2ccccc2n1,0,0.35827598,10387 -130043,COC(=O)c1cc(S(=O)(=O)Nc2ccsc2C(=O)OC)oc1C,0,0.22695367,16816 -130046,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.24239449,15831 -130047,O=C1Nc2ccccc2N=C(c2ccccc2)c2ccccc21,0,0.7737314,1169 -130053,O=C(NNC1=NCCN1Cc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.24876834,15442 -130058,COc1ccc(CC(=O)n2[nH]c(=O)cc(C)c2=O)cc1OC,0,0.11877432,24733 -130065,COC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C,0,0.23058113,16575 -130084,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1,0,0.21945976,17269 -130092,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccccn1,0,0.4472639,7453 -130105,CC1=CC(=O)N(c2ccn(C)n2)C1=O,0,0.2593645,14834 -130108,CCCc1c(NC(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1,0,0.3796599,9585 -130113,Cn1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c2c(F)cccc21,0,0.13860165,23277 -130123,COC(=O)CCN1CCc2cc(N=Nc3ccc([N+](=O)[O-])cc3)ccc21,0,0.34289768,10958 -130130,O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1,0,0.21894078,17300 -130131,Cc1cc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)no1,0,0.596169,4070 -130134,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1,0,0.73165786,1736 -130140,CC1(C)c2cc(Cl)ccc2-n2c1cc(O)c(-c1ccccc1)c2=O,0,0.74967986,1458 -130143,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1,0,0.56701213,4648 -130144,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C1CCC1C(=O)O,0,0.2393156,16035 -130146,COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)n1C,0,0.15013655,22319 -130147,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc3cccnc23)c2cccc(F)c12,0,0.57316,4534 -130149,O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F,0,0.53167754,5428 -130152,CC1CN(c2ccc(NC(=S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1,0,0.39121437,9175 -130153,CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1,0,0.8015971,833 -130163,CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1N,0,0.2826623,13596 -130170,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1,0,0.15701042,21812 -130171,Cc1cc(NC(=O)CSc2nccn2C)n(-c2ccccc2)n1,0,0.03339442,29160 -130172,O=C1CSCC(=O)N1c1ncc(C(F)(F)F)cc1Cl,0,0.33316976,11348 -130173,CC(C)(C)c1ccc(N2C(=O)CC(C/C=C/c3ccccc3)C2=O)cc1,0,0.67152274,2677 -130175,COc1ccc(CC(=O)NNC(=S)NCC2CC2)cc1OC,0,0.16017362,21568 -130179,Cn1c2c(c(=O)n3ncnc13)CCCC2,0,0.15589711,21906 -130186,CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12,0,0.39309302,9109 -130187,CCOC(=O)c1nnn2c1nc(N1CCN(C)CC1)c1ccccc12,0,0.3195027,11950 -130188,CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12,0,0.5360552,5330 -130189,CCOC(=O)c1nnn2c1nc(N1CCOCC1)c1ccccc12,0,0.31912065,11968 -130190,Cn1c(=O)c2c(nc(N3CCOCC3)n2C/C=C/c2ccccc2)n(C)c1=O,0,0.3730547,9853 -130192,NC(=O)C1CCN(C(=O)Nc2csc3ccccc23)CC1,0,0.16931164,20845 -130193,COc1cc2c(cc1OC)C1(C)N(CC2)C(C(C)=O)=NN1c1ccc(Cl)cc1,0,0.5633613,4730 -130197,CCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1,0,0.21373473,17639 -130208,O=c1c(N2CCOCC2)c(N2CCOCC2)c1=O,0,0.1509946,22268 -130214,Cc1cc(-c2onc(C)c2C(=O)N/N=C/c2ccccc2)no1,0,0.50636417,6039 -130220,Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccnc3)sc2n1,1,0.8314844,531 -130225,Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C,0,0.3155999,12133 -130227,Cc1nc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)cs1,0,0.20836739,18009 -130229,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)Nc1ccccc1,0,0.13852109,23283 -130234,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc2ncccc2c1,0,0.0788681,27611 -130235,Cc1c(CC(=O)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12,0,0.6942224,2302 -130239,O=C(NCc1ccncc1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F,0,0.46287578,7046 -130240,CN1C(=O)CC(c2ccccc2)Nc2ccccc21,0,0.33053136,11462 -130241,O=C(Nc1nc2ccsc2c(=O)s1)C1CCC1,0,0.27794406,13831 -130244,O=C1Nc2ccccc2S/C1=C/c1cccs1,0,0.65935916,2881 -130247,CCO/C(C)=C1/SC(=S)NC1=O,0,0.247117,15540 -130249,CC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12,0,0.2764152,13919 -130250,Nc1cc(-c2ccccc2)n2c(n1)nc1ccccc12,0,0.69381803,2306 -130258,Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12,0,0.56863505,4625 -130260,O=C(N[C@H]1C[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1,0,0.2404511,15958 -130263,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)cc1Cl,0,0.19631639,18835 -130265,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1Cl,0,0.3368032,11206 -130267,O=C(Nc1ccccc1)O/N=C1/CCCc2occc21,0,0.1973348,18776 -130271,Cc1ccc(N/C=C2\C(=O)N(c3ccc(F)cc3F)C(c3cccnc3)S2(=O)=O)cc1,0,0.46934116,6887 -130272,CC(C)(C)OC(=O)NCc1n[nH]c(=S)n1C1CC1,0,0.12737583,24109 -130277,Cc1cc(C(=O)NNc2ccc(C(C)C)cc2)n(C(C)(C)C)n1,0,0.5095005,5958 -130286,Cc1csc(NC(=O)c2ccco2)c1C(=O)c1ccccc1,0,0.40666667,8664 -130289,O=C(CN1CCCc2ccccc21)N1CCc2ccccc21,0,0.273684,14048 -130295,Cc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1,0,0.39108488,9180 -130296,N#C/C(=C\N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.30727142,12479 -130303,CSc1sc(C(=O)NCC2CC2)cc1S(=O)(=O)C(C)C,0,0.1543003,22009 -130305,CC(=O)N1N=C2c3ccccc3CCC2C1c1cccs1,0,0.28571424,13448 -130316,Cc1ccc(-c2cc(Cc3ccncc3)c(=O)[nH]n2)cc1,0,0.27707726,13885 -130324,Cc1ccc(-c2nc3c(=O)n(-c4ccccc4)c4c(c(=O)n(C)c(=O)n4C)c3o2)cc1,0,0.39106193,9181 -130336,Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)n(-c2ccccc2)n1,0,0.4786709,6661 -130337,CCOC(=O)COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2,0,0.81171846,728 -130339,O=C(CN1CCOCC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.24578135,15625 -130342,c1ccc(-c2noc(-c3ccno3)n2)nc1,0,0.1651649,21192 -130348,Cc1cc(NC(=O)CC2(CC(=O)O)CCCC2)n(C)n1,0,0.08204304,27404 -130355,O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O,0,0.29177734,13161 -130357,N#CCCN1CCCc2cc(N=Nc3ccc(C(F)(F)F)cc3)ccc21,0,0.5261952,5543 -130369,Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12,1,0.90131825,100 -130372,O=c1c2ccccc2nc2n1CCS2(=O)=O,0,0.117311694,24866 -130382,FC(F)(F)c1ccnc(Oc2ccc(C3=NCCS3)cc2)c1,0,0.60575813,3865 -130385,O=C(CSc1nnc(Cc2ccsc2)o1)c1ccccc1,0,0.19116819,19210 -130392,CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccsc2)no1,0,0.3403933,11064 -130393,Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1,0,0.6255111,3496 -130394,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)s2)cs1,0,0.630786,3375 -130398,O=C(CCc1nc(-c2ccccn2)no1)NCc1ccc2c(c1)OCO2,0,0.14949903,22376 -130399,NC(=O)C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.12058155,24610 -130403,COc1ccc(CC(=O)n2[nH]c(=O)c3ccccc3c2=O)cc1OC,0,0.13233694,23745 -130414,O=C(NCC1CC1)Nc1cccs1,0,0.23052476,16577 -130415,C(=N/Nc1nccc(-c2cccnc2)n1)\c1ccccc1,0,0.5199955,5684 -130418,CSc1sc(-c2n[nH]c(=S)n2C)c2c1C=CCC2,0,0.45675445,7210 -130421,Cc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.41702724,8321 -130433,CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1,0,0.20145842,18485 -130434,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.26741168,14403 -130441,CCOC(=O)c1cn2nc(N3CCCC3)ccc2n1,0,0.20797524,18033 -130452,Cc1nc(-c2ccccc2)sc1-c1nnc(C2CC2)o1,0,0.37682316,9697 -130456,Cc1nc(C(=O)N/N=C/c2[nH]ncc2Br)cs1,0,0.41972345,8238 -130460,Cc1c(C(=O)NNc2c(Cl)cccc2Cl)n(C)oc1=O,0,0.44449344,7534 -130468,Cc1cc(Sc2nnc(/N=C/N(C)C)s2)c2ccccc2n1,1,0.41166785,8491 -130475,CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C,0,0.36660498,10071 -130477,Cc1ccc(-c2noc(-c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1,0,0.51165646,5904 -130480,Cc1cc(C)n2nc(Sc3ncccc3[N+](=O)[O-])nc2n1,0,0.26754293,14394 -130486,O=C(O)c1nccnc1C(=O)NCc1csc2ccc(Cl)cc12,0,0.17277345,20590 -130493,O=C(NNC(=O)c1ccc(Oc2ccc(C3SCCS3)cc2)o1)c1ccc(Cl)cc1,0,0.5613854,4767 -130520,Clc1ccc(-n2nnnc2-c2ccno2)cc1,0,0.27608842,13936 -130523,Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1,0,0.45694757,7206 -130535,O=C1CSC(c2cccnc2)N1CCc1ccccn1,0,0.09129883,26801 -130547,O=C(/C(N=Nc1cccc(C(F)(F)F)c1)=C(/O)c1cccs1)C(F)(F)F,1,0.28591084,13433 -130550,S=C1SCN(CC2CC2)CN1CC1CC1,0,0.30541602,12568 -130551,O=C1CSC(c2cccnc2)N1CC1CC1,0,0.1750846,20386 -130554,COc1ccc(N2C(=O)CC(SCc3ccc(Cl)cc3)C2=O)cc1,0,0.44081023,7624 -130562,CN(NC(=O)Nc1ccccc1)c1cnn(C)c(=O)c1Cl,1,0.3209861,11885 -130567,COc1ccc(CN=C(C#N)C2=C(O)c3ccccc3C2=O)cc1,0,0.7970247,883 -130568,Cc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n(C)n1,0,0.41862813,8279 -130572,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2,0,0.13575569,23485 -130578,Cc1cc(C)cc(NC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c1,1,0.67738134,2579 -130580,Cc1nnsc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.09841339,26310 -130594,CCOC(=O)c1cn2nc(N3CCCCC3)ccc2n1,0,0.21454927,17586 -130602,S=c1[nH]nc(-c2cccc3ccccc23)n1-c1cccnc1,0,0.4521332,7315 -130606,O=C(OCC1CC(c2ccccc2)=NO1)c1ccco1,0,0.39374366,9084 -130608,c1ccc(CN(Cc2ccccc2)c2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.64209205,3169 -130610,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,1,0.44059038,7630 -130612,c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cccs4)SC3)cc2)cc1,0,0.63297874,3328 -130617,c1ccc(CN(Cc2ccccc2)c2c3c(nc4ncnn24)CCC3)cc1,0,0.6751382,2607 -130621,Cn1nc(-c2ccccc2)cc1NC(=O)C1CCCCC1,0,0.23383959,16379 -130630,COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc2ccccc2c1,0,0.62171614,3568 -130637,C=CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)n1C,0,0.30905098,12405 -130638,N=c1c2c3c(sc2ncn1Nc1ccccc1)CCC3,0,0.5557839,4905 -130640,Cn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccncc1,0,0.09411894,26629 -130641,CN1C2=NCCN2C(=O)c2cc(Cl)ccc21,0,0.36254466,10210 -130645,O=C(CN1CCCCC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.24504034,15671 -130647,N#CC(C(=O)c1ccccc1)=C1SCCS1,0,0.47218275,6815 -130651,CCc1nc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)c(C)[nH]1,0,0.39377102,9081 -130666,OC(CNCCNc1ncccc1C(F)(F)F)COc1ccc(F)cc1,0,0.3219648,11834 -130687,CC(C(c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-],0,0.36246517,10214 -130691,CN(C)/C=C1\C(=O)N(c2ccc(F)cc2F)C(c2cccnc2)S1(=O)=O,0,0.3365356,11219 -130705,NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N,0,0.73528856,1674 -130706,CSC(=Nc1ccccc1)C(C#N)c1nc2ccccc2[nH]1,0,0.4213207,8185 -130707,O=C(Nc1ccc2ccccc2n1)C1CCCCC1,0,0.2877133,13356 -130719,Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O,0,0.3727389,9868 -130720,CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,0,0.55024976,5009 -130721,COC(=O)c1scc(C)c1N1C(=O)c2ccccc2C1=O,0,0.34922716,10722 -130722,CN1CCN(c2ncnc3c2cnn3C)CC1,0,0.27485085,14000 -130724,Clc1ccc(CSc2nncn2-c2ccc3c(c2)OCCO3)cc1,1,0.47263107,6805 -130729,COC(=O)c1c(C)noc1-c1snnc1C,0,0.20870262,17983 -130732,Cc1nc(-c2c(C(=O)NNC(=O)Nc3c(C)cccc3C)noc2C)cs1,0,0.25627938,15008 -130733,C=CCn1c(-c2sc3nc(C)cc(C)c3c2N)n[nH]c1=S,1,0.47004968,6863 -130746,Cc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1,0,0.30200252,12718 -130749,CN1c2ccsc2C(=O)/C(=C\Nc2cccc(C(F)(F)F)c2)S1(=O)=O,0,0.57056665,4593 -130754,Cc1ncn2cc(-c3ccc(Cl)cc3Cl)[nH]c(=O)c12,0,0.60854733,3810 -130757,O=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1,0,0.15347297,22065 -130760,O=c1ccc(-c2ccccc2)no1,0,0.3279543,11575 -130761,N#Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1,0,0.5123443,5888 -130771,Clc1ccc(CSc2nnc(-c3ccncc3)s2)cc1,0,0.38599533,9377 -130773,O=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2oc1=O,0,0.5759151,4479 -130775,CCc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1,0,0.36119702,10267 -130778,COc1ccc(CN2C(=O)CSC2c2ccccn2)cc1,0,0.26792186,14365 -130779,CN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1,0,0.56956786,4609 -130781,COc1ccccc1Cn1[nH]nnc1=S,0,0.14207716,23017 -130788,Cc1onc(-c2ccccc2)c1-c1ccnc(N)n1,0,0.47161043,6828 -130830,O=C(c1cc2ccccc2o1)N1CC=C(c2ccccc2)CC1,0,0.5536789,4940 -130831,CC1(C)Cc2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2O1,0,0.26540178,14511 -130834,O=C(NCc1csc(-c2cccs2)n1)C1CC1,0,0.23087364,16557 -130837,Cc1nn(-c2ccccc2)nc1CNC(=O)C1CC1,0,0.19741686,18772 -130846,CC(C)c1ccc(NC(=O)Cn2c(=O)oc3cccnc32)cc1,0,0.23931286,16036 -130854,C#CC1(NC(=O)NC(=O)c2c(F)cccc2F)CCCCC1,0,0.09696615,26417 -130855,O=C(NC(=O)c1ccccc1N1CCCCC1)Nc1ccc(Br)cc1,0,0.3761685,9730 -130856,O=C(NC(=O)c1ccccc1F)OCc1ccc(Cl)cc1Cl,0,0.28581256,13442 -130862,Cc1cc(Oc2ncccc2[N+](=O)[O-])c2cc(Cl)ccc2n1,0,0.6642226,2800 -130866,c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1,0,0.16180642,21448 -130873,O=C(O)CC1(CC(=O)Nc2ccccc2N2CCOCC2)CCCC1,0,0.13905701,23237 -130874,O=S(=O)(Nc1ccc2ccccc2n1)c1ccc2c(c1)CCO2,0,0.46258923,7054 -130887,O=C(CC(Nc1ccccc1)c1ccccc1)C1CC1,0,0.2518017,15270 -130892,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,0,0.69807047,2245 -130895,O=C1c2ccccc2-c2cccc(C(=O)N3CCCCC3)c21,0,0.27806658,13824 -130900,CCc1c(O)c(-c2ccccc2)c(=O)n(-c2ccccn2)c1-c1ccccc1,0,0.5405969,5225 -130902,O=C(c1nc(SCc2ccc([N+](=O)[O-])cc2)n2ccccc12)C(F)(F)F,0,0.42478472,8087 -130910,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(=S)[nH]1,0,0.54309624,5171 -130913,CN(/N=C/Cc1nnnn1-c1ccc(Cl)cc1)c1ccccc1,0,0.40451974,8723 -130941,Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.7193394,1913 -130944,CN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.437584,7701 -130949,CSc1c(-c2ccccn2)c(N)nn1C(=O)C1CC1,0,0.14893062,22431 -130955,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1Oc1ccccc1,0,0.45500606,7244 -130957,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)s1,0,0.47373438,6782 -130958,NC(=NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(Cl)cc1,0,0.45472398,7249 -130959,Cc1onc(-c2ccccc2)c1CNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.20704743,18106 -130965,O=C1CN(c2cc(Cl)cc(Cl)c2)C(=O)CN1/N=C/c1cccnc1,0,0.43369892,7810 -130969,O=C1COCC(=O)N1CCc1c[nH]c2ccccc12,0,0.2305964,16574 -130973,S=C1SCN(Cc2cccnc2)CN1Cc1cccnc1,1,0.1763164,20292 -130989,Cn1c(=O)cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21,0,0.5162002,5785 -130993,Cn1c(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2n(C)c1=O,0,0.38214505,9499 -130996,COc1ccc(-c2ocnc2C(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.23098041,16550 -131000,O=C(NCCc1cccs1)C1CC1,0,0.23501469,16308 -131002,Cc1nn(-c2ccccc2)nc1CNC(=O)C1CCC1,0,0.18931803,19352 -131006,Cc1noc(C)c1NC(=O)NC(c1ccccc1)c1ccccc1,0,0.50888634,5976 -131022,Cc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C,0,0.2997957,12813 -131023,Cc1cc(C(=O)NCc2cccs2)nn1C,0,0.15329227,22078 -131024,O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.49690175,6258 -131027,COc1ccc(CC(=O)NCc2csc(-c3cccs3)n2)cc1OC,0,0.37468728,9791 -131028,CN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.31377333,12207 -131029,CN1CCN(c2ccc(CNC(=O)c3ccco3)cc2)CC1,0,0.24485531,15687 -131030,CN1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1,1,0.44960782,7380 -131032,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(N2CCOCC2)cc1,0,0.12337104,24417 -131035,O=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1,0,0.24651904,15572 -131038,O=C(NCc1csc(-c2cccs2)n1)C1CCCCC1,0,0.24534476,15656 -131040,O=C(NCc1csc(-c2cccs2)n1)c1ccsc1,0,0.20549148,18227 -131050,NC(=O)C1=CN(Cc2ccc(Cl)cc2)CCC1C(F)(F)F,0,0.35989448,10313 -131056,CSc1sc(C(=O)NCC2CC2)c2c1S(=O)(=O)N(C)c1ccccc1-2,0,0.36970708,9968 -131057,CN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O,0,0.33734813,11185 -131058,O=C(Cc1nc(-c2cnccn2)no1)NNC(=O)Nc1ccccc1,0,0.15611367,21885 -131065,CCOC(=O)c1sc(/S(C)=N\S(=O)(=O)c2cccc(Cl)c2)c2c1CCC=C2,0,0.5198645,5688 -131072,N/C(=N\NC(=O)Nc1ccc(Cl)cc1)c1ccccn1,0,0.3002956,12784 -131074,COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1,0,0.4308244,7907 -131075,COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccccn1,0,0.6168088,3667 -131086,O=C1CNC(=S)N1CCOc1ccccc1,0,0.17442982,20448 -131098,Clc1ccc(-c2cc(-c3ccccn3)on2)c(Cl)c1,0,0.5622344,4748 -131108,Cc1nc(-c2nnc(-c3ccccc3)o2)c(C(F)(F)F)o1,0,0.4360043,7749 -131109,O=C(NCc1csc(-c2ccccc2)n1)c1cc(F)cc2c1OCOC2,0,0.7885465,985 -131110,O=C(Nc1cccc(Cl)c1)c1cc(F)cc2c1OCOC2,0,0.560027,4812 -131111,O=C(NC1CCCCC1)c1cc(F)cc2c1OCOC2,0,0.28075302,13697 -131112,O=S1(=O)CCN(Cc2csc(-c3cccs3)n2)CC1,0,0.19542009,18906 -131113,O=C(Nc1ccccc1)c1cccc(=O)o1,0,0.21281706,17702 -131136,Cc1cc(NCc2cccnc2)no1,0,0.16678263,21059 -131141,Cn1c(=O)c2c(O)c(C=Nc3ccc(F)cc3)c(=O)n(C)c2n(C)c1=O,0,0.35717243,10429 -131144,O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl,0,0.1877467,19458 -131154,Cn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)c2ccccc2)n1,0,0.4050287,8711 -131159,O=C(Nc1ccccc1)Nc1ccc2nnsc2c1,0,0.34169906,11004 -131161,O=C1CSC(c2cccnc2)N1Cc1cccnc1,0,0.109443754,25487 -131162,Cc1noc(/C=C/c2nn(C)cc2Cl)c1[N+](=O)[O-],1,0.6658765,2772 -131176,FC(F)(F)c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12,0,0.7508107,1443 -131179,O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSc2ccc(Cl)cc21,0,0.80211747,821 -131184,FC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1,0,0.27149954,14151 -131187,Cc1onc(-c2ccccc2)c1CNC(=O)C1COc2ccccc2O1,0,0.43301737,7835 -131195,O=S(=O)(NC1CCCCC1)c1ccc(N2CCOCC2)nc1,0,0.22461307,16955 -131198,CSc1sc(C(=O)N(C)C)c2c1S(=O)(=O)N(C)c1ccccc1-2,0,0.35142615,10642 -131200,CN1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.44907653,7404 -131201,N#Cc1nccnc1N1CCN(C(=O)Nc2ccccc2)CC1,0,0.15560728,21930 -131202,Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCc1ccccc1,0,0.20916253,17946 -131204,Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)Nc1ccccc1,0,0.06006981,28518 -131213,O=C(NCc1ccc(-c2csnn2)cc1)c1cccs1,0,0.26551092,14504 -131215,O=C(C1CC1)N1CCc2sccc2C1c1ccc(Cl)cc1,0,0.33964655,11098 -131217,O=C(Oc1ccc(-c2csnn2)cc1)C1CC1,0,0.18001612,20030 -131218,O=C(Nc1cccc(-c2nnco2)c1)c1cccs1,0,0.21399987,17622 -131219,O=C(Nc1ccccc1)c1ncoc1-c1ccc(Cl)cc1,0,0.5785417,4414 -131221,COc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1,0,0.41075423,8511 -131223,Cc1ccccc1-n1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21,0,0.3825379,9484 -131232,O=C(NCc1cccnc1)c1cnc2ccccc2n1,0,0.21378568,17636 -131233,O=C(c1cc(F)cc2c1OCOC2)N1CCN(c2ccc(F)cc2)CC1,0,0.43587527,7754 -131239,CSc1c(-c2ccccn2)c(N)nn1C(=O)C1CCC1,0,0.1424678,22984 -131249,O=S(=O)(c1ccc(N2CCOCC2)nc1)N(Cc1ccccn1)Cc1ccccn1,0,0.20564733,18210 -131251,O=C(NCc1ccc(-c2csnn2)cc1)c1cc(Cl)cc(Cl)c1,0,0.4773006,6695 -131255,COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2,0,0.43167183,7879 -131256,Cc1nc(C2COc3ccccc3O2)sc1C(=O)O,0,0.28390774,13524 -131259,Cc1ccc(S(C)(=O)=NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.32333386,11775 -131264,Cc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1,0,0.36614835,10088 -131265,Cc1sc2c(c1C)C(O)=C(C(=O)Nc1ccccc1)S(=O)(=O)N2C,0,0.50556135,6056 -131270,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccccn2)CC1,0,0.32734197,11602 -131276,CCCCN1Cc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1=O,0,0.23664661,16202 -131278,CS(=O)(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.32505494,11692 -131280,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccn1)S(=O)(=O)N2C,0,0.5185873,5722 -131281,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C,0,0.48323402,6553 -131286,COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1,0,0.384136,9436 -131288,O=C(NCc1csc(-c2cccs2)n1)C1CCC1,0,0.21996449,17228 -131291,O=C(C1CCCCC1)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.30623415,12532 -131295,Cc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)no1,0,0.1667242,21062 -131300,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1,0,0.2232471,17028 -131301,O=C(O)c1cncc(C#CCC2CCCCC2)c1,0,0.13941632,23208 -131311,CC(C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1)n1nnc(N2CCOCC2)n1,0,0.078085445,27654 -131312,CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1,0,0.19290589,19079 -131315,Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C,0,0.19272092,19097 -131316,Cn1nc(C2CC2)cc1NC(=O)CC(CC(=O)O)c1ccccc1,0,0.10000716,26198 -131317,O=C(O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.23595089,16261 -131326,CCc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCO3)c1,0,0.21955757,17261 -131337,COc1ccc(Oc2cccc(Cl)c2CNC(=O)c2ccccc2C(=O)O)cc1,0,0.49906513,6213 -131344,Cn1nccc1NC(=O)CC(CC(=O)O)c1ccccc1,0,0.10968356,25465 -131346,Cn1nccc1NC(=O)c1nccnc1C(=O)O,0,0.073462,27909 -131353,O=C(O)c1ccccc1C(=O)NC1Cc2ccccc2C1,0,0.1602065,21564 -131354,Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc1,0,0.36235875,10218 -131365,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1,0,0.5653463,4683 -131373,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCOCC1,0,0.26348743,14612 -131375,Cc1nc(C)c(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1,0,0.40207732,8793 -131382,COc1ccc(OC)c(S(=O)(=O)NCc2ccc3c(c2)CCO3)c1,0,0.22049128,17194 -131388,O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.5994708,4002 -131389,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.23484884,16320 -131391,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3C)cc2)no1,0,0.3463181,10832 -131394,C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O,0,0.18254337,19838 -131396,O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21,0,0.22495343,16936 -131401,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccn1)Cc1ccccn1,0,0.3978706,8945 -131419,O=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.4722909,6812 -131427,CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1,0,0.45976856,7114 -131431,CN1CCN(c2ccc(CNS(=O)(=O)c3ccsc3)cc2)CC1,0,0.18375565,19757 -131433,COC(=O)c1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)oc1C,0,0.23602463,16250 -131435,CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cccc12,0,0.46809036,6913 -131436,O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccs1,0,0.2532745,15180 -131437,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1,0,0.36079806,10284 -131438,O=S(=O)(NCCc1ccccn1)c1ccc(-c2ccccn2)s1,0,0.24161573,15891 -131441,O=C(O)CC1(CC(=O)Nc2ccc3c(c2)C(=O)OC3)CCCCC1,0,0.13303281,23697 -131442,Cn1nccc1NC(=O)CC1(CC(=O)O)CCCCC1,0,0.14969638,22357 -131443,O=C(O)CC1(CC(=O)Nc2ccc3sccc3c2)CCCCC1,0,0.16353996,21324 -131446,CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O,0,0.3429754,10954 -131458,COc1cc(/C=C2\COC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,1,0.92802274,33 -131467,Cc1cc(/C=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)no1,0,0.3023895,12695 -131469,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1,0,0.2082426,18012 -131470,N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.5861814,4272 -131471,O=S(=O)(c1ccccc1Oc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.42735502,8018 -131472,Cc1[nH]n(C)c(=O)c1C(=O)c1c(-c2ccccc2Cl)noc1C,1,0.46082476,7085 -131473,O=C(O)C1CCN(C(=O)c2cc(F)cc3c2OCOC3)CC1,0,0.103962995,25889 -131494,COc1ccc(S(=O)(=O)N2CCCC2c2cccs2)cc1,0,0.24565896,15635 -131506,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1,0,0.14360332,22884 -131509,O=C(O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.09406577,26633 -131518,O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc2c(c1)OCCO2,0,0.1770946,20232 -131521,Cc1nc2ccccn2c1-c1ccnn1S(=O)(=O)c1ccc(F)cc1,0,0.48296258,6564 -131527,O=C(Nc1ccccc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.2735469,14056 -131528,N/C(=N\OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1,0,0.28732088,13373 -131529,FC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1,0,0.613404,3731 -131532,O=S(=O)(Nc1cccc2ccccc12)c1cccc2nonc12,0,0.46279642,7049 -131541,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)N1CCOCC1,0,0.033308562,29162 -131546,Cn1cnc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1,0,0.32752764,11590 -131563,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)N1CCOCC1,0,0.040060338,29072 -131575,COc1cccc(NC2=C(C#N)C(=O)NC(c3cccc(OC)c3O)S2)c1,0,0.59198236,4151 -131579,N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1,0,0.10531767,25786 -131584,O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,0,0.24267629,15811 -131585,O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1C1CCCCC1,0,0.28874463,13306 -131587,O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1,0,0.13096598,23841 -131588,CCCCN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O,0,0.20432127,18307 -131589,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1,0,0.15347272,22066 -131591,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)oc1C,0,0.15688524,21818 -131598,CN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccccn2)s1,0,0.27142382,14159 -131609,O=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1,0,0.16400093,21291 -131623,O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1,0,0.19365185,19032 -131627,Cc1cc(=O)oc2cc(NC(=O)CC3(CC(=O)O)CCCC3)ccc12,0,0.18100011,19957 -131635,Cc1nnsc1C(=O)NNC(=O)c1cccc2ccccc12,0,0.1716309,20668 -131646,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2ccccc2c1,0,0.45797095,7174 -131651,COc1ccc(S(=O)(=O)Nc2ccc3oc4ncccc4c(=O)c3c2)cc1OC,0,0.3396027,11100 -131653,Cc1[nH]c2ccccc2c1SCc1n[nH]c(=S)n1C,0,0.4967185,6263 -131654,O=c1oc2cccnc2n1CCS(=O)(=O)c1ccc(F)cc1,1,0.39930648,8888 -131663,Cc1cc(NC(=O)C(=O)NCc2cccc(Cl)c2)no1,0,0.14332506,22911 -131665,COc1cc([N+](=O)[O-])c(OC)cc1SCc1n[nH]c(=S)n1-c1ccc(C)cc1,0,0.3903207,9213 -131673,O=c1[nH]n(CCO)c(=O)c2cccnc12,0,0.14994293,22337 -131675,O=C(CC1Sc2ccccc2NC1=O)NNC(=O)Nc1ccc(Cl)cc1,0,0.3024008,12694 -131677,O=C1OCc2ccc(NC(=O)c3sccc3Cl)cc21,0,0.35673398,10452 -131687,O=C(Nc1nc2ccsc2c(=O)s1)c1ccco1,0,0.5183181,5730 -131690,COc1ccc2c(c1)CCC/C2=N\Nc1nc(C(=O)NN)cs1,0,0.684038,2478 -131691,O=C(NCc1ccco1)NC(=O)c1csc([N+](=O)[O-])c1,0,0.21503526,17559 -131693,NC1=NC(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)N1,1,0.42501518,8080 -131695,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)Nc1cccc(Cl)c1,0,0.33951408,11101 -131696,Cc1nc(C)c(C(=O)NNC(=O)Nc2ccc(Cl)cc2)s1,0,0.24454089,15701 -131699,O=C1CS/C(=N/N=C\c2ccn[nH]2)N1,0,0.21283165,17701 -131706,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccncc2)CC1,0,0.2082408,18013 -131711,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC,0,0.87896764,200 -131714,O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1ccc(Cl)cc1,0,0.44945097,7385 -131715,S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1,0,0.19031511,19281 -131718,O=C(NC(=O)N1CCCC1)c1csnn1,0,0.07054799,28050 -131725,O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1cccs1,0,0.71925807,1915 -131735,Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)o2)ccc1[N+](=O)[O-],0,0.8118932,725 -131739,Cc1nc(-c2cccnc2)sc1C(=O)N/N=C/c1ccccc1Cl,0,0.7267167,1803 -131749,O=c1[nH]c(-c2ccc(Cl)cc2)nc(=S)[nH]1,0,0.40173218,8807 -131753,O=C(NC(=O)c1ccccc1O)c1ccc2c(c1)CCO2,0,0.18207371,19871 -131754,Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1,0,0.83156127,530 -131755,COc1cc(/C=N/n2cnc3c(sc4nc(C)cc(C)c43)c2=O)ccc1O,0,0.7931615,935 -131759,COc1ccc(-n2c(-c3cc(-c4ccccc4)sc3N)n[nH]c2=S)cc1,0,0.587525,4240 -131766,Nc1c(NCc2ccccc2)c(=O)c1=O,0,0.21367118,17644 -131769,COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1,0,0.54999995,5013 -131774,Cn1ccc(/C=N/N=C2/NC(=O)CS2)n1,0,0.2680602,14358 -131777,O=C(NCc1ccc(-c2csnn2)cc1)C1CC1,0,0.20889862,17970 -131783,O=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12,0,0.6253811,3502 -131787,O=C(NNC(=O)c1ccc2nonc2c1)Nc1ccc(Cl)cc1,0,0.14192778,23029 -131795,Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1C(N)=O,0,0.13546604,23516 -131796,O=C1OC(COc2ccc(Br)cc2)CN1c1ccccc1,0,0.45888832,7151 -131799,N/C(=N\NC(=O)c1ccc(Cl)cc1)c1cnccn1,0,0.22183146,17116 -131801,Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12,0,0.76713884,1241 -131804,O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccs1,0,0.24263696,15818 -131808,N/C(=N\OC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1,0,0.21033587,17859 -131809,O=C(Cc1cccc2ccccc12)NNC(=O)Nc1ccc(Cl)cc1,0,0.32256475,11809 -131813,COC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1,1,0.3939031,9079 -131817,O=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2C1,0,0.098576196,26299 -131819,Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.14230953,22998 -131822,O=C(Nc1ccc2ccccc2n1)Nc1cccs1,0,0.40540668,8703 -131828,CSc1sc(C(=O)Nc2ccc(F)cc2F)c2c1C=CCC2,0,0.66962403,2707 -131829,S=c1nccc(-c2ccc3c(c2)CCO3)[nH]1,0,0.31987244,11940 -131832,S=c1[nH]nc2nnc3ccccc3n12,0,0.14732146,22567 -131839,CCOC(=O)N1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1,0,0.4237223,8114 -131841,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCN(C)CC1,0,0.11928879,24697 -131842,Cc1ccc(/C=N/NC(=O)CN2C(=O)CSc3ccccc32)o1,0,0.4259788,8050 -131843,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,0,0.3523908,10608 -131850,O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1,0,0.31383166,12204 -131851,Cc1ccc(NNC(=O)Nc2ccc(Cl)cc2)nn1,0,0.33474973,11296 -131854,O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCCO2,0,0.35152653,10638 -131855,COc1ccc(NC(=O)/C(C#N)=C/c2ncc([N+](=O)[O-])n2C)c(OC)c1,0,0.68904305,2384 -131859,O=C(Cn1c(=O)oc2cccnc21)Nc1ccccc1Oc1ccc(Cl)cc1Cl,0,0.32611546,11640 -131863,Nc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cnn1-c1ccccc1,0,0.65604025,2936 -131864,O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2,1,0.7972449,880 -131867,Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccs3)sc2n1,1,0.84532106,420 -131870,Cc1nc(-c2cc(C#N)c(=O)[nH]c2C)cs1,0,0.5160304,5787 -131873,S=c1[nH]c2cc3c(cc2[nH]1)OCCO3,0,0.30215654,12705 -131874,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.57772106,4433 -131879,COC(=O)C1=C(O)C2(C(=O)O)CC(C(=O)OC)=C(O)C(C(=O)O)(C1)C2,0,0.21652518,17460 -131884,NS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1,1,0.7537363,1406 -131888,Cc1csc2c(SCC(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)ncnc12,0,0.20802549,18028 -131892,O=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1Cc1ccccc1,0,0.41378048,8412 -131913,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)o1,0,0.50399554,6090 -131935,CC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21,0,0.66226214,2836 -131942,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccnc2)=NO1,0,0.7051706,2138 -131947,O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1,0,0.34339017,10940 -131951,O=c1cc(CSc2n[nH]c(=O)n2C2CC2)c2ccc(O)cc2o1,0,0.2595908,14825 -131965,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1,0,0.24377929,15740 -131966,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)cc1,0,0.53895134,5266 -131968,Cc1nc(C(=O)NCc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.5855516,4288 -131970,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CCC1,0,0.7731587,1172 -131981,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CC1,0,0.7688042,1214 -131982,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnnc4)c3)cc2C(F)(F)F)CC1,0,0.6225043,3555 -132007,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.39693055,8976 -132012,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1,1,0.6433934,3152 -132024,Cc1nc(C(=O)NCc2ccccc2)sc1C1(C)CC(c2cccnc2)=NO1,0,0.593484,4114 -132028,Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccnc2)=NO1,0,0.62738746,3450 -132032,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.31097215,12334 -132037,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3[nH]cnc3n2)cc1,1,0.7862572,1021 -132039,Nc1ccccc1CNc1nc(NCCO)nc2c1ncn2CCN1CCOCC1,0,0.55522037,4914 -132040,CC(C)n1cnc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)nc21,0,0.6453524,3114 -132044,Cc1nc(NC(=O)c2ccccc2)sc1C1(C)CC(c2ccccc2F)=NO1,0,0.65766954,2906 -132050,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnnc2ccccc12,0,0.66370547,2815 -132051,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cnccn1,0,0.46282104,7048 -132052,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1,1,0.81506735,692 -132053,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.78402627,1052 -132055,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(-c5ccc(OC)cc5)n[nH]4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.8801908,191 -132056,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.8203506,641 -132057,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccn4C)c3)cc2C(F)(F)F)CC1,0,0.6291616,3410 -132059,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1,1,0.6599052,2870 -132061,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccnc4N)c3)cc2C(F)(F)F)CC1,0,0.65078485,3007 -132062,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C[C@@H]4NC(=O)[C@H](Cc5ccccc5)NC4=O)c3)cc2C(F)(F)F)CC1,0,0.50371253,6104 -132064,CN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1,1,0.76305705,1284 -132071,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.27406943,14031 -132072,CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1,0,0.2472421,15532 -132079,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCC2)c([N+](=O)[O-])c1,0,0.17149062,20679 -132083,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.25598872,15023 -132086,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1,0,0.2708943,14187 -132102,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCCC3)c([N+](=O)[O-])c2)c1,0,0.22012447,17220 -132103,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.18518063,19657 -132123,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.18076304,19976 -132124,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.34376457,10923 -132125,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.195317,18917 -132128,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.32272038,11805 -132130,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1,0,0.25172606,15277 -132133,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1,0,0.24738985,15526 -132138,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2,0,0.11722571,24876 -132139,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.21514986,17555 -132163,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2,0,0.19481644,18949 -132169,COc1ccc(C2/C=C\CN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.3062018,12536 -132172,COc1cc(O)c(C(CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.4252773,8070 -132175,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccoc2)cc1F,1,0.71665174,1964 -132178,COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.30499694,12585 -132191,Cc1cccc(-c2cc(=O)c(C(=O)O)cn2-c2ccc(F)cc2F)c1,0,0.45295584,7293 -132196,COc1cc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.21485311,17568 -132208,COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.4057006,8694 -132210,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC(C)C1)c1ccc2c(c1)OCO2,0,0.08087677,27488 -132211,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.22601609,16868 -132229,COc1ccc(C2/C=C\CN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.3091321,12398 -132231,COc1ccc(C2/C=C\CN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.4204558,8211 -132234,COc1ccc(C2/C=C\CN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.32336208,11771 -132248,O=C1C2C(c3cccc(/C=C/c4ccccc4)c3)CC=CC2C(c2ccc3ccccc3c2)N1Cc1ccccc1,0,0.6510446,3003 -132249,COc1ccc(-c2cc3ccccc3s2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.87990004,193 -132254,COc1ccc(-c2ccoc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,1,0.75970554,1329 -132257,O=C1C2C(c3cccc(/C=C/c4ccccc4)c3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1,0,0.6223543,3556 -132268,Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.756255,1369 -132270,COc1ccc(C2/C=C\CN(S(=O)(=O)/C=C/c3ccccc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.34125698,11015 -132280,COc1cc(O)c(C(CCN2CCCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.5028324,6126 -132293,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.51878935,5714 -132298,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.38505325,9410 -132300,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.23487198,16318 -132302,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2,0,0.43322223,7826 -132306,COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.2616312,14708 -132307,COc1ccc(C2/C=C\CN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.2976596,12903 -132308,COc1ccc(C2/C=C\CN(C(=O)OCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.32488954,11703 -132329,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1,0,0.21299191,17688 -132332,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.09228955,26741 -132334,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1,0,0.31468412,12170 -132342,COc1ccc(C2/C=C\CN(C(=O)C3CC3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.33303607,11354 -132348,C[C@@]12CCC=C[C@H]1[C@H](c1ccc(/C=C/c3ccccc3)cc1F)N(Cc1ccccc1)C2=O,0,0.78971374,973 -132354,C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1/C=C/c1ccccc1)N(Cc1ccccc1)C2=O,0,0.8553206,339 -132356,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccoc2)N1Cc1ccccc1,0,0.45138094,7334 -132386,COP1(=O)C[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)O1,0,0.2526136,15225 -132387,O=P1(Oc2ccccc2)CC=C[C@H](COCc2ccccc2)O1,0,0.3210955,11880 -132388,COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)cc(=O)c3c2O)cc1,0,0.60619044,3855 -132394,O=S1(=O)[C@H]2C[C@H]3O[C@]2(C[C@@H]3c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1,0,0.3994277,8883 -132395,O=S1(=O)[C@H]2C[C@@H]3CC[C@]2(CN1Cc1cccc(F)c1)O3,0,0.18553966,19630 -132421,O=C1N[C@@H](Cc2ccccc2)[C@@H](c2ccco2)O1,0,0.26829332,14348 -132424,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccs3)ccc(O)c12,0,0.6579173,2902 -132426,Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.50639427,6038 -132436,Cc1ccc(/C=C/C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.82831895,570 -132437,C[C@H]1OP(=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-],0,0.24895298,15431 -132438,COP1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1,0,0.2909096,13204 -132440,COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.36776075,10038 -132443,COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccs2)cc1,0,0.27182576,14138 -132447,C=CC1CN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.15407927,22021 -132451,C[C@@H]1C=CCP(=O)(Oc2ccccc2)O1,0,0.23230799,16472 -132452,C[C@H]1OP(=O)(Oc2ccccc2)C[C@@H]2O[C@@H]21,0,0.22990258,16618 -132460,O=S1(=O)NC[C@]23C[C@H](c4ccc(F)cc4)[C@@H](C[C@@H]21)O3,0,0.17082836,20731 -132464,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccs1,0,0.7391291,1601 -132476,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.6497836,3024 -132485,S=P(NC1CCCCC1)(N1CC1)N1CC1,0,0.26703122,14428 -132486,O=C1CCCN1CC#CCN1CCCC1,0,0.1687607,20887 -132496,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.8162319,683 -132498,COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C,0,0.19605766,18862 -132504,CC1C(C)N1CC(O)Cn1ccnc1[N+](=O)[O-],0,0.20775561,18048 -132506,O=C1OCC/C1=C\OCCCO/C=C1\CCOC1=O,0,0.564744,4698 -132507,COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4,0,0.54135305,5206 -132508,COC(=O)c1ccc(=O)c2nc3/c(=C/O)c(O)cc(=O)c3[nH]c12,0,0.508484,5988 -132511,CCCCCc1nc2c(c3c1CCCC3)CCCC2,0,0.46045384,7100 -132512,Cc1ccccc1NC(=O)NCCN1CC1,0,0.10972189,25458 -132535,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0,0.14164373,23047 -132539,NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O,0,0.7163406,1971 -132540,COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1,0,0.33631214,11229 -132541,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,1,0.18986692,19311 -132546,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,0,0.39881775,8907 -132561,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1,0,0.68072367,2525 -132581,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0,0.27115583,14175 -132587,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,0,0.6093471,3798 -132605,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)cc1,0,0.28179398,13654 -132606,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,0,0.8357295,489 -132618,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-],0,0.063244805,28388 -132635,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,0,0.25998196,14802 -132651,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,1,0.6896027,2376 -132677,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1,0,0.19778128,18743 -132679,CC(=O)NC1SCCC1=O,0,0.1715742,20671 -132693,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4OC(C)C(O)C(N)C4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1,0,0.1755842,20343 -132696,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]12C,0,0.080061965,27546 -132701,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.16706695,21042 -132704,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0,0.23659484,16207 -132706,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0,0.5691622,4614 -132714,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0,0.73193246,1727 -132716,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.36988747,9959 -132718,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.7241429,1842 -132723,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,0,0.37454823,9793 -132724,CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,1,0.16938096,20841 -132726,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,0,0.43149075,7885 -132727,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0,0.20324801,18377 -132728,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.5585673,4844 -132729,Nc1nc(/C(=C/CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,0,0.19340748,19048 -132730,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,0,0.3434645,10939 -132735,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0,0.78475505,1041 -132736,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,0,0.18682659,19529 -132737,CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)C(C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)CC(C)C(=O)C(C)C3N(C2)C(=O)O[C@]13C,0,0.05083418,28838 -132738,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0,0.19136027,19197 -132739,COC(=O)N/N=C/C1=C[N+](=O)c2ccccc2[N+]1=O,0,0.30438298,12606 -132750,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,0,0.22906908,16676 -132753,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0,0.1160887,24963 -132754,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21,0,0.18832578,19424 -132756,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,0,0.11297385,25199 -132759,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0,0.13129193,23824 -132762,C=Cc1c(C)/c2[n-]/c1=C\c1[n-]c(c(CC)c1C)/C=c1\[n-]c3c(c1C)C(=O)C(C(=O)[O-])C=3c1[n-]c(c(C)c1CCC(=O)[O-])/C=2,0,0.3728209,9864 -132763,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,0,0.80655116,772 -132765,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,0,0.42787114,8006 -132774,O=C1c2c(O)cccc2C(O[C@@H]2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,0,0.6500129,3017 -132776,COC1OC(CO)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)O)C(OC5OC(CO)C(OC6OC(C(=O)O)C(OC7OC(COS(=O)(=O)[O-])C(OC8OC(C(=O)[O-])=C[C@H](O)C8OS(=O)(=O)[O-])C(O)C7NC(C)=O)[C@@H](O)C6O)C(O)C5NC(C)=O)[C@@H](O)C4O)C(O)C3NC(C)=O)[C@@H](O)C2O)C(O)C1NC(C)=O,0,0.2081121,18022 -132777,C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@]2(C)C=CC(=O)C=C12,0,0.24356931,15748 -132781,CC1CC[C@@]2(NC1)OC1CC3C4CC[C@@H]5CC(O)CC[C@@]5(C)C4CC[C@]3(C)C1C2C,0,0.27793565,13832 -132794,CC1(C)C(O[C@H]2OC(C(=O)O)[C@@H](O[C@H]3O[C@@H](C(=O)O)C(O)C(O)C3O)C(O)C2O)CC[C@]2(C)C1CC[C@]1(C)C3CC[C@]4(C)CC[C@](C)(C(=O)O)C[C@H]4C3=CC(=O)C12,0,0.6171722,3659 -132798,CNC1CC(N)[C@H](O)[C@@H](O[C@@H]2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)O[C@@H]3[C@H]2O)C1O,0,0.2977797,12899 -132801,COC1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)[C@@H](C)C(O)C(C)[C@@H](OC(C)=O)C1C,0,0.2405542,15952 -132802,CC1C2CCC3C4CC=C5CC(N(C)C)CC[C@@]5(C)C4CC[C@@]32CN1C,0,0.24738218,15527 -132804,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,0,0.5771471,4444 -132805,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0,0.2850514,13481 -132813,CCC1OC(=O)C[C@H](O)C(C)[C@@H](O[C@@H]2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)/C=C/C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC,0,0.2297807,16626 -132814,O=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N12,0,0.20342551,18368 -132817,CCC1OC(OC(c2cnc[nH]2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCN=C(N)N)cs3)cs2)C(C)O)C(O[C@@H]2OC(CO)C(O)[C@H](OC(N)=O)C2O)C(C)C1C,0,0.19027205,19285 -132822,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,0,0.5437697,5159 -132829,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1,0.63567245,3272 -132839,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0,0.20222558,18436 -132844,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,0,0.27722308,13876 -132849,Clc1cccc(SC2CCNCC2)n1,0,0.3325294,11373 -132854,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0,0.51832664,5728 -132864,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,0,0.32570043,11658 -132865,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0.5260855,5548 -132869,CC(C)Cn1cnc2c(N)nc3ccccc3c21,0,0.47872713,6660 -132870,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.47744668,6690 -132877,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,0,0.25128397,15308 -132898,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,0.79415375,914 -132906,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0,0.5556582,4906 -132912,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,0,0.6828619,2496 -132916,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,0,0.21083787,17821 -132917,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,0,0.6160424,3678 -132920,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,0,0.5592762,4834 -132922,CN1C(=O)CCC1c1cccnc1,0,0.13013761,23906 -132930,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0,0.54250205,5184 -132944,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,0,0.1326765,23719 -132946,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,0,0.7888813,981 -132948,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1,0.7412216,1574 -132949,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,0,0.061335046,28469 -132951,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.65781176,2903 -132953,c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,0,0.36344564,10171 -132960,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0,0.6299835,3395 -132975,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0,0.2845323,13501 -132977,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0,0.79376906,924 -132983,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,0,0.8285436,567 -132988,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,0,0.67990243,2538 -132994,O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,0,0.7959165,893 -132999,CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)OC2C1C,0,0.38851985,9283 -133000,COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C,0,0.23805806,16106 -133007,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl,0,0.3351429,11273 -133025,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,0,0.06724409,28213 -133027,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,0,0.39237258,9129 -133033,C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O,0,0.16319028,21346 -133035,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.05233782,28793 -133044,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,0.2307951,16563 -133046,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.56710964,4645 -133078,N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1,0,0.2226795,17062 -133079,C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)SC12,0,0.08738852,27063 -133080,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1,0.29865184,12855 -133081,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,0,0.0716064,27995 -133083,O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,0.3031897,12657 -133084,C[C@@H]1C(SC2Cn3cnc[n+]3C2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12,0,0.13721812,23385 -133089,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,0,0.47126144,6834 -133091,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,0,0.38931903,9251 -133093,CC1=C(c2ccc(NN=C(C#N)C#N)cc2)NNC(=O)C1,0,0.36045796,10296 -133094,C=C1C(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,0,0.15880172,21668 -133096,Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,0,0.8193249,649 -133097,O=C(O)CC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,0,0.83495456,496 -133099,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,0,0.14382039,22860 -133100,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,1,0.8289936,561 -133102,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21C,0,0.04164232,29042 -133104,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0,0.68505526,2458 -133110,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,0,0.23096846,16551 -133112,C[C@]12CCC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,0,0.3370132,11199 -133114,CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,0,0.06533127,28304 -133118,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,0,0.30627722,12531 -133120,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,1,0.8019726,825 -133123,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,0,0.14217906,23010 -133126,C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,0,0.3962518,8999 -133128,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0,0.1424993,22980 -133129,C=C1NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2N1,0,0.33785668,11170 -133131,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.119480565,24682 -133132,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,0,0.3476751,10776 -133133,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0,0.30997047,12375 -133137,CC(=O)NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0,0.14005291,23163 -133147,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1,0.4516702,7328 -133164,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21,0,0.47739634,6693 -133168,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,0,0.4979766,6235 -133188,Cc1ccc(C(C)C)cc2c(C)ccc1-2,0,0.65874934,2888 -133191,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0,0.62421155,3524 -133200,CNC1=CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0,0.71261394,2039 -133207,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2CC[C@]2(C)OC(=O)CCC12,0,0.29003727,13239 -133208,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0,0.10433995,25856 -133214,CC1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0,0.18385427,19748 -133232,C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,0.36341423,10172 -133247,O=C(OOC(=O)c1ccccc1)c1ccccc1,0,0.31954795,11947 -133257,O=C(OC[C@@H]1O[C@@](O)(COC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,0,0.13683575,23412 -133259,CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,0,0.21137603,17791 -133295,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1,0.62478656,3515 -133297,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0,0.25293446,15205 -133308,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0,0.088303834,27005 -133322,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,0,0.11141727,25325 -133326,c1ccc2sc(SNC3CCCCC3)nc2c1,0,0.35036618,10683 -133333,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3csc(N)n3)[C@H]2SC1,0,0.12657478,24165 -133337,Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,0,0.32546,11671 -133344,c1cc2c(c(N3CCNCC3)c1)OCCO2,0,0.20976597,17897 -133345,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,0,0.7101564,2068 -133351,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,0,0.50442326,6078 -133363,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.25071084,15340 -133368,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,0,0.6954412,2290 -133372,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,0,0.6895319,2377 -133376,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,0,0.21025126,17863 -133380,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,0,0.21738112,17400 -133384,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0,0.20898451,17964 -133402,O=C(NCN1CCOCC1)c1cnccn1,0,0.17686686,20249 -133404,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0,0.23403817,16371 -133408,Cc1cccc(C)c1NC(=O)NC1=CCCN1C,0,0.20531936,18239 -133411,c1ccc(C2(N3CCCC3)CCCCC2)cc1,0,0.26943278,14281 -133412,c1csc(C2(N3CCCCC3)CCCCC2)c1,0,0.23611724,16243 -133416,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0,0.24431407,15708 -133426,N#CC1(N2CCCCC2)CCCCC1,0,0.23394486,16374 -133427,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,0,0.40318233,8756 -133434,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2,0,0.22973913,16632 -133435,O=C1CCCCC1CN1CCCCC1,0,0.18847834,19417 -133439,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,0,0.106178366,25721 -133447,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,0,0.4968756,6261 -133448,O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1,0,0.2683464,14345 -133456,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,0,0.58286667,4340 -133461,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,1,0.33038613,11469 -133464,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,1,0.48190606,6588 -133479,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,0,0.080355234,27525 -133491,C=C(NCc1ccccc1)c1ccccc1O,0,0.37155253,9904 -133492,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,0,0.35985208,10316 -133494,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,0,0.41447994,8390 -133498,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1,0.5394991,5254 -133500,O=C1CC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N1,0,0.08454588,27251 -133513,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,0,0.26633304,14467 -133516,c1ccc2c(c1)OCC(CN1CCCCC1)O2,0,0.21961994,17253 -133528,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,0,0.5002915,6187 -133531,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,1,0.28199828,13638 -133532,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,1,0.4255903,8062 -133556,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0,0.2504875,15353 -133565,O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,0,0.53544706,5345 -133589,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,0,0.84287137,437 -133611,CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)C(C)C)C(C)C,0,0.089805715,26904 -133614,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,0,0.5761643,4475 -133618,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,0,0.30796733,12448 -133622,NC[C@@H]1O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@H](O)[C@H](N)C[C@H](N)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)C(N)[C@H](O)[C@@H]1O,0,0.24277319,15807 -133634,O=C([O-])c1nc(=O)[nH]c(=O)[nH]1,0,0.07700775,27716 -133643,CCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,0,0.80475837,788 -133644,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,0,0.7059634,2121 -133645,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,0,0.5247969,5580 -133649,O=C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2,0,0.27193087,14133 -133654,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,0,0.3697959,9964 -133656,O=C(O)c1cc(O)c2c(c1)O[Bi]O2,0,0.15242818,22164 -133659,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1,0,0.20445399,18302 -133664,O=C1O[Bi]Oc2ccccc21,0,0.28762966,13362 -133681,CN(C)C1=C(C#N)C(c2ccccc2)=NP(N(C)C)(N(C)C)=N1,0,0.30064377,12770 -133683,C=C(C)c1cccc(C(C)(C)NC(=O)NCCCN2CCCC2=O)c1,0,0.15553007,21936 -133685,Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1,0,0.3764069,9713 -133692,O=S(=O)(c1ccc(Sc2nnc3ccccn23)nc1)N1CCOCC1,0,0.1671519,21039 -133695,CC1(C)Cc2cccc(OCC(O)CNCc3ccccn3)c2O1,0,0.21655124,17458 -133696,O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.20834649,18010 -133697,Cc1cc(C)n(-c2nc(C)nc3c2cnn3-c2ccccc2)n1,0,0.551395,4984 -133699,CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.085418664,27194 -133703,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.06570084,28283 -133704,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cn2ccsc2n1,0,0.2508719,15335 -133709,Cc1cc(C)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1,0,0.3201777,11926 -133710,Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C,0,0.1723846,20619 -133716,Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1,0,0.67458457,2616 -133719,Cc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1,0,0.16138278,21482 -133721,Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1,0,0.46261552,7052 -133722,COC(=O)CCc1c(C)c(C(=O)c2ccco2)c2ccccn12,0,0.24315043,15779 -133725,CCc1nnc(NCC(=O)N2CCc3ccccc32)s1,0,0.22647022,16846 -133726,CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1,0,0.1148826,25050 -133728,CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.4097764,8541 -133729,Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1,1,0.18508436,19667 -133731,COc1ccccc1-n1cnnc1SC1CCOC1=O,0,0.14256299,22975 -133733,COC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1,0,0.036223967,29124 -133735,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCc2ccccc2C1,0,0.09384086,26644 -133737,CCCCNC(=O)Nc1ccnn1C1CCCCC1,0,0.1513353,22242 -133738,COC(=O)c1ccc2c(=O)[nH]c(CN3c4ccccc4CC3C)nc2c1,0,0.34074065,11046 -133740,Cc1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)no1,0,0.09306068,26697 -133743,O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1,0,0.35665622,10457 -133747,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O,0,0.16857585,20901 -133752,CC1=Nc2ncnn2C(c2ccccc2)/C1=N\O,0,0.22193949,17108 -133753,CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.048287366,28893 -133760,N#CC1=C(O)CCCn2c1nc1ccccc1c2=O,0,0.48780772,6462 -133762,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCc2ccccc21,0,0.14265807,22967 -133764,Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1,0,0.5957183,4073 -133765,O=C(Cn1nnc(-c2ccccc2)n1)OC1CCOC1=O,0,0.13108931,23834 -133766,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)Cn1cnc2ccccc2c1=O,0,0.4016728,8811 -133767,Cc1nn(C)c(C)c1P(=S)(c1c(C)nn(C)c1C)N(C)C,0,0.41650662,8337 -133773,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2,0,0.68622357,2441 -133775,CCOc1ncccc1C(=O)Oc1ccc2c(c1)OCO2,0,0.22278725,17056 -133777,Cc1noc(C)c1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1,0,0.6873897,2415 -133780,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccoc3)cc12,0,0.44598335,7493 -133791,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.37762776,9666 -133792,O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cn1,0,0.13252607,23735 -133793,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C1CCCCC1,0,0.035112545,29143 -133794,O=C(OCCOc1ccc(Br)cc1)c1cnccn1,0,0.18300338,19806 -133796,Cc1cc(NC(=O)C2CCC2)n(-c2ccccn2)n1,0,0.06965066,28096 -133797,O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1,0,0.12660588,24163 -133798,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(=O)NCc3ccco3)c2n1,0,0.5018735,6142 -133802,Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.06370437,28369 -133803,O=C1CN(C(=O)COC(=O)Cc2ccsc2)c2ccccc2N1,0,0.07183025,27983 -133804,O=C(Cn1nnc2ccccc2c1=O)NCc1ccco1,0,0.15165383,22222 -133806,O=S(=O)(Nc1ncnc2c1oc1ccccc12)c1ccc(Cl)s1,0,0.7319705,1725 -133807,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)NC1CC1,0,0.115296446,25024 -133812,c1cncc(-c2nn[nH]n2)c1,0,0.10644364,25704 -133817,NC(=O)NC(CC(=O)OCC(=O)NC(=O)NCc1ccco1)c1ccc(Cl)cc1,0,0.097763464,26368 -133818,Cc1ccc2nc(CSc3nnc(-c4ccco4)n3-c3ccccc3)cc(=O)n2c1,0,0.35695317,10441 -133820,Cc1cc2nc(C(F)(F)F)[nH]c(=O)n2n1,0,0.18893713,19372 -133821,Cn1ccnc1-c1nc2ccccc2[nH]c1=O,0,0.38100317,9537 -133823,COc1ccccc1OCC(=O)NCC1CCCCC1,0,0.16283348,21369 -133824,Cc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)no1,0,0.033735793,29157 -133826,COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)o3)c2C)cc1,0,0.6463502,3087 -133830,CN1CC(=O)NC1=NC(=O)c1cc(F)c(F)cc1Cl,0,0.18516298,19661 -133832,COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1,0,0.4258731,8054 -133833,Cc1cnc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)cn1,0,0.1998675,18610 -133834,Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,0,0.42486003,8085 -133836,c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1,0,0.4943195,6322 -133839,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1,0,0.14753243,22546 -133846,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.046044376,28940 -133847,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.177366,20213 -133851,CCC(C)n1nccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1,0,0.17353083,20520 -133861,Cc1ccccc1CSCC(=O)NC(=O)NCc1ccco1,0,0.16733813,21020 -133862,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.14545311,22724 -133863,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1,0,0.16825317,20920 -133866,CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.34469548,10886 -133868,COc1ccc(C)cc1NC(=O)CN(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1,0,0.47145075,6831 -133869,Cc1nc(Cc2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)cs1,0,0.3181748,12005 -133874,Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1,0,0.38959837,9245 -133875,COC(=O)c1ccc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)o1,0,0.23660295,16206 -133876,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.23262773,16449 -133877,O=C(OCC(=O)c1c[nH]c2ccccc12)C1=COCCO1,0,0.14529848,22735 -133878,CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21,0,0.85977906,302 -133879,O=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1,0,0.10927836,25500 -133880,Cc1ccsc1C(=O)OC1CCOC1=O,0,0.13475883,23573 -133881,O=C(c1cc(=O)c2ccccc2o1)N1CCCc2ccccc21,0,0.4588052,7153 -133882,Cc1cc(=O)n2c(ccc3ccccc32)c1C#N,0,0.574898,4498 -133883,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1,0,0.07120121,28025 -133885,O=C(CSC1=NCCS1)N1CCCC1,0,0.084871225,27228 -133887,CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C,0,0.22073439,17179 -133891,O=C(COc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08705801,27088 -133893,OC(COCC1COc2ccccc2O1)CN1CCN(c2ccccn2)CC1,0,0.19868039,18682 -133895,C=Cn1c(P(=S)(N2CCOCC2)N2CCOCC2)cc2c1CCCC2,0,0.22673303,16829 -133898,Nn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1,0,0.0848079,27233 -133900,c1cc(C2OCCN2CC2COC3(CCCC3)O2)ccn1,0,0.15437655,22004 -133902,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCN1CCCC1=O,0,0.051699873,28814 -133903,N#Cc1c2n(c(=S)n(-c3ccccn3)c1=O)CCCCC2,0,0.28093648,13690 -133907,Cc1noc(C)c1CSc1nnnn1-c1ccc(Cl)cc1,0,0.444751,7527 -133909,COc1ccc(C(CNC(=O)c2cccnc2SC)N2CCOCC2)cc1,0,0.16522413,21188 -133912,N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2,0,0.13453288,23595 -133916,Cc1cccc2nc(CSCc3ccco3)cn12,0,0.32003698,11932 -133917,Cc1cccc(N2CCN(C(=O)n3ccnc3)CC2)c1C,0,0.20679362,18129 -133921,CCOc1ccc(NC(=O)COC(=O)Cn2cnnn2)cc1OCC,0,0.08447374,27257 -133925,Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccncc1,0,0.06150853,28458 -133926,Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1,0,0.75120497,1438 -133927,O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.20863932,17990 -133928,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.24438736,15706 -133929,CS(=O)(=O)N(C(=O)NC(=O)OCC1COc2ccccc2O1)C1CCCCC1,0,0.080369785,27523 -133932,Cc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1,0,0.09315444,26690 -133933,O=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1,0,0.057530727,28610 -133936,c1ccc(Nc2nn[nH]n2)cc1,0,0.13404511,23624 -133938,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1,0,0.49641657,6269 -133944,Cc1ccc(-n2c(SCc3nnc4n3CCC4)nnc2-c2ccccc2)cc1,0,0.33094704,11435 -133947,CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1,0,0.38424727,9432 -133948,CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2C,0,0.47520244,6743 -133949,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3oc2=O)n1,0,0.35975957,10322 -133950,Oc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1,1,0.61977726,3600 -133952,O=C(Cc1cn2ccsc2n1)NCc1ccccc1,0,0.14649655,22631 -133960,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccncc2)CC1)c1ccncc1,0,0.07533257,27802 -133965,O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.44384518,7547 -133966,Cn1ccnc1P(=S)(c1nccn1C)N1CCOCC1,0,0.10740904,25639 -133968,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2cccnc2)cs1,0,0.28201196,13635 -133970,C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1,0,0.18901794,19369 -133971,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1,0,0.10160916,26075 -133972,Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CC1,0,0.05338094,28758 -133973,CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1cccs1,0,0.3481293,10759 -133982,N=C1C(c2ccccc2)=C(O)C2CCc3ccccc3N12,0,0.61403126,3718 -133989,CN(Cc1cccs1)CC(O)COCc1ccco1,0,0.30427742,12613 -133991,CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1,0,0.12525855,24260 -133992,c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1,0,0.23244102,16461 -133997,CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C,0,0.2735392,14057 -134001,c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,0,0.18333888,19782 -134003,COCCNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1,0,0.14671572,22613 -134004,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1,0,0.16091748,21514 -134005,CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)on1,0,0.08852727,26995 -134006,Cc1occc1-c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C,0,0.29778242,12898 -134007,Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C)c3ccccc31)N(c1ccccc1)C(=O)N2,0,0.4217401,8168 -134009,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2,0,0.06384458,28364 -134010,CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,1,0.62193453,3563 -134013,O=C(OCC1COc2ccccc2O1)c1ccccc1F,0,0.28826797,13329 -134014,O=C1COc2ccc(C(=O)COC(=O)Cn3cnc4ccccc43)cc2N1,0,0.1636302,21319 -134015,Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12,0,0.060737796,28495 -134018,COc1ccc(-n2c(C)cc(C(=O)Cn3nnc4ccccc4c3=O)c2C)cc1,0,0.56625783,4662 -134022,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCCc2ccccc21,0,0.14218707,23008 -134023,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2,0,0.13840672,23291 -134032,O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CCN(c2ccccn2)CC1,0,0.44783112,7439 -134039,Cc1cc(=O)n(C)c(=O)n1CCCNc1ccccc1,0,0.20776615,18045 -134040,COc1ccc(N2C3=[N+](CC2(C)O)c2ccccc2CC3)cc1,0,0.6787302,2555 -134041,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C,0,0.17239024,20616 -134043,CC1(C)Cc2cccc(OCC(=O)Nc3nccs3)c2O1,0,0.14285986,22951 -134047,Cc1csc(=NC(=O)c2ccccc2)n1Cc1ccco1,0,0.30843782,12426 -134052,Cn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O,0,0.22850448,16716 -134060,Cc1cc(NC(=O)COc2nnc(-c3ccccc3)c3ccccc23)no1,0,0.17429014,20462 -134061,O=C(CSc1nnc(NCc2ccccc2)s1)c1ccco1,0,0.17840762,20145 -134062,O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1,0,0.21340264,17662 -134063,Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14270711,22964 -134064,Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccco4)c3)CC2)c1C,1,0.71300656,2032 -134066,O=C(NCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.22343412,17017 -134072,Cc1csc(SCc2c(C(=O)O)oc3ccccc23)n1,0,0.35014516,10689 -134076,COC(=O)C1CCN(C(=O)COC(=O)Cn2cnnn2)CC1,0,0.045580518,28948 -134077,CC12/C(=N/O)C3C4CC5C3/C(=N/O)C1C5C42,0,0.3061061,12539 -134082,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.16390681,21304 -134083,Nc1c(Sc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.51513284,5814 -134085,N#CCc1nc(CSc2nc3ccccc3o2)cs1,0,0.40054834,8852 -134091,CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,1,0.7837827,1056 -134096,N#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1,0,0.5652871,4687 -134097,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12,0,0.20175977,18473 -134101,Cc1ccc(C2(C)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1,0,0.18189262,19892 -134103,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCc2ccccc21,0,0.5051885,6067 -134106,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12,0,0.23914354,16046 -134113,CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21,0,0.8521139,366 -134114,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1,0,0.19560866,18895 -134117,O=c1c2ccccc2nnn1CSc1nnc(-c2ccco2)o1,0,0.27909702,13773 -134118,O=C(CN1CCCc2ccccc21)NCc1ccc2c(c1)OCO2,0,0.24858145,15460 -134120,Cc1nn(-c2ccccc2)c2c1P(=O)(O)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2,1,0.46334156,7028 -134124,O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1,0,0.43505055,7776 -134128,COc1ccc(CC(=O)OCc2nnc(C3COc4ccccc4O3)o2)cc1OC,0,0.283804,13531 -134130,c1cc(-c2nnc3n2CCCCC3)ccn1,0,0.09125847,26806 -134131,COc1cc(C(=O)COC(=O)Cc2cnc3sccn23)cc(OC)c1OC,0,0.25154993,15294 -134134,O=C1CSC(c2ccccn2)N1Cc1cn2ccccc2n1,0,0.20265357,18414 -134135,O=S(=O)(NCC(O)COCc1ccco1)c1cccs1,0,0.24031532,15967 -134137,Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12,0,0.70296437,2172 -134140,O=C(O)C1OC(C(=O)O)C2C1C(F)(F)C2(F)F,0,0.41634429,8341 -134146,CC12CCC(=O)N1C(C(=O)Nc1cccc3ccccc13)CS2,0,0.10029343,26180 -134152,CC(C)(C)P(=O)(c1ccncc1)N1CCCC1,0,0.20270608,18405 -134153,O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.10576866,25752 -134154,O=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.27509084,13983 -134155,O=C(NC1CCCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.12631336,24181 -134158,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)o1,0,0.205009,18262 -134162,O=C(NCc1ccco1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F,0,0.23896952,16058 -134165,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N,0,0.33844924,11148 -134169,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1,0,0.18973427,19323 -134170,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCC1,0,0.09488062,26565 -134171,O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.4790897,6649 -134176,O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12,0,0.59084296,4167 -134180,CCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1,0,0.4638234,7016 -134184,Cn1cnnc1SCC(=O)Nc1ccccc1Sc1ccccc1,0,0.20457917,18295 -134187,CC1CCCC(NC(=O)COC(=O)Cc2cn3ccsc3n2)C1C,0,0.030247984,29195 -134192,O=C(OCC(=O)N1CCCC1)c1ccco1,0,0.07517344,27813 -134193,O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1,0,0.1688681,20877 -134195,CCc1nnc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)s1,0,0.11964301,24671 -134199,O=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2cnnn2)cc1,0,0.25291976,15206 -134201,O=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2,0,0.13565615,23493 -134203,O=C(COc1ccc(-n2cnnn2)cc1)NC(=O)NCc1ccccc1,0,0.16480085,21220 -134208,Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N,0,0.49319908,6342 -134211,N#CC1=C(O)C(c2ccccc2)n2c1nc(=O)c1ccccc12,0,0.4302009,7922 -134212,O=c1c2c3n(c(=O)nc2[nH]n1-c1ccccc1)CCCCC3,0,0.2466464,15565 -134213,Cc1nc(NS(=O)(=O)c2cccs2)c2c3c(sc2n1)CCC3,0,0.6139484,3721 -134214,Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)no1,0,0.022911148,29234 -134215,Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,0,0.68713486,2424 -134217,c1ccc(Cn2nnc3cnccc32)cc1,0,0.1235206,24406 -134218,COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C,0,0.40244326,8779 -134219,Cc1csc(SCC(=O)NCc2cccs2)n1,0,0.20420939,18313 -134220,CC(C)CN(C(=O)COC(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1,0,0.031064264,29191 -134221,Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1,0,0.70017594,2217 -134223,O=C1CN(C(=O)COC(=O)C2=COCCO2)c2ccccc2N1,0,0.12700994,24142 -134224,O=C(CSc1ccc2c(c1)OCCO2)NCc1ccco1,0,0.20823936,18014 -134228,CCc1n[nH]c(=O)n1Cn1c(CC)n[nH]c1=O,0,0.13338347,23676 -134229,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CCCCC3)n2N)c1C,0,0.11061492,25383 -134230,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1,0,0.20949163,17921 -134231,N=c1sccn1CC(=O)Nc1ccccc1Cc1ccccc1,0,0.34304062,10950 -134232,Cc1noc(C)c1COC(=O)c1cc(C)n(-c2ccccc2)c1C,0,0.50726855,6015 -134237,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCCC1=CCCCC1,0,0.03306088,29166 -134238,Cn1c(=O)c2c(nc3sccn32)n(C)c1=O,0,0.26125845,14724 -134239,Cc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.0680908,28168 -134241,CCc1ccc2c(CN3CCc4ccccc43)cc(=O)oc2c1,0,0.6551512,2946 -134244,Cc1cc(N/C=C2\CCCCC2=O)no1,0,0.3886724,9277 -134246,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O,0,0.3355742,11258 -134247,O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1,1,0.2469772,15547 -134249,CC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,0,0.08451754,27254 -134260,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.13071834,23857 -134261,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2o1,0,0.1923139,19118 -134265,O=C(Nc1nn[nH]n1)c1cccc(Oc2ccccc2)c1,0,0.15764198,21758 -134267,CC(C)Cn1c(SCc2nnc(-c3cccs3)o2)nc(O)cc1=O,0,0.28200746,13636 -134268,O=C(C1CCCN1C(=O)c1cccs1)N1CCc2ccccc21,0,0.122823685,24467 -134269,O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12,0,0.23224907,16475 -134271,c1cc(CNC2=NCCCCC2)ccn1,0,0.14019346,23151 -134272,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OC3CCCC3=O)cc12,0,0.27628306,13926 -134282,OC(CNCC(c1ccco1)N1CCCCC1)c1ccccc1,0,0.1976011,18759 -134283,Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1,0,0.07261956,27948 -134284,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nn2cnnc2)cc1,0,0.19190614,19154 -134285,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.22963423,16642 -134286,O=C(CSc1nncs1)NC(=O)NCc1ccccc1,0,0.11297022,25200 -134289,COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.12573771,24221 -134301,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2n1,0,0.38440976,9430 -134302,O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sccn12,0,0.23621525,16236 -134304,O=C(OCn1nnc2ccccc2c1=O)C1=COCCO1,0,0.1381806,23305 -134305,Cc1nnc(NCc2ccco2)c2ccccc12,0,0.30490533,12589 -134306,O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1,0,0.15953346,21614 -134307,O=S(=O)(NC1=NCCC1)c1cccs1,0,0.21083492,17822 -134308,O=P1(c2ccccc2)C=Cn2c1cc1c2CCCC1,0,0.37275937,9867 -134311,c1ccc(Oc2cccc(NC3=NCCC3)c2)cc1,0,0.34568813,10854 -134312,Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.23136841,16525 -134313,O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23,0,0.74529505,1522 -134320,Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12,0,0.027503436,29215 -134321,c1ccc2c(-c3nnc4n3CCCCC4)c[nH]c2c1,0,0.22737387,16792 -134322,O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2,0,0.1120939,25270 -134327,c1ccc(-c2ccc(-n3ccnc3)cc2)cc1,0,0.2829135,13581 -134328,O=C(Cc1c[nH]c2ccccc12)N1CCc2ccccc21,0,0.3436813,10929 -134329,Cc1cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)no1,0,0.12345824,24412 -134330,C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3cccs3)c2c1=O,0,0.56634086,4661 -134338,Cc1csc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1,0,0.43985203,7646 -134339,Nc1nc(CN2CCOCC2)cs1,0,0.21516317,17553 -134346,O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.39542732,9031 -134347,Cc1ccc2nc(NCCCN3CCOCC3)c(C=NCCCN3CCOCC3)c(=O)n2c1,0,0.25919646,14843 -134348,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,0,0.08867554,26984 -134349,O=C(NCc1cccs1)c1cc2c(s1)CCCC2,0,0.46402937,7010 -134353,N#CCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1,0,0.20602953,18183 -134354,Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)n1C,0,0.36152658,10250 -134355,CCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1,0,0.41830975,8287 -134358,O=C(OCc1ccccc1)C1CCCN1C(=O)c1cccs1,0,0.13427077,23615 -134362,O=C(COC(=O)CNC(=O)c1ccco1)NCCN1C(=O)CSC1=O,0,0.031409446,29186 -134369,CCN1CCc2nc(NC(=O)Cc3ccc4c(c3)OCCO4)sc2C1,0,0.51374245,5858 -134370,Cc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O,0,0.10357014,25916 -134374,Nc1nc(-c2ccco2)cs1,0,0.31816316,12006 -134375,O=C(CN1CCN(c2ccccn2)CC1)NCCc1ccccc1,0,0.14198479,23024 -134376,Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1,0,0.050772063,28841 -134380,COc1ncnc(OC)c1NC(=O)c1ccc(F)cc1,0,0.24203941,15859 -134385,O=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1,0,0.32296455,11790 -134386,CC12CS(=O)(=O)CC1SC(=S)N2c1ccccn1,0,0.22905365,16677 -134387,O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21,1,0.22828773,16729 -134389,COCCn1c(SCc2csc(-c3ccccc3)n2)nc2ccccc21,0,0.71876997,1929 -134390,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccco1,0,0.13396607,23631 -134392,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C,0,0.1178072,24817 -134399,CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1,0,0.36491615,10125 -134400,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1,0,0.06310264,28393 -134401,FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2,0,0.4997761,6197 -134403,CS(=O)(=O)N(C(=O)NC(=O)NC1CCS(=O)(=O)C1)C1CCCCC1,0,0.04319244,29010 -134404,Cc1cc(NC(=O)c2ccc3nc(C)sc3c2)no1,0,0.14041564,23126 -134406,O=C(CSC1=NCCS1)N1CCCCCC1,0,0.096978515,26416 -134407,CCOC(=O)C1CCN(C(=O)CSc2n[nH]c(=O)[nH]c2=O)CC1,0,0.027042754,29220 -134410,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12,1,0.6848417,2461 -134414,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,0,0.47715867,6698 -134419,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)NC(=O)NC1CCCCC1,0,0.04577774,28947 -134422,CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,0,0.18586402,19603 -134433,O=C(c1c(Cl)nc2sccn12)N1CCN(c2cccc(Cl)c2)CC1,1,0.5023712,6134 -134437,COc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.16563289,21151 -134438,CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O,0,0.6094901,3793 -134445,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2[nH]1,0,0.224587,16959 -134446,Cc1cc(C)nc(Sc2c(C)n[nH]c2C)n1,0,0.23886192,16066 -134447,Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1,0,0.36432773,10144 -134448,O=C(c1cc2ccccc2o1)n1nnc2ccccc21,0,0.36715636,10057 -134449,CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C,0,0.37101817,9924 -134451,CCc1ccc2nc(NC(=O)c3ccc4c(=O)[nH]c(CN5CCOCC5)nc4c3)sc2c1,0,0.62668747,3467 -134454,O=c1c(-c2ccc(F)cc2)coc2c3c(ccc12)OCCO3,0,0.42572045,8059 -134455,O=C(Nc1ccccc1N1CCOCC1)c1ccc2ccccc2n1,0,0.51011753,5944 -134458,Cc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1,0,0.18499027,19676 -134459,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1,0,0.17694098,20245 -134462,CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O,0,0.309267,12395 -134467,Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1,0,0.40514797,8707 -134470,O=S(=O)(NC1=NCCCCCC1)c1cccs1,0,0.22635926,16859 -134474,CC(CN1CCOCC1)(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.3702206,9948 -134476,CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20815879,18019 -134478,O=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3,0,0.40290543,8764 -134481,CC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1,0,0.19979076,18616 -134482,c1ccc2c(c1)nc(-c1ccncc1)n1nnnc21,0,0.3021281,12708 -134483,N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.1878879,19452 -134485,O=C(COc1cccc(-n2cnnn2)c1)NCCC1=CCCCC1,0,0.1060774,25726 -134499,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21,0,0.13460393,23583 -134500,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1,0,0.23663044,16204 -134502,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1c(C)noc1C,0,0.36009136,10305 -134504,O=C(Cc1cccs1)OCC(=O)c1ccco1,0,0.12446987,24321 -134505,N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1,0,0.11502624,25040 -134509,Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1,0,0.28355354,13549 -134510,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)C1=COCCO1,0,0.11434157,25095 -134511,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cc(=O)[nH]c3ccccc23)cc1,1,0.19195652,19148 -134512,OC1CC(c2ccco2)NC2(CCCCC2)C1,0,0.2656694,14497 -134516,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2,0,0.11324094,25185 -134518,CCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)C1CCS(=O)(=O)C1,0,0.08224975,27387 -134524,Cc1ccc2c(CC(=O)OCc3csc(C)n3)coc2c1,0,0.35681295,10446 -134525,Nn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccccc1F,0,0.0384408,29096 -134526,CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1,0,0.18774532,19459 -134529,O=C(Cc1ccsc1)NCC(c1ccco1)N1CCCCC1,0,0.17103863,20715 -134530,O=C(COC(=O)c1ccc[nH]c1=O)NCC1CCCO1,0,0.07200921,27973 -134531,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccoc2C)n1N,0,0.14443123,22803 -134534,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1,0,0.055880446,28669 -134535,COc1ccc(C(CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCCC2)cc1,0,0.29651934,12950 -134540,Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],0,0.17515731,20379 -134541,Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1,1,0.36791793,10034 -134544,CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1,0,0.6155417,3688 -134545,CN(C)P1(N(C)C)=NC(c2ccccc2)=c2c(N)nn(C)c2=N1,0,0.3547175,10521 -134546,CCOC(=O)C1=C(C)N=C(/N=C/N(C)C)SC1c1ccccc1,0,0.48899275,6429 -134548,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4nnco4)cc3)CC2)cc1,0,0.13396932,23630 -134550,Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccco2)c1,0,0.1550036,21968 -134551,CC(=O)N1CCc2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.18378083,19755 -134556,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC(=O)N1,0,0.16555838,21157 -134558,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1,0,0.08161901,27436 -134559,O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12,0,0.42646784,8041 -134562,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1,0,0.07557798,27795 -134563,Cc1c(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c(=O)n(-c2ccccc2)n1C,0,0.15360478,22054 -134565,O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1,0,0.6163304,3673 -134567,COc1ccc(C)cc1-n1nnnc1SCC1CCCCO1,0,0.2124799,17727 -134570,CN1CCN(c2ccc(Cl)cc2NC(=O)C2COc3ccccc3O2)CC1,0,0.58999515,4188 -134576,O=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1,0,0.15173647,22211 -134577,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1,0,0.076120354,27765 -134580,CCCn1nc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O,0,0.15739925,21781 -134581,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1,0,0.26067412,14758 -134582,Cc1cc(Nc2ncc(Cl)cc2Cl)n[nH]1,0,0.38704282,9341 -134583,CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n[nH]c1=O,0,0.08481322,27232 -134585,CCOC(=O)C1CCN(C(=O)COC(=O)CCOc2ccc(C)cc2)CC1,0,0.08152626,27441 -134589,O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16510954,21197 -134592,Cc1sc2ncnc(OCC(=O)NCC3CCCO3)c2c1C,0,0.20712426,18100 -134593,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.16969885,20810 -134594,CC1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1,0,0.09808209,26344 -134601,CN(c1cc(=O)n2ccccc2n1)C1CCCCC1,0,0.24876867,15441 -134604,O=c1c2ccccc2nnn1CSc1ncnc2ccccc12,0,0.37204415,9888 -134605,CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1,0,0.16761795,20986 -134609,COc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1F,0,0.29581064,12983 -134613,Cc1ccc(CNC2=NCCCCC2)n1C,0,0.23703356,16182 -134618,CCOC(=O)N1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1,0,0.09995398,26203 -134619,O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2,0,0.2106581,17833 -134623,CN1CCC(N(C)C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1,1,0.21192485,17763 -134624,O=C(OCC(=O)N1CCOCC1)c1ccccc1SCC(=O)N1CCCC1,0,0.049008656,28876 -134626,Cc1ccc2c(CC(=O)NCc3ccc4c(c3)OCO4)coc2c1,0,0.52662975,5535 -134628,O=C(Nc1nccs1)c1ccc2nccnc2c1,0,0.14092256,23093 -134631,C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc12,0,0.30545986,12565 -134634,CCOc1ncccc1C(=O)NCC1(N2CCOCC2)CCCCC1,0,0.1386743,23268 -134636,COc1ccccc1NCCC(=O)OCC(=O)NCc1ccco1,0,0.08262387,27362 -134638,c1cn2cc(CSC3CCCCC3)nc2s1,0,0.1981742,18716 -134639,O=C(Cc1cn2ccsc2n1)Nc1cccc2cnccc12,0,0.16999982,20786 -134642,O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1,0,0.3236397,11753 -134643,CCOC(=O)c1c(P(=O)(N2CCOCC2)N2CCOCC2)noc1N,0,0.14721873,22580 -134644,CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.10716448,25651 -134647,O=c1cc(COn2nnc3ccc(C(F)(F)F)cc32)nc2sccn12,0,0.42237014,8151 -134651,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC,0,0.21178265,17771 -134653,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(=O)c2ccccc2o1,0,0.09622326,26471 -134655,O=C(OCn1nnc2ccccc2c1=O)C1COc2ccccc2O1,0,0.22205226,17096 -134656,c1ccc(-n2nnnc2-n2nnc3ccccc32)cc1,0,0.32471302,11711 -134657,O=C(OC1CCCCC1=O)c1cc(=O)c2ccccc2o1,0,0.18471913,19694 -134659,COCCNC(=O)c1snc2ccc(Cl)cc12,0,0.3600365,10309 -134661,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3)nnc12,0,0.09226948,26743 -134663,O=C(CN1CCN(Cc2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.123247944,24429 -134666,c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2,0,0.3728855,9859 -134667,O=c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH]1,0,0.12950836,23963 -134671,C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccncc1,0,0.2137317,17640 -134675,COc1ccccc1C(=O)NCCC(=O)N1CC(=O)Nc2ccccc21,0,0.16631737,21100 -134676,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C,0,0.55236226,4965 -134678,O=P(C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)(N1CCOCC1)N1CCOCC1,0,0.4050428,8710 -134683,COc1ccccc1-n1cnnc1SCC(=O)c1ccc[nH]1,0,0.22800478,16750 -134685,CCOC(=O)Cc1csc(SCn2nnc3ccccc3c2=O)n1,0,0.110012196,25432 -134686,C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C,0,0.27521902,13976 -134688,COc1cc(/C=C/C2=NC(=O)C(C)(C)O2)ccc1O,0,0.76869494,1217 -134689,COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1,0,0.24336137,15761 -134690,CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c(C)c2c1,0,0.22226508,17083 -134691,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC,0,0.16098659,21508 -134695,CCOc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1OC,0,0.28708538,13382 -134707,O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccccc1,0,0.38147953,9518 -134709,O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1,0,0.30558783,12559 -134710,Cc1noc(C)c1CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.23068345,16570 -134712,CCC1(CC)NC(=O)N(CC(=O)OCn2nnc3ccccc3c2=O)C1=O,0,0.116903394,24904 -134714,Nn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O,0,0.08418,27270 -134716,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.21705317,17425 -134721,Cc1nc2ccccn2c1P(=Nc1ccccc1)(N(C)C)N(C)C,0,0.39317864,9105 -134722,Cc1cc(=O)cc(C)n1-c1ccc2c(c1)nc(C)n2-c1ccccc1,0,0.5436858,5162 -134723,C=CCn1sc(N)c(C(=O)OCC)c1=S,0,0.2767875,13899 -134726,O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21,1,0.2961612,12968 -134728,Cc1cn2nc(N)c3ccccc3c2n1,0,0.41758344,8305 -134733,Cc1ccccc1Nc1nc(N)nc(CSCc2c(C)noc2C)n1,0,0.51285124,5876 -134736,Cn1cccc1C(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12,0,0.2621334,14686 -134737,Cc1cc(C)n2cc(CSC3=NCCS3)nc2n1,0,0.24695688,15548 -134738,CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1,0,0.1954916,18903 -134740,O=C(CSC1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.13945046,23205 -134743,Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,0,0.07863872,27627 -134745,CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1,0,0.40934008,8556 -134747,Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.6466651,3083 -134752,CC(C)C1O/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)NC1=O,0,0.41957086,8239 -134753,O=C(CCOc1ccccc1)OCC(=O)c1cc2ccccc2o1,0,0.12492164,24284 -134756,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)Cc1cccs1,0,0.21521421,17547 -134757,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OC1CCOC1=O,0,0.19471087,18954 -134758,CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1,0,0.20674233,18134 -134759,CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1,0,0.21773653,17378 -134761,CN(CCc1ccccn1)c1ncnc2[nH]ncc12,0,0.23693521,16188 -134762,O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1,0,0.39815,8936 -134764,O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1cccs1,0,0.19851403,18691 -134768,O=C(COC(=O)CSCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1,0,0.07825006,27645 -134773,O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1,0,0.09267976,26719 -134775,Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1,0,0.5272423,5524 -134777,CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1,0,0.3168371,12075 -134781,O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCC1,0,0.07885151,27614 -134784,CS/C(=N\S(=O)(=O)c1cccs1)NC(=O)CSc1nc2ccccc2s1,0,0.25393438,15134 -134786,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccccc1,0,0.15526398,21956 -134789,C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,0,0.3593751,10344 -134790,Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1,0,0.6536829,2962 -134795,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1,0,0.4059496,8683 -134796,O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2,0,0.31065398,12345 -134797,Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1,0,0.38229728,9492 -134801,Cn1nnnc1SCc1nc2ccccc2s1,0,0.2819464,13640 -134802,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.21384802,17631 -134804,O=C(CN1CCN(c2ccccn2)CC1)NC1CCCC1,0,0.18602075,19592 -134805,CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1,0,0.5316161,5430 -134806,Cc1cc(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)no1,0,0.2123092,17738 -134808,O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1875393,19478 -134809,N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N,1,0.5494187,5034 -134811,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C,0,0.21194786,17761 -134814,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1,0,0.09001041,26890 -134816,FC(F)(F)c1cnc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1,0,0.4777337,6686 -134820,Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2c(C)noc2C)c1,0,0.43169743,7877 -134823,NC(=O)NC(Cc1ccccc1)C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.053292494,28761 -134832,NS(=O)(=O)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1,0,0.4000783,8869 -134834,O=C(Nc1ccccc1)C1=C(N2CCOCC2)/C(=C/c2cccnc2)CC1,0,0.4435196,7555 -134835,O=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1,0,0.09751634,26384 -134836,O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,0,0.12252148,24491 -134837,O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)N1,0,0.08203884,27406 -134839,COc1cc(-c2nnc(CSc3nnc4nc(C)cc(C)n34)o2)cc(OC)c1OC,0,0.46016786,7106 -134842,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1,0,0.3232639,11779 -134845,O=C(c1ccc2c(c1)OCCO2)N(c1ccccn1)C1CCCCC1,0,0.16801214,20942 -134846,CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C,0,0.76030034,1317 -134847,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1,0,0.26720414,14413 -134851,O=C(COC(=O)c1ccccn1)NCCCc1ccccc1,0,0.07823157,27646 -134853,Cc1noc(C)c1COC(=O)Cn1c(C)nc2ccccc21,0,0.32609102,11643 -134860,Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1,0,0.41470557,8382 -134863,CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21,0,0.51374,5859 -134866,c1ccc(N2CCN(c3cnccn3)CC2)nc1,0,0.21572325,17509 -134869,Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c(C)o1,0,0.09079778,26839 -134871,Cn1cnnc1SCC(=O)c1ccco1,0,0.17953639,20065 -134872,Cc1[nH]c2ccccc2c1C1=CN2CCS(=O)(=O)N=C2S1,0,0.42536846,8067 -134874,C(=N/c1nccs1)\Nc1nccs1,0,0.26789203,14368 -134875,O=C(CCC(=O)c1cccs1)OCc1nnc(-c2ccccc2)o1,0,0.14640342,22636 -134878,c1ccn2c(Cc3nnc4ccccn34)nnc2c1,0,0.24233398,15838 -134880,CN1CCN(C(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19934373,18636 -134883,O=C(CSc1ncn[nH]1)NCCCc1ccccc1,0,0.10762767,25623 -134886,CC1(C)C2CC=C(/C=N/n3cnnc3)C1C2,0,0.18532032,19644 -134891,Cc1occc1-c1n[nH]c(-c2nc3ccccc3[nH]2)c1-c1ccccc1,0,0.72675353,1802 -134893,O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,0,0.21464288,17579 -134894,O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.17508206,20387 -134897,NC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC2,0,0.50545985,6061 -134899,COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC,0,0.63263613,3337 -134902,COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C,0,0.38901663,9265 -134903,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.17264482,20601 -134904,Cc1ccc2c(c1)C1CN(C)CCC1N2CC(=O)N(C)c1ccccc1,0,0.2538399,15142 -134905,COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O,0,0.4296886,7936 -134907,CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1,0,0.45062444,7353 -134912,O=P(Nc1nccs1)(c1ccccc1)c1ccccc1,0,0.2574536,14937 -134913,Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)s1,0,0.13252722,23734 -134921,Cc1ccc(NC(=O)CN2CC(C)SC2=NC2CCCCC2)cc1,0,0.18043917,20000 -134922,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2,1,0.17305861,20563 -134923,Cc1noc(C)c1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O,0,0.33570927,11252 -134925,Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O,0,0.17381914,20498 -134926,O=C1NC2=C(C(=O)CCC2)C(c2ccc3ncccc3c2)N1,0,0.34941095,10718 -134928,Cc1cc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)c(C)n1CC1CCCO1,0,0.3890597,9263 -134930,Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)o3)nc2n1,0,0.40055212,8851 -134934,O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CCS(=O)(=O)C1,0,0.06798467,28176 -134936,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2=O)s1,0,0.12813231,24060 -134942,Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1,0,0.14638364,22642 -134943,Cc1cc(C)c(C(=O)COC(=O)Cn2cnnn2)cc1C,0,0.1106812,25379 -134947,O=C(CN1CCOCC1)Nc1scc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.0897532,26908 -134949,O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.8490561,389 -134950,COc1ccc(-n2cnnc2SCc2ncc(-c3ccccc3)o2)cc1,0,0.5466964,5090 -134953,Cc1cc(C)c(C(=O)CSc2n[nH]c(=O)n2C2CC2)cc1C,0,0.16482627,21218 -134957,Cc1cc(C)c(NC(=O)C2CSCCS2)c(C)c1,0,0.15019801,22313 -134958,COCC(C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C,0,0.43650752,7729 -134959,O=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.34488145,10880 -134960,COc1ccccc1OCCNC1=NCCC1,0,0.18430673,19730 -134961,CC1CCCCN1C(=O)COc1ccc(NC(=O)c2ccco2)cc1,0,0.116190106,24951 -134962,COc1ccc(C(=O)OCCNC(=O)c2c(Cl)nc3ccccn23)cc1,0,0.3013152,12740 -134968,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.20265408,18413 -134969,c1ccc(-c2nnc(SCc3cn4ccsc4n3)o2)cc1,0,0.1335698,23664 -134970,c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1,0,0.45373788,7272 -134973,Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O,0,0.5130797,5870 -134975,COC(=O)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)o1,0,0.16155452,21467 -134979,O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1,0,0.3680366,10032 -134980,Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1,0,0.42189026,8163 -134983,CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21,1,0.7147359,2002 -134993,CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O,0,0.21432982,17599 -134996,Cc1noc(C)c1COC(=O)C1COc2ccccc2O1,0,0.24311654,15782 -134999,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.17997195,20036 -135000,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1cccnc1,0,0.14702016,22591 -135006,O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2,0,0.088347554,27003 -135013,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cnccn1,0,0.16668515,21066 -135014,Cc1ccc(C)n1-c1ncn[nH]1,0,0.21570706,17511 -135015,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)noc3C)c2C)cc1,0,0.6098538,3787 -135016,O=c1ccc(=O)n2n1CC(O)C2,0,0.14827774,22479 -135017,Cc1cc(C(=O)N2CCc3ccccc32)c2ccccc2n1,0,0.67023224,2694 -135019,N#CC(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1nc2ccccc2[nH]1,0,0.22117731,17154 -135020,COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1,0,0.26904705,14301 -135031,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccco1,0,0.25658506,14988 -135032,COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1,0,0.22268793,17061 -135036,COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1OC,0,0.6743127,2623 -135041,Cc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1,0,0.25713333,14954 -135042,Cn1c(N2CCOCC2)nc(-c2ccccc2)c1-c1ccccc1,0,0.65666777,2926 -135043,CC(C)c1nc(-c2c(N)n(C)c(=O)n(C)c2=O)sc1C(=O)C(C)(C)C,0,0.34422222,10910 -135044,O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1,0,0.16073447,21530 -135046,Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1,0,0.46054587,7094 -135047,CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C)nn2CCC#N,1,0.6070153,3839 -135054,O=C(OCc1nc2ccccc2s1)c1cnccn1,0,0.30427003,12615 -135059,O=C(CSCC(=O)N1CCCCC1)OCC(=O)c1c[nH]c2ccccc12,0,0.054065898,28730 -135062,CC(=O)Nc1ccccc1OCc1nnc(-c2cccs2)o1,0,0.20669073,18140 -135063,COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1,0,0.44871172,7412 -135064,C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,0,0.07155292,27997 -135065,CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1,0,0.39212814,9141 -135067,O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1,0,0.6533466,2969 -135071,OC(COCc1ccco1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3306357,11453 -135072,CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1,0,0.08546674,27190 -135073,Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1,1,0.5200834,5678 -135075,Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,1,0.745406,1518 -135077,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1,0,0.21412794,17618 -135080,Nn1c(Cc2cccc3ccccc23)nnc1SC1CCOC1=O,0,0.102333024,26016 -135083,O=C(CCCn1c(=O)oc2ccccc21)Nc1cccnc1,0,0.1453561,22732 -135085,O=C(CCC(=O)c1cccs1)NCCCN1CCCC1=O,0,0.07524864,27808 -135086,O=C(Cc1cn2ccsc2n1)Nc1ccccn1,0,0.07165141,27989 -135088,N#Cc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1,0,0.23610839,16245 -135090,O=C(CN1CCN(Cc2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.18001603,20031 -135092,Cc1noc(C)c1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.41507268,8370 -135093,N#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1,0,0.27708736,13883 -135094,Cc1c(NCc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.2003255,18576 -135097,O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21,0,0.2499848,15383 -135098,Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.27668062,13907 -135101,c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1,0,0.61795825,3642 -135102,C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O,0,0.34231097,10975 -135103,Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1,0,0.31702295,12068 -135104,CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1,0,0.27504358,13985 -135108,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1,0,0.09139574,26797 -135110,C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1,0,0.31901267,11973 -135111,O=C(c1c(Cl)nc2sccn12)N1CCCc2ccccc21,0,0.46972373,6874 -135113,CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C,0,0.5480372,5061 -135116,Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2C)no1,0,0.11450649,25076 -135126,O=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1,0,0.24352463,15750 -135127,COc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.108726814,25551 -135130,O=c1[nH]c2ccccc2nc1-c1cccs1,0,0.53007317,5455 -135136,Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1,0,0.17202812,20640 -135137,Cc1cccc(-n2nnnc2SCC(=O)NCCN2C(=O)CSC2=O)c1,0,0.09965902,26218 -135139,COC(=O)C1(S(=O)(=O)C2(C(=O)OC)CCCC2)CCCC1,0,0.13141555,23817 -135140,CC1(C)Cc2nc(N)c(=O)sc2C1,0,0.24470311,15692 -135143,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.15789682,21737 -135144,COCCNC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2,0,0.13864547,23274 -135145,Cc1cc(C2N=C(N)Nc3nc4ccccc4n32)c(C)n1-c1ccccc1Cl,0,0.8393514,464 -135148,CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.13248508,23737 -135163,O=C(OCC(=O)N1CCCC1)c1ccccc1OCc1ccccc1,0,0.0920746,26754 -135165,CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.19164582,19174 -135167,OC(COCc1cccs1)CN1CCCCCC1,0,0.24056508,15950 -135171,C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1,0,0.4172635,8315 -135172,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.27180204,14141 -135176,Cn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.1177119,24825 -135179,CC1(C)CC2CC(C)(CN2CC(=O)C(C#N)c2ccccc2)C1,0,0.112343736,25248 -135180,CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C,0,0.16377066,21312 -135181,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)n2)n1,0,0.6655187,2778 -135182,CCCc1cc(=O)[nH]c(SCC(=O)CSc2nc(CCC)cc(=O)[nH]2)n1,0,0.20895419,17968 -135190,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14938793,22392 -135193,O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCc2ccccc21,0,0.05932367,28547 -135198,Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12,0,0.5878174,4234 -135200,CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc2c1CCC2,0,0.46575856,6965 -135205,O=C(OC1CCOC1=O)c1ccc2ncsc2c1,0,0.2565982,14986 -135206,O=C(CCN1C(=O)c2ccccc2C1=O)OCn1nnc2ccccc2c1=O,0,0.22032231,17202 -135208,O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1,0,0.13186996,23775 -135212,CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21,0,0.14080305,23103 -135215,CCOc1ccccc1NC(=O)CN(c1nccs1)S(=O)(=O)c1ccc(N)cc1,0,0.3294107,11500 -135216,O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.32813057,11568 -135218,Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,0,0.1259491,24205 -135220,COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1,0,0.18975332,19320 -135221,Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1C,0,0.033708304,29158 -135222,CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)CC1,0,0.065901965,28273 -135223,Cc1ccc2cccc(OCC(=O)NCc3ccco3)c2n1,0,0.43073335,7910 -135225,O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21,0,0.5093071,5963 -135229,COc1cc(CC(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.5452112,5127 -135232,Cc1cc(C(=O)Nc2cccc3ncccc23)no1,0,0.45865595,7156 -135233,CCN1CCCC1CNC1=NCCCCC1,0,0.24862729,15456 -135235,O=S(=O)(Cc1nc2ccccc2s1)c1ccccc1,0,0.530028,5458 -135237,CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.43206173,7865 -135238,O=C(CCC(=O)c1ccc(F)cc1)OC1CCOC1=O,0,0.16435644,21261 -135240,O=C(Cn1nnc2ccccc2c1=O)NC1CCCc2ccccc21,0,0.19577323,18885 -135241,CC(C)(C)c1nnc2sc(SCCN3C(=O)c4ccccc4C3=O)nn2c1=O,0,0.3006631,12768 -135242,O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1,0,0.36917514,9994 -135243,CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1,0,0.14272337,22962 -135252,Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1,0,0.41268247,8447 -135253,Cc1ccc2c(CN3C(=O)NC4(CCCCC4)C3=O)cc(=O)oc2c1C,0,0.16582364,21136 -135257,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.087369606,27064 -135262,CCNC(=O)/N=C1/NC(=O)C(C(C)C)O1,0,0.14861876,22458 -135266,Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O,0,0.25173873,15275 -135267,CCC(c1nnc(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)o1)N(C)C,0,0.070830934,28040 -135268,O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1,0,0.16479649,21221 -135277,COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC,0,0.17186631,20647 -135279,Nc1nc(-c2ccco2)c(-c2ccco2)s1,0,0.47695422,6705 -135282,CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O,0,0.26194853,14693 -135283,Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1,0,0.2266985,16831 -135284,O=C(CN1CCc2ccccc2C1)c1cccs1,0,0.27570847,13949 -135286,CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.6305351,3379 -135287,c1ccc(-c2nnnn2CCOCCn2nnnc2-c2ccccc2)cc1,0,0.3914737,9162 -135289,Cc1csc(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1,0,0.23693621,16187 -135291,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1,0,0.16017677,21567 -135292,O=C(CC1CCCC1)Nc1nc2ccccc2[nH]1,0,0.23711583,16173 -135293,Cc1ccc(C)c(C(=O)c2c(C)nc3sccn23)c1,0,0.4570496,7202 -135294,O=S(=O)(c1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1,0,0.32890317,11526 -135296,O=C(Nn1cnnc1)c1cc(-c2ccccn2)nc2ccccc12,0,0.40806058,8618 -135297,Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O,0,0.10928728,25499 -135299,CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N,0,0.91952604,49 -135300,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC1CCCCC1,0,0.09782815,26364 -135305,O=C(COC(=O)COc1ccc(Nc2ccccc2)cc1)NCc1ccco1,0,0.17562018,20341 -135307,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)noc1C,1,0.48064864,6619 -135308,c1cncc(-c2nnc3n2CCC3)c1,0,0.09523321,26545 -135310,Cc1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1,0,0.25322193,15181 -135311,COCc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)oc2ccccc12,0,0.6877313,2408 -135312,COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cn1,0,0.2998239,12811 -135318,Cc1c(C)n(C(=O)CSc2ncn[nH]2)c2ccccc12,0,0.23979048,16002 -135320,O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1,0,0.27953535,13751 -135321,O=C(c1cnccn1)N1CCc2ccccc21,0,0.1470459,22590 -135322,COC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1,0,0.43078867,7908 -135323,O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1,0,0.42715964,8022 -135327,O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2,0,0.17243533,20612 -135334,Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12,0,0.60930306,3800 -135335,CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1,0,0.5895243,4196 -135338,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC=C(c2ccccc2)CC1,0,0.33936992,11107 -135339,CC1(C)CC(=O)C=C(NCC2CCCO2)C1,0,0.18194696,19884 -135341,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C,0,0.11161577,25305 -135344,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1,0,0.242807,15802 -135345,O=C(CSc1nc(-c2ccccc2)cs1)Nc1nccs1,0,0.23985697,15998 -135346,COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)OCCO2,0,0.30997843,12374 -135350,Cc1ccccc1Nc1nc(N)nc(CN(C)c2ccccc2)n1,0,0.43160993,7882 -135352,O=C(CC1CCCC1)Nc1nnc(C2CC2)s1,0,0.19855703,18688 -135355,Cc1cc(C)n(-c2ccc(-n3ccnc3)nn2)n1,0,0.0992767,26249 -135357,Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C,0,0.32236612,11820 -135358,O=C(CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1,0,0.11274026,25220 -135359,CC1CCCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1C,0,0.1479167,22512 -135360,Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1,0,0.5191297,5702 -135363,Cc1noc(C)c1COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16296785,21358 -135364,CCn1c(SC(=O)NC2CCCCC2)nnc1-c1cccs1,0,0.14684457,22600 -135367,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C,0,0.21956424,17257 -135369,CC1(C)CSC(=S)N1S(=O)(=O)c1ccccc1,0,0.264783,14533 -135374,CN1C=C(C(F)(F)F)C=C/C1=C(\C#N)c1nnc2n1CCCCC2,0,0.3076451,12464 -135376,Cn1c(=NC(=O)c2cnccn2)sc2ccccc21,0,0.30590108,12546 -135378,CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccco2)cc1,0,0.27478102,14002 -135379,c1ccc(-n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1,0,0.29367155,13078 -135381,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CCN3CCOCC3)c2)c1,0,0.32959032,11490 -135385,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C34CCC(CC3)C4)cc2)c1C,0,0.1834995,19770 -135386,CC(=Nc1ccc2c(c1)nc(CO)n2C)C1=C(O)CC(C)(C)CC1=O,0,0.29223102,13148 -135388,C=C(C)c1cccc(C(C)(C)NC(=O)NCCCn2ccnc2)c1,0,0.23256917,16451 -135389,c1ccc2c(c1)CCCC2NC1=NCCC1,0,0.27508706,13984 -135394,Cc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1,0,0.15384075,22041 -135397,O=C(COc1ccc(-c2nnco2)cc1)NC1CCCc2ccccc21,0,0.19970897,18618 -135400,Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C,0,0.4199367,8222 -135404,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCc2ccccc2C1,0,0.12479123,24294 -135405,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)no1,0,0.16890049,20876 -135408,O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccco1,0,0.17714581,20228 -135412,C1CCN=C(Nc2nc3c(s2)CCCC3)CC1,0,0.32764876,11585 -135414,OCCn1nc2c3ccccc3nc-2n(-c2ccccc2)c1=S,0,0.5939677,4107 -135416,COc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.2180839,17356 -135418,COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1,0,0.37626937,9723 -135421,CCCn1nc(-c2nnc(-c3ccc(C)c(C)c3)o2)c2ccccc2c1=O,0,0.5570208,4886 -135424,O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1,0,0.5513082,4988 -135425,COc1ccccc1CNC(=O)CNCC1CCCO1,0,0.18344438,19773 -135429,O=C(NCCc1ccccn1)c1n[nH]c(=O)c2ccccc12,0,0.17771432,20191 -135430,O=C(c1ccncc1)c1nccn1-c1ccccn1,0,0.13596503,23474 -135433,CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,0,0.38253498,9485 -135435,CC12COC3(C(=O)N4CCN(c5ccccn5)CC4)CC1CCC32C,0,0.14891319,22433 -135436,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)s1,1,0.4439825,7545 -135437,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1,0,0.15713975,21799 -135438,O=C(CSc1nnc2ccccn12)NCc1cccs1,0,0.13167304,23796 -135444,N=c1sccn1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16490537,21212 -135447,Cc1nn(-c2ccccc2)c(C)c1P(=O)(c1ccccc1)N(C)C,0,0.44465896,7530 -135450,Cc1cc(=S)cc(C)n1CCCn1ccnc1,0,0.27798852,13827 -135455,O=C(CC1(C(F)(F)F)OCCO1)Nc1ccc2c(c1)OCO2,0,0.25691256,14967 -135456,Cc1cnc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cn1,0,0.15303254,22102 -135462,COC(=O)c1ccc2c(c1)S(=O)(=O)NC(=NCc1ccco1)S2,0,0.2893229,13277 -135463,CN(C(=O)c1ccco1)C1(c2ccccc2Cl)CCCCC1=O,0,0.24499531,15675 -135469,O=C(NC1=NCCS1)c1ccncc1,0,0.11621025,24949 -135470,CNc1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1,0,0.5512207,4990 -135472,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1,0,0.28951675,13267 -135483,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccc2c(c1)CCC2,0,0.1781477,20162 -135486,O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1,0,0.38928363,9254 -135487,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.030597815,29193 -135490,Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.50362664,6107 -135491,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1c(C)noc1C,0,0.269573,14270 -135494,CC(C)(C)P(=NC(=O)c1ccc(F)cc1)(N1CCOCC1)N1CCOCC1,0,0.2724852,14109 -135498,c1ccc(-n2nnnc2Oc2ccc(-c3nnco3)cc2)cc1,0,0.36787933,10035 -135500,CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)[nH]c1=O,0,0.16667934,21068 -135501,O=C(OCC(=O)N1CCc2ccccc21)c1ccc[n+]([O-])c1,0,0.13719738,23389 -135503,O=C(CSCc1ccco1)c1cccs1,0,0.3186743,11989 -135505,Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)c(S(=O)(=O)N2CCOCC2)c1,0,0.12905157,23999 -135508,Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1,0,0.046553966,28928 -135509,Cc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)no1,0,0.059375737,28545 -135510,N=c1oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2,0,0.57816744,4421 -135511,O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1)N1CCOCC1,1,0.5934188,4115 -135512,O=C(Cc1cn2ccsc2n1)NCCc1ccc(F)cc1,0,0.09553569,26524 -135518,O=C(Nc1ccc2c(c1)CCC2)C1COc2ccccc2O1,0,0.4097913,8540 -135520,N#Cc1ccsc1NC(=O)c1ccccn1,0,0.44590053,7494 -135525,Cc1ccc2c(COC(=O)C3=COCCO3)cc(=O)oc2c1,0,0.28192818,13642 -135526,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1,0,0.119321026,24695 -135528,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)CCC2,0,0.20497924,18264 -135529,O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)nc2sccn12,0,0.3782041,9636 -135531,c1cncc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1,0,0.6181241,3635 -135532,Cc1ccc2c(Cl)cc(Cl)c(OCc3c(C)noc3C)c2n1,0,0.6855417,2449 -135534,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.23441686,16346 -135535,O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2,0,0.078437254,27636 -135536,c1ccn2cc(CSC3=NCCS3)nc2c1,0,0.17593983,20317 -135537,O=c1c2ccccc2c(C=NCCCN2CCOCC2)c(O)n1Cc1ccccc1,0,0.51436144,5838 -135538,Cc1csc(/C(=N\O)c2csc(C)n2)n1,0,0.22460905,16956 -135540,COc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1,0,0.53045124,5453 -135541,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC1CCCCC1,0,0.212342,17735 -135544,O=C(COC(=O)Cc1cn2ccsc2n1)Nc1nc2ccccc2s1,0,0.06501328,28315 -135545,O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.5135697,5861 -135546,O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.52760005,5516 -135547,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.2169026,17437 -135549,COc1ccc(C(C)=O)cc1CN1C(=O)C(C)N(c2ccc(C)cc2)C1=O,0,0.16549835,21160 -135550,CCOC(=O)c1c(N)sc2c1CCS(=O)(=O)C2,0,0.22058474,17189 -135557,c1cc(CNc2ccc3c(c2)OCO3)ccn1,0,0.17060882,20748 -135558,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC(=O)NCc1ccco1,0,0.119574904,24677 -135562,COC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,0,0.2727453,14097 -135563,O=S1(=O)CCC(NCC2CCCO2)C1,0,0.17849733,20138 -135564,CC(OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1,0,0.04830161,28890 -135566,c1ccn2c(SCc3ccc4c(c3)OCO4)nnc2c1,0,0.12316845,24437 -135567,O=C(COc1ncnc2ccccc12)NCCCN1CCCC1=O,0,0.06606922,28265 -135576,COc1ccccc1OCc1csc(NC(=O)c2ccco2)n1,0,0.42856327,7979 -135578,CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC,0,0.21519439,17548 -135579,O=C(c1ccco1)N1CCN(CC(O)COc2ccc3oc4ccccc4c3c2)CC1,0,0.42297965,8131 -135582,S=c1[nH]ncc2ccccc12,0,0.1883889,19422 -135584,Cc1cc(-n2c(C)cc(C(=O)CSc3ccc4c(c3)OCCO4)c2C)no1,0,0.6424102,3165 -135585,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2=NCCS2)cc1,0,0.08983417,26902 -135586,O=C(CSc1nnc(-c2ccco2)o1)NC(=O)Cc1ccccc1,0,0.117265016,24870 -135589,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCn3ccnc3)c2C)cc1,0,0.2120149,17758 -135592,CCOc1ncccc1C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.39733613,8957 -135599,Cc1noc(C)c1COC(=O)CCN1c2ccccc2Sc2ccccc21,0,0.54348004,5163 -135601,Cc1noc(C)c1CSc1nnc(-c2ccccc2F)n1CCc1ccccc1,0,0.5150474,5818 -135604,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.43955907,7652 -135605,CN=c1scc(C)n1/N=C/c1ccc2c(c1)OCO2,0,0.33981907,11087 -135609,CCCCNc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1,0,0.3304381,11467 -135612,Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.1583744,21690 -135615,O=C(CNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.16398188,21293 -135618,O=C(COc1ncnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1,0,0.086582445,27117 -135619,O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,0,0.2733759,14070 -135625,CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O,0,0.13809408,23313 -135627,COc1ccc2ccc(Oc3ncccn3)cc2c1,0,0.51961297,5694 -135628,N#C/C(=C(\O)c1ccco1)c1ccccn1,0,0.24055167,15953 -135629,O=C(Cc1ccccc1)Nn1cnc2ccccc21,0,0.23866582,16077 -135634,N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1,0,0.3206209,11905 -135635,O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.33425784,11310 -135636,Cc1ccc(NC(=O)NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C)c1,0,0.08565007,27174 -135641,O=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.17918703,20082 -135642,O=C(C1CSC2(c3ccc(F)cc3)CCC(=O)N12)N1CCCCCC1,0,0.08554014,27184 -135643,N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1,0,0.4472793,7452 -135645,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccco1,0,0.17328312,20542 -135646,Cc1nc2ccccc2nc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.23948757,16023 -135650,O=S(=O)(NCCc1ccccn1)c1cccs1,0,0.20286682,18396 -135651,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C,0,0.43980327,7647 -135654,Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O,0,0.09262896,26722 -135655,Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1,0,0.6175415,3649 -135658,c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2,0,0.56099135,4788 -135659,Cn1c(N)c(C(=O)c2cc(-c3ccccn3)nc3ccccc23)c(=O)[nH]c1=O,0,0.44768158,7442 -135660,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,1,0.21824493,17345 -135661,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Cl)cn1,0,0.09460574,26582 -135662,Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21,0,0.51865095,5720 -135663,Cc1c(N=C2Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C,0,0.32518148,11682 -135665,CCOc1ccccc1N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1,0,0.1968531,18808 -135666,c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1,0,0.46948135,6879 -135668,Cn1ccnc1SCC(=O)c1cc2ccccc2o1,0,0.17641626,20283 -135669,C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12,0,0.51321137,5868 -135672,C=Cn1ccnc1P(=S)(c1ccn(C)c1)c1nccn1C=C,0,0.28980064,13254 -135673,Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21,0,0.7861047,1022 -135675,O=C1OCCC1NC1=NCCC1,0,0.2531399,15185 -135681,COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,0,0.1750387,20389 -135684,COc1ccc(N2CC(O)=C(c3nc(C)cs3)C2=N)cc1,0,0.60862434,3805 -135685,COc1ccc(C(CNC(=O)c2cc(C)oc2C)N2CCOCC2)cc1,0,0.18812442,19438 -135688,CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1nccs1,0,0.20548265,18229 -135689,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccco1,0,0.24358077,15747 -135691,c1cnc(-c2nnc3n2CCCCC3)cn1,1,0.13903973,23238 -135696,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCC1=CCCCC1,0,0.10420075,25868 -135698,O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccn1,0,0.11386026,25131 -135700,O=C(OCC(=O)N1CCCCCC1)c1n[nH]c(=O)c2ccccc12,0,0.075371005,27801 -135702,FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)c(Cl)c1,0,0.50972515,5952 -135704,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ncn[nH]1,0,0.41007045,8530 -135706,O=S1(=O)CCN=C2SC3=C(CCCC3)N21,0,0.071906954,27978 -135707,O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,0,0.31526116,12149 -135711,O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.082054354,27401 -135714,C(=N/n1cnnc1)\C1CCCCC1,0,0.12529778,24257 -135720,Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O,0,0.16497256,21207 -135725,O=S(=O)(c1cccs1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1,0,0.18776193,19457 -135729,O=C(Cn1cnc2ccccc2c1=O)NC1CCCc2ccccc21,0,0.22940847,16656 -135732,Cc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1,0,0.5142976,5841 -135734,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12,0,0.7708636,1186 -135736,Cc1cc(C)n2nc(C(=O)Oc3ccc4c(c3)OCO4)nc2n1,0,0.18125276,19940 -135739,c1ccc2sc(C3CCCNC3)nc2c1,0,0.26770428,14381 -135741,Cc1noc(C)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1008073,26137 -135742,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,0,0.08050971,27513 -135743,CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1,0,0.41107967,8503 -135744,Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3,0,0.5851442,4295 -135746,CC(C)CC(C(=O)Nn1cnnc1)N1C(=O)c2ccccc2C1=O,0,0.18822198,19432 -135747,O=C(NCCCN1CCCC1=O)c1cc(=O)c2ccccc2o1,0,0.117316484,24864 -135748,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cc1ccccc1,0,0.12738152,24106 -135751,COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1,0,0.44369933,7550 -135755,O=C(CCc1nc2ccccc2c(=O)[nH]1)NC1CCN(Cc2ccccc2)CC1,0,0.14720048,22581 -135758,CC1Cc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.16564824,21146 -135764,CCNc1nc(NCC)n2c(SCc3ccc(F)cc3)nnc2n1,0,0.24255255,15823 -135765,Cc1noc(C)c1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.1302791,23891 -135767,O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2,0,0.75856906,1341 -135768,COc1ccccc1OCCC(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.20143822,18487 -135770,O=c1o[nH]c(-c2ccccc2)c1C1=NCCCCC1,0,0.35952592,10337 -135773,COc1ccc(OCc2nnc(SC3CCOC3=O)n2-c2ccccc2)cc1,0,0.12675722,24155 -135774,Cc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1,0,0.16407643,21284 -135778,Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.17581542,20323 -135782,CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)NC1C,0,0.1963739,18829 -135783,O=c1c2ccccc2nnn1CSc1nnc2ccccn12,0,0.16746508,21001 -135786,CCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O,0,0.28368765,13544 -135788,Cc1cc(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc12,0,0.2818498,13649 -135793,CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1,0,0.65585095,2938 -135794,O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,0,0.12854819,24042 -135796,O=C(OCCN1CCOCC1)c1cccnc1,0,0.19535725,18913 -135798,CN1CCCN(CC(O)COCc2cccs2)CC1,0,0.22376806,16998 -135799,Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.29697087,12924 -135802,O=C(CSc1nc2ccccc2o1)N1CCCC1,0,0.079405665,27577 -135803,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1,0,0.45706728,7200 -135804,Cn1nc(N)c2c1N=P(N1CCOCC1)(N1CCOCC1)N=C2c1ccccc1,0,0.2194062,17273 -135806,CCN(C(=O)CSc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1,0,0.086705595,27114 -135807,CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1,0,0.06271977,28407 -135810,O=C(COc1ccc(OCc2ccccc2)cc1)NC1CCOC1=O,0,0.10282855,25964 -135811,c1csc(CSc2nc3ccccc3s2)c1,0,0.503602,6108 -135812,Oc1ccc2ccccc2c1C=NCc1cn2ccsc2n1,0,0.610024,3780 -135813,CCN(CC(=O)NC(=O)NCc1ccco1)Cc1nc2ccccc2c(=O)[nH]1,0,0.18943241,19344 -135814,CC(=O)N1CCN(c2ccc(Oc3nnnn3-c3ccccc3)cc2)CC1,0,0.109958015,25438 -135816,O=C(NCCc1ccccn1)C1CC(=O)N(Cc2ccccc2Cl)C1,0,0.10153201,26079 -135818,COc1ccc(N2CCN(C(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1,0,0.25497946,15070 -135821,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1,0,0.11351734,25162 -135824,O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12,0,0.6575548,2909 -135825,Cc1cc(N)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,0,0.5844678,4307 -135826,Cc1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1C,0,0.38969243,9242 -135828,COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.42507797,8075 -135829,FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1,0,0.5406121,5224 -135832,Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1,0,0.5405021,5230 -135833,N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,0,0.4104066,8522 -135835,O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1,0,0.2284762,16719 -135836,CC1Cc2ccccc2N1Cc1cc(=O)n2ccsc2n1,0,0.3288808,11528 -135839,COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1,0,0.19455504,18970 -135840,O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1,0,0.4366664,7724 -135841,Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,0,0.5169488,5763 -135845,O=C(OC1CCOC1=O)c1ccc2ccccc2n1,0,0.18645485,19558 -135846,O=C(NC1=NCCS1)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.32872516,11537 -135852,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(=O)o1,0,0.12747546,24099 -135855,Cc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1C,0,0.101978555,26043 -135856,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccn1)C2=O,0,0.0342433,29151 -135859,O=C1COc2ccc(C(=O)COC(=O)c3ccc4ccccc4n3)cc2N1,0,0.3586618,10370 -135865,O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,0,0.20016837,18589 -135868,O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)N1CCc2ccccc21,0,0.13162507,23800 -135869,CC1(C)CNC(=O)C=C(c2ccccc2)C1,0,0.253216,15182 -135871,CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nnnn3-c3ccc(O)cc3)[nH]c2c1,0,0.5613112,4772 -135873,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.2352578,16293 -135874,CSc1ncc(Cl)c(C(=O)C(C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)n1,0,0.6817021,2511 -135875,Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2,0,0.12981799,23931 -135877,COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1,0,0.2824243,13607 -135878,Cc1ccc(C2SCC(=O)N2Cc2cn3ccsc3n2)o1,0,0.16584234,21135 -135880,CCOc1ncccc1C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.20485781,18273 -135882,Cc1csc(NC(=O)Cn2cnnn2)n1,0,0.33672738,11212 -135883,CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21,0,0.5108485,5916 -135884,Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.37349957,9835 -135885,O=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1,0,0.17503059,20390 -135888,Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1,0,0.4167317,8326 -135890,CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(CCCC1=O)N2,1,0.573702,4519 -135894,CS(=O)(=O)N(Cc1nnc(-c2cccs2)o1)c1ccc(Cl)cc1F,0,0.40962443,8546 -135896,CC(C)CCn1c(SCC(=O)OCn2nnc3ccccc3c2=O)nc2ccccc2c1=O,0,0.36971995,9966 -135898,O=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1C(=O)c2ccccc2C1=O,0,0.12365204,24397 -135900,COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1,0,0.371579,9903 -135901,Cc1ccc(P(=Nc2ccccc2)(N2CCOCC2)N2CCOCC2)o1,0,0.2998995,12807 -135904,c1cc(-n2cnnn2)ccc1NC1=NCCC1,0,0.1937553,19023 -135910,N=C1C(c2ccccc2)=C(O)CN1Cc1ccco1,0,0.47097027,6842 -135911,COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F,0,0.23766224,16137 -135919,O=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1,0,0.2618882,14697 -135920,Cc1nc2ccc(NC(=O)Cc3cccs3)cc2s1,0,0.2155317,17523 -135922,Cc1cc(C)n(-c2ccc(C(=O)NC3=NCCS3)cc2)n1,0,0.06677048,28233 -135926,S=P(c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1,0,0.29591903,12978 -135927,C(\CCc1ccccc1)=N/n1cnnc1,0,0.18239202,19848 -135929,Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C,0,0.28336027,13555 -135930,CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1,0,0.30672732,12507 -135936,CC1CN(C(=O)c2cc3c(s2)CCC3)CC(C)O1,0,0.21202314,17756 -135938,Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1,0,0.19265755,19100 -135943,O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1,0,0.16431096,21266 -135944,Cc1nc(CC(=O)Nc2nc(-c3ccccc3)cs2)cs1,0,0.24565004,15636 -135945,O=C1Nc2ccccc2C1=Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.4493658,7389 -135946,CC1Cc2ccccc2N1C(=O)COC(=O)Cn1nnc(-c2ccccc2)n1,0,0.1010374,26117 -135950,COc1ccccc1N1CCN(CC(=O)Nc2c(C)n[nH]c2C)CC1,0,0.29587728,12981 -135952,c1ccc(CCNC2=NCCCS2)cc1,0,0.17459145,20431 -135956,COc1ccc2c(c1)NC1(O)c3ccccc3C(=O)C21O,0,0.5835332,4328 -135961,O=C(NC1=NCCS1)C1COc2ccccc2O1,0,0.18052836,19994 -135964,O=S(=O)(c1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2CC1CCCO1)N1CCOCC1,0,0.3722734,9881 -135966,Fc1cnc(N2CCN(c3ccccc3)CC2)nc1N1CCN(c2ccccc2)CC1,0,0.5851872,4294 -135969,CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C,0,0.7188708,1926 -135970,Cc1cc(NC(=O)COC(=O)C2COc3ccccc3O2)no1,0,0.077858046,27663 -135973,Cn1nnnc1P(=O)(c1ccccc1)c1ccccc1,0,0.21026234,17862 -135976,C(=N/n1cnnc1)\c1ccc2ncccc2c1,0,0.31081954,12341 -135977,CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21,0,0.29066512,13216 -135978,O=C(N1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.21851693,17324 -135982,CCOC(=O)c1[nH]c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C,0,0.30902484,12407 -135984,COC(=O)c1ccc(CSc2nnc(NCc3ccccc3)s2)o1,0,0.23892179,16064 -135985,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C,0,0.36127883,10262 -135988,Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1,0,0.38988805,9232 -135989,Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N,0,0.38220474,9497 -135990,O=C(NCCCN1CCOCC1)c1cc2c(s1)CCCC2,0,0.37174192,9894 -135991,O=C(NCc1ccc2c(c1)OCO2)c1ccncc1,0,0.101958245,26046 -135992,O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.40669337,8663 -135993,Cn1c(=O)c2cc(NCc3ccccc3)nnc2n(C)c1=O,0,0.19386555,19016 -135995,CN1C(=O)N(S(=O)(=O)c2ccc(F)c(F)c2F)C(=O)C1(C)C,0,0.2203966,17199 -135998,CN(C)C(CNC(=O)c1cccnc1Sc1ccccc1)c1ccco1,0,0.282454,13604 -136001,Cn1nnnc1SCC(=O)c1ccco1,0,0.1805462,19992 -136006,CCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1,0,0.06835565,28152 -136009,Nc1cc(C2CCCC2)nn1-c1ccccc1,0,0.2521768,15248 -136012,Cc1cnc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cn1,0,0.63695526,3252 -136014,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCc4ccco4)C3=O)ccc2c1,0,0.17832842,20148 -136015,O=C(Oc1ccc2ccccc2c1)c1ccco1,0,0.49963632,6201 -136018,CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1,0,0.23206578,16486 -136020,O=C(COC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)NCc1ccco1,0,0.1277968,24081 -136022,c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1,0,0.2167649,17446 -136024,CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12,0,0.5547754,4926 -136025,Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1,0,0.24861099,15457 -136028,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.6024154,3944 -136032,N=C1C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2,1,0.7536004,1409 -136034,C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1,0,0.49669546,6264 -136036,COC(=O)c1ccc(CSc2nnnn2C)o1,0,0.13799052,23321 -136039,O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.4547656,7247 -136041,O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21,0,0.064035416,28354 -136044,CN1CC(=O)NC1=NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.16689074,21050 -136051,Cc1ccc(-c2[nH]c(=O)n3ccncc23)s1,0,0.31282443,12250 -136052,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccs3)nc2)CC1,0,0.19585915,18876 -136053,O=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O,0,0.05879815,28568 -136055,C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,1,0.36988372,9960 -136056,c1cc2c(cc1C1CCCN1)OCCCO2,0,0.19716053,18793 -136057,O=C(Nc1ccc2c(c1)OCO2)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.38157544,9515 -136058,CN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2Cl)CC1,0,0.623684,3531 -136060,Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.18682787,19528 -136061,COc1ccc(C(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)N2CCCC2)cc1,0,0.19097306,19220 -136065,COc1cc(C2=Nc3c(c(C)nn3-c3ccccc3)P(=O)(N3CCOCC3)O2)cc(OC)c1OC,0,0.58034724,4383 -136068,O=C(NCc1ccco1)c1cc(-c2ccccn2)nc2ccccc12,0,0.5565002,4892 -136070,CCCn1c(Sc2nnnn2-c2ccccc2)n[nH]c1=O,0,0.18566646,19621 -136071,Cc1ccc(NC(=O)NC(=O)CSc2nnnn2C)c(C)c1,0,0.10371691,25909 -136074,C[N+]1(CCOS(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1,0,0.38213754,9500 -136076,COc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC,0,0.058740266,28573 -136077,O/N=C1/C2C3CC4C5C3C1C5C1(OCCO1)C42,0,0.32388866,11743 -136078,Cc1ccc(CC(=O)OCCNC(=O)c2cccnc2)cc1,0,0.116081126,24965 -136080,COC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1,0,0.40056053,8850 -136082,COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.25619587,15014 -136083,O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccco1,1,0.6636388,2818 -136088,COc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1,0,0.7282489,1786 -136090,c1ccn2c(CNc3ncnc4sccc34)nnc2c1,0,0.30578056,12551 -136091,Cc1ccccc1Nc1nc(N)nc(CN2C(=O)NC3(CCCCC3C)C2=O)n1,0,0.11123511,25344 -136092,O=C(OC1CCOC1=O)c1cncc(Br)c1,0,0.1876915,19464 -136095,C[N+]1=C2CCCCCN2C(O)(c2ccccc2)C1,0,0.27417228,14026 -136096,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.055100333,28691 -136098,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1,0,0.23066626,16571 -136100,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O,0,0.36955354,9973 -136105,CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1,0,0.17662764,20269 -136111,Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C,0,0.39961615,8880 -136113,CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2,0,0.44200677,7597 -136115,Cc1cc(C)n2nc(SCC(=O)c3ccc[nH]3)nc2n1,0,0.17998439,20035 -136116,CCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C,0,0.14338498,22903 -136120,Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1,0,0.123913035,24380 -136121,Cc1cc(C)nc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)n1,0,0.26153517,14716 -136122,O=S1(=O)CCN2C(c3ccco3)=CSC2=N1,0,0.18493438,19680 -136124,Cc1noc(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C,0,0.3961444,9004 -136126,O=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1,0,0.31568944,12128 -136127,COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C,0,0.2712603,14168 -136131,N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1,0,0.37685093,9695 -136133,c1nc2sc3c(c2c2nnnn12)CCCC3,0,0.30024064,12791 -136134,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1,0,0.080842674,27491 -136139,Cc1cn(COC/C=C/c2ccccc2)c(=O)[nH]c1=O,0,0.4233266,8126 -136141,CC12CCC(C(=O)n3c1nc1ccccc13)C2(C)C,0,0.1852733,19650 -136142,COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1,0,0.7375279,1630 -136145,Cc1ccc(-c2csc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)cc1,0,0.4316713,7880 -136148,Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O,0,0.24695043,15549 -136152,Cc1c(NC(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C,0,0.10660496,25696 -136154,Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccccc31)N1C(=N2)Sc2ccccc21,0,0.52869225,5487 -136159,Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1,0,0.48196808,6587 -136161,O=S(=O)(c1ccc(Nc2ccc3c(c2)OCO3)nc1)N1CCOCC1,0,0.22388192,16991 -136163,Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.14481373,22776 -136164,Nn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O,0,0.2021704,18441 -136165,O=C(CCCSc1nc2ccccc2s1)NC1=NCCS1,0,0.24651276,15573 -136166,O=C(CCCc1cccs1)Nc1nc2c(s1)CCCC2,0,0.3367933,11209 -136168,O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.46909636,6895 -136170,N#Cc1c(N)sc(=S)c2c1CCCC2,0,0.3506184,10670 -136172,Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.13741912,23362 -136173,CN1/C(=C\C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C(C)(C)c2ccccc21,0,0.34814304,10758 -136174,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCc1ccco1,0,0.21595678,17496 -136175,Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/n2cnnc2)cc1,0,0.46912438,6893 -136178,COc1ccc(OCCOC(=O)c2cccs2)cc1,0,0.27304253,14087 -136180,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2,0,0.20078896,18539 -136185,Cc1noc(C)c1COC(=O)c1ccc2ccccc2n1,0,0.39640918,8989 -136186,c1ccc2[nH]c(N3CCOCC3)nc2c1,0,0.22657329,16838 -136188,O=C(CCCN1C(=O)c2ccccc2C1=O)NC1=NCCS1,0,0.12822175,24055 -136189,Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1,1,0.3776179,9668 -136190,O=S(=O)(c1ccc(NCC2CCCCC2)nc1)N1CCOCC1,0,0.19181308,19160 -136192,CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1,0,0.2759604,13941 -136195,O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,0,0.19419982,18986 -136203,CCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21,0,0.13279992,23708 -136204,c1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1,0,0.19148442,19188 -136208,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1,0,0.30642343,12525 -136211,Nn1cc(-c2ccccc2)nc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.0730259,27929 -136212,Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1,0,0.05559146,28676 -136213,O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1,0,0.17695792,20244 -136216,Cc1noc(C)c1CSCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.15294015,22113 -136225,CCN1C(=O)c2cccc3c(NC(=O)C4CCCCC4)ccc1c23,0,0.35000327,10695 -136227,CN1CCN(P(=O)(c2ccccc2)c2nc3ccccc3s2)CC1,0,0.41487888,8377 -136229,Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,0,0.5101285,5943 -136230,O=S1(=O)CCN2C(=N1)Sc1c2ccc2c1CCCC2,0,0.28803256,13341 -136233,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)on2)cc1,0,0.08897499,26965 -136239,CC1(C)C2CCC1(C)C(NC1=NCCC1)C2,0,0.27805573,13825 -136240,CC(NC(=O)COc1ccccc1)C(c1ccccc1)N1CCN(C)CC1,0,0.09879572,26285 -136241,Cc1ccc(S(=O)(=O)c2nc(NCCCn3ccnc3)sc2Cl)cc1,0,0.39228928,9133 -136243,O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1,0,0.46340448,7026 -136244,C1CCN=C(Nc2nn[nH]n2)CC1,0,0.13198182,23766 -136246,Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)no1,0,0.18412288,19738 -136250,COc1ccccc1N1CCN(C2=CC(=O)CCC2)CC1,0,0.30891117,12411 -136253,CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC,0,0.16148123,21474 -136255,COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc21,0,0.20007913,18596 -136257,OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1,0,0.31202438,12293 -136260,Cc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1,0,0.1311967,23830 -136261,O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,0,0.35295072,10578 -136264,O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12,1,0.6606365,2859 -136265,Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,1,0.34997067,10696 -136266,O=S(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,1,0.39251325,9125 -136267,O=C(CCN1C(=O)c2ccccc2C1=O)NC1=NCCS1,0,0.12822175,24056 -136268,c1ccc2nc3[nH]cnc3nc2c1,0,0.35422704,10537 -136271,COC(=O)c1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)o1,0,0.18064675,19983 -136272,COC(=O)c1nc(NC2=NCCCCC2)n[nH]1,0,0.17914087,20088 -136273,Cc1cc(C)n(CCc2nc(-c3cc4ccccc4o3)cs2)n1,0,0.55329555,4947 -136275,N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,0,0.28907657,13290 -136276,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC1CCCCC1=O,0,0.18637569,19563 -136278,COCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21,0,0.4897553,6410 -136282,Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.31661072,12085 -136285,CN1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2CN(C)CC1,0,0.41788906,8296 -136286,Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1,0,0.61132693,3761 -136289,COc1ccc(N2C3=[N+](CCCC3)CC2(C)O)cc1,0,0.32888266,11527 -136290,CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1,0,0.48395714,6538 -136291,Cc1cc(Nc2ccccc2)n(CCOC(=O)COc2ccccc2)n1,0,0.30649558,12519 -136295,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.34577557,10851 -136298,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1ccc(Br)o1,0,0.07354796,27900 -136299,c1ccc(-n2nnnc2NCCc2c[nH]c3ccccc23)cc1,0,0.41077974,8509 -136300,O=C(CSc1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=O,0,0.09892499,26273 -136301,Cc1[nH]c(=S)n(CC2CCCO2)c1C,0,0.17756101,20202 -136302,c1cncc(CNC2=NCCCCC2)c1,0,0.20524384,18241 -136303,CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1,0,0.464449,6999 -136305,O=C(NCCc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.11015417,25421 -136306,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCc2cccs2)CC1,0,0.17880706,20110 -136308,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.16977789,20806 -136309,O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)NC1CC1,0,0.07262366,27947 -136311,O=C1c2ccccc2C(=O)N1CCCCSc1nnc2ccccn12,0,0.2742091,14023 -136312,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2,0,0.23588857,16264 -136315,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1,0,0.2181177,17352 -136317,Cc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2n1,0,0.14504625,22758 -136318,CCc1ccc(N2CC(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1,0,0.03680254,29114 -136320,Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,0,0.5102309,5937 -136323,Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1,0,0.48929948,6421 -136331,OCc1csc(=Nc2ccccc2)n1-c1ccccc1,0,0.6194722,3607 -136332,Cc1cc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1,0,0.037777044,29104 -136335,Cc1c(-c2ccccc2)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccn12,0,0.45313534,7288 -136336,Cc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)s1,0,0.037370607,29107 -136337,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12,0,0.20653526,18148 -136341,O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.23960017,16017 -136342,CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,0,0.49082366,6387 -136347,COc1ccc(-c2nnc(SC3CCOC3=O)n2C2CCCCC2)cc1OC,0,0.12960847,23947 -136348,Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,0,0.56060004,4799 -136349,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1,0,0.21483132,17574 -136352,Cc1cc(NC(=O)Cc2cn3ccsc3n2)n(-c2ccccc2)n1,0,0.10023619,26183 -136354,O=P1(Nn2cnnc2)C=C(c2ccccc2)OC(c2ccccc2)=C1,0,0.35496026,10512 -136356,O=c1nc2n(c3ccccc13)CC(O)=C2c1ccccc1,0,0.5776546,4435 -136357,OCC1OC(n2nc3ccccc3n2)C(O)C(O)C1O,0,0.43812236,7689 -136359,O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3606412,10288 -136360,O=C(OCC(=O)c1cccs1)C1=COCCO1,0,0.15994681,21580 -136364,Nc1nnn(Cc2ccccc2)n1,0,0.14972407,22354 -136365,Oc1ccc(-c2[nH]ncc2-c2cccc3cccnc23)c(O)c1,0,0.85804796,320 -136366,Cc1cccc(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3c2=O)n1,0,0.1681967,20924 -136367,Cn1nc(C(=O)NC2CCCCCC2)ccc1=O,0,0.12051463,24615 -136369,O=C(Cn1cnc2ccccc2c1=O)OCCCCN1C(=O)c2ccccc2C1=O,0,0.2700454,14247 -136373,Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ncn[nH]1,0,0.6774452,2578 -136376,N#Cc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1,0,0.10220217,26030 -136381,Cc1noc(C)c1COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2988019,12849 -136382,O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1,0,0.15680705,21825 -136385,COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)cc1,0,0.5901255,4181 -136386,c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2,0,0.13493608,23558 -136391,CC1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NC2CCCC2)C1=O,0,0.04685421,28923 -136393,O=C(NC1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.14019945,23149 -136395,C=CCn1c(SC2CCOC2=O)nc2scc(C3CC3)c2c1=O,0,0.13851851,23284 -136396,CCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1,0,0.3023071,12698 -136400,CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C,0,0.32078537,11896 -136402,Cc1cc(C)nc(-n2nc(C)c(Sc3ccc(F)cc3)c2N)n1,1,0.6440509,3133 -136403,O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23254007,16453 -136404,COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1,0,0.21220732,17742 -136408,Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1,0,0.06792686,28178 -136410,O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1228723,24462 -136411,C1=C(c2ccccc2)Nc2nnnn2C1,0,0.20101897,18524 -136412,O=C(NCCCN1CCOCC1)c1coc2ccccc2c1=O,0,0.12863603,24033 -136416,Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C,0,0.38383195,9446 -136418,Cc1cc(=O)n2c(n1)OC(CO)C2,0,0.119796194,24657 -136419,Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1,0,0.34722158,10794 -136420,CC(C)(C)c1cc(NC(=O)COC(=O)C2CC2)n(-c2ccccc2)n1,0,0.08307835,27342 -136424,Cc1nn(C)c(N)c1C(O)(c1nccn1C)C(F)(F)F,0,0.221771,17119 -136430,N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1,0,0.37562788,9752 -136432,O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.03326928,29164 -136434,Cc1cc(C(F)(F)F)c2sc(N)nc2n1,0,0.4447325,7529 -136436,O=C1CN(C(=O)c2ccccn2)c2ccccc2N1,0,0.17057471,20752 -136439,Cn1nnnc1SCc1cc(=O)n2ccsc2n1,0,0.15932436,21633 -136441,Clc1c(-c2nnc3n2CCC3)sc2ccccc12,0,0.16228001,21414 -136445,C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S,0,0.20821765,18015 -136448,O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1,0,0.54966694,5026 -136451,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1,0,0.06409812,28351 -136456,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C)on1,0,0.14621854,22656 -136458,CC(=O)c1c(C)[nH]c(C(=O)OC2CCOC2=O)c1C,0,0.20429401,18310 -136459,COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)o1,0,0.17509669,20385 -136460,O=C(CCCSc1nc2ccccc2s1)NCc1ccco1,0,0.35964456,10332 -136462,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2,0,0.2880605,13339 -136463,O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1,0,0.46189022,7067 -136469,O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C1COc2ccccc2O1,0,0.43282843,7845 -136473,COc1ccc(CCC(=O)NC2=NCCS2)cc1OC,0,0.15122364,22250 -136474,O=S(=O)(c1ccc(NCCc2c[nH]c3ccccc23)nc1)N1CCOCC1,0,0.2635566,14605 -136475,CCC1CCCCN1P(=O)(c1ccc(C)o1)C(C)(C)C,0,0.29375118,13073 -136476,O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1,0,0.5999898,3994 -136482,O=C(COC(=O)C1=COCCO1)Nc1ccccc1Oc1ccccc1,0,0.1408022,23104 -136485,Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.58986443,4191 -136494,N=c1sc2c(n1Cc1ccccc1)CCCC2,0,0.49775115,6241 -136495,CCN1CCN(/C=N/c2nc(C)cs2)CC1,0,0.2854877,13458 -136496,CCOC(=O)/C=C1\SCC(=O)N1Cc1ccc(Br)cc1,0,0.46223462,7058 -136497,CCOC(=O)/C=C1\SCC(=O)N1CCOc1cccc(Br)c1,0,0.42503676,8078 -136501,CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1,0,0.5931033,4126 -136503,COC1=C(OC)c2ccccc2C(C(=O)O)N/C1=C(/C)Nc1ccncc1,0,0.27981895,13737 -136504,O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.34199274,10990 -136506,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1,0,0.100997865,26119 -136507,O=C(CCCc1nc2ccccc2s1)Nc1nccs1,0,0.37282532,9863 -136508,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.43960607,7649 -136512,O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1,0,0.2895138,13268 -136514,CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,0,0.22168869,17127 -136517,CCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O,0,0.7440765,1537 -136520,O=C(Cn1nnc(-c2ccccc2)n1)OCc1csc(-c2ccccc2)n1,0,0.23449874,16341 -136522,Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)o1,0,0.28293976,13579 -136523,CC12CCC(c3c(C(=O)Nc4nccs4)nn(-c4ccccc4)c31)C2(C)C,0,0.29580304,12984 -136524,O=C(COc1ncnc2sccc12)N1CCc2ccccc2C1,0,0.17575097,20327 -136525,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C,0,0.44980434,7372 -136526,O=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1,0,0.059406605,28541 -136529,N#C/C(=C(/O)CN1CCOCC1)c1nc(-c2ccccc2)cs1,0,0.35612273,10474 -136531,Cn1cnc2cc(OC(=O)c3ccccc3)ccc21,0,0.30444375,12602 -136532,O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1,0,0.34498405,10877 -136534,Cn1nnnc1SCCOc1ccc(C#N)cc1,0,0.12696001,24146 -136538,CC(C)(C)N=C1NC(=NC(C)(C)C)c2ccccc21,0,0.48205736,6585 -136541,CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C,0,0.41407916,8404 -136543,Cc1nc(N2CCCC2)c2ccsc2n1,0,0.39469725,9053 -136544,O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2,0,0.541239,5212 -136547,Cc1nc(NCCCn2ccnc2)c2ccccc2n1,0,0.3041255,12624 -136548,O=C(NC1CCCCCCC1)C1=COCCO1,0,0.20511627,18256 -136549,COc1ccc(-c2nnc(SCC(=O)c3ccco3)n2-c2ccccc2)cc1,0,0.2787834,13790 -136552,O=C1CN(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c2ccccc2N1,0,0.15972382,21596 -136553,COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1,0,0.18399447,19742 -136554,Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C,0,0.5077768,6000 -136556,C=CCNc1ccc(F)c(F)c1N1CCCCCC1=O,0,0.19640134,18826 -136557,C=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1,0,0.093151756,26691 -136563,Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C,0,0.11746838,24851 -136564,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.12676921,24154 -136565,c1cncc(CNC2=NCCC2)c1,0,0.16685612,21053 -136566,N#CNC1=NCN(Cc2ccccc2)CN1,0,0.2008996,18530 -136567,Cc1noc(C)c1COC(=O)CCC(=O)c1ccc(F)cc1,0,0.16751437,20997 -136568,N#C/C(=C1\CCCN1)c1nc2ccccc2c(=O)[nH]1,0,0.30097005,12749 -136573,CCOC(=O)C1=C(N)N(c2ccccc2Oc2ccccc2)C(=O)C1,0,0.3622387,10219 -136575,Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,0,0.26035604,14780 -136580,CCOC(=O)C1CCN(C=Nc2cc(C)on2)CC1,0,0.27517354,13979 -136583,COc1cccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccccc2)c1,0,0.13308981,23692 -136584,Cc1ccc(-n2nc(-c3cccnc3)cc2C(=O)N2CCOCC2)c(C)c1,0,0.17846449,20142 -136586,C=C1C(C(=O)N2CCN(C)CC2)C1C(=O)N1CCN(C)CC1,0,0.1366185,23427 -136587,C=C(C)CN=c1scc(C)n1/N=C/c1ccco1,0,0.17848143,20141 -136588,CC(CCc1ccccc1)NC(=O)CSc1nccc(=O)[nH]1,0,0.12626821,24184 -136592,O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.32235846,11821 -136593,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccco1,0,0.24135718,15904 -136602,O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2,0,0.12806967,24065 -136603,O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1,0,0.1857471,19617 -136606,c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccco2)cc1,0,0.8320675,523 -136608,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccncc2)c(=O)n(C)c1=O,0,0.18152758,19924 -136609,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccsc1,0,0.0691559,28116 -136611,Cc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1,0,0.8159839,685 -136612,c1ccc(-n2nnnc2Sc2n[nH]c(-c3ccncc3)n2)cc1,0,0.1640611,21286 -136613,O=C(OCC(=O)N1CCCCC1)c1c[nH]c(=O)[nH]c1=O,0,0.03969024,29076 -136615,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1,0,0.2798804,13733 -136618,Cc1cc(NC(=O)COc2ncnc3sc(C)c(C)c23)no1,0,0.370588,9937 -136619,CCc1nnc(NC(=O)Cn2ccc(C(F)(F)F)n2)s1,0,0.19200344,19143 -136622,O=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2,0,0.046879906,28921 -136623,Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1,0,0.4711851,6837 -136624,Cc1nc2ccc(Cl)cn2c1P(=S)(N1CCOCC1)N1CCOCC1,0,0.3672099,10055 -136628,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccc(Cl)s1,0,0.114076935,25113 -136629,COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.2240717,16983 -136630,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.19801806,18734 -136631,O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18604533,19591 -136634,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,0,0.30314097,12661 -136635,Cc1ccc(C)c(C(=O)CN2C(=O)CCC2=O)c1,0,0.17328244,20543 -136636,Cn1cccc1P(=O)(c1cccn1C)c1cccn1C,0,0.2862992,13415 -136637,CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1,0,0.18384808,19749 -136639,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2,0,0.23789921,16119 -136640,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1,0,0.09575954,26503 -136645,Cc1oc(-c2ccccc2)nc1C(=O)Nc1nccs1,0,0.40230545,8784 -136646,O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2,0,0.7659044,1254 -136649,Cc1cc(C(=O)OCc2nc3ccccc3s2)c(C)o1,0,0.6434769,3150 -136650,O=S(=O)(Nc1ccc(N2CCOCC2)nn1)c1ccccc1,0,0.20103633,18521 -136651,O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.36311266,10188 -136652,CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1,0,0.48799416,6456 -136653,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1cccs1,0,0.42970437,7935 -136654,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.20368372,18351 -136656,Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2Cc2ccccc2)no1,0,0.0716608,27988 -136658,Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19602081,18864 -136659,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)CCC2,0,0.20493874,18267 -136662,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC,0,0.66337407,2824 -136668,Cn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O,0,0.62555087,3494 -136671,Cc1cc(NC(=O)COc2ccc3oc4ccccc4c3c2)no1,0,0.33597508,11245 -136673,O=C(COC(=O)c1ccc[nH]c1=O)c1ccc(Cl)s1,0,0.17803589,20171 -136674,COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1,0,0.3898346,9234 -136676,COC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)o1,0,0.1204145,24621 -136678,O=C(C1=COCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19823244,18709 -136680,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.12126365,24575 -136681,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccccn1,0,0.059203852,28550 -136685,O=c1[nH]c(-c2ccncc2)nc2ccccc12,0,0.3798343,9579 -136686,CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.085118555,27210 -136690,COc1ccc(Nc2nc(N)nc(SCc3nnc(C)s3)n2)cc1,0,0.30721375,12481 -136691,COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cnc4ccccc43)c2C)cc1,0,0.59077585,4168 -136693,N#CC(C(=O)c1ccco1)c1ccccn1,0,0.23753524,16146 -136696,CCOC(=O)c1[nH]c(CSc2nnnn2-c2ccccc2C)c(C(=O)OCC)c1C,0,0.50730366,6012 -136697,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1,0,0.52460873,5587 -136698,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccco1,0,0.1374638,23356 -136700,O=c1nc2scc(-c3ccccc3)n2c2ccccc12,0,0.689664,2373 -136701,Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1,0,0.20195508,18454 -136703,N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1,0,0.7009218,2203 -136704,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1,0,0.3056037,12557 -136706,COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1,0,0.4100287,8532 -136711,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC1=NCCS1,0,0.2976442,12904 -136713,Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1,0,0.47694224,6706 -136714,Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.097216025,26399 -136719,Cc1cnc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cn1,0,0.3330237,11356 -136721,COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(Cc2cccs2)c1C,0,0.39543158,9030 -136727,Cc1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(C)o1,0,0.31760895,12037 -136732,O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1,0,0.2635498,14606 -136733,O=S(=O)(c1ccc(OCC(O)CNCc2ccco2)c(Cl)c1)N1CCOCC1,0,0.27279824,14094 -136736,COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC,0,0.2893227,13278 -136737,CCn1nc(C(=O)OC2CCOC2=O)c2ccccc2c1=O,0,0.15734482,21786 -136741,Cn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(=O)c2ccccc21,0,0.1808793,19965 -136742,Cc1nc2ccccn2c1-c1nnco1,0,0.1773967,20211 -136743,O=C(Cn1cnnn1)Nc1ccccc1Cc1ccccc1,0,0.31488618,12166 -136747,COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1,0,0.14911322,22414 -136748,CC(Cc1cccs1)NC(=O)NC1CCCCC1,0,0.19167623,19172 -136754,N=P(N1CCOCC1)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.33111206,11424 -136757,Cc1nc2ccc(-n3ccc(=O)cc3)cc2s1,0,0.28278032,13589 -136758,O=C(CN1CCCCCC1=O)OCc1ncc(-c2ccccc2)o1,0,0.10677278,25683 -136760,O=C(NCC(c1cccs1)N1CCOCC1)c1cc2ccccc2o1,0,0.27909142,13774 -136763,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC1,0,0.14911936,22413 -136764,O=C(Oc1ccc2c(c1)OCO2)c1cccs1,0,0.14089283,23096 -136766,CNP1(NC)=Nc2nn(-c3ccccc3)c(N)c2C(c2ccccc2)=N1,0,0.6567693,2922 -136767,c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1,0,0.43838838,7685 -136768,Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1,0,0.33785868,11169 -136769,CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O,0,0.7782473,1126 -136771,O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2,0,0.13144028,23814 -136773,Cc1nn(-c2ccccc2)c2c1C(O)n1c(nc3ccccc31)S2,1,0.6009342,3972 -136774,O=c1[nH]c2ccccc2n1CCCSCCCn1c(=O)[nH]c2ccccc21,0,0.43621963,7740 -136777,Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.12219519,24508 -136780,O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.20411634,18320 -136783,CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12,0,0.6013405,3962 -136784,Cc1ccc2cccc(Oc3cnccn3)c2n1,0,0.37434548,9805 -136789,Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.7127483,2036 -136793,Cc1cc(C)n2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nc2n1,0,0.44084024,7621 -136794,CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21,0,0.47060105,6849 -136796,COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O,0,0.73597926,1665 -136797,CC(C)CC1NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.14235649,22996 -136798,Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1,0,0.18470651,19696 -136799,Cc1cc(Oc2ccc(-c3ccccc3)cc2)n2ncnc2n1,0,0.530789,5448 -136800,O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccco1,0,0.101226404,26095 -136802,O=c1[nH]c(-c2cccs2)nc2ccccc12,0,0.44516957,7513 -136805,O=C1OCCC1N1C(=O)c2ccccc2S1(=O)=O,0,0.19123302,19207 -136812,O=C1NC2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.43269518,7849 -136814,O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.3865953,9362 -136815,C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1,0,0.15632226,21866 -136817,CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N,0,0.8465525,411 -136821,Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1,0,0.39912772,8894 -136823,Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C,0,0.039586846,29079 -136827,c1n[nH]c(NC2=NCCC2)n1,0,0.18202706,19874 -136829,O=C(CCc1c[nH]c2ccccc12)NCC1CCCO1,0,0.13798083,23322 -136834,O=C(Cn1ccccc1=O)c1cccs1,0,0.22020721,17213 -136837,O=c1ccc2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1,0,0.5175804,5748 -136839,NC1=C(c2ccc(F)cc2)C(=O)CS1,0,0.38974378,9238 -136845,Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1,0,0.38015652,9564 -136848,O=C(OCC(=O)N1CCCC1)c1cccs1,0,0.07829921,27641 -136850,CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O,0,0.2373513,16159 -136857,Cc1noc(C)c1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15213428,22188 -136858,CC(=O)CN1Cc2ccccc2/C1=N\C(=O)Nc1ccccc1,0,0.17286709,20578 -136859,Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1,0,0.43969876,7648 -136871,CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24299411,15791 -136873,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.044528935,28976 -136876,Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1,0,0.26658127,14450 -136877,O=c1cc2c(n[nH]1)CCCC2,0,0.16033076,21558 -136879,Cc1csc(SCC(=O)NC(=O)NCc2ccccc2)n1,0,0.1539377,22035 -136883,Cc1noc(C)c1CSc1nc2ccccc2s1,0,0.5602029,4808 -136885,O=C(Nc1nc(-c2ccncc2)cs1)c1ccco1,0,0.30037177,12779 -136887,Cc1nnsc1-c1nc2ccccc2[nH]1,0,0.3133445,12226 -136888,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1,0,0.2481233,15484 -136890,COc1cc2c(cc1OC)CN(Cc1nc3ccsc3c(=O)[nH]1)CC2,0,0.5548379,4925 -136892,Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(CCCC1=O)N2,0,0.5704559,4596 -136894,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.2319655,16495 -136896,O=C(COc1nnnc2ccccc12)N1CCCc2ccccc21,0,0.22407721,16982 -136898,CCN(CC(=O)NCc1ccc(F)cc1)CC(O)COCc1cccc(OC)c1,0,0.3054515,12566 -136899,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1c(C)noc1C,0,0.15165545,22221 -136902,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1,0,0.8277686,572 -136903,O=C1CCCN1CCCNc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.15160096,22225 -136907,O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1,0,0.5345774,5363 -136908,COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1,0,0.23278664,16434 -136910,O=C(CSc1ccc(Cl)cc1)OCc1nnc(-c2ccccc2)o1,0,0.32472873,11708 -136913,O=C(COc1ccccc1)Nn1cnc2ccccc21,0,0.17702292,20237 -136916,O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21,0,0.46557337,6969 -136917,CCC1C(O)=C(c2ccccn2)C(=N)N1c1ccccc1,1,0.44678694,7469 -136918,CC1Cc2ccccc2N1C(=O)COc1cccc(-n2cnnn2)c1,0,0.18434423,19728 -136924,CCn1c2ccccc2c2nnc(SCC(=O)NCc3cccs3)nc21,0,0.2264541,16850 -136926,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CC(C)OC(C)C1,1,0.3039993,12629 -136929,COC(=O)C1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)CC1,0,0.03623658,29123 -136931,CCNc1nc(NCC)n2c(SCC(=O)O)nnc2n1,0,0.1321779,23756 -136939,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O,0,0.1063331,25709 -136940,CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccnc3)nc2o1,0,0.43863866,7682 -136941,Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1sccc1C#N,0,0.17546171,20354 -136943,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCC1=CCCCC1,0,0.09297409,26702 -136944,O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,0,0.42898574,7964 -136948,Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.35718888,10428 -136949,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.07560838,27793 -136951,CN1CCCC(OC(=O)CCCC(=O)OC2CCCN(C)C2)C1,0,0.14559361,22707 -136954,Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1,0,0.43285295,7843 -136957,O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccccc2s1,0,0.48312402,6559 -136958,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2C2CCCCC2)cc1,0,0.08908397,26959 -136959,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1C,0,0.23170334,16512 -136960,CN(C)c1cccc(N=C2C=C(N3CCOCC3)CC(C)(C)C2)c1,0,0.26415497,14562 -136961,O=C(COC(=O)C1CCCC1)c1ccc(OC(F)F)cc1,0,0.118912,24721 -136963,O=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.37347168,9837 -136964,CC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)c(C)c(Cl)c3n2)CC1,0,0.36484542,10127 -136965,Cc1ccccc1SCC(=O)NC1CCOC1=O,0,0.12522016,24263 -136966,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.07608707,27767 -136967,O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1ccc2c(c1)CCC2,0,0.079251096,27587 -136974,CCOC(=O)C1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,0,0.066212006,28258 -136975,Cc1nn(CCC(=O)O)c2nc(-c3cccnc3)cc(C(F)(F)F)c12,0,0.33546206,11261 -136976,CC(NC(=O)Cn1cnnn1)C12CC3CC(CC(C3)C1)C2,0,0.2241238,16978 -136977,Cc1noc(C)c1CSc1ncnc2ccccc12,0,0.5011016,6165 -136979,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CC2)c1,0,0.15850027,21686 -136981,Nc1cc(-c2ccco2)no1,0,0.25594255,15026 -136983,N=c1sccn1CC(=O)Nc1ccccc1-c1ccccc1,0,0.45757753,7184 -136984,N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1-c1ccccc1,0,0.80020577,845 -136985,CC1CCCCC1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.09274907,26716 -136988,O=C(Cc1c[nH]c2ccccc12)Nc1nccs1,0,0.23121266,16537 -136993,CCc1cc2c(=O)c(-c3ccon3)c(N)oc2cc1OC,0,0.5487215,5045 -136994,O=C(NCc1ccc2c(c1)OCO2)c1ccccn1,0,0.13297783,23700 -137002,Cc1onc(-c2ccccc2)c1C(=O)N1CCCSC1=Nc1ccccc1,0,0.662982,2828 -137003,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncccc4C)ccc1c23,0,0.49479207,6308 -137004,CC1CN=C(NCc2ccncc2)S1,0,0.092296824,26739 -137006,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,0,0.2820563,13632 -137007,Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1,0,0.30251664,12683 -137008,Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1,0,0.46430606,7004 -137009,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1,0,0.13010539,23909 -137011,Cc1ccc(Cc2cnc(N)s2)o1,0,0.31123903,12316 -137015,Nc1ncnc2c1ncn2C1CCC(CO)C(O)C1,0,0.28324553,13561 -137016,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccc2c(c1)OCO2,0,0.3111715,12322 -137017,C=CCn1c(CC#N)nnc1N1CCOCC1,0,0.11195123,25281 -137019,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2,0,0.21768865,17380 -137021,O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1,0,0.3899273,9231 -137025,CC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O,0,0.21349898,17656 -137026,CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3,1,0.89588064,123 -137030,O=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.048086274,28897 -137035,COc1ccccc1CNC(=O)CSc1nc(-c2ccccc2)cn1N,0,0.21839464,17333 -137039,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.1250003,24279 -137040,Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.47462544,6761 -137041,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C,0,0.19763899,18757 -137043,O=C(COc1ccc2ccccc2c1CN1CCOCC1)N1CCc2ccccc21,0,0.54226905,5187 -137044,Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1,0,0.07588919,27773 -137046,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NC(=O)NCc1ccco1,0,0.07410117,27867 -137047,O=C(COc1ccccc1O)c1cccs1,0,0.2816251,13665 -137049,O=C(COC(=O)Cc1ccsc1)NC1CCCCCC1,0,0.06353165,28378 -137051,O=C(C1COc2ccccc2O1)N1CCc2ccccc21,0,0.3442957,10905 -137052,Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,0,0.38780212,9312 -137053,Cc1nnc(NCc2ccncc2)c2ccccc12,0,0.20449024,18300 -137057,CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.08304967,27343 -137060,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1,0,0.517118,5761 -137061,CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.29291824,13110 -137064,c1ccc(N2CCCCC2)c(NC2=NCCC2)c1,0,0.23515117,16301 -137067,CCCc1cc(=O)[nH]c(SCc2cc(C(=O)OC)c(C)o2)n1,0,0.37048176,9942 -137068,Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCCO2,0,0.36714116,10058 -137072,O=C(CSc1n[nH]c(-c2ccncc2)n1)NC1CCS(=O)(=O)C1,0,0.053866833,28739 -137074,CC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C,0,0.21745734,17396 -137078,O=c1cc(Cn2nnc(-c3ccc(Cl)cc3)n2)nc2sccn12,0,0.43356258,7816 -137079,CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21,0,0.20536602,18235 -137080,O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1,0,0.6219644,3562 -137084,N#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.28589693,13435 -137087,Cn1c(=NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc21,0,0.24081905,15930 -137090,Cc1ccc(-c2csc3nc(=O)c(C)nn23)cc1,0,0.31935713,11960 -137091,CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(c2)OCO3)c1C,0,0.27118295,14174 -137094,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1,0,0.23894855,16061 -137096,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCCC1,0,0.10094401,26122 -137098,CCc1nnc2n1N=C(c1ccc(-c3cc(Cl)ccc3Cl)o1)CS2,0,0.6073238,3834 -137099,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1CC1CCCO1,0,0.41256344,8453 -137100,CCn1c2ccccc2c2cc(NC(=O)COC(=O)C3CCC(=O)N3)ccc21,0,0.24221922,15849 -137101,O=C(Cc1ccc(F)cc1)OCC(=O)c1cc2ccccc2o1,0,0.2181027,17354 -137102,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C,0,0.23626916,16228 -137103,Cc1cc(NC(c2cccnc2)c2ccc3cccnc3c2O)no1,1,0.48883638,6433 -137104,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1cccs1,0,0.24769883,15516 -137105,COc1ccccc1N1CCN(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)CC1,0,0.38122836,9526 -137111,CC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12,0,0.29282472,13114 -137114,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1,0,0.04020606,29069 -137122,CN(C1CCS(=O)(=O)C1)S(=O)C12CC3CC(CC(C3)C1)C2,0,0.3486359,10747 -137123,Cc1nnc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)s1,0,0.17713693,20229 -137134,CC(=O)c1c(C)[nH]c(C(=O)OC2CCCCC2=O)c1C,0,0.2228879,17050 -137135,Clc1ccc(-n2nnnc2SCc2c(-c3ccccc3)nc3sccn23)cc1,0,0.79430604,911 -137137,O=C(CCCSc1nc2ccccc2[nH]1)NC1=NCCS1,0,0.1782022,20156 -137139,O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.28373498,13538 -137141,c1nnc(NC2=NCCCCC2)s1,0,0.16903064,20868 -137142,CCOC(=O)c1c(NC(=O)COc2ncnc3sccc23)sc2c1CCC2,0,0.57961214,4396 -137143,Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1,0,0.3160488,12114 -137144,O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,0,0.19726826,18782 -137147,O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1,0,0.3000195,12802 -137151,COc1cc(-c2nnc(Cn3cc(C(F)(F)F)ccc3=O)o2)cc(OC)c1OC,0,0.43313015,7831 -137154,CCn1cnc2c1c(=O)n(Cc1csc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1,0,0.47229096,6811 -137157,O=c1[nH]n(-c2ncnc3c2cnn3-c2ccccc2)c(=O)c2ccccc12,0,0.6651468,2788 -137158,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1,0,0.10529499,25787 -137161,CC1CCC2(CC1)NC(=O)N(Cc1nc(-c3ccccc3)no1)C2=O,0,0.0954472,26527 -137162,COCC(C)n1c(COc2ccccc2F)nnc1SCc1c(C)noc1C,0,0.1436658,22873 -137164,COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3csc(C)n3)nnc12,0,0.4175386,8307 -137165,CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1,0,0.38011295,9566 -137167,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1,0,0.096623346,26439 -137169,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCCC1,0,0.0950052,26562 -137170,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1,0,0.2312813,16534 -137172,CCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1,0,0.13849925,23285 -137178,c1ccc(C2C3=C(CCCC3)Nc3ncnn32)cc1,0,0.13906403,23236 -137179,COc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.100459225,26166 -137180,COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(NC(=O)c2ccco2)c1OC,0,0.14228523,23000 -137181,O=C(NC(NC(=O)c1ccco1)c1ccccc1)c1ccco1,0,0.2483915,15470 -137184,O=P1(O)C=C(c2ccccc2)NC(c2ccccc2)=C1,0,0.47723904,6697 -137191,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnccn1,0,0.19454026,18972 -137195,Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C,0,0.3053416,12570 -137200,CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O,0,0.53961927,5249 -137204,CC(C)Cn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc21,0,0.104006164,25883 -137206,N#CC1=C2C=CC=CN2CC1=O,0,0.28332782,13557 -137209,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.3505756,10674 -137218,c1cncc(-c2nc(-c3ccco3)cs2)c1,0,0.39305264,9112 -137220,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.31827894,12001 -137221,O=C(Cc1cn2ccsc2n1)OCc1ccccc1,0,0.077595145,27679 -137222,O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O,0,0.05009466,28850 -137224,N=c1sccn1CC(=O)Nc1ccc2c(c1)CCC2,0,0.2653532,14513 -137228,Cc1cc(-n2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)no1,0,0.735507,1670 -137229,Cc1cc(C)c(C#N)c(=N)o1,0,0.3730683,9852 -137231,O=C(CNC(=O)c1ccco1)NCCCc1ccccc1,0,0.09520082,26547 -137235,O=C(NCC1CCCO1)c1cccc(-n2cnnn2)c1,0,0.101628356,26071 -137236,O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.095732816,26504 -137242,Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21,0,0.5261732,5544 -137243,CN(CC(O)COCc1cccs1)C1CCCCC1,0,0.19371319,19025 -137247,Clc1ccccc1COc1ccccc1-c1nnco1,0,0.31837633,11997 -137252,Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1,0,0.21665676,17450 -137253,CC1(C)CC(=O)NC=C(c2ccccc2)C1,0,0.16114345,21497 -137254,O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1,0,0.5577055,4866 -137255,Cc1cc(C(=O)COc2cccc3cccnc23)c(C)n1C,0,0.50544316,6062 -137257,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.20339759,18369 -137261,COc1ccccc1NC(=O)Oc1ccc(NC(=O)c2ccco2)cc1,0,0.40188918,8802 -137262,O=C(CN1CCOCC1)NC1C2CC3CC(C2)CC1C3,0,0.15955064,21611 -137263,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)on2)c1C,0,0.10861934,25556 -137265,COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C,0,0.39335474,9099 -137266,COc1cc(CCC(=O)OCc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.36875013,10005 -137269,O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1,0,0.44143748,7608 -137272,Cn1c(SCc2nnc3n2CCCCC3)nc2ccccc21,0,0.18629548,19568 -137273,Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)o1,0,0.3844839,9428 -137276,COc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1,0,0.573616,4520 -137277,O=C(Cn1cnc2ccccc2c1=O)c1c[nH]c2ccccc12,0,0.39617038,9002 -137280,Cc1nc2sccn2c1P(c1c(C)nc2sccn12)c1c(C)nc2sccn12,0,0.6002993,3987 -137283,COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1,0,0.4258044,8056 -137290,COc1ccc(CNC(=O)C2CSCCS2)cc1,0,0.28048238,13706 -137295,COc1ccc(-c2cc(=O)c3ccccc3s2)cc1,0,0.7124841,2042 -137296,O=C(COc1cccc2cccnc12)Nc1nccs1,0,0.19633465,18833 -137300,Cc1noc(C)c1COC(=O)C1(c2cccc(F)c2)CCCC1,0,0.32171324,11850 -137304,CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1,0,0.81719434,666 -137308,c1ccc(Cn2c(SCc3cn4cccnc4n3)nnc2-c2ccco2)cc1,0,0.0843095,27263 -137312,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1,0,0.24207498,15857 -137314,Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C,0,0.40934274,8555 -137315,O=C(OC1CCOC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18638554,19562 -137317,Cn1cccc1C(=S)N=P(C1CCCCC1)(N1CCOCC1)N1CCOCC1,0,0.19300859,19064 -137318,O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccc2oc1=O,0,0.5195823,5695 -137321,CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2,0,0.15536773,21946 -137322,COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1,0,0.8887415,157 -137325,Cc1ccc(NC(=O)COC(=O)C2CC2C)c(S(=O)(=O)N2CCCCC2)c1,0,0.0818977,27416 -137326,Cc1ncsc1CCOC(=O)c1cccnc1,0,0.2179043,17369 -137332,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C,0,0.34648794,10825 -137336,COc1cc(OC)nc(NC(=O)COC(=O)C2CCCCC2)n1,0,0.082534656,27368 -137338,COC(=O)c1cc(COC(=O)c2ccc3ccccc3n2)oc1C,0,0.5081694,5994 -137339,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1,0,0.1766812,20261 -137340,Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.12413604,24356 -137343,O=C(c1ccccc1)N(CCN1CCOCC1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.13444448,23605 -137344,N#CCc1nc(CSc2nc3ccccc3s2)cs1,0,0.6022329,3947 -137345,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccncc1,0,0.10975252,25455 -137346,O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1,1,0.5986327,4022 -137348,COc1cc(C(=O)Oc2ccccc2)ccc1OCc1c(C)noc1C,0,0.37483305,9785 -137349,COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O,0,0.1842263,19733 -137351,O=C(OCC(=O)N1CCOCC1)c1ccc[nH]c1=O,0,0.044074196,28987 -137355,CC(c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(Cl)cc1)N(C)C,0,0.15648974,21851 -137356,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.13743612,23360 -137357,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1,0,0.10899718,25532 -137358,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CC1,0,0.2881389,13335 -137361,Cc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1,0,0.57309395,4535 -137362,O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1,0,0.5318083,5425 -137363,O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)OCCO2,0,0.17781265,20185 -137366,CC(C)(C)c1cnnn1-c1ccc(-c2csc(N)n2)cc1,0,0.65363306,2963 -137368,Cc1c(NC(=O)CN2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.097002335,26412 -137370,O=C1CN(C(=O)OCc2ccccc2)c2ccccc2N1,0,0.23644614,16215 -137371,Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccn2)n1,0,0.47449663,6764 -137372,O=C1CCCC(=NCc2ccco2)C1,0,0.24866168,15453 -137373,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCC1,0,0.082978725,27346 -137376,Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1,0,0.28830364,13326 -137378,Fc1ccc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc1,0,0.3994133,8885 -137384,O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(-c2ccccc2)o1,0,0.3934635,9097 -137389,c1ccc(NC(=NCc2ccco2)c2ccccc2)cc1,0,0.38684332,9349 -137392,Cc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1,0,0.1763738,20289 -137397,Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)o1,0,0.21159098,17780 -137400,Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1,0,0.44637325,7480 -137405,O=C(NC(=Nc1ccccc1)N1CCOCC1)Nc1ccccc1,0,0.12702614,24139 -137406,c1ccc2c(c1)C(=Nn1cnnc1)c1ccccc1-2,0,0.53321606,5391 -137407,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1,0,0.121353075,24564 -137408,Cc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.0757899,27778 -137409,O=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1,0,0.054594684,28705 -137416,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2ccccc2n1,0,0.5287686,5485 -137418,Cc1c(NC(=O)CCC2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.1257129,24225 -137419,c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1,0,0.5741477,4509 -137423,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.084764846,27236 -137424,O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2,0,0.47711068,6700 -137426,COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1,1,0.9189718,53 -137427,COc1ccc(C2(C(F)(F)F)NC(=O)N(C)C(=O)N2C)cc1,0,0.19285426,19083 -137429,CCn1c(=S)sc2nc(C)sc21,0,0.18118824,19949 -137431,CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12,0,0.18053566,19993 -137433,CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21,0,0.23680572,16195 -137434,COc1cc2c(cc1OC)C1(NCC2)C(=O)Nc2ccccc21,0,0.51058793,5925 -137435,CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N,0,0.090804234,26838 -137436,Cn1ccnc1C(O)(c1nnc(-c2ccccc2)o1)C(F)(F)F,0,0.246711,15559 -137437,c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1,0,0.44348577,7557 -137438,O=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.3410516,11028 -137440,CCCn1nnc(NCc2ccc(OCc3cccs3)c(OC)c2)n1,0,0.261963,14692 -137441,O=C(CSc1nnc2sc3ccccc3n12)c1ccco1,0,0.20102948,18523 -137442,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1,0,0.42225987,8153 -137446,Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.44981682,7371 -137447,O=c1nc2n(c3ncccc13)CCC2,0,0.18014075,20017 -137448,CCCN1C2=NS(=O)(=O)CCN2c2ccccc21,0,0.20508339,18259 -137451,c1csc(-c2cnc3n2CCCC3)c1,0,0.18908842,19365 -137457,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)c2ccccc2o1,0,0.24438366,15707 -137458,Cc1csc(=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1,0,0.32465047,11716 -137466,O=C(c1cnn(-c2nc3ccccc3s2)c1)c1ccccc1O,0,0.64327884,3155 -137470,Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1,0,0.36371034,10160 -137471,O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1,0,0.4243881,8095 -137472,O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O,0,0.1352804,23533 -137474,CCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)n[nH]c1=O,0,0.4098932,8537 -137476,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.2599035,14805 -137479,O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCCC1,0,0.07337338,27913 -137480,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,0,0.25057986,15347 -137481,Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1,0,0.19092424,19228 -137482,O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12,0,0.3310982,11425 -137484,O=C(Cn1cnc2ccccc21)OCC(=O)N1CCc2ccccc2C1,0,0.08936721,26943 -137488,CC(C)CC1(C)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.14420313,22817 -137489,COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1,0,0.5551143,4917 -137493,CN1/C(=C\C(=O)COc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21,1,0.36131477,10259 -137497,O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2,0,0.078475356,27634 -137500,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nccs1)(C3)C2,0,0.18501732,19673 -137501,c1ccc(/N=C2\N=C(Nc3ccccn3)c3ccccc32)nc1,0,0.39278212,9120 -137502,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.045335893,28960 -137503,COc1ccc2nc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1,0,0.76849353,1222 -137506,Cc1cc(C)n(-c2ccc(C(=O)N3CCc4ccccc43)cc2)n1,0,0.3822907,9493 -137509,Cc1sc2nc(C(C)Nc3ccccc3N3CCOCC3)[nH]c(=O)c2c1C,0,0.6699335,2698 -137514,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)no1,0,0.26080406,14748 -137517,Cc1cc(NC(=O)c2cncc(Br)c2)n(-c2ccccn2)n1,0,0.14836225,22477 -137518,Cc1noc(C)c1COC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.63965917,3207 -137520,O=C(Nn1cnnc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.087649636,27046 -137524,Cc1cc(-c2ccccc2)nc2[n+]1CCN2C,0,0.25237802,15242 -137530,CCCCP(=O)(c1ccccn1)c1ccccn1,0,0.18193345,19887 -137531,O=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCc2ccccc21,0,0.14067872,23110 -137532,Cc1ccc(P(=O)(OCCN2CCOCC2)C(C)(C)C)o1,0,0.202911,18394 -137533,CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=N1,0,0.29643854,12956 -137534,Cc1csc(OCc2ccc(C#N)cc2)n1,0,0.26877826,14316 -137538,O=C(OCc1c(Cl)nc2sccn12)c1cc2c(s1)CCCC2,0,0.6995541,2225 -137539,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC1CC1,0,0.045807257,28946 -137540,Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C,0,0.54641736,5097 -137545,O=C(NC1CCCCC1)Sc1ccc(Cl)cc1,0,0.4107617,8510 -137546,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.09422483,26616 -137549,CCCCn1c(=O)n(C)c(=O)c2c(C(F)(F)F)cc(-c3ccncc3)nc21,0,0.31332093,12230 -137555,CC(C)CC1(C)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O,0,0.31114885,12326 -137556,O=C(NCc1ccco1)c1ccc(OCC2CCCO2)cc1,0,0.1956779,18890 -137557,CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)o1)N(C)C,0,0.22040303,17198 -137558,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.34323835,10946 -137562,Cc1ccc2c(CC(=O)OCn3nnc4ccccc4c3=O)coc2c1,0,0.39335474,9100 -137567,COc1ccc(CCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1OC,0,0.28544688,13459 -137568,Cc1cc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)n(CCC#N)n1,0,0.51068217,5923 -137569,N#C/C(=C(/O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.16382255,21308 -137570,O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1,0,0.1945152,18974 -137571,N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1,0,0.54755443,5069 -137572,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1,0,0.2717491,14144 -137573,O=C(COc1ccc(Br)cc1)OCc1nnc(-c2ccccc2)o1,0,0.29567233,12987 -137579,c1ccc2[nH]c(NC3=NCCC3)nc2c1,0,0.28128284,13678 -137581,Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1,0,0.56049603,4801 -137585,Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1,0,0.40269673,8770 -137586,Cc1nc2ccc(NC3=NCCCCC3)cc2s1,0,0.19726479,18783 -137587,OC(CNCCc1ccc(Cl)cc1)COCc1ccco1,0,0.32093924,11890 -137589,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1,0,0.07743814,27686 -137590,Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.3334317,11337 -137591,O=C(NC1=NCCS1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.3850784,9407 -137592,Cc1ccc(CN(C)C(=O)c2ccccc2Oc2ccccc2)o1,0,0.3798001,9581 -137593,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.0630457,28397 -137599,CSCCC(NC(=O)C1CC1)c1nc2ccccc2[nH]1,0,0.18886006,19379 -137602,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C,0,0.25977066,14815 -137603,CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21,0,0.094730765,26575 -137604,c1ccc2[nH]c(SCc3ccc(-c4nnco4)cc3)nc2c1,0,0.39721602,8961 -137606,Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15497798,21972 -137609,CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21,0,0.10484397,25820 -137610,COc1ccc2c(-c3cccnc3)cc(=O)[nH]c2c1,0,0.43508655,7774 -137616,O=C(c1cc2c(s1)CCC2)N1C(=O)c2ccccc2S1(=O)=O,0,0.3638385,10157 -137617,CC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)on1,0,0.17433007,20458 -137621,O=C(COC(=O)C1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.10710083,25659 -137626,O=C(OCC(=O)N1CCCCCC1)c1cccs1,0,0.09072905,26846 -137632,Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1,0,0.19126047,19205 -137633,N#CC1(c2nc3ccccc3[nH]2)CC1c1ccc2c(c1)OCO2,0,0.42942452,7947 -137636,COc1ccc(CNCC(O)COCc2cccs2)cc1,0,0.24067053,15943 -137641,Cc1cc(NC(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)no1,0,0.13749743,23352 -137644,Cc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1CC1CCCO1,0,0.17344645,20529 -137649,CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O,0,0.14912573,22412 -137651,O=C(CN1C(=O)CCC1=O)Nc1ccc2c3c(cccc13)CC2,0,0.17494364,20396 -137656,CCCCN(C(=O)CN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.049903013,28856 -137658,CC(=O)c1ccc(OCC(O)CN(C)Cc2cccs2)cc1,0,0.25289056,15209 -137662,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12,0,0.36463425,10132 -137664,O=C(CCCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1,0,0.19138895,19193 -137665,O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.08324695,27332 -137666,Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1,0,0.44747242,7445 -137667,O=C(OCn1nnc2ccccc2c1=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15982786,21586 -137668,CCn1c2ccccc2c2cc(C3N=C(N)Nc4nc5ccccc5n43)ccc21,1,0.8624034,292 -137669,CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1,0,0.22825627,16731 -137677,COc1ccc(OCCOCC(O)CN2CCOCC2)cc1,0,0.16106024,21503 -137678,CC(O)CNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3,0,0.7093794,2073 -137680,Cc1noc(C)c1COC(=O)CCCc1c[nH]c2ccccc12,0,0.29435384,13038 -137681,Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,1,0.4872791,6475 -137684,Cc1nn2cc(-c3ccc(-c4ccccc4)cc3)nc2s1,0,0.60057944,3981 -137686,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1,0,0.08220657,27391 -137689,Cc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C,0,0.2866309,13403 -137690,O=C1N=C(N2CCOCC2)CS1,0,0.19146624,19189 -137694,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1,0,0.42616275,8045 -137695,O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.08985748,26900 -137701,COc1ccc2c(c1)SC1=NCCS(=O)(=O)N12,0,0.1913826,19194 -137704,O=C1OCCC1Sc1ncnc2sc3c(c12)CCC3,0,0.48834512,6444 -137705,O=C(NCCc1ccco1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.34477463,10884 -137708,c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21,0,0.37984142,9578 -137709,CC1CCCCC1NC(=O)Cn1cnc2ccccc2c1=O,0,0.110619426,25382 -137719,O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.056014813,28661 -137723,O=C(COc1ccc(-n2cnnn2)cc1)NCCc1ccc(F)cc1,0,0.12227436,24500 -137724,Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.056519244,28645 -137725,Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1,0,0.47964093,6639 -137729,COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C,1,0.1806523,19982 -137730,O=S(=O)(CCc1ccccc1)/N=C/c1cccs1,0,0.35644305,10469 -137733,CN(C)C(CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccco1,0,0.09139004,26798 -137734,CN(C)C(CNc1nnnn1-c1ccccc1)c1ccco1,0,0.26702625,14429 -137735,O=C(NCN1CCc2ccccc2C1)c1cnccn1,0,0.18451044,19714 -137736,COC(=O)N/C(C)=C1/NC(=O)c2ccccc2C(c2ccccc2)N1,0,0.34256482,10967 -137738,CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O,0,0.1947319,18953 -137743,O=C(OCC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1,0,0.06909719,28118 -137744,CSC(=NCCCN1CCOCC1)NS(=O)(=O)c1cccs1,0,0.2554016,15043 -137745,O=C(Cc1c(F)c(F)c(F)c(F)c1F)OC12CC3CC(C1)C(=O)C(C3)C2,0,0.22975543,16630 -137748,Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nnc(-c2ccco2)o1,0,0.41862082,8280 -137751,Cc1cnc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,0,0.07089994,28035 -137760,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnco3)cc2)cc1,0,0.2929085,13111 -137764,N#C/C(=C1\CCCN1)c1ccc2ccccc2n1,0,0.5231832,5611 -137765,CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1,1,0.35422382,10538 -137766,C1=C(CCNc2nnnn2-c2ccccc2)CCCC1,0,0.14358853,22886 -137767,OC(c1cccs1)c1nccc2ccccc12,0,0.2861306,13424 -137772,O=C(c1cnccn1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.103890486,25895 -137775,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc(-c2ccncc2)o1,0,0.15483025,21979 -137781,CCOC(=O)C(C(C)=O)=C1SC2CS(=O)(=O)CC2S1,0,0.19287443,19081 -137782,O=C(NCCc1c[nH]c2ccccc12)c1c(Cl)nc2sccn12,0,0.4881653,6450 -137786,CCCn1nc2ccccc2c1P(=O)(N1CCOCC1)N1CCOCC1,0,0.14600421,22679 -137787,O=C1CN(C(=O)c2cccs2)c2ccccc2N1,0,0.25007567,15379 -137791,Cc1csc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.23973808,16006 -137793,COC(=O)CCN(C(=O)C1C2CC3CC(C2)CC1C3)c1ccccn1,0,0.11705569,24892 -137794,COc1ccc(C(CNC(=O)c2ccc(-n3cnnn3)cc2)N2CCOCC2)cc1,0,0.20705837,18105 -137795,O=c1c2ccccc2nc2c3ccccc3c3nncn3n12,0,0.2910595,13191 -137796,Cc1cc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)no1,0,0.122464634,24493 -137800,Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O,0,0.3249737,11697 -137801,Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,0,0.553376,4945 -137802,CN(Cc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1,0,0.1698921,20799 -137806,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCOCC1,0,0.05545425,28681 -137807,c1cc2c(cc1-c1cnc3n1CCC3)OCCO2,0,0.31787103,12019 -137808,Cc1ccc(-c2csc3n[nH]c(=S)n23)cc1,0,0.27229977,14120 -137810,Nn1c(SCc2cn3ccsc3n2)nnc1-c1ccncc1,0,0.07816402,27649 -137817,Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)coc2c1,0,0.3077944,12457 -137820,Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1,0,0.31563327,12130 -137821,CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O,0,0.28932792,13276 -137822,Cc1noc(C)c1CSCC(=O)NC1=NCCS1,0,0.12653875,24166 -137823,COCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2)c1C,0,0.18669227,19541 -137826,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCC(Cc2ccccc2)CC1,0,0.06987795,28082 -137831,COc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1,0,0.23514542,16304 -137834,Cc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1,0,0.20166226,18477 -137837,O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,0,0.43105093,7895 -137839,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1,0,0.1753511,20362 -137840,CN1CCN(c2nccc3c2ncn3C)CC1,0,0.26985136,14262 -137842,CC(=O)NC(CC(=O)NCC(c1ccco1)N(C)C)c1ccccc1,0,0.10811486,25592 -137844,CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC,0,0.27761874,13851 -137845,COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,1,0.5847853,4300 -137848,Cc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1,0,0.4270962,8027 -137849,O=C(NCC1COc2ccccc2O1)Nc1ccccc1F,0,0.1898991,19308 -137851,O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1,0,0.2768214,13895 -137858,Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3,1,0.5276666,5512 -137859,O=C(OCn1nnc2ccccc2c1=O)C1CCCCC1,0,0.111925066,25283 -137861,CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O,0,0.10012966,26191 -137862,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc2c(c1)OCCO2,0,0.18324882,19791 -137865,Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1C1CC1,0,0.09380162,26645 -137868,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.0742353,27860 -137869,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1,0,0.02874264,29206 -137871,Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1,0,0.3939752,9076 -137876,O=c1[nH]c(SCC2CCCCO2)nc2ccccc12,0,0.21375443,17637 -137877,Cc1cc2oc(=O)cc(COC(=O)Cn3cnnn3)c2cc1C(C)C,0,0.30401736,12628 -137879,O=C(c1cccc(-n2cnnn2)c1)N1CC=C(c2ccccc2)CC1,0,0.41047546,8521 -137880,Cc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1,0,0.23175065,16509 -137881,FC(F)(F)c1ccc(N2CCOCC2)c(NC2=NCCCCC2)c1,0,0.26322392,14625 -137882,Cc1ccc(C(=O)OC2CCOC2=O)cc1NC(=O)c1ccco1,0,0.1795138,20066 -137883,O=C(NCc1ccccn1)c1n[nH]c2ccccc12,0,0.25328505,15178 -137884,c1ccc(N=P(N2CCOCC2)(N2CCOCC2)N2CCOCC2)cc1,0,0.2239132,16988 -137889,Cc1nonc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.18192616,19889 -137890,CC1=CCP(=O)(c2ccccc2)C1,0,0.25836828,14882 -137892,c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,0,0.20927106,17937 -137893,O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1,0,0.26279518,14645 -137895,CC(C)(C)c1ccc(-c2nnc(SCCC#N)n2C2CCCC2)cc1,0,0.36666033,10068 -137897,O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1,0,0.16334823,21339 -137901,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cn2ccsc2n1,0,0.12176326,24536 -137907,Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)n(C)c1=O,0,0.065446146,28297 -137915,c1coc(-c2nnc(NC3=NCCC3)o2)c1,0,0.17045736,20756 -137920,Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1,0,0.18534252,19642 -137921,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccc2c(c1)OCO2,0,0.43686807,7722 -137923,c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1,0,0.7573328,1354 -137924,O=C1CC(c2cccc(Oc3ccccc3)c2)NC(=O)N1,0,0.36559117,10101 -137927,O=S(=O)(c1cccc(-c2nnco2)c1)N1CCCC1,0,0.11040393,25399 -137928,O=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12,0,0.12935854,23975 -137931,Cc1cc(C)n(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)n1,0,0.15702794,21811 -137932,CC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C,0,0.1908608,19236 -137933,CC(O)c1nc2ccccc2n1Cc1nnc(-c2ccc(Cl)cc2)o1,0,0.48600006,6501 -137939,Cc1ccc2c(CC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)coc2c1,0,0.7432794,1552 -137940,COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1,0,0.591384,4160 -137943,Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1,0,0.31156236,12309 -137947,Cc1nnc(SCc2cn3ccsc3n2)n(N)c1=O,0,0.04270699,29020 -137949,CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3,0,0.5165348,5773 -137950,CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1,0,0.21681654,17443 -137952,O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2,0,0.5655045,4681 -137953,O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)NC1CCS(=O)(=O)C1,0,0.038241122,29099 -137954,O=C(NC12CC3CC(CC(C3)C1)C2)C1=COCCO1,0,0.46390298,7013 -137955,Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1,0,0.3093452,12394 -137956,O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.45902547,7142 -137957,O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1,0,0.1889694,19371 -137961,Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1,0,0.16683784,21054 -137964,CC(C)CC(=O)Nc1ccc(C(=O)COc2ccc(-c3nnco3)cc2)cc1,0,0.211941,17762 -137965,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC1,0,0.2861389,13423 -137966,c1ccc(-n2c(Cc3cn4ccsc4n3)nnc2N2CCOCC2)cc1,0,0.20775993,18046 -137967,O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.25099182,15328 -137971,CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4c(C)noc4C)cc3C2=O)cc1,0,0.47567835,6730 -137973,O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1,0,0.31043133,12355 -137974,Cc1noc(NS(=O)(=O)c2ccc(N3CC(O)=C(c4ccccc4)C3=N)cc2)c1C,0,0.496275,6271 -137975,CSC(=NCc1cccnc1)NS(=O)(=O)c1cccs1,0,0.28532892,13471 -137978,COc1ccc(C2=C(c3ccc(OC)cc3)N3CCS(=O)(=O)N=C3S2)cc1,0,0.6414227,3181 -137981,Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12,1,0.81073934,737 -137986,COc1cc(C(=O)Nc2nc(OC)c(-c3ccccc3)c(OC)n2)cc(OC)c1OC,0,0.8377823,475 -137987,CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O,0,0.22892323,16685 -137988,O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.070042096,28070 -137990,Cc1cc(C)n2c(SCC(=O)NCc3ccco3)nnc2n1,0,0.08998973,26892 -137992,Cc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C,0,0.4455089,7507 -137995,c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.52255046,5621 -137997,Cn1cccc1C(=O)OCc1cc(Cl)cc2c1OCOC2,0,0.40581843,8689 -137999,Cc1nnc(NC2=NCCC2)o1,0,0.096492134,26446 -138001,c1ccc(OCCOc2ccccc2-c2nnco2)cc1,0,0.20849757,18000 -138005,c1cn2cc(CN3CCOCC3)nc2s1,0,0.14817831,22487 -138006,O=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.29411316,13051 -138007,COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CC(C)OC(C)C2)C1=O,0,0.079187006,27590 -138008,Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1,0,0.31260365,12262 -138011,CCOC(=O)c1nc(S(C)(=O)=O)ncc1N1CCOCC1,0,0.18134536,19938 -138013,Clc1nc2sccn2c1/C=N/n1cnc2ccccc21,0,0.536122,5329 -138021,O=S1(=O)CCN2C(Cc3ccc(SC(F)F)cc3)=CSC2=N1,0,0.25402465,15128 -138022,Cc1cc(C)c(-c2cc(NC(=O)CSc3nncn3C)n(-c3ccccc3)n2)cc1C,0,0.33026767,11476 -138023,O=C(CSCSCC(=O)NCC1CCCO1)NCC1CCCO1,0,0.095489174,26526 -138024,COC(=O)c1cc2c(s1)N=CN=P2(N1CCOCC1)N1CCOCC1,0,0.16609892,21115 -138029,CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1,0,0.5410865,5215 -138030,CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O,0,0.43319088,7827 -138032,O=P(CN1CCN(c2ccccc2)CC1)(N1CCCCC1)N1CCCCC1,0,0.24684556,15556 -138034,C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O,0,0.30112875,12746 -138038,O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O,0,0.17396879,20488 -138039,Cn1nnnc1SCC(=O)NC(=O)NCc1ccccc1,0,0.1325336,23733 -138041,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl,0,0.4428715,7569 -138043,CC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.13747528,23355 -138044,O=c1[nH]c(CSc2nnc(NCCCN3CCOCC3)s2)nc2cc(Cl)ccc12,0,0.3084356,12427 -138046,COc1ccccc1NC(=O)Nc1ccnn1C1CCCCC1,0,0.15437397,22005 -138047,COc1cc2c(cc1NC(=O)CN(C)Cc1nc3ccccc3c(=O)[nH]1)oc1ccccc12,0,0.49045083,6392 -138049,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.14992681,22338 -138052,Cc1noc(C)c1CSCC(=O)OCC(=O)NC1CCCCC1,0,0.074620545,27839 -138053,O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1,0,0.17362468,20511 -138056,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1,0,0.2749671,13989 -138057,N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1,0,0.71861356,1932 -138059,CCOC1=NC(C(=O)O)c2ccccc2/C(=C(/C)Cl)N1,0,0.3420826,10984 -138060,Oc1ccccc1-c1cc(-c2ccc3c(c2)OCCO3)n[nH]1,0,0.82534075,597 -138063,Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12,0,0.2935205,13086 -138065,O=C(COC(=O)Cc1cn2ccsc2n1)NC12CC3CC(CC(C3)C1)C2,0,0.03239264,29176 -138066,Cc1cccc(-c2nnc(SCC(=O)Nc3ccnn3C(C)C)n2C)c1,0,0.09572794,26505 -138067,O=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.099297486,26246 -138069,Cc1ccc(P(=S)(c2ccc(C)o2)N2CCOCC2)o1,0,0.25975645,14816 -138071,CC(=O)c1ccc(OCCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.33196795,11390 -138075,COc1ccc(C2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC,0,0.2832397,13562 -138077,Cc1noc(C)c1COC(=O)c1ccccc1Oc1ccccc1,0,0.47940657,6643 -138080,c1ccc(-c2cnc(CSc3nnc4ccccn34)o2)cc1,0,0.29835242,12865 -138082,O=S(=O)(c1ccc(N2CC=C(c3ccccc3)CC2)nc1)N1CCCC1,1,0.39655033,8985 -138089,Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1,0,0.31151873,12312 -138090,O=S(=O)(NCCc1ccc2c(c1)OCCO2)c1cccs1,0,0.2379782,16113 -138091,O=C1CSC(=S)N1CC1CCCO1,0,0.17089035,20729 -138092,C=C(C)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCC2,0,0.12991686,23923 -138095,c1csc(-c2csc(-c3cccs3)n2)c1,0,0.36691076,10062 -138099,COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1,0,0.32698658,11606 -138100,O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O,0,0.66683966,2758 -138109,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1,0,0.3435328,10937 -138110,O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2,0,0.26085806,14743 -138111,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.48695335,6486 -138112,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1,0,0.37946534,9595 -138113,Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C,0,0.25651225,14994 -138114,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1,0,0.13322526,23685 -138115,Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1,1,0.5923425,4140 -138117,O=C1CSC(c2ccncc2)N1Cc1ccco1,0,0.16461581,21239 -138119,COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16304784,21350 -138120,Cc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)no1,0,0.18531936,19645 -138125,CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccco3)nc2c1,0,0.59712875,4053 -138126,O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1,0,0.5839568,4315 -138131,O=C(NCCN1C(=O)CSC1=O)c1ccccc1,0,0.114327796,25097 -138132,COc1ccc(C(CNC(=O)c2ccc(OCC3CCCO3)cc2)N2CCOCC2)cc1,0,0.21906511,17295 -138133,CC1CCC2(CC1)NC(=O)N(CC(=O)NC(=O)NC1CCCC1)C2=O,0,0.05245975,28791 -138136,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,0,0.110398434,25401 -138137,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1,0,0.19457248,18965 -138139,CCN=c1scc(C)n1/N=C/c1ccsc1,0,0.4328993,7840 -138142,COc1ccc(C)cc1-n1nnnc1SCc1cn2ccsc2n1,0,0.2647545,14536 -138144,CC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccccc1,0,0.3530484,10572 -138146,O=C(Nc1ccccc1)N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1,0,0.15284915,22123 -138149,c1cc(Nc2ncnc3sccc23)cc(-c2nnc3n2CCCCC3)c1,0,0.5029733,6120 -138150,NC12CC3CC(C1)CC(CO)(C3)O2,0,0.25104478,15324 -138151,O=S(=O)(/C=C/c1ccccc1)n1cnc2ccccc21,0,0.2841109,13517 -138152,Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N,0,0.75820196,1346 -138153,O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.2505742,15348 -138154,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC1CCOC1=O,0,0.28299722,13575 -138155,c1coc(CN=C2NC(=NCc3ccco3)c3ccccc32)c1,0,0.7132079,2028 -138156,CCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1,0,0.03570462,29133 -138159,O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CCCC2,0,0.17131563,20692 -138162,Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccccc1C#N,0,0.62734514,3452 -138166,O=C(CSC1CCCCC1)Nc1nccs1,0,0.2566363,14983 -138170,N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2,0,0.29543415,12997 -138171,COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)oc1C,0,0.26371768,14594 -138172,Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1,0,0.81643677,679 -138176,O=C(c1ccco1)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1,0,0.24285702,15798 -138182,COc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12,0,0.61156946,3759 -138184,O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1,0,0.45918897,7137 -138187,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC2,0,0.29926023,12831 -138192,C=C1C(C(=O)N2CCOCC2)C1C(=O)N1CCOCC1,0,0.0797037,27563 -138193,O=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.16478592,21222 -138194,c1cnc(Oc2ccc(-c3nnco3)cc2)cn1,0,0.12469593,24308 -138196,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCC1,0,0.10303373,25944 -138197,CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1,0,0.33083245,11440 -138198,COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1,0,0.21263471,17715 -138200,CCOC(=O)C1C(=O)NCC2CCCC21,0,0.09703897,26408 -138201,Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCC3,0,0.35688782,10445 -138202,Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1,0,0.5038873,6097 -138204,O=C(CNc1ccc(Oc2ccccc2)cc1)N1CCOCC1,0,0.109232835,25508 -138205,N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1,0,0.75835866,1344 -138209,Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1,0,0.22328244,17025 -138212,COc1ccc2c(CC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)coc2c1,0,0.2035749,18360 -138213,COC(=O)c1ccc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)o1,0,0.45259425,7303 -138214,c1ccc2c(CCNC3=NCCC3)c[nH]c2c1,0,0.26455966,14539 -138215,Cc1cccc(C)c1NC(=O)CCCSc1nnnn1C,0,0.086015634,27156 -138216,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O,0,0.15053004,22294 -138218,CC(c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1Cc1ccccc1)N(C)C,0,0.07468786,27835 -138222,COc1cc(CC(=O)OC2CCOC2=O)cc(OC)c1OC,0,0.25613365,15021 -138239,CN(C)C(CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccco1,0,0.17536426,20360 -138240,Cc1cc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)no1,0,0.16334167,21340 -138243,O=C(CCC(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11404436,25117 -138246,O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1,0,0.18794206,19450 -138249,O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1,0,0.48542285,6509 -138250,O=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12,0,0.31161293,12307 -138251,N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1,0,0.8410381,454 -138253,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13515887,23544 -138254,O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.06987375,28084 -138259,Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.18737888,19486 -138262,O=C(Nc1ccccc1C(=O)OCn1nnc2ccccc2c1=O)c1ccco1,0,0.29854718,12860 -138268,Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1,0,0.20049185,18565 -138275,O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1,0,0.087275036,27070 -138276,Cc1cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n(-c2ccc(Cl)cc2)n1,0,0.23587014,16265 -138282,C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1,0,0.2633955,14618 -138284,Cc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(-c2ccccc2)n1,0,0.036770083,29115 -138285,Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1,0,0.27727523,13872 -138286,Clc1ccc2nc(CSc3nnc(-c4c[nH]c5ccccc45)o3)cn2c1,0,0.7435429,1549 -138288,COCCn1c(C)cc(C(=O)COc2nc3ccccc3nc2C)c1C,0,0.56085587,4793 -138290,CC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C,0,0.22487444,16942 -138293,c1ccc(CNC2=NCCC2)nc1,0,0.1780135,20173 -138294,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.16013202,21571 -138295,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.47891194,6656 -138296,O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2,0,0.30644003,12523 -138297,c1ccn2c(SCc3cn4ccsc4n3)nnc2c1,0,0.10142784,26088 -138302,c1ccc(-c2nc(-c3ccco3)cs2)nc1,0,0.37531942,9764 -138303,N=c1sccn1CC(=O)Nc1cccc(Oc2ccccc2)c1,0,0.39856943,8921 -138304,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1,0,0.23457372,16336 -138305,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N,0,0.44925973,7397 -138306,CC(c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccn1,0,0.39027476,9217 -138307,OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1,0,0.23454194,16339 -138308,CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2,0,0.11803283,24793 -138311,O=C(CN1CCc2ccccc21)NC(=O)NCc1ccco1,0,0.12958153,23953 -138313,O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1,0,0.3671314,10059 -138315,Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.6355362,3278 -138316,c1ccc2sc(SN3CCOCC3)nc2c1,0,0.30820414,12437 -138317,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(CCC#N)n1,0,0.31936568,11959 -138318,N#CC1=C2Sc3ccccc3N2CCCC1=O,0,0.28649768,13411 -138321,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1CCCCC1)n2C,0,0.08090008,27487 -138322,CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.14612904,22666 -138323,Cc1cc(C)n2nc(Nc3ccccc3)cc2n1,0,0.36540115,10109 -138324,O=C(CSc1nnc(-c2cccs2)o1)N1CCc2ccccc21,0,0.15326747,22083 -138325,Cc1cc(C)n2nc3ccccc3c2n1,0,0.33823124,11155 -138326,Cc1noc(C)c1COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.2542447,15115 -138330,Cc1cc(NC(=O)Cn2nc3c(cc2=O)CCCC3)ccc1Br,0,0.25294718,15203 -138333,Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N(C)C1CCCCC1)S2,0,0.22658089,16836 -138334,Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,0,0.24053042,15956 -138336,COc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2ccccc2c1=O,0,0.15471822,21989 -138338,COc1ccccc1NC(=O)Nc1ccnn1Cc1cccs1,0,0.39103487,9184 -138344,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1,0,0.07292124,27934 -138348,Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N/n1cnnc1,0,0.5150013,5819 -138349,Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,0,0.43885398,7671 -138351,Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1,0,0.104637526,25833 -138353,CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O,0,0.8542323,345 -138354,COc1ccc(C(=O)Oc2c(C)occc2=O)cc1OC,0,0.17619206,20302 -138356,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.0455164,28949 -138359,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccc(Cl)cc2)o1,0,0.46987006,6871 -138361,CC(=O)c1c(C)[nH]c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1C,0,0.2974307,12913 -138362,O=S(=O)(/C=C/c1ccccc1)NCCc1ccccn1,0,0.31647846,12093 -138364,CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCOC1=O,0,0.35588977,10485 -138365,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)n1,0,0.028762821,29205 -138370,CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21,0,0.80838525,757 -138372,Cn1c(=O)c2cc(NC(=O)c3ccccc3Cl)c(=O)oc2n(C)c1=O,0,0.30389088,12632 -138380,Cn1cccc1C(=O)NC(=O)CSc1nc2ccccc2s1,0,0.27949798,13755 -138382,CCn1c(SCc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.72026,1895 -138388,Cc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12,0,0.23002578,16605 -138389,CC(NC(=O)CSc1n[nH]c(=O)n1C1CC1)C12CC3CC(CC(C3)C1)C2,0,0.10249363,25996 -138390,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1,0,0.32099175,11884 -138399,CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,0,0.26135525,14721 -138401,CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1,0,0.19871739,18679 -138402,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1N1CCOCC1,0,0.6909857,2346 -138404,OC1(c2ccccc2)C/C(=N\n2cnnc2)C=C1c1ccccc1,0,0.39159015,9160 -138407,CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1,1,0.4670067,6935 -138408,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,0,0.23297185,16422 -138415,CC(=O)N1CN(Cc2ccccn2)Cc2c1sc1c2CCCC1,0,0.33896834,11122 -138416,CC(C)c1ccccc1N=C1SCCN1C1CCS(=O)(=O)C1,0,0.21446934,17595 -138421,Cc1noc(C)c1COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.20684732,18125 -138425,COc1ccc(C)cc1-n1nnnc1SCc1csc(C)n1,0,0.25159022,15291 -138426,COCC(C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C,0,0.22987965,16621 -138427,Cc1noc(C)c1CSc1nnc2sc3ccccc3n12,0,0.37955043,9593 -138428,O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2,0,0.33914605,11113 -138429,CCCn1c(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n[nH]c1=O,0,0.14940041,22389 -138431,O=C(CSC1=NCCS1)N1CCOCC1,0,0.061854817,28445 -138435,CCC1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(C(=O)OC)c(C)o2)C1=O,0,0.2423732,15833 -138436,CN1CCN(C(c2cccnc2)c2ccc3cccnc3c2O)CC1,0,0.4199744,8221 -138437,Cc1ccccc1Nc1nc(N)nc(CSc2nnc3sc4ccccc4n23)n1,0,0.6750783,2608 -138440,CN1CCN(CP(=O)(N2CCOCC2)N2CCOCC2)CC1,0,0.18996225,19302 -138441,O=C(CCN1C(=O)c2ccccc2C1=O)Nn1cnnc1,0,0.12904163,24001 -138449,c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1,0,0.31624714,12104 -138451,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCN3CCOCC3)c2C)cc1,0,0.19567263,18891 -138452,Cc1cc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)no1,0,0.1571062,21804 -138453,O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.03177129,29181 -138456,O=C(Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccco1,0,0.23641609,16218 -138457,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2=NCCS2)cc1,0,0.13841026,23289 -138458,c1ccc2oc(SCc3nc4ccccc4s3)nc2c1,0,0.66084284,2856 -138461,CCOC(=O)C1(Nc2nccs2)Sc2ccccc2NC1=O,1,0.2498972,15389 -138464,Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.11881757,24731 -138465,CN(Cc1cccs1)C(=O)COc1cccc(-n2cnnn2)c1,0,0.21837324,17335 -138466,CN1CCCC(OC(=O)CCCCC(=O)OC2CCCN(C)C2)C1,0,0.15504871,21966 -138467,Brc1cccc(-c2nnc3n2CCC3)c1,0,0.1760309,20314 -138468,COc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1,0,0.1271126,24135 -138469,Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3)cc12,0,0.4700004,6865 -138470,c1ccc(-n2ncc3c2ncn2nnnc32)cc1,0,0.29977185,12814 -138473,CSCCC1NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.10451828,25842 -138476,CNc1ccccc1C(C)(C)c1cc(-c2ccco2)n[nH]1,0,0.47263205,6804 -138479,Cc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)no1,0,0.09857717,26298 -138480,OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,0,0.50150335,6154 -138481,COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1,0,0.097252764,26397 -138482,CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1,0,0.5598688,4818 -138483,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1,0,0.073465444,27908 -138485,O=C(COC(=O)Cn1cnc2ccccc21)NCCC1=CCCCC1,0,0.062236376,28429 -138488,O=C(COc1cccc(Oc2ccccc2)c1)Nc1ncccn1,0,0.1455099,22715 -138489,O/N=C1\CCC\C1=C/c1ccco1,0,0.31319633,12236 -138490,O=C(COC(=O)C1CCCCC1)Nc1ccc(N2CCCCC2)cc1,0,0.07640876,27745 -138492,COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C,0,0.12263817,24484 -138496,COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.24765097,15520 -138498,CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.20967875,17906 -138500,Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,0,0.2505689,15349 -138504,c1ccc(N2CCN(CCc3nnc4n3CCCCC4)CC2)cc1,0,0.116190344,24950 -138505,Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1,0,0.44256663,7584 -138507,OC(CNCC1COc2ccccc2O1)COCc1cccs1,0,0.24545968,15650 -138508,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1,0,0.47333407,6791 -138509,C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccoc1C,0,0.3414756,11010 -138510,O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.119329475,24694 -138511,CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21,0,0.6835916,2487 -138514,CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N,0,0.13011828,23908 -138516,Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nccs1,0,0.32673958,11617 -138520,CC(NC(=O)Cn1ccsc1=N)C12CC3CC(CC(C3)C1)C2,0,0.3413249,11013 -138521,N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1,0,0.5852283,4293 -138522,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12,0,0.2980474,12884 -138523,COC(=O)c1cc(CSc2nnc(NC3CCCCC3)s2)oc1C,0,0.23155445,16517 -138526,COc1ccccc1NC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1,0,0.17331924,20536 -138528,Cc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cs2)cc1,0,0.5353713,5347 -138529,Cc1csc(Cn2c(CN(C)C)nc3ccccc3c2=O)n1,0,0.3486148,10748 -138537,CC1(C)CC(=O)C(CC(=O)NC(=O)NCc2ccccc2)=C(O)C1,0,0.12576112,24218 -138540,O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12,0,0.710385,2065 -138541,CC(Sc1nncn1C)C(=O)Nc1ccccc1-c1ccccc1,0,0.18982573,19314 -138542,O=C(Nc1nccs1)c1cc(N2CCOCC2)nc2ccccc12,0,0.33895764,11123 -138545,c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1,0,0.2617637,14706 -138561,O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1,0,0.27420118,14024 -138563,Cc1nnc(NC2=NCCCCC2)o1,0,0.14131568,23067 -138571,Nc1nsc2ccccc12,0,0.28362736,13547 -138572,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)C1=COCCO1,0,0.24348535,15752 -138574,Cc1ccc(N(CC(=O)N2CCc3ccccc32)C2=NC(=O)CS2)cc1,0,0.34605828,10839 -138577,Cn1ccnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1737532,20502 -138579,O=c1c2ccccc2ncn1Cc1nc2ccccc2s1,0,0.5361884,5324 -138580,O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.14386141,22855 -138581,O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1,0,0.16673633,21061 -138585,O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccco1,0,0.34969938,10710 -138587,O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.07086178,28039 -138588,COc1ccc(C)cc1-n1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O,0,0.44792718,7435 -138592,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2,0,0.1939237,19007 -138594,O=S1(=O)CCN2C(=N1)SC1=C2CCN(Cc2ccccc2)C1,0,0.09035048,26868 -138596,CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C,0,0.19487604,18947 -138599,Cn1c(SCc2cnc(-c3ccccc3)s2)nnc1C1COc2ccccc2O1,0,0.3962718,8996 -138601,Cc1ncc(CC(=O)n2cc(C(=O)c3cc(Cl)ccc3O)cn2)s1,1,0.35605484,10477 -138609,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07896285,27601 -138610,Cc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c(S(=O)(=O)N2CCOCC2)c1,0,0.035792083,29131 -138612,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1C,0,0.27011785,14241 -138616,CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21,0,0.1696089,20817 -138617,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,0,0.18160571,19914 -138619,Cc1noc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)c1C,0,0.3663972,10076 -138623,O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCCC1,0,0.09826694,26324 -138624,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.28174293,13658 -138626,Cc1sc(NC(=O)c2ccco2)c(CN2CCCCC2)c1C,0,0.41226798,8467 -138627,Cc1cc(C)n(C(=O)CCCC(=O)n2nc(C)cc2C)n1,0,0.1290878,23995 -138630,O=C(CSCC(=O)OCn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1,0,0.26748946,14399 -138633,NC(=O)C(F)(F)C12OC3C4C5CC(C6C5C3C61)C42,1,0.13502891,23551 -138634,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,0,0.090543084,26855 -138635,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cnccn1,0,0.12180037,24533 -138637,Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2CC2CCCO2)cc1,0,0.21649188,17461 -138638,CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc2C1,0,0.32941315,11498 -138645,O=C(O)CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O,0,0.07263207,27946 -138650,O=CN1CC(=O)N(c2ccccc2)c2c([nH]c3ccccc23)C1,0,0.61885685,3618 -138652,OC(c1ccccn1)c1c[nH]c2ccccc12,0,0.26358348,14604 -138654,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3ccccc32)c1C,1,0.5388778,5269 -138663,CCCN1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.060309045,28509 -138668,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13734946,23371 -138674,O=C(CCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1,0,0.08553779,27185 -138682,COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O,0,0.1563088,21869 -138693,COc1ccccc1OCc1ccc(C(=O)OCC2CCCO2)o1,0,0.20728798,18086 -138695,CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N,0,0.7612626,1302 -138700,O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1,1,0.17763282,20197 -138701,CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,0,0.19636104,18831 -138705,O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18720075,19500 -138711,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.13648988,23443 -138713,O=C(CCn1c(=S)oc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.3877702,9315 -138720,O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21,0,0.38607684,9376 -138722,COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.20992306,17880 -138724,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,0,0.4224623,8147 -138726,CC1C(=O)C(C)C(c2ccc3c(c2)OCO3)NC1c1ccc2c(c1)OCO2,0,0.49941,6206 -138729,CCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.26309,14628 -138731,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1,0,0.4470325,7460 -138735,Cc1nc2ccccc2c(=O)n1-n1cnnc1,0,0.20182844,18464 -138736,Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C,0,0.51986176,5689 -138737,O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,0,0.16340686,21332 -138738,O=S(=O)(NCc1ccccn1)c1cccc2nsnc12,0,0.23006661,16602 -138740,CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12,0,0.05252496,28790 -138741,CCOC(=O)N1CCC(NC(=O)C2CCCN(C(=O)N3CCOc4ccccc43)C2)CC1,0,0.08560546,27177 -138745,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1,0,0.102291025,26020 -138747,CCCCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2ccsc2c1=O,0,0.17535348,20361 -138750,CN(C)c1nc(-c2ccccc2)[n+](C)s1,0,0.28776595,13353 -138752,CC1C2CC(C(S(=O)(=O)N3CCOCC3)C2=O)C1(C)C,0,0.12560533,24235 -138756,O=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0,0.06974708,28088 -138760,Cc1nonc1NC(=O)OCCN1CCOC1=O,0,0.09012005,26883 -138765,Cc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1,0,0.20733277,18079 -138766,CC1/C(=N/O)C(CN(C)C)C2CC1C2(C)C,0,0.38303804,9468 -138780,Cc1cc(C)n2nnnc2c1C#N,0,0.26160663,14712 -138782,O=C1C2CCCN2C(c2cccs2)N1c1ccccn1,0,0.17910558,20091 -138789,O=C1C2CCCN2C(c2cccnc2)N1c1nccs1,0,0.11448756,25081 -138796,CC1(C)CC(=O)C(C=NCCN2CCNC2=O)=C(O)C1,0,0.08402461,27284 -138797,CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)CC1,0,0.14065745,23111 -138798,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cc(C)[nH]n2)c1C,0,0.3106543,12344 -138806,O=C(Nc1cccnc1)c1scc2c1OCCO2,0,0.24592471,15611 -138809,CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2,0,0.07242311,27955 -138813,CC1(C)N=C(C(=O)c2ccccc2)N(O)C1(C)O,0,0.36053294,10293 -138819,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,0,0.5784117,4416 -138821,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,0,0.06718534,28215 -138833,CCOc1nc(OCC)nc(-n2cc(-c3ccccc3)nn2)n1,0,0.482164,6582 -138834,C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.10300374,25950 -138839,O=C1c2cccnc2C(=O)N1C1CCCCC1,0,0.2502673,15369 -138841,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1,0,0.16659553,21074 -138846,O=C(NCc1cccnc1)c1cc(-c2ccco2)on1,0,0.2946472,13028 -138850,CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2nnnc2N1,0,0.1421825,23009 -138856,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCc3ccccc3C1)CCO2,0,0.1572022,21795 -138858,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCN3CCCCC3C)o2)c1,0,0.13195495,23769 -138861,Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)nc2n1,0,0.24090658,15921 -138863,Cc1nc2ccccc2c2oc(C(=O)NCC3CCCO3)cc12,0,0.41925305,8252 -138864,CC(C)(C)c1[nH]nc2c1C(c1ccccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2,0,0.25332206,15175 -138865,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2C1c1ccncc1,0,0.20311128,18382 -138866,CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,0,0.27018192,14239 -138868,CCc1cc(C=NC2CCCCC2)c(O)s1,0,0.41332608,8429 -138873,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,0,0.10969839,25463 -138878,COc1ccc(CN2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,0,0.11365418,25147 -138895,CCSc1nnc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)s1,0,0.23803872,16109 -138897,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1,0,0.23206085,16488 -138902,COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC,0,0.630043,3391 -138907,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.19885673,18669 -138908,O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.07203367,27971 -138916,O=C(NCCCn1ccnc1)c1cc(-c2cccs2)on1,0,0.17172964,20655 -138924,Nc1nonc1-c1noc(-c2ccc(Br)o2)n1,0,0.3706203,9935 -138927,O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1,0,0.17309123,20561 -138929,CCC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,0,0.115977034,24977 -138941,Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C,0,0.26097605,14740 -138942,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(C2CCCCC2)CC1,0,0.09256208,26724 -138945,CN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)Cc1ccccc1,0,0.18045226,19999 -138946,O=C(NC1CC1)c1ccc2c(c1)ncn2C1CCCC1,0,0.11439376,25089 -138949,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)c2ccccc21,0,0.17824581,20152 -138950,O=C(NCC(=O)N1CCCC1)c1cccs1,0,0.09429284,26612 -138952,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.21763091,17384 -138953,COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1,0,0.39085034,9195 -138959,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C=O)CC2)cc1,0,0.4155817,8355 -138965,CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23,0,0.41478285,8381 -138972,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccccn2)o1,0,0.13902785,23240 -138973,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2,0,0.14236042,22995 -138981,O=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0,0.09177783,26776 -138983,O=S(=O)(c1cnc[nH]1)N1CCCCCC1,0,0.2319287,16499 -138984,O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2,0,0.24689409,15551 -138985,CCCC[n+]1cc(/N=C(\[O-])OC)on1,0,0.13990185,23173 -138992,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.065054454,28313 -138995,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21,0,0.22500896,16929 -138996,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.07112505,28026 -138998,CCOC(=O)c1c[nH]c2c3c(ccc2c1=O)CCCC3,0,0.30245897,12689 -139001,Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1,0,0.18876006,19390 -139012,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1C1CCCCCCC1,0,0.1297658,23937 -139015,COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1,0,0.7359874,1664 -139017,O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1,0,0.3889042,9267 -139025,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccco2)cc1,1,0.30547878,12564 -139029,CCn1c(=O)cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.43333697,7823 -139037,Cc1ccc2c(c1)N(CCC(=O)NCc1cccnc1)C(=O)CO2,0,0.20114414,18510 -139039,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc21,0,0.040631898,29060 -139041,CCN(CCCNC(=O)C1CCC(=O)N1C1CCCC1)c1cccc(C)c1,0,0.14035894,23132 -139042,COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F,0,0.21604513,17491 -139043,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccccc1,0,0.22184423,17113 -139049,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(Cc3ccccc3)c(=O)c2S1,0,0.1369954,23401 -139057,COC(=O)c1cn(NC(=O)c2ccncc2)c(=O)c2ccccc12,0,0.07703159,27715 -139062,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccco3)c21,0,0.3402226,11073 -139065,S=c1[nH]nc(-c2ccncc2)n1CC1CCCO1,0,0.0650177,28314 -139071,CCc1nnc(-n2nc(C)cc2-c2ccccc2)n1N,0,0.18235782,19853 -139074,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.1563173,21868 -139088,Cc1nccn1CCCN1C(=O)OC2(CCCCC2)C1(C)O,0,0.2385897,16079 -139094,c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1,0,0.21449313,17593 -139095,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.13032931,23888 -139098,CC(=O)OC1C2CCCC1C(N1CCCC1)CC2,0,0.18819112,19434 -139099,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.27095243,14184 -139103,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2c1c(=O)oc1ccccc12,0,0.527939,5507 -139106,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCC3)cc2)c1C,0,0.15895979,21657 -139115,CC(NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2,0,0.20587379,18192 -139123,O=C1C2CCC(C(O)C2)N1Cc1ccccc1,0,0.20018078,18588 -139126,O=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCN1CCOCC1,0,0.3057166,12553 -139127,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1cccnc1,0,0.14100422,23083 -139133,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2,0,0.06066416,28496 -139135,O=C(NCCCN1CCCC1)C1CCC(=O)N1C1CCCCC1,0,0.11381989,25135 -139136,COC(=O)C1=C(C)OC(N)=C(C#N)C1C1CCCCC1,0,0.2550174,15069 -139137,CCOC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F,0,0.09979404,26209 -139139,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CCCC1,0,0.15202394,22198 -139140,O=C(NCc1ccccc1)c1ccc(OC2CSC2)cc1,0,0.2516464,15286 -139141,O=C(NCc1cccnc1)c1noc2c1CCCC2,0,0.14196667,23025 -139150,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.06547402,28294 -139156,CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2,0,0.6614786,2844 -139158,CC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1,0,0.13294275,23701 -139161,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1cccnc1,0,0.0421806,29032 -139163,O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.1271813,24128 -139165,O=c1[nH]c(NC2CCCCC2)nnc1Cc1ccccc1,0,0.111095175,25359 -139176,COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,0,0.20343284,18367 -139179,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc21,0,0.07147877,28005 -139184,CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,0,0.4706152,6847 -139186,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.14610498,22671 -139187,Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl,0,0.4532738,7283 -139195,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2CC1C,0,0.14380698,22861 -139201,O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12,0,0.22501032,16928 -139204,CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,0,0.22942935,16654 -139208,COc1ccc(C2OC(=O)CC2C(=O)NC2CCCCCC2)cc1OC,0,0.11674594,24917 -139214,Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC(=O)Nc1ccccn1,0,0.05675206,28633 -139215,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,0,0.17810604,20163 -139220,CC(=O)N1CN(CCCn2ccnc2)Cc2c1sc1c2CCCC1,0,0.25789493,14911 -139221,O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F,0,0.4091521,8573 -139222,CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2,0,0.0916584,26778 -139239,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)cnc21,0,0.2744926,14013 -139245,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)n[nH]1,0,0.20137915,18494 -139246,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1,0,0.10844307,25567 -139247,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCN1CCCC1,0,0.25795293,14904 -139249,CCc1nc2c(n1)c1c(non1O)c1c2no[n+]1[O-],1,0.64363134,3145 -139250,CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,0,0.16136399,21484 -139253,O=C(NCC1CCCO1)c1csc2c1CCCCC2,1,0.21588938,17500 -139255,COc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1OC,0,0.06219417,28430 -139257,CCOC(=O)N1CCC(NC(=O)Cn2ncc3ccccc32)CC1,0,0.2429641,15792 -139263,COC1(OC)N=C(N)C2(C#N)C(c3cccc(Oc4ccccc4)c3)C12C#N,0,0.3693045,9986 -139270,O=C(NC1CCCC1)c1cnc2n(c1=O)CCS2,0,0.11849171,24759 -139273,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.06453183,28336 -139276,O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1,0,0.34839126,10753 -139283,O=C(NC1CC1)c1scc2c1OCCO2,0,0.16740908,21006 -139286,CN1C(=O)CSc2ccc(NC(=O)NCc3ccco3)cc21,0,0.21248503,17726 -139287,CC12CC(NC(=O)N1c1cccc(C(=O)Nc3ncn[nH]3)c1)c1ccccc1O2,0,0.3023772,12696 -139288,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC1,0,0.08828682,27006 -139296,CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.20684037,18126 -139305,Cc1ccc(S(=O)(=O)N(Cc2nccn2C)C(C)C)cc1,0,0.22330587,17023 -139307,CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1,0,0.7719757,1179 -139311,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCCC1,0,0.09342209,26670 -139316,Cc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccs2)cc1,0,0.2705501,14216 -139318,O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1cccc2c1CCCC2,0,0.18418801,19735 -139320,CC(=O)N1CN(C2CCCC2)Cc2c1sc1c2CCCC1,0,0.21797621,17360 -139323,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1,0,0.09472136,26577 -139336,CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1,0,0.08611894,27153 -139339,CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.05272476,28783 -139342,CCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1-c1ccccc1,0,0.39863423,8917 -139344,O=C(NC1CCCC1)C1c2ccccc2C(=O)N1C1CCCCC1,0,0.12897113,24009 -139347,CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C,0,0.26254925,14659 -139351,Cc1ccc2[nH]c3c(c2c1)CCC3=O,0,0.5126258,5880 -139356,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CC1,0,0.1322371,23750 -139358,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1,0,0.17060468,20749 -139359,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1,0,0.06897517,28124 -139361,Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1,0,0.32133618,11867 -139369,Cc1nccc2[nH]c(=O)c(C(=O)NC3CCCCC3C)cc12,0,0.22344515,17016 -139370,CC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2,0,0.47555244,6734 -139379,CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,0,0.32494688,11699 -139380,CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2,1,0.6119302,3755 -139388,O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20470433,18285 -139390,O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2N1,0,0.11253339,25231 -139391,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1,0,0.30672738,12506 -139395,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccco2)cc1,0,0.19418705,18988 -139399,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCCC2)o1,0,0.095308505,26538 -139414,Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1,0,0.18561168,19623 -139425,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1,0,0.08720062,27072 -139426,COc1ccccc1CN1C(=O)CN(C2CCCC2)C(=O)C1c1ccc(F)cc1,0,0.19273822,19094 -139436,O=C(NCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.13446265,23603 -139444,CC(NC(=O)Cc1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.10502461,25805 -139448,O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.14430036,22808 -139449,CC(C)(C)c1noc2c1C(c1cccnc1)C(C#N)=C(N)N2,0,0.5129638,5873 -139454,COc1ccc(-c2nsc(SCC(=O)Nc3cc(C)on3)n2)cc1,0,0.26726243,14410 -139456,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.08143099,27445 -139457,CN(CC(=O)NCCN1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.08864782,26987 -139458,O=C(NCc1ccco1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1,0,0.1318516,23779 -139461,CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21,0,0.45926955,7132 -139464,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.09444505,26599 -139467,C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1,0,0.20735861,18077 -139468,O=C(c1cc2ccccn2n1)N1CCC2(CC1)OCCO2,0,0.08636809,27132 -139477,COc1ccc(CN2CC(C(=O)NCCCN3CCCCCC3)CC2=O)cc1,0,0.13729174,23377 -139481,CCN(CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccccc1,0,0.18582281,19607 -139483,O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.17226656,20630 -139485,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O,0,0.08806949,27016 -139486,O=C(c1cc2c(=O)oc3ccccc3c2s1)N1CCOCC1,0,0.1843804,19723 -139489,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)C2,0,0.20386216,18336 -139493,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1,0,0.32611912,11638 -139494,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.061778784,28446 -139496,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCOCC2)cc1,0,0.13368596,23654 -139503,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.117504254,24849 -139504,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1,0,0.14927492,22401 -139505,CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O,0,0.32077837,11897 -139514,Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.2376403,16138 -139517,O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCc2ccccc2C1,0,0.13354522,23665 -139519,c1cc(C2CCCCC2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.43229836,7857 -139528,CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1,0,0.10541685,25784 -139534,COc1cccc2c1OC1(C)CC2/C(=C(\C)O)C(=O)N1,0,0.2783993,13806 -139536,CC1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.10382973,25899 -139538,CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1,0,0.1016525,26069 -139539,CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21,0,0.11283632,25210 -139540,Cn1c(=O)cc(OCCCC(=O)NCc2ccccn2)c2ccccc21,0,0.21232207,17736 -139545,CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1,0,0.1441929,22821 -139549,O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1,0,0.18612462,19585 -139551,CCCCS(=O)(=O)NC1=NCN(Cc2ccco2)CN1,0,0.2229646,17042 -139565,O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2,0,0.43480638,7779 -139566,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1,1,0.24231674,15842 -139568,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12,0,0.77894324,1115 -139573,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21,0,0.23278266,16435 -139575,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccco1,0,0.22666626,16834 -139576,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN(C)c3ccccc3)o2)cc1,0,0.21051647,17841 -139578,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.24327792,15768 -139581,Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1,0,0.108333685,25572 -139603,CC1(O)CC(=O)N(c2ccccc2)O1,0,0.26442152,14550 -139608,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCc2ccccc21,0,0.1647695,21225 -139610,O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.13559969,23499 -139613,CCOC(=O)N1CCC(NC(=O)Cc2cn(C)c3ccccc23)CC1,0,0.08904294,26962 -139616,O=C(CNC(=O)c1ccccc1)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.08487076,27230 -139617,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.12329381,24424 -139618,Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1,0,0.13157439,23803 -139624,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.1353986,23522 -139625,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.14478344,22780 -139628,CC(C)OCCCNC(=O)C1CC(=O)N(C2CCCCCCC2)C1,0,0.1421014,23013 -139629,CC(C(=O)N1CCC2(CC1)OCCO2)C1Sc2ccccc2NC1=O,0,0.093140244,26693 -139635,CCN(CC)c1cc2nonc2c2nonc12,0,0.47469383,6758 -139636,CN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2oc1=O,0,0.12193292,24522 -139638,O=C(CN1CCOCC1)Nc1c2c(nc3c1CCC3)CCC2,0,0.17908156,20092 -139644,CC1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCCC3)C2)CC1,0,0.12529323,24258 -139646,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.18794723,19448 -139647,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.095296025,26541 -139658,O=C(NCCCN1CCOCC1)c1cc2c(s1)CSC2,0,0.38796887,9307 -139660,CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccnc1,0,0.14496283,22762 -139663,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CC1,0,0.16149394,21470 -139664,CCOC(=O)c1c(C)oc2c1c(C=NC1CCS(=O)(=O)C1)c(O)c1ccccc12,0,0.6758584,2598 -139665,COC(=O)c1cn(NC(=O)c2cccnc2)c(=O)c2ccccc12,0,0.130387,23885 -139680,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.26770812,14380 -139683,Oc1ccc(CC2CC3CCN2CC3)cc1O,0,0.21112542,17799 -139688,CCOc1ccccc1C(=O)Nc1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C)c2c1,1,0.86885536,254 -139690,CC1(C)OC(=O)C(=CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(=O)O1,0,0.4018881,8803 -139693,O=C(C1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2,0,0.07395596,27877 -139694,CN1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)CC1,0,0.42819062,7995 -139697,O=C(Nc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1,0,0.11521569,25030 -139698,Nc1nnc(C(=O)c2ccccc2N)s1,0,0.22845034,16721 -139703,O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1,0,0.17022637,20775 -139704,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,0,0.37604207,9736 -139712,Cc1oc(-c2cccs2)[n+]([O-])c1C,0,0.32692885,11608 -139720,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.09280317,26714 -139721,COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.5206983,5661 -139731,CCCS(=O)(=O)N1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1,0,0.1770435,20234 -139732,O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc2C1,0,0.27774668,13845 -139739,COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.10717676,25650 -139742,O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCO3,0,0.70422804,2151 -139749,CC(=O)C1C(c2ccncc2)NC(=O)NC1(O)C(F)(F)F,0,0.07421511,27861 -139752,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1,0,0.5940328,4102 -139754,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1,0,0.08169814,27429 -139758,O=C(O)c1ccn(Cn2cnc3ccccc32)n1,0,0.062894404,28399 -139760,CCc1nn(C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n12,0,0.14545704,22723 -139762,COC(=O)C1=[N+]([O-])OC(C(=O)OC)C1c1c[nH]c2ccccc12,0,0.15388173,22037 -139765,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(C)CC3)C2)cc1,0,0.11463688,25070 -139772,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.10836925,25569 -139774,Cn1c2c(c3ccccc31)CCSC2=O,0,0.33671528,11213 -139782,CCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C,0,0.31918493,11965 -139783,CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)s1,0,0.37246728,9876 -139787,Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)o1,0,0.06919066,28115 -139788,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1cccnc1,0,0.16603544,21121 -139791,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.29763317,12905 -139796,O=c1c2cc3c(cc2[nH]c(=S)n1Cc1ccco1)OCO3,0,0.35794663,10404 -139799,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1,0,0.09746388,26386 -139803,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(C)CC2)C1,0,0.07793313,27658 -139806,O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12,0,0.18670651,19538 -139812,CCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.10450644,25843 -139813,Cn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21,0,0.21303801,17684 -139814,O=C(Cn1ncc2ccccc21)N1CCC2(CC1)OCCO2,0,0.17498046,20393 -139816,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.1257161,24224 -139817,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.0858427,27164 -139821,Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1,0,0.15328567,22082 -139824,COc1ccc(N2CCN(CCCNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1,0,0.21793357,17365 -139825,O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC2(CC1)OCCO2,0,0.6765245,2590 -139829,Cc1cccn2c(=O)c(C=Nc3ccccc3)c(NCc3ccco3)nc12,0,0.59987634,3997 -139832,OCCNc1cc(-n2nc(-c3ccccc3)cc2-c2ccccc2)ncn1,0,0.6425446,3164 -139834,O=C1c2ccncc2C(=O)N1C1CCCCC1,0,0.16418096,21278 -139839,O=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.32077393,11898 -139847,CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCN(C(=O)OCC)CC2)c1C,0,0.18497483,19678 -139858,CCOC(=O)N1CCC(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.11350242,25164 -139861,Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.17009436,20781 -139869,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.04399122,28989 -139871,Cc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1,0,0.05476736,28697 -139874,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)cnc21,0,0.21097904,17809 -139875,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3,0,0.12899487,24006 -139876,O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.11136449,25330 -139879,CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C,0,0.23766308,16136 -139882,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.2426483,15815 -139883,CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n12,0,0.19814992,18720 -139884,O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1,0,0.3184454,11993 -139887,O=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1,0,0.22841643,16723 -139888,CC(C)Cn1cc(C(=O)NCCCN2CCCC2=O)c2c3ccccc3n(C)c2c1=O,0,0.1823256,19858 -139889,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1,0,0.09931764,26244 -139899,Cc1cc(C)c(C2=NOC(O)(C(F)(F)F)C2)c(=O)[nH]1,0,0.28372002,13541 -139910,O=C(C1CCCN(Cc2ccncc2)C1)N1CCc2ccccc2C1,0,0.065382786,28302 -139911,COC(=O)C1=C(C(=O)c2ccccc2)C(c2cccs2)n2nnnc2N1,0,0.21665783,17449 -139914,Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12,0,0.6453286,3115 -139915,Cc1nc2nc[nH]n2c(=O)c1NC(=O)CCc1ccccc1,0,0.13467656,23579 -139920,O=C(NCc1cccnc1)c1noc2c1CCCCC2,0,0.13469681,23577 -139923,O=C(Nc1ccc(F)cc1F)NC1CC(=O)N(Cc2ccccc2)C1,0,0.13368864,23652 -139929,CCOC(=O)N1CCN(CC(O)c2ccc3c(c2)CCN3)CC1,0,0.16350788,21327 -139932,CC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1,0,0.03155242,29185 -139935,CCN1CCCC1CNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.123636775,24400 -139942,COc1ccc(NC(=O)c2ccc(-n3nc(C)c[n+]3[O-])cc2)cc1,0,0.31365126,12213 -139946,O=C(CCN1C(=O)COc2ccccc21)NCCC1=CCCCC1,0,0.07389588,27881 -139950,CCOC(=O)c1cn(CC(=O)Nc2ccc3c(c2)OCCO3)nn1,0,0.14637044,22645 -139951,CN1C(=O)CSc2ccc(NC(=O)NCc3cccnc3)cc21,0,0.16792195,20952 -139954,O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1,0,0.61088634,3765 -139962,O=C(NCc1ccco1)c1scc2c1OCCO2,0,0.24250638,15827 -139965,CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21,0,0.38235843,9489 -139967,Cc1cc(C)n2nc(CC(=O)NC3CCCCCCC3)nc2n1,0,0.085529625,27186 -139968,O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.51894605,5710 -139981,O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1,0,0.31820214,12004 -139990,O=C(c1cccs1)N1CCN(C(=O)c2ccco2)c2ccccc2C1,0,0.23059705,16573 -139991,CC1CCCCN1CCn1c(=S)[nH]c2ncccc2c1=O,0,0.19520791,18926 -139993,O=C(c1ccco1)N1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.08402437,27285 -139997,Cn1nc(OCc2ccccc2)ccc1=O,0,0.13614033,23464 -140003,CCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,0,0.17618485,20303 -140005,O=C1N(CN2CCC3(CC2)OCCO3)c2ccccc2C12OCCCO2,0,0.20373021,18348 -140011,O=C(Nc1cccnc1)c1cnc2ccccc2n1,0,0.2854282,13460 -140012,CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1,0,0.49539882,6290 -140016,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCOCC1,0,0.10411286,25872 -140023,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O,0,0.07498636,27823 -140025,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1,0,0.10346343,25923 -140029,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1,0,0.17235227,20623 -140032,Cn1c(=O)cc(OCCCC(=O)Nc2cccnc2)c2ccccc21,0,0.24649537,15576 -140035,Cc1cc2ccccc2c(=O)n1CC(=O)NC1CCCCCC1,0,0.13852142,23282 -140044,CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2ccsc21,0,0.12397027,24371 -140045,CN(CCCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.13654932,23437 -140047,O=C(CCS(=O)(=O)c1cccs1)N1CCCC1,0,0.16339211,21336 -140057,CCOc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.34010226,11080 -140058,CCN(CCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.2103533,17856 -140060,CCOC(=O)C1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,0,0.1345381,23594 -140066,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O,0,0.21463418,17581 -140081,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21,0,0.08415094,27276 -140085,CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,0,0.11179076,25291 -140092,CN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1,0,0.13055865,23867 -140095,CC1=C(C(=O)NCCN2CCN(C)CC2)C2(CCC(C)CC2)OC1=O,0,0.16605829,21118 -140104,Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccco3)cc2s1,0,0.15973093,21594 -140105,O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.2846656,13498 -140106,CCN1CCN(C(=O)c2ccc3c(=O)n(C4CCCC4)c(=S)[nH]c3c2)CC1,0,0.15729235,21790 -140108,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(c2ccccn2)CC1,0,0.12904927,24000 -140115,N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1,0,0.33162743,11404 -140119,Cc1csc2nc(CNC(=O)c3ccco3)cn12,0,0.19802506,18733 -140121,Nc1nonc1NC(=O)CSc1nc2ccccc2s1,0,0.39785185,8947 -140137,CCn1c(C(=O)NCc2ccccn2)cc2sccc21,0,0.27758208,13856 -140139,Cc1ccc(S(=O)(=O)NC2=NCN(C3CCCCC3)CN2)cc1,0,0.20487395,18271 -140154,O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3,1,0.4275164,8012 -140155,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCC3)c21,0,0.25268817,15219 -140156,S=c1[nH]nc(-c2ccc3ccccc3n2)o1,0,0.29591987,12977 -140157,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.20814471,18020 -140161,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,0,0.1656425,21147 -140166,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1,0,0.11756122,24845 -140168,O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1,0,0.7410444,1578 -140169,Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2,0,0.18502186,19672 -140170,O=C1c2ccccc2C(=O)N1CC(O)Cn1nnc2ccccc21,0,0.29445788,13035 -140174,O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)oc1-c1ccccc1,0,0.6712711,2679 -140178,O=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccccn2)CC1,0,0.33233255,11379 -140180,CN(C(=O)c1ccccc1)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.071002714,28029 -140182,CCOc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1,0,0.19564119,18892 -140185,CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1,0,0.27141005,14161 -140190,O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.117137186,24885 -140192,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(-c3cccs3)nc2N1,0,0.14834346,22478 -140198,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccccn1,0,0.14054063,23119 -140199,CCOC(=O)C1=C(C)N(C)C2(C)CC1c1ccccc1O2,0,0.2307039,16568 -140203,Cc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.21862619,17316 -140213,O=C(CCn1c(=O)sc2ccccc21)NCCCn1ccnc1,0,0.1611021,21500 -140214,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.108726986,25550 -140221,c1ccc(C2CC(c3cccs3)n3nnnc3N2)cc1,0,0.15320878,22090 -140233,O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1,0,0.11586099,24987 -140234,COC(=O)/C(=C1/Oc2cc3c(cc2S1)OCO3)C(F)(F)F,0,0.4647058,6992 -140235,O=C(Cn1cccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.18705983,19512 -140243,CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.24082491,15929 -140249,O=C(NCC(=O)N1CCCC1C(=O)O)OC1CCCCC1,0,0.09223368,26747 -140251,CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1,0,0.16770342,20978 -140261,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)CC1,0,0.14453669,22799 -140262,COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1,0,0.7553039,1389 -140267,Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)C(=O)CCC1,0,0.49959973,6203 -140268,O=C(CCN1CCCCC1)Nn1c(=S)[nH]c2ccccc2c1=O,0,0.14548072,22719 -140272,CCOc1cc2[nH]c(=O)n(CCCN3CCCC3=O)c(=O)c2cc1OCC,0,0.17455627,20437 -140275,CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1,0,0.23436977,16349 -140278,O=C(c1ccco1)N1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1,0,0.18953474,19337 -140281,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)nc1,0,0.15687527,21820 -140282,CCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCCC2=O)C1,0,0.09815914,26335 -140290,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)C2,0,0.24206144,15858 -140295,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.19896562,18663 -140296,O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12,1,0.5448761,5133 -140301,CCOC(=O)c1oc2ccccc2c1NC(=O)COc1cccc(OC)c1,0,0.27495375,13992 -140304,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCCC2)C1,0,0.10287886,25960 -140305,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCC1=CCCCC1,0,0.044551734,28974 -140309,COc1ccc(-n2nnc3c(SCC(=O)N4CCCc5ccccc54)ncnc32)cc1,0,0.46983796,6872 -140310,O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,0,0.09249408,26732 -140311,Cc1ccc(CS(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.09377851,26646 -140321,O=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2,0,0.090029925,26889 -140325,N#Cc1c(Nc2ccccc2)c(C=NCCN2CCOCC2)c[nH]c1=O,0,0.5325704,5405 -140329,CCOC(=O)Cc1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1,0,0.04678841,28925 -140330,O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCc2ccccc21,0,0.27259728,14104 -140335,COc1cc(NC(=O)c2csc3c2CCCC3)ncn1,0,0.3593893,10343 -140338,CCOC(=O)N1CCN(C(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)CC1,0,0.23706533,16176 -140340,O=C(NCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,0,0.10010901,26192 -140341,COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1,0,0.5762128,4474 -140344,O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2,0,0.09329941,26680 -140353,Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21,0,0.119120665,24710 -140357,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1,0,0.06559781,28288 -140358,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1,0,0.10291192,25956 -140361,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CC5CCCO5)c(=O)[nH]c4c3)CC2)cc1,0,0.13405083,23623 -140368,CCN1CCCC1CNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.094258234,26614 -140370,O=C(Nc1cccc(OC(=O)c2ccco2)c1)c1ccco1,0,0.29474217,13023 -140375,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08422668,27267 -140376,CCOC(=O)c1c(C)oc2c1c(C=NCc1ccccn1)c(O)c1ccccc12,1,0.82944775,553 -140390,c1cncc(C2CC(c3cccs3)n3ncnc3N2)c1,0,0.08764521,27047 -140400,CC(C)CCN1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.122271165,24501 -140401,COc1ccc(C2C(C(=O)NCc3ccco3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.36631155,10080 -140403,N#Cc1nn(-c2ccccc2)nc1N1CCCCC1,0,0.47437686,6766 -140404,N#Cc1ccccc1NC(=O)COC(=O)CSc1nc2ccccc2o1,0,0.25440192,15108 -140412,CCNc1nc(N2CCCCC2)nc(-n2nnc(C(=O)OCC)c2C)n1,0,0.2683953,14338 -140413,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C,0,0.08712106,27082 -140415,O=C(NC1c2ccccc2-c2ccccc21)c1ccco1,0,0.44700098,7462 -140421,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC3CCCO3)c21,0,0.12729381,24115 -140426,CC(C)N(CCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)Cc1ccccc1,0,0.13975379,23181 -140427,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.5183191,5729 -140434,O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCOCC1)OCO3,0,0.2101895,17866 -140437,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,0,0.18085347,19969 -140439,O=P(c1ccccc1)(c1ccccc1)C(c1ccco1)N1CCOCC1,0,0.35178575,10626 -140442,CC1(C(=O)NC2CCCC2)CCC(=O)N1CCC1=CCCCC1,0,0.13871482,23261 -140445,C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccs1,0,0.17586444,20321 -140452,O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1,1,0.47741494,6692 -140456,COc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC,0,0.12886754,24015 -140457,CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O,0,0.38817272,9297 -140461,COc1cccc(-n2nnc3c(=O)n(CC(=O)NC4CCCC4)cnc32)c1,0,0.121148765,24579 -140468,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(N2CCCCC2)CC1,0,0.09252195,26729 -140472,COc1ccc(C2Oc3ccccc3N2C(C)=O)cc1,0,0.36182964,10235 -140474,CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2ncnc2N1,0,0.11678598,24913 -140478,CCOC(=O)N1CCC(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.16911069,20862 -140479,Cc1cc(C)c2nc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)sc2c1,0,0.3274239,11598 -140480,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccccc1,0,0.11162998,25304 -140487,O=C(CCn1cccc1)NC1CCCc2ccccc21,0,0.1279808,24072 -140488,CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.49844074,6220 -140489,CC1CCCN(c2nc3ccsc3c(=O)s2)C1,1,0.28434235,13507 -140492,COC(=O)NC1CSCC1OC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.124869496,24288 -140502,CCn1cc(C(=O)N(CCCN2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21,0,0.16776426,20966 -140512,O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccccn2c1=O,0,0.24281943,15800 -140513,CC1(C)CC(=O)c2c(noc2-c2ccccc2)C1,0,0.21750379,17393 -140515,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2C1c1cccc(O)c1,0,0.3839631,9442 -140521,COc1cccc2sc(Nc3nnc(-c4cccs4)o3)nc12,1,0.85409415,346 -140523,O=C(NCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1)c1ccc2c(c1)OCO2,0,0.08158206,27438 -140524,O=C1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc2N1,0,0.06988534,28081 -140526,O=C(O)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.21270557,17709 -140527,CCc1ccc(NC(=O)CCN2C(=O)c3cccnc3C2=O)cc1,0,0.19816431,18719 -140536,O=C(CCCCCNS(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1,0,0.14189723,23031 -140537,O=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1,0,0.19807367,18727 -140540,O=C(NCc1ccco1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.23207405,16484 -140543,CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N,0,0.40194276,8800 -140545,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,0,0.048845403,28881 -140547,CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2,0,0.17951143,20067 -140548,CCC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCc4ccccc43)ccc21,0,0.19935267,18633 -140552,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccccn1,0,0.16154306,21468 -140554,O=C(NCCCN1CCOCC1)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.45959476,7121 -140578,COc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1,0,0.48883396,6434 -140580,O=C(c1noc2c1CCCC2)N1CCCCC1,0,0.053533524,28752 -140581,CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1,0,0.10941478,25490 -140591,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O,0,0.1063662,25708 -140593,COc1nc(N)nc(CC(=O)C2CC2)n1,0,0.209826,17892 -140601,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCc5ccccc54)C3)sc2n1,0,0.20775606,18047 -140604,O=C(NCCCN1CCCC1)Nc1cccc2ccccc12,0,0.13630624,23456 -140605,O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12,0,0.70247275,2184 -140609,O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.22951423,16649 -140619,CCN1CCCC1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.088326775,27004 -140628,Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21,0,0.12482024,24292 -140630,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2,0,0.15875822,21670 -140634,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1,0,0.12897183,24008 -140638,OC(Cn1nnc2ccccc21)Cn1c(C(F)(F)F)nc2ccccc21,0,0.4760823,6724 -140639,CCOC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.11252286,25232 -140649,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,0,0.1235686,24404 -140657,CC1CCC(NC(=O)C2c3ccccc3C(=O)N2CCCN2CCOCC2)CC1,0,0.14755614,22544 -140660,CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC,0,0.26413625,14565 -140661,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CCc5ccccc5C4)C3)sc2n1,0,0.1934517,19045 -140670,CN(CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)Cc1ccccc1,0,0.04184897,29039 -140672,Cc1c(C(=O)NCCCN2CCOCC2)sc2nc(-c3ccc(F)cc3)cn12,0,0.5374486,5301 -140673,CCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1,0,0.14824411,22481 -140676,O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1,0,0.44116482,7615 -140680,CCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O,0,0.09955374,26225 -140684,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.036400165,29120 -140685,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.1057964,25749 -140687,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1,0,0.2540224,15129 -140689,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)COc3ccccc3)cc12,0,0.10105587,26115 -140695,C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1,0,0.20073219,18544 -140703,O=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1,0,0.118447445,24762 -140710,Cc1nc(CCNC(=O)c2cccs2)cs1,0,0.149801,22348 -140716,O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.22862986,16706 -140719,CSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1,0,0.31627077,12102 -140722,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCc4ccccc43)cnc21,0,0.24819247,15479 -140731,COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c2ccccc12,0,0.09832617,26317 -140737,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,0,0.7017908,2193 -140742,CCOC(=O)N1CCC(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)CC1,0,0.041428354,29045 -140744,COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.20867537,17987 -140747,O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1,0,0.2840381,13519 -140751,CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14296398,22943 -140753,N=c1c[n+](CC23CC4CC(CC(C4)C2)C3)[n-]o1,0,0.5051714,6068 -140754,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2cccs2)cc1,0,0.15608893,21888 -140763,O=C(Cn1cccc1)NC1CCCc2ccccc21,0,0.15201727,22199 -140768,CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N,0,0.12894377,24011 -140770,COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,0,0.40356272,8750 -140771,CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1,0,0.19816668,18718 -140772,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1,0,0.16949391,20830 -140773,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccnc1,0,0.0633781,28382 -140775,CCOc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OCC,0,0.33472848,11299 -140777,C[N+]1(CCN2C(=O)C3CC=C(Cl)CC3C2=O)CCOCC1,0,0.1309756,23840 -140779,O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2,0,0.12551233,24240 -140781,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)C1,0,0.04734732,28906 -140786,Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12,0,0.5464969,5094 -140801,Oc1[nH]c2ccccc2c1C=NCC1CCCO1,0,0.3478362,10769 -140802,Cc1ccc(-n2c(=O)cc(NCc3cccnc3)[nH]c2=O)cc1,0,0.25482336,15084 -140811,O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21204787,17754 -140812,O=C(Nc1cccnc1)c1coc(=O)c2ccccc12,0,0.22781855,16766 -140814,c1ccc(CNC2=NCCCC2)cc1,0,0.16443397,21255 -140815,CC(C)CCN1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,0,0.09431985,26608 -140818,CCOC(=O)c1sc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)nc1C,0,0.26274434,14648 -140821,CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1,0,0.094364576,26604 -140825,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1,0,0.14485787,22773 -140826,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccoc1,0,0.12990448,23924 -140835,O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1,0,0.19622944,18847 -140837,O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.16986528,20802 -140840,O=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2,0,0.53115815,5439 -140844,CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2nc(-c3cccnc3)nc2N1,0,0.13659081,23430 -140851,O=c1cc(Nc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.5744875,4503 -140856,O=C1CCC(Cc2ccccc2)N1,0,0.16647111,21088 -140858,O=C(NCc1cccs1)c1cc(-c2cccs2)on1,0,0.29338658,13093 -140860,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2=O)cc1,0,0.05386674,28740 -140867,COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C(c1cccs1)N(C)C2=O,0,0.2841496,13514 -140869,Cc1ncoc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.2330056,16419 -140873,COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1,0,0.20039819,18571 -140876,COc1ccc(S(=O)(=O)n2ccnc2)c2cccnc12,0,0.24499124,15676 -140879,Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c2ccccc21,0,0.10668085,25690 -140880,Cc1c(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C,0,0.043942604,28991 -140884,COc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O,0,0.23652652,16212 -140887,COc1nonc1NCn1nc(C)cc1C,0,0.23377445,16387 -140888,CN1C(=O)OC(C)(CCc2ccccc2)C1(C)O,0,0.28177726,13655 -140891,NS(=O)(=O)c1ccc(CCNc2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)cc1,0,0.41478983,8380 -140892,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(N3CCCCC3)CC2)c1C,0,0.07707561,27713 -140895,CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C,0,0.20958287,17912 -140896,Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,0,0.119224325,24700 -140905,COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC,0,0.60748816,3832 -140907,COc1ccc(-n2nnc3c(SCC(=O)OCc4ccccc4)ncnc32)cc1,0,0.48434973,6526 -140908,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.42365226,8119 -140911,CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc21,0,0.072578445,27951 -140912,COc1ccc(CC(=O)N2CCNC2=O)cc1,0,0.14193219,23028 -140917,CCCCS(=O)(=O)N1CN(S(=O)(=O)CCCC)C2NC(=O)NC21,0,0.0915268,26788 -140921,C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1,0,0.13325563,23684 -140924,O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1,0,0.177975,20176 -140925,Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,0,0.27511892,13980 -140930,Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1,0,0.43928686,7660 -140931,COc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)c(OC)c1OC,0,0.26619485,14469 -140932,O=C(CCNC(=O)c1ccc(Br)o1)NC1CCCC1,0,0.061748095,28450 -140935,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccnc1,0,0.124680236,24309 -140937,Cc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12,0,0.13154024,23807 -140938,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1,0,0.7773618,1135 -140943,O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,0,0.7685487,1221 -140945,Cn1c(=O)c2c(O)cc(=O)n(-c3ccccc3)c2n(C)c1=O,0,0.2182873,17340 -140946,O=C(O)CC1C(=O)OCN1C(=O)OCc1ccccc1,0,0.08952083,26929 -140952,COc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccco2)cc1,0,0.1169882,24897 -140959,O=C(NCc1cccnc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.11634133,24940 -140960,Cc1c(C(=O)N2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12,0,0.64300764,3159 -140966,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccco1,0,0.6037894,3906 -140968,CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1,0,0.3621822,10221 -140970,COc1cccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)c1,0,0.17377064,20501 -140971,O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,1,0.43347126,7820 -140973,O=C(CCn1c(=O)oc2ccccc21)NCc1cccs1,0,0.15767442,21754 -140977,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1,0,0.14635669,22648 -140989,COC(=O)c1cc2c(s1)CS(=O)C2,0,0.2365765,16209 -140991,Cc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1,1,0.31622773,12105 -140993,COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12,0,0.10649392,25700 -141003,CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1,0,0.22918266,16667 -141012,O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,0,0.46864283,6905 -141018,CCOP1(=S)Oc2cc3c(cc2C(C(=O)OC)(C(F)(F)F)O1)OCO3,0,0.30812573,12440 -141028,CC1CCN(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,0,0.116260216,24946 -141030,Cn1c(=O)cc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.25452688,15099 -141032,O=C(NCc1ccco1)c1cc(-c2cccs2)on1,0,0.3228841,11794 -141033,Cn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13731849,23374 -141044,Cn1c(=NC(=O)CSCC(=O)N2CCCC2)sc2ccccc21,0,0.123808704,24387 -141045,COc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.19181879,19159 -141046,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.22201163,17099 -141047,CCn1c(=O)cc(OCC(=O)NCC2CCCO2)c2ccccc21,0,0.122786865,24470 -141052,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,0,0.109248914,25504 -141053,Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21,0,0.45324275,7285 -141054,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1,0,0.26308188,14629 -141056,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CC1,0,0.075758286,27781 -141060,Oc1c(CN2CCCCC2)cc(COCc2ccccc2)c2cccnc12,1,0.7747529,1162 -141061,CC1(C)CC(n2c(=S)[nH]c3ccccc3c2=O)CCO1,0,0.17292212,20572 -141070,Cn1c(=O)cc(OCC(=O)N2CCCc3ccccc32)c2ccccc21,0,0.35104066,10654 -141072,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1Cc1ccccc1,0,0.5480889,5060 -141074,CCn1c(=O)cc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21,0,0.26513088,14523 -141076,CC(C)N1C(=O)CCC1C(=O)NC1CCCC1,0,0.110342026,25406 -141077,Clc1ss/c(=N\c2ccccn2)c1Cl,0,0.39123175,9172 -141080,CC(=O)NCCn1c(SCC(=O)OCc2ccccc2)nc2ccccc2c1=O,0,0.24181952,15870 -141081,O=C(NCc1ccco1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.16231167,21405 -141082,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.2100128,17875 -141083,O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12,0,0.2816078,13667 -141084,COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,0,0.1484795,22469 -141094,CCn1[nH]c(=O)c(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Cl)cc1,0,0.24347438,15753 -141095,CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12,0,0.1606295,21538 -141100,CC1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)CC1,0,0.099112704,26256 -141104,CCOc1ccc(CNC(=O)C2CCC(=O)N2C2CCCC2)cc1OC,0,0.13438234,23610 -141106,c1ccc(Nc2nc(-c3cccnc3)cs2)nc1,0,0.23947293,16024 -141110,COc1ccc(N2C(=O)CCC(C(=O)NCCN3CCOCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.15205224,22197 -141111,C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1,0,0.20008995,18593 -141120,O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.3779531,9647 -141127,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCc2ccccc21,0,0.13484989,23562 -141128,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.20107092,18517 -141135,O=C(CCc1nc(-c2cccs2)no1)Nc1cnc2ccccc2c1,0,0.33733147,11186 -141146,CC1CCN(CCNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.1639238,21300 -141151,O=C(Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.3101907,12366 -141154,O=C(CCn1cccc1)NCc1ccc2c(c1)OCO2,0,0.10953906,25479 -141157,COCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc43)ccc2c1=O,0,0.3808852,9541 -141165,CCc1nnc(SCC(=O)NC2CCCCC2)nc1CC,0,0.11341833,25172 -141170,COc1cccc(N(C(=O)c2ccn[nH]2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1,0,0.31645948,12097 -141174,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1Cl,0,0.05333254,28760 -141175,CCOc1ccc2ccccc2c1/C=N/n1cncn1,0,0.4154215,8359 -141176,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)n1,0,0.3772173,9685 -141177,O=C1NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.19882892,18671 -141178,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCOCC3)ccc2c1=O,0,0.11321275,25188 -141182,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)CC1,0,0.16584942,21134 -141188,O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1,0,0.08965913,26917 -141192,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1,0,0.08581743,27166 -141193,CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21,0,0.46994433,6869 -141196,CCN(CC)CCCN1C(=O)CSC1c1ccc2c(c1)OCO2,0,0.18675597,19534 -141204,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1,0,0.10561487,25768 -141205,Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,0,0.17735209,20215 -141209,CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,1,0.536669,5316 -141211,O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1,0,0.0939791,26639 -141219,O=C(Cn1nnc2ccccc21)C1CC1,0,0.13259074,23728 -141226,CCN1C(=O)CSc2ccc(C(=O)NCCCN3CCOCC3)cc21,0,0.1351073,23547 -141232,CCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.31330636,12231 -141235,O=C(CCS(=O)(=O)Cc1ccccc1F)NCCCN1CCCCC1,0,0.104085326,25875 -141236,Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)o1,0,0.16528538,21181 -141237,CN(CCNC(=O)c1cccc(N2CCCC2=O)c1)Cc1ccccc1,0,0.14764628,22536 -141241,Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1,0,0.25524777,15052 -141261,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.18869358,19396 -141264,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1,0,0.10466666,25832 -141265,CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1,0,0.2984655,12863 -141267,O=C(Nc1ccccc1)C1=C(O)CC(c2ccco2)CC1=Nc1ccccc1,0,0.7532817,1414 -141275,Cc1ccc(CCN2CC(C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1,0,0.13933645,23211 -141279,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc2C1,0,0.18496858,19679 -141282,Cc1ccc(C)n1CCN1CCN(C(=O)c2ccco2)CC1,0,0.1258926,24208 -141283,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCC1,0,0.0659989,28270 -141284,CN(C(=O)c1ccccn1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.17947169,20069 -141285,O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.13856986,23278 -141289,CC(=O)NCCc1ccc(S(=O)(=O)NC2OC(=O)c3ccccc32)cc1,0,0.23834296,16090 -141294,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1,0,0.09536602,26534 -141297,O=C(NCc1cccnc1)c1cnc2n(c1=O)CCS2,0,0.11472704,25065 -141302,CCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C,0,0.36239737,10217 -141314,O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCOCC1,0,0.1096212,25472 -141315,Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1,0,0.7617861,1298 -141320,CC1CCN(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.17672145,20259 -141321,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1,0,0.2194562,17270 -141322,COc1ccc(CC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,0,0.17606902,20311 -141326,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC,0,0.1438848,22852 -141330,Cc1cccc(N2CCN(CCNC(=O)c3cc4c(s3)CS(=O)(=O)C4)CC2)c1C,0,0.5292785,5474 -141335,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4n(c3=O)CCS4)cc2)c1C,0,0.17121792,20701 -141336,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCOCC2)C1,0,0.13284859,23705 -141341,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.10457462,25835 -141345,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2,0,0.07777547,27665 -141346,CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21,0,0.45856518,7160 -141350,COc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1,0,0.145578,22709 -141353,CC1CC(C(O)c2ccccn2)C(=O)C(C(O)c2ccccn2)C1,0,0.21347515,17657 -141357,COC(=O)c1ccc(CSc2ccccc2C)o1,0,0.26506367,14525 -141358,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)NC1CCCCC1,0,0.28924197,13281 -141363,Cc1ccsc1-c1nc(CSCC(=O)NCCN2CCCC2)c(C)o1,0,0.05179239,28808 -141367,Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1cccc(OCC(C)C)c1,0,0.21908616,17293 -141370,O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F,0,0.18153627,19922 -141382,O=c1cc(NCc2ccco2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.44062716,7629 -141389,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.097975925,26350 -141391,O=C(NCc1cccs1)c1cc2c(s1)CS(=O)(=O)C2,0,0.31273866,12254 -141396,CC1CCCCC1NC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.1382465,23299 -141398,O=C(NCCCNC1CCCCC1)c1ccc(/C=N/O)nc1,0,0.27451158,14011 -141404,COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)c1OC,0,0.28809917,13337 -141408,CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1,0,0.16629693,21101 -141410,O=C1CC(c2ccco2)CC(O)=C1C=NCC1NCCc2ccccc21,0,0.6883314,2395 -141416,CCCCn1c(SCC(=O)NCC2CCCO2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.16133165,21487 -141420,COc1ccc(-n2nnc3c(SCC(=O)c4ccccc4)ncnc32)cc1,0,0.5128592,5875 -141425,COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1,0,0.53792423,5293 -141426,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.103820495,25902 -141429,O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccco1,0,0.75939417,1333 -141436,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1,0,0.15255624,22150 -141437,CCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCC1,0,0.15688628,21817 -141442,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1Br)NCc1ccco1,0,0.26185146,14699 -141445,O=C(c1ccco1)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1,0,0.56452686,4706 -141448,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,0,0.081765465,27425 -141450,CCn1c(SCC(=O)NCc2ccco2)nc2c(c1=O)SC(C)C2,0,0.19894847,18666 -141458,S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1,0,0.30280387,12673 -141464,O=C(CN1C(=O)CSc2ccccc21)NCCC1=CCCCC1,0,0.09099446,26822 -141465,Nn1c(-c2ccccn2)nnc1-c1ccccn1,0,0.19946562,18627 -141470,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,0,0.60844254,3812 -141474,CCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F,0,0.17590387,20319 -141475,CC1=C(C(N)=O)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,0,0.16778314,20963 -141479,c1ccc(N(c2ccccc2)c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1,1,0.55706835,4883 -141482,Cc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.05758202,28609 -141483,Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1,0,0.18863235,19401 -141493,O=C(c1noc2c1CCCC2)N1CCN(Cc2ccccc2)CC1,0,0.110086404,25427 -141495,O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc2ncccn2n1,0,0.07240298,27956 -141499,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCCCC3)CC2)cc1,0,0.16757618,20989 -141500,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCC(=O)N1C1CCCCC1,0,0.10223762,26024 -141501,O=C(CC1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O,0,0.10060464,26152 -141510,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)Cc1ccccc1,0,0.20185533,18462 -141513,C1CCN(c2nc3nonc3nc2N2CCCC2)C1,0,0.29132456,13182 -141516,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1,0,0.09640062,26454 -141517,O=C(O)c1ccccc1C(=O)Nc1n[nH]c(=S)s1,0,0.12218406,24509 -141525,Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.1686693,20893 -141526,Cn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.1525424,22153 -141529,O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2cccnc2)O1,0,0.12684247,24150 -141534,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCC2(CC1)OCCO2,0,0.086561896,27118 -141538,CN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.061228283,28476 -141546,Cn1c(=NC(=O)CSCC(=O)N2CCCCC2)sc2ccccc21,0,0.13263911,23723 -141547,CCOC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1,0,0.2932212,13099 -141548,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.06650403,28250 -141555,COc1ccc(NC(=O)NCCCN2CCCCC2C)cc1,0,0.17253615,20608 -141557,Cn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.3882756,9291 -141558,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)n1,0,0.055009466,28693 -141560,O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.06391685,28360 -141561,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1,0,0.17332043,20535 -141576,CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,0,0.12544146,24248 -141578,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1,0,0.25659817,14987 -141579,Cc1cc(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)no1,0,0.40626255,8677 -141580,Oc1c(CN2CCOCC2)cc(-c2ccccc2)cc1CN1CCOCC1,0,0.45176524,7325 -141581,Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.30948812,12391 -141582,O=S1(=O)CC2(N3CCOCC3)CCCCCCC21,0,0.1656885,21144 -141585,O=C(COc1ccc(Cl)cc1Cl)Nc1noc2ccccc12,0,0.43327072,7824 -141588,CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1,0,0.10828872,25579 -141592,CC1(C)CC(=O)C2=C(C1)OC(c1cccs1)C(C#N)=C2N,0,0.32840273,11556 -141595,O=C(Nc1nsc(-c2ccccc2)n1)c1ccncc1,0,0.21486443,17567 -141597,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1,0,0.046089698,28939 -141600,COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1,0,0.40224767,8787 -141602,O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.123178534,24436 -141607,Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1,0,0.6559269,2937 -141608,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14620517,22659 -141612,O=C1c2ccccc2-c2nccnc21,0,0.3264534,11626 -141613,Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.5709353,4583 -141614,CC(=O)Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1,0,0.18662396,19545 -141619,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.13629189,23457 -141620,Cc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1,0,0.5584007,4849 -141623,O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1,0,0.238265,16094 -141625,CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1,0,0.24800745,15492 -141628,Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1,0,0.4688857,6899 -141630,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1,0,0.11921255,24702 -141633,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.100760035,26144 -141636,COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)sc2c1,0,0.2176291,17386 -141638,O=C(NCCN1CCOCC1)c1cc(-c2ccco2)on1,0,0.19896542,18664 -141640,CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1,0,0.16182093,21447 -141642,CCOC(=O)N1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(OC)cc3)CC2)CC1,0,0.09181837,26771 -141643,Cc1cc(=O)n2nc(N3CCCC3C(=O)NCc3ccccn3)sc2n1,0,0.115215816,25029 -141648,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.105021946,25806 -141652,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCCC(C(=O)OCC)C3)c(C)c2c1=O,0,0.03594034,29129 -141655,COc1ccccc1N(CN1CCCC1=O)C(=O)COc1ccccc1,0,0.08970308,26910 -141659,N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3,1,0.8071767,764 -141661,CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.18921362,19357 -141662,COc1ccc(C2C(C(=O)N3CCCC3)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.16792956,20951 -141668,Cc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,0,0.35454068,10529 -141673,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1,0,0.14346333,22894 -141675,O=C1CCC(C(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.085334025,27197 -141677,O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1,0,0.18118992,19948 -141680,Cc1ccc2c(c1)N(CCC(=O)NC1CC1)C(=O)C(C)O2,0,0.054393604,28714 -141682,O=C(NCc1cccnc1)c1cc(-c2cccs2)on1,0,0.2724578,14112 -141686,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)(=O)C2,0,0.38255844,9482 -141687,CCOC(=O)N1CCC(NC(=O)CCc2cn(C)c3ccccc23)CC1,0,0.107701145,25619 -141689,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1,0,0.076009795,27770 -141693,COc1ccc(N2C(=O)CCC(C(=O)N(C)C3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.14666721,22618 -141695,CCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(C2CCCCC2)c1=O,0,0.19558066,18898 -141699,CCOc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4o3)c2)cc1Cl,0,0.8471,405 -141705,O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1,0,0.15832692,21694 -141706,Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1,0,0.17065792,20744 -141711,Cc1c2c(nc3c(C(=O)NC4CCCC4)cnn13)CCCC2,0,0.29429242,13042 -141721,CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2ncnc2N1,0,0.13033025,23887 -141723,CC(=O)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.10067657,26147 -141726,CCCc1noc2c1C(c1ccoc1)C(C#N)=C(N)N2,0,0.3814494,9520 -141727,COc1ccc2c(c1OC)C(=O)N1c3ccccc3COC21,0,0.5339235,5378 -141734,COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.300924,12752 -141735,OC(COc1ccc(OCC(O)CN2CCCCCC2)cc1)CN1CCCCCC1,0,0.20680128,18128 -141739,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.5183166,5731 -141743,CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C,0,0.24886625,15437 -141744,COc1ccc2nc(Nc3ccc4c(c3)OCO4)sc2c1,0,0.6838854,2481 -141753,O=C(c1ccco1)N1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1,0,0.11029173,25408 -141761,Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2,1,0.4748049,6756 -141764,CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1,0,0.1700585,20782 -141769,O=C(c1ccco1)N1c2ccccc2Sc2ccccc21,0,0.5911764,4164 -141771,CCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NCc1cccnc1,0,0.17217472,20633 -141773,O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.12906472,23998 -141781,O=C(Nc1cccnc1)c1ccc2snnc2c1,0,0.1238251,24384 -141783,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccn2)CC1,0,0.10146072,26086 -141787,CC1(C)OC(=O)N(Cc2ccco2)C1(C)O,0,0.26773763,14378 -141796,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21,0,0.20715415,18097 -141797,Cc1nc(CNS(=O)(=O)c2cccnc2)cs1,0,0.087861285,27033 -141807,CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1,0,0.062372304,28423 -141812,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12872443,24023 -141822,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCC2)cc1,0,0.11594149,24981 -141825,CC(=O)Oc1cc2c(C(=O)NCCN3CCOCC3)c(C)oc2c2ccccc12,0,0.4808291,6616 -141826,Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1,0,0.11393654,25127 -141831,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1,0,0.108087674,25595 -141834,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1,0,0.112192065,25265 -141835,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.14800625,22500 -141836,CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1,0,0.3986338,8918 -141839,O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,0,0.12729007,24116 -141849,CC(C)NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.41223112,8469 -141854,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccs1,0,0.19393241,19006 -141861,COc1ccc(CN2CC(C(=O)NCc3ccccn3)CC2=O)cc1,0,0.09398203,26638 -141862,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,0,0.0625287,28416 -141865,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.2180899,17355 -141866,O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.16811147,20930 -141877,CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.3710588,9923 -141878,COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1,0,0.2172345,17412 -141881,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1,0,0.1521809,22184 -141885,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1,0,0.14463918,22791 -141887,Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12,0,0.45431745,7262 -141896,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12,0,0.8256993,588 -141898,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1,0,0.12130307,24570 -141909,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.13386229,23642 -141915,Cc1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,0,0.06580434,28278 -141927,Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1,0,0.42647544,8040 -141933,O=C1c2ccccc2NC2CCCCCN12,0,0.23949562,16021 -141938,O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.5632535,4732 -141939,C=CCn1sc(=N)c(C#N)c1N,0,0.21308342,17682 -141942,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccnc1,0,0.1366414,23425 -141944,O=C(CCn1c(=O)sc2ccccc21)NCc1ccco1,0,0.24871252,15451 -141948,CN1CCC(N(C)c2ncnc3ccc(Br)cc23)CC1,0,0.3062164,12534 -141965,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CCCO1,0,0.066888504,28231 -141967,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.14498563,22760 -141970,O=C1c2cccnc2C(O)N1Cc1ccco1,0,0.17258172,20604 -141974,CC(=O)CC1OC(=O)C(Br)=C1NCc1ccccc1,1,0.16270372,21381 -141982,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.11145853,25317 -141988,O=C(CCn1cccc1)Nc1nccs1,0,0.13837458,23293 -141989,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1cccs1,0,0.1855887,19626 -141994,CC(C(=O)N1CCCCC1)n1sc2ccccc2c1=O,0,0.0795425,27571 -141999,CCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1,0,0.3316934,11400 -142001,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cnc[nH]1,0,0.1849201,19682 -142004,COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O,0,0.13688499,23406 -142006,CCSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C(C(=O)OC)=C(C)N2,0,0.2525519,15230 -142015,COc1ccc(CCNC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.049320128,28870 -142016,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,0,0.58668315,4255 -142023,Cn1nnnc1SCc1cc(=O)[nH]c2ccccc12,0,0.16686967,21052 -142033,O=C(c1ccco1)N1CCN(C(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1,0,0.4356099,7760 -142038,Cc1cc(NC(=O)Nc2cccs2)no1,0,0.2094576,17923 -142039,O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccn1,0,0.24626958,15593 -142040,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCC2)C1,0,0.15611443,21884 -142041,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(c2ncccn2)CC1,0,0.10379495,25904 -142043,Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)c1,0,0.38521358,9400 -142047,CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1,0,0.079424925,27575 -142050,Cc1cn(CC2COC(C)(C)O2)c(=O)[nH]c1=O,0,0.1382582,23297 -142055,CC1CN(C(=O)c2ccccc2)OC(c2ccc3c(c2)OCO3)O1,0,0.1862783,19570 -142059,COC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1,0,0.18733811,19490 -142060,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCOCC1,0,0.043439955,29000 -142065,Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cc1ccccc1F,1,0.42378038,8112 -142071,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc2ccccc2[nH]1,0,0.20768751,18058 -142073,CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1,1,0.5872018,4249 -142078,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)ccc1O,0,0.5319121,5423 -142079,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1,0,0.2289999,16681 -142081,Cn1c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2n(C)c1=O,0,0.3660627,10089 -142086,O=C(Cn1cccc1)NC1CCCCCC1,0,0.106174,25722 -142087,CSc1nsc(SC)c1NC(=O)Nc1ccccn1,0,0.23898397,16054 -142088,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.11428646,25099 -142090,O=C(c1cc(-c2ccco2)on1)N1CCOCC1,0,0.06805325,28173 -142091,CCn1c(=NC(=O)CSCC(=O)Nc2nccs2)sc2ccccc21,0,0.32280105,11801 -142095,S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1,0,0.26221207,14679 -142100,O=C(Nc1cccc2c1CCCC2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.32135087,11866 -142105,CCN(CCCn1c(=S)[nH]c2ncccc2c1=O)c1ccccc1,0,0.3295255,11491 -142109,O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccccn1,0,0.111843,25288 -142112,COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1,0,0.475443,6739 -142113,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)c1ccccn1,0,0.113551006,25159 -142114,O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2,0,0.08962056,26921 -142119,CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1,0,0.17792033,20179 -142120,O=C(Cn1ncc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.32898864,11523 -142123,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCc1ccc(F)cc1,0,0.109109364,25518 -142129,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)CC1,0,0.10090658,26126 -142138,O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.33755082,11179 -142148,O=C(CCSCCc1ccncc1)NCCCN1CCOCC1,0,0.10183379,26059 -142150,COc1nc(N2CCOCC2)nc(-n2cccc2)n1,0,0.19980463,18615 -142151,CC1=C(C(=O)Nc2ccccn2)C(c2cccnc2)n2nnnc2N1,1,0.0932512,26683 -142155,CCC(C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C,0,0.1639829,21292 -142161,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.0665762,28244 -142166,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.10114984,26106 -142168,Cc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2cc3occc3n12,0,0.059356883,28546 -142171,O=C(CN1CCOc2ccccc21)NCc1cccs1,0,0.13998248,23167 -142172,C1=CN2CCC1C(c1ccccc1)C2,0,0.2511231,15321 -142178,CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N,1,0.39347056,9095 -142183,c1nc(NCC2CCCO2)c2[nH]cnc2n1,0,0.15543702,21943 -142187,O=C(Cc1coc(-c2ccc(F)cc2)n1)NC1CCCCC1,0,0.21316783,17676 -142192,CCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O,0,0.2787086,13795 -142193,O=C1C=C(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C2(CCCCC2)O1,0,0.33375442,11329 -142194,O=C(c1csc2c1CCCCC2)N1CCC2(CC1)OCCO2,0,0.112215,25264 -142197,Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)s3)o2)no1,0,0.16669908,21065 -142200,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1,0,0.21341717,17658 -142208,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.11523765,25028 -142209,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1,0,0.2221176,17095 -142215,CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C,0,0.6872835,2419 -142221,Cc1nccn1CCc1n[nH]c(=S)n1Cc1ccccc1,0,0.21365556,17646 -142222,CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.12464668,24313 -142223,O=C1CSC(c2cccnc2)N1C1CCCCC1,0,0.14098974,23086 -142227,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,0,0.57307285,4537 -142231,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.087696664,27042 -142233,COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12,0,0.30735627,12474 -142235,O=C1OC2CC3CC1CC(O)(C3)C2,0,0.41463417,8385 -142237,CN(C(=O)c1ccc(=O)[nH]c1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.10545713,25781 -142239,O=C(c1cc(=O)[nH]c2ccc(Br)cc12)N1CCC2(CC1)OCCO2,0,0.20459796,18294 -142251,O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2,0,0.56212956,4749 -142260,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCc2ccccc2C1,0,0.11665473,24924 -142265,COC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.08009544,27543 -142267,CC(=O)c1c(C)[nH]c(C(=O)N2CCC3(CC2)OCCO3)c1C,0,0.089157365,26956 -142269,Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.098854855,26278 -142272,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.11994038,24649 -142275,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)CC1C,0,0.23336767,16406 -142278,CC(C)(C)Nc1nc(NC(C)(C)C)nc(-n2ccnc2)n1,0,0.44772547,7441 -142280,O=C1NC(c2cccs2)Oc2ccccc21,0,0.2525816,15228 -142283,CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.114510894,25075 -142284,O=C1CCN2C=Nc3cccc4ccc1c2c34,0,0.4853857,6511 -142287,O=c1[nH]c2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2,0,0.2670467,14427 -142288,O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1,0,0.075163044,27814 -142289,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.10115832,26103 -142291,CC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1,0,0.16046353,21546 -142294,COc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC,0,0.17974308,20052 -142298,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1,0,0.09583156,26497 -142301,CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,0,0.06627404,28254 -142304,Cc1ccc(Cn2c(C(=O)NCCCN3CCOCC3)cc3sccc32)cc1,0,0.37605056,9735 -142305,COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O,0,0.15187865,22207 -142315,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1,0,0.18530467,19647 -142322,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,0,0.118931636,24719 -142327,O=C(O)CCc1nc(-c2cccs2)no1,0,0.12704793,24138 -142330,CCN1CCCC1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.16104221,21505 -142331,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1,0,0.1160256,24972 -142332,Cc1ccccc1-c1nc(CN2CCCC(C(=O)NCCCN3CCOCC3)C2)c(C)o1,0,0.15096694,22269 -142333,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)cc1,0,0.12370351,24393 -142334,CCN1CCC2(CCNC2)C1,0,0.3000081,12803 -142335,Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCCC4=O)n(C)c3nc12,0,0.7167164,1963 -142336,COc1ccc(N2Cc3cccc(C(=O)N4CCOCC4)c3C2=O)cc1,0,0.10798196,25601 -142338,CC(NC(=O)Oc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.084724165,27241 -142342,CCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(Br)cc2)CC1,0,0.104729705,25827 -142343,N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N,0,0.6653553,2783 -142347,O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1,0,0.13878721,23255 -142350,CC1(C)OC(=O)C(C(c2ccccc2)C(C#N)C(N)=O)=C(O)O1,0,0.23793611,16116 -142354,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1,0,0.05760829,28607 -142357,COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1,0,0.41492704,8375 -142359,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.13652936,23440 -142360,CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1,0,0.3435776,10932 -142365,O=C(NCCN1CCN(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.11005197,25431 -142371,CN1CCCCCC1=NC1=C(C#N)CCCC1,0,0.35100198,10655 -142373,CCOC(=O)N1CCN(C(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1,0,0.29751405,12910 -142381,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.11851406,24757 -142401,CCN1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1,0,0.4839583,6537 -142402,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c2c(nc3c1CCC3)CCCC2,0,0.12546507,24245 -142405,c1ccc(-c2nc(NC3CC3)nc(-n3ccnc3)n2)cc1,0,0.37821397,9634 -142407,CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.26431596,14555 -142409,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1,0,0.1345686,23589 -142410,N=c1c[n+](-c2ccc(Cl)cc2)[n-]o1,0,0.34581882,10849 -142411,CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1,0,0.2771526,13878 -142413,CCN1C(=O)c2cccc3c(NC(=O)c4cccc(N5C(=O)CCC5=O)c4)ccc1c23,0,0.3329525,11357 -142415,O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCO2,0,0.08511839,27211 -142416,CN(CCc1ccccn1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.040790923,29059 -142418,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1C1CCCCCC1,0,0.1297658,23938 -142422,Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.14773631,22526 -142429,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.12182726,24531 -142430,CCOc1cc2[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC,0,0.3155319,12137 -142432,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1,0,0.24780302,15512 -142433,Cn1nccc1C(=O)NCCN1C(=O)OC(C)(C)C1(C)O,0,0.0849489,27222 -142436,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCC4=CCCCC4)C3)sc2n1,0,0.1440296,22838 -142437,Nn1cnn(Cc2ccccc2)c1=S,0,0.2602943,14783 -142440,O=C(c1ccc(N2CCCC2=O)cc1)N1CCOCC1,0,0.05670774,28636 -142444,O=C(Cn1ccc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17435946,20454 -142447,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1,0,0.13106596,23836 -142450,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2nsnc12,0,0.3663207,10078 -142454,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.14620805,22658 -142457,O=C(O)c1cccnc1SCC(=O)N1CCCCCC1,0,0.04118552,29053 -142459,CCOC(=O)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.057449292,28615 -142464,Cc1ccc(-c2nn(CC(=O)NCc3ccco3)c(=O)c3ccccc23)cc1,0,0.32284975,11797 -142465,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.76991826,1202 -142467,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1,0,0.14474809,22784 -142484,COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1,0,0.25216606,15250 -142488,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c2ccccc21,0,0.2519981,15259 -142503,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,0,0.15008108,22328 -142506,Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1,0,0.4197645,8234 -142508,COC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cn1C,0,0.18331264,19786 -142509,CCOC(=O)C1C(=O)NC23CCCC2C1c1ccccc1O3,0,0.173575,20515 -142510,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12,0,0.5152187,5811 -142512,COc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC,0,0.05688168,28629 -142521,OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21,0,0.49453458,6316 -142523,O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1,0,0.23820932,16100 -142524,Cc1cc(NC(=O)C2CC(=O)OC2c2ccccc2)no1,0,0.09875192,26293 -142529,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21,0,0.25842777,14880 -142530,CCOC(=O)c1[nH]c(C)c(C(=O)NCCC2=CCCCC2)c1C,0,0.30089194,12756 -142535,COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC,0,0.11839948,24769 -142540,Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1,0,0.6587063,2891 -142546,O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1,0,0.17327689,20544 -142549,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(C(=O)c2ccco2)CC1,0,0.12807213,24063 -142552,CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.16905387,20867 -142556,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)C1,0,0.052767728,28782 -142565,CN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.053883787,28738 -142566,CCOc1cc(NC2CS(=O)(=O)CC2O)c(OCC)cc1NC(=O)c1ccccc1,0,0.20112158,18512 -142567,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.67274123,2656 -142570,CC(C)OCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCC1,0,0.1746106,20427 -142575,O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCCC1,0,0.088481136,26997 -142585,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13092159,23846 -142592,Cc1cccc2nc(Cn3c(=O)n(CCCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12,0,0.31223077,12283 -142598,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1,0,0.09249322,26733 -142601,CC12CCCCC1c1ccccc1C(=NCC(=O)O)N2,0,0.23481731,16323 -142603,Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1,0,0.09880421,26284 -142605,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.089166135,26955 -142612,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.15526982,21954 -142620,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1,0,0.15641688,21860 -142621,CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C,0,0.53592134,5333 -142622,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCCC2)cc1,0,0.10913641,25515 -142625,Nc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1,0,0.22976193,16628 -142632,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C)C2)cc1,0,0.0721397,27969 -142635,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.28738457,13372 -142636,Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.61688524,3663 -142638,N#Cc1c(-c2ccco2)nc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O,0,0.51223856,5892 -142640,O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccccc1,0,0.25665852,14981 -142650,CCN1CCCC1CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.092824325,26713 -142652,COC(=O)c1cn(NC(=O)CC2CCCCC2)c(=O)c2ccccc12,0,0.08996375,26893 -142656,COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC,0,0.17321298,20552 -142657,COC(=O)c1cccc(C(=O)Nc2cnc3ccccc3c2)n1,0,0.36171177,10243 -142660,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCCC2C)cc1,0,0.088947624,26966 -142663,Clc1ccc(OCc2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c(Cl)c1,0,0.4522779,7312 -142669,COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.029537253,29199 -142679,CC1=C(C(=O)Nc2cccnc2)C(c2ccccn2)n2nnnc2N1,0,0.13415559,23619 -142684,CSc1nsc(SC)c1NC(=O)N1CCCC1,0,0.12288801,24461 -142685,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13374715,23650 -142711,Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1,0,0.13045065,23878 -142715,O=C(Nc1cccc2nsnc12)c1cccs1,0,0.36997634,9955 -142720,[O-][N+]12CC[N+]([O-])(CC1)c1ccccc12,0,0.2794944,13756 -142722,O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1,0,0.1903584,19276 -142723,Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.66879046,2717 -142724,O=C(Oc1nsnc1N1CCOCC1)N(c1ccccc1)c1ccccc1,0,0.25385174,15141 -142727,Cn1c(=O)c2c(nc(Sc3n[nH]c(N)n3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.18575592,19615 -142730,Cc1cc2ccccc2n1CCNC(=O)C1CCCC1,0,0.23401494,16372 -142731,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccncc1,0,0.08365666,27306 -142737,COc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1,0,0.4590284,7141 -142738,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1,0,0.12679146,24151 -142744,Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O,0,0.1716371,20667 -142752,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.20079157,18538 -142754,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1,0,0.119173266,24704 -142759,O=C(CCNS(=O)(=O)c1cccs1)Nc1nccs1,0,0.15126288,22246 -142767,COc1ccc(Nc2ncc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc23)cc1,0,0.42550918,8064 -142773,CCN(CCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cccc(C)c1,0,0.22498527,16933 -142777,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCOCC1,0,0.1306099,23863 -142781,Cc1cc(NC(=O)C2CCCC2)nc2c1c(=O)oc1ccccc12,0,0.39010096,9222 -142783,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.15298168,22108 -142786,O=C(NCC1CCCO1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.12921059,23984 -142787,O=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1,0,0.14366283,22874 -142789,O=C(CCNS(=O)(=O)c1cccc2nonc12)NCc1cccs1,0,0.098372556,26314 -142790,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccco1,0,0.24275377,15809 -142792,CN(CCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)Cc1ccccc1,0,0.13734232,23372 -142793,COc1ccccc1N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1,0,0.12794363,24073 -142795,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O,0,0.14597735,22682 -142800,c1ccc2c(c1)CCCn1nnnc1-2,0,0.19727068,18781 -142804,O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCC1,0,0.088549145,26992 -142812,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.3090066,12409 -142814,Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)CCc1ccco1,0,0.12677021,24153 -142815,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1,0,0.7365211,1651 -142821,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2,0,0.33977494,11089 -142826,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1,0,0.056544475,28644 -142831,CCOC(=O)N1CCN(CC(O)COC2CC(C)CC(C)(C)C2)CC1,0,0.08178284,27422 -142832,CCN1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1,0,0.47697312,6703 -142837,O=C(NCC1CCCO1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.14224812,23003 -142841,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O,0,0.15591988,21904 -142842,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.10873701,25549 -142843,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCC2C)o1,0,0.12421596,24349 -142847,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.101548046,26078 -142848,COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,0,0.20239685,18430 -142853,CNc1csc(C)c(C)c1=O,0,0.2907891,13210 -142854,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3nc(C)cs3)C(C)C)ccc21,0,0.12827593,24050 -142859,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12,0,0.26284462,14639 -142861,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCC1CCCO1,0,0.123331845,24420 -142864,CCC1Oc2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.08715779,27078 -142865,CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.29219216,13149 -142874,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2,0,0.4047091,8718 -142880,O=C(Nc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1)c1ccco1,0,0.19223212,19124 -142882,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2CC1C,0,0.39773092,8950 -142888,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccs3)ccc21,0,0.23230608,16473 -142891,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1,0,0.17741801,20208 -142892,Cc1cc(NC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1,0,0.59144336,4159 -142899,Cc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.28129065,13677 -142901,O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15500905,21967 -142906,O=C1c2ccccc2CCC1C(O)c1ccccn1,0,0.2996618,12821 -142908,Cc1ccnc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.2579201,14907 -142916,CCOC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)OC)cc12,0,0.33495688,11281 -142925,CC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCC2)c1C,0,0.167379,21012 -142929,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCCC1,0,0.14474809,22785 -142932,COc1ccc(OC)c(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(O)c(OC)c2)c1,0,0.46774754,6923 -142946,CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c12,0,0.5444901,5143 -142955,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.14575781,22698 -142959,CC1CC(=O)N(CC(=O)NCc2ccco2)c2ccccc2S1,0,0.11726205,24871 -142964,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1,0,0.15107672,22260 -142977,Cc1c(NS(=O)(=O)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.10959237,25476 -142987,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,0,0.042208266,29031 -142994,O=C(NC(NC1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.08512706,27209 -142995,CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1,0,0.34792918,10767 -142997,CN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1,0,0.19841012,18697 -143005,CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C,0,0.28948188,13269 -143010,CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(C)N1OC(=O)c1ccco1,0,0.16159643,21460 -143012,CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.3618704,10232 -143015,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.111789174,25292 -143016,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,0,0.12223137,24504 -143019,O=C(NC1CCCC1)C1CC(=O)N(C2CCCCCCC2)C1,0,0.13476324,23572 -143020,O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2,0,0.3251924,11680 -143022,O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12,0,0.508204,5993 -143024,CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.19499974,18936 -143031,Cc1ocnc1C(=O)Nc1ccc(Cl)cc1,0,0.37677827,9698 -143034,Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCc5ccccc54)CC3)sc2n1,0,0.18153647,19921 -143038,C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1,0,0.5264756,5540 -143040,Cc1cccn2cc(CNC(=O)CC3CCCC3)nc12,0,0.13381265,23646 -143045,CC(=O)C1C(c2ccc3ncccc3c2)NC(=O)NC1(O)C(F)(F)F,0,0.13418777,23618 -143047,O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15817522,21711 -143053,O=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1,0,0.043879542,28992 -143060,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.106803626,25680 -143063,O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1,0,0.13551718,23506 -143079,Cc1cc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)no1,0,0.19793971,18736 -143085,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,0,0.12978084,23935 -143087,CCOC(=O)N1CCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1,0,0.059473056,28539 -143089,O=C(CSCc1cccs1)N1CCCC1,0,0.13751452,23349 -143091,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1=O,0,0.11206486,25274 -143095,Cc1noc(C)c1S(=O)(=O)NC1CCCc2ccccc21,0,0.25099647,15327 -143097,O=C(Nc1cccs1)NC1CCCC1,0,0.24216306,15851 -143099,CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3,0,0.23555984,16276 -143107,Cc1cccc(-n2nnc(C(=O)NCc3ccccn3)c2N)c1,0,0.22370556,17002 -143110,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4nc(C)cs4)ccc1c23,1,0.52521193,5571 -143114,Cc1ccc(OCCN2C(=O)CSC2=O)cc1,0,0.21041855,17847 -143115,CC1=C(C(=O)N2CCC3(CC2)OCCO3)C2(CCC(C)CC2)OC1=O,0,0.07109245,28027 -143118,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18142955,19930 -143122,COc1ccc(C(CCc2ccc(C)o2)NC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.730676,1757 -143124,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15744396,21775 -143125,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1ccco1,0,0.13304666,23695 -143132,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC(C)CC(C)C4)c3C2=O)CC1,0,0.07265636,27945 -143136,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.1885113,19415 -143137,CCOC(=O)N1CCN(C(=O)CCCN2C(=O)CSc3nc(C)cc(C)c32)CC1,0,0.12131764,24568 -143139,c1nc(N2CCCC2)c2[nH]cnc2n1,0,0.30017436,12796 -143141,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1,0,0.17605343,20312 -143152,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C2CCCC2)CC1,0,0.074763395,27831 -143153,CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)C1CCCCC1,0,0.17625111,20297 -143154,CCCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1,0,0.17183664,20649 -143155,CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1,1,0.33541462,11263 -143160,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(OC(C)=O)C1OC(C)=O,0,0.12435995,24328 -143165,O=C(NCc1cccnc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.095105655,26557 -143170,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(C)=O,0,0.15576611,21922 -143175,CC(C(=O)Nc1cccnc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.073369086,27914 -143190,O=C(NCCN1CCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.12243312,24494 -143199,COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1,0,0.111906216,25285 -143203,O=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2,0,0.32074666,11900 -143215,COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2,0,0.29251462,13135 -143217,O=C(CCNS(=O)(=O)c1cccs1)NCc1cccs1,0,0.15290275,22116 -143220,CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,0,0.31493372,12162 -143226,c1c2c(cc3sc(N4CCCCC4)nc13)OCCO2,0,0.47989276,6633 -143233,O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCCCCCC1,0,0.16276425,21376 -143239,O=C(NCc1ccco1)Nc1cccs1,0,0.24988389,15390 -143242,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.061495718,28460 -143245,Cc1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)no1,0,0.18483591,19685 -143249,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccco4)C3)sc2n1,0,0.15749243,21769 -143250,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21,0,0.23074844,16566 -143261,CCN1CCCC1CNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1,0,0.706714,2107 -143264,CCn1cc(CNC(=O)C2C3CCC(C3)C2C(=O)O)cn1,0,0.11804089,24792 -143266,O=C(CSc1nc2ccccc2[nH]1)NCCN1CCCCC1,0,0.11524359,25026 -143267,COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O,0,0.33494154,11282 -143271,Cc1nc(S(=O)(=O)N(C)Cc2ccccc2)c(C#N)c(C)c1Cl,0,0.54021394,5236 -143272,Cc1ccccc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.12625591,24185 -143273,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CC4)c(=O)c3c2)c1,0,0.16865925,20894 -143276,Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1,0,0.5614539,4763 -143277,Cc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2,0,0.21899562,17299 -143279,O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCCO2,0,0.4574114,7188 -143281,O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2SC1N1CCOCC1,0,0.29324836,13097 -143284,O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CCCC1,0,0.42710817,8026 -143289,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.15288047,22118 -143293,O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1,0,0.41056442,8515 -143300,O=C(NCC(c1cccnc1)N1CCOCC1)c1cccc(Cl)c1,0,0.10676865,25684 -143301,COC(=O)c1cn(NC(=O)C2COc3ccccc3O2)c(=O)c2ccccc12,0,0.20133762,18498 -143303,COc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21,1,0.39467826,9055 -143307,CCCS(=O)(=O)N1CCC(C(=O)NCCCN(C)Cc2ccccc2)CC1,0,0.1770435,20235 -143312,Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.26999298,14251 -143318,Cn1cccc1C1(C(F)(F)F)NCCNC1=O,0,0.15288031,22119 -143336,Nc1[nH]nc2nc(N3CCCC3)nc(-c3ccccc3)c12,0,0.7265621,1806 -143339,Cn1c(C(=O)NCC2CCCO2)cc2oc3ccccc3c21,0,0.33555967,11259 -143340,O=C(Cc1coc(-c2ccc(F)cc2)n1)Nc1ccccc1,0,0.4004563,8857 -143341,O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.27340436,14068 -143344,Cc1cc2c(cc(C(=O)NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)o1,1,0.599299,4008 -143345,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCOCC3)c21,0,0.21263787,17714 -143346,COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(C)CC3)n2)cc1,0,0.12280995,24468 -143348,Cc1ccc(NC(=O)NC(=O)N(c2ccccc2)S(C)(=O)=O)cc1,0,0.20257163,18417 -143350,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.5736143,4521 -143353,O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.11511926,25037 -143356,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCC1,0,0.122157976,24510 -143358,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.11758268,24839 -143359,CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F,0,0.1835331,19766 -143362,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCc2ccccc21,0,0.13264534,23721 -143363,Cc1nnc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.10587275,25743 -143373,CC(=O)N(CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O)Cc1ccccc1,0,0.15898247,21655 -143375,Cc1ccc(C)c(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1,0,0.28816637,13333 -143378,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.22172803,17123 -143389,O=C(NCc1nnc(SC/C=C/c2ccccc2)o1)c1ccco1,0,0.32680327,11614 -143391,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1,1,0.3291589,11512 -143394,N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12,0,0.76014984,1321 -143407,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.118849546,24727 -143408,Cn1c(=O)c2c(nc(N3CCCCC3)n2CCCNC2=NCCCC2)n(C)c1=O,0,0.25536272,15046 -143410,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,0,0.09512767,26555 -143425,Cc1cc2oc(=O)cc(C)c2c(=O)o1,0,0.3749583,9783 -143426,O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCOCC1,0,0.033925775,29154 -143431,CC1CCCCN1CCNc1nc(=S)[nH]c2ccccc12,0,0.2683913,14339 -143433,CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,0,0.20178075,18468 -143446,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1CCCO1,0,0.12549028,24242 -143452,CC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C,0,0.52111167,5655 -143457,O=C(NCCN1CCOCC1)c1csc2c1CCCCC2,0,0.22430724,16967 -143458,O=C(Nc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2,0,0.21425523,17608 -143461,O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,0,0.13903475,23239 -143465,OCC1N=C(c2ccccn2)OC1c1ccccc1,0,0.37956306,9592 -143466,O=C1C2CCCN2C(c2ccncc2)N1c1ccc(Cl)c(Cl)c1,0,0.3347646,11294 -143467,COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1,0,0.15516174,21962 -143470,O=C(NCc1ccccn1)/C(=N/O)c1ccccc1,0,0.15612747,21883 -143480,Cn1nc(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.08029947,27529 -143485,CC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1,0,0.14885326,22436 -143487,CCOC(=O)N1CCN(C(=O)CC(C(=O)N2CCc3ccccc32)n2ccnc2)CC1,0,0.076409265,27744 -143490,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCC3)cc2CC1C,0,0.2291106,16674 -143499,CCn1ncc(C2=NOC(C(=O)NCc3ccccc3)C2)c1C,1,0.37290922,9858 -143512,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCC2(CC1)OCCO2,0,0.16015881,21569 -143515,COc1ccc(CNc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc1,0,0.7171304,1957 -143532,CCN1C(=O)c2cccc3c(NC(=O)c4ccc5c(c4)OCCO5)ccc1c23,1,0.6228048,3546 -143536,CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.69835764,2240 -143542,Cn1c2ccccc2c2c(C(=O)NCC3CCCO3)cn(C3CCCC3)c(=O)c21,0,0.2076007,18067 -143545,O=C(c1cccs1)N1CCN=C1SCc1cccnc1,0,0.20298108,18388 -143549,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21,0,0.24462871,15696 -143553,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C,0,0.3942334,9068 -143566,CCOC(=O)N1CCC(NC(=O)c2cccnc2SC)CC1,0,0.1145061,25077 -143568,O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1,0,0.1400599,23161 -143575,COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)cc1,0,0.8353569,491 -143580,Cc1sc2ncn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.13197969,23767 -143585,O=C(NCc1cccs1)c1noc2c1CCCCC2,0,0.12773143,24084 -143596,O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15992661,21582 -143597,COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1,0,0.27495557,13991 -143600,O=C(NCc1ccco1)c1cc(-c2ccncc2)nc2ccccc12,0,0.48842508,6442 -143608,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1,0,0.21821745,17348 -143610,Cc1ccc(S(=O)(=O)NCCN=C(CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23851356,16082 -143611,O=C(Nc1ccc2c(c1)OCCO2)c1cnc2ccccn2c1=O,0,0.36996087,9956 -143617,Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,0,0.13731319,23376 -143620,CC12CN3CC(C)(CN(C1)C3c1ccncc1)C2=O,0,0.14546773,22721 -143622,c1cc2n(c1)-c1c(ccc3c1OCO3)CNC2c1ccc2c(c1)OCO2,0,0.73864794,1610 -143628,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,0,0.04829953,28891 -143630,O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1,0,0.07354415,27901 -143635,CCn1c(C(=O)N2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc2sccc21,0,0.10339474,25929 -143636,Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCCCCC3)ccc21,0,0.091864824,26768 -143641,CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)N2CC(C)CC(C)C2)c1=O,0,0.046382297,28935 -143642,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21,0,0.2852764,13472 -143646,CS(=O)(=O)N1CCCC(C(=O)NC2CCCCCCC2)C1,1,0.14316955,22918 -143649,O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.19496141,18941 -143650,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1,0,0.16612038,21113 -143656,CCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.31093675,12336 -143657,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCCCCC2)C1=O,0,0.07689113,27722 -143668,COC(=O)c1cc2ccsc2n1CC(=O)NCC1CCCO1,0,0.0907599,26842 -143671,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21,0,0.21743295,17399 -143672,CCOC(=O)c1ccc(COC(=O)c2nonc2N)cc1,0,0.2778095,13839 -143677,O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1,0,0.2386804,16075 -143684,Cc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.10528131,25789 -143687,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,0,0.07888151,27609 -143702,CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.14034294,23135 -143704,Cc1cc(NC(=O)c2noc3c2CCCC3)n(-c2ccccc2)n1,0,0.117103174,24889 -143706,Cc1cc(NC(=O)c2noc3c2CCCCC3)no1,0,0.15255366,22151 -143707,Cc1c(NC(=O)c2cc(-c3cccs3)on2)c(=O)n(-c2ccccc2)n1C,0,0.11410802,25112 -143708,CN1CCN(CCCNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.120005816,24643 -143710,O=C(CCn1c(=O)oc2ccccc21)NC1=NCCS1,0,0.09631054,26464 -143715,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC=C(c2ccccc2)CC1,0,0.19000056,19297 -143716,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1,0,0.039097734,29088 -143721,O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1,0,0.10825605,25580 -143724,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1OC,0,0.03512124,29142 -143730,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1CCCN1CCOCC1,0,0.14696763,22596 -143731,Cc1noc(C)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.17427023,20464 -143733,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1CCN1CCOCC1,0,0.12948826,23964 -143745,COc1ccc(CN2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.06821279,28159 -143759,O=C1NCCN1CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.10027193,26181 -143762,COC(=O)c1cc2c(cc1NC(=O)CSCCc1ccccn1)OCO2,0,0.12549333,24241 -143763,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.13516922,23542 -143768,COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2,0,0.27180788,14140 -143769,Cc1ccc2c(c1)N(CC(=O)NC1CCCc3ccccc31)C(=O)CO2,0,0.26901132,14304 -143774,FC(F)(F)c1cc(-c2cccs2)nc(NCc2ccco2)n1,0,0.6865611,2436 -143777,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.16082208,21524 -143781,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.14821766,22483 -143784,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1,0,0.11215267,25268 -143788,CC(=O)C1C(=O)C=C(c2ccco2)CC1c1ccccc1,0,0.37475535,9789 -143791,O=C1OC(NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl,0,0.10715535,25653 -143793,CC(=O)Nc1sc2c(c1C(c1cccs1)N1CCOCC1)CCCC2,0,0.50435644,6080 -143794,Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1,0,0.5452509,5125 -143797,CCOC(=O)c1c(C)c(C(=O)NCCCN2CCCC2=O)c(C)n1CC,0,0.189993,19298 -143798,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCC3)CC2)cc1,0,0.18911889,19363 -143804,CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.646008,3097 -143806,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC,0,0.06464329,28330 -143809,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1,0,0.100300975,26178 -143815,Cc1nonc1NC(=O)Nc1cccnc1,0,0.24417487,15718 -143816,FC(F)(F)c1cc(-c2ccco2)nc(-n2cnc3ccccc32)n1,0,0.7672504,1240 -143820,O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)OC2C3C=CC(C3)C12,0,0.31972063,11942 -143822,O=C(NCc1ccco1)c1noc2c1CCCCC2,0,0.12019022,24631 -143823,COC(=NC1CCCC1)C(O)c1c[nH]c2ccccc12,0,0.20159,18479 -143827,Cc1ccc2c(c1)N(CCC(=O)NCC1COc3ccccc3O1)C(=O)CO2,0,0.24155751,15894 -143829,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)CCC2,0,0.24579461,15624 -143831,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccnc1,0,0.11785964,24810 -143838,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)O1,0,0.6923357,2326 -143843,O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21,0,0.14601217,22676 -143846,C1=C(c2cccc3ccccc23)N2CCN=C2S1,0,0.46694756,6936 -143848,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccnc1,0,0.14388669,22851 -143851,O=C(NCC1CCCO1)C1CCC(=O)N1CCc1ccccc1,0,0.1327469,23713 -143855,CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1,0,0.07191892,27977 -143856,c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1,0,0.51035565,5933 -143857,Cc1ccc(-c2cn3c(=S)[nH]nc3s2)cc1,0,0.24825542,15474 -143858,CCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2sccc21,1,0.22281718,17054 -143863,O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,0,0.33850333,11145 -143865,O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15685709,21821 -143866,COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1,0,0.4257186,8060 -143869,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1,0,0.2808998,13691 -143877,O=C(NCCCn1ccnc1)c1noc2c1CCCC2,0,0.14279455,22957 -143884,COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cccs1)N(C)C2=O,0,0.16929908,20847 -143887,COc1ccc(N(C(=O)C2CCCCC2)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.17668968,20260 -143888,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1,0,0.15240182,22166 -143894,O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1,0,0.24404418,15726 -143897,O=C(CCc1ccccc1)Nc1ncn[nH]1,0,0.19837913,18699 -143900,O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.2666595,14445 -143901,C=C1N(CCCCCC(=O)O)C(=O)OC12CCCCC2,0,0.13374278,23651 -143904,COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1,0,0.27242965,14113 -143908,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccn2)CC1,0,0.13812952,23310 -143909,O=C(NCC(c1cccnc1)N1CCOCC1)c1ccco1,0,0.15008248,22327 -143914,CCOC(=O)N1CCN(C(=O)CCSCCc2ccncc2)CC1,0,0.11525663,25025 -143915,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCC2)C1,0,0.10287886,25961 -143919,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1,0,0.28143921,13671 -143937,Cn1c(=O)cc(OCC(=O)NCc2ccccn2)c2ccccc21,0,0.21733123,17403 -143943,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.24171013,15878 -143944,O=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2ccccc2)c1,0,0.146299,22652 -143945,CCOC(=O)CN1C(=O)SC(CC(=O)Nc2nccs2)C1=O,0,0.11235015,25246 -143951,O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1,1,0.579068,4404 -143956,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)s2)CC1,0,0.24507123,15670 -143958,CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21,0,0.47631446,6714 -143959,CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1,0,0.32405612,11736 -143962,COC(=O)C(Cc1cncn1COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.17920867,20079 -143965,O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1,0,0.533422,5388 -143966,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21,0,0.6176596,3646 -143967,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.20535226,18237 -143970,COc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.2249496,16938 -143975,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12,0,0.08683157,27106 -143982,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,0,0.1656425,21148 -143989,Cc1sc2ncn(CC(=O)NCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.1335924,23661 -143991,CC1CCCCC1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.14082055,23101 -143993,c1ccc(N(c2ccccc2)c2nc(N3CCCC3)nc(-n3ccnc3)n2)cc1,1,0.7403078,1591 -143996,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1,0,0.14997348,22334 -144004,CC(=O)Nc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.21701053,17431 -144005,CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1,0,0.81287843,716 -144008,CN1C(=O)CC(N2CCN(C(=O)CN3CCCC3)CC2)C1=O,0,0.08008332,27545 -144009,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCC1CCCO1,0,0.06124196,28474 -144013,O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccn1,0,0.06543929,28299 -144018,CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.03272132,29171 -144028,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.088627964,26990 -144029,Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1,0,0.64002156,3204 -144051,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCOCC3)cc2s1,0,0.03451994,29150 -144052,CCN1CCCC1CNC(=O)c1csc2c1CCCC2,0,0.23943552,16027 -144056,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.066735856,28234 -144061,CC(=O)Nc1nonc1NC(=O)CSc1ncn[nH]1,0,0.13238582,23743 -144064,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1,0,0.1999554,18605 -144065,O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1,0,0.09589601,26492 -144067,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c2cccnc12,0,0.5337451,5383 -144084,Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)no1,0,0.11177207,25295 -144087,CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2,1,0.8016291,831 -144098,Cc1cc(C)n2nc(CC(=O)NC3CCCC(C)C3C)nc2n1,0,0.07088209,28036 -144101,Cc1c(C(=O)N2CCOCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.06538904,28301 -144107,COc1ccc(C(C(C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1,0,0.14982958,22345 -144109,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1,0,0.16747501,20999 -144113,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2cccnc12,0,0.4790902,6648 -144114,COC(=O)c1sc2cnccc2c1N,0,0.36374548,10159 -144116,Cc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)o1,1,0.5722037,4554 -144118,CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O,0,0.26174355,14707 -144119,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1,0,0.11687146,24909 -144120,CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)C1c1ccccc1F,0,0.6634335,2823 -144131,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.09108109,26814 -144135,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.5013395,6157 -144140,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc2c(c1)OCO2,0,0.06808529,28170 -144142,CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,0,0.1056292,25767 -144148,CC1(C)NC(C)(C)C(O)(C(N)=O)C1=O,0,0.15089087,22272 -144151,COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12,0,0.27290085,14090 -144152,O=C(NCC1COc2ccccc2O1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.16178213,21450 -144153,O=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1,0,0.1343968,23607 -144154,COc1ccc(CNC(=O)c2cccc(N3CCCC3=O)c2)cc1,0,0.17699288,20240 -144159,O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCOCC1,0,0.07045286,28052 -144160,O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1,0,0.101619326,26073 -144162,O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2,0,0.34039763,11062 -144165,Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2,0,0.5157489,5798 -144166,Cc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1,0,0.68812084,2402 -144168,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2cccs2)C3C1=O,0,0.13173157,23792 -144172,Cc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)n1,0,0.3589794,10359 -144175,O=C(NCc1cccnc1)C1CC(=O)N(C2CCCCC2)C1,0,0.11357011,25157 -144177,Cc1cc(=O)oc(C)c1C(=O)NCCCN1C(C)CCCC1C,0,0.15524448,21957 -144179,CC(C)(C)OC(=O)N1CCNc2ccccc2C1,0,0.07899911,27599 -144182,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2,0,0.32352456,11757 -144183,COc1ccc(CCNC(=O)c2ccn[nH]2)cc1OC,0,0.17480607,20408 -144187,Cc1c(NC(=O)c2cc(-c3ccco3)on2)c(=O)n(-c2ccccc2)n1C,0,0.1280701,24064 -144188,CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1,0,0.10698173,25668 -144189,O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.117563695,24842 -144193,CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,0,0.076360404,27751 -144207,Cn1cnc(S(=O)(=O)NCc2cccs2)c1,0,0.14444001,22802 -144209,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2,0,0.076484606,27740 -144210,O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1,0,0.18877184,19387 -144216,O=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.120713055,24603 -144220,Cn1c(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc2sccc21,0,0.13993083,23170 -144224,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1Cc1ccccc1,0,0.20533937,18238 -144232,Cc1ccc(CN2C(=O)CCC2C(=O)NC2CC2)cc1,0,0.14877628,22448 -144240,CCn1c(=O)cc(OCC(=O)N2CCCCCC2)c2ccccc21,0,0.10551668,25777 -144250,O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1ccccn1)C2,0,0.26183558,14701 -144257,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O,0,0.21361771,17648 -144258,FC(F)(F)c1cc(-c2ccco2)nc(-n2nc(C(F)(F)F)cc2C2CC2)n1,0,0.5578883,4864 -144261,CC(NC(=O)c1cccnc1)C(=O)N1CCCCC1,0,0.078732364,27619 -144263,COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.09437148,26602 -144265,CCn1cc(C(=O)NCC2CCCO2)c2cc(OC)c(OC)cc2c1=O,0,0.21843143,17331 -144269,COc1ccc(CN2CC(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)CC2=O)cc1,0,0.20706232,18104 -144273,O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1,0,0.10196918,26045 -144277,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc2C1,0,0.1707981,20732 -144281,COc1ccc(/C=N\n2nnc3ccccc32)cc1,0,0.2892455,13280 -144284,Cc1cc(NC(=O)CSc2nnc(COc3ccccc3)o2)no1,0,0.068833195,28131 -144291,O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2ccco2)O1,0,0.22809531,16739 -144294,CC(=O)NCC(=O)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.08138957,27446 -144303,Cc1cc(NC(=O)c2cc(-c3ccco3)on2)no1,0,0.3464832,10826 -144304,Cn1c(C(=O)NCCN2CCOCC2)cc2sccc21,0,0.2095322,17918 -144305,O=C(c1cc2ccccc2o1)N1CCN=C1SCc1cccnc1,0,0.2828464,13584 -144307,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.088161975,27011 -144309,Cc1nonc1NC(=O)N1CCCC1,0,0.10686735,25677 -144310,Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C,0,0.13478601,23569 -144315,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.4800349,6629 -144318,O=C(C1CCCN(Cc2cccnc2)C1)N1CCCCC1,0,0.12396986,24372 -144321,CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCC3(CC2)OCCO3)cc1,0,0.36936894,9983 -144323,Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,0,0.10274682,25973 -144324,CC1CN(C(=O)c2scc3c2OCCO3)CC(C)O1,0,0.102440625,26003 -144325,COCCN1Cc2cccc(C(=O)NC3CCCCCC3)c2C1=O,0,0.09362306,26658 -144326,O=C(CC1NC(=O)NC1=O)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.09039628,26862 -144328,COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.22544698,16907 -144333,CN1c2ccccc2C(C)(C)C12CCCC(=O)N2,0,0.18234369,19854 -144334,O=C(c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1)N1CCCC1,0,0.08213901,27396 -144336,CCOC(=O)C1C2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12,0,0.1660553,21119 -144338,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1,0,0.042889956,29015 -144340,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)o1,0,0.3349722,11280 -144352,O=S(=O)(c1ccc(C2=CSC3=NCCN23)cc1)N1CCOCC1,0,0.2942066,13046 -144354,COC(=O)N(c1ccc(OC)cc1)P1(=S)OCCC(C)O1,0,0.20291483,18393 -144355,Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12,0,0.38306925,9465 -144362,CC1CCCCN1CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.1563522,21863 -144367,CC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.15024285,22309 -144368,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1,0,0.5767456,4450 -144370,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCc2ccccc2C1,0,0.043845784,28994 -144373,Cc1ccc(C2C(C#N)=C(N)Oc3nc(-c4ccccc4)[nH]c32)o1,0,0.80750316,762 -144376,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc1,0,0.14256732,22974 -144379,O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1,0,0.839223,466 -144385,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.13971442,23187 -144390,Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1,1,0.83084637,541 -144397,c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCCO5)CC2)cc1,0,0.6646156,2793 -144403,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(OC)c(OC)c2)Nc2nnnn21,0,0.31678778,12077 -144405,c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.18124957,19941 -144406,O=C(CCn1c(=O)sc2ccccc21)Nc1cccnc1,0,0.21683462,17441 -144410,CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.1417037,23043 -144411,c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(-n3ccnc3)n2)cc1,1,0.61908156,3613 -144412,Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21,1,0.6093172,3799 -144413,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NC1CCCC1,0,0.063146085,28391 -144422,COc1ccc(N2CCN(C(=O)CN=C3NS(=O)(=O)C(c4ccc(C)cc4)=C3C)CC2)cc1,0,0.32175946,11844 -144423,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)N1CCCCCC1,0,0.105658256,25764 -144427,COc1ccc(CCC(=O)NCc2cn3ccsc3n2)cc1,0,0.12466358,24311 -144445,CCN1CCCC1CNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.14585152,22688 -144450,O=C(c1cc(-c2cccs2)on1)N1CCOCC1,0,0.05916183,28552 -144451,CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.13778311,23336 -144454,COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1,0,0.70512307,2142 -144462,COc1ccccc1OCc1ccc(C(=O)N2CCN3CCCC3C2)cc1,0,0.18853651,19411 -144464,COc1ccc(-n2nnc3c(SCc4ccccc4)ncnc32)cc1,0,0.525642,5558 -144465,O=C(O)C1CCCCC1C(=O)NCCCN1CCOCC1,0,0.11573122,24992 -144466,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.19011456,19292 -144467,CCOC(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.048259992,28894 -144468,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(C)CC4)C3)sc2n1,0,0.102723196,25976 -144469,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC,0,0.25450084,15101 -144483,CN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21,0,0.14944299,22384 -144484,O=C(NC1CCCC1)c1cc(-c2cccs2)on1,0,0.20573485,18204 -144487,O=C(NCCCN1CCCC1=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.11614131,24959 -144488,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC,0,0.0435009,28998 -144489,O=C(CCc1nc(-c2ccccc2F)no1)N1CCC2(CC1)OCCO2,0,0.07374581,27886 -144490,Cc1noc(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2)CC1,0,0.14340192,22901 -144491,COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1,0,0.41137365,8497 -144492,O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1,0,0.33543265,11262 -144498,CC(CCc1ccco1)NC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.2582103,14889 -144503,CC(C)N1C(=O)CCC1C(=O)N1CCCc2ccccc21,0,0.18665606,19543 -144505,COc1ccc(N(C(=O)COc2ccccc2)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.20917182,17944 -144509,O=C(CSc1nc2cc3c(cc2c(=O)n1CCC1=CCCCC1)OCO3)NCc1ccco1,0,0.32400936,11738 -144514,CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1,0,0.043103598,29013 -144517,c1ccc(C2COC(c3cccs3)=N2)cc1,0,0.2847931,13491 -144529,CC(C(=O)N1CCCc2c1c(=O)oc1ccc(O)cc21)N1CCc2ccccc2C1,0,0.52372956,5600 -144533,O=C(COc1nsnc1N1CCOCC1)N1CCOCC1,0,0.046934377,28919 -144544,CCc1nnc(NC=C2C(=O)OC(C)(C)OC2=O)s1,0,0.42428023,8096 -144546,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1,0,0.122157976,24511 -144547,CCOC(=O)CNC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.17649627,20275 -144549,O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCC2(CC1)OCCO2,0,0.24469562,15693 -144551,Nc1nonc1-c1noc(CCCOc2ccc(Cl)cc2Cl)n1,0,0.58299565,4337 -144556,O=C(C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CCC2(CC1)OCCO2,0,0.12638287,24176 -144557,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc12,0,0.11907215,24715 -144561,O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCC1,0,0.21690854,17436 -144572,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.22562511,16895 -144574,O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)Nc1nccs1,0,0.14647692,22632 -144576,Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1,0,0.12478215,24296 -144581,CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O,0,0.15284628,22124 -144588,Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12,0,0.4401069,7641 -144595,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1,0,0.16428187,21268 -144599,CC1(C)OC(=O)N(c2cccnc2)C1(C)O,0,0.28886232,13300 -144603,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.2536948,15146 -144605,Cc1nnc(Sc2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1,0,0.45454612,7255 -144612,CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC,0,0.14711112,22588 -144614,COc1ccccc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21,0,0.21721734,17413 -144617,CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O,0,0.22415389,16976 -144622,CCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.1398616,23176 -144625,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.5531321,4950 -144627,O=C(NC(O)C(=O)c1cccs1)c1cccnc1,0,0.17264985,20600 -144631,O=C(Nn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1,0,0.1823698,19851 -144634,O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3,0,0.3600857,10307 -144635,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc4c(c3)OCO4)nnc12,0,0.17717543,20225 -144636,O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCCCCC1,0,0.0989721,26269 -144638,Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccccc1,0,0.13457821,23588 -144639,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1CCc1ccccc1,0,0.14375015,22866 -144640,CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11347564,25167 -144642,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C2CC2)C4C(=O)NC2CCCCC2C)c1,0,0.13743608,23361 -144644,CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1,0,0.13573782,23486 -144647,Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1,0,0.09849989,26305 -144650,CCOc1ccccc1C(=O)n1nc2nc(C)cc(C)c2c1N,0,0.57986915,4391 -144654,O=C(CCn1c(=O)c2ccccc2n(Cc2cccnc2)c1=O)NCc1ccc2c(c1)OCO2,0,0.24498552,15678 -144656,O=C(OCCn1cncn1)c1cc2ccccc2oc1=O,0,0.20687976,18124 -144659,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC2CCCCC2)CC1,0,0.10564407,25766 -144662,CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1,0,0.13909239,23233 -144664,CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21,0,0.09413563,26627 -144666,CC1CCCC(C(=O)OCc2ccccc2)N1,0,0.1573934,21782 -144685,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCC2,0,0.60844254,3813 -144688,CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NC3CC3)cc21,0,0.34485757,10881 -144690,O=C(c1cc(-c2ccco2)on1)N1CCCc2ccccc21,0,0.44514775,7515 -144692,O=C(CCN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccccn2)CC1,0,0.0678739,28182 -144695,O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2580918,14895 -144697,O=C(NCc1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.27395254,14037 -144698,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O,0,0.25461522,15093 -144699,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12,0,0.12908295,23996 -144700,Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1,0,0.5255087,5561 -144701,O=C(NCc1cccs1)Nc1cccs1,0,0.2651594,14521 -144704,CN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)CC1,0,0.26475912,14535 -144709,O=c1cc(N2CCOCC2)[nH]c(=O)n1C1CCCCC1,0,0.11851094,24758 -144710,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(N4CCCCC4)CC3)cc2s1,0,0.038584135,29094 -144711,COc1ccc(C(CC(=O)Nc2nccs2)n2cccc2)cc1,0,0.16375619,21313 -144719,Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.7610272,1306 -144720,O=C(NCc1cccs1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.15758374,21763 -144722,O=C(CCn1cccc1)N1CCc2ccccc21,0,0.19804016,18732 -144727,O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.45725384,7195 -144728,O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.17783041,20184 -144731,Cc1cc(C)n2nc(CC(=O)NC3CCCCCC3)nc2n1,0,0.085529625,27187 -144732,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CCCc2ccccc21,0,0.103402235,25928 -144737,Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1,0,0.098399885,26311 -144739,O=C(CC1CCS(=O)(=O)C1)NC1CCCCC1,0,0.10962018,25474 -144745,CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1,0,0.5016588,6149 -144750,O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.060104925,28516 -144752,O=C(CC1CCCCC1)OCn1nnc2ccccc2c1=O,0,0.14059104,23116 -144755,O=C(c1scc2c1CCCC2)N1CCOCC1,0,0.0579442,28594 -144758,COc1ccc(C(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)cc1,0,0.26642713,14462 -144759,O=C(NCc1ccco1)c1cccn2c(=O)c3sccc3nc12,0,0.39631233,8993 -144761,O=C(c1cnc2ccccn2c1=O)N1CCCc2ccccc21,0,0.324269,11729 -144766,O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1,0,0.14283712,22953 -144767,CCOC(=O)N1CCN(C(=O)c2csc3c2CCCCC3)CC1,0,0.13884377,23254 -144768,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.21182999,17769 -144786,COc1ccc(S(=O)(=O)NCCCCCC(=O)NCCCN2CCOCC2)cc1,0,0.14898217,22425 -144788,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1N1CCCC1=O,0,0.1159986,24975 -144790,Cc1cc(=O)oc(C)c1C(=O)NCC1COc2ccccc2O1,0,0.32274413,11804 -144794,O=C(NCC(c1cccnc1)N1CCOCC1)c1cccs1,0,0.17283545,20582 -144796,COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2,0,0.2600888,14795 -144799,O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccncc1,0,0.09114605,26810 -144800,COc1ccc(S(=O)(=O)CCC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,0,0.1855219,19631 -144801,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1,0,0.14414601,22825 -144805,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.08783845,27034 -144806,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCc2ccccc2C1,0,0.14647336,22633 -144807,O=C(NCCCN1CCOCC1)c1cc(-c2cccs2)on1,0,0.19390671,19009 -144811,c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,0,0.36174202,10238 -144812,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10979781,25452 -144815,C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21,0,0.09879426,26286 -144817,Cc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)oc3nc2c1,0,0.8409554,455 -144819,O=C(NCCC1=CCCCC1)C1CCCN(c2nc3ccccc3o2)C1,0,0.21422347,17611 -144825,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21,0,0.23579831,16268 -144832,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1cccnc1,0,0.27772984,13846 -144834,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2n1,0,0.14736752,22555 -144836,Cc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.39838484,8928 -144838,C[N+](C)(C)C/C=C1/COCO1,0,0.22226381,17084 -144841,COC(=O)c1cnn2c3c(c(C)nc12)CCCC3,0,0.24593094,15609 -144842,O=S(=O)(Cc1ccccc1)/C1=C(\N2CCOCC2)CCCCCC1,0,0.29553428,12995 -144849,Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1,0,0.7684831,1223 -144851,CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2sc(Cl)cc21,0,0.32913324,11513 -144855,COc1cc(C(=O)NCCC(=O)NCCN2CCCCCC2)cc(OC)c1OC,0,0.057034638,28625 -144857,Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.09822062,26326 -144861,c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2,0,0.3687088,10007 -144862,O=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.33522603,11270 -144870,COc1ccc(CN2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.11661703,24926 -144871,CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1,0,0.15332688,22077 -144883,O=C(CCn1c(=O)oc2ccccc21)Nc1ccon1,0,0.12038815,24623 -144886,O=C1C=C(OCc2ccccc2)CN1,0,0.2170263,17429 -144890,CCN(CCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccccc1,0,0.09152571,26789 -144897,O=C(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)nc1)N1CCN(c2ccccc2F)CC1,0,0.2994003,12826 -144899,O=C(C1CC2CCC1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08978835,26907 -144900,COCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.10891787,25542 -144903,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.22828434,16730 -144904,S=C1SCN(Cc2ccccn2)CN1Cc1ccco1,1,0.22724625,16806 -144909,COc1cc2c(cc1OC)C(C)N(C(=O)CCN1C(=O)C3C4C=CC(C4)C3C1=O)CC2,0,0.13080853,23852 -144915,O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.5055264,6059 -144922,CCN1CCCC1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.14141235,23060 -144924,O=C(C1CCCN(Cc2ccc3c(c2)OCO3)C1)N1CCCC1,0,0.08415724,27272 -144927,O=C(Nn1cnnc1)c1ccncc1,0,0.12842003,24045 -144929,N=c1nc(-c2ccccc2)ccn1O,0,0.2876325,13361 -144930,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1,0,0.12811732,24062 -144932,O=C(NCc1ccco1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13459757,23585 -144935,O=C1OCCN1CCN(CN1C(=O)CCC1=O)CN1C(=O)CCC1=O,0,0.12363869,24399 -144936,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1cccs1,0,0.3533791,10559 -144940,O=C(CCn1c(=O)sc2ccccc21)Nc1nccs1,0,0.24200183,15861 -144945,COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1,0,0.79349154,929 -144947,CC1CCCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,0,0.08827908,27008 -144949,Cc1ccc(OCCN2C(=O)OC(C)(C)C2(C)O)cc1,0,0.3476441,10777 -144953,CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1,0,0.059521724,28538 -144955,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCC2(CC1)OCCO2,0,0.078216396,27647 -144957,CC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1,0,0.07142518,28009 -144962,Oc1ccccc1Oc1ncc(Br)c(N2CCOCC2)n1,0,0.37641072,9712 -144968,O=C(c1cnc2n(c1=O)CCS2)N1CCCc2ccccc21,0,0.2700893,14244 -144972,O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,0,0.4389155,7669 -144976,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O,0,0.29609984,12971 -144977,Cc1c(C(=O)NCc2cccs2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.2829523,13577 -144979,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2,0,0.09809983,26341 -144983,CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1,0,0.18890184,19376 -144987,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccn1,0,0.13421291,23616 -144993,O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1,0,0.21161905,17779 -144994,CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.27673876,13902 -144997,CCOC(=O)C1=C(O)C(Nc2nccs2)(C(F)(F)F)N=C1C,0,0.33327594,11343 -144999,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2ccccc2C1,0,0.06989379,28079 -145003,CC(=O)C1C(c2cccc(Oc3ccccc3)c2)NC(=O)NC1(O)C(F)(F)F,0,0.15382347,22042 -145006,CCCN1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.11780837,24816 -145017,Cc1ccc(C(=O)NCCNC(=O)CN2CCOCC2)cc1,0,0.07438739,27852 -145019,Cc1ccc(CCNC(=O)Cn2cccc2)cc1,0,0.09530328,26540 -145020,COc1ccc2cc(CCNC(=O)C3CC3)c(=O)[nH]c2c1,0,0.1981674,18717 -145021,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.09107775,26815 -145028,CC1CCC(C(=O)NC(C(=O)NCCCN2CCOCC2)C(C)C)CC1,0,0.09853935,26303 -145029,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1,0,0.043858044,28993 -145030,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,1,0.27975821,13740 -145035,COC(=O)c1cc(=O)n(Cc2cccs2)c(=NCc2cccs2)s1,0,0.2871524,13380 -145043,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.06712496,28221 -145044,O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1,0,0.09323118,26685 -145045,O=C(CNC(=O)c1cc2ccccc2o1)NCc1cccs1,0,0.20219047,18440 -145046,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1,0,0.14281514,22955 -145049,Cc1ccc(C2=NCCNC2=O)c(C)c1,0,0.35907498,10355 -145050,O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C2CCCCC2)CC1,0,0.090962775,26823 -145051,O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.69859624,2235 -145063,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,0,0.2545263,15100 -145064,COc1ccc(CCNC(=O)c2cc(-c3cccs3)on2)cc1OC,0,0.19210675,19133 -145070,Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1,0,0.3347971,11291 -145076,COc1ccccc1OCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.26330048,14622 -145077,CCn1c(=O)cc(OCC(=O)NCc2ccco2)c2ccccc21,0,0.5136814,5860 -145078,CCN(CCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1,0,0.13021816,23898 -145080,CCOC(=O)c1cnn(CCOC(=O)Cc2cccs2)c1NC(=O)Cc1cccs1,0,0.17495501,20394 -145082,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCCc1ccccc1,0,0.1485737,22463 -145083,Cn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(=O)n(C)c3ccccc3c21,0,0.15670004,21836 -145095,O=C(NCc1ccccn1)c1ccc(/C=N/O)nc1,0,0.19796555,18735 -145096,O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21,0,0.3398018,11088 -145100,O=C(NCc1cccs1)c1csc2c1CCCCC2,0,0.26298702,14635 -145103,N#CC1=C(NCCc2ccccc2)C(=O)NCCC1,0,0.19611579,18856 -145112,NC(=O)c1nsnc1-c1ccccc1O,0,0.33150572,11409 -145114,CCOc1ccc(CCNC(=O)Cc2nn[nH]n2)cc1OCC,0,0.0683756,28150 -145123,O=C(CNC(=O)c1ccco1)OCN1C(=O)c2ccccc2C1=O,0,0.21453753,17587 -145124,O=C(Nc1nnc(/N=C/c2ccco2)s1)c1ccc(F)cc1,0,0.30865103,12416 -145126,O=C1Nc2cc(C(=O)N3CCOCC3)ccc2SC1N1CCOCC1,0,0.061440535,28464 -145131,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1,0,0.33740848,11184 -145132,CCOC(=O)N1CCC(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1,0,0.2019461,18456 -145135,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1,0,0.76698184,1243 -145138,CCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1,0,0.11317228,25190 -145141,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1,0,0.08507234,27214 -145142,Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2,0,0.09481244,26571 -145150,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCC3C)c(=O)c2c1,0,0.15362236,22052 -145151,CN1CCN(CC(O)COc2ccc(OCC(O)CN3CCN(C)CC3)cc2)CC1,0,0.1909169,19230 -145154,CCOC(=O)C1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.05178437,28809 -145157,CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1,0,0.059271667,28549 -145159,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCC1CCCO1,0,0.17458609,20432 -145162,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.16424379,21272 -145164,c1n[nH]c(SCCCCSc2ncn[nH]2)n1,0,0.22733286,16798 -145166,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11323528,25187 -145167,Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1,0,0.4309072,7903 -145173,O=c1[nH]n(-c2cccc3cccnc23)c(=O)c2ccccc12,0,0.49971265,6199 -145176,c1ccc(CC2CNc3ccccc3CN2)cc1,0,0.25534943,15047 -145181,Cc1ccnc(N2C(=O)OC(C)(C)C2(C)O)c1,0,0.3239003,11741 -145184,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1,0,0.13871613,23260 -145195,CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1,0,0.15005843,22329 -145197,CCc1nnc(SCC(=O)N2CCCc3ccccc32)nc1CC,0,0.13807996,23316 -145199,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c1CC,0,0.1846989,19697 -145200,O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccn3)cc2s1,0,0.25613907,15019 -145209,CCOC(=O)N1CCC(NC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.124137364,24355 -145212,COc1ccc(OC)c(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.095024966,26561 -145214,CC(N)Cc1c[nH]c2cc3c(cc12)OCCO3,0,0.38996997,9225 -145218,CCN1CCCC1CNC(=O)CSCc1nc(-c2ccccc2C)oc1C,0,0.13772984,23339 -145221,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C)c1,0,0.19590087,18870 -145222,CCCCN1C(=O)CN(CCc2ccccc2)C(=O)C1c1ccc(OC)cc1,0,0.17421262,20468 -145223,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccn4)CC3)cn(C3CCCC3)c(=O)c21,0,0.24862865,15455 -145224,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1scc2c1OCCO2,0,0.35375845,10551 -145227,Oc1ccc(CN2CCCc3ccccc32)c2cccnc12,0,0.69154245,2335 -145229,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCN3CCCCCC3)cc2s1,0,0.03553112,29136 -145235,Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1,0,0.38239697,9487 -145241,O=C(O)CCN1C(=O)CC2(CCCCC2)C1=O,0,0.09901446,26265 -145251,O=C1C=C(NCCN2CCOCC2)CC(c2ccccc2)C1,0,0.23209773,16483 -145255,N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S,0,0.34808895,10760 -145268,O=C(NCc1ccncc1)c1cccc(Cn2cc(Br)cn2)c1,0,0.1180627,24790 -145271,O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1,0,0.23142175,16522 -145274,O=C(Cc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.3587556,10367 -145275,O=C1CC(CCC(=O)NC2CC2)c2ccccc2N1,0,0.1575533,21766 -145276,Cc1nonc1NC(=O)OC1CCCCC1,0,0.20999272,17878 -145277,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCC2)n(C)c1=O,0,0.21634278,17472 -145284,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCCc2ccccc21,0,0.18873157,19393 -145287,Nc1nnc(N2CCCCCC2)s1,0,0.20249675,18422 -145292,O=C(c1cc2ccccc2c(=O)o1)N1CCc2ccccc2C1,0,0.43882543,7673 -145293,O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.40938267,8552 -145298,COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1,0,0.7367021,1647 -145299,O=C(Nc1ccccc1)N1CCCC2CCCCC21,0,0.19829829,18704 -145307,O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1,0,0.31401616,12198 -145323,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCCO2,0,0.107023194,25664 -145326,Cc1cccc(-c2nsc(SCC(=O)Nc3nccs3)n2)c1,0,0.33321157,11346 -145337,CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.22054158,17192 -145339,O=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2,0,0.18784285,19454 -145340,O=C(NCCOC(=O)C1COc2ccccc2O1)c1cccnc1,0,0.11268248,25223 -145347,CC1OC(NCCc2ccccc2)C(O)C(O)C1O,0,0.29936212,12827 -145350,COc1ccc(C(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.06430647,28343 -145352,O=C(CN1CCOCC1)NCC12CC3CC(CC(C3)C1)C2,0,0.1734719,20527 -145353,O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1,0,0.13503039,23550 -145356,Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F,0,0.35849482,10375 -145357,O=C1CSC(c2ccccc2)N1CC12CC3CC(CC(O)(C3)C1)C2,0,0.24262296,15819 -145358,O=C(C1CC1c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.3136718,12211 -145360,Cc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cl,0,0.3129835,12242 -145363,CCOC(=O)N1CCC(NC(=O)CCC(=O)c2ccccc2)CC1,0,0.08355813,27314 -145365,COc1ccc(-c2noc(CCC(=O)NCCN(C)Cc3ccccc3)n2)cc1,0,0.08475329,27237 -145367,CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3[nH]ncc3c2=O)cc1,0,0.29346973,13089 -145373,COc1cc(C(=O)NCCC(=O)NC2CCCCCCC2)cc(OC)c1OC,0,0.06893201,28128 -145375,CCN1CCCC1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.20982994,17891 -145376,O=C(NCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.4273743,8016 -145377,CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1,0,0.3752252,9770 -145378,COc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC,0,0.4806629,6618 -145382,O=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2C1CCCCC1,0,0.12249997,24492 -145384,O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,0,0.16821957,20922 -145386,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21,0,0.35591537,10482 -145389,Cc1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)no1,0,0.07907441,27594 -145393,Cc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12,0,0.53797466,5292 -145403,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1,0,0.14294203,22944 -145408,O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1,0,0.10529368,25788 -145409,O=C(CSc1nnc(Cc2ccccc2)o1)N1CCc2ccccc21,0,0.14892611,22432 -145413,O=C(CC1Nc2ccccc2NC1=O)NCC1COc2ccccc2O1,0,0.24233684,15837 -145416,C/C(=N\O)C1/C(=N/O)CC2C1C2(C)C,0,0.26257238,14658 -145417,Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1,0,0.075250566,27807 -145420,CCOc1ccc(Cc2nc(-c3nonc3N)no2)cc1OCC,0,0.5294529,5467 -145422,Cc1noc(C)c1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.3910041,9185 -145423,O=C(CC1CCCCC1)NCc1cn2ccsc2n1,0,0.11589674,24984 -145424,Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1,0,0.6685885,2721 -145425,O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O,0,0.11445152,25083 -145429,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16565986,21145 -145430,O=C(NC1CC1)C1CC(=O)N(C2CCCCC2)C1,0,0.1250339,24277 -145439,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(Cc2ccccc2)CC1,0,0.112466596,25237 -145448,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)nc(C)n1,0,0.34356543,10933 -145452,CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1,0,0.22414455,16977 -145453,O=C1CC(=O)CC(c2ccco2)C1,0,0.24735385,15529 -145459,CCOC(=O)C(C(=O)OCC)C(CC(=O)C1CC1)c1ccccc1,0,0.21665192,17451 -145460,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1,0,0.13972925,23184 -145467,O=C(NCCCN1CCCC1=O)c1cccc(N2CCCC2=O)c1,0,0.089232065,26950 -145472,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1,0,0.123820014,24386 -145473,O=C(NCc1ccco1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18156871,19918 -145476,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1,0,0.5195142,5698 -145479,COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)cc1,0,0.44938207,7388 -145482,CC(NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.19255748,19105 -145483,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC,0,0.17493255,20397 -145488,Cc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.7763112,1149 -145489,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1,0,0.070070006,28069 -145493,CCn1c(C)c(C(C)=O)c(N2CCCCC2)nc1=S,0,0.3251709,11683 -145494,CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1NCC1CCCO1,0,0.5710656,4579 -145497,COc1ccc2cc3cc(C(=O)NCc4ccccn4)oc3nc2c1,0,0.68535966,2451 -145500,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08945994,26939 -145504,O=C(CCN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1,0,0.0792678,27586 -145508,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.12347961,24409 -145515,Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)n[nH]1,0,0.39962697,8879 -145517,CC1=C(C(=O)N2CCc3ccccc32)C2(CCC(C)CC2)OC1=O,0,0.29233143,13144 -145519,Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1,0,0.28628224,13416 -145523,O=C(NCc1ccncc1)/C(=N/O)c1ccccc1,0,0.1524827,22158 -145528,Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1,0,0.4496532,7377 -145530,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,0,0.12788507,24076 -145541,O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccn1,0,0.22108957,17157 -145546,CSc1nsc(SC)c1NC(=O)OCC1CCCO1,0,0.1904222,19269 -145548,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12628406,24182 -145551,CCOC(=O)N1CCC(NC(=O)C(C)n2c3ccccc3c3cnn(C)c(=O)c32)CC1,0,0.08418895,27268 -145557,CSc1nc(C)cc(OCC(=O)N2CCOCC2)n1,0,0.04346572,28999 -145560,O=C(c1scc2c1CCCC2)N1CCCCC1,0,0.09093648,26826 -145565,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1,0,0.15947703,21617 -145567,Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1,0,0.22967899,16635 -145569,CC1CCC(NC(=O)c2cc3c(s2)CS(=O)(=O)C3)CC1,0,0.22635232,16861 -145572,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCc1ccco1,1,0.24256638,15822 -145580,O=C(NCCN1CCCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.13565347,23495 -145583,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCC3CCCO3)ccc2n(C)c1=O,0,0.06049029,28505 -145589,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.1590904,21648 -145590,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12,0,0.28348762,13551 -145597,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCCCC2C)C1,0,0.1581767,21710 -145601,O=C(CCn1c(=O)sc2ccccc21)NC1=NCCS1,0,0.16652323,21079 -145607,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccn3)CC2)C1,0,0.14514913,22745 -145610,CCN1CCN(c2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)CC1,0,0.6541338,2957 -145619,c1c2c(cc3sc(N4CCCCC4)nc13)OCO2,0,0.42837197,7986 -145623,N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,0,0.66536224,2782 -145628,CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2,0,0.12131601,24569 -145633,O=C(c1ccc2c(c1)OCO2)N1CCNc2ccccc2C1,0,0.14645031,22634 -145637,O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.104724005,25828 -145643,Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1,0,0.1816338,19912 -145646,CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCCCC3)c(=O)[nH]2)cc1,0,0.20009476,18592 -145672,O=C(NCc1ccco1)c1cc(-c2ccco2)on1,0,0.35084715,10658 -145674,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12014254,24633 -145680,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OC(=O)N1CCOCC1,0,0.0725573,27953 -145681,COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1,0,0.3780644,9640 -145684,O=C(CNC(=O)c1cccs1)NCCN1CCN(c2ccccc2F)CC1,0,0.21625783,17480 -145686,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,0,0.16531442,21176 -145687,Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccs1,0,0.15775496,21747 -145691,CCOC(=O)c1cnn(CCOC(=O)C2CC2)c1NC(=O)C1CC1,0,0.16189428,21441 -145699,Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1,0,0.3969516,8974 -145702,CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1,0,0.16157134,21462 -145704,O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1cccnc1,1,0.33811918,11159 -145711,COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC,0,0.6749235,2613 -145712,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,0,0.2076986,18056 -145715,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCOCC4)ccc13)CCCC2,0,0.17384902,20496 -145720,O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12,0,0.3758203,9745 -145721,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.14293687,22945 -145722,O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21,0,0.020964433,29235 -145724,O=C1c2cccnc2C(O)N1C1CCCCC1,0,0.17469728,20418 -145730,CCN(CC)c1nc(-c2nn[nH]n2)nc(N(CC)CC)n1,0,0.1723,20628 -145739,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,0,0.14843959,22471 -145743,Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1,0,0.29089183,13205 -145745,CCCc1noc(-c2ccc(-c3ccccc3)cc2)n1,0,0.43521962,7769 -145746,O=C(NCc1ccco1)c1noc2c1CCCC2,0,0.123094246,24441 -145747,O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)NCC1CCCO1,0,0.0756805,27787 -145750,O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,0,0.085207775,27205 -145751,O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1,0,0.43535852,7766 -145752,Cn1ccnc1Sc1nnnn1-c1ccccc1,0,0.11609941,24962 -145755,O=C1NCCN1C(=O)c1ccco1,0,0.15429854,22010 -145761,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.14579092,22697 -145767,O=C(NCCCn1ccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.32942164,11497 -145776,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1,0,0.13254295,23731 -145778,Cn1c(=O)cc(OCC(=O)NCc2cccnc2)c2ccccc21,0,0.20177022,18472 -145779,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2,0,0.05768542,28602 -145782,O=C(Nc1cccnc1)c1cc(-c2cccs2)on1,0,0.35646704,10468 -145785,CC(=O)c1c(N2CCCCC2)nc(=O)n(-c2ccccc2)c1C,0,0.22653922,16841 -145786,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCc2ccccc21,0,0.27349254,14061 -145787,COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,0,0.12718287,24127 -145789,CCC1Sc2ccccc2N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.24502186,15673 -145792,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1,0,0.15538564,21945 -145796,Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2,0,0.4818082,6592 -145805,O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.07203367,27972 -145807,O=C(CCn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCO2,0,0.08649909,27124 -145808,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCN(C2CCCCC2)CC1,0,0.1196245,24674 -145810,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)cc(OC)c1OC,0,0.4190501,8262 -145814,CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.13878421,23257 -145819,CC1(C)CC(CCNC(=O)c2ccc(-n3cnnn3)cc2)CC(C)(C)N1,0,0.09031249,26872 -145822,Cc1ccc(C2C(=O)N(C3CCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1,0,0.19102427,19215 -145823,CCOC(=O)N1CCC(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCC4)CC1,0,0.09021918,26876 -145831,Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1,0,0.2819882,13639 -145836,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccncc1,0,0.52905756,5478 -145837,CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)c2ccc(C)nc21,0,0.21964422,17250 -145839,O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.16991405,20795 -145840,O=C1c2ccccc2C(=O)C1c1nccc2ccccc12,0,0.58726,4246 -145846,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1,0,0.051086135,28830 -145853,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCOCC1,0,0.04653164,28932 -145854,O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,0,0.30811644,12441 -145856,CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)Cc1ccccc1,0,0.2432448,15773 -145866,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,1,0.4377602,7700 -145867,O=C(CN1C(=O)C2CCCN2c2ncc(Cl)cc21)NCc1ccc2c(c1)OCO2,0,0.19298731,19067 -145868,C1CSC2(N1)C1CC3CC(C1)CC2C3,0,0.5031619,6116 -145873,CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12,0,0.113321885,25180 -145874,O=C(NCc1ccco1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.1365925,23429 -145875,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1,0,0.19054915,19257 -145876,Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12,0,0.19242871,19114 -145889,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc2cccnc12,0,0.34534344,10869 -145893,O=C1CC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl,0,0.22482796,16944 -145900,COC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1,0,0.23150061,16518 -145903,O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1,0,0.24005553,15978 -145906,COc1ccc(NC(=O)CNS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.12363022,24401 -145907,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.29762387,12906 -145913,O=C(CN1CCCC(O)C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.4819724,6586 -145914,Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)no1,0,0.10121529,26096 -145918,O=C(c1ccco1)N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.13554469,23503 -145924,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,0,0.08867247,26985 -145935,C=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1,0,0.41748676,8309 -145940,O=S(=O)(NC1CCCCCC1)c1cccc2cccnc12,0,0.27761692,13852 -145943,O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1,0,0.16096957,21509 -145955,Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.082405895,27376 -145958,CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,0,0.22319497,17029 -145965,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2,0,0.26028857,14784 -145967,O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.117069595,24890 -145969,O=C(NC1CCCCC1)c1ccc(Cn2cc(Br)cn2)o1,0,0.1321478,23758 -145970,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3,0,0.42142704,8180 -145971,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)c2ccccc2)o1,0,0.13862444,23275 -145979,O=C(NCCCN1CCCCCC1)C1CC(=O)N(C2CCCC2)C1,0,0.13384938,23643 -145980,NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1,0,0.49826926,6227 -145985,Cc1cccc(NC(=O)c2cc3ccccc3c(=O)o2)n1,0,0.35460633,10524 -145986,COc1cc2[nH]c(=O)n(CCC(=O)NC3CCCC3)c(=O)c2cc1OC,0,0.11952138,24679 -145989,COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCO5)oc3nc2c1,0,0.7713881,1182 -145990,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCC2)cc1,0,0.18725862,19496 -145991,CC1(C)CC(=O)C(C=NCc2ccc3c(c2)OCO3)=C(O)C1,0,0.34489644,10879 -145993,O=C(NCc1cccs1)c1cccc(N2CCCC2=O)c1,0,0.13713358,23395 -145996,Cc1ccc(C(=O)NC2CCCCCC2)cc1N1CCCC1=O,0,0.11104113,25361 -145998,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2nc3n(c(=O)c12)CCCC3,0,0.2533226,15174 -146009,Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.13056737,23866 -146012,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)OCCO2,0,0.0708773,28037 -146017,Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cl,0,0.3191436,11967 -146018,O=C(CCn1c(=O)oc2ccccc21)NCCN1CCc2ccccc2C1,0,0.14242685,22987 -146021,CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21,0,0.761812,1297 -146030,Cc1nc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2n1C1CCCC1,0,0.15855885,21682 -146033,COc1ccc(NC(=O)CSC2=NC(=O)CC(C)=N2)cc1,0,0.19170986,19168 -146034,O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.10433955,25857 -146036,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2,1,0.7664253,1249 -146040,O=c1[nH]c2cccnc2n1Cc1ccco1,0,0.19245294,19111 -146044,COc1ccc(C2=NOC(C(=O)NCCCN3CCOCC3)C2)cc1,0,0.18167697,19909 -146049,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)C2,0,0.43737045,7707 -146056,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C2CCCCC2)CC1,0,0.15586446,21909 -146059,CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21,0,0.35329464,10565 -146071,COc1ccc2[nH]cc(CCN=C3SCC(=O)N3C)c2c1,0,0.37998107,9572 -146072,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C1CC=CCC1C(=O)O,0,0.2023065,18435 -146073,CC(C)Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O,0,0.14933635,22396 -146075,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.11792355,24803 -146082,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1,0,0.472192,6814 -146085,CCOC(=O)N1CCC(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.040257033,29067 -146096,Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21,0,0.35477537,10519 -146097,CCOc1cc2[nH]c(=S)n(CC3CCCN3CC)c(=O)c2cc1OCC,0,0.4389279,7668 -146104,CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O,0,0.06770228,28189 -146106,COC(=O)C1(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.20083345,18535 -146115,CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)N1,0,0.25861767,14871 -146119,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1,0,0.15868056,21676 -146120,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12,0,0.4008238,8839 -146123,CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1,0,0.21083939,17820 -146127,NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1,0,0.19149438,19185 -146132,Cc1c(CNCc2cccs2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.4985091,6218 -146139,CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1,0,0.68372476,2486 -146142,O=C1SC(c2ccccc2)=N/C1=C/c1ccco1,0,0.6871325,2425 -146146,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1,0,0.1904111,19270 -146147,O=C(NCCC1=CCCCC1)c1cnc2n(c1=O)CCS2,0,0.12539074,24250 -146154,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3CCCO3)c21,0,0.15796986,21731 -146157,CCOC(=O)N1CCN(C(=O)c2cnc3n(c2=O)CCS3)CC1,0,0.07351582,27906 -146161,O=C(COc1ccccc1)N1CCN=C1SCc1cccnc1,0,0.08709921,27084 -146165,COc1ccc(-c2c(N)nnc3c2[nH]c2ccccc23)cc1OC,0,0.7561664,1372 -146166,O=C(CSc1nccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.33410627,11319 -146167,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCC1,0,0.25987065,14809 -146172,CN1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCC3)C2)CC1,0,0.11706415,24891 -146173,Cc1ccc2c(c1)N(CCC(=O)NCC1CCCO1)C(=O)CO2,0,0.15643607,21857 -146176,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3nccs3)cc2CC1C,0,0.31326035,12233 -146177,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.18921866,19354 -146180,Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccccn2)cc1,0,0.35044426,10681 -146182,Cc1c(C(=O)NCc2ccccc2)oc2c1C(=O)CCC2,0,0.21060297,17835 -146190,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,0,0.06925933,28107 -146194,CCOC(=O)c1[nH]nc(C(=O)c2ccc(Br)cc2)c1O,0,0.43053097,7912 -146197,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1,0,0.21423641,17610 -146199,Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCOCC2)c2ccco2)cc1,0,0.06360755,28373 -146201,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCOCC1,0,0.049513917,28867 -146202,CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O,0,0.32500637,11696 -146206,O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1,0,0.08556296,27181 -146215,Cc1cc(C)n(CNc2nc(C(F)(F)F)cs2)n1,0,0.3986921,8914 -146217,Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1,0,0.12441077,24325 -146222,CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O,0,0.30811155,12442 -146231,CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S,0,0.27474248,14004 -146236,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.07769665,27672 -146239,Cc1c(Br)c(=O)[nH]c(=O)n1COCc1ccccc1,0,0.3018581,12721 -146240,CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccncc2)cc1,0,0.17036024,20767 -146243,CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCOCC3)c(=O)[nH]2)cc1,0,0.14885488,22435 -146245,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,0,0.3530389,10574 -146248,COC(=O)c1cn(NC(=O)c2ccc3c(c2)OCO3)c(=O)c2ccccc12,0,0.16497909,21205 -146251,Cc1[nH]nc2c1C(c1ccccc1F)CC(=O)N2,0,0.34267086,10965 -146252,O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1,0,0.049169097,28872 -146258,Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1,0,0.23652385,16213 -146271,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1cccs1,0,0.1791098,20090 -146274,CCOC(=O)N1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1,0,0.42265254,8139 -146276,O=C(NC1CCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.17289776,20576 -146277,O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1,0,0.08675479,27110 -146289,O=C(c1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,0,0.35781676,10412 -146290,O=C(NCc1cccs1)c1cnc2ccccn2c1=O,0,0.21391883,17625 -146296,Brc1cccc(-c2nnc3sc(CN4CCCCC4)cn23)c1,0,0.35515392,10504 -146304,CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.5758548,4481 -146306,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(C3CCCC3)CC2)c1C,0,0.0861383,27150 -146309,CC(=O)N1c2ccccc2C(=O)OC1c1cccnc1,0,0.095130466,26553 -146313,O=C(NC(Cc1ccccc1)C(=O)N1CCC2(CC1)OCCO2)C1CCCCC1,0,0.08698762,27091 -146334,CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1,0,0.4362175,7741 -146336,c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1,0,0.3254654,11670 -146338,O=C(CCn1c(=O)oc2ccccc21)N1CCCCCC1,0,0.08134712,27448 -146340,Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1,0,0.4850343,6515 -146344,CCN(CCCNC(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,0,0.16774222,20968 -146346,CCN1CCCC1CNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12,0,0.20907168,17953 -146349,N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NC1CCCCC1,0,0.15419662,22014 -146350,Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1,0,0.070577174,28048 -146352,O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19347203,19042 -146356,CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1,0,0.46114513,7079 -146359,COc1cccc(CNC(=O)CCCNS(=O)(=O)c2cccs2)c1,0,0.16228916,21412 -146361,CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1,0,0.08380528,27295 -146362,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(C)CC3)c(=O)c3ccccc23)CC1,0,0.05886367,28564 -146363,Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1,0,0.3681886,10029 -146367,CCn1cc(C(=O)Nn2cnnc2)c(=O)c2ccc(C)nc21,0,0.18943003,19346 -146368,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCC1COc2ccccc2O1,0,0.18197544,19880 -146369,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.06823527,28155 -146371,Cc1ccc2c(c1)N(CCCC(=O)NCC1COc3ccccc3O1)C(=O)CO2,0,0.2424553,15828 -146372,Cc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)s1,0,0.17568919,20333 -146375,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.094778195,26572 -146385,Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.34800276,10764 -146400,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCCC1,0,0.08494805,27223 -146408,O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.17068166,20743 -146409,CCOc1ccc(CCNC(=O)C2CCC(=O)N2C2CCCCC2)cc1OCC,0,0.15201257,22201 -146410,CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1,0,0.25910658,14846 -146412,O=C(NCCN1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.18962526,19330 -146419,Cn1c(=O)cc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.39387593,9080 -146422,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1,0,0.32633474,11631 -146434,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C12CC3CC(CC(C3)C1)C2,0,0.1452724,22737 -146435,Cc1cccc(NCN2C(=O)c3ccncc3C2=O)n1,0,0.21549308,17526 -146438,Cc1occc1C(=O)Nc1nn[nH]n1,0,0.11200756,25278 -146439,CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,0,0.17861004,20133 -146442,Cc1cccc(OCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.55855274,4845 -146447,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1,0,0.111355625,25333 -146459,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1,0,0.05671417,28635 -146461,CC(=O)N=c1sc2c3ccccc3ccc2n1C,0,0.4442177,7538 -146462,O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1,0,0.16608822,21116 -146464,CCOCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21,1,0.9439057,11 -146467,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CC1,0,0.13969725,23190 -146476,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.2407856,15935 -146478,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1,0,0.0697847,28086 -146482,Cc1[nH]c(=S)[nH]c(=O)c1CCOc1ccccc1,0,0.2591997,14842 -146483,O=C1c2ccccc2NC(c2cnc3ccccc3n2)N1O,0,0.428907,7968 -146487,O=C(Nc1cccnc1)c1noc2c1CCCCC2,0,0.1800177,20029 -146493,Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1,0,0.32115784,11875 -146494,O=C(NCCc1ccccc1)c1noc2c1CCCCC2,0,0.12424028,24344 -146502,OC(CN1CCCCC1)Cn1c(C(F)(F)F)nc2ccccc21,0,0.22572666,16890 -146505,CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)c1,1,0.6696766,2705 -146507,CCn1ncc(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1C,0,0.21134931,17794 -146508,S=C(c1cccs1)N1CCCC1,0,0.14905478,22418 -146509,COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC,0,0.1767925,20253 -146510,Cc1nc2c([nH]1)C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.3806692,9548 -146516,Cc1cc(NC(=O)c2noc3c2CCCC3)no1,0,0.15060203,22289 -146522,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1,0,0.11309496,25194 -146525,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccn1,0,0.50198746,6140 -146527,CCOc1ccc(S(=O)(=O)NCC2CCCO2)c2cccnc12,0,0.27356923,14054 -146530,COc1ccc(Cn2c(CCC(=O)NCc3ccco3)nc3cccnc32)cc1,0,0.37176695,9892 -146531,O=C(N1CCOCC1)C12CC3CC(C1)CC(C(=O)N1CCOCC1)(C3)C2,0,0.06790701,28180 -146539,COc1cc2[nH]c(=O)n(CCC(=O)NCc3cccnc3)c(=O)c2cc1OC,0,0.1423934,22990 -146556,O=C1Nc2ccccc2OC1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.42452204,8092 -146558,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2s1,0,0.21906182,17296 -146567,O=C(NCC(c1cccnc1)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.092666306,26720 -146568,COC(=O)c1cc2ccsc2n1CC(=O)N1CCCc2ccccc21,0,0.1951841,18929 -146572,Cc1ccc2c(c1)NC(=O)C(N1CCOCC1)(C(F)(F)F)O2,0,0.23638503,16220 -146573,Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl,0,0.3741012,9812 -146583,Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1,0,0.25781932,14918 -146584,COc1ccccc1CN1CC(C(=O)NCc2cccnc2)CC1=O,0,0.10132701,26091 -146586,c1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1,0,0.5066703,6025 -146594,CCOc1ccc(NC(=O)N(C2CCCCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.08956549,26927 -146602,COc1cc(C2C(=O)N(C3CCCC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C,0,0.12314526,24440 -146604,Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O,0,0.23623872,16230 -146614,Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.5157774,5796 -146615,O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1,0,0.1994445,18629 -146619,O=C(Cc1nn[nH]n1)NCc1ccccc1Cl,0,0.10062676,26150 -146620,O=C1C(C=NCc2ccccn2)=C(O)c2ccccc21,0,0.6994453,2226 -146623,O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1,0,0.16202123,21433 -146627,COC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,0,0.2530908,15189 -146633,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1,0,0.25858003,14874 -146638,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCCC3=CCCCC3)ccc2n(C)c1=O,0,0.04189835,29037 -146639,CS(=O)(=O)N1CCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)CC1,0,0.14034113,23136 -146642,CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.15965521,21603 -146644,COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O,0,0.18406902,19740 -146657,COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1,0,0.4226701,8138 -146666,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1,0,0.29021057,13233 -146667,CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1,0,0.3318807,11394 -146670,O=C(CCN1C(=O)c2cccnc2C1=O)NC1CCCCCC1,0,0.1285919,24038 -146672,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC1CCCO1,0,0.28919572,13284 -146673,Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21,0,0.24229227,15845 -146674,O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,0,0.2579068,14909 -146675,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCCCC2)c(C(=O)c2ccccc2)c1,0,0.24307087,15788 -146685,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1C1CC1,0,0.12897113,24010 -146686,Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1,0,0.5344842,5367 -146691,CC(=O)c1n[nH]nc1NC(=O)c1ccccc1,0,0.07150908,28001 -146696,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.11908908,24711 -146697,COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1,0,0.22843845,16722 -146700,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccnc1,0,0.13201502,23765 -146701,CC(C)=C1C2CC2C2C(C(=O)O)C12,0,0.12934814,23976 -146709,COC(=O)c1ccc(CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)o1,0,0.1488433,22437 -146712,CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.18517627,19658 -146713,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1,0,0.11107273,25360 -146717,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)NCC1CCCO1,0,0.074706174,27834 -146721,O=C1c2cccnc2C(O)N1Cc1cccs1,0,0.21312365,17678 -146722,Cn1c(=O)[nH]c2cc3ccccc3cc21,0,0.32220402,11826 -146729,CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc21,0,0.24824007,15475 -146734,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Br)s1,0,0.15945496,21620 -146737,O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.3421816,10979 -146743,CCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2=O)CC1,0,0.097024575,26409 -146745,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC=C(c2ccccc2)CC1,0,0.24099907,15914 -146750,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,0,0.04194672,29035 -146762,Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.6184092,3627 -146764,Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1,0,0.35703456,10437 -146765,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.09512944,26554 -146767,O=C(NC1CCCCC1)N1CCCCCCC1,0,0.11068792,25378 -146772,CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.4186578,8277 -146775,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12,0,0.24341224,15757 -146780,O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1,1,0.5217741,5637 -146797,CCOC(=O)C1CCCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,0,0.088906094,26968 -146798,COc1ccc2nc(SCC(=O)N3CCNC3=O)[nH]c2c1,0,0.17626779,20295 -146801,Clc1n[nH]nc1-c1nn[nH][15n]1,0,0.17323703,20549 -146802,O=C(CCn1c(=O)sc2ccccc21)NCc1cccs1,0,0.27471387,14006 -146804,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCC2(CC1)OCCO2,0,0.07983097,27557 -146810,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.60216475,3951 -146812,O=C(c1ccc2c(c1)ncn2C1CCCCC1)N1CCC2(CC1)OCCO2,1,0.08684057,27105 -146814,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.106474206,25702 -146820,COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC,0,0.13184913,23780 -146821,Cc1ccc(N2C(=O)c3ccc(C(=O)NCCN4CCOCC4)cc3C2=O)cc1,0,0.27566552,13954 -146833,c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1,0,0.5799669,4387 -146834,O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.5358252,5335 -146847,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,0,0.15939121,21625 -146848,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,0,0.12587452,24209 -146865,Cc1nnc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.08111954,27470 -146869,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Br)o1,0,0.30284777,12669 -146874,COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1,0,0.3202649,11918 -146877,CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12547807,24244 -146880,O=P(C(c1c[nH]c2ccccc12)N1CCOCC1)(N1CCOCC1)N1CCOCC1,0,0.22030172,17204 -146888,O=C(NC1CCCCC1)c1cc(-c2ccco2)on1,0,0.22013766,17217 -146898,CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1,0,0.21287943,17696 -146901,O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCCCCC1,0,0.14014949,23156 -146908,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.07460149,27841 -146911,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC,0,0.15196197,22205 -146915,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,0,0.15904549,21651 -146916,CCOC(=O)C1CCN(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)CC1,0,0.09126719,26805 -146920,Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2cccnc2)cc1,0,0.14592828,22684 -146921,CN(CCc1ccccn1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.109806344,25450 -146926,O=C(NCCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.14005375,23162 -146929,CC(=O)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.09431469,26609 -146930,CCOC(=O)N1CCC(NC(=O)C2CCCN(c3nc4ccccc4o3)C2)CC1,0,0.11917083,24705 -146932,Nc1nonc1-n1nnc(C(=O)c2ccccc2)c1-c1ccccc1,0,0.6420458,3172 -146941,O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCCCC1,0,0.05643856,28646 -146944,COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC,0,0.20737867,18076 -146946,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1,0,0.22590032,16879 -146953,O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1,0,0.32110602,11878 -146956,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCOCC1,0,0.09621266,26472 -146963,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(Cl)cc1,0,0.5605974,4800 -146964,CCC(=O)N1CCCc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.1547764,21982 -146974,O=C(CCNS(=O)(=O)c1cccs1)N1CCCCCC1,0,0.098133944,26338 -146978,O=C(Cn1ncc2ccsc2c1=O)N1CCC2(CC1)OCCO2,0,0.12878236,24021 -146979,Cn1c(C(=O)O)c(CC(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.14152281,23054 -146980,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCC1CCCO1,0,0.23569833,16271 -146981,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1,0,0.15711498,21802 -146985,CCC1(CC)C(=O)NC(=NCCc2c[nH]c3ccccc23)NC1=O,0,0.26650614,14459 -146992,O=C1Nc2ccccc2C(O)(C(=O)NC2CC2)N1c1ccc(Cl)c(Cl)c1,0,0.30027527,12785 -146994,Cc1ccc(C2=N/C(=C/N3CCOCC3)C(=O)O2)cc1,0,0.29476836,13022 -146999,CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21,0,0.35958046,10334 -147000,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1,0,0.17651747,20274 -147009,Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1,0,0.52121705,5652 -147011,O=C(c1ccc(=O)[nH]c1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.08168779,27430 -147014,COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.12494724,24281 -147024,CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.09957908,26222 -147027,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1,0,0.18891768,19374 -147028,CS(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.16314699,21347 -147033,O=C1CCC(C(=O)NC2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.07408507,27868 -147036,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.18056545,19990 -147037,COc1ccc(N2CCN(CCNC(=O)c3c(C)cc(=O)oc3C)CC2)cc1,0,0.2658038,14487 -147038,CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1,0,0.25313053,15186 -147041,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccccn2)C1,0,0.23276362,16436 -147047,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1,0,0.19622268,18848 -147048,COc1ccc(OCc2ccc(-c3nc4ccccc4c(=O)n3N)o2)cc1,0,0.7946075,905 -147051,CC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.051703274,28813 -147063,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.1394068,23209 -147064,Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N,0,0.2507029,15341 -147068,O=C1c2cccnc2-c2ncccc21,0,0.35453546,10530 -147072,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.2512281,15316 -147074,Cn1nnnc1SCSc1nnnn1C,0,0.1868367,19527 -147084,O=C(NCCCc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.11401987,25119 -147090,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1cccnc1,0,0.07792005,27659 -147091,Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.22958887,16645 -147092,N#CC1=C(N)Oc2nc(-c3ccccc3)[nH]c2C1c1cccnc1,0,0.6645734,2794 -147103,O=C(NC1CCCCC1)c1noc2c1CCCCC2,0,0.16497207,21209 -147109,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCC2,0,0.119791366,24658 -147114,CCn1c(=O)cc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.3684738,10012 -147118,Cc1c(NC(=O)OCCNC(=O)Nc2ccccc2)sc(=S)n1C,0,0.23092166,16554 -147121,CCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1,0,0.23421791,16356 -147132,Cc1ccc(-c2nc3ncccn3c2NC2CCCC2)o1,0,0.33071348,11448 -147134,O=C1CCCN1CN1CCCCC1,0,0.17775163,20186 -147135,O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.10593223,25738 -147138,COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCc3ccco3)c(C)c2c1=O,0,0.3119257,12294 -147139,COc1cc(OC)c(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1OC,0,0.3776431,9665 -147141,Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21,0,0.13915397,23225 -147144,COc1cc2[nH]c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC,0,0.15964879,21604 -147148,CN1CC2(C(=O)c3ccccc3)CN(C)CC(C(=O)c3ccccc3)(C1)C2,0,0.35869643,10369 -147150,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.17289776,20577 -147151,COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1,0,0.73890954,1607 -147158,CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.42602932,8049 -147165,Cc1cc(N2C(=O)C3CCCN3C2c2sccc2C)no1,0,0.2515612,15293 -147167,O=C(NC1CCCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.16144896,21477 -147169,CCn1ncc(C2=NOC(C(=O)Nc3cccnc3)C2)c1C,0,0.24662927,15567 -147171,O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,0,0.121333614,24566 -147176,Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12,1,0.824612,603 -147184,COc1ccc(N2CCN(CCCNC(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.06568619,28285 -147185,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCOCC4)C3)sc2n1,0,0.047137264,28912 -147189,O=C(O)C1C2C=CC(O2)C1C(=O)NC1CCCc2ccccc21,0,0.16725263,21031 -147204,O=C(NCc1cccs1)C1CC(=O)N(C2CCCC2)C1,0,0.1322208,23752 -147207,CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.17402183,20485 -147213,CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.07795604,27657 -147214,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2,0,0.0869278,27095 -147223,Cc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1,0,0.08132804,27454 -147224,O=C(Cc1nn[nH]n1)NCCC1=CCCCC1,0,0.06280033,28402 -147228,COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2551505,15058 -147231,Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2,0,0.28012624,13724 -147243,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1,0,0.15734549,21785 -147244,O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.3685839,10010 -147246,O=C(Nc1ccn(C2CC(OC(=O)c3ccccc3)C(CO)O2)c(=O)n1)c1ccccc1,0,0.16682836,21056 -147248,COc1ccc(C2Sc3nncn3N2Cc2ccc(C#N)cc2)cc1,0,0.27069068,14204 -147249,O=C(NCc1ccccn1)c1ccc(N2CCCC2=O)cc1,0,0.12815264,24059 -147250,O=C(c1sccc1-n1cccc1)N1CCCC1,0,0.061423462,28467 -147252,Cc1noc(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2,0,0.1967618,18811 -147255,Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1,0,0.61797386,3640 -147261,O=C(NC1CC1)c1ccc(COc2ccc(F)cc2)o1,0,0.23405148,16370 -147262,c1c2c(cc3sc(N4CCOCC4)nc13)OCO2,0,0.32174057,11845 -147268,CCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.42627788,8043 -147275,O=c1cc(CO)oc(CN2CCC(Cc3ccccc3)CC2)c1O,0,0.29302874,13102 -147278,CCCCN(CC)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1,0,0.09646936,26449 -147282,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.39703447,8971 -147287,COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21,0,0.19059241,19251 -147288,CCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.1733232,20534 -147289,O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1C1CC1,0,0.16152844,21469 -147297,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1,0,0.053539243,28751 -147298,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.18436983,19725 -147299,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCc1ccccc1,0,0.12737682,24108 -147301,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccco1,0,0.124250405,24340 -147305,CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.44129255,7612 -147308,COc1ccc2c(c1)CCc1c(C(=O)NC3CCCCC3)noc1-2,0,0.42929888,7952 -147314,CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC,0,0.11687205,24908 -147316,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2)cc1,0,0.06553046,28293 -147318,Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl,0,0.78386456,1055 -147321,O=C1C2C3C=CC(C3)C2C(=O)N1c1ncn[nH]1,0,0.15196326,22204 -147326,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCC2(CC1)OCCO2,0,0.07730801,27698 -147330,O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.11021019,25413 -147332,CCOC(=O)c1[nH]c(C)c(C(=O)NCCCN2CCOCC2)c1C,0,0.20748736,18073 -147333,Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1,0,0.37874672,9618 -147334,O=c1cc(CSc2ccccn2)c2ccccc2[nH]1,0,0.35379368,10550 -147335,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2,0,0.17989558,20042 -147338,Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1,0,0.54623497,5102 -147342,COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1,0,0.15053752,22292 -147344,Cc1ccc2c(c1)N(CCC(=O)NCc1ccccn1)C(=O)CO2,0,0.18883148,19383 -147353,CN(CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1,0,0.30349842,12646 -147356,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1,0,0.3960102,9011 -147357,O=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1,0,0.14778064,22521 -147362,O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccncc1,0,0.13429172,23614 -147369,CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,0,0.3090666,12403 -147374,CCOC(=O)c1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.17687406,20248 -147386,O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1ccc(F)cc1,0,0.5383833,5281 -147387,COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.10595255,25736 -147389,CC1C(=O)CCC1(C(=O)O)c1ccccc1,0,0.1856842,19620 -147392,CC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)C1,0,0.065690756,28284 -147397,CN1C(=O)OC2(C)CCc3ccccc3C12C,0,0.202796,18400 -147399,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.1300495,23914 -147401,COC(=O)C1=C(C)n2nnnc2NC1c1ccc(Cl)cc1,0,0.31351727,12221 -147411,O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.20287411,18395 -147412,CCOC(=O)Nc1oc2ccccc2c(=O)c1CN1CCOCC1,1,0.18305422,19804 -147417,O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1,0,0.13786207,23329 -147418,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)N1CCN(c2ccccc2)CC1,0,0.1291373,23990 -147428,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.13681757,23413 -147431,CCCc1[nH]nc2c1C(/C(C)=C/c1ccccc1)C(C#N)=C(N)O2,0,0.5037018,6105 -147434,Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21,0,0.19819084,18714 -147436,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,0,0.310621,12347 -147442,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1,0,0.041757267,29041 -147444,O=C(Nc1ccccn1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12804377,24068 -147452,CCCn1c(C)cc(=O)c2cc(NC(=O)c3ccccn3)ccc21,0,0.5250812,5574 -147457,Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1,0,0.4528124,7298 -147473,CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1,0,0.10821115,25584 -147478,O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1,0,0.44610545,7484 -147481,CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1,0,0.063348345,28384 -147483,O=C(NC1CCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.22951423,16650 -147485,Cc1ccc(S(=O)(=O)Nc2ccc3ncccc3c2)cc1,0,0.539762,5245 -147486,O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.13971588,23186 -147487,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc43)ccc21,0,0.11435438,25094 -147488,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)on3)c2=O)cc1OC,0,0.21024425,17864 -147489,O=C(NCc1cccs1)C1CCC(=O)N1C1CCCCC1,0,0.11228441,25256 -147494,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,0,0.09465229,26579 -147507,COc1cc2nc(=S)n3[nH]c(CCn4nc(C)cc4C)nc3c2cc1OC,0,0.5101386,5942 -147511,Cc1cc(C)c2c(n1)nn1c(C3CC3)cc(C(F)(F)F)nc21,0,0.5714144,4573 -147516,COCCN1C(=O)c2ccccc2C(C(=O)NCCCN2CCCC2)C1c1c[nH]c2ccccc12,0,0.35613528,10473 -147518,O=C(CC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.114892155,25048 -147522,O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12159675,24550 -147525,COC(=O)/C=c1/sc2nc3ccccc3n2c1=O,0,0.5228364,5616 -147539,Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O,0,0.28983378,13251 -147543,CN(CCNC(=O)c1ccc(N2CCCC2=O)cc1)CCc1ccccc1,0,0.138011,23320 -147548,COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1,0,0.20628823,18163 -147549,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,0,0.24112312,15911 -147554,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(C)(=O)=O)C2)CC1,0,0.08756605,27050 -147557,O=C(NCc1ccccn1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.13298567,23699 -147563,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCC2)n1,1,0.6134388,3729 -147572,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCC2(CC1)OCCO2,0,0.06313519,28392 -147577,COc1ccc(N2CCN(CCNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.23826286,16095 -147578,CC1CC(C)CN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)C1,0,0.12412891,24357 -147579,O=S(=O)(NCc1cccs1)c1cccc2cccnc12,0,0.33897015,11120 -147584,CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1,0,0.24388364,15734 -147592,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.1556204,21929 -147595,O=C(CNS(=O)(=O)c1cccc2nonc12)NCc1ccc(F)cc1,0,0.1322037,23755 -147598,O=c1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)nc12,0,0.7372432,1634 -147599,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)no1,0,0.102584794,25984 -147601,CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,0,0.28397316,13522 -147605,COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cn1,0,0.37896937,9614 -147609,COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccs2)cc1,0,0.20339112,18370 -147617,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.546211,5103 -147640,c1cc2c(c(NC3=NCCN3)c1)CCCC2,0,0.45661405,7213 -147644,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,1,0.4742499,6771 -147645,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0,0.38184035,9507 -147649,CC1CN(C)C(C)CC1NCc1ccc2c(c1)OCO2,0,0.17458287,20433 -147653,COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC,0,0.27371067,14047 -147654,Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1-c1ccccc1,0,0.50924677,5967 -147657,O=C(c1cccc(-n2cnnn2)c1)N1CCOCC1,0,0.058590118,28577 -147660,Cn1c(=O)c2c(nc(OC/C=C/c3ccccc3)n2C)n(C)c1=O,0,0.5293954,5470 -147662,O=C(c1sc2ccccc2c1Cl)N1CCC2(CC1)OCCO2,0,0.20549436,18226 -147668,O=S1(=O)NC(=NCc2ccco2)c2ccccc21,0,0.3546704,10523 -147669,N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1,0,0.4557946,7224 -147671,CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,0,0.3959836,9013 -147672,Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1,0,0.41197142,8481 -147675,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)n1,0,0.103020154,25947 -147677,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.37097543,9926 -147678,O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1,0,0.34141842,11011 -147680,CSc1nsc(SCC(=O)NC2CCCCC2)n1,0,0.14505512,22754 -147682,CC1CN(c2cc3nccnc3cc2F)CC(C)O1,0,0.26762813,14389 -147684,O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.4691246,6892 -147696,O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.15829095,21698 -147698,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1OC,0,0.17529011,20368 -147699,Cc1nn(C(=O)N2CCCCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.096299104,26466 -147701,O=C(CCSc1ccccc1)NCCN1CCOCC1,0,0.0995306,26231 -147703,Cc1cc(C(=O)NC(C)c2ccncc2)cs1,0,0.14362736,22878 -147704,Cc1cc(C(=O)NCc2cccs2)cs1,0,0.23843376,16087 -147713,Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCC3,0,0.52026284,5673 -147716,COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl,0,0.21749856,17394 -147717,N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCCC2,0,0.42475557,8090 -147722,CN1CCN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)CC1,0,0.46136782,7077 -147725,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCC(=O)N1C1CCCC1,0,0.027743297,29212 -147726,Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1,0,0.097127795,26402 -147731,Cc1noc(C)c1C(=O)Nc1cccnc1,0,0.21694282,17434 -147732,O=c1oc2ccccc2c2c1ncn2C1CCCCC1,0,0.23377231,16388 -147734,COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1,0,0.6119143,3756 -147737,NS(=O)(=O)c1ccc(CCNC2CC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.271645,14147 -147741,O=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1,0,0.49566355,6284 -147745,NC(=O)C1CCN(CC(=O)Nc2ccccn2)CC1,0,0.09955233,26227 -147748,Cc1nc2ccc(NC(=O)N3CCOCC3)cc2s1,0,0.048869513,28879 -147749,O=C(c1ccccc1-c1ccccc1)N1CCOCC1,0,0.104556985,25837 -147752,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1,0,0.13376133,23648 -147755,CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2,0,0.22107795,17158 -147763,CN1CCN(CCCn2cnc3c(=O)oc4ccccc4c32)CC1,0,0.25311586,15187 -147775,Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N,1,0.12493334,24283 -147781,COc1ccc(CCNc2cc(=O)[nH]c(N)n2)cc1,0,0.3423563,10974 -147788,O=C1C2CC=CCC2C(=O)N1CC1CCCO1,0,0.14099215,23085 -147794,N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O,0,0.61513793,3693 -147798,O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1,0,0.09359693,26659 -147799,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.19456029,18969 -147802,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1,0,0.5035758,6109 -147809,CCOC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1CC,0,0.29730436,12916 -147813,Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccncc4)o3)n2)cc1,0,0.35904875,10356 -147821,Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.08171138,27428 -147825,Cc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1,1,0.34021983,11075 -147829,COC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21,0,0.21017635,17869 -147832,Cn1c(CN2CCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21,0,0.35843953,10376 -147834,O=C1CCNc2cc3ccccc3cc21,0,0.40413043,8735 -147837,O=C1CC(=O)N(c2ccc3c(c2)OCO3)C(=O)N1,0,0.21926351,17281 -147845,CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2,0,0.32329544,11778 -147851,Cc1c(NC(=O)c2cnn3cccnc23)c(=O)n(-c2ccccc2)n1C,0,0.120354384,24625 -147855,O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCO1,0,0.4031217,8759 -147865,CN1CCN(/C=N/c2c(C#N)cnn2C)CC1,0,0.25865412,14869 -147869,CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.3444281,10896 -147872,Cc1ccc(SCCC(=O)NCc2ccco2)cc1,0,0.25617015,15016 -147873,Clc1ccc(Cn2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.2752017,13977 -147880,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCO1,0,0.19712695,18795 -147885,O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.39353347,9089 -147888,c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,0,0.5399236,5241 -147893,c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1,0,0.49320343,6341 -147896,Cc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1,1,0.55237603,4964 -147897,CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.19382955,19017 -147900,O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl,0,0.37775633,9655 -147904,O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1,0,0.3051594,12579 -147906,O=C(Nc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.17918815,20081 -147912,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1Cc1ccccc1,0,0.32178587,11841 -147917,Cc1cc(NC(=O)c2cnn3cccnc23)no1,0,0.15974957,21593 -147919,Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.35552114,10496 -147923,O=C(Nc1nonc1NC(=O)C1CCCCC1)C1CCCCC1,0,0.1494797,22380 -147925,CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,0,0.11080128,25373 -147942,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.59369624,4112 -147947,O=C(Oc1ccc(OC(=O)N2CCOCC2)cc1)c1ccccc1,0,0.06499111,28317 -147951,CCn1nnc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)n1,0,0.42130437,8186 -147956,O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1,0,0.18719395,19501 -147957,O=C1CC(N2CCSCC2)C(=O)N1CCc1ccccc1,0,0.18446106,19718 -147961,C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1,0,0.26825085,14350 -147969,CN(C)c1nc(N)nc(CSc2nnnn2C)n1,0,0.20039745,18572 -147972,O=C(NCCC1=CCCCC1)c1cnccn1,0,0.16885488,20879 -147985,COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1,0,0.118656226,24745 -147995,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1,0,0.11055707,25388 -147997,Cc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1,0,0.25210908,15252 -148005,O=C(CC1C(=O)NCCN1C(=O)c1ccc(F)cc1)OCc1ccccc1,0,0.09433789,26606 -148008,c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.35569286,10492 -148009,O=C(Cc1cccs1)Nc1nnc(CCc2ccccc2)s1,0,0.28888136,13299 -148010,COc1ccc(NC(=O)c2ccco2)c(NC(=O)Cc2cccs2)c1,0,0.25420555,15117 -148015,N#Cc1cnn(Cc2ccccc2)c1/N=C/N1CCOCC1,0,0.32655033,11623 -148019,Cc1nnc(SCc2cnc(-c3ccccc3)o2)[nH]c1=O,0,0.21202372,17755 -148020,O=C1c2ccccc2C(=O)N1CCCCCC(=O)N1CCc2ccccc21,0,0.19616213,18851 -148023,O=C(CCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,0,0.34892792,10734 -148024,CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1,0,0.15409195,22019 -148025,O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.39659005,8984 -148030,N#C/C(C(=O)N1CCOCC1)=C1\Nc2ccccc2S1,0,0.1182639,24775 -148034,O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ncn[nH]1,0,0.41063648,8513 -148035,O=C(O)C1C2C=CC(C2)C1C(=O)NCCOCc1ccccc1,0,0.123084694,24443 -148037,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1,0,0.105915,25741 -148039,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O,0,0.13865152,23272 -148041,N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1,0,0.70231235,2186 -148049,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccn1,0,0.26560763,14501 -148058,N#CC1=C(N)Oc2ccccc2C12C(=O)Nc1n[nH]c(-c3ccccc3)c12,0,0.44585034,7497 -148061,O=C(Nc1nc(SCc2ccc(F)cc2)ns1)c1ccco1,0,0.4183294,8286 -148067,O=C1COc2ccc(C(=O)NCc3ccco3)cc2N1,0,0.14906521,22417 -148069,O=S(=O)(Cc1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1,0,0.26928383,14288 -148070,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(CN2CCOCC2)c1,0,0.20804852,18025 -148072,O=C(Nc1cccc2cccnc12)c1cccc(N2C(=O)CCC2=O)c1,0,0.38974163,9239 -148078,O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cccc2ccccc12,0,0.2611461,14729 -148080,NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.12625083,24186 -148081,O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C1CCCO1,0,0.3237418,11748 -148083,CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1,0,0.3240235,11737 -148089,Cc1nnc(NCCN2CCOCC2)[nH]c1=O,0,0.094135486,26628 -148091,c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.33819026,11156 -148092,Cc1cc(NC(=O)Cc2cccs2)nn1CC(=O)NCc1ccco1,0,0.118848816,24728 -148097,CC12CCC(C(=O)Nc3cccnc3)(CC1=O)C2(C)C,0,0.20643897,18155 -148100,c1ccc(CCc2nc(-c3ccncc3)no2)cc1,0,0.124178156,24353 -148105,Cc1nc(NC(=O)c2csc3ccccc23)sc1C,0,0.6596859,2873 -148112,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccn2)CC1,0,0.10907959,25522 -148115,Cc1noc(C)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.14332624,22909 -148118,O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.21220346,17744 -148119,Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1,0,0.41754717,8306 -148121,O=C(NCCCN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2,0,0.11717339,24882 -148127,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1,0,0.5290797,5477 -148132,c1ccc(CCCc2nc(-c3ccccn3)no2)cc1,0,0.19219027,19125 -148135,O=C(Oc1ccccc1)c1cccc(COC(=O)c2cnccn2)c1,0,0.12423601,24345 -148138,O=C1CCC(=O)N1OCCCCOc1ccccc1,0,0.17464972,20424 -148142,CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1,1,0.67117393,2680 -148144,O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.20788832,18034 -148146,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,0,0.09110809,26813 -148151,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.050112396,28849 -148154,OCCN(Cc1ccccc1)CC1CC2C=CC1C2,0,0.4940459,6328 -148160,CS(=O)(=O)N1CCc2cc(C(=O)N3CCOCC3)ccc21,0,0.046037525,28941 -148161,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2,0,0.3115226,12311 -148164,Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2,0,0.35287085,10586 -148166,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5ccncc5)cc4)CC3)C2=O)cc1,0,0.1846268,19701 -148170,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2cccnc2)no1,0,0.2455513,15644 -148175,Cc1ccc2c(c1)CCCN2C(=O)c1ccoc1C,0,0.26235512,14671 -148177,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,0,0.2792377,13768 -148183,O=S(=O)(CC(CN1CCCC1)N1CCCC1)c1ccc2ccccc2c1,1,0.33046615,11464 -148186,O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,0,0.39218405,9138 -148189,Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1,0,0.18344557,19772 -148192,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1,0,0.3400484,11081 -148195,Brc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCCO4)nn12,1,0.49785313,6240 -148197,O=C(NC1=NCCS1)C12CC3CC(C1)CC(C(=O)NC1=NCCS1)(C3)C2,0,0.14723597,22578 -148220,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1,0,0.51128656,5910 -148223,Cc1noc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.38858974,9280 -148233,Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.15079242,22277 -148237,C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1sc(N)nc1C,0,0.21677977,17444 -148246,CCSc1nnc(NC(=O)c2cc(C)on2)s1,0,0.33034596,11473 -148248,CC1(C)CC(=O)c2cc(C(=O)Nn3cnnc3)c(=O)n(-c3ccccc3)c2C1,0,0.18693565,19519 -148249,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,0,0.10300802,25948 -148250,O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)N1CCOCC1,0,0.085238405,27202 -148253,Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1,0,0.82981986,549 -148266,Nc1ncnc2nc(Sc3ccc(Cl)cc3)[nH]c12,0,0.7147577,2000 -148268,O=C(Cc1cccs1)N1CCC2(CC1)OCCO2,0,0.16033082,21557 -148269,Cc1nn(CCCNC(=O)C2CCCO2)cc1Br,0,0.14208232,23015 -148273,c1ccc(-c2cc(-c3nn4c(-c5ccco5)nnc4s3)c3ccccc3n2)cc1,0,0.8411715,453 -148275,O=C1CCCN1CCC1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.20115186,18509 -148276,Cc1cn(C2CC3OCC3O2)c(=O)[nH]c1=O,0,0.13576365,23484 -148278,Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12,0,0.113509424,25163 -148279,Cn1cccc1-c1nc2ccc(NC(=O)c3ccco3)cc2[nH]1,0,0.5261054,5547 -148281,Cc1sc2nc(-c3ccco3)oc(=O)c2c1C,0,0.48997024,6401 -148282,Cc1cc(C)nc(NC(=O)CSc2ccccn2)n1,0,0.14384747,22856 -148288,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCSCC1,0,0.3335421,11334 -148289,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1,0,0.4403037,7635 -148291,O=C(CCS(=O)(=O)Cc1ccccc1)NCc1ccco1,0,0.15264645,22143 -148306,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.37068215,9931 -148307,O=c1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.17048283,20754 -148309,Cc1cc(C(=O)NCCCc2ccccc2)no1,0,0.21380451,17635 -148310,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCCC2,0,0.41126892,8499 -148311,O=C(CN1CCOCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCOCC3)cc2)cc1,0,0.20412263,18319 -148314,O=C1NC(=O)C(CCc2ccncc2)(c2ccccc2)C(=O)N1,0,0.14397854,22843 -148315,Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)s1,1,0.08047011,27517 -148316,c1ccc(-c2ccccc2OCCn2cncn2)cc1,0,0.30939668,12393 -148319,O=S(=O)(NCC1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NCC4CCCO4)cc3c2c1,0,0.23206447,16487 -148320,O=C(NCCCCC(NC(=O)C1CCCCC1)C(=O)O)c1ccccc1,0,0.1058627,25746 -148323,c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1,0,0.22810614,16738 -148325,COc1ccc(CCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1OC,0,0.21887873,17306 -148329,O=c1[nH]c(N2CCc3ccccc32)nc2c1CCCC2,0,0.42563522,8061 -148330,O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1,0,0.11566828,24995 -148337,Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,0,0.18521598,19652 -148345,Cn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.14306048,22935 -148347,CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1,0,0.7729618,1174 -148353,COc1ccc2c(c1)N(C(=O)CSc1n[nH]c(C)n1)C(C)(C)C=C2C,0,0.35735536,10425 -148354,O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCOCC1,0,0.071607456,27993 -148358,CC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1,0,0.13634223,23453 -148361,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1,0,0.2446801,15694 -148362,Cc1cc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)no1,0,0.33061257,11456 -148364,O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.13804373,23318 -148368,Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1,0,0.5006968,6177 -148373,CS(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,0,0.17728548,20218 -148374,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)c(-n3nc4ccccc4n3)cc2O)cc1,0,0.6207607,3584 -148383,c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1,0,0.15069595,22285 -148385,CSc1nc(N2CCOCC2)c2c(c1C#N)CCCCC2,0,0.28884393,13302 -148401,CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N,0,0.6586017,2892 -148404,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)C1CCCO1,0,0.29173827,13164 -148412,COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2,0,0.7418025,1567 -148418,Cc1nc(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)n[nH]1,0,0.41364223,8420 -148423,CN1CCN(S(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.35030863,10684 -148426,Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1,0,0.5865877,4258 -148431,O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1cccnc1,1,0.5651905,4690 -148436,CCOc1ccccc1-c1nnc(SCC(=O)NC2CC3CCC2C3)n1CC,0,0.13722402,23384 -148437,O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.20816478,18017 -148443,Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1,0,0.17873444,20119 -148460,COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(C)on1,0,0.26987928,14260 -148464,Cc1cc(C(=O)NCCCN2CCCC2=O)no1,0,0.11778267,24820 -148465,CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1,0,0.22645764,16849 -148467,O=C1CC(N2CCOCC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.21057025,17837 -148470,Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2,0,0.7484512,1476 -148472,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3csc4ccccc34)cc2)CC1,0,0.2928232,13115 -148474,CCC(C(=O)Nc1ccccc1C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O,0,0.17809543,20165 -148475,O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccc2c(c1)OCO2,0,0.08588677,27160 -148482,COc1ccc(Nc2nc(N3CCCC3)nc3ccccc23)c(OC)c1,1,0.6145178,3704 -148489,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(C)o1,0,0.19645306,18823 -148491,CCOC(=O)/C=C1\Nc2ccccc2SC1=O,0,0.357238,10426 -148492,CCOC(=O)C1C(=O)NC(N2CCOCC2)=NC1c1ccco1,0,0.13062698,23862 -148496,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.11048139,25394 -148501,COC(=O)c1sccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.0981877,26328 -148512,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3cccs3)ccc2O1,0,0.16768241,20982 -148513,O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1cccnc1,0,0.15699965,21813 -148515,CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCOCC1,0,0.28214383,13625 -148524,N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1,0,0.377412,9678 -148529,Cc1cc(NC(=O)CSC2=NCCS2)no1,0,0.14050628,23122 -148532,Nc1nnc(CCC2CCCCC2)s1,0,0.2382536,16097 -148534,N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)NCc1ccco1,0,0.32943454,11496 -148539,CN(C)c1nc(N)nc(Cn2ccnc2)n1,0,0.27712354,13880 -148543,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,0,0.32784328,11579 -148544,CCc1nnc(NC(=O)OCc2ccccc2)s1,0,0.29451558,13034 -148545,Cc1cc2c(cc1C)NC1(C(=O)Nc3ccccc31)C1=C(CC(C)(C)CC1=O)N2,0,0.26749605,14398 -148564,CCOC(=O)N1CCN(C(=O)c2cc(-n3cnnc3)ccc2Cl)CC1,0,0.14059393,23115 -148567,O=C(c1cccnc1)N(Cc1ccccc1)c1ccccc1,0,0.17403418,20484 -148569,O=C(Nc1cccnc1)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.22915757,16668 -148570,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,0,0.15249234,22156 -148573,O=C(O)C1CCCCC1C(=O)NCCCc1ccccc1,0,0.12802218,24070 -148574,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccs2)cc1,0,0.33714557,11193 -148575,CC1(C)NC(=O)N(CC(O)CNC23CC4CC(CC(C4)C2)C3)C1=O,0,0.2104171,17848 -148577,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2,0,0.11362012,25151 -148588,Cc1noc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18276586,19821 -148591,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15258154,22148 -148595,O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1,0,0.118419886,24766 -148596,Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1,0,0.081328236,27453 -148598,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.08828443,27007 -148602,Nc1ncnc2c1ncn2CCNCCc1ccccc1,0,0.31171513,12305 -148605,O=C1CC(C(=O)NCc2ccccc2)N=C(N2CCCCC2)N1,0,0.16590309,21130 -148616,O=C1CC(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1,0,0.3202337,11919 -148646,O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1,0,0.08472736,27240 -148651,CC1(C)CC(CCNC(=O)c2ccco2)CC(C)(C)N1,0,0.15604413,21895 -148657,Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)sc1-c1ccccc1,0,0.19772609,18749 -148662,NC(=O)C1CCN(C(=S)c2cccs2)CC1,0,0.1703334,20770 -148665,CC(=O)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1,0,0.15798326,21728 -148668,COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.58108795,4369 -148673,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,0,0.1575584,21765 -148675,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.073561735,27899 -148676,O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCC1,0,0.40509397,8708 -148680,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.054553993,28707 -148685,CSc1nsc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.09677062,26432 -148687,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21,0,0.3199155,11938 -148703,Cc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCOCC2)cc1,0,0.2906864,13214 -148708,Cn1nc(C(=O)N2CCCC2)c2ccccc2c1=O,0,0.044331092,28981 -148710,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccco2)c(C)n1[O-],0,0.56937927,4611 -148712,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(C)CC2)cc1,0,0.091474354,26791 -148714,O=C(c1nc2ncccn2n1)N1CCc2ccccc2C1,0,0.04136818,29048 -148715,COc1ccccc1S(=O)(=O)n1cc(Cc2ccccc2)c(N)n1,0,0.31942487,11955 -148720,CC12CCC(C(=O)NC3CCCC3)(CC1=O)C2(C)C,0,0.24756368,15523 -148721,O=C(NCc1cccnc1)c1ccccn1,0,0.113680765,25143 -148728,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.102552816,25989 -148730,N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2,1,0.36731926,10052 -148733,OC(COc1ccc(OCc2ccccc2)cc1)CN1CCOCC1,1,0.2258417,16884 -148736,O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.19905004,18659 -148749,Cc1oc(CSCC2CCCO2)cc1C(=O)O,0,0.13307898,23693 -148756,CCc1cc(C(=O)OC)c(NC(=O)CC2NCCNC2=O)s1,0,0.25162065,15289 -148763,COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)N1CCCC1,0,0.11045304,25397 -148765,O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.31897554,11975 -148766,Nc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1,0,0.13690843,23403 -148768,O=C(O)c1ccccc1SCc1ccc2c(c1)OCO2,0,0.147999,22501 -148774,c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1,0,0.36340234,10173 -148775,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1,0,0.07160676,27994 -148777,CC1(C)CC(C#N)(N2CCOCC2)CCO1,0,0.24003427,15980 -148783,O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.15929683,21634 -148784,O=C1c2cccnc2C(=O)N1Cc1ccc2c(c1)OCO2,0,0.26767808,14385 -148792,CC1(C)NC(=O)N(CCOCCOc2cccc(Oc3ccccc3)c2)C1=O,0,0.33383545,11327 -148793,O=C1CC(C(=O)Nc2ccccc2)N=C(N2CCOCC2)N1,0,0.12994985,23921 -148796,CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,0,0.11984905,24654 -148799,O=C(CCSCCC(=O)N1CCCC1)N1CCCC1,0,0.107517704,25632 -148805,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1,1,0.2274174,16790 -148808,Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12,0,0.19774091,18748 -148811,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCCCn1ccnc1,0,0.50059634,6179 -148818,Cc1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)nn1C,0,0.2435621,15749 -148823,O=C(N1CCOCC1)N1c2ccccc2CC(N2CCOCC2)c2ccccc21,0,0.12165793,24544 -148835,c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12,0,0.39232418,9131 -148840,Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCCC1,0,0.34656364,10818 -148842,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2,0,0.52144146,5644 -148850,c1ncn(CCOc2ccc3c(c2)CCC3)n1,0,0.23763192,16140 -148851,CN1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1,0,0.39573136,9024 -148855,O=C(CCc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.31762242,12036 -148857,CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1,0,0.11831497,24771 -148858,COC(=O)c1cc(-c2c[nH]c3ccccc23)n[nH]1,0,0.33863333,11136 -148866,CN(C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1,0,0.3839125,9443 -148876,O=C(Cc1ccccc1)NCCCN1CCN(CCCNC(=O)Cc2ccccc2)CC1,0,0.2353716,16286 -148877,c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1,0,0.25179234,15271 -148883,O=C1C(=O)N(CCN2CCOCC2)C(c2ccncc2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.06061451,28503 -148886,CCn1nccc1C(=O)NC1=C(C#N)CCC1,0,0.26789886,14367 -148891,Oc1c(-c2cc(-c3ccco3)[nH]n2)ccc2ccccc12,0,0.81776804,661 -148897,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ncccn2n1,0,0.023229085,29233 -148898,O=C(CCC1COc2ccccc2O1)NCc1ccco1,0,0.20871852,17981 -148899,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2Cl)n1,0,0.14881012,22443 -148904,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1noc2c1CCCC2,0,0.060910467,28487 -148906,O=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.42370418,8115 -148907,CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O,0,0.2967761,12934 -148909,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(CC1=O)C2(C)C,0,0.18952373,19339 -148910,Cc1nnc(N2CCc3ccccc3C2)[nH]c1=O,0,0.13279366,23709 -148912,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.078899,27604 -148914,CC(=O)N1C(c2ccccc2)CC(=O)OC1c1ccc2c(c1)OCO2,0,0.1687586,20888 -148917,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(=S)[nH]c2c1,0,0.21067728,17831 -148927,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1CCc1ccccc1,0,0.31521055,12152 -148928,Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1,0,0.6656091,2775 -148933,c1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1,0,0.5845128,4306 -148942,Cn1c(Cc2csc(N)n2)nnc1SC/C=C/c1ccccc1,0,0.43870968,7676 -148947,O=c1c2ccccc2nc2n1-c1ccccc1CCC2,0,0.4580039,7173 -148948,Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,0,0.277323,13870 -148949,Cc1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1,0,0.32173866,11846 -148951,O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)NCc1ccco1,0,0.40022504,8866 -148952,Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1,0,0.34568486,10855 -148953,O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1,0,0.29092664,13199 -148960,COc1ccc(NC(=O)CCC2COc3ccccc3O2)c(OC)c1,0,0.25486502,15078 -148961,O=C(NC1CC1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.1599658,21578 -148962,O=C(Nc1cccnc1)C1OCCc2ccccc21,0,0.21956208,17258 -148967,COCc1cc(C)nc2sc(C(=O)N3CCCC3)c(N)c12,0,0.41348875,8422 -148969,CC(=O)c1n[nH]nc1Nc1nc(C)cc(C)n1,0,0.11094966,25366 -148970,CN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1,0,0.46249065,7056 -148971,O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,0,0.25351712,15154 -148973,O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1,0,0.2049935,18263 -148976,On1onc2c3cc(-c4ccccc4)nc3ccc21,1,0.6736256,2635 -148986,O=C(Nc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)n1)C1CC2CCCC(C1)C2=O,0,0.07867386,27623 -148989,O=C(N1CCOCC1)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1,0,0.10754745,25631 -148991,CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1,0,0.17562018,20342 -148996,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCN2CCN(C)CC2)cc1,0,0.14852764,22467 -148999,O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2,0,0.57347095,4524 -149000,O=S1(=O)NC(=NC2CCCCCC2)c2ccccc21,0,0.27207756,14129 -149001,CN1CCN(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)CC1,0,0.108463034,25564 -149010,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccs1,0,0.29093885,13196 -149011,O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.2075656,18068 -149023,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,0,0.33486623,11285 -149038,Cc1c(C(=O)NC2CCCCC2)oc2c1C(=O)CC(C)(C)C2,0,0.13088001,23851 -149040,CSc1nsc(SCC(=O)Oc2ccc(NC(C)=O)cc2)n1,0,0.23965944,16013 -149048,Cc1nc2cc(-c3ccccc3)ccc2o1,0,0.50971067,5954 -149049,Cc1ccc(NC(C(N)=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.18476957,19690 -149052,O=C(NCc1ccc(N2CCCC2=O)cc1)NC1CCCCC1,0,0.13447642,23601 -149057,Cc1cc(C(=O)NCCCN2CCCC2=O)cs1,0,0.13368171,23656 -149062,O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2,1,0.70088774,2205 -149065,Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1,0,0.40313873,8758 -149071,O=C(CN1CCOCC1)NCCNC(=O)CN1CCOCC1,0,0.09449551,26593 -149084,COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,0,0.47098476,6841 -149085,CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2c1C,0,0.27136526,14162 -149092,Cc1nc2cc(NC(=O)N(C)c3ccc4ccccc4c3)ccc2o1,0,0.616984,3662 -149093,CN1CCC(O)(c2ccccc2)C2CCCC21,0,0.20846504,18002 -149094,Cc1noc(C)c1C(=O)NCCCN1CCCC1=O,0,0.10862752,25554 -149096,CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1,0,0.44688672,7464 -149097,CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.22410443,16979 -149098,Cn1ncc(C#N)c1/N=C/N1CCCCC1,0,0.23205908,16489 -149103,Cc1cc(NS(=O)(=O)Cc2ccccc2)no1,0,0.15799527,21726 -149109,Brc1cc2c(cc1COc1ccc(-c3nn[nH]n3)cc1)OCO2,0,0.27676705,13901 -149110,O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1,0,0.25245252,15240 -149113,O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2,0,0.3827006,9478 -149114,O=C(Nc1ccc2c(c1)OCCO2)C1CCC1,0,0.24284437,15799 -149122,Cc1cc(C(=O)Nc2cccnc2)cs1,0,0.25047708,15355 -149125,O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1,0,0.25721794,14951 -149130,CCc1nc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)no1,0,0.35228947,10614 -149133,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.26076114,14752 -149136,O=C(Nc1cnccn1)c1ccncc1,0,0.17421257,20469 -149137,O=S1(=O)CCC(NS(=O)(=O)/C=C/c2ccccc2)C1,0,0.25943244,14831 -149143,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1,0,0.3417133,11003 -149146,O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1Cc1ccccc1,0,0.23724121,16164 -149149,Cc1c(N=CN2CCOCC2)c(=O)n(C)c(=O)n1C,0,0.18012722,20019 -149155,Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O,0,0.22306056,17039 -149156,Nc1ncnc2c1ncn2CCN1CCCCC1,0,0.2694902,14279 -149165,O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1,0,0.46471074,6991 -149169,CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1,0,0.6017706,3958 -149180,O=C(CS(=O)(=O)Cc1ccccc1)NCC1CCCO1,0,0.10228494,26021 -149184,COc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1,0,0.27351308,14059 -149186,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2,0,0.22226235,17085 -149187,Cc1nnc(NC2CCCCC2)[nH]c1=O,0,0.1162442,24947 -149191,O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1,0,0.10131438,26092 -149193,O=C(Oc1cccc2c(OC(=O)N3CCOCC3)cccc12)N1CCOCC1,0,0.091430224,26795 -149194,C=C1CSc2nc(=O)c3c(C)c(C)sc3n21,0,0.37966445,9584 -149198,Cc1ccnc(NC(=O)CCC2CCCCC2)c1,0,0.25336176,15172 -149199,Cc1cc(C(=O)NC(C)c2ccncc2)no1,0,0.11792681,24801 -149201,O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4447551,7526 -149203,Cc1cc(C(=O)Nc2ccccn2)no1,0,0.21174008,17773 -149208,CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1,0,0.29600897,12972 -149212,O=S(=O)(NCc1ccncc1)c1ccc(Br)s1,0,0.24645452,15578 -149215,CCOC(=O)c1c(C)[nH]c(NC(=O)N2CCOCC2)c1C,0,0.11534481,25020 -149222,Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2NC(=O)c2ccco2)cc1C,0,0.66130835,2847 -149223,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.14957313,22367 -149224,NC1=NC(=O)CC(C(=O)NCc2ccccc2)S1,0,0.15401863,22029 -149227,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15310095,22095 -149228,O=C(NCc1cccs1)c1cnn2cccnc12,0,0.18332683,19784 -149236,COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1,1,0.79068434,963 -149246,Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21,0,0.1417692,23039 -149247,O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCC1,0,0.35976762,10319 -149249,Cc1n[nH]c(=O)nc1N1CCN(c2ccccc2)CC1,0,0.1691936,20858 -149250,COc1ccc(S(=O)(=O)NCCSCc2cccs2)cc1,0,0.31123325,12318 -149251,O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.3880633,9302 -149255,O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1,0,0.23149304,16520 -149257,Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1,0,0.30732667,12475 -149269,c1ccc(CCc2nc(-c3ccccn3)no2)cc1,0,0.191691,19169 -149272,O=C(Nc1cccc2ncccc12)c1cc2ccccc2o1,0,0.6828875,2495 -149278,CC1(CC(=O)O)C(=O)N=C2C=CC=CN21,0,0.15009333,22326 -149279,Clc1ccc2c(N3CCCC3)ccnc2c1,0,0.4552706,7239 -149280,CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.16525815,21184 -149284,COc1ccc(O)c(-c2cn[nH]c2-c2cccs2)c1,0,0.63041925,3384 -149286,C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1,0,0.22865905,16703 -149290,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.09843168,26309 -149292,COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1,0,0.21694311,17433 -149294,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(N)s2)cc1,0,0.4768803,6708 -149296,O=C(C1CCCCC1)N(Cc1ccccc1)c1ccccn1,0,0.25053388,15350 -149300,OCc1nc2ccccc2n1CC(O)Cn1ccc2ccccc21,0,0.4908749,6384 -149314,O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,0,0.27395374,14036 -149315,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1,0,0.28908008,13289 -149319,Cc1cc(C)c2c(CC(=O)N(CCC#N)Cc3cccnc3)coc2c1,0,0.35145834,10640 -149321,S=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1,0,0.17748488,20204 -149323,O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccn1,0,0.3131253,12238 -149328,O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccccn2)no1,0,0.28470173,13495 -149334,O=C(c1ccccc1)c1ccccc1C(=O)N1CCCC1,0,0.080170274,27538 -149343,O=C(Nn1cnnc1)c1ccccc1CCc1ccccc1,0,0.15944462,21621 -149354,CCOC(=O)c1cc(NC(=O)N2CCOCC2)c(C)nc1C,0,0.078321286,27640 -149362,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc2C1,0,0.15175822,22210 -149364,N#CC1=C(N)Oc2cc(N)ccc2C1C1CCCCC1,1,0.55266094,4954 -149365,COc1cc2c(cc1NCc1ccccn1)oc1ccccc12,1,0.55755115,4872 -149368,CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1,0,0.4213267,8184 -149369,Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1,0,0.23566508,16274 -149373,O=C(Nc1ccc2ccccc2c1)c1cnccn1,0,0.3027504,12675 -149376,Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1,0,0.20941105,17927 -149377,Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12,0,0.12742719,24101 -149385,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O,0,0.24070854,15941 -149389,Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21,0,0.1770729,20233 -149395,O=C(c1cccs1)N1CCN(C(=O)C2CCCO2)CC1,0,0.11416479,25108 -149397,Nc1ncnc2nc(SCCc3ccccc3)[nH]c12,0,0.40468237,8719 -149398,O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2ccccn2)CC1,0,0.7415988,1568 -149412,CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,0,0.22721916,16807 -149421,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CC4CCCO4)C3c3ccco3)ccc2O1,0,0.13204932,23764 -149422,O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1,0,0.26777014,14376 -149424,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1,0,0.68129003,2515 -149434,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1,0,0.13581313,23481 -149435,O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc2nsnc12,0,0.33229584,11382 -149452,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2,0,0.49300465,6348 -149453,CC(=O)c1c(N2CCN(C(=O)C3CCCO3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.2006768,18555 -149465,COC(=O)c1sccc1NC(=O)c1csc(C)c1,0,0.2535292,15150 -149467,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1,0,0.38047817,9553 -149471,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)NCc2ccco2)cc1,0,0.1310458,23838 -149472,CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2,0,0.4098734,8538 -149473,O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.25261658,15224 -149477,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1,0,0.5765414,4459 -149487,Cc1ccc(SCCC(=O)N2CCCC2)cc1,0,0.124651246,24312 -149490,Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1-n1cnnn1,0,0.1870861,19509 -149501,O=C(NCCCNC(=O)NC1CCCCC1)NC1CCCCC1,0,0.10892965,25539 -149505,Clc1cccc(Cl)c1Cn1cnc2c(N3CCCCCC3)ncnc21,0,0.7395936,1597 -149514,CCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,0,0.44188628,7599 -149516,O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCCCC1,0,0.09103668,26819 -149517,O=C1CCC(=O)N1CCC(c1ccc(F)cc1)c1ccco1,0,0.2630244,14634 -149520,CCN1C(=O)CC(N2CCC(C(=O)N3CCOCC3)CC2)C1=O,0,0.0443589,28980 -149526,S=c1oc(-c2ccncc2)nn1CCc1ccncc1,0,0.13384812,23644 -149534,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)n1,0,0.26761594,14390 -149535,O=C(Nc1cccnc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.45835972,7165 -149536,NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)CC1,0,0.054538492,28708 -149539,Cc1cc(C)nc(Nc2nc3ccccc3[nH]2)n1,0,0.33673128,11211 -149544,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C,0,0.14413036,22827 -149549,CSc1nsc(SCC(=O)N2CCCc3ccccc32)n1,0,0.19844843,18695 -149552,Cc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1,0,0.3595107,10338 -149554,Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1,0,0.77922994,1107 -149564,CC(=O)OC(C(=O)n1nc(C)cc1C)c1ccccc1,0,0.10714287,25657 -149566,c1ccc(-c2csc(Nc3cccnc3)n2)nc1,0,0.3118371,12299 -149570,Cn1c(SCc2nn[nH]n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.18391056,19746 -149573,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,0,0.22214402,17094 -149582,O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2)c1ccco1,0,0.4711295,6838 -149586,O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.5930655,4129 -149589,O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1,0,0.13907431,23234 -149592,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCCCC2)CC1,0,0.07227994,27964 -149597,O=C(NCc1ccco1)Oc1ccccc1,0,0.24966879,15402 -149607,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2,0,0.13394721,23633 -149614,O=S(=O)(Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.29809093,12879 -149615,O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1,0,0.08036473,27524 -149616,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCc2ccccc21,0,0.17237231,20622 -149619,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1,0,0.073996186,27874 -149625,Cn1c(=O)c2ncn(CC(=O)NCCC3=CCCCC3)c2n(C)c1=O,0,0.077634454,27674 -149626,O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1,0,0.33606747,11238 -149628,COC(=O)c1sccc1NC(=O)c1csc2c1CCCC2,0,0.3118352,12300 -149630,O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,0,0.66689724,2757 -149635,O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1,0,0.56489915,4696 -149637,N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12,0,0.80292815,813 -149639,Cc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.2845669,13500 -149646,CCSc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)o1,0,0.5209369,5657 -149652,O=C(NCc1cccs1)c1ccc2c(c1)OCCO2,0,0.19294441,19071 -149660,Nc1nc2n(c1C(=O)c1ccccc1)CCC2,0,0.20509715,18257 -149667,Cc1occc1C(=O)N1CCC2(CC1)OCCO2,0,0.076399036,27747 -149674,O=c1[nH]c2sc3c(c2c2nncn12)CCCC3,0,0.10035997,26172 -149678,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)s1,0,0.24162936,15888 -149682,O=C(Nc1n[nH]c(C2CCCCC2)n1)C1CCCCC1,0,0.15648444,21853 -149697,O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21,0,0.28377652,13535 -149700,CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N,1,0.7550626,1391 -149718,c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.2962098,12964 -149720,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O,0,0.11753052,24847 -149724,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)s1,0,0.08054053,27509 -149725,O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.3986868,8915 -149735,Cc1ccc2c(c1)n(S(=O)(=O)c1cccs1)c(=O)n2S(=O)(=O)c1ccsc1,0,0.30706006,12485 -149747,Cc1c(C(=O)N2CCCC2)nnn1-c1nonc1N,0,0.11830778,24774 -149750,O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCCCC1,0,0.06739494,28200 -149751,CCCc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)n1,0,0.42382497,8110 -149775,COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC,0,0.16407192,21285 -149779,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.19616726,18850 -149785,Cc1cc(C)nc(SC2CCOC2=O)n1,0,0.14598882,22680 -149789,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1,0,0.2578733,14914 -149790,CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1,0,0.2793203,13765 -149797,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.15607952,21890 -149798,O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1,0,0.5186343,5721 -149803,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)sc1-c1ccccc1,0,0.4362856,7738 -149805,Cc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1,0,0.124393426,24327 -149808,C=CCOc1ccc2ccccc2c1CNc1ncn[nH]1,0,0.21910061,17292 -149811,O=C(Cc1ccccc1)CC1(O)C(=O)Nc2ccccc21,0,0.24082913,15928 -149819,O=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1,0,0.10289553,25959 -149824,O=C(NCc1cccs1)c1nn2cccnc2c1Cl,0,0.18434724,19727 -149826,Cc1ccc(CNc2ccc3c(c2)OCO3)cc1,1,0.35289377,10583 -149827,Cc1cc(NC(=O)c2cccc(C(=O)Nc3cc(C)on3)n2)no1,0,0.39625615,8998 -149828,O=C(NCCNC(=O)C1CC2CCC1C2)C1CC2CCC1C2,0,0.10705926,25660 -149832,CCOC(=O)c1c(N)c(C#N)c2n1CCCCC2,0,0.29368177,13077 -149835,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1,0,0.17417434,20475 -149836,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.41803142,8292 -149847,CC(=O)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1,0,0.3721841,9883 -149848,Cc1cc(C(=O)NC2CCCc3ccccc32)no1,0,0.35710198,10432 -149851,Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1,0,0.23471713,16330 -149852,CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N(C)C)n2)nn1,0,0.54089016,5221 -149853,O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2,0,0.20056877,18561 -149855,CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1,0,0.14040697,23127 -149858,Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O,0,0.13333064,23679 -149861,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,0,0.2636468,14597 -149862,FC(F)C(F)(F)C1=CC(c2cccs2)=NCCN1,0,0.33253643,11372 -149864,c1ccc(COc2cccc(CNn3cnnc3)c2)cc1,0,0.23135315,16530 -149869,COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12,0,0.12942462,23969 -149879,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,1,0.6472021,3076 -149883,O=C(CS(=O)(=O)Cc1ccccc1)Nc1cccnc1,0,0.14563341,22704 -149892,O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1,0,0.15408608,22020 -149895,c1ccc(-c2nnc(CN3CCC4(CC3)OCCO4)o2)cc1,0,0.0877456,27040 -149897,CCOC(=O)C1=C(C)NC(SCc2cc(=O)[nH][nH]2)=C(C#N)C1c1cccs1,0,0.52475905,5582 -149902,O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCCO3,0,0.46060318,7090 -149903,Cc1nc2[nH]onc2c2nccc(=O)c12,0,0.34116948,11020 -149904,Cc1cccc2c1nc(-c1ccccc1)n1nnnc21,0,0.57523006,4492 -149907,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1,0,0.26653516,14454 -149908,C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1,0,0.69546926,2289 -149914,O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,0,0.26950812,14277 -149915,Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21,0,0.78359574,1058 -149917,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)cc1,0,0.089345194,26944 -149919,O=C(Nc1cccnc1)c1ccccc1Oc1ccccc1,0,0.23495406,16312 -149921,COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1,0,0.3775074,9671 -149930,O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3,0,0.6629421,2830 -149931,Cc1cc(C(=O)Nc2ccon2)cs1,0,0.20762944,18065 -149932,O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1,0,0.22347096,17014 -149934,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2,0,0.21224147,17741 -149937,O=C(c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.2048892,18270 -149939,O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1,0,0.22036944,17201 -149940,N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2,0,0.6190484,3615 -149943,O=S(=O)(c1ccc(NC2CCCCC2)cc1)N1CCOCC1,0,0.3519163,10622 -149946,O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1,0,0.1854491,19637 -149948,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1,0,0.10663971,25693 -149961,O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1,0,0.077672705,27673 -149963,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O,0,0.11865079,24747 -149973,CN(C(=O)CCN1C(=O)C(C)(C)Nc2ccccc21)c1ccccc1,0,0.1730147,20566 -149975,O=C(CC1NC2CCCCC2NC1=O)Nc1ccc2c(c1)OCO2,0,0.068763666,28134 -149976,O=C(Nc1cccnc1)c1cnn2cccnc12,0,0.15447126,21996 -149979,O=C(CC12CC3CC(CC(C3)C1)C2)Nn1cnnc1,0,0.20367411,18353 -149980,CC(C)(C)c1cc(C(=O)NCc2cccnc2)ccn1,0,0.1919382,19149 -149982,O=C(O)C1C2CCC(C2)C1C(=O)Nc1nc2ccccc2s1,0,0.22732528,16799 -149986,CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1,0,0.1760147,20315 -149987,Cc1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)no1,0,0.19102858,19213 -149991,c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,0,0.2889318,13298 -149997,O=C(NC1CCCC1)C1CC1c1ccccc1,0,0.21446772,17596 -150011,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccncc2)no1,0,0.17226036,20631 -150013,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2cccnc12,0,0.3630284,10190 -150014,O=CN1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.23363139,16398 -150015,Cc1cnn(C(=S)NCCc2ccccc2)c1,0,0.17825353,20151 -150040,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccncc1,0,0.11812439,24787 -150041,COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)c1ccccc1,0,0.054171056,28727 -150043,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCOCC1,0,0.056915987,28627 -150048,CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br,0,0.3167104,12081 -150051,CN1CCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1,0,0.15386918,22038 -150059,O=C(C1CC(c2ccccc2O)=NO1)N1CCCC1,0,0.12091962,24594 -150060,Cc1ccc(-c2noc(CN(C(=O)CCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.29270935,13124 -150061,CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,0,0.25931364,14835 -150062,Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cnccn1,0,0.13414848,23620 -150064,Cc1ccc(NC(=O)CSCC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,0,0.38300905,9469 -150069,Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccco4)cc3)o2)cc1,0,0.62487006,3511 -150070,O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2,0,0.13451737,23597 -150075,O=S(=O)(Nc1ncn[nH]1)c1ccc2ccccc2c1,0,0.32871667,11538 -150078,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCC1=CCCCC1,0,0.095937364,26489 -150086,COc1ccc(C2(C(=O)NCC3CCCO3)CCOCC2)cc1,0,0.17720951,20224 -150088,O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.14118932,23075 -150092,Cc1nc2ccc(C(=O)N3CCSCC3)cc2s1,0,0.07082648,28041 -150101,CC1(C)NC(=O)N(CCCCOc2ccc3c(c2)CCC3)C1=O,0,0.2728659,14092 -150103,CSC1CCCCC1(O)CSc1nc2ccccc2o1,0,0.19851418,18690 -150114,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccco1,0,0.6408275,3189 -150122,CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,0,0.30790967,12452 -150124,Cc1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)n(C)n1,0,0.64203167,3174 -150130,COc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12,0,0.4255272,8063 -150131,O=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O,0,0.2551841,15054 -150139,Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,0,0.12446384,24322 -150140,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC,1,0.4480668,7431 -150142,Cn1c(=O)c2cn3c(c2n(C)c1=O)C(c1ccccc1)CC(c1ccccc1)=N3,0,0.5182361,5733 -150144,Cc1nc(NCc2ccco2)[nH]c(=O)c1CCC(C)C,0,0.20878366,17976 -150146,COC(=O)C(C(=O)N1CCN(C)CC1)C1CCCCCC1,0,0.12198772,24521 -150154,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)OCO2,0,0.06317413,28390 -150156,Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1,0,0.59809595,4035 -150157,O=C1CC(N2CCC(C(=O)N3CCCCC3)CC2)C(=O)N1,0,0.06464259,28332 -150160,Cc1nc2ccccc2c2nc(NC(=O)Cc3ccccc3)nn12,0,0.36824107,10025 -150162,CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S,0,0.26682127,14438 -150163,CC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2,0,0.106325984,25711 -150165,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)C1CCCCC1,0,0.06658555,28242 -150169,CC1(C)CC(CC(=O)Nc2ccccn2)C(=O)O1,0,0.13973254,23183 -150175,O=C(Nc1nccs1)c1ccc(CSc2nnnn2-c2ccccc2)cc1,0,0.22898962,16682 -150176,Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2,0,0.5660034,4669 -150179,Cc1cc(NC(=O)c2cc3ccccc3o2)cc(C)c1OCC(=O)N1CCOCC1,0,0.26082274,14746 -150183,Cc1nc2ccccc2c(=O)n1CCCn1ccnc1,0,0.22091176,17165 -150184,O=C(c1cnsn1)N1CCN(c2ccccc2)CC1,0,0.11759751,24837 -150191,O=c1[nH]c(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12,0,0.45748043,7185 -150192,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1,0,0.1924549,19110 -150197,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1,0,0.25669906,14978 -150198,Cc1cc(C)nc(N(C#N)CCOc2ccccc2)n1,0,0.2787181,13792 -150199,O=C(CSc1ncn(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1,0,0.11378334,25138 -150209,O=C(Nc1nccs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.19770102,18753 -150213,Nc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1,0,0.26072702,14755 -150217,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)c1cccs1,0,0.102582574,25985 -150222,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,0,0.08730442,27067 -150226,CCOC(=O)CN1C(=O)C(O)(C2CCc3ccccc3C2=O)c2ccccc21,0,0.17419232,20472 -150227,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCCCC2)c1,1,0.29147,13174 -150228,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.1589618,21656 -150234,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,1,0.4089441,8580 -150236,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.1572492,21792 -150245,O=C(c1ccc(N2CCNCC2)cc1)c1cccnc1,0,0.20469949,18286 -150246,CC1(C)Cc2nc3n[nH]c(N)c3cc2CO1,0,0.31769982,12030 -150249,CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCCN3,0,0.33157924,11406 -150252,Cc1cc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)no1,0,0.1991832,18652 -150257,Nc1nc2ccc(N3CCOCC3)cc2s1,0,0.2787161,13793 -150260,c1cncc(Nc2nc(-c3cccnc3)cs2)c1,0,0.33479384,11292 -150262,O=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1,0,0.06868755,28136 -150263,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.056093704,28659 -150264,COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.14325267,22914 -150270,CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1,0,0.6572159,2917 -150272,Nc1nc(COc2ccc3ccccc3c2)cs1,0,0.6385321,3229 -150277,S=C(NCC1CCCO1)n1nnc2ccccc21,0,0.15583585,21914 -150279,Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1,0,0.22586344,16883 -150281,Cc1c(NC(=O)CSc2nnnn2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.11120041,25350 -150284,CN1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.28678423,13396 -150287,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCOCC1,0,0.14336276,22906 -150297,C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1,0,0.20235981,18432 -150301,O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1,0,0.52856004,5489 -150306,O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccco1,0,0.07184518,27981 -150319,O=C(Oc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.13783562,23331 -150325,COc1ccc(-c2nnnn2CCc2ccccc2)cc1,0,0.32855514,11547 -150330,O=C(Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1)c1cc(F)c(F)cc1Cl,0,0.089790575,26906 -150334,O=C(Nn1cnnc1)c1ccccc1-c1ccccc1,0,0.30819714,12438 -150340,CC12CCC(C(=O)NCCCn3ccnc3)(OC1=O)C2(C)C,0,0.16372588,21316 -150341,Cc1ccc(C2CC(=O)Nc3sc(C(N)=O)c(N)c32)cc1,0,0.5869875,4252 -150342,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)C(C(F)F)CC(C(F)F)N3)c1C,0,0.22878118,16696 -150346,O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21,0,0.20418379,18316 -150356,COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.3234405,11763 -150371,O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1,0,0.13567035,23490 -150372,O=C(NCc1cccs1)c1ccccc1C(=O)NCc1cccs1,0,0.24380946,15737 -150378,Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.6107312,3771 -150397,O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1,0,0.041206982,29052 -150399,CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C,0,0.2804575,13708 -150401,COC(=O)Nc1ncc(CN2CCc3ccccc3C2)s1,0,0.3717904,9890 -150409,O=C(Cc1cccs1)NCc1cccs1,0,0.28235886,13613 -150410,O=C(CCS(=O)(=O)Cc1ccccc1)NC1CCCCC1,0,0.12505801,24275 -150419,CN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1,0,0.1202662,24628 -150424,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2,0,0.62412536,3526 -150425,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1,0,0.08415254,27275 -150427,O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1,0,0.19934714,18635 -150435,COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1,0,0.65397626,2960 -150440,CC1(C)C(=O)C2(C(=O)NCc3ccccc3)CCC1C2,0,0.1585349,21683 -150449,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1,0,0.23119038,16538 -150450,Cn1c(=O)c2c(nc(Oc3ccc(-c4ccccc4)cc3)n2C)n(C)c1=O,0,0.47563,6731 -150452,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1,0,0.40409663,8736 -150456,C=CCNc1nc(-c2c(C)nc3sccn23)cs1,0,0.31244156,12274 -150459,Cc1cc(C)nc(SCCC(=O)N2CCOCC2)n1,0,0.042801883,29018 -150465,O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.14639667,22638 -150474,O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1,0,0.08379918,27296 -150485,CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1,0,0.29274356,13121 -150494,O=C(Nc1nc(-c2ccccc2)ns1)c1cccs1,0,0.45852718,7161 -150495,CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N1,0,0.28972784,13259 -150501,c1csc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,0,0.21628624,17476 -150507,CC1CC(C)CN(Cc2nc(N)nc(Nc3ccc4ccccc4c3)n2)C1,1,0.60304177,3932 -150509,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1,0,0.54683316,5086 -150524,O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,0,0.21018441,17867 -150535,Cc1nn2c3cc(N4CCOCC4)ccc3nc2c2ccccc12,0,0.5557965,4904 -150540,c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1,0,0.29011145,13236 -150541,c1ncn(CCCCOc2ccc3c(c2)CCC3)n1,0,0.22172378,17124 -150547,O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1,0,0.18518436,19656 -150550,O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1,0,0.22562006,16897 -150555,Cc1cc(C)c2nc(C(F)(F)F)nc(NCCCN3CCCC3=O)c2c1,0,0.40823787,8613 -150561,CS(=O)(=O)N(CC(=O)NCc1cccnc1)Cc1ccc(Cl)cc1,0,0.111602224,25309 -150562,CSc1nc2c(ccc3ccccc32)o1,0,0.49854454,6217 -150564,CC1(C)CC2CC(C)(CN2c2ncnc3ccccc23)C1,0,0.21918482,17286 -150565,COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)NC1c1cc(C)ccc1C,0,0.27913466,13770 -150570,O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21,1,0.63468343,3292 -150571,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,0,0.63328344,3323 -150574,Cc1c(NC(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.12866528,24027 -150579,O=C(NCc1ccco1)C1OCCc2ccccc21,0,0.20689134,18123 -150584,O=C(CCC1CCCCC1)NCc1ccncc1,0,0.20938833,17929 -150586,O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1,0,0.17223021,20632 -150587,O=C(CCCCCN1C(=O)CCC1=O)Nc1ncn[nH]1,0,0.113335505,25179 -150590,c1ccc(-c2cc(N3CCCCC3)ncn2)cc1,0,0.34185895,10999 -150592,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2,0,0.09128361,26803 -150595,CSc1nsc(SCC(=O)N2CCc3ccccc32)n1,0,0.19791895,18738 -150597,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)OCO2,0,0.18194383,19885 -150607,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,0,0.36127207,10263 -150612,c1ccc(Cc2nnc3sc(-c4ccncc4)nn23)cc1,0,0.16940884,20838 -150615,Cc1c(C(=O)N2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.081068896,27473 -150629,Cc1nnc(-n2cnc3ccccc32)c2ccccc12,0,0.4111005,8501 -150631,c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1,1,0.4778104,6681 -150637,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.054575887,28706 -150638,CCn1c2ccccc2c2nn(C)c(=N)nc21,0,0.46187598,7068 -150643,Cc1cccnc1NCC(O)COc1ccccc1,0,0.1652972,21179 -150649,O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccccc3)n1)C2=O,0,0.3722357,9882 -150653,CCOC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)o1,0,0.44013214,7638 -150654,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc[nH]n12,0,0.22639757,16855 -150665,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.36843935,10015 -150666,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.3045181,12599 -150670,CN1C(=O)CC2(CC(=O)N(Cc3ccccc3)C2)C1=O,0,0.13980518,23178 -150671,CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,0,0.23929448,16037 -150675,N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccco1,0,0.41901687,8265 -150679,Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)cs1,0,0.27972677,13742 -150683,CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)CC1,0,0.16940424,20839 -150686,Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12,0,0.38174883,9511 -150692,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,0,0.21432577,17601 -150693,O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1,0,0.29811198,12876 -150697,COc1cc(OC)nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1,0,0.21017723,17868 -150698,Cc1nnc(Sc2nc3ccccc3o2)c2ccccc12,1,0.74272144,1558 -150703,O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1,0,0.122577555,24487 -150705,Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2,0,0.1798224,20048 -150710,Cc1nc(-c2ccccc2)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12,0,0.5375797,5299 -150711,O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14250505,22979 -150725,Cc1noc(C)c1C(=O)NC(C)C1CCCO1,0,0.14209157,23014 -150726,Cc1cc(C)nc(NC(=O)CSc2nnnn2-c2ccccc2)n1,0,0.14998326,22333 -150727,CC1=C(C(=O)Nc2ccccc2C)C2(CCCC2)C(C(N)=O)C(=O)N1,0,0.12898505,24007 -150730,CCCCC1CC1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.10033758,26175 -150733,S=c1[nH]nc(-c2ccncc2)n1Cc1ccco1,0,0.13726452,23380 -150735,COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cn1,0,0.5636188,4721 -150736,c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1,0,0.70090514,2204 -150739,O=C(Nc1ccncc1)C1COc2ccccc2O1,0,0.18415605,19736 -150743,O=C(Nc1ccc2nsnc2c1)c1cccs1,0,0.35164058,10631 -150744,O=C(NCC1CCCO1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.094359934,26605 -150747,COc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2,0,0.23441504,16347 -150749,Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1,0,0.3731442,9848 -150752,Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21,0,0.5211144,5654 -150753,CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1,0,0.25929466,14838 -150756,CN1C(=O)c2ccc(N3CCCC3)cc2C1=O,0,0.3129225,12247 -150759,Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1,0,0.21704015,17426 -150760,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCC1,0,0.13186349,23776 -150761,COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1,0,0.27342856,14065 -150762,Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1,0,0.6453569,3113 -150764,O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.6473042,3074 -150765,O=C(Cc1cccs1)N1CCN(C(=O)C2CCCO2)CC1,0,0.13366342,23658 -150766,C(=C/c1ccccc1)\CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.3282148,11565 -150767,O=C(c1nc2ccccc2s1)N1CCSCC1,0,0.16759782,20988 -150768,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.3626922,10206 -150773,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,0,0.46912467,6891 -150774,O=C(O)C1C2C=CC(C2)C1C(=O)OCc1ccccc1,0,0.16036564,21554 -150780,CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1,0,0.4442474,7536 -150783,O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13723335,23383 -150793,O=C(Cn1cnc2ccccc2c1=O)NCc1ccco1,0,0.16432765,21264 -150801,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1,0,0.25308192,15190 -150803,O=C(CN1CCCCC1)Nc1ccccc1NC(=O)CN1CCCCC1,0,0.15196703,22203 -150804,O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12,0,0.094547465,26586 -150807,CC1(C)CC(=O)C(C(c2ccco2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.31770226,12029 -150810,c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.14899631,22424 -150818,CCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.2642183,14560 -150826,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccs1,0,0.3389701,11121 -150829,CN1CCN(C(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)CC1,0,0.20974569,17899 -150831,COC(=O)C(C(=O)Nc1ncccn1)C1CCCCCC1,0,0.1344335,23606 -150833,O=C1c2ccccc2C(=O)N1CCCn1c(=O)oc2ccccc21,0,0.46667615,6942 -150839,O=C(NC1C=CS(=O)(=O)C1)c1sc2ccccc2c1Cl,0,0.24837655,15471 -150842,CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,0,0.10622655,25717 -150850,COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12,0,0.2001577,18590 -150854,O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1,0,0.40472153,8717 -150859,O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1,0,0.09831135,26319 -150865,O=C(Oc1cccc(Oc2ccccc2)c1)N1CCOCC1,0,0.13454963,23591 -150866,CCOC(=O)Cc1csc(NS(=O)(=O)Cc2ccccc2)n1,0,0.12475696,24300 -150867,Nc1nc(SCC(=O)NCC2CCCO2)n[nH]1,0,0.10527589,25790 -150877,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.117668964,24832 -150879,Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.3303824,11470 -150885,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,0,0.1898289,19313 -150887,O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1)c1ccccc1,0,0.14676154,22610 -150892,Cc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1,0,0.4740409,6776 -150894,O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc21,0,0.22501086,16927 -150900,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ncccn1,0,0.11346901,25169 -150901,O=c1[nH]nc(CSCc2ccccc2Cl)[nH]1,0,0.26688108,14435 -150903,Cn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccccc1,0,0.19635017,18832 -150910,CSc1nsc(SC)c1NC(=O)OCCc1ccccn1,0,0.21293847,17692 -150912,O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(Br)o1,0,0.307044,12486 -150913,O=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12382226,24385 -150927,Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1,0,0.3907654,9197 -150928,COC(=O)CSc1n[nH]c(-c2ccncc2)n1,0,0.12952419,23959 -150929,Cc1cnn(C(=O)c2oc3ccccc3c2C)c1,0,0.24406546,15724 -150933,Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1,0,0.9022004,98 -150934,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,0,0.094485946,26595 -150935,O=C(CN1CCCC1=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.0856235,27175 -150946,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1,0,0.4857726,6503 -150949,CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1,0,0.15869422,21675 -150951,c1ccc(Nc2ccccc2Nc2ccccn2)nc1,0,0.25126714,15310 -150957,O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2,0,0.3766068,9702 -150958,CCSc1nc2ccccc2n1Cc1nc(N)nc(N(C)C)n1,0,0.59159803,4155 -150969,Cn1nc(C(=O)NCC2CCCO2)c2ccccc2c1=O,0,0.08859882,26991 -150970,Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1,1,0.50385004,6098 -150976,O=C(CSc1ncn(-c2ccccc2)n1)N1CCc2ccccc21,0,0.2157364,17506 -150979,CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N,0,0.7377177,1626 -150985,Nc1nc2ccccc2n1CCN1CCCC1,0,0.25899073,14850 -150986,O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.3523524,10611 -150989,O=C(Nc1ccc(Cc2ccc(NC(=O)C3CC3)c(O)c2)cc1O)C1CC1,0,0.43417898,7797 -150996,COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N)n1)CC2,0,0.149206,22406 -150999,Cn1c(=O)n(C)c2cc(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)ccc21,0,0.3762763,9722 -151000,CCOC(=O)/C(C(N)=NCc1ccco1)=C(/O)c1ccccc1,0,0.33781305,11171 -151002,c1ccc2c3nnc4n(c-3nc2c1)CCCS4,0,0.33960775,11099 -151005,Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C,0,0.7852196,1033 -151007,O=C1CCC(=O)N1OCCOc1ccc2c(c1)CCC2,0,0.26060382,14763 -151011,O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.15381959,22043 -151016,c1ccc(CNn2nnnc2-c2ccccc2)cc1,0,0.30203962,12713 -151020,O=S(=O)(c1cccc2cccnc12)N1CCOCC1,0,0.16620114,21110 -151022,CCC1(C)Cc2c(c(=O)n(-c3ccccc3)c3ncnc(N)c23)CO1,0,0.4831868,6555 -151024,O=C(NCC12CC3CC(C1)CC(CNC(=O)N1CCCC1)(C3)C2)N1CCCC1,0,0.078823045,27617 -151026,c1ccc(Cn2nnnc2-c2ccco2)cc1,0,0.26968434,14266 -151030,Cc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2,0,0.163973,21295 -151036,O=C(Nc1sccc1C(=O)NCc1ccco1)c1cccnc1,0,0.1402839,23141 -151039,COC(=O)C(C(=O)NCC1CCCO1)C1CCCCCC1,0,0.12582427,24213 -151042,O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1,0,0.36579925,10096 -151043,O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)CCC1=O,0,0.19912268,18655 -151044,Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.20765497,18061 -151049,O=C(c1cccs1)N1CCCC(c2ccccc2)C1,0,0.15954372,21613 -151051,S=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1,0,0.16373904,21314 -151054,Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2,0,0.13205606,23763 -151055,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSC1CCCCC1,0,0.1273013,24113 -151058,Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21,0,0.1031141,25941 -151059,c1cc2c(cc1Oc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.36305562,10189 -151066,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.13725215,23382 -151072,CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1,0,0.28713822,13381 -151074,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1,0,0.47120172,6836 -151075,Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccs1,1,0.06260096,28411 -151080,Cc1ccc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2n1,0,0.14221476,23007 -151087,O=C(c1cccs1)N1CCC(c2ccccc2)C1,0,0.16856182,20903 -151090,O=C(CCN1CCCCC1)NCC1OCCc2ccccc21,0,0.18921457,19356 -151095,O=S(=O)(NCc1ccco1)N1CCCCCC1,0,0.19610387,18859 -151100,CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1,0,0.19702679,18802 -151101,c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1,0,0.1007847,26140 -151105,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2,0,0.15206322,22195 -151108,Cc1nc2cc(NC(=O)N3CCC(c4ccccc4)C3)ccc2n1C,0,0.30252516,12682 -151111,Cn1c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2n(C)c1=O,0,0.18039002,20005 -151113,Cc1c(C)[n+](=O)c(-c2cccs2)c(C)n1[O-],0,0.43443614,7793 -151117,Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O,0,0.18580587,19612 -151122,N#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1,0,0.30740094,12472 -151128,O=C(CSc1ncn[nH]1)NC1CC2CCC1C2,0,0.12338984,24416 -151133,COc1ccc(NC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.08780312,27036 -151135,Cc1cc(NC(=O)CCC2COc3ccccc3O2)no1,0,0.13001105,23916 -151136,Cc1sc2nc3n(c(=O)c2c1C)CCCS3,0,0.39904097,8899 -151137,Clc1ccc(OCCn2ccnc2)c2ccccc12,0,0.40142795,8818 -151139,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC,0,0.20867635,17986 -151143,Cc1ccc(C)n1NC(=O)c1ccco1,0,0.22187407,17111 -151145,CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CO1,0,0.5097538,5951 -151147,Cc1cc(=O)cc(C)n1-c1ccccc1N1CCOCC1,0,0.30693325,12495 -151150,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cn1,0,0.37481132,9787 -151151,Cn1c(=O)[nH]c(=O)c2c1ncn2CCN1CCOCC1,0,0.10448435,25847 -151154,Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O,0,0.20841663,18007 -151162,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.18114299,19951 -151167,Cc1nc2cc(NC(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n1C,0,0.44968098,7375 -151169,CCCn1nnnc1NCc1ccccc1OCc1cccs1,0,0.26452088,14543 -151172,COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2s1,0,0.7159338,1978 -151173,CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.16804738,20940 -151180,COc1ccc(C2(C(=O)NCCN3CCOCC3)CCOCC2)cc1,0,0.19537735,18911 -151187,CCOC(=O)C1(O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)n21,0,0.19969398,18620 -151195,CC12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1,0,0.39724955,8960 -151197,O=C(c1cc2ccccc2o1)c1cccs1,0,0.39885613,8904 -151198,O=C1CN(C(=O)CC2c3ccccc3-c3ccccc32)CC(=O)N1,0,0.20954856,17916 -151201,CCOC(=O)c1ccc(COc2nc3ccccc3nc2-c2ccccc2NC(C)=O)o1,0,0.7659213,1253 -151209,O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1,1,0.71590084,1979 -151211,O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1,0,0.092282094,26742 -151212,O=C(c1ccc(C23CC4CC(CC(C4)C2)C3)o1)N1CCOCC1,0,0.09543003,26530 -151213,O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1ccc2ccccc21,0,0.37016714,9950 -151216,CCOC(=O)c1sc(NCC2CCCO2)nc1C,0,0.3538339,10548 -151217,c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1,0,0.3525604,10598 -151222,CC(=O)N1CCN(CC(O)COc2ccc(OCc3ccccc3)cc2)CC1,0,0.09057135,26852 -151233,Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)no1,0,0.2550317,15067 -151235,COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.050523683,28846 -151238,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2,0,0.22803146,16748 -151242,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1,0,0.17420675,20470 -151244,O=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21,0,0.36827227,10021 -151245,CC1(C)CC(C(=O)Nc2nccs2)CCO1,0,0.1990126,18662 -151253,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.2660317,14480 -151256,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O,0,0.16070458,21534 -151257,COc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1,0,0.6783708,2563 -151267,N#C/C(=C(/O)CN1CCOCC1)c1nc2ccccc2s1,0,0.37609884,9733 -151271,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N1CCOCC1,0,0.033053692,29167 -151277,CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21,0,0.29516155,13009 -151278,O=C(NCCC1=CCCCC1)c1cnsn1,0,0.16469295,21232 -151281,CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1,0,0.20571508,18205 -151287,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2,0,0.22727396,16803 -151289,O=C(Nc1ccon1)C(Sc1ccccc1)c1ccccc1,0,0.39071244,9202 -151295,CC(NC(=O)C1CC=CCC1C(=O)O)C1CC2CCC1C2,0,0.077970475,27656 -151298,Cc1nnc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc12,0,0.18457703,19709 -151299,O=C(CSc1cccc2cccnc12)N1CCCC1,1,0.10730225,25644 -151301,c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.28702208,13387 -151304,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NC1CC1,0,0.20650935,18151 -151308,O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1)C1CC1,0,0.17801814,20172 -151309,O=C(NCc1ccoc1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.21215805,17748 -151310,O=S(=O)(Nc1cccc2ccccc12)N1CCCC1,1,0.1909815,19219 -151319,O=C(NCCCN1CCCC1=O)c1csc2ccccc12,0,0.15114886,22256 -151330,CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc(Cl)cc1,0,0.08207431,27400 -151339,CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2,0,0.17546068,20355 -151345,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2,0,0.1271968,24125 -151346,Cc1ccc(S(=O)(=O)NCCCNC(=O)N2CCOCC2)cc1,0,0.065749034,28280 -151347,OC1CCCCC1Sc1nc2ccccc2s1,0,0.3323118,11380 -151354,O=C(Nc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.41428587,8395 -151356,CCN1CCN(C(=O)Cc2coc3cc(C)cc(C)c23)CC1,0,0.3231052,11785 -151362,O=C(NCCCn1ccnc1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.124216415,24348 -151364,Cc1oc2c(c1C(=O)NCc1ccccc1)CCCC2,0,0.26088002,14742 -151366,CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.18778366,19456 -151370,CC1CN(C(=O)c2ccncc2)CC(C)O1,0,0.102467865,25998 -151373,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C,0,0.5356962,5339 -151378,COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1,0,0.15144505,22235 -151388,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13454068,23593 -151390,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09664161,26437 -151391,Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O,0,0.15688406,21819 -151399,Cc1cc(N2C(=O)CCC2=O)n(-c2ccccc2)n1,0,0.064389125,28340 -151402,Cn1c(=O)n(C)c(=O)n(CC(=O)N2CCCCC2)c1=O,0,0.055403333,28683 -151404,c1ccc(COc2ccc(CNn3cnnc3)cc2)cc1,0,0.25216872,15249 -151409,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.16265295,21384 -151417,COc1cccc2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)oc12,0,0.11166665,25302 -151419,O=C(Nc1cccc2ncccc12)c1cccnc1,0,0.25619727,15013 -151430,N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1,0,0.45677724,7208 -151438,COc1ccc2c(c1OC)C(=O)N(c1ccc3c(c1)CCC3)C2=O,0,0.6220828,3560 -151439,O=c1[nH]c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc12,0,0.61422944,3712 -151445,Cc1ccc(CCNc2ccccc2)c[n+]1[O-],0,0.32032314,11915 -151455,Cc1nc(C)n(CC(O)COc2ccc3c(c2)CCC3)n1,0,0.17579399,20326 -151458,Cn1nnc2cc(C(=O)NC3CCCCC3)ccc21,0,0.10494504,25814 -151465,Nc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.09611885,26478 -151470,Cc1ccc(C(=O)Nc2ccncc2)o1,0,0.21089669,17816 -151472,O=C(NCc1ccccn1)C(F)(F)C(F)(F)C(=O)NCc1ccccn1,0,0.14736326,22556 -151474,C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C,0,0.23369351,16393 -151477,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.30390996,12630 -151484,O=c1[nH]cnc2scc(C3COc4ccccc4O3)c12,0,0.44280708,7573 -151494,O=C(NCc1ccco1)c1cc2c(s1)CCCCC2,0,0.3834945,9454 -151496,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,0,0.20267022,18410 -151498,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,0,0.11253535,25230 -151504,Cc1cc(C(=O)NCc2cccnc2)cs1,0,0.21634893,17470 -151505,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.24820887,15477 -151506,Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1,0,0.30173895,12723 -151507,O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCCC1,0,0.22969517,16633 -151513,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1,0,0.10737666,25640 -151516,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,0,0.5631645,4736 -151517,O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccncc1,0,0.089670636,26916 -151520,N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2,0,0.19163261,19175 -151521,Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)no1,0,0.18204224,19873 -151528,Cc1cccnc1NC1=NCC(C)S1,0,0.1356809,23489 -151531,O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1,0,0.3296995,11487 -151539,Cn1c(=O)n(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.25028548,15368 -151544,COc1ccc(CC(=O)NC(C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.42417303,8100 -151548,O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1,0,0.08712777,27080 -151552,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2105007,17842 -151558,Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1,0,0.3224486,11813 -151563,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.19706558,18799 -151572,O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2,0,0.09450959,26588 -151573,O=C(NCc1ccccc1)c1cccnc1N1CCOCC1,0,0.20125797,18504 -151576,O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2,0,0.26060382,14764 -151583,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCCC3)cc2)c1C,0,0.1620324,21430 -151585,Cc1cc(Br)c2c(c1)=C(c1sc(N3CCCCCC3)nc1O)C(=O)N=2,0,0.7343184,1692 -151587,Cc1c(C(=O)Nn2cnnc2)oc2ccccc12,0,0.18823074,19431 -151590,O=C(NCc1ccccc1)NC(=O)c1ccncc1,0,0.092408076,26735 -151592,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1,0,0.58665484,4256 -151594,N#Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O,0,0.5086695,5983 -151600,O=C1CCC(c2ccccc2)N1C(=O)c1cccnc1,0,0.14853115,22465 -151612,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,0,0.29776642,12900 -151623,O=S(=O)(NCCSc1nnnn1-c1ccccc1)c1cccs1,0,0.2318704,16504 -151624,CCOC(=O)c1ccc(NC(=O)NCc2ccn(CC)n2)cc1,0,0.14105253,23081 -151626,CC1(C)CC(N(Cc2cccs2)C(=O)c2ccco2)CCO1,0,0.22173117,17122 -151630,c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCOCC1,1,0.8287184,563 -151631,CC(CCc1ccccc1)NCc1ccncc1,0,0.16827859,20918 -151632,O=C1CC(N(Cc2ccco2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.18876164,19388 -151645,c1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1,0,0.2962493,12959 -151646,O=C(Nc1nnc(C2CCCO2)s1)c1cccs1,0,0.26388088,14583 -151662,CCOC(=O)C1CCN(Cc2coc3ccc(Cl)cc3c2=O)CC1,0,0.27341634,14066 -151665,O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.38524175,9399 -151670,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cs1,0,0.21978527,17243 -151673,CC(C)(C)C1CCC(=O)C(C2(O)C(=O)Nc3ccccc32)C1,0,0.2788155,13789 -151675,CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2,0,0.17002638,20785 -151676,O=C(O)C1CCCCC1C(=O)NCCc1ccncc1,0,0.09797449,26351 -151678,Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1,0,0.3397288,11094 -151680,Cc1ncc(CSc2nnnn2-c2ccccc2)c(N)n1,0,0.3090576,12404 -151683,COc1cc2c(cc1OC)C(c1ccsc1)CC(=O)N2,0,0.5416064,5201 -151685,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cc1,0,0.05958887,28535 -151689,CC(Sc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.3907932,9196 -151693,O=C(c1csc2c1CCCC2)N1CCN(c2ncccn2)CC1,0,0.1845836,19706 -151697,CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3,0,0.26618478,14470 -151698,COC(=O)c1sccc1NC(=O)C1CC2CCC1C2,0,0.14968112,22360 -151711,O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1,0,0.21653229,17459 -151714,O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N([O-])C2CCCCC21,0,0.49655116,6265 -151716,O=C1CC(NC23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc2c(c1)OCO2,0,0.3698925,9957 -151717,S=C(c1ccc2c(c1)OCO2)N1CCCC1,0,0.17901495,20100 -151720,COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1,0,0.23600227,16254 -151721,COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1,0,0.08575685,27168 -151727,O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCOCC1,0,0.1446236,22794 -151735,O=C(CCSCCC(=O)NCC1CCCO1)NCC1CCCO1,0,0.118148066,24785 -151737,N#CC1=C(N)N=C(SCc2ccccc2)C(C(N)=O)C12CCCCC2,0,0.3185536,11992 -151741,Cc1occc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.07650709,27738 -151742,Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1,0,0.3684411,10014 -151743,N#Cc1ccccc1CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.568097,4633 -151746,Cc1c(C(=O)N2CCOCC2)oc2c1C(=O)CC(C)(C)C2,0,0.048410106,28887 -151747,O=C(N1CCOCC1)C1(c2ccccc2)CCCCC1,0,0.081177115,27464 -151748,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncn[nH]1,0,0.3157124,12127 -151750,O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.067074455,28224 -151758,Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21,0,0.089149915,26957 -151761,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1,0,0.17988393,20044 -151765,O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2,0,0.28560564,13450 -151766,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1,0,0.29154655,13168 -151767,O=C(c1cccnc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.27340907,14067 -151772,Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CC3CCC2C3)n1,0,0.21152546,17782 -151773,CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1,0,0.18017627,20016 -151779,Cc1sc2ncn(CCn3cnc4sc(C)c(C)c4c3=O)c(=O)c2c1C,0,0.382833,9474 -151785,Cc1nc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc2o1,0,0.24857989,15461 -151799,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12,0,0.20556244,18219 -151800,Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C,0,0.27668378,13906 -151804,O=C(CSc1nc(-c2ccccc2)cs1)NCc1ccco1,0,0.2573922,14940 -151816,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCCC1,0,0.10239438,26010 -151820,Cc1ccc(NC2CC(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1,0,0.49998772,6191 -151822,C=CCNc1nc(N2CCCC2)nc2ccccc12,0,0.33760777,11177 -151837,O=C(C1CCCO1)N1CCC2(CC1)OCCO2,0,0.11809113,24789 -151840,Cc1nc(C)n(C(=O)N(c2ccccc2)c2ccccc2)n1,0,0.21825944,17343 -151841,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)oc1ccccc12,0,0.5213828,5645 -151848,Cc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.20403555,18329 -151852,CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.120104216,24635 -151854,CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C,0,0.1926012,19102 -151855,Cn1nnc2cc(C(=O)NCc3ccco3)ccc21,0,0.10276667,25971 -151859,CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1,0,0.41944537,8244 -151860,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCC2)C1=O)C1CC1,0,0.09945887,26234 -151867,O=C(O)Cn1nnn(-c2ccccc2)c1=S,0,0.14963028,22364 -151868,O=S(=O)(NCc1ccco1)N1CCOCC1,0,0.17798012,20175 -151869,CC(=O)Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)COC(C)(C)C3,0,0.28200334,13637 -151875,Cc1nc(N)sc1-c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.10554466,25775 -151878,CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1,0,0.2904145,13224 -151884,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1,0,0.4485793,7415 -151890,O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1,0,0.492242,6359 -151901,Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1,0,0.65712595,2919 -151903,Cc1cc(NC(=O)c2cnn3cccnc23)nn1CC(=O)Nc1cccnc1,0,0.13143864,23816 -151904,O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1,0,0.32550243,11667 -151907,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1,0,0.061753795,28449 -151912,O=C(Nc1ncccn1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.22062841,17187 -151923,CN(C)CCNC(=O)Cn1nc(C(F)F)cc1C1CC1,0,0.09445743,26598 -151925,O=C(Oc1cccnc1)c1cc2ccccc2oc1=O,0,0.30475414,12595 -151927,O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,0,0.2925933,13128 -151930,c1coc(CNc2nc3ccccc3n2CCN2CCOCC2)c1,0,0.26803008,14359 -151932,O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,0,0.1654127,21165 -151933,Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3,0,0.7029053,2174 -151939,Cc1ccc(C)n1NC(=O)c1cccs1,0,0.27556768,13958 -151943,O=C(CCC1COc2ccccc2O1)Nc1cccnc1,0,0.18586002,19604 -151944,Cc1nc(CN2CCN(C(=O)NC3(c4ccccc4)CC3)CC2)cs1,0,0.12489777,24286 -151949,CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,0,0.55332875,4946 -151950,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.5723513,4553 -151959,Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1,0,0.44210812,7593 -151961,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.11890983,24722 -151967,O=C1CCCN1CCC1CCN(C(=O)Nc2ccccc2)CC1,0,0.11675541,24915 -151969,O=C(c1csc2ccccc12)n1cccn1,0,0.15792249,21734 -151976,c1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1,0,0.30689767,12497 -151977,O=C(COc1ccc2ccccc2c1Br)Nn1cnnc1,0,0.17477044,20412 -151985,Nc1ccc2c(c1)COc1ccccc1O2,0,0.41534397,8363 -151986,c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1,0,0.62978214,3400 -151990,O=c1[nH]c(N2CCOCC2)nc2ncn(Cc3ccccc3)c12,0,0.24326245,15772 -151992,O=c1c2ccccc2c2ccccc2c(=O)n1Cc1ccco1,0,0.5512369,4989 -151994,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)N1CCCC1,0,0.1350051,23555 -151997,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccnc1,0,0.09255805,26727 -151999,Cn1cc(/C(Cc2ccccc2)=N\O)c2ccccc21,0,0.38500428,9412 -152005,O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1,0,0.15635157,21864 -152006,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,0,0.26097935,14739 -152013,O=C1N/C(=C\c2ccccc2)c2ccccc21,1,0.69749284,2257 -152036,Cc1nc2nc(-c3cccnc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.4694908,6877 -152039,O=C(NCCCn1ccnc1)c1ccncc1,0,0.13690364,23404 -152046,O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1,0,0.14713226,22587 -152049,O=C(NCC1CCCO1)c1nn2cccnc2c1Cl,0,0.15469976,21992 -152055,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1,0,0.18516402,19660 -152070,Cn1c(Cc2cccs2)n[nH]c1=S,0,0.23419614,16359 -152072,Cc1nc2cc(NC(=O)NCc3ccco3)ccc2o1,0,0.27790707,13836 -152073,O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.317738,12027 -152093,CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1,0,0.5655584,4678 -152094,COC(=O)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1,0,0.37926227,9605 -152101,COc1ccc2nc(NC(=O)Cn3cnc4c(=O)n(C)c(=O)n(C)c43)sc2c1,0,0.17396894,20487 -152102,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)COC3=O)cc1C,0,0.35887846,10361 -152103,Cc1c(C2(O)C(=O)Nc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C,0,0.13403367,23626 -152105,O=C(CSc1nnc2sc3ccccc3n12)N1CCN(c2ccccc2)CC1,0,0.14605808,22673 -152107,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.1478037,22517 -152108,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1,0,0.22254919,17067 -152111,Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1C,1,0.26013505,14793 -152112,CC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2-c2ccccc2)C1c1ccccc1,0,0.5125881,5881 -152115,CCOC(=O)c1cc(NC(=O)N2CCCCC2)c(C)nc1C,0,0.10856603,25561 -152122,Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O,0,0.13352871,23667 -152128,C=CCn1c(N)c(C(=O)N2CCN(C)CC2)sc1=S,0,0.13185413,23778 -152143,O=C(NC(Cc1ccccc1)C(=O)NCc1ccccn1)c1ccco1,0,0.09731711,26394 -152145,O=C(Oc1ccccc1)c1cccc2cccnc12,0,0.43510613,7773 -152147,O=C(Nc1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCCO2)CC1,0,0.1076173,25625 -152149,Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.348885,10738 -152151,Cc1ncsc1CCSc1n[nH]c(=O)n1-c1ccccc1,0,0.2459017,15612 -152153,Cc1nnc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.13452643,23596 -152159,c1ccc(SCCOCCn2cncn2)cc1,0,0.23611525,16244 -152164,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2,0,0.13309461,23691 -152167,O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2,0,0.35300598,10575 -152169,Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,0,0.105865814,25745 -152172,O=C(Nn1cnnc1)c1cc2cc(Br)ccc2oc1=O,0,0.25955996,14828 -152175,CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1,0,0.1657636,21138 -152177,O=C(NC1=NC2CCCCC2N1)c1ccccc1,0,0.16057135,21540 -152181,Cc1cc(-c2ccccc2)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C,0,0.3701605,9951 -152183,O=C(c1csc2c1CCCC2)n1cccn1,0,0.19063304,19244 -152187,C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1,0,0.26103148,14735 -152193,FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1,0,0.38661608,9359 -152196,Nc1nc(-c2ccco2)nn1C(=O)c1cccnc1,0,0.1552676,21955 -152202,CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1,0,0.6458565,3100 -152204,O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1,0,0.81468505,698 -152209,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cnccn1,0,0.25967067,14822 -152212,Cc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccco2)cc1,0,0.23616709,16241 -152214,c1ccc(-c2ccccc2-c2nc(-c3ccncc3)no2)cc1,0,0.24070092,15942 -152216,Cc1csc2nc(=O)c3ccccc3n12,0,0.36650625,10074 -152220,O=C(NCc1ccccn1)C1COc2ccccc2O1,0,0.19891903,18667 -152222,Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12,0,0.24152873,15896 -152229,c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1,0,0.24710023,15541 -152235,O=c1nc(N2CCOCC2)ccn1Cc1ccc(Br)cc1,0,0.25729305,14946 -152238,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1OCc1ccccc1,0,0.38268554,9479 -152243,O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1,0,0.4012791,8822 -152258,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,0,0.13490865,23560 -152264,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCCC1,0,0.05690217,28628 -152272,CCn1c(O)c(C=NCc2cccs2)c(=O)[nH]c1=O,0,0.35583875,10488 -152273,c1ccc(-c2csc3ncn4nnnc4c23)cc1,0,0.3598764,10315 -152276,CCc1ccc(NC2=NC(C(=O)c3ccccc3)CC(=O)N2)cc1,0,0.3844855,9426 -152277,O=C1OCCC1Sc1nnc(-c2ccco2)o1,0,0.17127974,20695 -152279,CC12CCC(C(=O)NCc3cccnc3)(OC1=O)C2(C)C,0,0.17541689,20359 -152295,COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.11618856,24952 -152296,O=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18882994,19384 -152305,O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,1,0.16842246,20911 -152308,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1,0,0.09634525,26459 -152311,O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2,0,0.426719,8038 -152314,CS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,0,0.14465287,22789 -152319,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1,1,0.13962637,23196 -152320,COc1cc2ccccc2cc1C(=O)Nc1cccnc1,0,0.44412392,7543 -152325,Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)no1,0,0.07568306,27786 -152326,O=C(Nc1ccon1)c1csc2ccccc12,0,0.2520816,15255 -152328,O=C(Nc1ccon1)c1csc2c1CCCC2,0,0.24927668,15414 -152330,c1ccc(OCCCc2nc(-c3ccncc3)no2)cc1,0,0.121445306,24557 -152332,O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1,0,0.23264043,16448 -152336,COC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(C)=O)C(F)(F)F,0,0.14292206,22948 -152339,c1ccc2nc3c(nc2c1)CCc1nonc1-3,0,0.5064681,6035 -152340,CCOC(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1,0,0.18198627,19879 -152343,CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C,0,0.22558713,16899 -152347,O=C(c1ccccc1-c1ccccc1)N1CCCC1,0,0.17638376,20287 -152352,Cc1cc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)no1,0,0.4162576,8343 -152360,Cn1c(Cc2cccs2)nnc1SCc1nc2ccccc2[nH]1,0,0.32280475,11800 -152368,O=C(Cn1c(=S)nc2ccccn21)N1CCc2ccccc2C1,0,0.16228291,21413 -152369,O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.152666,22141 -152373,CC1=Nc2ccccc2NC(=O)C1Sc1nnc(C)s1,0,0.23791584,16118 -152386,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.6479814,3057 -152387,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.15904047,21652 -152401,O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,0,0.12254745,24489 -152405,Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.35694233,10443 -152424,c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1,0,0.34084243,11035 -152425,O=C(NCCCn1ccnc1)c1csc2ccccc12,0,0.19389002,19011 -152426,O=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1,0,0.5311139,5440 -152435,Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1,0,0.36513332,10116 -152436,c1ccc2c(Cn3nnc4ccccc43)cccc2c1,0,0.29275253,13120 -152438,O=C(N1CCCCC1)N1CCCN(C(=O)N2CCCCC2)CC1,0,0.10449997,25844 -152450,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1,0,0.21564859,17515 -152452,CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.18589368,19602 -152463,O=C(NC1CCCCC1)N1CCc2ccccc21,0,0.23227675,16474 -152473,O=C1CC(=O)N(c2ccccc2)c2ccccc21,0,0.39358354,9086 -152480,COc1cc(C(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)cc(OC)c1OC,0,0.16561744,21154 -152483,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.47801453,6675 -152486,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.10994833,25440 -152495,O=C(CCC1COc2ccccc2O1)N1CCCC1,0,0.10174463,26061 -152498,O=C(CC1COc2ccccc2O1)NC1CCCCC1,0,0.17042577,20760 -152510,CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O,0,0.27792698,13834 -152513,O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1,0,0.22898163,16683 -152524,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,1,0.73023665,1764 -152525,O=C(CCS(=O)(=O)Cc1ccccc1)NCC1CCCO1,0,0.10505982,25801 -152527,CCn1c(SCC(N)=O)nnc1-c1ccc2[nH]c(C)c(C)c2c1,0,0.25386268,15138 -152533,CCOC(=O)c1cc(C)n(-n2cnnc2)c1C,0,0.20028526,18580 -152534,Cc1cc(C(=O)N2CCCCCC2)cs1,0,0.115842275,24988 -152535,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1,0,0.16147082,21475 -152539,O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.15528825,21951 -152547,CC1(C)OC(=O)CC1C(=O)NCc1ccccc1,0,0.13779335,23335 -152549,Fc1ccc(-c2nnc(Cc3nnc(-c4ccc(F)cc4)o3)o2)cc1,0,0.6403084,3198 -152550,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)o1,0,0.36325026,10182 -152551,O=C(c1cnn2cccnc12)N1CCN(c2ccccc2)CC1,0,0.10945867,25485 -152556,Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cccc3)cc2)n1,0,0.2090881,17951 -152557,Cc1ccc(S(=O)(=O)CC(=O)N2CCCC2)cc1,0,0.1260902,24197 -152558,COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12,0,0.2975047,12911 -152564,C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1,0,0.19837584,18700 -152565,Cc1cc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)no1,0,0.17515343,20381 -152569,O=S(=O)(NC1CC2CCC1C2)c1ccc2c(c1)OCCO2,0,0.16563728,21149 -152570,FC(F)(F)c1cccc(OCCOCCn2cncn2)c1,0,0.22119994,17153 -152572,O=C(NCCn1cccc1)c1cccc2ccccc12,0,0.2286138,16707 -152573,O=C(NC1CCCCC1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.35005468,10691 -152576,O=C(CCSc1ccccc1)Nc1ncccn1,1,0.14857645,22462 -152582,CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.734783,1683 -152588,Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cs1,0,0.251881,15265 -152592,Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.13341105,23673 -152594,O=C(CC1NCCNC1=O)OCc1ccccc1,0,0.13548248,23513 -152598,O=C(NC1CCCc2ccccc21)C1CCCO1,0,0.22891639,16686 -152602,Cn1nnc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.15369889,22048 -152607,Cc1occc1C(=O)NCc1ccccn1,0,0.13873053,23258 -152608,Cc1c(NC(=O)C2(c3ccccc3)CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.096074566,26481 -152622,O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1,0,0.12074231,24602 -152629,O=C(O)C1CC=CCC1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1489515,22428 -152631,c1ccc2c(c1)ncn2CCn1cnc2ccccc21,0,0.39978912,8874 -152634,CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccco1,0,0.20116343,18508 -152636,O=C(CCC1CCCC1)NCCCN1CCOCC1,0,0.14869198,22453 -152638,COC(=O)C1=C(C)NC(=O)C1(Nc1nccs1)C(F)(F)F,0,0.27688986,13891 -152643,O=C1CC(=O)N(Cc2ccco2)C(=O)N1,0,0.1684766,20907 -152647,CC12CCC(C(=O)N3CCN(Cc4ccccc4)CC3)(OC1=O)C2(C)C,0,0.17102684,20717 -152655,CCN1CCN(CC(=O)n2c3c(c4ccccc42)CC(C)CC3)CC1,0,0.39287427,9116 -152657,Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O,0,0.14237675,22992 -152660,Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccccc12,0,0.10805899,25597 -152662,COc1ccc(NC(=O)C2CC(=O)OC2(C)C)cc1,0,0.18653648,19554 -152668,Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1,0,0.095709786,26510 -152673,Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1,0,0.45176587,7324 -152685,O=C(CCC1CCCCC1)Nc1ncn[nH]1,0,0.23356184,16401 -152688,COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)c2ccccc12,0,0.4880016,6455 -152695,O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1,0,0.21041213,17850 -152704,O=C(CCCCC(=O)NCc1cccs1)NCc1cccs1,0,0.16423552,21274 -152705,Cc1noc(C)c1C(=O)N1CCC2(CC1)OCCO2,0,0.08403874,27283 -152714,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2,0,0.25317466,15183 -152716,O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1,1,0.47241935,6808 -152719,O=c1c2c(nc3nc(Cc4ccccc4)[nH]n13)CCC2,0,0.34800425,10763 -152721,O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1,0,0.13555342,23502 -152727,N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1,0,0.7032249,2167 -152728,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1,0,0.06966549,28092 -152735,O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11172576,25297 -152738,O=C(NCCCN1CCOCC1)c1ccccc1-c1ccccc1,0,0.28374907,13536 -152742,Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1-c1ccccc1,0,0.5030822,6119 -152743,CCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1,0,0.094564915,26585 -152744,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1,0,0.049977954,28853 -152747,COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12,0,0.6797504,2540 -152749,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2,0,0.10147296,26085 -152750,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1,0,0.09185138,26769 -152755,CC(=O)Cc1nsc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1,0,0.5254865,5563 -152768,NC(=O)C1CCN(C(=O)CN2CCc3ccccc32)CC1,0,0.08194165,27413 -152772,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.41867745,8275 -152774,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1,0,0.15285437,22121 -152775,O=C(NCC1CCCO1)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.097656325,26378 -152778,Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.3164232,12100 -152785,O=c1nc(N2CCOCC2)nc2n1CCO2,0,0.14841054,22474 -152786,O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2,0,0.39604786,9010 -152788,N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,0,0.4341428,7800 -152790,O=C(NCc1ccccc1)c1cnsn1,0,0.16390997,21303 -152795,O=C(c1ccco1)N1CCn2c1nc1ccccc12,0,0.21401319,17621 -152807,O=S(=O)(N1CCOCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1,0,0.1527743,22132 -152811,CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1,0,0.0425896,29021 -152813,Nc1nonc1C(=O)NC(c1ccccc1)c1ccccc1,0,0.33019507,11478 -152814,O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.15484475,21978 -152815,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1,0,0.093140736,26692 -152816,Cn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O,0,0.10687559,25674 -152820,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCc2ccccc2C1,0,0.65225995,2985 -152835,O=S(=O)(Nc1ncccn1)c1ccc(Nc2ncnc3ccccc23)cc1,0,0.4454945,7508 -152837,O=S(=O)(N1CCOCC1)n1nnc2ccccc21,0,0.12586252,24211 -152842,O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,0,0.36512637,10117 -152849,CN1CCN(/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1,0,0.108777404,25548 -152850,Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.20509118,18258 -152851,CCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1,0,0.08077857,27493 -152852,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.19929287,18639 -152856,COc1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,0,0.22215548,17093 -152857,O=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1,0,0.117456794,24853 -152858,O=C(c1ccccc1-c1ccccc1)N1CCN(c2ccccn2)CC1,1,0.3305848,11459 -152859,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccs1,0,0.3959709,9014 -152860,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21,0,0.15830655,21696 -152869,Cc1cc(Cl)ccc1OCC(=O)Nn1c(C)ccc1C,0,0.39034668,9212 -152872,c1ccc2nc(-c3nc4ccccc4o3)ccc2c1,0,0.7034005,2166 -152881,COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2,0,0.5729498,4540 -152887,O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCCC1,0,0.063927814,28359 -152891,Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.60676813,3843 -152894,Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12,1,0.62585247,3481 -152908,O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccco2)c1,0,0.24991214,15387 -152916,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccccc2)cc1,0,0.15605211,21894 -152919,Cc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,0,0.19457065,18966 -152920,c1ccc(Cn2ccnc2-c2ccco2)cc1,0,0.26690978,14434 -152921,O=C(c1cccs1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.1698464,20803 -152925,COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1,0,0.43013993,7923 -152926,Cc1noc(C)c1C(=O)NCCC1=CCCCC1,0,0.17292762,20571 -152927,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21,0,0.22469787,16953 -152928,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCC2,0,0.28500724,13484 -152929,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,0,0.16771547,20976 -152932,Cc1noc(C)c1C(=O)Nc1ccccc1-c1ccccc1,0,0.56166005,4756 -152940,C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1,1,0.4810003,6614 -152942,Cc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12,0,0.5967433,4058 -152948,COC(=O)C1=C(C)NC(=O)C1(NC(=O)CN1CCCC1=O)C(F)(F)F,0,0.12057577,24611 -152950,O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1381902,23304 -152952,O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,0,0.18813162,19436 -152953,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,0,0.2685583,14329 -152959,CC12CN(C(=O)c3ccco3)CC(c3ccccc3)(CN(C(=O)c3ccco3)C1)C2=O,0,0.17444782,20447 -152968,COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1nc(C)cc1C,0,0.33189458,11392 -152977,Cn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1,0,0.54431874,5147 -152986,Cc1cc(=O)oc2cc3c(cc12)OCCO3,0,0.48474482,6519 -152987,CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12,0,0.21992771,17232 -152989,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1,0,0.20418358,18317 -152990,Cc1nccn1CCc1nc(N)nc(N)n1,0,0.24653086,15570 -152991,O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1,1,0.6779283,2568 -152994,CC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1,0,0.12885374,24016 -153018,O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.16854206,20904 -153022,Cc1nn(CC(=O)Nc2ccccn2)c(=O)c2ccccc12,0,0.118857786,24726 -153025,CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1,0,0.58728224,4244 -153026,O=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2,0,0.42207524,8158 -153027,O=C(Nc1cnccn1)c1cccs1,0,0.19749051,18764 -153031,Cc1cc(C(F)F)n2ncc(C(=O)NC3CCCCCC3)c2n1,0,0.22598748,16873 -153037,Cn1c(=O)c2cn(Cc3ccc(Cl)cc3)cc2n(C)c1=O,0,0.50396055,6093 -153038,Cc1ccc(SCc2[nH]nc3c2C2(CCSCC2)C(C#N)=C(N)O3)cc1,0,0.5508656,4998 -153042,CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1,0,0.679984,2535 -153043,N#CCCC12CCCCC1=Nc1ccccc12,0,0.15818346,21709 -153062,O=C(CSC1=NCCS1)Nc1ccnc2ccccc12,0,0.2635442,14607 -153069,c1ccc(-c2n[nH]nc2-c2ccccc2)cc1,0,0.33774725,11173 -153073,O=C1CC(C(=O)N2CCOCC2)C2(CCCC2)O1,0,0.054696262,28699 -153080,Cc1occc1C(=O)Nc1cccnc1,0,0.18137021,19935 -153082,O=C(c1csc2ccccc12)N1CCCCCC1,0,0.10820357,25585 -153083,CC1Cc2ccccc2N1C(=O)Cc1cccs1,0,0.2304287,16585 -153089,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1,0,0.08701602,27090 -153091,Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1,0,0.27309954,14083 -153093,Cc1csc(NC(=O)C2C3C=CC(O3)C2C(=O)O)n1,0,0.19811662,18724 -153094,O=C1CC(c2cccs2)CC2=C1C(c1ccccc1)n1ncnc1N2,0,0.19562893,18893 -153096,CCOC(=O)Cc1csc(NC(=O)CCS(=O)(=O)Cc2ccccc2)n1,0,0.05594638,28668 -153097,NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1,0,0.08405489,27281 -153103,CCOC(=O)C1CCN(C(=O)Cc2cccs2)CC1,0,0.08238335,27377 -153112,Cc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1,0,0.20814236,18021 -153116,O=C(c1cccc(S(=O)(=O)NCCOc2ccccc2)c1)N1CCN(c2ncccn2)CC1,0,0.18177426,19903 -153124,c1ccc(-c2ccc(OCCOCCn3cncn3)cc2)cc1,0,0.33932576,11110 -153125,O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCOCC1,0,0.0874186,27059 -153133,CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.09432512,26607 -153134,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1,0,0.4321371,7861 -153135,Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1,0,0.3248384,11706 -153137,C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,0,0.58239424,4349 -153141,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1COc2ccccc2O1,0,0.06003476,28520 -153148,Nc1nc2c3ccccc3nc(Cc3ccccc3)n2n1,0,0.5588408,4841 -153156,Cc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C,0,0.071519084,28000 -153162,O=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2,0,0.37943432,9596 -153164,O=C(c1nn2cccnc2c1Cl)N1CCN(c2ccccc2)CC1,0,0.14969939,22356 -153166,COc1ccc(CCC(=O)N2CCN(C3CCCCC3)CC2)cc1,0,0.13667458,23422 -153171,Cc1ccc(CNc2nc3ccccc3s2)s1,0,0.5288515,5484 -153182,O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.27832568,13809 -153184,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl,0,0.6029257,3935 -153185,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccccn2)no1,0,0.28470173,13496 -153187,O=C(CN1CCCCC1)NCCNC(=O)CN1CCCCC1,0,0.12047189,24617 -153193,O=C1C2C3C=CC(O3)C2C(=O)N1CC(O)c1ccccc1,0,0.15715599,21798 -153202,N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1,0,0.31400713,12200 -153204,O=C(CSc1nnc(CCCO)n1-c1ccccc1)Nc1nccs1,0,0.14884289,22438 -153210,CCOc1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.14060776,23112 -153212,CN1C2CCC1CC(OC(=O)CCN1CCCC1)C2,0,0.15324067,22087 -153218,c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1,0,0.2056369,18211 -153221,Cc1nnc(SCc2cccc(Oc3ccccc3)c2)n1N,0,0.14482982,22774 -153222,O=C(CSc1nc2nc[nH]c2c(=O)[nH]1)NC1CCCCC1,0,0.07654306,27736 -153230,O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2,0,0.25287384,15211 -153231,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc(N)nc1C,0,0.1903028,19282 -153236,c1ccc2c(c1)ncn2CCC1CCCCC1,0,0.31489503,12164 -153237,O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1,0,0.3543621,10533 -153240,O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,0,0.15962265,21605 -153242,O=C1CC(C(=O)Nc2ncccn2)C(c2ccccc2)O1,0,0.14492655,22769 -153245,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,0,0.10695454,25670 -153247,COc1ccc(CCNC(=O)CSCc2n[nH]c(=O)[nH]2)cc1OC,0,0.05633846,28653 -153249,O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1,0,0.17880659,20111 -153251,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2,0,0.23000161,16608 -153262,O=S(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.47247812,6807 -153266,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCC2=O)cc1,0,0.39315712,9107 -153267,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)o1,0,0.22410163,16980 -153270,CS(=O)(=O)N(CC(=O)NCC1CCCO1)Cc1ccc(Cl)cc1,0,0.12290618,24460 -153287,CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1,0,0.6976865,2253 -153291,COC(=O)c1c(C(=O)OC)c(C)n(Cc2cccnc2)c1C,0,0.2531595,15184 -153294,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1,0,0.53844357,5279 -153296,O=S(=O)(Cc1ccc(Cl)cc1)NCC1CCCO1,0,0.28729346,13376 -153297,O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C(=O)C2CCCO2)CC1,0,0.38089842,9540 -153298,O=C(COc1ccccc1)N(Cc1ccco1)c1ccc(O)cc1,0,0.27011356,14242 -153299,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2,0,0.41008443,8529 -153303,Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C,0,0.3692881,9989 -153314,COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1,0,0.5749043,4497 -153316,CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12,0,0.24187592,15868 -153317,O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.06803098,28174 -153318,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccsc1,0,0.42238882,8149 -153320,O=C(c1ccc2c3c(cccc13)CC2)N1CCN(c2ncccn2)CC1,0,0.5846941,4302 -153324,C=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1,0,0.13165247,23798 -153329,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,0,0.1509656,22270 -153334,O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCCC1,0,0.12267681,24478 -153335,CSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.4030898,8760 -153338,O=C(COc1ccc(F)cc1)N(CC1=CCS(=O)(=O)C1)c1ccccc1,0,0.23682554,16194 -153340,O=C(c1ccco1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.104542516,25840 -153342,CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1,0,0.25788748,14912 -153343,O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1,0,0.1358605,23480 -153350,CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1,0,0.39629802,8995 -153353,NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3,0,0.7029106,2173 -153354,O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1,0,0.095793635,26499 -153360,Cn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.12357749,24403 -153363,Cc1nn(C(=O)c2ccco2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.19829771,18705 -153367,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCO2,0,0.14734298,22561 -153371,COc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1,0,0.118650295,24748 -153372,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.09895702,26270 -153375,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCOCC1,0,0.042807,29017 -153379,CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1,0,0.35522625,10502 -153383,O=C(Nc1ccccc1OC(=O)N1CCOCC1)N1CCOCC1,0,0.079883285,27555 -153385,Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.1148825,25051 -153386,O=C(CC1CCCCC1)N1CCN(c2ccccn2)CC1,0,0.16773437,20971 -153387,CCOC(=O)C1=C(C)Nc2ncnn2C1/C=C/c1ccccc1,0,0.5703919,4599 -153389,Cc1n[nH]c(=O)nc1N1CCc2ccccc2C1,0,0.24764962,15521 -153390,c1cncc(Nc2nc(-c3cccs3)cs2)c1,0,0.41499683,8372 -153392,O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2,0,0.5078413,5999 -153394,C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc(N)nc1C,0,0.51018924,5941 -153395,O=S(=O)(N1CCCCC1)n1nnc2ccccc21,0,0.14369844,22869 -153397,Cn1ncc(C#N)c1/N=C/N1CCOCC1,0,0.22105494,17159 -153400,Cc1nc2nc(COc3ccccc3)nn2c(C)c1Cl,0,0.22820587,16733 -153401,COc1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1,0,0.21767175,17381 -153403,O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1,0,0.083679765,27304 -153407,CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,0,0.15113826,22257 -153409,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(C=O)CC2)cc1,0,0.15015127,22317 -153410,O=C(Nc1nccs1)c1cccc(NC(=O)C2CC2)c1,0,0.102786705,25970 -153415,O=C(CC1CCCCC1)NC1CCCC1,0,0.18933748,19350 -153418,COc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.23927188,16041 -153419,Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1,0,0.27758467,13854 -153427,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1,0,0.34225872,10978 -153428,Cc1cc(C)nc(SC2CCCCC2O)n1,0,0.14029895,23139 -153431,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C,0,0.3175036,12040 -153433,O=C(C1CCC(C(=O)N2CCc3ccccc32)CC1)N1CCc2ccccc21,0,0.23874703,16073 -153449,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.18817207,19435 -153450,COC(=O)c1sccc1NC(=O)c1ccncc1,0,0.13735215,23370 -153455,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)no1,0,0.19360247,19034 -153461,CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1ncccn1,0,0.2923358,13143 -153465,Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nn1CC(=O)NCc1ccco1,0,0.21211292,17750 -153471,O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.067263275,28212 -153477,O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCO2,0,0.15321147,22089 -153478,Nn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12,0,0.1743336,20457 -153480,Cc1ccc(C)n1-c1ccc(N2CCOCC2)nc1,0,0.2548585,15079 -153485,COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1,0,0.5053595,6064 -153488,Cc1nn2c(-c3cccc(NC(=O)CN4CCOCC4)c3)nnc2c2ccccc12,0,0.2127936,17704 -153491,O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14742362,22552 -153494,Cn1c(=O)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc2n(C)c1=O,0,0.2494958,15404 -153498,CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1,0,0.17933229,20074 -153503,COc1ccc2c(c1OC)C(=O)NC(C)=C(C(=O)OC(C)(C)C)C2O,0,0.4286718,7976 -153511,O=C(NC1C2CC3CC(C2)CC1C3)C1CC1,0,0.29005647,13238 -153513,CN1C(C)(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C,0,0.20610851,18177 -153516,CCOc1ccc(N2C(=O)CC(NCCc3ccncc3)C2=O)cc1,0,0.16410117,21282 -153520,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.12784773,24077 -153528,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)n1,0,0.33166006,11402 -153531,CN(C)C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1,0,0.16599494,21123 -153538,Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C,0,0.7623273,1288 -153540,O=C(Nc1cccc(N2CCOCC2)c1)c1cccs1,0,0.2215846,17131 -153541,Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccs1,0,0.09367029,26653 -153547,O=C(O)c1cc2c(ccc3ccccc32)[nH]1,0,0.19849397,18693 -153550,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.35709655,10433 -153551,Cc1occc1C(=O)Nc1ccc2c(c1)CCC2,0,0.29383883,13069 -153555,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1,0,0.21953367,17264 -153563,O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCOCC1,0,0.4844539,6522 -153564,O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1,0,0.10264007,25979 -153565,O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCOCC1,0,0.085321665,27198 -153569,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(CCO)CC1,0,0.35058814,10672 -153573,CCCN1C(=O)C(NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,0,0.15135455,22239 -153574,O=C(CN1CCCC1=O)N1CCOCC1,0,0.05191195,28805 -153595,O=C(CCC1CCCC1)N1CCN(C(=O)C2CC2)CC1,0,0.14279367,22958 -153599,C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.34743804,10784 -153603,Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1,0,0.250097,15376 -153609,N#Cc1nc(-c2cccs2)oc1NCC1CCCO1,0,0.31441042,12184 -153610,O=C(CSc1nnnn1Cc1ccccc1)NCC(=O)c1ccccc1,0,0.15780899,21741 -153613,O=C(c1cc2ccccc2oc1=O)N1CCN(CCc2ccccc2)CC1,0,0.29026797,13230 -153617,O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1ccccc1,0,0.19882634,18672 -153619,COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1,0,0.35210612,10620 -153622,COC(=O)C1=C(C)Nc2nnnn2C1c1ccco1,0,0.16483358,21217 -153626,Cc1cc(CN2C(=O)c3ccccc3C2=O)on1,0,0.38374764,9447 -153630,O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,0,0.27666512,13909 -153642,O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)c1ccco1,0,0.1441716,22823 -153648,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.18962821,19329 -153649,COc1ccc(OCCC(=O)N2CCCCC2)cc1,0,0.10212657,26034 -153650,CN1CCN(CC(=O)N(Cc2c(C#N)c3ccccc3n2C)c2ccccc2)CC1,0,0.35215187,10619 -153653,O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1,0,0.21640801,17467 -153660,CC1Cc2ccccc2N1C(=O)c1cnsn1,0,0.14565095,22703 -153665,Nc1nc(SCc2ccc3c(c2)OCO3)n[nH]1,0,0.20109788,18515 -153666,O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1,0,0.20430401,18309 -153672,c1ccc(-c2noc(-c3cccnc3)n2)nc1,0,0.13518009,23540 -153674,Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3,0,0.544947,5131 -153677,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCC1,0,0.34655747,10819 -153685,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1,0,0.37503403,9779 -153687,O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2,0,0.5610261,4786 -153688,O=C(O)C1CCCN1c1ncnc2ccccc12,0,0.19918357,18651 -153689,Oc1cnc2ccccc2c1CN1CCOCC1,0,0.30015516,12797 -153694,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCCC3)ccc21,0,0.073951684,27878 -153702,O=C(CC1COc2ccccc2O1)NCc1ccccc1,0,0.2519369,15262 -153704,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1,0,0.79793376,872 -153707,O=C(c1ccco1)N(Cc1ccco1)c1ccc(O)cc1,0,0.29804972,12883 -153708,O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2,0,0.20210026,18447 -153714,Cc1scc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1-c1ccccc1,0,0.10697406,25669 -153718,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1,1,0.77238846,1175 -153726,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21,0,0.21015504,17870 -153728,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C,0,0.53317535,5392 -153729,COc1ccc(N2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)c(OC)c1,0,0.35783485,10411 -153735,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccc2ccccc2c1,0,0.41761777,8304 -153751,CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12,0,0.41231906,8464 -153754,CC12CCC(C(=O)NCc3ccccn3)(OC1=O)C2(C)C,0,0.16241007,21400 -153760,COc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)nc(OC)n1,0,0.35828617,10386 -153771,O=c1nc(N2CCCCC2)nc2n1CCO2,0,0.1938228,19018 -153775,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1,0,0.20275098,18403 -153787,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)C1CCCCC1,0,0.044635206,28972 -153788,O=C(CSc1nnnn1-c1cccc2ccccc12)N1CCOCC1,0,0.06905282,28119 -153789,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2,1,0.2274073,16791 -153793,O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1,0,0.6133552,3732 -153805,CC1=CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.5699988,4603 -153806,CCCn1nnnc1NC(=O)CSc1ccc(Cl)cc1,0,0.28937653,13275 -153807,CCCc1cc(=O)[nH]c(Nc2ccc(N3CCCCC3)cc2)n1,0,0.30249253,12686 -153809,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.12352921,24405 -153811,CCOc1cc2c3c(c1)C1(OCCO1)C(=O)N3C(C)(C)CC2C,0,0.35257068,10597 -153816,O=C(c1ncn[nH]1)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.44012877,7639 -153822,S=c1[nH]nc(COc2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.3292118,11508 -153824,Clc1ccc(SCCCCn2cncn2)cc1,0,0.31954366,11948 -153827,CC1(C)NC(=O)N(CC(O)CN2CCCC2)C1=O,0,0.11912582,24709 -153831,Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1,0,0.38481468,9419 -153833,O=C1CCCN1c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23784399,16122 -153838,Cc1ccc(C(=O)NC2CCCc3ccccc32)o1,0,0.33998302,11083 -153840,Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1,0,0.69640005,2276 -153846,Cc1onc(-c2ccccc2)c1C(=O)Oc1cccnc1,0,0.31439766,12187 -153850,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1,0,0.3472292,10792 -153855,O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12,0,0.6676869,2739 -153857,CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1,0,0.19507796,18933 -153858,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1(Nc1ncccn1)C(F)(F)F,0,0.117978536,24797 -153872,COc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O,0,0.1096988,25462 -153873,CC(=O)n1cc(C2OC(=O)C(C)=C(O)C2(C)C)c2ccccc21,0,0.3529212,10582 -153877,CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1,0,0.08706929,27087 -153880,O=c1[nH]c(-c2cccnc2)nc2ccccc12,0,0.38363215,9451 -153883,Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1,0,0.45965317,7118 -153885,O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1nccs1,0,0.28845862,13318 -153887,O=C(OC1CCc2ccccc2C1=O)c1ccccc1O,0,0.30211875,12711 -153889,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.080431215,27519 -153901,O=C(Cn1cc(C(=S)N2CCOCC2)c2ccccc21)N1CCOCC1,0,0.09295292,26705 -153906,N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccncc1,0,0.4671135,6933 -153907,O=S(=O)(NCc1ccco1)c1cccc2cccnc12,0,0.33606136,11240 -153911,O=[N+]1C=C(c2ccc(-c3ccccc3)cc2)N([O-])C2CCCCC21,0,0.5106576,5924 -153922,Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1,0,0.64613134,3093 -153926,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1,0,0.47802758,6673 -153929,C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O,0,0.14135553,23064 -153940,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)no1,0,0.14544553,22725 -153943,Cc1oc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C,0,0.5342573,5372 -153945,O=C(Nc1ccc(OC(=O)N2CCCC2)cc1)N1CCOCC1,0,0.05529248,28688 -153957,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(CCCC2=O)N1,0,0.4871646,6480 -153962,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccn1,0,0.10731373,25643 -153973,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1C,0,0.2527801,15213 -153976,O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1cccs1,0,0.0465373,28931 -153982,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(C2CCCC2)C1,0,0.035630636,29135 -153988,CCOC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1,0,0.30636516,12528 -153990,Fc1cc2nccnc2cc1N1CCSCC1,0,0.257874,14913 -153991,O=C(C1CCCO1)N(Cc1ccccc1)c1ccccc1,0,0.2959068,12979 -153992,Nc1nc(SCC(=O)N2CCc3ccccc3C2)[nH]c(=O)c1-c1ccccc1,0,0.3740005,9817 -153995,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2,0,0.14798392,22503 -153998,COCc1cc(C)nc(N2CCc3ccccc32)c1C#N,0,0.67772216,2573 -154004,[O-][n+]1onc2c1CCC1N(O)C(c3ccccc3)CC21O,0,0.1724078,20615 -154008,Cc1cc2c(C)nc(-c3ccccc3)nc2o1,0,0.55092174,4997 -154009,Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N,0,0.79391676,920 -154011,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,0,0.31449726,12181 -154012,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1cccs1,0,0.16767086,20984 -154013,c1ccc(CCc2nc(-c3cccnc3)no2)cc1,0,0.15000217,22332 -154020,CNc1nc(NC)nc(-n2c(C(F)(F)F)nc3ccccc32)n1,0,0.7146423,2007 -154025,COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC,0,0.5181401,5737 -154026,O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21762253,17387 -154030,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12,0,0.24501564,15674 -154038,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16422677,21276 -154039,CC(C)(C)c1csc(NC2=NS(=O)(=O)c3ccccc32)n1,0,0.61974305,3602 -154044,Cc1cc(C(=O)Nn2cnnc2)cs1,0,0.19642143,18825 -154048,c1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1,0,0.44680697,7468 -154049,Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1,0,0.7772597,1138 -154051,CC(C)CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O,0,0.15301353,22105 -154057,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccco1,0,0.14751089,22549 -154059,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccn2)no1,0,0.3267589,11616 -154060,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)n2nc(C)cc2C)cc1,0,0.06057592,28504 -154064,CC(C)(C)OC(=O)N1CC2Cc3[nH]c(=O)ccc3C(C2)C1,0,0.13073897,23856 -154065,COc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,0,0.16288036,21366 -154066,O=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCOCC1,0,0.29894736,12844 -154078,S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1,0,0.25671065,14977 -154082,O=C(Nc1ccc(Cl)cn1)c1cnn2cccnc12,0,0.25897658,14851 -154088,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1cccnc1,0,0.09811705,26340 -154099,O=c1nc(NCc2ccco2)sc2ncccc12,0,0.4520406,7317 -154103,Cc1noc(C)c1C(=O)N1CCc2ccccc21,0,0.27275106,14096 -154111,O=c1n(-c2ccccc2)c(=O)n(Cc2ccccn2)n1Cc1ccccn1,0,0.19227417,19121 -154114,c1csc(-c2ncc3ccccn23)c1,0,0.34083465,11037 -154122,CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.40084466,8838 -154128,c1coc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1,0,0.62923205,3408 -154129,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccncc1,0,0.067275874,28211 -154131,CC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1,0,0.29290792,13112 -154134,O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.117998675,24796 -154136,Cc1cc(NC(=O)CCc2ccc(C)o2)no1,0,0.18032628,20007 -154138,CC1(C)NC(=O)N(CCCOc2ccc3c(c2)CCC3)C1=O,0,0.23929448,16038 -154139,O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1,0,0.11943802,24685 -154141,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21,1,0.23241514,16463 -154143,O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)N1CCCC1,0,0.16750424,20998 -154147,O=C1CN(C(=O)CN2CCCCC2)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.2224575,17073 -154149,CC1(C)CN=C(Nc2nc3ccccc3s2)S1,0,0.45704606,7203 -154150,CCOc1ccc(NC2=NC(C(=O)NCc3ccccc3)CC(=O)N2)cc1,0,0.3429933,10951 -154156,Cn1nnc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21,0,0.14942709,22386 -154161,c1ccc2c(c1)OCC(c1nnc3sc(-c4cnccn4)nn13)O2,0,0.17046456,20755 -154170,Cc1noc(C)c1C(=O)NCCCc1ccccc1,0,0.18143207,19929 -154177,OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1,0,0.32443154,11725 -154185,Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1,0,0.47043997,6856 -154191,COc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC,0,0.026534848,29221 -154196,O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1,0,0.117183276,24880 -154197,CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(C)c1C(C)=O,0,0.19774461,18745 -154203,Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1,0,0.5931843,4123 -154204,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc2c(c1)OCO2,0,0.29502872,13015 -154209,Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1,0,0.6524742,2981 -154212,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2,0,0.30842206,12428 -154214,Cc1csc(SCC(=O)N2CCCC2)n1,0,0.066138506,28261 -154224,CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1,0,0.38747165,9327 -154230,CC(=O)C1=C(C)NC(=O)NC1c1ccc(OC2CCCC2)cc1,0,0.23596726,16258 -154241,O=C(c1ccccc1CCc1ccccc1)N1CCOCC1,0,0.06004257,28519 -154245,N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1,0,0.3500877,10690 -154246,c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1,0,0.5155965,5802 -154263,CCOc1ccc(OCc2ccc(C(=O)NCc3ccncc3)o2)cc1,1,0.23793285,16117 -154268,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2,0,0.10995519,25439 -154269,c1ccc(COc2ccc(Oc3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)cc1,0,0.33509135,11275 -154271,CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1,0,0.40409172,8737 -154272,COc1ccc(C(=O)NCc2c(CC(C)C)oc(C)c2C(=O)O)cc1,0,0.15388548,22036 -154281,O=C1CC(c2cccs2)Sc2nc3ccccc3n21,0,0.41177848,8487 -154285,O=C1Nc2ccccc2C12OC1CCCCC1O2,0,0.20983602,17890 -154290,O=C(NC1=NCCS1)c1cccc(NC(=O)c2ccco2)c1,0,0.11012225,25422 -154298,Nc1ncnc2nc(SCCN3CCCCC3)[nH]c12,0,0.21924324,17285 -154303,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N1CCOCC1,0,0.051937874,28803 -154306,O=C(CCn1cnc2ccccc2c1=O)Nc1nc2c(s1)CCCC2,0,0.27764118,13849 -154307,c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1,0,0.18825404,19430 -154308,Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)OCCO2,0,0.12378906,24389 -154314,Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1,0,0.11307818,25195 -154316,Cc1cccc(NC(=O)CC2CCC2)c1,0,0.24212554,15854 -154317,COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl,0,0.24970518,15398 -154319,Cc1cc(C(=O)NCCCn2ccnc2)cs1,0,0.2222109,17089 -154328,Cc1ccc2c(c1)CCCN2C(=O)C1CCCO1,0,0.19626424,18846 -154329,Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.26236475,14669 -154331,O=C(NCCN1C(=O)CSC1=O)C1CC(=O)N(c2ccccc2)C1,0,0.12528856,24259 -154332,Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12,0,0.1365832,23431 -154333,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CN1CCOCC1,0,0.12294433,24458 -154334,O=C(c1ccncc1)N1CCN(C(=O)c2ccco2)CC1,0,0.08398047,27287 -154340,O=c1c2c(nc3nc(COc4ccccc4)[nH]n13)CCC2,0,0.32256663,11808 -154341,O=C(c1cnsn1)N1CCN(c2ccccn2)CC1,0,0.1489464,22430 -154342,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2,0,0.1972328,18788 -154351,Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.21250105,17725 -154354,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)C2CCCO2)CC1,0,0.108129255,25590 -154356,COC(=O)c1sccc1NC(=O)c1cc(C)on1,0,0.32902724,11519 -154357,Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,0,0.1829262,19811 -154358,O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1,0,0.26814225,14356 -154361,CCCc1[nH]nc2c1C(c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2,0,0.32087976,11892 -154386,CCOC(=O)N1CCN(C(=O)c2cnsn2)CC1,0,0.12737715,24107 -154387,CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21,0,0.16754094,20994 -154388,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.27650437,13916 -154400,Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C,0,0.17836551,20147 -154402,COc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1,0,0.26156014,14714 -154404,CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1,1,0.36108404,10272 -154405,O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)N1CCOCC1,0,0.04984737,28859 -154406,O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(c2ccccc2)CC1,0,0.64217937,3167 -154410,O=c1c2ccccc2[nH]c(=S)n1CCN1CCN(Cc2ccccc2)CC1,0,0.47555712,6733 -154419,O=C(NCSC1=NCCS1)c1ccccc1,0,0.19585499,18877 -154425,c1csc(-c2nnc3ccccn23)c1,0,0.20212184,18445 -154429,Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.115590945,25002 -154430,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCC2(CC1)OCCO2,0,0.20127513,18502 -154432,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.15499291,21969 -154433,O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1,0,0.5375469,5300 -154435,O=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1,0,0.28591588,13432 -154443,CCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12,0,0.34286803,10959 -154446,O=C1c2cccnc2C(=O)N1c1ccccc1-c1ccccc1,0,0.66247433,2834 -154447,Nc1c(NCCCN2CCOCC2)c2ccccc2oc1=O,0,0.31271282,12256 -154455,Nc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1-c1ccccc1,0,0.40225488,8786 -154458,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.054912228,28695 -154459,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccco1,0,0.06736664,28203 -154463,CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.2996748,12820 -154466,CCC(Sc1nc2ccccc2c(=O)n1CCN1CCOCC1)C(=O)NCc1cccnc1,0,0.24043527,15959 -154467,Cc1csc(N2CCc3ccccc32)n1,0,0.25082394,15336 -154471,CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1,0,0.072809204,27942 -154473,Cc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1,0,0.12714386,24132 -154476,COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,0,0.50157624,6151 -154483,O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O,0,0.42271864,8137 -154486,CC(C)N1CC(C(=O)Nc2nc3ccccc3s2)CC1=O,0,0.1939598,19003 -154490,O=S(=O)(NCc1ccccc1)c1cccc2nonc12,0,0.26400375,14574 -154493,O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl,0,0.106095396,25725 -154494,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1,0,0.2396769,16011 -154513,Nc1nnnn1NCc1cccc(OCc2ccccc2)c1,0,0.35481277,10517 -154519,c1csc(-c2csc3ncnc(NCCCN4CCOCC4)c23)c1,0,0.35871953,10368 -154524,O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCC1,0,0.100836955,26134 -154530,Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1,0,0.5216475,5638 -154542,Cc1ccc(-n2cnnn2)c2cccnc12,0,0.3523965,10607 -154552,Cc1cc(=O)[nH]c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.14321226,22916 -154562,Cc1ccc2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.57793343,4427 -154568,O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccnc1,0,0.42772737,8009 -154570,Cc1cc(NC(=O)C2CC=CCC2C(=O)O)no1,0,0.09485706,26566 -154573,O=C(Nc1ccccn1)C12CC3CC(C1)CC(C(=O)Nc1ccccn1)(C3)C2,0,0.10486648,25819 -154578,Cc1ccc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)c(-n3nc(C)cc3C)nc2c1,0,0.6252377,3506 -154579,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)no1,0,0.26916647,14293 -154580,Cc1cc(Cl)c(S(=O)(=O)Nc2ccon2)cc1OCC(=O)NC1CCCCC1,0,0.2241691,16975 -154581,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.12733993,24111 -154602,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,0,0.40971467,8543 -154606,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C,0,0.5311033,5441 -154609,O=c1cc(-c2ccccc2)nc2nc(CCc3ccccc3)[nH]n12,0,0.63030016,3386 -154614,Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1,0,0.2895996,13264 -154621,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)no1,0,0.15240683,22165 -154622,Fc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1,0,0.19475923,18951 -154630,CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,0,0.0877943,27037 -154631,CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.3328688,11362 -154633,Cc1ccc(-c2nc(Nc3ccccc3)n[nH]2)cc1,0,0.4693875,6885 -154636,COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.13195431,23770 -154638,O=C(NCc1cccs1)c1ccncc1,0,0.14430861,22807 -154641,CN1C(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C1=O,0,0.13454267,23592 -154642,N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1,0,0.6686333,2720 -154646,O=C(O)c1[nH]nc2c1COc1ccccc1-2,0,0.20994316,17879 -154650,CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1,0,0.35837528,10380 -154653,Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.12911446,23991 -154654,CCOc1ccc2ccccc2c1C(=O)N1CCOCC1,0,0.1305503,23869 -154661,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCN(C)CC2)c1C,0,0.3625873,10208 -154662,Cc1cc(C)n(CC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1,0,0.3836315,9452 -154664,O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1,0,0.27627537,13928 -154665,Nc1nc2c3ccccc3nc(C3CC3)n2n1,0,0.31714094,12062 -154666,c1ccc(Cn2ccnc2SCc2nnc(-c3ccccc3)o2)cc1,0,0.16099162,21507 -154671,O=c1c2c3c(sc2n2cnnc2n1CCc1ccccc1)CCCC3,0,0.25303242,15196 -154673,O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)c1,0,0.123933844,24377 -154680,C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.09576254,26502 -154684,CS(=O)(=O)NC1c2cccc3cccc(c23)C1N1CCOCC1,0,0.23501077,16310 -154688,O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1,0,0.18247445,19841 -154692,Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,0,0.090456754,26858 -154696,CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2,0,0.11455272,25074 -154701,CCc1c(C(=O)NC2CCCC2)csc1C,0,0.16779453,20961 -154704,CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(CCCC2=O)N1,0,0.103481546,25921 -154706,COc1ccc(C2(C(=O)Nc3cc(C)on3)CCOCC2)cc1,0,0.14027375,23142 -154712,O=S(=O)(NC1CCCC1)c1ccc(Br)s1,0,0.27043736,14222 -154714,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,0,0.22141887,17142 -154717,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1,0,0.22988655,16620 -154724,c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1,0,0.23602049,16253 -154725,O=C(c1ccco1)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,0,0.35244521,10601 -154728,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2cccnc12,0,0.32865316,11542 -154731,O=C(Nn1cnnc1)c1csc2ccccc12,0,0.20962489,17909 -154734,O=S(=O)(N1CCCCC1)n1c(Cc2ccccc2)nc2ccccc21,0,0.33104867,11428 -154740,Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C,0,0.20904303,17957 -154744,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1cccs1,0,0.14505363,22755 -154749,O=C(COc1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.071422204,28010 -154751,O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.32525867,11678 -154753,Cc1scc(C(=O)Nc2ccon2)c1-c1ccccc1,0,0.33630538,11230 -154756,Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1,0,0.51546675,5805 -154765,COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O,0,0.17723094,20222 -154768,COc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC,0,0.18943964,19343 -154775,CC1CN(C(=O)C2CCCCC2)C(C)CN1C(=O)C1CCCCC1,0,0.1538051,22044 -154783,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1,0,0.23731181,16163 -154786,C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1,0,0.4067258,8659 -154790,COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,0,0.12637974,24177 -154793,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCC1CCCO1,0,0.13446155,23604 -154802,O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12,0,0.20871957,17980 -154803,O=C(NCc1ccccc1)c1n[nH]nc1-c1ccccc1O,0,0.38185856,9506 -154806,Cc1ccc(SCCCn2cncn2)cc1,0,0.18462269,19702 -154816,O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1,0,0.24875513,15446 -154833,Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1,0,0.34002972,11082 -154835,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccco2)cc1,0,0.16513763,21194 -154847,O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.51858133,5724 -154855,Cc1nc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1C,0,0.21365762,17645 -154859,O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O,0,0.55055207,5003 -154860,O=C(CSc1ncn(-c2ccccc2)n1)c1cccs1,0,0.18856053,19409 -154862,c1ccc2[nH]c(CN3CCCCCC3)nc2c1,0,0.23070265,16569 -154865,O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)o1,0,0.80125195,839 -154879,O=C(Nc1ccon1)c1cc2c(s1)CCCC2,0,0.34024704,11071 -154884,Cc1cc(NC(=O)c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)no1,0,0.14926061,22402 -154887,COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)CC1,0,0.2590904,14847 -154904,Clc1ccc(SCCn2cncn2)cc1,0,0.3557541,10491 -154905,CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1,0,0.16581525,21137 -154907,Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1,0,0.15529193,21950 -154916,O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1,0,0.29285014,13113 -154917,Clc1ccc(Cn2ncc3c(N4CCCC4)ncnc32)cc1,0,0.368938,9998 -154918,O=C1c2ccccc2C(=O)N1CCc1nn[nH]n1,0,0.18226431,19862 -154919,COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1,0,0.17465211,20423 -154922,CCOC(=O)c1ccc(CNS(=O)(=O)c2c(C)ccc3nsnc23)o1,0,0.3642279,10146 -154928,O=C(Cc1ccccc1)N1CCN(Cc2ccccn2)CC1,0,0.12747471,24100 -154944,O=C(NC1=NCCS1)c1csc2ccccc12,0,0.21311502,17679 -154945,Cc1nc2ccc(NC(=O)NCc3ccco3)cc2s1,0,0.21550277,17524 -154952,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc2c(c1)OCO2,0,0.44068295,7628 -154954,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccncc1,0,0.084692806,27244 -154961,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1,0,0.24184515,15869 -154962,CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1,1,0.6865541,2437 -154963,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.12191035,24524 -154972,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.11556594,25004 -154975,O=C(Nc1cnccn1)c1cccnc1,0,0.20453824,18298 -154978,Cc1cc(CNC(=O)c2cc(Br)ccc2Cl)nn1C,0,0.24264741,15816 -154983,CS(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.20367517,18352 -154987,Nc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1,0,0.36792907,10033 -154992,O=C(NCCC1=CCCCC1)c1ccc(Br)o1,0,0.14337488,22905 -154995,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.46855742,6908 -154999,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.109538786,25480 -155001,O=C1OCCC1Sc1nc(-c2ccccc2)cs1,0,0.29656455,12948 -155002,COC(=O)c1ccccc1NC(=O)n1cc(C)cn1,0,0.16036658,21553 -155003,Cc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cs1,0,0.06464314,28331 -155013,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCOCC2)cc1,0,0.044839427,28969 -155016,CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2,0,0.40606266,8680 -155017,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,0,0.08917529,26954 -155022,O=S(=O)(c1ccc2c(c1)oc1ccccc12)N1CCOCC1,0,0.28697503,13390 -155031,Cc1ccsc1/C=c1\sc2ncnn2c1=O,0,0.5504895,5006 -155040,Clc1ccc(Cc2noc(-c3cccs3)n2)cc1,0,0.33851126,11143 -155046,Nc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1,0,0.29784572,12893 -155054,O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,0,0.21207015,17752 -155064,Cc1noc(C)c1C(=O)NC1CCCc2ccccc21,0,0.3015646,12729 -155065,O=C(c1cc2nc(C3CC3)cc(C(F)F)n2n1)N1CCOCC1,0,0.05776315,28597 -155075,CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,0,0.21371514,17641 -155076,Cc1nnc(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1N,0,0.067593455,28195 -155077,O=c1[nH]cc(COCc2ccccc2)c(=O)[nH]1,0,0.1501107,22322 -155083,O=C(NC(=O)c1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1,0,0.30378753,12637 -155085,CC1(C)C2CC=C(CN3CCOCC3)C1C2,0,0.22383422,16994 -155090,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2,0,0.090768754,26841 -155099,Cc1nnc(NC(=O)CSc2nnnn2Cc2ccccc2)s1,0,0.1434697,22893 -155105,O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.49185693,6368 -155108,Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1,0,0.22373906,17000 -155111,C=CCNc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1,0,0.14660342,22625 -155114,c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1,0,0.25202665,15258 -155122,O=C(CSc1nc2ccccc2[nH]1)NCCCn1ccnc1,0,0.14021513,23148 -155124,COc1ccc(C(=O)NCc2oc(-c3ccccc3)cc2C(=O)O)cc1,0,0.3117984,12302 -155127,CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O,0,0.2544141,15107 -155130,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Cl)ccc2o1,0,0.74399555,1539 -155139,O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCCC1,0,0.38569683,9387 -155141,O=C(NCc1ccccn1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.11819301,24780 -155142,Cc1cc(-n2nnc3ccccc32)nc2ccccc12,0,0.55880976,4842 -155144,c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2,0,0.27794766,13829 -155146,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12222116,24506 -155147,Cc1cn2c(-c3cccnc3)nnc2s1,0,0.2391258,16049 -155152,COc1c(S(=O)(=O)N2CCCCC2)ccc2c(S(=O)(=O)N3CCCCC3)cccc12,0,0.22400808,16986 -155156,O=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1,0,0.31122276,12319 -155159,CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1,0,0.16113001,21498 -155164,COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O,1,0.41594887,8349 -155175,Nc1nnc(SCc2cccnc2)s1,0,0.22251153,17071 -155176,Cc1occc1C(=O)Nc1nnc(C2CCCCC2)s1,0,0.14723621,22577 -155188,NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.12984097,23928 -155190,Cn1nnc(NCc2cc(Br)ccc2OCc2cccs2)n1,0,0.20454146,18297 -155194,COc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)cc1,0,0.5285395,5491 -155199,CCOC(=O)N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1,0,0.23677455,16198 -155201,CCn1c2ccccc2c2cc(NC(=O)CCCN3C(=O)CCC3=O)ccc21,0,0.28971076,13260 -155208,OC(c1ccccc1)C1CN(Cc2ccccc2)CCC1(O)c1ccccc1,0,0.33218208,11384 -155209,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1,0,0.12756476,24096 -155211,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.38591582,9380 -155212,O=C(N1CCOCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.080298305,27530 -155214,Cc1cc(C)nc(NCCCN2CCOCC2)n1,0,0.11225237,25260 -155216,O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCO1,0,0.24916372,15421 -155218,CCn1c(SCC(=O)n2nc(C)cc2C)nnc1-c1ccc2c(c1)OCO2,0,0.069493085,28103 -155219,CCn1c(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2n(CC)c1=O,0,0.22785857,16764 -155231,O=C(CC1COc2ccccc2O1)Nc1ccccn1,0,0.14615323,22663 -155235,Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1,0,0.6919117,2331 -155239,Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1,0,0.22500028,16931 -155245,O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,0,0.23739961,16156 -155255,Cc1nc(NC(=O)C2CC3CCCC(C2)C3=O)sc1C,0,0.20123224,18507 -155256,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2,0,0.13344763,23670 -155258,COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,0,0.59551716,4076 -155269,CCn1c(=O)n(CC)c2cc(S(=O)(=O)NCCOc3ccccc3)c(C)cc21,0,0.27120295,14172 -155271,O=C(Nc1cccc(OC(=O)N2CCOCC2)c1)N1CCOCC1,0,0.07489161,27827 -155290,O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(CC(=O)N2CCOCC2)s1,0,0.06514471,28309 -155292,CC(=O)Cc1nsc(NC(=O)c2csc3c2CCCC3)n1,0,0.3301462,11480 -155295,Cc1nc(-c2cccc(-c3noc(C)n3)c2)no1,0,0.5008954,6173 -155297,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2,0,0.17531182,20365 -155299,O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21,0,0.7369051,1642 -155303,O=C1CC(c2ccc(S(=O)(=O)NCCOc3ccccc3)cc2)CN1,0,0.29382017,13071 -155306,Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)nc2n1,0,0.22576326,16888 -155307,O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cccs1,0,0.32105622,11882 -155312,O=C(Nc1ccccc1)c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCOCC2)c1,0,0.19964933,18623 -155321,CC1(C)NC(=O)N(CCOCCSc2ccccc2)C1=O,0,0.19211046,19131 -155322,Cc1cc(NC(=O)CCC2CCCC2)no1,0,0.14078124,23105 -155323,CSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.29733306,12915 -155324,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1,0,0.5166519,5769 -155327,O=C1CCCc2c1nn(-c1ccccc1)[n+]2[O-],0,0.20190278,18459 -155329,CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)CC1,0,0.06764214,28190 -155333,CCOc1ccc(CCNC(=O)c2cccnc2N2CCCC2)cc1OCC,0,0.35304418,10573 -155334,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,0,0.47610077,6722 -155336,CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C,0,0.306968,12491 -155338,COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC,1,0.7026869,2179 -155339,Cc1nnc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)s1,0,0.09880562,26283 -155340,O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1,0,0.19308484,19063 -155341,CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O,0,0.08862806,26989 -155343,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1,0,0.2166284,17453 -155351,COc1ccccc1-c1cn[nH]c(=S)n1,0,0.23046401,16582 -155352,O=C(NCCCCNC(=O)C1CCCC1)C1CCCC1,0,0.15970148,21598 -155353,O=c1cc(NC2CCCCCC2)[nH]c(=O)[nH]1,0,0.1516692,22217 -155355,c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1,0,0.2724657,14110 -155357,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1,0,0.12516885,24266 -155358,O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1,0,0.052223906,28798 -155360,CC(=O)N1CCN(Cc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)CC1,0,0.14949685,22378 -155363,CN1CCN(c2ccccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1,0,0.4319495,7868 -155374,CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21,0,0.6438659,3138 -155375,COC(=O)C(C(=O)Nc1cc(C)on1)C1CCCCCC1,0,0.08064665,27502 -155377,Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.36287478,10203 -155384,N#Cc1cc2c(nc1SCc1ccncc1)CCC2,0,0.47197628,6820 -155390,Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1,1,0.62784064,3438 -155392,O=c1c2c(nc3nc(CCc4ccccc4)[nH]n13)CCC2,0,0.33450484,11303 -155394,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.16695528,21046 -155398,CS(=O)(=O)N(CC(=O)NCc1ccccn1)Cc1ccc(Cl)cc1,0,0.10252353,25995 -155400,O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCO2,0,0.2173208,17404 -155401,Cn1c(SCC(=O)Nc2nccs2)nnc1C12CC3CC(CC(C3)C1)C2,0,0.1590517,21650 -155402,O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1,0,0.097020194,26410 -155407,N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.68963546,2375 -155408,CCc1c(C(=O)Nc2ccncc2)csc1C,0,0.21355782,17651 -155413,Cc1noc(C)c1C(=O)NCc1ccco1,0,0.18983553,19312 -155414,Cc1ccc(Nc2nc(Oc3ccc(OCc4ccccc4)nn3)nc(N3CCOCC3)n2)cc1,0,0.5855262,4290 -155416,O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1,0,0.11066806,25380 -155419,Cn1nnc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.15105332,22263 -155422,Cc1cc2oc(=O)c3c(c2cc1OC(=O)c1ccco1)CCCC3,0,0.59537876,4080 -155429,CCn1c(CCn2ccnc2C)n[nH]c1=S,0,0.20786813,18036 -155431,COc1cc(NC(=O)C2CCCO2)c(OC)cc1NC(=O)c1ccccc1,0,0.22651576,16842 -155439,CNc1nc(N2CCc3ccccc32)ncc1F,0,0.31273258,12255 -155444,O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,0,0.17855889,20136 -155449,COc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.7185593,1935 -155451,Cc1n[nH]c(=O)nc1NCC1CCCO1,0,0.09634551,26458 -155455,CC(=NCc1ccc2c(c1)OCO2)C1=C(O)c2ccccc2C1=O,0,0.57953596,4399 -155457,O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccnc2)no1,0,0.22158113,17132 -155468,CCOC(=O)c1c(C2CC2)csc1NC(C)=O,0,0.22667737,16832 -155471,O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NCc1ccco1,0,0.38176608,9510 -155475,CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,0,0.11566753,24996 -155486,O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1,0,0.25652638,14992 -155487,Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cnn1-c1ccccc1,0,0.091047265,26817 -155489,O=c1cc(-c2ccccc2)nc2nc(COc3ccccc3)[nH]n12,0,0.61732745,3654 -155491,O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1cccs1,0,0.6802389,2529 -155493,Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cs1,0,0.11293849,25202 -155495,Cc1ccc2ccccc2c1COC(=O)c1nonc1N,0,0.4130149,8444 -155496,Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cccs1,0,0.12282627,24465 -155506,O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,0,0.23598027,16256 -155507,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2,0,0.26627666,14468 -155511,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cs1,0,0.31316957,12237 -155512,Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2,0,0.55539346,4912 -155513,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.19181037,19161 -155515,Nc1nonc1C(=O)NCCNC(=O)c1cccs1,0,0.19074565,19239 -155518,O=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2,0,0.15217957,22185 -155523,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.112782426,25216 -155533,CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccco1,0,0.13482866,23566 -155535,Cc1ccc(Cn2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.20140693,18490 -155536,O=C1CC(c2ccccc2)Cc2nc(NCc3ccco3)ncc21,0,0.5438373,5157 -155537,CCc1sc(C(=O)N2CCC3(CC2)OCCO3)cc1Br,0,0.12350392,24407 -155540,Cc1ccc(SC(C)C(=O)Nc2ncn[nH]2)cc1,0,0.22254434,17069 -155544,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCCC1,0,0.2047798,18278 -155550,COc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.58913726,4206 -155551,CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1,0,0.14678793,22608 -155561,CN(C)c1ccc(C2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1,0,0.26151136,14717 -155562,Cc1cc(C(=O)NCc2ccco2)cs1,0,0.23379141,16385 -155571,Nc1nncn1C(=O)CCc1ccccc1,0,0.14386173,22854 -155574,OC1C=CSc2nc3ccccc3n21,0,0.2717545,14143 -155575,CC1CC2(CC(C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1,0,0.16197592,21437 -155578,COC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2,0,0.39710906,8966 -155584,NC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccccc4)n2)CCCC3)CC1,0,0.2576866,14927 -155592,CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.48920035,6422 -155596,COC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1,0,0.37437668,9802 -155597,Cc1nn2c(-c3ccncc3)nnc2c2ccccc12,0,0.17061959,20747 -155611,Nc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1,0,0.17567134,20335 -155612,Cc1cc(N2CCCC2=O)cc(C)c1CN1C(=O)c2ccccc2C1=O,0,0.37029022,9944 -155613,Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.28975284,13256 -155614,O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCCCC1,0,0.10714616,25655 -155617,Cc1ccc2cccc(S(=O)(=O)n3nc(C)cc3C)c2n1,0,0.3495124,10713 -155619,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)no1,1,0.13821487,23302 -155624,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)C1CCCCC1,0,0.22064582,17184 -155625,O=C(Oc1ccc(-c2ccccc2)cc1)N1CCCCC1,0,0.23251125,16457 -155627,N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.5174132,5753 -155633,O=C(NCc1ccco1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.28983483,13250 -155634,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.16457745,21241 -155637,CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1,0,0.16220276,21418 -155638,Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1,0,0.5155523,5803 -155639,O=C(COc1ccc2ccccc2c1Br)Nc1ncn[nH]1,0,0.31135052,12315 -155640,c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1,0,0.20615178,18171 -155642,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1,0,0.032750618,29170 -155663,COC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,0,0.15780754,21742 -155667,Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2)CS3)n1,0,0.21648405,17462 -155670,Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21,0,0.14486696,22772 -155673,CSc1nsc(NC(=O)Cc2ccccc2)n1,0,0.24089877,15922 -155679,COc1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,0,0.3470706,10801 -155683,CCOC(=O)C1C(=O)NC(N2CCc3ccccc32)=NC1c1ccccc1,0,0.18200755,19876 -155688,O=C(NC(c1ccccc1)c1ccccc1)N1CCN(CCO)CC1,0,0.24181461,15872 -155691,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccn3)CC2)nc1=S,0,0.34080717,11041 -155694,O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,0,0.24040763,15962 -155695,CC12CCC(C(=O)NCC3CCCO3)(OC1=O)C2(C)C,0,0.12716557,24129 -155701,FC(F)(F)c1nnc(N2CCN(c3ccccn3)CC2)s1,0,0.22313541,17033 -155702,Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14782111,22515 -155709,O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1,0,0.27994502,13730 -155711,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)n1,0,0.17309539,20560 -155713,Cc1nnc(SCC(=O)Nc2ccccc2NC(=O)CSc2nnc(C)s2)s1,0,0.27886558,13786 -155715,O=C(Nc1cnccn1)c1csc2ccccc12,0,0.24023713,15971 -155716,Cc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)cs1,0,0.23419029,16360 -155719,O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)N1CCc1ccccc1,0,0.20718206,18094 -155720,CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)C1,0,0.25490856,15075 -155721,Cc1nc(SCC(=O)NCc2ccco2)c2c(C)c(C)sc2n1,0,0.6329692,3329 -155726,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1,0,0.17373754,20503 -155728,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)no1,0,0.14793031,22509 -155739,O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cnnc2)ccc1Cl,0,0.23927447,16040 -155742,COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)CC1,0,0.42036554,8213 -155744,Cc1oc2ccccc2c1-c1cn2c(n1)SCC2,0,0.59902585,4016 -155747,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.096427865,26452 -155749,c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.31061792,12348 -155758,CN1CCN(C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1,0,0.1295629,23955 -155761,CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1,0,0.41381913,8411 -155762,Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.110011265,25433 -155766,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,0,0.1436355,22876 -155778,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCO1,0,0.29173827,13165 -155782,COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1,0,0.31649992,12091 -155783,CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1,0,0.20674844,18132 -155784,COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,0,0.27230936,14119 -155793,O=C(NC1CCCCC1NC(=O)c1cccs1)c1cccs1,0,0.17880623,20112 -155799,Cc1ccc(C)n1/N=C1/NC(=O)CS1,0,0.2812991,13676 -155800,CSc1nc(N)nc(SC2C=CCCC2)c1C#N,0,0.38083434,9544 -155801,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.1678378,20957 -155804,O=C(CSc1nnc(-c2ccco2)o1)NCC(=O)c1ccccc1,0,0.12484944,24291 -155806,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.101574734,26076 -155808,Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)c(=O)c2ccccc12,0,0.26779327,14374 -155811,Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2,0,0.3749123,9784 -155813,N=c1ccccn1CC(O)COc1ccccc1,0,0.186982,19515 -155822,CCCCn1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)n1,0,0.15581113,21917 -155828,CSc1n[nH]c(NCc2cccs2)n1,0,0.21109062,17803 -155829,O=C(N1CCCCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.13595822,23475 -155832,CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1,0,0.4601426,7107 -155833,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,0,0.1679859,20946 -155834,O=C(Nc1cccc2cccnc12)c1cccnc1,0,0.3084216,12430 -155842,O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,0,0.4715162,6829 -155847,Cn1nc(CC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O,0,0.0352435,29140 -155854,CC(C)Oc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1,0,0.4197925,8231 -155859,Cc1occc1C(=O)Nc1ccccc1NC(=O)c1ccoc1C,0,0.41911614,8259 -155864,O=C(CC12CC3CC(C1)CC(CC(=O)NC1=NCCS1)(C3)C2)NC1=NCCS1,0,0.11621916,24948 -155876,CC1(C)CC(=O)c2sc(NS(=O)(=O)Cc3ccccc3)nc2C1,0,0.21603817,17493 -155880,CCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C,0,0.2249024,16940 -155884,COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2,0,0.11694593,24901 -155888,O=C(NCC1CCNCC1)c1ccncc1,0,0.12471476,24305 -155890,Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1,0,0.6986118,2234 -155893,O=C1CC(Nc2ccccc2)C(=O)N1c1ccc(N2CCOCC2)cc1,0,0.4320805,7863 -155894,COc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC,0,0.20640881,18158 -155895,CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.30834222,12432 -155896,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCOCC1,0,0.054814354,28696 -155897,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC1=NCCS1,0,0.081527345,27440 -155902,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,0,0.32029852,11917 -155904,O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1,0,0.2318952,16502 -155906,COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1,0,0.22878061,16697 -155908,CCn1c(CSc2nc3ccccc3[nH]2)n[nH]c1=S,0,0.30805972,12445 -155913,Cn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1,0,0.17106584,20712 -155916,COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21,0,0.36619872,10086 -155924,O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3,0,0.40832517,8607 -155933,COC(=O)NC1CSCC1OC(=O)c1ccc(Br)cc1,0,0.19707647,18798 -155936,O=C(CCSCCC(=O)NCCN1CCOCC1)NCCN1CCOCC1,0,0.0926465,26721 -155939,O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1,0,0.2756811,13952 -155943,COC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2,0,0.46817207,6912 -155946,Cc1nc(C)n(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)n1,0,0.30911312,12399 -155948,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccco2)c1,0,0.10821649,25582 -155954,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.34591934,10845 -155956,c1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.26634884,14466 -155960,Brc1c(OCCOCCn2cncn2)ccc2ccccc12,0,0.3836458,9449 -155961,COc1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccc(OC)cc3)n2)cc1,0,0.33364132,11331 -155963,O=C(Nc1sccc1C(=O)N1CCOCC1)c1cccnc1,0,0.044162426,28985 -155967,O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1,0,0.37267953,9871 -155969,COC(=O)c1sccc1NC(=O)c1c(C)noc1C,0,0.23992272,15994 -155982,CC1CCc2nc(NC(=O)C3CCCO3)sc2C1,0,0.28694162,13392 -155986,Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cnccn1,0,0.08357058,27312 -155987,CCN1C(=O)CC(Sc2ccccc2N)C1=O,0,0.25460276,15094 -155992,O=C(c1ccco1)N1CCCC(c2ccccc2)C1,0,0.14816001,22488 -155994,CCn1c(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2n(CC)c1=O,0,0.12376178,24391 -155998,Cc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1,0,0.4121672,8473 -156009,CCn1nnnc1Oc1ccc(Cl)cc1,0,0.3419297,10994 -156021,CCOC(=O)C1=C(O)CCn2c1nc1ccccc12,0,0.36271423,10205 -156024,O=C1c2cccnc2C(=O)N1Cc1ccco1,0,0.30792522,12450 -156031,COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC,0,0.075738944,27784 -156032,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br,0,0.6212287,3575 -156033,O=C(Nc1nc2c(s1)CCCC2)c1cccnc1,0,0.33140936,11412 -156035,O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc21,0,0.17724064,20221 -156041,Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2o1,0,0.45935637,7130 -156050,O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1,0,0.4039157,8741 -156058,CN1C(=O)C(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)N(C)C1=O,0,0.20215778,18442 -156061,O=C(CSc1n[nH]c(-c2ccncc2)n1)NCCc1ccccc1,0,0.09491771,26563 -156069,COCCN1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O,0,0.1393331,23212 -156072,O=C(CSc1nnc(Cc2ccccc2)o1)NC1CC2CCC1C2,0,0.07008634,28068 -156073,Cc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1,0,0.103412755,25926 -156078,CCC(C(=O)Nc1cnccn1)c1ccccc1,0,0.14312106,22926 -156083,O=C(Nc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1,1,0.17516,20378 -156089,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCOCC2)cc1,0,0.49792746,6237 -156090,CCOc1ccc(N2C(=O)CC(N3CCC(NC(=O)Nc4ccccc4)CC3)C2=O)cc1,0,0.18308415,19800 -156101,O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,0,0.105206676,25794 -156109,COc1ccc(NC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.24594349,15606 -156110,O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C1CCCO1,0,0.42137071,8182 -156119,CC(NC(=O)c1csc2ccccc12)C1CCCO1,0,0.20031156,18578 -156120,O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F,0,0.19325943,19054 -156122,CCOC(=O)C(C(=O)N1CCOCC1)C1CCCCC1,0,0.07173224,27986 -156123,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,0,0.14793031,22510 -156130,O=c1[nH]c(CN2CCc3ccccc3C2)nc2ccccc12,0,0.542194,5189 -156131,O=C1C2C(C(=O)N1Cc1ccco1)C1C=CC2C12CC2,0,0.14120415,23073 -156134,O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15279175,22130 -156137,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCC1CCCO1,0,0.108359575,25570 -156138,COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC,0,0.62781554,3440 -156139,O=C(CCCCCN1C(=O)CCC1=O)NCc1ccccc1,0,0.14580597,22695 -156143,COc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1,0,0.4878509,6461 -156153,CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCC2)n1,0,0.2338128,16382 -156158,Cn1ncc(C#N)c1NC(=O)c1nn2cccnc2c1Cl,0,0.378447,9622 -156160,O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23,0,0.33101523,11430 -156161,O=C(Cn1c(-c2ccccn2)nc2ccccc21)NCCN1CCOCC1,0,0.16036373,21555 -156178,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccn2)c1C,0,0.12347526,24410 -156180,CC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.42447993,8093 -156181,CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C,0,0.23960742,16016 -156190,O=C(NCc1cccnc1)c1cccc(NC(=O)c2ccco2)c1,0,0.19859166,18687 -156203,N#Cc1c(-c2ccco2)nc(NCC2CCCO2)[nH]c1=O,0,0.43869036,7678 -156204,Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2,0,0.17086582,20730 -156216,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,0,0.18933287,19351 -156219,CC(C)(C)c1ccc(-c2conc2N)cc1,1,0.5562453,4895 -156220,Cc1cnn(C(=S)NCC2CCCO2)c1,0,0.19692068,18805 -156222,CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1,1,0.5351184,5353 -156224,COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)N2CCCCC2)cc1,0,0.10059823,26153 -156225,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1,0,0.25616485,15018 -156228,Cn1cccc1-c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1,0,0.5759531,4478 -156229,CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S,0,0.35765317,10414 -156231,O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCO2)s1,0,0.104014,25881 -156232,Cc1cc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c(C)s1,0,0.43574712,7757 -156240,O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1,0,0.3098208,12378 -156241,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)NCc1ccccc1,0,0.37569296,9750 -156243,c1ccc(OCCCc2nc(-c3cccnc3)no2)cc1,0,0.16603617,21120 -156247,Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.5829846,4338 -156251,CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.5636327,4720 -156252,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CSc1ccccc1,0,0.08517353,27206 -156253,O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2,0,0.16793683,20950 -156258,O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1,0,0.121393986,24561 -156265,CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1,0,0.33970794,11096 -156267,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1,0,0.37697834,9690 -156271,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,0,0.25088787,15334 -156272,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccn1,0,0.09569936,26512 -156273,CSC1CCCCC1(O)CSc1nc2c(cc1C#N)CCCC2,0,0.41887975,8268 -156274,O=C(O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C1,0,0.080730714,27499 -156276,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1,0,0.10550061,25780 -156277,CCc1c(C(=O)NCc2cnn(C)c2)csc1C,0,0.13600309,23472 -156278,O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21,0,0.35343343,10557 -156280,O=C1c2ccccc2C(=O)N1n1c(=O)[nH]c2ccccc2c1=O,0,0.55096143,4994 -156287,CCc1ccc(NC2=NC(C(=O)NC3CCCCC3)CC(=O)N2)cc1,0,0.19926938,18640 -156288,CC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.39122823,9174 -156293,N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1,0,0.65007925,3015 -156295,c1ccc(-n2nnnc2OCCOc2nnnn2-c2ccccc2)cc1,0,0.34705046,10802 -156301,N=C1C(c2nc3ccccc3s2)=C(O)CN1Cc1ccco1,0,0.76557344,1259 -156302,Cc1[nH]nc2c1C1(CCC(c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.22274612,17058 -156306,CC1Cn2c(nnc2C23CC4CC(CC(C4)C2)C3)S1,1,0.21449783,17592 -156307,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1,0,0.16328062,21342 -156319,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21,0,0.14826992,22480 -156320,OC(COc1ccc2c(c1)CCC2)Cn1cnc2ccccc21,0,0.3086813,12414 -156321,Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1,0,0.18030305,20008 -156323,Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)no1,0,0.1449024,22770 -156332,CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1,0,0.2676018,14391 -156339,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.14594874,22683 -156340,C=CCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O,0,0.862717,290 -156350,CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1,0,0.13253453,23732 -156352,COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1,0,0.58720297,4248 -156360,O=c1c2c(nc3c(-c4cccc5ccccc45)c[nH]n13)CCC2,1,0.6930284,2315 -156362,Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1,0,0.4734843,6790 -156376,O=C(COc1cccc2ccccc12)N1CCN(c2ccccn2)CC1,0,0.22937919,16657 -156378,O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.15442908,22001 -156380,CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1,1,0.82997984,547 -156385,Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1,0,0.5202056,5674 -156387,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2cccs2)c1,0,0.35801443,10400 -156389,Nc1cc(N)nc(SCc2cccnc2)n1,0,0.25947335,14829 -156390,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.17691585,20246 -156393,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1,0,0.12183152,24530 -156397,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,0,0.11790886,24806 -156398,O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1,0,0.18397632,19744 -156401,c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1,0,0.33850163,11146 -156404,O=C(c1ccco1)N1CCN(C(=O)C2CCCO2)CC1,0,0.10601488,25727 -156407,Cc1cc(C)n(-c2cccc3cccnc23)n1,0,0.17871699,20120 -156414,O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2COC13,0,0.109351575,25496 -156418,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,0,0.13634081,23454 -156422,O=C(Nc1cccc2ncccc12)c1ccc2c(c1)OCCO2,0,0.5114068,5909 -156427,O=C(c1cccnc1)N1CCN(C(=O)c2cccs2)CC1,0,0.17731388,20216 -156431,Cc1csc(CCc2nc(C)cs2)n1,0,0.33848673,11147 -156438,Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1,0,0.23988137,15997 -156439,Cc1nn(S(=O)(=O)N2CCCCC2)c(C)c1Br,0,0.122772865,24471 -156441,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.102736644,25974 -156443,O=S(=O)(N1CCCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1,0,0.16182506,21445 -156452,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCCN1CCOCC1,0,0.09925526,26250 -156462,O=C(N1CCCC1)n1c(Cc2ccccc2)nc2ccccc21,0,0.17142166,20684 -156466,CCCC(=O)Nc1nnc(CC(=O)N2CCCC2)s1,0,0.06531575,28305 -156467,CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C,0,0.42949593,7943 -156471,CCc1nc2c(n1O)CCc1nonc1-2,0,0.3949604,9043 -156475,COC(=O)c1sccc1NC(=O)c1cccnc1,0,0.18457715,19708 -156476,O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21,0,0.32366613,11752 -156478,O=C(NCCN1CCCC1=O)Nc1ccccc1,0,0.101150475,26105 -156492,O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23,0,0.4760367,6725 -156496,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,0,0.26154456,14715 -156501,O=C1CCC(C(=O)Nc2cccc3ccccc23)N1,0,0.08692714,27096 -156505,CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,0,0.43091506,7902 -156506,O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1,0,0.050003376,28852 -156510,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccco1,0,0.28171533,13660 -156521,O=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)OCCO2,0,0.09284123,26712 -156524,Cc1cc(C)c2c(C)nn(C3CCCCC3)c2n1,0,0.2721538,14125 -156526,O=C(NCc1cccs1)c1csc2ccccc12,0,0.31475505,12169 -156529,c1cc(CNc2ccc3c(c2)OCCO3)ccn1,0,0.21320301,17673 -156543,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.2072945,18084 -156546,O=C(CSc1ncc(-c2ccccc2)nn1)NCc1ccco1,0,0.22736135,16793 -156549,CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,0,0.19370517,19026 -156550,Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21,0,0.35217816,10618 -156553,Cc1c(Nc2cc(=O)oc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.19611137,18858 -156556,c1ccn2c(c1)nc1c2nc2ccccn21,0,0.34506,10875 -156558,O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1,0,0.4281495,7996 -156568,Cc1cnn(C(=S)NCc2ccco2)c1,0,0.20327371,18376 -156569,O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2,1,0.63787293,3243 -156573,O=c1/c(=C\c2cccnc2)sc2nc3ccccc3n12,0,0.66537315,2781 -156574,O=C(c1ccncc1)N1CCN(C(=O)c2cccs2)CC1,0,0.14252456,22977 -156578,CC1(C)NC(=O)N(CCOc2cccc(Oc3ccccc3)c2)C1=O,0,0.354549,10528 -156580,CCN1CCCC1CNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1,0,0.20279251,18401 -156584,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Oc3ccccc3)cc2)n1,0,0.42004853,8219 -156587,Cc1cc(CNC(=O)Cc2c(F)cccc2Cl)nn1C,0,0.2601421,14792 -156592,COc1cc(NS(=O)(=O)N2CCCC2)cc(OC)c1OC,0,0.23410413,16366 -156595,Cc1csc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.17371722,20504 -156597,O=C1C2ON(c3ccc(Br)cc3)C(c3cccnc3)C2C(=O)N1C1CCCCC1,0,0.23641032,16219 -156599,Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)C1CCCCC1,0,0.030973298,29192 -156610,Cc1occc1C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.25069222,15342 -156612,CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3,0,0.32262042,11807 -156614,CC1=C(C#N)C(NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1,0,0.257581,14932 -156615,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.7012057,2200 -156621,CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,0,0.21336234,17663 -156624,Cn1c(=O)c2ncn(CC(=O)Nc3ccc4c5c(cccc35)CC4)c2n(C)c1=O,0,0.2019508,18455 -156631,c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1,0,0.25529253,15050 -156633,Cc1nn(C)c(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.054714274,28698 -156634,Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12,0,0.82682616,579 -156637,CCn1nc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C,0,0.06472042,28329 -156639,Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1,0,0.13182685,23782 -156641,CC1(C)CC(NC(=O)CCC2CCCC2)CC(C)(C)N1,0,0.15015216,22316 -156643,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1,0,0.15940318,21623 -156644,O=C(c1oc2ccccc2c1N1CCCCC1)N1CCCCC1,0,0.16209397,21426 -156645,CCn1nnnc1SCCSc1nnnn1CC,0,0.22241293,17076 -156647,O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1,0,0.20517018,18250 -156648,COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1Cl,0,0.5706146,4591 -156652,Cn1c(SCC(=O)OCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.09610739,26479 -156655,O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2,0,0.14143623,23058 -156657,Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1,0,0.45008236,7363 -156659,Cc1cc(-c2ccccc2C(=O)NCc2ccccc2)on1,0,0.46685654,6940 -156662,O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.46284652,7047 -156668,c1ccc(Cn2c(Nn3cnnc3)nc3ccccc32)cc1,0,0.40261775,8772 -156669,O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,0,0.2525153,15235 -156670,Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccncc1,0,0.06377252,28366 -156671,c1ccc(Cn2c(Sc3nnnn3-c3ccccc3)nnc2-c2ccccc2)cc1,0,0.50186414,6143 -156673,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C,0,0.62999284,3394 -156675,CCN=C1SC(CC(=O)NC2CCCCC2)C(=O)N1CC,0,0.12405559,24362 -156680,O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2ccccc12,0,0.3811416,9533 -156691,O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,0,0.25170332,15278 -156693,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.16767825,20983 -156699,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14543568,22726 -156704,COCCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,0,0.17160153,20670 -156705,NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1,0,0.17423967,20466 -156708,COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12,1,0.25560552,15039 -156709,O=C(Cc1cccs1)NCc1ccco1,0,0.26717722,14414 -156710,Cc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1,0,0.2543267,15109 -156717,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccco1,0,0.17412165,20477 -156718,Cc1cc(C(=O)NCCC2=CCCCC2)no1,0,0.20846215,18003 -156720,Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1,0,0.7986946,865 -156726,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1cnc2ccccc21,0,0.13469109,23578 -156728,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1,0,0.21633811,17473 -156734,CCOC(=O)C1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1,0,0.09739649,26388 -156738,O=C(NCc1ccco1)c1nc2ccccc2s1,0,0.44135728,7610 -156744,O=S(=O)(NCC1CCCO1)c1ccc2c(c1)OCCO2,0,0.12867565,24026 -156749,O=C(CSc1ncn[nH]1)Nc1nc(-c2ccccc2)ns1,0,0.36142257,10254 -156753,O=C1CCC(=O)N1CNc1ccc(Oc2ccccc2)cc1,0,0.3292631,11505 -156763,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1,0,0.10035697,26173 -156764,Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.1861336,19584 -156767,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCC1CCCO1,0,0.10573895,25756 -156772,Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1,0,0.25068095,15343 -156776,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nn1C,0,0.15010089,22325 -156780,Clc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl,0,0.53981787,5243 -156783,O=c1c2ccccc2nc2n1CCCCN2,0,0.18352541,19767 -156795,O=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2,0,0.22138199,17145 -156797,CC1=CCC(Cc2nc3ccccc3o2)C1(C)C,0,0.19388333,19013 -156801,CN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1,0,0.16652015,21081 -156802,O=C1OCC2=C1C(c1ccc3c(c1)OCO3)Sc1ccccc1N2,0,0.61037916,3776 -156807,CC1(C)CC2CC(C)(CN2C(=O)c2cccs2)C1,0,0.14949779,22377 -156813,Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2Cl)n1,0,0.35483167,10514 -156818,Cc1nn2c(-c3ccco3)nnc2c2ccccc12,0,0.20461904,18292 -156819,c1coc(CNc2nc(-c3ccncc3)cs2)c1,0,0.25594977,15025 -156824,O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1,0,0.1862153,19576 -156833,O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1,0,0.29186806,13157 -156838,O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,0,0.25136128,15304 -156840,O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1,0,0.58954394,4195 -156841,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1,0,0.10024531,26182 -156845,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,1,0.17133367,20690 -156850,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.27188748,14135 -156852,COc1ccc(-c2nnc(SCc3csc(N)n3)n2C)cc1,0,0.22636816,16857 -156854,O=C1CC(NCc2ccco2)C(=O)N1CCc1ccccc1,0,0.25299984,15199 -156857,CN1CCN(c2nc(N3CCN(c4ccccc4)CC3)ncc2F)CC1,0,0.2679097,14366 -156861,O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1,0,0.19684967,18809 -156864,CSc1nsc(SCc2cnc(C)nc2N)n1,0,0.40100423,8832 -156867,c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.2940006,13057 -156868,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc(-c2ccccc2)on1,0,0.5086277,5985 -156871,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1,0,0.28121024,13682 -156874,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.12679023,24152 -156876,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc2c(c1)OCO2,0,0.4984095,6222 -156880,CC1CCc2nc(NC(=O)CN3CCOCC3)sc2C1,0,0.22390123,16989 -156882,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)C1CC1)C(F)(F)F,0,0.15420216,22013 -156887,O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1,0,0.24629544,15592 -156893,c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1,0,0.2661201,14476 -156899,Cc1cc(C(=O)NC2=NCCS2)cs1,0,0.18655972,19552 -156900,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,1,0.36066258,10287 -156915,CC(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.20867395,17988 -156919,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Br)s1,0,0.27468288,14008 -156924,O=C(Nc1cccc(N2CCCC2)c1)c1cccs1,0,0.29103824,13194 -156926,COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1,0,0.2630724,14630 -156927,c1ccc2[nH]c(NCCN3CCOCC3)nc2c1,0,0.24009244,15975 -156930,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCCCC1,0,0.078519315,27632 -156931,O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,0,0.29807565,12881 -156936,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.12974449,23939 -156937,O=C(c1cc2c(s1)CCCC2)N1CCN(C(=O)C2CCCO2)CC1,0,0.1694765,20834 -156946,CCOC(=O)Cc1nnc(NC(=O)c2ncn[nH]2)s1,0,0.15100832,22267 -156951,Cc1cc(C(=O)N2CCC(C(F)(F)F)n3nccc32)on1,0,0.16939402,20840 -156952,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,0,0.22876142,16700 -156955,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1-n1ncnn1,0,0.2794287,13759 -156961,O=C(N1CCOCC1)N1CCCN(C(=O)N2CCOCC2)CC1,0,0.051696625,28815 -156965,CCCOCC1CC2(SC(=Nc3ccc(C)cc3)NC2=O)C(=O)O1,0,0.27886626,13785 -156969,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)no1,0,0.1711741,20705 -156971,Cc1nc2nc(-c3ccco3)[nH]n2c(=O)c1Cc1ccccc1,0,0.5639414,4712 -156974,CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12,0,0.82509774,599 -156977,O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.09992539,26205 -156983,COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,0,0.26564932,14499 -156988,O=C(C1CCCO1)N1CCN(c2ncccn2)CC1,0,0.14952879,22372 -156997,Nc1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.2455797,15640 -157001,Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1,0,0.42536718,8068 -157004,CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,0,0.24714665,15537 -157005,c1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.25446293,15104 -157014,N#Cc1nc(-c2cccs2)oc1NCc1ccco1,0,0.4273573,8017 -157030,COc1ccc(Nc2nc(C)cc(-c3cc(-c4ccccc4)on3)n2)cc1,0,0.756146,1373 -157037,Cc1cc(-c2cc(C(=O)Nc3ccccc3)on2)nc(NCC2CC2)n1,0,0.46047866,7098 -157041,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.08369839,27301 -157048,CCCCN1C(N)=NC[C@@H]1CC1CCCCC1,0,0.251274,15309 -157058,NC1=NC[C@H](c2ccccc2)N1CC1CCCCC1,0,0.22529866,16912 -157064,CC1(c2nnc(-c3ccncc3)o2)CC(c2cccnc2)=NO1,0,0.18023181,20010 -157087,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.5612616,4775 -157096,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC4CCCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.14609054,22672 -157103,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1,0,0.5705037,4595 -157113,COC(=O)[C@H]1[C@@H](C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccccc1,0,0.2990625,12840 -157119,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.124233596,24346 -157126,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccco1,0,0.5592717,4835 -157128,C=CC1=C2C=C(C3CC3)N(CC3CC3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O,0,0.32805023,11572 -157129,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1,0,0.2669247,14433 -157131,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.18870334,19395 -157134,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.35833856,10382 -157137,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCc3ccccn3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.21620993,17481 -157154,CC1(OC(=O)c2cccs2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.24472865,15691 -157159,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC1CC1,0,0.4875584,6469 -157160,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CC1,0,0.5246269,5586 -157163,CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1,0,0.27590883,13943 -157164,CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.17107573,20711 -157166,CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.21637675,17469 -157167,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O,0,0.20139167,18491 -157180,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1CCc1ccccc1,0,0.36564156,10099 -157183,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1,0,0.21469408,17578 -157205,COc1cc(CCCN2C(=O)C(=O)NC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC,0,0.5067114,6022 -157206,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccncc2)=NO1,0,0.1374169,23363 -157218,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccnc2)=NO1,0,0.19876376,18674 -157221,Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O,0,0.6949774,2296 -157238,Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,0,0.22589687,16880 -157241,COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1,0,0.19192791,19150 -157248,S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,0,0.13824376,23300 -157257,COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1,0,0.4427931,7575 -157260,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1,0,0.17906779,20095 -157261,C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.35672835,10453 -157262,COc1cccc(OC)c1OCCNCC1COc2ccccc2O1,0,0.3693004,9987 -157265,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,0,0.42963013,7939 -157266,CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,0,0.44041812,7634 -157269,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,0,0.5499174,5014 -157283,CCCOc1ccccc1-c1nc2n[nH]nc2c(=O)[nH]1,0,0.26873344,14320 -157290,Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O,0,0.71574056,1982 -157292,Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.6687296,2718 -157296,COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1,0,0.67944354,2542 -157298,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,0,0.3034602,12647 -157301,O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1,0,0.85840696,316 -157306,O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.5482082,5057 -157314,COc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1,0,0.37332872,9841 -157315,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0,0.32512033,11688 -157316,Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1,0,0.39537185,9032 -157317,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0,0.4008866,8836 -157323,CC1CCN=C(N)S1,0,0.31396782,12202 -157324,CCc1cccc(N(C)C(N)=Nc2cccc3ccccc23)c1,0,0.5542072,4936 -157340,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCCNc4ncc(C(F)(F)F)cc4Cl)c3C[C@H]2CN1C(=O)c1ccccc1,1,0.38409626,9437 -157342,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1,0,0.28514633,13477 -157343,CC1(C(=O)NCCc2c[nH]c3ccccc23)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.16867246,20892 -157345,COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1,0,0.31948578,11951 -157349,CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC,0,0.16048229,21545 -157353,CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1,0,0.12439979,24326 -157363,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCN1CCOCC1,0,0.12572153,24223 -157372,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1,0,0.10425106,25863 -157373,CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)NC(=O)N1CCCC(=O)O,0,0.40138915,8819 -157375,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc2ccccc2c1,0,0.58295685,4339 -157380,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12,0,0.19451965,18973 -157389,CC1(C(=O)NCC2CC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.10134883,26089 -157395,O=C(OCc1ccccc1)/C(=C(\O)c1c(Cl)cccc1Cl)c1ccccn1,0,0.5454542,5119 -157407,COC(=O)c1ccc([C@H](NC(=O)c2ccco2)[C@]2(C)C[C@H]2C2CCCCC2)cc1,0,0.1987631,18675 -157410,C/C(=C\[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C,0,0.7578465,1351 -157414,CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.44602463,7491 -157416,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.26361158,14601 -157419,CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1CCCC(=O)O,0,0.21301416,17686 -157425,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)o1,0,0.28652957,13409 -157431,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.2422953,15844 -157432,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,0,0.173088,20562 -157436,COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2,0,0.38448396,9427 -157445,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.065452315,28296 -157446,CCOC(=O)N1CCN(c2c(NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c2=O)CC1,0,0.17322621,20551 -157448,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC1CCCCC1)C2c1ccc(N(C)C)cc1,0,0.43474993,7782 -157450,CC(NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1)c1ccc2c(c1)OCCO2,0,0.24665888,15561 -157451,CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,0,0.10371633,25910 -157454,O=C(NC1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.23487659,16316 -157470,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1,0,0.18409409,19739 -157471,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.3995137,8882 -157472,Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.36819726,10028 -157475,Cc1sc2ncn(CC(=O)NCc3ccccn3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.113484316,25166 -157481,Cn1cc(C(=O)NC2CCCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13731849,23375 -157483,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1,0,0.46544608,6972 -157486,CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1,0,0.1578233,21740 -157488,Cc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1,0,0.137288,23378 -157490,O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)CC1,0,0.11699192,24896 -157491,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.11903458,24717 -157499,CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.06327905,28386 -157502,O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.19924532,18645 -157504,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21,0,0.3942367,9067 -157512,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.30768028,12461 -157513,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1,0,0.4248763,8084 -157520,COc1ccc2nc(C3CCCCC3)nc(C3CCCCC3)c2c1,0,0.48852652,6439 -157521,O=C(NCCc1c[nH]c2ccccc12)OCCCCOC(=O)NCCc1c[nH]c2ccccc12,0,0.5836768,4325 -157523,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.11588077,24985 -157525,CC(C)(C)c1nc(-c2ccccc2)nc2c1OCCC2,1,0.5772124,4440 -157572,O=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2ON=C(c3cccc(-c4ccccc4)c3)[C@@H]2C1,0,0.6508663,3006 -157574,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccncc3)=NO2)(C(=O)O)CC1,0,0.059666462,28531 -157644,C=CC1CN(C(=O)OCC(Cl)(Cl)Cl)C2CC3c4ccc(OC)cc4NC3C3CC1C2CO3,0,0.11745395,24854 -157650,COC(=O)C1=CO[C@@H](C)[C@@H]2CN(CCc3c[nH]c4ccccc34)CC[C@H]12,0,0.22601609,16869 -157651,C=CCC12C=C(OC)C(=O)OC(OC)(C1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.17499116,20391 -157653,C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O,0,0.2927371,13122 -157655,COC(=O)c1ccc[n+](CCc2c[nH]c3ccccc23)c1,0,0.32204077,11832 -157665,CC1Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C1(C)C,0,0.46873263,6903 -157669,CC[C@H]1CN(C)CCc2c([nH]c3ccccc23)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC,0,0.3260996,11642 -157670,C/C=C1/CN2[C@@H]3C4CO[C@@H]3c3c([nH]c5cc(OC)ccc35)[C@@H]2CC14,0,0.39939627,8887 -157671,C/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2CC1C3[C@H]5O,0,0.50327367,6113 -157672,CC1Oc2cc3oc4c(O)c5c(cc4c(=O)c3c(O)c2C1(C)C)C=CC(C)(C)O5,0,0.38750088,9324 -157674,CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3,0,0.7686064,1219 -157676,CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2,0,0.7993847,859 -157679,COC(=O)C1=C2c3[nH]c4ccccc4c3CCN2C(=O)CC1,0,0.27027932,14230 -157681,CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312,1,0.28490457,13487 -157687,C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C,0,0.10896062,25537 -157689,CC[C@H]1CN(C)C[C@@]2(C(=O)OC)Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12,0,0.20483024,18274 -157692,CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,1,0.5923037,4142 -157698,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,0,0.8236363,614 -157699,CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1cc(O)c(O)cc1OC4C=C(C)C)C=CC(C)(C)O2,0,0.86137456,295 -157700,CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O,0,0.7681521,1228 -157704,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)C[C@]56C[C@@H](OC6=O)[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.75941324,1332 -157707,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@@]5(CC[C@]43C)C(=O)O6)[C@@]2(C)CC[C@@H]1O,0,0.69476324,2298 -157708,CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312,0,0.21614511,17486 -157710,O=C1NCCC12C(=O)Nc1ccccc12,0,0.21572469,17508 -157712,COC/C=C1\CN2C3C[C@@H]1[C@H]1COC4=Nc5cc(OC)c(OC)c(OC)c5[C@@]43C[C@@H]12,0,0.44657007,7473 -157714,CCC1=CCN(CCc2c(C)[nH]c3ccccc23)CC1,0,0.4313562,7888 -157716,O=C1C=CC[C@H](/C=C/C[C@@H](O)C[C@H](O)CCc2ccccc2)O1,0,0.47923446,6646 -157722,C=C1C(=O)[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C6,1,0.2007455,18542 -157724,CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(=O)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@@H]14,0,0.17125659,20698 -157725,N#C[C@H]1C2OC2c2ccccc2N1C(=O)c1ccccc1,0,0.25901243,14848 -157728,CC[C@@H](CO)C1CC2NC3CC4(c5ccccc5N(C)[C@@H]24)C(O)C31,0,0.39859474,8920 -157729,S=C1NCCC12C(=S)Nc1ccccc12,0,0.273356,14071 -157730,CN1CC2=CC(O)CC3Oc4c(O)ccc(c4[C@]23C)C1,0,0.44905606,7405 -157732,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,1,0.80126333,838 -157736,CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1OCc1ccccc1,0,0.22611293,16866 -157761,O=C1NC[C@H](c2ccccc2)N(CCC23CC4CC(CC(C4)C2)C3)C1=O,0,0.3410979,11026 -157765,CC(C)(C)CN1CCNC[C@H]1Cc1cccc2ccccc12,0,0.35889727,10360 -157767,FC(F)(F)c1cc(CCN2CCNC[C@H]2Cc2cccc3ccccc23)cc(C(F)(F)F)c1,1,0.6262957,3475 -157773,O=C1NC[C@H](CC2CCCCC2)N(CCc2cccc(F)c2)C1=O,0,0.23876622,16072 -157774,O=C1NC[C@H](CC2CCCCC2)N(CC2CCCCC2)C1=O,0,0.20768985,18057 -157780,O=C(NCc1ccccc1)c1onc(CSc2ccncc2)c1C(=O)NCc1ccccc1,0,0.24606027,15603 -157781,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2c2ccccc2)cc1,0,0.45398346,7266 -157790,O=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.057613958,28606 -157792,O=C(NCc1cccc(Br)c1)C1CC2Cn3c(nc4ccccc43)C2N1c1ccccc1,0,0.52056336,5665 -157794,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2Cc2ccccc2)cc1,0,0.47169942,6826 -157814,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccc(Cl)nc4)n3)cc2c1,0,0.52571493,5555 -157821,COC(=O)C1=C(C(=O)OC)[N+]2=C3N(C(=O)NC2(C)C)[C@H](CO)C[C@@]32c3ccccc3N(Cc3ccccc3)[C@@H]12,0,0.19173022,19165 -157829,COc1ccc(OC)c(S(=O)(=O)Oc2ccc(N)c3ccccc23)c1,0,0.71078223,2059 -157849,CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@H]1O[C@H]1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C,0,0.6315911,3364 -157853,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,0,0.28118736,13683 -157855,C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C,1,0.20368525,18350 -157858,O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21,0,0.6656832,2773 -157860,Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O,0,0.4197862,8232 -157863,CC1(C)CC[C@]2(C)CC[C@]3(C)C4C[C@@H]5OO[C@@]6(O5)C(CCCC6(C)C)[C@]4(C)CC[C@@]3(C)C2C1,0,0.20188734,18460 -157867,O=c1[nH]snc1-c1c(Cl)cccc1Cl,0,0.41581637,8351 -157877,O=C(CN1C(=O)CCC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08167579,27433 -157880,C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12,0,0.40198153,8797 -157883,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16719365,21037 -157886,Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1,0,0.07014081,28066 -157888,O=C(COCCOCC(=O)N(c1ccccn1)C1CCCCC1)N(c1ccccn1)C1CCCCC1,0,0.0799105,27553 -157889,O=C(NCCCN1CCOCC1)c1onc(CSc2ccncc2)c1C(=O)NCCCN1CCOCC1,0,0.099375516,26241 -157891,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O,0,0.3024471,12690 -157893,CSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,0,0.085210435,27204 -157899,C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1,0,0.107774824,25614 -157900,C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C,1,0.33914363,11114 -157901,Cc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.051692557,28816 -157904,O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.078645505,27625 -157905,Cc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc12,0,0.24874002,15448 -157906,O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O,0,0.5399066,5242 -157907,CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O,0,0.16038942,21549 -157908,Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3231679,11780 -157909,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC(C)CC1,0,0.13825546,23298 -157912,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1,0,0.27546695,13963 -157913,Cc1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.12586482,24210 -157917,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.17810343,20164 -157918,Cc1cc(Cl)c(S(=O)(=O)NC2CCCCC2)cc1OCC(=O)Nc1nncs1,0,0.20797804,18032 -157919,O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c(S(=O)(=O)N2CCOCC2)c1,0,0.16816302,20928 -157923,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0,0.16760759,20987 -157961,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,0,0.56915444,4615 -157971,COc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)[C@@H]2C)cc1,0,0.3212309,11873 -157972,Cc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)nn1C,0,0.16051146,21543 -157973,O=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1,0,0.13336654,23678 -157976,O=C(NCC1CC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1,0,0.13014086,23905 -157977,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)cc1,0,0.25123566,15312 -157979,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)C(C(=O)OC)=C(C(=O)OC)[C@@H]3C1,0,0.18839154,19421 -157984,C/C=C1\COC(C(=O)NCCCN2CCCC2=O)(C(F)(F)F)C=C1C=C(C)C,0,0.31706896,12065 -157990,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](c2ccccc2)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.1552254,21958 -157992,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C,0,0.07928552,27585 -157993,O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1,0,0.18182816,19898 -157994,COC(=O)CCCCCN1C(=O)NC(C2CC2)C(C(=O)OCc2ccccc2)=C1C,0,0.2625963,14656 -157996,O=C(NCC1CC1)[C@]1(C(F)(F)F)C[C@H](CCC2CCCCC2)CCCO1,0,0.2534304,15163 -157997,C/C=C1\COC(C(=O)NCc2ccccc2)(C(F)(F)F)C=C1C=C1CCCCC1,0,0.6160964,3676 -158000,Nc1ccccc1C#Cc1ccc2[nH]ccc2c1,0,0.61995745,3596 -158001,CCC/C=C1/CCCOC(C(=O)NCCN2CCOCC2)(C(F)(F)F)C1,0,0.0824378,27374 -158002,CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1,0,0.5252431,5569 -158006,C/C=C1\COC(C(=O)NCCN2CCCC2)(C(F)(F)F)C=C1C=C1CCCCC1,1,0.3338366,11326 -158007,CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(C)o2)(C(F)(F)F)C1,0,0.2404107,15961 -158010,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C,0,0.0748038,27829 -158011,C[C@@H]1[C@@H](Sc2ccccc2)CC(=O)O[C@@H]1c1ccc(-c2ccccc2)cc1,0,0.7791283,1113 -158012,O=C(NCC1CC1)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.242352,15836 -158015,CCC[C@@H]1CCCO[C@@](C(=O)NCCN2CCOCC2)(C(F)(F)F)C1,0,0.24079019,15934 -158016,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]3C1,0,0.29432398,13041 -158022,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)CC(C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C,0,0.07826991,27643 -158027,O=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.101845115,26057 -158028,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C,0,0.08928083,26946 -158029,COC(=O)C1=C[C@@H](C(=O)OC)C2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1,0,0.13736618,23368 -158030,C/C=C1\COC(C(=O)NCc2ccccc2)(C(F)(F)F)C=C1C=C(C)C,0,0.4270226,8031 -158031,COC(=O)C1=C[C@@H](C(=O)OC)C2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.111875325,25286 -158039,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]3C1,0,0.080299996,27528 -158040,Nc1ccccc1C#Cc1cnccn1,0,0.2099942,17877 -158042,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)CC(C(=O)OC)C[C@H]3[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C,0,0.08336333,27326 -158043,CCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1,0,0.26567423,14495 -158048,Cn1c(=O)[nH]c2nncnc2c1=O,0,0.21994013,17230 -158050,O=C1NCC(=O)N2CCC[C@@H]12,0,0.1584272,21689 -158051,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0,0.13719557,23390 -158060,N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O,0,0.09207164,26756 -158070,O=C(c1sc2ccccc2c1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.1872545,19497 -158073,CC1CC(C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1,0,0.33331677,11341 -158085,C=CCSc1nnc2c(n1)-c1cccc3cccc-2c13,0,0.66133535,2845 -158086,O=c1[nH]c(Nc2ccccn2)cc2ccccc12,0,0.4473221,7451 -158088,CCOC(=O)C1Nc2ccccc2C2C(O)C(O)CC12,0,0.23525165,16294 -158092,O=C(NCCc1nc(-c2ccccc2Cl)no1)C1CCCCC1,0,0.098304816,26320 -158093,O=C(NCCc1nc(-c2ccccc2)no1)c1ccco1,0,0.12616585,24190 -158097,CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1,0,0.6970353,2265 -158098,O=C(NCc1ccccn1)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.19894908,18665 -158108,Cn1c(N)c(C(=O)CNC2CCCCC2)c(=O)n(C)c1=O,0,0.15997091,21577 -158110,Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)nc1C,0,0.25009498,15377 -158114,O=c1[nH]c(N2CCOCC2)cc2ccccc12,0,0.22083266,17170 -158116,CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=S)[nH]c1=O,0,0.3641574,10148 -158118,CCOC(=O)c1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.49301183,6347 -158123,CCOC(=O)C1C2C=CC(CC2)N1c1ccccc1,0,0.28243804,13606 -158126,CCOC(=O)C1Nc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])C2c3ccccc3CC12,0,0.44741404,7446 -158127,O=C(NCCCN1CCOCC1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.2228929,17049 -158129,Cc1ccc(Nc2[nH]c(=O)c3ccccc3c2C(=O)c2ccccc2)cc1,0,0.8039973,798 -158153,Cc1nnc(SCc2ccccc2)nc1-c1ccccc1,0,0.44659907,7472 -158154,O=C(O)C1Nc2ccc(C(F)(F)F)cc2C2OCCC12,0,0.18635859,19566 -158156,c1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1,1,0.5145646,5833 -158164,Cc1nnc(SCCCOc2ccccc2)nc1C,0,0.15473348,21986 -158184,O=c1onc(-c2ccccc2)c2ccccc12,0,0.57308346,4536 -158189,CCCC(=O)Nc1sc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O,0,0.6336456,3319 -158190,CCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.2519742,15260 -158198,O=C(c1cccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1)N1CCC(O)(c2ccccc2)CC1,0,0.24318978,15777 -158203,O=C(CCCCN1CCCCC1)c1ccccc1,0,0.57244253,4550 -158207,COc1ccc(C2=C(C=O)Cc3ccccc3O2)cc1,0,0.74260587,1559 -158229,O=C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1,0,0.39038375,9211 -158235,Cc1nc2nc(-c3cccs3)[nH]c2cc1Br,0,0.5025894,6130 -158240,CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c1)C(=O)O,0,0.28268543,13593 -158257,c1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1,0,0.5765257,4460 -158263,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.118031204,24794 -158269,Cc1cn(C2OC(CC(=O)Oc3ccccc3)C(O)C2O)c(=O)[nH]c1=O,0,0.12189348,24526 -158292,CC1CN(CCc2ccccc2)C(C)C/C1=N/O,0,0.2462464,15595 -158337,COc1cccc2c1C(=O)CC1C2CCC2CC(=O)CCC21C,0,0.33074397,11446 -158340,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.14311542,22928 -158347,c1ccc(CSc2nccc(-c3ccco3)n2)cc1,0,0.3118535,12298 -158348,O=C1CCC([N+](=O)[O-])C(C2CC=CCC2)N1,0,0.21806903,17357 -158385,Cc1nc2ccc(Br)cc2c(=O)n1Cc1cccs1,0,0.57726324,4439 -158390,CC1CCCN(CCS(=O)(=O)c2ccccc2)C1,0,0.2681664,14354 -158402,COc1ccc(-c2ccccc2)cc1NC(=O)c1ccncc1,0,0.26380357,14586 -158406,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1,0,0.54390913,5155 -158418,COc1ccc(Nc2nccc3c2ncn3C)cc1,0,0.41176012,8488 -158433,OC(COc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1)CN1CCN(Cc2ccccc2)CC1,0,0.6388282,3223 -158440,O=C(c1cccs1)c1c[nH]cc1-c1ccccc1,0,0.44424286,7537 -158445,CCCC[n+]1ccn(-c2nc3c([N+](=O)[O-])cccc3n2C)c1,0,0.38568595,9388 -158460,CCOC1C(=O)NC(=O)N1Cc1ccccc1,0,0.22238159,17078 -158467,Cc1ccc2c(Cl)c(Cc3ccccc3)c(=S)[nH]c2n1,0,0.76119447,1305 -158487,Cc1ccc(-n2c(CNCc3ccc(F)cc3)nc3ccccc3c2=O)cc1,0,0.644322,3131 -158491,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)s1,0,0.4823112,6577 -158505,O=C(Nc1ccccc1)OCC1CCCO1,0,0.23297697,16420 -158533,S=C(NCCc1ccccc1)N1CCCC1,0,0.12738979,24104 -158546,CCC1NC(=O)c2ccccc2N1c1cccc(Cl)c1,0,0.5933909,4116 -158548,CSc1cc(-c2ccco2)oc1C(=O)c1ccco1,0,0.41977543,8233 -158563,O=C(NCc1c[nH]c2ccccc12)c1ccccc1,0,0.2635038,14609 -158570,CSC1=NC2(C[C@H]2c2ccccc2)C(=O)N1C,0,0.26651326,14457 -158592,c1ccc(CSc2cc3ccccc3[nH]2)cc1,0,0.47205043,6816 -158595,N#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21,0,0.36878332,10004 -158597,CN1C(=O)c2ccccc2C(O)c2ccccc21,0,0.46377233,7018 -158609,CC(=O)c1ccccc1OC(=O)c1ccc(-c2ccccc2)cc1,0,0.44275874,7577 -158614,CCCN1C(=S)c2ccccc2C1c1ccccc1,0,0.3735346,9833 -158638,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.30201268,12716 -158647,O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccncc1,0,0.18181387,19899 -158667,ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1,0,0.3830381,9467 -158668,COc1ccccc1Oc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.4975329,6247 -158670,O=C(NN1CCCCCC1)c1ccccc1F,0,0.20712936,18099 -158671,C[C@H]1Oc2ccccc2C(=O)C1C(=O)c1ccccc1,0,0.2810741,13686 -158674,COC(=O)NN1C(=O)C(c2ccccc2)=C(c2ccc(Cl)cc2)C1=O,0,0.5766741,4454 -158680,O/N=C(\Cn1ccnc1)c1ccccc1,0,0.24223937,15848 diff --git a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_validation_grid.csv b/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_validation_grid.csv deleted file mode 100644 index 66d561b9b69f864cb0cf0c4ab7a69b67fe92798a..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/mcf10a/scaffold/scaffold_validation_grid.csv +++ /dev/null @@ -1,9 +0,0 @@ -config_id,learning_rate,max_depth,n_estimators,roc_auc,average_precision,pr_auc_enrichment,rows,positive,negative,prevalence,precision_at_1pct,ef_at_1pct,precision_at_5pct,ef_at_5pct,precision_at_10pct,ef_at_10pct -0,0.05,5,300,0.7925995753920774,0.21483462815586424,3.7736057267545977,29246,1665,27581,0.05693086234014908,0.36860068259385664,6.474531869753712,0.2863978127136022,5.030624883256462,0.2283760683760684,4.011463360796694 -1,0.05,5,600,0.7961698074565627,0.2295387404186329,4.03188588725726,29246,1665,27581,0.05693086234014908,0.40955631399317405,7.193924299726347,0.2952836637047163,5.186706323548428,0.2335042735042735,4.101541130874464 -2,0.05,7,300,0.7982964183138215,0.23106695052384307,4.058729150162351,29246,1665,27581,0.05693086234014908,0.42662116040955633,7.493671145548279,0.29460013670539986,5.174700058910585,0.2317948717948718,4.0715152075152075 -3,0.05,7,600,0.7969379516930367,0.24146413581390924,4.241357427035189,29246,1665,27581,0.05693086234014908,0.4709897610921502,8.2730129446853,0.3028024606971975,5.318775234564708,0.24136752136752138,4.239660378327045 -4,0.1,5,300,0.7950075524202641,0.22632702167158167,3.975471517001248,29246,1665,27581,0.05693086234014908,0.40955631399317405,7.193924299726347,0.2966507177033493,5.210718852824116,0.23521367521367523,4.131567054233721 -5,0.1,5,600,0.7927273127157105,0.23987905930213263,4.213515296306409,29246,1665,27581,0.05693086234014908,0.46075085324232085,8.093164837192141,0.3007518796992481,5.282756440651177,0.24170940170940172,4.245665562998896 -6,0.1,7,300,0.7902603121594457,0.23491252675130106,4.126277331752883,29246,1665,27581,0.05693086234014908,0.4539249146757679,7.973266098863368,0.2966507177033493,5.210718852824116,0.23247863247863249,4.08352557685891 -7,0.1,7,600,0.7834264306727234,0.24488720415810789,4.301484187872687,29246,1665,27581,0.05693086234014908,0.5119453924914675,8.992405374657933,0.31305536568694464,5.498869204132362,0.23042735042735044,4.047494468827802 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/metrics.json deleted file mode 100644 index f3c732a219d3709911897416f3982e69b5d1c7f5..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b98e263fe8e3196646a78c6fb386841a1193d629be7f6600155b638163bcead4 -size 1561 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/predictions.csv deleted file mode 100644 index 2057e532556942d565ac3b13517d54b898f751ec..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_0/predictions.csv +++ /dev/null @@ -1,24120 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -1,NS(=O)(=O)c1ccc(C(=O)O)cc1,0,0.13064733,21242 -9,O=C(O)CCCCCCCC(=O)O,0,0.1925787,16903 -15,Nc1ccncc1,0,0.3063147,9538 -23,NC12CC3CC(CC(C3)C1)C2,0,0.36420226,7010 -77,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.15914539,19327 -80,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,0,0.34155443,7857 -101,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0,0.38720807,6208 -111,CN=C(NC#N)NCCSCc1nc[nH]c1C,0,0.19005543,17102 -182,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.39660567,5872 -191,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0.34977588,7534 -192,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0.34977588,7535 -196,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.16113423,19201 -198,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.16113423,19202 -201,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.69808435,764 -208,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.22515851,14564 -210,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0,0.14577352,20270 -216,NCC1(CC(=O)O)CCCCC1,0,0.21394575,15332 -231,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0,0.1833839,17580 -235,NCCc1cnc[nH]1,0,0.25452188,12566 -236,NCCc1cnc[nH]1,0,0.25452188,12567 -239,NCCc1ccc(O)c(O)c1,0,0.3584054,7226 -254,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.38886693,6145 -270,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.26090053,12152 -289,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.269834,11585 -304,CNCCC(Oc1ccccc1OC)c1ccccc1,0,0.3965951,5875 -306,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.34546542,7692 -313,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.50263643,3151 -319,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1,0.7115496,674 -372,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.33829495,7984 -388,c1ccc2nc(N3CCNCC3)ccc2c1,0,0.38530782,6283 -410,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.20717478,15828 -417,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0,0.29006225,10426 -420,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0,0.16431321,18948 -429,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,0,0.15140326,19879 -440,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.24948518,12911 -451,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0,0.6149134,1510 -459,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.6426617,1229 -492,Cc1cccc(C)c1NC1=NCCCS1,0,0.28297508,10834 -495,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0,0.086162865,23392 -504,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.12955754,21324 -533,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.42874032,4880 -545,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.1702783,18510 -548,Nc1ccc(O)c(C(=O)O)c1,0,0.17547454,18162 -550,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.52117944,2814 -553,CCCCOC(=O)c1ccc(N)cc1,0,0.24839446,12990 -566,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0,0.32219946,8727 -587,Cc1ncc([N+](=O)[O-])n1CCO,0,0.25346518,12649 -602,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0,0.42826298,4895 -615,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0,0.26165518,12111 -619,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0,0.21297462,15393 -627,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.45456234,4212 -677,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.12608413,21550 -701,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,0,0.3518437,7464 -732,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0,0.13230902,21119 -736,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.71353614,659 -746,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0,0.26574215,11839 -747,OCC(O)CN1CCN(c2ccccc2)CC1,0,0.27003875,11568 -754,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.7151487,647 -758,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.29590255,10117 -760,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.29590255,10118 -765,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0,0.38840714,6161 -767,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0,0.38840714,6162 -799,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0,0.22320513,14700 -800,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0,0.22320513,14701 -804,COc1cc(NCCCC(C)N)c2ncccc2c1,0,0.30903366,9401 -811,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0,0.21017477,15608 -819,CCC(N)Cc1c[nH]c2ccccc12,0,0.3349846,8139 -822,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,0,0.29404256,10233 -844,O=c1[nH]c2cc(Cl)ccc2o1,0,0.2909775,10378 -853,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.14494088,20325 -871,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0,0.48275074,3573 -894,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.50312656,3140 -904,CN(C)CCCN1c2ccccc2Sc2ccccc21,0,0.3991601,5786 -906,NNCCc1ccccc1,0,0.27255073,11433 -913,CNCCCC1c2ccccc2C=Cc2ccccc21,0,0.20766968,15791 -914,CNCCCC1c2ccccc2C=Cc2ccccc21,0,0.20766968,15792 -918,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0,0.41646487,5255 -919,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0,0.41646487,5256 -951,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.28405675,10762 -958,Cn1cc[nH]c1=S,0,0.15687208,19475 -964,CC(=O)O[C@@H](C)C[N+](C)(C)C,0,0.27806515,11112 -968,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12,0,0.29417092,10226 -969,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12,0,0.29077122,10388 -970,CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.3832245,6351 -973,C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C,0,0.29563266,10140 -989,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0,0.55285347,2287 -990,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0,0.55285347,2288 -1005,Cc1cc(=O)oc2cc(O)ccc12,0,0.54441243,2408 -1013,CCOC(=O)c1ccc(N)cc1,0,0.25270543,12709 -1029,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0,0.606815,1606 -1046,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0,0.35678053,7277 -1051,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0,0.19179453,16975 -1061,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C,0,0.26411536,11946 -1067,CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,0,0.3146197,9092 -1070,CNNCc1ccc(C(=O)NC(C)C)cc1,0,0.22028117,14910 -1075,C/C=C\C(=O)N(CC)c1ccccc1C,0,0.60704553,1602 -1090,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0.35174847,7471 -1104,N=C(N)N1CCc2ccccc2C1,0,0.24274991,13370 -1117,CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0,0.28736752,10580 -1128,CCCNC(C)(C)COC(=O)c1ccccc1,0,0.26667818,11778 -1137,Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0,0.45350367,4238 -1167,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.23162141,14138 -1174,CCCCOc1ccc(CC(=O)NO)cc1,0,0.3022765,9762 -1175,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0,0.4324658,4774 -1189,N=C(N=C(N)N)N1CCOCC1,0,0.3177972,8944 -1193,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.32198608,8734 -1221,COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,0,0.30119178,9827 -1225,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0,0.21080883,15568 -1237,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0,0.27762443,11135 -1245,C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1,0,0.5075816,3048 -1249,COc1cc(C)nc(-n2nc(C)cc2OC)n1,0,0.24022613,13547 -1269,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.5300959,2669 -1271,C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,0,0.394909,5934 -1290,C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,0,0.15951526,19307 -1306,C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C,0,0.4475236,4388 -1309,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0,0.1668371,18764 -1312,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.20895548,15713 -1319,C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0,0.23506752,13893 -1346,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0,0.31831545,8919 -1356,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]12,0,0.059069127,23986 -1428,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0,0.1011018,22851 -1437,Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1,0,0.3360875,8080 -1439,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0,0.22206792,14781 -1441,O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1,0,0.19063054,17063 -1458,O=C(NCCO[N+](=O)[O-])c1cccnc1,0,0.23702733,13777 -1459,Cc1cc(O)cc(C)c1Cl,0,0.35073343,7502 -1478,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.29979342,9904 -1481,N#CCC(N)=C(C#N)C#N,0,0.3485119,7575 -1487,O=C(O)/C=C/c1cnc[nH]1,0,0.31700334,8982 -1507,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0,0.12333117,21725 -1510,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.1509032,19899 -1518,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.3587166,7215 -1523,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,0,0.58356535,1892 -1531,CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0,0.3002907,9876 -1568,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,0,0.32562268,8564 -1570,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.45244232,4276 -1572,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.45244232,4277 -1579,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,0,0.3495371,7540 -1605,Brc1ccc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)o1,0,0.22484447,14585 -1613,Cc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.6542552,1124 -1654,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,0,0.47383714,3791 -1657,Cc1cc(C(F)F)nn1CC(=O)NCc1ccc(Cl)cc1Cl,0,0.30262852,9743 -1667,Brc1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1,0,0.5714995,2052 -1678,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N,0,0.46621844,3971 -1693,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1nnc(C)s1)C(F)(F)F,0,0.24693154,13084 -1702,CCCN1CNC(=S)N(c2cc(C)ccc2C)C1,0,0.29755583,10031 -1709,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,0,0.2748415,11306 -1740,CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1,0,0.19089134,17040 -1754,CCCN(CCC)C(=O)c1ccc2c(c1)OCO2,0,0.16362636,18994 -1772,COc1ccc(-c2cc(=O)c3ccccc3n2C)cc1,0,0.5343371,2597 -1818,Cc1cccc(OCC(=O)Nc2nonc2NC(=O)COc2cccc(C)c2)c1,0,0.2880896,10546 -1845,O=C(NC1CCCCC1)N1CCCC1,0,0.22250336,14752 -1854,Cc1cc(C)cc(N2CCCC2=O)c1,0,0.24258986,13382 -1856,CCCCOc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1,0,0.15434624,19664 -1867,N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccccc1,0,0.77752584,346 -1879,O=C(Nc1cccnc1)c1cccnc1Cl,0,0.21678291,15137 -1894,CCCCCCCNC1=CC(=O)CC(c2ccco2)C1,0,0.3998754,5759 -1900,Cc1cc(NC(=O)c2ccoc2C)no1,0,0.29072005,10390 -1901,C=CCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.29411137,10229 -1909,CCOc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.38809663,6174 -1927,Fc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1,0,0.24834079,12993 -1955,Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1,0,0.3657903,6943 -1960,Cc1ccc(Cn2nc(C)c(NC(=O)C3CC3)c2C)cc1,0,0.29145584,10352 -1965,CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C,0,0.48161677,3606 -1967,COC(=O)C(OC(=O)c1ccc(OC)cc1)C(=O)OC,0,0.21173622,15500 -1972,COC(=O)Nc1ccc2c(c1)OCO2,0,0.20961383,15651 -1993,CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.20470303,16012 -2012,CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.22494829,14574 -2024,COc1ccc(-c2ccc(OC)cc2)cc1,0,0.41718403,5238 -2036,CCn1nc(C)c(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1C,0,0.46623945,3969 -2047,COC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.29588526,10121 -2088,CC(C)CNC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.37930906,6484 -2122,COc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21,0,0.58613634,1857 -2131,O=C(O)C(=O)Cc1c[nH]c2ccccc12,0,0.22190091,14794 -2145,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.063905776,23922 -2146,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.063905776,23923 -2166,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.2832916,10811 -2181,N#Cc1sc2nc3c(cc2c1N)CCCC3,0,0.6942798,792 -2191,COc1ccc(OC)c2c(C)cc(C)nc12,0,0.51613784,2899 -2192,COc1ccc(N(CCC#N)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.25557977,12495 -2194,N#CCCNc1c(Cl)cc(Cl)cc1C(=O)O,0,0.18659724,17357 -2207,C=CCN(CC=C)C(=O)c1c(OC)cccc1OC,0,0.27016515,11566 -2208,CN1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.15954798,19304 -2226,CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)oc1C,0,0.14594282,20255 -2244,COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.2644783,11919 -2247,CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(C)(=O)=O,0,0.39275694,6010 -2253,CC(C)C(NC(=S)NCc1ccccc1)C(=O)O,0,0.24689305,13085 -2262,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.2159223,15200 -2267,Cc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.55291307,2286 -2269,Cc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1,0,0.53202647,2632 -2272,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2510499,12811 -2281,O=[N+]([O-])c1ccc(O)c(NC(=S)Nc2ccccc2)c1,0,0.35344997,7397 -2302,CCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1,0,0.23555635,13870 -2332,COc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1,0,0.0866786,23379 -2334,Cc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21024735,15603 -2344,CCn1nc(CCC(=O)O)c2ccccc2c1=O,0,0.19663721,16600 -2380,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1,0,0.23111843,14173 -2383,COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1,0,0.23238207,14078 -2396,COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccc(O)cc2)cc1,0,0.5352211,2581 -2412,CCCCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.114078894,22231 -2445,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.3291089,8408 -2456,CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.28669637,10606 -2470,CCOC(=O)C1=C(C)C(c2ccccc2O)NC(=O)N1,0,0.38313726,6357 -2473,COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1O,0,0.8086596,237 -2478,Cc1ccc2[nH]c(=O)c(-c3nc4ccccn4c3NCc3ccco3)cc2c1,0,0.66390646,1020 -2516,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.13442202,20993 -2533,Cc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.17483273,18202 -2536,COc1ccccc1N1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O,0,0.5517039,2305 -2545,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3118973,9248 -2553,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1,0,0.118160166,22018 -2556,O=C(O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.07967069,23591 -2565,COc1ccc(NC(=O)CSc2ccc(C)cc2)cc1,0,0.27312398,11405 -2585,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.20612054,15906 -2589,CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.18092005,17784 -2606,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccc1,0,0.24064587,13524 -2611,CC(=O)C1C(c2ccccc2)c2c(n[nH]c2C)CC1(C)O,0,0.21315831,15376 -2628,Cc1ccc(C)n1-c1sc2c(c1C#N)CCCC2,0,0.4787474,3681 -2642,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)n1,0,0.14628336,20220 -2652,O=C(c1ccccc1)N1CCCc2ccccc21,0,0.31973964,8841 -2670,COCCCNc1ncnc2ccc(C)cc12,0,0.38738614,6199 -2672,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.09387337,23141 -2686,COc1ccc(NC(=O)CCN2CCCCCC2)cc1,0,0.23179702,14123 -2701,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccccc1,0,0.49088556,3389 -2719,CCOC(=O)CSc1nc2cc3c(cc2cc1CC)OCCO3,0,0.33074293,8331 -2729,CCCCc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.40704152,5562 -2738,COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.5298618,2672 -2743,COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.20429768,16042 -2748,CCOc1cccc(C(=O)Nc2nccs2)c1,0,0.30957204,9372 -2750,CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1,0,0.40156996,5710 -2772,O=C(NCCc1ccccc1)c1ccc(Cl)nc1,0,0.329629,8381 -2773,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.18973832,17129 -2801,Cc1nnc(C)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12,0,0.621865,1448 -2852,COc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2-c2ccccc2OC)cc1,0,0.15580459,19554 -2855,COCCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.21551673,15226 -2862,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)cc1OC,0,0.1748305,18203 -2867,CCC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.1879974,17248 -2901,COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)c1,0,0.19023107,17088 -2904,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccco1,0,0.21337697,15366 -2907,CC(CN1CCOCC1)OC(=O)C(C)(c1ccccc1)c1ccccc1,0,0.3064289,9534 -2916,COC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.09145381,23213 -2956,O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.19247834,16917 -2959,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nc2cccnc21,0,0.37144947,6739 -2980,CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccccc3F)CC2)cc1C,0,0.1541883,19677 -3010,Cc1sc2ncnc(N3CCC(C)CC3)c2c1C,0,0.37749636,6531 -3013,O=C(CSCc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14160506,20542 -3033,CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1,0,0.12558353,21575 -3043,CCOc1ccc(CNCc2cccnc2)cc1,0,0.25569066,12486 -3068,COc1cc(OC)cc(C(=O)NCCCN2CCOCC2)c1,0,0.24856484,12979 -3078,Cc1cc(N2C(=O)C3CC=CCC3C2=O)no1,0,0.17952867,17876 -3099,CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.15292893,19784 -3104,CCC(C)N(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.15226686,19832 -3108,O=C(Nc1ccccc1)N1CCc2ccccc21,0,0.26092947,12150 -3125,CCCCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.13432756,21001 -3143,CCOc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.17925662,17910 -3166,Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1,0,0.5355331,2573 -3190,COCCn1nnnc1C(CC(C)C)N1CCN(c2ccccc2)CC1,0,0.18467847,17492 -3192,COCCN1CC(=O)N(c2cc(C)ccc2C)C(c2ccc(N(C)C)cc2)C1=O,0,0.20287277,16130 -3205,CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1,0,0.54159915,2459 -3209,CCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.7223431,600 -3216,Cn1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc2ccccc21,0,0.24495587,13213 -3222,Cc1cccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccoc2C)c1,0,0.17415483,18247 -3229,Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1,0,0.36398405,7021 -3236,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.10380785,22725 -3247,Cc1ccc(NCc2nnc(SCC(N)=O)n2CC2CCCO2)c(C)c1,0,0.074701786,23727 -3263,N#CCSc1nnc(COc2ccccc2)n1-c1ccccc1,0,0.24883066,12961 -3279,CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.440049,4574 -3283,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.38086805,6428 -3292,O=C(NCc1ccccc1F)C1CCCN1C(=O)NC1CCCCC1,0,0.116881296,22076 -3298,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.19848137,16465 -3306,CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1,0,0.27397147,11365 -3353,COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(F)cc1,1,0.46948817,3890 -3374,CCCN1C2CCCC1CC(NC(=O)Nc1ccc(C(C)C)cc1)C2,0,0.2507019,12826 -3382,CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.17149025,18426 -3388,CCCCNC(=O)C1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.15113162,19892 -3397,Cc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.19642858,16622 -3435,COc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1,0,0.2722276,11451 -3451,O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl,0,0.5774556,1964 -3463,C/C(=N\NC(=O)CNc1ccccc1Cl)C(C)(C)C,0,0.28246585,10861 -3465,CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.13754924,20795 -3476,CCCCCCN=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.08842837,23327 -3490,CCOc1ccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)cc1,0,0.16584252,18831 -3509,CCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1,0,0.14036037,20618 -3519,CCOc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccc(C)cc2)cc1,0,0.29052016,10401 -3573,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)n2)c1,0,0.35004655,7525 -3575,CCCn1nnnc1SCC(=O)N1CCCC1,0,0.06684893,23876 -3591,COc1ccc(OCc2nc(N)nc(Nc3ccccc3)n2)cc1,0,0.6115725,1550 -3593,CCn1nnnc1SCC(=O)c1cccc(OC)c1,0,0.14401768,20385 -3596,CC(=O)CSc1nc2ccccc2o1,0,0.27687523,11189 -3651,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1,0,0.2499241,12880 -3679,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(C)CC1,0,0.0919171,23198 -3681,CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.31337532,9161 -3691,Cc1cc(N)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.520345,2827 -3720,Clc1ccc(CCNc2nc3ccccc3s2)cc1,0,0.4931019,3335 -3724,CCn1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc2ccccc21,0,0.2559323,12477 -3742,COc1ccc(-c2ccc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn2)cc1OC,0,0.29600918,10112 -3746,C=CCOc1c(CNc2ncn[nH]2)cccc1OCC,0,0.23103036,14180 -3762,CCN1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.13213061,21129 -3780,COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12,0,0.15334663,19739 -3787,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C,0,0.35287982,7416 -3790,CCOCC(=O)Nc1nc2ccccc2s1,0,0.2748,11310 -3793,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.329677,8378 -3796,CCOC(=O)C1CCN(C(=O)Cc2cccc3ccccc23)CC1,0,0.11199138,22340 -3816,COC(=O)c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.35308462,7412 -3828,CCN(Cc1ccccc1)C(c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C,0,0.25447962,12572 -3876,CC1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1,0,0.12720768,21473 -3879,COCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,0,0.32311115,8686 -3900,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)n2CC)cc1,0,0.20922543,15689 -3915,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1Cl,0,0.21670792,15147 -3925,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14731239,20152 -3929,Cc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1,0,0.3132123,9172 -3932,CCOC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.31096962,9296 -3957,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)o2)cc1,0,0.18304431,17604 -3958,CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1,0,0.3132228,9171 -3974,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1,0,0.08891747,23316 -3994,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.23673488,13794 -3999,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.12268564,21763 -4008,CCC(c1nnnn1C(C)(C)CC)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.23711218,13770 -4024,CC1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.059500236,23978 -4028,O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.104904376,22671 -4060,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.08386732,23455 -4074,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1,0,0.16831668,18656 -4076,CCn1cnc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21,0,0.465304,3987 -4081,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.2359476,13849 -4105,COc1ccc(OC)c(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.16473626,18904 -4129,CCC(c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1,0,0.3403562,7904 -4150,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1,0,0.234289,13948 -4163,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.2632687,12001 -4164,Cc1occc1C(=O)NCc1ccc(C(=O)O)o1,0,0.09538601,23089 -4202,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21510017,15260 -4213,Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1C,0,0.6508535,1153 -4220,COc1cc2[nH]cc(C(=O)NCc3cccs3)c(=O)c2cc1OC,0,0.18461905,17498 -4228,CC(C)(C)CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2cnccn12,0,0.37851936,6504 -4233,Cc1cc(C)cc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c1,0,0.056525636,24009 -4246,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1Cl,0,0.19304398,16870 -4251,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.16097875,19209 -4257,Cc1cc2ncn(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2cc1C,0,0.4223995,5078 -4268,CCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.202704,16149 -4272,Cc1ccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c2c1,0,0.20729515,15817 -4273,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1,0,0.23691306,13784 -4283,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.19831677,16477 -4295,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.21200676,15477 -4296,Cc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.10464468,22682 -4299,CCCCOc1ccc(S(=O)(=O)NC(=O)NCc2ccc(OCCC)cc2)cc1,0,0.24156846,13449 -4319,Cc1cc(C)n(CCSCC(=O)O)n1,0,0.10764218,22542 -4334,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1,0,0.39314246,5993 -4349,Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)n1,0,0.58579755,1861 -4351,O=S(=O)(c1ccccc1)N1CCCCC1c1cccnc1,0,0.24212761,13407 -4396,COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1,0,0.16649194,18788 -4462,CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1,0,0.12698168,21494 -4473,COc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.2620576,12074 -4475,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.22200702,14787 -4504,CCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1,0,0.21275383,15409 -4506,COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.18366358,17559 -4539,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1,0,0.24213684,13406 -4544,O=C(Nc1ccccc1C(=O)O)c1ccc(Br)o1,0,0.09842429,22968 -4547,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl,0,0.17964347,17865 -4564,Cc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1,0,0.12339989,21719 -4576,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.114409335,22217 -4577,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1,0,0.1769858,18073 -4582,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1,0,0.15693104,19470 -4604,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.09553548,23081 -4625,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.1932779,16858 -4631,O=C(CN1CCOCC1)Nc1ccccc1C(=O)O,0,0.065345384,23896 -4636,COc1ccc(Nc2nc(=O)[nH]nc2C)cc1,0,0.39339906,5985 -4655,COc1ccc(CCNc2nnc(C)c(=O)[nH]2)cc1OC,0,0.32719642,8493 -4708,CCOC(=O)Nc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.3776311,6526 -4720,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.3090982,9398 -4737,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1167075,22082 -4742,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.35985985,7167 -4744,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12819706,21410 -4749,Cc1nn(C(C)CC(=O)O)c(C)c1C,0,0.16329096,19019 -4757,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.39679018,5865 -4767,CC(C)c1nc2ccccc2n1CCC(=O)O,0,0.21756823,15091 -4779,CCCS(=O)(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1,0,0.2077117,15786 -4812,CN(C)CCCNc1cn[nH]c(=O)c1Cl,0,0.25562847,12491 -4845,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.1788822,17927 -4860,CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12,0,0.44808078,4379 -4861,Cc1cccc(NS(=O)(=O)c2cccs2)c1,0,0.25480363,12543 -4869,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16005622,19268 -4892,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1,0,0.065774255,23888 -4895,Cn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1,0,0.21531092,15245 -4909,CCC(C)Sc1nc2ccccc2c(=O)[nH]1,0,0.21447708,15307 -4914,COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)cc1,0,0.20952395,15658 -4934,Fc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1,0,0.25246572,12729 -4940,CC(Oc1ccccc1)C(=O)Nc1cccc(F)c1,0,0.16545282,18858 -4941,CCCCSc1nnc2c(n1)[nH]c1ccccc12,0,0.31168345,9262 -4961,CC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.12317399,21736 -4967,CC(C)Oc1ccc(Cc2cnc(N)nc2N)cc1,0,0.37742382,6533 -4969,COC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.15102422,19896 -4974,Cc1ccccc1/C(N)=N/OC(=O)/C=C/c1ccccc1,0,0.68235147,879 -5016,CC1CCc2c(nc3nc[nH]n3c2=O)C1,0,0.20608586,15911 -5021,CCOC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.17565592,18153 -5039,O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)Nc1ccccc1,0,0.22762719,14402 -5064,CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1,0,0.13960348,20669 -5091,COc1ccc(Nc2nc(NCCO)nc(OC)n2)cc1,0,0.43792036,4624 -5095,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.19415678,16791 -5107,Cc1cc(SCC(=O)c2ccccc2)nc(SCC(=O)c2ccccc2)n1,0,0.410123,5474 -5110,Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(N(C)C)cc1,0,0.39879104,5804 -5148,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(C)c(C)c3)c(C)s2)c1C,0,0.6503447,1156 -5152,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)c2csnn2)cc1,0,0.17887373,17928 -5172,COC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C,0,0.16168222,19163 -5181,CCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1,0,0.38735172,6201 -5197,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1,0,0.18188104,17699 -5209,CCOC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.32302263,8691 -5213,CN(C)c1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.2213121,14841 -5217,COCCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.10443954,22691 -5232,O=C1OC(Nc2ccccn2)c2ccccc21,0,0.3482161,7592 -5250,CC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.36413124,7014 -5253,Cc1nnc(SCc2ccccc2)n1CC1CCCO1,0,0.2160472,15186 -5258,Cc1ccc(-c2cc(C(=O)Nc3cnn(C(C)C)c3)no2)cc1,0,0.43188536,4793 -5262,COc1ccc(Cl)cc1C(=O)NCC#N,0,0.18413103,17528 -5263,CCCC(=O)NCCc1ccc(F)cc1,0,0.1650449,18886 -5269,C=CCNC(=S)/N=c1\sccn1C,0,0.29400912,10240 -5290,COc1cccc(C(=O)Nc2ccccc2)c1,0,0.318005,8936 -5294,Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,0,0.3901136,6102 -5298,Cc1cc(NC(=O)CSCCO)no1,0,0.11367391,22253 -5324,CN(C)CCN1CCc2ccccc21,0,0.2815039,10917 -5341,O=S1(=O)CC(O)C(Nc2ccccc2)C1,0,0.20828143,15755 -5369,COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1C,0,0.46651274,3959 -5376,CCNc1nnc(-c2ccncc2)s1,0,0.2597042,12224 -5415,O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.1785066,17956 -5421,CCOC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.26191747,12089 -5461,COc1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.40525946,5608 -5462,Cc1ccc2nc(-c3cc(N)cc(N)c3)oc2c1,0,0.6431347,1221 -5476,CCOC(=O)c1c(C)cc(C)n2c1nc1ccccc12,0,0.4288872,4876 -5481,Cc1ccc2nc(C)c(Cl)c(=O)n2c1,0,0.43198243,4789 -5489,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F,0,0.2722713,11449 -5500,CC1=C(CC/C(C)=N/NC(N)=S)C(C)(C)CCC1,1,0.47154567,3843 -5514,COc1cc(C(=O)NCC2CCCO2)cc(OC)c1OC,0,0.26092327,12151 -5521,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1,0,0.23992892,13561 -5533,Cc1ccc(N=C(NO)c2nonc2N)cc1,0,0.35894752,7207 -5570,CCC(=O)N(CC)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.40013477,5753 -5573,CCCCNC(=O)Nc1ccccc1C(=O)NCCC,0,0.13977732,20656 -5585,Cc1ccc2nc(N3CCN(C=O)CC3)nc(-c3ccccc3)c2c1,0,0.7473291,468 -5589,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1,0,0.23158242,14140 -5590,COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1,0,0.20876305,15720 -5600,FC(F)(F)c1cc(-c2ccccc2)nc2ncnn12,0,0.38722876,6207 -5609,CCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,0,0.3886591,6151 -5615,N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2,0,0.39203572,6038 -5627,COc1ccc(OC)c(C(=O)c2ccccc2)c1,0,0.35274538,7424 -5632,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(OC)cc1,0,0.43533683,4705 -5633,Cc1ccn2c(NC(=O)c3ccco3)c(-c3ccccc3)nc2c1,0,0.53294253,2616 -5635,CCOC(=O)CCSc1nc(C)c2cc(OC)ccc2n1,0,0.33091325,8319 -5659,Cc1cc(C)n(C(=O)c2c([N+](=O)[O-])cnn2C)n1,0,0.30694953,9506 -5661,CN(C)/C=N/c1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.34476712,7736 -5663,O=C(NCc1ccco1)c1sc2cc(F)ccc2c1Cl,0,0.30672345,9519 -5665,Cc1cc(C)n(C(=O)COc2ccc(Cl)cc2Cl)n1,0,0.15870385,19359 -5674,COc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.52387697,2772 -5698,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(F)cc1,0,0.15688697,19474 -5699,CCCNc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.2746816,11318 -5711,CC(C)CSc1nsc(N)n1,0,0.24292108,13358 -5725,CCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O,0,0.21024245,15604 -5749,COc1ccc2c(c1)C1=NN(/C(C)=C\C(C)=O)C(c3ccccc3)C1CC2,0,0.5199202,2837 -5758,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.28813577,10542 -5763,c1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.31314313,9179 -5768,COC1CCCCC1Nc1ccc(C)c(C)c1,0,0.20951515,15659 -5781,COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccccc2OC)cc1OC,0,0.23167995,14132 -5797,O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1,0,0.2401552,13551 -5806,Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cccnc2)cc1,0,0.30810612,9441 -5817,CC(=O)C1=C(O)C(=O)N(CCCO)C1c1ccccc1,0,0.19480237,16734 -5823,CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.3703402,6777 -5829,CCCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.23546854,13874 -5836,Clc1ccc(OCc2nc(-c3ccncc3)no2)cc1,0,0.18063429,17799 -5868,N#CC1=C(N)c2ccccc2CC12CCCCC2,0,0.37391445,6649 -5874,CC(C)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.4865696,3480 -5885,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cnccn1,0,0.29659587,10083 -5898,Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c1,0,0.6186355,1476 -5901,COc1ccc(CNc2ccccc2)cc1Br,0,0.30877888,9413 -5903,Cc1ccc(N=C2CCCN2Cc2ccccc2)c(C#N)c1,0,0.47785473,3704 -5907,COc1ccc(OCC(O)Cn2ccnc2C)cc1,0,0.09751991,23009 -5930,CC(O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.3220239,8733 -5931,Cc1c(NC(=O)OC(C)C)sc(=S)n1C,0,0.30334938,9699 -5942,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.2789071,11059 -5943,CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1,0,0.18370904,17554 -5945,COc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1,0,0.49373993,3321 -5996,O=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(F)cc2)cc1,0,0.37472147,6626 -5999,COC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1,0,0.1843749,17514 -6001,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,1,0.39492682,5933 -6016,Cc1cccc(N2C(=O)CS/C2=N\NC(=O)c2ccc(Cl)cc2)c1C,0,0.4314215,4807 -6018,COCCCn1c(C)nnc1SCC(=O)NCc1ccco1,0,0.15218306,19835 -6022,NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.22794734,14376 -6043,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.33001292,8367 -6073,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccc(Cl)c2)c1C#N,0,0.11494526,22195 -6099,C1CCN(Cc2nnnn2C2CCCC2)CC1,0,0.11195189,22341 -6131,c1ccc(C2=NC(c3ccccc3)N=C(c3ccccc3)N2)cc1,0,0.65119576,1148 -6136,O=C(NCc1ccccc1)C1COc2ccccc2O1,0,0.22363873,14674 -6163,Cc1c(NC2=NC(C)(C)Cc3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.390521,6088 -6205,Cn1c(-c2ccccc2Br)n[nH]c1=S,0,0.21038735,15594 -6220,O=c1cc(-c2ccc(F)cc2)oc2ccccc12,0,0.60159886,1677 -6253,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.24930368,12925 -6277,O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.42104337,5129 -6282,Cc1nc2ccccc2c2nc(N)nn12,0,0.39706928,5857 -6292,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.150318,19937 -6302,Cc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,0,0.29545695,10151 -6307,O=C(NCC(O)CO)c1ccc2[nH]c3ccccc3c2c1,0,0.36885387,6836 -6345,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(CC)cc1,0,0.48796192,3444 -6375,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,0,0.10160953,22829 -6387,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1,0,0.28018317,10984 -6392,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C,0,0.17720073,18047 -6417,COc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.30647227,9533 -6418,CCOc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,0,0.09277331,23174 -6426,CCOCN(C(=O)Cn1c(C(C)O)nc2ccccc21)c1c(C)cccc1CC,0,0.42662686,4948 -6441,CCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C,0,0.27427533,11349 -6468,Cc1ccc2nc3sc(C(=O)NCc4ccco4)c(N)c3cc2c1,0,0.67359895,941 -6474,CCC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.26992384,11576 -6483,CCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N,0,0.2644491,11921 -6487,CN1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,0,0.092540056,23182 -6496,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.339718,7937 -6519,COc1ccccc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.15268143,19805 -6521,C=CCNC(=S)NNC(=O)c1ccc(OCCCC)cc1,0,0.41981983,5162 -6536,FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1)C(F)(F)F,0,0.5463626,2377 -6544,Cc1cc(C)c(N=C2CCCN2Cc2ccccc2)c(C#N)c1,0,0.53603375,2570 -6548,CC(C)C(=O)N1CCC(CN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.071164265,23809 -6558,O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1,0,0.3143555,9112 -6563,CC(C)CC(O)(CC(C)C)C(=O)NNc1ccccc1,0,0.27833983,11093 -6565,CC1CCc2c(sc3ncnc(SCC(=O)c4ccccc4)c23)C1,0,0.39315417,5991 -6580,Cc1cc(N2CCOCC2)nc2ccccc12,0,0.3366261,8056 -6586,Cc1cc(C)cc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)c1,0,0.09977841,22913 -6596,COc1cc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc(OC)c1OC,0,0.47687694,3722 -6611,Cn1nnnc1SCC(=O)NCc1ccccc1,0,0.16546471,18856 -6615,Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1,0,0.44704714,4399 -6628,CCc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1,0,0.24441376,13245 -6643,CCOC(=O)CSc1nnc(-c2cccnc2)o1,0,0.1549452,19613 -6678,CCC(=O)Nc1nc(CC(=O)Nc2ccccc2OC)cs1,0,0.33486998,8144 -6689,O=c1c2ccccc2ncn1-c1cccc(Cl)c1,0,0.47472903,3772 -6708,CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.098716006,22958 -6723,COC(=O)C(O)(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)C(F)(F)F,0,0.29166257,10345 -6735,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1,0,0.38342348,6343 -6742,CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(C)OC1,0,0.17962743,17867 -6755,COc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.44910684,4357 -6765,CC1Oc2ccccc2OC1C(=O)Nc1ccccn1,0,0.23450217,13931 -6766,CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C,0,0.089815885,23282 -6788,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)OC1CCCCC1,0,0.071278766,23807 -6797,COc1ccc(-c2nnc(SCc3cccnc3)o2)cc1,0,0.12093082,21866 -6810,COc1ccccc1OCCn1cc(C#N)c2ccccc21,0,0.5526791,2292 -6831,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(C)n1,0,0.17764343,18014 -6841,COc1ccc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cc1,0,0.26749486,11722 -6856,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1,0,0.52049536,2821 -6879,COc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1,0,0.5528104,2289 -6897,c1ccc(-c2cn3c(n2)SCC3)cc1,0,0.23689555,13787 -6949,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)cc1,0,0.62905294,1369 -6956,Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1,0,0.2669789,11759 -6961,Cc1ccc(C(=O)NCc2ccccn2)c(Cl)c1,0,0.16831969,18655 -6980,CC(=O)NC1C(=O)Nc2c(C)cc(C)cc21,0,0.2866518,10610 -6982,CC(=O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1,0,0.3206362,8802 -7037,CC1CC(C)CN(Cc2nc(N)nc(Nc3ccccc3)n2)C1,0,0.31732005,8962 -7060,Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1,0,0.6115464,1551 -7092,Cc1cc(C)c(C)c(Cn2c(CO)nc3ccccc32)c1C,0,0.52350515,2779 -7107,CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2,1,0.6296851,1364 -7120,CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.09299613,23168 -7129,CCc1nc2scc(-c3cccs3)c2c(=O)o1,0,0.5573494,2229 -7139,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.17268991,18336 -7172,Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1C,0,0.26115614,12134 -7175,CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.4611016,4075 -7185,O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21,0,0.47777185,3705 -7187,CCC(=O)c1cn(CC(=O)OC)c2ccccc12,0,0.21919733,14988 -7188,COc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.1559109,19545 -7190,CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C,0,0.5307961,2657 -7204,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1Cl,0,0.098279215,22981 -7218,CC1CCN(C(=O)Oc2c(Cl)cc(Cl)c3cccnc23)CC1,0,0.51885843,2854 -7224,CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2,0,0.20320445,16110 -7225,COc1ccccc1C(CC(N)=O)c1ccco1,0,0.17580949,18144 -7250,CCOC(=O)CC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1,0,0.32559597,8565 -7262,N#CC(=C1CCCC1)c1nc(-c2ccccc2)cs1,0,0.34906644,7560 -7271,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1,0,0.20659226,15873 -7279,COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.2848078,10719 -7286,CCc1nc(-c2ccc(C)nc2OC)no1,0,0.30703413,9501 -7287,CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1,0,0.21576095,15209 -7296,COc1cccc2cc(C(=O)N3C(C)CCCC3C)c(=O)oc12,0,0.35925108,7193 -7305,COC(=O)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1,0,0.6403385,1258 -7333,CN(C)C(=O)Oc1cccc(NC(=O)N2CCOCC2)c1,0,0.09149927,23210 -7343,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cn2)c1,0,0.48092553,3626 -7344,CC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,0,0.23098576,14182 -7353,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.41064763,5451 -7363,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1,0,0.103966355,22718 -7365,COC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.33404484,8179 -7378,COc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1,0,0.37682498,6554 -7380,COc1cccc(OC)c1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1,0,0.13134654,21189 -7409,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.08532398,23413 -7416,CC(C)Oc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.37545148,6606 -7429,O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1,0,0.42170525,5103 -7457,CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)ccc2OC)nc1N,0,0.26127237,12129 -7496,OC1CCN(c2c3c(nc4cc(-c5ccc(Cl)cc5)nn24)CCC3)CC1,0,0.49544102,3285 -7500,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1,0,0.12714191,21478 -7532,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1ccccc1,0,0.09538651,23088 -7546,COCCNC(=O)c1ccc(CN2CCOCC2)cc1,0,0.22001392,14931 -7597,COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1,0,0.31133613,9276 -7609,CCCNC(=O)Nc1ccc2c(c1)nc(C)n2C,0,0.28524756,10697 -7614,Cc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1,0,0.50488913,3103 -7639,Cc1cccc(NC(=O)CC2NCCNC2=O)c1,0,0.15748967,19435 -7652,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.31230614,9226 -7658,Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.20626931,15892 -7662,CCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N,0,0.31440118,9108 -7717,COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.3156795,9041 -7729,O=c1cc(O)n(-c2ccccc2)c(=S)[nH]1,0,0.24923213,12929 -7736,CC1CCN(C(=O)CCCOc2ccc(Cl)cc2)CC1,0,0.17065579,18477 -7738,CC(=O)Nc1sc(NC(=O)c2ccc(C)cc2)nc1-c1cccs1,0,0.5397766,2489 -7739,Cc1c(N)cccc1-c1nc2ccccc2[nH]1,0,0.6571636,1083 -7747,COc1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.26397654,11960 -7749,Cc1ccc(CC(=O)N2CCOCC2)cc1,0,0.16216192,19110 -7769,Cc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc1,0,0.62567735,1412 -7775,CCOC(=O)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.12520793,21597 -7788,CC(C)(C)n1nnnc1CN(Cc1cccnc1)Cc1ccccc1Cl,0,0.34260324,7813 -7796,CCOC(=O)c1cc2occc2n1Cc1c(F)cccc1Cl,0,0.3325678,8254 -7803,CC1Sc2ccccc2N(CC(=O)N(C(C)C)C(C)C)C1=O,0,0.08686233,23374 -7818,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1,0,0.20484525,15999 -7822,Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1,0,0.2073977,15811 -7832,COc1ccc(CNC2CCCC2)c(OC)c1OC,0,0.29530314,10162 -7846,O=C(COc1ccc(Cl)cc1)N1CCCCC1,0,0.10385156,22722 -7847,CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C,0,0.64083606,1251 -7852,CC(c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.1977814,16518 -7875,COc1cc(C=O)ccc1OCC(=O)N1CCOCC1,0,0.10884348,22483 -7894,CCCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)COC)cc1[N+](=O)[O-],0,0.40124694,5719 -7902,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cccc(OC)c2o1,0,0.253106,12685 -7910,COc1ccc(-c2cc(C)nc3nc(N)nn23)cc1,0,0.38426447,6314 -7912,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2ccccc2o1,0,0.24478959,13226 -7919,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)cc3)=NO2)CC1,0,0.2911897,10367 -7952,CC(C)n1c(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)nc2ccccc21,0,0.30412313,9653 -7954,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1,0,0.4141531,5332 -7961,CCn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.35520175,7338 -7962,CCOC(=O)CC1NC(=O)c2ccccc21,0,0.262904,12020 -7963,COC(=O)c1ccc2ccn(CC(=O)NC3CCCCC3)c2c1,0,0.11880016,21980 -7968,COc1ccc(C(=O)NCC2OCCc3ccccc32)cc1,0,0.25919306,12264 -7993,COc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1,0,0.123499274,21713 -8011,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C,0,0.14645347,20211 -8024,O=C1OCCC1Sc1nnnn1-c1ccccc1,0,0.23853256,13665 -8026,CC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C,0,0.40273222,5677 -8037,Cc1cccc(OCCCn2c(=O)sc3ccccc32)c1,0,0.38925508,6130 -8051,CCn1ccc(C(=O)Oc2ccc(Cl)cc2)n1,0,0.29813382,9995 -8092,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.15066245,19912 -8129,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.34021154,7914 -8138,O=C(COc1ccc(Cl)cc1)N1CCCC1,0,0.10385156,22723 -8143,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1,0,0.446583,4416 -8158,Cc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2C,0,0.25323164,12672 -8159,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl,0,0.8138812,224 -8181,COc1ccc2c(c1)c(C(=O)O)c(C)n2C(C)C,0,0.14767268,20125 -8191,O=S(=O)(c1ccccc1)N1c2cc(Cl)ccc2Oc2nc3ccccc3nc21,0,0.7994989,262 -8220,Cc1ccc(OCCn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.15451072,19651 -8228,CCNc1nnc(CSc2nc3ccccc3s2)s1,0,0.25516877,12517 -8235,CCCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.16808456,18673 -8237,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.35505038,7342 -8243,CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O,0,0.5917934,1792 -8244,CCc1ccc2oc(C(=O)NCc3ccncc3)c(C)c2c1,0,0.32978547,8375 -8252,CCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.1774487,18026 -8253,CCc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.18163979,17717 -8254,CCOc1cc(C(N)=O)cc(Br)c1OC,0,0.41223297,5412 -8266,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(Cl)cc1,0,0.5257912,2734 -8278,Cc1nonc1OCC(C)(COc1nonc1C)NC(=O)c1ccc(Cl)cc1,0,0.46290374,4038 -8287,CCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1C#N,0,0.28582814,10665 -8291,CCCCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.22087058,14873 -8324,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,0,0.2046162,16016 -8331,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccco2)cc1,0,0.2976482,10026 -8336,CCCCNC(=O)C1(c2ccc(OC)cc2)CCOCC1,0,0.29122537,10363 -8353,Cc1nnc(NC(=O)CSc2nccn2C)s1,0,0.1976039,16527 -8390,Nc1ccc2c(c1)C(=O)N(CCCCCC(=O)O)C2,0,0.20156907,16235 -8394,CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N(CC)CC,0,0.16736445,18733 -8396,O=C(O)c1cn(-c2ccccc2)nc1C(=O)O,0,0.09392809,23139 -8397,CC(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O,0,0.6038846,1650 -8400,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C)c2)cc1,0,0.21124189,15535 -8433,COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12,1,0.6688506,975 -8447,CCOC(=O)c1c(N=CN(C)C)c(C#N)c2n1CCCC2,0,0.46710798,3943 -8450,COc1ccc(C(=O)Nc2ccccn2)cc1,0,0.32187712,8738 -8456,O=c1cc(C(F)(F)F)oc2c1ccc1ccccc12,0,0.49628088,3274 -8463,CCN(CC)Cc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12,0,0.50085604,3183 -8471,CCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S,0,0.25176102,12772 -8472,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCOCC1,0,0.22781412,14387 -8489,CCOC(=O)N1CCN(C(=S)NC(C)(C)C)CC1,0,0.2003438,16327 -8492,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,0,0.17483355,18201 -8501,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3sc(C)nc3c2)c1,0,0.28775036,10558 -8512,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc2c(c1)OCCO2,0,0.27931666,11024 -8516,N#CC(C#N)=C1CCc2ccccc2N1,0,0.34651053,7660 -8518,CC1CCc2c(sc(NS(=O)(=O)c3ccccc3)c2C(=O)OC(C)C)C1,0,0.31829983,8920 -8521,COC(=O)c1cc(=O)nc2sc3cc(OC)ccc3n12,0,0.46568787,3979 -8524,Cc1nnsc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.42727712,4931 -8538,Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.38513434,6287 -8561,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1,0,0.41738838,5225 -8582,COc1ccnc(CSC(N)=Nc2cccc(F)c2)c1,0,0.3186415,8903 -8590,CSc1n[nH]c(NCc2ccc(C)cc2)n1,0,0.34654456,7659 -8594,C=CCO/N=C(\C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.57798284,1960 -8602,C#CCOC(=O)c1ccccc1C(=O)O,0,0.073936924,23743 -8625,O=c1[nH]nc(Cc2ccc(Cl)cc2)c2ccccc12,0,0.5718924,2046 -8637,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C,0,0.17928952,17905 -8660,Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccc(C(C)(C)C)cc1,0,0.35572395,7316 -8662,CC(C)C(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)C(C)C,0,0.19366348,16828 -8686,CCCCNC(=S)NNC(=O)c1csc(CC)c1,0,0.37267312,6691 -8687,CCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.40980163,5481 -8704,CNc1nc(N(C)C)nc(N(C)C)n1,0,0.29027775,10415 -8717,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.099865906,22908 -8722,CCOC(=O)c1ccccc1NC(=O)Cc1ccccc1OC,0,0.29394528,10243 -8743,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(F)cc1,0,0.3042221,9645 -8760,COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C,0,0.3190593,8879 -8779,CCOC(=O)c1nn(-c2ccccc2C)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.37080175,6762 -8788,COc1ccc(/C(C)=C(\C#N)C(=O)OC(C)C)cc1OC,0,0.25862828,12307 -8789,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,0,0.67456055,932 -8792,O=c1[nH]ncc(NCCCO)c1Cl,0,0.2119914,15478 -8806,Cc1ccc(NC(=S)NNC(=O)C2CC2c2ccc(C)cc2)cc1,0,0.32141888,8765 -8811,CC(/C=C/c1ccccc1)=N/NC(=O)c1cnccn1,0,0.72149795,606 -8829,Cc1nn(C(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Cl,0,0.47272068,3821 -8832,COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1cccc(OC)c1,1,0.6609205,1049 -8838,O[C@@H](CNC[C@H](O)c1ccccc1)c1ccccc1,0,0.42440003,5010 -8841,CCc1cc(C(=O)Nc2ccc(C)cc2Br)cs1,0,0.36992353,6792 -8848,CCOC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.18188094,17700 -8858,CCSc1nnc(NC(=O)c2cccnc2Cl)s1,0,0.2163435,15166 -8866,Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1,0,0.5045602,3109 -8874,CCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C,0,0.3828228,6372 -8875,COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl,0,0.52769864,2707 -8917,COC(=O)c1cccc(-n2cnnn2)c1,0,0.22342125,14690 -8921,CCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC,0,0.16018564,19263 -8925,CCn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.49681428,3261 -8929,Fc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1,0,0.63252306,1337 -8937,N=C1N(/N=C/c2ccccc2)C(=Nc2ccccc2)C(=S)N1c1ccccc1,0,0.57104087,2063 -8972,S=C1NCCc2ccccc2C1c1ccccc1Cl,0,0.49534264,3287 -8973,S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,0,0.6129911,1529 -8990,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,0,0.3500906,7522 -9005,CCOc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.16355251,18996 -9022,Cc1cc(C(F)F)nn1CC(=O)NCc1ccccc1F,0,0.25060874,12839 -9033,CCOc1ccc(N2C(=O)CC(n3ccc(C)n3)C2=O)cc1,0,0.23862611,13661 -9044,CCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.34225264,7825 -9048,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSCC1,0,0.2236191,14676 -9058,CC1CSc2ccccc2NC1=S,0,0.36437774,7004 -9069,CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC,0,0.42378256,5033 -9087,CC(C)(C)SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1864838,17366 -9127,CC(C)CC(CO)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.15697987,19463 -9148,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,0,0.8877297,77 -9153,COc1ccccc1CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.40346503,5660 -9154,O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1,0,0.49784353,3239 -9164,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1,0,0.21054094,15583 -9187,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)C(C)C)cc23)cc1,1,0.8060263,242 -9190,COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4)ccc3[nH]2)c1,1,0.8102276,232 -9193,COc1cc2[nH]c(-c3ccc(C)cc3)cc(=O)c2cc1OC,0,0.7131973,663 -9228,O=c1cc(-c2ccccc2Cl)oc2cccc(O)c12,0,0.6231454,1433 -9251,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1,0,0.20321918,16105 -9259,CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O,0,0.259027,12282 -9260,CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.267688,11709 -9271,O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc(O)c12,0,0.6839889,866 -9283,CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(=O)OC,0,0.34042206,7901 -9285,COc1ccc2c(c1)C(=O)[C@@H](O)[C@H](c1ccc(OC)c(Br)c1)O2,1,0.6984185,755 -9298,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.22422819,14638 -9304,CC[C@H](C)C1NC(=O)[C@H](CC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC(C(N)=O)NC1=O,0,0.16741508,18731 -9347,CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.29046747,10403 -9351,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.12384266,21689 -9359,Cc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1,1,0.774381,360 -9368,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl,0,0.62740934,1390 -9383,Cc1ccc(-c2cc(=O)c3ccc(Cl)cc3[nH]2)cc1,0,0.7286374,566 -9386,COc1ccc(/C=C/C(=O)c2ccccc2O)cc1,1,0.86120695,123 -9399,CNc1ccccc1C(=O)OCC(C)=O,0,0.16169782,19161 -9401,CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC,0,0.42373824,5037 -9407,COC(=O)N[C@H](CC(C)=O)c1cccc(C(F)(F)F)c1,0,0.1686023,18638 -9409,COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.14994961,19962 -9436,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CCC1=O,0,0.22757725,14407 -9439,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.10323555,22761 -9450,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.24041036,13540 -9457,O=C(c1cccc(Cl)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.22377938,14663 -9464,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.0862067,23390 -9486,C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O,0,0.37272346,6688 -9491,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2Cl)o1,0,0.37019426,6780 -9514,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1,0,0.6039395,1647 -9521,O=c1cc2c(nn1Cc1ccc(Cl)cc1Cl)-c1ccccc1CC2,0,0.60777575,1595 -9534,COC(=O)CSc1snnc1-c1ccc(F)cc1,0,0.14353716,20418 -9548,CCCCOc1ccc(C(=O)N2CCCC2)cc1,0,0.28875816,10509 -9549,Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,0,0.6032748,1657 -9559,COc1cccc(C(C#N)N2CCOCC2)c1,0,0.26339164,11996 -9566,Cc1ccc(CNc2ncnc3cc(Cl)ccc23)o1,0,0.5819376,1914 -9583,CCCNC(=O)Cn1c(=O)oc2ccccc21,0,0.0892767,23301 -9586,O=[N+]([O-])c1cccc2n[nH]nc12,0,0.29609185,10105 -9599,O=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.30679294,9516 -9628,C=CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S,0,0.36987343,6795 -9653,COC(=O)c1noc(-c2ccc(C)cc2)n1,0,0.19272994,16891 -9686,Cc1ccc(/C=C/C2=NN(Cc3ccc(Cl)c(Cl)c3)C(=O)CC2)cc1,0,0.64866036,1169 -9700,CCCSc1nc(C)c(C(C)=O)cc1C#N,0,0.2938656,10248 -9727,CCc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,0,0.5245526,2762 -9728,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Cl)c1,0,0.7009266,741 -9747,C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(F)cc1,0,0.43279672,4763 -9753,Cc1nc2ncnn2c(C)c1Cc1c(Cl)cccc1Cl,0,0.3424987,7820 -9763,O=C1Cc2ccccc2C(=O)N1Cc1ccccc1,0,0.42887676,4877 -9791,COc1ccc(N2CCN(CCNC(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.29326546,10275 -9795,CN1C(=O)N(C)C2(c3ccccc3)N(C(C)(C)C)C(=O)NC12c1ccccc1,0,0.4747831,3770 -9827,Cc1cc(Oc2ccc(C#N)cc2)nc(NCc2ccccc2)n1,0,0.54733735,2365 -9838,O=C(Nc1ccc(F)cc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2,0,0.41026852,5464 -9854,Cc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)o1,0,0.6131607,1526 -9856,CCCOP(=O)(OCCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1,0.3960645,5899 -9857,COC(=O)C(C)Sc1n[nH]c(=S)s1,0,0.17394018,18257 -9860,CCOP(=O)(OCC)C(CC)N1CCOCC1,0,0.31118006,9286 -9871,CC(=O)N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.26080447,12159 -9877,CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.13542034,20937 -9883,CC(=O)COc1ncn(-c2ccccc2)n1,0,0.1742891,18239 -9889,CC(=O)/C(=C/N(C)C)Sc1ccc(C)cc1,0,0.26751032,11719 -9907,COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl,0,0.4101651,5473 -9928,CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccc(Br)cc1,0,0.53447604,2595 -9933,O=C(c1cc(Br)c(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.22170016,14810 -9940,COC(=O)[C@H](CC(C)C)NC(=O)NCCCc1ccccc1,0,0.18234813,17661 -9942,Nc1nnc(CSCc2ccc(Cl)cc2)s1,0,0.1958224,16669 -9982,Cc1ccc(OCCSc2nc(NC(C)C)nc(NC(C)C)n2)cc1,0,0.34728867,7626 -10001,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cnccn1,0,0.65604347,1096 -10007,COC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F,0,0.3520012,7456 -10019,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccco1,0,0.48424232,3539 -10020,CCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,0,0.39403233,5967 -10024,CC(C)Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.26030308,12189 -10048,CC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.3525693,7434 -10063,COc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.367464,6878 -10064,C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2,0,0.23834269,13677 -10065,COc1ccc(C(=O)/C(=C\c2sccc2C)c2nc3ccccc3o2)cc1,0,0.8147192,222 -10075,O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C=NCCN1CCCCC1,0,0.19972794,16374 -10102,CCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O,0,0.18759371,17277 -10112,CCC(=O)NC(Nc1nc(C)cs1)(C(=O)OC)C(F)(F)F,0,0.20120047,16264 -10114,Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccccc1,0,0.39288408,6003 -10136,Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)cc1,0,0.84195906,162 -10142,O=C(CC1NCCNC1=O)Nc1cc(Cl)cc(Cl)c1,0,0.24054562,13532 -10156,Cc1ccc(-n2cnn(C)c2=S)cc1,0,0.33348176,8210 -10169,CCOC(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.13699134,20829 -10181,N#Cc1c(-c2ccc(Br)cc2)nc2n(c1=O)CCCS2,0,0.45644966,4167 -10187,CCOC(=O)c1cc(NC(=O)N(CC)CC)c(C)nc1C,0,0.21768111,15082 -10219,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O,0,0.65668637,1089 -10221,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2cccc(C(F)(F)F)c2)c1S(C)(=O)=O,0,0.6031155,1660 -10224,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)n2O)c1,0,0.593714,1766 -10235,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.3470535,7638 -10238,Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1,0,0.22175007,14803 -10242,CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2C)c1,0,0.31637123,9007 -10251,CCCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.21173285,15501 -10272,O=C(Nc1cccc(Cl)c1)OCc1cncs1,0,0.27310959,11407 -10275,CNC(=O)c1ccc(-c2ccc(OC)cc2)s1,0,0.38094345,6426 -10295,Cc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.27136773,11492 -10296,Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1,0,0.40572235,5587 -10306,Cc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,0,0.25750783,12385 -10317,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,0,0.23464365,13921 -10320,O=c1c(-c2ccnn2-c2cccc(Cl)c2)cnc2n1CCS2,0,0.28522274,10700 -10326,Cc1nn(-c2ccc(Cl)c(Cl)c2Cl)c(=O)c2ccccc12,0,0.60423857,1642 -10352,O=C1CCCN1c1ccc(Br)cc1,0,0.22089091,14872 -10376,CC(=O)c1c(C)nc2ccc(Cl)cn12,0,0.3244054,8625 -10380,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOC,0,0.44296765,4506 -10386,CNC(=O)c1sccc1SCc1c(Cl)cccc1Cl,0,0.29360253,10263 -10401,COc1ccccc1CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N,0,0.6121933,1539 -10402,CCCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.23565717,13861 -10408,CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.17665432,18094 -10413,CN1c2ccsc2C(O)=C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O,0,0.4231866,5054 -10434,COC(=O)/C=C/CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,0,0.33813486,7994 -10447,CN(C)C(C/C=N/OCc1c(Cl)cccc1Cl)=C(C#N)C#N,0,0.4759239,3750 -10448,CN(C)C(C/C=N/OCc1ccc(Cl)cc1)=C(C#N)C#N,0,0.45188242,4291 -10455,C/C(=N/OC(=O)N(C)C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.22374973,14665 -10462,COc1ccc(OC)c(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)c1,0,0.5638414,2148 -10479,CCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.21430843,15315 -10504,COC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.36112162,7122 -10507,COC(=O)CSc1snnc1-c1ccc(Cl)c(Cl)c1,0,0.15433,19668 -10508,CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.22488293,14583 -10527,Cc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.65300775,1138 -10564,O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.20420851,16047 -10571,COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC,0,0.64802736,1175 -10584,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,0,0.35070342,7503 -10608,O=C(O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.20271498,16147 -10620,CCN(CC)C(=O)c1ccc2nc3ccccc3nc2c1,1,0.37405354,6642 -10633,CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.23255204,14068 -10650,Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(Cl)cc3Cl)n2)cc1,0,0.78626835,315 -10666,CCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1cc(C)ccc1C,0,0.42828092,4894 -10674,CNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.5355068,2574 -10693,COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1,1,0.532519,2628 -10704,CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.13733299,20811 -10706,COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3,0,0.6579142,1075 -10712,CSc1nc(N)c2c3c(sc2n1)COC(C(C)C)C3,0,0.5057815,3082 -10713,C/C(CC1(O)C(=O)Nc2ccccc21)=N\O,0,0.22293517,14721 -10761,CN(C)/C=C1/N=C(c2ccccc2)OC1=O,0,0.26533186,11868 -10765,Cc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2)n1,0,0.54738796,2363 -10831,CC(C)CC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.14838456,20072 -10842,COc1ccccc1-c1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1,0,0.7748702,356 -10844,CCCCCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.15998808,19274 -10854,CC(Oc1ccc(Cl)cc1)c1ccnn1S(C)(=O)=O,0,0.07471555,23725 -10858,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccccc1,0,0.5534184,2280 -10870,O=C(O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.15853883,19371 -10913,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1,0,0.45326275,4245 -10922,Cc1nnc(SCC(=O)N2CCc3ccccc3C2)s1,0,0.095273525,23096 -10933,CN(O)/C=C1\C(=O)Nc2ccccc21,0,0.4894216,3415 -10941,COc1ccc(Nc2nc(-c3cccs3)cs2)c(OC)c1,0,0.5858764,1860 -10943,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.16138406,19186 -10947,COc1ccc(OC(C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.27427748,11348 -10965,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc(Cl)cc2)=NO1,0,0.5185871,2856 -10967,CCC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.06552195,23893 -11001,CC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.15589911,19547 -11004,C=CCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C,0,0.3210287,8785 -11008,CN(C)C(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.29494205,10179 -11025,Fc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.22201334,14785 -11036,COc1ccc(-c2noc(CN(C(=O)c3cccs3)C(C)C)n2)cc1,0,0.123921864,21679 -11053,C=C(C)CN1C(=O)c2ccccc2C1=O,0,0.12822768,21408 -11054,O=c1oc(-c2cccc(Cl)c2)nc2c1cnn2-c1ccccc1,0,0.5871028,1847 -11064,Cc1nc2nc(-c3ccco3)[nH]n2c(=O)c1C,0,0.5239249,2771 -11066,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)c1ccccc1,0,0.21104759,15551 -11075,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Br)cc1,1,0.27393508,11366 -11079,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(C)C1=O,0,0.6641482,1016 -11080,COCCOC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12,0,0.47353506,3797 -11085,CCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F,0,0.25129494,12796 -11103,CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1,0,0.4395897,4585 -11130,COC(=O)Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1,0,0.2925204,10307 -11160,O=C(/C=C/c1ccc(Cl)c(Cl)c1)n1cccn1,0,0.6458022,1197 -11169,Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.24165408,13440 -11190,OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl,0,0.6032136,1658 -11268,CCOC(=O)CCc1c(C)c2ccc(OCC)c(C)c2oc1=O,0,0.13490239,20966 -11272,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.2503572,12853 -11275,CC(Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1,0,0.16763487,18711 -11295,CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C,0,0.33245903,8259 -11307,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1,0,0.12325494,21729 -11346,CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1,0,0.50008494,3194 -11353,CCOc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OCC,0,0.23538528,13879 -11383,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)c1,0,0.2543534,12582 -11413,O=C(NCC(F)(F)F)Nc1ccccn1,0,0.19905569,16428 -11416,COc1cc(CNC(C)(C)CO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.31289488,9189 -11418,Cc1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1,0,0.29586452,10123 -11422,C/C(=C(\C#N)C(=O)NCc1ccccc1)N(C)C,0,0.25374457,12624 -11426,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2,0,0.29947752,9928 -11428,CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21,1,0.6577867,1077 -11432,CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1,0,0.26006842,12206 -11434,CC(=O)c1cccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)c1,0,0.11028021,22415 -11468,Cc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.41981208,5163 -11470,COCCNC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21,0,0.1513451,19882 -11473,O=C(Nc1ccccc1Cl)c1ccccc1Cl,0,0.36858526,6842 -11475,COC(=O)c1cc(OC)ccc1-c1ccc(OC)cc1,0,0.52018017,2832 -11479,CC(C)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.056134786,24014 -11487,O=C(NCc1ccc(Cl)cc1)c1cc2ccccn2n1,0,0.24136779,13473 -11497,CC(C)(C)S(=O)c1cccs1,0,0.29227597,10318 -11543,CSc1nc(C)cc(SCC(=O)Nc2ccccc2)n1,0,0.26629654,11801 -11561,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1C,0,0.17476621,18207 -11573,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1,0,0.27987853,10997 -11576,COCC(=O)Nc1ccc(Br)cc1,0,0.20584118,15932 -11590,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccccc1,0,0.32575434,8560 -11606,CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1,0,0.36598566,6931 -11612,CC(=O)OCCOc1nc(NC(C)C)nc(NC(C)C)n1,0,0.23823927,13685 -11617,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.45662665,4161 -11636,Cc1cccc(/C(N)=N/OC(=O)c2ccco2)c1,0,0.259991,12211 -11660,O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc(F)cc1,0,0.25561723,12492 -11667,O=C(COc1ccc(Cl)cc1Cl)N1CCCC1,0,0.11208705,22333 -11710,COc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.3344126,8159 -11739,COc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1,0,0.37605083,6579 -11753,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.15345009,19731 -11770,CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.30847555,9428 -11798,N#Cc1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc12,1,0.92813545,28 -11828,Clc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.55831546,2216 -11839,CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC,0,0.49284706,3343 -11847,CCc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.1849873,17471 -11853,CSc1ccccc1NC(=O)c1cc(C2CC2)on1,0,0.35562176,7321 -11856,OCCN(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1,0,0.3633733,7040 -11872,CC(C)CNC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.16670647,18776 -11897,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3o2)CC1,0,0.2001096,16341 -11915,CCCCNC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.22678162,14460 -11920,COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1OC,0,0.4404561,4568 -11927,Cc1cc(NC(=O)/C=C/c2ccccc2)no1,0,0.613264,1524 -11929,CNC(=O)Nc1ccc2snnc2c1,0,0.24866405,12974 -11939,O=C1OCC/C1=C\c1ccccc1,0,0.3698143,6798 -11948,COc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1,0,0.22761202,14405 -11959,C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1,0,0.37674254,6556 -11964,CO/N=C(\C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.21288687,15398 -11993,Cc1ccc(-c2nc3ccsc3c(=O)o2)cc1,0,0.41095862,5441 -11997,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(C)c(C)c2)CC1,0,0.16882469,18620 -12016,CCOc1ccccc1CNC(=O)Cn1c(=O)oc2ccccc21,0,0.11603864,22123 -12020,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.30392012,9662 -12027,CCOc1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.5048607,3105 -12034,CCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-],0,0.42508113,4989 -12036,C=CCS/C(=N\n1cnc2ccccc2c1=O)N(CC)CC,0,0.36914042,6826 -12056,CC(C)NC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.23905374,13627 -12057,CC(C)(C)c1ccccc1OCCOCCSc1ncccn1,0,0.16052938,19231 -12063,Clc1ccc(CSc2nnnn2-c2ccc3c(c2)OCO3)c(Cl)c1,0,0.1579881,19394 -12072,CCC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.28541645,10681 -12135,Cc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C,0,0.49970794,3202 -12141,CC1=CC(C)(C)NC(=S)N1c1ccccc1,0,0.32484537,8604 -12151,CCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.40846938,5513 -12171,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.17258774,18342 -12178,CCCCCCCCS(=O)C1CCS(=O)(=O)C1,0,0.3302201,8359 -12191,CCC(C)[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC,0,0.140196,20634 -12205,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1,0,0.5383567,2524 -12225,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccccn2)c1,0,0.27922532,11029 -12307,CN(C)c1ccnc2sc(C(N)=O)c(N)c12,0,0.50407517,3122 -12315,COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CS(=O)C2,0,0.203802,16075 -12316,Cc1ccc(-n2cccc2/C=N/n2cnnc2)cc1Cl,0,0.37608933,6578 -12337,CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccc(Cl)cc4)cc3n2)CC1,0,0.41789412,5215 -12345,Cc1cc(C)n(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1,0,0.7391594,513 -12347,Cc1ccccc1NCC(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.8450355,155 -12352,CCC(=O)/C=C1\Sc2ccccc2N1CC,0,0.49677122,3262 -12370,O=C(CSCc1c(Cl)cccc1Cl)Nc1nccs1,0,0.12883359,21365 -12372,Cc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1,0,0.4036532,5653 -12430,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCc1ccc(OC)c(OC)c1,0,0.15774858,19413 -12474,CCCCNC(=O)CNC(=O)c1cccs1,0,0.112045884,22335 -12483,CNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.26181036,12096 -12512,CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OC)cc1,0,0.28022963,10982 -12517,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.3979128,5830 -12522,Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,0,0.19387148,16809 -12529,CC(C)(C)c1ccc(C(=O)N/C(N)=N/c2nc3ccccc3o2)cc1,0,0.52959204,2679 -12537,CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2,0,0.33719343,8033 -12547,COC(=O)/C(C(C)=O)=C(\C=C\N(C)C)N(C)C,0,0.28308457,10828 -12555,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1C,0,0.09094608,23230 -12558,COc1cc(S(=O)(=O)NCc2cccnc2)ccc1F,0,0.19128548,17013 -12591,Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.27663627,11207 -12600,COc1cc(OC)cc(C(=O)NCCOc2ccccc2)c1,0,0.28642416,10624 -12615,CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.22848551,14353 -12620,COCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.16978009,18550 -12622,CCCN(CCC)CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.15532155,19586 -12624,O=C(O)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.1397723,20657 -12628,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1,0,0.22285642,14722 -12639,COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(C)c3)c2cc1OC,1,0.71948326,618 -12680,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1,0,0.3421446,7836 -12703,O=C(CCNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(Cl)cc1,0,0.30252102,9750 -12725,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC(C)CC)nc32)cc1,0,0.08229488,23504 -12731,Cc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1C,0,0.12608789,21549 -12739,O=C1c2ccccc2SCC12COC(c1ccccc1)OC2,0,0.47896203,3677 -12744,Clc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1,0,0.581731,1918 -12746,Cc1ccc2oc3nc(C)c(C(=O)O)cc3c(=O)c2c1,0,0.24603978,13140 -12750,COc1ccc(CN2CCn3ncc(C(=O)Nc4ccccc4)c3C2=O)cc1,0,0.34421885,7759 -12756,COc1ccc(NC(=O)C(NC(=O)CNC(C)=O)c2ccc(C)cc2)cc1,0,0.120587945,21886 -12789,COC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC,0,0.21828853,15043 -12796,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.21764702,15086 -12799,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.13495126,20965 -12813,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.12335309,21723 -12816,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2,0,0.17511669,18186 -12819,CCOC(=O)c1cnc2cc(C)nn2c1C,0,0.21059538,15581 -12831,COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1,0,0.34427992,7755 -12866,O=C(O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1,0,0.27582157,11250 -12869,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2)c1F,0,0.21597502,15194 -12873,CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(C)ccc1O,0,0.42082733,5133 -12900,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1,0,0.15065065,19915 -12903,Cc1ccc(-n2nc(C(=O)NCc3ccc(C)o3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.36787647,6865 -12910,COC(=O)Cc1cc(=O)n2[nH]c(SC)nc2n1,0,0.09835809,22976 -12935,O=c1[nH]nc(CNc2ccc(O)cc2)c2ccccc12,0,0.57833785,1956 -12965,Fc1ccc(N2CCN(Cc3cnc(Oc4ccc(Br)cc4)s3)CC2)cc1,0,0.42765003,4918 -12971,CC(C)CC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.1484213,20071 -12973,CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.24517283,13189 -12977,CCOC(=O)N1CCC(Nc2c(Nc3ccc(F)cc3)c(=O)c2=O)CC1,0,0.27442262,11338 -12983,CCc1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.3452601,7711 -12987,COc1ccc(Cn2c(CCC(=O)Nc3ccccc3)nc3cccnc32)cc1,0,0.54324317,2429 -12994,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OCC,0,0.1455045,20283 -13018,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3)cs2)n1,0,0.128932,21356 -13032,Cc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)nc1,0,0.15742543,19442 -13051,COc1ccc(NC(=O)Cn2c(-c3ccccc3)cn(-c3ccc(C)cc3)c2=O)cc1,0,0.23198225,14105 -13056,CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,1,0.605631,1618 -13057,COCc1[nH][nH]c(=O)c1C=Nc1ccccc1,0,0.33142155,8298 -13060,N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C/C=N\OCc1c(F)cccc1Cl,0,0.5403755,2478 -13063,N#CC(c1ccccc1)c1ccc(C(=O)c2ccc(F)cc2)cc1,0,0.60842466,1588 -13074,CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1,0,0.3861733,6250 -13082,COc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1,0,0.32941765,8392 -13122,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2ccc(Cl)cc12,0,0.5925663,1783 -13124,CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.3664946,6909 -13128,CCC(=O)N1C(C(=O)NCc2ccc(OC)cc2)CSC1c1ccc(OC)cc1,0,0.101509966,22837 -13132,COc1ccc(C)cc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.2114186,15523 -13136,O=C(O)CNc1nc(Cl)ccc1[N+](=O)[O-],0,0.21671857,15146 -13139,Cc1nc2ccccc2cc1C(=O)O,0,0.1433132,20432 -13155,Cc1cc(C)cc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)c1,0,0.4027393,5676 -13157,CC(=O)N1CCC(N(C(=O)Nc2ccc(F)cc2)C2CCCC2)CC1,0,0.10914392,22463 -13158,CCCOc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.17865951,17948 -13169,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1,0,0.45739013,4146 -13177,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1,0,0.20136023,16247 -13192,CCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2,0,0.19662632,16604 -13210,Cc1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.4028886,5673 -13213,Cc1c(Cl)cccc1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.22038858,14904 -13226,O=C(O)c1sccc1Oc1ccccc1[N+](=O)[O-],0,0.16521423,18878 -13251,O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccccc2)CC1,0,0.5394174,2500 -13253,COC(=O)C(CCSC)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.06265709,23936 -13299,Cc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1C,0,0.1574711,19438 -13308,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)c(F)c1)OC,0,0.20531027,15965 -13318,CCc1ccc(NC(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1,0,0.2540459,12609 -13325,CCCCCn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.34759212,7616 -13337,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.16509798,18884 -13339,Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.5397375,2492 -13343,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(C(C)C)cc1,0,0.21185994,15493 -13374,COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3)ccc12,0,0.23668113,13797 -13391,O=C1C(C=Nc2ccccc2)=C(O)c2ccccc21,0,0.6924871,804 -13410,CCCCc1cc(=O)oc2cc(C)cc(O)c12,0,0.5040933,3121 -13441,O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.17592824,18136 -13444,Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.13196665,21144 -13451,CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1,0,0.114505515,22213 -13467,COc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1,0,0.64677787,1185 -13530,O=C(COc1ccc(CO)cc1Cl)Nc1ccc(F)cc1,0,0.24530019,13175 -13535,Clc1ccc(OCCN2CCOCC2)cc1Cl,0,0.29578406,10130 -13536,COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1,0,0.36182153,7097 -13551,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1,0,0.2593723,12246 -13566,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)CC1,0,0.08108025,23543 -13572,Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.03579004,24107 -13578,COc1ccc(CCN2C(=O)C3CC(C)=C(C)CC3C2=O)cc1OC,0,0.32820582,8450 -13590,COc1ccc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.12308337,21740 -13660,CCCCC(=O)NCCc1ccc(OC)cc1,0,0.2071579,15831 -13665,Oc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.60703737,1603 -13673,COC(=O)C(CCSC)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.22809887,14369 -13678,O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12,0,0.3557806,7314 -13680,Cc1cc(=O)oc2ccc(OCC(=O)O)cc12,0,0.21096928,15558 -13686,CCC(NC(=S)NCc1ccccc1)C(=O)O,0,0.2878106,10556 -13691,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1,0,0.4173425,5229 -13742,COc1ccc(NC(=O)c2cccnc2C(=O)O)c(OC)c1,0,0.14024861,20630 -13763,CC(C)COC(=S)Nc1ccccc1,0,0.33004007,8364 -13770,CCCc1nc2ccccc2c(=O)n1N,0,0.22142434,14832 -13779,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(O)c(OC)c1,0,0.50281644,3147 -13781,CCC(C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.5893459,1823 -13795,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1,0,0.27177075,11472 -13801,Cc1ccc(CC(=O)NCCCc2ccccc2)cc1,0,0.18161261,17718 -13827,Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2O)n1,0,0.5428682,2441 -13849,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,0,0.31067863,9311 -13861,CCc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.28045025,10972 -13863,CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)N1CCOCC1,0,0.14766233,20127 -13902,COc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c(OC)c1,0,0.109111495,22465 -13904,CC(Sc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.14469044,20341 -13942,COc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1OC,0,0.33083704,8323 -13947,CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(C(C)(C)C)cc2)c1=O,0,0.38974065,6115 -13948,O=c1c(-c2ccnn2-c2ccccc2F)cnc2n1CCS2,0,0.23721239,13762 -13954,Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1,0,0.92277235,34 -13957,COc1ccc(CNC(=O)CCn2cccc2)cc1,0,0.13246311,21111 -14026,COc1ccc(-c2nc3ccccc3n2Cc2ccc(C)cc2)cc1,0,0.61896944,1472 -14028,N/C(Cc1cccs1)=N\OC(=O)COc1ccccc1Cl,0,0.28005755,10990 -14053,CC(C)CNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19963473,16383 -14061,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,0,0.34769857,7611 -14118,Cc1ccc(OC(C)C(=O)N2CCCc3ccccc32)cc1,0,0.30651456,9530 -14121,CC12CCC(C(=O)Nc3ncc([N+](=O)[O-])s3)(OC1=O)C2(C)C,0,0.57345104,2020 -14136,COC(C(=O)Nc1ccccc1F)c1ccccc1,0,0.25255308,12722 -14138,O=c1cc(O)n(-c2ccc(F)cc2)c(=S)[nH]1,0,0.31264734,9205 -14143,CCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)n(C)c2cc(Br)c(OC)cc12,0,0.43950394,4587 -14165,CCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.4210896,5127 -14170,CC(=O)c1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.36839542,6848 -14193,COc1ccc(-c2nnn(CC#N)n2)cc1OC,0,0.19664842,16599 -14206,CCN(CC)C(=O)CNC(=O)Cc1ccc(Cl)cc1,0,0.16583984,18832 -14250,CC(=O)Nc1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)cc1,0,0.16997823,18529 -14252,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.35088342,7500 -14295,CCOC(=O)c1c(N)c(C#N)c2n1CCCC2,0,0.20475572,16007 -14297,O=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.2026321,16155 -14299,CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O,0,0.583686,1888 -14305,Cc1sc2ncnc(NCc3ccccc3)c2c1C,0,0.4923269,3359 -14309,CCCCCCCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.15339758,19735 -14317,CCOC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O,0,0.21283294,15403 -14321,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1Cl,0,0.33794096,8000 -14323,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1,0,0.38061464,6436 -14359,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2,0,0.15395136,19692 -14370,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.2768178,11194 -14386,Cc1c(CC(C)C)nc(N)c(C#N)c1-c1ccccc1,0,0.5327828,2621 -14397,COc1ccccc1OC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.21683595,15132 -14415,COc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12,0,0.2759692,11244 -14420,COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.2291029,14309 -14421,Cc1ccc(-n2nc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1C,0,0.50921565,3013 -14422,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1,0,0.4410112,4557 -14423,CCOc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(C)CC,1,0.69662094,775 -14427,CCCCN(CCCC)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.2090798,15699 -14433,COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C,0,0.41791713,5213 -14437,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.1686015,18639 -14454,CCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.3527399,7425 -14474,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.3114107,9272 -14476,Cc1ccc(C)n1NC(=O)c1cccc(Cl)c1,0,0.2365766,13803 -14486,CCOC(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.39716667,5851 -14509,Cc1cccc(NC(=O)CCOc2ccccc2)c1,0,0.2340954,13961 -14517,CCCCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.20689961,15847 -14523,CP(=O)(Nc1ccccn1)Oc1ccc(Cl)cc1,0,0.36326945,7047 -14528,CN(C)C(=O)C1OC(C)(C)OC1C(=O)N(C)C,0,0.33437157,8165 -14530,Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.37156874,6735 -14532,Nc1nc(-c2ccccc2)cs1,0,0.31818357,8927 -14539,COc1ccc(C2(CNC(=O)Cc3ccccc3)CCCC2)cc1OC,0,0.29528823,10163 -14550,NC(=O)c1cc2ccccc2oc1=NCc1ccccc1,0,0.39194417,6040 -14564,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.11414565,22229 -14575,Cc1cc(C)cc(N(C(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1,0,0.17956907,17872 -14578,NC(=O)c1ccccc1OCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.25759318,12381 -14591,CCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.29482675,10183 -14612,Cc1cc2ncn(C3CC(=O)N(C)C3=O)c2cc1C,0,0.30397564,9658 -14636,N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1,0,0.51632905,2896 -14639,Cc1ccc(-c2noc(CN3CCCCC3)n2)cc1,0,0.09721351,23025 -14645,CCN(CC)CCCNC(=O)CCc1ccccc1,0,0.17352363,18279 -14647,Cc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.44763836,4386 -14657,CCCNC(=O)C(=O)NCCC1=CCCCC1,0,0.26559624,11848 -14683,CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)c2ccc(C)cc21,0,0.4798852,3650 -14691,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.3671504,6893 -14696,O=C(NCc1ccco1)c1ccccc1-c1ccccc1,0,0.2801316,10987 -14698,CCCCN1C(=O)N(C)C2NC(=O)NC21,0,0.1864389,17370 -14701,CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2,0,0.3181436,8929 -14716,Clc1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1,0,0.6035327,1655 -14724,O=C1CC(N2CC=C(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.44933182,4347 -14733,Cc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1,0,0.27240136,11443 -14768,CCOC(=O)c1cccc(NC(=O)COC)c1,0,0.12707941,21483 -14775,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1,0,0.5747058,2003 -14799,CCN1CCN(Cc2cc(Br)ccc2O)CC1,0,0.30110374,9834 -14808,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccc(C)cc1,0,0.39698353,5858 -14835,CC(C)Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.23612638,13836 -14837,CCCc1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.27435973,11343 -14838,CCCc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1,0,0.19673705,16594 -14849,Fc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.44201264,4528 -14855,CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)NCc1ccco1,0,0.114498235,22214 -14882,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.32668668,8514 -14887,CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.11698509,22072 -14895,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.22691631,14450 -14896,CCn1c(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21,0,0.29886395,9948 -14911,Cc1nn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1Br,0,0.5982959,1710 -14922,COc1ccccc1NC(=O)CCn1cccc1,0,0.124159485,21661 -14937,CCOC(=O)Cn1nc(CC)c2ccccc2c1=O,0,0.22732951,14422 -14938,CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1,0,0.54734963,2364 -14949,COc1ccc2c(c1)C(=NN)c1cc(OC)ccc1-2,0,0.80911773,235 -14952,CNC(C)c1cc(OC)ccc1OC,0,0.21532756,15243 -14958,O=C(NC(=O)c1cccc(Cl)c1)OC[C@@H]1CCCN2CCCCC12,0,0.18275681,17631 -14971,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCCCC1,0,0.22452116,14614 -14985,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.23800175,13705 -15032,COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1,0,0.49894223,3218 -15054,CCN1/C(=C\C(C)=O)Sc2ccc(OC)cc21,0,0.5392448,2506 -15066,CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C,0,0.35809618,7233 -15067,CCOC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.16195144,19128 -15079,CCOC(=O)c1sc(NC(C)=O)nc1-c1ccccc1,0,0.33516213,8123 -15112,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCCc1ccc(Cl)cc1,0,0.16330935,19015 -15152,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.397197,5850 -15168,COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.14370444,20401 -15191,COc1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1OC,0,0.21034881,15596 -15199,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.3335503,8204 -15210,CCOc1nc(NCCO)nc(Nc2ccc(Cl)cc2)n1,0,0.5204608,2822 -15249,CCOC(=O)N/N=C\c1ccc([N+](=O)[O-])o1,0,0.72101533,611 -15257,O=C(Nc1cc2ccccc2oc1=O)C1CCCCC1,0,0.21965191,14956 -15258,Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1C,0,0.91737336,40 -15270,N#Cc1ccccc1Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21,0,0.33688414,8043 -15304,CCOC(=O)c1c(N)n[nH]c1-c1ccccc1,0,0.2483332,12994 -15311,Cc1cc(C(=O)NN)c2cc(Br)ccc2n1,0,0.49412173,3314 -15313,CCC(=O)NCCc1nc2ccccc2[nH]1,0,0.20966169,15646 -15318,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C,0,0.588728,1830 -15319,COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.31496423,9075 -15323,N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCC1,0,0.28316182,10822 -15330,Cc1ccc(C(NC(N)=O)c2ccccc2C)cc1,0,0.39712158,5854 -15342,CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)cccc2C)n1,0,0.13160047,21173 -15346,COc1ccc(CCNS(=O)(=O)c2cccc(C)c2)cc1OC,0,0.23651746,13807 -15347,CCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.40084028,5731 -15358,COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1,0,0.7987983,268 -15365,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.5868606,1850 -15367,COCC(=O)Nc1ccc(C(C)C)cc1,0,0.19354725,16833 -15377,CC(C)OCCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.24877147,12965 -15378,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.12910679,21347 -15398,CC(=O)Nc1ccc(N2C(=O)CCC2=O)cc1C,0,0.13016577,21280 -15441,Cc1ccccc1NC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.23117004,14170 -15470,Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1,0,0.20852652,15740 -15480,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1,0,0.4636647,4018 -15481,Cc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,0,0.18853563,17205 -15482,COc1ccc(OCCCC(=O)NCC(C)C)cc1,0,0.14764726,20128 -15483,Cc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1C,0,0.33102295,8312 -15484,CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1,0,0.32425946,8637 -15494,CN(C)c1nc(C(N)=O)nc(N2CCOCC2)n1,0,0.27414605,11355 -15549,O=c1cc(C(F)F)oc2ccccc12,0,0.4384172,4610 -15558,O=S(=O)(Nc1ccccc1)c1ccc(F)cc1,0,0.29537907,10156 -15560,COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.4330822,4758 -15577,CC1Cc2nc(SCC(=O)Nc3nc4ccccc4s3)n(C)c(=O)c2S1,0,0.13935271,20684 -15587,CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,0,0.24300924,13351 -15597,O=C(CCc1ccccc1)Nc1c(F)cccc1F,0,0.33264908,8250 -15598,CC(C)OCCCNC(=O)c1ccc(Br)cc1,0,0.28240445,10870 -15619,CCc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.08830336,23333 -15645,COc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.5697934,2080 -15647,COC(=O)CCN(C(=O)c1cccc(OC(C)=O)c1)c1ccccn1,0,0.16724591,18741 -15678,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.24575497,13152 -15682,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCCCC3)c(C)cc21,0,0.25269538,12710 -15695,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.18860652,17200 -15701,CC(=O)Oc1ccccc1/C=C1\CCOC1=O,0,0.44883683,4360 -15719,Oc1ccc(Cl)cc1C1=NCCNC(C(F)(F)C(F)F)=C1,0,0.4421008,4525 -15722,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1,0,0.22518718,14562 -15736,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1Cl,0,0.22780971,14388 -15761,Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1,0,0.4942075,3311 -15764,O=C(O)CSCc1ccc(C(=O)O)o1,0,0.060663577,23965 -15790,CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C,0,0.42951515,4864 -15817,Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12,0,0.39222607,6035 -15834,COc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1,0,0.585042,1871 -15842,O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1,0,0.5220895,2804 -15846,CCN1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.1455186,20281 -15861,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.4180198,5208 -15879,CCOC(=O)/C(C#N)=C/NC(=O)NC(C)(C)C,0,0.29969388,9911 -15880,O=C1C2C3C=CC(C3)C2C(=O)N1CCc1ccccc1,0,0.15507627,19603 -15901,O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Br)c1,0,0.5396983,2494 -15902,CCOc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.5000659,3195 -15903,Cc1ccc(SC(=O)COc2ccc(C)c(C)c2)cc1,0,0.45274216,4261 -15931,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1,0,0.21981783,14945 -15945,COc1ccc(C(C)=O)c(OC(=O)c2ccco2)c1,0,0.20970039,15643 -15946,Cc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.39664078,5868 -15949,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1,0,0.465537,3982 -15963,Fc1ccccc1CN1CCCCCCC1,0,0.2529049,12700 -15971,Cc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1,0,0.27317607,11403 -15976,COc1ccc(CCNC(=S)Nc2cc(C)cc(C)c2)cc1,0,0.38707176,6213 -15978,Cc1cc(C)c2c(=O)cc(C(F)F)oc2c1,0,0.40428233,5635 -15987,CC12CN(C(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C,0,0.23920985,13616 -16000,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OCc1ccccc1Cl,0,0.472206,3829 -16016,CN1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1,0,0.35866708,7217 -16033,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.1877989,17261 -16049,COc1ccc(F)cc1S(=O)(=O)N1CC(C)CC(C)C1,0,0.16453381,18918 -16093,CN(C)S(=O)(=O)c1cc(C(=O)O)c(NC2CCCCC2)cc1Cl,0,0.09685756,23038 -16097,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.31502628,9073 -16141,CCOc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,0,0.751343,444 -16146,CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.37550253,6605 -16157,Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1,0,0.20478813,16004 -16175,CN(C)S(=O)(=O)c1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.4189499,5182 -16189,CCC(C)n1c(S(=O)(=O)O)nc2ccccc21,0,0.23509112,13892 -16210,CCCOC(=O)Nc1nnc(CCC)s1,0,0.18399234,17539 -16242,CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12,0,0.35122713,7486 -16254,CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.14800769,20098 -16256,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.34028214,7907 -16283,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CC1,0,0.16143754,19182 -16291,C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.4036881,5650 -16310,CCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.28046924,10971 -16311,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.21211275,15465 -16331,Cc1cccc(NC(=S)NCc2cccs2)c1C,0,0.30535576,9590 -16342,Cc1c(F)cccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.19065125,17062 -16343,Cc1nnc(NC(=O)c2ccncc2)s1,0,0.20608589,15910 -16350,CC1CCN(C(=S)NC(=O)c2ccccc2)CC1,0,0.34251451,7818 -16360,O=C(COc1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O,0,0.1835639,17569 -16365,Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1,0,0.450202,4328 -16380,CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1,0,0.21573977,15211 -16394,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3cccc(OC)c3)C2)C1c1ccccn1,0,0.6200171,1461 -16407,O=C(Nc1ccccc1)O/N=C/c1ccccc1Cl,0,0.5130081,2947 -16409,Cc1cccc(C(=O)N2CCCCCC2)c1,0,0.22252102,14747 -16415,O=C(CCSCCc1ccccn1)Nc1ccc(Cl)cn1,0,0.16291998,19048 -16428,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.20961337,15652 -16451,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1C,0,0.5916446,1794 -16453,O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(F)cc1Cl,0,0.22541355,14546 -16456,CC1=NC(=O)C(N=Nc2cccc(C(=O)O)c2)N1c1ccccc1,0,0.24416253,13268 -16462,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1,0,0.19573319,16675 -16471,CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC,0,0.49271876,3349 -16474,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1,0,0.41504458,5301 -16510,CCOC(=O)C1CCCN(c2c(NCCN3CCCCC3C)c(=O)c2=O)C1,0,0.11743272,22055 -16513,CCOC(=O)C1CCCN(c2c(Nc3ccc(OCC)cc3)c(=O)c2=O)C1,0,0.29403707,10235 -16538,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C(=O)OC)c1C,0,0.26378772,11970 -16546,CN(C)S(=O)(=O)n1ccnc1,0,0.30942842,9381 -16551,CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,0,0.14712636,20166 -16588,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1,0,0.3562523,7294 -16608,CN(CC(CC(=O)O)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.20907776,15700 -16623,Cc1cc(C)c(S(=O)(=O)NCC(=O)O)cc1C,0,0.18817353,17231 -16627,O=S(=O)(c1ccccc1)N1CCN(c2ncccn2)CC1,0,0.14920786,20019 -16632,CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O,0,0.77427995,361 -16674,COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1,1,0.48742077,3461 -16682,COC(=O)c1cc(=O)n(CCc2ccc(OC)cc2)c(=Nc2ccc(F)c(Cl)c2)s1,0,0.56030643,2195 -16702,COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1,0,0.44237384,4519 -16716,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C,1,0.55516726,2247 -16751,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1,0,0.26255322,12048 -16757,COc1cc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)ccc1OC(=O)N(C)C,0,0.37786734,6517 -16780,CC(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.3130135,9185 -16789,Cc1ccc(CCN2CC(C(=O)NCCCOC(C)C)CC2=O)cc1,0,0.13448876,20989 -16796,CC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.28987366,10433 -16797,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1,0,0.14731328,20151 -16802,CC#CP(=O)(OC)C(O)(CF)c1ccccc1,0,0.39276984,6008 -16811,Cc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,0,0.43246898,4773 -16824,COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1,0,0.43265957,4766 -16827,O=C(Nc1cc(Cl)cc(Cl)c1)c1cnn2cccnc12,0,0.43113506,4818 -16868,CCCCN(CCCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1,0,0.2818135,10896 -16873,CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.30257595,9746 -16887,COc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)cc1,0,0.57295525,2022 -16911,CCOc1cc2[nH]c(=S)n(CCN3CCCCC3CC)c(=O)c2cc1OCC,0,0.28138503,10925 -16916,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1cccc(Cl)c1,0,0.39018196,6099 -16943,CCN(c1cccc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.35634792,7287 -16946,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.35586447,7309 -16956,CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cnc[nH]1,0,0.088176854,23336 -16964,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1,0,0.17287429,18319 -16988,COc1ccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.16034788,19248 -16995,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.12902871,21349 -17022,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.21275806,15408 -17038,CC(=O)NCCn1c(SCC(=O)NCCC(C)C)nc2ccccc2c1=O,0,0.067521065,23865 -17050,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.31387386,9138 -17077,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCCCC3C)c(=O)c2c1,0,0.16535144,18866 -17088,COc1ccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.18921508,17163 -17110,COc1cc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC,0,0.33354512,8205 -17116,COc1cc(C2=NOC(C(=O)NCc3cccs3)C2)cc(OC)c1OC,1,0.63399184,1319 -17125,COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1,0,0.48719764,3466 -17152,O=C(Nc1cccnc1)c1ccco1,0,0.20271967,16146 -17170,COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1c1ccc(F)cc1,0,0.30837476,9431 -17188,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1,0,0.26828507,11670 -17207,CCCCN(CC)C(=O)Cc1cn(C)c2ccccc12,0,0.18164703,17716 -17212,Cc1cccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)c1,0,0.1265513,21521 -17215,CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2s1,0,0.3968636,5863 -17222,CCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC,0,0.63406485,1316 -17223,O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCC2(CC1)OCCO2,0,0.5644254,2143 -17228,CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.10709145,22571 -17243,COCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.0761339,23690 -17283,N#Cc1nc(COc2ccccc2)oc1N1CCCCCC1,0,0.23709482,13771 -17301,COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)c(C)c3)nc3cccnc32)cc1,0,0.55622786,2242 -17314,CCn1c(=O)cc(SCC(=O)N2CCN(C)CC2)c2ccccc21,0,0.12533942,21592 -17351,CC(NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1)c1ccccc1,0,0.19426307,16781 -17352,Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.23397389,13970 -17363,COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F,0,0.23750028,13740 -17376,CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2C)CCCCC1,0,0.27920645,11033 -17390,Cc1nc2ncnn2c(C)c1Cc1ccccc1Cl,0,0.36189085,7094 -17394,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccccc4)c(C)nc32)cc1,0,0.4370259,4654 -17404,CP(=O)(Nc1ccccc1)Oc1ccc(F)cc1,0,0.4109271,5442 -17409,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1,0,0.16322748,19027 -17420,CCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1,0,0.32438552,8627 -17421,Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)c(C)c1,0,0.4145507,5315 -17424,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2cccnc12,1,0.44331843,4501 -17486,COc1ccccc1CNC(=O)CCCOc1cc(=O)n(C)c2ccccc12,0,0.3053478,9592 -17490,CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.35966334,7176 -17493,COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1Cl,0,0.2371346,13767 -17499,CC(C)CN(CC(C)C)C(=O)CC(=O)NC(=O)c1ccc(Cl)cc1,0,0.24505794,13196 -17507,Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1C,0,0.3365325,8064 -17511,COC(=O)c1cc2sc(Cl)cc2n1Cc1nc(-c2ccccc2)oc1C,0,0.2719372,11460 -17514,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1,0,0.48374948,3550 -17530,O=C(Cc1ccccc1)N1CCc2ccccc21,0,0.19114572,17022 -17545,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.33468202,8152 -17568,CCC(Cc1ccccc1)NC(=O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.21116884,15543 -17626,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.35679695,7276 -17663,O=c1oc2ccccc2cc1-c1nnc(NCc2ccco2)s1,1,0.58175373,1917 -17679,Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.20872194,15722 -17695,COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ncccc4c3=O)CC2)cc1,0,0.39912158,5790 -17725,CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CC2CCCO2)cc1,0,0.14560527,20279 -17726,CCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1,0,0.1484733,20069 -17753,Cc1cc(C)n(Cc2n[nH]c(=S)n2Cc2ccccc2)n1,0,0.20546475,15960 -17760,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccccc2)n2nnnc2N1,0,0.36992973,6791 -17766,CCC(COC(=O)NC)NC(=O)Oc1cccc(C)c1,0,0.2655654,11853 -17768,CCOC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12685627,21506 -17773,O=c1[nH]ncc(N/N=C/c2ccccc2)c1Cl,0,0.5319555,2634 -17789,COc1ccccc1N1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.19260806,16900 -17795,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3)ccc21,0,0.07193162,23792 -17802,CCCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2,0,0.24332416,13329 -17806,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.26017675,12199 -17829,CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F,1,0.66049117,1051 -17839,CC(=O)c1cccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1,0,0.30490264,9613 -17851,CCC(C)NC(=O)c1cc(C)no1,0,0.14681815,20190 -17854,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(CC(N)=O)c1ccccc12,0,0.063703135,23925 -17855,CCOC(=O)/C(C(N)=NCCCO)=C(/O)c1ccccc1,0,0.32070228,8797 -17870,COc1ccccc1NC(=O)C(CC(C)C)NC(=O)C1CCCCC1,0,0.13580471,20914 -17876,O=C(Nc1ccccc1)c1ccn[nH]1,0,0.22737116,14418 -17892,Cc1cccnc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.16174285,19153 -17931,CCOC(=O)C(CCCOc1ccc(C(C)CC)cc1)C(=O)OCC,0,0.20899417,15707 -17939,S=C1NC(c2ccccc2)=NCN1c1ccc(Cl)cc1,0,0.51331025,2932 -17950,COc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1OC,0,0.50274986,3149 -17951,CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1,0,0.65101045,1151 -17953,Cc1cc(OCCOc2cccc3cccnc23)c(C)cc1Cl,0,0.4517239,4294 -17961,CCOC(=O)c1sc(NC(=O)CN(CC)CC)c(C(=O)OCC)c1C,0,0.18516351,17457 -17963,Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)nc2c1,0,0.5582505,2217 -17976,CC1(C)NC(=O)N(CCCCOc2ccc(Br)cc2Cl)C1=O,0,0.35924342,7194 -17989,CCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1,0,0.15087463,19900 -17998,COc1ccc(C)cc1NC(=O)Nn1cnnc1,0,0.18021682,17820 -18018,COc1cccc(NC(=O)CN2CCC(C)CC2)c1,0,0.1309271,21217 -18052,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1,0,0.20582102,15934 -18062,Cc1cccn2cc(CNS(=O)(=O)c3cccc(F)c3)nc12,0,0.2730813,11410 -18077,COc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)cc1OC,0,0.24085392,13512 -18080,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccs1,0,0.3662539,6920 -18082,COc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,0,0.4822131,3590 -18108,N#Cc1ccc(Nc2ccccc2)c(N)c1,0,0.4551693,4198 -18124,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.22519876,14561 -18131,CCC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O,0,0.1714004,18433 -18174,O=c1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2o1,0,0.27516016,11286 -18194,Nc1nc(N)nc(-c2ccc(Cl)cc2)n1,0,0.3487402,7569 -18227,COc1ccc(/C=N/n2cnnc2SCCO)cc1,0,0.24990824,12884 -18231,C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1ccco1,0,0.25012088,12868 -18233,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1ccccn1,0,0.32960996,8383 -18234,Cc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)o1,0,0.3728584,6682 -18241,Clc1ccc(OCCn2ccnc2)c(Br)c1,0,0.2698869,11578 -18250,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.11703343,22071 -18256,Cn1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O,0,0.054706886,24026 -18280,C/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1,0,0.19420893,16786 -18281,C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1,0,0.5599263,2202 -18298,Cc1cc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)no1,0,0.16445023,18927 -18310,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)c2)c1,0,0.24140596,13469 -18311,COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2c1,0,0.7987851,269 -18358,COC(=O)CNC(=O)CNC(=O)Nc1ccccc1Cl,0,0.15563753,19564 -18368,O=C(Nc1ccccc1)c1cccnc1N1CCCC1,0,0.24266358,13374 -18382,CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.27821684,11102 -18387,O=C(Cc1ccccc1)Nc1ccccc1C(=O)O,0,0.12545374,21585 -18410,O=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15785214,19404 -18434,C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1,0,0.31087357,9301 -18435,O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C2(CCCCC2)O1,0,0.42497143,4996 -18446,COC(=O)c1ccc(NC(=O)C(=O)N2CCCC2)cc1,0,0.16201462,19121 -18479,COc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.39111894,6064 -18492,CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.17947216,17888 -18504,Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1,0,0.53880954,2516 -18523,Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1,0,0.27900064,11046 -18532,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.13618842,20889 -18544,CCC(C)c1ccc(OCCCCN2CCOCC2)cc1,0,0.33067986,8336 -18545,CC(C)(C)CC(=O)NCc1ccc(F)cc1,0,0.22566998,14525 -18547,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1,0,0.63495696,1303 -18554,C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1,0,0.136669,20857 -18558,CCCCN1C(=O)C2NN=C(C(=O)OC)C2C1=O,0,0.12031809,21904 -18560,Cc1cnc(NC(=O)CSc2nnc(C)s2)s1,0,0.22591846,14514 -18564,CCSc1ccccc1C(=O)NCc1ccco1,0,0.15013005,19952 -18573,CN(C)S(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.30857277,9421 -18593,COc1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C)ccc1Cl,0,0.41569415,5279 -18603,CSc1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.3174344,8958 -18618,CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(C)(=O)=O)c1,0,0.23148139,14148 -18620,O=C(Nc1ccc(O)cc1)C1CCCO1,0,0.23094714,14186 -18621,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1Cl,0,0.20668349,15859 -18635,Cc1ccc(C2NC(=O)Cc3ccccc32)cc1,0,0.5106711,2983 -18646,CC(C)OC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1,0,0.14026244,20629 -18649,Fc1ccc(CSc2nc3ccccc3[nH]2)c2ccccc12,0,0.3217944,8741 -18658,O=C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.26787925,11696 -18665,COC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C,0,0.21962528,14960 -18667,O=C(NCCCc1ccccc1)c1ccccc1,0,0.31916392,8874 -18705,C=CCn1c(SCc2ccccc2)nc(O)cc1=O,0,0.31138593,9273 -18712,CCN(CC)CCN=Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.56987584,2076 -18714,Cc1cc(C)c(C(=O)c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c(C)c1,0,0.40739894,5550 -18717,CC(C)CCP(=O)(O)c1ccccc1,0,0.25445917,12575 -18742,CCSc1ccc(NC(=O)c2cccnc2)cc1,0,0.22983365,14263 -18744,COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,0,0.25935534,12249 -18754,O=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O,0,0.23694721,13783 -18755,CCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3,0,0.37251118,6695 -18759,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCCN1CCOCC1,0,0.4266748,4946 -18760,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2F)oc1N1CCCCC1,0,0.43552026,4699 -18762,CC(C)C(=O)NCCCc1ccccc1,0,0.17705688,18067 -18763,CCn1c2ccccc2c2cc(NC(C)=O)ccc21,0,0.6224367,1441 -18767,CCC(CC)C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.21087849,15564 -18779,Fc1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1,0,0.273083,11409 -18785,CCc1ccc(OCc2nnc(NC(=O)c3cccs3)s2)cc1,0,0.39170215,6048 -18788,COc1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.30318305,9705 -18790,COc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OC)c1OC,0,0.7618793,411 -18818,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O,0,0.44200897,4529 -18819,CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1,0,0.34849894,7576 -18825,Cc1ccc(CNC(=O)CCCC(=O)O)cc1,0,0.14368941,20403 -18826,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1C,0,0.17460848,18222 -18827,CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.332248,8272 -18828,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2OC)CC1,0,0.1528134,19790 -18836,COC(=O)Cn1c(=NC(=O)C(C)C)sc2c(C)cc(C)cc21,0,0.18106726,17768 -18908,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(c2ncccn2)CC1,0,0.42109448,5125 -18914,COc1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.25505602,12527 -18917,N#Cc1c(SCc2ccccc2)sc(C(=O)c2ccccc2)c1N,0,0.44439048,4470 -18930,COc1ccc(NC(=O)OCC(C)C)cc1OC,0,0.22655712,14470 -18931,COc1cc(CO)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.28456837,10735 -18944,COc1ccc(-c2cn[nH]c2N)cc1,0,0.22583836,14517 -18946,CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.44429398,4474 -18957,CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)N1CCOCC1,0,0.16050352,19232 -18965,CCOC(=O)CC1ON(C)C(=O)N1c1ccc([N+](=O)[O-])cc1,0,0.19947663,16396 -18966,COC(=O)/C(=C\Nc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl,0,0.5500959,2322 -18976,CCOC(=O)C(O)(CC(=O)c1ccccc1)C(F)(F)F,0,0.2224444,14758 -18988,Nc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1,1,0.5932934,1769 -18989,COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1,0,0.5912623,1800 -18995,COc1cc(Cl)c(C)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.14731175,20153 -19007,Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.19534163,16695 -19015,Clc1ccc2c(NCc3ccco3)ncnc2c1,0,0.50231683,3158 -19044,CC(C)N(C(=O)C(=O)c1cccn1-c1ccccc1C#N)C(C)C,0,0.26711178,11752 -19050,CCOC(=O)c1c(C)nc2ccc(C)cn12,0,0.29976574,9906 -19058,CO/N=C/NC(=O)NOCc1c(Cl)cccc1Cl,0,0.33232915,8268 -19071,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1OC,0,0.40556377,5594 -19081,CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC,0,0.2981749,9989 -19102,Cc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C,0,0.13572492,20921 -19122,COc1ccc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1,0,0.3164978,9000 -19136,COc1ccc(C(=O)COC(=O)C(C(C)C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.1074844,22548 -19152,CN(C)CCNC(=O)c1cc(Br)ccc1Cl,0,0.24096197,13508 -19155,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1,0,0.2872561,10588 -19168,CCN(CC)C(=O)N1c2ccccc2C=Cc2ccccc21,0,0.12775548,21442 -19188,C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.14856265,20061 -19192,Cc1cc(Cl)ccc1NC(=S)Nc1cccnc1,0,0.27631313,11222 -19220,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1,0,0.23083773,14193 -19225,COc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.15229346,19829 -19227,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1,0,0.21014886,15609 -19229,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.23199618,14104 -19235,CC(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.23705451,13773 -19236,CCOC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.16754721,18718 -19241,CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.2571193,12412 -19242,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1OC,0,0.14900526,20028 -19245,COCc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(C)c2)n1,0,0.23441413,13939 -19256,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1,0,0.4153714,5288 -19295,Cn1c(SCc2ccccc2Cl)nc2ccccc21,0,0.3961855,5891 -19304,O=C(CN1CCSCC1)N/N=C/c1ccccc1F,0,0.44255823,4513 -19310,CC(C)OCC(O)CS(=O)(=O)Cc1ccccc1,0,0.21218121,15458 -19313,CCSC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.28650525,10619 -19324,CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC,0,0.20804411,15765 -19327,COCc1cc(C)nc(N2CCN(Cc3ccccc3)CC2)c1C#N,0,0.4094012,5495 -19340,COc1cc(OC)cc(-c2nc3ccccc3s2)c1,0,0.65963733,1062 -19353,CC(C)(C)NC(=O)c1ccnc(C(C)(C)C)c1,0,0.23285441,14040 -19354,CCCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1,0,0.20239435,16174 -19355,COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1,0,0.5227644,2793 -19402,CCNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.25315934,12684 -19407,Cc1cc(C)cc(NC(=O)CC2NCCNC2=O)c1,0,0.16440117,18934 -19427,CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.25858772,12310 -19429,COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(C)(=O)=O)c(OC)c1,0,0.15994722,19279 -19430,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccccc2F)cc1,0,0.26371723,11976 -19492,CCOc1cc(C(=O)Nc2cccc3ncccc23)cc(OCC)c1OCC,0,0.6073742,1599 -19503,CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1,0,0.265983,11824 -19518,O=C(O)CCCSCC(=O)Nc1ccccc1,0,0.08946526,23294 -19526,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(C)cc2C)c1,0,0.5332729,2612 -19530,Cc1ccc2c(c1)C(=O)CCN2,0,0.23549186,13873 -19537,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.19224326,16942 -19573,CC(C)c1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1,0,0.35558727,7325 -19583,COc1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1,0,0.4245522,5004 -19615,COC(=O)CSc1nnc(C)n1-c1ccc(C)cc1,0,0.07862096,23620 -19622,Cc1cnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.34832454,7586 -19641,COc1ccc(C(=O)Oc2cccnc2)cc1,0,0.28693116,10597 -19649,COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1OC,0,0.5045072,3110 -19650,C=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S,0,0.38701418,6217 -19665,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)cc1,0,0.35214245,7451 -19678,Cc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1,0,0.13849846,20736 -19681,Cc1nc(Oc2cccc(Cl)c2)c2oc3ccccc3c2n1,0,0.7729985,369 -19691,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc(OC)c2OC)cc1,0,0.23231813,14083 -19695,CCCC1S/C(=N/N=C/c2ccc(C)cc2)N(Cc2ccc(OC)cc2)C1=O,0,0.43376863,4742 -19701,CCC(=NCCCn1ccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26389873,11964 -19705,CC12CCC(C(=O)Nc3cc(Cl)ccc3Cl)(C/C1=N\O)C2(C)C,0,0.41355658,5351 -19714,Cc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1,0,0.35579062,7312 -19715,CCC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,0,0.5268127,2719 -19722,CCCCNC(=O)n1c(SC)nc2ccccc21,0,0.26566696,11843 -19734,COc1ccccc1NC(=O)C(CC=C(Cl)Cl)C(C)=O,0,0.1847084,17490 -19743,CCCC(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.17935182,17898 -19747,N=c1c2c(ncn1CCN1CCOCC1)Oc1ccc3ccccc3c1C2c1ccccc1,0,0.7808769,334 -19756,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1C=Nc1cccc(F)c1,0,0.3114912,9267 -19763,CCOc1ccc(CC(C(N)=O)C(N)=O)cc1CN(C)C,0,0.104694925,22678 -19771,COc1cccc(Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.12634753,21532 -19776,COc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1,0,0.4555263,4195 -19785,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2Cl)c1C,0,0.3330254,8232 -19801,CCOC(=O)c1cnc(SC)nc1N,0,0.29299694,10284 -19810,COc1ccccc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2,0,0.42133602,5119 -19817,CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,0,0.23443434,13935 -19829,CC(=O)/C=C/c1ccc2ccccc2n1,1,0.5497225,2327 -19842,COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-],0,0.32170236,8748 -19850,C=CCN1C(=O)[C@]2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.4297433,4853 -19861,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2ccccc2)cc1,0,0.43495336,4713 -19875,COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1,0,0.42906514,4871 -19882,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1,0,0.41700324,5241 -19892,CCCc1nc2sc3c(c2c(=O)n1NC(=O)CCC(=O)O)CCCC3,0,0.22701657,14445 -19898,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1,0,0.5821456,1912 -19908,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC,0,0.230769,14197 -19914,Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1,0,0.24655524,13108 -19915,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1,0,0.15647925,19506 -19920,COc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1,0,0.3325301,8256 -19937,CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N,0,0.56691504,2125 -19969,CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.9649959,8 -19984,COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC,0,0.42869544,4881 -19995,O=C(CNC(=O)c1ccc(Br)cc1)NCCc1nc2ccccc2[nH]1,0,0.20710722,15835 -20012,CCCCCCCC(=O)NNC(=O)CCC(=O)O,0,0.121481545,21832 -20020,Cc1cccc(N2C(=O)NC3(CCCCC3)C2=O)c1,0,0.16172494,19156 -20030,Cc1cc(C)n(-c2cc(Oc3ccccc3)ncn2)n1,0,0.15640967,19512 -20042,COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc(OC)c1OC,0,0.5202581,2829 -20048,CCOC(=O)CN1NC2(CCC(C)CC2)NC1=S,0,0.25905263,12280 -20110,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(Cl)cn1,0,0.42627484,4956 -20126,CCOC(=O)C1=NN(c2cccc(C)c2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.2807513,10959 -20133,COc1ccc(CCNC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1OC,0,0.56346023,2153 -20141,CC(C)N=C(NC#N)SCc1ccccc1,0,0.3926279,6015 -20154,CN(C)CCNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.3882292,6166 -20157,Cc1cc(C)nc(SCNC(=O)c2ccc(Cl)cc2)n1,0,0.3193146,8868 -20219,Cc1ccc2[nH]cc(C(=O)CN3CCOCC3)c2c1,0,0.13136615,21188 -20240,O=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4ON=C(c5ccccc5Cl)[C@H]43)[C@@H]2C(=O)N1c1ccc(Cl)cc1,0,0.52597463,2731 -20241,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1OC,0,0.13656323,20866 -20267,CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,0,0.50879455,3020 -20271,Cc1ccc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2c1,0,0.26037645,12184 -20299,COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)cc1,0,0.11118578,22385 -20300,COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O,0,0.22283456,14724 -20301,Cc1ccc(C(=O)Nc2c(-c3cccs3)c(=O)c3ccccc3n2C)cc1,0,0.5342587,2599 -20309,CCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.38296518,6365 -20314,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.20337822,16099 -20342,Cc1cccc(C2NC(=O)c3c(sc(C)c3C)N2)c1O,0,0.6049429,1627 -20351,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2O)n1,0,0.43723923,4650 -20353,CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S,0,0.104181595,22705 -20356,N#CC1(C#N)COC23CCCCC2C1(C#N)C(=N)O3,0,0.23786297,13718 -20361,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1OC,0,0.49657655,3266 -20366,N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1,0,0.64278233,1228 -20411,CCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,0,0.4714066,3846 -20416,CCCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.24458723,13238 -20419,Cc1c(C(=O)O)sc(=S)n1-c1ccc(Cl)cc1,0,0.21152727,15515 -20437,N=c1c2c(ncn1CCN1CCOCC1)Oc1c(ccc3ccccc13)C2c1ccccc1,1,0.8027961,256 -20448,CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)OC,0,0.15047263,19932 -20469,COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccnc2)n1,0,0.3741817,6638 -20487,COc1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.23796535,13709 -20496,CCC(=NCCc1c[nH]c2ccccc12)c1c(O)n(C)c(=O)n(C)c1=O,0,0.19893375,16436 -20501,Cc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.52011883,2834 -20516,COc1cc(OC)cc(C(=O)n2cnnc2N)c1,0,0.26994035,11574 -20575,COc1ccccc1-n1c(O)c(C=NC2CC2)c(=O)[nH]c1=O,0,0.39225465,6034 -20599,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,0,0.16732852,18736 -20601,CCn1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.12605225,21552 -20606,CC(C)C[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.1384342,20741 -20607,CCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C,0,0.12755121,21451 -20616,Cc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1,0,0.17797436,17992 -20621,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C,0,0.10691735,22585 -20624,Cc1cccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1,1,0.96589047,7 -20634,Cc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.53485256,2590 -20636,CCN(CCO)c1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3,0,0.67853594,906 -20649,O=c1c2c([nH]c3ccccc13)CCCC2,0,0.32259965,8708 -20686,CSc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1,0,0.25726727,12407 -20691,Fc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,0,0.3576869,7249 -20698,CCOC(=O)CCP(=O)(O)C(O)c1ccccc1,0,0.23445818,13934 -20701,CC(=O)Nc1ccccc1-c1nn[nH]n1,0,0.1950588,16709 -20724,CCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,0,0.3358485,8088 -20728,Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1,0,0.59658647,1727 -20730,O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.1485912,20059 -20739,CC(=O)Nc1nonc1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.2646737,11909 -20747,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1,0,0.40411118,5639 -20758,COc1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1,0,0.48261803,3580 -20763,CCn1c2ccccc2c2cnc(N=CN(C)C)c(C#N)c21,0,0.612321,1537 -20773,O=S(=O)(Nc1ncn[nH]1)c1ccc(Cl)cc1,0,0.2203556,14906 -20774,COCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1=Nc1ccccc1,0,0.33655894,8061 -20775,COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1,0,0.50649893,3066 -20785,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.3097847,9363 -20788,CC(=NCCCn1ccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27145895,11483 -20793,CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,1,0.38481894,6296 -20797,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C,0,0.7612031,416 -20800,C#CCOCOCC#CCN(CC)CC,0,0.33329374,8218 -20803,CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccc1,0,0.45746815,4143 -20823,C/C(=N\c1nc2ccccc2n1C)c1cc(Cl)ccc1O,0,0.627238,1394 -20857,CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.62900805,1373 -20867,C=CCC(C#Cc1ccc(C)cc1)N(CC)CC,0,0.381203,6418 -20884,COn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.26535234,11866 -20887,O=CC(Cl)P(=O)(N1CCCCC1)N1CCCCC1,0,0.33539113,8111 -20889,Cn1c2c(c(=O)n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1O2,0,0.1964538,16621 -20899,Cn1c(Oc2ccccc2NCc2cccc(Br)c2)cc(=O)n(C)c1=O,0,0.20956582,15656 -20904,COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1,1,0.2672974,11734 -20907,O=C(Nc1ccc(Cl)cc1)N1CCc2[nH]c3ccccc3c2C1,0,0.55366504,2275 -20934,CCCOc1cc(C)nc(-c2ccccc2O)n1,0,0.36598042,6932 -20941,COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1,0,0.16074331,19219 -20957,CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,0,0.46520287,3989 -20959,CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)cc1,0,0.32097876,8789 -20962,CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.5867965,1852 -20970,CCc1nc(N[C@@H](CC(C)C)C(=O)O)c2oc3ccccc3c2n1,0,0.7218298,603 -20989,Cc1cnnc2ccc3c(no[n+]3[O-])c12,0,0.36819482,6854 -20995,[O-][n+]1onc2c3ccnnc3ccc21,0,0.26257598,12045 -20997,Cc1nnc2c(Oc3ccccc3)nc3ccccc3n12,0,0.43103826,4821 -21006,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0,0.5671111,2123 -21023,CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.36416203,7012 -21030,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1,0,0.3981508,5825 -21063,CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC,0,0.3677972,6868 -21066,CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO,0,0.33661962,8057 -21068,COC1(OC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.46813914,3930 -21086,Cc1cccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c1,0,0.37225562,6705 -21088,COc1ccccc1-n1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.33409277,8177 -21089,C=CCn1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.22501235,14573 -21091,O=C(O)CSc1ncnc2c1oc1ccccc12,0,0.16468118,18905 -21099,CCCCn1cnc2c([nH]c3ccccc32)c1=O,0,0.28433406,10746 -21100,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(CC)CC)c1O,0,0.21706948,15119 -21104,CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1OC,0,0.24894449,12949 -21115,CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.11695229,22074 -21127,Fc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.24372597,13304 -21130,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.22302394,14715 -21145,Cc1nc2nc3c(cn2n1)C(=O)CCC3,0,0.37913772,6491 -21150,CCOc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)cc1,0,0.21420857,15320 -21172,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccnc1,0,0.30769157,9462 -21173,CCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.32337764,8679 -21200,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,0,0.16830426,18658 -21204,Cc1nc(SCC(=O)NC(C)c2ccccc2)c2oc3ccccc3c2n1,0,0.5662184,2131 -21208,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)c2ccccc21,0,0.3026326,9741 -21280,CCOC(=O)c1oc2cc(C)cc(O)c2c(=O)c1-c1csc(C)n1,0,0.4224612,5077 -21283,Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1,0,0.6446971,1208 -21298,Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,0,0.34519234,7715 -21318,O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(Cl)cc2)C1,0,0.19784638,16512 -21337,Cc1nc(NC(N)=S)sc1C(=O)Nc1ccccc1,0,0.3752113,6611 -21349,Cc1cc(=O)n(CC2CC(c3ccc(Br)cc3)=NO2)c2ccccc12,0,0.64713854,1184 -21350,CCN1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1,0,0.40937078,5496 -21394,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1C,0,0.61791646,1484 -21411,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)CC1,0,0.16617641,18805 -21414,O=C(CC1C(=O)NC2CCCCC2N1C(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.26082858,12157 -21426,CCOC(=O)CCP(=O)(O)C(C)(O)c1ccccc1,0,0.2677109,11707 -21429,CC1CC(=O)c2cn3c(nc2C1)nc1ccccc13,0,0.4777337,3707 -21431,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(C)=O)n3C)cc1,0,0.4349883,4712 -21444,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C,0,0.50487185,3104 -21454,Cc1nc2ccccc2n1/N=C/c1cccnc1,0,0.28968295,10446 -21467,OCCN(CCO)c1ncnc2c1oc1ccc(Br)cc12,0,0.47808644,3697 -21477,Cn1nnnc1SCC(=O)Nc1ccccn1,0,0.17404883,18255 -21481,O=C(NCCCO)c1nnc(Cc2c(F)cccc2Cl)o1,0,0.08941043,23295 -21490,O=C(CN1CCN(c2ccccc2F)CC1)c1c[nH]c2ccc(F)cc12,0,0.25345623,12650 -21492,CN(C)CCCNC(=O)c1ccccn1,0,0.30299902,9709 -21498,CC(=O)C1C(c2ccc(C)cc2)c2c(n[nH]c2C)CC1(C)O,0,0.31270766,9196 -21501,COc1cccc(/C=N/n2cnc3ccccc32)c1OC,0,0.54083127,2470 -21508,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccccc2)CC1=O,0,0.4365678,4669 -21513,COC(=O)CC1=C(C(=O)OC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1,0,0.534043,2603 -21527,Cc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C([O-])=C2n2cc[n+](CCC(C)C)c2)cc1,0,0.69133687,814 -21529,CC(C)(C)c1cc(/C=N/n2cnnc2)cc(C(C)(C)C)c1O,0,0.31978205,8839 -21540,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3ccccn3c2=O)cc1,0,0.37651202,6563 -21584,Cc1cc(C)n(CC(=O)N/N=C/c2ccco2)n1,0,0.17187563,18398 -21585,Cc1ccnn1CC(=O)N/N=C/c1ccco1,0,0.41002655,5476 -21586,O=C(CSc1nc2ccccc2s1)Nc1nccs1,0,0.2888548,10504 -21592,Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.64586455,1194 -21599,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2ccccc2)CC1,0,0.28649366,10621 -21601,COc1cc(C(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.32642728,8532 -21617,CC(=NCC1CCCO1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.21145147,15519 -21626,CCCCS/C(N)=N/N=C/c1cc(C)ccc1O,0,0.71154445,675 -21630,O=C(O)c1ccc2c(c1)OCCO2,0,0.13296418,21075 -21653,CCN1CCCC1Cn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.23757188,13734 -21670,CC(C)On1c(SC(C)C)nc2ccccc2c1=O,0,0.13855207,20731 -21679,CC(=O)Oc1ccc(C2OC(=O)c3ccccc3N2C(C)=O)cc1,0,0.36750928,6877 -21686,Clc1ccc(SCc2cn3cccnc3n2)cc1,0,0.28551656,10677 -21709,O=C(Nc1ccc(Cl)cc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1,0,0.34148782,7860 -21740,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccccc3C)n2)CC1,0,0.33496782,8141 -21752,Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)n[nH]1,1,0.7484926,461 -21757,COc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1,0,0.4465454,4420 -21758,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.50175303,3165 -21769,CC1(C)CC(CC(=O)O)(c2ccc(Cl)cc2)CCO1,0,0.21432973,15314 -21777,CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12,0,0.35372946,7388 -21781,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCC1,0,0.33619082,8074 -21813,COc1ccc(CNC(=O)c2c(N)n(CCCN3CCOCC3)c3nc4ccccc4nc23)cc1,1,0.967639,6 -21834,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1,0,0.46622398,3970 -21849,CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1,0,0.24904492,12944 -21859,C=CCn1c(-c2cccc(OC)c2)nc2nc3ccccc3nc21,0,0.765643,395 -21863,COc1ccc(C(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3442018,7761 -21877,CN(C)CCSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2,0,0.23249865,14074 -21881,O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cc1,0,0.29623455,10099 -21890,CCSc1nc2ccccc2c(=O)n1OCC(=O)OC,0,0.11351139,22264 -21934,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1,0,0.15240604,19824 -21944,CCCn1c(SC(C)C(=O)O)nc2ccccc21,0,0.2047034,16011 -21951,Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1,0,0.32948625,8390 -21957,Cc1ccc(-n2nc(C)cc2NC(=O)c2ccc(C)s2)cc1,0,0.3466407,7651 -21979,COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O,1,0.88904405,75 -21981,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(N)=O)n2-c1ccc(OC)cc1,0,0.40566692,5589 -21983,CCc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1,0,0.33058703,8340 -21997,Cc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1,0,0.20586018,15928 -22021,CNC(=O)COc1ncnc2sc(C)c(C)c12,0,0.2810548,10939 -22037,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.17844342,17965 -22045,Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C,0,0.09150844,23209 -22080,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.10249716,22801 -22103,CCc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.24154058,13454 -22115,Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1,0,0.14694253,20181 -22119,CC(C)Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.08797288,23345 -22158,CC(Cc1cccs1)NC(=O)Nc1ccc(F)cc1,0,0.12865008,21382 -22164,CC(O)CNc1nc2ccccc2n1CC(=O)NCCc1ccc(Cl)cc1,0,0.20648755,15876 -22169,CN(C)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1,0,0.49779072,3240 -22170,C=CCn1c(NC(=O)CC)c(C(=O)OCC)sc1=S,0,0.38351923,6337 -22210,Cc1ccc(NC(=O)/C(C#N)=C/c2cccs2)c(C)c1,0,0.38763553,6190 -22218,Cc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.37945053,6479 -22244,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Cl)cc1,0,0.4783571,3690 -22247,CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2C)c1C,0,0.71991515,615 -22274,Cc1noc(C)c1COc1cccc(C(=O)NCc2ccccc2Cl)c1,0,0.43355906,4746 -22276,CCOc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.13254078,21105 -22277,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.08108121,23542 -22309,COC(=O)c1cc(NC(=O)Cc2ccc(OC)c(OC)c2)cc(C(=O)OC)c1,0,0.24668705,13098 -22333,COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.3772648,6539 -22356,Cc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1,0,0.48000255,3648 -22371,COc1ccccc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.27208415,11454 -22376,CCN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)[nH]1,0,0.26579577,11837 -22393,CC(=O)c1cc2c(cc1NC(=O)c1c(-c3ccccc3)noc1C)OCO2,0,0.48104087,3622 -22417,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(C)c(C)c2c1=O,0,0.21067287,15578 -22445,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC(C)c2ccccc2)n1,0,0.34299797,7803 -22459,CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22505006,14571 -22500,O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.37383008,6652 -22545,COc1ccc2c(C)cc(N3CCOCC3)nc2c1,0,0.4424651,4515 -22546,CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.14680183,20191 -22550,CCSc1ncnc2sc3c(c12)CCC3,0,0.43381408,4740 -22569,O=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1,0,0.29995698,9891 -22571,Cc1sc2ncnc(N(C)Cc3ccco3)c2c1C,0,0.52035606,2826 -22583,C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(C)c(C)c2c1=O,0,0.5822482,1910 -22587,CCOC(=O)c1oc2ccccc2c1N,0,0.19721837,16560 -22605,CCC(C)N=Cc1c(NCc2ccco2)nc2c(C)cccn2c1=O,0,0.6127035,1533 -22652,COc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.48263508,3578 -22675,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.62377363,1430 -22682,Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.30773154,9458 -22699,Cc1ccc(C2(C)NC(=O)N(CCOc3ccccc3)C2=O)cc1,0,0.37001345,6787 -22700,COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1OC,0,0.24427365,13261 -22704,CCCCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.40451926,5625 -22709,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.45802847,4129 -22716,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1,0,0.14790908,20108 -22740,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.18008573,17832 -22746,CC(C)NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.10795399,22528 -22786,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)no1,0,0.1764866,18104 -22790,COc1ccccc1-c1nnc(SCc2nc3ccccc3s2)n1C,0,0.25467682,12550 -22795,CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.14773993,20116 -22796,CC1CCC2(CC1)NC(=O)N(CC(=O)c1cccn1C)C2=O,0,0.14975515,19974 -22818,Cc1nc2ccc(NC(=O)c3sccc3C)cc2s1,0,0.30824572,9436 -22824,CCCc1cc(=O)[nH]c(SCC(=O)C(C)(C)C)n1,0,0.10553339,22647 -22825,CCOc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1,0,0.4035425,5657 -22837,Cc1ccc(N2C(=O)N(CC(=O)N(C)Cc3ccccc3)C(=O)C2C)cc1,0,0.14190273,20520 -22875,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.29562914,10142 -22897,CN(C)/C=C/c1oc2ccc(O)cc2c1[N+](=O)[O-],0,0.4248035,5002 -22916,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CC(C)OC(C)C3)[nH]c2c1,0,0.09730425,23018 -22922,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.30075526,9852 -22923,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2c(Cl)cc(Cl)cc12,0,0.25894594,12289 -22937,CN(N)C(=S)NCc1ccccc1,0,0.31523356,9063 -22959,CN(C)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.2708908,11529 -22964,Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1,0,0.5949326,1751 -22983,C[C@@H](C(=O)Nc1ccccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.117683396,22038 -22984,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n(-c2ccccn2)n1,0,0.090615295,23251 -23005,Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.38751826,6194 -23035,CCNC(=O)NC(=O)C(C)Sc1nnc(COc2ccccc2Cl)o1,0,0.12662825,21516 -23036,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1,0,0.18387665,17547 -23055,COC(=O)c1ccc(CSc2nc3ccccc3[nH]2)o1,0,0.19730213,16553 -23109,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O,0,0.19681934,16591 -23113,CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1,0,0.33771008,8010 -23117,COc1ccc(CCNC(=O)c2c(C)noc2C)cc1,0,0.29014978,10420 -23130,Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1,0,0.16003564,19270 -23143,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1,0,0.10391554,22719 -23149,CCOc1ccc(/C=N/O)cc1,0,0.40533215,5606 -23171,COc1ccc(C/C(=N\O)c2ccc(OC)cc2)cc1,0,0.38178304,6403 -23207,CSc1nncn1/N=C/c1ccc2c(c1)OCO2,0,0.26009113,12203 -23212,O=C1OCC(CO)(CO)N=C1NNc1cc(Cl)ccc1Cl,0,0.35540703,7331 -23217,Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccc(Br)cc1,0,0.20799662,15767 -23228,Brc1ccccc1-c1nnc(COc2cccc3cccnc23)o1,0,0.5203732,2825 -23230,COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1Cl,0,0.52658683,2724 -23246,Fc1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)cc1,0,0.5098045,2998 -23248,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.5363385,2562 -23255,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2)C1=O,0,0.19845423,16466 -23269,COCCn1c(C)cc(C2=NNC(=Nc3ccc(F)cc3)SC2)c1C,0,0.6441534,1212 -23291,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1C,0,0.3951664,5925 -23296,COCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O,0,0.30762985,9467 -23300,CC(C)CNC(=O)CCc1c[nH]c2ccccc12,0,0.25068235,12829 -23306,CCn1c(C)nc2cc(S(=O)(=O)C(F)F)ccc21,0,0.30585778,9562 -23321,COCC(=O)Nc1ccc(F)cc1,0,0.18671161,17349 -23331,Cc1csc(NC(=O)c2cccn2C)n1,0,0.18718109,17316 -23363,O=C(Nc1cccnc1)c1ccccc1O,0,0.2935629,10264 -23387,COCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.35794052,7239 -23397,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.111129835,22387 -23417,Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1,0,0.5891167,1825 -23444,CCN=c1scc(-c2ccco2)n1/N=C/c1ccc(OC)c(O)c1,0,0.45957878,4098 -23447,CCNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.16111852,19203 -23456,c1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1,0,0.16965516,18560 -23464,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.12142373,21835 -23466,Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1,0,0.7098106,688 -23472,Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cccs1,0,0.6016636,1676 -23489,COc1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1OC,0,0.33503452,8134 -23493,CCCOc1ccc(OCCSc2nnc(N)s2)cc1,0,0.0720038,23789 -23511,CCC(CO)n1c(SCc2cc(=O)oc3cc(C)ccc23)nc2ccccc2c1=O,0,0.3889576,6142 -23512,O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccccc2)o1,0,0.3915074,6053 -23536,CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.23908931,13625 -23541,CC(c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)N(C)C,0,0.15521377,19593 -23542,Cc1ccc2nc(SCc3nnc(-c4ccccc4)o3)[nH]c2c1,0,0.13283195,21085 -23548,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1,0,0.13235855,21117 -23556,O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(F)cc2)N1,0,0.78922516,305 -23562,CSCC[C@H](NC(=O)CCNC(C)=O)c1nc2ccccc2[nH]1,0,0.10553731,22645 -23568,COc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.17157443,18419 -23579,CC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.4726439,3823 -23581,Cc1cc(NC(=O)CSc2nc3ccccc3s2)no1,0,0.3036476,9682 -23589,Cc1cccc(Oc2ccccc2NC(=O)c2cnccn2)c1,0,0.43569136,4693 -23595,COc1cc(-c2nnc(COC(=O)c3cc(C)nc4ccc(C)cc34)o2)cc(OC)c1OC,0,0.59757495,1716 -23600,CCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1,0,0.2467866,13094 -23629,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.25441346,12579 -23643,CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.6609719,1047 -23654,CC(C)CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1,0,0.22315429,14703 -23680,COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)C(C)C)CC2,0,0.4195614,5169 -23684,Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1,0,0.21144678,15521 -23700,COc1cc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.27532485,11276 -23729,CCOc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1,0,0.26558125,11851 -23738,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCc2ccccc21,0,0.1250294,21611 -23753,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(Cl)c2C)cc1OCC,0,0.22332318,14694 -23759,CCOc1ccccc1N1CC(C(=O)N2CCc3ccccc32)CC1=O,0,0.2712491,11501 -23763,CCCNC(=O)NC(=O)CSc1nnc(C)n1N,0,0.11548715,22158 -23770,CCCCNC(=O)Nc1nnc(-c2ccccc2)o1,0,0.24708666,13074 -23782,COc1ccc(C(CNC(=O)c2ccc(N3CCCC3=O)cc2)N(C)C)cc1,0,0.3061544,9545 -23790,COc1ccc(C)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.19277956,16886 -23795,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.14196457,20517 -23805,CC(C)c1ccccc1NC(=S)NN(Cc1ccccc1)c1ccccc1,0,0.4030234,5668 -23834,COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.06452483,23909 -23865,Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.35237217,7440 -23893,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13674611,20847 -23894,NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CC2)ccc1Cl,0,0.061286557,23954 -23900,COc1ccc(-c2csc(C)n2)cc1OC,0,0.26340875,11993 -23924,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl,0,0.18256405,17645 -23955,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c1C,0,0.1731945,18303 -23970,Cc1nc(-c2ccccc2)cs1,0,0.24205104,13412 -23973,COc1ccc2c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(Cc3ccco3)c(=O)c2c1,0,0.6552574,1107 -23983,O=C(NCc1ccco1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.34843972,7582 -24004,Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(N)=O,0,0.31538415,9055 -24016,COc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O,0,0.629023,1372 -24053,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.36774158,6869 -24057,Cc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.21300182,15389 -24071,CC1=C(C#N)C(Nc2ccc(C)cn2)(C(F)(F)F)C(=O)N1,0,0.32290933,8694 -24111,Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12,0,0.80262876,257 -24119,NC(=O)CC(NC(=S)NCc1ccccc1)C(=O)O,0,0.15563188,19566 -24146,Cc1c(CCC(=O)O)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.23973632,13583 -24170,NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.34665486,7650 -24173,CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccco3)C2)cc1,0,0.32267383,8704 -24176,C/C(=C/c1oc2ccc(O)cc2c1[N+](=O)[O-])N(C)C,0,0.55347073,2278 -24183,Cc1c(SCCO)c(=O)[nH]c2cc3c(cc12)OCO3,0,0.2822401,10876 -24188,Cc1nc2ccccc2c(=O)[nH]1,0,0.32594478,8552 -24207,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O,0,0.4852409,3514 -24213,Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1,0,0.2996887,9912 -24260,O=C(O)CCCCC1SCC2NC(=O)NC21,0,0.1039789,22717 -24305,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1,0,0.23323946,14013 -24326,COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.12747656,21455 -24327,CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.22176202,14802 -24341,CCCCCc1nnc(N)s1,0,0.3369082,8041 -24362,Cc1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1C,0,0.08103773,23548 -24364,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.25237697,12731 -24367,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.2553659,12508 -24378,COCCNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.13696693,20832 -24394,CC1C/C(=N\NC(=S)NC(C)C)CC(C)(C)C1,0,0.4447037,4462 -24405,Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1[N+](=O)[O-],0,0.22596917,14506 -24429,O=C(CN1CCc2ccccc2C1)Nc1ccc(Br)cc1,0,0.20763664,15794 -24438,C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1,0,0.5578084,2222 -24466,Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.07921123,23606 -24473,COc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1,0,0.21936195,14976 -24479,CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1C,0,0.38467294,6302 -24488,O=C(COC(=O)c1cnccn1)NCCc1ccccc1,0,0.12560274,21573 -24497,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.38638148,6245 -24508,C#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1,0,0.31853035,8908 -24517,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1,0,0.14355269,20415 -24518,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1OC,0,0.2651501,11875 -24532,CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O,0,0.42449385,5007 -24535,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1,0,0.3548799,7347 -24557,COc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCC3)CC1,0,0.35917217,7195 -24563,CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.26282427,12028 -24572,CC(CCc1ccccc1)NC(=O)c1cncc(Br)c1,0,0.23894185,13632 -24584,Cc1ccc2nc(NC(=O)Cc3cccs3)sc2c1,0,0.40730482,5554 -24596,CSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.196952,16584 -24599,CCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.4875185,3456 -24660,Cc1c(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.30248928,9753 -24679,Cc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1,0,0.14677294,20195 -24690,CCOc1ccc(N2CC(C(=O)Nc3ccccc3N3CCOCC3)CC2=O)cc1,0,0.29135132,10357 -24694,COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCC(C)C2C)cc1,0,0.26829293,11667 -24723,CC(C)CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.09835989,22975 -24737,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0,0.12573068,21564 -24746,COc1ccc(-n2cnnc2SCC(=O)NCc2cccs2)cc1,0,0.17844006,17966 -24774,CCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1,0,0.26896533,11627 -24788,O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.18517874,17456 -24792,CN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.08799354,23344 -24814,CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.32260215,8707 -24833,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,0,0.36682174,6899 -24846,CCC(C)NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1,0,0.34020987,7915 -24854,CC(C)C(C)NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.20453578,16023 -24857,O=C(COC(=O)c1cncc(Br)c1)NC1CC1,0,0.13060303,21247 -24868,O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.11069195,22401 -24890,CCn1nc(C)cc1Nc1ccccc1,0,0.30759445,9470 -24917,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.19247514,16920 -24932,CC1CCCC(NC(=O)COC(=O)c2ccc3ccccc3n2)C1C,0,0.11322333,22278 -24973,Cn1cnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.14579237,20268 -24975,Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCO)cc(=O)oc2c1C,0,0.15199177,19843 -24984,CC1CCCCN1C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.13458209,20984 -25011,O=C(NOC(=O)c1ccccc1Cl)c1cccs1,0,0.23339972,13997 -25013,CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC#N,0,0.5712886,2058 -25014,O=C(CN1CCOCC1)Nc1nc2ccc(Br)cc2s1,0,0.2199394,14937 -25024,COc1ccccc1NS(=O)(=O)c1cc(C)ccc1C,0,0.43995243,4577 -25034,Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)o1,0,0.19965994,16380 -25064,CCOC(=O)CCCNC(=O)COC(=O)c1ccc(O)cc1,0,0.10765767,22541 -25089,Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.105873734,22629 -25092,CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O,1,0.40031224,5748 -25099,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccnc1,0,0.11977002,21935 -25102,COc1ccc(CNC(=S)Nc2cc(C)ccc2C)cc1,0,0.49006757,3404 -25107,CCc1ccc(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1,0,0.109439105,22446 -25113,Cc1ccccc1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1,0,0.31023037,9331 -25119,COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C(C)(C)C)C2,0,0.22254199,14743 -25121,CC(C)NC(=O)NC(=O)CSc1nncn1C,0,0.1143567,22218 -25125,CC(Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.16124375,19194 -25126,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.21790795,15067 -25141,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCO2,0,0.14118971,20573 -25150,CC(=O)Cc1nsc(NC(=O)c2ccco2)n1,0,0.19931534,16408 -25159,COc1ccccc1NC(=O)COc1cc(C)nc(C(C)C)n1,0,0.3542376,7369 -25160,COCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.18106733,17767 -25161,COCC(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.27475345,11314 -25165,Cc1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1,0,0.28805673,10548 -25167,CN(C)CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.21675766,15140 -25189,CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.08858877,23322 -25214,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(Cl)cc1,0,0.5105584,2987 -25233,COC(=O)CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.19342482,16844 -25257,CC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)cc1,0,0.18797927,17251 -25260,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3CC2C)c1,0,0.08183417,23520 -25261,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.17283736,18323 -25265,COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.41313085,5373 -25267,CNc1nc2c3ccccc3n(C(C)=O)c2s1,0,0.5147313,2916 -25268,CCCNC(=O)COc1ncnc2sc(C)c(C)c12,0,0.2522982,12739 -25294,CCOC(=O)c1nc[nH]c1C,0,0.17331034,18295 -25308,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1,0,0.20430195,16039 -25325,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl,0,0.24760349,13045 -25331,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.2929166,10289 -25334,COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)o2)cc1,0,0.19121167,17017 -25335,CCn1c(SCC(=O)NC(C)c2ccccc2)nc2ccccc21,0,0.16954124,18566 -25346,Cc1cc(C)c[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.56649214,2128 -25350,CCc1nc2ccccc2c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C,0,0.5025592,3153 -25362,CN(c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1cccs1,0,0.111329705,22373 -25381,COc1ccccc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1,0,0.3773246,6538 -25385,CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O,1,0.6622184,1039 -25390,CC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O,0,0.16910993,18600 -25427,CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC,0,0.26076424,12163 -25441,Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.43646356,4675 -25475,COc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.19752064,16537 -25481,CC(=O)CSc1nnc(-c2ccncc2)n1C,0,0.15448523,19653 -25493,Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1,0,0.6324006,1341 -25495,CCOc1ccccc1Nc1ncccc1C(=O)O,0,0.1786599,17947 -25503,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1,0,0.1733487,18293 -25511,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccccc2)c2ccccc2)cc1,0,0.35512674,7341 -25514,Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C,0,0.122164495,21798 -25531,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)c1C,0,0.119015604,21967 -25533,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)oc2C)c1,0,0.20522752,15969 -25543,CCC(C)Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.35311672,7408 -25545,C=CCn1c(-c2ccoc2C)n[nH]c1=S,0,0.22593182,14511 -25549,CCNCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.40711346,5558 -25553,CCOc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OCC,0,0.10349113,22742 -25566,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.54769003,2360 -25593,COCCNCc1ccccc1,0,0.3342291,8173 -25596,CC(Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.10859238,22498 -25606,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCOCC1,0,0.09978278,22912 -25618,COC(=O)C1C(O)=C(C=Nc2ccc(N)cc2)C(=O)CC1(C)C,0,0.18129553,17746 -25619,O=C(O)CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O,0,0.2154365,15234 -25647,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1,0,0.76872635,387 -25659,CC(C)c1ccc(NC(=O)COc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1,0,0.41068757,5450 -25692,CC1(C(=O)NC(=S)N(CCC#N)c2ccccc2)CC1(Cl)Cl,0,0.16639154,18795 -25734,CSc1nnc(Nc2ccccc2C)s1,0,0.24306318,13345 -25740,Cc1ccccc1/[N+]([O-])=C/c1ccncc1,0,0.5424041,2449 -25765,Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.24289939,13359 -25774,Cc1[nH]nc2oc(=O)c(CCO)c(C)c12,1,0.29961154,9918 -25786,Cc1ccc(C2=NNC(C(O)C(O)C(O)CO)S2)cc1,0,0.28075358,10958 -25788,CC(=O)c1ccc(OC(C)C)c(CC(C(N)=O)C(N)=O)c1,0,0.10921555,22458 -25794,COc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1,0,0.16590343,18826 -25826,O=C(Nc1nc2ccccc2s1)c1cnccn1,1,0.3854725,6276 -25831,COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.15566412,19562 -25869,CC(OC(=O)CCCOc1ccccc1)C(=O)NC(N)=O,0,0.11527249,22173 -25911,COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccccc1,0,0.29775864,10020 -25916,COc1ccc(C(=O)NCC(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.11888606,21975 -25917,CCC(CC)NC(=O)c1ccc2c(c1)OCCO2,0,0.2640247,11954 -25945,CCOC(=O)N1CCN(C(=O)c2cccc(OC)c2O)CC1,0,0.21085933,15565 -25951,COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1,0,0.28382495,10779 -25969,Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccccc1)CCC2,0,0.60872376,1586 -25998,COc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1OC,0,0.089917056,23278 -26006,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,0,0.17638978,18110 -26034,C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.30219078,9770 -26052,CC1CCCC(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1C,0,0.11717876,22064 -26053,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1,0,0.16763762,18710 -26060,CCC(CC)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.18972598,17131 -26062,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.21502079,15267 -26067,COc1ccc(CC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.15055273,19928 -26099,CCOc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OCC,0,0.09757724,23006 -26100,NC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.12432653,21657 -26111,O=S(=O)(c1ccc(Cl)s1)N1CCCc2cccc(O)c21,0,0.5404043,2476 -26123,CSCCC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1,0,0.16031316,19251 -26135,COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.33094442,8317 -26144,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.16171247,19157 -26156,CN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)[nH]1,0,0.42962113,4861 -26174,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.12059584,21885 -26181,CCNC(=O)COC(=O)C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,0,0.18946591,17148 -26200,CCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.6574545,1082 -26221,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1,0,0.19940804,16399 -26243,CCOc1ccc(S(=O)(=O)NN)cc1,0,0.3421558,7834 -26250,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.10627332,22615 -26299,COc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O,0,0.61611146,1502 -26301,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.17734031,18034 -26312,Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccc(Br)cc1)CCC2,0,0.7105172,683 -26313,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.27900994,11045 -26314,CSc1ccccc1NC(=O)c1ccc(Br)o1,0,0.2440493,13280 -26336,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.3370393,8038 -26339,COc1cc(NC(=O)C2CC2C)c(C(=O)O)cc1OC,0,0.090239525,23266 -26352,Oc1ccc(/C=N/NC2=NCCCCC2)cc1,0,0.5603978,2194 -26424,COc1ccccc1CNC(=O)c1cccs1,0,0.19264556,16897 -26430,COc1ccc(NC(=O)CN(C)C(C)C(=O)N2CCCCC2)cc1,0,0.15841945,19377 -26444,CNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.32221144,8726 -26463,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(Cl)c2)CC1,0,0.36651605,6908 -26494,O=c1[nH]c(CCl)nc2cc(-c3ccc(Cl)cc3)sc12,0,0.7277175,573 -26495,N#CC(=C=[N-])C1=C(C#N)C(c2ccccc2F)C([n+]2ccccc2)C(O)(C2CC2)N1,0,0.29061806,10396 -26497,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.14526033,20303 -26505,COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.4147008,5312 -26506,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.2576606,12379 -26510,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1,0,0.1797613,17856 -26517,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2021845,16189 -26545,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCS(=O)(=O)C1,0,0.08029213,23576 -26558,Cc1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,1,0.6546538,1117 -26561,Nc1cccnc1Sc1cc(Cl)cc(Cl)c1,0,0.52949136,2681 -26565,CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,0,0.111428626,22366 -26566,CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1,0,0.15471455,19632 -26574,N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.39502913,5929 -26592,CCOC(=O)c1sc(SC)c(C(C)=O)c1C,0,0.22751571,14413 -26594,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,0,0.35480905,7349 -26600,O=[N+]([O-])c1cc2c(c(CSc3nnc(Nc4ccccc4)s3)c1)OCOC2,0,0.291656,10346 -26608,CC1CCN(Cc2csc(N)n2)CC1,0,0.15927109,19324 -26621,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2C)c1=O,0,0.6946086,788 -26625,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br,0,0.38614565,6252 -26659,COc1ccc(CNC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.31442213,9107 -26697,COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12,0,0.73406094,541 -26702,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,0,0.67268425,946 -26724,CC(C)(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.238589,13662 -26725,CC(C)NC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.14169781,20535 -26733,C=CC(=O)NC(NC(=O)C=C)c1ccc(Br)cc1,0,0.4053546,5604 -26753,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O,0,0.71088696,680 -26761,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1,0,0.23117657,14169 -26767,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccccc2Br)o1,0,0.25732276,12397 -26818,CCn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.6996463,747 -26827,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1,0,0.43238282,4779 -26846,O=S(=O)(/N=C(/Nc1ccccc1F)c1ccccc1)c1ccccc1,0,0.2690067,11625 -26852,Cc1ccc(C)c(N(CC(=O)NN=C2CCCCCCC2)S(C)(=O)=O)c1,0,0.36323473,7051 -26864,CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C,0,0.62481004,1420 -26880,Cc1cc2occ(CC(=O)Nc3nnc(C4CC4)s3)c2cc1C,0,0.37156147,6736 -26884,Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(=O)O)c12,0,0.43910328,4598 -26887,O=Cc1cn(-c2ccccc2)nc1-c1cc2cc(O)ccc2oc1=O,0,0.73745435,522 -26908,O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(COc2ccccc2Cl)o1,0,0.478019,3699 -26949,CCCCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.22134165,14837 -26966,Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1,0,0.8310972,194 -27012,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)Nc1ccc2c(c1)OCCO2,0,0.27460188,11324 -27032,O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1,0,0.3090703,9399 -27051,COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC,0,0.50421864,3119 -27052,Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1,0,0.66327953,1024 -27062,CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.5634336,2155 -27064,Cc1cccnc1Sc1c([N+](=O)[O-])ncn1C,0,0.3805908,6438 -27088,CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1,0,0.2462898,13124 -27097,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(F)cc1,0,0.33238447,8266 -27109,Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,0,0.15207857,19840 -27113,NS(=O)(=O)c1cccnc1Nc1c(Cl)cccc1Cl,0,0.22421613,14639 -27114,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cc(Cl)cc(Cl)c1,0,0.41858175,5194 -27120,CC(C)(C)C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.1873324,17295 -27129,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.16563915,18841 -27144,CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.381166,6419 -27151,Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OC(C)C)c1-c1ccccc1,0,0.5418113,2457 -27159,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1OC,0,0.6576835,1079 -27170,Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2C)C1=O,0,0.34518299,7716 -27174,CC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.31456667,9096 -27178,CCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC,0,0.15383852,19703 -27205,COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)ccc1O,0,0.45593858,4181 -27220,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.36359346,7037 -27223,Cc1cccc(NC2=CC(=O)OC(C)C2)c1,0,0.28471828,10727 -27227,O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1,0,0.52900916,2684 -27244,Cc1ccccc1Nc1cc(=O)oc2ccccc12,0,0.6419661,1241 -27258,CCOC(=O)c1sc2nc(SC)nc(-c3ccccc3)c2c1N,0,0.8117466,227 -27273,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1,0,0.20860142,15734 -27281,FC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccc(Cl)cc1,0,0.38850534,6156 -27302,Cc1c(Cl)cccc1NC(=O)c1cccc(OC(F)F)c1,0,0.42628947,4954 -27315,CCCC(=O)NC(=S)Nc1ccccc1OC,0,0.39899844,5796 -27317,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.65624726,1092 -27333,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1\CCCc2ccccc21,0,0.36594248,6934 -27358,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1,0,0.4234096,5044 -27368,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.31129837,9279 -27375,CCN1C(=O)/C(=C/c2c(C)nn(C)c2C)SC1=S,0,0.42732516,4928 -27381,Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1,0,0.20601347,15918 -27386,CCOc1ccc(C2=C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccc(F)cc3)c3ccccc3O2)cc1,0,0.6248429,1419 -27389,O=C1N=C2SCCN2/C1=C\c1ccc(Cl)cc1,0,0.33853364,7979 -27411,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1,0,0.3834105,6344 -27417,CCCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.49461773,3299 -27420,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,0,0.48343787,3556 -27431,C/C(Cl)=C/CSc1nn2c(=O)c3ccccc3nc2s1,0,0.31252408,9215 -27447,CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.4213538,5117 -27456,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1,0,0.41023454,5467 -27465,COc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,0,0.6163394,1496 -27467,CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(N)cc1,0,0.26865992,11649 -27512,CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1,0,0.6374847,1283 -27533,COC(=O)c1cc2c(-c3ccccc3)cc3ccccn3c-2c1C(=O)OC,0,0.64493513,1206 -27542,CCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2,0,0.21068972,15576 -27549,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC,0,0.36826426,6852 -27560,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(Cl)cc1,0,0.40926746,5499 -27594,C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1,0,0.5541686,2265 -27596,CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(F)cc2)nc1-c1ccccc1,0,0.6106657,1566 -27609,CCOC(=O)/C(N=Nc1c(Br)cc(Br)cc1Br)=C(\C)O,0,0.3724811,6696 -27625,Cc1c(C(=O)NCc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1,0,0.38494608,6290 -27630,CCOC(=O)C(NCc1ccco1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.17862605,17950 -27640,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)cc1,1,0.6280763,1384 -27652,COc1cccc(C2=NN(C(=O)c3ccccc3)C(O)(C(F)(F)F)C2)c1,0,0.54330313,2428 -27665,Cc1ccc(N2C(=O)CC2(C#N)c2ccc(OCc3ccccc3)cc2)cc1,0,0.2637109,11977 -27666,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,0,0.16945404,18572 -27668,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC,0,0.2575866,12382 -27675,C/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N\NC(=O)COc1ccccc1C,0,0.2851561,10705 -27701,C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NCCC,0,0.2085115,15741 -27721,Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)c(C)c1,0,0.7172219,638 -27737,Cc1nn(C)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1Br,0,0.30818796,9439 -27745,CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21,0,0.15895088,19345 -27746,COc1ccc(/C=C2/C(=O)N=C3SCCN32)cc1,0,0.33510038,8129 -27749,COc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.21197155,15481 -27773,CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C,0,0.70472455,719 -27778,Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)o1,0,0.83825,170 -27781,CCCN1C(=O)/C(=C/C=C2\N(CC)c3ccccc3C2(C)C)SC1=S,0,0.66803163,979 -27814,C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1,0,0.507542,3050 -27824,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C,0,0.2236444,14671 -27831,CCOC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1,0,0.26188445,12093 -27832,Cc1nn(C)c(C)c1/C=C/C(=O)c1ccccc1,0,0.66145813,1042 -27849,CCOC(=O)COc1ccccc1-c1ccno1,0,0.22047623,14898 -27893,COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1,0,0.12640709,21527 -27917,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,0,0.51861334,2855 -27918,CCCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.33327422,8219 -27919,CCOc1ccccc1N1CN(CC)CNC1=S,0,0.18496792,17472 -27920,Cc1nc2sccn2c(=O)c1Cl,0,0.26258388,12042 -27936,CC(=O)Nc1c(NC(C)C)c2ccccc2oc1=O,0,0.2996077,9919 -27951,CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(Br)cnn2C)c1,0,0.20618184,15899 -27956,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1C,0,0.19505613,16710 -27957,CC1=Nc2cccc3cccc(c23)N1,0,0.4949718,3291 -27969,N#Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.89530283,65 -27974,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccccc1,0,0.46979105,3880 -27982,CSc1nncc(/C(C)=N\Nc2cccc(C)c2)n1,0,0.27204472,11456 -27994,CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.17097339,18463 -27996,Cc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,0,0.51179427,2960 -27999,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.5695691,2084 -28049,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(C)cc2)n1,0,0.7879031,312 -28078,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1,0,0.6162411,1499 -28094,Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)cc2)c(C)c1[N+](=O)[O-],0,0.39029613,6096 -28097,COc1cccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1,0,0.48326328,3558 -28135,Cc1ccc(C)c(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1,0,0.30091128,9845 -28141,CC/C(=N/Nc1ccccc1)c1cnnc(SC)n1,0,0.25114244,12805 -28166,COC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C,0,0.2589473,12288 -28183,C=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC,0,0.13210966,21134 -28191,O=C(Nc1ccccc1)c1ccc(CSc2ncccn2)cc1,0,0.25836065,12328 -28193,CC(C)Sc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1,0,0.21014595,15610 -28205,CC1CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)C2C1,0,0.33812967,7995 -28210,Cc1cc(C(=O)NNC(=S)NCC(C)C)no1,0,0.38570732,6267 -28221,Cc1cc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)no1,0,0.42834005,4892 -28243,Cc1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])no1,0,0.40624988,5576 -28254,Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1,0,0.440887,4560 -28259,Cc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1,0,0.41835964,5198 -28268,CCC(=O)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.23828548,13680 -28270,CCCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.16329049,19020 -28275,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C,0,0.41446146,5319 -28293,CN1CCN(NC(=O)c2cccc(F)c2)CC1,0,0.28831184,10535 -28340,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.5263276,2727 -28353,Cc1cc(Cl)ccc1OCC(=O)N/N=C1\CCCc2ccccc21,0,0.56061673,2185 -28354,C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C,0,0.23614064,13833 -28360,Fc1ccccc1CSc1nncn1NC/C=C/c1ccccc1,0,0.23188806,14116 -28369,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.18306786,17601 -28371,CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(Cl)cc1,0,0.37134755,6744 -28372,C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O,0,0.20164198,16231 -28376,CCCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O,0,0.26591262,11829 -28384,C=CCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.26150566,12116 -28406,CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,0,0.5916231,1796 -28410,CCOCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,0,0.3856067,6273 -28414,CC(=O)Nc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.38210365,6396 -28416,C/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.373625,6660 -28464,CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC,0,0.24459398,13235 -28491,CCN(CC)c1ccc(C2C(C(=O)OC(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)C)cc1,0,0.20975675,15640 -28529,Oc1ccc2ccccc2c1CNn1cnnc1,0,0.3805007,6441 -28530,Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O,0,0.30265296,9738 -28577,CC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1,0,0.08420757,23444 -28587,COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl,0,0.30355012,9687 -28594,CCc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.28280145,10841 -28601,CCNC(=O)COC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.15084866,19902 -28640,COc1cccc2c3c(c(=O)[nH]c12)CCC(C)(C)O3,0,0.4572165,4150 -28675,CCCn1c(C)cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c1C,0,0.4211855,5124 -28678,CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1)C(C)C,0,0.1682561,18663 -28686,Cc1cc(NC(=O)c2c(Cl)cnn2C)no1,0,0.27122843,11502 -28697,COCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21,0,0.24458595,13239 -28701,COc1ccc(-c2n[nH]c(=S)o2)c(OC)c1,0,0.25596222,12473 -28718,Cc1[nH]nc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12,0,0.750647,449 -28719,N#Cc1ccccc1OCC(=O)NC(N)=O,0,0.14341155,20427 -28735,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1Br,0,0.2589765,12285 -28741,COc1cc(CCC(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC,0,0.32412717,8645 -28748,COc1ccc(NC(=S)Nc2ccc(N)c([N+](=O)[O-])c2)cc1,0,0.4945706,3301 -28752,CCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1,0,0.30731067,9482 -28766,CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.36296797,7063 -28780,C=CCSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.5308814,2656 -28783,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1,0,0.24815583,13004 -28786,Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C#N,0,0.31382486,9140 -28792,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1cccc(Cl)c1,0,0.6098892,1573 -28796,Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1,0,0.5137072,2923 -28798,CC(C)CNC(=S)NNC(=O)c1csc2c1CCC(C)C2,0,0.3858464,6262 -28805,Cc1ccsc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.75126886,446 -28824,CCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N,0,0.4435067,4494 -28829,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.31405538,9130 -28857,O=C(COc1ccc(Br)cc1Br)NC(=S)N1CCCc2ccccc21,0,0.32555506,8570 -28878,CC(=O)Nc1ccc(C(=O)O)cc1,0,0.109441124,22445 -28908,C=CCNC(N)=S,0,0.4667918,3952 -28913,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,0,0.39328215,5989 -28915,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.39007187,6103 -28922,CCCC(CCC)C(=O)O,0,0.26354647,11986 -28923,NCCNCCNCCN,0,0.32495973,8598 -28926,CCCC(C)(COC(N)=O)COC(N)=O,0,0.20021549,16336 -28938,OCCOc1ccccc1,0,0.31566337,9042 -28949,NC(N)=O,0,0.29950628,9925 -28952,O=C(O)C(Cl)(Cl)Cl,0,0.44662598,4414 -28960,CC(O)CO,0,0.29909793,9941 -29024,CC(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1,0,0.68619466,852 -29031,CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.24228816,13400 -29033,CCCCc1ccc(Nc2ncccc2C#N)cc1,0,0.39097142,6068 -29034,CNC(=O)Cc1csc2ccc(Cl)cc12,0,0.26755276,11718 -29039,Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C,0,0.65354025,1129 -29065,COc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O,0,0.85674727,134 -29074,Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1,0,0.53614587,2565 -29089,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1,0,0.07726652,23666 -29093,C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12,1,0.8652177,116 -29100,CC(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.21433055,15313 -29109,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc(F)cc1,0,0.6896409,825 -29125,O=C(NCc1ccco1)c1ccc(COc2ccccc2Cl)cc1,0,0.2528884,12703 -29140,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.466849,3949 -29152,O=C(O)c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1,0,0.34099445,7878 -29191,O=C1Cc2ccccc2Sc2ccccc21,0,0.51939976,2846 -29209,COc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.35672584,7280 -29212,CC(CN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S)Cn1ccnc1,0,0.4894826,3413 -29220,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCCCC2)cc1,0,0.2697534,11589 -29265,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)cc1,0,0.773502,364 -29273,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2ccccc2c1,0,0.25320405,12678 -29276,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(Br)c2)C1,0,0.4317529,4801 -29279,COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Br)cc1,0,0.48974043,3411 -29323,Cc1ccc2c(C(=O)CN3CCC4(CC3)OCCO4)c(C)[nH]c2c1,0,0.22639692,14478 -29339,CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.08263437,23489 -29347,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.5241559,2767 -29357,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(Cl)cc1,0,0.46922907,3896 -29382,N#Cc1c(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc2c1CCCC2,0,0.15438771,19663 -29387,COC(=O)Oc1cncc(C(=O)O)c1,0,0.108345784,22509 -29394,Nc1nc(-c2ccccc2)cn1N,0,0.32528168,8582 -29396,CCOc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)cc1,0,0.42231387,5083 -29404,O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.705174,713 -29414,C=CCn1c(O)c(C(C)=NCCO)c(=O)[nH]c1=O,0,0.22705367,14442 -29415,O=C(Nc1ccccc1)C1CC(=O)n2ncnc2N1,0,0.23408197,13962 -29421,O=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1,0,0.4838328,3547 -29443,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/C=C/c1ccccc1,0,0.43206826,4787 -29452,COc1ccc(/C=N/N=C2/NC(=O)C(c3ccccc3)S2)c(OC)c1,0,0.6353632,1301 -29455,COc1ccc(-n2c(SCC(N)=O)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1,0,0.20285489,16134 -29462,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1,0,0.27400392,11361 -29468,CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1,0,0.35490558,7346 -29477,COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)/C=C/c1ccccc1,0,0.34095404,7882 -29484,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.78305775,326 -29506,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(F)cc2)s1,0,0.14767541,20124 -29521,CCC1(C)Cc2c(sc3nc(SC)nc(NCCN(C)C)c23)CO1,0,0.5872769,1844 -29527,O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.24252287,13388 -29534,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C,0,0.53692347,2548 -29575,Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,0,0.175736,18146 -29582,O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,0,0.20743306,15809 -29583,CC1CC(C)CN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1,0,0.10678576,22591 -29592,Cc1cc(OCCn2cc(/C(N)=N/O)c3ccccc32)ccc1Cl,0,0.49773213,3241 -29595,N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(O)cc1,0,0.5915689,1797 -29599,O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1cccnc1,0,0.32280356,8699 -29604,CC(C)NC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.21683314,15133 -29614,COC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.43044284,4834 -29624,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(=O)n3[nH]2)c1,0,0.28092593,10949 -29625,COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O,0,0.63872784,1274 -29644,CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1,0,0.4915815,3373 -29671,CSc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.14897011,20032 -29682,Clc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.73061216,561 -29689,COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.09776809,22994 -29701,COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1,0,0.43007538,4844 -29731,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1,0,0.39307982,5995 -29762,COC(=O)c1c[nH]n2c(=O)cc(CCl)nc12,0,0.56094545,2182 -29765,CCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2)N=C1C,0,0.48023078,3644 -29776,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1,0,0.18295442,17613 -29788,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccccc2)CC1,0,0.15119325,19886 -29790,Cc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O,0,0.26886758,11634 -29807,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1c(C)cccc1C,0,0.12096826,21864 -29811,CC(C)(C)NC(=S)NCc1cccnc1,0,0.22011638,14928 -29819,COc1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3cc(OC)ccc32)cc1,0,0.83202356,190 -29820,Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1,0,0.44038936,4569 -29821,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(F)cc1,0,0.6049175,1628 -29827,COc1cnc(-c2ccccn2)nc1Oc1ccccc1Cl,0,0.7540837,434 -29831,CCOC(=O)C(C)Oc1ccsc1C(=O)OC,0,0.19660996,16608 -29834,Cc1cc2c(ncn2C(C)C)c(N)c1C,0,0.4818976,3599 -29840,Cn1c(CO)cnc1SCc1ccccc1,0,0.27959907,11007 -29846,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1,0,0.3070989,9489 -29867,O=c1oc2ccccc2c(NCc2cccc(F)c2)c1[N+](=O)[O-],0,0.3907663,6076 -29898,Cn1c(CO)cnc1SCc1ccc([N+](=O)[O-])cc1,0,0.28753704,10568 -29902,COc1cnc(-c2ccccn2)nc1Sc1c(Cl)cccc1Cl,1,0.8513016,145 -29914,CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1,0,0.53352505,2609 -29936,Fc1ccc(Cn2c(SCc3ccc(F)c(C(F)(F)F)c3)nnc2C(F)(F)F)cc1,0,0.2756162,11260 -29938,Cc1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.61490864,1511 -29961,CCOC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1-c1ccccc1,0,0.68578017,854 -29999,CCOC(=O)Cn1nc(/C=C/c2ccc(C)cc2)ccc1=O,0,0.71820956,628 -30020,Cc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1,0,0.31933516,8867 -30036,Cc1ccc(-n2ncc(N(C)C)c(Cl)c2=O)cc1,0,0.415009,5302 -30039,Cc1cc(C)c(S(C)(=O)=O)c(Oc2cccc(Cl)c2)n1,0,0.5120854,2957 -30081,CCOC(=O)C(C)n1nc(/C=C/c2ccccc2)ccc1=O,0,0.6764353,916 -30087,COC(=O)c1cc(C#N)c(Oc2cccc(C)c2C)nc1C,0,0.59543014,1745 -30097,COc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2CC3)cc1,0,0.661189,1044 -30100,CCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1,0,0.25257602,12717 -30103,O=C(CSc1ccc(Cl)cc1)N1CCC(c2nc3ccccc3s2)CC1,0,0.28238946,10871 -30106,Cc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1,0,0.514936,2914 -30130,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1,0,0.37404332,6643 -30148,CCCc1nc2cc(CC(=O)OC)ccc2o1,0,0.28416023,10759 -30152,Cc1ncc(N=Nc2ccccc2)c(-c2ccccc2)n1,0,0.61687493,1491 -30158,Cc1nnsc1NC(=O)OCc1ccc(Cl)cc1Cl,0,0.34982654,7533 -30160,CNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2,0,0.2328542,14041 -30184,Cc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.39044333,6093 -30194,CSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.37681442,6555 -30220,COCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.31252608,9214 -30234,Cc1nnsc1NC(=O)OCc1ccccc1Cl,0,0.255421,12505 -30252,Cc1cccc(Cn2ccc(-c3ccc(Cl)cc3)c(C#N)c2=O)c1,0,0.6537514,1128 -30253,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)c(Cl)c1,0,0.46891627,3906 -30257,Cc1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1,0,0.30466387,9629 -30261,CN(C)c1ccc(/C=N\NC(=O)c2csnn2)cc1,0,0.5116695,2963 -30267,Clc1cccc(C2NCCc3[nH]cnc32)c1,0,0.29761592,10027 -30284,Cn1c(Cl)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21,0,0.60409874,1644 -30305,Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.39971775,5763 -30308,CCOC(=O)c1c(-c2ccc(C)cc2)cn2ccccc12,0,0.4575516,4138 -30318,Cn1c(Oc2ccccc2)c(C=O)c2ccccc21,0,0.6996383,748 -30323,Cc1ccc(CNC(=O)Cn2cncn2)cc1,0,0.16972613,18553 -30330,O=C(N/N=C\c1ccc(Cl)cc1)c1sccc1-n1cccc1,0,0.6872774,841 -30335,Cc1nnsc1NC(=O)OCc1ccc(C(C)(C)C)cc1,0,0.27097943,11523 -30346,CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.24618505,13134 -30354,CN(/C=C/C(=O)C(F)(F)C(F)(F)F)Cc1ccccc1,0,0.5547063,2255 -30399,O=C(Nc1ccc(Br)cc1)c1ccccc1CC[N+](=O)[O-],0,0.33608732,8081 -30403,COCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21,0,0.64655346,1186 -30406,Cc1cc(-c2cccs2)nc(-n2cccc2)n1,0,0.39939278,5777 -30410,Cc1ccsc1-c1ccnc(-n2cccc2)n1,0,0.4123005,5408 -30423,FC(F)(F)c1nc2ccccc2nc1N/N=C/c1c(Cl)cccc1Cl,0,0.7472636,469 -30427,O=C(C/C=N/OCc1ccccc1F)c1cnc(-c2ccc(Cl)cc2)s1,0,0.65204495,1142 -30437,COCCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(OC)c(OC)cc2c1=N,0,0.27704266,11178 -30438,CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,0,0.29654256,10086 -30445,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1,0,0.2506243,12835 -30451,CC(=O)Nc1cccc(Oc2cnc3ccccc3n2)c1,0,0.22923386,14295 -30471,FC(F)(F)c1cc(Oc2ccc(Cl)cc2)nc(-c2ccccn2)n1,0,0.6824762,878 -30491,O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl,0,0.40911698,5505 -30501,CSC(=NC#N)N1CCN(c2ccccc2)CC1,0,0.32705376,8500 -30503,CNC(=S)NNC(=O)c1sccc1OCc1ccc(C)cc1,0,0.32034773,8815 -30510,CN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O,0,0.414419,5321 -30512,Cc1oc(=O)c(NC(=O)c2cccc(Cl)c2)cc1C(=O)c1ccccc1,1,0.46791458,3934 -30519,O=c1[nH]n(-c2ccc(F)cc2)c2ncccc12,0,0.378836,6498 -30528,CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC,0,0.4275466,4921 -30543,Clc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.44583508,4438 -30553,CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1-c1ccccc1,0,0.38868308,6149 -30560,FC(F)(F)c1cccc(Oc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1,0,0.6256791,1411 -30566,Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl,0,0.3082682,9435 -30571,O=C1CCCN1CC(O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.24150912,13459 -30573,COC(Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1)OC,0,0.1998932,16357 -30585,O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,0,0.5242474,2766 -30594,CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccc(F)cc1,0,0.585415,1865 -30599,CN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.16703324,18756 -30605,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)cc1,0,0.25592342,12478 -30615,Cc1cccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,0,0.4565029,4166 -30621,Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OC(C)C)sc2n1,0,0.4793324,3667 -30622,C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S,0,0.40430066,5634 -30668,Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.65066355,1154 -30674,Cc1ccc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.6294685,1366 -30696,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C,0,0.13587661,20909 -30737,COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccco1,0,0.30938244,9383 -30748,COc1ccc(-c2csc(N(Cc3ccccc3)C(=O)COc3ccc(Cl)cc3)n2)cc1,0,0.6402753,1261 -30749,COc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0,0.37320328,6671 -30762,Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c2ccccc2)c1,0,0.3861309,6253 -30768,S=C(Nc1ccccc1)N1CCCCCC1,0,0.26679546,11774 -30776,COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c([N+](=O)[O-])cc1OC,0,0.7656383,396 -30782,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.29401225,10239 -30791,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2cccc(F)c2)cc1,1,0.5442173,2415 -30799,CC(C)CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.19814266,16492 -30801,COc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1,0,0.50463915,3107 -30827,Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.48147252,3609 -30860,O=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.28858528,10519 -30875,CCOC(=O)Cc1cc(-c2ccccc2)nc2ccc3ccccc3c12,0,0.75684017,428 -30884,COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.46576685,3978 -30945,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1C,0,0.25727093,12405 -30948,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,0,0.33393782,8181 -30951,O=C(CSc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccco2)c1,0,0.21976586,14947 -30958,CCCC(=O)Nc1sc(C)c(C)c1C(=O)Nc1cccc(C)c1,0,0.4230992,5060 -30970,COc1cc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc(OC)c1OC,0,0.64822775,1172 -30976,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1,0,0.27871788,11068 -30992,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1,0,0.538919,2514 -31012,Cc1cc(C)nc(/N=C(\N)Nc2cc([N+](=O)[O-])ccc2C)n1,0,0.42192602,5094 -31014,O=C(NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.27098557,11521 -31015,O=C(/C=C/c1cccs1)c1ccc(Br)cc1,0,0.82625145,200 -31017,CCCSC(=S)NC1CCS(=O)(=O)C1,1,0.27801105,11117 -31019,Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1,0,0.4041674,5638 -31037,CCOc1ccc(N2CC(C(=O)OCC(=O)NCc3ccccc3)CC2=O)cc1,0,0.114993416,22191 -31055,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc[nH]c23)c1,0,0.2191855,14989 -31077,COc1ccccc1N1CCN(/N=C\c2ccc(C)o2)CC1,0,0.34774056,7608 -31082,COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],1,0.85976356,126 -31125,CNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.26879373,11641 -31133,COCC(=O)NC1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.08002822,23579 -31147,CCc1ccc(Nc2ncccc2C#N)cc1,0,0.36638412,6912 -31149,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.30215442,9773 -31172,COC(=O)c1ccccc1NC(=S)NC(=O)CC(C)C,0,0.3399813,7927 -31173,FC(F)(F)c1nc(N2CCCC2)ncc1-c1nnnn1-c1ccccc1,0,0.35898298,7205 -31188,Cc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1,0,0.61623394,1500 -31206,COc1ccc(/C=C2/S/C(=N/N=C3\CC4CCC3(C)C4(C)C)NC2=O)cc1,0,0.66754305,985 -31231,CC1(C)CC(O)CC(C)(C)N1CC(O)COCCOc1ccc(Br)cc1,0,0.2734019,11388 -31234,CCOC(=O)C/C(C)=N/NC(=O)c1cccs1,0,0.38179162,6402 -31252,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(Cl)cc1,0,0.37462348,6630 -31262,CCC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(=O)Nc4nccs4)cc3)n2CC)cc1,0,0.2838389,10778 -31266,CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(OC)c1,1,0.7048944,716 -31279,Cc1cc(C)n2nc(SCc3nnc(SCCCCl)o3)nc2n1,0,0.08839067,23330 -31283,CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,0,0.39547312,5916 -31285,O=[N+]([O-])c1ccc2nc3ccccc3n2c1,0,0.42375934,5035 -31301,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1,1,0.8390018,166 -31307,Nc1cccnc1Sc1cccc(Cl)c1,0,0.3968712,5862 -31317,CCn1ncc(/C=C/C(=O)NCc2cn(C)nc2C)c1C,0,0.18781331,17260 -31318,Cc1ccccc1NC(=O)c1onc2c1CCCC2,0,0.3279383,8462 -31332,O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1,0,0.7608947,417 -31341,Cc1nc2sccc2c(=O)n1-c1ccccc1Cl,0,0.49263126,3352 -31353,Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1,0,0.2819443,10892 -31364,O=P(Nc1ccccc1)(Nc1ccccc1)Oc1cccc(Cl)c1,0,0.18257737,17642 -31419,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12,0,0.594339,1762 -31459,Cc1cccc(-n2c(C)nc3sccc3c2=O)c1,0,0.34723973,7630 -31464,CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.4280623,4902 -31476,CCCCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O,0,0.40968955,5488 -31487,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2,0,0.39693627,5860 -31515,CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1CC,0,0.4392669,4594 -31522,CCCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC,0,0.2621403,12071 -31526,COC(=O)CCC(=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.18753581,17284 -31537,COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1,0,0.72570574,586 -31552,CCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC,0,0.43071663,4830 -31581,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4051882,5610 -31583,COc1ccc(OCC(=O)N/N=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,0,0.54603654,2379 -31591,CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C,0,0.50858545,3024 -31596,COc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C,0,0.35589978,7306 -31600,CCCCNC(=O)c1ccc2c(OCC)n(CCCC)nc2c1,0,0.2136819,15348 -31616,COc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,0,0.5022739,3159 -31617,Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C,0,0.08989813,23279 -31636,COCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.056404956,24012 -31639,CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.07071619,23815 -31644,CCCCNC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O,0,0.04831776,24063 -31650,CCCCn1nc2cc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2c1OCC,0,0.31845677,8912 -31654,COc1ccc(C(=O)N2CC3(CC(c4ccc(Cl)cc4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1,0,0.15590264,19546 -31656,Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1,0,0.36105627,7127 -31657,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.6256125,1414 -31660,Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1,0,0.24670391,13097 -31677,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl,0,0.45996445,4090 -31698,COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.6361983,1289 -31716,Cc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)o1,0,0.445719,4443 -31732,COC(=O)c1c(CCl)noc1C(=O)NC(C)C,1,0.5889075,1826 -31766,CCCCn1nc2cc(C(=O)NC3CCCc4ccccc43)ccc2c1OCC,0,0.41220656,5415 -31782,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1C,0,0.6258008,1408 -31788,COCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.045301225,24075 -31789,COCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.054381087,24029 -31794,CCc1ccccc1SCc1noc(C(=O)NCC2CCCO2)c1C(=O)O,0,0.06953283,23829 -31799,Cc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.06084963,23963 -31810,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.5404548,2475 -31820,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1,0,0.62086946,1458 -31847,CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.08690795,23372 -31848,Cc1ccccc1SCc1noc(C(=O)NC(C)C)c1C(=O)O,0,0.07693707,23672 -31853,CC(C)NC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O,0,0.064991765,23903 -31856,C=CCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.122761436,21760 -31865,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1,0,0.46169645,4062 -31871,Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)cc1,0,0.6080157,1593 -31872,CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.30139694,9817 -31882,COCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.37180546,6725 -31891,CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1CCOC,0,0.363415,7039 -31894,CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.25921,12263 -31903,CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.2684369,11661 -31907,CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CC,0,0.2243341,14631 -31919,CCc1ccc2nc(-c3cccc(C)c3)nc(SCC(=O)NCC3CCCO3)c2c1,0,0.48515514,3517 -31927,CC(C)CCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.25029835,12856 -31934,COc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC,0,0.7397152,505 -31935,Cc1ccccc1Nc1c(N)c(=O)oc2ccccc12,0,0.5931791,1772 -31940,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.41179812,5426 -31945,N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccc(F)cc2)c1N,0,0.83723813,176 -31986,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.2843916,10743 -31989,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1,0,0.62072223,1459 -32001,Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.48535597,3509 -32012,Cc1ccccc1NC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.49304312,3336 -32035,OCCN=C1CCCc2c1[nH]c1ccc(Br)cc21,0,0.5136001,2928 -32044,COc1ccc(NC(=O)C(=O)NCc2ccncc2)c(OC)c1,0,0.14243503,20484 -32052,Cc1ccc(C)c(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.5060016,3080 -32062,COC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC2,0,0.48204207,3593 -32065,COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC,0,0.52014285,2833 -32077,COCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1C(N)=O,0,0.17820138,17978 -32091,Cc1ccc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2c1,0,0.30853054,9424 -32096,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1,0,0.41795626,5212 -32103,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)cc1,0,0.46797764,3933 -32111,CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1,0,0.4630322,4033 -32126,CC(C)OC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.18576749,17414 -32136,COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)n2)c1,0,0.6489098,1166 -32166,Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1,0,0.5288052,2690 -32167,Cc1cnn(-c2cc(N/N=C/c3ccccc3Cl)ncn2)c1,0,0.6706518,961 -32176,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NNC(=O)Cc1ccccc1,0,0.21189854,15489 -32183,CCc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.73747694,521 -32194,O=C(O/N=C1/CCSc2ccccc21)c1ccc(F)cc1,0,0.4795118,3660 -32203,c1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1,1,0.7309008,559 -32211,COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1,0,0.34027347,7911 -32216,Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-],0,0.2676387,11712 -32217,COc1ccc(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)COc3ccccc3)n2)cc1,0,0.4733924,3799 -32223,COC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.11094507,22390 -32230,Nc1cc2nsnc2cc1Br,1,0.43501517,4710 -32233,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1,0,0.18644227,17368 -32258,Cc1ccc(C(=O)NCc2ccco2)cc1[N+](=O)[O-],0,0.24115407,13493 -32277,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.24788257,13026 -32278,c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1,0,0.5879227,1838 -32286,CC(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.32977107,8376 -32320,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1,0,0.11501375,22187 -32327,Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3C)CC2)n1,0,0.12832722,21403 -32329,Cc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.89183587,71 -32351,Cc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.4993467,3213 -32375,O=C(Nc1nccs1)c1sc2ccccc2c1Cl,0,0.45304126,4252 -32379,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(N)cc1,0,0.6981679,763 -32397,O=C(NCc1cccnc1)c1sc2ccccc2c1Cl,0,0.27832982,11094 -32426,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2C)n1,0,0.25947756,12243 -32432,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(C)cc2)cc1,0,0.16853452,18643 -32434,CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C)cc1,0,0.09085685,23236 -32448,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.4331884,4754 -32474,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,0,0.49807736,3230 -32476,Cc1cccc(C)c1NC(=O)C(NC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.26313737,12009 -32492,Clc1ccc(N=C(c2ccccc2)N2CCOCC2)cc1Cl,0,0.30194557,9787 -32501,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.42250016,5075 -32523,Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,0,0.44013652,4573 -32524,Cc1ccc2nc(/C(C#N)=C\c3ccc(OC(=O)c4cccs4)cc3)[nH]c2c1,0,0.71399903,658 -32555,COc1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.7445568,481 -32574,Cc1cccc(NC(=O)C(=O)NCc2ccccn2)c1,0,0.12772664,21443 -32581,Cc1ccnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1,0,0.5456022,2386 -32609,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1,0,0.28215134,10881 -32627,Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1C,0,0.11764616,22040 -32644,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1OC,0,0.16780502,18696 -32652,Cc1ccc(/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1,0,0.73795176,515 -32664,COC(=O)c1cc(NC(=O)N2c3ccccc3Sc3ccccc32)cc(C(=O)OC)c1,0,0.42324185,5051 -32679,Cc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.44156182,4542 -32689,CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCC3)c12,0,0.33763897,8014 -32711,COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1,0,0.1128353,22301 -32719,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccc(Cl)cc1)C1CC1)c1nnnn12,0,0.461877,4058 -32727,CCOC(=O)/C(=C/c1c[nH]c2ccccc12)NC(C)=O,0,0.19777153,16519 -32729,O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1Cl,0,0.72126335,609 -32738,Cc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1,0,0.22511321,14567 -32742,N#CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.39950684,5769 -32745,CCCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.14980814,19970 -32759,COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.6388413,1273 -32779,Cc1cccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1,0,0.21259488,15425 -32787,CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21,0,0.2465293,13110 -32807,CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1,0,0.3748635,6622 -32839,COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c(OC)c1,0,0.6890092,828 -32848,Cc1cc(C(=O)NCCc2ccccc2)ccc1[N+](=O)[O-],0,0.32204953,8732 -32857,CCOc1ccccc1C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.51705116,2881 -32863,CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.50330704,3135 -32874,Fc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.5957567,1741 -32883,O=C(NNC(=O)C1CCCO1)c1ccc(Cl)cc1,0,0.22076753,14879 -32911,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1,0,0.3039507,9659 -32930,O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.1640729,18962 -32953,Clc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.7471178,470 -32957,COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.14342451,20426 -32969,O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1,0,0.7458688,474 -32976,CCCC(=O)Nc1c(C)n[nH]c1C,0,0.27081472,11537 -32987,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC,0,0.40692437,5563 -32991,Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.2340106,13967 -33002,COc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,1,0.8104798,231 -33003,CCNC(=S)NNC(=O)c1ccoc1C,0,0.31889537,8892 -33019,COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1,0,0.49348295,3326 -33020,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.9199528,37 -33038,CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl,0,0.3139757,9133 -33045,CCOc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.36956117,6809 -33065,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.62261915,1436 -33075,CCc1cc2cccc(C)c2nc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.604685,1633 -33076,CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.12478335,21624 -33097,Cc1ccc2c(c1)NC(=O)c1cccnc1N2,0,0.5081801,3034 -33099,COc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1,0,0.13975473,20658 -33102,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1,0,0.36232188,7085 -33118,CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21,1,0.8739592,101 -33143,CCCc1cc(C(=O)N/N=C/c2ccc(CC)s2)c2ccccc2n1,1,0.67367136,940 -33146,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.28524488,10698 -33149,CCCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.4369297,4656 -33151,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1,0,0.74544096,477 -33190,C=CCNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.6866093,847 -33200,CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)s1,0,0.4671207,3942 -33205,COc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(OC)c1C,0,0.58396643,1880 -33210,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1cccc(O)c1,0,0.43842408,4609 -33214,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)c(C)c1,0,0.39186254,6043 -33222,Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.37741885,6534 -33241,COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.5446087,2400 -33260,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3n2)c(C)c1,0,0.69174194,813 -33263,Cc1ccc(C(=O)Nc2c(-c3cccs3)nc3cc(C)ccn23)cc1,0,0.6340064,1318 -33279,O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F,0,0.41315436,5371 -33295,COc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.73929983,510 -33311,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1C,0,0.24529688,13176 -33312,COc1cccc(-n2nc3c(=S)[nH]nc(C)c3c2C)c1,0,0.570209,2072 -33314,CSc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-],0,0.29484746,10182 -33321,CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21,0,0.23216552,14095 -33334,CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1,0,0.27142623,11487 -33396,Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)C(C(=O)NCc2ccco2)c2ccccc2)s1,0,0.47037134,3864 -33407,COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2,0,0.37813208,6511 -33410,CC(C)(C)C(=O)O/N=C1/C(=O)N(c2ccccc2)c2ccccc21,0,0.54551035,2387 -33416,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1,0,0.38984382,6112 -33425,Cn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O,0,0.28843936,10526 -33461,N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1,0,0.17849074,17960 -33466,O=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.42054805,5143 -33485,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2ccccc21,0,0.3383995,7981 -33487,COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)c1,0,0.25050282,12842 -33531,COc1cccc2c1OCC(C(=O)NCc1ccc(Cl)cc1Cl)=C2,0,0.44953716,4345 -33536,CCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.27061927,11546 -33551,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)cc1,0,0.6650449,1008 -33566,CC(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.4536175,4235 -33589,CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC,0,0.19175217,16979 -33599,COCCCNC(=O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.17709193,18062 -33603,CCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1,0,0.20229939,16180 -33627,Clc1ccc(CSc2snnc2-c2ccccc2)c(Cl)c1,0,0.30913767,9396 -33635,O=C1CCCc2ccccc2N1Cc1ccccc1Cl,0,0.3574467,7258 -33637,NC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.13292277,21079 -33642,Clc1ccc(SCc2cc(-c3ccccc3)no2)cc1,0,0.3868691,6221 -33685,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC(C)C,0,0.22550964,14539 -33708,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.2465457,13109 -33754,CC1CCCN(Cc2cnc(Cl)s2)C1,0,0.24794526,13019 -33757,COc1ccccc1CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1,0,0.41300318,5379 -33762,CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.45234013,4283 -33775,O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.47942644,3663 -33787,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)C1,0,0.17152877,18423 -33789,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.17794587,17996 -33795,CCOC(=O)c1c(-c2ccccc2)nc2cc(C)ccn12,0,0.46287155,4040 -33799,Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1C,1,0.27734208,11156 -33823,Cc1ccc(SCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.23151994,14145 -33833,Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1,0,0.39508623,5928 -33865,CSc1c(-c2ccccc2)nc2ccccc2c1C(=O)O,0,0.3779274,6516 -33880,COc1ccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)cc1,0,0.5376534,2539 -33882,CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.4672613,3940 -33894,COc1ccc(C2=C(C#N)C(=O)OC2)cc1,0,0.47972256,3652 -33901,COc1cnc(SCC(=O)O)[nH]c1=O,0,0.077975184,23643 -33919,CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.24865969,12975 -33921,FCCCOc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1,0,0.5864097,1856 -33939,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl,0,0.5569347,2235 -33954,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1,0,0.5959734,1737 -33960,COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1,0,0.37764165,6524 -33973,c1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1,0,0.32208818,8729 -33975,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1,0,0.26406005,11952 -33984,CCNC(=O)n1nccc1C(C)Oc1ccccc1,0,0.19417128,16790 -33985,CCNC(=O)n1nccc1C(C)Oc1ccc(Cl)cc1,0,0.20231426,16178 -34021,CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1)c1ccccn1,0,0.4581103,4125 -34026,CCOC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1-c1ccccc1,0,0.3868538,6224 -34032,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC,0,0.2434338,13321 -34036,C/C(=N\OCc1ccc(Cl)cc1Cl)c1ccc(CC#N)s1,0,0.4129681,5380 -34039,CCOC(=O)c1c(-c2ccccc2)nc2ccccn12,0,0.36868957,6839 -34049,O=C(NCCc1cccs1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.24185011,13427 -34057,O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1,0,0.6287802,1376 -34069,Cc1nnsc1SCCNC(=O)c1c(F)cccc1F,0,0.24431635,13257 -34085,Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1,0,0.71520257,645 -34089,COc1nc(N)c(S(=O)(=O)c2ccccc2)cc1C#N,0,0.3932153,5990 -34090,CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1,0,0.28991127,10429 -34098,CCOC(=O)n1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.3563201,7288 -34101,N#CCC(=N)N1CCN(c2ccccc2)CC1,0,0.28861788,10517 -34106,FCCCOc1ccc(-c2ccnc(-c3ccccc3)n2)cc1,0,0.48499525,3523 -34108,COC(=O)C1=C(C)N(Cc2ccc(OC)c(OC)c2)C(=O)C1,0,0.14519043,20311 -34114,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.22701325,14446 -34131,O=S(=O)(c1ccc(Br)cc1)N1CCCC1c1nc2ccccc2s1,0,0.5761617,1976 -34165,O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.28283796,10840 -34166,O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.31678435,8988 -34184,O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1Cl,0,0.5555531,2245 -34194,O=C(Nc1cc(Cl)ccc1O)c1snnc1-c1ccccc1,0,0.5231643,2785 -34195,COc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.37225235,6706 -34217,Cc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1,0,0.562686,2162 -34230,Cc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1,0,0.722177,602 -34239,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(F)cc1F,0,0.5061542,3074 -34242,CCCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.34503427,7724 -34257,CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.44918975,4354 -34258,O=S(=O)(CC(O)COc1ccccc1Cl)c1ccccc1,0,0.42387938,5029 -34265,O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1,0,0.4625842,4046 -34270,C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,0,0.72955835,563 -34285,c1ccc(-c2ccnc3nc(N4CCN(c5ccccc5)CC4)nn23)cc1,0,0.44912234,4356 -34301,O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1Cl,0,0.42652252,4951 -34302,COc1cccc(CSc2nc3ccccc3cc2C=O)c1,1,0.6479751,1177 -34311,CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1,0,0.4796089,3656 -34322,OC(CSc1ccccc1Cl)CN1CCN(c2ccc(F)cc2)CC1,0,0.16141082,19183 -34340,Cn1c(CS(=O)Cc2c(Cl)cccc2Cl)nnc1SCc1c(Cl)cccc1Cl,0,0.0767424,23677 -34346,CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1,0,0.7777688,343 -34351,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2ccccc2s1,0,0.57991064,1943 -34386,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2)n1,0,0.5684676,2098 -34393,CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC,0,0.34044945,7899 -34397,COC(/C=C/Nc1ccc(C)c(C)c1)=C(C#N)C#N,0,0.59885865,1705 -34404,COc1ccc(OCc2cc3c(C(F)(F)F)nn(C)c3s2)cc1,0,0.4956925,3281 -34406,CCn1c(-c2cccnc2Cl)nc2ccccc21,0,0.43121988,4813 -34453,Cc1cc(C)c(/C=N/NC(N)=O)c(C)c1/C=N/NC(N)=O,0,0.65986377,1058 -34461,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccccc1,0,0.4520484,4288 -34462,COC(=O)c1ccc(NC(=O)COc2ccc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2OC)cc1,0,0.6346811,1306 -34498,O=C(Nc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.1727273,18331 -34500,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(Cl)cc3C)s2)CC1,0,0.3417099,7851 -34503,O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1,0,0.29616407,10104 -34505,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(OC)cc1,0,0.116852045,22077 -34525,CCOC(=O)C(C(=O)NCc1ccc(C)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.17540444,18165 -34538,Cc1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1,0,0.30613446,9549 -34545,Cc1ccc(Oc2ncccc2/C=N/O)cc1,0,0.5400703,2484 -34574,COc1ccc(-n2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)ccc3=O)n2)cc1,0,0.71614516,641 -34583,O=C1c2ccccc2C(=O)N1CCc1csc(-c2ccc(F)cc2)n1,0,0.41158873,5430 -34585,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1,0,0.3168906,8983 -34628,Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1,0,0.7214684,607 -34631,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(F)cc1,0,0.63404346,1317 -34642,Cc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1,0,0.4505917,4320 -34655,Cn1nc(-c2ccccc2)c(C(O)c2ccccc2C(F)(F)F)c1Cl,0,0.70324636,727 -34661,Cc1cccc(N/C=C/C(=C(C#N)C#N)N(C)C)c1,0,0.55070394,2314 -34664,COc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.3639935,7020 -34692,C=CCNc1cnn(CC(C)=O)c(=O)c1Br,0,0.25503382,12530 -34700,Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1,0,0.21731482,15103 -34727,Cc1ccc(C)c2nc(SCC(=O)NCc3cccs3)c(C#N)cc12,0,0.7147343,651 -34729,Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1,0,0.31436053,9110 -34734,COc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1,0,0.39864466,5808 -34737,O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1,0,0.45805228,4126 -34771,CCOC(=O)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.14803922,20094 -34779,COC(=O)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2=O,0,0.19186196,16971 -34782,Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1,0,0.12295333,21747 -34786,CSc1nc2c(c(OC(=O)c3ccccc3Cl)n1)CCCC2,0,0.4965435,3268 -34793,CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.3596399,7177 -34804,O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1Cl,0,0.4177284,5217 -34831,O=c1[nH]nc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12,0,0.6966088,776 -34840,CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1,0,0.19383211,16814 -34845,COC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(C(C)C)cc1,0,0.53413534,2602 -34855,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)O,0,0.19288024,16881 -34869,N#Cc1cc(-c2cccc(Cl)c2)c[nH]c1=O,0,0.47743613,3711 -34871,COc1ccc(Oc2nc(SC)nc3ccccc23)cc1,0,0.4968509,3260 -34884,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C,0,0.4102313,5468 -34885,COc1ccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)cc1,0,0.32630992,8539 -34903,Fc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1,0,0.27878517,11066 -34918,O=S1(=O)CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.22974506,14266 -34920,O/N=C/c1ccccc1Oc1ccccc1,0,0.5664181,2129 -34940,Cc1ccn2c(CN3CCOCC3)c(-c3ccccc3)nc2c1,0,0.41180477,5425 -34946,O=C(Nc1ccc(F)cc1F)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.35265374,7429 -34955,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1,0,0.23282515,14044 -34961,NC(=O)C(c1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,0,0.38667735,6233 -34962,N#CC(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.36675864,6900 -34994,Cc1nc2ccccc2cc1OCc1ccc(Cl)cc1,0,0.421031,5130 -34997,O=c1cc(CO)occ1OCc1cccc(C(F)(F)F)c1,0,0.30522957,9595 -35003,CC(O)(CS(=O)(=O)Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.1258978,21557 -35009,CSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(=O)[nH]1,0,0.1779838,17990 -35032,COC(=O)c1scc(C)c1NC(=O)Nc1ccccc1,0,0.1835637,17570 -35033,Cc1ccc(C(=O)NCCSc2snnc2C)cc1,0,0.2374375,13745 -35034,CN1CC(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1,0,0.38358304,6334 -35072,O=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.20599453,15919 -35080,Cc1noc2ncnc(Oc3ccccc3)c12,0,0.2300048,14254 -35091,O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccccc1,0,0.38997352,6108 -35099,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.3706562,6768 -35101,Cc1ccc(CSc2nc3c(c(SCC(=O)O)n2)CCCC3)cc1,0,0.25685477,12418 -35103,C/C(=N/O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1,0,0.3059902,9554 -35106,O=C1CCN(S(=O)(=O)c2ccccc2)N1,0,0.23436762,13941 -35116,Cc1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.4425901,4511 -35130,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.18007186,17834 -35140,Cc1ccc(NC(=O)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,0,0.33535963,8114 -35142,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(C(F)(F)F)cc1,0,0.57675266,1970 -35145,Cc1ccc(Oc2ccccc2/C=C/C(=O)O)cc1,0,0.5350313,2585 -35171,Cc1ccc(N=Cc2sc(O)c3ccccc23)cc1,0,0.7733795,365 -35174,COc1cc(O)oc1C=Nc1ccc(C(F)(F)F)cc1,0,0.5266163,2723 -35181,N#C/C=C(/N)c1ccc(Br)cc1,0,0.5428773,2440 -35195,Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1,0,0.2514661,12787 -35204,Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1,0,0.6195638,1465 -35240,Cc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.19298042,16874 -35242,Cc1cccc(NC(=O)C2=C(O)c3ccccc3N(C)S2(=O)=O)c1,0,0.35856652,7220 -35249,Fc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.6328279,1331 -35264,O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1,0,0.35784817,7243 -35265,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1,0,0.48211,3591 -35302,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.4818125,3601 -35308,Cc1nc2ccccc2cc1OCc1ccccc1,0,0.40067798,5735 -35363,Cc1ccc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])cc1,0,0.5868857,1849 -35377,Cc1ccc(NC(=O)c2ccccc2CCc2ccccc2)c(C)c1,0,0.45028704,4326 -35387,CSc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)O,0,0.47525284,3758 -35398,CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.7159683,642 -35429,Cc1ccc(CSCCNC(=O)/C=C/c2ccccc2Cl)cc1,0,0.338479,7980 -35454,CC1CC(C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.5306775,2660 -35460,O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.6345581,1308 -35470,COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1,0,0.9157825,43 -35474,O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.43585035,4688 -35517,O=C(c1ccc(Cl)c(Cl)c1)c1cnc(Nc2ccccc2)s1,0,0.6586282,1070 -35524,Cc1cccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)c1,0,0.5791468,1951 -35528,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.56140447,2176 -35532,CCCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.3492371,7553 -35537,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C,0,0.3823367,6392 -35547,CCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.47631887,3740 -35564,CCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1,0,0.73384595,543 -35565,COc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.29594362,10114 -35573,COc1cc(C=O)ccc1OCCOCCOc1ccccc1Cl,0,0.36771557,6870 -35584,Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.58836,1831 -35620,COc1ccc(C(=S)Nc2ccc(C)cc2)cc1,0,0.48763147,3452 -35622,O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.27482218,11307 -35642,Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1,0,0.31639853,9006 -35648,Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1,0,0.71515787,646 -35649,Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1,0,0.25792727,12358 -35675,O=C(NCC1(c2ccccc2)CCCC1)c1cccc(Br)c1,0,0.26097015,12145 -35684,CN(C)c1nc2c(c(N)nn2-c2ccc(Cl)cc2)c(=O)o1,0,0.6000019,1693 -35693,COc1ccccc1OCCCCOc1ccccc1F,0,0.303161,9707 -35694,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,1,0.82498205,201 -35699,Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cccc1[N+](=O)[O-],0,0.44994813,4335 -35701,Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1,0,0.48840058,3438 -35710,COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)c(OC)c1,0,0.19751853,16538 -35716,O=C(OCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl,0,0.35097614,7497 -35729,Fc1cccc(NC(=S)N2CCCCC2)c1,0,0.21265309,15422 -35737,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1ccco1,0,0.27818292,11104 -35744,CC(=O)Nc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.3201861,8824 -35751,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1,0,0.28155255,10914 -35754,O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(Cl)cc1,0,0.253622,12636 -35759,C/C(=C\C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.2981382,9993 -35760,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1,0,0.2173523,15099 -35762,COC(=O)c1ccc(SCc2cnc(Cl)s2)cc1,0,0.22829315,14361 -35767,C=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O,0,0.30560228,9576 -35768,COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc(OC)c1OC,0,0.7077808,704 -35808,COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1,0,0.23839411,13673 -35811,COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1,0,0.4465077,4421 -35813,Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1,0,0.24752508,13049 -35815,O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.5370983,2546 -35827,Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1,1,0.43893763,4602 -35831,O=C(NC1=NCCS1)c1sc2ccccc2c1Cl,0,0.39228752,6030 -35836,COc1ccccc1NC(=S)NC(=O)C(C)(C)C,0,0.39911368,5792 -35848,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Br)o1,0,0.66267806,1030 -35850,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.4341589,4730 -35859,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1,0,0.766276,393 -35869,CCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1,0,0.91046894,49 -35870,O=C(Nc1ccc(Cl)cc1)O/N=C(\c1ccccc1)c1ccccn1,0,0.44037554,4570 -35887,Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2)n1,0,0.39772397,5835 -35893,N=c1c2cn[nH]c2ncn1Nc1ccc(Cl)cc1Cl,0,0.37918195,6487 -35902,CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1,0,0.43665332,4663 -35922,COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.5005836,3185 -35933,CCc1ccc(NSc2ccccc2[N+](=O)[O-])cc1,0,0.44528398,4456 -35941,COc1cccc(CNCc2ccc(SC)cc2)c1OC,0,0.5495498,2329 -35943,O=C1Nc2ccc([N+](=O)[O-])cc2C1(O)N1CCCCC1,0,0.0465508,24072 -35953,Cc1cc(Cl)ccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.48714548,3469 -35979,Oc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1,0,0.84563833,153 -35980,COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)ccc1O,0,0.77171165,377 -36039,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)cc1,0,0.4946666,3297 -36044,O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.2309683,14185 -36052,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1nc2ccccc2[nH]1,0,0.497441,3250 -36053,CC(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,0,0.24018063,13548 -36059,Cc1ccccc1C(=O)NNC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.18298234,17608 -36061,Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.5307141,2659 -36064,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.47600988,3748 -36066,C(=N/Nc1ccccc1)\c1ccc(N2CCOCC2)cc1,0,0.5297224,2676 -36070,COc1ccc(Cn2cc(F)c(=O)n(CCC(C)C)c2=O)cc1[N+](=O)[O-],0,0.2085961,15735 -36117,Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.5937059,1767 -36127,Cc1cccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C,0,0.15158339,19869 -36130,Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)n1,0,0.65708786,1084 -36139,S=C(Nc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.55155927,2307 -36154,Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccoc2C)c1,0,0.30222234,9769 -36157,COc1ccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1,0,0.51916605,2851 -36167,CCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.23013955,14237 -36196,CN(C)C(=S)NC1(C)CCS(=O)(=O)C1,0,0.3722924,6703 -36229,CS/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.21824588,15046 -36245,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C,0,0.28150514,10916 -36255,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCN1CCOCC1,0,0.24099417,13506 -36267,Cc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.4619955,4055 -36272,O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.8311129,193 -36296,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.3156306,9045 -36301,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)c(OC)c1,0,0.67248774,948 -36329,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)Cc2ccccc2)cc1,0,0.4707069,3857 -36332,COc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1,0,0.27739635,11150 -36341,CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.5136411,2925 -36344,CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)cc1,0,0.49280295,3346 -36359,Oc1ccc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,0,0.4145362,5316 -36365,Cc1ccc2cc(/C=N/NC(=O)CN3CCOCC3)c(Cl)nc2c1,0,0.4314428,4806 -36371,Cc1ccc(S(=O)(=O)N/N=C/C(C)(C)CO)cc1,0,0.31556544,9048 -36373,O=C(/C=C\Nc1cccc(F)c1)c1cccs1,0,0.40276873,5675 -36374,COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(O)c(OC)c1,0,0.42562994,4971 -36391,Cc1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.47732127,3714 -36392,CCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1,1,0.9098019,51 -36394,S=C(NCCSCc1ccccc1Cl)Nc1ccccc1,0,0.43814835,4619 -36404,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.38000837,6457 -36409,CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.73436546,536 -36414,Cc1cc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1C,0,0.6119472,1545 -36428,COc1ccc([N+](=O)[O-])cc1NC(=O)CC(C)c1ccccc1,0,0.19638477,16626 -36439,O=C(Cc1ccc(F)cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.29975045,9908 -36452,CC(=O)N=c1sccn1CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.21175529,15496 -36454,Cc1ccc(OCC(=O)N/N=C\c2c(C)n(C)c3ccccc23)c([N+](=O)[O-])c1,1,0.5805566,1935 -36456,Cc1ccc(-c2cnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1,0,0.35445225,7360 -36457,CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1,0,0.42533848,4977 -36488,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.8736521,102 -36501,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1,0,0.3361197,8077 -36534,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.31118163,9285 -36539,C=COCCNC(=O)C(=O)NC(C)C,0,0.29847315,9969 -36553,CC(C)CC(=O)NC(NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl,0,0.23441987,13938 -36556,CCCCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.24074548,13519 -36574,O=C(NCCC1=CCCCC1)C(=O)NCc1ccccc1Cl,0,0.24167058,13439 -36623,O=C(NN1CCOCC1)c1cc(-c2cccc(Cl)c2)nc2ccccc12,0,0.50740093,3054 -36630,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1,0,0.25370952,12627 -36632,CCCCC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.1917389,16982 -36644,CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,0,0.26109618,12138 -36647,Nc1nnc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1,0,0.37623203,6573 -36662,Cc1cccc(NC(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1C,0,0.3559614,7302 -36717,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CNCc1ccco1,0,0.4663902,3964 -36730,COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,0,0.65032035,1157 -36746,COc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.5896809,1820 -36758,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC,0,0.30522686,9596 -36771,O=C(O)c1ccccc1NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.10330223,22752 -36783,Cc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1,0,0.14233437,20492 -36791,Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.47966018,3655 -36808,CC(C)(C)NC(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.22075944,14881 -36816,Cc1ccccc1C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1,0,0.7033978,726 -36817,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,0,0.26667708,11779 -36823,O=S(=O)(NCCOc1ccccc1Cl)c1ccc2oc3ccccc3c2c1,0,0.35801286,7236 -36839,COc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1,0,0.62144864,1455 -36852,COc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.31739828,8961 -36857,COc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.15778403,19411 -36863,COc1ccc(NC(=O)CN2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.15224065,19833 -36866,CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.20509379,15977 -36872,CCOC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.30424377,9642 -36882,CCOC(=O)/C(C#N)=C\c1ccc2c(c1)OCO2,0,0.33359656,8201 -36894,CC(=O)c1c(OC(=O)c2ccccc2)c2ccccc2n1C,0,0.3492077,7554 -36915,Cc1ccccc1-c1cc(C(=O)n2cccn2)c2cc(Cl)ccc2n1,0,0.6126865,1534 -36922,O=C(O)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.40266913,5678 -36923,Cc1occc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.480863,3627 -36933,C=COCCNC(=O)C(=O)NCC(C)C,0,0.37616205,6576 -36934,OCC1CCCN1C(=S)Nc1ccccc1,0,0.28058276,10969 -36936,O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.06932614,23835 -36937,Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.5312831,2645 -36949,Cc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1,0,0.5432236,2430 -36952,CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.30346313,9696 -36969,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,1,0.69067633,821 -36973,S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1,1,0.28319895,10816 -36988,CCOCCCNS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1,0,0.38073453,6431 -37000,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(Cl)cc3)n2O)cc1,0,0.6120584,1541 -37003,CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.2005426,16307 -37057,COc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.18690774,17339 -37093,Cc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1cccnc1,0,0.6325378,1336 -37095,Cc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1,1,0.43092453,4823 -37096,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1,0,0.14766341,20126 -37097,CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cc(C)ccc1C,1,0.45257676,4269 -37124,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1,0,0.29397032,10242 -37136,CCOc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1cccs1,0,0.46486557,3997 -37150,COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.59746534,1718 -37152,CCN(CC)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.22966641,14274 -37160,O=C(NCc1cccnc1)c1sc2cc(Cl)ccc2c1Cl,0,0.34725833,7629 -37170,Cc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1,0,0.57084185,2068 -37179,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21,0,0.079753615,23588 -37181,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1cccs1,0,0.3076427,9466 -37185,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br,0,0.344704,7738 -37194,O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21,0,0.71790034,631 -37196,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.05561553,24018 -37237,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.36951655,6812 -37240,CCOC(=O)N1CCN(C(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1,0,0.12430004,21659 -37251,CSc1ccc(Cl)c(C(=O)NCCOc2cc(C)ccc2C(C)C)c1,0,0.45610756,4180 -37253,CCN(CC)C(=O)Cn1cnc([N+](=O)[O-])n1,0,0.2386397,13658 -37272,Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1,0,0.2593115,12254 -37279,COc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1,0,0.12978321,21307 -37292,Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1,0,0.41531998,5289 -37311,CN1CCN(C(=S)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.22480583,14590 -37322,CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1,0,0.08780291,23350 -37324,CC(C)CC(=O)NC(=S)N1CCCCCC1,0,0.30916452,9393 -37326,COc1ccccc1NC(=S)Nc1cccc(F)c1,0,0.3188213,8894 -37331,Cc1nnc(SCc2ccc(F)cc2)n1NC/C=C/c1ccccc1,0,0.51108867,2974 -37342,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1,0,0.8350003,182 -37351,CCN1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)CC1,0,0.1827082,17634 -37359,COc1ccc(/C=N/N=C/c2ccc(OC)c(OC)c2)cc1OC,0,0.7110119,679 -37361,Cc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1C,0,0.2160403,15189 -37363,O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.29688329,10067 -37368,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NCCc1ccccc1,0,0.12150098,21830 -37381,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-],0,0.59557617,1744 -37384,O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1c(F)cccc1Cl,0,0.11392654,22240 -37386,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cs1,0,0.38798425,6177 -37388,O=C(COc1ccc(F)cc1)c1ccc2c(c1)CCCC2,0,0.3208957,8792 -37391,CCCn1ncc(OC)c(Cl)c1=O,0,0.6642912,1013 -37396,BrC(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1,0,0.3637601,7033 -37410,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(C)cc1,0,0.58449376,1877 -37414,O=c1[nH]n(-c2ccccc2)c(=O)c(Cl)c1Cl,0,0.4785686,3685 -37423,Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.47312978,3808 -37487,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1,0,0.2628603,12024 -37490,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)cc1,0,0.39897135,5797 -37531,C/C(=N\NC(=O)CSCc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.21970835,14952 -37540,Cn1ccnc1SCc1ccc([N+](=O)[O-])cc1,0,0.28095648,10947 -37542,O=C(Nc1ccccc1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.4899889,3407 -37546,COc1cc(OC)cc(C(=O)NNC(=O)NC2CCCCC2)c1,0,0.19904268,16431 -37564,Cc1ccccc1C(=O)Nc1ccccc1Sc1ccccc1,0,0.4883859,3439 -37568,Cc1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.44333386,4500 -37575,Cc1cc(N2CCCCCC2)nc2ccc(F)cc12,0,0.42843324,4890 -37581,Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1C,0,0.16060582,19228 -37594,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(F)cc1,0,0.4802616,3643 -37604,O=C(COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cn1,0,0.240732,13521 -37609,CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.17397632,18256 -37622,CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O,0,0.5445239,2402 -37638,CCCOc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.3449011,7731 -37653,Cc1cccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.61905813,1470 -37668,COc1cccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)c1,0,0.50962555,3002 -37678,Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])cc(C)c(C)c2n1,0,0.76511675,398 -37701,CC(C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)N1CCCCC1,0,0.17926762,17908 -37713,C(=C/c1ccccc1)\C=N\N1CCN(c2ccccn2)CC1,0,0.29070345,10391 -37754,COc1ccc(OC)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC(C)C4)c3ccccc3n2)c1,0,0.68753916,836 -37755,CCCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1,0,0.4800873,3647 -37780,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)c1cccs1,1,0.66365105,1022 -37784,C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1,0,0.2631425,12008 -37805,CCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1,0,0.3343626,8166 -37827,CNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2903599,10408 -37839,Cc1cccc(C)c1NC(=O)C/C(N)=N/O,0,0.21468635,15293 -37897,O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1,0,0.72640276,580 -37898,Cc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1,0,0.27797708,11121 -37899,Cc1ccc(/C(N)=N/OC(=O)CCC2CCCCC2)cc1,0,0.22200264,14788 -37912,CN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.21395065,15330 -37915,COc1ccc(C2C(Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC,0,0.29570168,10137 -37916,CCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3605567,7139 -37935,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.27335113,11391 -37940,O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.43832955,4613 -37943,CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2C)c2ccccc2)cc1,0,0.20664594,15867 -37952,COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,0,0.13498218,20963 -37974,COc1ccccc1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.7842101,324 -37979,CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1,0,0.47331044,3802 -38005,O=C(Nc1ccccc1Oc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.3638253,7030 -38016,COC(=O)CN(C(=S)Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.32736838,8485 -38026,Cc1ccccc1CSCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.36857003,6843 -38033,Cc1ccsc1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.15470797,19634 -38043,Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2343444,13943 -38044,COc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1,0,0.5829072,1903 -38047,Cc1ccc(Nc2cc(=O)oc3ccccc23)c(C)c1,0,0.6644482,1011 -38058,COc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.413417,5360 -38072,Cc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.6242409,1425 -38075,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,0,0.2185725,15029 -38086,N/C(=N\OC(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.21964882,14958 -38095,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.54492605,2394 -38097,CNC(=S)N1CCN(c2ccccc2OC)CC1,0,0.31895468,8889 -38100,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1,0,0.25949565,12242 -38101,Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1,0,0.36936715,6815 -38111,COc1c(OC(C)=O)ccc(/C=C/c2ccc3ccccc3n2)c1[N+](=O)[O-],0,0.8628868,121 -38120,CCc1ccc(NC(=S)Nc2cccc(OC)c2)cc1,0,0.41713938,5240 -38125,Cc1cc(NC(=O)c2ccccc2Cl)c(C(C)C)cc1O,0,0.4632483,4027 -38138,COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1,0,0.4698527,3878 -38139,CC(=O)Nc1ccccc1C(=O)C(=O)O,0,0.18066798,17795 -38156,CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccc(OC)cc3)ccc21,0,0.7319626,553 -38169,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2,0,0.19931367,16409 -38181,COCCNCCCCOc1c(Cl)cc(C)cc1Br,0,0.34352785,7780 -38195,CCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.21566133,15214 -38198,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.3834728,6341 -38224,COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC,1,0.49801627,3233 -38225,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1,0,0.2028569,16133 -38229,COc1ccc2c(c1C)CCC/C2=N\NC(=O)c1cccc(F)c1,1,0.65324634,1135 -38236,O=C(c1cccnc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.32943764,8391 -38241,COc1ccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)cc1,0,0.3740562,6641 -38266,CCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1,0,0.22354208,14680 -38293,NC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1,0,0.5479172,2355 -38304,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O,0,0.4744112,3781 -38314,COc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.44192466,4532 -38316,CC1(C)Cc2c(ccc3ccccc23)/C(=C/C#N)N1,0,0.559839,2203 -38323,CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.21101616,15552 -38329,CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-],0,0.34128106,7866 -38337,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.5179793,2868 -38339,Cc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)s1,0,0.22767453,14396 -38385,Cc1ccc(CSCCNC(=O)CCSc2ccccc2)cc1,0,0.13747747,20798 -38397,CCCCCCCC(=O)NNC(=O)c1ccc(F)cc1,0,0.19590332,16662 -38399,COc1ccc(S(=O)(=O)NN=C2CCCCC2)cc1,0,0.26907584,11620 -38401,Cc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.41587037,5274 -38404,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1Br,0,0.24103117,13504 -38412,CCNC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.23609158,13839 -38413,CC(C)C(=O)NC(=S)NCC(=O)c1ccccc1,0,0.3470716,7636 -38420,COc1ccc(OCCNS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1,0,0.26467836,11908 -38422,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Br)o1,0,0.37667575,6560 -38426,COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc(OC)c1OC,0,0.29011637,10421 -38433,CC(C)c1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1,0,0.77135646,379 -38440,Cc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.2783277,11095 -38450,Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1,0,0.7458507,475 -38490,O=C(COc1ccc(Cl)cc1)NCCSCc1cccc(Cl)c1,0,0.24850349,12984 -38513,Cc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.56410396,2146 -38529,O=C(Cc1ccccc1)N/N=C/c1ccc(Cl)cc1Cl,0,0.6586302,1069 -38530,Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,0,0.5487096,2337 -38535,COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.15936378,19320 -38549,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C,0,0.48075265,3629 -38557,O=C(O)/C=C/C(=O)NNC(=O)c1ccccc1Br,0,0.3654942,6956 -38586,CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1,0,0.27071217,11541 -38606,CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.4742852,3783 -38608,COC(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1C,0,0.22462244,14607 -38615,CC(C)NC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.3013254,9821 -38629,Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1,0,0.4375044,4637 -38637,CC(C)C(NC(=O)/C=C/c1ccc(F)cc1)C(C)C,0,0.3991562,5787 -38640,O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.0852914,23414 -38664,Cc1ccc(C)c(OCCCCn2cnc3ccccc3c2=O)c1,0,0.38023597,6447 -38675,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1,0,0.33490252,8142 -38684,CC(/C=N/NC(=O)C(O)c1ccccc1)=C\c1ccccc1,0,0.55824035,2218 -38694,Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1,1,0.64300174,1225 -38716,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1,0,0.33118856,8306 -38717,O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1,0,0.19989978,16355 -38735,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSc1ccccc1,0,0.20029634,16329 -38739,C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)nnc1-c1ccncc1,0,0.45885295,4110 -38749,CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,0,0.11872406,21984 -38751,CCCCCC(=O)N/N=C(\C)c1ccccn1,0,0.4457967,4440 -38753,CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1,0,0.32058233,8804 -38754,COc1cc(/C=C/C(=O)NCc2cccnc2)cc(OC)c1OC,0,0.33113724,8307 -38757,Cc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1,0,0.75223154,441 -38764,CN(Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.5761389,1977 -38774,COc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.325074,8594 -38802,CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)cc2oc1=O,0,0.20863211,15732 -38805,C=CCNCCCCOc1ccc(C)cc1[N+](=O)[O-],0,0.4458241,4439 -38826,O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccccc12,0,0.5413399,2463 -38841,CN1CCC(Nc2cccc(F)c2)CC1,0,0.25629202,12449 -38845,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.33948916,7944 -38877,Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.5261646,2729 -38880,Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1,0,0.75472003,432 -38883,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1,0,0.74046755,499 -38890,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl,0,0.5453548,2388 -38900,CCOc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-],0,0.43478194,4717 -38901,COc1cc(C)ccc1OCCOCCOc1c(C)cc(C)cc1Br,0,0.37668642,6559 -38905,Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl,0,0.30759245,9472 -38939,O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCCO,0,0.5548049,2253 -38944,CCC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.30070877,9856 -38946,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1,0,0.33075485,8329 -38948,CCOC(=O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.11799079,22027 -38951,CSc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1,0,0.24647877,13114 -38956,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(c3ccccc3)CC2)c1,0,0.4700092,3875 -38967,CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,1,0.642011,1240 -38974,Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1C,0,0.26017883,12198 -38979,CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.35368523,7390 -38994,Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(Cl)c1,0,0.40587044,5586 -39003,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.8388232,167 -39008,Cc1ccc(SCCNC(=O)/C=C/c2ccccc2Cl)cc1,0,0.30730283,9483 -39017,COc1ccc(N2C(=O)NC(NC(=O)c3ccncc3)(C(F)(F)F)C2=O)cc1,0,0.27602804,11240 -39022,NC(N)=N/N=C/c1ccc(OCc2ccccc2Cl)cc1,1,0.54783416,2356 -39026,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC,0,0.11871645,21986 -39033,CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1,0,0.3196514,8847 -39035,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.32229048,8721 -39040,C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1,0,0.5311361,2650 -39049,CN(C)CCNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2920664,10325 -39066,N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-],0,0.5487906,2336 -39067,CCCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O,0,0.40955344,5493 -39083,O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(F)cccc2Cl)n1-c1ccccc1,0,0.10678461,22592 -39091,O=C(N/N=C/c1cccs1)C1CC(=O)N(c2ccccc2)C1,0,0.3048471,9617 -39093,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.48784047,3447 -39101,Cc1ccc2nc(-c3ccc(NS(C)(=O)=O)cc3)cc(-c3ccccc3)c2c1,0,0.7466145,473 -39124,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.3658519,6940 -39139,NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.64059633,1254 -39157,COc1ccc(NC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)cc1,0,0.55461967,2259 -39164,C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.6398765,1265 -39168,COc1cc2c(cc1NC(=O)CSc1ccc(C)cc1)oc1ccccc12,0,0.47661158,3731 -39171,CCc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)s1,0,0.2593337,12252 -39178,CCOc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1,0,0.33807638,7997 -39180,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)(C)C,0,0.34804112,7598 -39205,C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,1,0.6314079,1348 -39288,COc1ccc(NC(=O)CC(C)C)c([N+](=O)[O-])c1,0,0.26043633,12182 -39289,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1,0,0.28672215,10603 -39297,COc1ccc(C=O)cc1COc1ccc(Cl)cc1[N+](=O)[O-],0,0.669031,974 -39299,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1,0,0.3524072,7437 -39301,CCOC(=O)Cc1csc(N/N=C\c2cccc(Br)c2)n1,0,0.39144287,6056 -39313,CCOC(=O)c1sc(NC(=O)COC(=O)C(CCSC)NC(C)=O)nc1C,0,0.09427415,23130 -39316,COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1OC,0,0.40533856,5605 -39317,CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(CSc3ccccn3)c2)C(C#N)=C(N)O1,0,0.21225187,15449 -39319,CCCN(CCC)c1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.43785298,4628 -39322,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2,0,0.29448113,10205 -39330,CCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1,0,0.24975592,12891 -39332,CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(F)cc1,0,0.44367146,4489 -39346,Cc1c(Cl)cccc1NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.21875001,15013 -39372,Cc1cccc(OCCN2C(=O)C(=O)c3cccc(C)c32)c1,0,0.71166414,672 -39391,COc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-],0,0.4866727,3477 -39433,COc1cccc(C(=O)NC(=S)NCc2ccco2)c1,0,0.29438397,10213 -39435,Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1,1,0.8562002,137 -39455,CCOC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.36541718,6957 -39479,O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.8777584,94 -39491,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,0,0.59450555,1761 -39507,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc(OC)c1OC,0,0.4965889,3265 -39509,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.307573,9473 -39516,O=C(CCc1[nH]c2ccccc2c1Sc1ccccc1)N(CCO)CCO,0,0.28799698,10549 -39522,O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1,1,0.7474876,467 -39525,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.71022713,686 -39532,CCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.25899225,12284 -39536,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1,0,0.16851912,18644 -39556,CCOc1ccc(N/C=C/C(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.5352697,2579 -39560,Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.41100964,5439 -39579,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.2794348,11020 -39581,COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(C)=O)cc1,0,0.21427502,15317 -39584,CCCC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.31071,9310 -39586,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.16882603,18619 -39588,COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.22776003,14391 -39592,C#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.17510268,18188 -39594,CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C,0,0.25292388,12695 -39626,CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1,0,0.47259572,3825 -39645,CC(=O)Nc1ccc(OC(=O)c2cc3cc(Br)ccc3oc2=O)cc1,0,0.47421718,3784 -39648,COc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2cccs2)cc1,0,0.18994759,17112 -39649,O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1O,0,0.9034458,56 -39657,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.47019395,3871 -39683,O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1,0,0.2766664,11202 -39684,Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12,0,0.7846104,321 -39701,Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(O)c1,0,0.55748856,2225 -39703,COc1ccc(CNCc2cccc(Cl)c2)cc1,0,0.45280775,4258 -39723,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.24519335,13186 -39739,CCOCC(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.21302739,15387 -39772,COc1ccc(NC(=S)NN2CCOCC2)cc1OC,0,0.16939177,18578 -39798,Cc1sc(NC(=O)Cn2c(=O)oc3ccccc32)nc1-c1ccc(Cl)cc1,0,0.31035942,9326 -39811,Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C,0,0.66094756,1048 -39817,CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1,0,0.32746023,8481 -39818,COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1,0,0.5482106,2350 -39840,CC(=O)Nc1ccc(Br)cc1C(=O)C(=O)O,0,0.1628335,19056 -39842,COC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.1464492,20212 -39898,Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1Cl,0,0.30156463,9807 -39901,CC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.34170088,7852 -39926,Brc1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.27041042,11554 -39933,CCC1(CC)C(=N)N(C)C(=O)NC1=O,0,0.30622393,9540 -39959,CCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.1889364,17176 -39961,CN1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.16991146,18534 -39988,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccccc1,0,0.20075016,16298 -39993,Clc1ccc(CN2CCCCCCC2)cc1,0,0.26475793,11902 -39995,CN(NC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1,0,0.26839158,11663 -39998,COC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.2678709,11697 -40004,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.17535996,18170 -40015,CC(C)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.21484324,15281 -40020,O=C(Nc1ccccc1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.4683199,3924 -40021,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1,0,0.59116024,1804 -40023,CC(C)c1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,0,0.52876127,2691 -40025,Cc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1,0,0.16745491,18726 -40032,Cc1cccc(C(C)C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.1805933,17801 -40036,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)O,0,0.36408424,7016 -40042,CCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1,0,0.2583108,12332 -40066,Cc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1,0,0.34930697,7551 -40068,COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.27740592,11149 -40073,Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1,0,0.7210057,612 -40087,COc1ccccc1CP(=O)(c1ccccc1)c1ccccc1,0,0.4324748,4772 -40089,CP(C)(=O)CCP(=O)(c1ccccc1)c1ccccc1,0,0.34318605,7795 -40100,C/C(CC(C)C)=N\NC(=O)Nc1ccccc1,0,0.3483324,7584 -40119,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1cccc(Cl)c1Cl,1,0.5129518,2949 -40132,CCOc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1,0,0.41546068,5287 -40146,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)n1,0,0.41789597,5214 -40153,CN(/N=C\c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,1,0.81253964,225 -40166,CCOC(=O)C/C(C)=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.3102848,9330 -40173,COc1cc([N+](=O)[O-])ccc1N,0,0.3418424,7846 -40202,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.69185114,812 -40211,COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)ccc1Cl,0,0.36025816,7152 -40286,O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21,0,0.3564802,7285 -40299,COc1cc(C2CC(=O)c3c(ccc4ccccc34)N2)ccc1O,0,0.7723141,372 -40305,CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2,0,0.5015537,3169 -40327,COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.7046069,720 -40329,COc1ccccc1OCCCOc1ccc(C)cc1Br,0,0.36907753,6829 -40354,Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C,0,0.48237726,3586 -40357,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1,1,0.74326175,488 -40358,CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-],0,0.44740334,4393 -40364,COC(=O)Cc1ccc(NC(=S)NCC(C)C)cc1,0,0.23281129,14047 -40374,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCO)cc1,0,0.31423566,9123 -40384,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.2599623,12213 -40395,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1,1,0.70321226,728 -40397,Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-],0,0.4356388,4696 -40409,Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.16449293,18922 -40415,O=C(Nc1cccc2ncccc12)c1ccc(F)cc1,0,0.4091254,5504 -40437,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1OC,0,0.36953068,6810 -40443,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1,0,0.2358436,13854 -40465,C/C=C/c1ccc(OCCCCOc2c(OC)cccc2OC)c(OC)c1,0,0.54985696,2325 -40481,COc1ccccc1OCCCOc1c(C)cc(C)cc1Br,0,0.45575905,4188 -40487,CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S,0,0.39058173,6085 -40499,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cc(OC)c(OC)c(OC)c1,0,0.49240294,3357 -40502,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1,0,0.35525218,7336 -40527,Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1,0,0.3050343,9606 -40536,CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1,1,0.7048944,717 -40552,O=C(NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O)c1ccccc1,0,0.34312913,7797 -40561,Cc1ccnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1,0,0.6962232,780 -40571,C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccncc1,0,0.30725968,9484 -40573,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1,0,0.3187052,8897 -40577,Cc1ccc(C2(CCN)CCOC(C(C)C)C2)cc1,0,0.24973546,12895 -40579,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)c1,0,0.4162704,5262 -40585,COc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.41064033,5453 -40602,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.26065236,12173 -40624,Cc1cccc(OCCNC(=O)c2cncc(Br)c2)c1,1,0.37737116,6536 -40641,CC(C)C(=O)Nc1ccc2c3c(cccc13)CC2,0,0.35038736,7514 -40648,O=C(Nc1cccc(Cl)c1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.27752554,11144 -40651,O=C(Cc1ccccc1)NCCSCc1ccccc1,0,0.23273486,14055 -40654,O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.3972228,5848 -40659,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09219161,23190 -40678,COc1ccccc1CCNC1CCC(C)CC1,0,0.38250473,6383 -40686,CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.22145876,14829 -40703,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CC(C)OC(C)C2)cc1,1,0.5961795,1733 -40714,Cc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1,0,0.48427635,3538 -40728,Cc1cc(C)n(C(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.35767198,7251 -40772,O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.46615797,3975 -40783,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1,0,0.47301927,3811 -40787,COc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl,0,0.65857095,1071 -40790,COc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1,0,0.30666184,9525 -40808,CC1CC(C)CN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C1,0,0.21557935,15223 -40825,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1C,0,0.58136743,1929 -40867,O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1,0,0.55399823,2269 -40871,COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1OC,0,0.48153695,3608 -40873,Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C,0,0.38575158,6265 -40883,Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1,0,0.42628524,4955 -40896,CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S,0,0.56149113,2175 -40922,COc1ccc(C(NC(=O)c2ccc(F)cc2)c2ccccc2)cc1,0,0.45349088,4239 -40931,CC(C)CC(=O)Nc1ccc2c3c(cccc13)CC2,0,0.31977692,8840 -40947,C/C(=N/OCO/N=C(\C)c1ccc(F)cc1F)c1ccc(F)cc1F,0,0.38726655,6202 -40965,Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c(C)c1,0,0.4856307,3502 -40975,O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1,0,0.35294127,7415 -41017,CCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1,0,0.49133685,3378 -41021,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccccc2)cc1,0,0.22279058,14728 -41025,COC(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2Cl)c1,0,0.43750182,4638 -41027,CN(C)CCCNC(=S)NCc1ccc(Cl)cc1,0,0.40788037,5529 -41056,O=C(Nc1ccccc1Br)c1ccccc1-c1ccccc1,1,0.5247164,2756 -41091,CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl,0,0.35532102,7333 -41099,O=C(/C=C/Nc1ccccc1F)c1cccs1,0,0.40867317,5511 -41103,O=C(/C=C/c1cccc(Cl)c1)NCCN1CCOCC1,0,0.24145621,13465 -41104,CCCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.6277827,1386 -41106,CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.18472467,17488 -41120,O=C(N/N=C/C1CC=CCC1)c1ccc(Cl)cc1O,0,0.60353667,1654 -41138,Cc1nc(Nc2ccccc2Cl)sc1C(=O)Nc1ccccc1,0,0.6299811,1361 -41155,COC(=O)C1=C(C(=O)OC)C(c2cc(Br)ccc2O)c2sc(=O)[nH]c2S1,0,0.5415008,2461 -41157,CCCCOc1ccc(C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)cc1,0,0.33740497,8024 -41166,Cc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1,0,0.615567,1505 -41182,COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC)c3n2)c1[N+](=O)[O-],0,0.8668287,115 -41193,CCc1nnc(NC(=O)/C=C/c2ccc(C)o2)s1,0,0.60360235,1652 -41204,CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1,0,0.64540595,1201 -41221,COc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.11584921,22133 -41226,CC1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1,1,0.41821316,5203 -41237,COc1cc(OC)c(C(=O)Nc2ccccc2-c2ccccc2)cc1OC,0,0.69235593,807 -41263,COC(=O)c1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1C,0,0.3380266,7999 -41268,O=C(NC(=S)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.46826115,3927 -41270,Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)ccc1Cl,0,0.32310086,8687 -41285,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccco1,0,0.47140232,3847 -41295,CCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0,0.2521081,12753 -41321,S=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1,0,0.23637901,13818 -41344,CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.2946969,10191 -41345,COc1ccc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2c1,0,0.6313913,1350 -41358,Fc1cc(Br)ccc1NC(=S)Nc1ccccc1,0,0.39963055,5766 -41385,O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1,0,0.51094717,2977 -41394,COc1cc(NC(=S)NCc2ccco2)cc(OC)c1OC,0,0.44509038,4460 -41442,Cc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.36478463,6991 -41443,CC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.34081736,7892 -41471,O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.20636773,15886 -41489,O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.7720547,375 -41525,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1sc2nc3c(C)cccc3cc2c1N,0,0.63222224,1342 -41536,COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc(OC)c1OC,0,0.6709829,959 -41543,O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccc(Cl)cc21,0,0.3886629,6150 -41563,CC(C)c1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.31848702,8911 -41573,Clc1ccc(-c2nc3ccncc3[nH]2)cc1,0,0.5081594,3035 -41587,Cc1ccc(NC(=O)CCC(=O)NNC(=O)/C=C/C(=O)O)c(C)c1,0,0.2595863,12234 -41588,CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.25206876,12756 -41612,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.2341496,13957 -41613,N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCC2,1,0.54657984,2373 -41614,O=C(NCc1cccnc1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.20446384,16031 -41620,Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1,0,0.15997991,19277 -41646,Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1,0,0.5056894,3084 -41650,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2ccccn2)cc1,0,0.32167184,8752 -41659,COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,0,0.6080867,1592 -41682,NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1,0,0.3983583,5816 -41686,Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(F)cc1,0,0.20483182,16000 -41712,COC(=O)CN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.19622912,16635 -41736,Cc1cccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)c1,0,0.13150583,21181 -41740,O=C1CC(c2ccccc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21,0,0.40994105,5478 -41750,Cc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1C,0,0.34092,7886 -41761,O=Cc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12,0,0.51310945,2943 -41769,O=C(N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.50162446,3168 -41775,COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC,0,0.540954,2469 -41779,CCOP(=O)(OCC)C(NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl,0,0.3280462,8454 -41797,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C,0,0.35195252,7460 -41803,Cc1ccc(N/N=C(/Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1,0,0.613055,1528 -41853,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)COc2ccccc2)cc1,0,0.26391074,11963 -41857,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(C)cc2)C1=O,0,0.5907062,1809 -41864,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3o2)cc1,0,0.51326907,2936 -41867,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1,0,0.2851638,10704 -41877,O=c1oc2ccccc2c(NCc2ccccc2F)c1[N+](=O)[O-],0,0.5146268,2917 -41879,C/C(=N\NC(=O)CSc1nnc(C)s1)c1ccc(Cl)cc1,0,0.26712298,11750 -41890,CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1,0,0.5460029,2380 -41948,CCCCOc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.34702066,7640 -41950,Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,0,0.4073364,5552 -41954,CC(C)OC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12,0,0.5800755,1938 -41962,CC(C)N1C(=O)N(c2ccccc2)C(C)(O)CC1(C)C,0,0.19114667,17021 -41971,Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,0,0.49128097,3380 -41978,CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.7534258,437 -41979,O=C(COc1ccc(Cl)cc1Cl)NN=C1c2ccccc2-c2ccccc21,0,0.7410208,496 -41980,CCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.25550202,12499 -41981,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccs1,0,0.47413698,3788 -41992,CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.30996305,9354 -42008,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1,0,0.6677678,982 -42017,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.4370795,4653 -42046,NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.7125827,668 -42058,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(C)cc3)CCCC2=O)cc1,0,0.2861886,10643 -42100,Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-],0,0.70884347,697 -42118,O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1ccc([N+](=O)[O-])cc1,0,0.47492737,3762 -42141,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccccc2)cs1,0,0.571949,2043 -42157,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccco1,0,0.41223115,5413 -42166,COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1,0,0.7320567,552 -42167,COc1ccc(/C=N/NC(=O)Nc2cccc3nsnc23)cc1,0,0.65670305,1088 -42173,CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O,0,0.23192494,14111 -42231,COc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.3481844,7593 -42258,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.44816652,4376 -42270,CCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-],0,0.19315597,16861 -42284,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,0,0.33991075,7930 -42293,O=C(c1cc(Cl)ccc1[N+](=O)[O-])n1cnc2ccccc21,0,0.51844716,2858 -42324,COc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C,0,0.3376228,8017 -42333,C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1nccs1,0,0.71993625,614 -42334,COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC,0,0.8676388,114 -42335,N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1ccccc1,0,0.7729783,370 -42356,CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O,0,0.74696755,471 -42418,O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1,0,0.42334437,5047 -42422,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)cc(C)c3C)cc2)cc1,0,0.517031,2883 -42431,COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O,0,0.4996975,3203 -42438,Cn1c(-c2ccccc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.30164117,9800 -42467,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)ncn1,0,0.47704905,3718 -42473,CC(C)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.19635798,16628 -42485,CC(C)C[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.15750083,19433 -42495,CNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O,0,0.5948564,1753 -42502,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.19269487,16895 -42518,Cc1nn2c(COc3ccc(NC(=O)c4ccccc4)cc3)nnc2c2ccccc12,0,0.37861228,6502 -42521,COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-],0,0.25522777,12513 -42541,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1,0,0.29784226,10015 -42542,O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccccc1Cl,0,0.2996041,9920 -42548,O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccc(Cl)cc1,0,0.37344205,6665 -42564,O=C(O)CCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.14782816,20113 -42575,O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(N2CCOCC2)c2nonc12,0,0.5349801,2586 -42584,CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)s1,0,0.85644764,136 -42585,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1,0,0.502932,3144 -42614,O=[N+]([O-])c1cccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)c1,0,0.15575922,19558 -42630,CCCn1c(/C=C/c2ccco2)nc2ccccc21,0,0.8494938,147 -42638,COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(CO)=CC[C@H]12,0,0.19384113,16812 -42639,COc1ccc(CCNC(=O)C(C(=O)c2ccccc2)n2ccccc2=O)cc1OC,0,0.24713165,13071 -42663,CCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.2206474,14887 -42675,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.6058587,1614 -42690,CCOc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.38759518,6193 -42692,N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1,1,0.7599946,421 -42696,Cc1c(C(=O)Nc2cccc(Cl)c2)cn2c(nc3ccccc32)c1C#N,0,0.74019396,503 -42707,Cc1cc(Cl)ccc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.35177132,7469 -42722,COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1OC,0,0.8679421,112 -42726,O=c1c(Cl)c(Cl)cnn1-c1ccccc1,1,0.36157793,7107 -42727,c1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.20919214,15694 -42731,Cc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1,0,0.42321533,5053 -42740,Oc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1,0,0.49091545,3388 -42750,COc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,0,0.4248531,5000 -42752,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3)nc12,0,0.47939813,3665 -42756,COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC,0,0.638267,1279 -42766,CC(=O)Nc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.20027111,16333 -42783,Cc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1,0,0.38817364,6169 -42787,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1,0,0.55468386,2257 -42811,N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,0,0.60295683,1662 -42839,COc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.38820753,6168 -42848,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1,0,0.47883308,3679 -42875,Cc1cccc(N=C2NC(=O)/C(=C/C=C/c3ccco3)S2)c1C,0,0.79507494,284 -42881,COc1cccc2[nH]c3c(Cl)ncnc3c12,0,0.50857,3025 -42884,COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1,0,0.25004226,12873 -42904,CC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.30081612,9847 -42909,O=C(COc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1)NCc1ccco1,0,0.2501698,12866 -42927,C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccco1,0,0.34594578,7681 -42938,Cc1nn2c(Nc3ccccc3)c3c(nc2c1-c1ccccc1)CCC3,0,0.7282669,570 -42940,CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC)cc2)sc2c1CCCCC2,0,0.41335237,5363 -42944,N=C1/C(=C/c2cccn2Cc2ccc(Cl)cc2)C(=O)N=C2SC=CN12,0,0.5946584,1755 -42946,N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1,0,0.63006335,1358 -42953,CCOP(=O)(OCC)C(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,0,0.3020224,9783 -42958,Cn1c(CC(=O)Nc2ccccc2)c(Sc2ccccc2)c2ccccc21,0,0.39743373,5844 -42977,CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.5065293,3065 -43001,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O,0,0.41318592,5370 -43005,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1C,0,0.760059,420 -43008,O=C(c1cccs1)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1,0,0.46803102,3932 -43018,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccccc5)cnc4c3cc2CO1,0,0.36724213,6892 -43033,COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc(OC)c1OC,0,0.6050525,1626 -43037,COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC,0,0.57278764,2027 -43040,O=c1c2ccccc2c(C=NCc2ccccn2)c(O)n1-c1ccccc1,0,0.4587786,4111 -43041,COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,0,0.33815733,7993 -43047,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1,0,0.6921098,809 -43050,CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.5602967,2196 -43055,O=C(Nc1cccc(O)c1)C(=O)Nc1ccccn1,0,0.2007558,16297 -43082,CCCCN1CNC(=S)N(CCc2ccccc2)C1,0,0.22710295,14438 -43093,CC(C)CN1CN(Cc2ccccc2)CNC1=S,0,0.23834614,13676 -43096,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.29067084,10392 -43127,CC(C)OC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.42076156,5136 -43157,N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N,0,0.8846498,83 -43165,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,0,0.48659647,3479 -43190,CCOCCCN1CN(Cc2ccccc2)CNC1=S,0,0.2360852,13841 -43201,Nc1nc(SCC(=O)Nc2ccccc2)nc2nc3c(cc12)CCCC3,0,0.53038013,2666 -43203,COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1,0,0.4736381,3793 -43220,CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1cccc(C)c1,0,0.30381966,9669 -43224,Cc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C,0,0.20622668,15896 -43226,Cn1c(O)c(/C=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.16354938,18997 -43251,CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1,0,0.1680038,18680 -43263,COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1,0,0.41737884,5226 -43272,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3cc(C)cc1c32,1,0.5907425,1808 -43293,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O,0,0.5768256,1969 -43308,Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O,0,0.14348505,20421 -43316,Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O,0,0.24441272,13246 -43317,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O,0,0.28085405,10953 -43324,CN(C)/C=N/c1cc(=O)n(C)c(=O)n1Cc1ccccc1,0,0.24591024,13146 -43328,O=C(O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.099771895,22914 -43389,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.46464932,4000 -43393,Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-],0,0.50426453,3115 -43396,Cc1ccccc1OCC(=O)N/N=C/c1ccncc1,0,0.43958232,4586 -43401,O=C(/C=C/c1cccc(Cl)c1)NCc1ccncc1,0,0.2676504,11711 -43406,Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc2ccccc12,0,0.5682708,2103 -43419,COc1cc(SC)ccc1C(=O)NCCOc1ccc(C)c(C)c1,0,0.38723928,6205 -43447,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)c(O)c1,0,0.48303366,3563 -43448,CC(C)CCNC1=CC(=O)CC(c2ccccc2)C1,1,0.3588307,7209 -43449,O=C(/C=C/c1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.3342327,8172 -43455,FC(F)(F)c1ccc(Cl)c(NC(=S)NC2CC2)c1,0,0.29369298,10258 -43460,Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1,0,0.5032374,3138 -43461,Fc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.3351082,8128 -43474,Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1,0,0.45671168,4159 -43485,CC(NC(=O)C(=O)NCCC1=CCCCC1)c1ccccc1,0,0.25341505,12653 -43491,CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1,0,0.25724718,12409 -43494,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.23553804,13871 -43499,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccco1,0,0.38857433,6153 -43517,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,0,0.5430458,2435 -43529,C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.31476316,9086 -43542,O=S(=O)(NC1CCCCC1Oc1ccccc1)c1ccc(Cl)cc1,0,0.23536289,13880 -43544,Cc1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1,0,0.14235817,20489 -43545,CCCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.16950656,18568 -43550,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)C(c1ccccc1)c1ccccc1,0,0.2547322,12546 -43559,COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1OC,0,0.14607906,20241 -43576,O=C(CN1CCCCCC1)N/N=C/c1cccc(Cl)c1,0,0.30002353,9889 -43596,O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21,0,0.6064258,1610 -43642,Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)cc1,0,0.47457722,3777 -43683,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccccc1,0,0.45070213,4314 -43713,Cc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1,0,0.2907691,10389 -43715,O=C(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)c1ccc(Cl)cc1,0,0.7184943,626 -43717,N#CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1,0,0.33278656,8240 -43739,COc1ccccc1C(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.2533659,12658 -43742,O=C(Nc1ccccc1)c1ccccc1OCc1cccc([N+](=O)[O-])c1,0,0.43084556,4824 -43754,Cc1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c(C)c1,0,0.7846655,319 -43756,Cc1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1,0,0.6185444,1477 -43758,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1,0,0.54868406,2340 -43766,CCN(CC)CCN(C)C1CCC(c2ccccc2)CC1,0,0.35716376,7262 -43773,Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1,0,0.59246343,1787 -43783,COc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1,0,0.4276645,4917 -43813,O=[N+]([O-])c1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.44195592,4531 -43815,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.1542833,19670 -43830,Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1,0,0.6439044,1216 -43840,CCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.2502774,12860 -43869,Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.4319736,4790 -43870,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccc(Cl)cc3)c2)CC1,0,0.43078008,4826 -43879,O=S(=O)(/N=C(\c1ccc(Cl)cc1)N1CCOCC1)c1ccccc1,0,0.14415811,20372 -43880,O=C(O)CCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.12823796,21407 -43895,COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.37991032,6459 -43900,Cc1ccc(C2OCC3(CO2)COC(c2ccc(C)cc2)OC3)cc1,0,0.21690877,15128 -43924,CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccco1,0,0.4773438,3713 -43933,CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccc(NC(C)=O)cc3)n2)cc1,0,0.6215457,1454 -43936,O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C12,0,0.8815694,88 -43992,Cc1ccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1,0,0.8687693,111 -44012,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.25331295,12667 -44023,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.40337715,5662 -44032,COc1ccc(C/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.36284602,7066 -44039,CCCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.37925354,6485 -44042,Cc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1[N+](=O)[O-],0,0.24267478,13372 -44067,Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1,0,0.2570315,12414 -44073,Cc1nc2ccccc2n1CC(=O)N/N=C/c1cccs1,0,0.567234,2120 -44098,CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.4215868,5111 -44099,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.44714984,4398 -44100,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,0,0.4794947,3661 -44104,CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.26171458,12103 -44145,CCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.5512972,2310 -44160,O=CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.3764149,6568 -44161,O=C1NC(=Nc2ccccc2)SC1Cc1cccc(Cl)c1Cl,0,0.5970024,1721 -44165,C=C(C)CN1CCN(S(=O)(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2C)CC1,0,0.2219729,14790 -44177,Cc1ccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)cc1,0,0.5313622,2643 -44187,Cc1cc(N/N=C/c2cccc(Br)c2)nc2ccccc12,0,0.71157587,673 -44196,CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1,0,0.16916546,18597 -44219,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C,0,0.14755303,20136 -44258,CCCc1ccc(Oc2cc(Cl)nc(N)n2)cc1,0,0.37014148,6783 -44270,COc1ccc(OCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1,0,0.15794058,19396 -44273,O=[N+]([O-])c1cn(Cc2ccccc2)cn1,0,0.38639122,6244 -44307,O=C(COc1ccccc1)NNC(=O)c1cccs1,0,0.19018622,17089 -44316,COc1ccc(C(=O)N2C(=S)NC(=O)/C2=C\c2ccc(C)cc2)cc1,0,0.62236655,1442 -44343,Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.7132981,661 -44351,CN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N,0,0.3098738,9359 -44367,O=C(NNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.2671913,11744 -44368,COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3O)sc1CC2,0,0.857864,131 -44380,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccccc1,0,0.5096669,3001 -44392,COc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC,0,0.6117645,1546 -44393,CCOC(=O)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.35672918,7279 -44397,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1,0,0.075947635,23697 -44401,CCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O,0,0.3865915,6237 -44417,Cc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1,0,0.45586425,4184 -44463,COc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1,0,0.88036585,89 -44485,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NC12CN3CN(CN(C3)C1)C2,0,0.5956046,1743 -44533,Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)S(C)(=O)=O)cc1,0,0.5677703,2111 -44556,Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.6112244,1555 -44607,Cc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1,0,0.5445961,2401 -44619,O=C(O)c1c2c(nc3ccccc13)CCCCC2,0,0.20710383,15836 -44623,COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)ccc1-n1cnnn1,0,0.2447373,13228 -44629,Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1,0,0.11749921,22050 -44636,CCCN(CCC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,0,0.28536502,10687 -44640,COC(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.3804267,6442 -44678,COC(=O)CCCCCCCCCCN1CCCCC1,0,0.2156039,15220 -44710,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccccn2)cc1,0,0.5080742,3037 -44722,N/C(=N\OC(=O)c1cccs1)c1ccccc1,0,0.266491,11789 -44725,Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1,0,0.7204677,613 -44726,COc1ccccc1OCCNS(=O)(=O)c1ccc2oc3ccccc3c2c1,0,0.32372344,8661 -44729,Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)c(C)c1,0,0.6179863,1483 -44752,Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2ccccc2)cc1Cl,0,0.29291427,10290 -44753,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccccc1Cl)C1CCCCC1,0,0.26699728,11756 -44763,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccc(Cl)cc1,0,0.49467257,3296 -44768,Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C,0,0.6147346,1513 -44770,CCOCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.50372463,3128 -44778,Nc1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.17773223,18009 -44780,Cc1cc(/C=N/O)c(C)n1-c1ccccc1,0,0.41080177,5449 -44791,O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(Cl)c1,0,0.57439977,2010 -44801,Cc1cc(N)ccc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.6267765,1398 -44814,Cc1cc(C)nc(/N=C(\N)Nc2cccc([N+](=O)[O-])c2)n1,0,0.42493802,4997 -44835,CCCOC(=O)c1ccc(S(N)(=O)=O)o1,0,0.12561665,21571 -44839,COc1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.29953817,9923 -44856,CCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC,0,0.2641469,11944 -44877,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)no1,0,0.43789008,4627 -44881,CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.35431555,7366 -44888,C=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.27641976,11217 -44895,CCCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.6329103,1329 -44898,Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.6262434,1403 -44906,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.20550047,15956 -44908,CN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,1,0.43036532,4837 -44918,Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1,1,0.42080855,5134 -44951,COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1OC,0,0.63284457,1330 -44958,Nc1cccc(-n2nnnc2CN2CCOCC2)c1,0,0.17139685,18434 -44961,C=CCOc1cccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.66246897,1033 -45061,COc1ccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)cc1,0,0.13224372,21123 -45094,CC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1,0,0.6157742,1504 -45104,O=[N+]([O-])c1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.67441523,936 -45113,O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1,0,0.2015946,16234 -45127,CCOC(=O)C1=C(O)/C(=C\c2sccc2C)N=C1C,0,0.485294,3512 -45128,Cn1cc(C(=O)N/N=C/C=C/c2ccccc2)ccc1=O,0,0.5535163,2277 -45133,COc1ccc(C(=O)NC(Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1,0,0.303678,9681 -45135,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=S,0,0.19984522,16362 -45148,Fc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.4802288,3645 -45164,CCN(N=Nc1nonc1N)c1nonc1N,0,0.29746985,10035 -45186,Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1,0,0.30767938,9464 -45194,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1,0,0.3146264,9091 -45200,Cc1ccc(CNC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.2510817,12808 -45240,Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)n[nH]1,0,0.29008856,10423 -45277,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)cc1,0,0.21239753,15441 -45307,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.071946785,23791 -45314,CCn1c(C(C)NC(=O)c2ccc(C)cc2)n[nH]c1=S,0,0.17271647,18333 -45322,CNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.553571,2276 -45326,COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccccc1,0,0.22338255,14692 -45331,CCC(=O)Nc1ccc(-c2csc(C)n2)cc1,0,0.24181141,13432 -45363,Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1,0,0.18183124,17706 -45376,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccccc1,0,0.40985495,5480 -45387,O=C(NCCO)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.14713943,20165 -45412,COc1ccc(C2=C(Nc3ccc(C)cc3)c3ccccc3C2=O)cc1,0,0.8912399,72 -45424,CCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-],0,0.4262332,4957 -45428,Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[nH]c2c1,0,0.8600122,125 -45452,COc1ccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c1,0,0.23018071,14235 -45464,CC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.33872437,7970 -45469,CCOCCCNC(=S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.1863495,17379 -45470,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(OC)c3)CC2)cc1,0,0.22807293,14372 -45488,COc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.5131657,2941 -45505,COc1ccccc1/C=C/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.57648426,1975 -45523,CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.20241447,16172 -45545,CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccccc2)C1,0,0.4470328,4400 -45573,CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.74865866,459 -45580,C=CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1,0,0.5316568,2636 -45581,CCOC(=O)CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccc(OC)cc1,0,0.36752272,6876 -45587,O=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1,0,0.65327185,1133 -45601,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.32350174,8671 -45623,COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.27259976,11431 -45626,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1,0,0.40558314,5591 -45636,Cc1ccccc1OCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.16160452,19169 -45638,CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(OCC)cc2)cc1,0,0.8327263,186 -45644,Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1,0,0.2970961,10054 -45653,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1,0,0.14543553,20288 -45654,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.25187743,12769 -45674,c1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.56046844,2192 -45692,COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C,0,0.3382322,7989 -45702,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1,1,0.1994883,16395 -45716,COc1ccc(CNC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.24080949,13515 -45725,Cc1nn(CCCC(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-],0,0.41678545,5246 -45726,COc1ccc(CCNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1OC,0,0.18332012,17584 -45730,Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21,0,0.34827998,7589 -45732,CCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.09124653,23219 -45737,O=c1c2sccc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(F)cc1,0,0.38485143,6294 -45755,CC1CCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.36166647,7103 -45757,CC(C)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.27572855,11255 -45776,COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.41393623,5337 -45797,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccccc1,0,0.5212912,2812 -45798,CC12CCC(C(=O)N(c3ccccc3Cl)C1=O)C2(C)C,0,0.17192179,18394 -45801,CCCCOc1ccc(C2=NNC(=O)CC2)cc1,0,0.3013882,9818 -45817,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NC(C)C)n2n1,0,0.24441095,13247 -45841,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(C)c(C)c2)c1,0,0.479342,3666 -45844,O=C1O/C(=C\c2ccccc2)c2ccccc21,0,0.7283461,568 -45849,O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.25499445,12534 -45856,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1,1,0.73516786,531 -45870,CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.24030645,13544 -45872,CCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.24746284,13055 -45878,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.26163203,12112 -45893,CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1,0,0.51079106,2980 -45897,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1OC2,0,0.6407491,1253 -45926,COc1ccc(CNc2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccccc23)cc1,0,0.4065954,5567 -45938,O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1,0,0.47809777,3696 -45942,COc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12,1,0.470371,3865 -45955,O=[N+]([O-])c1ccccc1Oc1ccccc1Cl,0,0.4171988,5236 -45969,Cc1ccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.3318302,8284 -45976,COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.17345867,18284 -45982,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(F)cc1,1,0.7759776,350 -45986,O=C(Cn1cnc2ccccc21)N/N=C/c1ccco1,0,0.3701016,6784 -45999,CN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.20219496,16188 -46009,CC(C)(C)OC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.362131,7087 -46012,COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1OC,0,0.49403885,3316 -46030,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(Cl)cccc1Cl,0,0.26512146,11876 -46045,CC1CCCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1,0,0.19987081,16359 -46049,CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1,0,0.8631789,120 -46055,Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2)o1,0,0.6326906,1332 -46061,Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)cc([N+](=O)[O-])c2)cc1,0,0.30527675,9594 -46065,CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccccc1,0,0.43427983,4727 -46074,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1cccc([N+](=O)[O-])c1,0,0.5846564,1874 -46077,Cc1cc(C)n2nc(CC(=O)NCc3ccc(F)cc3)nc2n1,0,0.26968735,11593 -46085,CC(C)c1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-],0,0.33364654,8199 -46102,Cn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.5659649,2132 -46105,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3ccccc23)cc1OCC,0,0.13584346,20912 -46147,C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1,0,0.48882338,3426 -46182,COC(=O)c1cn(NC(=O)Cc2cccc(OC)c2)c(=O)c2ccccc12,0,0.3079074,9446 -46191,COC(=O)C1=C(O)/C(=C\c2sccc2C)N=C1C,0,0.48128715,3616 -46202,COc1ccccc1/C=C/C=C1/N=C(/C=C/c2ccc(Cl)cc2)OC1=O,0,0.82718796,198 -46238,CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCNC(C)=O)cc1,0,0.09495653,23107 -46252,FC(F)(F)c1cc(-c2ccccc2)nc(NCc2cccs2)n1,0,0.5348609,2589 -46260,CCc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1,0,0.70819247,700 -46267,CCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.26630226,11799 -46269,COC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12,0,0.5887852,1828 -46273,O=C1/C(=C/c2ccc(F)cc2)CCC1C1CCCC1,0,0.3361121,8078 -46283,CCOc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1,0,0.4420475,4527 -46285,C=CCc1cccc2ccc(=O)oc12,0,0.37952054,6475 -46299,COc1ccc(N2C(=O)CSC2c2cccc(OC)c2OC)cc1,0,0.46716994,3941 -46311,COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1,0,0.6307308,1356 -46336,COC(=O)C(O)(c1ccc(N(C)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.20212054,16192 -46342,CC(C)OC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1,0,0.29816705,9992 -46360,Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)nn1C,0,0.27956086,11010 -46386,COc1cc(OC)cc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c1,0,0.4839114,3546 -46415,S=C1NC2(CCCCC2)N=C1c1ccccc1,0,0.18098249,17776 -46421,CCCN1CN(CCc2ccccc2)CNC1=S,0,0.21527381,15248 -46430,CCOC(=O)c1cnn(CCOC(=O)c2ccccc2)c1NC(=O)c1ccccc1,0,0.13638112,20876 -46440,CCOC1OC(=O)C(Cl)=C1Nc1ccccc1C,0,0.3664388,6911 -46441,CCOC1OC(=O)C(Cl)=C1Nc1ccc(C)cc1C,0,0.4365298,4672 -46443,CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccc(OC)c(OC)c1,0,0.48197174,3595 -46464,CCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C,0,0.39791456,5829 -46466,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,1,0.68711793,844 -46490,Cc1ccccc1NCC(=O)N/N=C\C=C\c1cccc([N+](=O)[O-])c1,0,0.5956493,1742 -46514,COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC,0,0.72809815,571 -46517,O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NCC1CCCO1,0,0.23816074,13694 -46524,Cc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1,0,0.72261703,598 -46531,Cc1ccc(C(=O)Oc2cccnc2)cc1[N+](=O)[O-],0,0.34985682,7530 -46532,CC(C)N(C(=O)C[n+]1ccc(/C=N/O)cc1)C(C)C,0,0.28337565,10802 -46535,O=C(Cc1c[nH]c2ccccc12)N/N=C/c1ccc(F)cc1,0,0.45860383,4114 -46548,COP(=O)(OC)C(Nc1ccccn1)c1ccccc1,0,0.42612976,4959 -46558,O=c1c(Cl)c(NCc2ccc(F)cc2Cl)cnn1C12CC3CC(CC(C3)C1)C2,0,0.42042783,5146 -46562,CC(C)/C=N\NC(=O)CCCCC(=O)N/N=C/C(C)C,0,0.4571749,4152 -46570,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1,0,0.20691662,15845 -46584,O=C(N/N=C/c1cccs1)[C@H]1C[C@@H]1c1ccccc1,0,0.42029962,5150 -46599,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.44347855,4495 -46601,CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.7122175,671 -46620,O=C(Cc1ccccc1)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.28612563,10647 -46627,CCC/C=N/NC(=O)CCCCC(=O)N/N=C/CCC,0,0.50622904,3072 -46634,CCCn1c(C)cc(C)c(C#N)c1=O,0,0.45337975,4241 -46647,COc1ccc(CC2(C)OC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1,0,0.40222484,5693 -46656,CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)OC1=O,0,0.18566373,17418 -46661,CCOC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1,0,0.14529622,20299 -46679,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1OC,0,0.4580355,4128 -46681,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccs1,0,0.26177427,12099 -46682,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1,0,0.24296254,13355 -46690,COC(=O)c1ccc(NC(C)C(=O)OC)c([N+](=O)[O-])c1,0,0.25014448,12867 -46722,CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1,0,0.5994408,1698 -46736,CCN(CC)CCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.3049357,9611 -46738,O=C(NCc1cccnc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12,0,0.49462953,3298 -46773,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)n1,0,0.3966907,5866 -46775,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccco2)CC1,0,0.31007537,9342 -46815,CCOC(=O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C)cc1,0,0.30191073,9788 -46823,CCc1ccc(Sc2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.47023076,3869 -46831,Cc1ccc(C)c(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)c1,0,0.73207283,551 -46835,CCOC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccc(C)o1,0,0.25876,12300 -46839,CCOC(=O)CNc1ccc(C(=O)OCC)cc1[N+](=O)[O-],0,0.2098432,15632 -46842,O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.1632957,19017 -46866,COc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.3401841,7919 -46880,CCc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1,0,0.2604803,12179 -46885,Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)c1,0,0.20022264,16335 -46901,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1ccc(OC)cc1OC,0,0.1654974,18852 -46914,CCc1cccc(NC(=S)N/N=C/c2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.61916655,1469 -46939,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)CC2NC(=O)NC2=O)cc1,0,0.243696,13307 -46972,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)cc1,0,0.22267818,14732 -46976,CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc1ccccc1,0,0.39892465,5798 -46996,COC(=O)c1nnn(CC(=O)NC(=O)Nc2c(C)cccc2C)c1C(=O)OC,0,0.15530415,19587 -47002,COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1,0,0.6423532,1233 -47007,CCCCOc1ccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.30264512,9739 -47017,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1Cl,0,0.2535638,12641 -47018,CCc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.24288057,13362 -47022,C=CCOc1ccc(C=Nc2ccc(C)c(Cl)c2)c(O)c1,0,0.64342904,1218 -47031,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC,0,0.27041113,11553 -47035,COc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1OC,0,0.07762488,23651 -47057,Cc1nc([N+](=O)[O-])nn1C12CC3CC(CC(Cl)(C3)C1)C2,0,0.24178559,13434 -47060,Cc1ccc(-c2c(C(=O)NCc3ccccc3)oc(=O)c3ccccc23)cc1,0,0.5227749,2792 -47061,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0,0.4725451,3826 -47082,COc1cccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)c1,0,0.17893909,17922 -47088,COc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1,0,0.7258463,585 -47111,COc1c(/C=N/NC(N)=S)c(C)nn1-c1ccccc1,0,0.5837345,1887 -47121,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.07994849,23582 -47137,CCN(CC)C(=O)c1c(Cl)nc(C)c([N+](=O)[O-])c1C,0,0.2854517,10680 -47147,O=C(NCc1cccnc1)c1cc(Sc2ccccc2Cl)nc2ccccc12,0,0.50697935,3062 -47148,CCOCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12,0,0.42963633,4859 -47190,O=C1NC(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccccc1,0,0.45462936,4210 -47221,NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,0,0.26263738,12038 -47230,CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1,0,0.5481335,2353 -47234,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.53337336,2611 -47267,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1,0,0.51533324,2910 -47275,Cc1cccc2c(N=NC(=O)C(C)n3cnc4ccccc4c3=O)c(O)[nH]c12,0,0.44629747,4425 -47303,COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1,0,0.6090107,1581 -47305,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCc4ccccc4C3)c(C)c2c1,0,0.3799458,6458 -47306,COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c2ccc(C)cc2)cc1,0,0.31264842,9204 -47328,O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.7043796,723 -47358,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cccc(C(F)(F)F)c1,0,0.71273553,667 -47423,CC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.57694584,1967 -47425,COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1,0,0.6150815,1508 -47426,COc1cc(C=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.5230099,2787 -47435,Cc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.4562184,4177 -47451,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.21129283,15533 -47514,CCn1cc([N+](=O)[O-])nc1C,0,0.34659973,7656 -47553,CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.27506244,11297 -47558,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1,0,0.12109547,21858 -47561,COC(=O)/C=C1/SC(=NC(=O)c2ccc(Cl)cc2)NC1=O,0,0.42138788,5115 -47564,Cc1cc(C)nc(SCc2cn3cc(Cl)ccc3n2)n1,0,0.34794265,7603 -47566,COc1ccc(/C=C2/SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1,0,0.83829933,169 -47576,CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2,0,0.5083538,3029 -47611,Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1,1,0.8570998,133 -47624,COC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1,0,0.3680601,6861 -47638,COC(=O)CCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O,0,0.36244693,7080 -47644,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O,0,0.2532902,12670 -47672,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1,0,0.17225419,18377 -47691,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NCc1ccco1,0,0.5046282,3108 -47695,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC,0,0.2599882,12212 -47706,COC(=O)C1=C(C(=O)OC)C(c2ccccc2O)c2sc(=O)[nH]c2S1,0,0.545705,2385 -47727,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21,0,0.32130104,8773 -47744,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1,0,0.43779466,4631 -47751,Clc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1,0,0.561545,2174 -47753,CN(C)C(=O)c1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1,0,0.4359338,4687 -47758,COC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O,0,0.8209312,209 -47774,COC(=O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.7376751,518 -47775,COC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1,0,0.6513578,1147 -47777,C/C(=N\NC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1,0,0.30697584,9505 -47780,CC(C)N1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.57168865,2050 -47785,COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.3987367,5806 -47823,CCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1,0,0.45165193,4296 -47836,Cc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1,0,0.6496868,1161 -47863,O=c1c2ccccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCO,0,0.6002988,1690 -47871,O=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.13026543,21271 -47876,O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl,0,0.3400059,7924 -47888,O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)ccc1Oc1ccc(Cl)cc1,0,0.46845338,3916 -47894,Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.5476956,2359 -47898,Cc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.5251903,2744 -47906,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1Br,0,0.25028944,12857 -47909,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1,0,0.25133982,12793 -47914,Cc1cccc(C(=O)Nc2scc(CC(C)C)c2C(=O)O)c1,0,0.24488556,13219 -47941,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.44691885,4405 -47992,N#C/C(C(=O)NCc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21,0,0.6443948,1209 -48016,CC(C)CCOc1ccc(C2=NNC(=O)CC2)cc1,0,0.28879565,10507 -48018,O=C(CCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.13182352,21152 -48033,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccc(F)cc1)C(F)(F)F,0,0.23659056,13801 -48034,O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1,0,0.3590319,7202 -48037,CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1,0,0.20298189,16124 -48050,Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccccc1,0,0.6928398,801 -48057,CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CC(C)(C)CC1=O,0,0.18297726,17609 -48068,Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1,0,0.7157352,643 -48072,O=C(COc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.25037873,12850 -48081,Cc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,1,0.7846585,320 -48085,O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.23341401,13996 -48090,COc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.256092,12463 -48102,Cc1cc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C,0,0.53827363,2527 -48103,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1OC,0,0.1454179,20290 -48123,N#Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2,0,0.43849584,4607 -48124,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1,0,0.51369095,2924 -48126,COc1ccc(OC)c(C=Nc2ccccc2-c2nc3ccccc3[nH]2)c1,0,0.7349217,533 -48151,O=C(O)CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O,0,0.09345147,23155 -48152,O=C(O)CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O,0,0.09345147,23156 -48170,Cc1cccc(C)c1NC(=S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.3994793,5771 -48212,O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl,0,0.39865625,5807 -48216,Cc1ccc(CN2CCN(CC(=O)N=Nc3c(O)[nH]c4ccccc34)CC2)cc1,0,0.4234471,5042 -48238,O=[N+]([O-])c1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.15145151,19874 -48275,Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1C,0,0.57112396,2061 -48284,CC(C)OC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.13152093,21179 -48290,COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC,0,0.48720676,3464 -48316,O=C(O)C12CC3CC(C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2,0,0.24527325,13177 -48326,CCCCCCCN(C(=O)CCl)c1ccccc1C,1,0.9209431,36 -48334,COc1ccc(-c2csc(-c3cc4ccccc4oc3=N)n2)cc1,0,0.81018245,233 -48344,Cc1ccc2nc(Cl)c(/C=N/NC(=O)c3ccccc3O)cc2c1,0,0.8321902,188 -48348,Cc1ccc(C2C(C(N)=S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.40367344,5651 -48430,CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cccs1,0,0.29377368,10253 -48432,O=C(c1cccs1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,0,0.18957837,17139 -48441,CC(C)Cn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.40251124,5683 -48445,Cc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1,0,0.45455456,4214 -48499,CC1(NC(=S)NCCO)CCS(=O)(=O)C1,0,0.3630873,7057 -48506,Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2563612,12443 -48541,CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.42065838,5140 -48560,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.47822785,3693 -48578,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12,0,0.44732058,4396 -48580,Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)cc1,0,0.7917819,298 -48590,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)cc1,0,0.38265523,6378 -48595,Cc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.4898512,3408 -48632,COc1ccccc1C1C(C#N)=C(N)Oc2c1c(-c1ccccc1)nn2-c1ccccc1,0,0.755129,431 -48663,CCC(C)n1c(O)c(C=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=S,0,0.21045142,15592 -48671,CCCn1nnnc1NC(=O)c1cc(Cl)ccc1Cl,0,0.32589144,8554 -48685,Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.50747633,3051 -48712,Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c(C)c1,0,0.64260656,1230 -48713,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.5719952,2041 -48718,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.24182646,13430 -48724,CC1=CN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1,0,0.55715245,2231 -48731,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)c1,0,0.20476605,16006 -48754,COc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O,0,0.5003046,3192 -48772,Cc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1,0,0.25309703,12686 -48773,Cc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1,0,0.24809822,13010 -48774,COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC,0,0.3195748,8852 -48778,CN(C)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.3923832,6025 -48784,Brc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.31549373,9050 -48794,O=C(N/N=C/c1ccc(Br)s1)c1ccccn1,0,0.59052736,1811 -48812,Cn1c(=O)nc2n(Cc3ccccc3)c3ccccc3cc-2c1=O,0,0.5995668,1697 -48814,CC(/C=N/NC(=O)Cn1nccc1C)=C\c1ccc(C(C)C)cc1,0,0.55705863,2232 -48816,CC(C)c1cc(C(=O)N/N=C/c2cccnc2)n[nH]1,0,0.23388559,13976 -48828,CCOP(=O)(OCC)C(NC(=O)Nc1ccccc1)C(N)=O,0,0.2925272,10306 -48843,O=c1sc(/C=N/Nc2ccccc2)c(Cl)n1Cc1ccccc1,0,0.51976365,2841 -48847,CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O,0,0.3284702,8436 -48884,Cc1ccsc1/C=N/n1c(-c2ccccn2)n[nH]c1=S,0,0.25225282,12741 -48914,Cc1ccc(/C=N/NC(=O)c2ccoc2C)s1,0,0.5975014,1717 -48919,Cc1cccc(N=C2NC(=O)/C(=C/c3cccs3)S2)c1,0,0.6181531,1480 -48945,C/C(=N\NC(=O)CSc1nnc(C)s1)c1ccc(O)cc1,0,0.33097142,8315 -48950,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Cl)cc1,0,0.33769795,8011 -48951,CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Cl)cc1,0,0.33769795,8012 -48969,CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl,0,0.72569746,587 -48971,COc1cc(/C=N/NC(=O)c2ccoc2C)ccc1O,0,0.50140166,3172 -48980,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.2884912,10524 -48992,Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1,0,0.39597988,5901 -49005,COc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc1,0,0.78222036,330 -49007,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1,0,0.11615762,22109 -49025,COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Cl)cc4)c3c2c1,0,0.8079999,238 -49028,CCCCNc1ccc2nsnc2c1[N+](=O)[O-],0,0.3692845,6820 -49029,COc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccc(OC)c(OC)c1,0,0.7875151,314 -49042,N#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1,0,0.37093338,6757 -49058,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.08814113,23338 -49069,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1,1,0.8462699,152 -49099,CCCc1c(C)nc2ccccc2c1SCCC#N,0,0.30671886,9521 -49102,COc1ccccc1/C=N/NC(=O)C(C)Cn1cnc2ccccc21,0,0.4698211,3879 -49107,CCCC(O)(CCC)C(=O)NN(C(=O)OC)c1ccccc1,0,0.26485023,11896 -49111,C/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.117266156,22059 -49129,O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc(Cl)cc1Cl,0,0.4999628,3197 -49140,COc1cccc(-c2nc(Oc3cccc(C)c3C)c3ccccc3n2)c1O,0,0.60995245,1572 -49151,CCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.17029123,18508 -49196,CC(/C=N/NC(=O)c1cc(C(C)C)[nH]n1)=C\c1ccccc1,0,0.56172633,2172 -49198,CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.26135063,12122 -49220,CCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2c(C)cccn2c1=O,0,0.56666,2127 -49221,COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2c(C)cccn2c1=O,0,0.6163177,1497 -49231,CCn1nnc(NC(c2ccc(F)cc2)P(=O)(OCC(C)C)OCC(C)C)n1,0,0.2714754,11482 -49239,O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1,0,0.6241353,1426 -49240,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1,0,0.3594089,7186 -49244,CC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O,0,0.574443,2008 -49246,O=C(O)/C=C/c1coc2ccccc2c1=O,0,0.15498619,19609 -49268,CC1=C(C#N)C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N1,0,0.32124507,8776 -49269,CC1=C(C#N)C(NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N1,0,0.32430866,8634 -49280,O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2,0,0.23970437,13586 -49309,CN(C)CCNC(=O)/C=N/O,0,0.4823513,3587 -49316,COc1ccc(C(c2ccccc2)c2ccc(C)o2)cc1OC,0,0.54433024,2413 -49317,COc1ccc(C(c2ccc(Cl)cc2)c2ccc(C)o2)cc1OC,0,0.64169294,1246 -49323,COc1cccc(N2C(=O)CC(NNC(=O)c3cccs3)C2=O)c1,0,0.18066308,17797 -49345,CCC(C)[C@H](NC(=O)NCCCn1ccnc1)C(=O)OC,0,0.16981743,18543 -49352,CC1=[N+](C)N(c2ccccc2)C(=O)C1N=Cc1ccccc1Cl,0,0.5003347,3191 -49395,CSc1c(CC(=O)Nc2ccccc2)n(Cc2ccccc2)c2ccccc12,0,0.58145523,1925 -49396,Cn1c(CC(=O)NC(C)(C)CO)c(Sc2ccccc2)c2ccccc21,0,0.26852277,11660 -49401,COc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1,0,0.43944553,4591 -49465,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.118557476,21994 -49477,CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16896722,18609 -49499,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.40740693,5549 -49505,C=CCn1c(=NC(=O)c2ccco2)sc2cc(C(=O)OCC)ccc21,0,0.45799434,4132 -49521,Cc1cccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1,0,0.53788286,2535 -49591,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1,0,0.5953624,1746 -49603,COCCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.20662467,15871 -49611,CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O,0,0.3693514,6816 -49612,COc1cc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)ccc1O,0,0.7962077,281 -49633,CCCCCN(C(=O)NC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.3152391,9062 -49642,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.5378547,2538 -49644,COc1ccccc1N(CC(O)COc1ccccc1C)S(=O)(=O)c1ccccc1,0,0.5132443,2937 -49649,Cc1cccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12,0,0.68762946,835 -49659,COc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,0,0.63172245,1346 -49666,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1,0,0.22430536,14635 -49708,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CC)o3)cc2)CC1,0,0.23689842,13786 -49721,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)cc1,0,0.26506835,11882 -49727,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC,0,0.20731577,15813 -49745,COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc(C)cs4)nn23)cc1,0,0.16607876,18814 -49748,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.27143803,11485 -49752,CCOC(=O)c1c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1C,0,0.4614395,4069 -49782,CN(C)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.17526619,18178 -49792,CC(=O)Nc1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1,0,0.21163255,15507 -49804,COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1,0,0.6490774,1163 -49807,CCOc1ccc(NC(=O)CC(c2ccccc2)c2ccc(F)cc2)cc1,0,0.41526365,5290 -49822,Cc1ccc(S(=O)(=O)/C(=C/Cl)NC(=O)c2ccccc2)cc1,1,0.50405896,3123 -49830,FC(F)(F)c1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.17648889,18103 -49841,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n(N)c1=O,0,0.1846666,17494 -49850,Cc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1,0,0.25906804,12276 -49868,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC,0,0.56832546,2101 -49877,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.06697568,23874 -49882,Cc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.18721183,17313 -49886,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cccc(C)c1,0,0.521447,2808 -49898,COc1ccc2cc(C(=O)Nc3ccccc3)sc(=O)c2c1OC,0,0.43661058,4667 -49906,CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.25264695,12713 -49917,O=C1CC(c2ccc(F)cc2)SC(N(c2ccccc2)c2ccccc2)=N1,0,0.45494297,4205 -49955,Cc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1C,0,0.41787973,5216 -49962,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCCc2ccccc21,0,0.19502655,16711 -49966,Cc1ccc(CSc2nnc(C)c(=O)n2N)cc1,0,0.19761354,16526 -49974,C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1,0,0.45821103,4124 -49982,O=C1N=C(N2CCN(c3ccccc3)CC2)SC1Cc1ccccc1,0,0.30997312,9352 -50021,COc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1OC,0,0.48515627,3516 -50038,Cc1cccc(NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)c1,0,0.4201973,5155 -50040,COc1ccc(NC(=S)NNC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.43482286,4716 -50050,O=C(Nc1ccc(F)cc1)c1ccc(CSc2ccccc2)o1,0,0.25921255,12262 -50054,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1,0,0.5959321,1738 -50056,COc1cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)cc(OC)c1OC,0,0.8049095,249 -50071,CCOC(=O)C(C)Sc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1,0,0.3372244,8029 -50084,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1,0,0.76953506,382 -50091,Cc1ccc(OCc2cn3cccnc3n2)cc1,0,0.3373315,8025 -50093,COc1ccc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1,0,0.4770622,3717 -50102,CCNc1nc(=S)nc(NC(C)C)[nH]1,0,0.22400703,14649 -50104,CCCCNC(=S)NCc1ccc2c(c1)cc(C)n2C,0,0.36502802,6970 -50120,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1,0,0.7263887,581 -50124,COc1cc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC,0,0.5169109,2886 -50126,Cc1cc(C)c(C#N)c(SCc2cn3ccccc3n2)n1,0,0.53128296,2646 -50132,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,0,0.27162132,11477 -50146,Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)(F)F)cc3)ccc2n1C,0,0.5419359,2455 -50153,Cc1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.22467926,14601 -50178,c1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.2552221,12515 -50186,CCOc1ccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)cc1,0,0.1516485,19860 -50202,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSCC2=O)cc1,0,0.10017252,22897 -50209,Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)cc1C,0,0.17733611,18035 -50228,O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.16064161,19226 -50230,O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(c2cccs2)CCOCC1,0,0.22459209,14609 -50240,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,0,0.16015284,19264 -50245,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.24840097,12989 -50263,Cc1ccc2nc(N3CC(=O)Nc4ccccc43)nc(-c3ccccc3)c2c1,1,0.7983389,271 -50272,O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(F)cc1,0,0.2712781,11499 -50285,CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(Br)cc2)c1C,1,0.72323805,597 -50289,CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2,0,0.18493424,17477 -50294,Cc1ccccc1OCCn1c(CCNC(=O)C(C)C)nc2ccccc21,0,0.22251242,14750 -50299,C=CCNC(=S)NNC(=O)c1cccc(Br)c1,0,0.25316742,12682 -50304,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1,0,0.34822497,7591 -50307,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C)ccc2C)cc1,0,0.33265403,8249 -50308,COc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1,0,0.37159425,6734 -50314,COc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.46272132,4044 -50317,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(F)cc1,0,0.16334048,19011 -50332,Cc1c(C(=O)C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2n1C,1,0.5461152,2378 -50351,COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1,0,0.4715988,3840 -50370,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1,0,0.18549323,17434 -50372,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(C)c(C)c1,0,0.5815716,1922 -50398,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.15948485,19310 -50412,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.15948485,19311 -50438,Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.37694588,6548 -50443,COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1,0,0.2039552,16064 -50450,Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.1966887,16597 -50457,Cc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1,0,0.18352146,17572 -50462,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccncc1,0,0.27551132,11266 -50540,O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1ccccc1,0,0.20423774,16046 -50555,Cc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.23532623,13882 -50572,COc1cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OC,0,0.5484762,2343 -50594,O=C(Cc1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.38465387,6303 -50596,CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,0,0.18148978,17732 -50607,COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1,0,0.7513249,445 -50622,Fc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.24402227,13283 -50657,Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.19904892,16429 -50667,Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12,0,0.18467088,17493 -50696,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)c1OC,0,0.23315813,14018 -50698,Cc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1,1,0.2769856,11183 -50703,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.36923856,6822 -50708,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cc(C)ccc1C,0,0.25771227,12373 -50725,COc1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1,0,0.6617475,1040 -50726,C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)c1ccc2c(c1)OCCO2,0,0.42185158,5098 -50734,CNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C,0,0.15309946,19763 -50746,Clc1ccc(-c2nnc(SCc3nc4ccccc4s3)o2)cc1,0,0.14258122,20474 -50749,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1,0,0.2806532,10966 -50759,COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.43342903,4749 -50762,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2,0,0.3334448,8212 -50765,O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.45661086,4163 -50787,O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1,0,0.33554184,8103 -50789,COc1ccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1,0,0.22115655,14854 -50791,COc1cc(NC(=O)CCCc2c[nH]c3ccccc23)cc(OC)c1,0,0.44444078,4469 -50823,COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2,0,0.65106934,1150 -50825,COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1,0,0.20512119,15975 -50856,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)ccc1Cl,0,0.4891733,3420 -50870,CCOc1ccc(Oc2c(/C=N/NC(C)=O)c(C)nn2-c2ccccc2)cc1,0,0.66525924,1006 -50896,COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1,0,0.59235644,1789 -50938,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.38955325,6123 -50945,Nc1c(C(=O)c2ccccc2)sc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.5816692,1920 -50952,COc1ccc(CCNC(=O)CSc2ccc3ccccc3c2)cc1OC,0,0.1939504,16803 -50962,CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccccc3OC)c[nH]c12,0,0.70133317,739 -50996,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)c1C,0,0.5020019,3163 -51016,Cc1cc(C)n2cc(CSCC(=O)O)nc2n1,0,0.075267486,23712 -51018,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1,0,0.31546906,9052 -51028,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(C)n1,0,0.16310547,19032 -51030,O=C(CNC(=S)NC(=O)c1ccccc1)c1ccccc1,0,0.39821744,5822 -51039,Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(Cl)cccc1Cl,0,0.16864261,18629 -51046,O=C(OCC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1,0,0.16220315,19109 -51062,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.17742144,18028 -51078,Cc1cc(Cl)ccc1OCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.5502153,2321 -51092,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1,0,0.13041446,21260 -51106,CC(C)(C)c1ccccc1NC(=S)NCc1ccccc1,0,0.51918095,2850 -51108,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.16378528,18981 -51121,CCOC(=O)NC(=O)CSc1nc(-c2ccc(C)c(C)c2)cn1-c1ccccc1,0,0.31570405,9040 -51122,O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.27704686,11177 -51134,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O,0,0.71509516,649 -51166,N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.41869777,5192 -51176,Cc1ccsc1C1Nc2ccccc2-c2nc3ccccc3n21,0,0.7005099,744 -51221,Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccsc1,1,0.54048634,2474 -51232,CCN(CC)c1ccc(/C=N/OCC(=O)Nc2cccc(C)c2)cc1,0,0.68576485,855 -51234,O=C(COc1cccc(Cl)c1Cl)Nc1ccc2c(c1)CCC2,0,0.44519243,4457 -51237,COc1cccc(CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)c1OC,0,0.18558145,17428 -51247,CCc1ccccc1NCC(=O)Nc1ccccc1C(=O)OC,0,0.28474978,10723 -51290,CC(C)(C)c1ccc(C(=O)NC(=S)Nn2cnnc2)cc1,0,0.4216058,5107 -51317,Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(F)cc1,0,0.16625638,18799 -51321,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.52465665,2757 -51327,COc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1,0,0.45774144,4134 -51328,Cc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1,0,0.18384002,17548 -51342,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.33508775,8130 -51347,Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1,0,0.38208643,6397 -51352,CCCCNC(=S)Nc1cccc2cnccc12,0,0.45586088,4185 -51355,OCC1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)C1,0,0.28340146,10801 -51369,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1Br,0,0.17967778,17862 -51371,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C=O)c1C,0,0.48974696,3410 -51394,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.08310058,23474 -51429,N#CC(C#N)=Cc1ccc(OC(=O)c2ccccn2)cc1,0,0.5687783,2093 -51440,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1,0,0.21574865,15210 -51441,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3F)CC2)cc1,0,0.23212403,14097 -51446,CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)N(CC)CC,0,0.25233737,12737 -51447,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1,0,0.3339043,8183 -51462,Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1C,0,0.13688019,20834 -51489,CC(=O)Nc1ccccc1OCC(=O)NCCc1ccc(Cl)cc1Cl,0,0.19578624,16672 -51515,CC(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.28309086,10827 -51518,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.12745148,21457 -51523,Cc1ccc2nc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.32365763,8666 -51546,COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.6349063,1304 -51584,CSCCC(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O,0,0.18233374,17662 -51586,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.14964694,19987 -51589,C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.24565294,13155 -51622,CCOc1ccccc1OCCCC(=O)OCC(=O)Nc1cccc(Cl)c1,0,0.1358815,20907 -51648,CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1,0,0.2888935,10503 -51655,CCOC(=O)N/N=C(C)/C=C/c1ccccc1,0,0.62904745,1370 -51656,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.33763126,8015 -51665,CN(C)c1ccc(CC(=O)c2nc3ccccc3s2)cc1,0,0.44391686,4481 -51683,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O,0,0.5250367,2747 -51691,O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21,1,0.89728135,63 -51706,Cc1cccc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.4348372,4715 -51731,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C)cc1,0,0.330712,8333 -51756,Cc1cc(C)cc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1,0,0.25322643,12673 -51781,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16924654,18590 -51786,COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1OC,0,0.37916863,6489 -51790,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1,0,0.47842783,3687 -51798,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.3283963,8439 -51801,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.12698017,21495 -51811,O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.27615368,11232 -51812,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCCOc2ccc(C(C)=O)cc2)ccc1C,0,0.35604653,7299 -51820,O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.29216224,10322 -51832,COc1ccc(OCC(=O)N/N=C/c2ccsc2)cc1,0,0.36473677,6994 -51835,COC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1C,0,0.35588157,7307 -51845,O=C(O)CC/C(=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)O,0,0.28585958,10663 -51853,COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.11589768,22129 -51855,CCC(=O)c1ccc(OCC(O)CNCc2ccc(F)cc2)cc1,0,0.36814344,6858 -51856,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1,0,0.41405892,5335 -51859,COc1cc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC,0,0.41135493,5435 -51862,CN1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0,0.35604048,7301 -51890,CCOc1ncccc1C(=O)NCc1cccc(OC)c1,0,0.31049478,9319 -51927,CCC1CCCCN1C(=S)Nc1ccc(SC(F)F)cc1,0,0.25510758,12524 -51931,Fc1ccc(NC(=S)NC2CCCCC2)c(F)c1F,0,0.12180029,21809 -51950,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1F,0,0.30179965,9793 -51957,O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1,0,0.35606197,7297 -51959,Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.12159081,21823 -51960,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C(C)C)cc1,0,0.17045861,18493 -51977,CCc1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.22034782,14907 -52008,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1,0,0.30123556,9824 -52019,CN1CCN(c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1,0,0.48182964,3600 -52020,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCC1,0,0.112194516,22328 -52037,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.16718455,18747 -52059,Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)n1,0,0.27929673,11026 -52070,CC(=C\C(=O)O)/C(=C/c1ccc(C)o1)C(=O)O,0,0.49152884,3374 -52078,CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12,0,0.37584186,6587 -52081,CC(C)(CO)NCc1cccc(OCc2ccc(Cl)cc2)c1,0,0.30604038,9553 -52095,COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.507693,3045 -52096,COc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2NC(=O)c2ccco2)C(C)C)cc1,0,0.1644215,18929 -52119,CCCOc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.21809793,15056 -52163,COc1cccc(N2CCN(C(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1,0,0.2771511,11172 -52166,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccnc3)C2=O)cc1,0,0.5221934,2803 -52167,Cn1cc(C(=O)N/N=C/c2cccs2)c2ccccc21,0,0.5613717,2177 -52181,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.13704646,20826 -52186,Cc1ccc(C)c(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.2390052,13630 -52207,O=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1,1,0.4500391,4333 -52217,CSc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1,0,0.655734,1099 -52252,CCC(Nc1ccc(OC)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.5476732,2361 -52256,COc1coc(/C=C/C(=O)O)cc1=O,1,0.41556528,5285 -52288,CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1,0,0.39424756,5958 -52299,CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1,0,0.3347392,8150 -52318,CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.23097156,14184 -52327,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(F)cc1,0,0.47242135,3828 -52345,COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1,0,0.20961769,15650 -52353,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1Br,0,0.4375882,4634 -52397,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.32008702,8826 -52408,Cc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)c1,0,0.28457373,10734 -52409,Cc1cccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)c1,0,0.21371622,15345 -52413,CCSc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1,0,0.22373185,14666 -52430,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.29437563,10214 -52441,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)c1,0,0.1251345,21604 -52472,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.61515725,1507 -52484,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCCC1,0,0.5617719,2170 -52495,COc1ccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)c(OC)c1,0,0.29683647,10068 -52510,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1,0,0.41935048,5173 -52513,Cc1cc(=O)[nH]c(SCc2csc(-c3ccccc3)n2)n1,0,0.25880286,12296 -52531,CC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1,0,0.075201206,23714 -52541,CCCCn1c(N)c(NCCC(C)C)c(=O)[nH]c1=O,0,0.14803241,20096 -52546,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)OC)cc2)c1,0,0.2350385,13894 -52593,C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl,0,0.7211435,610 -52624,CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O,0,0.2513877,12791 -52632,COc1ccc(/C=N/N2CCOCC2)cc1O,0,0.2204237,14901 -52651,CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2C1=O,0,0.28361994,10794 -52685,CC(C)n1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21,0,0.7036387,725 -52701,CCOc1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)NC3=S)sc2c1,0,0.806442,240 -52709,CCOC(=O)c1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1,0,0.3564848,7284 -52715,COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.63424736,1313 -52735,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.527072,2716 -52760,O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.6405133,1255 -52837,Cc1ccc(CNC(=O)c2nn(C)c(C)c2[N+](=O)[O-])cc1,1,0.28669092,10608 -52850,COc1ccc(NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.20934625,15675 -52855,O=C1NC(c2ccccc2)=N/C1=C/c1ccco1,0,0.551812,2303 -52878,COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1,0,0.39856654,5809 -52881,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.6545661,1120 -52889,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1cccnc1,0,0.38001466,6456 -52913,O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1,0,0.672587,947 -52917,C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.6229106,1435 -52919,C=CCn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.51119363,2970 -52923,C/C(=N\NC(=O)Cc1cc(=O)[nH][nH]1)c1cccc([N+](=O)[O-])c1,0,0.24744931,13057 -52953,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C)c1C,0,0.25458255,12559 -52957,CCc1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.30822313,9437 -52971,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1,0,0.1989623,16434 -52980,COc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC,1,0.7379353,516 -53033,NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,0,0.2672549,11738 -53047,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.464982,3992 -53049,COc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)c(OC)c1,0,0.27974352,11000 -53065,Cc1cc(-c2n[nH]c(=S)n2/N=C/C(Br)=C/c2ccccc2)n[nH]1,1,0.42771158,4914 -53084,Cc1ccc(C)c(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c1,0,0.15762705,19423 -53107,COc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.3420135,7840 -53115,CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c(O)c1,0,0.7978858,274 -53118,CCN(CC)c1ccc(C=Nc2cc(C)cc(C)c2)c(O)c1,0,0.8531766,143 -53121,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.28241357,10868 -53129,COc1ccc(/C=C2\C(=O)NC(=S)N2C(=O)c2ccc(F)cc2)cc1,0,0.59684753,1722 -53152,Cc1cc(C)nc(/N=C(/NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc(Cl)c2)n1,0,0.7417291,494 -53155,COc1ccc(Nc2nc(C(F)(F)F)nc(C)c2C#N)cc1,0,0.6721054,950 -53159,Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,0,0.25543162,12504 -53164,O=C(Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21)Nc1ccccc1F,0,0.4474193,4392 -53182,COc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1,0,0.25349745,12647 -53188,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c(OC)c1,0,0.2584755,12317 -53205,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)C(C)C)c1,0,0.21315077,15379 -53206,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,0,0.25189617,12768 -53247,O=C(O)c1cn(Cc2ccccc2)c2ccccc2c1=O,0,0.16826883,18661 -53308,CC(O)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,1,0.2489021,12952 -53315,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,0,0.9000044,60 -53320,Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)c1,0,0.47467217,3774 -53324,Cc1ccccc1Oc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.20903075,15704 -53337,CCOc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1,1,0.80323046,254 -53354,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.29556146,10146 -53362,Cc1c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cccc1[N+](=O)[O-],0,0.3101429,9337 -53398,O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3)[C@H]2C1,0,0.17540269,18166 -53400,COc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.43537587,4703 -53417,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C(C)(C)C)cc1,0,0.5807469,1934 -53430,O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccccc1,0,0.3014114,9814 -53439,Cc1ccc(C=Nc2cccnc2N)cc1,0,0.55691963,2236 -53443,O=C(NNC(=O)c1cccc(Br)c1)C(=O)N1CCCCC1,0,0.15504035,19604 -53446,COC(=O)c1ccc(-n2cc(-c3ccc(OC)cc3)[nH]c2=S)cc1,0,0.46148264,4068 -53451,CN1C(=O)CC(C(=O)O)SC1=Nc1cc(Cl)cc(Cl)c1,0,0.2695646,11597 -53453,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Br)cc1Br,0,0.37715447,6541 -53499,CCOc1cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)ccc1OC,0,0.48127368,3617 -53501,CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.39400962,5970 -53535,Cc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.081649505,23528 -53536,CC(C)(O)C(=O)NN(Cc1ccccc1)c1ccccc1,0,0.30203322,9782 -53590,CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20945324,15666 -53592,COc1cccc(C2Nc3c(F)cc(Br)cc3C3C=CCC32)c1OC,0,0.7317353,555 -53601,Cn1c(-c2ccc3c(c2)OCO3)c(C(=O)O)c(=O)c2ccccc21,0,0.1837661,17550 -53652,Cc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1,0,0.18966988,17133 -53678,CCc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1,0,0.13269372,21094 -53679,Cc1cccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c1,0,0.18838394,17212 -53697,CC(=O)Nc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1,0,0.35863397,7219 -53703,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccncc1,0,0.914476,44 -53743,C=CCn1c(=NC(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.5190848,2852 -53746,CC(C)(C)C1CCc2c(C(=O)NNC(=O)CCCC(=O)O)csc2C1,0,0.17976823,17855 -53750,CN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21,0,0.122783154,21758 -53769,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,0,0.6087298,1585 -53785,CCC(/C=N/NC(=O)C(N)=O)CC,0,0.491095,3382 -53788,Nc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1,0,0.08075216,23562 -53808,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.100269146,22894 -53834,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.3813307,6411 -53835,COc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1,0,0.37813374,6510 -53847,O=C(Cc1ccccc1F)Nc1ccc(SC(F)F)cc1,0,0.33706164,8037 -53854,Cc1c(NC(=O)/C(C#N)=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.5766676,1971 -53858,COc1ccc(-n2cnnc2SCC(=O)NC2CCCc3ccccc32)cc1,0,0.2957381,10133 -53870,COc1cc(-c2cc(C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c3ccccc3n2)cc(OC)c1OC,0,0.6759126,921 -53886,CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl,0,0.15191218,19849 -53906,Cc1nn(CC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.17236836,18367 -53923,Cc1c(C(=O)O)oc2c1/C(=N\O)CCC2,0,0.2412801,13478 -53931,COc1cc(NC(=O)CN2CCCCC2C)c(C)cc1[N+](=O)[O-],0,0.14460254,20347 -53963,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1,0,0.26791352,11692 -53971,CCCCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10639109,22609 -53996,Cc1cccc(NC(=S)N2CCCCCC2)c1,0,0.24258329,13383 -54000,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C(c1ccccc1)c1ccccc1,0,0.2381082,13696 -54004,Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1,0,0.82779044,196 -54015,CC(C)(C)NC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.40332398,5665 -54026,CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1,1,0.9056259,55 -54030,CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1Cl,0,0.44736513,4395 -54034,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1,0,0.406363,5573 -54035,CCC(C)NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1,1,0.17727706,18040 -54042,CN(C)c1ccc(/C=C(\C#N)c2ccccn2)cc1,0,0.6022257,1670 -54044,COc1ccccc1Nc1ccc([N+](=O)[O-])cc1N,0,0.57131034,2057 -54053,Cc1cccc(C)c1NC(=S)NCCCN1CCCC1=O,0,0.23495254,13901 -54068,O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccc(C(=O)O)cc1,0,0.12221194,21794 -54073,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2ccccn12,0,0.18149462,17731 -54087,CC(C)(CNC(=O)c1sc2cc(F)ccc2c1Cl)N1CCOCC1,0,0.19495998,16717 -54089,CCN(c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1)C(C)C,0,0.1342372,21007 -54091,CCOc1cc(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.07319789,23764 -54096,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C,0,0.62462497,1423 -54106,O=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1,0,0.2533395,12663 -54114,Cc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1C,0,0.36178663,7100 -54125,Cc1ccc(Sc2ncccc2C(=O)NC2CCCCCC2)cc1C,0,0.36911318,6828 -54127,COc1ccc(C(C)=O)cc1CSc1nnc2c(Cl)cc(Cl)cn12,0,0.2500235,12875 -54138,COc1ccccc1/C=C\C=N\n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.39355153,5983 -54174,CCCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OC,0,0.16597374,18823 -54176,CCOc1ccc(C(=O)NNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC,0,0.22954196,14281 -54188,O=C(NCCSc1ccccc1)c1ccccc1Cl,0,0.1826973,17637 -54199,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1,0,0.38197884,6399 -54202,COc1ccccc1OCCOc1ccc(C(=O)c2ccccc2)cc1,0,0.39940453,5776 -54204,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,0,0.29010257,10422 -54205,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1Cl,0,0.32791352,8463 -54213,COc1ccc(OC)c(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c1,0,0.6809848,891 -54219,CC1(C)CC(NC(=O)C(Cl)(Cl)Cl)CC(C)(C)N1,0,0.27824312,11100 -54239,Cc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.14864354,20055 -54268,CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1,0,0.2683391,11666 -54282,COc1cc(NC(=S)NC(=O)CC(C)C)ccc1NC(=O)c1cc2ccccc2o1,0,0.5380258,2534 -54299,Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.19824602,16486 -54314,Fc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.23465006,13920 -54322,Cc1no[n+]([O-])c1COc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.33719844,8032 -54333,CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.5225176,2799 -54338,CCC(C(=O)N1CCN(c2ccccc2OC)CC1)c1ccccc1,0,0.38392234,6321 -54340,O=C(CSc1cc(Cl)ccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.17286305,18320 -54344,O=C(COC(=O)Cc1c(F)cccc1Cl)NCCC1=CCCCC1,0,0.06409456,23920 -54357,COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(Cl)ccc1Cl,0,0.3336027,8200 -54382,O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccccc1,0,0.19502424,16712 -54407,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])n1,0,0.17540167,18167 -54408,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1,0,0.39645436,5880 -54417,COc1coc(C(O)CN)cc1=O,0,0.24751629,13051 -54428,O=[N+]([O-])c1ccc(NC(=S)N2CCOCC2)cc1,0,0.28635922,10628 -54436,CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccccc3C(F)(F)F)c(=O)c3ccccc23)n1,0,0.3752217,6610 -54446,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(OC)c1,0,0.6007706,1688 -54451,CCc1nn(-c2ccccc2)c(N)c1C#N,0,0.40028933,5749 -54460,CCC(CC)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.28854218,10521 -54463,CCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.3039282,9660 -54466,O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24847595,12986 -54491,COc1nc(OC)nc(Oc2ccc([N+](=O)[O-])cc2Cl)n1,0,0.5373391,2544 -54496,C=CCNC(=S)N/N=C/c1ccc(N(CC)Cc2ccccc2)cc1,1,0.63859457,1275 -54507,O=C(NCCCN1CCOCC1)C(Cl)(Cl)Cl,0,0.34010124,7921 -54511,O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F,0,0.2297034,14271 -54566,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1c(Cl)cccc1Cl,0,0.3036274,9683 -54576,CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1,0,0.43580335,4691 -54603,CCOC(=O)c1nn(-c2ccccc2C)c2nc(Nc3ccccc3)cc(=O)n12,0,0.49429026,3308 -54606,CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1,0,0.45287207,4254 -54610,CC1(C(=O)Nc2nncs2)CC1(Br)Br,0,0.17943263,17894 -54611,C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1,0,0.30563822,9574 -54626,Cc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.25775743,12371 -54628,O=C(OC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)C1=COCCO1,0,0.30204034,9781 -54638,Cc1ccc(NC(=S)N2CCOCC2)cc1,0,0.2632312,12005 -54649,Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1,0,0.48505017,3522 -54663,CC(C)(C)SCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.2607704,12162 -54674,Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.25797746,12352 -54676,C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.59878683,1706 -54677,CC(C)c1nc(C#N)c(N2CCOCC2)o1,0,0.20457476,16020 -54685,CN(C)c1ccc(N2C(=O)CSC2=S)cc1,0,0.30926245,9390 -54689,CC(C)CNC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.28153867,10915 -54691,Cc1ccc(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1,0,0.52762735,2709 -54694,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1,1,0.8197087,211 -54714,CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.5288534,2687 -54725,O=C(CSC1CCCCC1)Nc1ccccc1Br,0,0.22050597,14894 -54737,COc1cc(N=CC2=C(O)c3ccccc3C2=O)cc(OC)c1,0,0.74813694,463 -54738,COc1cc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc(OC)c1OC,0,0.6162899,1498 -54746,COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O,0,0.20784196,15776 -54763,COc1cc([N+](=O)[O-])ccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.19016005,17095 -54800,CC(=O)c1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.40194607,5701 -54813,N/C(=N/O)C(c1ccccc1)c1ccccc1,0,0.39139593,6059 -54832,CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.32951736,8388 -54836,COc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1C,0,0.61077297,1562 -54850,COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1OC,0,0.3878829,6181 -54865,COC(=O)COc1ccccc1/C=C1/NC(=O)NC1=O,0,0.33440706,8160 -54873,Cc1nc(NC(=O)/C=C/c2ccco2)sc1C,1,0.5482535,2348 -54896,CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.19141506,17003 -54899,CCCCC(=O)NCc1ccc(F)cc1,0,0.24699971,13079 -54906,Cc1ccc(C)c(N2CCN(C(=O)c3csc(C)c3C)CC2)c1,0,0.5026284,3152 -54912,CC(C)NC(=O)CCCC(=O)NC(C)C,0,0.2035437,16089 -54922,COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)c1,0,0.45486137,4206 -54927,Cc1nc(NC(=O)C(C)Oc2cccc(Cl)c2)sc1C(=O)N(C)C,0,0.27267975,11425 -54932,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.30371344,9679 -54940,CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1,0,0.19663116,16602 -54972,CC1CCN(CCCCOc2ccccc2Br)CC1,0,0.22501963,14572 -54975,COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.3708881,6759 -54979,COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.19288246,16880 -54982,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1cccs1,0,0.18997207,17108 -55023,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O,0,0.6045248,1635 -55030,CCCC(C)NC(=O)Cc1ccc(Br)cc1,0,0.26562485,11845 -55031,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2,0,0.23743854,13744 -55036,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.23472327,13915 -55038,COc1ccc([N+](=O)[O-])cc1-n1cccc1,0,0.41622266,5263 -55047,Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1,0,0.6126046,1536 -55105,CCC(=O)NC(=S)Nc1ccc(OC)cc1OC,0,0.30709612,9490 -55123,CCOc1ccccc1NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1,0,0.36764055,6872 -55141,COc1ccc([N+](=O)[O-])cc1NC(C)C,0,0.23849735,13666 -55158,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1,0,0.4900401,3405 -55165,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.127855,21435 -55183,Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12,0,0.5095631,3003 -55185,COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl,0,0.6508588,1152 -55206,CCNC(=O)c1cc(Cl)ccc1OC,0,0.21846198,15037 -55220,COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1,0,0.62249184,1439 -55228,COC(=O)c1ccc(CSc2nnc(C)n2N)o1,0,0.14517753,20313 -55250,CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1,0,0.28224075,10875 -55254,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nccs1,0,0.3402791,7908 -55327,O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc(Cl)c1,0,0.12619554,21543 -55354,OCC(Cc1ccccc1)NCc1ccccc1C(F)(F)F,0,0.43635306,4678 -55366,Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-],0,0.28441215,10741 -55368,Cc1c(C)c2ccc3c(c2oc1=O)CC(C)O3,0,0.45258713,4268 -55372,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.45615324,4179 -55409,CCOC(=O)[C@@H]1C(c2c(OC)cc(OC)cc2OC)=NO[C@@H]1C(=O)OCC,0,0.2780962,11108 -55419,Cc1cccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)c1,0,0.6522506,1141 -55425,CCOCCCNCc1cc(Br)ccc1OCc1ccccc1,0,0.2248735,14584 -55456,Cc1ccccc1C(=O)NN1CCOCC1,0,0.20388426,16071 -55477,Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1,0,0.22254024,14744 -55488,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F,0,0.3502648,7518 -55494,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1,0,0.2520913,12754 -55500,Cc1cccc(Sc2ccc([N+](=O)[O-])cn2)c1,0,0.390903,6071 -55528,COc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.21618728,15176 -55555,CCCCCCNCc1c(F)cccc1Cl,0,0.2892963,10475 -55576,Cc1cccc(/C=N/NC(=O)C2CCCNC2=O)c1,0,0.25465804,12552 -55582,CCC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccs1,0,0.47018313,3872 -55585,N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)C(=O)Nc1ccccc1F,0,0.7196701,616 -55586,CCN(CC)c1ccc(/C=C2\CCC(/C=C(\C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1,0,0.766751,390 -55606,CC(NC(=S)Nc1c(Br)cccc1OC(F)F)C(C)(C)C,0,0.30890423,9410 -55625,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1,0,0.46937677,3892 -55631,COC(=O)c1onc(-c2c(OC)cc(OC)cc2OC)c1C(=O)OC,0,0.51850593,2857 -55634,COC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.30007896,9885 -55660,CC(C)(C)C(=O)n1nc(-c2ccccc2)oc1=O,0,0.1986499,16454 -55661,Cc1cccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)c1,0,0.030686993,24112 -55672,CC(C)N(N=Nc1ccc([N+](=O)[O-])cc1)C(C)C,0,0.3984098,5811 -55710,CSCc1ccc(C(=O)Nc2cccc(C)c2C)cc1,0,0.29030144,10412 -55723,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2)cc1,0,0.28096282,10946 -55731,COc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1,1,0.65595794,1097 -55740,Nc1nc(Cl)nc2ccc(Br)cc12,0,0.5276394,2708 -55742,Cn1cnc(C(F)(F)F)c1-c1ccc([N+](=O)[O-])cc1,0,0.34090704,7888 -55757,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccs1,0,0.2990328,9943 -55860,CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1OC,0,0.51264954,2952 -55867,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1,0,0.4302345,4842 -55869,COC(=O)c1cc(CNC(=O)c2ccc(O)c(Cl)c2)ccc1OC,0,0.26884547,11636 -55881,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(Cl)c1Cl,0,0.18730818,17300 -55900,COC(=O)N/N=C1\CCCc2ccccc21,0,0.31524396,9061 -55915,Nc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br,0,0.6179907,1482 -55919,O=C(Nc1cccc([N+](=O)[O-])c1)c1[nH]ncc1Cl,0,0.27972525,11003 -55920,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O,0,0.71410394,657 -55923,COc1cccc(C(=O)Nc2cc3c(cc2Br)OCCCO3)c1,0,0.507736,3043 -55928,COc1ccc(NC(C)=O)cc1CNC(=O)COc1c(C)c(C)cc(C)c1C,0,0.23283081,14043 -55929,Cc1ccc(SCCOCCN2CCc3ccccc3C2)cc1,0,0.20438516,16034 -55945,COc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1OC(C)=O,0,0.45641232,4170 -55960,COc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1,0,0.5134585,2930 -55975,CC(C)NC(=S)NC(=O)/C=C/c1ccc(F)cc1,0,0.5757973,1985 -55997,Cc1ccccc1/C=N/NC(=O)c1sccc1C,0,0.6893414,826 -55998,COc1cc2oc(=O)cc(C)c2c(OC)c1OC,0,0.5851495,1868 -55999,COc1cc([N+](=O)[O-])ccc1NC(=O)CC(C)C,0,0.23279527,14048 -56000,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,0,0.24498281,13208 -56005,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1,0,0.34221783,7829 -56027,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,0,0.75069517,448 -56030,Cc1cc(O)cc(O[C@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)c1,0,0.5060885,3076 -56044,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0,0.67872345,905 -56046,COc1cc2nc3occc3c(OC)c2cc1OC,0,0.731744,554 -56055,COC(=O)c1cc(O)c(O)c(O)c1,0,0.32844403,8438 -56069,COc1cc(C(=O)O)ccc1O,0,0.17192431,18393 -56078,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.16996649,18530 -56080,N#Cc1ccccc1NC(=O)COc1c(Br)cc(Br)c2cccnc12,0,0.68669367,846 -56085,COc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.19476399,16738 -56098,CCCCNC(=S)Nc1cccc(C(C)=O)c1,0,0.3139749,9134 -56108,NNC(=O)COc1ccccc1F,0,0.24737631,13064 -56109,N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F,0,0.7392012,512 -56148,Cc1nc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nc(C)c1C,0,0.32883075,8420 -56150,C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1,0,0.3638034,7031 -56153,O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.18351795,17573 -56165,CCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.44095823,4558 -56170,S=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1Cl,0,0.46159545,4066 -56194,Cc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1,0,0.54115856,2465 -56226,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCCC(C)C)cc1,0,0.07577751,23701 -56231,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.18243067,17654 -56237,COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.6624786,1032 -56243,CCNC(=O)CON=C1c2ccccc2-c2ccccc21,0,0.40540195,5601 -56246,CC(C)NC(=S)N1CCN(c2ncccn2)CC1,0,0.23151426,14146 -56254,Cc1ccc(OCC(=O)c2cc(C)n(C)c2C)c([N+](=O)[O-])n1,0,0.33174863,8288 -56281,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1,0,0.11260334,22311 -56299,O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cccc(F)c2)c1)c1cccc(F)c1,0,0.45090201,4310 -56305,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1Cl,0,0.5238102,2774 -56316,Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1,0,0.34785143,7606 -56329,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.76906645,384 -56332,COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC,0,0.63121825,1353 -56333,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,0,0.40497795,5616 -56340,Nc1ccccc1C(=O)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.46929318,3895 -56360,O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccccc1F,0,0.4145567,5314 -56365,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(C)C2)cc1OC,0,0.2005697,16305 -56370,CCCCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.37916875,6488 -56373,CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,1,0.5846656,1873 -56378,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.31778055,8946 -56403,CCOC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.36682674,6898 -56436,Cc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1C,0,0.34768137,7613 -56452,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC)c1,0,0.18340686,17577 -56462,CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1CC,0,0.39236236,6028 -56474,Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C,0,0.700029,746 -56497,CCCCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.21269213,15416 -56501,Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1C,0,0.23270847,14057 -56519,NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1,0,0.14027359,20626 -56527,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(Cl)c1,0,0.30928352,9389 -56530,CCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.09893103,22946 -56550,COc1cc(C(=O)NCc2ccccc2)ccc1OC(F)F,0,0.20463736,16015 -56556,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1,0,0.13271895,21090 -56572,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.5838107,1885 -56576,Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1,0,0.23219384,14093 -56581,CCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O,0,0.3032145,9701 -56589,COc1ccc(OCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.16220683,19108 -56601,COc1ccccc1Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1,0,0.31669086,8993 -56632,NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1,0,0.18199286,17692 -56636,COc1ccc(C)cc1N(C(=O)c1ccc(F)cc1)c1nc2ccccc2s1,0,0.66423565,1014 -56645,Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1[N+](=O)[O-],0,0.2029719,16125 -56675,COc1ccccc1OCCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.11985779,21932 -56683,Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1,0,0.2563677,12442 -56684,O=C(COC(=O)c1ccc(Cl)cc1O)Nc1cccnc1Cl,0,0.31194437,9246 -56688,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NC2CCCCC2)c1,0,0.16073377,19220 -56701,O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CCCN1C(=O)c1cccs1,0,0.2697094,11591 -56703,CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccccc3F)cs2)CC1,0,0.50046116,3189 -56708,CC(C)CNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.18890174,17179 -56711,CCCCNC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.55855167,2210 -56721,O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12,0,0.7991407,264 -56736,O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCc2ccccc21,0,0.19585802,16666 -56745,COc1ccccc1CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.16596387,18824 -56761,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1,0,0.3371826,8034 -56785,Cc1cccc(NC(=S)NC(C)CCc2ccccc2)c1,0,0.29607797,10106 -56810,N#Cc1ccc(COC(=O)CSc2nnc(N)s2)cc1,0,0.082853794,23481 -56812,O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1ncnc2ccccc12)c1ccccc1,0,0.3611724,7118 -56814,CCOc1ccc(CN(C)CC(=O)NNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.31587082,9030 -56855,CCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC,0,0.5364687,2560 -56858,Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1,0,0.3608147,7132 -56877,O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.16486232,18893 -56890,CNC(=S)N/N=C(\C)c1ccc(C(C)(C)C)cc1,0,0.50338054,3133 -56902,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(C)c2ccccc2)C(C)C)c1,0,0.10698394,22577 -56907,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.36647406,6910 -56942,NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.21390411,15334 -56946,CCc1cccc(CC)c1NC(=O)COn1nnc2ccc(C(F)(F)F)cc21,0,0.3871619,6210 -56950,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc(OC)c1OC,0,0.7615635,413 -56953,O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1,0,0.32341096,8677 -56958,CC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=S)N1,0,0.2709698,11525 -56977,Cc1cccc(C)c1NC(=S)N(C)CCc1ccccn1,0,0.21883027,15009 -57002,O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,1,0.79663396,278 -57003,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)c2)cc1,0,0.25806817,12347 -57041,CC(C)(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.14015402,20637 -57053,CN(C)c1ccc(/C=C2\CCCCC2=O)cc1,0,0.43803826,4623 -57077,N#C/C(=C(/O)COC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,1,0.35491586,7345 -57086,CCCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O,0,0.5425916,2446 -57099,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21,0,0.16768682,18708 -57113,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1,0,0.31107825,9290 -57120,CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)cc1,0,0.40436876,5633 -57125,Cc1ccc(CNC(=O)/C=C/c2ccc(Br)o2)cc1,0,0.3618771,7095 -57133,CNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.39045656,6090 -57137,COC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C,0,0.36209878,7088 -57152,COc1ccc(OC)c(NC(=O)CC2SC(=Nc3ccccc3)N(CCc3ccccn3)C2=O)c1,0,0.29945076,9929 -57171,Cc1cnc(C(=O)Nc2nc(-c3ccccc3)cs2)cn1,0,0.3249526,8599 -57175,Cc1cc(Nc2cccc(Cl)n2)n(-c2ccccc2)n1,0,0.3864442,6243 -57181,CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccc(NC(=O)CC#N)cc1,0,0.20195387,16206 -57206,COc1cc(C(=O)NCC(c2ccco2)N(C)C)cc(OC)c1OC,0,0.42696035,4939 -57208,CCc1sc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1C,0,0.31169945,9260 -57216,Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.38517877,6286 -57217,Clc1ccc(N/N=C/c2cccnc2)cc1,0,0.3697863,6800 -57234,CCOP(=O)(OCC)C(NC(=O)C(F)(F)F)c1ccccc1,0,0.2889658,10496 -57256,Cc1nn(CC(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)c1[N+](=O)[O-],0,0.17255385,18347 -57272,CCOP(=O)(OCC)C(NC(=O)Nc1ccccc1)c1ccccc1,0,0.34958753,7538 -57286,COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OC,0,0.3021006,9778 -57300,O=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1,0,0.20783748,15777 -57332,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1)c1ccccc1,0,0.2504826,12844 -57339,COc1ccccc1NC(=O)Cc1c(F)cccc1Cl,0,0.22163145,14817 -57340,O=C(COc1ccccc1Cl)NCCc1ccc2c(c1)OCCO2,0,0.20859559,15736 -57361,Cc1cccc(C)c1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.7795647,340 -57370,Cc1cccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1C,0,0.14551307,20282 -57375,COCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12,0,0.3648589,6981 -57381,COc1ccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)cc1Cl,0,0.2009579,16279 -57389,O=C(NCCc1ccccn1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.53509873,2583 -57395,Cc1ccc(NC(N)=S)cc1C,0,0.3253091,8580 -57407,COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1,0,0.40040094,5744 -57408,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC(C)(C)C)c1,0,0.075196676,23715 -57419,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C,0,0.20137757,16244 -57428,COCC(C)n1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nc2ccccc2c1=O,0,0.13717595,20821 -57465,Cc1cccc(C)c1NC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,0,0.29812697,9996 -57468,COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2cc(C)ccc2C)c1,0,0.5686794,2095 -57469,O=C(COc1ccccc1)NC1CCCc2ccccc21,0,0.20895916,15712 -57490,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.41083515,5448 -57525,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.13089323,21222 -57548,CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)o1,0,0.6869596,845 -57549,COc1cc2c(cc1NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl)oc1ccccc12,0,0.19203416,16960 -57554,COCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.2846082,10731 -57582,CCc1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1,0,0.14755264,20137 -57592,Cc1ccc(Cl)c(OC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,0,0.3988063,5802 -57636,COc1ccc(OC)c(NC(=O)c2cccnc2Sc2cc(C)ccc2C)c1,0,0.608008,1594 -57637,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Br)cc1,0,0.811208,229 -57651,O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21,0,0.6880744,832 -57677,CCOC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.307196,9485 -57704,CN(Cc1ccccc1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12,0,0.6139997,1519 -57705,COc1cc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC,0,0.4531454,4249 -57726,Cn1nc(C(=O)NNC(=O)COc2ccccc2)c2ccccc2c1=O,0,0.22533885,14551 -57739,O=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)Nc1c(F)cccc1F,0,0.43566954,4694 -57742,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1,0,0.19802283,16499 -57750,O=C(COC(=O)Cc1ccsc1)NCc1ccccc1,0,0.13597038,20903 -57769,COc1ccc(OP(C)(=O)Nc2ccc(Br)cc2)cc1,0,0.43073288,4829 -57770,CCNc1nc(Cl)nc(NC(C)C)n1,0,0.20395534,16063 -57787,O=C(CCCOc1ccccc1)NC1CCCc2ccccc21,0,0.27945256,11018 -57796,CC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.28651243,10618 -57799,CCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1,0,0.06315985,23933 -57871,CC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1,0,0.18508679,17461 -57884,CC(NC(=O)Nc1ccccc1)C(c1ccccc1)N1CCOCC1,0,0.19328427,16856 -57899,COC(=O)c1sc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c(C(=O)OC)c1C,0,0.2156587,15215 -57910,COc1ccc(C)cc1NC(=O)C(NCC1CCCO1)c1ccccc1,0,0.15550171,19571 -57913,CCOc1ccc(CN(C)C(=S)NCc2ccc(OC)cc2)cc1,0,0.3320244,8280 -57930,CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1,0,0.2160275,15191 -57936,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccc1)C1CCS(=O)(=O)C1,0,0.3812926,6415 -57946,C=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C,0,0.40421823,5636 -57949,Cc1cccc(C)c1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.1608079,19217 -57955,FC(F)(F)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.21267547,15418 -57961,Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl,0,0.3239353,8653 -57968,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.12118684,21850 -57996,C=CCNC(=S)N/N=C(\C)c1cccc(OC)c1,0,0.3436476,7775 -58002,Cc1cccc(-n2cc[nH]c2=S)c1,0,0.22892113,14322 -58015,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cnccn1,0,0.32853097,8434 -58022,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C,0,0.3086079,9420 -58052,O=C(N/N=C1\CC2CC=CC12)c1ccc(COc2ccccc2)cc1,0,0.2739085,11367 -58074,COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1OC,0,0.72614485,582 -58125,Cc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1C,0,0.22860458,14344 -58131,NC(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1,0,0.4535187,4236 -58132,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1,0,0.22432682,14633 -58150,CC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1,0,0.610099,1571 -58151,O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.1605301,19230 -58152,CCCCCCCCC(=O)NCCOc1ccc(OC)cc1,0,0.16424718,18952 -58162,O=C(CCCc1nc2ccccc2s1)NCc1ccccc1,0,0.28809395,10545 -58164,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C)nc2ccccc21,0,0.39431253,5957 -58195,CC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.34099272,7879 -58203,CC1CC(C)CN(C(=S)Nc2ccc(OC(F)F)cc2)C1,0,0.1832859,17587 -58204,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.13365538,21031 -58213,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.21859154,15025 -58221,Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21,0,0.53268045,2623 -58248,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cccc2C)cc1,0,0.6909582,817 -58249,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)cc2C)C(C)C)c1,0,0.1114796,22365 -58255,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1,0,0.6958547,783 -58267,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccccc2)cc1,0,0.3165135,8999 -58272,Cc1cc(C)cc(C(=O)OCC(=O)NCC(F)(F)F)c1,0,0.12184361,21808 -58296,CCc1ccc(CN(C)CC(=O)Nc2sccc2C#N)cc1,0,0.36115164,7119 -58326,COc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1,0,0.24807137,13015 -58342,CC(C)c1cccc(C(C)C)c1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.17728274,18038 -58367,COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2Cl)ccc1OC,0,0.2536536,12631 -58396,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.7815206,331 -58406,Cc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.18092984,17782 -58411,O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl,0,0.32844815,8437 -58427,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C)c(Cl)c1,0,0.103261515,22757 -58453,N#Cc1ccccc1COc1nc2ccccc2nc1N1CCOCC1,0,0.5468943,2370 -58455,COCCNc1nc(-c2cc3ccccc3o2)cs1,0,0.3205434,8808 -58460,COCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,0,0.15839063,19378 -58464,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.3798291,6462 -58472,O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1cnccn1,1,0.5720338,2040 -58479,O=C(N/N=C/c1ccccc1)NC1CCCCC1,0,0.39314526,5992 -58487,CC(=O)Nc1ccc(-c2csc(NC(=O)CCCc3cccs3)n2)cc1,0,0.25500035,12533 -58493,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,0,0.31331813,9165 -58503,CCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09865081,22962 -58523,CC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.21931964,14981 -58536,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NC1CCCc2ccccc21,0,0.26196045,12084 -58545,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1,0,0.13269639,21093 -58550,CCOc1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1,0,0.3590509,7200 -58552,CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.19884764,16442 -58577,COc1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(OC)c1,0,0.31430838,9116 -58587,N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.49453983,3303 -58593,O=C(COC(=O)c1ccccn1)NCc1ccccc1Cl,0,0.17538746,18168 -58617,O=C1OCCC1Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1,0,0.32146797,8761 -58637,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1,0,0.4963476,3272 -58699,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.19054042,17068 -58748,Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1,0,0.2958418,10126 -58749,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.16330521,19016 -58782,CC1CCc2sc(C(=O)OC(C)C(=O)Nc3ncc(Cl)cc3Cl)cc2C1,0,0.3408199,7891 -58785,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.07734189,23662 -58790,CCC(C)NC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1,0,0.37412524,6639 -58825,CC(OC(=O)Cc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1,0,0.124082215,21664 -58832,Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C,0,0.19838023,16475 -58840,CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.14669685,20199 -58849,Cc1cc(SCn2nnc3ccccc3c2=O)nc2ccccc12,0,0.31265128,9203 -58850,Cc1ccccc1OCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15694281,19468 -58873,Cc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1S(=O)(=O)N(C)C,0,0.08477998,23429 -58899,COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O,0,0.17241521,18359 -58908,CCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O,0,0.54261434,2444 -58910,CCc1ccccc1NC(=O)CN(C)C(=O)COc1ccc(C)nc1[N+](=O)[O-],0,0.24363697,13313 -58938,COc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.20185326,16217 -58944,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F,0,0.09020961,23268 -58945,Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cs2)cc1,0,0.3005486,9863 -58948,O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCC(F)(F)F,0,0.14615883,20232 -58965,Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C)s2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.58511055,1869 -58977,Cn1cccc1CC(=O)NNC(=O)Nc1cccc(Cl)c1,0,0.26699805,11755 -58983,O=C(NCc1ccccc1Cl)c1ccccc1CCc1ccccc1,0,0.27149782,11480 -58990,COc1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)cc1[N+](=O)[O-],0,0.20615098,15902 -59010,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-],0,0.2890351,10491 -59022,CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.23738286,13754 -59024,O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.15301119,19775 -59034,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCC#N,0,0.35961935,7178 -59036,CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc(C)c1CC,0,0.3776775,6523 -59040,COc1ccccc1N1CCN(CC(=O)Nc2sccc2C#N)CC1,0,0.21542329,15236 -59045,COC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.36763275,6874 -59053,Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Cl)c1,0,0.30175367,9796 -59066,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.2060155,15917 -59071,CCC(C)n1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O,0,0.17020497,18513 -59076,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1OC,0,0.18716654,17319 -59084,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.5080803,3036 -59107,Cc1ccc(-n2c(NN)nc3ccccc3c2=O)c(C)c1,0,0.5334256,2610 -59113,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)c2)c(C)c1,0,0.24383748,13292 -59128,Cc1ccc(C)c(NC(=O)Cc2csc(-c3ccccc3)n2)c1,0,0.48142636,3612 -59129,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O,0,0.28478995,10720 -59145,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3,0,0.36601055,6930 -59149,Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CC(=O)O,0,0.54450953,2403 -59211,S=c1[nH]cc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.389255,6131 -59216,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1,0,0.67108893,957 -59228,CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2sccc2C#N)ccc1Cl,0,0.43823388,4618 -59236,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl,1,0.23975354,13582 -59239,Cc1cc(NC(=O)/C=C/c2ccc(F)cc2)n(-c2nc3ccccc3[nH]2)n1,0,0.8495906,146 -59243,O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.13387781,21021 -59250,CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.3673001,6886 -59257,O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.29656094,10084 -59266,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1,0,0.38338766,6345 -59272,CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1)C(C)C,0,0.3149507,9077 -59279,CNC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.50664467,3063 -59282,CN(C)P(=O)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.36991528,6793 -59299,Brc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1,0,0.27065003,11544 -59312,Cc1cccc(Nc2nc3ccccc3s2)c1C,0,0.61094064,1559 -59316,CC(=O)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.19839211,16474 -59344,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc(F)c2)c1,0,0.5362523,2563 -59353,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2,0,0.12199931,21801 -59398,CCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.320008,8829 -59401,CCc1cccc(C)c1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.21534768,15241 -59403,COc1ccc(C(N)=S)c(OC)c1,0,0.32939762,8394 -59408,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.065619454,23892 -59418,CCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1CC,0,0.35232195,7444 -59419,COc1ccccc1NS(=O)(=O)c1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.34178898,7849 -59446,Cc1cccc(/C=N/NC(=O)NC2CCCCC2)c1,0,0.34610426,7677 -59458,CCCCN(C)c1cnn(CC(=O)OC)c(=O)c1Cl,0,0.7622315,409 -59499,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(N)(=O)=O)c1,0,0.56099653,2181 -59506,C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1,0,0.12139186,21839 -59511,Cc1ccc2nc(=O)c(NNc3ccccc3)cnc2c1,0,0.437581,4635 -59518,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.3089111,9407 -59527,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.14608358,20239 -59530,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.30558407,9578 -59532,CC1CC(C)CN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)C1,0,0.065235674,23897 -59550,Cc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)ccc1[N+](=O)[O-],0,0.55184853,2302 -59568,C=CCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1,0,0.19788548,16508 -59576,Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1,0,0.50845927,3028 -59581,Cc1ccccc1-n1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O,0,0.47844917,3686 -59588,Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,0,0.2662235,11805 -59592,COC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F,0,0.46562776,3981 -59599,Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)cc1S(=O)(=O)N(C)C,0,0.71422887,655 -59600,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.16797566,18685 -59616,CCOC(=O)c1sc(NC(=O)Nc2ccc(F)cc2)nc1C,0,0.3202831,8819 -59617,CCOC(=O)c1sc(NC(=O)Nc2ccccc2F)nc1C,0,0.23563203,13862 -59619,COc1ccc(C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(c3ccccc3)C2)cc1,0,0.72767884,574 -59665,COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(OC)c1OC,0,0.8045789,252 -59676,Cc1ccc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)cc1,0,0.53296393,2615 -59695,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ccccc2)cc1,0,0.211199,15540 -59707,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2n1,0,0.28312194,10825 -59715,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1,0,0.45533946,4197 -59736,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCC2CCCO2)cc1,0,0.5964618,1730 -59754,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1,0,0.16296872,19040 -59762,COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1,0,0.28989723,10432 -59782,CCOc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,0,0.61076546,1563 -59792,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccccc1,0,0.13681275,20840 -59809,CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F,0,0.54390615,2417 -59815,O=C(CSc1ncnc2scc(-c3ccccc3)c12)NCc1ccc2c(c1)OCO2,0,0.31801298,8934 -59823,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.2928019,10296 -59830,COc1ccc(NC(=O)c2cccc(C#N)c2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.41053984,5456 -59836,COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2F)cc1OC,0,0.5326373,2625 -59850,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.32032794,8817 -59853,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(NCCCO)c1ccccc1,0,0.2936537,10260 -59867,CC(C)CNC(=O)c1oc2ccccc2c1COc1ccccc1,0,0.3338105,8191 -59874,NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.14430927,20366 -59875,COc1cccc(CC(=O)Nc2nc(-c3cccnc3)cs2)c1,0,0.29801762,10003 -59877,Cc1sc2nc(-c3cccnc3)nc(Cl)c2c1-c1ccccc1,0,0.8326919,187 -59878,Cc1cc(C)c(NC(=O)C(C)OC(=O)c2cc(Br)c(Br)s2)c(C)c1,0,0.43538386,4702 -59884,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccccc1,0,0.28349876,10800 -59889,CC(C)c1ccccc1NC(=S)NCc1ccccc1F,0,0.34143668,7863 -59895,CCc1cccc(CC)c1NC(=S)NC(C)c1ccccc1,0,0.33448124,8156 -59904,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2,0,0.5153236,2911 -59912,O=c1cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2sccn12,0,0.4307578,4828 -59934,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc[nH]1,0,0.13133655,21191 -59944,CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C,0,0.62614036,1404 -59951,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc(C#N)c2)c1,0,0.17343768,18287 -59958,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.5267293,2721 -59962,Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(=S)NCC1CCCO1,0,0.45279193,4259 -59980,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.15482919,19626 -60017,CN(C)CC(C)(C)CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.1921694,16949 -60020,O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,0,0.23331538,14009 -60021,CCN(CC)S(=O)(=O)c1cccc(N=NC2=C(O)CCCC2=O)c1,0,0.32406294,8649 -60027,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)c1,0,0.48442104,3534 -60038,Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)O,0,0.46078777,4081 -60042,Cc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1S(=O)(=O)N1CCCCC1,0,0.13310465,21060 -60045,O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.26258314,12043 -60048,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.38295195,6367 -60050,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)nc1,0,0.648327,1170 -60052,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1,0,0.15006779,19956 -60054,O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.37545112,6607 -60065,COc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1O,0,0.6933481,797 -60075,CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12,0,0.3148567,9079 -60078,O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.31521505,9067 -60082,CN(C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.59510815,1750 -60094,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.28541258,10682 -60100,O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc21,0,0.35795194,7238 -60103,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc12,0,0.26921496,11613 -60104,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.21451496,15304 -60134,CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2)c1,0,0.14127025,20564 -60143,CCOC(=O)N1CCC(=NNC(=O)c2ccc(O)cc2)CC1,0,0.36056975,7138 -60164,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1,0,0.5154019,2908 -60168,O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.45989868,4091 -60171,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)c1,0,0.2988888,9945 -60177,N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2)c1=O,0,0.5443341,2412 -60186,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1,0,0.27038378,11559 -60194,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC2CCCC2)cc1,0,0.06509839,23900 -60199,CCC1CCCCN1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.22616236,14494 -60201,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3ccccc3c2)c1,0,0.4963799,3270 -60204,O=C(c1cnn(C(=O)COc2ccc(Cl)cc2)c1)c1ccccc1O,0,0.18861511,17199 -60227,O=C(/C=C/c1ccco1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.389702,6118 -60234,CC(C)n1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.4020124,5699 -60244,CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.35467598,7355 -60246,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1,0,0.4213571,5116 -60263,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(F)cc1F,0,0.34304056,7802 -60271,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C,0,0.27227056,11450 -60294,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)CC1,0,0.1543401,19665 -60301,COc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.14947529,20005 -60304,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.19183473,16972 -60309,COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-],0,0.30543885,9582 -60319,O=C(CC1Sc2ccccc2NC1=O)OCc1cc(=O)oc2cc(O)ccc12,0,0.4533224,4243 -60329,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ncc(Cl)cc1Cl,0,0.33531803,8115 -60340,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1,0,0.3726992,6689 -60345,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S,0,0.26472,11904 -60348,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.2859544,10657 -60354,COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.30930877,9387 -60369,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.19957867,16390 -60385,Cc1cnc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cn1,0,0.19712742,16570 -60425,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.15308022,19765 -60427,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1,0,0.25843862,12320 -60428,CC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1,0,0.12163808,21819 -60430,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)c1,0,0.62656325,1400 -60448,O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.24352816,13318 -60455,COc1cc(OC)cc(C(=O)NNC(=O)c2ccccc2Br)c1,0,0.41523132,5292 -60515,CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31610918,9020 -60529,COC(=O)c1ccc(CSc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1,0,0.19449043,16755 -60547,Cc1ccc2nc(CSc3nnc(Nc4ccccc4F)s3)cc(=O)n2c1,0,0.27752775,11143 -60567,Cc1ccc(NC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.23806258,13701 -60574,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)cc3)n(-c3ccccc3)n2)cc1C,0,0.37648934,6565 -60598,CCOC(=O)Nc1ccc2c(COC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1,0,0.35239848,7438 -60611,Cc1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c(C)c1,0,0.41646358,5257 -60622,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c(O)[nH]c2ccccc12,0,0.492734,3348 -60631,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2O)CC1,0,0.3191417,8875 -60632,N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2nccs2)c1=O,0,0.45429116,4220 -60633,COc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1,0,0.57363975,2017 -60643,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.06178375,23945 -60649,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccccc2)ccc1C,0,0.23192057,14112 -60663,COc1ccc(NC(=S)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)cc1,0,0.6581005,1074 -60676,Cc1sc2nc(CSc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)[nH]c(=O)c2c1C,0,0.3626961,7073 -60677,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.14737467,20149 -60681,COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.36743516,6880 -60687,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.32784313,8465 -60706,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(C(F)(F)F)c1,0,0.3131477,9178 -60715,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.1937315,16824 -60730,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2[nH]1,0,0.20899425,15706 -60734,O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.4617829,4060 -60757,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.2316564,14133 -60766,COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2,0,0.22607249,14497 -60769,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)O)cc1,0,0.20280863,16137 -60772,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc(OC)cc2)c1,0,0.42787188,4909 -60783,CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)ccc1O,0,0.45859006,4115 -60801,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.15781803,19406 -60812,O=C(c1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n(Cc2ccc(Cl)cc2)c1)c1cc(F)ccc1O,0,0.27920964,11032 -60817,COc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.3306468,8337 -60827,CCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.65701455,1085 -60833,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14315419,20442 -60842,COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1Cl,0,0.37099862,6753 -60844,O=C(Cc1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.32858157,8432 -60890,COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1,0,0.45148638,4298 -60930,Cc1cc(C)n(C(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.09746103,23012 -60951,CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.32177383,8744 -60954,Cc1cn(S(=O)(=O)c2cc(Br)ccc2Br)cn1,0,0.35703814,7267 -60956,CSc1cccc(NC(=O)CCC(=O)O)c1,0,0.11775332,22034 -60959,COC(CNC(=O)C1CCCCC1C(=O)O)OC,0,0.1239978,21673 -60975,COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.61205435,1542 -60999,CC(C)CCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.11659485,22092 -61007,CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.28263512,10850 -61045,COc1ccccc1N1C(=O)C2C(c3ccccc3F)NN(C(=O)c3ccc(C)cc3)C2C1=O,0,0.2887728,10508 -61054,Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)n1,0,0.13204943,21138 -61059,COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1OC,0,0.7531655,439 -61065,CC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(SC)n1,0,0.29187557,10333 -61101,COc1ccc(CC(=O)Nc2cccc(C)n2)cc1OC,0,0.33245313,8260 -61106,CCOc1ccccc1C(=O)Nc1cnn(Cc2ccc(F)cc2)c1,0,0.38328627,6348 -61118,Cc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1,0,0.1843724,17515 -61127,COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1,0,0.5405584,2472 -61131,Cc1ccc(CNC(=O)N2CCN(C)CC2)cc1,0,0.20359714,16087 -61149,O=C(/C=C/c1ccc(F)cc1)NCc1ccco1,0,0.2926008,10302 -61150,CCN(C(=O)c1cccc(Br)c1)c1ccccc1,0,0.29266712,10298 -61152,CC(C)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.61074704,1565 -61154,CC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.3868016,6227 -61160,CC(C)OCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.53969413,2495 -61174,COc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,0,0.4645869,4001 -61203,C/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(C)o1,0,0.5424206,2448 -61225,CCc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.6924478,806 -61241,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.35925362,7192 -61246,Cc1cccc(C)c1NC(=O)c1sc(Cl)nc1C,0,0.4261094,4961 -61262,COc1cc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(Br)c1O,0,0.6837095,867 -61268,Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O,0,0.37343952,6666 -61276,COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC,0,0.1746684,18216 -61299,O=[N+]([O-])c1ccc(N2CCC(O)CC2)nc1,0,0.22311357,14706 -61301,CCCCC(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.2842263,10754 -61302,CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1,0,0.46063244,4085 -61317,CSc1ncc(F)c(N(CCO)CCO)n1,0,0.23175219,14128 -61320,Cc1ccc(C=Nc2cc([N+](=O)[O-])ccc2C)s1,0,0.6324737,1338 -61333,CC1CCCCN1S(=O)(=O)c1cnc(Cl)c(Br)c1,0,0.15130448,19883 -61364,CC(C)[C@H]1CC[C@@H](C)C(C(=O)c2ccccc2)C1=O,0,0.18670946,17351 -61369,COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CC(C)OC(C)C2)cc1,0,0.4241766,5019 -61381,CS(=O)(=O)N(CC(=O)N/N=C/c1ccco1)c1ccccc1Br,0,0.35285854,7419 -61392,CCn1ncc(Br)c1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1,0,0.47441587,3780 -61414,Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,0,0.22018483,14919 -61420,CN(C)/C=C(\C(=O)c1ccc(F)cc1F)c1nnnn1-c1ccccc1,0,0.5530375,2285 -61447,O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl,0,0.40916514,5503 -61450,Cc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.2481993,13000 -61461,O=C(NNC(=S)NC1CCCCC1)c1cccs1,0,0.2615609,12114 -61484,C=CCOc1ccc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC,0,0.28765938,10561 -61495,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1,0,0.255652,12488 -61502,CCOC(=O)c1c[nH]c(=O)c(Br)c1O,0,0.2980044,10004 -61508,COc1cccc(C=Nc2ccc(C)c(F)c2)c1O,0,0.628812,1375 -61519,COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13380438,21024 -61522,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.24037537,13541 -61526,Cc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F,0,0.23900911,13629 -61538,Cc1c(C(=O)N(C)C)c2ccc(Cl)cc2n1O,0,0.4221213,5089 -61565,Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c(=O)n(-c2ccccc2)n1C,0,0.22553295,14534 -61577,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.16925582,18586 -61587,Cc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(C)c1,0,0.48244107,3583 -61588,O=C1C2CC=CCC2C(=O)N1Cc1ccccc1Cl,0,0.16187039,19137 -61591,COCCCNC(=O)NC(=O)c1ccccc1,0,0.20931236,15680 -61614,CC(C)(C)C(=O)NC(=S)N1CCOCC1,0,0.29933232,9937 -61631,Cc1cc([N+](=O)[O-])ccc1NC1CCCC1,0,0.3216771,8751 -61642,Cc1ccc(OC(=O)c2sc(Cl)nc2C)cc1C,0,0.36183047,7096 -61643,Cn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.084507786,23434 -61684,CC/C(=N/NC(=O)CCC(=O)Nc1ccccc1OC)c1ccccc1,0,0.268675,11646 -61691,CC(C)(C)c1nc(C(C)(C)C)c(Br)c(=O)[nH]1,0,0.21603887,15190 -61729,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3)n2)n1,0,0.4092238,5500 -61742,CC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1,0,0.283287,10812 -61744,O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)c([N+](=O)[O-])c1,1,0.6964491,779 -61745,Cn1nc(C(=O)NC(C)(C)C)c2ccccc21,0,0.21380273,15342 -61749,CC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.5391887,2508 -61765,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccco2)cc1,0,0.5679506,2108 -61778,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,0,0.19246486,16924 -61800,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,0,0.11260355,22310 -61825,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,0,0.6872289,842 -61837,CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Cl)c1,0,0.40172845,5706 -61843,Cc1cc(-c2ccccc2)nc(Cl)c1C#N,0,0.49962524,3207 -61858,C=CCn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.36360762,7036 -61861,Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2C)cs1,0,0.32610923,8546 -61883,CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCC(C)C)c(OC)c1,0,0.20479538,16003 -61898,CCN(CC)c1ccc(N=Cc2c(C)[nH]c3ccccc23)cc1,1,0.82127905,208 -61917,CC(C)=NOc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1,1,0.4730123,3812 -61932,CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.47503334,3761 -61938,CNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C,0,0.66040456,1053 -61990,C/C(=N/NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,0,0.4109715,5440 -62043,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1,1,0.67713696,912 -62053,CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1,1,0.50381136,3127 -62058,CCCCNC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.29347742,10268 -62062,CN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21,0,0.7057113,711 -62074,CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCCC)c(OC)c1,0,0.14124809,20566 -62094,C=CCOc1ccc2nnc(C)n2n1,0,0.2766629,11204 -62104,Cc1cccc(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.24776207,13035 -62130,Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F,0,0.37658066,6562 -62138,Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-],0,0.3213469,8770 -62149,NNC(=O)c1ccc(Cn2cc(Br)cn2)cc1,0,0.3914011,6058 -62165,CC(C)(C)C(=O)N1CCC[C@@]1(CO)C(=O)O,0,0.1877424,17266 -62167,CCCc1nn(C)c(C(=O)Nc2ccccc2)c1Cl,0,0.32449046,8623 -62181,O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC1,0,0.2771557,11171 -62195,CCCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.29098353,10375 -62217,Cc1cccc(C(=O)N/N=C/c2cc(Br)c(Br)o2)c1,0,0.6297399,1363 -62255,O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1,0,0.31065193,9312 -62269,CCC(C)(C(=O)Nc1ccccc1C)N(C(=O)CNC(C)=O)c1ccccc1C,0,0.2534082,12654 -62280,CCOC(=O)c1cn(Cc2cccc(C)c2)nn1,0,0.17073178,18474 -62286,CC1(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1(Br)Br,1,0.6832208,872 -62306,CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(OC)cc2)cc1,0,0.48335123,3557 -62314,CCCc1nn(C)c(C(=O)Nc2ccc(C)c(C)c2)c1Cl,0,0.45546293,4196 -62334,Cc1cc(N2CCCCC2)nc(N)n1,0,0.2852589,10695 -62346,COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC,0,0.6912174,815 -62354,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1,0,0.47136906,3848 -62378,CN(C)C(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,0,0.4574872,4142 -62381,Cc1sc(N/N=C/c2ccco2)nc1-c1ccccc1,0,0.68256867,877 -62383,O=C(N/N=C\c1ccc(Br)cc1)c1ccc(Cn2cccn2)o1,0,0.5925164,1785 -62388,CCOC(=O)CSC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C,0,0.34042692,7900 -62391,CC(=O)Nc1ccc(OC(=O)COc2ccc(Br)cc2)cc1,0,0.21138148,15527 -62404,COc1ccccc1NC(=O)C(=N\O)/C(C)=N/O,0,0.3454383,7694 -62409,CC(N)=Nc1ccc([N+](=O)[O-])cc1,0,0.35552856,7326 -62435,COc1ccc2nc(C)c(C(=O)NN)cc2c1,0,0.3552851,7335 -62482,CC(C)(C)C1=C(C#N)C(c2cccnc2)C(C#N)=C(N)O1,0,0.558546,2211 -62506,Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1Br,0,0.20374277,16082 -62514,O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1,0,0.37310573,6672 -62547,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,0,0.30026117,9878 -62550,N=C1C(=O)OCC1c1ccccc1NC(=O)c1ccccc1,0,0.4995893,3209 -62577,CC(=O)N(c1ccccc1)C1CCCC1,0,0.25798976,12351 -62597,COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl,0,0.76876384,386 -62623,O=C(NC(=S)NC1CCCC1)c1ccccc1Br,0,0.3313241,8304 -62631,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.09939507,22927 -62638,Cc1c(NC(=O)c2ccccc2)cccc1[N+](=O)[O-],0,0.38610953,6254 -62648,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1OC,0,0.1830283,17605 -62660,CCOC(=O)C1C(C)=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1,0,0.40232265,5689 -62674,COc1ccc(CN(C)Cc2ccccc2)c(OC)c1OC,0,0.40139705,5715 -62682,C/C(=N\N(C)C)C1=C(O)c2ccccc2C1=O,0,0.56530344,2138 -62685,CCOc1ccc(C(=O)N/N=C(/C)C2C(=O)c3ccccc3C2=O)cc1,0,0.60109586,1685 -62700,CCOC(=O)c1cc(C)nn1-c1nc(Cl)cc(OC)n1,0,0.81519324,219 -62702,CCc1cc2c(=O)n(CC(C)C)cnc2s1,0,0.30942887,9380 -62709,Clc1cccc(OCCCN2CCCC2)c1Cl,0,0.29079345,10386 -62718,COC(=O)C1=NN[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccccc1,0,0.15495911,19612 -62749,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,0,0.23277031,14052 -62760,CCN1C(=O)C(F)(CC)C(=O)c2ccccc21,0,0.32460424,8619 -62761,CS/C(=N\N(C)C(N)=O)c1ccccc1,0,0.3769022,6549 -62769,CSc1cnc2c(=O)n(C)c(=O)[nH]c2n1,0,0.34153956,7858 -62786,CCOC(=O)c1cn(Cc2c(C)c(C)c(C)c(C)c2C)nn1,0,0.32915467,8407 -62790,Cc1ccc2occ(-c3nn[nH]n3)c(=O)c2c1,0,0.33289465,8236 -62853,Cc1ccccc1N1CCN(c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1,0,0.28311795,10826 -62868,Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.24157467,13448 -62871,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.29362974,10261 -62896,Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1,0,0.4909563,3386 -62928,CCOC(=O)c1csc(NNC=O)n1,0,0.2592349,12261 -62937,CCn1c(-c2cc(-c3cc(C)ccc3C)nc3ccccc23)n[nH]c1=S,0,0.5624298,2165 -62952,O=C(NNC(=S)Nc1ccc(F)cc1)C1CC1c1ccc(Cl)cc1,0,0.40956,5492 -62959,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.20394546,16066 -62966,CCOC(=O)c1cc(C(=O)n2cc(Cl)cn2)nn1C,0,0.13318746,21053 -62984,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.52359444,2777 -62989,COc1cc2cnc(Cl)nc2cc1OC,0,0.4809557,3624 -63000,CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.20394324,16067 -63006,Cc1cnc2cc([N+](=O)[O-])ccc2n1,0,0.15756182,19430 -63050,Cc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccccc3)c2c1,0,0.26836705,11664 -63110,CCOc1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)c([N+](=O)[O-])c1,0,0.7906968,300 -63112,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C,0,0.3119073,9247 -63119,CCOC(=O)c1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1,0,0.39269677,6012 -63121,O=C(NN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12,0,0.5328833,2617 -63135,Cc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.20767954,15789 -63148,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,0,0.26109543,12139 -63162,Cc1c(Cl)ccc(S(=O)(=O)N2CCN=C2c2ccccc2)c1Cl,0,0.5278416,2706 -63164,Cc1ccc(S(=O)(=O)/N=S(\C)C(C)C)cc1,0,0.33077705,8325 -63172,CCc1ccc(OCC(=O)N/N=C\c2ccco2)c([N+](=O)[O-])c1,0,0.48779893,3449 -63200,CN(C)c1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1,0,0.5778378,1962 -63203,CCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-],0,0.6962149,781 -63214,COc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(C)(C)C)cc2)c1,0,0.20863837,15730 -63216,O=C(Nc1ccccc1)c1cnc2ccccc2n1,0,0.29401588,10237 -63219,CC(=O)NC(C(=O)c1ccccc1)C(=O)c1ccccc1,1,0.24481867,13222 -63229,Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1,0,0.5025195,3154 -63231,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2)cc1,0,0.2625348,12050 -63239,CCNS(=O)(=O)c1ccc2c(c1)NCC2,1,0.17323928,18299 -63273,COc1coc(C(O)C[N+](=O)[O-])cc1=O,0,0.26698813,11757 -63328,COc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.26121363,12133 -63340,COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C,0,0.45567676,4191 -63345,CCSc1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.14455979,20349 -63347,CCCCCCCCNC(=O)c1cnsn1,1,0.18247925,17652 -63376,CCCCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.33366698,8196 -63379,CC(=O)c1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.33518344,8121 -63416,CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.3234356,8675 -63422,COc1ccc(C(=O)NCCCCCC(=O)N/N=C/c2ccco2)cc1OC,0,0.25363588,12632 -63424,O=C(Nc1cccnc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.5927301,1779 -63446,CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.10876169,22493 -63448,COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC,0,0.6695083,969 -63462,C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc(N)c1,0,0.48297888,3564 -63477,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C)cc1,0,0.3341219,8176 -63480,COc1ccc(/C=N/NS(C)(=O)=O)c(OC)c1,0,0.4402366,4571 -63481,COc1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1,0,0.48013294,3646 -63488,Cc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1C,0,0.47660965,3732 -63489,Cc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.24699162,13081 -63491,CCn1ncc(CNC(=O)C2(C)CC2(Br)Br)c1C,0,0.19548431,16687 -63497,Cc1csc(NC(=O)C(F)(F)F)n1,0,0.20556276,15949 -63503,C#CCCCc1nc2ccccc2c(=O)n1N,0,0.22094853,14865 -63507,Cc1nc2ccccc2cc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.5702746,2071 -63511,COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1,1,0.48940915,3416 -63536,CCn1ncc(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.3355796,8100 -63590,CCCC1CCC(=C(C#N)C(N)=O)CC1,0,0.28584257,10664 -63605,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C,0,0.1228939,21751 -63614,Cc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1,0,0.43376747,4743 -63618,Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1Br,0,0.21301456,15388 -63631,CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12,0,0.14195335,20518 -63637,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1,0,0.524257,2765 -63646,Cc1cccc(C(=O)NNC(=O)c2cccc(C)c2)c1,0,0.30488178,9616 -63652,Cc1scc(C(=O)O)c1-c1c(C(=O)O)csc1C,0,0.1506517,19914 -63659,O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccccc2Br)cc1,0,0.66918623,972 -63660,COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.14185432,20525 -63661,Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1ccc(O)cc1,0,0.78112185,333 -63677,CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(C)(=O)=O)CC1,0,0.30280003,9730 -63680,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(O)cc1,0,0.19190365,16970 -63689,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)O)c([N+](=O)[O-])cc1OC,0,0.26692048,11764 -63690,Cc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.19426718,16779 -63697,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)nc1,0,0.32129207,8774 -63710,CNc1ncc(Cc2ccccc2)s1,0,0.34833008,7585 -63719,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cncc(Br)c1,0,0.45234433,4282 -63724,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCO,0,0.25089964,12818 -63733,NC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.82267183,203 -63741,Nn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.36593953,6935 -63805,Cc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.58334386,1897 -63813,CC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C,0,0.38212693,6395 -63862,COCCNC(=S)Nc1ccc2nsnc2c1,0,0.3366875,8053 -63883,C=CCc1cc(OC)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC,0,0.060930215,23960 -63896,Cc1cc(OCC(=O)NCc2ccccn2)cc(C)c1Br,0,0.2554623,12501 -63913,Cc1cccc(NC(=S)NCCN2CCOCC2)c1C,0,0.20622665,15897 -63925,Cc1ccc(NC(=S)NN2CCN(C)CC2)c(C)c1,0,0.23235612,14080 -63935,COc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1,0,0.60223305,1668 -63946,COc1ccc(OCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.19232494,16936 -63956,CCOCCCNC(=S)NCCc1ccccc1,0,0.4123387,5405 -63960,COc1ccc(NC(=S)NCc2cccs2)c(OC)c1,0,0.22530626,14555 -63970,Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1Cl,0,0.15520054,19595 -63974,O=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12,0,0.60081124,1687 -63998,COc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.24200295,13414 -64010,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1,0,0.2642507,11937 -64030,Cc1cc(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.37398428,6646 -64041,Cc1cccc(C(C)(C)C)c1OCCOCCN1CCCC1,0,0.15140332,19878 -64045,C=CCNC(=S)NCc1cccnc1,0,0.24412857,13270 -64054,COc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.16356276,18995 -64059,Clc1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.34932888,7547 -64068,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.15711042,19456 -64075,CC(C)(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1,0,0.34618106,7676 -64095,S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.25097838,12814 -64120,Cc1cccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.42150953,5112 -64121,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(O)c(C)c2=O)cc1,0,0.4683911,3921 -64156,Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])o2)n1,1,0.94069636,19 -64157,C=CCNC(=S)NCC1COc2ccccc2O1,0,0.23595908,13847 -64167,C=CCNC(=O)C(=O)NCCOc1ccccc1Cl,1,0.29286888,10292 -64183,Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1C,0,0.38676864,6228 -64186,COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC,1,0.8056228,245 -64192,CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.19829716,16480 -64198,Cc1ccccc1OCCNC(=O)c1ccc2ccccc2n1,0,0.44817525,4375 -64208,COC(=O)COc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.24105927,13502 -64211,COc1ccc(NC(=O)c2cc(Br)ccc2Cl)c(OC)c1,0,0.46340433,4023 -64243,CCN(CC)C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1,0,0.2421898,13405 -64269,COc1ccccc1NC(=S)N1CCCC1,0,0.12892236,21359 -64279,Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1C(=O)N(C)C,0,0.23991404,13563 -64285,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.23000489,14253 -64288,COC(=O)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.1797863,17853 -64289,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2)CC1,0,0.26047337,12180 -64295,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1OC,0,0.6343298,1312 -64305,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.13577639,20916 -64326,Cc1ccccc1NC(=S)NCc1ccccc1,0,0.3870745,6212 -64328,COC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.24471252,13229 -64334,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1,0,0.409781,5484 -64353,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1,0,0.3050553,9602 -64355,COc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1,0,0.47376028,3792 -64373,COc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3ccccc3n2)cc1OC,0,0.3443068,7754 -64414,Cc1cc(C)n(-c2ccc(C)c(Cl)c2)n1,0,0.44677347,4409 -64420,COc1ccc(OC)c(NC(=S)NCc2cccs2)c1,0,0.22729334,14426 -64421,COc1cc(NC(=S)NCCN2CCOCC2)cc(OC)c1,0,0.23515666,13890 -64426,COc1ccccc1NC(=S)NCc1cccs1,0,0.35283646,7421 -64428,Cc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.2668934,11766 -64443,COc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br,0,0.37887213,6496 -64446,Cc1nc(N2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-],0,0.32681808,8508 -64503,Cc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1,0,0.49854916,3224 -64521,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C,0,0.39285657,6004 -64540,Cc1cccc(/C(N)=N/OC(=O)c2ccc(F)cc2)c1,0,0.35283777,7420 -64542,COC(=O)c1cn(C(=O)c2ccc(C)c(C)c2)c2ccccc12,0,0.473442,3798 -64591,CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.4705062,3861 -64617,COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cccs1,0,0.5094563,3007 -64620,Cc1cccc(OCCOC(=O)Nc2ccccc2)c1,0,0.32190692,8737 -64621,COC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.22119243,14851 -64637,COc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,0,0.6710722,958 -64639,CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.25767428,12377 -64645,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccncc1,0,0.30772778,9460 -64646,CC(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.2596622,12228 -64650,CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1,0,0.48069927,3631 -64673,COCCNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.23793212,13712 -64691,CC(C)CN(CC(C)C)C(=O)CCCC(=O)N(CC(C)C)CC(C)C,0,0.22126992,14847 -64705,O=C(Nc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.34106812,7875 -64719,O=C(NC1=NCCS1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.54330707,2426 -64724,O=C(/C=C/c1ccc(Br)cc1)NCc1cccs1,0,0.22851345,14352 -64739,Cc1cccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)c1,0,0.18149538,17730 -64745,CC(C)CC(=O)N1CC(C)N(C(=O)CC(C)C)CC1C,0,0.18536586,17446 -64750,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br,0,0.3760021,6581 -64751,COC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.20977755,15637 -64762,C#CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O,0,0.56050795,2188 -64769,O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.38855585,6155 -64822,C=CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(C)(=O)=O,0,0.3462103,7674 -64848,CCOC(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)nc1C,0,0.25895625,12287 -64867,CCN(CC)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.122320145,21785 -64885,CCCN(CCC)C(=O)CCSCCC(=O)N(CCC)CCC,0,0.1666228,18782 -64915,Cc1oc2c(C)c(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O,0,0.35576805,7315 -64918,COc1ccc(CCC(=O)NC(C)C)cc1,0,0.2545105,12568 -64921,Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C(=O)N(C)C,0,0.5205902,2820 -64926,O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1,0,0.32022458,8821 -64958,O=[N+]([O-])c1cccc(Cl)c1N1CCOCC1,0,0.31410494,9127 -64979,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1Br,0,0.38964882,6120 -65018,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,0,0.39301994,5998 -65019,COc1cc(/C=C/C(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.28265303,10848 -65026,COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1,0,0.5266285,2722 -65032,Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.29676953,10070 -65037,OCCNC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.38050973,6440 -65038,Cc1ccccc1/C=N/N1CCN(c2ccccc2)CC1,0,0.27657256,11209 -65039,COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1,0,0.27895808,11053 -65046,COc1ccc(CCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.28838134,10531 -65062,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,0,0.25600448,12468 -65063,CC(C)c1ccc(-c2nnc(N)s2)cc1,0,0.3074134,9477 -65078,O=C1CC(c2ccccc2Cl)CC(O)=C1C=Nc1ccccc1,0,0.59591717,1739 -65116,CC(=O)Oc1ccc(-c2cccc(C(=O)NCCCO)c2)cc1,0,0.25633323,12445 -65132,Cc1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C,0,0.5605524,2187 -65159,Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1,0,0.5396904,2496 -65166,CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.42413387,5021 -65175,CCOC(=O)C1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1,0,0.39381102,5977 -65177,COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.67721224,911 -65215,CCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(C)C2=S)cc1,0,0.5564982,2239 -65216,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC,0,0.24265933,13377 -65220,C=CCNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.24097395,13507 -65256,COc1ccc(NC(=O)CC(C)c2ccccc2)c([N+](=O)[O-])c1,0,0.28335348,10806 -65267,O=C(/C=C\c1ccco1)Nc1cc([N+](=O)[O-])ccc1F,1,0.5837714,1886 -65277,COC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1,0,0.21589346,15203 -65287,COCC(C)NC(=O)Cc1ccc(F)cc1,0,0.3064773,9532 -65293,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.27340055,11389 -65316,Cc1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.41891155,5184 -65320,COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.20526288,15967 -65340,CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,1,0.115809135,22136 -65341,Cc1ccc(-n2nnc(-c3nccn3C)n2)cc1,0,0.32662728,8521 -65349,COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.30966008,9368 -65358,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.1569398,19469 -65361,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.14216512,20505 -65387,Clc1ccc(-n2nnc(-c3nccs3)n2)cc1Cl,0,0.5103028,2994 -65398,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCC(=O)O,0,0.16023539,19258 -65405,O=C(O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.32704422,8501 -65427,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)O,0,0.15767068,19420 -65432,C[C@@H](C(=O)O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.30350423,9691 -65449,COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.30966008,9369 -65464,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1,0,0.09826421,22982 -65471,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.19136465,17008 -65477,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1,0,0.43725327,4648 -65482,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.121059924,21859 -65485,CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1,0,0.1373535,20808 -65495,C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.2171588,15113 -65497,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.15247221,19818 -65500,C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.21842147,15039 -65514,Brc1ccccc1-n1nnc(-c2cccnc2)n1,0,0.3082161,9438 -65540,Fc1ccc(-n2nnc(-c3ccnc4ccccc34)n2)cc1,0,0.5560382,2244 -65588,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.14889792,20038 -65589,CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.2107951,15569 -65605,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1,0,0.20321918,16106 -65613,O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O,0,0.78768873,313 -65645,O=C(O)c1cccc(CSc2ncn[nH]2)c1,0,0.07033268,23820 -65658,O=C1NC(SCCCF)=N/C1=C/c1ccc(-n2cncn2)cc1,0,0.34770316,7610 -65667,COc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1,0,0.26903597,11624 -65672,COC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.2259236,14513 -65684,CCOC(=O)C1=NOC2C3CC(C12)C1C(=O)N(CCc2ccc(OC)c(OC)c2)C(=O)C31,0,0.13154276,21176 -65689,COc1cc(NC(=O)CSCC(=O)Nc2cc(OC)cc(OC)c2)cc(OC)c1,0,0.32872665,8424 -65702,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)c1ccccc1,0,0.3148138,9080 -65708,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(Cl)cc2)n1,0,0.53159916,2638 -65738,COc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.28359315,10797 -65754,COc1ccc(-c2nc3c(n2O)CCc2c-3no[n+]2[O-])cc1,0,0.48228973,3589 -65774,CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1,0,0.08557152,23407 -65778,CC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O,0,0.25433645,12583 -65795,Cn1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(=O)n(C)c1=O,0,0.029534398,24114 -65800,Cc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1,0,0.1837056,17557 -65822,CCCc1nc(SCC(=O)Nc2nnc(SCC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.10448089,22690 -65823,O=c1c2nnn(-c3ccccc3)c2ncn1C/C=C/c1ccccc1,0,0.5076558,3047 -65861,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.19935738,16406 -65863,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.18881242,17186 -65865,CC(=O)Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)s1,0,0.14247186,20481 -65879,Cc1ccc(N/C=C/c2onc(C)c2[N+](=O)[O-])cc1,0,0.6499953,1160 -65906,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1c[nH]c2ccccc12,0,0.16755702,18717 -65914,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)cc1,0,0.266984,11758 -65931,CCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.120512985,21891 -65936,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1C,0,0.5078556,3040 -65941,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1,0,0.17129973,18443 -65945,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.32684365,8507 -65953,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1,0,0.1702659,18511 -65958,O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(F)cc1,0,0.43130448,4809 -65979,NC1=NC(=O)S/C1=C\c1ccc(F)cc1,0,0.51362735,2926 -65983,Cc1ccc(C(=O)NCCNS(C)(=O)=O)cc1,0,0.25289348,12702 -66001,CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(CC)s3)nn2)cc1,0,0.25482267,12542 -66009,Cc1nnc(SCC(=O)Nc2nccs2)n(N)c1=O,0,0.121751145,21813 -66017,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccc(F)cc1Cl,0,0.1379546,20774 -66028,COc1cccc2sc(NNC(=O)C3=COCCO3)nc12,0,0.5543876,2264 -66039,Cc1cc(NC(=O)CSc2nnc(C)c(=O)n2N)no1,0,0.16321038,19028 -66042,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)s1,0,0.44600362,4432 -66047,O=C(COc1ccccc1)NCc1n[nH]c(=S)n1-c1ccccc1,0,0.20637453,15884 -66072,O=c1[nH]c(SCc2ccccc2)nc2[nH]ncc12,0,0.17948057,17885 -66080,NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1,0,0.2541501,12600 -66086,Cc1ccc(C(=O)CSc2ccc(-c3ccncc3)nn2)cc1,0,0.26932573,11608 -66102,Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.0571664,23999 -66118,CCOc1ccccc1NC(=O)NC(=O)N(C)S(C)(=O)=O,0,0.1900709,17101 -66120,CCOC(=O)c1cc([N+](=O)[O-])sc1N,0,0.58328646,1899 -66122,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(C)c1,0,0.114551075,22211 -66147,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1979589,16502 -66168,O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13280438,21087 -66181,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1566633,19490 -66183,O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1311662,21202 -66187,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C)[C@H]1CCCO,0,0.08418298,23445 -66192,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.28633022,10633 -66232,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O,0,0.7493413,457 -66252,C/C(=N\NC(=S)Nc1ccccc1C)c1cc2ccccc2o1,0,0.5531408,2283 -66255,Cc1ccc(Sc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1,0,0.40438217,5632 -66256,CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.53063464,2661 -66259,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C#N)c1C,0,0.3304481,8347 -66267,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1,0,0.40842625,5516 -66290,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)c1O,1,0.7422161,492 -66309,N#CCc1c(C#N)c(N)nc(Nc2ccccc2)c1C#N,0,0.5341413,2601 -66343,Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F,0,0.7744197,358 -66372,COc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC#N,0,0.610753,1564 -66433,COc1ccc(CNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19253284,16908 -66439,CCOc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl,0,0.3655289,6955 -66465,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1,0,0.19174512,16981 -66467,CC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.45059693,4319 -66473,CC(=O)c1c(C)[nH]c(C(=O)O)c1C,0,0.11513653,22179 -66478,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O,0,0.41385728,5340 -66485,COc1ccc2nc(Cl)c(C#N)cc2c1,0,0.55327904,2282 -66493,Cc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1,0,0.19162744,16988 -66510,OCCC1CN(Cc2c(F)cccc2Cl)CCN1C1CCCC1,0,0.20525393,15968 -66513,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,0,0.6345341,1309 -66526,COc1cc(C(=O)O)nc(OC)n1,0,0.089146964,23305 -66544,COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC,0,0.57196987,2042 -66546,COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.29634714,10091 -66551,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccco1,0,0.26886407,11635 -66555,COc1ccccc1C(=O)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.2846122,10729 -66559,Cc1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)o1,0,0.6064963,1609 -66570,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1,0,0.50409526,3120 -66580,COCCCNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.14977072,19973 -66588,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1ccccc1OC(F)(F)F,0,0.5181762,2862 -66605,CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.26898545,11626 -66607,CC(C)Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)[nH]n1,0,0.24505685,13197 -66633,COc1ccccc1NC(=O)CCC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.12517674,21598 -66643,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2SC)CC1,0,0.20017168,16339 -66684,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.25907004,12275 -66729,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1,0,0.35953465,7181 -66744,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1,0,0.57892525,1954 -66756,CCOC(=O)C1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.20190161,16212 -66759,CC(C)c1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,0,0.17212068,18383 -66771,COc1ccccc1NC(=O)CCN1CCN(C)CC1,0,0.17526338,18180 -66790,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21,0,0.3313629,8303 -66792,COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.33241916,8262 -66793,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.31319553,9173 -66804,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.18358718,17565 -66845,CC(C)/C=N\N=C(\N)N[N+](=O)[O-],0,0.54423815,2414 -66856,COc1c(C)cc(S(=O)(=O)N2CCOCC2)c(C)c1C,0,0.3380804,7996 -66860,O=C(O)CCNC1C=CS(=O)(=O)C1,0,0.14613397,20237 -66885,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.6394907,1267 -66899,CCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2Cl)CC1,0,0.4661729,3973 -66938,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1,0,0.28165573,10904 -66945,Brc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.37080535,6761 -66949,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,1,0.47702974,3720 -66958,O=C(COc1ccc(Cl)cc1)NCc1ccncc1,0,0.24480519,13224 -66968,O=C(c1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,0,0.42973274,4855 -66977,CC1CCCCN1C(=O)COc1ccc(F)cc1,0,0.10841142,22505 -66979,CCNc1nc(NC(C)CC)nc(Oc2ccc(OCC)nn2)n1,0,0.12660855,21518 -66981,O=C(CN1CCOCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.22615543,14495 -66996,COCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C,0,0.07166793,23799 -67007,COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC,1,0.86390185,119 -67030,Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1,0,0.109930016,22431 -67044,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.67723477,909 -67053,O=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21,0,0.34473115,7737 -67055,Cc1cnnn1-c1ccc([N+](=O)[O-])cc1,0,0.293547,10265 -67059,CN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1,0,0.14159688,20543 -67064,OCc1nc2ccc(Cl)cc2[nH]1,0,0.42849112,4887 -67076,CCc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.32178476,8743 -67079,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.13677497,20844 -67081,COc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.2783277,11096 -67102,O=C(NCc1ccco1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.5004993,3186 -67108,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.5130429,2945 -67109,CC(C)COC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.21707131,15118 -67116,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C,0,0.20290042,16128 -67138,N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1,0,0.27354982,11380 -67182,CN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.095176384,23100 -67277,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)CO2,0,0.19438808,16770 -67293,COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)sc(=O)c2c1OC,0,0.5693833,2088 -67300,O=C(NCCCCCCNC(=O)OCCO)OCCO,0,0.17593521,18134 -67313,COCCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.16085698,19214 -67346,CC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1,0,0.21488044,15275 -67375,O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.40640295,5571 -67383,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C(C)(C)C,0,0.41062278,5454 -67399,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1F,0,0.18767552,17271 -67420,COc1ccccc1-n1nc(C)c(-c2ccccc2)c1N,0,0.6472934,1182 -67435,NC(=O)CSc1nnc(CSc2ncccn2)n1-c1ccccc1,0,0.13883562,20719 -67439,Cc1ccc(/C=N/NC(=O)C(C)NC(=O)c2ccccc2)cc1,0,0.33311883,8226 -67441,COc1c(C)cc(C(=O)C2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1C,0,0.22434345,14630 -67451,COc1ccc(C(=O)C2CCCN(Cc3cn[nH]c3-c3ccc(F)cc3)C2)cc1OC,0,0.2659062,11831 -67472,NNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.41275048,5394 -67477,C/C(=N\NC(=O)C(=O)N/N=C(\C)c1cccc(O)c1)c1cccc(O)c1,0,0.56017804,2198 -67492,Cc1cc(NC(=O)CCCn2ccc([N+](=O)[O-])n2)n(Cc2ccc(F)cc2)n1,0,0.26218727,12068 -67498,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1,0,0.61944157,1466 -67509,N#CC1=C(N)NC(=S)C(C(N)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.5674462,2116 -67521,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.37192547,6717 -67541,Cc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1,0,0.85522807,140 -67567,Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=O)cc1,0,0.6094429,1577 -67574,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1,0,0.50557953,3087 -67585,CCn1cc(Cl)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1,0,0.23992102,13562 -67591,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)n1,0,0.22376695,14664 -67603,CCCCCCNc1c([N+](=O)[O-])c(=O)sc2ccccc12,0,0.4850933,3520 -67604,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2F)n1)c1ccc(OC)cc1,0,0.18756373,17280 -67628,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3cccc(C)c3n2)c1OC,0,0.27390555,11368 -67715,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1,0,0.5260344,2730 -67742,C/C(=N\N=C(N)N)c1cccc(Cl)c1,0,0.33033353,8355 -67759,O=C(Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1)c1ccc(-n2cnnn2)cc1,0,0.25864574,12305 -67760,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)cc1,0,0.4538737,4231 -67764,O=C(NCc1ccc(Cl)cc1)c1n[nH]c([N+](=O)[O-])c1Cl,0,0.28165343,10905 -67767,Cc1sc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1,0,0.8701729,108 -67772,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccccc2)cs1,0,0.2748049,11309 -67776,Cc1ccc(C(=O)N2c3ccccc3CC2C)o1,0,0.30210206,9777 -67795,CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1,0,0.81601065,217 -67840,COc1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.30804867,9444 -67844,CC(C)(C)c1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.09046176,23258 -67857,CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccc(F)cc2)o1,0,0.23032299,14219 -67867,O=C(Cn1ccc([N+](=O)[O-])n1)NCCc1c[nH]c2ccccc12,0,0.19206585,16956 -67887,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1,0,0.25956917,12235 -67963,CSc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)c1,0,0.18811621,17236 -67973,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.28409714,10761 -67989,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1,0,0.4866482,3478 -68006,Clc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.5718957,2045 -68019,COc1cccc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)c1,0,0.2966581,10076 -68020,N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.37967065,6468 -68050,Cc1c(N=Nc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.51401055,2920 -68054,CCCC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,0,0.31264678,9206 -68059,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(Cl)o1,0,0.15688893,19472 -68072,CCn1c(SCc2cccc(F)c2)nc2c(c1=O)SCC2,0,0.10413303,22709 -68076,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)c(Cl)c1,0,0.52353245,2778 -68079,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2,0,0.40021715,5750 -68084,COc1cc(/C=C/CN2CCN(CCC(C)C)C(CCO)C2)ccc1O,0,0.23501904,13897 -68088,CC(C)CNC(=O)C1c2ccccc2Oc2ccccc21,0,0.28085044,10954 -68097,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccccc1Cl,0,0.26861697,11654 -68177,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.24394824,13288 -68189,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.23982087,13575 -68192,Cc1cc(C)n(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)n1,0,0.12113063,21857 -68202,CN1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1,0,0.15197453,19847 -68212,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.23740503,13749 -68222,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F,0,0.7360744,528 -68228,Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.75456136,433 -68272,CC(C)CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.31615502,9017 -68279,COc1cccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)c1,0,0.1818782,17701 -68300,COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)C2=O)cc1,0,0.3776968,6521 -68313,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.32661447,8523 -68327,COc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5211796,2813 -68336,COc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.29475537,10187 -68349,CCOc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.34027827,7909 -68366,C=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O,0,0.4252242,4980 -68368,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)s1,0,0.5254279,2739 -68382,COc1ccc(-n2c(CNC(=O)COc3ccc(Cl)cc3)n[nH]c2=S)cc1,0,0.2875345,10569 -68385,Cc1ccccc1Oc1ccccc1N,0,0.38990912,6109 -68390,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1,0,0.29258,10304 -68435,COc1cc(OC)c(/C=N/NC(=O)c2ccncc2)cc1Br,0,0.6504224,1155 -68438,COc1ccccc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C,0,0.24247088,13393 -68448,CNS(=O)(=O)c1cc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)cc1C,0,0.4262316,4958 -68455,Cc1ccc(O)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.6324232,1340 -68456,COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1OC,0,0.20721723,15826 -68464,COc1ccccc1OP(C)(=O)Nc1ccccc1,0,0.40809786,5525 -68480,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1OC,0,0.69484705,786 -68489,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)cc1,0,0.32377857,8659 -68496,Cc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.11744529,22053 -68504,CCCCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.26423687,11939 -68510,Cc1cccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)c1,0,0.45379856,4233 -68543,CC(C)(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,0,0.32752618,8478 -68556,CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.28990528,10430 -68562,CC(C)CCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.15185894,19853 -68597,COC(=O)c1ccccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.19727486,16557 -68600,CC(=O)N/N=c1\sc2ccccc2n1C,0,0.38981092,6113 -68602,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.12893032,21357 -68605,COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.23862699,13660 -68611,Cc1ccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1,0,0.40000534,5755 -68619,CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1,0,0.09816071,22986 -68624,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(O)cc1,0,0.24655542,13107 -68673,COC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC,0,0.21876454,15011 -68679,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc(F)c1,0,0.27083987,11534 -68687,CCOC(=O)c1sc(=NC(=O)c2ccc(C)c(C)c2)n(C)c1C,0,0.37016165,6782 -68688,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1cccs1,0,0.15595955,19541 -68704,Cc1ccsc1C(=O)C1CCCN(Cc2ccc(O)cc2)C1,0,0.2958633,10124 -68709,Nc1ccccc1C(=O)N1CCCC1,0,0.24155168,13452 -68710,Cc1ccc2cc(C)c(N3CCC(C)CC3)nc2c1,0,0.5654941,2136 -68714,Cc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,0,0.29557714,10144 -68716,COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1C,0,0.56960857,2082 -68725,COCCN(C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C,0,0.13090228,21219 -68728,COc1ccccc1Nc1nc(Cl)nc(Nc2ccccc2OC)n1,0,0.76475817,400 -68737,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.4279164,4908 -68754,COCc1cccc(N2C(=O)CC(C3C=C(C)C4C(=O)N(c5cccc(COC)c5)C(=O)C4C3)C2=O)c1,0,0.50424135,3117 -68776,Cc1cc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2cccnc2)c(C)c1,0,0.25715533,12410 -68785,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.2490176,12946 -68828,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCCCN1CCCCC1CC,0,0.10467955,22679 -68832,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCCC4)cc3c2=O)CC1,0,0.13288726,21082 -68848,CCCN1C(=O)c2cc(C(=O)Nc3ccc(OC)cc3OC)ccc2C1Nc1ccc(OC)cc1OC,0,0.6330912,1328 -68871,COc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)on2)cc1,0,0.6143398,1518 -68879,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(O)cc1C(=O)O,0,0.13635746,20878 -68888,Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccccc3)cc2s1,0,0.17960717,17869 -68889,CCOc1ccccc1NC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1,0,0.28258762,10853 -68912,COC(=O)COc1cccc(/C=N/NC(=O)CCSc2ccccc2)c1,0,0.2884312,10530 -68936,COc1ccc(O)c(C=NCC(C)N=Cc2cc(OC)ccc2O)c1,0,0.8178184,214 -68956,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1,1,0.7183312,627 -68961,CCn1c(=O)c2cc(C(=O)Nc3ccccc3OC)sc2c2ccccc21,0,0.5755166,1991 -68965,CCc1cccc(CC)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.27319565,11402 -68986,COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC,0,0.31231347,9224 -69002,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.08019065,23577 -69026,Cc1ccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)cc1,0,0.62941146,1368 -69042,Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1,0,0.49761355,3245 -69048,O=S(=O)(Nc1ccc(Cl)cn1)c1cnc(Cl)c(Br)c1,0,0.3192759,8871 -69056,Cc1ccc(-c2nc(NCc3ccco3)n(S(C)(=O)=O)n2)cc1,0,0.19611749,16645 -69089,O=C(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2,0,0.28632036,10634 -69098,Cc1cc(=S)c2cccc(C)c2[nH]1,0,0.49326622,3331 -69127,O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1,0,0.18726946,17305 -69142,CCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.3957057,5912 -69149,C/C(=N/NC(=O)CNC(=O)/C=C/c1ccco1)c1ccc(Cl)cc1,0,0.29997888,9890 -69151,O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(O)cc1O,0,0.7475174,466 -69159,COCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.28127325,10931 -69180,Cc1cc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)ccc1Cl,0,0.4667961,3951 -69217,COc1ccc(C(=O)NC(=S)NCCc2ccccc2)cc1,0,0.40450475,5626 -69239,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.38666347,6234 -69264,CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.169335,18580 -69290,Cc1cc(N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5637126,2149 -69301,COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)c1,0,0.16045077,19238 -69311,COc1cc(C=O)c(Br)cc1OCC(=O)NCCc1ccccc1,0,0.45255917,4271 -69318,CC(=O)Nc1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.20917265,15695 -69357,Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccccc1,0,0.6026129,1666 -69369,CCOC(=O)C1(CCOC)CCN(Cc2ccc(C(=O)OC)cc2)CC1,0,0.17147894,18427 -69373,COc1ccc(-n2cc(CNC(C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1,0,0.2974419,10037 -69384,O=C(Nc1ccc(O)cc1)c1cc2ccccc2c(=O)s1,0,0.526773,2720 -69392,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1ccccn1)c1cccnc1,0,0.1866762,17352 -69426,COc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)c(OC)c1C,0,0.3366708,8054 -69427,COc1ccc(C2(C(=O)Nc3ccc(OC)cc3OC)CCCC2)cc1,0,0.3533794,7399 -69487,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.29595047,10113 -69512,Cc1ccccc1NS(=O)(=O)CCCCC(Cl)(Cl)Cl,0,0.3441488,7763 -69521,C/C(=C\C=C(C#N)C#N)c1cc(C#N)c(N)o1,0,0.4423145,4522 -69522,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cc1,0,0.36978728,6799 -69526,CC(=O)Nc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1,0,0.44178665,4537 -69528,Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1,0,0.41728303,5233 -69580,COc1cc(C(=S)N2CCOCC2)cc(OC)c1O,0,0.26558304,11850 -69597,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.38347912,6340 -69605,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N/N=C/c3ccccc3)s2)cc1,0,0.4491284,4355 -69607,CCC1(C)CC(CCN(Cc2ccco2)C(C)=O)(c2ccccc2)CCO1,0,0.18248357,17651 -69611,N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccncc1,0,0.3994487,5772 -69612,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.2224822,14753 -69621,CC(C(=O)Nc1cccnc1)n1cc([N+](=O)[O-])cn1,0,0.15197547,19846 -69623,CC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(O)c(O)c1,0,0.7050028,715 -69636,O=S(=O)(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.4055367,5595 -69643,COC(=O)c1cccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.16287135,19052 -69648,Cc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.21286203,15400 -69653,O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.11360656,22259 -69721,Nc1cc(=O)[nH]c(SCCOc2ccccc2)n1,0,0.17003283,18523 -69745,CCCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.09941086,22926 -69747,COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(=S)N1,0,0.66944677,970 -69780,CCc1nnc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C)s1,0,0.44597113,4433 -69795,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.22448725,14619 -69805,COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1,0,0.47326282,3804 -69827,NNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.20376292,16079 -69837,CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(O)cc1,0,0.30471045,9623 -69856,COc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1,0,0.11531265,22170 -69857,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.5051818,3092 -69883,NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1,0,0.5610235,2179 -69892,Cc1ccc(-n2cc(CNC(C)c3cnn(C)c3C)c(-c3ccc(F)cc3)n2)cc1,0,0.4689691,3904 -69897,C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.28294855,10835 -69917,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1,0,0.3940892,5966 -69936,O=C(O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.49095488,3387 -69938,Cc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13267559,21095 -69940,Cc1ccc(N(C(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1,0,0.15339541,19737 -69947,COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC,0,0.51195353,2959 -69948,CCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1,1,0.56178266,2169 -70049,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O,0,0.6677913,981 -70060,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C)cc(C)n2)s1,0,0.25847003,12318 -70066,O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.16240963,19092 -70070,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(Cl)cccc2Cl)c1,0,0.38603234,6257 -70075,Nc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-],0,0.44696495,4402 -70097,COc1cccc(CC2(CO)CCN(Cc3cn(C)nc3C)CC2)c1,0,0.23643324,13814 -70112,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.22017598,14920 -70117,COc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.27119437,11507 -70128,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.27738646,11152 -70132,CSc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1,0,0.27427194,11350 -70146,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)COc1ccccc1,0,0.41431904,5327 -70193,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1,0,0.17996724,17841 -70217,CCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1,1,0.6300598,1359 -70220,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)N1CCOCC1,0,0.074743524,23722 -70227,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1,0,0.17424941,18242 -70234,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)n1,0,0.2310112,14181 -70240,Cc1ccccc1OC1=NS(=O)(=O)c2ccccc21,0,0.44379115,4485 -70255,CCN(CC)C(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C,0,0.19143164,17001 -70271,Cc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1,0,0.44080958,4561 -70294,CCCS(=O)(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.24666114,13100 -70322,Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1CC(C)C,0,0.11381153,22246 -70365,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(C)c1,0,0.22809277,14370 -70383,COc1ccc2c(c1)CCC/C2=N/OC(=O)c1ccccc1OC,0,0.6295569,1365 -70396,CN(C)S(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.12782842,21436 -70406,CCOC(=O)Cc1csc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)n1,0,0.08391921,23454 -70407,CCc1cccc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)c1,0,0.069022804,23840 -70421,Cc1ccc(CN2CCN(C/C(Cl)=C/c3ccccc3)CC2CCO)o1,0,0.3521231,7453 -70442,CC(C)Oc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,0,0.16772883,18702 -70450,Cc1nn2c(COc3ccc(NC(=O)C(C)C)cc3)nnc2c2ccccc12,0,0.2982346,9986 -70455,COc1ccc(-c2ccnc3ncnn23)cc1,0,0.28223637,10877 -70473,Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1C,0,0.6110951,1556 -70486,CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2861447,10645 -70488,O=C(OCc1cccc([N+](=O)[O-])c1)c1cnccn1,0,0.26693273,11762 -70498,Cc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,0,0.33285,8238 -70514,Cc1cccc(C)c1NC(=S)N(CCCN1CCCCC1)Cc1ccco1,0,0.27729988,11163 -70551,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.14225176,20497 -70556,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NCc1ccco1,0,0.14434658,20363 -70683,COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(C)c1,0,0.17188354,18397 -70703,CCCn1ncc(CN2CCC(CO)(CC3CCCCO3)CC2)c1C,0,0.07074002,23814 -70709,Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,0,0.3526871,7427 -70717,CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)N(C)C,0,0.1834483,17575 -70720,COc1nc(OCCNS(=O)(=O)c2ccc(C)cc2)nc(N(C)C)n1,0,0.3408497,7890 -70748,Cc1cccc(Cn2nc(C)c(NC(=O)c3ccc(F)cc3)c2C)c1,0,0.4218017,5101 -70750,CCOC(=O)c1nccnc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.22570476,14523 -70781,CC(C)N1C(=O)CCN(C=O)c2ccccc21,0,0.22304186,14714 -70808,Cc1cc(C)n(C(=O)CCCn2cc([N+](=O)[O-])cn2)n1,0,0.14822163,20081 -70815,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccco1,0,0.3053392,9593 -70828,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.23616295,13830 -70836,COc1ccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.25837463,12327 -70843,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16182147,19142 -70897,CC(C)OC(=O)NCCOC(=O)Nc1ccccc1Cl,0,0.19657075,16613 -70916,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1noc2c1CCCC2,0,0.16510221,18883 -70960,COc1cc2nc(Cl)nc(N3CCOCC3)c2cc1OC,0,0.53282285,2620 -70965,Cc1ccn2c(Nc3ccccc3C)c(-c3ccccn3)nc2c1,0,0.7392358,511 -71009,COc1ccc(S(=O)(=O)c2nnn(-c3cccc(OC)c3)c2N)cc1,0,0.33009368,8362 -71023,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,0,0.2711014,11511 -71027,COc1ccccc1NC(=S)N(Cc1ccc(C)cc1)Cc1ccccn1,0,0.46308148,4031 -71033,Cc1cc(C)c(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c(C)c1,0,0.40120065,5720 -71041,O=C(NCCOc1ccccc1F)Nc1ccc(Br)cc1,0,0.33426538,8170 -71057,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)c3ccccc3)c2=O)cc1OC,0,0.2780154,11116 -71071,CSc1ccccc1NC(=O)C1C2CCC(C2)C1C(=O)O,0,0.25401455,12612 -71091,O=C(Nc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.21500003,15269 -71126,CN(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.6749863,928 -71142,Cc1cnc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.22807512,14371 -71161,CCn1c(C)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1C,0,0.31374514,9144 -71194,CCOC(=O)c1ccccc1OC(=O)CS(=O)c1ccccc1[N+](=O)[O-],0,0.40588862,5582 -71197,CC(C)C(=O)Nc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1,0,0.22036663,14905 -71199,C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1,0,0.32428706,8636 -71201,CSc1nnnn1-c1ccc(Cl)cc1,0,0.26194614,12085 -71263,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)O,0,0.2951407,10169 -71266,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)cc2)nc1C,0,0.3116468,9263 -71275,Cc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(N)n1,0,0.29030713,10411 -71303,Cc1nc2ccccc2n1C(=O)N(C)C,0,0.2732601,11398 -71312,O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1,1,0.6919928,811 -71322,COc1cc2c(cc1OC)C(C)N(C(=O)c1cccs1)CC2,0,0.4463499,4424 -71325,CSc1ccccc1NC(=O)COc1ccccc1C,0,0.29024127,10418 -71331,COc1cc(C=O)c(Br)cc1OCC(=O)NCc1ccccc1,0,0.56863624,2096 -71342,COc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,0,0.35224253,7446 -71352,O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1nncs1,0,0.2663265,11797 -71353,Cc1scc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C,0,0.4563473,4171 -71357,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccccc1,0,0.37565053,6599 -71367,Cn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21,0,0.26634875,11796 -71370,COc1ccc(Oc2ccc(N/C=C/C(=O)C(C)(C)C)cc2)cc1,0,0.66366345,1021 -71384,COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.39589664,5903 -71385,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.34434965,7750 -71411,OCCC1CN(Cc2cccc3nccnc23)CCN1Cc1ccc(F)c(F)c1,0,0.41249853,5398 -71455,CC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cccc(Cl)c3)C2)O1,0,0.20315295,16114 -71461,CC(C)=CCN1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.25811657,12342 -71462,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1,0,0.18605345,17393 -71470,CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO,0,0.1863073,17381 -71478,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2,1,0.7267393,578 -71490,CCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1,0,0.13153447,21177 -71496,CCOc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)ccc1OC,0,0.35099778,7494 -71519,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(CCCn2cccn2)CC1,0,0.23774791,13729 -71552,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C(C)C)no2)c1,0,0.14383277,20395 -71554,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)C1CCOCC1,0,0.08982816,23281 -71565,C=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1,0,0.2972691,10048 -71571,CCCn1c(SCC(=O)N2CCCCC2)nnc1C(C)C,0,0.10251916,22798 -71575,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cccc(F)c3)C2)cc1C,0,0.23362005,13989 -71585,CSc1ccccc1C(=O)C1CCCN(C(=O)c2csnn2)C1,0,0.15793598,19397 -71607,CCN(CC)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.42394543,5028 -71617,CC(=O)Nc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1,0,0.2598218,12218 -71641,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccccc1,0,0.3180129,8935 -71659,CCSc1nc(O)cc(=O)n1CC,0,0.23778112,13727 -71709,COc1ccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c(C)c1,0,0.17241292,18361 -71759,CCOc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1,0,0.42292443,5063 -71776,CCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O,0,0.2525547,12720 -71798,CSc1cc(C)[nH]c(=O)n1,0,0.20090272,16283 -71809,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1,0,0.23684855,13790 -71823,COC(CNC(=O)c1cccnc1)OC,0,0.1940347,16798 -71873,COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C,0,0.26468873,11907 -71886,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCC1,0,0.26883316,11638 -71898,Fc1ccc(NC(=S)Nc2ccccc2Cl)cc1,0,0.3483216,7587 -71909,CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.24887067,12957 -71921,Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cccc1[N+](=O)[O-],0,0.33922186,7956 -71940,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24703334,13077 -71945,CN(c1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.16262126,19074 -71949,CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(F)cc1,0,0.3830545,6361 -71952,O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccnc1,0,0.6875118,837 -71956,Cc1cc2ncn(CCC(=O)NC(C)(C)C)c2cc1C,0,0.251505,12786 -71972,CCOc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.20493886,15989 -71995,O=C(CCC(=O)Nc1ccccc1)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.14407171,20380 -72007,NC1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1,0,0.60478175,1630 -72012,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1cccc(Cl)c1,0,0.23076448,14198 -72013,O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3,0,0.3751994,6612 -72014,COCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)o1,0,0.14079493,20592 -72017,CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.29604918,10108 -72023,COCCCNC(=O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.31452462,9099 -72040,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)NCc1ccco1,0,0.21948469,14968 -72043,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,0,0.9357697,22 -72045,COc1cccc(N=Nc2c(N)[nH]n3c(=O)c4c(nc23)CCCC4)c1,0,0.67443806,935 -72056,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl,0,0.44127473,4549 -72064,O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(O)cc1,0,0.22859883,14346 -72070,Cn1cc(Br)c(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.3961366,5894 -72088,COc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)cc1,0,0.40489107,5619 -72102,CC(C)C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.10845827,22503 -72104,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.19888604,16439 -72116,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.31265277,9202 -72123,COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.28942555,10468 -72132,NC(=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1,0,0.51030993,2993 -72140,COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC,0,0.44602126,4431 -72149,CC(=O)Nc1ccc2nc(NC(=O)COc3cccc(C)c3)sc2c1,0,0.352396,7439 -72150,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3C)sc2c1,0,0.3348056,8147 -72152,CCCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.253952,12615 -72157,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1,1,0.80509734,247 -72162,CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.4996645,3205 -72164,COCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,1,0.3285135,8435 -72169,CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.11472633,22201 -72173,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1OC,0,0.37366974,6657 -72188,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1,0,0.20226842,16183 -72196,COc1ccc2[nH]c(=O)cc(C(=O)O)c2c1,0,0.10443102,22692 -72254,CCCc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.18142436,17740 -72256,CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1ccc(F)cc1,0,0.12956944,21321 -72296,Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O,0,0.31832802,8917 -72317,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1,0,0.27894968,11054 -72350,CCOc1ccc(NC(=O)COc2ccc(OC)cc2)cc1,0,0.25801468,12349 -72360,CCOc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.39616692,5893 -72365,Cc1ccc(-c2nc3ccccn3c2C=O)cc1,0,0.5991038,1702 -72401,CCOC(=O)N1CCN(CCC(=O)Nc2cc(OC)ccc2OC)CC1,0,0.11821298,22015 -72408,Cc1ccc(NC(=O)CNC(=O)OCc2ccccc2)cc1C,0,0.17337465,18292 -72411,CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1O,0,0.54434174,2411 -72413,C/C(=N/N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.30051827,9866 -72434,CC12CC3(C)CC(C)(C1)CC(C(=O)NCC(=O)O)(C2)C3,0,0.12469416,21630 -72445,Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(N)=O,0,0.13527475,20944 -72461,O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(O)cc1,0,0.2425049,13391 -72488,Cc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.33672577,8051 -72513,Cc1nc2ccccn2c1C(=O)OCC#N,0,0.21213754,15462 -72517,CCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.19222657,16943 -72557,CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1,0,0.18516223,17458 -72558,Cc1cccc(C(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.25815418,12341 -72564,COc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1,0,0.3988733,5801 -72582,CCCCC(=O)NCc1ccccc1Cl,0,0.28750807,10572 -72586,CCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.23520108,13886 -72589,CCOC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.16158688,19173 -72597,Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(Cl)c1,0,0.25598988,12470 -72608,COc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.51539004,2909 -72630,CCc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)s1,0,0.6969763,772 -72657,O=C(Nc1ccccc1)N1N=CCC1c1ccccc1,0,0.15235952,19827 -72671,CC1CCN(C(=S)c2cccc(O)c2)CC1,0,0.29776788,10019 -72693,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1Br,0,0.31620657,9014 -72711,COCCNS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,0,0.3695703,6807 -72735,COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1,0,0.18015836,17824 -72742,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.15057062,19926 -72767,COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.25331497,12666 -72770,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.2544411,12578 -72774,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1,0,0.13159409,21174 -72776,O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1,0,0.2646898,11906 -72782,Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1,0,0.49530575,3288 -72793,O=C(Nc1nc2ccccc2[nH]1)c1cc2ccccc2o1,0,0.6697771,966 -72799,N#Cc1ccc(N/N=C/c2ccccc2)c([N+](=O)[O-])c1,0,0.6543599,1121 -72808,C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O,0,0.4351967,4708 -72814,CCCNS(=O)(=O)c1cc(Cl)ccc1OC,0,0.25780854,12369 -72842,COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2)cc1Br,0,0.16979703,18546 -72853,COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.26629218,11803 -72862,S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl,0,0.32572106,8562 -72865,COc1ccc(C(=O)NCCSc2ccccc2)cc1OC,0,0.19884023,16443 -72871,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.30437192,9640 -72877,COC(=O)c1cc(C(=O)NC(C)(C)CC(C)(C)C)cc([N+](=O)[O-])c1,0,0.36417678,7011 -72880,CC(=O)Nc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1,0,0.1435533,20414 -72888,Cc1ccc(C2N(c3ccccc3)C(=O)N3CCCN23)cc1,1,0.283644,10790 -72894,COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(C)cc1,0,0.3139195,9136 -72901,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,0,0.36007303,7162 -72905,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.12674253,21511 -72926,Cc1ccc(C(=O)NCCc2n[nH]c(=S)n2C)cc1,0,0.1736019,18274 -72933,CCOc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O,0,0.47354633,3796 -72942,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1,0,0.23301575,14029 -72946,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.14029305,20624 -72960,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1Cl,0,0.6357889,1296 -72961,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1,0,0.47486037,3765 -72980,Cc1occc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.23150168,14147 -72984,Cc1cccc2[nH]c(SCC(=O)O)nc12,0,0.09498786,23106 -72999,S=C1Nc2ccccc2Sc2ccccc21,0,0.60319334,1659 -73001,COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1OC,1,0.8899374,74 -73002,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccncc1,0,0.3135088,9153 -73008,O=Nc1c(O)[nH]c2ccc(Cl)cc12,0,0.48495567,3525 -73018,Cc1cc(Br)ccc1OCC(=O)NNC(=O)C(=O)Nc1ccccc1,0,0.22643958,14475 -73023,COc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,0,0.36423364,7008 -73039,Cc1nc(-c2ccc(NC(=O)/C=C\C(=O)O)cc2)cs1,0,0.3540696,7376 -73044,CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,0,0.7750553,353 -73065,O=C(Cc1ccc(Br)cc1)NNC(=O)Nc1ccc(Cl)cc1,0,0.3198151,8838 -73071,CCOC(=O)NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O,0,0.2177401,15079 -73078,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,0,0.20935683,15674 -73105,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1,0,0.3186555,8901 -73114,CCOCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.4732114,3806 -73115,CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccco1,0,0.4563121,4174 -73128,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.2167602,15139 -73169,Nc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.2311793,14168 -73202,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCO2,0,0.15498783,19608 -73207,Cc1ccc(C(=O)NCCCc2ccccc2)c(C)c1,0,0.24199691,13416 -73218,O=C(CCCn1c(SCc2cccc(F)c2)nc2ccccc2c1=O)NCC1CCCO1,0,0.075576544,23706 -73222,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)c1,0,0.06168856,23946 -73228,O=C(COc1ccc([N+](=O)[O-])cc1)Nn1cnnc1,0,0.1885155,17208 -73231,Cc1cccc(CSc2nc3c(c(=O)n2C)SCC3)c1,0,0.16289662,19050 -73233,Cc1nnc2sc(SCc3ccc(Br)cc3)nn2c1=O,0,0.17656843,18099 -73243,S=C(NCc1ccccc1)N1CCCCC1,0,0.24140018,13471 -73283,CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.18097605,17777 -73297,CCOc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)OC)c1[N+](=O)[O-],0,0.37580162,6591 -73306,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1,0,0.3175021,8956 -73342,CSc1ccccc1NC(=O)Cc1ccccc1,0,0.32330483,8682 -73345,Cc1cccc(OCCC(=O)Nc2ccc(F)c(F)c2)c1,0,0.22171915,14806 -73359,CCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.39443713,5950 -73373,CC1CCCC(C)N1C(=O)COc1ccc(F)cc1,0,0.104120575,22710 -73390,O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl,0,0.42271456,5068 -73399,O=C(c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1,0,0.45389423,4228 -73429,CC(C)NC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.18032475,17812 -73471,C=CCN(CC=C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.28076714,10957 -73501,CCCC(O)(c1ccc(OC)cc1)C(CN1CCOCC1)c1ccccc1,0,0.34506702,7722 -73507,CCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.121627204,21821 -73525,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C,0,0.6429674,1226 -73529,O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br,0,0.40510687,5613 -73553,COc1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1,0,0.3911331,6063 -73622,COc1ccccc1N/C(N)=N/c1nc(C(F)(F)F)cc(=O)[nH]1,0,0.29413608,10227 -73671,CCN(CC)CCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,1,0.2897768,10440 -73687,COC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,0,0.2666111,11783 -73691,COC(CNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1)OC,0,0.2450548,13198 -73706,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2=O,0,0.70960677,692 -73712,COc1ccc(C2=CC(=O)CC(c3ccccc3)C2)cc1,0,0.5253334,2743 -73715,CSc1ccccc1C(=O)Nc1c(C)cccc1C,0,0.32242078,8716 -73717,COc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,0,0.2711414,11508 -73744,CCn1ncc(C2=NOC(C(=O)Nc3cccc(O)c3)C2)c1C,0,0.21626902,15172 -73790,O=C(O)CC(Cc1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.102649555,22791 -73808,Fc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.32601961,8550 -73854,Cc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1C,0,0.5201862,2831 -73867,CCSc1ccccc1C(=O)NC1CCCCC1,0,0.20402744,16057 -73882,CC(O)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.23939392,13603 -73901,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.39063367,6083 -73905,CC(C)Nc1nc(NC(C)C)nc(SCC(N)=O)n1,0,0.11570014,22143 -73928,COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.35989392,7165 -73936,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.6044046,1637 -73956,CCn1c2ccc(F)cc2c2nc3ccccc3nc21,0,0.63245827,1339 -73975,O=C(Nc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1,0,0.2827588,10842 -73986,CN(C)C(=O)C1C2NC(=S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12,0,0.64536196,1203 -73995,Cc1occc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.29752442,10033 -74001,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.4022905,5690 -74014,COCCCn1c(=S)[nH]c2c(sc3ccccc32)c1=O,0,0.3316735,8292 -74039,CC(C)C(=O)NCCc1nc2ccccc2n1CCc1ccccc1,0,0.19728054,16556 -74044,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1C,0,0.38262007,6379 -74047,CCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)c2ccccc21,0,0.4649999,3990 -74069,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,0,0.32316062,8685 -74078,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Br)cc1,0,0.09781816,22993 -74104,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.29942906,9931 -74113,CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-],0,0.4513631,4300 -74114,Cc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-],0,0.49424285,3310 -74129,COc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.5749482,1998 -74135,CCCC[N+](CC#Cc1ccccc1)(CCCC)CCCS(=O)(=O)[O-],0,0.27941087,11021 -74137,CC(C)(C)c1cc(N)n2nc(C(C)(C)C)cc2n1,0,0.40074593,5733 -74176,CC(=O)NC(CC(=O)O)c1ccc(F)cc1,0,0.11223729,22326 -74178,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16212733,19115 -74190,COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCCC3)cc2c1,0,0.24017605,13550 -74194,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1,0,0.5624707,2164 -74201,CC(C)(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1,0,0.22311711,14705 -74202,O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.26191285,12090 -74204,Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,0,0.36335334,7041 -74219,CCC(Sc1nc2ncnc(N)c2[nH]1)C(=O)O,0,0.27399728,11362 -74234,COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(=O)O)cc1[N+](=O)[O-],0,0.2867323,10602 -74236,O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21,0,0.5799064,1944 -74243,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.23049846,14207 -74244,COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.31577197,9035 -74255,O=C(CSc1nnc(-c2ccc(F)cc2)o1)NC1CCCCC1,0,0.10737862,22556 -74263,Cc1cccc(OCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1,0,0.15724108,19449 -74264,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1,0,0.40243632,5685 -74275,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.1892309,17162 -74278,COc1cccc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)c1,0,0.32821885,8448 -74286,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)cc1OC,0,0.5540384,2268 -74302,Cc1nc(-c2ccccc2)sc1C(=O)O,0,0.14814307,20086 -74308,Cc1nnnn1-c1ccc(CC(=O)O)cc1,0,0.16042098,19242 -74344,NNC(=O)c1cc(O)c(O)c(O)c1,0,0.45758513,4137 -74379,CC(C)c1cc(=O)n2[nH]c(N)nc2n1,0,0.21136853,15528 -74407,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(C)C)C(=O)O,0,0.5617497,2171 -74440,Cc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.21283028,15404 -74455,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.3940147,5969 -74457,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1,0,0.33427694,8169 -74480,Cc1nc(Cc2ccc(OC(C)C)cc2)[nH]c(=O)c1CC(=O)O,0,0.28975946,10441 -74496,CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O,0,0.4956304,3282 -74502,Cc1cc(C)c(Nc2ncccc2C(=O)O)c(C)c1,0,0.25172207,12774 -74509,Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.1713732,18438 -74514,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1,0,0.18597728,17397 -74574,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3ccccc3)C2)c1,0,0.22917706,14301 -74579,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1,0,0.24281546,13366 -74590,COc1ccc(-c2csc(NC(=O)c3ccccc3C(=O)O)n2)cc1,0,0.20036317,16326 -74591,COc1ccc(Br)cc1S(=O)(=O)n1ccnc1,0,0.2500782,12870 -74608,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)CO2,0,0.23492853,13902 -74617,Cc1ccccc1CNC(=O)c1ccccc1NS(C)(=O)=O,0,0.19057369,17066 -74620,COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1S(=O)(=O)NC(C)C,0,0.28250498,10859 -74631,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1,0,0.15249223,19816 -74633,Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C,0,0.19386692,16811 -74637,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.18596075,17398 -74640,CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1,0,0.45240146,4279 -74645,COc1ccc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc1OC,0,0.4358179,4690 -74654,Cc1nn(C(C)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Cl,0,0.09192852,23196 -74660,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.15011625,19954 -74675,Cc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.43655625,4670 -74695,CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.20382297,16072 -74714,COc1ccc(CCNC(=O)CSc2nccc(=O)[nH]2)cc1OC,0,0.088409364,23329 -74744,S=c1nc(-c2cccc(Cl)c2)[nH][nH]1,0,0.32727337,8487 -74749,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)cc1OC,0,0.20870702,15723 -74758,CCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCc1ccco1,0,0.1034476,22746 -74765,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)ccc1Cl,0,0.21740478,15098 -74774,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2)c1=O,0,0.4875414,3455 -74783,O=C(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1,0,0.17953996,17874 -74814,CCOC(=O)c1c(C)n(C)c2ccc(OC)c([N+](=O)[O-])c12,0,0.4318144,4797 -74844,Oc1c(C=Nc2ccccc2)sc2ccccc12,0,0.6733335,942 -74848,CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.39433864,5956 -74850,Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-],0,0.20278855,16139 -74863,O=C(c1cc(-c2ccccc2)on1)N1CCCc2ccccc21,0,0.6030336,1661 -74869,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CNC(C)=O)C2)cc1,0,0.14301436,20448 -74893,OCCC1CN(Cc2ccccc2O)CCN1CCc1ccccc1,0,0.20946226,15663 -74931,COc1ccc(CCNC(=O)c2ccc(C)s2)cc1OC,0,0.31586206,9031 -74961,Cc1ccccc1-c1nnn(C/C(N)=N/O)n1,0,0.24421923,13264 -74988,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.123487115,21715 -74990,COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)cc1,0,0.50140274,3171 -74991,CC(=O)Nc1sc2c(c1C#N)CCC(C)C2,0,0.34669542,7648 -74996,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.10367223,22733 -75042,N/C(=N\OC(=O)/C=C/c1ccccc1)c1cccnc1,0,0.5945536,1757 -75043,Cc1c(NC(=S)NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1,0,0.39086577,6073 -75045,Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.66347396,1023 -75050,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.55113894,2312 -75053,COc1ccccc1C/C(N)=N/OC(=O)c1cccs1,0,0.2499173,12883 -75055,CCCC(c1nnnn1C(C)(C)C)N1CCN(c2ccccc2)CC1,0,0.12846804,21393 -75068,CCCc1ccc(C#N)c(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)n1,0,0.41963124,5167 -75070,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.15059723,19920 -75075,S=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.33404613,8178 -75081,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.12768905,21444 -75125,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)CC1,0,0.26257247,12047 -75131,COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1,0,0.81480205,221 -75140,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.06507145,23901 -75145,COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1Cl,1,0.4970123,3258 -75151,CCCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.26802725,11684 -75153,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.19381341,16817 -75180,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-],0,0.33335215,8217 -75205,CN(C)C(=O)CC12CC3CC(C1)CC(CC(=O)N(C)C)(C3)C2,0,0.25522277,12514 -75282,Cc1ccc2nsnc2c1NC(=O)COc1ccccc1F,0,0.34766117,7614 -75310,CSC1=NCCN1S(=O)(=O)c1ccccc1,0,0.25222024,12745 -75313,O=C(O)CSc1c(O)c2ccccc2[nH]c1=O,0,0.1596027,19300 -75329,CCOc1ccc(N(CC(=O)NN=C2CCCC2)S(C)(=O)=O)cc1,0,0.28258327,10854 -75332,CCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2c(F)cc(F)cc2Br)c1,0,0.08308814,23475 -75334,COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.30019712,9881 -75347,CN(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.35808274,7234 -75355,COc1cc(NC(=O)CSc2nccc(=O)[nH]2)c(C)cc1[N+](=O)[O-],0,0.23126197,14162 -75358,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.17152992,18422 -75362,CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1,0,0.31196073,9244 -75384,O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(F)cc2)c2sc(=O)[nH]c2SC31,0,0.14518274,20312 -75424,COCCSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.2619798,12079 -75433,COc1cccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)c1,0,0.3894775,6125 -75441,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccs1,0,0.10295362,22772 -75496,O=C(Cc1cccs1)N1CCN=C1SCc1ccc(F)cc1,0,0.122842215,21753 -75529,CC(C)(C)CC(C)(C)NC(=O)c1ccccc1,0,0.3038723,9667 -75564,Cc1cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)no1,0,0.41295844,5381 -75569,Cc1ccc(C)c(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.3628784,7065 -75570,CCSC1=NCCN1S(=O)(=O)c1ccccc1,0,0.21858327,15026 -75571,CSC1=NCCN1S(=O)(=O)c1ccc(C)cc1,0,0.25744694,12390 -75603,Cc1cccc(C)c1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.13481867,20969 -75615,CC1CCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)CC1,0,0.17340122,18290 -75624,CCCn1nnnc1NC(=O)c1cc(Br)ccc1OC,0,0.2148514,15279 -75653,COc1ccccc1NC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.34523743,7713 -75656,COc1ccccc1-c1cn[nH]c1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1O,0,0.60356265,1653 -75714,CN1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.3111961,9283 -75731,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1,0,0.12005932,21919 -75737,Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.22481938,14589 -75755,O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.294459,10209 -75772,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.44685915,4407 -75779,NC(=O)c1ccc(N2CCN(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1,0,0.37588844,6584 -75786,NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)cc1,0,0.4638473,4014 -75795,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O,0,0.8049252,248 -75799,CCOc1cc(/C=N/NC(=O)C(N)=O)cc(Br)c1O,0,0.33955207,7942 -75814,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCc2ccccc2C1,0,0.12269817,21761 -75877,CCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)sc2c1CCCC2,0,0.4763257,3739 -75898,CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.21778159,15073 -75922,Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1,0,0.593062,1775 -75923,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)s1,0,0.58186364,1915 -75930,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)c(Cl)c3)sc2n1,0,0.8924837,70 -75936,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.45946354,4101 -75960,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1,0,0.7177946,632 -75964,Cc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1,0,0.5500377,2323 -75973,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)cc1,0,0.48323968,3559 -75991,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.44869828,4364 -75999,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3c[nH]c(=O)[nH]c3=O)cc2C1=O,0,0.15121907,19885 -76012,O=C(O)c1cc(N=Nc2c(O)ccc3ccccc23)cc(C(=O)O)c1,0,0.37768862,6522 -76021,O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O,0,0.4130748,5376 -76032,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.26529658,11871 -76043,COc1ccc(-c2csc(NC(=O)CSc3nnc(Nc4ccccc4C)s3)n2)cc1,1,0.4378192,4629 -76048,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.3853849,6281 -76049,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccc(Br)cc3)cc2)c1,0,0.29184118,10335 -76066,COc1ccc(CC(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.17902993,17916 -76105,NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1,0,0.768115,388 -76110,NC(N)=N/N=C/c1cccc([N+](=O)[O-])c1O,0,0.6421476,1236 -76132,O=C(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.38362885,6331 -76148,Cc1ccc(-c2csc(C3=C(O)CN(NC(=O)c4ccc([N+](=O)[O-])cc4)C3=N)n2)cc1,0,0.48980626,3409 -76156,Cc1cccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2c[nH]c3ccccc23)c1,0,0.16903016,18605 -76160,COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(=Nc2cccc(C)c2C)N(/N=C(\C)c2ccc(C)cc2)C1=O,0,0.25024533,12863 -76161,COc1cc2c(cc1NC(=O)COC(=O)CNC(=O)c1ccccc1)oc1ccccc12,0,0.10578201,22634 -76177,O=C(NNC1=Nc2cccc3cccc1c23)c1ccc(Br)cc1,1,0.79142976,299 -76180,O=C(O)/C=C/C(=O)NCc1ccccn1,0,0.14990425,19964 -76181,CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O,0,0.35027534,7516 -76219,O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Cl,0,0.11749389,22051 -76222,O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc(C(=O)O)c1,0,0.20992912,15626 -76224,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1C,0,0.4280987,4900 -76236,CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O,0,0.22229747,14769 -76239,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccoc2C)CC1,0,0.3131936,9174 -76244,Fc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1,0,0.65459734,1119 -76248,COc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c([N+](=O)[O-])cc1OC,0,0.43381554,4739 -76253,COC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.25424844,12593 -76261,COc1ccc(-n2cnc3scc(-c4ccccc4)c3c2=O)cc1,0,0.6359177,1293 -76277,Cc1c(C(=O)Nc2ccccc2C(=O)N2CCCC2)cccc1[N+](=O)[O-],0,0.3569779,7271 -76291,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cn1,0,0.35825965,7228 -76317,COc1ccccc1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O,0,0.8369168,177 -76335,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1,0,0.18221162,17673 -76340,O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.35479853,7350 -76346,O=C(CCNc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.25010237,12869 -76355,CC(C)(C)c1nc2scc(-c3ccc(Br)cc3)c2c(=O)o1,0,0.73123336,558 -76357,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)CC1,0,0.1446551,20345 -76361,c1ccc(CSc2ncnc3sccc23)cc1,0,0.25410002,12604 -76366,S=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1,0,0.18624529,17383 -76412,CC(C)(CO)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.31092465,9298 -76414,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2C)c1,0,0.32416996,8642 -76472,Cc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.21328244,15370 -76475,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1,0,0.16780362,18697 -76489,Cc1nn(CC(=O)NCc2ccc(C(=O)O)cc2)c(C)c1[N+](=O)[O-],0,0.15888739,19349 -76505,Cc1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)c(Br)c1,0,0.13669465,20852 -76533,O=c1[nH]c(SCc2ccc(F)cc2Cl)nc2ccccc12,0,0.20294906,16126 -76572,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1,0,0.52723557,2711 -76585,CCN(CC)S(=O)(=O)c1cc(OC)c(Cl)cc1OC,0,0.30250728,9751 -76603,COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1,0,0.2051475,15972 -76608,COc1ccccc1NS(=O)(=O)c1ccc(C(N)=O)cc1,0,0.379827,6463 -76610,COC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.17382276,18262 -76612,CCOc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1,0,0.12813233,21418 -76621,CC(=O)c1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1,0,0.23511843,13891 -76633,O=C(O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1,0,0.37735474,6537 -76635,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCCC1,0,0.16837102,18651 -76643,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.3010733,9836 -76645,CC(=O)c1cccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)c1,0,0.20927328,15682 -76656,CC(C)Cc1ccc(-c2cc(=O)[nH][nH]2)cc1,0,0.25650418,12435 -76658,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCC1CCCO1,0,0.07731401,23663 -76661,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15760142,19426 -76665,O=C(O)CCCn1cc(NC(=O)c2ccc(F)cc2)cn1,0,0.15015991,19950 -76668,O=C(O)COc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O,0,0.1637859,18980 -76681,O=C(CSc1nccc(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.092811845,23172 -76692,CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1,0,0.13056064,21251 -76722,Cc1ccc(-c2nc(NCc3ccc(F)cc3)n(S(C)(=O)=O)n2)cc1,0,0.25450647,12571 -76724,COc1ccc(S(N)(=O)=O)cc1N(C)S(=O)(=O)c1ccccc1,0,0.3779801,6514 -76737,CC(C)CNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.22552,14536 -76753,COc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl,0,0.30455422,9635 -76754,Cc1c(Br)ccc(NC(=O)COc2ccccc2C(N)=O)c1C,0,0.1882367,17225 -76766,CCOC(=O)NC(=O)CSc1nc2ccccc2[nH]1,0,0.15268467,19804 -76768,CCN(C(=N)N=C(N)N)c1ccccc1,0,0.3399869,7926 -76782,COc1ccc(C)cc1NC(=O)NCc1ccccn1,0,0.19807643,16495 -76811,CN(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl,0,0.2136205,15353 -76827,O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCOCC1,0,0.1951912,16704 -76831,C=CCNC(=O)COc1cc(C)cc(C)c1C,0,0.33501455,8135 -76836,Cc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)c(C)c1,0,0.35398132,7381 -76844,O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(c2ccccc2)C1,0,0.28489932,10712 -76845,Cc1cc(NC(=O)Nc2cccc(C)c2C)no1,0,0.24501094,13203 -76860,Cn1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)n1,0,0.37055507,6772 -76868,CCNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.119942054,21925 -76871,CCC1CCCCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.17246695,18355 -76883,Cc1ccc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.19466367,16746 -76896,O=C(CSc1ccc(F)cc1)Nc1ccc(Br)cc1,0,0.24357782,13316 -76902,O=C(NCc1ccccc1Cl)c1ccc(Br)o1,0,0.1333579,21045 -76913,Cc1nc2cc(NC(=O)Nc3ccc(Br)cc3)ccc2o1,0,0.5009256,3182 -76923,CCOC(=O)Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.25738183,12393 -76945,Cc1ccc(SCC(=O)NCCCc2ccccc2)cc1,0,0.14221887,20501 -76946,O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCOCC1,0,0.38010132,6451 -76948,O=S(=O)(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.2238276,14658 -76955,CCNC(=O)N1CCN(C(=O)NCC)CC1,0,0.19754209,16534 -76980,COC(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.21136305,15529 -76992,COC(=O)c1cc(-c2ccc(NC(C)=O)cc2)nc2ccccc12,0,0.4913578,3377 -77009,Cc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1,0,0.26036012,12185 -77019,CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccccc2)C1,0,0.3474087,7621 -77025,Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1,0,0.37506762,6617 -77047,Cc1cc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.32481045,8608 -77071,CCCNC(=O)Nc1ccsc1C(=O)OC,0,0.16985889,18539 -77073,CCOC(=O)Cc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.2843355,10745 -77077,Cc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)ccc1[N+](=O)[O-],0,0.36923072,6823 -77094,COCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1,0,0.12494647,21616 -77099,CCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.10338543,22748 -77104,COc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1,0,0.21213433,15463 -77112,COC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.32981992,8373 -77118,COc1ccc(OC)c(NC(=O)NCCc2cccc(Cl)c2)c1,0,0.25829464,12333 -77127,Cc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1,0,0.26064095,12174 -77133,COc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC,0,0.2519447,12764 -77136,COc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC,0,0.4681437,3929 -77153,CCn1ccc(C(=O)Nc2ccccc2SC)n1,0,0.347345,7623 -77160,O=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.36014566,7159 -77182,CC(=O)NC(=S)NNC(=O)CCc1ccccc1,0,0.39909598,5793 -77183,Cn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S,0,0.095169775,23102 -77189,CC(=O)c1cccc(NC(=S)NCCc2ccc(F)cc2)c1,0,0.2949761,10175 -77201,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2,0,0.3386138,7973 -77210,O=[N+]([O-])c1cccc(NC(=S)N2CCOCC2)c1,0,0.27239153,11444 -77232,CCNS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.19499914,16715 -77236,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2)cc1,0,0.2703994,11557 -77288,COc1cccc(NC(=O)NC2CCCCC2C)c1,0,0.23191614,14113 -77291,CC(C)(C)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.2661244,11811 -77296,CCCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.34952307,7542 -77317,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccncc1,0,0.31778994,8945 -77332,CC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.4312518,4811 -77371,Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1,0,0.33891192,7963 -77386,COC(=O)Cc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.27851543,11081 -77389,COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1,1,0.6983136,759 -77392,Cc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1,0,0.35211685,7454 -77402,CCOc1ccc(OCC(=O)Nc2nccs2)cc1,0,0.22468016,14600 -77418,CC(NC(=O)c1ccc(N)cc1)c1ccccc1,0,0.26367164,11980 -77421,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.20683098,15848 -77429,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OS(=O)(=O)c1ccccc1,0,0.5413942,2462 -77433,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1,0,0.5391637,2509 -77436,CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC,0,0.15057327,19925 -77475,COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.5706318,2069 -77480,COC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.38012144,6449 -77484,CC(C)CNC(=O)c1cccc(NC(=O)C(C)Oc2ccccc2)c1,0,0.11613032,22114 -77486,COC(=O)COc1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.23563048,13863 -77488,CCC(=O)N1CCc2ccccc2C1C#N,0,0.17152745,18424 -77497,FC(F)(F)c1ccc(Oc2ccccc2Cl)nc1,0,0.34224147,7826 -77500,CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2,0,0.30004436,9887 -77511,COc1ccc(NC(=O)Nc2cc(F)ccc2C)cc1,0,0.3282384,8447 -77512,CN(C)S(=O)(=O)c1ccc(NC=O)cc1,0,0.48259526,3581 -77513,COCCNS(=O)(=O)c1ccc(C)c(C)c1C,0,0.3127413,9193 -77519,COC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C,0,0.1462809,20221 -77528,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCNCC1,0,0.50422776,3118 -77575,CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)c2)cc1,0,0.46068695,4084 -77576,COc1cc(Cl)c(C)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.3935893,5982 -77578,CSc1ccc(/C=C/C(=O)NC(=O)c2ccccc2O)cc1,0,0.69931054,751 -77595,Cc1occc1-c1nnc(SCC(N)=O)o1,0,0.12306052,21741 -77601,Fc1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.22446646,14620 -77602,CNC(=S)Nc1cc(C)ccc1OC(F)F,0,0.34813026,7595 -77611,CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.27128547,11496 -77615,COC(=O)Cc1ccc(NC(=S)NCc2cccc(OC)c2)cc1,0,0.32092413,8790 -77617,Cc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1,0,0.13816419,20755 -77633,CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccccc1,0,0.14103803,20581 -77636,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccc(Cl)cc2)c(C)n1[O-],0,0.7096165,691 -77649,COc1ccc(Cl)cc1C(=O)Nc1ccc(Br)c(C)n1,0,0.49956402,3210 -77678,Cn1nnnc1NCc1cccc(Cl)c1,0,0.18652984,17363 -77712,COc1ccccc1NC(=S)NC(C)=O,0,0.3979744,5828 -77727,CC(C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.16098641,19208 -77744,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.115536414,22153 -77762,COc1ccc(NC(=S)Nn2cnnc2)cc1OC,0,0.2671348,11748 -77786,COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,0,0.15263057,19810 -77799,Cc1cccc(CC2CC(=O)N(c3nc4ccccc4s3)C2=O)c1,0,0.3066939,9523 -77854,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1Cl,0,0.09088131,23234 -77881,Cn1nnnc1NCc1cccc(Cl)c1Cl,0,0.24293487,13357 -77884,CC(=O)NCCCc1nc2ccccc2n1Cc1cc(C)ccc1C,0,0.46892732,3905 -77890,Brc1ccc(-c2noc(-c3ccccc3)n2)o1,0,0.1405366,20608 -77910,COc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1,0,0.47032544,3866 -77933,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1,0,0.08397677,23452 -77938,CC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.25291649,12697 -77971,CNC(=S)Nc1cccc(C(=O)O)c1,0,0.13960731,20668 -77987,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCC1,0,0.13735801,20807 -77992,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.13411646,21011 -77995,Cc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])n1,0,0.52928966,2682 -77997,Cc1cnc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)s1,0,0.687672,834 -78027,Cc1cccc(NC(=S)NCCc2ccc(F)cc2)c1C,0,0.30979183,9362 -78028,CCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1,0,0.21205832,15471 -78054,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.25198522,12761 -78071,CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.26662374,11780 -78072,O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.141189,20574 -78086,Clc1ccccc1OCc1nnc(-c2ccccc2)o1,0,0.26780823,11699 -78116,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.26476723,11901 -78134,O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O,0,0.30681467,9514 -78139,Cc1cc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c2ccccc2n1,0,0.6568295,1086 -78141,CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.111326374,22374 -78142,COc1ccc(CSCCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.24126421,13480 -78149,CCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.29499242,10173 -78152,C=CCOc1c(Cl)cc(CNn2cn[nH]c2=S)cc1OC,0,0.19743796,16547 -78157,COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1Cl,0,0.31901115,8885 -78158,COc1ccc(CNC(=O)CSCc2c(F)cccc2Cl)cc1,0,0.09293309,23169 -78192,COc1ccccc1N1CCN(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)CC1,0,0.20380597,16074 -78195,CCNc1nc(OC)nc(SCC(=O)Nc2ccccc2)n1,0,0.23816888,13692 -78223,CCN(CC)CCNC(=S)Nc1ccc(F)cc1,0,0.4025975,5679 -78234,CC(C)c1ccc(NC(=S)NNC(=O)c2cccs2)cc1,0,0.41193548,5421 -78240,Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-],0,0.23190585,14114 -78307,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.32162496,8755 -78311,Cc1ccc(CNC(=O)Nc2cccc(C)c2)cc1,0,0.32635456,8536 -78316,Fc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.38241318,6388 -78328,COc1ccc(C)cc1NC(=O)NC(C)c1ccncc1,0,0.19942515,16398 -78341,S=C(NCc1ccco1)Nc1ccccn1,0,0.3906846,6080 -78356,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(F)ccc1F,0,0.21244107,15438 -78360,Cc1cc2nc(/C(C#N)=C/c3ccncc3)[nH]c2cc1C,1,0.6013809,1680 -78398,CCn1nnc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.42382255,5032 -78411,CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.14593163,20257 -78421,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.5435613,2422 -78457,COc1ccc(Cl)cc1NC(=O)NC(C)C,0,0.16198042,19124 -78467,CC(C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.26240462,12059 -78471,COc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1,0,0.22129999,14843 -78508,CC(=O)Nc1ccc(NC(=O)COc2c(C)cc(Br)cc2C)cc1,0,0.21053661,15584 -78512,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc(C)n1,0,0.49602064,3279 -78524,CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3oc2=O)C1,0,0.2377712,13728 -78537,COc1ccccc1CNS(=O)(=O)N(C)C,0,0.26598382,11823 -78540,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCC(=O)O)c1OC,0,0.19974902,16373 -78700,CC(=O)NC(=S)Nc1ccccc1F,0,0.42247558,5076 -78721,CCCCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.35368383,7391 -78727,CCOc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1,0,0.3293908,8395 -78767,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2F)cc1,0,0.3123792,9222 -78773,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1,0,0.1514615,19873 -78794,Cc1ccc(C2(CCNCc3ccco3)CCOC(C(C)C)C2)cc1,0,0.28496054,10709 -78840,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.46535736,3986 -78854,O=C(CNC(=O)c1ccc(F)cc1)Nc1ccccc1C(F)(F)F,0,0.16182569,19141 -78858,CCOCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.35605043,7298 -78873,Cc1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1,0,0.1910653,17028 -78883,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1F,0,0.29655018,10085 -78887,c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1,0,0.20045164,16316 -78895,COC(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1,0,0.5711524,2060 -78920,O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1,0,0.23819807,13690 -78925,COc1ccc(C)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.36436388,7005 -78934,CCOc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc1,0,0.28163677,10907 -78950,Cc1cc(NC(=O)C2CCCO2)ccc1Br,0,0.22647789,14473 -78957,c1ccc(Nc2ccc(-n3ccnc3)nn2)cc1,0,0.2842238,10755 -78978,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)o1,0,0.32899174,8414 -79009,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br,0,0.25926104,12257 -79014,C=CS(=O)c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-],0,0.56275076,2161 -79037,CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.21141368,15524 -79039,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C,0,0.31657046,8997 -79066,O=C(O)CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O,0,0.31187522,9253 -79067,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1,0,0.18991809,17114 -79078,CCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.70891786,695 -79080,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3ccc(OC)cc3)nc(C)c2c1,0,0.8550778,141 -79084,Cc1cccc(-n2nc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)[n+]2[O-])c1,0,0.40117678,5722 -79091,COc1ccc(Br)cc1CNn1cn[nH]c1=S,0,0.1606375,19227 -79100,Cc1ccccc1CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16235745,19097 -79116,CC(=O)Nc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.3292003,8403 -79131,COc1ccc(NC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1,0,0.36302748,7060 -79146,COc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22019799,14917 -79159,Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=O)c(=O)n2c1,0,0.55305886,2284 -79211,N#Cc1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1N,0,0.7181265,629 -79212,Cc1ccc(Cl)cc1N=C(N)N=C(N)N,0,0.29534733,10157 -79214,CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.18048221,17807 -79216,CC1CN=C(NCCc2ccccc2)S1,0,0.20277694,16142 -79235,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.13892737,20710 -79261,CC(Oc1ccc(Br)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.17237467,18365 -79265,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(CO)C2)c1,0,0.16430798,18949 -79282,COc1cc(C=O)ccc1OCC(=O)NC(C)(C)C,0,0.22325014,14697 -79292,COc1cc(NC(=S)N2CCCC(C)C2)cc(OC)c1OC,0,0.21703143,15122 -79310,CC(C)(C)N1NC2(CCCCC2)NC1=S,0,0.40810698,5524 -79327,N#Cc1ccccc1CSc1nnc(Cc2ccccc2)o1,0,0.2794884,11016 -79329,Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O,0,0.46457744,4002 -79331,CCN(CC)C(=O)COc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.37705272,6544 -79339,CC(C)(C)C(=O)Nc1cccc(OC(F)(F)C(F)Cl)c1,0,0.20139194,16242 -79345,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,0,0.43654832,4671 -79350,CC(C)C(NC(=O)c1ccccc1Br)c1ccccc1,0,0.29809386,9997 -79369,CC(=O)Oc1c(-c2ccco2)oc2ccccc2c1=O,1,0.45579073,4186 -79370,O=C(CCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1,0,0.18391408,17545 -79371,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.11964952,21944 -79383,O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1,0,0.2462349,13130 -79391,COc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-],0,0.24590315,13147 -79396,O=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1,0,0.30036816,9871 -79397,Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,0,0.2171875,15110 -79406,COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1,0,0.4757035,3752 -79420,COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC,0,0.68426037,865 -79427,Cc1cc(C)c(NC(=O)NC(=O)C(Cl)(Cl)Cl)c(C)c1,0,0.26766905,11710 -79458,Cc1ccc(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1,0,0.5853676,1867 -79468,O=C(NCCOc1ccccc1)C(=O)c1c[nH]c2ccccc12,0,0.43681154,4658 -79475,Cc1c(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.13037574,21262 -79479,CCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.12355119,21707 -79485,O=C(Cc1ccccc1[N+](=O)[O-])NCCC1=CCCCC1,0,0.16785747,18695 -79489,COc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.64247423,1232 -79521,Fc1cc(Br)ccc1NC(=S)Nc1cccnc1,0,0.29985747,9899 -79524,Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2)c1C,0,0.42161715,5106 -79547,COc1ccc(OCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1,0,0.28643993,10622 -79563,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1Cl,0,0.3016913,9798 -79577,COc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c([N+](=O)[O-])c1,0,0.3357487,8092 -79593,CCOc1cc(C=O)cc(Br)c1OCC(=O)NCCc1ccccc1,0,0.2698778,11579 -79607,COc1cccc(OC)c1C(=O)NC(=S)N1CCOCC1,0,0.25673807,12425 -79612,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1Cl,0,0.1982746,16481 -79626,C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)o3)c2c1=O,0,0.36927456,6821 -79644,COc1ccc(NC(=O)Nc2ccc(C)cc2Br)c(OC)c1,0,0.41656724,5252 -79654,CCOC(=O)C1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.0766098,23682 -79673,COCCn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.8092088,234 -79680,CC(C)N(C(=O)Cc1ccccc1[N+](=O)[O-])C(C)C,0,0.2831659,10821 -79689,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1ccncc1,0,0.18866077,17195 -79699,Fc1cc(F)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,0,0.28827468,10536 -79700,COc1ccc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)cc1,0,0.47876456,3680 -79706,CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.46546394,3983 -79710,O=C(c1cc2cc(Br)ccc2o1)N1CCOCC1,0,0.2789994,11047 -79727,CC1=NN(C(C#N)c2ccccc2C)C(C)(C)C1,0,0.28940848,10470 -79749,CC1=NN(C(C#N)c2ccc(F)cc2)C(C)(C)C1,0,0.27468234,11317 -79770,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1,0,0.28669667,10605 -79805,COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccccc2)cc1OC,0,0.5651379,2140 -79808,Nc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.65765625,1080 -79819,CNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.32826173,8446 -79823,Cc1cccc(OCCCn2c(=O)oc3ccc(C)cc32)c1,0,0.4523211,4284 -79827,Cc1ccc2oc(=O)n(CCOc3ccccc3C)c2c1,0,0.39603105,5900 -79837,CC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.35070166,7504 -79847,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)(C)C,0,0.25746766,12388 -79855,COc1ccc(C)c(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)c1,0,0.31591183,9028 -79885,CCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1,0,0.12970108,21312 -79897,CCc1cccc2c(C(=S)N3CCOCC3)c[nH]c12,0,0.31062064,9314 -79901,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.26611406,11812 -79902,CCOC(=O)c1oc2cc(OCC(=O)OC)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.3900714,6104 -79907,Cc1ccccc1NC(=O)NCCc1ccc(Cl)cc1,0,0.23795642,13710 -79920,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OC)cc1,0,0.48208606,3592 -79921,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(Cl)c1Cl,0,0.35954556,7180 -79922,CNC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N,0,0.41939223,5171 -79930,CC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2894048,10471 -79934,COc1ccc(CCN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC,0,0.29270023,10297 -79941,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)ccc21,0,0.8351343,181 -79969,CCc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2698489,11582 -79984,CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.43656898,4668 -79999,CC(C)N1CCC(NC(=O)NC2CCCCC2)CC1,0,0.22008707,14929 -80000,Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C,0,0.3243744,8629 -80029,CCCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.25362486,12634 -80034,CCOc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1,0,0.20126775,16255 -80039,Cc1ccnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)n1,0,0.16958036,18563 -80044,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,0,0.18020152,17821 -80061,CC(C)OC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.28871143,10511 -80065,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2cccs2)c1,0,0.24922745,12931 -80093,CC(C)CCn1nnnc1CN1CCN(c2ccc(F)cc2)CC1,0,0.120983966,21862 -80095,COc1ccc(-n2nnnc2SCC(=O)NCc2cccs2)cc1,0,0.17365672,18272 -80118,O=C(Nc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O,0,0.23396507,13971 -80123,CC(=O)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)cc1,0,0.13607676,20897 -80200,C/C(=N\NC(=O)C(N)=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.23714074,13766 -80201,COc1ccc(Cl)cc1NC(=S)NCCCN1CCCC1=O,0,0.17448413,18227 -80207,Cc1ccc(N/C=C/C(=O)c2cccs2)cc1,0,0.47144824,3845 -80221,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccccc1F,0,0.55496186,2249 -80226,CCn1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.18307585,17600 -80229,O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)c1ccccn1,0,0.27236038,11445 -80234,COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-],0,0.4636996,4016 -80246,COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21,0,0.36329085,7044 -80252,CCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1,0,0.17958002,17871 -80256,CCOc1ccc(NC(=O)Nc2ccccc2SC)cc1,0,0.34940484,7544 -80274,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2F)cc1,0,0.3991642,5785 -80275,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.18189487,17698 -80276,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.34019563,7918 -80277,COc1ccc(CCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)c(C)c1,0,0.14155762,20546 -80281,CS(=O)(=O)Nc1ccccc1C(=O)NCCSCc1ccccc1,0,0.19081597,17051 -80296,Cc1ccc(S(=O)(=O)Nc2nc3cc(C)c(C)cc3[nH]2)cc1,0,0.43000773,4846 -80320,COc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1,0,0.33486822,8145 -80335,CCC(=O)NC1CCN(C(=S)NC)CC1,0,0.2760141,11241 -80348,COC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1,0,0.8434137,159 -80349,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1cccc(Cl)c1,0,0.4928901,3341 -80351,CCOc1ccccc1NC(=O)Nc1ccccn1,0,0.19824874,16485 -80362,CCOc1ccccc1NC(=O)NCCC1=CCCCC1,0,0.18010156,17829 -80364,Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.32137743,8767 -80403,CC(C)(C)Nc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.18143557,17739 -80405,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.34663397,7653 -80406,CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O,0,0.88317573,85 -80416,O=C(NCc1ccco1)c1ccc(-c2cccc(Cl)c2)o1,0,0.29101774,10372 -80419,CCOc1cc(NC(=S)Nc2ccc(Cl)cc2)c(OCC)cc1NC(C)=O,0,0.5189916,2853 -80434,COc1ccc(Cl)cc1NC(=O)NCc1ccco1,0,0.17470807,18213 -80443,CCOC(=O)C1(C)NC(c2ccc(OC)cc2OC)C2C(=O)N(CC)C(=O)C21,0,0.18730451,17301 -80480,O=C(NCCCN1CCOCC1)C(=O)NCc1ccc(Cl)cc1,0,0.20904605,15701 -80489,CCN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.47079203,3856 -80493,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccccc2)cc1,0,0.22281952,14727 -80494,CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.16180716,19143 -80511,CC(NC(=O)c1ccc(Br)cc1Br)c1ccccc1,0,0.32618114,8544 -80531,CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.4861374,3491 -80546,COC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.17803319,17988 -80576,Cc1c(CN2CCCC(C)C2)c(O)n(CCO)c(=O)c1C#N,0,0.26887953,11633 -80604,CC(C)(C)NC(=O)Nc1ccc(Br)cc1,0,0.24495524,13214 -80607,NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.35272926,7426 -80626,O=S(=O)(NCCc1ccc(F)cc1)c1cccc2cccnc12,0,0.32955047,8386 -80627,CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.1560651,19532 -80630,CCCNC(=O)Nc1cccc(NC(C)=O)c1,0,0.1841246,17529 -80633,CCOc1ccccc1NC(=O)NC(C)c1ccncc1,0,0.23686035,13788 -80653,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.24869831,12971 -80656,CC(NC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.14505857,20319 -80657,CC(=O)Nc1ccc2nc(NC(=O)C(Cl)(Cl)Cl)sc2c1,0,0.42561856,4973 -80697,CC(C)N1CCC(NC(=O)Nc2ccccc2)CC1,0,0.23515967,13889 -80699,COC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1O,1,0.5904874,1812 -80711,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.19082126,17050 -80718,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)n2)cc1OC,0,0.17757392,18019 -80748,CC(C)(C)NC(=O)Nc1cccc(Cl)c1Cl,0,0.2266015,14468 -80754,CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1,0,0.24583456,13150 -80761,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(C)(=O)=O)cc1Cl,0,0.3403239,7906 -80770,S=c1[nH]nc(COc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.3193495,8865 -80773,CN(C)S(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.11288841,22294 -80782,CCCCNC(=O)N1CCN(c2ccccc2OCC)CC1,0,0.31790337,8939 -80800,Cc1ccc2c(c1)CCCN2C(=O)NC1CCCCC1,0,0.22616377,14493 -80815,CC(=O)c1ccc(NC(=S)NCCc2cccc(Cl)c2)cc1,0,0.40038022,5745 -80825,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccccc2)cc1,0,0.1968496,16588 -80832,Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.34841308,7583 -80841,COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.341674,7853 -80842,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1,0,0.22950983,14283 -80863,Cc1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.12859157,21385 -80874,CN1CCC(NC(=S)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.30274472,9734 -80911,COCCNC(=S)N1CCN(Cc2cccc(OC)c2)CC1,0,0.23948796,13596 -80920,CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.3052044,9597 -80921,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.40064794,5736 -80938,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.71223646,670 -80940,COc1cc([N+](=O)[O-])cc(/C=N/N(CCC#N)C(C)=O)c1O,1,0.54926175,2333 -80941,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(C(=O)O)s1,0,0.3191798,8873 -80943,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1,0,0.22560763,14527 -80950,O=C(N/N=C/c1cccnc1)c1[nH]ncc1Br,0,0.24398275,13284 -80955,FC(F)Oc1ccc(NC(=S)NCc2ccco2)cc1Cl,0,0.34528154,7710 -80956,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.43552405,4698 -80968,Cc1cccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)c1,0,0.5912414,1802 -80977,CN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1,0,0.16619141,18804 -80981,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.2559387,12476 -80985,CC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12,0,0.57942116,1948 -81007,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.36479986,6989 -81023,Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1,0,0.4829394,3566 -81028,CC(C)c1cc(N=NC(N)=O)cc(C(C)C)c1O,0,0.52292037,2788 -81064,COc1ccc(NC(=O)Nc2ccccc2SC)cc1OC,0,0.3158828,9029 -81072,CCCOc1ccc(Cl)cc1CNc1ccccc1,0,0.2735294,11381 -81125,c1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1,0,0.12528746,21593 -81145,CCOc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1,0,0.41975433,5165 -81188,CCn1ccnc1CN(C)Cc1nc(-c2ccccc2)no1,0,0.17682798,18080 -81212,Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C,0,0.22309762,14710 -81213,CCn1cc(CN2CCN(Cc3ccsc3)C(CCO)C2)cn1,0,0.22137554,14834 -81248,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(F)cc1,0,0.11823462,22011 -81252,CCOC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.15515843,19598 -81261,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1,0,0.24941172,12914 -81313,O=C1CCCC(=O)N1c1ccc(O)cc1,0,0.2534487,12651 -81334,O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccco1,0,0.38285503,6370 -81349,CC(=O)c1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1,0,0.36179787,7099 -81372,CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1,0,0.16555057,18848 -81392,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccc(O)cc1,0,0.65297645,1139 -81417,CCc1cc2c(=O)c(-c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O,0,0.24359,13315 -81429,CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.36181635,7098 -81431,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccncc1,0,0.580154,1936 -81433,O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1,0,0.3067207,9520 -81461,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.29261267,10300 -81487,Cc1cc(C)nc(N(C#N)Cc2ccc([N+](=O)[O-])cc2)n1,0,0.50048596,3187 -81488,Cc1c(Cl)cccc1N=C(N)N=C(N)N,0,0.28331715,10810 -81522,O=C(O)C1CCCCC1C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.16435546,18940 -81525,C=CCNC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.16558026,18845 -81556,COCc1cc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)ccc1OC,0,0.18989336,17117 -81567,CC#CC(=O)N1CCC(CCc2ccccc2)(C(=O)OCC)CC1,0,0.24632598,13121 -81572,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1cccc(OC(F)(F)F)c1,0,0.37094238,6754 -81579,CCCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(C)n1,0,0.31618294,9015 -81620,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccon2)CC1,0,0.11719293,22063 -81646,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.1951171,16706 -81650,Cc1nc(C(C)N(C)Cc2nc(Cc3ccccc3F)no2)c(C)s1,0,0.39471278,5944 -81652,COc1ccccc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,0,0.18548977,17435 -81664,COCC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1,0,0.5226918,2796 -81665,CC(=O)c1cccc(CN2CCN(C3CCCCC3)C(CCO)C2)c1,0,0.13098177,21211 -81678,CC(C)N1CCN(Cc2ccsc2)CC1CCO,0,0.20771293,15785 -81690,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccc(C)cc3n2)c1OC,0,0.27442175,11339 -81716,Cc1[nH]c2c(C)cccc2c1CN1CCC(CO)(Cc2ccccc2)CC1,0,0.58594394,1858 -81724,CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cn1,0,0.25432935,12584 -81745,CC(NC(=O)c1cc(COc2ccc3ncccc3c2)on1)c1ccc(F)cc1,0,0.2708331,11536 -81789,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)sc1C,0,0.15589036,19548 -81803,CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.30252793,9749 -81810,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)Nc2ccc(F)cc2F)C1,0,0.20018312,16338 -81819,Cc1ccc(CN2CCN(Cc3ccc(OC(C)C)cc3)CC2CCO)o1,0,0.20999889,15621 -81889,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123,0,0.18868259,17193 -81891,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)cc1OC,0,0.29374003,10254 -81972,O=C(NCCn1cccn1)c1cc(COc2c(F)cccc2F)on1,0,0.16144738,19180 -81981,CCN(CCn1cccn1)Cc1nc(-c2ccc(OC)cc2)no1,0,0.108102165,22522 -81982,COc1ccc(Cc2noc(CN(C)CCc3ccccc3)n2)cc1OC,0,0.26778013,11702 -81984,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2cccc(OCCO)c2)C1,0,0.22216949,14774 -82048,C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.1555002,19572 -82101,CCn1ccnc1CN(C)Cc1nc(-c2cccc(Cl)c2)no1,0,0.30498856,9610 -82217,CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)s1,0,0.48140272,3614 -82229,CC(C)N1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.16442148,18930 -82277,Cc1cc(C)n(CCNc2nc3nonc3nc2N2CCCCC2)n1,0,0.337608,8019 -82280,CCCn1ncc(CN2CCC(Cc3cccc(F)c3)(C(=O)OCC)CC2)c1C,0,0.059229642,23984 -82296,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCc1cccc(OC(F)(F)F)c1,0,0.11317753,22281 -82306,Cc1ccc(CN2CCN(Cc3ccc(OCCO)cc3)CC2CCO)o1,0,0.22539474,14548 -82308,CC(C)Oc1ccc(CCNC(=O)CC2C(=O)NCCN2C)cc1,0,0.090735786,23241 -82352,Cc1ccc(CN2CCN(Cc3cccc4nccnc34)CC2CCO)cc1,0,0.42105687,5128 -82358,COc1cccc(C(=O)C2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1,0,0.3443278,7752 -82393,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1,0,0.2920533,10328 -82503,COCC(C)NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.24377024,13301 -82513,Cc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)n1,0,0.38913926,6137 -82547,Cc1[nH]c2ccccc2c1CN1CCC(CO)(Cc2ccccc2)CC1,0,0.5023923,3157 -82572,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccoc2)CC1,0,0.22366539,14670 -82639,O=C(CCC1CCCN(C(=O)c2cccs2)C1)N1CCN(c2ccccn2)CC1,0,0.13953653,20671 -82660,CC(C)C(O)C1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.1688029,18621 -82740,CC(=O)c1cccc(CN2CCC(CO)(CCCc3ccccc3)CC2)c1,0,0.2490855,12941 -82742,Cc1oc(-c2cccs2)nc1CN1CCN(CC(C)C)C(CCO)C1,0,0.17253008,18350 -82743,COC(=O)c1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.15923259,19326 -82751,Cc1ccc(CN2CCN(C3CCOCC3)CC2CCO)cc1,0,0.17947222,17887 -82759,CCCn1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(C)n1,0,0.26323783,12004 -82761,Cn1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cn1,0,0.24998856,12878 -82798,Cc1nn(C(C)C)c(C)c1CN1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.19423093,16785 -82814,O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccccc1F,0,0.20165801,16230 -82853,CCN(CC)C1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C1,0,0.18270329,17636 -82889,COc1ccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1F,0,0.14345852,20422 -82926,CC(C)N1CCN(Cc2cccs2)CC1CCO,0,0.18502843,17466 -83003,O=C(NCC1CCCN(C(=O)c2cscn2)C1)c1ccccc1Cl,0,0.11920185,21960 -83019,Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1c1cccnc1,0,0.24013045,13554 -83038,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1,0,0.10712618,22569 -83042,COC(=O)CN(C)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.11523604,22177 -83047,Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1CO,0,0.27279773,11422 -83061,CCn1ccnc1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.23354436,13991 -83079,CCCn1ncc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1C,0,0.04160024,24091 -83088,CC(C)CCN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.16981065,18545 -83092,COc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1Cn1cccn1,0,0.18138477,17741 -83104,CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.2873006,10585 -83117,COC(=O)c1ccc(CN2CCC(CO)(Cc3cccc(OC)c3)CC2)cc1,0,0.2650768,11880 -83189,COc1cccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)c1,0,0.22576214,14521 -83195,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1C,0,0.14744732,20142 -83196,Cn1cc(CN2CCCC(C(=O)c3cc(F)ccc3F)C2)c2ccccc21,0,0.2966699,10075 -83213,COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,0,0.29784286,10014 -83214,CCOc1ccccc1CN1CCN(Cc2nc3c(s2)CCCC3)CC1CCO,0,0.23929471,13611 -83219,CC(=O)c1cccc(CN2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)c1,0,0.15091762,19898 -83257,CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.23281413,14046 -83292,CCCS(=O)(=O)N1CCC(Cc2ccc(OC)cc2)(C(=O)OCC)CC1,0,0.1924772,16918 -83319,C=CCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.23887697,13636 -83340,Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c1,0,0.3283201,8444 -83351,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cn(C)nc1C,0,0.15274933,19795 -83381,COc1cccc(C(=O)C2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c1,0,0.115516044,22156 -83392,CC#CC(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.24235639,13397 -83396,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(Cl)cc1,0,0.13589792,20905 -83432,COCCCNc1nc2nonc2nc1NCCSC,0,0.2853304,10689 -83485,CC(C)N1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.18721828,17311 -83498,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCO,0,0.48589343,3497 -83527,CCOc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1CO,0,0.17319463,18302 -83537,Cc1cnc(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)[nH]1,1,0.32925424,8400 -83538,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c(OC)c1,0,0.35767514,7250 -83546,Cc1ccc(CN2CCN(Cc3cn(C)nc3C)CC2CCO)o1,0,0.24495484,13215 -83547,COc1ccc(CN2CCN(Cc3csc(C(C)=O)c3)CC2CCO)c(C)c1C,0,0.21710505,15116 -83578,CCOC(=O)N1CCC(N2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)CC1,0,0.14249717,20479 -83612,COc1cccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c1OC,0,0.2619369,12086 -83647,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.09728061,23021 -83648,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1,0,0.49097922,3384 -83711,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,0,0.30246818,9754 -83712,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2cccc(C)n2)c1OC,0,0.13177909,21157 -83798,OC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1,0,0.5175084,2876 -83810,COP(=O)(NS(=O)(=O)c1ccccc1)OC,0,0.28207114,10887 -83819,COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1,0,0.28752977,10570 -83829,Cc1ncsc1C(=O)O,0,0.154612,19641 -83844,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCC1,0,0.14036848,20616 -83856,CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O,1,0.8930719,68 -83890,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)CC1,0,0.246031,13141 -83913,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.19175954,16977 -83922,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.3683514,6849 -83927,O=C(O)CCCCCNC(=O)/C=C/c1ccco1,0,0.18471064,17489 -83938,CCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.2944648,10208 -83950,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.3560759,7296 -83960,COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.36484602,6984 -83961,CCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.33728844,8027 -83970,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1,0,0.3924036,6023 -83981,CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(O)cc1,0,0.6113668,1553 -83983,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1,0,0.21117003,15542 -83995,C=CCC1(N(C(C)=O)c2ccccc2C)CCCCC1,0,0.28298718,10832 -84003,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.46842995,3919 -84004,CC(Sc1nnc(COc2ccccc2)n1Cc1ccccc1)C(=O)O,0,0.2425351,13386 -84018,Cc1cc(C)nc(NC(C)(C)C(=O)O)n1,0,0.28166914,10901 -84021,O=C(O)C1CC(O)CN1C(=S)Nc1ccccc1,0,0.20316401,16112 -84023,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.36517006,6966 -84033,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.28917488,10484 -84035,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.268187,11676 -84047,O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1,1,0.7602341,418 -84077,CCOC(=O)Cc1c(C)nc(SC)[nH]c1=O,0,0.14814462,20085 -84084,CC(C)OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.099789284,22911 -84087,Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.40709296,5560 -84089,Cc1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1C,0,0.68458116,862 -84092,CN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.6626856,1029 -84113,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F,0,0.6547333,1115 -84130,CC(=O)Nc1nc(N(C)C)nc(N(C)C)n1,0,0.25769743,12375 -84138,CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.37591594,6583 -84148,O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17794898,17995 -84188,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.14627452,20223 -84197,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.2563063,12447 -84218,Brc1ccc(-c2cn3ccccc3n2)cc1,0,0.44435942,4471 -84220,CCCC(C)C(=O)NCc1ccncc1,0,0.1849332,17478 -84221,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1C,0,0.3396175,7939 -84224,Cc1ccc(NCCCCO)cc1C,0,0.27837408,11090 -84229,O=Cc1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.48071915,3630 -84230,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3,0,0.4684985,3914 -84250,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Br)cc1,0,0.22757803,14406 -84270,CNC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C,0,0.4688546,3908 -84289,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCC2CCCO2)cc1,0,0.13892695,20711 -84300,CCC(C(=O)NCc1ccncc1)c1ccccc1,0,0.21673252,15142 -84312,COc1ccc(Cc2n[nH]c(=S)n2C)cc1Br,0,0.17432149,18237 -84325,CC(C)COC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O,0,0.06437493,23913 -84336,COC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O,0,0.3598208,7172 -84337,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C1,0,0.15970132,19297 -84352,O=S(=O)(Nn1cnnc1)c1ccc(F)cc1,0,0.16978166,18549 -84360,CCc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.22367057,14669 -84368,O=C(O)CSc1ncnc2sc3c(c12)CCCC3,0,0.15228099,19830 -84378,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1,0,0.16703503,18755 -84437,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.30850625,9426 -84458,CCOCCCNC(=O)c1c[nH]c2c(CC)cccc2c1=O,0,0.23010951,14241 -84465,COc1cc(-c2nc3cccc(C)n3c2NCC2CCCO2)ccc1O,0,0.58221376,1911 -84478,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.1772837,18037 -84483,CC(C)OC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.13517644,20948 -84506,Cc1ccc(C)c(N2CC(C(=O)O)CC2=O)c1,0,0.137887,20779 -84517,O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24594854,13144 -84525,O=c1[nH]c(Cc2ccccc2)nc2ccccc12,0,0.53810006,2530 -84536,Cc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1C,0,0.40257058,5680 -84546,CC(C)CSc1nc2ccccc2n1CC(=O)O,0,0.1544247,19655 -84553,CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(OC)cc1,0,0.42514995,4985 -84557,Cn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.2816622,10902 -84573,CC(C)OC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,0,0.26824847,11673 -84582,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.31820366,8926 -84598,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.3817791,6404 -84599,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccco2)c1OC,0,0.3620045,7092 -84610,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,0,0.35190567,7462 -84637,CC(C)CNS(=O)(=O)c1ccc(N)cc1,0,0.27459306,11325 -84675,CC(C)c1ccc(Nc2ncccc2C(=O)O)cc1,0,0.14365317,20407 -84681,CC1(C)Cc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)CO1,0,0.310138,9338 -84694,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.18866722,17194 -84698,NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.1811102,17765 -84701,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC,0,0.36928585,6819 -84707,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09065624,23246 -84719,O=C(O)CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O,0,0.17771648,18010 -84721,O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1,0,0.38946038,6126 -84754,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1,0,0.14919348,20020 -84756,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.17915656,17912 -84766,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,0,0.34407666,7764 -84780,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1,0,0.16627178,18798 -84781,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCC(=O)O,0,0.10250803,22799 -84793,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1,0,0.29128557,10360 -84808,O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.66115427,1045 -84864,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.28669605,10607 -84878,CC(C(=O)O)n1cnc2sc3c(c2c1=O)CCCC3,0,0.22438774,14628 -84912,Cc1ccc2[nH]c(=O)cc(C(=O)OC(C)C)c2c1,0,0.27647284,11212 -84915,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1OC,0,0.13225257,21122 -84930,O=C(O)CCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13317595,21056 -84944,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.19662763,16603 -84955,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.1971839,16564 -84956,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)n1,0,0.24500619,13204 -84957,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1,0,0.15719195,19452 -84972,CCN(CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.083514065,23462 -84976,CC(=O)NC1C(OCc2cccc(Br)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.16521128,18879 -84982,Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1,0,0.3964354,5881 -85011,CC1(C)CC(=O)C=C(N2CCOCC2)C1,0,0.14904784,20025 -85059,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1,0,0.5256994,2736 -85065,COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.70292395,730 -85067,CCOC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,0,0.44077906,4562 -85088,O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])o1,1,0.64032525,1259 -85090,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCCOC)cc1,0,0.14453007,20352 -85103,COc1ccc2c(c1)c(C(C)=O)c(C)n2C,0,0.29120627,10365 -85111,CCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.13928713,20689 -85118,Cc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1cccs1,0,0.29422918,10221 -85123,OC(COc1ccccc1)CN1CCCC1,0,0.13933274,20687 -85125,CN(C)N1C(=O)CC(N2CCCCC2)C1=O,0,0.1570436,19459 -85132,COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl,0,0.14648305,20209 -85149,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,0,0.20514485,15973 -85154,CCCOC(=O)Nc1cc(OC)ccc1[N+](=O)[O-],0,0.31456912,9095 -85183,CC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)c1C#N,0,0.6181717,1479 -85205,O=C(O)c1cccc(-n2cccc2/C=C\[N+](=O)[O-])c1,0,0.64499694,1204 -85207,CC(C(=O)O)n1nnc2ccccc21,0,0.17827532,17974 -85219,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1,0,0.13943371,20676 -85222,CN(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1[N+](=O)[O-],0,0.51489586,2915 -85227,Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,0,0.2981732,9990 -85265,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2,0,0.34931186,7550 -85267,O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccccc1F,0,0.4819571,3597 -85295,CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.18073499,17794 -85296,O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)no2)c1,0,0.27097243,11524 -85300,CCc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.27712837,11173 -85304,CCOC(=O)C1CCN(C(=S)Nc2ccc(C)cc2)CC1,0,0.1987269,16449 -85305,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1,0,0.5812951,1930 -85314,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1cccs1,1,0.15379068,19705 -85335,CCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.21297452,15394 -85341,Cc1cc(F)ccc1NCc1ccccc1[N+](=O)[O-],0,0.39474776,5940 -85353,CC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.40485975,5621 -85359,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3O,0,0.41743132,5224 -85376,CC(C)Nc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.46446717,4004 -85379,CC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1,0,0.24802311,13017 -85388,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1,0,0.18885916,17182 -85395,COc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3)cc2c1,0,0.50496626,3101 -85398,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.20159698,16233 -85404,Cc1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.37440902,6632 -85405,CNC(=O)Nc1ccc2nc(C)sc2c1,0,0.22705582,14440 -85426,CC(C)CN1CC(C(=O)O)CC1=O,0,0.15059683,19922 -85460,CCOC(=O)c1ccc2nc(C)c(CC)c(Cl)c2c1,0,0.5297776,2675 -85469,COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O,0,0.7172717,637 -85493,CCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.20900546,15705 -85494,NNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.19996898,16350 -85510,CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.33090666,8320 -85514,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl,0,0.7804373,336 -85532,Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.2974482,10036 -85534,Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1,0,0.7023229,732 -85542,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.31202644,9239 -85567,Cc1cc(C=C(C#N)C#N)ccc1N1CCCC1,0,0.43675676,4659 -85578,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1cnccn1,0,0.23460537,13925 -85581,O=S(=O)(CC(CN1CCOCC1)N1CCOCC1)c1ccccc1,0,0.3424928,7821 -85595,CCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.07333144,23762 -85635,COc1ccc(CCNS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2C)cc1OC,0,0.33267304,8248 -85644,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1,0,0.37958738,6472 -85650,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccccc1,0,0.45382527,4232 -85690,CC(=O)Nc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.19801505,16500 -85698,CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.39583522,5905 -85705,COc1ccccc1OCCSc1nc2ccccc2n1CCO,0,0.3755638,6601 -85712,CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1,0,0.33024925,8358 -85737,C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1,0,0.36301163,7061 -85743,CCOC(=O)c1c(-c2cccs2)csc1N,0,0.31828633,8923 -85771,O=C(O)c1ccc(NC(=S)N2CCCCC2)cc1,0,0.122613564,21769 -85772,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc[nH]1,0,0.27925655,11027 -85784,CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1,0,0.220511,14893 -85787,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.15832946,19381 -85798,Cc1ccn(CCC(=O)O)n1,0,0.29633233,10094 -85811,Cc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)no1,0,0.12447043,21646 -85814,COc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1cnnn1,0,0.13543743,20935 -85824,CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1,0,0.38877124,6148 -85825,CC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1,0,0.29299057,10285 -85840,CN=C(Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.33050632,8345 -85848,Cc1cc(C(=O)NC(C)Cc2ccccc2)cc(C)c1[N+](=O)[O-],0,0.36057886,7137 -85858,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(O)c1,0,0.3495601,7539 -85872,CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)NC1=S,0,0.5817164,1919 -85878,NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.1414505,20555 -85882,CS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.13198152,21143 -85890,O=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.16267227,19069 -85892,CC(C)CNC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.2962064,10101 -85912,COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1,0,0.34909263,7558 -85923,COC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.3746765,6628 -85928,COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1,1,0.3120869,9235 -85945,CC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.48645955,3486 -85965,Nc1nc2ccccc2n1C(=O)c1ccccc1,0,0.42063677,5141 -85992,CN(C)c1ccc2c(=O)[nH][nH]c(=O)c2c1,0,0.45578942,4187 -85994,CCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1,0,0.3665226,6906 -86004,COc1ccccc1C(=O)NNC(=O)C(=O)NCc1ccccc1,0,0.20321837,16107 -86024,O=Cc1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.26483563,11898 -86041,COc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cccs1,0,0.42518115,4982 -86046,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)s1,0,0.65849406,1072 -86053,CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC,0,0.18760695,17275 -86055,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.1246567,21633 -86056,NC(=O)N/N=C/c1cccc(OCc2ccc(F)cc2)c1,0,0.38705733,6215 -86079,Fc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,0,0.27227634,11448 -86081,CCN1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.17061818,18480 -86098,COc1ccc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC,1,0.7969446,276 -86110,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(O)cc1,0,0.24892293,12951 -86118,NC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.046891306,24069 -86120,Nc1ccc2nn(-c3ccccc3)nc2c1,1,0.5157869,2902 -86153,CCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC,0,0.15747125,19437 -86155,COC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1,0,0.19341984,16845 -86157,S=C(Nc1ccccc1)Nc1ccccc1Br,0,0.50323766,3137 -86177,COCCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.15011546,19955 -86229,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1,0,0.16138121,19187 -86241,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.24936877,12918 -86250,NC(=O)Cn1nnc(-c2ccc(CN3CCCCC3)cc2)n1,0,0.060620032,23966 -86263,COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.5854736,1864 -86311,O=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1,0,0.192422,16928 -86315,COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc2ccccc2c1,0,0.32087895,8794 -86317,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)c2nonc12,0,0.44491887,4461 -86320,C=CCN1C2CCCC1CC(NC(=O)Nc1cc(C)cc(C)c1)C2,0,0.21901035,15001 -86323,Cc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.29826745,9982 -86332,Cc1nc(N2CCOCC2)sc1C=O,0,0.44369754,4487 -86342,CCOc1ccc(C(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-],0,0.46976492,3882 -86349,Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1,0,0.43899918,4601 -86359,Cn1c(SCC(=O)Nc2nc(C(C)(C)C)cs2)nnc1C1CC1,0,0.13882989,20720 -86364,CN1CCN(c2ccc(Cl)cc2N)CC1,0,0.32556835,8568 -86372,CCOC(=O)/C(C#N)=N/Nc1ccccc1C#N,0,0.39245057,6021 -86381,COC(=O)CSc1nc(C)cc(C)c1C#N,0,0.2830526,10830 -86397,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1,0,0.28958157,10452 -86419,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C,0,0.31740615,8960 -86451,CC1CCCC(C)N1C(=O)COc1ccccc1F,0,0.11241952,22319 -86457,O=C(O)COc1ccccc1C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O,0,0.7072084,706 -86474,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,0,0.09767853,23001 -86491,CCC(=O)Nc1nc(-c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cs1,0,0.25622696,12457 -86493,O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1F,0,0.15663083,19491 -86497,C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1O,0,0.6129804,1530 -86505,COc1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.12483125,21621 -86508,COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.6683202,976 -86524,NC(=O)c1ccsc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.18066557,17796 -86529,CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.66100234,1046 -86533,Cc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2,0,0.0943948,23124 -86547,CCC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.24301192,13350 -86557,COc1ccc(Cn2nnnc2CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.343176,7796 -86568,COc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.24661693,13103 -86592,CC(=O)NCCc1nc2ccccc2n1CCOc1ccccc1,0,0.3123435,9223 -86609,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.16535404,18864 -86620,COc1cc(NC(=O)c2ccccc2C)c(OC)cc1NC(=O)CN1CCOCC1,0,0.23114786,14172 -86642,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O,0,0.092247754,23186 -86647,Cc1nc2ccccc2n1CCOc1ccc([N+](=O)[O-])cc1,0,0.30671147,9522 -86654,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC,0,0.13631865,20881 -86661,O=C(O)c1nn2cc(CCO)cnc2c1Cl,0,0.16261715,19075 -86666,C(=N/Nc1nc2ccccc2[nH]1)\c1ccccc1,0,0.64822835,1171 -86673,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.38008484,6452 -86674,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.2879186,10552 -86682,S=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1,0,0.32119882,8778 -86690,COc1ccccc1OP(C)(=O)Nc1ccc(Br)cc1,0,0.46827692,3926 -86695,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2)n1,0,0.4268781,4943 -86706,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1,0,0.1174757,22052 -86726,Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C,0,0.22859012,14347 -86742,CCOC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21,0,0.17128184,18445 -86744,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4Cl)ccc3n2C)CC1,0,0.38003898,6455 -86745,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Cl,0,0.45120925,4302 -86749,N#Cc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.43866783,4604 -86751,CC(=O)NC1=NN(C(C)=O)C(C)(CC(=O)OC(C)(C)C)S1,0,0.13910975,20698 -86782,CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21,1,0.48765022,3451 -86799,O=C(c1ccc(F)cc1)N1CCOCC1,0,0.18213426,17680 -86816,Cc1ccc(OCC(O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.13790004,20777 -86821,Cn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.26975343,11588 -86842,COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.3898842,6111 -86850,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3Cl)nc2n1,0,0.45458332,4211 -86852,CN(Cc1ccccc1)C(=O)N1CCOCC1,0,0.16983187,18541 -86857,CCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21,0,0.28364596,10789 -86864,COc1cccc(NC(=O)C(=O)NCCCn2ccnc2)c1,0,0.15978621,19289 -86877,CCC(CC)C(=O)N1CCN(c2ccccc2)CC1,0,0.2535915,12639 -86888,COc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.19481057,16733 -86890,Cc1cc(NC(=O)CCSc2ccccc2)no1,0,0.20116192,16266 -86905,Cc1ccc2c3c([nH]c2c1)C(=O)CC(C)(C)S3,0,0.40447283,5628 -86907,CCC(=O)c1ccc(OCC(=O)N2CCCC2)c(OC)c1,0,0.08258201,23493 -86917,CCOC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.369562,6808 -86918,O=C(NCc1ccccn1)C1CC(c2ccccc2Cl)=NO1,0,0.28574374,10669 -86922,CCN1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1,0,0.5728825,2025 -86923,CCOC(=O)c1cnc(SCC(=O)OC)nc1N,0,0.15628128,19518 -86957,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1,0,0.17714798,18056 -86962,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)c1,0,0.16649373,18787 -87008,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,1,0.45094573,4308 -87011,COc1cc(OC)cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.19853899,16460 -87013,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1C,0,0.27464873,11320 -87039,CC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,0,0.26409945,11949 -87048,Cc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,0,0.17193425,18392 -87051,Fc1ccc(-c2ncc3ccccn23)cc1,0,0.38326672,6350 -87082,C=CCOc1c(CNn2cn[nH]c2=S)cccc1OC,0,0.1619891,19123 -87091,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccccc1,0,0.26080948,12158 -87109,CCOc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)cc1,0,0.15774834,19414 -87124,Cc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.20262824,16156 -87130,CCOCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.20824559,15756 -87139,COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)cc1,0,0.33111915,8308 -87175,Cn1c(SCC2CCCO2)nnc1-c1ccc([N+](=O)[O-])cc1,0,0.16763327,18712 -87195,CCOC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)CC1,0,0.23932324,13607 -87215,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1,0,0.58008206,1937 -87221,CCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.17862888,17949 -87234,COc1cccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)c1,0,0.3981863,5823 -87247,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.10546331,22650 -87266,CCC(C)n1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.9067717,54 -87271,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.19085601,17046 -87275,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(C)cc1,0,0.20443238,16032 -87283,O=C(c1c(F)cccc1F)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.21021636,15607 -87303,COc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.16529146,18873 -87354,Cc1occc1C(=O)N/N=C/c1ccc(Br)s1,0,0.6873152,840 -87355,CCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.3453635,7703 -87381,S=c1nc(-c2ccccc2Cl)[nH][nH]1,0,0.3619026,7093 -87388,CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.49785903,3238 -87389,CC1(C(=O)N/N=C/c2ccccc2)CC1(Br)Br,0,0.42286777,5064 -87397,CCS(=O)(=O)CCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.18190874,17697 -87406,CC(C)(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.23400506,13968 -87418,CCOC(=O)CSc1ccc2ccccc2n1,0,0.276126,11234 -87437,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.47683233,3724 -87445,CCCC1CCC(c2ccc(/C(N)=N/O)cc2)CC1,0,0.40727052,5555 -87446,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.15174128,19856 -87465,COc1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1,0,0.6511094,1149 -87474,Cc1cccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)c1,0,0.1676006,18715 -87475,CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.46536535,3985 -87514,COCC(=O)NNC(=O)c1ccccc1OC,0,0.18890694,17178 -87550,CN1CCN(C(=S)c2cn(CCOc3ccccc3F)c3ccccc23)CC1,0,0.46706325,3945 -87555,COc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-],0,0.5759735,1982 -87556,Cc1ccc(S(=O)(=O)CCC#N)cc1,0,0.44064355,4566 -87587,CCOCCCNC(=S)Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC,0,0.28638193,10627 -87588,Cc1ccc2c(c1)c(=O)c1c3n2CCN(CC#N)C3CC1,0,0.2609631,12146 -87600,CCN(CC)/C(N)=N/c1nc(C)cc(C)n1,0,0.23812395,13695 -87624,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1,0,0.2483039,12996 -87636,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,0,0.37138936,6742 -87650,COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.4231528,5058 -87657,CCOC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.12797213,21428 -87682,CC1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.4132064,5367 -87693,CCC(=O)Nc1sc(C(=O)Nc2ccccc2OC)c(C)c1C(=O)OC,0,0.4232542,5050 -87697,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.68713784,843 -87718,N/C(=N\OC(=O)c1ccccc1)c1cccnc1,0,0.29418644,10225 -87721,N/C(=N\OC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.2560739,12465 -87722,N/C(=N\OC(=O)Cc1ccccc1)c1ccncc1,0,0.32453343,8622 -87735,COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.4341588,4731 -87786,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1F,0,0.4336576,4745 -87792,CCOC(=O)c1c(N)sc(C(=O)OC)c1C,0,0.23743643,13746 -87809,COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1,0,0.43747976,4640 -87821,O=C(NCc1cccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.13923612,20691 -87824,OC1CSc2nc3ccccc3n2C1,0,0.2607377,12164 -87859,CC(=O)Nc1n[nH]c(-c2ccc(C)cc2)c1C,0,0.2878195,10555 -87875,O=C(NCCOc1ccccc1Cl)c1ncn[nH]1,0,0.24230212,13399 -87881,CCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.18690826,17338 -87883,Cc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(C)c1,0,0.1244616,21647 -87916,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.1467593,20196 -87934,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,0,0.31344178,9158 -87942,S=c1[nH]nc(-c2ccco2)n1-c1ccc(Cl)cc1,0,0.32801446,8455 -87962,C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1cccc([N+](=O)[O-])c1,0,0.4610733,4077 -87973,O=[N+]([O-])c1ccccc1OCCCNCc1ccccc1,0,0.41644508,5258 -87979,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2cccc(C)c2s1,0,0.25152698,12783 -87985,CCOC(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1,0,0.34757072,7619 -87986,COc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1,0,0.18546632,17437 -87994,CC1CCN(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.31674755,8990 -88052,CCOc1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.36479986,6990 -88062,CCOc1ccccc1Nc1nc(N)nc(CN2CCCCC2C)n1,0,0.4562248,4176 -88094,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)C1CCCCC1,0,0.14875448,20048 -88095,O=C1CC2C(=O)NCCN2C(=NC(=O)c2ccccc2)N1,0,0.21744509,15097 -88116,COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1OC,0,0.49215415,3363 -88122,Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1,0,0.325577,8567 -88142,Cc1c(NC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.27369255,11376 -88174,CN(C)c1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(N(C)C)cc3)n2)cc1,0,0.7893557,304 -88224,NNC(=O)CCn1c2ccccc2c2ccccc21,0,0.20677835,15854 -88225,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccco1,0,0.26509118,11878 -88236,CCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.22261032,14741 -88239,Cc1cc([N+](=O)[O-])ccc1NCc1ccco1,0,0.377637,6525 -88249,CCOC(=O)C(C)(C)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.12291044,21750 -88261,O=c1oc(/C=C/c2ccccc2)nc2ccccc12,0,0.7514814,443 -88267,CC(NC(=O)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.34848005,7578 -88268,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.4166198,5250 -88277,COc1ccc(N2CC(C(=O)OC(C)C(=O)c3ccccc3)CC2=O)cc1,0,0.19728714,16555 -88282,CCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1,0,0.58390945,1883 -88320,CC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.5942106,1764 -88372,Cc1nnc(N(C)C(=O)c2ccncc2)s1,0,0.24119987,13487 -88410,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.26944497,11604 -88415,Cc1ccc(CC2CC(=O)N(c3nc(C)cc(C)n3)C2=O)cc1,0,0.26639557,11794 -88422,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)NCc2ccco2)c1,0,0.12516849,21599 -88431,OCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.37987536,6460 -88443,CCOC(=O)CCCC(=O)N1CCOCCOCCN(C(=O)CCCC(=O)OCC)CCOCCOCC1,0,0.10986485,22433 -88461,COc1ccccc1NC(=O)CC1SC(=N)N(c2ccccc2)C1=O,0,0.15369341,19712 -88471,Cc1ccc2c(c1)nnn2C1CCN(C(=O)Nc2ccccc2)CC1,0,0.17643607,18106 -88472,Cc1cc(C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,0,0.5447083,2397 -88487,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.45988926,4092 -88489,Nc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.073729075,23747 -88495,CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)C1CC1,0,0.27782854,11126 -88496,COC(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.33623627,8073 -88522,COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1,0,0.3857069,6268 -88540,CC(C)CC(=O)CC1(O)C(=O)Nc2ccccc21,0,0.30217576,9771 -88557,CCN(C(=O)c1ccc(Br)cc1)c1ccccc1,0,0.28596273,10656 -88571,CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1,0,0.08905776,23311 -88572,O=C(Nc1ccc(F)c(F)c1)c1ccco1,0,0.22402704,14646 -88597,CC(=O)NNC(=O)CCn1nnc2ccccc21,0,0.13445379,20992 -88603,O=C(CSc1ncnc2nc[nH]c12)Nc1ccc(Br)cc1Cl,0,0.3833156,6347 -88625,CSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1,1,0.44844076,4370 -88663,CCCCNC(=O)Cc1ccc(Br)cc1,0,0.20304857,16121 -88670,O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1,0,0.2564392,12438 -88692,O=C(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.16123113,19196 -88696,O=C(CNC(=S)NC(=O)c1ccccc1Br)c1ccccc1,0,0.4492267,4351 -88700,COc1cc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC,0,0.40745157,5545 -88701,Cc1nn(CC(=O)NC(C)c2ccccc2)c(C)c1[N+](=O)[O-],0,0.26252308,12052 -88709,CCC1CCCCN1C(=O)COc1ccc(F)cc1,0,0.12438858,21655 -88719,CC(C)CNC(=O)C(=O)NCCCN1CCOCC1,0,0.26604456,11818 -88728,N#Cc1ccccc1CSC1=NCCS1,0,0.20419173,16049 -88746,Cc1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1,0,0.4922995,3360 -88752,CCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC,0,0.35984257,7169 -88761,COc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.08439722,23438 -88776,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1ccccc1Cl,0,0.23263593,14063 -88798,CCC1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1,0,0.40239125,5686 -88804,Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc1,1,0.51061255,2986 -88808,Cn1c(=O)c2[nH]c(N3CCN(c4cccc(O)c4)CC3)nc2n(C)c1=O,0,0.17159098,18416 -88822,COc1ccc(OC)c(/C=N/NC(=O)C(=O)NCc2cccnc2)c1,0,0.2180503,15061 -88823,CC(=O)NNC(=S)NC(=O)c1ccc(C)cc1,0,0.379321,6483 -88834,O=C(c1ccccc1)N1CCn2c1nc1ccccc12,0,0.25790766,12361 -88850,C/C(CC(=O)NC(C)C)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.19612251,16644 -88859,CC(/C=C/c1ccccc1)=N/NC(=O)c1cccc(Br)c1,0,0.7017206,736 -88878,CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.17704742,18068 -88890,COc1ccc(CCN2C(=O)CSC2c2ccc(OC)c(OC)c2)cc1OC,0,0.334798,8149 -88891,Cc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.2953831,10155 -88909,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2)c(C)c1,0,0.18834043,17218 -88918,CCCCC(CCCCl)C(=O)Nc1ccccc1,0,0.5757764,1986 -88928,Cc1nc2ccccc2n1CCc1ccccc1,0,0.31002873,9346 -88946,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)=O)cc2)cc1OC,0,0.14222087,20500 -88951,COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1OC,0,0.50287503,3146 -88970,CC1CN(C)C(C)c2c1oc1ccc([N+](=O)[O-])cc21,0,0.34310314,7799 -88976,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1,0,0.24818508,13002 -88992,CCOC(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.106738,22593 -89012,COc1ccc(N/N=C/c2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1,0,0.53864115,2520 -89032,O=C/C(=C\Nc1ccc(Br)cc1)c1nc2ccccc2o1,0,0.71932626,619 -89034,O=C(/C=C/c1ccco1)NCc1ccc(F)cc1,0,0.34539232,7701 -89049,O=C(COC(=O)c1ccncc1)c1ccc(Br)cc1,0,0.18786198,17256 -89052,N=C1C(c2ccccc2)=C(O)CN1c1cccc(O)c1,0,0.57209283,2039 -89076,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.12442332,21650 -89091,Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1C,0,0.4471815,4397 -89098,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc(Cl)c1,0,0.08333659,23466 -89101,CCN(CC)C(=O)N1CCN(C(=O)N(CC)CC)CC1,0,0.16071361,19222 -89184,CCC(C)C(=O)Nc1nccs1,1,0.23336092,14001 -89211,CCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.42852962,4886 -89232,CC1(C)C(c2ccccc2)=NC(c2ccc(Br)cc2)N1O,0,0.41380692,5343 -89255,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1,0,0.26875356,11642 -89257,Nc1cccc(Nc2ccccc2)c1,0,0.4261114,4960 -89264,NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.5583406,2215 -89265,CC(=O)Nc1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.2509535,12816 -89272,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1C,0,0.11507378,22183 -89295,CCOCc1nnc(NC(=O)c2cccc(OC)c2)s1,0,0.2549313,12539 -89297,O=C(Cc1ccc(Cl)cc1)Nc1ncccn1,0,0.25195852,12763 -89298,CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.37418848,6637 -89332,O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccccc2)CC1,0,0.100981995,22859 -89349,Cc1nc2ccccc2n1C1CCN(C(=O)Nc2ccccc2)CC1,0,0.27578217,11253 -89356,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3)n2)cc1OC,0,0.15458882,19644 -89359,CCOc1nc(Nc2ccc(OC)cc2)nc(N2CCOCC2)n1,0,0.53759724,2540 -89366,C/C(Cn1nnc2ccccc21)=N\OC(=O)c1cc(F)c(F)cc1Cl,0,0.28605667,10651 -89367,CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.40837416,5518 -89373,O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.2055602,15950 -89413,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1cccnc1,0,0.5349772,2587 -89426,Cc1cccc(C(=O)Nc2nnc(COc3ccccc3)s2)c1,0,0.4114814,5433 -89430,CC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.10307121,22768 -89437,COc1ccc(CCNC(=O)c2ccc(Cl)cc2Cl)cc1OC,0,0.3054146,9585 -89440,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC,0,0.4054053,5600 -89454,COc1cc(-n2nnnc2SC)c(OC)cc1Cl,0,0.35405406,7377 -89475,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Br)cc1,0,0.25211117,12752 -89485,CCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O,0,0.3320677,8279 -89494,S=C(NCc1ccccc1)NC1CCCCC1,0,0.2858993,10659 -89508,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)CC,0,0.12668075,21514 -89522,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccccc1,0,0.162537,19082 -89583,CNC(=O)CSc1nnc(C(C)C)n1C,0,0.16344157,19005 -89608,C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.22157182,14824 -89610,C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(F)cc1,0,0.49634737,3273 -89628,COCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.24487704,13220 -89634,CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(C)=O,0,0.22583936,14516 -89635,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccn1,0,0.2458173,13151 -89640,COc1ccccc1/C=C/C=N/NC(=O)c1cnccn1,0,0.68066114,898 -89648,Cc1c([N+](=O)[O-])cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.44664168,4412 -89654,OCCNc1c2ccccc2nc2ccccc12,0,0.60611504,1613 -89657,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl,0,0.30117354,9828 -89667,CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.31039545,9324 -89674,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.16189165,19135 -89734,Cc1ncc([N+](=O)[O-])n1Cc1ccc(Cl)cc1,0,0.30914575,9395 -89747,Cc1ccc(C(=O)n2c(N)nc3ccccc32)cc1,0,0.6276059,1389 -89762,COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.38686258,6222 -89769,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1,0,0.22606781,14498 -89772,CC(Nc1ccccc1)c1cccnc1,0,0.21384192,15340 -89781,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCOC,0,0.10645065,22605 -89783,CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.26372078,11975 -89789,CCN(CC)C(=O)CSc1ncnc2sc(C)c(C)c12,0,0.2230169,14716 -89801,CCn1c(SCC(=O)OC)nnc1-c1ccccc1,0,0.1560324,19536 -89808,CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.1686189,18636 -89818,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.32528925,8581 -89840,CN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,0,0.30789804,9447 -89845,CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N,0,0.077553704,23654 -89849,NNC(=O)CSc1nnnn1-c1ccccc1,0,0.21519558,15254 -89858,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.5433058,2427 -89865,CCN(CC)C(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C,0,0.05857454,23992 -89867,CN(C)c1nc(N(C)C)nc(N(C#N)CCCl)n1,0,0.5309262,2655 -89874,CCOc1ccc(-c2nnn(CCC#N)n2)cc1OC,0,0.25603366,12466 -89879,CCc1nnnn1-c1ccc([N+](=O)[O-])cc1C,0,0.43338278,4751 -89882,CC(NC(=O)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.3917806,6045 -89892,Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1,0,0.45573598,4190 -89897,CC(=O)NC1C(Oc2ccccc2C)OC(CO)C(O)C1O,0,0.35479078,7351 -89898,Cc1ccc(-n2cccn2)cc1,0,0.31868017,8899 -89913,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cccs2)c(OC)c1,0,0.3489373,7564 -89914,COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1,0,0.8556744,139 -89922,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1,0,0.9547875,10 -89939,Cn1c(SCc2ccccc2)nnc1-c1ccco1,0,0.22095156,14864 -89940,O=C(N/N=C/c1ccc(Cl)cc1)C(=O)N1CCCCCC1,0,0.31437305,9109 -89958,Cc1cc(C)nc(SCC(N)=O)n1,0,0.1289805,21352 -89960,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.37067872,6766 -89963,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)C)cc1,0,0.18871132,17191 -89965,CC(C)CC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.11948832,21949 -89978,CC1Oc2ccccc2N(CC(=O)c2ccc(F)cc2)C1=O,0,0.2003825,16322 -89984,CC(=O)NC1=NN(C(C)=O)C(c2ccccc2)S1,0,0.18642382,17372 -89993,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.13480312,20972 -90018,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.07840221,23625 -90059,CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)c(C)c2)n1,0,0.18028383,17817 -90071,CC(=O)c1cccc(Nc2ccc(-c3ccccc3F)nn2)c1,0,0.4243017,5015 -90083,O=C(c1ccccc1)c1cnc[nH]1,0,0.27769974,11131 -90092,COc1ccc(CCN2C(=O)CC(C(N)=O)SC2=Nc2ccc(F)cc2)cc1OC,0,0.35908675,7197 -90096,CCc1[nH]nc2c1C(c1ccc(C)o1)C(C#N)=C(N)O2,0,0.5592294,2208 -90107,CCn1c(CNc2ccc(F)cc2)nnc1SCC#N,0,0.12699693,21492 -90124,COc1ccc(NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1,0,0.12631048,21536 -90136,S=C(Nc1ccccc1)N1CCOCC1,0,0.2550934,12526 -90138,Cc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.22899802,14314 -90145,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cccs1,0,0.27026603,11564 -90147,COc1ccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1,0,0.08684828,23375 -90176,CCNC(=O)CSc1nc(-c2ccccc2)cs1,0,0.20109838,16270 -90220,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.11860842,21993 -90242,O=Cc1ccccc1-n1cccn1,0,0.38571647,6266 -90272,CCCn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.31785512,8941 -90287,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=O)N1,0,0.16599786,18821 -90292,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)c1,0,0.141988,20514 -90305,Cc1cc(OCC(=O)N(C)C2CCCCC2)cc(C)c1Cl,0,0.16820066,18665 -90315,CCN1CCCC1CNC(=O)C(=O)Nc1ccccc1,0,0.24717787,13070 -90316,O=C(CCN1CCCCC1)Nc1ccccc1,0,0.23402727,13966 -90321,Cc1cccc(OC(C)C(=O)N/N=C\c2ccncc2)c1,0,0.33225852,8271 -90329,COc1ccc(/C(=N\O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.70976806,690 -90336,CC12COC3(C(=O)Nc4ccccc4F)CC1CCC32C,0,0.28138384,10926 -90356,CN(C)c1ccc(C=O)o1,0,0.43205842,4788 -90357,CC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.29053986,10400 -90371,CCCCC(=O)Nc1cc(OC)c(NC(=S)NC)cc1OC,0,0.2950426,10172 -90408,Cc1nc2cc(NCc3cccs3)ccc2n1C,0,0.35945565,7184 -90434,Brc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.3453029,7708 -90435,COc1ccccc1/C=N/NC(=O)CO,0,0.3952504,5923 -90437,Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2ccc(F)cc2F)CC1,0,0.41358936,5348 -90442,CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F,0,0.12959865,21317 -90446,CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1,0,0.39638916,5885 -90448,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,0,0.8755364,99 -90469,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.11016111,22420 -90478,CC(C)(C)C(=O)Cn1nc(Cl)nc1Cl,0,0.31802857,8930 -90480,CC(C)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2cccs2)cc1,0,0.22065942,14886 -90482,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.15461421,19640 -90505,O=C(c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1,0,0.29548103,10149 -90527,CC1(C)C2([N+](=O)[O-])CN3CN(C2)CC1([N+](=O)[O-])C3,0,0.21059503,15582 -90547,COC(C(=O)NNC(=O)CCc1ccccc1)c1ccccc1,0,0.21303838,15384 -90554,COc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.2436449,13310 -90558,CCCC(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.35725594,7260 -90583,O=C(NCc1ccc2c(c1)OCO2)c1ccco1,0,0.12402854,21669 -90591,N#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.1546272,19639 -90617,COc1ccccc1OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.16494134,18890 -90646,Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1,0,0.47022665,3870 -90654,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1,0,0.75063705,450 -90659,CCCC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.14812471,20088 -90670,COCCCNC(=O)Cc1coc2ccc3ccccc3c12,0,0.21976128,14948 -90678,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCCC1,0,0.19339728,16846 -90725,C/C(=N\NC(=O)c1ccncc1)c1ccc(N(C)C)cc1,0,0.5427694,2442 -90776,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1,0,0.27756917,11140 -90793,Cc1cccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C,0,0.13352115,21039 -90800,COc1ccc([N+](=O)[O-])cc1NCc1cccnc1,0,0.24225986,13403 -90819,CCOc1ccccc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13124898,21196 -90823,CCN(C(=O)c1c(N)cnn1C)c1ccccc1,0,0.24974687,12893 -90841,CCCn1cc(C(=O)O)cn1,0,0.14409548,20379 -90842,CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C,0,0.15868586,19361 -90844,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)cc1Cl,0,0.3071812,9487 -90849,COCCCNC(=S)N1CCN(c2ccccc2)CC1,0,0.30453223,9638 -90863,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(N)cc1,0,0.50607574,3077 -90875,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,0,0.19885266,16441 -90879,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1,0,0.13547902,20932 -90898,CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.3047126,9622 -90990,CC(=O)Nc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.40714303,5557 -91010,C/C(CC(=O)NCc1ccccc1)=N\NC(N)=S,0,0.36331087,7043 -91038,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.109981716,22428 -91055,COc1ccc([N+](=O)[O-])cc1NCc1ccco1,0,0.2776183,11136 -91074,c1cncc(CNc2ncnc3sc4c(c23)CCCC4)c1,0,0.4826887,3575 -91093,COCCNC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.2260194,14501 -91101,CCOC(=O)c1ccc(N=C2SC(C(=O)NC)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.30689085,9511 -91108,CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C,0,0.75928783,422 -91119,C=CCn1c(SCC(=O)NCCO)nc2sc(C)c(C)c2c1=O,0,0.2254755,14542 -91147,COc1ccccc1-c1n[nH]c(=S)n1N,0,0.2150949,15261 -91177,O=Cc1c(N2CCOCC2)nc2ccccn2c1=O,0,0.4274868,4923 -91184,COc1cccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1,0,0.4179686,5211 -91188,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.48170504,3604 -91227,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.11604938,22122 -91235,N#Cc1c(-n2cccc2C=O)sc2c1CCCC2,0,0.5673586,2118 -91253,O=C(NC(=S)NCCCN1CCOCC1)c1ccc(Br)cc1,0,0.31600118,9026 -91256,Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.5114784,2967 -91282,O=C(O)c1cnn2c(-c3ccc(F)cc3)ccnc12,0,0.13238353,21113 -91321,CCC(C)(C)NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.20131987,16248 -91322,CC(C)CNC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.08092509,23552 -91325,O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,0,0.26012465,12201 -91332,CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.30227178,9764 -91333,O=C1Cc2ccccc2C(c2ccc(Cl)cc2Cl)N1,0,0.64801776,1176 -91347,O=C(CCS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.33359414,8202 -91392,CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2947931,10184 -91409,CN(C)CCCNC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3,1,0.62865776,1378 -91427,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1cccc(F)c1,0,0.2645189,11914 -91433,CCOC(=O)c1sc(NC(=O)c2ccccc2OCC)nc1C,0,0.3880856,6175 -91439,Cc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.49279386,3347 -91468,Cc1ccc(N2CC(=O)N(CC(=O)O)C2=O)cc1,0,0.11356915,22260 -91485,COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c2cccs2)c1,0,0.3311064,8310 -91488,Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1,0,0.33946174,7945 -91516,CCN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.19373745,16823 -91527,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)C)cc1,0,0.32526603,8583 -91536,C/C(=N\NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.5397213,2493 -91538,Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1,0,0.32034615,8816 -91569,CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O,0,0.32390597,8656 -91581,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCN(c2ccccc2)CC1,0,0.169935,18532 -91589,COc1ccc(Cl)cc1NC(=O)CCc1nc(-c2ccccc2F)no1,0,0.26854992,11657 -91592,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)cc2)CC1,0,0.3365999,8059 -91595,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCOC(C)C)ccc3c2=O)cc1,0,0.2824494,10865 -91599,Cc1ccccc1OCC(=O)N/N=C/C=C/c1ccccc1,0,0.6075471,1597 -91605,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N,0,0.60823864,1591 -91609,COc1ccc(OC)c(CNC(=O)c2coc(=O)c3ccccc23)c1,0,0.25936216,12248 -91622,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(Br)cc1,0,0.3351537,8125 -91629,CCCCCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.40782803,5533 -91648,COc1ccc(CCNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1OC,0,0.17547795,18160 -91652,Cc1cccn2c(Nc3ccccc3)c(-c3ccccn3)nc12,0,0.73942566,508 -91654,Cc1c(NC(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.29048577,10402 -91673,CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.32956204,8385 -91674,CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.29767004,10024 -91687,CCC(=O)Nc1nc(-c2ccccc2)nc(SC)c1C(C)=O,0,0.19440724,16766 -91712,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.37423936,6636 -91718,Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1,0,0.2061733,15900 -91725,COc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1,0,0.35989147,7166 -91758,CSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O,0,0.11830721,22008 -91775,C=CCn1c(CCCNC(=O)c2ccccc2OC)nc2ccccc21,0,0.35702014,7269 -91795,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3cccc(C)c3)n2O)cc1,0,0.5607487,2184 -91807,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1,0,0.30710113,9488 -91812,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(C)cc1,0,0.0977589,22995 -91855,CCCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C,0,0.81409377,223 -91870,CC1(C)CC(=O)C=C(NNC(=O)OC(C)(C)C)C1,0,0.1469889,20178 -91873,CN1CCC(=NNC(=O)COc2ccc(Cl)cc2)CC1,0,0.36492378,6978 -91925,CCOC(=O)c1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.20221819,16185 -91933,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1C,0,0.28835765,10533 -91964,CCNc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.36389685,7027 -91976,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.42212525,5088 -92028,Cc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1C,0,0.20212662,16191 -92030,CCOC(=O)C1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1,0,0.33609816,8079 -92036,CC(C)COC(=O)c1ccccc1OC(=O)c1ccncc1,0,0.22652596,14471 -92056,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl,0,0.22692858,14449 -92059,COc1ccc(Br)cc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.15932842,19321 -92071,CN1CCN(C(=S)c2cn(Cc3ccccc3)c3ccccc23)CC1,0,0.47828957,3691 -92082,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1ccco1,0,0.28958872,10451 -92091,O=C(Nc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2113284,15532 -92129,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.13285825,21083 -92132,O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)N1,0,0.6648537,1009 -92133,COc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1OC,0,0.38060263,6437 -92143,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1,0,0.14493673,20326 -92193,O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1,0,0.19976872,16371 -92195,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1,0,0.3625236,7078 -92196,CCOc1ccc(/C=N/Nc2ccccn2)cc1,0,0.44111758,4554 -92203,Cc1c(Cl)cccc1NC(=O)CN1CCN(CCN=CC2=C(O)CC(c3ccccc3)CC2=O)CC1,0,0.44412842,4478 -92210,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.15191142,19850 -92218,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1F,0,0.14368738,20404 -92239,Cc1ccc(NC(=O)C(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.19255051,16906 -92247,COc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,0,0.40170166,5707 -92256,CC(NC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.27664825,11205 -92263,CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C,0,0.37763008,6527 -92265,Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1,0,0.09533968,23092 -92269,COCc1cc(C)nc2sc(C(=O)NN)c(-n3cccc3)c12,0,0.5385354,2521 -92272,COC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.337516,8020 -92284,CNc1cc(F)nc(F)n1,0,0.29874384,9952 -92296,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(SCC)oc1C,0,0.5228347,2789 -92299,Cc1cccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n1,0,0.17008775,18522 -92300,Cc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1,0,0.2176513,15085 -92303,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccccc1F,0,0.3644942,7000 -92309,OCCOCCOc1ccccc1OCCOCCO,0,0.15513471,19600 -92331,CCOP(=O)(O)c1cccc(OCCOCCOc2cccc(P(=O)(O)OCC)c2)c1,0,0.28950012,10460 -92337,O=C1CSC(c2ccccc2)N1CC(O)c1ccc([N+](=O)[O-])cc1,0,0.18458353,17503 -92353,CC(=O)C1=C(O)C(=O)OC1c1ccc(C)cc1,0,0.23194294,14109 -92391,COC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1,0,0.1030332,22769 -92397,CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CC(C)(C)CC2=O,0,0.2213239,14838 -92402,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,0,0.4788508,3678 -92467,C=CCON/C(CCC)=C1\C(=O)C(C(=O)OC)C(C)(C)CC1=NC,0,0.17407969,18252 -92498,Cc1nc2c(ccc3c([N+](=O)[O-])cccc32)c(C)c1C,0,0.8464078,151 -92500,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1,0,0.6787792,904 -92509,CCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C,0,0.73328984,548 -92522,O=C1[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1,0,0.59245294,1788 -92525,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)=C(O)C2)cc1,0,0.40967906,5489 -92542,CN(C)C(=O)c1ccc2c3c(cccc13)CC2,0,0.44671914,4410 -92554,CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.31990698,8832 -92556,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1F,0,0.50569075,3083 -92567,CCOC(=O)CC(NC(=O)c1ccccc1)c1ccc(OC)cc1,0,0.20029248,16330 -92572,CCc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.418861,5187 -92585,Cc1nc(Cl)c(C(=O)Nc2cccc(F)c2)c(C)c1Cl,0,0.5726015,2031 -92586,CCCCCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.2718441,11464 -92587,COC(=O)c1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1,0,0.23118769,14167 -92602,COc1ccccc1OCCNC(=O)C(=O)c1c[nH]c2ccccc12,0,0.4289686,4874 -92603,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S,0,0.2244938,14617 -92608,CCC/C=N/NC(=O)c1cccc(Br)c1,0,0.4264482,4952 -92670,CCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.11816219,22017 -92685,CCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(OC)cc12,0,0.60010916,1692 -92693,COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1OC,0,0.43700504,4655 -92695,COc1ccc(NC(=O)CO/N=C2/CCCc3nonc32)c(OC)c1,0,0.28362513,10792 -92702,CSc1ccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)cc1,0,0.31903735,8882 -92711,O=C(NCCO)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.41278195,5390 -92724,Cc1ccc(C)c(NC(=S)Nc2cccnc2)c1,0,0.4173294,5231 -92791,CCOc1ccccc1NC(=S)N(CCC(C)C)C1CCN(C(C)=O)CC1,0,0.16941978,18576 -92793,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2,0,0.43425292,4728 -92799,COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1,0,0.38248056,6385 -92801,COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.26827845,11671 -92813,COc1ccccc1-n1ccnc1SCC(=O)NC(C)(C)C,0,0.1389085,20712 -92850,CCOC(=O)C(NC(C)=O)C(O)c1ccc([N+](=O)[O-])cc1,0,0.15683696,19479 -92851,NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.29894572,9944 -92854,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-],0,0.3672842,6888 -92878,CCOC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1,0,0.29849088,9966 -92885,Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.15316525,19757 -92901,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCCC1,0,0.15984322,19286 -92920,O=C(Cc1cccs1)N/N=C/C=C\c1ccccc1[N+](=O)[O-],0,0.6112389,1554 -92922,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.46241966,4047 -92936,c1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCCCC4)c23)cc1,0,0.6044028,1638 -92945,Cc1cc(C(=O)Nn2c(C)nc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.26556438,11854 -92967,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.064269654,23917 -92994,CCOC(=O)CSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.20760383,15798 -93001,Cc1cccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)c1,0,0.67444307,934 -93010,Nc1ccc2nc(SCc3cccc(F)c3)sc2c1,0,0.24932194,12923 -93012,COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)cc1,0,0.15717943,19454 -93024,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.10817166,22520 -93028,Cc1ccc(OCC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])c1,0,0.5419904,2454 -93032,CCCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.33937627,7949 -93033,C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.22301179,14718 -93039,CC(C)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,1,0.65561813,1102 -93049,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CC=C(c2ccccc2)CC1,0,0.23307858,14025 -93060,CCOC(=O)N/N=C(/C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.28461373,10728 -93064,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1,0,0.5082735,3030 -93074,COCCN1Cc2cccc(C(=O)Nc3ccc(C)cc3)c2C1=O,0,0.33500844,8136 -93084,CC(Nc1nc(N2CCN(CCO)CC2)nc2ccccc12)c1ccccc1,0,0.39770865,5836 -93090,COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1,0,0.2520215,12758 -93097,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)c1,0,0.58359253,1891 -93101,Cc1cccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)c1,0,0.6216907,1451 -93106,CCC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2,0,0.11210882,22331 -93107,CCCC(Oc1ccc(Br)cc1)c1nc2c3cc(OC)c(OC)cc3nc(=S)n2[nH]1,0,0.74083674,497 -93108,COc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1,0,0.3052013,9598 -93119,COc1ccc(N2C(=O)CSC2c2ccccc2[N+](=O)[O-])cc1,0,0.46645534,3962 -93124,O=C(N/N=C/c1cc(Br)c(Br)s1)c1ccncc1,0,0.6425722,1231 -93148,CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3579554,7237 -93163,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2)CC1,0,0.1306981,21239 -93165,COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.17626505,18115 -93199,O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.22735953,14420 -93200,CCOC(=O)c1c(C=O)c2ccccc2n1CC,0,0.5360527,2567 -93209,Nc1c(C(=O)Nc2ccc(F)cc2)sc(=S)n1-c1ccccc1F,0,0.636775,1285 -93260,COc1cccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)c1,0,0.1018227,22818 -93261,COc1cccc(CNC(=O)CCSCc2ccccc2F)c1,0,0.10551461,22649 -93273,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CC(C)CC(C)C2)o1,0,0.13739185,20804 -93275,O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC2(CC1)OCCO2,0,0.15433218,19667 -93281,CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N,0,0.37577993,6592 -93340,CCOc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc1,0,0.1708388,18470 -93363,COCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.1531318,19761 -93366,CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.3965081,5877 -93411,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(OC)cc1,0,0.196132,16641 -93433,CN(C)C(CNC(=S)Nc1ccc(F)cc1)c1cccnc1,0,0.27859962,11077 -93459,CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.10101994,22858 -93469,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.38273555,6376 -93491,CCOC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2OC)nn1,0,0.09257454,23179 -93500,COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21,0,0.2656035,11846 -93532,O=c1c(Cl)c(NCc2ccco2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.30332798,9700 -93534,CCCCN(C)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C,0,0.37586194,6585 -93548,Cc1cccc(C)c1NC(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.17603846,18127 -93554,CC(C)N1C(=S)SC(C)(C)C1n1oc(=O)n(-c2cccc(Cl)c2)c1=O,0,0.31954443,8854 -93563,CC(=O)Oc1ccc(C2(C)CC(C)(C)NC(=S)N2C)c(OC(C)=O)c1,0,0.23980865,13577 -93586,Cc1cc(Cl)ccc1OCCn1cncn1,0,0.18605584,17392 -93589,CCC(=O)NNc1ccc(Br)cc1,0,0.2825702,10855 -93599,CCOCCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.27254754,11434 -93604,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(F)cc2)cc1OC,0,0.27339718,11390 -93612,CCOC(=O)c1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.104266904,22702 -93620,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NN)cc1,0,0.36261964,7076 -93622,COc1ccccc1NC(=O)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.3912199,6061 -93625,Cc1cc(C)cc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)c1,0,0.19733904,16552 -93627,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.10046032,22884 -93628,CC1CCC(C(C)C)C(=O)/C1=C\c1ccc(NC(=O)CCC(=O)O)cc1,0,0.26133257,12123 -93659,COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)c1,0,0.21516852,15256 -93670,CCOc1ccccc1N(C)C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,1,0.689894,822 -93671,O=C(NCC1CCCO1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.15946051,19313 -93684,CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.08676148,23378 -93708,CCCN(CCC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.07923215,23605 -93728,CCN(CC)CCNC(=O)/C(=C/c1cn(CC)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.54935956,2332 -93748,COC(=O)c1ccc(NC(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.13962074,20667 -93760,CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)CC1,0,0.3018132,9791 -93765,COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2P(=O)(OC)OC)cc1,1,0.7719511,376 -93766,COc1cc(/C=N/Nc2ccccn2)cc(OC)c1O,0,0.7030802,729 -93770,Cc1c(C(c2ccc(O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.17271093,18335 -93789,COc1ccc(C(CC(=O)O)NC(=O)COc2cc(C)ccc2C)cc1OC,0,0.16946308,18570 -93815,NC(=O)c1ccc(/C=N/O)nc1,0,0.42781872,4912 -93822,CCCCN(CC)CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.09551268,23083 -93823,COc1ccccc1NC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O,0,0.22611237,14496 -93830,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1OC,0,0.44686466,4406 -93879,N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O,1,0.9269256,30 -93882,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1C,0,0.2493951,12915 -93885,O=C(NCc1ccco1)C1CC(c2ccc(F)cc2)=NO1,0,0.4216365,5105 -93893,Cc1ccccc1NC(=O)C(Cc1ccccc1)n1cccc1,0,0.20342904,16093 -93895,Cc1ccc(N(C(=O)Cc2cccs2)C2C=CS(=O)(=O)C2)cc1Cl,0,0.15836717,19379 -93904,CC1Nc2ccccc2C(=O)N1NS(C)(=O)=O,0,0.21996044,14934 -93911,COCCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.1460273,20246 -93924,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.05100566,24051 -93927,COc1cccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.20028621,16331 -93933,COc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.22488427,14582 -93947,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1OC,0,0.3365151,8065 -93948,COc1ccc(/C=C/C(=O)Nc2cccnc2)cc1OC,0,0.46393612,4012 -93953,CCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C,1,0.35477704,7352 -93955,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1Cl,0,0.14693497,20183 -93958,O=C1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,0,0.50820225,3031 -93968,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1,0,0.30784467,9451 -93980,CC1(C)OC(=O)C(=CNC(CO)C(=O)O)C(=O)O1,0,0.30280823,9728 -93981,NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.23319417,14016 -93982,Cc1ccccc1NC(=O)c1cc2ccccn2n1,0,0.32879624,8421 -93998,COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.092113465,23193 -94000,Cc1cc(C)cc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.24868704,12973 -94005,CCOC(=O)C1CCCN(c2c(NCCc3ccccc3)c(=O)c2=O)C1,0,0.1944393,16763 -94026,Cc1ccc(CNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.1366764,20854 -94029,O=C(NCc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1,0,0.2072566,15822 -94072,Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C)C)nc2n1,0,0.16262694,19073 -94078,CC1=NN(c2ccccc2)C(=O)C1=C(C)C,0,0.18390179,17546 -94102,Cc1cc(C(=O)NCc2ccc(F)cc2)n(-c2ccccc2)n1,0,0.12521245,21596 -94136,CCOC(=O)NC(O)C(=O)c1ccc(F)cc1,0,0.16345583,19001 -94180,Cc1ccc(CNC(=O)C2CC(=O)N(CCC(C)C)C2)cc1,0,0.14690816,20184 -94186,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1,0,0.389153,6136 -94192,CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1F,0,0.47418353,3785 -94204,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)N1CCCCC1,0,0.2648898,11891 -94216,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1,0,0.32485032,8603 -94218,Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1,0,0.23800327,13703 -94257,O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.25564873,12489 -94272,Cc1ccc(CN2CCSc3ccc(C(=O)NCc4ccco4)cc32)cc1,0,0.13013868,21287 -94282,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)NC(C)C,0,0.12657163,21520 -94291,CCc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.13028528,21270 -94307,O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1,0,0.42542937,4976 -94310,CN(C)c1ccc(CNC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.26607493,11813 -94322,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.18835086,17216 -94326,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.0716924,23798 -94341,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.27733368,11158 -94388,COCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.13555531,20928 -94389,COc1cccc(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.39157563,6051 -94409,COc1ccccc1NC(=O)CSc1ccc(-c2cccs2)nn1,0,0.2152591,15250 -94435,COc1ccc(Nc2n[nH]c(N)c2C(N)=O)cc1,0,0.28522113,10701 -94449,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)cc1,0,0.16643573,18793 -94456,COc1ccc(C2=NOC(C(=O)N(C)Cc3ccccc3)C2)cc1,0,0.2785558,11080 -94462,Cc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.3309816,8314 -94467,CCCCN(C)c1c(N2CCC(C(=O)OCC)CC2)c(=O)c1=O,0,0.096495144,23049 -94507,CC(C)NC(=O)/C=C/C(=O)O,0,0.2875285,10571 -94508,O=C(O)/C=C/C(=O)NCCc1ccccc1,0,0.1765935,18097 -94534,Cc1ccc(CN2CCN(CC(=O)O)C2=O)cc1,0,0.14834034,20075 -94542,CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.41507033,5300 -94570,Cc1cc(C)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1,0,0.060030162,23972 -94575,N/C(=N\N=C\c1ccc(O)cc1)c1nonc1N,0,0.62095463,1457 -94598,COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1,0,0.26127693,12128 -94617,CCOc1ccc(C(CC(=O)O)NC(=O)CCCOc2ccc(Cl)cc2C)cc1,0,0.23418725,13954 -94624,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1,0,0.084964156,23424 -94627,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)C(C)(C)C)nc32)cc1,0,0.15357101,19723 -94639,Cc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(F)cc2)cc1,0,0.34845957,7580 -94651,O=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.21674412,15141 -94671,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)C1,0,0.45327285,4244 -94676,Cc1ccc(Cl)cc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.37569472,6596 -94699,CCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.1305732,21250 -94715,CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.1277761,21440 -94742,CC1CC(CC(C)C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.23801596,13702 -94750,COCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.19092871,17037 -94803,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NC(C)CC)ccc21,0,0.07339994,23759 -94806,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.31686288,8985 -94853,Cc1ccc(Nc2c(-c3ccco3)nc3nc(C)cc(C)n23)cc1,0,0.6772129,910 -94887,CCCCNC(=O)C1CCCN(S(=O)(=O)CC)C1,0,0.21917015,14990 -94914,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.18325515,17590 -94916,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2C)c1,0,0.29570928,10135 -94925,S=C(Nc1cccc(Br)c1)N1CCn2cccc2C1c1cccnc1,0,0.20889112,15714 -94949,CCC(C)NC(=O)Cn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.10293662,22774 -94952,Cc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.4433997,4497 -94953,COc1ccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)cc1,0,0.5036495,3129 -94994,COc1ccccc1CCNC(=O)CSc1ccc(-c2cccs2)nn1,0,0.16042572,19241 -95026,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.1672874,18739 -95030,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)(=O)C2,0,0.30213523,9776 -95043,COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1,0,0.34068108,7894 -95084,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c1C,0,0.3304471,8348 -95097,CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.5314118,2642 -95100,Cc1cccc(Nc2c(-c3ccc(O)cc3)nc3ncccn23)c1,0,0.73370636,545 -95115,CC(C)c1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.122674584,21765 -95116,COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1,0,0.5540866,2266 -95126,COc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC,0,0.37375215,6655 -95130,Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1,0,0.45642126,4169 -95132,COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.6669584,990 -95137,COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1,0,0.47391754,3789 -95158,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1,0,0.26294267,12018 -95203,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCC1,0,0.3213681,8769 -95215,OCCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.18800084,17247 -95216,CCCc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1,0,0.35257018,7433 -95225,CCOC(=O)c1cnc(-c2ccccc2)nc1N1CCOCC1,0,0.18128279,17749 -95264,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1cccc(F)c1,0,0.41137502,5434 -95270,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.16586845,18830 -95287,CCOC(=O)Cn1nc(C)c(NC(=O)COc2cccc(Cl)c2)c1C,0,0.21077585,15573 -95316,O=[N+]([O-])c1ccc(N=NNc2ccccc2)cc1,0,0.4241603,5020 -95330,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.4097486,5487 -95344,O=C(CC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.3025048,9752 -95348,CC1(C)CNC(=O)CC(C)(C)N1,0,0.22918592,14300 -95374,COc1ccccc1-c1cc(N)n(S(=O)(=O)c2cccc3nsnc23)n1,0,0.41419375,5330 -95385,CCN(C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.09550796,23084 -95391,CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.23473105,13913 -95406,Cc1ccnc(N=Cc2nc(-c3ccccc3Br)oc2O)c1,0,0.6460227,1192 -95411,CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1,0,0.28755364,10566 -95446,COc1ccc(NC(C)=O)cc1C,0,0.26559818,11847 -95450,Cc1ccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c(Cl)c1,0,0.30172667,9797 -95464,Cc1ccc(N=Cc2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1,0,0.7964948,280 -95487,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC,0,0.372168,6709 -95497,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br,0,0.20742601,15810 -95527,COc1ccc(N2CCC(CNC(=S)Nc3ccc(C)cc3C)C2)cc1,0,0.33365762,8197 -95536,CCN(CC)c1ccc(N=Cc2cc(Br)ccc2O)cc1,1,0.8372882,175 -95565,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccc(C)c(Cl)c2)cc1,0,0.21932033,14980 -95574,CCCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.22616507,14492 -95584,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl,0,0.5857925,1862 -95590,COc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1,1,0.68264544,875 -95601,O=C(O)c1cc(Sc2ccc(Br)cc2)nc2ccccc12,0,0.37779355,6518 -95620,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.16524452,18875 -95630,Cc1c(NS(=O)(=O)c2cccs2)cccc1-c1nc2cccnc2s1,0,0.7842477,323 -95650,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1Cl,0,0.41242462,5400 -95659,CCOC(=O)c1c[nH]c2nc(C)ccc2c1=O,0,0.26769018,11708 -95668,COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.2957492,10132 -95672,Cc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1,0,0.5010244,3178 -95681,Cc1cccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c1,0,0.47133154,3850 -95689,CCc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.041885424,24089 -95728,CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)s1,0,0.30150238,9808 -95732,Cc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,0,0.30454656,9636 -95736,CC(C)(C)CC(=O)NCCc1csc(-c2ccccc2)n1,0,0.12114542,21854 -95737,CCc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.24631242,13123 -95748,Cc1ccc(-c2nc(C=Nc3ccc(O)cc3)c(O)o2)cc1,1,0.41561496,5282 -95755,COCCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1ccncc1,0,0.30406788,9656 -95768,CC(C)CCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)C)CC1,0,0.18233259,17663 -95769,CC(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.20863214,15731 -95783,Cc1c(C(=O)NCCn2ccc3ccccc32)cccc1[N+](=O)[O-],0,0.35790145,7240 -95788,COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O,0,0.60477597,1631 -95793,CCOC(=O)Cn1c(=NC(=O)C2CC2)sc2c(C)cc(C)cc21,0,0.23348929,13993 -95794,COc1ccc(-n2cnc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.33516985,8122 -95798,O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O,0,0.8316061,191 -95816,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCCCC1,0,0.06864114,23851 -95830,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(OC)cc2)CC1,0,0.11877023,21981 -95843,CCn1c(=NC(=O)C2COc3ccccc3O2)sc2c(OC)ccc(OC)c21,0,0.39579406,5906 -95863,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.09678724,23040 -95890,C=CCn1c(O)c(N=NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.49250928,3355 -95921,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1,0,0.16771775,18704 -95941,COC(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1,0,0.42607677,4962 -95943,Cc1nc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cs1,0,0.3318859,8283 -95945,Cc1cc(C)c2sc(NC(=O)CN3C(=O)CCC3=O)nc2c1,0,0.16381215,18979 -95955,CCc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.19781475,16517 -95956,O=C(O)CC(NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.14637756,20215 -95964,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(C)cc3)c(=O)[nH]2)CC1,0,0.25656974,12431 -95979,COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,0,0.25038067,12849 -95987,Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.51328266,2933 -95992,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1,0,0.46082878,4079 -96002,COCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c([nH]c3ccccc32)c1=O,0,0.21863894,15021 -96009,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc(Cl)s1,0,0.6017009,1675 -96065,COc1ccc(N2CC(NC(=O)N(C)CCC#N)CC2=O)cc1,0,0.0729205,23770 -96106,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.17719987,18048 -96123,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1,0,0.24963908,12900 -96145,Cc1cc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)no1,0,0.20976305,15639 -96224,CC1SC(C)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.05351084,24037 -96239,Cc1ccc(SCCC(=O)Nc2nccs2)cc1,0,0.24854572,12981 -96242,c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.54484063,2396 -96283,Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)o2)c1,0,0.3500767,7524 -96298,CCCC(=O)Nc1c(C(=O)OCC)oc2ccccc12,0,0.20923263,15687 -96321,Cc1ccc(C)c(NC(=S)NCCCN2CCOCC2)c1,0,0.28990197,10431 -96331,COc1ccc(Cl)cc1NC(=O)C1(c2cccs2)CCOCC1,0,0.21236251,15442 -96339,CCCSc1nnc(CSc2nc(C)cc(C)n2)n1C,0,0.3011463,9831 -96345,CCOc1ccccc1NC(=O)CN1C(=O)CSC(C)C1=O,0,0.047944378,24064 -96360,C=CCn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O,0,0.25819397,12338 -96386,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC,0,0.1917344,16983 -96389,Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1,0,0.4776882,3708 -96390,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.23292902,14036 -96404,COc1ccccc1CCN=C(N)NS(=O)(=O)c1cccs1,0,0.32031816,8818 -96407,Cc1c(NC(=S)NC(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.1917595,16978 -96414,COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC,0,0.22993192,14256 -96431,COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc1,0,0.4266066,4949 -96438,Cc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.17625464,18117 -96453,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F,0,0.25376287,12623 -96483,Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2,0,0.12041715,21894 -96495,O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1c(F)cccc1F,0,0.44869035,4365 -96498,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccccc1F,0,0.35276535,7423 -96519,O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.5245883,2760 -96528,NC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1,0,0.074558094,23732 -96595,CC(=O)Nc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.24439761,13248 -96617,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12,0,0.32702106,8502 -96650,COc1ccc(NC(C)=O)cc1C#N,0,0.27403286,11360 -96674,Fc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.2487397,12966 -96675,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(OC)c(OC)c2)C(=O)C1=O,0,0.1805194,17804 -96678,CCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.13081719,21231 -96687,N#C/C(=C/c1ccccc1)C(=O)NCc1ccccc1,0,0.6066688,1607 -96693,COc1ccccc1-c1ccc(SCc2ccc(F)cc2)nn1,0,0.19347265,16839 -96695,COc1ccccc1-c1ccc(SCc2cccc(F)c2)nn1,0,0.14740464,20148 -96705,O=[N+]([O-])/C(N=Nc1ccccc1)=N\Nc1ccccc1,0,0.5064983,3067 -96723,CN(C(=S)NC(=O)Cc1ccccc1)c1ccccc1,0,0.4144622,5318 -96732,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.14679286,20192 -96743,COc1ccccc1-c1ccc(SCc2ccccc2)nn1,0,0.37517887,6613 -96756,COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN(C)C)cc1,0,0.18824665,17224 -96766,O=C(CSc1nccn1-c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.28378123,10782 -96780,C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.56522596,2139 -96809,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1,0,0.19602764,16653 -96829,C/C=C/C=N/Nc1nc(C)cc(=O)[nH]1,0,0.5735769,2018 -96843,O=C(NCCCn1ccnc1)C(=O)c1c[nH]c2ccccc12,0,0.20666657,15863 -96868,N#Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.42452255,5005 -96886,COc1cccc(C(=O)N2CCN=C2SC)c1,0,0.262474,12053 -96898,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.28808138,10547 -96911,CC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.11470702,22203 -96925,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.2865794,10615 -96936,COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1,0,0.5060026,3079 -96953,Cc1nnc2sc(SCc3cccc(Cl)c3)nn2c1=O,0,0.16439688,18935 -96982,CCOc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.062449094,23939 -96983,COc1ccccc1-c1ccc(SCC(=O)N2CCOCC2)nn1,0,0.06714997,23871 -97017,CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1,0,0.46356657,4021 -97035,COc1cc(OC)cc(C(=O)NCCSc2c[nH]c3ccccc23)c1,0,0.43499103,4711 -97075,CCC(C)Nc1nc2c(C)cccn2c(=O)c1C=Nc1ccc(OC)cc1,0,0.57158005,2051 -97082,COC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.7080563,702 -97085,CC(NC(=S)Nc1ccc(F)cc1)C(c1cccs1)N1CCOCC1,0,0.12618883,21544 -97114,COc1cc(OC)cc(C(=O)NCc2ccc3[nH]c(C)cc3c2)c1,0,0.55701035,2234 -97132,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.22482578,14588 -97143,COc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.06144646,23951 -97158,O=c1[nH]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1,0,0.16214797,19112 -97177,CO/N=C\CC(=O)Nc1ccc(Oc2ccccc2)cc1,1,0.42407554,5023 -97182,C/[N+]([O-])=C\CC(=O)c1ccc(-c2ccccc2)cc1,0,0.45324007,4246 -97221,O=C1CCCN1c1cc(Cl)cc(Cl)c1,0,0.24747603,13053 -97233,CSc1nc(Cl)cc(Nc2ccccc2N)n1,0,0.54032534,2481 -97237,CC(C)Oc1cc(N)c(Cl)cc1Cl,0,0.41239485,5403 -97272,Cn1c(=O)n(C)c2cc(/C=N/NC(N)=S)ccc21,0,0.41151056,5432 -97298,COc1ccccc1CNC(=O)N/C=C/c1ccc(Cl)cc1,0,0.44662827,4413 -97308,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.2930797,10283 -97353,O=C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.24264866,13378 -97389,CC(=O)Nc1ccc(Oc2cc(NC(C)=O)cc([N+](=O)[O-])c2)cc1,0,0.4461755,4428 -97394,CNc1nc(Cl)nc(Nc2ccccc2)n1,0,0.3791969,6486 -97404,Nc1nc(Cl)cc(NCCc2ccc(O)cc2)n1,0,0.42009,5156 -97417,COCCOc1cc(N)c(Cl)cc1Cl,0,0.38811964,6172 -97421,COc1ccc(CNS(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.39007083,6105 -97443,Nc1nc(-c2ccc(C(=O)O)cc2)cs1,0,0.17226696,18375 -97444,CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12,0,0.69217014,808 -97448,COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1,0,0.3457413,7687 -97454,O=C(O)CN(c1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.23995577,13559 -97463,CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl,0,0.19662465,16606 -97471,Cn1c(C(=O)O)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.0769794,23669 -97475,COC(=O)CSc1ccsc1C(=O)O,0,0.093080826,23165 -97477,Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1,0,0.36530188,6960 -97480,CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O,0,0.12815659,21416 -97488,C/C(=N\NC(N)=O)c1c(O)n(C)c(=O)n(C)c1=O,0,0.2025832,16161 -97500,CCCn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.4938025,3318 -97505,O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.30006552,9886 -97518,O=C(Cn1cc(F)c(=O)[nH]c1=O)NCCO,0,0.11513203,22181 -97525,COC(=O)Cc1c(C(=O)OC)nnn1-c1cccc(C(F)(F)F)c1,0,0.14413054,20375 -97531,COc1ccc2cc(CO)c(Cl)nc2c1,0,0.3780625,6512 -97553,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.21639042,15161 -97580,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)NC2=O,0,0.6459344,1193 -97585,Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.6075854,1596 -97635,COc1cccc(N=CC2=C(O)CCCC2=O)c1,0,0.33525503,8119 -97638,CS(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.36518046,6965 -97644,CS/C(=C\[N+](=O)[O-])Nc1ccc(C)cc1,0,0.46633777,3967 -97672,Cc1ccn2cc(-c3cccc([N+](=O)[O-])c3)nc2c1,0,0.5538847,2272 -97673,CCOC(=O)C1CCN(c2nc(C)cc(C)c2C#N)CC1,0,0.23121911,14164 -97679,S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccc(Cl)cc1,0,0.22970475,14270 -97686,CCN(CC)CC(O)c1cccn1-c1ccc(CNC(=O)NC(C)C)cc1,0,0.31103292,9291 -97700,CC1(C)CN(c2ccc(F)cc2)C1=O,0,0.19816437,16490 -97703,C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1,0,0.24548542,13166 -97712,Cn1c(SCc2ccccc2)nc2ccsc2c1=O,0,0.31972826,8844 -97714,Cc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1,0,0.19381964,16816 -97728,COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1,0,0.33077607,8327 -97759,Cc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1,0,0.58300865,1902 -97765,Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21,0,0.7044016,722 -97768,CN(C(=O)CS(=O)(=O)c1cccc(Cl)c1)c1ccccc1,0,0.3907513,6077 -97774,C#CCn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.27817023,11105 -97785,COc1ccccc1Nc1nccc(N(C)C)c1C#N,0,0.6496301,1162 -97798,COc1cccc(Oc2nccc(N(C)C)c2C#N)c1,0,0.51675636,2890 -97829,CC(C)(C)C(=O)Cn1ncc(Br)c(Br)c1=O,1,0.42213494,5087 -97830,O=C1CCCc2ccccc2N1Cc1ccc(F)cc1,0,0.29679853,10069 -97856,COc1ccccc1NC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,0,0.29568887,10138 -97870,O=c1ccc(-c2nc3ccccc3n2Cc2ccccc2Cl)c[nH]1,0,0.5312287,2647 -97876,CCc1ccc(-c2nc(C)c(CCO)c(=O)[nH]2)cc1,0,0.3735367,6662 -97918,CCN(CC)C(=O)CS(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.21721588,15108 -97921,C[C@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccco1)c1ccccc1,0,0.1246866,21631 -97934,NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,0,0.5169157,2885 -97939,COC(=O)Cc1ccc(OCc2ccc(Cl)nc2)cc1,0,0.26034874,12186 -97949,Cn1ccs/c1=N\C(=O)Nc1cccc(Cl)c1,0,0.30271617,9736 -97988,COC(=O)c1sccc1NC(=O)COc1ccc(C)cc1,0,0.21012339,15614 -98008,Cc1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.39950538,5770 -98014,COC(=O)C1CSC(c2ccc(Cl)cc2)N1C(=O)c1ccccc1,0,0.21276282,15407 -98017,FCCCOc1ccc(-c2ccnc3ncnn23)cc1,0,0.25681624,12420 -98025,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.13016325,21281 -98026,COc1ccc(CNc2ncnc3cc(OC)c(OC)cc23)cc1OC,0,0.552268,2298 -98034,CCOC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C(F)(F)F,0,0.48584372,3498 -98036,COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1ccccc1F,0,0.6666776,993 -98062,COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1,0,0.33268604,8246 -98079,CNC(=O)c1c(Cl)cnn1-c1ccccc1,0,0.2896234,10448 -98084,COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1,0,0.31985322,8836 -98092,C=CCNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,0,0.31228247,9228 -98106,CCOC(=O)CSc1n[nH]c(NC(=O)NC(C)C)n1,0,0.12388671,21684 -98119,Cc1ccc(S(=O)(=O)CC(O)COc2ccc(F)cc2Cl)c(C)c1,0,0.44191122,4533 -98152,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccc(F)cc2)CC1,0,0.3028251,9727 -98173,Cn1cc(NC(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.25918433,12267 -98191,CCCCN(c1ccccc1)S(=O)(=O)N(C)C,0,0.27869463,11069 -98193,CCOC(=O)C(C)n1nc(/C=C/c2ccc(OC)cc2)ccc1=O,0,0.70190614,734 -98208,Cc1cc(C)c(S(C)(=O)=O)c(=O)[nH]1,0,0.28066692,10965 -98229,Cc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(F)cc1)=N2,0,0.7111667,678 -98244,CCOC(=O)c1nc(Nc2ccc(C(C)=O)cc2)c2ccccc2n1,0,0.4836207,3553 -98251,O=C(Cn1cncn1)N1CCN(c2ccc(F)cc2)CC1,0,0.17199807,18388 -98259,O=C1C2CC(O)CN2C(=O)N1c1ccccc1,0,0.17895633,17920 -98286,C=CCC(C(=O)OC)(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.26647103,11790 -98290,CC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccccn2)nn1,0,0.15836008,19380 -98309,COC(=O)N/N=C(\C)c1ccco1,0,0.37715027,6542 -98319,COc1ccc(NC(=S)NNC(=O)CNc2ccc(Cl)cc2)cc1,0,0.46867302,3909 -98329,COc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,0,0.45687,4155 -98339,Cc1cccc(-c2nnnn2-c2cccc(C)c2)c1,0,0.6239182,1428 -98342,CCCCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.51320213,2940 -98352,CCOC(=O)c1cnc2c(c(C)nn2CC)c1Cl,0,0.40223873,5691 -98363,COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C,0,0.21967421,14955 -98366,COc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1,0,0.43738717,4644 -98384,COc1ccc(-c2nc3nc(N)nn3cc2C)cc1F,0,0.60890865,1584 -98385,C/C(CC(=O)NCc1ccc(F)cc1)=N\NC(N)=S,0,0.32923618,8402 -98386,COc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1,0,0.470136,3873 -98391,CO/N=C\CC(=O)Nc1ccc(Cl)c(Cl)c1,1,0.4827517,3571 -98398,COc1ccc(-c2ccc(C#N)c(OC)n2)cc1,0,0.59529316,1747 -98425,COC(=O)c1ccccc1S(=O)c1snnc1C,0,0.33138663,8301 -98437,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)c1cccc(C)c1,0,0.5616686,2173 -98465,COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C,0,0.27642354,11216 -98481,O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1csnn1,1,0.29781696,10016 -98492,CNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,0,0.52732295,2710 -98505,COc1ccnc(Oc2cc(Cl)cc(Cl)c2)c1C#N,0,0.62999624,1360 -98521,CN(N)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,0,0.5326761,2624 -98523,CCOC(=O)Cc1nc(-c2ccccc2)n[nH]1,0,0.22091497,14869 -98548,CC(C)(C)NC(=S)NCc1ccncc1,0,0.24517721,13188 -98562,CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.38438505,6312 -98579,Clc1ccc(Cn2cccn2)cn1,0,0.32820582,8451 -98586,FC(F)(F)c1ccc2c(c1)N1CCCC1CN2,0,0.21331237,15369 -98595,COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1,0,0.11536605,22166 -98609,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1ccc(Cl)cc1Cl,0,0.16435315,18941 -98610,COc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.26449376,11917 -98634,CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)cc1,0,0.21079205,15570 -98649,O=C(OCc1cncs1)c1ccccc1Cl,0,0.2838208,10780 -98654,CN(C)C(=O)c1cc(-c2ccccc2)no1,0,0.25253806,12724 -98675,Cc1nn2cc(-c3cccc(Cl)c3)cnc2c1Cl,1,0.6009904,1686 -98677,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NN)cs2)n1,0,0.2600159,12210 -98691,Cc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.08683202,23376 -98696,O=C(NCc1ccc(F)cc1)c1ccc[nH]1,0,0.1568464,19478 -98729,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCNCC1,0,0.35286614,7418 -98745,Cc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.6936493,794 -98770,O=c1[nH]ncn1-c1ccccc1,0,0.25370678,12628 -98772,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1,0,0.60210323,1671 -98776,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1O,0,0.5228186,2790 -98777,CC(C)(C)c1ccc(Cn2nc(CC(=O)O)c3ccccc3c2=O)cc1,0,0.27678293,11195 -98783,O=C(Nc1ccccc1)OCc1cncs1,0,0.2974368,10038 -98787,Cc1nn(C)c(Cl)c1C(N)=O,0,0.19487107,16726 -98790,O=C1CCCc2ccccc2N1Cc1ccccc1,0,0.2655704,11852 -98795,Nc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.43808705,4622 -98808,COc1cc2ncnc(NCc3cccs3)c2cc1OC,0,0.53543997,2577 -98840,CC1CN(CC(=O)NN=C(c2ccccc2)c2ccccc2)CC(C)O1,0,0.3105196,9318 -98846,CC(Cl)C(=O)NN=C(c1ccccc1)c1ccccc1,0,0.3451033,7720 -98851,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.09890399,22947 -98867,O=C1c2ccsc2SCCN1Cc1ccccc1,0,0.18556866,17429 -98877,CN(C)S(=O)(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1F,0,0.4468263,4408 -98879,COc1ccc(-c2nc3ccccc3n2OC(C)C(=O)O)cc1,0,0.40639815,5572 -98886,COc1ccc(CNC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl,0,0.24859053,12977 -98894,Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1,0,0.46381074,4015 -98906,Cc1noc(NC(=O)c2cccc(Cl)c2Cl)c1C#N,0,0.36047167,7143 -98919,O=C(NNc1nc(-c2ccccc2)cs1)c1ccc(F)cc1,0,0.4365165,4673 -98966,C#CCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O,0,0.18697633,17333 -98986,CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCO)O2,0,0.2777558,11129 -98987,CC(=O)c1c(O)c2ccccc2n(C(C)C)c1=O,0,0.40238312,5688 -98988,Brc1ccccc1-c1cnco1,0,0.29373065,10255 -99006,NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.20985916,15630 -99024,N#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1,0,0.41114566,5437 -99025,Cc1ccc(S(=O)(=O)CC(O)COc2ccc(F)cc2Cl)cc1,0,0.5130166,2946 -99040,CC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.28252286,10856 -99043,CCOC(=O)CSc1n[nH]c(NS(=O)(=O)c2ccccc2C(F)(F)F)n1,0,0.16395777,18971 -99051,COC(=O)N/N=C/c1ccccc1,0,0.4795828,3657 -99085,N#Cc1cnc(NN)nc1,0,0.34662023,7655 -99093,NC(=S)Nc1ccc2cc[nH]c2c1,0,0.25831297,12331 -99094,COc1ccc(C2NCCc3sccc32)cc1,0,0.3202205,8822 -99099,O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.18492462,17479 -99115,Cc1cccn2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)nc12,0,0.552,2301 -99124,CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12,0,0.5945135,1760 -99150,O=C(O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O,0,0.31752267,8952 -99165,O=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.0993381,22929 -99166,O=C(O)CSCC(=O)NCc1ccc(Cl)cc1,0,0.049078643,24060 -99175,CN(C)CCNC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.14595024,20253 -99179,COC(=O)C(NS(=O)(=O)c1ccccc1Cl)c1ccccc1,0,0.2218178,14801 -99186,Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1,0,0.70865995,699 -99192,COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1,0,0.3175215,8953 -99202,CN(NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)n1,0,0.2951104,10171 -99214,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1,0,0.14499691,20321 -99215,COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.13176614,21159 -99225,CN(C)c1nc(C(F)(F)F)cc(=O)[nH]1,0,0.2573698,12394 -99262,c1ccc2c3c(ccc2c1)OCC1CONC31,0,0.28713578,10591 -99283,C/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C,0,0.40104342,5724 -99300,Cc1nc(-c2ccccc2)sc1-c1ccn[nH]1,0,0.45557392,4193 -99311,Nc1nc(N2CCN(c3ccc(F)cc3)CC2)n[nH]1,0,0.15594122,19542 -99312,Cc1cc(OC(C)C(N)=O)nc(-c2ccccc2)n1,0,0.20211364,16195 -99314,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1cccc(Br)c1,0,0.29878613,9949 -99338,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.13944301,20675 -99341,CC(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1,0,0.6267727,1399 -99351,CCOC(=O)C1CC(c2ccccc2)=NNC1=O,0,0.22169824,14811 -99361,COc1ccnc(Oc2ccc(Cl)cc2)c1C#N,0,0.5655999,2134 -99364,CN(C)n1cnc2ccsc2c1=O,0,0.27671307,11200 -99379,COc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1,0,0.5104067,2991 -99389,CC(=O)Nc1ccc(OCc2cnc(Cl)s2)cc1,0,0.30115068,9829 -99392,CCCNC(=O)NNC(=O)c1ccc(F)cc1,0,0.1782875,17972 -99401,CO/N=C/c1c(C(=O)OC)nn(-c2ccccc2)c1Cl,0,0.53423303,2600 -99426,O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1,0,0.49228793,3361 -99454,CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccc(OC)cc23)C1,0,0.20840783,15748 -99457,CSc1ccccc1-c1n[nH]c(=S)o1,0,0.29603383,10109 -99460,CS(=O)c1ccccc1COC(=O)Nc1ccccc1,0,0.30774307,9457 -99465,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3Cl)C1(O)CCC2C1=CC(=O)OC1,0,0.62229896,1443 -99486,CN(NS(C)(=O)=O)c1c(C#N)c(C(F)(F)F)nn1C,0,0.25427368,12590 -99489,CCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1,0,0.5285785,2694 -99501,Cn1cc(-c2ccccc2)cc(C#N)c1=O,0,0.35265064,7430 -99538,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.15305121,19770 -99562,CCNC(=O)Nc1ccc(-n2nc(C)c(C(=O)OCC)c2C)nc1,0,0.15575974,19557 -99563,O=C(OCc1cnc(Cl)s1)c1c(F)cccc1F,0,0.28136167,10928 -99579,CCc1ccc(C(=O)c2cnc3ccc(OC)cc3c2N2CCN(CC)CC2)cc1,0,0.34795392,7601 -99581,CCOC(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.33209208,8278 -99582,O=C(O)c1cnc(-c2ccccc2)nc1C(F)(F)F,0,0.0905725,23252 -99586,CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.14033808,20619 -99592,CC(=O)c1ccccc1NS(=O)(=O)c1ccccc1Cl,0,0.2655447,11856 -99613,Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1C(=O)O,0,0.36518726,6963 -99616,CCCCCCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O,0,0.094366536,23126 -99626,CC(=O)c1cnc2sccn2c1=O,0,0.21994577,14935 -99643,O=C(c1c[nH]c2ccccc12)N1CCOCC1,0,0.21548975,15229 -99646,OC(CCN1CCC2(CC1)OCCO2)C(F)(F)F,0,0.3026846,9737 -99665,CCN(CC)CCNC(=O)c1cc2cc(Br)ccc2s1,0,0.39933503,5778 -99696,CCOC(=O)CNC(=S)n1cnc(N)n1,0,0.34367245,7773 -99698,CC1=C(C#N)CCC(=O)N1Cc1c(F)cccc1Cl,0,0.11385079,22244 -99706,CSc1ccccc1COC(=O)Nc1ccccc1C,0,0.3521863,7447 -99709,CON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,0,0.31998265,8830 -99711,CN(C)c1nc(N(C)C)n(C(=O)c2ccc(F)cc2)n1,0,0.30060753,9859 -99719,COc1ccc(N=Cc2c(O)cc(C)oc2=O)cc1,0,0.5102329,2996 -99727,O=C(O)/C=C\c1ccccc1Oc1ccc(F)cc1,0,0.43662283,4666 -99728,CC(C)Sc1nc2ccsc2c(=O)[nH]1,0,0.18224378,17671 -99734,N#CC(c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.31935298,8863 -99741,CC(=O)c1cc(C#N)c(N2CC(C)OC(C)C2)nc1C,0,0.24158469,13446 -99753,CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1,0,0.42348197,5041 -99771,CSc1ncc(-c2ccccc2)cn1,0,0.2539519,12616 -99775,CN(C)S(=O)(=O)c1ccc(-n2cccc2)cc1,0,0.396419,5883 -99785,CCOC(=O)c1cnc(SC)nc1N1CCCC1,0,0.22449282,14618 -99837,C=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O,0,0.2255972,14529 -99842,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13849697,20737 -99847,CCCCCCCn1ccc(O)c(CC(=O)OC)c1=O,0,0.26759854,11714 -99854,COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1,0,0.7469582,472 -99863,COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)c1,0,0.6264256,1402 -99878,O=C(O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.2533686,12657 -99895,COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.17939161,17895 -99905,C=CCN1C(=O)SC(Cc2cccc(OC)c2O)C1=O,0,0.19706625,16575 -99926,CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.29088643,10382 -99944,COC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,0,0.26167223,12108 -99959,CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.18102653,17771 -99964,COc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,0,0.45734483,4148 -99970,CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.21107554,15549 -99978,COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O,0,0.5125305,2955 -99982,CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.23015322,14236 -99993,CC(C)(CNS(C)(=O)=O)SCc1ccc(Cl)cc1,0,0.27086583,11531 -100015,CC(C)(C)C(C(=O)O)N1CCS(=O)(=O)CC1,0,0.16850296,18645 -100017,O=C(CNCc1ccc(F)cc1)Nc1ccccc1[N+](=O)[O-],0,0.30991212,9355 -100019,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCC(=O)OC,0,0.15660308,19496 -100023,CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,0,0.2884364,10527 -100025,CC(On1c(-c2ccccc2)nc2ccc(Cl)cc21)C(=O)O,0,0.39621052,5890 -100027,Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O,0,0.18578257,17412 -100042,O=C(/C(=C/O)N=Nc1ccccc1)c1ccc(Cl)cc1,0,0.68097544,892 -100043,Cc1nc(N)c(Br)c(C)c1Br,0,0.39609173,5897 -100051,CC(Oc1ccc(Cl)cc1Cl)c1ccn[nH]1,0,0.36130068,7114 -100072,Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C(F)(F)F,0,0.1978792,16510 -100076,CNc1nc(SC)nc2ccccc12,0,0.34218833,7832 -100078,FC(F)=C(F)CCSc1ncn[nH]1,0,0.18399669,17538 -100083,O=c1cc2c(nn1Cc1ccc(F)cc1)-c1ccccc1CC2,0,0.40672386,5564 -100089,CO/N=C/C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC,0,0.39122605,6060 -100109,Cc1nc(S(=O)(=O)Cc2ccc(Cl)cc2)nc2c1CCC2,0,0.4900142,3406 -100111,CCN(Cc1ccccc1)c1c(C(=O)O)cnc2c1cnn2C,0,0.26642203,11793 -100119,O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21,0,0.6988841,753 -100127,Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.6216554,1453 -100130,CC(C)NC(=O)CCCc1c[nH]c2ccccc12,0,0.24106598,13500 -100154,CC(=O)Nc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.117872916,22029 -100162,Nc1nc2ccccc2cc1S(=O)(=O)c1ccccc1,0,0.5887331,1829 -100172,Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(C)O,0,0.3727532,6686 -100174,CCOC(=O)c1cnc2c(cnn2C)c1OC(CN)C(F)(F)F,0,0.22600399,14504 -100200,c1ccc(SCc2cc(-c3ccccc3)no2)cc1,0,0.31507677,9070 -100203,CNC(=O)N1c2ccccc2NC(=O)CC1C,0,0.25962546,12231 -100252,CC(=O)c1ccc(Oc2cnccn2)cc1,0,0.28208008,10886 -100261,Cc1cc(C)n2nc(CC#N)c(C#N)c2n1,0,0.2916787,10344 -100288,CC(=O)N1CC(=O)N(Cc2ccccc2)/C(=C/c2ccccc2)C1=O,0,0.42510656,4988 -100289,O=c1sc2ccccc2c(=O)n1Cc1ccccc1F,0,0.39143983,6057 -100290,CC(C)n1nnnc1-c1ccc(Cl)cc1,0,0.25686455,12417 -100292,CCOC(=O)c1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.5292227,2683 -100293,Clc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.34932888,7548 -100300,O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])ccc21,0,0.63416064,1315 -100327,O=S(=O)([O-])C/C(=C\c1ccc(Cl)cc1)c1cc[n+](CCO)cc1,0,0.37824386,6507 -100351,COC(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1,0,0.23301777,14028 -100368,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1F,0,0.32103354,8783 -100387,Cc1nn(CC2CC2)c(=O)n1-c1cccc(Cl)c1,0,0.16403913,18967 -100400,COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N(C)C,0,0.25991136,12215 -100403,Cc1csc2c(=O)[nH]cnc12,0,0.30105424,9837 -100414,COc1ccc(C2CC(=O)C(C3NCCc4ccccc43)=C(O)C2n2cncn2)cc1,0,0.665659,1002 -100422,CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1,1,0.49745974,3249 -100435,Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Cl,0,0.6247953,1421 -100438,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2769302,11185 -100472,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,0,0.2518985,12767 -100502,CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1,0,0.26866028,11648 -100527,COC(=O)c1nn(-c2ccccc2)c(=O)cc1O,0,0.4112514,5436 -100530,CCNC(=O)OCc1cn(-c2ccccc2)nn1,0,0.10133118,22842 -100536,NC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2,0,0.36321485,7052 -100542,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1,0,0.20123635,16260 -100557,C=CCn1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1=O,0,0.34375817,7770 -100558,C=CCn1cccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1=O,0,0.5089714,3016 -100565,Cc1ccc(CC(=O)NCCCn2ccnc2)cc1,0,0.17153321,18421 -100594,CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12,0,0.3976153,5837 -100608,CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,0,0.40408954,5640 -100610,CCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccco1,0,0.17273343,18330 -100630,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C,0,0.32524043,8586 -100662,Cc1nc(N=C(N)N)nc2ccccc12,0,0.41190073,5422 -100691,CN=C1S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C(=O)N1C,0,0.5653843,2137 -100726,CCOC(=O)C1C(C(=O)Nc2cccc(C(F)(F)F)c2)C1C(=O)NC(C)C,0,0.15850821,19372 -100756,CC(C)(C)c1csc(N2CCOCC2)n1,0,0.20310393,16116 -100762,CNC(=O)c1ccc(-n2cccn2)nc1,0,0.32101429,8787 -100773,COc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.41871694,5191 -100774,c1ccc(OCc2cc(-c3ccccc3)no2)cc1,0,0.36787567,6866 -100779,N/C(=N\NC(=O)c1ccccc1)c1cc2ccccc2oc1=O,0,0.5910975,1805 -100786,O=C(O)CC(NCc1ccco1)C(=O)OCCCl,0,0.57610047,1979 -100805,COc1ccc(C)cc1NC(=O)C1COc2ccccc2O1,0,0.30263317,9740 -100807,CCNC(=S)N1C2CCC1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2,0,0.1661278,18810 -100813,O=C1CC(c2cccc(F)c2)c2c(c3ccccc3[nH]c2=O)O1,0,0.70886356,696 -100825,CCOC(=O)C1=NOC(Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1,0,0.15092497,19897 -100831,Cc1cc2nc(CCl)cc(=O)n2[nH]1,0,0.66228455,1037 -100838,Cc1cc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)no1,0,0.36498195,6974 -100840,CCOC(=O)C(C)Oc1ncnc2cccc(F)c12,0,0.23610328,13837 -100843,C/C=C/C(=O)NCCc1ccc(OC)c(OC)c1,0,0.23253858,14071 -100867,COCCSc1ccccc1C(=O)N1CCN(c2ccccc2OC)CC1,0,0.26166698,12110 -100888,O=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.17355181,18277 -100896,Cc1ccc(OCCn2cccn2)c(C)c1,0,0.23079902,14195 -100902,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1,0,0.22785905,14384 -100905,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)ccc1O,0,0.17767039,18012 -100906,Cc1[nH]nc2c1C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.16744861,18729 -100907,CCOc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.4128944,5385 -100939,CCCNc1nc2ccccc2c(=O)[nH]1,0,0.35143346,7480 -100942,Cc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1C,0,0.7369883,524 -100957,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1,0,0.14646676,20210 -100977,O=C(NNC(=O)c1cccs1)c1ccccc1,0,0.26088876,12154 -100981,O=C(COc1ccc(/C=C\[N+](=O)[O-])cc1)N1CCOCC1,0,0.30263138,9742 -100984,CSc1nc(Cl)cc(Nc2ccc(O)cc2)n1,0,0.5181582,2863 -101033,COc1ccc(-n2cc(C(=O)c3ccc4ccccc4c3O)cn2)cc1,0,0.7252952,590 -101051,CN(N)c1nc2ccccc2nc1C(F)(F)F,0,0.45134267,4301 -101085,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],0,0.36015266,7158 -101113,COc1ccsc1C(=O)Nc1ccc(F)cc1F,0,0.28979915,10437 -101124,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.15360133,19719 -101149,Cc1cc(C)c(S(C)(=O)=O)c(N(C)N)n1,0,0.34985372,7531 -101160,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1,0,0.15031414,19938 -101168,ClC1(Cl)CC1CSc1nc2ccccc2[nH]1,0,0.163395,19009 -101227,Cn1cc(-c2ccccc2C(N)=O)c(=O)c2cc(Cl)ccc21,0,0.47727725,3715 -101240,CC1(C(=O)NCc2ccc(Cl)c(Cl)c2)Oc2ccccc2NC1=O,0,0.3506672,7505 -101245,Cc1cc(Cl)ccc1Oc1ncnc2onc(C)c12,0,0.3756195,6600 -101264,COC(=O)c1ccccc1Oc1ccc(NC(=O)CCCl)cc1,0,0.7614096,414 -101271,COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1,0,0.6044448,1636 -101283,Cc1ccc(C)n1-c1ccc(C#N)cn1,0,0.21073194,15575 -101296,CC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-],0,0.5527643,2290 -101302,C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1,0,0.3172942,8966 -101316,CS(=O)(=O)c1ccc(-c2nnn(CC(N)=O)n2)cc1,0,0.10920911,22459 -101325,CC1(C)CN2C(=O)c3ccccc3C2(C)S1,0,0.22842802,14357 -101348,Cc1cnc2c(C(=O)O)cnn2c1,0,0.11488217,22196 -101354,O=C(Nc1ccc(Cl)cc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.37174332,6728 -101372,CCOc1ncccc1C(=O)Nc1ccc(F)cc1,0,0.3147014,9087 -101420,COc1ccc(CCn2ccc(O)c(Cc3c(F)cccc3Cl)c2=O)cc1OC,0,0.32241464,8717 -101433,Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1,0,0.256353,12444 -101434,CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1,0,0.06445786,23911 -101446,COc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1,0,0.3206618,8801 -101455,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1sccc1-n1cccc1,0,0.3353833,8112 -101461,CC1COc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.3376305,8016 -101468,CO/N=C/C(=N\Nc1ccccc1)C(=O)c1ccccc1,0,0.63126236,1352 -101490,Cc1ccc(N=C2NC(=O)/C(=C\c3cccs3)S2)cc1,0,0.6983145,758 -101492,CN(C)/C=N/c1nccc(-c2cccs2)n1,0,0.48671958,3476 -101493,CCOC(=O)C(C)Oc1ccc(OCc2ccccc2)cc1,0,0.15394747,19693 -101498,COC(=O)CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.56670004,2126 -101514,COc1ccc(C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1Cl,0,0.3633322,7042 -101547,COC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.21932992,14978 -101568,CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1,0,0.29441282,10210 -101579,Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21,0,0.17204294,18386 -101582,Cc1ccc(C(F)(F)F)cc1NC(N)=S,0,0.3327679,8243 -101588,COc1ccc(CNc2c(C(=O)O)cnc3c2cnn3C)cc1,0,0.25759593,12380 -101591,Cc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1,0,0.21151046,15516 -101598,C=C(CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1)C(=O)O,0,0.3809037,6427 -101601,CCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.31983152,8837 -101623,COc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.34531876,7706 -101628,CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.40786174,5530 -101637,Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N,0,0.3418363,7847 -101638,CCCCc1n[nH]c(=S)n1Cc1ccc(C)cc1,0,0.20329568,16102 -101640,CN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1,0,0.69805866,765 -101665,COC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1,0,0.19914524,16418 -101677,O=C(NNC(=O)c1sccc1-n1cccc1)Nc1ccc(F)cc1,0,0.295822,10127 -101678,CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.3091043,9397 -101693,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NCc1cccnc1,0,0.23331948,14008 -101694,CN(C)S(=O)(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.37584203,6586 -101735,COC(OC)c1ccc(C#N)c(=O)[nH]1,0,0.2886414,10516 -101736,Cn1nc(-c2ccccc2)c(CO)c1Oc1ccc(F)cc1,0,0.4979753,3234 -101737,Cn1nc(-c2ccccc2)c(CO)c1Sc1ccccc1,0,0.57420474,2012 -101743,CCOC(=O)c1cn2c(C)cccc2n1,0,0.28576607,10668 -101745,Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)Nc1ccc(F)cc1,0,0.4117815,5428 -101752,CC(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1,0,0.3326273,8251 -101757,COC(=O)c1ccc(N=Cc2c(-c3ccccc3)[nH][nH]c2=O)cc1,0,0.5773781,1965 -101766,CSc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.3402534,7913 -101776,CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.43077135,4827 -101789,O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)N1CCOCC1,0,0.338899,7964 -101793,COc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.34774014,7609 -101806,N#CCC(=O)c1ccccc1Oc1ccc(Cl)cc1,0,0.3016186,9802 -101809,COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21143514,15522 -101810,CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1,0,0.46303645,4032 -101812,COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)c(F)c1,0,0.2219634,14792 -101831,Cn1[nH]c(C(F)(F)F)cc1=O,0,0.30990463,9356 -101837,Cc1[nH][nH]c(=O)c1C=NCc1ccc(Cl)cc1,0,0.2044844,16029 -101851,CCCc1c(C)nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c1C,0,0.45722857,4149 -101868,COC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1,0,0.20121306,16263 -101893,CC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1,1,0.47274646,3820 -101896,CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.25045234,12846 -101927,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.38294873,6368 -101962,S=c1[nH]cc(-c2ccccc2)[nH]1,0,0.23385185,13978 -101970,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.100653686,22871 -101972,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(O)cc1,0,0.3810373,6422 -101979,CCOc1ccc(N2C(=O)C3ON(C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1,0,0.34637865,7668 -101993,COc1cccc(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)c1OC,0,0.7285519,567 -102019,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n12,0,0.30026332,9877 -102025,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.17136483,18440 -102033,COc1ccccc1OCCSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.41232803,5406 -102056,Cc1c(N)cc(N)cc1C(=O)O,0,0.12073364,21875 -102062,O=C(NNC(=S)Nc1ccccc1)c1ccc(O)cc1,0,0.4544466,4217 -102065,COc1cc(NC(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(C(=O)O)cc1OC,0,0.22642243,14476 -102085,O=C(Nc1ccc(O)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.388984,6140 -102091,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O,0,0.22800519,14373 -102100,Cc1ccccc1C(=O)NC1CCSC1=O,0,0.14387716,20392 -102102,N#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1,0,0.6794159,902 -102108,CCOc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.44845062,4369 -102110,C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1,0,0.28587756,10662 -102122,COC(=O)CSc1[nH]c2ccc(F)cc2c1[N+](=O)[O-],0,0.28394368,10769 -102133,COc1cc([N+](=O)[O-])cc2sc(NC(C)=O)nc12,0,0.52494967,2752 -102140,COc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)C(C)C,0,0.27617088,11230 -102158,COC(=O)Nc1ccc(N=C(N)N[N+](=O)[O-])cc1,0,0.2921711,10321 -102166,O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1,0,0.3900531,6106 -102176,COc1cc(Cl)c(C)cc1NC(=S)NN,0,0.35985002,7168 -102235,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c[nH]c2ccccc12,0,0.44638386,4423 -102267,Cc1c(Cl)cccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.33457807,8154 -102272,Cc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1C,0,0.45483872,4207 -102279,Nc1cc2nc[nH]c2cc1N,0,0.29123607,10362 -102375,COc1cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(S(=O)(=O)NC(C)C)cc23)cc(OC)c1OC,0,0.29403734,10234 -102394,COC(=O)c1cn(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(=O)c2ccccc12,0,0.34941357,7543 -102417,Cc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.4004157,5743 -102449,N#Cc1c(Cl)nsc1NN,0,0.3432721,7794 -102453,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1,0,0.4030124,5669 -102465,O=C(N/N=C/c1ccc(Cl)cc1Cl)C(=O)NC1CC1,0,0.39396992,5972 -102487,COc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c(OC)c1,0,0.17014983,18516 -102527,COCCNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.11582157,22135 -102534,COc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.26630157,11800 -102564,CCN(CC)CCCNC(=O)Cn1ccc2ccccc2c1=O,0,0.16161491,19168 -102568,O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1,0,0.21766339,15084 -102569,Cc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.21443021,15309 -102640,Cc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nc1,0,0.59492767,1752 -102656,COc1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,0,0.25430232,12587 -102671,CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.08074074,23563 -102698,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12390839,21682 -102699,CC(Cc1ccccc1)NC(=O)/C=C/C(=O)O,0,0.23435348,13942 -102705,O=C(CC(NCc1ccccn1)C(=O)O)Nc1ccccc1Cl,0,0.23123923,14163 -102755,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1,0,0.17241435,18360 -102771,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccc(C)cc12,0,0.27230263,11447 -102787,CC(C)(O)C#Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.42858082,4885 -102794,CN(C/N=C(\N)N[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.19470768,16745 -102797,Cc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1,0,0.63259643,1334 -102800,Cc1cc(C)n(CC(=O)O)c(=O)c1[N+](=O)[O-],0,0.18731979,17296 -102803,COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.20247693,16168 -102805,Cn1ncc2c(NNC(=O)c3ccc(O)cc3)ncnc21,0,0.51622313,2897 -102809,O=c1[nH]c(Nc2ccc3c(c2)OCCO3)nnc1Cc1ccc(Cl)cc1,0,0.55927575,2207 -102824,COc1cccc(/C=N/N=C(\N)c2nonc2N)c1O,0,0.6256443,1413 -102827,O=C(O)c1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,0,0.345028,7725 -102828,O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccccc1O,0,0.78889877,308 -102861,O=C(NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1,0,0.07490258,23718 -102862,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)ccc1O,0,0.438132,4620 -102887,O=c1[nH]c2ccccc2[nH]c1=O,0,0.28729588,10586 -102916,CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccccc12)c1ccc(OC)cc1,0,0.30916792,9392 -102918,NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.14078924,20593 -102935,N/C(=N\N=C\c1cccc(O)c1)c1nonc1N,0,0.50170344,3166 -102940,O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1,0,0.20513752,15974 -102943,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.13778278,20784 -102962,Cc1cc(=O)[nH]c(N[N+](=O)[O-])n1,0,0.27465814,11319 -102966,C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1,0,0.6680437,978 -102978,COc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1Cl,0,0.4296828,4856 -102995,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(Cl)cc1,0,0.42340124,5045 -103004,Oc1oc(-c2ccc(Br)cc2)nc1C=Nc1ccc(Br)cn1,0,0.4435915,4491 -103011,O=C(CSc1ccsc1[N+](=O)[O-])NCc1ccccc1,0,0.20700926,15842 -103013,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1,0,0.20328248,16103 -103014,O=C(NCc1ccc(F)cc1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.15026365,19942 -103037,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC(C)c3ccccc3)CC2)cc1,0,0.17667665,18093 -103051,O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1,0,0.66942745,971 -103053,O=C(O)CC/C(=N\NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.1374716,20799 -103087,CC(C)S(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12,0,0.45904556,4105 -103117,CC(C)NC(=O)CCCn1cc([N+](=O)[O-])cn1,0,0.2104906,15591 -103120,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1,0,0.16589046,18827 -103121,CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2)nn1,0,0.09094929,23229 -103123,O=C(O)CCc1nn2c3ccccc3n(CC(=O)O)c2nc1=O,0,0.09357718,23151 -103133,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC,0,0.18148923,17733 -103139,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cc(F)ccc3F)c(=O)c3sccc32)cc1OC,0,0.30113018,9832 -103140,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c(OC)c1,0,0.20452361,16024 -103143,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1,0,0.36488506,6980 -103164,COc1c2ccoc2nc2c(OC)c(OCC(OC(C)=O)C(C)(C)O)ccc12,0,0.53692204,2549 -103168,CCOc1ccc(C(=O)O)cn1,0,0.17015375,18515 -103169,CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O,0,0.23518203,13887 -103182,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.28528607,10693 -103189,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1,0,0.47312605,3809 -103193,Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c([nH]c3ccccc32)c1=O,0,0.28482395,10717 -103196,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.49127805,3381 -103202,Cn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.23008959,14245 -103203,CN1CCc2c([nH]c3ccccc23)C1,0,0.3875996,6192 -103217,COc1c2ccoc2nc2c(OC)cccc12,0,0.70583564,710 -103221,CC1=NCCc2c1[nH]c1ccccc21,0,0.45280787,4257 -103230,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCc1ccccc1Cl,0,0.2953431,10158 -103241,CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1,0,0.18358403,17566 -103248,COc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)c(OC)c1,0,0.67969286,900 -103251,COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1,0,0.68261814,876 -103252,NC(=O)CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12,0,0.14393052,20390 -103255,Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(Cl)c3)c2=O)no1,0,0.16133447,19189 -103281,CCCCCCCCCCCC(=O)c1c(O)cccc1O,0,0.30227476,9763 -103298,CCC(=O)NNc1nc2c(F)cccc2s1,0,0.3590345,7201 -103303,C[C@@H](CN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.3456928,7688 -103312,COc1c2ccoc2nc2c(OC)c(O)ccc12,0,0.8075204,239 -103314,Cn1ccc(O)c(C#N)c1=O,0,0.25463414,12555 -103315,CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,0,0.14450261,20355 -103337,Cc1cccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1,0,0.19221976,16944 -103383,Cc1cc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.08647226,23385 -103409,Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.6555536,1103 -103418,COc1ccc(CC(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC,0,0.19680104,16593 -103453,COc1cccc2sc(NNC(=O)COc3ccccc3)nc12,0,0.48158768,3607 -103461,COc1cccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)c1,0,0.17177865,18404 -103475,C[C@@H](CN1C2=NC[C@H](C)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.3434409,7787 -103500,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1NN,0,0.4321335,4783 -103529,O=C(CC1Sc2ccccc2NC1=O)NCc1cccc(Cl)c1,0,0.37568253,6597 -103538,Nc1cnccc1C(=O)O,0,0.11773539,22035 -103541,Cc1cc(Br)cn2cc(C(=O)O)nc12,0,0.13542709,20936 -103545,Cc1cc(-c2ccccc2)[nH]c(=O)c1C#N,0,0.56586564,2133 -103551,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2[nH]c(=O)[nH]c(=O)c12,0,0.61499614,1509 -103559,Cc1cc(NC(=O)Nc2ccc(F)cc2F)n(C)n1,0,0.25309375,12687 -103601,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1,0,0.45263508,4265 -103612,O=C(O)/C=C/c1cnc2ccccc2c1,0,0.24241112,13395 -103616,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2,0,0.1713817,18436 -103637,COc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1,0,0.17535578,18172 -103649,NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,0,0.48371586,3551 -103682,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,0,0.5271513,2713 -103686,N#C/C(=C\c1ccncc1)C(N)=O,0,0.51586133,2900 -103726,COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCCCC1,0,0.11809477,22020 -103728,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br,0,0.37659538,6561 -103731,CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.14416966,20371 -103763,Cc1nc2ccccn2c1C(=O)NN=C1CCN(C)CC1,0,0.36608163,6928 -103782,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.28685367,10600 -103792,COCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.28924713,10478 -103804,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.18680455,17343 -103822,CS(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.3224327,8714 -103836,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.1956498,16681 -103837,COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12,0,0.6401803,1263 -103854,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccco2)c1C,0,0.276306,11223 -103865,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)cc1,0,0.111590244,22358 -103876,CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1cccs1,0,0.07120922,23808 -103885,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)no1,0,0.19264005,16898 -103901,CC(C)CC(NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl,0,0.19166249,16987 -103906,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2619905,12078 -103913,Cc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1,0,0.26746076,11726 -103923,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.18857542,17203 -103934,COCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15752149,19431 -103941,O=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.19723675,16558 -103953,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.08139943,23535 -103967,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.10348674,22743 -103971,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.15913132,19329 -103977,O=c1c(CO)cc(CO)cc(CO)c1O,0,0.3465735,7658 -103988,COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(C)on2)cc1OC,0,0.19612727,16642 -103999,C=CCOC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)[C@H](CCCO)[C@@H](OCC)O1,0,0.24929935,12926 -104035,O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.047181994,24068 -104050,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1,0,0.15696879,19464 -104059,CCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.21299472,15390 -104070,Cc1cc(C(=O)NN)c(C)o1,0,0.23820508,13688 -104078,COC(=O)N/N=C/C1=CCC2CC1C2(C)C,0,0.42942598,4865 -104091,N#CCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCOCC1,0,0.2544738,12573 -104119,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C#N)cc1,0,0.46012077,4089 -104136,CC(C)CC(NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.13399151,21014 -104138,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1,1,0.3730413,6676 -104139,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.13588054,20908 -104147,O=C(COC(=O)C1=COCCO1)Nc1ccccc1OC(F)F,0,0.14900127,20029 -104191,CC(Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.18097442,17778 -104217,Cc1ccc(Cl)cc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.3400943,7922 -104244,CCOc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.24192308,13424 -104273,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)s1,0,0.20896283,15710 -104305,Cc1c(NC(=O)C(C)OC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.1019276,22815 -104321,O=C(COC(=O)c1n[nH]c2ccccc12)c1cc(F)ccc1F,0,0.26431978,11934 -104330,Cc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12,0,0.2305418,14204 -104339,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccco1,0,0.4207098,5139 -104378,CC1CCCCN1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.13634914,20880 -104386,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Cl,0,0.6038778,1651 -104393,CNC(=S)NNc1ccccc1[N+](=O)[O-],0,0.42959073,4862 -104396,CCN(CC)CC(C)OC(=O)c1ccccc1Cl,0,0.3070587,9494 -104401,CC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1,0,0.10138758,22839 -104415,c1ccc(Oc2ncnc3sccc23)cc1,0,0.28283834,10839 -104455,O=C(COc1ccccc1F)NCc1nc2ccccc2[nH]1,0,0.39283186,6005 -104484,COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1,0,0.34984538,7532 -104504,Cc1ccc(Cn2ccsc2=NC(=O)CCl)cc1,0,0.85578716,138 -104516,FC(F)Sc1ccc(NC(=S)NC2CCCC2)cc1,0,0.3230329,8690 -104542,COc1ccc(C(=O)N/N=C2\CCc3ccccc32)cc1OC,0,0.48559123,3504 -104548,CCOC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12,0,0.563066,2156 -104550,COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.18576254,17415 -104557,CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(C)C,0,0.46960193,3885 -104611,CCN(C(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.36387083,7028 -104613,CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(F)c2)CC1,0,0.06969673,23824 -104618,COCCNC(=O)NC(=O)CN1CCCc2ccccc21,0,0.20709686,15837 -104630,COc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1OC,0,0.4814467,3611 -104631,CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.34666333,7649 -104640,CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1,0,0.22787905,14382 -104690,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12063783,21883 -104691,COc1cc(NC(=O)COC(=O)c2cnc(C)cn2)c(C)cc1[N+](=O)[O-],0,0.22093703,14866 -104708,COc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cn1,0,0.4865083,3481 -104712,CCOc1ncccc1C(=O)OCC(=O)N(CC)c1ccccc1,0,0.16306199,19037 -104730,CC1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)CC1,0,0.15440716,19659 -104750,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.5828524,1904 -104766,CCC(C)/C(C)=N/NC(=O)CSc1nc2ccccc2[nH]1,0,0.21240155,15440 -104767,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1,0,0.5951693,1749 -104770,COc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1,0,0.38225335,6393 -104796,COc1ccc(C(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.08350797,23463 -104798,O=C(COC(=O)CNC(=O)c1ccccc1)NCCc1ccccc1,0,0.07967499,23590 -104816,COc1ccc(C)cc1NC1=NC(C)(C)CS1,0,0.3228823,8697 -104872,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(C)c1=O,0,0.14467525,20343 -104874,O=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1,0,0.20488948,15993 -104881,CCN(C(=O)COC(=O)c1ccc(Br)o1)C1CCCCC1,0,0.10886277,22480 -104887,COc1cc(/C=N/N(C)C)ccc1OC(=O)c1cccs1,0,0.32627645,8540 -104935,COc1ccc(CCNC(=O)COC(=O)COc2ccc(Cl)cc2)cc1OC,0,0.1213735,21841 -105001,COC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.15567681,19561 -105002,CC(C(=O)Nc1ccccc1)N(C)CCOc1ccc(Br)cc1,0,0.2630593,12012 -105019,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccccc2F)CC1,0,0.42512435,4986 -105022,COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1,0,0.31100622,9294 -105032,CC(C)c1ccccc1NC(=S)NCCCn1ccnc1,0,0.37269676,6690 -105034,CC(=O)c1sc(NC(=O)c2ccccc2F)nc1-c1ccccc1,0,0.44183114,4535 -105067,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.35280862,7422 -105073,Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1,0,0.2326253,14064 -105091,CCCCN(C(C)=O)c1c(N)n(CCC)c(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O,0,0.17207462,18385 -105105,CCC(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.17405838,18254 -105107,CCOC(=O)c1cc(-c2ccccc2)nn1CCC#N,0,0.2758949,11249 -105112,N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1)c1ccccc1,0,0.11986215,21930 -105120,Cc1noc(C)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1,0,0.1230303,21743 -105141,Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C,0,0.15328643,19745 -105142,Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C,0,0.12546131,21584 -105149,COc1ccc(N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1,0,0.7629571,407 -105152,CCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.29930967,9938 -105168,COC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)/c(=C\N(C)C)sc12,0,0.57474643,2001 -105172,CC(=O)c1cccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.08737398,23364 -105178,N#CCc1c(C#N)c(N)nc(N2CCCC(O)C2)c1C#N,0,0.36741698,6881 -105188,FC(F)(F)c1ccccc1NC1=NCCC1,0,0.28038833,10974 -105197,COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1,0,0.6587097,1067 -105259,Cc1cc(C=NCCO)c(C)n1-c1cc(Cl)ccc1Cl,0,0.4747904,3768 -105273,COc1ccc(OCc2n[nH]c(=S)n2N)cc1,0,0.17305589,18310 -105309,CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F,0,0.25960284,12233 -105322,CC(C)c1ccccc1NC(=S)NCc1ccncc1,0,0.35715634,7263 -105356,N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.1263719,21530 -105360,COc1cc(OC)cc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.4705022,3862 -105375,COC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.19763553,16522 -105421,OC(c1ccccc1)c1nccc2ccccc12,0,0.5358431,2571 -105431,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccc(F)cc1,0,0.16459645,18912 -105449,CCC1CCCCN1C(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.1459771,20249 -105452,CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.1686222,18635 -105528,N#Cc1ccc(CSc2nnc3ccccn23)cc1,0,0.19851759,16462 -105541,COc1ccc(/C=C/C(=O)N2CCCC2)cc1OC,0,0.50434524,3112 -105557,CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2775222,11145 -105561,O=[N+]([O-])c1cc(/C=N/O)ccc1N1CCCC1,0,0.34127718,7868 -105619,Cc1ccc2nc3c(c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)c2c1)CCCC3,0,0.21266176,15420 -105639,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC(C)C)cc1,0,0.40744025,5546 -105651,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccccc1,0,0.24148574,13463 -105664,COc1ccc(C(=O)COC(=O)c2cccnc2Cl)c(OC)c1,0,0.2235204,14681 -105670,CC(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.16463606,18909 -105699,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)C1,0,0.27182013,11467 -105703,CCOC(=O)C(=O)c1c(-c2ccccc2)nc2ccccn12,0,0.3663092,6919 -105714,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(OC)cc3)nc2c1,0,0.17697944,18074 -105716,Cn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.35564774,7319 -105734,COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC,0,0.17429993,18238 -105771,CCc1nnc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)s1,0,0.5444328,2407 -105800,CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NCCC(C)C)nc2ccccc21,0,0.11936759,21955 -105801,COc1ccccc1NC(=O)/C=C1\SCC(=O)N1C,0,0.29634583,10093 -105817,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c1,0,0.1443526,20362 -105843,CCSc1n[nH]c(=S)s1,0,0.19328389,16857 -105850,CCc1ccc(C(=O)COC(=O)c2cccnc2Cl)cc1,0,0.2398634,13568 -105856,CC(C)Cn1c(=S)[nH]c2ccccc2c1=O,0,0.25389606,12618 -105862,COc1ccc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1OC,0,0.35008827,7523 -105892,N#Cc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1,0,0.3277295,8468 -105899,CSc1ccccc1NC(=O)COC(=O)Cc1cccs1,0,0.11554648,22152 -105930,CC(C)(C)NC(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.13178122,21156 -105950,CC(C)Cn1c(N)cc(=O)n(C)c1=O,0,0.21053363,15585 -105951,CCOC(=O)c1c(CC(C)C)csc1N,0,0.33340064,8214 -105957,CCOC(=O)c1c(/N=C/N(C)C)sc(C)c1C,0,0.40773988,5537 -105963,CN(C)/N=C/c1ccc(N2CCOCC2)cc1,0,0.41225243,5411 -105964,C/C(=N\NC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1,0,0.35805458,7235 -106014,CCN(C(=O)COc1ncnc2sccc12)c1ccccc1,0,0.23471665,13916 -106019,O=C(/C=N/NC(=O)c1ccccc1Br)c1ccccc1,0,0.5449399,2393 -106030,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=C(C)C,0,0.12962204,21314 -106036,Cc1ccc(Cl)c(NC(=O)CCl)c1Cl,0,0.8754587,100 -106074,Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C,0,0.6198807,1464 -106101,CCN(CC(=O)NC(C)C)C(=O)Cc1ccc(C)c(C)c1,0,0.15869755,19360 -106103,Cc1ccccc1SCC(=O)OCC(=O)Nc1ccc(N(C)C)cc1,0,0.10151296,22836 -106126,COc1ccc(-c2cc3ncc(-c4ccccc4)c(N)n3n2)cc1,0,0.67462677,931 -106140,O=C(COC(=O)Cn1cnc2ccccc21)NCc1ccc(F)cc1,0,0.1771663,18054 -106165,O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCO2,0,0.14428554,20367 -106207,COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2CC1C,0,0.19376868,16821 -106209,CCc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.14745408,20141 -106236,CC(=O)c1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1,0,0.28234774,10874 -106250,Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C,0,0.0996964,22916 -106259,COc1ccc(C(CNC(=O)c2cc3ccccc3o2)N2CCCCC2)cc1,0,0.34674606,7645 -106271,Cc1cc(NC(=O)CC#N)n(-c2ccccc2)n1,0,0.21050853,15588 -106315,CCCCCNCc1ccc(Cl)cc1,0,0.34793174,7604 -106317,COc1ccccc1C(C)NC(=O)CCOc1cccc(C)c1,0,0.23983382,13572 -106324,CC(=O)Nc1ccc(SCC(=O)Nc2sccc2C#N)cc1,0,0.27691427,11187 -106342,Cc1csc(Nc2ccccc2)n1,0,0.22925672,14293 -106343,COc1ccc(/C(C)=N/NC(=O)c2ccccc2N)cc1,0,0.5993933,1699 -106346,FC(F)Oc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1,0,0.59013706,1818 -106405,Cc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1,0,0.17012379,18519 -106446,CCOC(=S)SCC(=O)Nc1nccs1,0,0.3292749,8399 -106447,NNC(=S)NCCc1ccccc1,0,0.4526811,4263 -106460,CCOC(=O)CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.0953889,23087 -106465,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccc(F)cc3)nc2c1,0,0.13516507,20949 -106471,COCCCNC(=S)Nc1ccccc1[N+](=O)[O-],0,0.3884817,6157 -106492,C=CCn1cn[nH]c1=S,0,0.18648641,17365 -106493,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.674105,938 -106500,Cc1nn(C(C)C(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.33442467,8157 -106502,CC(NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1,0,0.17934129,17899 -106506,CC(C)=CC(=O)OCC(=O)NC1CCCc2ccccc21,0,0.20672317,15856 -106517,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc([N+](=O)[O-])c1,0,0.18358181,17567 -106525,Cc1ccccc1NC(=O)CCl,0,0.86999404,109 -106538,CCOc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O,0,0.19979098,16366 -106542,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C)on1,0,0.26066297,12171 -106580,CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C,0,0.57257885,2032 -106593,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Br)o1,0,0.098769404,22957 -106595,Brc1ccc(OCc2cn3ccccc3n2)cc1,0,0.35699522,7270 -106598,Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1,0,0.3182929,8922 -106611,Clc1ccc2nc(CSc3ccccc3)cn2c1,0,0.25600258,12469 -106655,O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1F,0,0.24961585,12902 -106674,CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N,0,0.30990025,9357 -106680,NC(=O)COC(=O)c1sc2ccccc2c1Cl,0,0.16132158,19190 -106693,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccccc1F,0,0.08354411,23461 -106732,COC(=O)c1ccc(CSc2cc(C)c3cccc(C)c3n2)o1,0,0.38387832,6324 -106739,COc1ccc(C(=O)N(c2ccccn2)C2CCCCC2)c(OC)c1,0,0.23139367,14154 -106744,Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1F,0,0.13642514,20871 -106745,Clc1ccc(-c2nnc(COc3ncnc4ccccc34)o2)cc1,0,0.27191907,11461 -106770,CCC(C)(C)NC(=S)Nc1ccccc1C,0,0.31783268,8943 -106790,Cc1ccsc1/C=N/N1CCOCC1,0,0.27945116,11019 -106802,COc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.17096052,18464 -106815,CSc1ccccc1NC(=O)NCCCl,0,0.48902074,3423 -106831,Cc1ccc(NC(=O)C2CC2C)c(Cl)c1,0,0.24333003,13328 -106860,O=C(CCl)NC(Cc1ccccc1)c1ccccc1,1,0.8221833,204 -106865,Cc1nc2sccc2c(=O)n1N,0,0.25384924,12621 -106871,CCCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.3797618,6466 -106892,Cc1cc(NC(=O)COC(=O)c2c(C)noc2C)ccc1Br,0,0.24503839,13199 -106908,Cc1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1,0,0.31007043,9343 -106943,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)cc1,0,0.074674234,23729 -106959,CCN(CC1COc2ccccc2O1)C(=S)NCCCN(C)C,0,0.23604992,13844 -106960,C=CCNC(=O)COc1ccc(Oc2ccccc2)cc1,0,0.22169428,14813 -106970,Cn1c(C(O)C(O)c2ccccc2)nc2ccccc21,0,0.38283294,6371 -106975,CC(=O)/C(N=Nc1ccc(SC(F)F)cc1)=C(\C)O,1,0.32742104,8483 -106981,O=C(COC(=O)CCSc1ccccc1)Nc1cc(F)ccc1F,0,0.10703969,22575 -106993,Cc1ccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1C,0,0.6971516,771 -107020,O=C(CCCCCNC(=S)Nc1ccc(Cl)cc1)C[N+](=O)[O-],0,0.30580997,9566 -107051,CCCn1c(N)c(Sc2ccc(C)cc2)c(=O)n(CCC)c1=O,0,0.37198302,6715 -107054,Cc1c(C=O)c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1,0,0.55210626,2299 -107059,CCCSc1nc2cc(C)c(C)cc2n1CC(O)CO,0,0.292417,10310 -107062,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCO,0,0.5482235,2349 -107079,N#Cc1ccccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12,0,0.14562225,20276 -107081,Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1,0,0.6217044,1450 -107109,CSc1ncccc1C(=O)OCc1ccc(Br)cc1,0,0.2075341,15804 -107114,COc1cc(CC(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.13951609,20674 -107133,COCCNc1nnc(SCC(=O)NNC(=O)c2ccccc2)s1,0,0.12036183,21898 -107138,COc1ccccc1-n1c(-c2ccccc2)c[nH]c1=S,0,0.45241165,4278 -107151,CN(C)C(=O)COc1ccc(Oc2ccccc2)cc1,0,0.23933256,13606 -107153,CCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C,0,0.3378464,8005 -107160,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3C)C(=O)C2C)cc1,0,0.093649134,23149 -107169,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.07618654,23688 -107184,O=C(c1cccc(C(F)(F)F)c1)N(c1ccccn1)C1CCCCC1,0,0.20153865,16237 -107198,O=C(COC(=O)c1ccc(F)cc1)NCCc1ccc(F)cc1,0,0.15644531,19508 -107199,CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(OC)cc2)n1,0,0.5070468,3060 -107216,COCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.21725827,15106 -107225,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(N)=S)cc1,0,0.2821714,10879 -107284,COc1cc(C(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc(OC)c1OC,0,0.18031375,17814 -107300,C/C(=N\Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.41444504,5320 -107317,Cc1cc(N)c2ccccc2n1,0,0.312597,9209 -107318,C=CCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.68742925,838 -107342,Cc1cc(C2=NNC(=Nc3ccccc3)SC2)c(C)n1C,0,0.6458079,1196 -107348,COc1ccc(C(CNC(=O)Cc2ccccc2F)N2CCCCC2)cc1,0,0.27311173,11406 -107350,O=C(NCCCN1CCCC1=O)c1ccc(OC(F)(F)F)cc1,0,0.13797659,20772 -107360,O=C(Nc1ncc(Cl)cc1Cl)c1c(F)cccc1Cl,0,0.33696714,8040 -107390,CC(=O)Nc1cccc(OCC(=O)NCCC2=CCCCC2)c1,0,0.11045805,22410 -107398,COc1cc(SC)ccc1C(=O)OC(C)C(=O)NC1CCCC1,0,0.123232186,21732 -107403,COC(=O)/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O,0,0.59672,1724 -107415,CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.21081237,15567 -107421,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O,0,0.19830176,16478 -107423,COc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1,0,0.27629772,11224 -107442,FC(F)(F)c1ccccc1NC(=S)NN=C1CCCCCC1,1,0.4970717,3255 -107447,Cc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C,0,0.3463977,7666 -107466,COc1ccccc1OCC(=O)NCCCn1ccnc1,0,0.16496012,18889 -107497,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1,0,0.07381825,23745 -107504,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.3661092,6927 -107517,O=C(COC(=O)CC1CC2CCC1C2)Nc1c(F)cccc1F,0,0.07932682,23602 -107518,O=C(CSc1nc2ccccc2[nH]1)NCc1ccc(F)cc1,0,0.1623029,19102 -107545,CCOc1ncccc1C(=O)NCc1ccccc1F,0,0.2713641,11493 -107558,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.23018976,14231 -107559,Cn1c(=NC(=O)c2cccc([N+](=O)[O-])c2)sc2ccccc21,0,0.5155963,2906 -107569,COc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.1211334,21856 -107579,OCC1CCCCN1C(=S)Nc1cccc(Cl)c1,0,0.2578418,12366 -107594,CCOC(=O)C1CCN(C(=O)CSc2ccc(Br)cc2)CC1,0,0.09458031,23115 -107595,CC(=O)Nc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.21929538,14983 -107596,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.063642494,23926 -107621,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C,0,0.11506381,22184 -107659,Cc1sc2ncnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C,0,0.113356575,22269 -107662,COCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.5446721,2398 -107667,O=C(CSc1nnc2ccccn12)NCCc1ccc(Cl)cc1,0,0.1216332,21820 -107671,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1,0,0.21323152,15372 -107699,COc1ccccc1/C=N/NC(=O)c1sc(C)nc1C,0,0.5693363,2089 -107702,CC1CCC2(CC1)NC(=O)N(NC(=O)CCl)C2=O,0,0.5698182,2079 -107722,CC(C)(C)NC(=O)CCCSc1nc2ccccc2s1,0,0.22737116,14419 -107724,O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1542812,19671 -107731,Cc1ccc(-n2cc[nH]c2=S)c(C)c1,0,0.2617773,12098 -107742,COC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1,0,0.11841011,22002 -107745,COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1,0,0.24378918,13298 -107769,Cc1c(-n2c(SC(C)C(=O)NC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.20945673,15664 -107814,N#Cc1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.24793087,13020 -107836,Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C,0,0.1025524,22796 -107876,CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1,0,0.6465351,1187 -107884,CC1CC(C)CN(C(=O)c2cc3cc(Br)cc(Br)c3o2)C1,0,0.27560088,11261 -107901,Cc1ccccc1-n1nnnc1SCC(=O)NCC1CCCO1,0,0.119899206,21928 -107932,O=C(CNC(=O)c1ccc(Br)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.21204835,15472 -107964,Cc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.20943418,15667 -107969,FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21,0,0.49668297,3263 -108008,O=C(CCCCCNC(=S)Nc1ccccc1)C[N+](=O)[O-],0,0.32410407,8646 -108021,CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1,0,0.30145562,9809 -108028,ClCc1csc(-c2ccccc2Cl)n1,0,0.6475963,1180 -108034,CCOc1ncccc1C(=O)OCC(=O)NC1CC1,0,0.15063153,19917 -108037,COC(=O)c1ccccc1NC(=O)CN(C)Cc1ccccc1,0,0.2226692,14734 -108053,CNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.17492563,18197 -108054,N#C/C(=C\c1ccccc1)c1ccccn1,0,0.57543176,1992 -108057,CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.11128589,22378 -108061,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.3226422,8705 -108068,COc1ccc(C(=O)OCc2c(C)noc2C)cc1,0,0.32402003,8651 -108070,Cc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.42426783,5018 -108071,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.096929446,23036 -108086,Cn1/c(=N/NC(=O)c2ccccc2F)sc2ccccc21,0,0.527925,2705 -108099,CC(C)Cn1c(N)c(C=O)c(=O)n(C)c1=O,0,0.35585558,7310 -108106,Cc1ccc(-c2nnc(N3CC(C)OC(C)C3)c3ccccc23)cc1,0,0.3975639,5841 -108115,CNC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.17347927,18282 -108124,Cc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1N,0,0.09946022,22924 -108165,O=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F,0,0.47972107,3653 -108186,CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5689907,2091 -108199,Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)c(Br)c1,0,0.23281789,14045 -108201,CC(C)(C)c1ccccc1NC(=S)NC1CCCCC1,0,0.29449463,10204 -108218,O=C1CN(C(=S)Nc2ccc(OC(F)F)cc2)CCN1,0,0.19119233,17018 -108234,CCOC(=O)N1CCC(=NNC(N)=O)CC1,0,0.2330895,14024 -108267,Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-],0,0.26779482,11701 -108292,O=[N+]([O-])c1cccc2ncccc12,0,0.36588144,6938 -108294,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C,0,0.16810559,18672 -108307,CC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.32668793,8513 -108308,C=CCNC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.18484308,17482 -108357,CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O,0,0.099941194,22904 -108361,CC(=O)c1cccc(NC(=O)COC(=O)C2=COCCO2)c1,0,0.13581762,20913 -108382,CN1CC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O,0,0.09176103,23202 -108385,O=C(OCc1ccccc1)c1cccnc1Cl,0,0.18724051,17307 -108391,Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O,0,0.64555395,1199 -108395,COc1ccc(CN(C)CC(=O)Nc2c(C)cccc2C)c(OC)c1,0,0.40949786,5494 -108406,CC1CCCCC1NC(=O)Cn1nnc2ccccc2c1=O,0,0.15998107,19276 -108430,NC(=O)C1CCN(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1,0,0.09404223,23135 -108436,CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.28068343,10963 -108449,CC(C)N(C(=O)COC(=O)[C@H](C)NC(=O)c1ccco1)c1ccccc1,0,0.115765765,22139 -108493,Nc1c(Cl)nc(-c2ccccc2)nc1Cl,0,0.39436322,5953 -108523,Cc1cc(C)c([N+](=O)[O-])cc1NCC(=O)N1CCN(c2ccccc2)CC1,0,0.1563404,19516 -108528,COc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1OC,0,0.6812856,888 -108535,CCOc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.24619228,13133 -108546,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1Cc1ccccc1,0,0.18692178,17336 -108548,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.09586344,23065 -108556,CCN1CCN(C(=O)NC(c2ccc(C)c(F)c2)C(Cl)Cl)CC1,0,0.16405807,18965 -108569,CC(C)CNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.17426339,18241 -108579,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1,0,0.17850396,17958 -108586,CC(NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1,0,0.18197326,17693 -108590,CCCCNC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.1345293,20986 -108620,Cc1ccc(OP(=O)(Nc2ccccn2)Oc2ccc(C)cc2)cc1,0,0.41412324,5333 -108625,COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC,0,0.32136965,8768 -108637,COc1ccccc1OCCC(=O)Nc1nc(C)cs1,0,0.1899128,17115 -108649,Cc1csc(SCC(=O)NC(=O)NC(C)C)n1,0,0.1317624,21160 -108651,COc1cc(CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.36915043,6825 -108665,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC#N,0,0.22431098,14634 -108667,CCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10825453,22519 -108710,Cc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.25730172,12401 -108720,CC1CCCCN1C(=S)NC(=O)c1cccs1,0,0.34090996,7887 -108732,CSc1ccccc1NC(=O)CN1c2ccccc2CC1C,1,0.23619704,13827 -108741,Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F,0,0.48049387,3635 -108745,COCC(C)n1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C,0,0.29734564,10046 -108760,Cc1ccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.4944507,3306 -108776,Cc1cc(NC(=O)CCl)n(-c2nc3ccccc3s2)n1,0,0.809047,236 -108779,COc1cc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc(OC)c1OC,0,0.67827475,907 -108806,C=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.10879444,22490 -108813,N#CC1=C(N)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,0,0.22282095,14726 -108839,CNC(=O)NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C,0,0.108832106,22485 -108850,CC(=O)c1cccc(NC(=O)COC(=O)COc2ccccc2C)c1,0,0.1172188,22062 -108890,CCCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.15062271,19918 -108922,CCCOc1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,0,0.4122889,5409 -108943,CCN(C(=O)CSc1cc(C)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1,0,0.20406723,16055 -108948,CC(=O)Oc1ccc(Nc2ccccc2)cc1,0,0.370556,6771 -108949,COc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1,0,0.39901558,5795 -108975,CC(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c1,0,0.13095455,21213 -108985,Cc1ccc(NC(=O)CN(C)Cc2cc(=O)n3ccsc3n2)cc1,0,0.23007064,14247 -108999,CC(=O)Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.417215,5235 -109010,Cc1ccc(NC(=O)CN(C)C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1,0,0.2300697,14249 -109018,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1Cl,0,0.3498862,7529 -109022,CN(C)c1cccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)c1,0,0.6343845,1311 -109025,C/C(CCC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.35236984,7441 -109031,Cc1ccc(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.3700647,6785 -109032,CC(=O)Nc1ccc(OCC(=O)NCc2ccc(C)cc2)cc1,0,0.26635984,11795 -109041,COc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.2817788,10898 -109046,CCCCCC(=O)Nc1ccc(-c2csc(N)n2)cc1,0,0.3604227,7147 -109055,COC(=O)CSC(=S)N1C(C)CCCC1C,0,0.24566492,13154 -109058,COCCNC(=S)Nc1cccc2cnccc12,0,0.41215402,5416 -109067,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1,0,0.40535775,5603 -109086,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1,0,0.26174834,12101 -109133,O=[N+]([O-])c1ccc(F)cc1Oc1nc(-c2cccnc2)nc2ccccc12,0,0.7442509,483 -109154,C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1O,0,0.7277641,572 -109155,C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1,0,0.2735674,11379 -109157,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OC,0,0.2549169,12540 -109158,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.10235982,22803 -109159,Cc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,0,0.08047538,23568 -109168,COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc(OC)c1,0,0.4008813,5728 -109180,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1,0,0.22380511,14661 -109206,CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1,0,0.4543008,4219 -109215,COC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.4054976,5597 -109218,CCCCn1c(=O)c(CCC(=O)O)nc2ccccc21,0,0.21611542,15181 -109219,COc1ccc(-c2cc(=Nc3ccc(C(=O)O)cc3)c3cc(C)ccc3o2)cc1,0,0.5014159,3170 -109229,CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.33300585,8233 -109237,Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1,0,0.49991858,3200 -109238,NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.15735437,19445 -109240,CC(=O)Nc1ccc(OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.19302501,16872 -109266,CSc1cccc(NC(C)C(=O)NCc2ccccc2)c1,0,0.1923289,16934 -109279,CCCOc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.15321912,19751 -109294,Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.09643771,23052 -109297,CC(C)CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.18360771,17563 -109298,NC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])c1,0,0.32152838,8758 -109313,CCOC(=O)C1CCN(c2cc(C)nc3ccc(OC)cc23)CC1,0,0.28741923,10575 -109317,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14864016,20056 -109326,CC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.1460524,20244 -109367,O=C(CN1CCCCCCC1)Nc1cc(Cl)cc(Cl)c1,0,0.17802438,17989 -109374,Cc1cc(=O)cc(C)n1-c1ccc(Br)cc1,0,0.37235293,6702 -109384,CC(C(=O)NCCc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1,0,0.16377002,18984 -109406,COc1cc(C(NC(C)=O)NC(C)=O)ccc1OCc1ccccc1,0,0.14700373,20176 -109411,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C1CCS(=O)(=O)C1,0,0.15725422,19448 -109433,N#CCCN(C(=O)COc1ccc(F)cc1Br)c1ccccc1F,0,0.3366918,8052 -109445,NC(=O)c1cccc2ccccc12,0,0.31211635,9233 -109451,CC(C)(C)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.20724817,15825 -109454,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)cc1,0,0.42037874,5147 -109459,CC1CC(C)CN(C(=O)c2ccc(C#N)cc2)C1,0,0.18440431,17513 -109465,Cn1cnnc1SCC(=O)NC1CCCCC1,0,0.1259849,21554 -109481,CCc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1,0,0.3063708,9535 -109511,CC(NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.12361959,21700 -109555,COCc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(NC(C)=O)cc1,0,0.09064296,23247 -109562,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCCC2)cc1OCC,0,0.13244462,21112 -109575,CNC(=O)CO/N=C/c1ccc(N(C)C)cc1,0,0.48645788,3487 -109578,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.09112071,23223 -109585,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)C1=O,0,0.21305966,15383 -109603,CN(C)S(=O)(=O)c1ccc2nnn(O)c2c1,0,0.15171206,19857 -109623,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccccc2F)CC1,0,0.37038526,6774 -109632,CS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.3508374,7501 -109633,CC(C)CNC(=O)NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.07952459,23596 -109652,CCOC(=O)Cc1csc(N(C)C)n1,0,0.2966311,10077 -109673,CCCCCc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.27067432,11543 -109683,CC(OC(=O)CCCSc1nc2ccccc2s1)C(=O)NC(N)=O,0,0.09901608,22943 -109687,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2ccccc2n1,0,0.25330606,12668 -109696,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCN(C)C,0,0.27805352,11113 -109708,Cc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1,0,0.27106822,11514 -109715,O=C(COC(=O)C1=COCCO1)Nc1ccccc1,0,0.15455562,19648 -109744,COc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1,0,0.39418682,5962 -109751,COC(=O)c1cc(NC(=O)c2ccccc2F)cc(C(=O)OC)c1,0,0.25895828,12286 -109768,Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccc(F)cc2)no1,0,0.1893332,17156 -109806,CC(=O)Oc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC(C)=O,0,0.089551225,23293 -109807,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC)cc2)cc1,0,0.4608212,4080 -109812,C=Cn1ccnc1P(=S)(c1ccc(Cl)cc1)c1nccn1C=C,0,0.5429081,2438 -109827,CCOC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.1493918,20011 -109842,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br,0,0.38170457,6406 -109853,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc(OC)c1OC,0,0.2075859,15802 -109870,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.16039844,19244 -109871,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1,0,0.24136151,13474 -109889,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccccc1F,0,0.15763071,19422 -109928,CN1CCC(N(C)C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1,0,0.4281133,4899 -109958,COc1ccc(NC(=O)Cc2cccc(F)c2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.15026942,19941 -109971,COc1cc(CCC(=O)OCC(=O)NCc2ccccc2)cc(OC)c1OC,0,0.23348375,13994 -109983,CC(C)NC(=O)COc1ccccc1C#N,0,0.21647911,15159 -110012,CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.17850472,17957 -110013,O=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.06895478,23842 -110027,CC(C)(C)NC(=O)NC(=O)CN1CCCc2ccccc21,0,0.1843005,17519 -110035,CCOC(=O)/C(C#N)=C/c1cc2cc(C)c(C)cc2nc1Cl,0,0.55389464,2271 -110052,Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2sccc12,0,0.2522419,12743 -110053,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C,0,0.52852434,2696 -110055,COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)coc2c1,0,0.18504882,17464 -110073,CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1,0,0.09586462,23064 -110088,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1Cl,0,0.43600404,4686 -110092,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1,0,0.45741984,4144 -110099,CC(=O)Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.06773246,23862 -110104,CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.082655534,23487 -110137,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C(=O)C2C)cc1,0,0.09383597,23144 -110160,CC(=O)Nc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)cc1,0,0.16352837,18999 -110186,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCOCC1,0,0.3228864,8696 -110207,O=C(Nc1ccccc1C(F)(F)F)c1ccccn1,0,0.36146894,7110 -110216,O=C(O)c1csc(-c2ccccc2)n1,0,0.10928538,22454 -110224,COCC(C)Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.2754572,11268 -110228,COc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1OC,0,0.59577185,1740 -110244,CSc1ccccc1NC(=O)CN(C)Cc1cc(=O)n2ccsc2n1,0,0.20933887,15677 -110275,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(OC)cc3)c2)cc1,0,0.2456832,13153 -110284,Cc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1,0,0.39681646,5864 -110289,CCNC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5210536,2817 -110298,CC(C)(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.14254114,20477 -110302,CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2,0,0.10437747,22695 -110304,O=C(CN1CCN(c2ccccc2F)CC1)NC(=O)NCc1ccco1,0,0.21315718,15377 -110312,CCN(CC)S(=O)(=O)c1ccc(N2Cc3ccccc3C2=N)cc1,0,0.55450755,2262 -110323,FC(F)(F)c1ccc(NC2=NCCC2)cc1,0,0.28954175,10457 -110329,CCC(=O)c1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.21127811,15534 -110338,CCN1CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.21606176,15185 -110346,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1,0,0.080811515,23557 -110351,CCSc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.42917278,4868 -110396,CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O,0,0.2008523,16288 -110405,COc1ccc(OC)c(NC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.1339298,21015 -110411,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.15370938,19710 -110426,Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.19610238,16650 -110442,COc1ccccc1CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.24682203,13090 -110451,CC1CCc2sc(C(=O)NN)cc2C1,0,0.35182008,7467 -110456,CC(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12,0,0.16344978,19003 -110458,CCC(CC)NC(=O)c1cccc(Oc2ccccc2)c1,0,0.26598665,11822 -110487,CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccccc2Cl)C1,0,0.10158764,22831 -110518,CCOc1ccc(CN(C)C(=S)NCCc2ccccc2)cc1OC,0,0.2775314,11142 -110545,CC1CCN(C(=O)CNC(=O)c2cccc(OC(F)F)c2)CC1,0,0.074256964,23739 -110573,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.08140205,23534 -110598,Cc1ccc(NC(=S)N/N=C2\CC3CC=CC23)c(C)c1,0,0.3037636,9673 -110624,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(C(N)=O)cc1,0,0.21505213,15263 -110626,CCOC(=O)c1c(Cc2ccccc2)c[nH]c1C,0,0.2373857,13752 -110637,COc1cc(C(C)=O)ccc1OCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.15678398,19482 -110639,CC1(CCc2ccccc2)NC(=O)N(CC(=O)O)C1=O,0,0.18092671,17783 -110640,COc1ccccc1CNC(=O)COc1ccc2c(c1)CCC2,0,0.3142678,9120 -110655,COc1ccccc1NCCC(=O)O,0,0.15066543,19911 -110657,CCC(CO)NCC(O)COCc1ccc2c(c1)OCO2,0,0.1582212,19384 -110685,Cc1cc(C)nc(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1,0,0.4368539,4657 -110717,FC(F)Oc1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.3620606,7089 -110747,O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O,0,0.07697706,23671 -110753,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1,0,0.06818823,23859 -110783,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.13620305,20888 -110791,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1,0,0.38934147,6128 -110814,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.10471182,22677 -110842,CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)c1,0,0.104343824,22698 -110856,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC(N)=O)CC2)cc1C,0,0.09453028,23117 -110862,Cc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12,0,0.37272868,6687 -110864,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1,0,0.26997,11573 -110908,Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N(C)C,0,0.13533746,20940 -110953,CC(C)C(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.082401976,23501 -110955,CN1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.2282368,14365 -110957,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2cccs2)ccc1C,0,0.097176455,23029 -110964,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccccc1OC,0,0.12132558,21844 -110965,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCC(C)CC3)c2)CC1,0,0.068758965,23848 -110967,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c1,0,0.14893222,20034 -110973,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccccc2OC)c1,0,0.40617228,5577 -110975,CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1,0,0.30830717,9433 -110978,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(O)c1,0,0.17083357,18471 -110987,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O,0,0.244181,13267 -111000,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.2646579,11910 -111006,CCN(CC(=O)Nc1cccc(F)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.26030266,12190 -111009,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.31009743,9340 -111015,CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O,0,0.47684908,3723 -111028,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncccn1,0,0.1619376,19129 -111036,Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C,0,0.21398252,15328 -111046,O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,0,0.13558973,20925 -111062,Cc1ccc(NC(=O)CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1,0,0.49804112,3232 -111093,CC1CCCCC1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.31049195,9320 -111097,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(OCC)c1,0,0.35403007,7379 -111110,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1cccs1,0,0.20193101,16209 -111124,Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1,0,0.1995564,16391 -111126,CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(Cl)cc2O)c1,0,0.43192047,4791 -111127,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)cc1C,0,0.1750633,18189 -111129,CC(C)c1ccc(NC(=S)NNc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.23840825,13671 -111154,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.28210983,10884 -111173,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.15028775,19939 -111179,Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCC1,0,0.28285423,10838 -111193,O=C(O)CC1(CC(=O)Nc2ccc(Br)cc2)CCCCC1,0,0.15264994,19808 -111219,CCCn1c(SCC(=O)NCc2ccc(C)cc2)n[nH]c1=O,0,0.15807663,19391 -111228,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.1334783,21040 -111234,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.39174265,6046 -111241,COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1,0,0.27623618,11226 -111265,COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC,0,0.43669015,4662 -111267,O=C(O)/C=C/c1cnc2ccccc2n1,0,0.24405688,13278 -111277,O=C(N/N=C/c1ccccc1C(=O)O)c1ccccc1Br,0,0.38761008,6191 -111301,COCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.35562623,7320 -111313,COC(=O)c1sc(S(=O)(=O)NCC(=O)O)c(C(=O)OC)c1C,0,0.14284246,20456 -111326,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)cc1,0,0.2506499,12832 -111331,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)c2ccccc2)cc1,0,0.36112383,7120 -111343,CNC(C)c1ccc(S(N)(=O)=O)cc1,0,0.28944767,10465 -111345,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N(C)C)cc1,0,0.3484982,7577 -111360,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.37037027,6775 -111361,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)NC)c1C,0,0.28184924,10895 -111365,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)cc1O,0,0.19478656,16736 -111378,CSc1ccc(CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.6083079,1589 -111395,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc(C#N)c1,0,0.25457475,12560 -111398,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cnccn3)c2)cc1Br,0,0.23417972,13955 -111417,CN(C1CCCCC1)S(=O)(=O)c1cccc(C#N)c1,0,0.2310843,14177 -111442,CC(C)(C)C(=O)NC(CC(=O)O)c1ccccc1,0,0.15006265,19957 -111443,NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.2704305,11552 -111445,CCC(C)(C)NC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.5744801,2007 -111457,O=C(COC(=O)c1ccc(Cl)nc1)NCCC1=CCCCC1,0,0.105672814,22639 -111477,CC(C)NC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.5974353,1719 -111493,COc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(OC)c1,0,0.69773525,769 -111504,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1,0,0.24317196,13337 -111576,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.12293278,21748 -111578,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C1CCS(=O)(=O)C1,0,0.18977514,17126 -111583,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N(C)C)cc1OC,0,0.22792213,14378 -111613,Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.38029248,6444 -111639,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.08078653,23558 -111640,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17703953,18069 -111646,O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccccc1O,0,0.69736767,770 -111650,CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.12708114,21482 -111657,Cc1nc2cc(N)ccc2n1-c1ccccc1,0,0.4413938,4547 -111669,Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2s1,0,0.26840854,11662 -111671,CC1Cc2ccccc2N1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.18858692,17201 -111706,COCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C,0,0.1821898,17676 -111760,CC(NCc1ccccc1O)c1ccccc1,0,0.33637643,8068 -111769,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C,0,0.34577057,7686 -111779,CSCCC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O,0,0.22857958,14348 -111780,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2)c1,0,0.41824755,5202 -111790,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.23211373,14099 -111795,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.16483927,18895 -111813,CC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(Cl)cc21,0,0.35352314,7395 -111819,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCCC1,0,0.2800376,10991 -111823,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.17902546,17917 -111843,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.15567863,19560 -111869,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3c(F)cc(F)c(Cl)c3F)ccc21,0,0.2286977,14336 -111908,COC(=O)CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.113661155,22256 -111915,O=C(O)C1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.19417876,16788 -111939,NS(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc32)c1,0,0.1575754,19429 -111983,CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.33776093,8008 -112070,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(C(F)(F)F)c1,0,0.206017,15916 -112123,Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.48294997,3565 -112126,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCCCC2)c1,0,0.054882243,24024 -112135,O=C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1,0,0.1343071,21002 -112164,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.2617033,12105 -112169,CCN(C(=O)CSc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.14301814,20447 -112188,O=C(COc1cccc(Br)c1)N/N=C1\CCCc2ccccc21,0,0.379132,6492 -112227,CCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C,0,0.14030421,20623 -112232,CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,0,0.6187357,1473 -112255,CCOc1ccccc1N1CC(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1=O,0,0.17161724,18414 -112257,N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.28957522,10453 -112263,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-],1,0.23738483,13753 -112264,O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1,0,0.26759818,11715 -112277,CNS(=O)(=O)c1cc(N)ccc1C,0,0.26566908,11842 -112279,COC(=O)c1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1,0,0.14907959,20023 -112293,COc1ccc(C(=O)OCCOc2ccccc2C(C)=O)c(O)c1,0,0.42874852,4879 -112295,COC(=O)c1sc(S(=O)(=O)NC(C)C(=O)O)c(C(=O)OC)c1C,0,0.18942729,17151 -112310,CN(C(=O)C1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C1CCS(=O)(=O)C1,0,0.11252896,22313 -112329,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.23228657,14084 -112341,COc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1Br,0,0.21551514,15227 -112365,CCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1,1,0.6073408,1600 -112392,Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc21,0,0.43183807,4795 -112408,COc1ccc(Cl)cc1NC(=O)Cn1c(NCCO)nc2ccccc21,0,0.30457416,9633 -112435,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1c(F)cccc1F,0,0.14599268,20247 -112436,Cc1ccccc1-n1nc(SCC(=O)O)sc1=S,0,0.11294454,22291 -112440,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3sccc23)c1,0,0.25621283,12458 -112455,C/C(=N\Nc1ccccn1)c1ccc(N2CCOCC2)cc1,0,0.44627938,4426 -112473,COc1cc(C(=O)NCC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.12934308,21335 -112476,CCCN(Cc1ccccc1)C(=S)Nc1ccc(C(C)=O)cc1,0,0.23683617,13791 -112516,CC(NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1,0,0.26361424,11982 -112533,CCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.09673777,23041 -112538,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.5472763,2368 -112539,COc1ccc(-c2csc(N)n2)cc1F,0,0.35108224,7490 -112551,CN(Cc1cccnc1)C(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.09069041,23243 -112575,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1C,0,0.12508169,21608 -112614,COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.17042749,18496 -112615,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,0,0.1764217,18108 -112621,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2O)cc1,0,0.71335095,660 -112654,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.14542688,20289 -112661,CCCCn1c(N)c(N(CC)C(=O)/C=C/c2ccco2)c(=O)[nH]c1=O,0,0.35108328,7489 -112672,O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.07961104,23592 -112683,COc1ccc(OC)c(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)c1,0,0.16910806,18601 -112690,Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C,0,0.23002927,14252 -112700,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.33242333,8261 -112746,CCOC(=O)C(=CNc1ccc(C#N)cc1)C(=O)OCC,0,0.38131103,6413 -112795,Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1,0,0.46323675,4028 -112798,COc1cc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.21672949,15144 -112803,Cc1cccc(C(=O)N(c2ccccn2)C(C)c2ccco2)c1,0,0.32855994,8433 -112825,O=C(COC(=O)c1ccccc1)NCCC1=CCCCC1,0,0.115326226,22169 -112830,COCC(C)NC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.2150654,15262 -112841,Cc1ccc(C(=O)Nc2nccs2)cc1,0,0.30425614,9641 -112858,Cc1c(NC(=O)CSc2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.1424481,20482 -112869,CCCNC(=O)CN(C)CC(=O)Nc1ccccc1C#N,0,0.14387758,20391 -112874,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C1CC1,0,0.21871637,15018 -112881,O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.14166377,20537 -112888,Cc1ccc2nc(N/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3)sc2c1,0,0.30094692,9842 -112904,COc1ccc(CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1F,0,0.37064537,6769 -112920,COC(=O)C(C)NC(=O)COc1ccc2ccccc2c1,0,0.19551086,16686 -112947,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1,0,0.27373418,11372 -112980,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccco2)c1,0,0.109686874,22438 -113008,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.27208754,11453 -113126,Cc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C,0,0.36243737,7081 -113133,COc1cccc(CC(=O)Nc2nc(C)cs2)c1,0,0.20595632,15920 -113138,Cc1ccccc1-n1nnnc1SCc1cc(=O)n2ccsc2n1,0,0.15219826,19834 -113155,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.49474913,3294 -113164,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nccs3)cc2)CC(C)O1,0,0.24894346,12950 -113175,CCc1cc(SC#N)cc(C)c1N,0,0.3368623,8046 -113181,O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.4817626,3602 -113195,O=C(N/N=C/c1cccc(O)c1)NC1CCCCC1,0,0.3488666,7567 -113215,CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3Br)nc2)CC1,0,0.1581662,19385 -113243,CC(=O)N(c1nc(CCl)cs1)c1ccc(C)cc1C,0,0.7495093,456 -113266,COc1ccccc1N(CC(=O)N(c1ccccc1)C(C)C)S(=O)(=O)c1cccs1,0,0.43448585,4723 -113269,Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.20390905,16069 -113270,NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.075288735,23711 -113278,Cc1cc(=O)[nH]c(-n2ncc(C#N)c2N)n1,0,0.43347955,4748 -113287,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccs2)cc1,0,0.34934494,7546 -113324,COC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1,0,0.09689519,23037 -113345,Cc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,0,0.27809328,11109 -113355,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1,0,0.39714164,5853 -113365,CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(O)n(CC)c(=S)n(CC)c2=O)c1,0,0.25628528,12450 -113388,Fc1ccccc1-n1cn[nH]c1=S,0,0.187546,17282 -113393,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCN(c3ccccn3)CC2)ccc1C,0,0.305585,9577 -113422,CCc1ccc(NC(=O)COc2ccc(Br)cn2)cc1,0,0.27797925,11120 -113423,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1C,0,0.30737656,9478 -113455,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OC,0,0.3923864,6024 -113467,CCC1CCCCN1CC(C)(C)NS(=O)(=O)c1ccccc1,0,0.2667649,11775 -113493,CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1,0,0.22450702,14616 -113503,COc1cc(CC(=O)Nc2ccccc2N2CCOCC2)cc(OC)c1OC,0,0.5423312,2451 -113546,CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10991489,22432 -113558,CC(NC(N)=O)C(=O)NCC(=O)OCc1ccccc1,0,0.14057459,20607 -113570,O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl,0,0.31795162,8937 -113571,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CCCO1,0,0.2724834,11438 -113601,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.2021482,16190 -113613,N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccncc1,0,0.37131256,6745 -113636,O=C(CSc1ncccn1)NCc1cccs1,0,0.16607004,18815 -113655,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.31346712,9155 -113663,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1Br,0,0.29690918,10066 -113668,COc1ccc(C2=NNC(=Nc3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1,0,0.8046384,251 -113677,CCN(CC)S(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2CC,0,0.25225297,12740 -113680,Cc1ccc(-c2nc(N)sc2C)cc1,0,0.3307084,8334 -113683,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.21381658,15341 -113684,CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1,0,0.1559822,19540 -113696,COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1,0,0.6540553,1125 -113707,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1Cl,0,0.3171464,8971 -113711,Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1,0,0.84912443,149 -113713,Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1,0,0.4412435,4551 -113735,CC(C)(C)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1451939,20309 -113742,CC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC(C)O1,0,0.104924396,22670 -113750,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccccc1Br,0,0.5649674,2141 -113776,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(F)cc1,0,0.61212236,1540 -113777,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C1CCS(=O)(=O)C1,0,0.31906846,8878 -113818,COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1OC,0,0.15816143,19387 -113853,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.12814808,21417 -113862,Cc1ccnc2nc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)nn12,0,0.14103499,20582 -113870,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)c1C,0,0.17563042,18155 -113876,COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)cc1,0,0.48418933,3541 -113892,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cnccn2)CC1,0,0.1565867,19498 -113900,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(OC)c2O)cc1OCC,0,0.16344929,19004 -113905,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)cc1,0,0.5033287,3134 -113962,COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.74418336,485 -113965,CCCCCC(=O)c1ccc(O)cc1O,0,0.3386109,7974 -113970,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C)CC3)C2)cc1,0,0.16799624,18683 -113976,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.128222,21409 -113990,N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O,0,0.38960737,6121 -114010,Cc1ccc(C)c(S(=O)(=O)N2CCNCC2)c1,0,0.25511363,12523 -114023,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.13763435,20791 -114029,CCOc1nc2ccccc2cc1/C=C/C(=O)O,0,0.5320139,2633 -114037,CC(C)(C)C(=O)/C(C#N)=C/c1ccc(O)cc1,0,0.61087745,1560 -114045,O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12,0,0.29840365,9973 -114060,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCCC1,0,0.26171434,12104 -114072,O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.27840176,11088 -114077,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.3479531,7602 -114081,COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1,0,0.36745602,6879 -114104,COc1ccccc1NS(=O)(=O)c1cc(NC(C)=O)ccc1N1CCCCC1,0,0.4070996,5559 -114110,CC(=O)c1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.11955853,21947 -114112,COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)ccc1O,0,0.2046827,16013 -114114,O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1,0,0.34341905,7789 -114122,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1,0,0.4487643,4363 -114185,COCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1,0,0.59163487,1795 -114216,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.20136116,16246 -114239,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1N,0,0.29151174,10349 -114293,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.116075866,22120 -114343,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccccc1F,0,0.15977302,19291 -114349,COc1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.447852,4382 -114356,C/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.14524068,20306 -114390,CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,0,0.33296525,8234 -114392,Cc1ccc(NC(=S)NC2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.20316738,16111 -114403,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1C,0,0.21092848,15560 -114425,O=C(CSc1ncnc2sccc12)Nc1ccccc1,0,0.2455699,13160 -114431,O=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F,0,0.09837266,22974 -114433,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.14139266,20557 -114434,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13807032,20763 -114435,CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.20612426,15905 -114437,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C,0,0.49758652,3247 -114468,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.2873593,10581 -114484,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.1390214,20704 -114500,O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.10692281,22584 -114501,N#CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.18584132,17406 -114503,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.23914042,13622 -114536,Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C,0,0.4053171,5607 -114538,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1,0,0.09491662,23108 -114539,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl,0,0.13303156,21066 -114542,CC1CCc2c(sc3ncnc(NCc4cccnc4)c23)C1,0,0.45933452,4102 -114583,Cc1ccc(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1C,0,0.36054152,7140 -114614,COc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1,0,0.15067118,19910 -114635,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc(OC)cc2)c1,0,0.40223613,5692 -114652,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.3442143,7760 -114683,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1F,0,0.30673406,9518 -114695,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(O)cc1,0,0.36501288,6971 -114703,Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)no1,0,0.25589308,12479 -114709,CCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.15297762,19782 -114719,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1,0,0.13780646,20780 -114754,Cc1ccc(NC(=O)c2ccc3nc[nH]c3c2)c(O)c1,0,0.58704764,1848 -114793,CCCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,0,0.054989178,24023 -114804,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1,0,0.3265218,8527 -114805,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.38674942,6230 -114845,NNC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.21225728,15448 -114851,COCCNC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.61768866,1486 -114868,O=S1(=O)N=C2CCCCCN2C(c2ccc(Cl)cc2)N1,0,0.17677541,18085 -114874,O=C(NCC1CCCO1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl,0,0.20568609,15940 -114877,COCCNC(=O)CSc1ccccc1C(=O)O,0,0.05174342,24045 -114890,CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1C,0,0.6834031,870 -114926,CC(Nc1cccc(F)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20167576,16229 -114928,O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.27101836,11519 -114935,Cc1nc(N/N=C/c2ccc(O)cc2)c2cnn(-c3ccccc3)c2n1,0,0.8199361,210 -114943,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.18921262,17164 -114952,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1,0,0.5872423,1845 -114955,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.14950697,20004 -114959,Cc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1,0,0.25139984,12789 -114961,O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.1191658,21962 -114973,COCCNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.25116062,12804 -114996,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.37362552,6659 -115065,CC(C)CN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.1399699,20648 -115070,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)c(C)c1,0,0.33380783,8192 -115093,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.11076848,22396 -115101,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)cc1OC,0,0.20168413,16228 -115103,COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1OC,0,0.16032863,19249 -115121,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.14451866,20353 -115122,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1,0,0.15703945,19460 -115127,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C,0,0.5979886,1713 -115140,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.2429565,13356 -115154,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.42800865,4905 -115171,CCOCCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1,0,0.567661,2113 -115173,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.118515894,21996 -115195,Cc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.35160232,7477 -115208,Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.15696216,19465 -115217,CN(CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1ccccc1,0,0.1602164,19260 -115222,C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27803263,11114 -115232,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.22250666,14751 -115235,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.14470254,20339 -115330,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.15277243,19791 -115348,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.21322843,15373 -115364,COc1ccc(OC)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.25321516,12676 -115368,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.17012228,18520 -115374,CN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc23)CC1,0,0.49527,3289 -115384,COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.5623099,2167 -115405,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1,0,0.20242412,16170 -115410,CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.5178482,2871 -115413,CCOCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.12682098,21508 -115436,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.22491495,14576 -115439,COc1ccc(N2CCN(C(=O)c3cc4c(-c5ccc(Cl)cc5)nn(C)c4s3)CC2)cc1,0,0.67168266,953 -115447,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1,1,0.46687675,3947 -115449,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)cc1,0,0.10365985,22734 -115489,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OC)c(OC)c4)c3C2=O)CC1,0,0.272456,11439 -115492,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)o2)cc1,0,0.6719029,951 -115499,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1,0,0.11954374,21948 -115528,COCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.11423891,22225 -115529,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OCC)c(OCC)c3)ccc21,0,0.12630554,21537 -115551,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.12689258,21501 -115559,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.20089336,16284 -115570,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1,0,0.27897602,11049 -115573,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.12848064,21392 -115575,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1CCc1ccccc1,0,0.13998029,20647 -115581,CCOC(=O)N1CCN(c2c(NCCc3ccc(OCC)c(OCC)c3)c(=O)c2=O)CC1,0,0.21952769,14967 -115582,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.21555714,15225 -115600,CCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1,0,0.26910144,11618 -115667,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1,0,0.4543192,4218 -115673,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1,0,0.105536774,22646 -115687,CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.13888924,20714 -115776,Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1,0,0.17996892,17840 -115793,CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(Cl)c2)c1C,0,0.33439356,8163 -115809,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3c(c2=O)SCC3)cc1,0,0.15652773,19502 -115845,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC,0,0.44454905,4464 -115924,CCNC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1,0,0.083208494,23469 -115948,COc1ccc(N2C(=O)CCC(C(=O)Nc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.23705347,13774 -115960,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,0,0.109242745,22456 -115999,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4)c(=S)[nH]c3c2)CC1,0,0.194241,16784 -116012,CN1/C(=C\C(=O)COC(=O)c2ccc(O)c(O)c2)C(C)(C)c2ccccc21,0,0.5393119,2505 -116049,COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21,0,0.38251418,6381 -116062,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)cc1,0,0.11021136,22417 -116119,O=c1c2ccccc2nnn1CSc1nnnn1-c1ccc(O)cc1,0,0.21892644,15006 -116124,O=C(Cc1ccccc1F)NCC(c1ccco1)N1CCCCC1,0,0.21152875,15514 -116157,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1,0,0.18926205,17161 -116163,CN=C1NN=C(c2cc(C)n(-c3ccc(Cl)cc3)c2C)CS1,0,0.69797546,767 -116184,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCC(C)C3)cc12,0,0.1458386,20264 -116187,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2CC)C1=O,0,0.08707175,23367 -116200,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.13937365,20681 -116217,Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.31172913,9259 -116236,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1Cl,0,0.30708486,9492 -116240,COc1ccccc1CN1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,0,0.15662038,19492 -116272,COc1ccc(N2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.26618618,11807 -116276,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc12,0,0.48608848,3492 -116296,COc1ccc(C(C)=O)cc1COc1ccccc1[N+](=O)[O-],0,0.3829559,6366 -116300,Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.14533965,20296 -116308,COc1ccc(CNC(=O)CSc2nnnn2C)cc1OC,0,0.15163986,19861 -116318,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N(C)C)cc1OC,0,0.25322276,12675 -116331,COc1ccccc1OCc1csc(N)n1,0,0.3068753,9512 -116332,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccccc2)CC1,0,0.37341753,6667 -116340,O=C(CCNC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1,0,0.1554553,19574 -116342,COc1cccc(CN(C)C(=O)c2csc3c2CCCC3)c1OC,0,0.38594666,6260 -116348,O=C(/C=C/c1cccc(F)c1)N1CCN(c2ncccn2)CC1,0,0.33942538,7947 -116353,O=Cc1c(F)cccc1N1CCCC1,0,0.3422132,7830 -116371,COc1ccc(CCN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1OC,0,0.394809,5937 -116405,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.25466603,12551 -116419,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C,0,0.17369792,18267 -116420,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.11333452,22271 -116424,CCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.17977919,17854 -116451,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1,0,0.34175092,7850 -116465,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.22432859,14632 -116615,CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1,0,0.08555377,23408 -116649,Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4Br)o3)c2n1,0,0.68085164,895 -116707,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.12706277,21484 -116736,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.2744718,11333 -116749,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.16647096,18790 -116760,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.09774435,22996 -116782,COc1ccc(CNCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1OC,0,0.41904294,5178 -116783,COc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.1674492,18728 -116803,COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.14354989,20416 -116852,COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.07812721,23638 -116871,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1,0,0.47487047,3764 -116914,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1,0,0.1431084,20443 -116966,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NC1CCS(=O)(=O)C1,0,0.12138825,21840 -116997,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17158657,18417 -117014,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19532017,16697 -117037,Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.24663797,13101 -117042,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.33860776,7975 -117059,CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CC1,0,0.39660192,5874 -117106,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.28882408,10505 -117110,Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.0747336,23724 -117202,O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,0,0.7643852,402 -117205,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCCOC,0,0.114719205,22202 -117223,Cc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.1434487,20425 -117244,CCC(c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C,0,0.20103416,16273 -117249,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.26425976,11935 -117261,COc1ccc(OC)c(CN(CCCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.14688708,20186 -117278,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)sc21,0,0.24403808,13282 -117292,NC(=O)c1cnn(-c2ccc3ccccc3c2)c1N,0,0.48835543,3441 -117295,O=C(NCCc1ccccc1)c1cc(=O)[nH]c2ccccc12,0,0.32724187,8490 -117307,CC(C)CNC(=O)COc1ncnc2sccc12,0,0.262437,12056 -117327,O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1,0,0.27571073,11257 -117335,COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21,0,0.5076734,3046 -117370,N#C/C(C(=O)N1CCOCC1)=C1/SC(Cc2ccccc2)C(=O)N1c1ccccc1,0,0.20898479,15708 -117391,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1OC,0,0.31119543,9284 -117393,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.16546525,18855 -117407,CC(=O)NCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11869421,21989 -117409,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1OC,0,0.3002113,9880 -117421,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccc(OC)c(OC)c2)cc1,0,0.18365754,17560 -117432,COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1,0,0.1824757,17653 -117445,CCOc1cc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)ccc1O,0,0.81733036,215 -117470,C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.39194825,6039 -117472,Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.4765999,3733 -117479,Nc1nc2c(F)c(F)c(F)cc2s1,0,0.2036255,16086 -117486,CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F,0,0.32648426,8528 -117488,Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O,0,0.1693261,18582 -117518,CC(=O)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1,0,0.31219384,9231 -117537,COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1,0,0.17300937,18315 -117542,COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1,0,0.5706005,2070 -117544,C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24161339,13444 -117563,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3cccc(O)c3)ccc2O1,0,0.23697613,13780 -117564,Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.5866355,1854 -117576,CCOc1ccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.49287707,3342 -117595,C/C(=N\NC(=O)C(N)=O)c1ccc(O)cc1O,0,0.39772955,5834 -117601,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.72922957,564 -117634,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1,0,0.31019628,9334 -117655,Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)no1,0,0.19891539,16437 -117711,COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)c1,0,0.52150565,2807 -117717,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.16264518,19071 -117726,Cc1ccc(NC(=O)CSc2cccc[n+]2[O-])c([N+](=O)[O-])c1,0,0.27040637,11556 -117727,COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.21534114,15242 -117730,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1,0,0.39660507,5873 -117779,O=C(O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.1407704,20594 -117782,Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O,0,0.39151776,6052 -117787,COc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCO)cc(OC)c1OC,0,0.5403652,2479 -117790,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.10324885,22760 -117874,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C)[C@H]1CCCO,0,0.31322345,9170 -117895,O=C(Nc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.25397056,12613 -117899,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.1603746,19246 -117913,O=C(Nc1ccccc1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.15269086,19802 -117929,NC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.2069013,15846 -117935,C#CCNC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.12380797,21692 -117938,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.2879022,10553 -117947,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.20715582,15832 -117985,O=C(Nc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.26772574,11704 -117999,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.25825757,12336 -118007,C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.16707356,18754 -118013,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.1800173,17838 -118026,CCO[C@H]1OC(C(N)=O)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.2815877,10912 -118039,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.19475622,16740 -118048,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.29854035,9964 -118069,CCCC[C@@H]1CNC(=S)N1CCCC,0,0.2224067,14760 -118076,CN1C[C@@H]2C(c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,0,0.25501505,12531 -118107,CCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.1247206,21628 -118118,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.14928907,20017 -118168,CC(C)CNC(=O)NC(=O)COC(=O)COc1ccc(Cl)cc1Cl,0,0.12037992,21897 -118180,O=C(Nc1ccccc1Cl)Nc1ccccc1Cl,0,0.4727775,3819 -118190,COc1ccc2c(CCNC(N)=S)c[nH]c2c1,0,0.3590784,7198 -118200,O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1,0,0.1554059,19578 -118202,COc1ccc(-c2nnc(NC(=O)c3cccs3)s2)c(OC)c1,0,0.43037885,4836 -118203,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.49315953,3332 -118204,COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)s2)c(OC)c1,0,0.42254812,5072 -118244,O=C1COc2ccc(C(=O)COc3ccc([N+](=O)[O-])cc3)cc2N1,0,0.28251395,10857 -118276,Cc1ccc(NC(=O)CN(C)C(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.21637832,15163 -118307,CCOC(=O)c1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.3038349,9668 -118309,O=C(Nc1ccc(F)cc1)C(=O)C1C(=O)Nc2ccccc21,0,0.25468162,12548 -118319,C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1,0,0.57406706,2014 -118334,Cc1ccc(NC(=O)C(=O)NN)cc1,0,0.25268397,12712 -118337,Nc1cccc2c1C(=O)N(C(=O)c1ccc(F)cc1Cl)C2=O,0,0.5799524,1942 -118352,O=C(Nc1ccccc1)Nc1cccc2ccccc12,0,0.3788334,6499 -118354,COc1ccc(/C(C)=N/N=C(N)N)c(OC)c1,0,0.27732208,11161 -118362,O=C(/C=C/c1cccc(Br)c1)Nc1nn[nH]n1,0,0.3632084,7053 -118380,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.407927,5528 -118388,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,0,0.48232856,3588 -118402,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(N)=O)cc1,0,0.16454975,18915 -118404,COc1cc(OC)cc(C(=O)NCC(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1,0,0.20965776,15647 -118427,CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1c(F)cccc1Cl,0,0.25960964,12232 -118429,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,0,0.33792895,8001 -118451,COc1ccc(OCC(=O)N/N=C(\C)c2cccs2)cc1,0,0.47553107,3754 -118503,COc1cc(/C=C/CO)cc(OC)c1OC/C=C(\C)CCC=C(C)C,0,0.49074394,3392 -118504,NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.212159,15459 -118515,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Br)cc1,0,0.23215379,14096 -118523,CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,0,0.38751575,6195 -118527,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1O,0,0.66572607,1000 -118533,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC,0,0.64391214,1215 -118540,O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,0,0.4542331,4221 -118543,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,0,0.7739606,362 -118556,CC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O,0,0.38487214,6292 -118592,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.11962939,21945 -118642,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2ccccc2n1,0,0.5431849,2432 -118669,Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)c1,0,0.38344193,6342 -118694,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.11341666,22267 -118698,CC(C)COc1ccc(C(=O)N2C(=O)c3ccc(N)cc3C2=O)cc1,0,0.3132503,9169 -118708,Cc1ccccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.33482984,8146 -118728,O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12,0,0.30353656,9688 -118743,O=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccccc12,1,0.28857046,10520 -118746,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc(SC(F)F)cc1,0,0.5010077,3179 -118754,O=C(O)CNS(=O)(=O)c1c(Cl)cccc1Cl,0,0.1822075,17674 -118765,O=C(O)Cc1sc(NCc2ccco2)nc1-c1ccccc1,0,0.3007315,9855 -118778,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1,0,0.32434812,8631 -118781,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1,0,0.3147849,9084 -118793,CCCC(C)NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1,0,0.11181292,22346 -118804,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1,0,0.6846063,861 -118809,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.18664926,17354 -118818,CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O,0,0.2761395,11233 -118823,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.8053202,246 -118830,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(F)cc1,0,0.3593119,7190 -118831,CCOC(=O)c1cnc(-n2nc(C)cc2C)[nH]c1=O,0,0.25237215,12732 -118849,CCCCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.15550569,19570 -118863,Cc1cccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccs2)c1,0,0.6309995,1355 -118874,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)O)cc12,0,0.24120061,13485 -118885,COc1cc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)ccc1O,0,0.5882691,1832 -118909,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1C(=O)O,0,0.14561442,20277 -118912,Cc1ccccc1OCC(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.46491015,3995 -118919,COc1ccc(-c2coc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.4931398,3333 -118926,COc1ccc2[nH]c(=O)c(CNc3ccccc3OC)cc2c1,0,0.64085215,1250 -118928,CCOc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)O)cc1OCC,0,0.18926795,17159 -118952,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.43033403,4839 -118960,Nc1nnc(/C=C/c2ccccc2Cl)s1,0,0.69514006,784 -118962,CCOC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F,0,0.7014238,738 -118964,CCCCCCCCc1nnc(N)s1,0,0.33859542,7977 -118966,Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(-n2nc(C)cc2C)n1,1,0.7700801,381 -118970,CCC1(CC)Cc2ccccc2C(=O)N1,0,0.3038978,9663 -118972,COc1ccccc1NC(=O)C(=O)/C=C(\O)c1ccccc1,0,0.3148136,9081 -118989,CCCCCC1C/C(=N\O)C=C(C)C1C(=O)OC,0,0.27412325,11356 -119000,Cc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1,0,0.38647628,6242 -119002,CCCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC,0,0.38782227,6183 -119004,CCOC(=O)C(=O)N(Nc1ccc(C)cc1)c1ccc(C)cc1,0,0.22046912,14900 -119006,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccccc1,0,0.25918743,12265 -119027,CCOC(=O)C(=O)NN=C(c1ccccc1)c1ccccc1,0,0.4810054,3623 -119032,O=C(/C=C/Nc1ccccc1O)c1ccco1,0,0.54218656,2453 -119036,CC1C(=O)C(C)(C)C(=O)OC1c1ccccc1,0,0.12400263,21671 -119067,O=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1,0,0.5872031,1846 -119073,O=C(O)c1ccccc1C(=O)NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.13608927,20895 -119087,CCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1,0,0.2826437,10849 -119104,COc1cccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.09949629,22922 -119105,C=CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.56282973,2159 -119109,CCCOCc1ccc(O)c2ncccc12,1,0.65172744,1146 -119119,Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1,0,0.5904499,1814 -119133,CC(C)=CCC(C)(C)/C=N/NC(N)=O,0,0.5636122,2152 -119138,Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.32156557,8757 -119140,COc1cc(Br)c(Br)c(Br)c1N,0,0.48551702,3506 -119176,COc1cc(/C(C)=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1O,0,0.22160526,14821 -119182,O=C1CCCC/C1=C\Nc1ccc(C(=O)O)c(O)c1,0,0.26735786,11732 -119201,COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC,0,0.8114665,228 -119221,CCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1,0,0.6210331,1456 -119225,COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCCC1,0,0.42109013,5126 -119236,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc(F)cc3)cc2O)cc1OC,1,0.62857056,1380 -119238,COc1ccccc1Oc1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.44836175,4372 -119252,COc1cc(C)ccc1Oc1nc(-c2ccccc2O)nc2ccccc12,0,0.66225064,1038 -119268,O=C1CCCc2c1nc(-c1ccccc1F)n2O,0,0.30633184,9536 -119283,NNc1ccc2nncn2n1,0,0.20451875,16025 -119285,Cc1cc(N/N=C/c2cccc(F)c2)nc(NCc2ccccc2)n1,0,0.6224683,1440 -119289,O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)NCc1ccco1,0,0.16719402,18744 -119290,NNC(=O)c1cncc(Br)c1,0,0.43715867,4652 -119294,COc1ccc(Nc2nc3nonc3nc2N2CCCCC2)cc1,0,0.33741444,8023 -119297,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1Cl,0,0.46293753,4036 -119302,COc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3,0,0.17588563,18140 -119313,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)cc1,0,0.44115424,4553 -119327,Fc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.2753293,11274 -119333,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCC2CCCO2)c1OC,0,0.1804059,17808 -119337,O=C(O)/C=C/c1cccc(NC(=O)c2ccccc2)c1,0,0.2882438,10537 -119364,CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C,1,0.30286133,9726 -119380,O=C(O)c1ccccc1-n1cnnn1,0,0.11305019,22287 -119382,Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.42909685,4870 -119388,Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)COC(C)(C)C3,0,0.17028953,18509 -119415,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1338291,21022 -119443,CCCOc1ccc(N2C(=O)CC(N(CCCO)C(=O)CC)C2=O)cc1,0,0.14595607,20251 -119446,O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2F)cc1,0,0.42122483,5122 -119457,Cc1ccc(Cl)cc1NC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.16206068,19120 -119468,CC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.12284849,21752 -119473,CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1,0,0.63810724,1280 -119475,CC(C)OP(=O)(OC(C)C)C(Nc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,0,0.1960059,16655 -119480,Cc1ccc2c(c1)C(=O)CC(O)(C(F)(F)F)O2,0,0.22628242,14485 -119505,COC(=O)C(=CC(=CN(C)C)C=C(C(=O)OC)C(=O)OC)C(=O)OC,0,0.36480442,6988 -119517,Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)c1,0,0.5850504,1870 -119528,CCCCNc1c([N+](=O)[O-])ncn1C,0,0.38550904,6275 -119533,Cc1cc2c(nn1)CCc1c-2no[n+]1[O-],0,0.29348096,10267 -119542,COc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.613297,1523 -119571,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.10734405,22557 -119616,Cc1ccc(N2C(=O)[C@@H]3C(C(=O)CN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)c(C)c1,0,0.11434368,22219 -119622,COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1OC,0,0.5106215,2985 -119625,Cn1c(=O)c2[nH]c(N=NNc3ccccc3F)nc2n(C)c1=O,0,0.1494525,20008 -119659,COc1ccc2cnn(-c3ccc(OC(F)(F)Cl)cc3)c(=O)c2c1OC,0,0.49771985,3243 -119675,COc1ccc(CCN2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.14284234,20457 -119693,CC(OC(=O)CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1,0,0.07957995,23594 -119748,Cc1cc(C)n2c(SCCO)nnc2n1,0,0.1121023,22332 -119753,CCCCN(CCCC)CCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.26401296,11955 -119767,O=C(NCCc1cccs1)C1CC(c2ccccc2F)=NO1,0,0.26005834,12208 -119769,N#CC1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,0,0.65343195,1131 -119780,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N,0,0.41898692,5181 -119784,O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Br)cc1,1,0.7401692,504 -119790,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)nc21,0,0.16306798,19035 -119811,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.409337,5497 -119813,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.11783299,22031 -119819,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.30258027,9745 -119831,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.09421383,23132 -119841,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.13770711,20787 -119862,C/C=C\C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.217465,15096 -119875,CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2O)cc1,0,0.49063393,3395 -119882,COc1cccc(/C=N/NC(=O)c2cnccn2)c1O,1,0.8445354,157 -119902,CCNc1nc(NC(C)C)nc(N(C)C#N)n1,0,0.20712914,15834 -119916,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.40565854,5590 -119984,CC(=O)CCc1oc2ccccc2c1-c1ccccc1,0,0.40153864,5712 -119987,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1,0,0.68229544,880 -119990,CCOC(=O)C(CCCCCCP(=O)(c1ccccc1)c1ccccc1)NC(C)=O,0,0.2364533,13811 -119992,CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.36557356,6952 -119994,CN(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.22201501,14784 -120017,COc1ccccc1OCC(=O)O/N=C(\N)c1ccccn1,0,0.3152064,9068 -120018,O=C1CNC(=O)/C1=C/c1ccc(Br)cc1,0,0.39068848,6079 -120027,O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1,0,0.6648537,1010 -120036,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O,0,0.14047539,20610 -120040,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.23728013,13759 -120062,CNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.21850365,15035 -120099,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccncc1,0,0.3274867,8480 -120101,CC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1,0,0.34765208,7615 -120123,Cc1ccc(S(=O)(=O)NN)c(C)c1N1CCCC1=O,0,0.26907402,11621 -120126,CCC1(C)Cc2ccccc2C(=O)N1,0,0.31133145,9277 -120171,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.5132714,2934 -120184,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.12423446,21660 -120195,CCN(CC)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.88198113,87 -120252,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.20663713,15869 -120255,CCC(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.156376,19513 -120258,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.14260176,20472 -120259,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,0,0.13428317,21004 -120274,COC1=C/C(=C/c2c(N)n3c(-c4ccccc4)csc3nc2=O)C=CC1=O,0,0.4337077,4744 -120283,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.3616126,7105 -120312,CC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21,1,0.66032046,1055 -120313,OCCCN=C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.47210637,3831 -120325,Cc1cccc(OP(N)(=O)Oc2cccc(C)c2C)c1C,0,0.5675745,2115 -120327,CCCSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3,0,0.32242683,8715 -120352,COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OC(C)=O,0,0.46058515,4086 -120355,CCOCCN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.3289625,8415 -120356,CCCCCCCNc1cccc(C)c1,0,0.33638301,8067 -120368,COc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1,0,0.6360203,1292 -120379,CCN(CC)CCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.20412342,16051 -120391,CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3,0,0.56286395,2158 -120397,O=C(O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.23691177,13785 -120411,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(F)cc1,0,0.45849982,4116 -120412,CCCCCOc1ccc(NP(C)(=O)Oc2ccc(Cl)cc2Cl)cc1,0,0.55702174,2233 -120424,COc1ccc(CCN2C(=NC(C)=O)SC3CS(=O)(=O)CC32)cc1OC,0,0.15846501,19374 -120438,Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-],1,0.665279,1005 -120444,CCOc1ccc(CC(=O)NNC(=S)NC)cc1,0,0.30059916,9860 -120454,O=C(CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)NCCO,0,0.10448482,22689 -120461,C=CCNC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.40352863,5659 -120466,CCC(CC)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(OC)c(OC)c1,0,0.14827076,20076 -120487,O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccco1,0,0.15931576,19322 -120494,Cc1nc(N2CCOCC2)nc(N2CCC(C)CC2)c1[N+](=O)[O-],0,0.29594216,10115 -120503,O=CC(Cl)P(=O)(N1CCOCC1)N1CCOCC1,0,0.3096344,9370 -120504,Cc1cc(Nc2cccc(F)c2)nc(N2CCOCC2)n1,0,0.36586052,6939 -120514,CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.08602896,23396 -120519,CCOC(=O)/C(C#N)=C/N1CCOCC1,0,0.40511477,5612 -120524,CCCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.408448,5514 -120566,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(N(C)C)cc1,0,0.4506188,4318 -120574,Cn1nccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.5077648,3042 -120580,C/C(=N/NC(=O)CNC(=O)c1ccncc1)c1ccc(Cl)cc1,0,0.23157075,14141 -120595,Cc1cc(C)c2c(CCl)cc(=O)oc2c1,1,0.7187843,623 -120618,CC(=C/C(=O)O)/C(=C\c1ccc(Br)o1)C(=O)O,0,0.36325023,7049 -120621,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1,0,0.2186263,15023 -120624,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.25295833,12693 -120631,NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(C(N)=O)c1,0,0.36899844,6831 -120632,O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.08789527,23347 -120650,CCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.12704167,21488 -120652,NC(N)=N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1,0,0.61015254,1570 -120670,N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20643137,15880 -120678,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.49368513,3322 -120697,C=CCNC(=S)N1CCc2[nH]c3ccccc3c2C1,0,0.22793724,14377 -120702,C=CCn1c(CCC(O)COCCCCC)n[nH]c1=S,0,0.19936645,16403 -120705,Cn1c(O)c(C=NCCCCCCCCCCC(=O)O)c(=O)n(C)c1=O,0,0.06263251,23937 -120712,Cn1c(Cl)cnc1/C=C/C(=O)c1ccccc1O,1,0.79948413,263 -120731,Cc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1F,0,0.3162245,9012 -120735,CCNc1nc(NCC)nc(N(CC)C(N)=S)n1,0,0.26180196,12097 -120751,Cc1cccc(/N=C/C2=C(O)CC(C)(C)CC2=O)n1,0,0.1643735,18939 -120776,C=CCn1c(O)c(C(C)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.19439828,16769 -120805,O=[N+]([O-])c1ccc(OCCO)c(P(=O)(c2ccccc2)c2ccccc2)c1,0,0.5986414,1707 -120818,CCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,0,0.16007954,19267 -120833,COc1cccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)c1O,0,0.58478254,1872 -120834,C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O,0,0.8483015,150 -120858,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1O,0,0.5200755,2836 -120859,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Br)cc2)c1,0,0.1472752,20158 -120864,O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,1,0.58383524,1884 -120865,COc1cccc(/C=C/c2ccccn2)c1O,0,0.90053356,59 -120866,CCCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.14699447,20177 -120885,COc1ccc(C(=O)NCC(=O)N/N=C(\C)c2ccco2)cc1OC,0,0.138871,20716 -120895,CCCCCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.17781727,17999 -120898,N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.35983604,7170 -120907,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(CCSC)NC(N)=O)cc2)cc1,0,0.15911733,19330 -120908,CC(Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC(N)=O,0,0.21954511,14965 -120921,CC(C)CCN(CCC(C)C)C(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.21465816,15294 -120923,O=C(O)c1ccccc1C(=O)NCCc1c(C(=O)O)[nH]c2ccc(F)cc12,0,0.11303927,22288 -120938,COc1ccc(N=Nc2cc(C)ccc2O)cc1,0,0.51305664,2944 -120951,CC(=O)c1cccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.15324731,19747 -120961,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1,0,0.20849119,15743 -120963,C=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.36309582,7056 -120994,O=C(O)CC/C(=N/NC(=O)CNC(=O)Cc1ccc(Cl)cc1)c1ccccc1,0,0.1291836,21342 -121002,O=C1c2cc(F)ccc2OC2(CCNCC2)C12CC(c1ccccc1)=NO2,0,0.5466426,2372 -121009,N#CC(c1ccccc1O)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.6437188,1217 -121012,Cc1cc(-c2cc(-c3ccccc3)on2)nc(NCC2CC2)n1,0,0.3844739,6309 -121025,C=CCn1c(O)c(C(C)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.24054018,13533 -121029,C=CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCC=C,0,0.11248322,22315 -121037,CCOC(=O)CNC(=O)Cc1ccc(Cl)cc1,0,0.2412383,13483 -121056,CCOc1ccc2nc(N/C(N)=N/S(C)(=O)=O)nc(C)c2c1,0,0.43168393,4802 -121057,COc1ccc(-n2c(C)c(C(=O)O)c3cc(OC)c4ccccc4c32)cc1,0,0.4649349,3994 -121061,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1C(=O)O,0,0.257933,12356 -121073,CCOC(=O)CNC(=O)Cc1ccc(OC)cc1,0,0.23626,13824 -121083,COc1cc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc(OC)c1O,0,0.7853665,316 -121090,CC(=O)Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.5040024,3124 -121121,CC/C(C)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.16439462,18936 -121123,COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.402073,5698 -121127,C=CCCCCCCCCc1nc(SCC(=O)O)n[nH]1,0,0.15528639,19588 -121176,COc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,0,0.2601347,12200 -121186,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.44314027,4504 -121195,COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.48291063,3567 -121196,O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O,0,0.6670844,988 -121198,O=C(O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1,0,0.17029901,18505 -121199,Cc1ccc2c(c1)=NC(=O)/C(=C/c1c(O)[nH]c(=O)[nH]c1=O)C=2,0,0.61161387,1549 -121200,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccco1,0,0.22185375,14797 -121214,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.4586614,4113 -121251,COc1cc(C(=O)O/N=C(\N)c2ccccn2)cc(OC)c1OC,0,0.54584527,2384 -121252,O=C1CCCCC1C(=O)c1ccccc1,0,0.19596013,16659 -121255,COc1ccc(OC)c(NC(=O)CSc2nncc3ccc(OC)c(OC)c23)c1,0,0.29462263,10194 -121256,COc1ccccc1Nc1nc(N)nc(CCl)n1,1,0.8955095,64 -121266,CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccc1C(F)(F)F,0,0.4011975,5721 -121268,O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12,0,0.34270066,7809 -121277,COc1ccc(NC2=C(C(C)=O)C(c3ccccc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.41233996,5404 -121294,Cc1ccc2cccc(OCc3ccccc3)c2n1,0,0.4729333,3813 -121297,O=C(Nc1cccnc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.3435734,7777 -121305,C=CCNc1nc(-c2cccs2)c(CC(=O)O)s1,0,0.24871017,12970 -121309,O=C(O)c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1,0,0.52685905,2717 -121330,COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1,0,0.8347013,183 -121340,O=C1CCC/C1=C\Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.56083953,2183 -121343,CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.121278465,21847 -121354,CCCCn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)c1=N,0,0.6829766,873 -121357,Cc1cccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)c1C,0,0.7674721,389 -121362,O=C(O)c1cc(Cl)c2c(c1)OCO2,0,0.09620293,23055 -121371,CC(C)n1c(O)c(N=Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21,0,0.2807174,10962 -121394,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1,0,0.2564313,12440 -121406,C=CCNC(=S)Nc1sc2c(c1C(N)=O)CCCC2,0,0.18507667,17462 -121410,CC(=O)N/N=C(\C)C1COc2ccccc2O1,0,0.25727853,12403 -121430,Cc1ccsc1/C=N/n1cnnc1,0,0.2954678,10150 -121432,COc1ccc(-c2csc(NC3OC(=O)c4ccccc43)n2)cc1,0,0.76019955,419 -121475,Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)o1,0,0.6164671,1493 -121476,O=C(N/N=C/c1cccnc1)c1cccs1,0,0.33614546,8075 -121497,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.19986455,16360 -121499,CC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1,0,0.4421185,4524 -121501,O=C(N/N=C/C=C/c1ccccc1)c1ccccn1,0,0.6550831,1110 -121504,Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)cn1,0,0.7944692,285 -121515,CCCCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.25547895,12500 -121516,Cc1c(C(=O)NN)sc(=S)n1C,0,0.43175995,4799 -121528,COc1cc(C(=O)Nc2ccncc2)c([N+](=O)[O-])cc1OC,0,0.44905755,4358 -121555,COC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.7580789,425 -121563,COc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1OC,0,0.639246,1268 -121566,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.2117541,15497 -121618,Cc1occc1C(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.65270656,1140 -121632,CCCCCCC1CC(=O)NC(=O)N1,0,0.11364763,22257 -121649,CC(=O)n1cc(N(C(=O)CCl)c2ccccc2)c2ccccc21,1,0.89005405,73 -121659,O=S(=O)(NCC1CCCO1)c1ccc(Cl)nc1,0,0.26095742,12147 -121731,COc1ccc(OC)c(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.67625976,919 -121735,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)N(C)C)cc3)c2c1,0,0.7007923,742 -121741,Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cn1,0,0.74822205,462 -121757,COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1,0,0.89957297,61 -121766,Cc1cc(Nc2ccccc2F)nc(-c2ccccc2O)n1,0,0.68160415,886 -121784,Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O,0,0.25796783,12353 -121790,COc1cc(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc(OC)c1OC,0,0.46932033,3894 -121858,CC(C)C(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.057303995,23996 -121869,CC1(C)OC(=O)C(=NNc2ccccc2C(=O)O)C(=O)O1,0,0.124051124,21666 -121875,Cc1ccc2oc(Nc3nc(C)c(C)c(C)n3)nc2c1,0,0.7018954,735 -121882,Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4cccs4)n(CCCOC(C)C)c3nc12,1,0.95948946,9 -121888,CC(=O)C1C(c2ccc(F)cc2)c2c(noc2C)CC1(C)O,0,0.21804437,15062 -121908,CC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccccc1,0,0.3703582,6776 -121914,COc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1,1,0.788793,309 -121931,Cc1ccccc1-c1noc(CCC(=O)NCc2ccco2)n1,0,0.25742322,12391 -121933,CC(=O)Nc1sc(N/N=C/c2ccc(C)cc2)nc1-c1ccc(C)cc1,0,0.77971303,339 -121934,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)cc1,0,0.6051981,1624 -121947,CN(C)c1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1,0,0.6862916,851 -121951,CCCC1=C(C(=O)OCC)C(c2cccs2)n2ncnc2N1,0,0.22461167,14608 -121956,COC(=O)Cc1ccc(NC(=S)NNC(=O)C2CC2)cc1,0,0.19447881,16760 -121957,C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2,0,0.1930035,16873 -121962,Cc1cccc(C)c1NC(=O)NN=C1CCCCC1,0,0.21543553,15235 -121988,CCC(=O)c1ccc2c(c1)OCCO2,0,0.27351373,11382 -121999,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1,0,0.42680472,4944 -122020,COC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.1432291,20439 -122021,CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.19829871,16479 -122024,COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.22693233,14448 -122026,COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC,0,0.15485287,19622 -122052,CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.16957149,18564 -122064,COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1OC,1,0.8380886,171 -122069,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccc(Cl)cc2)cc1,0,0.4732929,3803 -122073,COC(=O)Nc1nncs1,0,0.2637244,11974 -122076,CCOP(=O)(OCC)C(O)c1ccc(N(C)C)cc1,0,0.31539273,9053 -122087,Cc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.5402253,2483 -122094,COc1ccc(C(=O)CSc2nc3ncccc3[nH]2)cc1OC,0,0.2416478,13441 -122095,COC(=O)Nc1nnc(COc2ccccc2)s1,0,0.23484208,13908 -122097,CCOCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21,1,0.9424425,17 -122098,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.20228192,16181 -122118,COc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1,0,0.6562086,1093 -122119,O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.29401448,10238 -122128,Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.44378617,4486 -122147,Cc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1,0,0.21661226,15152 -122148,CN(C)NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.34872335,7571 -122168,CC1=C(C)C(C)=C(C#N)C(=C(C#N)C#N)N1,0,0.51110226,2973 -122183,CCCCc1nc(Cl)c(C#N)c2c1CCC2,0,0.4325076,4771 -122188,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCOCC2)n1,0,0.21504791,15264 -122217,Cc1[nH]nc2c1C(CC(C)C)C(C#N)=C(N)O2,0,0.41697964,5242 -122249,CCOP(=O)(OCC)C(O)c1ccc(OC)cc1,0,0.3449113,7730 -122251,Cc1cc(C)nc(SCc2cn3c(C)cccc3n2)n1,0,0.29906002,9942 -122268,O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1C=NCCN1CCCCC1,0,0.22752696,14411 -122276,CCCc1nnc(NC(=O)CCC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)s1,0,0.14295073,20451 -122283,C=CCn1c(O)c(C(C)=NCCN2CCN(C(=S)NC)CC2)c(=O)[nH]c1=O,0,0.14257139,20475 -122289,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1,0,0.2766383,11206 -122299,Fc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1,0,0.34234783,7823 -122301,O=C1CN(c2ccccc2)C(=O)N1,0,0.22123854,14848 -122304,CCc1ccc[n+](-c2nc([O-])sc2C=O)c1,0,0.3287685,8422 -122305,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)CC(C)(C)C2,0,0.39373162,5979 -122326,O=C(COc1ccccc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.19393696,16804 -122346,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1F,0,0.21813259,15052 -122347,COCc1c(C#N)c(NCc2cc(OC)c(OC)c(OC)c2)nc(C)c1[N+](=O)[O-],0,0.7929293,294 -122353,Cn1c(Cl)cnc1C(O)(c1ccccc1)c1ccccc1,0,0.46210566,4051 -122354,CCN(CC)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1,0,0.5952715,1748 -122358,Cn1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)c2ccccc21,0,0.60825104,1590 -122369,Cc1ccsc1/C=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.63585234,1294 -122374,O=[N+]([O-])c1cccc(-c2noc(-c3cccs3)n2)c1,0,0.3235105,8670 -122393,Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)n1,0,0.15305711,19769 -122440,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1,0,0.2481004,13009 -122446,CC(C)c1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.09894125,22945 -122448,CCCn1nnc(NC(=O)C(C)C)n1,0,0.18577129,17413 -122449,CCC(C)n1c(O)c(C=NC(C)c2ccccc2)c(=O)[nH]c1=S,0,0.21303743,15385 -122455,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.0988357,22952 -122463,COc1ccc(CCN(C)C2CC(=O)N(c3ccccc3)C2=O)cc1OC,0,0.23779142,13725 -122465,CCOCCn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14536616,20292 -122470,COc1cc2c(cc1OC)CN(C(=O)c1ccc(Br)o1)CC2,0,0.36137718,7113 -122475,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccccc2)n1,0,0.5097792,2999 -122507,COc1ccc(-c2nc(=S)c3c(n2Cc2cccnc2)CC(C)(C)OC3)cc1,0,0.3672672,6891 -122514,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)cc1,0,0.5071418,3058 -122545,Nc1ccccc1C(=O)NNc1c2ccccc2nc2ccccc12,0,0.8217757,205 -122564,Cc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1,0,0.43118945,4817 -122618,O=C(O)c1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.47360066,3794 -122629,COc1ccc(CCn2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.34537098,7702 -122651,CCCCOP(=O)(OCCCC)C(O)c1ccc(F)cc1,0,0.25456625,12563 -122659,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Br)c1,0,0.22371857,14667 -122672,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4cccc(C)c4)n3)C2=O)cc1,0,0.555132,2248 -122680,CS(=O)(=O)N1CCSC1c1ccc(Br)cc1,0,0.19754766,16532 -122718,CCOc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)ccc1O,0,0.68434936,864 -122721,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1,0,0.5393462,2504 -122743,Brc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1,0,0.23221636,14091 -122768,CN(C)C(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.16736,18734 -122818,COC(=O)C(C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C,0,0.05107977,24049 -122823,CCC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)C(C)c1cccs1,0,0.15677191,19483 -122868,CC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccc(Cl)cc1,0,0.22210895,14778 -122907,CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1Nc1ccc(NC(C)=O)cc1,0,0.7346862,534 -122933,Cc1cc(N2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,1,0.55045545,2319 -122935,CCCc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5423718,2450 -122948,c1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1,1,0.7445176,482 -122953,C=CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccc(C)cc1,0,0.52111346,2816 -122958,COc1ccccc1OCCNC(=O)Nc1cc(F)c(F)cc1Cl,0,0.35105512,7491 -122980,CCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.29736045,10044 -122987,Cc1cc(C(=O)O/N=C(\N)c2ccncc2)ccc1[N+](=O)[O-],0,0.44993868,4336 -122989,Cc1nn(CC(=O)N/N=C/c2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.4628018,4043 -122995,COc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1,0,0.3376185,8018 -122999,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.36319116,7054 -123023,COc1ccc(C(CC(=O)NCc2ccccc2)C(C)C)cc1,0,0.27990374,10996 -123030,CCN(CC)CCn1c(-c2ccc(C)cc2)nc(=S)c2c1CC(C)(C)OC2,0,0.47206372,3833 -123034,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)OCCN(C)C)cc1,0,0.21279956,15405 -123042,CCN(CC)C(=O)C12C(=O)Oc3ccccc3C1C2(C)C(=O)c1ccc(F)cc1,0,0.25028372,12859 -123063,Nc1nc(NCCOCCO)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.17534333,18175 -123074,COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1,0,0.6443716,1210 -123078,CC(=O)Nc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1,0,0.7097997,689 -123088,Cc1ccc(OCc2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.27983814,10999 -123092,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccc(F)cc2)o1,0,0.14954765,19996 -123100,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccccc2)cc1,0,0.3861479,6251 -123116,Cc1ccc(-c2nn(CC(=O)NN3CCOCC3)c(=O)c3ccccc23)cc1,0,0.26723197,11739 -123125,CCCN1CNC(=S)N(c2ccc(C)cc2C)C1,0,0.3247105,8612 -123137,COc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)cc1,0,0.26946938,11601 -123145,CCOc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1,0,0.6928291,802 -123162,Cc1nn2c(NCCCn3ccnc3)cc(C(C)C)nc2c1-c1ccccc1,0,0.51682276,2889 -123163,CCN1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1,0,0.5945152,1759 -123174,CCCC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.3022365,9767 -123177,CC(=NCc1ccco1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.27667472,11201 -123185,CCN1CNC(=S)N(c2cccc(C)c2)C1,0,0.25692037,12416 -123187,CCCC1=C(C(=O)OCC)C(c2sccc2C)n2ncnc2N1,0,0.31180337,9257 -123221,C=CCn1c(O)c(C(CC)=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.5287115,2692 -123223,C=CCn1c(O)c(C(CC)=Nc2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.43534857,4704 -123239,CCOc1ccc(C2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1,0,0.15873967,19358 -123252,CCOc1ccccc1N1CN(C2CCCCC2)CNC1=S,0,0.19989653,16356 -123266,CCSc1cc(C)nc2c(-c3ccccc3)cnn12,0,0.39537087,5920 -123281,CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc2c1CCN(C)C2,0,0.50947005,3006 -123285,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(C)c1ccccc12,0,0.2449513,13216 -123293,Fc1cccc(/C=C2\CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1,0,0.6532559,1134 -123309,CN(C)CCn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c3c(sc21)CCCCC3,0,0.44190493,4534 -123343,COCCn1c(-c2cccc(Br)c2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.4051163,5611 -123356,COC(=O)[C@H](CC(C)C)NC(=O)N1CCC(C)CC1,0,0.18182859,17707 -123378,CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2C)c1O,0,0.42170092,5104 -123380,CC1(C)CCCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)C1,0,0.5967438,1723 -123383,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)cc1OC,0,0.24397562,13286 -123384,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,0,0.6490589,1164 -123385,CC(C)c1ccc(/C=C/C(=O)O)cc1,0,0.3936102,5981 -123390,Cc1nn2c(NCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.64586455,1195 -123395,CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(OC(C)C)cc1,0,0.17708576,18064 -123403,CCCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C,0,0.30094647,9843 -123413,CCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.16532758,18869 -123448,C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1,0,0.36274076,7069 -123452,CCNc1ccccc1C(=O)O,0,0.1672306,18742 -123460,CCC(C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.1796161,17868 -123479,CC1=CC(=O)C(C(C)=Nc2ccccc2Cl)C(=O)O1,0,0.38908538,6138 -123485,CC(C)c1ccc(-c2nc3ccccc3s2)cc1,0,0.59819686,1712 -123505,COC(=O)Cc1[nH]c(=O)[nH]c1C(=O)OC,0,0.16835046,18653 -123528,Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O,0,0.15942675,19315 -123530,Cc1ccncc1C(N)=O,0,0.2749538,11304 -123549,N#CCc1nn(-c2ccccc2)c2ncnc(N)c12,0,0.42340115,5046 -123561,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1,0,0.7191805,620 -123564,CCCOc1nc(SCCC)nc2c1cnn2-c1ccccc1,0,0.29233536,10315 -123572,CCCCSc1cc(C)nc(N)n1,0,0.2642181,11940 -123589,CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1,0,0.4709246,3855 -123594,CCOC(=O)c1cnc2ccc(C)cn2c1=O,0,0.18716195,17320 -123595,COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1,0,0.3100397,9344 -123644,Cc1ccc(/C=C2\CCOC2=O)cc1,0,0.455009,4203 -123646,CC(C)(C(N)=O)c1ccccc1,0,0.32235077,8719 -123667,CCOC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1,0,0.3385983,7976 -123685,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,0,0.31450263,9100 -123694,C/C=C/CC1(CC)C(=O)NC(=S)NC1=O,0,0.42402497,5026 -123700,Clc1ccccc1-c1nc2ccccc2[nH]1,0,0.59604734,1736 -123711,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0,0.4274604,4925 -123719,Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2cccnc12,1,0.87656987,95 -123744,CN(C)C=Nc1ccc(Cl)c(Cl)c1,0,0.40487474,5620 -123769,Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1Cl,0,0.7527475,440 -123771,COc1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1,0,0.13797705,20771 -123776,CCCOP(=S)(Nc1nc(N)cc(=O)[nH]1)OCCC,0,0.22984533,14262 -123779,CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.17410284,18250 -123785,Cc1ccc(N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1,0,0.20079806,16294 -123786,OC(COc1cccc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1,0,0.49772823,3242 -123808,NC(=O)c1ccccc1NC(=O)c1ccccc1Cl,0,0.32627398,8541 -123809,CCOC(=O)c1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1,0,0.27141222,11488 -123813,CCCCNC(=O)Nc1ccccc1CC,0,0.20727661,15819 -123821,O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.29344437,10271 -123829,S=C(Nc1ccccc1)Nc1nccs1,0,0.43725047,4649 -123836,CC(C)(C)NC(=O)NCC1CCCC1NC(=O)NC(C)(C)C,0,0.16846643,18648 -123846,O=C(Nc1ccc(F)cc1)OCCOc1ccc(Br)cc1,0,0.33339792,8215 -123851,CCSc1nc(O)cc(=O)[nH]1,0,0.19366394,16827 -123922,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2O)cc1OC,0,0.25731006,12400 -123935,Brc1csc2ncccc12,0,0.3201892,8823 -123984,Nc1ccc(N=Nc2ccccc2Cl)c(N)n1,0,0.50427675,3113 -124021,CCOC(=O)CC(=O)NC(C)(C)CCCCC(C)(C)NC(=O)CC(=O)OCC,0,0.17676798,18087 -124026,Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N,0,0.42261672,5071 -124029,Cc1ccc(C(N)=Nc2ccccc2)cc1,0,0.43276617,4764 -124055,CCCCN1C(=O)CC(C(=O)OCC)=C1C,0,0.100472085,22882 -124060,S=c1[nH]c2ccc(Cl)cc2s1,0,0.32131118,8772 -124066,O=C(O)c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.12264959,21768 -124074,O=C(O)Cn1ccc2ccccc21,0,0.16309308,19034 -124105,N/C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=N\O,0,0.26504704,11883 -124111,O=C(/C=C/c1cccnc1)c1ccccc1O,0,0.80598927,243 -124117,CCOC(=O)C(=CNc1ccccc1Cl)C(=O)OCC,0,0.4227124,5069 -124121,COc1ccccc1/C=C1\Cc2ccccc2C1=O,0,0.68927324,827 -124218,CCCCOC(=O)c1cccnc1,0,0.22892497,14321 -124221,CCC(=Cc1ccc(CC)cn1)CC,0,0.4286916,4882 -124222,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccnc1,0,0.43110862,4819 -124229,c1csc(-c2ccn[nH]2)c1,0,0.27768227,11132 -124248,CCOP(=O)(OCC)/C(C#N)=C/c1ccc(Br)cc1,0,0.5517609,2304 -124249,CC(C)=CCC/C(C)=C/C(N)=O,0,0.47338524,3800 -124261,C=CCN=C(NC#N)SC,0,0.34780884,7607 -124274,C=CCOCCN(CC)CC,0,0.35674793,7278 -124276,C=CCN(CC=C)C(=O)Nc1cc(OC)ccc1OC,0,0.18639596,17373 -124324,O=C1c2cc([N+](=O)[O-])ccc2-c2ncccc21,0,0.66275495,1028 -124327,C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2,0,0.43975085,4581 -124337,Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.52890015,2685 -124340,CC(C)Cn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21,1,0.7360514,529 -124365,Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1,0,0.27070752,11542 -124388,O=C(COc1ccccc1)NC(=S)Nc1ccc(Br)cn1,0,0.3121007,9234 -124397,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.10576344,22635 -124404,O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.13171494,21165 -124417,CC(=O)Nc1cccc(C(=O)/C=C/c2ccc[nH]2)c1,0,0.5989432,1704 -124427,Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1,0,0.7343567,537 -124440,O=C(CCCCl)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.71414495,656 -124445,O=c1[nH]c(O)c(C=NC2CCCCC2)c(=O)[nH]1,0,0.28265387,10847 -124458,Cc1[nH]c2c([N+](=O)[O-])cccc2c1C,0,0.58672154,1853 -124477,O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1,0,0.3357035,8096 -124508,O=[n+]1cc(-c2ccc(Cl)cc2)n([O-])c2c1CCC2,0,0.26692894,11763 -124524,COCCNC(=O)/C(C#N)=C/c1cccs1,0,0.50711596,3059 -124525,CCOc1ccc(CC(=O)N/N=C/c2cccnc2)cc1,0,0.34132373,7865 -124535,Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2)n1,0,0.25927466,12255 -124593,CNC(=S)NNC(=O)Cc1ccc(OC)cc1,0,0.3730055,6677 -124631,O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.2323633,14079 -124632,Nc1ccc([As](=O)(O)c2ccc(N)cc2)cc1,0,0.42159334,5110 -124658,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.4050984,5614 -124705,COCCn1c(-c2ccc(Br)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.46563613,3980 -124715,Cc1cc(=O)[nH]c(N)n1,0,0.2394341,13600 -124731,C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1cccs1,0,0.34194607,7843 -124732,CC(C)(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,0,0.4486119,4367 -124741,NC(=O)Nc1n[nH]c(-c2ccccc2)n1,0,0.19659613,16610 -124778,O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.31750932,8954 -124817,CC(C)=C(NC(=O)c1ccccc1Br)C(=O)NCCc1nc2ccccc2[nH]1,0,0.36928692,6818 -124818,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2874049,10576 -124834,C=CCn1c(O)c(C(C)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.25911626,12272 -124851,CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(C)cc1,0,0.5314984,2641 -124860,O=C(/C=C/c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.4831364,3561 -124871,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2,0,0.2405099,13536 -124883,CC1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](C)NC(=O)OC(C)(C)C,0,0.3046602,9630 -124885,Cc1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1,1,0.58814436,1835 -124892,CS(=O)(=O)Nc1nc2ccccc2[nH]1,0,0.28453746,10736 -124905,N#Cc1c(C#N)c(O)c2ccccc2c1O,0,0.6284465,1381 -124922,Nc1nc(N)c(N=Nc2ccc(SCC(=O)O)cc2)c(=O)[nH]1,0,0.1263245,21534 -124926,CCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.27848873,11082 -124928,COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)C2C1=O,0,0.4857963,3500 -124946,Cc1cccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.3118771,9252 -124953,S=c1nc[nH]c2c1ncn2C1CCCO1,0,0.21960337,14962 -124983,COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)cc1,0,0.45008892,4332 -124985,Cc1cc(C)cc(OCc2ccc(C(=O)NN)o2)c1,0,0.19206749,16955 -125008,COC(=O)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.54779226,2357 -125037,CCCCNC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,0,0.42326814,5049 -125101,O=C(CCl)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.5637045,2150 -125108,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1,0,0.28106868,10938 -125136,Cn1cccc1/C=N/NC(=O)C(O)c1ccccc1,0,0.2610377,12142 -125146,CC(=O)NS(=O)(=O)c1ccc2sc(C)nc2c1,0,0.15979739,19287 -125154,CC(=O)C1=C(O)C(=O)OC1c1ccc(Cl)cc1,0,0.23750511,13739 -125177,COC(=O)CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,0,0.3601675,7157 -125213,O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21,0,0.9086094,52 -125225,O=C(/C=C/c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.26415184,11943 -125256,COc1ccc(C(=O)COc2ccccc2C#N)cc1,0,0.30607307,9551 -125265,COc1cccc(/C=N/NC(=O)c2cnccn2)c1OC,0,0.53159153,2639 -125277,CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1,0,0.35332474,7404 -125281,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc(O)cc2=O)cc1,0,0.22052014,14892 -125293,COC(=O)c1ccc(N=CC2=C(O)CC(c3ccccc3)CC2=O)cc1,0,0.58327585,1900 -125309,Cc1ccccc1N1CC2=C(C1=O)C(c1ccccc1)NC(=O)N2C,0,0.42742634,4926 -125325,COc1ccc(NC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.22877215,14330 -125340,COC(=O)c1ccc(CN2CCCCC2)cc1,0,0.22666733,14464 -125352,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)n(CC)c1=S,0,0.24758463,13047 -125362,COc1ccc(/C=N/OC(=O)Nc2ccc(Cl)cc2)c(OC)c1,0,0.56344724,2154 -125369,CC(C)Nc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.24863698,12976 -125372,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC,0,0.6846803,860 -125405,CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1,0,0.6607657,1050 -125408,CCCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21,0,0.29100963,10374 -125431,Cc1cccc2c(=O)cc(C)n(CC(N)=O)c12,0,0.17870821,17945 -125492,COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1,0,0.38724506,6204 -125496,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.33068675,8335 -125506,NC(=O)c1ccc(Cl)c2ccccc12,0,0.3809497,6425 -125512,Cc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1,0,0.28665614,10609 -125540,C=CCNC(=S)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12,0,0.35707104,7264 -125579,COC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.185475,17436 -125587,O=C(Oc1ccc[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.38245475,6386 -125596,OCc1nc2nc(Cl)c(Cl)nc2[nH]1,0,0.51812273,2865 -125598,Cc1ccc(N=C(N)N=C(N)N)c(C)c1,0,0.24336153,13326 -125612,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0,0.88458407,84 -125618,O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.343525,7782 -125626,C=CCn1c(O)c(C(C)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.44920456,4352 -125632,CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N,0,0.38537237,6282 -125633,CC1CCC2(CC1)NC(=S)N(C(C)(C)C)N2,0,0.31648475,9001 -125645,CCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.09988217,22907 -125651,CC(=NCCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31662032,8995 -125670,C=CCn1c(O)c(C(C)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.19582024,16670 -125678,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.6183182,1478 -125679,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1,0,0.5610111,2180 -125698,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCOCC1,0,0.17036267,18501 -125704,COP(=O)(Cc1ccc(C#N)o1)OC,0,0.20927031,15683 -125715,COCCN(CCOC)S(=O)(=O)c1ccc(Cl)nc1,0,0.29963484,9917 -125740,COc1cccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)c1,0,0.20850097,15742 -125765,CCCCCCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.4110678,5438 -125770,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1,0,0.31031033,9329 -125783,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1,0,0.4972604,3252 -125812,Cc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1,0,0.44655743,4419 -125829,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.10826114,22518 -125862,CN(C)CC(C)(C)CN=Cc1c(O)[nH]c2ccccc12,0,0.33389804,8184 -125873,CSCC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.07550267,23708 -125895,CN(C)NC(=S)NC1CCS(=O)(=O)C1,0,0.37907624,6493 -125913,CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1,1,0.95336694,11 -125916,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCC)nc12,0,0.35823983,7230 -125936,C=COC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.69612336,782 -125967,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Br)cc4[nH]3)cc2)nc(C)n1,0,0.42699358,4938 -125968,COc1ccc2c(c1)c(C(=O)CN1CCc3ccccc3C1)c(C)n2C,0,0.33718032,8035 -125983,CCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.2753304,11273 -126006,O=C(c1ccco1)N1CCN(C(c2ccccc2)c2nnnn2Cc2cccs2)CC1,0,0.14333166,20431 -126052,CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1,0,0.2145765,15299 -126066,COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccco1,0,0.43965366,4583 -126079,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.34025574,7912 -126139,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.3128337,9190 -126164,Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1,0,0.13936974,20683 -126175,CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1,0,0.36480552,6987 -126184,COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1,0,0.2193757,14975 -126275,CCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1,0,0.08817139,23337 -126276,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)no1,0,0.37981623,6464 -126283,COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.2987178,9953 -126287,COc1ccc(OC)c(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1,0,0.3143032,9117 -126293,Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.16243821,19091 -126310,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.12386193,21686 -126327,Cc1nn(C)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.26289207,12021 -126333,COc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccc(C)o1,0,0.29848662,9967 -126355,COc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1,0,0.46676925,3953 -126361,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)n2)cc1,0,0.1743959,18231 -126370,COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC,0,0.3389561,7962 -126379,CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1,0,0.2533437,12662 -126383,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1,0,0.28210098,10885 -126386,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.29178756,10339 -126389,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1,0,0.38482952,6295 -126393,CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.10064337,22872 -126396,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1,0,0.21874537,15014 -126402,COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1,0,0.5072947,3056 -126410,COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(OC)cc2[nH]c1=O)CC1CCCO1,0,0.44789943,4381 -126432,O=S(=O)(NCCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCO)ccc1-2,0,0.41277328,5391 -126436,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)C,0,0.10918444,22461 -126470,Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1,0,0.20500787,15983 -126474,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.114808336,22197 -126475,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.090522684,23256 -126492,COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.4917822,3370 -126502,O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1)N1CCCC1,0,0.46176583,4061 -126532,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)cc1,0,0.16918649,18595 -126539,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC)c1ccccc1,0,0.09745302,23013 -126571,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1,0,0.15319115,19756 -126579,Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C,0,0.15159966,19867 -126599,Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1,0,0.19647223,16620 -126616,Cc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)cc1,0,0.06903768,23839 -126620,CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,0,0.28535712,10688 -126622,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1,0,0.17181529,18399 -126629,CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.63582003,1295 -126631,O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccccc1,0,0.25659767,12429 -126635,O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)N1CCOCC1,0,0.113127135,22284 -126641,COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c(OC)c1,0,0.19793385,16504 -126650,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1,0,0.43539974,4700 -126655,Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1,0,0.16274701,19064 -126665,CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.35516495,7340 -126669,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1,0,0.26024842,12193 -126673,COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19660957,16609 -126696,COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.22631383,14481 -126716,O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(F)cc1)c1ccccc1,0,0.18514791,17459 -126723,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2OC)cc1,0,0.4046628,5623 -126730,O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1Cc1ccc(F)cc1)OCO3,0,0.14824244,20079 -126733,O=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.09970384,22915 -126736,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.1578395,19405 -126800,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1,0,0.28486553,10713 -126806,COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.42215124,5085 -126866,CCCC(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.10711029,22570 -126913,CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.14977936,19972 -126930,CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(C)ccc1OC,0,0.36520606,6962 -126931,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.30936226,9384 -126940,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.3266672,8518 -126952,CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1,0,0.122451134,21776 -127041,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC,0,0.29705325,10057 -127042,COc1cc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.45561928,4192 -127079,CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.15635069,19515 -127093,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC,0,0.1532308,19749 -127124,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(C(F)(F)F)c2)cc1,0,0.15904571,19336 -127127,CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.13495846,20964 -127137,O=C(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1,0,0.31961504,8851 -127138,O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1)N1CCN(c2ccccc2F)CC1,0,0.34142447,7864 -127140,CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.3909469,6069 -127144,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.2601137,12202 -127173,Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.09534091,23091 -127209,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1,0,0.30022055,9879 -127265,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.19087029,17044 -127268,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(Br)c2)no1,0,0.43560997,4697 -127275,COC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl,0,0.14438492,20360 -127313,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.18144487,17738 -127320,Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCc2ccccc2)n(C)c1=O,0,0.18004616,17837 -127331,COc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1,0,0.18249078,17650 -127351,COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.20369373,16083 -127365,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccc(C)cc2)s1,0,0.48580328,3499 -127386,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.11116697,22386 -127426,COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.18674372,17347 -127445,O=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.11400043,22235 -127486,Fc1ccc(C2=CC(c3ccco3)n3nnnc3N2)cc1,0,0.5429262,2437 -127495,CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12,0,0.27509052,11294 -127496,CCCOc1ccc(N2C(=O)CC(N(Cc3ccccc3)N=O)C2=O)cc1,0,0.21790713,15068 -127508,CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2,0,0.48513982,3518 -127510,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccc(F)cc2)cc1,0,0.23264796,14062 -127587,CC(Oc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)cc1)C(=O)O,0,0.55330193,2281 -127610,COc1ccc(N/N=C(/C(C)=O)N2CCCc3ccccc32)cc1,0,0.36404377,7018 -127631,CCOc1ccc(S(N)(=O)=O)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.44248426,4514 -127637,O=C(c1ccccc1O)N1CCOCC1,0,0.471556,3841 -127641,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1F,0,0.07852877,23622 -127643,CN(C)Cc1nnnn1-c1ccccc1,0,0.24659222,13106 -127645,Cc1cc(C)cc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)c1,0,0.33641776,8066 -127657,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc12,0,0.3453981,7700 -127677,Clc1ccccc1C1CC(c2ccccc2)=Nc2ccccc2N1,0,0.6109587,1558 -127679,Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,0,0.8586946,128 -127680,CCC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)OC,0,0.12114885,21853 -127690,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.11935078,21957 -127709,COC(=O)[C@@H](NC(=O)N1CCC(C)CC1)C(C)C,0,0.09575393,23071 -127724,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.09526212,23097 -127732,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S,0,0.29190612,10331 -127755,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O,0,0.30035168,9872 -127757,CCN(CC(=O)NC(C)C)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1,0,0.22166616,14815 -127769,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.48039183,3639 -127809,NC(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1,0,0.19743949,16546 -127848,CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.18050662,17806 -127889,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.0984336,22967 -127916,Cc1cc(SCC(=O)OCC(=O)NCc2ccco2)c(C)cc1Br,0,0.20609133,15909 -127937,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(C(C)(C)C)cc1,0,0.32876006,8423 -127942,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1,0,0.0822552,23506 -127949,NS(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1,0,0.168307,18657 -127978,CC1(C)CC(=O)C(N=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)=C(O)C1,0,0.21597943,15193 -127979,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.101040035,22854 -127987,COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.21000135,15620 -128038,NC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.26606223,11814 -128045,N#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.260083,12204 -128078,Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1,0,0.2712089,11504 -128111,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CCN1,0,0.17873256,17939 -128117,O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1,0,0.37470183,6627 -128142,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.12278849,21757 -128144,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.19161782,16989 -128152,CC1=NNC(=O)C1CCC(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.3445306,7746 -128156,O=C(Nc1ccccc1)C1CC(O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.103293374,22753 -128163,CCc1cc2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)ncnc2s1,0,0.13847694,20739 -128182,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1,0,0.60743654,1598 -128183,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.7175085,634 -128190,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.33547464,8109 -128208,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(O)cc1,0,0.4975956,3246 -128216,COc1ccc(NC(=O)CSc2nncs2)cc1S(N)(=O)=O,0,0.07275545,23773 -128264,CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[nH]c2=O)cc1,0,0.36271945,7071 -128287,Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](CO)C(C)C)cc3nn1-2,0,0.44752303,4390 -128324,NNc1ccc(Cl)c(C(=O)O)c1,0,0.12702072,21490 -128345,Cc1ccc2c(c1)COc1c3ccc(C(=O)NCCO)cc3nn1-2,0,0.39445242,5949 -128370,O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.36765945,6871 -128373,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccccn1,0,0.22859909,14345 -128379,CCCc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1,0,0.19587007,16664 -128405,CCOc1cc(C2CC(=O)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc(Br)c1O,0,0.5612966,2178 -128411,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1,0,0.74462366,479 -128413,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.5363899,2561 -128419,COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC(F)F,0,0.6362036,1288 -128451,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.18609631,17390 -128489,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1,0,0.08042676,23569 -128501,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(F)cccc3F)CC2)cc1,0,0.16108014,19204 -128507,COC(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.30181253,9792 -128509,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O,0,0.34259465,7814 -128539,COc1ccc(N2CCN(C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1,0,0.2142147,15319 -128541,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.2728248,11421 -128542,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.31537893,9056 -128552,COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc(OC)c1OC,0,0.20590614,15923 -128556,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1,0,0.3298776,8371 -128561,NC(C(=O)O)C(c1ccccc1)C(F)F,0,0.17553984,18158 -128579,COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.5714975,2053 -128581,CC(C)On1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.10763169,22543 -128587,NNC(=O)C(=O)Nc1ccc(O)cc1,0,0.27733293,11159 -128588,O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)O,0,0.39396757,5973 -128589,CCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.24906693,12942 -128593,N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,1,0.2649005,11888 -128596,CC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1,0,0.47263625,3824 -128632,COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O,0,0.26592675,11828 -128647,Cc1ccc2nc(NCC(N)=O)nc(-c3ccccc3)c2c1,1,0.47604597,3746 -128667,O=C1NC(=Nc2cccnc2)S/C1=C\c1cccc(F)c1,0,0.57649726,1974 -128673,Cc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)c(C)c1,0,0.3056719,9573 -128686,CCc1ccc2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1,0,0.27858073,11078 -128710,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)nc21,0,0.17123659,18447 -128727,COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.45987937,4093 -128746,Cc1ccc(NC(=O)Cc2nnc(N)s2)cc1,0,0.23929116,13612 -128785,NC(=S)N/N=C/c1ccccc1O,0,0.9109008,47 -128792,COc1ccc(S(=O)(=O)N2CCC(N3CCN(c4ccccc4OC)CC3)CC2)cc1,0,0.19865476,16453 -128798,CC(=O)N/C(N)=N/c1nc2cc([N+](=O)[O-])ccc2o1,0,0.4746828,3773 -128800,O=C(c1[nH]ncc1-c1ccc(Cl)cc1)C1CO1,1,0.2839021,10773 -128809,Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)O)ccc21,0,0.30535,9591 -128861,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3)c2C(N)=O)C1,0,0.6012291,1683 -128870,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(Cl)c1,0,0.3205596,8806 -128874,CCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C,0,0.3290807,8409 -128880,O=C(O)c1cc(NN=Nc2ccc(Br)cc2)cc([N+](=O)[O-])c1,0,0.26434156,11932 -128881,COc1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1OC,0,0.8312616,192 -128886,O=c1[nH]c2ccccc2c2oc(CCl)nc12,0,0.6597893,1059 -128888,C/C(=N\NC(=O)Cc1cccn1C)c1ccc([N+](=O)[O-])cc1,0,0.46959913,3886 -128904,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1O,0,0.7416281,495 -128923,CN(N)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.25416934,12598 -128930,COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1,0,0.1416969,20536 -128951,N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1,1,0.461526,4067 -128971,CC/C(=N\Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.37775362,6519 -128973,N#C/C(=C\c1ccc2c(c1)OCO2)C(N)=S,0,0.56022763,2197 -128975,CCOc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.41797158,5210 -128982,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,0,0.24496777,13211 -128987,NC(=O)N/N=C/c1coc2ccc(O)cc2c1=O,0,0.56050026,2189 -128999,COc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-],0,0.8535128,142 -129001,O=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-],0,0.31146336,9271 -129002,O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1,0,0.51040876,2990 -129010,O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1,0,0.37645477,6566 -129011,O=C(O)CC/C(=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.13030635,21269 -129023,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)n[nH]1,0,0.77764434,344 -129048,NNC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12,0,0.7847371,318 -129051,COc1ccc2nc(C)cc(SCC(NC(C)=O)C(=O)OC(C)C)c2c1,0,0.2658918,11833 -129092,S=c1[nH]c2cc(Br)cnc2[nH]1,0,0.3715087,6737 -129120,NC(=O)/C(=C/c1ccco1)C(N)=S,0,0.5249571,2751 -129133,O=C(O)Cc1c(-c2ccccc2Cl)c2cc(Br)ccc2[nH]c1=O,0,0.52449536,2763 -129140,O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.38634035,6246 -129147,Cc1cc(C)cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.3058554,9564 -129153,O=C1N/C(=N/N=C/c2ccc(O)cc2)SC1Cc1ccccc1,0,0.5904281,1815 -129176,O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.37175485,6727 -129202,O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.09868294,22959 -129204,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NN)o1,0,0.2991377,9940 -129206,O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1,1,0.8856936,81 -129211,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.6934318,795 -129212,C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccco1,0,0.21540998,15237 -129228,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cnccn1,0,0.5431804,2433 -129229,COc1ccc2[nH]c(=S)cc(C)c2c1,0,0.47919053,3672 -129238,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1,0,0.42282173,5066 -129287,Cc1ccc(C(=O)NCCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.5683572,2100 -129292,O=C1C=C(O)c2cccc(O)c2C1=O,0,0.6821265,883 -129307,CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1,0,0.09103304,23226 -129315,COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)O)c1,0,0.43314713,4756 -129355,CC1CCC/C(=N\NS(=O)(=O)c2ccccc2)C1,0,0.29738405,10043 -129362,CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O,0,0.119340666,21958 -129365,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(F)cc1,0,0.12086551,21868 -129377,COc1ccc(C(=O)O)cc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1,0,0.13392054,21016 -129388,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.688249,831 -129395,O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.14890334,20037 -129417,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(C#N)cc2)c1,0,0.37140933,6741 -129421,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.16402577,18969 -129434,Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.29206824,10324 -129456,O=C(O)CCn1cc(C(=O)O)c(-c2ccccc2)n1,0,0.07449676,23734 -129488,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.21482155,15284 -129494,CC(=O)Nc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.39880484,5803 -129495,Cc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C,0,0.4283913,4891 -129504,COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1,0,0.14591165,20258 -129505,O=C(CCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1,0,0.32732365,8486 -129525,Cc1ccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)o1,1,0.6261188,1405 -129531,CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F,0,0.32250494,8711 -129538,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1,0,0.105261564,22658 -129616,COc1cccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.23887081,13638 -129643,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1,0,0.38469985,6300 -129667,CCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC,0,0.6244688,1424 -129682,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1,0,0.31244925,9219 -129716,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCc2ccccc21,0,0.17144573,18432 -129717,COc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)c(OC)c1,0,0.56820273,2104 -129728,CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.28138506,10924 -129739,CCOc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1,0,0.45619047,4178 -129749,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.40841842,5517 -129798,CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)cc1,0,0.29107675,10370 -129801,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1,0,0.4851196,3519 -129807,O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1,0,0.22634158,14480 -129817,COc1ccccc1CNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1,0,0.25887027,12293 -129818,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.07102616,23810 -129819,CCOC(=O)C1CCCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)C1,0,0.13074021,21237 -129825,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.19866584,16452 -129838,O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc2c(c1)OCCO2,0,0.16454288,18917 -129848,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.44769958,4384 -129858,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1,0,0.13518287,20947 -129864,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1,0,0.14154026,20549 -129869,CCOc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.4202224,5153 -129893,CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1,0,0.23297518,14033 -129894,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)no1,0,0.33382988,8189 -129905,CCOc1ccc(NC(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1,0,0.22441766,14627 -129949,CCOc1ccc(OCC)c(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)c1,0,0.41432485,5326 -129975,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)ccc1OC,0,0.45898423,4106 -129977,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1,0,0.18147999,17734 -129979,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1Cl,0,0.3104232,9323 -130001,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(Cl)cc1,0,0.17441559,18229 -130002,c1ccc(-c2ccc(CN3C[C@@H]4C(c5ccccc5)C5(c6ccccc6)CC4(C5)[C@H]3c3ccccc3)cc2)cc1,0,0.40473184,5622 -130037,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.19125816,17015 -130040,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.33526325,8118 -130052,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.252084,12755 -130058,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.46702614,3946 -130061,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.18180194,17708 -130073,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1,0,0.45111293,4305 -130075,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.1487682,20046 -130094,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,0,0.5545374,2261 -130110,COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O,0,0.2973915,10042 -130124,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.30004153,9888 -130145,C#Cc1ccc([C@@H]2C=C(C(=O)NC3CC3)O[C@H](OCCCCO)C2)cc1,0,0.14323016,20438 -130165,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C/C)c3)=NO2)C[C@H]1C(N)=O,0,0.12719652,21474 -130170,CCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.2911187,10368 -130173,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1,0,0.1399517,20649 -130186,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.1496385,19988 -130215,O=C1NC(=O)/C(=C/c2cccc(O)c2)N1,0,0.41471633,5310 -130220,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,0,0.5506748,2315 -130222,Cc1c(Cl)cccc1NC(=O)CC1Sc2ccccc2NC1=O,0,0.48837805,3440 -130234,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,0,0.70035625,745 -130246,CC1(C)[C@@H](O)CC[C@]2(C)C3C(O)C=C4[C@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12,0,0.54905534,2334 -130250,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,0,0.27541035,11269 -130254,COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC,0,0.49073234,3394 -130279,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C(CO)CO,0,0.2884348,10529 -130327,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCOC(C)C,0,0.2408209,13514 -130388,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.2885257,10522 -130401,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.46609613,3977 -130426,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.30078176,9850 -130516,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21,0,0.122216016,21793 -130525,Cc1cccnc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.09653995,23047 -130533,Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc12,0,0.68075013,897 -130542,COc1ccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c(OC)c1,0,0.7981078,273 -130572,N#Cc1nc(Cl)c(Cl)c(NN)c1Cl,0,0.45253682,4273 -130602,COC(=O)c1cccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1,0,0.36637744,6914 -130632,O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11016288,22419 -130633,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)cc21,0,0.12153139,21827 -130647,Cc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.6945304,789 -130679,Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12,0,0.6283251,1383 -130686,CCCCOc1ccc(Cc2cnc(N)nc2N)cc1,0,0.4122192,5414 -130687,CC(=O)N/N=C(\N)c1nonc1N,0,0.30035034,9873 -130719,N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(N)=S,0,0.46833748,3923 -130748,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(Br)cc1,0,0.23120654,14165 -130769,NC(=S)N/N=C/c1coc2ccc(Br)cc2c1=O,0,0.54031634,2482 -130772,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccs1,0,0.56944567,2086 -130805,CC(/C=C\c1ccccc1)=C/C(=O)[O-],0,0.5103967,2992 -130806,O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.70218873,733 -130812,CC(C)=NNC(=O)C1=NNC(=O)C1,0,0.28894752,10498 -130818,Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1,0,0.48841944,3437 -130830,CCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C,0,0.43764952,4632 -130864,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.35104018,7492 -130907,Cc1cc(C(=O)Nc2nccs2)c2cc(F)ccc2n1,0,0.40745917,5544 -130918,O=C1NCCCC1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.25622928,12456 -130935,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.1308077,21232 -130961,COc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1,0,0.35579062,7313 -130990,Nc1nc(NS(=O)(=O)c2ccccc2)nn1-c1ccccc1,0,0.44694918,4404 -130992,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)nc21,0,0.17781118,18001 -131003,Cc1cccc(-c2noc(CCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.27910122,11041 -131007,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.5227809,2791 -131020,O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12,1,0.53648186,2559 -131036,NNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.59904474,1703 -131046,COc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.5231559,2786 -131058,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3C(O)C(O)C(O)CO,1,0.1576513,19421 -131063,CCC(c1ccccc1)c1nnc(NC(=O)c2ccco2)s1,0,0.25627947,12451 -131072,Cc1nc2c(oc3ccc(Cl)cc32)c(=O)[nH]1,0,0.60893047,1582 -131076,CCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.4125504,5396 -131102,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(F)cc3)[nH]c2c1,0,0.50794935,3039 -131126,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC,0,0.21733974,15101 -131131,Cc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.4173368,5230 -131158,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1cccnc1,0,0.2644249,11927 -131166,N#Cc1cccnc1N1CCC(C(N)=O)CC1,0,0.18592301,17400 -131177,Clc1ccc(-n2nnnc2-c2cnc3ccccc3c2-c2ccccc2)cc1,0,0.7100235,687 -131184,CC1=NCCN1CCNC(=O)Nc1cc(C)cc(C)c1,0,0.20476827,16005 -131185,O=C(NNc1ccc(F)cc1)c1c(F)cccc1Cl,0,0.31134173,9274 -131188,COC(=O)c1cccc(NC(=O)CC2NCCNC2=O)c1,0,0.13683127,20838 -131210,COc1ccc(SCCC(=O)NCc2ccncc2)cc1,0,0.19571973,16676 -131257,O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cn1,0,0.34723476,7631 -131272,Cc1nnsc1C(=O)NNc1c(Cl)cccc1Cl,0,0.41752514,5220 -131275,C=CC1CN2CCC1CC2C(OC(C)=O)c1ccnc2ccc(OC)cc12,0,0.2889949,10493 -131329,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1,0,0.166912,18763 -131335,N#C/C(=C\c1c(F)cccc1Cl)S(=O)(=O)c1ccccn1,0,0.4131995,5368 -131369,O=C1CC(c2ccccc2)CC(=O)N1c1ccccc1,0,0.38361007,6332 -131378,Cc1onc(-c2ccccc2)c1C(=O)NCC(O)c1ccccc1,0,0.37382647,6653 -131380,O=C(CN1CCCCC1)Nc1ccccc1Oc1ccccc1,0,0.14006075,20641 -131387,COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(C)cc2)C1=S,0,0.5354996,2575 -131390,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1,0,0.28641483,10625 -131402,CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1,0,0.2405977,13527 -131407,COc1c(C(=O)NNC(=O)c2ccccc2)csc1Br,0,0.27145147,11484 -131424,O=C(c1sccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17741129,18030 -131425,O=C(c1sccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21453197,15302 -131437,Cc1cc(C(=O)NNc2cc(Cl)ccc2Cl)no1,0,0.4106473,5452 -131448,N#CCCN(Cc1cccs1)C(=O)c1ccc(Cl)cc1,0,0.22123733,14849 -131451,CCc1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,0,0.4469787,4401 -131452,CC(C)(C)c1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,0,0.5249414,2753 -131473,Cc1ccc(NNC(=O)C2CCC2)cc1C,0,0.14324768,20436 -131476,O=C(O)/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.34532127,7705 -131490,CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(F)cc2)c1,0,0.25274462,12708 -131508,Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1,0,0.26128966,12125 -131514,COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)O,0,0.14210053,20509 -131516,Cc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1,0,0.1634136,19008 -131517,O=S(=O)(c1cccc(F)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.2638929,11965 -131533,CCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.3061392,9547 -131534,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nc2ccccc12,0,0.6655575,1003 -131583,CCOC(=O)c1c[nH]n2c(=O)cc(C)nc12,0,0.19531545,16698 -131593,O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1,0,0.33942425,7948 -131598,COc1c(C(=O)NNC(=O)c2ccccc2Cl)csc1Br,0,0.3544938,7359 -131620,CCCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1,0,0.4156616,5281 -131629,Cc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.57607824,1980 -131635,O=C(NOC(=O)c1ccccc1)c1ccccc1,0,0.17614867,18122 -131656,CCCc1cc(=O)c2ccc(OCC(C)=O)cc2o1,0,0.18737517,17288 -131660,CSC(=Nc1ccccc1)Nc1ccccc1,0,0.38407043,6318 -131671,CCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1,0,0.32193238,8735 -131687,O=C(NNc1ccccc1F)C1CCC1,0,0.13064466,21244 -131688,O=C(NNc1ccccc1F)c1ccccc1,0,0.34896147,7563 -131701,CCCN(c1ccc(C)cc1)c1nc(=O)c2cccnc2s1,0,0.4268903,4942 -131707,COCc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1,0,0.21031493,15600 -131713,Nc1cccnc1Oc1ccccc1F,0,0.25453684,12565 -131715,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,1,0.5730656,2021 -131728,O=C(O)COCC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.08092071,23553 -131742,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1F,0,0.27826646,11099 -131759,CC(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1,0,0.19397968,16802 -131766,CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)NC(C)C)c1C,0,0.1881775,17230 -131777,Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br,0,0.57001376,2074 -131778,Oc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br,0,0.5109864,2976 -131793,Cc1ccc(N/N=C(\C#N)C(=O)c2ccsc2)cc1,0,0.4457767,4441 -131822,O/N=C/c1cc(Br)cs1,0,0.49999416,3196 -131830,NC(=S)Nc1cccc(F)c1,0,0.28485605,10714 -131834,O=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,0,0.31801727,8933 -131839,CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.66407657,1017 -131840,Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1,0,0.3157654,9036 -131845,O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.095981,23062 -131847,Cc1ccc(S(=O)(=O)NNC(=S)NC(C)(C)C)cc1,0,0.3196722,8846 -131851,O=c1[nH]c2ccccc2c(O)c1-c1ccccc1,0,0.6454966,1200 -131866,O=c1oc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(F)(F)F)cn1,0,0.37554428,6602 -131938,CC(C)=N/N=C1\NC(=O)C(C)S1,0,0.19551888,16685 -131970,COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.5032873,3136 -131983,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)N(C)C,0,0.21476977,15289 -131988,COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1,0,0.5207604,2819 -131996,CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1,0,0.32049158,8809 -132006,S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,0,0.32168064,8750 -132012,Cc1cccc(NC(=S)NCCc2ccccn2)c1,0,0.28572953,10671 -132016,Cn1cnnc1SCc1ccccc1[N+](=O)[O-],0,0.19795549,16503 -132020,COC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2,0,0.46918672,3897 -132040,CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.3711145,6750 -132049,NC(=S)Nc1ccc(C(F)(F)F)cc1Cl,0,0.32084796,8795 -132063,CC(C)(C)C(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1,0,0.21420074,15321 -132087,C#CCOC(=O)Nc1cc(C)n(-c2ccccc2)n1,0,0.22063449,14888 -132089,Clc1cccc(Cl)c1CO/N=C/c1cccs1,0,0.52257764,2797 -132097,COc1cccc(OC)c1CN(C)C(=O)c1cnccc1C(F)(F)F,0,0.26365027,11981 -132101,N#Cc1cnn(-c2ccc(F)cc2)c1N,0,0.34075248,7893 -132115,CC(=O)c1ccc(OCC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,0,0.09221087,23189 -132121,CN(C)C(=S)Nc1cccc(F)c1,0,0.2831889,10820 -132127,CCO/N=C(\N)c1[nH]ncc1Br,0,0.3802664,6445 -132129,C#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1,0,0.19406475,16796 -132145,Cc1onc(-c2ccccc2)c1NC(=O)N(CCC#N)Cc1ccccc1,0,0.3686483,6840 -132191,CNNC(=S)Nc1cccc(SC)c1,0,0.39165735,6050 -132197,CC(C)N(Cc1ccccc1)C(=S)Nc1ccccc1F,0,0.23930705,13609 -132213,CC(C)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.41392046,5338 -132237,Cc1cc(C)c(NC(N)=S)c(C)c1,0,0.36571908,6945 -132241,Cc1cc(C)c(NC(=S)N(C)C)c(C)c1,0,0.39057904,6086 -132252,COc1ccccc1C1CCN(C(=O)c2cccs2)CC1,0,0.23130769,14159 -132268,COc1ccc(Oc2ncccc2NC(=O)c2cccc(C)c2C)cc1,0,0.5874456,1841 -132279,Cc1ccc(C2=NN3C(=O)c4ccccc4C3C2)cc1,0,0.8346922,184 -132291,Cc1cc(C)c(NC(=S)NCCO)c(C)c1,0,0.34000865,7923 -132305,Cc1cc(C)c(Nc2ncnc(N)n2)c(C)c1,0,0.4863304,3489 -132311,N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1,0,0.31658834,8996 -132316,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,0,0.327756,8467 -132321,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N,0,0.31371462,9146 -132326,CCCNC(=S)Nc1ccc(F)cc1F,0,0.35306153,7414 -132336,Cc1cc(Br)c(OCC(=O)NN)c2c1CCC2,0,0.2819864,10890 -132344,NNC(=S)Nc1c(F)cc(F)cc1Br,0,0.41936472,5172 -132407,COc1cccc(OC)c1-c1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1,0,0.42748642,4924 -132429,COc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.27699053,11182 -132446,Cc1ccsc1CNC(=O)c1c(-c2ccccc2)noc1C,0,0.365892,6937 -132460,CC(O)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C,0,0.22050159,14895 -132482,CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.24957043,12906 -132489,CC(=O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.305758,9569 -132503,CCCc1cc(=O)c2c(O)ccc(OC)c2o1,0,0.2924012,10311 -132544,CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C,0,0.4343116,4726 -132548,CN(C)CC#Cc1cncc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1,0,0.4133753,5362 -132551,COC(=O)c1scc(C)c1NC(=O)/C=C/C(=O)O,0,0.33653876,8062 -132579,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccc(F)cc1,0,0.42429167,5016 -132610,CCOC(=O)C(=CNc1cc(C)ccc1[N+](=O)[O-])C(=O)OCC,0,0.36421207,7009 -132634,O=C(c1ccc(F)cc1)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.26078364,12161 -132689,C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)O,0,0.097699575,23000 -132690,CN(C)Cc1cc(O)c(CN(C)C)cc1O,0,0.48932317,3417 -132691,COc1cc(/C=C2\N=C(c3ccccc3)NNC2=O)cc(OC)c1OC,1,0.62165624,1452 -132718,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1Cl,0,0.67221266,949 -132721,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(OC)c1,0,0.46917474,3899 -132723,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1,0,0.45144275,4299 -132835,COc1cc(OC)c2c(c1)C(=O)OC2OC,0,0.46932688,3893 -132838,CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(F)cc2)c1,0,0.40672225,5565 -132840,Cc1nn(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1Cl,0,0.41618967,5264 -132851,Nc1ccccc1SCc1c(Cl)cccc1Cl,0,0.31528497,9058 -132856,O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(F)c(Cl)c1,0,0.30788103,9449 -132891,COc1ccc(-c2[nH]ncc2CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.4916383,3371 -132936,CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(C)cc(Cl)cc2C)CC1,0,0.57607543,1981 -133005,Cn1cc(Br)c(NC(=O)/C=C/C(=O)O)n1,0,0.3620198,7091 -133030,O=C(CCc1ccc(O)cc1)NNC(=S)NCCc1ccccc1,0,0.48433095,3536 -133069,COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1OC,0,0.17797129,17993 -133093,CN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl,0,0.6288234,1374 -133109,O=c1cc(CO)[nH]cc1OCc1ccccc1,0,0.22209838,14779 -133134,COc1cc(C(F)(F)F)nc2c(Br)c(C(C)(C)C)nn12,0,0.48749906,3457 -133140,Cc1ccc(F)cc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.26823846,11674 -133143,Cc1nnsc1C(=O)NNc1ccc(Cl)cc1,0,0.34020856,7916 -133183,Cn1c(=S)oc2ccccc21,0,0.2224727,14755 -133225,Cc1ccc(-c2cc(Cc3ccc(N(C)C)cc3)c(=O)[nH]n2)cc1,0,0.66120857,1043 -133227,Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1C,0,0.6537517,1127 -133247,O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1ccc(Cl)cc1,0,0.4996694,3204 -133251,CC(C)(C)S(=O)(=O)/C(C#N)=C/Nc1ccccn1,0,0.39189842,6041 -133261,S=C(NCc1ccco1)Nc1cccc(Cl)c1Cl,0,0.42057648,5142 -133266,Cc1cc(C)c(N=C2SCC(=O)N2Cc2ccco2)c(C)c1,0,0.48525438,3513 -133271,CC(=O)c1ccc(OCC(O)CNCc2ccc3c(c2)OCO3)cc1,0,0.18756786,17279 -133275,O=C(O/N=C1/CCCc2occc21)c1ccc(Cl)cc1Cl,0,0.6265101,1401 -133301,CCOc1c(Nc2ccc(C(C)C)cc2)c(=O)c1=O,0,0.46648824,3960 -133307,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1F,0,0.3774769,6532 -133310,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.41398335,5336 -133314,COc1cc(CN2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC,0,0.5713254,2056 -133317,COC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.27619475,11228 -133318,CC(C)NC(=S)N/N=C/c1cccnc1,0,0.4137311,5346 -133333,CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C,0,0.5237969,2775 -133340,COc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.20635138,15887 -133342,Clc1cc(Cl)cc(CN2CCSCC2)c1,0,0.28917375,10485 -133359,CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)no1,0,0.2621175,12072 -133363,COc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1,0,0.46844083,3917 -133371,CC(C)(C)N=C1NN=C(c2ccc(Cl)cc2)CS1,0,0.5753258,1995 -133377,COC(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1N1CCOCC1,0,0.21704325,15121 -133389,COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5181422,2864 -133393,CCOC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.2947884,10185 -133410,COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC,0,0.48755988,3453 -133415,CSc1nnnn1-c1c(C)cc(C)cc1C,0,0.46862042,3911 -133419,O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(F)cc1F,0,0.27332613,11392 -133426,Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-],0,0.34708858,7635 -133459,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccn[nH]1,0,0.4343908,4725 -133461,COc1ccc(-n2nc(C)c3sc(C)nc3c2=O)cc1,0,0.59311694,1774 -133491,CC(C)(C)C(=O)O/N=C(\N)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1,0,0.5513627,2309 -133492,CCCNC(=O)Cc1c(C)oc2ccccc12,0,0.23806474,13700 -133504,NC(=S)Nc1ccc(F)c(F)c1F,0,0.20124555,16258 -133515,CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1,0,0.15937151,19319 -133536,O=C(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccccc1Cl,0,0.43175715,4800 -133541,CCCCNC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.33147863,8294 -133550,COC(=O)c1ccc(Cn2nnc3ccccc32)cc1,0,0.1485637,20060 -133566,COC(=O)/C(C(=N)c1ccccc1Cl)=C(\C)O,0,0.2599335,12214 -133590,COC(=O)c1cnc(N2CCOCC2)nc1C(F)(F)F,0,0.22345296,14686 -133603,N#C/C(=C\c1cccs1)C(=O)c1ccccc1,0,0.52318203,2784 -133635,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2,0,0.629458,1367 -133636,CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)s1,0,0.34121376,7873 -133673,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1,0,0.54846287,2344 -133704,Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1,0,0.059200715,23985 -133727,Cc1ccc(SC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.46909955,3901 -133730,CC(C)(C)C(=O)O/N=C(\N)COc1cccc(Cl)c1,0,0.3393313,7954 -133786,Cc1csc(C(=O)NN)c1N(C)C,0,0.43296292,4760 -133795,COC(=O)c1sc(-c2cccs2)cc1N,0,0.33751398,8021 -133807,Cc1nc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cs1,0,0.17535639,18171 -133820,C#CC(C)(C)NC(=S)NC1CC2C=CC1C2,0,0.3936972,5980 -133855,O=C(CC1NCCN(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.2437312,13303 -133876,COc1cccc(SCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.15534976,19582 -133878,CC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.16220795,19107 -133879,CNC(=O)NNC(=O)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.20242181,16171 -133880,CC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1,0,0.38920256,6133 -133882,O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.62213385,1446 -133896,CCc1ccc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.35196367,7459 -133953,CCOC(=O)c1c(C)noc1-c1ccco1,0,0.2578279,12368 -133972,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.40380242,5648 -133975,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.46499968,3991 -133981,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2OC)c1,0,0.32958698,8384 -133998,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl,0,0.41496095,5304 -134001,CNC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl,0,0.6792382,903 -134009,O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12,0,0.3781653,6508 -134021,O=C(NNC(=O)c1c(F)cccc1F)c1ccccc1OC(F)(F)F,0,0.28956112,10454 -134024,Nc1c(C(=O)N/N=C/c2ccccc2Cl)oc2nc(-c3ccccc3)cc(-c3ccco3)c12,1,0.91044956,50 -134037,CCc1ccc(C(=O)NNc2ccc(F)cc2F)cc1,0,0.38967726,6119 -134038,COc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC,0,0.5346408,2594 -134048,O=C(CSc1ccccn1)Nc1ccc2c(c1)OCCO2,0,0.20854534,15738 -134055,CNc1nc2cccnc2s1,0,0.35413307,7372 -134126,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1Cl,0,0.32542655,8574 -134191,Cc1cccc(CC(=O)c2c[nH]c3ccccc23)c1,0,0.38096428,6423 -134197,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n(-c2ccccc2)n1,0,0.17114358,18455 -134199,CCNC(=S)Nc1sc2c(c1C#N)CCC(C)C2,0,0.31670848,8992 -134220,CCn1nc(C)cc1C(=O)Sc1ccc(C)cc1,0,0.27891597,11058 -134221,Cc1nc(COc2cccc(Cl)c2)sc1C(=O)/C=C/N(C)C,0,0.36067986,7135 -134225,Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)no1,0,0.37181148,6724 -134232,CCn1nc(C)c(Br)c1C(=O)Sc1ccccc1Cl,0,0.38139623,6410 -134257,CCOC(=O)N1CCC(NC(=O)c2ccccc2C(=O)O)CC1,0,0.0923377,23185 -134278,COc1cccc(Nc2ncc(C#N)c(N)n2)c1,0,0.5051688,3093 -134280,O=C(Nc1ccccc1)Nc1sccc1-c1nc2ccccc2s1,0,0.67450553,933 -134284,CCOC(=O)c1cn2nc(Oc3cccc(F)c3)ccc2n1,0,0.31262684,9208 -134295,Cc1ccc(CNC(=O)c2cccnc2Sc2cccc(Cl)c2)cc1,0,0.34505987,7723 -134299,NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.45064273,4317 -134300,CCC(=O)O/N=C(\N)c1ccc(Oc2cc(C)c(Cl)c(C)c2)c([N+](=O)[O-])c1,0,0.49866325,3222 -134325,CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.43671784,4661 -134334,FC(F)(F)c1ccnc(Sc2n[nH]c(C(F)(F)F)n2)c1,0,0.2491908,12933 -134346,CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccccc1Cl,0,0.3236229,8667 -134348,N#C/C(N)=C(/C#N)N=Cc1cccc(Cl)c1,0,0.45690084,4154 -134350,Cc1cc(C(=O)NNC(=O)c2cccc(C(F)(F)F)c2)no1,0,0.20570432,15938 -134351,O=[N+]([O-])c1ccc(Oc2cccnc2)nc1,0,0.23535128,13881 -134385,N#CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.3200093,8828 -134388,CCOC(=O)C(=CNc1ccc(Oc2cccnc2)nc1)C(=O)OCC,0,0.31196615,9243 -134399,CC1CC(=O)N(c2ccc(Br)cc2)C(=O)C1,0,0.2806197,10968 -134402,CSc1cccc(NC(=O)C(=O)NCc2ccccc2)c1,0,0.22531962,14552 -134409,COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.5600953,2201 -134412,Cc1cc(Oc2ccc(N)cn2)ccc1Cl,0,0.3285848,8430 -134420,Cc1cc(C)cc(N2C(=O)CCN(Cc3ccccc3)C2=O)c1,0,0.38242942,6387 -134422,N#CCCN(Cc1cccs1)C(=O)Nc1ccccc1,0,0.19440651,16767 -134423,N#CCCN(Cc1cccs1)C(=O)Nc1ccc(F)cc1,0,0.16385503,18975 -134436,CN(C)/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O,0,0.44140366,4546 -134438,CCOC(=O)c1cn2nc(Oc3ccc(C#N)cc3)ccc2n1,0,0.3885581,6154 -134461,C=CCn1c(SCC(=O)NNC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1,0,0.27324364,11399 -134480,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(C(F)(F)F)cc1,0,0.37669653,6558 -134499,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.42451644,5006 -134509,Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2noc(C)c12,0,0.54893625,2335 -134531,Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.42441884,5009 -134534,O/N=C/c1ccnc(SCc2ccccc2)n1,0,0.35631123,7289 -134547,NNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.43286407,4762 -134566,O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1N1CCOCC1,0,0.23632619,13822 -134626,CC1=C(C#N)C(c2ccc(O)cc2)C(C#N)=C(C)N1,0,0.6593638,1064 -134654,FC(F)(F)c1cnc(COc2cc(Cl)cc(Cl)c2)c(Cl)c1,0,0.30299374,9710 -134658,Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.38934335,6127 -134661,O=C(NCc1ccccc1Cl)c1ccc2nnsc2c1,0,0.33961284,7940 -134689,CC(=O)N1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1,0,0.10631434,22613 -134699,CSc1nsc(SC)c1C(N)=O,0,0.24115118,13494 -134723,CC1CN(c2ccc([N+](=O)[O-])cn2)CC(C)O1,0,0.24502257,13200 -134780,O=C(c1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.5202812,2828 -134797,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sccc1Cl,0,0.41729844,5232 -134798,Cn1nccc1NC(=O)CSCC(=O)O,0,0.06824059,23858 -134807,O=C1CNC(=S)N1CCc1ccc(Cl)cc1,0,0.25984514,12217 -134843,Fc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,0,0.4259794,4965 -134861,CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.26997483,11572 -134865,CN(NC(=O)c1ccccc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.34291548,7804 -134913,O=C(NCc1csc(-c2cccs2)n1)Nc1cccc(Cl)c1,0,0.32244834,8713 -134917,CN(C)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2098311,15635 -134926,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1,0,0.41848883,5195 -134941,CC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.123239934,21730 -134948,N#C/C(=C\c1ccc(F)cc1F)S(=O)(=O)c1ccccn1,0,0.5172703,2880 -134951,O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(F)cc1F,0,0.40492088,5618 -134953,Cc1ccc(-c2cnco2)cc1,0,0.32496995,8597 -134972,COc1cc(C(F)(F)F)c(C(=O)NCc2cc(Cl)cc(Cl)c2)cn1,0,0.3598353,7171 -134991,CC(C)C(=O)NNC(=O)c1cc2sccc2s1,0,0.17366958,18271 -134994,COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.425222,4981 -135013,Cc1onc(-c2cccc(Cl)c2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1,0,0.62181616,1449 -135015,COc1ccccc1Oc1ccccc1[N+](=O)[O-],0,0.40862346,5512 -135021,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1C,0,0.15001313,19959 -135033,CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1Cl,0,0.57816094,1958 -135038,CNc1nc2c(Cl)cc(Cl)cc2s1,0,0.3499065,7528 -135040,O=C(NCc1ccccc1Cl)c1cnccc1C(F)(F)F,0,0.17119779,18452 -135070,CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl,0,0.6749668,929 -135080,C/C(=N\O)c1cccc(Br)c1,0,0.31085047,9303 -135090,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccccc2)no1,0,0.24801329,13018 -135103,COc1ccccc1CCn1cc(C#N)c(=O)[nH]c1=O,0,0.3608934,7130 -135104,CCCn1c(=O)c2[nH]cnc2n(-c2ccccc2C)c1=O,0,0.31315863,9177 -135116,Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccccc1,0,0.22482762,14587 -135125,O=C(O)/C=C/C(=O)NCCc1ccc(Cl)cc1,0,0.19240597,16929 -135147,O=C(O)c1ccccc1C(=O)NC1CCCCNC1=O,0,0.06898,23841 -135173,CCOC(=O)CNc1ccc(OC(F)(F)F)cc1,0,0.27636623,11220 -135175,COC(=O)c1csc(S(=O)(=O)N2CCCCC2)c1OC,0,0.20196553,16202 -135215,COc1ccc(OCC(O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.33577943,8089 -135231,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCCC1,0,0.24013676,13553 -135236,CCOC(=O)Cc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.1418794,20522 -135237,COCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1,0,0.117624015,22043 -135258,CSc1ccc(NC(=O)/C=C/C(=O)O)cc1,0,0.3173133,8963 -135267,COCc1cc(=O)[nH]c(SC)n1,0,0.1841462,17526 -135279,NC(=S)Nc1ccccc1Br,0,0.36672446,6901 -135285,CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.16045766,19237 -135286,CCC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.11495576,22193 -135318,CCSc1ccc(C(=O)NCC(=O)O)cc1,0,0.0812005,23541 -135326,O=C(O)/C=C/C(=O)Nc1c(F)cccc1F,0,0.34274343,7808 -135335,O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1,0,0.2276677,14398 -135341,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccccc3)s2)no1,0,0.33882907,7967 -135372,CN(Cc1ccccc1)S(=O)(=O)c1cn(C)cn1,0,0.33335653,8216 -135374,CN(n1cnc2ccccc2c1=O)S(C)(=O)=O,0,0.24889657,12953 -135378,COc1cc(/C=C(\NC(C)=O)C(=O)O)cc(OC)c1OC,0,0.17860621,17951 -135380,O=C(O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.19649614,16618 -135384,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CCC(=O)O,0,0.09077782,23237 -135386,O=C(O)c1ccccc1-n1cccc1C(=O)O,0,0.07158196,23801 -135403,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1,0,0.6421988,1235 -135405,Cc1onc(-c2ccccc2)c1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1,0,0.7077502,705 -135445,Cc1ccc(/C(N)=N/OC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1,0,0.33098638,8313 -135450,O=C(O)c1cccc2c1C(=O)c1ccccc1-2,0,0.44453564,4466 -135457,COCCCNC(=S)N/N=C/c1cccc(OC)c1O,0,0.83589023,178 -135468,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.19623101,16634 -135479,CCC(=O)c1ccc(NC(C)=O)cc1O,0,0.3571912,7261 -135484,Cc1cc(C)c(C(=O)Nc2ccccc2)c(CC(C)(C)C(=O)O)c1,0,0.23920594,13618 -135505,Oc1ccccc1/C=N/NC(=S)NC1CC2CCC1C2,0,0.89814883,62 -135508,C#CC(CC)(CC)NC(=O)/C=C/C(=O)O,0,0.30624098,9539 -135519,C/C(=N\O)c1cc(Cl)cc(Cl)c1O,0,0.496084,3278 -135530,O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)c1ccco1,0,0.56017685,2199 -135545,CCOC(=O)c1cc(-c2cccs2)[nH]n1,0,0.18951783,17144 -135570,Cc1cc2nc3c(nc2cc1C)C(O)=C3O,0,0.72156644,605 -135586,O=C(Nc1cccc(Cl)c1)Nc1cccc(C(=O)O)c1,0,0.15474743,19630 -135594,CNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1,0,0.37957832,6473 -135627,O=C(O)/C=C/C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.17726803,18042 -135656,COc1cc(C(=O)CCC(=O)O)c(OC)cc1C,0,0.17877202,17935 -135690,O=[N+]([O-])c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.20187277,16215 -135691,N#Cc1cnc(Nc2ccc(F)cc2)nc1N,0,0.48786044,3446 -135711,O=C(Nc1ccc(F)cc1)Nc1sccc1-c1nc2ccccc2s1,0,0.7276764,575 -135746,Cc1cc(N/N=C/c2ccncc2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4526208,4266 -135763,COc1ccc(Cl)cc1N1C(=O)CC(Sc2ccccc2N)C1=O,0,0.4923856,3358 -135826,COC(C[C@H](O)C[C@@H](O)COCc1ccccc1)OC,0,0.15520476,19594 -135827,COC(C[C@H](O)C[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.15737809,19443 -135850,COC(C/C=C/[C@H](O)COCc1ccccc1)OC,0,0.25121105,12800 -135868,COC(C[C@H]1O[C@H]1[C@H](O)COCc1ccccc1)OC,0,0.222517,14748 -135883,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2c(Cl)cccc2Cl)=NO1,0,0.6681885,977 -135895,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.74398303,486 -135909,Cc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1,0,0.7089949,694 -135942,COCCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.16796398,18687 -135946,COCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.11244984,22317 -135961,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.7638324,404 -135969,CCCC(C)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.49996102,3198 -135973,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(C#N)cc2)=NO1,0,0.72261167,599 -135996,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.37687692,6550 -136020,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.15674444,19485 -136049,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.14014664,20639 -136056,Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])c1,0,0.19251789,16913 -136088,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12,0,0.2665666,11785 -136090,CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.44198748,4530 -136101,COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.4188717,5186 -136106,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc2c(c1)OCO2,0,0.2648584,11895 -136107,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.676399,917 -136141,COc1ccc(C(CC(=O)N2CCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.28094992,10948 -136163,CCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1,0,0.37512043,6615 -136199,Cc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1,0,0.1996066,16386 -136205,COc1ccc(-c2ccc(F)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.31267473,9198 -136224,COc1cc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.40354642,5656 -136235,COc1ccc(-c2ccc(C(C)=O)cc2)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1,0,0.3856205,6272 -136309,COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.4164085,5259 -136315,COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.4313058,4808 -136349,Cc1ccc(SC[C@H](c2ccccc2)N2CCN(C)CCC2=O)cc1,0,0.26614293,11808 -136367,C=C1CCN([C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)C(C)C)S(=O)(=O)c2ccccc21,0,0.35947537,7183 -136369,C=C1CCN([C@H](C(=O)OCc2cccc(C)c2)C(C)C)S(=O)(=O)c2ccccc21,0,0.2392065,13617 -136382,COc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1,0,0.13092607,21218 -136385,C=CCCN(C(C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.26028383,12191 -136388,C=CCCN(C1CCCC1)S(=O)(=O)c1ccccc1Br,0,0.20183586,16220 -136393,CN(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.6822127,882 -136394,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.65433615,1123 -136417,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12,0,0.66568935,1001 -136427,COC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1,0,0.13125353,21195 -136435,CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.3614485,7112 -136447,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccccc1,0,0.13657857,20864 -136456,COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1Br,0,0.20203216,16197 -136460,C=C1CCN([C@@H](C)C(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.270464,11550 -136471,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1,0,0.19704849,16576 -136479,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1,0,0.3517052,7474 -136488,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.1858814,17402 -136527,O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.10694554,22582 -136546,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.32370093,8663 -136548,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1,1,0.20562415,15946 -136549,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N(CC)CC)cc1,0,0.15404773,19684 -136551,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)c1,0,0.21199013,15479 -136578,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1,0,0.2066116,15872 -136630,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0,0.22307973,14711 -136632,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0,0.22307973,14712 -136636,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0.16475052,18903 -136645,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0.20342241,16095 -136667,CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O,0,0.28319517,10818 -136670,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14708471,20168 -136672,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14708471,20169 -136678,CCCCCCOc1ccccc1C(N)=O,0,0.37583733,6588 -136679,CC1CCC(NC(=O)N(CCCl)N=O)CC1,0,0.6755835,924 -136688,CC(=O)[C@]1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5[C@@]4(C)C3CC[C@]21C,0,0.6852485,858 -136706,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0,0.5161596,2898 -136723,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0,0.31310722,9182 -136746,CC(C)CC(CN)CC(=O)O,0,0.18410787,17531 -136755,CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1,0,0.36558664,6951 -136765,O=c1[nH]cnc2nc[nH]c12,0,0.2610973,12137 -136794,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0,0.21811186,15053 -136825,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)C4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.1910826,17025 -136827,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,1,0.48863396,3432 -136836,CC(C)NCC(O)c1ccc2ccccc2c1,0,0.38152984,6408 -136859,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0,0.4607183,4083 -136868,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,0,0.22991684,14257 -136881,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0,0.1489727,20030 -136905,CCCCCCc1ccc(O)cc1O,0,0.34468338,7740 -136924,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c3ncnc1c23,0,0.5822795,1909 -136942,CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.26315182,12007 -136952,NC(=O)NNc1ccccc1,0,0.24464013,13232 -136996,CC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2C3CC[C@H]4C[C@H](OC(C)=O)C([N+]5(C)CCCCC5)CC4(C)C3CCC12C,0,0.27102798,11517 -137000,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0,0.31266612,9199 -137005,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.22310223,14709 -137011,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0,0.22049257,14896 -137012,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,0,0.1894233,17152 -137036,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0,0.3988812,5800 -137038,CC1=NN(c2ccccc2)C(=O)C1,0,0.22261286,14738 -137040,CC1=NN(c2ccccc2)C(=O)C1,0,0.22261286,14739 -137041,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,0,0.5017926,3164 -137047,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.30539134,9587 -137059,CC(O)COc1ccccc1,0,0.23827782,13681 -137072,CC1=CCC(C(C)(C)O)CC1,0,0.33075553,8328 -137092,C[C@H](N)C(=O)N[C@@H](C)P(=O)(O)O,0,0.16398735,18970 -137099,O=NCc1ccc([N+](=O)[O-])o1,0,0.7655808,397 -137115,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,0,0.23398648,13969 -137127,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.30470148,9625 -137163,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.46972486,3883 -137165,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,0,0.69336635,796 -137180,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.09380042,23145 -137191,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.21244252,15437 -137200,CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21,0,0.5087104,3021 -137236,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.23303677,14027 -137251,CC(C)(S)[C@@H](N)C(=O)O,0,0.30411032,9655 -137255,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,0,0.34468117,7741 -137257,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,0,0.34468117,7742 -137266,OCC(O)CO,0,0.31435144,9113 -137271,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0,0.37615144,6577 -137296,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0,0.42963526,4860 -137318,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0,0.6276517,1388 -137328,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0,0.090343066,23260 -137351,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0,0.52335566,2782 -137366,Nc1ccc(N)cc1,0,0.31636688,9008 -137391,OC1C(O)C(O)C(O)C(O)C1O,0,0.24914943,12937 -137407,C=CCCCCCCCCC(=O)O,0,0.30466902,9627 -137409,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0,0.4795786,3658 -137415,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0,0.64903826,1165 -137419,COc1ccc(/C=C/C(=O)O)cc1,0,0.42583254,4968 -137431,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,0,0.32608387,8548 -137449,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.12014532,21914 -137450,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0,0.45389038,4229 -137457,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0,0.17291455,18318 -137477,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0,0.19896662,16433 -137482,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,0,0.5125549,2954 -137488,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0.17471275,18211 -137499,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,0,0.27423716,11353 -137511,O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.23011698,14240 -137520,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.6947701,787 -137524,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0,0.51567763,2903 -137535,CCN(CC)CCOc1ccccc1OC,0,0.36403105,7019 -137540,CC(C)(N)Cc1ccc(Cl)cc1,0,0.3081558,9440 -137564,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.34019843,7917 -137570,O=[n+]1ccn([O-])c2ccccc21,0,0.30183467,9790 -137589,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.2714319,11486 -137592,Nc1ncnc(Nc2ccccc2)n1,0,0.24507573,13195 -137623,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0,0.6552702,1106 -137640,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,0,0.7113019,677 -137647,NC(=O)Oc1ccc(Cc2ccccc2)cc1,0,0.27511895,11289 -137659,CC1CC(O)CC(C)(C)C1,0,0.27884784,11065 -137660,CCOC(=S)SSC(=S)OCC,0,0.39023668,6098 -137677,O=C1CC[C@@H](C(=O)O)N1,0,0.19378263,16820 -137684,CCOc1cc(NC(C)=O)ccc1C(=O)OC,0,0.21583818,15205 -137687,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.3729432,6678 -137697,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0,0.83541346,180 -137698,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.13763565,20790 -137726,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0,0.41050512,5459 -137727,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0,0.41050512,5460 -137742,OCC(O)CS,0,0.31061235,9315 -137747,FC(F)(F)COCC(F)(F)F,0,0.3379046,8002 -137748,O=C(O)c1ccccn1,0,0.11536112,22167 -137768,OCc1ccccn1,0,0.28712955,10592 -137797,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0,0.23267496,14060 -137812,[O-][n+]1cccc(CO)c1,0,0.27444476,11337 -137816,N#CCC(=O)NN,0,0.32146794,8762 -137856,O=c1[nH]c(=O)n(C2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0,0.31327996,9168 -137870,CC(C)NC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.38584444,6263 -137871,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)o1,0,0.12390088,21683 -137884,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1,0,0.21356331,15355 -137906,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.20248356,16167 -137970,COCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.14394471,20389 -137994,CCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2,0,0.40650037,5568 -138023,CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.12550385,21583 -138039,O=S(=O)(c1cc(F)cc(F)c1)N1CCN(c2ncccn2)CC1,0,0.11529682,22172 -138059,COc1ccccc1CNC(=O)Cn1cnc2ccccc2c1=O,0,0.24726413,13067 -138075,C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O,0,0.2957064,10136 -138110,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1,0,0.16503456,18887 -138150,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1Cl,0,0.16746208,18725 -138153,Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1,0,0.14703201,20173 -138163,Cc1ccc(Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1,0,0.25838992,12326 -138233,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.2863582,10629 -138237,CC(C)N(C(=O)NC(=O)NCC1CCCO1)S(C)(=O)=O,0,0.2275197,14412 -138238,CCn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.11608029,22119 -138254,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1,0,0.28363284,10791 -138300,O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)NCC(F)(F)F,0,0.068607435,23852 -138386,Cc1cc(C)n2nc(SCC(=O)N(C(C)C)C(C)C)nc2n1,0,0.11866729,21991 -138408,CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.22727661,14427 -138416,Cc1cccc(C)c1OCCOCCN1CCN(C)CC1,0,0.12975153,21310 -138483,CCCc1nc2ccccc2c(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1CC,0,0.55266935,2293 -138499,CC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2,0,0.19224535,16941 -138530,CCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.1250978,21607 -138574,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.113081105,22286 -138609,NS(=O)(=O)c1ccc(CCNC(=O)c2cncc(Br)c2)cc1,0,0.31263748,9207 -138618,CC1(C)C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.27758202,11139 -138633,O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1,0,0.23491624,13904 -138651,CN=C(Nc1cc(C)nn1CCC#N)c1ccc(F)cc1,0,0.3220846,8730 -138679,COC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1,0,0.2099383,15624 -138690,COC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C,0,0.17521162,18182 -138691,CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.38318208,6354 -138715,COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)c(OC)c1,0,0.39808437,5827 -138748,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CCCCC2)cc1,0,0.1412865,20563 -138751,CC1CCN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC1,0,0.25252604,12726 -138823,CCn1c2ccccc2c2nnc(SCC(=O)N3CC(C)OC(C)C3)nc21,0,0.1754924,18159 -138828,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.1114262,22367 -138832,N#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21,0,0.159532,19305 -138879,c1ccc(-n2ncc3c2ncn2cnnc32)cc1,0,0.2729333,11417 -138910,Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(C)c1,0,0.23955022,13592 -138974,COc1ccc(-c2nnc(SCCOc3cccc(C)c3)n2N)cc1,0,0.244647,13231 -139004,CC(C)CCNC(=O)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.15249641,19815 -139005,COc1ccc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc1,0,0.19442263,16764 -139019,Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.3204529,8812 -139064,Cc1ccc(-n2c(C)cc3c2CCCC3=O)cc1,0,0.42250514,5073 -139084,CCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.37144268,6740 -139091,CCNC(=O)NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.12413643,21662 -139092,CC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.10788217,22532 -139101,CC(C)=CC(=O)OCC(=O)NC(=O)NC(C)(C)C,0,0.24377033,13300 -139110,O=S(=O)(Nc1ccncc1)c1ccccc1,0,0.33143684,8296 -139136,C=CCn1c(C)cc(C(=O)COc2ncnc3sccc23)c1C,0,0.44369417,4488 -139159,Cc1c(OCC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.24459167,13236 -139185,CSC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,0.28032777,10978 -139207,c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1,0,0.58660793,1855 -139224,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.1388973,20713 -139238,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.30658156,9527 -139246,O=C(Nc1ccc(F)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1,0,0.12712528,21480 -139298,COCCNC(=O)NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2,0,0.13085921,21224 -139319,O=C(Cn1c(CO)nc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.35726738,7259 -139324,CC1CN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(C)O1,0,0.14121346,20568 -139354,O=C(COc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.121319726,21845 -139377,CCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1,0,0.3116886,9261 -139415,CC1=C(C(=O)N(C)C)C(c2cccc(Cl)c2)NC(=O)N1,0,0.5107541,2982 -139430,COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.26026118,12192 -139454,CCOc1ncccc1C(=O)OCC(=O)c1ccc[nH]1,0,0.20760079,15799 -139458,CC12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.25002286,12876 -139475,Cc1nc2cc(CO)ccc2n1C,0,0.28149182,10920 -139497,C=CCNC(=O)c1ccncc1,0,0.26890263,11631 -139510,CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C,0,0.23271178,14056 -139511,COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.22354688,14679 -139516,COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.23737419,13755 -139538,CC(C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.4152086,5295 -139561,CCCOc1ccc(NC(N)=O)cc1OCCC,0,0.20008048,16343 -139569,Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1,0,0.12832199,21404 -139571,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)no2)cc1,0,0.2808208,10955 -139601,C/C(N)=C(/C#N)C(=O)CSc1ccc2c(c1)OCCO2,0,0.22870733,14334 -139618,O=C(O)CSc1nc2ccccc2o1,0,0.17773767,18008 -139636,CCOc1ccc2nc(SCc3ccc(C(=O)OC)o3)[nH]c2c1,0,0.3135883,9150 -139670,CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C,0,0.4664846,3961 -139721,Cc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)no1,0,0.2566697,12427 -139732,CCOC(=O)c1cc(-c2cccs2)nn1CCC#N,0,0.28103697,10941 -139733,Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1,0,0.16369617,18989 -139739,CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1,0,0.46293816,4035 -139758,Brc1c(CSc2nc3ccccc3o2)nc2ncccn12,0,0.41832486,5199 -139779,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.71857184,624 -139856,CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.48167926,3605 -139882,Cc1cccc(OCCCC(=O)O)c1,0,0.23078382,14196 -139885,Cc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccccc1,0,0.07580117,23700 -139907,COc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1F,0,0.23905554,13626 -139986,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1,0,0.15358192,19721 -139991,O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.24267212,13373 -140004,COc1ccccc1NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1,0,0.22493911,14575 -140007,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)NCc1ccco1,0,0.17031808,18503 -140060,CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1,0,0.13015106,21284 -140065,COc1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.10537227,22653 -140076,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.15587199,19550 -140108,CCN(C(=O)COC(=O)c1cnc(C)cn1)C1CCCCC1,0,0.16608776,18812 -140109,Cc1csc(NC(=O)c2nc3nccc(C)n3n2)n1,0,0.22206847,14780 -140120,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1,0,0.3976122,5839 -140133,CCSc1nnc2c(Cl)cc(Cl)cn12,0,0.21062908,15580 -140135,Cc1noc(C)c1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.30785653,9450 -140144,COC(=O)C1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1,0,0.09179869,23200 -140195,CC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.076510005,23684 -140204,O=C1CN(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2N1,0,0.19400007,16800 -140218,CC(C(=O)Nc1nccs1)N1C(=O)C2CC=CCC2C1=O,0,0.103651084,22735 -140228,CCN(CCO)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1,0,0.91355693,46 -140249,CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)sc2c1,0,0.25835553,12330 -140251,CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)cc1,0,0.2938755,10247 -140255,O=C(Nc1nc2ccccc2s1)C1CCCO1,0,0.27645966,11213 -140256,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O,0,0.13480887,20970 -140257,COc1ccccc1CNC(=O)CN1C(=O)C(C)N(c2ccc(C)cc2)C1=O,0,0.17305502,18311 -140283,O=c1[nH]cnc2c1oc1ccccc12,0,0.43610895,4684 -140302,COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1,0,0.3204802,8810 -140333,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)c1,0,0.22232465,14767 -140431,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.2067204,15857 -140489,CN=C1SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,0,0.092803635,23173 -140491,Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1,0,0.33322924,8222 -140520,COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1,0,0.2533693,12656 -140526,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(Cl)c1,0,0.21953169,14966 -140530,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.23197691,14107 -140539,COCCNC(=O)COc1ccc(Nc2ccccc2)cc1,0,0.19346273,16841 -140613,O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCCC1,0,0.10653638,22602 -140633,COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.38924378,6132 -140649,CC1CCN(C(=O)COC(=O)c2n[nH]c3ccccc23)CC1,0,0.12606238,21551 -140682,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(CC)c1C,0,0.2603121,12188 -140709,O=C(CSc1nnc(Nc2ccccc2)s1)NCc1ccco1,0,0.20888335,15716 -140808,Cn1c(SCCCC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.17309302,18308 -140844,O=C(O)COc1ccccc1Cc1ccccc1,0,0.14657733,20205 -140857,CCOC(=O)C1CCCN(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)C1,0,0.08232018,23502 -140885,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)Cc2ccccc2)n1,0,0.028248437,24117 -140888,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.1953728,16692 -140905,CCc1cc(/C(Cc2ccc3ccccc3n2)=N\O)c(O)cc1O,0,0.6407812,1252 -140975,CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1,0,0.34100792,7876 -140980,COc1cc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc(OC)c1OC,0,0.3290459,8412 -141022,Cc1ccc(C)c(N=C2NC(=O)CS2)c1,0,0.41021857,5469 -141025,COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C,0,0.22756025,14409 -141093,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1-n1cccc1,0,0.5304871,2664 -141100,COCCNC(=O)Cc1nc2ccccc2[nH]1,0,0.23740624,13748 -141133,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.18885326,17183 -141138,O=C(COC(=O)Cc1cccs1)Nc1ccccc1,0,0.10489235,22672 -141169,COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C#N)cc1)CC2,0,0.2595206,12240 -141181,Fc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,0,0.72600466,584 -141190,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.099242374,22932 -141224,N#CCC(=O)Nc1ccccc1C(=O)O,0,0.10168693,22825 -141226,CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nc2ccccc21,0,0.2259248,14512 -141241,CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.6066239,1608 -141246,O=c1c2c(-c3ccccc3)csc2nc2n1CCC2,0,0.37502965,6618 -141247,CC1CN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC(C)O1,0,0.30890688,9409 -141253,Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12,0,0.4698618,3877 -141262,CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1,0,0.26691383,11765 -141320,CCCNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.21915092,14992 -141322,CC(C)(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,0,0.09566252,23073 -141369,Cc1ccc(NC(=O)CSCc2c(C)noc2C)cc1C,0,0.14529376,20300 -141412,Cc1nc(SCC(=O)Nc2cc(C)on2)c2c3c(sc2n1)CCCC3,0,0.49654746,3267 -141427,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c(C)o1,0,0.3961038,5895 -141460,COC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.092570856,23180 -141471,CCOC(=O)CCCNC(=O)COC(=O)c1cc(C)cc(C)c1,0,0.09557609,23078 -141521,O=C(O)c1ccc(NCc2ccc3c(c2)OCO3)cc1,0,0.14368093,20405 -141537,CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,1,0.8796429,91 -141575,Cc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.43042508,4835 -141578,CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccc(F)cc1,0,0.16979647,18547 -141583,Cc1cc(C)c2nc(SCC#N)cc(C)c2c1,0,0.42327696,5048 -141598,COC(=O)CNC(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1,0,0.12382387,21691 -141631,Cn1nnnc1SCC(=O)NCCc1ccc(Cl)cc1,0,0.10578377,22633 -141648,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,0,0.09584422,23067 -141702,CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1,1,0.16467454,18907 -141748,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.19719604,16563 -141786,O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1,0,0.3329203,8235 -141797,CC1CN(C(=O)CSc2nc3cc(Cl)ccc3o2)CC(C)O1,0,0.14384584,20394 -141805,COc1ccc(Cl)cc1NC(=O)COC(=O)CCNC(C)=O,0,0.0517346,24046 -141816,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)no1,0,0.31686884,8984 -141837,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccccc3)n2)c1C,0,0.21770225,15080 -141862,CCOc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.38860473,6152 -141959,NC(=O)SC/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.24158776,13445 -141972,Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1,0,0.2860878,10648 -141998,COc1cc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)cc(OC)c1,0,0.16363569,18993 -142010,O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.40402913,5643 -142027,CCn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.15794155,19395 -142030,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCc1cccnc1,0,0.09828337,22980 -142054,CCCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.26197827,12081 -142157,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.1725235,18351 -142169,Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C,0,0.16383646,18977 -142170,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1,0,0.36392495,7025 -142182,CC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1,0,0.1326439,21097 -142195,Nc1ccccc1SCc1cn2ccccc2n1,0,0.25169444,12776 -142203,c1ccc(-n2cnnc2SCc2cn3ccccc3n2)cc1,0,0.22118509,14852 -142207,COc1cccc(NC(C)C(=O)N2CC(C)OC(C)C2)c1,0,0.20896114,15711 -142266,CC(C)(C)NC(=O)NC(=O)COc1ccccn1,0,0.14103942,20580 -142286,COC(=O)C1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1,0,0.24854505,12982 -142347,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.24884953,12960 -142348,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC(C)O1,0,0.103862636,22721 -142363,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.45644265,4168 -142396,CCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.30347207,9694 -142408,CC(=O)Cc1nsc(NC(=O)c2ccccc2)n1,0,0.22013618,14927 -142410,COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.31266353,9201 -142423,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1,0,0.19362724,16831 -142448,Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O)cc12,0,0.25335237,12660 -142488,COc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.20375793,16080 -142550,O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1,0,0.59126174,1801 -142553,Cc1nc2sc3c(c2c(=O)o1)CCCC3,0,0.4905868,3398 -142557,Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1,0,0.70689327,708 -142570,O=c1cc(-c2ccccc2)c2ccccc2[nH]1,0,0.4576784,4135 -142590,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Br)cc1,0,0.38334772,6346 -142601,Fc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1,0,0.47596326,3749 -142613,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nccs1,0,0.08427082,23441 -142616,COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC)nc1,0,0.2189713,15002 -142620,CSc1ncccc1C(=O)OCc1ccccc1,0,0.19140579,17005 -142635,COc1cc(C(=O)O)ccc1OCC(=O)N1CCOCC1,0,0.039175197,24103 -142651,C/C(N)=C(/C#N)C(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.2302522,14228 -142687,CN(CC(=O)Nc1nccs1)S(=O)(=O)c1ccc(F)cc1,0,0.29344502,10270 -142715,Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.19700527,16581 -142741,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1-c1ccc(C)cc1,0,0.26287964,12023 -142744,Cc1cnc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cn1,0,0.12238813,21781 -142770,COCCn1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C,0,0.2816696,10900 -142792,CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O,0,0.4479403,4380 -142851,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.12920593,21340 -142890,CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1,0,0.06539035,23895 -142901,Cc1cc(O)cc(O)c1-c1onc(C(F)(F)F)c1-c1cscn1,0,0.6071287,1601 -142943,O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1,0,0.1915691,16995 -142954,COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O,0,0.45235965,4280 -142973,O=C(COC(=O)c1cccs1)NCC1CCCO1,0,0.15249948,19814 -142989,Cc1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc2n1,0,0.14703599,20172 -142999,CCN(CC)C(=O)CSc1nnc2sc3ccccc3n12,0,0.14217849,20504 -143072,CC(NC(=O)c1ccco1)C(=O)OCc1cccc(Cl)c1,0,0.16565278,18840 -143082,N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21,0,0.17564492,18154 -143090,COc1ccc2cc(C3(C)NC(=O)NC3=O)ccc2c1,0,0.28812698,10543 -143105,CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1csc(C)n1,0,0.29703307,10060 -143110,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.22689722,14452 -143128,COc1ccc(C2=C(O)C(C)N(c3ccccc3)C2=N)cc1OC,0,0.69824535,761 -143169,Cc1cccc(-n2nnnc2SC(C)C(=O)NCCC2=CCCCC2)c1,0,0.1686403,18630 -143184,COc1ccc(C2=NOC(C(=O)NCc3ccco3)C2)cc1OC,1,0.50603074,3078 -143241,CCCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0,0.2939898,10241 -143263,COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C,0,0.44333398,4499 -143277,COc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,0,0.40977824,5485 -143302,CC(C)C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.09922555,22935 -143303,COc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)c1,0,0.24107194,13499 -143320,COC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.14080518,20591 -143351,CC(C)NC(=O)c1cc(-c2ccco2)on1,0,0.29146656,10351 -143360,Nc1cccc(-n2nncc2-c2ccccc2)c1,0,0.38773966,6186 -143365,COc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.1982667,16482 -143378,Cc1cc(Nc2cccc(C(F)(F)F)c2)n2nc(C)nc2n1,0,0.3003975,9870 -143395,CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.11715537,22066 -143405,CCCCNC(=O)CCSc1nc2nc(C)cc(C)n2n1,0,0.07907912,23609 -143411,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccco3)no2)c1,0,0.43261677,4769 -143414,Cc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.49375075,3320 -143416,CN(C)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.15349676,19730 -143421,O=C(CCN1C(=O)COc2ccccc21)N1CCC2(CC1)OCCO2,0,0.123348646,21724 -143436,COC(=O)c1ccccc1NC(=O)Nc1cccs1,0,0.18420419,17523 -143443,Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.21591225,15202 -143452,O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.27897587,11050 -143462,COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2[nH]ncc2c1=O,0,0.39833924,5818 -143492,C=CCc1c(C)nc2c(C(=O)O)cnn2c1C,0,0.17557669,18156 -143509,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CC(C)O)c(OC)c1,0,0.24784479,13029 -143524,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.113100134,22285 -143539,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1,0,0.12915193,21343 -143542,CN(C)C(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1,0,0.12560917,21572 -143550,Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.27683377,11192 -143555,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.26361108,11983 -143559,Cc1cc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.22552136,14535 -143561,CC(C)NC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.19139713,17006 -143584,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCC1,0,0.1157153,22141 -143586,CCOc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1OCC,0,0.23337224,13999 -143589,CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC,0,0.21715853,15114 -143597,COc1ccc2sc(NC(=O)c3ccco3)nc2c1,0,0.42669466,4945 -143615,CCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O,0,0.44115815,4552 -143618,Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.14349967,20419 -143631,COc1cc(CO)cc(-c2cc(CO)cc(OC)c2OC)c1OC,0,0.7050153,714 -143644,CN(C)CCSc1nnc2sc3ccccc3n12,0,0.23792386,13713 -143660,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.145436,20287 -143705,O=C(NCc1ccc(Cl)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.10996378,22429 -143709,Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1C,0,0.39520252,5924 -143710,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.24964601,12899 -143742,O=C(Nc1ccccc1)c1cccnc1N1CCOCC1,0,0.24266358,13375 -143775,Cc1ccc(-n2c(=O)cc(N3CC(C)CC(C)C3)[nH]c2=O)cc1,0,0.36483133,6985 -143819,CCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.39986786,5760 -143851,O=C(O)c1c[nH]ccc1=O,0,0.090628475,23248 -143852,CCN(CC)CCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.21458569,15298 -143864,CN(C)CCCNC(=O)c1ccc2[nH]c3ccccc3c2c1,0,0.4417582,4540 -143894,O=c1ccc(Br)c[nH]1,0,0.27953044,11013 -143905,O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O,0,0.71849847,625 -143926,Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1,0,0.2844995,10738 -144029,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)n2)cc1,0,0.53888875,2515 -144060,O=C1C2CCCN2C(c2ccc(Cl)c(Cl)c2)N1c1ccccn1,0,0.39912128,5791 -144065,CCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cn(C)c2ccccc12,0,0.2636008,11985 -144070,CCC(CC)C(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.21827662,15045 -144071,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.2248442,14586 -144085,CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1C,0,0.48705435,3470 -144089,CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1,1,0.50489676,3102 -144102,CCn1c(=O)cc(SCC(=O)N2CCC(C)CC2)c2ccccc21,0,0.12993449,21302 -144110,Cc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C,0,0.13848062,20738 -144134,COc1ccccc1-c1cc(C(=O)Nc2cccnc2)no1,1,0.3409055,7889 -144148,COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1,0,0.5726793,2029 -144205,CC(C)CNC(=O)c1cc(-c2ccco2)on1,0,0.3129737,9186 -144218,Cc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.13972123,20662 -144230,CCc1ccc(OCC(=O)NCCN(C)C)c(Br)c1,0,0.16191709,19132 -144252,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)N1CCC2(CC1)OCCO2,0,0.18650915,17364 -144288,CCOc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)SCC3)cc1,0,0.06391724,23921 -144299,CC(C)c1cc(C(=O)Nc2cc(Cl)ccc2O)no1,0,0.3332669,8220 -144318,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,0,0.25504157,12529 -144319,Cc1ccc(C)c(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.21436965,15312 -144320,O/N=C1\CCCCc2ccccc21,0,0.30598262,9555 -144324,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OC,0,0.13612272,20892 -144339,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.112783834,22302 -144340,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)c(OC)c1,0,0.49490476,3292 -144355,COCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.12857006,21387 -144365,CCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C,0,0.62309915,1434 -144502,CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.2008871,16286 -144503,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1,0,0.24928726,12928 -144533,COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC,0,0.42727956,4930 -144542,CC(CC(=O)O)CC1=NS(=O)(=O)c2ccccc2N1,0,0.24534607,13172 -144570,CCN(CC)c1nc(C#N)nc(N(CC)CC)n1,0,0.16786145,18694 -144576,COc1cc(OC)c(NC(=O)CCc2nc(-c3cccs3)no2)cc1Cl,0,0.40115315,5723 -144586,COc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O,0,0.5927795,1778 -144600,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.0882347,23334 -144606,O=C1c2ccccc2C(Nc2cccc(C(F)(F)F)c2)N1Cc1ccco1,0,0.40549618,5598 -144618,Cc1ccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c(C)c1,0,0.23164068,14135 -144624,CCOc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OCC,0,0.29028842,10413 -144638,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.59000146,1819 -144655,O=C(NC1CCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.12659183,21519 -144669,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCN(Cc2ccccc2)CC1,0,0.15993637,19281 -144683,COC(=O)c1cc(Br)ccc1OC(=O)c1cccnc1,0,0.23275548,14053 -144699,CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.32858804,8429 -144708,CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.26813275,11679 -144716,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)no1,0,0.16827442,18659 -144729,CCOCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.49283844,3345 -144730,CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12,0,0.264839,11897 -144740,COc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1,0,0.24888769,12954 -144752,CCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.10172355,22821 -144755,Cn1cc(CC(=O)Nc2cccc(C#N)c2)c2ccccc21,0,0.26803225,11683 -144780,O=S(=O)(O)CCN1CCOCC1,0,0.31507197,9071 -144791,Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.34117398,7874 -144830,CCc1ccccc1NC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.23646806,13810 -144835,COc1ccc(OC)c(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1,0,0.100434944,22888 -144837,Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)N3CCOCC3)cc21,0,0.1372342,20817 -144842,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.16931444,18583 -144856,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCCC4)cnc32)cc1,0,0.23882663,13642 -144859,CCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.2938114,10251 -144902,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N(C)C)cc1,0,0.26481137,11900 -144920,CCN(CC)c1nc2cc(OC)ccc2cc1C#N,0,0.643193,1220 -144922,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.14402317,20383 -144923,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.14402317,20384 -144926,COc1cccc(NC(=O)c2oc3ccccc3c2NC(C)=O)c1,0,0.35562032,7322 -144971,Cc1ccc(N(C(=O)C2CCCO2)C2C=CS(=O)(=O)C2)cc1Cl,0,0.13223751,21124 -144988,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.24407904,13275 -145007,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1,0,0.24289623,13360 -145012,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.38322207,6352 -145020,O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.20441273,16033 -145022,COc1ccc2[nH]c(C)c(C(=O)CN(C)C)c2c1,0,0.32739815,8484 -145024,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccccc3)cc12,0,0.17855908,17953 -145036,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(OC(C)C)cc2)cc1,0,0.17805034,17986 -145041,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.21270691,15411 -145048,COCC(=O)NCc1nc2ccccc2[nH]1,0,0.3156524,9044 -145095,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC2(CC1)OCCO2,0,0.500113,3193 -145099,Cc1cc(C)c2c(C)[nH]c(=O)cc2c1,0,0.52208763,2805 -145115,COCCNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.17877345,17934 -145122,COc1ccc(NC(C)=O)cc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.16516212,18881 -145129,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21,0,0.41481197,5305 -145133,Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1,0,0.47461438,3776 -145135,Cc1cc(=O)n(CCCO)c(O)c1C#N,0,0.28597903,10654 -145147,O=C1C2CCCN2C(c2cccnc2)N1c1ccc(Cl)c(Cl)c1,0,0.3117893,9258 -145152,Cc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCC2)c2ccco2)cc1,0,0.121551566,21825 -145153,COCc1cc(C)c2c(N)c(C#N)sc2n1,0,0.57272327,2028 -145187,CC1CCCCN1c1nnc(N)s1,0,0.20051265,16310 -145192,CC1CC(C)CN(CCCn2c(=S)[nH]c3ccccc3c2=O)C1,0,0.2219717,14791 -145215,COc1cccc(OC)c1C(=O)N1CCN=C1SCc1cccnc1,0,0.09102219,23228 -145229,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)o1,0,0.73580295,530 -145258,[O-]/[N+](=C/c1ccc(F)cc1)c1ccccc1,0,0.5182755,2860 -145263,COc1ccc(C)cc1NC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.24296327,13354 -145278,O=C(O)CCCNCc1ccccc1F,0,0.2028835,16129 -145284,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(OC)c1,0,0.15642948,19509 -145293,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)o3)cc12,0,0.30703557,9500 -145304,O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Cl)cc1F,0,0.14904301,20026 -145308,COC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1,0,0.35907745,7199 -145312,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc(F)cc2)cc1,0,0.17887326,17929 -145326,Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.31956276,8853 -145350,CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.19431107,16776 -145361,C=CCNc1nc(NC(C)(C)CO)nc(OCC)n1,0,0.33868334,7972 -145367,O=C(Oc1cccc(Br)c1)c1cccnc1,0,0.24712108,13072 -145370,COc1ccccc1-n1nc(C(=O)NCc2ccco2)c2ccccc2c1=O,0,0.27888933,11060 -145399,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccnc1,0,0.3649455,6977 -145400,C=CCOc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.19509797,16708 -145421,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.13307355,21061 -145424,CCN(CC)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.122990884,21745 -145432,Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3cccs3)nc12,0,0.3881439,6171 -145440,CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1,0,0.42506093,4990 -145450,COc1cccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c1,0,0.13657175,20865 -145456,Cc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)C(C)O2,0,0.09086083,23235 -145458,COC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C,0,0.17749397,18021 -145467,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.1077346,22537 -145471,Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1,0,0.4374025,4643 -145478,Cc1ccc(CCNS(=O)(=O)c2cnc[nH]2)cc1,0,0.25731558,12398 -145493,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC,0,0.26946637,11602 -145503,O=S(=O)(Nc1ccccn1)c1ccc(Oc2ccccc2)cc1,0,0.3929124,6002 -145504,Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl,0,0.54773206,2358 -145540,CCC1CCCN1Cn1cnc2c([nH]c3ccccc32)c1=O,0,0.22406042,14643 -145542,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12,0,0.102262914,22807 -145548,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1,0,0.19030179,17085 -145559,CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.37642792,6567 -145571,COCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.25154838,12782 -145573,COc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c(OC)c1,0,0.3286004,8428 -145583,O=C(O)CC(O)C(=O)O,0,0.18537457,17443 -145618,Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1,0,0.32592684,8553 -145619,CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCC(C)C)c1,0,0.2432497,13336 -145645,Nc1nc2ccccc2n1/N=C/c1ccc(Br)cc1,0,0.64866716,1168 -145669,Cc1cccc(CSC2=NCCN2C(=O)C2CC2)c1,0,0.20137776,16243 -145675,O=C(NCc1ccc(F)cc1)C1CCC(=O)N1C1CCCCC1,0,0.11399778,22236 -145678,Cc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1,0,0.29757124,10029 -145729,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1,0,0.4540667,4224 -145753,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1,0,0.22601777,14502 -145774,CCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.12698321,21493 -145788,CCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O,0,0.17537896,18169 -145808,Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1,0,0.22505997,14570 -145820,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)ccc1F,0,0.28055888,10970 -145825,c1cncc(-c2nc3ccccc3o2)c1,0,0.31087562,9300 -145840,CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.22689256,14454 -145871,CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12,0,0.23028153,14224 -145894,CCCN1Cc2cccc(C(N)=O)c2C1=O,0,0.21050364,15589 -145914,CC(C)CC(NC(=O)COc1ccccc1)C(=O)O,0,0.17165779,18412 -145918,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3ccccc3nc12,0,0.28350008,10799 -145923,NC(=O)NC(=O)Nc1ccccc1Cl,0,0.20898347,15709 -145935,CCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1,0,0.13405865,21013 -145944,CCSc1nnc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)s1,0,0.31087813,9299 -145954,COc1ccc(C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.22471993,14597 -145965,CCc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1,0,0.11141751,22369 -145970,C=C(C)Cn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21,0,0.29676673,10071 -145992,CC(=O)NC1(C(F)(F)F)NC(=O)N(CC(C)C)C1=O,0,0.21806087,15059 -146037,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,0,0.27456704,11326 -146046,COc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1,0,0.23156185,14142 -146067,CC12CCC(C(=O)O)(C/C1=N\O)C2(C)C,0,0.33934292,7953 -146074,CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,0,0.13819517,20754 -146113,COc1ccc(Cl)cc1NC(=O)c1oc(C)nc1C,0,0.29986042,9897 -146137,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1,0,0.30290678,9718 -146147,Cn1c(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2n(C)c1=O,0,0.07811648,23639 -146168,COc1ccc(C(=O)OCCN=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.2978528,10013 -146170,CCOc1cc(C(=O)N2CCN=C2SC)cc(OCC)c1OCC,0,0.2633138,11999 -146174,COC(=O)C(NS(C)(=O)=O)(c1c(C)[nH]c2ccccc12)C(F)(F)F,0,0.36890852,6832 -146186,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.080322735,23574 -146204,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCc1ccco1,0,0.2026082,16159 -146215,Cc1ccccc1CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.36659864,6905 -146236,COCCNC(=O)CSc1nc2ccccc2c2nc(C)nn12,0,0.22445123,14623 -146241,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.36513963,6967 -146264,O=c1cc(-c2ccc(Cl)cc2)[nH][nH]1,0,0.25924695,12258 -146271,CCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.1405804,20606 -146295,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC,0,0.13285588,21084 -146297,Cc1ccc(C)c(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,0,0.23665214,13799 -146314,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)cc1,0,0.16528504,18874 -146327,COC(=O)C(F)(Sc1c(C)n(C)n(-c2ccccc2)c1=O)C(F)(F)F,0,0.2111995,15539 -146341,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.17581838,18143 -146349,COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC,0,0.26596555,11825 -146361,CCOCCCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.24762459,13042 -146372,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.075298175,23710 -146384,COc1ccc(OC)c(-n2cnc3cc(C(=O)O)ccc32)c1,0,0.30387965,9666 -146385,COc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1,0,0.11713854,22067 -146410,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.110694654,22400 -146419,O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12OCCCO2,0,0.35335875,7401 -146443,COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O,0,0.38633692,6247 -146452,CN(C)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.20141757,16241 -146466,Cc1cccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)c1,0,0.1728294,18325 -146480,CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21,0,0.11586739,22130 -146485,CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.15013137,19951 -146509,Clc1cccc2sc(N3CCCCC3)nc12,0,0.23831582,13678 -146549,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(C)Cc3ccco3)c(=O)c2c1,0,0.24463202,13234 -146565,CC(=O)C1C(c2ccc(F)c(F)c2)NC(=O)NC1(O)C(F)(F)F,0,0.21757695,15090 -146579,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N(CC)CC)CC2)CC1,0,0.1341332,21009 -146585,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)O,0,0.33889762,7965 -146632,Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12,0,0.8615759,122 -146641,O=c1c2ccccc2n(Cc2cccc(F)c2)c(=O)n1C1CCCC1,0,0.25768417,12376 -146642,COC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.32161185,8756 -146655,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C,0,0.18926693,17160 -146662,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1,0,0.46369419,4017 -146669,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12,0,0.22534896,14550 -146681,Cc1cc(C)cc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)c1,0,0.36046007,7145 -146702,CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1,0,0.5353829,2578 -146703,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N,0,0.43293375,4761 -146705,COc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.22233719,14766 -146732,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)CC2)c1C,0,0.23260884,14067 -146739,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1,0,0.18363243,17561 -146747,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1F,0,0.09723525,23024 -146754,Cc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,0,0.31133807,9275 -146801,CCOC(=O)c1cccnc1SCC(=O)NC(C)CC,0,0.10090949,22860 -146806,CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.10698087,22578 -146816,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1,0,0.10914675,22462 -146875,CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(O)ccc1O2,0,0.3254382,8572 -146877,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccccc3)cc12,0,0.39276606,6009 -146926,NC(=O)CSc1nc(-c2ccccc2Cl)ns1,0,0.10347016,22745 -146929,CCOC(=O)C(C)(C)Sc1ncnc2nc[nH]c12,0,0.3757481,6594 -146942,CCCCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.33720908,8031 -146949,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1,0,0.12713091,21479 -146963,COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.43764812,4633 -146968,CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1,0,0.4339014,4737 -146981,CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.23685212,13789 -147041,Cc1nn(Cc2ccc(C(=O)NC(C)(C)C)o2)c(C)c1Br,0,0.18642499,17371 -147073,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccs2)CC1,0,0.13974695,20661 -147115,COc1ccc(-c2nnc3ccc(SCC(=O)NCC4CCCO4)nn23)cc1,0,0.19758886,16530 -147129,O=C(CN1C(=O)CN=C(c2ccccc2)c2ccccc21)NCc1ccco1,0,0.25793296,12357 -147131,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.10608742,22623 -147135,COc1cc(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc(OC)c1OC,0,0.67388827,939 -147143,Cc1ccc(-n2c(=O)cc(N3CCC(C)CC3)[nH]c2=O)cc1,0,0.33552644,8104 -147179,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3C)c21,0,0.28525096,10696 -147225,CCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1,0,0.3453158,7707 -147226,CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1,0,0.48465866,3532 -147238,COCc1c(C(N)=O)nnn1-c1nonc1N,0,0.14269026,20464 -147245,O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1,0,0.23020087,14230 -147256,O=S(=O)(NCc1cn2ccccc2n1)c1cc(F)ccc1F,0,0.21447851,15306 -147285,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1,0,0.14413959,20373 -147292,O=C(O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O,0,0.1690302,18604 -147306,CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.16245338,19089 -147311,CCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2C1c1ccncc1,0,0.2320607,14102 -147331,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Br)cc4)cnc32)c1,0,0.37265232,6692 -147350,CC(C)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.123788066,21693 -147352,O=C(NCc1ccco1)C1CC(=O)N(CCc2ccccc2)C1,0,0.14184518,20526 -147385,O=C(Nc1ccc(Br)cc1F)c1sccc1-n1cccc1,0,0.3999197,5757 -147403,CCOc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OCC,0,0.18697628,17334 -147429,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1,0,0.32404804,8650 -147440,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.41345206,5357 -147445,O=C(C1CC1)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.15067987,19909 -147450,CCCCOC(=O)c1ccc(NC(=O)c2ocnc2C)cc1,0,0.21444486,15308 -147464,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)CC1,0,0.14203039,20511 -147468,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)o1,0,0.14000094,20645 -147518,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.389175,6134 -147530,CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.34757617,7618 -147531,O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)O)ccc1Br)C2=O,0,0.2034881,16090 -147588,COc1ccccc1C(=O)NCCn1ccc2ccccc21,0,0.24772595,13037 -147591,Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.22090776,14871 -147594,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OC)cc2OC)o1,0,0.14413092,20374 -147620,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1,0,0.33267888,8247 -147639,CCCCN(CCCC)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.098165326,22985 -147640,COc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,0,0.37002784,6786 -147643,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccs3)ccc21,0,0.27912512,11038 -147652,N#CCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1,0,0.14410613,20378 -147661,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1,0,0.22625813,14487 -147664,CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2cccc(OC)c2)CC1,0,0.14955263,19995 -147693,CN(CP(=O)(O)CN(C)S(C)(=O)=O)S(C)(=O)=O,0,0.25111213,12807 -147708,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1,0,0.19251463,16914 -147725,CCOC(=O)CCn1nc(-c2ccc(Cl)cc2)cc1N,0,0.3228145,8698 -147727,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,0,0.14962897,19990 -147735,O=C(O)c1ccccc1C(=O)NCc1ccc(F)cc1,0,0.0870269,23369 -147740,CCCCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.18094833,17779 -147773,O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCCCC1,0,0.17367767,18270 -147777,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12,0,0.36443895,7001 -147782,C=C(C)Cn1c(CCCNC(=O)CCC)nc2ccccc21,0,0.17767051,18011 -147799,CCc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0,0.38467795,6301 -147818,Cc1oc(C)c(C(=O)NCCCC(=O)O)c1C(=O)NCCCC(=O)O,0,0.16677974,18770 -147842,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.20186384,16216 -147852,CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,0,0.28499037,10708 -147855,COc1cccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)c1,0,0.09173342,23203 -147873,COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)c1,0,0.6163493,1495 -147915,CCOc1ccccc1/C=c1\sc2ncnn2c1=O,0,0.40159458,5709 -147936,CCN(CC)C(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.120692894,21879 -147948,CC1(C)N=C(c2ccc(Cl)cc2)C(=O)N1,0,0.28398645,10766 -147954,CN(c1ccc(Cl)cc1)c1cc(=O)n(C)c2ccccc12,0,0.6420931,1238 -147956,O=c1[nH]ncn2cccc12,0,0.18125154,17751 -147965,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccccc3F)ccc2n(C)c1=O,0,0.08251769,23497 -147983,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCOCC3)c(O)n2n1,0,0.49242827,3356 -148009,COc1cccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)c1,0,0.47506884,3760 -148023,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12,0,0.2323519,14081 -148027,CCOc1ccccc1NS(=O)(=O)c1c(C)noc1C,0,0.36861464,6841 -148061,CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1,0,0.20235513,16176 -148070,CC(C)(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.08224561,23507 -148073,O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.34975693,7536 -148074,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1,0,0.2477251,13038 -148082,CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1,0,0.09441793,23122 -148102,CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.12062962,21884 -148187,COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1,0,0.21867558,15019 -148194,CCOC(=O)/C=C1\NC(C)(C)Cc2cc(OC)c(O)cc21,0,0.3394351,7946 -148208,Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2,0,0.21655563,15154 -148212,COc1ccc(CC[n+]2cc(/N=C(\C)[O-])on2)cc1OC,0,0.21138278,15526 -148230,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCOC)c(=O)[nH]c3c2)CC1,0,0.1934881,16837 -148275,COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1,0,0.3719857,6714 -148277,CC(=O)Nc1ccc(NC(=O)Oc2ccccc2)cc1,0,0.19841373,16472 -148286,COc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.18638107,17376 -148288,CCn1ncc(C2=NOC(C(=O)NCc3ccccc3)C2)c1C,1,0.21622328,15175 -148292,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.19231838,16938 -148293,CCOC(=O)N1CCC(Nc2c(Nc3cccc(CC)c3)c(=O)c2=O)CC1,0,0.21195763,15484 -148296,Fc1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCO3)n2)cc1,0,0.31729516,8965 -148298,CCOCCCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.19783473,16514 -148332,COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.13065256,21241 -148336,CCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12,0,0.1828641,17624 -148356,COc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)c1,0,0.30792668,9445 -148371,COc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)cc2)no1,0,0.40238366,5687 -148372,CCC(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.17677465,18086 -148395,CCOc1ccccc1C(=O)N1CCN=C1SC,0,0.28523657,10699 -148412,O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.2918895,10332 -148419,COc1ccc2nc(Nc3nc(C)c(C(C)=O)s3)sc2c1,1,0.7316424,556 -148424,CCC(=O)N1CCN=C1SCc1ccc(Cl)cc1,0,0.12978637,21306 -148438,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.2760452,11239 -148467,CCOc1cc(C2CC(=O)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc(Cl)c1O,0,0.59063274,1810 -148517,Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C,0,0.10004241,22902 -148545,CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.20196079,16203 -148551,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1,0,0.15949903,19308 -148566,C=CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.22937879,14288 -148567,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1,0,0.17228854,18372 -148635,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12,0,0.5503889,2320 -148651,CCCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.24198928,13419 -148657,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.3838243,6325 -148667,CCOc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OCC,0,0.08960522,23291 -148674,CCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1961547,16638 -148680,CCOC(=O)CCc1cccc2c1CCC2=O,0,0.24043342,13538 -148692,CCOc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.2531691,12681 -148698,CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(OC)c(OC)c2)C1,0,0.15759645,19427 -148718,CCOc1c2c(nc3ccc(Cl)cc13)CCC2,0,0.6696612,967 -148749,Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1,0,0.30372307,9678 -148770,COc1ccc(OC)c(C2C=C(c3ccc(C)c(C)c3)Nc3nnnn32)c1,1,0.77546906,352 -148779,O=C1CCCCCC1C1(O)C(=O)Nc2ccc(Br)cc21,0,0.20080416,16292 -148800,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3C)C2=O)cc1OCC,0,0.16145529,19178 -148818,COc1cccc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1OC,0,0.4399831,4575 -148823,CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.25633046,12446 -148835,Cc1cc(=S)[nH]c2ccccc12,0,0.3786212,6501 -148836,CCOc1ccc(-c2nnc3ccc(SC)nn23)cc1,0,0.3750897,6616 -148866,Cc1ccc(C)c(-n2c(N)c(C(N)=O)sc2=S)c1,0,0.50882334,3019 -148880,COc1ccc(OC)c(NC(=O)CCn2cccc2)c1,0,0.12544614,21586 -148892,CCC(C)NC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.22939318,14287 -148897,CCCCn1c(N(CCOC(C)=O)C(C)=O)nc2ccccc21,0,0.23209311,14100 -148910,COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1,0,0.23131426,14158 -148954,CCOC(=O)CCn1nc(-c2ccccc2)cc1N,0,0.29406682,10232 -148955,Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12,0,0.5512433,2311 -148956,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.23879874,13647 -148959,O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.27991366,10995 -148975,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)o1,0,0.38400698,6319 -148978,Fc1cccc2sc(N3CCOCC3)nc12,0,0.27615455,11231 -149010,CCOC(=O)NC(=O)CSc1nc2ccc(OCC)cc2[nH]1,0,0.1631854,19029 -149011,CC(C)c1nc(=S)n(-c2ccccc2)[nH]1,0,0.33859384,7978 -149032,Cc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.2070554,15841 -149033,COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1,0,0.47307715,3810 -149043,Cn1c(C(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc2sccc21,0,0.19030349,17084 -149046,Cc1ccn2cc(CCNC(=O)CC(C)(C)C)nc2c1,0,0.15885371,19352 -149050,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCCCC1,0,0.15941542,19317 -149056,Cc1nn(Cc2ccccc2Cl)c(C)c1N,0,0.30289623,9722 -149067,Cc1cccc(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1C,0,0.25363022,12633 -149068,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1)c1cccc(C)c1,0,0.14956537,19994 -149075,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,0,0.16798581,18684 -149101,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O,0,0.22882213,14326 -149115,COC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1,0,0.31842035,8914 -149130,CN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1,0,0.34377432,7768 -149151,COc1ccc(OC)c(N2C(N)=C(C#N)C(c3ccc(OC)c(O)c3)C3=C2CC(C)(C)CC3=O)c1,0,0.39148477,6055 -149159,CCOC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.07222916,23783 -149175,Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)c(C)c1,0,0.21863644,15022 -149178,CC(NS(=O)(=O)c1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.1367915,20841 -149188,Cc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1,0,0.19374219,16822 -149192,FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1,0,0.342664,7811 -149221,O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21)NCc1ccco1,0,0.5246504,2759 -149222,CC12CC(NC(=O)N1Cc1ccccc1)c1cc(Cl)ccc1O2,0,0.3917318,6047 -149254,CC(=O)c1c(C)nc2ccccn12,0,0.2811996,10936 -149280,COc1cccc(-c2cc(C(=O)NC3CCCC3)no2)c1,0,0.32858348,8431 -149336,CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N,0,0.15642014,19510 -149382,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1,0,0.17393641,18258 -149427,Cc1ccc(S(=O)(=O)NCC(=O)NC2CCCC2)cc1,0,0.23030725,14220 -149430,COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl,0,0.23454219,13929 -149440,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.13025273,21272 -149526,Cc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1,0,0.27533552,11272 -149574,CC1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.23060162,14202 -149588,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.12402291,21670 -149595,O=S(=O)(NCCOCC(F)(F)F)c1ccc2oc3ccccc3c2c1,0,0.23982996,13573 -149612,CCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.08691181,23371 -149619,CCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.20842786,15747 -149673,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccccc2Cl)CC1,0,0.1126903,22307 -149696,CC(C)(CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1,0,0.25560892,12493 -149702,CCCc1cc(=O)[nH]c(SCC)n1,0,0.1403609,20617 -149831,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(CC)cc3)ccc21,0,0.18255243,17646 -149844,CCN(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.333794,8194 -149884,Cn1c(=O)cc(OCC(=O)Nc2ccccn2)c2ccccc21,0,0.32453918,8621 -149927,COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3cc2c1,0,0.53183293,2635 -149954,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.21809806,15055 -149957,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C(=O)OC)c1C,0,0.2122829,15445 -149958,CC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.3260514,8549 -149959,O=C(NCc1ccc(F)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.10748387,22549 -149981,CCCCN(CC)CCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.07969938,23589 -149996,CCOC(=O)N1CCN(C(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.14782685,20114 -150005,Cc1ccc(N)cc1CN1CCCC1=O,0,0.25906786,12277 -150044,COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2)c1N,0,0.30843377,9429 -150057,CC(C)n1ncc(C(N)=O)c1N,0,0.28540286,10685 -150068,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2F)c1C,1,0.4202874,5151 -150085,Cc1cccc(N(C)C(=O)c2coc(=O)c3ccccc23)c1,0,0.50819963,3032 -150089,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c3ccccc23)CC1,0,0.16997941,18528 -150093,CC(=O)Nc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.80344325,253 -150102,COc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)NC5CC4(C)Oc4ccccc45)cc3)CC2)c1,0,0.3920774,6037 -150115,CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1,0,0.2683469,11665 -150134,CCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C,0,0.3450077,7726 -150135,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,0,0.27016184,11567 -150140,CN(c1ccccc1)c1nc2ccsc2c(=O)s1,0,0.47534224,3756 -150171,CCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.068567134,23854 -150174,CCOc1ccc(NC(=O)c2ccccc2CO)cc1,0,0.38318127,6355 -150193,COCCN1Cc2cccc(C(=O)Nc3cccc(C)c3C)c2C1=O,0,0.32625344,8542 -150212,CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,0,0.04173189,24090 -150224,CS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.2817795,10897 -150244,CC1CCCCC1NC(=O)CCn1c(=O)oc2ccccc21,0,0.14608225,20240 -150259,Cc1ccccc1Cn1c2ccccc2c2cn[nH]c(=O)c21,0,0.5735097,2019 -150265,COC(=O)c1cc2oc(C)cc2n1CC(=O)N(C)c1ccccc1,0,0.22940564,14286 -150301,COc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.2137959,15343 -150326,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1,0,0.4639994,4011 -150331,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2ccccc2)CC1,0,0.21969102,14954 -150368,CCOc1cc2[nH]c(=S)n(CCOC)c(=O)c2cc1OCC,0,0.32655075,8524 -150375,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN2CCOCC2)C1,0,0.17692694,18076 -150415,CCc1ccccc1N(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.4541121,4222 -150432,CCn1ncc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1C,0,0.26188383,12094 -150436,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1,0,0.28630537,10635 -150443,CCOC(=O)N1CCC(N(C(=O)Nc2ccc(CC)cc2)C(C)CC)CC1,0,0.163332,19013 -150475,Nc1ccc2c(c1)CCC2=O,0,0.2551589,12518 -150479,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCc1ccccc1,0,0.245575,13159 -150483,CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.22739293,14417 -150491,Cn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(C)c1=O,0,0.13664508,20858 -150499,O/N=C1\CC/C(=N\O)c2nn(-c3ccccc3Cl)nc21,0,0.48266253,3576 -150502,COc1nc(Oc2ccc(C(=O)OCC(N)=O)cc2)nc(N(C)C)n1,0,0.16861005,18637 -150503,COCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.15743764,19441 -150512,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.08678161,23377 -150520,COc1cccc(C2=NOC(C(=O)NCC3CCCO3)C2)c1,0,0.35042277,7511 -150547,CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(CCC)(C1)C2=O,0,0.19293976,16877 -150548,CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1,0,0.38360757,6333 -150557,CCOC(=O)N1CCC(O)(c2cc(C)c(C)cc2C)CC1,0,0.24708079,13075 -150603,CCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SC(C)C2,0,0.08484538,23427 -150610,COC(=O)Cn1nc(-c2ccccc2)c2ccccc21,0,0.32715347,8496 -150651,CCOC(=O)C1CCCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)C1,0,0.07873994,23618 -150665,O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.055233963,24021 -150670,COc1ccc(CNC(=O)c2cc(-c3cccs3)on2)cc1,0,0.2738435,11369 -150681,COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.12149365,21831 -150703,C=CCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.22664763,14466 -150724,CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.20716435,15830 -150736,COc1ccc(-c2nc3n(n2)C(c2cccnc2)C(C(N)=O)=C(C)N3)cc1,0,0.19737053,16551 -150742,Cc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.3518629,7463 -150745,NS(=O)(=O)c1ccc(CCNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.28290537,10837 -150766,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2s1,0,0.098394655,22971 -150775,CC(=O)Nc1nc(C)c(S(N)(=O)=O)s1,0,0.27098486,11522 -150786,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)cc2C)cc1,0,0.18147202,17736 -150807,Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.3095085,9375 -150810,COc1cccc2cc(NC(=O)C3CCCCC3)c(=O)oc12,0,0.30745625,9475 -150814,CCn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21,0,0.29965058,9914 -150834,COC(F)(C(=O)Nc1ccc2c(c1)C(=O)NC2=O)C(F)(F)F,0,0.36175433,7101 -150855,CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.092898,23171 -150894,COc1ccc(-c2cc(N)n(CCC#N)n2)c(OC)c1,0,0.36726922,6890 -150939,CN(C)c1ccc(-c2noc(-c3ccccc3O)n2)cc1,0,0.3061347,9548 -150957,COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21,0,0.16270792,19068 -150964,CCOc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OCC,1,0.4080734,5526 -150972,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)CC1,0,0.2412375,13484 -150983,CCCC(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.22868827,14339 -150986,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCc1ccco1,0,0.1938392,16813 -150987,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.29696146,10062 -150990,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.21197332,15480 -150999,CCOC(=O)CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1,0,0.5794991,1947 -151007,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.1502605,19944 -151026,COCCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C,0,0.2748068,11308 -151030,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.24586117,13148 -151033,Cc1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1,0,0.20647852,15877 -151035,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1cccnc1,0,0.19337538,16850 -151046,CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccccc12)c1cc(OC)ccc1OC,0,0.26515484,11874 -151058,COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.35410747,7375 -151106,O=C(NCc1ccc(F)cc1)c1cc(-c2ccco2)on1,0,0.23696505,13781 -151141,Cc1c(NC(=O)c2cc(C(C)C)on2)c(=O)n(-c2ccccc2)n1C,0,0.22171849,14808 -151143,COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1,0,0.38627154,6249 -151161,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,0,0.2385742,13663 -151167,CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.28864413,10515 -151198,CCOC(=O)CSc1nnc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1C,0,0.25412983,12601 -151200,Cc1ncc(CO)c2cc(C(N)=O)c(=Nc3ccccc3)oc12,0,0.5747278,2002 -151209,C=CCn1c(CCCNC(=O)CCC)nc2ccccc21,0,0.14959873,19992 -151221,CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21,0,0.23878585,13648 -151239,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC,0,0.07201044,23788 -151253,CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C,0,0.30448833,9639 -151282,Cc1cccc(C)c1NC(=O)N1CCN(C2CCCCC2)CC1,0,0.19232045,16937 -151291,C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1,0,0.53692913,2547 -151307,CCCNC(=O)C(CC)NS(=O)(=O)c1ccc(OC)cc1,0,0.20609939,15907 -151325,CCc1c(C(=O)NC2CCCCC2)[nH]c(C)c1C(C)=O,0,0.24515578,13190 -151328,CCOC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12,0,0.29835555,9976 -151332,CC1CCCC(NC(=O)CCn2c(=O)oc3ccccc32)C1C,0,0.1500034,19960 -151338,COc1ccc(-c2cc(C(=O)N3CCCCC3)no2)cc1OC,0,0.25525194,12511 -151356,CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)C1c1ccc(OCC)c(OC)c1,0,0.13424122,21006 -151372,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC,0,0.41525,5291 -151400,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.09402687,23136 -151449,CCc1ccccc1N(CC)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.25937876,12245 -151450,CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1,0,0.15374576,19709 -151463,COc1cc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)cc1OC,0,0.38567176,6269 -151464,COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3)no2)cc1,0,0.39573565,5908 -151467,Cc1nn(C)c(C)c1Sc1ccc(Br)cc1,0,0.37093854,6755 -151480,CCCN(CCC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.25884822,12294 -151483,O=C(Nc1nncs1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.21526596,15249 -151490,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.23018312,14234 -151493,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O,0,0.22529273,14556 -151509,Cc1nc2nc(C)c(CCC(=O)Nc3ccc4c(c3)OCO4)c(C)n2n1,0,0.2163539,15165 -151514,CCCCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.110783406,22395 -151566,COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc(OC)c1,0,0.4284405,4889 -151595,CCC(=O)N1CC(C)C(=O)Nc2ccccc21,0,0.13502596,20958 -151607,CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.16240722,19093 -151636,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1OC,0,0.16633223,18796 -151643,COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC,0,0.6246599,1422 -151648,COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1ccc(C)c(C)c1,0,0.24938716,12916 -151685,Cc1ccc(CN2C(=O)CCC2C(=O)NC(C)C)cc1,0,0.13507383,20955 -151694,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.12074529,21873 -151700,Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1,0,0.50099176,3180 -151701,Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.21484928,15280 -151721,COc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1,0,0.43673626,4660 -151723,O=C(O)c1cccnc1-c1ncccc1C(=O)O,0,0.120442,21893 -151768,CCN(CC)CCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1,0,0.20460743,16017 -151778,Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2F)n1,0,0.31378594,9143 -151787,COc1cccc(Nc2ncc(C(=O)O)c3ccccc23)c1,0,0.38687274,6220 -151792,Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)c1,0,0.34863278,7573 -151793,CCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12,0,0.35477212,7353 -151807,CCOCCCNC(=O)C1CCCN(S(=O)(=O)CC)C1,0,0.21485378,15278 -151816,CCSc1nc2nc(C)cc(C)n2n1,0,0.15583657,19552 -151822,CCn1c(=O)cc(OCC(=O)O)c2ccccc21,0,0.18357235,17568 -151826,N#Cc1ccccc1NCc1ccccc1,0,0.3651861,6964 -151829,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.12472167,21627 -151835,CCOC(=O)CCn1nnc(N)n1,0,0.18583515,17407 -151839,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.18815848,17233 -151851,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)NCC2CCCO2)cc1,0,0.20678966,15853 -151866,Cc1nc(CSc2nnc3scc(-c4ccccc4)n23)cs1,0,0.11678005,22080 -151871,CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)s1,0,0.21895903,15003 -151872,Cc1ccccc1Nc1nn2c(=O)c3ccccc3nc2s1,0,0.39926094,5781 -151899,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12,0,0.48042068,3638 -151914,CCS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.26742494,11730 -151922,CCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.1538583,19702 -151938,COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1,0,0.07837086,23627 -151979,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)cnc21,0,0.19016795,17091 -151980,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccc(F)cc3)o2)cc1,0,0.11003999,22427 -151991,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccccc2OC)C1=O,0,0.26646632,11791 -152020,O=C(CCn1cccc1)NCc1ccccc1,0,0.12990542,21303 -152023,COc1ccc2oc(=O)c(-c3nnc(NCc4ccco4)s3)cc2c1,1,0.63561,1299 -152024,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3cc(C(=O)O)ccc3C)ccc21,0,0.14039232,20615 -152030,CC(=O)n1nc2nc(C)cc(C)c2c1N,0,0.41021007,5471 -152034,COc1ccc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc1OC,0,0.51981056,2840 -152050,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)ccc21,0,0.24458995,13237 -152101,CCOc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,0,0.55208373,2300 -152104,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.13009353,21290 -152105,COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1,0,0.715087,650 -152154,CCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N,0,0.46661082,3956 -152183,COc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)c(OC)c1,0,0.14285636,20453 -152203,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1,0,0.13685979,20836 -152214,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccccc1,0,0.20937267,15672 -152222,COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1,0,0.30412304,9654 -152240,CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,0,0.27086946,11530 -152249,COc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1,0,0.42967418,4857 -152306,CC#CCCCC(=O)Nc1cccc(C(=O)O)c1,0,0.09434056,23127 -152335,CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C,0,0.18820326,17226 -152340,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2)cc1,0,0.403541,5658 -152341,CCCC(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.1132525,22276 -152376,CCCCNC(=O)C1CC(=O)N(CCC(C)C)C1,0,0.1486342,20057 -152382,COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC,0,0.67633396,918 -152383,Cc1ncoc1C(=O)Nc1cccc(Cl)c1C,0,0.45658305,4164 -152388,CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1,0,0.1738996,18260 -152412,CCSCCC(NC1=CC(=O)CC(C)(C)C1)C(=O)O,0,0.093546994,23153 -152490,Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1,0,0.30157918,9806 -152501,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.27289572,11419 -152502,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O,0,0.2120377,15473 -152503,COc1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccccc2)cc1,0,0.37859067,6503 -152529,Cc1cc(C)c(NC(=O)NC(=O)c2ccc(F)cc2)c(C)n1,0,0.24406001,13277 -152541,COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccc5)CC4)cc23)c1,0,0.604353,1641 -152574,CC1CCCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)C1,0,0.17380641,18264 -152588,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.41186786,5423 -152591,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.41186786,5424 -152594,Cc1ncc(CO)c(CN)c1O,0,0.3720452,6712 -152616,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,0,0.15971117,19296 -152622,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,0,0.17828073,17973 -152633,O=c1nc(C(F)(F)F)nc2ccccn12,0,0.2789994,11048 -152661,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)=CC1(C)C,0,0.60437536,1640 -152672,CC(C)OC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.124669,21632 -152702,Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,0,0.37705153,6545 -152708,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1,0,0.34635773,7669 -152720,CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.34093872,7885 -152741,CCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2,0,0.29844588,9972 -152747,CCOC(=O)c1ccc(NC(=O)Nc2cc(C)on2)cc1,0,0.18738322,17287 -152767,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2117857,15495 -152839,COc1ccccc1-c1cn(S(=O)(=O)c2ccc(F)cc2)nc1N,0,0.63115454,1354 -152847,OCc1nc2ccccc2n1CCCOc1ccc(Br)cc1,0,0.4838058,3548 -152849,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1,0,0.41933182,5175 -152858,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1,0,0.20169136,16226 -152921,CCC(C)c1ccccc1NC(=O)c1cccnc1,0,0.27726588,11166 -152934,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1,0,0.15627189,19520 -152943,COc1cccc(NC(=O)CNC(=O)c2ccc(F)cc2)c1,0,0.15426973,19672 -152955,Cc1cc(C)nc(SCc2cccc(C(=O)O)c2)n1,0,0.1369791,20831 -152956,CCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.21523225,15252 -152962,COc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.13709296,20823 -152983,COCCSc1nnc(NC(=O)Cc2cccs2)s1,0,0.15914427,19328 -153007,CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CC,0,0.2801654,10985 -153030,Cc1ccccc1NS(=O)(=O)c1cc(C(N)=O)ccc1C,0,0.38811916,6173 -153051,Nc1nc(SCc2ccccc2)[nH]c(=O)c1-c1ccccc1,0,0.27823296,11101 -153070,O=C(Nc1ccccc1)N1CCCCC1c1cccnc1,0,0.16375206,18985 -153076,COc1cc(C(=O)NCc2ccco2)cc(OC)c1OC,0,0.31723183,8969 -153084,CCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1,0,0.1534392,19732 -153091,CCOC(=O)Cc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O,0,0.29756495,10030 -153105,O=c1[nH]nnc2sc3c(c12)CCCC3,0,0.30953932,9373 -153180,O=C(O)C1C2CCC(C2)C1C(=O)Nc1cc(F)ccc1F,0,0.21776976,15076 -153204,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2o1,0,0.26166886,12109 -153223,CC1=CC(C)C2C(=O)N(CCCN(C)C)C(=O)C2C1,0,0.24854743,12980 -153245,Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1cccnc1,0,0.25767088,12378 -153247,COC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.32481924,8607 -153251,CC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,1,0.38275734,6375 -153266,C/C(Cl)=C/CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.21384902,15339 -153275,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F,0,0.2837131,10785 -153293,COc1cc(C)c(Br)cc1S(=O)(=O)N1CCOCC1,0,0.24679112,13092 -153296,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCO1,0,0.17598867,18130 -153305,O=C(O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.17598921,18129 -153359,O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2,0,0.31643745,9005 -153389,O=c1[nH]cnc2sc3c(c12)CCCC3,0,0.42590502,4967 -153390,CCOC(=O)c1ccc(N2C(=O)CC(N3CC=C(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.30694762,9507 -153394,COc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O,0,0.48473316,3531 -153398,CCOC(=O)c1cc(CC)sc1NC(=O)COC,0,0.17702056,18071 -153402,CN(Cc1ccccc1)Cc1c(F)cccc1F,0,0.4021244,5697 -153409,CCc1sc(C(=O)Nc2ccsc2C(=O)OC)cc1Br,0,0.40087646,5729 -153416,CCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,0,0.26726463,11736 -153434,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(O)cc2)NC(=O)N1,0,0.1679576,18688 -153451,Clc1ccccc1OCCn1cnc2ccccc21,0,0.39230728,6029 -153456,CC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1,0,0.13773745,20786 -153464,CN(C)S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1,0,0.15670009,19487 -153472,COC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20430191,16040 -153520,COc1cccc(N2CC(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2=O)c1,0,0.22970147,14272 -153533,Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C,0,0.25426015,12591 -153534,COc1ccc2[nH]c(O)c(NC(C)=O)c2c1,0,0.43402168,4736 -153540,O=C(c1ccccc1Cl)N1CCc2ccccc2C1,0,0.2995537,9921 -153542,CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O,0,0.18169332,17713 -153557,CCCc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.36323553,7050 -153562,O=C(O)c1ccc(NCc2cccnc2)cc1,0,0.1432056,20441 -153568,Oc1ccccc1C1=NCCNC(C(F)(F)C(F)F)=C1,0,0.36017385,7155 -153574,COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.15321344,19752 -153586,CCC(C)NS(=O)(=O)c1cccs1,0,0.16918331,18596 -153600,Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.29777282,10018 -153615,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.23373011,13983 -153647,CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.19034599,17077 -153648,CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.10249977,22800 -153650,Cc1ccc(Nc2nc(=O)c3cccnc3s2)cc1,1,0.54803896,2354 -153686,COc1ccc(C(=O)NCC(=O)Nc2ccccc2)cc1OC,0,0.15422909,19676 -153708,COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.16431433,18947 -153735,Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1,0,0.4243406,5013 -153765,Nc1nonc1NC(=O)CSc1ncccc1C(=O)O,0,0.07288575,23771 -153784,O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F,0,0.47191924,3835 -153797,Cc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cccnc1,0,0.18224888,17670 -153809,C=CCn1c(SCCC(=O)O)nnc1-c1cccs1,0,0.15265971,19807 -153812,CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.13355656,21037 -153832,COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1,0,0.47203067,3834 -153842,COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14200729,20513 -153870,CCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24254814,13385 -153912,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1,0,0.24107271,13498 -153921,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1,0,0.3509889,7496 -153943,O=C(NCc1ccco1)Nc1ccccc1Cl,0,0.2314728,14149 -153948,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,0,0.12040589,21895 -153962,C=COCCNC(=O)Nc1ccc(Cl)cc1Cl,0,0.36272213,7070 -153969,COc1ccc(-c2cc(C(=O)O)c(C)o2)cc1OC,0,0.22800171,14374 -153981,COc1ccc(C(=O)N2c3ccc(F)cc3CCC2C)cc1OC,0,0.4214065,5114 -153982,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18228303,17665 -153991,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1Cl,0,0.15999302,19273 -154026,Cc1ccc(CN(C)CCc2ccccn2)cc1,0,0.28768697,10560 -154037,CN(c1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.19663674,16601 -154046,CCOc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.34622604,7673 -154081,COc1ccccc1C(=O)N1CCN=C1c1ccccc1,0,0.36145085,7111 -154085,O=C(NCc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,0,0.24989386,12885 -154109,CCCSc1nc(C)cc(=O)[nH]1,0,0.1971106,16572 -154110,Cc1cc(C)c(C(N)=O)c(Nc2cccc(Cl)c2C)n1,0,0.75187963,442 -154134,COc1ccc(CC(=O)N2CCCc3ccccc32)cc1OC,0,0.22604394,14499 -154161,COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1,0,0.26967984,11594 -154176,CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C,0,0.17237794,18363 -154201,COc1cc(CNC2CCCCCC2)cc(OC)c1OC,0,0.38250887,6382 -154207,O=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,0,0.22097279,14862 -154209,CSc1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1,0,0.49724308,3253 -154226,Cc1occc1C(=O)Nc1cccc2ccccc12,0,0.49267814,3350 -154228,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2N)cc1,0,0.17121688,18448 -154279,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.18804422,17242 -154301,COCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.18196246,17694 -154302,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(C)(=O)=O,0,0.34223264,7827 -154316,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.26226947,12064 -154322,CCOC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,0,0.16225621,19105 -154328,O=C(NCc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,0,0.27023005,11565 -154329,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl,0,0.14618443,20230 -154357,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCC1,0,0.23673329,13795 -154377,O=C(NCCCN1CCOCC1)c1ccc(Br)s1,0,0.2678128,11698 -154382,CNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1,0,0.433364,4752 -154388,O=C(NCc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F,0,0.23780628,13723 -154396,CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1,0,0.1497428,19976 -154402,O=C(COc1ccc(Br)cc1CO)Nc1ccc(F)cc1,0,0.16025527,19255 -154415,COc1ccc(-n2nc3ccc(NS(C)(=O)=O)cc3n2)cc1Cl,0,0.60941654,1578 -154435,CCCN1CCC(NC(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.18838102,17213 -154446,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C)C2=O)cc1,0,0.33147424,8295 -154447,O=C(O)c1cccc(S(=O)(=O)NCC2CCCO2)c1,0,0.060911067,23961 -154469,COc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1,0,0.3108572,9302 -154479,O=C(Cc1c(F)cccc1Cl)Nc1ccon1,0,0.20589188,15926 -154485,CCC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12,0,0.1880447,17241 -154533,C/C=C/COc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.26574674,11838 -154593,CCCCOc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.1797063,17861 -154594,CCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.35825083,7229 -154606,N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2,0,0.359022,7203 -154611,Cn1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.24885921,12958 -154631,CCCn1nnc(NC(=O)c2ccc(Br)cc2)n1,0,0.27754503,11141 -154652,O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1,0,0.18448405,17507 -154692,CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.26795053,11689 -154698,C=CCn1c(Cc2ccc(OCC)cc2)nnc1SCC(N)=O,0,0.09559179,23076 -154701,COc1ccc(OCCC(=O)NCc2ccccc2)cc1,0,0.1920679,16954 -154708,COc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.10319512,22762 -154750,CCOc1ccc(NC(=O)c2cnsn2)cc1,0,0.16606869,18816 -154756,CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1,1,0.27102062,11518 -154765,CC(C)(C)Cc1nc(-c2ccccn2)no1,0,0.27128318,11498 -154766,COc1ccc(C(=O)Nn2c(C)ccc2C)cc1OC,0,0.28335053,10808 -154768,Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1,0,0.3087098,9417 -154783,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1,0,0.1625315,19083 -154792,COc1ccc(N(C(C)=O)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.3210305,8784 -154795,Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.10152873,22835 -154813,Cc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.17618234,18120 -154817,CCOC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.10362406,22736 -154829,CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1,0,0.21298487,15392 -154853,CCn1ncc(Cl)c1C(=O)NC(C)c1ccccc1,0,0.842931,160 -154858,Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nccs3)n2C)c1,0,0.21291709,15397 -154879,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.18673299,17348 -154914,COc1ccc(NC(=O)Nc2ccc(C)cc2OC(F)F)cc1OC,0,0.33252898,8257 -154915,CCOC(=O)C(Cc1cc(C(C)=O)ccc1OCC)C(=O)OCC,0,0.07839765,23626 -154920,COc1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1,0,0.16333869,19012 -154939,CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.29418996,10224 -154957,CCOC(=O)c1c(N)c(C#N)c2n1CCCCC2,0,0.20475572,16008 -154965,Cc1c(Br)cc(C(=O)O)c(C)c1C,0,0.1706061,18482 -154986,CCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S,0,0.18482448,17483 -154993,COc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1,0,0.4575372,4141 -155001,CC1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)OCO2,0,0.36462322,6997 -155024,COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,0,0.22911298,14306 -155047,O=C(NCCOCC(F)(F)C(F)F)c1cc(F)c(F)cc1Cl,0,0.8402619,163 -155083,CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21,0,0.12962136,21315 -155102,O=C(CSc1ccc(Cl)cc1)N1CCOCC1,0,0.11724014,22061 -155114,COc1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1,0,0.29460266,10197 -155116,COc1ccccc1Nc1nc(N)nc(CSCCO)n1,0,0.3509276,7498 -155150,CCOc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12,0,0.44088793,4559 -155154,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1C(=O)O,0,0.1557987,19555 -155160,O=C(c1cccc(C(F)(F)F)c1)N1CCCC1,0,0.2076838,15788 -155164,CC(C)N1CC(C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O,0,0.16870561,18625 -155168,O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.1915654,16996 -155202,CCc1ccc(CCC(=O)Nc2nnc(C)s2)o1,0,0.37261584,6693 -155206,O=C(O)c1cc(/C=N\O)ccc1OCc1ccccc1,0,0.2983832,9974 -155207,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14764678,20129 -155213,CCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.2144871,15305 -155222,COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.1953711,16693 -155235,COc1cc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)ncn1,0,0.25456563,12564 -155242,CCOCCCNC(=O)CSc1ccccc1,0,0.14192685,20519 -155276,COc1ccc(OC)c(-c2[nH]nc3c2C(c2ccco2)C(C#N)=C(N)O3)c1,0,0.5711215,2062 -155299,O=C(Nc1cccnc1)c1ccc(COCC(F)(F)F)cc1,0,0.20125084,16257 -155311,CCN1CCN(Cc2c(C)[nH]c3ccc(C(=O)OC)cc3c2=O)CC1,0,0.27500123,11301 -155320,CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1,0,0.23739912,13750 -155335,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccncc1,0,0.23390192,13975 -155336,COc1cccc(OC)c1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.28931183,10473 -155366,CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1,0,0.47648695,3736 -155367,CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N,0,0.33305264,8229 -155372,CN=C1SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C,0,0.2016215,16232 -155415,COc1ccc(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.12957709,21320 -155420,COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1,0,0.11288496,22295 -155426,CCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.27995822,10994 -155455,COc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1,0,0.15351407,19728 -155469,COc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.29731497,10047 -155479,CCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1,0,0.28328535,10813 -155484,CC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.29475564,10186 -155492,Cc1cc(C)c(S(=O)(=O)N(C)Cc2cnn(C)c2)c(C)c1,0,0.37757963,6529 -155503,CCOc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.39649874,5878 -155504,CCO/C=N/c1c(C#N)c2c(c(=S)n1C)COC(C)(C)C2,0,0.48033142,3640 -155514,Cc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1,0,0.28891024,10502 -155518,CCc1nc(C)cn1S(=O)(=O)c1cc(Br)c(C)cc1OC,0,0.56841636,2099 -155519,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C,0,0.1048235,22676 -155524,NC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1,0,0.11635106,22102 -155541,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1,0,0.47279036,3818 -155566,N#Cc1nc(-c2ccccc2Cl)oc1N1CCOCC1,0,0.2797098,11004 -155568,CC1CC(C)CN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)C1,0,0.16207586,19118 -155573,COc1cccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1,0,0.3099656,9353 -155578,COc1ccc(C)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.18152878,17724 -155593,CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)NC(=O)N1,0,0.2284721,14354 -155603,CCSc1nnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1,0,0.2707501,11539 -155606,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1,0,0.303736,9677 -155626,COCCSc1ccccc1C(=O)NCc1ccco1,0,0.12894298,21355 -155627,CCNC(=O)CC1C(=O)N(c2cccc(OC)c2)C(=O)N1CCOC,0,0.073671825,23748 -155628,Cc1ccc(C)c(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)ccc2C)c1,0,0.26022717,12195 -155637,CC1CCCCN1C(=O)Cc1ccc(F)cc1,0,0.17738338,18033 -155660,Cc1ccc(-n2ncc3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)c(C)c1,0,0.26810968,11681 -155686,CC(C)c1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.16195549,19126 -155716,CCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1,0,0.27120844,11505 -155719,CN(C)c1ccc(CNn2cnnc2)cc1,0,0.26257566,12046 -155772,CC1(C)CC(=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C1,0,0.21182096,15494 -155778,COc1ccc(Br)cc1S(=O)(=O)N1CCOCC1,0,0.18524843,17452 -155793,N#Cc1nc(-c2ccccc2)oc1NCCN1CCCCC1,0,0.23639487,13817 -155794,Cc1ccccc1NC1=NCC(C)S1,0,0.2235662,14678 -155798,CCc1ccc(NC2CC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1,0,0.42729762,4929 -155813,COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1,0,0.3250799,8593 -155845,Cc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1,0,0.1667997,18768 -155858,COc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.27702904,11179 -155937,COc1cc(OC)c(C2=NOC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl,0,0.6098276,1575 -155952,COc1ccc(C)cc1NC(=O)C1CCCCC1C(=O)O,0,0.13328359,21048 -155957,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2)CC1,0,0.17943601,17893 -155984,O=C(NCc1ccc2c(c1)OCO2)c1cccs1,0,0.13842048,20742 -156000,COc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.48359984,3554 -156002,CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.71554095,644 -156026,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3[nH]c(=O)[nH]c3c2)n1,0,0.5016742,3167 -156039,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1OC,0,0.21764249,15087 -156043,COc1ccc(Cc2nn3c(-c4ccccc4Br)nnc3s2)cc1,0,0.54869306,2338 -156047,Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)c(C)c1,0,0.12247589,21774 -156054,Cc1cc(Cl)cc(C)c1OCCCCN1CCOCC1,0,0.24177511,13435 -156065,CCNS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.26007617,12205 -156068,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C,0,0.42973804,4854 -156074,Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1,0,0.30453312,9637 -156081,Cc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)o1,0,0.1588038,19356 -156095,N#Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1,0,0.16711476,18752 -156099,CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,0,0.3519964,7457 -156100,CCOC(=O)Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.19750796,16540 -156109,CCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C,0,0.22477385,14593 -156112,Cc1cc(C)cc(OC(=O)N2CCOCC2)c1,0,0.2080904,15764 -156128,O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1,0,0.4628414,4041 -156139,O=C(NCc1cccc(Cl)c1)c1ccco1,0,0.23220763,14092 -156142,O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.14241411,20485 -156143,CCNc1nc(N)nc(Oc2ccc(C(=O)OC)cc2)n1,0,0.3837518,6328 -156148,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nnc(C)s1,0,0.17471026,18212 -156149,CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.17030127,18504 -156172,O=C(CSc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,0,0.13675028,20846 -156174,CCOc1ccccc1C(=O)N(CCC(=O)OC)c1ccccn1,0,0.18561946,17422 -156181,Cc1cccc(OCC(=O)NCCN2CCOCC2)c1,0,0.15312943,19762 -156192,Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1,0,0.5393538,2503 -156203,Cc1nc(SCc2c(F)cccc2Cl)n[nH]1,0,0.19013523,17097 -156207,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0,0.29459503,10199 -156240,CCC(Oc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.17147627,18428 -156243,CC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1,0,0.5298218,2673 -156249,CCCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.4276126,4919 -156272,COc1ccc(CNC(=O)c2cccc(N(C)C)c2)cc1,0,0.237498,13742 -156274,CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.23487543,13906 -156292,Cc1cnc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)s1,0,0.19586632,16665 -156313,Cc1ccc2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2n1,0,0.26281065,12030 -156315,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.24777655,13033 -156324,CCCCc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)s1,0,0.19089133,17041 -156331,CN(c1ccccc1C(=O)NCc1ccccn1)S(C)(=O)=O,0,0.19034246,17078 -156346,Cc1cc(C)n(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)n1,0,0.22594966,14509 -156391,CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.18812904,17235 -156413,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1,0,0.18026358,17818 -156415,CCN(CC)C(=O)C(C)N(C#N)c1nc(SC)nc(N(C)C)n1,0,0.26200956,12077 -156416,CCC(COC(=O)Nc1cccc(C)c1C)NC(=O)OCC(C)C,0,0.20090938,16282 -156435,COc1cccc(CNc2nn[nH]n2)c1OC,0,0.21991394,14938 -156439,Clc1ccc(OCCn2cnc3ccccc32)cc1,0,0.3906512,6081 -156460,CC(C)Oc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.14387314,20393 -156469,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)c1,0,0.13428934,21003 -156470,COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.082725994,23485 -156475,COCCNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.33357,8203 -156486,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)C2c1ccc(C)o1,0,0.60182285,1674 -156491,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)CC1,0,0.11495678,22192 -156502,O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1,0,0.10913097,22464 -156503,CCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N,0,0.10741118,22554 -156505,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.105973855,22626 -156563,CC1=NC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(C)N1,0,0.26605377,11815 -156574,CSc1ccccc1NC(=O)c1cnccn1,0,0.32761416,8473 -156616,Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1,0,0.4628928,4039 -156624,COC(=O)COc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.21187998,15492 -156629,Cn1c(SCc2cccc3ccccc23)nnc1-c1ccco1,0,0.30311832,9708 -156658,Cc1ccc(C)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.28367093,10788 -156659,COc1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1OC,0,0.3537891,7386 -156676,CCCNC(=O)CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCC,0,0.16278528,19060 -156693,Fc1ccc(NC2=NCCS2)cc1Cl,0,0.27861127,11076 -156721,c1ccc(SCc2nc(-c3cccnc3)no2)cc1,0,0.18443444,17511 -156728,COc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1C,0,0.17413157,18249 -156735,CCOCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.15900281,19339 -156752,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.23365769,13986 -156758,O=C1CC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1,0,0.3321379,8276 -156785,Cc1ccc(C(C)C)c(Oc2nnnn2-c2ccccc2)c1,0,0.4864611,3485 -156791,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.13474023,20974 -156835,CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.24197848,13420 -156841,CC(NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCO1,0,0.26543254,11863 -156854,O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc2ccccc12,0,0.24987417,12886 -156860,COCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,0,0.36623102,6921 -156862,O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCO)Cc1ccccc1,0,0.12876397,21372 -156872,Cc1cc(F)c(F)c(C(=O)NC2CC2)c1Cl,0,0.24071752,13523 -156877,CCOC(=O)c1cnc2nc(NCc3ccc(OC)c(OC)c3)[nH]n2c1=O,0,0.3301187,8361 -156884,O=C(Nc1ccc(O)cc1C(=O)O)c1cccc(Br)c1,0,0.21230143,15443 -156894,N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1,1,0.696518,778 -156905,CC1=C(C(N)=O)C(c2ccc(C)o2)C(C(N)=O)=C(C)N1,0,0.48644742,3488 -156937,N#Cc1ccsc1NC(=O)CSc1ncn[nH]1,0,0.18542509,17441 -156946,COCCNC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.16140707,19184 -156952,CCCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.22682865,14457 -156966,CC(C(=O)O)N1C(=O)c2cccc3cccc1c23,0,0.18113251,17763 -156983,Cc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.21389745,15335 -157005,O=C(CC(Nc1ccc(F)cc1)C(=O)O)c1ccccc1,0,0.25451007,12569 -157006,CC(C)n1c(NCc2cccs2)nc2ccccc21,0,0.25854298,12316 -157042,COc1ccccc1NC(=O)Cc1cccs1,0,0.22072785,14882 -157053,CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1=O,0,0.10545834,22651 -157072,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.4886631,3430 -157079,CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC,0,0.29878592,9950 -157156,CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1,0,0.5368123,2553 -157161,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccco2)cc1,0,0.14175744,20533 -157164,CC(C)=CCC12CN3CCN(CC(C3)C1=O)C2,0,0.22786497,14383 -157184,CC1(C)Cc2nc3sc4c(=O)[nH]cnc4c3cc2CS1,0,0.5415821,2460 -157188,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.31266442,9200 -157240,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.12705444,21485 -157242,CC1(C)CN=C(NCc2ccccc2Cl)S1,0,0.23453487,13930 -157252,Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1,0,0.5113314,2968 -157267,COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.17999493,17839 -157269,CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.29632738,10095 -157286,O=C(c1cc2ccccc2oc1=O)N1CCCC1,0,0.17708619,18063 -157294,O=S(=O)(N1CCOCC1)N1CCN(c2ccccc2F)CC1,0,0.20729414,15818 -157313,Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1,0,0.48554277,3505 -157319,COc1cc2c(OC)cccc2cc1C(=O)O,0,0.19561797,16683 -157385,COC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1Cl,0,0.23848309,13668 -157390,N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc12,0,0.63155174,1347 -157400,CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.16449101,18924 -157405,CC(C)Cc1ccc(C(C)C(=O)N2CCOCC2)cc1,0,0.21644336,15160 -157408,COc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1,0,0.124407105,21653 -157421,O=C(c1cccs1)N1CCCc2ccccc21,0,0.2712841,11497 -157428,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1NC(=O)C(C)C,0,0.2023051,16179 -157429,CCC1(CC)Cc2ccccc2C(N)=C1C#N,0,0.38487214,6293 -157452,CCCCc1c(C(=O)O)cc(OC)cc1C(=O)O,0,0.1801503,17825 -157456,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.1903149,17081 -157476,N#Cc1ccc2ccn(CC(=O)N3CCCc4ccccc43)c2c1,0,0.1969719,16583 -157483,Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.4075051,5542 -157496,COc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.26167774,12107 -157515,Cc1nc(-c2ccccc2O)n(S(=O)(=O)N(C)C)n1,0,0.36535978,6958 -157516,COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.13344564,21042 -157535,CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.30761695,9468 -157542,CS(=O)(=O)N(CCc1ccccc1)CC(N)=O,0,0.18062223,17800 -157557,O=C(NCCCO)c1nc2ccccc2s1,0,0.27806574,11110 -157593,CN(c1ccccc1C(=O)NCC1CCCO1)S(C)(=O)=O,0,0.21157716,15511 -157610,O=C1CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCc1ccccc1,0,0.19842085,16471 -157612,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1,0,0.42189202,5096 -157615,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,0,0.23485807,13907 -157624,Cc1ccccc1C(=O)Nc1cccc(N)c1,0,0.2859514,10658 -157675,COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.6255189,1415 -157679,CC(Nc1cc(=O)n(C)c(=O)n1C)c1ccccc1,0,0.12779766,21439 -157703,CCS(=O)(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.20005506,16345 -157704,COc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1OC,0,0.30130547,9822 -157706,CC(c1ccccc1)C1CC(=O)N(Cc2ccco2)C1=O,0,0.22908673,14311 -157715,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.21809103,15057 -157717,Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.23502918,13895 -157719,COc1ccc(CCCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1C,0,0.20280734,16138 -157722,Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C,0,0.2637648,11971 -157749,CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1O,0,0.26283616,12027 -157762,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl,0,0.122306764,21789 -157774,CSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O,0,0.3136338,9149 -157778,COc1ccc(OC)c(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.11256156,22312 -157788,Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.36485827,6982 -157795,CC(=O)Nc1nc(-c2cccs2)cs1,0,0.28899148,10494 -157802,CC12C(=O)N(n3cnnc3)C(=O)C1C1C=CC2C1,0,0.14659546,20204 -157803,CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.5050039,3099 -157807,CCCOc1cccc(OCCSc2nc(C)cc(=O)[nH]2)c1,0,0.2344716,13933 -157822,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1,0,0.33309567,8228 -157828,Cc1ccsc1C=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.45465213,4209 -157835,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)o2)c1,0,0.18692136,17337 -157837,C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1O,0,0.2916378,10347 -157911,CCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.15153188,19870 -157945,O=C(O)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.20968626,15644 -157966,CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.41522503,5293 -157986,Cc1c(N=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(=O)n(-c2ccccc2)n1C,0,0.31426585,9121 -157993,COc1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.31349587,9154 -158014,CCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.35855505,7222 -158037,CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.29039732,10406 -158056,CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C,0,0.49310654,3334 -158060,COc1ccc(C)cc1S(=O)(=O)N(C)CC(N)=O,0,0.12748863,21454 -158067,CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N,0,0.68104136,890 -158104,CCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.3035905,9685 -158156,COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,0,0.192684,16896 -158168,COC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.17900577,17918 -158190,Cc1cccc(NC(=O)COc2ccccc2C)n1,0,0.26408836,11950 -158243,CCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.2783429,11091 -158255,CCC1=NC(c2ccc(OC)cc2OC)N(O)C1(C)C,0,0.22017053,14921 -158288,O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2,0,0.23704325,13775 -158308,C=CCNC(=O)C12CC3CC(C1)CC(C(=O)NCC=C)(C3)C2,0,0.29007766,10425 -158322,Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.18729429,17303 -158327,COc1ccc(N(CC(=O)Nc2ccccc2SC)S(C)(=O)=O)cc1OC,0,0.28897572,10495 -158332,COc1ccccc1CNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.18449387,17506 -158347,C=CCn1c(C(C)NC(=O)CC)nc2ccccc21,0,0.28607562,10649 -158363,COC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.30375835,9675 -158367,Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12,0,0.8597358,127 -158375,CCOCC(=O)Nc1cccc(OC)c1,0,0.21013324,15613 -158394,Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccccc2F)n(C)c1=O,0,0.2092019,15692 -158414,CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1,0,0.28540525,10683 -158421,Cc1c(Nc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.34182772,7848 -158451,Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)oc1C,0,0.164846,18894 -158482,CC1(C)NC(=O)N(CCOc2cccc(Cl)c2Cl)C1=O,0,0.39651382,5876 -158502,Cc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1,0,0.119799964,21934 -158513,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(OC)c2ccccc2)cc1,0,0.21144816,15520 -158551,CC(=O)c1cccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.10922019,22457 -158552,CC(=O)Oc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1,0,0.070166044,23821 -158576,CC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.32108557,8781 -158585,O=C(CCC1CCCC1)Nc1ccc(Br)cn1,0,0.37964195,6470 -158588,O=C(O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.23414202,13958 -158616,COc1cc(C)c(C)cc1S(=O)(=O)N1CCCCC1c1cccnc1,0,0.42003223,5157 -158623,COCCn1cnc2cc(C)c(C)cc21,0,0.31131807,9278 -158642,CCOC(=O)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)o1,0,0.2623386,12061 -158643,C=CCNC(=O)CCCCC(=O)NCC=C,0,0.22564746,14526 -158651,C=CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)OC)cc1Cl,0,0.3443975,7749 -158671,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,0,0.3719613,6716 -158714,COC(=O)N1CC(c2ccccc2)CC1=O,0,0.21805216,15060 -158742,CCOC(=O)C1CCCN(C(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.18586221,17404 -158745,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.16091102,19213 -158767,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.19511303,16707 -158779,CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.41085503,5447 -158781,COCc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.34477314,7735 -158794,COc1ccccc1NC(=O)CNC(=O)c1ccccc1,0,0.16274741,19063 -158799,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2,0,0.50718397,3057 -158806,COc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1,0,0.28262192,10852 -158850,CC(Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1,0,0.19370614,16825 -158855,CC1Cc2ccccc2N1C(=O)c1cccnc1,0,0.25291353,12698 -158857,CCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O,0,0.19200838,16962 -158862,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.14187035,20523 -158866,CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1=O,0,0.12354409,21709 -158867,CCS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.17812833,17984 -158893,CCN(CC)C(=O)c1ccc(C)c(Br)c1,0,0.23284097,14042 -158904,O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccc(C(=O)O)cc1,0,0.0723403,23781 -158914,Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1,0,0.30505165,9604 -158915,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.34805626,7597 -158939,O=C(O)c1cc2c(ccc3ccccc32)[nH]1,0,0.27445936,11336 -158945,COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.1794511,17892 -159005,Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O,0,0.5384393,2523 -159040,C=CCNc1nc(-c2sc(NC(=O)CC)nc2C)cs1,0,0.3499807,7527 -159046,CCC(C(=O)Nc1nc(C)cs1)c1ccccc1,0,0.17329067,18297 -159054,Cn1nnnc1SCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,1,0.2711292,11510 -159076,COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1,0,0.2896788,10447 -159085,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccs1,0,0.20866399,15727 -159094,CC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.24131869,13476 -159121,CCCCc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.29982612,9901 -159124,Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1,0,0.4078163,5535 -159125,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1O,0,0.2452435,13181 -159139,CCCc1cc(=O)n2[nH]c(Cc3ccccc3)nc2n1,0,0.34702927,7639 -159145,CCCCc1c(O)n2c(nc3ccccc32)[nH]c1=O,0,0.51809275,2866 -159147,COc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.62253815,1438 -159173,CCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.38298115,6364 -159178,COc1cc(OC)cc(C(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.20846756,15746 -159186,CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(C)(=O)=O,0,0.10717372,22566 -159192,COc1ccccc1-c1nnc(SCC(=O)OC(C)C)o1,0,0.1646768,18906 -159224,CCCCOc1ccc(C(=O)Nc2ccncc2)cc1,0,0.37651047,6564 -159227,CC(C)(C)SCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.21487413,15276 -159230,CCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2)c1=O,0,0.18536834,17445 -159266,Cc1c(C(=O)NC(C)CN2CCCCC2)oc2ccccc12,0,0.22402038,14648 -159276,CCOC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.31099522,9295 -159280,CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.17137733,18437 -159298,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCOCC1,0,0.05063891,24053 -159303,Cc1ccc(C)c(C(=O)NCCN(C)C)c1,0,0.25336072,12659 -159344,CCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1,0,0.22763667,14401 -159355,CCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC,0,0.25127298,12797 -159362,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.32276946,8703 -159372,Cc1cc(C)c(S(N)(=O)=O)c(C)c1-n1cnnn1,0,0.25469363,12547 -159374,COc1ccc(Cl)cc1S(=O)(=O)NCc1cccs1,0,0.24638127,13118 -159377,CCC(CC)C(=O)Nc1cc(NC(=O)C(CC)CC)cc(C(=O)O)c1,0,0.102204025,22809 -159387,CNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.23562674,13864 -159408,CCc1ncc(C(O)c2cccc(OC)c2OC)n1C,0,0.4415084,4543 -159422,O=C(O)CCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.17414635,18248 -159442,COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccccc1Cl,0,0.25512972,12522 -159448,Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1F,0,0.24810416,13008 -159461,CN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(C)(=O)=O,0,0.18935429,17154 -159468,CCc1cc2c(SCC(=O)O)ncnc2s1,0,0.18202537,17691 -159478,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.18093513,17781 -159484,Brc1cccc(-c2nnco2)c1,0,0.18998042,17107 -159489,O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.17475042,18209 -159501,O=C(Cc1cccs1)NCc1ccc2c(c1)OCO2,0,0.13469888,20978 -159512,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)o1,0,0.5011293,3177 -159519,COc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1,0,0.26024267,12194 -159551,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,0,0.17248625,18353 -159554,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.13452311,20987 -159581,CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2550081,12532 -159585,Nc1cccc(NC(=O)c2cccs2)c1,0,0.2505001,12843 -159589,O=C(CSc1nc2ccccc2o1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23413815,13959 -159593,O=C(CN1CCCCC1)Nc1cccc(Cl)c1Cl,0,0.18561031,17425 -159600,COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.09062667,23249 -159650,Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(F)cc1,0,0.21460001,15295 -159654,CCOC(=O)Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.46913034,3900 -159658,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccncc2)cc1,0,0.22244763,14757 -159665,CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.29176512,10341 -159698,COc1ccccc1N1CCN(C(=O)CSc2nc3ncnc(N)c3[nH]2)CC1,0,0.20308284,16117 -159701,O=C(Oc1cccc2cccnc12)N1CCCC1,0,0.40380752,5647 -159703,C=C(C)CC1Nc2ccccc2NC1CC(=C)C,0,0.31468263,9088 -159717,Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1,0,0.20155284,16236 -159731,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)C2=C1CCCC2=O,0,0.44231713,4521 -159743,Cc1cccc(OCc2nnc(N)s2)c1,0,0.32927835,8398 -159751,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.13324009,21051 -159762,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccccc1,0,0.1364093,20873 -159781,COc1cccc(OC)c1C(=O)N1CC(C)OC(C)C1,0,0.17639272,18109 -159884,CCOC(=O)C1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1,0,0.14581248,20266 -159885,O=C(Nc1ccccc1)c1cccnc1Nc1ccccc1,0,0.34917045,7557 -159892,CCOc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2428917,13361 -159940,CCOc1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.35183623,7465 -159941,COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1,0,0.5283405,2698 -159957,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2cc(C)ccc2C)c1C,0,0.39329854,5987 -159959,CSc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.17512211,18185 -159967,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccco1,0,0.24408098,13273 -159968,c1coc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)c1,0,0.34367546,7772 -160003,c1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3,0,0.43859375,4605 -160013,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O,0,0.52850735,2697 -160035,CCN(CC)c1nc2n(c(=O)n1)CCO2,0,0.19307579,16866 -160037,COc1ccc(OC)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.41052553,5458 -160051,COc1ccc(-c2cc(O)cc(O)c2)cc1,0,0.5199132,2838 -160080,CCOC(=O)CS(=O)(=O)c1ccc2ccccc2c1,0,0.45173383,4293 -160087,COCCSc1ccccc1C(=O)Nc1ccncc1,0,0.21051246,15587 -160088,COc1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O,0,0.2584338,12323 -160095,O=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1,0,0.15387933,19697 -160126,COc1ccc(NC(=O)C=C(C)C)cc1Cl,0,0.352462,7435 -160130,CCN(CC)CCNc1nc2ccccc2n1C,0,0.37305441,6675 -160153,O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.13376673,21027 -160159,O=C(O)C1CCCCC1C(=O)Nc1nc(-c2cccs2)cs1,0,0.21930896,14982 -160174,COc1ccccc1OCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N,0,0.3702769,6778 -160183,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.29770127,10023 -160205,CN(C)c1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.21359335,15354 -160217,COc1cccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c1,0,0.23946029,13598 -160218,Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1,0,0.32993284,8369 -160240,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)O)c1,0,0.1066783,22595 -160242,COCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,0,0.31608582,9021 -160255,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.14569657,20274 -160263,Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O,0,0.3098405,9361 -160284,Cc1nc2ccccc2c2c1C(=O)N(C(C)C)C2=O,0,0.17797934,17991 -160302,CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccccc1,0,0.21343392,15362 -160312,CCOCCCNC(=O)c1ccccc1SCC,0,0.16493891,18891 -160322,O=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1,0,0.13631456,20882 -160331,COc1cccc(OCCNC(=O)c2cccc(OC)c2)c1,0,0.2929007,10291 -160345,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1,0,0.17708053,18066 -160350,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.19591585,16661 -160355,CCSc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.33598822,8085 -160362,COc1ccccc1Nc1nc(N)nc(CSc2ncccn2)n1,0,0.35428295,7368 -160370,Clc1ccc(Nc2nc(-c3cccs3)cs2)nc1,0,0.5605715,2186 -160379,CCOC(=O)COc1cc2c3c(c(=O)oc2cc1C)CCCC3,0,0.41634288,5261 -160385,Cc1c(Br)cc(C(=O)OC2CCN(C)CC2)c(C)c1C,0,0.41347724,5356 -160390,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.27479613,11311 -160394,COc1ccccc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.19030404,17083 -160395,OCCN(Cc1ccccc1)CC1CCCCC1,0,0.33564544,8098 -160425,O=C(Nc1cccc2cccnc12)c1ccc(Br)o1,0,0.3141896,9124 -160436,CC(=O)Nc1cc2c(cc1C(=O)C(C)C)OCCO2,0,0.21223953,15450 -160451,CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O,0,0.52799165,2704 -160454,CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.18801123,17245 -160520,Cc1ccccc1NC(=O)c1ccccc1O,0,0.56785136,2110 -160523,COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc1,0,0.26686722,11767 -160526,CCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1,0,0.18585329,17405 -160534,CN(C)CCNC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.29735243,10045 -160535,COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.38610214,6255 -160562,Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1,0,0.13670011,20851 -160575,CS(=O)(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1,0,0.20129526,16249 -160595,O=C(c1cc(-c2ccccc2)on1)N1CCCC1,0,0.18995605,17109 -160597,CSc1ccccc1C(=O)NCCSC(C)(C)C,0,0.24411075,13271 -160612,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nccs1,0,0.13556819,20927 -160629,CCOc1cccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc12,0,0.4158615,5275 -160649,CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16044952,19239 -160654,Cc1cccc(N2C(=O)CC(N(C(=O)c3ccco3)c3cccc(C)c3)C2=O)c1,0,0.18286146,17625 -160665,Cc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.15778656,19410 -160685,O=c1ccn(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.35173586,7472 -160692,CCn1cc(Br)c(C(=O)NC(C)c2ccccc2)n1,0,0.23890609,13633 -160705,COC(=O)Nc1nn(Cc2ccccc2F)cc1Br,0,0.26156944,12113 -160729,COc1ccc(OC)c(NC(=O)Cc2coc3ccc(C)cc23)c1,0,0.4855994,3503 -160747,CCOc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1,0,0.06233594,23940 -160750,Cc1ccc(NC2=CC(=O)CCC2)cc1C,0,0.4300887,4843 -160770,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(C)C,0,0.17036907,18499 -160775,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.06789849,23861 -160782,CSc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1SC,0,0.28402826,10764 -160797,Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)n1C,0,0.23026721,14225 -160809,CN(C)S(=O)(=O)Nc1ccc(Br)cc1F,0,0.24660552,13104 -160825,CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17040394,18498 -160830,Cc1cc(NC(=O)CCC2CCCC2)no1,0,0.19964784,16381 -160834,O=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O,0,0.12479051,21623 -160845,COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1N,0,0.16057244,19229 -160852,CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1,0,0.251671,12777 -160876,CCOC(=O)C1C(=O)CC(=O)CC1CC(C)SCC,0,0.1747953,18205 -160883,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.25809112,12344 -160891,CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1,0,0.16233774,19099 -160935,CS(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1,0,0.1261468,21547 -160949,Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.25063497,12833 -160950,Cc1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1,0,0.43239248,4778 -160965,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1cccs1,0,0.36473656,6995 -160978,CC(CNS(=O)(=O)c1cc(Cl)ccc1Cl)CN(C)C,0,0.23725055,13760 -161029,Cc1cccc(OCC(=O)Nc2cccc(O)c2)c1,0,0.28398046,10767 -161034,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.19861178,16456 -161045,COc1ccccc1Oc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.262577,12044 -161070,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O,0,0.4155981,5283 -161076,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cccc(C)c3nc21,0,0.7476569,464 -161111,Cc1c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cccc1C(=O)O,0,0.12328646,21728 -161118,O=C(Nc1ccccc1Cl)c1cnccn1,0,0.30196658,9786 -161127,CCCCC(=O)Nc1ncc(Br)s1,0,0.30471027,9624 -161136,CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1,0,0.28850195,10523 -161139,O=C(CN1CCOCC1)Nc1cccc(Br)c1,0,0.13171169,21166 -161140,Cc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.19761842,16525 -161182,CCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.16295086,19042 -161194,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1,0,0.1642459,18953 -161205,CC(C)(C)NC(=O)Nc1ccccc1C(N)=O,0,0.1654483,18859 -161209,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.14402403,20382 -161218,CC1Cc2ccccc2N1S(=O)(=O)c1cccs1,0,0.28245366,10864 -161219,COc1cc(CNCCO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.2510613,12810 -161238,CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1,0,0.27705708,11176 -161287,COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,1,0.20294574,16127 -161295,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.20183682,16219 -161297,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1,0,0.23115239,14171 -161301,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.23723558,13761 -161347,Nc1nncn1C(=O)c1ccccc1Cl,0,0.22689371,14453 -161356,Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)c1,0,0.22161713,14819 -161366,CC(=O)Nc1cccc(NS(C)(=O)=O)c1,0,0.2217186,14807 -161383,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1SC)S(C)(=O)=O,0,0.31331798,9166 -161410,Cc1cc(C(=O)NCc2ccccc2F)cs1,0,0.18124995,17752 -161413,COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1,0,0.21988247,14939 -161416,CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(Cl)c1,0,0.23818617,13691 -161418,CCc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.49299183,3337 -161419,CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3,0,0.37202036,6713 -161426,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1,0,0.15340614,19734 -161434,CCN1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)CC1,0,0.07664399,23681 -161439,CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.10526749,22657 -161444,CN(c1cccc(NC(=O)Cc2ccccc2)c1)S(C)(=O)=O,0,0.15769608,19418 -161501,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(F)c1,0,0.19619015,16636 -161502,COC(=O)c1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.18321718,17594 -161553,CCN1C(=O)CC(Sc2ccccc2N)C1=O,0,0.21699603,15124 -161593,CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.36633298,6916 -161596,C/C=C/c1ccc(OCCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1,0,0.50130874,3173 -161597,CC(=O)N(C(C)=O)c1c(N2CCOCC2)c2ccccc2oc1=O,0,0.29511267,10170 -161610,CC(C)=CC(=O)N1CCCc2ccccc21,0,0.38763908,6189 -161623,c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.26686534,11768 -161627,COc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1F,0,0.27477401,11312 -161632,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1,0,0.13332978,21046 -161641,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1C,0,0.14362016,20411 -161643,Cc1ccc2c(c1)CCCN2C(=O)c1ccc2c(c1)OCO2,0,0.43628967,4680 -161658,CCCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.28742263,10574 -161667,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2)cc1,0,0.47282875,3816 -161669,CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C,0,0.44308162,4505 -161724,CCC(C)c1ccc(OCC(=O)O)cc1,0,0.16167513,19164 -161726,O=S(=O)(c1cc(Cl)ccc1Br)N1CCCCC1,0,0.22548509,14540 -161742,COc1cc(NC(=O)c2ccc(COCC(F)(F)F)o2)cc(OC)c1OC,0,0.4643957,4008 -161753,Cc1ccc(N2CCN(CC(O)COC3CCCCC3)CC2)cc1,0,0.13870235,20724 -161764,Clc1ccccc1Cn1nnc(-c2cccs2)n1,0,0.31047508,9321 -161765,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(Cl)c2)n1,0,0.50927585,3010 -161778,Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1,0,0.35569757,7318 -161780,COC(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.33687386,8045 -161783,NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.24987382,12887 -161807,CC1CCN(CC(=O)NCc2ccccc2)CC1,0,0.20963576,15648 -161828,CCOC(=O)C1C(=O)NC(SCC(=O)OC)=C(C#N)C1c1ccccc1OCC,0,0.45587906,4183 -161837,COc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1,0,0.100555465,22876 -161845,O=C(NCc1cccnc1)c1cccc(C(F)(F)F)c1,0,0.11975774,21937 -161849,O=C(NCCc1ccccc1)NC1CCCCC1,0,0.09788456,22990 -161856,COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.30776584,9455 -161872,CCCOc1ccc(Cn2cnc3ccccc32)cc1,0,0.3533544,7402 -161909,COc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.27029672,11562 -161919,COC(=O)N(c1ccccc1)P1(=S)OCCO1,0,0.3244904,8624 -161948,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1,0,0.10730028,22562 -161961,CC(=O)N(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.44413874,4477 -161974,CCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.31341177,9160 -162015,CC(C)C1Cc2[nH]c(=O)c(C(=O)O)cc2CO1,0,0.06953869,23828 -162021,Clc1ccc(-c2nnc3ccccn23)cc1,0,0.30291235,9717 -162022,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.19859369,16458 -162033,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1,0,0.3142871,9119 -162048,NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.21777594,15074 -162059,CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,0,0.22096092,14863 -162061,CCc1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.30029503,9875 -162071,Cc1ccc(SCCNS(C)(=O)=O)cc1,0,0.2258631,14515 -162072,COc1cc(NC(=O)C2CCCO2)c(C(=O)O)cc1OC,0,0.07902753,23610 -162074,CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.19306774,16868 -162090,CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1,0,0.25329778,12669 -162094,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCOCC1,0,0.16183805,19139 -162104,COc1cccc2cc(-c3cn4cccc(C)c4n3)c(=O)oc12,0,0.72233814,601 -162129,CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.21478221,15286 -162135,CCC(=O)c1ccc(OCCn2cncn2)cc1,0,0.26068097,12168 -162140,COC(=O)COc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.16967437,18556 -162144,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.31829312,8921 -162145,Cc1cc(Cl)cc(Br)c1OCCNCC(C)O,0,0.15051806,19930 -162159,CC12C(=O)N(c3nccs3)C(=O)C1C1C=CC2C1,0,0.15618971,19526 -162200,CSc1ccccc1C(=O)NC1CC2CCC1C2,0,0.24639447,13117 -162207,Cc1nc(SCC(=O)Nc2ccnc3ccccc23)n[nH]1,0,0.3250673,8596 -162241,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC,0,0.23697947,13779 -162248,Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccnc2)c1C,0,0.35244438,7436 -162266,C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1,0,0.27476245,11313 -162276,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1,0,0.23181772,14122 -162279,COC(=O)c1cccc(OCC(O)Cn2ccnc2)c1,0,0.17023076,18512 -162291,CCCCN1C(=O)C(NC(C)=O)c2ccccc21,0,0.19174917,16980 -162307,O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,0,0.40843502,5515 -162312,COc1ccc(CNC(=O)c2ccccc2SC)cc1,0,0.20408073,16054 -162313,CC(=O)c1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.108828634,22486 -162352,CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1,0,0.23266567,14061 -162364,Nn1c(SCC(=O)Nc2ccccc2F)nc2ccccc2c1=O,0,0.19392838,16805 -162375,Cc1c(NC(=O)CSc2ccccn2)c(=O)n(-c2ccccc2)n1C,0,0.14597635,20250 -162380,COc1ccc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)cc1,0,0.40421027,5637 -162419,Nc1cc(C(=O)N2CCCC2)cc(C(=O)N2CCCC2)c1,0,0.18226603,17668 -162431,COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1,0,0.4824157,3585 -162457,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCOCC1,0,0.08663616,23380 -162460,CCOc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)cc1,0,0.43829083,4615 -162508,O=C(CSCCO)Nc1cccc2ccccc12,0,0.16113837,19200 -162528,N#Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2,0,0.775824,351 -162565,CCCOc1ccc(C(=O)N2CCN(c3ccc(N)cc3Cl)CC2)cc1,0,0.47663543,3730 -162650,Cc1cccc(-c2noc(CCC(=O)Nc3ccccc3)n2)c1,0,0.2897901,10439 -162664,COC(C[C@@H]1O[C@H]1C(=O)COCc1ccccc1)OC,0,0.17478484,18206 -162673,O=C(NCc1cccc(Br)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.3990621,5794 -162705,NCCCC[C@H]1CN=C(N)N1CC1CCCCC1,0,0.11523987,22176 -162714,Cc1ccc(C2=NOC(C)(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.34332228,7790 -162741,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.18891975,17177 -162756,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1,0,0.23789771,13716 -162793,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC,0,0.14595348,20252 -162809,COC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C,0,0.24405262,13279 -162810,COC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1,0,0.26952755,11599 -162813,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.17157589,18418 -162826,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1cccc(C#N)c1,0,0.23010902,14242 -162836,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.14994961,19963 -162838,CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C,0,0.144495,20356 -162843,CCN1C(=O)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C,0,0.13009414,21289 -162849,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccc(Br)cc1,0,0.2525687,12719 -162858,CCCCN1C(=O)C(=O)NC[C@@H]1CCCCN,0,0.17042926,18495 -162860,CC(O)[C@H]1CN=C(N)N1CC1CCCCC1,0,0.16556406,18846 -162887,CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.39915538,5788 -162890,N=C(N)c1ccccc1,0,0.32547262,8571 -162891,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,0,0.3627705,7067 -162905,O=c1[nH]ccc2c(O)cccc12,0,0.35840595,7225 -162907,Cn1c(=O)[nH]c2ncn(C)c2c1=O,0,0.1426212,20470 -162931,COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0,0.47668612,3728 -162939,CCOC(=O)C1=C(C)N(CCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.13213563,21128 -162943,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.14484052,20332 -162969,CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.25003666,12874 -162996,CCCC/C=C/C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1,0,0.27157938,11479 -163008,O=C1NC(C(=O)O)=CC(c2cccc(Cl)c2Cl)N1,0,0.114305295,22221 -163016,CCCc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1,0,0.636391,1286 -163021,COC(=O)/C(=C(/O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.37182233,6722 -163023,O=C(NCc1ccccc1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC1CC1,0,0.11466858,22205 -163031,CCC/C=C(\CCC)C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1,0,0.41866925,5193 -163047,CCOC(=O)C1CCCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.14284876,20454 -163062,O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.14867671,20054 -163098,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)CC1,0,0.15400101,19689 -163148,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1,0,0.14120989,20569 -163149,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.059378076,23981 -163162,O=S(=O)(c1ccccc1)[C@@]1(c2ccc(Br)cc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.3639425,7024 -163165,C=CCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCCC,0,0.1348439,20968 -163170,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.06889898,23844 -163172,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.53479546,2591 -163181,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.08636841,23387 -163196,C=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1,0,0.23644225,13813 -163198,CCc1ccc2c(c1)C(=O)C[C@]1(CCC[C@H](C)C1)O2,0,0.06113598,23957 -163209,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.09149626,23211 -163210,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.05597802,24017 -163218,CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C,0,0.085039236,23423 -163224,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4ccccc43)C21,0,0.14363436,20409 -163236,O=C(NCc1cccc(Br)c1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.3356873,8097 -163241,CC(C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)OC(C)(C)C,0,0.53967625,2497 -163272,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.0732641,23763 -163280,COCOc1ccc(/C=C/C(=O)c2c(O)cc(OCOC)cc2OCOC)cc1,0,0.8151209,220 -163283,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6[C@H](O)C5[C@](O)(C[C@H]6OC)[C@@H]([C@H](OC)C23)[C@@H]14,0,0.19343656,16842 -163297,COCOc1cc(O)c(C(=O)/C=C/c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1,0,0.7486395,460 -163304,COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2,0,0.31459686,9093 -163309,COCOc1ccc(-c2oc3c(C/C=C(\C)CCC=C(C)C)ccc(O)c3c(=O)c2OCOC)c(OCOC)c1,0,0.30290315,9720 -163311,C=C1[C@@H](OC(C)=O)[C@]23C[C@@H]1[C@@H](OC(C)=O)CC2[C@]12C4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O,0,0.5382522,2528 -163332,CC(C)=CCc1c(O)ccc(C2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O,0,0.5396609,2498 -163338,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)C[C@]56C[C@@H](OC6=O)[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.55234635,2296 -163357,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)[C@@H](O)[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.38723862,6206 -163377,Oc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,0,0.17188942,18396 -163380,COc1cc(CCCN2CCNC[C@@H]2C(C)O)cc(OC)c1OC,0,0.21631005,15169 -163384,CCC(C)[C@H]1CNCCN1CCCc1cc(OC)c(OC)c(OC)c1,0,0.23093018,14188 -163413,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.35785288,7242 -163442,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.27159855,11478 -163446,c1ccc(-c2cnc(-c3ccccn3)nn2)cc1,0,0.4016883,5708 -163459,O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccccc2)n1,0,0.53610814,2566 -163512,COCOc1ccc(C=O)c(O)c1,0,0.5251683,2745 -163514,COCOc1ccc(C=O)c(OCOC)c1,0,0.3884029,6163 -163521,c1ccc(C[C@H]2CNCCN2CC2CCCCC2)cc1,0,0.2081669,15760 -163525,CCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21,0,0.09441551,23123 -163532,C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2,0,0.3955242,5914 -163563,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)CC(=O)N2CCOCC2)cc1,0,0.13212587,21130 -163564,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.22267559,14733 -163570,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0,0.30141336,9813 -163595,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0,0.62732804,1392 -163609,NC(=O)CC(NC(=O)c1ccccc1)C(=O)O,0,0.09491654,23109 -163627,O=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.20080866,16291 -163632,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)cc1,0,0.15023713,19946 -163667,CCCCC1CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1,0,0.23797818,13707 -163669,CCC/C=C1/CCCOC(C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1,0,0.32679436,8510 -163691,CCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1,0,0.18863866,17197 -163716,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,0,0.29861644,9962 -163735,O=C(NCCF)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.1752625,18181 -163737,CCC(=O)NCCc1nc(-c2ccccc2)no1,0,0.10221895,22808 -163746,CC(C)CNC(=O)C1Nc2ccccc2C2C=CCC12,0,0.16870281,18626 -163765,CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=S)[nH]c1=O,0,0.3140465,9131 -163775,CCOc1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.28621897,10641 -163776,CCOC(=O)CCCCCNC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.11586499,22131 -163787,O=c1[nH]c(Nc2ccc(F)cc2)cc2ccccc12,0,0.6259171,1407 -163791,N#CCc1c(C#N)c(N)nc(N2CCOCC2)c1C#N,0,0.31839538,8915 -163794,C1=C(c2ccccc2)Nc2ncnn2C1c1ccccc1,0,0.581381,1928 -163818,CCOc1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1,0,0.33440033,8162 -163832,Cc1ccc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1,0,0.19411057,16794 -163837,COc1ccc(OC)c(Nc2cc(C)nc3ccc(C)cc23)c1,1,0.7822281,329 -163857,O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21,0,0.27594844,11245 -163869,COC(=O)C1(C)CCC(C(=O)Nc2ccccc2)C1(C)C,0,0.14360876,20412 -163877,COc1cc(C)c(CN2CCN(c3ncccn3)CC2)cc1C,0,0.329198,8404 -163892,O=C(Nc1ccccc1F)C(c1ccccc1)c1ccccc1,0,0.24196061,13421 -163893,NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.13850585,20735 -163896,O=[N+]([O-])c1ncc(Br)cc1Nc1ccccc1,0,0.473244,3805 -163897,COC1Cc2ccccc2N(C(N)=O)c2ccccc21,0,0.3997106,5764 -163913,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(OC)c1,0,0.3466384,7652 -163919,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1,0,0.33480182,8148 -163920,OCCNc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.4803004,3642 -163966,O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1,0,0.13985203,20652 -163984,CCCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.23865905,13655 -163989,O=C(O)c1ccccc1NCc1cccnc1,0,0.10259223,22795 -163999,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.19911107,16421 -164000,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.47664616,3729 -164015,Cc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1,0,0.278154,11106 -164027,Cc1ccccc1-c1cc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.53271204,2622 -164028,COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)c(OC)c1OC,0,0.29806918,9999 -164041,COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC,0,0.22974221,14267 -164050,CN(N)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.25410593,12603 -164057,COC(=O)c1ccccc1Oc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.49331543,3329 -164061,O=S(=O)(c1ccccc1)N1CCNCC1,0,0.3069282,9509 -164075,Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1,0,0.15265973,19806 -164087,N#CCc1ccc(OC(=O)c2ccncc2)cc1,0,0.29487222,10181 -164101,O=C(Oc1cccc2c(O)cccc12)c1ccco1,0,0.6259771,1406 -164103,CCc1ccccc1NC(=O)C1CCCC1,0,0.25869888,12303 -164107,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O,0,0.78075695,335 -164108,COc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.36997828,6790 -164116,O=C(c1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.22112624,14857 -164133,Cc1cccc(OCCCCN2CCNCC2)c1,0,0.37126645,6747 -164136,CCn1cc(C(=O)Nc2ccccc2C(=O)OC)cn1,0,0.19613306,16640 -164144,COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)cc2)cc1,0,0.43317997,4755 -164154,CC(C)c1ccccc1OCCCCN1CCCCC1,0,0.2797273,11002 -164166,O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1Cl,0,0.6759826,920 -164170,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.36073712,7133 -164194,COC(=O)c1sccc1NC(=O)c1cccc(Cl)c1,0,0.290619,10395 -164204,O=C(NCCCNC(=O)c1ccccc1)c1ccccc1,0,0.2256018,14528 -164213,Cc1ccccc1Sc1ncccc1[N+](=O)[O-],0,0.44339585,4498 -164215,Oc1cccnc1Sc1cccc(C(F)(F)F)c1,0,0.43354264,4747 -164256,O=C(NC1CCCCCCC1)c1c(Cl)cccc1Cl,0,0.24663237,13102 -164261,OCCN1c2ccccc2CCc2ccccc21,0,0.33389175,8185 -164264,COc1ccc(CC(=O)NC(=S)Nc2cccc(CO)c2)cc1,0,0.36842334,6847 -164270,CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC,0,0.32369605,8664 -164283,Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1Br,0,0.5604889,2191 -164284,Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1Cl,0,0.427749,4913 -164287,CCOc1cccc(CNCc2ccncc2)c1,0,0.33278537,8241 -164299,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CCCC2)c1,0,0.2223536,14762 -164304,Cc1ccc(CNC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1,0,0.19391333,16806 -164307,Cc1cccc(C(=O)Oc2cccc3c(O)cccc23)c1,0,0.72133064,608 -164348,COc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.23854797,13664 -164350,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1Cl,0,0.20049818,16314 -164358,O=C(Cc1cccc(F)c1)N1CCOCC1,0,0.11459957,22210 -164373,CCOc1ccc(Br)cc1S(=O)(=O)N1CCSC1,0,0.15518673,19596 -164378,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C,0,0.29469845,10190 -164381,COC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.18331131,17585 -164384,COc1ccc(C(=O)N/N=C\C(C)=C\c2ccccc2)cc1OC,0,0.6983928,757 -164400,COc1ncnc(-c2ccccc2)c1-c1ccccc1,0,0.6335663,1324 -164456,Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.51648855,2893 -164500,O=S(=O)(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1,0,0.5374338,2543 -164510,Cc1ccc(NC(=O)c2ccccc2F)c(NC(=O)c2ccccc2F)c1,0,0.5724068,2035 -164516,Clc1ncccc1OCc1ccccc1,0,0.18561937,17423 -164518,Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3)c2n1,0,0.53988194,2486 -164525,O=C(NCCCN1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.26853853,11658 -164556,O=C(O)C(Oc1ccc2ccccc2c1)c1ccccc1,0,0.3438498,7767 -164562,CCc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.24760173,13046 -164579,COc1cccc(C(=O)NN2CCOCC2)c1,0,0.2109785,15557 -164601,O=C(NCc1ccc(Cl)c(Cl)c1)C1CCCC1,0,0.21774869,15078 -164603,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCC1,0,0.15931211,19323 -164605,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1,0,0.12046151,21892 -164613,O=C(NCCCc1ccccc1)c1cccc(Br)c1,0,0.24687305,13087 -164616,C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(N)cc1,0,0.3710972,6752 -164617,O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO,0,0.12462941,21635 -164618,c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.20053817,16308 -164621,Cc1ccc(S(=O)(=O)n2cc(CO)c3ccccc32)cc1,0,0.5192616,2849 -164622,COc1cc(C=O)ccc1OC(=O)Nc1ccccc1,0,0.4429357,4508 -164659,COc1ccc(CNc2cccnc2)c(OC)c1OC,0,0.31292206,9188 -164665,CCOc1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC,0,0.32369605,8665 -164670,CCC(NC(=O)C1CCCC1)c1ccccc1,0,0.24265945,13376 -164672,O=C(NC1=NCCS1)c1ccccc1Br,0,0.2768763,11188 -164686,COc1ccccc1N1CCN(C(=O)C2CC2)CC1,0,0.24404138,13281 -164690,COc1cccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)c1O,0,0.6873627,839 -164724,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.33934477,7952 -164733,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCNCCO,0,0.17016055,18514 -164734,C/C=C/n1ccnc1CC(O)(c1ccccc1)c1ccc(C)cc1,0,0.6929395,800 -164746,CC(O)CN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.15461153,19642 -164747,COc1ccc(S(=O)(=O)NCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20837556,15750 -164764,Cc1ccc(CNCCc2ccc(F)cc2)s1,0,0.3145585,9097 -164780,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1F,0,0.5839447,1881 -164785,CCC1(CC)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.57518446,1996 -164796,CC1(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1(Cl)Cl,0,0.18264681,17640 -164805,CCN(C(=O)Cn1c([N+](=O)[O-])cnc1C)c1ccccc1,0,0.21042491,15593 -164870,Cc1cccc(C)c1CC(=O)N1CCOCC1,0,0.14886434,20039 -164873,COc1cc(O)c(CCC(=O)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.31037495,9325 -164876,COc1ccc(C(=O)CC(=O)c2ccc(F)cc2)cc1,0,0.27439752,11341 -164878,Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1,0,0.4937894,3319 -164880,N#Cc1sc2nccc(Nc3ccccc3)c2c1N,1,0.6993913,750 -164884,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC(C)C(=O)O,0,0.30890742,9408 -164891,CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12,0,0.39542642,5918 -164894,CC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1,0,0.2156349,15217 -164900,CN(CCCC(=O)O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.2658528,11834 -164918,COc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0,0.27578446,11252 -164967,COc1ccccc1NC(=S)NC1CCCC1,0,0.3048271,9618 -164979,CCOc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccco3)c2)cc1,0,0.44294095,4507 -164985,Nc1ccccc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.24115501,13492 -165017,O=C(O)c1ccccc1Oc1ccc(Oc2ccccc2)cc1,0,0.23786716,13717 -165036,CN1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.187359,17291 -165043,Cc1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)cc1,0,0.43246204,4775 -165057,COc1cccc2c1SCc1ccccc1C2CC(N)=O,0,0.31583217,9032 -165062,COc1cc(OC)nc(Oc2cccc(Cl)c2C)n1,0,0.6698193,964 -165067,NS(=O)(=O)c1ccc(SCc2ccccc2)nc1,0,0.2415338,13455 -165087,CC(=O)Oc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.40611166,5578 -165094,COc1ccc(OC)c(/C=N/n2c(C)nc3ccccc3c2=O)c1,0,0.7242386,593 -165100,COc1ccccc1N1C(=O)C(=O)N(C)C1=O,0,0.3761923,6575 -165102,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,0,0.11053741,22408 -165104,COc1cccc2c1-c1c(C(=O)O)cccc1C2=O,0,0.5814218,1926 -165105,Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1,0,0.21092816,15561 -165107,COc1ccc(/C=C2\CCCCC2=O)cc1,0,0.42493474,4998 -165117,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC,0,0.5027759,3148 -165133,CCc1ccccc1-n1ncc(C(=O)Nc2ccccc2OC)c1C,0,0.48874345,3428 -165141,Cc1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O,0,0.17146114,18430 -165145,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.33288345,8237 -165152,Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.41342267,5358 -165163,Cc1cccc(-n2c(-c3ccc(Br)o3)n[nH]c2=S)c1,0,0.16193195,19131 -165179,C=CCNC(=O)C1CC1(c1cccc(C)c1)c1cccc(C)c1,0,0.25217038,12748 -165195,CCOc1ccc(C(=O)Nc2cccc3cccnc23)cc1,0,0.53111017,2651 -165197,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,0,0.5914577,1799 -165198,Cc1onc(-c2ccccc2)c1C(=O)NC(C)c1ccccc1,0,0.3892896,6129 -165216,O=C(CC(=O)c1ccccc1)Nc1ccccc1,0,0.29871777,9954 -165217,CCOCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.18327808,17588 -165227,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.41893774,5183 -165229,CCn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1,0,0.3193506,8864 -165249,COc1cccc(NC(=O)NCc2ccccc2Cl)c1,0,0.28418928,10757 -165270,COc1ccc2ccccc2c1/C=N\NC(=O)c1cccnc1,1,0.6677078,983 -165303,COc1ccc(C)cc1NC(=O)C1CC1c1ccccc1,0,0.25841248,12324 -165317,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.19191837,16969 -165321,O=C(NC1CCCCCCC1)c1ccc(Br)cc1,0,0.27200338,11457 -165333,CCCCOc1ccc(C(=O)NN2CCOCC2)cc1,0,0.27380636,11370 -165338,COc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1,0,0.099614374,22917 -165339,CCC(C(=O)Nc1ccccn1)c1ccccc1,0,0.30103835,9839 -165352,CN(/N=C/c1ccccc1)C(=S)c1ccccc1,0,0.5254567,2738 -165363,CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.29867855,9957 -165369,Cn1cc(C(O)CN2CCCCC2)c2ccccc21,0,0.22204854,14782 -165408,NCCc1c(Cc2ccccc2)[nH]c2ccccc12,0,0.47605494,3745 -165417,COc1cc(N=Nc2ccc3ccccc3c2)ccc1O,0,0.6834896,868 -165431,CN=C1S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1C,0,0.6591412,1065 -165447,CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,0,0.17303963,18312 -165480,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.18687518,17341 -165493,Cc1cc(C)cc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.31899726,8888 -165496,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1,0,0.5079962,3038 -165521,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.282628,10851 -165523,Cc1cc(C)c(C)c(S(=O)(=O)NCCN2CCOCC2)c1C,0,0.27322608,11400 -165527,CC(c1ccccc1)n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.2952462,10164 -165533,COc1cc(C(=O)NCC(C)(C)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.43126354,4810 -165535,O=C(NC1CCCCCC1)c1cc2ccccc2oc1=O,0,0.23155122,14143 -165548,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)Cc1ccccc1,0,0.3428908,7806 -165576,O=C(COc1ccc(Cl)cc1Br)Nc1ccncc1,0,0.27000785,11569 -165580,C=CCS(=O)(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.24992153,12881 -165587,Cc1cccc(OCCCC(=O)N2CCCCCC2)c1C,0,0.1496939,19983 -165591,COc1cccc(OC)c1OCCN1CCCC1,0,0.20274185,16143 -165616,O=C(NC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.29982108,9902 -165617,CC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1,0,0.3406713,7896 -165665,CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.29925713,9939 -165668,COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3350064,8137 -165683,CCCCNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.18581657,17410 -165686,Oc1ccccc1CN1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.118512936,21997 -165696,COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1,0,0.27046493,11549 -165700,CN(c1ccccc1C(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1,0,0.4845516,3533 -165712,CC1CCN(C2(O)C(=O)Nc3ccc(Cl)cc32)CC1,0,0.04040429,24096 -165721,N#Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.46142405,4071 -165756,COc1ccc(C2(C(=O)NCCc3ccccc3)CCCC2)cc1,0,0.27076882,11538 -165777,CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.20551124,15953 -165801,O=C(CC1CCCCC1)NCc1ccccc1Cl,0,0.22251476,14749 -165812,COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2,0,0.64409184,1214 -165819,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CC2CCC1C2,0,0.18717048,17318 -165824,CC(=O)c1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1,0,0.1585848,19367 -165851,C=CCc1ccc(OCCn2cncn2)c(OC)c1,0,0.1920792,16953 -165854,COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)c1,0,0.4828804,3568 -165865,COC(=O)CCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.18332925,17582 -165878,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cccc(F)c1,0,0.27179268,11468 -165898,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1[N+](=O)[O-],0,0.47695878,3721 -165903,CCCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.16821183,18664 -165917,CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.1998024,16363 -165928,COc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1,0,0.4266623,4947 -165931,Cc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1C,0,0.19170603,16985 -165934,Cc1cc(C)cc(OCCNC(=O)CCc2ccccc2)c1,0,0.24433996,13253 -165943,CCCC(=O)N1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.10899496,22473 -165946,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.3194483,8862 -165955,COCCNC(=O)c1cccc(OC2CCN(Cc3cccc(C(C)=O)c3)CC2)c1,0,0.1978519,16511 -165973,O=C(CCC1CCN(Cc2ccc(C#CCCO)cc2)CC1)NC1CC1,0,0.18269044,17638 -165982,CCOc1ccccc1OCCN1CCCC1,0,0.28006834,10989 -166001,Cc1c(NC(=O)CSCc2ccc(Cl)cc2Cl)cccc1C(=O)O,0,0.103273995,22755 -166019,CCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.108337745,22511 -166028,COc1cccc(C(=O)C2CCCN(Cc3cccc(OCCO)c3)C2)c1,0,0.20068917,16302 -166054,CCn1cc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)c2ccccc21,0,0.43525758,4707 -166066,COc1cc(-c2nc3ccccc3nc2-c2ccc(O)c(OC)c2)ccc1O,0,0.8215358,206 -166074,CCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.13826941,20750 -166076,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(OC(F)F)cc3)CC2)c1,0,0.24407314,13276 -166079,CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)C1CCCCC1,0,0.3134565,9156 -166081,COc1ccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.28073007,10960 -166106,COc1ccccc1/C=C/C(=O)NC1CC2CCC1C2,0,0.4926176,3353 -166124,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C(N)=O)cc2)cc1,1,0.9251475,31 -166132,CSc1ccccc1C(=O)NCCSc1ccc(C)cc1,0,0.19843486,16469 -166148,Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(F)(F)F)C1,0,0.20051025,16311 -166150,COc1cccc(C(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1,0,0.19141209,17004 -166153,CSCC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.24140902,13468 -166172,CN(Cc1ccccc1)C(=O)CCC1CCN(S(=O)(=O)N(C)C)CC1,0,0.13898641,20707 -166178,CC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1,0,0.216579,15153 -166189,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSC)CC1,0,0.13688688,20833 -166195,CN(Cc1ccccc1)C(=O)CCC1CCN(S(C)(=O)=O)CC1,0,0.21796614,15065 -166213,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)N(C)C)C1,0,0.12754554,21452 -166217,COC(=O)c1ccc(CN2CCCC(C(=O)c3cc(F)ccc3OC)C2)cc1,0,0.1543355,19666 -166229,CC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1(Cl)Cl,0,0.088775195,23319 -166258,CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)N(C)C)C1,0,0.1400107,20644 -166329,CC(C)(C)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1,0,0.10826892,22517 -166368,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-],0,0.4652605,3988 -166374,COc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc(OC)c1O,0,0.30690923,9510 -166382,CCn1cc(CN2CCN(CCC(C)C)C(CCO)C2)c2ccccc21,0,0.21909414,14998 -166385,OCCC1CN(Cc2ccc(F)cc2Cl)CCN1CCc1ccccc1,0,0.24952455,12908 -166401,C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.3281355,8452 -166418,COc1cc(CN2CCN(C3CCC3)CC2CCO)cc(OC)c1,0,0.1827867,17630 -166450,COc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.34422833,7758 -166453,COC(=O)CCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.090623274,23250 -166457,CCCc1ccc2oc(C(=O)N3CCC(COC)C3)c(C)c2c1,0,0.2363363,13821 -166469,COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.1827451,17633 -166480,CC(=O)NCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.09994008,22905 -166484,COc1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)c(O)c1,0,0.3266168,8522 -166503,CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.39579332,5907 -166505,CC(C)(CO)CNC1CCCN(C2Cc3ccccc3C2)C1,0,0.2443464,13252 -166536,CSCC[C@@H](CO)NC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.22014192,14925 -166538,Cc1ccccc1C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.15019032,19949 -166543,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OCCO)c2)CC1,0,0.29866394,9959 -166573,CCN(Cc1ccccc1)C(=O)c1oc2ccc(C)cc2c1C,0,0.42725185,4932 -166588,CC(C(=O)N(C)C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.2820113,10889 -166590,COc1ccc(Cl)cc1C(=O)Nc1cccc2ncccc12,0,0.57415116,2013 -166592,O=C(NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1,0,0.24872279,12969 -166601,CCOc1cc(Br)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O,0,0.39103153,6065 -166605,Nc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.15306298,19768 -166636,CC(=O)NCCC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.18323001,17592 -166637,CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.23277609,14051 -166638,COCCN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C(C)C,0,0.09149231,23212 -166642,Oc1ccccc1CN1CCCC(N2CCc3ccccc3C2)C1,0,0.26350275,11989 -166643,Cc1c(C(=O)N(C)CCCCN2CCOCC2)oc2c(F)cccc12,0,0.14659922,20203 -166662,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)c(OC)c2)CC1,0,0.39954495,5768 -166664,Cc1ccccc1CCN1CCCC(CN(C)CC(C)(C)C)C1,0,0.24335556,13327 -166672,C#CCN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C1CCCCC1,0,0.09046949,23257 -166682,CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1,0,0.15667544,19489 -166688,S=C(c1ccc(OCc2ccccc2)cc1)N1CCCC1,0,0.2291111,14308 -166701,CCCNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.15701176,19462 -166762,Cc1ccc(OCCNC(=O)c2ccccc2O)cc1,0,0.5340389,2604 -166771,COc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc(OC)c1OC,0,0.47605753,3744 -166780,Cc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1[N+](=O)[O-],0,0.55486095,2252 -166784,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br,0,0.36815393,6857 -166800,C=CCNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.19866614,16451 -166803,CCNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.14644252,20213 -166804,O[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)CC[C@H]1N1CCCCCC1,0,0.20254186,16164 -166830,CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccccc1,0,0.28743747,10573 -166840,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccco2)c1,0,0.29709333,10055 -166842,Cc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1,0,0.5835186,1895 -166848,CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.2506792,12830 -166859,CCOC(=O)C1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.43033743,4838 -166864,Cc1ccccc1CC(=O)Nc1cc(C(C)(C)C)on1,0,0.26612884,11810 -166875,COc1cc(N2N=C(c3ccccc3)CC2c2ccccc2)c(C=O)cc1C=O,0,0.68087065,894 -166896,O=[N+]([O-])c1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.44169948,4541 -166907,COc1ccc(CCC(C)N(C)Cc2ccccc2)cc1,0,0.35415298,7371 -166936,C=CCOc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.24517782,13187 -166943,COc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23139063,14155 -166946,Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1,0,0.096956275,23034 -166949,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,0,0.31752867,8951 -166953,CCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1,0,0.2470203,13078 -166956,O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCC2)c1,0,0.30751657,9474 -166988,CCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1,0,0.6622992,1036 -166993,O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(C(=O)O)cc1,0,0.18332596,17583 -166994,O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.26197684,12082 -166996,O=C(NCc1ccc(F)cc1)c1ccncc1,0,0.1772733,18041 -167002,CN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.25061426,12837 -167003,Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C,0,0.17710876,18060 -167005,CCN(C/C=C/c1ccccc1OC)Cc1ccccc1,0,0.4665579,3958 -167027,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(C)ccc1OC,0,0.09645601,23051 -167038,CCc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.27624834,11225 -167039,Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(N(C)C)cc1,0,0.63352317,1326 -167041,COc1cccc(CNC2CCCCCCC2)c1OC,0,0.31962729,8849 -167054,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)cc1,0,0.41603488,5269 -167090,O=C(Nc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,0,0.4997941,3201 -167103,Cc1ccc(C)c(N2CCN(CCCc3ccccc3)CC2)c1,0,0.3722447,6707 -167126,COc1ccc(CCC(C)NCC(C)c2ccccc2)cc1,0,0.3516947,7475 -167132,Cc1ccc(C)c(N2CCN(C3CCCC(C)C3)CC2)c1,0,0.16742268,18730 -167133,COc1ccccc1CCNC(C)CCc1ccc(O)cc1,0,0.39782315,5833 -167142,Cc1ccc(C)c(OCCN2CCOCC2)c1,0,0.28734475,10582 -167155,Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(O)c1,0,0.4151539,5296 -167158,CCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.25137892,12792 -167160,COc1ccc(OCCn2ccnc2)cc1,0,0.25980967,12219 -167172,CCN1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.20168735,16227 -167191,CC1(C(=O)O)CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C,0,0.11806718,22022 -167200,O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.5223948,2801 -167236,Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.7773924,348 -167246,Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(F)cc2)c1,0,0.20500985,15982 -167247,COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl,0,0.19570507,16678 -167250,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)nc1C,0,0.35437837,7363 -167258,COc1ccc(C)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O,0,0.19697852,16582 -167282,COc1ccc(/C=C/C(=O)NC2CCCCC2C)cc1,0,0.54033124,2480 -167283,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(C)=O,0,0.49615273,3276 -167285,COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O,0,0.36619264,6925 -167286,Cc1ccc(C)c(N2CCN(CC3CCCCC3)CC2)c1,0,0.17816052,17982 -167288,COc1cc(C(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.3454499,7693 -167300,CCC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.239491,13595 -167315,CC(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1,0,0.4879927,3443 -167316,O=[N+]([O-])c1cccc(-c2ccc(CN3CCN(c4ccccc4)CC3)o2)c1,0,0.48321685,3560 -167337,Fc1ccc(OCCCn2ccnc2)cc1,0,0.30375016,9676 -167374,CCOC(=O)C1CCCN(CCc2ccccc2)C1,0,0.14547694,20284 -167386,O=C(CCCc1ccccc1)NCc1ccc(Cl)cc1,0,0.29433742,10216 -167403,CSc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.22119439,14850 -167417,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cccc(Br)c1,0,0.15955544,19303 -167438,CC1CN(CC(=O)Nc2nc3ccccc3s2)CC(C)O1,0,0.17237297,18366 -167466,COc1ccc(CN2CCC(C)CC2)cc1OCc1ccccc1,0,0.20676252,15855 -167469,O=C(NCCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.26909953,11619 -167470,COc1cc(C(=O)NCCCCc2ccccc2)cc(OC)c1OC,0,0.37398532,6645 -167476,COc1cc(CN2CCN(c3ncccn3)CC2)cc(OC)c1,0,0.24423231,13262 -167477,OC(COc1ccc(Cl)cc1)CSc1ccccn1,0,0.24612935,13136 -167519,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1O,0,0.46824732,3928 -167556,O=C(c1ccccc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1,0,0.3216501,8754 -167559,CCc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.30224377,9766 -167563,COc1cccc(C(=O)N2CCCN(C)CC2)c1OC,0,0.23254327,14069 -167568,COC(=O)C(CC(=O)c1ccc(Br)cc1)n1cccn1,0,0.18344237,17576 -167611,OC1CCN(Cc2ccc3ccccc3c2)CC1,0,0.25917822,12268 -167612,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccccc1,0,0.332303,8269 -167633,O=C(NNC(=O)c1ccc(Br)cc1)c1ccncc1,0,0.28149194,10919 -167643,CCCN1CCN(CC(=O)Nc2nnc(CC)s2)CC1,0,0.15150155,19872 -167653,CCOc1cc(C(=O)N2CCCN(C)CC2)cc(OCC)c1OCC,0,0.30863488,9419 -167666,CC(C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.25117376,12801 -167678,CCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.4481024,4377 -167679,Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c(Cl)c1,0,0.6089281,1583 -167684,CN(C(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.21270339,15412 -167715,Cc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1,0,0.10090524,22861 -167731,O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,0,0.35971683,7173 -167734,COc1cccc(CSc2nccn2C)c1,0,0.2596273,12230 -167743,O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1,0,0.6766134,914 -167761,COc1ccc(CN2CCC(Cc3ccccc3)CC2)c(C)c1C,0,0.263475,11991 -167762,Cc1ccc(C)c(C(C)NC(=O)C2CCCC2)c1,0,0.18404768,17534 -167768,NCC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.2729704,11415 -167770,CCc1ccc(C(C)NC(=O)c2ccncc2)cc1,0,0.24225257,13404 -167776,Cc1ccc(OCC(=O)N2CCCCCCC2)cc1C,0,0.08571354,23403 -167780,CC(C)c1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.23126294,14161 -167787,COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C)c1,0,0.14743766,20143 -167788,c1ccc(Cn2nnc3ccccc32)cc1,0,0.17503956,18192 -167804,Cc1ccccc1N1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.3084869,9427 -167825,Cc1ccccc1CC(=O)NCCN1CCCCC1,0,0.14779226,20115 -167844,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,0,0.6669829,989 -167847,Cc1c(C=Nc2ccc(S(=O)(=O)CCO)cc2)c(O)[nH]c(=O)c1C#N,0,0.27043337,11551 -167872,COc1cccc(C(=O)Oc2ccc3ccc(O)cc3c2)c1,0,0.66651857,994 -167875,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1C,0,0.39226076,6032 -167883,N#Cc1ccc(-n2nnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.45686132,4156 -167897,COc1ccccc1C(=O)Nc1ccc2ccccc2c1,0,0.4804634,3636 -167910,CCOc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.24636327,13119 -167931,NS(=O)(=O)c1cccc(NC(=O)c2cccc3c(Br)cccc23)c1,0,0.39637157,5886 -167960,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)O)c2)o1,0,0.07441771,23735 -167964,Cc1cccc(OC(=O)c2cccnc2)c1C,0,0.3195083,8857 -167973,Cc1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1[N+](=O)[O-],0,0.59961957,1696 -167984,COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1,0,0.40300503,5670 -167986,O=C(NCCNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.46906838,3903 -168001,O=c1ccnc(Nc2ccc([N+](=O)[O-])cc2)[nH]1,0,0.3239176,8655 -168017,O=C(NC(=O)C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.3083636,9432 -168023,Cc1ccc(C2C(=O)NC(=O)NC2=O)cc1,1,0.32336977,8680 -168034,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c(OC)c1,0,0.18286687,17623 -168062,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)cc2)n1,1,0.63040113,1357 -168068,COc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1,0,0.27908882,11042 -168072,Clc1ccc(OCc2nn[nH]n2)cc1,0,0.19001177,17106 -168080,CC(C)(C)CN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO,0,0.21308555,15381 -168099,CCOC(=O)c1sc(NC(=O)CN2CC(C)OC(C)C2)nc1C,0,0.121137455,21855 -168102,CCC(C)NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.33689022,8042 -168133,COc1ccc(-c2noc(CN(C)Cc3ccccc3)n2)c(OC)c1OC,0,0.5194108,2845 -168138,O=C(O)C1=NN(c2ccccc2)C(=O)CC1,0,0.0831295,23472 -168146,Fc1ccc(-n2nnc(-c3ccccc3)n2)cc1,0,0.21932073,14979 -168147,FC(F)(F)c1ccc(NCCc2ccccc2)nc1,0,0.3701753,6781 -168151,Cn1c(=O)n(C)c2cc(NC(=O)Cc3ccccc3[N+](=O)[O-])ccc21,0,0.19555554,16684 -168165,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1,0,0.25610265,12462 -168187,COc1ccccc1NC(=O)NC(=O)c1ccccc1,0,0.20398946,16059 -168199,CCOn1c(=O)c(-c2cc(OC)ccc2OC)[n+]([O-])c2ccccc21,0,0.53548294,2576 -168209,C=CCOc1ccccc1CN1CCN(CCc2ccccc2)C(CCO)C1,0,0.2768478,11191 -168212,CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O,0,0.36848423,6846 -168219,COc1ccccc1/C=C/c1nc2ccccc2c(=O)o1,0,0.7956276,282 -168237,O=C(CCc1ccccc1F)N1CCN(c2ccccc2)CC1,0,0.19387011,16810 -168258,Cc1ccc(F)cc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.16165026,19165 -168291,Cc1ccc(C)c(C(C)NC(=O)C2CCCO2)c1,0,0.18459415,17501 -168293,O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nsnc12,0,0.21818224,15050 -168309,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Br)cc1F,0,0.19448948,16756 -168312,CCN(Cc1cc(=O)oc2cc(C)ccc12)c1ccccc1,0,0.69208133,810 -168324,O=C(CN1CCOCC1)Nc1ccc(Cl)cn1,0,0.3210405,8782 -168325,COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C,0,0.32491654,8600 -168328,CCC(Cc1ccccc1)NC(=O)CCc1ccccc1,0,0.30686435,9513 -168339,CCc1ccccc1NC(=O)NCCN1CCCCC1,0,0.16021317,19261 -168352,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cc(OC)c(OC)cc2OC)CC1,0,0.37594837,6582 -168353,COc1ccc(CC(=O)NCC2CCCN(Cc3cc(OC)cc(OC)c3)C2)cc1,0,0.2361265,13835 -168354,COc1ccccc1N1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1,0,0.4146242,5313 -168358,O=C(NCC1CCCCC1)c1ccccc1[N+](=O)[O-],0,0.22911611,14305 -168369,CCC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.2758027,11251 -168372,CCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1,0,0.20457457,16021 -168446,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.07884653,23614 -168459,O=[N+]([O-])c1ccc2c(c1)ncn2CCc1ccccc1,0,0.4342455,4729 -168462,COc1ccccc1NC(=O)CCNC(=O)c1ccc(C)cc1,0,0.17608163,18126 -168470,CNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1,0,0.13698256,20830 -168478,Cc1ccccc1CC(=O)NC1CCN(C)CC1,0,0.2347935,13909 -168498,CCOC(=O)Cn1nc(NC(=O)c2cc(OC)cc(OC)c2)cc1C,0,0.31509107,9069 -168502,Cc1ccccc1CN1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1CCO,0,0.48147026,3610 -168511,Cc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1Cl,0,0.1724339,18358 -168522,Clc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.21689321,15130 -168524,O=c1ccc(-c2ccccc2)nn1Cc1ccccc1,0,0.35118,7488 -168525,COc1ccc(C)c(NC(=O)NCCc2cnc[nH]2)c1,0,0.19224642,16940 -168542,C=CCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.40902728,5506 -168559,COCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.203683,16084 -168570,CCOc1ccccc1CN1CCN(Cc2ccc3cccc(OC)c3n2)CC1CCO,0,0.43187404,4794 -168575,C=CCNC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.0984065,22970 -168582,C=CCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21,0,0.25420678,12596 -168603,Cc1nnc2c(SC(C)C)nc3ccccc3n12,0,0.32360655,8668 -168612,COc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c(OC)c1OC,0,0.2978561,10012 -168627,O=C(NCC1CCCN(Cc2cccc(F)c2)C1)c1cccc2ccccc12,0,0.23420645,13952 -168636,COc1ccc(CC(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)cc1,0,0.25264323,12714 -168655,CC(C)CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.1520631,19841 -168694,COc1ccc(-c2csc(NC(C)c3nc4cc(C(F)(F)F)ccc4n3CCOCCO)n2)cc1,0,0.4161188,5267 -168695,OCCOCCn1c(C(CO)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc21,0,0.35694662,7274 -168719,COc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)cc1,0,0.39808902,5826 -168756,O=C(O)Cn1c(=O)n(Cc2ccccc2)c2ccccc21,0,0.18730886,17299 -168775,C=CCN1C(=O)C2(OCCCO2)c2cc(CCCC)ccc21,0,0.29326862,10274 -168778,CCCc1c(C)nc(N2CCN(c3ccccc3OC)CC2)[nH]c1=O,0,0.31575355,9037 -168790,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.6449479,1205 -168807,CCOc1cccc2cc(C(=O)Oc3ccc(OC)cc3)c(=O)oc12,0,0.47480297,3767 -168808,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(C(F)(F)F)ccc2n1CCCO,0,0.48377243,3549 -168815,OCCCn1c(CCNc2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.32639694,8534 -168836,Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1,0,0.21022858,15605 -168847,CCSCc1nc(N)nc(NCCc2ccccc2)n1,0,0.30539176,9586 -168851,O=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.14787447,20110 -168853,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(Br)cc3)c2c1,0,0.29393837,10244 -168873,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1[N+](=O)[O-],0,0.417173,5239 -168877,CCN(CC)C(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.38846418,6158 -168889,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,0,0.26410285,11948 -168902,COc1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.3014457,9810 -168910,Cc1ccc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1,0,0.5272227,2712 -168912,COc1ccccc1Nc1nc(C)cc(C)n1,0,0.48606044,3493 -168957,Cc1cccc(NC(=S)NCc2ccccc2)c1C,0,0.41846666,5196 -168967,COc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.569863,2077 -168968,CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CC1(Cl)Cl,0,0.2557936,12482 -168971,Fc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.24428426,13260 -168980,Fc1ccccc1NC(=S)NCc1ccccc1,0,0.459544,4100 -168982,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1,0,0.25499228,12535 -168988,COc1ccc(CNC(=S)Nc2ccccc2F)cc1,0,0.3904014,6095 -169010,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1F,0,0.3585071,7223 -169016,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.22819424,14366 -169024,COc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.42599913,4964 -169028,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.12990062,21304 -169030,Cc1ccc(C)c(C(=O)Nc2ccncc2)c1,0,0.3279622,8458 -169047,O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.21279502,15406 -169069,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccc2F)CC1,0,0.4043996,5631 -169070,Cc1ccc(/C(N)=N/OC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.3853902,6280 -169073,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6161496,1501 -169078,O=C1CC(c2ccccc2Cl)CC(O)=C1C=NCCCO,0,0.24183567,13429 -169080,NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.12229522,21790 -169091,O=C(NN=C1CCCC1)c1ccc(O)cc1,0,0.428465,4888 -169112,O=C(N/N=C/c1cc(Br)cs1)C(O)c1ccccc1,0,0.37883607,6497 -169121,Cc1cc(C(=O)NC(C)CCc2ccccc2)ccc1[N+](=O)[O-],0,0.29573172,10134 -169140,CCOc1ccc(NC(=O)CCC(=O)c2ccc(OC)cc2)cc1,0,0.27350983,11383 -169152,c1ccc2c(CN3CCOCC3)c[nH]c2c1,0,0.26425242,11936 -169154,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)Cc1ccccc1,0,0.17828867,17971 -169157,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2c(F)cccc2F)cc1,0,0.6325444,1335 -169164,O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1F,0,0.28914055,10486 -169174,CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1,0,0.2725338,11435 -169215,CCN1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.25393814,12617 -169224,O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.46494982,3993 -169237,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.099459276,22925 -169242,CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.42802134,4904 -169258,Cc1ccc(C(=O)Nc2ccncc2)c(Cl)c1,0,0.33785537,8004 -169264,CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.3087534,9414 -169270,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1Br,0,0.12449233,21642 -169284,Cc1ccnc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1,0,0.27316839,11404 -169289,CCn1c(/N=C/c2ccccc2O)nc2ccccc21,0,0.7630961,406 -169320,N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)NCc1ccccc1,0,0.3681366,6859 -169321,CCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1,0,0.52170455,2806 -169336,CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.48696104,3472 -169350,CC(C)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.16094594,19211 -169384,CC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.3901517,6100 -169385,CCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.21402022,15325 -169391,CC(NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1,0,0.2155142,15228 -169416,Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.614518,1516 -169425,O=C(Nc1ccc(F)cc1)c1cccc2ccccc12,0,0.42550036,4975 -169432,COC(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.13103777,21209 -169439,O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ccccc1,0,0.39487338,5935 -169454,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(N)(=O)=O,0,0.3414412,7862 -169464,COc1cccc(OCC(=O)Nc2ccncc2)c1,0,0.22508907,14569 -169467,CCC1SC(=Nc2cccc(C)c2)NC1=O,0,0.27420664,11354 -169493,COc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.34674627,7643 -169507,O=S(=O)(Cc1ccccc1)NCCc1ccc(F)cc1,0,0.2614046,12119 -169515,Cc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O,0,0.22114089,14855 -169518,Cc1ccc(NC(=O)CN2CCOCC2)cc1C,0,0.14321925,20440 -169519,NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.36856073,6844 -169542,Cc1cccc(OCC(=O)N2CCc3ccccc3C2)c1,0,0.15162484,19864 -169545,COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.09066831,23244 -169548,Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1,0,0.13548006,20931 -169554,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(F)(F)F,0,0.37063786,6770 -169567,COc1ccccc1CC(=O)Nc1cc(C)ccn1,0,0.32894427,8416 -169573,Cn1c(O)c(C=Nc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.20045042,16317 -169595,CC1CC(=O)N(c2ccc(C(C)C)cc2)C(=O)C1,0,0.27398914,11363 -169598,CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1,0,0.47823465,3692 -169605,Cc1ccc(CNc2nc3ccccc3n2C)o1,0,0.29589877,10119 -169612,CCC(=O)c1ccc(OC(=O)Cc2ccc(OC)cc2)cc1,0,0.23520122,13885 -169613,Cc1cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)ccc1Cl,0,0.18700236,17331 -169619,CCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.20498979,15986 -169627,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.12865266,21381 -169628,O=C1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccccc1,0,0.2529574,12694 -169631,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OC)c(OC)c2)cc1,0,0.34873796,7570 -169637,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCOC,0,0.233367,14000 -169647,COc1cccc(OC)c1/C=C/C(=O)NC1CCCCC1,0,0.46208262,4054 -169658,COc1ccc(CNC(=O)CCCC(=O)Nc2cccc(Br)c2)cc1,0,0.20924954,15685 -169675,Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,0,0.30041608,9869 -169679,Cc1cc(C)c(S(=O)(=O)Nc2nccs2)c(C)c1,0,0.42361367,5038 -169701,COc1ccccc1CC(=O)NCCc1ccccc1,0,0.19303554,16871 -169718,O=S(=O)(NCc1cccnc1)c1ccc(Cl)cc1,0,0.229204,14296 -169719,CCCCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.12678863,21510 -169725,CCOc1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.21161324,15509 -169731,COC(C(=O)Nc1ccc(NC(=O)C(OC)c2ccccc2)cc1)c1ccccc1,0,0.29409733,10230 -169740,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.19061941,17064 -169762,CCN(CC)CCCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.4190006,5180 -169763,COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)cc1OC,0,0.15987936,19285 -169772,COc1ccc(CC(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.21222498,15455 -169776,CC(=O)c1ccc(OC(=O)Cc2cccc3ccccc23)cc1,0,0.26548824,11861 -169792,O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2F)c1,0,0.14873894,20049 -169793,O=C1c2ccccc2C(=O)N1C1CCCCC1,0,0.19448628,16758 -169804,Cc1nc2ccc(Br)cc2c2c1CC(CBr)O2,0,0.52270645,2794 -169807,COc1ccc(N2Cc3ccccc3C2=O)cc1,0,0.540381,2477 -169813,CC1=C([N+](=O)[O-])C(c2ccccc2Cl)NC(=O)N1,0,0.39434463,5955 -169821,O=C(Nc1nccs1)c1ccc(Br)cc1,1,0.30856875,9422 -169855,CC(C)CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.3152202,9065 -169857,CC(O)c1nc2ccccc2n1Cc1ccccc1,0,0.3908239,6075 -169872,O=C(CCc1ccccc1)NCCc1ccc(F)cc1,0,0.16600059,18820 -169874,CCCOC(c1ccccc1)(c1ccc(C(F)(F)F)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.6186561,1475 -169878,O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(C(F)(F)F)c1,0,0.08121286,23539 -169879,Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3,0,0.47098255,3854 -169899,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0.19158539,16992 -169902,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1F,0,0.18635212,17378 -169915,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16932952,18581 -169923,CCOC(=O)CN1C(=O)CC(c2ccccc2)C1=O,0,0.18983486,17122 -169936,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.21138467,15525 -169954,CN(C)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.30978358,9364 -169967,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cccc(C)c1,0,0.40704298,5561 -169969,Cc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1,0,0.23029739,14221 -169988,COc1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.25334895,12661 -170004,O=C(NCCCO)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.15217859,19836 -170016,Cc1ccccc1NC(=O)C1C2CCCCC21,0,0.20920956,15690 -170017,S=C(NCCCN1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.30358574,9686 -170028,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(O)cc1,0,0.3895614,6122 -170042,NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1,0,0.61929476,1468 -170050,COc1ccc(CNC(=O)CSc2nc3ccccc3n2C(C)=O)cc1,0,0.21697995,15126 -170051,COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.35971114,7174 -170054,C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27701202,11181 -170057,Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1,0,0.2481489,13005 -170077,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.25222892,12744 -170078,Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1,0,0.77213645,373 -170087,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2OC)n1,1,0.42316422,5056 -170090,O=C(Cc1cccc2ccccc12)Nc1ccc(Br)cc1C(=O)O,0,0.21170782,15503 -170095,COc1ccc(NC(=O)NC(=O)c2ccccc2)cc1,0,0.32377592,8660 -170108,CC(CCN1CCN(CCO)CC1)c1ccccc1,0,0.23542519,13877 -170121,CCC1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1,0,0.2904486,10404 -170147,O=C(Cc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1,0,0.33350044,8209 -170159,CSc1ccc(CN2CCCN(C)CC2)cc1,0,0.22596717,14507 -170169,c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1,0,0.3857936,6264 -170176,CSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.49884823,3220 -170177,Fc1ccc(CNCCc2ccc3c(c2)OCO3)cc1,0,0.26204365,12075 -170197,Brc1ccccc1CNCCc1ccc2c(c1)OCO2,0,0.28158897,10911 -170201,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.23064914,14199 -170205,COc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1,0,0.48925868,3419 -170213,COc1ccc(CN2C(=O)c3ccccc3C2OC)cc1,0,0.46131018,4074 -170214,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.4165109,5254 -170225,Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1,0,0.65474755,1114 -170239,Cc1cc(=O)[nH]c(Nc2cccc(F)c2)n1,0,0.4060823,5579 -170241,CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1,0,0.48689327,3473 -170251,Cc1cc2ncn(S(=O)(=O)c3ccc(F)cc3)c2cc1C,0,0.5061583,3073 -170252,COc1cccc(C(=S)N2CCCC2)c1OC,0,0.2795922,11008 -170256,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)c(OC)c1,0,0.48063934,3632 -170267,CSc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.50425106,3116 -170287,C=CCn1nc(-c2ccccc2)cc1C(=O)OCC,0,0.388932,6143 -170290,COc1ccccc1CNC(=O)c1ccncc1,0,0.19583444,16667 -170306,Cc1ccnc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.5486874,2339 -170323,COc1ccc(N=C(C)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.36415878,7013 -170326,CC(=O)c1c(C)n(CCc2ccc(Cl)cc2)c2ccc(O)cc12,0,0.40214062,5696 -170331,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.13160801,21171 -170346,O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1cccc([N+](=O)[O-])c1,0,0.3773736,6535 -170357,COc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1,0,0.65476155,1113 -170358,CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C,0,0.7250395,591 -170362,O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.31784436,8942 -170366,C=CCOc1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.23586181,13853 -170368,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.13434727,21000 -170413,CCOc1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1,0,0.4963645,3271 -170418,Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1Cl,0,0.24944352,12912 -170436,CC(CC(=O)Nc1nccs1)c1ccccc1,0,0.28776136,10557 -170447,COc1ccc(/C=N/Nc2nncn2N)cc1Br,0,0.34348285,7784 -170450,CC1=C(C)CC(C(=O)Nc2nc(C)cs2)C(C(=O)O)C1,0,0.1837085,17555 -170465,COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.37336028,6668 -170478,COc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.41685566,5245 -170484,Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F,0,0.2790689,11043 -170486,Cc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(C)cc3)cc(C(=O)O)c2)cc1,0,0.09234017,23184 -170488,Cc1ccc(OCC(=O)Nc2ccccc2C(N)=O)cc1,0,0.23176612,14124 -170503,COc1cc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.5137158,2922 -170507,O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccccc2F)s1,0,0.32794395,8461 -170510,Cc1nc2ccccc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1,0,0.22127892,14846 -170512,CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1ccccc1Cl,0,0.24524015,13182 -170518,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1,0,0.20328225,16104 -170520,O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1,0,0.25162727,12781 -170524,O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1,0,0.568136,2105 -170544,CC(C)c1ccc(NC(=O)COc2ccccc2)cc1,0,0.24539092,13169 -170568,CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(C(=O)O)cc1,0,0.30227903,9760 -170570,Cc1ccc(N2CCN(CC(O)COc3ccccc3)CC2)cc1,0,0.14028001,20625 -170580,OCCc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.47452363,3779 -170583,O=C(O)CC(NC(=O)Cc1ccccc1)c1ccccc1,0,0.1571811,19453 -170584,Oc1ccc(Cl)cc1N=Nc1ccccc1,0,0.5963862,1732 -170585,Cc1c(C(c2ccccc2Br)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.1327797,21089 -170594,O=C(NNC(=O)c1ccc(F)cc1)c1ccncc1,0,0.25087875,12819 -170605,O=C(Nn1cnnc1)c1ccc(Cl)c(Cl)c1,0,0.2580749,12346 -170609,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(Br)cc1,0,0.42193136,5093 -170616,COc1ccccc1CNC(=O)COc1ccc(C)cc1,0,0.30274513,9733 -170624,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,0,0.16535775,18863 -170636,COCCCNc1nc(CC(C)C)nc2c1nnn2Cc1ccccc1,0,0.37574267,6595 -170637,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(C)cc2C)CC1,0,0.31663123,8994 -170661,S=C(NCCNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.41655022,5253 -170688,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)c1ccccc1,0,0.3502955,7515 -170693,O=C(O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1096223,22442 -170702,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.24330924,13330 -170707,CC1=C(C(=O)OC2CCCC(C)C2)C(c2ccccc2)NC(=O)N1,0,0.1985,16464 -170717,Cc1cc(N)ccc1-c1cc2ccccc2oc1=O,0,0.7616339,412 -170722,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1,0,0.39544672,5917 -170730,O=C(NCc1ccco1)c1ccc([N+](=O)[O-])cc1Cl,0,0.2396595,13588 -170738,Fc1ccc(Br)cc1/C=N/N1CCN(c2ccccc2)CC1,0,0.29257205,10305 -170743,Cc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.33172992,8290 -170745,O=C(CN1CCCCC1)N/N=C/c1ccc(Cl)cc1,0,0.38348582,6338 -170749,O=C(N/N=C/c1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.6982904,760 -170754,CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.19328447,16855 -170769,CC(=O)Oc1ccc2nc(/C=C/c3ccc(C=O)cc3)oc(=O)c2c1,0,0.7563021,430 -170780,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1,0,0.19943784,16397 -170802,Cn1c(COc2ccccc2)nc2ccccc21,0,0.39051852,6089 -170818,Clc1nc(-c2ccccc2)c2ccccc2n1,0,0.64759755,1179 -170824,CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.12779918,21438 -170858,C=CCn1c(C)nc2c(cnn2-c2ccccc2)c1=O,0,0.3768314,6553 -170864,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1,0,0.5168443,2887 -170878,Cc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.09322126,23161 -170884,CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.23757568,13733 -170891,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1OC,0,0.326321,8538 -170900,COc1ccccc1N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.21522412,15253 -170939,CCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.362573,7077 -170944,CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.295916,10116 -170946,CCC(=O)Nc1c(-c2ccc(C)cc2)nc2ccc(C)cn12,0,0.58458036,1876 -170950,S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1,0,0.34674627,7644 -170970,COc1ccc(OC)c(S(=O)(=O)n2ccc(C)n2)c1,0,0.2907988,10385 -170979,COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1OC(C)=O,0,0.34215257,7835 -170982,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.28163263,10908 -170989,CC1=N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)O1,0,0.48849466,3435 -170995,COC(=O)c1cc(C(=O)Nn2cnnc2)cc([N+](=O)[O-])c1,0,0.27996826,10992 -171017,S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.21969652,14953 -171022,Cc1cc(=O)oc2c(C)c3occc3cc12,0,0.43189237,4792 -171036,COc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.35530865,7334 -171042,CCOc1ccc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)cc1,0,0.780039,338 -171049,CCN(CC)CCCN(C(=O)c1ccccc1C)c1nc(-c2ccc(OC)cc2)cs1,0,0.5699267,2075 -171050,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.168628,18632 -171051,O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.58458585,1875 -171059,Cc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1,0,0.27867097,11071 -171082,CC(=O)Nc1ccc(S(=O)(=O)N(C#N)c2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.4824227,3584 -171112,N#CC1(N2CCN(C(=O)c3ccccc3)CC2)CCCCC1,0,0.25878173,12298 -171114,C=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1,0,0.24095352,13510 -171119,CCC(CC)c1nnc(NC(=O)CCc2ccc(OC)cc2)s1,0,0.22956862,14280 -171124,CS(=O)(=O)N1CCCC(C(=O)Nc2c(F)cccc2F)C1,0,0.17804365,17987 -171130,COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1OC,0,0.24432348,13255 -171134,CCCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1,0,0.3067705,9517 -171142,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.218745,15015 -171143,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OC)cc1C,0,0.40932995,5498 -171144,Cc1ccc(S(=O)(=O)N2CCCC2=O)c(C)c1N(C)S(C)(=O)=O,0,0.19564803,16682 -171151,COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.13183233,21151 -171153,COc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12,0,0.4782172,3694 -171165,CCC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12,0,0.2524936,12728 -171178,COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.1268723,21503 -171190,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1,0,0.53058475,2662 -171204,Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)(C)C,0,0.25612646,12460 -171210,Cc1cc(C)n2nc(-c3ccc(Br)cc3)cc2n1,0,0.5446407,2399 -171211,O=S(=O)(c1ccc(F)cc1)N1CCCC1,0,0.19851087,16463 -171218,CCOCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.10449042,22688 -171221,C=CCOCC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15991093,19283 -171230,O=C(O)Cn1c(Cc2ccccc2)nc2ccccc21,0,0.26465228,11911 -171250,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)c1,0,0.14100665,20584 -171269,Cc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)o1,0,0.23241623,14076 -171283,CN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,0,0.37577006,6593 -171309,COc1ccc(CNc2nnnn2C)cc1,0,0.18340272,17578 -171323,CCc1ccc(S(=O)(=O)Nc2ccncc2)cc1,0,0.31432575,9114 -171334,Cc1cccc(CC2CC(=O)N(c3ccc(C)cc3Br)C2=O)c1,0,0.23839904,13672 -171344,COc1ccccc1N1C(=O)C(Cl)=C(N2CCCC2)C1=O,0,0.4129511,5382 -171358,Cn1nnnc1NCc1ccccc1F,0,0.16534123,18868 -171374,Cc1nnc(SCCC(=O)Nc2ccccc2Cl)o1,0,0.075615965,23705 -171379,CCc1cccc(C)c1N=Cc1c(O)c2ccccc2oc1=O,0,0.6822721,881 -171400,CCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21,0,0.7535867,436 -171402,CCn1c(CNC(=O)c2ccccc2Cl)cc2ccccc21,0,0.33680984,8049 -171428,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1,0,0.25254422,12723 -171433,CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c12,0,0.5090791,3015 -171440,COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)NC(C)c2ccccc2)c1,0,0.19895871,16435 -171443,CCN(CC)Cc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,0,0.40997812,5477 -171453,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.17598085,18132 -171456,Nc1cc(N)nc(SCCc2ccccc2)n1,0,0.27500197,11300 -171464,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN3CCOCC3)c2c1,0,0.18930392,17157 -171481,CCc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.23300332,14030 -171484,Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.28847143,10525 -171491,COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.9338636,23 -171500,Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1,0,0.5694339,2087 -171502,COc1cc2c(cc1OC)C(c1ccccc1O)NCC2,0,0.58248866,1906 -171503,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.24559438,13156 -171520,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1,0,0.17526475,18179 -171536,Cc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.3171083,8974 -171538,Cc1ccccc1N=Nc1c(O)n(C)c2ccccc12,0,0.61382586,1522 -171539,Cc1oc2ccc(O)cc2c1C(=O)c1ccccc1,0,0.5894395,1822 -171570,COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1Cl,0,0.19011395,17098 -171622,COc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.584373,1879 -171625,CCOc1ccccc1N=Cc1c(O)c2ccccc2oc1=O,0,0.7368159,526 -171645,O=CN1N=C(c2ccccc2)CC1c1ccc(Cl)cc1,0,0.70867276,698 -171648,CCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.3065178,9529 -171663,CN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.36241817,7082 -171668,Cc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1C,0,0.7736216,363 -171673,CC(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.16778047,18699 -171680,Cc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)c(C)c1,0,0.24380477,13296 -171681,Cc1ccccc1Cn1c(NC2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25199786,12759 -171683,COc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1,0,0.4158332,5277 -171710,COc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.28041625,10973 -171720,COC(=O)c1cc(N=Cc2c(O)c3ccccc3oc2=O)cc(C(=O)OC)c1,0,0.53786385,2537 -171726,CC(C)CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.16191429,19133 -171739,CCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.48062408,3633 -171742,CCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.13226736,21121 -171744,COc1ccc(N2CCN(C(=O)Cc3ccc(C)cc3)CC2)cc1,0,0.26919785,11614 -171749,CCC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.2232616,14696 -171759,CCCCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.37582722,6590 -171775,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1,0,0.57567483,1988 -171780,CC(C)c1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.54298955,2436 -171790,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1OC,0,0.07567538,23703 -171795,CC1(C)CC(NC(=O)c2ccc(Cl)cc2)CC(C)(C)N1,0,0.2872379,10590 -171798,Cc1cc(NC(=O)Nc2ccccc2Cl)no1,0,0.20760034,15800 -171799,Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.14902773,20027 -171817,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.28635043,10630 -171818,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1Cl,0,0.34213635,7838 -171825,Cc1cc(C)nc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1,0,0.42803118,4903 -171832,CC1(C(=O)N2CCOCC2)CCCCC1,0,0.20487256,15996 -171853,CCOc1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.7040209,724 -171866,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccccc1,0,0.30262443,9744 -171880,Cc1ccccc1NC(=O)COc1ccccc1C,0,0.233054,14026 -171888,COc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.12559626,21574 -171898,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)cc1,0,0.2705571,11547 -171918,COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1OC,0,0.48142293,3613 -171923,Nc1cc(N)nc(SCc2cccc(F)c2)n1,0,0.1890364,17173 -171928,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)c(OC)c1,0,0.4102496,5465 -171959,Cc1ccnc(Nc2nc(-c3ccc(O)cc3)cs2)c1,0,0.5985561,1708 -171984,Cc1cccc(NC(=O)CN2CCOCC2)c1C,0,0.1288657,21363 -171995,O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1,0,0.21458815,15296 -171996,CC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.4524963,4275 -172006,Cc1cccc(N=C2C(=O)Nc3c(Cl)cccc32)c1,0,0.71443444,653 -172020,COCC(=O)Nc1cc(C)cn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.16653788,18786 -172033,CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C,0,0.20609602,15908 -172037,Cc1cc(NS(C)(=O)=O)c(=O)n(Cc2c(F)cccc2Cl)c1,0,0.1451938,20310 -172046,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1C,0,0.24054892,13531 -172048,Cc1cccc(-n2c(C)nc3ccc(Cl)cc3c2=O)c1,0,0.4872777,3462 -172063,Cc1cc(NC(=O)c2cccnc2)ccc1Br,0,0.29148778,10350 -172067,CCCCOc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)cc1,0,0.6002753,1691 -172081,C=CCOc1ccccc1/C=N/n1nnnc1N,0,0.47799525,3700 -172099,CCCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.3650486,6969 -172127,COc1cccc(Cn2cccc(NC(=O)NCc3ccccc3)c2=O)c1,0,0.3041632,9650 -172131,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(F)cc1,0,0.32749152,8479 -172132,CC(C)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.45700687,4153 -172136,CC(C)OCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.17964248,17866 -172147,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.13701288,20828 -172163,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.16280502,19058 -172178,CCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1,0,0.40036625,5746 -172196,Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.401865,5704 -172201,CCC(C)(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.11613813,22113 -172202,Cc1ccccc1C1NC(=O)c2ccccc2O1,0,0.5155113,2907 -172214,O=Cc1c(NCc2ccc(F)cc2)c2ccccc2[nH]c1=O,0,0.58198184,1913 -172222,CC(C)(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,0,0.16721515,18743 -172223,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(Cl)c(Cl)c1,0,0.12670791,21513 -172226,COc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1,0,0.58538187,1866 -172227,C=CCOc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.4385578,4606 -172228,COC(=O)c1ccc2ccccc2c1OC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.26067773,12169 -172233,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.2740773,11358 -172262,O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21,0,0.19484308,16729 -172266,CC1CCCN(C(=O)Cc2cccc3ccccc23)C1,0,0.11205778,22334 -172282,C=CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O,0,0.24199328,13418 -172294,O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1,0,0.63954115,1266 -172307,CN(C)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.1777811,18004 -172317,COC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.29366267,10259 -172323,C=CCc1cccc(CNc2cnc3ccccc3c2)c1O,0,0.60266876,1664 -172334,COc1cccc(CNc2nnnn2C)c1,0,0.14163126,20540 -172362,O=C(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19611242,16646 -172363,COc1cc(-c2nc3c4ccccc4nc(=S)n3[nH]2)cc(OC)c1OC,0,0.7988695,267 -172371,Cc1cc(Cl)ccc1NC(=O)CN1CCCC1,0,0.1329568,21076 -172390,COCCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O,0,0.13588962,20906 -172392,Cc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1,0,0.15339173,19738 -172412,Cc1ccc(C)c(NC(=O)C(CC(=O)O)Cc2ccccc2)c1,0,0.17352831,18278 -172413,COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(O)cc1,0,0.551611,2306 -172419,C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.28038368,10975 -172423,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.24474867,13227 -172430,COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.61080277,1561 -172451,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)cccc1C,0,0.2310476,14179 -172462,COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.7274383,577 -172484,COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.48853123,3434 -172504,COc1cc2c(cc1OC)C(c1ccccc1C)CC(=O)N2,0,0.7489913,458 -172519,CCOCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.19138685,17007 -172521,OC1(c2ccc(F)cc2)CCN(Cc2cccnc2)CC1,0,0.1415047,20552 -172530,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1[N+](=O)[O-],0,0.502194,3161 -172533,CCc1c(C)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.07335578,23761 -172556,C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.29231477,10317 -172558,C=CCOC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.16296677,19041 -172586,O=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.16120213,19197 -172595,C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.14989738,19965 -172616,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.18762119,17274 -172622,C#CCNC(=O)C1=C[C@H](C(C)(C)C)C[C@H](OCCCCO)O1,0,0.17102309,18460 -172624,C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCCCCO)C1,0,0.2833508,10807 -172649,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(=O)OC)cc12,0,0.46908543,3902 -172650,CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.5482823,2347 -172653,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.28472045,10726 -172655,COc1ccc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1,0,0.6752934,926 -172657,O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1,0,0.21458815,15297 -172660,N#CCN(CC#N)C(=O)C1c2ccccc2Oc2ccccc21,0,0.40810856,5523 -172667,COC(=O)c1cn(C(=O)c2ccc(F)cc2)c2ccccc12,0,0.37900499,6494 -172668,C#CCOC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.26706606,11754 -172671,CN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O,0,0.17728843,18036 -172701,C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1,0,0.42782733,4911 -172711,Fc1ccc(CNc2ccccn2)cc1,0,0.31184837,9254 -172720,O=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1,0,0.54854226,2342 -172722,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1CCCO1,0,0.2292031,14297 -172748,COc1cc(OC)c(-c2nc(-c3ccncc3)no2)cc1OC,0,0.3029411,9715 -172756,COc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.22015758,14923 -172771,O=C(Nc1ccccc1C(=O)O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.1805729,17802 -172775,COc1cccc2cc(C(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.2622541,12065 -172779,COc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1OC,0,0.4135754,5350 -172794,COc1ccc(C)cc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1,0,0.28412804,10760 -172846,COc1ccc(Nc2nc(C)cc(C)c2C#N)c(OC)c1,0,0.73381954,544 -172862,CCOc1ccc(N2C(=O)C3C(c4ccc(OC)cc4OC)NC(CCSC)(C(=O)OC)C3C2=O)cc1,0,0.2438245,13293 -172873,O=C(CCl)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.8872621,78 -172887,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1,0,0.15205148,19842 -172888,CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OC,0,0.4248888,4999 -172890,CCC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,0,0.2503371,12854 -172891,Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl,0,0.5193456,2847 -172895,COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O,0,0.45827162,4123 -172907,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c1C,0,0.39025015,6097 -172913,Cc1nc2ccccc2n1C(C)c1ccccc1,0,0.32726678,8488 -172942,COc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.22678585,14459 -172943,COC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.41177306,5429 -172945,Cn1c(O)c(N=Nc2ccccc2[N+](=O)[O-])c2ccccc21,0,0.6279812,1385 -172962,COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCO2,0,0.4885334,3433 -172969,CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.34250098,7819 -172970,Cc1ccccc1OCCn1c(=S)[nH]c2ccccc21,0,0.34639543,7667 -172978,CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.34350488,7783 -172981,COc1ccc(Br)cc1S(=O)(=O)NCc1ccccn1,0,0.26284882,12026 -172984,Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1,0,0.6623521,1034 -172986,CCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.37227693,6704 -172997,COc1ccc(Cl)cc1C(=O)n1cnc2ccccc21,0,0.44586608,4436 -173010,COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cn1,0,0.3581677,7232 -173014,CCn1nccc1C(=O)Nc1cccc(C)c1C,0,0.2606931,12167 -173029,COc1ccc(-n2ncc3c(=O)n(CC(C)=O)cnc32)cc1,0,0.20072736,16301 -173066,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1,0,0.150841,19904 -173108,COc1cc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc(OC)c1OC,0,0.53467274,2593 -173112,Cc1ccc2nc(N3CCOCC3)c(C=O)cc2c1,0,0.4762528,3742 -173113,c1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.4289919,4872 -173114,Cc1ccnc(Nc2nc(-c3ccc(F)cc3)cs2)c1,0,0.5382774,2526 -173123,CCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,0,0.29205787,10326 -173138,Cc1cccc(Nc2nc(-c3ccc(F)cc3)cs2)n1,0,0.5397643,2490 -173140,CC1(C(=O)O)CCC(C(=O)Nc2ccc(F)cc2)C1(C)C,0,0.09772635,22998 -173150,Cc1cc(C)c(C(=O)NCCCN2CCOCC2)c(C)c1,0,0.28969768,10444 -173164,COCCCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O,0,0.15072832,19907 -173165,C=CCn1c(=O)c(C(=O)NC2CC2)c(O)c2cc(OC)c(OC)cc21,0,0.49550158,3283 -173184,CCCc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5070427,3061 -173199,CNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.28337458,10803 -173203,COc1ccccc1-c1c(C(F)(F)F)oc2c(CN(C)C)c(O)ccc2c1=O,0,0.5839259,1882 -173204,Cc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1,0,0.5669653,2124 -173220,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c(C#N)c1C,0,0.3911541,6062 -173234,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)n1,0,0.30842844,9430 -173245,CC1(C)CC(NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)N1,0,0.32680753,8509 -173260,C=CCNc1nc(NCc2ccccc2)nc(OCC)n1,0,0.3629835,7062 -173286,Nc1cccc(NC(=O)c2ccco2)c1,0,0.23062617,14200 -173294,Cc1ccccc1C(=O)Nn1cnnc1,0,0.25521967,12516 -173295,CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.21525903,15251 -173311,CCCC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O,1,0.9390156,20 -173327,Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1,0,0.41985285,5161 -173342,COc1ccc(OCCn2cnc3ccccc32)cc1,0,0.29886928,9946 -173359,COCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O,0,0.15829255,19383 -173361,COCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O,0,0.24935028,12921 -173373,CCCCOCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.18906006,17171 -173376,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(F)c1,0,0.37722027,6540 -173380,Cc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.26169413,12106 -173386,Cc1ccccc1Cn1c(=O)n(C)c(=O)c2sccc21,0,0.32668287,8515 -173394,COCCCn1c(=O)c2sccc2n(Cc2ccc(C)cc2)c1=O,0,0.22538747,14549 -173398,COCCCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O,0,0.33001718,8366 -173402,COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,0,0.5091549,3014 -173409,Cc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1,0,0.35319978,7407 -173422,CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.45036426,4325 -173436,Cc1ccccc1NC(=O)c1ccco1,0,0.267987,11686 -173446,N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.3446394,7743 -173449,COCCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.48272124,3574 -173452,COC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.4441208,4479 -173486,O=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccccc1Cl,0,0.745073,478 -173489,CC(=O)Oc1cccc(Nc2ncnc3ccccc23)c1,0,0.4504232,4322 -173493,O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1,0,0.33613673,8076 -173511,Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1,0,0.5931949,1771 -173516,COc1cc(F)ccc1S(=O)(=O)NCc1cccnc1,0,0.30617028,9543 -173523,CC(=O)c1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.27910966,11039 -173532,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCc1ccco1,0,0.125704,21565 -173547,C=CCN1C(=O)C2(OCCCO2)c2ccccc21,0,0.21074893,15574 -173548,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)c1C,0,0.23501293,13898 -173549,COc1ccccc1CNC(=O)c1cccnc1,0,0.17134213,18442 -173555,Cc1cccc(C(=O)Nc2cccnc2Cl)c1,0,0.29935125,9936 -173568,CCOc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.4130823,5375 -173589,COc1cc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O,0,0.36732548,6883 -173597,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.53400815,2605 -173606,CCOC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.4794252,3664 -173611,CCOC(=O)c1cnc2c(CC)cccc2c1NCCCN1CCOCC1,0,0.33709258,8036 -173629,N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.4095756,5491 -173633,O=C(Cn1cnc([N+](=O)[O-])n1)c1ccccc1,0,0.32836998,8441 -173645,Cc1ccc(C2N(C)C(=O)c3ccccc3N2C)cc1,0,0.49412337,3313 -173646,CCn1nccc1C(=O)Nc1ccccc1OC,0,0.27099726,11520 -173652,Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O,0,0.41195583,5419 -173668,COc1cccc(NC(=O)Nc2nc(SC(C)(C)C)ns2)c1,0,0.3147992,9082 -173671,CC(C)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.39929992,5779 -173682,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.18617904,17387 -173687,COc1cc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC,0,0.54052395,2473 -173706,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(C)c4)C3)n2)cc1,0,0.26880184,11640 -173709,Cn1c(-c2cccc(Br)c2)cnc1NCc1ccccc1O,0,0.2026795,16151 -173720,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.33516005,8124 -173723,Cc1cc(Nc2cccc(Cl)c2Cl)n2ncnc2n1,0,0.43610144,4685 -173734,Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C,0,0.16439435,18937 -173737,Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21,0,0.15532717,19583 -173746,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.23749733,13743 -173747,CCc1nc(C)cn1S(=O)(=O)c1ccc(Br)cc1,0,0.36831996,6850 -173756,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1,0,0.28531116,10691 -173761,CCc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.22199081,14789 -173764,CCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.36461022,6999 -173767,O=C(c1cc(F)c(F)cc1Cl)N1CCCc2ccccc21,0,0.48476717,3528 -173769,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(O)cc3)ccc21,0,0.4013009,5718 -173792,CCc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.27372637,11373 -173818,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1,0,0.36621016,6923 -173825,Cc1cccc(OCCCCn2c(CO)nc3ccccc32)c1,0,0.44076112,4563 -173847,C#CCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.48793024,3445 -173857,CCOc1ccc(C(NC(=O)CC)c2c(O)ccc3ccccc23)cc1,1,0.71742225,636 -173866,Cn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)n(C)c1=O,0,0.25598565,12471 -173868,CC(C)CCOc1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.19368997,16826 -173890,Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCOc1ccccc1,0,0.30594116,9557 -173897,O=C(O)CC/C(=N\NC(=O)c1ccncc1)c1ccccc1,0,0.30872115,9415 -173902,O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1,0,0.369755,6802 -173905,CCNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.2836138,10795 -173917,CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.15368305,19713 -173922,CCN(CC)CCCNc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.5382495,2529 -173931,COc1c([N+](=O)[O-])cc(C(=O)NNC(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.52478164,2754 -173944,CC(CN)(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.41877484,5190 -173945,Cc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1,0,0.4477796,4383 -173947,Cc1nnc(NCc2ccccc2)c2ccccc12,0,0.48594376,3496 -173952,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.5723623,2036 -173961,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,0,0.18206823,17688 -173963,O=C(c1cccc(Cl)c1)N1CCCc2ccccc21,0,0.34359273,7776 -173971,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,0,0.19193876,16967 -174023,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.5356454,2572 -174025,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1,0,0.3105697,9317 -174026,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.385624,6271 -174028,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(Cl)cccc1Cl,0,0.5534278,2279 -174030,Cc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1C,0,0.16438283,18938 -174079,CN(C(=O)c1cccc(C(=O)N(C)c2ccccc2)c1)c1ccccc1,0,0.3906411,6082 -174084,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl,0,0.6186975,1474 -174092,O=C1NC(c2ccc(Br)cc2)Oc2ccccc21,0,0.49452642,3304 -174104,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.47637936,3738 -174116,Cc1ccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.32144776,8763 -174135,COc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1,0,0.62727815,1393 -174142,COc1cc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc(OC)c1OC,0,0.6384995,1277 -174149,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)n1,0,0.3639171,7026 -174188,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.1971429,16569 -174206,Cc1ccc(NC(=S)NCc2ccccc2)c(C)c1,0,0.32055146,8807 -174216,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,1,0.065774255,23889 -174283,COC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.20754795,15803 -174292,Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1,0,0.61100435,1557 -174300,COC(=O)CN(C#N)c1nc(NCc2ccccc2)nc(OC)n1,0,0.47464404,3775 -174317,Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1,0,0.41277322,5392 -174325,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1F,0,0.6053115,1621 -174342,CCOc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.31102523,9292 -174345,COc1ccc(Cc2nnc(NC(=O)c3ccccc3)s2)cc1OC,0,0.35464507,7356 -174348,NC(=O)CC(c1ccccc1)c1ccc2c(c1)OCO2,0,0.15612367,19531 -174351,COc1ccc(CNc2nccs2)cc1OC,0,0.23999082,13558 -174364,Cc1cccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)c1,0,0.18664359,17356 -174374,COc1cccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)c1,0,0.10726878,22564 -174375,Cc1cc2ncn(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)c2cc1C,0,0.53915673,2510 -174385,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.23419777,13953 -174398,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(N)=O)cc12,0,0.18685271,17342 -174400,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.48476672,3529 -174412,CCOc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)sc2c1,0,0.34491265,7729 -174440,COc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.45254517,4272 -174442,CC(C)Nc1nc(Cl)nc(NC2CCCCC2)n1,0,0.20457722,16019 -174450,CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.640511,1256 -174451,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(Cl)cc1,0,0.29209554,10323 -174458,CCOc1ccc(-n2nc3ccc(NC(=O)CC)cc3n2)cc1,0,0.59290177,1777 -174481,CC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.29562303,10143 -174487,CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1,0,0.35411555,7373 -174497,COc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)O)c2C#N)cc1,0,0.77068335,380 -174503,O=C(COc1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.36396807,7023 -174504,COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1,0,0.3891598,6135 -174506,CN(C)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.24056761,13529 -174508,O=C(Nc1ccccc1)O/N=C/c1ccc(F)cc1,0,0.46442917,4007 -174513,COC(=O)c1ccc(NC(=O)CCN2CCOCC2)cc1,0,0.17090134,18468 -174518,Nc1cccc(-c2nc3ncccc3o2)c1,0,0.28955892,10455 -174522,Cc1cc(C)c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1,0,0.90823436,53 -174524,CC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.13024904,21274 -174532,COc1cc(NC(=O)CCN2CCOCC2)cc(OC)c1,0,0.20016769,16340 -174537,Cn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.36105928,7124 -174546,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.17972127,17858 -174552,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.19682787,16590 -174570,Cc1cc(S(=O)(=O)NCc2ccccn2)c(Cl)cc1Cl,0,0.18720476,17314 -174573,CCCNC(=S)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1,0,0.33507678,8131 -174576,O=C(NNc1c2ccccc2nc2ccccc12)c1ccccc1Cl,0,0.7813231,332 -174581,CC(=O)N(C)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.6441105,1213 -174592,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.28959322,10450 -174611,COc1ccccc1CNC(=O)COc1ccccc1C,0,0.26246575,12054 -174613,COc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.4733525,3801 -174616,COc1ccc(CNc2cccc(C)n2)c(O)c1,0,0.3974508,5843 -174617,C=CCn1c(NCc2ccc(OC)cc2O)nc2ccccc21,0,0.42993706,4849 -174622,COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c(OC)c1,0,0.39973718,5762 -174633,O=C(NCCc1ccc(F)cc1)C1CCCO1,0,0.18643908,17369 -174658,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O,0,0.66757643,984 -174672,Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12,0,0.47414973,3787 -174695,CC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.42447856,5008 -174704,Cn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.257342,12396 -174711,COc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.38068232,6432 -174717,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1,0,0.31710374,8975 -174729,CCCn1c(C(O)c2ccc(C)cc2)nc2ccccc21,0,0.50646025,3068 -174756,Cc1ccc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.46182495,4059 -174776,COc1cccc(/C=N\NC(=O)c2ccc(C)nc2)c1,0,0.39787593,5831 -174785,NC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.15702084,19461 -174790,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1Cl,0,0.21756427,15092 -174796,COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1,0,0.8679358,113 -174797,CCOc1ccccc1NC(=O)CN1C(=O)COc2ccccc21,0,0.17063072,18478 -174803,CCCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1,0,0.20666777,15862 -174822,COC(CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)OC,0,0.08359348,23459 -174828,COc1ccc(Nc2nc3cc(C)ccc3cc2C#N)cc1,0,0.7287619,565 -174838,CCC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.36583742,6941 -174851,O=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.24493235,13217 -174864,COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.24841315,12988 -174866,COCc1cc(C)nc(SCc2ccc(F)cc2)c1C#N,0,0.36326554,7048 -174896,O=C(NC1CC2CCCC(C1)N2Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.28205043,10888 -174904,CC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.20820129,15759 -174922,COc1cc(OC)c(C(=O)NCc2ccco2)cc1OC,0,0.23261571,14065 -174924,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(C(F)(F)F)ccc1Cl,0,0.09663751,23044 -174932,NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.23018596,14232 -174938,COc1ccc(C2CC(=O)C(C=NCC(C)C)=C(O)C2)cc1,0,0.21987042,14940 -174950,CC(=O)Nc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.12852195,21390 -174957,CCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccccc1OC,0,0.53396565,2606 -174962,CC(C)(C)SCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.22112776,14856 -174982,COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(C)cc2)c1,0,0.3120227,9240 -174986,Cc1cc(C)cc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.13161889,21170 -174994,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)cc1,0,0.111853726,22345 -175008,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1,0,0.15357067,19724 -175021,O=S(=O)(Cc1ccccc1)Nc1ccccc1,0,0.2668225,11771 -175034,COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O,0,0.18690236,17340 -175041,Cc1ccc(NC(=O)C2=C(C(=O)O)CCCC2)cc1F,0,0.2525537,12721 -175078,CCN(CC)CCNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.6742364,937 -175089,COc1ccc(C(=O)NC2=NCCS2)c(OC)c1,0,0.24253392,13387 -175113,Cc1cc(Cl)nc(SCC(=O)c2ccccc2)n1,0,0.27371895,11374 -175115,CCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21,0,0.453913,4227 -175118,CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OCC,0,0.22601241,14503 -175124,Cc1nc2c(cc1NC(=O)C(C)(C)C)nc(C)n2Cc1ccccc1,0,0.41241723,5401 -175138,O=C1c2ccccc2CN1c1ccccc1,0,0.3941685,5963 -175151,Cc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.16670518,18777 -175192,CC(CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.21201715,15476 -175194,COc1cccc(NC(=O)c2nn(C)c(C(=O)Nc3cccc(OC)c3)c2[N+](=O)[O-])c1,0,0.43057865,4833 -175217,CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.28196743,10891 -175222,CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccc(O)c1,0,0.6625009,1031 -175223,CC(C)N(C(C)C)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.27610883,11237 -175246,Cc1ccc(OCC(=O)Oc2ccc(C)c(C)c2)cc1,0,0.31367826,9147 -175266,COc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.29868653,9956 -175272,CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19890973,16438 -175275,O=C(O)CN1C(=O)c2cccc3c(Br)ccc1c23,0,0.30614385,9546 -175276,CCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.42933542,4866 -175278,COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CCCC2)c2ccccc21,0,0.25966707,12226 -175292,COc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1O,0,0.47389433,3790 -175298,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,0,0.24820393,12999 -175302,O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.25368932,12629 -175311,CC(C)CC(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.17673711,18090 -175314,CC(NC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.32067668,8800 -175338,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)cc3OC)s2)cc1,0,0.47756556,3710 -175340,O=[N+]([O-])c1ccc(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1,0,0.29517272,10167 -175349,COCCCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.13837457,20747 -175353,CCOc1ccc(-n2c(SCC(=O)NC)nnc2-c2ccco2)cc1,0,0.24935277,12920 -175381,Cc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.31076556,9307 -175384,C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.33142135,8299 -175393,Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.27969813,11006 -175404,CCCC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.42302662,5061 -175424,Cc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.08657232,23381 -175444,O=C(Nc1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccco1,0,0.36710468,6894 -175451,Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1,0,0.6567542,1087 -175455,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NN)cc12,0,0.23496765,13899 -175456,Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1,0,0.17946492,17889 -175467,Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C,0,0.14684029,20188 -175472,O=C(NN=C1CCCC1)c1ccccc1[N+](=O)[O-],0,0.324311,8633 -175479,COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(C)=O,0,0.5459819,2381 -175482,O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1,1,0.4413402,4548 -175500,CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1Cl,0,0.1879955,17249 -175513,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,0,0.6321826,1343 -175518,Cc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1,0,0.5546944,2256 -175538,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccccc21,0,0.5775166,1963 -175542,Cc1nc(N2CCN(C)CC2)c2c3c(sc2n1)CCCC3,0,0.38707528,6211 -175548,CCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.23756664,13736 -175588,O=C(O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12855712,21388 -175592,Cc1cc(C)c(C#N)c(Nc2cccc(C)c2C)n1,0,0.7375178,520 -175594,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1,0,0.4366503,4664 -175614,O=C(Nc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1,0,0.21341969,15363 -175629,CC(C)c1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.21649292,15157 -175646,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccco2)cc1,0,0.14188953,20521 -175653,NNc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.5719403,2044 -175654,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC,0,0.25783435,12367 -175672,Cc1cc(C(=O)Nc2ccccc2C)c2ccccc2n1,0,0.52886105,2686 -175685,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1,0,0.29241988,10309 -175710,COc1cc(C(=O)n2cnc3ccccc32)c([N+](=O)[O-])cc1OC,0,0.5553196,2246 -175717,COC(=O)c1cn(C(=O)c2ccccc2F)c2ccccc12,0,0.34447163,7747 -175726,COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1,0,0.39237922,6027 -175729,COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br,0,0.20727485,15820 -175743,Cc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.39419413,5960 -175745,Cc1cc(N2CCNCC2)nc2ccccc12,0,0.45010632,4330 -175763,CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.17062543,18479 -175764,CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1F,0,0.267149,11747 -175769,COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.5135504,2929 -175777,O=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.18369377,17558 -175779,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.16072677,19221 -175792,CC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12035712,21899 -175794,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.100627445,22873 -175811,O=C(NCc1ccccc1)c1c[nH]c2ccccc2c1=O,0,0.25870028,12301 -175823,Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cc2)cn1,0,0.20814727,15761 -175835,COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.122051194,21799 -175857,COCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.2995424,9922 -175869,Cc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1,0,0.5714627,2054 -175873,O=Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.4130318,5377 -175877,Cc1ccc(Cl)cc1NC(=O)CCC(=O)NCc1ccco1,0,0.23434076,13944 -175891,Cc1cc(C)cc(N=C2NC(=O)CS2)c1,0,0.44124752,4550 -175896,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)c1OC,0,0.23980728,13578 -175920,CC(NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1,0,0.2122306,15454 -175944,COc1ccc(CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.20983186,15634 -175947,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1,0,0.33772957,8009 -175955,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.21423115,15318 -175957,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.20122384,16262 -175969,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1,0,0.30546308,9581 -175974,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.2531617,12683 -175975,O=C(Cn1nnc(-c2ccccc2F)n1)N1CCCCC1,0,0.085710496,23404 -175977,COC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.16314265,19030 -175983,O=C(Nc1ccccc1F)c1ccc2c(c1)OCO2,0,0.25749338,12386 -175985,Nn1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O,0,0.4509096,4309 -176006,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.16612796,18809 -176014,CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.34643462,7663 -176020,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O,0,0.15301889,19774 -176032,CCCN1C2CCCC1CC(NC(=O)c1cc(OC)cc(OC)c1)C2,0,0.2872634,10587 -176039,CC(c1ccccc1)n1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.30704203,9497 -176051,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1,0,0.08322539,23468 -176056,O=C(O)CCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.2550511,12528 -176069,Cc1c(C=O)c2ccccc2n1CCOc1ccccc1F,0,0.5571664,2230 -176077,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccc(F)cc1,0,0.32213405,8728 -176085,CC(=O)N(C)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.13657887,20863 -176103,O=C(O)CCCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.39045617,6091 -176138,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1,0,0.064371526,23914 -176165,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O,0,0.47819147,3695 -176205,CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3369842,8039 -176220,O=C(O)C(Cc1ccc(F)cc1)c1ccccc1,0,0.27496085,11303 -176229,Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.2695276,11598 -176234,COc1cc(/C=N/n2nnnc2N)ccc1OC(C)=O,0,0.21983741,14944 -176241,Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,0,0.43267572,4765 -176257,CCOc1cccc2cc(C(=O)NCc3ccccc3Cl)c(=O)oc12,0,0.31723472,8968 -176269,Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br,0,0.31146696,9270 -176273,O=[N+]([O-])c1ccc(/C=N/Nc2ncc(Br)cn2)cc1,0,0.60137004,1681 -176274,CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC,0,0.2708402,11533 -176297,CN1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.27739182,11151 -176301,Cc1cccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.10708407,22573 -176304,CC(=O)Nc1cc2nc(C)n(Cc3ccccc3[N+](=O)[O-])c2nc1C,0,0.38150278,6409 -176306,COCCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.45662418,4162 -176307,CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.59257966,1782 -176308,COc1cc(/C=C2\SC(N)=NC2=O)ccc1O,0,0.63463473,1307 -176311,O=C(Nc1ccc2ncccc2c1)c1cccc(Br)c1,0,0.38235652,6390 -176313,O=C(O)c1cccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1,0,0.6433346,1219 -176340,C=CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.5793144,1949 -176353,C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2cc(OC)c(OC)cc21,0,0.40641165,5570 -176362,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1,0,0.54403925,2416 -176370,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,0,0.15392575,19694 -176372,Cc1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.10045721,22886 -176379,COc1ccccc1N1CCN(/N=C(\C)c2ccc(O)cc2)CC1,0,0.49598053,3280 -176393,Cc1nc(C)c(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1,0,0.65866935,1068 -176396,CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)NNC(=O)c2ccncc2)c1,0,0.2672556,11737 -176432,CC(=O)N(C)CC#CCN1CCCC(CO)C1,0,0.25359362,12638 -176445,Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1,0,0.45762306,4136 -176454,CC(C)(C)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.5791744,1950 -176464,O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1,0,0.5425949,2445 -176465,COc1cc(C(O)CNC(C)C)cc(F)c1OC,0,0.28663516,10612 -176476,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3s1)C2,0,0.22471148,14598 -176488,COc1ccccc1Nc1nc(NCCCCO)nc(N2CCCC2)n1,0,0.47440094,3782 -176495,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.18946448,17149 -176498,Cc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,0,0.17565778,18152 -176500,Cn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.6250322,1418 -176506,COc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,0,0.19247556,16919 -176509,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.27806568,11111 -176513,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.1987752,16447 -176534,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.28793415,10551 -176536,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.15275943,19792 -176537,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.188618,17198 -176544,CC(C)(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.6253654,1417 -176549,O=C1C=C(c2cc3ccccc3s2)CCC1,0,0.4808161,3628 -176564,COc1cccc(C2=CC(=O)CCC2)c1,0,0.35362217,7394 -176565,CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,0,0.68485016,859 -176572,O=C1C=C(c2ccc3c(c2)OCO3)CCC1,0,0.41206557,5418 -176578,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)ccc21,0,0.52499104,2749 -176579,O=C1C=C(c2cccnc2)CCC1,0,0.253491,12648 -176581,O=C(NC1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.47173145,3838 -176596,COc1ccc(C2=CC(=O)CC(c3ccc(F)cc3)C2)cc1,0,0.4929588,3339 -176607,CC(=O)Nc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.42382923,5031 -176618,CC1(C)CC(=O)C=C(c2ccc3c(c2)OCO3)C1,0,0.22909413,14310 -176620,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,1,0.24791686,13023 -176624,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.44971168,4343 -176637,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.13766634,20788 -176639,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.2162568,15173 -176640,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.2439229,13289 -176649,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.120313644,21905 -176660,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.28297523,10833 -176670,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.17971945,17859 -176675,O=C(O)c1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1,0,0.20812494,15762 -176676,COc1ccccc1-c1nc(-c2ccc(C(=O)O)cc2)no1,0,0.21821444,15047 -176678,O=C(O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.19104896,17030 -176679,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0,0.36014205,7160 -176685,O=C(O)c1cc(-c2ccccc2)n[nH]1,0,0.09730038,23019 -176691,C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.5464804,2374 -176693,O=C(NCc1ccc(F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.35539925,7332 -176706,O=P(c1ccccc1)(c1ccccc1)c1cc(Br)cc(Br)c1OCCO,0,0.65477127,1112 -176732,COCCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.6361412,1290 -176755,CCOc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1,0,0.6268889,1397 -176760,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)[C@H]2C1=O,0,0.2362459,13826 -176775,CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.4250411,4992 -176786,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.32695383,8504 -176790,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)cc1,0,0.17655423,18101 -176801,Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.32261246,8706 -176822,Cc1[nH]c2ccc(C(=O)Nc3ccncc3)cc2c1C,0,0.58231133,1908 -176823,CC(=O)Nc1c(-c2cc(=O)oc3cc(C)ccc23)oc2ccccc12,0,0.7727336,371 -176827,COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.23800203,13704 -176831,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.17231959,18370 -176837,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1,0,0.10329239,22754 -176874,COc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20932147,15678 -176879,Cc1ccccc1OCCCN1CCOCC1,0,0.2695148,11600 -176890,CCOc1ccccc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.6701328,963 -176892,COc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.18655592,17360 -176893,O=C(O)CCn1c2ccccc2c2nc3ccccc3nc21,0,0.7851732,317 -176912,Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O,1,0.6865511,849 -176925,CCCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.37494376,6621 -176935,Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1,0,0.58930355,1824 -176976,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1,0,0.35002416,7526 -176984,CCc1cc2c(N[C@@H](Cc3ccccc3)C(=O)O)ncnc2s1,0,0.41287112,5386 -176986,Cc1c(OC(C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.52431065,2764 -176993,COC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.38448143,6308 -176999,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@H]1O)[C@@H]23,0,0.18114871,17759 -177004,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.2313203,14157 -177009,COc1cc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)c(S(=O)(=O)[O-])cc1OC,0,0.60154176,1678 -177017,COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1,0,0.5727936,2026 -177030,COc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)cc1,0,0.27643257,11214 -177032,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.27811816,11107 -177034,COc1ccccc1-c1ccc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc1C(=O)NCc1ccccc1,0,0.25978953,12221 -177062,CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.48400772,3544 -177076,O=C(CN1C(=O)c2ccccc2C1=O)N(CCO)Cc1ccccc1,0,0.10061573,22874 -177082,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1C,0,0.24447177,13243 -177111,O=C(CCc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O,0,0.25614655,12459 -177117,COc1ccc(COc2ccc3ccc(=O)oc3c2)cc1,0,0.44542363,4452 -177131,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1,0,0.48536512,3508 -177135,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)CC(=O)O)c(C)c3cc12,0,0.15484098,19624 -177144,Cc1cc(C)c2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.3966657,5867 -177149,Cc1cc(C)c2[nH]c3nc(SCCC(=O)O)nnc3c2c1,0,0.17237562,18364 -177168,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21,0,0.24606507,13139 -177171,COc1ccc([C@H]2/C=C\CN(S(C)(=O)=O)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.36477223,6992 -177175,C=C1CCN([C@@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21,0,0.19289725,16879 -177199,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1,0,0.1077188,22538 -177207,COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OC,0,0.37182623,6720 -177210,COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H]2CC(=O)OC,0,0.43488958,4714 -177212,CCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.15291901,19785 -177227,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]2C1=O,0,0.1718088,18401 -177244,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C,0,0.1648341,18897 -177251,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)ccc2S1(=O)=O,0,0.18279707,17628 -177261,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.13827549,20749 -177271,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C1CCCC1,0,0.12838541,21399 -177272,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1cccc(OC)c1,0,0.21631698,15167 -177286,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3O)cc2[nH]1,0,0.23594645,13850 -177294,COc1ccc(CN2[C@@H](CC(C)=O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.26448762,11918 -177320,Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C,0,0.18184607,17704 -177332,COC(=O)c1ccccc1N=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.35626218,7293 -177354,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Br,0,0.44658613,4415 -177359,CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1,1,0.933468,24 -177363,COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccc(C)cc23)cc(OC)c1OC,0,0.45778626,4133 -177370,COc1ccc2oc(C)c(C(=O)c3ccc(C)cc3)c2c1,0,0.6701923,962 -177388,O=[N+]([O-])c1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.21226682,15447 -177402,COc1cccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)c1,0,0.31526616,9059 -177404,COc1ccc(C2(C)CC(=O)NC2=O)cc1,0,0.30647975,9531 -177409,COCCNc1nc(SC)nc2sc3c(c12)CCN(C)C3,0,0.4864644,3484 -177416,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.35873777,7213 -177437,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)c(OC)c1,0,0.34151965,7859 -177448,c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.5961229,1735 -177459,COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O,0,0.39942482,5774 -177460,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.27725562,11167 -177467,CCC(O)(CC)C(=O)N(Nc1ccc(C)cc1)c1ccc(C)cc1,0,0.29964837,9916 -177487,COc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)cc1,0,0.7966086,279 -177493,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.17456381,18224 -177498,Cc1cc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)ccn1,0,0.68658775,848 -177504,Cc1ccccc1CN1[C@@H](Cc2ccccc2)COCCS1(=O)=O,0,0.2118923,15491 -177508,CCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.35364553,7392 -177510,N#CCOc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.51167035,2962 -177516,COC(=O)C(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(C)C,0,0.06810119,23860 -177523,COc1ccc(-n2c(O)c(C=NCCN3CCN(C(C)=O)CC3)c(=O)[nH]c2=S)cc1,0,0.09214666,23192 -177526,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O,0,0.44836572,4371 -177528,COc1cccc2cc(-c3cc(=O)oc4ccc(O)cc34)oc12,0,0.8064197,241 -177531,Cc1cc(O)c2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.49348056,3327 -177543,COc1ccc(NC(C)=O)cc1CP(=O)(c1ccccc1)c1ccccc1,0,0.35688642,7275 -177546,COc1ccccc1P(=O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.5945477,1758 -177547,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO,0,0.10230548,22805 -177560,CC1C(=O)C(C)C(c2cccc(Br)c2)NC1c1cccc(Br)c1,0,0.49209514,3365 -177563,O=[N+]([O-])c1ccc2nc(N3CCCC3)sc2c1,0,0.4516981,4295 -177576,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1,0,0.08263195,23490 -177624,COc1ccc(CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20537525,15963 -177635,Cc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1,0,0.3440409,7765 -177660,COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)ccc1O,0,0.7937612,291 -177668,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,0,0.39944014,5773 -177669,COc1ccc2nc(C)cc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1,0,0.7403887,501 -177674,CC(C)Nc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.113765225,22247 -177693,CCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.32035443,8814 -177704,Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1[N+](=O)[O-],0,0.2154038,15238 -177714,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCCC1,0,0.15175022,19855 -177736,Fc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.1460779,20242 -177740,Cc1cccc(-n2c(SC(C)C(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.36227262,7086 -177743,COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1OC,0,0.20456739,16022 -177754,O=C(N/N=C/c1ccccc1O)NC12CC3CC(CC(C3)C1)C2,0,0.8566805,135 -177757,O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccccc1O,0,0.61447006,1517 -177777,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,0,0.5814186,1927 -177789,N#Cc1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,0,0.78814626,311 -177792,Cc1nccc2c1[nH]c1ccccc12,0,0.4633244,4025 -177803,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)O,0,0.17035823,18502 -177804,COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(C)=O,0,0.21791644,15066 -177872,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.51154995,2965 -177884,Cc1ccc(CC2SC(N=C(N)N)=NC2=O)cc1,0,0.30217224,9772 -177896,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C(C)C)cc1,0,0.45976192,4095 -177900,Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CC3)CC(=O)N12,0,0.2717353,11475 -177906,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.1067348,22594 -177917,Cc1oc2c(CN3CCCC(C)C3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.41800493,5209 -177930,Cc1nc(C(=O)NCCCO)cc2c1[nH]c1ccccc12,0,0.5673961,2117 -177932,CCCCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.2079256,15770 -177941,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1C,0,0.45399493,4226 -177942,COC(=O)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)cc1,0,0.19417821,16789 -177946,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(C)=O)cc1,0,0.37092385,6758 -177953,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1[N+](=O)[O-],0,0.5912028,1803 -177956,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,0,0.28482714,10715 -177971,CN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.19662493,16605 -177979,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(C)C)CC(=O)N12,0,0.1597384,19293 -177984,COc1ccccc1-c1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.45284405,4256 -177985,O=C(/C=C/c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.24036077,13542 -177990,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.55244577,2295 -177995,CCn1c(C)c(C(=O)Nc2ccc(OC)cc2)c2cc(OC)ccc21,0,0.5768351,1968 -177996,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1OC,0,0.5108382,2979 -178007,CC(=O)N(C)c1ccc(NCc2cc(=O)oc3cc(C)c(O)cc23)cc1,0,0.5192694,2848 -178036,CC1CC2(CCCC2)N(C(=O)N(C)C)c2ccc(F)cc21,0,0.23278111,14050 -178037,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1970476,16577 -178056,CCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.5726146,2030 -178060,CCOc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CC3)CC(=O)N12,0,0.27243716,11442 -178080,COc1ccc(OC)c(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])c1,0,0.77762085,345 -178093,COc1ccccc1N1Cc2ccc(OC)c(OC)c2C1=O,0,0.50306183,3142 -178095,O=C(c1ccccc1Br)N1CCN(c2ccccn2)CC1,0,0.3027945,9731 -178096,Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1,0,0.4970565,3256 -178101,Cc1cc(C)cc(NCc2cc(=O)oc3cc(C)c(O)cc23)c1,0,0.6949856,785 -178116,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)cc1,0,0.13572955,20920 -178117,C=CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.33595252,8086 -178118,CC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12,0,0.66327363,1025 -178125,COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O,0,0.44626248,4427 -178146,COC(=O)/C=C/c1c(C)nc(NCc2ccccc2)nc1Cl,0,0.6276949,1387 -178158,Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1C,0,0.15160696,19866 -178173,CC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.3366169,8058 -178175,COc1ccc(OC)c(Nc2nc(C)nc3c2oc2ccccc23)c1,0,0.7750321,354 -178197,CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.12465408,21634 -178203,COc1ccccc1-c1nc2c3ccccc3nc(=S)n2[nH]1,0,0.71030664,685 -178211,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.39398524,5971 -178216,CCCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.2301312,14238 -178239,CCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.48893917,3424 -178249,COC(C/C=C/[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.22351249,14682 -178250,CC(=O)N1CCN(c2ccccc2NC(=O)c2cccc3c(Cl)cccc23)CC1,0,0.43946385,4589 -178251,COCCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O,1,0.68636805,850 -178254,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21,0,0.44142994,4545 -178268,Cc1cc(=O)oc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18828546,17222 -178273,COc1ccc(Nc2nc(-c3cccc(OC)c3O)nc3ccccc23)cc1,0,0.766532,392 -178285,COCCN1CCn2c(nc3cc(NC(C)=O)ccc32)C1,0,0.1873634,17290 -178298,COC(C/C=C/[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.22351249,14683 -178306,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(F)c3)ccc12,0,0.09752475,23008 -178338,CC(C)(C)C(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.1877826,17262 -178343,Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1-c1ccccc1,0,0.24496125,13212 -178347,CCc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.27368462,11377 -178362,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,0,0.24747446,13054 -178364,CCCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,1,0.33665097,8055 -178374,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.65969515,1061 -178381,COc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.37406674,6640 -178395,CCOP(=O)(/C=C(\Cl)c1ccccc1)C(O)c1ccc(F)cc1,0,0.38627693,6248 -178406,C=CCOn1c(=O)c(-c2ccc(OCC)cc2)[n+]([O-])c2ccccc21,0,0.6335398,1325 -178432,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccccc23)CC1,0,0.18571705,17416 -178438,N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccn1,1,0.5117931,2961 -178450,CCC(=O)NCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C,0,0.2778544,11124 -178461,CC(=O)C1[C@H](N(C)C)CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C,0,0.6234669,1432 -178489,COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1O,0,0.67154557,955 -178497,Cc1cc(C)c2c(CN3CCCCC3)cc(=O)oc2c1,0,0.3877621,6184 -178499,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C,0,0.13375142,21028 -178508,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccccc3c2=O)cc1,0,0.13061476,21245 -178518,O=[N+]([O-])c1cnccc1NC1CCCCC1,0,0.3610571,7125 -178519,COC(=O)Cn1c2nc3ccccc3nc2c2cccc(C)c21,0,0.8950515,66 -178523,COC(=O)c1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.37309465,6674 -178528,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.3655546,6954 -178531,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCc1c[nH]c2ccccc12,0,0.41576558,5278 -178534,Cc1c(C)n(-c2ccccc2)c2ncnc(NCCN(C)C)c12,0,0.5662919,2130 -178540,COCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.32515517,8590 -178564,COc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2,0,0.58124703,1931 -178574,CC(=O)NCCc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1C,0,0.3275589,8477 -178575,CCCNC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.4915262,3375 -178589,Cc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1,0,0.20952566,15657 -178604,COc1cc2c(cc1OC)/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)NCC2,0,0.76269704,408 -178630,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.49922177,3215 -178644,CS(=O)(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.2878591,10554 -178647,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21,0,0.2832599,10814 -178652,COc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1,0,0.8397752,165 -178665,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.62001663,1462 -178668,CC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.31496274,9076 -178696,CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.1860446,17395 -178701,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1,0,0.68169945,885 -178709,CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,0,0.23449932,13932 -178712,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.47108114,3853 -178719,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(c4ccccc4)CC3)nc12,0,0.43985617,4579 -178731,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(Cl)ccc21,0,0.24164122,13443 -178745,Cc1ccc2[nH]cc(CCNC(=O)c3cccs3)c2c1,0,0.37289947,6680 -178748,COCCN1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1,0,0.13594638,20904 -178750,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)c(OC)c1,0,0.5973522,1720 -178761,COC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.6176716,1487 -178796,CC(C)C[C@@H](CO)NC(=O)Cc1ccncc1,0,0.24975768,12890 -178801,O=C(Cc1ccncc1)N[C@@H](CO)Cc1ccccc1,0,0.24720605,13069 -178808,COc1ccc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1,0,0.32118306,8779 -178815,O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12,0,0.5073036,3055 -178819,O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccccc1F,0,0.072730005,23774 -178820,COc1cc2sc3ccc(-c4ccc(N(C)C)nc4)cc3c(=O)c2cc1OC,0,0.7943624,286 -178833,CSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.56828135,2102 -178846,O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCc1ccccc1,0,0.11194506,22342 -178862,COc1cccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.19844396,16467 -178879,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1C,0,0.5342844,2598 -178891,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1cccs1,0,0.5467319,2371 -178901,COc1cccc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1,0,0.77749324,347 -178903,CCOn1c(=O)c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc21,0,0.4813888,3615 -178916,Cc1cccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.19350123,16835 -178941,Cc1c(CC(=O)NCCCO)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.25869936,12302 -178966,Brc1ccc(-c2noc3c2-c2nc(C4CCCCC4)sc2CC3)cc1,0,0.7061473,709 -178978,Cc1ccc(C2=NOC(C)(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1,0,0.49804354,3231 -178980,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.78014296,337 -178981,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(Cl)cc2)=NO1,0,0.79909885,265 -178988,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1,0,0.48912162,3422 -178994,COc1cccc2[nH]c(C(=O)NCC3CCCO3)cc12,0,0.31007916,9341 -178998,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12,0,0.2434875,13319 -179008,COc1cc2c(cc1OC)CN(C(=O)c1ccncc1)CC2,0,0.43728265,4647 -179037,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.16879296,18622 -179040,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCO,0,0.11765411,22039 -179043,COCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.12000688,21924 -179044,CCCCN=C[C@]12CCC(O)CC1(O)CCC1[C@@H]2CC[C@]2(C)[C@H](C3C=CC(=O)O3)CCC12O,1,0.49213228,3364 -179052,CC(C)CN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.11140127,22370 -179057,CCOC(=O)C(CCSC)Nc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.40197664,5700 -179070,Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc12,0,0.34308276,7800 -179085,CCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.12160637,21822 -179086,Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)n1,0,0.55959064,2205 -179103,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc1,0,0.689769,823 -179112,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NCC(C)C,0,0.17277518,18327 -179116,COc1cc2oc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC,0,0.8799053,90 -179117,O=C(O)CCc1[nH]c2ccccc2c1Sc1ccccc1,0,0.3391311,7960 -179118,Cc1ccc2c(C(=O)CN3CCCC(C)C3)c(C)[nH]c2c1,0,0.19825694,16483 -179121,Nc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1,0,0.6389389,1271 -179123,COc1ccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2-c2ccc(OC)nc2)cc1,0,0.66403466,1018 -179139,CCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.27398065,11364 -179146,COCc1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.23190306,14115 -179152,COCCNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.33551088,8105 -179161,CCOC(=O)c1c(C)n(CCOc2ccccc2)c2ccc(O)cc12,0,0.34213662,7837 -179184,Cc1cc(=O)n(Cc2ccccc2)c2ccccc12,0,0.55623055,2241 -179189,Cc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1,0,0.31229797,9227 -179202,O=C(NC1CCCCCCC1)c1ccc(F)cc1,0,0.20640679,15882 -179214,O=C(NC(=S)NC(CO)c1ccccc1)c1ccc(F)cc1,0,0.32227424,8722 -179218,CC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.40499943,5615 -179234,CN1CC(C(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C1,0,0.3227863,8701 -179248,Cc1ccc(SC(CC(=O)c2ccc(F)cc2)C(=O)O)cc1,0,0.26655576,11786 -179251,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1Cl,0,0.14759964,20134 -179257,Cn1cc(C(=O)c2ccccc2)cc1C=O,0,0.43995765,4576 -179286,Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.24938063,12917 -179309,CC(C)C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.23972641,13584 -179314,O=C(Cc1cccs1)NCc1cccc(Br)c1,0,0.18707228,17324 -179321,COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.46617144,3974 -179334,CC(=O)Nc1ccc(S(=O)(=O)NC(CSc2ccc(C(=O)O)cc2[N+](=O)[O-])C(=O)O)cc1,0,0.1628355,19055 -179342,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1)OC,0,0.22396277,14650 -179349,CC(C)CCNC(=O)c1ccc(-n2cnc3cccnc32)cc1,0,0.16992067,18533 -179360,CCC(C)c1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2522172,12746 -179390,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.19952798,16392 -179397,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1,0,0.15228064,19831 -179412,O=C(Nc1cccc(NC(=O)c2cccc(F)c2)c1)c1ccccc1,0,0.34581357,7685 -179418,CCOC(=O)c1sc(NC(=O)c2sc(C)nc2C)nc1C,0,0.45755127,4139 -179425,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccccc1F,0,0.37169084,6731 -179435,NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.33304414,8230 -179443,CC(Cc1ccccc1)NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.16421257,18957 -179452,Cc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)C)CS(=O)(=O)C2,0,0.27412233,11357 -179471,COCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.21851106,15034 -179473,Cc1cc(Br)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1C,0,0.1919428,16966 -179478,CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2cc(C)cc(C)c2)s1,0,0.302057,9780 -179481,Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2O)cc1,0,0.45655182,4165 -179492,COC(=O)C1CN(C(=O)C(C)Oc2ccc(C)c(C)c2)c2ccccc2O1,0,0.2698427,11584 -179498,COC(=O)C1CN(C(=O)C(C)Oc2ccccc2F)c2ccccc2O1,0,0.19272164,16892 -179516,CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.21191451,15488 -179520,CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1,0,0.15888481,19350 -179530,O=C1CN(C(=O)/C=C/c2ccccc2)CCN1,0,0.50046,3190 -179537,COc1ccc(CCNc2nc3ccc(C)cc3n3cnnc23)cc1OC,0,0.34257966,7815 -179569,CCCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.23295818,14034 -179570,CCc1nc(NC(=O)c2sc(C)nc2C)sc1C(=O)OC,0,0.46016684,4088 -179573,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(F)c(Cl)c3)CC2)c1,1,0.36441642,7002 -179574,CCOc1ccc(CCNc2nc3ccc(C)cc3n3cnnc23)cc1OCC,0,0.23442684,13936 -179601,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.1231258,21738 -179622,Cc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1,0,0.505584,3086 -179627,COc1cc(C=O)ccc1OCc1ccncc1,0,0.364848,6983 -179630,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccccc2)cc1OC,0,0.18110405,17766 -179637,COc1ccc(OC)c(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.4163756,5260 -179645,CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)sc2c1CCCC2,0,0.3041308,9652 -179694,COC(=O)C1CN(C(=O)COc2cc(C)cc(C)c2)c2ccccc2O1,0,0.13441445,20995 -179696,CCOc1ccc(NC(=O)NN2C(C)CCCC2C)cc1,0,0.2671346,11749 -179702,Cc1ccc(-c2ccc(=O)n(Cc3ccc(F)cc3Cl)n2)cc1,0,0.4871638,3468 -179711,Clc1cccc(Cn2ncc3ccccc32)c1,0,0.693898,793 -179738,CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)s1,0,0.35775983,7247 -179740,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)c1C,0,0.28601527,10653 -179757,COc1cc(CN2CC(=O)N(c3cccc(Cl)c3C)C2=S)cc(OC)c1OC,0,0.36912736,6827 -179762,CCCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.3040153,9657 -179768,CCCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1,0,0.3883624,6164 -179802,O=C(O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.18428622,17521 -179814,COc1cc(C)ccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.55275315,2291 -179816,COC(CNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F)OC,0,0.18758059,17278 -179831,Cc1ccc(CNC(=O)Cn2cccc2)cc1,0,0.12376289,21694 -179858,COc1ccc(CNC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)cc1,0,0.23922744,13615 -179878,CCCCN(C)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.22781442,14386 -179883,COc1cccc(NC(=O)c2cccnn2)c1,0,0.18723817,17309 -179884,COCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)oc1=O,0,0.3183333,8916 -179896,CCN(CC)C(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.3360695,8082 -179923,CCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1,0,0.43084228,4825 -179944,COc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.25515288,12520 -179945,CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1,0,0.512872,2950 -179951,Cn1nc(C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1,0,0.3382648,7986 -179959,CC(SCc1ccc(C(=O)O)o1)c1ccc(C(=O)O)o1,0,0.13323054,21052 -179964,O=c1oc2ccccc2n1Cc1ccccc1F,0,0.28452262,10737 -179971,CCN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.3871651,6209 -179980,Cc1cc(O)c(C(=O)/C=C/c2c(F)c(F)c(F)c(F)c2F)c(=O)o1,0,0.5836336,1889 -179988,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.14695849,20180 -179991,O=C(O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1,0,0.1966598,16598 -179998,CCCC(NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.14466263,20344 -180023,CCCc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.416009,5270 -180034,Cc1cccc(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)c1,0,0.63424575,1314 -180044,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(C)cc1)NCC2,0,0.7825362,327 -180050,CC(C)C(=O)Nc1c(-c2cccc(Cl)c2)c(=O)c2ccccc2n1C,0,0.3697219,6803 -180051,NC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O,0,0.133437,21043 -180052,CC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.15352911,19727 -180059,COc1ccc(-c2c(C)nn3c(NC4CCCC4)cc(C)nc23)cc1OC,0,0.52864426,2693 -180079,Cc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1,0,0.4240596,5024 -180083,COc1cc2cc(C(=O)NCCc3ccccc3)[nH]c2cc1OC,0,0.45827758,4122 -180086,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3,0,0.154017,19687 -180087,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O,0,0.2559427,12475 -180093,COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)n2C,0,0.27873856,11067 -180107,CCOc1ccc(C(=O)NCCc2cnc[nH]2)cc1OCC,0,0.2148297,15283 -180113,Cc1c(C(=O)O)sc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.16981201,18544 -180119,CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.2214533,14831 -180127,CC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.11136338,22372 -180130,CC(C)c1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.33040613,8351 -180133,CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.13311088,21059 -180144,O=C(Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3)NCCO,0,0.21441492,15311 -180149,Cc1c(C)n(CCc2ccccc2)c2ncnc(NN)c12,0,0.48202613,3594 -180155,O=C(NCCc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.08204744,23512 -180189,COc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c(OC)c1,0,0.676559,915 -180215,Cc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.41614333,5266 -180245,CCOc1cc(/C=N/N=C/c2ccc(O)c(OCC)c2)ccc1O,0,0.71312624,664 -180250,NC(=O)N/N=C1\c2ccccc2-c2c(C(N)=O)cccc21,0,0.4614131,4072 -180261,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,0,0.5583857,2213 -180276,CC(=O)c1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.40782002,5534 -180280,COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1,0,0.16035266,19247 -180284,O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1,0,0.50077796,3184 -180302,O=C1CSC(=Nc2ccc(F)cc2)N1,0,0.3227731,8702 -180315,CCOc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1,0,0.7975793,275 -180318,C=CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC,0,0.45964834,4097 -180339,COC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.17503247,18193 -180367,COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.14740515,20147 -180370,N#C/C(=C\c1ccncc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.30735752,9479 -180377,CC(C)(C)C(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.26089534,12153 -180381,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1,0,0.6283272,1382 -180394,N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1ccccc1F,0,0.7967882,277 -180396,O=C(O)c1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.32582235,8559 -180410,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)ccc1Cl,0,0.13981462,20654 -180416,Nc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1,0,0.85721815,132 -180427,COc1ccc2ccccc2c1C1NC(=O)NC(C)=C1[N+](=O)[O-],0,0.49353752,3324 -180439,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cl)c3)sc2c1,0,0.54383415,2420 -180455,CC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.24364603,13309 -180460,Cc1nc(SCc2ccccc2)[nH]c(=O)c1CC(=O)OCC(C)C,0,0.11808913,22021 -180479,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)c(Br)c1,0,0.45671412,4158 -180484,O=C(O)CCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.365569,6953 -180520,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.5387919,2517 -180522,CCOc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1OC,0,0.26070982,12166 -180526,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,0,0.2232365,14698 -180539,COCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14299907,20449 -180556,O=c1cc(-c2ccccc2)nc2cc(-c3ccc(Br)cc3)[nH]n12,0,0.6339182,1320 -180560,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.14624204,20225 -180566,Fc1cccc(NCCc2c[nH]c3ccccc23)n1,0,0.42500967,4993 -180577,COC(=O)c1sccc1NC(=O)c1ccc(C)cc1,0,0.33323595,8221 -180578,O=C(NCC1CCCO1)c1ccc[nH]1,0,0.20998877,15622 -180601,CN(C)C(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.26882723,11639 -180607,O=C(CC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,0,0.26367497,11979 -180610,CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)CC1,0,0.3069446,9508 -180611,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.15242414,19822 -180624,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O,0,0.26790184,11693 -180636,O=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1,0,0.6519429,1143 -180651,O=C(/C=C/c1ccc(OCCCF)cc1)N1CCOCC1,0,0.46487346,3996 -180655,O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1,1,0.36976725,6801 -180656,Fc1cccc(Cl)c1CSc1nnc(-c2ccncc2)o1,0,0.112239994,22325 -180659,O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1,0,0.34730968,7625 -180661,Cc1ccc(CS(=O)(=O)CC(C)(O)c2ccc(Cl)cc2)cc1,0,0.2285375,14350 -180672,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.23764136,13732 -180676,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.27370116,11375 -180706,O=C(O)CC(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1=O,0,0.222166,14775 -180711,Cc1cc(NC(=O)c2ccc(F)cc2)n(C)n1,0,0.2530794,12689 -180722,O=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.3715955,6733 -180728,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.37124884,6748 -180729,Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c(C)c1,0,0.4621673,4050 -180765,CCOC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.4119376,5420 -180772,CCCCc1cc(C)c(S(=O)(=O)c2ccccc2C)c(=O)[nH]1,0,0.33908254,7961 -180785,On1c(-c2ccccc2)nc2ncccc21,0,0.39756805,5840 -180815,CN1CCN(C(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)CC1,0,0.2335147,13992 -180821,COC(=O)CC1COc2ccccc2N1Cc1ccccc1,0,0.23432086,13946 -180834,CS(=O)(=O)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3595786,7179 -180850,CC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O,0,0.2753222,11277 -180869,Cc1cc2nc(-c3ccc[nH]c3=O)[nH]c2cc1C,0,0.4622254,4048 -180880,O=C(CS(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.13086379,21223 -180894,Cc1cc(C)cc(C(N)=Nc2cccc(C#N)c2)c1,0,0.47602534,3747 -180930,C#CC(C)(C)NC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.49098152,3383 -180935,COc1ccc(C(O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.38306847,6360 -180957,CC(C)(C)c1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1,0,0.34027606,7910 -180973,COc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1,1,0.48113996,3619 -180993,COc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.14935091,20015 -180994,O=C(O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.11617568,22108 -180996,COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.23654218,13804 -181018,Clc1ccc2c(NCc3cccs3)ncnc2c1,0,0.48844492,3436 -181020,COc1ccc(OC)c2nc3c(cc12)CCC3,0,0.52951276,2680 -181035,CCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O,0,0.24822465,12998 -181043,CC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.389733,6116 -181051,COc1cccc(C(=O)CC(C#N)c2ccc(F)cc2)c1,0,0.3031888,9704 -181060,Cc1ccc(-n2ncc(Cl)c2C(=O)NCc2ccccc2)cc1,0,0.32884362,8419 -181085,O=C(c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O)N1CCOCC1,0,0.27767467,11133 -181098,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1,0,0.4176884,5218 -181109,N#C/C=C/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.6929839,799 -181115,O=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl,0,0.19068152,17058 -181123,O=C(NCCc1ccccc1)C1CC1,0,0.20663977,15868 -181145,CC(=O)c1nc2ccccc2n1Cc1ccccc1,0,0.46804315,3931 -181162,c1ccc(CN2CCc3nc4ccccc4cc3C2)cc1,0,0.5262764,2728 -181165,COc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.19604436,16652 -181167,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)c(F)c1,0,0.14102408,20583 -181181,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)nc1,0,0.33073965,8332 -181182,COc1cccc(C(=O)N(c2cc(C)cc(C)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.39660946,5871 -181194,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c1,0,0.2543003,12589 -181204,Cc1cc(C)c(S(=O)(=O)c2cccc(C)c2C)c(=O)[nH]1,0,0.46282333,4042 -181216,COc1ccc(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,0,0.5350627,2584 -181218,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O,0,0.22627093,14486 -181236,CC(C)c1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.2134116,15364 -181244,O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-],0,0.43228456,4780 -181272,O=C(CN1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,0,0.21266384,15419 -181276,Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1,0,0.29098076,10376 -181277,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.28379643,10781 -181289,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(F)cc1,0,0.2371544,13765 -181293,O=C(CN1CCOCC1)Nc1ccc(F)cc1,0,0.13072024,21238 -181299,COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1,0,0.38951465,6124 -181307,COc1ccc(CNCC(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1OC,0,0.4874887,3458 -181314,Cc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)O,0,0.25371322,12626 -181316,CCOc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2352683,13883 -181321,O=C(O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,0,0.54963833,2328 -181332,CC1C(=O)Nc2ccccc2N1C(=O)c1c(F)cccc1F,0,0.35628024,7292 -181333,Cc1occc(=O)c1OCc1ccc(F)cc1,0,0.10418125,22706 -181344,COc1ccccc1CNCC(O)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.58563733,1863 -181358,C#CCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.2375694,13735 -181359,Nc1c(-c2ccccc2)cnn1-c1cccc(Cl)c1,0,0.6416195,1248 -181364,Nc1c(-c2ccccc2)cnn1-c1ccccc1,0,0.49859005,3223 -181370,OC(CN1CCN(c2ccccc2)CC1)c1ccccc1,0,0.3129598,9187 -181379,OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.3038052,9670 -181387,COn1c(-c2ccccc2)nc2ncccc21,0,0.35869592,7216 -181410,Cc1cccc(NC(=O)CC(=O)Nc2cccc(C)c2)c1,0,0.18239033,17658 -181428,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3ccc(F)cc3)c2cc1C,0,0.5963894,1731 -181430,Nc1cccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1,0,0.22304375,14713 -181434,COc1ccc(-c2cn[nH]c2-c2ccc(OC)cc2)cc1,0,0.6220773,1447 -181454,Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C=O,0,0.548459,2345 -181458,Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O,0,0.33499053,8138 -181469,NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.3094292,9379 -181475,O=C(O)c1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)n2c1CSC2,0,0.18955436,17141 -181488,Cc1ccc(S(=O)(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.2955416,10148 -181489,Cc1nn2c(-c3ccc(F)cc3)ccnc2c1Cl,0,0.4147081,5311 -181492,Cc1cc(C)c(S(=O)(=O)c2cccc(Br)c2C)c(Cl)n1,0,0.46363842,4019 -181512,COCCNC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.42459637,5003 -181513,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.42515847,4983 -181521,COc1ccc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c(OC)c1,0,0.6695852,968 -181526,CCOc1ccccc1NCc1cc(=O)oc2cc(C)c(O)cc12,0,0.7566942,429 -181528,Cc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(=O)o1,0,0.8714481,104 -181530,COc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1[N+](=O)[O-],0,0.24525306,13179 -181554,CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21,1,0.28684375,10601 -181561,CN(C)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.5253985,2741 -181563,COc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1,0,0.42132714,5120 -181584,COc1ccc(/C(C)=N/NC2=NCCN2)cc1Cl,0,0.40557224,5592 -181623,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2oc1=O,0,0.4458403,4437 -181654,COc1cc2c(cc1OC)C(C)N(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC2,0,0.6429081,1227 -181655,O=C(O)c1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1,0,0.2638512,11966 -181666,CCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C,0,0.27737522,11154 -181675,CC(C)(C)NC(=O)CCN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21,0,0.34425396,7756 -181695,CCN(CC)c1nc(Oc2ccc(C(=O)NN)cc2)nc(Oc2ccc(C(=O)NN)cc2)n1,0,0.4942453,3309 -181706,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)ccc1O,0,0.6655118,1004 -181713,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O,0,0.13975176,20659 -181722,Cc1cc2oc(=O)cc(CNc3ccccc3F)c2cc1O,0,0.64788145,1178 -181724,Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1N,1,0.80585176,244 -181725,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1OC,0,0.31789076,8940 -181729,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c32)c1C,0,0.28425407,10752 -181749,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.36595047,6933 -181750,CCN(CC)CC(C)CNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.3890001,6139 -181756,CN(C)CCNC(=O)c1ccccc1-c1cc2ccccc2c(=O)o1,0,0.42833704,4893 -181757,CCn1cc(C(=O)NCC(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3,0,0.11838549,22004 -181766,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC,0,0.26125115,12130 -181797,CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.31117848,9287 -181799,COc1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1,0,0.5583642,2214 -181804,NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.06968982,23825 -181813,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.13125378,21194 -181829,O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.8779983,93 -181839,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CSC)C(=O)O)c12)OC(C)(C)CC3,0,0.13199447,21142 -181843,CC(=O)n1c(=O)c2ccccc2c(=O)n1-c1ccccc1,0,0.38348505,6339 -181855,CC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C)C2)c1C,1,0.120126605,21916 -181863,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1C,0,0.5255138,2737 -181883,Cc1cc(=O)[nH]c2nnc(-c3ccc(Cl)cc3)n12,0,0.40542454,5599 -181902,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.3345758,8155 -181906,Cc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1,0,0.3303913,8352 -181924,Cc1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1Cl,0,0.5930152,1776 -181931,O=C(O)c1ccccc1SSc1ccccc1C(=O)O,0,0.15988763,19284 -181946,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N12,0,0.13300677,21070 -181968,NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,0,0.58258164,1905 -181979,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c12,0,0.1940196,16799 -181981,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1,0,0.21307233,15382 -182010,CSCC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.35579795,7311 -182011,CCOc1cc(C(=S)N2CCCC2)ccc1OC,0,0.18519692,17455 -182014,COc1nc2ccccc2nc1N1CCN(C)CC1,0,0.33819693,7990 -182051,O=C(Nn1cnnc1)c1ccccc1Cl,0,0.26749742,11721 -182063,COc1ccccc1-n1c(-c2ccccc2Br)nc2ccccc2c1=O,0,0.67496246,930 -182073,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2,0,0.19097449,17035 -182085,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1,0,0.34693104,7641 -182090,CCC1(C)Cc2ccccc2-c2nc(SCC(N)=O)[nH]c(=O)c21,0,0.103789136,22728 -182093,Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCC2CCC(C(=O)O)CC2)C(C)C)cc1,0,0.09765101,23003 -182102,CCOC(=O)c1ccccc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.20306219,16119 -182107,C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O,0,0.24435975,13250 -182122,Cn1c(SCc2cccc(F)c2)nnc1-c1ccncc1,0,0.17850868,17955 -182140,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(OC)cc1,0,0.076027416,23693 -182141,COc1ccc(N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)c(OC)c1,0,0.45099768,4307 -182143,CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.32061467,8803 -182155,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.49544916,3284 -182163,O=C(c1ccc(Br)cc1)c1cn[nH]c1-c1ccccc1O,0,0.4580155,4131 -182167,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCCCC3)cc21,0,0.22274762,14729 -182176,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12739529,21461 -182177,CC1(C)CC(=O)C=C(Nc2cccc(F)c2)C1,0,0.16382772,18978 -182192,CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O,0,0.49808192,3229 -182207,CCCn1cnc2cc(NCc3ccccc3O)ccc21,0,0.405878,5584 -182208,CCOc1ccc(N(CC)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.3813303,6412 -182212,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.15151256,19871 -182221,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.4341081,4734 -182222,COc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1,0,0.40215072,5695 -182223,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1ccc(C)c(C)c1,0,0.23730832,13757 -182224,Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.14851452,20066 -182226,COC(=O)c1cn(C(=O)c2cccc(Br)c2)c2ccccc12,0,0.3883455,6165 -182254,CC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.4454077,4453 -182262,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccs1,0,0.22991659,14258 -182276,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,0,0.4077765,5536 -182284,COc1ccc2c(c1)c(N=NC(N)=S)c(O)n2CC(=O)c1ccccc1,0,0.5249858,2750 -182288,Fc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.19426374,16780 -182305,C=C(C)Cc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O,0,0.6127549,1532 -182310,O=[N+]([O-])c1ccccc1COc1ccc(Cl)c2cccnc12,0,0.7174748,635 -182321,COc1cccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c1,0,0.6026397,1665 -182325,COc1cc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc(OC)c1OC,0,0.21810092,15054 -182342,COc1ccc(CNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1,0,0.56711143,2122 -182372,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12,0,0.32954994,8387 -182378,O=C(Nc1ccncc1)c1ccccc1Cl,0,0.3127791,9192 -182391,O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.42024687,5152 -182431,CCOC(=O)C(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.17528763,18177 -182439,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.39189774,6042 -182442,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1,0,0.50535285,3091 -182447,CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(Br)cc3)ccc21,0,0.26295248,12016 -182458,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1,0,0.54372394,2421 -182460,COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2cccc(C)c2)c1,1,0.7886432,310 -182484,COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)ccc1O,0,0.27426842,11351 -182485,O=C(O)Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21,0,0.4896307,3412 -182503,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Br)c1,0,0.16665846,18779 -182510,COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1,0,0.3241599,8643 -182511,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NNC(=O)CCCC(=O)O)cc12,0,0.1660084,18818 -182521,CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(OC)cc4OC)ccc3n2)CC1,0,0.37146387,6738 -182575,COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC,0,0.3240077,8652 -182584,CCCCCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.2209313,14867 -182590,Cc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c1,0,0.6385767,1276 -182596,O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23094322,14187 -182602,CC(C)CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.19668919,16596 -182621,CC(C)C[C@@H](COc1ccccc1)N1CCN(CC(C)C)CCC1=O,0,0.13658708,20862 -182625,CCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cc1F,0,0.64602274,1191 -182642,O=C(O)c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.4100589,5475 -182645,CC(C)C[C@@H](COc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.15560736,19567 -182653,COC(=O)c1cc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)cc([N+](=O)[O-])c1,0,0.7662509,394 -182654,COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1OC,0,0.15057531,19924 -182664,COc1cc(-c2c(-c3ccco3)noc2-c2ccccc2)ccc1F,0,0.48915243,3421 -182671,CCCN1CCC(=O)N([C@H](COc2ccccc2)c2ccccc2)CC1,0,0.18753606,17283 -182702,Cn1c2ccccc2c(=O)c2ccc(F)cc21,1,0.48475385,3530 -182706,O=C(O)CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.14954357,19997 -182734,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1,0,0.35135007,7482 -182741,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1,0,0.43945473,4590 -182770,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCC(C)C)cc12,0,0.4894777,3414 -182787,CC(C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O,0,0.1846181,17499 -182802,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)cc2Cl)cc1,0,0.22976062,14264 -182809,Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.77322125,367 -182821,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.23558429,13868 -182832,Cc1oc2ccc(OCc3cccc(Cl)c3)cc2c1C(=O)O,0,0.34013322,7920 -182842,CCOc1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1,0,0.22490805,14579 -182852,CCCCCOc1ccc(NC2=CC(=O)CCC2)cc1,0,0.29813513,9994 -182869,COc1cc(NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cc2ccccc2o1,0,0.5305559,2663 -182882,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.44591385,4435 -182883,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.20080416,16293 -182888,Cc1cccc2c(N=Nc3ccccc3)c(O)[nH]c12,0,0.60531586,1620 -182907,COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC,0,0.60223204,1669 -182916,COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1,0,0.41472238,5308 -182957,CCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.22266471,14735 -182959,CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.7572847,427 -182966,CCOC(=O)c1c(O)cc(C)cc1Nc1ccccc1,0,0.55489826,2251 -182980,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.1380461,20765 -182982,CCOCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.24775472,13036 -182986,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,1,0.7234472,596 -183015,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)OC,0,0.18523401,17453 -183030,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cccs1,0,0.2536081,12637 -183033,Cc1cc(C)c(S(=O)(=O)NCc2cccnc2)c(C)c1,0,0.3454218,7696 -183059,Nc1ccc(N=Nc2ccccc2)c2cccnc12,0,0.69822997,762 -183066,Cc1cc(C)cc(CC(CC(=O)Nc2ccc(Cl)cc2)C(=O)O)c1,0,0.2519935,12760 -183067,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1,0,0.36890388,6833 -183069,Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.46314508,4029 -183073,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2,0,0.11079193,22394 -183074,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1Cl,0,0.14027049,20628 -183077,O=C(NCc1ccccc1)c1cc[n+]([O-])cc1,0,0.133666,21030 -183088,CCCCn1c(SCC(=O)OCC)nc2c(sc(=S)n2-c2ccccc2OC)c1=O,0,0.14111584,20577 -183092,Cc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1C,0,0.24896728,12948 -183108,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O,0,0.5115898,2964 -183110,Cc1ccccc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.25576845,12484 -183112,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccccc1,0,0.22583775,14518 -183125,CC(C)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.39725393,5845 -183140,COc1cccc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)c1OC,0,0.61263716,1535 -183148,Cc1ccc(S(=O)(=O)c2cc3ccc(O)cc3oc2=O)cc1C,1,0.7823675,328 -183153,CC(=O)Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.59076256,1806 -183158,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)n(-c2ccccc2)n1,0,0.33832237,7983 -183159,CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1,0,0.16540086,18862 -183162,COCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.2066759,15860 -183172,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c(OC)c1,0,0.25357234,12640 -183178,Cc1ccc(C)c(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.46448424,4003 -183183,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)N2CCCCC2)cc1,0,0.14578804,20269 -183186,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OCC)c3)S2)C1,0,0.45672327,4157 -183188,COC(=O)NC1c2ccccc2Oc2ccccc21,0,0.42718074,4934 -183193,CCN(CC)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.47923708,3671 -183195,N=C1SCC(=O)N1c1ccccc1Cl,0,0.20961253,15653 -183197,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)O)cc3)cc2C1=O,0,0.18075886,17793 -183211,CCCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.262742,12033 -183212,CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.24300876,13352 -183215,O=C(NCCCn1ccnc1)c1ccccc1Br,0,0.22894387,14319 -183236,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)c(OC)c1,0,0.111218415,22383 -183257,Cc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12,0,0.46609846,3976 -183267,COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1,0,0.38795024,6178 -183274,CCOc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.30984628,9360 -183295,NC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,0.24987239,12888 -183305,Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1,0,0.40033787,5747 -183312,COc1cccc(C(=O)CC(=O)C(=O)Nc2ccc(C)cc2Cl)c1,0,0.24340713,13323 -183320,O=C1CCC([N+](=O)[O-])C(c2ccccc2F)N1,0,0.16775474,18700 -183329,C/C(=N\NC(=O)c1cccs1)c1ccncc1,0,0.4951809,3290 -183342,O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1cccs1,1,0.8714026,105 -183350,CCOC(=O)NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1,0,0.44405755,4480 -183352,CCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.25051764,12840 -183360,CN(C)c1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.66907364,973 -183374,O=C(NCCCn1ccnc1)c1ccccc1Cl,0,0.22235808,14761 -183382,CCCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.28243658,10866 -183383,COc1cc(OC)cc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1,0,0.4228486,5065 -183423,COc1ccc2nc3oc(C(=O)NCCCOC(C)C)cc3cc2c1,0,0.45387727,4230 -183435,CN(C)N1C(N)=C(C#N)C(c2ccccc2Cl)C2=C1CCCC2=O,0,0.4979561,3236 -183442,Cc1cccc(-c2nc3ccccc3c(=O)n2N)c1,0,0.41812196,5205 -183444,CC(=O)c1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1,0,0.47478825,3769 -183474,COC(=O)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12,0,0.6254667,1416 -183476,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.54384756,2418 -183488,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2Cl)cc1,0,0.20887369,15718 -183495,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl,0,0.17177506,18405 -183500,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O,0,0.26006362,12207 -183512,CCOc1ccccc1NC(=O)C(=O)CC(=O)c1cccc(OC)c1,0,0.23986699,13567 -183527,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.52970815,2677 -183537,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.17887326,17930 -183551,O=S1(=O)N(Cc2ccccc2F)CCCN1Cc1c(F)cccc1Cl,0,0.27970088,11005 -183601,O=C(/C=C/c1ccc(Cl)cc1)NCCCn1ccnc1,0,0.29630154,10097 -183613,C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br,0,0.5380537,2533 -183624,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3F)CC2)cc(OC)c1,0,0.26147985,12117 -183628,Cc1ccc(-c2onc3ccc(Br)cc23)cc1,0,0.4441817,4475 -183630,CCOC(=O)CN1C(=O)N(c2ccccc2OC)S(=O)(=O)c2ccccc21,0,0.33089197,8321 -183631,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)C1,0,0.40741113,5548 -183652,COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)cccc2C)cc1,0,0.38299134,6363 -183654,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.17817105,17981 -183673,CC(C)(C)c1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1,0,0.13085108,21227 -183674,COc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.12543327,21587 -183677,COC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.2010037,16277 -183680,Cc1c(Cl)cccc1NC(=O)CC(Cc1ccccc1)C(=O)O,0,0.23454545,13928 -183697,CC(C)OCCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.28401828,10765 -183700,CCOc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.36070836,7134 -183703,Fc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.24164546,13442 -183718,Cc1ccc(CN2CCCN(Cc3c(F)cccc3Cl)S2(=O)=O)cc1,0,0.26373154,11973 -183730,CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1,0,0.2697725,11586 -183739,CSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.27269527,11423 -183740,COc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1OC,0,0.06199109,23942 -183741,CN(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.18987332,17120 -183742,CC(C)CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.13682866,20839 -183746,COc1cc(C(CC(=O)Nc2cc(C)ccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.5227042,2795 -183752,COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1,0,0.11873485,21983 -183753,CC(C)(C)Nc1c2ccccc2nc2ccccc12,1,0.63131744,1351 -183773,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1OC,0,0.18767546,17272 -183775,CCc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.40134045,5717 -183777,Fc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1,0,0.309711,9367 -183778,CC(C)CCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.32864046,8427 -183783,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1Cl,0,0.123960584,21675 -183804,O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1,0,0.2709217,11527 -183805,O=C1c2cccnc2C(=O)N1c1cccc([N+](=O)[O-])c1,0,0.3867254,6232 -183817,O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.41744336,5223 -183820,COc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.41611728,5268 -183823,CCOc1c(OC)cccc1C(=O)NCC1(c2ccccc2)CCCC1,0,0.3157239,9039 -183824,COc1ccc(OC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.17469102,18215 -183852,CNS(=O)(=O)c1cn(CC(=O)NCc2cccc(OC)c2)cc1S(=O)(=O)NC,0,0.17069271,18475 -183860,COCc1c(Br)c(C)nc2sc3c(=O)[nH]nnc3c12,0,0.5139473,2921 -183867,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.15401655,19688 -183868,O=[N+]([O-])c1ccc(O)c(P(=O)(c2ccccc2)c2ccccc2)c1,0,0.6547237,1116 -183871,Cc1ccc2c(c1)/C(=C/c1ccccc1F)C(=O)N2,0,0.7540783,435 -183874,COc1ccc(C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1OC,0,0.23517491,13888 -183883,CCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.258618,12309 -183919,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F,0,0.24267666,13371 -183950,CN1C(=O)C2(OCC(C)([N+](=O)[O-])CO2)c2ccccc21,0,0.25464576,12553 -183959,O=C(O)CC(NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.18994918,17111 -183961,Cc1ccccc1-c1nnn(Cc2ccc(F)cc2Cl)n1,0,0.361057,7126 -183965,CCCN1CCN(CCNC(=O)Nc2ccccc2Cl)CC1,0,0.16715957,18750 -183971,C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1,0,0.5158228,2901 -183975,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1F,0,0.4676704,3937 -183976,Cc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl,0,0.75786626,426 -183981,COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)cc1,0,0.33885336,7966 -183982,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.23634137,13820 -183998,CC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1,0,0.48569977,3501 -184003,CCOc1ccc(CNC(=O)Nc2ccccc2)cc1,0,0.30976927,9365 -184005,CCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1,0,0.37935248,6481 -184012,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.27500448,11299 -184014,COCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.12349584,21714 -184030,CCCNS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.35226715,7445 -184036,Cc1c(C)n(C)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc12,0,0.40445825,5629 -184040,CCCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.42985332,4850 -184061,CCOC(=O)c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0,0.53686714,2550 -184084,COc1ccc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1,0,0.22575583,14522 -184111,CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,0,0.33979437,7935 -184121,COc1ccc(C(CC(=O)Nc2cc(C)ccn2)N2Cc3ccccc3C2=O)cc1,0,0.35015702,7519 -184133,Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.14219245,20502 -184156,Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1,0,0.45885503,4109 -184157,CCc1cc2c(=O)oc(-c3ccc(Br)cc3)nc2s1,0,0.5580232,2220 -184167,CCC(C)NC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1,0,0.17128533,18444 -184170,CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.20658922,15874 -184185,COc1cc(C(=O)NCCOc2ccccc2)cc(OC)c1OC,0,0.39437023,5952 -184190,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)cc12,0,0.26916718,11615 -184196,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(CC)cc2)c(=O)[nH]1,0,0.14759545,20135 -184202,Cc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1,0,0.77210945,374 -184217,COC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.2402521,13546 -184222,Cc1ccnc(NCc2ccc(Br)cc2)c1,0,0.38651386,6240 -184225,CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2682879,11669 -184232,CCOc1ccc(S(=O)(=O)c2c[nH]c3ccccc3c2=O)cc1,0,0.5389532,2513 -184250,CCCCN(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.16325434,19022 -184285,CCc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.2793633,11023 -184296,CC(C)(C)CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.36589563,6936 -184308,CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1,1,0.22629938,14484 -184313,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccccc1,0,0.65551406,1104 -184314,CC1CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,0,0.13425471,21005 -184327,Cc1ccc(N=Nc2c(N)n[nH]c2N)cc1,0,0.47476056,3771 -184331,Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.3740244,6644 -184336,Cc1ccc(OCCNC(=O)c2ccccc2F)cc1,0,0.320179,8825 -184337,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC,0,0.4221124,5090 -184374,Cc1cccc(CCNCc2c(C(=O)O)c(C)n(-c3ccccc3)c2C)c1,0,0.3147703,9085 -184391,COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)C2=S)cc1OC,0,0.24182278,13431 -184397,COc1cc(Cl)c(C)cc1N1C(=O)CN(Cc2ccccc2)C1=S,0,0.21593764,15198 -184410,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.220567,14890 -184422,CCOc1ccccc1Oc1coc2cc(OC(=O)N(C)C)ccc2c1=O,0,0.29988468,9895 -184433,CN(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.44752213,4391 -184448,CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,0,0.39386627,5976 -184483,Cc1cc(C)cc(NC(=O)CCOc2ccccc2)c1,0,0.22404711,14644 -184497,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1,0,0.4444694,4467 -184503,CN(C)CCNC(=O)c1nn(C)c2c1CCc1ccccc1-2,0,0.33999985,7925 -184514,COc1ccc(C2=NC(C)(C)Cc3cc(OC)c(OC)cc32)cc1,0,0.7217782,604 -184524,Cc1nnc(N/N=C/c2cccc(C(F)(F)F)c2)n1N,0,0.46640503,3963 -184532,Cc1ccc(C(C)C)c(OCCSc2nc3ccccc3n2CC(=O)O)c1,0,0.30317134,9706 -184534,COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2ccccc2OC)cc1,0,0.6845283,863 -184570,CCOc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.54585445,2383 -184584,O=C(O)C1C2CCC(C2)C1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1908728,17043 -184587,CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.3634211,7038 -184590,O=[N+]([O-])c1cccc2c1ccc1ncccc12,0,0.6530519,1137 -184593,COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1,0,0.19997704,16349 -184610,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.36046287,7144 -184624,CC1=C(C(=O)Nc2cccc(C(=O)NC(C)C)c2)SCCO1,0,0.13579433,20915 -184631,CC1=C2[C@@H]3OC(=O)[C@H](C)C3CC[C@@]2(C)C=CC1=O,0,0.3958818,5904 -184634,CCOCCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.16124411,19193 -184651,Cc1ccc(CNC(=O)CCSCc2ccccc2C)cc1,0,0.22157489,14823 -184671,CCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.17719541,18049 -184681,CN(C)CCN(Cc1ccccc1)C(=O)c1ccc2ccccc2n1,0,0.32905346,8410 -184726,CC(C)NC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.2213597,14836 -184734,Cc1ccc(CS(=O)(=O)CCC(=O)NCCc2ccccc2)cc1,0,0.1756884,18149 -184736,CCOc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OCC,0,0.22235341,14763 -184742,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1,0,0.26674455,11776 -184746,COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.11148342,22364 -184753,CC(=O)N(Nc1ccccc1)c1ccccc1,0,0.310828,9304 -184759,COC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1,0,0.21778867,15072 -184777,CCN(c1cccc(C)c1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.3204736,8811 -184792,CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.23652834,13805 -184795,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br,0,0.121393144,21838 -184826,O=C1CSC(c2ccccc2F)N1c1ccccc1F,0,0.27861774,11075 -184830,CCCN1CCN(C(=O)c2ccc3nc(CC)c(CC)nc3c2)CC1,0,0.34732243,7624 -184846,CCCC(=O)O/N=C(\c1ccccc1)c1ccncc1,0,0.3271163,8497 -184847,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCCC1,0,0.42500538,4994 -184859,COc1ccc(CCNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.28157675,10913 -184886,COC(=O)c1ccc(Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1,0,0.38686118,6223 -184887,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.19979623,16364 -184908,COc1ccc(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)cc1,0,0.46865585,3910 -184956,CCCCN(C)Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,0,0.6561272,1095 -184979,COc1ccc(NC(=O)C2Cc3cccc(OC)c3O/C2=N\O)cc1,0,0.4717653,3836 -184980,CC1CCN(c2ccc3nnc(CCC(=O)NCCCOC(C)C)n3n2)CC1,0,0.0874238,23362 -184997,COc1cc(CNC(=O)C2CCCC2)cc(OC)c1OC,0,0.28549168,10678 -185017,COc1cccc(-n2cc(C(=O)NCCCOC(C)C)c3ccccc3c2=O)c1,0,0.2870377,10593 -185027,Cc1ccc(Cn2cc(CCC(=O)O)c3ccccc32)cc1,0,0.35551733,7328 -185031,CCOC(=O)C(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.078781955,23615 -185037,CN(C)c1ccc(C(CNC(=O)c2cccs2)N(C)C)cc1,0,0.28424114,10753 -185050,CCC(C)NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.0835725,23460 -185061,COc1ccc(C(=O)Cc2cc3ccccc3oc2=O)cc1,0,0.41059473,5455 -185062,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OC)cc2)s1,0,0.12505795,21610 -185075,CCOC(CNC(=O)c1cccn2c(=O)c3c(C)c(C)sc3nc12)OCC,0,0.32795867,8460 -185079,COc1ccc(OC)c(Nc2c3ccccc3nc3ccccc23)c1,1,0.7942975,287 -185090,O=C(CCSCc1ccccc1F)NCc1ccc(F)cc1,0,0.12032256,21902 -185095,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.50290823,3145 -185107,Cc1c(OC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.2521297,12749 -185109,C/C(=C\c1ccc(F)cc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.598317,1709 -185111,O=c1ccc2ccc(OCc3ccccc3)cc2o1,0,0.3925517,6019 -185119,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccn2)cc1OC,0,0.47955948,3659 -185121,COC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.08758687,23353 -185133,COc1ccc2c(c1OC)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O,0,0.5565393,2238 -185143,CC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3,0,0.3927966,6007 -185151,COc1ccc(-c2cn(-c3ccc(C)cc3C)c(=S)[nH]2)cc1OC,0,0.490527,3400 -185208,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1,0,0.23176049,14127 -185237,CCC(c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccc(OC)cc1)N(C)C,0,0.17635679,18112 -185240,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl,0,0.10441486,22693 -185244,Clc1ccc(CNc2ncccn2)cc1,0,0.2910751,10371 -185251,Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)c1,0,0.4456908,4444 -185261,CS(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.23174077,14129 -185263,Cc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1C,0,0.17858925,17952 -185267,O=C(CNC(=O)c1ccccc1F)NCCc1ccc(Cl)cc1,0,0.118696116,21988 -185277,CC(C)NC(=S)N1CCCN(c2ncccc2[N+](=O)[O-])CC1,0,0.25291973,12696 -185280,CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1,0,0.49224085,3362 -185361,CCCNC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1,0,0.23924464,13614 -185372,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1,0,0.50741524,3053 -185419,O=S(=O)(NCC1CC1)c1ccc(F)c(Cl)c1,0,0.22132017,14840 -185442,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1,0,0.49809954,3228 -185465,O=C(NCC1COc2ccccc2O1)c1cccs1,0,0.19001663,17105 -185470,CCc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.20763654,15795 -185482,O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1,0,0.39694208,5859 -185485,CC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1,0,0.10966684,22439 -185488,Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1,0,0.3145527,9098 -185495,NC(=O)c1ccccc1NCC(=O)c1ccc(F)cc1,0,0.24278454,13369 -185507,NNC(=O)c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N,1,0.8883094,76 -185512,COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.3923815,6026 -185522,COc1ccc(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)cc1,0,0.40219304,5694 -185552,COc1ccccc1CN(C)C(=O)CNC(=O)c1cccc(Cl)c1,0,0.12995143,21300 -185556,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.22622594,14491 -185557,CC(C)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.20903905,15702 -185577,COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1,0,0.09386259,23142 -185579,Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1,0,0.3762255,6574 -185581,O=S(=O)(NCCN1CCCC1)c1ccc(Cl)cc1,0,0.246867,13088 -185583,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.5452253,2389 -185591,COc1cc(N2C(=O)CSC2=S)cc(OC)c1OC,0,0.5108686,2978 -185604,Cc1nc(N)nc(N/N=C/c2c(F)cccc2Cl)n1,0,0.45928767,4103 -185614,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C#N)cc1,0,0.3795885,6471 -185625,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C,0,0.44695887,4403 -185654,O=S(=O)(NC1Cc2ccccc2C1)c1ccccc1,0,0.35183248,7466 -185670,COC(=O)c1ccc(COC(=O)c2cccnc2Cl)cc1,0,0.2056349,15944 -185690,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1,0,0.25712886,12411 -185702,Cc1ccc(S(C)=O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.3230624,8689 -185703,O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1,0,0.2565519,12434 -185725,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccccc1,0,0.65176827,1145 -185735,O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1,0,0.20959541,15654 -185754,O/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.64474446,1207 -185760,COc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1F,0,0.391784,6044 -185772,COC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.27137488,11491 -185789,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)c1,0,0.19477144,16737 -185790,O=c1onc(-c2c(F)cccc2F)n1-c1ccccc1Cl,0,0.60290647,1663 -185799,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,0,0.4506668,4315 -185804,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Cl)nc2c1,0,0.40015998,5751 -185813,CC1=C(C)CC(C(=O)NCc2c(F)cccc2Cl)C(C(=O)O)C1,0,0.21894784,15005 -185815,N#Cc1cncc(C#Cc2ccccc2)c1,0,0.6543413,1122 -185833,CS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)c2ccccc2)cc1,0,0.28129578,10930 -185836,CC(C)N1CC(COc2ccc(Cl)cc2Cl)OC1=O,0,0.26451632,11915 -185839,O=c1c2[nH]cnc2n(-c2cccc(Br)c2)c(=O)n1Cc1ccccc1,0,0.27612016,11236 -185842,O=C(N/N=C/c1c(F)cccc1Cl)C1CC1,0,0.26411277,11947 -185865,N#Cc1ccc(CNC(=O)N2CCOCC2)cc1,0,0.17271328,18334 -185888,CC(C)(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.3163578,9009 -185897,O=C(O)CCSC1CC(=O)N(c2ccccc2)C1=O,0,0.10517779,22664 -185899,Cc1nc(-c2ccccn2)nc(N(C)c2ccccc2)c1Cl,0,0.71952575,617 -185912,CCCc1cnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1,0,0.21973084,14950 -185922,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3F)cc2)n1,0,0.3560421,7300 -185925,O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.3074473,9476 -185932,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.20628083,15891 -185935,C=CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.32349533,8672 -185940,N#Cc1cccnc1N1CCN(C(=O)c2cccs2)CC1,0,0.2360467,13845 -185943,COc1cc(SC)ccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.58344394,1896 -185953,O=C1CSC(=S)N1c1cccc(Cl)c1,0,0.14030443,20622 -185964,Cc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.66416025,1015 -185969,Cc1ccc2cc(NC(=O)c3ccccc3)ccc2n1,0,0.48720437,3465 -185980,O=[N+]([O-])c1ccc2oc(C(O)c3cccc(Cl)c3)cc2c1,0,0.71911013,621 -185983,COc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.2400544,13556 -186026,O=C(O)c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08560958,23405 -186030,CCc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.54245305,2447 -186039,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3C(=O)O)ccc12,0,0.19168171,16986 -186042,COCCNC(=O)CSc1ccccc1C(=O)NC1CCSc2ccccc21,0,0.124480225,21643 -186049,COC(=O)c1ccc(CO/N=C/c2ccccc2OC)cc1,0,0.47026026,3868 -186051,CC(C)N(Cc1ccccc1)C(=O)c1cccs1,0,0.21215186,15460 -186067,CCCCc1ccc(NC(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)c(C)c1,1,0.55454314,2260 -186083,CCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C,0,0.25678858,12421 -186100,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3Cl)c2cc1C,0,0.6579081,1076 -186102,O=C(NOC(=O)c1c(F)cccc1Cl)c1ccc(Cl)c(Cl)c1,0,0.29353577,10266 -186112,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,0,0.7394788,507 -186129,CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.075673595,23704 -186133,Cc1ccc2nc3c(nc2c1C)CCCC3,0,0.6897439,824 -186137,O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)cc1,0,0.32510537,8592 -186141,COC(=O)c1ccc(COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.16887377,18615 -186152,Cc1cc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2ccccc2n1,0,0.46481442,3998 -186156,Cc1cc(NC(=O)Nc2cc(F)ccc2C)n(C)n1,0,0.25786537,12364 -186167,O=C(Nc1ccccc1)Nn1cnnc1,0,0.2646017,11913 -186181,O=C(NCc1ccccc1Cl)c1cnc2ccccc2n1,0,0.23663242,13800 -186186,CCc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1,0,0.64164543,1247 -186193,Cc1cc(NC(=O)c2ccccc2)n(C)n1,0,0.26131853,12124 -186194,Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.648832,1167 -186196,Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2ccccc2)n1,0,0.12874909,21374 -186204,COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2C)cc1,0,0.6909352,818 -186239,O=C1Nc2ccccc2C1C(C[N+](=O)[O-])c1ccccc1,0,0.4226783,5070 -186248,N#CCCN(Cc1ccccc1)C(=O)c1nccnc1C(=O)O,0,0.106827006,22589 -186250,CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)no1,0,0.2172166,15107 -186270,O=C(O)CCCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.13905238,20701 -186271,COc1cc2c(cc1OC)C(C)N(C(=O)Nc1ccccc1)CC2,1,0.35173425,7473 -186290,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl,0,0.4499183,4339 -186311,COc1ccc(CN(C)C(=O)c2cnc(C)cn2)c(OC)c1OC,0,0.28089413,10950 -186318,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1,0,0.16884816,18616 -186326,CSc1ncccc1C(=O)Nc1nccs1,0,0.21008255,15616 -186330,CC(C)[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1,0,0.101703115,22824 -186340,COc1ccccc1CN(C)C(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12,0,0.6047411,1632 -186350,COc1ccc(C2=NN(C(=O)c3ccncc3)C(c3ccccc3O)C2)cc1,0,0.8373435,174 -186357,CC(=O)NCc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.22298878,14719 -186365,CC(Sc1nc2ccccc2s1)C(=O)N(C)Cc1ccccc1,0,0.30718789,9486 -186368,CCOc1ccc(C(=O)CCC(=O)N2CCC(C(=O)OC)CC2)cc1,0,0.16290408,19049 -186371,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1,0,0.21012267,15615 -186377,Cc1ccc2c(COC(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1,0,0.43639413,4676 -186381,CC(C)NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.09647393,23050 -186382,CC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.22342786,14689 -186403,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.3138562,9139 -186412,COc1ccc(Br)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1,0,0.42236143,5082 -186424,CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.23037106,14214 -186433,N#Cc1ccccc1COC(=O)c1cc(=O)c2ccccc2o1,0,0.21078777,15571 -186434,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(F)cc1,0,0.18297315,17612 -186445,O=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br,0,0.26183194,12095 -186447,COc1cc(SC)ccc1C(=O)NCC1CCCCC1,0,0.29131308,10359 -186455,NS(=O)(=O)c1ccc(CCNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.24158126,13447 -186466,Cn1cccc1C(=O)NCCc1ccccc1,0,0.2507158,12824 -186468,CC(=O)c1cc(F)ccc1OCC(=O)N1CCCc2ccccc21,0,0.09756421,23007 -186475,COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)c1,0,0.196375,16627 -186497,CC(NC(=O)Cc1ccsc1)c1ccc(Cl)cc1Cl,0,0.27519533,11284 -186525,CCOc1ccc(CCNC(=O)CCOc2cc(C)ccc2C)cc1OCC,0,0.15791027,19400 -186536,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)OCC)CC2)c1C,0,0.20107624,16272 -186573,Cc1cc(C)c2[nH]c(O)c(N=Nc3ccc(C(=O)O)cc3)c2c1,0,0.42318362,5055 -186574,CN(CC(=O)NCc1ccc(F)cc1)Cc1cccc(Cl)c1,0,0.32519048,8587 -186586,CN(C)/C=N/c1nc(-c2ccc3ccccc3c2)cs1,0,0.53376186,2608 -186590,NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.1326453,21096 -186598,N#Cc1ccc(COC(=O)c2cnc3ccccc3n2)cc1,0,0.2863372,10632 -186604,COc1ccccc1C(=O)NC(C)c1cccc2ccccc12,0,0.4596956,4096 -186611,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.12810941,21419 -186656,O=C(CNc1cccc([N+](=O)[O-])c1)NCCCc1ccccc1,0,0.15217274,19838 -186687,CCOC(=O)Cc1csc(NC(=O)c2ccc3ccccc3n2)n1,0,0.25707957,12413 -186694,Cc1ccc(NC(=O)CN(C)C(=O)Cc2c(Cl)cccc2Cl)cc1,0,0.26542953,11864 -186709,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cccc(S(C)(=O)=O)c1)CC2,0,0.30362585,9684 -186712,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.2160934,15183 -186716,COc1ccc(F)cc1CN1CCN(CC(=O)N2CCc3ccccc32)CC1,0,0.14678188,20194 -186720,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1cccc(C(F)(F)F)c1,0,0.17982559,17852 -186728,CNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.16174597,19151 -186751,CCNC(=O)C(C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.09954918,22921 -186781,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1C,0,0.29652828,10087 -186782,CC(C)(C)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.09559081,23077 -186786,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.2520263,12757 -186819,COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,0,0.8708081,106 -186834,O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.20419511,16048 -186839,C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1,0,0.12356869,21706 -186859,COc1ccc(OC)c(CC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.39098725,6066 -186862,COc1ccc(CCC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1OC,0,0.23425849,13951 -186882,O=C(O)c1cc2c(cc1NC(=O)c1c(F)cccc1Cl)OCCCO2,0,0.14536574,20293 -186895,CCN(CC)C(=O)c1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.15320338,19754 -186915,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.25951332,12241 -186921,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.13118757,21200 -186943,CN(C)S(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.10848922,22501 -186947,Cc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc1,0,0.1079353,22529 -186948,CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccccc2)cc1,0,0.12929617,21337 -186950,CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C#N)C2CC2)cc1,0,0.2505131,12841 -186954,Cc1ccc(CNC(=O)Nc2ccccc2)c(C)c1,0,0.28642845,10623 -186993,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.27732232,11160 -187000,COc1ccccc1CNC(=O)CN(C)Cc1ccc(SC)cc1,0,0.2941276,10228 -187005,Cc1cccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.16176368,19148 -187020,Cc1csc(NC(=S)NC(=O)c2ccccc2)n1,0,0.312313,9225 -187026,COc1ccc(CCNC(=O)c2cc3c(F)cccc3s2)cc1OC,0,0.5133978,2931 -187032,COc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N(C)CCc1cccnc1,0,0.10877778,22491 -187038,CC(NC(=O)CN(C)Cc1ccc(Br)cc1)c1ccccc1,0,0.23559448,13866 -187042,NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.25033417,12855 -187044,CSc1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.38675883,6229 -187075,NC(N)=N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,0,0.60127413,1682 -187102,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCC(F)(F)F,0,0.14177053,20532 -187108,CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)CC1,0,0.049720395,24057 -187116,O=C(Cc1ccccc1F)Nc1nc(-c2ccc(F)cc2)cs1,0,0.41960493,5168 -187120,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2,0,0.7180296,630 -187129,Cc1cc(C)cc(CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.27507988,11295 -187142,CC(NC(=O)CN1C(=O)NC(C)(c2cccc3ccccc23)C1=O)c1ccccc1,0,0.3423384,7824 -187153,CCC(NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(C)cc1,0,0.14264628,20468 -187156,COc1ccc(CCN(C)CC(O)COc2ccc(C(C)=O)cc2OC)cc1OC,0,0.38423514,6315 -187160,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,0,0.53603745,2569 -187161,CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.4232349,5052 -187162,COc1ccc(CNc2ncnc3ccccc23)cc1,0,0.4618919,4057 -187174,O=C(CSc1nncn1-c1ccccc1)N1CCCC1,0,0.09553476,23082 -187177,COc1cccc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)c1OC,0,0.1980499,16496 -187192,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(C#N)c1,0,0.16966283,18559 -187210,O=C(COC(=O)c1ccccc1F)NC1CCCC1,0,0.1274354,21459 -187216,O=C(NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2,0,0.23637475,13819 -187219,O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(F)c(F)c1F,0,0.12122583,21849 -187242,COC(=O)c1cc(OC(=O)CCc2ccc(OC)c(OC)c2)cc(C(=O)OC)c1,0,0.27269256,11424 -187246,CCOc1cc(C(=O)N2CCNC(=O)C2)cc(Br)c1OC,0,0.2979178,10008 -187260,CCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC,0,0.22970907,14269 -187264,COc1ccc(C(C)=O)cc1COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.30944383,9378 -187281,N#Cc1ccc(C(=O)NC2CCCCCCC2)cc1,0,0.27590048,11248 -187288,CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.26048917,12178 -187342,O=C(CC1CCCC1)Nc1cccc(Br)c1,0,0.18883911,17184 -187367,O=C(OCC(=O)N1CCCC1)c1ccc(O)cc1,0,0.12192193,21805 -187375,COc1ccc(C(OCC(O)CNCCc2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc2)cc1,0,0.5748454,1999 -187389,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c(OCC)c(OC)c1)n2C,0,0.52980226,2674 -187395,COc1ccc(C(=O)CNc2ccccc2Br)cc1,0,0.36951908,6811 -187397,O=C(O)c1cccc(-n2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3c2=O)c1,0,0.58442396,1878 -187407,CCCCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1OC,0,0.1362173,20886 -187411,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C)c(C)c3)CC2)cc1,0,0.090171576,23269 -187415,CCC(=O)c1ccc(OCC(O)CNCCc2ccc(Cl)cc2)cc1,0,0.39990008,5758 -187421,COc1ccc(CCN(C)CC(O)COc2c(C)ccc(C)c2C)cc1OC,0,0.51962435,2843 -187461,COc1ccc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1F,0,0.3128036,9191 -187466,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1,0,0.23187193,14118 -187475,CN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2Cl)c1,0,0.23809709,13699 -187490,COc1cccc(NC2=NCCCCC2)c1,0,0.25908974,12273 -187497,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Cl,0,0.24753638,13048 -187525,COc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(OC)c1,0,0.20606014,15912 -187528,Cc1cccc(NC(=O)c2cc[n+]([O-])cc2)c1C,0,0.23058635,14203 -187535,O=C(CCc1ccccc1O)NC1CCCc2ccccc21,0,0.31389323,9137 -187539,COc1ccccc1CNC(=O)c1cc(C(C)C)nc2ccccc12,0,0.32901284,8413 -187547,CCOc1cc(Br)c(CN2C(=O)NC3(CCCCCC3)C2=O)cc1OCC,0,0.3779351,6515 -187551,Cc1nn(-c2ccccc2)c(NC(=O)c2ccccc2)c1Br,0,0.48195943,3596 -187559,COc1ccc(C(=O)N/C(=C\c2ccc(OC)c(OC)c2)C(=O)N2CCCCC2)cc1,0,0.120325655,21901 -187567,CN(C)CC(C)(C)CNCc1cc(=O)oc2ccc3ccccc3c12,0,0.33074617,8330 -187586,NS(=O)(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.7649077,399 -187592,CC(C)N(Cc1ccccc1)C(=O)CC(=O)N(Cc1ccccc1)C(C)C,0,0.16245292,19090 -187593,C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1F,0,0.1574653,19439 -187595,COc1ccccc1CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.20114236,16268 -187599,COc1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.33217195,8274 -187603,COCCNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.3672907,6887 -187610,CC(C)c1ccccc1NC1=NCCCS1,0,0.32174352,8746 -187624,CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Br)cc1F,0,0.22666581,14465 -187641,O=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1Cl,0,0.31148857,9269 -187658,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2ccccc2)ccc1Cl,0,0.13089488,21221 -187669,CC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O,0,0.917858,39 -187674,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1,0,0.51745343,2878 -187708,O=C(O)c1cc(N/N=C/c2cccc3ccccc23)ccc1Cl,0,0.6042104,1643 -187713,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)ccc1Cl,0,0.24887846,12955 -187715,COc1ccc(C)cc1C(=O)CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.18951255,17145 -187727,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.2531731,12680 -187729,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(=O)[nH]c1,0,0.17927694,17907 -187748,O=c1c2ccccc2cnn1CCOc1cccc(Br)c1,0,0.2535585,12643 -187754,O=C(Cc1ccsc1)Nc1ccccc1F,0,0.26619363,11806 -187756,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)cc1,0,0.27598986,11243 -187764,O=C(O)/C=C/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08767933,23351 -187771,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.17263111,18339 -187777,Cc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1,0,0.1290263,21350 -187805,COc1ccc(/C(C)=N/N2CCCCC2)c(O)c1,0,0.36578435,6944 -187829,CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21,0,0.5428786,2439 -187879,CC(OCC(O)CN1CCCCC1CCO)c1ccc(Cl)cc1,0,0.17036404,18500 -187884,COc1cccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.21201959,15475 -187912,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCCCC2)c1,0,0.25612578,12461 -187930,O=[N+]([O-])c1cc(Cl)ccc1NCCc1ccccn1,0,0.3272447,8489 -187933,COc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1,0,0.59649277,1728 -187949,CC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.17323641,18300 -187963,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(N)=O,0,0.21843494,15038 -187965,COc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3F)C2=O)cc1,0,0.24689238,13086 -187966,O=C(NCCc1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1,0,0.2553912,12506 -187967,CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1,0,0.17724356,18044 -188017,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.15581268,19553 -188029,COc1ccc2c(c1)CCCC2NS(=O)(=O)OCC(Cl)(Cl)Cl,0,0.16862763,18633 -188057,CC(C)CC(NS(=O)(=O)c1ccccc1S(=O)(=O)NC(CC(C)C)C(=O)O)C(=O)O,0,0.1415744,20544 -188069,O=C1Cc2ccccc2C(=O)N1c1ccc(F)cc1Cl,0,0.4776738,3709 -188074,COCc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.2744155,11340 -188078,CCn1cc(C(=O)NCc2ccccc2F)c(=O)c2ccc(C)nc21,0,0.26398328,11959 -188088,COc1ccc(C2NS(=O)(=O)OCC2C)cc1,0,0.26380983,11968 -188094,COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1OC,0,0.35403168,7378 -188106,O=C(Cc1ccc(F)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.2331684,14017 -188116,COc1cc(C(=O)ONC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1OC,0,0.3823972,6389 -188154,CC(C)(Cc1cc(CC(C)(C)C(=O)O)cc(C(C)(C)C)c1)C(=O)O,0,0.2568297,12419 -188186,O=S1(=O)NC(c2ccccc2)CCO1,0,0.26626328,11804 -188190,COc1ccc(CC(O)COS(N)(=O)=O)cc1,0,0.28688467,10598 -188192,CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(C(C)(C)C)cc1,0,0.31670898,8991 -188212,C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)CN,0,0.27672955,11198 -188238,CC(C(=O)Nc1ccccc1)N(C)Cc1cccs1,0,0.1856147,17424 -188261,CCc1ncc(C)[nH]1,0,0.40735263,5551 -188265,COc1cc(CC(=O)OCc2ccccc2F)cc(OC)c1OC,0,0.4158526,5276 -188278,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.07917621,23608 -188281,CCNC(=O)NC(=O)C(C)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.17090434,18467 -188289,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O,0,0.22515534,14565 -188310,CC(NS(=O)(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.13971145,20664 -188337,Fc1ccc(/C=N/N2CCCCC2)c(F)c1,0,0.2423048,13398 -188345,CCCCOc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1OC,0,0.24014379,13552 -188353,CN(C)C(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.5315223,2640 -188354,O=C(CCNC(=O)c1ccco1)Nc1ccccc1,0,0.12248174,21773 -188369,CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.3317893,8286 -188371,C=CCC1NS(=O)(=O)O[C@H](CCCC)[C@@H]1O,0,0.2508759,12820 -188400,O=C(NC(NC(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F,0,0.41280952,5389 -188414,O=c1c2ccccc2cnn1Cc1ccc(Br)cc1F,0,0.3133256,9164 -188437,CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.17674372,18089 -188449,NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1,1,0.10877277,22492 -188452,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc(OC)c1OC,0,0.24533701,13174 -188468,Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.41348356,5355 -188472,CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1,1,0.7769427,349 -188479,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C(C)C,0,0.45720485,4151 -188480,Cc1csc(NC(=O)c2ccc3nc[nH]c3c2)n1,0,0.34352762,7781 -188481,O=C(O)COc1ccc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)cc1,0,0.29722103,10049 -188484,COc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,0,0.19977622,16369 -188514,CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CC2CCC1C2,0,0.28661835,10614 -188521,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Br)c1,0,0.13300772,21069 -188524,N#Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.17067139,18476 -188534,CC(=O)Oc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.24738553,13061 -188536,COc1ccc(NC(=O)CCC(=O)c2cccs2)c(OC)c1,0,0.10834058,22510 -188543,CC(=O)c1sc(NC(=O)Cc2c(F)cccc2Cl)nc1C,0,0.2617277,12102 -188546,Cc1ccc(C)c(NC(=S)NNc2ccc(F)cc2F)c1,0,0.47913137,3673 -188559,COc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl,0,0.19450125,16754 -188565,O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1,0,0.49666816,3264 -188589,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O,0,0.11299951,22289 -188615,CN1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1,0,0.29297835,10286 -188620,CNS(=O)(=O)c1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)ccc1C,0,0.23884785,13640 -188624,COc1ccc(CN(C)Cc2c(O)ccc3ccccc23)cc1,0,0.62980026,1362 -188645,O=C(CNC(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.119747505,21938 -188670,COc1cc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)cc(OC)c1OC,0,0.5756412,1990 -188679,CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.13302575,21067 -188680,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.20050408,16313 -188685,O=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1,0,0.40748608,5543 -188699,CC(=O)NC(CC(=O)N(C)C1CCCCC1)c1ccccc1,0,0.16339104,19010 -188702,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)F)c(Cl)c1,0,0.15366404,19716 -188708,O=C(CCNC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1,0,0.13469878,20979 -188734,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.31449738,9102 -188763,O=C(Nc1ccc(Cl)cc1)Nn1cnc2ccccc2c1=O,0,0.31802407,8931 -188777,CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.15538377,19580 -188797,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2ccccc2n1,0,0.35630286,7291 -188810,CC(NC(=O)CSc1nc2ccccc2n1C)c1ccccc1,0,0.26045525,12181 -188819,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)C1CC2CCC1C2,0,0.3010741,9835 -188821,CN(CC(=O)N1CCCC1)S(=O)(=O)c1cccc(Cl)c1,0,0.10030054,22892 -188824,Cc1ccnc(NC(=O)c2cccc(OC(F)F)c2)n1,0,0.28425816,10751 -188828,CCN(CC)c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.75023144,452 -188841,O=C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)c2ccccc2N1,0,0.30160332,9803 -188849,O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(CC(O)COc2ccccc2F)CC1,0,0.22442971,14626 -188850,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(OC)c1,0,0.1775409,18020 -188855,COc1ccccc1NS(=O)(=O)c1ccc2oc(N)nc2c1,0,0.3872563,6203 -188856,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O,0,0.1565413,19500 -188858,COc1ccc(-n2c(-c3ccc(Cl)cc3)c[nH]c2=S)cc1,0,0.3921839,6036 -188886,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Cl)c(OC)c(OC)c1)n2C,0,0.4476898,4385 -188894,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)/C=C/c1ccccc1,0,0.38539734,6279 -188900,COC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC,0,0.21797451,15064 -188907,COc1ccc(C2(C)NC(=O)N(CC(=O)NC(C)c3ccc(CC(C)C)cc3)C2=O)cc1,0,0.3835276,6336 -188917,CC(=O)N1CCC(C(=O)NCCOc2cccc(C)c2)CC1,0,0.13015582,21283 -188922,COc1cccc(C(=O)N(C)C(C)c2nc3ccccc3s2)c1,0,0.37945956,6478 -188927,CNS(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1C,0,0.14485823,20329 -188932,CC1CCCC(C)N1/N=C/c1ccc(O)cc1,0,0.3309509,8316 -188933,CCOC(CNc1ncnc2sc(-c3ccccc3)cc12)OCC,0,0.4432255,4503 -188944,Cc1ccc(S(=O)(=O)NNC(=O)/C=C/c2cccc(F)c2)cc1,0,0.49405843,3315 -188959,CN(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1,0,0.37236318,6700 -188983,CN(Cc1ccccc1)C(=O)CC(=O)N(C)Cc1ccccc1,0,0.23780383,13724 -188989,CC(C)C(C)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.16680771,18766 -188995,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)O)C1=O,0,0.16531128,18871 -189010,CS(=O)(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1,0,0.18836576,17214 -189017,O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)cn1,0,0.33720958,8030 -189019,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)cn1,0,0.32808954,8453 -189021,O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1,0,0.44925427,4350 -189023,CN(CC(=O)NCCc1ccc(F)cc1)Cc1ccc(Br)cc1,0,0.21320766,15374 -189029,CC(=O)N=c1scc(-c2ccccc2)n1-c1cccc(O)c1,0,0.38794243,6179 -189060,CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1,0,0.21962544,14959 -189063,CC(=O)CCc1ccc(OCC(O)CNCCOc2ccc(C)cc2)cc1,0,0.2819102,10894 -189064,COc1ccc(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.22846223,14355 -189074,CCS(=O)(=O)c1ccc2oc(Nc3ccc(OC)c(OC)c3)nc2c1,0,0.55672014,2237 -189076,CCCn1c(SCC(=O)NC)nc2sc3c(c2c1=O)CCC3,0,0.25318566,12679 -189093,COC(=O)C(Cc1ccccc1)NCC(=O)Nc1cccc(Cl)c1C,0,0.27653253,11210 -189107,Fc1ccc(N=Cc2ccc[nH]2)cc1,0,0.3650685,6968 -189114,COc1ccc(CNC(=O)CN(C)Cc2ccc(SC)cc2)cc1,0,0.32781222,8466 -189127,COc1ccc(CCNC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1,0,0.15944357,19314 -189131,C=CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.17953062,17875 -189151,NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCc2ccccc21,0,0.12944323,21328 -189164,COc1ccc(CCN(C)C(=O)c2cncc(Br)c2)cc1OC,0,0.3206872,8799 -189171,COc1ccc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.37582847,6589 -189189,CCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.14974968,19975 -189196,Fc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F,0,0.48370725,3552 -189215,CC(NC(=O)CSc1n[nH]c(N)n1)c1ccccc1,0,0.14363146,20410 -189217,Cc1ccc(CNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.1704694,18492 -189221,Cc1ccc(SCC(=O)NNC(=O)c2ccccc2)cc1C,0,0.19107361,17026 -189223,COc1ccc(C)cc1NC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1,0,0.44824645,4374 -189234,OC(CNCc1ccccc1Cl)COc1ccc(F)cc1,0,0.37074444,6764 -189237,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1OC(F)F,0,0.60985893,1574 -189244,CN(C)C(CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1,0,0.48480028,3527 -189247,O=C(NCc1ccncc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.20605312,15914 -189252,Cc1cccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)c1C,0,0.30144444,9811 -189266,NC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.21259016,15426 -189274,COc1ccccc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.31597602,9027 -189296,COc1ccc(CCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,0,0.47931144,3669 -189308,Cc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.13796365,20773 -189320,CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1,0,0.29886606,9947 -189327,CC1CCCC(C)N1NC(=O)Cc1ccccc1,0,0.24148796,13462 -189335,CCOc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.116403036,22101 -189338,Cc1cc(OCCCC(=O)NCCc2ccccn2)ccc1Cl,0,0.12628852,21539 -189342,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(OC)c1,0,0.13178663,21154 -189362,COc1ccccc1CNC(=O)c1sccc1-c1ccccc1,0,0.35914725,7196 -189384,CCn1cnc2c1c(=O)n(CC(=O)OC)c(=O)n2Cc1ccccc1,0,0.22725974,14431 -189386,CCCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2c(F)cccc2Cl)C1=O,0,0.15761672,19424 -189410,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ccccc2F)CC1,0,0.1915764,16993 -189416,OC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1,0,0.2782986,11097 -189425,CN(C)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.13083847,21228 -189431,O=C(COC(=O)c1ccc(F)cc1)NCCCc1ccccc1,0,0.12150601,21829 -189439,CCOc1ccccc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.42078847,5135 -189446,COc1ccccc1CCNC(=O)CNC(=O)c1ccc2ccccc2c1,0,0.20436068,16037 -189448,COc1ccc(C(C)=O)cc1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.25923946,12260 -189471,CC(C(=O)NCc1ccccc1Cl)N1C(=O)c2ccccc2C1=O,0,0.14623086,20228 -189491,COc1ccc(OC)c(NC(=O)CNC(c2ccccc2)c2ccccc2)c1,0,0.44052953,4567 -189498,NS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2cccs2)c1,0,0.11753832,22047 -189499,COc1cccc(CNC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.21244611,15435 -189511,COCCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1,0,0.12081744,21870 -189514,Cn1cccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.19172812,16984 -189515,CCOC(=O)Nc1ccc2c(CN(C)Cc3ccc(F)cc3)cc(=O)oc2c1,0,0.39992028,5756 -189520,CCCC(C)NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.1942626,16782 -189544,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.6348298,1305 -189552,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C(F)(F)F)c2)c1C,0,0.38278034,6373 -189557,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCCCC1,0,0.10585812,22631 -189579,COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1674768,18723 -189581,COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.26743,11729 -189597,Cc1cc2ccccn2c1C(=O)c1ccc(C#N)cc1,0,0.523998,2770 -189611,Cc1ccc(C)c2sc(NC(=O)C3CC3)nc12,0,0.39332873,5986 -189618,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.18252002,17648 -189623,O=C(COC(=O)c1cccc(OC(F)F)c1)NC1CCCC1,0,0.108282804,22515 -189625,Cc1cc(OC(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.43925917,4596 -189627,O=C(COC(=O)c1cc(Cl)ccc1Cl)NC1CCCC1,0,0.16230857,19101 -189647,Cc1cccc2c(N=O)c(O)n(CCc3ccccc3)c12,0,0.6147855,1512 -189670,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.26905444,11622 -189712,O=C(CNC(=O)c1ccccc1C(F)(F)F)N/N=C/c1cccs1,0,0.21767727,15083 -189717,Cc1ccc(C(=O)CSc2cc(C)[nH]c(=O)n2)cc1,0,0.17439917,18230 -189724,CC(=O)N1CCN=C1SCc1cccc(F)c1,0,0.11291481,22293 -189732,Cc1cc(SCc2ccccc2Cl)nc(=O)[nH]1,0,0.21579883,15207 -189738,Cc1cccc(CSc2[nH]c(=O)ncc2C)c1,0,0.2239398,14653 -189766,Cc1ccsc1C(=O)NCc1ccc(F)cc1,0,0.213931,15333 -189793,CN1/C(=C\C(=O)c2cccc([N+](=O)[O-])c2)Sc2ccccc21,0,0.7901129,301 -189798,Cc1ccc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2c1,0,0.25785223,12365 -189805,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccnc1,0,0.39424556,5959 -189822,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.21828257,15044 -189834,COc1ccccc1C(=O)NCC(=O)NCCc1ccc(Cl)cc1,0,0.13130185,21192 -189837,CN(C)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1,0,0.6753513,925 -189847,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1,0,0.19804169,16498 -189850,CCc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2)o1,0,0.23253183,14073 -189859,O=C(OCC(=O)N1CCCC1)c1c(Cl)cccc1Cl,0,0.102659725,22789 -189878,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.19447005,16761 -189880,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.18706799,17325 -189885,Cc1ccc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2c1C,0,0.28386697,10776 -189914,Cn1c(/C(C#N)=C(\O)c2ccc(Br)s2)nc2ccccc21,0,0.68895453,829 -189942,COc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1,0,0.39304516,5997 -189949,CCS(=O)(=O)N1CCN=C1SCc1ccccc1,0,0.19640483,16624 -189958,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.21905226,15000 -189984,NC(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.21596818,15196 -189986,COc1cccc(/C=C2\CCCCC2=O)c1,0,0.37447184,6631 -190003,Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN(C)CC2)cc1,0,0.072212055,23785 -190010,CCC(C(=O)OC)n1cnc2c(oc3ccccc32)c1=O,0,0.25792184,12359 -190014,CCCC1(c2ccccc2)NC(=O)NC1=O,0,0.16883011,18618 -190030,CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.21604575,15187 -190033,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.20447762,16030 -190034,CC(=O)N1CCN=C1SCc1cccc(C)c1,0,0.18204603,17689 -190038,CCc1cccc2c(C(=O)C(NC(C)CC)c3ccccc3)c[nH]c12,0,0.14229588,20495 -190043,CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.14498825,20322 -190063,CCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.40141153,5714 -190065,CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.1459784,20248 -190074,COC(=O)C1CN(C(=O)c2cccc(OC(F)F)c2)c2ccccc2O1,0,0.23109892,14175 -190075,COc1ccc(CN(C)C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1F,0,0.11828697,22010 -190078,O=[N+]([O-])c1ccc(C(O)CN2CCOCC2)cc1,0,0.23707935,13772 -190100,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1,0,0.11661285,22090 -190108,O=C(c1ccccc1)N1CCN(CCc2ccccn2)CC1,0,0.26829293,11668 -190113,[N-]=[N+]=NC1CC(CO)OC1n1ccc(=O)[nH]c1=O,0,0.26154545,12115 -190136,COc1ccc(CNC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1,0,0.17679016,18084 -190155,COc1ccccc1CNC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.24789107,13024 -190163,CCN(CC)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.11428676,22222 -190170,O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)ccc1Cl,1,0.7505029,451 -190173,NC(=O)c1ccccc1OCc1nc2ccccc2s1,0,0.33350718,8207 -190189,CON(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.20888293,15717 -190190,CCS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.19123375,17016 -190214,COCCn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1,0,0.4353841,4701 -190224,O=C(c1ccccc1Cl)N1N=C(c2cccs2)CC1c1cccc(O)c1,0,0.5598209,2204 -190226,CC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.20259756,16160 -190262,CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1,0,0.056729116,24006 -190275,CC1CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC(C)O1,0,0.13982788,20653 -190280,Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1,0,0.36940947,6813 -190298,CC(=O)Nc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.30135125,9819 -190300,COC(=O)C1CN(C(=O)c2ccc(OC(F)F)cc2)c2ccccc2O1,0,0.26521763,11873 -190303,CCOc1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc(OCC)c1OCC,0,0.2908889,10381 -190325,COc1ccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.5737737,2015 -190327,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O,0,0.17575958,18145 -190334,CC(C)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.25515634,12519 -190335,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.4136438,5347 -190343,CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.2221761,14773 -190348,CCOc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1,0,0.5250079,2748 -190349,Cc1cc2oc(=O)cc(CN(C)Cc3cccc(F)c3)c2cc1Cl,0,0.36855623,6845 -190391,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCCC2)c1,0,0.16151877,19176 -190397,O=C(C(Cl)c1ccccc1)N1CCOCC1,0,0.18458903,17502 -190405,COc1ccc(CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.19987157,16358 -190420,COc1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc(OC)c1OC,0,0.27119648,11506 -190431,Cc1c(Cl)ccc2sc(NC(=O)C3CC3)nc12,0,0.4451535,4458 -190473,COC(CN(C)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.31719247,8970 -190493,CCOc1ccccc1NC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21,0,0.16949435,18569 -190496,CCN(CC)CCCNc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cn1,1,0.27737555,11153 -190517,COc1ccnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C,0,0.2506131,12838 -190525,CC(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.15243791,19820 -190534,CC(C)(C)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.2945963,10198 -190543,CN(Cc1ccccc1F)c1ncnc2sccc12,0,0.31572604,9038 -190547,CCc1sc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C,0,0.23988567,13566 -190553,CC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.50625813,3071 -190566,COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16522408,18877 -190575,CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.29332647,10272 -190592,CCOC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.48262715,3579 -190595,COc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.45259717,4267 -190596,COCCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.20038444,16321 -190606,CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)NC1(C#N)CCCC1,0,0.21568868,15213 -190609,Cc1ccc(S(=O)(=O)NCC(=O)NCC2CCCCC2)cc1C,0,0.1307995,21233 -190612,O=C(CCCCl)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.44176608,4539 -190629,CCCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.18777978,17263 -190642,COc1ccc(C(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1,0,0.14016883,20636 -190651,COC(=O)c1ccccc1CC1SC(N)=NC1=O,0,0.1759117,18137 -190659,NNc1nc2cc3c(cc2s1)OCCO3,0,0.62704694,1395 -190662,COc1ccccc1CNC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.25751063,12384 -190676,CC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.24310462,13340 -190699,CN(C)S(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.1947172,16744 -190727,CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.16966793,18558 -190729,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.20194653,16207 -190732,Cc1ccc(C(=O)c2nccn2C)cc1C,0,0.32428795,8635 -190738,CCOc1ccc2ccccc2c1C(=O)NCC(c1ccc(N(C)C)cc1)N(C)C,0,0.6040885,1646 -190739,CCCCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.29974413,9909 -190747,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1cccc(Cl)c1,0,0.16768946,18707 -190758,Cn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21,0,0.4626426,4045 -190760,COc1ccc(Cl)cc1C(=O)NCC1(N(C)C)CCCCC1,0,0.22940719,14285 -190769,CCSc1nnc2ccc(-c3ccc(OC)c(OC)c3)nn12,0,0.25167012,12778 -190777,O=C(Nc1nc2c(Br)cccc2s1)C1CC1,0,0.33550552,8106 -190780,CN(CCO)c1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.47155377,3842 -190788,CN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O,0,0.2674444,11727 -190794,CS(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.3137864,9142 -190796,CCOc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.23712415,13769 -190798,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.33108494,8311 -190804,Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)n1,0,0.10277606,22783 -190808,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2554603,12502 -190810,NC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)cs1,0,0.2589295,12290 -190824,Oc1c(CN2CCCC(C(F)(F)F)C2)cc(Cl)c2ccccc12,0,0.37947717,6477 -190827,CC(NC(=O)CNC(=O)C1CCCCC1)c1cccc(Cl)c1,0,0.1527374,19797 -190830,CN(C)c1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.66604733,997 -190832,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OCC,0,0.21962231,14961 -190837,COc1ccc(N2CCN(C(CNC(=O)CC(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1,0,0.24930756,12924 -190846,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1C,0,0.32962573,8382 -190851,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc21,0,0.16032459,19250 -190909,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1,0,0.46830818,3925 -190925,CCOC(=O)N1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,0,0.29793,10007 -190927,Cc1c(S(=O)(=O)Nc2ccc(Br)cc2)c(=O)n(C)c(=O)n1C,0,0.1799448,17844 -190935,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1,0,0.20411079,16052 -190965,CCOC(CNC(=O)C(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1)OCC,0,0.31159934,9264 -190974,CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21,0,0.09052795,23255 -190990,CN(c1ccc(O)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.59822536,1711 -190992,COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1OC,0,0.12733942,21466 -191007,COc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.36666483,6903 -191030,Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1,0,0.5574935,2224 -191035,COc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.28881004,10506 -191048,Cc1cc(C)c(C#N)c(SCC(O)COc2ccc(Br)cc2)n1,0,0.5410399,2468 -191054,COc1ccccc1-n1cc(-c2ccccc2)c2c(=S)nc[nH]c21,0,0.6659837,998 -191069,Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccccc3)CC2)c1O,0,0.33315542,8224 -191072,CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.10431128,22701 -191092,O=C(NCCc1ccccc1F)c1cccc2cccnc12,0,0.36107025,7123 -191112,CCc1ccc(NC(=O)CN(CC(=O)Nc2ccc(CC)cc2)CC(C)O)cc1,0,0.23253936,14070 -191121,CCOCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.22766529,14399 -191130,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2108356,15566 -191133,CCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.19589403,16663 -191136,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.13816266,20756 -191160,COc1ccccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1,1,0.73958766,506 -191161,COc1cc(COc2ccc(-c3nnco3)cc2)ccc1OC(F)F,0,0.25627556,12453 -191174,CCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.14715502,20163 -191180,CS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1,0,0.42210078,5091 -191182,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(C(N)=O)Oc2ccccc21,0,0.27448338,11332 -191187,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.33688405,8044 -191193,CCN(CC)C(=O)C(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1,0,0.1866739,17353 -191198,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2c(F)cccc2Cl)cc1,0,0.1914724,16999 -191208,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1Cl,0,0.24838422,12992 -191216,COc1cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc(OC)c1OC,0,0.5312243,2648 -191224,Cc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2CC(=O)O)cc1,0,0.3207177,8796 -191231,O=C(NCCO)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.10101996,22857 -191254,CCc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.18784782,17258 -191256,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1,0,0.24367808,13308 -191266,Cc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1C,0,0.19530359,16699 -191274,CCC1Oc2ccc(C)cc2N(CC(=O)NCC2CCCO2)C1=O,0,0.13685516,20837 -191275,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.18755794,17281 -191294,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(Cl)cc1,0,0.10770789,22540 -191299,O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)c1ccco1,0,0.23286155,14039 -191300,CC1CCCCC1NC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,0,0.42400286,5027 -191302,O=C(CN1C(=O)COc2ccccc21)N1CCN(C2CCCCC2)CC1,0,0.09921889,22936 -191308,O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1,0,0.09660208,23045 -191310,Cc1cccc(NC(=O)c2ccc3nccnc3c2)c1C,0,0.29828048,9980 -191312,CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.11577521,22138 -191314,COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.080844976,23556 -191319,COCCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccncc1,0,0.1384141,20743 -191342,CCOc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.1316946,21167 -191360,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.11697616,22073 -191368,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,0,0.09201109,23195 -191373,COCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.05103385,24050 -191379,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.10966377,22440 -191381,COc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1csnn1,0,0.19501011,16714 -191392,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1,0,0.28030446,10979 -191394,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.0814334,23533 -191403,CC(=O)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.17789608,17997 -191404,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.11129048,22377 -191410,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.14094338,20585 -191430,CCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1,0,0.14623915,20226 -191451,CC(=O)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.10368429,22731 -191455,O=S(=O)(c1ccc(F)cc1)N1CCC(n2cnc3ccccc32)CC1,0,0.27778062,11128 -191458,O=C(OC(C(=O)NCc1ccccc1)c1ccccc1)c1ccco1,0,0.14945199,20009 -191463,CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C,0,0.19177555,16976 -191467,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.33077678,8326 -191471,CCCc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.26743376,11728 -191475,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.12942538,21330 -191477,C=CCN1C(=O)C2C(C(=O)NC3CCCC3)C3C=CC2(O3)C1C(=O)NC1CCCC1,0,0.3739359,6647 -191485,O=C(NCc1ccc(F)cc1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.16862242,18634 -191515,COc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.36170965,7102 -191518,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c(C)c1,0,0.33442283,8158 -191527,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.1373619,20806 -191581,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1,0,0.22727625,14428 -191583,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)cc1,0,0.14042823,20613 -191588,CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=O,0,0.3823555,6391 -191593,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1,0,0.12394429,21676 -191606,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccco2)cc1,0,0.19089238,17039 -191607,C/C(CC(=O)Nc1cccc(Br)c1)=N\NC(=O)c1ccc(O)cc1O,0,0.43730554,4645 -191608,O=C(O)/C=C/c1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1,0,0.3409981,7877 -191638,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCn1ccnc1,0,0.25878996,12297 -191643,CSc1nsc(SCC(=O)Nc2ccccc2)n1,0,0.20052975,16309 -191673,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl,0,0.43744272,4641 -191675,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1C,0,0.14623527,20227 -191678,CC(=O)n1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21,0,0.6062335,1612 -191680,Cc1cccc(OCC(=O)NCCNC(=O)c2ccco2)c1,0,0.1287951,21369 -191685,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccncc2)cc1,0,0.1437979,20397 -191692,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1,0,0.32478076,8610 -191723,CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1=O,0,0.18952766,17143 -191724,CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O,0,0.21209349,15469 -191735,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)N1C(=O)N1CCOCC1,0,0.14792417,20107 -191741,O=C(NC1CCCCC1)c1ccc2c(c1)OCCO2,0,0.25858244,12311 -191755,O=C(NCC1CCCO1)c1cccc2ccccc12,0,0.23146054,14150 -191804,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.19977519,16370 -191806,CCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1,0,0.0926143,23177 -191817,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2cc(C)on2)n1,0,0.15367636,19714 -191825,CCCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.12831423,21405 -191844,COCCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.13115683,21203 -191860,CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.36817363,6856 -191861,CC(=O)Nc1cccc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1,0,0.56368715,2151 -191882,CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.46670553,3954 -191900,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,0,0.48605052,3495 -191923,O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.14536257,20294 -191933,O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1,0,0.33629373,8071 -191944,CN1CC(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)C1,0,0.28529876,10692 -191974,COc1cc(NC(=O)c2cnc(NCc3ccccc3)nc2C)cc(OC)c1OC,0,0.6977836,768 -191998,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)cc1,0,0.30902064,9403 -192012,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.2300704,14248 -192027,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.23785032,13719 -192029,Cc1ccc(S(=O)(=O)N2CC(C)N(S(C)(=O)=O)C2)cc1,0,0.28149033,10921 -192037,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.18910462,17167 -192046,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccc(Cl)c1,0,0.4970465,3257 -192057,O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc2c(c1)OCO2,0,0.18678717,17344 -192059,Cc1cccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.37973103,6467 -192060,C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.35766193,7253 -192065,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(Sc2ncn[nH]2)c1,0,0.32425573,8638 -192073,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1F,0,0.22925414,14294 -192082,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O,0,0.8765374,96 -192095,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3[N+](=O)[O-])C1(O)CCC2C1=CC(=O)OC1,0,0.6631435,1026 -192121,O=C(N/N=C/c1cccnc1)c1cc(Br)ccc1O,0,0.5902052,1817 -192129,COC(=O)CCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.4051922,5609 -192140,Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)c(=Nc3cccc(C(N)=O)c3)oc12,0,0.53486645,2588 -192144,CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccccc3)no2)cc1,0,0.28194055,10893 -192147,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccccn1,0,0.12553151,21577 -192155,Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,0,0.5926522,1780 -192176,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.6103061,1569 -192187,C/C(=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1)c1ccc(Br)cc1,0,0.37425846,6635 -192204,Oc1ccc(/C=N/n2cncn2)cc1O,0,0.43119332,4816 -192208,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.79378086,289 -192221,CCN(CC)c1cc(C)c2cc(NC(=O)c3ccccc3F)ccc2n1,0,0.87055176,107 -192223,NC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.15407385,19683 -192234,COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.78903127,306 -192244,O=C(NCCNC(=O)c1cccc(O)c1)c1cccc(O)c1,0,0.28823364,10538 -192252,CC(C)c1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.5485729,2341 -192271,COc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.27531603,11278 -192296,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.10008657,22900 -192299,NC(=O)c1cccc(NC(=O)CCCCC(=O)Nc2cccc(C(N)=O)c2)c1,0,0.24096017,13509 -192310,O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21,0,0.4735829,3795 -192325,CCc1cc2c3c([nH]c2cc1S(=O)(=O)NCCCOC)CC(C)(C)CC3=O,0,0.23428644,13949 -192326,Cc1cccc(NC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c1C,0,0.17633602,18113 -192336,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1Cl,0,0.18128236,17750 -192348,COc1ccc(N2CCN(c3ccc(C(=O)O)cc3[N+](=O)[O-])CC2)cc1,0,0.21218307,15457 -192356,COc1cc2[nH]c(=S)nc(NCc3ccccc3)c2cc1OC,0,0.53510857,2582 -192358,CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1,0,0.37377077,6654 -192369,COc1cccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c1,0,0.23226109,14088 -192377,CCN(CC)C(=O)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1,0,0.17221305,18378 -192378,COc1cc(C(F)(F)F)ccc1C(=O)NCCc1ccco1,0,0.23938304,13604 -192380,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.20330688,16101 -192405,COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1cccc(C(=O)O)c1,0,0.35500464,7343 -192416,CC(=O)Nc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.57913655,1952 -192417,COC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.45320114,4247 -192441,O=C1NC(=O)C(=Cc2cccc(OCCOc3ccccc3)c2)C(=O)N1,0,0.46767062,3936 -192450,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1,0,0.48107016,3620 -192454,COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c(OC)c1,0,0.41906515,5177 -192467,N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2,0,0.5902107,1816 -192469,Cc1ccc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc1F,0,0.4129178,5383 -192473,O=C(N/N=C/c1cccnc1)c1ccc(O)cc1,0,0.46386865,4013 -192476,CCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22840142,14358 -192482,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,0,0.34397095,7766 -192483,CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1,0,0.19074813,17054 -192494,COc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1,0,0.40785095,5531 -192495,COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1,0,0.79530424,283 -192497,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O,0,0.438132,4621 -192500,C/C(=N/NC(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Br)cc1,0,0.29631782,10096 -192501,CCCCN(C)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.3162212,9013 -192511,CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.33421862,8174 -192522,COC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.08105607,23547 -192539,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1,0,0.6050717,1625 -192542,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O,0,0.744199,484 -192549,COc1cccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)c1,0,0.22634539,14479 -192551,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1F,0,0.10318564,22765 -192564,CCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(OC(F)F)cc2)C(C)C)cc1,0,0.12513822,21603 -192588,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-],0,0.28652126,10617 -192603,O=c1c2ccccc2n2c(=S)[nH]nc2n1-c1ccccc1,0,0.22914475,14303 -192616,COc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)ccc1OC(F)F,0,0.29111025,10369 -192629,NC(=O)NC(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl,0,0.18724445,17306 -192638,O=C1Nc2ccccc2C1C(C[N+](=O)[O-])c1ccccn1,0,0.36638367,6913 -192645,NC(=O)c1ccccc1NCC(=O)c1ccc(Cl)cc1,0,0.3042049,9648 -192646,CC(=O)Nc1ccc(OCCOc2ccc(NC(C)=O)cc2)cc1,0,0.2042943,16043 -192656,NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.34329337,7792 -192662,Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])s2)nc2ccccc21,0,0.9247552,32 -192710,COc1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.62261677,1437 -192718,O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.33054772,8343 -192721,NC(=S)N/N=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.69071144,820 -192724,O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2760085,11242 -192728,NS(=O)(=O)c1ccc(CNc2ccc3ccccc3n2)cc1,0,0.5473112,2367 -192738,O=C(Nc1ccc(F)cc1)Nn1cnnc1,0,0.23767932,13731 -192748,CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S,0,0.4849773,3524 -192766,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)CC1,0,0.1304842,21254 -192778,Cc1cnc(=O)[nH]c1SCc1cccc([N+](=O)[O-])c1,0,0.20252989,16166 -192788,CCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1,0,0.38126308,6416 -192810,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1,0,0.31120306,9282 -192813,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,0,0.37171465,6730 -192818,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(C(F)(F)F)c1,0,0.4834421,3555 -192820,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.50389254,3125 -192827,CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.7107096,681 -192840,O=C1CSC(=S)N1/N=C/c1cc(Br)c(O)c(Br)c1,0,0.44828334,4373 -192843,COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.19315615,16860 -192845,O=C(NCc1ccccc1Cl)c1cc(=O)[nH]c2ccccc12,0,0.27084416,11532 -192869,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cc(Cl)ccc1Cl,0,0.68784857,833 -192887,Clc1cnc(Nc2cccnc2)c(Cl)c1,0,0.2983659,9975 -192888,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccccc1OC,0,0.10837402,22506 -192902,CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(-c2ccccc2)cc1,0,0.29740474,10041 -192903,Cc1cc(C)nc(N/N=C/c2c(CO)cnc(C)c2O)n1,1,0.5766266,1972 -192909,Cc1[nH]c(=O)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N,0,0.48061258,3634 -192959,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1,0,0.25425917,12592 -192972,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2[nH]1,0,0.17932959,17900 -192982,CCCCn1c(N)c(N(CC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.16998169,18527 -192988,O=C(NCc1ccccc1F)c1cc(=O)[nH]c2ccccc12,0,0.243369,13325 -193014,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1,0,0.48437178,3535 -193021,CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.1803719,17810 -193028,COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(N)=O)nc3c2)cc1,0,0.19089092,17042 -193036,COc1cc2c(cc1OC)CN(c1ccc(C(N)=O)cc1[N+](=O)[O-])CC2,0,0.606265,1611 -193038,O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccc1F,0,0.6984355,754 -193040,CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC(N)=O)c(=O)n2Cc1ccccc1,0,0.16416377,18961 -193054,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.21915126,14991 -193069,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.24248725,13392 -193099,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)C(F)(F)F,0,0.18792507,17255 -193101,Cc1c(/C=N/NC(=O)c2cc(Br)ccc2O)c(=O)n(C)c(=O)n1C,0,0.23838353,13675 -193109,CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.20265388,16153 -193119,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.13652605,20868 -193120,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccccc3)nc2c1,0,0.42191923,5095 -193121,NS(=O)(=O)c1ccc(N/N=C/c2ccncc2)cc1,0,0.48042744,3637 -193143,CCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O,0,0.1665436,18785 -193145,CCCCN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11906536,21964 -193161,CCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.22425365,14637 -193162,Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1,0,0.17518397,18184 -193164,Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1,0,0.15197611,19845 -193175,Cc1[nH]c(=O)[nH]c(=O)c1Sc1ccccc1[N+](=O)[O-],0,0.42786163,4910 -193206,O=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1,0,0.8048773,250 -193221,CC(=O)c1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.1304771,21255 -193228,CN(CCO)c1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.55058485,2316 -193240,NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.6320804,1344 -193259,Cc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1-c1ccccc1,0,0.10512566,22667 -193264,CC(OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(N)=O,0,0.40732846,5553 -193284,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1,0,0.4875541,3454 -193295,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.24969906,12897 -193298,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC2,0,0.2611354,12135 -193314,Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.2895053,10459 -193315,OC1CCC(Nc2ncnc3sccc23)CC1,0,0.24117437,13488 -193319,COc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc(OC)c1,0,0.32408127,8648 -193349,CCC(=O)NNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.4269207,4941 -193351,COc1ccc(CCC(=O)NCC2CCCCC2)cc1OC,0,0.3070434,9496 -193353,O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F,0,0.13856345,20730 -193356,CCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.20945594,15665 -193362,CC(C)CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12,0,0.21336268,15367 -193371,CC(=O)NCCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.23912494,13623 -193379,Cn1ccsc1=NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.537141,2545 -193383,COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1S(N)(=O)=O,0,0.2861926,10642 -193385,O=C(NCC1CCCCC1)c1cccc(Br)c1,0,0.22489,14580 -193390,CCCCCNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O,0,0.1550923,19602 -193391,Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1,0,0.20709622,15838 -193402,Cc1ccc(-c2noc(Cn3nc(C(=O)O)c4ccccc4c3=O)n2)cc1,0,0.23824796,13683 -193421,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.14935333,20014 -193422,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,0,0.2113552,15531 -193438,COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.22445123,14624 -193449,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.17245318,18356 -193458,N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12,0,0.44209254,4526 -193470,Cc1cc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)no1,0,0.22930229,14291 -193480,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NC1CC1,0,0.13480444,20971 -193488,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c1,0,0.49769995,3244 -193492,Cc1c(C(N)=O)sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c12,0,0.23909125,13624 -193500,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.076710865,23678 -193549,O=C(NCc1ccccc1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.16322993,19026 -193560,O=C(CSc1nc(O)cc(=O)[nH]1)N1CCOCC1,0,0.08933503,23299 -193567,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.13250248,21108 -193580,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.20939629,15670 -193592,COCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.13467196,20980 -193593,Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1C,0,0.30380145,9671 -193600,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,0,0.17213838,18382 -193618,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.12848912,21391 -193627,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCCCC3)c([N+](=O)[O-])c2)c1,0,0.21192607,15486 -193630,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1,0,0.16431625,18946 -193638,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1,0,0.1674711,18724 -193648,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.1259451,21556 -193652,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.14186935,20524 -193653,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.09823464,22984 -193662,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.11123623,22381 -193666,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.14117248,20575 -193686,CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O,0,0.11060036,22405 -193719,CCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.18208632,17686 -193726,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,0,0.13064489,21243 -193727,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.1713422,18441 -193729,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.13557862,20926 -193743,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.078047775,23642 -193752,ClCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCCl)nn4)O3)O2)nn1,0,0.28242317,10867 -193758,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(CCO)CC(=O)N23)o1,0,0.12819336,21411 -193760,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.15971893,19295 -193772,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.35175243,7470 -193795,COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)C[C@@H]2Cc2ccccc2)cc1,0,0.25901097,12283 -193803,CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC(C)(C)[C@H](C1)[C@H]23,0,0.18254514,17647 -193804,O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1,0,0.2761738,11229 -193806,CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1Cc1ccccc1)[C@H]23,0,0.13730873,20813 -193807,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1cccc(Cl)c1,0,0.28557596,10676 -193822,CCCCCCc1ccc(N2C[C@H](C)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.19250399,16915 -193834,O=C(O)CCCCCCCCc1cn(CC2CCCCC2)nn1,0,0.17773838,18007 -193843,c1ccc(COCCCn2cc(-c3ccccc3)nn2)cc1,0,0.24226747,13402 -193868,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(F)c1)O3,0,0.11041311,22411 -193871,Cc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1,0,0.23089786,14189 -193878,CC1CCC(=O)N(CCOc2ccccc2)CC1,0,0.15331854,19743 -193886,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N(C)C,0,0.13092741,21216 -193910,CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2ccccc21,0,0.7890156,307 -193915,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3)n[nH]2)o1,0,0.7638449,403 -193925,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1O,1,0.85849035,130 -193933,C/C(CC(=O)NC(C)c1ccccc1)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28351364,10798 -193935,O=C(NC1CCCCC1)C1CC(=O)N(c2ccccc2)C1,0,0.104613006,22685 -193941,Cc1cccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1,0,0.08573359,23402 -193954,COc1ccc(-c2nc(CN3CCC(C(=O)NCC4CCCO4)CC3)c(C)o2)cc1OC,0,0.25234923,12736 -193956,COc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1OC,0,0.11091885,22391 -193972,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1,0,0.20062366,16304 -193973,CCOc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1,0,0.16725157,18740 -193987,COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2ccco2)cc1,0,0.4555621,4194 -194006,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1,0,0.18709303,17322 -194028,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.40359572,5655 -194031,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCC1,0,0.044561494,24079 -194033,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.30240837,9757 -194059,Cc1ccccc1OCC(=O)Nc1cnn(CCCC(=O)O)c1,0,0.12884158,21364 -194061,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.11162525,22354 -194063,CCCN(CCC)CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.04721093,24067 -194064,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.2942553,10219 -194077,CCN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.093955815,23138 -194098,Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.37038866,6773 -194111,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OCC,0,0.26968926,11592 -194118,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1,0,0.3192706,8872 -194135,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(OC)c3)c2N)cc1OCC,0,0.1351021,20952 -194146,CCc1cccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1,0,0.3120748,9236 -194148,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.10832388,22512 -194156,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1,0,0.06414931,23919 -194159,Cc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.20278321,16141 -194176,C[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.21228407,15444 -194190,COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.39259642,6017 -194195,CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OCC,0,0.5316273,2637 -194204,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1cccc(F)c1,0,0.16855125,18642 -194205,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.18279156,17629 -194210,C[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1,0,0.24328052,13332 -194214,CCc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1,0,0.18721692,17312 -194218,CCOCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10809829,22523 -194220,COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.42160058,5109 -194226,O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.3023459,9759 -194248,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1,0,0.098568715,22963 -194251,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.0944257,23120 -194262,CC(NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.11656902,22094 -194268,COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.33554298,8101 -194278,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.4435302,4492 -194279,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.17308776,18309 -194306,COC(CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O)OC,0,0.089381374,23297 -194329,CCCN(CCC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.13060811,21246 -194334,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18480858,17484 -194346,CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.12340901,21718 -194356,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)[nH]c2ccccc12,0,0.4523178,4285 -194379,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.15114823,19890 -194383,CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2481876,13001 -194400,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.069627136,23826 -194407,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)c1,0,0.14066814,20597 -194417,O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.34662193,7654 -194428,O=C(O)c1cc2cccc(S(=O)(=O)N3CCCCC3)c2cc1O,0,0.1457476,20272 -194468,COc1ccc(N2CCN(C(=O)CS(=O)Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)CC2)cc1,0,0.20580941,15936 -194470,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1,0,0.11801407,22025 -194487,Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c2ccccc2n1,0,0.92779744,29 -194506,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1,0,0.19399492,16801 -194508,O=C(NCC1CCCO1)C(=O)N/N=C/c1c(F)cccc1Cl,0,0.14247708,20480 -194526,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCC(C)CC2)o1,0,0.1617456,19152 -194534,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.15186931,19852 -194535,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc(C)cc2)o1,0,0.17259651,18341 -194551,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1,0,0.16833647,18654 -194563,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2)cc1,0,0.07206173,23787 -194569,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)c1,0,0.1181809,22016 -194571,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,0,0.40327442,5666 -194580,COc1ccc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.1570586,19458 -194610,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,0,0.53833455,2525 -194615,O=C(COc1ccc(F)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.16893116,18611 -194623,O=C(COc1ccccc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.19542995,16690 -194636,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(C(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.46161255,4064 -194644,COc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.4498076,4341 -194650,Cc1ccc2c(C)c(C(=O)N(Cc3ccc(N(C)C)cc3)C3CCS(=O)(=O)C3)oc2c1,0,0.47682205,3725 -194653,CCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.23873213,13652 -194657,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc2c(c1)OCO2,0,0.29097828,10377 -194661,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)cc1,0,0.06602324,23887 -194662,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCc3ccccc3)c(C)o2)c1,0,0.11641834,22100 -194664,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC(C)c2ccccc2)c(C)o1,0,0.16022675,19259 -194668,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.12800983,21422 -194685,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.11942742,21952 -194696,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O,0,0.58108276,1932 -194697,COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)cc1,0,0.18112735,17764 -194706,Cc1cccc2c1-c1sc(C(=O)NCCCN3CCCC(C)C3)cc1CO2,1,0.5254107,2740 -194707,O=C(NCCC1=CCCCC1)c1c(O)nc2ccccn2c1=O,0,0.28268254,10845 -194710,O=C(NCCCN1CCCC1=O)c1c(O)nc2ccccn2c1=O,0,0.18216076,17678 -194727,CCC1CCCCN1CCCNC(=O)c1c(O)nc2ccccn2c1=O,0,0.22875862,14333 -194737,N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.4713453,3849 -194740,CC1CC(C)CN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)C1,0,0.35550052,7329 -194748,CCC1CCCCN1CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,0,0.32709378,8498 -194750,COc1cc(/C=C2\C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1OC(=O)c1ccccc1,0,0.42570698,4970 -194766,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.3181437,8928 -194778,Cc1cccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.2844481,10739 -194780,CCOc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.2929551,10287 -194789,Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.2648846,11892 -194797,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccc(Cl)cc1,0,0.31745768,8957 -194802,COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.3412772,7867 -194811,COc1ccc(CCNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1OC,0,0.08185943,23518 -194834,COc1cccc(CNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.27884883,11064 -194835,Cc1ccc(NC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1C,0,0.34738562,7622 -194851,CSc1ccccc1NC(=O)c1noc(C)c1[N+](=O)[O-],0,0.4711679,3852 -194852,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCN(C)CC4)sc3c2c1,0,0.44243163,4517 -194860,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)N3CCOCC3)CC2)cc1,0,0.056778856,24005 -194868,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12818359,21414 -194876,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1,0,0.3078186,9452 -194884,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.093435474,23158 -194886,CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.102631204,22793 -194896,Cc1cccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.12515515,21601 -194914,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.07924135,23604 -194924,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc21,0,0.13390335,21018 -194931,CCc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.16450375,18921 -194937,CN(CC(=O)N(CCO)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.10778943,22536 -194946,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21,0,0.15656741,19499 -194958,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1,0,0.27510414,11292 -194967,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)ccc3C)ccc21,0,0.22919506,14299 -194979,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)CC2)c1,0,0.21227036,15446 -194995,CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.064893745,23905 -195006,CCCCN(CCCC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.09741851,23014 -195034,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.24651785,13111 -195035,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.07815045,23637 -195045,CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.34034732,7905 -195052,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1C,0,0.19066377,17061 -195060,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1,0,0.098375686,22973 -195080,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2)cc1,0,0.26335227,11998 -195101,COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.50854295,3026 -195108,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CC3)c(C)c2c1,0,0.33978367,7936 -195111,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.14464597,20346 -195117,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1,0,0.16984163,18540 -195134,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.13896175,20709 -195141,Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.41690636,5244 -195166,CCOCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.22868933,14338 -195181,CCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.24817087,13003 -195203,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1,0,0.28391564,10771 -195216,CCOc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.14951228,20002 -195224,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(C)c1,0,0.34483597,7733 -195225,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.31985852,8835 -195241,CCc1cccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.13007078,21292 -195242,CN(C)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.2751,11293 -195244,CCOC(=O)C1CCCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)C1,0,0.044224814,24080 -195250,CC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O,0,0.19447906,16759 -195290,CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1,0,0.22767396,14397 -195291,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1F,0,0.21530983,15246 -195296,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12165429,21818 -195297,CCc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1,0,0.16097377,19210 -195311,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.1466152,20202 -195316,COc1ccc(Cl)cc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.15768242,19419 -195344,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)C1,0,0.05840926,23993 -195362,O=C(Nc1cccnc1Cl)c1cc(-c2cccc(Cl)c2)on1,0,0.4633997,4024 -195363,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.24523424,13184 -195368,Cc1c(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c(=O)n(-c2ccccc2)n1C,0,0.21368195,15347 -195374,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccco2)on1,0,0.33213854,8275 -195395,CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.14797132,20102 -195409,CSc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.13896817,20708 -195418,COc1ccccc1N1CCN(C(=O)c2cc(C)on2)CC1,0,0.30505326,9603 -195426,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCC1,0,0.21164075,15506 -195438,Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.15791932,19399 -195460,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O,0,0.19099373,17034 -195469,Cc1cc(C(=O)N/N=C/c2cc(Br)c(Br)o2)n[nH]1,0,0.62873447,1377 -195491,C/C(=N\NC(=O)CNC(=O)c1ccccc1F)c1ccco1,0,0.1619684,19125 -195494,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1-c1ccccc1,0,0.5077142,3044 -195495,Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cn1,0,0.29949316,9927 -195508,COc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.3668816,6896 -195522,COc1ccccc1C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.4941249,3312 -195523,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11251656,22314 -195529,COc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.34568053,7689 -195563,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1,0,0.11347611,22265 -195564,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2n1,0,0.40920773,5501 -195570,COc1ccccc1-c1cc(C(=O)NC2CCCC2)no1,0,0.35443908,7361 -195571,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.18589666,17401 -195590,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1Cl,0,0.17012604,18518 -195605,CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1,0,0.30591762,9560 -195629,CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.23457195,13927 -195640,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCc2ccccc2C1,0,0.5213607,2809 -195642,COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)c1,0,0.57289445,2024 -195665,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1F,0,0.1904268,17073 -195668,Cc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1Cl,0,0.27109602,11512 -195673,COCCNC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21,0,0.06446467,23910 -195684,COc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,0,0.26469666,11905 -195691,Cc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1C,0,0.2714967,11481 -195692,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.15045777,19933 -195703,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.08177884,23522 -195706,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)c(OC)c1,0,0.4135278,5352 -195728,O=C(NCc1ccccc1)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.16477802,18901 -195731,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1,0,0.10937341,22450 -195732,O=C(NCc1ccccc1Cl)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.20008579,16342 -195741,COc1cccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.2958769,10122 -195744,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2C)cc(OC)c1,0,0.29834905,9977 -195775,CCNc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)oc2ccccc12,0,0.46102268,4078 -195788,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.32537997,8578 -195802,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.2998819,9896 -195838,O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F,0,0.4280878,4901 -195870,COc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)cc1,0,0.31832072,8918 -195875,CCNc1c(NC(=O)c2cccs2)c(=O)oc2ccccc12,0,0.35013536,7521 -195882,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.2902689,10417 -195884,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1925838,16902 -195902,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1,0,0.15362133,19717 -195905,CCC(C)c1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.07246532,23779 -195912,CCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1,0,0.2887417,10510 -195915,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)nc21,0,0.13876382,20723 -195928,CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1,0,0.4563328,4173 -195943,CCc1cccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.24527293,13178 -195974,COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCOCC4)cc3N(C)C2=O)cc1,0,0.67951834,901 -196016,Cc1ccccc1OCCNC(=O)c1ccco1,0,0.23950256,13593 -196024,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC1CCCCCC1,0,0.14136966,20560 -196030,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2c1=O,0,0.39418966,5961 -196032,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCC4)nn3c2C)cc1,0,0.26487303,11893 -196063,CC(=O)c1ccccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28922373,10479 -196073,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)cc(F)c2F)cc1NN1CCCCC1,0,0.36807418,6860 -196085,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C,0,0.12246456,21775 -196094,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1,0,0.3874804,6196 -196103,COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCCC1,0,0.41558483,5284 -196116,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1Cl,0,0.19031592,17080 -196134,COc1cccc(/C=C2/Oc3ccccc3N(CC(=O)NCC3CCCO3)C2=O)c1,0,0.43626717,4683 -196142,COc1ccc(-c2noc(CCC(=O)NC3CC3)n2)cc1,0,0.13649373,20870 -196143,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC,0,0.22380416,14662 -196148,O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(F)cc1,0,0.31565684,9043 -196185,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)cc1,0,0.3949708,5931 -196190,COc1ccccc1-n1c(C)nc2cc(C(=O)NCC3CCCO3)ccc21,0,0.4082918,5520 -196200,COc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,0,0.55051976,2318 -196209,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc(Cl)ccc2Cl)CC3)cc1,0,0.43627027,4682 -196219,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2F)c(C)n(C)c1C,0,0.41277125,5393 -196224,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(C)c2C)c(C)n(C)c1C,0,0.38816404,6170 -196235,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.19117022,17019 -196239,Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1,0,0.31822932,8925 -196242,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1,0,0.4055313,5596 -196270,COc1cccc(NC(=O)NC(=O)c2c(C)cc(Cl)nc2Cl)c1,0,0.4320981,4785 -196274,COc1ccc(-n2nc(C(=O)NCC3CCCO3)c3ccccc3c2=O)cc1,0,0.2494289,12913 -196283,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCN(Cc2ccccc2)CC1,0,0.0955955,23075 -196287,CC1CCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)CC1,0,0.24621587,13131 -196289,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)c(C)n(C)c1C,0,0.31189433,9249 -196332,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCCCC2)CC1,0,0.47577307,3751 -196333,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)CC1,0,0.16479997,18900 -196340,COc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.20129114,16250 -196353,Cc1cc2c(=O)n(CC(=O)NCC(=O)Nc3ccc(C(C)C)cc3)cnc2s1,0,0.31466576,9089 -196355,COc1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c(OC)cc1Cl,0,0.5915315,1798 -196382,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2C)no1,0,0.20481128,16001 -196388,CCCOc1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.14047076,20611 -196393,CCc1sc(C(=O)NCCCN2CCCC2=O)cc1Br,0,0.21687229,15131 -196412,CCC(C(=O)NC1CC1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.34347087,7786 -196419,CC1CCN(CCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1,0,0.31934288,8866 -196420,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.16815932,18669 -196424,COc1ccc(C(=O)CCC(=O)NCc2cc(OC)cc(OC)c2)cc1,0,0.26535463,11865 -196441,COc1cccc(C(=O)NC(=O)Nc2nc(C)cc(C(F)(F)F)n2)c1,0,0.3727699,6684 -196455,CC(C)C(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccccc1Cl,0,0.12683697,21507 -196457,O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.17350914,18280 -196462,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN(C)Cc3ccccc3)CC2)cc1,0,0.20344166,16092 -196473,CCc1ccc(C2=NN(CCC(=O)NC3CCCCCC3)C(=O)CC2)cc1,0,0.19460355,16750 -196474,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)o1,0,0.24415283,13269 -196488,O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.14396945,20388 -196497,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCN(C)CC5)CC4)nnc(C)c3c2C)cc1,0,0.3418957,7844 -196518,Cc1c(C(=O)Nc2ccccc2F)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.18227094,17667 -196529,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C,0,0.19546777,16688 -196530,CCOCCn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.33623827,8072 -196539,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.20284362,16136 -196569,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC4CCCCC4)nc(C)c3c2C)cc1,0,0.3865793,6238 -196571,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4F)nc(C)c3c2C)cc1,0,0.21638058,15162 -196602,O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)NCC1CCCO1,0,0.39463508,5945 -196603,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,0,0.14235614,20490 -196607,CCN(CC)CCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.20388813,16070 -196610,NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.108903974,22478 -196623,COc1ccc(C2=NN(CCC(=O)NCC3CCCO3)C(=O)CC2)cc1,0,0.19599354,16656 -196640,CCOc1ccc(NC(=O)C(CC)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.42864576,4883 -196649,CCC(C(=O)NCCc1ccccc1OC)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.30044806,9867 -196651,COc1ccccc1CNC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.28176382,10899 -196656,Cc1nn(C(C)C(=O)NCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.31100896,9293 -196661,COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1,0,0.50818086,3033 -196662,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.12939133,21332 -196690,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.16849767,18646 -196696,CCC1CCCCN1C(=O)NC(=O)c1ccccc1,0,0.25598395,12472 -196723,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(CC)CC2)C1=O,0,0.095156565,23103 -196735,CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07418449,23742 -196743,COc1cccc(CNC(=O)CNC(=O)c2cccs2)c1,0,0.1360849,20896 -196756,Cc1nn(CC(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.36462215,6998 -196762,CC(C(=O)NCc1ccco1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17845474,17962 -196800,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.1324912,21110 -196802,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C(C)C)ccc3n2)cc1,0,0.49204174,3367 -196805,CCOc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.22136012,14835 -196813,Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1,0,0.28694475,10596 -196822,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)C1,0,0.16044296,19240 -196829,CCCCN(CCCC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07689428,23673 -196843,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.26071587,12165 -196845,Cc1cc(C)n2nc(SCC(=O)NC3CCCC(C)C3C)nc2n1,0,0.13033667,21264 -196863,COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.3101308,9339 -196890,O=C(NCCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,0,0.19931625,16407 -196892,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.25252363,12727 -196896,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1F,0,0.23741493,13747 -196918,O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.14768712,20120 -196923,CN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Br)cc1,0,0.22876252,14332 -196924,Cc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.19029972,17086 -196934,COc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC,0,0.10586171,22630 -196940,CC(C)Oc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.27267927,11426 -196950,CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2cccs2)cc1,0,0.13458912,20983 -196979,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N(CCO)Cc1ccccc1,0,0.19958879,16389 -196990,CCN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1,0,0.15139851,19880 -196992,CN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(Cl)c1,0,0.4819344,3598 -197003,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c(OC)c1,0,0.10417423,22707 -197007,Cc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1,0,0.2359123,13851 -197024,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1,0,0.15864265,19363 -197025,Cc1ccc(-c2nc(CN3CCN(C(=O)C4CCCO4)CC3)cs2)cc1,0,0.14155006,20548 -197033,O=C(NCCc1ccc(Cl)cc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.27820763,11103 -197045,COc1cccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.17747933,18022 -197056,O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.3884401,6160 -197063,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1,0,0.18475443,17487 -197077,COc1ccccc1NC(=O)c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl,0,0.18566455,17417 -197083,CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(F)cc3)c2)CC1,0,0.22455938,14610 -197096,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccc(Cl)cc1,0,0.30571505,9571 -197098,CC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.20207022,16196 -197101,COc1ccc(CCNC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1OC,0,0.20170592,16225 -197150,COc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1,0,0.3620277,7090 -197152,COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(C)cc2)cc1,0,0.10357995,22738 -197156,COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.18621258,17384 -197177,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1C,0,0.24264263,13380 -197192,O=C(NCCCc1nc2ccccc2[nH]1)c1ccco1,0,0.3272388,8491 -197207,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc([N+](=O)[O-])c1)c1ccco1,0,0.13852315,20734 -197224,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,0,0.1827478,17632 -197227,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Cl,0,0.12747134,21456 -197313,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,0,0.6040958,1645 -197315,Cc1cc(NC(=O)c2ccc(C)o2)no1,0,0.2712209,11503 -197320,CCN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1,0,0.22027251,14911 -197323,COc1cc(NC(=O)C(C)Oc2ccccc2)ccc1NC(=O)COc1ccccc1,0,0.21389213,15336 -197357,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1C,0,0.367636,6873 -197375,Cc1cc(Cl)ccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.12384269,21688 -197413,CCCCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.1097384,22437 -197416,COc1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1,0,0.20888339,15715 -197424,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.20584805,15930 -197432,CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1,0,0.23880826,13645 -197436,O=C(NCCNC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.20594822,15921 -197449,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.31195736,9245 -197470,CN(C)N=O,0,0.41589162,5273 -197484,C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.37498274,6619 -197497,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.2573846,12392 -197500,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.31632614,9010 -197509,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.32784376,8464 -197511,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.1996222,16384 -197520,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.3198982,8833 -197525,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.056112897,24015 -197537,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c(C)o1,0,0.32647485,8530 -197546,Cc1ccsc1C(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.23413502,13960 -197572,O=C(NC1CCCN(C2Cc3ccccc3C2)C1)c1ccc(F)cc1Cl,0,0.27285165,11420 -197578,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C)c4C)C3)cc2)c1,0,0.3971563,5852 -197582,CC(Cc1cccnc1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.2527492,12707 -197598,O=C(NCc1ccccn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.12406902,21665 -197609,COCCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.22961466,14278 -197619,O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1)C1CC1,0,0.15445657,19654 -197649,COc1ccc(NC2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1,0,0.20378086,16076 -197652,CCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.17108923,18457 -197666,CC1(C)CC(NS(=O)(=O)c2cccc3ccccc23)CC(C)(C)N1,0,0.21564998,15216 -197670,CCc1nnc(NC(=O)c2cc(C)oc2C)s1,0,0.39091265,6070 -197682,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)cc1,0,0.29541853,10153 -197701,Cc1noc(C)c1C(=O)Nc1nccs1,0,0.27838004,11089 -197706,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CC1,0,0.18403529,17535 -197721,O=C(Nc1ccc2c(c1)CN(Cc1ccccc1O)CC2)C1CCCO1,0,0.2502377,12864 -197736,CN(Cc1nccs1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.43847623,4608 -197777,COc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1,0,0.39924437,5782 -197780,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc(C)on2)CC1,0,0.20308155,16118 -197790,COc1ccc(CCN2CC(C(=O)N3CCN(C(C)=O)CC3)CCC2=O)cc1,0,0.087309904,23365 -197794,COc1ccccc1CN1CC(C(=O)NCc2ccc(N3CCCC3=O)cc2)CCC1=O,0,0.18076973,17790 -197826,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C)cc2)CC1)c1ccccc1,0,0.21286109,15401 -197843,Cc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)cn1,0,0.23110847,14174 -197855,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)CC1,0,0.17717488,18052 -197860,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2Cl)CC1,0,0.5536833,2274 -197862,CC1CCCC(C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12,0,0.17495343,18196 -197870,COc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.50629944,3070 -197871,CC1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1,0,0.088211134,23335 -197881,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.19542341,16691 -197891,O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCN1CCOCC1,0,0.16224329,19106 -197893,CC1CCN(CCCNC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)CC1,0,0.16189305,19134 -197910,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1,0,0.13553862,20929 -197919,COc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.24999249,12877 -197927,O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12,0,0.28102297,10942 -197934,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.21698976,15125 -197961,CCc1cc2c(cc3c(=O)n(CC(=O)NCCCN4CCCCCC4)nc(CC)n32)s1,0,0.108346745,22508 -197981,Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCC3C)c2c1,0,0.4193452,5174 -197993,Cc1cccc(Nc2ncnc3onc(-c4ccc(F)cc4)c23)c1C,0,0.3813021,6414 -198000,COc1ccc(CCN2CC(C(=O)NCCc3cccc(F)c3)CCC2=O)cc1,0,0.07458095,23731 -198005,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.1361008,20894 -198010,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.20395564,16062 -198014,COc1cccc(-n2cc(CNC(=O)C3CCC(=O)N(C4CC4)C3)cn2)c1,0,0.1347305,20975 -198032,CSc1ccccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.24781907,13030 -198034,CC(=O)NCC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.10845336,22504 -198036,CSc1ccccc1OCc1cc(C(=O)N2CCN(c3ccccc3)CC2C)no1,0,0.31951234,8856 -198042,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)Cc2c(C)noc2C)cc1,0,0.31022033,9333 -198080,COC(=O)c1ccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc1,0,0.2116103,15510 -198092,Cc1ccc(NC2CCCN(C(=O)c3ccccc3N3CCOCC3)C2)cc1C,0,0.3604559,7146 -198119,O=C(Nc1cccc(-c2ccc(F)cc2)c1)C1CCCN(Cc2cccnc2)C1,0,0.2290407,14313 -198127,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c(F)c1,0,0.10294003,22773 -198130,O=C(NCc1cc(F)cc(C(F)(F)F)c1)C1CCC(=O)N(C2CCCC2)C1,0,0.08273533,23484 -198140,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCC1CCOCC1,0,0.04017161,24100 -198197,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1,0,0.261236,12131 -198212,CC(CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1)c1ccccc1,0,0.21362196,15352 -198225,CN(C(=O)CCCN1CCCC1=O)C1CCCN(Cc2ccccc2F)C1,0,0.14751667,20139 -198232,CCn1cc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)cn1,0,0.16250479,19087 -198247,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)noc2C)cc1,0,0.22452924,14613 -198255,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccs1,0,0.36499223,6972 -198259,CCC(NC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1)c1ccncc1,0,0.46849504,3915 -198277,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.21077688,15572 -198289,O=C1CCC(C(=O)N2CCN(c3cnccn3)CC2)CN1CCc1ccc(Cl)cc1,0,0.11419156,22227 -198295,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)o1,0,0.2178274,15071 -198303,COCCC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.1046063,22686 -198316,CC1(C)CC(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC(C)(C)C1,0,0.089662164,23287 -198320,CC(C)N1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.044785064,24077 -198326,CN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1,0,0.12872334,21378 -198327,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCCO3)C2)cc1,0,0.104646266,22681 -198342,COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1O,0,0.37087128,6760 -198346,O=C(CCN1CCCCO1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.08270396,23486 -198350,Cc1cccc(NC(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)c1C,0,0.22333625,14693 -198351,COc1ccccc1OCC(=O)NCC1CCCN(C(=O)c2ccccc2C(C)=O)C1,0,0.19718073,16566 -198360,COc1ccc(CCN2CC(C(=O)NCc3cc(C)on3)CCC2=O)cc1,0,0.11503081,22186 -198382,CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c(C)n1,0,0.24201205,13413 -198387,COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C)no3)no2)c(Cl)c1,0,0.41383913,5341 -198406,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.043094072,24086 -198417,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cn1,0,0.23890059,13635 -198423,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCOCC1,0,0.097120434,23032 -198446,COc1cccc(-c2nc3ccc(C(=O)N4CCCC(O)C4)cc3o2)c1,0,0.45199227,4289 -198470,Cc1ccoc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2)C1,0,0.3655925,6950 -198475,Cc1n[nH]c(C)c1CN(C)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.07919123,23607 -198479,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)cn1C,0,0.14251603,20478 -198494,Cc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1,0,0.10210729,22812 -198510,CCCCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1,0,0.12836336,21401 -198511,CCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(OC)c3)nc2s1,0,0.0971901,23027 -198512,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1,0,0.47293195,3814 -198517,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.30895486,9406 -198518,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c(C)c1,0,0.366699,6902 -198522,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccc(F)cc1,0,0.10170598,22822 -198526,COCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1,0,0.30253857,9748 -198538,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C,0,0.3994048,5775 -198539,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)c2)on1,1,0.41672254,5248 -198550,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12,0,0.4501995,4329 -198551,Cc1cccc(CNS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.27722,11169 -198567,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1Cl,0,0.3632882,7045 -198568,Cc1cc(C)cc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1,0,0.10617626,22617 -198575,Cc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCOCC3)nn2)c1C,0,0.18326287,17589 -198586,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1C(=O)N1CCCCC1,0,0.4251131,4987 -198590,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1,0,0.22986725,14260 -198601,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2C)c1,0,0.33379513,8193 -198605,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccco1,0,0.3889827,6141 -198609,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.35745913,7256 -198610,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1OCC,0,0.3272345,8492 -198613,Cc1ccc(C)c(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.28663558,10611 -198621,COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1,0,0.39785522,5832 -198623,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1OC,0,0.19488755,16724 -198637,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2)c1C(=O)N1CCCCC1,0,0.21914563,14993 -198651,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N(C)Cc2ccccc2)c(C)n1C,0,0.22392976,14654 -198668,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC1CCN(C(=O)OCC)CC1,0,0.14453986,20350 -198671,COCCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.14814214,20087 -198672,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C(C)=O)cc1,0,0.39708206,5856 -198691,Cc1cc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)ccc1F,0,0.21351887,15358 -198695,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.54585516,2382 -198721,NS(=O)(=O)c1ccc2nc(NC(=O)C3=COCCO3)sc2c1,0,0.50929576,3009 -198733,CCOc1ccc(N(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.28425956,10750 -198735,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1OC,0,0.36293757,7064 -198738,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1)C2,0,0.21631408,15168 -198743,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1Cl)C2,0,0.23007287,14246 -198753,Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2)c1C,0,0.31395042,9135 -198761,COc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)cc1,0,0.094847515,23112 -198783,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccccc2Cl)c1C(=O)N1CCCC1,0,0.33047202,8346 -198788,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCCC1,0,0.2291471,14302 -198796,O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1,0,0.4811996,3618 -198802,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.17622626,18118 -198807,CCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.26590008,11832 -198819,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)on1,0,0.32291457,8693 -198823,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN(C)Cc1ccccc1,0,0.42229563,5084 -198833,COc1cccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1OC,0,0.2778761,11123 -198841,COc1cccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)c1,0,0.09347674,23154 -198846,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)Nc1cc(F)ccc1F,0,0.2316346,14136 -198862,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.30827186,9434 -198863,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1C,0,0.39573014,5909 -198867,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.23332493,14004 -198871,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1C(=O)N1CCCC1,0,0.36369562,7034 -198875,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(OC(C)C)cc2)c1C(=O)N1CCCC1,0,0.34328824,7793 -198877,COc1ccc(-n2ccnc(SCC(=O)NC3CCCCC3)c2=O)cc1,0,0.15299068,19778 -198890,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2C)c1,0,0.25643712,12439 -198902,O=S(=O)(c1ccc2nc(Nc3ccccc3)ccc2c1)N1CCCCC1,1,0.46132946,4073 -198926,COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1Cl,0,0.2414661,13464 -198928,CC(CNC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)c1ccccc1,0,0.15055034,19929 -198932,O=C(CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12)NC1CCCCC1,0,0.18793598,17254 -198933,COc1cc(OC)c(NS(=O)(=O)c2cn(C)cn2)cc1Cl,0,0.38822412,6167 -198941,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.29661945,10081 -198958,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C,0,0.3525741,7432 -198995,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12,0,0.21407649,15324 -199016,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCN(Cc2ccccc2Cl)C1,0,0.3847308,6299 -199019,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.3191244,8876 -199030,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccco4)CC3)cc2NC1=O,0,0.086155705,23393 -199037,COc1ccc(OC)c(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.25462094,12556 -199042,COc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)c(OC)c1,0,0.12492667,21617 -199043,CCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.17844717,17963 -199045,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccccc1C,0,0.17889667,17926 -199047,Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)n1,0,0.24969591,12898 -199048,COc1cccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c1OC,0,0.22515039,14566 -199051,CCCSCCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.11088824,22392 -199083,CC(=O)c1ccc(S(=O)(=O)NCc2nnnn2-c2ccccc2)cc1,0,0.26277685,12032 -199086,Cc1nn(S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.33256006,8255 -199121,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)c2ccccc2o1,0,0.22154364,14825 -199147,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.2826646,10846 -199153,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.10327245,22756 -199156,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1,0,0.21965167,14957 -199164,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.2745264,11328 -199172,Cc1ccccc1CNC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1,0,0.15482673,19627 -199180,N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.19276601,16887 -199181,CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)CC2)cc1,0,0.16228881,19103 -199186,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.0961314,23057 -199188,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.15456572,19646 -199189,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc(OC)c1OC,0,0.25917163,12269 -199193,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1F,0,0.1385872,20728 -199206,Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CC(C)Oc2ccccc21,0,0.5629229,2157 -199228,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.25863662,12306 -199239,CCOc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.38454705,6305 -199247,Cc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CCCC3=O,0,0.22671072,14462 -199253,Cc1cc(-c2nnc(CCC(=O)NC(C)(C)C34CC5CC(CC(C5)C3)C4)o2)no1,0,0.13279223,21088 -199255,Cc1ccc(NC2CCCN(C(=O)c3ccccn3)C2)cc1C,0,0.20286934,16131 -199316,O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,0,0.7274842,576 -199323,Cc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)n1,0,0.2136325,15350 -199343,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.23160177,14139 -199347,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ocnc2C)cc1C,0,0.5641893,2145 -199349,COc1ccc(C(=O)NCc2cnn(C)c2)cc1OC1CCN(C(C)C)CC1,0,0.11618996,22107 -199370,CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C1CCOCC1,0,0.09912324,22939 -199392,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)s1,0,0.1445311,20351 -199405,Cc1ccc(OCc2cc(C(=O)N(C)CCn3ccnc3C)no2)cc1C,0,0.26473477,11903 -199430,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)cc1,0,0.2502747,12861 -199433,COC(=O)c1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,0,0.15439175,19662 -199455,O=C(NCCc1ccccc1F)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.11055142,22407 -199457,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccn[nH]2)CC1,0,0.25262538,12716 -199463,CCCOC1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1,0,0.074358135,23736 -199473,COC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)CC1,0,0.19342957,16843 -199481,Cn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cn1,0,0.2039891,16060 -199506,COc1cccc(CCNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1,0,0.22703055,14443 -199513,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)n[nH]1,0,0.40978527,5483 -199554,CCOc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.19134304,17010 -199578,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(Cl)c3C)sc2n1,0,0.24156679,13450 -199580,COc1ccccc1CNC(=O)C(C)n1nc(C)n2c(cc3occc32)c1=O,0,0.10640173,22607 -199593,CN(C(=O)CSc1nncn1C)C1CCCN(Cc2ccccc2F)C1,0,0.10689807,22586 -199598,CCCN1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2C)CC1,0,0.13883883,20718 -199625,Cc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1Cl,0,0.11202132,22336 -199631,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCCC1=O,0,0.15953042,19306 -199643,COc1ccc(OCc2cc(C(=O)NCCc3ccccc3)no2)c(Cl)c1,1,0.48104793,3621 -199649,Cn1cnnc1SCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.12387885,21685 -199660,O=C(c1cccc(-c2ccccc2F)c1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,0,0.1456068,20278 -199677,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(Br)c(C)c1,0,0.2998514,9900 -199679,CC1CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O,0,0.16943,18574 -199684,CC1CC(=O)N(CC(=O)Nc2ccccc2F)c2ccccc2S1(=O)=O,0,0.14476006,20337 -199696,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCCCCC1,0,0.13659985,20861 -199697,CCc1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n(C)n1,0,0.22430503,14636 -199715,CSc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.085246064,23417 -199721,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)s1,0,0.40253574,5682 -199766,COc1ccccc1CN1CC(C(=O)NCCn2nc(C)cc2C)CCC1=O,0,0.14234884,20491 -199800,Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.32041633,8813 -199812,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.2995035,9926 -199813,Cc1cc(OCc2cc(C(=O)NCC3(C)COC3)no2)cc(C)c1Cl,0,0.38006198,6454 -199816,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCCC1,0,0.10892533,22476 -199821,CN(CCC1CCCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.15750179,19432 -199829,CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)CC1,0,0.48266235,3577 -199836,Cc1cccc2c1cnn2C(=O)CCC(=O)N1CCC(C)CC1,0,0.14819236,20084 -199873,COc1ccccc1CNC(=O)CCCn1nc(C)n2ccnc2c1=O,0,0.14476836,20336 -199885,COc1ccc(CCN2CC(C(=O)N(C)CCc3cn[nH]c3)CCC2=O)cc1,0,0.10930928,22453 -199922,CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.28891456,10500 -199931,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCCC2)c2ccccc21,0,0.28124714,10933 -199940,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.31970307,8845 -199945,CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.3202414,8820 -199946,O=C(O)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.07068311,23816 -199947,COc1ccccc1NC1CCCCC1NS(=O)(=O)c1ccc(C)cc1,0,0.3354783,8108 -199952,COc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.32539278,8576 -199970,Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccccc1,0,0.22531156,14554 -199972,CCc1nn(CCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n12,0,0.11657514,22093 -199977,COc1ccccc1N1CCN(C2CCCN(C(=O)c3snnc3C)C2)CC1,0,0.1656901,18838 -199994,Cc1c(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)[nH]c2ccc(Cl)cc12,0,0.2208215,14877 -199998,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C(C)c3ccon3)no2)cc1,0,0.32665932,8519 -200001,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CN2CCCC2=O)c1,0,0.16342077,19007 -200008,CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCC[C@H]3CO)c2)CC1,0,0.26344565,11992 -200024,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1Cl,0,0.3951268,5926 -200033,COc1ccc(Cl)cc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1,0,0.28615192,10644 -200048,CC(C)Cc1ccc(CN2CCCC(NC(=O)Cn3cnnn3)C2)cc1,0,0.26984602,11583 -200051,CCN(CCn1cccn1)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.35706997,7265 -200065,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)c1OC,0,0.1476843,20121 -200070,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.21666759,15149 -200074,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(F)cc3)nc2n1,0,0.19570242,16679 -200080,Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1,0,0.45332736,4242 -200090,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.20340465,16097 -200097,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)c(F)c1,0,0.09889624,22948 -200101,O=C(Nc1ccnn1C1CCN(Cc2ccccc2OC(F)F)CC1)c1cccc(F)c1,0,0.2742406,11352 -200140,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.2236392,14673 -200149,COc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c(OC)c1,0,0.19991004,16352 -200159,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)N1CCN(c2ccccn2)CC1,0,0.16372514,18987 -200160,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)sc2n1,0,0.19182412,16974 -200177,O=C(CCC1CCCN(C(=O)c2cccnc2)C1)NCc1ccccc1F,0,0.13823836,20752 -200179,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCC2)cc(OC)c1,0,0.12630196,21538 -200191,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CC)CC2)s1,0,0.48395544,3545 -200195,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14878711,20044 -200216,CCc1nn(CC(=O)NCCCN2CCN(CC)CC2)c(=O)c2cc3occc3n12,0,0.067147955,23872 -200219,Cc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3occc3n12,0,0.07958706,23593 -200254,Cc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2c1sc1ccccc12,0,0.079839565,23586 -200261,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.18186451,17703 -200266,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c(OC)c1,0,0.46468568,3999 -200269,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1,0,0.4038261,5646 -200307,O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1F,0,0.13868181,20725 -200319,CC1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.14328179,20433 -200335,COc1cccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CCS(=O)(=O)C2)c1,0,0.16235691,19098 -200346,CCCCN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccc(C)cc1,0,0.26865363,11650 -200361,Cc1cccc(C)c1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.14682208,20189 -200407,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.33538178,8113 -200417,O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.47654867,3734 -200419,CC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1,0,0.1547382,19631 -200423,CCC(C(=O)NCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.24760383,13044 -200426,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)cc1OC,0,0.4279805,4906 -200433,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1C,0,0.21694022,15127 -200448,CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3C2c2ccccn2)no1,0,0.26273447,12034 -200450,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)n(C)n2)c1,0,0.44176814,4538 -200470,CC(C)C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.24609897,13138 -200472,COc1cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc(OC)c1OC,0,0.4282467,4896 -200481,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2C)c1,0,0.21052073,15586 -200482,CC(CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1ccccc1,0,0.12231421,21786 -200489,COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3ccc(OC)c(OC)c3)CC2)c1,0,0.38364407,6330 -200501,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccc(C)cc43)CC2C)c1,0,0.1850103,17468 -200511,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.32539788,8575 -200516,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.40100095,5726 -200541,CCOc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.34606817,7678 -200555,COc1cc(Cl)c(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(OC)c1,0,0.3876844,6187 -200571,NC(=O)C1CCN(C(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.105190694,22662 -200573,COc1ccc(CCNS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.21255252,15429 -200578,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ccc(C)cn3)cc21,0,0.33121362,8305 -200579,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21,0,0.2717841,11469 -200583,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.3127353,9195 -200604,Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1,0,0.38740987,6198 -200611,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccccc2)CC1,0,0.16891064,18613 -200621,COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1,0,0.26711234,11751 -200627,CC(C)C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.26145777,12118 -200638,Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1,0,0.66674274,992 -200639,CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1,1,0.64722776,1183 -200651,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.15689224,19471 -200655,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.22030713,14908 -200675,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.30225825,9765 -200677,COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1,0,0.45449772,4215 -200681,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.09917744,22937 -200687,COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,0,0.61393666,1520 -200700,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1Cl,0,0.39710155,5855 -200702,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(C)c(C)c2)c1N,0,0.41243023,5399 -200703,Cc1cccc(-n2ncc(C(=O)NC3CCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.25839132,12325 -200721,CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl,1,0.49342293,3328 -200724,Cc1ccc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)CC3CCCO3)c(C)c2c1,0,0.47774556,3706 -200738,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.18444152,17510 -200759,COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3cccc(C)c3nc21,0,0.8531735,144 -200764,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)c1,0,0.25066477,12831 -200785,CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.2062821,15890 -200786,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.19739518,16549 -200790,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)Cc1ccccc1)OCC(=O)N2,0,0.1914719,17000 -200810,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.06334323,23930 -200814,Cc1ccccc1CCNC(=O)C1CCCN(c2cnccn2)C1,0,0.18411073,17530 -200824,O=C1CCCCN1CC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.0814774,23532 -200835,O=C(CCC(=O)N1CCSc2ccccc21)Nc1cccc(F)c1,0,0.07344775,23756 -200839,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1,0,0.16329284,19018 -200840,NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.20128092,16252 -200858,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1,0,0.37191734,6718 -200864,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.072625145,23776 -200867,CC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.322578,8709 -200874,Cc1cc(F)ccc1S(=O)(=O)NCC(c1cccnc1)N1CCc2ccccc21,0,0.30052435,9865 -200888,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,0,0.44993675,4337 -200889,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCCN2C,0,0.31581005,9033 -200905,COc1cc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.3442502,7757 -200908,COc1ccc(C(CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCC2)cc1,0,0.39635313,5887 -200932,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3cn(C)nc3C)C2)cc1,0,0.28420767,10756 -200933,O=C(CCC(=O)N1CCCC(Nc2ccccc2)C1)c1ccc(F)cc1,0,0.17423959,18243 -200952,COc1ccccc1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.18133415,17745 -200963,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CS(=O)c2ccc(F)cc2)o1,0,0.24058335,13528 -200971,CN1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)CC1,0,0.2591857,12266 -200980,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)o2)cc1,0,0.31344643,9157 -200998,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,0,0.11633193,22103 -200999,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)cc1,0,0.26393294,11962 -201012,COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1OC,0,0.19283548,16882 -201014,Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.21612018,15180 -201015,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c(OC)c1,0,0.47929448,3670 -201022,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)on2)cc1OC,0,0.22242706,14759 -201029,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccc(C)cc5)C4)nc32)cc1,0,0.18339759,17579 -201032,COc1ccc(C(CNC(=O)c2oc3cc(C)c(C)cc3c2C)N2CCCCC2)cc1,0,0.43892592,4603 -201033,CC(C)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.27789077,11122 -201057,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4cnc(C)s4)CC3)cc2)n1,0,0.14081365,20589 -201061,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(F)cc1,0,0.10555494,22644 -201067,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl,0,0.18618496,17386 -201068,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)o1,0,0.20220436,16186 -201074,CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)cc2NC1=O,0,0.18154658,17723 -201078,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O,0,0.18741806,17286 -201080,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)c1,0,0.4289886,4873 -201087,CCCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccc(OC)cc3)o2)CC1,0,0.23253714,14072 -201091,O=C(c1ccc(CS(=O)c2ccc(F)cc2)o1)N1CCN(C2CCCCC2)CC1,0,0.16562298,18842 -201093,O=C(NCc1ccccc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.28010905,10988 -201100,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.3253372,8579 -201116,CC1CC(C)CN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.3330295,8231 -201133,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C,0,0.3517966,7468 -201160,COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1,0,0.23335056,14002 -201162,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCCCCC1,0,0.24706326,13076 -201169,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1,0,0.6398788,1264 -201199,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(C)CC3)=C2)cc1,0,0.26308447,12011 -201219,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)cc1OC,0,0.39052877,6087 -201243,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1,0,0.1709009,18469 -201244,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1,0,0.32070228,8798 -201245,CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O,0,0.21922624,14987 -201251,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.36024645,7153 -201255,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1,0,0.3878414,6182 -201263,COc1cccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1,0,0.4684314,3918 -201266,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(OC)c3)s2)cc1,0,0.49367514,3323 -201279,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3cccc(F)c3)cc2CC1C,0,0.15994386,19280 -201285,CC1Cc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc2N1C(=O)C1CC1,0,0.13500941,20960 -201290,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCC(C)CC3)cc2CC1C,0,0.15459211,19643 -201318,CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.18879308,17187 -201319,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=CSCCO3)CC2C)c1,0,0.22876881,14331 -201329,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.20066977,16303 -201332,CC(CNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccccc1,0,0.22699389,14447 -201335,CCc1cccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1,0,0.23750679,13738 -201356,CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12,0,0.12550747,21582 -201358,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1,0,0.3593225,7189 -201359,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)cc1,0,0.42377743,5034 -201375,CCOc1ccccc1CNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.3089953,9405 -201377,Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.34121737,7872 -201388,COc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)cc1,0,0.47535813,3755 -201410,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3)ccc21,0,0.17660436,18096 -201412,CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.2635453,11987 -201429,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.16552493,18851 -201430,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.21882029,15010 -201438,COc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)cc1,0,0.37932208,6482 -201454,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1,0,0.33530036,8117 -201460,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.29789114,10010 -201461,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)cc2CC1C,0,0.14796548,20103 -201464,CC1Cc2cc(S(=O)(=O)N3CCC(C(N)=O)CC3)ccc2N1C(=O)C1CC1,0,0.12134944,21843 -201473,CCCSCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.14488211,20328 -201478,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.14018433,20635 -201487,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(F)cc1,0,0.14145747,20554 -201501,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.23749854,13741 -201507,Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.20464663,16014 -201522,COc1ccccc1NC(=O)CCC(=O)N1CC(C)Oc2ccc(C)cc21,0,0.13637054,20877 -201534,COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1,0,0.19042413,17074 -201535,COc1ccc(OC)c(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.38704047,6216 -201536,CC(NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)c1ccccc1,0,0.4346851,4719 -201546,Cc1cc(C)cc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)c1,0,0.21596669,15197 -201551,Cn1nc(C(=O)NCc2cccc(Cl)c2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.4137455,5345 -201553,COc1ccc(OC)c(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.33440045,8161 -201606,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)c2ccccc2O1,0,0.23187399,14117 -201609,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2ccccc2O1,0,0.17155689,18420 -201611,O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1ccc(F)cc1F,0,0.29424986,10220 -201620,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2CC1C,0,0.23141427,14153 -201628,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.24724367,13068 -201655,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.112168506,22330 -201657,Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1,0,0.115664,22147 -201674,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1cccs1,0,0.22551589,14537 -201688,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)c[nH]1,0,0.21787289,15069 -201745,CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2OC)cn1C,0,0.24200054,13415 -201751,COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)cn1C,0,0.29138625,10354 -201760,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1,0,0.14588392,20260 -201772,O=C1COc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2N1,0,0.23430237,13947 -201779,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2CC1C,0,0.16971406,18554 -201804,CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCC(C(N)=O)CC2)SCCO1,0,0.14265056,20467 -201823,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3)s2)c1,0,0.40098765,5727 -201847,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.21203467,15474 -201866,COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1,0,0.16271874,19067 -201887,CCc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.34463927,7744 -201889,COC(=O)c1cc(S(=O)(=O)Nc2c(C)cccc2C)cn1C,0,0.2824101,10869 -201925,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.2415081,13460 -201929,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.32003653,8827 -201934,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc21,0,0.20707385,15840 -201952,COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.16827202,18660 -201970,Cc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21,0,0.17717817,18051 -201980,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Br)cc3)cc12,0,0.49299026,3338 -202026,COc1ccc(CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.32207352,8731 -202027,CC(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1,0,0.09119553,23220 -202037,CN(C(=O)c1cc2ccccc2cc1O)C1CCCCC1,0,0.4864949,3482 -202046,Cc1ccc(SC(C)C(=O)O/N=C(\N)c2ccncc2)cc1,0,0.32835656,8442 -202063,Cc1cc2c(cc1S(=O)(=O)Nc1c(C)cccc1C)n(C)c(=O)c(=O)n2C,0,0.27310926,11408 -202068,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC1CCCCC1C,0,0.3808355,6429 -202075,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.44416317,4476 -202081,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,0,0.17461452,18220 -202085,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.35216424,7448 -202090,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,0,0.20560418,15947 -202098,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCCC2)cc1,0,0.3430781,7801 -202112,COc1cc(Cl)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1,0,0.47841233,3688 -202121,CCOC(=O)CC1(NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)CCCCC1,0,0.22769362,14393 -202140,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(F)c1,0,0.1813425,17744 -202147,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1,0,0.26823395,11675 -202161,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)c1,0,0.34902778,7562 -202185,O=C(OCc1ccccc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccco1,0,0.21914336,14994 -202200,COc1ccccc1N1CCN(C(=O)COc2cccc3ccccc23)CC1,0,0.24418977,13266 -202210,Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.2430049,13353 -202219,COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1,0,0.07859111,23621 -202220,Cc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.23211426,14098 -202239,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.35090926,7499 -202240,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.44102892,4556 -202254,Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.18249473,17649 -202256,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O,0,0.28221944,10878 -202258,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)C1,0,0.19010174,17099 -202288,O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccnc1)c1ccccc1,0,0.2638054,11969 -202299,COc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1,0,0.7389531,514 -202304,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccs2)cc1,0,0.27032673,11561 -202305,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1,0,0.2014289,16240 -202308,COc1ccc(C(=O)NC(=S)Nc2cccc3ncccc23)cc1[N+](=O)[O-],0,0.660077,1056 -202314,CN(CCCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.09433166,23128 -202324,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C,0,0.3190236,8884 -202329,Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1,0,0.15652695,19503 -202345,CC1CCCN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1,0,0.21908152,14999 -202349,CSc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.34952497,7541 -202363,CCCCn1nnc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)n1,0,0.32466698,8615 -202370,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1Cl,0,0.25677988,12422 -202371,COc1cc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc(OC)c1OC,0,0.2208594,14874 -202405,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C4CC4)CC3)CC2)cc1,0,0.2116302,15508 -202422,Cc1ccc2c(c1)N(CC(=O)NC1CCC(C)CC1)C(=O)c1cccnc1O2,0,0.28754732,10567 -202435,COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.23904775,13628 -202437,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.13570435,20922 -202443,CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1,0,0.26399857,11958 -202467,CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21,0,0.28246003,10863 -202469,O=S(=O)(Nc1cccc(Cl)c1)c1ccc(-n2cccn2)cc1,0,0.3960728,5898 -202481,CC(=O)N1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.10144885,22838 -202494,CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1,0,0.16986197,18538 -202501,COc1cc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1OC,0,0.22132236,14839 -202509,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1ccccc1F,0,0.40190986,5702 -202515,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1ccc(F)cc1,0,0.40190923,5703 -202545,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.30177918,9794 -202546,Cc1ccc(/C=N/NC(=O)C(C)Oc2cccc3ccccc23)o1,0,0.6832794,871 -202565,Cc1cc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)on1,0,0.6116926,1547 -202577,CC1CC(C)CN(C(=O)CCc2nnc3ccc(N4CCCCC4)nn23)C1,0,0.058940902,23987 -202579,CC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)n3n2)CC1,0,0.12269523,21762 -202583,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12,0,0.10551674,22648 -202600,CCC(C)NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.113249,22277 -202607,CCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1,0,0.47910044,3674 -202615,O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)N2CCOCC2)c1,0,0.30280417,9729 -202623,COc1ccc(OC)c(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.30073768,9854 -202626,CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)NCc3ccc(C)o3)ccc21,0,0.30075958,9851 -202629,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCCC(C)C3C)c(=O)c21,0,0.11609074,22118 -202631,COc1ccccc1N1CCN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.28476283,10722 -202639,COc1cc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc(OC)c1OC,0,0.18013082,17827 -202640,CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12,0,0.082487576,23498 -202641,CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.18323338,17591 -202644,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12,0,0.16225682,19104 -202653,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCC(C)CC5)nn34)CC2)cc1,0,0.16231602,19100 -202668,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.24710897,13073 -202678,CCC1Sc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2NC1=O,0,0.18705977,17327 -202694,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.09883523,22953 -202708,CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.19252126,16911 -202733,CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.1514353,19876 -202740,CCN(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.07840471,23624 -202763,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.09955362,22919 -202801,O=C(Nc1ccnn1C1CCN(C(=O)CCc2ccc(F)cc2)CC1)C1CCOC1,0,0.08413406,23446 -202803,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1,0,0.16701676,18760 -202821,O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.23880526,13646 -202825,COc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1Br,0,0.20647092,15878 -202839,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC,0,0.14607528,20243 -202843,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,0,0.06474565,23907 -202847,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.1202585,21910 -202872,O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.11268072,22308 -202888,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C)OC(C)C2)cc1,0,0.17258199,18343 -202896,Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.17341447,18289 -202911,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3cccs3)CC2)cc1,0,0.15849045,19373 -202931,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.1849467,17474 -202936,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.17996153,17842 -202942,COc1ccc(CNS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1,0,0.27862144,11074 -202946,CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)CC1,0,0.13271128,21092 -202953,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.17988203,17848 -202964,COc1ccc(S(=O)(=O)NC2CCCC2)cc1NC(C)=O,0,0.09738002,23015 -202966,Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(N)=O,0,0.13089496,21220 -202969,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1Cl,0,0.10881753,22487 -202973,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.22478572,14592 -202994,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1cccc(Cl)c1,0,0.08958387,23292 -203001,COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1,0,0.39832816,5820 -203018,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)sc(C)c1C,0,0.12351638,21710 -203040,CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.12839611,21396 -203048,O=C(Nc1nncs1)C1CC(=O)N(C2CCCC2)C1,0,0.1644924,18923 -203054,O=C(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26128355,12127 -203092,Cc1cccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)c1,0,0.682912,874 -203098,COc1ccccc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.19835046,16476 -203104,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.095566966,23079 -203108,CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.20566685,15943 -203111,O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.20857625,15737 -203117,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-n2cnnc2)cc1,0,0.44382018,4483 -203122,CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC,0,0.10653588,22603 -203133,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.2048788,15995 -203134,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.21572773,15212 -203142,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.12056153,21888 -203150,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1,0,0.09481802,23113 -203160,Cc1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.14469354,20340 -203166,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCOCC1,0,0.2150468,15265 -203196,CN(C)c1ccc(C(CNC(=O)Cc2cccc3ccccc23)N(C)C)cc1,0,0.4138854,5339 -203197,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3cc(C)cc(C)c3)cc2[N+](=O)[O-])cc1,0,0.28699744,10595 -203225,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1,0,0.16940929,18577 -203243,Oc1c(Br)cc(/C=N/Nc2ccc(Cl)nn2)cc1Br,0,0.6058183,1616 -203282,COc1ccc(OC)c(S(=O)(=O)NC2CCSc3ccccc32)c1,0,0.4102418,5466 -203283,CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)c1ccc(COc2cccc3cccnc23)cc1,0,0.24497373,13209 -203285,CN(C(=O)CSc1nncn1-c1ccccc1)c1ccccc1,0,0.16708094,18753 -203303,COc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)c(F)c1,0,0.25794432,12355 -203304,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1,0,0.2974794,10034 -203330,CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1c(F)cccc1Cl,0,0.09021718,23267 -203352,COc1cccc(NC(=O)CSc2nnnn2C2CCCCC2)c1,0,0.11284452,22300 -203372,CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)CC(=O)N=C2C=CC=CN21,0,0.1392134,20697 -203378,Cc1cc(C)nc(N2CCCC(C(=O)NC3CC3)C2)n1,0,0.19142859,17002 -203386,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1,0,0.23028822,14223 -203387,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C,0,0.24337329,13324 -203398,Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.32152757,8759 -203402,Cc1ccccc1OCCn1c(S(=O)(=O)O)nc2c(N)ncnc21,0,0.4907362,3393 -203403,O=C(/C=C/c1ccc(F)cc1)NCCCn1ccnc1,0,0.27140227,11490 -203411,NC(=O)c1cc(S(=O)(=O)Nc2ccccc2)cs1,0,0.26559055,11849 -203420,CC(=O)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.15503134,19605 -203451,O=C(O)c1ccccc1N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.19271593,16893 -203485,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c(C)c([N+](=O)[O-])c1,0,0.4444529,4468 -203495,COc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.2122339,15453 -203498,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NC1CCCCC1,0,0.1101572,22421 -203505,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.14907277,20024 -203506,O=C(O)CN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CC(=O)O)C(=O)C31,0,0.10015296,22898 -203545,COc1cccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)c1O,0,0.74049604,498 -203546,CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.27244285,11441 -203558,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.10892918,22475 -203561,CN1CCN(C(=O)/C(=C/c2cccnc2)NC(=O)c2cccc(Br)c2)CC1,0,0.0846701,23430 -203566,COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1,0,0.206248,15894 -203573,COc1ccc(OCC(=O)NCCNC(=O)c2cccnc2)cc1,0,0.1106846,22403 -203578,Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)c1,0,0.1977422,16520 -203593,CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.20717846,15827 -203594,O=C(NCCCNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.2094132,15668 -203602,CCCC(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.11567596,22145 -203605,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1,0,0.14027113,20627 -203610,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1C,0,0.16659224,18783 -203612,O=C(Nc1nc2ccccc2s1)C1CCN(C(=O)c2ccco2)CC1,0,0.19484083,16730 -203613,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13325654,21050 -203618,CC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.085339434,23412 -203629,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1OC,0,0.13552532,20930 -203647,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.33142897,8297 -203651,Cc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1,0,0.13388136,21019 -203656,O=C(CCc1nc(-c2ccccc2)no1)Nc1cccnc1,0,0.1495215,20000 -203673,O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.2304635,14209 -203676,O=C(CSc1nnc(-c2ccc(F)cc2)o1)NC1CCCC1,0,0.107977435,22526 -203679,COc1cccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)c1,0,0.2843099,10747 -203686,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.26211703,12073 -203706,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nccs1,0,0.14897211,20031 -203711,CCc1ccc2[nH]c3nc(SCC(=O)NCC4CCCO4)nnc3c2c1,0,0.32431862,8632 -203719,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.18391946,17544 -203725,Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1[N+](=O)[O-],0,0.24174942,13437 -203726,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccccc3F)n2)o1,0,0.12952226,21326 -203733,CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1,0,0.19824325,16487 -203741,COc1cc(S(=O)(=O)Nc2ncn[nH]2)ccc1Cl,0,0.18954128,17142 -203754,O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(O)cc1,0,0.28067434,10964 -203757,CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.32387537,8657 -203759,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.13108702,21205 -203775,COc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.07473711,23723 -203782,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccccn1,0,0.14583093,20265 -203785,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nncs1,1,0.3010527,9838 -203792,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.57476974,2000 -203833,CCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1,0,0.38407296,6317 -203859,O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)C2)c1,0,0.04393578,24081 -203872,COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.25441226,12580 -203877,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1,0,0.44343996,4496 -203902,O=C(COc1ccccc1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.08394398,23453 -203910,CC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1,0,0.07877528,23616 -203946,COc1ccc(OC)c(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.2628155,12029 -203963,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccc1Cl,0,0.37287414,6681 -203976,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCC1,0,0.053471696,24038 -203992,Cc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1,0,0.3672765,6889 -203999,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccnc1,0,0.17139603,18435 -204019,O=C(NC(=S)Nc1ccccc1Cl)c1ccco1,0,0.36568505,6948 -204028,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(F)cc1,0,0.18425642,17522 -204057,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1,0,0.22079045,14878 -204059,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24138017,13472 -204088,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccncc2)cc1,0,0.26985812,11580 -204100,CCOC(=O)C1CCN(C(=O)CN2C(=O)C(C(C)C)Oc3ccccc32)CC1,0,0.088643186,23321 -204104,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccccc3)ccc1=O)OCCO2,0,0.31617063,9016 -204108,CC1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1,0,0.24743189,13058 -204111,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F,0,0.16214381,19113 -204115,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)cc1,0,0.33269125,8245 -204131,CC(=O)c1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O)c1)OCO2,0,0.06624424,23884 -204144,CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.2112406,15536 -204171,CCN1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.08196335,23515 -204207,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.079327054,23601 -204218,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.15770553,19417 -204227,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1,0,0.20809126,15763 -204228,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.2069399,15844 -204243,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.12736261,21462 -204256,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1,0,0.21106377,15550 -204258,O=S(=O)(c1ccccc1)N1CCC(n2cnc3ccccc32)CC1,0,0.26890647,11630 -204259,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.27759942,11138 -204261,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.29720464,10050 -204269,Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.13217227,21126 -204288,COCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3,0,0.29453027,10201 -204294,Cc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccccc12,0,0.28246406,10862 -204296,CC1CCCCC1NC(=O)CSc1nc2ccccc2[nH]1,0,0.16130793,19191 -204327,CCOc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1,0,0.27307343,11411 -204329,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.19042906,17072 -204337,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.17057258,18484 -204348,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)cc1,0,0.3149201,9078 -204354,O=C(Nc1ccccc1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.1943435,16774 -204360,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.35897014,7206 -204370,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc2ccccc12,1,0.5022468,3160 -204377,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.18480858,17485 -204380,O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1,0,0.29182073,10337 -204386,CC1(C)Oc2ccc(C(=O)Nc3ccccc3)cc2N(CC#N)C1=O,0,0.26305908,12013 -204388,CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2,0,0.09786997,22991 -204400,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1,0,0.63780224,1281 -204404,CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.1933558,16853 -204407,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1,0,0.25283837,12706 -204416,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1,0,0.10654135,22600 -204446,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.11156665,22360 -204465,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F,0,0.15194729,19848 -204479,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.14263381,20469 -204493,CC1CN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC(C)O1,0,0.13294454,21078 -204495,O=C(N/C(=C\c1ccco1)C(=O)N1CCC(O)CC1)c1ccccc1,0,0.12238196,21782 -204498,O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.37190658,6719 -204509,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)no1,0,0.111424044,22368 -204532,COc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1,0,0.24633455,13120 -204533,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4Cl)cc3)CC2)cc1,0,0.40149835,5713 -204536,Cc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9771119,2 -204550,Cc1ccc(C(=O)NC2CCN(CC(=O)NC3CCC(C)CC3)CC2)cc1,0,0.12495112,21615 -204552,Cc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.13318138,21055 -204553,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.13812168,20759 -204574,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.206316,15888 -204593,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.08590641,23399 -204595,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)cc1OC,0,0.14467935,20342 -204596,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)cc2)c(OC)c1,0,0.30160236,9804 -204603,O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.63634664,1287 -204610,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccccc1O,1,0.67066723,960 -204622,COc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1OC,0,0.13014618,21285 -204631,CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.3098995,9358 -204637,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccccc3)nc2s1,0,0.2887048,10513 -204638,CSc1nsc(SCC(=O)Nc2cccc(C(=O)O)c2)n1,0,0.098671295,22960 -204642,Cc1cc2c(SCC(=O)NC3CCCCC3)ncnc2s1,0,0.24078825,13516 -204658,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.17058516,18483 -204665,CCOc1ccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)cc1,0,0.20278431,16140 -204668,COc1cccc(NC(=O)NC2(C(=O)N3CCC(O)CC3)CCCCC2)c1,0,0.12516558,21600 -204670,O=C(Nc1cccc(F)c1)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.1307559,21234 -204715,CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1,0,0.25856718,12314 -204717,CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1,0,0.24284267,13364 -204720,Cc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1,0,0.10484697,22674 -204732,CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.25165755,12779 -204735,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(N2CCCC2=O)c1,0,0.7071375,707 -204736,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.24396183,13287 -204744,COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)N2CCOCC2)c1C,0,0.32343164,8676 -204746,CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1,0,0.61219347,1538 -204765,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)O,0,0.044861928,24076 -204769,COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)cc1,0,0.0907562,23239 -204781,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.29532933,10159 -204791,Cc1ccc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)o1,0,0.43728584,4646 -204804,CC(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)n1cncn1,0,0.08183488,23519 -204831,O=C(Nc1ccccc1)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.15386108,19701 -204833,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3cccc(C)c3)NC(C)=O)CC2)c1,0,0.12485274,21620 -204843,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1,0,0.116702706,22083 -204868,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10014287,22899 -204882,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1,0,0.23587461,13852 -204887,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.22524747,14558 -204891,O=C(NCCN1CCOCC1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.14628044,20222 -204896,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(N(C)C)cc2)o1,0,0.24111794,13496 -204898,CC1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1,1,0.24408063,13274 -204903,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.14719006,20161 -204907,COc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1,0,0.40918252,5502 -204911,COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccccc3)cc12,0,0.5368002,2554 -204913,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1C,0,0.36828557,6851 -204918,COc1ccccc1NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.30320242,9703 -204935,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.07317003,23766 -204967,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)c(OC)c1,0,0.383911,6322 -204968,COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)ccc1O,0,0.34353563,7779 -204978,Cc1nonc1NC(=O)CSc1ccccn1,0,0.28527966,10694 -204997,O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1,0,0.24104513,13503 -204999,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1,0,0.16255264,19081 -205001,COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,0,0.32647112,8531 -205002,CCc1nnc(NC(=O)c2ccc(COc3ccccc3C)o2)s1,0,0.37523788,6609 -205003,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3Cl)o2)n1,0,0.31946042,8861 -205019,Cc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2C)cc1,0,0.18540253,17442 -205026,CC1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22021182,14916 -205040,COC(C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.23036508,14215 -205052,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.08432596,23440 -205056,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccccc1,0,0.29379955,10252 -205062,CN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.10836703,22507 -205063,COc1ccc(OCC(=O)Nc2cc(OC)ccc2N2CCCCC2)cc1,0,0.43123716,4812 -205075,CCOc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2c1,0,0.32716948,8495 -205081,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1502577,19945 -205098,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.15541443,19577 -205103,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.18742038,17285 -205111,CC(C)c1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,0,0.34710336,7633 -205132,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3cccs3)cc2c1,0,0.32886177,8418 -205144,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.07782365,23645 -205159,COc1ccc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.24983174,12889 -205171,Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)C(C)O2,0,0.08173865,23525 -205179,Cc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1C,0,0.21025003,15602 -205212,O=C(NCc1ccco1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.20425916,16045 -205222,Cc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1,0,0.12175017,21814 -205235,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.42531893,4978 -205252,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.3317718,8287 -205264,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2ccccc2)CC1,0,0.17358266,18275 -205269,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.29634714,10092 -205296,CC(C)CCNC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1,0,0.08087453,23555 -205298,COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1,0,0.7939205,288 -205318,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.2438153,13295 -205328,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(OC(C)C)cc3)C2)cc1,0,0.13603014,20898 -205330,CCc1ccccc1NC(=O)COc1ccc(N2CC(C(N)=O)CC2=O)cc1,0,0.19930784,16411 -205343,Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c(C)c1,0,0.20671661,15858 -205345,Cc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.25190827,12766 -205346,Cc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.23994188,13560 -205350,COc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1,0,0.32480827,8609 -205351,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCC(C)CC1,0,0.2428375,13365 -205353,CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1,0,0.3388092,7968 -205364,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)s3)CC2)cc1,0,0.1437616,20399 -205429,COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.13664192,20859 -205446,Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.17482264,18204 -205460,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)c1,0,0.27731428,11162 -205467,COc1cccc(C(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)c1,0,0.17655466,18100 -205471,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)C2CCCCC2)cc1OC,0,0.17995587,17843 -205487,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.14872287,20051 -205492,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1,0,0.50095874,3181 -205494,CCCCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1,0,0.11246761,22316 -205501,Cc1ccc(CNC(=O)C(OC(=O)c2cccs2)C(C)C)cc1,0,0.14380834,20396 -205542,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.121302396,21846 -205548,Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.26890236,11632 -205557,CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.08257697,23494 -205567,Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.23491968,13903 -205582,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.08871691,23320 -205583,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1,0,0.19813572,16493 -205587,COc1ccc(CCNC(=O)C(C)OC(=O)c2cccs2)cc1OC,0,0.1379038,20776 -205588,O=S(=O)(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.36126244,7116 -205596,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.0874694,23358 -205607,COC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.097465895,23011 -205613,CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)CC1,0,0.0618264,23943 -205623,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1,0,0.1908302,17048 -205633,COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NC2CCCCC2)c1,0,0.20550446,15955 -205643,Cc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1,0,0.20398904,16061 -205648,COc1ccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3F)CC2)cc1,0,0.20636834,15885 -205657,O=C(CSc1nnc(-c2ccc(O)cc2)o1)NNC(=O)c1ccncc1,0,0.22557703,14532 -205666,CCC1Oc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.14431451,20365 -205678,COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1,0,0.21352904,15356 -205686,CCCCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1,0,0.12641853,21526 -205687,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccccc1,0,0.22685638,14455 -205688,CCOC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.13031682,21267 -205692,COc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.30764595,9465 -205697,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1,0,0.24116217,13491 -205699,Cc1cc(C)c(C)c(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccco2)c1C,0,0.12920183,21341 -205700,CCC(C)(C)n1nnnc1C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.107614055,22544 -205708,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1,0,0.12928276,21338 -205709,COc1ccc(C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.27666616,11203 -205711,O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.18370679,17556 -205712,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.15910648,19331 -205715,CCc1ccc(C(=O)Nc2cc(C)on2)o1,0,0.25835663,12329 -205730,COc1ccc2cc(S(=O)(=O)NCc3cccnc3)ccc2c1,0,0.3214898,8760 -205742,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.5093603,3008 -205755,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccccc3)C2)no1,0,0.080583796,23566 -205767,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1,0,0.24422775,13263 -205772,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)cc2)c1,0,0.15563492,19565 -205790,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)c3)C2)cc1,0,0.2386458,13657 -205798,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.37566513,6598 -205799,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.279164,11036 -205809,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3)N2C=C1,0,0.15367262,19715 -205832,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1,0,0.29496294,10177 -205844,Cc1ccc(C)c(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.15399699,19690 -205878,Cc1cc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)no1,0,0.17873949,17938 -205883,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccco3)c(=O)[nH]c12,0,0.41475388,5307 -205896,COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.111999586,22337 -205904,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1,0,0.21678671,15136 -205912,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC(Cl)=CN21,0,0.2624048,12058 -205917,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.076811284,23675 -205921,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c(OC)c1,0,0.12958348,21319 -205923,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.15773228,19416 -205931,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.06884426,23846 -205938,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c(C)c1,0,0.11271646,22306 -205958,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)cc1C,0,0.25104246,12812 -205964,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.1293729,21334 -205976,Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)ccc21,0,0.08403822,23449 -205987,N#Cc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.26263937,12037 -205995,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.13008186,21291 -205998,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.076661795,23680 -206022,O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCCC1,0,0.21886498,15008 -206036,CC(C)C(C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.12995331,21299 -206049,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1C,0,0.2197941,14946 -206061,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)nc1C,0,0.28570947,10672 -206070,COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,1,0.3944151,5951 -206075,CCC(Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.18093894,17780 -206081,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.24601276,13142 -206083,COc1ccc2[nH]cc(CCNC(=O)CS(=O)(=O)Cc3ccccc3)c2c1,0,0.2058988,15924 -206092,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.1155718,22149 -206104,Cc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.20404159,16056 -206133,CCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.14945683,20007 -206142,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.15978289,19290 -206151,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.17294927,18316 -206162,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1,0,0.15748869,19436 -206163,CCOc1ccc(N2CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1,0,0.25956732,12236 -206172,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.08036998,23571 -206174,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.15332246,19742 -206180,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1F,1,0.51704764,2882 -206207,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1C,0,0.1383995,20745 -206222,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(Br)cc1,0,0.10563325,22642 -206224,CC(=O)c1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.084045105,23448 -206227,O=C(NC1CCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.12356919,21705 -206260,CC1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCCC3)c2)CC1,0,0.122427456,21778 -206265,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20612888,15904 -206286,COCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.1033519,22749 -206296,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17795955,17994 -206305,CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)c1,0,0.14712074,20167 -206340,COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)cc1N(C)S(C)(=O)=O,0,0.08893673,23315 -206364,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C,0,0.44429427,4473 -206389,CCc1cccc(C)c1NS(=O)(=O)c1cccs1,0,0.32488704,8601 -206399,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.2379376,13711 -206411,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl,0,0.29496625,10176 -206423,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.122509316,21771 -206424,Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C,0,0.19494197,16718 -206445,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1,0,0.0874694,23359 -206446,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.10484873,22673 -206453,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.2795812,11009 -206454,O=C(NNC(=O)c1ccccc1C(=O)O)c1cccs1,0,0.094478786,23118 -206458,COc1ccccc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1,0,0.51124144,2969 -206488,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.1441958,20370 -206496,CC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.3232444,8683 -206521,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)c1csnn1,0,0.12702514,21489 -206527,CC(=O)c1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.13116781,21201 -206528,Cc1cc(C)c2cc(CN(CCCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1,0,0.27357644,11378 -206546,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1C,0,0.13602534,20899 -206549,O=c1[nH]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.1884842,17209 -206561,CCCC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.15057018,19927 -206562,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1F,0,0.08523756,23418 -206570,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1,0,0.15966082,19299 -206588,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(CCCN4CCOCC4)c3nc12,1,0.9729643,4 -206601,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1F,0,0.100360595,22889 -206602,CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.26285532,12025 -206610,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.16803187,18677 -206617,CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.32867497,8426 -206624,CC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccccc2)c1,0,0.22172193,14805 -206640,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C(C)C)c1C#N,0,0.03660699,24106 -206663,Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)c(C)cc2c1,0,0.4943871,3307 -206674,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.27507257,11296 -206676,CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.37709385,6543 -206677,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1,0,0.20271023,16148 -206683,COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.19691963,16586 -206689,COc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.19209218,16952 -206690,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.19871268,16450 -206692,CC(C)C(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCCC1,0,0.12009942,21918 -206713,COc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1Br,0,0.08923742,23303 -206715,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1,0,0.14798193,20101 -206724,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.15858023,19368 -206731,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.15641594,19511 -206739,Cn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.109054334,22467 -206747,CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1CCCC1,0,0.094247855,23131 -206759,CCn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2C)n(C)c1=O,0,0.104842894,22675 -206764,COc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)c(OC)c1,0,0.33412263,8175 -206766,O=C(Nc1nnc(C2CCCCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.122191094,21797 -206767,COCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.11782852,22032 -206771,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccncc2)cc1C,0,0.28367788,10787 -206780,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.23609759,13838 -206781,COc1ccccc1NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.30708015,9493 -206790,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c1N,0,0.18699922,17332 -206791,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.121728994,21815 -206802,Cc1nc(C)c(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccccc2)s1,0,0.2125162,15430 -206831,COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.16541545,18861 -206853,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccccc3)c2=O)cc1,0,0.2808831,10951 -206857,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(F)cc2)CC1,0,0.13172345,21163 -206863,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c(C)c1,0,0.2215009,14828 -206889,COc1ccc(CCNC(=O)C(C)OC(=O)c2nsc(Cl)c2Cl)cc1OC,0,0.20549841,15957 -206895,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCO2,0,0.15470985,19633 -206896,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.49934116,3214 -206907,O=C(NCCCNC(=O)c1cnccn1)c1cccc(Cl)c1,0,0.23342678,13995 -206909,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.22598791,14505 -206912,O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1cnccn1,0,0.12219541,21796 -206917,Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cn1,0,0.22381726,14659 -206933,COc1ccccc1NC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3,0,0.2308387,14192 -206948,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.080968425,23550 -206949,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.23012716,14239 -206958,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.31730703,8964 -206963,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.24308315,13343 -206973,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC3CCC2C3)c2ccccc2OC)cc1,0,0.34368312,7771 -206975,CCc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.13812207,20758 -206991,Cc1cccc(NC(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1,0,0.21614766,15179 -207016,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.17746644,18024 -207026,Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)s1,0,0.5211484,2815 -207042,COc1ccccc1OC(C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.1187124,21987 -207047,Cc1cccc2sc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)nc12,0,0.28980127,10436 -207049,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1C,0,0.19900522,16432 -207053,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.21512905,15258 -207054,CCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.23248187,14075 -207059,COc1ccc(S(=O)(=O)NC(C)C(=O)NCC2CCCO2)cc1OC,0,0.081789866,23521 -207062,CCCc1nnc(SCC(=O)Nc2nccs2)o1,0,0.121529534,21828 -207078,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCN1CCOCC1,0,0.21345022,15361 -207092,CCCc1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,0,0.3045897,9632 -207096,O=C(COC(=O)c1cccs1)NCc1cccs1,0,0.15456384,19647 -207105,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCCC1,0,0.17844583,17964 -207107,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1,0,0.16343263,19006 -207109,COc1ccc(C(C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.13081968,21230 -207112,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2F)cc1,0,0.10274293,22785 -207113,COc1ccc(C(C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.123750344,21696 -207116,O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1)NC1CCCCC1,0,0.090065226,23273 -207139,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)CC1,0,0.0828461,23482 -207144,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCOCC1,0,0.11361249,22258 -207148,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1,0,0.20916389,15696 -207168,Cc1ccccc1N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)C(C)C(=O)NC(C)(C)C,0,0.15635228,19514 -207173,O=C(c1ccccc1F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.3144764,9105 -207174,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.33173385,8289 -207189,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1OC,0,0.11680767,22079 -207193,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.09056527,23253 -207197,CCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CC1,0,0.09773848,22997 -207205,CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCC1,0,0.08527003,23415 -207206,O=C(NCCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.11776571,22033 -207221,Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.14546129,20286 -207223,Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1,0,0.13744032,20803 -207224,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.13856496,20729 -207231,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1,0,0.1639232,18972 -207233,CCC1Oc2ccccc2N(CC(=O)NC2CCCC2)C1=O,0,0.15238918,19826 -207248,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CC2)nc2ccccc21,0,0.109458834,22444 -207268,CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.1865709,17359 -207279,CCOC(=O)c1cccc(OCC(O)CNCCOc2ccccc2F)c1,0,0.25181442,12771 -207280,CN(Cc1cccc(F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.26653746,11788 -207281,Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.15103236,19895 -207336,OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12,0,0.5066386,3064 -207379,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.16588399,18829 -207385,COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.1580669,19392 -207394,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.108030446,22525 -207414,Cc1ccc(OC(C)C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.39962134,5767 -207417,CCOc1ccccc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.43965295,4584 -207422,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C)o3)cc2)o1,0,0.4103436,5462 -207444,CSc1nsc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1,0,0.17764081,18015 -207449,Cc1nnc(SCC(=O)Nc2nonc2C)s1,0,0.14494923,20324 -207470,Cc1ccccc1OCc1nnc(SCC(=O)NC2CCCCC2)o1,0,0.17671056,18091 -207477,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.38051373,6439 -207486,COc1cccc(NC(=O)c2ccc3nsnc3c2)c1,0,0.42431453,5014 -207487,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1,0,0.12955993,21323 -207490,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.22816499,14367 -207504,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.08802581,23340 -207507,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.06719687,23870 -207546,COc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1,0,0.5387034,2519 -207553,CCCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)o1,0,0.11100749,22388 -207560,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1,0,0.2394294,13601 -207564,COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.18565439,17419 -207579,CCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1,1,0.20767768,15790 -207588,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.09438928,23125 -207591,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccncc1,0,0.14872067,20052 -207598,COc1ccccc1NC(=O)CSc1nnc(C)s1,0,0.1453071,20298 -207604,COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC,0,0.15899561,19340 -207610,CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.21210949,15466 -207628,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)C,0,0.119026884,21966 -207629,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.09091307,23232 -207633,Cc1cccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)c1,0,0.18174143,17710 -207638,CCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.052533563,24041 -207658,COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)c1ccccc1,0,0.29039225,10407 -207663,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccn1,0,0.24880151,12963 -207671,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1,0,0.137242,20815 -207679,O=C(COC(=O)c1ccco1)NC1CCCC1,0,0.07935953,23599 -207706,CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)CC1,0,0.12697949,21496 -207779,CC(C)C1Oc2ccccc2N(CC(=O)N(C)C2CCCCC2)C1=O,0,0.16902314,18606 -207801,O=C(NCCN1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1,0,0.1465747,20206 -207803,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.16446112,18926 -207813,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.3198982,8834 -207833,CC(C)C(OC(=O)Cn1nnc2ccccc21)C(=O)NC1CCCC1,0,0.08759497,23352 -207844,COc1cc(C(=O)Oc2cccc(/C=N/NC(=O)c3cc(C)[nH]n3)c2)cc(OC)c1OC,0,0.7584842,424 -207861,Cc1cc(NC(=O)CCC(=O)N(C(C(=O)NC(C)(C)C)c2ccccc2Cl)C(C)(C)C)no1,0,0.08653798,23383 -207865,COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.18226556,17669 -207870,COc1ccc(NC(=O)NC2(C(=O)N3CCCC(C)C3)CCCCC2)cc1,0,0.122428685,21777 -207874,CCc1nnc(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)o1,0,0.1251395,21602 -207879,Cn1cc(Cl)c(C(=O)OCC(=O)c2ccccc2)n1,0,0.19294873,16876 -207896,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.34125295,7870 -207898,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccccc1,0,0.20007826,16344 -207909,Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1,0,0.14937584,20013 -207936,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1C(F)(F)F,0,0.4082759,5521 -207941,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1,0,0.6103961,1567 -207964,Cn1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)c2ccccc2c1=O,0,0.4238624,5030 -207966,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1,0,0.1710186,18461 -207981,COc1ccc(OCc2nnc(SCC(=O)N3C(C)CCCC3C)o2)cc1,0,0.20584315,15931 -207987,NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.23018526,14233 -207991,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.15978996,19288 -208000,COCCSc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.14701141,20175 -208002,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.0731142,23768 -208027,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)cc1,0,0.1974263,16548 -208035,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.2493623,12919 -208047,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.16462715,18910 -208061,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C,0,0.12391375,21681 -208069,COc1ccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)cc1OC,0,0.41568565,5280 -208071,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1,0,0.05114208,24048 -208080,Cc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.32408372,8647 -208087,Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.076468155,23685 -208101,Cc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1,0,0.39305153,5996 -208128,Cc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1,0,0.092710175,23176 -208133,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.14880246,20043 -208135,CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.12776865,21441 -208141,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.106335245,22612 -208146,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.09632769,23054 -208151,O=C(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1,0,0.1630569,19038 -208170,COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12,1,0.5964742,1729 -208172,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2C)CC1,0,0.29705104,10058 -208177,O=C(Nc1ncc2c(n1)CC(c1ccc(Cl)cc1)CC2=O)c1ccco1,0,0.58332276,1898 -208189,COc1ccc(C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)NCCC(C)C)cc1OC,0,0.13488683,20967 -208221,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.09532822,23093 -208242,COc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1,0,0.13388136,21020 -208244,O=C(NC1CCCC1)C1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1,0,0.13148105,21183 -208252,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.18959327,17138 -208260,COCCNC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.15125343,19884 -208268,Cc1ccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.23976511,13580 -208269,CCc1cc2ccc(C)cc2nc1SCC(=O)NC1CCCC1,0,0.2593374,12251 -208270,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.16697171,18762 -208279,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20784897,15775 -208281,Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1C,0,0.11444766,22216 -208286,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.24056126,13530 -208294,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl,0,0.24728064,13065 -208300,O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)s2)[nH]n1,0,0.6193629,1467 -208308,CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.24832356,12995 -208315,CCOc1cc(-c2noc(CCCC(=O)NC3CCCCC3)n2)ccc1OC,0,0.17625637,18116 -208319,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C,0,0.18869555,17192 -208328,Cc1cc(C)c(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c(C)c1,0,0.23799755,13706 -208329,Cc1cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.1858178,17409 -208334,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.5387362,2518 -208354,Cc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)c1,0,0.20033439,16328 -208356,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCOCC1,0,0.098244675,22983 -208362,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1OC,0,0.18309169,17597 -208366,Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Br)CC(C)O2,0,0.15493378,19614 -208370,COc1ccc(CCNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1OC,0,0.09884371,22951 -208374,CCC1CCCCN1CCCNC(=O)CCC(=O)N1CCOc2ccccc21,0,0.07494217,23717 -208392,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2)CC1,0,0.23034291,14217 -208421,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)c1,0,0.12104363,21860 -208448,COC(=O)c1cc(S(=O)(=O)NC2CCCCC2)cn1C,0,0.11663988,22087 -208449,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)cn1C,0,0.16927387,18584 -208452,COc1ccc(OC)c(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.4266046,4950 -208480,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1,0,0.20118727,16265 -208490,COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.24738751,13060 -208521,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.120940246,21865 -208528,CCOc1ccccc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.37941396,6480 -208537,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)nc2s1,0,0.089791246,23284 -208557,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)c(OC)c1,0,0.16460674,18911 -208558,CCOc1ccccc1NC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.22016001,14922 -208572,Cc1nc2ccccc2c2oc(C(=O)N3CCC(C)CC3)cc12,0,0.51794016,2869 -208605,CCOCCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15417834,19678 -208609,Cc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.30548522,9580 -208635,CCOc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.520937,2818 -208638,COCCCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.16547284,18854 -208639,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1,0,0.21294606,15396 -208650,Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.16771263,18705 -208657,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.17341934,18288 -208665,COc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1Cl,0,0.2756557,11258 -208684,O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.21209554,15468 -208714,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1,0,0.2382139,13687 -208717,COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccco5)CC4)nnc(C)c3c2C)cc1,0,0.38690814,6219 -208721,O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.17713165,18057 -208726,CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.19105227,17029 -208744,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2C)c1,0,0.15842475,19375 -208807,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CC3)cnn2-c2ccc(Cl)cc2)CC1,0,0.27524683,11281 -208814,COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(Cl)cc3)c(=O)oc12,0,0.35063148,7506 -208838,O=S(=O)(NC1CCCCC1)c1ccc(Br)s1,0,0.18503758,17465 -208857,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.13745806,20801 -208863,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.37351093,6663 -208864,Cc1cc2c(cc1S(=O)(=O)N(C)C1CCCCC1)OCC(=O)N2,0,0.33968082,7938 -208876,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc(OC)c1,0,0.41881448,5188 -208877,Cc1ccc(Cl)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,1,0.19493416,16720 -208889,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3)ccc21,0,0.3100054,9349 -208895,Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2C)c1,0,0.36805737,6862 -208899,COCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C)C3)ccc2c1=O,0,0.11011944,22425 -208903,COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)c(OC)c1,0,0.06437598,23912 -208930,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.19598895,16658 -208936,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc21,0,0.32525733,8584 -208962,CCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C,0,0.52999204,2671 -208971,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.23383781,13980 -208972,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.2705433,11548 -208973,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.31120762,9281 -208981,COc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1,0,0.30222437,9768 -208982,COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)(=O)C3)cc1,0,0.2773411,11157 -208995,O=C(NC1CCCCCC1)c1cc2c(=O)n3ccccc3nc2s1,1,0.35320967,7406 -209010,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)NC(C)(C)C)C3)c21,0,0.107292496,22563 -209015,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)s1,0,0.1899207,17113 -209019,Cc1nn(CCCC(=O)NCc2ccc(F)cc2)c(=O)c2nccn12,0,0.16806069,18675 -209020,Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2nccn12,0,0.10313786,22767 -209021,COc1ccc(CCNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1OC,0,0.08963133,23289 -209029,CC1CCCCC1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.26102123,12143 -209031,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O,0,0.14810997,20090 -209051,CSc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.31953335,8855 -209052,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccc(C)cc1,0,0.38682315,6225 -209077,CCCCNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.1390407,20702 -209083,Cc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.2218777,14796 -209106,Cc1ccc(C)c(N(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.29805243,10000 -209110,Cc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.2153516,15240 -209115,CC1CC(C)CN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)C1,0,0.5092381,3012 -209125,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(Cl)cc2)c1C(=O)N1CCCC1,0,0.33786732,8003 -209131,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2)c1C(=O)N1CCCC1,0,0.30286345,9725 -209147,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.20792241,15771 -209150,COc1cccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)c1,0,0.27205947,11455 -209175,CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1,1,0.53758615,2541 -209203,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)C1,0,0.13126634,21193 -209215,CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.14594293,20254 -209229,CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1,0,0.18709171,17323 -209262,Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1,0,0.16483568,18896 -209265,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1,0,0.14288698,20452 -209297,Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.3035137,9690 -209303,O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.16623019,18800 -209318,CCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C,0,0.15711005,19457 -209319,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(CC)CC3)cc2CC1C,0,0.111587785,22359 -209332,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c3c2C)cc1,0,0.22092198,14868 -209337,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)ccc21,0,0.11409133,22230 -209352,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccn4)CC3)cc2CC1C,0,0.25263622,12715 -209355,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.23964778,13589 -209371,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.2186751,15020 -209382,Cc1ccc(C)c(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2)c1,0,0.11928831,21959 -209389,COc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.39535367,5921 -209400,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15660688,19495 -209410,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccccn2)cc1,0,0.7027201,731 -209411,Cc1cc(C(=O)N/N=C/c2ccccn2)c2ccccc2n1,0,0.7733431,366 -209415,O=C(NCc1n[nH]c(=S)n1-c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16738474,18732 -209426,Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.4076935,5538 -209455,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.16973677,18552 -209456,Cc1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)o1,0,0.46209642,4053 -209459,Cc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1C,0,0.23022285,14229 -209460,CCc1ccc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.22409487,14642 -209462,Cc1cc(C)c2oc(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.33002573,8365 -209469,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)C1,0,0.11567389,22146 -209471,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4cccc(F)c4)cc3[nH]c2=O)cc1,0,0.44967645,4344 -209478,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl,0,0.13212156,21131 -209479,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.12193935,21804 -209494,CCOc1ccc(OCC)c(NS(=O)(=O)c2cn(C)cn2)c1,0,0.2708332,11535 -209503,COc1cc(C)nc(NC(=O)NC(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.36633167,6917 -209553,Cc1cccc(CCNC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.16989008,18536 -209555,O=C(NCc1ccc(F)cc1)C1CCCN(c2cnccn2)C1,0,0.1279828,21425 -209558,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1,0,0.35169116,7476 -209591,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.26444417,11923 -209593,CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1,0,0.9183291,38 -209617,O=C(NCc1ccccc1Cl)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.24952859,12907 -209621,O=C(CNCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23310812,14022 -209640,CCC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,0,0.089923956,23276 -209655,COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1Cl,0,0.29557267,10145 -209666,BrCC(Br)(Br)Br,0,0.3464274,7664 -209671,COC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.47293127,3815 -209693,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1,0,0.10879921,22489 -209707,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0,0.6019819,1672 -209763,COCC1CCN(C(=O)c2cc(COc3ccc(OC)c4ccccc34)on2)C1,0,0.21546541,15230 -209774,CSCc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)o1,0,0.26929426,11609 -209802,COc1ccc(Cc2nc3ccc(C(=O)N4CCCN(C=O)CC4)cc3o2)cc1,0,0.55480045,2254 -209803,COC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.109268315,22455 -209809,COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@@H]3CCC[C@H]2C3)no1,0,0.21994486,14936 -209836,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2occc2C)C1,0,0.4318169,4796 -209871,Cc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1C,0,0.25212806,12750 -209876,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.06163297,23947 -209888,C[C@@H]1CN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@H](C)O1,0,0.14972281,19979 -209898,CSc1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,1,0.22129521,14844 -209907,COc1cccc(CNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1,0,0.18347514,17574 -209913,CCC1C(=O)NCCN1C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.08301008,23477 -209929,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)n(C)n1,0,0.24481587,13223 -209940,Cc1cccc(OC(C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.16858213,18641 -209943,O=C(NCc1cccc2[nH]ccc12)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.17715594,18055 -209961,Cc1ccc2c(C)c(C(=O)N3CCN(c4cnccn4)CC3)oc2c1C,0,0.5063876,3069 -209965,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.16162367,19166 -209972,O=C(NCCc1ccccc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.15454984,19649 -209977,Cc1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,0,0.16799961,18681 -209979,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(Cl)c1,0,0.17774972,18005 -209989,ClCc1nc2ccccc2c2ccccc12,1,0.8402419,164 -209998,CSc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.23442487,13937 -210000,Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c1,0,0.24824919,12997 -210035,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)s2)c1,0,0.17094578,18466 -210039,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13921818,20696 -210041,Cc1cccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)c1,0,0.30770358,9461 -210042,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccncc2)c1,0,0.14267185,20465 -210043,Cc1ccc(NS(=O)(=O)N2CCOCC2)c(C)c1,0,0.14761588,20130 -210046,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2ccc(F)cc2)CC1,0,0.11822417,22013 -210057,Cc1cc(C)cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.11199225,22338 -210059,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.22662632,14467 -210071,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1,0,0.35402015,7380 -210079,CC(=O)c1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1,0,0.22091027,14870 -210092,O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1,0,0.25444672,12577 -210100,O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.15734726,19446 -210110,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c(C)o1,1,0.27702567,11180 -210142,COC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C,0,0.32647908,8529 -210166,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1,0,0.19750106,16543 -210207,COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.081641376,23529 -210209,Cc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1,0,0.102828175,22778 -210222,CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cn1,0,0.21260387,15423 -210225,O=C(CNC(=O)c1ccco1)OCc1ccc(Br)cc1,0,0.099370584,22928 -210229,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.4058718,5585 -210237,CCn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.1845971,17500 -210238,Cc1c(C(=O)N2CCCCC2CCN2CCCC2=O)oc2c(F)cccc12,0,0.14259028,20473 -210257,COCc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,0,0.23314428,14019 -210269,Cc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.29969484,9910 -210272,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1,0,0.36035547,7148 -210275,CCCCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.29864582,9961 -210288,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccco1,0,0.40600586,5580 -210306,COc1ccccc1CN1CC(C(=O)NC2(c3ccccc3)CC2)CCC1=O,0,0.151615,19865 -210307,COc1cc(/C=N/NC(=O)c2cccnc2)cc2c1OCO2,0,0.4214669,5113 -210313,CCc1ccc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)nc1,0,0.106576465,22598 -210317,CN(C)c1ccc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1,0,0.17745294,18025 -210342,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1,0,0.17077538,18472 -210380,O=C(NCC1CCCO1)c1cc2ccccc2o1,0,0.21193805,15485 -210381,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.1590558,19335 -210384,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.10350984,22740 -210387,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1,0,0.5745255,2006 -210400,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(OC)cc1,0,0.21730538,15104 -210407,O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1241155,21663 -210417,COc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.28532323,10690 -210427,CCc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1,0,0.11153251,22362 -210436,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)c1,0,0.1620091,19122 -210455,COc1ccc(CN2CC(C(=O)NCCCN3CCCC(C)C3)CC2=O)cc1,0,0.14197531,20516 -210459,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.25510192,12525 -210469,Cc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1C,0,0.09445804,23119 -210475,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc(F)c1,0,0.1325427,21103 -210481,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1,0,0.11875177,21982 -210504,C=CCNc1nnc(SCC(=O)Nc2ccccc2OC)c2ccccc12,0,0.50213957,3162 -210510,COc1ccccc1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.23026669,14226 -210513,CCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14974,19977 -210518,N#Cc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.24359146,13314 -210538,COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1OC,0,0.26525128,11872 -210541,Cc1nnc(NC(=O)CSc2n[nH]c(-c3ccccc3C)n2)s1,0,0.2782791,11098 -210542,OCc1cc(Br)ccc1OCc1nc2ccccc2s1,0,0.44514784,4459 -210552,CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.12360808,21702 -210555,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.22085555,14875 -210595,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c(OC)c1,0,0.22283013,14725 -210603,O=C(/C=C/c1ccccc1)NNC(=O)c1ccco1,0,0.35651207,7283 -210607,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.16680332,18767 -210622,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)cc1,0,0.21049297,15590 -210645,Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0,0.38206747,6398 -210649,COc1ccc(NC(=O)CN2CCC(NC(=O)c3ccco3)CC2)c([N+](=O)[O-])c1,0,0.14851728,20065 -210658,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.12299153,21744 -210665,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.11011071,22426 -210681,CCn1c(SC)nnc1C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.10182237,22819 -210702,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c(C)c1,0,0.19790028,16507 -210709,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccc(F)cc1,0,0.09902132,22942 -210719,CN1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1,0,0.08128207,23537 -210722,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1c(F)cccc1Cl,0,0.13933714,20686 -210735,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1C,0,0.26737368,11731 -210754,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC,0,0.2585749,12313 -210756,CCc1ccc(N2CC(C(=O)N3CCCC3)CC2=O)cc1,0,0.12755397,21450 -210774,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccccc1,0,0.15585051,19551 -210775,CCC(C)(C)NC(=O)C(c1sccc1C)N(Cc1ccco1)C(=O)c1csnn1,0,0.15897465,19343 -210781,O=C(CN(C(=O)c1csnn1)c1ccccc1F)NC1CCCCC1,0,0.12717868,21475 -210783,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1,0,0.18979257,17125 -210787,O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.17121133,18449 -210789,Cc1cc(C)n(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)n1,0,0.10350251,22741 -210790,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cn2)cc1,0,0.4397137,4582 -210796,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.30392182,9661 -210857,N#Cc1cc2ccccc2nc1SCC(=O)NC1CC1,0,0.3100212,9348 -210879,O=C(NC1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18288684,17621 -210880,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2,0,0.19263808,16899 -210885,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10219488,22810 -210890,Cc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,0,0.18535557,17447 -210896,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1C,0,0.30176866,9795 -210904,Cc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.08747471,23357 -210911,CC(NC(=O)C(=O)NCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1,0,0.16555862,18847 -210919,CCN(CC)Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.27461106,11323 -210927,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.41735524,5228 -210941,C=C1CCN(c2ccc(C(=O)NCc3ccc(C)cc3)cc2[N+](=O)[O-])CC1,0,0.30515426,9599 -210948,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.089796595,23283 -210954,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCC1,0,0.09725829,23023 -210969,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1,0,0.18123285,17754 -210983,COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.2327029,14058 -210987,O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.32120475,8777 -210994,O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(Cl)c1Cl,0,0.31712535,8973 -211001,O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCCC1,0,0.060609173,23968 -211023,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1Cl,0,0.11802387,22024 -211026,COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1cccs1,0,0.40538275,5602 -211033,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(Cl)c1,0,0.35437363,7364 -211045,O=C(c1ccccc1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.22349036,14685 -211047,Cn1ncc(Br)c1C(=O)NC1CCCCC1,0,0.2418501,13428 -211052,CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,0,0.65551054,1105 -211058,COc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.3505511,7508 -211083,Cc1ccccc1OCC(=O)Nc1ccccc1NC(=O)c1ccco1,0,0.28737777,10578 -211101,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1,0,0.100470185,22883 -211122,O=C(CSc1nnnn1-c1ccc(O)cc1)NC1CCCCC1,0,0.15491277,19615 -211123,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17849548,17959 -211126,CCN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)cc1,0,0.17899956,17919 -211128,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.14800902,20097 -211131,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1,0,0.061588224,23950 -211149,O=S(=O)(NCCc1cccs1)c1ccc(Br)cc1,0,0.22985375,14261 -211155,Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.08931612,23300 -211159,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.08526006,23416 -211161,O=C(Nc1ccc(Br)cc1)C1CC(O)CN1C(=O)Oc1ccccc1,0,0.10731474,22561 -211189,Cc1cccc(OCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1,0,0.13138267,21187 -211202,CC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.32918575,8405 -211203,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2ccccc2OC)C1=O,0,0.45313603,4250 -211211,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccccc2F)c1C#N,0,0.06511456,23899 -211214,CCC(C)(C)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.068339735,23857 -211224,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C,0,0.28441477,10740 -211225,CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.111719355,22349 -211229,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1,0,0.145878,20261 -211242,Cc1cc(C)n(CC(C)NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)n1,0,0.22862011,14343 -211252,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccccc1,0,0.13732126,20812 -211253,COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(=O)O)c1,0,0.15832174,19382 -211265,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.20127551,16253 -211274,O=C(NC1CCCC1)C1CC(=O)N(c2ccccc2)C1,0,0.1194387,21951 -211279,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.11553426,22154 -211288,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.29199305,10329 -211292,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,0,0.14593785,20256 -211301,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,0,0.2336468,13987 -211306,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cc2ccccc2o1,0,0.57087183,2067 -211325,CCc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.113842234,22245 -211334,CCOc1ccc2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1,0,0.3145886,9094 -211341,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.15217566,19837 -211344,Cc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1,0,0.32867506,8425 -211346,COc1ccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.17929277,17902 -211357,CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n(C)n1,0,0.23172648,14130 -211371,O=C1COc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2N1,0,0.26613313,11809 -211380,C=C(C)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.26382837,11967 -211382,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.24391223,13290 -211388,COC(=O)c1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1C,0,0.2444831,13242 -211395,Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c(N)n1,0,0.19156967,16994 -211399,COc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.13652116,20869 -211400,COc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.14272486,20461 -211427,O=C(N/C(=C\c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.08495363,23425 -211442,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccco1,0,0.15483242,19625 -211448,Cc1sc2ncnc(SCC(=O)NC3CCCC3)c2c1C,0,0.19007568,17100 -211457,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.19842999,16470 -211508,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1,0,0.20834829,15753 -211516,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)c(Cl)c1,0,0.17871745,17942 -211517,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.16748905,18722 -211534,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC,0,0.28596497,10655 -211542,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.093370065,23159 -211544,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)c1,0,0.11225648,22324 -211550,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.0783569,23628 -211556,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.13705923,20825 -211559,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.12663262,21515 -211565,COC(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.10938741,22449 -211597,CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.29817224,9991 -211611,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cccs1,0,0.26662308,11781 -211613,O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.11756254,22045 -211625,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.085343726,23411 -211626,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccnc2)cc1,0,0.17257859,18344 -211661,CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.08071312,23564 -211666,Cc1cc2c(SCC(=O)NC3CCCC3)ncnc2s1,0,0.24078825,13517 -211667,CC1CCCC(C)N1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.2677977,11700 -211668,CCN1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1,0,0.10055542,22877 -211674,CCCCOc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.20731282,15815 -211682,NC(=O)c1nsc(C(=O)N(CCCN2CCOCC2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1N,0,0.24251844,13389 -211711,CCCN[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12,0,0.17949449,17884 -211730,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(N(C)C)cc1,0,0.54818773,2352 -211769,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.18678398,17345 -211774,COc1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.22887537,14324 -211776,O=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1,0,0.18122579,17756 -211778,COc1cccc(Cn2cc(-c3cccc(C(F)(F)F)c3)nn2)c1,0,0.32346344,8673 -211780,CC(C)OCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.066234715,23885 -211798,COc1ccc(/C=C/C(=O)NC(=S)N2CCCCC2)cc1OC,0,0.34096807,7881 -211801,COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)c1,0,0.11986319,21929 -211827,Cc1ccc2cc3cc(C(=O)NCCCN4CC(C)CC(C)C4)oc3nc2c1,0,0.41027817,5463 -211834,CN(C)CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.081755385,23524 -211841,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.3945973,5946 -211842,O=S(=O)(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.16982281,18542 -211853,Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)Nc1ccccc1,0,0.6678898,980 -211862,COc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1,0,0.23044188,14211 -211871,O=C(Nc1ccc(F)c(F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.108569935,22499 -211890,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1,0,0.124412656,21651 -211894,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C,0,0.4853001,3511 -211899,Cc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1,0,0.31701875,8980 -211907,CN1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)CC1,0,0.5129898,2948 -211929,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)CO2,0,0.16978997,18548 -211930,CCCSCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.09956974,22918 -211961,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.17045161,18494 -211966,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.19962007,16385 -211972,COc1ccc(CNC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.11509907,22182 -211981,COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5C)c(=O)c4c3C)CC2)cc1,0,0.17180763,18402 -211983,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Br)cc3C)sc2n1,0,0.530944,2654 -211988,Cc1cccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c1C,0,0.59975314,1695 -211996,Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.34525186,7712 -211998,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C)cn1,0,0.44656503,4418 -211999,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)c[nH]1,0,0.20312458,16115 -212010,COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1OC,0,0.5280602,2703 -212012,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1,0,0.23393881,13974 -212038,COc1ccccc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.41208968,5417 -212044,CCN1CCN(Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1,0,0.41424274,5328 -212053,COc1ccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c(OC)c1,0,0.1287473,21376 -212057,Cc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1F,0,0.14104317,20578 -212095,O=C(CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1,0,0.2129872,15391 -212124,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1cccc(C)c1,0,0.5815348,1924 -212140,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCCCCC1,0,0.31074744,9308 -212147,O=C(NCC1CCCO1)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.06565699,23891 -212155,CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.18619885,17385 -212158,COc1ccc(OC)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.6809588,893 -212170,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1,0,0.10609067,22622 -212203,CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)CC1,0,0.24858187,12978 -212220,COCCNC(=O)c1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccc(Br)cc3c2=O)cc1,0,0.24053009,13534 -212223,COc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1,0,0.20549455,15959 -212230,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.23297663,14032 -212252,O=C(NCC1CCN(Cc2ccccc2F)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.21777573,15075 -212258,Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,0,0.5320759,2630 -212264,N#C/C(=C\c1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1,0,0.4321034,4784 -212273,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1,0,0.30561823,9575 -212275,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccn2)c(C)n(C)c1C,0,0.4187971,5189 -212283,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccccc1Cl,0,0.14916624,20021 -212298,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc([N+](=O)[O-])cc1,0,0.26122585,12132 -212300,Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)sc2n1,0,0.33681768,8048 -212312,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccc2)CC1C,0,0.3216856,8749 -212325,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCc2ccccc2C1,0,0.56775844,2112 -212331,O=C(NCc1ccccc1Cl)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.27348524,11385 -212333,NC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1,0,0.64136153,1249 -212348,COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10516306,22666 -212361,CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c1ccccc1,0,0.21483137,15282 -212381,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC)CC1,0,0.5390142,2512 -212388,CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.43264672,4767 -212426,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N(C)c3ccccc3)ccc12,0,0.46856487,3912 -212437,COc1cccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)c1,0,0.21733695,15102 -212443,Cc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1C,0,0.3262533,8543 -212473,CC(C)OCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.18083096,17788 -212476,COc1ccc(CNC(=O)OCc2nccnc2C(=O)Nc2ccc(Br)cn2)cc1,0,0.3037976,9672 -212483,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc3c2=O)cc1OC,0,0.111219645,22382 -212485,CCCN(CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.23005904,14251 -212497,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.16406146,18964 -212503,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21,0,0.22927578,14292 -212514,CC1=C(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)SCCO1,0,0.12899102,21351 -212525,CCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.38972846,6117 -212535,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17327504,18298 -212537,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1,0,0.26788333,11694 -212541,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.26278773,12031 -212543,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.28837535,10532 -212582,CCc1ccc2oc(C(=O)Nc3nonc3CC)c(C)c2c1,0,0.49791625,3237 -212583,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc(OC(F)(F)F)cc1,0,0.1727591,18329 -212585,COc1ccccc1NC(=O)C1CCCN(c2cnccn2)C1,0,0.17742741,18027 -212586,CCOc1cccc(C(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)c1,0,0.19583389,16668 -212599,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.24370039,13306 -212607,O=C(NCc1ccccn1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.14120445,20570 -212612,O=C(NCc1ccc(Cl)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.15732698,19447 -212615,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1,0,0.23376937,13981 -212618,COc1cccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.1086452,22497 -212643,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1,0,0.09833839,22977 -212658,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1,0,0.043532617,24083 -212680,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O,0,0.24882182,12962 -212690,CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.12550817,21581 -212693,COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1,0,0.29495046,10178 -212708,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.113332964,22272 -212725,COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)CC2)cc1,0,0.49062246,3396 -212729,COc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4229915,5062 -212762,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.18563274,17420 -212765,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.17877077,17936 -212772,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1C,0,0.20665538,15866 -212777,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.24347459,13320 -212785,CC(C)N(CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)Cc1ccccc1,0,0.20641114,15881 -212809,COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.099854074,22909 -212811,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC(C)CC(C)C3)o2)cc1,0,0.17740873,18031 -212825,O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccc(Cl)cc1,0,0.14844082,20070 -212837,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OC,0,0.47512513,3759 -212842,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.4421631,4523 -212848,CCc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCOCC3)nn2)c1C,0,0.21122974,15537 -212874,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3Br)o2)cc1,0,0.20869552,15724 -212880,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.22845514,14356 -212886,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.29517484,10166 -212891,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1,0,0.033687174,24109 -212893,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.27213237,11452 -212895,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.14812446,20089 -212896,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1,0,0.20375231,16081 -212915,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1cccc(F)c1,0,0.12033038,21900 -212931,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.22754113,14410 -212955,CC1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1,0,0.1317325,21162 -212983,Cc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.5077882,3041 -212995,COc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c(OC)c1,0,0.25022078,12865 -213025,Cc1ccc(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1,0,0.16594423,18825 -213026,CN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.15570216,19559 -213037,Cn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.5085274,3027 -213042,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.30903628,9400 -213043,Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.37223014,6708 -213046,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)OCC(=O)N2,0,0.3258488,8558 -213047,CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.29555863,10147 -213050,CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.33636862,8069 -213052,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.18215078,17679 -213063,CCC(C(=O)N1CCOCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.50347733,3132 -213079,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)c1,0,0.27556354,11262 -213082,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1OC,0,0.23556048,13869 -213086,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.35482943,7348 -213089,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1,0,0.40405443,5642 -213097,Cc1nn(C(C)C(=O)NC2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.27235213,11446 -213102,CCOc1ccc(CCNC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1OCC,0,0.115476735,22159 -213126,CCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cc(OC)ccc1OC,0,0.67988807,899 -213141,COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3F)no2)cc1,0,0.35198572,7458 -213142,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(Cl)ccc21)NCC1CCCO1,0,0.24497296,13210 -213150,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.12696095,21497 -213152,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.64311945,1222 -213162,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.56250674,2163 -213184,Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)N1CCOCC1)c(=O)n2C,0,0.11018887,22418 -213187,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,1,0.14716318,20162 -213189,O=C(NCc1ccc(Cl)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.13391027,21017 -213198,Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.14345221,20423 -213203,CCN(CC)Cc1c(C(=O)N/N=C/c2c(Cl)cccc2Cl)nnn1-c1nonc1N,0,0.39456922,5947 -213212,Cc1cc(-c2ccc(C)c(S(=O)(=O)NC(C)Cc3ccco3)c2)on1,0,0.24803796,13016 -213220,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)CC(C)O2,0,0.12351067,21711 -213221,Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C,0,0.20758842,15801 -213243,CCN(CC)c1ccc(C=NCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.2812474,10932 -213283,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,0,0.22904302,14312 -213287,CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1,0,0.29796463,10005 -213291,CC(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.15163605,19862 -213300,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c(OC)c1,0,0.3689013,6834 -213344,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.314252,9122 -213346,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.056838885,24004 -213356,COc1ccc(-c2noc(N3CCC(C(=O)NC(C)c4ccccc4)CC3)n2)cc1,0,0.17248446,18354 -213357,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Cl)cc1,0,0.1712811,18446 -213358,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1,0,0.6417638,1245 -213368,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.20792241,15772 -213369,CCOc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OC,0,0.16921867,18591 -213381,COc1ccccc1N1CCN(C(=O)c2onc(C)c2Cl)CC1,0,0.364278,7007 -213382,CCCCN(C)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.13168766,21168 -213386,Cc1ccc(CNC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.17048076,18491 -213399,CCCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1,0,0.40963808,5490 -213402,Cc1nnc(N2CCCC(C(=O)NCc3ccccc3F)C2)c2nn(-c3ccccc3)c(C)c12,0,0.1767564,18088 -213414,CCC(C)n1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12,0,0.09223873,23187 -213415,COc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12,0,0.25117078,12802 -213440,COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2)c1,0,0.3301823,8360 -213445,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.31602153,9025 -213453,COc1ccccc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1,0,0.11887377,21976 -213459,CCOCCCN(C)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.20846939,15745 -213469,COc1cccc(CNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.31352055,9152 -213505,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc(F)cc2)cc1,0,0.27453864,11327 -213507,COc1cccc(OC)c1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C,0,0.29741666,10040 -213513,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,0,0.42694345,4940 -213521,CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c1,0,0.36029103,7150 -213524,COc1cccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn34)CC2)c1,0,0.15816323,19386 -213537,CC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1,0,0.41693687,5243 -213540,CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c1,0,0.55230296,2297 -213542,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1,0,0.074664585,23730 -213560,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1OC,0,0.16883606,18617 -213568,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.10741672,22553 -213572,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccs2)cc1,0,0.2468294,13089 -213576,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.2011136,16269 -213578,Cc1ccc(C(=O)NC(=O)CSc2nncn2C)cc1,0,0.14229935,20494 -213594,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.22445616,14622 -213605,COc1ccccc1NS(=O)(=O)c1cn(C)cn1,0,0.24499612,13207 -213610,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)O)CC3)c21,0,0.17052415,18488 -213624,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCCC3)CC2)cc1,0,0.13014324,21286 -213627,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.18038404,17809 -213635,CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)CC1,0,0.069530964,23830 -213642,CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21,0,0.25865006,12304 -213656,CCOc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)cc1,0,0.13666965,20856 -213664,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)cc1,0,0.15593134,19543 -213684,CC1CN(c2nc3ccccc3nc2SCC(=O)Nc2ccc(F)cc2)CC(C)O1,0,0.29226175,10319 -213690,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC)c(C)o2)c1,0,0.15315834,19758 -213693,COc1cccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)c1OC,0,0.15376228,19708 -213699,O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.12782264,21437 -213733,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCC2(CC1)OCCO2)CCCC3=O,0,0.20592484,15922 -213739,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.5012005,3175 -213742,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)c1,0,0.20189108,16213 -213756,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1,0,0.7260264,583 -213759,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1,0,0.3543173,7365 -213762,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1,0,0.19707403,16573 -213764,CC1CCCCN1CCCNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.1839226,17543 -213765,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12733653,21467 -213766,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc(Br)cn2)no1,0,0.163479,19000 -213767,CC(C)n1cc(NC(=O)COc2ccccc2Cl)cn1,0,0.22710797,14436 -213780,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)n1,0,0.35662776,7282 -213781,Cc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)s2)ccc1=O,0,0.2753535,11271 -213787,Cc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29361942,10262 -213806,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(C)c3C)ccc21,0,0.3143032,9118 -213809,COc1ccc(OC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.060463343,23969 -213849,CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.07807029,23641 -213869,CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.17598206,18131 -213871,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1,0,0.07390048,23744 -213877,COc1ncccc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.19613914,16639 -213884,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NC1CCCC1,0,0.06221693,23941 -213892,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2)CC1,0,0.21400252,15326 -213946,CCC(C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1,0,0.14669368,20200 -213956,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1Cl,0,0.239999,13557 -213959,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cn1C,0,0.11423611,22226 -213965,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1,0,0.18240918,17656 -213975,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCSCC1,0,0.13075313,21235 -214002,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ocnc2C)cc1,0,0.41808534,5206 -214005,CCN(CC1CCCO1)C(=O)C1CCN(C2CCN(Cc3ccccc3C)CC2)CC1,0,0.23566283,13859 -214019,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1,0,0.111270934,22379 -214038,COc1cccc(CN2CC(C(=O)NC3CCC3)CCC2=O)c1,0,0.1008587,22862 -214041,N/C(=N\OC(=O)CSc1ccccc1)c1ccncc1,0,0.2610658,12140 -214042,COC(=O)Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.201012,16275 -214058,COc1cccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,0,0.19745071,16545 -214088,CN(c1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.26552987,11858 -214091,Cn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.16523203,18876 -214094,CC1=C(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)OCCO1,0,0.5111024,2972 -214095,COc1ccccc1CN1CC(C(=O)NCCN2CCNC2=O)CCC1=O,0,0.10227292,22806 -214101,CCN(Cc1cnn(C)c1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.37954572,6474 -214102,CC(C)Cc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)on1,0,0.08107993,23544 -214112,COc1ccc(N2CCN(C(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1,0,0.29846248,9970 -214121,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2)CC1,0,0.18134373,17743 -214158,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1Cl,0,0.07183526,23795 -214163,CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.22383712,14657 -214172,Cc1cccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)c1,0,0.22594905,14510 -214192,O=C(NC1CCOCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,1,0.104008116,22713 -214221,CCC1CCCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.28124303,10935 -214226,O=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12,0,0.4218068,5100 -214231,COc1ccc(C)cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.1300095,21294 -214239,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)Cc3ccccc3)c21,0,0.347096,7634 -214251,C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)on1,0,0.13798732,20769 -214266,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CN2CCCCC2=O)c1,0,0.15073442,19906 -214270,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,0,0.46969983,3884 -214280,O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.12964661,21313 -214310,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.20977235,15638 -214321,CCc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)s1,0,0.2066575,15864 -214351,COc1cc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC,0,0.37000266,6789 -214356,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1,0,0.33239555,8265 -214364,COc1ccc(CCN2CC(C(=O)N(C)Cc3ccccc3OC)CCC2=O)cc1,0,0.10325805,22759 -214376,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1ccccc1F,0,0.3992427,5783 -214393,COCCc1nc2ccc(C(=O)N3CCCC(CCCO)C3)cc2o1,0,0.17727883,18039 -214397,Cc1noc(C)c1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.2897071,10443 -214405,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1,0,0.24443756,13244 -214414,COc1cccc(CN2CC(C(=O)NCCOc3ccccc3F)CCC2=O)c1,0,0.119687244,21940 -214428,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCN2CCCC2=O)c1,0,0.08223849,23508 -214433,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2=NNC(=O)CC2)cc1,0,0.31022143,9332 -214452,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.13822389,20753 -214463,CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(C)nc3)on2)c1C,0,0.24645922,13115 -214471,O=C(NCc1ccccc1)/C(=C\c1ccc(O)cc1)NC(=O)c1ccco1,0,0.28385174,10777 -214476,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccn1,0,0.4720957,3832 -214477,COc1ccc(CCC(=O)N2CCCC(Nc3ccccc3)C2)cc1OC,0,0.17757829,18018 -214480,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)cc1,0,0.11385581,22242 -214481,CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C,0,0.3027225,9735 -214509,Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)c1C,0,0.43779474,4630 -214510,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cc1,0,0.18156078,17722 -214523,CCn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cn1,0,0.15940839,19318 -214524,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)CC1,0,0.098969266,22944 -214526,Cc1csc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1,0,0.190165,17093 -214546,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC(C)(C)N2CCOCC2)cc1C,0,0.11159225,22357 -214566,O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.065662734,23890 -214567,Cc1nc(C(C)NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c(C)s1,0,0.37802133,6513 -214590,CCOC(=O)Cn1nc(NC(=O)COc2ccc(F)cc2)cc1C,0,0.18374237,17553 -214644,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C(C)c3ccon3)cc2)CC1,0,0.069788985,23823 -214653,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1,0,0.12816632,21415 -214672,CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.27405474,11359 -214681,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2)CC1,0,0.1990682,16426 -214693,CSc1ccccc1OCc1cc(C(=O)NCc2cnc(C)cn2)no1,0,0.27063167,11545 -214706,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccco2)C1,0,0.2555691,12496 -214720,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cn1,0,0.16008827,19266 -214734,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)nc12,0,0.29220486,10320 -214742,CCc1ccc(CN2CCCC(C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1,0,0.6116393,1548 -214750,Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.072225265,23784 -214757,O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.19864161,16455 -214776,COc1ccc(N2CCN(C3CCCN(C(=O)CN4CCCC4=O)C3)CC2)cc1,0,0.08591111,23398 -214782,CC(C)c1cc(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)on1,0,0.3602329,7154 -214783,COc1cccc(CCC(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.13932696,20688 -214785,O=C(NCCc1cn[nH]c1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.05120033,24047 -214791,O=C(NCCN1CCNC1=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.07618038,23689 -214801,C[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1,0,0.2222891,14770 -214809,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.25416148,12599 -214810,O=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1,0,0.14714766,20164 -214818,O=C1CCNCCN1[C@H](CO)c1ccccc1,0,0.22216137,14776 -214821,O=S1(=O)CCOCCCN1Cc1ccccc1,0,0.19683775,16589 -214824,Cc1ccc(-n2cc(CCCCCCCCC(=O)O)nn2)cc1,0,0.16345096,19002 -214831,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.20751956,15805 -214835,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1Cl,0,0.32565334,8563 -214858,O=S1(=O)CCOCCN1Cc1ccccc1,0,0.1971823,16565 -214868,CCOC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.50566095,3085 -214869,Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.13464141,20981 -214874,CC(C)n1cnc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21,0,0.6443097,1211 -214877,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.19460505,16749 -214882,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2N1,0,0.1347932,20973 -214902,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=N)N21,0,0.28097492,10944 -214915,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCCCC4)cc3N(C)C2=O)c1,0,0.6588751,1066 -214921,Cc1cc(OCC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.27897406,11051 -214925,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Cl,0,0.3050212,9607 -214937,NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.31845033,8913 -214941,O=C(NCc1ccncc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.12895876,21353 -214942,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.30214322,9774 -214943,CCOc1ccccc1NC(=O)CSc1n[nH]c(N)n1,0,0.18985048,17121 -214950,Cc1cccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c1C,0,0.25657216,12430 -214952,COc1ccc(NC(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)cc1,0,0.10385156,22724 -214970,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc3c(c1)NC(=O)CC(=O)N3)CCO2,0,0.5213176,2810 -214994,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.37392765,6648 -214995,O=C(COc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1,0,0.15993115,19282 -214996,N/C(=N\OC(=O)CCC1CCCC1)c1ccc(Br)cc1,0,0.2567245,12426 -215004,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.15072565,19908 -215007,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.23415248,13956 -215009,COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC,1,0.0940497,23134 -215013,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.13712376,20822 -215014,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)c1C,0,0.2709117,11528 -215019,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)Nc1ccccc1C(=O)O,0,0.08911818,23308 -215055,COc1cc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)cc(OC)c1OC,0,0.14340153,20428 -215063,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)oc12,0,0.49061203,3397 -215078,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1,0,0.13297889,21073 -215088,Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.27448553,11331 -215098,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(Br)cc1,0,0.15035726,19936 -215120,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1,0,0.08982974,23280 -215124,Cn1c(=O)c2sc3c(c2n(CC(=O)Nc2ccccc2)c1=O)COC(C)(C)C3,0,0.16158848,19172 -215129,COc1cccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.09659824,23046 -215131,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.11356696,22261 -215142,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1OC,0,0.17169724,18408 -215151,O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.12502861,21612 -215165,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1,0,0.20982422,15636 -215174,Cc1cc(=O)oc2cc(OCC(=O)N(C)C3CCS(=O)(=O)C3)c(Cl)cc12,0,0.30388105,9665 -215187,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)Nc3ccc(N4CCC(C)CC4)cc3)ccc12,0,0.16571893,18835 -215188,CCC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.15464492,19638 -215213,O=C(c1cccc(Oc2ccccc2)c1)N1CCOCC1,0,0.22964406,14275 -215214,Cn1nccc1C(=O)Nc1nnc(C2CC2)s1,0,0.19968656,16377 -215239,O=C(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1,0,0.29316,10279 -215263,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1Cl,0,0.09600252,23061 -215300,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3ccccc3c2)c1,0,0.24841912,12987 -215306,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)c(OC)c1,0,0.16068439,19223 -215313,Cc1cccc(-c2nc(CN3CCN(C(=O)C4CCCO4)CC3)cs2)c1,0,0.14698443,20179 -215320,CCc1ccc(C(=O)N2CCCN(C)CC2)s1,0,0.25333557,12664 -215325,Cn1ncc(Cl)c1C(=O)NC1CCCC1,0,0.24209039,13408 -215341,Cc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.19750834,16539 -215363,Cc1cc(C(=O)NNC(=O)/C=C/c2ccccc2Cl)c(C)o1,0,0.6813389,887 -215390,CCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1,0,0.22474927,14595 -215430,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.21721385,15109 -215439,CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.30780718,9453 -215441,CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.7161618,640 -215451,CCOc1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.33365688,8198 -215454,CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.27526638,11280 -215460,O=S(=O)(c1cccc2nonc12)N1CCCCC1,0,0.13635656,20879 -215516,O=C(c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13789357,20778 -215536,O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1,0,0.22894952,14318 -215540,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.4138048,5344 -215543,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.35042363,7510 -215576,N#Cc1ccc(-c2ccc(OCC(=O)Nc3cccnc3)cc2)cc1,0,0.37077966,6763 -215591,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2,0,0.4753013,3757 -215596,O=C(COc1ccccc1Cl)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccccc1Cl,0,0.15158355,19868 -215598,O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1,0,0.22488824,14581 -215612,Cc1ccccc1NC(=S)NC(=O)COc1ccccc1C,0,0.3349747,8140 -215651,CCn1ccc(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.18151426,17727 -215665,CSc1ccccc1NS(=O)(=O)c1cccc2nonc12,0,0.36901447,6830 -215669,COc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16622475,18803 -215689,Cn1nccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.13314769,21058 -215692,COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1,0,0.20270085,16150 -215699,COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1C#N,0,0.28655913,10616 -215712,O=C(NN1CC(C(=O)OCc2ccccc2F)CC1=O)c1ccccc1,0,0.09671067,23042 -215732,CCCC(C)CO,0,0.31525528,9060 -215735,O=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1,0,0.26680917,11772 -215739,CCCCCCCCc1ccc(O)cc1,0,0.39072216,6078 -215749,CC(C)c1ccc(NC2CCCN(C(=O)CCn3cnnn3)C2)cc1,0,0.16433935,18943 -215752,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.117506176,22049 -215753,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCCC1,0,0.10371166,22730 -215764,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc12,0,0.30878013,9412 -215768,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCCCC1,0,0.09766755,23002 -215782,CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.105659716,22640 -215811,CCc1sc(C(=O)N2CCCN(C)CC2)cc1Br,0,0.27642584,11215 -215812,CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.15168278,19858 -215823,O=C(Nc1ccnn1C1CCN(C(=O)Cc2cccc(Cl)c2)CC1)C1CC1,0,0.14104311,20579 -215830,Cc1nnc(SCC(=O)NC2CCCC2)n1C(C)C,0,0.105581634,22643 -215834,COc1cccc(C(=O)NCC2CCCN(C(=O)c3ccc(C=O)cc3)C2)c1OC,0,0.26937333,11605 -215844,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.12028077,21906 -215846,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.09733569,23016 -215863,COc1ccc(CCN2CC(C(=O)N3CCSCC3)CCC2=O)cc1,0,0.10461338,22684 -215864,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.41976017,5164 -215903,CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1,0,0.21543708,15233 -215922,Cc1ccc(OCCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.29259783,10303 -215927,CCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.07767955,23648 -215950,COc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1OC,0,0.12003457,21922 -215952,Cc1cccc(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.2273488,14421 -215968,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.12252817,21770 -215969,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCOCC1,0,0.38882023,6146 -216003,O=C(Cc1ccsc1)NNC(=O)c1cccc(Cl)c1,0,0.23032776,14218 -216004,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1,0,0.07623546,23687 -216021,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccco2)cc1,0,0.26853505,11659 -216046,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1,0,0.5391117,2511 -216055,CCCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21,0,0.44067815,4565 -216079,COC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)N=C1C,1,0.36738265,6882 -216080,COC(=O)/C=C1/SC(=NC(=O)c2cccc([N+](=O)[O-])c2)NC1=O,0,0.43950063,4588 -216085,CC(C)(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n[nH]1,0,0.6286444,1379 -216087,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1,0,0.36469498,6996 -216093,CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n[nH]1,0,0.774989,355 -216100,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1[nH]ncc1Br,0,0.6383106,1278 -216109,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccnc1,0,0.39572677,5910 -216118,CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.5546501,2258 -216152,O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccco1,0,0.21537821,15239 -216160,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc(C(=O)O)cc1,0,0.24788289,13025 -216177,CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1,0,0.46161255,4065 -216178,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CN1CCOCC1,0,0.5111835,2971 -216188,Cc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.51664716,2891 -216195,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.2096291,15649 -216198,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.110811934,22393 -216220,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.104556985,22687 -216235,O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(F)cc1,0,0.24130191,13477 -216240,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1,0,0.43246177,4776 -216245,CCCCC(CC)C(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.17875387,17937 -216250,O=S(=O)(c1ccccc1)C1(C2CC(c3ccccc3)=NO2)CC(O)C1,0,0.39396232,5974 -216259,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1,0,0.3008151,9848 -216273,C/C(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)=N\NC(=O)c1ccccn1,0,0.25138935,12790 -216275,CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.65975654,1060 -216282,CC1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1,0,0.11736056,22056 -216289,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccc(Cl)cc3)no2)(C(=O)O)CC1,0,0.20820908,15757 -216295,O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.13831066,20748 -216297,CCOc1cc(C(=O)N2CCC(CC3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC,0,0.36730722,6885 -216323,COc1cc(C(=O)COC(=O)c2cnc(C)cn2)ccc1OC(F)F,0,0.1936445,16829 -216331,Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)nc1,0,0.7146477,652 -216333,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CCOc1ccccc1,0,0.1894058,17153 -216353,CSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.09947677,22923 -216362,Cc1ccnc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.14614116,20234 -216368,CC12CCC(=O)N1C(C(=O)Nc1cccc(F)c1)CS2,0,0.07310093,23769 -216380,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C,0,0.3057063,9572 -216383,COc1ccc(NC2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1,0,0.2121451,15461 -216422,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)c1C,0,0.20040816,16319 -216426,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ncccc3C)cc2)CC1,0,0.12440873,21652 -216436,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccco2)cc1OCC,0,0.17834051,17970 -216439,COc1cccc(CNC(=O)CCNC(=O)c2ccccc2OC)c1,0,0.15522361,19592 -216442,O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccccc1,0,0.20202151,16198 -216446,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N(C)C)cc1,0,0.43754983,4636 -216457,COC(=O)c1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)cc1,0,0.39344317,5984 -216470,Cc1nnc(NC(=O)c2oc3ccccc3c2C)s1,0,0.4088137,5509 -216490,Cc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.1845211,17505 -216550,O=C(NCCOc1ccccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.45754835,4140 -216552,Cc1cccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1,0,0.23009709,14244 -216553,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)c1C,0,0.3214349,8764 -216571,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.20515324,15971 -216581,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)noc2C)cc1,0,0.23035617,14216 -216643,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(Cl)c(C)c2)CC1,1,0.28921846,10480 -216654,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1,0,0.3343534,8167 -216666,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Cl,0,0.19984983,16361 -216674,Cc1ccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.36482722,6986 -216675,COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1,0,0.19990712,16354 -216682,O=C(Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2O)CC1)C1CC1,0,0.27511257,11290 -216688,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC,0,0.31505397,9072 -216701,O=C(CCN1CCCO1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.09043824,23259 -216707,O=C(C1CCC(=O)N(C2CC2)C1)N(CCO)Cc1ccccc1,0,0.096374676,23053 -216710,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.17935193,17897 -216734,CC(=O)C1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.054204598,24032 -216744,CCN(CCN1CCCC1)C(=O)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.12455191,21641 -216749,N#Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.16609097,18811 -216755,O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.24060874,13526 -216759,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1,0,0.15085626,19901 -216771,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)no1,0,0.5998448,1694 -216784,CC(NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(S(N)(=O)=O)cc1,0,0.42505118,4991 -216803,CC(Cc1ccccn1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.1716121,18415 -216809,O=C(c1ccc(Cl)s1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.23433091,13945 -216810,CCCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.09111487,23224 -216812,CSc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1,0,0.17174841,18406 -216837,COc1ccc(NC2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)cc1,0,0.2772535,11168 -216847,O=C(c1ccoc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.22232093,14768 -216852,O=C(c1cccc(-c2ccco2)c1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.2606743,12170 -216855,O=C1CN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CCN1,0,0.25072607,12823 -216857,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2Cl)C1,0,0.09922721,22934 -216860,O=C(CCC1CCN(C(=O)c2cncs2)CC1)Nc1ccccc1,0,0.16716783,18748 -216863,COCCN1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,0,0.0948522,23111 -216878,COc1ccc(OC)c(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.231437,14151 -216880,CC(C)c1ccc(NC2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)cc1,0,0.17702453,18070 -216886,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCSCC1,0,0.1112432,22380 -216888,Cc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.24381536,13294 -216889,COc1cccc(NC(=O)CCC2CCN(C(=O)c3scnc3C)CC2)c1,0,0.18963587,17136 -216897,Cc1cc(Cl)c2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1,0,0.52591294,2732 -216901,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)nc1,0,0.11275331,22304 -216902,COc1cc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)cc(OC)c1,0,0.30759364,9471 -216908,CC(=O)c1cccc(OCc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)no2)c1,0,0.32766002,8472 -216910,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(C)cc(C)c2)CC1,0,0.3478691,7605 -216915,COCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.12892772,21358 -216932,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2Cl)C1,0,0.106510624,22604 -216957,NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-],0,0.19950621,16394 -216968,Cc1ccc(C)c(C(=O)COC(=O)Cn2c(C)csc2=O)c1,0,0.18294756,17616 -216984,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1C,0,0.21245314,15434 -217001,C/C=C/c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1,0,0.44560543,4445 -217012,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(Cl)cc1Cl,0,0.42562675,4972 -217043,Cc1cc(OCc2cc(C(=O)N(C)CCOc3ccccc3)no2)cc(C)c1Cl,0,0.32669985,8512 -217046,CNC(=O)NC(=O)C(OC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.15735525,19444 -217074,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl,0,0.5102345,2995 -217088,O=C(NCc1ccccn1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.24364285,13312 -217094,O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.47174534,3837 -217117,COc1cccc(CN2CC(C(=O)N3CCCCCCC3)CCC2=O)c1,0,0.109051935,22468 -217167,CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n(C)n1,0,0.16004908,19269 -217183,COc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1,0,0.20109166,16271 -217197,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.049618743,24058 -217200,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.27547616,11267 -217228,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,0,0.17700966,18072 -217286,Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCN(C(=O)c2ccco2)CC1,0,0.15553607,19569 -217305,O=C(NCc1ccccc1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1,0,0.27320972,11401 -217326,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.101308756,22844 -217327,Cc1ncoc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.21841502,15040 -217330,Cc1occc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.21034518,15597 -217334,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cccc3cnccc23)no1,0,0.463123,4030 -217343,O=C1CCC(C(=O)N2CCN(c3ccccc3)CC2)CN1CC1CCCCC1,0,0.12276608,21759 -217350,CN(Cc1nccs1)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.058674507,23991 -217368,Cc1cccc2nc(CNC(=O)CC3C(=O)NCCN3Cc3cccc(F)c3)cn12,0,0.1363924,20875 -217384,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)cn1,0,0.20925342,15684 -217387,CCOc1ccccc1-c1nc(CN2CCCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.250285,12858 -217400,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1,0,0.1472014,20159 -217402,Cc1occc1C(=O)NC1CCCN(Cc2ccc(CC(C)C)cc2)C1,0,0.2648666,11894 -217410,Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2cccn12,0,0.19203629,16959 -217430,COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1,0,0.21672644,15145 -217433,CCN1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.18268414,17639 -217445,COc1ccc(O)c(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.33059376,8338 -217450,COc1ccccc1OCC(=O)N1CCCC(N(C)Cc2ccccc2)C1,0,0.10881378,22488 -217452,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)CC1,0,0.21477887,15287 -217460,Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2cccn12,0,0.097580805,23005 -217466,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3ccc(C(C)=O)cc3)c2C)cc1,0,0.41910344,5176 -217490,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1,0,0.12266098,21767 -217491,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c(C)o1,0,0.28624296,10638 -217495,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)Cc3ccccc3)=C2)cc1OC,0,0.18114078,17761 -217496,COc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1C,0,0.20367058,16085 -217497,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2ccc(=O)[nH]n2)cc1,0,0.2207047,14883 -217500,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.08410669,23447 -217516,Cc1ccc(CNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.28962144,10449 -217517,O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2N1,0,0.21855547,15031 -217524,COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1,0,0.26870424,11645 -217533,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1,0,0.16675015,18772 -217536,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1OCc1ccccc1,0,0.63261265,1333 -217540,Cc1ccc(C(=O)COC(=O)Cc2ccccc2)cc1,0,0.17211024,18384 -217565,O=C(Nc1cccnc1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.530473,2665 -217568,COc1ccc(NC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1,0,0.45151293,4297 -217593,COCc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1,0,0.1843266,17517 -217604,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1,0,0.09527433,23095 -217616,COc1ccccc1CC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.297421,10039 -217619,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccs1,0,0.36240554,7083 -217628,COCc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)o1,0,0.41888627,5185 -217640,Cc1ccccc1OCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.28081807,10956 -217648,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1Cl,0,0.46636188,3966 -217676,CSCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.1335236,21038 -217708,O=C(Nc1ccccc1C(=O)N1CCN(CCO)CC1)c1cccc([N+](=O)[O-])c1,0,0.21156476,15512 -217739,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC,0,0.5671404,2121 -217741,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC1,0,0.20527136,15966 -217753,NC(=O)C1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.20662671,15870 -217770,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.26255152,12049 -217790,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2C)cc1,0,0.33914655,7959 -217799,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,0,0.22761777,14404 -217804,CC(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.21947409,14970 -217812,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccsc3)C2)CC1,0,0.17470492,18214 -217833,Cc1ccc(OCc2cc(C(=O)NCc3cnn(-c4cccc(F)c4)c3)no2)cn1,0,0.23194008,14110 -217840,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)s1,0,0.15355924,19726 -217850,Cc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.25595352,12474 -217875,CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1,0,0.51635957,2894 -217913,Cc1nn(C)cc1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.09142601,23214 -217925,N/C(=N\OC(=O)CC1CCCCC1)c1cccc(Br)c1,0,0.2632412,12003 -217932,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(Cl)c(Cl)c1,0,0.50313705,3139 -217981,COCCN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.28085938,10952 -217990,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Cl)cc34)CC2)cc1,0,0.5836236,1890 -218008,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.15379116,19704 -218034,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.10108843,22852 -218045,CN1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.3050489,9605 -218080,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.25285482,12705 -218083,O=C(CNC(=O)c1ccc(Cl)cc1)NC1CCCCC1,1,0.12186657,21806 -218084,O=C(c1noc2c1CCCC2)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.10847764,22502 -218087,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.32320333,8684 -218107,CSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.17871378,17943 -218118,COCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.27261415,11429 -218135,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.3180179,8932 -218137,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.22453284,14611 -218145,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1,0,0.27468666,11316 -218146,CCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1,0,0.13880542,20722 -218153,Cc1ccc(C)c(N2N=C(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CCC2=O)c1,0,0.12750638,21453 -218162,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.26138386,12120 -218168,CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.352322,7443 -218170,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.113861,22241 -218174,COc1ccc2oc(C(=O)N(C)CCOc3ccccc3)c(C)c2c1,0,0.3751494,6614 -218184,COCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12756729,21448 -218199,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2O)CC1,0,0.16547717,18853 -218210,CC1CCN(S(=O)(=O)c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2)CC1,0,0.10516736,22665 -218221,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1OCC,0,0.23721209,13763 -218222,CC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC1CCCCC1C,0,0.116672955,22084 -218226,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.2099066,15627 -218254,CCCc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.181448,17737 -218264,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(Cl)s1)C2=O,0,0.1921829,16946 -218266,Cc1cccc(N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1C,0,0.5694593,2085 -218285,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCCC(C(F)(F)F)C2)CC1,0,0.14568453,20275 -218304,COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)c(OC)c1,0,0.3693217,6817 -218338,Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1,0,0.1644811,18925 -218343,Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(C(C)C)nnc23)cc1,0,0.7090794,693 -218367,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.056418788,24011 -218373,CCCCOc1ccc(C(=O)N(CC)CC(=O)NCc2cccs2)cc1,0,0.140885,20588 -218385,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccc(F)cc1,0,0.11891923,21973 -218401,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](Cc1ccccc1)C(=O)O,0,0.23559381,13867 -218407,CC(C)c1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.5320293,2631 -218408,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccc(C)cc3nc21,0,0.556271,2240 -218418,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)C3c3ccccc3F)ccc2O1,0,0.2816511,10906 -218427,COc1ccc(CCNC(=O)c2c(C)nn(CC(C)C)c2Cl)cc1,0,0.32887793,8417 -218431,COc1ccccc1C(=O)NCCC(=O)Nc1ncccc1O,0,0.2734538,11386 -218439,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(C)cn1,0,0.16729465,18738 -218440,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1,0,0.31092983,9297 -218444,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)nnn2-c2nonc2N)cc1,0,0.50443184,3111 -218474,Cc1cccnc1NC(=O)c1ccc(COc2ccccc2)o1,0,0.24777251,13034 -218488,CCc1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.10085372,22863 -218500,C[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.3398216,7933 -218513,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21,0,0.639242,1269 -218530,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.09222508,23188 -218565,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1,0,0.20123893,16259 -218568,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCCC3=O)ccc12,0,0.09954967,22920 -218575,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.08330618,23467 -218589,Cc1ccc(C)c(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.24176583,13436 -218591,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.061805803,23944 -218593,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc(Cl)nc1)CC2,0,0.49721754,3254 -218594,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12,0,0.28948432,10462 -218606,COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1,0,0.38805965,6176 -218610,COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OC)cc2)CCN(C)C4)cc1,0,0.37134933,6743 -218618,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1,0,0.29182458,10336 -218632,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1CSc1ccccc1,0,0.45040673,4323 -218647,Cc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.43412727,4732 -218655,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCC4CCC(C(=O)O)CC4)ccc23)cc1,0,0.22368456,14668 -218656,CC(C)C[C@@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.3133084,9167 -218681,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1,0,0.19197908,16964 -218704,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)NC)c1C,0,0.1920636,16957 -218707,COc1cccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.11613946,22111 -218711,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(F)c2)c2ccccc21,1,0.08756855,23354 -218719,COc1cc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)cc(OC)c1OC,0,0.8107322,230 -218729,Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2cc(O)ccc12,0,0.07742445,23657 -218765,Cc1cc(C)cc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1,0,0.24650411,13112 -218782,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1cccnc1,0,0.30998042,9351 -218807,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1,0,0.60939276,1579 -218809,CC(C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1,0,0.11199217,22339 -218824,N=C1/C(=C\c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.072797984,23772 -218826,CN(C)Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.6945148,790 -218839,Cc1ccc(-c2c(C(=O)N/N=C/c3c[nH]c4ccccc34)nnn2-c2nonc2N)cc1,0,0.6984066,756 -218876,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)cc1,0,0.13799499,20768 -218877,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(F)cc1,0,0.14236279,20488 -218889,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.41358545,5349 -218901,CC(C)c1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.31927663,8870 -218904,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OC(C)c1ccccc1,0,0.20915823,15698 -218914,CCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccc(C)cc3nc21,0,0.45885947,4108 -218917,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC2(CC1)OCCO2,0,0.3034704,9695 -218919,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.5464262,2375 -218932,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1,1,0.9803703,1 -218951,Nn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccco1,0,0.22743088,14416 -218953,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.22731341,14424 -218957,COc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.18813181,17234 -218963,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1C,0,0.24679063,13093 -218969,CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1OC,0,0.54448575,2404 -218979,Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3cccc4nonc34)c(=O)[nH]c2c1,0,0.3717722,6726 -218984,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1Cl,0,0.21089318,15563 -218992,COc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,0,0.39722762,5847 -218999,COc1cccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1,0,0.2610424,12141 -219000,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c(Cl)c1,0,0.40015608,5752 -219008,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.15231858,19828 -219012,O=C(O)CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S,0,0.4235049,5040 -219013,Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-],0,0.42250496,5074 -219019,CC(=O)NCCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1,0,0.22864704,14341 -219026,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.15544209,19575 -219029,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3(N(C)C)CCCCC3)cc2)cc1,0,0.3353062,8116 -219037,O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1,0,0.17893183,17923 -219045,Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.16293688,19045 -219047,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)cc1,0,0.6221939,1445 -219053,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1,0,0.3121701,9232 -219054,CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1,0,0.515201,2912 -219076,O=C(NC1CC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.11516947,22178 -219078,Cc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.3057888,9568 -219110,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2O)c1,0,0.64303946,1224 -219125,Cc1c(OCC(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCC3,0,0.20725353,15823 -219139,CCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(Cl)cc2)s1,0,0.13188568,21150 -219140,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.13734227,20809 -219149,CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,0,0.05644744,24010 -219157,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)cc1,0,0.57136554,2055 -219159,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3OCC)nnn2-c2nonc2N)cc1,0,0.35891944,7208 -219181,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2ccccc2C1,0,0.6189867,1471 -219184,CCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.22317146,14702 -219195,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3,0,0.17839698,17968 -219197,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccc4)c12)OC(C)(C)CC3,0,0.28390443,10772 -219226,CCOc1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.113273434,22275 -219231,COc1ccccc1-c1noc2ncnc(Nc3cccc(C)c3C)c12,0,0.4843165,3537 -219235,COc1ccccc1-c1noc2ncnc(Nc3ccccc3C)c12,0,0.6169239,1490 -219238,COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3cccc(C)c3)CC2)cc1OC,0,0.24489658,13218 -219252,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)n[nH]1,0,0.19485481,16728 -219253,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2N)n[nH]1,0,0.21117733,15541 -219257,CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)cc1,0,0.12860702,21383 -219265,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1,0,0.25932226,12253 -219272,CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)ccc12,0,0.18158264,17719 -219280,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1,0,0.47904566,3675 -219291,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)c1C,0,0.6068335,1605 -219316,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccn1,0,0.133805,21023 -219318,CCOc1ccc(C(C)NC(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.29066283,10393 -219330,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1,0,0.16173293,19155 -219343,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.20588672,15927 -219363,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.39634913,5889 -219368,O=C(NCC(c1cccs1)N1CCOCC1)c1cccnc1,0,0.20449151,16028 -219373,CC1(C)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.09853336,22966 -219377,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(=O)NCC1CCCO1)n2CC,0,0.11666567,22086 -219379,CCc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.13011627,21288 -219390,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(O)cc1,0,0.66979855,965 -219393,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.0688173,23847 -219403,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1ccc(C)cc1,0,0.24919137,12932 -219427,CCC(=O)N(C(=O)CC)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.21021813,15606 -219433,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.078479506,23623 -219435,COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)cc1OC,0,0.14783747,20111 -219448,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1cccnc1,0,0.18995462,17110 -219453,COC(C[C@@H]1O[C@@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.22540326,14547 -219463,Cn1cccc1/C=N/NC(=O)c1cccs1,0,0.41498145,5303 -219471,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.1849467,17475 -219479,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.13855018,20732 -219496,CCCCCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.10055189,22878 -219498,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCC1,0,0.1494114,20010 -219504,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1OC,0,0.22261214,14740 -219505,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.2056314,15945 -219510,CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1,0,0.2013677,16245 -219514,Cc1cc(C)n(CC(=O)NNC(=O)CCCOc2ccc(Cl)c(C)c2)n1,0,0.13777186,20785 -219527,COc1ccc(NC(=O)CCCC(=O)OCC(=O)c2cccc(OC)c2)cc1,0,0.1331676,21057 -219538,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.39476538,5939 -219542,CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1,0,0.32634056,8537 -219544,O=C(O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.11944553,21950 -219568,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.26095223,12148 -219577,CCOc1ccccc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.51986575,2839 -219580,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c(OC)c1OC,0,0.2942051,10223 -219590,CCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.22731869,14423 -219596,CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.30342022,9697 -219612,Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3cccnc3)cc2)cc1C,0,0.5494582,2331 -219619,O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)Nc1ccccc1,0,0.33952916,7943 -219636,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,0,0.19127607,17014 -219655,CCn1ncc(Br)c1C(=O)Nc1cc(C)on1,0,0.3830104,6362 -219659,Cc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1,0,0.72537583,589 -219672,Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1,0,0.22468728,14599 -219683,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.30593735,9558 -219703,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc1,0,0.14705212,20171 -219709,CC(SCC(=O)Nc1ccccc1)c1nc2ccccc2c(=O)[nH]1,0,0.20698339,15843 -219721,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl,0,0.15626438,19522 -219724,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.11463766,22207 -219733,Cn1cc(Br)c(C(=O)N2CCCCCC2)n1,0,0.21209256,15470 -219735,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.12895426,21354 -219755,COc1ccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)cc1,0,0.45842144,4118 -219758,Cn1cc(C(=O)NS(=O)(=O)Nc2ccc(Br)cc2)c2ccccc21,0,0.32538453,8577 -219761,Cc1cc(OC(C)C(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.4580244,4130 -219766,Cc1c(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3,0,0.2863929,10626 -219776,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,0,0.13987905,20651 -219778,Cc1ccccc1C(=O)N(C)c1ccccc1C(=O)NCc1ccccc1,0,0.29675502,10072 -219791,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F,0,0.1644486,18928 -219799,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.13664122,20860 -219802,COc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.28362226,10793 -219805,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2cccnc2)cc1,0,0.38977897,6114 -219806,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(O)c1)c1cc2ccccc2o1,0,0.2477231,13039 -219818,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1C,0,0.30851507,9425 -219847,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCN(CCO)CC3)c2C(N)=O)CO1,0,0.15532231,19585 -219852,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCOCC3)c2C#N)CO1,0,0.21629307,15170 -219858,COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C1=O,0,0.25163734,12780 -219859,COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O,0,0.260931,12149 -219868,COc1cccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)c1,0,0.1976344,16523 -219876,Cc1ccsc1CN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.20988722,15628 -219878,O=C(COc1ccc(Br)cc1)NCCNC(=O)c1ccccn1,0,0.11176917,22347 -219879,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.20581318,15935 -219892,Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1,0,0.38327327,6349 -219899,COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C,0,0.25456834,12561 -219902,Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.17681172,18082 -219934,COCc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N,0,0.22541575,14545 -219948,Cc1cc(OCC(=O)Nc2ccccc2C(N)=O)c2c(C)cc(=O)oc2c1,0,0.30502078,9608 -219953,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(N)=O)CC3)c12,0,0.113415346,22268 -219954,CCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.07255157,23778 -219974,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.076863535,23674 -219985,COc1cccc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.20836446,15752 -220008,COc1cc(/C=N/NC(=O)CNC(=O)c2ccncc2)ccc1OC(C)=O,0,0.22911276,14307 -220030,CCOc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)c2ccco2)c1,0,0.48718238,3467 -220040,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.31447998,9104 -220048,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2,0,0.15956554,19302 -220053,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccnc1,0,0.18737434,17289 -220081,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.14243656,20483 -220083,Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)cc(=O)oc2c1,0,0.29965013,9915 -220089,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.30421007,9647 -220109,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.087530755,23355 -220111,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.1594926,19309 -220133,C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C1CC1,0,0.19611047,16647 -220135,CC(C)c1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.10678882,22590 -220139,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2,0,0.24523877,13183 -220155,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Br)cc1,0,0.7645422,401 -220180,Cc1cccc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1C,0,0.23461202,13924 -220193,COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1,0,0.23873562,13650 -220201,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C,0,0.19574879,16673 -220205,Cn1c(=O)c2c(nc(Cl)n2CCOc2ccccc2)n(C)c1=O,1,0.16987608,18537 -220208,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)CC(NC(C)=O)c1ccccc1,0,0.21497755,15271 -220219,COc1ccc(CC(=O)Nc2ccncc2Cl)cc1,0,0.3140808,9129 -220220,CCN(CC)S(=O)(=O)c1cc(C(=O)N=c2sccn2C)ccc1OC,0,0.24179184,13433 -220224,Cc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.26746252,11725 -220230,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(C)cc1,0,0.14482489,20333 -220240,CCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.47269115,3822 -220277,COc1ccc(Cl)cc1/C=N/NC(=O)c1c(-c2ccccc2)noc1C,0,0.741782,493 -220280,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1Br,0,0.35212705,7452 -220285,CC/C(=N\NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1,0,0.40333003,5664 -220288,COc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.28562823,10674 -220303,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1,0,0.25568628,12487 -220306,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,0,0.34094393,7884 -220312,COc1cc(CCC(=O)Nc2ccncc2Cl)cc(OC)c1OC,0,0.5088866,3017 -220316,COc1ccc(C(CNC(=O)Cc2ccc(Cl)c(Cl)c2)N2CCCCC2)cc1,0,0.43828973,4616 -220317,COc1ccc(CCN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.54113114,2466 -220318,COc1ccc(CC(=O)NCCCSc2ccccc2)cc1OC,0,0.14024825,20631 -220321,COc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)cc1,0,0.3509946,7495 -220322,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1Cl,0,0.11356276,22262 -220328,Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,1,0.66709065,987 -220334,Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1,0,0.70457494,721 -220340,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)c(Cl)cc12,0,0.19914488,16419 -220357,O=C(N/N=C/c1ccco1)c1cc2ccccc2o1,0,0.58354396,1893 -220363,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1OC,0,0.120982595,21863 -220367,CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.114026666,22234 -220373,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccnc1SC,0,0.19722396,16559 -220383,CC1CSC(N(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2)=N1,0,0.4337754,4741 -220386,Cc1cccnc1NC(=O)CCCc1c[nH]c2ccccc12,0,0.2679525,11688 -220417,CCc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.28761843,10563 -220423,CCN(C(=O)C(C)N1C(=O)/C(=C/c2cccs2)SC1=S)C1CCS(=O)(=O)C1,0,0.45447296,4216 -220434,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.15355983,19725 -220438,CC1CCc2c(C(=O)Nc3cccc(-c4nn[nH]n4)c3)csc2C1,0,0.32221836,8725 -220445,Cc1cc(C)cc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c1,0,0.090939514,23231 -220448,COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.24904679,12943 -220450,COc1ccccc1CC(=O)N(Cc1ccccc1)c1ccc(C)cc1,0,0.4695443,3888 -220452,CCOc1ccc(CCNC(=O)CSc2ncn[nH]2)cc1OCC,0,0.09402515,23137 -220454,N#CCSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.18907326,17170 -220463,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1,0,0.32482305,8606 -220469,Cc1ccccc1OCCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09761457,23004 -220470,CN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09518182,23099 -220476,COc1cc(OC)c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl,0,0.19404864,16797 -220488,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.115566656,22151 -220515,COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c(OC)c1,0,0.5368488,2552 -220519,CN(Cc1ccccc1F)C(=O)c1sccc1-c1ccccc1,0,0.34906185,7561 -220525,Cc1ccc(OC(C)C(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])n1,0,0.19378288,16819 -220534,Oc1cc2c(cc1CN1CCc3ccccc3C1)OCO2,0,0.29236814,10313 -220547,CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.051939685,24044 -220559,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1,0,0.24533987,13173 -220565,CC(=O)Nc1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.18581586,17411 -220571,COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31316513,9176 -220590,COc1cccc(CNC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.3315064,8293 -220594,CCC(CC)c1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.12887432,21362 -220600,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1,0,0.23887295,13637 -220601,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1-c1nc2ccccc2s1,0,0.57573944,1987 -220609,O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1N1CCCC1,0,0.3530743,7413 -220616,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCC1CCC(C(=O)O)CC1,0,0.2297529,14265 -220622,CC1c2cc3c(cc2CCN1C(=O)c1cccc(F)c1)OCCCO3,0,0.43577394,4692 -220659,Cc1cccc(C)c1NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.18033521,17811 -220671,COCCN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14070165,20596 -220672,COCCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12565145,21570 -220686,Cn1ccsc1=NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,1,0.5384567,2522 -220687,COc1ccccc1CC(=O)N(Cc1ccccc1)c1cccc(C)c1,0,0.40718582,5556 -220691,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1)C1CC1,0,0.119011454,21968 -220693,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,0,0.29382384,10250 -220712,O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccco1,0,0.29817957,9988 -220728,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1nccs1,0,0.26271856,12035 -220741,CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.15554485,19568 -220795,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12,0,0.30808368,9442 -220799,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.17322242,18301 -220804,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC(O)c3ccccc3)ccc12,0,0.0936266,23150 -220810,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.22681801,14458 -220819,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.20211561,16194 -220826,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CC1,0,0.102706954,22786 -220834,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)N1CCOCC1,0,0.060961027,23958 -220837,O=C(COc1nsnc1N1CCOCC1)Nc1cccc(Cl)c1,0,0.22466204,14603 -220840,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.16106091,19206 -220867,CC(NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.24306417,13344 -220884,CCCc1cc(=O)oc2cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.17511655,18187 -220907,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.19964358,16382 -220913,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)ccc1F,0,0.29403588,10236 -220922,Cn1c(CNC(=O)CNC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.10932385,22452 -220937,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCn1ccnc1,0,0.2745069,11329 -220940,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(O)c1ccccc1,0,0.38565832,6270 -220958,CCC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.24695724,13083 -220968,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.19252512,16909 -220981,CC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.32461286,8618 -220984,COc1ccc(-c2csc3ncnc(N4CCN(c5ccc(OC)cc5)CC4)c23)cc1,0,0.44243872,4516 -220985,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccccc1Cl,0,0.39823702,5821 -220986,COCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O,0,0.18610401,17389 -220991,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1C,0,0.2518282,12770 -221005,CCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.42601472,4963 -221017,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c(C)cc(=O)oc2c1,0,0.3698711,6796 -221018,Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c(C)cc(=O)oc2c1,0,0.17489812,18198 -221037,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.32587114,8557 -221041,O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.4297996,4851 -221051,COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc1,0,0.48305202,3562 -221062,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.2942636,10218 -221088,CCCC(C(=O)Nc1ccc2c(C)cc(=O)oc2c1)c1ccccc1,0,0.31151766,9266 -221093,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(F)cc4s1)(C3)C2,0,0.18795928,17252 -221104,CN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.51050204,2989 -221117,Cn1c(CNC(=O)CCNC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O,0,0.077378154,23660 -221125,O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)NC1C=CS(=O)(=O)C1,0,0.20645157,15879 -221131,Cc1coc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,0,0.1888364,17185 -221147,COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1,0,0.60684556,1604 -221159,O=C(c1sc2ccccc2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.31274125,9194 -221160,O=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)cc1,0,0.23927996,13613 -221175,CCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.29170883,10343 -221183,CCCCOc1ccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.14484142,20331 -221187,COc1ccccc1CN1C(=NC(=O)C2CCCCC2)SC2CS(=O)(=O)CC21,0,0.17928977,17904 -221189,COC(=O)C1CCN(C(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1,0,0.08905948,23310 -221197,CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1,0,0.10372974,22729 -221199,COc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.19071299,17056 -221223,O=C(NNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(Br)c1,0,0.31759632,8949 -221248,COc1ccc2nc(N(Cc3ccccc3)C(=O)CCNC(C)=O)sc2c1,0,0.2660172,11820 -221252,Cc1cc(C)cc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,1,0.1870157,17329 -221267,COC(=O)c1c(NC(=O)C(=O)N2CCCC2)sc2c1CC(C)(C)OC2,0,0.17436685,18233 -221269,COc1ccc(NC(=O)Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCS4)cc1,0,0.30276278,9732 -221280,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.05620147,24013 -221294,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3cccnc3)c(Cl)cc12,0,0.39596525,5902 -221319,CCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.18945202,17150 -221323,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.06947591,23832 -221328,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.18558754,17427 -221329,Cc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.2430514,13346 -221333,Cc1cc(OCC(=O)NCCc2c[nH]c3ccccc23)c2c(C)cc(=O)oc2c1,0,0.4460878,4430 -221339,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.21416995,15322 -221344,O=C(c1cccc(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.29672167,10073 -221346,COc1cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.5270941,2715 -221348,O=C(c1cccc(Cl)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.32333726,8681 -221355,O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cccnc1,0,0.48828948,3442 -221363,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccn2)c1C,0,0.3836873,6329 -221369,CC1CC(C)CN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.08914579,23306 -221372,COc1ccc(CCNC(=O)C2CCC(C(C)(C)C)CC2)cc1OC,0,0.1650007,18888 -221373,COc1cc2ccccc2cc1C(=O)N1CCCC1,0,0.26965967,11595 -221382,Cc1cccc(N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)c1C,0,0.28214708,10882 -221384,Cc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.23053312,14205 -221385,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1ccccc1F,0,0.31675652,8989 -221394,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.15302859,19773 -221412,Cc1ccc(NC(=O)c2cncc(Br)c2)nc1,0,0.35766557,7252 -221416,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC,0,0.3425754,7816 -221425,O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(CCc2ccccn2)CC1,0,0.39412734,5964 -221437,CSCC[C@H](NC(=O)c1cccs1)c1nnc2ccccn12,0,0.1996661,16379 -221440,Cc1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.2776025,11137 -221451,COc1ccc(CN2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1OC,0,0.19206269,16958 -221459,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.08996262,23275 -221467,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCc1ccc(O)cc1,0,0.41665563,5249 -221475,Cc1cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.20746672,15807 -221483,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.123366326,21722 -221485,COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.2628814,12022 -221492,CCCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.21068576,15577 -221495,Cc1c(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c3c(c(=O)oc12)CCC3,0,0.24625756,13128 -221496,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCN1CCOCC1,0,0.2285303,14351 -221527,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(F)cc2F)c(OC)c1,0,0.25299403,12692 -221528,CCc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1,0,0.23719135,13764 -221530,Cc1ccc(C(=O)O)cc1NC(=S)NCCc1ccccc1,0,0.1858647,17403 -221542,CCCNC(=O)N1CCC(Cc2ccccc2)CC1,0,0.13016993,21279 -221548,O=C(NCc1ccccn1)Nc1cccc(F)c1,0,0.17540966,18164 -221553,CCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.34512216,7717 -221559,COc1ccc(/C(C)=N\NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1,0,0.5947462,1754 -221566,C/C(=N\NC(=O)c1ccccc1N)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.51700264,2884 -221572,Cc1ccc(NC(=O)Nn2cnnc2)cc1,0,0.26214743,12070 -221580,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C,0,0.33514473,8126 -221584,CCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.33041883,8349 -221592,CCOC(=O)NN=C1CCC(c2ccccc2)CC1,0,0.41087958,5446 -221602,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl,0,0.4961633,3275 -221607,CN1CCN(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.3241901,8640 -221616,O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1,0,0.2050625,15979 -221620,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.28910103,10490 -221632,Cc1ccc(Cl)cc1NC(=S)Nn1cnnc1,0,0.29691872,10065 -221636,CC(C)(C)c1ccccc1NC(=S)NC1CCCC1,0,0.34434888,7751 -221653,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12,0,0.57516485,1997 -221661,CCOc1cccc(/C=N/NC(=O)C2CCCC2)c1O,1,0.65350413,1130 -221672,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)ccc1O,0,0.63179713,1345 -221673,Cn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)ccc3O)ccc21,0,0.77484363,357 -221723,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC1CC1,0,0.57368666,2016 -221727,COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCCN2CCOCC2)c(OC)c1,0,0.56758726,2114 -221746,C/C(=N\NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)c1cccnc1,0,0.6715845,954 -221759,COCC(=O)N/N=C\c1cccc(OC)c1OC/C=C/c1ccccc1,1,0.6639543,1019 -221781,N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.4184032,5197 -221793,O=C(NN1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.22343472,14688 -221831,CC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1,0,0.41829526,5200 -221842,CC(C)c1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1,0,0.46408874,4010 -221847,CSc1ccccc1NC(=O)c1csc(C)c1,0,0.32525417,8585 -221856,Cc1ccc(C(C)NC(=O)Cc2cccs2)cc1C,0,0.19336374,16852 -221874,COc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.2821205,10883 -221875,O=C(O)Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.2619294,12087 -221889,COc1cccc2cc(C(=O)NCc3ccccc3)c(=N)oc12,0,0.4104165,5461 -221895,Cc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.6046301,1634 -221910,COc1cc(OC)c(C(=O)N/N=C/c2ccoc2)cc1OC,0,0.5725184,2033 -221938,O=C(N/N=C/c1cccc2ccccc12)c1cccc(F)c1,0,0.711411,676 -221948,Cc1cccc(NC(=O)N2CCCCCC2)c1C,0,0.19256319,16905 -221991,CCCc1cc(C(=O)Nc2ccc(Cl)cn2)cs1,0,0.2918443,10334 -222012,Cc1ccc(C)c(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c1,0,0.47677326,3727 -222024,O=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.22788368,14381 -222028,CCOc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.38388383,6323 -222029,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.42709425,4936 -222031,COc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.32438308,8628 -222051,CC(C)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.23816791,13693 -222063,Cc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1,0,0.21975352,14949 -222074,CCc1ccccc1NC(=S)N1CCCCCC1,0,0.15680605,19481 -222078,CC(C)c1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.25954223,12239 -222090,COc1ccc(OC)c(NC(=O)NNS(=O)(=O)c2ccc(C)cc2C)c1,0,0.258041,12348 -222093,Cc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.17418239,18246 -222094,COc1ccc(OC)c(NC(=O)NCc2cccnc2)c1,0,0.15451604,19650 -222097,COc1ccc(Cl)cc1NC(=O)Nc1cnccn1,0,0.21473515,15291 -222105,COc1ccc(NC(=O)NC2CCCc3ccccc32)c(OC)c1,0,0.31758797,8950 -222118,COc1ccc(NC(=S)NCCc2ccccc2)c(C)c1,0,0.2943894,10212 -222150,O=C(Nc1ccccc1Cl)NC1CCCCCCC1,0,0.20028567,16332 -222163,O=C(N/N=C/c1ccoc1)c1cccc([N+](=O)[O-])c1,0,0.44931132,4348 -222179,S=C(Nc1cccc(Cl)c1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.41349176,5354 -222182,O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc2ccccc12,0,0.24537145,13171 -222185,Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1,0,0.42126036,5121 -222201,COc1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1,0,0.318664,8900 -222203,COc1ccccc1NC(=O)NCCc1ccccc1,0,0.2251035,14568 -222205,CC(=O)Nc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.5332415,2614 -222223,CCCCCCOc1ccc(/C=N/NC(=O)C2CC2)cc1,0,0.4887879,3427 -222238,CC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,0,0.27438086,11342 -222245,Cc1occc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.34533134,7704 -222287,O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.45738176,4147 -222313,Cc1ccc(NC(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)cc1,0,0.20934162,15676 -222314,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.40826842,5522 -222336,CC1CCc2c(sc(NC(=O)c3c([N+](=O)[O-])cnn3C)c2C(N)=O)C1,0,0.39550048,5915 -222358,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1,0,0.53257746,2626 -222386,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccnc1,0,0.38449,6307 -222399,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.42436156,5011 -222424,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1Cl,0,0.41422725,5329 -222435,CC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)Nc1ccccc1F,0,0.24514061,13191 -222442,CCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1,0,0.3720579,6711 -222459,Cc1cccc(-c2oc3ccccc3c2-c2ccc3c(c2)OCO3)c1,0,0.7931799,293 -222471,CNC(C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1,1,0.58967036,1821 -222483,CC(C)(O)c1[nH]c2cc(C(F)(F)F)ccc2c1C(C)(C)O,0,0.47415477,3786 -222493,COc1ccc(CN2CCC(=O)N(CCO)CC2)cc1OC,0,0.13451907,20988 -222494,Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1835926,17564 -222505,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1,0,0.11535441,22168 -222532,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.14632332,20218 -222544,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCCN1CCOCC1,0,0.24649663,13113 -222552,Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.08293297,23479 -222561,COC(=O)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.244107,13272 -222579,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1,0,0.3296646,8379 -222580,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCC3,0,0.19338575,16848 -222585,CCN1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.8443082,158 -222586,COc1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.1671671,18749 -222588,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc(Cl)cc2Cl)cc1OC,0,0.21295965,15395 -222603,COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.14335838,20429 -222607,C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nnc2ccccc2c1=O,0,0.19306614,16869 -222618,Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3CN3CCCCC3)cc2)c1,0,0.45066625,4316 -222630,Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.1145284,22212 -222635,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.08801208,23343 -222646,Cc1ccccc1COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)c1,0,0.6402485,1262 -222654,CC(/C=N/NC(=O)COc1ccccc1C)=N\NC(=O)COc1ccccc1C,0,0.43103525,4822 -222692,C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.21705307,15120 -222695,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CC3)CC2)cc1,0,0.09727621,23022 -222711,CCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12,0,0.5695873,2083 -222718,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.19444779,16762 -222729,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.15305085,19772 -222759,COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C,0,0.3168071,8987 -222765,CC(C)c1c(C(=O)N/N=C/c2ccccc2OCc2c(F)cccc2Cl)nnn1-c1nonc1N,1,0.66306347,1027 -222770,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)o1,0,0.5055651,3088 -222771,Cc1c(CC(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,0,0.23026565,14227 -222783,O=C(Nc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1,0,0.25325525,12671 -222790,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.114070185,22232 -222792,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,0,0.11274419,22305 -222797,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)ccc1=O,0,0.35456324,7357 -222801,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cccc(OC)c3)c(C)nc21,0,0.19431965,16775 -222803,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.18988606,17119 -222816,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.14066581,20598 -222831,CCN(C(=O)CN1C(=O)S/C(=C\c2cccc(OC)c2)C1=O)C1CCS(=O)(=O)C1,0,0.43926588,4595 -222841,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccncc1,0,0.06885048,23845 -222845,CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.12038296,21896 -222861,Cc1[nH]c2ccc(C(=O)N3CCN(C)CC3)cc2c1C,0,0.43564928,4695 -222872,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(F)cc1,0,0.10022256,22895 -222882,Cc1c(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3,0,0.18256606,17644 -222887,CCCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.31963405,8848 -222889,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1ccco1,0,0.28765613,10562 -222894,CCCc1c(C(=O)N/N=C/c2ccccc2C(F)(F)F)nnn1-c1nonc1N,0,0.58739567,1842 -222916,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.21604413,15188 -222921,COC(=O)c1cc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc(C(=O)OC)c1,0,0.23538552,13878 -222947,Cc1c(C)c2c(OCC(=O)NC3CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.421344,5118 -222953,O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.26400277,11957 -222954,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.24808156,13014 -222958,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.08106427,23546 -222968,O=C1C(=O)N(Cc2ccncc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.3029756,9712 -222978,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCCc1ccccc1,0,0.09303193,23167 -222979,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,0,0.5245781,2761 -222988,COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.16024071,19257 -222990,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1,0,0.10203304,22814 -222998,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1,0,0.3004248,9868 -223002,Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)c(C)c(=O)oc2c1,0,0.25132218,12794 -223021,Cc1c(C)c2ccc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2oc1=O,0,0.2049988,15985 -223028,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.2712994,11495 -223030,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1,0,0.28979364,10438 -223032,CCN(C(=O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.48697987,3471 -223049,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCCCC1,0,0.059716105,23975 -223052,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1,0,0.33984625,7932 -223096,O=C1CCC(C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.082317494,23503 -223115,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCC3=O)C2)CC1,0,0.08220734,23509 -223126,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)no1,0,0.2898501,10435 -223127,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cc(C)[nH]n2)no1,0,0.33210728,8277 -223148,Cc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1,0,0.13565409,20924 -223153,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1[N+](=O)[O-],0,0.23000394,14255 -223165,COC(=O)C(NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.215561,15224 -223175,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(C/C=C/c2ccc(F)cc2)C1,0,0.1476812,20122 -223178,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1O,0,0.25304237,12690 -223182,Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1,0,0.16272883,19066 -223188,COc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCCC3=O)C2)CC1,0,0.075953,23696 -223193,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4cc(C)c(C)o4)CC3)cc2)n1,0,0.2831566,10823 -223238,COCCC1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.41241688,5402 -223242,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc([N+](=O)[O-])cc2)nc1C,0,0.2100198,15618 -223252,CC1CC(C)CN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C1,0,0.20253868,16165 -223254,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCCCC1,0,0.10956139,22443 -223264,Cc1ccc(NC2CCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)C2)cc1C,0,0.3599239,7164 -223275,O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.13956304,20670 -223287,COc1ccccc1CN1CC(C(=O)NCCc2cn[nH]c2)CCC1=O,0,0.10423839,22703 -223310,COCC(C)N1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.19916712,16416 -223314,O=C(c1nc2ccccn2c1CN1CCCC(O)C1)N1CCN(C2CCCCC2)CC1,0,0.1588263,19355 -223316,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC1CCCCC1,0,0.1911277,17023 -223328,COC(=O)c1ccccc1S(=O)(=O)NNc1ncccc1[N+](=O)[O-],0,0.2930805,10282 -223346,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.16024803,19256 -223355,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1,0,0.35777906,7246 -223362,C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.34847468,7579 -223378,Cc1ccc(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(Br)c1,0,0.1657903,18834 -223416,CC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.0726727,23775 -223418,C=CCn1c(C)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.19380006,16818 -223422,CC1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.36406332,7017 -223449,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1,0,0.37638268,6569 -223453,COc1ccccc1C1C(C(=O)c2ccco2)=C(O)C(=O)N1c1cc(C)on1,0,0.25460365,12557 -223461,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccc2N2CCOCC2)cc1C,0,0.60934997,1580 -223481,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)cc2C)cc1,0,0.30389547,9664 -223507,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccs1,0,0.32506907,8595 -223508,COc1cccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2OC)c1,0,0.2230162,14717 -223521,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.20019363,16337 -223523,COC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1,0,0.17926265,17909 -223543,O=C(CCC(=O)Nc1ccccc1Cl)NN=C1CCCC1,0,0.22788735,14380 -223545,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.38606766,6256 -223548,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.15600519,19539 -223558,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1,0,0.16352843,18998 -223559,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCOCC1,0,0.17987323,17849 -223560,CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1,0,0.05697686,24002 -223567,CN(CC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc(Br)cc1,0,0.2573136,12399 -223582,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)OCC,0,0.1283885,21397 -223588,C/C(=N\NC(=O)c1sccc1C)c1cccnc1,0,0.39662388,5870 -223592,CC(C)(C)C(=O)NN=C1CCC(c2ccccc2)CC1,0,0.3426529,7812 -223600,COc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.14792678,20106 -223602,O=C(NNC(=O)c1ccc2ccccc2c1O)Nc1ccc(F)cc1,0,0.39225468,6033 -223612,COc1ccc(NC(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.3983392,5819 -223644,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccc(F)cc2)CC1,0,0.14164181,20539 -223656,Fc1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.3223848,8718 -223664,CC(C)Oc1ccccc1/C=N/NC(=O)C1CCCC1,0,0.49006882,3403 -223674,O=C(N/N=C\c1ccncc1)c1ccc(Br)s1,0,0.5560541,2243 -223677,Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.4850526,3521 -223679,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl,0,0.13519555,20946 -223689,CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1,0,0.33387452,8186 -223690,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1,0,0.36528382,6961 -223702,Cc1ccccc1NC(=O)NCCCCc1ccccc1,0,0.2066759,15861 -223703,COc1ccc(NC(=O)NCCCCc2ccccc2)c(OC)c1,0,0.19448717,16757 -223708,COc1cccc(NC(=O)N2CCCCCC2)c1,0,0.17718689,18050 -223713,O=C(Nc1ccncc1)Nc1ccc(Br)cc1Cl,0,0.27954116,11012 -223747,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC(F)F)c1,0,0.37335783,6669 -223751,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc(C(C)C)cc2)c(OC)c1,0,0.23332165,14007 -223761,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Cl)s1,0,0.34124714,7871 -223764,O=C(NN1CCOCC1)c1ccc(F)cc1,0,0.1750475,18191 -223765,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)c1C,0,0.33313075,8225 -223769,Cc1ccc(C(C)NC(=O)c2c(-c3ccccc3)noc2C)cc1C,0,0.49181083,3369 -223774,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCCN4CCOCC4)c3nc12,1,0.9731515,3 -223793,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)c(F)c1,0,0.10178796,22820 -223795,CC(NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)C1CCCO1,0,0.54336315,2425 -223810,O=[N+]([O-])c1ccccc1Cl,0,0.41251558,5397 -223824,COc1ccc(C(=O)N2CCN(C)C(C)C2)cc1OC1CCN(C(C)=O)CC1,0,0.1025451,22797 -223838,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.1268946,21500 -223854,CN(CCCC1CCCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F,0,0.06629669,23882 -223856,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)nn1C,0,0.37025896,6779 -223859,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)no3)cc2)CC1,0,0.09108463,23225 -223863,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCC(N(C)C)C2)no1,0,0.19014946,17096 -223866,COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)c1,0,0.3688892,6835 -223868,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)cc1,0,0.123509146,21712 -223876,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccccc3)on2)n1,0,0.4762249,3743 -223900,O=C(CSc1ccccc1)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.13306084,21062 -223903,COC(=O)c1ccccc1C(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.14141412,20556 -223907,Nc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1,0,0.55773574,2223 -223917,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)[nH]n2)c1,0,0.49459323,3300 -223918,COc1ccc(C)cc1S(=O)(=O)NC(C)c1cnn(-c2ccccn2)c1C,0,0.4144687,5317 -223929,Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.20681795,15849 -223932,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.14442956,20358 -223952,Cc1cccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c1C,0,0.13500908,20961 -223955,Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1,0,0.26861963,11653 -223965,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.1398882,20650 -224002,CC(C)n1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cn1,0,0.19473125,16743 -224010,O=S(=O)(NN=C1CCCCCC1)c1ccccc1,0,0.2918194,10338 -224018,Cc1ccc(C(=O)C(C)OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.079569586,23595 -224020,Cn1cc(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)cn1,0,0.124001026,21672 -224025,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cn(C)c3ccccc23)CC1,0,0.42820212,4897 -224049,CCc1nccn1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.19282697,16883 -224059,CC1CCN(Cc2nnnn2CCCC(=O)NCCN2CCOCC2)CC1,0,0.085050255,23422 -224062,O=C(NCCC1=CCCCC1)c1cc(COc2c(F)cccc2F)on1,0,0.33571094,8095 -224064,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.28661898,10613 -224075,COc1ccc(OCc2cc(C(=O)NCc3cccc(C)n3)no2)c(Cl)c1,0,0.38597268,6258 -224079,O=C(Nc1ccnn1C1CCN(Cc2ccn[nH]2)CC1)c1ccccc1,0,0.21759123,15089 -224128,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,0,0.19247499,16921 -224140,CC(SCC(=O)Nc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,0,0.23184243,14120 -224146,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.19252104,16912 -224156,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2C)c1,0,0.3073275,9480 -224161,O=C(Nc1ccc(Br)cc1F)C1CC(=O)N(C2CCCCC2)C1,0,0.12067375,21881 -224163,Cc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.1756689,18150 -224184,CCOC(=O)CC1(NC(=O)c2cc(COc3cccc(OC)c3)on2)CCCCC1,0,0.2600544,12209 -224185,CCC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1,0,0.36247247,7079 -224186,CNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.19937149,16402 -224187,CC(CCc1ccc(O)cc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.2596285,12229 -224191,COc1ccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc1,0,0.2751912,11285 -224203,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccs1,0,0.17271686,18332 -224211,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.55803293,2219 -224223,COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1,0,0.50505537,3098 -224231,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.10122766,22846 -224233,CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3)CC2)cc1,0,0.33028308,8356 -224243,Cc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)n1,0,0.38775894,6185 -224244,CCC(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.084448986,23437 -224251,COc1ccc(Br)cc1S(=O)(=O)N1CCN=C1c1ccccc1,0,0.48095554,3625 -224253,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.31538945,9054 -224257,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.26031744,12187 -224259,COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC)c(CSCC(=O)O)c3)cc2OC)cc1,0,0.54488,2395 -224277,Cc1ccc(C)c(OCCC(=O)NCCc2ccc(Cl)cc2)c1,0,0.19990961,16353 -224298,CN(C)c1ncnc2sc(-c3ccccc3)cc12,0,0.5745635,2004 -224312,CCc1sc(C(=O)Nc2cccnc2)cc1Br,0,0.32175535,8745 -224320,COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N2CCSCC2)no1,0,0.18802756,17244 -224328,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCC2CCCCC2)c1,0,0.20923035,15688 -224334,CCCCOc1ccc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc1,0,0.16256104,19079 -224344,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cnn(C)c2)c(F)c1,0,0.15959571,19301 -224387,CN(Cc1ccc(F)cc1)C(=O)c1sccc1-c1ccccc1,0,0.3964321,5882 -224397,COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3F)c3ccccc3n2)cc1OC,0,0.5237247,2776 -224409,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.23827365,13682 -224415,O=C(NC(=S)Nc1ccccc1Br)c1ccc2c(c1)OCO2,0,0.38735604,6200 -224417,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)c1CN1CCCCC1,0,0.5539956,2270 -224424,O=C(Cc1ccccc1)NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.13620986,20887 -224433,CCN(CC)CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.06502134,23902 -224437,NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.102343015,22804 -224448,CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1,0,0.3937654,5978 -224459,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccc(Cl)cc1,0,0.08193333,23516 -224484,CC(C)(C)c1cc(NC(=O)c2ccco2)no1,0,0.23169097,14131 -224500,CCOc1ccccc1CN1CCCC(C(=O)Nc2cccc(-n3cccn3)c2)C1,0,0.22576973,14520 -224502,Cc1ccccc1N/C(=N/S(=O)(=O)c1cc(F)ccc1F)c1ccccc1,0,0.23051047,14206 -224517,CC1C=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C12,0,0.16432081,18945 -224518,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1F,0,0.24781075,13031 -224520,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)n(C)n3)cc2)CC1,0,0.07739797,23658 -224525,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(Cl)cc12,0,0.26215747,12069 -224550,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)co1,0,0.2923944,10312 -224583,CCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.11661308,22089 -224585,COCC1CCCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.15308735,19764 -224603,O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.07429574,23737 -224605,O=C(c1ccco1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.13299741,21071 -224631,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C,0,0.44545233,4451 -224632,CCc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,0,0.115519434,22155 -224640,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4cccc(C)n4)CC3)c2)c1,0,0.38381273,6326 -224648,Cc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1,0,0.42768052,4915 -224654,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.28818157,10540 -224660,COCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.25307956,12688 -224662,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(c2ccccc2Cl)CC1,0,0.12873618,21377 -224670,CCc1ccc(NC(=S)N2CCCC2)cc1,0,0.25253272,12725 -224704,C/C(=N\NC(=O)c1ccc(N)cc1)C1CC1,0,0.45080653,4312 -224749,O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,0,0.34506714,7721 -224753,O=S(=O)(NCCc1ccccc1)c1cnc(Cl)c(Br)c1,0,0.24086414,13511 -224757,O=C1C2CCCCC2C(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.24740057,13059 -224764,Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.43298492,4759 -224782,S=C(NCCc1ccc(Cl)cc1)NC1CCCCC1,0,0.26192856,12088 -224787,COc1ccc(CCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1,0,0.27177954,11470 -224797,Cc1c(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)cccc1C(=O)O,0,0.17621689,18119 -224799,O=CN1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.217758,15077 -224809,O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(F)cc1,1,0.9163584,42 -224818,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1,0,0.20054731,16306 -224821,CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1,0,0.39242622,6022 -224842,CCOc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.30489606,9614 -224855,CCc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O,0,0.36496386,6976 -224858,CC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)Nc1ccccc1,0,0.20983233,15633 -224867,O=C(Nc1ccncc1)Nc1ccccc1Cl,0,0.2671656,11745 -224873,Cc1ccccc1NC(=S)N1CCCCCC1,0,0.12001961,21923 -224876,Cc1cc(C)cc(NC(=S)N2CCCC2)c1,0,0.21820839,15048 -224887,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)no1,0,0.54819745,2351 -224914,Cc1ccc(NC(=S)N2CCCC2)cc1Cl,0,0.22727497,14429 -224920,O=C(Nc1ccc(F)cc1F)N1CCCCCC1,0,0.20549463,15958 -224925,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1,0,0.5623565,2166 -224929,O=C(NN=C1CCCCCC1)c1cccs1,0,0.29866445,9958 -224945,COc1ccc(CCN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.16731796,18737 -224963,Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cs1,0,0.45266098,4264 -224966,CC(C)(C)c1ccc(C(=O)NN2CCOCC2)cc1,0,0.23426475,13950 -224969,COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.17318916,18305 -224974,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.35155392,7478 -224975,CCc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.37554303,6603 -224990,O=C(Nc1cccc(F)c1)Nc1cnccn1,0,0.2716568,11476 -224991,COc1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1OC,0,0.30122024,9825 -225005,COc1ccc(NC(=O)CN(C)C(=O)CCC2CCCC2)cc1,0,0.19754523,16533 -225018,O=C(Nc1cccc(N2C(=O)C3CCCCC3C2=O)c1)c1ccccc1,0,0.12835792,21402 -225024,CC(=O)c1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.15758094,19428 -225066,Cc1c(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c1=O,0,0.21497288,15272 -225089,CCCn1cc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)c(C)n1,0,0.21173935,15499 -225100,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c(OC)c1,0,0.1083113,22513 -225103,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc2c(c1)CCC2,0,0.24552278,13164 -225105,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1Cl,0,0.12069778,21878 -225107,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccccc1F,0,0.21249597,15431 -225110,COc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)n2)cc1OC,0,0.32487568,8602 -225113,Cc1cc(C)n(CC(=O)NNC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)n1,0,0.10715066,22567 -225127,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccc(F)cc1,0,0.29845414,9971 -225136,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1,0,0.15305111,19771 -225156,Cn1nnnc1SCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.16422473,18956 -225157,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1OC,0,0.17949513,17882 -225167,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.11404966,22233 -225177,COc1ccc(CCNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC,0,0.0836626,23457 -225194,CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.19236805,16931 -225199,O=C(c1cc2ccccc2cc1O)N1CCCC(C(F)(F)F)C1,0,0.47553864,3753 -225235,CCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.16943356,18573 -225265,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1N1CCCC1,0,0.35705516,7266 -225277,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C,0,0.16184519,19138 -225280,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.16994046,18531 -225283,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CC(C)OC(C)C2)cc1,0,0.17928869,17906 -225316,O=S(=O)(c1cccc(Cn2nnc(-c3ccc(F)cc3)n2)c1)N1CCOCC1,0,0.1266235,21517 -225319,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(COc2ccccc2)cc1,0,0.18121189,17757 -225327,O=C(Oc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.20724961,15824 -225340,Cc1cc(=O)oc2cc(NC(=O)c3ccnn3C)ccc12,0,0.4055658,5593 -225358,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2OC)NC(=O)NC1C,0,0.35311362,7409 -225361,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(F)c2)C1=O,0,0.19632988,16630 -225374,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.228956,14316 -225382,O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,0,0.18806951,17238 -225405,CC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.14674164,20197 -225420,O=C(N/N=C/c1cc(Cl)c(O)c(Cl)c1)c1cc2c(ccc3ccccc32)o1,1,0.84522533,154 -225424,CCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0861857,23391 -225434,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.08228399,23505 -225443,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.11335298,22270 -225446,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCO2)C1c1cccc(Br)c1,0,0.24991885,12882 -225465,CCN(CC(=O)NCC(=O)Nc1cccc(C)c1C)Cc1ccccc1,0,0.11329218,22274 -225467,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC1CCCCC1=O,0,0.17257836,18345 -225469,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2C1=O,0,0.19135061,17009 -225470,Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.18295246,17614 -225484,CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2,0,0.09866903,22961 -225487,COc1cccc(CN(C)C(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)c1OC,0,0.16076288,19218 -225511,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.40455514,5624 -225538,O=C(NNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1csc(N2CCOCC2)n1,0,0.22551154,14538 -225542,CCOC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.091705374,23204 -225546,CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.1381094,20760 -225559,Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.2160975,15182 -225566,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1,0,0.2793093,11025 -225567,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(SC(F)F)cc2)no1,0,0.12439626,21654 -225572,Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.24064322,13525 -225602,O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.24458037,13240 -225605,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1OC,0,0.17949513,17883 -225610,S=C(NCCCc1ccccc1)Nc1ccccc1,0,0.4849365,3526 -225613,CCCCc1ccc(NC(=S)N2CCCC2)cc1,0,0.24397688,13285 -225620,CC(C)CN(C(=O)COc1cccc(-n2cnnn2)c1)C1CCS(=O)(=O)C1,0,0.18312468,17596 -225648,CCOc1ccccc1NC(=S)N1CCCCCC1,0,0.12566094,21567 -225703,COc1cccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)c1,0,0.1274132,21460 -225706,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1,0,0.25212273,12751 -225709,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.06871896,23850 -225728,CCOc1ccc(CC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.25553417,12498 -225734,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,1,0.17916493,17911 -225746,Cc1ccc2nc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cn2c1,0,0.3163078,9011 -225755,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.059954643,23973 -225759,O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(C(=O)O)cc1,0,0.4366346,4665 -225777,COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1OC,0,0.10698729,22576 -225781,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)c1ccccc1,0,0.20536184,15964 -225790,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.08573393,23401 -225791,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)c1,0,0.43789768,4626 -225795,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.2535216,12646 -225809,CCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.11369497,22252 -225812,CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cnccn1,0,0.21502092,15266 -225819,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)s1,1,0.49917394,3216 -225821,COc1cccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)c1,0,0.50594914,3081 -225826,COc1ccccc1CNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.34347638,7785 -225827,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)c1,0,0.484147,3542 -225831,O=C(NCC(=O)N1CCCCC1)c1ccc(Br)o1,0,0.06496104,23904 -225833,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)NC1CCCCC1C,0,0.11171086,22350 -225835,CCCCn1nc(C(=O)NNC(=O)c2ccncc2)c2ccccc2c1=O,0,0.26347825,11990 -225851,Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.28336048,10805 -225858,CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.07454254,23733 -225861,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.26582754,11835 -225867,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1cccc(OC)c1,0,0.13677122,20845 -225877,C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.17590167,18138 -225890,CCCn1c(N)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.10083631,22865 -225906,O=C(CCc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20937495,15671 -225919,CCN(Cc1ccccc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1439875,20387 -225920,C[C@H](NC(=O)c1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.18645945,17367 -225932,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C,0,0.52039224,2824 -225959,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1OCC,0,0.10639847,22608 -225985,O=C(CNC(=O)c1cccnc1)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12,0,0.36605301,6929 -225991,O=C(O)c1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1,0,0.6418996,1242 -225996,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.113152735,22282 -226002,CC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C,0,0.1346283,20982 -226005,CN1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.15286794,19789 -226027,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccccc1,0,0.41330844,5364 -226028,NC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.45257646,4270 -226031,COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1)CC2,0,0.13049868,21253 -226037,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O,0,0.07349638,23755 -226042,COc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.35337737,7400 -226043,Cc1cccc(C)c1OCC(=O)Nc1ccccc1N1CCCCC1,0,0.31432188,9115 -226051,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccco1,0,0.400018,5754 -226063,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)NC2CCCC2)cc1,0,0.115831554,22134 -226080,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@@H]3C(=O)O)c12,0,0.16874364,18623 -226092,O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.13332538,21047 -226119,COc1ccc2ccccc2c1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C,0,0.71058536,682 -226123,CSCC[C@H](NC(=O)c1cccnc1)c1nnc2ccccn12,0,0.16962893,18562 -226133,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccc(O)cc1,0,0.6668504,991 -226141,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.26294774,12017 -226164,O=C(NCc1ccccc1Br)c1ccncc1,0,0.18729424,17304 -226167,CCOc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.34852692,7574 -226182,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccco2)c(OC)c1,0,0.21415369,15323 -226200,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.27896795,11052 -226237,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(C)cc2)C(=O)[C@]31C,0,0.4540837,4223 -226250,CCC(C)C(=O)O,0,0.29976565,9907 -226255,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14279297,20458 -226259,Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.38767368,6188 -226266,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccnc1,0,0.25456816,12562 -226292,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.13093726,21214 -226293,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2)cc1,0,0.105840616,22632 -226294,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCCCC1,0,0.074785054,23720 -226299,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.10889189,22479 -226310,COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCCn1ccnc1,0,0.1748394,18200 -226319,Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)o3)nnc2c2ccccc12,0,0.3939587,5975 -226351,C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.18076228,17792 -226371,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CCCO1,0,0.25990638,12216 -226382,CCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.103026345,22770 -226404,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC(C)c1ccccc1,0,0.31309766,9183 -226407,COc1cccc(-c2c(C(=O)N/N=C(\C)COc3ccccc3)nnn2-c2nonc2N)c1,0,0.54509413,2392 -226417,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.07610867,23691 -226433,O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)NCC1CCC(C(=O)O)CC1,0,0.3360582,8083 -226450,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1,0,0.21477313,15288 -226454,COc1ccccc1NC(=O)C(C)n1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.5233842,2780 -226455,Cc1c(C)c2ccc(OCC(=O)Nc3cccnc3)c(C)c2oc1=O,0,0.26568252,11841 -226488,Cc1cc(OCC(=O)NC2CC2)c2c(C)cc(=O)oc2c1,0,0.29938695,9933 -226501,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.109007105,22472 -226505,COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1,1,0.4004802,5741 -226508,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)c1,0,0.15413667,19680 -226534,CN(Cc1c(C(=O)N/N=C/c2c(F)cccc2Cl)nnn1-c1nonc1N)c1ccccc1,0,0.44242603,4518 -226537,COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc(Cl)c1OC,0,0.43929893,4593 -226544,O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1,0,0.28374794,10784 -226549,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.24913977,12938 -226556,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.119375244,21954 -226566,C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)n1c(=O)[nH]c2ccccc2c1=O,0,0.21196418,15483 -226567,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(F)cc1,0,0.08833716,23332 -226581,Cc1cccc(C(=O)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)c1,0,0.29143068,10353 -226584,COc1cccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)c1,0,0.15398178,19691 -226592,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.23290245,14037 -226602,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.23476774,13912 -226616,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccc(F)cc1,0,0.11024291,22416 -226654,CC(C)(C)c1cc(CCC(=O)NCc2ccncc2)cc(C(C)(C)C)c1O,0,0.3964822,5879 -226662,Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.15269431,19801 -226679,COc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.33683908,8047 -226681,Cc1c(OC(C)C(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3,0,0.16774592,18701 -226689,Cc1c(C)c2ccc(OCC(=O)Nc3cccnc3)cc2oc1=O,0,0.28333843,10809 -226727,CCn1cc(CN2CCCC(CNC(=O)COc3ccccc3OC)C2)c(C)n1,0,0.2567645,12423 -226738,C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S,0,0.7424509,491 -226753,CCc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccccc1OC,0,0.29460818,10196 -226754,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccsc2)cc1,0,0.18463044,17497 -226769,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1(c2ccccc2)CC1,0,0.21959966,14963 -226774,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)c2)CC1,0,0.118095115,22019 -226782,Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)no1,0,0.11513315,22180 -226783,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2C1=O,0,0.41019326,5472 -226796,Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,1,0.5122116,2956 -226797,Cc1cc(N2CC(C(=O)Nc3nccs3)CC2=O)ccc1C(C)C,0,0.2364002,13815 -226800,Cn1nnnc1SCC(=O)Nc1ccccc1Br,0,0.1796771,17863 -226801,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.1907137,17055 -226802,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)O,0,0.054386783,24028 -226804,CCC1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1,0,0.10654385,22599 -226806,Cc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1,0,0.16772577,18703 -226825,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)C1CCCCC1,0,0.24466741,13230 -226840,Cc1cc(C)cc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.21258132,15427 -226845,Cc1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.23797804,13708 -226864,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1nc(C)nc(C)n1,0,0.47679612,3726 -226876,O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1,0,0.37897834,6495 -226891,CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.1615408,19175 -226898,Cn1cnc(S(=O)(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1,0,0.14490648,20327 -226911,Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.15268627,19803 -226922,CC(C)c1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N,0,0.7476487,465 -226926,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12,0,0.46755072,3938 -226930,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1OC,0,0.9529015,12 -226939,CSCC[C@H](N)C(=O)NCC1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.09694993,23035 -226948,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccccc3OC)nnn2-c2nonc2N)cc1,0,0.7445886,480 -226958,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)cc1,0,0.53806484,2531 -226961,CCOc1ccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)cc1,0,0.5231885,2783 -226972,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)CCCCCBr)CC1,0,0.12250802,21772 -226983,O=C(O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.18031308,17815 -227010,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1,0,0.40886754,5507 -227014,Cc1csc(NC(=O)CSC2=NCCS2)n1,0,0.12540568,21589 -227016,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.29027614,10416 -227041,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.22022657,14914 -227066,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.19333394,16854 -227077,O=C(NC1CC1)c1cc2cc(Br)ccc2s1,0,0.33401963,8180 -227088,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,0,0.45503902,4201 -227093,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0,0.49053466,3399 -227094,CC(=O)c1c[nH]c(C(=O)NC2CCCCCC2)c1,0,0.16068286,19224 -227101,COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)on2)cc1,0,0.45213333,4287 -227104,C#CCOc1ccc2c(C)cc(=O)oc2c1,0,0.4312156,4814 -227105,C#CCOc1ccc2c(C)cc(=O)oc2c1,0,0.4312156,4815 -227176,CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)nc1C,0,0.20550917,15954 -227186,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1OC,0,0.3316911,8291 -227199,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.34482878,7734 -227204,CC1Cc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc2N1S(C)(=O)=O,0,0.22720732,14433 -227210,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)cc2c1,0,0.29870987,9955 -227214,Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.17815377,17983 -227223,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1N1CCCCC1,0,0.7016987,737 -227257,CCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.34430778,7753 -227269,Cc1csc(C(=O)NCC(=O)NNC(=O)c2cccc(Cl)c2)c1,0,0.16176243,19149 -227270,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)noc2C)ccc1N1CCOCC1,0,0.50046563,3188 -227272,Cc1noc(C)c1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.15212053,19839 -227275,CC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.15048818,19931 -227285,COc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1,0,0.16819642,18666 -227343,CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)cc1,0,0.28759903,10564 -227344,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=COCCO1,0,0.10541564,22652 -227366,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1,1,0.93774927,21 -227382,Cc1ccc(F)cc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.2162352,15174 -227389,CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12,0,0.20412719,16050 -227409,O=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)cc(Cl)c1,0,0.29261574,10299 -227435,O=C(Oc1c(Br)cc(C(=S)N2CCOCC2)cc1Br)c1ccc(Cl)cc1,0,0.5431214,2434 -227438,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC,0,0.53973824,2491 -227440,CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.31560886,9046 -227443,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.64029175,1260 -227444,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.07007552,23822 -227449,COc1ccc(OCC(O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2843407,10744 -227467,CCCC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.19904543,16430 -227487,Cc1ccc2oc(=O)n(CCC(=O)Nc3ccc(N4CCOCC4)cc3)c2c1,0,0.24074502,13520 -227520,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c([N+](=O)[O-])c1,0,0.35147437,7479 -227521,COC(=O)N1C(=O)[C@@](c2ccccc2)(C2CCCCC2)N1C(=O)OC,0,0.18086405,17787 -227522,CC[C@@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.23387492,13977 -227530,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.19610628,16648 -227533,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C,0,0.23138261,14156 -227537,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.24041973,13539 -227553,COc1ccc(O)cc1,0,0.37121794,6749 -227561,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,0,0.571009,2065 -227563,CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO,0,0.33741778,8022 -227565,c1ccc2cc(CC3=NCCN3)ccc2c1,0,0.49284476,3344 -227568,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.8000692,261 -227582,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12,0,0.28458986,10732 -227584,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0,0.45515597,4199 -227586,CCC(C)[C@@H](N)C(=O)O,0,0.26201844,12076 -227593,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0,0.31044075,9322 -227595,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.51323587,2938 -227597,CCCCCCCC/C=C\CCCCCCCCN,0,0.60521543,1623 -227612,CCCCCCCC(=O)OCC(O)CO,0,0.25787878,12362 -227619,CC1(C)C2CC[C@]1(C)[C@@H](O)C2,0,0.49348632,3325 -227638,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,0,0.27671754,11199 -227643,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,0.48412684,3543 -227650,C/C(=C(/CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0,0.4461196,4429 -227664,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.12319526,21735 -227699,CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,0,0.29793125,10006 -227722,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,0,0.56790125,2109 -227747,C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,0,0.22110073,14858 -227763,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,0.15525565,19590 -227796,O=C(O)c1cc(N=Nc2ccc([O-])c(C(=O)O)c2)ccc1[O-],0,0.24626467,13126 -227817,FC(F)OC(Cl)C(F)(F)F,0,0.31645262,9004 -227836,CN(C)CC[C@@](O)(c1ccccc1)c1ccccc1Cl,0,0.41156003,5431 -227841,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,0,0.38445702,6310 -227859,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,0,0.5471093,2369 -227860,NC(=S)NS(=O)(=O)c1ccc(N)cc1,0,0.3258729,8556 -227876,O=C(NNCS(=O)(=O)O)c1ccncc1,0,0.30013436,9883 -227882,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0,0.16027592,19254 -227889,C[S+](CCC(N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,0,0.117121376,22068 -227902,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,0,0.12283079,21755 -227917,Cc1cccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.29935396,9934 -227920,CC1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C(N)=O)c2C1,0,0.35322124,7405 -227921,Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.21851632,15033 -227931,O=C(CNC(=O)c1cccs1)N/N=C/c1c(F)cccc1Cl,0,0.25775057,12372 -227937,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1,0,0.55408055,2267 -227942,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.28891248,10501 -227949,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc3c(c1)OCO3)CS(=O)(=O)C2,0,0.33437172,8164 -227950,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)cc1C,0,0.3781591,6509 -227962,CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.23404785,13963 -227967,O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NCC1CCCO1,0,0.1188662,21977 -227982,O=C(c1ccc2c(c1)OCO2)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.2912437,10361 -227986,Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1C,0,0.33540696,8110 -227995,COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c(OC)c1,0,0.36796466,6863 -228010,Cn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.15043223,19934 -228016,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.20877208,15719 -228036,CCOC(=O)c1ccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.14730613,20154 -228041,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)=O)C2,0,0.39565665,5913 -228044,CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1,0,0.3762712,6572 -228064,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)n1,0,0.21531238,15244 -228070,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1,0,0.1965545,16615 -228073,O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccco2)o1,1,0.42044604,5145 -228088,CC1CCCCN1C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.106143475,22620 -228092,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1Cl,0,0.30103135,9840 -228105,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)no1,0,0.22826453,14364 -228118,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.11731115,22057 -228127,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.22899252,14315 -228128,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1ccc2c(c1)OCCO2,0,0.16966994,18557 -228134,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1,0,0.14400616,20386 -228140,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc2c(c1)OCO2,0,0.121716775,21816 -228147,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2ccccc2)CC1,0,0.19910178,16422 -228150,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(F)c1,0,0.19296037,16875 -228156,Cc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)C(=O)N2CCN(C)CC2)cc1,0,0.23080613,14194 -228157,COc1cccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.44389516,4482 -228158,CCOc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.34510362,7719 -228160,COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.21753606,15094 -228172,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2OC)CC3)cc1,0,0.36119655,7117 -228202,COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=S,0,0.11168449,22352 -228204,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,0,0.1031459,22766 -228207,O=C(C1COc2ccccc2O1)N1CCN(c2nc3ccccc3s2)CC1,0,0.36315334,7055 -228209,COc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.20919986,15693 -228218,Cc1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C(=O)N2CCN(C)CC2)cc1,0,0.13758597,20793 -228221,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1S(=O)(=O)C(F)F)CS(=O)(=O)C2,0,0.23565844,13860 -228237,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2)nn1,0,0.48245594,3582 -228242,O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1cccc([N+](=O)[O-])c1,0,0.21303718,15386 -228256,CCc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.34541625,7697 -228259,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccccc1F,0,0.28306395,10829 -228275,COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.6453663,1202 -228281,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NC1CCCCC1,0,0.09795772,22988 -228290,Cc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.29576325,10131 -228300,CCc1ccc(NC(=O)CN(C(=O)N2CCN(CC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.27856532,11079 -228301,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccccc4)c3)nn2)CC1,0,0.2894962,10461 -228326,COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc(OC)c1OC,0,0.5444368,2406 -228336,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)c(OC)c1,0,0.18291825,17618 -228345,O=C(c1ccc2ncsc2c1)N1CCN(c2nc3ccccc3s2)CC1,0,0.6038851,1649 -228365,Cc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.29935396,9935 -228379,Cc1csc2nc(O)c(C(=O)NC3CCCCC3C)c(=O)n12,0,0.26723146,11740 -228390,CCOc1ccccc1NC(=O)COc1coc(CN2CCCc3ccccc32)cc1=O,0,0.30934757,9385 -228395,COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1C,0,0.29877496,9951 -228398,Cc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1,0,0.32473767,8611 -228411,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1,0,0.1544129,19658 -228413,COc1ccc(C)cc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O,0,0.2534152,12652 -228414,COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1,0,0.19356282,16832 -228425,CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1,0,0.17543356,18163 -228434,CCCCN(Cc1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08171622,23527 -228440,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.29092842,10379 -228456,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,0,0.38164237,6407 -228466,Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1[N+](=O)[O-],0,0.38039282,6443 -228496,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccc(Cl)s1,0,0.63140506,1349 -228500,Cc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c1,0,0.61039585,1568 -228501,Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)nn12,0,0.36567098,6949 -228540,Cc1ccc2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc2c1C,0,0.4803135,3641 -228551,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1,0,0.3755308,6604 -228554,COC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.34376958,7769 -228558,O=C(c1ccc(Br)o1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.27974,11001 -228567,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c1,0,0.46617705,3972 -228584,Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1,0,0.5782048,1957 -228587,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.38074544,6430 -228591,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.34068036,7895 -228603,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1C,0,0.108559154,22500 -228623,CCc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.11770879,22036 -228642,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1OC,0,0.20263822,16154 -228645,COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.24125211,13482 -228655,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cccc(F)c1,0,0.57100976,2064 -228660,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccccc1C(F)(F)F,0,0.24152601,13456 -228666,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NCc1ccco1,0,0.18800947,17246 -228675,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(C)cc2)cc1,0,0.26018685,12196 -228679,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.45003465,4334 -228695,COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,0,0.3464427,7662 -228710,COc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.32795987,8459 -228721,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1F,0,0.17095208,18465 -228725,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2)c1,0,0.4004531,5742 -228729,O=C(NCc1ccccc1F)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.14957479,19993 -228742,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CCCC1,0,0.1088433,22484 -228749,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)CC1=O,0,0.082846045,23483 -228751,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.21895213,15004 -228752,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.272953,11416 -228754,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.2048508,15997 -228776,Cc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1C,0,0.08716274,23366 -228779,COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)n2N)c1,0,0.1115963,22355 -228781,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)no1,0,0.26720914,11742 -228789,Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nncc1=O,0,0.10432625,22699 -228792,Cc1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1,0,0.2995212,9924 -228793,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1,0,0.12652294,21522 -228794,O=C(Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)N1CCOCC1,0,0.16456835,18914 -228796,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.13733698,20810 -228800,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1,0,0.21169946,15504 -228823,CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)nn2)CC1,0,0.37603593,6580 -228835,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c1,0,0.26113018,12136 -228842,Cc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1C,0,0.25801307,12350 -228847,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)s1,0,0.34356314,7778 -228854,Cc1ccccc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.15861869,19364 -228860,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.29712024,10053 -228863,COc1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1,0,0.24679562,13091 -228879,O=C(NCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13611811,20893 -228880,Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.19969283,16376 -228881,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18836215,17215 -228885,CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.17426798,18240 -228897,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1C,0,0.25729707,12402 -228906,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.21876243,15012 -228907,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.14772895,20119 -228921,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.04571731,24073 -228923,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1,0,0.12551354,21580 -228932,O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1ccccc1,0,0.2318393,14121 -228938,COc1ccccc1CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,1,0.48743725,3460 -228953,O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.19183217,16973 -228964,CC(C)CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.16028835,19252 -228986,CC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.23597758,13846 -228987,Cc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1Cl,0,0.1662293,18801 -228989,CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(OC)cc3OC)c2=O)cc1,0,0.2387238,13653 -229007,CCn1c(SCC(=O)N(C)c2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.21287295,15399 -229024,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCC2)c1,0,0.30236498,9758 -229034,O=C1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)Oc2ccccc21,0,0.25355676,12644 -229046,CC(C)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1,0,0.2427864,13368 -229054,O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccc([N+](=O)[O-])cc1,0,0.14573765,20273 -229057,O=C1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)Oc2ccccc21,0,0.3947307,5941 -229058,O=C1CC2(CCN(C(=O)COc3ccc(F)cc3)CC2)Oc2ccccc21,0,0.11398648,22237 -229063,O=C(CC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17283694,18324 -229067,O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17106722,18458 -229072,O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.16700834,18761 -229103,Cc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1F,0,0.1933934,16847 -229104,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)cc(C)c1,0,0.22567391,14524 -229110,COc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1,0,0.25856125,12315 -229121,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1,0,0.1380153,20766 -229127,COc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1,0,0.118004754,22026 -229139,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2cccc(OC)c2)cc1,0,0.29192215,10330 -229144,C=CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.3783329,6506 -229152,CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.31188053,9251 -229189,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.19195877,16965 -229196,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccccc1F,0,0.1328263,21086 -229208,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.18858215,17202 -229219,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.122259274,21792 -229224,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1265194,21523 -229228,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,0,0.14640988,20214 -229249,O=C(CSc1nccn1Cc1ccco1)Nc1cccc(F)c1,0,0.20681089,15851 -229285,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F,0,0.5240522,2769 -229287,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Br)cc1,0,0.26412,11945 -229305,COc1cccc(N2CC(NS(=O)(=O)c3ccc(Cl)cc3)CC2=O)c1,0,0.50510234,3095 -229316,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,0,0.40335417,5663 -229321,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2)c2ccccc21,0,0.18775421,17265 -229333,NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.13289832,21081 -229351,NC(=O)c1oc2ccccc2c1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.21703084,15123 -229362,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1,0,0.15781772,19407 -229369,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCc3ccccn3)s2)CC1=O,0,0.12585275,21558 -229370,Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)cc1,0,0.10789773,22531 -229372,Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1,0,0.13568385,20923 -229386,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.19336855,16851 -229388,CN(C)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.42591444,4966 -229404,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c1,0,0.4180237,5207 -229406,Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.696792,773 -229417,COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1,1,0.6130589,1527 -229431,Cc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1C,0,0.2850862,10707 -229435,COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1,0,0.2396423,13590 -229437,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc(F)cc1,0,0.20781943,15779 -229447,O=C(NCCc1nnc2ccc(N3CCCCCC3)nn12)c1ccccc1,0,0.19279091,16885 -229476,CCOc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1,0,0.23326047,14010 -229486,O=C(CSc1nccn1Cc1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.28234905,10873 -229490,Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SCC2,0,0.08399046,23450 -229497,Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2,0,0.08163808,23530 -229505,O=C(CSc1nnc(-c2cccnc2)o1)Nc1nccs1,0,0.16560803,18843 -229531,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)c1,0,0.2572499,12408 -229549,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCCO2,0,0.22936906,14289 -229551,CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.15291034,19786 -229553,COc1ccc(OC)c(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)c1,1,0.34726924,7627 -229554,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccccc2Cl)o1,0,0.47717583,3716 -229558,CCOc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1,0,0.24751912,13050 -229584,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1OC,0,0.12598108,21555 -229587,O=C(NCCS(=O)(=O)NC1CCCC1)c1ccccc1,0,0.23809806,13698 -229603,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2,0,0.20181625,16222 -229604,COc1ccc(CCNC(=O)CSc2nc(=O)[nH]c3c2CCC3)cc1OC,0,0.13294545,21077 -229607,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nc(C)cs3)nc1=O)CCC2,0,0.16452622,18919 -229614,CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.08519141,23421 -229619,COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.15271819,19798 -229622,COCCn1c(SCC(=O)NC2CCCC2)nc2c(c1=O)SCC2,0,0.080761716,23559 -229627,COCCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.080761716,23560 -229641,CC(C)CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1,0,0.253655,12630 -229660,COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC,0,0.50542104,3090 -229661,CN(C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1,0,0.23606926,13842 -229663,CC1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1,0,0.18717639,17317 -229670,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1,0,0.16188239,19136 -229671,Cc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1720248,18387 -229676,COc1ccc(C)cc1NC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.22520348,14560 -229688,CCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC,0,0.54437643,2410 -229693,COc1cccc(C(=O)NCCS(=O)(=O)N(C)C2CCCCC2)c1,0,0.2726541,11427 -229695,CN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.27885476,11063 -229697,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccccn2)c1,0,0.2594617,12244 -229713,COc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.3342979,8168 -229731,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)cc3c2N1CCC3,0,0.33051684,8344 -229732,COc1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCN(C)CC2)cc1,0,0.26434857,11931 -229734,Cn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SCC2,0,0.04836251,24061 -229738,CC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1,0,0.11500525,22189 -229741,CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SCC3)CC1,0,0.0631717,23932 -229742,COCCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SCC2,0,0.057385627,23995 -229764,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.30347472,9693 -229768,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3ccc(C)cc3n2)CC1,0,0.13341947,21044 -229790,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.10103324,22855 -229817,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1,0,0.20552722,15952 -229826,COc1ccc(C(=O)NCCS(=O)(=O)N2CCOCC2)cc1,0,0.31773135,8948 -229829,COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccccc1,0,0.27801946,11115 -229846,CN1CCN(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1,0,0.20254835,16163 -229872,Cc1ccc2nc(SCC(=O)NC3CCCCC3)nc(=O)n2c1,0,0.21211438,15464 -229884,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccc(C)cc4n3)C(c3ccc(C)cc3)C2)cc1,0,0.40291554,5672 -229892,Cc1ccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc2c1,0,0.13258266,21100 -229894,O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17824745,17976 -229903,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.12995932,21298 -229922,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccccc1,0,0.14198753,20515 -229931,COc1ccc(-c2nnc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)o2)cc1,0,0.1604812,19235 -229935,O=C(Nc1nnc(-c2ccccc2)o1)C1CCCN1S(=O)(=O)c1cccs1,0,0.091582455,23207 -229947,O=C(COc1cccc2c1CCNC2=O)Nc1cccc(F)c1,0,0.29620954,10100 -229950,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1OC,0,0.2584342,12322 -229971,COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1,0,0.20854418,15739 -229972,O=C(CSc1nnc(NC(=O)c2cccc(Cl)c2)s1)NCC1CCCO1,0,0.1486204,20058 -229981,Cc1ccn2c(=O)nc(SCC(=O)N3CCC(C)CC3)nc2c1,0,0.1525763,19811 -229994,Cc1ccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc2c1,0,0.19606057,16651 -230022,CC(C)(C)n1nc2c(c1NC(=O)C1CC(=O)N(c3ccc(Cl)cc3)C1)CS(=O)(=O)C2,0,0.2726045,11430 -230024,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c([nH]c3ccccc32)c1=O,0,0.17315653,18306 -230025,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCCc1ccccc1,0,0.08974338,23285 -230028,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C(C)(C)C)CS(=O)(=O)C4)CC2=O)cc1C,0,0.26433152,11933 -230041,CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CCCCC1,0,0.19792803,16506 -230081,O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(C(F)(F)F)c1,0,0.31701458,8981 -230127,CC1(C)CC(=O)C=C(NC2CCCC(O)C2)C1,0,0.16566767,18839 -230141,O=C(CSc1nc2ccccc2s1)NCc1cc([N+](=O)[O-])ccc1O,0,0.2891946,10483 -230144,c1ccc2c(c1)[nH]c1ccncc12,0,0.3983775,5815 -230150,CCN1C(=O)CC(c2ccccc2)CC1=O,0,0.25175804,12773 -230161,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Br)cc1,0,0.36793187,6864 -230174,COc1ccc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])c1,0,0.27263796,11428 -230187,OC(c1ccccc1)(c1ccccc1)c1ccn[nH]1,0,0.37670213,6557 -230188,CC(=O)N1CC(=O)N/C(=C/c2ccccc2Cl)C1=O,0,0.5978991,1714 -230207,O=C(Cc1ccccc1)Nc1ncccn1,0,0.25936675,12247 -230212,Cc1ccc(SSc2cc(C)ccc2N)c(N)c1,0,0.5475548,2362 -230228,Nc1ccc(C(=O)OCCc2ccccc2)cc1,0,0.2532142,12677 -230238,C/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(N)cc1,0,0.7931978,292 -230241,Cc1cc(NC(=O)c2cccc(Cl)c2)n[nH]1,0,0.2894422,10466 -230264,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Br)cc1,0,0.27594793,11246 -230280,CC1C(=O)N2CCCc3cc(NC(=O)COc4ccc(Cl)cc4)cc1c32,0,0.3190035,8887 -230284,O=C1Cc2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N1CCC3,0,0.28911963,10489 -230289,COc1ccc(CCC(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.26604933,11816 -230335,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccco1,0,0.19912899,16420 -230336,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CCCCC1,0,0.15243942,19819 -230341,CC(C)c1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.2917799,10340 -230347,NC(=O)CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.14271888,20462 -230367,Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)nc(=O)n2c1,0,0.24251418,13390 -230378,O=C(NC1CCS(=O)(=O)C1)C1CCCC1,0,0.21560027,15221 -230384,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.12715793,21476 -230394,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccccc1,0,0.34769633,7612 -230442,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1,0,0.12875439,21373 -230466,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)cc1,0,0.41439116,5322 -230477,CCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.25627908,12452 -230482,Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n(N)c1=O,0,0.14973879,19978 -230484,Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nncc1=O,0,0.07100743,23811 -230494,CCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.07946875,23597 -230500,COc1ccc(Cn2ccnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.22911741,14304 -230509,N#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.33833492,7982 -230518,O=C(NCc1cccnc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.1380933,20762 -230527,COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1OC,0,0.12810852,21420 -230536,COc1ccc(C(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.29977018,9905 -230579,Cc1cc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)no1,0,0.19479452,16735 -230580,CCC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12,0,0.13044149,21259 -230582,CC1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.10756297,22546 -230590,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)ccc1F,0,0.1829734,17611 -230609,Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c(C)c1,0,0.23299453,14031 -230612,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccccc3)nn2)s1,0,0.21033649,15599 -230619,O=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N1CCOCC1,0,0.122975275,21746 -230656,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.19252217,16910 -230669,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.23239912,14077 -230672,COc1ccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)cc1,0,0.2621907,12067 -230686,O=C(NC1CC(=O)N(c2ccccc2)C1)C1CC1,0,0.12871562,21379 -230697,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.15855165,19369 -230699,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.23464344,13922 -230701,COc1ccc(-n2nnnc2CNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.49875462,3221 -230719,COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1,0,0.22321725,14699 -230722,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCC1CCCO1,0,0.20761818,15797 -230727,COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC,0,0.44981995,4340 -230732,Cc1ccc(CNC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1,0,0.20128757,16251 -230733,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.20175366,16224 -230759,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc(F)c1,0,0.21154384,15513 -230770,Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)nn12,0,0.43263254,4768 -230778,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)c1,0,0.24950866,12909 -230836,Cc1nc2ccc(Oc3ccccc3)cc2s1,0,0.3223231,8720 -230841,[O-]c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.80124843,259 -230850,CC(NC(=O)c1ccccc1F)c1cccc2ccccc12,0,0.38647982,6241 -230859,O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1cccc(O)c1,0,0.38189188,6400 -230863,NC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1,0,0.19937322,16401 -230887,COc1ccc(-c2c(C(=O)O)c(-c3ccccc3)cn2C)cc1,0,0.39634934,5888 -230895,COc1ccccc1-c1ccc(SCC(=O)NC2CCCCC2)nn1,0,0.16869068,18627 -230910,O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1CCO,0,0.4398618,4578 -230923,Cc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1,0,0.24077183,13518 -230933,CC(=O)N1C(=O)/C(=N\N(C)c2ccccc2)c2ccccc21,0,0.48872837,3429 -230942,CCOc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1,0,0.166827,18765 -230963,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1c(F)cccc1F,0,0.06285196,23935 -230964,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1,0,0.34932676,7549 -230974,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.32948676,8389 -230986,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.26884547,11637 -230987,CCOC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.07767539,23649 -230990,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.1524061,19823 -230996,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.19915083,16417 -231022,CCOCCn1ccc2c(OCC(=O)Nc3ccccc3F)cccc2c1=O,0,0.40286237,5674 -231036,Cc1cccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.139344,20685 -231040,CCN1CCN(C(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.39295638,6001 -231050,O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.23323281,14014 -231079,Cc1c(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cccc1[N+](=O)[O-],0,0.3850297,6288 -231083,COc1cccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)c1,0,0.32511735,8591 -231107,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Cl)cc1,0,0.29786783,10011 -231108,COc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.27594793,11247 -231148,O=C1CCc2cc(S(=O)(=O)NC3CCCCC3)cc3c2N1CC3,0,0.23278989,14049 -231149,COC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.1692181,18592 -231150,CCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.3087996,9411 -231163,O=C(NCCO)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.44670278,4411 -231175,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc(Br)o1,0,0.14708383,20170 -231179,CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.39816648,5824 -231191,CCCCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O,0,0.12960893,21316 -231198,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCCO2,0,0.15781073,19409 -231203,O=C1CCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3,0,0.34555957,7690 -231208,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)C1,0,0.14855337,20062 -231228,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c(C)c1,0,0.2709419,11526 -231256,COc1ccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,0,0.24154504,13453 -231263,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)c(OC)c1,0,0.16211239,19116 -231266,Cc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C,0,0.06713081,23873 -231268,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.12735517,21465 -231276,CCn1ccc(=O)c2cc3c(cc21)OCO3,0,0.2597176,12223 -231312,CCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.05318206,24039 -231323,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1OC,0,0.5247195,2755 -231338,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc(F)cc1,0,0.14877167,20045 -231378,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1F,0,0.17972328,17857 -231381,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N(CC)C2CCCCC2)c2ccccc21,0,0.142998,20450 -231385,CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.11663389,22088 -231394,Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1,0,0.09074676,23240 -231396,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.39264995,6013 -231406,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1OC,0,0.20044963,16318 -231408,CN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.23006667,14250 -231409,O=C(NCCS(=O)(=O)NC1CCCC1)c1ccc(F)cc1,0,0.19760305,16528 -231446,Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.27135518,11494 -231447,CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2O1,0,0.2674859,11724 -231487,O=C(O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.2287995,14329 -231488,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1,0,0.19292718,16878 -231490,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4cccnc4)cc1c32,0,0.16258253,19078 -231513,Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.060774762,23964 -231521,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18404786,17533 -231527,Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1,0,0.1284184,21395 -231529,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccccc2OC)cc1,0,0.3632753,7046 -231530,COc1cccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.23394628,13972 -231535,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.28943917,10467 -231538,COc1cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc(OC)c1,0,0.20567952,15941 -231552,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccc(F)cc1,0,0.10808291,22524 -231553,CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.12800798,21423 -231554,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,0,0.3578845,7241 -231555,Cc1nnc(NC(=O)CSc2nccn2Cc2ccccc2)s1,0,0.19209956,16951 -231570,COc1cccc(C(=O)NCCS(=O)(=O)NCc2cccnc2)c1,0,0.24910255,12939 -231585,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)s1,0,0.17278683,18326 -231587,CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O,0,0.14743316,20144 -231589,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccccc1F,0,0.46072966,4082 -231596,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.20589451,15925 -231617,COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1,0,0.23873506,13651 -231621,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2,0,0.29514858,10168 -231631,O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1CCCO,0,0.39452535,5948 -231637,O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccco1,0,0.32641917,8533 -231640,O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.4993678,3212 -231651,COc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1OC,0,0.23332174,14006 -231654,CCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.19492322,16722 -231665,CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.05273809,24040 -231678,O=C(c1ccccc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.189716,17132 -231683,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1,0,0.2037683,16078 -231688,COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c(OC)c1,0,0.6354461,1300 -231719,C[C@]1(CC/C(=C/CO)CO)[C@H](CO)CC[C@@]23COC(=O)C2=CCC[C@@H]31,0,0.3141157,9126 -231726,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-],0,0.17254008,18349 -231757,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13901897,20705 -231763,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3F)cc2)cc1,0,0.2969943,10061 -231768,COc1cc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1OCc1ccccc1Cl,0,0.3539585,7382 -231772,CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.13108489,21206 -231787,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1C,0,0.14923735,20018 -231799,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.18545213,17440 -231804,Cc1cc(C)n(CC(=O)NNC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.091128886,23222 -231832,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)cc1,0,0.18281819,17627 -231839,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-],0,0.14530826,20297 -231871,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)cc1,0,0.14276668,20460 -231877,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1,0,0.14459947,20348 -231886,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C)s3)c2)CC1,0,0.33391914,8182 -231912,Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C,0,0.22712629,14434 -231914,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c1,0,0.11062009,22404 -231923,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.3238727,8658 -231933,Cc1ccc(OCCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.2751247,11287 -231942,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.18308438,17598 -231961,Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.24642712,13116 -231964,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O,0,0.13445799,20991 -231976,CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.18838763,17211 -231981,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.23695722,13782 -231983,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15674166,19486 -232002,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)s1,0,0.28912136,10488 -232010,Cc1ccc(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.111883335,22343 -232021,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O,0,0.20083389,16289 -232024,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCC(C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.050492436,24055 -232025,Cc1ccccc1C(=O)NNC(=O)c1ccc2nc[nH]c2c1,0,0.37531456,6608 -232027,CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.1881685,17232 -232030,CC1CCC2(CC1)NC(=O)N(CC(=O)NC1(C#N)CCCCC1)C2=O,0,0.14685556,20187 -232040,Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.15060253,19919 -232044,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)oc(C)c12,0,0.32744905,8482 -232048,Cc1cc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)c(C)o1,0,0.29034516,10409 -232051,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)ccc1F,0,0.18772557,17267 -232059,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cs1,0,0.4644627,4005 -232070,O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccc(F)c1,0,0.164831,18898 -232076,CC(=O)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.25779316,12370 -232091,CCN(CC(=O)NCc1cccs1)C(=O)CCC(=O)c1ccc(C)cc1,0,0.13686505,20835 -232097,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.16430265,18951 -232116,CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C,0,0.4774261,3712 -232136,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.219141,14995 -232140,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccccc2OC)N2CCCC2)c1,0,0.278468,11084 -232150,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.19454943,16753 -232176,O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1911577,17020 -232181,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1,0,0.28624728,10637 -232184,O=C(CCC(=O)c1cccs1)NCc1cccc(C(F)(F)F)c1,0,0.09024818,23265 -232188,COCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.1452039,20308 -232194,Cc1cnc(C(=O)OCC(=O)c2ccc[nH]2)cn1,0,0.12487611,21618 -232195,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1,0,0.1546794,19636 -232200,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1,0,0.10436049,22696 -232203,Cc1nn(CC(C)C)c(Cl)c1C(=O)NC1CCC(C)CC1,0,0.21593413,15199 -232208,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2)cc1,0,0.31125748,9280 -232215,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccccc2Cl)CC1,0,0.13208838,21135 -232230,CCCNC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.19917531,16415 -232251,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.17547765,18161 -232258,Cc1ccccc1OCCC(=O)OCC(=O)NCCc1ccccc1,0,0.08902649,23312 -232261,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCNC(=O)c1ccco1,0,0.07155281,23803 -232268,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CSC3(C)CCC(=O)N23)c(=O)[nH]c1=O,0,0.16873004,18624 -232276,COc1ccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c(OC)c1,1,0.26443288,11925 -232278,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccccc1,0,0.1632363,19024 -232289,COc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1Cl,0,0.17120722,18451 -232298,Cn1cccc1C(=O)NC1CCCCC1,0,0.24310876,13338 -232303,CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.23550875,13872 -232311,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(N)c2)cc1,0,0.5156761,2904 -232316,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.16372463,18988 -232319,O=C(COC(=O)c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14826964,20077 -232325,NC(=O)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.40988755,5479 -232326,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl,0,0.20707995,15839 -232332,COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1S(=O)(=O)N1CCOCC1,0,0.19907054,16425 -232335,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.16170159,19160 -232344,CCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.25123549,12799 -232351,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C,0,0.087530166,23356 -232356,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(C)ccn2)cc1,0,0.22402704,14647 -232358,Cc1ccc(C(=O)CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.13720818,20818 -232361,O=C(CNC(=O)c1cn2ccccc2n1)Nc1ccc(F)c(F)c1,0,0.08493398,23426 -232366,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccc(F)cc1,0,0.12633948,21533 -232430,CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C(=O)N(C)C)c1C,0,0.25237,12733 -232436,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C)cc2)sc(C(=O)N(C)C)c1C,0,0.25727051,12406 -232444,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.36050934,7142 -232449,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCCCC4)cc3)c2)CC(C)O1,0,0.19314419,16862 -232477,CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1,0,0.19197956,16963 -232485,COc1cccc(-c2nnn(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)n2)c1,0,0.15532325,19584 -232491,CC(C)CN(C(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14052881,20609 -232499,CC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.18777302,17264 -232511,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)oc1C,0,0.2769231,11186 -232513,O=C(COC(=O)c1nc(Cl)ccc1Cl)NNC(=O)c1ccccc1,0,0.19075586,17053 -232515,CC(=O)c1cc(Cl)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2119234,15487 -232527,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.19908956,16424 -232559,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1,0,0.30241442,9756 -232599,O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCCCC1,0,0.23677686,13793 -232631,COc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,0,0.3957259,5911 -232634,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc[nH]3)CC2=O)cc1,0,0.10534582,22655 -232648,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.25291213,12699 -232650,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.15425651,19673 -232658,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)Cc1cccs1,0,0.08260655,23491 -232661,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1F,0,0.1384463,20740 -232676,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.11705888,22069 -232681,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc2c(s1)CCCCC2,0,0.32279256,8700 -232685,Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.17720786,18046 -232694,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.08856253,23324 -232699,CCOC(=O)c1ccccc1NC(=O)C1=COCCO1,0,0.21563226,15219 -232712,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1,0,0.18447767,17508 -232718,COCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.098321795,22979 -232719,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1CC,0,0.1815226,17725 -232732,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CCS(=O)(=O)C1,0,0.09475234,23114 -232735,O=C(OCC(=O)N1CCCC1=O)c1cc(Cl)ccc1O,0,0.16259693,19076 -232744,COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4Cl)noc3C)nc2c1,0,0.35122436,7487 -232752,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCC2)CC1,0,0.07765279,23650 -232753,NC(=O)C1CCN(C(=O)c2cc3ccccc3cc2O)CC1,0,0.35873047,7214 -232763,Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)nc1,0,0.30605733,9552 -232791,Cc1ccc(C(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.43334234,4753 -232797,CC(C)CN(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1,0,0.3992703,5780 -232805,Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1C,0,0.10248916,22802 -232822,CCOC(=O)C1=C(COC(=O)COc2ccccc2OCC)NC(=O)NC1C,0,0.123480976,21716 -232829,CCOc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.095843725,23068 -232835,CSc1ccccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,1,0.123693965,21698 -232862,O=C(NCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.16541687,18860 -232865,COc1ccc(-c2nc(SC(C)C(=O)NCC3CCCO3)n[nH]2)cc1,1,0.14982665,19968 -232874,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.14354602,20417 -232895,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccs1,0,0.11329551,22273 -232924,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(=O)[nH]c1=O,0,0.14045762,20612 -232925,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O,0,0.25890085,12291 -232951,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1S(=O)(=O)N(C)C,0,0.40496388,5617 -232958,CN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1,0,0.19316947,16859 -232961,CCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Br)cc1,0,0.12798105,21426 -232971,Cc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1[N+](=O)[O-],0,0.5781349,1959 -233007,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.12354656,21708 -233014,Cc1ccc(OCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.16718891,18745 -233017,COCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.40978906,5482 -233027,CC(C)Cn1c(N)c(C(=O)CSc2ncccn2)c(=O)n(C)c1=O,0,0.16477667,18902 -233058,O=C(CSc1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.18843408,17210 -233066,CCc1noc(C)c1C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,0,0.6644438,1012 -233091,COc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)c(OC)c1,0,0.23931049,13608 -233115,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.23440771,13940 -233117,Cc1nnc(NC(=O)C2=COCCO2)s1,0,0.17635788,18111 -233121,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12447708,21644 -233127,COc1ccccc1NC(=O)C(C)OC(=O)C1CCC(C(C)(C)C)CC1,0,0.12977944,21308 -233149,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1,0,0.14359751,20413 -233151,CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnccn2)c2ccccc21,0,0.4271989,4933 -233164,CC(Sc1nnc(N)s1)C(=O)NC1CCCCC1C,0,0.067571685,23864 -233167,O=C(Nc1ccccc1N1CCCC1)c1ccc(N2CCCC2=O)cc1,0,0.33723116,8028 -233212,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NCc1ccccc1,0,0.103188224,22763 -233223,CCOc1ccc(CCNC(=O)c2c(C)noc2C)cc1OCC,0,0.31117225,9288 -233236,COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.19750187,16541 -233241,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.27622494,11227 -233269,CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.4557408,4189 -233299,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccccc1Cl,0,0.25659794,12428 -233302,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1F,0,0.31222114,9230 -233311,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.1423975,20486 -233341,CC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1,0,0.14024754,20632 -233348,CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCCCC1,0,0.061440945,23952 -233366,O=C(NCC(=O)N1CCCCCCC1)c1ccccc1Br,0,0.07743702,23656 -233370,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.089644805,23288 -233373,COc1ccc(-c2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.22546366,14543 -233375,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(N(C)C)cc1,0,0.1657016,18836 -233384,CCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.11692908,22075 -233390,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)CC1,0,0.24556315,13161 -233391,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(COc2ccccc2)cc1,0,0.19979417,16365 -233401,CC(Oc1ccccc1F)C(=O)NNC(=O)CCNC(=O)c1ccco1,0,0.054169774,24033 -233410,COc1cccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1OC,0,0.35552529,7327 -233418,CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NCC1CCCO1,0,0.11156296,22361 -233422,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1,0,0.129303,21336 -233456,COc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cn1,0,0.22270694,14730 -233459,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC1,1,0.2886613,10514 -233463,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2134953,15359 -233473,Cc1cc(Br)ccc1NC(=O)CNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19658136,16611 -233492,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC(C)O1,0,0.22721955,14432 -233501,Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.20782784,15778 -233504,CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16797076,18686 -233514,CCc1noc(C)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.38706502,6214 -233563,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(Br)cc1,0,0.20946924,15661 -233566,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCC3)cc2)cc1,0,0.45496213,4204 -233569,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.13674092,20848 -233578,CC(=O)NC(CC(=O)NNC(=O)c1cccs1)c1ccccc1,0,0.16786923,18691 -233598,Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCO)cc1,0,0.36880267,6837 -233601,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)c(C)s2)c(=O)[nH]c1=O,0,0.13573384,20919 -233613,COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c(C)c2c1,0,0.30185407,9789 -233624,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.15287067,19788 -233627,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C(C)(C)C)cc3)c2)CC1,0,0.11991469,21927 -233644,O=C(COC(=O)CCc1ccccc1)NC1CCS(=O)(=O)C1,0,0.11716263,22065 -233649,Cc1ccc(C)c(OCCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.14260624,20471 -233683,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCCC1,0,0.17708533,18065 -233687,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.11896481,21970 -233711,COC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C,0,0.26230076,12062 -233725,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17817536,17980 -233739,CC1CN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC(C)O1,0,0.27652085,11211 -233757,Cc1cccc(C)c1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.093747176,23146 -233758,CC(OC(=O)CCOc1ccccc1)C(=O)NC1CC1,0,0.12013731,21915 -233773,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccccc2s1,0,0.24632512,13122 -233780,COCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3160289,9023 -233790,COCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13190676,21147 -233797,Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1C,0,0.51764363,2873 -233825,O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1=COCCO1,0,0.40879822,5510 -233876,CCOc1ccc(OCCC(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.17345724,18285 -233884,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F,0,0.25807688,12345 -233894,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.30705464,9495 -233899,O=C(NNC(=O)c1ccco1)c1csc(N2CCOCC2)n1,0,0.19721556,16562 -233912,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.24810551,13007 -233924,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O,0,0.2908366,10383 -233928,COc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)c(OC)c1,0,0.28545228,10679 -233940,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.25151506,12785 -233941,NC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,0,0.20507415,15978 -233947,COc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2ccc(Br)cc2)cc1,0,0.20866944,15725 -233953,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14014976,20638 -233964,NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-],1,0.27527475,11279 -233967,O=C(Nc1ccccc1Br)c1ccc(N2CCCC2=O)cc1,0,0.35349122,7396 -233968,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C)cn1,0,0.34053093,7897 -233969,CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)NC1C,0,0.10399509,22715 -233972,Cc1cc(C)c(NC(=O)COC(=O)CCn2c(C)csc2=O)c(C)c1,0,0.16799657,18682 -233973,Cc1ccnc(NC(=O)c2cc3ccccc3o2)c1,0,0.44330555,4502 -233974,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.07360246,23751 -233978,Cc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.16534933,18867 -233985,COc1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C#N)cc3)CC2)cc1,0,0.13160479,21172 -233993,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1,0,0.20355505,16088 -233998,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.11770337,22037 -234022,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.32969442,8377 -234038,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.067506246,23866 -234053,CCOc1ccccc1OCC(=O)OCC(=O)c1c(C)[nH]c2ccccc12,0,0.3642875,7006 -234088,N#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,0,0.1207422,21874 -234091,CCc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.20966932,15645 -234128,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C2SCCS2)cc1,0,0.18016441,17822 -234145,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC,0,0.37385526,6651 -234158,CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.26715058,11746 -234162,CCC(C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.13753523,20796 -234174,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.2982663,9983 -234184,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O,0,0.25062987,12834 -234196,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.67316294,943 -234204,CN(c1ccc(OCC(=O)OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26866725,11647 -234225,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ncccc2C)cc1,0,0.2379027,13715 -234226,O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09719219,23026 -234228,CCCCn1c(N)c(N(CCOC)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.14617252,20231 -234233,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O,0,0.12442863,21648 -234244,COc1cccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c1,0,0.1487319,20050 -234259,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1C)CC2,0,0.30099192,9841 -234261,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20789628,15773 -234264,Cc1cc(SCC(=O)NCC(c2cccs2)N2CCOCC2)c(C)cc1Br,0,0.25577998,12483 -234267,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1Cc1ccccc1,0,0.27950835,11014 -234271,Cc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.23267749,14059 -234272,CCN(CC(=O)Nc1ccccc1OC)C(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.2404522,13537 -234282,COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(OC)c1,0,0.19975556,16372 -234304,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=O)[nH]c1=O,0,0.22796972,14375 -234309,CC1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.2056687,15942 -234325,CC(CCc1ccccc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.28822106,10539 -234331,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.059510447,23977 -234348,Cc1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.38312778,6359 -234354,Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.09102489,23227 -234365,Cc1cc(C)cc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1,0,0.07681094,23676 -234395,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC2CCCCC2)cc1,0,0.14211777,20508 -234404,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccccc1,0,0.09344572,23157 -234410,C=CCN(CC=C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.23176597,14125 -234424,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.14325033,20435 -234429,Cc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1264397,21525 -234448,COc1cc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.30702752,9502 -234461,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.09160442,23206 -234466,Cc1cc2occ(CC(=O)N(CCC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2cc1C,0,0.24255255,13384 -234470,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccncc2)c1,0,0.255555,12497 -234497,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1,0,0.35592282,7303 -234522,Cc1cc(C)cc(OCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.14729688,20155 -234549,O=C(COC(=O)CCC(=O)c1ccccc1)NCCc1ccccc1,0,0.111595325,22356 -234552,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.08780717,23349 -234583,Cc1c(C(=O)NCC2CCCO2)oc2c(Cl)cccc12,0,0.26420456,11942 -234584,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c(=O)c2c1C,0,0.20866486,15726 -234593,Cc1cc(C)cc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.11823214,22012 -234605,CCc1ccc(N2CC(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1,0,0.17137182,18439 -234611,CC(OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.30775866,9456 -234626,CCN(C(=O)CSc1nc2ccccc2o1)C1CCS(=O)(=O)C1,0,0.18009551,17831 -234629,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(-n2cccc2)c1,0,0.27954534,11011 -234630,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccccn2)cs1,0,0.26809275,11682 -234640,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.32966343,8380 -234648,CC(C)CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13798729,20770 -234650,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.18098597,17774 -234653,COc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(C)cc2)cc1,0,0.21101132,15553 -234660,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc(Cl)cc1,0,0.42374453,5036 -234664,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(OC)c(S(N)(=O)=O)c3)c(C)c2c1,0,0.19276488,16888 -234667,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.18147837,17735 -234699,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1637738,18983 -234707,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12077967,21872 -234708,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1,0,0.14806989,20092 -234721,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.18008523,17833 -234735,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1N1CCCC1,0,0.09257475,23178 -234758,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.12066159,21882 -234766,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.114628464,22209 -234772,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1C,0,0.07988277,23585 -234776,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1C,0,0.1530767,19766 -234782,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1,0,0.16925462,18587 -234787,O=C1COc2ccc(C(=O)COc3ccc(Cl)cc3Br)cc2N1,0,0.29245815,10308 -234801,COc1cccc(COC(=O)CSCC(=O)Nc2cccc(C)c2)c1OC,0,0.10379031,22727 -234807,CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccccc2C)c(=O)[nH]c1=O,0,0.08245854,23499 -234810,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C,0,0.2847493,10724 -234813,CC(C)Cc1ccc(C(C)NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.23332493,14005 -234819,CSc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.12305263,21742 -234825,O=C(C1=COCCO1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,0,0.33827165,7985 -234841,O=C(COC(=O)c1cccc(Br)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.13941473,20677 -234850,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.25496605,12537 -234866,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC(=O)NC1CCCCC1,0,0.15165399,19859 -234867,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.22785625,14385 -234877,COc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c(OC)c1,0,0.17824653,17977 -234884,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1O,0,0.37481737,6623 -234910,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.22068533,14884 -234923,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1,0,0.2860688,10650 -234931,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.1018286,22817 -234936,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1nnc(-c2ccccc2)o1,0,0.19716932,16567 -234954,COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1,0,0.19476397,16739 -234956,CC(NC(=O)CCC(=O)c1ccccc1)c1ccc(F)cc1,0,0.20082472,16290 -234972,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.16647367,18789 -234978,CN1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.121751726,21812 -234983,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCOc1ccc(C(C)(C)C)cc1,0,0.19859004,16459 -234986,CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.17935777,17896 -234994,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.22213525,14777 -235024,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.1444335,20357 -235034,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13142964,21184 -235037,COc1ccccc1C(=O)NCCC(=O)Nc1ccncc1,0,0.13115078,21204 -235040,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c1,0,0.10116471,22849 -235060,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1,0,0.16905965,18603 -235102,OC(CNCc1ccccc1)COc1ccccc1,0,0.3463255,7670 -235118,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1,0,0.104406364,22694 -235119,CC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1,0,0.18447405,17509 -235126,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O,0,0.118217446,22014 -235131,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)cc1OCC,0,0.18877552,17188 -235138,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.10074402,22869 -235151,CCCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13440996,20997 -235165,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCCc3ccccc32)c(C)c1,0,0.17747551,18023 -235170,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(F)cc3)CC2)c(C)c1,0,0.07354856,23754 -235173,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c(C)c1,0,0.15615076,19529 -235201,C=CC(=O)N(CCC)C(c1ccccc1)c1ccccc1OC,0,0.4363477,4679 -235212,CCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1OCC,0,0.19232881,16935 -235226,CCCc1cc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)sc1C,0,0.2373023,13758 -235234,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1(C#N)CCCCC1,0,0.07593873,23698 -235257,Cc1ccccc1OCC(=O)OCC(=O)N1CCCc2ccccc21,0,0.113449395,22266 -235264,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.2378102,13722 -235276,NC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.18031861,17813 -235299,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.3932835,5988 -235302,CC(Sc1nccn1C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.12536165,21591 -235304,CCc1ccccc1NC(=O)CNC(=O)c1ccccc1OCc1c(C)noc1C,0,0.28370357,10786 -235310,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.26757428,11717 -235333,CC(OC(=O)c1ccc(Cl)nc1)C(=O)N1CCc2ccccc21,0,0.3205712,8805 -235335,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1nnc(-c2ccccc2)o1,0,0.03833884,24104 -235341,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cccnc1Cl,0,0.26792338,11691 -235345,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.20484899,15998 -235350,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1,0,0.11983263,21933 -235357,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCC2CC2)on1,0,0.19938879,16400 -235370,CC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.15815409,19389 -235373,Cc1cccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1,0,0.19215518,16950 -235385,CC(C)Cc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.122308575,21788 -235399,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Cc1ccccc1,0,0.25396624,12614 -235442,CCCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18759492,17276 -235456,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc3ccccc3n2)c1,0,0.35941637,7185 -235457,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=COCCO2)cc1,0,0.13910452,20699 -235465,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2ccc(Cl)cc2)CC1,0,0.23700248,13778 -235466,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.20639728,15883 -235472,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1C,0,0.1958149,16671 -235478,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.17780063,18003 -235490,C=CCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCC=C,0,0.289123,10487 -235497,N#Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.25421712,12594 -235510,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.29827318,9981 -235518,CCOc1ccc(CCNC(=O)COC(=O)C2CC2)cc1OCC,0,0.07525038,23713 -235533,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSc1ccccc1,0,0.091136515,23221 -235541,COc1ccccc1C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.06937382,23834 -235542,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c(O)c1,1,0.25904343,12281 -235556,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)c1,0,0.18603325,17396 -235559,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1,0,0.11836671,22006 -235564,Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)nc1,0,0.15401904,19685 -235573,C/C=C/c1ccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c(OC)c1,0,0.43110156,4820 -235581,CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.1737492,18265 -235598,O=C(NCCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3869329,6218 -235601,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccn3)CC2)c(C)c1,0,0.08842314,23328 -235608,COc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.18957293,17140 -235613,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.30159032,9805 -235630,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccs1,0,0.1632676,19021 -235655,Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.17162544,18413 -235667,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1,0,0.1384135,20744 -235681,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C,0,0.22557297,14533 -235691,CCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.13707183,20824 -235702,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.24117163,13489 -235708,COc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.19758499,16531 -235720,CN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14853378,20064 -235738,CCOc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OCC,0,0.16173516,19154 -235743,COc1cc2ccccc2cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23790358,13714 -235764,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.18157223,17720 -235780,CCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.19601412,16654 -235816,COc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1,0,0.342899,7805 -235820,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cn2ccccc2n1,0,0.36651784,6907 -235827,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.30414248,9651 -235839,CC1CN(C(=O)c2cc3ccccc3cc2O)CC(C)O1,0,0.42953336,4863 -235848,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O,0,0.113715515,22250 -235870,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.103520304,22739 -235881,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1NCCO,0,0.12509905,21606 -235884,Cc1ccc(C)c(-c2csc(NC(=O)C3=COCCO3)n2)c1,0,0.49852338,3225 -235914,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.25225067,12742 -235921,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.17251463,18352 -235931,CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15109281,19893 -235932,COc1ccc(CCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.14180951,20529 -235978,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(C)c1O,0,0.3388056,7969 -235979,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.18242455,17655 -236000,Cc1ccccc1NC(=O)C(C)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1,0,0.25826007,12335 -236015,Cc1cccc(NC(=O)CCC(=O)c2cccs2)n1,0,0.13516355,20950 -236022,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.24008678,13555 -236041,CCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.06916027,23838 -236050,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.26799428,11685 -236054,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.19346546,16840 -236100,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.28149864,10918 -236103,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.22169094,14814 -236116,CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14690089,20185 -236127,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCCCC1,0,0.2648943,11890 -236137,Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5ccc(Cl)cc5s4)CC3)c2c1C,0,0.53936505,2502 -236138,Cc1sc2ncnc(N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)c2c1C,0,0.49837163,3226 -236150,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.06952631,23831 -236156,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(F)cc1)CS2,0,0.10265384,22790 -236166,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccccc1F,0,0.13641928,20872 -236169,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.31242743,9220 -236176,O=C1CCCN1C(=O)COc1ccc([N+](=O)[O-])cc1,0,0.06843552,23856 -236177,O=C(CSc1ccc(Br)cc1)NC1CCS(=O)(=O)C1,0,0.18050824,17805 -236178,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(Cc2ccccc2)CC1,0,0.08190799,23517 -236182,O=C(COc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.20717187,15829 -236208,COc1ccc2oc(C(=O)Nc3nccs3)c(C)c2c1,0,0.5011495,3176 -236227,COc1ccc(OC)c(CN2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1,0,0.12391555,21680 -236247,Cc1ccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.39089507,6072 -236253,N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.13345557,21041 -236271,COCCN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.149837,19967 -236319,O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.39499933,5930 -236336,COc1ccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c(OC)c1OC,0,0.25843835,12321 -236374,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1,0,0.15898196,19341 -236377,Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1,0,0.26446536,11920 -236393,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O,0,0.11130536,22376 -236438,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,0,0.107419185,22552 -236457,Cc1csc(=O)n1CC(=O)OCC(=O)c1ccc(Br)cc1,0,0.1752971,18176 -236478,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1,0,0.20615871,15901 -236487,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)c3ccccc3Cl)c2)CC1,0,0.38286817,6369 -236488,CC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1792924,17903 -236498,CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C,0,0.29944623,9930 -236513,Cc1cccc(C)c1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.116138324,22112 -236540,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.19624853,16633 -236560,CN(C)C(CNC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccco1,0,0.19783616,16513 -236582,Cc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.15114513,19891 -236587,CC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.33467686,8153 -236590,CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O,0,0.26451454,11916 -236599,CC(OC(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.1299707,21297 -236601,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.13724004,20816 -236635,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1,0,0.16366912,18990 -236636,COc1ccccc1N1CC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1=O,0,0.27484435,11305 -236640,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.29122147,10364 -236642,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.12958384,21318 -236658,CCOc1ccc2oc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)c(C)c2c1,0,0.20254855,16162 -236661,COc1cc(OC)c(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.3399497,7928 -236668,CCCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OC,0,0.097494006,23010 -236674,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1,0,0.08742683,23361 -236688,O=C(Cc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17262214,18340 -236693,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.106163636,22619 -236694,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.43151498,4803 -236699,CCCCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,0,0.08344818,23464 -236710,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.1954606,16689 -236730,COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.14808811,20091 -236731,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.15514527,19599 -236733,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F,0,0.4510137,4306 -236759,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,1,0.8213225,207 -236773,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,0,0.8356196,179 -236794,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.14002219,20643 -236795,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)no1,0,0.328376,8440 -236802,CCOc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.20046785,16315 -236815,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1C,0,0.14120275,20571 -236827,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.25564542,12490 -236830,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O,0,0.15660249,19497 -236832,CC(C)(C)N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.12701605,21491 -236841,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2C)cc1,0,0.2969476,10063 -236859,Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1,0,0.27840644,11087 -236865,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0,0.25575244,12485 -236873,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.33424568,8171 -236901,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0,0.61458725,1515 -236951,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1c(C)csc1=O,0,0.1223101,21787 -236952,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)c1,0,0.30701122,9503 -236962,Cc1cccc(C)c1NC(=O)CNC(=O)Cn1nc(C)c(C)c(C#N)c1=O,0,0.21223567,15452 -236966,COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N(C)C,0,0.4537167,4234 -236967,COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC,0,0.26629615,11802 -237015,Cc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.07422108,23741 -237021,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C)cc3)CC2)cc1,0,0.11130956,22375 -237038,CC(Sc1ccccc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.13544904,20934 -237046,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)cc1,0,0.26891875,11629 -237066,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1,0,0.11754955,22046 -237078,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cnccn1)c1ccccc1,0,0.30788746,9448 -237084,COc1cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc(OC)c1,1,0.45177305,4292 -237085,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1cccc(F)c1,0,0.19700909,16579 -237100,CC(C)(CNC(=O)c1ccc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.20238806,16175 -237121,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14526668,20302 -237122,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1,0,0.15669328,19488 -237139,O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,0,0.13000254,21296 -237142,Cc1cc(OCC(=O)OCC(=O)NCc2ccco2)ccc1Cl,0,0.1645798,18913 -237173,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1cccnc1Cl,0,0.31180945,9255 -237195,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.14482063,20335 -237200,Cc1cccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c1O,0,0.28570262,10673 -237217,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C,0,0.3768338,6552 -237218,COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C(C)Oc3ccc(F)cc3)cc2)cc1,0,0.43840042,4611 -237221,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)CC1,0,0.17909239,17913 -237223,CCOC(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1,1,0.48530614,3510 -237226,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1=COCCO1,0,0.31335375,9162 -237227,CC1CC(C)CN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.105256215,22661 -237241,COc1ccccc1CNC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.40390867,5645 -237242,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c2ccccc2n1,0,0.123381756,21721 -237270,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C,0,0.08911851,23307 -237275,CCOc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.17009504,18521 -237298,COc1cc(C(=O)OCC(=O)NC2CCCCCC2)ccc1OCC(C)C,0,0.15695462,19466 -237299,COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(C)C,0,0.20436913,16036 -237302,COc1cc(OC)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl,0,0.2846095,10730 -237305,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)C1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.055569593,24019 -237363,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c1,0,0.13023008,21276 -237367,COc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c(OC)c1,0,0.17244968,18357 -237384,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1cccs1,0,0.10435844,22697 -237393,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.0789194,23613 -237402,Cc1cc(C)c(C(=O)COC(=O)CCn2c(C)csc2=O)cc1C,0,0.13864501,20727 -237421,CC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(S(N)(=O)=O)cc1,0,0.44258755,4512 -237422,CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(S(N)(=O)=O)cc1,0,0.20393965,16068 -237436,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCO1,0,0.07759275,23653 -237448,CCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.090126306,23270 -237458,CC(C)(C)c1csc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)n1,0,0.22042291,14902 -237484,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1ccsc1,0,0.19490257,16723 -237489,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O,0,0.27555898,11263 -237495,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.09517338,23101 -237511,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.15143573,19875 -237516,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.12583098,21559 -237521,COc1ccccc1NC(=O)C(C)OC(=O)COc1cccc2c1OC(C)(C)C2,0,0.17347556,18283 -237525,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1CCOCC1,0,0.12600258,21553 -237527,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1924373,16927 -237541,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)C1,0,0.2940943,10231 -237542,Cc1ccc(NC(=O)c2cc3ccccc3o2)nc1,0,0.42798024,4907 -237611,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.10342556,22747 -237622,COc1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC,0,0.065179884,23898 -237647,CCOc1ccc(CCNC(=O)COC(=O)C2=NNC(=O)CC2)cc1OCC,0,0.11478061,22199 -237662,Nn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1,0,0.0647646,23906 -237667,COc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.09594007,23063 -237680,O=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.30482224,9619 -237683,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.42515567,4984 -237693,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccc(Cl)cc1,0,0.2675981,11716 -237703,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(Cl)c(Cl)c1,0,0.42715508,4935 -237708,CCCn1c(=O)n(C)c(=O)c2c(SC(C)C(=O)NCC3CCCO3)nc(CC(C)C)nc21,0,0.18210761,17683 -237729,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.0920431,23194 -237730,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(C/C=C/c2ccccc2)CC1,0,0.07606703,23692 -237740,COc1ccccc1C(=O)NC(=O)COc1cc(Cl)ccc1Cl,0,0.364977,6975 -237760,Cc1ccc(C(=O)Nc2ncccc2O)o1,0,0.32140398,8766 -237763,Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1F,0,0.43219078,4781 -237842,Cc1cc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1,0,0.21735096,15100 -237861,N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2N)CCCCC1,0,0.16168618,19162 -237895,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.14871146,20053 -237901,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)cc1,0,0.33059353,8339 -237903,CCC(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1,0,0.09032575,23261 -237918,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1,0,0.4459678,4434 -237931,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.2694488,11603 -237934,CCN(CC1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.19217132,16948 -237938,Cc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c(O)c1,0,0.33033466,8354 -237940,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.20340809,16096 -237941,COc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1,0,0.16803342,18676 -237946,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CC1,0,0.11751572,22048 -237953,C=CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.08626272,23389 -237968,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1C,0,0.3585001,7224 -237970,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.1063481,22611 -237997,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CC1CCCC1,0,0.121180184,21851 -238004,COc1ccc(NC(=O)CSCC(=O)N(C)CCOc2ccc(Cl)cc2)cc1,0,0.08096106,23551 -238039,COc1ccccc1C(=O)NCCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.17946237,17890 -238042,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)o1,0,0.05236014,24042 -238047,O=C(NNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.5574778,2226 -238063,CCOc1cc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc(Cl)c1OC,0,0.5328318,2619 -238100,COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.15947025,19312 -238127,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.12766534,21446 -238133,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12,0,0.18855175,17204 -238145,COC(=O)[C@@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C,0,0.2619695,12083 -238157,Nc1nc2c(ncn2C2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0,0.27472726,11315 -238180,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1,0,0.36051407,7141 -238187,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.39471522,5943 -238202,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2)cc1O,0,0.47790864,3702 -238203,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,0,0.30539134,9588 -238228,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2657973,11836 -238234,CCc1noc(C)c1C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.156239,19523 -238246,CN1CCN(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CC1,0,0.14850031,20067 -238247,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccccc2)o1,0,0.1588304,19354 -238248,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCOc1ccc(OC)cc1,0,0.25412706,12602 -238266,CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)c1ccccc1,0,0.4138201,5342 -238271,CCOc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1OCC,0,0.1524367,19821 -238272,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(C)cn1,0,0.14773777,20118 -238273,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccccc2)cc1,0,0.22000033,14932 -238280,Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc1,0,0.319034,8883 -238285,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1OC,0,0.12714565,21477 -238286,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1C,0,0.14821035,20082 -238298,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.1396756,20666 -238299,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.37244618,6697 -238309,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14433321,20364 -238313,Cc1cc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)c(C)s1,0,0.49291402,3340 -238323,COc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(=O)NC1CC1,0,0.09192211,23197 -238328,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.14805225,20093 -238332,COc1ccccc1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2902807,10414 -238333,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.6576885,1078 -238337,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.14742938,20145 -238345,Cc1ccccc1N1CC(C(=O)N2CCc3ccccc32)CC1=O,0,0.28293583,10836 -238365,CCOc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.3681871,6855 -238368,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.12018845,21913 -238377,CCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc1OC,0,0.3380523,7998 -238392,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccnc1Cl,0,0.16670871,18775 -238393,CC(=O)N1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1,0,0.082637675,23488 -238409,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.18911806,17166 -238411,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.28416336,10758 -238413,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-],0,0.179516,17881 -238430,COc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2OC)cc1,0,0.14182824,20527 -238433,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O,0,0.13910152,20700 -238462,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccccc1Cl,0,0.20200706,16199 -238472,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.17871867,17941 -238482,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.06258802,23938 -238492,CCCCn1c(N)c(N(CCOC)C(=O)c2sc3ccccc3c2Cl)c(=O)[nH]c1=O,0,0.24787794,13027 -238520,Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1CC1CCCO1,0,0.14540495,20291 -238527,CCOc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.20916264,15697 -238530,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.19528298,16700 -238539,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3810745,6421 -238540,CN(CC(=O)Nc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.29779285,10017 -238597,COc1ccc(CNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1,0,0.32940295,8393 -238598,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.25356042,12642 -238600,O=C(COC(=O)c1cccs1)Nc1nnc(-c2ccccc2)o1,0,0.10390547,22720 -238644,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.09813133,22987 -238657,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nc[nH]c2c1,0,0.4851703,3515 -238666,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.08241785,23500 -238667,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccccc1Cl)(C3)C2,0,0.18056135,17803 -238672,Cc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1,1,0.3551912,7339 -238680,Cc1ccc(Sc2ncccc2C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c(C)c1,0,0.32667994,8516 -238687,CCCn1c(SC(C)C(=O)N2CCOCC2)nc2ccc(Br)cc2c1=O,0,0.29601917,10111 -238705,Cc1ccc(-c2nc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.21923888,14985 -238718,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.2316544,14134 -238720,CC(Sc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.16100886,19207 -238724,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.3539076,7385 -238761,Cc1ccc(C(=O)Nc2ncccc2O)cc1S(=O)(=O)N1CCCCC1,0,0.2166979,15148 -238763,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.1795254,17877 -238765,CN(CC(=O)NC1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29119694,10366 -238791,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c1,1,0.11968021,21942 -238814,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O,0,0.13922729,20693 -238824,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.21665071,15151 -238829,CCOc1ccc(OCCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.30680606,9515 -238837,O=C(COC(=O)c1cc(Br)ccc1O)NC1CCCCCC1,0,0.20580645,15937 -238848,Cc1csc(SCC(=O)Nc2nccs2)n1,0,0.17891887,17925 -238853,N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CCCCC1,0,0.24207361,13409 -238859,COc1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)c(OC)c1,0,0.18172137,17711 -238867,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N(C)C,0,0.4616803,4063 -238870,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.110755704,22397 -238871,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1,0,0.1150053,22188 -238877,COC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C)c1C,0,0.1755619,18157 -238899,O=C(OCC(=O)N1CCCC1=O)c1ncc(Cl)c(Cl)c1Cl,0,0.13744223,20802 -238904,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.09842082,22969 -238908,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.27920136,11034 -238925,Cc1ccc2c(CC(=O)NNC(=O)c3ccncc3)coc2c1,0,0.29061058,10397 -238933,N#CCCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1ccc(F)cc1,0,0.15588379,19549 -238938,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(F)ccc2C)cc1,0,0.0808785,23554 -238947,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1,0,0.19796263,16501 -238970,COc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1,0,0.23658244,13802 -238984,CC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(F)c1F)CS2,0,0.056002278,24016 -238985,CCN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCCCC1,0,0.11881388,21979 -239015,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)c1,0,0.32340592,8678 -239022,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2=COCCO2)cc1,0,0.2751113,11291 -239023,O=C(NCc1ccncc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.15324184,19748 -239025,O=C(Nc1nnc(SCc2ccccc2)s1)C1=COCCO1,0,0.18929985,17158 -239026,Cc1cc(C)c(OCC(=O)NCC(C)(C)N2CCOCC2)c(C)c1,0,0.15391856,19695 -239042,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.12240646,21780 -239043,CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C)C1CCS(=O)(=O)C1,0,0.17662536,18095 -239046,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccccc2)cc1,0,0.13361855,21033 -239047,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccn2)cc1,0,0.14754379,20138 -239061,CCCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.5398478,2487 -239064,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(N)s1,0,0.04082928,24095 -239073,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C,0,0.29132837,10358 -239085,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.1248181,21622 -239094,Cc1ccsc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.34491923,7728 -239125,O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc2c(c1)OCO2,0,0.19441225,16765 -239135,Cc1ccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.3001578,9882 -239138,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.22358508,14677 -239142,Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.069624,23827 -239144,Cc1ccc(NC(=O)CCC(=O)c2cccs2)nc1,0,0.14590393,20259 -239172,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.2644477,11922 -239175,CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,0,0.3416453,7855 -239176,Cc1ccccc1OCCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.10714262,22568 -239178,Cc1cccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1O,0,0.19809607,16494 -239180,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.21246088,15433 -239182,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11284635,22298 -239187,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1OCC,0,0.2982479,9985 -239189,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18322611,17593 -239201,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(c1cccs1)N1CCOCC1,0,0.1350889,20954 -239202,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.22708492,14439 -239231,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.12993549,21301 -239255,CCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12070793,21877 -239270,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.14787564,20109 -239286,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1,0,0.23325627,14011 -239291,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.3046653,9628 -239316,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1c(F)cccc1Cl,0,0.20538695,15961 -239331,Cc1cccc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1O,0,0.11539397,22163 -239336,Cc1cccc(N(Cc2ccccc2)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.30198935,9784 -239376,O=C(COC(=O)C1=COCCO1)NC1CCCCC1,0,0.14613715,20236 -239378,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1,0,0.14799736,20099 -239381,CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.1602837,19253 -239404,Cc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.052254386,24043 -239408,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.23949707,13594 -239425,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NCc2ccccc2)c1C,0,0.21310021,15380 -239434,N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.13441484,20994 -239446,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26963013,11596 -239451,CC(Oc1ccc(Br)cc1)C(=O)NCC(c1cccs1)N1CCOCC1,0,0.10054085,22879 -239455,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.13737787,20805 -239465,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O,0,0.115366675,22165 -239469,CSc1ccccc1NC(=O)CN(C)C(=O)Cc1c[nH]c2ccccc12,0,0.2763255,11221 -239488,O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.1770946,18061 -239495,CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2cccc(C)c2)cc1OCC,0,0.14378156,20398 -239499,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.18639578,17374 -239502,COc1cccc(CN(C)C(=O)CNC(=O)c2cccs2)c1OC,0,0.115061976,22185 -239512,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.15490335,19616 -239517,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1C,0,0.3061814,9542 -239524,CC(OC(=O)CCC1CCCC1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.14999278,19961 -239529,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.19310129,16864 -239530,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC(C)OC(C)C1,0,0.12375217,21695 -239537,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)nc1,0,0.43505794,4709 -239558,COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.16916126,18598 -239584,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.34584975,7683 -239588,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.18807401,17237 -239590,Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.25362477,12635 -239618,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCC1,0,0.12502603,21613 -239644,CC(=O)c1ccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.13584812,20911 -239649,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2ccccc2oc1=O,0,0.32558668,8566 -239665,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3(C#N)CCCCC3)CC2)cc1C,0,0.09585135,23066 -239675,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccn2)CC1,0,0.20126593,16256 -239699,O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.25645778,12436 -239710,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)F)cc1,0,0.34046915,7898 -239711,CC1CCCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)C1C,0,0.15714967,19455 -239713,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1,0,0.14306329,20445 -239716,COc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.12768649,21445 -239718,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.1943842,16771 -239725,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14230964,20493 -239740,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1,0,0.52824116,2700 -239743,O=C(COc1ccccc1)OCC(=O)N1CCCc2ccccc21,0,0.09167225,23205 -239760,Cc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1O,0,0.16179009,19145 -239783,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3c(Cl)cccc3c2C)c(=O)[nH]c1=O,0,0.28731224,10584 -239798,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.24364467,13311 -239819,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3[N+](=O)[O-])cc2N1,0,0.34330538,7791 -239824,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCCC2)c1,0,0.13327086,21049 -239827,Cc1ccnc(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.2898544,10434 -239838,Cc1n[nH]c(=O)c2c(NC(=O)CSc3c(Cl)cccc3Cl)oc(C)c12,0,0.5513894,2308 -239846,O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CC1,0,0.22869064,14337 -239851,O=C(NNC(=O)c1ccccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.30468222,9626 -239925,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.39298937,6000 -239961,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0,0.7351134,532 -239964,CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,0,0.17582057,18142 -239976,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.3695976,6805 -239977,CCCCCCCCCC(=O)OCC(O)CO,0,0.25787878,12363 -239980,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.53525496,2580 -239987,Nc1cccc(C(=O)O)c1,0,0.10631397,22614 -239996,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.4248133,5001 -240018,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC,0,0.4474015,4394 -240023,CC(CC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,0,0.107789986,22535 -240030,Cc1sc2nc(CSC(C)C(=O)Nc3ccccn3)[nH]c(=O)c2c1C,0,0.16492997,18892 -240059,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1,0,0.093064405,23166 -240060,Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.11033749,22414 -240069,O=C(COn1nnc2ccc(Cl)cc21)NC1CCS(=O)(=O)C1,0,0.13952416,20673 -240076,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCC(=O)Nc1ccccc1Br,0,0.4008516,5730 -240080,COCCN(C(=O)COC(=O)CCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12617794,21545 -240081,CCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.3186888,8898 -240097,COc1ccccc1OCC(O)COC(N)=O,0,0.20993502,15625 -240099,c1ccc2c(c1)[nH]c1cnccc12,0,0.40626413,5575 -240101,CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.4034128,5661 -240114,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.34796625,7600 -240117,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.26220033,12066 -240146,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.10278576,22782 -240147,CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccccc2)sc(C(=O)NC)c1C,0,0.38493088,6291 -240163,Cc1ccc2c(c1)N(CC(=O)Nc1nccs1)C(=O)CO2,0,0.12794155,21431 -240164,Cc1cc2c(cc(C(=O)OC(C(=O)NC3CCCCC3)C(C)C)n2C)o1,0,0.13511147,20951 -240177,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1,0,0.16514248,18882 -240181,Cc1cccc(C)c1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.42236975,5081 -240184,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.18361843,17562 -240193,COc1cccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1,0,0.17462958,18218 -240229,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.3887901,6147 -240231,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)n3C)cs2)n1,0,0.22185281,14798 -240246,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.18545482,17439 -240256,COCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24545813,13167 -240265,CN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13149965,21182 -240292,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.40442568,5630 -240309,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.14498806,20323 -240317,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(O)cc3)sc2c1,0,0.50507015,3096 -240336,CN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.118032135,22023 -240337,CC(=O)c1ccccc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.17219964,18379 -240341,Nc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)s1,0,0.06638104,23880 -240349,O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(NC(=O)c2ccco2)cc1,0,0.16895981,18610 -240351,O=C(COC(=O)c1ccccc1NCCO)NCC1CCCCC1,0,0.17146958,18429 -240353,O=C(COc1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.22252943,14746 -240391,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc(F)cc1,0,0.3269578,8503 -240392,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.2246265,14606 -240397,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)NCCc1ccccc1,0,0.18114668,17760 -240401,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24559318,13158 -240406,CCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.4203078,5149 -240420,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.1123988,22321 -240430,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.24885018,12959 -240435,COCCCn1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0,0.4926661,3351 -240436,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.51327133,2935 -240447,CC(=O)c1ccccn1,0,0.28376463,10783 -240469,CC(=O)Nc1ccc(N)cc1,0,0.26818508,11677 -240481,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.042259447,24088 -240501,NCCCCCc1cn([C@@H](CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.02212333,24118 -240527,O=C(Nc1ccc(F)c(Cl)c1)C1CCCCC1,0,0.25980398,12220 -240590,NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1,0,0.029030759,24116 -240602,O=[N+]([O-])CCO,0,0.29994473,9892 -240616,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,0,0.5311474,2649 -240630,OCC1CO1,0,0.37481004,6624 -240632,COc1ccc(-c2cn(CCN)c(-c3ccncc3)n2)cc1,0,0.43830916,4614 -240652,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.15489756,19618 -240658,COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC,0,0.23990227,13565 -240678,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C,0,0.47009182,3874 -240701,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.6344181,1310 -240702,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C,0,0.439043,4599 -240770,O=C1c2ccccc2-c2n[nH]c3cccc1c23,0,0.77301776,368 -240773,OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,0,0.40365413,5652 -240812,CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@H](C2[C@H]5O)N3[C@@H]1O,0,0.44551712,4449 -240820,C[n+]1cccc(C(=O)[O-])c1,0,0.19337554,16849 -240824,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0,0.27038994,11558 -240826,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0,0.3246949,8614 -240830,CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O,0,0.15176044,19854 -240841,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.13839383,20746 -240856,N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(O)cc1,0,0.6058585,1615 -240866,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,0,0.523365,2781 -240873,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,0,0.6502199,1158 -240877,NC(=O)OCC(O)COc1ccc(Cl)cc1,0,0.15619045,19525 -240894,Cc1ccc(S(=O)(=O)N2CC(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.27140373,11489 -240901,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.20306176,16120 -240908,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.17952015,17878 -240918,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.11318265,22279 -240919,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.113697045,22251 -240931,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.15274653,19796 -240939,Brc1ccc(-c2ccccc2)cc1,0,0.41750562,5221 -240949,CCCCCCCCCCCCCCCC(=O)NCCO,0,0.18818845,17228 -240950,CCCCCCCCCCCCCCCC(=O)NCCO,0,0.18818845,17229 -240959,CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1,0,0.22021827,14915 -240973,NC(C(=O)O)c1cc(=O)[nH]o1,0,0.16977149,18551 -240999,C[C@H]1CN=C(N(C)C)N1CC1CCCC1,0,0.103335164,22750 -241009,NC(=O)CNCCC(c1ccccc1)c1ccccc1,0,0.24660006,13105 -241012,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,0,0.4475236,4389 -241047,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.11896186,21971 -241048,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccccc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.14555734,20280 -241054,Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.1394,20678 -241057,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.12026349,21909 -241061,Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.39641473,5884 -241062,COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1,0,0.46143034,4070 -241066,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.69108576,816 -241088,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.5759651,1983 -241093,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.2139527,15329 -241106,CCc1ccc(OCC(=O)NNCC(=O)Nc2ccc(OC)cc2)cc1,0,0.1800999,17830 -241110,CN(C(=O)CSc1ncnc2sccc12)C1CCCCC1,0,0.14613761,20235 -241121,CCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3,0,0.2801413,10986 -241123,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc2n1,0,0.22472797,14596 -241127,O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)NCc1ccccc1Cl,0,0.15502937,19606 -241128,O=C(CCNC(=O)c1ccccc1Cl)NCc1ccco1,0,0.15142569,19877 -241147,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(Br)o2)c1,0,0.08120703,23540 -241162,CCCn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O,0,0.35609305,7295 -241180,COc1cc(C(=O)NCC2CCCO2)cc(Br)c1OCc1ccccc1,0,0.2491776,12935 -241207,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.17853127,17954 -241225,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccncc1,0,0.17812255,17985 -241229,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.16083457,19216 -241242,CC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1,0,0.07316542,23767 -241243,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCNCC1,0,0.2932381,10277 -241258,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CCCCCC1,0,0.08032634,23572 -241260,O=C(COC(=O)c1ccncc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1589664,19344 -241261,CC1CCCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C,0,0.103326246,22751 -241264,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.14119986,20572 -241282,N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.09922881,22933 -241289,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCCC1,0,0.16238129,19096 -241295,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc(Cl)cc1,0,0.29474005,10188 -241310,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.10073115,22870 -241318,Cc1c(Cl)cnc(NC(=O)COC(=O)COc2ccccc2)c1Cl,0,0.15298322,19780 -241325,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccccc1,0,0.21196719,15482 -241356,Cc1cc(OCC(=O)OCC(=O)c2ccc[nH]2)ccc1Cl,0,0.12977833,21309 -241366,COCCn1c(SCC(=O)NC2CCCC(C)C2C)nc2ccccc2c1=O,0,0.13099523,21210 -241369,CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.16927274,18585 -241383,O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1692018,18593 -241393,COCCn1c(SCC(=O)NC2CC2)nc2ccccc21,0,0.21665592,15150 -241398,CCCCn1c(N)c(N(CC(C)C)C(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.19978455,16368 -241422,CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.2282764,14363 -241446,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.25479916,12544 -241451,O=C(COC(=O)c1ccc(F)cc1Cl)NC(=O)NC1CCCC1,0,0.16757222,18716 -241465,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CC1,0,0.14961666,19991 -241467,COc1ccc2c(COC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1,0,0.19905627,16427 -241478,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12,0,0.51147866,2966 -241487,Cc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1,0,0.20100524,16276 -241491,COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.32991552,8370 -241495,N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.088020995,23341 -241498,O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccccc1,0,0.10415051,22708 -241524,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C,0,0.31791526,8938 -241525,CC(C)n1ncc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21,0,0.38444838,6311 -241536,O=C(COC(=O)c1ccc(O)cc1O)NC(=O)NCc1ccccc1,0,0.31645647,9003 -241540,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(C)CC2)cc1,0,0.18306486,17602 -241563,O=C(/C=C/c1ccc(F)cc1)OCC(=O)c1ccc[nH]1,0,0.190864,17045 -241565,O=C(COC(=O)c1ccc(O)cc1O)NC1CC1,0,0.14423624,20368 -241579,NC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16608393,18813 -241582,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10981942,22434 -241612,CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1,0,0.10771446,22539 -241614,CC1(c2ccccc2Br)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.19246271,16925 -241630,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC(=O)NCc1ccccc1,0,0.20626836,15893 -241633,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2cc(C)ccc2C)c(=O)[nH]c1=O,0,0.17764772,18013 -241655,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.0815032,23531 -241665,O=C(/C=C/c1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.2388236,13643 -241671,Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)c1,0,0.22362992,14675 -241676,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccccc1,0,0.30141112,9815 -241682,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccc2c(c1)OCO2,0,0.17825964,17975 -241685,CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15378925,19706 -241690,O=C(NCCOc1ccc(Cl)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.2214559,14830 -241691,CCN1CCN(c2ccccc2NC(=O)c2ccc(-n3cccn3)cc2)CC1,0,0.5110032,2975 -241696,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sccc1C,0,0.24786727,13028 -241700,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.2092346,15686 -241708,CC(C)CN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.14512226,20317 -241732,Cc1ccc(S(=O)(=O)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.27105936,11515 -241738,COc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccnc3)cc2OC)cc1,0,0.17894438,17921 -241763,COc1ccc(CCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.32435107,8630 -241772,C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.29282537,10295 -241773,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2F)c1C,0,0.17363536,18273 -241780,Cc1ccccc1OCC(=O)OCC(=O)N1CCc2ccccc21,0,0.109034054,22469 -241784,COc1cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(C)C,0,0.2288883,14323 -241786,CN(C(=O)COC(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.09615834,23056 -241800,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,0,0.1716902,18409 -241811,COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.11367225,22254 -241835,COc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.22839563,14359 -241836,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.3090083,9404 -241853,COC(=O)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc([N+](=O)[O-])c1,0,0.30573192,9570 -241862,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.087462194,23360 -241877,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21094391,15559 -241879,Cc1cc(C)c(OCC(=O)Nc2nnc(C3CC3)s2)c(C)c1,0,0.2794928,11015 -241895,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1,0,0.33573496,8093 -241909,CN(Cc1cccc(F)c1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.09237649,23183 -241932,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2,0,0.60391295,1648 -241937,O=C(CSc1nnc(NC2CC2)s1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.071558215,23802 -241940,COc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.18289182,17620 -241942,Nc1c(N(CCC2=CCCCC2)C(=O)c2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.15648174,19505 -241976,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.20458993,16018 -241984,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.18028697,17816 -241989,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(C)c1,0,0.1220087,21800 -242003,CCOc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1,0,0.597778,1715 -242007,CCN1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1,0,0.42752987,4922 -242027,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1,0,0.14525625,20305 -242029,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c1,0,0.5717623,2047 -242032,Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(Br)o3)n2)cc1,0,0.18129061,17748 -242048,O=C(Nc1cc(-c2ccccc2)cs1)c1ccco1,0,0.30806625,9443 -242061,Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)c1C,0,0.27027854,11563 -242065,CC1CCCN(CC(O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1,0,0.18677804,17346 -242083,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1OC,0,0.24156329,13451 -242086,CCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1,0,0.37110397,6751 -242125,O=C(c1cc2cc(Cl)ccc2o1)N1CCCCCC1,0,0.26604667,11817 -242126,CCc1sc(C(=O)N2CCc3cc(OC)c(OC)cc3C2CC(=O)O)cc1C,0,0.35570535,7317 -242141,N#Cc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.15423402,19674 -242161,O=C(Nc1ccc(F)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.2896858,10445 -242205,Cc1cc(C)cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.23227464,14086 -242225,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12569144,21566 -242237,CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.20930153,15681 -242247,CCc1ccc(C(=O)CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.23615122,13832 -242275,Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)n1C1CC1,0,0.17566636,18151 -242281,Cc1cccc(OCCNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.401547,5711 -242283,O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCN(c2ccccn2)CC1,0,0.0633047,23931 -242310,CC(C)N(C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(C)C,0,0.10638192,22610 -242333,Cc1c(C(=O)NCc2ccccn2)oc2c(Cl)cccc12,0,0.29939047,9932 -242343,Cc1nc(SC(C)C(=O)NC2(C#N)CCCCC2)c(C#N)c(C)c1C,0,0.31905875,8880 -242360,COc1ccc(F)cc1CN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.12331277,21727 -242361,O=S(=O)(c1cccs1)N1CCN(CCOc2ccccc2)CC1,0,0.19349632,16836 -242369,CC1Cc2ccccc2N1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.17535494,18173 -242391,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.34216604,7833 -242421,Cc1cc(NC(=O)CSc2nnc(NCc3ccco3)s2)no1,0,0.21394677,15331 -242435,COc1ccc(N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1,0,0.62573206,1410 -242457,CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccco1,0,0.15496078,19611 -242489,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,0,0.24112979,13495 -242498,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1ccc(Cl)c(C)c1,0,0.32832867,8443 -242525,CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(Cl)cc1Cl,0,0.28337318,10804 -242576,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.059864007,23974 -242579,COc1ccc(CNC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1OC,0,0.29518858,10165 -242581,O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.1191133,21963 -242587,Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.1367088,20850 -242619,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCCCC2C)cc1,0,0.12241471,21779 -242624,Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.15942307,19316 -242634,CCOc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1,0,0.23980145,13579 -242639,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.11597047,22125 -242654,O=[N+]([O-])c1ccc(CNCc2cc(Cl)ccc2O)cc1,0,0.4583209,4121 -242658,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1,0,0.29498708,10174 -242669,NC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NCc1ccncc1,0,0.35696763,7273 -242688,CCCC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,1,0.14515673,20315 -242692,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccccc3)c2)CC1,0,0.2937065,10257 -242694,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3cccc(F)c3)C2=O)cc1,0,0.1983986,16473 -242700,CC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.13238263,21114 -242701,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.29818606,9987 -242704,CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(-n2ccnc2)cc1,0,0.1894974,17146 -242711,COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.21398467,15327 -242723,Cc1ccc(S(=O)(=O)NCC(=O)NCC2COc3ccccc3O2)cc1C,0,0.19414487,16792 -242725,Cc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1S(=O)(=O)N1CCOCC1,0,0.21486883,15277 -242740,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCCC1C,0,0.12721182,21472 -242756,Cc1ccc(C)c(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.26694146,11760 -242775,COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC,0,0.27195594,11459 -242779,COCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14205767,20510 -242782,CCn1c(SC(C)C(=O)NCC2CCCO2)nc2ccccc21,0,0.12338188,21720 -242787,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1c(C)cccc1C,0,0.21430212,15316 -242809,Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.17611387,18123 -242821,COc1ccc(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.2229445,14720 -242830,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2ccccc2)cs1,0,0.24934505,12922 -242844,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.19769372,16521 -242846,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.29708064,10056 -242860,CCCN(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.24540202,13168 -242867,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCc1c[nH]c2ccccc12,0,0.18551278,17432 -242881,COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1OC,0,0.10407428,22711 -242888,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15423074,19675 -242913,CCCC(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.22284907,14723 -242921,Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccccc2F)c2ccccc2)cc1,0,0.28921184,10481 -242926,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(C)c3ccc(F)cc3)CC2)cc1C,0,0.089379594,23298 -242961,O=C(O)CCN(CC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.20321065,16109 -242970,O=[N+]([O-])c1ccccc1CNCCCCO,0,0.2875944,10565 -242974,COCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.11480528,22198 -243004,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.22403455,14645 -243019,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Cc1ccccc1,0,0.28811142,10544 -243021,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.14794892,20104 -243022,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1OCC,0,0.2149843,15270 -243032,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.11958322,21946 -243038,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.16645415,18792 -243049,COc1ccccc1C(CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.28161338,10910 -243052,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1Cl,0,0.08359702,23458 -243072,O=C(NNC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.65571624,1100 -243082,CN(C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1,0,0.25976226,12222 -243086,O=C(/C=C/c1cccc(Cl)c1)NNC(=O)c1ccncc1,0,0.48275146,3572 -243089,COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccncc1,0,0.14798224,20100 -243092,O=C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc(F)c(F)c1,0,0.08654536,23382 -243102,O=C(NCCOc1ccccc1)c1ccccc1SCC(=O)N1CCCC1,0,0.077288315,23665 -243136,COCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28274035,10844 -243137,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC(=O)c3ccco3)c2)cc1,0,0.20504285,15981 -243152,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11844281,22001 -243154,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)O1,0,0.20680453,15852 -243159,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cn1,0,0.27922234,11030 -243172,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(Cl)cc2)CC1,0,0.47037208,3863 -243179,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCCC(C(F)(F)F)C2)c1,0,0.1695375,18567 -243184,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.1667599,18771 -243188,CC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C)cc2)CC1,0,0.05932065,23983 -243208,O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.21135536,15530 -243214,COc1cc(C(=O)Nc2ncccc2C)ccc1OCC(=O)N1CCOCC1,0,0.05758993,23994 -243237,CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12729073,21469 -243255,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.13052143,21252 -243267,COCCN(C(=O)c1ccc(C)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.21806952,15058 -243279,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)NC(=O)NC1C,0,0.11542186,22162 -243296,O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.13886473,20717 -243319,Cc1c(C(=O)N2CCOCC2)oc2ccccc12,0,0.24206284,13411 -243321,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.22623692,14489 -243322,Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2ccccc12,0,0.42928183,4867 -243328,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.11631762,22104 -243349,COCCN(C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.3338133,8190 -243367,O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.07596594,23695 -243369,CCN(C(=O)COC(=O)/C=C/c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32173073,8747 -243375,CCN(C(=O)COC(=O)C(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1541277,19682 -243377,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.17228532,18373 -243378,CCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11993074,21926 -243399,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.13501972,20959 -243411,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.099275894,22931 -243430,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3CC3)n2)c1,0,0.1759316,18135 -243445,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15457937,19645 -243446,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.30254036,9747 -243452,COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c(OC)c1OC,0,0.5643874,2144 -243472,CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.2982861,9979 -243484,COc1cccc(CC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.2751223,11288 -243488,CCOC(=O)C1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2OC)CC1,0,0.10074974,22868 -243505,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccc(F)cc1,0,0.35697383,7272 -243506,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.2653214,11870 -243526,CS(=O)(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.27182853,11466 -243531,Cc1cc(C)n(CCCNC(=O)c2ccc(C)o2)n1,0,0.25956136,12237 -243544,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(C(N)=O)cc3)ccc12,0,0.32758757,8475 -243569,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NNC(=O)c1ccc(Cl)cc1,0,0.1699903,18526 -243579,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)C1,0,0.20521039,15970 -243587,Cn1cccc1C(=O)NNC(=O)COc1ccccc1Cl,0,0.21366514,15349 -243598,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.20972338,15642 -243604,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1,0,0.11463402,22208 -243611,COc1ccc(C(CNC(=O)c2oc3ccccc3c2C)N2CCCC2)cc1,0,0.355908,7305 -243612,COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.12880065,21368 -243626,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.13119817,21199 -243672,Cc1cccc(OCCCC(=O)NNC(=O)c2ccncc2)c1,0,0.2687432,11643 -243699,Cc1ccc(C)c(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.15773979,19415 -243720,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.100437365,22887 -243732,Cc1cc(C)n(CC(=O)NNC(=O)CC(C)c2ccccc2)n1,0,0.13530262,20943 -243733,Cc1ccc(CC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.121770896,21810 -243741,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(C)Oc1ccc(F)cc1,0,0.21591926,15201 -243754,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)c1,0,0.13220595,21125 -243761,Cc1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)nc1,0,0.20747858,15806 -243778,Cc1cccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C,0,0.47978362,3651 -243786,COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1OC,0,0.51515204,2913 -243801,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.12067935,21880 -243802,COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1OC,0,0.29466853,10192 -243803,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1,0,0.09606455,23059 -243804,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1(C#N)CCCCC1,0,0.08966853,23286 -243805,COc1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.07761937,23652 -243813,COc1ccc(CCN2CC(C(=O)OCC(=O)NC(C)c3cccc(Cl)c3)CC2=O)cc1OC,0,0.113730416,22249 -243815,C=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.42428386,5017 -243829,COc1ccccc1OCCNC(=O)CCNC(=O)c1ccccc1OC,0,0.118920036,21972 -243836,COc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1OC,0,0.44574153,4442 -243847,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.33041462,8350 -243868,CCc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.15868562,19362 -243874,CCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15297988,19781 -243899,CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26328495,12000 -243938,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)nc1,0,0.5701159,2073 -243944,CCOc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1OCC,0,0.14125423,20565 -243945,CCOc1ccc(NC(=O)CN(C)C(=O)CC2CCCCC2)cc1OCC,0,0.22130148,14842 -243947,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.21122347,15538 -243956,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3cccs3)N(C)C)c2)c1,0,0.2538081,12622 -243968,Cc1ccc(CN2CC(C(=O)N3CCN(c4ccccc4Cl)CC3)CC2=O)cc1,0,0.26710674,11753 -243981,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)c1,0,0.30086446,9846 -243986,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1,0,0.63708067,1284 -243988,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.23606688,13843 -243995,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.33373347,8195 -243997,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.27798417,11118 -244005,CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.16042069,19243 -244017,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1,0,0.17670897,18092 -244024,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1,0,0.18468906,17491 -244036,Cc1ccnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.56042683,2193 -244044,CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccncc1,0,0.12622316,21542 -244050,O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.27921215,11031 -244069,CCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.22047578,14899 -244087,CCC1CCc2sc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)cc2C1,0,0.28439444,10742 -244089,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,0,0.32091013,8791 -244093,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.16863559,18631 -244095,O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1,0,0.19523282,16703 -244096,Cc1cc(SCC(=O)NCCCN2CCCC2=O)nc2ccccc12,0,0.11744174,22054 -244101,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.07206572,23786 -244107,CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.124575675,21639 -244119,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(C)cc1,0,0.131786,21155 -244125,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)c(F)c1F,0,0.10262033,22794 -244128,CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)NC1C,0,0.11162576,22353 -244165,O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.33241305,8264 -244180,O=C(COC(=O)c1ccc(O)cc1O)NC(=O)Cc1ccccc1,0,0.23358242,13990 -244191,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2,0,0.071892634,23793 -244192,COCCNc1nnc(SCC(=O)NNC(=O)c2ccco2)s1,0,0.078245245,23631 -244194,Cc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.21006723,15617 -244197,CCN(C(=O)COC(=O)CCOc1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12638254,21529 -244216,CCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1412153,20567 -244271,CCOC(=O)C1CCCN(C(=O)C(CCSC)NC(=O)COc2ccccc2)C1,0,0.10616787,22618 -244278,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(CCC(C)C)C3=O)CC2)c(C)c1,0,0.11872343,21985 -244284,O=C(Nc1cccc(F)c1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.15676537,19484 -244290,Cc1cc(C)c(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c(Cl)c1,0,0.27113086,11509 -244294,Cc1cc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1Cl,0,0.2511658,12803 -244308,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(C(N)=O)cc1,0,0.08367602,23456 -244316,O=C(COC(=O)CNC(=O)C1CCCCC1)NCc1ccccc1,0,0.18505377,17463 -244319,CCCCn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.22934432,14290 -244331,COc1cccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)c1,0,0.19362852,16830 -244336,Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)c(C)c1Cl,0,0.14366019,20406 -244338,O=C(COC(=O)COc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.084397085,23439 -244350,CC(=O)c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.15330735,19744 -244352,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2n[nH]nc2c1,0,0.3382332,7988 -244374,COc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.38556585,6274 -244375,O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.27073517,11540 -244378,Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC(C(N)=O)C2)c1,0,0.10942762,22447 -244379,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(C)=O)cc1,0,0.14174238,20534 -244381,COc1cccc(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.16554712,18849 -244393,COc1ccccc1CNC(=O)COC(=O)Cc1cccc(F)c1,0,0.16323407,19025 -244400,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.0676675,23863 -244402,CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1,0,0.30130264,9823 -244435,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1Cl,0,0.2398132,13576 -244440,NC(=O)C1CCCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1,0,0.09833581,22978 -244442,Cn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O,0,0.045474637,24074 -244464,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.2099577,15623 -244465,CS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.121564515,21824 -244471,COCCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16155988,19174 -244490,COCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16388655,18974 -244494,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.16713738,18751 -244499,Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.29584885,10125 -244512,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc2c(c1)OCO2,0,0.22476877,14594 -244525,Cc1c(C(=O)Nc2nccs2)oc2ccc(F)cc12,0,0.42575023,4969 -244542,CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1,0,0.15813406,19390 -244561,CCOCc1c(C(=O)OCC(=O)NCc2ccc(F)cc2)oc2ccccc12,0,0.3555928,7324 -244573,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C,0,0.26128492,12126 -244584,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC2)c1C,0,0.20087557,16287 -244630,CC1CCC(NC(=O)CSc2nnc(-c3cccnc3)o2)CC1,0,0.12858365,21386 -244632,N#Cc1ccccc1OCC(=O)NC(=O)NC1CCS(=O)(=O)C1,0,0.15289691,19787 -244634,CC(=O)Nc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.100350104,22890 -244637,CCCNC(=O)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.17408201,18251 -244641,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC(=O)NC1CCCC1,0,0.23971166,13585 -244658,COc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1[N+](=O)[O-],0,0.16925025,18588 -244660,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cn2ccccc2n1,1,0.1750249,18194 -244671,O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1,0,0.20619467,15898 -244686,CCN(CC)C(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.19535545,16694 -244687,O=C(NCc1ccccc1CN1CCCC1)c1cccc(N2CCCC2=O)c1,0,0.16002938,19271 -244697,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1,0,0.04741647,24066 -244716,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O,0,0.24970601,12896 -244723,COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc(C(=O)OC)c1,0,0.08902279,23313 -244729,Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CC1CCCO1,0,0.18208739,17685 -244730,Cc1c(Cl)cnc(NC(=O)COC(=O)/C=C/c2ccco2)c1Cl,0,0.31706008,8976 -244733,Cc1cc(C)c(NC(=O)CSCc2c(C)noc2C)c(C)c1,0,0.18208301,17687 -244735,Cc1ccccc1OCC(=O)OC(C)C(=O)NC1CCCC1,0,0.10621681,22616 -244740,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1,0,0.13471147,20976 -244745,CC(C)Sc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.08922107,23304 -244749,CCOc1ccc(-c2nnc(SCC(=O)N3CCNC3=O)o2)cc1,0,0.13585776,20910 -244760,CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.19034995,17076 -244767,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCCCC1,0,0.116428345,22099 -244773,COc1ccc(CCNC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.18626775,17382 -244788,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1,0,0.35193604,7461 -244817,COc1ccc(NC(=O)COC(=O)C2CC2)c(OC)c1,0,0.10159959,22830 -244822,O=C(CNc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.27641445,11218 -244828,Cc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.47491112,3763 -244834,O=C(COC(=O)c1ccccc1Cl)NC1CCCCCCC1,0,0.14138779,20558 -244843,COc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.21255396,15428 -244869,CCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.27677402,11196 -244875,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1,0,0.181507,17728 -244883,COc1ccccc1S(=O)(=O)N1CCn2cccc2C1C,0,0.1838305,17549 -244887,Cc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.15198378,19844 -244912,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.19788332,16509 -244941,O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,0,0.14093162,20586 -244946,CC(C)NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.19279574,16884 -244974,Cc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1840166,17536 -244978,COC(=O)c1cccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1,0,0.17350827,18281 -244987,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3F)ccc2N1,0,0.2749619,11302 -244988,COc1ccc(OC)c(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.2604112,12183 -245007,O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccccc1,0,0.15334174,19740 -245008,Cc1ccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1320228,21139 -245009,CC(=O)c1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.09531998,23094 -245017,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.07877227,23617 -245029,O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1544177,19656 -245036,O=C(NCCOc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.23311679,14021 -245063,COc1ccccc1NC(=O)C(C)Sc1nccn1C,0,0.15967424,19298 -245094,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2,0,0.432154,4782 -245100,Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.19259916,16901 -245115,COc1ccc(C(=O)OCc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.1689101,18614 -245123,O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.16835202,18652 -245131,CC(C)CC1NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O,0,0.07895565,23612 -245144,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)CC2,0,0.2730712,11412 -245148,O=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14238562,20487 -245157,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.102683514,22788 -245164,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.08741189,23363 -245205,CCN(CC)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1,0,0.11544788,22161 -245213,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)C(=O)N(C(C)C)C1=O)CC2,0,0.19958882,16388 -245217,O=S(=O)(c1ccc(SCCOc2ccc(F)cc2)nc1)N1CCCC1,0,0.14823917,20080 -245218,CCC(C)N(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.17534672,18174 -245231,O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.25924215,12259 -245232,CCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CC2CCC1C2,0,0.15885974,19351 -245240,CC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2,0,0.20715426,15833 -245244,Cc1nnc(NC(=O)c2ccc3c(c2)NC(=O)CS3)s1,0,0.27185884,11463 -245262,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc2ccccc2o1,0,0.2563869,12441 -245263,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,0,0.49697766,3259 -245267,CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.28325787,10815 -245279,CC(=O)Nc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1,0,0.19434382,16773 -245286,Cc1ccc(OCC(=O)NC2CCCC(C)C2C)c([N+](=O)[O-])n1,0,0.149667,19985 -245292,CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.1873394,17294 -245294,CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.08316974,23471 -245296,OCc1c[nH]c2ccccc12,0,0.3186444,8902 -245315,Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19493979,16719 -245318,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.047924377,24065 -245319,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,0,0.31334057,9163 -245320,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.30335045,9698 -245322,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.1543961,19661 -245338,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(Br)cc2)c1C,0,0.41948014,5170 -245341,CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.12624554,21541 -245352,COc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1OC,0,0.6545988,1118 -245372,COC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.128388,21398 -245380,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.09577142,23070 -245381,CC1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1,0,0.25430077,12588 -245382,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N(C)Cc1nc3ccccc3c(=O)[nH]1)C2=O,0,0.3300629,8363 -245389,Cc1ccn2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)nc2c1,0,0.25084135,12821 -245391,COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC1,0,0.32688582,8506 -245420,Cc1cc(=O)oc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc12,0,0.33228704,8270 -245435,COc1ccc(Cc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)cc1,0,0.2581914,12339 -245446,O=C(CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1)Nc1ccccc1Cl,0,0.3452855,7709 -245448,COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1,0,0.28025517,10981 -245458,COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)c2C)cc1,0,0.41227674,5410 -245467,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1cccc(OC)c1,0,0.22267963,14731 -245468,CCCN(C(=O)COc1ccc(C(C)=O)cc1OC)C1CCS(=O)(=O)C1,0,0.14405854,20381 -245470,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.10050788,22880 -245484,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1F,0,0.24839364,12991 -245487,CC(=O)c1ccc(N2CCN(CC(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)c(F)c1,0,0.12904178,21348 -245511,OC[C@H]1OC(O)[C@H](O)[C@@H]1O,0,0.5012828,3174 -245513,COc1ccc(CCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.3185037,8910 -245519,CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)N(C)Cc2ccc3c(c2)OCO3)cc1,0,0.14178011,20531 -245554,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])n1,0,0.18210767,17682 -245559,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O,0,0.10399292,22716 -245573,Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1,0,0.24286552,13363 -245574,CN(C(=O)CSc1nnc(C2CC2)n1C1CC1)C1(C#N)CCCCC1,0,0.10285295,22777 -245581,O=C(CCCn1c(=O)oc2ccccc21)Nc1ccccc1,0,0.20863946,15729 -245582,CCOc1ccccc1N1CC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O,0,0.2934536,10269 -245598,COc1ccc(-c2noc(COC(=O)c3ccco3)n2)cc1OC,0,0.24616335,13135 -245601,CCC(c1nnc(SC(C)C(=O)NC2CC2)n1-c1ccc(OC)cc1)N(C)C,0,0.17820132,17979 -245618,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.27329212,11394 -245631,CC(C)c1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,0,0.13417299,21008 -245632,CC(=O)c1ccc(OCCCC(=O)NCc2nnc3ccccn23)cc1,0,0.20193407,16208 -245647,COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)cc1,0,0.3611235,7121 -245651,C=CCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1,0,0.38521275,6285 -245664,C=CCSc1nnc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)s1,0,0.13031529,21268 -245684,CCCn1c(N)c(C(=O)CSc2nnc3ccccn23)c(=O)n(C)c1=O,0,0.13852808,20733 -245685,COC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.1123249,22322 -245686,Cc1cc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)c(C)n1C1CC1,0,0.3208859,8793 -245687,Nc1c(C(=O)CSc2nnc(Nc3ccc(F)cc3)s2)c(=O)[nH]c(=O)n1C1CC1,0,0.2769627,11184 -245690,Cc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.10975685,22435 -245698,CCc1noc(C)c1C(=O)OCC(=O)N1CCc2ccccc21,0,0.15861507,19365 -245709,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.09409865,23133 -245716,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(C)c1,0,0.29000413,10427 -245726,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCC1,0,0.15477021,19629 -245727,CC1(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CCS(=O)(=O)C1,0,0.10423438,22704 -245730,CCn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O,0,0.3118858,9250 -245748,CCn1nnnc1SCC(=O)N1c2ccccc2NC(=O)CC1C,0,0.091776736,23201 -245759,Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.12473265,21626 -245763,CCn1c(SC(C)C(=O)NC2CCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.14820181,20083 -245771,N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2ccccc21,0,0.20947364,15660 -245778,Nn1cnnc1SCC(=O)N1CCc2ccccc2C1,0,0.08900719,23314 -245796,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nn(CC)c(=O)c2ccccc12,0,0.24238664,13396 -245816,Cc1nc(SCC(=O)NCC2CCCO2)c2cc(-c3ccccc3)sc2n1,0,0.33511344,8127 -245830,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.5175936,2875 -245836,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1,0,0.20847258,15744 -245844,COC(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14213571,20506 -245896,Cc1ccc(C(=O)NNC(=O)C(NC(=O)c2cccc(C)c2)C(C)C)cc1,0,0.1297155,21311 -245911,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1,0,0.11648921,22096 -245913,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.2873725,10579 -245923,Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c(C)o1,0,0.3636632,7035 -245930,CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.05890492,23989 -245931,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,0,0.08704977,23368 -245936,Cc1cc(NC(=O)COC(=O)C2CC2)ccc1Br,0,0.12859292,21384 -245941,Cc1ccc(C(=O)COC(=O)c2cccc(O)c2)s1,0,0.2398235,13574 -245944,COc1cc(OC)c(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1Cl,0,0.21857615,15027 -245945,CCc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.16239634,19094 -245965,COc1ccc(CNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.07360586,23750 -245966,COc1ccccc1CNC(=O)COC(=O)c1sc(C)nc1C,0,0.22245277,14756 -245973,COc1ccc(CN(C)CC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.22710964,14435 -245978,O=C(O)c1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Cl)c1,0,0.23612772,13834 -245983,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCCC1,0,0.14065579,20600 -246001,O=C(COc1ccc(Cl)cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.25170258,12775 -246010,O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.20605947,15913 -246023,Cc1cc(C(=O)OCC(=O)NC2CC2)c2ccccc2n1,0,0.1505866,19923 -246034,CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1,0,0.097702205,22999 -246035,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.1293832,21333 -246042,Cc1cccc(C)c1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.09066494,23245 -246081,CCOc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.13981073,20655 -246089,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccn1C,0,0.1695443,18565 -246094,CC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.25458694,12558 -246096,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(C)c1ccccc1,1,0.24120061,13486 -246100,CCOc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1,0,0.17450623,18226 -246107,COc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1,0,0.15487058,19620 -246116,Cc1c(C(=O)OCC(=O)NC2CC2)oc2ccc(Br)cc12,0,0.20940854,15669 -246124,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2cccc(Br)c2)C1=O,0,0.18768193,17270 -246128,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CNC(=O)c3ccc(OC)cc3)c2)cc1,0,0.16251893,19085 -246134,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1C,0,0.15386124,19700 -246137,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.27862728,11073 -246144,COc1ccc(-c2nnc(SC(C)C(=O)NC3CC3)o2)cc1,0,0.12631375,21535 -246154,Cc1ccc(-c2noc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)n2)cc1,0,0.12788454,21433 -246166,Cc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1,0,0.12235039,21784 -246172,Cc1cccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.15361708,19718 -246188,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.1919201,16968 -246202,CCN(C(=O)CSc1nnc(SC(C)C)s1)C1CCS(=O)(=O)C1,0,0.11352545,22263 -246218,CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1,0,0.055095084,24022 -246228,Cc1ccc(OCCNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.21116321,15544 -246237,Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1c(C)noc1C,0,0.5573764,2228 -246238,CN(CC(=O)NCC1CCCCC1)CC(=O)Nc1ccc(F)cc1,0,0.18781865,17259 -246241,CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.15540531,19579 -246242,CCc1cccc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)c1,0,0.40671617,5566 -246261,Cn1c(SCc2ccc(F)cc2Cl)nc2ccccc2c1=O,0,0.20488131,15994 -246276,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccc(F)cc4)C3SC2)s1,0,0.06676712,23877 -246277,Cc1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1,0,0.26252607,12051 -246280,O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1F)Nc1ccccc1C(F)(F)F,0,0.3355427,8102 -246282,CC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1,0,0.20495416,15987 -246287,O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11609823,22116 -246291,CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.2149015,15274 -246330,O=C1C2C3CCC(O3)C2C(=O)N1c1cc(OCC(F)F)cc([N+](=O)[O-])c1,0,0.17319031,18304 -246348,CC(Sc1nnnn1C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.19820832,16488 -246351,O=C(CSc1nnnn1C1CC1)N1CCN(c2ccc(O)cc2)CC1,0,0.12322015,21733 -246354,COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OC,0,0.31366807,9148 -246355,CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(C)=O,0,0.5787878,1955 -246372,CCCn1c(NC(=O)CCNC(=O)c2ccccc2Cl)nc2ccccc21,0,0.2109846,15554 -246381,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19456033,16752 -246410,CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1,0,0.51066226,2984 -246415,N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCC2)CC1,0,0.1052594,22659 -246416,O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20431155,16038 -246423,COC(=O)c1cc(COC(=O)CNC(=O)c2cccc(C)c2)oc1C,0,0.17144857,18431 -246424,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2c(C)noc2C)c1C,0,0.38545424,6277 -246427,O=C(O)c1sccc1S(=O)(=O)N1CCOCC1,0,0.11188026,22344 -246433,NS(=O)(=O)c1ccc(CNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1,0,0.40048823,5739 -246434,Cc1ccc(CONC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20233461,16177 -246440,COC(=O)c1ccn(CSc2cc(Cl)ccc2Cl)n1,0,0.17741278,18029 -246444,COc1ccc(CNC(=O)c2csc3c2CCCC3)cc1,0,0.22677223,14461 -246451,Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)o1,0,0.25464195,12554 -246456,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.5508041,2313 -246467,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1,0,0.53440404,2596 -246471,COc1ccc(OC)c(C(C)NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c1,0,0.1548971,19619 -246490,CC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.31823882,8924 -246504,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1,0,0.19246505,16923 -246523,COc1ccc(OCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.14615132,20233 -246528,Cc1cc(OCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl,0,0.16372871,18986 -246539,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccccc2)cc1F,0,0.083978966,23451 -246541,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1,0,0.20794319,15769 -246558,COc1ccccc1N(CC(=O)N/N=C(\C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.41824794,5201 -246565,COc1ccc(-c2cc(=O)[nH]c3ccccc23)cc1,0,0.5434333,2423 -246576,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22828381,14362 -246579,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)s1,0,0.09512513,23104 -246583,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.066248484,23883 -246586,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccccc2)s1,0,0.093126625,23163 -246600,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccco2)n1C,0,0.17738943,18032 -246605,COc1ccc(Cl)cc1C(=O)NCC1(N2CCOCC2)CCCCC1,0,0.20222376,16184 -246622,COc1ccc(OC)c(/C=N/NC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)c1,0,0.21601686,15192 -246705,Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)s1,0,0.20920937,15691 -246724,Cc1cc(C)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1C,0,0.18724017,17308 -246725,Cc1ccc(C)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1,0,0.23890127,13634 -246731,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.13058867,21248 -246734,COc1cc(NC(=O)CSc2nnc3ccccn23)cc(OC)c1,0,0.22217636,14772 -246744,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccccc1[N+](=O)[O-],0,0.263408,11994 -246762,COc1cccc(NC(=O)CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1,0,0.25446725,12574 -246764,Cc1ccc2nc(SCC(=O)NCCCN3CCCC3=O)[nH]c2c1,0,0.08075423,23561 -246775,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCC1,0,0.2381985,13689 -246786,Nc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)[nH]c(=O)[nH]c1=O,0,0.23153026,14144 -246801,CC1CC(C)CN(C(=O)COC(=O)c2ccc3ccccc3n2)C1,0,0.063409925,23928 -246802,COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(OC)c1,0,0.15497662,19610 -246804,Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.10746498,22550 -246820,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2ccccc2n1,0,0.31311786,9181 -246822,COc1cc2ccccc2cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.16435239,18942 -246828,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)cc1Cl,0,0.21873747,15016 -246829,Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C1CC1,0,0.18499921,17469 -246850,COc1ccccc1CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.22349082,14684 -246852,O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14482164,20334 -246864,CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccc(C)s2)cc1OC,0,0.20401274,16058 -246869,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccc2c(c1)OCCO2,0,0.3421937,7831 -246874,COc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.18078525,17789 -246878,O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccccc1,0,0.27327138,11397 -246881,COc1ccc2nc(C)cc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2c1,0,0.27707967,11174 -246888,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cn1,0,0.1722551,18376 -246909,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1,0,0.16287777,19051 -246910,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.18227586,17666 -246942,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.19825256,16484 -246948,O=C1COc2ccc(C(=O)COC(=O)c3c(F)cccc3Cl)cc2N1,0,0.18897349,17174 -246950,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1,0,0.12789275,21432 -246956,O=C(COC(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.24246196,13394 -246967,O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1,0,0.271829,11465 -246985,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.21337892,15365 -247051,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NCC1CCCO1,0,0.1849634,17473 -247053,COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(OC)c1O,0,0.56977105,2081 -247057,O=C(CSCc1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.12705052,21486 -247064,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(Br)c1,0,0.2752243,11283 -247065,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1219877,21802 -247066,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.21315652,15378 -247069,Cc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.121658735,21817 -247074,Cc1cccc(NC(=O)CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1C,0,0.2318716,14119 -247090,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1,0,0.123152815,21737 -247097,CC1CCCC(C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.07810913,23640 -247103,CC1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.20149739,16238 -247129,CCC(c1nnc(SCC(=O)Nc2cc(C)on2)o1)N(C)C,0,0.21090771,15562 -247130,CC1CCCC(NC(=O)COC(=O)c2cccs2)C1C,0,0.16215935,19111 -247143,COCCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19819856,16489 -247147,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCC#N,0,0.28430796,10748 -247151,COCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CC(C)OC(C)C2)c(OC)c1,0,0.13937558,20680 -247160,Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.1898976,17116 -247164,CC1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.12866148,21380 -247172,CC(=O)Nc1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1,0,0.25934514,12250 -247173,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.18486662,17480 -247179,CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1nc2nc(C)cc(C)n2n1,0,0.18522134,17454 -247181,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.100475945,22881 -247186,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc(F)cc1Cl,0,0.2216239,14818 -247192,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=COCCO1,0,0.21452907,15303 -247199,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2O)c([N+](=O)[O-])c1,0,0.14967987,19984 -247201,CCN(C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C1CCS(=O)(=O)C1,0,0.20538387,15962 -247211,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)c1,0,0.2743044,11345 -247227,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCC1,0,0.171707,18407 -247236,CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.16507676,18885 -247245,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15661919,19493 -247246,Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1,0,0.16622925,18802 -247258,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.18167236,17715 -247260,CCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1,0,0.07534555,23709 -247263,CC(=O)NCc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1,0,0.41520938,5294 -247280,COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1OC,0,0.29138258,10355 -247285,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.20903441,15703 -247291,Cc1cc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1C(C)C,0,0.16569853,18837 -247317,Cc1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.122264266,21791 -247322,CCOc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.13503717,20956 -247328,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O,0,0.124561764,21640 -247340,C/C(=N\NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1,0,0.5687241,2094 -247351,O=C(NCC1CCCO1)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.33345178,8211 -247369,COc1ccc(C(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1OC,0,0.061271876,23955 -247376,N#CC1(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CCCC1,0,0.2637503,11972 -247378,CC(NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(F)cc1,0,0.31355047,9151 -247413,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)N(C)C3CCCCC3)cc2c1C,0,0.42237213,5079 -247424,CC(C)CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.10828787,22514 -247428,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.111698486,22351 -247429,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2)c1C,0,0.49136248,3376 -247450,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2c(-c3ccccc3)csc2n1,0,0.37367815,6656 -247451,Cc1cc(Cl)c(C)c(S(=O)(=O)Oc2ccccc2NC(=O)CCC(=O)O)c1Cl,0,0.19482781,16731 -247467,O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14064138,20603 -247481,Cc1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1C,0,0.3107773,9306 -247488,Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.17100726,18462 -247501,CCCCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.27552143,11265 -247519,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.105309874,22656 -247520,COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(C(=O)O)ccc3OC)ccc2C)cc1,0,0.26985016,11581 -247521,Nc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10721722,22565 -247527,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.14611168,20238 -247530,COC(=O)C1CCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.15358429,19720 -247537,Cc1cccc(NC(=O)CN(C)C(=O)C2CC2)c1C,0,0.11565655,22148 -247547,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)N1CCOCC1,0,0.07066341,23817 -247549,O=[N+]([O-])c1cc(S(=O)(=O)NCCc2ccccn2)ccc1Cl,0,0.27764156,11134 -247559,Cc1nn(CC(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-],0,0.25528005,12509 -247567,O=C(COc1ccc(Cl)cc1Br)NC1CC1,0,0.19936617,16404 -247578,O=C(O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.20339893,16098 -247580,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.1924716,16922 -247598,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ncc(C)s2)cc1,0,0.65665907,1090 -247611,Cn1nc(C(=O)OCC(=O)c2ccc(Br)cc2)c2ccccc2c1=O,0,0.22862259,14342 -247615,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)ccc1OCc1c(C)noc1C,0,0.49895862,3217 -247630,Cc1ccc(C)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.627355,1391 -247634,Cc1ccc(C)c(N2N=C(C(=O)Nc3ccccc3N3CCOCC3)CCC2=O)c1,0,0.38661543,6236 -247638,COc1cc(C(C)=O)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.19715792,16568 -247643,CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1,0,0.1541334,19681 -247651,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.30243132,9755 -247653,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1,0,0.10275399,22784 -247655,CC(=O)Nc1ccccc1OCC(=O)NC1CCCCC1C,0,0.13166934,21169 -247666,Cc1cc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)no1,0,0.15890308,19347 -247673,Cc1cccc(OCCC(=O)NNC(=O)c2ccoc2C)c1,0,0.25496134,12538 -247674,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-],0,0.12438583,21656 -247682,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1,1,0.49257207,3354 -247685,CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.21750402,15095 -247692,O=C(NC1CCCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15775809,19412 -247704,O=C(NCC1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21655312,15155 -247709,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2171614,15112 -247773,O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1,0,0.09215474,23191 -247775,COCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2058586,15929 -247786,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.25431317,12586 -247790,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.11500459,22190 -247797,CC1CCCC(C)N1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24996993,12879 -247801,CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1,0,0.26443672,11924 -247806,CC1CN(S(=O)(=O)c2ccc(C(=O)N3c4ccccc4CC3C)cc2)CC(C)O1,0,0.30915684,9394 -247811,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1Cl,0,0.4173593,5227 -247814,NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.13173558,21161 -247835,O=C(CNC(=O)c1ccccc1Br)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.17115723,18454 -247850,CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.25630477,12448 -247856,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2C(F)(F)F)C1,0,0.10791773,22530 -247857,CCOc1ccccc1N1CCN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CC1,0,0.33927664,7955 -247873,CN(Cc1ccccc1N1CCCC1)C(=O)c1cc2cc(Cl)ccc2o1,0,0.41178638,5427 -247880,O=C(CCCOc1ccc(Br)cc1)Nc1nnc(C2CC2)s1,0,0.22058658,14889 -247894,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c1C,0,0.19031166,17082 -247896,Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1,0,0.29318234,10278 -247900,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2C)cc1,0,0.503592,3131 -247906,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1C,0,0.28473493,10725 -247908,COc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])c1,0,0.20873755,15721 -247910,N#Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.119764425,21936 -247915,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCCCCCC1,0,0.124623954,21636 -247921,Cc1ccccc1C(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.12469566,21629 -247923,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1,0,0.07080295,23813 -247950,CCc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.1611823,19198 -247984,O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.3140236,9132 -247986,O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc[nH]1,0,0.2672143,11741 -248005,COc1ccc(NC(=O)CN(C)CC(=O)NCc2ccc(C)cc2)cc1,0,0.2540482,12608 -248014,COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.1477397,20117 -248023,Cc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.2691257,11617 -248025,Cc1cccc(NC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1C,0,0.23462412,13923 -248042,COc1cccc(CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.18550305,17433 -248047,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2ccccc2n1,0,0.5280723,2702 -248048,O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.32757002,8476 -248060,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.12818772,21412 -248065,COc1ccc(C)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.23824413,13684 -248076,Cc1cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c(C)n1CC1CCCO1,0,0.25905904,12279 -248079,CCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.080973946,23549 -248086,COc1cccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1,0,0.24435547,13251 -248091,NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.0483508,24062 -248092,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(Cl)nc1)CC2,0,0.38021365,6448 -248096,Cc1cc(C)cc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)c1,0,0.09611292,23058 -248107,CCCN(C(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1,0,0.57656646,1973 -248130,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c(C)c1,0,0.5745452,2005 -248134,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11297942,22290 -248142,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)c(O)c1,0,0.29847848,9968 -248151,CN1CC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.08697949,23370 -248168,COc1ccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OC,0,0.28895605,10497 -248173,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccc(Br)cc1F,0,0.15378454,19707 -248194,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1cccs1,0,0.10708828,22572 -248204,CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C,0,0.26973513,11590 -248212,Cc1csc(NC(=O)C(C)Oc2ccc(Cl)cc2C)n1,0,0.20972839,15641 -248254,O=C(COc1ccc(F)cc1)NCC1(N2CCCCC2)CCCCC1,0,0.26262006,12039 -248257,CCCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccccc1C,0,0.13899878,20706 -248260,Cc1cccc(NC(=O)CN(C)C(=O)C2CCCC2)c1C,0,0.123235546,21731 -248277,CC(Sc1nccn1C)C(=O)NC1(C#N)CCCCC1,0,0.1680723,18674 -248279,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2=COCCO2)c1C,0,0.36383268,7029 -248282,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1,0,0.27683264,11193 -248315,CC(C)Oc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.18012421,17828 -248319,Cc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.26421413,11941 -248320,NC(=O)c1ccsc1NC(=O)CSc1nncs1,0,0.09838289,22972 -248331,COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-],0,0.31554124,9049 -248333,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)n1,0,0.13613193,20891 -248334,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)Cc2ccccc2C)c(C)c1,0,0.22042108,14903 -248339,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1F,0,0.13780326,20782 -248344,Cc1cc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc12,0,0.17651111,18102 -248355,O=C(COC(=O)c1cncc(Br)c1)NCC12CC3CC(CC(C3)C1)C2,0,0.18653014,17362 -248357,CCOc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1OCC,0,0.13751195,20797 -248377,CC(C)n1cnnc1SCC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.11425984,22224 -248383,CC(C)C(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1,0,0.13439655,20998 -248384,COc1ccc(N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)cc1,0,0.13022734,21277 -248385,COCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.13188732,21149 -248410,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.6129738,1531 -248411,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N1CC(=O)Nc2ccccc21,0,0.23959592,13591 -248415,CC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.39283153,6006 -248438,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21912234,14997 -248455,Cc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1C1CC1,0,0.2799605,10993 -248467,O=C(OC1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2437919,13297 -248484,CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccco3)c2)cc1,0,0.27782997,11125 -248493,COc1ccc2oc(C(=O)OC(C)C(=O)N3CCC(C)CC3)c(C)c2c1,0,0.3600025,7163 -248495,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(CCc2ccccc2)C1,0,0.100808725,22867 -248504,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)no1,0,0.39492995,5932 -248507,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1cccc(F)c1,0,0.14876232,20047 -248531,Cc1ccc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c(O)c1,0,0.44853878,4368 -248533,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.22491105,14578 -248537,CC(C)c1cccc(C(C)C)c1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.18352704,17571 -248539,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C1CC1,0,0.18209296,17684 -248543,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cncc(Br)c2)C1,0,0.14621371,20229 -248555,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.1771098,18058 -248568,COc1ccc(C(CNC(=O)CNC(=O)c2ccc(F)cc2)N2CCCC2)cc1,0,0.19424546,16783 -248571,CCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21,0,0.33111417,8309 -248575,COCc1c(C(=O)NCCOc2ccc(Cl)cc2)oc2ccccc12,0,0.40360156,5654 -248581,Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1C,0,0.15746497,19440 -248584,CN(C(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1,0,0.15002114,19958 -248626,O=S(=O)(c1cccc(Cl)c1)N1CCSc2ccccc21,0,0.25862816,12308 -248627,Cc1ccc(Cn2nc(C)c(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2Cl)cc1,0,0.38375917,6327 -248629,Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.14364433,20408 -248641,CN(C)S(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1Cl,0,0.26632327,11798 -248642,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)Cc1cccs1,0,0.16127074,19192 -248643,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)NCc1ccccc1,0,0.12404884,21667 -248657,Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.215811,15206 -248660,COc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.14938821,20012 -248671,COc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1OC,0,0.20731446,15814 -248677,COc1ccc(Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.14729285,20156 -248690,C=CCNc1nc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cs1,0,0.23650663,13808 -248693,Cc1cc(C)c(C)c(S(=O)(=O)NC(C(=O)NCCc2ccco2)C(C)C)c1C,0,0.24928996,12927 -248707,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(C(=O)c2ccco2)CC1,0,0.059428167,23980 -248746,CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NC1CCCCC1,0,0.13261274,21099 -248751,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1,0,0.16278784,19059 -248756,CC(OC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.12644665,21524 -248763,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.176799,18083 -248765,COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.21501154,15268 -248795,N#CC1(NC(=O)COc2cccnc2[N+](=O)[O-])CCCCC1,0,0.25607443,12464 -248797,CC1Sc2ccc(C(=O)NCc3ccccn3)cc2NC1=O,0,0.15792401,19398 -248808,COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-],0,0.15815882,19388 -248819,CCOc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC,0,0.27865425,11072 -248826,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.19573435,16674 -248837,CC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.3141027,9128 -248844,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.13305642,21063 -248846,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nccnc2N)c1C,0,0.22048524,14897 -248848,Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)o1,0,0.23468097,13917 -248861,CCOc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCC1,0,0.16770346,18706 -248873,CC(NS(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1)c1ccccc1,0,0.20347053,16091 -248880,Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)c1ccco1,0,0.13972016,20663 -248883,COc1cccc(NC(=O)CN(C)CC(=O)c2c(C)[nH]c3ccccc23)c1,0,0.33562857,8099 -248892,COc1ccc(NC(=O)CN(C)CC(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.3583423,7227 -248910,CC1CCCN(S(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2Cl)C1,0,0.25955266,12238 -248911,Cc1ccc(C)c(NC(=O)COC(=O)CSc2ccccc2)c1,0,0.13666993,20855 -248929,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2[nH]1,0,0.19149742,16998 -248936,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CN3CCCCCC3)cc2)C1,0,0.11651541,22095 -248946,NCCCCC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1,0,0.07659816,23683 -248960,CC(C)(C)OC(=O)NCCCCCO,0,0.24524413,13180 -248968,O=c1[nH]c(=O)c2cn[nH]c2[nH]1,0,0.20956653,15655 -248972,Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1,1,0.6418114,1243 -248984,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.41993415,5158 -249002,Clc1ccc(Cc2ccccn2)cc1,0,0.28216353,10880 -249008,CC(O)CC(=O)O,0,0.21690087,15129 -249034,Cn1nc(C(=O)NCc2ccc(F)cc2)cc1C(=O)NCc1ccc(F)cc1,0,0.27377293,11371 -249044,Cc1cccc(C(=O)NC2CC3CCC(C2)N3C)c1,0,0.25656542,12433 -249058,COc1cccc(N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)c1,0,0.19043836,17071 -249070,CC(NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.11986131,21931 -249071,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)o1,0,0.3471257,7632 -249079,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCCC1,0,0.10935187,22451 -249080,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.0852153,23420 -249117,Cc1cccc(OCCNC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)c1,0,0.29864627,9960 -249121,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br,0,0.120047845,21920 -249130,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.11284635,22299 -249141,Cc1ccsc1C(=O)OCC(=O)c1ccc[nH]1,0,0.17014664,18517 -249147,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc[nH]1,0,0.22690763,14451 -249156,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccnc1SC(F)F,0,0.42885056,4878 -249157,COCc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12,0,0.13097134,21212 -249158,Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C,0,0.2322838,14085 -249167,Cc1ccc(CNC(=O)COC(=O)C2CC2)cc1,0,0.13318641,21054 -249183,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.077480905,23655 -249207,Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.06932574,23836 -249208,CCN(C(=O)COC(=O)c1cn(C)c2ccccc12)c1ccc(F)cc1,0,0.15906915,19334 -249219,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cn1,0,0.11277966,22303 -249223,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C)c1,0,0.32677552,8511 -249224,O=C(COC(=O)c1ccc2ccccc2c1O)NCc1ccccc1,0,0.49209097,3366 -249236,CCOc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.35865843,7218 -249239,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1,0,0.2971924,10051 -249258,CC1CCCC(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1C,0,0.23404615,13964 -249286,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.18605694,17391 -249304,COc1ccc(CCNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.0987931,22956 -249308,O=C(COc1ccccc1F)OCC(=O)N1CCc2ccccc21,0,0.09903224,22941 -249320,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10118748,22848 -249325,COCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1614517,19179 -249333,NC(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.18257427,17643 -249377,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.13928378,20690 -249380,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccccc1,0,0.11570589,22142 -249419,CC(C)CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O,0,0.08523497,23419 -249420,CC(C)N(C(=O)CSc1nnc(NC2CC2)s1)c1ccccc1,0,0.1674514,18727 -249429,O=C(COC(=O)c1cccs1)NCCc1ccc(F)cc1,0,0.12836736,21400 -249463,N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,0,0.1802555,17819 -249479,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)C1,0,0.19960041,16387 -249496,Cc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,0,0.5296919,2678 -249512,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)N1CCOCC1,0,0.1893357,17155 -249515,CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.45025674,4327 -249558,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN=C1NS(=O)(=O)c2ccccc21,0,0.30163857,9801 -249560,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.18833238,17220 -249575,N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1,0,0.08204931,23511 -249579,O=C(CCc1ccccc1)NC1CCS(=O)(=O)C1,0,0.2295368,14282 -249580,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)CC1,0,0.3282135,8449 -249589,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCCCCC2)c1,0,0.36027703,7151 -249591,CC(C)(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09665232,23043 -249592,Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1352048,20945 -249593,N#Cc1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.10613475,22621 -249604,N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.21986046,14942 -249606,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1S(C)(=O)=O,0,0.16718817,18746 -249628,Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.14584474,20263 -249651,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,0,0.11226901,22323 -249666,COc1ccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.0880743,23339 -249688,COc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1O,0,0.25006783,12871 -249693,Cc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,0,0.17505604,18190 -249703,COc1ccc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.2840504,10763 -249715,CC(C)Cc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.15615472,19528 -249748,CCN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.18455763,17504 -249749,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCSc3ccccc32)CC1,0,0.041287772,24093 -249750,COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.098546445,22965 -249759,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12830475,21406 -249777,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.2946229,10193 -249780,CN(CC(=O)NCC(c1ccccc1)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29328114,10273 -249787,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(F)cc1,0,0.212696,15413 -249806,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.3537727,7387 -249809,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3F)nc2n1,0,0.16331607,19014 -249837,CCNC(=O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.10795418,22527 -249840,CC(OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.3218308,8739 -249841,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.22986817,14259 -249857,Cc1cccc(NC(=O)CNC(=O)COC(=O)c2ccco2)c1C,0,0.107420005,22551 -249875,COc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.45739383,4145 -249881,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O,0,0.15270571,19800 -249887,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(C)(C)C)ccc2N2CCCC2)cc1,0,0.34889835,7566 -249898,O=C(CN1CCN(C(=O)COc2cccc(F)c2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.05390477,24034 -249905,COc1ccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1,0,0.1870321,17328 -249909,CC1CN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC(C)O1,0,0.15898167,19342 -249917,CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)C(=O)N(CC)C1=O,0,0.14024052,20633 -249920,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCCCC1,0,0.17422141,18244 -249933,COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1,0,0.13298996,21072 -249949,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.085967064,23397 -249951,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCc1ccc(Br)cc1)C2=O,0,0.1743261,18236 -249953,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.14719008,20160 -249977,O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.16011402,19265 -249981,Cc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.17255385,18348 -249987,CC(Nc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18400341,17537 -249991,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCCC1,0,0.13002864,21293 -249992,COc1ccc(OC)c(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.20838153,15749 -250003,CNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1,0,0.115933724,22128 -250006,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1,0,0.2490257,12945 -250020,COc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCC2)c1,0,0.10644986,22606 -250038,O=C(COC(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.15299378,19777 -250041,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C(N)=O)CC2)cc1OC,0,0.0773689,23661 -250061,Cc1c(Cl)cccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.16422912,18955 -250076,COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)CCC2,0,0.16378248,18982 -250082,CC(C(=O)Nc1nnc(C2CC2)s1)N1C(=O)C2CC=CCC2C1=O,0,0.09555894,23080 -250091,CC(C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14061372,20604 -250098,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)OCCCO2,0,0.22310431,14708 -250102,O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.109032564,22471 -250112,CCCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.24610358,13137 -250120,O=C(Nc1ccccc1N1CCOCC1)c1cc(Cl)c2c(c1)OCO2,0,0.40743834,5547 -250124,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC1CCCCC1,0,0.12956075,21322 -250126,CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C1CCS(=O)(=O)C1,0,0.0800112,23581 -250133,O=C(OCC(=O)N1CCCCCC1)c1ccccc1Br,0,0.12280435,21756 -250137,COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1,1,0.7984266,270 -250138,COc1ccccc1CN(C)C(=O)COC(=O)c1cc(C)oc1C,0,0.2003681,16325 -250152,COc1cccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1,0,0.32179952,8740 -250195,COc1ccc(C(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.10995799,22430 -250202,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NC1CC1,0,0.16964698,18561 -250211,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cccc(C)c2)cc1,0,0.44809273,4378 -250216,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.104931474,22669 -250229,CCCN(CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1cc(Cl)ccc1Cl,0,0.19203174,16961 -250256,CC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2F)nc1C,0,0.16195463,19127 -250257,O=C(COc1ccc(Cl)cc1Br)NC(=O)NC1CCCC1,0,0.23976237,13581 -250270,Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.18186823,17702 -250278,N#Cc1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.477976,3701 -250288,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2ccccc2n1,1,0.2405111,13535 -250299,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.4243412,5012 -250309,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.3011261,9833 -250319,CC1CCCCC12NC(=O)N(CC(=O)OCc1ccc(Br)cc1)C2=O,0,0.19077241,17052 -250322,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.2384239,13670 -250340,COc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC(C)=O,0,0.10731561,22560 -250344,COc1ccc(C(C)(C)C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.20428327,16044 -250353,CCCCC1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1,0,0.26239946,12060 -250401,COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1,0,0.36095762,7129 -250437,COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.6990292,752 -250439,Cc1cccc(C)c1NC(=O)COC(=O)C1CC1,0,0.11756409,22044 -250461,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(C)cn2)c1C,0,0.31611764,9018 -250473,CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.14080961,20590 -250489,COc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.21259631,15424 -250492,CC(C)n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.091421045,23216 -250499,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.30480924,9620 -250503,O=C(CNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccccc1Br,0,0.35215777,7450 -250509,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(C(F)(F)F)cc1,0,0.2757198,11256 -250533,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18129177,17747 -250558,O=S(=O)(c1ccc(SCCOc2cccc(Br)c2)nc1)N1CCCC1,0,0.17236549,18368 -250629,COC(=O)c1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1,0,0.11886148,21978 -250637,N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1,0,0.13134056,21190 -250648,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(F)cc2F)n(C)c1=O,0,0.07339651,23760 -250650,Cc1cccc(NC(=O)CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)c1C,0,0.19090617,17038 -250659,Cc1ccc(CNC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.095198624,23098 -250695,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCC(C)C3)c2)cc1,0,0.080303654,23575 -250700,CSc1ncccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.2394604,13597 -250707,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.16406326,18963 -250708,COc1ccc(C(CNC(=O)c2ccc(OCc3c(C)noc3C)cc2)N2CCCC2)cc1,0,0.42093292,5131 -250714,CCN(CC)c1ccc(C=Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.6718551,952 -250719,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.16898581,18608 -250725,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.16420467,18958 -250736,Cc1nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1,0,0.30773154,9459 -250739,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CC2)cc1,0,0.20183691,16218 -250745,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2c(Cl)cccc2c1C,0,0.38249096,6384 -250755,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14211796,20507 -250758,COc1ccc(-c2nc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n[nH]2)cc1,0,0.21971615,14951 -250762,CCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c2ccccc2c1=O,0,0.49756244,3248 -250765,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)c(Cl)c1,0,0.10682735,22588 -250767,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.16837117,18650 -250780,NC(=O)c1ccsc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.08318892,23470 -250781,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.09578164,23069 -250796,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)cc1,0,0.2980335,10001 -250799,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(F)c1,0,0.1445125,20354 -250801,O=C(NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(N2CCCC2=O)c1,0,0.179847,17850 -250802,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c1,0,0.7377548,517 -250818,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.08480662,23428 -250819,COc1ccc(Br)cc1CN(C)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.16588636,18828 -250821,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(C)ccc1C,0,0.16441187,18932 -250828,Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.6561642,1094 -250837,COc1ccc(CCNC(=O)COC(=O)Cc2cccc(F)c2)cc1,0,0.0781807,23635 -250847,COc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1,0,0.38430014,6313 -250848,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.14131644,20562 -250854,Cc1cc(Cn2nnc(-c3ccc(Br)cc3)n2)cc(C)c1O,0,0.2803503,10977 -250864,CCN(C(=O)CN1CCCCC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16602033,18817 -250872,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)OCO2,0,0.14277257,20459 -250883,Cc1cc(OCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1Cl,0,0.13971019,20665 -250896,COc1cc(NC(=O)COC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-],0,0.20079339,16295 -250906,N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1,0,0.15901124,19338 -250907,CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc(C#N)cc2)CC1,0,0.12184547,21807 -250920,O=C(CSc1nnnn1C1CC1)N1CCN(Cc2ccccc2F)CC1,0,0.07982925,23587 -250927,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.3523358,7442 -250928,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CCCC1,0,0.10906685,22466 -250930,NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.22024886,14913 -250931,CCc1cccc(C)c1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.28250763,10858 -250933,CC(=O)c1ccccc1NC(=O)COC(=O)c1cc2ccccc2[nH]1,0,0.23629029,13823 -250934,CC(=O)Nc1ccc(C(=O)COC(=O)c2ccco2)c(F)c1,0,0.105258204,22660 -250943,O=C(COC(=O)c1ccc(O)cc1)NCC1COc2ccccc2O1,0,0.17294474,18317 -250944,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1C,0,0.17959829,17870 -250948,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.17905329,17915 -250950,NC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)cc1,0,0.36631948,6918 -250951,N#Cc1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12,0,0.50610167,3075 -250981,CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.14547285,20285 -250986,CC(c1ccc(F)cc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O,0,0.22160558,14820 -250994,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.04332331,24085 -250997,O=C(CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1)Nc1ccccc1Cl,0,0.13765398,20789 -251000,COc1cc(C(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.15854557,19370 -251006,CC(OC(=O)c1cc(=O)c2ccccc2o1)C(=O)c1ccccc1,0,0.22880894,14327 -251040,CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.12883158,21366 -251056,CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)C1=O,0,0.24667527,13099 -251057,CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.15027098,19940 -251063,C=CCNc1nc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cs1,0,0.18203543,17690 -251069,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.27447075,11334 -251097,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2nc1CC,0,0.29543516,10152 -251106,Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1,0,0.2672007,11743 -251107,O=S(=O)(c1ccc(Br)s1)N1CCN(CCOc2ccccc2)CC1,0,0.1927049,16894 -251112,CCc1nnc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1,0,0.6758689,922 -251113,COc1cccc(CN(C)C(=O)CSCC(=O)Nc2cccc(C)c2)c1OC,0,0.075866334,23699 -251114,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.20490654,15992 -251123,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccc(C)c(C)c3)CC2)c(C)c1,0,0.084470645,23436 -251130,CN(CCOc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.31560752,9047 -251132,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)c1,0,0.18007006,17835 -251149,CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1,0,0.08259106,23492 -251154,NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.3165368,8998 -251158,O=C(COC(=O)c1ccc(Br)o1)Nc1ncc([N+](=O)[O-])s1,0,0.3462548,7672 -251162,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CC(C)OC(C)C2)c(OC)c1,0,0.16255452,19080 -251181,CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.14156191,20545 -251209,COc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)c1,0,0.4314474,4805 -251210,COc1ccc(CC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.20726268,15821 -251216,O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.10084552,22864 -251260,CC1CCCN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)C1,0,0.119668394,21943 -251271,CCOc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.19599347,16657 -251272,O=C(COC(=O)COc1ccccc1)Nc1ccc(Cl)cn1,0,0.14442779,20359 -251273,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16786565,18693 -251309,Cc1ccc(OCCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.22768582,14395 -251319,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C(=O)OCC)c1C,0,0.19923005,16413 -251321,CCOC(=O)C1=C(COC(=O)CCOc2ccccc2)NC(=O)NC1C,0,0.09028464,23264 -251339,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)CC1,0,0.071449816,23804 -251343,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)ccc1Cl,0,0.36616722,6926 -251347,Cc1c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)oc2ccccc12,0,0.50249404,3155 -251351,COCCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.26197857,12080 -251364,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)CC2)c(C)c1,0,0.18213272,17681 -251377,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)no1,0,0.21517947,15255 -251390,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16282499,19057 -251405,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.12947714,21327 -251406,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1,0,0.16760138,18714 -251410,O=C(COC(=O)CSc1ccc(Cl)cc1)NCCc1ccccc1,0,0.07256572,23777 -251418,O=C(c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1,0,0.17355795,18276 -251422,Cc1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.23883905,13641 -251436,CC(NC(=O)CN(C)CC(=O)Nc1cccc(F)c1)c1ccccc1,0,0.127244,21470 -251439,O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14803717,20095 -251440,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)c1C,0,0.1718134,18400 -251444,O=C(CNC(=O)C1CCCC1)Nc1ccccc1Br,0,0.19594365,16660 -251457,Cc1sc2ncnc(SCC(=O)NCC3CCCO3)c2c1C,0,0.1761071,18125 -251461,CN(CC(=O)NCC1CCCCC1)CC(=O)Nc1ccccc1Br,0,0.16293128,19046 -251468,CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1,0,0.18235777,17660 -251487,COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)[nH]c2c1,0,0.17834386,17969 -251503,CCN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.1880368,17243 -251516,COc1ccccc1C(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.22181888,14800 -251530,CCSc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.11071953,22399 -251536,Cn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.2969196,10064 -251541,COc1cc(C(=O)NCCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.078155234,23636 -251544,COc1ccc(CCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.50505596,3097 -251547,COc1ccccc1-n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.08207306,23510 -251570,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.21269405,15414 -251577,CC(Sc1nnc(Nc2ccccc2F)s1)C(=O)NC1CC1,0,0.14009936,20640 -251589,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)Cc1ccccc1,0,0.16816169,18668 -251603,COc1ccc(C(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)N2CCCC2)cc1,0,0.31973267,8843 -251612,CCOC(=O)C1=C(COC(=O)c2ccccc2OC)NC(=O)NC1C,0,0.1538763,19698 -251632,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1,0,0.31268296,9197 -251641,N#CCCN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccccc1,0,0.10780739,22533 -251654,CCOc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.48000205,3649 -251656,CCOc1ccc(COC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.15688759,19473 -251658,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1C,0,0.20801672,15766 -251661,O=C(c1cc(S(=O)(=O)NCc2ccco2)ccc1Br)N1CCOCC1,0,0.19612291,16643 -251681,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2cccs2)c1,0,0.24109624,13497 -251682,N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.22967774,14273 -251700,CCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11059945,22406 -251703,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.076313265,23686 -251712,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.102803305,22780 -251734,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14529087,20301 -251749,CCc1ccc2c(COC(=O)C3CSC4(C)CCC(=O)N34)cc(=O)oc2c1,0,0.13902791,20703 -251766,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1,0,0.17455702,18225 -251773,CC1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O,0,0.4705962,3860 -251781,COc1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)c1,0,0.060948703,23959 -251782,CCC1CCCCN1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.12638474,21528 -251789,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.24853137,12983 -251791,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(C#N)cc1,0,0.15626685,19521 -251792,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.5288091,2689 -251794,CS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1,0,0.2134556,15360 -251804,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.4913124,3379 -251807,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)o1,0,0.22151895,14826 -251822,Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2=COCCO2)c1,0,0.27745026,11147 -251832,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1,0,0.2420666,13410 -251846,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1F,0,0.3194884,8858 -251850,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(CCO)CC3)ccc2C)cc1,0,0.2685511,11656 -251863,Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1,0,0.32470584,8613 -251864,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1357697,20917 -251865,COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)NCCc1c[nH]c2ccccc12,0,0.1202699,21907 -251866,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)c1,0,0.20050763,16312 -251871,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccs3)c2)CC1,0,0.14505063,20320 -251873,Cn1cccc1C(=O)NC1CCCCCC1,0,0.24310876,13339 -251877,COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3O)c2C)cc1,0,0.41510624,5298 -251911,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)c(Cl)c1)C2=O,0,0.16107154,19205 -251955,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)cc1,0,0.13251673,21107 -251962,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2C1,0,0.26424217,11938 -251971,Cc1ccnc2nc(C(=O)OCC(=O)NCc3cccc(Cl)c3)nn12,0,0.28491572,10711 -251979,Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.24761161,13043 -251997,O=C(Nc1nc2ccc(F)cc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.23324013,14012 -252003,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C,0,0.38277733,6374 -252005,COc1ccccc1CCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.34539884,7699 -252023,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C,0,0.37436026,6633 -252026,Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.3987537,5805 -252028,CC(NC(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1,0,0.3931321,5994 -252030,N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.2210711,14859 -252032,COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3C)c2)cn1,0,0.30456817,9634 -252036,Cc1noc(C)c1C(=O)OCC(=O)NC1CCCCC1C,0,0.10184546,22816 -252046,CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(=O)c1cc2ccccc2o1,0,0.2962997,10098 -252067,CCN(C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.22623555,14490 -252073,O=C(COc1ccc(Cl)cc1)N1N=C(c2cccs2)CC1c1ccco1,0,0.46210068,4052 -252098,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,0,0.20191975,16211 -252104,CN(C(=O)Cn1cnc2sccc2c1=O)C1CCCCC1,0,0.14835356,20073 -252119,CCCn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)n(C)c1=O,0,0.08458752,23432 -252131,CN(C)c1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3o2)cc1,0,0.32178974,8742 -252138,CCc1cccc2c(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c[nH]c12,0,0.3323553,8267 -252143,CCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11395919,22238 -252145,N#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.0737546,23746 -252146,COCCN(C(=O)CC1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.188756,17189 -252154,CCCCn1nc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c2ccccc2c1=O,0,0.2487314,12968 -252156,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.24812156,13006 -252172,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)cc1,0,0.3393702,7951 -252176,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)sc(C)c1C,0,0.18216161,17677 -252178,Cc1cccc(C)c1NC(=O)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.19782203,16516 -252180,O=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.21678911,15135 -252184,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1,0,0.14969426,19982 -252195,COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c(C)c2c1,0,0.33778587,8006 -252198,O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1,0,0.23822288,13686 -252199,CCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2OC)ccc1OCC(=O)N1CCOCC1,0,0.061599255,23949 -252215,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NCCO)CC1)c1ccccc1NCCO,0,0.17758721,18017 -252222,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC(C)C(=O)NCC1CCCCC1,0,0.08420905,23443 -252227,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.19407931,16795 -252237,CC(C)Cn1c(N)c(C(=O)CSc2nncs2)c(=O)n(C)c1=O,0,0.17054535,18485 -252241,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1cccs1,0,0.14979112,19971 -252254,COc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1OC,0,0.30375957,9674 -252255,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nn(CCO)c(=O)c2ccccc12,0,0.26593927,11827 -252273,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NC(C)c3ccccc3)c2)cc1,0,0.32345384,8674 -252283,CCOC(=O)C1CCCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)C1,1,0.19753717,16535 -252299,Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.18014711,17826 -252308,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1,0,0.5549558,2250 -252311,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(F)cc1F,0,0.2902333,10419 -252316,CNc1ccc(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-],0,0.22001669,14930 -252323,COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.32766667,8471 -252325,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccc(F)cc1,0,0.22173478,14804 -252338,CC1(C)Cc2cccc(OCC(=O)NCc3ccc(F)cc3)c2O1,0,0.3455539,7691 -252345,Cc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.13864736,20726 -252352,COc1cccc(NC(=O)CN(C)C(=O)c2cc(C)oc2C)c1,0,0.21986634,14941 -252377,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.37350643,6664 -252384,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.12019228,21912 -252385,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)s1,0,0.2790668,11044 -252402,CC1CN(C(=O)CSc2nc(N)cc(N)n2)CC(C)O1,0,0.12365012,21699 -252420,COc1ccc(CCN2CC(C(=O)OC(C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC,0,0.177625,18016 -252424,CCOc1ccccc1N1CCN(CC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)CC1,0,0.28388962,10775 -252425,O=C(COC(=O)C1CC1)NCCc1ccc(Cl)cc1,1,0.092920505,23170 -252429,COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1,0,0.1728595,18321 -252431,Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Br)cc2)n1C,0,0.11012122,22424 -252434,COc1cc(CC(=O)OCC(=O)NCc2ccc(C)cc2)cc(OC)c1OC,0,0.31724957,8967 -252435,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.26266092,12036 -252453,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1,0,0.35549435,7330 -252461,COc1ccc(CCN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1OC,0,0.2528625,12704 -252465,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.2862219,10640 -252480,NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,0,0.27894458,11055 -252501,O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)OCC(=O)N1CCCCC1,0,0.07738066,23659 -252552,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccnn1C1CCCC1,0,0.101190425,22847 -252556,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(-n2cccn2)cc1,0,0.19681323,16592 -252564,O=C(CSc1ccccc1)NCC(c1ccco1)N1CCCCC1,0,0.15357125,19722 -252587,O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19738868,16550 -252610,COc1ccc(OCC(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)cc1,0,0.14256561,20476 -252624,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1,0,0.090721935,23242 -252635,Cc1cc(=O)oc2cc(OCC(=O)N3CC(=O)Nc4ccccc43)c(Cl)cc12,0,0.35130936,7484 -252637,CC1CCCCN1C(=S)NC(=O)c1ccco1,0,0.2653237,11869 -252657,COc1ccc(N2CCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,1,0.5800158,1939 -252712,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16668937,18778 -252717,Cc1ccc(C)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.25513572,12521 -252721,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.42035526,5148 -252722,CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)NC(=O)NC1C,0,0.08643774,23386 -252723,CC(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.10162895,22828 -252729,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.42911303,4869 -252745,CCOc1ccc(C(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1OCC,0,0.09713281,23031 -252746,C=CCn1c(C)cc(C(=O)COC(=O)c2cncc(Br)c2)c1C,0,0.36531556,6959 -252776,CSCCC(NC(=O)c1ccco1)C(=O)NCC1CCCO1,0,0.085438184,23410 -252790,Cc1ccc(C(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.18409313,17532 -252793,CC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.22971532,14268 -252799,Cc1c(C(=O)OCC(=O)NCc2ccco2)cccc1[N+](=O)[O-],0,0.29642272,10089 -252811,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.07357605,23752 -252815,Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1C,0,0.19234867,16932 -252820,CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1Cl,0,0.23704197,13776 -252824,C=CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccccc3)cc2C1=O,0,0.50307643,3141 -252826,COC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.123615816,21701 -252850,COc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1F,0,0.13536525,20938 -252851,CN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C1CCS(=O)(=O)C1,0,0.07095916,23812 -252852,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCCCC2)cc1,0,0.2435406,13317 -252858,Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1,0,0.32555586,8569 -252860,CC1CC(C)CN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)C1,0,0.10903339,22470 -252862,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.19387956,16808 -252869,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCCC2)cc1,0,0.34470218,7739 -252878,COc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1OC,0,0.15803951,19393 -252879,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.15628776,19517 -252880,CCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c1C,0,0.33507392,8132 -252889,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Br)ccc2O)cs1,0,0.39299735,5999 -252895,NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.10811288,22521 -252902,COCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1,0,0.09564212,23074 -252906,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.23733878,13756 -252911,CCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.17496099,18195 -252913,COc1ccc(-c2csc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)n2)cc1OC,0,0.20836914,15751 -252918,O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.14155674,20547 -252927,Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1,0,0.11099974,22389 -252929,COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1,0,0.23403502,13965 -252939,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc4ccccc34)C2)cc1,0,0.28145292,10922 -252948,O=C(CCOc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.24962933,12901 -252957,O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc2c(c1)OCCO2,0,0.13778333,20783 -252967,COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccco2)c1C,0,0.09367462,23148 -252981,COc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1S(=O)(=O)N1CCOCC1,0,0.118891045,21974 -252987,COc1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.24555725,13162 -252993,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(COc2ccccc2)o1,0,0.2640571,11953 -252999,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)nc2)NC(=O)NC1C,0,0.13535054,20939 -253002,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.24808875,13013 -253005,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1,0,0.3776989,6520 -253010,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.27798417,11119 -253012,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c1,0,0.097295776,23020 -253019,CCOC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1,0,0.13746333,20800 -253022,O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]c1,0,0.23985508,13570 -253027,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C)oc1C,0,0.2245152,14615 -253035,COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1OC,0,0.3552338,7337 -253052,CCN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13922057,20695 -253067,O=C(NC1CC1)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.28925037,10477 -253070,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.15603073,19537 -253072,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.15370938,19711 -253074,COc1ccc(CCN2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1OC,0,0.14437693,20361 -253077,COc1ccc(Br)cc1CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.093114905,23164 -253085,O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.100458056,22885 -253091,CCN(CC(=O)Nc1ccccc1OC)C(=O)COc1ccc(C#N)cc1,0,0.19487464,16725 -253103,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(CO)cc2)c2ccccc2)c1,0,0.3916574,6049 -253104,Cc1onc(-c2ccccc2)c1C(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.24592665,13145 -253115,O=C(Nc1ccc(Cl)cc1F)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.3564334,7286 -253132,CCOc1ccc(OCCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.17345724,18286 -253134,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2)CC1,0,0.05661436,24007 -253137,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.31855813,8907 -253141,CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C)CCS(=O)(=O)C3)c2)CC1,0,0.12523635,21595 -253177,O=C(Nc1cc(Cl)ccc1N1CCCC1)C1=COCCO1,0,0.3556132,7323 -253179,COc1cccc(NC(=O)COC(=O)Cn2c(C)csc2=O)c1,0,0.12052856,21890 -253185,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCCCCC1,0,0.17339408,18291 -253190,CCCCCC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.18793996,17253 -253228,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.27328372,11395 -253231,O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1=O,0,0.05688614,24003 -253245,Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.10156767,22832 -253249,NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccccc1Cl,0,0.19352162,16834 -253255,O=C(OCC(=O)c1ccc[nH]1)C1=COCCO1,0,0.16258436,19077 -253279,CCOc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1,0,0.075992085,23694 -253284,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccccc1,0,0.17724039,18045 -253285,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2ccccc2oc1=O,0,0.25004926,12872 -253291,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)cn1,0,0.26600057,11821 -253297,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16818811,18667 -253333,COc1ccc(F)cc1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.25824556,12337 -253348,CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCNCC1,0,0.2540547,12606 -253363,Cc1c(C(=O)NCc2ccco2)oc2c(F)cccc12,0,0.20037444,16324 -253377,O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1,0,0.10133572,22841 -253379,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.30585182,9565 -253384,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.120819084,21869 -253401,Cc1cc(C)cc(S(=O)(=O)Cc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1,0,0.20628826,15889 -253402,CNCCNC[C@H](Cc1cccc2ccccc12)NCCc1ccccc1,0,0.52588725,2733 -253406,COCCNC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1,0,0.21673167,15143 -253407,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2c[nH]c3ccccc23)N[C@H]1c1ccccc1,0,0.28491956,10710 -253414,CCN1C(=NCc2ccco2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.26860946,11655 -253415,CCN1C(=NCCCOC(C)C)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.09982444,22910 -253425,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.32422525,8639 -253429,C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.37498274,6620 -253430,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.20239818,16173 -253442,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.30944967,9377 -253456,C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.3947168,5942 -253467,CCN1C(=NCCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C,0,0.082023494,23514 -253496,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12,1,0.75899607,423 -253500,C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.79377335,290 -253534,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)cc1OCC,0,0.22201048,14786 -253536,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.34511352,7718 -253543,COCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3160289,9024 -253566,CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.25108132,12809 -253570,COc1cccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.26686293,11769 -253572,CC1Sc2ccc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cc2NC1=O,0,0.36703742,6895 -253575,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCC(=O)c1ccccc1,0,0.20656386,15875 -253580,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.074696794,23728 -253589,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.17302625,18313 -253609,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.30141002,9816 -253632,COCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14834732,20074 -253644,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1CCCCC1C,0,0.094418,23121 -253651,CCN(C(=O)CSc1nnc(SC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13210976,21133 -253680,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.12874801,21375 -253715,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.25857544,12312 -253717,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)c1,0,0.2717638,11473 -253718,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.27939117,11022 -253724,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)c1,0,0.25559318,12494 -253733,Cc1ccccc1-c1cc(C(=O)NCC2CC2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.45983708,4094 -253744,CCOC(=O)c1cc(-c2ccccc2C)n(Cc2cc(C)no2)n1,0,0.30618837,9541 -253746,Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)nn2CC2CC(c3cccnc3)=NO2)cc1,0,0.53254586,2627 -253750,Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.46636313,3965 -253773,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@]4(OC(C)=O)C[C@@]3(CCC21)CC4=NO,0,0.2802601,10980 -253804,COCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.063528016,23927 -253814,CCn1cc(C2=NC(C(C)C)CO2)c2ccccc21,0,0.30940798,9382 -253830,Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.37949583,6476 -253863,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.17872292,17940 -253876,CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.18786159,17257 -253907,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCOC(C)C)c3c2c1,0,0.08298602,23478 -253929,CCC(C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12524809,21594 -253939,COc1ccc(CNC(=O)c2nnn(Cc3ccc(OC)cc3)c2N)cc1,0,0.24909078,12940 -253943,Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.1497124,19980 -253949,CC(=O)N1CCC(Nc2ccc(C)cc2)CC1,0,0.2398603,13569 -253955,CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1,0,0.1327121,21091 -253965,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncnc2n1,0,0.18770139,17269 -253969,O=C(Nc1ccc(F)cc1F)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2255906,14531 -253986,CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.34675276,7642 -253990,COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1,0,0.40756634,5541 -254007,CCCCN(C)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.29539612,10154 -254034,CC(C)OC(=O)c1nnc(Cc2ccc(F)cc2)o1,0,0.09544435,23086 -254041,O=C(Cn1cc2c(n1)CCCC2)Nc1cc(F)ccc1F,0,0.18973166,17130 -254042,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.1344111,20996 -254067,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)cc1,0,0.17421564,18245 -254115,O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O,0,0.3347127,8151 -254175,CC(C)(C)NC(=O)Cn1c(=O)oc2ccc(Cl)cc21,0,0.13213931,21127 -254197,CCCc1cc(C(=O)NCc2ccccc2)no1,0,0.16404356,18966 -254220,COc1ccccc1C1CC(c2ccc(Cl)cc2Cl)Nc2nc(N)nn21,0,0.53326637,2613 -254224,CNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12,0,0.2970436,10059 -254241,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.25042233,12848 -254260,CCCCC(CC)CNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.18334626,17581 -254262,COc1ccc2ccccc2c1C1CC(=O)N2CN(Cc3ccco3)CSC2=C1C#N,0,0.564774,2142 -254264,COCCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.090552546,23254 -254284,Cc1ccc(CSC2=NCCN2C(=O)c2ccco2)cc1,0,0.14030778,20621 -254300,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3F)nc2n1,0,0.290554,10399 -254314,COc1cccc(OCc2nc3ccccc3[nH]2)c1,0,0.5283055,2699 -254315,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.5251396,2746 -254341,COc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,0,0.2352255,13884 -254344,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1901608,17094 -254397,COc1ccc(C(C)N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1,0,0.10431538,22700 -254419,CSc1ccccc1NC(=O)c1onc(C)c1Cl,0,0.3926229,6016 -254420,CCCc1cc(C(=O)Nc2cccnc2)no1,0,0.18430388,17518 -254434,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.14575106,20271 -254440,CCc1cccc(C)c1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.21801654,15063 -254455,CCC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.20494708,15988 -254460,Cc1cc(Nc2cccc(F)c2)n2nc(C)nc2n1,0,0.28396097,10768 -254469,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.20603581,15915 -254470,CCCN(CCC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.22756173,14408 -254483,COc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC,0,0.24140191,13470 -254530,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)nc2n1,0,0.2524107,12730 -254560,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.22396222,14651 -254595,COC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2,0,0.14304774,20446 -254609,CCCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.21769828,15081 -254623,CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.34156772,7856 -254659,CCc1nc(SCC(=O)Nc2ccc(C(=O)O)cc2)n[nH]1,0,0.1830776,17599 -254673,COc1cc(Nc2cc(C)nc3nc(C)nn23)cc(OC)c1OC,0,0.60573584,1617 -254683,O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1c1ccccn1,0,0.571189,2059 -254691,COc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OC,0,0.33730805,8026 -254694,O=C1CC(N2CC=C(c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.31499714,9074 -254706,CC1CCN(CC(O)COc2ccc(F)cc2)CC1,0,0.13207546,21136 -254739,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1F,0,0.1269,21499 -254750,CC(=O)Nc1ccc(-c2nc3c(C)cccc3[nH]2)cc1,0,0.6357263,1298 -254751,COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.2147911,15285 -254753,Cc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)o1,0,0.54995006,2324 -254780,CCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.21860966,15024 -254804,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(OC(C)C)c1,0,0.32931206,8397 -254808,COC(=O)c1ccc(OCC(O)CN2CCC(C)CC2)cc1,0,0.12785746,21434 -254810,Cc1ccc(C)c(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1,0,0.24437638,13249 -254892,CN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1ccccc1,0,0.11137014,22371 -254896,CC(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.13085273,21225 -254898,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1,0,0.07555973,23707 -254900,CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.16263898,19072 -254902,CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.3271707,8494 -254903,CCCCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O,0,0.32923976,8401 -254906,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.15627472,19519 -254909,Cc1ccc(NC(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,0,0.25496942,12536 -254913,CC(C)CNC(=O)c1noc2c1CCCC2,0,0.17029563,18507 -254914,COc1cc(OC)c(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC,0,0.60186094,1673 -254918,COc1cccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)c1,0,0.0613041,23953 -254932,COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)c1,0,0.23129523,14160 -254933,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCc2ccccc2C1,0,0.5074454,3052 -254935,COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1,0,0.38680267,6226 -254953,COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1,0,0.32831296,8445 -254958,CCOC(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1,0,0.52713585,2714 -254969,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.28612652,10646 -254980,CCN(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.16579284,18833 -255004,Cc1noc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)c1Cl,0,0.3612981,7115 -255010,CC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.21815573,15051 -255101,CCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O,0,0.106603,22597 -255103,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1OC,0,0.46839046,3922 -255125,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.15040326,19935 -255132,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O,0,0.640415,1257 -255139,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.11607515,22121 -255141,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.3335009,8208 -255146,Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1,0,0.46046895,4087 -255154,Cc1cc(Nc2ccc(F)cc2C)n2ncnc2n1,0,0.20820439,15758 -255196,Cn1c(CN2CCC(C(N)=O)CC2)c(C#N)c2ccccc21,0,0.21959864,14964 -255197,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1OC,0,0.14092699,20587 -255213,COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1,0,0.5881611,1834 -255230,COC(=O)C1C2C=CC3(CN(C(C)C)C(=O)C13)O2,0,0.11474799,22200 -255262,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ncccn2)CC1,0,0.30769134,9463 -255277,Cc1ccc(C2CC(c3ccco3)n3nc(N)nc3N2)cc1,0,0.3308373,8322 -255295,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1,0,0.575664,1989 -255339,CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1,0,0.20284967,16135 -255352,COc1ccc(Cl)cc1NC1=NCC(C)S1,0,0.2546776,12549 -255420,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)cc1OC,0,0.6659307,999 -255426,Cc1cc(Nc2cccc(F)c2)n2ncnc2n1,0,0.28942043,10469 -255433,CC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2574692,12387 -255457,CC1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)CC1,0,0.16174646,19150 -255471,COc1cc(OC)c(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc1Cl,0,0.7163322,639 -255479,CC1Cn2c(nnc2-c2ccccc2O)S1,0,0.15059684,19921 -255483,CCCCn1c(NCCO)nc2ccccc21,0,0.31521803,9066 -255485,COc1cccc(Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.22330196,14695 -255491,CC1CCCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1,0,0.42736596,4927 -255500,COc1cccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)c1,0,0.23644854,13812 -255501,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1cc(OC)ccc1OC,0,0.41408548,5334 -255508,CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.36571836,6946 -255522,COCCNS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.19257477,16904 -255570,CC(C)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,0,0.30062535,9858 -255614,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2,1,0.42194515,5092 -255616,COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.1350942,20953 -255621,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1,0,0.5967084,1725 -255638,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.192345,16933 -255643,CCOC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1,0,0.49446827,3305 -255654,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1,0,0.81187844,226 -255655,CCCc1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.3187155,8896 -255678,COc1ccccc1-c1cc(C(=O)N2CCCCC2)no1,0,0.21818846,15049 -255679,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.27244514,11440 -255694,O=C(Nc1c(C(=O)O)oc2ccc(Br)cc12)c1ccccc1,0,0.14005554,20642 -255716,CCOC(=O)CCc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O,0,0.23829426,13679 -255721,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)OCC(C)C)C3C1=O,0,0.13237238,21115 -255723,CN(C)C(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.14767618,20123 -255747,Cc1cc(Nc2ccc(F)c(Cl)c2)n2ncnc2n1,0,0.29429027,10217 -255764,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3OC)n2)C1,0,0.27197415,11458 -255765,Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1ccccc1,0,0.59612745,1734 -255766,C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O,0,0.2863463,10631 -255781,CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3nc(N)nn32)cc1,0,0.37066638,6767 -255783,CCOC(=O)CSc1nn(C)c(=S)s1,0,0.251312,12795 -255786,CCc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3)c2N)cc1,0,0.38450688,6306 -255829,CCOCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,0,0.09183293,23199 -255831,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.24431938,13256 -255861,COc1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC,1,0.3147935,9083 -255868,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.25081962,12822 -255900,Cn1c(NCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.47127393,3851 -255910,CCOC(=O)C1CCCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.123325534,21726 -255955,Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1,0,0.6480553,1174 -255981,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.71241224,669 -255996,COc1cc2c(cc1OC)C1=C(C#N)CCC(=O)N1CC2,0,0.34461772,7745 -256003,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2)cc1,0,0.20779668,15780 -256006,CCOC(=O)N1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,0,0.16946048,18571 -256040,COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OC(C)C)c3C)C2)c1,1,0.381103,6420 -256044,COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.22435053,14629 -256073,CC(=O)N1CCN=C1SCc1ccccc1,0,0.17682342,18081 -256110,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(C(C)=O)cc2)C3C1=O,0,0.12722756,21471 -256111,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.14200903,20512 -256142,CCc1nccn1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.31002203,9347 -256158,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C,0,0.36579287,6942 -256165,CC(C)Cc1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.26546285,11862 -256188,CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1,0,0.08132817,23536 -256198,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.31904498,8881 -256212,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,0,0.3817613,6405 -256215,COCCNC(=O)CN1CCN(Cc2cccc(Cl)c2)C1=O,0,0.12309484,21739 -256227,O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15875445,19357 -256231,COc1ccccc1Cc1nc(-c2ccc(Br)o2)no1,0,0.24559352,13157 -256252,CSCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O,0,0.17658924,18098 -256262,Cc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.31611204,9019 -256316,CC1Cn2c(nnc2-c2cccc(N)c2)S1,0,0.17461489,18219 -256321,Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O,0,0.35103548,7493 -256334,O=C(CN1C(=O)COc2ccccc21)Nc1ccc(F)cc1,0,0.12888233,21360 -256343,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,0,0.23371658,13984 -256393,CCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.1881898,17227 -256396,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)cc1,0,0.41091534,5443 -256399,Cc1cc(C(=O)Nc2cccnc2)on1,0,0.20774569,15783 -256401,COc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.22185014,14799 -256410,COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.14635807,20216 -256420,CN1CCN(C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1,0,0.26729316,11735 -256433,O=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccc(F)cc1,0,0.2943501,10215 -256450,CCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.12565462,21569 -256451,CC(C)Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.23472661,13914 -256454,O=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.09570718,23072 -256483,O=C(O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12,0,0.14064819,20601 -256506,COc1cc2c(cc1OC)C(c1ccc(C)o1)CC(=O)N2,0,0.7143836,654 -256529,COc1ccc(CCNC(=O)c2cc(C(C)C)on2)cc1OC,0,0.39842632,5810 -256533,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.17465526,18217 -256535,CCCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.1541695,19679 -256548,COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC,0,0.52129996,2811 -256609,CN(C)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,0,0.19050683,17069 -256622,COc1ccc(CNC(=O)c2onc(C)c2Cl)cc1,0,0.16942787,18575 -256634,COc1ccccc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21,0,0.28833693,10534 -256662,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OC)c1,0,0.324661,8616 -256665,CCOC(=O)c1sc(NC(=O)c2cccnc2)nc1C,0,0.2306064,14201 -256668,c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.118298374,22009 -256699,Cc1cc(Nc2cc(F)ccc2C)n2nc(C)nc2n1,0,0.42071885,5138 -256738,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.12686136,21505 -256742,Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.19390242,16807 -256745,CCC(C)NC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.14930785,20016 -256752,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.22641088,14477 -256769,N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.24501918,13201 -256777,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.32483742,8605 -256785,O=C(CN1CC(c2ccccc2)CC1=O)Nc1cccc(F)c1,0,0.13023107,21275 -256787,COC(=O)C1=C(C)NC(=O)CC1c1cccc(Cl)c1Cl,0,0.43943042,4592 -256792,Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.24877785,12964 -256804,Cc1cccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)c1,0,0.28426716,10749 -256810,CC1CCCC(C)N1CCCNC(=O)Cn1cc2c(n1)CCCC2,0,0.14678915,20193 -256814,CCOc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1,0,0.3574779,7255 -256830,CCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.20001872,16347 -256838,CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1,0,0.67147046,956 -256851,CCS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N,0,0.15116335,19889 -256857,CC(C)OCCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.26079327,12160 -256883,CSC1=NCCN1C(=O)c1ccco1,0,0.1315308,21178 -256887,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)Cc4ccco4)sc3c2c1,0,0.6119544,1544 -256893,COc1ccc(C(=O)c2oc3ccc(OC)cc3c2N)cc1,0,0.71036977,684 -256894,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1,0,0.18294443,17617 -256895,O=C(NCc1ccco1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.186151,17388 -256901,CCCCN(Cc1ccccc1)C(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.13602039,20900 -256940,Cc1ccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)nc1,0,0.47070274,3858 -256956,Clc1cccc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1,0,0.16092451,19212 -256976,Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1,0,0.4531987,4248 -256991,COc1c(C)cccc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.638966,1270 -256992,COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.11393003,22239 -257009,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.26324192,12002 -257017,Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2,0,0.1996811,16378 -257035,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.2760929,11238 -257044,COc1cc2c(cc1OC)C(c1ccco1)CC(=O)N2,0,0.6139128,1521 -257072,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.1616211,19167 -257101,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(F)c2)cc1,0,0.10404181,22712 -257129,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,0,0.443508,4493 -257142,CC(=O)N1CCc2cc(C(=O)CN3CCCCC3)ccc21,0,0.14064734,20602 -257172,C=CCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.12806273,21421 -257178,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCn1nnc2ccccc2c1=O,0,0.35748765,7254 -257185,N#Cc1nc(-c2ccccc2F)oc1NC1CCCCC1,0,0.3239204,8654 -257192,CCOC(=O)N1CCN(c2cc(C)nc3nc(C)nn23)CC1,0,0.19661263,16607 -257197,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.21335737,15368 -257208,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.10598726,22625 -257236,COc1ccccc1CCNC(=O)c1cnn2c(C(F)F)cc(C)nc12,0,0.35703066,7268 -257295,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1,0,0.31742054,8959 -257300,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.27918154,11035 -257309,CCc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2544558,12576 -257320,CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.19412579,16793 -257327,O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(c2ccccc2F)CC1,0,0.19348505,16838 -257339,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1OC,0,0.2587709,12299 -257343,CCC(C)N(CCNC(=O)CC1Oc2ccc(C)cc2NC1=O)C1CCCCC1,0,0.12153208,21826 -257378,Cc1cc(C)cc(NC(=O)c2nnn(Cc3cc(C)ccc3C)c2N)c1,0,0.45285589,4255 -257395,Cc1cccc(-c2noc(CCc3ccccc3)n2)c1,0,0.27554622,11264 -257412,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.15063515,19916 -257422,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1OC,0,0.110144064,22422 -257430,COc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)CS3)cc1,0,0.5092451,3011 -257463,CCCc1cc(C(=O)NCc2cccs2)no1,0,0.1716877,18410 -257479,CCc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.15888931,19348 -257481,CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.14628859,20219 -257497,Cc1ccc(C2CC(c3ccccc3Cl)n3nc(N)nc3N2)cc1,0,0.3061618,9544 -257515,O=C(NCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.12382858,21690 -257589,CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.18722112,17310 -257600,COc1ccc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.3314027,8300 -257606,CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccccc3O)on2)C1,0,0.35819638,7231 -257624,COC(=O)C1CCCN1C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.1676448,18709 -257646,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.34222144,7828 -257666,CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.4876516,3450 -257671,COC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.10347183,22744 -257679,CCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.30053872,9864 -257689,C=C(C)Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.37696552,6547 -257701,COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.47840884,3689 -257733,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc2n(c1=O)CCS2,0,0.25339848,12655 -257737,O=C(CSc1nccn1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.2636948,11978 -257747,CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.34036195,7903 -257752,CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.2659436,11826 -257761,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SC(C)C3)no1,0,0.19952375,16393 -257762,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCC1CCCO1,0,0.11571832,22140 -257774,Cc1cc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2cc1C,0,0.34844097,7581 -257784,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl,0,0.33057195,8341 -257787,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC(C)O1,0,0.112866566,22297 -257799,CCOCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1372061,20819 -257829,CC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1,0,0.08311733,23473 -257834,CSc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.23783667,13720 -257835,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c(C)c1,0,0.16655141,18784 -257866,COCCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.12690918,21498 -257867,CCOc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1,0,0.4595579,4099 -257873,COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1,0,0.26354006,11988 -257875,Cc1ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1,0,0.27925006,11028 -257883,Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccc(F)cc3)cn12,0,0.43060037,4832 -257911,O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(C(F)(F)F)c1,0,0.31704113,8977 -257912,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)C1,0,0.28860295,10518 -257919,CCOC(=O)C1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1,0,0.029765962,24113 -257966,Cc1cccc(-n2ncc3c(NCCCO)ncnc32)c1,0,0.41352534,5353 -257967,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.13623062,20884 -258025,COc1cc(C(=O)NCCc2cn3ccc(C)cc3n2)cc(OC)c1OC,0,0.46918273,3898 -258030,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1,0,0.124875136,21619 -258052,Cc1cccc(-n2ncc3c(N4CCCC4)ncnc32)c1,0,0.44556814,4448 -258056,CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.22764236,14400 -258057,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1,0,0.4535123,4237 -258060,O=c1cccc2n1CC1CC2CN(C(c2ccccc2)c2sc3ncnn3c2O)C1,0,0.33221242,8273 -258069,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1,0,0.12010151,21917 -258090,CC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1,0,0.42075232,5137 -258125,CC(C)c1nnc(NC(=O)C2CCCCC2)s1,0,0.14060907,20605 -258144,CCn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.2735085,11384 -258151,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.28843606,10528 -258159,CCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.33816436,7992 -258166,CCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,0,0.34601343,7680 -258173,CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1016525,22827 -258181,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc1OC,0,0.35334346,7403 -258185,Cn1cc(S(=O)(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O,0,0.12566048,21568 -258206,Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.1244275,21649 -258221,NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.13083284,21229 -258244,O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1Cl,0,0.48648474,3483 -258247,COc1ccc(N2CCN(C(CNC(=O)Oc3ccccc3)c3cccnc3)CC2)cc1,0,0.24432889,13254 -258263,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)cc1)CS(=O)C2,0,0.19567715,16680 -258281,Oc1c(C(c2cccs2)N2CCN(c3cccc(Cl)c3)CC2)sc2ncnn12,0,0.3467243,7647 -258290,Cc1ccc(C)c(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1,0,0.58736086,1843 -258323,Cc1csc2nc(CNS(=O)(=O)N(C)C)cn12,0,0.15490267,19617 -258325,O=C(CN1C(=O)CCC1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.1452584,20304 -258338,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)o1,0,0.115393616,22164 -258340,CCOC(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.09275776,23175 -258346,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.11385529,22243 -258357,Cn1c(NC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.15105577,19894 -258381,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccc(F)cc3)cn12,0,0.3011502,9830 -258385,CCCCSc1nc2c(c(=O)n1CC)SC(C)C2,0,0.17691685,18077 -258399,COc1ccccc1C1CC(=O)NC(SCC(=O)Nc2ccccc2)=C1C#N,0,0.61324716,1525 -258404,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.15565285,19563 -258421,COc1ccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)cc1,0,0.43985257,4580 -258424,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.33137617,8302 -258451,COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,0,0.88667315,79 -258466,COc1ccc(OC)c(S(=O)(=O)NCc2csc(C)n2)c1,0,0.28520355,10702 -258472,CCCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18397386,17541 -258474,CCCCCn1c(CNC(=O)CCC)nc2ccccc21,0,0.2763873,11219 -258506,CCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,1,0.64748883,1181 -258512,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1,0,0.15079923,19905 -258518,CC(C)Nc1ncnc2c1cnn2-c1ccccc1,0,0.47806638,3698 -258527,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.38745448,6197 -258536,CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1,0,0.3029432,9714 -258543,COc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1,0,0.43452987,4721 -258563,CCCCCn1c(SC(C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.17780732,18002 -258564,CCOC(=O)CNc1ncnc2nc[nH]c12,0,0.274613,11322 -258576,C=CCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.24151063,13458 -258599,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.18671145,17350 -258615,Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12,0,0.45509803,4200 -258634,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.15499783,19607 -258659,O=C(O)CCn1c(=O)[nH]c2ccccc2c1=O,0,0.17373672,18266 -258663,CC1CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC(C)O1,0,0.46950415,3889 -258675,O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1nccs1,0,0.4503809,4324 -258679,Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,0,0.26554412,11857 -258681,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC,0,0.3846104,6304 -258685,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.3059014,9561 -258701,COc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.42894343,4875 -258702,CC(C)Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.10575143,22637 -258709,CCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.077303484,23664 -258719,COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1,0,0.46293488,4037 -258764,CCS(=O)(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C,0,0.40647817,5569 -258771,CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1O,0,0.19129843,17012 -258777,CCCN(c1ccc(OCC)cc1)c1ncnc2nc[nH]c12,0,0.4486618,4366 -258780,C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22895047,14317 -258795,CC(=O)C(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(C)=O,0,0.22102277,14860 -258801,CCCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.3002963,9874 -258824,Cn1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c1=O,0,0.054373536,24030 -258835,Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.14987259,19966 -258837,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.35745755,7257 -258848,CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.22415216,14641 -258857,CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2Cl)s1,0,0.28539246,10686 -258868,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.18639372,17375 -258870,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,0,0.5868281,1851 -258886,Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1,1,0.24186683,13425 -258887,CCCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3327834,8242 -258902,OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2,0,0.46777275,3935 -258914,O=C(O)c1cccnc1SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.06731018,23869 -258916,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCC1CCCO1,0,0.13668956,20853 -258933,CCOC(=O)CSC(CC)C(=O)Nc1nnc(CC)s1,0,0.12475129,21625 -258958,CCCCn1c(CCNC(=O)CCC)nc2ccccc21,0,0.17610863,18124 -258962,COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(C3CCCCC3)nc21,0,0.26921648,11612 -258967,COc1ccc2c(Cl)c(-c3nnc(SCC(N)=O)n3C)sc2c1,0,0.16936484,18579 -258971,CC(=O)Nc1nc2c(F)cccc2s1,0,0.35287374,7417 -258991,CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.45456007,4213 -259001,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.19243748,16926 -259004,CC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccn12,0,0.3505193,7509 -259005,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)s1,0,0.322906,8695 -259010,COc1ccc(N2CCN(C(=O)c3sc4nc(-c5ccc(F)cc5)cn4c3C)CC2)cc1,0,0.31156334,9265 -259031,CCOCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1544163,19657 -259044,CCCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.30633116,9537 -259050,CC(C)c1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.060258113,23971 -259061,Cc1c(C(=O)N2CCCc3ccccc32)sc2nc(-c3ccccc3)cn12,0,0.60440266,1639 -259066,CCN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.54950774,2330 -259067,CC(NC(=O)C1CCCCC1)C(c1cccs1)N1CCOCC1,0,0.1245783,21638 -259074,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.18894553,17175 -259087,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)cc1,0,0.16842274,18649 -259089,Cn1cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c1=O,0,0.07362384,23749 -259098,CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2c(C)cc(C)cc21,0,0.24738337,13063 -259123,CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.20127197,16254 -259148,CS(=O)(=O)c1ccc(N)cc1,0,0.32250416,8712 -259164,COCCCNc1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,1,0.83877,168 -259171,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C#N)C1,0,0.65519214,1109 -259183,Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.30777144,9454 -259185,COc1ccc(CNC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.19083251,17047 -259211,CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1,0,0.3276841,8470 -259213,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nc2ccccc2s1,0,0.23624638,13825 -259224,CN(CCO)c1ncnc2nc[nH]c12,0,0.335717,8094 -259239,CCSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.3481666,7594 -259289,Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.19930825,16410 -259290,CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,0,0.32414785,8644 -259314,COC(=O)C(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.20005457,16346 -259321,COc1cccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)c1,0,0.39263356,6014 -259322,Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21,0,0.24106237,13501 -259333,N#Cc1nc(-c2ccccc2Cl)oc1NCC1CCCO1,0,0.32915747,8406 -259347,COc1ccc(C(=O)NCc2cn3cccc(C)c3n2)cc1OC,0,0.26065668,12172 -259355,CCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18418775,17524 -259359,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1,0,0.2649158,11886 -259375,CCC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.24377131,13299 -259377,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)cc1,0,0.2985699,9963 -259385,CCSc1nnc(NC(=O)C(C)C)s1,0,0.12954782,21325 -259418,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C1,0,0.117057055,22070 -259427,C=CCNc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.52233243,2802 -259432,O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2n(c1=O)CCS2,0,0.16702561,18757 -259436,O=S(=O)(NCCc1cn2ccccc2n1)c1ccc(F)c(C(F)(F)F)c1,0,0.20773005,15784 -259476,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,0,0.15547676,19573 -259485,CC(=O)NCCc1nc2ccccc2n1Cc1ccccc1,0,0.30952373,9374 -259502,COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1,0,0.30422813,9643 -259536,O=C(NCc1ccccc1Cl)c1cnc2n(c1=O)CCS2,0,0.12944095,21329 -259576,CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,0,0.3275925,8474 -259598,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.13301942,21068 -259627,Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O,0,0.5175955,2874 -259628,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.15542929,19576 -259638,COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1OC,0,0.31080222,9305 -259663,CCOc1ccc(-n2c(O)c(C=NCCN(CC)CC)c(=O)[nH]c2=O)cc1,0,0.24751523,13052 -259687,COC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OC,0,0.31850448,8909 -259695,COc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.37756732,6530 -259704,O=C(COC(=O)C(O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.20227137,16182 -259708,CC(C)(C)SCCNC(=O)COc1ccc(Cl)cc1,0,0.17442822,18228 -259722,COc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.36730757,6884 -259724,Cc1cccc(CN2CCN(c3ccccn3)CC2)c1,0,0.24738498,13062 -259725,O=C(Nc1ccc(O)cc1)C1CC=CCC1,0,0.21242055,15439 -259768,Cc1cccc(NC(=O)c2cccnc2)c1,0,0.21922918,14986 -259771,CCSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.33353063,8206 -259784,COC(=O)COC(=O)CC(CC(N)=O)c1ccccc1,0,0.101705424,22823 -259817,CCc1cc(C=C(Cl)Cl)oc(=O)c1C,0,0.5815508,1923 -259828,Nc1nc2ccccc2nc1N,0,0.4364725,4674 -259840,Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1,0,0.45913935,4104 -259851,O=c1oc2ccccc2c2c1ncn2-c1ccccc1,0,0.72405994,595 -259866,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3,0,0.2892853,10476 -259888,O=C(O)c1cccc(C(=O)Cc2ccccc2)c1,0,0.14223306,20499 -259892,CC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,0,0.2807187,10961 -259897,NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14627235,20224 -259906,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.16178377,19147 -259945,CCCCCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,0,0.15440072,19660 -259977,CSc1ccc(NC(=O)CC(C)=O)cc1,0,0.15389717,19696 -259978,CC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.19759195,16529 -259980,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1,0,0.13195893,21145 -259994,C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.57230175,2037 -259996,S=c1nc(-c2cccc(Br)c2)[nH][nH]1,0,0.31223348,9229 -259997,CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.14951651,20001 -260010,O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl,0,0.16046278,19236 -260028,COC(=O)CCC(=O)Nc1ccc(OC)cc1,0,0.18989007,17118 -260048,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)cc(OC)c1OC,0,0.40070957,5734 -260050,O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Br)o1,0,0.16297112,19039 -260054,O=C(NCc1ccncc1)Nc1ccccc1Cl,0,0.1987466,16448 -260070,COc1cccc(N(CC(=O)NC(C)c2ccccc2)S(C)(=O)=O)c1,0,0.21269383,15415 -260075,COc1ccccc1N1CCN(Cc2ccccc2F)CC1,0,0.36153457,7108 -260103,O=C(O)CC(Cc1ccc(Br)cc1)C(=O)O,0,0.14484853,20330 -260109,CC(C)(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.21759334,15088 -260142,COC(=O)c1cccc(NCN2C(=O)c3ccccc3C2=O)c1,0,0.22603814,14500 -260145,CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1,0,0.34926805,7552 -260150,O=C(CCCOc1ccccc1)Nc1cccc(C(=O)O)c1,0,0.121444196,21834 -260152,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCN2S(C)(=O)=O,0,0.42995095,4848 -260154,CC(C)N(C(=O)C1CC(=O)OC12CCCCC2)C(C)C,0,0.16067928,19225 -260161,COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1,0,0.28540313,10684 -260183,CCOC(=O)CN(C(=O)c1ccccc1)c1ccccc1C,0,0.18961856,17137 -260196,CSc1nnc(-c2ccccc2)o1,0,0.17878722,17933 -260198,O=c1[nH]cnc2c1C1(CCCC1)Cc1ccccc1-2,0,0.44105297,4555 -260205,CCOC(=O)c1sc(/N=C/N(C)C)c(C(=O)OCC)c1C,0,0.30703583,9499 -260213,COc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.32663938,8520 -260216,COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.26661542,11782 -260223,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(C)=O,0,0.22014754,14924 -260237,COc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.30500817,9609 -260240,COC(=O)Cn1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.17989443,17845 -260264,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccccn1,0,0.18486415,17481 -260269,O=S(=O)(NCc1ccccn1)c1ccc(F)cc1,0,0.22479506,14591 -260286,CCN(CC)S(=O)(=O)CCP(=O)(O)CCS(=O)(=O)N(CC)CC,0,0.26811606,11680 -260288,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccncc1,0,0.17381606,18263 -260296,CCC(Sc1nccn1C)C(=O)Nc1cccc2ccccc12,0,0.28930756,10474 -260298,O=C(O)c1cc(C(=O)O)c(-c2ccccc2)c(C(=O)O)c1,0,0.124046005,21668 -260302,Cc1ccc(-c2nc3ccccc3[nH]2)s1,0,0.5397958,2488 -260303,CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2,0,0.29853746,9965 -260305,CCCCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.3106509,9313 -260340,Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1,0,0.30653575,9528 -260365,COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17594287,18133 -260378,CCOc1ccc(N(CC(=O)Nc2ccccc2)S(C)(=O)=O)cc1,0,0.33055317,8342 -260383,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2,0,0.32609883,8547 -260390,Cc1cc(C)nc(SCC(=O)N2CCOCC2)n1,0,0.1287726,21371 -260417,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1Cl,0,0.23218474,14094 -260424,CCCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.4221508,5086 -260434,Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O,0,0.2098587,15631 -260435,CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.22261646,14737 -260458,CCOc1ccc(N=C2NC(=O)C(CC(=O)O)S2)cc1,0,0.23459247,13926 -260483,CCOC(=O)/C(C#N)=C(/C)c1ccc(OC)cc1,0,0.34726563,7628 -260506,Cc1ccc(CN(c2ccc(C(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1,0,0.2750445,11298 -260550,O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1,0,0.2009413,16280 -260555,CC(C)(C)c1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.5086637,3022 -260561,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(N)=O,0,0.45404837,4225 -260564,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O,0,0.22961986,14277 -260566,Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C,0,0.2770783,11175 -260574,CC(CCc1ccc(O)cc1)N(C)CCc1ccccc1,0,0.39043465,6094 -260575,COc1ccc(CN2CCN(c3ncccn3)CC2)c(OC)c1,0,0.25061935,12836 -260597,COc1cc(OC)c(Cl)cc1N,0,0.32227027,8723 -260608,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.14701866,20174 -260628,CC(=O)/C(C(=N)N1CCN(Cc2ccccc2)CC1)=C(\C)O,0,0.18907903,17168 -260646,NC(=O)c1ccccc1NC(=O)c1ccccc1F,0,0.29660228,10082 -260663,O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1cccs1,0,0.26190525,12091 -260668,CCOC(=O)C1CCN(C(=O)c2ccc(OC)cc2OC)CC1,0,0.13363864,21032 -260685,COc1ccc(CSc2nncn2N)cc1Br,0,0.1183681,22005 -260699,COc1ccc(C(=S)N(C)C)cc1OC,0,0.28603017,10652 -260715,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.27000174,11570 -260728,COC(=O)COc1cccc(NC(=O)COc2ccccc2)c1,0,0.124623746,21637 -260732,COCCN1C=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1,0,0.7341721,539 -260753,COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1,0,0.28817058,10541 -260766,CCc1n[nH]c2c1/C(=N\O)CC(C)(C)C2,0,0.22129247,14845 -260797,COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC,0,0.32459098,8620 -260799,CCSc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1,0,0.29285645,10294 -260804,COc1ccccc1N1CCN(Cc2ccccc2Cl)CC1,0,0.40078554,5732 -260827,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCCO1,0,0.089617185,23290 -260833,CCOC(=O)c1ccccc1N1C(=O)CSC1=S,0,0.22868823,14340 -260843,CC(=O)Oc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.120928265,21867 -260871,CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC,0,0.3423493,7822 -260893,CCc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.16144507,19181 -260914,Cc1cc(NO)nc(-c2ccc(Br)cc2)n1,0,0.33311743,8227 -260917,O=C(O)C1CC=CCC1C(=O)NCCc1ccccc1,0,0.15321244,19753 -260922,COc1cccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1,0,0.20039584,16320 -260930,O=C(CSc1nc2ccccc2o1)Nc1ccccc1,0,0.2548396,12541 -260941,CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.46957448,3887 -260955,COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)C12C(=O)Nc1ccccc12,0,0.4059849,5581 -260959,CC(=O)NC(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.24084748,13513 -260960,COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1,0,0.3118077,9256 -260961,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccco1,0,0.43457273,4720 -260974,COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2,0,0.26018193,12197 -260979,COc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1,0,0.18511866,17460 -260983,O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc2cccnc12,0,0.40243748,5684 -260985,COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1,0,0.29458582,10200 -260991,CCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,0,0.5728949,2023 -260992,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1,0,0.15333116,19741 -261026,O=S(=O)(c1cc(Cl)ccc1Br)N1CCOCC1,0,0.22577211,14519 -261037,CCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.36237645,7084 -261059,CC(=O)n1cc(Nc2ccccc2C(=O)O)c2ccccc21,0,0.2761212,11235 -261063,Cc1ccc(CN2CCN(C)CC2)c(C)c1,0,0.23917107,13621 -261067,CCOC(=O)c1nc2nc(C)cc(=O)n2[nH]1,0,0.14893143,20035 -261070,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=O,0,0.3120316,9238 -261079,COC(=O)C1C(=O)C=C(N2CCOCC2)CC1(C)C,0,0.20196052,16204 -261084,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21067053,15579 -261085,COc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.50954324,3004 -261098,COCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1,0,0.17988335,17847 -261100,CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1,0,0.36781397,6867 -261102,CCc1c(O)nc(SCc2ccccc2)n(C(C)CC)c1=O,0,0.254213,12595 -261128,COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(OC)c1O,0,0.47253746,3827 -261146,CCCCOC(=O)c1ccc(NC(C)=O)cc1,0,0.16849646,18647 -261160,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(OC)c1OC,0,0.318572,8906 -261163,C=CCNS(=O)(=O)c1sccc1/C=N/O,0,0.52571225,2735 -261167,CCN(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.6422868,1234 -261169,COc1ccccc1N(CC(=O)NCCc1ccccc1)S(C)(=O)=O,0,0.23087884,14190 -261199,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F,0,0.18886292,17181 -261211,Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1,0,0.4932738,3330 -261213,CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.16123682,19195 -261220,Nc1nnc(COc2ccc(Br)cc2Br)s1,0,0.4445379,4465 -261268,CCOC(=O)c1cccc(NC(=O)c2cccnc2)c1,0,0.15723063,19450 -261284,CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1,0,0.26401156,11956 -261290,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.30975613,9366 -261292,Cc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1,0,0.21528621,15247 -261337,CCOC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.13471106,20977 -261353,O=C(NCCc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.32463348,8617 -261356,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)Nc1ccccc12,0,0.31412187,9125 -261368,CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.33818156,7991 -261369,CCN(C(=O)c1cc(Cl)ccc1OC)C1CCCCC1,0,0.26099476,12144 -261374,O=C(O)CCCC(=O)Nc1ccccc1Br,0,0.15883905,19353 -261392,CCC(C#CCN1CCOCC1)(CC)OCCC#N,0,0.35419285,7370 -261400,C=CCNC(=O)c1ccc(C)cc1Cl,0,0.24390525,13291 -261412,CCC(=O)Nc1cc(C(=O)NCC2CCCN2CC)c(OC)cc1N(C)C,0,0.21324435,15371 -261428,CCc1ccccc1NC(=O)CSc1ncn[nH]1,0,0.17041293,18497 -261447,CCOC(=O)c1sc2ncn(/N=C/N(C)C)c(=O)c2c1C,0,0.43446943,4724 -261448,Cn1c(=O)n(Cc2ccccc2)c2ccccc21,0,0.3320038,8282 -261455,Cc1ccc(OCC(=O)NCCO)cc1C,0,0.14040355,20614 -261458,COC(=O)c1c(N=CN(C)C)c(C#N)c2n1CCCC2,0,0.37253463,6694 -261471,CCOC(=O)C1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1,0,0.11261533,22309 -261490,CN(C)CCCOC(=O)c1ccc(Br)cc1,0,0.23574217,13856 -261493,O=c1cc(-c2ccco2)oc2ccc(Cl)cc12,0,0.58589,1859 -261504,Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12,0,0.40398276,5644 -261512,O=C(Cc1c(F)cccc1Cl)c1ccc(O)cc1O,0,0.33673948,8050 -261517,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccccc1,0,0.5347202,2592 -261527,Cc1ccc(S(=O)(=O)CNC(=O)c2ccccc2)cc1,0,0.26590714,11830 -261583,CCN(Cc1ccccc1)C(=O)CCCOc1ccccc1,0,0.12292218,21749 -261603,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1OC,0,0.18735784,17292 -261623,O=S1(=O)CC(O)C(Nc2ccccc2Cl)C1,0,0.24745402,13056 -261632,Cc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.073175214,23765 -261682,COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1,0,0.2574509,12389 -261696,C=CCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1,0,0.3984012,5812 -261745,CC(=O)c1cccc(NC(=O)C2CCCCC2)c1,0,0.17388436,18261 -261753,COc1cc(NC(=O)C2CCCC2)c(OC)cc1Cl,0,0.22762446,14403 -261760,CCOCC(O)CS(=O)(=O)c1ccccn1,0,0.34311196,7798 -261766,c1ccc(OCCSc2nc3ccccc3o2)cc1,0,0.4205438,5144 -261769,COC(=O)CN(c1ccccc1C)S(C)(=O)=O,0,0.26916638,11616 -261771,COc1ccccc1OCC(=O)NC1CCCCCC1,0,0.18555932,17430 -261779,Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nncn21,0,0.2624556,12055 -261795,COCCCNC(=O)c1ccc(C(=O)NCCCOC)cc1,0,0.22392426,14655 -261801,O=C(O)CN=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.22837856,14360 -261808,CCc1ncc(C(=O)c2ccc(OC)cc2)n1C,0,0.24537337,13170 -261814,CC(=O)N(c1ccccc1)C1SC(=O)N(c2ccccc2)C1=O,0,0.23477313,13910 -261819,Cc1ccc(C)c(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)c1,0,0.39098507,6067 -261828,CCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccccc2C)c1=O,0,0.15781218,19408 -261840,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.23045571,14210 -261842,O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.19615965,16637 -261845,CCC(C#CCN1CCCCC1)(CC)OCCC#N,0,0.38476935,6298 -261857,CCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.19159567,16990 -261858,CCCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O,0,0.117643416,22041 -261874,COc1ccc2c(c1)CC(C1(O)C(=O)N(C)c3ccccc31)C2=O,0,0.53604937,2568 -261881,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(O)c1,0,0.15647298,19507 -261882,O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.17075326,18473 -261912,COc1ccc(Cl)cc1N(CC(=O)N1CCC(C)CC1)S(C)(=O)=O,0,0.13653834,20867 -261928,Cc1ccc(C(=O)NCCCCNC(=O)c2ccc(C)o2)o1,0,0.21514155,15257 -261938,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1,0,0.32166955,8753 -261960,Cc1ccccc1-n1nnnc1-c1ccccc1,0,0.3544173,7362 -261992,Cc1ccc(C(=O)NCCCn2ccnc2)o1,0,0.27187946,11462 -262017,CC(C)OC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.34920174,7555 -262039,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1,0,0.19978482,16367 -262046,O=C(O)COc1cccc(NC(=O)c2ccccc2)c1,0,0.13498256,20962 -262063,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.20745222,15808 -262105,Nc1c(Br)cc(Br)c(N2CCCC2=O)c1Br,0,0.41437784,5323 -262110,CCC(C)NC(=O)C1CCN(C(=O)c2ccccc2)CC1,0,0.099139564,22938 -262116,C=CCc1cccc2cc(C(=O)N(C)C)c(=O)oc12,0,0.27742687,11148 -262140,CCOC(=O)CNC(=O)CSP(=S)(OCC)OCC,0,0.12196009,21803 -262156,CC12CCC(C(=O)N3CCCCC3)(CC1=O)C2(C)C,0,0.12359692,21704 -262160,O=C(c1ccco1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.1897674,17128 -262164,CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.23649353,13809 -262187,CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1,0,0.20408157,16053 -262231,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.30473182,9621 -262244,CCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1,0,0.30227676,9761 -262260,O=C(O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.22465734,14604 -262263,COC(=O)c1cc(OC)c(OC)cc1N=CC1=C(O)CC(C)(C)CC1=O,0,0.20244727,16169 -262269,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCc1ccccc1,0,0.28103888,10940 -262279,COc1ccc(NC(C)=O)c2nc(C)c(C)nc12,0,0.60229003,1667 -262286,COc1ccc(-c2nnc(N)s2)cc1,0,0.30854526,9423 -262359,COc1ccccc1OCCCc1c(C)n[nH]c1C,0,0.3992351,5784 -262397,COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.29650992,10088 -262404,CCCCOCCCNC(=O)Cc1ccccc1OC,0,0.13058822,21249 -262416,COc1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC,0,0.08557379,23406 -262430,NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1,0,0.22446477,14621 -262462,Cc1cccc(NC(=O)CCN2CCOCC2)c1,0,0.20437978,16035 -262498,Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.1924972,16916 -262502,CCC(C)Sc1nc(O)cc(=O)[nH]1,0,0.21586938,15204 -262516,CC1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.043344017,24084 -262544,Cn1c(O)c(C=NCc2cccs2)c(=O)n(C)c1=O,0,0.09142501,23215 -262548,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1,0,0.34206,7839 -262555,O=C(Nc1cccnc1)c1ccccc1F,0,0.212488,15432 -262617,COc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1,0,0.16919006,18594 -262618,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cc2)C1,0,0.18887934,17180 -262631,COc1cc(C(C#N)N2CCCCC2)ccc1O,0,0.2734388,11387 -262638,CCOC(=O)c1c(C)[nH]c(C(=O)OC)c1CCC(=O)OC,0,0.13106905,21207 -262639,CCOC(=O)/C=C(\C)Nc1cc(C)nn1-c1ccccc1,0,0.36162245,7104 -262645,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,0,0.61592793,1503 -262650,Cc1ccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)cc1,0,0.17843531,17967 -262652,Clc1ccc2oc(-c3ccccc3)nc2c1,0,0.4161547,5265 -262661,Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccccc1,0,0.4475362,4387 -262678,C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc12,0,0.2733155,11393 -262693,CCOc1cc(C(=O)N2CCN(c3ccccc3)CC2)cc(OCC)c1OCC,0,0.38674313,6231 -262702,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(C)C)c1ccccc1CC2,0,0.35309368,7411 -262735,CC1(C)CC(=O)C=C(Nc2ccccc2F)C1,0,0.1469361,20182 -262742,CCCCOC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.23594943,13848 -262758,COc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1,0,0.27893922,11056 -262759,COc1cc2c(cc1OC)CN(Cc1ccc(OC)c(C)c1OC)CC2,0,0.5300683,2670 -262761,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1F,0,0.18907613,17169 -262783,O=C(COc1ccccc1Br)NCc1ccco1,0,0.29236642,10314 -262789,CN(C(=O)Oc1cccc2cccnc12)c1ccccc1,0,0.6857264,856 -262820,CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C,0,0.3324652,8258 -262828,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.20316106,16113 -262847,COc1ccc(OC)c(NC(=O)C2COc3ccccc3O2)c1,0,0.28165632,10903 -262855,CCN(CC)S(=O)(=O)C1CCS(=O)(=O)C1,0,0.2681626,11678 -262868,COC(=O)NCc1ccc(Cl)c(Cl)c1,0,0.26336136,11997 -262873,Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br,0,0.25071377,12825 -262891,COc1ccc(NC(=O)c2ccccc2C)c(OC)c1,0,0.32612,8545 -262896,CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O,0,0.14741518,20146 -262901,Fc1ccc(CN2CCCCCCC2)c(F)c1,0,0.23864786,13656 -262909,Nc1cc(N)nc(SCCOc2ccccc2)n1,0,0.25302657,12691 -262923,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1,0,0.23672855,13796 -262928,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N(CC)CC,0,0.18076809,17791 -262929,O=C(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1,0,0.08607873,23395 -262938,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1,0,0.18546405,17438 -262951,O=S(=O)(Cc1ccccc1)N1CCCC1,0,0.21563414,15218 -262972,Cc1ccccc1-n1nc(-c2ccc(N)cc2)cc1N,0,0.59925777,1701 -262981,COc1ccc(CC(C)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.20122805,16261 -262999,CCCc1ccc2c(N)c(C#N)sc2n1,0,0.49727973,3251 -263004,O=C1c2ccccc2NC(c2ccccc2)N1c1ccc(O)cc1,0,0.5966404,1726 -263009,COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.35929066,7191 -263016,COc1cc(OC)cc(C(=O)NCC2CCCO2)c1,0,0.2354292,13876 -263020,Cn1c(O)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.2238761,14656 -263027,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCNCC1,0,0.3237215,8662 -263055,CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12,0,0.47643727,3737 -263072,CC(=O)Nc1nc2ccccc2n1CCN(C)C,0,0.30132788,9820 -263075,CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC,0,0.47631592,3741 -263077,O=C(O)CSCCc1ccccn1,0,0.10102917,22856 -263081,Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1,0,0.3006793,9857 -263181,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccccc1,0,0.14513782,20316 -263190,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.11119308,22384 -263209,CN1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)CC1,0,0.1628522,19054 -263212,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.080585174,23565 -263229,CSc1nc2ccccc2n1CC(=O)Nc1ccccc1,0,0.23571636,13858 -263244,CC(C)Oc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.33592382,8087 -263246,COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccccc1,0,0.28871012,10512 -263249,O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1,1,0.33986825,7931 -263261,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.18804625,17240 -263272,CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.43209118,4786 -263292,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccccc1,0,0.23490687,13905 -263327,COc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1,0,0.21846585,15036 -263342,O=C1NCCCC1C(=O)NCCNC(=O)C(F)(F)F,0,0.1432684,20434 -263368,CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1,0,0.1675059,18721 -263373,Cc1cccc(-c2nc3ccccc3c(=O)n2-n2cccc2)c1,0,0.46345553,4022 -263375,COc1cc(CN2CCN(CCOCCO)CC2)cc(OC)c1OC,0,0.17570657,18148 -263383,CNC(=O)NC1CCCc2ccccc21,0,0.27834067,11092 -263409,COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC,0,0.2288627,14325 -263413,O=C(O)C1CC(=O)N(CCOc2ccccc2)C1,0,0.1568508,19477 -263414,CCCSC1=N/C(=C\c2ccsc2)C(=O)S1,0,0.22421014,14640 -263417,CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.3587517,7212 -263419,C/C(NCCN1CCOCC1)=C(\C#N)C(N)=O,0,0.15248068,19817 -263441,OCCCc1nc2ccccc2n1CCOc1ccccc1,0,0.30961516,9371 -263446,Cc1cc(-c2cccs2)n[nH]1,0,0.31017467,9336 -263457,CC1CCCCC1N=CC1=C(O)CC(C)(C)CC1=O,0,0.20500636,15984 -263462,CS(=O)(=O)NCCSCc1ccc(Cl)cc1,0,0.28562203,10675 -263517,CC1(C)CNC(=O)CC(C)(C)N1O,0,0.19275601,16889 -263522,COc1cc(C(=O)Nc2nncs2)cc(OC)c1OC,0,0.42976594,4852 -263524,COC(=O)C(C(=O)OC)=C(/C=C/N(C)C)N(C)C,0,0.3675356,6875 -263546,C=CCOc1ccc(/C=C/C(C)=N\O)cc1,0,0.5744058,2009 -263557,COc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC,0,0.23235123,14082 -263574,CC(=O)NC(C)(C)C1CC=C(C)/C(=N\O)C1,0,0.42310992,5059 -263576,O=C(O)COc1ccc2c(c1)OCCO2,0,0.18526606,17450 -263577,CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C,0,0.3317903,8285 -263588,CCS(=O)(=O)c1ccc(S(=O)(=O)CC)s1,0,0.42632008,4953 -263623,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccncc2)C(C#N)=C(N)O1,0,0.41472238,5309 -263625,CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(C)Cc2ccccc2-3)S1,0,0.37074327,6765 -263654,COc1cccc(C(=O)NCc2cccnc2)c1,0,0.15858902,19366 -263658,CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1,0,0.17717165,18053 -263668,CCNc1nc(NCC)nc(-n2nc(C)cc2C)n1,0,0.38012087,6450 -263677,CCCCCOC(=O)Nc1nnc(CCC)s1,0,0.1711612,18453 -263686,Cc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1C,0,0.15997924,19278 -263689,COc1cccc2c(=O)c(C/C=C(/C)Cl)c(C)[nH]c12,0,0.51266414,2951 -263693,Brc1ccccc1CN1CCC(N2CCCCC2)CC1,0,0.27429324,11347 -263709,COC(=O)c1ccccc1NC(=O)CSc1ccccc1,0,0.16267094,19070 -263727,S=C(c1ccc(Cl)cc1)N1CCOCC1,0,0.2895164,10458 -263734,O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1,0,0.35875794,7211 -263740,CCCc1cc(=O)oc2cc(C)c3c(C)coc3c12,0,0.6651392,1007 -263746,CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(C)=O)c12,0,0.3922744,6031 -263747,c1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.51633424,2895 -263758,COC(=O)C1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.173309,18296 -263768,N#Cc1cccc(CSc2nnc(CCCO)n2-c2ccccc2)c1,0,0.2366681,13798 -263769,O=C(O)CCSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.24597819,13143 -263778,CCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.3463993,7665 -263781,CCCC(N)CCCCCC(=O)O,0,0.26261485,12040 -263792,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1,0,0.27676103,11197 -263795,O=C(CCN1CCCCCC1)Nc1ccc(F)c(F)c1,0,0.18219523,17675 -263802,c1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.093139656,23162 -263806,COc1ccccc1NC1=C(C)C(=O)CC1,0,0.3425278,7817 -263816,CCOc1cccc(OCCOCCN2CCCC2)c1,0,0.1975011,16542 -263823,COc1c(Br)cc2c(C)c(C(=O)O)oc2c1Br,0,0.37285164,6683 -263829,O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CCCC1,0,0.4172174,5234 -263867,CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.3427639,7807 -263872,CC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1,0,0.25387573,12620 -263903,C=CCSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.3114892,9268 -263940,CCC(CC)C(=O)Nc1ccccc1NC(C)=O,0,0.17600283,18128 -263943,CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1,0,0.56861746,2097 -263963,CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.35039213,7513 -263968,Cc1cc(OCC(=O)NCCCN(C)C)cc(C)c1Br,0,0.19029464,17087 -263989,CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1,0,0.108851805,22482 -263999,CC/C(=N\O)C(C)(C)/[N+]([O-])=C/c1ccc(Br)cc1,0,0.4497592,4342 -264001,COCCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCOC,0,0.2273116,14425 -264004,CCCOC(=O)c1c(N)sc2c1CCC2,0,0.22150694,14827 -264008,COc1cc(NC(=O)CC(C)C)ccc1NC(=O)c1ccco1,0,0.1897686,17127 -264026,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.4903546,3401 -264046,c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.30542934,9583 -264064,COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12,0,0.6361111,1291 -264084,CCOC(=O)Cn1c(C)nc2ccccc21,0,0.2523688,12735 -264085,CCOC(=O)C1CCN(Cc2ccc(N(C)C)cc2)CC1,0,0.16801976,18679 -264087,CCOC(=O)C(NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(O)c1ccccc1,0,0.13190655,21148 -264089,CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1OCC,0,0.24922797,12930 -264115,CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1,0,0.15343371,19733 -264131,CCOC(=O)C1CCN(Cc2ccc(OC)cc2OC)CC1,0,0.16482133,18899 -264134,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Br,0,0.120579086,21887 -264151,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nccs1,0,0.13355762,21036 -264158,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccnc1,0,0.29565582,10139 -264171,CCN(CC)C(=O)c1sc(N)c(C#N)c1C,0,0.12071935,21876 -264178,Cn1c(SCC(=O)Nc2ccccc2)nc(O)cc1=O,0,0.22158386,14822 -264205,COc1cc(NC(=O)C2CC2)c(C(=O)O)cc1OC,0,0.090121195,23271 -264219,COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.25401482,12611 -264234,COc1ccc(OC)c(NC(=O)Nc2ccccc2C)c1,0,0.3488997,7565 -264248,COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.13000824,21295 -264324,CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1,0,0.34824178,7590 -264339,COc1ccc(NC2CCN(CCc3ccccc3)CC2)c(OC)c1,0,0.31435838,9111 -264343,COc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.263967,11961 -264350,Cc1ccc(S(=O)(=O)N(CCC#N)CCN2CCCC2)cc1,0,0.25069013,12827 -264355,CC1=C(C(N)=O)C(c2ccco2)C(C(N)=O)=C(C)N1,0,0.3727673,6685 -264359,CC(=O)C1=C(N2CCCCC2)CCC1=O,0,0.13016033,21282 -264360,Cc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.5593692,2206 -264361,CCc1c(C)[nH]n(CCC#N)c1=O,0,0.29285884,10293 -264384,CC1(C)CC(=O)C(C=NC2CC(C)(C)NC(C)(C)C2)=C(O)C1,0,0.12687,21504 -264387,COc1ccccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.23097818,14183 -264414,CCC(CC)C(=O)N1c2ccc(F)cc2CCC1C,0,0.2823528,10872 -264486,Cc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1NC(=O)OCC(F)(F)C(F)F,0,0.22311264,14707 -264487,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1,0,0.58326185,1901 -264493,CC1(C)CC(=O)C(C=Nc2ccccc2)=C(O)C1,0,0.13074152,21236 -264496,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CCCC2=O)N1,0,0.5876743,1840 -264499,CCOC(=O)c1c[nH]c2c(Cl)ccc(Cl)c2c1=O,0,0.37637532,6570 -264522,S=c1[nH]nc(COc2ccccc2)n1C1CCCCC1,0,0.16645497,18791 -264545,COc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.2525726,12718 -264546,CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.30585578,9563 -264552,C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1,0,0.4909651,3385 -264559,Cc1cccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.11864762,21992 -264569,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1CO,0,0.34628794,7671 -264570,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.4642264,4009 -264592,CCSc1nnc(NC(=O)CSc2ncccn2)s1,0,0.20094126,16281 -264603,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.44379416,4484 -264646,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1,0,0.24260965,13381 -264650,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1,0,0.23227294,14087 -264654,Cc1nnc(SCC(=O)NC(C)c2ccccc2)[nH]c1=O,0,0.081777796,23523 -264659,NC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1,0,0.21244329,15436 -264669,CCOC(=O)C1C(=O)N(C(=O)c2cncc(Br)c2)CC1c1ccccc1,0,0.2772774,11165 -264680,Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1,0,0.26655325,11787 -264696,CC(=O)c1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1,0,0.12799326,21424 -264733,COC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,0,0.2945076,10202 -264750,Cc1c(NC(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.21545202,15231 -264782,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,0,0.36398062,7022 -264784,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCOCC1,0,0.49486038,3293 -264790,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1,0,0.26240993,12057 -264808,COc1ccc(C(O)c2nc3ccccc3n2C)cc1OC,0,0.51742125,2879 -264842,CCc1ccccc1NC(=O)c1cccs1,0,0.32112175,8780 -264862,NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1,0,0.27446234,11335 -264867,Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2,0,0.7151178,648 -264876,O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O,0,0.34658432,7657 -264883,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1,0,0.45346484,4240 -264918,CC(C)(C)c1ccccc1OCCN1CCCC1,0,0.2932579,10276 -264932,CCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1,0,0.21454792,15300 -264940,Clc1ccccc1CSc1cn2c(n1)CCC2,0,0.13678518,20842 -264959,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Br)o1,0,0.27105337,11516 -265003,CCOc1ccc(C(=O)NCc2ccco2)cc1,0,0.2347699,13911 -265021,COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.33241376,8263 -265023,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(N)=O,0,0.18915187,17165 -265045,CC(=O)Nc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1,0,0.07827765,23630 -265068,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1OC,0,0.121267214,21848 -265102,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O,0,0.3588065,7210 -265118,COc1ccccc1OCCCCCc1c(C)n[nH]c1C,0,0.34801045,7599 -265143,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.38416225,6316 -265152,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)OC(C)C)N1,0,0.6376265,1282 -265187,C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1,0,0.40254918,5681 -265193,O=C(CC12CC3CC(CC(C3)C1)C2)NCO,0,0.22395234,14652 -265203,CC1(C)Cc2ccccc2C(N)=C1C#N,0,0.4062701,5574 -265211,CCOc1ccc(-c2nnc(N)s2)cc1,0,0.30698532,9504 -265219,O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1,0,0.37239698,6698 -265230,COc1cc(C(=O)NCc2ccco2)c(Br)c(OC)c1OC,0,0.3847884,6297 -265242,O=C(CC(=O)c1ccccc1O)c1cccc(F)c1,0,0.60485387,1629 -265246,Cc1cc(OCCN2CCCC2)ccc1C(C)C,0,0.249572,12905 -265248,O=C(CSc1ccccc1)NCc1cccnc1,0,0.16159238,19171 -265277,COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccsc1,0,0.51660365,2892 -265281,COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C,0,0.16814639,18670 -265298,O=c1sc2ccccc2n1COc1ccccc1,0,0.30923608,9391 -265315,CC1Cc2ccccc2C(=O)N1,0,0.2931069,10281 -265322,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1,0,0.6464491,1189 -265347,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.74021554,502 -265367,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.32252875,8710 -265385,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.15902884,19337 -265388,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.14516065,20314 -265393,Cn1cc(C(=O)C(=O)NC2CC2)c2ccccc21,0,0.1728585,18322 -265394,Cc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.25539038,12507 -265401,O=C1C=C(c2ccc(F)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.48744774,3459 -265405,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C,0,0.39509568,5927 -265436,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.15524308,19591 -265459,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)s1,0,0.1578588,19403 -265460,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1ccccc1,0,0.10017942,22896 -265475,N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(Cl)cc2S3(=O)=O)CC1,0,0.5050013,3100 -265477,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.13120127,21198 -265485,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)c(F)c3)C2)cc1,0,0.81535137,218 -265488,O=C(O)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O,0,0.26301834,12014 -265501,COc1ccc(CNC(=O)COC(=O)C2=Cc3ccccc3OC2)cc1,0,0.2679306,11690 -265526,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc1S2(=O)=O,0,0.58074737,1933 -265546,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1,0,0.12507102,21609 -265551,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.31684744,8986 -265572,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.2926117,10301 -265594,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.16213618,19114 -265599,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.14224592,20498 -265615,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3)C2)cc1,0,0.54732907,2366 -265616,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.18592596,17399 -265618,CC(C)c1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1,0,0.6200609,1460 -265643,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc([N+](=O)[O-])o1,0,0.92319494,33 -265656,Clc1ccc(-c2ccccc2)cn1,0,0.39402843,5968 -265709,CC(=O)N/C(=C/C(C)C)c1ccccc1,0,0.45080528,4313 -265722,COCCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1,0,0.38065746,6435 -265733,Cc1ccccc1N1C(=O)CC(C(C)(C)C)CC1=O,0,0.2788609,11062 -265737,COc1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.47165284,3839 -265744,CC(C)(C)C(CCl)C(=O)NN=C(c1ccccc1)c1ccccc1,0,0.68108386,889 -265761,O=C1C2CCc3ccccc3C2N1c1ccccc1,0,0.37290153,6679 -265783,CCC(O)(C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1OC,0,0.37980965,6465 -265784,CCOC(=O)/C=C/[C@H]1CCc2cccc(Cl)c2O1,0,0.2746486,11321 -265786,C=C(C)C[C@]1(C(=O)OCC)C(=O)Oc2ccc3ccccc3c2N1C,0,0.2858972,10660 -265795,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.30368415,9680 -265803,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.39892364,5799 -265808,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.36957338,6806 -265821,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.32098204,8788 -265851,C[C@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1,0,0.20037554,16323 -265861,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CC1,0,0.18295138,17615 -265870,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CCC1,0,0.1743634,18234 -265871,CN(C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CC1,0,0.1325654,21102 -265872,CN(C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1)C1CC1,0,0.1910193,17033 -265900,O=C(O[C@@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3)c1ccccc1Br,0,0.230406,14213 -265907,COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.252172,12747 -265957,COC(=O)c1cc(Br)ccc1N(Cc1cc(OC)cc(OC)c1)S(C)(=O)=O,0,0.35429516,7367 -265960,CN1c2ccccc2-c2ccccc2S1(=O)=O,0,0.41678357,5247 -265963,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21,0,0.34748834,7620 -265990,CC1(C)CCC(=O)N2CC[C@H]3c4cc5ccccc5nc4C[C@@H]1[C@H]32,0,0.31973445,8842 -266005,CC(C)(C)CC(C)(C)N=C1Nc2ccccc2NC12C[C@H]1CCC(=O)N3CC[C@@H](C2)[C@@H]13,0,0.26440614,11928 -266006,CC(C)(C)CC(C)(C)N=C1Nc2cc(Cl)c(Cl)cc2NC12C[C@H]1CCC(=O)N3CC[C@@H](C2)[C@@H]13,0,0.41479573,5306 -266010,O=C1CCC[C@@H]2[C@H](Cc3ccccc3)[C@@H](O)C[C@@H]3CCN1[C@@H]32,0,0.17104311,18459 -266023,C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.10380129,22726 -266028,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.18664615,17355 -266032,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1,0,0.14133604,20561 -266057,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0,0.31895116,8890 -266068,O=C(O)C[C@@H](O)C(=O)O,0,0.18537457,17444 -266080,COc1cccc(N=C2SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1,0,0.19702084,16578 -266084,COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.26563796,11844 -266090,CC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1,0,0.18949224,17147 -266102,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1,0,0.4698778,3876 -266113,CN(C)c1nc(NCc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.38096073,6424 -266141,COc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.20936702,15673 -266144,CCc1oc(C(=O)O)cc1COC,0,0.16049495,19233 -266145,CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1,0,0.143241,20437 -266148,CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(C)on1,0,0.19923326,16412 -266172,COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)c1,0,0.13598333,20902 -266173,Fc1ccc(CSc2nnc(-c3cccs3)o2)cc1,0,0.18701193,17330 -266181,C=CCNc1nc(NCCN2CCOCC2)nc(OC)n1,0,0.28458372,10733 -266184,CC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1,0,0.4491926,4353 -266191,COCCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.15255405,19812 -266196,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccco1,0,0.14965473,19986 -266208,O=C(c1c(Cl)cccc1Cl)N1CCCCCC1,0,0.20492631,15990 -266212,CCOc1ccccc1NC(=O)N1CCC(NC(=O)c2ccccc2C)CC1,0,0.28162774,10909 -266250,CCC(Oc1ccccc1)C(=O)Nc1ccccn1,0,0.15680908,19480 -266258,CCCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.2791022,11040 -266261,Nc1nnc(-c2cccs2)s1,0,0.23465523,13919 -266291,Cc1nnc(NC(=O)Oc2ccccc2)s1,0,0.1698941,18535 -266296,O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1Cl,0,0.18730204,17302 -266300,c1ccc2c(c1)CCCN2Cc1nnnn1C1CCCC1,0,0.1361699,20890 -266307,CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12,0,0.16865836,18628 -266308,O=C(O)CCCC(=O)N1CC(=O)Nc2ccccc21,0,0.1162398,22106 -266310,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)OC)c(OC)c1,0,0.17871132,17944 -266344,COc1cc(C2CC(=O)Nc3ccccc3S2)cc(OC)c1OC,0,0.5328399,2618 -266350,COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1OC,0,0.07475812,23721 -266355,Cn1cccc1C(=O)c1ccc(Cl)cc1Cl,0,0.36377203,7032 -266367,Cc1sc2ncn(CC(=O)OCC(=O)NC(C)(C)C)c(=O)c2c1C,0,0.12853423,21389 -266371,O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1,0,0.27573293,11254 -266377,CCCCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.18300809,17607 -266397,Cc1ccn2c(NC3CCCCC3)c(C)nc2c1,0,0.36959937,6804 -266410,CN=C1SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C,0,0.28250036,10860 -266424,Cc1onc(-c2ccccc2)c1C(N)=O,0,0.27248344,11437 -266426,O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1,0,0.39011776,6101 -266443,N#Cc1ccc(N2CCNCC2)c(F)c1,0,0.38218057,6394 -266444,CCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1,0,0.1261685,21546 -266462,Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.2218852,14795 -266473,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.11577717,22137 -266477,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1,0,0.6564899,1091 -266478,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccncc1,0,0.6464098,1190 -266495,Cc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1,0,0.27727818,11164 -266504,Cc1ccc2c3c(c(SCC(=O)Nc4nonc4C)nc2c1)CCCC3,0,0.5680512,2107 -266520,O=C(NCc1ccco1)c1cccs1,0,0.20763412,15796 -266533,CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.1850136,17467 -266534,O=C(NC1CCN(C(=O)N2CCOCC2)CC1)c1ccccc1,0,0.20073089,16299 -266538,CCCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.06633344,23881 -266550,O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.35969672,7175 -266569,O=C(O)CCC(=O)Nc1ccccc1N1CCOCC1,0,0.14412132,20376 -266571,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCCC1,0,0.07426072,23738 -266593,COC(=O)C(C)Oc1ccc(=O)[nH]n1,0,0.19041164,17075 -266598,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.10282004,22779 -266612,COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c2c1,0,0.2202926,14909 -266623,Cn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1,0,0.2132026,15375 -266626,CCOC(=O)COc1nc(C)c(Br)c(OC)n1,0,0.2504673,12845 -266645,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,0,0.11176625,22348 -266688,CC1CCCC(C)N1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.1727675,18328 -266743,COC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(C)cc1,0,0.23985277,13571 -266759,CC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.36413124,7015 -266768,CCN(CC)C(=O)N1CCC(NC(=O)c2ccccc2)CC1,0,0.11293733,22292 -266782,CCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.3802399,6446 -266789,COC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.13455209,20985 -266832,COc1ccc(OC)c(C(=O)Cn2nnc3ccccc3c2=O)c1,0,0.22893468,14320 -266854,Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1,0,0.13139912,21186 -266858,CCc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.3512669,7485 -266921,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1OC,0,0.14284599,20455 -266922,COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1,0,0.2996601,9913 -266924,O=C(O)Cn1nc2ccccc2n1,0,0.18966872,17134 -266932,COc1nc(Nc2cccc(C(F)(F)F)c2)nc(OC)n1,0,0.4132074,5366 -266945,CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccco1,0,0.22227521,14771 -266967,COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.118403986,22003 -266977,COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc(OC)c1OC,0,0.74986684,454 -266984,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21,0,0.19571173,16677 -266985,CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1,0,0.5176737,2872 -266994,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.3073201,9481 -267053,CCCCC(=O)Nc1ccc(NC(=O)C2CC2)nc1,0,0.19016774,17092 -267091,Cc1ccc(Nc2nc3nonc3[nH]c2=O)cc1C,0,0.54448223,2405 -267107,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1OC,0,0.110144064,22423 -267111,CCNC(=O)Nc1cc2nc(C)n(Cc3ccc(Br)cc3)c2nc1C,0,0.37127325,6746 -267116,O=C(CN1C(=O)CSC1=O)Nc1ccccc1F,0,0.086496145,23384 -267133,CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)C1,0,0.13032845,21266 -267134,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)c1,0,0.1411628,20576 -267165,COC(=O)C1C(O)=C(C=NC2CCCCC2)C(=O)CC1(C)C,0,0.23969068,13587 -267176,CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1,0,0.30998304,9350 -267206,COc1ccc(OC)c(NC(=O)Cn2c(-c3ccc(Cl)cc3)noc2=O)c1,0,0.43838733,4612 -267207,C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21,0,0.5798641,1945 -267215,COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1,0,0.43388528,4738 -267216,COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2,0,0.24452057,13241 -267220,O=C(NC1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.21352708,15357 -267226,CC1CN(C(=O)CN2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.050812073,24052 -267264,Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1,0,0.69272435,803 -267283,COc1cc(C2N3CC4(C)CN2CC(C)(C3)C4)ccc1O,0,0.2648228,11899 -267313,CCc1ccccc1NC(=O)Cn1nnc(-c2cccs2)n1,0,0.22253117,14745 -267314,O=C(NC1CCCCC1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1,0,0.28997636,10428 -267330,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,0.16193354,19130 -267334,CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.19994812,16351 -267335,COc1ccc(CCN2C(=O)CC(C(N)=O)SC2=Nc2ccccc2)cc1OC,0,0.310726,9309 -267342,O=C(CCCOc1ccc(Cl)cc1Cl)NCCCO,0,0.16430494,18950 -267345,O=C(O)CN1C(=O)CC(Cc2ccc(Cl)cc2)C1=O,0,0.09501207,23105 -267347,Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)c(C)c1,0,0.2194828,14969 -267361,COc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1,0,0.29371724,10256 -267376,CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccc(C)cc32)C(C#N)=C(N)O1,0,0.5253628,2742 -267389,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCC1CCCO1,0,0.10975315,22436 -267425,CCC(=NCCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.22259286,14742 -267427,CCCn1c(SCC(=O)NCC2CCCO2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07794861,23644 -267432,COc1ccccc1Nc1nc(N)nc(CSc2nc(C)cc(C)n2)n1,0,0.26086184,12156 -267448,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1C,0,0.18016165,17823 -267459,CC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22595587,14508 -267499,COc1ccc(N2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1,0,0.09327864,23160 -267504,CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,0,0.34147272,7861 -267508,CC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21,0,0.19496575,16716 -267525,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCCC(C)C)c1,0,0.10269404,22787 -267537,CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.15264645,19809 -267545,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(F)cc1,0,0.065454096,23894 -267582,CCN(CC)S(=O)(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.22658588,14469 -267665,CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.17197922,18390 -267667,Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.6166024,1492 -267687,O=C(O)c1cccn2c(=O)c3ccccc3nc12,0,0.118459016,22000 -267694,COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)o2)cc1OC,0,0.09135073,23218 -267713,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCOCC3)cc2c1,0,0.21857235,15030 -267717,CCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.22710328,14437 -267729,CCc1ccccc1NC(=O)C(C#N)Cc1cccnc1,0,0.1761609,18121 -267738,CC(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21,0,0.07709384,23668 -267746,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(F)cc3)cc2c1,0,0.46662733,3955 -267775,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)nc2)cc(OC)c1OC,0,0.61467016,1514 -267817,Cc1ccc2c(N)c(C)ccc2c1,0,0.48925993,3418 -267821,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C,0,0.18720448,17315 -267832,COc1ccccc1-c1nnn(CC#N)n1,0,0.23933594,13605 -267848,Cc1csc(N(C)C(=O)CSc2nnc(COc3ccccc3C)o2)n1,0,0.15298769,19779 -267857,COC(=O)c1nc2nc(C)cc(C(F)(F)F)n2n1,0,0.1952827,16701 -267868,Cc1cc(N)n(C2CCN(C)CC2)n1,0,0.20195791,16205 -267884,CC(C)C(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,1,0.08307395,23476 -267915,CC(C)(C)OCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.1467405,20198 -267931,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17301857,18314 -267943,CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.11853548,21995 -267951,Cc1cccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.30055347,9862 -267956,CCCS(=O)(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.25796622,12354 -267985,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.07821035,23634 -267992,CCC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C,0,0.17946093,17891 -267994,COc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.26788116,11695 -268013,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccccc3)CC2)n1,0,0.21474452,15290 -268030,CCCC(c1nnnn1Cc1cccs1)N1CCN(c2ccc(OC)cc2)CC1,0,0.16179131,19144 -268032,CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O,1,0.26499918,11884 -268035,COCc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.20382087,16073 -268039,O=C1CCCc2c1cc(C(=O)Nc1ccc(Cl)cn1)c(=O)n2-c1ccccc1,0,0.52248526,2800 -268060,CC1=C(C#N)C(=O)N(C)C(C)(C)C1,0,0.25907916,12274 -268076,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)c1,0,0.13085175,21226 -268114,CCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.24280995,13367 -268116,Cc1cc(C)cc(C(=O)NCc2ccncc2)c1,0,0.19685513,16587 -268125,CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N,0,0.18270399,17635 -268179,CC(C)(C)c1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.29532483,10160 -268182,Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccc(F)cc3)c2n1,0,0.463609,4020 -268185,COc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,0,0.46709418,3944 -268230,O=C(COC(=O)c1cnccn1)c1ccccc1,0,0.20198606,16201 -268258,CCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1,0,0.11683251,22078 -268264,COc1ccc(CC(=O)Nc2nncs2)cc1OC,1,0.19647498,16619 -268269,Cc1cc2c(=O)n(NC(N)=O)c(C)nc2s1,0,0.3029843,9711 -268309,CCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1,0,0.16665097,18780 -268321,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3C)CC2)c1,0,0.2838924,10774 -268336,COC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.24264476,13379 -268341,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C,0,0.10030915,22891 -268396,CC#CCN(CC#CC)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.23309809,14023 -268398,O=C(O)CCCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.15661448,19494 -268402,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccnc1,0,0.26055562,12176 -268410,O=C(O)c1csc(Br)c1Br,0,0.093706936,23147 -268424,NS(=O)(=O)c1ccc(NC(=O)CSc2ccccn2)cc1,0,0.21942578,14974 -268452,COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c(-n2cnnn2)cc1OC,0,0.58237684,1907 -268454,CC(=O)Nc1cccc(-c2csc(NCc3ccco3)n2)c1,0,0.31197524,9242 -268484,Cc1cc(C)cc(NC(=O)C2CCN(c3nccs3)CC2)c1,0,0.22098674,14861 -268501,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)o1,0,0.35662872,7281 -268551,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c1C,0,0.17782469,17998 -268553,CNC(=O)CC(C(=O)O)c1ccc(OCC(C)C)cc1,0,0.1722991,18371 -268596,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1Cl,0,0.13622178,20885 -268648,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.35900578,7204 -268652,CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,0,0.5392448,2507 -268654,CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1,0,0.17190057,18395 -268657,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2,0,0.47059986,3859 -268666,CCN(CC)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.28738043,10577 -268685,CCc1ccccc1NC(=O)CC1S/C(=N\c2nccs2)N(CC)C1=O,0,0.29312634,10280 -268690,COC(=O)n1c(=O)oc2ccccc21,0,0.2126848,15417 -268734,COC(=O)c1cc(=O)nc2sccn12,0,0.25236887,12734 -268749,COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1,0,0.19883417,16444 -268761,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1cccc(F)c1,0,0.10130963,22843 -268777,O=C(NCCCNC(=O)C(F)(F)C(F)F)C(F)(F)C(F)F,0,0.26507792,11879 -268796,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.17845783,17961 -268801,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1,0,0.51016307,2997 -268823,COc1ccc(OC)c(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.34582394,7684 -268838,CN(C)c1ncc(C(=O)O)cn1,0,0.18376102,17551 -268844,COc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1,0,0.26316828,12006 -268865,Cc1ccc(OCCn2c(CCCO)nc3ccccc32)cc1,0,0.4075823,5540 -268879,Cc1ccccc1N(CC(=O)NCc1ccncc1)S(C)(=O)=O,0,0.22960533,14279 -268903,Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.3788054,6500 -268905,COc1ccc(S(=O)(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.47787473,3703 -268921,COc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.2774905,11146 -268935,Cc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1,0,0.10885567,22481 -268942,O=C(Nc1ccc(F)c(F)c1)c1cccnc1,0,0.24499886,13206 -268956,CCc1n[nH]c2c1/C(=N\O)CC(c1ccccc1)C2,0,0.47282672,3817 -268959,CN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1,0,0.16910002,18602 -268982,COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1,0,0.26680076,11773 -268985,COc1cc2cc(C(=O)O)n(C)c2c(OC)c1OC,0,0.17053522,18487 -268992,Cc1cc(-c2ccccc2)c(C#N)c(SCC(N)=O)n1,0,0.27663395,11208 -269003,Cc1ccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.27524334,11282 -269022,COc1ccc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)cc1OC,0,0.5417106,2458 -269024,CCCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.23944175,13599 -269035,CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1,0,0.2292012,14298 -269054,c1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1,0,0.17048725,18490 -269113,CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2,0,0.206813,15850 -269128,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)C2CCCC2)cc1,0,0.18531303,17449 -269138,O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1cccc(O)c1,0,0.24340786,13322 -269143,CCOC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.09156191,23208 -269165,Cn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1,0,0.32595336,8551 -269167,CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1,0,0.13809863,20761 -269169,CC(C)OC12Oc3ccccc3C=C1N1CCC2CC1,0,0.10081143,22866 -269175,CC(=O)Nc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.31252056,9216 -269176,COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,0,0.2686436,11652 -269189,COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.30419365,9649 -269192,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.2784833,11083 -269201,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.10733142,22558 -269202,COC(=O)c1ccccc1NC(=O)COC(=O)c1ccco1,0,0.106967546,22580 -269204,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C#N)cc1,0,0.15972361,19294 -269208,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.114281155,22223 -269232,NC(=O)CSc1nnc(-c2ccoc2)o1,0,0.096063085,23060 -269238,O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.15749931,19434 -269278,CCn1c(C)nc2c(=O)oc3ccccc3c21,0,0.5413248,2464 -269322,Cc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.4275676,4920 -269326,Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)o2)c(C)c1,0,0.28036463,10976 -269362,Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2,0,0.5584808,2212 -269367,CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21,0,0.3391489,7957 -269394,CCc1nnc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)s1,0,0.29766086,10025 -269398,CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C,0,0.19004712,17103 -269399,Nc1ccc(C(=O)OCc2nc3ccccc3[nH]2)cc1,0,0.40570277,5588 -269404,Cc1cccnc1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.120318115,21903 -269432,CC1CCCC(C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.24869749,12972 -269457,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)C1,0,0.23384616,13979 -269472,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.113670915,22255 -269483,Cc1ccc2c(c1)N(CC(=O)c1cccc(Cl)c1)C(=O)C(C)O2,0,0.29008028,10424 -269486,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.12877338,21370 -269488,O=C(CN1C(=O)COc2ccccc21)N(Cc1ccccc1)Cc1ccccn1,0,0.15613762,19530 -269520,CCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1,0,0.26308984,12010 -269557,Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12,0,0.740403,500 -269576,COC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.17724922,18043 -269585,CCOc1ccc(NC(=O)CSC(N)=O)cc1,0,0.22548048,14541 -269587,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc1C,0,0.32226178,8724 -269622,CCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O,0,0.078297205,23629 -269626,CCC(=O)Nc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.15653265,19501 -269627,CCOc1ccc(NC(=O)COC(=O)c2cccnc2)cc1,0,0.12911032,21346 -269646,O=c1[nH]c2ccccc2n1CCCOc1ccccc1,0,0.35201168,7455 -269675,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.13377903,21026 -269680,O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.23773761,13730 -269687,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16545507,18857 -269691,Cc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1,0,0.26730707,11733 -269718,CCOC(=O)c1csc(NC(=O)CSc2nnc(C3CC3)n2C)n1,0,0.10756065,22547 -269731,N#CCCn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21,0,0.58881706,1827 -269746,O=C(CN1CCOCC1)Nc1cccc(Cl)c1Cl,0,0.16750698,18720 -269747,CC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.2588387,12295 -269748,CCCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.31859827,8904 -269752,Cc1ccc2oc(=O)n(CCCOc3ccccc3)c2c1,0,0.3514132,7481 -269833,O=C(O)CCSc1nc2ccc(Br)cc2[nH]1,0,0.16384606,18976 -269835,COCCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1,0,0.15319669,19755 -269889,CC(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.41812494,5204 -269902,CCOc1ccc2nc(SCC#N)c(C#N)cc2c1,0,0.64176774,1244 -269905,COCNc1nc(OCC#N)nc(N(C)C)n1,0,0.3210214,8786 -269927,CCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(CC)C(=O)C21,0,0.17630513,18114 -269930,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1,0,0.11219346,22329 -269934,Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1,0,0.6333289,1327 -269950,CSc1nnc(-c2ccc(O)cc2)n1C,0,0.2977538,10021 -269954,Cc1cccc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)n1,0,0.319485,8859 -269982,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.09077021,23238 -270011,CC(C)(C)NC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.18532991,17448 -270012,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C,0,0.23224077,14089 -270019,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C)n2C)n1,0,0.07725989,23667 -270023,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.10135368,22840 -270026,CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.21110998,15547 -270037,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(F)c1,0,0.2093172,15679 -270040,Cc1cnc(C(=O)Nc2nnc(C(C)C)s2)cn1,0,0.210139,15611 -270047,O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.20449477,16026 -270057,O=C(NCC1CCCO1)c1ccc(N2CCCCC2)nc1,0,0.23338634,13998 -270087,CC(=O)Nc1cc(-c2ccccc2)ccc1O,0,0.3762713,6571 -270098,COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)c1,0,0.28724837,10589 -270102,Cc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1,0,0.18151581,17726 -270106,CCCCOc1ccc(NC(=O)CSCC(=O)OCC)cc1,0,0.11286953,22296 -270135,Cc1cc(C)cc(OCC(=O)NCCN2CCOCC2)c1,0,0.14412004,20377 -270147,CC(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1748962,18199 -270170,CCn1nnc(NC(=O)c2c(OC)cccc2OC)n1,0,0.24302135,13348 -270173,COc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1,0,0.30460018,9631 -270179,CC(C)CCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.3065929,9526 -270223,O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1C(=O)O,0,0.08048968,23567 -270250,O=C(NCC1CCCO1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.17391978,18259 -270252,O=c1[nH]c2cc(Cl)cc(Cl)c2[nH]c1=O,0,0.5393996,2501 -270257,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.31199032,9241 -270266,CCc1cccc(C)c1NC(=O)C1=C(C(=O)O)CCCC1,0,0.23639937,13816 -270277,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2C(C)(C)C)CC1,0,0.18101606,17772 -270287,CCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.1885315,17207 -270312,O=C(O)c1cc(O)ccc1-c1ccc(O)cc1,0,0.37182394,6721 -270317,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.1856199,17421 -270322,COCCn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2,0,0.2590646,12278 -270323,CN(C(=O)c1ccccn1)c1nnc(-c2cccnc2)s1,0,0.31380695,9141 -270383,CCOc1ccccc1OCC(=O)Nc1nnc(COC)s1,0,0.17687888,18078 -270395,Cc1cccc(-c2cc3nc4c(c(N5CCCC(O)C5)n3n2)CCC4)c1,0,0.52857125,2695 -270423,Cc1cccc(C)c1OCC(=O)Nc1ncn[nH]1,0,0.16159394,19170 -270465,COC(=O)c1ccc2[nH]c(C)cc(=O)c2c1,0,0.41289714,5384 -270479,Cc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)c(C)c1,0,0.16735496,18735 -270493,CCCCCC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.31463963,9090 -270508,COC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1,0,0.36917296,6824 -270513,Cc1nnc(SCC(=O)NC(C)(C)C)n1CCc1ccccc1,0,0.14580856,20267 -270570,Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)no1,0,0.20336233,16100 -270572,CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(C)C,0,0.7344865,535 -270574,CCCCc1c(O)c2ccccc2[nH]c1=O,0,0.36030295,7149 -270581,CCCCC(=O)N(CCOC)c1nnc(-c2ccc(OC)cc2)s1,0,0.23468088,13918 -270584,NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1,0,0.05653904,24008 -270586,O=C(CSc1nnc(-c2cccs2)o1)N1CCCc2ccccc21,0,0.18124318,17753 -270599,CSc1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.161367,19188 -270600,COc1ccccc1-c1nnc(N(C)C(=O)C2CCCO2)s1,0,0.28731313,10583 -270601,CCSc1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.12022645,21911 -270663,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C,0,0.35455588,7358 -270673,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1,0,0.17882317,17931 -270677,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1C,0,0.2588993,12292 -270715,CN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.22491284,14577 -270726,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1,0,0.29829845,9978 -270738,COc1ccccc1N=c1oc2c(OC)cccc2cc1C(=O)NCc1ccco1,0,0.5136266,2927 -270764,CS(=O)(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1,0,0.15516412,19597 -270773,C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.26603043,11819 -270774,CCn1nnnc1SCC(=O)Nc1cccc(C)n1,0,0.15253827,19813 -270777,CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1,0,0.56391287,2147 -270787,O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc21,0,0.24918549,12934 -270853,C=CCSc1nsc(N)n1,0,0.22527705,14557 -270865,CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1,0,0.3577191,7248 -270913,Nc1nc(NC(=O)CCCC(=O)O)nn1-c1ccccc1,0,0.19752195,16536 -270929,CCCOC(=O)Cc1n[nH]c(=O)[nH]c1=O,0,0.12731826,21468 -270934,CC(OC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.08203812,23513 -270938,COC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1,1,0.41592515,5271 -270956,Cc1ccc(Cn2c(Sc3ncccn3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.3125382,9213 -270961,CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(Br)cc1,0,0.24227363,13401 -270963,CCc1cc2c(NCC3CCCO3)ncnc2s1,0,0.39723155,5846 -270978,O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccs1,0,0.19523911,16702 -270979,C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1,0,0.16640994,18794 -270982,CCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.1491515,20022 -271007,COc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.14066425,20599 -271013,CCCC(C)(C)NC(=O)CCCCC(=O)NC(C)(C)CCC,0,0.25111818,12806 -271015,CCCCCCSc1ncc(C#N)c(N)n1,0,0.3230151,8692 -271026,COc1cccc(-n2nnnc2SCC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.22013877,14926 -271064,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)C,0,0.20200387,16200 -271071,CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.19711833,16571 -271075,Cc1cccc(NC2=NCC(=O)N2Cc2ccccc2)c1,0,0.2920578,10327 -271122,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)c1OC,0,0.14760874,20131 -271152,COc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.17215417,18381 -271169,COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.3454264,7695 -271174,COC(=O)CSc1nnc(-c2ccco2)o1,0,0.1329226,21080 -271197,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1,0,0.29662612,10078 -271199,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.22171499,14809 -271208,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2,0,0.13228917,21120 -271230,O=C(NCc1cccnc1)c1cccc(Cl)c1,0,0.15999565,19272 -271254,Cc1ccc2c(c1)N(CC(=O)OC(CC(C)C)C(=O)NC1CCCC1)C(=O)CO2,0,0.07130238,23805 -271273,CCOc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.16292809,19047 -271297,CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.19656424,16614 -271306,COC(=O)CNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl,0,0.25094917,12817 -271318,COc1ccc(-c2ocnc2C(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.46195737,4056 -271329,Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(F)cc3)cc2n1,0,0.5339348,2607 -271330,CCn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.09390758,23140 -271333,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.08844064,23326 -271337,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.12268061,21764 -271358,CCOC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1,0,0.30579436,9567 -271362,CC1CC2(O)c3nonc3CCC2N1O,0,0.13359216,21034 -271371,c1csc(-c2nn[nH]n2)c1,0,0.18090177,17785 -271374,CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.09887597,22949 -271380,Cc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.24484986,13221 -271388,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1,0,0.3470667,7637 -271391,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccc(Br)cn1,0,0.49162027,3372 -271432,O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O,0,0.18297532,17610 -271434,COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.38066164,6434 -271462,CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.25431922,12585 -271474,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.119179994,21961 -271494,COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1,0,0.20261398,16158 -271502,COc1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1,0,0.23261486,14066 -271531,CCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1,0,0.20776221,15782 -271535,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccccc2)cc1,0,0.17965835,17864 -271548,Cc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.11601157,22124 -271549,CCCCOc1ccc(-c2nnn(C(C)C(=O)OCC)n2)cc1,0,0.14421253,20369 -271554,COc1ccc2c(Cl)c(C(N)=O)sc2c1,0,0.46944964,3891 -271594,Cn1c(=O)n(C)c2cc(C(=O)O)ccc21,0,0.101654224,22826 -271617,COc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.21857515,15028 -271621,CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C,0,0.16037787,19245 -271635,CC(=O)Nc1c(C(=O)O)oc2ccccc12,0,0.13019398,21278 -271640,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.2980193,10002 -271642,CC1CCCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1,0,0.090309,23263 -271658,CCn1c(COc2ccccc2C)nnc1SCC(=O)NC1CCCC1,0,0.11240157,22320 -271668,COCCn1nnnc1C(c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCCCCC1,0,0.3796464,6469 -271680,CCCC(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.12175458,21811 -271682,CC(C)(C)c1ccc(OCCn2ccccc2=O)cc1,0,0.34037837,7902 -271705,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1,0,0.18156789,17721 -271713,Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,0,0.2136318,15351 -271719,CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.14371344,20400 -271734,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCOCC1,0,0.37171987,6729 -271752,COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1OC,0,0.29990226,9894 -271753,CCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.108667366,22496 -271763,Cc1ccc(S(=O)(=O)N(C)c2nonc2C)cc1,0,0.32934982,8396 -271794,CCCCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.1393908,20679 -271804,CCOc1ccccc1NC1=NCC(=O)N1Cc1ccc(F)cc1,0,0.36475667,6993 -271805,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ncccn2)CC1,0,0.16672315,18774 -271809,COC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,0,0.10360909,22737 -271822,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1,0,0.1631014,19033 -271838,Cc1nnc(N(CCC#N)CCC#N)s1,0,0.13038498,21261 -271849,COc1cc(C(=O)NC2CC3CCCC(C2)N3C2CC2)cc(OC)c1OC,0,0.37309647,6673 -271868,CCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.23990779,13564 -271870,COc1ccc(OC)c(NS(=O)(=O)c2cccs2)c1,0,0.31342983,9159 -271892,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1,0,0.16083673,19215 -271907,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2ccccc21,0,0.25152412,12784 -271909,CCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C,0,0.23848563,13667 -271929,CC(C)NC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.18413803,17527 -271930,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.13814586,20757 -271954,CCOCCNC(=O)c1ccccc1C(=O)NCCOCC,0,0.2858946,10661 -271991,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1,0,0.2526852,12711 -272036,COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC,0,0.48286605,3569 -272039,CCOC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.29578462,10129 -272042,Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.1484974,20068 -272050,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccccc1Cl,0,0.5378794,2536 -272056,C#Cc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCOCC2)cc1,0,0.37001222,6788 -272084,COc1cccc2c1NC(C(=O)O)C1CC=CC21,0,0.22542866,14544 -272092,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.20582478,15933 -272097,Cc1csc(NC(=O)CSc2nnc(-c3cccs3)n2C)n1,0,0.16463932,18908 -272106,Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1,0,0.2847748,10721 -272120,COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O,0,0.3093174,9386 -272122,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(C(=O)O)cc2)c1C,0,0.19131301,17011 -272149,COC(=O)CSc1cc(C)nc(NC(C)=O)n1,0,0.18088882,17786 -272157,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(F)cc1,0,0.124315485,21658 -272170,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1,0,0.4685366,3913 -272173,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.22815943,14368 -272179,Cc1ccc2oc(=O)n(Cc3ccccc3OC(C)C)c2c1,0,0.37431028,6634 -272219,COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.123208016,21734 -272227,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccn1,0,0.15118547,19887 -272237,Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1,0,0.24499942,13205 -272252,O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.23195057,14108 -272269,CCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C,0,0.29292685,10288 -272297,COc1cccc(-c2ccc(=O)n(CC(=O)NCCN3CCOCC3)n2)c1,0,0.12447325,21645 -272300,CCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.18194216,17696 -272301,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2cc(C)on2)CC1,0,0.14306736,20444 -272319,N#CCSc1nnc(CNc2cccc(Cl)c2)o1,0,0.21627448,15171 -272322,COc1ccc(Nc2ccc(-c3ccccc3F)nn2)c(OC)c1,0,0.51836616,2859 -272331,CCOC(=O)N1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CC4)CC1,0,0.15760335,19425 -272334,Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.50387096,3126 -272347,Cc1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.19882847,16445 -272350,CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(C(C)C)cc1,0,0.2272658,14430 -272360,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.14000057,20646 -272379,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1,0,0.088582106,23323 -272400,CCCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.18659665,17358 -272412,CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1,0,0.62391996,1427 -272413,CCCCCNC(=O)Cc1ccc(OC)cc1,0,0.19486573,16727 -272426,Cc1ccc2cc(CN(Cc3nnnn3Cc3ccco3)CC3CCCO3)c(=O)[nH]c2c1C,0,0.27734503,11155 -272434,CC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.26059464,12175 -272446,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1,0,0.1624773,19088 -272467,CCOC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.38315526,6356 -272469,CCOc1ccc(C(=O)NC2CCN(S(=O)(=O)CC)CC2)cc1,0,0.2391851,13619 -272483,Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3,0,0.25404882,12607 -272543,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1,0,0.38496926,6289 -272573,Cc1ccc(C(=O)Nc2nnn(C)n2)cc1,0,0.21945685,14973 -272593,CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.26976082,11587 -272596,CCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.2584518,12319 -272597,COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1,0,0.45053208,4321 -272624,O=S(=O)(c1ccccc1Cl)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.3137226,9145 -272625,CCn1c2ccccc2c2nnc(SCC(=O)NC(CC(C)C)C(=O)OC)nc21,0,0.2381005,13697 -272629,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cc1,0,0.14963037,19989 -272642,CN(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.10318709,22764 -272645,CCOCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1981586,16491 -272649,CC(C)C(c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1,0,0.14633264,20217 -272681,Cc1cc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C,0,0.40295315,5671 -272701,O=C(O)c1ccc2c(c1)nnn2C1CCCCC1,0,0.06921875,23837 -272708,O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.21379052,15344 -272731,COc1ccc(CNC(=O)c2cnc(C)cn2)c(OC)c1,0,0.18330956,17586 -272733,COc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,0,0.25095594,12815 -272735,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nnc(-c2ccccc2)s1,0,0.157901,19401 -272752,COc1ccc(-c2csc(N3CCOCC3)n2)cc1OC,0,0.3798472,6461 -272769,COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13237086,21116 -272786,COCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.22668459,14463 -272801,COc1cccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc12,0,0.36623016,6922 -272803,COc1ccc(OC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.20088898,16285 -272883,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.14950877,20003 -272896,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.3739024,6650 -272906,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)c2ccccc2)CC1,0,0.1938281,16815 -272932,Cn1cnc(C(=O)NCc2ccccc2)c1C(=O)NCc1ccccc1,0,0.2151099,15259 -272950,CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4OC[C@@H](O)[C@H](O)C4O)c(O)c(C)c1c32,0,0.6834152,869 -272969,O=C(O)CN1C(=O)N/C(=C\c2cccn2-c2ccc(P(=O)(O)O)cc2)C1=O,0,0.348082,7596 -273006,COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCCC4)c2)CS3)c1,1,0.86883074,110 -273011,FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1,0,0.7989971,266 -273021,CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Br)cnc21,0,0.30073953,9853 -273059,CCOC(=O)c1ccc(-n2cccc2/C=C2\NC(=O)NC2=O)cc1,1,0.4945594,3302 -273063,COc1ccc(-c2csc3ncnc(Sc4nnnn4C)c23)cc1,0,0.8025491,258 -273077,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1,0,0.50469244,3106 -273117,COC(=O)N[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@@]12C,0,0.20624502,15895 -273132,C=CS(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C,0,0.33955607,7941 -273149,COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.30593416,9559 -273167,COc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3,0,0.44992602,4338 -273175,Brc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.33487025,8143 -273176,Fc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.26442674,11926 -273177,Cc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.32653496,8526 -273181,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N,0,0.46302423,4034 -273188,C=C[C@@H]1c2cccc(C)c2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)S(=O)(=O)c1ccccc1,0,0.14896284,20033 -273196,CON(C)S(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.13922526,20694 -273239,O=C1c2ccccc2C(=O)N1CCC#Cc1ccc2cc(CCO)oc(=O)c2c1,0,0.48420474,3540 -273277,CCOP(=O)(OCC)c1ccc2c(c1)C(=O)c1ccccc1CC2,0,0.5398871,2485 -273295,CC(=O)NC(c1ccco1)c1cc(F)c2cccnc2c1O,0,0.84195924,161 -273303,C=CCn1c2ccccc2c(=O)c2cc(C#CC[C@@H](C)O)ccc21,0,0.739319,509 -273307,CCc1c(C2(O)CCCCC2)[nH]c2ncccc12,0,0.3812152,6417 -273316,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.24430841,13258 -273317,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(CN5CCOCC5)cc4)ccc3n2C)cc1,0,0.29392987,10246 -273336,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OC)c(F)c3)c2c1,0,0.8380428,173 -273348,N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F,0,0.7331676,549 -273370,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(Br)cc23)c1,0,0.5932012,1770 -273375,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)nc4)cc23)cc1,0,0.6171691,1489 -273387,COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1C=O,0,0.88629764,80 -273401,COc1cccc(-c2sc3ccc(OC)cc3c2-c2cc(F)cc(OC)c2)c1,0,0.7919579,297 -273415,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(C(N)=O)cc2)c1,0,0.8264561,199 -273453,O=C(O)CCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.28142172,10923 -273463,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.6574803,1081 -273474,CCCCC(=O)OCc1c(-c2cccc(OC)c2)ncc2ccccc12,0,0.5131353,2942 -273490,O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)c1,0,0.80296874,255 -273496,CCN(CC)C(=O)OCCc1cc2ccccc2c(=O)o1,0,0.29639515,10090 -273510,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCCO)c1,0,0.74317086,489 -273511,COc1cc2c(C(F)(F)F)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.42341062,5043 -273567,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(N(C)C)nc4)ccc3n2C)c1,0,0.4588801,4107 -273576,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cnc(N)nc4)cc23)cc1,0,0.5309767,2653 -273588,NC(=O)c1nc[nH]c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.25290447,12701 -273604,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.41991514,5160 -273605,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.3559184,7304 -273668,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.17879377,17932 -273669,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.20777602,15781 -273674,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.1154997,22157 -273677,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.13952538,20672 -273687,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.10130608,22845 -273707,CCCCN1CC(=O)N2[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.1476003,20133 -273718,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.2011574,16267 -273726,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.11674405,22081 -273760,O=C(NC(Cc1cccc(F)c1)C(=O)O)C1CCCCC1,0,0.107792646,22534 -273772,CCCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1ccc(C#N)cc1,0,0.2264978,14472 -273773,CCCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1ccc(Cl)cc1,0,0.24809195,13012 -273786,C=CCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.19804746,16497 -273792,Cc1nc(SCC(C)C)[nH]c(=O)c1Cc1ccccc1,0,0.20000418,16348 -273815,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.1304424,21256 -273826,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCc2ccccc21,0,0.1304424,21257 -273836,CCC[C@@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C,0,0.17951675,17880 -273841,Cc1c(N)cccc1[N+](=O)[O-],0,0.35338932,7398 -273842,Cc1c(C(=O)O)cccc1[N+](=O)[O-],0,0.12003756,21921 -273850,CCOc1ccc(N)cc1,0,0.32574114,8561 -273854,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.2076458,15793 -273856,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.26988804,11577 -273864,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.26936603,11606 -273894,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.13261648,21098 -273895,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.21385644,15338 -273898,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.22870085,14335 -273902,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.23838674,13674 -273912,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.29447007,10206 -273915,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.23163179,14137 -273934,CCC(CO)Oc1cc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2c1,0,0.6550506,1111 -273937,COCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.54220384,2452 -273953,CCC(CO)Oc1cc(NC(=O)Cc2ccccc2)c2ncn(C(C)C)c2c1,0,0.48688886,3474 -273960,CC(C)n1cnc2c(NCc3ccccc3)cc(Cc3ccc(F)cc3)cc21,0,0.5758975,1984 -273961,CC[C@H](CO)Oc1cc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2c1,0,0.6887082,830 -274008,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.43028918,4841 -274013,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.24463613,13233 -274016,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.1863744,17377 -274031,Cc1cc(OCC(=O)Nc2ncn[nH]2)ccc1Cl,0,0.16451094,18920 -274032,O=C(Nc1ncn[nH]1)c1cccc(F)c1,0,0.2264537,14474 -274035,COc1ccc(-n2sc3ccc(F)cc3c2=O)cc1,0,0.47859907,3684 -274042,CN(C)CCCNC(=O)Cc1ccc(Br)cc1,0,0.19651315,16617 -274094,COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cn1,0,0.5717132,2048 -274109,CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1,0,0.32517213,8588 -274115,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3O)C2)cc1OC,0,0.73613054,527 -274116,COc1ccc([C@H]2CC(=O)C=C(c3ccc(SC)cc3)C2)cc1OC,0,0.61203676,1543 -274134,O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.72470725,592 -274143,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.50427556,3114 -274153,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.5301902,2668 -274154,COc1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)c1OC,0,0.5179279,2870 -274155,COCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.4653808,3984 -274158,O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.45010555,4331 -274203,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.19463028,16747 -274228,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.16911717,18599 -274239,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.12580964,21560 -274243,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.27252313,11436 -274249,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.12580964,21561 -274250,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1,0,0.24125674,13481 -274277,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C,0,0.2657039,11840 -274282,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.26933932,11607 -274302,C=C(C)[C@H]1CC=C(C)C(=O)C1,0,0.22773603,14392 -274310,CC(=O)c1cccc([N+](=O)[O-])c1,0,0.27893475,11057 -274311,O=[N+]([O-])c1cccc(O)c1,0,0.33777165,8007 -274326,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,0,0.4786934,3683 -274329,COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1,0,0.69660825,777 -274344,CC(C)CC(C)N,0,0.32978582,8374 -274358,O=C(Cc1ccccc1)OCc1ccccc1,0,0.2893782,10472 -274362,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,0,0.29826263,9984 -274369,O=[N+]([O-])c1ccccc1CCl,0,0.6501918,1159 -274388,COc1cccc(OC)c1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.30929625,9388 -274392,CCOC(=O)c1cccc(C2=CC(=O)CC(C)(C)C2)c1,0,0.108683534,22495 -274398,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.43639395,4677 -274404,C/C=C/C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.5036403,3130 -274417,O=C1C=C(c2ccc3c(c2)OCCO3)C[C@@H](c2ccc(F)cc2)C1,0,0.5622199,2168 -274436,O=C1C=C(c2ccccc2C(F)(F)F)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.70813096,701 -274439,COc1ccc([C@H]2CC(=O)C=C(c3cc(Cl)ccc3C)C2)cc1,0,0.7832674,325 -274448,COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3F)C2)cc1,0,0.7129171,666 -274466,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c4ccccc34)C2)cc1,0,0.8603801,124 -274481,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1C(F)(F)F,0,0.4401778,4572 -274488,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.39662457,5869 -274493,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.24619834,13132 -274494,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.44559005,4447 -274501,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1,0,0.3490712,7559 -274523,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1OC,0,0.34919336,7556 -274533,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1,0,0.34126192,7869 -274545,O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.3144998,9101 -274551,CC(C)(C)CNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.33653697,8063 -274563,Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCCCC4)cc2S3(=O)=O)cc1,0,0.34975004,7537 -274578,O=C(NCc1ccccc1Br)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.4080507,5527 -274585,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.29062116,10394 -274658,CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,0,0.38393387,6320 -274699,C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O,0,0.22464761,14605 -274700,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,0,0.47874084,3682 -274708,COc1c2ccc(OCC/C(C)=C/C(=O)C=C(C)C)cc2nc2occc12,0,0.76373965,405 -274723,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,0,0.16048776,19234 -274730,C[C@@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.18393908,17542 -274767,CCCCCCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1,0,0.42276686,5067 -274770,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.19307365,16867 -274784,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.13408813,21012 -274785,Cc1ccccc1NC(=O)c1cccc2nccnc12,0,0.41319692,5369 -274791,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,0,0.30422178,9646 -274795,C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19652337,16616 -274796,COC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.2971552,10052 -274805,N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)o1,0,0.22247936,14754 -274811,CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1,0,0.25026557,12862 -274817,COC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.13576186,20918 -274834,COc1cc(Nc2ccc(-c3ccccc3C)nn2)cc(OC)c1OC,0,0.675206,927 -274839,COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1,0,0.25373283,12625 -274845,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,0,0.1915214,16997 -274853,COC(=O)c1ccc(OC(=O)c2ccco2)cc1,0,0.20490721,15991 -274881,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.14854787,20063 -274891,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC,0,0.2310849,14176 -274894,COC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.31258848,9210 -274895,CCOc1ccccc1-n1c(SCC(=O)NC2CCCC2)nnc1-c1ccoc1C,0,0.26086715,12155 -274898,COC(=O)CSc1nc2cc(C)ccc2cc1C#N,0,0.34602275,7679 -274927,O=C(O)CCCC(=O)Nc1ccccc1-n1ccnc1,0,0.16701841,18759 -274931,CCOCCCNC(=O)CN1C2CCC1CC(O)(c1ccc(OC)cc1)C2,0,0.20510666,15976 -274940,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1CC(=O)O,0,0.108912624,22477 -274955,S=c1[nH]nc(Cc2ccccc2)n1-c1ccccc1,0,0.24324985,13335 -274959,Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,0,0.40138063,5716 -274969,Cc1cc(C)c2cc(CN(CCO)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.250987,12813 -274973,CCOC(=O)CSc1nc(CC)nc2ccccc12,0,0.24071974,13522 -274978,COc1cc(-c2nnc(-c3cccnc3)o2)cc(OC)c1OC,0,0.5817788,1916 -275011,COCc1[nH]nc2c1C(c1c(F)cccc1Cl)C(C#N)=C(N)O2,0,0.43313292,4757 -275019,CCCCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C,0,0.6421112,1237 -275055,CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccccc3OC)cc2c1,0,0.30119616,9826 -275065,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccccc3)CC2)c1,0,0.17000781,18525 -275071,CCOC(=O)Cc1nnc2c(Nc3ccc(C)cc3)nc3nonc3n12,0,0.28579956,10666 -275097,COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccc(OC)cc23)cc1,0,0.72985834,562 -275099,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCCO)cc1,0,0.6097812,1576 -275117,Fc1ccc2cnc(C3=CCCCC3)cc2c1,0,0.45838568,4120 -275136,COc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(N)cc2)cc1,0,0.922633,35 -275138,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)sc3ccc(OC)cc23)cc1,0,0.73765755,519 -275152,COc1cc(OC)cc(-c2cc3cc4c(cc3cn2)OCO4)c1,1,0.7329767,550 -275174,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2-c2ccc(O)cc2)cc1,1,0.7899269,302 -275176,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.8321411,189 -275188,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccco1,0,0.50885457,3018 -275199,COc1cccc2sc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12,0,0.6584187,1073 -275204,COC(=O)c1cc(Cl)cc2c(CCO)c[nH]c12,0,0.36499196,6973 -275211,COc1ccc2sc(-c3ccc(SC)cc3)c(C#CCO)c2c1,0,0.79211694,296 -275221,COc1ccc(-c2cc3ccc(F)cc3cn2)cc1,0,0.6518425,1144 -275223,COC(=O)c1c(-c2ccc(OC)cc2)sc2ccc(N3CCOCC3)cc12,0,0.5761032,1978 -275236,COc1ccc(C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)cc1,0,0.10896206,22474 -275242,O=C(NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Br)cc1,0,0.10368301,22732 -275251,O=C(CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)NC1CC1,0,0.15509865,19601 -275282,O=C(NNc1c(F)c(F)cc(F)c1F)c1ccco1,0,0.31702462,8979 -275288,O=C(COc1ccc2cc(Br)ccc2c1)N1CCOCC1,0,0.11849702,21998 -275298,CN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.15998682,19275 -275306,CC(NC(=O)c1ccco1)C(=O)OCc1cccc(C(F)(F)F)c1,0,0.1179036,22028 -275321,O=C(NN=Cc1ccc(O)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.593447,1768 -275326,Cc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1,0,0.30611202,9550 -275328,CCOCCCNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.18827882,17223 -275372,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1,0,0.1847632,17486 -275374,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCCc1ccccc1,0,0.20286569,16132 -275378,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.25966686,12227 -275379,COc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.20103055,16274 -275388,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cncc(Br)c1,0,0.07822513,23632 -275402,CC1CCCC(NC(=O)COC(=O)COc2ccc(Br)cc2)C1C,0,0.115681656,22144 -275405,O=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.16617045,18806 -275437,Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCCCC1,0,0.2274939,14414 -275438,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.20558113,15948 -275442,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.20449394,16027 -275443,N#Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.34521192,7714 -275444,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCCCC1,0,0.107399166,22555 -275456,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.2512646,12798 -275461,O=C(O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl,0,0.098559074,22964 -275462,O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22747095,14415 -275466,CC(OC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.1257387,21563 -275467,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1cccc(Br)c1,0,0.097949654,22989 -275470,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CC1,0,0.17226787,18374 -275472,COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc(OC)c1OC,0,0.3615321,7109 -275474,CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.122371905,21783 -275496,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCCc1ccc(F)cc1,0,0.13806589,20764 -275500,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.29461297,10195 -275505,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.1789207,17924 -275507,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1,0,0.07934194,23600 -275508,CCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.3723697,6699 -275516,Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.16294453,19044 -275519,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.54515165,2390 -275525,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)Nc1ccc(F)c(F)c1F,0,0.11223597,22327 -275546,CSc1ncccc1C(=O)OCC(=O)c1ccc[nH]1,0,0.13601834,20901 -275555,CC1CCCCC1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.105903104,22628 -275559,COc1cc(C(=O)N[C@H](C(=O)NC2CCCc3ccccc32)C(C)C)cc(OC)c1OC,0,0.38067958,6433 -275576,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.106930405,22583 -275587,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccccc1[N+](=O)[O-],0,0.22026159,14912 -275603,Cn1cccc1C1CCCN1CC(=O)Nc1ccc(C(N)=O)cc1,0,0.17474008,18210 -275614,Cc1cc(C(=O)NNC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)c(C)o1,0,0.25674894,12424 -275616,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccc(F)cc1,0,0.10731938,22559 -275626,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.2535455,12645 -275630,COc1ccc(C(=O)NC(C)c2cccnc2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.24768578,13040 -275632,O=C(COC(=O)c1cccc(Cl)c1)NC(=O)NCc1ccccc1,0,0.16238339,19095 -275637,COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCN3CCOCC3)o2)cc1,0,0.33577457,8090 -275643,Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCCCN2CCOCC2)o1,0,0.45252374,4274 -275650,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cc2ccccc2o1,0,0.43748158,4639 -275657,O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.35013825,7520 -275666,CCOc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.16440357,18933 -275678,COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1OC,0,0.09489047,23110 -275692,CC1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1,0,0.25388587,12619 -275704,Cc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.10535578,22654 -275713,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1cc(C)oc1C,0,0.1972161,16561 -275758,O=C(c1ccco1)N1CCN(Cc2nc3ccccc3[nH]2)CC1,0,0.21935824,14977 -275764,Cc1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)no1,0,0.19886298,16440 -275787,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cnccn1,0,0.17645806,18105 -275822,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1nc2nc(C)ccn2n1,0,0.21637703,15164 -275824,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cccc2ccccc12,0,0.291017,10373 -275825,CCOC(=O)C1CCCN(C(=O)CSc2nnc3nc(C)cc(C)n23)C1,0,0.049214672,24059 -275842,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc2ccccc12,0,0.22054815,14891 -275844,Cc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2N)cc1,0,0.19430993,16777 -275852,COc1cc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F,0,0.5105329,2988 -275881,Cn1ccnc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.08845122,23325 -275902,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccc(F)cc1,0,0.11068804,22402 -275918,Cc1cc(C(=O)CCC(=O)NCC(=O)Nc2c(C)cccc2C)c(C)s1,0,0.23084827,14191 -275937,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.1131458,22283 -275945,Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N(C)C,0,0.11609572,22117 -275949,COc1cccc(CNC(=O)COC(=O)/C=C/c2ccc(SC)cc2)c1,0,0.24501234,13202 -275951,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.13937323,20682 -275962,N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.16892001,18612 -275966,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccccc1F,0,0.09683985,23039 -275975,O=C(COC(=O)c1cccnc1Cl)NC1CCCCC1,0,0.11971418,21939 -275979,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccccc1F,0,0.2220396,14783 -275984,Cc1noc(C)c1C(=O)NCC(=O)Nc1ccccc1Br,0,0.19097118,17036 -275989,O=C(CSc1nnc(-c2ccccc2F)o1)NC1CC1,0,0.16364546,18991 -275991,Cc1ccc(OC(C)C(=O)Nc2ccc(Cl)cn2)c([N+](=O)[O-])n1,0,0.27107674,11513 -276010,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2OC)cc1,0,0.3626278,7075 -276023,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.19729637,16554 -276052,CCOC(=O)C1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1,0,0.13720462,20820 -276056,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)nc2n1,0,0.18731454,17297 -276064,CCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15022136,19948 -276066,CCN(CC)c1ccc(C=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.7983053,272 -276119,CCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.27721924,11170 -276123,CCN(CC(=O)NNC(=O)c1ccccc1)Cc1ccc(OC)c(F)c1,0,0.11936487,21956 -276127,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1C,0,0.33937052,7950 -276142,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.09356935,23152 -276144,CN(C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)C1CCCCC1,0,0.17988993,17846 -276148,Cc1cc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)no1,0,0.15313905,19760 -276156,CN(C)c1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.23043188,14212 -276170,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.17955765,17873 -276179,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cccs1,0,0.2674873,11723 -276181,COc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(OC)c1,0,0.11243574,22318 -276198,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.10057244,22875 -276233,CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.15694726,19467 -276234,CC(Sc1cccc[n+]1[O-])C(=O)NC1CCCCC1C,0,0.21033928,15598 -276241,CC(C)(CNCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3279701,8457 -276280,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(Br)cc1F,0,0.23495445,13900 -276284,CCc1sc(C(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.4854213,3507 -276286,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCNC(=O)C1,0,0.17519942,18183 -276290,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.23197798,14106 -276312,CCc1sc(C(=O)Nc2ccc3nc(C)sc3c2)cc1C,0,0.5107542,2981 -276314,O=C(Cc1c(F)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.07127929,23806 -276316,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.18525788,17451 -276345,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCSc2ccccc2Cl)cc1,0,0.10705277,22574 -276356,COc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.21712534,15115 -276360,COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.17053749,18486 -276363,O=C(COC(=O)c1ccco1)NC1CCCc2ccccc21,0,0.09139553,23217 -276367,O=C(NC1CCCC(C(F)(F)F)C1)c1ccc([N+](=O)[O-])o1,0,0.89436424,67 -276368,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(O)cc1,0,0.16614167,18808 -276378,COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3O)c3ccccc3n2)cc(OC)c1OC,0,0.482849,3570 -276385,COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.30865774,9418 -276397,O=C(CCCn1c(=O)oc2ccccc21)NNC(=O)COc1ccc(F)cc1,0,0.13923214,20692 -276399,CC(C)(CNS(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.30903238,9402 -276405,O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1c[nH]c2ccccc12,0,0.34199688,7842 -276414,CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.08032323,23573 -276419,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(F)cc1,0,0.28624207,10639 -276425,O=C(COc1ccccc1[N+](=O)[O-])NCC1(N2CCOCC2)CCCCC1,0,0.26534483,11867 -276426,O=S(=O)(c1cccc(Cn2nnc(-c3ccccc3)n2)c1)N1CCOCC1,0,0.108271584,22516 -276429,CCN(C(=O)COc1ccc(C(C)=O)cc1)c1cccc2ccccc12,0,0.39538932,5919 -276435,CC(=O)c1ccc(OC(C)C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.19501816,16713 -276483,CSc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.23176059,14126 -276493,CS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.21579564,15208 -276522,C=CCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2ccccc21,0,0.20219834,16187 -276533,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.04975947,24056 -276540,NC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.15721875,19451 -276551,COc1ccc(OC)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.53671664,2555 -276554,COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.47932324,3668 -276567,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.084542565,23433 -276572,CCN1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.12671867,21512 -276577,Cn1c(SCC(=O)NN2C(=O)NC(C)(c3ccccc3)C2=O)nnc1-c1ccncc1,0,0.14605159,20245 -276584,CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1,0,0.20613815,15903 -276605,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.07063636,23818 -276606,CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.4105324,5457 -276615,O=C(CCS(=O)(=O)c1ccccc1Cl)NC1CCCCCC1,0,0.2831973,10817 -276619,COc1cccc(OCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.2904095,10405 -276658,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(F)c(Cl)c1,0,0.12283285,21754 -276661,Cc1ccc(C(C)C)c(OCC(=O)NNCC(=O)Nc2cccc(F)c2)c1,0,0.1991877,16414 -276695,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.07471491,23726 -276702,COC(=O)c1ccc(CNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.17232428,18369 -276738,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nccn1C,0,0.15577853,19556 -276772,CSc1ccccc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.18105628,17769 -276780,Cc1ccccc1C(=O)NCC(=O)NC1CC1,0,0.1049456,22668 -276810,O=C(COC(=O)c1ccccc1Br)NCc1cccs1,0,0.1715202,18425 -276850,CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccnc1,0,0.15923825,19325 -276857,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc21,0,0.2579102,12360 -276870,NC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1,0,0.19762117,16524 -276894,COc1cc(C=NNC(=O)c2cccnc2)ccc1OC(=O)c1ccccc1F,0,0.49087328,3390 -276895,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)CC(C)O1,0,0.18730956,17298 -276898,CN(C)CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.31316835,9175 -276918,CCc1sc(C(=O)NNC(=O)c2cncc(Br)c2)cc1C,0,0.33769634,8013 -276922,CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.26188776,12092 -276944,Nc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.058748376,23990 -276973,N#Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.43144938,4804 -276975,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cncc(Br)c1,0,0.21718645,15111 -276980,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Cl)c1,0,0.2692521,11610 -277004,CC(NC(=O)COC(=O)c1ccccc1F)C1CC2CCC1C2,0,0.12541981,21588 -277018,O=C(COC(=O)c1cc(Cl)nc(Cl)c1)NCCc1ccc(F)cc1,0,0.1631097,19031 -277023,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2ccccc2)cc1,0,0.15686736,19476 -277053,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)c(F)c1F,0,0.06735761,23867 -277057,O=C(COC(=O)c1ccccc1Br)NC(=O)NCc1ccccc1,0,0.20077126,16296 -277060,CCN(C(=O)CO/N=C(\N)c1ccccc1Cl)c1ccccc1,0,0.3983452,5817 -277065,C[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.098812945,22954 -277079,COc1ccc(C)cc1NC(=O)C(OC(=O)C1=NNC(=O)CC1)c1ccccc1,0,0.21453859,15301 -277098,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.06733022,23868 -277111,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.13304989,21064 -277117,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.05481743,24025 -277142,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.13304989,21065 -277143,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.040180746,24098 -277156,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)C(C)(C)C,0,0.035334803,24108 -277189,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.040180746,24099 -277203,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.05523924,24020 -277207,C=CC[C@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.06890824,23843 -277208,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.029244713,24115 -277212,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.09886684,22950 -277247,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.07994192,23583 -277251,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.07994192,23584 -277254,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.1262649,21540 -277255,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.07568485,23702 -277269,C[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.12794854,21430 -277281,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1,0,0.1379379,20775 -277283,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.29662552,10079 -277288,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.0766769,23679 -277293,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.29662552,10080 -277299,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.057226367,23997 -277308,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.04363388,24082 -277317,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.09256566,23181 -277318,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.12140098,21837 -277323,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.17333804,18294 -277330,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.19633143,16629 -277347,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.0880145,23342 -277353,O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.18099974,17773 -277365,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.22233988,14764 -277402,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.11724162,22060 -277405,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.08910783,23309 -277406,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.18553837,17431 -277465,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.082534134,23496 -277466,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.04683712,24070 -277485,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,1,0.16753177,18719 -277508,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.08689683,23373 -277543,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.1793196,17901 -277547,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21,0,0.2368042,13792 -277555,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.12511185,21605 -277562,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.13202007,21140 -277570,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.14794298,20105 -277577,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.07343737,23757 -277580,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.22233988,14765 -277582,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.057226367,23998 -277634,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1,0,0.11524799,22175 -277638,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.14162758,20541 -277640,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,1,0.11431705,22220 -277650,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.11586214,22132 -277653,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.115473494,22160 -277667,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.07697872,23670 -277671,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.05355085,24035 -277673,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1,0,0.10466497,22680 -277681,Cc1ccc2c(c1)C(=O)C(=O)N2c1ccc(C(F)(F)F)cc1,0,0.67295206,944 -277682,CCCN1C(=O)C(=O)c2cc(C)ccc21,1,0.6154495,1506 -277705,CON(C)C(=O)CCN(C(=O)OC(C)(C)C)c1ccccc1,0,0.24960215,12903 -277727,Cc1ccccc1/C=C1\Oc2ccccc2C1=O,0,0.7499738,453 -277738,COc1ccc(/C=C(/C(=O)N2CCCCC2C(=O)O)c2ccc(OC)c(OC)c2)cc1,0,0.36491826,6979 -277756,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.3303732,8353 -277765,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.03951351,24102 -277771,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.04092029,24094 -277774,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.060883142,23962 -277775,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.071858786,23794 -277779,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.04025465,24097 -277803,COc1cc(/C=C2\Oc3ccc(C#Cc4ccc(O)cc4)cc3C2=O)cc(OC)c1,0,0.88465965,82 -277812,CCCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O,0,0.07779558,23646 -277813,COc1cc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc(OC)c1OC,0,0.83379203,185 -277826,COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#Cc3cncn3C)c2c1,1,0.8449886,156 -277831,COc1ccc(-c2sc3ccc(OC)cc3c2-c2ccc(OC)nc2)cc1,0,0.7843177,322 -277832,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc3cc[nH]c3c2)c1,0,0.69248456,805 -277868,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3cc(OC)c(OC)cc23)cc1,0,0.91422117,45 -277880,COc1ccc(-c2sc3cc4c(cc3c2-c2ccc(OCCN3CCOCC3)cc2)OCO4)cc1,0,0.31578407,9034 -277884,COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)c1,0,0.6198835,1463 -277885,COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1,0,0.72658575,579 -277887,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.16679682,18769 -277914,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14369944,20402 -277918,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.08421975,23442 -277925,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.09535218,23090 -277929,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.06608045,23886 -277952,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.18228348,17664 -277958,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.039649315,24101 -277979,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.12846029,21394 -278006,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1274458,21458 -278010,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.2690498,11623 -278020,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.020031087,24119 -278025,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,1,0.4334009,4750 -278040,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.061629433,23948 -278049,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.071828455,23796 -278056,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.3070854,9491 -278066,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.059370976,23982 -278078,CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C,0,0.27780226,11127 -278088,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.21832223,15042 -278092,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09911753,22940 -278110,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.060619712,23967 -278112,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,0,0.18965739,17135 -278113,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08171704,23526 -278118,COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC(C)C)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17255789,18346 -278135,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.05355085,24036 -278146,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,0,0.073568605,23753 -278158,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.29668754,10074 -278167,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,0,0.27685887,11190 -278175,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.15339684,19736 -278191,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.07051975,23819 -278222,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.18179645,17709 -278242,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.04257573,24087 -278278,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.10697171,22579 -278281,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,1,0.16616155,18807 -278285,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.06114811,23956 -278300,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.031281818,24110 -278302,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.19003567,17104 -278303,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.21112467,15546 -278315,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccccc1,0,0.22076303,14880 -278317,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc5c(c4)OCO5)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.05704908,24000 -278329,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1,0,0.15307018,19767 -278342,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.06652959,23878 -278357,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.29031292,10410 -278396,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.14952268,19999 -278404,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.1378051,20781 -278411,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.084644474,23431 -278419,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1,0,0.4988633,3219 -278424,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.05059895,24054 -278443,C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5OC(CO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O,0,0.30489028,9615 -278468,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2,0,0.09999843,22903 -278469,CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,0,0.34266773,7810 -278505,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1,0,0.18416254,17525 -278506,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08626475,23388 -278517,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.11896912,21969 -278518,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.12393449,21677 -278531,O=C(Nc1cccc(Cl)c1)Nc1nccs1,0,0.31993133,8831 -278550,Cc1cc(=O)oc2n[nH]c(-c3ccccc3)c12,0,0.33093497,8318 -278570,O=C(NCCc1ccccc1)C1CCCN1C(=O)NCc1ccccc1,0,0.165353,18865 -278571,COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC,0,0.240316,13543 -278579,COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.53030884,2667 -278582,CCc1cc2c(NCCC(=O)O)nc(C)nc2s1,0,0.21174829,15498 -278610,N/C(CN1CCCC1=O)=N\O,0,0.19534145,16696 -278623,COc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OC,0,0.09002045,23274 -278635,C1CCC(n2nnnc2CN2CCN(C3CCCC3)CC2)CC1,0,0.10399948,22714 -278641,Oc1ccc2c(c1)oc1cc(O)ccc12,0,0.67270124,945 -278650,CCCCNC(=O)OCC(CC)NC(=O)OC(C)C,0,0.20946841,15662 -278651,COc1cccc(NC(=O)CSc2nnnn2C(C)C)c1,0,0.1421922,20503 -278661,CCn1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)n1,0,0.421604,5108 -278668,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.1407515,20595 -278678,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.19859838,16457 -278715,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)c1C,0,0.18983355,17123 -278724,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc(F)cc1,0,0.1548636,19621 -278733,CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.18494521,17476 -278755,O=C1CC(Cc2ccccc2)C(=O)N1c1ccc(Cl)cn1,0,0.24429227,13259 -278758,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.20429799,16041 -278764,COc1ccc(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c(OC)c1,0,0.5432046,2431 -278772,CN(C)C(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21,0,0.12551548,21579 -278780,CCCn1c(SCC(N)=O)nnc1C(C)C,0,0.09880885,22955 -278842,CCOc1ccccc1C1C(C#N)=C(SCC(=O)OC)NC(=O)C1C(=O)OC,0,0.5141264,2919 -278864,COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.20273876,16144 -278868,Cc1nc(N2CCN(C(=O)CCC(=O)O)CC2)c2c(C)c(C)sc2n1,0,0.14032607,20620 -278886,COCCSc1ccccc1C(=O)Nc1nnc(COC)s1,0,0.16802825,18678 -278913,CS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1,0,0.13368154,21029 -278914,Cc1cc(C)nc(Nc2ccccc2Br)n1,0,0.48606044,3494 -278919,CCC(=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.071965225,23790 -278922,CCC(=O)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1,0,0.34188357,7845 -278931,CCCCOc1ccc(CSc2nncn2N)cc1,0,0.17196847,18391 -278950,CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.2570022,12415 -278960,CCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.41591012,5272 -278961,CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1,0,0.4487652,4362 -278981,COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1,0,0.06857507,23853 -278983,COc1ccc(OCC(=O)Nc2cccc(OC)c2)cc1,0,0.22705503,14441 -278984,CC1Oc2ccccc2N(CC(=O)NCc2cccs2)C1=O,0,0.14137498,20559 -279007,CCn1c(SCC(=O)NC)nnc1C(C)C,0,0.22364132,14672 -279017,COc1cccc(OC)c1C(=O)N1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1,0,0.4255575,4974 -279020,CN(C)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2,0,0.5497518,2326 -279024,C=CCN=C1SCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.22515988,14563 -279034,O=C(CNC(=O)c1ccco1)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.12796089,21429 -279036,NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)COc1cccc(Br)c1,0,0.08336696,23465 -279037,O=C(CCNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.15322582,19750 -279044,CC(NC(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.16663814,18781 -279047,COc1ccc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1Cl,0,0.43530032,4706 -279048,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(F)c1,0,0.20321599,16108 -279050,CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C,0,0.34874934,7568 -279071,COc1ccc(OC)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.088801906,23318 -279073,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.24017975,13549 -279080,COc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.17060749,18481 -279083,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.24696901,13082 -279089,COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC,0,0.19935998,16405 -279123,COc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1,0,0.120264135,21908 -279131,O=C(NC(=S)N1CCCC(O)C1)c1ccco1,0,0.23295224,14035 -279134,O=C(COC(=O)COc1ccc(Br)cc1)NCC1CCCO1,0,0.13151503,21180 -279146,Cc1cc(=O)oc2cc(OCC(=O)Nc3cccnc3)ccc12,0,0.33826402,7987 -279159,COCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O,0,0.07425605,23740 -279174,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.19475015,16741 -279178,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.06435952,23915 -279184,COc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1,0,0.16286075,19053 -279216,CC(C)c1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.13887382,20715 -279226,COc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.12099974,21861 -279230,CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1,0,0.123980984,21674 -279236,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cncc(Br)c3)ccc2OC)cc1,0,0.5200873,2835 -279237,N#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.25044456,12847 -279240,Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.07863329,23619 -279241,CCOc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.24126633,13479 -279253,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NC1CC1,0,0.07510602,23716 -279257,COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1OC,0,0.3888678,6144 -279258,Nc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,0,0.0642588,23918 -279265,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NC1=NCCS1,0,0.08010227,23578 -279272,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1,0,0.17584804,18141 -279274,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Cl,0,0.14179741,20530 -279276,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1N,0,0.23615247,13831 -279286,Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCCC(C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.10292125,22775 -279288,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1,0,0.12140502,21836 -279302,CC1CC(C)CN(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.03096024,24111 -279310,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.19693859,16585 -279313,Cc1ccc(C(=O)OCC(=O)NC2CC2)s1,0,0.14825892,20078 -279324,O=C(COC(=O)c1cccc(Br)c1)NCc1ccco1,0,0.18432921,17516 -279335,CC1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CC1,0,0.14886057,20040 -279338,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.14271724,20463 -279344,O=C(COC(=O)c1cccnc1Cl)NC12CC3CC(CC(C3)C1)C2,0,0.14534904,20295 -279357,CN(C(=O)COC(=O)/C=C/c1cccs1)C1CCCCC1,0,0.23712808,13768 -279358,COc1cc(CC(=O)OCC(=O)c2ccc(F)cc2)cc(OC)c1OC,0,0.3131355,9180 -279359,COc1ccccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.08039214,23570 -279363,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccccc1F,0,0.116458416,22097 -279372,O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.10462813,22683 -279377,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.05431771,24031 -279389,CCOc1ncccc1C(=O)OCC(=O)NCc1ccccc1,0,0.16558202,18844 -279398,COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1,0,0.21168227,15505 -279415,O=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1F,0,0.12989962,21305 -279417,O=C(Cc1ccccc1)OCC(=O)c1ccc(F)cc1,0,0.1535129,19729 -279457,Cc1cccc(C(C)C)c1NC(=O)CSc1cccc[n+]1[O-],0,0.2625909,12041 -279468,COc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(OC)c1,0,0.11527211,22174 -279472,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc([N+](=O)[O-])cc1,0,0.11416207,22228 -279476,CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(C)n2)n1,0,0.16898844,18607 -279479,COc1ccccc1NCCC(=O)OCC(=O)Nc1ccccc1Cl,0,0.107601516,22545 -279482,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15484741,19623 -279494,CC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.16277538,19062 -279512,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.28892356,10499 -279515,N#Cc1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.09786959,22992 -279516,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.14648917,20208 -279540,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.21913347,14996 -279545,O=C(NC(=S)Nc1ccccc1Br)C1CCCCC1,0,0.39270648,6011 -279567,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCCCC1,0,0.044661343,24078 -279577,COc1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2c2ccccc2)c1,0,0.26340088,11995 -279578,CCN(CC(=O)NCc1cccs1)C(=O)CCOc1ccccc1,0,0.15326798,19746 -279580,Cc1c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2786717,11070 -279596,Cc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccc(F)cc3)o2)no1,0,0.06431671,23916 -279598,COC(=O)c1cc(COC(=O)CNC(=O)c2ccc(Br)cc2)oc1C,0,0.14892954,20036 -279602,CCc1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.5681351,2106 -279634,CCN(CC)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.47948444,3662 -279643,CC1CN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC(C)O1,0,0.17773946,18006 -279658,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2oc1=O,0,0.3668458,6897 -279659,Cc1ccccc1OCCCC(=O)Nc1nccs1,0,0.24873403,12967 -279680,CC(=O)Nc1ccc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.45842925,4117 -279690,Cc1cc(C)c(NC(=O)COC(=O)c2ccncc2)c(C)c1,0,0.2109823,15555 -279701,CCOc1ccc(NC(=O)COC(=O)C2CC2C)cc1,0,0.16532168,18870 -279710,COc1cccc(C(=O)OCC(=O)NCC2CCCO2)c1,0,0.14585868,20262 -279717,CC(NC(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.14749946,20140 -279748,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1c(F)cccc1F,0,0.2127074,15410 -279761,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.15239932,19825 -279763,CC(Oc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.13672966,20849 -279767,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.35471058,7354 -279770,O=C(COC(=O)CC1CCCC1)Nc1ccc(Br)cc1F,0,0.24099833,13505 -279780,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.06692621,23875 -279782,Cc1ccsc1C(=O)OCC(=O)N1C(C)CCCC1C,0,0.119390234,21953 -279798,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2)c1C,0,0.29492804,10180 -279815,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.34343487,7788 -279817,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnnn2C)cc1,0,0.18301712,17606 -279831,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCC1CCCO1,0,0.31532052,9057 -279857,COc1ccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.18797994,17250 -279867,COc1ccccc1N(CCOc1ccccc1)S(=O)(=O)c1ccccc1,0,0.49615103,3277 -279874,Cc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.2562537,12454 -279892,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1,0,0.116597734,22091 -279895,COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC,0,0.45626175,4175 -279902,Cc1ccc(NC(=O)CC(C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.19032763,17079 -279911,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccc(=O)[nH]c1,0,0.2729033,11418 -279913,COc1cc(OC)c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.19253826,16907 -279951,CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.2373932,13751 -279952,O=C(CSC(=S)N1CCCC1)N/N=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.16151425,19177 -279960,CC1CCCC(NC(=O)CSc2nnc(-c3cccnc3)n2N)C1C,0,0.09429584,23129 -279969,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.45198908,4290 -279973,Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.15026167,19943 -279995,O=C(CSc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12818569,21413 -280011,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccnc1,0,0.20262037,16157 -280016,O=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1,0,0.06875869,23849 -280070,CCCCc1ccc(NC(=O)Cn2c(=O)c(N3CCCCC3)c(N)n(C)c2=O)cc1,0,0.1545044,19652 -280087,COc1ccc2oc(C(=O)OC(C)C(=O)N3C(C)CCCC3C)c(C)c2c1,0,0.41508704,5299 -280117,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1,0,0.30214074,9775 -280122,COC(=O)c1ccc(OCC(=O)NC2CCCCCCC2)cc1,0,0.14523166,20307 -280154,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)N1CCCCC1,0,0.20987651,15629 -280167,COc1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.41302675,5378 -280169,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1[N+](=O)[O-],0,0.25068715,12828 -280171,Cc1ccc(S(=O)(=O)/N=C(/Nc2nc(C)cs2)c2ccccc2)cc1,0,0.24897385,12947 -280185,CC1CC(C)CN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.059665076,23976 -280189,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.115943685,22127 -280192,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCc1ccccc1,0,0.21386246,15337 -280194,O=C1CN(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.2296392,14276 -280205,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.05443562,24027 -280211,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(Br)cc1F,0,0.25544533,12503 -280216,Cc1cccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C,0,0.18655299,17361 -280220,COc1ccc(C)cc1S(=O)(=O)NNc1nc(C)cc(C)n1,0,0.39527044,5922 -280243,O=C(CSc1ccccc1F)NC(=O)c1ccccc1Br,0,0.19273774,16890 -280252,Cn1nnnc1SCC(=O)Nc1sccc1C(N)=O,0,0.10564193,22641 -280258,COc1ccccc1OCCNC(=O)CCS(=O)(=O)c1ccccc1,0,0.18863894,17196 -280262,O=C(NNC(=O)c1ccc(Cl)nc1)c1ccc(Br)cc1,0,0.39975014,5761 -280264,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cncc(Br)c1,0,0.21035768,15595 -280289,NC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1,0,0.20181698,16221 -280305,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.24510188,13193 -280307,COc1cccc(CNC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.22169633,14812 -280311,CCCCn1c(N)c(N(CC)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.16364044,18992 -280324,CC(Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.19068116,17059 -280329,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(-n2cccn2)cc1,0,0.24310042,13341 -280331,Cc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C,0,0.1560496,19533 -280336,COc1ccc2oc(C(=O)NC(C)c3ccccn3)c(C)c2c1,0,0.44649172,4422 -280338,Cc1nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2s1,0,0.19707032,16574 -280358,Cc1cc(C(=O)CN2C(=O)NC(CC(C)C)C2=O)c(C)n1C1CC1,0,0.12687375,21502 -280365,CC(NC(=O)COC(=O)c1ccccc1O)C1CC2CCC1C2,0,0.19672778,16595 -280366,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccccc2Cl)c1)N1CCOCC1,0,0.26291376,12019 -280383,O=C1Cc2cc(S(=O)(=O)N3CCNCC3)ccc2N1,0,0.26694104,11761 -280385,COc1ccc(C(C)(C)C)cc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.1255693,21576 -280386,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2F)c1C,0,0.33271214,8244 -280392,COc1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C,0,0.24301569,13349 -280399,CC(Sc1nnnn1C)C(=O)NC1CCCC1,0,0.13154656,21175 -280401,Cc1ccnc2nc(C(=O)OCC(=O)c3ccccc3)nn12,0,0.17686263,18079 -280412,CC1CCCCC12NC(=O)N(CC(=O)OCc1ccccc1F)C2=O,0,0.17407466,18253 -280414,COC(=O)c1ccc(CNC(=O)CCC(=O)N2CCOCC2)cc1,0,0.07896696,23611 -280418,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1,0,0.17437965,18232 -280435,COc1ccccc1CN(C)C(=O)COC(=O)c1ccc(Cl)nc1,0,0.13254121,21104 -280442,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NNC(=O)C1COc2ccccc2O1,0,0.22443981,14625 -280453,COc1cc(C)ccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.1325803,21101 -280456,CCCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12764996,21447 -280468,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.23323047,14015 -280505,CC1(NS(=O)(=O)c2ccc(Cl)s2)CCS(=O)(=O)C1,0,0.18374503,17552 -280511,O=C(CSc1nnc2ccccn12)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.18712094,17321 -280515,COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.29757574,10028 -280517,O=C(CSc1n[nH]c(-c2ccc(Br)cc2)n1)N1CCOCC1,0,0.12735751,21464 -280527,COc1ccc(CC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.1794723,17886 -280528,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc[n+]([O-])cc1,0,0.25197643,12762 -280531,CN(C)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.44882655,4361 -280534,Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2n1,0,0.10518854,22663 -280548,CN(C(=O)CSc1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.14334114,20430 -280582,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.103022136,22771 -280584,O=C(COc1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.2246777,14602 -280596,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1,0,0.12913075,21344 -280600,O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23369038,13985 -280628,CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.16924737,18589 -280650,NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2cccs2)c1,0,0.22194748,14793 -280700,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.28124636,10934 -280703,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.21676718,15138 -280713,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1C,0,0.396101,5896 -280725,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.27300686,11414 -280730,O=C(Cc1ccc(Br)cc1)NNC(=O)c1cccs1,0,0.2384788,13669 -280735,Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.24628271,13125 -280756,C[C@H](NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc(F)cc1,0,0.09031145,23262 -280778,Nc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2F)ccc1Cl,0,0.16391218,18973 -280791,CCNC(=S)NNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.3016635,9799 -280794,CC(C)c1ccc(C(=O)COC(=O)C(O)c2ccccc2)cc1,0,0.19700535,16580 -280795,COc1cc(C(=O)COC(=O)C2CC2(Cl)Cl)cc(OC)c1OC,0,0.15432532,19669 -280799,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.16600265,18819 -280802,COc1cc(SC)ccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.25438792,12581 -280826,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.35309637,7410 -280827,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)Oc1ccccc1,0,0.27946326,11017 -280832,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2)n1,0,0.09718105,23028 -280833,NC(=O)c1ccc(NC(=O)CSC(=O)c2ccccc2)cc1,0,0.13065924,21240 -280850,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.05701037,24001 -280857,CCN(C(=O)COC(=O)c1ccc(O)cc1)c1cccc2ccccc12,0,0.34492955,7727 -280878,Cc1cc(C)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(Cl)c1,0,0.16274376,19065 -280895,COC(=O)C1CCN(CC(=O)NC(=O)Nc2ccccc2F)CC1,0,0.13447465,20990 -280898,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccco1,0,0.13728206,20814 -280899,NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1,0,0.18167807,17714 -280901,O=C(O)c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)s1,0,0.27844474,11085 -280911,CSc1ncccc1C(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.23222685,14090 -280929,O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18735768,17293 -280931,Cn1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12080684,21871 -280936,COc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.47027504,3867 -280965,O=C(CSc1cccc[n+]1[O-])Nc1ccc(Cl)cc1F,0,0.2496018,12904 -280966,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1,0,0.28514546,10706 -280971,Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1,0,0.1103992,22412 -280985,CC(=O)NCCc1ccc(C(=O)COC(=O)c2cccn2C)cc1,0,0.14883666,20042 -280987,CCC(C)Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.089398265,23296 -280996,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.17571397,18147 -281003,O=C(Cc1ccccc1F)N1CCN(CC(=O)N2CCCC2)CC1,0,0.13172148,21164 -281006,CC(OC(=O)c1cc2ccccc2[nH]1)C(=O)N(C)c1ccccc1,0,0.24326432,13334 -281012,O=C(COc1ccccc1F)Nc1nc(-c2ccccn2)cs1,0,0.31713206,8972 -281020,O=C(COC(=O)COc1ccccc1F)NCc1ccco1,0,0.25191662,12765 -281028,CC(Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1Cl,0,0.19969444,16375 -281030,CN(CC1COc2ccccc2O1)C(=O)CSc1nncs1,0,0.07939157,23598 -281040,O=C(CSc1nnc(NCc2ccco2)s1)N1CCNC1=O,0,0.10156373,22834 -281049,O=C(COc1cccc(C(F)(F)F)c1)Nc1nnc(C2CC2)s1,0,0.15084444,19903 -281055,CN(Cc1ccccc1N1CCCC1)C(=O)c1cc2ccccc2o1,0,0.29078597,10387 -281064,CC1CCC(NC(=O)CSc2nncn2C)CC1,0,0.11868111,21990 -281069,O=C(NC1CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.25816992,12340 -281074,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCOCC1,0,0.11905395,21965 -281086,CC(=O)Nc1ccc(S(=O)(=O)N2CCSc3ccccc32)cc1,1,0.23754564,13737 -281099,Cc1ccc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccccc3C)n2)cc1,0,0.2417242,13438 -281103,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1sccc1C,0,0.27842125,11086 -281117,NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl,0,0.20553334,15951 -281124,O=C(NCc1cccs1)C1CC(=O)N(Cc2ccccc2)C1,0,0.12537633,21590 -281125,CCOc1ncccc1C(=O)NNC(=O)CSc1ccc(Cl)cc1,0,0.20267347,16152 -281127,O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc2c(c1)OCO2,0,0.39617366,5892 -281131,COc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,0,0.12384757,21687 -281185,COc1cc(Cl)c(C)cc1NC(=O)CSC1=NCCS1,0,0.15788175,19402 -281186,CCOc1ccc(Br)cc1S(=O)(=O)NC1=NCCCCC1,0,0.1974853,16544 -281187,O=C(COC(=O)c1ccccc1Br)NCC1CCCCC1,0,0.18428633,17520 -281189,Cc1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1Cl,0,0.3192774,8869 -281200,Cc1nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc(C)c1C,0,0.27177185,11471 -281227,N#Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1,0,0.19061334,17065 -281236,CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14181131,20528 -281237,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.15275288,19794 -281246,O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07343325,23758 -281274,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2F)c([N+](=O)[O-])c1,0,0.13502811,20957 -281275,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1ccc2c(c1)OCO2,0,0.15137082,19881 -281285,CC(=O)c1ccc(OC(C)C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.116116665,22115 -281287,Cc1cnc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)s1,0,0.34540778,7698 -281307,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Br)cc1,0,0.24975105,12892 -281317,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c1,0,0.12705015,21487 -281320,COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.24948712,12910 -281337,CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)s1,0,0.3983834,5814 -281343,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1OC,0,0.1627755,19061 -281359,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1,0,0.24508853,13194 -281365,Nc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O,0,0.22524041,14559 -281368,CSc1ccccc1NC(=O)CN(C)CC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.30094185,9844 -281373,Cc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1NC(=O)c1ccco1,0,0.4390041,4600 -281385,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccccc2Br)o1,0,0.21834655,15041 -281393,O=C1CN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2N1,0,0.317744,8947 -281404,Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3)nc2n1,1,0.15603572,19535 -281406,Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1C,0,0.196325,16631 -281412,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.060398433,23970 -281435,Cc1ccc(C)c(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.20072985,16300 -281457,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.27176052,11474 -281471,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.17983334,17851 -281487,CC(OC(=O)C1=COCCO1)C(=O)NC1(C#N)CCCCC1,0,0.14969851,19981 -281503,Cc1nn(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.18183891,17705 -281517,COc1ccc(C(=O)COC(=O)c2ccccn2)c(OC)c1,0,0.17112744,18456 -281519,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(F)cc2Cl)n(C)c1=O,0,0.07234235,23780 -281534,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1Cl,0,0.40370497,5649 -281544,CC1Sc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O,0,0.26549393,11860 -281557,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccsc1,0,0.14727712,20157 -281565,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)CC1,0,0.40057462,5737 -281569,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.23867054,13654 -281580,CC1CCCCC12NC(=O)N(CC(=O)Nc1nccs1)C2=O,0,0.13251744,21106 -281581,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.4423688,4520 -281585,COc1ccc(CCNC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.14885354,20041 -281591,CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O,0,0.1382424,20751 -281607,N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,0,0.25450695,12570 -281611,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.19793358,16505 -281612,O=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.45276856,4260 -281618,Cc1cccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c1C,0,0.14345099,20424 -281622,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18136624,17742 -281627,O=C(CNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)CCC2,0,0.18692705,17335 -281630,CCN(CC(=O)NCc1cccs1)C(=O)Cc1ccc(Cl)c(Cl)c1,0,0.20798373,15768 -281636,CC(C)(CNS(=O)(=O)c1cccs1)N1CCOCC1,0,0.18631545,17380 -281639,Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12,0,0.7254413,588 -281655,CN(CC(=O)Nc1cccc(Cl)c1)C1=NS(=O)(=O)c2ccccc21,0,0.41744483,5222 -281668,COc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)c1,0,0.25912657,12271 -281682,NC(=O)c1cc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(C(N)=O)c1,0,0.32798997,8456 -281684,COc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.22630753,14482 -281700,CCOc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc(Cl)c1OC,0,0.30492848,9612 -281730,CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.15907283,19332 -281732,CCOC(=O)C1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4cc(OC)ccc4c3)C2=O)CC1,0,0.13358703,21035 -281737,Cc1ccccc1C(=O)NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.09708995,23033 -281745,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.13702272,20827 -281750,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F,0,0.19067468,17060 -281758,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.058926284,23988 -281781,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccc(Br)cc12,0,0.2314215,14152 -281801,COC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.2730202,11413 -281804,O=C(Oc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.24479912,13225 -281817,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1,0,0.1546771,19637 -281828,COc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.16789457,18690 -281854,CC(NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.081064425,23545 -281857,CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.116291985,22105 -281877,Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]1,0,0.13880846,20721 -281900,Cc1nc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc(C)c1C,0,0.3747685,6625 -281907,CCCn1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.31031698,9328 -281917,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1F,0,0.28101158,10943 -281920,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)OCO2,0,0.10004492,22901 -281980,CCCCOc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.13377929,21025 -281997,COc1ccccc1N(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.30292842,9716 -282000,COc1ccc(OC)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.096524894,23048 -282003,COc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1,0,0.256248,12455 -282015,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccsc2)c1,0,0.10264822,22792 -282028,COc1ccc(C=NOCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1,0,0.2791545,11037 -282057,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)c1cccs1,0,0.09384637,23143 -282059,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.15386672,19699 -282070,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1,0,0.27532855,11275 -282083,CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCCCC1,0,0.13140956,21185 -282100,CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)C1CCCCC1,0,0.10028082,22893 -282101,O=C(Cc1ccc(Br)cc1)OCC(=O)N1CCCCCC1,0,0.10288287,22776 -282103,CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc(Cl)cc1,0,0.110379,22413 -282127,Cc1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.11763988,22042 -282128,COc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1,0,0.314425,9106 -282131,COc1cccc(/C=C/C(=O)NNC(=O)c2ccccc2)c1OC,0,0.54184073,2456 -282133,COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.12136139,21842 -282136,COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl,0,0.25036508,12852 -282142,COc1cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccn3)ccc2OC)cc(OC)c1,0,0.26490644,11887 -282148,Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.1561907,19524 -282150,CSc1ccccc1C(=O)OCC(=O)N1CCCCCC1,0,0.12911454,21345 -282182,CSCCC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.11049147,22409 -282184,CCOC(=O)C1=C(COC(=O)COc2ccccc2C=O)NC(=O)NC1C,0,0.22768912,14394 -282185,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccco2)n1,0,0.31245714,9218 -282186,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1302499,21273 -282195,COc1ccc(NC(=O)CC2CC3CCC2C3)cc1S(=O)(=O)N1CCOCC1,0,0.09547639,23085 -282223,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.16812785,18671 -282229,O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1,0,0.30704153,9498 -282234,O=C(NNC(=O)c1cccc(Cl)c1)NNC(=O)c1cccc(Cl)c1,0,0.2636021,11984 -282236,Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(Br)cc2)cc1C,0,0.22453125,14612 -282268,CCCCN(C(=O)C1COc2ccccc2O1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.18114078,17762 -282277,CC1CCCCC12NC(=O)N(CC(=O)NNC(=O)c1ccc(Br)cc1)C2=O,0,0.21607177,15184 -282295,COCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11614682,22110 -282310,CCOc1ccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.17368142,18269 -282318,C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NNC(=O)COc1ccccc1F,0,0.16859986,18640 -282320,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.25769988,12374 -282333,Cc1ccc(SCC(=O)NNC(=O)c2cncc(Br)c2)cc1,0,0.19641426,16623 -282336,Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2-c2ccccc2)cc1,0,0.28920767,10482 -282340,C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1C(=O)C2CCCCC2C1=O,0,0.10963886,22441 -282346,Cc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C,0,0.16171244,19158 -282349,O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1354523,20933 -282386,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.17120785,18450 -282390,COc1ccc(CNC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.13179986,21153 -282392,O=[N+]([O-])c1cccc(S(=O)(=O)/N=C(/Nc2ccccc2)c2ccccc2)c1,0,0.2753866,11270 -282415,CC(=O)c1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c1,0,0.10217612,22811 -282431,O=C1CCC(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)=NN1,0,0.15023269,19947 -282435,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.09993024,22906 -282441,COC(=O)C1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.10870122,22494 -282467,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1,0,0.31547877,9051 -282480,COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)cc1,0,0.33201203,8281 -282485,O=C(NNC(=O)c1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23313706,14020 -282486,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.35265782,7428 -282494,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC1,0,0.09714052,23030 -282502,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.21946612,14971 -282524,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1,0,0.39258474,6018 -282527,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2[nH]1,0,0.21855538,15032 -282535,O=C(COc1ccccc1F)NNC(=O)c1cc(Br)ccc1Cl,0,0.19108835,17024 -282544,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccccc1F,0,0.22683316,14456 -282552,COc1ccc(CNC(=O)COC(=O)c2cc(C)nc3ccccc23)cc1,0,0.37167045,6732 -282554,COc1ccc(NC(=O)COC(=O)Cc2coc3cc(OC)ccc23)c(OC)c1,0,0.19853438,16461 -282562,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.24116822,13490 -282575,Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)no1,0,0.12219979,21795 -282577,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O,0,0.14506824,20318 -282583,Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)no1,0,0.0825482,23495 -282585,CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)cc1,0,0.18873248,17190 -282598,O=C(COc1cc(F)ccc1[N+](=O)[O-])NCC1CCCO1,0,0.19461717,16748 -282601,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.2467379,13095 -282621,CCCC(C(=O)NNC(=O)c1cc(C)oc1C)c1ccccc1,0,0.15315448,19759 -282623,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(-c2ccccc2)cc1,0,0.32542744,8573 -282625,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.088831,23317 -282631,COc1cc(C(C)=O)ccc1OCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.27127174,11500 -282638,COc1ccc(CC(=O)NNC(=O)COc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16253135,19084 -282651,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NC(=O)NCc1ccccc1,0,0.1817018,17712 -282659,O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13531208,20942 -282666,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.12735872,21463 -282668,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.07778264,23647 -282700,CC(C)N(Cc1ccccc1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.21871811,15017 -282702,COc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cccs1,0,0.52414185,2768 -282715,Cn1c2ccsc2c2ncn(Cc3ccc(F)cc3)c(=O)c21,1,0.24420558,13265 -282720,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C1O5,0,0.428185,4898 -282737,O=C(O)C1Nc2c(O)cccc2C2C=CCC12,0,0.32308996,8688 -282762,CC(C)=CCCC(C)CCO,0,0.41901892,5179 -282764,COC(=O)CCCC(=O)OC,0,0.20377928,16077 -282785,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20298333,16123 -282808,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1797071,17860 -282832,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.0828993,23480 -282834,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCCC1CCCC1,0,0.12501606,21614 -282845,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C[C@H]1[C@H](C)CC,0,0.10667242,22596 -282865,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.3537021,7389 -282866,COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2c(SC)nc(N)nc21,0,0.24192679,13423 -282926,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCc2ccccc21,0,0.1304424,21258 -282938,CC[C@@H]1CCCCc2ccccc2[C@H](C(=O)C[C@H](O)CC(C)=O)OC1=O,0,0.13212033,21132 -282940,COc1ccc(-c2coc3cc(OC(C)=O)c(OC)cc3c2=O)cc1,0,0.5796842,1946 -282943,c1ccc2occc2c1,0,0.31750473,8955 -282979,O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br,0,0.43180284,4798 -282980,CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.037853967,24105 -282999,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1)N2,0,0.67667776,913 -283006,Cc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.35041022,7512 -283008,Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)no1,0,0.3059725,9556 -283025,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.31886697,8893 -283033,COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O,0,0.3859553,6259 -283044,O=C(O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.110729255,22398 -283047,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.31704113,8978 -283070,CC(C)CCn1nnnc1C(c1ccccc1F)N1CCC(C(N)=O)CC1,0,0.071656294,23800 -283079,CCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19017464,17090 -283088,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1,0,0.3299469,8368 -283101,CC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.30871823,9416 -283106,O=C(O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.18465114,17495 -283117,CCNc1nc(NC#N)nc(SCC(=O)OCC)n1,0,0.23393887,13973 -283123,CCOc1nc(C)ccc1-c1noc(-c2ccccc2OC)n1,0,0.49386725,3317 -283126,CCOC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.25582355,12481 -283170,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1,0,0.24809617,13011 -283173,O=C(Nc1ccc(F)cc1)C1CCCCC1,0,0.18583368,17408 -283175,CC(C)c1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,0,0.45115286,4303 -283176,CCOc1cc(NS(C)(=O)=O)c(OCC)cc1NC(=O)c1cccs1,0,0.32418388,8641 -283203,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccco1,0,0.15891078,19346 -283214,COCCn1nnnc1CN1CCC(NC(=O)c2ccc(Br)cc2)CC1,0,0.16432631,18944 -283228,CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,0,0.17461152,18221 -283230,Cc1cccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1,0,0.35257617,7431 -283265,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.16554326,18850 -283274,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.13250133,21109 -283275,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.13191439,21146 -283293,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.12797792,21427 -283301,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.15604477,19534 -283327,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.13799612,20767 -283328,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.28319073,10819 -283343,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.14655575,20207 -283347,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.11318265,22280 -283354,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1,0,0.18440948,17512 -283363,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1,0,0.16417027,18959 -283366,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.3627572,7068 -283376,CC(C)=CCC/C(C)=C/CNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.42766872,4916 -283378,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.43915492,4597 -283391,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1,0,0.14151664,20550 -283437,C[C@]1(O)CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.3854031,6278 -283452,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)OCC)c1C,0,0.49828234,3227 -283455,CC(=O)N1CC2(CC(=O)OC(C)C)CN(C(C)=O)CC(CC(=O)OC(C)C)(C1)C2=O,0,0.19782543,16515 -283473,CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C,1,0.4868415,3475 -283495,COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.07930282,23603 -283503,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1,0,0.6780501,908 -283513,CCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1,0,0.63518465,1302 -283518,CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc(C)c1C,0,0.35027078,7517 -283520,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccccc3)n2)cc1OC,0,0.36636633,6915 -283539,CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1,0,0.4492787,4349 -283543,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccc(OC)c1,0,0.07176465,23797 -283547,COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17029895,18506 -283554,CCCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)CC1CCCO1,0,0.37698233,6546 -283562,CCOC(=O)c1ccc2[nH]c(C)c(CN3CCN(C)CC3)c(=O)c2c1,0,0.34758568,7617 -283583,C=C[C@]12CC[C@H](OC(C)=O)CC1=CCC1C2CC[C@@]2(C)C1CCC21OCCO1,0,0.5097323,3000 -283589,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2N,0,0.26864386,11651 -283592,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CCC2=O,0,0.2565659,12432 -283595,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](Br)[C@@H]2O,0,0.24142069,13467 -283600,CC(=O)[C@@]1(O)CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.2839161,10770 -283609,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@H](O)[C@@H]2O,0,0.22855227,14349 -283621,C#C[C@]1(O)CCC2C3CC=C4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.5655538,2135 -283624,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.041295704,24092 -283650,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.321289,8775 -283658,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1,0,0.20665571,15865 -283664,CC(C)(C)c1csc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)n1,0,0.09731487,23017 -283675,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1,0,0.16673933,18773 -283679,COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N,0,0.21472864,15292 -283683,CCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,0,0.19439885,16768 -283725,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)cc1,0,0.25332478,12665 -283750,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10325863,22758 -283764,COc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1,0,0.3549327,7344 -283781,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1nc2ccccc2[nH]1,0,0.1652927,18872 -283784,COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.24199434,13417 -283786,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18283036,17626 -283795,COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC,0,0.35132486,7483 -283809,CCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.26051328,12177 -283822,CCOC(=O)CSc1cc(C)nc(NC(C)=O)n1,0,0.2168208,15134 -283843,CCNC(=O)CC1SC(=Nc2ccccc2C)N(C)C1=O,0,0.20175515,16223 -283875,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccco1,0,0.16170987,19159 -283883,CC(C)n1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.109193385,22460 -283898,Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1,0,0.40319467,5667 -283903,CCC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.13297063,21074 -283904,CC(c1ccccc1)n1cc(C(=O)NCc2ccncc2)nn1,0,0.15011995,19953 -283907,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N,0,0.3593831,7188 -283909,CCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,0,0.08126517,23538 -283914,CCC(=O)Nc1nc(CC(=O)Nc2ccccc2)cs1,0,0.23863412,13659 -283924,CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1,0,0.3947706,5938 -283932,O=C(NCC1CCCO1)c1ccc(Cl)c(F)c1F,0,0.1518702,19851 -283954,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1,0,0.28360596,10796 -283964,COc1ccccc1OCCn1c(=O)sc2ccccc21,0,0.36157832,7106 -283983,CC1Oc2ccccc2N(CC(=O)N2CCCc3ccccc32)C1=O,0,0.15300287,19776 -283993,Oc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.6979994,766 -284006,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1F)c1ccco1,0,0.15615506,19527 -284036,COCCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1ccco1,0,0.2938334,10249 -284073,Cn1nnnc1SCc1ccccc1F,0,0.109408684,22448 -284075,CC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.17905585,17914 -284081,Clc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1,0,0.38593823,6261 -284083,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCN1CCOCC1,0,0.22880399,14328 -284093,CCS(=O)(=O)CCSc1nc(C)cc(C)n1,0,0.21442474,15310 -284097,Cc1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.17588873,18139 -284109,CCCCC(=O)Nc1ccc(NC(=O)C2CC2)cn1,0,0.2047065,16010 -284112,CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC,0,0.48889014,3425 -284116,CCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.43451798,4722 -284126,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,0,0.46732146,3939 -284129,CCCCCC#CCC#CCC#CCC#CCCCC(=O)O,0,0.23917912,13620 -284140,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC,0,0.5132245,2939 -284153,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,0,0.16520903,18880 -284167,Cc1[nH]nc2c1C(=O)CCC2,0,0.16182789,19140 -284196,CC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)=C(O)C1,0,0.22630543,14483 -284202,CC(=O)CCn1c(=O)n(CCC(C)=O)c(=O)n(CCC(C)=O)c1=O,0,0.15842082,19376 -284204,CCOC(=O)c1[nH]c2ccc(C)cc2c1N,0,0.44180518,4536 -284212,CCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.15481731,19628 -284229,CC(C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.27033898,11560 -284234,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(N(C)C)cc1,0,0.47900617,3676 -284245,COCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,0,0.4996011,3208 -284254,CC(C)N(O)C(=O)NC(C)(C)C,0,0.1726666,18337 -284258,[O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2,1,0.52884114,2688 -284267,O=C(O)C(c1ccccc1)C1(O)CCCC1,0,0.29588786,10120 -284311,N#CC12CCCCC1CC1CCCCC1(C#N)N2CCO,0,0.38354233,6335 -284323,CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.099300295,22930 -284326,C/C(=N\O)c1ccccc1C(=O)O,0,0.11968376,21941 -284331,COC(=O)N1CN(C(=O)OC)CN(C(=O)OC)C1,0,0.21370111,15346 -284346,COn1c(C)c(C(C)=O)c2c3nonc3ccc21,0,0.32516718,8589 -284353,CCOC(=O)/C(C#N)=C1/CCCCCN1C,0,0.20505315,15980 -284357,CCCC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.2503682,12851 -284380,CCCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O,0,0.17696586,18075 -284384,CN1C(=O)N(C)C2(c3ccccc3)NC(=O)NC12c1ccccc1,0,0.36662772,6904 -284391,CCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.46685618,3948 -284393,COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC,1,0.87323153,103 -284394,N#CC1(c2ccccc2)CCC(=NO)CC1,0,0.37212434,6710 -284400,CCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.3363238,8070 -284415,CCN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)N(C)C12c1ccccc1,0,0.36619678,6924 -284416,c1ccc(Cc2nn[nH]n2)cc1,0,0.19309929,16865 -284437,CCCCNC1=C(Br)C(=O)CC(C)(C)C1,0,0.11466368,22206 -284469,CC(=O)n1cc(C2C(=O)CCCC2=O)c2ccccc21,0,0.34097105,7880 -284472,Cc1ccc2nnc(Cl)n2n1,0,0.24029489,13545 -284474,CCOc1ccc(Br)c(C2(O)CC(C)N(C)CC2C)c1,0,0.16306715,19036 -284487,CCN(CC)c1nc(C)c2c(c1C#N)CC(C)(C)OC2,0,0.37093547,6756 -284517,C=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O,0,0.3152324,9064 -284530,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.2704068,11555 -284535,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2,0,0.599325,1700 -284562,CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.18399046,17540 -284575,CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N,0,0.6944577,791 -284578,COc1ccc(-c2cn3ccsc3n2)cc1,0,0.31645805,9002 -284589,COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.2923332,10316 -284596,C=CCn1c(SCC#N)nc2c(c1=O)C(C)(C)Cc1ccccc1-2,0,0.5368561,2551 -284605,Cc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1,0,0.41436872,5324 -284616,CSc1nc(N)nc(SCC(=O)CC(=O)OC(C)C)c1C#N,0,0.2944689,10207 -284620,O=c1cc(O)nc2n1CCCS2,0,0.19909099,16423 -284623,C/C(Cl)=C\Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.306675,9524 -284626,CCOC(=O)[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.14668132,20201 -284634,CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F,0,0.25475174,12545 -284660,N#CCCn1ncn(-c2ccccc2)c1=S,0,0.31304154,9184 -284708,O=C(O)COc1cccc2nsnc12,0,0.14736447,20150 -284717,CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2,0,0.4347213,4718 -284720,CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.3213252,8771 -284729,COc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.3420007,7841 -284736,O=C(NCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.31019107,9335 -284746,COc1ccc2c(=O)c(-c3nc(C)cs3)coc2c1,0,0.508639,3023 -284789,CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.3125599,9212 -284808,COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1,0,0.32190856,8736 -284813,CCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21,0,0.73076844,560 -284824,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.26135802,12121 -284833,Cc1cc(CC(=O)O)c(C)cc1CC(=O)O,0,0.1828798,17622 -284853,Oc1ccccc1N=Cc1ccc[nH]1,0,0.4901112,3402 -284866,CCOC(=O)c1cnn2c1[nH]c(=O)c1ccccc12,0,0.15117739,19888 -284906,Cn1c(/N=C/c2cc(Cl)ccc2O)nc2ccccc21,0,0.6615414,1041 -284943,CCCCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.17781727,18000 -284945,O=C(Nc1ccccc1)N1C(=O)C2(OCCO2)c2ccccc21,0,0.22067119,14885 -284949,COC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.101564795,22833 -284979,COc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1,0,0.21730231,15105 -285002,Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1,0,0.64204323,1239 -285005,Cc1ccc(S(=O)(=O)NCCCC(=O)C=[N+]=[N-])cc1,0,0.29089883,10380 -285031,COc1ccc(-c2cc(-c3ccc(OC)cc3)[nH]n2)cc1,0,0.5916579,1793 -285055,Cc1ccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c2c1,0,0.32904688,8411 -285061,COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.5463847,2376 -285078,CC(C)(C)N=C1SCC(C)(/C=N/O)S1,0,0.41432884,5325 -285088,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4,0,0.40767196,5539 -285118,CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O,0,0.2744957,11330 -285124,Cc1cc(C)c(S(=O)(=O)O)c(C)n1,0,0.33872017,7971 -285125,Nc1ccc2oc(=O)c3ccccc3c2c1,0,0.56731206,2119 -285129,CN1C(=S)SC(C)(NO)C1(C)C,0,0.44940987,4346 -285134,CCn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O,0,0.19420704,16787 -285146,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1,0,0.35784018,7244 -285150,CCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.42864415,4884 -285160,O=C1C=C(O)CC(c2ccco2)C1,0,0.29752982,10032 -285182,CCC(=Nc1ccccc1NC(C)=O)c1c(O)n(C)c(=O)n(C)c1=O,0,0.20142901,16239 -285193,Cc1cccc2nc(CSc3nncn3-c3ccccc3)cn12,0,0.35950434,7182 -285198,C=CCSc1nncn1/N=C/c1ccc(OC)cc1,0,0.3244015,8626 -285225,CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.4108866,5444 -285240,COc1ccc(CCN(C)C(=O)N2CCOCC2)cc1OC,0,0.114946626,22194 -285242,CCc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.30294475,9713 -285243,CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.48780563,3448 -285277,Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1,0,0.60524976,1622 -285292,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(Br)c23)CO1,0,0.4999565,3199 -285300,Cc1nc2sc(C)c(C)c2c(=O)o1,0,0.4252856,4979 -285316,C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1786946,17946 -285323,Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1,0,0.15907001,19333 -285350,CCC(=NCc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.120530136,21889 -285357,CC(=O)OCc1c(COC(C)=O)[n+](=O)c2ccccc2n1[O-],0,0.24152498,13457 -285371,CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(-c2ccccc2)c1=O,1,0.24513136,13192 -285390,CN1CCN(CCCCOc2ccc(F)cc2)CC1,0,0.22381663,14660 -285393,CN1CC(=O)Nc2ccc(F)cc2C1=O,0,0.36008295,7161 -285400,CC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.44468972,4463 -285428,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C1c1ccccc1,0,0.20192552,16210 -285446,CC(C)c1nc2sc3c(c2c(=O)o1)CCCC3,0,0.453059,4251 -285450,Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1,0,0.5779166,1961 -285492,CC(=NCCO)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14348668,20420 -285503,CCOc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.43004945,4845 -285510,COc1cc(C(=O)O)nc2ccccc12,0,0.11595367,22126 -285525,O=C(O)CCCNC(=O)OCc1ccccc1,0,0.11446062,22215 -285527,CSc1nnc(C)c(=O)[nH]1,0,0.13123487,21197 -285560,CCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4,0,0.4134108,5361 -285563,CCCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.22142257,14833 -285577,CCOC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.14946352,20006 -285585,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)C1,0,0.12392599,21678 -285597,COc1ccc2[nH]cc(C(=O)CN3CCCCC3)c2c1,0,0.13093023,21215 -285599,COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1,0,0.25402465,12610 -285600,NC(=O)c1ccc2c(c1)OCCO2,0,0.2811671,10937 -285608,CCSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N,0,0.69952226,749 -285613,N#CC1=C(N)NC(SCc2ccc(Cl)cc2)=C(C#N)C12CCCCC2,0,0.41972876,5166 -285615,CCOCc1nc(N)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.34488332,7732 -285632,CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1,1,0.91080296,48 -285665,COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(F)cc3)C21,0,0.73430836,538 -285723,COc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(OC)c3)n(C)n2)c1,0,0.33522555,8120 -285743,CC/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1,0,0.41231152,5407 -285773,CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br,0,0.2877319,10559 -285782,CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,0,0.27257022,11432 -285819,Cc1cc(Oc2ccccc2)nc(-c2ccccc2O)n1,0,0.5601381,2200 -285848,N#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2,0,0.17309894,18307 -285851,O=c1[nH]c(=O)n(CCc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.13033524,21265 -285856,O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.21189837,15490 -285867,COc1ccc(-n2cnnc2)cc1,0,0.31060153,9316 -285869,Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.17369305,18268 -285871,CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,0,0.30321184,9702 -285880,CC(=O)CSc1ncnc2nc[nH]c12,0,0.26892158,11628 -285935,CCCCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.11786791,22030 -285956,COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.21783882,15070 -285967,O=C(c1ccc(F)cc1)c1cn[nH]c1-c1ccccc1O,0,0.38007683,6453 -285972,Clc1ccc(NC2=NCCC2)cc1Cl,0,0.3354947,8107 -285976,COc1ccccc1-n1cnc(N)c1C(C)=O,0,0.2654976,11859 -285988,CC(C(N)=O)N1CC(c2ccccc2)CC1=O,0,0.19045633,17070 -285990,O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,0,0.17198808,18389 -285992,CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.21030945,15601 -286001,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.21013366,15612 -286004,COc1ccc(C(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.29789993,10009 -286010,CCOC(=O)C1C(=O)NC(C)C1c1ccccc1,0,0.2201928,14918 -286058,COc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,0,0.3441784,7762 -286076,COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C,0,0.5444,2409 -286087,O=C(C/C(=N/O)c1ccccc1O)C(F)F,0,0.66729945,986 -286088,COC(=O)c1c(C#N)c(N)nc2c1CCCC2,0,0.4453434,4455 -286091,COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.37181416,6723 -286094,CCN(Cc1ccccc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.04662937,24071 -286161,Cc1ccccc1NC(=O)NCCc1nc2ccccc2[nH]1,0,0.30197483,9785 -286166,Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1,0,0.70537853,712 -286173,CCOc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O,0,0.49965048,3206 -286198,CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12,0,0.5882337,1833 -286202,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccco1,0,0.21109134,15548 -286218,COc1cccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1,1,0.82305706,202 -286224,Cc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1,0,0.35411206,7374 -286233,COc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.45668885,4160 -286239,Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2,0,0.6552513,1108 -286243,CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1,0,0.46444264,4006 -286258,COC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.152753,19793 -286270,CSC(=Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.22345096,14687 -286307,N#Cc1cnn(Cc2ccccc2)c1N,0,0.645711,1198 -286332,CCCCCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.21493393,15273 -286339,CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C,0,0.23199834,14103 -286362,CCOC(=O)c1ccc(NCC(O)COc2ccccc2)cc1,0,0.2413519,13475 -286377,CCOP(=O)(C#CC(C)(C)C)C(C)(O)c1ccccc1,0,0.3053904,9589 -286383,CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21,0,0.3258762,8555 -286433,O=C(c1cccs1)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.24767606,13041 -286444,Cc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.408297,5519 -286464,COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1,0,0.40101117,5725 -286481,COc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1OC,0,0.35057616,7507 -286503,Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1,0,0.1353297,20941 -286521,CSc1nccc(Nc2ccccc2)c1C#N,0,0.42187077,5097 -286528,CCCc1nnc(NC(=O)c2c(O)c3c([nH]c2=O)CCCC3)s1,0,0.28304008,10831 -286548,CCOc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.5026522,3150 -286551,CCCn1c(-c2cccs2)nc2ccccc21,0,0.39484295,5936 -286566,Cc1nnsc1NC(=O)OCC(C)C,0,0.24194917,13422 -286569,CCCc1nc2scc(-c3ccccc3)c2c(=O)n1N,0,0.40975156,5486 -286584,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC,0,0.24728028,13066 -286589,N#Cc1nc(-c2ccccc2)oc1N1CCCCC1,0,0.19429675,16778 -286621,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2C1=O,0,0.290809,10384 -286634,CCCn1c2c(c(O)c(C(=O)Nc3ncccc3C)c1=O)CCCC2,0,0.20789552,15774 -286635,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1OC,0,0.3365604,8060 -286668,CCNc1sc(C(=O)c2cccs2)c(N)c1C#N,0,0.39720753,5849 -286684,CC1(C)CC(=O)C(C=N)=C(O)C1,0,0.13106543,21208 -286686,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccccc1,0,0.187719,17268 -286692,CC(=O)NCCOc1ccc(C(=O)O)cc1,0,0.1166657,22085 -286694,C=CCN=C(NC#N)SCC(=O)NCc1ccccc1,0,0.2917217,10342 -286745,CCCCCSc1nc(O)cc(=O)[nH]1,0,0.1897987,17124 -286757,CC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1,0,0.36087006,7131 -286759,CC(C)COc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1,0,0.31947526,8860 -286779,CCOC(=O)C(OC(=O)c1sc(=S)n(C)c1C)C(C)=O,0,0.2188971,15007 -286793,Cc1nc2ccccc2cc1O,0,0.43583098,4689 -286801,CCOC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC)C1,0,0.2497429,12894 -286825,C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC,0,0.4325297,4770 -286841,CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1,0,0.11152269,22363 -286876,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,0,0.16454574,18916 -286882,Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1,0,0.10575386,22636 -286890,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O,0,0.4303192,4840 -286928,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(C(C)(C)C)c21,0,0.43790025,4625 -286932,CCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1,0,0.3768692,6551 -286934,CCCCn1c(C)cc2cc(O)ccc21,0,0.33027068,8357 -286936,O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1,0,0.106538124,22601 -286942,O=C(COc1ccc(Cl)cc1)Nc1ccccc1CO,0,0.30290636,9719 -286977,COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1,0,0.67576855,923 -286983,O=C(O)c1cccc(Cn2cc(Br)cn2)c1,0,0.12941788,21331 -286984,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12,0,0.18065152,17798 -286999,COC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1,0,0.22117871,14853 -287004,CCCn1c2c(c(O)c(C(=O)NC)c1=O)CCCC2,0,0.24309076,13342 -287025,COC(=O)CCCc1nc2ccccc2s1,0,0.21946344,14972 -287042,COC(=O)CC1SCCNC1=O,0,0.12681629,21509 -287056,CCOC(=O)C(CC(C)C)CP(=O)(O)CNC(=O)OCc1ccccc1,0,0.08449439,23435 -287057,N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1,1,0.6664623,995 -287068,CN(C)CCCNS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.2894794,10464 -287079,CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,0,0.72828656,569 -287082,Cc1nc(SCC(N)=O)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.07822153,23633 -287094,CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1,0,0.23206717,14101 -287097,c1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1,0,0.38845578,6159 -287116,COc1ccc(-n2ncc3c(Nc4cccc(C)c4)ncnc32)cc1,0,0.70052415,743 -287119,N#Cc1nc(-c2cccs2)oc1NCc1ccccc1,0,0.38182798,6401 -287154,OCCNc1c2c(nc3ccccc13)CCCC2,0,0.4102155,5470 -287190,Cc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1,1,0.36306074,7058 -287192,COc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2,0,0.5281946,2701 -287201,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccs1,0,0.14149939,20553 -287205,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.2675071,11720 -287235,OCCCc1nc2ccccc2n1CCc1ccccc1,0,0.3189308,8891 -287261,CCSc1nnc(N(CCC(=O)O)CCC(=O)O)s1,0,0.08001925,23580 -287303,O=S(=O)(O)c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.42088768,5132 -287328,CSc1nnc(N(CCC#N)CCC#N)s1,0,0.16423808,18954 -287348,Cc1nnc2c(NC(C)C)nc3ccccc3n12,0,0.49086827,3391 -287352,CC(Cc1ccccc1)[n+]1cc(/N=C(\N)[O-])on1,0,0.30352524,9689 -287377,Cn1c(=S)[nH]c2cccnc21,0,0.2114568,15518 -287385,O=CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1,0,0.087859124,23348 -287395,CC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1,0,0.090911865,23233 -287425,CC1CCc2cc(F)cc3c(O)c(C(=O)NCC4CCCO4)c(=O)n1c23,0,0.2378171,13721 -287436,CCOC(=O)C(c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1,0,0.26796612,11687 -287450,CCOC(=O)CNC(=O)Nc1ccccc1C(=O)OC,0,0.15591416,19544 -287483,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2,0,0.45634252,4172 -287494,O=C(O)CC1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O,0,0.18604758,17394 -287516,CC(=Nc1ccc(O)cc1)c1sc2ccccc2c1O,0,0.6933297,798 -287536,COc1ccc(NC2CC(=O)N(C)C2=O)cc1,0,0.19514474,16705 -287551,CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.17241107,18362 -287553,CCOc1ccc2nc(SCC(=O)Nc3ncccn3)[nH]c2c1,0,0.23880972,13644 -287556,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1cccnc1,0,0.16701943,18758 -287567,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1,0,0.14760548,20132 -287591,CCC1SC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C(=O)OC)cc3)N2C1=O,0,0.25525498,12510 -287636,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2)cc1,0,0.19231693,16939 -287641,CCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.38664427,6235 -287662,COc1cc2[nH]c3c(=O)n(CCN4CCCCC4)cnc3c2cc1OC,0,0.2617682,12100 -287695,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.41285706,5387 -287724,CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccc(C(=O)OC)cc3)N2C1=O,0,0.25827017,12334 -287726,CC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23275372,14054 -287728,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.31035578,9327 -287732,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccc(Br)c2)no1,0,0.28064784,10967 -287742,c1ccc2c(c1)NC(c1ccncc1)n1c-2nc2ccccc21,0,0.581595,1921 -287777,CC(C)(C)Sc1nc(O)cc(=O)[nH]1,0,0.28096977,10945 -287781,CCNC(=O)COn1c(SCC(=O)NCC)nc2ccccc2c1=O,0,0.074796565,23719 -287796,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1,0,0.37360445,6661 -287812,COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)C,0,0.42702016,4937 -287824,Cc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.3051405,9601 -287843,COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1,0,0.37466362,6629 -287856,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.31900445,8886 -287864,COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1,0,0.4004881,5740 -287876,O=C(NCCN1CCOCC1)c1ccc(=O)oc1,0,0.18103586,17770 -287881,CCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12,1,0.96860325,5 -287891,CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.19456698,16751 -287900,COn1c(=S)[nH]c2ccccc2c1=O,0,0.21146294,15517 -287903,COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1,0,0.23618385,13829 -287904,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccn2)cc1,0,0.36939543,6814 -287919,N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1,0,0.21171008,15502 -287921,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.190826,17049 -287922,COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC,0,0.71773934,633 -287924,COc1cc(C(O)P(=O)(OC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.477035,3719 -287934,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(N)=O)o1,0,0.063763425,23924 -287942,CCOc1ccccc1-n1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.22625552,14488 -287949,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1cccnc1,0,0.94327205,16 -287963,CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,1,0.8186748,213 -287984,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCN1CCCCC1,0,0.31876275,8895 -287985,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1,0,0.6174946,1488 -287987,Cc1ccc(-c2noc(CNCCCN(C)C)n2)cc1,0,0.18853301,17206 -287989,O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccccc1,0,0.5366227,2556 -287990,COc1ccc(-n2c(O)c(C=NC3CC3)c(=O)[nH]c2=O)cc1,0,0.31003395,9345 -288110,Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.23287302,14038 -288139,CCCCn1c(O)c(C(C)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.25146532,12788 -288142,Cc1cccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1C,0,0.11730241,22058 -288143,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccccc2)n(C)c1=O,0,0.13200636,21141 -288171,O=C(c1ccccc1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.2354543,13875 -288178,C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N,0,0.23874108,13649 -288194,CCC(=NCCO)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.25727296,12404 -288203,CC(C)C(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.17178194,18403 -288218,CCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.19844303,16468 -288240,COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC,0,0.65950847,1063 -288245,CCC(=O)c1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.18766677,17273 -288261,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.21220745,15456 -288271,CCC(=NCCC1=CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.326939,8505 -288307,CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1,0,0.1910734,17027 -288309,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.19482273,16732 -288311,COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1,0,0.4154755,5286 -288314,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(O)cc2)cc1,0,0.17436019,18235 -288318,C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1,0,0.19640297,16625 -288323,COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1,0,0.18499534,17470 -288346,CCN(CC)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.06306451,23934 -288355,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c(C)c1,0,0.5024318,3156 -288358,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCOCC1,0,0.2479229,13021 -288364,COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1,0,0.73411596,540 -288375,Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)c(Cl)c1,0,0.4817298,3603 -288379,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.39761457,5838 -288382,CCOc1ccc(Cl)cc1CSc1n[nH]c(CC)n1,0,0.21650364,15156 -288394,Cn1nnc(NC(=O)c2ccco2)n1,0,0.22085471,14876 -288398,COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1,1,0.7613205,415 -288406,Cc1ccc(CSc2nnc(-c3ccccn3)n2C)cc1,0,0.36439374,7003 -288418,C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1,0,0.32654703,8525 -288438,COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC,0,0.4918176,3368 -288448,CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.16969234,18555 -288451,NC(=O)C1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.06640888,23879 -288466,CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC(C)O1,0,0.23374543,13982 -288490,CCC(=NC1CC1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.2432756,13333 -288495,Cc1cccc(OC(C)C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1C,0,0.20301248,16122 -288503,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1,0,0.18006906,17836 -288508,Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.21754165,15093 -288514,Cc1ccccc1CSc1nnc(-c2cccnc2)n1N,0,0.17264333,18338 -288521,OCCN1CN=C(Nc2nc3ccccc3s2)NC1,0,0.29450417,10203 -288528,CCC(=NCc1ccco1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.33600086,8084 -288552,CCOC(=O)C(C)On1c(SC(C)C(=O)OCC)nc2ccccc2c1=O,0,0.123731285,21697 -288566,CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,0,0.4235218,5039 -288580,O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(Cl)cc1,0,0.61783373,1485 -288587,CC(=NCC1CCCO1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1263482,21531 -288604,Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.7512221,447 -288613,c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.26507574,11881 -288614,COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.50548327,3089 -288623,CCOC(=O)C(C)Oc1ccc(=O)n(-c2ccccc2)n1,0,0.25418022,12597 -288634,COc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1,0,0.42174968,5102 -288649,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1,0,0.15470152,19635 -288653,CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1N,0,0.10204147,22813 -288666,COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.47152585,3844 -288695,CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.06846893,23855 -288710,N#C/C(=N\O)c1nc(-c2ccccc2)cs1,0,0.3736374,6658 -288712,CCC(=NCC1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.24670403,13096 -288747,CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.3111085,9289 -288750,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.28579637,10667 -288768,CCCCn1c(O)c(C(C)=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.28574285,10670 -288805,CSc1nc(O)c(C2OC(=O)c3ccccc32)c(=O)[nH]1,0,0.51683325,2888 -288813,COC(=O)[C@H](CCSC)NC(=O)NCCC1=CCCCC1,0,0.15163057,19863 -288822,COc1ccccc1-n1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.31248626,9217 -288827,COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1,0,0.53128767,2644 -288864,O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12,0,0.54512143,2391 -288870,COC(=O)[C@H](CCSC)NC(=O)NCc1cccs1,0,0.1416423,20538 -288915,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OC)c1OC,0,0.40184772,5705 -288926,N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1,0,0.41993004,5159 -288942,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccc(OC)cc1,0,0.42315808,5057 -288947,CN(C)c1ccc(CN(C(=O)COc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1,0,0.29059973,10398 -288972,CCCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.21596941,15195 -288992,COc1cc(OC)cc(C(=O)OCc2cc3ccccc3[nH]c2=O)c1,0,0.41268858,5395 -289006,CC(C)OCCCNc1ncnc2c1[nH]c1ccccc12,0,0.39435294,5954 -289009,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)C,0,0.23895544,13631 -289011,CCCCOCCCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.11644612,22098 -289030,COC(=O)[C@H](C)NC(=O)Nc1ccccc1C(F)(F)F,0,0.15538251,19581 -289042,COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,0,0.12881362,21367 -289047,CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,1,0.4580369,4127 -289048,Cn1c(=O)n(CC(=O)Nc2ccccc2)c2ccccc21,0,0.1632379,19023 -289050,CC(=O)OCCN(Cc1ccccc1)Cc1ccc2c(c1)OCO2,0,0.21998245,14933 -289070,CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N,0,0.46109277,4076 -289072,Cc1ccc2cc(COC(=O)c3ccncc3)c(=O)[nH]c2c1,0,0.31205243,9237 -289089,CCC(O)CNc1nc(SC)nc2sc3c(c12)CCN(C)C3,0,0.53746814,2542 -289091,Cc1nc(NCC2CCCO2)c2oc3ccccc3c2n1,0,0.6558158,1098 -289100,Cc1ccc2cc(CN(C(=O)c3cccnc3)C(C)C)c(=O)[nH]c2c1,0,0.20272273,16145 -289124,CCC(=O)OCc1cc2cccc(C)c2[nH]c1=O,0,0.2377904,13726 -289146,CC(=O)N1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.15975182,19292 -289155,Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1,0,0.122667685,21766 -289164,COC(=O)[C@H](C)NC(=O)NCc1ccc(F)cc1,0,0.13438317,20999 -289201,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.29531738,10161 -289239,CCN(CCO)Cc1cc(=O)oc2c(C)c(C)ccc12,0,0.32708544,8499 -289241,CCC(C)NC(=O)N[C@@H](CCSC)C(=O)O,0,0.08554111,23409 -289264,COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC,0,0.4550339,4202 -289275,CCCc1[nH]nc2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2,0,0.36873543,6838 -289286,Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1,0,0.51204824,2958 -289288,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.14783391,20112 -289319,CSCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.14952688,19998 -289334,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1,0,0.16178717,19146 -289341,CCc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.5544614,2263 -289352,CCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,0,0.41308573,5374 -289361,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.36985067,6797 -289363,CCN(CC)CCCN=Cc1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.24370132,13305 -289371,O=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.06455703,23908 -289380,Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.58352727,1894 -289398,Cn1c(=O)c2c(-c3ccccc3)n(Cc3cccnc3)cc2n(C)c1=O,0,0.15651836,19504 -289420,Cc1ccc2cc3c(NC(=O)c4ccco4)nn(CC(C)C)c3nc2c1,1,0.7744101,359 -289421,CCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)C,0,0.059487287,23979 -289426,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)ccc2OC)c1C,0,0.20770812,15787 -289444,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.26509604,11877 -289454,CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1,0,0.63573897,1297 -289466,COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)ccc2OC)cc1,0,0.16632193,18797 -289486,CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1OC,0,0.51447064,2918 -289495,CCCCCCOc1ccc(/C(N)=N/O)cc1,0,0.4407212,4564 -289498,COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1,0,0.39085743,6074 -289511,COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1O,0,0.5322076,2629 -289522,C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1,0,0.6604072,1052 -289524,CCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)OC,0,0.14150855,20551 -289532,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.28482002,10718 -289546,Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2,0,0.6817362,884 -289555,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C23C(=O)N(C)c2ccccc23)o1,0,0.3467457,7646 -289561,CCCCOC(=O)C1[C@H]2C(=O)N(c3ccccc3CC)C[C@]23C=C[C@H]1O3,0,0.12346167,21717 -289609,COc1ccc2nc(SCC(N)=O)cc(C)c2c1,0,0.1625178,19086 -289623,CCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.10569733,22638 -289635,CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1,0,0.51748973,2877 -289662,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cccc(OC)c4)nc3C2)cc1,0,0.78976864,303 -289667,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2)n1,0,0.50755966,3049 -289679,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccnc1,0,0.2009644,16278 -289717,CCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.24374264,13302 -289734,CCOc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1,0,0.5692739,2090 -289737,COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC,0,0.34866777,7572 -289755,CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21,1,0.92926234,26 -289756,COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.26439422,11929 -289757,CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCO)c(=N)c1C2c1ccccc1,0,0.21285507,15402 -289789,Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1,0,0.24777749,13032 -289795,COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1,0,0.4465758,4417 -289833,C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3263907,8535 -289837,Cc1csc(NC(=O)C2CCCN2C(=O)OCC(C)C)n1,0,0.12887846,21361 -289843,COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.46327808,4026 -289862,COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C,0,0.15297732,19783 -289895,CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)O)CC1,0,0.1362476,20883 -289915,Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1,0,0.34936234,7545 -289918,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1,0,0.06945224,23833 -289922,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(O)c(OC)c2)cc1,0,0.37843633,6505 -289931,CCOc1ccc(-c2n[nH]c(C)c2Oc2ccc(OC)cc2)c(O)c1,0,0.74959713,455 -289936,COc1ccc(C2CC(=O)c3cnc(N)nc3C2)c(OC)c1,0,0.7778293,342 -289943,COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.11849331,21999 -289945,O=C(c1ccccc1F)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.24186228,13426 -289961,CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1,0,0.23580897,13855 -289962,CCCCCn1c(-c2ccco2)nc2nc3ccccc3nc21,0,0.72416115,594 -289971,CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N,0,0.38525185,6284 -289973,CCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.28314254,10824 -289997,c1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1,0,0.43628132,4681 -290018,O=C1[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1,0,0.4523473,4281 -290044,CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC,0,0.34094644,7883 -290047,CCCC(=O)Nc1nnc(CC(=O)OCC)s1,0,0.17710917,18059 -290070,O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.31605846,9022 -290081,COC(=O)c1ccccc1NC(=O)N1CSC[C@H]1C(=O)OC,0,0.16019678,19262 -290096,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1,0,0.25322476,12674 -290113,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.2732753,11396 -290136,COCCN1CN=C(Nc2nc3ccccc3s2)NC1,0,0.3014359,9812 -290137,CCc1ccccc1NC(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.17216553,18380 -290174,COn1cnnc1-c1ccccc1,0,0.23618737,13828 -290215,COc1ccc(Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1,0,0.61153644,1552 -290248,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1,0,0.26672286,11777 -290249,CCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21,0,0.20865038,15728 -290254,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC,0,0.23930131,13610 -290269,C=C(C)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.16760944,18713 -290272,O=c1[nH]cnc2scc(-c3cccs3)c12,0,0.4078385,5532 -290280,CCCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.36059284,7136 -290283,Cc1cccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1,0,0.7621919,410 -290289,Cn1c(O)c(C=NC2CC3CCC2(C)C3(C)C)c(=O)[nH]c1=O,0,0.3028996,9721 -290320,CCc1nc(SCCO)c2oc3ccccc3c2n1,0,0.53959495,2499 -290321,COCCN(CCOC)S(=O)(=O)c1ccc(OC)cc1,0,0.26771474,11706 -290332,Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl,0,0.8639372,118 -290339,CC(=O)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13036992,21263 -290349,O=C1CC(c2ccco2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21,0,0.37329468,6670 -290356,CC(C)c1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1,0,0.113756694,22248 -290378,CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21,1,0.85855097,129 -290388,CCN(CC)C(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.12147657,21833 -290399,CCCOc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.19159368,16991 -290401,COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1,0,0.20739543,15812 -290403,CN(C)CCN=Cc1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.19103475,17031 -290443,COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1OC,0,0.22531386,14553 -290444,COc1ccc2[nH]c(=S)[nH]c2c1,0,0.33991414,7929 -290448,CCN1CCN(c2nc3sc4c(c3c3ncnn23)CC(C)CC4)CC1,0,0.4340702,4735 -290449,CCc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1,0,0.51944685,2844 -290451,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.14227848,20496 -290465,O=C(NCCc1cccc(F)c1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.10590482,22627 -290514,Cc1cccc(Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.5628257,2160 -290515,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCOCC3)ncc21,0,0.65993863,1057 -290536,O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(Br)c2)N1CCO,0,0.40406635,5641 -290542,CC(C)OCCCNC(=O)c1sc(=S)n(C)c1N,0,0.29579154,10128 -290570,CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.16825877,18662 -290579,CCOc1cccc(-c2nnc3sc(COc4ccc(OC)cc4)nn23)c1,0,0.33503783,8133 -290587,CC1CCc2nc(N)c(C#N)c(-c3ccncc3)c2C1,0,0.5742135,2011 -290591,COc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1,0,0.52041304,2823 -290593,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)s1,0,0.24626355,13127 -290596,Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SC(C)C)n23)CC(C)(C)OC4)n1,0,0.39968425,5765 -290604,COc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCOCC2)n1,0,0.29617435,10103 -290606,COc1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1OC,0,0.18221283,17672 -290607,CCOc1cccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)c1,0,0.3656888,6947 -290611,CCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1,0,0.5030355,3143 -290615,CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(Br)cc2)C1=O,0,0.40588778,5583 -290622,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccc(F)cc1,0,0.26556212,11855 -290634,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21,0,0.64808875,1173 -290641,CCOc1cccc(-n2nnnc2-c2ccc(OC)cc2)c1,1,0.6084595,1587 -290666,Cc1ccc2nc(NCc3ccccc3)[nH]c2c1,1,0.6235956,1431 -290670,CCC12CN3CC(CC)(CN(C1)C31C(=O)N(C)c3ccc(C)cc31)C2=O,0,0.21927014,14984 -290671,CCOC(=O)N1CCN(c2nc(C)c3c(n2)CC(C)CC3=O)CC1,0,0.30514184,9600 -290681,Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.43243396,4777 -290703,CCOc1ccccc1C(=O)NCCC(=O)O,0,0.12360562,21703 -290710,COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1,0,0.49543804,3286 -290722,COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1,0,0.5800102,1940 -290736,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccccc2)N1Cc1ccco1,0,0.53620076,2564 -290749,CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1,0,0.12614046,21548 -290760,COc1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1,0,0.71295804,665 -290767,Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCO)C3c1cccc(O)c1,0,0.34592724,7682 -290772,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cc(OC)cc(OC)c1OC,0,0.38261476,6380 -290781,CN(C)c1ccc2nonc2c1N,0,0.3940958,5965 -290790,Clc1ccc(-c2nn3cnnc3s2)c(Cl)c1,0,0.37758043,6528 -290795,COc1ccccc1-c1nnc2sc(COc3ccc(F)cc3)nn12,0,0.39755878,5842 -290808,CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1,0,0.8195921,212 -290838,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.4044973,5627 -290848,Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21,0,0.4529282,4253 -290849,O=C(O)CCc1nc(-c2ccc(Cl)cc2)no1,0,0.24552879,13163 -290868,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC,0,0.14474383,20338 -290881,CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3,0,0.7340581,542 -290884,CC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2,0,0.5579837,2221 -290887,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.17001751,18524 -290892,CC(=O)Oc1ccc2c(C)c(CC(C)O)c(=O)oc2c1,0,0.33322763,8223 -290893,Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)c1,0,0.5156345,2905 -290913,COCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1,0,0.31448808,9103 -290914,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccccc2C)C1=O,0,0.362718,7072 -290915,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.16403043,18968 -290978,CN1C(=O)N(C)C(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O,0,0.3831309,6358 -290981,CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.62222356,1444 -291002,COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21,0,0.60117245,1684 -291003,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Br)o1,0,0.4004901,5738 -291007,COc1cc(-c2noc(-c3ccco3)n2)cc(OC)c1OC,0,0.5225588,2798 -291023,CC(C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O,0,0.08794926,23346 -291052,COCCn1c(C(C)C)nc2oc3ccccc3c(=O)c2c1=O,0,0.22776745,14390 -291063,O=c1cc(-c2ccccc2)nc(N2CCCCC2)[nH]1,0,0.28948194,10463 -291068,CSCCC1NC2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.30288756,9723 -291073,CCN(CC)c1ccc2nonc2c1N,0,0.48866227,3431 -291077,COCCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.09010973,23272 -291081,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCCC3,0,0.4584083,4119 -291088,C=C(C)CC1N(c2cccc(OC)c2)C(=O)[C@@H]2C(C(=O)O)[C@H]3C=C[C@@]12O3,0,0.2357241,13857 -291108,O=c1c2ccccc2nc(-c2ccccc2)n1CCN1CCOCC1,0,0.3626913,7074 -291121,CC(C)OCCCNc1ncc2c(n1)CC(c1ccc(N(C)C)cc1)CC2=O,0,0.5878875,1839 -291125,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,0,0.085860886,23400 -291127,COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2C1c1cccc(Cl)c1,0,0.5380621,2532 -291135,Cc1ccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc1,0,0.13975176,20660 -291145,CCC(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.29985908,9898 -291166,COc1ccc(Oc2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,0,0.65399,1126 -291172,O=C(c1cccs1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.42998987,4847 -291180,COc1cccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1OC,0,0.74391574,487 -291205,Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)n1,0,0.13176735,21158 -291214,CCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(OC)c1,0,0.18195973,17695 -291222,CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1613851,19185 -291231,Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1,0,0.39690936,5861 -291236,CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2cc3c(cc21)OCO3,0,0.5365215,2557 -291237,CCCc1nc2oc3c(NCCOCCO)ncnc3c2c2c1COC(C)(C)C2,0,0.25523502,12512 -291266,CC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.27563435,11259 -291267,COc1ccccc1-c1nn2c(C(F)(F)F)nnc2s1,0,0.445394,4454 -291268,CC(=O)c1cnc2nc(C)nn2c1C,0,0.34167284,7854 -291302,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccccc2F)N1Cc1ccco1,0,0.4526977,4262 -291333,CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1OCC,0,0.18560757,17426 -291349,COc1cc2c(cc1OC)CN(C(=O)c1cccs1)CC2,0,0.44886586,4359 -291353,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1,0,0.35588086,7308 -291356,Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(F)cc2)n1,0,0.49470782,3295 -291362,CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.5438441,2419 -291365,CCOc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)ccc1OC,0,0.20471786,16009 -291385,COc1cc(-c2noc(-c3cccs3)n2)cc(OC)c1OC,0,0.49644652,3269 -291399,COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O,0,0.71322227,662 -291428,CC(=O)Nc1ccccc1OP1(=O)COc2ccccc2OC1,0,0.12577692,21562 -291433,Cc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3,0,0.578994,1953 -291437,COc1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1OC,0,0.4872308,3463 -291449,CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.34830734,7588 -291462,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1,0,0.5307451,2658 -291464,Cc1cc(N2CCCCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.55909383,2209 -291468,NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.2558784,12480 -291480,Cc1nc(Cl)sc1C(=O)O,0,0.10689658,22587 -291502,CCCC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)n2ncnc2N1,0,0.28482416,10716 -291529,COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.45113412,4304 -291530,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.3391483,7958 -291551,COc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.18238012,17659 -291562,COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2C1c1ccc(Cl)cc1,0,0.4131453,5372 -291579,CC(C)CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.3277267,8469 -291582,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.13235448,21118 -291591,CC(C)OCCCN(Cc1ccccn1)C(=O)Nc1cccc(Cl)c1,0,0.1644179,18931 -291600,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.16208445,19117 -291605,COc1ccccc1C1C(C(=O)NCc2ccccc2)=C(C)Nc2ncnn21,0,0.35630602,7290 -291607,Cc1ccc(SCc2cc(=O)[nH]c(N3CCCCC3)n2)cc1,0,0.23046958,14208 -291611,Clc1ccc(OCCCc2nc(-c3cccnc3)no2)c(Cl)c1,0,0.2687358,11644 -291622,CCOc1ccc(-c2noc(CCC(N)=O)n2)cc1OCC,0,0.12117794,21852 -291628,Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.2961766,10102 -291670,Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.12708344,21481 -291674,COc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.20480163,16002 -291676,COc1cccc(C(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)c1,0,0.5880425,1836 -291684,Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1,0,0.18905567,17172 -291726,O=C(O)CCCCCNC(=O)CCn1cnc2ccccc2c1=O,0,0.08614305,23394 -291735,CCCc1cc(=O)n2[nH]c(NCc3c(Cl)cccc3Cl)nc2n1,0,0.46660402,3957 -291751,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1,0,0.4382747,4617 -291755,CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1,0,0.18120277,17758 -291785,CC1(C)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,0,0.35781533,7245 -291839,COc1ccccc1C1CC(=O)Oc2cc(C)c(Br)c(C)c21,0,0.6431097,1223 -291852,OC[C@@H]1[C@@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.90136516,57 -291857,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.800513,260 -291858,Cc1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1,0,0.7374433,523 -291859,COc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1,0,0.768824,385 -291865,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1,1,0.93042505,25 -291867,CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,0,0.7314235,557 -291879,CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC,0,0.3325849,8253 -291881,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(Cl)cc2)c1,1,0.9438587,14 -291883,CCOC(=O)C1C(C(=O)OC)=C(C2=CCCCC2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.45866528,4112 -291919,CC(=O)Nc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.7426494,490 -291942,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c(OC)c1OC,0,0.8276355,197 -291953,Cc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccccc2)cc1,0,0.52634686,2726 -291955,COc1cc(OC)c2c(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)cc(=O)oc2c1,0,0.8764062,97 -291961,COC(=O)/C=C/c1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1,0,0.46683517,3950 -291976,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1,1,0.92908806,27 -291980,CCOC(=O)C1(CC)Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC,0,0.47651136,3735 -291984,COC(=O)c1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C,0,0.59431535,1763 -291992,CCOC(=O)C1C(C(C)=O)=C(c2ccccc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.4683996,3920 -292002,OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1,1,0.90136516,58 -292030,CCOC(=O)/C=C1\CC(C(=O)OCC)Oc2ccccc21,0,0.34646794,7661 -292038,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.9433198,15 -292057,Nc1ccc(Cc2ccc(N)cc2)cc1,0,0.36989203,6794 -292060,Cc1ccc2oc(=O)ccc2c1,0,0.28685898,10599 -292072,COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl,0,0.44144398,4544 -292074,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29773894,10022 -292080,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.106081225,22624 -292106,O=C(O)CC/C(=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1,0,0.5434222,2424 -292137,COc1cc(CCC(N)c2cccc(O)c2)cc(OC)c1OC,0,0.36101997,7128 -292156,COC(=O)c1cc(CSc2nc3ccc(C)cc3[nH]2)oc1C,0,0.31911898,8877 -292166,CN(C)c1ncnc2c1ncn2C1CCCCO1,0,0.3326116,8252 -292191,COc1ccc(-c2ccc(OC)c(OC)c2OC)cc1,1,0.63372767,1323 -292202,COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0,0.5263879,2725 -292229,Cc1c(Cc2ccccc2)c(=O)[nH]c(=O)n1C,0,0.2802287,10983 -292240,COc1ccccc1C(O)(c1ccccc1)c1ccccc1OC,0,0.5904723,1813 -292243,CCN(CC)CCC(O)(c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1,0,0.7458244,476 -292251,CC1(C)CCC(=O)c2ccccc21,0,0.21986023,14943 -292261,COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1,0,0.47317183,3807 -292265,O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1,0,0.8926207,69 -292289,CC1CN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.20860662,15733 -292310,COc1cccc(-c2c(C(=O)O)cc(O)c3ccc(OC)cc23)c1,0,0.39838424,5813 -292323,COc1ccc2c(c1)CCCC2=O,0,0.2788621,11061 -292327,COC(=O)C1CCN(C(=O)COC(=O)c2n[nH]c3ccccc23)CC1,0,0.10108533,22853 -292355,COc1ccccc1C=NNc1ccc([N+](=O)[O-])cn1,0,0.6337992,1322 -292390,COc1ccc(C)cc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.3042267,9644 -292419,Nc1cc(SCc2ccc(Cl)cc2Cl)ncn1,0,0.29603037,10110 -292429,NC(=O)C1(Nc2ccc(C(=O)O)cc2)CCCC1,0,0.07226039,23782 -292433,Cc1cc(-c2cc(C)c(N)cc2C)c(C)cc1N,1,0.77835447,341 -292443,Cn1c(N)nc2nc[nH]c2c1=S,0,0.38990024,6110 -292452,O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,0,0.55259705,2294 -292462,Cc1ccc(NC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1C,0,0.56048906,2190 -292476,COC(=O)C[C@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)C(=O)OC,0,0.20570348,15939 -292498,Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O,0,0.118308,22007 -292522,O=C1NCC(Nc2ccccc2)C(=O)N1,0,0.1341255,21010 -292536,Fc1ccc(CCNc2ncnc3[nH]ncc23)cc1,0,0.3444145,7748 -292539,O=C(Nc1ccc2ccccc2c1[N+](=O)[O-])c1ccccc1,0,0.5246543,2758 -292543,CCC1(C)COC(c2ccc(OC)c(OC)c2)OC1,0,0.15526499,19589 -292554,CCC(NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1,0,0.18806566,17239 -292576,C[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.21097983,15556 -292584,CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.19658087,16612 -292612,C#CC(C)(O)C1CC(CC(=O)O)C1(C)C,0,0.2360891,13840 -292618,O=c1[nH]c(=S)[nH]c2nccnc12,0,0.2947346,10189 -292622,c1cc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.29421085,10222 -292672,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC,0,0.3266759,8517 -292673,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.2677511,11703 -292679,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.36822808,6853 -292680,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1,0,0.41718856,5237 -292702,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.5573875,2227 -292713,Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.26496673,11885 -292716,Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1,0,0.8650501,117 -292724,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.16416655,18960 -292728,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.18304767,17603 -292738,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.20833334,15754 -292746,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.26438564,11930 -292748,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13755181,20794 -292749,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.30760014,9469 -292750,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.114684604,22204 -292762,CCN(CC)c1ccc(/C=C2\CCC(/C=C(/C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1,0,0.766751,391 -292789,CCc1cc2ccccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1275605,21449 -292844,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC,0,0.69669366,774 -292890,Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1,0,0.23941338,13602 -292891,Cc1ccc(CNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)cc3)c2C)cc1,0,0.36017165,7156 -292894,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccc(C)cc4)CC3)nc21,0,0.18289253,17619 -292909,CCOc1cc2[nH]c(=O)n(CCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OCC,0,0.19473536,16742 -292920,COC(=O)[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]2(CCCO2)O1,0,0.17049381,18489 -292941,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2C#N)cc1,0,0.39002395,6107 -292955,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3ccccc3Cl)CCN12,0,0.51262265,2953 -292957,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3cccc(C(F)(F)F)c3)CCN12,0,0.4443531,4472 -292961,C/C=C/C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.55379117,2273 -292972,O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.25233716,12738 -293027,CCOC(=O)C1=CN(Cc2cccc(-c3ccc(Cl)nc3)c2)S(=O)(=O)N(C)C1C,0,0.40885878,5508 -293028,CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(C)C1C,0,0.28650457,10620 -293039,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccccc1,0,0.12926348,21339 -293046,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc2ccccc2c1,0,0.26999804,11571 -293055,CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O,0,0.6054645,1619 -293074,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.26923174,11611 -293077,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.56878805,2092 -293083,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.3028737,9724 -293101,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.42963818,4858 -293117,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,1,0.16794616,18689 -293120,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.12552978,21578 -293124,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.23029524,14222 -293133,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.16206674,19119 -293142,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18263073,17641 -293156,CCN(CCCNC(=O)COc1cc(=O)n(CC)c2ccccc12)c1ccccc1,0,0.19218938,16945 -293157,CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1,0,0.65331185,1132 -293164,CCCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.35216185,7449 -293177,Cc1ccc(C)c(N2CCN(C(=O)C3CCCCN3S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.26771507,11705 -293190,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1,0,0.16294876,19043 -293204,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.4151515,5297 -293223,CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1,0,0.6238881,1429 -293290,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.4218106,5099 -293300,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.18706639,17326 -293309,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.17476033,18208 -293310,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.19437324,16772 -293312,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.33082983,8324 -293330,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.15271188,19799 -293342,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.17951916,17879 -293378,OCCOCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.35395512,7383 -293445,COc1ccc(CN2CC(COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1,0,0.33575097,8091 -293449,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1cccc(Cl)c1,0,0.22949503,14284 -293457,CCCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)NCCc1ccc(F)cc1,0,0.3924824,6020 -293471,COC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCN1CCCC1,0,0.23561046,13865 -293516,Cc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)COC(C(C)C)C4)cc1,0,0.35363093,7393 -293527,CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC,0,0.2870126,10594 -293547,COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(C)oc(=O)c21,0,0.6808253,896 -293562,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24624299,13129 -293617,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c2ccccc21,0,0.5754297,1993 -293631,CC(C)c1nc2oc3c(N4CCNCC4)ncnc3c2c2c1CCC2,0,0.46627635,3968 -293642,CCOc1cccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2N)c1,0,0.20211892,16193 -293644,Cc1ccc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2c1,0,0.44263837,4510 -293659,Cc1ccc(C2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)o1,0,0.5505794,2317 -293679,CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21,0,0.5921628,1790 -293692,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(Br)c4)no3)CC2)c1,0,0.28133866,10929 -293726,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1,0,0.49942797,3211 -293728,Cc1nc2c3c4c(sc3n3c(SCC(=O)NCc5ccco5)nnc3n2n1)COC(C)(C)C4,0,0.39059845,6084 -293734,COc1ccc(C2CC(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1,0,0.414171,5331 -293746,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.38654578,6239 -293762,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.4374129,4642 -293764,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.4697879,3881 -293789,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.28520113,10703 -293813,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(O)CCC12,0,0.26227483,12063 -293820,Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1,0,0.6007659,1689 -293849,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,0,0.094532505,23116 -293850,CC(CN1CCOCC1)C(C#N)(c1ccccc1)c1ccccc1,0,0.32356638,8669 -293859,OCCN1CCN(CCO)C1=S,0,0.24849421,12985 -293861,CCCC1OP(N)(=O)OCC1CC,0,0.29136792,10356 -293880,O=S(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.42021304,5154 -293889,CCC1(CC)NC(=S)NC1=S,0,0.13761324,20792 -293894,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccccc2OC)c1,0,0.1907071,17057 -293916,Oc1ccc(Nc2ccc3ccccc3c2)cc1,0,0.66619706,996 -293919,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,0,0.29563266,10141 -293924,COc1ccccc1C=Cc1ccnc2ccccc12,0,0.8760377,98 -293929,O=c1c2ccccc2sc2ccccc12,0,0.61807126,1481 -293937,CC1CCC(O)(C(C(=O)O)c2ccccc2)CC1,0,0.2018878,16214 -293957,O=C1NC(=O)C2(CCCCC2)N1,0,0.15401849,19686 -293969,COc1ccc2cc(C3=CC(=O)CCC3)ccc2c1,0,0.5926392,1781 -293972,CCC(C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(C)C,0,0.16786721,18692 -293983,CC(=O)c1cc2c(cc1F)C(C)(C)CCC2(C)C,0,0.291581,10348 -293995,CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C,0,0.19217202,16947 -294010,Cc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1,0,0.16114148,19199 -294046,CC(C)OCCCNc1nc(Cl)nc2c1cnn2C,0,0.37235907,6701 -294092,CC(C)CC1(CCc2ccccc2)C(=O)NC(=O)NC1=O,0,0.22789936,14379 -294101,COc1cccc(C(c2cccc(OC)c2)c2ccccc2C(=O)O)c1,0,0.26296574,12015 -294107,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1C,0,0.21617036,15177 -294110,COc1ccc(N=Nc2c(N)nn(C)c2N)cc1,0,0.5426528,2443 -294113,O=C(O)c1ccc(-n2ncc3c2/C(=C\c2cccc([N+](=O)[O-])c2)CC3)cc1,0,0.52685905,2718 -294131,CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0899181,23277 -294153,O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1,0,0.41756207,5219 -294159,O=[N+]([O-])c1ccc(S(=O)(=O)NN=CCCc2ccccc2)cc1,0,0.33384028,8187 -294191,COc1ccc2c(c1)C(CC(=O)NN)CCC2,1,0.10695342,22581 -294196,O=[N+]([O-])c1ccccc1C(O)Cc1ccccn1,0,0.24792251,13022 -294314,O=C1CSc2cc(Cl)ccc2N1,0,0.22702517,14444 -294317,COc1ccccc1CC(=O)c1ccccc1OC,0,0.30081218,9849 -294338,COC(=O)C1C2c3ccccc3C(c3ccccc32)C1(C)C(=O)OC,0,0.42407915,5022 -294381,CN(C)c1nc(N(C)C)c2cnn(C)c2n1,0,0.25735316,12395 -294462,O=C(O)c1cc2cc(S(=O)(=O)O)ccc2cc1O,0,0.24887611,12956 -294463,O=C(C=NNc1ccccc1)c1ccccc1,0,0.6269647,1396 -294470,O=[N+]([O-])c1ccc2nc[nH]c2c1,0,0.3001318,9884 -294486,O=C(NNC(=O)OCc1ccccc1)OCc1ccccc1,0,0.2469933,13080 -294510,O=C(CC1Sc2ccccc2NC1=O)NNc1ccc(Cl)c(Cl)c1,0,0.5364942,2558 -294515,O=C1NC(=S)SC1=Cc1cc(Br)ccc1O,0,0.7047532,718 -294567,CCOC(=O)c1sc(N)nc1C(F)(F)F,0,0.24585477,13149 -294588,O=C(c1ccccc1)c1ccc2ccccc2c1,0,0.45218164,4286 -294594,O=[N+]([O-])c1ccccc1N=Nc1ccc(O)cc1O,0,0.5724441,2034 -294595,Nc1ccc2nc(N)sc2c1,0,0.21265396,15421 -294600,O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O,0,0.19238143,16930 -294609,CC(C)c1ccc(C(C(C(=O)c2ccccc2)N2CCOCC2)N2CCOCC2)cc1,0,0.27987686,10998 -294636,CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21,0,0.9412959,18 -294658,C/C(=N/NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1,0,0.42236993,5080 -294676,CC(=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0,0.2939334,10245 -294682,Nc1ccc2ccc(O)cc2c1,1,0.44265044,4509 -294688,O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1,0,0.59461904,1756 -294704,CCOC(=O)/C(=C\c1ccc(N2CCC(c3ccccc3)=N2)cc1)C(C)=O,1,0.57170385,2049 -294706,CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=CCO,0,0.3831962,6353 -294722,Cc1ncc(C(=O)Nc2ccccc2)[nH]1,0,0.17168292,18411 -294746,COc1ccc(CCc2ccc3ccccc3n2)cc1,0,0.39045346,6092 -294757,CCCCCCCCCCCn1nnnc1N,0,0.3124165,9221 -294765,CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C,1,0.603293,1656 -294780,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(=O)OC)cc1,0,0.21708317,15117 -294803,C[C@@H]1CN[C@H](CCO)/C1=C\c1ccccc1,0,0.34619275,7675 -294819,C=C1[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C[C@@H]1C,0,0.18320674,17595 -294823,C[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.28795156,10550 -294837,C[C@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO,0,0.11530535,22171 -294870,O=C(CNC(=O)OCc1ccccc1)NC1(C(=O)O)CCCC1,0,0.13677669,20843 -294910,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC,0,0.22163747,14816 -294912,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1C(C)C,0,0.21115796,15545 -294922,O=[N+]([O-])c1ccccc1C=NN1CCCCCC1,0,0.29807404,9998 -294925,COc1cccc(C=NN2CCCCCC2)c1OC,0,0.21615003,15178 -294950,CCCCCC1C(C(=O)OCC)C(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.13640678,20874 -294952,O=CNC1c2ccccc2CCc2ccccc21,0,0.5182375,2861 -295024,Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.29440793,10211 -295040,CC(C)NC1(C(N)=O)CCNCC1,0,0.24150051,13461 -295050,CC(=O)N1CCc2cc([N+](=O)[O-])ccc21,0,0.2827416,10843 -295052,CCOC(=O)C(=O)Cc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1,0,0.27435562,11344 -295067,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1,0,0.51805943,2867 -295073,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1,0,0.44360077,4490 -295107,COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.47216687,3830 -295112,COc1ccc(C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O)cc1,0,0.7534159,438 -295116,O=CNc1cc2c(cc1Br)-c1ccccc1C2O,0,0.52020085,2830 -295124,Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.5939438,1765 -295131,O=C(Nc1cccc([N+](=O)[O-])c1)NN1CCCCCC1,0,0.259698,12225 -295136,COc1ccccc1C=C1C(=O)NC(=S)NC1=O,0,0.5410788,2467 -295142,Cc1cc(CSc2ccc(Cl)cc2)ccc1N,0,0.33282837,8239 -295166,Nc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2,0,0.7714468,378 -295182,c1cc2c3c(cccc3c1)NC1(CCCC1)N2,0,0.41088015,5445 -295201,CCOC(=O)C1(C(N)=O)OC1(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.26761612,11713 -295219,COC1=C(Nc2ccccc2)C(=O)C(OC)=C(Nc2ccccc2)C1=O,0,0.7333886,547 -295220,Nc1ccn(C2CCCCO2)c(=O)n1,0,0.18835007,17217 -295238,Cc1ccccc1N1CCN(C(=O)c2cccnc2)CC1,0,0.2592701,12256 -295242,CCOC(=O)C(C(=O)OCC)C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.21210276,15467 -295249,O=[N+]([O-])c1ccccc1Nc1cccc(F)c1,0,0.39148802,6054 -295283,CCOC(=O)C1CCCC12Nc1cccc3cccc(c13)N2,0,0.08925015,23302 -295302,Cc1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1,1,0.6338228,1321 -295307,CC1CC(=Cc2ccc(N)cc2)C(=O)O1,0,0.47456208,3778 -295309,CC(C)C(=NO)c1ccccc1,0,0.3539183,7384 -295351,CC(C)(C)OC(=O)N[C@H]1C=C[C@H](OC(=O)CC(=O)OCC(F)(F)F)C1,0,0.27429712,11346 -295375,CC1CC(C)(C)OC(c2ccc(C(C)C)cc2)O1,0,0.31961614,8850 -295384,CCCNc1ncnc2c1cnn2C1CCCCO1,0,0.2540566,12605 -295394,COc1ccccc1C=NN=C(N)C(N)=NN=Cc1ccccc1OC,0,0.59075797,1807 -295395,CC(=O)Nc1cc2oc3ccccc3c2cc1[N+](=O)[O-],0,0.47480443,3766 -295398,O=C(NN=Cc1ccc2c(c1)OCO2)c1ccncc1,0,0.47967774,3654 -295409,NC(=O)C1CC2(C1)CC(C(N)=O)C2,0,0.16597918,18822 -295424,O=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O,1,0.9167102,41 -295425,COc1ccc(C=NNC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC,0,0.7924413,295 -295450,CCOC(=O)CCN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.18123004,17755 -295461,CCOc1ccccc1C=NNC(=O)CCCCC(=O)NN=Cc1ccccc1OCC,0,0.5483396,2346 -295473,O=C1c2ccccc2CCc2ccccc21,0,0.6623403,1035 -295479,CC1=CC(C)(C)NC(=S)N1c1cccc(Cl)c1,0,0.24329875,13331 -295491,O=P(Oc1ccc(Cl)cc1)(N1CC1)N1CC1,0,0.30556238,9579 -295496,CC(C)c1ccc(C2OCCCO2)cc1,0,0.24548651,13165 -295512,NC(=O)C1(Nc2ccc(Cl)cc2)CCCC1,0,0.19493315,16721 -295521,CCc1c(N)nc(N)nc1Nc1ccccc1Cl,0,0.6556257,1101 -295526,CC(O)CN(CC(C)O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,1,0.5925469,1784 -295543,O=C1NC(=O)C(c2ccccc2)(c2ccc(Cl)cc2Cl)N1,0,0.5238212,2773 -295597,CC(=O)NC1CCCC(NC(C)=O)C1,0,0.2301014,14243 -295626,CCOC(=O)C1C(=O)C(=O)N(C(C)C)C1C(=O)OCC,0,0.18830198,17221 -295662,COc1cccc(C=NNC(=O)C(C)SC(C)C(=O)NN=Cc2cccc(OC)c2)c1,0,0.6465076,1188 -295695,CN(C)Cc1c(OC(=O)c2ccc(N)cc2)ccc2ccccc12,0,0.56985027,2078 -295735,CN1OC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.22779146,14389 -295954,CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O,0,0.18098547,17775 -295957,CCOC(=O)C1=CN(C)CCC1=O,0,0.23334165,14003 -295993,ClCCn1cnc2c(SCc3ccccc3Cl)ncnc21,0,0.6854367,857 -296043,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.3054198,9584 -296069,OCC1OC(Oc2c(Br)cc(Br)cc2Br)C(O)C(O)C1O,0,0.5931707,1773 -296103,CC(=O)OC1CC2(C)C(CCC2(O)C(C)=O)C2CCC3C(Cl)C(=O)CCC3(C)C12,0,0.42122298,5123 -296107,CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,0,0.21648584,15158 -296108,CC12CCC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.21000418,15619 -296109,CC(=O)C1CCC2C3CCC4CC(OC(=O)CCC(=O)O)CCC4(C)C3C(=O)CC12C,0,0.13206884,21137 -296127,O=C1C2C3CCC(O3)C2C(=O)N1c1nccs1,0,0.16778307,18698 -296142,Cc1cc2c(cc1C)NC(C)CC(=O)N2,0,0.4622017,4049 -296176,Cc1cc(C)cc(C(=O)N2CCCCC2)c1,0,0.23652263,13806 -296219,O=C(Cc1ccccc1)NN=Cc1ccccc1,0,0.5310308,2652 -296251,O=C(NN=Cc1ccc(Cl)cc1Cl)C1CC1,0,0.5095177,3005 -296259,CCOC(=O)Nc1cc(N)ncn1,0,0.30347925,9692 -296262,Cn1c(=O)[nH]c(N)c(Br)c1=O,0,0.24143884,13466 -296263,Nc1nc(N)c(Br)c(Nc2ccc(Cl)c(Cl)c2)n1,0,0.7011587,740 -296295,CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2,0,0.6257415,1409 -296310,COc1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1OC,0,0.45465508,4208 -296329,NC(=O)c1ccc(OCc2ccccc2)nc1,0,0.2430229,13347 -296337,Nc1c(Cl)cc(N=Nc2ccccc2)cc1Cl,0,0.59182304,1791 -296350,O=C(O)c1cnnc2ccccc12,0,0.06340338,23929 -296384,Oc1cccc2oc(=S)[nH]c12,0,0.33982044,7934 -296410,O=C(O)CNC(=O)C1(NC(=O)OCc2ccccc2)CCCC1,0,0.088378556,23331 -296416,CCOC(=O)C1(NC(=O)C2(N3C(=O)c4ccccc4C3=O)CCCC2)CCCC1,0,0.17457856,18223 -296431,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CC(O)C12,0,0.19628263,16632 -296448,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1,0,0.26682922,11770 -296452,Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,1,0.48621404,3490 -296490,COc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1,0,0.57542634,1994 -296504,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.35939917,7187 -296515,Cc1ccccc1-c1ccc2n1Cc1cnnn1-c1ccccc1-2,0,0.57998645,1941 -296519,Cc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1,0,0.49797198,3235 -296554,CCCCC[C@@H](/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC)OC(C)=O,0,0.28971857,10442 -296573,CC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccccc1,0,0.19102404,17032 -296597,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,0,0.3020887,9779 -296601,CC(C)=NNc1ncnc2nc[nH]c12,0,0.33341718,8213 -296609,COc1ccc(OC)c(/C=C/c2ccnc3ccccc23)c1,1,0.8784602,92 -296612,CCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1,0.7334168,546 -296645,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1,0.829509,195 -296648,CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1,0.9447064,13 -296683,C#CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.28954387,10456 -296688,C#CCN1C=CC(=O)[C@@H](OC(=O)NCCC)[C@H]1c1ccccc1Br,0,0.32983127,8372 -296689,O=[N+]([O-])c1cccc(COc2cccc(CO)c2)c1,0,0.3826804,6377 -296796,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C2=S)cc1,0,0.62902534,1371 -296819,CC(=NN(Cc1ccccc1)c1ccccc1)c1ccccc1,0,0.45081335,4311 -296821,Cc1cccc(CN(C)C)c1CC(O)(c1ccccc1)c1ccccc1,0,0.5721109,2038 -296828,Cc1cc(=O)[nH]c(NN=Cc2c(Cl)cccc2Cl)n1,0,0.6908231,819 -296879,COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2N=O)cc1,0,0.39912978,5789 -296901,C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC,1,0.41658145,5251 -296907,CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O,1,0.88311577,86 -296926,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1,0,0.6388735,1272 -296936,O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3,0,0.6014253,1679 -296959,O=c1[nH]cnc2c1ncn2-c1ccc(N(CCO)CCO)cc1,0,0.2682619,11672 -297006,Nc1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)n1,1,0.28900075,10492 -297013,CC(CC(C)(C)N1CC1)=NO,0,0.30947486,9376 -297018,CN(C)c1ccc(C=NNC(=O)c2cccnc2)cc1,0,0.50515443,3094 -297038,CCn1c(N)cc(=O)[nH]c1=S,0,0.18240863,17657 -297042,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(F)c(F)c1F,0,0.46890467,3907 -297045,Cc1ccc2[nH]c(O)c(N=Nc3ccccc3[N+](=O)[O-])c2c1,0,0.5879658,1837 -297067,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CCl,1,0.35856366,7221 -297099,COC(=O)c1ccc2cc(OC)cc([N+](=O)[O-])c2n1,0,0.45593265,4182 -297100,CCOc1ccccc1NC1=C(OC)C(=O)C(Nc2ccccc2OCC)=C(OC)C1=O,0,0.61642647,1494 -297172,O=C(Cc1ccccc1)c1ccc(O)cc1O,0,0.44559744,4446 -297173,CC(=O)OCC1OC(COC(C)=O)(c2ccc(C)cc2)C(OC(C)=O)C1OC(C)=O,0,0.26461786,11912 -297175,COc1cc2c(cc1OC)C(=O)CCC2,0,0.42403826,5025 -297209,CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.6603428,1054 -297248,O=C(O)c1ccc(NN=Cc2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.43716598,4651 -297272,O=c1nc(NO)ccn1C1CCCO1,0,0.23885266,13639 -297273,Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2N)cc1,0,0.44547057,4450 -297282,Nc1ccc2c(c1)-c1ccc(F)cc1C2=O,0,0.7190448,622 -297314,Cc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1,0,0.18149947,17729 -297318,CCOC(=O)CN1CC(C)(C)N(CC(=O)OCC)CC1(C)C,0,0.2648988,11889 -297341,O=C1CC(=O)N(Cc2ccccc2)C(=O)N1,0,0.2155949,15222 -297367,CC(=O)c1cccc(OC(=O)Oc2cccc(C(C)=O)c2)c1,0,0.2640853,11951 -297377,O=C1CCCCC1Nc1ccc(Cl)cc1,0,0.19878033,16446 -297386,c1cnc2ccc3c(c2c1)COCO3,0,0.2560241,12467 -297403,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,0,0.31258813,9211 -297405,COc1cc2c(cc1OC(C)=O)CCCCC2=O,0,0.3879268,6180 -297408,COc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1,0,0.1883344,17219 -297471,COc1ccc(CCCN2CCC(CN3C(=S)NC[C@@H]3Cc3ccccc3)CC2)cc1OC,0,0.26992822,11575 -297473,CC(CCN1CCC(CN2C(=S)NCC2Cc2ccccc2)CC1)c1ccccc1,0,0.22314553,14704 -297483,S=C1NCCN1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1,0,0.23362137,13988 -297486,CC(C)(C)CCN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.19054325,17067 -297489,COc1ccc(CCCN2CCC(CN3CCNC(=O)C3=O)CC2)cc1OC,0,0.23105966,14178 -297490,CCC(CC)CN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.19310874,16863 -297496,CCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2[C@@H](C)CC)CC1,0,0.2999113,9893 -297499,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,0,0.30059707,9861 -297504,CCCCN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1,0,0.25810006,12343 -297511,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CCCCc2ccccc2)CC1,0,0.22262526,14736 -297516,CCC(CCc1ccccn1)C(=O)c1ccccc1,0,0.25645384,12437 -297534,COc1cccc(CN(C)CCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)c1,0,0.43412206,4733 -297614,COc1cc(C(=O)O)cc(OC)c1OC,0,0.1426518,20466 -297616,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,0,0.10114661,22850 -297645,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.1560191,19538 -297647,C[C@H]1NC(=O)[C@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.36303106,7059 -297650,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.25913957,12270 -297662,O=CC(O)C1OC(=O)C(O)C1O,0,0.4132869,5365 -297674,O=C(NCc1ccccc1)c1ccccc1,0,0.22559108,14530 -297695,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O,0,0.59250665,1786 -297702,COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,0,0.6530544,1136 -297708,CCCCCC1C(=O)CCC1CC(=O)OC,0,0.1498188,19969 -297709,CCN(CC)c1ccc(C=C2SC(=S)NC2=O)cc1,0,0.7369234,525 -297764,CCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.22339956,14691 -297767,O=[N+]([O-])c1cccc2[nH]ncc12,0,0.3185848,8905 -297791,Oc1ccc2ccc(Cl)cc2c1,0,0.4249846,4995 -297799,CC1Cc2c([nH]c(=O)n(-c3ccccc3)c2=O)O1,0,0.2960497,10107 -297804,CN(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.20394556,16065 -297814,CCN1C(=O)CC(SC2CC(=O)N(CC)C2=O)C1=O,0,0.20342876,16094 -297816,CC1CC2CCCC(O)=C2C(=O)O1,0,0.2575236,12383 -297828,COc1ccc(C(=C(CC(=O)O)C(=O)OC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.2491755,12936 -297872,COc1cc(Br)c(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,0,0.41282293,5388 -297886,CN(C)c1ccc(C=NNC(=O)c2cccc3ccccc23)c(Cl)c1,1,0.83805156,172 -297887,O=C(NN=Cc1cc(Cl)ccc1[N+](=O)[O-])c1cccc2ccccc12,0,0.76913065,383 -297889,O=C(O)c1ccc(C=NNC(=O)c2cccc3ccccc23)cc1,0,0.5710034,2066 -297948,COc1ccc2ccc3ccc(OC)c(OC(C)=O)c3c2c1,0,0.68611443,853 -297967,COC(=O)CC1(CC(N)=O)SCCS1,0,0.10278684,22781 -297984,O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1,0,0.24521904,13185 -298018,Cc1cc(N)nc(=O)n1C1CC(O)C(CO)O1,0,0.33383313,8188 -298028,Nc1nc(-c2ccccc2)ns1,0,0.17642695,18107 -298038,COc1cccc(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.15065633,19913 -298048,O=C1CC2CC1C(C(=O)O)C2C(=O)O,0,0.2154408,15232 -298049,O=C(O)CC(CC(=O)O)n1cccc1,0,0.18463612,17496 -298051,COC(=O)C1C2CC(=O)C(C2)C1C(=O)OC,0,0.23119007,14166 -298064,COc1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1OC,0,0.81663287,216 -298065,CCOc1cc(C=NN=C2c3ccccc3-c3ccccc32)ccc1O,0,0.8492261,148 -298070,C=CCCC1(CC)C(=O)NC(=S)NC1=O,0,0.27774492,11130 -298081,C=C(C)C1(CCCC)C(=O)NC(=S)NC1=O,0,0.20731212,15816 -298089,OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O,1,0.4306098,4831 -298090,CCC(CC)n1c(C)cc(=O)n1C(CC)CC,0,0.28626922,10636 -298108,CC1CCC(C(O)(C(=O)O)C2CCCCC2)CC1C,0,0.28137878,10927 -298121,CCCCOc1ccc(N2C(=O)C(C)CNC2=S)cc1,0,0.23502283,13896 -298123,O=[N+]([O-])c1ccccc1N=Nc1c(O)[nH]c2ccc(F)cc12,0,0.5408126,2471 -298124,O=[N+]([O-])c1cccc(C=NNC(=S)NC23CC4CC(CC(C4)C2)C3)c1,0,0.41342044,5359 -298145,CC1(O)CC2CC1C(C(=O)O)C2C(=O)O,0,0.21223755,15451 -298176,COc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1,0,0.57733846,1966 -298186,COc1cc2c(cc1N)-c1ccc(N)cc1C2,0,0.7080332,703 -298187,COc1cc2c(cc1NC(=O)C(F)(F)F)-c1ccc(NC(=O)C(F)(F)F)cc1C2,0,0.5197382,2842 -298190,COc1cccc(CN(c2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1,0,0.2664432,11792 -298192,Cc1c(Cl)cccc1Nc1n[nH]c(=S)s1,0,0.34366447,7774 -298199,COC(=O)CCC1(C(N)=O)CCC(=O)c2ccccc21,0,0.2002473,16334 -298202,COC(=O)C(C)(C)c1cccnc1C#N,0,0.266581,11784 -298224,CCCCN1C[C@H](COC(=O)CCC)Oc2cccc(F)c2S1(=O)=O,0,0.11556709,22150 -298247,COc1cccc(CN(CCC(C)C)S(=O)(=O)c2cc(Br)ccc2Br)c1,0,0.19610474,16649 -298250,COc1cccc(CNS(=O)(=O)c2ccccc2Br)c1OC,0,0.2998083,9903 -298300,N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.37915522,6490 -298308,CCCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.28671655,10604 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/metrics.json deleted file mode 100644 index 2ed672d9b82ad928aa7799bea28f826e3e4916d8..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:c01bf44ab1cd1e0d5bf7a4a458813d35d13c9eb6694c6886d14e04e2cb5e7629 -size 1535 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/predictions.csv deleted file mode 100644 index d92c62dbf402384ca4daa0c8d8d4c6202fdbcdbb..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_1/predictions.csv +++ /dev/null @@ -1,23751 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -2,NS(=O)(=O)c1ccc(C(=O)O)cc1,0,0.12785478,20893 -8,O=C(O)CCCCCCCC(=O)O,0,0.21037477,15050 -12,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0,0.6195464,1372 -41,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.30734769,9208 -48,O=c1[nH]cnc2[nH]ncc12,0,0.22793978,13822 -69,NCC(CC(=O)O)c1ccc(Cl)cc1,0,0.15522179,19069 -85,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0.11496336,21631 -96,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0,0.6064857,1511 -110,CN=C(NC#N)NCCSCc1nc[nH]c1C,0,0.215155,14700 -124,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0,0.619014,1380 -152,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.67795706,884 -163,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0,0.5334888,2487 -164,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0,0.5334888,2488 -187,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.45771515,3943 -189,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0.34027973,7703 -190,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0.34027973,7704 -202,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.66168547,1001 -205,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,0,0.1344011,20480 -206,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,0,0.1344011,20481 -211,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0,0.12319182,21163 -221,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.31534815,8822 -253,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.44835576,4185 -261,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.3053034,9299 -268,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0,0.46248063,3840 -275,N=c1nc(N2CCCCC2)cc(N)n1O,0,0.23203617,13534 -278,N=c1nc(N2CCCCC2)cc(N)n1O,0,0.23203617,13535 -281,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0,0.26104802,11689 -287,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.27312428,11025 -295,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.39658594,5611 -297,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.4225946,4862 -302,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.31560707,8805 -320,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0,0.49451235,3173 -322,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.5537341,2149 -345,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0.49914446,3084 -348,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.334783,7955 -349,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.334783,7956 -353,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.27119774,11131 -367,CCC1(c2ccccc2)C(=O)NCNC1=O,0,0.21241052,14891 -374,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.26627895,11400 -407,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.16306691,18482 -425,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.22892931,13751 -428,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.22892931,13752 -458,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.5152487,2765 -460,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.5152487,2766 -479,Brc1c(NC2=NCCN2)ccc2nccnc12,0,0.3749464,6370 -512,O=C(O)c1cccnc1,0,0.11643581,21543 -532,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.4219643,4880 -542,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.4696625,3689 -555,CCCCOC(=O)c1ccc(O)cc1,0,0.29006565,10095 -568,COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.48808405,3307 -574,c1ccc2[nH]c(-c3cscn3)nc2c1,0,0.4349547,4518 -582,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0,0.3825197,6104 -583,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0,0.3825197,6105 -601,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0,0.37196314,6491 -617,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,0,0.07666907,23189 -630,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.37685084,6299 -635,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0,0.25793406,11873 -641,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.19236648,16316 -645,Clc1ccccc1CN1CCc2sccc2C1,0,0.34653267,7407 -653,COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,0,0.54748654,2269 -669,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0,0.70048636,744 -679,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.26711324,11358 -686,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0,0.4094041,5224 -702,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.27878818,10692 -705,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.27878818,10693 -733,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0,0.15431592,19141 -739,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,0,0.3849887,6010 -740,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,0,0.3849887,6011 -745,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0,0.24955575,12426 -757,O=C(O)CCNC(=O)c1ccccc1,0,0.14824156,19530 -763,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.34200642,7632 -766,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0,0.4247151,4795 -792,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0,0.15600064,19007 -802,CC(=O)NC(Cc1ccccc1)C(=O)O,0,0.15063834,19373 -830,CC(C)CCC(=O)OC1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C,0,0.19022626,16489 -852,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.19086744,16437 -869,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.27906597,10677 -936,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0,0.4903626,3250 -948,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.24602626,12647 -975,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2712426,11128 -1016,Oc1ccc(OCc2ccccc2)cc1,0,0.3349477,7947 -1017,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0,0.18147959,17108 -1022,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.10863057,21962 -1049,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](C(Cl)Cl)NS2(=O)=O,0,0.16480441,18336 -1060,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0,0.2318106,13550 -1074,CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)C=CC1=O,0,0.36933804,6608 -1119,NC(N)=NC(N)=NCCc1ccccc1,0,0.29669508,9735 -1121,NC(N)=NC(N)=NCCc1ccccc1,0,0.29669508,9736 -1123,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1,0,0.51942766,2702 -1125,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0,0.72622037,594 -1141,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C,0,0.20434973,15479 -1156,CCCN[C@@H](C)C(=O)Nc1ccccc1C,0,0.17997153,17218 -1158,Nc1[nH]c(=O)ncc1F,0,0.27113172,11135 -1170,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0,0.55488515,2138 -1176,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0,0.4103583,5195 -1186,CCCCc1cc2ccccc2c(OCCN(C)C)n1,0,0.47216788,3635 -1201,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0,0.6462698,1118 -1207,O=C(O)Cc1ccc(-c2ccccc2)cc1,0,0.2715864,11103 -1211,COc1c2c(cc3c1OCO3)CCN(C)C2,0,0.22851768,13783 -1216,C[N+]1([O-])[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.25013325,12378 -1218,C=CCOc1ccccc1OC[C@H](O)CNC(C)C,0,0.3906555,5797 -1233,CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.765495,404 -1252,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0,0.3194989,8616 -1253,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0,0.3194989,8617 -1264,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,0,0.21990824,14374 -1284,Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,0,0.52603596,2588 -1297,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0,0.13755074,20259 -1299,C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1,0,0.27213493,11078 -1301,CCOC(=O)c1cncn1[C@@H](C)c1ccccc1,0,0.23278521,13487 -1307,CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1,0,0.20050354,15755 -1338,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.7250793,598 -1353,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0,0.24246553,12872 -1354,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0,0.3798014,6204 -1399,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0,0.25196117,12258 -1477,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.35578972,7065 -1495,O=C(O)C(O)c1ccccc1,0,0.3052163,9302 -1497,O=C(O)C(O)c1ccccc1,0,0.3052163,9303 -1502,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.37877044,6232 -1503,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,0,0.58126765,1826 -1505,O=[N+]([O-])c1ccc(O)c2ncccc12,1,0.79930186,270 -1557,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,0,0.27555645,10859 -1562,O=c1ccc2ccccc2o1,0,0.3399859,7715 -1575,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.20531482,15401 -1595,O=C1OC(=O)C2C1[C@@H]1CC[C@H]2O1,0,0.14543071,19708 -1604,COc1cc(/C=C2/OC(=O)c3cc([N+](=O)[O-])ccc32)cc(OC)c1OC,0,0.86126196,109 -1608,C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC,0,0.73798984,522 -1616,COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1,0,0.42375517,4819 -1633,C=CCOc1c(Br)cc(CNc2nccs2)cc1OC,0,0.5604157,2069 -1640,Cc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1,0,0.3935653,5706 -1649,CC(C)n1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21,0,0.43803036,4440 -1661,CCCCCOc1ccc(N2C(=O)C3C4C=CC(C3C2=O)N(C)C4=O)cc1,0,0.26455313,11511 -1677,Cc1nn(-c2ccccc2)c(C)c1C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.24975693,12407 -1698,CCCC(C)C(=O)Nc1ccncc1,0,0.2177434,14527 -1722,CC(=O)c1ccc2c(c1)N(C)c1ccccc1S2,0,0.4178483,4993 -1727,COC(=O)C(O)(CC(=O)Nc1ccccc1OC)C(F)(F)F,0,0.18078329,17153 -1742,O=C(/C=C\c1ccccc1)Nc1nccs1,0,0.6725765,920 -1753,CCn1ncc(Br)c1C(=O)NC(C)c1ccccc1,0,0.6013726,1582 -1756,CCCn1c(-c2nonc2N)nc2ccccc21,0,0.4269446,4742 -1764,CCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C,0,0.2627402,11609 -1770,Cc1cc(N)ccc1S(C)(=O)=O,0,0.24042644,13008 -1779,CCc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.36178035,6883 -1800,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC)C3=O)s1,0,0.32357413,8429 -1817,Cc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1,0,0.14113362,20000 -1825,CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COCC)s2)cc1,0,0.22448497,14062 -1843,Cc1cccc(-c2csc(N)c2C(=O)OC(C)C)c1,0,0.39310777,5718 -1851,CC1=NN(/C(=N\c2nnc(C)s2)Nc2ccccc2)[C@H](c2ccc(C)cc2)S1,0,0.41925457,4949 -1858,Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1,0,0.1678546,18117 -1884,CCCCCC(C)NC(=O)c1ccoc1C,0,0.29882064,9625 -1893,CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CCl,0,0.6918296,801 -1912,O=C(Nc1ccccc1)C1CCCCC1,0,0.24982294,12401 -1923,CC1CC(=S)Nc2ccccc2S1,0,0.37142327,6511 -1933,CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2505616,12357 -1954,Cc1nn(C)cc1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.46559125,3781 -1970,CC1=CC(C)(C(Cl)Cl)C(C)=CC1=O,0,0.4309455,4630 -2002,Cc1cccc(CSc2nnc(N)n2-c2ccccc2)c1,0,0.1985479,15866 -2014,COc1ccc(N2Nc3n[nH]c(N)c3N2)cc1,0,0.3715685,6508 -2019,CC(C)NC(=O)c1cc2c(s1)CCCC2,0,0.33524722,7937 -2027,COc1ccc2nc(C(C)O)[nH]c2c1,0,0.3035997,9385 -2039,Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1,0,0.13038819,20743 -2041,CCNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1,0,0.47321102,3612 -2051,Cc1ccc(OCCCSc2ncccn2)cc1C,0,0.2671225,11354 -2078,Cc1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.15712428,18912 -2080,CCC(NC(=O)C1CCC1)c1ccc(C)cc1,0,0.23898111,13095 -2085,O=C(c1csc2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1,0,0.3422839,7619 -2109,COc1ccc(NC(=O)C2CCCO2)cc1,0,0.23862761,13121 -2163,CCOc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.29386324,9883 -2177,COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1OC,0,0.29397428,9877 -2210,Cc1ccc(-c2nnc(N)s2)cc1,0,0.27002528,11193 -2217,Cc1ccc(SCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.10643879,22056 -2245,CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2026558,15595 -2261,Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.17105086,17852 -2263,COc1cccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)c1,0,0.08991444,22771 -2286,Cc1cc(SCCC(=O)O)nc2c(C)cccc12,0,0.2410309,12980 -2295,Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1,0,0.24822521,12508 -2359,CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.2439973,12780 -2360,COc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.74428535,488 -2367,CCCCOc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.3416944,7650 -2391,CCOc1ccccc1C(=O)NC(CO)C(=O)O,0,0.11696852,21519 -2392,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.21087132,15008 -2405,Cc1cc(C)c(NC(=O)CCCC(=O)O)c(Cl)c1,0,0.1613704,18618 -2417,O=C(O)C1CC=CCC1C(=O)c1ccccc1,0,0.1740976,17639 -2424,CCOC(=O)CSc1nnc(NCC(=O)OC)c(=O)[nH]1,0,0.06985811,23340 -2430,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SC)o2)cc1,0,0.16309531,18478 -2437,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4OC)o3)c(=O)oc2cc1O,1,0.902567,62 -2441,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1,0,0.322553,8478 -2457,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.22352931,14127 -2469,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.41767812,4996 -2485,COc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.42212957,4876 -2486,CN(C)c1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-],0,0.36254963,6848 -2514,CC(C)CCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.20629634,15324 -2521,Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1,0,0.14616618,19659 -2524,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,0,0.18073636,17155 -2530,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O,0,0.25340766,12171 -2535,Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(=O)[nH]c12,0,0.6390506,1181 -2575,CCn1nnnc1SCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.18344404,16985 -2579,COc1cc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc(OC)c1,0,0.115180135,21616 -2595,Cc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.09092412,22736 -2599,COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1,0,0.30308077,9408 -2602,CC(C)(C)CC(=O)Nc1nnc(C(F)(F)F)s1,0,0.18855952,16597 -2617,COc1ccc(/C=N/Nc2nonc2N)cc1OC,0,0.37023404,6563 -2667,Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.12924922,20800 -2673,CCCCC(=O)NC(=S)NNC(=O)CC,0,0.26623613,11404 -2688,CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24970569,12413 -2714,CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22156432,14256 -2761,CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(C)cc1,0,0.16450422,18364 -2789,CCCn1c(SCC(=O)N2c3ccccc3CC2C)nnc1-c1ccco1,0,0.13746111,20266 -2797,CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],0,0.16955175,17977 -2807,Cc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.1844249,16911 -2815,CCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1126077,21764 -2822,COc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.31312615,8927 -2850,CCCCC(=O)NNC(=S)NC(=O)CCC,0,0.2671274,11353 -2873,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,0,0.16410115,18397 -2876,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)cc1,0,0.3404196,7699 -2881,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.08652111,22892 -2890,COC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1,0,0.23371981,13423 -2896,CCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1,1,0.38416198,6042 -2961,CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cccnc21,0,0.20456368,15467 -2990,CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1,0,0.38243112,6107 -3004,NC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1,0,0.08975162,22776 -3012,CC(C)(C)NC(=O)COC(=O)c1nsc(Cl)c1Cl,0,0.11035254,21880 -3025,COc1ccc2nc(-c3ccc(N)cc3)[nH]c2c1,0,0.63994765,1174 -3030,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1,0,0.19312051,16254 -3073,O=C(NCc1cccs1)Nc1cccc(Cl)c1,0,0.21392664,14785 -3088,COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1,0,0.14196382,19937 -3093,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)no1,0,0.07733875,23170 -3098,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C)cc1OC,0,0.10622303,22071 -3140,Cc1cccc(C(=O)Nc2ccccc2N2CCN(c3ccc(F)cc3)CC2)c1,0,0.3949984,5657 -3160,CN1CCN(C(=O)c2ccccc2NC(=O)C(C)(C)C)CC1,0,0.20324221,15545 -3186,Cc1ccc(-c2nnn(CCC(=O)NC(C)(C)C)n2)cc1,0,0.09088606,22737 -3200,CCN(CC)C(=O)C1CC(=O)OC12CCCCC2,0,0.21418406,14768 -3217,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.096763626,22494 -3240,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)no1,0,0.1701784,17929 -3250,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccc(F)cc1)C(C)C,0,0.2530081,12190 -3273,CC(C)CCn1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,0,0.053338006,23630 -3317,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.31842092,8668 -3326,COc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.36368984,6807 -3330,CCCCN(C)C(=O)CCCc1c[nH]c2ccccc12,0,0.16239192,18528 -3332,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.15648106,18968 -3334,O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.23373161,13420 -3338,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1F)C(C)C,0,0.19849497,15872 -3365,CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.24136873,12955 -3377,COc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.3442709,7524 -3427,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)c(C)c1,0,0.23754714,13181 -3441,CC(C)C(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.11619194,21557 -3446,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.13678682,20328 -3447,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccc(F)cc1,0,0.22180425,14241 -3472,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.17448455,17608 -3530,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1,0,0.10584027,22090 -3533,O=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl,0,0.7951075,282 -3542,CCOc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.18635803,16774 -3544,COc1cccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1,0,0.436788,4475 -3545,COc1ccc(-c2csc(C)n2)cc1,0,0.30937725,9099 -3553,Cc1ccc(C)c(NC2=NCC(=O)N2C2CCCCC2)c1,0,0.2847599,10391 -3559,O=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2,0,0.22041345,14350 -3597,CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C,0,0.14709897,19596 -3604,CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.12638874,20983 -3607,CCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.06262708,23502 -3622,COC(=O)c1oc2ccc(Cl)cc2c1-n1cccc1,0,0.5153145,2764 -3626,CC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.16191283,18567 -3649,COCCNC(=O)C(OC(=O)c1cc2oc(C)cc2n1C)C(C)C,0,0.12899442,20820 -3680,CCNc1nc(OCCNC(C)=O)nc(N(C)C)n1,0,0.31716225,8731 -3721,Cc1ccc(C)n1NC(=O)c1ccccc1,0,0.26346913,11579 -3723,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1,0,0.28458086,10405 -3727,CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O,0,0.24160671,12937 -3737,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.16356349,18441 -3738,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.19220258,16329 -3751,CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3cc(C)on3)nc21,0,0.39675182,5603 -3757,CCn1c(COc2ccccc2C)nc2ccccc21,0,0.46908838,3706 -3782,CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.3092078,9111 -3804,O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.23052183,13641 -3805,CCOC(=O)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.19762291,15933 -3826,CCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.37974218,6208 -3827,Cc1ccccc1OCCn1cnc2c(N)ncnc21,0,0.38134798,6142 -3838,CC(CC(=O)NCc1cccnc1)c1ccccc1,0,0.19088003,16432 -3847,Cc1nc(N2CCC(C)CC2)c2nnn(Cc3ccccc3)c2n1,0,0.20455992,15468 -3860,COc1ccccc1-c1ccc(Nc2cccc(C(F)(F)F)c2)nn1,0,0.49587685,3145 -3861,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(F)cc1,0,0.41915333,4956 -3862,C=CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.5952069,1652 -3866,COc1ccc(C2(NC(C)=O)CCN(C(=O)c3cccs3)CC2)cc1,0,0.22670017,13910 -3905,CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=O)NCc3ccccc3)cc2c1,0,0.2772708,10775 -3942,COc1cccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)c1,0,0.18921712,16552 -3945,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1,0,0.34329298,7573 -3946,CCOc1ccc(NC(=O)CSCC(=O)O)cc1,0,0.063596606,23479 -3948,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccccc2)S(C)(=O)=O)CC1,0,0.25793558,11872 -3961,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)CCO,0,0.3689601,6619 -3968,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.3354847,7921 -3973,Cc1cc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(=O)[nH]c2cc1C,0,0.69490564,782 -4003,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,0,0.2723325,11064 -4016,O=S(=O)(NCc1cccnc1)c1ccccc1,0,0.21662274,14597 -4018,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccccc1Cl,0,0.13588835,20377 -4033,COc1ccccc1CC(=O)Nc1ccccc1C(=O)O,0,0.09678995,22489 -4034,CC(C(=O)O)c1n[nH]c(=O)c2ccccc12,0,0.2529937,12191 -4038,CCC(C)Sc1nc2ccccc2n1CC(=O)O,0,0.16320354,18474 -4049,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1,0,0.5263455,2581 -4057,Cc1ccccc1C(=O)N1CCC(C(=O)O)CC1,0,0.14942145,19458 -4064,CCc1nccn1S(=O)(=O)c1cc(C)c(OC)cc1C,0,0.3327314,8049 -4075,CCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br,0,0.30137217,9489 -4082,CCOc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(OCC)cc1-n1cnnn1,0,0.26887602,11248 -4099,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1,0,0.13489527,20444 -4113,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.2866282,10277 -4115,CCN(CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)NC1CCCCC1,0,0.28556785,10342 -4126,CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1,0,0.19585706,16041 -4127,Cc1sc2nc(C)n(/N=C/c3ccccc3O)c(=O)c2c1C,0,0.6217708,1346 -4155,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccccc2)CC1,0,0.28165734,10550 -4157,CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.36928824,6609 -4165,CCOc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1,0,0.6398352,1176 -4185,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)CC2CCCO2)cc1,0,0.15985854,18718 -4234,O=C(O)c1ccc(-c2cccc(Cl)c2)o1,0,0.17614536,17491 -4247,O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1)N1CCCC1,0,0.2789231,10682 -4249,Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1,0,0.53476214,2468 -4250,O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.25863644,11837 -4260,COc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC,0,0.06943226,23346 -4270,O=C(O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.07831405,23145 -4281,N#CC(c1ccc(O)cc1)N1CCOCC1,0,0.2836516,10454 -4284,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1,0,0.1323556,20620 -4286,NCCN=C1NS(=O)(=O)c2ccccc21,0,0.14086081,20019 -4287,COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.44832388,4186 -4298,Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N3CCOCC3)c(=O)[nH]c12,0,0.14343172,19850 -4310,CC(Cn1cnc2ccccc21)C(=O)O,0,0.25971124,11769 -4313,CCC(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.15057579,19378 -4338,CC1CCc2c(sc3nn[nH]c(=O)c23)C1,0,0.300949,9515 -4359,Cn1c(SCCC(=O)O)nnc1-c1ccncc1,0,0.11660408,21534 -4364,COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.19110386,16407 -4369,CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(C)(=O)=O,0,0.16884391,18036 -4397,CCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O,0,0.90788245,54 -4413,O=C(O)CC(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCO1,0,0.14776929,19559 -4423,Cc1ccc(Cl)cc1N1CCN(S(C)(=O)=O)CC1,0,0.2298937,13688 -4447,Cc1ccc2nc(C(=O)O)c(C(=O)O)nc2c1,0,0.20693235,15285 -4448,CN(c1ccc(C(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.16012268,18704 -4482,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC,0,0.21867415,14460 -4483,NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1,0,0.7074013,699 -4519,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.3443293,7522 -4553,Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.46219453,3845 -4557,CCCc1nc2c(nnn2Cc2ccccc2F)c(=O)[nH]1,0,0.11788924,21463 -4590,Cc1ccc2[nH]c(-c3ccccc3)c(CN(C)C)c(=O)c2c1,0,0.69895065,754 -4596,C=CCN(CC=C)Cc1c(C)[nH]c2ccc(C(=O)OCC)cc2c1=O,0,0.44290882,4306 -4601,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.17271423,17725 -4619,NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.17460738,17595 -4624,CCN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.24224679,12889 -4629,CC1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.13791992,20230 -4633,CCOC(=O)Cc1csc(NS(C)(=O)=O)n1,0,0.14236721,19917 -4638,CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17909546,17276 -4639,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.24946204,12429 -4647,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,0,0.16408327,18399 -4663,CCN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.07076646,23313 -4670,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.22853075,13781 -4674,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.16344945,18448 -4680,CN=C1SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C,0,0.07450272,23241 -4687,Cc1ccc(C)c(S(=O)(=O)NCCOc2nc(NC(C)C)nc(NC(C)C)n2)c1,0,0.40278897,5413 -4710,CN(C)S(=O)(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.16572997,18277 -4725,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.14371988,19824 -4738,O=C(O)Cn1cnc2ccccc2c1=O,0,0.17239648,17754 -4762,CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.2756674,10856 -4766,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21,0,0.23105921,13599 -4769,COc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1,0,0.3421232,7625 -4836,Cc1[nH]c2ccc(C(=O)O)cc2c1C,1,0.2062404,15332 -4841,Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1,0,0.15379953,19180 -4857,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.15167435,19319 -4873,O=C(Nc1cccc(O)c1)N1CCOCC1,0,0.19356439,16212 -4880,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22455351,14056 -4883,O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)c1ccc(Cl)cc1,0,0.2635032,11576 -4884,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1Cl,0,0.23441179,13377 -4885,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.08215111,23022 -4887,CS(=O)(=O)N(CC(N)=O)c1cccc(Br)c1,0,0.17333141,17680 -4920,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.062442847,23507 -4930,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCC(C)CC1,0,0.28568256,10333 -4942,CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,0,0.15202074,19298 -4947,CCN(CC)C(=O)C(Sc1ccccc1)c1ccccc1,0,0.3476308,7358 -4951,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.18768373,16677 -4959,CC1(C)CC(=O)C=C(NCCN2CCNCC2)C1,0,0.16558683,18285 -4960,O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.34680554,7395 -4963,CCOC(=O)c1ccc(NC(=O)CCOc2ccc(C)cc2)cc1,0,0.22127898,14281 -4983,CCCOc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.53059566,2527 -4994,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccccc1O,0,0.5907462,1705 -5009,O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12,0,0.053933524,23624 -5030,O=C(O)c1cccc(NCc2cccnc2)c1,0,0.11568584,21588 -5032,CC(=O)Nc1ccc2[nH]c(C)cc(=O)c2c1,0,0.38732025,5923 -5050,O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1nc2ccccc2s1,0,0.17627056,17484 -5054,O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1,0,0.09369995,22600 -5068,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.20865531,15168 -5069,Cc1ccccc1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.46326107,3824 -5104,CC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1,0,0.2427521,12855 -5116,CCOc1ccc(C(O)c2nccn2C)cc1,0,0.3186533,8658 -5143,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1,0,0.21480611,14730 -5178,COc1ccc(OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1,0,0.49251464,3201 -5182,CCOC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1,0,0.46020785,3881 -5211,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12,0,0.3565616,7044 -5223,COc1ccc(OCc2nc(N)nc(Nc3ccccc3OC)n2)cc1,0,0.47657737,3543 -5237,Cn1c(C(=O)Nc2ccccc2)cc2sccc21,0,0.22397123,14099 -5241,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)o2)c(OC)c1,0,0.11802182,21457 -5247,Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.5910157,1700 -5249,CCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.23736848,13196 -5252,O=C(Nc1ccccc1)N1CCOCC1,0,0.20492332,15436 -5260,O=[N+]([O-])c1cnccc1Nc1ccccc1,0,0.38896105,5870 -5279,CCOc1ccc(NCCC#N)cc1,0,0.31815445,8685 -5292,CCC(=O)Nc1nnc(C(C)(C)C)s1,0,0.2268551,13898 -5295,OCCNc1nc2ccccc2[nH]1,0,0.40086544,5466 -5318,COC(=O)c1cc2ccccc2oc1=O,0,0.272033,11082 -5350,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1,0,0.24636158,12619 -5353,CCCCNC(=O)C1CCN(Cc2ccccn2)CC1,0,0.17039168,17918 -5384,CCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1,0,0.20079844,15734 -5385,CCOC(=O)/C=C1\NC(C)(C)Cc2cc(OC)c(OC)cc21,0,0.38818482,5901 -5414,CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.2345189,13369 -5416,Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1,0,0.19038454,16474 -5422,Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.11761119,21481 -5442,CCC1CC(CSc2ncn[nH]2)OC1=O,0,0.13165623,20660 -5451,Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.18999568,16506 -5475,Cc1cc(C)n(CC(O)COc2ccccc2)n1,0,0.1814065,17115 -5485,O=C(NNC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1,0,0.24848673,12496 -5487,CCNc1nc(NC(C)C)nc(OCCOC(=O)c2ccccc2)n1,0,0.25090703,12334 -5493,COc1ccc(C(=O)NCc2cccnc2)cc1,0,0.22420779,14080 -5495,O=C(N/C(=C/c1cccs1)C(=O)N1CCCCCC1)c1ccccc1,0,0.13494025,20442 -5503,COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1OC,0,0.22658296,13916 -5507,COc1ccc(OCC(O)CN2CCCCCC2)cc1,0,0.12577029,21016 -5509,COc1ccc(/C=N/c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1,0,0.6319144,1238 -5518,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC,0,0.3839036,6052 -5519,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(C)cc1,0,0.4374575,4454 -5523,CC1C(=NO)C(C)C(c2ccccc2)NC1c1ccccc1,0,0.32234964,8493 -5525,N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1,0,0.34696388,7387 -5529,Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1,0,0.3084152,9150 -5541,COc1ccccc1OCCc1nnc(N)s1,0,0.19906801,15838 -5551,O=C(CSc1nc2ccccc2s1)N1CCCCC1,0,0.19530809,16082 -5553,Clc1ccc(CSc2nnc(CNc3cccc(Cl)c3)o2)cc1,0,0.22969614,13698 -5555,O=C(CN1CCCCC1)Nc1ccccc1-c1ccccc1,0,0.2802028,10630 -5560,Cc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.16257279,18515 -5584,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.13391729,20512 -5587,S=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1,0,0.19099341,16414 -5608,O=C(Nc1ccccn1)C1COc2ccccc2O1,0,0.25920033,11791 -5610,N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N,0,0.5473897,2273 -5611,CCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1,0,0.14006463,20065 -5622,Cc1c(N=Cc2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.5794958,1852 -5641,CCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.38085476,6159 -5664,COc1cc(Nc2ccc(C)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],0,0.6273375,1291 -5677,CCOC(=O)c1cnn(Cc2ccccc2)c1N,0,0.7143051,665 -5696,COc1ccc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.21835662,14482 -5700,COc1ccc(C(=O)Nc2cccnc2)cc1,0,0.27249986,11053 -5701,CCCCCCCCc1nnc(NC(=O)c2ccco2)s1,0,0.23373075,13421 -5703,Cc1cc(NC(=O)c2ccco2)no1,0,0.21761213,14537 -5704,CCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1,0,0.38887075,5873 -5714,CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1,0,0.27483246,10897 -5717,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(SC2=NCCS2)n1,0,0.679525,873 -5718,O=C(c1ccco1)N1CCN(C(=O)c2cccs2)CC1,1,0.18995254,16510 -5742,COc1cc(/C=N\Nc2nc3ccccc3o2)cc(OC)c1OC,0,0.8254206,201 -5754,CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12,0,0.5854059,1762 -5762,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1,0,0.42477852,4794 -5769,O=C(CSC1=NCCS1)Nc1nc2ccccc2s1,0,0.19181669,16356 -5771,COc1nc(Nc2ccc(C(C)C)cc2)nc(OC)n1,0,0.485009,3368 -5777,COc1ccc(C(C)NC(=O)c2ccccc2)cc1,0,0.2896343,10119 -5788,COc1ccccc1CNc1cc(C)ccc1C,0,0.26755956,11323 -5792,O=C(NCc1ccccc1)c1ccc2nccnc2c1,0,0.2567507,11951 -5807,CN(C)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.42956948,4668 -5828,CCOC(=O)C1(CCC(C)C)CC(CSc2nc3ccccc3[nH]2)OC1=O,0,0.15738353,18895 -5832,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,0,0.1945898,16136 -5863,Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1,0,0.36357048,6812 -5871,COc1ccc(CCNc2ccc(C)cc2)cc1,0,0.44187257,4335 -5872,Cc1cccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.13771893,20245 -5883,CCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.2375451,13182 -5886,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O,1,0.6350329,1207 -5902,CCOc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.6124721,1448 -5905,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)c2snc(C(N)=O)c2N)c1,0,0.36347082,6813 -5936,Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.36778268,6660 -5950,COc1ccc(C(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1OC,0,0.32127953,8533 -5960,Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1,0,0.6860978,833 -5970,Nc1nnc(CCOc2ccc(Cl)cc2)s1,0,0.2414021,12952 -6006,Cc1cc(C)n(C2CC(=O)N(c3ccccc3)C2=O)n1,0,0.2927162,9937 -6007,NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.49934128,3080 -6054,CCOC(=O)c1c(NC(C)=O)sc2c(OC(C)=O)cccc12,0,0.41179729,5157 -6064,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1ccco1,0,0.39683577,5601 -6071,CCN=C1SC(C(=O)Nc2ccccc2)CC(=O)N1CC,0,0.08432005,22956 -6074,Cc1ccc(-c2cc(N)n[nH]2)cc1,0,0.33543655,7926 -6095,CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.24889743,12464 -6097,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1,0,0.30519363,9305 -6127,CCN(CC)C(=O)c1sc(NC(=O)Cc2ccccc2)c(C#N)c1C,0,0.17663394,17461 -6138,Cc1c(NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.25490558,12064 -6147,COc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12,0,0.36804685,6647 -6162,COc1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,0,0.509521,2878 -6171,O=[N+]([O-])c1ccc(Cl)cc1Sc1cccc2cccnc12,0,0.8221469,207 -6177,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2Cl)NC(=O)N1,0,0.19213074,16337 -6179,O=C(CSc1nnnn1-c1ccccc1)NCc1ccco1,0,0.19244489,16310 -6183,COc1ccc(C(=O)NCCN2CCOCC2)cc1OC,0,0.17489687,17585 -6199,CC(C)NC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.40396944,5383 -6201,N#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1,0,0.3116636,8999 -6202,CCOc1ccccc1NC(=O)c1cccnc1,0,0.30143815,9486 -6212,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nc3ccccc3[nH]2)nc1C,0,0.25161305,12277 -6218,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccc(Cl)cc2)c1C#N,0,0.2951255,9817 -6228,CCOC(=O)CSc1nnc(-c2ccccc2)o1,0,0.16103481,18643 -6231,CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.1945126,16141 -6235,CCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.1750583,17572 -6243,CCn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.3130191,8930 -6245,O=C(CCC(=O)Nc1ccccc1)NCCO,0,0.10505227,22136 -6247,COc1ccc(CC(=O)N2CCOCC2)cc1,0,0.13605772,20363 -6265,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(Br)cc1,0,0.4199969,4928 -6285,CCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1OCC,0,0.2033737,15531 -6305,Cc1ccc(C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1,0,0.4133821,5111 -6306,COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC,0,0.11620474,21556 -6334,Cc1nc2ccc(Cc3ccc4nc(C)[nH]c4c3)cc2[nH]1,0,0.63400275,1217 -6340,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O,0,0.14663747,19632 -6372,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1,0,0.16280827,18492 -6398,COc1cc(OC)cc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.1508412,19362 -6407,CCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1,0,0.07445117,23242 -6416,c1ccc(NCc2cccnc2)cc1,0,0.258436,11848 -6428,N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2,0,0.5381811,2419 -6437,COc1cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc(OC)c1OC,0,0.46952623,3693 -6449,Cc1cccc(C)c1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.25317824,12182 -6478,CCOc1ccc(C(=S)N2CCOCC2)cc1OC,0,0.18009235,17208 -6490,CCN1C(=O)c2cccc3c(NC(=O)c4ccccc4)ccc1c23,0,0.5995237,1597 -6508,Cc1cc(OCC(C)C)ccc1/C(O)=C1/C(=O)C(=O)N(Cc2cccnc2)C1c1ccncc1,0,0.16652358,18211 -6525,COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1,0,0.3146962,8858 -6535,CC(C)Oc1ccc(C2CC(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1,0,0.4520982,4060 -6567,Cc1ccc(-c2nnc(CSc3nc(C(C)C)nc4sc(C)c(C)c34)o2)cc1,0,0.21615243,14634 -6585,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(N)=O)cc1,0,0.20450754,15472 -6601,CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)CC)c2cccn2C)cc1,0,0.35136163,7228 -6604,CC(C(=O)N1CCCc2ccccc21)N1C(=O)c2ccccc2C1=O,0,0.3409497,7679 -6608,Cc1cc(C)c(C#N)c(SCc2ccccc2)n1,0,0.45711306,3955 -6621,CCOc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1,0,0.40306398,5406 -6640,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.3454658,7460 -6659,CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.20590165,15359 -6673,CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccccc2)n1,0,0.3203895,8573 -6697,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)CCC1=O,0,0.3737974,6421 -6698,Cc1ccc(/C=N/NC(=O)CC2N=C(Cc3ccccc3)NNC2=O)cc1,0,0.5068006,2930 -6725,CCOc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)cc1,0,0.6499429,1099 -6733,CC(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.104709245,22157 -6802,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)cc1,0,0.21490408,14718 -6836,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.25546432,12027 -6839,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2,0,0.5216897,2664 -6843,COC(=O)CCC(NC(=O)c1cc(C)oc1C)C(=O)OC,0,0.13677189,20331 -6851,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1,0,0.32379308,8420 -6901,N#Cc1cn(CCCOc2ccccc2)c2ccccc12,0,0.45691875,3959 -6908,CCc1nnc(NC(=O)C=C(C)C)s1,0,0.24741857,12557 -6953,COc1ccccc1CC(=O)N1CCN(c2ccccn2)CC1,0,0.18544455,16842 -6968,CCOc1cc(C(C#N)N2CCCCC2)ccc1OC,0,0.25668404,11959 -6969,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,0,0.30785042,9184 -7020,CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc1,0,0.23312555,13458 -7053,CC(C)OCCCNCc1cccs1,0,0.22935435,13717 -7056,O=C(NCC1CCCO1)c1cccc(F)c1,0,0.21262372,14876 -7062,Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C,0,0.16020161,18700 -7070,COC(=O)CNc1ccc2c(c1)OCO2,0,0.2144936,14751 -7071,COc1cccc(CNC(=O)C(=O)NCC2CCCO2)c1,0,0.23596886,13289 -7084,CCC(=O)NCCc1nc2ccccc2n1Cc1ccccc1,0,0.19099244,16415 -7089,COCCNC(=O)C(=O)NCCN1CCOCC1,0,0.1667053,18196 -7093,N/C(=N\OC(=O)c1ccccc1Cl)c1cccnc1,0,0.2923783,9960 -7109,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1nc2ncccn2n1,0,0.481446,3427 -7110,CCC1(CC)C(=O)NN(c2ccccc2)C1=O,0,0.25189337,12263 -7116,CCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)NCc1ccco1,0,0.08750993,22859 -7130,Cc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1,0,0.15061572,19375 -7152,Cc1nc2ccc(NC(=O)NCCCO)cc2s1,0,0.14592099,19677 -7162,Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.29085788,10053 -7163,CCOc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.15004556,19420 -7165,N#Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.3563382,7051 -7183,S=c1[nH]nc(-c2cnccn2)n1-c1ccccc1,0,0.20979165,15099 -7223,COC(=O)CCC(=O)c1oc2ccc(OC)cc2c1N,0,0.20372342,15508 -7229,CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1,0,0.2804867,10614 -7243,N#CCCn1c(C2CCCCC2)nc2ccccc21,0,0.25077644,12345 -7267,Cc1cc(NC(=O)Nc2ccc(F)cc2)no1,0,0.2848475,10389 -7272,Cn1c(=O)c2[nH]c(CN3CCN(Cc4ccccc4)CC3)nc2n(C)c1=O,0,0.14351271,19843 -7275,O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1,0,0.24592546,12654 -7289,COc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12,0,0.26305774,11597 -7317,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1,0,0.24163538,12933 -7319,c1ccc2c(c1)nc1n2CCN1,0,0.22584666,13973 -7325,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccco1,0,0.4159236,5052 -7340,O=C(CSCc1c(Cl)cccc1Cl)NCc1ccco1,0,0.1487579,19492 -7362,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,0,0.41280392,5127 -7366,COc1ccc(C2NC(=O)CS2)cc1,0,0.21402062,14780 -7384,CCC(C)(C)n1nnnc1CN1CCC(NC(=O)c2ccc(Br)cc2)CC1,0,0.14141561,19977 -7422,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,1,0.40144974,5451 -7427,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.15133837,19334 -7466,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.14289515,19882 -7467,Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)cc1,0,0.2008562,15726 -7471,CCOc1nc(Nc2ccc(OC)cc2)nc(OCC)n1,0,0.4963954,3136 -7510,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C,0,0.5521122,2176 -7520,Cc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1,0,0.44943506,4143 -7545,C/C=C/C(=O)Nc1nnc(C(C)C)s1,0,0.38928074,5856 -7555,O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)NCc1ccc(F)cc1,0,0.22298442,14172 -7561,COc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccco1,0,0.31272098,8945 -7576,COC(=O)c1cc(-c2ccccc2)on1,0,0.29909492,9611 -7582,Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1,0,0.10366649,22199 -7585,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc1,0,0.56033576,2071 -7588,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1,0,0.15652567,18963 -7606,COc1ccc(Nc2nc(N)nc(COc3ccc(OC)cc3)n2)cc1,0,0.49251464,3202 -7626,O=Cc1ccc(N2CCCC2)c(F)c1,0,0.32080123,8560 -7634,O=C(NCC1CCCO1)Nc1ccccc1,0,0.22111568,14291 -7647,CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2,0,0.21087904,15007 -7651,CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.6630281,991 -7653,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.38014093,6187 -7660,CCn1nnc(NC(=O)c2cccnc2Cl)n1,0,0.27834654,10718 -7678,Cc1ccc(Nc2nc(N)nc(CSc3nc(C)cc(C)n3)n2)cc1,0,0.38383666,6054 -7684,O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1,0,0.27327743,11013 -7692,COc1ccccc1NC(=O)c1cccnc1,0,0.27097663,11144 -7716,CCNc1nc(NC(C)(C)C)nc(N2CCCC2)n1,0,0.35321346,7156 -7718,CCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.22591926,13966 -7728,Cc1cccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c1,0,0.20692025,15286 -7733,COCC(=O)Nc1nc2ccccc2s1,0,0.2275013,13849 -7753,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.25374565,12144 -7778,CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1,0,0.21157041,14955 -7789,COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1,0,0.30192757,9462 -7801,O=C1CCC(C(=O)Nc2ccccc2)N1,0,0.21854995,14470 -7806,CC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.20755115,15234 -7808,O=C(c1cccc(F)c1F)N1CCCC1,0,0.15473944,19107 -7817,COCC(=O)N1CCCN(c2nc3c(C)cccc3cc2C#N)CC1,0,0.3589695,6971 -7849,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)c1,0,0.116584614,21535 -7859,O=C(c1ccccc1)n1nnc2ccccc21,0,0.21015798,15068 -7860,CC(C)C(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.23992558,13039 -7866,O=C(c1ccccc1)N1CCC(O)(c2cccnc2)CC1,0,0.22696337,13886 -7869,C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccccc1C,0,0.7339765,548 -7871,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.1642687,18381 -7873,Cc1cccc(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1,0,0.2500324,12385 -7903,CCOc1ccccc1C(=O)N1CCOCC1,0,0.22569081,13980 -7909,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.28346893,10466 -7921,Cc1cc(Cl)ccc1OCCCC(=O)NCC1CCCO1,0,0.16784434,18118 -7943,CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21,0,0.27504715,10883 -7946,Cc1cccc(Cc2cnc(NC(=O)c3ccc(C)o3)s2)c1,0,0.47118613,3661 -7994,O=C(NCc1ccccn1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.45136473,4084 -8000,Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.144356,19781 -8028,CCOC(=O)c1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.15333754,19212 -8029,Cc1ccccc1OCCCn1c(=O)sc2ccccc21,0,0.42506617,4788 -8058,Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1C,0,0.2563728,11981 -8063,FC(F)(F)c1cc(-c2ccccc2)nc(N2CCOCC2)n1,0,0.3570019,7027 -8067,COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1,0,0.26087338,11699 -8086,Cc1ccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)cc1,0,0.24390797,12785 -8089,CC(C)n1nnnc1SCC(=O)NCCc1ccccc1,0,0.12047621,21319 -8113,O=C(CSc1nnnn1C1CCCC1)Nc1ccc(F)cc1,0,0.13206024,20637 -8148,Cc1ccc2c(c1)c1c(n2C)-c2[nH]ncc2CC1,0,0.6597915,1020 -8157,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1,0,0.43309283,4568 -8163,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,0,0.40596747,5313 -8171,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/n1c(C)nc2ccccc2c1=O,0,0.6265,1297 -8175,Cc1cc(C)cc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.15668818,18942 -8179,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Br)cc1,0,0.46285784,3832 -8182,CCOCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.32792267,8241 -8197,O=C(c1ccccc1)N1CCN(C(=O)c2ccncc2)CC1,0,0.22012527,14363 -8207,CCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2,0,0.41291225,5123 -8211,CCOCCCNC(=O)CCSc1ccc(C)cc1,0,0.16980559,17962 -8242,Cc1ccc(-c2cc(=O)[nH]c3ccccc23)cc1,0,0.42088547,4903 -8263,COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-],0,0.5703556,1953 -8269,COC(=O)c1ccc(Oc2ccc3nncn3n2)cc1,0,0.17089997,17871 -8273,CCOC(=O)COc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O,0,0.30752924,9198 -8292,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OC(=O)c2ccccc21,0,0.85605115,134 -8299,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCCCC1,0,0.11034302,21881 -8303,CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.3340918,7989 -8367,O=C(Nc1ccccc1C(=O)O)c1cccc(F)c1,0,0.10625736,22069 -8371,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,0,0.39971775,5505 -8377,CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.52688473,2576 -8415,Cc1ccsc1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.30588463,9264 -8438,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc3ccccc23)CC1,0,0.44076872,4363 -8439,Cc1ccc(SCCC(=O)NC(C)C)cc1,0,0.2205409,14343 -8462,O=S(=O)(N/N=C1/CCCc2ccccc21)c1ccc(Br)cc1,0,0.55416924,2144 -8487,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)=C(O)C1,0,0.073274106,23260 -8490,CCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S,0,0.47235164,3629 -8504,CCc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C,0,0.49415854,3181 -8511,N#CCSc1nnc(CNc2ccc(F)cc2)o1,0,0.14886159,19486 -8539,CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.14693682,19608 -8543,CC/C(C)=N\N=C\c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12,0,0.61915886,1378 -8545,CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1O,0,0.70397186,719 -8551,COc1ccc2c(c1)c(=O)cc(-c1ccccc1)n2C,0,0.5537635,2148 -8557,CC(Oc1cccc2c1OC(C)(C)C2)C(=O)O,0,0.2635107,11573 -8570,CC(C)CSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.2733822,11001 -8576,CSCCC(NC(=O)OCc1ccccc1)C(=O)O,0,0.15102232,19354 -8577,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1Cl,0,0.18285497,17019 -8610,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C(=O)c2ccc(OC)cc2)cc1,0,0.5825457,1804 -8622,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.118883476,21412 -8650,CCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.40281144,5412 -8659,CCNS(=O)(=O)c1ccc(C)c(-n2cnnn2)c1C,0,0.2146539,14739 -8670,CC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.35032824,7270 -8688,COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)OC)[C@@H]1NC(=O)OC,0,0.11327172,21725 -8693,COc1ccc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.30958793,9093 -8702,Cn1c(=O)c(-c2ccccc2)nc2ccccc21,0,0.51314414,2806 -8716,CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1,0,0.26580006,11437 -8730,CCc1c(C(=O)N/N=C/c2ccc(C)o2)csc1C,0,0.61407137,1432 -8731,CN(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.26313215,11595 -8744,CCN1C(=O)/C(=C\N(C)C)c2ccccc21,0,0.31828722,8679 -8752,CCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1,0,0.39073166,5794 -8771,CCCCCCCC(=O)N/N=C(\C)c1cccnc1,0,0.2707999,11154 -8787,Nc1nc(SCc2ccccc2Cl)[nH]c(=O)c1-c1ccccc1,0,0.2752715,10873 -8803,COc1cc(OC)c(OC)cc1NC(=O)CC1COc2ccccc2O1,0,0.32116586,8538 -8804,CC(=O)Nc1c(Br)cc(N2C(=O)CCC2=O)cc1Br,0,0.13147278,20672 -8807,Cc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1C,0,0.29242644,9956 -8820,COc1ccc(Nc2c(C)cccc2C)cc1,0,0.529859,2536 -8885,N=C1C(=O)OCC1c1cc(Cl)ccc1NC(=O)Nc1ccccc1,0,0.49678674,3129 -8906,CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N,0,0.3764788,6313 -8924,CCOC(=O)/C(=C\OCCOc1ccc(Cl)cc1Cl)c1ccccc1,0,0.6160426,1411 -8935,O=C1CC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,0,0.27069628,11160 -8939,O=C(Cn1cnc2ccccc2c1=O)c1ccccc1,0,0.2871525,10248 -8948,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc(C)c2)C1,0,0.2815628,10557 -8950,Cc1ccccc1C(=O)Nc1cccc(C#N)c1,0,0.18880945,16578 -8960,COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1,0,0.61950684,1373 -8961,COc1cc(OC)cc(C(=O)Nc2c(F)cccc2F)c1,0,0.37499285,6368 -9007,COC(=O)c1nc2ccccc2s1,0,0.29556593,9794 -9009,CC(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.41925192,4950 -9036,CC(C)(C)C(=O)NCCN1CCN(C(=O)C(C)(C)C)CC1,0,0.16842224,18074 -9041,COC(=O)c1ccccc1NC(=O)Cc1ccccc1OC,0,0.22038761,14351 -9057,CCOC(=O)c1c(NC(=O)CC(C)C)sc(C(C)=O)c1C,0,0.19337344,16229 -9113,O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.16976276,17965 -9119,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(Cl)cc3)CC2)cc1,0,0.23929688,13077 -9132,COc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.20002222,15783 -9139,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.16664973,18199 -9145,COC(=O)N[C@H](CC(C)=O)c1ccccc1,0,0.1761095,17495 -9155,O=C(Nc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.4978182,3111 -9203,Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1,0,0.18592124,16802 -9229,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1,0,0.1815265,17105 -9256,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1,0,0.36388588,6798 -9267,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccccc1,0,0.19584644,16044 -9281,COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1,0,0.6950835,780 -9301,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1,0,0.19433066,16157 -9309,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.2233247,14140 -9330,COc1ccc(C(=O)Oc2cc(OC)cc(OC)c2C(C)=O)cc1,0,0.4729664,3617 -9350,NC(=O)C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.2098104,15097 -9352,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.10009237,22345 -9354,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.18939915,16543 -9355,O=C(NCCc1ccccc1)c1ccc(-c2ccccc2Cl)o1,0,0.3722631,6481 -9357,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc23)cc1,1,0.8773558,86 -9367,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1Cl,0,0.5649591,2016 -9379,COc1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.19223803,16325 -9389,COc1ccc(-c2cc(=O)c3cc(OC)ccc3[nH]2)cc1,0,0.773818,373 -9393,CCCCCCNC(=O)c1ccc(Br)o1,0,0.19847396,15873 -9410,COc1ccccc1CNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1,0,0.7263391,592 -9411,O=C(NCc1ccccc1)c1cccc(Br)n1,0,0.25998586,11747 -9440,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.08913731,22798 -9442,C[C@H]1CC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.19791089,15903 -9448,NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.08121553,23052 -9483,Cc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1,0,0.45144358,4081 -9492,COC(=O)/C(=C\Nc1ccc(OC)cc1)NC(=O)c1ccc(Cl)cc1Cl,0,0.4904491,3246 -9498,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(F)cc1F,0,0.11970751,21359 -9526,COc1ccc(Cc2nc(C(=O)Nc3ccc(F)cc3)cs2)cc1,0,0.458201,3929 -9530,Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1Cl,0,0.48578155,3351 -9550,COc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,0,0.41222924,5150 -9564,N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.35636407,7049 -9598,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1,0,0.6046119,1535 -9625,N#C/C(=C\c1cccc(Cl)c1)c1n[nH]c(Cn2cncn2)n1,0,0.3477554,7353 -9627,N#C/C(=C\c1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1,0,0.44353014,4295 -9632,O=C1c2ccccc2C(=O)N1OCc1cccc(Cl)c1,0,0.30307359,9409 -9648,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.14997065,19424 -9664,C/C(=N\OC(=O)c1cccc(Cl)c1)c1sc(C)nc1C,0,0.3077151,9189 -9674,Cc1cc(C(F)(F)F)n2ncc(-c3ccc(F)cc3)c2n1,0,0.5171491,2737 -9698,CC(C)CC(=O)Nc1nc(=S)ss1,0,0.1431015,19871 -9710,CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C,0,0.6818532,860 -9741,CO/N=C/NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.25007832,12381 -9789,O=C(NCCCO)NC12CC3CC(CC(C3)C1)C2,0,0.20160486,15675 -9801,CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)C1Br,0,0.73185486,560 -9816,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.44409937,4277 -9832,CC(C)N1C(=O)NC2(c3ccccc3)N(C)C(=O)N(C)C12c1ccccc1,0,0.43829498,4432 -9842,O=C(CSCc1ccc(Cl)cc1Cl)Nc1nccs1,0,0.21692546,14579 -9851,CC(=O)NC(=O)NC(C)Cc1ccccc1,0,0.14587852,19683 -9858,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)c1,0,0.4888494,3285 -9861,Cc1ccc(CC2CC(=O)N(c3nc4ccccc4n3C)C2=O)cc1,0,0.25379556,12140 -9865,CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2cc(C)ccc21,0,0.20792954,15213 -9881,Clc1ccccc1Sc1cnc2ccccc2n1,0,0.6017034,1577 -9898,CN(C)c1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N,0,0.7236989,607 -9900,Cc1nnsc1C(=O)NNS(=O)(=O)c1ccccc1,0,0.23745719,13187 -9902,Cc1cc(=O)[nH]c(SCc2cccc(F)c2)n1,0,0.18336032,16992 -9977,CCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)c1,0,0.67095506,933 -9981,CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1,0,0.37100852,6529 -10009,CCCC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1,0,0.24227054,12886 -10010,CC1(C)CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1,0,0.7161998,653 -10012,N#C/C(=N\O)c1nc2ccccc2[nH]1,0,0.26900262,11241 -10017,CCC(C)N(NC(C)=O)c1nc(Cl)nc(NC(C)(C)C)n1,0,0.31374016,8902 -10021,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.4715941,3650 -10022,CCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2,0,0.41248628,5136 -10037,CCOC(=O)/C(C#N)=C/C1=C(N2CCCC2)CC(C)(C)OC1,0,0.21616197,14633 -10040,CCOC(=O)c1c(C(=O)OCC)c(C)n(Cc2cc(OC)c(OC)c(OC)c2)c1C,0,0.5814878,1821 -10049,Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1,0,0.3116444,9002 -10079,CCN(C(=O)c1cc2ccccc2oc1=O)c1cccc(C)c1,0,0.42966995,4667 -10091,O=C(/C=C(\c1ccccc1)n1cncn1)c1ccccc1,0,0.434635,4530 -10098,COc1ccc(NC(=O)N2c3ccc(OC)cc3C(C)=CC2(C)C)cc1,0,0.6564422,1048 -10115,Cc1ccn2c(c1)nc(=S)n2C(=O)c1ccco1,0,0.34456623,7503 -10121,C/C(=N\NC(N)=S)C1(C)CCCCC1,0,0.3741874,6403 -10151,COc1ccc(C2=Nc3cc(C)ccc3OC2)cc1,0,0.68163854,862 -10163,C/[N+]([O-])=C\c1coc2ccccc2c1=O,0,0.41843963,4976 -10168,NC(=O)C1(N2CCCCC2)CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1,0,0.2927872,9929 -10175,Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.27425513,10927 -10207,c1ccc(C2=Nc3ccccc3OC2)cc1,0,0.4370323,4468 -10210,COc1ccc(NC(=O)N2CCOCC2)cc1OC,0,0.18724994,16710 -10211,O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1,0,0.16869596,18055 -10220,COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)cc1,0,0.64250636,1143 -10229,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1,0,0.34304443,7582 -10264,CCOC(=O)c1cnc(SC)nc1Sc1ccccc1,0,0.34179088,7641 -10266,Clc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1,0,0.50054884,3046 -10273,COc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1,0,0.4920358,3216 -10281,Nc1nc(-c2ccc(Cl)cc2)cn1N,0,0.36687034,6695 -10285,Cc1nc(N2CCOCC2)c(C#N)c(C)c1Br,0,0.37547848,6348 -10292,Cc1nn(CC#N)c(=O)n1-c1cccc(F)c1,0,0.20157942,15679 -10294,Cc1nn(CC#N)c(=O)n1-c1ccccc1,0,0.2408856,12983 -10303,Cc1ccc(C)c2c1[nH]c1ccccc12,0,0.6632008,989 -10327,O=c1c2ccccc2cnn1-c1ccc(Br)cc1,0,0.5306602,2525 -10349,CS/C(=C\[N+](=O)[O-])Nc1ccccc1,0,0.36084828,6916 -10350,CS/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1,0,0.3406994,7689 -10354,COC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2,0,0.18212532,17066 -10358,O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccccc1,0,0.40851054,5250 -10370,COc1ccc(COC(=O)Nc2cc3c(C(F)(F)F)nn(C)c3s2)cc1,0,0.34439635,7517 -10383,Cn1nc(-c2ccccc2)c(CSc2ccccc2Cl)c1Cl,1,0.5164958,2748 -10405,COC(=O)c1c(N(S(C)(=O)=O)S(C)(=O)=O)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2,0,0.24617188,12631 -10416,CN1OC(CC(=O)O)N(c2ccc(Cl)cc2)C1=O,0,0.20345503,15524 -10420,Cc1ccc(S(=O)(=O)Nc2c3ccccc3nc(=O)n2-c2ccccc2)cc1,0,0.448747,4171 -10435,COC(=O)c1nc(N)sc1-c1ccc(OC)cc1,0,0.2368406,13228 -10436,Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3Cl)s2)cc1,0,0.4593926,3902 -10443,COc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1,0,0.31975093,8602 -10459,COc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1,0,0.6198671,1369 -10473,O=c1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)o1,0,0.3639903,6794 -10484,CC(C)(C)NC(=O)CCC1COc2ccccc2O1,0,0.1773949,17403 -10498,CSc1ccccc1NC(=O)c1cc(C)on1,0,0.31529933,8824 -10510,C=CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.19556122,16064 -10523,Clc1ccc(-c2nnnn2-c2ccc(Cl)c(Cl)c2)cc1Cl,0,0.6847355,843 -10529,Cc1c(OCc2ccc(Cl)cc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.27499866,10887 -10536,C=CCNC(=S)/N=c1/scc(C)n1C,0,0.24404638,12773 -10551,CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1,0,0.6567298,1044 -10557,COC(=O)c1cn(Nc2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12,0,0.226123,13949 -10560,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCCC2)n1,0,0.501319,3030 -10570,O=C(O)c1[nH]c2ccccc2c1-c1ccccc1,0,0.2488546,12468 -10602,O=C(O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1,0,0.26760343,11319 -10615,CC(=O)Nc1ccccc1-c1nn2c(C)csc2nc1=O,0,0.27513742,10877 -10625,CSc1cc(-c2ccccc2)n(Cc2ccccc2Cl)c(=O)c1C#N,1,0.60264194,1565 -10630,Cc1noc(C)c1C(=O)NCc1ccccc1,0,0.2366305,13241 -10635,Cc1cc(C)cc(-n2nc(C(=O)/C=C/N(C)C)c(=O)n(C)c2=O)c1,0,0.47723544,3522 -10654,CC(=O)C(C)Oc1ncn(-c2ccccc2)n1,0,0.25343823,12167 -10671,Clc1cccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)c1,0,0.5570548,2107 -10677,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1,0,0.1985119,15871 -10710,CCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.385573,5981 -10760,Cn1c(CN2CCN(CC#N)CC2)c(C#N)c2ccccc21,0,0.3278941,8242 -10762,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC,0,0.3918832,5756 -10771,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.51662487,2746 -10772,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,0,0.2224294,14205 -10773,C=C1c2cc(C)ccc2NC(=O)N1c1ccccc1,0,0.6217801,1345 -10774,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(F)cc1,0,0.33389533,7997 -10779,CCOC(=O)/C(C#N)=C/C1=C(N2CCCC2)CC(C)(CC)OC1,0,0.2144758,14752 -10784,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1,0,0.3986692,5545 -10789,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl,0,0.0656334,23445 -10805,Cc1cccc(N2C(=S)N=C(Nc3c(C)cccc3C)C23CCOC(C)(C)C3)c1,0,0.49929148,3081 -10808,CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.2633694,11583 -10809,CCCCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.2464013,12615 -10830,CC(C)(NO)/C(=N\O)c1ccccc1,0,0.32354638,8431 -10832,CCCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N/O)ccc21,0,0.5532293,2157 -10838,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C,0,0.27230373,11068 -10848,CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4)c3=O)=NC12c1ccccc1,0,0.5733956,1916 -10874,CC(C)NC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.2511201,12315 -10877,Cc1cc(C)nc(-n2c(C)nc3cc(Cl)ccc3c2=O)c1,0,0.58111835,1831 -10881,NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1,0,0.3909031,5786 -10882,Cc1cc(Cl)ccc1N=c1ssnc1Cl,0,0.50969577,2876 -10884,Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1OC(=S)N(C)C,0,0.2770243,10787 -10890,CC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1,0,0.34664476,7404 -10899,CCC(C)NC(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.26165703,11662 -10900,COc1ccccc1OCc1ccc(C(=O)NCC2CCCO2)o1,0,0.1227353,21194 -10996,CC(Sc1cnc2ccccc2n1)C(=O)O,0,0.18553096,16829 -11006,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.15459381,19121 -11022,CC(C)CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.13456959,20468 -11029,Cc1ccc(S(=O)(=O)c2nc(NCCN(C)C)sc2Cl)cc1,0,0.29974174,9580 -11032,Cc1ccc(C23CC4CC(CC(NC(=O)NC(C)(C)CO)(C4)C2)C3)cc1,0,0.2307748,13622 -11046,Cn1nc([N+](=O)[O-])nc1Oc1ccccc1N,0,0.39073214,5792 -11050,Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.35598648,7061 -11052,Cc1cc(C)n(-c2c(F)c(F)c(CO)c(F)c2F)n1,0,0.3109897,9034 -11060,O=C(NCc1ccco1)c1n[nH]c(=O)c2ccccc12,0,0.24681453,12597 -11116,c1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.21993436,14372 -11122,CC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C,0,0.40849268,5251 -11129,CC1CN(C(=O)C(c2ccccc2)c2ccccc2)CC(C)O1,0,0.27401814,10945 -11148,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1,0,0.2461516,12633 -11156,COC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1,0,0.20921776,15132 -11163,CCOC(=O)c1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1,0,0.17718276,17415 -11168,CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(OC)cc3)n2)nc1N,0,0.61136514,1455 -11170,Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1,0,0.30486166,9321 -11217,O=S(=O)(Nc1cccnc1)c1cccc(Cl)c1,0,0.23808168,13149 -11227,CCC(O)(CC)C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1,0,0.2770532,10784 -11233,COC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1,0,0.19646136,16003 -11253,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)o1,0,0.35504854,7094 -11258,CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)c(C#N)c1C,0,0.7666391,400 -11260,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(F)cc3)CC2)nc1=S,0,0.296813,9730 -11261,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1,0,0.21152817,14960 -11264,Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1,0,0.3902639,5810 -11284,CCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C,0,0.36670443,6699 -11292,CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.9737966,7 -11327,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.061088063,23534 -11347,CCc1ccc(NC(=O)N(CCOC)C2CCN(C(C)=O)CC2)cc1,0,0.11485552,21639 -11374,CCSc1nnnn1-c1ccccc1,0,0.23107381,13597 -11385,CCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,0,0.28851244,10180 -11386,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.37073097,6541 -11388,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2,0,0.14816195,19533 -11410,COc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1,0,0.18234633,17047 -11412,CSc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19722866,15955 -11414,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.17279118,17717 -11417,CCN(CC)C(=O)n1nc(C)c(CN2C(=O)c3ccccc3C2=O)c1C,0,0.15453146,19124 -11439,COc1cc(C)c(Cl)cc1S(=O)(=O)NCCN1CCOCC1,0,0.19930147,15827 -11444,Cc1ccc(SC(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.16065234,18671 -11466,CC1CC(C)CN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1,0,0.09426918,22577 -11469,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(OC)cc1OC,0,0.1816319,17102 -11472,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1,0,0.30319858,9402 -11490,CCOC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2Cc2ccc3c(c2)OCO3)cc1,0,0.31908935,8635 -11494,O=C(Nc1ccc(F)cc1)c1ccccc1,0,0.273895,10957 -11499,CCSc1cnn(-c2ccccc2)c(=O)c1SCC,0,0.35200113,7203 -11502,CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cc2[nH]c1=O,0,0.5193181,2704 -11521,Cc1ccccc1C(=O)NC1CCS(=O)(=O)C1,0,0.22849812,13787 -11525,COc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.15914038,18770 -11535,COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2)ccc1O,0,0.66989654,936 -11559,CCOc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1,0,0.32217848,8497 -11588,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,0,0.67514724,903 -11601,CCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.13331324,20545 -11641,CCOc1ccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)cc1,0,0.39915636,5523 -11655,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC,0,0.22242878,14206 -11666,CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1,0,0.21381044,14793 -11668,CCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCC,0,0.2589227,11818 -11678,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.18058196,17169 -11688,Cc1sc2nc(C(C)(C)C)oc(=O)c2c1C,0,0.5210388,2676 -11703,O=C(O)c1ccc(NC(CSCc2ccccc2F)C(=O)O)c([N+](=O)[O-])c1,0,0.045241464,23698 -11704,COc1ccc(-c2noc(=O)[nH]2)cc1,0,0.23988082,13042 -11707,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1,1,0.41611636,5042 -11719,CC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,0,0.26157036,11665 -11743,Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1,0,0.57772505,1877 -11758,Cc1cccc(NS(=O)(=O)c2cnc[nH]2)c1,0,0.26594985,11424 -11766,Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3556233,7072 -11769,CC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1,0,0.20380698,15505 -11775,CCc1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.28113008,10579 -11779,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)C1C,0,0.27286318,11040 -11790,CC12CCC(C(=O)Nc3nccs3)(OC1=O)C2(C)C,0,0.34541592,7467 -11810,CCOC(=O)C1CCCN(c2c(NCCN3CCCCC3CC)c(=O)c2=O)C1,0,0.19507919,16100 -11816,CC(C)(C)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.16367716,18429 -11819,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1,0,0.095622785,22528 -11822,COc1cccc2c1OC1(C)CC2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1,0,0.54463106,2307 -11826,C/C(CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1)=N/O,0,0.49657348,3134 -11843,COc1ccc(-c2nc(Cn3c(SCc4ccccc4F)nc4ccncc43)c(C)o2)cc1,0,0.12286654,21187 -11845,CC(CCc1ccccc1)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.17084578,17881 -11852,Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c(C)c1,0,0.36502984,6765 -11875,COc1cc(C(=O)Oc2ccc3c(c2)OCC3=O)cc(OC)c1OC,0,0.8178764,220 -11886,O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.4913479,3227 -11888,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1,0,0.33263102,8052 -11901,O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2cccc(Cl)c2)CC1,0,0.15887082,18793 -11919,COc1cc2c(cc1OC)C(c1ccc(-c3cc(Cl)ccc3Cl)o1)=NCC2,1,0.7963882,277 -11924,CCOc1cc(C(=O)NC(C)CC)cc(OCC)c1OCC,0,0.1834696,16982 -11942,Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,0,0.69436544,785 -11945,COc1ccc2nc(SCC(=O)Nc3c(C)cccc3C)[nH]c2c1,0,0.2975235,9691 -11952,Cc1cc(C)cc(C(=O)N2CC(C)OC(C)C2)c1,0,0.2510716,12321 -11970,CC(C)C(=O)Nc1ccc(N2CCCC2)cc1,0,0.1836723,16962 -11976,O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1,1,0.49376783,3184 -11980,Cc1ccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)cc1,0,0.6024234,1570 -11999,CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1,0,0.078429535,23139 -12018,O=C(NCc1cccnc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.11396855,21687 -12023,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1,0,0.437214,4465 -12054,N/C(=N\OC(=O)c1ccco1)c1cccc(Br)c1,0,0.2521303,12239 -12067,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)o1,0,0.2783574,10717 -12081,N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N,0,0.38570666,5974 -12083,COC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C,0,0.448676,4173 -12087,COC(=O)c1ccc(N)cc1O,0,0.34855896,7326 -12091,O=C1/C(=C/c2ccccc2)CSc2sccc21,0,0.71272445,672 -12109,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1,0,0.3171145,8735 -12127,CCOC(=O)c1cn2cccnc2n1,0,0.25286648,12199 -12163,CCCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.2514594,12289 -12169,CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12,0,0.30883163,9132 -12176,CC(C)OC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.32082254,8558 -12187,Cc1cccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)c1,0,0.25621927,11986 -12199,O=C1c2cccnc2C(=O)N1Cc1ccc(Cl)cc1,0,0.49117485,3229 -12206,COc1ccc(-c2n[nH]c(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1C,1,0.6899779,813 -12207,CCOc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.3522281,7191 -12215,COC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.36476845,6771 -12229,Cc1ccc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.14972517,19436 -12239,COc1ccc(OC)c(/C=N/N(C)c2ccccc2)c1,0,0.6041566,1544 -12249,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c1C,0,0.24162266,12936 -12260,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.31444702,8873 -12267,Cc1ccc(NC(=O)CCn2cccc2)cc1C,0,0.1772977,17407 -12269,CCC(C)NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.31896862,8642 -12286,Cc1cccc(NS(=O)(=O)c2ccc(Br)s2)n1,0,0.32869595,8205 -12301,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1C,0,0.30991665,9078 -12329,COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=O,0,0.47943878,3472 -12342,CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(Cl)cc1,0,0.20193718,15657 -12359,COc1ccc(OC(=O)c2cccnc2)cc1,0,0.21644,14612 -12366,N#Cc1ccccc1NC(=O)CC1CCCCC1,0,0.2394025,13072 -12374,COc1cc(-c2nnc(COc3ccc(Cl)cc3C)o2)cc(OC)c1OC,0,0.48657864,3332 -12379,COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.20665228,15303 -12396,COC(=O)Cc1nnc(NC(=O)C(C)C)s1,0,0.13518494,20425 -12407,Nc1nc(NC(=O)c2ccccc2)nn1-c1ccccc1,0,0.3319066,8079 -12408,O=C(Nc1cccc(Cl)c1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2,0,0.47886413,3491 -12432,CCCOc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1,0,0.32046112,8569 -12439,N/C(Cc1cccs1)=N\OC(=O)COc1ccccc1,0,0.27619562,10826 -12451,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,0,0.2685625,11267 -12466,CC1CC(C)CN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)C1,0,0.22135757,14270 -12476,CCCC(=O)C1C(=O)CC(CC(C)SCC)CC1=O,0,0.2566442,11964 -12487,CCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,1,0.23840223,13132 -12499,[O-]C1=N/[N+](=C/c2ccc(Cl)c(Cl)c2)CC1,0,0.4728247,3620 -12510,Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1,0,0.16431437,18377 -12532,O=c1cc(NCCCO)c2ccccc2o1,0,0.25782856,11886 -12562,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccccc1,0,0.12520273,21045 -12563,COc1ccc(C2=NOC(C(=O)NCc3ccccn3)C2)cc1OC,0,0.5251129,2605 -12602,Cc1cccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)c1,0,0.5237516,2624 -12604,O=C(Nc1ccccn1)c1ccco1,0,0.27211484,11080 -12609,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.13494378,20441 -12611,Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,1,0.44794142,4194 -12623,CCCN(CCC)CCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.15602745,19005 -12633,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.45582226,3984 -12668,COc1ccc(C)cc1N(C)C(=O)c1coc(=O)c2ccccc12,0,0.607968,1494 -12678,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.057574864,23576 -12689,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1,0,0.17828363,17341 -12699,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.29463077,9842 -12704,CCCCN(C)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.13525057,20422 -12718,CCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09342762,22613 -12741,c1ccc(Sc2cnc3ccccc3n2)cc1,0,0.47371864,3597 -12747,O=C1/C(=C/c2cccc(F)c2)CSc2sccc21,0,0.7167533,646 -12759,CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.34471273,7495 -12774,COCCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,0,0.12038388,21325 -12779,Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1C,0,0.07009956,23332 -12784,CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C,0,0.7504009,467 -12790,Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.1998677,15793 -12808,CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1,0,0.11831413,21444 -12817,O=C(Nc1ccccc1Cl)c1ccn[nH]1,0,0.29266453,9943 -12833,Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1,0,0.4660185,3772 -12841,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1cccs1,0,0.3115643,9007 -12851,COc1ccccc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.262134,11641 -12864,CCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.18211469,17067 -12865,CCCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.16588205,18269 -12867,CCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.20477176,15452 -12871,CCOC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OCC)c1,0,0.1591656,18768 -12877,CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)s1,0,0.5887771,1718 -12879,Cc1ccc(C)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccccc3)cc12,0,0.38060236,6169 -12891,CC1Cc2ccccc2N1C(=O)c1cnc2sccn2c1=O,0,0.38014513,6185 -12918,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.32803676,8234 -12940,CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1CC,0,0.33761182,7830 -12952,N#CC(c1ccc(Cl)nn1)c1ccccc1Cl,0,0.3810362,6148 -12960,O=C(N/N=C\c1cccc(Br)c1)c1ccccc1-n1cccc1,0,0.66367793,986 -12961,Cc1oncc1C(=O)NC(C)C,0,0.25279707,12203 -12995,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OCC,0,0.13793062,20229 -13000,Cc1cccc(CSc2ncccc2C(=O)O)c1,0,0.09207881,22684 -13003,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3cccc(Cl)c3)cc(=O)n12,0,0.3243378,8398 -13023,COc1cc2[nH]c(=O)n(CCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.38755175,5918 -13029,COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC,0,0.19526486,16088 -13050,Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccccc3F)n2n1,0,0.59214115,1690 -13086,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1,0,0.33190128,8081 -13087,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1,0,0.43528867,4507 -13088,COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1,0,0.26844382,11274 -13092,CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=N1,0,0.24632715,12621 -13107,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.16141674,18611 -13109,Cc1ccc(CNS(=O)(=O)c2cn(C)cn2)cc1,0,0.29100034,10045 -13140,CCCCN(CC)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2,0,0.15324943,19219 -13146,CCOC(=O)C1CCCN(c2c(Nc3cc(C)cc(C)c3)c(=O)c2=O)C1,0,0.31833354,8675 -13147,c1ccc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,0,0.3379627,7816 -13148,COc1ccccc1NC(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.2052685,15406 -13159,COC(=O)c1cc2sccc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.38554466,5984 -13174,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)c1C,0,0.11918295,21392 -13198,CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2,0,0.55495024,2136 -13215,COc1cc(Nc2nc3ccccc3n3nnnc23)cc(OC)c1OC,0,0.6845579,844 -13227,O=C(O)CC(=O)Nc1ccccc1,0,0.13857909,20179 -13232,Cc1noc(C)c1C(=O)NCCc1ccccc1,0,0.24606706,12641 -13239,COc1cc(NC2c3ccccc3C(=O)N2c2cc(C)ccn2)cc(OC)c1OC,0,0.478179,3507 -13243,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC(C)c4ccccc4)c(C)nc32)cc1,0,0.47591805,3553 -13249,Cc1cc(C(=O)Nc2c(C)cccc2C)n(-c2ccccc2)n1,0,0.2215832,14255 -13259,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)on1,0,0.29736516,9700 -13291,CCCCNC(=O)C1CCCNC1=O,0,0.11627167,21552 -13294,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1,0,0.3493347,7302 -13295,N#C/C(C(N)=O)=C1/CCc2ccccc2N1,0,0.31754223,8711 -13307,COc1ccccc1NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccccc1Cl,0,0.62567943,1306 -13345,CCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OCC,0,0.175193,17566 -13347,CCC(C)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.06612483,23433 -13358,Cc1cccn2cc(CCNC(=O)c3ccco3)nc12,0,0.23279434,13486 -13362,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)cc2)c1C,0,0.42507237,4787 -13384,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.24453668,12742 -13407,CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccccc1Cl,0,0.23066503,13631 -13412,Cn1cccc1CNC(=O)Nc1ccccc1,0,0.22298951,14171 -13432,Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1C,0,0.10099206,22297 -13437,CCOc1ccc(NC(=O)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.11106534,21839 -13443,Cc1cc(C)cc(NC(=S)NCc2cccn2C)c1,0,0.3835391,6067 -13459,CN(c1ccccc1C(=O)Nc1cccc(Cl)c1Cl)S(C)(=O)=O,0,0.41895345,4960 -13464,C=CCn1c(SCC(=O)O)nnc1-c1cccs1,0,0.09659353,22499 -13472,COc1ccc(/C=C\C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1,0,0.63099414,1253 -13484,COc1ccc(Cl)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.19426697,16163 -13489,COc1ccccc1CNC(=O)c1ccccc1N,0,0.22977321,13695 -13497,CCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12,0,0.6167584,1405 -13511,CCC(C(=O)O/N=C(\N)c1ccc(C)cc1)c1ccccc1,0,0.36616328,6717 -13522,CCOc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.49673486,3131 -13525,CC(C)Cn1c(-c2cccs2)nc2ccccc21,0,0.36797354,6649 -13526,CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.2568083,11949 -13534,CC(C)c1ccc(C(=O)NCCCc2ccccc2)cc1,0,0.26652834,11384 -13548,COc1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.16689156,18183 -13563,O=c1[nH]nc(Cc2ccccc2)c2ccccc12,0,0.4490148,4162 -13586,Cc1ccc(C(=O)N2CCSCC2)cc1,0,0.25410852,12118 -13587,CC(C)OCCCNC(=O)c1ccccc1Oc1ccccc1,0,0.26268405,11610 -13613,O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1,1,0.5241626,2618 -13620,CC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)cc1,0,0.16545656,18295 -13646,Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c1,1,0.31615874,8780 -13662,O=C(c1ccc(Br)o1)N1CCN(c2ncccn2)CC1,0,0.1237301,21125 -13683,O=C(O)c1ccccc1S(=O)CCO,0,0.09702403,22476 -13685,Cc1ccc(N/C(CSC(N)=O)=N/S(=O)(=O)c2ccccc2)cc1,0,0.20127615,15702 -13694,CCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.348491,7332 -13713,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCCC1,0,0.33811802,7806 -13721,Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(C)s1,0,0.27009544,11189 -13724,Cc1ccc(C(CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.25437933,12096 -13727,CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.20963158,15106 -13737,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.2132911,14830 -13738,CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1,0,0.21514042,14701 -13766,O=C(N/N=C/C(Br)=C\c1ccccc1)c1n[nH]c2c1CCC2,1,0.81086254,236 -13772,O=C1CC(c2ccccc2)c2ccc(O)cc2O1,0,0.46388087,3809 -13778,CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.1345767,20466 -13787,Cc1sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c2c1C,0,0.2228632,14178 -13793,Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccccc3Cl)c2n1,0,0.4840281,3384 -13797,C=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O,0,0.19329877,16235 -13798,COc1ccccc1C(=O)Oc1ccc(C(C)(C)C)cc1,0,0.3896697,5840 -13799,COC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.35321543,7155 -13802,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1,0,0.07383087,23251 -13808,CCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.11118213,21833 -13809,Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12,0,0.3354442,7924 -13873,CCOC(=O)NC(NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.34032625,7700 -13876,CCn1cc(C2=NC(C)(C)CO2)c2ccccc21,0,0.42837608,4703 -13884,CCCCCCCOc1ccc(OC(=O)c2cccnc2)cc1,0,0.2836166,10459 -13917,CC(c1ccccn1)N(CCN(C)C)C(=S)Nc1cccc(F)c1,0,0.3314626,8098 -13918,C=CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.42189965,4882 -13959,Cc1cccc(N2CCN(C(=O)C(C)n3nc(C)n4c(cc5occc54)c3=O)CC2)c1C,0,0.23779851,13168 -14019,CCC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.1350508,20434 -14020,Cc1ccc(CSCC(=O)N2CCOCC2)cc1,0,0.13511096,20429 -14049,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1,0,0.17839539,17327 -14054,CCOc1ccccc1-c1n[nH]c(=S)o1,0,0.3003594,9545 -14058,Cc1ccc(NC(=S)NCc2cccs2)c(C)c1,0,0.26961336,11211 -14078,COc1ccc(OC)c(NC(=O)Nc2cccc3ccccc23)c1,0,0.54589534,2292 -14094,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O,0,0.24136345,12957 -14126,CC1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.2156651,14672 -14129,COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1OC,0,0.6927684,796 -14131,CCOc1ccc(OCCOCCn2ccnc2)cc1,0,0.1600316,18708 -14145,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1,0,0.8030321,257 -14168,Cc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1,0,0.21656364,14602 -14183,CCOC(=O)C1=C(N)Oc2ccccc2C12C(=O)N(CC(=O)OC)C(CC(=O)OC)=C2C(=O)OC,0,0.25896728,11809 -14187,Cc1ccc(-c2noc(CN(C(=O)Cc3ccccc3)C(C)C)n2)cc1,0,0.111273825,21829 -14189,CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C(C)=O)c1C,0,0.17857786,17312 -14214,O=C(Nc1cccnc1)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.20512499,15415 -14236,CCCCOC(=O)Nc1cc(Cl)ccc1C,0,0.26672614,11374 -14243,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)C(C)(C)C)nc2c1,0,0.094540976,22571 -14249,CCOP(=S)(OCC)SCC(=O)NC(C(=O)O)C(C)C,0,0.12508525,21049 -14262,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.27569267,10852 -14267,CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C,0,0.7335969,551 -14300,CCCCOP(=O)(OCCCC)/C(C#N)=C(/C)O,0,0.38249636,6106 -14329,CCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.17816883,17354 -14351,CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1,0,0.27935785,10667 -14372,CCc1c(C)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c1=O,0,0.055831537,23603 -14376,COc1ccc(CN2CCOCC2)cc1,0,0.24997532,12391 -14380,c1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1,0,0.33166468,8089 -14401,COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21,0,0.6471813,1113 -14409,CSc1nc2ccc3nc(NC(=O)c4ccc(C)cc4)sc3c2s1,0,0.79235315,289 -14417,CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.20953828,15111 -14432,COc1ccc(CNS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.30767214,9193 -14439,Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25894693,11812 -14446,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.323468,8437 -14449,CCCc1nnc(Nc2c3ccccc3nc3ccccc23)s1,0,0.77429026,370 -14455,CC1CCCN(C(=S)NCCc2ccccc2)C1,0,0.150723,19367 -14464,COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(C)=O)C(F)(F)F,0,0.18310487,17006 -14467,O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1Cl,0,0.48932648,3271 -14493,CC(C)(C)C(=O)NCCCc1ccccc1,0,0.24472074,12731 -14521,CC(=O)Nc1ccc2ccccc2c1,0,0.31226265,8969 -14542,Cc1ccc(Cc2cnc(NC(=O)C3CCCO3)s2)cc1,0,0.32677588,8299 -14562,Cn1cc(C(CC(=O)O)C(=O)O)c2ccccc21,0,0.10198134,22260 -14565,CC(Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)O,0,0.21822888,14489 -14585,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1,0,0.26251897,11620 -14602,CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.18451408,16903 -14607,CCN(c1cccc(C)c1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.14321779,19863 -14608,Cc1nn(CC(O)c2ccccc2)c(C)c1Br,0,0.2982249,9650 -14616,Cc1nnc(SCc2ccc3c(c2)OCO3)s1,0,0.14496835,19738 -14622,CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S,0,0.3516327,7217 -14650,Cc1cc(C)cc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1,0,0.20895444,15148 -14679,COCc1cc(C)nc(NCCc2ccccc2)c1C#N,0,0.48646048,3336 -14703,CCOC(=O)c1ccc(NC(=O)N2CCCCC2)cc1,0,0.17089906,17872 -14705,CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.48147413,3425 -14707,FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2ncnn12,0,0.5488361,2240 -14726,S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,0,0.2947942,9832 -14750,CNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.18365164,16967 -14773,C#CCOc1ccc(Br)cc1/C=N/O,0,0.4490327,4160 -14786,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.22106011,14296 -14813,CCn1ncc(Br)c1C(=O)Nc1ccccc1C(=O)OC,0,0.44997188,4127 -14824,CCOc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.2176205,14535 -14832,CCc1c(C)sc(NC(=O)c2cc(CC(C)C)on2)c1C#N,0,0.63597614,1202 -14836,CC(C)Cc1cc(C(=O)NCc2cccnc2)no1,0,0.21401781,14781 -14842,COc1cc(NC(=O)c2cc(C3CC3)on2)c(OC)cc1Cl,0,0.40532815,5331 -14845,Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)c1,0,0.22384214,14104 -14881,COc1cc(NS(=O)(=O)c2cccc3nsnc23)cc(OC)c1,0,0.20437929,15476 -14894,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.14873217,19494 -14906,Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2CC(=O)NCc1ccco1,0,0.34641477,7414 -14927,COC(=O)c1ccc(-c2ccco2)n1Cc1ccccc1Cl,0,0.25092125,12332 -14933,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC(C)c4ccccc4)C3)sc2n1,0,0.30832288,9157 -14936,COC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O,0,0.26000348,11744 -14959,O=C(NC(=O)c1ccccc1)OCC1CCCN2CCCCC12,0,0.16441801,18371 -14968,CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(C)cc2)C1,1,0.16933489,17994 -14973,CCS(=O)(=O)N1CCC(C(=O)NCc2cc(OC)ccc2OC)CC1,0,0.12072679,21301 -14987,CCOC(=O)C1CCN(C(C(=O)NC2CCCC2)c2ccc(C)cc2)CC1,0,0.13977619,20082 -15006,CCCNC(=O)CCn1c(-c2ccc(C)cc2)cc(C(=O)OCC)c1C,0,0.17875977,17294 -15015,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1,0,0.14186925,19947 -15022,COc1ccc(CCNC(=O)c2c(C)cc(=O)oc2C)cc1OC,0,0.34694907,7390 -15043,COc1cccc(Nc2nc(CC(C)=O)ns2)c1,0,0.26442724,11523 -15047,COC(=O)c1cn(NC(=O)c2ccc(F)cc2)c(=O)c2ccccc12,0,0.26616243,11408 -15050,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)c(Cl)c1,0,0.23942433,13069 -15076,COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.38003033,6197 -15080,C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2,0,0.7535387,455 -15108,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NCc1ccco1,0,0.34524798,7477 -15121,CCCNC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.48457396,3375 -15127,COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(F)cc1,0,0.4818027,3422 -15149,COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.3223354,8495 -15161,CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.34557188,7451 -15166,CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1,0,0.22722906,13868 -15178,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc43)c(C)o2)c1,0,0.10139525,22279 -15188,COc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1OC,0,0.42574504,4772 -15218,CCC(C)N1C(=O)CCC1C(=O)O,0,0.18497854,16875 -15221,Cc1ccccc1CSCC(Nc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)O,0,0.09825544,22428 -15229,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCCC1=CCCCC1,0,0.21050803,15042 -15271,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc1,0,0.20545644,15389 -15273,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cc(C)ccc3C)c2=O)cc1,0,0.4070943,5280 -15275,Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.27680725,10800 -15278,Cc1ccc(Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1,0,0.17444085,17611 -15280,COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1OC,0,0.33136734,8099 -15285,COc1cccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)c1,0,0.63790846,1191 -15308,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C,0,0.4441626,4275 -15314,Cc1ccc(N2C(=O)CC(Nc3ccccc3)C2=O)cc1,0,0.315593,8807 -15335,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c(Cl)cc1O,0,0.37042898,6552 -15341,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.13455407,20469 -15350,Cc1cccc(C(=O)CC(=O)c2cc(Cl)ccc2O)c1,0,0.46679965,3757 -15364,COc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.5445071,2309 -15381,COc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21,1,0.6560603,1051 -15411,CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccccc1,0,0.30041453,9543 -15412,Cc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.41894326,4961 -15419,O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC(=O)c2ccco2)cc1,0,0.5141529,2784 -15440,Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)no1,0,0.6111774,1458 -15443,CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C,0,0.5530642,2162 -15465,Cc1ccc(NC(=O)C(C)Sc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.33164573,8090 -15467,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3,0,0.5964097,1634 -15491,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1,0,0.4407427,4364 -15498,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(OC)c1,0,0.52457434,2614 -15500,Cc1nnc(SCCC(=O)Nc2ccc(F)cc2)s1,0,0.13553312,20399 -15507,C/C(=C\c1ccccc1)C(=O)Nc1cc(C)on1,0,0.4720247,3639 -15512,CCOC(=O)/C(=N\NC(=O)c1ccccc1)c1ccccc1,0,0.38449678,6029 -15529,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1,0,0.27692112,10792 -15531,CCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1,0,0.31698358,8746 -15538,CCc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.75277853,459 -15546,[O-]/[N+](=C\c1ccc(F)cc1)c1ccccc1,0,0.4667746,3759 -15564,C/C(=N/O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.3765152,6312 -15576,CC(C)(C)C(=O)NCCn1ccc2ccccc21,0,0.22812627,13814 -15581,COc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1,0,0.05584393,23602 -15582,CNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,0,0.41857642,4971 -15596,CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1,1,0.6580641,1031 -15604,O=C(NC1CC1)c1cc(F)c(F)cc1Cl,0,0.24187316,12915 -15664,Cc1cccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)c1,0,0.47497466,3568 -15669,c1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1,0,0.54025245,2386 -15684,CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.120558515,21310 -15724,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.4126137,5133 -15781,CCCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.2538468,12137 -15793,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.37274843,6457 -15802,Cc1cc(C)cc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1,0,0.37746453,6279 -15824,Cc1ccc2c(c1)OC(=O)CC2c1ccccc1,0,0.5814168,1823 -15852,O=c1/c(=C/c2ccco2)sc2n1CN(c1ccccc1)CN=2,0,0.5121897,2824 -15855,CCCC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.17088795,17875 -15860,COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1,0,0.29190338,9996 -15867,O=C(NC(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.21597137,14644 -15868,CCCCNC1CCS(=O)(=O)C1,0,0.3608145,6917 -15883,Fc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,0,0.3027781,9429 -15889,COc1ccc(/C=N/N2C(=O)CSC2=S)cc1,0,0.26772362,11313 -15892,CCOC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.36233017,6859 -15900,CC(C)CCN(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.21115324,14988 -15974,COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.8288945,195 -15983,CCCCOC(=O)Nc1nc2ccccc2s1,0,0.3394543,7750 -15990,COc1ccc(OC)c(NC(=O)CNC(=O)c2cccs2)c1,0,0.14608432,19665 -15998,C=CCn1c(SCCOc2ccccc2)nnc1C(C)NC(=O)c1ccccc1,0,0.2194201,14405 -16008,NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1,0,0.32090837,8555 -16027,CCC(CC)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(CC)CC)c2)c1,0,0.21798484,14507 -16029,COCCNC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.3291057,8193 -16057,CC(CN1CCOCC1)c1ccccc1,0,0.24295871,12842 -16058,CCN1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1,0,0.22514361,14021 -16101,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14204305,19933 -16106,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1,0,0.059158545,23560 -16112,CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.19389132,16191 -16158,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccccc4OC)n3)cc2)cc1,0,0.43134794,4622 -16163,COc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,0,0.16358724,18438 -16187,Cc1ccc(N=C2NC(=O)C(CC(=O)O)S2)cc1,0,0.21292323,14860 -16231,O=S(=O)(Nc1cc(Cl)ccn1)c1ccc(Cl)cc1,0,0.44369295,4291 -16248,COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Cl,0,0.22062801,14331 -16253,Cc1c(NC(=O)c2cccs2)cccc1C(=O)O,0,0.09127935,22713 -16286,Cc1cc(C)cc(N(C(C)C(=O)NC2CCCC2)S(C)(=O)=O)c1,0,0.28732413,10239 -16289,Cc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1C,0,0.29247087,9952 -16297,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)s1,0,0.23458403,13364 -16299,CCCCN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,0,0.26749054,11330 -16304,O=S(=O)(Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.26022723,11738 -16370,Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,0,0.28947154,10128 -16372,COc1cc(CNC2CCCCCC2)cc(OC)c1,0,0.27839604,10714 -16375,COc1ccc(CNc2ccccc2SC)cc1OC,0,0.38241744,6109 -16384,CC1CN(CCc2ccccc2)CC(C)O1,0,0.25973606,11764 -16385,CC(O)CN(Cc1ccc(Cl)cc1)CC(C)O,0,0.29809332,9659 -16386,c1ccc(Oc2cccc(CN3CCCCC3)c2)cc1,0,0.26179188,11655 -16410,CCOc1ccccc1NC(=O)/C=C/C(N)=O,0,0.50559473,2949 -16414,Cc1cc(C)cc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.17496362,17579 -16422,CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1,0,0.21635157,14618 -16440,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1,0,0.3809355,6155 -16443,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.41694158,5019 -16449,Cc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.51833314,2717 -16459,CC(N=Cc1ccccc1O)c1ccccc1,0,0.56389976,2034 -16480,O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1,0,0.137687,20248 -16485,COc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.47691563,3535 -16494,COc1cccc2c1OC1(C)CC2NC(=O)N1Cc1ccccc1,0,0.3967086,5606 -16505,CCOC(=O)N1CCN(c2c(N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2=O)CC1,0,0.269447,11220 -16522,COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3cccc(C)c3C)n2)cc1,0,0.42219484,4872 -16530,COC(=O)C1=NN(C(=O)c2ccccc2)C(C)(O)C1,0,0.30324763,9400 -16550,Oc1ccccc1-c1n[nH]c(=S)n1Cc1ccco1,0,0.2622736,11634 -16557,CN(C)C(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.14163354,19957 -16591,CCOc1ccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)cc1,0,0.20526685,15407 -16601,O=C(CN1C(=O)COc2ccccc21)NCc1ccccn1,0,0.16547154,18293 -16610,CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3c(C)cccc3C)ccc21,0,0.23006813,13680 -16643,CCOC(=O)C1(C)/C(=N/Nc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1,0,0.4935653,3185 -16647,CCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.20846877,15178 -16666,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1OC,0,0.3495087,7298 -16667,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.24871285,12476 -16668,CCc1c(C(=O)Nc2cc(C)cc(C)c2)[nH]c(C)c1C(C)=O,0,0.5489864,2234 -16679,COC(=O)c1cc(=O)n(CCc2ccccc2)c(=Nc2ccc(F)cc2)s1,0,0.3801155,6189 -16683,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccc(F)cc2)s1,0,0.34598747,7435 -16684,COc1cccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c1,0,0.6371079,1193 -16710,CCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O,0,0.34538788,7469 -16714,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1Cl,0,0.28265652,10506 -16724,COC(CNC(=O)c1ccc(N2CCCC2=O)cc1)OC,0,0.1089731,21940 -16746,COc1cc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc(OC)c1,0,0.1346492,20458 -16773,COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1,0,0.52494705,2609 -16792,CN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N,0,0.290984,10047 -16803,CCCCOCP(=O)(CC)COCCCC,0,0.3048045,9325 -16805,CCOC(=O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.2979566,9668 -16807,Cc1ccc(N(C)C(=O)Oc2cccc3ccc(C)nc23)cc1,0,0.7571916,439 -16838,COc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1,0,0.14489053,19744 -16867,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.18934713,16548 -16890,COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc1-2,0,0.5030573,2991 -16903,Cc1ccc2c(c1)c(CC(=O)Nc1ccc(C)c(F)c1)c(C(=O)O)n2C,0,0.27415115,10934 -16912,CCOc1cc2[nH]c(=S)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC,0,0.4011233,5459 -16924,COC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C,0,0.23165113,13568 -16925,Nc1cc(=O)nc(SCC(=O)Nc2ccccc2)n1-c1ccccc1,0,0.17526488,17557 -16939,COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,0,0.29079428,10055 -16947,COc1cccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.118301086,21446 -16983,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1,0,0.20750125,15237 -16993,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCC4CCCO4)nc32)cc1,0,0.13532533,20413 -17012,Cc1ccc2c(c1)N(CCC(=O)NC(C)C)C(=O)CO2,0,0.12780276,20895 -17024,CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(O)C(F)(F)F,0,0.17769706,17385 -17025,CCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1,0,0.29804873,9662 -17034,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1,0,0.22989865,13687 -17099,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.20321023,15550 -17104,CCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.43777683,4447 -17106,CCOc1ccc(-n2cc(C(=O)Nc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.507151,2923 -17117,COc1ccc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)c1,0,0.5977388,1623 -17136,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.12240475,21212 -17166,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.15049408,19385 -17189,CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2,0,0.21117514,14987 -17190,CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2,0,0.20211644,15635 -17192,CC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.13312064,20561 -17217,CCc1ccc(NC(=O)CCn2ccnc2C)cc1,0,0.26678953,11369 -17219,Cc1ccc(C)c(N(C)C(=O)c2coc(=O)c3ccccc23)c1,0,0.61214954,1449 -17253,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)c(OC)c1,0,0.2518899,12264 -17260,Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.29695576,9723 -17307,O=C1c2ccccc2C(=O)N1c1ccc(Cl)cn1,0,0.4082237,5256 -17308,O=C(Nc1ccccc1Cl)N1CCn2c(nc3ccccc32)C1,0,0.29929557,9602 -17315,CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c2ccccc21,0,0.16782826,18120 -17323,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2F)C1,0,0.2380485,13153 -17336,CCc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1,0,0.19097705,16416 -17356,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1OC,0,0.29061264,10063 -17360,N#CCOc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.22346014,14136 -17380,CCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1,0,0.16462827,18355 -17392,Cc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1C,0,0.2251514,14020 -17406,COc1ccc(OP(C)(=O)Nc2ccccn2)cc1,0,0.29249176,9951 -17418,CC(C)Cc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21055183,15038 -17437,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,0,0.19499883,16107 -17439,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.07864828,23126 -17440,CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12596859,21003 -17443,CCCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.07593829,23206 -17459,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.07545006,23222 -17548,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.07839482,23142 -17573,COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4ccncc43)c(C)o2)cc1OC,0,0.2542885,12102 -17593,CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.30853882,9144 -17601,O=C(NC1CCCC1)C1CCC(=O)N1CCc1ccccc1,0,0.132127,20634 -17615,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,0,0.22503601,14027 -17622,Cc1cccc(CCNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)c1,0,0.13044451,20739 -17645,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21,0,0.093864314,22595 -17658,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.3643176,6785 -17682,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1,0,0.13901837,20148 -17723,CC(=O)NCCn1c(SCc2ccccc2C)nc2ccccc2c1=O,0,0.18648365,16767 -17749,CC(C)Oc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.50913554,2885 -17752,Cc1ccn(Cc2n[nH]c(=S)n2Cc2ccccc2)n1,0,0.15407364,19160 -17758,CCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC,0,0.20745805,15241 -17764,O=C(CSCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16365737,18432 -17776,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,0,0.16800638,18108 -17824,CO/C([O-])=N/c1c[n+](-c2ccc(Cl)cc2)no1,0,0.33196247,8074 -17825,CCN(CC)CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O,0,0.291641,10011 -17847,CCOc1ccc(NC(=O)CCCc2cc(-c3ccc(OCC)cc3)on2)cc1,0,0.26361036,11571 -17848,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCc1ccc(OC)c(OC)c1,0,0.21232532,14898 -17857,Cc1ccccc1OCCn1cc(/C(N)=N/O)c2ccccc21,0,0.51991725,2691 -17867,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccccn1,0,0.13132182,20684 -17885,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1,0,0.5858198,1755 -17901,Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(Br)cc1,0,0.5894862,1711 -17907,CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.09736376,22465 -17922,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccccc2F)CC1,0,0.12473096,21074 -17924,COc1cc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.7173232,642 -17929,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.19563706,16060 -17956,CNc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1,0,0.34011576,7709 -17959,Cc1ccc(C2=[N+]([O-])C(C)N(O)C2(C)C)o1,0,0.21371269,14803 -17972,N/C(=N\OC(=O)c1cccc(Cl)c1)c1cccnc1,0,0.26331294,11587 -17979,COC(=O)C(C)(C)NC(=O)c1cccs1,0,0.23256695,13499 -18000,CCC(Oc1ccccc1)C(=O)N1CCN(CC)CC1,0,0.22710538,13874 -18002,CN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl,0,0.3377417,7825 -18004,Clc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.5343776,2474 -18007,Cc1c(CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cnn1C,0,0.45771974,3942 -18010,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2,0,0.37263757,6464 -18035,CC1=C(C)CC(C(=O)c2ccc(C)cc2)C(C(=O)O)C1,0,0.31296048,8933 -18040,CS(=O)(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.33928597,7756 -18113,Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c(C)c1,0,0.106766075,22041 -18127,COc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1,0,0.6649087,972 -18148,CCN(CC)CCOc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.4609798,3863 -18151,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.37426692,6400 -18152,Cc1cccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1,0,0.27183035,11093 -18161,CC(=O)Nc1ccc(C(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.40650296,5293 -18173,COc1ccc(C)cc1NC(=O)C(C)N(c1ccc(C)cc1)S(C)(=O)=O,0,0.4137004,5100 -18176,CC1(C(=O)O)Cc2ccccc2C(=O)O1,0,0.25214756,12237 -18197,O=C(Nc1ccccc1F)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.10472961,22155 -18210,Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C,0,0.17102264,17859 -18216,CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC,0,0.22269829,14193 -18238,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,0,0.5703231,1954 -18239,Cc1ccc(C(C)C)cc1OCCOCCN1CCCC1,0,0.17538673,17551 -18245,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.41451037,5085 -18265,CCOc1ccc(N2CC(=O)N(c3ccc(OCC)cc3)CC2=O)cc1,0,0.26941258,11222 -18282,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.29587087,9776 -18317,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.21841206,14481 -18319,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.34546816,7459 -18331,O=C(c1ccco1)c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.45320466,4029 -18332,COc1ccc(OC)c(NC(=O)c2ccccc2SC)c1,0,0.28759393,10228 -18334,CCn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.43953517,4398 -18341,CCNC(=O)c1cc(Br)ccc1Cl,0,0.34363547,7550 -18353,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.23252353,13502 -18360,Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1,0,0.5202945,2687 -18361,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21,0,0.77598757,365 -18370,COC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.07070012,23317 -18388,O=CNC(Cc1ccccc1)C(=O)O,0,0.31020376,9064 -18420,CC(=O)c1cccc(N=C2NC(=O)CS2)c1,0,0.25999224,11745 -18439,COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1,0,0.20607132,15347 -18455,O=C(CN1CCCCC1)Nc1ccccc1,0,0.17882755,17290 -18464,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.30287793,9423 -18467,CCOCC(=O)Nc1ccc(C)c(Cl)c1,0,0.21789312,14518 -18486,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O,0,0.3209494,8552 -18487,COc1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.12362997,21130 -18493,Cc1ccc2ncc(NC(=O)c3ccc(F)cc3)c(=O)n2c1,0,0.26506427,11486 -18517,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)c1,0,0.5196107,2698 -18522,CCOc1cc(/C=N/O)cc(Cl)c1OC,0,0.49460304,3170 -18535,CCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1,0,0.48660484,3329 -18556,COc1ccc(C)cc1NC(=O)Nc1ccc(Br)cn1,0,0.38647944,5949 -18568,COc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,0,0.4607915,3867 -18577,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.26042834,11725 -18617,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1ccc(Br)cc1,0,0.22549963,13992 -18622,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,0,0.08753226,22858 -18627,COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.36546376,6744 -18630,Cc1nnc2ccc(N3CCOCC3)nn12,0,0.16502336,18323 -18640,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.24483839,12726 -18655,CCOC(=O)NC(NCCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.25288525,12196 -18656,CCOC(=O)CSc1nc(C)cc(C)n1,0,0.2573056,11921 -18678,COc1cccc(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.2652532,11470 -18696,COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1,0,0.5984916,1611 -18729,Cc1cccc(C)c1OCCCN1CCCC1,0,0.25765103,11899 -18735,Cc1ccc(OC(=O)c2ccccc2C(=O)OCC(F)(F)C(F)F)cc1,0,0.31651357,8764 -18737,Cc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1,0,0.087177016,22866 -18741,COC(=O)c1ccccc1OCCOc1ccccc1C(=O)OC,0,0.2081747,15196 -18768,COc1ccc(C(C)=O)cc1CSCCC#N,0,0.21318781,14842 -18814,CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1,0,0.32032594,8578 -18822,CCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)nc1C,0,0.09600938,22516 -18831,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.13269652,20592 -18841,COC(=O)Cn1c(=NC(=O)C(C)(C)C)sc2c(C)cc(C)cc21,0,0.2445688,12740 -18866,CCCCSc1ccc(NC(=O)c2cccnc2)cc1,0,0.25283906,12201 -18867,CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.14921547,19470 -18881,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1,0,0.29186782,9998 -18897,CC(NC(=O)Cc1c(F)cccc1Cl)C1CCCO1,0,0.14105584,20005 -18916,O=C(c1ccc(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.12705623,20935 -18923,CC1CCCCN1Cc1nc2ccccc2c(=O)[nH]1,0,0.200133,15780 -18937,CC(NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccccc1,0,0.51564586,2759 -18943,CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1C,0,0.3348741,7950 -18959,Cc1cccc(-n2cnc(C(=O)N/N=C/c3ccccc3)c2)n1,0,0.5679923,1983 -18968,O=C1c2ccsc2SCCN1Cc1c(Cl)cccc1Cl,0,0.36795264,6650 -18970,CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1Cl)NC(=O)OC(C)(C)C,0,0.22531939,14007 -18978,O=C(CSCc1c(F)cccc1Cl)NCC1CCCO1,0,0.07218629,23285 -18984,CCc1ccc(OCCCOc2ccc(C=O)cc2)cc1,0,0.51268536,2818 -18987,Cc1ccc(-c2cc(C)nc3nc(N)nn23)cc1,0,0.3270376,8285 -18992,COc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1,0,0.23541464,13324 -19008,O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1,0,0.16991316,17951 -19022,O=C(O)CC(c1cccc(Cl)c1)n1cccc1,0,0.22652261,13922 -19027,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(F)cc1,0,0.27347302,10997 -19053,CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1,0,0.34526324,7475 -19055,CCCCC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.1378631,20236 -19063,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21393472,14784 -19123,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)s1,0,0.3072405,9211 -19144,Cc1cc(N2CCCC2)c(C)cc1C=O,0,0.41082516,5186 -19167,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,0,0.36670363,6700 -19186,Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1,0,0.20453574,15469 -19190,Fc1cccc(C2NC(=S)NC3=C2N2CCC3CC2)c1,0,0.32344466,8438 -19202,COC(=O)C(O)(CC(=O)Nc1ccc(C)c(F)c1)C(F)(F)F,0,0.17266871,17728 -19234,Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1,0,0.34448722,7509 -19237,Cc1cc2ncn(S(=O)(=O)N(C)C)c2cc1C,0,0.2242926,14075 -19252,CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1,0,0.3372052,7847 -19262,CCN1C(=O)c2cccc3c(NC(=O)c4ccc(OC)c(OC)c4)ccc1c23,0,0.6489316,1105 -19303,O=C(Nc1ccccc1)N1CCCC1,0,0.24748859,12549 -19316,O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1F,0,0.20300514,15567 -19318,C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc(O)c(CC)c1=O,0,0.35907513,6964 -19322,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1,0,0.20205711,15644 -19338,COC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.31080887,9040 -19345,CCN(CC)C(=O)CC(c1ccccc1)c1ccco1,0,0.20005243,15782 -19356,Cc1ccc(SCCNC(=O)c2ccccc2C)cc1,0,0.25501108,12055 -19365,O=C(CCc1c[nH]c2ccccc12)NC1CC1,0,0.22528982,14009 -19390,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21,0,0.24065405,12999 -19411,Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1,0,0.42386994,4814 -19425,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.1752148,17564 -19444,Cc1nnc(NC(=O)c2c(F)cccc2F)s1,0,0.2119126,14922 -19449,CC1CCN(c2ncnc3nc[nH]c23)CC1,0,0.18908882,16561 -19457,CC(C)CO/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1,0,0.22603604,13960 -19516,CC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,0,0.24301879,12838 -19522,CCN=C(NCC)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.1694547,17986 -19531,CCOC(=O)CN/C(C)=C(\C#N)C(N)=O,0,0.21577245,14662 -19533,COc1cc(C(=O)Oc2cccc(C=O)c2)cc(OC)c1OC,1,0.66257966,995 -19546,O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.38518137,5999 -19558,NC1=NS(=O)(=O)NC1c1ccc(Cl)cc1,0,0.12711883,20934 -19559,Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3359385,7902 -19562,Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O,0,0.30834532,9154 -19565,CC(=O)Oc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1,0,0.15390636,19172 -19572,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Cl)cc1,0,0.49549508,3151 -19598,Cn1c(=O)c2c(nc(Oc3ccccc3)n2C)n(C)c1=O,0,0.21052374,15040 -19611,Cc1nccn1Cc1cccc2ccccc12,0,0.39893177,5535 -19633,CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.59613156,1641 -19644,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,0,0.31021684,9062 -19664,CC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F,0,0.26850328,11272 -19683,CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12,0,0.4320578,4593 -19692,O=C(O)c1cc(NCc2ccc(F)cc2)ccc1N1CCOCC1,0,0.16771205,18125 -19698,CCCCCCCCCOC(=O)C(CC(=O)O)N1CCOCC1,0,0.18776642,16671 -19723,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccccc1,0,0.31231692,8964 -19736,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0,0.49227133,3209 -19746,CC(=O)c1c(COC(=O)c2ccccc2)nc2ccccc2[n+]1[O-],0,0.3146004,8864 -19758,CCCCn1c(O)c(C(CC)=NCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.22863764,13775 -19764,Cc1ccc(-c2ccccc2NC(=O)CCl)o1,0,0.90993124,49 -19767,CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12,0,0.21315727,14843 -19781,COc1ccc(C(=O)COc2nc(C)cc(C)c2C#N)cc1,0,0.47931802,3477 -19791,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3)sc2=O)c1,0,0.44428128,4270 -19856,Cc1ccc(O)c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1,0,0.5081866,2902 -19859,CC(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.14521441,19718 -19864,CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.3813903,6140 -19873,CCc1n[nH]c(=O)c2cc3oc(C)cc3n12,0,0.24215613,12899 -19876,O=C(CN1CCN(C2CCCCC2)CC1)c1c[nH]c2ccccc12,0,0.13213724,20631 -19877,Cc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1,0,0.5873054,1739 -19878,Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1,0,0.2624004,11627 -19887,C=CCN(Cc1cccc(OC)c1OC)S(=O)(=O)N(C)C,0,0.35074222,7252 -19923,CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1,0,0.7503652,469 -19936,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1,0,0.38296005,6090 -19941,C=CCN1C(=NC(=O)CC)SC2CS(=O)(=O)CC21,0,0.1713085,17830 -19954,COC(=O)Cc1c(C)nc2nc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.2919214,9995 -19971,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1,0,0.2334051,13441 -19982,COC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.24768344,12536 -19987,N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1,0,0.37903354,6224 -20031,CC(=O)Nc1nnc(SCc2ccccc2F)s1,0,0.08921165,22795 -20040,CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(CCC)C3C2=O)cc1,0,0.21793671,14511 -20065,Cc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1,0,0.30249438,9436 -20078,O=C(CN1CCOCC1)c1c[nH]c2ccccc12,0,0.17564732,17529 -20081,Cc1ccccc1N1CC(=O)N(c2ccccc2C)CC1=O,0,0.4629538,3831 -20109,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Oc1ccccc1,0,0.5210864,2674 -20122,CC1=CC(=O)C=CC1(C)C(Cl)Cl,0,0.3226715,8468 -20142,CC(C)N=C(NC#N)SCc1ccc(Br)cc1,0,0.36205095,6875 -20152,CCC(CO)NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.26035324,11731 -20185,COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O,0,0.27160767,11101 -20186,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1OC,0,0.18200415,17076 -20188,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C,0,0.39291993,5725 -20195,NCCCN1CCOCC1,0,0.2722647,11072 -20200,CCCCNC(=O)n1c(=O)oc2ccc(Cl)cc21,0,0.2029588,15575 -20201,CCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O,0,0.37246093,6471 -20202,CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1,0,0.29069555,10062 -20237,C=CCN(CC=C)Cc1c(O)ccc2c1oc(=O)c1ccccc12,0,0.78240234,332 -20254,COC(=O)NCc1ccc2c(c1)OCO2,0,0.18143798,17111 -20287,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(OC)c1,0,0.4002667,5492 -20330,COC(=O)[C@H](CCSC)NC(=O)NCCc1ccc(F)cc1,0,0.16048546,18680 -20346,CCCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)c1,1,0.50327295,2987 -20364,O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc4C3)ncc21,0,0.6826747,857 -20415,CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.26410234,11537 -20433,Cc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1,0,0.14615485,19661 -20467,COC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.19349253,16223 -20482,CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1,0,0.67576224,896 -20497,Cc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5963366,1636 -20509,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CC(C)OC(C)C1,0,0.17457685,17599 -20519,COC(=O)CSc1nc(NC#N)nc(NC(C)C)n1,0,0.18682985,16745 -20521,C=CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.22006573,14365 -20550,CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3,0,0.25446057,12092 -20556,O=C(CCC(=O)NC1CCCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.13269176,20594 -20567,CC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)C(=O)NC1(N)C2C,0,0.3593617,6959 -20571,O=C(NC1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1,0,0.24207535,12904 -20626,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1C,0,0.1708028,17884 -20657,CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.37711373,6290 -20661,COc1ccc(C(=O)c2ccc(OC)c3cccc(O)c23)cc1OC,0,0.7530227,458 -20669,CNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.052838083,23640 -20671,CC(C)CC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.31693888,8750 -20683,CSCC[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)O,0,0.2849581,10383 -20690,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,0,0.63517356,1205 -20693,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1,0,0.33579347,7907 -20704,Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2,0,0.9238766,38 -20723,COc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1,0,0.450811,4105 -20726,NC1=NS(=O)(=O)NC1c1cccc(Cl)c1,0,0.18031679,17195 -20734,COc1ccccc1NC(=O)c1nn(C)cc1Br,0,0.2927693,9932 -20745,CSc1nc(C)cc(C)c1C#N,0,0.35499138,7098 -20749,COC(=O)CNC(=O)CN1C(=O)N(c2cccc(Cl)c2)C(N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C,0,0.14359191,19839 -20754,CCN1C(=O)N(c2ccc(Cl)cc2)C(C)=CC1(C)C,0,0.35005063,7282 -20757,O=C(c1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.31390163,8894 -20760,C(=N/n1cnnc1)\c1cccn1-c1ccccc1,0,0.3340959,7988 -20767,Brc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0,0.37023336,6564 -20772,O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1,0,0.3580485,7000 -20777,CN(C)CCNC(=O)C1CCCNC1=O,0,0.11197102,21804 -20822,Cc1c(NC(C)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.346272,7418 -20841,COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.4503671,4117 -20842,CC(=O)c1ccc2c3c(cccc13)CC2,0,0.4423696,4319 -20853,O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1,0,0.35341948,7145 -20859,CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.17591636,17511 -20863,O=C1CC(C(=O)Nc2ccccc2)C2(CCCCC2)O1,0,0.20397612,15497 -20878,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(O)c2)no1,0,0.26337516,11582 -20888,CN1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1,0,0.14910573,19474 -20903,CN=Cc1c(NC)nc2c(C)cccn2c1=O,0,0.5524674,2172 -20908,CCNc1nc(NCC)nc(Oc2ccc(N)cc2)n1,0,0.42945284,4674 -20913,Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1,0,0.73983043,511 -20919,CSCCC(C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.12833293,20860 -20929,COc1ccccc1C=NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.5226203,2643 -20933,O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.1993544,15822 -20945,C=CCC1c2cccc(C(=O)OC)c2C(=O)N1c1ccccc1,0,0.21029967,15057 -20953,COC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.37924585,6222 -20960,CCCC(O)(CCC)C(=O)NNc1ccccc1,0,0.27657452,10810 -20968,CC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21,0,0.33817032,7805 -20971,COc1cccc(-c2cc(C(=O)O)[nH]n2)c1,0,0.15715581,18907 -20976,CCOC(=O)c1sc(C)c2c1NC(C)(c1ccccc1)NC2=O,0,0.43353915,4553 -21010,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CC(C)OC(C)C1,0,0.2244228,14069 -21024,S=c1[nH]nc(-c2ccccc2)o1,0,0.17810503,17359 -21033,CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.25789353,11880 -21042,Cc1ccc(C(=O)c2cn[nH]c2-c2ccccc2O)cc1,0,0.5438479,2319 -21043,O=C(c1ccccc1)c1cn[nH]c1-c1ccccc1O,0,0.42992222,4661 -21046,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Br)c3N2)cc1,0,0.17550352,17543 -21072,CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2,0,0.3079621,9176 -21079,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1ccc(OC)c(OC)c1,0,0.49441338,3177 -21144,CCOC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC,0,0.15783879,18861 -21149,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3N)ccc21,0,0.6847411,842 -21218,COC(=O)COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.19354056,16217 -21220,O=Cc1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.42295012,4851 -21228,CCn1c(NC(=O)c2ccccc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.46659887,3763 -21234,COc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1,0,0.1954842,16068 -21235,CN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1,0,0.21312186,14845 -21249,CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S,0,0.5403583,2382 -21268,CC(=NCc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.23239216,13510 -21274,CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3,0,0.45338258,4026 -21306,CCOc1ccc(-c2noc(CCCC(N)=O)n2)cc1OC,0,0.23004052,13682 -21307,COc1ccc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.17845684,17320 -21313,NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3,0,0.22735554,13858 -21319,CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccccc2)cc1,0,0.19198151,16344 -21323,CCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.5247669,2612 -21364,Cc1nc(SCC(=O)NCc2ccccc2)c2oc3ccccc3c2n1,0,0.21071555,15026 -21378,CCc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.15346803,19205 -21423,CC(C)CCN=Cc1c(O)n(-c2ccccc2)c(=O)c2ccccc12,0,0.34902203,7314 -21437,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.23723005,13202 -21447,COc1ccc(CCn2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1OC,0,0.19866669,15854 -21451,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.22907858,13740 -21452,Cc1ccccc1OCCN=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.08813523,22840 -21461,COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccnc3)n2)cc1,0,0.51756096,2732 -21493,C=CCn1c(O)c(C(C)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.34970334,7289 -21500,C(=N/n1cnc2ccccc21)\c1cccnc1,0,0.15181273,19310 -21509,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1=O,0,0.4882631,3303 -21557,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)cc1,0,0.22322643,14147 -21559,Cc1ccc(SCc2[nH]nc3c2C2(C(=O)Nc4ccc(F)cc42)C(C#N)=C(N)O3)cc1,0,0.27789158,10744 -21564,Cc1nc(NCCc2ccccc2)c2oc3ccccc3c2n1,0,0.51945317,2701 -21605,Nc1nc2ccccc2nc1N1CCCC1,0,0.37348473,6431 -21642,COCCn1c(-c2ccccc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.3797672,6206 -21645,O=C(Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1)c1ccccc1,0,0.5016043,3025 -21652,COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12,0,0.40605626,5306 -21662,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccccc1O,0,0.5288285,2554 -21673,Cc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21,1,0.57746345,1880 -21676,C/C(Cl)=C/CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.23421504,13388 -21683,Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CC(N)=O)n(C)c1=O,0,0.12838522,20855 -21706,COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1,0,0.6692037,945 -21730,C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.7825462,331 -21760,COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1,0,0.5855197,1761 -21763,COc1ccccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.38634917,5953 -21798,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.18686716,16742 -21805,CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4,0,0.68401635,848 -21806,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3,0,0.5667423,1994 -21831,CCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.06283419,23497 -21840,CC(C)CNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,1,0.9580385,17 -21852,COCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.41117427,5173 -21860,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2Cl)o1,0,0.1291034,20809 -21882,CCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.41281733,5125 -21893,CCOn1c(SC(C)C)nc2ccccc2c1=O,0,0.19514775,16095 -21897,CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O,0,0.3429914,7587 -21916,Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.271396,11116 -21917,COC(=O)CSc1nc2ncccc2[nH]1,0,0.15244757,19274 -21923,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cccs1,0,0.53110313,2516 -21925,CC(CO)Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.48114073,3431 -21947,CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1OCC,0,0.20493388,15433 -21955,CCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1,0,0.21179122,14932 -21956,N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1,0,0.5079607,2906 -21971,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.10878453,21955 -21985,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1,0,0.14656141,19636 -22011,COCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.19054429,16459 -22030,Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)ccc1F,0,0.34447822,7510 -22041,CC(c1ccco1)N(C(=O)COc1ccccc1[N+](=O)[O-])c1ccccn1,0,0.3602371,6935 -22044,O=C(CSCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.12087659,21293 -22048,CN(C)S(=O)(=O)c1cccc(N=c2scc(-c3ccc4c(c3)NC(=O)CO4)n2CC2CCCO2)c1,0,0.4123765,5144 -22050,CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.26538625,11460 -22051,O=C(O)CSc1nccn1-c1cccc(Cl)c1,0,0.1389365,20153 -22063,CCc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1,0,0.108896844,21947 -22109,Cc1ccc(-n2ccnc2SCC(=O)O)c(C)c1,0,0.121958785,21238 -22137,Cc1ccc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.6022166,1572 -22162,Cc1ccc(C)c(-n2ccnc2SCC(=O)O)c1,0,0.17115,17846 -22179,CCOc1ccc2[nH]c(=S)[nH]c2c1,0,0.35565722,7071 -22193,Cc1cnc(NC(=O)C2CCCC2)s1,0,0.3210686,8544 -22194,CCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.11787824,21464 -22214,CCCC(C(=O)Nc1nccs1)c1ccccc1,0,0.30327073,9396 -22219,CCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OCC)c1OCC,0,0.10927245,21926 -22268,COC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C,0,0.12292318,21184 -22275,O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.7967096,275 -22281,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.14897482,19478 -22288,Cn1cnnc1SCC(=O)Nc1c(F)cc(F)cc1Br,0,0.10229155,22249 -22306,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.29255646,9947 -22315,Cc1ccc(C2=CSC3=NS(=O)(=O)CCN23)cc1C,0,0.294071,9869 -22316,CC1Cc2ccccc2N1Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1,0,0.5338607,2479 -22321,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12820816,20872 -22337,Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C,0,0.63227755,1235 -22367,CC(N=c1ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1,0,0.19440828,16149 -22370,CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O,0,0.23470236,13360 -22379,Cc1csc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2)n1,0,0.28294066,10490 -22382,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C,0,0.16284716,18490 -22388,CCCn1c(N)c(C(c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.34932962,7304 -22394,CC(Sc1nnc2ccccn12)C(=O)N1CCc2ccccc2C1,0,0.2355917,13311 -22395,CN(Cc1cccs1)C(=O)CSc1nnnn1C,0,0.12315452,21166 -22407,Cc1csc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.04545997,23697 -22428,COc1ncnc2c1cnn2-c1ccccc1,0,0.39004657,5818 -22454,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.112416506,21779 -22458,COc1ccc(CNC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc1,0,0.18443738,16909 -22465,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2CC(C)C)cc1,0,0.18202491,17073 -22466,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2C(C)C)cc1,0,0.19837785,15878 -22482,COc1ccc(-n2cnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.1353942,20409 -22495,Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(F)(F)F)c12,0,0.5850411,1765 -22519,O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NCc1cccs1,0,0.20475774,15453 -22531,Cc1cc(C)cc(NC(=O)CN2CCN(c3ncccn3)CC2)c1,0,0.15590075,19016 -22544,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1,0,0.1495506,19452 -22552,CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.1873065,16705 -22554,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)on3)c2)cc1,0,0.12896883,20823 -22557,Clc1ccc(Cl)c(Oc2ccc(Oc3nc(Cl)ccc3Cl)cc2)n1,0,0.77379817,374 -22588,CC(c1ccco1)N(C(=O)C12CC3CC(CC(C)(C3)C1)C2)c1ccccn1,0,0.19288696,16275 -22628,Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1,0,0.26637894,11394 -22689,CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)O)n2CC(C)C,0,0.17123964,17838 -22713,CC(SCc1cn2cc(Cl)ccc2n1)C(=O)O,0,0.2111404,14989 -22729,Cc1cnc(C(=O)OCC(=O)N(C(C)C)C(C)C)cn1,0,0.13606398,20362 -22730,Cc1csc(Nc2ccccc2C(F)(F)F)n1,0,0.2772907,10772 -22735,O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl,0,0.2552499,12038 -22778,CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C,0,0.41790605,4992 -22800,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.23429897,13382 -22848,CCSc1nnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,0,0.29461142,9843 -22858,C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O,0,0.24611929,12636 -22870,O=C(OCc1ccc(Cl)cc1Cl)c1cccnc1Cl,0,0.34401238,7539 -22884,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O,0,0.1388852,20159 -22885,CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.2009963,15718 -22902,COc1cccc(Sc2ccccc2/C=N/NC(N)=O)c1,1,0.6686006,950 -22904,COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1OC,0,0.28436285,10415 -22908,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.7302309,571 -22910,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CC)cc3)nnc12,0,0.2090489,15143 -22911,O=C(O)CCn1nnc(-c2ccccc2)n1,0,0.16550283,18289 -22914,O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.2468873,12588 -22931,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.0474417,23684 -22949,Cc1ccc(CNC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.31471387,8857 -22974,CCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.22709909,13875 -22978,FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)c1,0,0.5182657,2718 -22980,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1235229,21137 -23009,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1,0,0.12962173,20776 -23041,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1,0,0.45752442,3946 -23058,CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.28245503,10515 -23060,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1,0,0.19409233,16174 -23067,CC(CCc1ccccc1)NC(=O)c1ccc(Cl)nc1,0,0.30779564,9185 -23080,CCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.14522825,19716 -23107,Cc1ccc(-c2cc(C(=O)Nc3ccccn3)c3ccccc3n2)o1,0,0.6659391,964 -23119,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1,0,0.22729836,13862 -23127,NNC(=O)c1cc2c(s1)CCCCCC2,0,0.46951097,3694 -23141,CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nccs1,0,0.11062023,21863 -23155,N=C1C(=O)OCC1c1ccccc1NC(=O)Nc1ccccc1,0,0.48852202,3294 -23163,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1,0,0.17840357,17324 -23168,C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C,0,0.101420596,22277 -23177,O=C(NNC1=NCCC1)c1cccc(Br)c1,0,0.27464584,10911 -23186,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1,0,0.51168483,2834 -23188,COc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.77971053,351 -23200,COC(=O)c1nc(NC(=O)c2ccccc2)n[nH]1,0,0.19000341,16505 -23210,CCCCN(C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,0,0.27993092,10643 -23220,CC(C)=CC(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.17701465,17432 -23223,CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1,0,0.12776548,20900 -23234,Clc1ccc(-c2nnc(-c3ccccc3)nc2-c2c[nH]c3ccccc23)cc1,0,0.42615557,4766 -23237,Cc1cnc(C(=O)Nc2nccs2)cn1,0,0.3041603,9355 -23275,CCN(CC)c1ccc(/C=c2\sc3nc4ccccc4n3c2=O)c(O)c1,1,0.7306444,567 -23276,CCCC(C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.3883801,5894 -23292,Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.1176454,21479 -23295,C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C,0,0.31088755,9038 -23307,COc1ccc(-c2nnc(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1,0,0.16296011,18487 -23309,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C)o2)NC(=O)N1,0,0.53343123,2490 -23312,Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.28667918,10274 -23323,O=C(Cn1nc2ccccc2n1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O,1,0.79652756,276 -23333,Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1Cl,0,0.3209116,8553 -23369,CC(C)CCC(C)N=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.39523923,5647 -23370,O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCc2ccccc2C1,0,0.34899926,7315 -23376,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1Cl,0,0.40126657,5454 -23385,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2cc(C)ccc2C)o1,0,0.24134195,12959 -23422,c1ccc2sc(N3CCOCC3)nc2c1,0,0.29208115,9984 -23438,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1C,0,0.19193988,16347 -23449,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1,0,0.4849614,3370 -23459,C/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.09606832,22515 -23467,CCOc1ccccc1NC(=O)COn1nnc2ccccc21,0,0.19660182,15997 -23481,CCCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.33597508,7899 -23506,COc1cc2c(cc1NC(=S)Nc1cccc(C(F)(F)F)c1)oc1ccccc12,0,0.55825174,2091 -23537,COC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2ccccc2)c1C,0,0.18749891,16691 -23558,Cc1cccc(N=C2N=C(N)c3ccccc32)c1,0,0.54113126,2371 -23592,c1ccc(CCNc2nc3ccccc3s2)cc1,0,0.45681068,3961 -23634,O=C(Nc1cccnc1)c1cc(F)cc(F)c1,0,0.24477199,12729 -23660,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.22296472,14173 -23667,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(-c2ccccn2)n1,0,0.12979075,20763 -23695,COc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1OC,0,0.16504674,18321 -23701,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.06768882,23395 -23715,CCOc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.1698417,17958 -23720,Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.2738402,10963 -23724,Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1,0,0.47330922,3609 -23740,O=C(O)c1cc2ccccc2c(=O)s1,0,0.13269027,20596 -23773,C=CCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1,0,0.8081371,244 -23777,CCOC(=O)Nc1nc2ccccc2s1,0,0.39880714,5541 -23801,CCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.24174568,12926 -23825,CC(=O)Nc1ccc(OCC(=O)NC(C)C(C)C)cc1,0,0.13068558,20724 -23838,CCCNC(=O)NC(=O)COC(=O)c1oc2ccc(OCC)cc2c1C,0,0.33727115,7845 -23841,Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1,0,0.10405961,22186 -23850,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.3571896,7018 -23852,CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.17107566,17848 -23853,CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)n[nH]c2=O)cc1,0,0.1909183,16425 -23860,C=CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.28084168,10594 -23871,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn12,0,0.21994838,14369 -23875,Cc1ccccc1-c1nn[nH]n1,0,0.21028431,15058 -23896,Cc1cc2ncn(-c3ncnc4sc5c(c34)CCCC5)c2cc1C,0,0.5639569,2032 -23907,O=C(N/N=C/c1ccc(Br)cc1)c1ccccc1-n1cccc1,1,0.70034915,745 -23943,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1,0,0.282167,10530 -23949,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(N)s1,0,0.11517531,21617 -23956,CNC(=O)CSc1nc(N)c2c3c(sc2n1)CCC3,0,0.37444657,6392 -23978,COc1ccccc1NC(=O)Oc1ccc(C(C)=O)cc1,0,0.2510844,12320 -23987,O=C(O)c1ccccc1CSc1ncn[nH]1,0,0.06942931,23347 -24010,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.23132281,13587 -24011,CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1,0,0.4435977,4292 -24012,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-],0,0.36250353,6849 -24030,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C,0,0.25562623,12013 -24034,COc1ccccc1N1CCN(Cc2cccs2)CC1,0,0.28175437,10545 -24038,COc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1,0,0.3077027,9190 -24072,COC(=O)c1sccc1NC(=O)c1ccc(Br)s1,0,0.26563364,11448 -24098,COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2,0,0.2522253,12232 -24110,Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1,0,0.07870864,23124 -24120,COc1ccc(Cl)cc1N/C(N)=N/c1nc(CSc2ccc(C)cc2)cc(=O)[nH]1,0,0.3433164,7571 -24121,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.34237272,7614 -24125,Cc1cccc(C2NS(=O)(=O)N=C2N)c1,0,0.12611885,20993 -24136,O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cn1,0,0.3966341,5608 -24142,Nc1c(C(=O)O)nnn1Cc1ccccc1,0,0.093536526,22610 -24143,Cn1cnnc1SCc1ccccc1,0,0.12860997,20841 -24147,O=C(Nc1cccc(O)c1)c1cnn2cccnc12,0,0.24169743,12929 -24162,O=C(NCCc1ccccc1)c1nc2ncccn2n1,0,0.24534176,12689 -24164,Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C,0,0.4054268,5327 -24205,Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C(C)C)s3)ccc12,0,0.21681261,14589 -24216,COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,0,0.19547123,16070 -24222,CCOC(=O)C(=O)Nc1ccccc1C(N)=O,0,0.20815037,15197 -24230,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.3671615,6684 -24239,N/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-],0,0.6861941,832 -24258,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1,0,0.12649396,20977 -24262,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1,0,0.15076268,19364 -24268,O=C(O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)cc2)cc1,0,0.11876974,21420 -24270,O=C(O)CSc1nc2ccccc2[nH]1,0,0.09357553,22608 -24281,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.11504136,21626 -24304,O=C1c2ccccc2NC2(CCCC2)N1O,0,0.272516,11052 -24314,CCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.2902923,10079 -24319,Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(N)cc3)n2)n1,0,0.6399178,1175 -24335,Cc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.4348732,4521 -24339,Cc1cc(C)nc(NC(=O)c2ccc(Cl)c(Cl)c2)n1,0,0.47494903,3570 -24342,Nc1nnc(-c2ccccc2)s1,0,0.2737977,10968 -24350,CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.52012306,2688 -24366,CN(C)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1,0,0.13786805,20235 -24412,CCCn1c(SCC(=O)c2cc(C)c(C)cc2C)n[nH]c1=O,0,0.1248111,21069 -24414,CC(C)NC(=O)NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1,0,0.15520346,19071 -24419,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccc(Cl)cn1,0,0.09324174,22629 -24431,CCOc1ncccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.10036471,22326 -24432,O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cnccn1,0,0.54199487,2349 -24445,CN1Cc2cc(C(=O)c3ccccc3O)cnc2NC1=O,0,0.4326288,4578 -24448,CCOc1ccc2nc(SCC(=O)c3ccc(Cl)s3)sc2c1,0,0.5140367,2786 -24451,CCN(CC)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.28372106,10452 -24471,CCCCCCN1CC(O)=C(c2ccccc2)C1=N,0,0.34438765,7519 -24472,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.069173805,23354 -24498,Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1,0,0.30024564,9556 -24515,O=C(CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F,0,0.0917361,22691 -24526,CCOc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)[nH]c2c1,0,0.2585781,11840 -24528,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCC)c2C)n1,0,0.0955158,22530 -24547,CCCc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1,0,0.37591463,6334 -24578,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1OC,0,0.23294616,13475 -24605,CCN(CC)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl,0,0.19217496,16332 -24617,CC(=O)NC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.09884016,22396 -24621,COc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1,0,0.11495527,21633 -24624,COc1ccc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.06667635,23421 -24626,COc1ccccc1-n1cnnc1SCC(=O)NCc1cccs1,0,0.19465704,16133 -24636,O=C1CN(CC(=O)Nc2ccc(Cl)cc2)CCN1,0,0.10010723,22344 -24643,COc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)c1,0,0.18551439,16831 -24648,Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.07494479,23234 -24650,Brc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1,0,0.46424586,3804 -24687,COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OC,0,0.12762529,20911 -24695,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.30103797,9510 -24702,Cc1ccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(Br)c1,0,0.39727768,5587 -24722,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.46183702,3849 -24731,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.46831176,3723 -24740,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1,0,0.3278604,8244 -24741,CC(=O)Nc1sc2c(c1C(c1ccc(Cl)cc1)N1CCOCC1)CCCC2,0,0.56066364,2066 -24751,CC(C)CCNC(=O)c1ccc2nc[nH]c2c1,0,0.32483414,8368 -24764,COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl,0,0.16475818,18343 -24795,C[C@@H](C(=O)NCc1ccccc1)N1C(=O)C2CC=CCC2C1=O,0,0.08442379,22954 -24805,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.2392065,13080 -24839,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1C,0,0.18558192,16824 -24845,CC(C)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.14717363,19591 -24847,CCCN(CCC)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.4748121,3574 -24851,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.18405658,16934 -24859,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.21145786,14963 -24872,O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.27568114,10853 -24929,O=P(C(Cl)Cl)(N1CCCCC1)N1CCCCC1,0,0.27346307,10998 -24937,COc1ccc(NS(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1,0,0.43027347,4648 -24958,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2nccs2)cc1,0,0.2175937,14541 -24965,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C)s2)C(C)C)c1,0,0.069642864,23343 -24978,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1,0,0.44942287,4144 -25003,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.09740159,22463 -25026,N#Cc1ccsc1NC(=O)CN1CCCCC1,0,0.17679772,17447 -25053,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.057112288,23583 -25055,CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,0,0.19968972,15805 -25070,O=C(CCl)Nc1ccccc1Sc1ccccc1,0,0.8409788,170 -25075,CCN(CC)c1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.11491541,21638 -25105,Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1C,0,0.37158453,6505 -25132,CCOC(=O)C1Sc2[nH]c(=O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC,0,0.16324039,18470 -25158,O=C(CSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1,0,0.18183452,17086 -25200,CCOc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.29692972,9724 -25216,COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OC)cc1,0,0.2605005,11719 -25235,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.10889224,21948 -25242,O=[N+]([O-])c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.4417133,4339 -25245,COc1ccc(CCNC(=O)CSc2ncn[nH]2)cc1,0,0.0930084,22636 -25246,CCOC(=O)CSCc1cn2cc(Cl)ccc2n1,0,0.23280524,13484 -25282,CC(C)C(C)NC(=O)COc1ncnc2ccccc12,0,0.14475001,19756 -25300,CC1Cc2ccccc2N1C(=O)CSc1ccccc1,0,0.14805867,19539 -25306,CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.10253408,22243 -25371,CCOC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.31859824,8662 -25382,Cc1ccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)cc1,0,0.39060143,5800 -25393,Cc1cc(C)c2[nH]c(=S)cc(C)c2c1,0,0.5273748,2569 -25414,Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1C,0,0.1358373,20382 -25423,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.3807789,6162 -25426,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.21934749,14410 -25435,Cc1ccc(CC2S/C(=N/c3ccccn3)NC2=O)cc1,0,0.46509588,3792 -25455,Cc1occc1C(=O)Nc1cccc(C(=O)O)c1,0,0.118129894,21452 -25466,O=C(Nc1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.29205182,9987 -25474,COc1ccc(N2CCN(CCC(N)=O)CC2)cc1,0,0.14298855,19878 -25484,O=C(O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.1416324,19958 -25489,O=C(O)CSc1nc2ccccc2c(=O)[nH]1,0,0.066563666,23423 -25500,CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.25114664,12313 -25504,Cc1ccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1,0,0.52727413,2571 -25516,CSc1ccc(Cl)c(C(=O)NC2CCCC2)c1,0,0.30017403,9559 -25535,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(Cl)cc1,0,0.19118851,16400 -25542,COc1ccc(NC2=NCCC2)cc1,0,0.26292098,11603 -25586,Cc1cc(C)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)c1,0,0.18316977,17004 -25605,Cc1nnc(SCC(=O)NC2CCCCC2)n(N)c1=O,0,0.1280028,20884 -25617,O=C(COc1ccccc1)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)COc2ccccc2)c1,0,0.18150812,17106 -25622,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.3159813,8789 -25627,FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2)CC1,0,0.25225133,12229 -25630,O=C(O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.11413191,21678 -25652,CCOc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc1,0,0.8577079,125 -25680,COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.13764387,20252 -25687,C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.35484627,7105 -25691,Cc1ccc(CNC(=O)CCC(=O)c2cccs2)cc1,0,0.10500055,22141 -25720,C/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1Cl,0,0.11549369,21601 -25722,Cc1cccc(C)c1NC(=S)NN1CCN(C)CC1,0,0.26531443,11467 -25807,O=C(Nc1cccnc1)C1CC(c2ccccc2O)=NO1,0,0.33882904,7772 -25816,COc1ccc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2c1,0,0.261217,11679 -25822,CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1,0,0.10250427,22244 -25840,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.14190598,19945 -25871,O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1,0,0.18210612,17068 -25882,CCNC(=O)COc1cccc2ccccc12,0,0.24109767,12974 -25909,Cc1ccccc1NC(=O)C(C)O/N=C/c1cccc([N+](=O)[O-])c1,0,0.37745872,6281 -25918,CC(Sc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24103633,12979 -25937,COc1ccc(/C=N/NC2=NCCCCC2)cc1,0,0.49584532,3146 -25965,COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccc(F)cc3)c2N)cc1,0,0.7889912,301 -25979,CC(=O)Nc1sc2c(c1C(c1ccc(F)cc1)N1CCOCC1)CCCC2,0,0.45091036,4101 -26024,CCOc1cc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc(OCC)c1OCC,0,0.4266094,4750 -26048,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.20186748,15661 -26078,CC(C)(C)c1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.23853755,13125 -26082,O=C(COC(=O)C1CC1)NCc1ccccc1Cl,0,0.13971154,20085 -26091,CCOc1ccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.1546272,19115 -26103,CC(NC(=O)c1ccc(N(C)C)cc1)C1CC2CCC1C2,0,0.24695508,12584 -26115,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC(=O)NC1CCCCC1,0,0.16079928,18660 -26120,CCN=C1SC(CC(=O)NCCc2ccc(OC)cc2)C(=O)N1CC,0,0.0731246,23262 -26131,CC(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.26167622,11661 -26133,Cc1c(C(=O)NCc2cccs2)oc2ccc(Br)cc12,0,0.32657087,8307 -26147,COC(=O)c1ccc(OCC(=O)NC(C)(C)C)cc1,0,0.14986521,19429 -26182,CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1,0,0.2358318,13301 -26205,Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1C,0,0.3899385,5823 -26214,COC(=O)c1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2OC)cc1,0,0.38312098,6086 -26245,O=C(NNC(=S)Nc1ccccc1)c1cccc(Br)c1,0,0.4199611,4931 -26258,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.40851724,5249 -26267,CCOc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1,0,0.53329986,2491 -26290,CCCCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,0,0.48281348,3406 -26306,Cc1ccc(S(=O)(=O)NCCCCCC(N)=O)cc1,0,0.1766483,17458 -26324,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1,0,0.2673057,11336 -26330,COc1ccccc1NC(=S)NNC(=O)c1ccc(O)cc1,0,0.43115804,4628 -26335,CN(C)C(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.11550873,21600 -26374,CCOc1ccc(Br)cc1S(=O)(=O)NCCN(C)C,0,0.21705167,14571 -26395,CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.14524777,19715 -26397,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCc1ccc2c(c1)OCO2,0,0.12419119,21107 -26400,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.10530176,22121 -26401,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(C)s1,0,0.24960658,12420 -26435,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccc(OC)c(OC)c2)cc1,0,0.19784649,15912 -26437,CC(=O)c1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.20607303,15346 -26456,CC(C)CC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.11277652,21754 -26485,Cc1cccc2c(C(=O)O)c3c(nc12)CCCCC3,0,0.27103114,11141 -26511,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC,0,0.51185447,2831 -26516,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)CC1,0,0.20207678,15642 -26520,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cc(C)ccc2C(C)C)cc1,0,0.28875238,10165 -26521,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1,0,0.30326813,9397 -26544,CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.22874421,13762 -26551,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(C)c2)c2cccc3cccnc23)cc1,0,0.7649153,406 -26584,O=c1cc(CO)occ1OCc1ccccc1,0,0.2825035,10511 -26595,COc1cc2c(cc1OC)C(=O)CCS2,0,0.35791788,7002 -26602,CCN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.22251716,14199 -26609,CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1,0,0.16522416,18311 -26612,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.20328683,15539 -26631,Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1C,0,0.292334,9965 -26639,Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)no1,0,0.26897052,11243 -26666,NS(=O)(=O)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.2447577,12730 -26689,COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.3104439,9053 -26690,CCc1cc2c(=O)[nH]c(Cc3ccc(Cl)cc3)nc2s1,0,0.54510754,2303 -26696,CCn1ncc(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CCC23C)c1C,0,0.6107626,1464 -26699,C/C(=N\NC(=O)c1csc2ccccc12)c1ccc(O)cc1,0,0.74022126,508 -26700,CCc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1,0,0.4679927,3734 -26708,NC(=O)C1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,0,0.12667994,20962 -26718,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2c(c1)OCO2,0,0.3992549,5520 -26727,COc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.3435637,7555 -26741,CCSc1c(-c2ccccc2)nc2c(C)cccc2c1C(=O)O,0,0.5422695,2343 -26786,COc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.40340218,5401 -26787,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,0,0.5416947,2356 -26788,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.1852009,16859 -26814,N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)c1cccc(Cl)c1,0,0.63682765,1195 -26816,CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(=O)OC)c2c1N,0,0.2578345,11885 -26828,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1,0,0.5409942,2373 -26874,CN(C)/N=C/c1c(O)ccc2ccccc12,0,0.6644871,979 -26900,Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C,1,0.7716022,382 -26901,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1-2,0,0.8458089,161 -26927,Cc1cc(Cl)ccc1OC(C)C(=O)NCCCCc1ccccc1,0,0.19326334,16239 -26928,Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.49780253,3112 -26944,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12,1,0.37266877,6461 -26946,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0,0.23721538,13203 -26948,CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(Br)cc1,0,0.29278496,9930 -26954,CCOC(=O)c1nn(-c2cccc(Cl)c2)c(C)c1C(C)=O,0,0.32216,8498 -26962,O=C(NCCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.16922265,18001 -26967,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1,0,0.44631717,4226 -26968,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,0,0.17797107,17369 -26977,Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(Cl)c3)c2n1,0,0.50223136,3010 -27019,CCOC(=O)c1ccc2cccc(C)n2c1=O,0,0.23886673,13102 -27030,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1,0,0.1054919,22108 -27041,CC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C,0,0.47165304,3648 -27047,Cc1cc(C(=O)N/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)ccc1[N+](=O)[O-],0,0.27408582,10940 -27076,Clc1ccc(-c2nnc(-c3ccccc3)nc2N2CCSCC2)cc1,0,0.3109901,9033 -27086,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1,0,0.63950175,1178 -27087,COc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.20208073,15641 -27119,CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.27632374,10822 -27130,CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1,0,0.7558105,443 -27133,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3)nc12,0,0.5962223,1638 -27134,CCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C,0,0.544254,2311 -27150,CCCSC(=O)N(CC)CC(=O)Nc1c(CC)cccc1CC,0,0.13489178,20445 -27152,C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(Cl)s1,0,0.5981854,1616 -27160,O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1,1,0.66966265,939 -27164,Cc1ccc(Cl)cc1NC(=O)c1ccc(CSc2nnnn2C)cc1,0,0.24621448,12629 -27210,COc1ccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1,0,0.48271912,3408 -27216,Cc1n[nH]c(=S)c2nn(-c3ccccc3F)c(C)c12,0,0.49882206,3089 -27236,O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1,0,0.5963847,1635 -27243,COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1C,0,0.40885943,5238 -27252,COC(=O)c1cc2ccccn2c2c(C(=O)OC)c(C(=O)OC)cc1-2,0,0.45374644,4013 -27259,Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1ccccc1,0,0.6097375,1475 -27262,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.09840043,22422 -27268,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,1,0.5725923,1924 -27275,CC(C)c1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.34453225,7507 -27289,COC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccc(OC)cc1,0,0.217071,14569 -27318,Nc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1,0,0.5620529,2042 -27326,CCCSc1nn2c(=O)c3ccccc3nc2s1,0,0.18338005,16988 -27330,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.20684016,15291 -27335,Cn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.62450254,1314 -27337,COc1ccc(OC)c(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)c1,0,0.4452296,4246 -27362,CCOc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21,0,0.5788258,1865 -27363,Cc1nn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.33299297,8040 -27372,Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C,0,0.6746568,909 -27373,CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)C(O)(C(F)(F)F)C1,0,0.60914797,1483 -27374,COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1,0,0.5512722,2194 -27377,CCCNC(=S)NC1CCCC1,0,0.3412781,7666 -27403,CCn1c(-c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)n[nH]c1=S,0,0.63252836,1232 -27428,CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.34726486,7374 -27446,COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)s2)c2ccccc2n1,0,0.8575768,126 -27454,COc1ccccc1OCC(=O)Nc1ccc(CSc2ccccc2)cc1C,0,0.30417717,9354 -27471,Fc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1,0,0.14977881,19435 -27477,CCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.24005026,13034 -27480,Cc1nn(Cc2cccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)c2)c(C)c1[N+](=O)[O-],0,0.45133042,4086 -27489,CCN1CCC(=NNC(=O)c2ccco2)CC1,0,0.32721895,8269 -27511,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1OC,0,0.39392176,5693 -27513,CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.5006131,3043 -27516,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12,0,0.5065912,2935 -27519,COc1ccc(CC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1OC,0,0.6175739,1392 -27528,Cc1cc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)c1,0,0.6083911,1490 -27548,COc1cccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1,0,0.49863556,3091 -27553,CCOc1ccccc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O,0,0.5422082,2345 -27556,CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.4274111,4729 -27557,CCOC(=O)c1nc2ccccc2c(=O)n1-c1cccc(C)c1,0,0.4022398,5437 -27564,COc1ccc2c(c1)c(CC(=O)Nc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.6178465,1390 -27584,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,0,0.2890542,10152 -27592,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCc1ccccc1,0,0.117300875,21501 -27599,Cn1[nH]c(=O)c(Cl)c(Cl)c1=O,0,0.30824202,9163 -27621,COc1ccccc1CNC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C,0,0.46872762,3715 -27626,O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.74152833,502 -27631,Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.54776275,2264 -27649,COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O,0,0.48193258,3420 -27673,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.3311078,8108 -27678,O=C(Cc1ccccc1)NC(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.36101028,6910 -27683,CC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1,0,0.34695157,7389 -27702,Cc1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.45595196,3979 -27717,Clc1cccc(/C=N\Nc2nccs2)c1,0,0.5493313,2229 -27719,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl,0,0.46540007,3788 -27729,COc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1,0,0.5427418,2335 -27765,CNC(=O)C1C(=S)NC(N)=C(C#N)C1c1ccccc1,1,0.45560786,3988 -27766,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(Cl)cc1,0,0.44374028,4290 -27768,CCC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1,0,0.18472388,16892 -27770,Cc1cc(C)c(NN=c2c(=O)c3ccccc3c2=O)c(C)c1,0,0.6316015,1248 -27779,Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C2=O)c1,0,0.6984252,757 -27785,CC(C)CNC(=S)NNC(=O)c1csc2c1CCCC2,0,0.3843347,6034 -27830,COc1ccccc1NC(=S)NNC(=O)c1cc(C)n(C)n1,0,0.32135236,8526 -27841,COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(C)cc1,0,0.6281898,1280 -27865,COc1ccc(OC)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.07763481,23164 -27889,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)c(C)c1[N+](=O)[O-],0,0.5223761,2650 -27903,CCCCNC(=S)NNC(=O)c1ccoc1C,0,0.35656717,7043 -27906,CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1,0,0.6984582,756 -27914,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1,0,0.6750468,907 -27916,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.5416631,2357 -27922,Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12,0,0.7381132,519 -27954,CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.14881043,19488 -27958,N#Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.86116827,110 -27972,COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC,0,0.4706253,3670 -27979,COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1,0,0.21112433,14991 -27989,Cc1ccccc1C(O)c1ccccn1,0,0.38172996,6130 -28004,CC(C)(C)N(NC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccccc1,0,0.1836606,16965 -28008,CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=Nc1ccc(OCC)cc1,0,0.6317937,1241 -28018,CCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1,0,0.4891361,3275 -28026,Cc1c(-c2nnnn2-c2ccc(F)cc2)cnc2cc3c(cc12)OCO3,0,0.32834584,8221 -28027,CC(/C=C/c1ccco1)=N/NC(=O)c1ccccc1Cl,0,0.7624504,417 -28045,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,0,0.22292951,14175 -28058,O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.5883543,1728 -28073,COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.11003067,21895 -28079,CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1,0,0.14266221,19897 -28130,O=C(c1ccccc1)N1CC(O)N(c2ccccc2)C1=S,0,0.3810286,6150 -28137,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1,0,0.29651067,9745 -28151,CS(=O)(=O)N(CC(=O)N/N=C/c1cccs1)c1cccc(Cl)c1Cl,0,0.52201074,2657 -28159,COc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.40370932,5389 -28176,CN(C)C(=O)c1ccccc1Sc1cc(Cl)ccc1Cl,0,0.5244161,2616 -28195,CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21,0,0.15660892,18951 -28204,COc1ccc(C(=O)NC(C)c2cc(OC)c(OC)cc2Br)cc1,0,0.4591483,3910 -28217,CC1=NN(C(=O)c2ccc(C)cc2)C(O)(C(F)(F)OC(F)(F)F)C1,0,0.44882742,4169 -28222,Cc1ccc([N+](=O)[O-])c2cccnc12,0,0.49725273,3120 -28227,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.31494007,8849 -28236,CCNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12,0,0.5362531,2449 -28246,Cc1ccccc1OCC(=O)N/N=C1\CCOc2c(C)cccc21,0,0.41621232,5040 -28249,CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1,0,0.4775926,3516 -28273,O=C(NCCCCCCCCCNC(=O)C(F)(F)F)C(F)(F)F,0,0.22584693,13972 -28285,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1,0,0.20813198,15198 -28300,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C,0,0.44316837,4304 -28316,Cc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.2600283,11742 -28356,CCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1,0,0.34742165,7368 -28359,CCCC#C/C=C1/Cn2c(nc3ccccc32)S1,0,0.42160666,4889 -28362,Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1,0,0.24714181,12578 -28370,COc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1,0,0.35253784,7181 -28396,Cc1cc(C(=O)NCc2ccc(C(=O)O)o2)c(C)o1,0,0.121674836,21252 -28399,CCN(CC)C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.18226014,17055 -28402,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCc2ccccc21,0,0.29588875,9772 -28462,COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1,1,0.53347546,2489 -28469,O=C(NC1=NCCS1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.09374857,22598 -28483,O=C(O)CCC(NC(=O)c1cncc(O)c1)C(=O)O,0,0.103905,22189 -28528,O=c1[nH]c(CO)nc2c1oc1ccccc12,0,0.32682356,8295 -28538,Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.62601906,1300 -28556,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.087668136,22855 -28571,COc1cc(C=O)ccc1OCc1c(C)noc1C,0,0.45648596,3969 -28572,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)c1,0,0.24963477,12419 -28585,COc1cc2c(cc1OC)CN(C(C)C(=O)Nc1ccc(NC(C)=O)cc1)CC2,0,0.41317222,5116 -28589,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)(C)C,0,0.089869894,22772 -28593,CC1(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CCS(=O)(=O)C1,0,0.19173425,16364 -28620,Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1Cl,0,0.112018086,21801 -28626,S=C(NCc1ccccc1)NCc1ccccc1,1,0.4592521,3907 -28627,O=C(NC(Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1,0,0.51534337,2762 -28634,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.627786,1286 -28657,Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1,0,0.33231995,8064 -28672,COc1ccc2nc(NC(=O)CSc3nc(C)cc(=O)[nH]3)sc2c1,0,0.26561996,11449 -28682,Cc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1,0,0.17184897,17790 -28693,CC(=O)Nc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.15519573,19073 -28717,Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1C,0,0.17044786,17916 -28722,C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1,0,0.2841243,10432 -28727,O=c1[nH]c2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)cc2[nH]1,0,0.43863815,4422 -28799,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F,0,0.73165256,561 -28806,CCc1ccc(C(C)NC(=O)c2ccc(F)cc2)cc1,0,0.31295678,8934 -28835,CCOC(=O)c1cncc(C(=O)O)c1,0,0.08447891,22951 -28855,CSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O,0,0.4275636,4725 -28858,CC(C(=O)c1cn(C)c2ccccc12)c1ccccc1,0,0.32082388,8557 -28859,COC(=O)NNC(=O)COc1ccc(Br)c(C)c1,0,0.19419822,16171 -28866,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0,0.06719929,23409 -28891,Cl[In](Cl)Cl,0,0.35049716,7260 -28893,O=CC=O,0,0.59785205,1618 -28894,O=CCCCC=O,0,0.5614712,2050 -28911,CCCC(O)C(CC)CO,0,0.3552776,7085 -28918,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0,0.28092495,10590 -28963,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.21919215,14421 -28972,CCCCCC(N)=O,0,0.24283278,12851 -28982,ClCC1CO1,0,0.664101,984 -28994,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,1,0.17264664,17730 -28998,C/C=C\c1ccc(OC)cc1,0,0.386337,5955 -29005,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2,0,0.35799918,7001 -29011,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc(Br)cc1,0,0.54723483,2276 -29012,Clc1ccc(-c2cc3ccccc3[nH]2)cc1,0,0.545316,2299 -29022,C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(C)cc1,0,0.511176,2846 -29036,CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccc(C(C)C)cc4)c(C)s3)C(=O)C21,0,0.34470809,7497 -29037,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)c3n2)cc1,0,0.63195676,1236 -29051,CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1,0,0.512268,2823 -29058,CN1CCN(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1,0,0.26951468,11213 -29066,CSc1ccc(CNc2ccc(C)cc2)cc1,0,0.32625604,8316 -29070,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)c1,0,0.81565857,225 -29072,CCOC(=O)c1cc2c(s1)-c1ccccc1CC2,0,0.49823853,3102 -29098,CCNC(=S)NNC(=O)Cc1ccccc1,0,0.23674953,13233 -29099,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/C=C/c1ccco1,0,0.6080393,1493 -29115,CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(F)c2)nc1-c1ccc(C)cc1,0,0.5229635,2637 -29116,CCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,0,0.4866323,3327 -29118,COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])c1,0,0.28548583,10346 -29122,Cc1ccc(OCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)cc1,0,0.7269122,590 -29132,COc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COC(C)=O)c3)c3ccccc3n2)c1,0,0.6348146,1211 -29139,Cc1ccc(S(N)(=O)=O)cc1NC(=O)/C=C/c1cccs1,0,0.5907537,1704 -29150,CC(C)(C)NS(=O)(=O)c1cnc(Cl)c(Cl)c1,0,0.24981566,12403 -29168,Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(Cl)cc1Cl,0,0.77714723,361 -29180,CCOC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.33539933,7928 -29190,C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(Br)cc1,0,0.62153417,1348 -29195,Cn1ccc(C(=O)N2CCCc3ccccc32)n1,0,0.23299566,13469 -29225,O=C(NNC(=O)c1ccccc1Br)c1ccc(Cl)c(Cl)c1,0,0.40123433,5456 -29237,COc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1,0,0.26376647,11564 -29241,CCn1nnc(NC(c2ccc(F)cc2)P(=O)(OC(C)(C)C)OC(C)(C)C)n1,0,0.20077759,15737 -29270,CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1,0,0.4773665,3520 -29271,CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1,0,0.33802602,7810 -29275,C/C(=N\N=C\c1ccccc1)c1nnn(-c2nonc2N)c1C,0,0.49325156,3189 -29290,CCn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S,0,0.20624845,15330 -29296,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/C(Cl)=C/c1ccccc1,0,0.48829812,3302 -29325,Cc1[nH]c2ccccc2c1C(=O)CN1CCC2(CC1)OCCO2,0,0.26112026,11685 -29360,CC1=NN(c2ccccc2)C(=O)C1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O,0,0.44051924,4369 -29361,CC(Nc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1)C(=O)O,0,0.15279748,19252 -29367,COc1ccc(Cc2c(O)nc[nH]c2=O)cc1,0,0.30235597,9444 -29376,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.3885017,5890 -29390,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1,0,0.416649,5031 -29401,CCn1c2ccccc2c2cc(/C(C)=N/O)ccc21,0,0.65949917,1024 -29412,COc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccco3)cnc12,0,0.47290722,3618 -29413,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccc2c(c1)OCCO2,0,0.2104863,15044 -29422,Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1,0,0.41993725,4933 -29426,Nc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.25758412,11905 -29427,CCOC(=O)c1[nH]c2ccc(C)cc2c1CCCN1C(=O)c2ccccc2C1=O,0,0.39380997,5698 -29428,O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(Cl)cc1,0,0.4424565,4317 -29437,CCC(C)N(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,0,0.26469266,11502 -29441,O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.36412308,6790 -29451,COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1,0,0.41984177,4936 -29473,COc1cccc(CNc2nc3nc(C)cc(=O)n3[nH]2)c1,0,0.31338093,8917 -29494,CC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.17564732,17530 -29502,CCN1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.19812724,15888 -29503,O=C(CN1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12,0,0.26947725,11218 -29515,Cc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1,0,0.19584447,16045 -29525,N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1c(F)cccc1Cl,0,0.5207376,2682 -29539,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccc(OC)cc1,0,0.5544958,2141 -29540,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)Nc1ccc(OC)cc1,0,0.451836,4071 -29551,Cc1ccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1,0,0.43909758,4409 -29565,O=C(NCCC1=CCCCC1)c1coc(=O)c(Br)c1,1,0.17937408,17258 -29577,CCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.13525914,20420 -29589,CSc1n[nH]c(NC(C)=O)n1,0,0.2554008,12032 -29598,O=c1c2ccc(Cl)cc2[nH]c(=S)n1Cc1cccnc1,0,0.27795428,10740 -29629,COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1,0,0.3726859,6460 -29631,COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1,0,0.53821135,2418 -29642,CCc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.6233586,1325 -29645,O=C1NC(=S)N/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.7370257,529 -29656,CCCc1cc(C(=O)Nc2cc(C)on2)no1,0,0.33627433,7888 -29714,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl,0,0.12531479,21043 -29758,COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.1501368,19413 -29768,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.1927639,16284 -29771,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(Cl)cc4)cc3N)cc2c1C,0,0.7153647,656 -29773,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCc2ccccc21,0,0.10690445,22037 -29791,CCOc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.42554295,4777 -29794,CCN(CC)CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.16137908,18616 -29797,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)cc1,0,0.58781487,1732 -29809,COC(=O)c1cc(F)c(-n2cncn2)c(F)c1,0,0.22284159,14179 -29817,Cn1c(CO)cnc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.28582847,10325 -29830,COC(=O)c1ccc(-n2cnc(Cl)n2)c(F)c1,0,0.24238731,12879 -29837,Cc1nc(Sc2ccccc2)c(C#N)cc1-c1ccccc1,0,0.71102166,685 -29858,Cc1cc2c(ncn2Cc2ccccc2)c([N+](=O)[O-])c1C,0,0.59052175,1706 -29869,O=C1CN=C(c2ccccc2)c2ccccc2N1Cc1ccc(C(F)(F)F)cc1,0,0.47664648,3540 -29879,CN(C)c1ccnc(Oc2ccc(F)cc2)c1C#N,0,0.42914435,4680 -29897,CC(C)(C)c1cc2cccnc2n1Cc1cccc(F)c1,0,0.21443723,14754 -29913,COc1ccc(-c2cc(CNC(C)=O)on2)cc1,0,0.28645158,10287 -29950,Cc1cccc(CSC2=CS(=O)(=O)c3ccccc3N2)c1,0,0.31363565,8908 -29953,N#Cc1cc(-c2ccccc2)cnc1Cl,0,0.474832,3573 -29957,N#Cc1c(-c2ccccc2)ccn(Cc2ccc(Cl)cc2)c1=O,0,0.6757869,895 -29967,CCOC(=O)/C(O)=C/c1ncc(C(F)(F)F)cc1Cl,0,0.22867905,13772 -29968,CC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1C,0,0.4971021,3121 -29976,CC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C,0,0.43340313,4556 -29986,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1sc(-c2ccccc2)nc1C,0,0.56568885,2004 -29994,O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1,0,0.45189303,4067 -30000,N#Cc1cc(-c2ccccc2)cnc1Sc1ccccc1,0,0.68928874,817 -30004,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2ccccc2F)n1,0,0.50202495,3014 -30006,Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.5201017,2690 -30023,Cc1ccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1,0,0.553146,2159 -30027,Clc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.5425008,2338 -30042,CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)c(Cl)c1Cl,0,0.51114756,2847 -30045,Clc1ccc(-c2ccnc(Oc3cc(Cl)ccc3Cl)n2)cc1,0,0.71450746,663 -30052,COC(=O)N/N=C(C)/C=C/c1ccccc1,0,0.64992934,1100 -30053,O=S(=O)(Cc1ccccc1)c1ccccc1-c1nnc(-c2ccccc2)o1,0,0.2710194,11142 -30060,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(C(C)(C)C)cc2)n1,0,0.48458615,3374 -30067,COC(=O)c1ccc(-n2cncn2)c(F)c1,0,0.22165303,14248 -30111,COc1ccc(N=Nc2cnc(C)nc2-c2ccccc2)cc1,0,0.6214256,1349 -30120,COc1ccc(Cn2ccc(=O)c(Cc3c(Cl)cccc3Cl)c2C)cc1,0,0.39647603,5614 -30126,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1,0,0.29554832,9795 -30135,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(Cl)cc1Cl,0,0.7479741,477 -30142,COCCCn1c(SCc2cccc(OC)c2)nc2cc(OC)c(OC)cc2c1=N,0,0.4269016,4744 -30143,NC(N)=Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.26505244,11487 -30168,Cc1ccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)cc1,0,0.5613606,2053 -30198,CC1=C(C#N)CCC(=O)N1Cc1c(C)cc(C)cc1C,0,0.13712132,20299 -30201,Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F,0,0.7700524,387 -30210,FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1,0,0.65145147,1088 -30213,Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.5540237,2145 -30224,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1,0,0.41135275,5166 -30232,Cc1ccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc2c1,0,0.5516759,2183 -30260,Cc1cccc(/C=N\NC(=O)c2sccc2-n2cccc2)c1,0,0.6929977,791 -30277,Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.1491817,19472 -30287,O=c1nc2ccccc2c2n1CC(CN1CCN(c3ccc(F)cc3)CC1)N2,0,0.42942482,4675 -30309,Cc1ccc(Cn2ccc(=O)c(Cc3c(Cl)cccc3Cl)c2C)cc1,0,0.4392154,4405 -30310,Cc1cccc(Sc2c(C=O)c3ccccc3n2C)c1,0,0.80460304,250 -30328,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.5003042,3055 -30336,FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1,0,0.5187925,2712 -30349,Cc1ccc2c(c1)/C(=N/OC(=O)c1ccc(F)cc1)CCS2,0,0.47400594,3589 -30357,Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1,0,0.4287023,4687 -30361,CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F,0,0.39405018,5689 -30364,CN1CC(c2ccc(C#N)cc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12,0,0.7178226,636 -30366,Cc1cc2[nH]ncc2cc1NC(=S)NC(=O)c1ccccc1,0,0.4817353,3423 -30374,O=C(CSc1nccn1-c1ccccc1)c1ccc(Cl)cc1,0,0.31853864,8664 -30378,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccccc1,0,0.49594235,3144 -30379,Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1,0,0.68084663,867 -30385,CSc1ccccc1N1CCN(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1,0,0.3265622,8308 -30394,CCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.29239014,9957 -30414,O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1,0,0.6732288,919 -30417,CNC(=S)Nc1cccc2[nH]ncc12,0,0.3073733,9206 -30418,O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.6378652,1192 -30433,COc1cc2nc(SCc3ccc(C(F)(F)F)cc3)n(Cc3cccs3)c(=N)c2cc1OC,0,0.5504146,2209 -30463,NC(=O)c1ccc(C(F)(F)F)n(Cc2ccccc2Cl)c1=O,0,0.22365236,14122 -30478,CNc1c([N+](=O)[O-])cnn1-c1ccccc1,0,0.33091176,8118 -30483,O=C(Nc1ccc(F)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.58231163,1809 -30500,O=C(Nc1ccc(Cl)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.6401192,1172 -30518,O=C(NCc1ccccc1Cl)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.31072527,9044 -30531,C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.5385621,2415 -30551,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(Cl)cc1,0,0.7101346,690 -30581,Cc1ccc(NC(=O)N2CCC(=O)N2)cc1,0,0.2072016,15263 -30583,CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.26921964,11232 -30596,COc1ccc(C(=O)/C=C/N(C)C)cc1OC,0,0.4165765,5034 -30601,O=C(O/N=C1/CCCc2occc21)c1ccccc1,0,0.37230805,6479 -30623,O=C(c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2)c1)N1CCOCC1,0,0.20707853,15272 -30624,O=C(c1cc(Cl)c(=O)n(Cc2ccccc2)c1)N1CCOCC1,0,0.17125168,17835 -30629,Cc1ccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)cc1,0,0.61289966,1445 -30654,C=CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S,0,0.42082784,4905 -30657,C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.43200696,4596 -30672,Cc1ccc(C(=O)NNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.32213435,8499 -30690,CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccccc2)CC1,0,0.2093512,15123 -30695,O=[N+]([O-])c1ccc2nccn2c1,0,0.3664096,6710 -30698,CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC,0,0.27903005,10678 -30731,CCCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.95879626,16 -30733,COc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1,0,0.5694245,1966 -30736,COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2,0,0.66983384,937 -30739,Cc1cccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.42281303,4857 -30744,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.24645612,12612 -30747,COc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1,0,0.5998608,1594 -30784,CCCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.42766857,4721 -30785,CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1cccs1,0,0.45772216,3941 -30798,Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.16411853,18395 -30803,Cc1c(Cl)cccc1NC(=O)CN1CCC(NC(=O)C2CCCCC2)CC1,0,0.122195974,21222 -30828,O=C(CNC(=O)c1ccccn1)N/N=C/c1ccccc1,0,0.21772875,14528 -30836,COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(OC)c2)c1C#N,0,0.5141639,2783 -30852,O=C(N/C(=C\c1cccnc1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.08267116,23007 -30859,CCCC(=O)NC(Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,0,0.2640109,11547 -30866,CC(=NCCN1CCN(C(=S)Nc2ccccc2)CC1)C1=C(O)CC(C)(C)CC1=O,0,0.13749799,20263 -30871,CCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.23865443,13120 -30876,CN(C)C(=O)NC(Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,0,0.3015384,9479 -30880,CC(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.4948079,3163 -30882,O=C(Cc1ccccc1)N/N=C/c1cccs1,0,0.4378381,4446 -30904,COc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.2881676,10204 -30917,O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl,0,0.21523008,14697 -30938,CC(C)(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,1,0.57010156,1959 -30952,O=C(CSc1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1,0,0.16811244,18101 -30956,Cc1nn(CC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.23919961,13082 -30957,CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1,0,0.18392098,16948 -30986,Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.42369574,4821 -30993,Cc1ccsc1C=C1C(=O)c2ccccc2C1=O,0,0.86787236,99 -30998,COc1ccc(CC(=S)N2CCOCC2)cc1OC,0,0.21456638,14746 -31003,COc1nc(-c2cccs2)cc(-c2ccc(C)cc2)c1C#N,1,0.76624095,402 -31022,COc1ccccc1NC(=O)C(=O)Nc1ccccn1,0,0.23190282,13539 -31023,O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.095811605,22521 -31027,CO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.26124886,11678 -31034,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Cl)cc1,0,0.74862266,475 -31039,N#Cc1c(NC(=O)C2CC(c3ccccc3Cl)=NO2)sc2c1CCC2,0,0.65345854,1071 -31052,CCSc1nnc(-c2ccc(Cl)cc2)c2ccccc12,0,0.45891222,3915 -31054,Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.5735577,1913 -31060,CCC1=NN(C(=O)C(=O)Nc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.34396267,7541 -31083,CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)nc1C,0,0.3061058,9257 -31084,c1csc(C2Nc3cccc4cccc(c34)N2)c1,0,0.58362305,1785 -31116,O=C(COC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.1933326,16232 -31132,COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc2c(c1)OCO2,0,0.5435009,2326 -31156,CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O,0,0.517875,2723 -31157,Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,0,0.50266725,2995 -31162,COC(=O)NNC(=O)c1cccc(C)c1,0,0.23584244,13299 -31170,CCOCC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1,0,0.30030578,9550 -31180,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C,0,0.31750295,8713 -31182,Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1,0,0.3850259,6009 -31205,Cc1ccc(OCCn2c(CCNC(=O)C(C)C)nc3ccccc32)cc1,0,0.3321682,8070 -31214,O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl,0,0.4022216,5438 -31220,N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccccc2)c1=O,1,0.5347408,2470 -31233,CSC1=C(C#N)C(c2ccccc2Cl)C2=C(N1)c1ccccc1C2=O,0,0.8906369,72 -31253,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.39820868,5555 -31270,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C,0,0.07937183,23101 -31276,Cc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1C,0,0.6828034,855 -31309,Cc1cccc(Sc2c([N+](=O)[O-])ncn2C)n1,0,0.35878742,6977 -31316,Cc1cccc(OCCSCc2nc3ccccc3[nH]2)c1,0,0.4109048,5183 -31334,Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl,0,0.5978394,1619 -31343,Brc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1,0,0.29234356,9964 -31348,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21,0,0.43067276,4634 -31360,CC1=NCC(C)c2c1[nH]c1ccccc21,0,0.45393425,4011 -31371,Cc1cc(C)cc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c1,0,0.55785173,2097 -31379,Cc1cccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.112108566,21796 -31384,CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-],0,0.53894657,2406 -31390,Cc1cccc(OCC(=O)NC(=S)N2CCCc3ccccc32)c1,0,0.27968165,10651 -31399,Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C,0,0.35460696,7113 -31412,CCO/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O,0,0.33647585,7878 -31417,Cc1cccc(Sc2c([N+](=O)[O-])ncn2C)c1,0,0.439355,4403 -31428,Cc1ccc(C)c(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)c1,0,0.2361911,13271 -31429,Cc1ccccc1C1C(C#N)=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C1C(=O)CCC2,0,0.32449073,8389 -31431,CCN1CCN(C(c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1,0,0.6191375,1379 -31437,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccccc1,0,0.29116917,10039 -31482,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(C)cc3)n2)CCc2ccccc21,0,0.4428318,4309 -31517,CCCCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OCC,0,0.24674588,12602 -31541,CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C,0,0.5498128,2223 -31578,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.24059384,13000 -31597,C=CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1C,0,0.4886898,3289 -31608,Cc1nn(CC(=O)NNC(=S)Nc2ccccc2)c(C)c1[N+](=O)[O-],0,0.30342585,9391 -31619,CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.5811015,1832 -31624,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.5668411,1991 -31631,COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.067338035,23404 -31634,CCCCNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.24867932,12478 -31638,CC(C)NC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.104173206,22180 -31662,COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.4413848,4348 -31664,COCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.064327344,23469 -31669,O=C(NCCc1cccs1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.2781157,10732 -31685,CC1(C(=O)N2CC3(CC(c4ccccc4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1,0,0.058985498,23563 -31746,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1,0,0.5921771,1688 -31748,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1,0,0.51920503,2706 -31754,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,0,0.5089581,2893 -31772,CCC(=O)N1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)C[C@H]1C(=O)NCC(N)=O,0,0.055329178,23610 -31778,COc1ccc2c(c1)C1NC(=S)N[C@@](C)(O2)C1C(=O)Nc1ccccc1,0,0.4752772,3565 -31798,O=C(NCC1CCCO1)c1onc(CSc2ccccc2)c1C(=O)O,0,0.07743974,23169 -31804,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.098216034,22429 -31814,Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1,0,0.54862726,2246 -31818,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.56198996,2043 -31825,CCCCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O,0,0.08878337,22817 -31834,CCCCN(CCCC)CCCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.22324876,14144 -31844,Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.30422068,9351 -31858,C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.094482616,22572 -31859,C=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O,0,0.09218416,22680 -31922,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1)CC2,0,0.4198606,4935 -31975,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1,0,0.33521277,7939 -32006,O=C(OCc1ccc(Cl)cc1Cl)c1ccncc1,0,0.24345386,12811 -32013,CCC(C)NC(=O)C(=O)NCc1ccncc1,0,0.08949089,22786 -32019,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1ccn[nH]1,0,0.19632314,16012 -32022,COc1ccc(NC(=S)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c(OC)c1,0,0.331949,8075 -32026,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc(Cl)c1,0,0.1689083,18026 -32046,COc1cccc(C(=O)N/N=C2/SCC(=O)N2CCc2ccc(OC)c(OC)c2)c1,0,0.29703534,9719 -32056,CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.44050533,4370 -32093,CCNC(=S)N1CCC(c2nc3ccccc3s2)CC1,0,0.28139073,10571 -32094,Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.484468,3377 -32099,CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.47716108,3530 -32104,O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1,0,0.5837157,1784 -32105,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1,0,0.7350104,543 -32134,COC(=O)c1ccc(NC(=S)NCCc2cccc(C)c2)cc1,0,0.34260663,7605 -32143,CCc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.11754986,21486 -32147,Cc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.68328947,852 -32179,CC(C)(C)c1nn(-c2ccccc2)c2nc(Cl)c(C=O)cc12,0,0.64060545,1166 -32197,C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1,1,0.12689063,20943 -32219,Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)cc1,0,0.33272475,8050 -32221,COc1ccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccc(C)o2)cc1,0,0.3728864,6452 -32224,O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12,0,0.57965577,1851 -32236,Cc1cccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)c1,0,0.59042424,1707 -32238,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.35690075,7032 -32241,CCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.20555861,15381 -32244,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2,0,0.23672535,13236 -32266,CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,0,0.71296936,669 -32274,Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1C,0,0.5179621,2722 -32276,O=C1C(Cc2ccccc2)SC(=Nc2ccccc2)N1c1ccccc1,0,0.43537104,4505 -32283,Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-],0,0.53940225,2399 -32291,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1,0,0.20334001,15534 -32295,Cc1ccccc1NN1C(=O)C=CC1=O,0,0.7355412,541 -32324,Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)n1,0,0.09004414,22765 -32331,Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)Cc2ccccc2)cc1,0,0.22766885,13840 -32334,Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2C)s1,0,0.27386776,10961 -32342,COc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.27485573,10894 -32346,O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12,1,0.17742816,17400 -32362,C=CCNC(=S)NNC(=O)c1ccccc1,0,0.5055287,2951 -32378,CC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.2372796,13201 -32427,c1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1,0,0.63194793,1237 -32442,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1,0,0.25466564,12078 -32446,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccn1,0,0.23789935,13163 -32463,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cc(C)ccc4nc3s2)c1,0,0.64061177,1165 -32471,Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.702606,731 -32479,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1,0,0.17059322,17900 -32489,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)o1,0,0.2970792,9714 -32496,CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,0,0.61117655,1459 -32510,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2,0,0.29446796,9851 -32542,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,0,0.23018005,13669 -32572,COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N(C)c3nc(-c4ccccc4)cs3)n12,0,0.3162995,8773 -32589,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.20242493,15617 -32595,Cc1ccc(C(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1,0,0.55148447,2186 -32596,Cc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c(C)c1,0,0.23515607,13342 -32610,COc1ccccc1Nc1nc2ccc(C)cc2cc1C#N,0,0.716404,648 -32612,Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1,0,0.37456208,6386 -32615,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.14369741,19826 -32619,CC(C)(C)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1,0,0.50663775,2932 -32623,Cc1cccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc12,0,0.5672638,1989 -32633,COc1ccc(OCC(=O)NNC(=O)c2cccs2)cc1,0,0.16065508,18670 -32700,O=C(OC(C(=O)NCC1CCCO1)c1ccc(F)cc1)c1cccs1,0,0.11588752,21575 -32707,CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1,0,0.12660874,20970 -32708,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1C,0,0.14137143,19983 -32715,O=C(NNC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.22644486,13927 -32746,CC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.12452731,21085 -32765,CCc1cc2cc3c(cc2nc1SCC(=O)Nc1nnc(C)s1)OCCO3,1,0.34664634,7403 -32766,CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.62224627,1338 -32773,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1,0,0.21251146,14885 -32775,Cc1cccc(C(=O)NNC(=O)C2CCCO2)c1,0,0.24302009,12837 -32789,C=CCc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1O,0,0.71700615,643 -32822,O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.6339006,1219 -32824,Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4nnc(C)s4)c23)cc1,0,0.36324283,6823 -32850,CCc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12,0,0.28308144,10484 -32899,CCNC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.19517273,16094 -32903,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1cccc(C)c1,0,0.47886574,3490 -32904,Cc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1,1,0.6899875,812 -32938,CC1CCN(C(=S)NC2CCCCC2)CC1,0,0.26806554,11296 -32942,COc1ccc(N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.25795102,11871 -32994,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1Cl,0,0.091295,22711 -32998,Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2cc1C,0,0.26590416,11431 -33012,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1,0,0.4969222,3127 -33016,Nc1c(Cl)ncnc1N1CCOCC1,0,0.30899975,9124 -33027,O=C1/C(=C\c2ccc3c(c2)OCO3)CCC/C1=C/c1ccc2c(c1)OCO2,0,0.90366465,61 -33049,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1C,0,0.46174955,3850 -33066,CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1C,0,0.32594606,8330 -33081,CC(=O)Nc1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.33345747,8018 -33087,COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1OC,0,0.35293168,7169 -33089,CCCCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1,0,0.18761571,16680 -33091,Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12,0,0.2998233,9577 -33100,CCC(CC)C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.19120796,16397 -33135,O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.7392083,515 -33140,Cc1ccc(N=Nc2c(N)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1,0,0.7338515,550 -33147,Cc1cccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.7522797,460 -33161,COc1ccc(/C=C/C(=O)c2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1,0,0.8475903,158 -33176,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5c(C)cc(C)cc5n34)CC2)cc1,0,0.22677533,13906 -33194,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccccc1,0,0.42850143,4699 -33196,O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1,0,0.7207249,623 -33211,COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1,0,0.3351617,7941 -33229,Cc1ccccc1OCCCC(=O)NCc1ccco1,0,0.20704065,15276 -33233,COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1,0,0.3849475,6013 -33238,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccccc2Cl)c1,0,0.3111556,9030 -33252,Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1,0,0.32189956,8507 -33269,Cc1nn(CC(=O)NCCCN2CCOCC2)c(C)c1[N+](=O)[O-],0,0.14683338,19617 -33280,COc1ccccc1NC(=S)N(CCc1nc2cc(C)c(C)cc2[nH]1)Cc1cccnc1,0,0.34427062,7525 -33291,Cc1cccnc1-n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.39481342,5666 -33299,Cc1cccc(NC(=S)NC(=O)c2cccs2)n1,1,0.42365038,4824 -33305,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.26485515,11495 -33324,CCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.12946057,20790 -33326,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O,0,0.8524687,145 -33332,O=C(Nc1ccccc1Cl)O/N=C(/c1ccccc1)c1ccccn1,0,0.4854278,3359 -33365,CCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1,0,0.40859455,5246 -33377,COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1,0,0.62985486,1263 -33382,CCC(CC)C(=O)Nc1ccc(C)c(O)c1,0,0.20251644,15609 -33392,Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.19691522,15980 -33401,Cc1cccc(C(=O)NNC(=O)C(=O)NC(C)(C)C)c1,0,0.188933,16570 -33404,Cc1ccc2nc(CSc3nc(C)cc(C)c3C#N)[nH]c2c1,1,0.8111927,235 -33428,CSc1nc(C)c2c(n1)N(c1ccc(F)cc1)CC2,0,0.53749347,2429 -33430,c1ccc(SCc2nc3ccccc3[nH]2)cc1,0,0.3976945,5574 -33464,COCCOc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl,0,0.36720845,6681 -33475,CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2)s1,0,0.49955848,3070 -33490,Cc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1,0,0.37938723,6219 -33491,CCC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.21668236,14593 -33527,CN(C)/C=C(/C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1,0,0.49906215,3087 -33538,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1,0,0.24495341,12719 -33540,CCOC(=O)C(=CNc1ccccc1C)C(=O)OCC,0,0.2633505,11585 -33544,CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1,0,0.6694818,941 -33564,CSc1nc(C)c2c(n1)N(c1ccc(C(F)(F)F)cc1)CC2,0,0.45209098,4061 -33576,COc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1,0,0.6276122,1288 -33584,NNC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.299925,9573 -33594,Clc1cccc(Cl)c1Cn1c(-c2cccnc2Cl)nc2ccccc21,0,0.67406124,914 -33612,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.23790985,13162 -33613,Cc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.26801857,11299 -33632,CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1,0,0.29744616,9695 -33634,Cc1ccc(COc2coc(CO)cc2=O)cc1,0,0.36010423,6940 -33650,Clc1ccc(CON/C=N/c2ncnc3sccc23)cc1,0,0.35283983,7172 -33654,CCC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.23016696,13671 -33655,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.26801857,11300 -33665,Cn1c(SCc2cccc(Cl)c2)nc(C(F)(F)F)cc1=O,0,0.19130245,16393 -33681,CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.23678556,13230 -33693,C=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.7083575,696 -33699,N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N,0,0.39193872,5753 -33711,Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1,0,0.555826,2124 -33722,C/C(=N\OCc1cccc(Cl)c1Cl)c1ccc(CC#N)s1,0,0.2195464,14391 -33728,Cc1cccc(C)c1NC(=O)c1sccc1SCC#N,0,0.3160775,8784 -33731,COC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1,0,0.19695139,15974 -33735,COc1nc(N)c(S(=O)(=O)c2ccccc2C)cc1C#N,0,0.37956867,6216 -33745,Cc1cc(C)cc(N=C(NO)c2cccc([N+](=O)[O-])c2)c1,0,0.3464732,7410 -33748,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F,0,0.53863394,2412 -33751,Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)c(Cl)c1,0,0.6929736,792 -33752,Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Cl)cc1,0,0.4390296,4413 -33769,C=CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.4240927,4810 -33770,CC(C)N=C(Nc1ccccc1)c1cccnc1,0,0.31458533,8865 -33776,c1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1,0,0.5913205,1697 -33793,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1,0,0.5478951,2263 -33825,COC(=O)c1sc2ncccc2c1OCc1c(Cl)cccc1Cl,0,0.63235223,1234 -33826,N#Cc1c(Cl)cccc1-n1ccnc1,0,0.3926066,5737 -33847,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1,0,0.43460727,4531 -33862,CC(C)=CC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.24935502,12434 -33863,Cc1cccc(-n2cccc2)c1C#N,0,0.40671942,5291 -33875,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccccc1Cl,1,0.42886478,4685 -33878,Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1,1,0.46326795,3823 -33879,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccccc1,0,0.40356463,5395 -33898,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N/N=C(\N)COc1ccc(Cl)cc1,0,0.4447471,4260 -33902,Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.3478551,7350 -33914,O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccc(F)cc1,0,0.5555806,2128 -33941,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,0,0.12430153,21098 -33943,O=C(Nc1ccc(Cl)c(Cl)c1)c1csc(-c2ccccc2)n1,0,0.5323564,2500 -33949,COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC,0,0.5812519,1827 -33950,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1C)=N2,0,0.4934582,3187 -33957,Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,0,0.3349184,7948 -33968,CN(C)/C=C/C(=O)c1ccc(F)cc1,0,0.48300573,3404 -33972,Cc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1,0,0.25422034,12106 -33983,CSC(=NC#N)N1CCN(c2cccc(Cl)c2)CC1,0,0.35416082,7127 -34002,Cc1nc2cc(-c3sccc3-n3cccc3)nn2c(C)c1C,0,0.566646,1995 -34003,O=C(NNS(=O)(=O)c1cc(Cl)cc(Cl)c1)c1sccc1-n1cccc1,0,0.40414912,5371 -34004,O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.1816397,17099 -34013,CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1,0,0.34457186,7502 -34022,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccccc1,0,0.3471166,7378 -34035,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccc(Cl)cc1Cl,0,0.36153537,6891 -34037,CSc1ccccc1-c1nnc(-c2ccccc2)o1,0,0.4518065,4073 -34052,CNc1ncc(C(=O)c2ccc(Cl)cc2)s1,0,0.42114446,4896 -34054,CNc1ncc(C(=O)c2ccccc2)s1,0,0.3143595,8876 -34064,O=S(=O)(c1ccc(Cl)cc1)n1ccc2cccnc21,0,0.395005,5656 -34071,Clc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1,0,0.70523477,711 -34104,C/C(=N\OCc1ccc(C)cc1)c1ccc(CC#N)s1,0,0.21714638,14565 -34111,CCC(CC)C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.16593175,18266 -34123,O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.38184473,6124 -34126,O=C(NNS(=O)(=O)c1ccc(F)cc1F)C1Cc2c(ccc3ccccc23)O1,0,0.3953879,5641 -34127,CCn1c(SCc2ccccc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.19036795,16475 -34130,COc1ccc(CCNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.37109867,6523 -34143,Cc1cc(C)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.57314515,1918 -34152,CC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1,0,0.18822262,16623 -34159,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3ccccc3)c2c1,0,0.64292264,1138 -34161,Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1Cl,0,0.7550801,447 -34163,CCn1c(SCc2ccc(C)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.22348501,14131 -34173,COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1,0,0.38567698,5976 -34181,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1,0,0.5529205,2164 -34198,Cc1ccc(S(=O)(=O)N2CC3CCCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.4028229,5411 -34225,COc1ccc(-n2c(C)n[nH]c2=O)cc1,0,0.22313935,14156 -34261,N#CCc1ccc(C(=O)c2ccccc2F)s1,0,0.21084423,15013 -34279,Cc1onc(-c2ccccc2)c1C(=O)N/N=C(\N)COc1ccc(Cl)cc1,0,0.47716963,3528 -34284,CNC(=O)c1sc(-c2cccnc2)nc1C,0,0.31814304,8686 -34319,CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1,0,0.30572557,9273 -34335,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1,0,0.4229817,4849 -34336,OC(CSc1c(Cl)cccc1Cl)CN1CCN(c2ccc(F)cc2)CC1,0,0.2380674,13151 -34341,CCCCn1nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2c1OCC,0,0.28730652,10240 -34348,O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl,0,0.3023894,9443 -34355,COc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)cc1C#N,0,0.39678726,5602 -34363,Cc1ccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.33923823,7758 -34366,CCn1c(CS(=O)Cc2ccc(Cl)cc2Cl)nnc1SCc1c(Cl)cccc1Cl,0,0.1295413,20785 -34380,CNc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.18854377,16599 -34389,COc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N,0,0.44020665,4378 -34400,CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl,0,0.26315433,11592 -34411,Nc1cc(N2CCCCC2)c(Cl)cc1[N+](=O)[O-],0,0.3433046,7572 -34423,Cc1cc(C)c(S(=O)(=O)c2c(C)cccc2C)c(OCC(C)C)n1,0,0.45670184,3965 -34430,CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1,1,0.6534634,1070 -34437,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)o1,0,0.57935375,1855 -34447,CSc1nc2c(c(OC(=O)c3ccc(Cl)cc3)n1)CCCC2,0,0.5220296,2656 -34450,Cc1ccc(Sc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1,0,0.3545561,7115 -34458,Fc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cl)cc1,0,0.62133336,1351 -34464,COc1ccc(N=C2Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1,0,0.3810322,6149 -34478,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S,0,0.36371452,6805 -34492,COCc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1,0,0.41404295,5092 -34510,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)c(C)c1,0,0.48501578,3367 -34512,COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ncccc1[N+](=O)[O-],0,0.8217848,208 -34515,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.28704542,10256 -34520,Cc1cccc(Oc2ccc(C(=O)NC3CCSC3=O)cn2)c1C,0,0.44891274,4166 -34521,O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1Cl,0,0.43390763,4544 -34553,N#CCSc1sc(C#N)c(NC(=O)c2ccc(F)cc2)c1-c1ccccc1,0,0.65693563,1043 -34564,CNC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,0,0.27391985,10955 -34576,O=C1CCSc2ccc(Cl)cc2N1Cc1ccccc1,0,0.2557358,12007 -34577,Clc1ccc(CON/C=N/c2ncnc3sccc23)c(Cl)c1,0,0.47221902,3632 -34586,Cc1nc(C(=O)Nc2cccc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.503661,2979 -34596,C=CCNC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.36545008,6747 -34602,COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.6624143,997 -34606,Cc1ccc(Cn2cccc(NC(=O)NCc3ccccc3)c2=O)cc1,0,0.3817322,6129 -34611,Cc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl,0,0.26207107,11643 -34622,COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl,0,0.2489904,12460 -34645,COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,0,0.47853416,3499 -34653,COc1ccc(/C=N\NC(=O)C2=NNC(=O)C2C)cc1,0,0.56190073,2045 -34654,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(N)cc3)s2)CC1,0,0.2664888,11388 -34660,O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1,0,0.2813788,10572 -34670,CN(C)c1ccnc(Oc2ccccc2)c1C#N,0,0.30761683,9194 -34673,CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.29596448,9767 -34681,CCOC(=O)CSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.2737187,10976 -34706,CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.20627718,15326 -34714,O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1,0,0.22287007,14177 -34745,CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1,0,0.5146092,2778 -34749,CCOC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.42004943,4926 -34780,CCCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.31254885,8951 -34795,CNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1,0,0.31114343,9031 -34796,COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1,0,0.75532407,445 -34810,O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1,0,0.34420574,7529 -34815,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2,0,0.25773627,11894 -34820,O=C(O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.21213305,14908 -34867,Cc1ccc(N=Cc2sc(O)c3ccccc23)c(C)c1,0,0.8609654,111 -34894,Cc1cccc(C)c1NC(=O)N1C(C(=O)O)CSC1C(=O)O,0,0.12262802,21200 -34902,Cc1csc(C(=O)O)c1-n1cccc1,0,0.16350535,18446 -34910,CN1c2ccccc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O,0,0.31555668,8810 -34919,COCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.34591126,7437 -34922,Cc1noc(NC(=O)c2ccc(F)cc2)c1C#N,0,0.39802116,5563 -34923,Cn1c(Cl)c(/C=N/OC(=O)c2cccc(Cl)c2)c2ccccc21,0,0.78006715,348 -34925,Cc1cc(-c2ccccc2)[nH]c(=O)c1S(=O)(=O)c1ccccc1,0,0.5294708,2542 -34926,COc1cccc(CNc2ncnc3cc(OC)c(OC)cc23)c1,0,0.55034524,2210 -34929,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)Nc1ccc(F)cc1F,0,0.43116906,4625 -34934,CC(O)(CS(=O)(=O)Cc1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.11485497,21640 -34941,NC(=O)C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.28403747,10436 -34945,CC(O)(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.13889232,20158 -34973,CC(C)N(c1ccccc1)c1ncnc(NCCC(=O)O)c1[N+](=O)[O-],0,0.12638502,20984 -34978,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccccc1Cl,0,0.62276745,1332 -34979,CCOC(=O)C1(C(=O)OCC)CC1c1ccccc1,0,0.21901593,14428 -34985,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.16837138,18078 -34989,ONC(=Nc1ccccc1)c1ccc(Cl)cc1,0,0.31334618,8921 -34999,c1ccc2nc(-c3ccncc3)ccc2c1,0,0.5829531,1797 -35008,Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccc(Cl)cc2)n1,0,0.49699312,3124 -35041,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)cc1,0,0.37543443,6352 -35081,COc1ccccc1COC(=O)Nc1c(C)nn(C)c1Cl,0,0.2922953,9970 -35087,N/C(COc1cccc(Cl)c1)=N\NS(=O)(=O)c1ccccc1,0,0.20759873,15230 -35095,O=C(O)/C=C/c1ccccc1Oc1ccccc1,0,0.616348,1410 -35097,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.32367745,8426 -35119,CCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC,0,0.3979704,5566 -35122,CNC(=O)C(=O)c1cc(C)n(-c2ccc(N3CCOCC3)c(Cl)c2)c1C,0,0.38564286,5977 -35151,COc1ccc(S(=O)(=O)n2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.6423723,1145 -35153,O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1,0,0.5329301,2496 -35159,CSC(=CC(=O)c1ccccc1)SC,0,0.536892,2439 -35162,Cc1ccc(S(=O)(=O)c2cc(C#N)c(=O)[nH]c2N)cc1,0,0.33854437,7785 -35180,Cc1c(C#N)c(NC(=O)c2cccc(Cl)c2)n(Cc2ccccc2)c1C,0,0.65387523,1066 -35196,Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1,0,0.19748087,15942 -35197,COc1ccc(-n2c(C)nn(C)c2=O)cc1,0,0.33013165,8150 -35201,CN(C)CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.46375847,3813 -35208,COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)o1,0,0.21065967,15031 -35234,Cc1nn(CCOc2ccccc2)c(=O)n1-c1cccc(F)c1,0,0.25491577,12063 -35248,COc1cc2ncnc(NCc3ccccc3C)c2cc1OC,0,0.58638304,1750 -35254,O=C(O)CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.11896359,21407 -35262,Cc1cc(O)c(/C=N/Nc2ccccc2Cl)c(=O)o1,0,0.642177,1147 -35268,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4735488,3602 -35270,NC(=O)C(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.32539225,8351 -35274,Cn1c(Cl)c(/C=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.7833959,324 -35299,O=C1CS/C(=C\[N+](=O)[O-])N1c1ccc(OC(F)(F)F)cc1,0,0.42839658,4702 -35305,O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21,0,0.36822414,6643 -35319,COc1ccccc1-c1cc(C(F)(F)F)n2ncc(S(=O)(=O)c3ccccc3)c2n1,1,0.6817875,861 -35336,CN1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C,0,0.2359619,13291 -35340,Cc1ccc(/C=N\NC(=O)Cn2c(C)nc3ccccc32)o1,0,0.5174714,2733 -35375,C=CCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.42444122,4801 -35379,Cc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1,0,0.54841137,2253 -35384,CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C)CC2)cc1,0,0.3799087,6200 -35407,CC1(CC(=O)N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)OCCO1,0,0.48521835,3364 -35409,CCOC(=O)/C(C(=O)Nc1ccccc1Cl)=C1/NC(C)(C)Cc2ccccc21,0,0.33900034,7767 -35416,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1,0,0.32081062,8559 -35427,O=C(N/N=C/c1cccs1)c1ccccn1,0,0.5837402,1783 -35446,CCOC(=O)/C(C#N)=C\c1ccco1,0,0.4166677,5028 -35455,CCC1CCCCN1Cc1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.369718,6590 -35461,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.4968509,3128 -35466,CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1,0,0.3505261,7258 -35471,CN1CCC(=NNC(=O)C(=O)Nc2ccccc2)CC1,0,0.34377614,7546 -35472,O=C1CC(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2N1,0,0.7233859,612 -35478,O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2,0,0.43625873,4483 -35487,COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1O,0,0.7279059,583 -35512,Cc1ccc(C(=O)N/N=C\c2ccc(Br)o2)o1,0,0.6062773,1517 -35523,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1,0,0.17337069,17675 -35534,COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br,0,0.36043146,6928 -35536,Cn1cccc1/C=N/NC(=O)c1sc2ccccc2c1Cl,0,0.5194903,2700 -35563,Cc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1,0,0.7191265,629 -35577,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.18786347,16660 -35579,CSc1c(CC(=O)Nc2ccccc2Cl)n(Cc2ccccc2)c2ccccc12,0,0.68554664,838 -35590,CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.27821428,10727 -35603,Cc1ccccc1-n1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1,0,0.42621878,4764 -35612,CC(C)(C)c1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1,0,0.18220918,17057 -35626,COc1ccccc1NC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1,0,0.19775431,15921 -35686,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2sccc2Br)cs1,0,0.5424532,2339 -35697,COc1ccccc1NC(=S)NC(=O)CC(C)C,0,0.35427535,7121 -35708,O=C(N/N=C/c1ccco1)c1ccccn1,0,0.5001454,3056 -35709,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Cl)c(Cl)c1,0,0.45683768,3960 -35719,Cn1nc([N+](=O)[O-])nc1Sc1ccc(C(C)(C)C)cc1,0,0.3964824,5613 -35726,Cc1[nH]nc(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccccc1F,0,0.55485266,2139 -35746,Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1,0,0.88329476,79 -35775,CC(C)Oc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.30655324,9232 -35796,COCc1cc(=O)[nH]c2cc(NC(=O)C(F)(F)F)c(C)cc12,0,0.30947724,9095 -35798,Oc1ccccc1/C=N/n1c(-c2cccs2)n[nH]c1=S,0,0.45157135,4079 -35816,Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1,0,0.6112887,1457 -35820,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1CCCCC1,0,0.3911059,5781 -35821,Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1[N+](=O)[O-],0,0.18751264,16689 -35834,Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1,0,0.39069358,5795 -35845,O=S(=O)(Nc1ccc(F)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.42889816,4682 -35865,Cc1nc([N+](=O)[O-])nn1C12CC3CC(CC(Br)(C3)C1)C2,0,0.2275963,13844 -35872,Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2ccccc2)cc1,0,0.3752928,6357 -35876,Cc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.43213332,4590 -35879,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1,0,0.55622095,2121 -35918,CCOc1ccc(Oc2cc(NC(=O)c3ccco3)cc([N+](=O)[O-])c2)cc1,0,0.46600044,3773 -35920,COC(=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1CC(=O)OC,0,0.54878974,2242 -35926,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.29776797,9679 -35935,O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccccc1)C2=O,0,0.13996989,20074 -35938,COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1O,0,0.7095757,691 -35957,O=C(/C=C/c1ccccc1)N(c1ccccn1)C1CCCCC1,0,0.65997416,1019 -35964,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccc(Cl)cc1,0,0.3167557,8759 -35974,CC(/C=N/n1c(-c2ccccc2)n[nH]c1=S)=C\c1ccco1,0,0.48696494,3323 -35985,NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1,0,0.47543767,3563 -35987,Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)c2nc(=S)[nH][nH]2)cc1,0,0.61188245,1450 -35993,COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1,0,0.6826991,856 -35996,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1,1,0.83543533,183 -36000,CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc([N+](=O)[O-])cc1,1,0.37523696,6359 -36014,O=C(N/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccco1,0,0.76313883,414 -36025,COC(=O)CN(C(=S)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.14326188,19860 -36047,S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1,0,0.4466405,4218 -36075,Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1,0,0.50496805,2960 -36080,CCCc1nc2c(C)ccc(C)c2c(N)c1CC,0,0.6635147,987 -36097,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.43150857,4616 -36099,CC(SCc1ccccc1)C(=O)NN=C1CCN(C)CC1,0,0.20792559,15214 -36125,O=Cc1c(N2CCN(c3cccc(Cl)c3)CC2)nc2ccccn2c1=O,0,0.48642606,3337 -36135,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)c(C(=O)OCC)c1C,0,0.36541083,6748 -36137,Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C,0,0.5696338,1963 -36162,Cc1ccc(C)c(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.37709662,6291 -36194,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(C)CCO)c1OC,0,0.37025535,6562 -36200,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2,0,0.450504,4115 -36207,COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1,0,0.18449064,16905 -36209,O=C(/C=C/c1ccccc1Cl)NCCN1CCOCC1,0,0.28983772,10105 -36219,CN(C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C,0,0.5755794,1897 -36228,C/C(=N\NC(=O)CN1CCOCC1)C(C)(C)C,0,0.16734281,18161 -36244,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.45364514,4015 -36246,O=C(O)c1cn(-c2ccc(F)c(F)c2)c2c(F)c(F)c(F)c(F)c2c1=O,0,0.08409736,22964 -36289,CC(/C=C/c1ccccc1)=N\Nc1nc(-c2ccccc2)cs1,0,0.7320841,559 -36330,Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1,0,0.32064027,8563 -36331,Cc1occc1C(=O)NNC(=S)Nc1ccccc1,0,0.41322157,5115 -36352,O=[N+]([O-])c1ccc(OC/C=C2\Oc3ccc([N+](=O)[O-])cc3C2N2CCOCC2)cc1,0,0.38232905,6113 -36366,Cc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1,0,0.18072385,17156 -36378,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.28193086,10534 -36399,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3)CC21,0,0.74007887,510 -36403,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)s1,0,0.38129497,6144 -36433,CCNC(=S)NNC(=O)CCn1c2ccccc2c2ccccc21,0,0.2322838,13515 -36434,CC(C)(C)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.9055822,56 -36458,CCOC(=O)NNC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.06364308,23478 -36467,CCOC(=O)C(CCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC,0,0.25203255,12246 -36510,CNC(=S)NCc1ccc(Cl)cc1,0,0.3752046,6360 -36513,COc1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.3696851,6592 -36530,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCO,0,0.17069428,17893 -36542,COc1ccc(OC)c(NC(=S)NCc2ccco2)c1,0,0.34753063,7361 -36554,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.20432627,15481 -36557,Cc1ccc(C(=O)NC(O)C(Cl)Cl)cc1,0,0.32562998,8339 -36569,O/N=C/c1ccccc1OCc1ccccc1Cl,0,0.59621197,1639 -36576,O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,0,0.38340616,6075 -36578,O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(F)cc1)c1ccccc1Br,0,0.67673707,891 -36609,COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)c(OC)c1,0,0.5035984,2981 -36610,Cc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1,0,0.431405,4619 -36620,C/C(=N/NC(N)=S)c1ccccc1[N+](=O)[O-],0,0.6275205,1290 -36640,O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.6245291,1312 -36648,COc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1,0,0.61675483,1406 -36680,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)c(OC)c2)c1,0,0.35719433,7017 -36682,COC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.3617206,6885 -36691,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.450751,4108 -36695,O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1,0,0.38853312,5886 -36706,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c5c(cccc35)CC4)C2)cc1,0,0.5024373,3001 -36728,CCCCN(c1ccccc1)c1ncnc(N)c1[N+](=O)[O-],0,0.22861688,13777 -36731,O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.35218373,7193 -36755,Cc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccnc1,0,0.38598716,5969 -36756,Cc1ccc(S(=O)(=O)c2ccc(Oc3cccc(C)c3)cc2)cc1,0,0.6136541,1438 -36759,CC(C)CC(=O)NC(Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.24291076,12847 -36762,CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1,0,0.2699354,11197 -36770,O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)F)cc1,0,0.28853515,10178 -36775,O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1,1,0.43842292,4429 -36798,Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1,0,0.77071947,384 -36805,COc1ccc(NC(NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0,0.37748584,6277 -36827,CCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12,0,0.68566525,836 -36850,Fc1cccc(CCNCc2ccccn2)c1,0,0.23251857,13503 -36856,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Cl,0,0.28590044,10321 -36873,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,0,0.28869182,10167 -36875,Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1,0,0.60569495,1520 -36877,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1,0,0.22848156,13789 -36880,Cc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1C,0,0.28831667,10192 -36887,COc1ccccc1NC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.27143463,11115 -36888,CCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1,0,0.24929947,12440 -36911,O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1,0,0.6046879,1533 -36940,Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2,0,0.12963927,20771 -36941,CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2,0,0.4202071,4916 -36955,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6267127,1296 -36968,COc1ccc(-c2c(C(=O)O)nc3ccccc3c2C(=O)O)cc1,0,0.3915267,5770 -36974,c1ccc(C2=Nc3ccccc3NC(c3ccccc3)C2)cc1,0,0.53635883,2448 -36977,Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1,0,0.0795188,23096 -36981,COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.413172,5117 -37004,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.21542455,14688 -37008,O=c1c2ccccc2c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl,0,0.59486663,1657 -37017,Cc1ccc(NC(=O)C/C(N)=N/O)cc1C,0,0.18361467,16971 -37020,CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,0,0.48738027,3316 -37027,Cc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1,1,0.37319624,6442 -37030,Cc1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1,0,0.19367945,16205 -37044,Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1,0,0.6025421,1567 -37052,Cc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,0,0.40767136,5269 -37074,CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1,0,0.38226256,6116 -37077,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cc(C)ccc2C)cc1,0,0.25137267,12295 -37090,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2)cc1OC,1,0.88762486,77 -37140,COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2)ccc1O,0,0.7741239,371 -37156,O/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1,0,0.52140677,2668 -37162,Cc1[nH]nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.30562603,9280 -37163,NC1=NC(=O)C(Cc2cc(Cl)ccc2Cl)S1,0,0.34113812,7671 -37172,Cc1cccc(CSCCNC(=O)CCSc2ccccc2)c1,0,0.11854728,21428 -37183,Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1C,0,0.37032875,6559 -37209,COc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.19735777,15948 -37221,Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.30069205,9529 -37258,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1OC,0,0.47381413,3593 -37268,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.58417904,1781 -37277,Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1Cl,0,0.08133898,23045 -37281,CCCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.501951,3017 -37300,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1,0,0.2484163,12499 -37306,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CC(C)(C)CC2=O,0,0.17493962,17581 -37309,CCOP(=O)(OCC)C(O)c1ccc(OC)c(OC)c1,0,0.22611666,13951 -37332,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.4046469,5357 -37345,Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)cc1Cl,0,0.20486782,15441 -37346,CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O,0,0.48888502,3284 -37349,CCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1,0,0.30050886,9538 -37350,O=C(/C=C/Nc1ccc(F)cc1)c1cccs1,0,0.41263378,5131 -37353,COCCCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.25923017,11790 -37383,Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.42434227,4805 -37400,CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(N)cc1,0,0.41543195,5061 -37417,O=C(Nc1ccccc1Cl)O/N=C/c1ccncc1,0,0.41245505,5141 -37421,O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1ccco1,0,0.48870844,3288 -37480,O=S(=O)(/N=C(/Nc1ccc(F)cc1F)c1ccc(Cl)cc1)c1ccccc1,0,0.33089453,8120 -37497,Cc1ccc(S(=O)(=O)N/N=C\c2ccc(C)o2)cc1,0,0.38486522,6018 -37515,O=S(=O)(/N=C(/c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.25420892,12108 -37517,Cc1ccsc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.4884273,3295 -37521,Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1,0,0.5847912,1770 -37522,O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-],0,0.78168386,336 -37524,O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.19929075,15829 -37526,Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)o1,1,0.87133765,94 -37532,CCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)CC)cc3)n2)cc1,0,0.5736719,1912 -37534,NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1,0,0.25239375,12224 -37536,CC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.25883245,11826 -37544,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1,0,0.242919,12845 -37557,FC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,0,0.3056926,9276 -37584,Oc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1,0,0.6895398,816 -37593,Cc1cc(C)cc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)c1,0,0.51301974,2809 -37611,CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C,0,0.28583965,10324 -37633,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC(=O)N(c4ccccc4)C3)C2=O)cc1,0,0.4273577,4730 -37643,Cc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.44635165,4225 -37658,O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2)cc1,0,0.4697681,3687 -37663,COc1ccc(Oc2cc(F)nc(N)n2)cc1,0,0.2727967,11043 -37681,Fc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.16000651,18710 -37704,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccc(Cl)cc1,0,0.77179843,381 -37709,Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1,1,0.81169003,234 -37716,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.3074463,9203 -37722,COc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1,0,0.5343727,2475 -37729,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccccn1,0,0.6127116,1446 -37743,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)c(Cl)c1,0,0.20885268,15155 -37746,CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1,0,0.09184265,22689 -37766,Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1,0,0.14044032,20044 -37777,CCNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.17801163,17366 -37806,O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(Br)cc1,0,0.41728398,5008 -37810,Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.5072633,2921 -37819,CCc1cccc(CC)c1NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.6677581,955 -37830,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc2c1=O,0,0.6750942,904 -37841,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.13038874,20742 -37845,CCOC(=O)c1cc2c(C)n(-c3ccc(N(C)C)cc3)c(C)c2cc(C(=O)OCC)c1=O,0,0.2804112,10619 -37860,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.304061,9362 -37862,Cc1cc(O)c(C(C)C)cc1NC(=O)c1cccc(Cl)c1,0,0.5113282,2842 -37869,COCCCNC(=O)/C=C/c1cccc(Cl)c1,0,0.27987847,10645 -37879,COc1ccc(C(=O)/C=C(\C)Nc2ccc3c(c2)OCO3)cc1,0,0.48005018,3456 -37902,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2cccnc12,0,0.22045322,14346 -37905,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCCC2)cc1,0,0.24601732,12648 -37909,O=[N+]([O-])c1ccc(-c2cnc(SCc3ccccc3Cl)[nH]2)cc1,0,0.28071973,10601 -37922,Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,0,0.42780757,4717 -37931,Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2,0,0.2899682,10100 -37959,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12,0,0.29023442,10088 -37982,CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C,0,0.3361387,7895 -37984,O=C1N/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccc(F)cc1,0,0.63497186,1208 -38031,CSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.6609694,1008 -38035,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)o1,0,0.63493294,1210 -38042,O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2,0,0.3002392,9557 -38049,O=C(CNc1ccc(Br)cc1)c1ccccc1,0,0.3307697,8127 -38059,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.40559366,5324 -38062,O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12,0,0.7298257,574 -38071,O=C(Nc1ccccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.34196213,7635 -38074,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccccc1OC,0,0.118840784,21416 -38122,CC(C)(C)NC(=O)c1cccc(NC(=O)CSc2ccccc2)c1,0,0.15629877,18982 -38126,COc1ccccc1C(=O)Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1,0,0.7582389,431 -38135,COc1ccc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.21131352,14977 -38144,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1,0,0.80912256,241 -38154,CCC(C)(C)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.3749428,6372 -38170,Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.56504744,2012 -38185,N/C(Cc1ccc(Cl)c(Cl)c1)=N\OC(=O)c1cccs1,0,0.2546895,12077 -38248,CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12,0,0.70029366,747 -38263,Cc1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.19289677,16274 -38294,Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.4686434,3717 -38319,O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1,0,0.5944525,1664 -38320,COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C)cc3)cc2)cc1OC,0,0.48981535,3261 -38324,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1,0,0.3002268,9558 -38330,CCC(C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.41899478,4958 -38347,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1,0,0.6299313,1262 -38394,O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1,0,0.61531436,1417 -38407,COC(=O)CCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.17120472,17842 -38414,CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F,0,0.20139849,15693 -38432,N/C(=N\OC(=O)c1ccccc1Cl)c1ccccc1,0,0.37277353,6456 -38446,O=C1C(Cc2ccc(O)cc2)NC(=S)N1c1ccccc1,0,0.38943657,5848 -38448,CCOP(=O)(OCC)C(c1ccccc1)N(C)C=O,0,0.3439942,7540 -38461,Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)nc1,0,0.5236277,2628 -38468,O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccc(F)cc1,0,0.57167244,1938 -38496,CCOC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC,0,0.23489696,13352 -38498,CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)cc1,0,0.77804023,357 -38510,O=C(CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1,0,0.1420807,19931 -38544,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1,0,0.64266187,1140 -38546,O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCCC1,0,0.27376175,10971 -38555,Brc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1,0,0.72445554,600 -38558,COc1ccc(C(=O)NN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1,0,0.22002517,14367 -38571,CC(C)c1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.1924932,16306 -38602,O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cccc2cccnc12,0,0.2456049,12674 -38603,O=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1,0,0.32706103,8284 -38604,CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccccc21,0,0.20032811,15764 -38605,S=C(Nc1cccc(Cl)c1)NC1CCCCC1,0,0.44712305,4212 -38626,COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1,0,0.40778875,5267 -38644,CCc1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.38166744,6131 -38658,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.4089885,5234 -38685,O=C(c1cnccn1)N1CCN(c2ccccc2)CC1,0,0.21010672,15076 -38701,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2s1,1,0.6686893,949 -38734,COc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)c1,0,0.31581718,8795 -38747,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2,0,0.3855465,5983 -38762,Clc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,0,0.60440254,1538 -38770,CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(F)c3)CC2)cc1,0,0.25454286,12086 -38772,COc1ccc(C(=O)Nc2cc3c(cc2OC)CCCC3)cc1Br,0,0.49728647,3119 -38788,Cc1cc(C)cc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1,0,0.19226696,16322 -38792,Cc1nc(/N=C(\N)NC(=O)c2ccccc2)nc2ccccc12,0,0.59308016,1679 -38793,O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.085376576,22930 -38808,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.37016788,6569 -38810,Cc1ccccc1OCCNC(=O)c1ccccc1Sc1ccccc1C#N,0,0.4805248,3443 -38813,COc1ccc(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1,0,0.5420335,2348 -38816,COc1cc(C)ccc1OCCOc1c(Cl)cc(Cl)cc1Cl,0,0.5386918,2410 -38837,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1,0,0.5574764,2102 -38844,CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1,0,0.7152461,659 -38852,O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.3269095,8291 -38855,CCCCc1ccc(N=N/C(C(=O)Nc2ccc(NC(C)=O)cc2OC)=C(/C)O)cc1,0,0.31568116,8800 -38861,COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1,0,0.33955023,7740 -38862,CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Cl)cc2)CC1,0,0.78175616,335 -38876,CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.82164705,209 -38881,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,0,0.70295465,728 -38885,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.22230108,14210 -38888,CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21,0,0.16079058,18662 -38895,Cc1occc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.70296484,727 -38896,O=C(O/N=C1/CCSc2ccccc21)c1ccccc1,0,0.40884867,5240 -38910,CC(CCc1ccccc1)NC(=O)/C=C/c1ccccc1,0,0.565658,2006 -38915,CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.41748816,5000 -38917,Brc1ccccc1OCCOCCOc1cccc2cccnc12,0,0.25147152,12288 -38936,COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2ccccc12,0,0.47836113,3503 -38942,Cc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1,0,0.4420537,4330 -38962,Cc1cccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.20985766,15093 -38973,Cc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2)c1C,0,0.3497597,7288 -39016,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C,0,0.05617742,23595 -39025,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccccc1,0,0.2650302,11489 -39057,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])c1,0,0.44083914,4359 -39077,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Br)cc1,1,0.73613137,536 -39089,COc1cc(C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC,0,0.32957855,8170 -39109,COC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.36220515,6869 -39116,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1,0,0.23135862,13585 -39154,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.5138345,2796 -39158,CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1,0,0.2241983,14081 -39166,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.33041972,8141 -39169,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.23128171,13588 -39175,Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.45730066,3952 -39189,C=C(C)CNC(=S)N/N=C\c1ccc2c(c1)OCO2,0,0.4685817,3718 -39208,CN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,1,0.31689993,8754 -39210,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.2366861,13239 -39211,O=C(c1ccccc1F)c1cn(Cc2ccccc2)c2ccccc12,0,0.56924427,1970 -39228,COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])cc1OC,0,0.4531876,4030 -39230,O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl,0,0.25765073,11900 -39241,Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.26452947,11516 -39248,O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1Br,0,0.68009627,869 -39273,CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N,1,0.7911733,293 -39284,CC(=O)Oc1ccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)cc1,0,0.2902902,10080 -39309,COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1,0,0.08121703,23051 -39327,COc1ccccc1NC(=S)N1CCC(c2nc3ccccc3o2)CC1,0,0.2496609,12415 -39331,O=C(NCCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.21584862,14655 -39345,CCc1cc2ccc(C)cc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.24519263,12699 -39349,Cc1cc(N2CCOCC2)nc(-c2ccc(Br)cc2)n1,0,0.34005618,7711 -39371,CCOc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccccc1,0,0.15477017,19105 -39382,CC(C)C(O)(C#CCN1CCCCC1)C(C)C,0,0.3257098,8336 -39388,CCCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,0,0.22449909,14061 -39392,CC(C)Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,0,0.577808,1876 -39395,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2cc(C)cc(C)c2)cc1,0,0.3021985,9454 -39403,CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.88998663,73 -39415,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2cccc(C)c2)C1=O,0,0.41382122,5097 -39416,CC(C)CCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1,0,0.11286375,21747 -39424,COc1ccc(Nc2nc3ccc(C)cc3cc2C#N)c(OC)c1,0,0.6643579,981 -39425,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.44267818,4313 -39442,CCNC(=O)C/C(C)=N/NC(=O)C1CCCCC1,0,0.15317573,19223 -39450,COC(=O)c1ccc(N=NN2CCCCCC2)cc1,0,0.2755105,10865 -39464,CC(C)Cc1nn2c(=O)cc(O)nc2s1,0,0.24174385,12927 -39481,COc1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.44849858,4179 -39504,COc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.34128994,7665 -39548,CC1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.22102226,14304 -39553,O=C(COCC(=O)N/N=C/c1ccccc1F)N/N=C/c1ccccc1F,0,0.48698428,3322 -39573,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1,0,0.32528678,8356 -39589,CCCOC1OC(=O)c2c1ccc(OC)c2OC,0,0.295683,9784 -39603,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.19095191,16421 -39612,O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1cccs1,0,0.3707115,6543 -39618,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccs1,0,0.43124825,4624 -39619,CNC(=S)SCCOc1ccccc1C,0,0.35426605,7122 -39620,COc1cccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1,0,0.14557573,19702 -39622,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.7679437,395 -39633,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.38405505,6047 -39640,CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.6706165,935 -39671,COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C,0,0.22140853,14268 -39680,O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)nc1,0,0.76433164,408 -39686,COc1ccc(/C=N/Nc2cc(OC)ncn2)cc1,0,0.5396035,2397 -39724,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCc1ccccc1,0,0.21373075,14802 -39733,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1,0,0.2088511,15156 -39734,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1,0,0.36403584,6793 -39744,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Cl)cc1,0,0.79185575,291 -39755,N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1,0,0.45762637,3945 -39771,COCCCNC(=S)NNC(=O)c1ccoc1C,0,0.32005522,8587 -39793,CCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2,0,0.5040002,2973 -39797,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.33988228,7725 -39825,C=CCn1c(CNC(=O)c2cccs2)nnc1SCc1ccc(Cl)cc1Cl,0,0.23396184,13407 -39843,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Cl)cc2)CCCC1,0,0.6088316,1485 -39862,O=C(N/C(=C/c1cccc(Br)c1)c1nc(=S)[nH][nH]1)c1ccccc1,0,0.6543723,1063 -39867,O=C1C=C(NCc2ccc(Cl)cc2)CCC1,0,0.3020985,9457 -39884,Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)cc1,0,0.5476075,2266 -39888,Cc1ccc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)o1,1,0.5979407,1617 -39897,CCCCCCN1CC(C(=O)OCC)C(=O)C1=O,0,0.18376663,16956 -39923,CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.2865388,10284 -39935,COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC,0,0.7667842,399 -39937,CCCN1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.1547946,19103 -39947,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1,0,0.14316542,19867 -39953,Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1,0,0.32328242,8445 -39956,COc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1,0,0.48173237,3424 -39972,CC(C)C1CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2)CCO1,0,0.40883735,5241 -39996,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.37917697,6223 -40000,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.5171866,2736 -40019,CC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc(Cl)c(OC(C)C)c(Cl)c1,0,0.7041153,718 -40027,Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C,0,0.41597354,5050 -40047,CCCCc1c(O)nc2ccccn2c1=O,0,0.3443646,7520 -40050,C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1,0,0.28605998,10311 -40051,O=C(N/N=C/c1ccc[nH]1)c1cccc([N+](=O)[O-])c1,0,0.5701288,1958 -40074,O=[N+]([O-])c1ccccc1Sc1nccn1Cc1ccccc1,0,0.29315895,9908 -40092,CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,0,0.16415395,18391 -40102,COc1ccc(OP(C)(=O)Nc2ccccc2Br)cc1,0,0.39189485,5755 -40109,Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.5130807,2807 -40131,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1,0,0.20700194,15278 -40148,COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.4272731,4735 -40178,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl,0,0.6137251,1437 -40206,CCCN1CCC(NC(=S)Nc2ccc(C(=O)OCC)cc2)CC1,0,0.21370465,14804 -40212,O=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.7265738,591 -40222,Cc1ccc(SCCc2ccc(C)nc2)cc1,0,0.3452222,7480 -40242,COc1cc(CNCc2ccc(SC)cc2)cc(OC)c1,0,0.39570838,5633 -40255,COc1ccc(CCNC(=O)c2sc3ccccc3c2Cl)cc1OC,0,0.44083408,4360 -40259,O=C(NNC(=O)c1ccco1)c1ccccc1,0,0.22301371,14169 -40273,O=C(N/N=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cncc(Br)c1,0,0.6036393,1551 -40280,COc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.24713747,12579 -40292,CCCCOC(=O)N/N=C/C=C/c1ccccc1,0,0.5169741,2743 -40301,CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1,0,0.38085786,6158 -40312,COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c(OC)c1,0,0.27316114,11020 -40322,COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1,0,0.30510452,9310 -40333,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.31053913,9048 -40335,COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1,0,0.3341391,7987 -40341,CCCCOc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccco2)cc1,0,0.20972437,15104 -40377,Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1F,0,0.34577093,7444 -40386,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.38411868,6045 -40390,CCCCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.3446572,7499 -40391,CCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-],0,0.28939924,10133 -40411,Clc1ccccc1CSc1nncn1NC/C=C/c1ccccc1,0,0.20731835,15253 -40433,O=C(/C=C/c1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.38925505,5858 -40438,O=C(O)CC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.11453658,21659 -40473,O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1,0,0.80349874,256 -40476,Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1,0,0.408563,5247 -40486,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.20795844,15211 -40490,O=C(NCCc1ccccc1)Nc1cccc(Cl)c1,0,0.2486578,12481 -40520,Cc1cc(Cl)ccc1OCC(=O)NCCCCc1ccccc1,0,0.22399114,14096 -40523,O=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0,0.38428247,6036 -40538,CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCCCC2,0,0.4061335,5303 -40545,CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.20693792,15283 -40549,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1,0,0.29390174,9880 -40560,CN1CCN(C(=S)c2ccc(Br)cc2)CC1,0,0.26924974,11230 -40565,CCOc1cc(C=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.37374255,6422 -40574,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1F,0,0.18321668,17001 -40578,CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1,0,0.35046926,7261 -40582,COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.18626244,16783 -40593,CNC(=O)c1cc(Cl)c(OC)c(OC)c1,0,0.33884904,7771 -40594,CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1,0,0.44544813,4237 -40615,COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.41128886,5167 -40617,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.26977354,11206 -40622,COCCCN(CCCN)Cc1ccco1,0,0.3087488,9136 -40640,C(=C/c1nc(-c2ccccc2)no1)\c1ccccc1,0,0.72433037,602 -40676,Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O,0,0.37476838,6380 -40677,O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1,0,0.27597162,10839 -40680,COc1ccccc1CCNC1CCCC(C)C1,0,0.31910953,8634 -40682,CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.21113287,14990 -40698,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCCO)cc1,0,0.15447211,19132 -40718,COc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1,0,0.4535964,4016 -40730,COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2F)cc1,0,0.38341874,6074 -40746,CN1C(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2C1=O,0,0.36567587,6738 -40747,Cc1ccc(C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.17404486,17643 -40754,COc1ccc(C(=O)N/C(=C/c2cccs2)c2nc3ccccc3[nH]2)cc1OC,0,0.7801633,346 -40758,COC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)NC1c1cc(C)ccc1C,0,0.6713975,929 -40764,CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.15557387,19047 -40785,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.32920128,8185 -40793,CCOc1ccccc1-n1c(=O)c2ccccc2c2ccccc2c1=O,0,0.61714005,1398 -40804,COc1ccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c([N+](=O)[O-])c1,0,0.25149336,12284 -40805,COc1ccccc1CNC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.30324966,9399 -40822,CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-],0,0.3283714,8219 -40831,Cc1ccc(/C=C2\SC(N)=NC2=O)s1,0,0.5390461,2402 -40839,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1,0,0.29300886,9917 -40888,CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1,0,0.19926932,15830 -40909,COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1,0,0.5062133,2944 -40938,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1C,0,0.25585952,11999 -40946,O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2,0,0.34404373,7536 -40969,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.35349378,7141 -40993,O=C(c1cnccn1)N1CCN(c2ccccc2F)CC1,0,0.17865443,17302 -41001,COC(=O)c1c(NC(=S)Nc2cc(OC)c(Cl)cc2OC)sc2c1CCCCC2,0,0.45187134,4069 -41012,Cc1cc(C)c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)c(C)c1,0,0.69776756,765 -41023,Cc1cccc(C(=O)Nc2nccs2)c1[N+](=O)[O-],0,0.42268455,4860 -41033,O=C(Nc1cccc(F)c1)c1ccccc1-c1ccccc1,0,0.4295181,4670 -41062,COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1,0,0.45734125,3951 -41079,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1C,0,0.359163,6961 -41115,CC(=O)N/C(=N\OCc1ccc(Br)cc1)c1nonc1NC(C)=O,0,0.30612543,9253 -41126,Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1,1,0.52916217,2547 -41139,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1cccnc1,0,0.3501414,7277 -41142,CCOc1ccc(-n2cccc2C=O)cc1,0,0.4473041,4206 -41150,Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-],0,0.43627307,4482 -41159,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(C)cc1,0,0.324732,8378 -41160,O=c1c2ccccc2nc(SCc2cccc(F)c2)n1C1CCCC1,0,0.2207219,14326 -41188,Cc1nnc(SCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)s1,0,0.41682127,5023 -41197,Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(N)=O)c1C,0,0.7385641,518 -41201,Cc1ccnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.25298274,12194 -41209,O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.30791613,9180 -41223,COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C,0,0.20411794,15491 -41224,COc1ccc(C)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.3171776,8730 -41229,COc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2OC)cc1,0,0.5291095,2549 -41249,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C,0,0.19251706,16304 -41250,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.5817717,1818 -41256,CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.2474897,12548 -41260,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccccc12,0,0.52796197,2563 -41282,O=C(Nc1cccc2ccccc12)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1,0,0.30359203,9386 -41296,COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)c(C)c1,0,0.2851335,10373 -41353,CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.6548006,1059 -41357,FC(F)Oc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl,0,0.50641584,2938 -41379,CC(C)(CNC(=O)/C=C/c1ccc(F)cc1)CNC(=O)/C=C/c1ccc(F)cc1,0,0.45394826,4009 -41381,O=C(NCCc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.58501244,1766 -41383,COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,0,0.69771236,766 -41397,CC(=O)N/C(=N\OCc1ccccc1Cl)c1nonc1NC(C)=O,0,0.37097764,6531 -41400,CNC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.18273023,17031 -41409,O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1,0,0.46697894,3754 -41410,COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC,0,0.855374,136 -41413,CCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.7826019,330 -41416,CC(C)(C)c1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)cc1,0,0.22961184,13704 -41455,CCOC(=O)C(=O)NNc1cccc(C)c1C,0,0.17105612,17851 -41457,Cc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O,0,0.854533,139 -41487,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1,0,0.54838824,2255 -41502,COc1cc(OC)c(-n2cc(-c3ccc(Cl)cc3)[nH]c2=O)cc1Cl,0,0.72865963,580 -41511,Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.6651885,969 -41512,CC1(C)CC(CCNS(=O)(=O)c2ccccc2)(c2ccccc2)CCO1,0,0.2503596,12362 -41516,Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12,0,0.18965133,16528 -41518,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C=O)CC3)c2C)cc1,0,0.32474506,8377 -41550,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)CC1,0,0.26303804,11599 -41551,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)nn1,0,0.49080056,3239 -41556,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13254404,20608 -41569,O=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccc1,0,0.574352,1910 -41598,COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(OC)c3)n2)cc1,1,0.46462658,3797 -41607,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C,0,0.37261048,6465 -41623,O=S(=O)(c1ccc(Cl)cc1)n1c(Cc2ccccc2)nc2ccccc21,0,0.5978025,1621 -41625,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.39308786,5720 -41627,Cc1ccc(S(=O)(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.42272174,4859 -41636,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1,0,0.31452104,8869 -41645,CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2ccccc2C)cc1,0,0.36049238,6925 -41647,Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1,0,0.2719639,11087 -41648,COc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC,0,0.35302553,7165 -41653,Cc1ccccc1NC(=O)C(c1ccccc1)C1CCCC1,0,0.21425053,14762 -41674,CCCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2,0,0.3250495,8361 -41687,Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4)cs3)cc2)no1,0,0.6334277,1221 -41708,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)CC1,0,0.57082736,1948 -41722,CCN(CC)c1ccc(C(=O)O)cc1,0,0.26887748,11247 -41723,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11193324,21808 -41728,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(C)=O,0,0.14252423,19903 -41734,CCCCC1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C,0,0.3702876,6560 -41751,O=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.38421348,6041 -41752,COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C(=O)C12,0,0.3693399,6607 -41764,NC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.64175946,1154 -41770,CC(C)c1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.4490697,4158 -41796,Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)c(C)o1,0,0.8048781,249 -41802,Oc1ccc(Br)cc1C=Nc1ccc2c3c(cccc13)CC2,0,0.84886277,155 -41810,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,0,0.4801203,3453 -41815,CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)cc1,0,0.32869422,8206 -41843,COc1cc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc(OC)c1OC,0,0.7359275,539 -41863,Fc1ccccc1Nc1nc(-c2ccncc2)nc2ccccc12,0,0.6202049,1365 -41865,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccncc1,0,0.34615916,7423 -41873,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.36805275,6646 -41881,COc1ccc(/C(C)=N\NC(=O)CSc2nnc(C)s2)cc1,0,0.21482168,14727 -41888,O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1cccs1,0,0.1520757,19294 -41891,COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2)cc1,0,0.4803521,3447 -41905,CC/C(=N\Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.19498512,16110 -41908,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cncc(Br)c1,0,0.78879005,303 -41915,Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1,0,0.65809387,1030 -41921,CCOC(=O)C(NCCc1ccccc1)(NC(C)=O)C(F)(F)F,0,0.19187088,16354 -41923,CCOC(=O)C(NCCc1ccc(F)cc1)(NC(=O)CC)C(F)(F)F,0,0.17730094,17406 -41924,COc1ccc(C(=O)NNC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.1833728,16989 -41926,CCOC(=O)C(NCCc1ccccc1F)(NC(=O)CC)C(F)(F)F,0,0.16441806,18370 -41937,Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1,0,0.22085877,14309 -41938,COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC,0,0.6015025,1580 -41940,Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-],0,0.5631616,2035 -41945,O=[N+]([O-])c1ccc(OCC(O)CN(CCO)CCO)cc1,0,0.32168576,8512 -41967,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1O,0,0.47451076,3580 -41969,Cc1[nH]nc(SCC(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-],0,0.31725672,8723 -41994,O=[N+]([O-])c1cccc(-c2nc(Oc3ccc(Cl)cc3)c3ccccc3n2)c1,0,0.7551684,446 -42007,CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)cc(C)c(O)c2n1,0,0.62960374,1265 -42045,Cc1ccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)nc1,0,0.30010608,9562 -42053,O=C(COc1ccccc1/C=C1/NC(=O)NC1=O)Nc1ccccc1,0,0.49756107,3117 -42076,C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1)c1ccncc1,0,0.2373366,13198 -42082,O=C(Nc1ccc(F)cc1)c1ccc(COc2ccccc2)cc1,0,0.32034734,8575 -42092,O=[N+]([O-])c1ccc(Cl)c(CN2CCC(O)CC2)c1,0,0.28966323,10115 -42098,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1,0,0.49171692,3220 -42110,COC(=O)c1sc2nc(N)c(C#N)cc2c1N,0,0.572389,1926 -42133,NC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.35754433,7007 -42161,O=C(COC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.37833068,6251 -42165,COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1ccco1,0,0.53696954,2438 -42179,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1,0,0.13857721,20180 -42195,O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,0,0.4443371,4268 -42217,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25277275,12206 -42235,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1,0,0.3741302,6407 -42241,Cc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(Br)c1,0,0.18787608,16658 -42243,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nc(OC)n1,0,0.37072566,6542 -42247,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.22562666,13985 -42292,CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.68582153,835 -42305,O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1,0,0.4187885,4966 -42325,CC1(C)C([N+](=O)[O-])C(c2ccc(O)cc2)NC(c2ccc(O)cc2)C1[N+](=O)[O-],0,0.3427034,7602 -42327,O=C(O)CCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.14417282,19796 -42336,O=C(O)/C=C/C(=O)Nc1cccnc1,0,0.28154945,10560 -42341,COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1,0,0.6087983,1486 -42348,CC(NC(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O)c1ccccc1,0,0.2902526,10085 -42373,COc1ccc(CCn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1,0,0.8422102,168 -42376,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1OC,0,0.60422516,1542 -42385,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(F)cc1,0,0.16563109,18283 -42389,Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4cn[nH]c4-c4ccccc4)S3)CC2)c1,0,0.7053243,710 -42397,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19276366,16285 -42398,COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.18216982,17063 -42401,O=[N+]([O-])c1ccc(Nc2ccccc2)nc1,0,0.4184781,4974 -42402,Cc1ncc([N+](=O)[O-])n1Cc1ccccc1,0,0.34415993,7532 -42407,Cc1nnc(SCC(=O)Nc2ccc(Cl)cn2)s1,0,0.17439005,17617 -42423,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1,0,0.15917557,18767 -42429,COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1,0,0.26935825,11226 -42465,Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1,0,0.29710466,9712 -42477,COc1ccc(CCn2c(C(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.43582428,4492 -42479,Cc1ccc2cc(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)c(Cl)nc2c1,0,0.724635,599 -42498,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1,0,0.3758557,6336 -42511,Cc1ccc(S(=O)(=O)NCCNC(=O)c2nonc2N)cc1,0,0.24133699,12960 -42547,Cc1cc(C)nc(-n2ncc3c2CC(c2ccccc2C)CC3=O)n1,0,0.6326004,1231 -42555,CCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1,0,0.6237738,1319 -42560,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(O)cc2)cc1,0,0.43290222,4573 -42568,CCOC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,1,0.27238443,11061 -42576,CCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.21855378,14468 -42587,COc1ccc(C2=NOC(COc3ccc(Cl)c4cccnc34)C2)cc1OC,0,0.7109631,686 -42596,CCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06283566,23495 -42608,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccc(F)cc1,0,0.25857744,11841 -42621,COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.14002547,20070 -42645,COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1,0,0.44421992,4273 -42656,CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.45502016,3995 -42676,Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc1n2CC(=O)O,0,0.12186475,21241 -42691,CC(=O)Nc1c(O)nc(SCc2ccccc2C#N)[nH]c1=O,0,0.23181234,13549 -42725,C/C(=N\NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccncc1,0,0.40894988,5235 -42741,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,0,0.6250642,1308 -42744,Cc1nc(NC(=O)c2ccc(Cl)cc2)nc2cc3c(cc12)OCO3,0,0.71207225,676 -42748,CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O,0,0.73863643,517 -42761,CC[C@H](C)NC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,0,0.34174964,7644 -42791,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(Cl)c([N+](=O)[O-])c1,0,0.72217804,617 -42805,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(OC)c(OC)c4)ccc3c2=O)cc1,0,0.3542249,7124 -42807,COc1cccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1OC,0,0.45774013,3940 -42817,COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.3944852,5680 -42838,Cc1cccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)COC(C)(C)C5)c2=O)c1,0,0.43066153,4635 -42845,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O,0,0.32819286,8227 -42868,Cc1nn2c(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nnc2c2ccccc12,1,0.33950868,7742 -42876,COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,0,0.47071415,3669 -42878,CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21,0,0.74076134,505 -42891,COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C)cc2)cc1,0,0.29167706,10008 -42912,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1OC,0,0.29723564,9706 -42925,COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccccc2)cc1OC,0,0.69589955,776 -42926,CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc21,0,0.79481095,283 -42933,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccccc1O)OCO2,0,0.77960324,352 -42941,CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1,0,0.10728656,22016 -42952,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1,0,0.31997177,8589 -42955,CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.3226029,8475 -42956,O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1,0,0.30127692,9494 -42982,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.48584372,3350 -42994,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NC1CCCC1,0,0.14526312,19714 -42996,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1Cl,0,0.5985285,1610 -43016,Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2,0,0.6972151,768 -43022,COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1,0,0.18846709,16608 -43023,NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.41884494,4963 -43027,CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1,0,0.3804601,6176 -43061,Oc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.65647316,1047 -43083,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1,0,0.34253436,7608 -43100,COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1OC,0,0.690251,810 -43103,Cc1ccc(C)c(N2CN(Cc3cccnc3)CNC2=S)c1,0,0.300564,9536 -43104,CCN1CNC(=S)N(Cc2ccccc2)C1,0,0.2687743,11258 -43112,Cc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl,0,0.61946326,1374 -43115,CN(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.2806207,10608 -43117,COC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1,0,0.43542364,4502 -43133,O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.6015431,1579 -43140,CCC(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.2540409,12127 -43150,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.3973368,5585 -43152,CN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1,0,0.38719794,5928 -43160,O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)nc1,0,0.4480405,4192 -43170,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(C)cc2C)cc1,0,0.51295364,2810 -43187,Cc1ccn2cc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nc2c1,0,0.61963934,1371 -43197,Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1,0,0.5570544,2108 -43216,Cn1c(CC(=O)Nc2ccccc2C(F)(F)F)c(Sc2ccccc2)c2ccccc21,0,0.44604918,4230 -43225,N#C/C(=C\c1ccc(Br)s1)C(=O)N1CCN(c2ccccc2)CC1,0,0.30491087,9315 -43228,CC(=O)c1cccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)c1,0,0.3443537,7521 -43232,Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1,0,0.35707083,7022 -43239,COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1,0,0.526079,2587 -43267,CCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,0,0.20921786,15131 -43305,CN(C)/C=N/c1cc(=O)[nH]c(=O)n1CC1CC1,0,0.23974484,13048 -43313,CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C,0,0.32292518,8461 -43332,COc1ccc(C(=O)c2ccc(OC)c(Br)c2)cc1Br,0,0.5642973,2026 -43337,Cc1cccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.22911216,13737 -43355,CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1,0,0.3488148,7319 -43367,O=C(N/N=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-],0,0.7150993,660 -43372,O=C(N/N=C/C1CC=CCC1)c1cc(Br)ccc1O,0,0.61500967,1420 -43391,COc1cc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc(OC)c1OC,0,0.78060776,344 -43418,Cc1ccc(NC(=O)C(=O)NCCOc2ccc(Cl)cc2)c(C)c1,0,0.29159355,10018 -43433,Cc1csc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1,1,0.38453126,6027 -43446,Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1,0,0.2998016,9578 -43458,CC(Oc1cccc(Cl)c1)C(=O)NCCCCc1ccccc1,0,0.17625567,17487 -43482,Cn1c(NC(=S)Nc2ccccc2)nc2ccccc21,0,0.40144843,5452 -43493,CCN(CC)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1,0,0.77307147,377 -43520,Cc1ccc(C(=O)NCCCc2ccccc2)s1,0,0.28271803,10500 -43535,COc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.2986643,9630 -43552,S=C(Nc1ccccc1)c1nc2ccccc2s1,0,0.5078226,2910 -43555,NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccccc1,0,0.49238154,3205 -43579,O=C(O)/C=C/C(=O)NNC(=O)c1cccc(Br)c1,0,0.33360717,8011 -43592,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.55012524,2218 -43619,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1,0,0.49211857,3213 -43621,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.28711322,10250 -43632,COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)ccc23)cc1,0,0.485484,3357 -43633,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.49919996,3082 -43638,CN(c1ccccc1)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.13678046,20329 -43663,COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)c1,0,0.44407853,4278 -43666,O=[N+]([O-])c1ccc(Cl)c(CN2CCSCC2)c1,0,0.3452103,7481 -43670,Cc1cccc(NCc2ccccc2OCc2ccccc2F)c1,0,0.5218187,2661 -43679,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1,0,0.37771267,6272 -43695,CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(C)c2)nc1-c1ccccc1,0,0.51201576,2828 -43704,Cc1cccc(C)c1NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.8958357,67 -43705,CCN(CC)C(=O)COc1ccc(C=O)cc1OC,0,0.20686358,15289 -43736,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1Sc1ccccc1,0,0.43619674,4485 -43753,BrCCOCCOc1ccc2ccccc2c1,0,0.22880465,13758 -43757,O=C(CN1CCCCCCC1)N/N=C/c1ccccc1F,0,0.286378,10291 -43759,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccccc1,0,0.2177638,14526 -43760,COC(=O)CCC(=O)NNC(=O)c1cccc(Br)c1,0,0.16985092,17956 -43770,N/C(=N\OC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.19879891,15846 -43772,CCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.5015326,3026 -43778,Cc1ccc(S(=O)(=O)N(C)/N=C/C=C/c2ccccc2)cc1,0,0.6928058,795 -43782,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1,0,0.5957205,1645 -43793,Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1,0,0.56079125,2063 -43797,COc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c([N+](=O)[O-])c1,0,0.28704372,10257 -43805,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSC1CCCCC1,0,0.14335328,19857 -43829,N/C(=N\OC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.22695462,13887 -43835,Cc1cccc(NC(=S)NC2CCCC2)c1,0,0.33573186,7909 -43848,CC(C(=O)NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1442938,19787 -43861,Fc1ccc(CNC(=S)Nc2ccccc2Cl)cc1,0,0.23304267,13466 -43874,COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1,0,0.2732526,11016 -43883,CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1,0,0.39408255,5687 -43890,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1,0,0.17614488,17492 -43903,COc1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.73762286,525 -43911,Cc1cc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2cc1C,0,0.5502222,2214 -43913,CCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.33369958,8008 -43940,COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.20471148,15456 -43968,O=C(CNCc1ccccc1)Nc1ccccc1-c1ccccc1,0,0.43810037,4437 -43969,CCOC(=O)N1N=C(C)CC1(O)c1ccccc1,0,0.5747775,1904 -43979,CCCCCCCCCCSc1n[nH]c(N)n1,0,0.21463801,14741 -43983,CCOC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,0,0.6978282,764 -43996,COc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.13600469,20367 -44018,CCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1,0,0.4332685,4561 -44020,COCC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.16168053,18588 -44026,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)c(OC)c1,0,0.23895021,13097 -44030,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccccc2)cc1,0,0.29236445,9962 -44068,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1,1,0.78334165,325 -44078,O=C(COc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.30832633,9156 -44085,COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCC2)cc1OC,0,0.4166199,5032 -44094,CCC(C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.40049607,5482 -44096,COCCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.3554603,7078 -44103,NC(=O)N(CCC(=O)O)c1ccccc1,0,0.14366275,19829 -44117,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1,0,0.55622137,2120 -44144,Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12,0,0.4657034,3780 -44146,COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC,0,0.6848283,840 -44195,CCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.31197,8984 -44203,O=C(Cc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl,0,0.61590374,1413 -44206,CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.3354528,7923 -44253,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.46572888,3779 -44254,CC(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.33288425,8044 -44255,CNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.16592047,18267 -44283,Cc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1,0,0.8924025,69 -44326,O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.277562,10760 -44341,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.27285483,11041 -44396,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.23612301,13276 -44403,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1,0,0.29269192,9941 -44419,O=c1[nH]cc([N+](=O)[O-])cc1Br,0,0.22692548,13891 -44426,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccnc2)cc1,0,0.17785524,17375 -44428,Cc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1,0,0.40887034,5237 -44473,C(=N/Nc1nc2ccccc2[nH]1)\c1c[nH]c2ccccc12,0,0.85715985,130 -44477,O=C(Nc1ncccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3814599,6139 -44490,Cc1cccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)c1,0,0.49938735,3077 -44492,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.40342072,5399 -44497,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.71487606,661 -44513,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1,0,0.6743479,912 -44536,O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O,0,0.5525018,2171 -44551,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1,0,0.34748444,7365 -44553,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.3898536,5830 -44578,CC1(C)CC(C)(O)N(Cc2ccccc2)C(=S)N1,0,0.19270208,16291 -44582,CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1,0,0.48520756,3365 -44609,CCc1nn2cc(C(=O)c3ccccc3O)cnc2c1-c1ccc(F)cc1,0,0.6091688,1482 -44618,Cc1cccc(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1,0,0.77975214,350 -44624,CCOc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1,0,0.44893283,4165 -44627,CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1,0,0.17925555,17266 -44666,NC1=NC(=O)C(Cc2cccc(Cl)c2)S1,0,0.2821934,10527 -44673,O=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1,0,0.27130646,11121 -44674,Cc1cc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C,0,0.48356733,3397 -44676,N/C(CN1CCCC1=O)=N\OC(=O)c1ccc(Cl)c(Cl)c1,0,0.17256817,17736 -44677,Cc1ccc(-n2c(C)n[nH]c2=S)cc1,0,0.1723525,17755 -44700,Cc1oc(-c2ccccc2)cc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.27950364,10664 -44713,COc1ccccc1/C=C/C(=C1/C(=O)N(c2ccccc2)N=C1C)c1ccc(C)cc1,0,0.5516405,2184 -44737,Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccccc1,0,0.3582204,6993 -44759,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccccn1,0,0.27834556,10719 -44772,Cc1cc(Oc2ccc(Br)cc2)nc(SCC(=O)c2ccccc2)n1,0,0.4075321,5275 -44776,Cc1ccc([N+](=O)[O-])cc1NC1CC(O)C(CO)O1,0,0.41921702,4953 -44777,NNC(=O)CN1C(c2ccc(Br)cc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.49911484,3085 -44785,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1,0,0.31031117,9058 -44786,Cc1ccccc1/C(N)=N/OC(=O)c1cccs1,0,0.30439344,9343 -44789,Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccccc2)cc1,0,0.27199483,11083 -44793,Cc1ccc(NC2=CC(=O)CC(c3ccc(Cl)cc3)C2)cc1,0,0.66538966,966 -44833,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1,0,0.6029209,1560 -44858,CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.20843615,15179 -44859,CCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.2261183,13950 -44874,CCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.31466374,8859 -44876,CCC(NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(C)=O)C(=O)O,0,0.08875014,22818 -44902,COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.7600668,422 -44909,CC(C)C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.18059373,17165 -44919,O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)O,0,0.5655753,2008 -44928,CCOC(=O)CCC(NC(=O)CCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.21024933,15061 -44947,CCCCCCc1cc2cc(C(=O)Nc3ccccc3)c(=O)oc2cc1O,1,0.7430858,493 -44980,Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)c(C)c1,0,0.11282082,21751 -45016,CCC(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.45313254,4031 -45025,O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.27311563,11026 -45045,Cc1ccc2nc(-c3ccc(SCC(=O)Nc4nc(C)cs4)nc3)[nH]c2c1,0,0.5180904,2720 -45054,COc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccccc1,0,0.24906121,12454 -45071,CC1CC(=O)NN=C1c1ccc(N)c([N+](=O)[O-])c1,0,0.30058756,9532 -45098,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1nccs1,0,0.55169284,2182 -45121,Cc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C,0,0.5091816,2883 -45126,CCN(CC)CCCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1,0,0.13991469,20076 -45138,CCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1,0,0.24663985,12608 -45178,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccn2)cc1,0,0.59151274,1695 -45209,COc1ccc(/C=C/C(=O)NCc2cccnc2)cc1,0,0.3612952,6901 -45241,O=C(O)c1ccc(N=NN2CCOCC2)cc1,0,0.14925385,19469 -45271,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC,0,0.38991526,5825 -45293,CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Br)cc2)C1,0,0.3529421,7167 -45304,CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1,0,0.51480013,2771 -45324,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1,0,0.3900274,5819 -45352,COc1ccccc1C(NC(=O)C1CCCCC1)c1c(O)ccc2ccccc12,0,0.61481684,1422 -45374,COc1ccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.4007248,5473 -45385,N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1,0,0.51198226,2829 -45419,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1,0,0.62572813,1305 -45425,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.06839713,23376 -45436,O=C(CNC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.25269338,12211 -45442,CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1,0,0.14432779,19786 -45461,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1,0,0.16610911,18249 -45489,O=C(Nc1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.1659479,18263 -45503,CCOC(=O)/C=C(/C)N1N=C(c2ccc(OC)cc2)CC1c1cccc([N+](=O)[O-])c1,0,0.5555577,2129 -45527,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.23091802,13609 -45528,COc1ccccc1NC(=O)C(=O)NCc1ccncc1,0,0.19075964,16443 -45537,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.46986654,3684 -45540,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC,0,0.5125005,2820 -45542,CN(C#N)c1nc(Cl)nc(Nc2cccc(Cl)c2)n1,0,0.5577059,2099 -45558,COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.36244518,6853 -45570,CN1C(=O)C(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)N(C)C1=O,0,0.3112145,9025 -45589,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.50738394,2918 -45591,CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1,0,0.53696966,2437 -45595,CC1S/C(=N/N=C2CCCCC2)NC1=O,0,0.24027771,13020 -45596,CCOC(=O)c1ccc(CNCc2ccccc2)cc1,0,0.29238486,9958 -45622,Cc1nn(CCCC(=O)NCc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.25826877,11857 -45655,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C\c1ccco1,0,0.56232435,2038 -45658,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)cc1,0,0.24527061,12694 -45659,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1,0,0.22327118,14142 -45681,COc1ccc(CCN2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1OC,0,0.22728837,13864 -45727,O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1ccccc1,0,0.20545799,15388 -45733,COCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.106191285,22073 -45746,CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.25384378,12138 -45763,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1Cl,0,0.31922975,8628 -45787,O=C(NCc1cccs1)c1cc(-c2ccccc2)nc2ccccc12,0,0.49396032,3182 -45789,CCc1cccc(C)c1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.31494588,8847 -45813,Cc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1,0,0.4409417,4357 -45815,COc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC,0,0.6537047,1068 -45824,COP(=O)(OC)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.31505486,8845 -45828,COc1ccc(C(CC(=O)Nc2ccccc2OC)n2cccc2)cc1,0,0.3012791,9493 -45834,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1OC,0,0.21586795,14653 -45847,COc1cc(C(=O)NCCC(=O)NCCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.2375313,13184 -45866,O=C(Nc1nnc(CSCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1,0,0.13825557,20201 -45885,O=C(Nc1cccs1)Nc1c(F)c(F)cc(F)c1F,0,0.21083558,15014 -45890,Cc1ccc(NC(=S)NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C,0,0.31042594,9055 -45908,CCC(C)NC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.12420625,21105 -45910,CC(C)CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.15402211,19165 -45912,CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.17104359,17854 -45951,CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1,1,0.7670237,398 -45956,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccs1,0,0.32688332,8293 -45993,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccccc2F)c1,0,0.5366427,2444 -46003,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,0,0.863878,103 -46015,Cc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1,0,0.28540653,10349 -46019,C/C(=N/NC(=O)OC(C)(C)C)c1ccco1,0,0.1594058,18755 -46023,O=C(NCCc1ccccc1F)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.11989558,21353 -46024,COc1ccc(CCNC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1,0,0.14787646,19553 -46026,COC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C,0,0.48767596,3314 -46037,O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.092949785,22646 -46059,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1,0,0.36717185,6682 -46080,CCCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.187534,16688 -46084,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(CC)c3ccccc23)cc1OCC,0,0.111043945,21840 -46117,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc21,0,0.13931465,20125 -46131,CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.16448139,18365 -46133,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1,0,0.19087745,16435 -46153,CSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1,0,0.49966413,3065 -46168,O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.39331678,5711 -46175,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1,0,0.28242683,10519 -46181,CC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1,0,0.25807804,11863 -46197,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccccc1,0,0.18498346,16874 -46199,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CSc3ccccn3)c2)cc1,0,0.6414907,1155 -46208,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(F)c1,0,0.3274837,8256 -46218,COc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1,0,0.8258951,200 -46222,CCSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12,0,0.3001728,9560 -46249,CC(C)c1nn2c(=O)cc(O)nc2s1,0,0.29305375,9913 -46258,COC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1,0,0.27172467,11096 -46282,CCOC(=O)C(O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.14559679,19700 -46310,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)Nc3ccc(F)cc3F)c3ccccc3c2=O)c1,0,0.2936444,9892 -46318,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccs2)cc1,0,0.723611,609 -46350,C/C(CC(=O)NC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br,0,0.22605534,13956 -46358,COc1ccccc1N/N=C/c1ccc2c(c1)OCO2,0,0.60611254,1518 -46395,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3o2)c1,0,0.3907778,5790 -46410,COc1cc(/C=C/C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC,0,0.524807,2611 -46427,COc1cc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc(OC)c1OC,0,0.5793186,1856 -46429,CCOC(=O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.30157048,9476 -46431,CCOC(=O)c1cnn(CCOC(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(OC)cc1,0,0.23658021,13247 -46444,COc1ccc(/C=C2/N=C(SCC(=O)Nc3cc(C)on3)N(c3ccccc3)C2=O)cc1,0,0.4787229,3493 -46446,Cc1ccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)cc1,0,0.62417674,1316 -46452,COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1,0,0.41015106,5204 -46467,Cc1ccnc(N2C(=O)CSC2c2ccc(Cl)cc2)c1,0,0.37320474,6441 -46469,O=C1OC(/C=C/c2ccccc2)=N/C1=C/C=C/c1ccccc1,0,0.7835298,323 -46472,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.14611167,19664 -46489,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccco1,0,0.53225464,2502 -46503,CCOc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.56850314,1978 -46509,Cc1ccsc1/C=N/Nc1nc2ccccc2s1,0,0.76245683,416 -46563,CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S,0,0.2886818,10168 -46583,CCOC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccccc2)cc1,0,0.08414447,22960 -46589,Cc1ccc2nc(-c3ccncc3)c(Nc3ccccc3)n2c1,0,0.6801929,868 -46614,COc1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)cc1OC,0,0.259296,11788 -46624,COc1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1,0,0.3151716,8832 -46626,Cc1c(N=C2SCC(=O)N2/N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.23009044,13678 -46635,COc1cccc(OCC(=O)NNC(=O)c2cnccn2)c1,0,0.17514747,17569 -46643,COc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1,0,0.7174548,640 -46683,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.28496173,10382 -46712,Cc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Cl,0,0.21277395,14868 -46713,CCN(C(=O)CSc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)c1cccc(C)c1,0,0.11731318,21500 -46765,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1,0,0.3834242,6073 -46769,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.40517083,5335 -46790,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.37228864,6480 -46808,CCOC(=O)CC(NC(=O)C(CC)c1ccccc1)c1ccccc1Cl,0,0.27249846,11054 -46820,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)nc1,0,0.36622134,6716 -46827,Cc1cc(C)cc(N2C(=O)CN(Cc3sccc3C)C2=S)c1,0,0.24517639,12700 -46829,CC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.09109765,22725 -46882,Cc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.30027646,9552 -46926,Clc1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.31953287,8614 -46940,CCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.5611797,2057 -46946,CC(=O)O/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.48410007,3382 -46955,CCOc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.1756715,17527 -46962,COc1ccc(C)cc1NC(=O)CCCN1C(=S)NC(C)(C)CC1C,0,0.14502442,19734 -47003,C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2ccccc2OC)C1,0,0.32352412,8433 -47056,Cc1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2n1-c1ccc(Br)cc1,0,0.30876195,9135 -47062,COC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0,0.44994813,4128 -47065,COc1cc([N+](=O)[O-])c(C(=O)N2CCOCC2)c([N+](=O)[O-])c1,0,0.23167938,13566 -47068,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(C)c2)c1C,0,0.23973699,13049 -47069,CCc1cccc(NC(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)c1,0,0.28259546,10507 -47083,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)cc1,0,0.15701014,18917 -47085,Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.3029939,9417 -47096,COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.43177244,4609 -47097,COc1ccc(-c2cn(-c3ccccc3)c3[n+]2CCS3)cc1,0,0.43177244,4610 -47109,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.21891218,14438 -47128,CC(C)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.16814604,18098 -47129,Cc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1,0,0.22042851,14349 -47199,Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.41608515,5044 -47217,O=C1OC(OC(=O)c2ccccc2Br)C(N2CCOCC2)=C1Cl,0,0.3057109,9275 -47225,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC,0,0.3626767,6840 -47227,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,0,0.3694961,6601 -47237,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(C)C)c(C)c1,0,0.3096414,9091 -47239,CN(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.74355185,491 -47249,Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.27478904,10902 -47256,O=C(O)CCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1,0,0.5510878,2197 -47259,Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.3888489,5875 -47270,CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O,0,0.46255082,3838 -47278,COc1ccc(N(C(=O)COc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.42682314,4745 -47280,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,0,0.36302277,6831 -47285,O=C(CCSCCc1ccccn1)Nc1c(F)cc(F)cc1Br,0,0.12352022,21138 -47290,O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.5151792,2767 -47292,COCCCN(C(=S)Nc1cccc(Cl)c1)C(C)c1ccncc1,0,0.30546004,9291 -47298,CC(C)OCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.41016164,5203 -47317,O=C(CCSCCc1ccccn1)Nc1ccc(Br)cc1F,0,0.13691872,20314 -47322,CCN(CC)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.30682856,9225 -47332,Cc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1,0,0.5433649,2328 -47336,O=C(O)c1ccc2nc(-c3ccccc3)sc2c1,0,0.29329324,9901 -47370,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NCCO,0,0.27988145,10644 -47390,CCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C,0,0.5887124,1720 -47412,CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2,0,0.47340554,3606 -47429,CN(C)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.30489275,9317 -47442,COc1ccc(Cn2c(-c3ccccc3C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.58154917,1819 -47454,COc1ccc(/C=N/NC(=O)c2c(C)n(C)c3ccc(OC)cc23)c(OC)c1,0,0.6224559,1335 -47460,CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1,0,0.34499398,7487 -47467,Fc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(F)cc2)cc1,0,0.74017674,509 -47476,CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1,0,0.36623594,6715 -47496,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3ccc(C)c(C)c3)nc(C)c2c1,0,0.8027995,259 -47500,CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.35207275,7200 -47524,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C,0,0.7444393,487 -47532,Oc1ccc(Br)cc1C=Nc1cn[nH]n1,0,0.5413193,2367 -47552,COc1ccc(CCn2c(C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.3865119,5948 -47585,COc1cc(C(=O)O/N=C2\C=CC(=O)C=C2C)cc(OC)c1OC,0,0.83245504,188 -47604,CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2C1C1C(=O)CC(C)(C)CC1=O,0,0.21768951,14530 -47642,CCOc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.82794696,196 -47643,Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.2499694,12394 -47656,Cc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccco1,0,0.13671586,20335 -47658,COc1cc2c(cc1OC)C(C1C(=O)CC(C)(C)CC1=O)N(C(=O)CCl)CC2,0,0.5929716,1682 -47668,Cc1oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1,0,0.20779835,15221 -47677,COc1ccc(C(NC=O)c2cc(OC)c(OC)cc2Br)cc1OC,0,0.75866723,429 -47681,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(F)cc1,0,0.39711082,5594 -47709,CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-])CC(C)(C)OC3,0,0.37415415,6404 -47722,O=C1N/C(=C\c2ccccc2)C(O)=C1C=NCc1ccccc1,0,0.5066616,2931 -47724,CCN(CC)C(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccc(OC)c(OC)c1)C2=O,0,0.655486,1055 -47737,CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCC2,0,0.60852265,1488 -47738,CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCC2,0,0.6273001,1292 -47749,COc1ccc(CC(=O)N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.5931497,1677 -47757,Clc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.7234924,610 -47759,Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1,0,0.5147368,2776 -47788,COc1ccc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1,0,0.75463116,450 -47795,CCCc1nc(Cl)c(C#N)c2c1CCCC2,0,0.46312127,3830 -47797,CC(C)c1nc(Cl)c(C#N)c2c1CSC(C)(C)C2,0,0.46323246,3825 -47807,Oc1ccccc1C=Nc1ccccc1-c1nc2ccccc2[nH]1,0,0.7946258,285 -47826,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.34480312,7490 -47840,Cc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1,0,0.51139957,2840 -47855,Cc1ccccc1C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.3653109,6752 -47864,COc1ccccc1C(CCNS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.4421702,4326 -47879,COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC,0,0.17813198,17358 -47881,O=C(C/C(=N\NC(=O)c1ccccc1Br)C(F)(F)F)c1cccs1,0,0.40516934,5336 -47882,O=C(N/N=C(/CC(=O)c1cccs1)C(F)(F)F)c1ccc(O)cc1,0,0.5762998,1891 -47905,C=CCn1c(C(CC(C)C)CC(C)O)n[nH]c1=S,0,0.15440828,19136 -47921,CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.33907545,7764 -47924,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1,0,0.6235427,1320 -47930,O=C(COC(=O)c1cc(Cl)nc2ccccc12)c1ccc(Cl)cc1,0,0.48207787,3417 -47933,Cc1ccccc1/C=N/NC(=O)Cn1nnc(N)n1,0,0.2676618,11317 -47937,CC(C)Oc1ccc(C(=O)NNC(=O)c2ccccc2C(=O)O)cc1,0,0.12179736,21246 -47938,Cc1ccccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.8553503,137 -47964,COc1cc(C(=O)NCC(=O)N/N=C/c2cccs2)cc(OC)c1OC,0,0.37361422,6427 -47983,Cc1cc(C)n2cc(CSc3nc4ccccc4s3)nc2n1,0,0.3011739,9500 -47986,Cc1ccccc1-n1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=O,0,0.56595325,2002 -47991,Cc1c(NC(=O)/C(C#N)=C\c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.5275182,2566 -48022,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1,0,0.6714306,928 -48023,COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1,0,0.42348143,4826 -48028,CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F,0,0.3622603,6865 -48035,COC(=O)C(O)(c1ccc(N=Cc2ccccc2O)c(C)c1)C(F)(F)F,0,0.7531287,456 -48039,Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1,0,0.48719582,3319 -48044,CCOc1ccc(CNC(=S)NCc2ccc(OCC)cc2)cc1,0,0.3099362,9077 -48051,CCCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.18685156,16744 -48074,Cc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C,0,0.5403518,2383 -48096,Fc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl,1,0.6955814,778 -48112,CCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-],0,0.3847556,6023 -48113,NNc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3,0,0.711141,684 -48143,COc1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1,0,0.29447988,9850 -48162,CC(C)CCNC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N,0,0.24026218,13023 -48181,CSc1ccccc1Sc1cc(C(=O)O)c2ccccc2n1,0,0.28098962,10585 -48189,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.5896959,1709 -48192,Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)o1,0,0.5050359,2957 -48211,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC,0,0.3150673,8843 -48234,COc1ccccc1/C=C/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.3487337,7321 -48242,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.4833788,3398 -48285,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1,0,0.49290985,3193 -48299,Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.5474059,2271 -48307,N#CC(Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1,0,0.37367195,6424 -48312,CC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1,0,0.22056136,14337 -48320,O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1,0,0.603162,1556 -48339,COc1ccc(N=C2C(=O)N3CCCc4cccc2c43)cc1,0,0.6841955,847 -48354,COC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1,0,0.53733456,2431 -48362,Cc1ccsc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.27505323,10881 -48369,Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1,0,0.69591606,775 -48373,Cc1ccccc1Nc1nc(=O)c2cc([N+](=O)[O-])ccc2s1,0,0.49111697,3232 -48379,COc1c(/C=N/NC(=O)c2ccccc2O)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.7192471,628 -48392,CC(/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S)=C\c1ccco1,0,0.5737324,1911 -48439,CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.31390896,8893 -48465,CC(/C=C1\SC(=S)N(NC(=O)c2ccccc2C)C1=O)=C\c1ccccc1,0,0.5786092,1867 -48475,CC(=NCCC(c1ccccc1)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.22814175,13812 -48495,CCN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,0,0.17520794,17565 -48497,Cc1cc(-c2ccccc2)n(-c2ccc(C(N)=O)cc2)n1,0,0.10733174,22015 -48505,Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1,0,0.29201427,9990 -48508,NNC(=O)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1,0,0.66854006,951 -48514,O=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1,1,0.78355277,322 -48543,COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1,0,0.438394,4430 -48549,COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC,0,0.46837294,3721 -48561,Cc1cccc(Nc2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])c1,0,0.50878185,2897 -48567,O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,0,0.3364827,7876 -48569,Cn1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21,0,0.5715753,1940 -48586,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.3751649,6361 -48594,COc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.4053576,5330 -48597,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,0,0.27776304,10753 -48610,CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1,0,0.34147966,7660 -48611,COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1,0,0.7184843,635 -48616,Oc1[nH]c2ccccc2c1N=NC(=S)NCC1CCCO1,0,0.36916107,6613 -48626,CN(C)c1ccc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)cc1,0,0.71194774,677 -48634,COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC,0,0.72998905,572 -48644,COc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1,0,0.65086436,1092 -48657,CC(=O)N1N=C(c2ccco2)CC1c1ccc(C)cc1,0,0.45736343,3950 -48665,Cc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1,0,0.647548,1110 -48675,CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C(=O)N=C2S1,0,0.40256888,5420 -48679,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1,0,0.5390081,2403 -48689,CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.5587787,2085 -48695,CCn1c(O)c(/C(C)=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.09926259,22383 -48707,C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1cccs1,0,0.1786586,17301 -48708,O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.5973983,1628 -48709,S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1,0,0.22712904,13872 -48721,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CSc1ccc(Cl)cc1,0,0.46678063,3758 -48738,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)c1,0,0.3707931,6539 -48762,O=C(CN1CCN(Cc2ccccc2)CC1)N=Nc1c(O)[nH]c2ccccc12,0,0.42309934,4841 -48776,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccc(F)c(F)c1,0,0.18424436,16926 -48782,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.27599058,10837 -48791,Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.22112352,14290 -48799,C/C(=N\OCC(=O)Nc1nc2ccccc2s1)c1ccccc1,0,0.5018242,3020 -48803,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)no1,0,0.6002635,1587 -48818,Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1,0,0.40747777,5276 -48837,Cc1cc(=O)oc2cc(OCCSc3nnc(-c4ccccc4)o3)ccc12,0,0.22688136,13894 -48839,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1,1,0.58692056,1742 -48845,O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(F)cc1,0,0.38009334,6193 -48846,CC(=O)C1C(c2ccc(F)cc2)C2C(C)=NN=C2CC1(C)O,0,0.30989215,9080 -48851,Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.14672174,19627 -48876,O=C1NC(=Nc2ccc(Cl)cc2)SC1Cc1cccc(Cl)c1Cl,0,0.61551714,1416 -48877,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccco1,0,0.13262776,20603 -48879,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCC(=O)O,0,0.29151946,10022 -48901,CCn1nc(C)c(/C=N/NC(=O)Cn2nccc2C)c1C,0,0.30234453,9445 -48908,N#CNC(=Nc1cccc(F)c1)SCc1ccccc1,0,0.38543445,5993 -48928,CN(C)C(=O)/C(C#N)=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1,0,0.61746144,1394 -48940,COc1cc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1OC,0,0.19158955,16374 -48949,Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1,0,0.63070345,1256 -48953,CC(/C=N/NC(=O)c1ccc2nc(C)[nH]c2c1)=C\c1ccccc1,0,0.8399622,171 -48960,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(Cl)cc1Cl,0,0.45151147,4080 -48967,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)o1,0,0.47151,3653 -48973,Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1,0,0.6555455,1054 -48990,NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.3481279,7343 -49014,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.47717476,3527 -49016,Cc1sc2ncnc(N/N=C/c3cccc(O)c3)c2c1C,0,0.8135323,231 -49031,CCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.43025678,4650 -49051,CC(=O)Nc1sc(N/N=C\c2cccc(Cl)c2)nc1-c1cccs1,0,0.6050226,1526 -49061,O=C(c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.3685131,6633 -49063,Cc1ccc(N2C(=O)C(NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.06354904,23482 -49082,CCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21,0,0.41022825,5201 -49114,CCN(NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1,0,0.22963342,13702 -49132,COc1ccc(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)cc1,0,0.34795183,7347 -49145,Cc1ccc(C(=O)N/N=C2/NC(=O)CC(C(=O)Nc3ccccc3)S2)cc1,0,0.24709758,12583 -49147,CCn1c(SCC(=O)N/N=C/C(C)=C\c2ccco2)nnc1-c1ccccc1,0,0.6296751,1264 -49148,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1,0,0.5787603,1866 -49150,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.26950595,11214 -49155,CCc1cc[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2ccc(Br)s2)cc1,0,0.7917474,292 -49156,COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1OC,1,0.71124196,683 -49162,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1,0,0.23586471,13297 -49172,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.5796927,1849 -49193,O=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1,0,0.39891982,5536 -49209,CC(C)c1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.43327314,4560 -49211,O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3c(c2)OCCO3)c1,0,0.6869046,829 -49250,COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1,0,0.6847604,841 -49252,CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1,0,0.8027644,260 -49260,COc1ccc(CC(=O)NNC(=O)c2cnccn2)cc1,0,0.2136529,14810 -49262,CCOC(=O)c1ccc(N2CN(C3CCCCC3)CNC2=S)cc1,0,0.1658795,18270 -49276,Cc1cc(O)ccc1N/C=C1\CCCC1=O,0,0.37241828,6475 -49287,CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21,0,0.8221734,206 -49296,O=C1NC(c2cccc(Br)c2)=N/C1=C\c1ccco1,0,0.7342812,546 -49325,O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1,0,0.13818562,20205 -49355,CCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1,0,0.37494564,6371 -49357,COC(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.38740653,5922 -49390,Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1,1,0.6000968,1590 -49408,Cc1ccc2cc(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.43186274,4606 -49413,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1,0,0.06775866,23392 -49437,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.2493734,12432 -49440,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1,0,0.24315731,12829 -49443,COc1ccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.16218595,18545 -49446,COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.28346312,10468 -49461,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)cc1,0,0.44659352,4220 -49482,CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)CC1c1ccco1,0,0.7109355,687 -49498,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1,0,0.27449846,10917 -49511,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.38979855,5833 -49518,COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1,0,0.40376434,5386 -49520,Cc1ccccc1OCc1nc2c3c(ncn2n1)-c1ccccc1CC31CCCC1,0,0.51450676,2780 -49522,Cc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.55181956,2181 -49523,COc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.5865012,1749 -49537,COc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O,0,0.15773156,18865 -49538,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1,0,0.21349874,14818 -49541,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2,0,0.25792402,11876 -49553,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1,0,0.31516317,8834 -49563,Cc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2-c2ccccc2)cc1,0,0.6024686,1568 -49578,COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)C)cc3s2)cc(OC)c1OC,0,0.641151,1160 -49588,COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl,0,0.18721823,16713 -49601,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.20737736,15247 -49605,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(F)c2)cc1,1,0.9322664,34 -49607,COCCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.14323086,19862 -49630,C=CCn1c(=NC(=O)c2ccco2)sc2cc(C(=O)OC)ccc21,0,0.32741386,8259 -49646,CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2)c1=O,0,0.291304,10034 -49661,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.37485564,6375 -49667,Cc1cc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2cc1C,0,0.4607302,3869 -49669,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1,1,0.6668404,959 -49683,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.44839808,4184 -49686,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.3824218,6108 -49699,Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1,0,0.3580999,6995 -49725,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1,0,0.081521645,23037 -49741,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CSC)o3)cc2)CC1,0,0.20021588,15772 -49743,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.3096179,9092 -49744,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22189707,14231 -49747,CCCCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.14279753,19890 -49785,CC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)cc1,0,0.4712313,3659 -49808,CCOc1ccc(NC(=O)c2csc3c2CCCC3)cc1,0,0.4234069,4828 -49827,CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1,0,0.2663871,11393 -49838,COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)cc1,0,0.18844618,16612 -49845,O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1)C(F)F,0,0.31163016,9003 -49862,NC(=S)N/N=C/C=C/c1ccccc1,0,0.70267564,730 -49864,O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F,0,0.4230747,4844 -49873,Cc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.5235733,2631 -49879,Cc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.19854835,15865 -49911,Fc1cccc(/C=N/Nc2ncnc3nc[nH]c23)c1,0,0.5356297,2455 -49919,Cc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1,0,0.26452908,11517 -49927,CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-],0,0.6308211,1255 -49936,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1,0,0.5482536,2257 -49937,CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1,0,0.6362917,1200 -49943,Cc1c(C(=O)C(=O)NCCC2=CCCCC2)c2ccccc2n1C,0,0.26759914,11320 -49976,N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2,0,0.28967607,10114 -49980,CCc1cccc(C)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.2871045,10252 -49992,C=CCNC(=S)NNC(=O)COc1ccc(Cl)cc1Cl,0,0.42467204,4796 -49995,COc1ccc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC,0,0.555741,2126 -50012,Cc1cccc(CC2SC(N3CCN(c4ccccc4)CC3)=NC2=O)c1,0,0.4227434,4858 -50014,COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1,0,0.7395589,513 -50016,Cc1ccc(N=C2NC(=O)S/C2=C\c2ccco2)cc1,0,0.75432634,451 -50024,CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(C(=O)OCC)c1C,0,0.059550248,23555 -50034,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.14282429,19888 -50046,Cc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.12684204,20951 -50047,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1Nc1ccccc1,0,0.5945937,1661 -50049,O=C1NC(=Nc2ccccc2)/C(=C/c2ccco2)S1,0,0.7039053,720 -50115,Cc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1,1,0.9250234,36 -50119,Cc1ccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc2c1C,0,0.7698741,388 -50140,CCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.15947437,18748 -50143,Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.43400627,4543 -50149,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1Nc1ccc(F)cc1,0,0.6581616,1029 -50158,Cc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.14909166,19476 -50167,COc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccccc3)n2)cc1,0,0.47990853,3459 -50193,CCS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)c3cc(C)ccc3n2)c1,0,0.6167138,1407 -50206,O=C(NCC1CCCO1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.12537326,21039 -50215,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2,0,0.3150831,8842 -50217,COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC,0,0.5577238,2098 -50221,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2,0,0.2485067,12494 -50231,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.1858653,16805 -50238,Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)n1,0,0.31688738,8755 -50239,COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1,0,0.23940958,13071 -50277,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccs1,0,0.4145549,5082 -50278,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCC1=CCCCC1,0,0.19424488,16165 -50291,CCN=C1S/C(=C\c2ccc(OCC)c(OC)c2)C(=O)N1CC,0,0.3534233,7144 -50297,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.37068212,6545 -50318,O=C(Cn1cc(SCc2ccccc2Cl)c2ccccc21)N1CCOCC1,0,0.17999135,17217 -50385,Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C,0,0.4122699,5147 -50392,Cc1ccc(NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.32391608,8416 -50401,CCCNC(=O)OCC12CC3CC(CC(C3)C1)C2,0,0.26084656,11701 -50407,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.25484702,12069 -50416,COc1ccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)c(OC)c1,0,0.4749049,3572 -50435,COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc(OC)c1,0,0.26907736,11237 -50456,CCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,0,0.120081976,21341 -50488,COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1,0,0.57492787,1903 -50491,CCCCC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2,0,0.37936684,6220 -50495,Cc1ccccc1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.15529154,19067 -50519,NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2,0,0.17656776,17466 -50532,COc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(OC)c1,0,0.72723126,588 -50535,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccc(F)cc1,0,0.09485157,22556 -50539,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.18060765,17163 -50543,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.20298535,15569 -50554,Cc1cccc(NC(=S)NCC(c2cccnc2)N(C)C)c1C,0,0.26651487,11385 -50565,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)OCC)s2)cc1,0,0.5063158,2941 -50577,COCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.09856988,22412 -50581,CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1,0,0.571554,1941 -50606,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCc2ccccc21,0,0.15611139,19001 -50611,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1,0,0.21430808,14759 -50613,N#Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,0,0.41535437,5065 -50628,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)CC1,0,0.119947486,21350 -50632,Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1C,0,0.4695599,3692 -50645,Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.18808238,16641 -50650,Cc1ccc(C(=O)NCCc2sc(C)nc2C)cc1,0,0.3269801,8289 -50654,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1,1,0.56926304,1969 -50662,Cc1nc(C)c(CCNC(=O)c2ccc(C(F)(F)F)cc2)s1,0,0.33524734,7936 -50666,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1,0,0.25486425,12067 -50675,CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCOCC1,0,0.1486112,19507 -50686,CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1,0,0.6049485,1527 -50691,Cc1ccc(CNC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.16108276,18639 -50709,COc1cc2c(cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1)oc1ccccc12,1,0.5032162,2988 -50722,CCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O,0,0.28403476,10437 -50770,COc1cc(NC(=O)CN2CCCCC2)c(C)cc1[N+](=O)[O-],0,0.17395826,17649 -50794,COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1,0,0.40099585,5465 -50800,Cc1ccc(OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])n1,0,0.2619547,11649 -50814,O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.38397774,6050 -50818,Cc1ccc(OCC(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])n1,0,0.20702797,15277 -50838,CC(NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.1354022,20408 -50846,COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.079003915,23120 -50847,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.15324375,19220 -50873,CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.45486814,3998 -50878,Cc1nn(-c2ccccc2)c(N)c1C(O)(C(F)(F)F)C(F)(F)F,0,0.3387662,7774 -50879,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1,0,0.26018456,11740 -50884,N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.08630349,22899 -50911,CC1CCC(NC(=O)c2ccc(S(C)(=O)=O)cc2)CC1,0,0.26176432,11656 -50917,CC(=O)c1ccc(OCCCC(=O)NC2CCCc3ccccc32)cc1,0,0.20336932,15532 -50937,CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C)cc1,0,0.17376955,17658 -50948,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1Cl,0,0.41245633,5140 -50961,CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.34301472,7585 -50965,Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C,0,0.26089308,11696 -50971,CC(C(=O)Nc1ccc(F)c(F)c1F)N(C)CC(=O)Nc1ccccc1Br,0,0.15881476,18794 -50975,CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12,0,0.25810972,11860 -50980,O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.17141369,17820 -51017,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.16842963,18073 -51042,COc1ccc(CCNC(=O)CC2SC(=NCCC(C)C)NC2=O)cc1OC,0,0.10813465,21990 -51048,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCO2,0,0.32584998,8333 -51050,CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1,0,0.10725934,22018 -51052,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.09783692,22443 -51083,CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC(F)F)c(OC)c2)c1C,0,0.66612804,963 -51088,CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1,0,0.3364996,7874 -51093,COc1ccc(N=C2SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1,0,0.29414564,9865 -51105,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc(OC(F)F)c1,0,0.5430226,2332 -51112,COc1ccc(CCNC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1OC,0,0.22128372,14279 -51114,CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SC(C)C(=O)NCCc1ccc(OC)cc1,0,0.511287,2845 -51119,CCC(CC)NC(=O)CON=C1c2ccccc2-c2ccccc21,0,0.44195056,4334 -51187,CCCN1C(=O)/C(=N\OCC(=O)NCC(F)(F)F)c2ccccc21,0,0.20250513,15610 -51215,CN(Cc1ccc(F)cc1)C(=O)COc1ccccc1-c1ccccc1,0,0.35941622,6958 -51236,CNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.5121856,2825 -51244,Nc1c(N(CCO)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21833427,14484 -51258,CCCOP(=O)(OCCC)C(NC(=O)C(C)(C)C)c1ccccc1,0,0.25503123,12054 -51298,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(C)CCCC(C)C,0,0.20208998,15640 -51300,COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1,0,0.3143258,8879 -51315,Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1,1,0.5415477,2362 -51337,O=C(OCC(=O)N1CCCc2ccccc21)c1cnc(Cl)c(Cl)c1,0,0.16988656,17953 -51359,CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)s1,1,0.2880088,10211 -51363,Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1C,0,0.47724056,3521 -51379,Cc1cc(C)c2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1,0,0.43910736,4407 -51389,O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.26828596,11279 -51402,COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1,0,0.42036352,4915 -51405,COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.48136753,3429 -51412,CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2,0,0.24685852,12592 -51445,O=C(OCC1CC(c2ccccc2Cl)=NO1)c1ccc(Br)cc1,0,0.2650917,11484 -51456,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(C)c1O,0,0.4245487,4800 -51461,Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c([N+](=O)[O-])n1,0,0.3952078,5651 -51467,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.140552,20036 -51471,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)ccc1Cl,0,0.08296764,22996 -51491,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1,0,0.4434685,4298 -51506,CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.38313037,6085 -51532,Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1,0,0.1689048,18027 -51567,COCC(C)NC(C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.37785622,6267 -51593,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2c1,0,0.23910214,13091 -51595,Cc1ccc(NC(=O)C(OC(=O)c2ccc(O)cc2)c2ccccc2)cc1Cl,0,0.40363333,5391 -51602,CC(OC(=O)c1cccnc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.08404656,22965 -51603,CCNC(=S)N/N=C/c1cc(C)ccc1C,0,0.43519583,4509 -51623,CNC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.5315012,2509 -51649,C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21,0,0.4604558,3876 -51659,O=C(CO/N=C/c1ccccc1OC(F)F)NC1CCCCC1,0,0.27712435,10780 -51667,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1C,0,0.2845368,10406 -51675,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.17635715,17479 -51695,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c3ccccc3n2)cc1,0,0.43621227,4484 -51700,C/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1,0,0.57014054,1957 -51702,O=C(COC(=O)c1cccs1)NCCC1=CCCCC1,0,0.081816755,23029 -51724,O=C(Nc1ccc(C(F)(F)F)cc1-c1ccccc1)c1ccccc1,0,0.5090544,2888 -51730,CCOC(=O)N1CCC(=NNC(=O)COc2ccc(C#N)cc2)CC1,0,0.18757154,16685 -51740,CC1CCCCN1C(=S)NCc1ccccc1,0,0.26570976,11441 -51744,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.34454665,7504 -51761,O=c1c2ccccc2nnn1CSc1nc2ccccc2[nH]1,0,0.21427134,14760 -51768,COc1ccc(C(C)(C)C)cc1NC(=S)NCCN1CCOCC1,0,0.21676286,14590 -51773,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnccn2)c1,0,0.32014593,8584 -51778,O=C(CN1CCN(c2ccc(O)cc2)CC1)NC(=O)NCc1ccco1,0,0.28030628,10624 -51785,CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=O,0,0.14030732,20058 -51803,CCCC(C)NC(C)C(=O)NC1CCCC1,0,0.137999,20223 -51808,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.16815434,18096 -51863,O=C(COc1ccccc1F)N/N=C1\CCCc2ccccc21,0,0.30088446,9518 -51873,Cc1ccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)o1,1,0.91346794,45 -51885,Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl,0,0.42717838,4738 -51888,Cc1ccc(CN2CC(C(=O)Nc3nnc(SCc4c(Cl)cccc4Cl)s3)CC2=O)cc1,0,0.3294701,8174 -51895,COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,0,0.3659046,6731 -51907,Cc1cccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1,1,0.8613055,107 -51926,COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccccc1Cl,0,0.6245274,1313 -51932,CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2,0,0.3401701,7708 -51962,Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1,0,0.41971606,4940 -51974,CC(C)n1c(=O)c(C=Nc2cccc([N+](=O)[O-])c2)c(O)n(CCc2ccccc2)c1=O,0,0.4949838,3160 -51985,Cc1ccc(N=C(NO)c2nonc2N)c(C)c1,0,0.28100058,10583 -51991,CCn1cc(/C=C2/SC(=S)NC2=O)c(C)n1,0,0.44805214,4191 -52009,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)C1,0,0.2952479,9812 -52024,Cc1c(Cl)ccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12,0,0.32613307,8321 -52048,CCn1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.47592956,3552 -52065,NNC(=O)c1ccc(O)cc1O,0,0.50390184,2974 -52068,COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O,0,0.5764981,1885 -52077,CCCCCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.14153548,19965 -52080,CNC(=O)Oc1cccc(-c2cn3cc(OC(=O)NC)ccc3n2)c1,0,0.44617596,4228 -52082,CC(O)C(=O)N/N=C/c1cccc2ccccc12,0,0.55005854,2219 -52083,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccc(OC)c(OC)c1,0,0.22620615,13941 -52103,Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1,0,0.6068595,1507 -52121,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.57021385,1955 -52139,CN(Cc1ccccc1)c1ccc2nnc(-c3ccccc3)n2n1,0,0.5514921,2185 -52148,O=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O,0,0.55896056,2082 -52153,CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1,0,0.054805685,23613 -52168,O=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2,0,0.75944847,423 -52184,CCN(CC)c1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.4311668,4627 -52210,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1,0,0.1883687,16617 -52215,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccc2)cc1,0,0.25341475,12169 -52230,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.18364255,16969 -52249,COc1cc(C2(O)CCCCC2C)cc(OC)c1OC,0,0.2658652,11433 -52251,CCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.3243774,8397 -52264,Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c([N+](=O)[O-])c1,0,0.12807229,20882 -52271,CCOC(=O)NC(=O)/C(C=Nc1ccc(Cl)c(Cl)c1Cl)=C(\C)O,0,0.5110158,2852 -52278,Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)c1,0,0.14436947,19780 -52281,Cn1cc(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)n1,0,0.2806109,10610 -52283,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1Br,0,0.44010863,4383 -52305,CCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccccc1,0,0.4571443,3954 -52314,CCOC(=O)Cn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.14493272,19740 -52328,CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(NC(C)=O)ccc3n2C)cc1,1,0.27228206,11070 -52355,CC(=O)Nc1cc(ON=C(C)C)cc([N+](=O)[O-])c1,0,0.37407893,6409 -52366,COc1cccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c1,0,0.40934744,5226 -52375,C/C(=N/NC(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1,0,0.20734422,15251 -52377,Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1C,0,0.09551,22531 -52383,c1cncc(-c2ccnc3ncnn23)c1,0,0.19559735,16062 -52384,CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)O,0,0.605051,1525 -52394,COC(=O)c1sc(C(=O)OC)c(C(=O)OC)c1C(=O)OC,0,0.23191375,13538 -52396,C/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C,0,0.33633205,7885 -52405,O=C(O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)cc1,0,0.06180015,23519 -52431,CC(C)N(C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C,0,0.1288343,20828 -52432,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)c2c1,0,0.20468786,15460 -52452,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1,0,0.567644,1986 -52455,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.5509396,2200 -52461,CCCCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.1754718,17547 -52463,CN(C)S(=O)(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,0,0.40036216,5489 -52468,N#Cc1cc(C(=O)c2ccccc2O)cn(-c2nccs2)c1=O,0,0.63798165,1190 -52474,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2sc3c(c12)CCCC3,0,0.17746972,17398 -52496,O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(Cl)cc1,0,0.3158242,8793 -52504,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cccs1,0,0.19279091,16282 -52549,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.1567426,18938 -52550,CNC(=O)COC(=O)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C,0,0.13137975,20679 -52569,CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.20850997,15174 -52572,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)c1,0,0.14866203,19502 -52575,CSc1nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1,0,0.506435,2937 -52591,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.2870025,10258 -52630,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.28774384,10224 -52638,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)c1C,0,0.38709447,5930 -52643,Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c([N+](=O)[O-])n1,0,0.24165662,12931 -52665,Cc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)o1,0,0.39204666,5749 -52684,O=[N+]([O-])c1cccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1,0,0.43972504,4396 -52706,CCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O,1,0.900356,63 -52718,COc1cc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1O,0,0.79535306,280 -52726,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1Cl,0,0.47915474,3483 -52742,CCOC(=O)Cc1csc(SCC(=O)NC2CCCCC2)n1,0,0.084011294,22968 -52758,COc1cc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC,0,0.523707,2625 -52769,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1,0,0.7871017,309 -52813,O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.33422476,7981 -52885,N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N,0,0.7580103,434 -52888,Cc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.124101,21113 -52891,NNc1nc2ccc(F)cc2s1,0,0.34584302,7440 -52893,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.061495636,23527 -52925,Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1,0,0.7800836,347 -52931,CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.4216858,4887 -52940,COc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1,0,0.3668906,6692 -52956,CN(C(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1,0,0.5521472,2175 -52959,Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)no1,0,0.15303288,19234 -52960,COc1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1,1,0.6993466,751 -52961,CCCCOC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.16195613,18556 -52962,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1,0,0.1306251,20729 -52975,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC,0,0.5705822,1952 -52986,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2OC)c1,0,0.2014884,15684 -53013,Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1,0,0.22794577,13821 -53025,CCOc1ccc(NC(=S)N/N=C(\C)Cc2ccc(OC)cc2)cc1,0,0.44374326,4289 -53034,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1cccc(Cl)c1,0,0.31813574,8687 -53036,Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1,0,0.14750437,19573 -53044,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1Cl,0,0.19331259,16234 -53054,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.5269723,2575 -53063,COc1ccc(N=C2C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1,1,0.85973305,116 -53071,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@@H]2C1=O,0,0.38379383,6056 -53072,O=C(CSCc1ccc(Cl)cc1Cl)Nc1c[nH]c(=O)[nH]c1=O,0,0.100644946,22313 -53094,O=C1/C(=C/c2ccc(C(=O)O)cc2)CCC/C1=C\c1ccc(C(=O)O)cc1,0,0.7196772,626 -53127,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1,1,0.43031722,4644 -53139,Cc1cc(N(C)C)ccc1[N+](=O)[O-],0,0.3732935,6438 -53150,N=C1/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0,0.6555664,1053 -53193,COCCCNC(=O)CCSc1ccc(C)cc1,0,0.12845552,20853 -53196,CCn1cc(/C=N\NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1,0,0.7425203,497 -53201,Cc1cc([N+](=O)[O-])ccc1N(C)C,0,0.33789402,7817 -53203,Cc1ccc(/C=N\NC(=O)c2cncc(Br)c2)o1,0,0.6772571,888 -53250,CSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.36213276,6870 -53252,COc1ccc(CC(=O)NNC(=O)COc2ccc(Br)cc2C)cc1OC,0,0.42746097,4727 -53261,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1,0,0.4602309,3880 -53274,NC(=S)N/N=C/c1coc2ccccc2c1=O,0,0.528941,2552 -53285,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)CCC2,0,0.21861301,14463 -53298,CCN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,1,0.34854266,7329 -53303,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccccc2Cl)ccc1C,0,0.26609012,11416 -53307,CCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.16616668,18244 -53311,COc1ccc(N2C(=S)N=C(Nc3cccc(C)c3)C23CCCCC3)cc1,0,0.47895563,3489 -53318,OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12,1,0.5414331,2364 -53327,COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c2ccccc2)cc1,0,0.17622721,17488 -53372,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1,0,0.3015343,9480 -53385,COc1cc(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O,0,0.6691603,946 -53401,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21,0,0.39025486,5811 -53437,CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C,0,0.30624905,9247 -53467,O=C1/C(=C/c2ccc(O)cc2)CCc2ccc([N+](=O)[O-])cc21,0,0.7919383,290 -53486,O=C(O)CCC(=O)NNc1ccccc1[N+](=O)[O-],0,0.1373543,20276 -53505,COc1cccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)c1,0,0.17205639,17769 -53518,O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.6979219,763 -53542,O=C(NNc1nc2ccccc2s1)Nc1ccccc1,0,0.4023764,5431 -53570,NC(=O)N/N=C\c1cc(Br)ccc1O,0,0.78291625,329 -53591,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,0,0.45261252,4044 -53629,CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S,0,0.23912622,13089 -53631,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1,0,0.43481863,4524 -53640,CC1CCCN(C(=S)SCC(=O)O)C1,0,0.08697662,22878 -53649,CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1,0,0.06973124,23342 -53650,CC1CCc2sc(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2C1,0,0.6573461,1041 -53655,COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC,0,0.34439993,7516 -53663,COc1ccc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.27761054,10758 -53676,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccs1,0,0.5178547,2724 -53690,COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1,0,0.24451405,12745 -53699,COC(=O)c1[nH]c2ccccc2c1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.67916036,877 -53705,O=C(CC1SC(=O)N(Cc2ccc(Cl)cc2)C1=O)Nc1nccs1,0,0.2556916,12009 -53733,CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1,0,0.37258428,6467 -53740,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O,0,0.18469653,16893 -53747,CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17886388,17287 -53751,O=C1COc2ccc(C(=O)c3ccccc3C(=O)O)cc2N1,0,0.115986355,21573 -53765,CC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1,1,0.23090696,13611 -53778,CC(C)n1c(=O)c(C=Nc2ccc(Cl)cc2)c(O)n(Cc2ccco2)c1=O,0,0.5400238,2389 -53791,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.108923316,21946 -53799,COCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O,0,0.16705632,18176 -53816,O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl,0,0.28903145,10153 -53819,CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1,0,0.17302427,17702 -53821,CCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.3041861,9353 -53826,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.64428586,1128 -53830,CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.21478187,14731 -53837,COc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])coc2c1,0,0.19793193,15902 -53841,CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.26157555,11664 -53846,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C,0,0.3395646,7738 -53914,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.33463442,7965 -53928,CC(C)NC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.7048929,714 -53930,COc1n[nH]c(C(=O)Nc2cc(F)ccc2C)c1[N+](=O)[O-],0,0.49801084,3104 -53943,Cn1cccc1CC(=O)NNC(=S)Nc1ccccc1Cl,0,0.5090636,2887 -53945,CCc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.2029613,15574 -53969,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl,0,0.20198838,15651 -53970,Cc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c([N+](=O)[O-])c1,0,0.07782818,23157 -53982,Cc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1Br,0,0.5606916,2065 -53989,OC(COC(c1ccccc1)c1ccccc1)CN1CCc2ccccc2C1,0,0.32677376,8300 -53992,COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.91061956,48 -54048,COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2Cl)cc1OC,0,0.1950344,16104 -54050,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nnc2n1,0,0.15176499,19312 -54092,CC(NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1,0,0.32101086,8547 -54111,COc1ccc(NC(=O)c2cc(-c3ccccc3)oc2C)cc1,0,0.41491646,5075 -54132,COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1,0,0.18789802,16657 -54140,O=C(NCCSCc1ccccc1)c1ccccc1,0,0.25971407,11768 -54147,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1,0,0.43220785,4588 -54159,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1cccc(OC)c1OC,0,0.2707443,11156 -54175,Cc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.06350855,23484 -54180,O=C(/C=C/c1ccco1)N1CCN(c2ccccc2)CC1,0,0.31555513,8811 -54185,COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1,0,0.31524003,8827 -54186,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,0,0.40261942,5418 -54197,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,0,0.21409494,14773 -54207,COc1ccccc1OCC(=O)NCCSCc1ccccc1Cl,0,0.13919133,20135 -54210,O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl,0,0.24981736,12402 -54234,CCC(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1,0,0.15011822,19416 -54238,Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.19288395,16276 -54243,COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1,0,0.25523636,12041 -54247,O=C(Cc1ccc(Cl)cc1)NN1C(=O)c2ccccc2C1=O,0,0.21858214,14467 -54263,O=C(COc1ccc(Br)cc1Cl)NC1CCCCC1,0,0.20901233,15145 -54270,COCCNC(=O)/C(C#N)=C/C(C)=C/c1ccccc1,0,0.6295983,1266 -54285,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F,0,0.39696872,5599 -54286,Cc1ccsc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.4024675,5429 -54287,Cc1cccc(OCCC(=O)NCC(=O)Nc2cccc(C)c2C)c1,0,0.16793738,18112 -54307,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.08158021,23035 -54315,CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1,0,0.4766188,3541 -54332,Cc1ccn2cc(-c3cccc(NC(=O)c4ccccc4)c3)nc2c1,0,0.57790875,1874 -54334,CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)cc1C,0,0.4583416,3926 -54354,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccccc1Br,0,0.19180693,16359 -54360,O=C(COc1cccc(Br)c1)NN=C1c2ccccc2-c2ccccc21,0,0.61593705,1412 -54369,CCc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)s1,0,0.45520866,3991 -54385,COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc3ccccc32)cc1,0,0.36440185,6783 -54388,NS(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.14142454,19976 -54432,CN1CCN(/N=C/c2nc(-c3ccccc3)n3ccccc23)CC1,0,0.47572848,3559 -54440,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.17302534,17701 -54459,O=C(NNC(=O)C1CCCO1)c1ccc(Br)cc1,0,0.2452511,12696 -54462,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cccc1[N+](=O)[O-],0,0.2959061,9771 -54489,CSc1nccc(Oc2cccc(C#N)c2)n1,0,0.19787364,15909 -54490,Cc1cccc(C)c1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1,0,0.21892516,14437 -54510,Cc1cccc(C(=O)N/N=C/c2ccccn2)c1,0,0.67985076,872 -54512,CC(NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.15591407,19013 -54516,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(Br)cc1)N(C)C,0,0.32251766,8481 -54517,CCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)C1CCS(=O)(=O)C1,0,0.19379805,16198 -54538,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCc2ccccc21,0,0.17276286,17720 -54549,CCc1ccc(/C=C(\Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1,0,0.65278894,1078 -54560,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)cc1OC,0,0.22476994,14047 -54579,Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccnc2)C1=O,0,0.28040946,10620 -54615,O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1,0,0.4866104,3328 -54619,C#CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.47491792,3571 -54633,Cc1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1,0,0.44818783,4188 -54651,Cc1c(C=O)c2ccccc2n1Cc1cccc(F)c1,0,0.4345697,4533 -54662,Cc1ccc(SCC(=O)NCCSCc2ccccc2)cc1,0,0.1340347,20503 -54702,O=C(Nc1ccc(Nc2ccccc2)cc1)C(Cl)(Cl)Cl,0,0.39491495,5661 -54703,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Cl,0,0.36185506,6880 -54722,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(F)cc1F,0,0.14268169,19894 -54735,COc1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.51232415,2821 -54743,COc1ccc(CCNC(=O)CCCOc2ccc(C)cc2)cc1OC,0,0.19296764,16266 -54748,CC(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1,0,0.55714905,2104 -54759,CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.46493116,3794 -54762,O=C(Nc1ccccc1Br)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.14006071,20066 -54764,COc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(OC)c1,0,0.1565284,18962 -54797,COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.55310124,2160 -54802,CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C,0,0.28517726,10370 -54829,CC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.42853653,4697 -54845,COc1ccc(N2CCN(C(=O)c3ccc(CSc4ccccc4)cc3)CC2)cc1,0,0.33542293,7927 -54859,Cc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O,0,0.42949986,4672 -54863,Cc1ccc(/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.2882587,10197 -54887,COc1ccccc1OCC(=O)NCCSCc1ccc(Cl)cc1,0,0.15404455,19161 -54895,Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1,0,0.34442982,7514 -54924,COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)cc1,0,0.48592928,3347 -54939,CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,0,0.6052195,1523 -54941,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.47402853,3588 -54959,CCN=C1SC(C(=O)Nc2cccc(Br)c2)CC(=O)N1CC,0,0.06993953,23338 -54962,CCN1C(=O)/C(=C\c2ccncc2)SC1=Nc1ccc(C)c(C)c1,0,0.5685704,1975 -55018,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.12270796,21196 -55046,CCc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.6596809,1023 -55049,CCOC(=O)C(=O)Nc1cccc(C(=O)OCC)c1,0,0.14563908,19694 -55051,CCOC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.15859959,18807 -55059,CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3[N+](=O)[O-])coc2c1,0,0.4509343,4098 -55063,Cc1ccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.17553295,17540 -55064,COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OC(F)F,0,0.1800426,17213 -55069,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC,0,0.11217351,21790 -55076,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,0,0.17541927,17549 -55082,CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1,0,0.20148386,15686 -55086,Cc1cccc(NC(=O)COc2ccc(/C=N\n3cnnc3)cc2)c1,0,0.25096157,12329 -55132,COCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.12679818,20957 -55135,COc1ccccc1NC(NC(=O)c1ccccn1)C(Cl)(Cl)Cl,0,0.38373268,6059 -55174,COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.7190437,630 -55196,Cc1cc(Nc2cccc(Cl)c2)nc(N2CCOCC2)n1,0,0.48441485,3378 -55209,CCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1,0,0.20824558,15191 -55223,Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.24292207,12844 -55233,CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1,0,0.23917668,13085 -55238,CC(C)Oc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-],0,0.7118465,678 -55239,CCC(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.13087948,20714 -55251,CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1,0,0.22607669,13953 -55260,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)s1,0,0.41714177,5012 -55261,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1,0,0.29565802,9788 -55276,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1,0,0.42834732,4705 -55278,NC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1,0,0.58336836,1790 -55309,CCOc1cc(Cl)c(NC(C)=O)cc1OCC,0,0.33768862,7827 -55330,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(C)c1C(C)=O,0,0.32073233,8562 -55345,COc1ccc(NC(=S)Nc2ccccc2)cn1,0,0.3590496,6966 -55386,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.37822247,6254 -55396,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.30848664,9147 -55403,CC(=NC(C)C)C1=C(O)C(C)OC1=O,0,0.2678488,11306 -55471,COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2,0,0.14501618,19735 -55481,CCCCOc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.43746105,4453 -55505,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])n1,0,0.13675185,20333 -55517,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)cc3)ccc2Cl)cc1,1,0.52529806,2598 -55523,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2c(=O)cnc3ccccc32)c1,0,0.11527049,21612 -55540,CN(C)C(=O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.26059172,11715 -55563,COC(=O)C(C)(C)ONC(=O)Nc1ccc(Br)cc1,0,0.21897084,14435 -55590,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OCC)c1,0,0.2877188,10225 -55610,CCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C,0,0.2391377,13088 -55616,Cc1cccc2c(CC(=O)Nc3ccccc3)noc12,0,0.24722566,12571 -55617,Cc1cccc(NC(=O)Cc2noc3ccccc23)c1C,0,0.3317086,8088 -55619,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.114092894,21682 -55637,CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1,0,0.4494101,4145 -55645,CC(C)CNC(=O)c1ccc(Cl)c(N)c1,0,0.2916043,10017 -55651,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1Cl,0,0.18809314,16639 -55665,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.35555488,7075 -55709,CC/C(=N/Nc1cccc(Cl)c1)c1cnnc(SC)n1,0,0.23785318,13164 -55732,O=C(N/N=C/c1ccc[nH]1)c1cccc(Br)c1,0,0.54151857,2363 -55735,CCN1/C(=C2/SC(=S)N(C)C2=O)C=Cc2cc(C)ccc21,0,0.35334027,7150 -55756,O=C(N/N=C1/CCSC1)c1cccc([N+](=O)[O-])c1,0,0.2855703,10341 -55771,CCCC(=O)Nc1nnc(CCOC)s1,0,0.28085086,10593 -55849,CCn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.27157277,11104 -55861,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.45614535,3976 -55895,Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1cccs1,0,0.10501489,22140 -55901,CCOC(=O)C(C)/C(C)=N/NC(N)=S,0,0.5118436,2832 -55922,CCOCC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.13847038,20185 -55935,COc1ccc(-c2nc(O)c3cnccn23)cc1,0,0.6026058,1566 -55936,Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1,0,0.5398593,2391 -55956,Cc1c(C(=O)NC(C)C)c(-c2ccccc2)nn1-c1ccccc1,0,0.4618837,3848 -55966,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccccc2Cl)C1,0,0.39056545,5802 -56003,CC12CCC(C(N)=O)(C1Br)C2(C)C,0,0.23550329,13315 -56007,O=C(NCc1ccccc1)C1CCC1,0,0.1945665,16138 -56016,Cc1ccc(C=Nc2ccccc2C#N)s1,0,0.68005776,870 -56019,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCO1,0,0.31465903,8860 -56020,Cc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.58854216,1725 -56025,CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.18971285,16522 -56026,CC(=O)OC[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3,0,0.19934006,15824 -56036,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,0,0.81615156,224 -56039,C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O,0,0.56785643,1985 -56090,Cc1ccccc1NC(=O)Cc1nc(CCl)cs1,0,0.58238184,1807 -56112,O=C(Nc1ccc2cn[nH]c2c1)c1ccccc1F,0,0.39624295,5621 -56125,COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC,0,0.5164261,2750 -56126,CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,1,0.88900656,75 -56127,CCN(C(=O)COc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.23450962,13371 -56128,CCC(C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.24575111,12665 -56130,Cc1ccccc1Nc1nnc(SCC2CCCCO2)s1,0,0.21637267,14616 -56136,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1,0,0.4151478,5070 -56149,Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1,0,0.32522556,8358 -56168,CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C(C)=O)c1C,0,0.2347309,13358 -56190,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NCCc1ccc(Cl)cc1,0,0.16277711,18494 -56197,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1,0,0.73079276,564 -56203,Cc1cccc(NCCC#N)c1,0,0.29168436,10007 -56213,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCCCc1ccccc1,0,0.113248155,21727 -56219,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C(C)=O)c1C,0,0.2859828,10315 -56266,Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.21224478,14903 -56284,Cc1cc(NC(=O)c2ccc(C)s2)n(-c2nc3ccccc3[nH]2)n1,0,0.7488224,473 -56286,COCCNC(=S)N/N=C(\C)c1ccccc1OC,0,0.40588644,5316 -56319,C/C(=N\NC(=O)c1ccccc1)c1nc2ccccc2n1C,1,0.6486276,1106 -56321,O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.47941944,3474 -56349,O=C(Oc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.29140836,10030 -56356,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.35522252,7088 -56357,COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1,0,0.29175815,10003 -56361,Cc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1,0,0.5600657,2075 -56383,Cc1c(C2=CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1C,0,0.5306857,2524 -56400,O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.31254256,8952 -56401,COC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1,0,0.38987926,5828 -56409,O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1,0,0.9325664,33 -56420,Cc1cccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1C,0,0.53117776,2515 -56434,CC(C)c1ccccc1NC(=O)CCc1nc2ccccc2s1,0,0.3706431,6546 -56450,Cc1cc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1,0,0.12814869,20878 -56468,CCOc1ccc(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.47921988,3480 -56490,CNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl,0,0.71636117,651 -56506,Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1,0,0.54862946,2245 -56515,Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1,0,0.6825918,858 -56532,C=CCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21,0,0.4473469,4203 -56539,C=CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1,0,0.41624302,5037 -56541,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.11575572,21580 -56559,Cc1cc(C)cc(OCC(=O)OCC(=O)NCc2cccs2)c1,0,0.21554562,14681 -56568,CN(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.10907697,21931 -56588,Cc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.45582312,3983 -56594,CCOc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.3890869,5866 -56595,CCc1cc2c(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)ncnc2s1,0,0.66122776,1006 -56596,N#Cc1c(-c2ccccc2F)cc(C2CC2)nc1SCC(=O)c1cccs1,1,0.64043635,1169 -56598,CCn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.235032,13348 -56613,CCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1,0,0.24900182,12458 -56626,O=C(Nc1nc2ccc(F)cc2s1)C1=NN(c2ccccc2)C(=O)CC1,0,0.32499906,8363 -56627,CCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1,0,0.38579354,5973 -56639,COc1ccccc1CNC(=O)c1ccc(OC(F)F)c(OC)c1,0,0.2187811,14447 -56655,N#C/C(=C\c1ccc(F)c(F)c1)C(=O)NC1CCCCC1,0,0.2949174,9827 -56659,Cc1c(Cl)cccc1NC(=O)COC(=O)CCc1nc2ccccc2n1-c1ccccc1,0,0.32013467,8586 -56679,O=C(CC1SC(=Nc2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1,0,0.34716222,7377 -56682,CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccccc1,0,0.31975088,8603 -56704,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.3664112,6709 -56706,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc2ccccc2oc1=O,0,0.39945242,5513 -56716,COC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc2c1CCCCC2,0,0.27292967,11037 -56724,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cccc([N+](=O)[O-])c1,0,0.46834102,3722 -56743,COc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1,0,0.34836212,7337 -56747,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.31842592,8667 -56763,C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2,0,0.84264886,167 -56769,Cc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.4005908,5479 -56790,COc1ccc(/C(=C/c2ccc(OC(F)F)c(OC)c2)C(=O)O)cc1OC,0,0.6099618,1469 -56821,Cc1nc2cc(C(=O)OCC(=O)Nc3cccc(Cl)c3)ccc2n1-c1ccccc1,0,0.30707708,9216 -56828,CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1,0,0.3642585,6788 -56839,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.14564747,19693 -56843,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.31530422,8823 -56856,CCC(CC)NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.13099697,20704 -56862,CN(C)P(=O)(CCl)Nc1ccccc1,0,0.675047,906 -56863,Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1,0,0.32501996,8362 -56889,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccccc1,0,0.3243797,8396 -56896,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1,0,0.74166805,501 -56900,CC1(C)C2CC=C(/C=N/NC(=O)c3ccccc3Br)C1C2,0,0.51398486,2788 -56914,CSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1,0,0.6399828,1173 -56921,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1,0,0.26751783,11327 -56926,COc1cccc(Nc2n[nH]c(=S)s2)c1,0,0.32785508,8245 -57033,Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,0,0.24759021,12540 -57079,O=C(CCc1nc2ccccc2s1)Nc1ccccc1,0,0.31940332,8623 -57088,C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1,0,0.28309363,10483 -57095,CCC(C)(C)C1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2C1,0,0.26001737,11743 -57105,Cc1cc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc12,0,0.20657745,15313 -57118,Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccccc1F,0,0.21143518,14970 -57119,Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.55799496,2095 -57128,O=C(NCc1ccccc1Cl)c1cccc(C(F)(F)F)c1,0,0.22044033,14347 -57130,Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1,0,0.45343274,4022 -57134,CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1,0,0.27252033,11051 -57135,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1,0,0.3678341,6656 -57148,Cc1csc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.11057311,21864 -57164,CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,0,0.54895496,2237 -57193,COc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.16758732,18137 -57199,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)Nc1ccc(F)cc1,0,0.17205642,17768 -57213,C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C,0,0.11091074,21850 -57223,Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)CNc1ccccc1F,0,0.6950952,779 -57231,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.4798318,3463 -57266,Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2,0,0.36448914,6779 -57297,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.18689255,16741 -57311,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.35011587,7279 -57315,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccc(Cl)cc1Cl)c1cccc(F)c1,0,0.36059114,6923 -57327,C/C(=N\NC(=O)c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1,0,0.55532396,2132 -57334,CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC,0,0.5147494,2773 -57338,N#CCc1nn(-c2ccc(Cl)cc2)c(N)c1C#N,0,0.4182676,4983 -57353,CNC(=O)NC(=O)C(C)OC(=O)c1cc2c(s1)CCCCC2,0,0.1557385,19023 -57355,O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.24038309,13014 -57372,O=C(/C=C/c1cccc(Br)c1)NCC1CCCCC1,0,0.22319646,14150 -57425,O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1[N+](=O)[O-],0,0.6838301,849 -57429,CSCC[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1,0,0.5355815,2457 -57441,CCOc1ccc(CN(C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1,0,0.40950283,5220 -57472,Cc1cccc(N2C(=O)/C(=C\c3ccc(OC(F)F)cc3)c3ccccc3C2=O)c1,0,0.66974574,938 -57474,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(Cl)cc1Cl,0,0.46768555,3741 -57514,Cc1ccc2nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)[nH]c2c1,0,0.20722707,15259 -57529,CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(C)=O)c1C,0,0.26585814,11434 -57543,COc1ccc(C)cc1NC(=O)c1cc2c(s1)CCC2,0,0.55886865,2083 -57544,Cc1cc(C)c(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)c(C)c1,0,0.6993403,752 -57571,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,0,0.18486688,16882 -57581,CCNc1ccc(C(=O)OCC(=O)NCc2ccc(C)cc2)cc1[N+](=O)[O-],0,0.27805233,10735 -57603,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1F,0,0.26926357,11229 -57613,COc1cc(CC(=O)NNC(=O)c2cc(C)oc2C)cc(OC)c1OC,0,0.45949104,3900 -57657,CCOc1ccccc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1,0,0.36283007,6837 -57681,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1,0,0.77189624,380 -57685,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1F,0,0.29077265,10057 -57696,CCC(C)NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.27704632,10785 -57698,N#Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.040453635,23723 -57703,Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccc(Cl)cc1,0,0.67366797,916 -57715,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1,0,0.26521945,11474 -57744,COc1cc(CC(=O)Nc2ccc3c(c2)CCC3)cc(OC)c1OC,0,0.5781707,1871 -57752,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccc(F)cc1,0,0.16556934,18286 -57764,CSCc1ccc(C(=O)NCc2ccc(C)cc2)cc1,0,0.2808043,10597 -57781,Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)NC1CCCc2ccccc21,0,0.54188424,2351 -57789,Cc1ccc(CNC(=O)COc2ccccc2-c2ccccc2)cc1,0,0.483683,3395 -57814,CCC(C(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccccc1,0,0.27615815,10829 -57819,O=C(Nc1ccccc1OC(F)F)C1CCCN1C(=O)c1cccs1,0,0.14728963,19586 -57832,O=C(NC1=NCCS1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.52849543,2558 -57843,Cc1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1,0,0.5365491,2446 -57857,O=C(COC(=O)c1ccccc1Cl)NC(=O)NCc1ccccc1,0,0.21989977,14375 -57865,COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.67675036,890 -57880,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)s1,0,0.13650577,20346 -57901,Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1F,0,0.386541,5947 -57906,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.14365205,19831 -57966,Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cccc1[N+](=O)[O-],0,0.60017955,1588 -57982,COC(=O)c1ccc(CSc2nnc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1,0,0.22206922,14224 -57984,O=C(Nc1ccccc1F)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.5547049,2140 -57993,O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl,1,0.9098599,51 -58005,CCCCNc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1CC,0,0.30931604,9102 -58011,CCNC(=O)COC(=O)c1csc2c1CCCC2,0,0.1590141,18780 -58042,CC(C)(C)Cc1cc(N)on1,0,0.2360223,13283 -58044,CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.0675334,23398 -58046,CC(C)NC(=S)Nc1ccc2cn[nH]c2c1,0,0.28388867,10446 -58087,O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1OC(F)F,0,0.32892495,8198 -58108,COC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1,0,0.22715439,13871 -58123,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1,0,0.43197495,4598 -58172,O=C(COC(=O)c1cc(Br)ccc1Cl)NC(=O)NCc1ccccc1,0,0.24077109,12993 -58180,COc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.22590064,13968 -58190,Cc1cccc(C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.21940461,14407 -58201,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(OC)ccc2OC)c1,0,0.1483799,19520 -58210,COc1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1,0,0.34189793,7640 -58227,Clc1ccc(-c2csc(=Nc3cccnc3)n2CCCn2ccnc2)cc1Cl,0,0.4161081,5043 -58236,CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,0,0.6286983,1274 -58238,C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1,0,0.5064823,2936 -58240,CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.0792607,23108 -58265,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.18717276,16718 -58277,O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccccc1,0,0.43031523,4645 -58311,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1,0,0.3345755,7966 -58316,CN(C)c1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1,0,0.5190754,2707 -58321,Cc1ccc(NC(=O)C(NCC2CCCO2)c2ccccc2)cc1,0,0.21696652,14577 -58351,CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC(=O)NC(C)(C)C,0,0.20075053,15740 -58354,CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C,0,0.3191655,8630 -58368,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(Cl)cc1,0,0.24637921,12617 -58369,Cc1nc2ccc(Cl)cc2c(-c2ccccc2F)c1CC(=O)O,0,0.61666167,1408 -58380,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.17780174,17379 -58389,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(C)C)cc3)ccc12,0,0.20615661,15338 -58397,COc1ccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl,0,0.6031831,1555 -58402,Cc1ccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])n1,0,0.4675806,3742 -58430,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)no1,0,0.14063708,20031 -58431,CC(C)CN(C(=O)CN1CCN(c2ccc(F)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1520396,19297 -58432,CCOc1ccccc1Nc1nnc(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)s1,0,0.6052,1524 -58442,COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1OC,0,0.26594856,11425 -58475,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCO,0,0.17524095,17561 -58520,O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1,1,0.91647416,41 -58526,Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2n1,0,0.7983721,272 -58538,CCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C,0,0.12331901,21155 -58540,COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.60286754,1561 -58541,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1,0,0.08833217,22834 -58569,Cc1csc(N(C(=O)Cc2ccccc2F)c2ccccc2)n1,0,0.1720258,17775 -58599,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C(C)C)c1ccccc1,0,0.45158267,4078 -58614,Cc1nc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c(Cl)cc1Cl,0,0.39591122,5630 -58621,Cc1ccc2nc(SCn3nnc4ccccc4c3=O)[nH]c2c1,0,0.2590967,11803 -58626,O=C(NCc1ccccc1Cl)c1ccc2nc[nH]c2c1,0,0.2700605,11190 -58650,CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.43226692,4586 -58658,Cc1cccc(NC(=S)NNC(=O)c2cc3c(s2)CCC(C)C3)c1C,0,0.4513914,4082 -58665,Nc1oc2ccc(F)cc2c(=O)c1C=O,0,0.48183596,3421 -58685,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.7002625,748 -58707,COc1cc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc(OC)c1OC,0,0.48731312,3317 -58728,Cc1ccc(C(=O)N[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C(C)C)cc1,0,0.28918126,10140 -58734,O=C(O)CCSc1nnc(SCC(=O)NCC(F)(F)F)s1,0,0.13181472,20654 -58744,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1,0,0.18478881,16886 -58759,COc1ccc(Nc2nnc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)s2)cc1,0,0.66137457,1004 -58767,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)cc2)n(C)c1=O,0,0.098839246,22397 -58793,O=c1c2ccccc2nnn1CSc1ccccc1F,0,0.21177304,14933 -58812,Cc1ccc(CNC(=O)CCCc2nc3ccccc3s2)cc1,0,0.29282683,9927 -58815,O=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1,0,0.25660092,11970 -58833,COc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1,0,0.35505208,7093 -58837,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.18505403,16869 -58841,CN(CC(=O)Nc1sccc1C#N)Cc1ccccc1,0,0.30183446,9466 -58862,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1CCCO,0,0.20301619,15565 -58868,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccccc2C)cc1,0,0.5127328,2816 -58878,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.3210052,8548 -58912,COc1ccccc1CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.43212485,4592 -58929,COc1ccc(CCNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1OC,0,0.19094019,16424 -58936,Cc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1,0,0.2231376,14157 -58952,CCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.048692737,23676 -58964,Cn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.16432057,18376 -58966,O=c1[nH]c(/C(Cl)=C/c2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc12,0,0.7648939,407 -58979,CC(NC(=O)CSc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.27070424,11158 -58984,CC1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1,0,0.5818163,1817 -58989,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NC1CCCC1,0,0.15306844,19231 -58997,Cc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1,0,0.16126509,18626 -58998,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1,0,0.4667289,3761 -58999,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)o1,0,0.37438393,6397 -59014,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cncc(Br)c1,0,0.31844705,8666 -59037,Cc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl,0,0.29230538,9967 -59047,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1cccs1)C2=O,0,0.121435404,21263 -59068,COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.27360892,10983 -59087,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13565609,20391 -59090,COc1cc(C(=O)NCCC(C)C)ccc1OCc1ccc(Cl)cc1Cl,0,0.4028633,5409 -59112,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1,0,0.09476436,22561 -59116,COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)cc1[N+](=O)[O-],0,0.2011736,15708 -59127,Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3CCO)cs2)cc1,0,0.3367441,7864 -59138,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCCC1,0,0.36572042,6737 -59139,Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1,0,0.20174713,15665 -59143,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1,0,0.17205155,17770 -59147,NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1,0,0.3123325,8962 -59157,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.26796657,11302 -59160,CC1CCCCC1NC(=O)CSCC(=O)O,0,0.06337244,23486 -59176,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(Cl)c2)cc1,1,0.25806847,11865 -59193,Cc1ccsc1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.5607145,2064 -59201,Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1CCC(C)C,0,0.3357165,7910 -59229,O=C(CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1)Nc1cccc(Cl)c1,0,0.46720564,3751 -59244,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.29530776,9808 -59251,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1,0,0.33056942,8135 -59271,O=C(CNS(=O)(=O)c1ccc(Br)cc1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.21510379,14706 -59310,CN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Cl)c(Cl)c1,0,0.26718575,11347 -59313,O=c1[nH]c(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12,0,0.50783795,2909 -59318,CCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc(OCC)c1OCC,0,0.6304948,1257 -59325,COc1ccc(/C(C)=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,0,0.69030416,809 -59374,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F,0,0.12048642,21316 -59394,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1,0,0.26513553,11477 -59400,COc1ccc(N2CCN(CC(=O)Nc3sccc3C#N)CC2)cc1,0,0.20298558,15568 -59440,CCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.34858724,7324 -59462,CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C,0,0.29614657,9756 -59500,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.34417793,7531 -59504,COc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.58351386,1787 -59513,COC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(F)cc1,0,0.5404922,2378 -59517,NNC(=O)c1ccc(Cl)cc1Cl,0,0.416975,5018 -59534,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1,0,0.13246086,20615 -59537,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C)C(=O)NC(N)=O,0,0.09329145,22624 -59546,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.10421103,22176 -59547,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CC(C)(C)C)c1,0,0.25014627,12376 -59567,C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC)cc2)cc1,0,0.55877435,2086 -59580,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)OC(F)(F)O2,0,0.28089735,10592 -59621,Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)ccc2n1-c1ccccc1,0,0.2811199,10580 -59622,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1,1,0.92435354,37 -59628,CCOC(=O)c1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1,0,0.5106333,2866 -59629,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.13399963,20507 -59631,COc1cc(/C=N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,0,0.81169164,233 -59634,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)c2cccn2C)c1,0,0.16252668,18521 -59635,Cc1ccc(NC(=O)c2sccc2C)cc1S(=O)(=O)N(C)C,0,0.42282033,4856 -59650,Cc1ccc(C(=O)N/N=C2\CCc3ccccc32)c(C)c1,0,0.42956385,4669 -59671,COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1,0,0.3638512,6799 -59718,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccccc1Cl,0,0.31542948,8819 -59734,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09305771,22634 -59743,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1c(F)cccc1F)n2C,0,0.17599131,17505 -59752,Oc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1,0,0.43628922,4481 -59803,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(Br)cc2)cc1,0,0.29149845,10024 -59806,COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1,0,0.13903135,20146 -59835,COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2ccccc2F)cc1OC,0,0.6503289,1096 -59841,CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(C(C)C)cc1,0,0.15543504,19058 -59849,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1,0,0.52672774,2578 -59858,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.27045107,11175 -59861,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1,0,0.49194312,3218 -59862,CCOc1ccccc1-n1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccnc1,0,0.24763413,12539 -59876,O=c1cc(CNc2cc(Cl)ccc2Cl)nc2sccn12,0,0.38216913,6119 -59898,Cc1cnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.57528645,1901 -59901,CC(=O)c1ccc(N2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)cc1,0,0.14161798,19960 -59956,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1F,0,0.13929121,20129 -59957,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1C(F)(F)F)CCCC3,0,0.43199173,4597 -59965,O=c1[nH]c(/C(Cl)=C/c2c(F)cccc2Cl)nc2cc(Cl)ccc12,0,0.5648677,2017 -59990,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.16602963,18254 -59993,COc1cc(/C=N/NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)cc2)cc(OC)c1O,0,0.7326968,554 -59994,O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.32538202,8352 -60002,Cc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.26821697,11286 -60006,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.18845668,16609 -60011,COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1OC,0,0.41842422,4978 -60026,CCN(CC)S(=O)(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.5350055,2462 -60043,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.12865373,20838 -60060,Cc1ccc(O)c(C(=O)c2cc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3)c2)c1,0,0.37339273,6436 -60071,COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.5871942,1740 -60090,CCn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21,0,0.22686978,13895 -60109,CC1CN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC(C)O1,0,0.15987451,18717 -60112,COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.21339099,14822 -60117,CC(C)CCNC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.063595384,23480 -60135,COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2,0,0.2529849,12193 -60150,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.1376896,20247 -60153,COc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1,0,0.43949252,4400 -60165,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1C,0,0.3675355,6671 -60167,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1-c1ccccc1,0,0.30531034,9297 -60191,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.36470205,6773 -60203,O=C(Nc1ccc(F)cc1)C(Sc1nnc2ccccn12)c1ccccc1,0,0.31984383,8595 -60222,O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.277794,10750 -60225,Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21,0,0.23745188,13188 -60241,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.2305317,13640 -60260,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.123460814,21140 -60278,CCN(C(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17257962,17735 -60289,COc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1,0,0.12576544,21017 -60292,Cc1sc2nc(CSCC(=O)Nc3ccccc3C#N)[nH]c(=O)c2c1C,0,0.26056552,11716 -60308,COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1,0,0.4243786,4802 -60312,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC(C)C(=O)O,0,0.3508892,7245 -60317,CN(CCC#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.18805976,16646 -60322,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1,0,0.49780208,3113 -60334,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.26877928,11256 -60350,CCCCn1c(O)c(N=NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc21,0,0.4298236,4663 -60365,CCn1c2ccc(C)cc2c2nc3cc(C(=O)O)ccc3nc21,0,0.6426388,1142 -60373,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2C)c1,0,0.20485997,15444 -60404,C=CCN1C(=O)NC(c2ccc(OC)cc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.32095045,8551 -60405,O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.32300252,8454 -60415,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1,0,0.47365713,3600 -60437,O=S(=O)(c1ccc2nc(SCc3ccc(Cl)cc3)[nH]c2c1)N1CCOCC1,0,0.28063312,10606 -60456,O=C(Cc1ccccc1)c1nc2ccccc2s1,0,0.41025224,5200 -60471,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1C,0,0.37405032,6413 -60477,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.21642996,14613 -60484,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)cc1,0,0.23075366,13624 -60497,Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(C)ccc2O)cc1,0,0.6151372,1418 -60502,COc1ccccc1NS(=O)(=O)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.19694746,15977 -60552,CCCCNC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.6626209,994 -60553,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1,0,0.31556615,8809 -60562,COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1O,0,0.42915115,4679 -60566,O=C(c1cc(C(=O)NCCc2ccccc2)c(=O)n(CCc2ccccc2)c1)c1cc(Cl)ccc1O,0,0.45806438,3934 -60594,CC(C)NC(=O)NC(=O)CSc1ccccc1F,0,0.120897844,21290 -60605,COc1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc(OC)c1OC,0,0.45091385,4100 -60617,O=C(COC(=O)Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12838225,20856 -60618,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc2C)c(C)c1,0,0.5615106,2049 -60642,CC(OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2,0,0.33950594,7743 -60651,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.29919443,9604 -60654,CCc1nnc(NC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.55428296,2143 -60655,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1O,0,0.31683215,8756 -60657,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)c1,0,0.2689154,11244 -60658,Cc1cccc(N/N=C/c2ccccc2O)c1,0,0.85771096,124 -60670,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.29378834,9888 -60671,NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.42081496,4906 -60675,O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)Nc1ccccc1Sc1ccccc1,0,0.22915652,13734 -60719,CS/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.28498942,10379 -60731,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1,0,0.21589191,14651 -60743,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1,0,0.2949202,9826 -60762,NS(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.25192732,12261 -60764,C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.27403086,10944 -60776,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C,0,0.12140976,21264 -60782,NS(=O)(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1,0,0.18877268,16582 -60793,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F,0,0.35831547,6989 -60796,O=C(O)[C@@H]1CCCN1C(=O)c1ccco1,0,0.16146049,18606 -60832,Cc1nc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(Cl)cc1Cl,0,0.67565066,898 -60847,COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NC3CC3)c(Cl)cc2Cl)cc1Cl,0,0.38424325,6038 -60859,CCCCn1c(C)cc(/C=C(\C#N)C(=O)O)c1C,0,0.42864427,4690 -60910,CCO/N=C(/C)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,0,0.41217828,5154 -60911,Cc1nn(C(C)(C)C)c(N)c1-c1ccccc1,0,0.3515888,7219 -60916,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccccc2C)C1,0,0.3034365,9390 -60934,CC/C(C)=N/NC(=S)NCc1ccco1,0,0.5466137,2282 -60944,COc1cccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1,0,0.24113336,12969 -60953,CN(C)C(=O)Oc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.3664459,6706 -60958,COc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1,0,0.5009195,3038 -60963,CCCC(=O)NNC(=O)c1ccoc1C,0,0.23542206,13321 -60966,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3059471,9262 -60977,COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(OC)cc3)[nH]2)cc1,0,0.34291518,7591 -60982,Cc1cccc(C)c1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12,0,0.66442144,980 -60989,CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21,0,0.12854159,20847 -61011,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2cccc(C)c2)C1,0,0.4682699,3725 -61023,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccccc4Cl)CC3)c(=O)c2=O)CC1,0,0.25625134,11983 -61051,COc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1,1,0.44351804,4296 -61067,COc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1,0,0.17859505,17311 -61076,CCC/C(=N\NC(=O)c1cccc(C)c1)c1ccccc1,0,0.5040996,2972 -61077,COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br,0,0.45478898,3999 -61084,CCCn1c(=O)n(N)c2ccccc21,0,0.23257698,13498 -61095,CC(=O)N(C)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.23320648,13450 -61096,O=C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.25603747,11992 -61102,COC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.33038998,8144 -61119,COc1ccc(C(O)c2ccccc2OP(=O)(N(C)C)N(C)C)cc1,0,0.3260504,8325 -61120,COc1ccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2)cc1,0,0.6012879,1583 -61158,CCc1cc(-c2n[nH]c(=S)n2CC)cs1,0,0.14516966,19724 -61170,C=CCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.5909973,1701 -61171,Cc1cc(C)nc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1,0,0.65476555,1061 -61182,Cc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1,0,0.5400313,2388 -61183,CCc1c(O)cc(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.56265914,2036 -61186,Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(Cl)cc3)[nH]2)cc1,0,0.38453108,6028 -61235,CCC/C(=N\NC(=O)c1ccccc1C)c1ccccc1,0,0.53861576,2413 -61236,COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3382465,7801 -61243,Cc1occc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.36924583,6611 -61247,CC1=Nc2ccccc2/C1=C\c1sc(Nc2ccc(C)cc2)nc1O,1,0.82159054,210 -61259,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1OC,0,0.2939776,9876 -61272,COCCNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.23697738,13219 -61273,O=C(CSc1ncnc2c1cnn2CCO)Nc1cccc(C(F)(F)F)c1,0,0.08983785,22774 -61297,Cc1ccc(-n2nc3c(Cl)nnc(C)c3c2C)cc1,0,0.3816347,6133 -61310,O=[N+]([O-])c1ccc(NCc2ccccn2)nc1,0,0.2544897,12090 -61397,CC1=NN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)C(O)(C(F)(F)F)C1,0,0.5874601,1736 -61405,CCOc1cc(/C=N/NC(=O)c2ccncc2)cc(Cl)c1OS(C)(=O)=O,0,0.4373079,4459 -61412,COc1cccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)c1,0,0.2115393,14959 -61427,CCCCNC(=S)NNC(=O)CCn1cc(C)cn1,0,0.36532992,6751 -61441,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)c1ccccc1Br,0,0.4156364,5057 -61454,Cc1cccc(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1,0,0.2970801,9713 -61460,O=C(Nc1nncs1)c1cccnc1Cl,0,0.22249416,14201 -61462,CCOC(=O)Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.2703912,11176 -61473,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.21175975,14935 -61480,CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2,0,0.35438854,7117 -61486,Cc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,0,0.45921138,3908 -61501,O=C(N/N=C/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.7470231,482 -61503,Cc1c(-c2ccccc2)nc(-c2ccccc2)[nH]c1=O,0,0.74125713,503 -61509,COc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1O,0,0.7754952,368 -61511,COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O,0,0.74732226,481 -61523,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.24376467,12799 -61554,Cc1cc(C)n2nc(N)c(N=Nc3cccc(Cl)c3)c2n1,0,0.5729055,1920 -61559,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccccc3)c(C#N)c(=O)n12,0,0.43873987,4420 -61566,COc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1,0,0.47170493,3646 -61572,CCc1ccc2c(c1)/C(=N/OC)C(=O)N2,0,0.42297748,4850 -61581,CCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.20662656,15307 -61601,C=CCn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.15104681,19350 -61610,Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1O,0,0.43038526,4643 -61611,C/C(=N/O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.43687773,4473 -61650,Cn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,0,0.19144185,16383 -61658,Cc1nn(C)c(-c2n[nH]c(=S)n2-c2ccccc2)c1Cl,0,0.27784187,10746 -61664,COc1ccc2nc(-c3ccccc3)cc(OC)c2c1,0,0.74448425,486 -61674,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7474041,479 -61679,Cc1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1,0,0.1844284,16910 -61706,CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1,0,0.5570149,2109 -61714,CC(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cccnc1,0,0.5832102,1795 -61720,O=S(=O)(NC1CCCCC1)c1ccc(Cl)nc1,0,0.13115661,20694 -61722,Cc1ccc(NC(=O)c2cccc(OC(F)F)c2)c(OC(F)F)c1,0,0.32969978,8165 -61723,Cc1cc(O)c(-c2ccno2)cc1Cl,0,0.3381965,7803 -61728,COc1ccc(OCC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1,0,0.19592282,16034 -61756,CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC,1,0.21184106,14926 -61761,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)o1,0,0.30967516,9090 -61784,N#Cc1cccnc1Nc1cccc(Cl)c1,0,0.40737516,5277 -61787,COc1cc([N+](=O)[O-])c2ncsc2c1,0,0.4087375,5242 -61795,COc1ccc(C(=NNc2ccccc2C(=O)O)c2ccc(OC)cc2)cc1,0,0.3627502,6839 -61807,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,0,0.17825602,17344 -61841,Cc1ccc(O)c(C=Nc2cc(C)ccc2O)c1,0,0.7614782,419 -61852,CC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,0,0.57754374,1878 -61863,CC(C)(C)c1cc(-c2nc(N)nc(N)n2)cc(C(C)(C)C)c1,0,0.5556235,2127 -61873,O=C1OCc2cccc([N+](=O)[O-])c21,0,0.24039432,13013 -61881,CN1C(=S)NC(C)(C)CC1(C)c1ccc(O)cc1O,0,0.21301867,14852 -61903,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O,0,0.38554436,5985 -61908,O=C1CCCC(c2ccccc2)N1,0,0.23564388,13309 -61934,C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1,0,0.15714394,18910 -61936,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccccc1Br,0,0.10972307,21903 -61945,O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1ccccc1,0,0.13542515,20406 -61965,CC12COC3(C(=O)Nc4ccc(Cl)cc4)CC1CCC32C,0,0.20770676,15226 -61968,CC(C)C(=O)NNc1ccccc1,0,0.23318644,13452 -61975,O=C(Nc1cccnc1)c1cccc(F)c1,0,0.24428801,12757 -61995,CCNC(=O)CC1SC(=Nc2ccc(C)cc2)NC1=O,0,0.17918049,17273 -62070,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1,0,0.15073709,19366 -62075,CC(C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.25698265,11937 -62093,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(OC)c1,0,0.7409467,504 -62100,Cn1cccc1/C=C(/C#N)C(N)=S,0,0.5204439,2686 -62108,Cc1cc2nc(C)c(=O)n(C)c2cc1C,0,0.46556512,3782 -62133,COC(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.20293827,15577 -62136,Cc1cc(C)cc(N=Cc2ccc([N+](=O)[O-])s2)c1,1,0.8411478,169 -62140,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCCCN(C)C)cc1,0,0.3622664,6864 -62144,CCCCOc1ccc(N=Cc2cccs2)cc1,0,0.47288734,3619 -62177,COc1ccccc1CNc1nc(SC)ncc1CO,0,0.35620373,7056 -62187,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)nc1,0,0.4539974,4007 -62190,O=C(NCc1ccccc1)c1ccc(Br)cc1Br,0,0.27764866,10755 -62223,O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1-n1cccc1,0,0.62319535,1328 -62226,COc1cc(OC)c(-c2cc(C(=O)O)ccc2OC)c(OC)c1,0,0.44323197,4301 -62278,COC(=O)c1cn(Cc2cccc(C)c2)nn1,0,0.18359633,16973 -62296,CC/C(=N\NC(=O)c1ccccc1Cl)c1ccc(Br)s1,0,0.5915941,1694 -62297,NC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccccc1,0,0.477187,3526 -62302,CC(C)Oc1ccccc1/C=N/NC(=O)c1ccc(F)cc1,0,0.62592596,1301 -62303,CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1,0,0.6225011,1334 -62340,CCN(CC)C(=O)Oc1cc(=O)n(C)c2ccccc12,0,0.31660035,8762 -62356,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1,1,0.2708689,11149 -62357,COc1ccc2c(OC)cc(=O)n(C)c2c1,0,0.4591887,3909 -62370,COC(=O)/C(C#N)=C/c1occc1C,0,0.5004419,3049 -62371,CC(=O)Nc1ccc(S(C)(=O)=O)c(C)c1,0,0.20318551,15552 -62398,COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)c(OC)c1C,0,0.607415,1503 -62411,COc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.21668401,14592 -62413,COc1ccc(CC/C(C)=N\NC(N)=O)cc1,0,0.3447102,7496 -62416,COc1ccccc1/C=N/NC(=O)C(=O)N1CCN(c2ccccc2OC)CC1,0,0.35326207,7153 -62452,CCn1ncc([N+](=O)[O-])c1C(=O)n1nc(C)cc1C,0,0.23831744,13135 -62456,CC(C)Oc1ccc(Br)cc1/C=N\NC(N)=S,0,0.6616033,1003 -62459,Cc1cccc(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.6606945,1011 -62498,CCc1ccc(CNCc2ccc(F)cc2)cc1,0,0.4146168,5080 -62508,Cc1nn(C)cc1NC(=O)c1ccc(Br)o1,0,0.1383248,20196 -62520,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.22411777,14086 -62543,COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)c(OC)c1OC,0,0.6888267,820 -62545,Fc1ccc(Oc2ncccn2)c(F)c1,0,0.22453496,14060 -62557,COc1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1,0,0.19833402,15880 -62570,COc1cc(CNC2CCCCC2OC)cc(OC)c1OC,0,0.25559962,12014 -62591,COc1cc(NC(=O)c2ccccc2-c2ccccc2)cc(OC)c1,0,0.5129196,2811 -62595,Cc1ccc(CSCCNC(=O)CSc2ccccc2)cc1,0,0.1340347,20504 -62602,O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl,0,0.6669028,957 -62605,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.17862892,17305 -62618,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2Cl)CC1,0,0.14544778,19707 -62644,Cc1c(C)n(CCC#N)c2ccc(Cl)cc12,0,0.37186354,6498 -62652,CCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,0,0.29565728,9789 -62659,CCc1ccc(NC(=O)C(=O)NNC(=O)COc2cccc(OC)c2)cc1,0,0.2694201,11221 -62671,Cc1ccc(N=Nc2c(N)nn3c(C)cc(C)nc23)cc1,0,0.53448075,2473 -62680,NC(=S)N/N=C\c1ccccc1OCc1ccccc1,0,0.6049339,1528 -62684,Cc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1,0,0.6910493,803 -62688,Cc1cccc2nc(CSc3nc4ccccc4o3)cn12,0,0.43552986,4498 -62708,C/C(=N\N=C1/NC(=O)C(C)S1)c1ccc([N+](=O)[O-])cc1,0,0.309736,9086 -62742,COC(=O)c1ncn(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1,0,0.089586474,22783 -62764,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1[N+](=O)[O-],0,0.5827573,1802 -62782,Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1,0,0.5501751,2215 -62800,O=C(Nc1cc(SCCO)cc([N+](=O)[O-])c1)c1ccc(Br)o1,0,0.22740327,13855 -62811,Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C,0,0.6628455,992 -62830,O=C(Nc1ccncc1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,0,0.33753094,7834 -62833,COc1ccc(C(=O)Cc2nnc(C)s2)cc1,0,0.17607108,17499 -62841,Cc1ccc(C(=O)/C=C\Nc2ccc(C)c(C)c2)cc1,0,0.6499132,1101 -62855,CCN(CC)S(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.20695926,15281 -62893,Cc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1,0,0.42184204,4884 -62910,Cc1nn(C)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.17009804,17938 -62912,Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-],0,0.15149404,19329 -62917,Cc1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.29730168,9703 -62925,Cc1c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.36778378,6659 -62942,CC(/C=C/c1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Cl,0,0.31520838,8829 -62945,Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccccc3F)c2n1,0,0.5079869,2905 -62963,C=CCn1c(-c2sccc2C)n[nH]c1=S,0,0.21849804,14476 -62964,CC1CCCCN1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1,0,0.1312067,20690 -63003,CCn1c2c(c(C)cc1=O)C(=O)CC(C)(C)C2,0,0.20332496,15536 -63014,O=[N+]([O-])c1ccc2cn(-c3ccccc3)nc2c1,0,0.43974993,4395 -63053,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)CC(=O)O,0,0.28861824,10172 -63084,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],1,0.39165157,5766 -63088,CCOc1ccccc1N(CC(=O)N/N=C/c1cc(Br)ccc1OC)S(C)(=O)=O,0,0.66061217,1012 -63090,CSc1ccc(/C=N/NC(=O)c2sccc2C)cc1,0,0.69807327,762 -63101,O=Cc1cn(-c2ccc(F)cc2)c2ccccc12,0,0.5866339,1747 -63125,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1,0,0.13338104,20538 -63134,COc1ccc(/C(C)=N/NC(=O)C2C3CCCCC32)c(OC)c1,0,0.34302938,7583 -63144,COCCNC(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.26068607,11711 -63156,CCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.5145813,2779 -63157,NNC(=O)CC12CC3CC(C1)CC(n1ncnn1)(C3)C2,0,0.43803337,4439 -63188,COc1ccc(F)cc1S(=O)(=O)NCc1ccccc1,0,0.27035242,11177 -63198,CCC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.23087952,13613 -63211,COc1ccc(C(=O)Cc2ccccc2)cc1OC,0,0.31004623,9073 -63227,CNC(=S)NN(C)c1nc(C)cc(C)n1,0,0.42339438,4829 -63242,CC(C)(C)/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.14747548,19577 -63247,Cc1ccc(O)c(N=NC2=C(O)CC(C)(C)CC2=O)c1,0,0.17579103,17519 -63266,CC(=O)c1cccc(N=Nc2c(C)[nH]c3ccccc23)c1,0,0.53878427,2409 -63292,Cc1ccc(C=Nc2ccccc2C(N)=O)s1,1,0.66017777,1016 -63293,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccc(O)c1,0,0.67940784,874 -63314,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1,0,0.24427365,12758 -63354,C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1,0,0.37739813,6282 -63366,CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.37124616,6517 -63372,Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12,0,0.57174605,1937 -63386,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.37950057,6218 -63413,CC/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.29736847,9698 -63437,CCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21,0,0.19831084,15881 -63456,Cc1nn(C)c(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-],0,0.6071987,1505 -63468,COc1cccc(C=Nc2ccccc2C(=O)Nc2ccccc2)c1O,0,0.7146198,662 -63470,Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)cc1,0,0.41961226,4943 -63482,CC(C)NS(=O)(=O)c1ccc2c(c1)NCC2,0,0.15576759,19021 -63487,Cc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1OCC(N)=O,0,0.18842515,16613 -63493,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1,0,0.48874596,3286 -63515,CCCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl,0,0.21950513,14396 -63528,Cc1cc([N+](=O)[O-])cnc1Sc1nccn1C,0,0.29161298,10015 -63592,CCOc1ccc(C(C)NC(=O)Cc2ccccc2)cc1OCC,1,0.17579067,17520 -63601,Cn1cc(Br)c(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1,0,0.52383363,2622 -63609,C=CCc1cccc(C=Nc2ccc(C)cc2Br)c1O,0,0.72704965,589 -63626,CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1,0,0.40175334,5445 -63638,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.10758972,22006 -63649,COc1cc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)ccc1O,0,0.6043194,1540 -63657,CCCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.24947461,12428 -63671,COc1cccc(C=Nc2ccccc2C#N)c1O,0,0.72869277,578 -63674,CSc1cc(N2CCOCC2)nc(-c2ccccc2Cl)n1,0,0.3289551,8195 -63688,CC(C)(C)C1CCc2c(C(=O)NNC(=O)/C=C/C(=O)O)csc2C1,0,0.3583898,6986 -63696,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.10086939,22302 -63703,Cc1ccccc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.38823912,5898 -63709,CCCNc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1,0,0.31451538,8870 -63714,O=C(CCc1ccccc1)NNC(=O)c1ccccc1C(=O)O,0,0.09296637,22643 -63720,S=C(NCc1cccs1)Nc1ccccc1Cl,0,0.31332853,8922 -63746,CCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1,0,0.2672395,11344 -63749,CC1CCc2nc3sc4c(c3c(N)c2C1)CCCC4,0,0.69807804,761 -63750,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCOCC2)cc1,0,0.25992602,11754 -63755,CCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccccc1,0,0.3095673,9094 -63757,O=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.14555232,19704 -63777,Cc1cc(OCC(=O)N(C(C)C)C(C)C)cc(C)c1Br,0,0.29287127,9924 -63787,CN(C(=O)COc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1,0,0.22739922,13856 -63798,O=C(Oc1ccccc1N1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1,0,0.24395417,12782 -63804,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O,0,0.3371325,7850 -63814,Cc1ccccc1C(=O)Oc1ccccc1N1C(=O)C2CC=CCC2C1=O,0,0.23968822,13052 -63820,COc1cccc(C(=O)Nc2cc3c(cc2C(C)=O)OCCO3)c1,0,0.4479917,4193 -63842,COCCCNCCOCCOc1ccc(C)cc1Br,0,0.22487648,14042 -63855,Cc1c(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C,0,0.3954778,5637 -63866,CC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1,0,0.26484552,11496 -63868,COCCCNCCCCSc1ccc(Cl)cc1,0,0.2602902,11734 -63908,O=C(CNC(=O)C1CCCCC1)Nc1ccccc1,0,0.17463295,17592 -63920,COc1cc(NC(=S)Nc2ccccn2)cc(OC)c1,0,0.37820324,6256 -63923,COc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1,0,0.31256127,8950 -63927,Cc1ccc(SCCNC(=S)Nc2ccc(C)cc2C)cc1,0,0.24440195,12753 -63949,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.23431914,13381 -63999,Nc1nc(NC(=O)C(Cl)(Cl)Cl)nn1-c1ccccc1,0,0.28140888,10570 -64008,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1,0,0.3678024,6657 -64019,CC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C,0,0.09085931,22739 -64036,COC(C(=O)NCc1ccccc1C)c1ccccc1,0,0.191388,16388 -64040,CCN(CC)CCCOc1ccc(Cl)c(Cl)c1,0,0.3829437,6091 -64053,Cc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1,0,0.16475314,18344 -64081,O=C(COc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.10657949,22050 -64096,O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-],0,0.4140481,5091 -64102,Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1F,0,0.3936152,5705 -64110,CN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.28850427,10181 -64112,CC(C)CNC(=S)Nc1ccc(F)cc1,0,0.22075456,14320 -64119,COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccc(F)cc1,0,0.17172363,17798 -64152,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl,0,0.29073167,10059 -64161,Cc1nc(SCc2ccccc2)c([N+](=O)[O-])[nH]1,0,0.3063312,9242 -64182,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1,0,0.35738653,7012 -64215,O=C(CNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.32952026,8173 -64219,CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl,0,0.50103825,3035 -64220,CC(C)(C)c1ccc(OCCNC(=S)NC(=O)c2cccnc2)cc1,0,0.36335605,6816 -64233,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSCc1ccco1,0,0.341694,7651 -64257,CCOC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.26086265,11700 -64258,COc1ccc(C(=O)OCCCN(C)C)cc1OC,0,0.17305759,17697 -64272,Cc1ccc(C(=O)CNc2ccc(F)cc2)cc1,0,0.350126,7278 -64274,Cc1cccc(NC(=S)NC2CCCCCC2)c1C,0,0.29102913,10044 -64297,COCCCNC(=S)NC(=O)c1ccccc1,0,0.38021985,6184 -64303,COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccco1,0,0.26304808,11598 -64308,CC(NC(=O)NC1CCCCC1)c1ccccc1,0,0.2345004,13374 -64309,COc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18616022,16787 -64311,Cc1ccc(NC(=S)NCC(C)C)cc1,0,0.33420628,7982 -64319,CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.29018497,10090 -64344,O=C1CC(c2ccccc2)CN1C(=O)c1cccc([N+](=O)[O-])c1,0,0.2445384,12741 -64356,Cc1cccc(C)c1NC(=O)C(=O)NCCCN1CCOCC1,0,0.24026841,13022 -64358,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,0,0.21846496,14479 -64363,C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.21898574,14433 -64365,Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)c(C)c1,0,0.49843895,3096 -64374,S=C(NCCN1CCOCC1)Nc1ccc(Br)cc1,0,0.28473738,10393 -64375,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,0,0.47197098,3640 -64377,CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1,0,0.3468813,7393 -64380,Cc1ccc(NC(=O)c2cncc(Br)c2)c([N+](=O)[O-])c1,0,0.51159024,2837 -64381,CNC(=O)C(=O)Nc1c(C)cc(C)cc1C,0,0.20156413,15680 -64383,CC(C)(C)c1n[nH]c(=S)n(/N=C/c2cccs2)c1=O,0,0.25837743,11852 -64392,Cc1ccccc1N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.37215093,6486 -64412,CCOc1ccc(C(=S)N2CCCC2)cc1OC,0,0.19296476,16268 -64419,Cc1occc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.32679656,8296 -64427,COc1ccc(-c2cn3cccnc3n2)cc1Br,0,0.5096987,2875 -64430,Cc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1,0,0.11504558,21625 -64438,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC(C)C)n2)nc1C,0,0.23511355,13345 -64439,Cc1cc(C)cc(NC(=S)NCc2ccc(F)cc2)c1,0,0.28729707,10241 -64440,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1Cl,0,0.3857948,5972 -64458,CC(/C=C/c1ccc(OCc2ccccc2)cc1)=N\O,0,0.44661316,4219 -64471,CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.27862456,10701 -64480,COc1cccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.33992237,7723 -64485,Fc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.17455687,17604 -64489,Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c([N+](=O)[O-])c1,0,0.24334477,12816 -64504,O=C(/C=C/c1ccccc1)NC1CCS(=O)(=O)C1,0,0.5508588,2202 -64505,CC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.3709592,6533 -64506,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.3163645,8768 -64528,CCCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.329295,8181 -64530,Cc1ccc(C(=O)NCCSCc2ccccc2)cc1[N+](=O)[O-],0,0.27407765,10942 -64560,O=C(NCc1cccnc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.45062762,4113 -64569,Cc1cccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)c1C,0,0.456793,3962 -64597,COc1ccc(C(=O)Cc2ccc(F)cc2)c(OC)c1,0,0.2736022,10984 -64632,CCN(CC)C(=S)Nc1ccc(OC)cc1,0,0.32626814,8315 -64640,CC(C)c1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.23265271,13495 -64670,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-],0,0.27368453,10979 -64672,CC(C)CCNC(=O)/C=C/c1ccc(Br)cc1,0,0.3295303,8172 -64674,CC(NC(=O)CCSCCC(=O)NC(C)c1ccccc1)c1ccccc1,0,0.12687632,20946 -64678,CC(C)OC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1,0,0.13529691,20416 -64686,COc1ccc(/C=C/C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.6290282,1272 -64698,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1cccs1,0,0.23601927,13284 -64714,Nc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.43909955,4408 -64718,O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1,0,0.57180816,1936 -64733,C#CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.22636776,13933 -64735,Cc1sc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C#N)c1C,0,0.24605484,12644 -64744,CCN(CC)C(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.16342041,18452 -64746,CCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.19678465,15983 -64753,CC(C)=C1C2CCC1C1C(=O)N(c3ccc(C)c(C)c3)C(=O)C21,0,0.12471408,21076 -64758,O=C(OCC(=O)c1ccccc1Cl)c1cnccn1,0,0.1750516,17573 -64785,CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1,0,0.48624277,3341 -64788,CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.16823633,18085 -64794,C=CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O,0,0.3763504,6319 -64796,COC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.2205578,14338 -64807,Cc1cc(N(CC(=O)NC(C)C)S(C)(=O)=O)ccc1Br,0,0.23271291,13491 -64829,COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br,0,0.41309354,5120 -64837,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(Cl)cc1,0,0.14434259,19783 -64839,COc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1OCc1cccc(C(=O)O)c1,0,0.49996984,3062 -64862,C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O,0,0.6899377,814 -64866,COc1cc(/C=C/C(=O)Nc2ccncc2)cc(OC)c1OC,0,0.6079457,1495 -64868,COc1ccc2cc(C(C)=O)c(=O)oc2c1,0,0.3434664,7562 -64904,COc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1,0,0.26657173,11381 -64922,COc1cccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)c1,0,0.5518481,2180 -64929,CCNS(=O)(=O)c1cc(OC)c(Cl)cc1OC,0,0.264002,11550 -64960,CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1,0,0.3534279,7143 -64964,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.38987178,5829 -64973,Cc1ccc(NC(=O)NC2CCCCC2)c(C)c1,0,0.1550938,19085 -64975,C=CCN(CC=C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.5338849,2477 -64981,O=C(NCCCO)C(=O)NCCc1ccc(Cl)cc1,0,0.18465826,16894 -64983,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)c1,0,0.2730476,11028 -64984,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.3443922,7518 -64986,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.39012876,5814 -64989,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.23342963,13436 -65024,COc1ccc(OC)c(C(C)NC(=O)c2ccc(Br)cc2)c1,0,0.27193898,11088 -65027,Cc1ccc(NC(=O)c2ccoc2C)cc1C,0,0.3494267,7301 -65031,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3N2)cc1,0,0.21801998,14504 -65035,COc1ccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)cc1,0,0.3395913,7736 -65036,Cc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1,0,0.34660926,7405 -65041,Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)c(C)c1,1,0.29913387,9609 -65055,CC1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.46317536,3827 -65066,Cc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1,0,0.34750354,7363 -65067,CCOC(=O)C(=O)Nc1cc(Cl)ccc1C,0,0.22272383,14189 -65080,O=C(Nc1ccc(F)cc1)C1C(c2ccccc2)C1(Cl)Cl,0,0.38813916,5902 -65083,COc1cccc(NC(=O)CC(C)=O)c1,0,0.12467302,21078 -65084,CCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.25319082,12181 -65090,COc1ccc(C2CC(c3ccc(C)o3)=NN2C(C)=O)cc1,0,0.6310839,1252 -65093,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,0,0.4192383,4951 -65095,O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1,0,0.60948795,1480 -65104,Cc1cccc(N2C(=N)SCC2=O)c1C,0,0.29381448,9886 -65105,Cc1cc(Nc2ccccc2[N+](=O)[O-])nc2ccccc12,0,0.60216945,1573 -65117,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.16616589,18245 -65119,CC(C)OP(=O)(OC(C)C)C(O)c1cccnc1,0,0.22544998,13996 -65149,Clc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1,0,0.2566777,11961 -65150,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)c(F)c2)cc1,0,0.31174627,8996 -65168,COc1ccc(N=C(C)C2=C(O)c3ccccc3C2=O)cc1,0,0.7878262,304 -65183,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O,0,0.5613923,2052 -65200,Cc1ccc(C(=O)CNc2ccccc2C)cc1,0,0.35244364,7186 -65202,CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.13241456,20618 -65217,Cc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.26548097,11457 -65255,CCN(CC)C(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.1311431,20695 -65263,OC(C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1,0,0.24940899,12430 -65271,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1,0,0.35419342,7125 -65275,COc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC,0,0.46754697,3744 -65279,CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1,0,0.24162301,12935 -65283,Cc1ccc2c(c1)C(O)(CC(=O)/C=C/C=C/c1ccccc1)C(=O)N2,0,0.6675172,956 -65338,C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.06279949,23498 -65350,CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.20592877,15356 -65362,CC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.18818624,16630 -65375,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O,0,0.07312042,23263 -65391,C[C@@H]1CC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.19791089,15904 -65394,COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1,0,0.16526444,18307 -65428,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.10775109,21998 -65436,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.23186229,13543 -65446,COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.93701947,30 -65451,Fc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1,0,0.15161544,19323 -65452,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCCCC(=O)O,0,0.13942675,20110 -65473,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,0,0.6206539,1356 -65488,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.21012759,15073 -65496,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.07804853,23154 -65508,Clc1ncccc1-c1nnn(-c2ccccc2Br)n1,0,0.5108654,2857 -65516,CC(=O)N1CC=CC1(C)C(=O)O,0,0.20687833,15288 -65522,COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.31391665,8892 -65527,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.2610868,11686 -65529,C[C@H]1CC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.19791089,15905 -65542,C[C@]1(C(=O)O)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.245881,12659 -65583,CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)n2cc(CCO)nn2)CC1,0,0.11878437,21418 -65592,CC[C@H](C)C(C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1,0,0.26793587,11303 -65604,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1C(F)(F)F,0,0.17727716,17409 -65632,COc1ccc(F)cc1S(=O)(=O)N1CCCCC1,0,0.16130902,18624 -65647,CCOc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1,1,0.8753112,89 -65648,Cc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1,0,0.2933385,9898 -65656,Cc1ccc(NNC(N)=S)cc1Cl,0,0.29565582,9790 -65659,CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.44479924,4257 -65688,COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccccc1,1,0.64651036,1117 -65742,Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1,1,0.45648676,3968 -65743,CC(=O)Nc1ccc(-c2nn[nH]n2)cc1,0,0.09724633,22469 -65749,COc1ccc(-c2cc(-c3ccccc3)nc(=O)[nH]2)cc1,0,0.63822585,1188 -65759,Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)s1,0,0.19336367,16230 -65762,CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.702051,734 -65770,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1,0,0.24663654,12609 -65798,CCCOCCc1nnc(N)s1,0,0.18775837,16673 -65799,CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1OC,0,0.40947372,5223 -65811,COc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1,0,0.33380997,8000 -65812,O=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1,0,0.16670807,18195 -65826,COc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(C)c(C)c3)c2=O)c(OC)c1,0,0.28381357,10448 -65838,CN1CCN(c2nc3ccccc3o2)CC1,0,0.26880556,11254 -65840,Cc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1,0,0.42631912,4759 -65849,O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.33498225,7946 -65853,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.18265697,17034 -65864,Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.6117256,1451 -65874,Cc1snc2sc(C(=O)c3ccc(F)cc3)c(N)c12,0,0.677298,887 -65876,O=C(Nc1nc(=O)n(C(=O)c2cccc(C(F)(F)F)c2)s1)c1ccccc1,0,0.3044219,9341 -65878,CC1=NN(S(=O)(=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc2O1,0,0.58423096,1780 -65882,COC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(OC)c3)c2=O)cc1,0,0.25853565,11846 -65902,CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1,0,0.41506663,5072 -65950,Cc1nnc2ccc(-c3cccc(NS(C)(=O)=O)c3)nn12,0,0.50577605,2948 -65963,Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1,0,0.058531243,23568 -65966,O=C(NNc1cc(Br)c(O)c(Br)c1)c1ccccc1,0,0.5800126,1844 -66011,COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.08889289,22814 -66014,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.279594,10655 -66024,NC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12,0,0.10834605,21980 -66051,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.10504859,22137 -66074,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2[nH]ncc12,0,0.21876508,14449 -66078,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1,0,0.5938433,1668 -66140,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.27659327,10808 -66142,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.1347743,20454 -66153,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12649082,20978 -66203,CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.25350046,12162 -66212,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1827713,17028 -66219,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1,0,0.25258216,12216 -66226,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(Cl)c(N)cc3OC)ccc21,0,0.60556066,1522 -66231,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1,0,0.62579274,1304 -66246,CC(=O)Nc1ccc(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)cc1,0,0.23644039,13256 -66261,COc1ccccc1/C=N/NC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1,0,0.68805224,823 -66266,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.7232227,614 -66279,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1,0,0.6216075,1347 -66288,Cc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,0,0.5425732,2337 -66306,O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1cccc([N+](=O)[O-])c1,0,0.3671013,6686 -66307,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.15474872,19106 -66325,COc1cccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)c1,0,0.2981205,9657 -66328,Nc1[nH]c(N=Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc12,0,0.80438673,252 -66426,Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.13745083,20267 -66458,CC1(C)CC(=O)C(c2c[nH]c3ccccc23)C(=O)C1,0,0.2957466,9781 -66461,COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(=O)[nH]1,0,0.2898724,10104 -66520,CCCN1C2CCCC1CC(NC(=S)Nc1ccc(OC)cc1)C2,0,0.388509,5888 -66550,O=C(NCCCO)C(=O)NCc1ccccn1,0,0.1489312,19480 -66556,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.23650505,13254 -66560,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.3774815,6278 -66665,CCc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1,0,0.24824663,12507 -66695,CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)NN,0,0.31888288,8649 -66697,Cc1ccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccco2)cc1,0,0.15483567,19098 -66701,CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1,0,0.7787982,353 -66710,Oc1ccc(-c2nncn2-c2ccccc2)cc1,0,0.32263237,8471 -66721,C=CCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CC=C)C(=O)C2C31,0,0.4064712,5294 -66723,CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.66516745,970 -66731,Clc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.59978026,1596 -66735,O=C(NCc1ccccc1)C1c2ccccc2Oc2ccccc21,0,0.34168014,7653 -66742,O=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2,0,0.24225773,12888 -66749,COc1ccc(CN=Cc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.18297143,17011 -66752,Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.44318813,4302 -66763,CCN(Cc1ccncc1)C(=S)Nc1ccccc1,0,0.2588481,11824 -66772,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.15220653,19286 -66780,CCOc1ccc(NCC(=O)c2ccc(C)cc2)cc1,0,0.42580453,4771 -66805,COC(=O)Nc1nnc(COc2cccc(C)c2)s1,0,0.19628707,16014 -66824,Cc1cc2cc(CN(CCN(C)C)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C,0,0.38086432,6157 -66829,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCCCC1,0,0.13868561,20171 -66835,CCCNC(=O)c1nn2cc(Br)cnc2c1Cl,0,0.31196773,8985 -66837,CC(=O)Nc1cccc(NC(=O)C(F)(F)F)c1,0,0.2039318,15500 -66862,CCOc1cc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)ccc1O,0,0.48146316,3426 -66868,COc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc(OC)c1OC,1,0.8636664,104 -66914,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1,0,0.47854823,3498 -66929,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C,0,0.45999053,3888 -66947,Cn1nnnc1NCc1ccc(Cl)cc1,0,0.16198257,18554 -66955,CCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.3468779,7394 -66959,COc1ccccc1-n1c(-c2cccs2)nc2ccccc2c1=O,0,0.49104849,3235 -66960,CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.08577169,22920 -66990,NS(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1,0,0.23401606,13401 -66993,Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.36409453,6792 -67024,CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,0,0.6648185,973 -67025,Cc1ccccc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.22105671,14298 -67031,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19962232,15808 -67037,COc1cc(SC)ccc1C(=O)NC(C)C,0,0.26523432,11472 -67054,CC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.3647887,6770 -67120,CC1CCN(C(=S)NC(=O)c2cccs2)CC1,0,0.35682142,7035 -67123,Cc1ccc(OC(C)C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.50242954,3002 -67130,FC(c1nc2ccccc2[nH]1)C(F)(F)F,0,0.31382853,8897 -67163,CCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1,0,0.19673426,15989 -67177,COc1ccc(C(=O)NNC(=O)C(=O)NC(C)c2ccccc2)cc1OC,0,0.273957,10952 -67179,O=C(Nc1cccnc1)NC1CCCCC1,0,0.21366057,14808 -67180,CCCC(=O)NCn1nnc(-c2ccc(Cl)cc2)n1,0,0.10697553,22030 -67191,Cc1ccc(OCc2nc(-c3cccs3)no2)c([N+](=O)[O-])c1,0,0.40824157,5255 -67205,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(F)c1,0,0.29404712,9872 -67236,NS(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1,0,0.57200265,1932 -67238,CNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.31543997,8817 -67247,NC(=O)c1ccsc1NC(=O)CSc1nnc(Nc2ccccc2)s1,0,0.20274134,15587 -67269,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2Cl)c(C)c1,0,0.444988,4251 -67285,COc1cccc(CN2CCN(Cc3ccc(OC)c(OC)c3)CC2CCO)c1,0,0.30087823,9519 -67288,CCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.22431079,14074 -67321,Cc1cc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ccccc2n1,0,0.3907317,5793 -67324,CCOc1cc(/C=C2/NC(=O)NC2=O)cc([N+](=O)[O-])c1O,0,0.6115911,1453 -67332,CCc1cc2c(=O)[nH]c(CC(N)=O)nc2s1,0,0.12588984,21007 -67340,Cn1cnnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.11889652,21411 -67349,CCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccco1,0,0.1198633,21355 -67353,CN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2Br)CC1,0,0.4797079,3467 -67364,COc1ccc(N2C(=O)C3C(c4ccc(C(=O)O)cc4)NC(Cc4ccccc4)(C(=O)O)C3C2=O)c([N+](=O)[O-])c1,0,0.12816577,20876 -67369,COc1ccc(NC(=O)CSCCc2ccccn2)cc1OC,0,0.11095149,21847 -67370,COCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.084426865,22953 -67400,O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCCn1ccnc1,0,0.06532007,23449 -67404,CCn1cc(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)cn1,1,0.30411282,9358 -67406,CCOC(=O)N1CCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)CC1,0,0.12340107,21147 -67426,COc1cccc(OCc2nc(-c3ccc(Br)o3)no2)c1,0,0.21880506,14444 -67434,CC(C)c1onc(C(=O)N2CCC(C(N)=O)CC2)c1[N+](=O)[O-],0,0.16967382,17970 -67437,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1,0,0.4592954,3904 -67473,O=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1,0,0.50220627,3011 -67478,CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OC(=O)c1ccccc1,0,0.4319047,4604 -67490,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCOc1ccccc1,0,0.3570044,7025 -67515,CC(C)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.16751817,18146 -67516,Cc1c(-c2cc(C(=O)O)c3ccccc3n2)cnn1C,0,0.29282883,9926 -67524,CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.5288149,2555 -67545,COC(=O)c1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.26409256,11538 -67560,CC(C)C(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1,0,0.17581329,17516 -67572,O=C(NCCc1ccc(Cl)cc1)c1cccs1,0,0.27601174,10836 -67575,CC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.47986266,3460 -67580,COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cncn1,0,0.22642994,13928 -67581,Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(C)c3)n2)cc1,0,0.6146188,1426 -67599,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ncc[nH]2)cc(OC)c1,0,0.25359118,12153 -67612,Cc1cc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c(C)c1,0,0.08269579,23005 -67615,Fc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1,0,0.3956634,5635 -67637,CC(=O)NCCC1CCCCN1Cc1nc(Cc2cccc(C(F)(F)F)c2)no1,0,0.19450982,16142 -67645,COC(=O)c1ccc(COc2ccc(/C=N/O)cc2OC)o1,0,0.28352684,10464 -67649,COc1cccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)c1,0,0.51745635,2734 -67672,CC(=O)NCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.1891344,16559 -67695,COC(CN(C)C(C(=O)NC1CCCCC1)c1ccccc1)OC,0,0.21482494,14726 -67728,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc21,0,0.46017393,3882 -67746,CCN(CC)CCCNc1nc(C)cc(COC)c1C#N,0,0.43047476,4640 -67748,Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.34518,7482 -67763,CNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.24781485,12526 -67771,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CCCn2cccn2)CC1,0,0.32587293,8332 -67823,CCOC(=O)c1nccnc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2036793,15512 -67832,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.41665754,5030 -67849,CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccccc2Cl)C1,0,0.21705464,14570 -67851,O=c1c([N+](=O)[O-])cccn1Cc1cccc(Cl)c1,0,0.2981488,9656 -67897,CCN(CC)CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O,0,0.53660125,2445 -67909,S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1cccnc1,0,0.33473036,7959 -67910,CCOc1cc(C(=O)NC)cc(Br)c1OCc1ccccc1,0,0.25702572,11933 -67927,CC(C)N(CCc1ccncc1)C(=S)Nc1cccc(Cl)c1,0,0.23146647,13579 -67935,Cc1cc(C)c2ccc(Cl)cc2n1,0,0.5149199,2770 -67943,NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1,0,0.5720363,1930 -67945,Cc1cc(C)n(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.20647123,15315 -67951,Cc1ccccc1OCC(=O)NCc1ccccc1,0,0.25871918,11832 -67960,CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)c1,0,0.3352868,7932 -67961,CSc1cccc(NC(=S)N(Cc2ccc(C)cc2)Cc2cccnc2)c1,0,0.34765533,7357 -67990,S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1,0,0.39484298,5665 -68023,COc1ccccc1/C=N/NC(=O)COCC(=O)N/N=C/c1ccccc1OC,0,0.5858525,1754 -68053,COc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1,0,0.5561918,2122 -68055,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.124265656,21100 -68089,CC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.22516261,14019 -68106,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1,0,0.45357764,4017 -68122,CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.12462283,21080 -68134,O=S(=O)(c1cccc(F)c1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.14757644,19572 -68179,COCc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1,0,0.13796388,20226 -68233,CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.33081692,8125 -68245,COc1ccc(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.32742038,8258 -68259,COCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2cccnc2)s1,0,0.19959453,15810 -68291,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1C,0,0.114622995,21654 -68294,O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2Cl)ccc1Cl,0,0.7783497,355 -68322,CCN(CC)C(=O)N(CC)Cc1ccccc1,0,0.24628153,12624 -68342,COC(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C,0,0.26129043,11677 -68362,CC(/C=N/NC(=O)c1ccncc1)=C\c1ccco1,0,0.7073524,700 -68411,Fc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1Cl,0,0.5053287,2954 -68434,O=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1,0,0.13368185,20522 -68446,CC(/C=C/c1ccccc1)=N/NC(=O)CNC(=O)c1ccccc1F,0,0.31518525,8830 -68453,CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.19470121,16128 -68472,CCSc1nnc(NC(=O)c2ccccc2C)s1,0,0.22882502,13756 -68473,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.22316134,14154 -68481,COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.6318309,1240 -68483,Cc1ccc(/C=N/NC(=O)c2cccnc2)o1,0,0.5404184,2379 -68493,CC(Oc1ccc(Br)cc1)C(=O)NCc1ccccn1,0,0.19224279,16323 -68495,COc1cc(OC)cc(-c2cn[nH]c2N)c1,0,0.2541776,12113 -68499,CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1,0,0.45508984,3993 -68500,O=C(O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.24716878,12576 -68505,C=CCN1C=CC=C/C1=C1\SC(=S)N(C)C1=O,0,0.36373797,6803 -68516,CC(=O)Nc1ccc(NC(=O)Nc2cccc(C)c2C)cc1,0,0.24555294,12680 -68517,COc1ccc(Cl)cc1NC(=O)Nc1ccccc1C(N)=O,0,0.35673672,7038 -68519,CCCS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.2898064,10107 -68568,Cc1cc(C)nc(-n2ncc3c2CCCC3=O)n1,0,0.38811648,5904 -68582,COc1cccc(-c2noc(-c3ccoc3C)n2)c1,0,0.4370394,4467 -68585,OC1/C(=C/c2ccc(Cl)cc2Cl)N2CCC1CC2,0,0.47366142,3599 -68608,Brc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1,0,0.42713594,4739 -68613,COC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.20029524,15765 -68614,O=C(N/N=C/c1ccncc1)c1ccccc1[N+](=O)[O-],0,0.48792094,3309 -68626,CCC(=O)Nc1cc2[nH]c(=O)cc(C)c2cc1C,0,0.38009602,6191 -68627,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.53986007,2390 -68650,C/C(CC(=O)NC(C)(C)C)=N\NC(=O)COc1ccc(C)cc1Br,0,0.12936555,20796 -68706,Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc1,0,0.37287274,6453 -68708,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2cccc(C)c2)cc1,0,0.22824699,13802 -68720,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21,0,0.14445028,19774 -68757,COc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1C(=O)N1CCOCC1,0,0.18871449,16585 -68778,Cc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.25354373,12158 -68791,COc1ccccc1CNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.12516138,21046 -68799,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.23388986,13415 -68838,CC(C)Cc1cc(C(=O)Nc2ccc(Br)cc2)no1,0,0.25524363,12039 -68861,Cc1ccc(C)c(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,0,0.38747904,5919 -68891,NS(=O)(=O)c1ccc(NC(CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.441424,4346 -68899,Cc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1,0,0.34074408,7687 -68904,CCOC(=O)N/N=C(\C)c1cccs1,0,0.34747598,7367 -68915,Cc1onc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1[N+](=O)[O-],0,0.61698776,1400 -68916,CCc1c(C)sc(NC(=O)c2noc(C)c2[N+](=O)[O-])c1C#N,0,0.6001041,1589 -68921,Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.19963636,15807 -68963,Cc1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1,0,0.34391326,7543 -68966,CSc1cccc(NC(=S)N(C(C)C)C(C)c2ccccn2)c1,0,0.3537338,7134 -68985,Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.2825929,10508 -68989,Cc1onc(C(=O)NCc2cccs2)c1[N+](=O)[O-],0,0.25167298,12273 -68997,CCOC(=O)COc1ccccc1/C=C1\NC(=O)NC1=O,0,0.42785093,4716 -68998,CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C,0,0.6316253,1246 -69028,Cc1cccc(C2=N/C(=C\c3cccs3)C(=O)O2)c1,0,0.6407751,1162 -69085,CC(C)N1CCN(Cc2coc3ccccc3c2=O)CC1CCO,0,0.15411837,19155 -69093,O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2,0,0.41528198,5067 -69111,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1C,0,0.400252,5493 -69121,CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(C)cc1,0,0.17523944,17563 -69129,CCN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1,0,0.46839428,3720 -69143,Cc1ccc2nc(-c3ccccn3)c(NC3CCCC3)n2c1,1,0.6170182,1399 -69153,O=C(O)c1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.39362305,5704 -69154,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1,0,0.32709303,8282 -69158,COc1ccc(CNC(=O)c2noc(C)c2[N+](=O)[O-])cc1,0,0.3052272,9301 -69163,CC(=O)Nc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.1691183,18009 -69167,CCCCN(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1,0,0.16848285,18068 -69194,COc1ccc(C(=O)NCC2CCCO2)cc1OC,0,0.19188926,16351 -69205,COC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,0,0.3827618,6101 -69219,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CC(C)C)C2=O)cc1,0,0.16941798,17988 -69226,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCOCC1,0,0.10009085,22346 -69229,CCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10604783,22080 -69231,CC1(C)CC(=O)/C(=C(/O)CCCN2C(=O)c3ccccc3C2=O)C(=NC(C)(C)C)C1,0,0.065446556,23448 -69232,COc1cc(C#N)c(NC(=O)CN2CCN(CCO)CC2)cc1OC,0,0.14603513,19668 -69244,O=C(O)c1cc(-c2ccc(O)cc2)on1,0,0.13347414,20534 -69254,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)ccc21,0,0.37254712,6469 -69286,COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(OC)c1OC,0,0.21544951,14687 -69324,OCC1(Cc2ccccc2)CCCN(Cc2ccn[nH]2)C1,0,0.22928292,13723 -69340,CC1=CC(C)(C)NC(=S)N1c1ccccc1C,0,0.34325442,7574 -69355,Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1C,0,0.21267293,14872 -69367,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.14071378,20027 -69382,CCCOC(=O)c1ccc(O)c(OC)c1,0,0.21733916,14555 -69383,O=C(O)COc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Br,0,0.3433896,7567 -69396,COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1,0,0.37731943,6286 -69451,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1c(F)c(F)c(F)c(F)c1F,0,0.5852034,1764 -69479,O=C(Nc1cnccn1)Nc1cccc(Cl)c1Cl,0,0.29509857,9820 -69506,CC(C)(C)c1cc(OC(=O)c2ccccc2F)ccc1O,0,0.47763118,3515 -69509,CCN(CCn1cccn1)Cc1nc(-c2ccc(C(=O)OC)cc2)no1,0,0.10047314,22321 -69511,Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)c2ccccc21,0,0.2970449,9717 -69513,Cc1cc(C)cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.3696343,6594 -69536,Cc1ccc(C(=O)NNC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.17640372,17476 -69539,Cc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1,0,0.2100062,15083 -69541,COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.50373286,2978 -69558,COc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC,0,0.5246335,2613 -69564,COC(=O)c1cc(C)sc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.35894558,6972 -69565,NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1,0,0.47497907,3567 -69571,COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1O,0,0.8277922,197 -69590,Cn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.7787415,354 -69628,COC(=O)COc1cc(Cl)c(C=O)cc1OC,0,0.4365864,4478 -69632,CCN1CC(CN(C)Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1=O,0,0.50906754,2886 -69639,Cc1ccc(O)c(C(CC(=O)NC(C)C)c2ccccc2)c1,0,0.35087925,7247 -69647,CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.27643824,10819 -69650,COc1ccc(Br)cc1CNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.083238125,22992 -69657,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC,0,0.42287672,4854 -69660,CCCOc1ccc(/C=N/NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1,0,0.42569923,4773 -69687,O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2638642,11559 -69724,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2852629,10358 -69739,Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.292251,9973 -69740,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nn[nH]n2)c1,0,0.5747733,1905 -69744,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.17291692,17707 -69800,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1,0,0.31805426,8690 -69814,CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O,0,0.14585759,19685 -69849,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.2631448,11593 -69858,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)s1,0,0.16594882,18262 -69871,COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.33375075,8004 -69878,Cc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.2708517,11152 -69916,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.2909633,10048 -69918,COc1cccc(NC(=O)C(C)SCc2ccccc2)c1,0,0.20658657,15310 -69935,COc1ccccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2C)c1=O,0,0.67671084,892 -69942,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O,0,0.19444263,16145 -69949,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1,0,0.26502684,11490 -69957,CCOC(=O)Cn1nc(C(F)F)c(Br)c1C,0,0.20443127,15475 -69984,COc1ccc2nc(C)cc(SCC(=O)OC(C)C)c2c1,0,0.36221355,6868 -69989,Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.45242098,4048 -69994,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,0,0.32261324,8473 -69995,Cc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1,0,0.24138713,12954 -70004,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ocnc2C)C1,0,0.18474713,16890 -70010,O=C(c1ccccc1Br)N1CCn2c1nc1ccccc12,0,0.30897722,9126 -70012,CCOC(=O)NN1C(=O)c2ccccc2NC12CCCC2,0,0.1302321,20748 -70016,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccnc1,0,0.51006866,2870 -70023,COC(=O)c1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccccc2)cc1,0,0.5862475,1751 -70024,CC(C)CN1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.22343157,14137 -70041,COCCN(C(=S)Nc1ccc(C)c(C)c1)C(C)c1ccco1,0,0.24389249,12789 -70043,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.17622218,17490 -70050,Cc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl,0,0.3322142,8069 -70058,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c(OC)c1,0,0.28567496,10334 -70069,COCCN(C(=S)Nc1ccc(OC)c(Cl)c1)C1CCN(C(C)C)CC1,0,0.20326933,15542 -70079,CC1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.08890478,22813 -70087,CCOc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24515939,12703 -70092,O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccccc1F,0,0.14366107,19830 -70093,COc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.14625421,19652 -70100,CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1,0,0.28420192,10424 -70105,Oc1ccc(/C=N/N=C/c2ccc(O)cc2)cc1,0,0.6692375,944 -70109,CCn1c(S(=O)(=O)O)nc2ccccc21,0,0.24679369,12598 -70123,Cc1cc(=O)[nH]c(N/N=C/c2ccc(N(C)C)cc2)n1,0,0.66539824,965 -70129,Cc1cccc(C)c1NC1=C(Cl)C(=O)OC1OC(=O)c1ccccc1,0,0.63133067,1250 -70137,COc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21537833,14691 -70143,Cc1cccc(NC(=O)C(c2ccccc2Cl)N2CCOCC2)c1,0,0.27256575,11049 -70149,CSc1cccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)c1,0,0.2215107,14264 -70165,CCN(CCCCCCN)c1ccc2c(=O)[nH][nH]c(=O)c2c1,0,0.37820914,6255 -70171,CCn1cnc2sc(C(=O)Oc3cccc(C)c3)c(C)c2c1=O,0,0.43811843,4435 -70173,CCCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.21570042,14669 -70178,COc1cc(NC(=S)NCCCN(C)C)c(OC)cc1NC(=O)c1ccco1,0,0.31176472,8995 -70208,O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCOCC2)cc1,0,0.28517786,10369 -70213,COc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.33993226,7722 -70219,CCOc1ccccc1C(=O)Nc1nn[nH]n1,0,0.25937715,11783 -70241,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccc(OC)cc3)cc2)cc1,0,0.24189472,12913 -70254,C=CCOc1ccccc1CN1CCCC(CCC(=O)N(C)CCc2ccccn2)C1,0,0.17405342,17642 -70260,CNC(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.3336941,8009 -70319,COc1cccc(/C=N/Nc2cc(Cl)nc(C)n2)c1O,1,0.7947885,284 -70327,Cc1nnc(SCC(=O)N(C(C)C)C(C)C)[nH]c1=O,0,0.05590849,23601 -70337,COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.5121802,2826 -70338,COc1ccc(S(=O)(=O)NNC(=O)c2cccs2)cc1,0,0.28583986,10323 -70341,CS(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1,0,0.21159028,14952 -70343,CCOCCCNC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.25863072,11838 -70368,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.14968477,19440 -70373,COc1ccc(OC)c(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.27384496,10962 -70374,CSc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2466586,12607 -70382,CP(=O)(O)CN1CCCCC1,0,0.24419773,12762 -70405,CC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccccc1,0,0.11133363,21828 -70412,COc1cccc(C2CCCN2Cc2nc(-c3sccc3C)oc2C)c1,0,0.32254547,8479 -70428,COc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.114990406,21628 -70456,CC(=O)Nc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.17634416,17480 -70460,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.3022699,9451 -70468,CCn1cnc2cc(NCc3ccc(N(C)C)cc3)ccc21,0,0.5692737,1967 -70476,COc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1,0,0.2551828,12044 -70490,O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1,0,0.17360333,17664 -70499,O=c1oc2ccccc2c(NCc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.5505364,2207 -70503,CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1,0,0.44126016,4350 -70506,CCn1ncc(Br)c1C(=O)Nc1ccccc1OC,0,0.5220064,2658 -70507,COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.095835686,22520 -70513,C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(C)cc1Br,0,0.24115968,12968 -70520,CC(C)(C)c1csc(NNC(=O)c2ccc(Br)cc2)n1,0,0.36457574,6778 -70524,COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.2661848,11406 -70528,COc1cc2c(cc1[N+](=O)[O-])n(C(C)C)c(=O)n2C(C)C,0,0.46963808,3690 -70534,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCC3)cc2)cc1,0,0.34291625,7590 -70560,Cc1ccc(C(=O)CSc2nnc(C(C)C)n2C)cc1C,0,0.16172992,18581 -70580,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccoc3)C2)cc1C,0,0.28836998,10189 -70586,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)c(C)c1,0,0.27257022,11048 -70591,Cc1ccc(CN2CCN(CCCn3cccn3)CC2CCO)cc1,0,0.2633652,11584 -70610,COc1ccccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1,0,0.19597742,16032 -70622,COc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.27617976,10827 -70648,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.16654986,18206 -70662,COc1ccc2[nH]c(CN3CCC(CO)(CCOc4ccccc4)CC3)c(C)c2c1,0,0.6406861,1163 -70672,CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1,0,0.16877769,18045 -70718,CN(Cc1cn(C)nc1-c1ccccc1F)Cc1nccn1C,0,0.46907285,3707 -70738,CCN(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.21438158,14757 -70757,CCC(=O)c1c(NC)cc(C)oc1=O,0,0.2990214,9615 -70770,CCOc1ccc(Cc2noc3c2C(=O)CC(C)(C)C3)cc1OCC,0,0.12593113,21004 -70774,COc1cc2c(cc1OC)C(C(=O)NCCN(C)C)C(c1cccs1)N(C)C2=O,0,0.3512371,7234 -70832,CCOc1cccc(NC(=O)c2cccc(F)c2)c1,0,0.37407753,6410 -70837,O=C(O)/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1,0,0.43503088,4516 -70839,Cc1[nH]nc(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-],0,0.17277893,17718 -70855,CCOc1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2SC)cc1,0,0.72304285,615 -70869,CC(=O)Nc1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.18510963,16867 -70876,Cc1cccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1C,0,0.22348672,14130 -70880,CCOCC(=O)Nc1cc(C)on1,0,0.18781564,16666 -70881,CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1,0,0.71535933,657 -70903,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1OC,0,0.40541863,5328 -70908,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)no1,0,0.37836555,6247 -70936,CCOC(=O)NC(C)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09296784,22639 -70947,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.36155623,6890 -70953,Cc1ccc(-c2nnc3cccc(Cl)n23)cc1,0,0.4102832,5198 -70969,CCCCc1ccc(NC(=S)NCC2CCCO2)cc1,0,0.19584987,16043 -70988,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1c(F)cccc1F,0,0.32556996,8345 -71080,Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1Cl,0,0.23400156,13403 -71096,CCCC1Cc2c(sc(N)c2C#N)CO1,0,0.38610384,5964 -71108,COCCNC(=O)c1cc(C)ccc1C,0,0.23949584,13063 -71115,Cc1nnc(Nc2ccc(O)cc2)[nH]c1=O,0,0.31669363,8760 -71116,CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1F,0,0.12769273,20906 -71121,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.25939998,11782 -71134,COc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.58718854,1741 -71154,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1,0,0.29133993,10032 -71164,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.41332656,5112 -71190,COc1ccccc1-n1c(Cc2cccs2)n[nH]c1=S,0,0.23184681,13545 -71230,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.53710365,2434 -71233,CCC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.2455624,12679 -71239,COc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1,0,0.43863222,4423 -71240,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.21326596,14834 -71244,OCCN1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.25213462,12238 -71254,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.18783759,16664 -71260,COc1ccc(OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.17495431,17580 -71295,COc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1,0,0.28015533,10632 -71319,CCc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3945657,5679 -71321,Cc1ccc(NC(=O)CCCc2ccccc2)nc1,0,0.29477632,9835 -71336,COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])cc1OC,0,0.40951833,5219 -71348,S=C(Nc1ccccc1)Nc1ccc(Br)cn1,0,0.40697548,5285 -71410,Cc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1,0,0.1783262,17335 -71416,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.17357397,17666 -71425,O=c1oc2cc(S(=O)(=O)NCCCO)ccc2c2ccc(S(=O)(=O)NCCCO)cc12,0,0.2659332,11426 -71431,CC(C)CCN1CCN(Cc2nc3ccccc3s2)CC1CCO,0,0.15689297,18925 -71441,CCOc1ccccc1CN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.36578405,6736 -71453,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCC(O)C1,0,0.17807022,17361 -71528,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)COC)CC1,0,0.24797373,12517 -71542,COc1cccc(-c2nn(-c3ccccc3)cc2CNC(C)Cn2cncn2)c1,0,0.49214867,3212 -71558,Cc1ccccc1CNC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.34459436,7501 -71564,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.13284728,20583 -71569,O=[N+]([O-])c1ccc(-n2nnnc2CN2CCCCC2)cc1,0,0.15588677,19018 -71590,COc1ccc(CC2(CO)CCN(Cc3nc(C(C)C)cs3)CC2)cc1,0,0.29213658,9979 -71595,O=C(CCC1CCCN(C(=O)c2ccco2)C1)NCc1ccccc1F,0,0.15869491,18801 -71613,Cc1nc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1,0,0.17668965,17455 -71622,Cc1nc(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)cs1,0,0.27482077,10898 -71623,N#Cc1ccccc1NC(=O)CSc1ccc([N+](=O)[O-])cn1,0,0.2798026,10647 -71628,COc1ccc(CC2(CO)CCN(Cc3cnn(-c4ccccc4OC)c3)CC2)cc1,0,0.50923306,2882 -71636,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)sc2c1,0,0.34425667,7527 -71658,CCCC(C)C(=O)Nc1ccc(F)c(Cl)c1,0,0.24773681,12531 -71704,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.1473571,19582 -71738,COc1ccc(-c2cn3cccnc3n2)cc1,0,0.43892112,4417 -71741,CC(C)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.28050077,10613 -71752,CC(C)NC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.1852587,16854 -71771,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.33666438,7868 -71794,C=CCN1CN=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1,0,0.19053589,16460 -71801,Cc1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)n1,0,0.06901147,23356 -71803,Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12,0,0.61451215,1427 -71812,Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.27224982,11073 -71813,CSc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1,0,0.3004733,9540 -71858,COCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1,0,0.18218161,17062 -71863,CN(c1cccc(NS(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.17027779,17925 -71864,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.21169256,14941 -71871,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.17042492,17917 -71883,COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.1555988,19039 -71890,CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C,0,0.59347135,1672 -71908,O=C(NCCc1nc2ccccc2[nH]1)c1cccc(Br)c1,0,0.44495076,4253 -71919,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccccc1,0,0.22693451,13890 -71928,CCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1,0,0.5024228,3003 -71946,Cc1ccccc1C(=O)Nc1ccc(O)cc1C(=O)O,0,0.10799691,21991 -71961,COc1cccc(C2(C#N)CCN(C)CC2)c1,0,0.20589963,15360 -71974,CC(=O)Nc1c(C)ccc(S(N)(=O)=O)c1C,0,0.20329617,15538 -71988,Cc1ccc(NC(=S)Nn2cnnc2)cc1,0,0.2983672,9642 -71997,Nc1cccc(CN2CCCC2)c1,0,0.2671847,11348 -72005,O=C(O)CCCC(=O)Nc1ccc(Cl)cc1,0,0.16262685,18509 -72015,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1Br,0,0.13740192,20272 -72018,CSc1cc(C)c(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(C)c1,0,0.16358197,18440 -72028,O=c1[nH]c2ccccc2c(O)c1SCCO,0,0.21809302,14502 -72029,O=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccccc1,0,0.122226655,21221 -72041,Cc1ccc(CSCC(=O)NCc2ccco2)cc1,0,0.12921433,20802 -72060,CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCc3ccco3)cc2c1,0,0.31455866,8867 -72072,Cc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.38283575,6097 -72080,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.2665887,11380 -72083,Cc1cc(C(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.60821694,1492 -72120,CCC/C=N/NC(=O)c1ccccc1O,0,0.80964756,240 -72154,CC(C)Oc1cccc(C(=O)NC2=NCCS2)c1,0,0.23404387,13399 -72193,O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-],0,0.58038497,1839 -72194,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.1638879,18412 -72199,CCCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.1565369,18961 -72213,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.36613262,6719 -72216,Cc1ccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)cc1C,0,0.11745137,21492 -72223,CC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)nc2)c1,0,0.36302742,6830 -72229,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1,0,0.23383455,13417 -72230,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09391872,22592 -72238,COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1O,0,0.85244364,146 -72242,CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(N)=O,0,0.14600874,19669 -72246,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.22633967,13935 -72252,COc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1Cl,0,0.26545757,11458 -72259,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.3521814,7195 -72267,CS(=O)(=O)N(CCC#N)Cc1ccco1,0,0.2418317,12921 -72272,COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1,0,0.33851448,7789 -72280,COC(=O)c1ccc(OCC(=O)Nc2ccsc2C(=O)OC)cc1,0,0.21376167,14800 -72285,Cn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.25283566,12202 -72291,COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(OC)cc4)no3)C2)cc1,0,0.21918312,14422 -72309,CC1CCc2onc(C(=O)O)c2C1,0,0.098148696,22431 -72328,COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccncc1,0,0.19422317,16168 -72345,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.36859244,6630 -72363,COCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.12052582,21313 -72373,Nc1ccc(NC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.2578046,11889 -72388,COc1cc(Cl)cc(C(=O)O)c1OCC(=O)O,0,0.08233805,23017 -72389,CNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1,0,0.24152684,12944 -72446,CC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.36433184,6784 -72469,O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1,0,0.20552024,15384 -72476,O=C1CCC(c2ccccc2)=NN1,0,0.28625426,10301 -72479,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.14034413,20054 -72483,CCNC(=S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.30872238,9139 -72490,COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1OC,0,0.44480795,4256 -72524,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2F)n1C,0,0.16500166,18324 -72546,CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCO)cc1,0,0.1556983,19025 -72551,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.24528171,12693 -72554,CCn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.30969936,9089 -72573,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.18652225,16764 -72587,CC1CCCCC1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C,0,0.09226247,22674 -72610,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.10112663,22290 -72612,Cc1ccc(OCCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.30891857,9128 -72625,COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,0,0.40237707,5430 -72639,CCC(=O)Nc1nnc(SCc2ccccc2F)s1,0,0.096609406,22498 -72647,CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.34272426,7599 -72661,CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.20550513,15385 -72687,Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2cccc([N+](=O)[O-])c2)cc1,0,0.37157562,6507 -72691,NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.21594115,14647 -72692,Cc1c(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.24574688,12666 -72700,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(N)s1,0,0.17442025,17614 -72706,COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O,0,0.5130425,2808 -72707,COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1O,0,0.72430193,603 -72731,Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C,0,0.41846767,4975 -72741,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)NC(=S)N1,0,0.54685414,2278 -72747,CCCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.22366133,14120 -72758,CC(C(=O)NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.17121094,17839 -72763,CC(C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc([N+](=O)[O-])cc1,0,0.18230075,17051 -72775,CCc1cccc(C)c1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.27085993,11150 -72802,COc1cccc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)oc12,0,0.4717026,3647 -72825,CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.27321577,11017 -72856,Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1,0,0.23737536,13194 -72866,CN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1,0,0.19250964,16305 -72886,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/O)cc1,0,0.5413394,2366 -72892,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1,0,0.21865399,14462 -72900,COc1ccc(NC(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.14247255,19908 -72906,Cc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1,0,0.6317637,1242 -72969,COC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.07264745,23275 -73006,COc1n[nH]c(C(=O)Nc2nc3ccccc3s2)c1[N+](=O)[O-],0,0.5792484,1857 -73009,O=C(CCl)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1,1,0.8538969,140 -73038,CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.1887061,16586 -73054,COc1ccc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)cc1,0,0.21761698,14536 -73081,CCOC(=O)c1sc(NC(=O)Cc2ccc(F)cc2)nc1C,0,0.25909078,11805 -73102,Cc1cc(NC(=O)/C=C/c2ccccc2)c(C(C)C)cc1O,0,0.62440157,1315 -73103,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCC1CCCO1,0,0.30091244,9516 -73124,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(SC)cc1,0,0.13790302,20232 -73135,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.2864464,10288 -73139,Cn1c(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])nnc1-c1ccccc1,0,0.19662057,15996 -73156,CCN(CC)c1ccc(C=O)o1,0,0.36340246,6814 -73167,CCOCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,0,0.38545159,5991 -73175,O=C(CCc1ccccc1)NNC(=O)c1ccc(F)cc1,0,0.19142933,16386 -73180,O=C1c2oc3ccccc3c(=O)c2C(c2ccc(O)cc2)N1c1nccs1,0,0.3456851,7448 -73185,CN(c1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1)S(C)(=O)=O,0,0.16869597,18054 -73196,CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.3170903,8736 -73203,Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)no1,0,0.41108707,5175 -73205,CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.50108665,3034 -73208,CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(N(C)C)cc1,0,0.60092556,1585 -73213,CCCNC(=O)Nc1ccc(F)c(Cl)c1,0,0.27293327,11035 -73237,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.24071977,12995 -73238,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(C(F)(F)F)C1,0,0.20700051,15280 -73250,COC(=O)C1CCN(C2CC(=O)N(c3cc(C)cc(C)c3)C2=O)CC1,0,0.16479212,18338 -73257,CCOc1ccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.39477164,5670 -73263,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.35521233,7089 -73275,CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccnc2)c1,0,0.45805997,3935 -73286,N#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O,0,0.13987719,20078 -73301,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)cc1,0,0.22701359,13880 -73315,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)(C)C)c1,0,0.19506852,16101 -73329,COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2975898,9687 -73341,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1,1,0.8582112,123 -73350,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCO)ncnc4c23)CO1,0,0.588751,1719 -73353,CCc1nc(SCC(=O)OC(C)C)c2ccccc2n1,0,0.27564546,10858 -73354,Cc1cccc(C)c1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.13265955,20598 -73385,COc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O,0,0.24560295,12675 -73411,CCC(CC)NC(=O)c1cccc(Br)c1,0,0.2669633,11363 -73412,Cc1cc(C)nc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.36011574,6939 -73415,COc1ccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.12500629,21053 -73434,CCC(Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O,0,0.28785098,10221 -73439,O=C(Nc1nccs1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.4854488,3358 -73441,CCOC(=O)Cc1csc(NC(=O)c2cc(C)cc(C)c2)n1,0,0.2264483,13926 -73442,CC(C)NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18655111,16759 -73468,O=C1CC(NCc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.28366014,10453 -73469,CCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.17403449,17644 -73480,O=C(/C=C/c1ccco1)NCCc1ccccc1,0,0.47059065,3671 -73517,CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)cc1,0,0.19295786,16269 -73520,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.14617166,19657 -73522,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(OC)cc2)CC1,0,0.16178557,18576 -73536,CCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.2715157,11108 -73545,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3F)cc2s1,0,0.23410046,13395 -73547,COc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1OC,0,0.24509415,12709 -73558,COc1ccc(C2CCCN2C(=S)Nc2cccc(Cl)c2)cc1OC,0,0.3810077,6151 -73576,COc1ccccc1/C=C/C(=O)NCc1ccccn1,0,0.3195728,8611 -73578,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.30120906,9497 -73582,COc1ccc(NC(=O)C(=O)NCCCO)cc1Cl,0,0.1612384,18627 -73585,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccccc1O,0,0.503733,2977 -73586,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-],0,0.1805875,17166 -73594,CNC(=S)NCCc1ccc(OC)cc1,0,0.39348495,5707 -73599,C=CCNc1nc(Nc2ccc(Cl)cc2)nc(OC)n1,0,0.5226445,2642 -73603,CCCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.07353142,23257 -73608,CSc1ccccc1C(=O)Nc1cc(C)ccc1C,0,0.30922893,9108 -73614,CN(C)c1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.7214599,619 -73656,Cc1ccc(N=Cc2cc(Br)cc(Cl)c2O)cc1,0,0.80718833,246 -73667,O=C(Nc1cccc(F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.273581,10985 -73672,COC(=O)CNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.22862537,13776 -73711,Cc1sc(-n2c(C)ccc2C)c(C(=O)NN)c1C,0,0.42313376,4838 -73714,Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.08698853,22877 -73733,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.30217335,9455 -73753,CCC(NC(=O)c1ccccc1Br)c1ccccc1,0,0.33995304,7718 -73761,CCC(C)NC(=O)c1ccccc1SC,0,0.12041636,21323 -73767,CN(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.44883186,4168 -73797,CC1=C(c2ccc(F)cc2)[N+](=O)C(C)(C)N1[O-],0,0.30007732,9566 -73800,Nc1nc(-c2cccc(F)c2)cs1,0,0.37260622,6466 -73801,Cc1ccccc1C(=O)N/N=C1\SCC(=O)N1Cc1ccco1,0,0.1619546,18557 -73809,COc1ccc2cc(Br)ccc2c1CC(=O)N(C)C,0,0.35650733,7046 -73833,CCN1CCc2c(OCc3ccc(C)cc3)cccc2C1=O,0,0.31135494,9019 -73841,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CS(=O)C3)cc1,0,0.18142812,17113 -73861,O=C(NCc1ccccn1)c1cc(Br)ccc1Cl,0,0.20752266,15236 -73871,COC(C(=O)Nc1c(F)cccc1F)c1ccccc1,0,0.2363736,13260 -73890,Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.17182685,17791 -73893,CCOc1ccccc1NC(=O)Nc1cnccn1,0,0.20389782,15502 -73896,O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1,0,0.640203,1170 -73909,COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1OC,0,0.42259207,4863 -73922,Fc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.26039493,11726 -73933,CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1,0,0.32380295,8419 -73934,NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1,0,0.23879692,13109 -73961,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1C,0,0.6689725,947 -73982,Fc1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1,0,0.43201932,4594 -73993,C=CCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.17085625,17878 -74003,CNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.33754018,7833 -74017,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C,0,0.41529423,5066 -74035,CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)N1CCOCC1,0,0.32240704,8490 -74053,CCOc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1,0,0.3736086,6429 -74057,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.38509145,6005 -74077,CCN1C(=O)N(CC)C2C1N(CO)C(=O)N2CO,0,0.20818971,15194 -74083,COc1ccccc1NC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.3087339,9138 -74126,O=C(NNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.23763275,13176 -74133,COc1ccc(OC(=O)c2ccc(Cl)cc2)c(C(C)=O)c1,0,0.38730663,5925 -74143,Cc1cc(OCC#N)nc(N)n1,0,0.24380043,12797 -74144,N#CCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.23920095,13081 -74145,CC(C)(C)Nc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.36687687,6694 -74152,O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O,0,0.07935143,23102 -74153,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1,0,0.64519525,1125 -74173,Cc1ccc(-c2ccc(CO)o2)cc1N,0,0.386614,5945 -74193,CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.21662569,14596 -74203,Cc1cc(C)c(NC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.31147778,9011 -74206,CCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.22829033,13798 -74228,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.3663197,6714 -74251,Cc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1,0,0.2529896,12192 -74292,COc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.38237864,6112 -74303,COC(=O)c1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.14464971,19762 -74305,Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1ccccc1,0,0.50519043,2956 -74314,O=C(CNS(=O)(=O)c1ccccc1)NNC(=O)C(Cl)Cl,0,0.18572564,16813 -74320,COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1,0,0.58856654,1723 -74321,O=c1oc2ccccc2cc1-c1csc(Nc2ccc(O)cc2)n1,0,0.8108144,237 -74323,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.30308285,9407 -74366,Nc1ccc(Cc2ccc(N)c(O)c2)cc1O,0,0.39321476,5715 -74383,COc1ccc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C(=O)O,0,0.18689466,16740 -74385,COc1cc(C(C#N)N2CCC(c3ccccc3)=N2)ccc1O,0,0.69818866,760 -74391,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.36867157,6627 -74392,Cc1nnc(Nc2ccc(C(=O)O)cc2)[nH]c1=O,0,0.12451001,21086 -74399,Oc1c(CN2CCOCC2)ccc2ccccc12,0,0.37239194,6477 -74418,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(OC)c1OC,0,0.5801571,1841 -74421,Nc1nnc(/C=C/c2ccccc2)s1,0,0.64146686,1157 -74438,O=c1[nH]c2ccc(Cl)cc2c(O)c1Cc1ccccc1,0,0.6610396,1007 -74444,O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21,0,0.643107,1136 -74445,Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncc(Br)cn1,1,0.8547204,138 -74472,O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1,1,0.89800173,65 -74477,CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.14042494,20048 -74488,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.34061003,7692 -74492,COc1ccc(OCc2nc3ccccc3n2C(C)C)cc1,0,0.41835657,4979 -74497,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3ccccc3Cl)n2)cc1,0,0.1279781,20885 -74498,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc12,0,0.54953545,2227 -74521,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1,0,0.29084352,10054 -74527,CCc1c(C)[nH]c2ccc(OC)cc2c1=S,0,0.5360296,2451 -74554,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14792252,19549 -74560,N#C/C(=N\O)c1nc2ccccc2s1,0,0.36532995,6750 -74577,CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1,0,0.2321608,13524 -74594,COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1,0,0.40274483,5414 -74616,Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.279299,10669 -74622,Cc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.3169305,8753 -74628,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1,0,0.08422072,22959 -74638,Cc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1,0,0.24733062,12562 -74646,CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1,0,0.40702838,5283 -74647,CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.27418947,10931 -74655,Cc1nn(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Br,0,0.07523837,23227 -74664,COc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.2688372,11250 -74699,CC(=O)Nc1nnc(COc2ccccc2)s1,1,0.22824758,13801 -74704,NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.47581765,3555 -74711,CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1,0,0.10369851,22198 -74719,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C1,0,0.115741976,21581 -74747,Cc1cc(C)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.58476096,1771 -74748,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC,0,0.4282902,4706 -74750,Cc1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.42011005,4922 -74770,Cn1cc([N+](=O)[O-])c(C(=O)NCC(=O)O)n1,0,0.14599288,19671 -74795,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.27721417,10777 -74804,Nc1nc(-c2ccco2)nn1S(=O)(=O)c1ccccc1,0,0.29974726,9579 -74816,CCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.3398866,7724 -74858,CC1=C(C(N)=O)C(c2cccs2)NC(=S)N1,0,0.3333344,8023 -74866,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1,0,0.2656909,11442 -74881,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.1327708,20588 -74886,Fc1ccc2nc(N3CCOCC3)sc2c1,0,0.2683766,11276 -74900,Cc1cc(C)c(S(=O)(=O)N(C)c2ccccc2)c(C)c1,0,0.47786507,3513 -74918,CCc1ccccc1NC(=S)N1CCC(NC(=O)c2ccc(OC)cc2)CC1,0,0.17384191,17653 -74919,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(C)o2)S1,0,0.29332066,9900 -74944,CCOc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.16820306,18088 -74945,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC2(CC1)OCCO2,0,0.23453532,13368 -74954,CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(C)(=O)=O)CC1,0,0.23074639,13625 -74986,COc1ccccc1C(=O)NNC(=O)C(=O)NC(C)C,0,0.20571749,15370 -74995,N#CCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.16981862,17960 -75005,CCc1ccc(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)cc1,0,0.38679892,5934 -75023,Cc1cccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c1,0,0.30116227,9502 -75039,C=C(C)COc1ccc2c(CC)cc(=O)oc2c1,0,0.3495486,7295 -75047,COc1cc(C(=O)Nc2ccc(C)cn2)c([N+](=O)[O-])cc1OC,0,0.5598291,2078 -75095,O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(F)cc1,0,0.30287808,9422 -75144,Cc1cc(C)cc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.22926609,13725 -75161,COc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1[N+](=O)[O-],0,0.26702055,11361 -75165,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1,0,0.096211895,22512 -75172,CCc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1,0,0.39700088,5597 -75211,COC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,0,0.32562053,8340 -75215,CC1(C(=O)N2CCN(c3ccccc3)CC2)CC1(Cl)Cl,0,0.09459272,22567 -75220,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.2758152,10849 -75223,Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.4962604,3140 -75235,CC(=O)Nc1ccccc1C(=O)OCc1ccccc1F,0,0.18807305,16644 -75239,CC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.25255796,12218 -75254,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(C)cc(C)c2)cc1,0,0.21873897,14454 -75259,Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1ccccc1Cl,0,0.26598862,11420 -75262,Cc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.392818,5731 -75263,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.32606366,8324 -75264,COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3OC)n2)c(OC)c1,0,0.8143151,227 -75269,Cn1c(=O)n(Cc2ccccc2Cl)c2ccccc21,0,0.3980159,5564 -75283,NC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12,0,0.40446624,5363 -75284,O=C(Nc1ccc(F)cc1)Nc1ccccc1F,0,0.2634098,11581 -75309,Cc1cccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c1,0,0.5463799,2285 -75311,COc1cccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.16412883,18394 -75323,CCc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(OC)n1,0,0.26675647,11371 -75328,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1,0,0.65900356,1026 -75333,COc1ccccc1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1F,0,0.3102961,9059 -75342,O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccnc1,0,0.13710551,20302 -75344,Cc1c(NC(=O)CSCc2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.072533,23278 -75345,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)ccc21,0,0.38967147,5839 -75357,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.33379227,8001 -75367,CCOC(=O)C(=O)N1CCC(C(=O)OC)CC1,0,0.16906196,18012 -75400,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.48658687,3331 -75471,COc1ccc(C2(CNS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1,0,0.29883522,9624 -75478,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1F,0,0.3965121,5612 -75483,CCCCSc1nc2ccccc2[nH]1,0,0.18031183,17196 -75584,Cc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.30990174,9079 -75588,Cc1cc(OCC(=O)NC2CCN(C)CC2)ccc1[N+](=O)[O-],0,0.17279789,17716 -75599,NC(=O)c1ccccc1NC(=O)Nc1ccccc1Cl,0,0.30867112,9141 -75627,CCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,0,0.47659582,3542 -75628,CC(C)=CC(=O)Nc1c(C)cc(C)cc1Cl,0,0.44387463,4283 -75703,COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1O,0,0.6983832,759 -75707,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1,0,0.12848829,20850 -75708,Nc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.4101249,5205 -75770,CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1ccc(Cl)cc1,0,0.17088918,17873 -75800,NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.19006838,16498 -75818,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.1690203,18017 -75837,Cc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccccc1O,0,0.5189162,2710 -75861,O=C(CSc1nncn1-c1ccccc1)c1c[nH]c2ccccc12,0,0.27667078,10805 -75881,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4c[nH]c(=O)[nH]c4=O)cc3C2=O)c1,0,0.1731819,17688 -75887,Cc1ccccc1N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.5049273,2962 -75897,O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.23144534,13581 -75900,O=C1CC(C(=O)Nc2ccccc2)S/C(=N\NC(=O)c2ccccc2Cl)N1,0,0.21319993,14838 -75909,COc1ccccc1OCCn1cc(/C=N/NC(N)=S)c2ccccc21,0,0.73603994,537 -75917,Cc1cc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc12,0,0.22966589,13700 -75928,COc1ccc(CC(=O)NCC(=O)N/N=C(/C)c2ccco2)cc1,0,0.13308418,20565 -75942,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13823882,20202 -75969,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.38621697,5960 -75992,COc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1,0,0.3918707,5758 -75995,Cc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.3488338,7318 -76008,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(NC(C)=O)cc2)c1,0,0.27837816,10715 -76031,COc1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.5835878,1786 -76047,CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.13907301,20143 -76051,O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12,0,0.6661821,962 -76070,NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.1564285,18973 -76085,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.25747547,11911 -76096,O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(Cl)c(Cl)c3)cc2N1,1,0.2748526,10895 -76111,COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1,0,0.38412297,6044 -76144,CCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1,0,0.35634917,7050 -76147,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3)ccc21,0,0.42089579,4902 -76153,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.40420303,5370 -76167,Cc1cccc(S(=O)(=O)NNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1,0,0.6144019,1429 -76168,O=C(O)/C=C/c1ccc2noc(-c3ccccc3)c2c1,0,0.58834386,1729 -76176,COc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0,0.2983917,9641 -76182,CCOc1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.21993048,14373 -76185,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1,0,0.41040415,5193 -76194,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.33843255,7797 -76205,Cc1ccc(S(N)(=O)=O)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.60307753,1558 -76214,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.24496792,12718 -76216,COc1cccc(NC(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.21822298,14491 -76249,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,0,0.38856158,5885 -76250,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24615407,12632 -76254,CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1,0,0.38318837,6081 -76266,CCc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.3597002,6951 -76268,CC(C)c1ccc(CNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.5581572,2092 -76272,COc1ccccc1/C=C/C(=O)Nc1cccc(C(C)=O)c1,0,0.5417524,2353 -76276,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)N1CCOCC1,0,0.11115268,21834 -76296,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.3997021,5506 -76333,Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.15462591,19116 -76344,COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.33863494,7778 -76364,Cc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.17728697,17408 -76399,Cc1ccccc1NC(=O)COc1ccc2oc(=O)cc(C)c2c1,0,0.32917574,8188 -76439,Cn1c(O)c(C=Nc2ccc(N3CCOCC3)cc2)c(=O)n(C)c1=S,0,0.23296738,13472 -76451,CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.33692604,7858 -76456,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.2141971,14765 -76457,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)n1,0,0.26618066,11407 -76458,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.15238997,19277 -76493,COc1ccc(Cl)cc1N(C(C)C(=O)NC1CCCC1)S(C)(=O)=O,0,0.27886114,10687 -76500,COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1,0,0.2361375,13275 -76509,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.38496262,6012 -76511,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.24493714,12721 -76539,C=CCNC(=S)NNC(=O)c1cc(O)ccc1O,0,0.49227187,3208 -76554,CNc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-],0,0.14690088,19612 -76556,Cc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12,0,0.22967573,13699 -76568,COC(=O)COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24541156,12685 -76570,COC(=O)c1ccc(CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1,0,0.12687126,20947 -76631,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.41517863,5068 -76639,CC(NC(=O)c1ccccc1)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C,0,0.17764704,17388 -76640,COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1OC,0,0.14235781,19919 -76649,Cc1c(CC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.3762959,6320 -76669,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1OC,0,0.26719695,11346 -76679,C=CCNC(=S)NS(=O)(=O)c1cccs1,0,0.50627875,2943 -76690,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.12942888,20794 -76706,CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1,0,0.3346699,7962 -76732,O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22541247,13999 -76733,O=C(O)CCCN1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.17667614,17456 -76769,O=C(Nc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.16862361,18059 -76774,CCC(CC)NC(=O)Nc1cccc(C)c1C,0,0.19030693,16480 -76784,CCCNC(=O)N1CCC2(CC1)OCCO2,0,0.20559451,15379 -76814,Cc1ccccc1N1CCN(S(=O)(=O)N(C)C)CC1,0,0.14237104,19916 -76854,COc1ccc(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1,0,0.35042223,7263 -76894,CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1,0,0.5439492,2317 -76920,C=CCSc1nnc2c(n1)OC(C)=Nc1ccc(Br)cc1-2,0,0.4530596,4035 -76927,COc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.3451415,7483 -76929,COc1ccccc1N1CCN(C(=O)COc2cccc(C)c2C)CC1,0,0.18293166,17015 -76938,COc1ccc(CCNC(=O)c2cccs2)cc1OC,0,0.2920178,9989 -76939,Cn1cnnc1SCC(=O)Nc1ccccc1F,0,0.11888171,21413 -76966,COc1ccc(OC(=O)COc2ccc(C)cc2)cc1,0,0.27193093,11090 -76968,O=C(NCc1ccc(Cl)cc1)C1CCCO1,0,0.23873368,13112 -76970,COc1ccccc1CNC(=O)Cc1ccc(C)cc1,0,0.34227163,7620 -76983,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O,0,0.18277772,17026 -76988,COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br,0,0.28908026,10149 -76989,Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-],1,0.71265185,673 -77014,Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.16886625,18031 -77044,CCOc1ccc(CC(=O)NNC(=S)Nc2ccc(OC)c(OC)c2)cc1,0,0.46229357,3842 -77053,COc1cc(C(=S)N2CCCC2)cc(OC)c1OC,0,0.27004358,11191 -77062,CCOc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.2608803,11698 -77072,CC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O,0,0.27613634,10830 -77079,CC(C)(C)c1ccc(OCCOCCn2cnc3ccccc3c2=O)cc1,0,0.25819293,11859 -77084,COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.40153888,5449 -77092,COc1ccccc1NC(=O)Nc1ccc(C(N)=O)cc1,0,0.21646854,14609 -77095,O=C(NNC(=S)NC1CCCCC1)c1ccc(Cl)s1,0,0.4222027,4871 -77098,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1,0,0.30029544,9551 -77103,CCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OC,0,0.20726119,15256 -77110,Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,0,0.21994525,14370 -77117,Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1,0,0.39873442,5542 -77121,COc1ccc(NC(=S)NCCC2=CCCCC2)cc1OC,0,0.27762496,10756 -77131,COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CC(C)(C)C,0,0.31357622,8912 -77137,COC(C(=O)Nc1ccc(Br)cc1F)c1ccccc1,0,0.280212,10627 -77152,CCc1ccc(C(C)NC(=O)Cc2ccc(F)cc2)cc1,0,0.3343732,7974 -77164,CCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.3551943,7090 -77175,CCC(=O)Nc1cc(-c2cc3ccccc3oc2=O)ccc1OC,0,0.6141891,1430 -77184,CC(=O)c1ccc(NC(=O)Nc2ccncc2)cc1,0,0.24449266,12746 -77186,CCN1CCN(C(=S)Nc2ccc(C(C)=O)cc2)CC1,0,0.2795704,10657 -77188,C=CCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.5139267,2790 -77191,Cc1ccc(SCC(=O)NCc2ccc(F)cc2)cc1,0,0.2966923,9737 -77198,S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl,0,0.3427653,7595 -77200,COc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1,0,0.39772427,5573 -77227,Cc1cccc(C)c1N(Cc1ccccc1F)S(C)(=O)=O,0,0.28894374,10156 -77245,COc1ccccc1CNC(=O)c1ccc(OC(C)C)cc1,0,0.23144998,13580 -77253,Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)nc1,0,0.3590388,6969 -77256,CS(=O)(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1,0,0.21014962,15070 -77260,COc1ccc([N+](=O)[O-])cc1CSc1ccccn1,0,0.338091,7808 -77271,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.35272008,7175 -77276,C#CC(CC)(CC)NC(=O)Nc1ccccc1C(=O)OC,0,0.112716585,21758 -77279,COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1,0,0.19192725,16348 -77285,CCOc1ccccc1NC(=O)NCc1ccccc1,0,0.2146809,14737 -77313,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Cl,0,0.27213246,11079 -77314,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C)c1,0,0.4280891,4709 -77315,CCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)CC3,0,0.26024246,11736 -77322,O=C(Nc1ccccc1)N1CCC2(CC1)OCCO2,0,0.26806024,11297 -77352,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C)CC2)c1C,0,0.2712943,11124 -77385,O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)ccc1Cl,0,0.15767214,18870 -77411,O=C(c1cccs1)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.25453493,12087 -77413,CCNC(=O)c1ccccc1CCc1ccccc1,0,0.19218111,16330 -77415,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,0,0.22249575,14200 -77426,CN(C)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.295107,9819 -77439,COc1cccc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c1,0,0.39082193,5788 -77440,COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.36517516,6759 -77451,O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1,0,0.094216496,22580 -77452,Oc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12,0,0.8807873,81 -77465,O=C(O)c1ccccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.29876864,9628 -77471,COc1ccccc1NC(=O)CCSc1ccc(C)cc1,0,0.28302988,10487 -77491,CCc1cccc2c1NC(=O)C2(O)CC(=O)c1cccs1,0,0.3832233,6079 -77507,Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1,0,0.21835239,14483 -77516,Clc1cccc(OCc2nc(-c3ccncc3)no2)c1,0,0.1681513,18097 -77524,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(N)c1,0,0.6204309,1363 -77540,CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.22129452,14274 -77562,Cc1c(=O)n(OCc2ccc(Cl)cc2)c2ccccc2[n+]1[O-],0,0.41344523,5110 -77566,CCCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.39769,5575 -77568,COc1ccc(NC(=S)N2CCCC2)cc1OC,0,0.18946743,16537 -77579,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.35540667,7082 -77584,O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1,0,0.35910445,6962 -77586,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.52634436,2582 -77614,CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1,0,0.4493067,4151 -77621,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccc(F)cc3)c2n1,0,0.41723314,5009 -77645,Fc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.19087769,16434 -77648,CCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.20939639,15121 -77660,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.25211194,12242 -77663,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)S(C)(=O)=O,0,0.26231313,11632 -77683,CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C,0,0.31993625,8594 -77706,CCCCC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.38943684,5847 -77719,Fc1cccc(NC(=S)Nc2cccnc2)c1,0,0.23150225,13576 -77722,Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1,0,0.519576,2699 -77740,O=C(Nc1ccccc1F)Nc1ccccc1F,0,0.29668042,9739 -77749,CCC(C)(C)c1ccc(OCC(=O)N(C)C)c(C(C)(C)CC)c1,0,0.23655261,13248 -77750,O=C1CC(NCc2ccccc2)C(=O)N1c1ccc(F)cc1,0,0.27191654,11091 -77754,CCSCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1C,0,0.12550764,21033 -77775,OC1CCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)CC1,0,0.2953736,9806 -77783,CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)s1,0,0.35310483,7162 -77793,COc1ccccc1CNC(=O)C1Cc2ccccc2C(=O)O1,0,0.21389087,14788 -77795,CCOc1c(CNc2nnnn2C)cccc1OC,0,0.15035456,19399 -77797,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1C,0,0.29757398,9689 -77811,O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(F)cc1,0,0.31895316,8643 -77813,CCSc1ncc(Cl)c(C(=O)Nc2cc(C)ccc2C)n1,0,0.44698706,4214 -77816,CCCC(C)NC(=O)c1ccccc1SC,0,0.19971643,15803 -77824,CC(=O)NCCc1nc2ccccc2n1Cc1cc(C)ccc1C,0,0.4170279,5017 -77827,CC(NC(=O)Cn1nc(-c2ccccc2)ccc1=O)c1ccccc1,0,0.24994247,12396 -77831,COc1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.30915612,9113 -77883,CC1CN=C(NCc2ccc(F)cc2)S1,0,0.18985148,16513 -77887,CSc1ccccc1C(=O)Nc1ccccc1C,0,0.25471,12075 -77906,Cc1cc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)no1,0,0.15558112,19043 -77912,CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.21858485,14465 -77916,Cc1nn(C(C)C(=O)NCc2ccco2)c(C)c1[N+](=O)[O-],0,0.1402203,20062 -77917,C=CCOc1c(Br)cc(CNn2cn[nH]c2=S)cc1OC,0,0.23765774,13174 -77924,O=C(COc1ccc(C(=S)N2CCOCC2)cc1)Nc1ccccc1C(F)(F)F,0,0.16838713,18076 -77959,COc1ccc(C2=NC(CO)(CO)CO2)cc1,0,0.19503473,16103 -77974,COC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,0,0.14821866,19532 -77981,COc1c(F)c(F)c(C(=O)Nc2c(C)cc(Br)cc2C)c(F)c1F,0,0.5109712,2855 -77982,CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl,0,0.19659925,15998 -77993,CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1,0,0.12981261,20761 -77999,CNC(=S)Nc1cccc(C(C)=O)c1,0,0.27674136,10804 -78001,CC(C)=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.36730102,6680 -78033,Clc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1,0,0.65317774,1076 -78077,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)N1CCCC1,0,0.27966917,10653 -78128,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.5077703,2911 -78129,CNC(=S)NCCCc1ccccc1,0,0.39419976,5685 -78143,N#CC1=C(S)N(c2ccc(F)cc2)C2(CCCCC2)NC1=O,0,0.35849795,6983 -78159,N/C(=N\OC(=O)c1cccs1)c1cccc(Br)c1,0,0.27741417,10764 -78183,COC(=O)c1ccccc1NC(=O)c1cnn2cccnc12,0,0.24254711,12870 -78203,CN1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1,0,0.13734941,20278 -78213,COc1cc(OC)c(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc1Cl,0,0.37256566,6468 -78257,COC(=O)c1cccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[nH]2)c1,0,0.113652706,21705 -78263,COc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.39463702,5676 -78298,O=C(NCCCCO)c1ccc2c3c(cccc13)CC2,0,0.3224688,8484 -78306,CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.357142,7019 -78318,COC(=O)c1cc(NC(C)=O)ccc1N1CCOCC1,0,0.15494384,19093 -78333,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCC1CCCO1,0,0.16231745,18536 -78334,CC(C)CNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.25975245,11763 -78352,Cc1ccc(Cl)cc1N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.32158932,8516 -78388,COC(=O)c1ccc(NC(=S)NCCc2ccc(OC)cc2)cc1,0,0.35054776,7257 -78390,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1,0,0.20834665,15183 -78407,CCN(CC)C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.38289934,6093 -78427,CCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)C(C)C)c2)cc1,0,0.21627504,14622 -78433,Cc1ccc(S(=O)(=O)N(c2ccc(Br)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.21962349,14388 -78450,CCOC(=O)c1ccc(NC(=S)N2CCCC(C(=O)OCC)C2)cc1,0,0.15055698,19380 -78463,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.13886374,20162 -78470,CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F,0,0.1274399,20918 -78477,COc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1,0,0.27683914,10796 -78502,N/C(=N\OC(=O)Cc1ccccc1)c1cccc(Br)c1,0,0.2603853,11727 -78519,O=[N+]([O-])c1cccc(C(=S)N2CCCC2)c1,0,0.24871849,12475 -78520,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccnc1,0,0.2551138,12051 -78541,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.14486833,19746 -78556,O=C(O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1,0,0.42973655,4664 -78565,CN1C(=O)C(=Cc2ccccc2OCc2ccc(C(=O)O)cc2)C(=O)N(C)C1=O,0,0.18379839,16952 -78569,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2c(C)c(Cl)ccc12,0,0.522762,2640 -78576,CCC(CC)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.21157737,14954 -78584,CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.2816506,10552 -78585,S=C(NCCN1CCCCC1)Nc1ccc(Br)cc1,1,0.3273809,8261 -78592,COc1cccc(C(=O)Nc2sc(C(C)C)cc2C(N)=O)c1OC,0,0.4112288,5170 -78618,CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1,0,0.24233095,12885 -78620,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(F)cc1,0,0.43313122,4567 -78623,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.28941283,10131 -78628,Cc1cc(=O)oc2ccc(OC(=O)CC(C)C)cc12,0,0.24910222,12452 -78630,CCOC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C,0,0.54109544,2372 -78662,Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1,0,0.46808168,3730 -78685,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.21058919,15033 -78688,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.23760198,13178 -78705,CC1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,0,0.23941217,13070 -78719,CN(C)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1,0,0.26949695,11216 -78724,CNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.31284305,8940 -78726,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1Cl,0,0.39067063,5796 -78735,CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1,0,0.14005965,20067 -78783,COc1ccc([N+](=O)[O-])cc1NC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.3018797,9464 -78797,Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1,0,0.36444998,6781 -78805,COc1ccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.30066362,9531 -78812,Cc1cccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCC(C)S2)n1,0,0.33959568,7734 -78813,COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc(OC)c1,0,0.55141103,2190 -78814,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.1855943,16823 -78817,CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccc(O)cc12,0,0.76333463,413 -78830,CCOc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.16914706,18006 -78836,CC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.30424428,9349 -78845,NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.40890408,5236 -78849,O=C(O)c1ccccc1C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.18775481,16675 -78879,CC(C)(C)NC(=O)CSCc1ccc(Br)cc1,0,0.12028275,21335 -78884,Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])c(Br)cc21,0,0.15057486,19379 -78917,Cc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1,0,0.37515846,6362 -78937,COc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1Cl,0,0.30503795,9311 -78946,CCOCCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1,0,0.3169984,8743 -78956,Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.3599677,6944 -78964,CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.22277081,14184 -78967,CCC(CC)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.06829404,23377 -79026,CCCCC(=O)NC1(C(F)(F)F)NC(=O)N(C)C1=O,0,0.2022922,15626 -79062,Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3CS(=O)(=O)CC32)cc1,0,0.3172391,8724 -79070,CC(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.17288573,17709 -79074,CC(C)OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.35182863,7211 -79081,CC(=O)c1cccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,1,0.1618874,18569 -79112,O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1,0,0.4122798,5145 -79115,CC(C)CC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccccc2)C1=O,0,0.2132075,14836 -79124,Cc1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1,0,0.22840434,13791 -79127,N#Cc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.259372,11784 -79158,COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1,0,0.24576871,12664 -79165,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,0,0.34956193,7293 -79175,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCC(=O)O)cc1,0,0.13334522,20542 -79177,COc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1OC,0,0.21765152,14532 -79178,CCOc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.27227604,11071 -79195,Cc1cccc(C(=O)Nc2cccc(Br)c2)c1[N+](=O)[O-],0,0.44474876,4259 -79209,Cc1ccc(-c2cc(C(F)F)nc(N3CCOCC3)n2)cc1,0,0.5301923,2531 -79218,O=C(NCCO)C(=O)c1c(-c2ccc(Cl)cc2)cc2ccccn12,0,0.45026472,4120 -79221,CNC(=S)Nc1ccc([N+](=O)[O-])cc1C,0,0.274641,10912 -79226,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccn1,0,0.40691918,5287 -79239,CCOC(=O)c1nc(NNC(C)=O)sc1C,0,0.21329923,14829 -79276,N=C1C(c2ccccc2)=C(O)CN1CCCO,0,0.23629315,13264 -79283,CCC(=O)Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.12736808,20923 -79286,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(F)cc2)C1=S,0,0.3011174,9505 -79288,COc1ccccc1NC(=O)CCC(=O)OCc1ccc(Br)cc1,0,0.13390283,20513 -79289,CC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F,0,0.21711561,14566 -79291,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1OC,0,0.38892412,5871 -79313,CCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.43541124,4504 -79330,COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.27090496,11146 -79351,O=S(=O)(Cc1ccccc1)Nc1ccc(Br)cn1,0,0.29209948,9983 -79359,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc12,0,0.7113386,682 -79365,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.224587,14055 -79375,CC(=O)c1c(C)nc(-c2cccc([N+](=O)[O-])c2)n1O,0,0.41735488,5004 -79394,COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Br)cc2)cc1,0,0.13247481,20613 -79415,Fc1cc(F)cc(NC(=S)NN2CCOCC2)c1,0,0.15147546,19330 -79451,Fc1cccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c1,0,0.20943816,15118 -79459,COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1,0,0.39604676,5627 -79498,CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,0,0.12169746,21251 -79505,CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1,0,0.25686496,11944 -79514,CCc1ccc(NC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.3598465,6946 -79520,Cc1cccc(OCC(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1,0,0.17330198,17683 -79529,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.44175738,4337 -79551,CC(C)NC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1,0,0.17516811,17568 -79552,COc1cc2[nH]c(=S)n(Cc3cccs3)c(=O)c2cc1OC,0,0.3218367,8509 -79562,COc1ccc(-c2nnc(SCC(=O)O)n2C)cc1OC,0,0.12712707,20933 -79568,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.09486684,22553 -79579,O=C(NCCCc1nc2ccccc2[nH]1)c1cccs1,0,0.36130968,6900 -79606,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1cccc(F)c1,0,0.24612536,12635 -79616,O=C(NCC1CCCO1)Nc1cc(Cl)cc(Cl)c1,0,0.15613528,18998 -79621,CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C(C)C)OC3,0,0.7236344,608 -79645,COc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1,0,0.290762,10058 -79646,COc1ccc(OC)c(NC(=O)C(C)Oc2ccc(Br)cc2)c1,0,0.22655386,13919 -79656,Cc1[nH]c2ccccc2c1CCNC(=O)CCC(=O)c1ccccc1,0,0.1629567,18489 -79659,O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.3627816,6838 -79677,COc1ccccc1C/C(N)=N/OC(=O)COc1cccc(C)c1C,0,0.33553353,7918 -79697,CN1CCN(NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.26888835,11246 -79734,CCN(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11257435,21767 -79775,CCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1,0,0.13485149,20447 -79790,COc1ccc(C)cc1NC(=S)Nc1ccccc1SC,0,0.416703,5027 -79793,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.28758466,10229 -79794,CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1,0,0.75897574,425 -79811,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.23600349,13285 -79834,CCNC(=S)NNC(=O)CC(C)C,0,0.21815819,14498 -79840,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,0,0.05177871,23648 -79880,O=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O,0,0.39167973,5765 -79887,COc1ccccc1NC(=O)Nc1ccccc1SC,0,0.2959543,9768 -79891,COc1cccc(Nc2ccc(-n3ccnc3)nn2)c1,0,0.25200745,12250 -79910,COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1,0,0.56218255,2041 -79942,COC(=O)c1ccccc1NC(=O)c1ccnn1C,0,0.15066588,19371 -79946,Cc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C,0,0.34522328,7479 -79952,O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccc(Br)cc1,0,0.27908134,10676 -79963,COc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.16079095,18661 -80025,Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1,0,0.2639953,11552 -80032,CCOC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.33785748,7819 -80037,COc1cccc(-n2cnc3sc(C)cc3c2=O)c1,0,0.5876648,1734 -80042,CCCNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.28002882,10639 -80051,CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(C)cc1,0,0.18906967,16562 -80069,CCCCCNC(=O)C1CC(=O)OC12CCCCC2,0,0.1765376,17467 -80073,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1,0,0.13320664,20554 -80078,CCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1,0,0.25340968,12170 -80089,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1,0,0.15616548,18994 -80094,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C1CCCO1,0,0.20314193,15554 -80099,CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1,0,0.3000856,9565 -80100,CCCCC(CC(O)COCC(C)C)C(=O)NN,0,0.2938671,9882 -80138,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.3065598,9231 -80171,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2cccs2)cc1,0,0.45343003,4023 -80215,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1C(=O)O)CC2,0,0.13259427,20604 -80218,COCCCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-],0,0.30600837,9260 -80241,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.12145429,21262 -80260,FC(F)(F)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.32124543,8535 -80278,CCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.4389341,4416 -80301,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.41367373,5101 -80303,Cc1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2415212,12945 -80343,CC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)nc1C,0,0.25728858,11923 -80344,S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1,0,0.1440182,19804 -80354,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(Cl)cc1Cl,0,0.473776,3595 -80355,COc1ccc(C)cc1NC(=S)NC(C)c1ccc(OC)c(OC)c1,0,0.43582156,4493 -80359,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.2901685,10092 -80377,Cc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.33638898,7881 -80385,COc1ccc(OC(C)C(=O)Nc2cccc(F)c2)cc1,0,0.19857745,15861 -80388,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1,0,0.28692782,10263 -80397,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)OCO2,0,0.37546623,6350 -80407,Cc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.33016843,8148 -80409,N#CNC(=Nc1ccccc1)SCc1ccc(C(=O)O)cc1,0,0.34541744,7466 -80410,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2c1,0,0.47905064,3486 -80420,COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,0,0.27339667,10999 -80456,COc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.42733106,4731 -80458,CC(=O)OCc1c(C)cc(C)c(/C=C(/C#N)C(N)=O)c1C,0,0.34774384,7354 -80460,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.13250099,20612 -80464,CC(Oc1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1,0,0.30049157,9539 -80465,CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)OC)N(CC(=O)OC)C2=S)cc1,0,0.45746017,3948 -80466,COc1ccc(CCN2C(=O)CN=C2Nc2ccc(F)cc2)cc1OC,0,0.32036695,8574 -80468,COc1ccccc1NC(=O)NCc1ccccc1F,0,0.18538481,16847 -80471,COc1ccccc1OCc1nc(C#N)c(NCCCn2ccnc2)o1,0,0.3567441,7037 -80485,COc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.36245233,6852 -80490,COc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.49443775,3176 -80491,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCc1ccccc1,0,0.22212389,14221 -80509,O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1cccnc1,0,0.66428703,982 -80517,COC(=O)N/N=C/c1ccc(/C=N/NC(=O)OC)cc1,0,0.4908187,3238 -80523,CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1,0,0.09643881,22504 -80528,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.32131356,8529 -80558,Cc1cc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)ccc1F,0,0.2617145,11658 -80583,CCCCC(CC(O)COCCC)c1n[nH]c(=S)n1-c1ccccc1,0,0.12050434,21315 -80584,CCOC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.31481326,8855 -80596,CCCN1C2CCCC1CC(NC(=S)NCCCOCC)C2,0,0.30398053,9368 -80628,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.20263322,15597 -80629,CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1,0,0.5948145,1659 -80642,CCOc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1,0,0.39773506,5571 -80654,CSCCC(NC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O)C(=O)O,0,0.10847591,21972 -80668,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1,0,0.39033732,5807 -80674,CC(=O)NC(=S)Nc1ccccc1N1CCCCC1,0,0.38146836,6137 -80678,Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.36522514,6754 -80686,COc1ccc(NC(=S)NCc2cccnc2)c(OC)c1,0,0.18729088,16707 -80691,CSc1ccccc1NC(=O)Nc1cccc(F)c1,0,0.2504084,12360 -80701,CC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,0,0.25736254,11917 -80713,COc1ccccc1OCCCC(=O)Nc1nccs1,0,0.2103875,15049 -80716,CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(C)cc1,0,0.35301346,7166 -80731,Cc1cc2nc(C3CCN(C(=S)NCCCOC(C)C)CC3)[nH]c2cc1C,0,0.27499616,10888 -80732,CC(C)c1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.32140777,8525 -80745,COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC,0,0.5224178,2648 -80746,COc1ccc(CC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1,0,0.17304164,17699 -80755,CC(=O)c1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1,0,0.22454636,14058 -80756,COCCNC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.21117537,14986 -80788,CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1C,0,0.25558713,12015 -80790,COc1ccc(S(N)(=O)=O)cc1C(N)=O,0,0.24682824,12596 -80797,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)O,0,0.0402558,23726 -80808,CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OC)C(=O)NC1=S,0,0.43421736,4539 -80813,Cc1ccc(C(=O)c2cc(C)sc2N)cc1,0,0.5128163,2814 -80817,O=C(Nc1ccc(Cl)cc1)Nc1cnccn1,0,0.30704167,9218 -80820,CCn1ccc(C(=O)N2CCOCC2)n1,0,0.1622764,18538 -80895,CCCN(CCC)C(=O)CC(c1ccccc1)C1CCOC(C)(C)C1,0,0.22821987,13806 -80906,O=C(NCCc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.21270062,14871 -80908,CCCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.20018896,15773 -80916,CN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)cc2)nc(N(C)C)n1,0,0.33533645,7929 -80917,CCOC(=O)C1=C(CNCc2ccc(F)cc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.39145863,5772 -80919,Nc1ccccc1SCC(=O)Nc1nccs1,0,0.21453401,14749 -80952,Cn1c(=S)[nH]c(=O)c2ncc(=O)[nH]c21,0,0.19722532,15956 -80963,Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1,0,0.36078632,6920 -81016,Fc1ccccc1-c1n[nH]c(=S)n1CC1CCCO1,0,0.16564576,18282 -81051,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.38850638,5889 -81061,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,0,0.17016166,17933 -81083,COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(O)cc2)C1=O,0,0.58484155,1768 -81093,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)c1,0,0.3211645,8540 -81104,O=C(Cc1ccccc1F)c1ccc(O)cc1O,0,0.3796879,6211 -81142,COc1ccc(-c2noc(CN(C)C3CCOCC3)n2)cc1,0,0.17136426,17824 -81245,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccoc3)C2)c1,0,0.1775048,17397 -81249,CCn1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)n1,0,0.8011833,265 -81260,COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2O)CC1,0,0.5310771,2517 -81271,CCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(C)C2,0,0.09740228,22462 -81279,CN(Cc1ccno1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.38824466,5897 -81301,COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1OC,0,0.1604507,18682 -81335,COCc1cccc(NC(=O)Cc2cccc3ccccc23)c1,0,0.3260697,8323 -81344,c1ccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)cc1,0,0.21258488,14880 -81386,COc1cccc(-n2cc(CN(C)Cc3nc(Cc4cccc(F)c4)no3)cn2)c1,0,0.26256135,11615 -81415,CCOC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)CC1,0,0.16193192,18563 -81422,CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)C1c1ccc(Cl)cc1,0,0.7429927,494 -81436,CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12,0,0.29744986,9694 -81437,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.15866813,18803 -81445,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccs4)cc3)CC2)cc1,1,0.450078,4123 -81467,N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)NCc1ccccc1,1,0.5613319,2054 -81473,COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc([N+](=O)[O-])c1O,0,0.22613797,13945 -81483,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccco1,0,0.4081655,5258 -81484,CSc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.3057618,9270 -81486,CCCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.3176642,8706 -81489,COC(=O)COc1cccc(NC(=O)c2cccc(C)c2)c1,0,0.23327255,13447 -81496,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12,0,0.28224218,10524 -81497,NS(=O)(=O)c1ccc(CCNC(=O)CSCc2ccccc2)cc1,0,0.07310998,23264 -81518,Cc1nc2cc(NS(=O)(=O)c3ccccc3F)ccc2s1,0,0.13719232,20289 -81536,Cc1ccc(SCCC(=O)Nc2cccnc2)cc1,0,0.22939816,13716 -81541,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.39132708,5776 -81551,CN(Cc1ccc(OCC(O)CN(C)Cc2ccccc2)cc1)Cc1nccn1C,0,0.40966812,5214 -81562,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c1C,0,0.3539896,7131 -81613,COc1cccc(CN2CCN(C3CSCCSC3)CC2CCO)c1,0,0.14045964,20042 -81622,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cc(OC)ccc2OC)CC1,1,0.30244222,9440 -81629,Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,0,0.33757877,7831 -81648,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C(F)(F)F)N3CCC[C@@]123,0,0.2536443,12148 -81714,Cc1c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cnn1C,0,0.31772873,8705 -81726,COc1ccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c(OC)c1,0,0.17261879,17732 -81754,COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cc2cccc(C)n2)o1,0,0.21949387,14398 -81770,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)sc1C,0,0.1519443,19303 -81784,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.093280226,22626 -81815,CCN(CCO)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.12523688,21044 -81818,Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCC(C)C)C(CCO)C1,0,0.17051584,17910 -81878,CCCn1cc(CN2CCC(Cc3cccc(F)c3)(C(=O)OCC)CC2)c(C)n1,0,0.2633495,11586 -81896,CC(=O)c1cccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)c1,0,0.26596692,11422 -81925,Cc1nc(CN(C)Cc2nc(Cc3ccccc3Cl)no2)cs1,0,0.2413104,12963 -81940,COc1cccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)c1,0,0.3594509,6957 -81953,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1,0,0.4903714,3249 -81959,Cc1ccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)cc1C,0,0.26507547,11485 -82020,COc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1,0,0.20191963,15658 -82028,CC(C)(C)c1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1,0,0.13826555,20200 -82033,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)Cc1nccn1C,0,0.475461,3562 -82053,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccccc2OC)CC1,0,0.3035279,9388 -82069,Cn1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cn1,0,0.11337104,21718 -82108,CCOc1cc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)ccc1OC,0,0.27199447,11084 -82138,COc1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1,0,0.17185135,17789 -82196,CSc1ccc(C(=O)C2CCCN(Cc3cccc4nccnc34)C2)cc1,0,0.26879326,11255 -82206,Cc1ccc(-n2cc(CNC(C)Cn3cncn3)c(-c3ccc(F)cc3)n2)cc1,0,0.42309448,4842 -82210,CCc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n(C)n1,0,0.2824468,10517 -82221,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)c(OC)c1,0,0.20104405,15715 -82227,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(OC)c3)C2)CC1,0,0.12432418,21095 -82237,Cc1cc(CN(C)Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)on1,0,0.38983983,5832 -82252,O=C(CCC1CCCN(Cc2cccc(Cl)c2)C1)NCc1ccccc1F,0,0.31778896,8699 -82264,COC(=O)c1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.15746273,18884 -82269,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(CC(O)CO)CC1,0,0.287401,10235 -82270,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccon2)CC1,0,0.23050956,13643 -82299,CCOC(=O)N1CCC(N2CCCC(CO)(Cc3cccc(Cl)c3)C2)CC1,0,0.24632125,12622 -82344,CCc1ccc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)cc1,0,0.48973396,3262 -82423,Clc1ccccc1Cc1noc(CN2CCCCC2CCc2ccccn2)n1,0,0.24573234,12667 -82439,CCCN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.14053881,20037 -82442,COc1c(C)cc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)cc1C,0,0.27643952,10818 -82485,COc1cccc(CC2(CO)CCCN(Cc3ccc4c(c3)OCCO4)C2)c1,0,0.32163286,8514 -82495,CCOc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)cc1,0,0.40397808,5381 -82584,CC(=O)c1cccc(CN2CCN(C(C)C)C(CCO)C2)c1,0,0.15683074,18930 -82608,Cn1cc(CN2CCN(Cc3ccccc3)CC2)c(-c2cccc(Cl)c2)n1,0,0.49944618,3073 -82619,CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2F)no1,0,0.27503583,10884 -82628,CC(C)CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.20040077,15761 -82634,CC(=O)c1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)cs1,0,0.2242362,14078 -82668,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3csnn3)C2)cc1C,0,0.2203493,14353 -82693,CC(C)=CCN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.19726609,15952 -82698,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3ccon3)C2)c1,0,0.11207253,21799 -82717,Cc1cc(CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)on1,0,0.47929657,3478 -82749,COc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1OC,0,0.25085938,12339 -82769,Cc1ccsc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.11085644,21852 -82825,CCCn1cc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c(C)n1,0,0.20564044,15375 -82908,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc(Cl)c3)C2)c1,0,0.16520397,18312 -82915,COc1ccc(C(=O)C2CCCN(Cc3ccon3)C2)c(OC)c1,0,0.12789565,20888 -82938,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC(CO)C1,0,0.25856096,11842 -82964,CCOC(=O)CC1CCCCN1Cc1nc(-c2ccc(F)c(OC)c2)oc1C,0,0.23690385,13223 -83027,OCC1(Cc2ccccc2)CCCN(Cc2c[nH]c3ccccc23)C1,0,0.40128577,5453 -83060,OCCC1CN(C2CSCCSC2)CCN1Cc1ccccc1,0,0.1749353,17582 -83102,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)CCc2ccccn2)C1,0,0.11512322,21620 -83129,COc1ccc(CC2(CO)CCN(Cc3c(C)nn(C(C)C)c3C)CC2)cc1,0,0.19066578,16455 -83138,Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3cccc(C)c3)n2)cc1,0,0.49260154,3198 -83163,CC(C)(O)C#Cc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1,0,0.36753657,6670 -83170,Cc1ccccc1-c1nc(CN(Cc2c(C)nn(C)c2C)C2CC2)c(C)o1,0,0.3519262,7206 -83198,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2OC)c(C)n1,0,0.36663184,6703 -83209,NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.13148633,20669 -83239,COc1ccc(-c2[nH]ncc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cc1,0,0.5153455,2761 -83256,COc1ccc(C(=O)C2CCCN(Cc3ccccn3)C2)c(OC)c1,0,0.15232958,19278 -83376,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccon2)C1,0,0.15023376,19406 -83402,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cn(C)c3ccccc23)C1,1,0.21098767,15002 -83424,CC(=O)Nc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1,0,0.31830966,8676 -83434,CCn1ccnc1CN(C)Cc1cn(C)nc1-c1ccccc1F,0,0.52682805,2577 -83472,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1,0,0.08772959,22851 -83474,CCCn1cc(CN2CCCC(C(=O)c3cccc(OC)c3)C2)c(C)n1,0,0.24065426,12998 -83504,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.28539345,10350 -83528,COc1cc(OC)cc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)c1,0,0.394802,5668 -83555,CC(C)=CCN1CCN(Cc2cccnc2)CC1CCO,0,0.20280498,15586 -83608,CC(C)c1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1,0,0.63894063,1182 -83609,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCc1ccccn1,0,0.11616004,21562 -83613,CCn1ncc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)c1C,0,0.22271924,14190 -83638,COc1ccc(CC2(CO)CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.25393888,12131 -83640,Cc1cc(C)n(CCNC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.09747575,22460 -83650,CCN(CCn1cccn1)C(=O)CCc1nnc(CCc2ccccc2OC)o1,0,0.1456333,19697 -83672,C=C(C)CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.0962426,22511 -83684,Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3cccc(C)c3)n2)cc1,0,0.552761,2166 -83706,CC(=O)N1CCC(N2CCCC(C(=O)c3cccc(Cl)c3)C2)CC1,0,0.13411058,20498 -83709,Cc1nn(C)c(C)c1CN(Cc1nc(-c2cc(F)ccc2F)oc1C)C1CC1,0,0.25729007,11922 -83739,COc1cccc(CC2(CO)CCCN(Cc3cn(C)c4ccccc34)C2)c1,0,0.29700923,9720 -83832,C#CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.21030866,15056 -83865,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.19161613,16371 -83872,COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(OC)c1O,0,0.71446264,664 -83897,COc1ccc(C)cc1S(=O)(=O)N1CCOCC1,0,0.21239914,14892 -83901,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2)cc1OC,0,0.1999668,15787 -83902,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl,0,0.46979895,3685 -83914,CCSc1nc2ccccc2n1CC(=O)O,0,0.17096822,17863 -83918,Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1,0,0.4694969,3695 -83941,CC(C)c1c(O)nc(SCCOc2ccc(Cl)cc2)[nH]c1=O,0,0.2509784,12326 -83942,O=C(Nc1ccccn1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5001255,3058 -83947,O=c1c2c(nc3cc(-c4cccc(Cl)c4)[nH]n13)CCCC2,0,0.5192538,2705 -83957,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.48106524,3435 -83971,O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)ccc1Cl,0,0.15607655,19003 -83973,Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1,0,0.27797753,10739 -83975,CCOc1ccc(OCC)c(S(=O)(=O)N2CCOCC2)c1,0,0.1320184,20638 -83991,CCN(CC)N=Nc1ccc(S(N)(=O)=O)cc1,0,0.3469455,7391 -83997,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.17493276,17583 -84008,Oc1ccc(NC(=S)Nc2ccc(O)cc2)cc1,0,0.41869968,4968 -84013,COc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.67506343,905 -84014,CCCc1nnc(SCC(=O)O)n1CC,0,0.08786789,22846 -84046,Oc1c(Br)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,0,0.6575199,1039 -84059,C=CCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.32496926,8364 -84064,CCOCCc1c(O)nc(SCC)[nH]c1=O,0,0.19537184,16078 -84073,CCCC(CCC(=O)Nc1nccs1)C(=O)O,0,0.16846238,18071 -84080,CNC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12059187,21309 -84085,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC,0,0.47173008,3644 -84121,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCCCO,0,0.20071656,15745 -84131,NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.3161931,8777 -84137,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.36595666,6729 -84154,CCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1,0,0.28033164,10622 -84179,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.220702,14329 -84183,COc1ccc(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.562307,2039 -84187,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.2160934,14639 -84195,Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1,0,0.41623297,5039 -84215,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1,0,0.25658825,11971 -84223,CCOc1ccc(NC(=S)N(C)C)cc1,0,0.33241904,8059 -84240,O=[N+]([O-])c1cccc(-c2cn3ccccc3n2)c1,0,0.46139944,3858 -84246,CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1,0,0.21221195,14904 -84256,CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1,0,0.18459053,16900 -84257,CCCCCc1ccc(-c2ccc(OC)cc2)nc1,0,0.41362303,5104 -84282,Cc1cc(C)nc(SCC(=O)NN)n1,0,0.28860652,10173 -84286,O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1,0,0.39603898,5628 -84293,C=CCN(C)NC(=O)Nc1ccccc1,0,0.25176618,12271 -84305,COc1cccc(C(=O)NC2CCCC2)c1,0,0.23690479,13221 -84327,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.26550496,11455 -84329,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.12101415,21285 -84362,CS(=O)(=O)NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.18970162,16523 -84380,Cc1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1,0,0.37493014,6373 -84382,O=C(O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.07016018,23331 -84401,Oc1cccc(C(=S)N2CCCCC2)c1,0,0.25217474,12234 -84408,C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20119634,15707 -84427,COCC(=O)NC1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1,0,0.064547986,23467 -84436,Cc1nn(C(C)C(=O)O)c(=O)c2ccccc12,0,0.100594975,22316 -84460,CCC(C)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.17076786,17889 -84469,O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.036399048,23740 -84474,COc1ccc(C=Nc2ccc3[nH]ncc3c2)c(O)c1,0,0.7243521,601 -84479,Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)c(C)c1,0,0.30057114,9535 -84496,O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F,0,0.060913086,23538 -84500,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc2ccccc2c1,0,0.5422538,2344 -84507,CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.34084463,7685 -84520,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O,0,0.8384568,175 -84523,CS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.17416275,17635 -84526,O=S(=O)(c1cc(Cl)ccc1Cl)n1ccnc1,0,0.32751316,8255 -84533,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1,0,0.2481797,12510 -84568,Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1,0,0.1894882,16535 -84584,CC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O,0,0.2458406,12662 -84593,COCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.1684708,18069 -84595,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.22589628,13970 -84597,CC(C)(SC(=S)N1CCCCCC1)C(=O)O,0,0.243016,12839 -84616,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.3892244,5861 -84617,NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.5308317,2520 -84625,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15304479,19233 -84628,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.1029782,22217 -84641,O=C(O)C1CC=CCC1C(=O)Nc1cccnc1,0,0.13961773,20092 -84657,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.2733732,11002 -84659,COCCCNS(=O)(=O)c1ccc(C)cc1,0,0.25517544,12046 -84684,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.16223569,18539 -84687,Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc12,0,0.51065546,2865 -84691,Cc1cccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)c1,0,0.117021844,21515 -84693,CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1,0,0.14927188,19468 -84782,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1606323,18672 -84786,CCOc1ccc(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)cc1,0,0.19407454,16175 -84787,COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2ccc(O)c(OC)c2)cc1,0,0.6304874,1258 -84789,CCCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14869511,19498 -84804,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.27124277,11127 -84812,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.21633048,14620 -84826,COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)=O)cc1OC,0,0.4671998,3752 -84831,CCN(CC)S(=O)(=O)c1ccc(N)cc1,0,0.24975553,12408 -84850,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1,0,0.1767243,17451 -84860,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.14137208,19982 -84867,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(C)C)cc2c1,0,0.5824348,1805 -84871,O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.13115829,20693 -84872,CCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2ccccc21,0,0.19182546,16355 -84884,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.22065167,14330 -84923,Cn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.427236,4736 -84934,CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.08668455,22886 -84943,CCOC(=O)Cc1c(C)nc(N)[nH]c1=O,0,0.17946577,17251 -84961,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.16649948,18214 -84981,CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(F)c1,0,0.1537788,19181 -84989,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(F)cc1,0,0.10785473,21995 -84994,CN(C)C(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl,0,0.34113625,7672 -84995,CCCCN(CCCC)NC(=O)c1ccccc1,0,0.29824856,9647 -85004,Cn1cnc([N+](=O)[O-])c1SCC(O)CCl,0,0.7577454,436 -85005,O=c1oc2ccccc2c(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.630938,1254 -85010,CC(=O)/C=C1/C(=O)Nc2ccccc21,0,0.47716242,3529 -85051,CCCCCCC1CCC(C(=O)N2CCOCC2)CC1,0,0.22745684,13852 -85056,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1,0,0.14458728,19766 -85062,COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1,0,0.29528484,9809 -85068,Cc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.20533727,15399 -85095,CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C,0,0.46492407,3795 -85140,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.19988936,15790 -85146,CNCCCNC(=O)c1ccc(/C=N/O)nc1,0,0.34291884,7589 -85161,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc([N+](=O)[O-])cc3)(C2)C1,0,0.17203799,17774 -85166,COc1ccccc1-c1nnc(SC(C)C(=O)O)n1-c1ccccc1,0,0.43384224,4546 -85174,O=C(c1ccco1)N1CCc2ccccc21,0,0.23761651,13177 -85182,c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.23331968,13446 -85186,CCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,0,0.46956712,3691 -85188,CC(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.2840984,10433 -85191,O=C(O)Cn1c(=S)sc2ccccc21,0,0.19738369,15945 -85208,c1ccc(NC2=Nc3cccc4cccc2c34)cc1,0,0.67333966,918 -85223,Cc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)c(Br)c1,0,0.3210948,8542 -85274,CC(=O)Nc1ccc2sc(C)nc2c1,0,0.19532609,16081 -85284,Cc1sc2ncn(Cc3ccccc3F)c(=O)c2c1C,0,0.45927045,3905 -85297,O=C(NCCc1ccccc1)c1c(F)cccc1F,0,0.24914223,12449 -85303,CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-],0,0.6284534,1277 -85306,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.110285915,21886 -85312,CCN1C(=O)CC(C(=O)OC)=C1C,0,0.08689588,22880 -85317,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc(F)c(Cl)c1,0,0.2149385,14715 -85332,COC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1,0,0.3580832,6997 -85346,COCCCN1C(=O)CC(C(=O)OC)=C1C,0,0.09861211,22411 -85385,c1ccc(-n2cnc3ccccc32)cc1,0,0.39522678,5649 -85416,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc(F)c(Cl)c2)c1,0,0.17597292,17506 -85420,O=c1[nH]c2ccc(S(=O)(=O)NCCO)cc2[nH]1,0,0.120427795,21321 -85428,COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1O,0,0.5034221,2984 -85453,CC1(C)Cc2ccccc2C(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1,0,0.65763783,1038 -85458,Cc1cccc(C)c1OCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.18831167,16621 -85461,Cc1nonc1C(=O)N/N=C/c1ccccc1,0,0.382401,6111 -85466,Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)CC2C,0,0.47418898,3585 -85471,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1,0,0.13109936,20699 -85474,O=C1C(C=Nc2ccc(F)cc2)=C(O)c2ccccc21,0,0.7358092,540 -85481,COc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1,0,0.3085829,9142 -85482,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.21833289,14485 -85485,COc1ccc(C)cc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.3582634,6992 -85500,Cc1cc(C(=O)NCCC2=CCCCC2)ccc1[N+](=O)[O-],0,0.23151518,13575 -85511,O=C(NCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl,0,0.3852404,5997 -85590,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.46930325,3701 -85607,CC(=O)NC1=NN(C(C)=O)C(c2ccc(F)cc2)S1,0,0.17197382,17778 -85612,CN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.3186787,8657 -85623,O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccccc1,0,0.2657799,11438 -85632,C=CCSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.51684767,2744 -85648,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1,0,0.22056891,14336 -85652,COc1ccccc1Nc1nc(-c2ccccc2O)nc2ccccc12,0,0.7321214,557 -85659,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,0,0.35767898,7005 -85685,CC(N=C1NC(C)(C)Cc2ccccc21)C(=O)O,0,0.30400708,9365 -85703,CCCOCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.1318124,20655 -85734,COC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.20753172,15235 -85738,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N(CCO)CCO)c1ccco1,0,0.1082041,21987 -85757,COc1cc(/C=N/NC2=NC(C)(C)Cc3ccccc32)cc(OC)c1OC,0,0.8507321,149 -85758,CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1,0,0.48361567,3396 -85764,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1,0,0.3011932,9499 -85770,CCN(CC)C(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.25503448,12053 -85779,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.3296154,8169 -85786,Cn1c(/C(C#N)=C/c2ccncc2)nc2ccccc21,1,0.58209056,1813 -85796,CCOC(=O)C(=O)Nc1nccs1,0,0.28418368,10427 -85869,Cc1ccc(N2C(=O)CC(Cc3cccc(C)c3)C2=O)cc1,0,0.2462429,12627 -85874,Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.69642574,773 -85880,COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.1801314,17206 -85896,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21,0,0.36371842,6804 -85918,COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12,0,0.5588362,2084 -85956,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.30026704,9553 -85958,CCOc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,0,0.13865826,20174 -85960,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.25207227,12245 -85998,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.114700876,21651 -86003,NC(=O)CSc1nc2ccccc2nc1SCC(N)=O,0,0.28082767,10595 -86028,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.15041375,19393 -86032,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.21976925,14382 -86064,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C(F)(F)F)c1,0,0.16086486,18655 -86077,Cc1[nH]nc(N)c1-c1ccccc1,0,0.3461019,7427 -86092,CCOC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.22502397,14028 -86096,Cc1oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2c1C(=O)c1ccc(Br)cc1,0,0.7424046,498 -86117,CC(=O)c1cccc(NC(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)c1,0,0.18820165,16627 -86167,Cc1ccc(CC2CC(=O)N(c3nc4ccccc4s3)C2=O)cc1,0,0.2991374,9608 -86173,CCOC(=O)N1CCN(C(=O)c2ccc(OC)cc2)CC1,0,0.23340605,13439 -86175,CCCn1c(C(C)C)n[nH]c1=S,0,0.14872742,19495 -86220,Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.51080996,2860 -86223,O=C1N=c2ccccc2=C1c1sc(Nc2ccc(O)cc2)nc1O,0,0.7580154,433 -86236,COCCCNC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.28419608,10426 -86251,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,0,0.25499508,12057 -86252,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.09926564,22382 -86256,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccccc1,0,0.118140034,21451 -86268,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1,0,0.10538279,22115 -86300,Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.10962481,21907 -86305,Cc1[nH]c2ccc(Cl)cc2c(=O)c1CN1CCCC1,0,0.4539461,4010 -86314,CCc1c(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]c1=O,0,0.15367708,19194 -86318,NS(=O)(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.20948355,15115 -86326,Cc1cc(F)ccc1NC(=O)c1cnccn1,0,0.314251,8881 -86339,COc1ccc(N)cc1-n1c(C)ccc1C,1,0.39484313,5664 -86344,COc1ccc(-n2nc(C)cc2N)cc1,0,0.07543597,23224 -86348,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1,0,0.18027721,17197 -86365,Nc1cccc(-n2cccc2)c1,0,0.38937443,5852 -86366,COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)o2)cc1,0,0.19859259,15859 -86367,COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)cc(OC)c1OC,0,0.5472465,2275 -86371,COc1ccc(-c2noc(-c3ccoc3C)n2)cc1OC,0,0.55258876,2170 -86375,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.09514648,22544 -86377,COc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.25188926,12265 -86379,CCC(COC(=O)Nc1ccccc1)NC(=O)OC(C)C,0,0.15507737,19086 -86380,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.105870984,22089 -86388,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1C,0,0.25363395,12150 -86391,CCc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.2661096,11415 -86400,O=C(Nc1nccs1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.45803806,3936 -86433,COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)C)CC2)cc1,0,0.26359326,11572 -86434,NC(=O)COc1ccc(-n2cnnn2)cc1,0,0.15648209,18967 -86452,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,0,0.2943434,9857 -86453,Cc1cc(C)c2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.22054599,14342 -86459,CCCc1nnc(NC(=O)OCC)s1,0,0.24205495,12907 -86463,Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1,0,0.3091355,9116 -86484,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1O,0,0.28526166,10359 -86487,O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1ccccc1[N+](=O)[O-],0,0.40008375,5497 -86495,O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1,0,0.091134295,22720 -86507,COc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1,0,0.43562168,4497 -86512,CCn1c(C)nc2cc(S(N)(=O)=O)ccc21,0,0.3172827,8722 -86516,O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.20487803,15440 -86564,Cn1cc(C(=O)CCl)c2ccccc21,0,0.8232739,203 -86579,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,0,0.390296,5809 -86593,CC(=O)NCCc1nc2ccccc2n1CCOc1ccccc1C,0,0.38220075,6118 -86618,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.10125058,22285 -86664,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.50700593,2928 -86668,Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)s1,0,0.4201003,4925 -86675,CCN1CCN(C(=O)NCc2ccccc2)CC1,0,0.23549227,13316 -86676,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,0,0.12631108,20987 -86699,CCNc1nc(NCC)nc(N(C#N)C(C)C)n1,0,0.3285354,8212 -86700,CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1,0,0.32245702,8486 -86701,Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1,1,0.76109034,421 -86714,COc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.13044363,20740 -86732,CC(=O)c1c(C)nc2ccc(C)cc2c1-c1ccccc1,0,0.7015801,736 -86737,CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,0,0.1877877,16669 -86743,O=C(NCCCn1ccnc1)C(=O)Nc1ccccc1,0,0.21978113,14380 -86753,CCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13564692,20392 -86776,O=[N+]([O-])c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.4090196,5232 -86779,COP(=O)(OC)C(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.32116574,8539 -86809,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.051026728,23655 -86811,CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.22113314,14288 -86822,Cc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.3670935,6687 -86823,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1C,0,0.35488302,7103 -86833,O=C(Cc1c(F)cccc1Cl)NCCN1CCOCC1,0,0.11377758,21695 -86841,COc1ccc(CC(=O)NC(C)C2COc3ccccc3O2)cc1OC,0,0.2714669,11113 -86843,N#CCSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.47991955,3458 -86849,CCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.23549138,13317 -86853,CCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1,0,0.37534362,6355 -86870,COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1,0,0.34623986,7421 -86872,CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C,0,0.34586123,7439 -86876,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.09724176,22470 -86936,OCCNCC12CC3CC(CC(C3)C1)C2,0,0.27589133,10841 -86955,O=C(c1ccccc1Br)N1CCC(c2nc3ccccc3s2)CC1,0,0.47135177,3658 -86968,COc1ccccc1NC(=O)Nc1cccnc1,0,0.20771943,15225 -86971,CN(C)c1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.09239908,22667 -86981,COc1ccc2oc3c(c2c1)NC(=O)CN=C3c1ccccc1,0,0.7541591,454 -86990,COc1ccc(OC)c(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)c1,0,0.6228704,1330 -87001,COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)cc1,0,0.423988,4813 -87006,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1,0,0.25278908,12204 -87017,CC(=O)c1sc(NC(=O)CCCOc2ccccc2C)nc1C,0,0.34362456,7551 -87029,CCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1,0,0.21475899,14733 -87049,NNC(=O)CNc1cccc(Cl)c1,0,0.30408254,9361 -87072,CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.22498782,14030 -87080,COc1ccc(N2CCN(C(=S)Nc3ccc(C)cc3)CC2)cc1,0,0.3727148,6459 -87086,CCn1c(COc2ccc(C)cc2)nc2ccccc21,0,0.45578867,3985 -87089,Cc1ccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)cc1,0,0.32406417,8409 -87137,NC(N)=Nc1nc(-c2ccccc2)c2ccccc2n1,0,0.64683664,1116 -87141,CCCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1,0,0.16192123,18566 -87156,CC(C)C(=O)NNC(=O)CSc1nnnn1C(C)C,0,0.109365,21919 -87158,COC(=O)CSc1nc(C)c2c(n1)CCCC2,0,0.24049914,13004 -87163,COCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.09220642,22679 -87194,COC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O,0,0.18553829,16828 -87210,COc1ccccc1NCC(=O)n1nc(C)cc1C,0,0.1893109,16550 -87213,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.074718505,23236 -87216,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)c1,0,0.5868377,1743 -87223,Clc1nc(Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0,0.6737686,915 -87230,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC,0,0.21128538,14980 -87259,COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC,0,0.33001184,8156 -87288,COc1ccccc1NC(=O)CCSc1nnc(-c2ccco2)o1,0,0.115581274,21594 -87291,Cc1ccc2c(c1)N/C(=C(/C(Sc1ccccc1)=C(Cl)Cl)[N+](=O)[O-])N2,0,0.6089471,1484 -87293,CCOc1ccc2[nH]c(SCC(=O)OC)c([N+](=O)[O-])c2c1,0,0.38504344,6007 -87299,Cc1cc(C)n(-c2ccccc2[N+](=O)[O-])n1,0,0.19542119,16073 -87304,CCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,0,0.4454794,4236 -87325,CCOc1ccccc1C(C(=O)NCCOC)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.16305633,18483 -87334,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.39640665,5616 -87338,COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)NCCO)cc1,0,0.41348,5109 -87356,O=C(COc1ccccc1)NCCSCc1ccccc1Cl,0,0.14316672,19866 -87365,Cc1cc(N2C(=O)C3C4CCC(C4)C3C2=O)no1,0,0.17558143,17534 -87369,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.08605212,22908 -87403,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc(Cl)cc1,0,0.24931379,12438 -87416,C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.13776018,20243 -87425,NC(=O)CCC1NC(=S)N(Cc2ccccc2)C1=O,0,0.1268345,20953 -87453,COc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.074428074,23243 -87466,Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C,0,0.44724786,4207 -87476,O=C(COc1ccccc1)Nc1ccncc1,0,0.22083518,14313 -87515,Cc1cn(-c2ccccc2)c(C)c1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.706123,708 -87518,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)Cc1ccccc1,0,0.6420542,1150 -87534,CC(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,0,0.37314835,6444 -87538,COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1,0,0.6631464,990 -87572,CCOC(=O)N1c2ccccc2Sc2ccccc21,0,0.36242956,6855 -87584,CN(C)CCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.2798024,10648 -87597,COc1cccc(C(=O)N2CCn3c2nc2ccccc23)c1,0,0.27755633,10761 -87610,CN(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12,0,0.6444878,1126 -87617,O=C(CCc1ccccc1)NNC(=O)c1ccccc1F,0,0.20888124,15154 -87622,Cc1ccnc(NC(=O)CCCOc2ccccc2)c1,0,0.25391296,12133 -87637,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.39928374,5519 -87652,CCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12,0,0.31796205,8694 -87669,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12,0,0.3548761,7104 -87675,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.07144363,23301 -87713,O=c1oc(-c2cccs2)nc2ccc(Cl)cc12,0,0.43197095,4599 -87727,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2C)c1C,0,0.34295794,7588 -87732,COC(C(=O)NCc1ccc(C)cc1)c1ccccc1,0,0.23031443,13657 -87734,CCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CC,0,0.16223149,18540 -87746,Brc1ccc(C2=Nc3ccccc3C(c3ccncc3)=NN2)cc1,0,0.72083074,622 -87758,COc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1,0,0.3230054,8452 -87781,Nc1ccccc1C(=O)Nc1nccs1,0,0.38080359,6161 -87811,CC(C)(C)NC(=O)CCCCCCCC(=O)NC(C)(C)C,0,0.24323712,12821 -87835,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.24023119,13024 -87845,Cn1c(=O)n(Cc2ccccc2Br)c2ccccc21,0,0.40126213,5455 -87857,CSc1ccc(/C=N\NC(=O)CC(=O)NC(C)C)cc1,0,0.16365625,18433 -87863,COc1cc([N+](=O)[O-])cc2cc(C(=O)NC(C)(C)C)c(=O)oc12,0,0.4285044,4698 -87877,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC(C)C,0,0.19543663,16072 -87922,COc1ccc(-c2csc3nc(-c4ccccc4)oc(=O)c23)cc1OC,0,0.7206438,624 -87927,Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1,0,0.1573538,18897 -87929,NC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.20256595,15603 -87952,COCCNC(=O)CC(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.1309772,20707 -87959,COc1ccc(N2CC(C(=O)N/N=C/c3ccc(C)cc3)CC2=O)cc1,1,0.43905342,4412 -87963,Cc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1,0,0.422018,4878 -87972,O=[N+]([O-])c1ccc(NC(=S)NCc2ccncc2)cc1,0,0.27255395,11050 -87975,CCc1nnc(NC(=O)Cc2cccs2)s1,0,0.16222239,18541 -88003,CC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1,0,0.42996666,4659 -88032,COc1ccc([N+](=O)[O-])cc1-n1cnnn1,0,0.27112848,11137 -88065,CCCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.32819247,8228 -88075,CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.43167007,4612 -88079,Cc1c(NC(N)=O)c(=O)n(-c2ccccc2)n1C,0,0.12909135,20812 -88080,CCc1cc2cc(OC)ccc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.26613143,11411 -88098,O=C(Nc1cccc(F)c1)c1ccco1,0,0.23672804,13235 -88129,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.14137861,19981 -88132,CC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,1,0.7869228,310 -88149,CCOC(=O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.394392,5682 -88164,COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1OC,0,0.38096505,6152 -88170,O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Cl,0,0.2509745,12327 -88183,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.41980827,4938 -88191,COc1ccc2nc(C)c(C(N)=O)cc2c1,0,0.47950536,3471 -88194,Cn1c(=O)n(Cc2ccc(Br)cc2)c2ccccc21,0,0.4341739,4540 -88223,CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.29404074,9873 -88243,O=[N+]([O-])/C=C1/CCCCCN1,0,0.43093896,4631 -88254,COc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.41361636,5105 -88258,Cc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1,0,0.31927317,8626 -88265,CC(C)CCOc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.13660882,20341 -88274,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1,0,0.15719186,18906 -88296,COc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1,0,0.42867205,4688 -88304,O=c1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1,0,0.242737,12858 -88314,Cc1ccc(NCc2nnc(SCC(N)=O)o2)c(C)c1,0,0.09846991,22419 -88338,CC1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,0,0.27328753,11011 -88343,Cc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1,0,0.54659665,2283 -88348,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)Cc1ccccc1,0,0.16751495,18147 -88358,COc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1,0,0.48417506,3381 -88379,CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1,0,0.1269975,20936 -88397,COc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1,0,0.26599488,11419 -88406,O=C(CCCCCCC(=O)c1ccccc1)c1ccccc1,0,0.35359702,7139 -88418,CC(Oc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.19498812,16109 -88425,Cc1cc(C)cc(OCC(=O)Nc2cc(C)on2)c1,0,0.22848113,13790 -88438,O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.13294677,20575 -88459,CCOc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.28733787,10238 -88460,CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1,0,0.62003046,1366 -88485,Cc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1,0,0.4169177,5020 -88486,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.3980498,5562 -88491,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.2737434,10972 -88507,CC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,1,0.20367722,15513 -88516,CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C,1,0.42218235,4874 -88532,Cc1ccnc(Sc2ccc([N+](=O)[O-])cn2)n1,0,0.38317212,6083 -88542,CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C,0,0.21369457,14805 -88599,COC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C,0,0.4201458,4920 -88605,CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(OC)c1,0,0.33059308,8133 -88622,C=CCOc1c(Br)cc(/C=C2/NC(=S)N(C(C)=O)C2=O)cc1OC,0,0.60484755,1530 -88629,COc1ccc(N2CC(C(=O)N/N=C/c3cccs3)CC2=O)cc1,0,0.34749505,7364 -88647,Cc1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.24814849,12511 -88685,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.1506307,19374 -88715,Cc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.2317545,13556 -88722,O=C(Cc1ccc(Cl)cc1)Nc1ccncc1,0,0.30446014,9339 -88735,Cc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C,0,0.3757471,6342 -88748,NC(=O)CCN1CCCCC1,0,0.2007147,15746 -88793,CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1,0,0.49537927,3154 -88830,Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.12777793,20898 -88832,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.15410192,19158 -88836,Cc1cc(C)cc(NC(=O)CCN2CCCC2)c1,0,0.15960002,18739 -88837,COc1ccc2nc(NC(=O)NC3CCCCC3)sc2c1,0,0.3509926,7241 -88838,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3O,0,0.30548656,9287 -88853,COC(=O)C(=O)N1CC2(C)CNCC(C)(C1)C2=O,0,0.13670646,20336 -88857,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,0,0.5885734,1722 -88868,O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.12942795,20795 -88886,CCCOc1ccccc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.2917549,10004 -88908,c1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1,0,0.54880303,2241 -88912,CCCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.18015732,17203 -88921,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccc(Cl)cc1,0,0.3382259,7802 -88931,O=C(Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.14643963,19642 -88935,O=C(CCc1c[nH]c2ccccc12)NCc1ccco1,0,0.2895388,10126 -88940,O=C(NC(=S)NCc1ccco1)c1ccccc1,0,0.43146154,4617 -88963,COc1cccc(C2=NN(C(=O)c3ccc(C)o3)C(O)(C(F)(F)F)C2)c1,0,0.5519828,2179 -88977,S=C(Nc1ccccc1)Nc1ccc(Cl)cn1,0,0.43318453,4563 -88981,Cc1cc(C)nc(SCc2ccc(F)cc2)n1,0,0.2978082,9673 -88996,Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Br,0,0.4963651,3137 -89020,Cc1ccc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C)cc1,1,0.72572017,596 -89042,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(N)C1=O,0,0.30751082,9201 -89046,NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,0,0.17058389,17901 -89060,C=CCn1c(C(CCCC)CC(O)COCC(C)C)n[nH]c1=S,0,0.17162454,17807 -89071,Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1CCN(c2ccccn2)CC1,0,0.2278321,13828 -89074,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(C(C)C)C(C)C)c1,0,0.089415364,22789 -89077,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)c(C)c1,0,0.22318001,14152 -89093,CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-],0,0.6651384,971 -89099,CCCCC(CC(O)COCCC)C(=O)NN,0,0.25249577,12219 -89100,CCc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.2773621,10766 -89116,O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl,0,0.4452745,4244 -89118,Cc1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.22769386,13838 -89153,O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12,0,0.735312,542 -89158,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC(C)(C)C,0,0.15029438,19403 -89180,Cc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1C,0,0.17060788,17897 -89187,CCN1CCN(c2ccc(NC(C)=O)cc2Cl)CC1,0,0.3080325,9175 -89250,CC(OC(=O)c1cc2sccc2n1C)C(=O)NC(C)(C)C,0,0.10872648,21956 -89277,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.06283554,23496 -89280,CC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.09229244,22672 -89281,Cc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1,0,0.29271764,9936 -89288,CCOC(=O)N/N=C\c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.6933677,788 -89290,CCNc1nc(NC(C)C)nc(NC(C)(C)C)n1,0,0.22442207,14070 -89300,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.14157087,19964 -89322,O=C(CN1CCCC1)Nc1ccc(F)cc1,0,0.14841901,19516 -89357,COc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1,0,0.23513377,13344 -89363,CCSc1ccccc1C(=O)NCc1cccnc1,0,0.17241174,17751 -89374,COCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1,0,0.14484413,19748 -89389,Cc1c(CN2CCCCC2)c(O)n(CCO)c(=O)c1C#N,0,0.25981298,11759 -89399,O=C1CCC([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N1,0,0.16630907,18227 -89421,COc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1,0,0.5160705,2753 -89449,NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.26253515,11617 -89457,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,0,0.18349403,16981 -89469,NC(N)=NC1=NC(=O)C(Cc2ccccc2)S1,0,0.29235104,9963 -89471,Fc1cnc(N2CCOCC2)nc1N1CCOCC1,0,0.20658351,15311 -89505,COCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.30572477,9274 -89509,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccccn1,0,0.2739957,10949 -89514,Cc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.63398165,1218 -89519,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(C)cc2)cc1,0,0.23583564,13300 -89525,O=C(NCCO)c1nsnc1NCCCl,0,0.5044379,2966 -89561,COc1ccc(NC(=S)NC2CC3CCCC(C2)N3C2CC2)cc1,0,0.4563495,3973 -89574,O=C(c1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.4899122,3259 -89638,CC(NC(=O)c1cn(C(C)c2ccccc2F)nn1)c1ccncc1,0,0.21339747,14821 -89671,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccco1,0,0.1935504,16214 -89682,Cc1ccc(N2C(=O)C3C(C2=O)N2CCCN2C3c2ccccc2)cc1C,0,0.19317773,16249 -89696,CC(=O)c1ccc(Nc2ccc(-c3ccccc3C)nn2)cc1,0,0.42860347,4692 -89700,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.16617979,18242 -89701,CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.29150772,10023 -89703,CCOc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,0,0.60487497,1529 -89751,CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1OC(C)=O)C2=O,0,0.501756,3022 -89756,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CCC(C)C)C(=O)CCC(=O)Nc1cc(C)on1,0,0.1668682,18186 -89764,CCCCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.11732487,21499 -89788,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.5801201,1842 -89794,Cc1cc(C)n2c(SCC(C)C)nnc2n1,0,0.12534375,21040 -89804,NC(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.16372418,18424 -89823,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1,0,0.10014166,22340 -89830,Fc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.40530786,5333 -89859,CC(=O)Nc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1,0,0.52434516,2617 -89860,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2CCOC)s1,0,0.2708502,11153 -89876,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)OC,0,0.35157743,7222 -89899,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,0,0.13619347,20357 -89920,O=C(Nc1ccc(Cl)cn1)c1ccc([N+](=O)[O-])o1,1,0.9143499,44 -89931,C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)C(=O)N1CCCCC1,0,0.20018339,15774 -89950,CCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.101471804,22271 -89961,COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1,0,0.1886704,16588 -89981,COc1ccc(CCNC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.29615137,9754 -89982,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.15464246,19114 -89990,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1,0,0.28525952,10360 -89994,Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1,0,0.3102767,9060 -90022,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.19538087,16076 -90034,COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccco2)n1,0,0.31633735,8772 -90045,Cc1cc([N+](=O)[O-])cc2c1NC(c1ccccn1)C1CC=CC21,0,0.7306297,568 -90046,COc1cccc(/C=N/NC(=O)C(C)Sc2ccccc2)c1,0,0.46792707,3737 -90052,CC(Oc1ccccc1)C(=O)Nc1nnc(C2CCCCC2)s1,0,0.14174509,19951 -90063,Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1,0,0.18399471,16941 -90072,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.3185292,8665 -90088,Cc1n[nH]c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.40227297,5435 -90093,O=C1CC(C2CCCO2)C(=O)N1c1ccc(Cl)c(Cl)c1,0,0.17430726,17624 -90098,Cc1cc(C=O)c(C)n1C1CC1,0,0.2814314,10568 -90099,Clc1nc(Cl)nc(NCCC2=CCCCC2)n1,0,0.3445318,7508 -90102,CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCOCC1,0,0.13045795,20738 -90116,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1,0,0.25685462,11946 -90141,COc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.1394167,20112 -90170,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccc(C)cc1,0,0.47108582,3666 -90173,CSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,0,0.23576204,13304 -90236,Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(F)cc2)CC3=O)n1,0,0.5651905,2011 -90245,CNc1ccc(Cl)nn1,0,0.25785455,11882 -90264,O=Cc1ccc(-n2cccn2)cc1,0,0.47351035,3603 -90265,CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.16685528,18188 -90282,Nc1nc(SCc2ccc(F)cc2)ns1,0,0.23047698,13645 -90309,O=C(/C=C\Nc1ccccc1Br)c1ccc2c(c1)OCO2,0,0.64204526,1151 -90312,COc1ccccc1NC(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.323022,8449 -90313,CN(C)CCCNC(=O)C(=O)NCC1CCCO1,0,0.24895345,12462 -90339,Cc1ccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)cc1Cl,0,0.2279624,13820 -90353,COCCCNC(=S)NCCNc1nc2cc(C)c(C)cc2cc1C#N,0,0.72940034,577 -90360,O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1Cl,0,0.40024692,5494 -90385,CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCCCCCC1,0,0.21331419,14828 -90395,CC(C)c1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,0,0.33091867,8117 -90398,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(NC(C)C)n2)cc1,0,0.39002544,5820 -90424,CC(C)c1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1,1,0.54238194,2342 -90463,O=C(NCc1ccccc1Cl)C1CCN(c2cnccn2)CC1,0,0.14299446,19877 -90484,CCCc1nc(SCC(=O)c2ccc(OC)cc2)c2ccccc2n1,0,0.46348512,3819 -90513,CC(C)(C)NC(=O)CN1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.18811108,16635 -90522,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccncc2)c([N+](=O)[O-])c1,0,0.1949672,16112 -90539,CCC(C(=O)NCc1ccccc1OC)c1ccccc1,0,0.24767396,12537 -90541,CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1cccc(Cl)c1,0,0.117187545,21508 -90551,Cc1cc(N2CCCC2)ccc1C=C(C#N)C#N,0,0.40398175,5380 -90562,Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C,0,0.64187443,1153 -90580,Cc1ccsc1/C=N/NC(=O)Cc1ccc(Cl)cc1,0,0.5790829,1861 -90607,COc1cccc(-c2noc(CCC(=O)NCC3CCCO3)n2)c1,0,0.19510753,16099 -90627,Brc1cc2c(cc1Br)OCCOCCOCCOCCO2,0,0.37212723,6487 -90628,COc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1,0,0.47643787,3547 -90666,Cc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.26489866,11494 -90683,Cc1ccc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.39605328,5626 -90686,Cc1ccc2[nH]c(C)cc(=S)c2c1,1,0.5140247,2787 -90690,COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCO)C2=O)cc1,0,0.284324,10418 -90720,CCOC(=O)c1sc(Nc2ccc(F)cc2)nc1C,0,0.30993778,9076 -90736,CC1CCCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)C1,0,0.07825851,23149 -90760,C/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12,0,0.5436382,2323 -90771,Cc1nc(N2CCOCC2)[nH]c(=O)c1C,0,0.22048433,14345 -90830,COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC,0,0.4421902,4324 -90852,Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)s1,0,0.22781204,13831 -90924,CC(=O)NC(Cc1ccccc1)C(C)=O,0,0.14164443,19956 -90951,Clc1ccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)c(Cl)c1,0,0.80250245,261 -90953,CC(=O)c1ccc(Cc2ccc(C(C)=O)cc2)cc1,0,0.2309101,13610 -90956,O=C(N/C(=C/c1cccs1)C(=O)N1CCOCC1)c1ccccc1,0,0.114939794,21635 -90978,COc1ccc(CCNC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.15114231,19345 -90982,COc1cc(OC)c(C2=Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)NN)cc1OC,0,0.6187763,1382 -90985,CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=S)NCC(C)C)CC1,0,0.16298471,18485 -91003,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.30244598,9439 -91008,CCCC(=O)Nc1ccccc1-c1nnc(SCC)[nH]c1=O,0,0.093335174,22619 -91011,Cc1ccc(-c2nnnn2-c2ccc(C)cc2)cc1,0,0.59359115,1670 -91037,COc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1OC,0,0.4299536,4660 -91071,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.3427162,7601 -91079,CCc1onc(C)c1C(=O)O,0,0.13474138,20456 -91085,NNC(=O)C(=O)NCCCN1CCOCC1,0,0.25855362,11844 -91118,COc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1,0,0.19035812,16476 -91120,N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=O,0,0.46998057,3681 -91121,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cccs1,0,0.3000409,9569 -91124,C=CCNC(=S)N1CCC(C(N)=O)CC1,0,0.17719737,17414 -91133,CCc1cc(=O)[nH]c(SCc2ccc(C)cc2)n1,0,0.2764895,10816 -91148,Cc1ccc2nc(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1,1,0.7491287,472 -91151,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1,0,0.31310254,8928 -91153,Cc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)cc1,0,0.10666401,22046 -91160,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.40434664,5368 -91196,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC,0,0.7363258,534 -91202,CCCOC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,0,0.3948067,5667 -91217,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CC(C)C)C(=O)CCC(=O)Nc1cc(C)on1,0,0.15632041,18979 -91249,CN(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.32260996,8474 -91289,COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccccc1,0,0.08427842,22958 -91317,CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.15228227,19280 -91341,CCN(CC)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.5914103,1696 -91345,Cc1ccccc1-c1nnc(SCCC(=O)N2CCOCC2)o1,0,0.035815768,23743 -91361,CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.1870725,16728 -91371,O=C(NCCCCc1ccccc1)c1ccccc1,0,0.2871442,10249 -91373,NC12CC3CC(C1)CC(CC(=O)O)(C3)C2,0,0.19885224,15843 -91395,COCC(=O)NNC(=O)c1ccc(OC)cc1,0,0.19480698,16123 -91408,CC1CC(C)(C)Nc2ccc(N=O)cc21,1,0.27604863,10833 -91413,CC1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.22059935,14334 -91418,CCOc1cccc(NC(=O)/C(C#N)=C/c2cccnc2)c1,0,0.42185768,4883 -91425,CCCCNC(=O)c1nn2cc(Br)cnc2c1Br,0,0.32017374,8583 -91451,CCn1c(CC(=O)Nc2ccc(C)cc2)n[nH]c1=S,0,0.1900557,16499 -91469,CCNc1nc(SC(C)C(=O)OC)nc(N(C)C)n1,0,0.26636094,11395 -91481,COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccco1,0,0.3694259,6604 -91483,O=C(NCc1ccco1)c1ccc(-c2ccccc2Cl)o1,0,0.28299218,10489 -91491,CCOC(=O)CC(NC(=O)c1ccccc1F)c1ccc(C)cc1,0,0.21487589,14722 -91497,CN1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.44753745,4199 -91499,N=C1/C(=C/c2cccn2Cc2ccc(F)cc2)C(=O)N=C2SC=CN12,0,0.6193279,1375 -91500,COc1ccc(C2C(C(=O)Nc3cccc(OC)c3)c3ccccc3C(=O)N2C)cc1,0,0.5133696,2803 -91502,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1,0,0.2541468,12117 -91512,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)cc1,0,0.5806178,1838 -91521,Cc1c(/C=N\NC(=O)c2cc3ccccc3o2)c2ccccc2n1C,1,0.838134,177 -91549,O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F,0,0.37094113,6534 -91575,CCN(CC)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.30530426,9298 -91578,Cc1c(Cl)cccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.2529651,12195 -91606,Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1,0,0.6505988,1093 -91615,Cc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1C,0,0.24747714,12550 -91616,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(OC)cc2)cc1,0,0.37036875,6557 -91627,CCOCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.33969337,7731 -91630,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.24481466,12727 -91665,CC(C)CCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.23885797,13104 -91678,COc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.2968949,9725 -91680,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1,0,0.27336395,11003 -91689,NNC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.22331305,14141 -91706,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)no1,0,0.27947578,10665 -91724,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2C)cc1OC,0,0.48837537,3299 -91734,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.20076421,15739 -91788,Cc1cc(NC(=S)N(CCCN2CCN(C)CC2)Cc2ccco2)ccc1Cl,0,0.28293797,10491 -91798,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccccc1Cl,0,0.54605865,2291 -91839,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1,0,0.31136015,9017 -91853,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.3113796,9016 -91857,CC(/C=C/c1ccccc1)=N\NC(=O)c1cc(C)[nH]n1,0,0.67183226,923 -91864,CCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.25165763,12275 -91878,CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O,0,0.1675883,18136 -91907,COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)/C1=C\c1ccco1,0,0.43510652,4512 -91962,Cc1ccc(/C=N/N=C2/NC(=O)CS2)o1,0,0.51476943,2772 -91965,COc1ccc(Oc2cc(C)nc(Cl)n2)nn1,0,0.3438768,7544 -91980,CN1CCN(C(=S)c2cn(CCOc3ccccc3)c3ccccc23)CC1,0,0.4733323,3608 -91994,COc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2ccco2)c1,0,0.25500658,12056 -92004,COc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.20707425,15274 -92018,Cc1nn(C(C)(C)C)c(OC(=O)C(C)C)c1S(=O)(=O)c1ccccc1,0,0.22604162,13959 -92032,CNC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.34110996,7674 -92039,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1Cl,0,0.19313319,16252 -92046,CCOC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3310657,8111 -92052,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl,0,0.36635092,6712 -92075,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2cc(Cl)ccc2C)CC1,0,0.37070888,6544 -92097,COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1,0,0.13021167,20749 -92103,CC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl,0,0.22956745,13706 -92106,CCCN1C(=O)c2ccccc2NC1c1ccc(C)cc1,0,0.45981684,3895 -92148,Cc1ccnc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.1009423,22300 -92163,CC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1cccc(Cl)c1)C2,0,0.32491735,8365 -92166,COc1ccccc1CC(=O)Nc1cccc(F)c1,0,0.28102905,10581 -92198,CN(C)C1=NC(=O)/C(=C\c2ccccc2)S1,0,0.4260174,4768 -92226,CCN(CC)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1,0,0.5690855,1971 -92229,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1,0,0.3478613,7349 -92250,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)c([N+](=O)[O-])c2)N1,0,0.33110967,8107 -92254,O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1,0,0.15012848,19415 -92274,Cc1cccc(OCCSc2nc3ncnc(N)c3[nH]2)c1,0,0.31299523,8932 -92285,COCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.2346206,13362 -92286,Cc1cc2c(c(SCC(=O)NCc3ccccc3Cl)n1)C(=O)OC2,0,0.23450841,13372 -92329,COC(=O)N/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.50059736,3044 -92343,COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1,0,0.48557314,3356 -92344,Cc1cccn2c(=O)c(/C=N/O)c(N3CCOCC3)nc12,0,0.4445084,4264 -92354,COc1c(Br)cc(Br)cc1/C=C1/C(=O)N=C(N)N1C,0,0.75175416,463 -92356,CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21,0,0.46100128,3862 -92373,CCOc1ccc(OCC)c(NC(=O)Cn2c(C)nc3ccccc3c2=O)c1,0,0.18882236,16577 -92376,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.15041344,19394 -92377,CCCn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.2897825,10108 -92387,Cc1cccc(NC(=O)Cn2nnc3ccccc32)c1,0,0.24255198,12869 -92435,CCOC(=O)Cc1cnc(N)s1,0,0.22613221,13947 -92450,COc1ccccc1NCC(=O)N/N=C(\C)c1cccs1,0,0.3159823,8787 -92458,O=C1NC(c2cccc([N+](=O)[O-])c2)Oc2ccccc21,0,0.46150985,3857 -92461,C(=N\Nc1nccs1)\c1cccnc1,0,0.4588878,3917 -92491,CCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1,0,0.29238293,9959 -92507,Cc1cccc(C)c1OC(=O)Cc1ccccc1,0,0.25079125,12344 -92553,CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.21595603,14646 -92561,CCOC(Cn1cc(C)c(=O)[nH]c1=O)OCC,0,0.2084844,15176 -92576,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccc(C)cc2C)CC1,0,0.105511256,22107 -92600,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccc(Br)cc1,0,0.17864887,17303 -92606,COC(=O)c1ccc(N2C(=O)C3CC=CC(C)C3C2=O)cc1,0,0.13749903,20262 -92624,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1ccc(Br)cc1,0,0.21624966,14623 -92638,Cc1cc([N+](=O)[O-])nn1CC(=O)NCCc1c[nH]c2ccccc12,0,0.1993549,15821 -92674,CCOC(=O)Cn1nnc(-c2cc(OC)c(OC)c(OC)c2)n1,0,0.3131665,8926 -92677,CCOc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OCC,0,0.22029115,14356 -92705,CSc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.16001582,18709 -92707,CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C2(CCC(C)CC2)OC1=O,0,0.16678105,18190 -92721,CCOCCCN1C(=O)CN(C2CCC(C)CC2)C(=O)C1c1ccc(C)cc1,0,0.12900613,20818 -92737,CCN(CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1,0,0.42111555,4897 -92751,O=C(NCCOc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12,0,0.55915666,2081 -92759,CCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.6214167,1350 -92770,CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.12963939,20770 -92776,CCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F,0,0.12246299,21208 -92792,CCCCN(C(=S)Nc1cccc(SC)c1)C1CCN(C(C)=O)CC1,0,0.13947763,20106 -92806,COc1ccccc1CNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.35930204,6960 -92823,CCc1ccccc1N/N=C(/C)c1c(O)cc(C)oc1=O,0,0.48454893,3376 -92837,NNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.38991255,5826 -92839,CCOc1ccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.11914185,21395 -92845,CCc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)cc1,0,0.28550452,10344 -92849,Cc1ccccc1C(=O)Nn1cnc2ccccc2c1=O,0,0.2656598,11447 -92856,CCOc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.16003165,18707 -92860,Cc1nnc(C)n1/N=C/c1cccc([N+](=O)[O-])c1,0,0.22549793,13993 -92861,COc1ccccc1/C=C\C=N\NC(=O)c1ccco1,0,0.6221191,1339 -92871,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.6147432,1423 -92877,Cc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-],0,0.3107494,9042 -92904,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.101331726,22282 -92906,Cc1cccc(OCC(=O)N/N=C\c2cccn2C)c1C,0,0.44102138,4356 -92911,Cc1cc(C)n(CC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)n1,1,0.50187093,3018 -92917,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.2875018,10231 -92941,Cc1nn(C)c(C)c1CNC(=O)Nc1cccc(Cl)c1C,0,0.34569007,7447 -92944,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1,0,0.78732586,307 -92999,COCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.09993747,22352 -93029,O=C(CNC(=O)c1cccc(F)c1)N/N=C/C=C/c1ccccc1,0,0.29039046,10072 -93051,CCCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.35956776,6953 -93083,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2OC)CC1,0,0.15751006,18879 -93105,CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1,0,0.47149774,3654 -93123,Cc1ccc2cc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1,0,0.7688758,391 -93131,COc1cc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c2cc1OC,0,0.37449437,6390 -93138,CCCCOc1ccc(-c2[nH]ncc2C=O)cc1,0,0.5416405,2358 -93176,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccnc1,0,0.5600481,2076 -93196,Cc1ccccc1CNC(=O)Cc1cccs1,0,0.20718206,15267 -93212,CC1CCN(c2c(NCc3ccc(C(=O)NCc4ccccc4)cc3)c(=O)c2=O)CC1,0,0.3842199,6040 -93239,COc1ccc(CN2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.120528914,21312 -93247,O=C(CSCc1ccc(F)cc1)NCc1cccs1,0,0.101762176,22265 -93274,COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccc(C)cc3)C2)cc1OC,0,0.21454486,14748 -93285,CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1,0,0.38004497,6195 -93293,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCc4cc(OC)c(OC)cc4C3C)c2)cc1,0,0.6661931,961 -93332,COc1ccc(NC(=O)Nc2cccs2)cc1Cl,0,0.31780893,8697 -93342,COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(=O)c2ccccc21,0,0.27480355,10900 -93352,O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.22929226,13722 -93356,COc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1OC,0,0.14712001,19595 -93362,CCOc1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.20520103,15413 -93370,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1,0,0.32351664,8435 -93373,Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1,0,0.43799388,4442 -93378,CCc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.6579255,1034 -93382,CCc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1,0,0.17550811,17542 -93392,COc1ccc(CCN2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1OC,0,0.08642639,22896 -93413,O=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3Cl)o2)cc1,0,0.31152943,9009 -93415,COc1ccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)cc1,0,0.058318917,23569 -93435,O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.32722074,8268 -93442,CCN(C(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21)c1cccc(C)c1,0,0.34144098,7661 -93446,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc(F)cc1,0,0.16366582,18430 -93452,COC(CNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C)OC,0,0.047802027,23681 -93464,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccccc1,0,0.17564747,17528 -93502,CCc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.24079162,12990 -93503,Cc1ccc(N(C)C(=O)c2ccc(CNc3c(N4CCC(C)CC4)c(=O)c3=O)cc2)cc1,0,0.41358104,5106 -93509,CCOc1ccc(CNC(=O)CCSCc2ccccc2F)cc1OC,0,0.112860896,21749 -93523,CCc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,0,0.23782696,13166 -93526,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.86127114,108 -93533,Cc1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1,0,0.35320365,7158 -93539,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCc1ccc(F)cc1Cl,0,0.45672053,3963 -93543,Cc1cccc(N2C(=O)CC(n3ccnc3)C2=O)c1C,0,0.28407535,10434 -93544,CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.47653973,3546 -93549,Cc1ccn2c(NC3CCCC3)c(-c3ccncc3)nc2c1,0,0.50842655,2900 -93567,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1cccs1,0,0.16632812,18226 -93580,Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.3157856,8796 -93585,COc1cc(C2SC(C)C(=O)N2CCc2ccccc2)cc(OC)c1OC,0,0.43305913,4569 -93598,CC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1,0,0.2382268,13142 -93607,O=C(CSCc1cccc(F)c1)NCc1ccccc1,0,0.10797944,21993 -93617,C=CCNC(=S)NNC(=O)c1ccncc1,0,0.47722605,3523 -93626,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.1709206,17870 -93635,COC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)CC1,0,0.0715276,23297 -93651,COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccccc2)cc1,0,0.17969105,17235 -93692,CC(C)CNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.1317989,20656 -93695,CCN1CCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)CC1,0,0.10642412,22057 -93701,CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OCC,0,0.24223372,12891 -93707,COc1cccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c1,0,0.22704549,13877 -93716,Cc1ccc(C(=O)O)cc1N1CCCC1=O,0,0.08412666,22961 -93747,NC(=O)c1cccc2cc3ccccc3cc12,0,0.54056233,2377 -93751,CCOc1ccccc1NC(=O)CCn1cccc1,0,0.21816635,14497 -93764,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.276565,10811 -93796,Cc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.28516287,10372 -93802,Nc1ncnc2c1nc(SCCO)n2Cc1ccccc1,0,0.34650576,7408 -93806,Nc1c([N+](=O)[O-])cc(-c2cnc[nH]2)cc1[N+](=O)[O-],0,0.62834406,1278 -93809,COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,0,0.44069415,4365 -93820,CCOC(CNC(=O)Cn1nc(C)c2ccccc21)OCC,0,0.1932559,16241 -93828,CCOC(=O)C1CCCN(c2c(NCCc3cccc(C)c3)c(=O)c2=O)C1,0,0.32819796,8226 -93836,O=C(c1cccs1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.23612207,13277 -93861,O=C1c2cccnc2C(Nc2ccc(Br)cc2)N1Cc1cccs1,0,0.3115382,9008 -93894,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)c(OC)c1,0,0.13717432,20290 -93901,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2)cc1,0,0.5416976,2355 -93936,CC(C)(C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17643881,17473 -93954,CC(=O)N/C(=C\c1cccs1)C(=O)O,0,0.10916636,21928 -93957,Cc1sc2ncn(CC(=O)NCCCOC(C)C)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1,0,0.22859074,13778 -93960,O=C(O)CCCN=Cc1c(O)c2ccccc2oc1=O,0,0.21122457,14984 -93961,CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1,0,0.27352467,10992 -94002,COCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1cccs1,0,0.2678916,11304 -94008,O=C(O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.14204782,19932 -94057,COc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1OC,0,0.15167257,19320 -94092,O=C(O)CC(CNS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.074204214,23246 -94107,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(Cl)cc1,0,0.32563457,8338 -94112,Clc1ccc(/C=N/Nc2ccccn2)cc1,0,0.58669466,1745 -94140,O=C1c2ccccc2NC(c2ccccc2)N1NS(=O)(=O)c1ccccc1,0,0.4334903,4554 -94147,Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(C(F)(F)F)c1,0,0.35592666,7063 -94157,CCOC(=O)c1ccccc1NC(=S)N1CCC(C(N)=O)CC1,0,0.09541696,22534 -94161,COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(Cl)c2C)c1C(=O)OC,0,0.1625016,18523 -94165,CCNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.202657,15594 -94191,Nc1ncnc2c1ncn2Cc1ccccc1,0,0.36833158,6640 -94214,Cc1cccc(C)c1NC(=O)NN1C(C)CCCC1C,0,0.17760032,17391 -94242,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.37017167,6567 -94260,O=C(NCc1ccccc1Cl)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.24917328,12445 -94264,CC1(C)CC(=O)/C(=C(\O)CCCN2C(=O)c3ccccc3C2=O)C(=NCC(=O)O)C1,0,0.04074178,23721 -94271,O=C(O)c1cccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)c1,0,0.6664218,960 -94273,CC(C)Cc1cc(C(=O)Nc2cccc(O)c2)no1,0,0.2399099,13040 -94274,Cc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1,0,0.223893,14102 -94287,COc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.09935843,22380 -94293,O=C(O)c1ccccc1N/C=C\[N+](=O)[O-],0,0.36106622,6908 -94294,Cc1nc(Cl)c(S(N)(=O)=O)c(C)c1Cl,0,0.46013403,3885 -94324,COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1,0,0.13905808,20144 -94336,COc1ccc(CC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)cc1,0,0.13376477,20520 -94345,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.3828583,6096 -94355,O=C(CNS(=O)(=O)c1cccs1)NCc1ccccc1,0,0.25976622,11762 -94362,O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1,0,0.53697205,2436 -94367,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1,0,0.22105692,14297 -94369,CCOc1ccc(CCNc2nc3ccccc3n3cnnc23)cc1OCC,0,0.21156009,14956 -94384,COc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1,0,0.7959723,279 -94416,CCOC(=O)C1CCCN(c2c(NCCc3ccc(Cl)cc3)c(=O)c2=O)C1,0,0.33594945,7900 -94439,CCOC(=O)c1c(C)c(C(=O)NCCc2ccccc2)c(C)n1C,0,0.27117902,11132 -94441,COc1ccc(OC)c(S(=O)(=O)NCCC(C)C)c1,0,0.21173242,14937 -94450,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1OC,0,0.20311582,15555 -94458,CCOC(=O)C1CCCN(c2c(NCCC(C)C)c(=O)c2=O)C1,0,0.21871811,14457 -94494,CCCCc1ccc(S(N)(=O)=O)cc1,0,0.31777254,8702 -94503,O=C(O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.22155058,14260 -94505,CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21,0,0.13303562,20567 -94519,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1nonc1N,1,0.63633865,1199 -94552,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)CC1,0,0.1674001,18157 -94563,COc1ccc(O)c(CNc2ccccc2F)c1,0,0.41974205,4939 -94574,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc([N+](=O)[O-])c1O,0,0.44895598,4163 -94585,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2Br)cc1OC,0,0.29202315,9988 -94621,CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)O)cc1,0,0.11722384,21505 -94638,COc1cc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc(OC)c1OC,0,0.47823352,3506 -94640,CC(C)c1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.26116115,11681 -94645,CCOc1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.14606895,19667 -94648,O=C(NNC(=O)c1cccs1)c1ccncc1,0,0.23804295,13155 -94668,Cc1ccc(NCc2ccccc2O)c(C)c1,0,0.3851588,6000 -94681,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.2742163,10930 -94693,COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1OC,0,0.8528187,142 -94697,COc1ccc(CCN2CC(C(=O)NCc3ccc(F)cc3)CC2=O)cc1OC,0,0.16796826,18111 -94710,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccccc2Cl)cc1OC,0,0.20079829,15735 -94730,COc1c(F)c(F)c(C(=O)O)c(Nc2cccc(C)c2)c1F,0,0.22823745,13804 -94758,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(Br)cc3)CC2)cc1,0,0.23401672,13400 -94787,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1c(F)cccc1Cl,0,0.1111434,21836 -94839,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C,0,0.13425323,20489 -94841,CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)cc1,0,0.43057904,4638 -94894,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.18051231,17176 -94908,CC(C)OC(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.19346213,16226 -94934,Fc1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(F)c2)cc1,0,0.20498468,15427 -94936,CCOc1ccccc1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,0,0.48595366,3346 -94959,CCOCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1,0,0.18231197,17049 -94977,O=C(CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccco1)Nc1ccccc1,0,0.1672596,18167 -94986,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.19134293,16390 -94988,CCCCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.03766633,23735 -94989,COC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C(=O)OC,0,0.19754584,15938 -95002,CCCN(CCC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.057085615,23585 -95087,COc1ccc(CN=Cc2c(O)[nH]c3ccccc23)cc1,0,0.20133962,15696 -95090,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,0,0.33837366,7799 -95095,COc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.29789943,9671 -95101,CCCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O,0,0.1551482,19077 -95109,O=C(CN1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.11419699,21672 -95110,Cc1ccc(NC(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)cc1F,0,0.21263185,14875 -95113,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2,1,0.50808424,2903 -95128,Cc1cc(C)cc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1,0,0.3748886,6374 -95131,COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1,0,0.5580821,2093 -95134,O=C1c2ccccc2C(Nc2ccccc2)N1Cc1ccc2c(c1)OCO2,0,0.3726593,6462 -95146,CC(CC(=O)O)CC(=O)NNC(=O)c1cccc(Br)c1,0,0.13715348,20295 -95147,COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1O,0,0.5426682,2336 -95159,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1,0,0.4103554,5196 -95161,CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccs2)cc1,0,0.23984699,13043 -95168,Cc1cc(C)cc(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)c1,0,0.111373246,21824 -95187,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1OC,0,0.09472216,22564 -95219,Cc1cc(C)c(NS(=O)(=O)c2cccc3cccnc23)c(C)c1,0,0.36207354,6873 -95233,COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.27655062,10812 -95253,CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1,0,0.15643337,18971 -95266,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)N=C2S1,0,0.5721005,1927 -95271,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4ccc(Cl)cc4)o3)C2SC1,0,0.13304132,20566 -95300,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.37893638,6228 -95341,COc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.29296207,9920 -95343,CCN(CC)/C(Sc1ccccc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.3599571,6945 -95345,O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.29718342,9710 -95363,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(OC)cc2)c1C,0,0.15085968,19361 -95366,Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1,0,0.5833269,1791 -95379,O=C(N/N=C\c1ccncc1)c1ccccc1O,0,0.6597074,1022 -95380,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)c2ccc(O)cc2)cc1,0,0.38971922,5835 -95443,Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C,0,0.3150025,8846 -95473,Cc1cc(C)c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2n1,0,0.21871316,14458 -95477,Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1,0,0.8351552,186 -95496,O=C(N/N=C\c1ccccn1)c1ccccc1O,0,0.8201759,216 -95506,Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-],0,0.3573299,7015 -95541,COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2O)C1=O,0,0.6866392,831 -95548,Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1,0,0.8882508,76 -95571,COc1ccc(C)c2sc(=NC(=O)c3ccc(C(C)=O)cc3)n(C)c12,0,0.5116198,2835 -95581,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(F)cc1,0,0.2218097,14239 -95600,CCCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.34352994,7559 -95634,Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1,0,0.65772873,1036 -95661,COc1ccc(OC)c2c1sc(=NC(=O)C1CC1)n2C,0,0.34998998,7284 -95697,Cc1cc(NC(=O)c2ccccc2)nc2c1c(=O)oc1ccccc12,0,0.3325517,8054 -95729,Cc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.24081834,12989 -95741,Fc1cc(F)cc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.3020618,9459 -95753,CCc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1,0,0.28671438,10273 -95762,COC(=O)CSC(C)C(=O)Nc1nnc(C(C)C)s1,0,0.11250358,21771 -95770,CCOc1ccc(NC(=S)N2CCCCCC2)cc1,0,0.23439859,13378 -95772,CCc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)s1,0,0.44149545,4343 -95789,Cc1cccc(N=Nc2c(O)[nH]c3ccc(F)cc23)c1,0,0.49222046,3210 -95805,Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCCO2,0,0.6977101,767 -95809,CCOc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc21,0,0.33039495,8143 -95837,CC(C)CCN(C(=S)Nc1cccc(F)c1)C1CCN(C(C)C)CC1,0,0.18831909,16618 -95839,Cc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl,0,0.46166316,3853 -95850,CCOC(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)c(C)nc1C,0,0.40447176,5362 -95862,Cc1ccsc1/C=N/Nc1cccc(C(=O)O)c1,0,0.39939517,5516 -95866,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccccc1,0,0.5814806,1822 -95869,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.262084,11642 -95881,CCC(C)Sc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2,0,0.34823847,7340 -95892,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2cc(C)cc(C)c2)cc1OC,0,0.43491608,4520 -95919,COCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.11552194,21596 -95925,CC(C)CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.2941756,9864 -95951,CCn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2ccc(C)nc21,0,0.38489956,6016 -95952,COc1ccccc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.3929115,5727 -95953,COc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl,0,0.35713214,7020 -95959,CCOc1cccc2sc(=NC(=O)c3ccco3)n(CC(=O)OC)c12,0,0.36283064,6836 -95967,COC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.1504573,19390 -95993,O=C(Nc1nc2c(F)cccc2s1)C1=COCCO1,0,0.39544135,5639 -96012,Cc1ccccc1NC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.072772354,23272 -96023,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21)C(C)C,0,0.21075384,15021 -96049,O=C(CSc1ccc(-c2ccccn2)nn1)NCc1ccccc1,0,0.19069241,16452 -96089,CSc1nnc(C)c(=O)n1COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1899034,16512 -96098,COc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1OC,0,0.33452436,7968 -96148,Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1C,0,0.35893884,6973 -96170,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCCc3ccccc32)c2ccccc21,0,0.31587663,8792 -96179,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1Cl,0,0.27951354,10662 -96198,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)cc1C,0,0.07639013,23193 -96222,Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1Cl,0,0.09616888,22513 -96231,Cc1ccccc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.37868702,6236 -96244,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1,0,0.4313836,4621 -96260,Cc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.34172964,7646 -96265,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCC1CCCO1,0,0.1664335,18219 -96293,CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.33799693,7813 -96294,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCO2,0,0.15256697,19268 -96314,CCOc1ccc(C(=O)CSCC(=O)O)cc1,0,0.120967604,21286 -96350,O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.1665284,18208 -96376,Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)NO)cc1,0,0.07506134,23231 -96382,COC(=O)c1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1,0,0.3170833,8738 -96388,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccc(Cl)c(Cl)c2)cc1,0,0.232252,13517 -96411,Cc1ccc(C)c(CSc2nc3[nH]ncc3c(=O)[nH]2)c1,1,0.212453,14890 -96424,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16676173,18192 -96439,O=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)N1CCCCC1,0,0.11095015,21848 -96446,CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.1839461,16945 -96451,CC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC(C)O1,0,0.36954936,6600 -96459,O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1,0,0.31972274,8604 -96475,Cc1cccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c1C,0,0.22348005,14133 -96484,CCn1c(SCc2ccc(F)cc2)nc2c(c1=O)SCC2,0,0.12840728,20854 -96494,Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)o1,0,0.4119854,5155 -96499,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.37348244,6432 -96516,Cn1c(=NC(=O)COc2ccccc2)sc2ccccc21,0,0.4039545,5384 -96546,Cc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1,0,0.12381442,21120 -96549,COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1,0,0.1358915,20376 -96550,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCC1,0,0.05825326,23570 -96572,Cc1cc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)no1,0,0.14743017,19579 -96585,O=[N+]([O-])c1cccc(-c2ncc3ccccn23)c1,0,0.4511844,4092 -96601,COCCNCC(O)CON=C1c2ccccc2-c2ccccc21,0,0.6223106,1336 -96614,CNC(=S)N1CCn2cccc2C1c1cc(OC)c(OC)c(OC)c1,0,0.4411897,4353 -96618,O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12,0,0.45001152,4124 -96632,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccccc1)CS(=O)(=O)C2,0,0.2506596,12351 -96640,O=C(COc1ccccc1)N1CCN=C1SCc1cccc(F)c1,0,0.10265061,22237 -96641,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1cccc(F)c1,0,0.17131269,17829 -96644,COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1,0,0.06616562,23432 -96651,N=C1c2ccccc2CN1c1cccc([N+](=O)[O-])c1,0,0.52058065,2683 -96663,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccnc3)c3ccco3)CC2)cc1,0,0.17170694,17801 -96664,COC(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.16950688,17979 -96701,COc1cccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)c1,0,0.04633312,23692 -96711,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.29916215,9606 -96717,CCOc1ccc(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)cc1,0,0.16369115,18428 -96718,O=C(O)c1ccc(-c2ccccn2)s1,0,0.17852387,17317 -96733,Cc1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O,0,0.16022064,18698 -96742,Cc1ccccc1CSc1nnc2ccc(-c3ccncc3)nn12,0,0.19263808,16299 -96748,COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.438274,4433 -96762,COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,0,0.2818216,10542 -96811,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccccc1,0,0.24107033,12976 -96818,O=C(Nc1ccccc1F)c1ccc([N+](=O)[O-])s1,1,0.7840547,319 -96821,CC(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.12684642,20950 -96841,O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1F,0,0.06872758,23368 -96842,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1,0,0.13105327,20701 -96853,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(N(C)C)cc1,0,0.5695582,1964 -96860,Cc1cccc(-n2c(CNC(=O)Cc3ccccc3)n[nH]c2=S)c1,0,0.19467613,16131 -96887,CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cccc(OC)c21,0,0.5238183,2623 -96907,CCOC(=O)CNC(=O)CSc1nc(-c2cccc(C)c2)ns1,0,0.21201763,14914 -96919,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccc(F)cc1,0,0.2317268,13560 -96922,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,0,0.21049866,15043 -96935,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1,0,0.2362305,13268 -96942,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c1C,0,0.271393,11117 -96944,CC(C)(C)c1cc(CSC(=S)NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1,0,0.27791578,10742 -96969,O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO,0,0.2261532,13943 -96994,CC1SC(C)C(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.115351595,21608 -96997,Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.47859892,3497 -97019,CCC(=O)NNc1nc2c(C)c(C)ccc2s1,0,0.41220105,5153 -97023,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.40873602,5243 -97039,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.39164194,5767 -97047,Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1N,0,0.4315572,4614 -97052,O=C(NNc1nc2c(F)cc(F)cc2s1)C1COc2ccccc2O1,0,0.4130426,5121 -97068,Cc1ccn2cc(CNS(=O)(=O)c3cccs3)nc2c1,0,0.28460184,10401 -97093,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1,0,0.23216864,13523 -97094,CCc1ccc(S(=O)(=O)NCCc2cn3ccc(C)cc3n2)s1,0,0.37856588,6240 -97111,CC1CCCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.061198745,23530 -97120,CN(C)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.26883584,11251 -97141,Cc1c(S(=O)(=O)NCCc2ccccc2)c(=O)n(C)c(=O)n1C,0,0.16868992,18056 -97145,O=C(N/N=C/C=C\c1ccccc1)c1cnccn1,0,0.6101832,1467 -97152,Cc1cc(C)cc(Nc2ncnc3nc[nH]c23)c1,0,0.506085,2945 -97167,CCc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1,1,0.85019636,150 -97170,O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1,0,0.5951778,1653 -97178,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1,0,0.42289603,4853 -97217,COC(CC(=O)NNC(=S)Nc1ccccc1)OC,0,0.38933322,5854 -97222,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(F)cc1,0,0.5689034,1972 -97224,CCOC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C,0,0.17799117,17367 -97225,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(Br)cc2)c1=O,0,0.31568566,8799 -97228,CCOC(=O)NC(=O)/C(C=Nc1ccc(Cl)cc1)=C(\C)O,0,0.398365,5553 -97238,COc1cc(N)c(Cl)cc1Cl,0,0.40481693,5352 -97240,Cc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.43138677,4620 -97245,O=c1c2c(nc3nc(NCc4cccc(Cl)c4)[nH]n13)CCC2,0,0.35304874,7164 -97280,CC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.3457958,7441 -97282,CSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.1775203,17395 -97301,CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1,0,0.4361365,4486 -97303,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1CC[N+](=O)[O-],0,0.26845196,11273 -97320,O=C1NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1,0,0.2503288,12363 -97326,CC(C)Sc1snnc1-c1ccccc1,0,0.25650433,11973 -97333,COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC(F)(F)F)cc1,0,0.17015558,17935 -97336,Cc1nc(C(=O)NC(C)C)nn1-c1cc(Cl)cc(Cl)c1,0,0.35331416,7151 -97338,CN(C)C(=O)c1nnsc1Sc1ccc(Cl)cc1,0,0.3077475,9187 -97346,CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,1,0.3644081,6782 -97355,Cn1c(O)c(/C=N/Nc2ccccc2)c(=O)n(C)c1=O,0,0.19443145,16146 -97371,CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(Cl)c1,0,0.40403825,5377 -97378,NC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.19991815,15789 -97392,O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1O,0,0.19391118,16188 -97418,Cc1[nH]ccc(=O)c1OCc1c(F)cccc1Cl,0,0.45032534,4118 -97447,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)c1,0,0.10576261,22093 -97450,Cc1ccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1,0,0.36749122,6673 -97473,O=c1cc(O)c(-c2ccc(Cl)c(Cl)c2)c(Cl)[nH]1,0,0.6115819,1454 -97485,O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F,0,0.10254231,22242 -97507,COc1cccc(C(=O)CC(C(=O)O)c2ccc(F)cc2)c1,0,0.22731994,13861 -97521,Cc1cc(C)nc(Nc2nc3ccccc3s2)n1,0,0.6021282,1574 -97541,CS(=O)(=O)c1ccc(SCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1,0,0.21350409,14816 -97558,Cc1[nH]nc2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.3414039,7662 -97563,O=C(O)c1ccc2c(c1)CCC2,0,0.09632455,22508 -97588,O=C(O)c1cc2ncc(CCO)cn2n1,0,0.06746761,23400 -97620,COc1cc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC,0,0.42166182,4888 -97627,CC(=O)c1cn(C)c(=O)[nH]c1=O,0,0.18329762,16996 -97628,COc1ccc(CCn2cc(C#N)c(=O)[nH]c2=O)cc1OC,0,0.319812,8598 -97640,CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,1,0.2931807,9907 -97653,Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.40602037,5308 -97655,CSCc1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.17644055,17471 -97665,Cc1nc2c([nH]c3ccccc32)c(=O)n1N,0,0.42646113,4754 -97715,CC(C)(C)c1ccc(COn2ccnc2)cc1,0,0.26689172,11367 -97716,N#Cc1c(-c2ccc(F)cc2)ccnc1N1CCOCC1,0,0.4062118,5302 -97719,CCCC(=O)OC1CCS(=O)(=O)c2sccc21,0,0.17611334,17494 -97730,CC(C)N(C(=O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(C)C,0,0.38147008,6136 -97732,Cc1nn(C)c(Cl)c1C(=O)NC(C(=O)O)c1ccccc1,0,0.18545078,16840 -97736,O=C(/C=C/Nc1nccs1)C(F)(F)Cl,0,0.51876104,2713 -97741,O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.3866735,5942 -97763,COc1ccc(Oc2nc(-c3ccccn3)ncc2OC)cc1,0,0.73357207,552 -97772,C#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.4731349,3615 -97783,CS(=O)(=O)c1cnc(-c2cccnc2)nc1N,0,0.25810042,11861 -97818,NC(=O)NOCc1ccc(F)cc1Cl,0,0.26534867,11465 -97834,CN(C)/C=C/C(=O)c1cccc(Oc2ncccn2)c1,0,0.38094357,6154 -97842,COc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1,0,0.41163445,5160 -97846,CC(C)(C)NC(=S)NNC(=O)c1ccc2ncccc2c1,0,0.22651806,13924 -97872,O=C(Nc1nnc(-c2ccccc2F)s1)c1cccnc1,0,0.41493753,5074 -97887,C#CCN1CCN(c2ccc(F)cc2)CC1,0,0.18716656,16720 -97890,Cc1[nH]n(-c2ccccc2)c(=O)c1CCO,0,0.14339405,19853 -97923,Nc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,0,0.22366573,14118 -97935,Cc1occc(=O)c1OCc1ccccc1,0,0.14050381,20041 -98000,C#Cc1cccc(NC(=O)C2CCN(C(C)=O)CC2)c1,0,0.12818924,20874 -98024,NC(=S)NCc1cccnc1,0,0.28043595,10617 -98033,Nc1nc(C(F)(F)F)c(Br)c(=O)n1N,0,0.3146023,8863 -98046,Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccccc2)cc1,0,0.4774785,3518 -98047,CNC(=O)CS(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.24878074,12472 -98048,CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S,0,0.44431007,4269 -98069,O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccccc1,0,0.3098011,9083 -98120,COC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,0,0.18068418,17158 -98130,CCCC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.15817365,18837 -98151,COC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,0,0.5235873,2630 -98170,CN(C)c1ccnc(-n2cccc2/C=N/O)c1C#N,0,0.5201025,2689 -98211,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18736342,16702 -98215,CCS(=O)(=O)c1ccc(C(=O)NC2CC2)c(Cl)c1Cl,0,0.37189284,6495 -98226,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1,0,0.34932238,7305 -98269,Nc1ccn(Cc2cccc(Cl)c2)n1,0,0.28206924,10532 -98275,CNC(=S)Nc1ccc2nc(C)oc2c1,0,0.39015788,5813 -98282,CNC(=O)CS(=O)CC(=O)Nc1cc(OC(C)C)c(Cl)cc1Cl,0,0.22153535,14263 -98293,COc1cccc(C(=O)O/N=C(\C)c2cnccn2)c1,0,0.24914052,12450 -98297,O=c1[nH][nH]c(=O)n1-c1ccccc1,0,0.25568333,12010 -98305,CC(C)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.15603645,19004 -98334,CN1CCN(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)CC1,0,0.59357464,1671 -98402,O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21,0,0.4401733,4380 -98442,NNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.41222253,5151 -98446,Cc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.34222683,7622 -98456,Cc1cc2c(o1)CC(C)(C)CC2=O,0,0.15250568,19271 -98462,C=CCNC(=O)c1c(C(F)(F)F)nn(C)c1Cl,0,0.21180443,14930 -98470,CNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1,0,0.19181557,16357 -98501,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.1046045,22161 -98538,Cn1nnnc1SCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.14654107,19637 -98565,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.19511467,16097 -98584,CCOC(=O)C1(C)Oc2cccnc2NC1=O,0,0.19977082,15801 -98590,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O,0,0.13325112,20550 -98599,COc1cc(OC)cc(N2CC(C)(C)C2=O)c1,0,0.15696338,18921 -98614,CCOC(=O)CSc1ccc(C(=O)Nc2ccc(OC)cc2)cn1,0,0.23041129,13647 -98623,CCO/N=C/C(=O)Nc1ccc(F)cc1F,0,0.2595677,11776 -98652,CC(C)C(=O)OC1CCS(=O)(=O)c2sccc21,0,0.19765265,15931 -98664,COCCNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.17532173,17555 -98666,Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C,0,0.38799605,5907 -98687,Cc1nn2c(-c3ccncc3)ccnc2c1Br,0,0.34345537,7563 -98710,Cc1ccc(NC(=O)O/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.5457914,2296 -98724,COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1OC,0,0.2556322,12012 -98733,COc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1,0,0.5251502,2602 -98734,Cn1nnnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.16358294,18439 -98735,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)Nc3ccccc32)cc1,0,0.40339264,5402 -98746,CCOC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1,0,0.44317558,4303 -98750,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.26627594,11401 -98751,S=C(Nc1ccccc1Cl)NC1CC2CCCC(C1)N2C1CC1,0,0.5224431,2647 -98769,CC(=O)c1cnc(Nc2ccc(C)cc2)s1,0,0.40251434,5426 -98773,COC(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1,1,0.48087865,3439 -98782,COc1ccc(N2CC2c2ccncc2)cc1,0,0.23014458,13674 -98796,COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC,0,0.5527059,2169 -98833,CC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl,0,0.31557718,8808 -98857,C/C(Nc1ccccc1C(F)(F)F)=C1/CCOC1=O,0,0.25703415,11932 -98916,CC(=O)c1csc(-c2ccccc2)n1,0,0.26726586,11340 -98930,COc1cc2ncnc(NCc3ccc(Cl)cc3)c2cc1OC,0,0.54676586,2280 -98942,Cc1cccc(NNC(N)=S)c1C,0,0.2978652,9672 -98943,Cc1cc(C)n2nc(SCCOc3ccccc3)nc2n1,0,0.20574169,15368 -98946,CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cc1F,0,0.38939375,5851 -98959,Cc1ccsc1C(=O)/C=C/N(C)C,0,0.43260238,4580 -98969,N#Cc1cc2ccccc2nc1N,0,0.46354803,3818 -98991,COc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1,0,0.25779817,11890 -98992,Cc1ccc(N2CCN(C(=O)c3cc(C(=O)c4ccccc4C)c[nH]3)CC2)c(C)c1,0,0.57203144,1931 -99021,Cc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1,0,0.42218712,4873 -99034,Cc1nc2ncnn2c(C)c1Cc1cccc(F)c1,0,0.32569817,8337 -99050,COC(=O)N/N=C/c1ccccc1Cl,0,0.56117713,2058 -99072,COc1ccc(Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)cc1,0,0.26525894,11469 -99098,CC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1,0,0.44657782,4221 -99105,CCOC(=O)COc1c(C(=O)OC)sc2ncccc12,0,0.18669914,16751 -99127,O=S1(=O)CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.2045183,15470 -99133,COc1cccc(-c2n[nH]c3c2CCC3)c1,0,0.48094964,3438 -99135,O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)nc1,0,0.24715328,12577 -99143,COc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1,0,0.24351297,12808 -99151,O=C(O)c1sc2ncccc2c1OCc1ccccc1,0,0.17973669,17230 -99153,N#CC(c1ccc(=O)[nH]n1)c1ccc(Cl)cc1Cl,0,0.44046435,4373 -99160,CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O,0,0.27958208,10656 -99211,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.35682994,7034 -99218,Cc1nc(C(=O)O)nn1-c1ccc([N+](=O)[O-])cc1,0,0.111975476,21803 -99227,O=C(O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.16494763,18328 -99243,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(O)cc3)C1(O)CCC2C1=CC(=O)OC1,0,0.8353802,185 -99244,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2c1,0,0.5685553,1976 -99272,CCc1nnc2cccc(Cl)n12,0,0.16499142,18325 -99304,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1,0,0.33469576,7961 -99315,CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C(F)(F)F,0,0.4053245,5332 -99321,O=c1cc(CO)oc(C(Nc2cccc(C(F)(F)F)c2)c2ccccn2)c1O,0,0.48390436,3387 -99342,CCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C,0,0.4488409,4167 -99349,O=C1CSCN1c1cc(Cl)ccc1Cl,0,0.27214587,11077 -99375,CN(NC(=O)c1ccccc1F)c1nc(C(F)(F)F)nc2ccccc12,1,0.6516789,1087 -99376,CCOc1cnc(-c2c(-c3c(F)cccc3Cl)noc2C)o1,0,0.3380089,7811 -99414,CC(C)Nc1nc(-c2ccccc2)nnc1-c1ccccc1,0,0.40476468,5354 -99430,Cc1noc(NC(=O)c2ccc(Cl)c(Cl)c2)c1Cl,0,0.26030958,11732 -99461,Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)c1,0,0.488535,3293 -99464,NC(=O)COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.15633649,18978 -99468,COC(=O)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O,0,0.21299584,14853 -99470,CC(C)c1ccc(-n2cnn(-c3ncccc3[N+](=O)[O-])c2=O)cc1,0,0.52534145,2597 -99473,CCNC(=S)/N=C(\N)N[N+](=O)[O-],0,0.43845102,4428 -99479,COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)on2)cc1,0,0.4692099,3703 -99482,CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.36875778,6625 -99483,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.19813511,15887 -99493,O=c1c2ccccc2nc(-c2ccccc2Cl)n1O,0,0.390428,5805 -99507,COc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1,0,0.22085732,14311 -99522,COCCOc1cc(NC(=O)c2cccc(OC)c2)c(Cl)cc1Cl,0,0.5306031,2526 -99542,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccc(Cl)cc1,0,0.4439707,4280 -99549,Cc1cc(N2CCCCC2)nc2c(C)cccc12,0,0.42310002,4840 -99560,Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1,0,0.4954462,3152 -99575,Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)n[nH]1,0,0.23245373,13508 -99595,O=C1CC(c2ccccc2)c2ccccc21,0,0.44818026,4189 -99597,O=C(O)CS(=O)(=O)CC(=O)NCc1cccc(C(F)(F)F)c1,0,0.12442215,21091 -99600,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.19318777,16247 -99614,Cc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C(=O)O,0,0.20073219,15742 -99629,Cc1cc2nc(C)c3c(n2n1)CCC3,0,0.36036104,6933 -99639,Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1,0,0.41246518,5139 -99664,C=CCn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O,0,0.51889837,2711 -99679,CC(=O)c1cc(C#N)c(NCCCN(C)C)nc1C,0,0.418181,4986 -99707,ON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,0,0.2890663,10151 -99716,CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1,0,0.40505922,5340 -99735,COc1ccc(/C=C/S(=O)(=O)NCc2ccccc2)cc1OC,0,0.53845567,2416 -99742,COC(=O)C(C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.1597539,18725 -99749,COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1,0,0.33033162,8145 -99765,O=C1CSCN1c1ccc(Cl)c(Cl)c1,0,0.285124,10375 -99769,COC(=O)c1c(C(=O)OC)c(-c2cccc(Cl)c2)n2c1CS(=O)C2,0,0.1755573,17537 -99778,Cn1nc(-c2ccccc2)c2cc(C(=O)O)sc21,0,0.22596829,13964 -99783,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.48928332,3272 -99790,CSc1nc(N(C)C)c2ccccc2n1,0,0.247205,12574 -99806,O=C(CSc1nc2ncccc2[nH]1)NCCc1ccccc1,0,0.1345056,20473 -99825,COc1cc(C(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC,0,0.36061308,6922 -99857,Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(OC(=O)N(C)C)c(C)c2)cc1,0,0.31203276,8979 -99885,CC(C)(C)NC(=S)/N=C(\N)N[N+](=O)[O-],0,0.42228115,4870 -99917,O=C(O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F,0,0.19043687,16470 -99922,O=C(NCC1CCCO1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.32527453,8357 -99937,O=C(/C(=C/O)N=Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.5931822,1674 -99957,COC(=O)c1sccc1NC(=O)CSCC(=O)O,0,0.052402053,23647 -99983,Cc1ccc(-n2nccc2-c2nn(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1,0,0.24082428,12986 -99987,Cc1ccc(S(=O)CCNC(=O)Cc2ccc(Cl)cc2)cc1,0,0.18548086,16833 -99992,COC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl,0,0.16372958,18421 -99997,CCOC(=O)c1sc2nc(C)c([N+](=O)[O-])c(COC)c2c1N,0,0.656644,1045 -100018,N#Cc1cnc(Sc2ccccc2)nc1,0,0.3365394,7873 -100022,Cc1ccccc1NNC(N)=S,0,0.3457951,7442 -100035,C=CCn1c(-c2cccnc2Cl)nc2ccccc21,0,0.5223888,2649 -100040,CS(=O)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.4237235,4820 -100066,Cc1ccc(NC(=O)OCc2ccccc2S(C)=O)cc1,0,0.33621153,7892 -100082,COc1ccc(CN2CCS(=O)(=O)CC2)cc1OC,0,0.17469457,17589 -100093,CCOC(=O)c1sc(-c2cccs2)nc1C,0,0.23157525,13571 -100104,O=C(Nc1ccccc1)N1CCSc2ccccc21,0,0.29801348,9666 -100107,CSC(=NC#N)N1CCN(c2ccccn2)CC1,0,0.28512502,10374 -100113,COc1cccc(C(=O)NCCSc2ccc(Br)cc2)c1,0,0.26402807,11543 -100115,Cc1nc(N)c(Cc2ccccc2F)c(N)n1,0,0.52123755,2670 -100122,N#Cc1cccc(N=c2ssnc2Cl)c1,0,0.28183916,10540 -100166,Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1,0,0.29389516,9881 -100169,CC(Oc1ccc(F)cc1)C(O)CCN(C)C,0,0.3064571,9240 -100178,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.21118955,14985 -100183,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(OC)cc1,0,0.3869901,5932 -100197,CCOC(=O)C(C)Sc1nc(=O)n2cccc(C)c2n1,0,0.3010004,9513 -100232,CN(C)/C=N/c1ncc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.4745377,3579 -100234,COC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O,0,0.1771376,17421 -100249,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccco1,0,0.36668724,6701 -100283,Cc1cc2ncc(C(=O)N=CN(C)C)cn2n1,0,0.30121675,9496 -100309,O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2,0,0.60267705,1563 -100324,NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.28989697,10103 -100340,Nc1cc(=O)[nH]c(N2CCN(c3ccccc3)CC2)n1,0,0.28178322,10543 -100371,CNS(=O)(=O)c1cc(OC)c(OC)cc1CC(=O)OC,0,0.22998478,13684 -100376,CCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.27476034,10903 -100425,Cc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1,0,0.62951845,1267 -100432,CSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,0,0.23276746,13488 -100443,C=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C,0,0.18093815,17141 -100471,CCNC(=S)NNC(=O)c1ccncc1,0,0.29748598,9693 -100485,C=CCn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.24971542,12412 -100487,CCCN(CCC)c1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.31489217,8850 -100490,O=C(CNC(=O)c1ccccc1)NCCO,0,0.10614063,22077 -100492,COc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1,0,0.24828662,12506 -100493,CNC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1,0,0.31774554,8703 -100500,Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.08937928,22791 -100506,NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.17786044,17374 -100524,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Sc1ccc(C)cc1,0,0.50893605,2894 -100532,O/N=C/c1cn(-c2ccc(Cl)cc2)nn1,0,0.5367331,2443 -100540,O=C(O)c1[nH]c2ccccc2c1C=NCc1ccccc1Cl,0,0.23064552,13632 -100545,COc1ccc(N2C(=O)CC(N3CCCCC3)C2=O)cc1,0,0.17255515,17738 -100552,Cc1ccc(N=C2NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1,0,0.2521713,12235 -100580,Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1,0,0.5489844,2235 -100598,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCCn1ccnc1,0,0.19082502,16439 -100606,COC(=O)CCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.17118755,17843 -100620,COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.6169358,1402 -100631,O=C(Cn1nnc(-c2cccs2)n1)Nc1ccccc1C(F)(F)F,0,0.23054342,13639 -100645,CC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.17870837,17297 -100646,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1,0,0.18392155,16946 -100657,CCOC(=O)C1CC(c2ccc(Cl)cc2)=NNC1=O,0,0.254871,12066 -100670,C=CCNC(=O)c1cc(Cl)ccn1,0,0.32274848,8466 -100671,COC(=O)c1cccn(CC(=O)c2ccc(Cl)cc2Cl)c1=O,0,0.25353888,12160 -100675,CNc1nc(Cl)c(SC)c(N2CCOCC2)n1,0,0.3658173,6733 -100683,Cc1cccc(C)c1NC(=O)Cn1nnnc1N,0,0.15839437,18818 -100684,COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1cccs1,1,0.91438377,43 -100738,CC(C)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1,0,0.20624557,15331 -100739,CNC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1,0,0.18346062,16983 -100745,Cc1ccc(C(=O)Nc2c(C)cc(-c3ccccc3)oc2=O)cc1,0,0.5746357,1908 -100761,CCCCC(=O)Nc1cccn2ncnc12,0,0.25406617,12124 -100765,CN1N=C(C(F)(F)F)CC1=O,0,0.20170164,15667 -100767,COc1ccc(C(C#N)c2ccc(Cl)nn2)cc1,0,0.3730458,6448 -100775,N#C/C(=C/c1ccc(F)cc1)C(N)=S,0,0.65773785,1035 -100780,Cc1ccc(Cl)cc1NC(=O)Nc1cccs1,0,0.27920547,10671 -100792,CC(C)(C)/C(COc1ccccc1[N+](=O)[O-])=N/O,0,0.33906528,7765 -100798,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(C)C,0,0.30102745,9511 -100802,OCCOCCOc1cccc2[nH]ccc12,0,0.21585622,14654 -100822,N#Cc1c(-c2ccccc2)[nH]c(=O)[nH]c1=O,0,0.41169652,5158 -100842,COC(=O)c1sccc1OCc1cccc(OC)c1,0,0.2597174,11767 -100857,Nc1c(C(=O)O)cnn1-c1ccccc1,0,0.13411258,20497 -100894,CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1=O,0,0.24268593,12861 -100904,Cc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1,0,0.22893733,13750 -100912,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCN(Cc2cccc(F)c2)CC1,0,0.065960355,23436 -100923,S=C(Cc1ccc(Cl)cc1)N1CCOCC1,0,0.23528744,13333 -100935,O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccccc1,0,0.16868253,18057 -100938,O=C(O)C1(S(=O)(=O)CCC(F)=C(F)F)CC1,0,0.17326814,17685 -100946,C#Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(N)=O)c2)cc1,0,0.38949087,5845 -100947,C#Cc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1,0,0.2004285,15760 -100992,[O-][n+]1c2c(nn1-c1ccc(Cl)c(Cl)c1)-c1nonc1CC2,0,0.4798326,3462 -101031,O=C(O)C1CCCN1c1ncccc1[N+](=O)[O-],0,0.21925078,14415 -101054,Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O,0,0.23220144,13522 -101080,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2cccc(Cl)c2)NC1=O,0,0.14733303,19583 -101092,Cc1cc(C)c(S(C)(=O)=O)c(N(C)NC(=O)c2ccc(Cl)c(Cl)c2)n1,0,0.4964424,3135 -101106,COc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1,0,0.5218339,2660 -101152,Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc1n2CC(=O)O,0,0.2961108,9759 -101183,COc1cccc(OC)c1CC1SC(=O)NC1=O,0,0.25808546,11862 -101186,O=Cc1ccc(-n2cncn2)cc1,0,0.401994,5442 -101202,COc1ccccc1-c1cn(C(C)(C)C)nc1C,0,0.30154938,9477 -101203,CN1N=C(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1=O,0,0.65374374,1067 -101224,COC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C(=O)OC,0,0.27335516,11005 -101228,CN(C)/C=C1\N=C(c2ccccc2)OC1=O,0,0.2758268,10847 -101237,CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1,0,0.1462319,19654 -101241,Cc1ccc2cn[nH]c2c1[N+](=O)[O-],0,0.34173068,7645 -101251,CCOC(=O)C(Cc1ccccc1)c1ccnc2ncnn12,0,0.24900447,12457 -101259,COc1cccc2cc(C(N)=O)oc12,0,0.2992323,9603 -101278,O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl,0,0.24257791,12868 -101282,CC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O,0,0.27002198,11194 -101295,CC(=O)C1=C(C)NC(=O)CC1c1ccc(Br)cc1,0,0.3031763,9404 -101343,COc1ccc(N2C(=S)NC3N2C(=S)NC3(C)c2ccccc2)cc1,0,0.6069958,1506 -101347,O=C(O)c1cc2nccc(-c3ccc(F)cc3)n2n1,0,0.12203836,21232 -101374,Cc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1,0,0.30030933,9549 -101375,CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)CC1,0,0.18128508,17125 -101377,Cc1nn(CC2CC2)c(=O)n1-c1ccccc1,0,0.20757705,15232 -101383,COc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F,0,0.5372678,2432 -101403,Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Br,0,0.6031574,1557 -101408,Cc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1,0,0.19276291,16286 -101437,O=C(NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1ccc(Cl)cc1Cl,0,0.15086864,19360 -101449,O=C(NNC(=O)C1CC=CCC1C(=O)O)c1ccc(Cl)cc1,0,0.17826526,17343 -101460,O=c1cc(N2CCCCC2)c(-c2ccccc2)n[nH]1,0,0.26247513,11622 -101508,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.33709455,7852 -101524,CCN(CC)c1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,0,0.7587458,427 -101551,CCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.20573711,15369 -101654,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccc(F)cc1,0,0.40446246,5364 -101655,COC(=O)Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.20194127,15656 -101656,FC(F)c1nnc2ccc(Cl)nn12,0,0.24798787,12516 -101680,O=C(O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.14425513,19789 -101683,COc1cc(O)oc1C=Nc1ccc(C(=O)O)cc1,0,0.41606924,5045 -101707,COc1cc(O)sc1C=Nc1ccc(Cl)cc1,0,0.693062,789 -101740,N#Cc1c(-c2ccc(Cl)cc2)ccnc1N1CCOCC1,0,0.5066085,2933 -101770,COC(=O)C1CCN(c2ccc(Cl)nn2)CC1,0,0.12993291,20757 -101827,O=C(Nc1ccnc(-c2ccncc2)n1)c1ccccc1Cl,0,0.39407688,5688 -101833,O=c1[nH][nH]cc1C=NCc1cccc(C(F)(F)F)c1,0,0.3176574,8707 -101846,O=C(NNC(=O)c1c(F)cccc1F)c1ccccc1-n1cccc1,0,0.3043143,9347 -101849,Cc1nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c(C)c1C,0,0.5386379,2411 -101852,COC(=O)/C=C/c1cnc2ccccc2c1,0,0.4252277,4785 -101859,Nc1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.3762732,6321 -101864,Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,0,0.34300166,7586 -101904,CC(C)N(C(=O)CC1ON(C)C(=O)N1c1ccc(Cl)cc1)C(C)C,0,0.20745388,15242 -101906,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cn2ccccc12,0,0.45834288,3925 -101909,O=C1NN=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1,0,0.5747475,1906 -101912,O=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.30849576,9145 -101954,O=C(O)CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.09668778,22495 -101956,COc1cccc(NC(=O)Nc2nnc(CC(=O)Nc3ccccc3)s2)c1,0,0.21685083,14586 -101974,O=C(Cc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.4366444,4476 -102001,O=C(O)c1ccccc1Nc1ccnc(Cl)n1,0,0.14886944,19485 -102007,Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O,0,0.13726553,20285 -102010,CCC(C(=O)O)N1C(=O)C2CCCCC2C1=O,0,0.15678382,18935 -102027,CC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1,0,0.23353449,13432 -102113,Nc1ccc(-c2nc3cc(N)ccc3n2CCO)cc1,0,0.5046853,2965 -102115,COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC,0,0.49304873,3192 -102137,CC(=O)Nc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)cc1,0,0.2172952,14557 -102149,C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)Cc1csc(N)n1,0,0.1926612,16295 -102157,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1[N+](=O)[O-],0,0.481187,3430 -102164,O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1ccc(Cl)cc1,0,0.2571865,11927 -102180,O=C(N/N=C/c1ccccn1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.5729547,1919 -102182,CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1,0,0.4893379,3270 -102188,O=C(NO)c1ccccc1C(F)(F)F,0,0.28549013,10345 -102231,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1Cl,0,0.38365418,6061 -102264,CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,0,0.5325212,2498 -102266,Cc1ccccc1NC(C)C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.58109003,1833 -102271,COc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OC,0,0.28866643,10169 -102292,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.06596943,23434 -102294,COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br,0,0.75725204,438 -102325,Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)no1,0,0.5681218,1982 -102331,N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1,0,0.36409774,6791 -102332,CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.25322756,12178 -102340,Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1,0,0.3565561,7045 -102341,O=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1,0,0.57243466,1925 -102344,O=C(CN1CCOCC1)N/N=C/c1ccc(C(=O)O)cc1,0,0.14444378,19776 -102350,CC(=O)c1ccc(NC(=O)C(C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.4779656,3511 -102398,CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.06357571,23481 -102401,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Br,0,0.25446165,12091 -102406,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)cc2)cc1,0,0.37784684,6268 -102421,COc1cccc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1,0,0.7360368,538 -102441,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(F)cc2)cc1,0,0.39831853,5554 -102468,CC(=O)Nc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.20461921,15464 -102475,COc1cccc(NC(=O)Cn2c(=O)n(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc32)c1,0,0.35887864,6975 -102483,CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,0,0.5585857,2089 -102486,C/C(=N\Nc1nc(C)c(C)s1)c1ccc([N+](=O)[O-])cc1,0,0.5011749,3032 -102524,CC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.4126388,5130 -102549,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1,0,0.19051658,16461 -102551,CC(C)CCNC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.09734642,22466 -102582,COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c(OC)c1,0,0.25887284,11821 -102595,Cc1ccc(Cl)c2c1=NC(=O)C=2c1[nH]c(=S)[nH]c1O,0,0.65197825,1085 -102600,Cc1ccc(S(=O)(=O)N(C)C/N=C(\N)N[N+](=O)[O-])cc1,0,0.2885219,10179 -102629,O=C(Nc1cc2cccc([N+](=O)[O-])c2oc1=O)c1cccs1,0,0.45992675,3892 -102635,O=C(O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.15290153,19240 -102646,O=C(O)c1ccccc1NSc1ccccc1[N+](=O)[O-],0,0.14965174,19442 -102665,CC(C)c1nnc(NC(=O)c2cccc(NC(=O)C(F)(F)F)c2)s1,0,0.20604286,15350 -102667,N/C(=N\NC(=O)c1ccccc1Cl)c1cc2ccccc2oc1=O,0,0.66848093,952 -102676,COc1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1,0,0.61992997,1368 -102686,CC(/C=N/Nc1ncc(C)c(=O)[nH]1)=C\c1ccccc1,0,0.65948766,1025 -102691,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1,0,0.4822412,3414 -102718,CC1CC(CCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.23854119,13124 -102729,CC1(C)C/C(=N\NC(=S)Nc2ccccc2F)c2cc(O)ccc2O1,0,0.40724146,5278 -102735,CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O,1,0.77793473,359 -102745,CC(NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0,0.17100061,17860 -102753,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1c(F)c(F)c(F)c(F)c1F,0,0.2861996,10305 -102756,COc1cc2[nH]c(=S)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2cc1OC,0,0.56178015,2046 -102781,CCN=C1S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N1CC,1,0.7002419,749 -102811,Cc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O,0,0.31435493,8877 -102832,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2Cl)c1,0,0.8531151,141 -102852,COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1Cl,0,0.31839973,8669 -102853,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1,0,0.34589732,7438 -102856,COc1cc(/C=C(\C#N)c2nc3ccccc3s2)cc([N+](=O)[O-])c1O,0,0.8585945,121 -102860,Cc1ccc(CNC(=O)C(C)C2Sc3ccccc3NC2=O)cc1,0,0.3626519,6843 -102901,Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.19709149,15966 -102903,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1c[nH]c2ccccc12,0,0.8190762,218 -102950,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1,0,0.4889037,3282 -102954,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1Cl,0,0.1710379,17855 -102960,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1,0,0.39772832,5572 -102980,Cc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1,0,0.5254588,2594 -103009,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2F)n1)c1ccccc1Cl,0,0.2277965,13832 -103010,COc1ccc(-n2cc(-c3ccc(Br)cc3)[nH]c2=S)cc1,0,0.5142809,2781 -103021,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)c1,0,0.3229907,8455 -103034,Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1,0,0.32259005,8476 -103040,CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.21598712,14643 -103058,CC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)NCc1ccccc1,0,0.18358213,16974 -103061,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)n2O)cc1,0,0.55493194,2137 -103076,CCOc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)cc1,0,0.5204581,2685 -103086,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1,0,0.23487985,13354 -103103,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1,0,0.39050746,5803 -103154,Cc1ccccc1-n1c(N)c(C(=O)Nc2ccc(F)cc2)sc1=S,0,0.5614521,2051 -103187,CCOC(=O)c1ccc2[nH]c3ccccc3c2c1,0,0.4534693,4021 -103195,COc1c(OC)c(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1OC,0,0.6652454,967 -103199,COc1cc(OC)c(OC)cc1C#N,0,0.35105306,7239 -103205,CC(C)=CCOc1ccc2ccc(=O)oc2c1,0,0.41313127,5119 -103208,N#CC(c1ccc(O)cc1)N1CCCCC1,0,0.30082473,9522 -103224,O=C(O)c1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1,0,0.6647727,974 -103247,O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1O,0,0.6431343,1135 -103264,O=C1NCCc2c1[nH]c1ccccc21,0,0.4049858,5344 -103285,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.1220516,21230 -103288,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4)cnc32)c1,0,0.25112423,12314 -103290,CCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1,0,0.1672036,18173 -103326,Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12,0,0.5176656,2727 -103344,COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,0,0.08452708,22949 -103368,COc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1,0,0.37843218,6245 -103378,Nn1c(SCC(=O)Nc2nccs2)nncc1=O,0,0.100256406,22336 -103379,CCc1nnc(NC(=O)CSc2ccc(-c3ccc(C)cc3)nn2)s1,0,0.23597948,13286 -103394,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.48318636,3400 -103478,COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1OC,0,0.11519508,21614 -103492,Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N,0,0.45865604,3919 -103511,Nc1nc2ncc(-c3ccsc3)c(N)n2n1,1,0.3330053,8039 -103512,COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.4558389,3982 -103515,CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C,0,0.34479657,7492 -103518,Cc1nnsc1S(=O)(=O)Cc1ccccc1C(F)(F)F,0,0.31420308,8885 -103544,NC(=S)Nc1ccc2cn[nH]c2c1,0,0.32149768,8520 -103552,O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.24048996,13005 -103586,N#Cc1sc(NCc2ccccc2)nc1Cl,0,0.34541878,7465 -103602,N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)[nH]c1=O,0,0.5771702,1881 -103627,COc1cccc(CNC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.28337863,10472 -103629,O=C(O)c1ccccc1-c1cn2cc(Cl)ccc2n1,0,0.26174447,11657 -103662,O=C(O)Cc1ccc2oc(-c3cccnc3)nc2c1,0,0.2359459,13294 -103671,O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21,0,0.7498551,470 -103676,COc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1,0,0.48872232,3287 -103688,NN/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1,0,0.5706105,1950 -103698,C/C(=N\NC(N)=O)c1ccccc1,0,0.4022479,5436 -103700,COc1ccc(-c2cc(C(=O)Nc3ccccc3F)on2)cc1,0,0.44173288,4338 -103708,Cc1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1CCO,0,0.061770007,23520 -103713,O=C(O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1,0,0.15784363,18860 -103753,Cc1onc(C(N)=O)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.19351898,16220 -103760,O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.16724125,18169 -103789,O=c1c2ccccc2nnn1COc1ccc(F)cc1Cl,0,0.36468327,6774 -103801,CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.1971081,15964 -103810,O=C(O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.15273973,19257 -103819,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc2c(c1)OCO2,0,0.17707738,17427 -103838,COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.087635696,22857 -103843,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.483697,3394 -103852,O=C(O)c1c[nH]c(=O)c2ccccc12,0,0.118511945,21432 -103903,CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,0,0.37843892,6243 -103914,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.14190432,19946 -103938,O=C(O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.113229595,21728 -103940,O=C(O)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.1436401,19832 -103948,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.18352646,16978 -103974,CCOCc1c(C(=O)OCC(=O)/C(C#N)=C(\C)N)oc2ccccc12,0,0.28926128,10137 -103993,COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.2094822,15116 -104008,C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2,0,0.44920516,4155 -104010,O=C(O)c1ccc(Nc2cnc3ccccc3n2)cc1,0,0.42788297,4711 -104039,O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC1CCS(=O)(=O)C1,0,0.06884914,23359 -104045,COC(=O)/C=C1\NC(=O)C(C)S1,0,0.15708609,18914 -104048,O=C(Nc1ccccc1O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.33074647,8128 -104052,Cc1c(Br)c(O)c(Br)c2sc(=O)oc12,0,0.61730605,1396 -104098,CCN(C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18106817,17135 -104101,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.3076982,9191 -104105,O=C(Nc1nc2ccc(F)cc2s1)c1ccccn1,1,0.44179788,4336 -104112,CCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.099988535,22349 -104126,O=C(COC(=O)c1ccccc1F)Nc1cccnc1Cl,0,0.15818459,18835 -104140,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1=COCCO1,0,0.13636576,20354 -104141,COCCn1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,0,0.21889982,14441 -104145,COC(=O)C1CCN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC1,0,0.08840414,22832 -104151,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccc(F)c2)cc1,0,0.42487922,4792 -104160,COc1ccc(-c2cn(-c3ccc(C)cc3C)c(=O)[nH]2)cc1OC,0,0.60822743,1491 -104172,CC1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC(C)O1,0,0.19423382,16166 -104197,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)c(F)c1F,0,0.09044348,22756 -104204,c1ccc(CCNc2ncnc3sccc23)nc1,0,0.35418022,7126 -104212,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1cccc(F)c1,0,0.17670146,17453 -104214,CCOc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1,0,0.42066953,4908 -104220,COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1OC,0,0.33928093,7757 -104222,O=C(O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.08911259,22799 -104226,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.13085106,20715 -104257,CC(C)CC(NC(N)=O)C(=O)NCc1ccc(Cl)cc1,0,0.15513904,19079 -104262,CC(C)(C)NC(=O)NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.15686457,18928 -104276,COc1ccc(-n2cnnc2SCC(=O)Nc2cccnc2Cl)cc1,0,0.2500583,12383 -104278,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O,0,0.11025567,21888 -104293,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.44554263,4234 -104299,COc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F,0,0.09699052,22478 -104308,CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.8500048,152 -104311,O=C1CCCC(O)=C1N=Nc1ccc(Cl)c(Cl)c1,0,0.533513,2486 -104312,Cc1ccc(-c2nn3cnnc3c3ccccc23)cc1,0,0.3039855,9367 -104319,COc1ccccc1N1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.19913389,15835 -104322,COc1ccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)cc1,0,0.44055414,4367 -104332,O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1,0,0.31236902,8958 -104344,CCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.07049647,23321 -104349,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C(C)C)c1,0,0.065740876,23442 -104372,Cc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.118434906,21435 -104392,COc1ccc(C/C(C)=N/NC(=O)c2ccc(C)cc2C)cc1,0,0.487482,3315 -104399,COC(=O)CC/C(=N/Nc1ccc(Cl)c(Cl)c1)C(=O)OC,0,0.2788938,10683 -104419,C/C=C/c1ccc(OCCCCN2CCC(C)CC2)c(OC)c1,0,0.20625237,15329 -104436,COc1cc(C(=O)OCC(C)=O)c([N+](=O)[O-])cc1OC,0,0.23886654,13103 -104441,O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CC1,0,0.112785414,21753 -104444,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.1355432,20398 -104446,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Br,0,0.35029843,7271 -104481,COCC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.2260425,13958 -104511,Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,0,0.16875607,18050 -104512,Cc1cc(C)n2cc(CSc3ccccn3)nc2n1,0,0.18106751,17136 -104538,Cc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n(N)c1=O,0,0.12965484,20769 -104552,CCC(CO)NC1=CC(=O)CCC1,0,0.247409,12558 -104558,Cc1sc2ncnc(OCC(=O)NC(C)C(C)C)c2c1C,0,0.21901383,14429 -104578,COc1ccc(Cl)cc1NC(=O)CNc1ccccc1N1CCOCC1,0,0.33710116,7851 -104586,CC(=O)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.14220135,19922 -104589,CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)(C)C)cc3)nc2c1,0,0.5707864,1949 -104591,CCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O,0,0.29867247,9629 -104602,CCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O,0,0.25699076,11936 -104624,COCCNC(=O)NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1820968,17069 -104641,CCCn1nnc(NC(=O)/C=C/c2ccccc2)n1,0,0.46168724,3851 -104643,Cc1cccc(C)c1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.13088372,20713 -104649,CC(C)NC(=S)N1CCC(Cc2ccccc2)CC1,0,0.1944246,16147 -104670,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.14099734,20009 -104707,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1OC,0,0.059157893,23561 -104745,Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1,0,0.4173858,5003 -104780,CCCC(=O)OCC(=O)NC1CCCc2ccccc21,0,0.12581706,21013 -104791,O=C(COC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.083167836,22993 -104808,Nc1ccc(N=Nc2ccc(N)cc2)cc1,0,0.50933474,2879 -104840,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1,0,0.12488772,21063 -104848,Cc1ccc(/C=C(\C#N)C(=O)NC(C)C)o1,0,0.48825717,3304 -104862,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.09082431,22741 -104880,CCCN1CCC(C(=O)Nc2ccccc2)(N(CCC)C(=O)c2cccc(F)c2)CC1,0,0.26949123,11217 -104898,CCN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1,0,0.1775434,17393 -104947,COc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1,0,0.22118758,14287 -104955,O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(F)cc1,0,0.44507083,4249 -104972,CC(C)NC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.6972039,769 -104986,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.10557301,22105 -104998,Cc1cc(C)nc(NC(=O)c2cc(Br)ccc2Cl)n1,0,0.48599374,3345 -105008,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C#N)cc1,0,0.1678366,18119 -105015,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.065760046,23441 -105040,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.06931702,23351 -105062,CSc1ncccc1C(=O)OCC(=O)N(C)C,0,0.13651657,20344 -105069,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.11419156,21674 -105122,CN(C)CCNC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5473113,2274 -105127,CC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1,0,0.13950172,20105 -105128,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccccc1Cl,0,0.44077647,4362 -105133,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.23289791,13479 -105169,CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)c3cccs3)CC2)cc1,0,0.10047648,22320 -105183,N#Cc1cnn(-c2cccc(Cl)c2)c1N,0,0.39752787,5582 -105216,CCOc1ccc2oc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(C)c2c1,0,0.4094948,5221 -105221,CN(Cc1cccs1)C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.5197074,2695 -105222,N#Cc1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.1522127,19285 -105226,Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccccc3)nc2n1,0,0.2696552,11210 -105231,O=C(NC1CCCC1)c1cccc(Cl)c1,0,0.27130425,11122 -105232,COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1Cl,0,0.35522276,7087 -105266,Clc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.10632569,22063 -105271,CCN(CC)C(=O)CCCSc1nnc(Nc2ccccc2F)s1,0,0.1786184,17309 -105299,O=C(COC(=O)c1ccc(Br)o1)Nc1ncc(Cl)cc1Cl,0,0.07732408,23171 -105331,CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)cc1,0,0.25068456,12349 -105346,Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(N)=O)C(C)C)c1,0,0.12947303,20789 -105365,CC(=O)NC(C)c1nc2ccccc2n1CC(=O)N1C(C)CCCC1C,0,0.16595206,18261 -105367,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1CC1CCCO1,0,0.23058091,13637 -105368,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N,0,0.22360915,14125 -105384,O=C(Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.26774052,11312 -105387,COc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12,0,0.39001667,5821 -105390,Fc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.58103,1835 -105392,Cc1ccc(C)c(NC(=S)N(C)CCO)c1,0,0.27069986,11159 -105411,CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC3CCS(=O)(=O)C3)c2c1C,0,0.15118667,19342 -105442,CCN(CC)CCn1c(NC(=O)c2ccc(C(F)(F)F)cc2)nc2ccccc21,0,0.53006846,2534 -105454,Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1,0,0.47110945,3663 -105456,CC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)O1,0,0.3152289,8828 -105476,CC(C)CCNC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.15437238,19137 -105481,NC(=O)NCCCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.1101326,21892 -105491,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1904949,16462 -105512,COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.32367444,8427 -105566,Cc1ccc(C)c(OCc2nc3ccccc3[nH]2)c1,0,0.41606066,5048 -105572,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1Cl,0,0.37543464,6351 -105579,CN(C)/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.57183796,1935 -105592,COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1,0,0.30413175,9357 -105617,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccccc3C(C)(C)C)nn12,0,0.20569794,15372 -105620,Cn1c(N)c(C(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.16686666,18187 -105654,COc1cccc(NC(=O)COC(=O)c2c(F)cccc2Cl)c1,0,0.16618131,18241 -105659,Cn1c(CCC(=O)OCC(=O)NCC(F)(F)F)nc(=O)c2ccccc21,0,0.10530925,22120 -105676,Cc1c(N/C=C(\Cl)C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.24408495,12771 -105679,S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1,0,0.34543237,7463 -105705,Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])nc1,0,0.25726223,11925 -105720,CCOCCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1,0,0.3546526,7111 -105754,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.14078578,20021 -105762,Cn1cccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.109861106,21899 -105829,COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1OC,0,0.40572384,5320 -105831,CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)cccc2Cl)c1C,0,0.47179195,3643 -105839,CCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1,0,0.079195544,23111 -105864,COc1ccc(CNC(C)Cc2cccs2)cc1,0,0.29108673,10043 -105881,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1,0,0.11751848,21487 -105885,CSc1ccc(Cl)c(C(=O)OCC(=O)N(C)CCC#N)c1,0,0.14260839,19900 -105894,S=c1[nH]nc(Cc2ccccc2)n1-c1ccc(Cl)cc1,0,0.30370596,9379 -105911,CSc1ncccc1C(=O)OCC(=O)c1ccccc1,0,0.1380456,20219 -105914,Cc1ccc(Nc2ccccc2N)cc1,0,0.46430346,3800 -105939,Cc1ccc(NC(=O)CO/N=C/c2ccccc2C)c(C)c1,0,0.39064312,5799 -105943,COc1ccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1,0,0.2451996,12698 -105952,CCOc1ncccc1C(=O)OCC(=O)NC(=O)NC(C)C,0,0.15836814,18820 -105974,CCCCNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.11459336,21656 -105994,CCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1,0,0.07511651,23230 -105995,Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C,0,0.2863133,10295 -106001,Cn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O,0,0.18327911,16998 -106006,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C#N)s1,0,0.08504384,22936 -106012,CC(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.08238618,23014 -106017,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCOCC1,0,0.2458837,12656 -106044,O=C(COC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.084744155,22940 -106095,COc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1,0,0.1805091,17177 -106098,O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1,0,0.16342926,18450 -106114,NNC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.15857679,18808 -106119,COc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.113483034,21712 -106130,O=C(COC(=O)c1cccnc1Cl)c1ccc(F)cc1,0,0.21817634,14495 -106172,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccc(F)cc1,0,0.06621596,23429 -106185,CN(C)C=Nc1nc2ccccc2nc1N1CCCC1,0,0.46201706,3847 -106194,COC(=O)CCNC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.23819134,13143 -106231,CCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)NC1CCS(=O)(=O)C1,0,0.17273,17723 -106242,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C)c1C,0,0.23316489,13455 -106249,C=CCN(C(=O)c1cc(C)cc(C)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1,0,0.35576615,7067 -106270,Nc1nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n[nH]1,0,0.16819705,18091 -106272,CN(C)c1cccc(C(=O)NCc2ccccc2)c1,0,0.21308883,14846 -106273,Cc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl,0,0.25094762,12330 -106276,COc1cccc(CN(C)CC(=O)Nc2c(C)cccc2C(C)C)c1,0,0.36592522,6730 -106278,CCC1CCCCN1C(=O)COc1c(Br)cc(Br)c2cccnc12,0,0.266766,11370 -106288,CC(C)CNC(=O)CSc1nnc2ccccn12,0,0.20489745,15437 -106295,COc1cccc(CNC(=O)c2n[nH]c3ccccc23)c1,0,0.33252263,8056 -106298,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccccn1,0,0.11994824,21349 -106335,CC(C)(C)NC(=O)c1cccnc1Sc1ccccc1,0,0.2587179,11833 -106347,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.081220604,23050 -106348,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.6074165,1502 -106349,CCOc1ncccc1C(=O)OCC(=O)c1cc(OC)ccc1OC,0,0.291852,9999 -106355,C/C(=N\NC(=S)NCc1ccccc1)c1cccc(Br)c1,0,0.39761555,5580 -106363,CC(C)(C)C(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.28005496,10637 -106366,N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCOCC1,0,0.25980258,11760 -106370,CCCCNC(=S)NNC(=O)c1ccncc1,0,0.37235677,6478 -106375,Cc1ccc(OP(N)(=O)Oc2ccc(C)cc2)cc1,0,0.31305912,8929 -106377,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.067579165,23397 -106383,O=C(COC(=O)CC1CCCC1)Nc1ccc(OC(F)F)cc1,0,0.16164853,18594 -106406,CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc21,0,0.2760625,10831 -106410,CCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.113030754,21738 -106459,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)C(C)C)c1,0,0.14363669,19833 -106461,C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1,0,0.10886145,21951 -106463,CCCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.29272518,9935 -106485,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnccn1,0,0.10111988,22291 -106495,O=[N+]([O-])c1cccc(NC2=NCCC2)c1,0,0.23829816,13139 -106505,O=C(COC(=O)c1cccnc1Cl)NCc1cccs1,0,0.1379783,20225 -106562,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(OC(F)F)cc1,0,0.34656173,7406 -106571,C=CCn1c(C)csc1=Nc1ccc(C(C)=O)cc1,0,0.34230217,7618 -106573,CCN(CC)CCOc1c(C)cccc1Cl,0,0.41606873,5046 -106582,COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1cccc(Br)c1,0,0.2777931,10751 -106603,CC1CCCCC1NC(=O)CO/N=C/c1ccc(OC(F)F)cc1,0,0.33911172,7762 -106605,O=C(NC1CCCc2ccccc21)c1ccccc1Cl,0,0.35306618,7163 -106620,CC(CCc1ccccc1)NC(=O)CN(C)Cc1ccccc1F,0,0.18165939,17098 -106638,Cn1c(N)c(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(=O)n(C)c1=O,0,0.107145354,22026 -106639,C=CCNC(=S)NCc1ccc(CNC(=S)NCC=C)cc1,0,0.62820977,1279 -106669,CC1CCN(CCCOc2ccc(Cl)cc2Br)CC1,0,0.2658169,11436 -106671,CCCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C,0,0.23557693,13313 -106679,O=C(COC(=O)c1ccc(Br)o1)NC1CCCCC1,0,0.050493382,23660 -106709,CCOc1ccccc1NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.14581482,19688 -106717,NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.365573,6740 -106731,CCN(C(=O)COC(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1,0,0.13354331,20532 -106754,CNC(=O)NC(=O)COC(=O)c1ccccc1OCc1ccccc1,0,0.1662286,18235 -106764,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.6204958,1359 -106774,CCCCNC(=O)Nc1nc2ccccc2s1,0,0.31708512,8737 -106795,CC(C)N(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.24834593,12502 -106796,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1,0,0.1267125,20960 -106808,CC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.1318401,20650 -106819,CCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O,0,0.053896055,23625 -106861,S=c1[nH]nc(Nc2ccccc2Cl)s1,0,0.33994648,7720 -106872,CC(=O)c1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.5120497,2827 -106881,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC(F)(F)F,0,0.17441154,17615 -106882,O=C(Nc1ccccc1)c1ccc2ccccc2n1,0,0.41882947,4964 -106888,COC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.2983957,9640 -106894,CN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.114509076,21661 -106895,COCCNC(=S)N/N=C(\C)c1ccccc1F,0,0.33732367,7842 -106935,O=C(COC(=O)c1cncc(Br)c1)NCc1ccccc1,0,0.13674487,20334 -106967,O=C(Cc1ccccc1F)OCC(=O)N1CCc2ccccc21,0,0.11291662,21742 -106979,Cc1c(/C=N/O)c2ccccn2c1C=O,0,0.7169825,644 -106995,CCCCCCn1c(-c2cccs2)n[nH]c1=S,0,0.15286265,19246 -106997,CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1,1,0.6218631,1344 -107006,O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21,0,0.49741787,3118 -107010,CCOc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1,0,0.5559178,2123 -107015,CC(=O)Nc1cc(C)nn1-c1nc2ccccc2s1,0,0.30289534,9420 -107022,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccc2)CC1,0,0.19097337,16419 -107024,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.16652727,18209 -107034,CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(OC)cc2OC)cc1,0,0.8354053,184 -107061,CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl,0,0.045483764,23696 -107064,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C,0,0.24132185,12962 -107067,CCc1nc2sccc2c(=O)n1N,0,0.23290178,13478 -107069,CN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.48301625,3403 -107072,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.12486312,21065 -107075,NC(=O)COC(=O)c1ccccc1OCc1ccccc1Cl,0,0.23332196,13445 -107101,COC(=O)C(C)Oc1ccc(Oc2nc(Cl)ccc2Cl)cc1,0,0.5270565,2574 -107122,O=C(COc1nncc2ccccc12)Nc1ccc(F)c(F)c1,0,0.16849078,18067 -107132,O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)cc1Cl,0,0.22568217,13981 -107135,Cc1cc2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.74778825,478 -107141,Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.15860775,18806 -107168,C/C=C/C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.118687175,21422 -107172,CC1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1,0,0.092965566,22644 -107177,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccco1,0,0.17561488,17531 -107186,COC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1,0,0.26749554,11328 -107205,Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.06817984,23380 -107211,Cc1ccc(C)c(C(=O)NC(C)CCc2ccccc2)c1,0,0.29470775,9838 -107217,Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2F)cc1,0,0.27326897,11014 -107252,CCOc1cc(C(=O)NC(C)Cc2cccs2)cc(OCC)c1OCC,0,0.36242995,6854 -107262,CC(C)N(CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O)C(C)C,0,0.14884438,19487 -107264,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1,0,0.1683047,18081 -107276,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.07022563,23329 -107290,COc1ccc(CCN2CC(C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1OC,0,0.19433722,16155 -107291,Nc1nnc(N)c2ccccc12,0,0.29742107,9697 -107302,NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1,0,0.09361009,22605 -107329,COc1ccc(NC(=S)NC(C)Cc2cccs2)cc1,0,0.3150574,8844 -107340,FC(F)(F)c1nc(=S)c2ccccc2[nH]1,0,0.37432185,6398 -107343,CCNc1ccc(C(=O)NN=C2CCCC2)cc1[N+](=O)[O-],0,0.33706295,7854 -107367,COc1cccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1,0,0.45198298,4064 -107374,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.20657876,15312 -107377,C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.13449495,20474 -107386,CC(C)CNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.16991587,17950 -107387,CC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1,0,0.1516892,19318 -107399,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.093968086,22589 -107402,COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C,0,0.62638545,1299 -107405,COc1cccc(NC(=S)NN=C2CCCCCC2)c1,0,0.50225294,3008 -107440,[O-]/C(=C(\C(=S)NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)cc1,0,0.24213628,12900 -107454,Cc1ccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.21110852,14994 -107475,COCCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.358394,6985 -107476,Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)C)n2CC(C)C)cc1[N+](=O)[O-],0,0.31834006,8674 -107488,Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21,0,0.5153323,2763 -107503,COCCNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.110549405,21869 -107525,CCCC(=O)NC(=S)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18233523,17048 -107533,CCOC(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.57187897,1933 -107534,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1cccc([N+](=O)[O-])c1,0,0.09130812,22709 -107537,COc1cc([N+](=O)[O-])cc2sc(NC(=O)C(C)(C)C)nc12,0,0.58107495,1834 -107549,CC(C)(C(=O)Nc1nccs1)c1ccccc1,0,0.37858433,6238 -107574,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(C)cc1C,0,0.3700102,6577 -107603,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1,0,0.2192415,14417 -107649,Cc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)c(C)c1,0,0.72410256,604 -107655,CC(C)(C)NC(=O)NC(=O)COC(=O)c1c(F)cccc1Cl,0,0.09698438,22479 -107668,O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1,0,0.14310887,19870 -107693,O=C(COC(=O)COc1ccc2ccccc2c1)NCC(F)(F)F,0,0.14855535,19508 -107696,COc1ccc2c(CC(=O)Nc3nccs3)coc2c1,0,0.37423727,6401 -107697,CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N,0,0.42303294,4848 -107733,Cc1occc1-c1n[nH]c(=S)n1C,0,0.18163207,17101 -107751,CCc1cc2c(SCC(=O)Nc3cc(C)on3)ncnc2s1,0,0.38095403,6153 -107766,CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1,0,0.28602365,10312 -107786,COc1ccc(C(=O)N=c2sc3ccccc3n2C)cc1,0,0.5481714,2259 -107790,O=C(Nc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.24671172,12604 -107799,Cc1ccc(Oc2ccc(Cl)cc2N)cc1,0,0.47563112,3560 -107808,Cc1cccc(C)c1NC1=NCCCCC1,0,0.32249197,8483 -107841,Cc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.37146676,6510 -107850,COCCN(CCOC)C(=O)Nc1ccc(Cl)cc1,0,0.2025193,15607 -107852,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C#N,0,0.29426906,9860 -107868,O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1,0,0.48941076,3266 -107873,Fc1ccc(N/N=C/c2cccnc2)c(F)c1,0,0.40050212,5481 -107916,O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1Cl,0,0.3337571,8002 -107959,CCCC(C)NC(=O)CSc1nnc2ccccn12,0,0.16736318,18158 -107999,O=C(CSc1cccc[n+]1[O-])Nc1ccc([N+](=O)[O-])cc1Cl,0,0.35226253,7190 -108000,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.1418366,19948 -108002,COc1ccc(/C=C2/SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC,0,0.2530131,12189 -108012,COc1ccc2c(c1)C(=O)N(c1ccccc1C)C(=O)C2(C)C,0,0.5514791,2187 -108036,COc1cc(C(=O)NC(C)Cc2cccs2)cc(OC)c1OC,0,0.3696343,6595 -108041,CCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1,0,0.15356158,19201 -108085,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nccc(C)n1,0,0.24502118,12715 -108094,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.091075785,22726 -108122,Cn1nnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.17305748,17698 -108126,C=CCNC(=S)N/N=C/c1ccc(C)cc1C,0,0.6533394,1073 -108142,Fc1cccc(/C=N/Nc2ccccn2)c1,0,0.49005577,3255 -108145,C/C(=N\Nc1ccccn1)c1ccc(C#N)cc1,0,0.42290252,4852 -108152,CC(=O)N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.2532189,12179 -108178,Clc1ccc(SCc2cn3ccccc3n2)cc1,0,0.315249,8826 -108210,CCNC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.36910385,6614 -108227,CCCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.07794057,23156 -108249,O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccccc1,0,0.5076095,2916 -108252,COc1ccc(C(=O)NCC(=O)N2CCCC(C)C2)cc1OC,0,0.047532782,23683 -108255,O=C(CNC(=O)c1ccccc1F)OCc1csc(-c2ccccc2)n1,0,0.17168075,17802 -108275,O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1,0,0.3762514,6322 -108284,CC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1,0,0.51001304,2871 -108291,Cc1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,0,0.6169759,1401 -108316,CC1CCCCC1NC(=O)COC(=O)COc1ccccc1Cl,0,0.165934,18265 -108346,O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1,0,0.25362328,12151 -108359,Cc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.20784503,15217 -108380,Cc1noc(C)c1COC(=O)/C=C/c1ccccc1Cl,0,0.59495443,1655 -108431,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-],0,0.12077091,21300 -108448,O=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1,0,0.18541296,16845 -108463,COc1ccc(CNC(=O)COC(=O)/C=C/c2ccco2)cc1,0,0.3233268,8444 -108490,CN(C)NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.44120556,4352 -108496,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.2735768,10986 -108532,CC(C)CNc1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1860841,16791 -108537,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1oc2ccccc2c1C,0,0.44306114,4305 -108539,CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1,0,0.12138395,21266 -108581,CCNC(=O)COC(=O)/C=C/c1cccs1,0,0.16634126,18224 -108587,CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2ccc(OC)cc2)CC1,0,0.07146459,23299 -108628,N/C(CC(=O)NC1CCCCC1)=N\OCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23559022,13312 -108634,CCOc1ccc(CN(C)CC(=O)NCc2ccccc2Cl)cc1,0,0.24964787,12416 -108638,CC(C)CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.119465455,21373 -108663,Cc1ccc(C(=O)C(C)N2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.38929462,5855 -108682,Cc1ccc2nc(SCC3CCCCO3)[nH]c2c1,0,0.20662549,15308 -108700,O=C(COC(=O)CCc1ccccc1)Nc1ccccc1OC(F)F,0,0.12494105,21057 -108789,CCC(C(=O)OCC(=O)Nc1cccc(OC)c1)c1ccccc1,0,0.17717862,17417 -108794,O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(F)cc1F,0,0.49089515,3236 -108805,CNC(=S)Nn1cnc2ccccc21,0,0.28095114,10587 -108814,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1,0,0.19329627,16236 -108818,Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.19981667,15797 -108830,CCNC(=O)NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C,0,0.12598267,21002 -108864,CC1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.21338783,14824 -108879,CCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1,0,0.25843635,11847 -108886,Nc1n[nH]c2ccccc12,0,0.2509466,12331 -108942,C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1,0,0.42630726,4761 -108988,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)CS2,0,0.08395645,22969 -108994,COCCn1cnc2c1c(=O)n(CC(=O)OCC#N)c(=O)n2Cc1ccccc1,0,0.29413015,9866 -109021,COc1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc(OC)c1O,0,0.7821204,333 -109038,CN(C)C(CNC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.16813822,18099 -109039,Cc1cc(NC(=O)CCl)on1,0,0.8797593,83 -109040,Cc1ccc(OCc2csc(N)n2)cc1,0,0.28564832,10337 -109068,CC1CCCC(C)N1C(=O)COc1ccc([N+](=O)[O-])cc1Cl,0,0.16723162,18170 -109071,CCCNC(=O)CSc1nc2ccc(OCC)cc2s1,0,0.24508257,12710 -109082,Cc1ccc(NC(=S)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.32234496,8494 -109088,CC(C)CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O,0,0.044764508,23700 -109110,CCOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O,1,0.7578519,435 -109118,Cc1noc(C)c1N=Nc1ccc(Br)cc1C(=O)O,0,0.12963225,20774 -109123,COc1ccccc1CN(C)c1nnnn1-c1ccccc1,0,0.2329047,13477 -109144,Cc1ccc(C(=O)OCC(=O)NC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.09501048,22545 -109147,CC(=O)Nc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,0,0.45088577,4102 -109188,COc1ccc(NC(=S)NCC(c2ccco2)N2CCCC2)cc1,0,0.25193915,12260 -109192,C=CCNC(=O)NC(=O)COC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.16077697,18664 -109209,O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1,0,0.25128543,12303 -109231,Cc1cc(C)cc(NC(=O)Cn2nnc3ccccc3c2=O)c1,0,0.25134036,12298 -109239,CCOC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.29615584,9753 -109241,O=c1cc(CSc2nnnn2-c2ccccc2)nc2sccn12,0,0.18025747,17198 -109246,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ncnc2ccccc12,0,0.24675709,12601 -109253,COc1ccc2nc(C)cc(N3CCC(C(N)=O)CC3)c2c1,0,0.27447546,10918 -109260,CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1,0,0.17874892,17295 -109321,COc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.28145963,10566 -109324,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C(C)C)n[nH]1,0,0.21984334,14377 -109340,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCn1nnc2ccccc2c1=O,0,0.16421725,18386 -109361,O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(F)c(F)c1,0,0.18785115,16661 -109362,CCCCc1nnc(NC(=O)c2nc3nccc(C)n3n2)s1,0,0.28358567,10462 -109380,Cc1cccc(C(=O)NCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.16516261,18316 -109393,CN(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccccc1Br,0,0.22537982,14000 -109417,CC(C)CC(NC(N)=O)C(=O)NCc1ccccc1Cl,0,0.11809562,21455 -109418,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.17126538,17833 -109425,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(Cl)cn1,0,0.17681715,17444 -109458,CCOc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)(C)CS2)cc1,0,0.49074623,3240 -109492,COc1cccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1,0,0.20160845,15673 -109500,CC(C)c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1N,0,0.053392943,23629 -109513,COc1ccc(CCNC(=O)COc2ncnc3ccccc23)cc1OC,0,0.31176922,8994 -109517,COC(=O)CSC(=S)N1CCCC(C)C1,0,0.13080654,20719 -109526,CSc1ncccc1C(=O)Nc1nc2ccc(F)cc2s1,0,0.36099032,6911 -109532,CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2ccc(C(=O)OC)cc2)c(=O)[nH]c1=O,0,0.16071177,18667 -109566,O=C(NC(=S)NCCO)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.45100304,4097 -109571,Fc1cccc(F)c1/C=N/N1CCOCC1,0,0.1920337,16343 -109574,CCOC(=O)C1CCCN(c2oc(-c3ccc(OC)cc3)nc2C#N)C1,0,0.18500419,16873 -109581,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(=O)NC(C)C)ccc12,0,0.17411561,17638 -109609,Cn1c(=NC(=O)C2CCCCC2)sc2cc([N+](=O)[O-])ccc21,0,0.36997005,6579 -109631,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C,0,0.31875533,8653 -109634,CC(=O)Nc1cccc(C(=O)Nc2cccnc2)c1,0,0.21145132,14966 -109639,O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1Br,0,0.116773926,21527 -109645,O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1,0,0.19113497,16405 -109651,CCN(CC)C(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.2844362,10413 -109657,CCC(CO)NC(=O)c1ccccc1C(F)(F)F,0,0.25345176,12165 -109670,CC(=O)NC(CC(=O)NC(C)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.12226478,21218 -109672,CCOC(=O)c1sc(SC)nc1N,0,0.26267594,11611 -109677,COC(=O)CSc1nc2ccccn2c(=O)c1C=O,0,0.2570009,11935 -109693,C=CCN(CC=C)C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.29212818,9980 -109710,CC(C)OCCCNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C,0,0.17175198,17795 -109712,CSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F,0,0.15776952,18863 -109724,CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.15214765,19288 -109756,COc1ccc(Cl)cc1C(=O)NNC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.13438892,20483 -109777,CC(C)CCN(C(=O)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24485232,12725 -109786,Nc1nc2ccc(F)cc2s1,0,0.21319047,14841 -109788,COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2Cl)c1,0,0.26989427,11201 -109801,CCOCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.12688002,20944 -109803,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1,0,0.20495266,15428 -109876,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.08531351,22933 -109910,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccn1,0,0.13860442,20177 -109920,CCOc1ccccc1NC(=O)COC(=O)C1CC1,0,0.13358912,20529 -109933,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC(C)OC(C)C1,0,0.34671515,7399 -109948,CCOc1ncccc1C(=O)Nc1nc(C(C)(C)C)cs1,0,0.27371973,10975 -109961,COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)cc1OC,0,0.21085954,15011 -109965,O=C1NC2(CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.23824911,13141 -110016,CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.26367417,11567 -110029,Cc1ccc2nc(NC(=O)c3ccccn3)sc2c1,0,0.49831867,3099 -110032,CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17647195,17469 -110069,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1,0,0.111446284,21822 -110082,COc1ccccc1OCCNC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.22361884,14124 -110094,CC(C)CC(NC(N)=O)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.15595248,19009 -110102,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C)n[nH]1,0,0.26866004,11262 -110105,CC(C)(C)NC(=O)NC(=O)CN1CCc2ccccc21,0,0.1784304,17322 -110110,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(N)=O,0,0.09839497,22423 -110126,CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1,0,0.2452838,12692 -110130,COc1ccc(OC)c(NC(=O)c2ccno2)c1,0,0.22615167,13944 -110132,CCOc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.12258902,21201 -110152,C=C(C)CNC(=S)N/N=C/c1ccco1,0,0.571188,1944 -110176,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17273319,17722 -110179,COc1ccccc1CNC(=O)C(NC(=O)c1ccc(C)cc1)C(C)C,0,0.1291033,20810 -110182,COc1ccccc1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.16171533,18582 -110185,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.1629916,18484 -110196,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)C(C)C)c1,0,0.31872785,8655 -110259,O=C(O)CCC(=O)c1ccc2c(c1)CCCC2,0,0.12779182,20896 -110270,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3776638,6274 -110280,CC(=O)NC(CC(=O)Nc1nc(C)cs1)c1ccccc1,0,0.13223056,20627 -110282,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.25210118,12243 -110295,COc1ccc(CNC(=O)c2cccnc2SC)cc1OC,0,0.20053898,15754 -110299,CCOc1ccccc1-n1nnnc1SCC(=O)O,0,0.13598803,20368 -110311,COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.308354,9153 -110314,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.122541144,21202 -110324,CCN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.102751,22226 -110325,COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1,0,0.29997015,9570 -110327,CCC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.23341231,13438 -110335,COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(OC(F)F)cc1)CC2,0,0.3963413,5617 -110343,Cc1csc(NC(=O)CSc2ccccc2F)n1,0,0.21730913,14556 -110345,OCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.2614039,11672 -110352,COCC(C)Nc1nc(C)c(C(C)=O)s1,0,0.23025273,13661 -110361,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.1740602,17641 -110391,CC1CCCC(NC(=O)COC(=O)CCc2ccccc2)C1C,0,0.1329455,20576 -110404,CSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.29171506,10005 -110409,Cc1ccc2c(C)cc(=S)[nH]c2c1,0,0.4715362,3652 -110418,NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1,0,0.1786984,17298 -110447,NC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.10238921,22246 -110448,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,0,0.17436208,17619 -110467,CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.13273023,20590 -110473,CN(C)C1(CNC(=S)Nc2ccccc2C(F)(F)F)CCCCC1,0,0.43498233,4517 -110499,CN(CC(=O)Nc1ccc2c(c1)CCC2)CC(=O)Nc1ccccc1Br,0,0.21292634,14858 -110502,CNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC,0,0.22675334,13908 -110508,COc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c(OC)c1,0,0.33500177,7944 -110522,O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1,0,0.21328716,14831 -110554,CC(C)OP(=O)(OC(C)C)C(O)c1cccc([N+](=O)[O-])c1,0,0.21092357,15005 -110596,CCOC(=S)SCc1cn2ccccc2n1,0,0.2817125,10548 -110609,COc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1OC,0,0.26851106,11271 -110612,CCOc1ncccc1C(=O)OCC(=O)c1ccc(OC)c(OC)c1,0,0.3109437,9036 -110628,O=C(Cn1ccc(C(F)(F)F)n1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.41280875,5126 -110631,COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.54911226,2232 -110641,COc1cc(SC)ccc1C(=O)Nc1ncc(C)s1,0,0.46469977,3796 -110642,COc1ccccc1CN(C)CC(=O)Nc1ccccc1-c1ccccc1,0,0.4576686,3944 -110648,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1,0,0.42968884,4665 -110682,COc1cc2c(cc1C=O)OC(C)C2,0,0.47179428,3642 -110692,CC(C)=N/N=C(\N)SCc1ccccc1,0,0.31239563,8957 -110701,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)c1,0,0.07583236,23212 -110708,CCN(C(C)=O)c1nc(CCl)cs1,0,0.5797058,1848 -110727,Cc1csc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n1,0,0.23838143,13133 -110732,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.13066483,20727 -110734,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccn1,0,0.23269275,13492 -110770,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1Cl,0,0.18851094,16602 -110780,CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.15797538,18849 -110781,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C)c1,0,0.15618667,18990 -110788,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.17120557,17840 -110799,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccc(C(=O)O)cc1,0,0.34534892,7470 -110811,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.31893775,8645 -110816,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C,0,0.25588027,11997 -110844,Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2,0,0.23900427,13094 -110863,Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1,1,0.64905494,1104 -110866,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.37278357,6455 -110895,CNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1,0,0.5225759,2644 -110910,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccccc1OC,0,0.18738872,16699 -110940,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(N)=O,0,0.09328483,22625 -110941,C=CCNC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.14633055,19647 -110946,O=C(O)c1nn(-c2ccccc2C(F)(F)F)cc1O,0,0.16646747,18216 -110969,Nc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.17193872,17781 -110986,Cc1ccc(NC(=O)c2sc3nc(CCl)[nH]c(=O)c3c2C)c(C)c1,0,0.51144207,2839 -110991,CCCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13018586,20750 -110999,Cn1c(-c2cc(Cl)ccc2O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.6532017,1075 -111026,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC)C1CCS(=O)(=O)C1,0,0.26241523,11625 -111040,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.06006666,23548 -111051,CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCc2ccccc21,0,0.28594166,10317 -111053,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.3363852,7882 -111065,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.20566085,15374 -111079,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)cc1,0,0.68432176,846 -111085,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1,0,0.35007256,7281 -111088,CSc1ccccc1NC(=O)COC(=O)c1ccc(O)cc1,0,0.14444545,19775 -111103,COc1cc2c(cc1OC)CN(Cc1cc(OC)c(O)c(OC)c1)CC2,0,0.58290637,1799 -111141,O=C(N/N=C/c1ccccc1C(=O)O)c1ccc(COc2cccc3cccnc23)cc1,0,0.4783816,3500 -111148,O=C(CSc1ccccc1C(=O)O)NCc1ccccc1,0,0.07045266,23324 -111159,CCCn1c(SCC(=O)Nc2ccccc2Cl)n[nH]c1=O,0,0.20013653,15779 -111174,COc1ccc(/C=C/C(=O)Nc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.38660136,5946 -111175,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CCCC2)c1OC,0,0.23033173,13654 -111184,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1,0,0.10697308,22031 -111215,O=C(O)Cc1coc2cc3c(cc12)CCC3,0,0.21661611,14598 -111216,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)CCC3)n1,0,0.13138425,20678 -111232,Cc1ccc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c2c1,0,0.15175375,19313 -111250,COc1cc(/C=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1O,0,0.79443175,286 -111254,COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.12997548,20754 -111255,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.06251806,23506 -111266,Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.19132912,16391 -111286,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccccc2)c1,0,0.22522287,14014 -111287,Cc1cc(C(=O)N/N=C(\CCC(=O)O)c2cccs2)c2ccccc2n1,0,0.4672304,3750 -111290,CN(C)S(=O)(=O)c1cccc(-c2nnc3n2CCCCC3)c1,0,0.0682354,23379 -111305,CCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1,0,0.03719247,23737 -111325,COc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.42315403,4837 -111366,CN(CCC#N)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12091081,21289 -111367,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Br)s2)ccc1C,0,0.36898077,6618 -111381,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NC(C)c1ccccc1,0,0.18218872,17060 -111432,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(Br)ccc1O,0,0.41573507,5056 -111440,O=C(O)/C=C/c1cnn(-c2ccccc2)c1,0,0.5448112,2306 -111444,Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.2266641,13914 -111448,CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.1706035,17898 -111458,CCS(=O)(=O)Nc1cc(C(=O)O)ccc1C,0,0.081478365,23040 -111481,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,0,0.28815696,10205 -111482,COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC,0,0.24241051,12876 -111486,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.23457158,13365 -111505,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.26583195,11435 -111511,CN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.30176565,9470 -111514,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.11578162,21578 -111534,CC1CN(C(=O)COC(=O)c2ccc(Cl)nc2)CC(C)O1,0,0.12891236,20825 -111538,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1,0,0.13140666,20676 -111543,NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.17622535,17489 -111553,CN(C)CCCNS(=O)(=O)c1ccc(Cl)s1,0,0.2898304,10106 -111573,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C,0,0.24862091,12484 -111604,NS(=O)(=O)c1cccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.1269526,20939 -111616,Fc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.7010242,740 -111617,CCOC(=S)N/C(=N\S(C)(=O)=O)c1ccccc1,0,0.37320933,6440 -111630,COc1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c(OC)c1,0,0.4237808,4818 -111652,O=C(O)/C=C/c1cccc(OCc2ccccc2)c1,0,0.4343516,4538 -111662,Cc1noc(C)c1COc1cccc(C(=O)NC(C)(C)C)c1,0,0.27318484,11018 -111674,CCCC(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.18627948,16782 -111698,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCc3ccccc32)ccc1Cl,0,0.14124572,19995 -111704,CCN(CC)CCNC(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.19273387,16288 -111719,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OC(F)F)cc1,0,0.2863015,10297 -111762,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)cc1,0,0.11771079,21473 -111777,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1,0,0.20575209,15367 -111808,CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.25827265,11856 -111826,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1,0,0.077020526,23179 -111834,Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C,0,0.16458553,18358 -111849,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cccs1,0,0.14002839,20069 -111884,CN(C)CCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.2765137,10815 -111885,CCOC(=O)CCCNC(=O)CSc1nc2ccc(OCC)cc2[nH]1,0,0.10624905,22070 -111886,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C,0,0.22905815,13742 -111935,Cc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O,0,0.16995232,17947 -111941,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,0,0.09782934,22444 -111956,CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.07584102,23211 -111964,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.23607495,13280 -111979,Nc1ccc(Sc2nc3ccccc3[nH]2)cc1,0,0.43990093,4391 -112008,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.180913,17144 -112016,CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1,0,0.4496403,4137 -112030,Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.061134726,23533 -112041,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2)c1,0,0.24458174,12739 -112047,CC1CCCN(C(=O)COc2ccc(Nc3ccccc3)cc2)C1,0,0.09336381,22616 -112049,CC1CCCC(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)C1C,0,0.11497481,21630 -112051,Cc1nc2ccc(NC(=O)COc3ccccc3)cc2s1,0,0.18237056,17045 -112089,Cc1cc(C(=O)Nc2ncc(C)s2)c2ccccc2n1,0,0.6110432,1462 -112091,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1F,0,0.1895054,16534 -112097,Cc1ccc2nc(SCC(=O)NCc3cccs3)[nH]c2c1,0,0.19548301,16069 -112098,Cc1ccc(OCC(=O)NC(C)c2ccccc2)c([N+](=O)[O-])n1,0,0.30934158,9101 -112116,COc1ccc(N2C(=O)C(F)(F)C2c2cccc(F)c2)cc1,0,0.49532545,3155 -112154,CCCCNc1c(N)n(CCC)c(=O)[nH]c1=O,0,0.22652587,13921 -112207,O=S(=O)(c1cccc(-c2nnco2)c1)N1CCOCC1,0,0.08512561,22935 -112236,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1,0,0.46574616,3777 -112258,O=C(OCc1csc(-c2ccccc2)n1)c1ccc(O)cc1,0,0.36956266,6598 -112267,O=C(COC(=O)C1=COCCO1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12566005,21018 -112275,C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(N)n2)c1C,0,0.3386929,7776 -112286,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.28419882,10425 -112297,CC(OC(=O)c1ccccc1O)C(=O)Nc1cccc(Cl)c1,0,0.24393192,12783 -112305,O=C(CCl)Nc1ccccc1C(=O)NCc1ccccc1,0,0.7758452,367 -112318,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1,0,0.21866043,14461 -112319,Cc1ccc(S(=O)(=O)/N=C(\N)c2ccc(F)cc2)cc1,0,0.3255828,8343 -112327,CC(OC(=O)c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.1142626,21671 -112330,Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1,0,0.1446682,19760 -112331,O=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1,0,0.070842564,23312 -112334,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F,0,0.2800887,10634 -112345,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1,0,0.10436403,22170 -112346,CCCCS(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.26714018,11352 -112375,O=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1Cl,0,0.15332672,19214 -112378,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1,0,0.14214016,19925 -112381,Cc1nc(C/C(=N\N)c2ccc(O)cc2O)cs1,0,0.2784521,10710 -112382,Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1Cl,0,0.2818891,10536 -112385,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1,0,0.42321777,4835 -112386,Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3CC2C(=O)O)c1,0,0.15954179,18745 -112396,CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1,0,0.11985522,21356 -112412,O=C(c1ccc2ncsc2c1)N1CCN(c2ccccc2Cl)CC1,0,0.48488134,3371 -112426,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C,0,0.11027924,21887 -112434,COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.4962692,3139 -112437,COc1ccc(NC(=O)c2cc(Br)c(Br)s2)cn1,0,0.4551218,3992 -112441,CN(N)C(=S)Nc1ccc(F)cc1,0,0.29197615,9991 -112442,Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.4372534,4463 -112457,CCCn1nc(C(=O)OCC(=O)NC(C)c2ccccc2)c2ccccc2c1=O,0,0.24512142,12707 -112487,O=C(NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.20614,15341 -112492,O=C(CSc1ccccc1F)NC(=O)NCc1ccco1,0,0.20307863,15557 -112524,Cc1cc(C)n2cc(CSc3ccc(Br)cc3)nc2n1,0,0.2427309,12859 -112555,CC(=O)c1ccc(NC(=O)C(C)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.1348344,20450 -112602,O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.2732919,11010 -112604,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F,0,0.20663343,15306 -112610,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1896997,16524 -112611,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.4447185,4261 -112626,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c1,0,0.27024406,11183 -112634,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1,0,0.102104336,22250 -112635,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1,0,0.30822232,9164 -112636,Cn1cnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.08454347,22947 -112685,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.054168463,23622 -112705,O=C(Cc1ccc(Cl)c(Cl)c1)NCC1(N2CCOCC2)CCCCC1,0,0.24416,12766 -112720,COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2C)c1,0,0.42099845,4899 -112749,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.17006709,17940 -112763,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.108177826,21989 -112769,CNC(=O)NC(=O)C(C)Oc1ccccc1F,0,0.11053846,21870 -112770,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.09329263,22623 -112775,CCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.43200734,4595 -112776,CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C,0,0.43191713,4603 -112819,COCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.20796542,15209 -112850,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.17131475,17828 -112860,CC(Sc1ccc2ccccc2c1)C(=O)NC(N)=O,0,0.1984395,15874 -112863,Cc1ccccc1NC(=O)c1ccccn1,0,0.31374398,8900 -112864,COC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.48238635,3412 -112894,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1,0,0.1591176,18773 -112895,COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1,0,0.23959313,13058 -112908,CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.10122274,22286 -112909,CN1CC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.047710855,23682 -112915,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(OC)ccc23)C1,0,0.15371925,19190 -112938,COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1,0,0.261367,11673 -112949,COc1ccc(-c2csc(-c3cccs3)n2)cc1OC,0,0.501035,3036 -112962,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC(C)O1,0,0.22405761,14092 -113063,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2OC(F)F)c1,0,0.30808413,9173 -113066,CN(CCOc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.34670404,7400 -113067,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1,0,0.06505634,23455 -113075,O=C(CCNC(=O)c1ccccc1)OCC(=O)c1ccccc1,0,0.15922199,18763 -113084,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1,0,0.4237912,4816 -113106,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.14575683,19691 -113110,Cc1cc(C)c(C)c(S(=O)(=O)N2CCNCC2)c1C,0,0.2958002,9779 -113116,CC(C)CCn1c(COc2ccccc2)n[nH]c1=S,0,0.111335665,21827 -113119,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccccc1F,0,0.26611012,11414 -113146,O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.31787586,8695 -113169,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.121842265,21242 -113170,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12412361,21111 -113171,COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.2928013,9928 -113194,O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.8741293,91 -113201,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O,0,0.5176741,2726 -113217,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(C)cc2)cc1,0,0.19526267,16089 -113279,CC(CC(=O)O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.1801338,17205 -113290,Cc1ccsc1C(=O)OCC(=O)NCc1ccco1,0,0.16548479,18290 -113327,O=C(C1CC(Cl)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.19393666,16185 -113334,O=C(COc1c(CO)cc(Br)cc1CO)NC1CCCc2ccccc21,0,0.17868355,17300 -113347,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccc(O)cc3)CC2)c1C,0,0.36833614,6639 -113378,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.23960507,13055 -113383,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2COc3ccccc3O2)ccc1Cl,0,0.12682714,20954 -113404,CCc1cc(C(=O)O)c(NC(=O)/C=C/c2ccc(OC)cc2)s1,0,0.36877587,6624 -113424,S=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.31415233,8886 -113453,Cc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1,0,0.18620732,16785 -113457,CC1CCCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.1884742,16607 -113469,O=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2,0,0.15306352,19232 -113471,C=CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.4035662,5394 -113504,O=C(NCc1ccco1)c1ccc(C(F)(F)F)cc1,0,0.25533766,12035 -113517,COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc(OC)c1OC,1,0.6219034,1343 -113519,COc1ccc2cc(CCl)c(Cl)nc2c1,0,0.8864176,78 -113530,CC(C)(C)c1csc(NC(=O)c2ccncc2)n1,0,0.24339727,12813 -113574,COC(=O)c1c(C)[nH]c(-c2csc(N)n2)c1C,1,0.4970517,3122 -113583,Cc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1,0,0.04247578,23714 -113626,COc1ccc(OC)c(/C=C/C(=O)NC2=NCCS2)c1,0,0.5435519,2325 -113645,CCC/C(=N\NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1,0,0.57187015,1934 -113664,COc1ccc(CN(C(C)=O)c2ccccc2C(=O)O)cc1,0,0.15971725,18727 -113667,COc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.34211734,7626 -113700,CC(C)(C)NC(=O)NC(=O)CN1CCC(Cc2ccccc2)CC1,0,0.09981193,22357 -113708,CC1(C(=O)O)CCC(C(N)=O)C1(C)C,0,0.15684949,18929 -113746,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.09372745,22599 -113752,CC(C)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.5004118,3050 -113811,CC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1,0,0.4043861,5365 -113825,CN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1,0,0.5430144,2333 -113865,CC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NCc1ccccc1,0,0.1114837,21819 -113878,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.2662479,11402 -113883,COc1ccc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1,0,0.55692655,2112 -113901,Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1C,0,0.21355328,14814 -113903,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09198824,22686 -113912,CCCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O,0,0.15326436,19218 -113944,CC(C)N(C(=O)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.16059266,18674 -113945,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCCCn1ccnc1,0,0.22499245,14029 -113955,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1,0,0.36135808,6897 -113968,CC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,0,0.2567379,11953 -113997,COc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1,0,0.21391673,14786 -114007,CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.51158977,2838 -114016,O=C(O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.16335467,18462 -114021,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.19511218,16098 -114036,Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)no1,0,0.074627034,23237 -114071,O=C(O)Cc1sc(Nc2ccc(F)cc2)nc1-c1cccs1,0,0.37613642,6326 -114086,O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1,0,0.43030998,4646 -114097,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(O)cc1,0,0.62335354,1326 -114117,CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.30934447,9100 -114131,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.38057756,6172 -114146,O=C(O)CC/C(=N\NC(=O)c1ccccc1)c1cccs1,0,0.3247816,8373 -114147,CCOC(=O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC,0,0.32120535,8536 -114163,O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2541773,12114 -114223,CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1cccc(OC)c1,0,0.1560206,19006 -114230,Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1,0,0.20609725,15345 -114255,CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(N)=O,0,0.080510005,23076 -114264,Cc1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)N(C)C,0,0.3247589,8376 -114270,COc1ccc(CCNC(=O)COC(=O)C2CC2)cc1,0,0.17938887,17256 -114277,CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.098554395,22414 -114278,COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.4691641,3704 -114288,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(N)c1,0,0.20942084,15120 -114309,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O,0,0.26348072,11578 -114317,CCN1CCN(C(=S)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)CC1,0,0.12601562,21000 -114330,CC(C)CSc1ccc(S(=O)(=O)NCC(=O)O)cc1[N+](=O)[O-],0,0.14420065,19792 -114363,Clc1ccccc1-c1nc(/C=N/N2CCOCC2)c2ccccn12,0,0.41021666,5202 -114379,CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.24541989,12684 -114394,Cc1ccc(C)c(-n2c(SCC(=O)NC(C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1,0,0.21410705,14772 -114395,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.09106091,22727 -114402,COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.0688068,23364 -114404,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)cc1,0,0.23223683,13519 -114432,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.077269584,23173 -114438,O=C(O)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.17601115,17502 -114476,Cc1cc(C)c(C(=O)COC(=O)c2cccnc2Cl)c(C)c1,0,0.28866506,10171 -114481,O=C(COC(=O)CNC(=O)c1ccccc1F)NCC(F)(F)F,0,0.090747036,22745 -114485,CC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O,0,0.24264726,12863 -114525,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07943659,23100 -114526,Cc1cc(C)c2[nH]c(=O)cc(-c3ccc([N+](=O)[O-])cc3)c2c1,0,0.5955145,1647 -114528,C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.11739756,21493 -114546,COc1ccccc1/C(C)=N/NC(=S)NCc1ccccc1,0,0.45889893,3916 -114571,C=CCNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1,0,0.3233704,8441 -114574,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(C)c1C,0,0.44983676,4134 -114586,CCCNC(=O)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1,0,0.18100892,17137 -114594,CNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.18878725,16579 -114596,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.28328198,10474 -114620,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCC1,0,0.11751848,21488 -114622,COc1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.17334841,17678 -114642,O=C(Nc1ccccc1N1CCOCC1)c1cc(F)cc(F)c1,0,0.33721203,7846 -114655,O=S1(=O)N=C2CCCCCN2C(c2ccc(F)cc2)N1,0,0.09159911,22699 -114659,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.22088495,14307 -114667,NC(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1,0,0.4751909,3566 -114711,COc1cc(OC)cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.22085871,14310 -114726,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.25403565,12128 -114732,COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1Br,0,0.1470621,19598 -114734,COc1cc2c(cc1/C=C/C(=O)O)OC(C)C2,0,0.56481916,2018 -114747,COc1ccccc1-n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.25892988,11817 -114757,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.1843999,16914 -114771,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)CC2)cc1C,0,0.12800676,20883 -114779,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.30738673,9205 -114785,COCC(C)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.36643183,6707 -114801,Cc1[nH]c2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1,0,0.28280503,10496 -114820,O=C(CSc1nccc(=O)[nH]1)NN(c1ccccc1)c1ccccc1,0,0.1836789,16961 -114834,NC(=O)NCc1cccs1,0,0.22076553,14318 -114840,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2n1CC(C)C,0,0.31804314,8691 -114852,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.31705463,8740 -114854,NS(=O)(=O)c1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1,0,0.30602515,9259 -114861,Nn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CC1,0,0.10506968,22135 -114875,CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O,0,0.5233569,2633 -114910,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2O)CC1,0,0.31215417,8971 -114918,COc1ccc(CC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1,0,0.16717173,18174 -114967,CCn1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)c(=O)c2ccc(C)nc21,0,0.3085495,9143 -114969,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1,0,0.116818585,21524 -114974,NS(=O)(=O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.3447048,7498 -114975,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(C)c1,0,0.19857511,15862 -114986,COc1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1,0,0.17775223,17382 -115001,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1,0,0.07845212,23138 -115016,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17307119,17695 -115029,CSc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1,0,0.47903767,3487 -115030,C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O,0,0.58561265,1759 -115051,Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.10795987,21994 -115083,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1,0,0.15821905,18830 -115084,COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1OC,0,0.3318988,8083 -115145,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.15494429,19092 -115147,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.22121376,14285 -115170,O=C(O)c1ccc(Cl)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.044985283,23699 -115178,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCN(C)CC3)o2)cc1,0,0.25461924,12081 -115186,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12,0,0.52850044,2557 -115194,Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21,0,0.3785064,6242 -115201,COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NCCN(C)C)CC4)cc(C)nc23)cc1OC,0,0.49959138,3068 -115219,CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.09164784,22696 -115236,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.326654,8302 -115242,COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1,0,0.12730785,20924 -115258,Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.4008039,5468 -115272,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(OCC)cc3)C4C2=O)CC1,0,0.10272192,22229 -115280,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.094847634,22557 -115281,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.12089045,21292 -115294,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1,0,0.39982605,5502 -115295,CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1,0,0.101639226,22267 -115312,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC,0,0.08709777,22870 -115332,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCCC2)cc1,0,0.12041838,21322 -115349,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c(OC)c1,0,0.11187766,21813 -115426,CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.55107903,2198 -115435,CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccc(OC)cc4OC)CC(=O)N3C2)cc1,0,0.41920808,4955 -115453,COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.11943326,21376 -115457,COc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29963824,9588 -115474,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.076935455,23182 -115500,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1,0,0.1969694,15973 -115514,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1CCc1ccccc1,0,0.20522232,15411 -115555,CCCCSCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.069978945,23337 -115603,CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2,1,0.73089993,563 -115611,O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19526488,16087 -115633,COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1,0,0.19753908,15941 -115638,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21,0,0.4236774,4822 -115657,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(OC)c(OC)c3)ccc21,0,0.081613824,23033 -115703,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.21011181,15075 -115706,CCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.08410193,22963 -115741,COc1ccc(N2C(=O)CCC(C(=O)Nc3cccc(C)n3)C2c2ccc(OC)c(OC)c2)cc1,0,0.2097741,15101 -115746,CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.23095253,13606 -115759,COc1cc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc(OC)c1,0,0.28101164,10582 -115797,O=C(COc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.117792696,21467 -115817,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1,0,0.13967074,20087 -115818,Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1,0,0.13035156,20746 -115844,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC)cc1,0,0.22627261,13938 -115855,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1=O,0,0.121538825,21258 -115873,COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1048482,22150 -115905,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,0,0.21140987,14972 -115977,COc1ccc(CN=C2NN=C(c3ccc(Cl)cc3)CS2)cc1,0,0.6022428,1571 -116003,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1,0,0.14972328,19437 -116014,CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)O,0,0.10103668,22294 -116030,CCOc1ccc(N2CC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)cc1,0,0.14052694,20038 -116033,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.41403732,5093 -116041,CCOc1cc(C2C(C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O,0,0.14217928,19923 -116051,COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1OC,0,0.37456006,6387 -116079,Cc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C,0,0.27713314,10779 -116091,O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.23523495,13335 -116106,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1,0,0.17095836,17865 -116127,COc1ccc(CCC(=O)Nc2sccc2C#N)cc1,0,0.34740713,7369 -116144,CCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.24035454,13017 -116176,COc1cc2c(cc1OC)C(C(=O)N1CCCCC1)C(c1ccccc1F)N(C)C2=O,0,0.4354495,4501 -116180,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1nccs1,0,0.11839466,21439 -116190,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.1906203,16456 -116212,CC(C)Nc1nnc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)s1,0,0.15675326,18937 -116254,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.13743429,20268 -116258,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c(NC(C)=O)c2)CC1,0,0.32205543,8501 -116282,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1,0,0.20478623,15448 -116284,CC(NS(=O)(=O)/C=C/c1ccccc1)c1ccccc1,0,0.4004297,5485 -116285,CSc1ccc(/C=C(/Sc2nnc(-c3ccccc3)o2)C(=O)O)cc1,0,0.45720485,3953 -116286,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1cccc(C(C)=O)c1,0,0.11036937,21879 -116314,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(N)=O)cc1Cl,1,0.25385243,12136 -116317,Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)s1,0,0.24262455,12864 -116347,Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2)no1,0,0.10494168,22146 -116354,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC,0,0.2512842,12304 -116408,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.13829014,20199 -116432,CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1,0,0.4471593,4210 -116439,CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.20693356,15284 -116493,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C2=O,0,0.13066076,20728 -116571,COc1ccccc1/C=N/NC(=S)Nc1cccnc1,0,0.5377118,2425 -116644,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.18186599,17084 -116647,CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.4029596,5407 -116687,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]c1=O,0,0.03332058,23747 -116692,COc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(OC)c1,0,0.37331843,6437 -116764,CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1,0,0.08473465,22941 -116769,NC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1,0,0.14261498,19899 -116798,Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.33261466,8053 -116821,CCOC(=O)Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,1,0.1325352,20609 -116825,COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.15744676,18888 -116841,O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F,0,0.19737871,15946 -116865,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3O)CC2)cc1)N1CCOCC1,0,0.27479818,10901 -116883,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(OC)n1,0,0.4064496,5295 -116895,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.21013771,15072 -116898,CCOC(=O)Cc1cn2c(=O)cc(CSCC(=O)Nc3ccc(C)c(C)c3)nc2s1,0,0.11189622,21812 -116937,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)(C3)C2,0,0.09929565,22381 -116963,CCOc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,0,0.58470887,1773 -116967,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1,0,0.19783609,15914 -116992,O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccccc1F,0,0.18831636,16620 -117036,Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.11524878,21613 -117103,COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16726108,18165 -117104,CCCn1c(N)c(C(c2ccc(C(=O)OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.24314822,12832 -117156,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1,0,0.1713791,17823 -117195,CCCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.26902306,11239 -117247,CCOc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.49470642,3167 -117265,COc1cc2[nH]c3c(=O)n(CCN(C(C)C)C(C)C)cnc3c2cc1OC,0,0.38027602,6182 -117279,Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,0,0.4877566,3313 -117340,CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.3850619,6006 -117401,COc1ccccc1C1/C(=C(/O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1c1cc(C)on1,0,0.39078164,5789 -117403,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.14245437,19910 -117419,Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O,0,0.10354563,22201 -117456,CCCOc1ccc([C@@H]2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC,0,0.39132732,5775 -117458,CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1,0,0.18736432,16701 -117467,COc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.21125282,14983 -117502,Cc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.19548894,16067 -117522,CCCCCCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.32397887,8413 -117535,COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1OC,0,0.18517268,16863 -117551,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C,0,0.16232227,18535 -117555,CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.2651107,11480 -117584,COC(=O)c1nc(NC(=O)c2ccccc2Br)n[nH]1,0,0.21689521,14581 -117588,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(F)cc1,0,0.42228338,4869 -117590,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.15660352,18952 -117612,Cc1ccc(-c2csc(/C(C#N)=C(\O)CCl)n2)cc1,0,0.4747779,3575 -117613,CNC(=O)CNC(=O)Nc1ccc(C)cc1,0,0.1805637,17173 -117618,O=C1CCCC2=C1C(c1ccccc1)NC(=S)N2,0,0.4962028,3141 -117619,Cc1ccc(-n2c(P(C)(=O)O)nc3ccccc32)cc1,0,0.30272445,9431 -117620,COc1ccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)cc1,1,0.49792024,3108 -117631,NS(=O)(=O)c1ccc(N/N=C/c2ccccn2)c([N+](=O)[O-])c1,0,0.61384326,1434 -117656,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.16082758,18656 -117662,Oc1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)c(O)c1,0,0.5846194,1774 -117673,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.16696411,18179 -117680,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(N2CCOCC2)cc1,0,0.15899308,18782 -117699,C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.32431373,8399 -117724,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.2569566,11938 -117731,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.16624,18233 -117747,CCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1OCC,0,0.3686627,6628 -117750,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.6239466,1318 -117776,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.2507288,12346 -117808,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,0,0.35599142,7060 -117819,O=C(CCO)c1ccc(O)cc1,0,0.3195497,8613 -117828,CC(=O)c1c(O)cc(O)cc1CC(=O)O,0,0.20323864,15546 -117832,COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2,0,0.73659635,530 -117840,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,0,0.60171497,1576 -117859,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.1755828,17533 -117860,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.22701797,13879 -117889,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.13226628,20626 -117896,NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.2382915,13140 -117919,O=C(Nc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.0990176,22393 -117921,O=C(NCc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.20268773,15591 -117928,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.22697201,13885 -117933,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.21170817,14939 -117936,CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.17303513,17700 -117957,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.22015534,14361 -117965,CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21,0,0.15071146,19368 -117979,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.22167072,14246 -117993,C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.27483383,10896 -118024,NC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.19956475,15811 -118028,NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.16324085,18469 -118089,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C)s1,0,0.3019949,9460 -118093,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1,0,0.34044218,7697 -118101,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.5701764,1956 -118116,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)c1,0,0.12783667,20894 -118121,Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.15453169,19123 -118189,COc1ccc(CCNC(=S)Nc2ccc(C(C)C)cc2)cc1,0,0.43212858,4591 -118191,S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1,0,0.33776617,7824 -118213,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.17707974,17426 -118220,Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3)nnc2n1,0,0.13814104,20208 -118253,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.1700938,17939 -118267,Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)s1,0,0.2721744,11075 -118302,Cc1cccc(N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)c1C,0,0.14824723,19529 -118335,S=c1nc(-c2ccc(Br)cc2)[nH]c2ccccc12,0,0.69021124,811 -118342,COc1ccc(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1525787,19267 -118343,COc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1,0,0.40006807,5498 -118364,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC(=O)N(Cc2ccco2)C1,0,0.22756597,13845 -118387,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O,0,0.65558594,1052 -118389,C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1,0,0.39247602,5739 -118410,COC(=O)c1cccc2nc3c(C(C)O)cccc3nc12,0,0.6715103,926 -118412,CCC(C)C1NC(=O)C(C(C)=O)=C1O,0,0.28827193,10196 -118466,O=C(COc1ncnc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F,0,0.26445106,11522 -118478,CC(=O)c1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.15981312,18721 -118502,Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-],0,0.14147814,19969 -118512,COc1ccc(Cl)cc1-c1nc(SCC(N)=O)n[nH]1,0,0.20735267,15250 -118516,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)o2)cc1,0,0.14077155,20023 -118557,CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(NC(C)=O)cc3)c2C1,0,0.5213573,2669 -118564,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12,0,0.20955078,15110 -118582,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1O,1,0.6189084,1381 -118618,O=C(O)CCc1nc2ccccc2c(=O)[nH]1,0,0.18653709,16762 -118622,COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1OC,0,0.48575228,3353 -118629,CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21,0,0.46794963,3736 -118652,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.15589236,19017 -118663,Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1,0,0.46594116,3775 -118678,Cc1ccccc1OCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19376846,16200 -118772,O=c1cc(COc2ccc(Cl)c(Cl)c2)nc2sccn12,0,0.36106563,6909 -118774,C=CCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.28393224,10443 -118782,NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.08794791,22843 -118789,O=C(O)c1cccnc1SCc1cn2cc(Cl)ccc2n1,0,0.07112746,23306 -118791,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.090253666,22761 -118795,Cc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Br,0,0.44286126,4308 -118805,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1O,0,0.2705057,11172 -118807,COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC,0,0.53485495,2466 -118814,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC1CCCCC1,0,0.23846605,13129 -118842,Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.36786515,6652 -118851,COc1cc(/C(C)=N/NC(=O)CSc2nc3ccccc3[nH]2)ccc1O,0,0.19487089,16119 -118896,O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21,0,0.86026365,113 -118901,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccc(Cl)cc1,0,0.5138512,2793 -118906,COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)NCCCCCC(=O)O)cc1,0,0.121613115,21255 -118927,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C,0,0.41956142,4946 -118932,COC(=O)C1CN(c2ccc([N+](=O)[O-])cc2)N=C1C(C)=O,0,0.22021753,14358 -118936,COc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CCC3)ccc1O,0,0.7395217,514 -118937,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccncc1,0,0.12634002,20986 -118961,COC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.52390254,2621 -119035,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(O)cc1,0,0.552713,2168 -119054,O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(O)cc1,0,0.86364055,105 -119064,COc1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])c(C(=O)O)c1OC,0,0.42967898,4666 -119065,CCN1CCCC1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.38614744,5962 -119070,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.2692169,11233 -119074,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OCC,0,0.68848854,821 -119078,CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12,0,0.16983691,17959 -119084,Cc1oc2ccc(OCc3ccc(Cl)cc3)cc2c1C(=O)O,0,0.28719485,10245 -119099,CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1,0,0.5866783,1746 -119103,CC(=O)NC(CSc1cc(C)nc2ccc(Br)cc12)C(=O)O,0,0.23209049,13531 -119125,CCCCCCCCS(=O)C1CS(=O)(=O)CC1O,0,0.29535618,9807 -119127,CCCCC(=O)NC(=O)NC(c1ccccc1)c1ccccc1,0,0.3340258,7992 -119131,CC(C)C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.061802465,23518 -119167,COc1ccc(Nc2ccc(OC)cc2)cc1,0,0.4050038,5343 -119169,O=C1COc2ccc(C(=O)CCl)cc2N1,1,0.78561467,315 -119171,O=C(COc1ccccc1)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.4173859,5002 -119172,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)c(OC)cc1Cl,0,0.13717191,20291 -119181,O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1,0,0.20050219,15756 -119200,Cc1ccccc1-n1c(O)c(/C=N/NC(=O)c2ccccc2O)c(=O)[nH]c1=S,0,0.66450673,978 -119207,CCOC(=O)c1cnc2ccccc2c1NCc1ccco1,0,0.2692027,11234 -119219,CN(C)c1ccc(/C=N/NC(=O)CSc2ccccn2)cc1,0,0.4006631,5476 -119223,COc1ccccc1/C=N/Nc1nc(C)cc(C)n1,0,0.64732337,1112 -119224,Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2)n1,0,0.67541224,900 -119231,CCOC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.23663087,13240 -119243,S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,0,0.809813,239 -119277,CC1(C)OC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.47418818,3586 -119305,CCCCOc1ccc(CON(C(C)=O)C(C)=O)cc1Cl,0,0.2458832,12657 -119317,CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.17048521,17912 -119359,COc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O,0,0.30976805,9085 -119374,CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.14577694,19689 -119378,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c(O)c1,0,0.47834378,3505 -119399,CCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1,0,0.44469503,4262 -119408,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.49831086,3100 -119421,CCCCNC(=O)C(=O)NCc1ccncc1,0,0.18285348,17020 -119425,CC(C)C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.057420768,23578 -119436,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(C)(=O)=O)c(C)c1,0,0.492438,3204 -119463,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2,0,0.18424861,16925 -119479,S=c1nc(-c2ccccc2)[nH]c2ccc(Br)cc12,0,0.7049861,712 -119484,Cc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2,0,0.22176678,14244 -119495,O=C(c1c[nH]c2ccccc12)C(F)(F)F,0,0.26640266,11392 -119535,C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.56111324,2060 -119565,CC(SC(=S)N1CCCC1)C(=O)c1cc(Br)ccc1O,0,0.31714413,8732 -119591,COc1ccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.22518815,14015 -119615,Nc1nonc1N/N=C\c1ccccc1,0,0.34557632,7450 -119624,CCOC(=O)c1ccccc1-n1nnnc1C,0,0.17929484,17264 -119629,CC(C)COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1,0,0.20436393,15478 -119635,CC1CC(C#N)N(N(C)C)C1=C(C#N)C#N,0,0.37079617,6538 -119637,O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCN(c3ccccc3)CC2)o1,0,0.6180821,1387 -119639,Brc1cc2c(cc1Br)OCCOCCOCCO2,0,0.37212723,6488 -119641,O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(F)cc1,0,0.27124715,11126 -119651,CC(C)/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.27024427,11182 -119668,Cc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1,0,0.42633298,4758 -119681,Cc1cc(N/N=C/c2ccccc2)nc(N2CCOCC2)n1,0,0.6221116,1341 -119682,CCN(CC)CCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1,0,0.34194237,7637 -119684,CC(=O)/C(N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)=C(\C)O,0,0.18326072,16999 -119687,CNc1n[nH]c(=S)s1,0,0.18904036,16563 -119694,O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1F,0,0.7893845,298 -119696,O=C1CCCCc2sc(Br)c([N+](=O)[O-])c2N1,1,0.41969955,4941 -119706,CC(C)=NOc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.16336615,18460 -119710,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1O,0,0.85264593,144 -119716,CC(C)Oc1ccc(CCC(=O)NNC(=S)NCc2ccccc2)cc1,0,0.30617648,9251 -119728,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.12823716,20868 -119734,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.06499095,23457 -119735,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.26404703,11542 -119740,NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.5848304,1769 -119741,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.46817386,3728 -119761,O=C(NCCCCc1ccccc1)C1CC(c2cccc(F)c2)=NO1,0,0.45130956,4087 -119762,CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,0,0.7022799,733 -119768,COc1ccccc1CNC(=O)C1CC(c2ccccc2F)=NO1,0,0.37514558,6363 -119777,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.5035125,2983 -119794,O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.2602995,11733 -119821,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.12209717,21223 -119829,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.35117203,7236 -119833,N#C/C(=C\c1ccccc1O)C(=O)Nc1cccnc1,0,0.706801,704 -119856,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.07912422,23115 -119869,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.05155475,23651 -119872,CCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.41004544,5207 -119884,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.070060596,23333 -119885,CNc1ccc(Br)cc1C(O)c1ccccc1,0,0.45843738,3923 -119894,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.09078495,22742 -119903,Cc1nc(N)nc(N/N=C/c2ccccc2)n1,0,0.5484121,2252 -119919,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.07155899,23296 -119920,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.08123331,23049 -119923,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.08772854,22852 -119927,CC(=O)CCc1oc2ccc(C)cc2c1-c1ccccc1,0,0.40046105,5483 -119928,Cc1ccc(-c2nnc(N3CCN(C(=O)COc4cccc(C)c4)CC3)c3ccccc23)cc1,0,0.18121804,17130 -119932,COc1ccc(CCC(=O)O)cc1OC,0,0.200811,15733 -119934,CCOC(=O)c1ccc(Oc2cc(C)nc(Cl)n2)cc1,0,0.45795465,3937 -119939,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1,0,0.34702668,7382 -119959,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCCOC,0,0.25278893,12205 -119986,CC(C)[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.063330494,23487 -119989,Cc1ccccc1C(=O)Nc1ccc(-c2nnc(SC(C)C(=O)O)n2C)cc1,0,0.2731314,11023 -119997,COCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C,0,0.45273444,4041 -120008,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.09141517,22704 -120035,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1,0,0.48375267,3391 -120059,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.5564372,2118 -120064,Cc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.22310208,14158 -120072,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1,0,0.44458407,4263 -120075,Cc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)no1,0,0.22945476,13709 -120095,CC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,0,0.36733514,6678 -120109,CC(=O)N1N=C(c2ccc(Br)cc2)OC12CCCC2,0,0.25493827,12062 -120128,CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)O,0,0.14395519,19808 -120137,OCCN=C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.4534971,4020 -120138,CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.44859442,4176 -120145,CC(C)N1OC2CC1c1nc3ccccc3n1C2,0,0.187785,16670 -120149,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1,0,0.29481494,9829 -120156,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@@H]1C(N)=O,0,0.054579098,23618 -120162,COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(F)cc2)c1,0,0.19772567,15923 -120183,COc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1,0,0.50166535,3024 -120187,Cn1c(C(O)c2ccc(Br)cc2)nc(Cl)c1Cl,0,0.44962785,4138 -120224,COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.4760086,3550 -120239,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21,0,0.14671177,19628 -120270,CCOC(=O)CN1C(=N)N(c2nc(NC(C)C)nc(OC)n2)CC1=O,0,0.17442496,17613 -120293,CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1,0,0.46123844,3860 -120300,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1Cl,0,0.500806,3040 -120311,O=C(Cc1ccccc1)NNC(=O)c1ccccc1C(=O)O,0,0.102881946,22221 -120318,COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC,0,0.40802628,5262 -120320,COC(=O)CSc1nc(NC#N)nc(NC(C)(C)C)n1,0,0.23007707,13679 -120344,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NS(=O)(=O)c1ccc(C)cc1)OCO2,0,0.24400072,12779 -120358,O=C(O)c1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1,0,0.39906275,5526 -120363,C=CCOC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.20109731,15711 -120370,CCCNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.11808361,21456 -120374,O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.423084,4843 -120385,COC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-],0,0.4405489,4368 -120417,CNC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.22828582,13799 -120447,CCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(O)c(OC)c1,0,0.4678469,3739 -120458,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1,0,0.2863116,10296 -120465,Cc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C)c1,0,0.10509927,22132 -120472,O=CC(Br)P(=O)(N1CCOCC1)N1CCOCC1,0,0.4035991,5392 -120477,CC1(/[N+]([O-])=C/c2ccc(F)cc2)CCCCC1=O,0,0.3288354,8200 -120481,COc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1,0,0.1709265,17868 -120502,COc1ccc(OC)c(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)c1,0,0.66077685,1009 -120534,CCOC(=O)/C=C(C)\C=C\c1c[nH]c2ccccc12,0,0.55361855,2151 -120555,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3ccccc3)=NO2)s1,0,0.29038095,10073 -120639,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C,0,0.3189224,8646 -120642,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.14828396,19527 -120646,O=C(Nc1ccccc1)Oc1cccc(Br)c1,0,0.31169167,8998 -120662,Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1,0,0.38045865,6177 -120675,COc1cccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1,0,0.2765852,10809 -120687,O=C(O)c1ccc(-c2nc3ccccc3s2)o1,0,0.2506063,12355 -120698,CCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O,0,0.18706019,16730 -120710,Cc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1,0,0.29822648,9649 -120721,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14849621,19512 -120723,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,0,0.2040788,15494 -120742,CC(C)Cc1nc2ccccc2[nH]1,0,0.37193146,6493 -120763,Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)c1,0,0.55546963,2130 -120772,CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O,0,0.4288001,4686 -120781,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.14481899,19753 -120785,Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1,0,0.4220065,4879 -120789,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)NCC1CCCO1,0,0.34788728,7348 -120793,CN1C(=O)C(CCC(=O)O)NC1=S,0,0.093008116,22637 -120843,COc1ccc(/C=C2/S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)cc1OC,0,0.44529846,4243 -120849,O=C(CC(=O)N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1,0,0.55535704,2131 -120856,CC1(/[N+]([O-])=C\c2ccccc2F)CCCCC1=O,0,0.416796,5025 -120867,COc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)ccc1OCC(=O)O,0,0.71637005,650 -120870,O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(O)cc1,0,0.698423,758 -120881,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.29382,9885 -120920,COc1ccc2nc(SCCC(=O)O)cc(C)c2c1,0,0.27062008,11166 -120932,COC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.12681137,20956 -120936,Cc1ccc(N2C(=O)CC(NNC(=O)Cc3ccc(F)cc3)C2=O)cc1Cl,0,0.090983264,22731 -120944,O=C(O)CC/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccccc1,0,0.16929668,17996 -120956,C/C(CCC1CC(C)OC1=O)=N\NC(N)=O,0,0.20628285,15325 -120960,CCCCCCCCCCCCS(=O)(=O)CCC(=O)O,0,0.18810019,16638 -120964,O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccc(F)cc1,0,0.24040408,13011 -120977,O=C(O)CCCN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.3760408,6330 -120980,CN(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCN(C)C,0,0.1189651,21406 -120984,CC(C)(CO)NC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.24554549,12682 -121013,CC(C)c1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1,0,0.40248144,5428 -121014,Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NC2CCCC2)n1,0,0.50010735,3060 -121026,CCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCC,0,0.16313154,18476 -121027,C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCC=C,0,0.20634177,15321 -121028,CCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCC,0,0.12901114,20817 -121041,CC(C)NC(=O)c1onc(CSc2ccccn2)c1C(=O)NC(C)C,0,0.18361749,16970 -121066,CCCN(CCC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,0,0.1527052,19259 -121067,COC(=O)CNC(=O)c1ccc(F)cc1,0,0.13619141,20358 -121076,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1OC,1,0.61928207,1376 -121081,O=C(O)CCCNC(=O)CCCn1nnc2ccccc2c1=O,0,0.04239116,23715 -121120,C=CCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.5062849,2942 -121124,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2O)cs1,0,0.56853926,1977 -121132,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3C)cc2)cc1,0,0.7641793,409 -121134,O=C(O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.20477559,15451 -121138,O=C(Cn1c(NCCO)nc2ccccc21)NCC(F)(F)F,0,0.19676141,15987 -121148,COc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,0,0.36145267,6894 -121174,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1Cl,0,0.20915154,15137 -121184,C/C(=N\NC(=O)Cc1c(C)[nH][nH]c1=O)c1cccc(Br)c1,0,0.19702382,15970 -121190,Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33586273,7904 -121222,COc1ccc(/C(C)=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(OC)c1,0,0.18539625,16846 -121223,C/C(=N\NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc(Cl)cc1,0,0.21624134,14624 -121239,CC1CCN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.21790972,14515 -121262,CC(=O)N1N=C(c2ccco2)CC1c1cc2ccc(C)cc2nc1Cl,0,0.71850926,634 -121270,COc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1,0,0.19301964,16260 -121284,CC(=O)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.28544804,10347 -121293,Cc1oc(C(N)=O)cc1COc1ccc(C(N)=O)cc1,0,0.27296773,11034 -121326,COc1cc(/C=N\NC(=O)C2COc3ccccc3O2)cc(OC)c1O,0,0.7009241,741 -121344,CC(=O)N(C)N(C)c1cc(C)nc(N)n1,0,0.32129252,8531 -121345,CCn1c(C)cc(O)cc1=O,0,0.2667288,11373 -121350,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1[N+](=O)[O-],0,0.37829745,6252 -121359,COc1ccc(CCN2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1OC,0,0.1714719,17817 -121361,CCCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1,0,0.11963451,21363 -121368,COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1,0,0.5105454,2869 -121377,O=C([O-])c1ccn2c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)cc2c1,0,0.48888537,3283 -121385,CCN(CC)c1ccc(/C=N/NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.94159865,27 -121388,Cc1ccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)cc1,0,0.42758635,4723 -121408,CN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C,0,0.46691012,3756 -121416,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,1,0.8595988,117 -121436,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(c2ccccn2)CC1,0,0.28610352,10309 -121442,Cc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1,0,0.5997875,1595 -121468,C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(C)cc1,0,0.3834608,6071 -121471,CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccn1,0,0.74284744,495 -121514,CN(C)Cc1cc2ccccc2c2c1COC2,0,0.44526717,4245 -121523,CC(C)c1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.31535444,8821 -121534,COc1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.46430266,3801 -121546,Cc1cc(C)cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.27466995,10910 -121575,CCOc1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.42821708,4707 -121579,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.43992686,4390 -121582,C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.226665,13913 -121587,COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O,0,0.49834374,3098 -121595,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.6147432,1424 -121647,COc1ccc(CCn2c(O)c(C=Nc3cccc(F)c3)c(=O)[nH]c2=O)cc1OC,0,0.5552767,2133 -121655,COc1ccccc1/C=C/C=N/NC(=O)c1ccco1,0,0.6221191,1340 -121662,O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCN(c2ncccn2)CC1,0,0.1932706,16237 -121665,CC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.17920986,17269 -121675,COc1ccccc1/C=N\Nc1ccccc1[N+](=O)[O-],0,0.74180967,500 -121684,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)C)cc2)cnn1-c1ccccc1,0,0.26240283,11626 -121686,CC(=C/c1ccco1)/C=N/NC(=O)c1ccncc1,0,0.7073524,701 -121688,Cc1ccsc1/C=N/NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.3296775,8167 -121704,Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.5763101,1890 -121718,O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCCC2)o1,0,0.5954079,1650 -121724,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccco1,0,0.2422049,12896 -121727,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)s1,0,0.40452558,5360 -121737,O=C(NC(=S)Nc1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.3854357,5992 -121772,COC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.55672675,2114 -121804,CCCCCN1C=CC=C/C1=C\C=C(C#N)C#N,0,0.4347577,4527 -121864,Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)nc1,0,0.27734056,10767 -121884,CCN1CCOC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O,0,0.17886545,17286 -121885,C=CCN=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C,0,0.5232918,2634 -121916,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.26291844,11604 -121928,FC(F)Oc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1,0,0.47953975,3470 -121969,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1,0,0.22354485,14126 -121971,CC(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1,0,0.2942051,9861 -121989,Cn1cccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1,0,0.15678531,18934 -121998,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccs1,0,0.38633177,5956 -122005,N#C/C(=C/c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.3122886,8966 -122006,COc1cccc(/C=N/n2cnc3cc(C)c(C)cc32)c1OC,0,0.7397864,512 -122022,C/C(=N\NC(=O)Cc1cccn1C)c1ccco1,0,0.20284167,15584 -122032,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.15862651,18805 -122044,COc1ccc(-n2c(O)c(C(C)=Nc3ccc4c(c3)CCC4)c(=O)[nH]c2=O)cc1,0,0.36716083,6685 -122046,Cc1cccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1,0,0.10734119,22014 -122056,CCOP(=O)(OCC)C(O)c1ccc2c(c1)OCO2,0,0.22275047,14186 -122062,COc1ccccc1Nc1nc(NCC(C)C)nc(N)c1[N+](=O)[O-],0,0.5711628,1945 -122086,O=c1ccccn1CCOc1ccc(Cl)cc1,0,0.33255056,8055 -122100,O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1,0,0.6351431,1206 -122105,Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.17275476,17721 -122106,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1cccc2cccnc12,0,0.30238998,9442 -122160,CC(C)Cc1nc2oc3c(NCC(C)O)ncnc3c2c2c1CCCC2,0,0.59492195,1656 -122202,COc1ccc(Cl)cc1CSc1ncn[nH]1,0,0.20073058,15744 -122223,Cc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1,0,0.61338234,1442 -122242,COC(=O)Cc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1,0,0.31982914,8597 -122248,O=C1C2C3C=CC(C3)C2C(=O)N1Nc1ccccc1,0,0.16405354,18403 -122257,CC1(C)Cc2nc3oc4c(SCC(N)=O)ncnc4c3cc2CO1,0,0.3357871,7908 -122265,CNC(=O)c1cccc2nc3ccccc3nc12,0,0.66040844,1014 -122272,Cc1ccc(SCc2nc3ncccn3c2Br)cc1,0,0.37786546,6266 -122274,COc1ccccc1-c1noc(CCCC(=O)N2CCOCC2)n1,0,0.12685081,20948 -122300,CCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21,1,0.875126,90 -122311,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1,0,0.24634653,12620 -122312,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17587638,17513 -122320,CN(C)C(C)(C)/C=C/C(O)(c1ccccc1)c1ccccc1,0,0.69041705,807 -122321,COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12,0,0.38843954,5892 -122351,COC(=O)N/N=C(\C)c1cccs1,0,0.36005232,6942 -122352,CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,0,0.47868314,3495 -122363,Cc1sc2c(c1C)C(=O)NC(c1ccccc1F)N2,0,0.43753326,4451 -122391,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccccc1,0,0.13559747,20395 -122403,CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.35365847,7138 -122407,COc1ccc(-n2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1,0,0.5842525,1779 -122415,CCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccc(C)cc1,0,0.5490556,2233 -122418,O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.3166685,8761 -122421,O=C(CN1CCOCC1)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.633606,1220 -122438,COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)CC2,0,0.59915435,1604 -122453,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1F,0,0.21579172,14659 -122459,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,0,0.5483822,2256 -122460,CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC,0,0.45708212,3956 -122493,O=C1NCCC/C1=N\Nc1ccc(Br)cc1,0,0.3385152,7788 -122503,CCOc1ccc(N=Cc2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)cc1,0,0.5994684,1599 -122511,CC(=NCc1ccco1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.29228514,9971 -122517,Cc1ccc(-n2c(O)c(/C=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1C,0,0.34545237,7462 -122530,COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccco2)C1=O,0,0.536241,2450 -122553,COc1ccc(OCC(=O)NNc2nc3ccccc3s2)cc1,0,0.3800442,6196 -122567,COC(=O)c1ccc(COc2ccccc2/C=N/O)o1,1,0.3986728,5544 -122573,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.7487062,474 -122582,COc1cc2c(cc1OC)CN(C(=O)c1sccc1C)CC2,0,0.52938527,2543 -122606,COc1ccccc1NC1=Nc2cccc3cccc1c23,0,0.73238873,555 -122633,COc1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.45103982,4096 -122645,Cc1ccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.3976362,5578 -122650,CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1,0,0.5325196,2499 -122674,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.24224262,12890 -122675,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccco1,0,0.13401532,20505 -122676,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cccs1,0,0.38132158,6143 -122677,O=C(NCc1nc2ccccc2[nH]1)c1ccccc1F,0,0.32041466,8571 -122685,CCCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5746424,1907 -122688,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.19872591,15849 -122691,COc1ccc2c(=O)c3c(=O)n(Cc4ccccc4)c(C(C)C)nc3oc2c1,0,0.30841345,9151 -122694,Nn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1,1,0.20855816,15173 -122701,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.11901466,21401 -122704,CC1CC(C)CN(C(=S)SCc2nc(N)nc(Nc3ccccc3)n2)C1,0,0.14406042,19803 -122715,CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.8604688,112 -122719,O=S(=O)(Nc1ccccc1O)c1ccc(Cl)nc1,0,0.44205102,4331 -122727,CC(C)CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.4578038,3939 -122733,Cn1c(SCc2cccc(F)c2)nnc1-c1cnccn1,0,0.14790805,19550 -122742,Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=O)C2C)cc1,0,0.30620962,9249 -122757,N#CC1(c2ccccc2)CCC(=O)N1c1ccccc1,0,0.25548407,12025 -122780,COc1cc2c(cc1OC)CN(C(=S)Nc1ccc(Cl)cc1)CC2,0,0.4657449,3778 -122783,CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C(C)O1,0,0.4483025,4187 -122792,Nn1c(SCc2ccccc2F)nnc1-c1ccncc1,0,0.121792935,21247 -122794,COc1ccc(/C=C/c2nnc(NC(=O)C(C)C)s2)cc1,0,0.3562868,7053 -122797,Cc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1,0,0.07841482,23141 -122799,C/C(CC(C)C)=N\Oc1nc(C)cc(C)n1,0,0.26874498,11260 -122802,CCOC(=O)C(CCCP(=O)(c1ccccc1)c1ccccc1)(NC(C)=O)C(=O)OCC,0,0.23590967,13296 -122833,C=CCC(Nc1ccccc1)c1cccc(OC)c1OC,0,0.40608704,5305 -122836,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1ccccc1,0,0.39896777,5532 -122844,Cc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1,0,0.5261993,2586 -122845,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1cnccn1,0,0.3223516,8492 -122855,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCCO)c(=N)c32)cc1,0,0.5696744,1962 -122858,C=CCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.50312287,2989 -122869,CC(C)c1ncc(C(O)c2ccccc2)n1C,0,0.370821,6536 -122892,Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21,0,0.5774942,1879 -122904,N#CC1C(C#N)N2CCCN2C1c1ccc(Br)cc1,0,0.30430913,9348 -122913,COc1ccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1OC,0,0.3435436,7558 -122923,C=CCNC(=S)/C(=C(\[O-])c1ccc(Cl)cc1)[n+]1ccccc1,0,0.46750954,3746 -122944,Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1,0,0.4642955,3803 -122955,O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2)c1ccco1,0,0.28659505,10280 -122964,CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21,0,0.19870676,15850 -122979,COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1,0,0.18086638,17149 -122983,N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1,0,0.39986098,5501 -122986,COc1ccc(CC2(C)OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1,0,0.21260937,14879 -122993,Cc1ccsc1/C=N/NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.3887034,5881 -122996,CCN(CC)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(OC)c(OC)c1,0,0.23884307,13106 -123046,COc1ccc(CN(CCC(c2ccco2)C(C)C)C(C)=O)cc1OC,0,0.19638462,16007 -123061,O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(F)cc1,0,0.78933954,299 -123067,CCC(C)n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.1976315,15932 -123089,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1,0,0.28307462,10485 -123103,FC(F)(F)c1ccc(Cl)c(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)c1,0,0.39671332,5605 -123109,CC(C)n1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.63799876,1189 -123112,C=CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.59316707,1676 -123142,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0,0.20068364,15748 -123143,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0,0.20068364,15749 -123155,COc1ccc(C(CCNC(C)c2ccccc2)C(C)C)cc1,0,0.34250227,7610 -123156,CCC1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1,0,0.5003688,3053 -123165,COc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.12082657,21296 -123175,CCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3,0,0.48631552,3338 -123179,CN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.47711655,3532 -123181,CCC(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,0,0.4865897,3330 -123190,CCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21,1,0.86917275,97 -123195,Cn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.30335683,9393 -123201,COc1ccccc1-c1c(NC(=O)C(C)C)n(C)c2ccccc2c1=O,0,0.5328197,2497 -123222,C=CCn1c(O)c(C(CC)=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.33739638,7840 -123229,Cc1cc(C)n2nc(SCc3ccccc3)nc2n1,0,0.189974,16508 -123233,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O,0,0.43983993,4394 -123253,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C,0,0.3604599,6927 -123259,CN(C)c1cc(Cl)c2nonc2c1N,0,0.3061343,9252 -123286,CCC(=NCCCn1ccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.2659249,11430 -123298,Cn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21,0,0.39288446,5728 -123320,CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.14506151,19731 -123328,N#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21,0,0.45982057,3894 -123329,COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.2165472,14604 -123334,Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1,0,0.3805226,6174 -123339,O=C1NC(c2ccccc2Cl)=N/C1=C/c1ccco1,0,0.70661694,705 -123367,COc1ccc(C2(CNC(=O)c3ccccc3)CCOCC2)cc1,0,0.26436672,11525 -123368,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.07305248,23266 -123371,Cc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.43007916,4656 -123392,CCOC(=O)/C(C#N)=C/N=c1ccc(C)cn1C,0,0.35057405,7256 -123406,COc1ccc(C(CC(=O)N2CCCCC2)C(C)C)cc1,0,0.16466357,18350 -123410,S=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12,0,0.37384334,6418 -123428,O=C(O)COc1ccc([As](=O)(O)O)cc1[N+](=O)[O-],0,0.23396496,13406 -123449,CC(C)C(=O)c1ccc(O)c(O)c1,0,0.3118324,8989 -123454,CCCCOC(=O)c1cc(Cl)c(O)c(OC)c1,0,0.3838152,6055 -123457,Nc1ccc(N=Nc2ccccc2)c2ccccc12,0,0.67426944,913 -123471,Cc1c(-c2ccccc2Cl)nc2ccccc2c1C(=O)O,0,0.3049086,9316 -123474,Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12,0,0.57119906,1943 -123484,CCOC(=O)Nc1ccc([As](=O)(O)O)c(O)c1,0,0.39535087,5643 -123491,Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O,0,0.2240086,14095 -123498,CCCCN1CCNC1=S,0,0.2633084,11588 -123552,O=C1NC(=O)C2(CCc3ccccc32)N1,0,0.26717964,11349 -123586,CCOC(=O)NC1c2ccccc2Oc2ccccc21,0,0.41050693,5190 -123592,CCOc1ccc(NC(=O)Nc2cc(C(C)C)c(O)cc2C)cc1,0,0.50880426,2895 -123605,CC(C)(C)c1ccc(OCC(=O)O)cc1,0,0.20560087,15378 -123617,O=C(O)/C(=C\c1ccccc1)c1ccccc1,0,0.6366874,1197 -123641,O=C(O)C(c1ccccc1)C1(O)CCCCC1,0,0.32204166,8502 -123642,CC(C)Oc1ccc(C(=O)O)cc1,0,0.11507593,21623 -123699,CCCOc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1,0,0.4947671,3165 -123746,C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.42486146,4793 -123750,N#CN=C(N)c1ccccc1,0,0.34600022,7433 -123795,Nc1ccc(Br)cc1Br,0,0.30326018,9398 -123798,C[C@]12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2=O,0,0.26430252,11527 -123803,Cn1c(SCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2C,0,0.10207223,22253 -123810,O=[N+]([O-])c1ccc(/C=C/c2ccncc2)cc1,0,0.49583665,3147 -123855,Cc1cc(OCCCCOc2ccc(C#N)cc2)ccc1[N+](=O)[O-],0,0.43041274,4641 -123869,COc1ccc(C(=O)O)nc1C,0,0.080202065,23086 -123876,O=C(Nc1ccccc1F)Nc1cccc2ccc(O)cc12,0,0.54036653,2381 -123880,C=CCNC(=S)NCC,0,0.37157828,6506 -123889,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1,0,0.23024555,13663 -123890,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1,0,0.23024555,13664 -123949,COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC,0,0.23795879,13158 -123956,CC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.28266966,10504 -123982,CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1,0,0.8088342,242 -124011,CSc1cccc(NC(=O)N2CCN(C)CC2)c1,0,0.26724455,11343 -124024,CN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.29766604,9681 -124056,O=C(NCc1ccco1)Nc1cccc([N+](=O)[O-])c1,0,0.25915015,11796 -124061,Cc1ccc(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.29313597,9909 -124064,Nc1nnc(-c2cccnc2)s1,0,0.20428807,15487 -124118,COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2CO)CN1CC3,0,0.52361494,2629 -124150,c1ccc2[nH]c(-c3ccncc3)nc2c1,0,0.41093206,5181 -124152,COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1,0,0.8014961,263 -124155,CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC,1,0.4893925,3268 -124165,CC(OC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.2050804,15419 -124178,N#C/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.70775414,697 -124180,CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1,0,0.7656836,403 -124183,COc1ccc(Nc2cc(C)nc(N)n2)cc1,0,0.51069397,2861 -124184,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,0,0.66183656,1000 -124190,S=c1[nH]ccn1-c1ccccc1Cl,0,0.23213683,13526 -124213,O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F,0,0.25267437,12212 -124220,CCCCCC(=O)N1CCCCC1,0,0.20110662,15709 -124223,CCCCNCC1CCCO1,0,0.31336164,8918 -124225,O=[N+]([O-])c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,0,0.52085775,2681 -124233,COc1cc(C2NC(=O)C(C#N)=C(Nc3cccc(C)c3)S2)ccc1O,0,0.57058555,1951 -124271,O=C(Oc1ccc[nH]c1=O)c1cccc(Cl)c1,0,0.25595075,11994 -124310,Nc1cccc2c([As](=O)(O)O)cccc12,0,0.4517952,4074 -124316,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.33861667,7780 -124326,O=[N+]([O-])c1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.5332817,2492 -124342,COc1cc(SC)ccc1C(=O)Nc1ccc(Br)cn1,0,0.4560528,3978 -124378,CCOP(=S)(OCC)Oc1cc(C)oc(=O)c1Cl,0,0.19149275,16380 -124384,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1,0,0.51340866,2802 -124418,Fc1ccc(Nc2nnns2)cc1,0,0.1871031,16724 -124432,COc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.41025817,5199 -124439,O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(F)c1,0,0.24610405,12638 -124441,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccccc1F,0,0.24042226,13009 -124443,Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2)n1,0,0.65796614,1033 -124463,CCCCC/C=N/NC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C,0,0.6603417,1015 -124506,Cc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1,0,0.40042642,5486 -124514,Cc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.22072752,14324 -124517,O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C=NCCN1CCCCC1,0,0.20338798,15528 -124518,CCN(CC)c1ccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1,0,0.8171312,221 -124519,CCN(CC)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.24305117,12836 -124534,Cn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1,0,0.29761055,9685 -124541,Cn1nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.21283615,14865 -124564,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccc(Br)s1,0,0.42049813,4913 -124567,COc1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.45807937,3933 -124594,COc1ccc2cc(C3CC(c4cccs4)=NN3C(C)=O)c(Cl)nc2c1,0,0.683212,853 -124596,CCNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2,0,0.21204022,14913 -124622,O=c1ccn(CCCBr)c(=O)[nH]1,0,0.20824923,15190 -124646,O=C(O)Cn1cnc2c(=S)nc[nH]c21,0,0.13966708,20088 -124659,C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)cc1,0,0.36882237,6621 -124673,CCCc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2,0,0.72739977,586 -124689,Cc1cc2nc(/N=C(\N)NC(=O)C(C)C)nc(C)c2cc1C,0,0.4049777,5345 -124696,COc1ccc(-c2nc(-c3cccnc3)no2)cc1OC,0,0.30648136,9237 -124701,CCOC(=O)c1nnsc1N,0,0.19205272,16341 -124703,Cc1cc(O)c(C(C)C)cc1N=Cc1cc([N+](=O)[O-])ccc1O,0,0.7832015,326 -124707,O=C(O)/C=C\c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.49258366,3199 -124749,CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1,1,0.18782717,16665 -124752,Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.31268528,8947 -124756,O=C(O)c1[nH]c(=O)[nH]c(=O)c1F,0,0.09873386,22404 -124767,O=C1CC2(CC(c3ccc(Cl)cc3)=NO2)C(=O)N1c1ccccc1,0,0.3568332,7033 -124813,C=CCn1c(O)c(C(C)=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.5048623,2963 -124836,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3)n2)cc1Br,0,0.5681924,1981 -124856,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1cccc(Br)c1,0,0.13460799,20463 -124859,Cc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)cc1,0,0.37466002,6385 -124874,CCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC,0,0.18227097,17054 -124894,N#Cc1c(N)nc(N)nc1Nc1ccc(Br)cc1,0,0.6064561,1512 -124902,[N-]=[N+]=CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.469769,3686 -124910,COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,0,0.45574182,3986 -124915,COc1ccc(CN2CCOCCOCCOCC2)cc1,0,0.24997532,12392 -124918,O=c1c2c3c(sc2nc(NCCOCCO)n1Cc1ccco1)CCCCC3,0,0.26998633,11196 -124952,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1,0,0.2852538,10361 -124966,COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1,0,0.6776495,885 -124968,Cc1ccc(Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.3311254,8106 -124976,COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,0,0.8461234,160 -124988,Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,0,0.32979023,8164 -125006,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1OC,0,0.73733735,528 -125009,CCCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21,1,0.8706997,95 -125022,CCOP(=O)(OCC)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.29231766,9966 -125032,CSc1ccc(Cl)c(C(=O)Nc2nccs2)c1,0,0.4267549,4747 -125068,C=CCN=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1CC=C,0,0.45212984,4056 -125080,COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccnc1,0,0.2462612,12626 -125084,COC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.25995016,11752 -125087,Cc1cc(SCC(=O)[O-])nc2ccccc12,0,0.2815873,10555 -125102,COc1ccc(C2CN=NC23CCc2ccccc2C3=O)cc1,0,0.60192305,1575 -125120,CN(C)c1ccc(C2CC(=O)C=C(Nc3ccccc3N)C2)cc1,0,0.7572552,437 -125122,Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cn1,1,0.5570883,2106 -125124,COc1ccc(CCNC(=O)CSCC(=O)Nc2ccccc2)cc1OC,0,0.10857609,21964 -125132,O=C(Cc1ccccc1)N/N=C/c1ccc(S(=O)(=O)[O-])o1,0,0.37790722,6265 -125135,Cc1cccc(NCC(=O)N/N=C\c2cccn2C)c1,0,0.34282938,7593 -125161,O=C1NC(c2ccccc2Br)=N/C1=C\c1ccco1,0,0.7586818,428 -125163,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1F,0,0.3661216,6720 -125175,CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1,0,0.38851783,5887 -125186,NC(=O)Cc1ccc2c(c1)[nH]c1ccccc12,0,0.3111176,9032 -125197,Cc1nc(N2CCOCC2)nc(Oc2ccccc2F)c1[N+](=O)[O-],0,0.28059104,10611 -125204,O=C(COc1ccccc1)NNc1nc2ccccc2s1,0,0.369796,6584 -125215,O=C(N/N=C/c1ccco1)C(O)c1ccccc1,0,0.33204347,8072 -125241,CCc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.18367055,16963 -125243,COc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.73412263,547 -125267,CN(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.2708555,11151 -125297,COc1cc(C)nc(NC(=S)N(C)C(=O)c2ccccc2)n1,0,0.34022713,7707 -125302,CC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.22907697,13741 -125311,[O-]c1c[n+](-c2ccccc2)no1,0,0.2719657,11086 -125312,Cc1ccc(NC(=O)CC(N)=S)cc1,0,0.067333825,23406 -125320,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.19119243,16399 -125330,CCCCOc1ccc(-c2ncc(N)cn2)cc1,0,0.28887236,10160 -125348,COc1ccccc1C(=O)N1CCC(N2CCN(c3ccccc3OC)CC2)CC1,0,0.23919097,13083 -125367,C=CCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC,0,0.62859267,1276 -125379,C=CCn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.49956438,3069 -125402,O=[N+]([O-])c1ccc(-c2ccccc2)c([As](=O)(O)O)c1,0,0.490531,3244 -125419,CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1,0,0.8000035,266 -125429,Cc1ccccc1CN1C(=O)C(C)S/C1=N/N=C/c1ccco1,0,0.2222421,14214 -125430,CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2C)C1=O,0,0.4464845,4223 -125446,N#CCC(=O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.6438451,1131 -125452,COc1ccccc1-n1c(-c2cc(-c3ccco3)[nH]n2)n[nH]c1=S,0,0.47423857,3584 -125460,COc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1,0,0.49961,3066 -125473,Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)o1,0,0.2159183,14648 -125480,COc1cccc(NC(=O)C/C(C)=N/NC(=O)c2ccccc2Cl)c1,0,0.23767039,13173 -125526,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.5177019,2725 -125541,COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1,0,0.519851,2692 -125549,Cc1cccc(C)c1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.16627882,18229 -125564,O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cccc(Br)c1,0,0.7812614,338 -125568,CCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.5190711,2708 -125576,CC(C)CCCC(C)CCOC(=O)CN1CCCC1,0,0.26864675,11263 -125620,Cc1cc(=O)oc(C)c1C(=O)Nc1cccc(F)c1,0,0.36551398,6742 -125643,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.24752669,12545 -125644,COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O,0,0.76401657,410 -125673,CCOc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.30547437,9290 -125693,COc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1,0,0.6228492,1331 -125703,O=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.16417205,18389 -125706,CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O,0,0.20939194,15122 -125719,COc1cc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)ccc1O,0,0.29834613,9644 -125739,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.29003143,10097 -125745,Clc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.7237196,606 -125751,CC(C)CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.107188664,22023 -125754,CC1(C)Cc2nc3sc4c(SCC(=O)O)ncnc4c3cc2CO1,0,0.37792957,6263 -125757,O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1,0,0.7102234,689 -125788,CCCCn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.17080215,17885 -125789,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.3910264,5783 -125791,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1C,0,0.16426817,18382 -125794,CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.36756954,6667 -125807,CCCSc1nnc(NC(=O)Nc2ccc(C)cc2)s1,0,0.2004406,15759 -125818,CCc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.3778229,6269 -125834,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1,0,0.3670021,6689 -125836,Oc1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1,0,0.5407934,2375 -125841,CC(=O)/C=C(\C)N=Nc1c(O)[nH]c2ccccc12,0,0.39493644,5660 -125842,O=C(O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.1614548,18607 -125843,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Cl,1,0.68107414,866 -125852,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncccc4[nH]3)cc2)nc(C)n1,0,0.22123618,14284 -125855,COc1ccc(Cc2c(O)nc(SCC(=O)N3CCOCC3)[nH]c2=O)cc1,0,0.05269099,23643 -125905,CCN1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.5421817,2346 -125911,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1C,0,0.20160809,15674 -125915,Cc1ccc(-n2[nH]c(C)c(C=NCc3ccncc3)c2=O)cc1,0,0.20032829,15763 -125918,CSc1cccc(NC(=O)Nc2nc3c(C)cccc3s2)c1,0,0.5771463,1882 -125923,COc1ccc(-c2n[nH]c(C)c2-c2cscn2)c(O)c1,0,0.67335963,917 -125927,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.15221713,19284 -125931,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(F)cc1,0,0.22513792,14022 -125948,CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.3361958,7893 -125949,N#C/C(=C/c1ccco1)C(N)=S,0,0.6831085,854 -125952,Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)=C(N)O2,0,0.21887465,14442 -125960,Cc1cc(C)nc(N2N=C(C(F)(F)F)CC2=O)n1,0,0.36229315,6862 -125988,O=C(CCCCl)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.71900725,631 -125989,Clc1ccc(Nc2ccc(Cl)nn2)cc1,0,0.40567085,5322 -125994,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(OC)cc1,0,0.38092023,6156 -125997,COc1cccc(OC)c1C1=NC(C)(C)CO1,0,0.30914488,9115 -126013,CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.11954219,21367 -126016,O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1642792,18379 -126060,Cc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1,0,0.14043228,20045 -126087,CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.36783543,6655 -126113,COc1ccccc1NC(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.29328725,9902 -126118,CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.15104143,19351 -126124,COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.3534005,7146 -126129,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.14672247,19626 -126148,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1O,0,0.42203462,4877 -126167,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1,0,0.2912542,10036 -126180,COc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3C)CC2)cc1,0,0.35124537,7233 -126186,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.32018417,8582 -126197,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.091470905,22701 -126199,CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.075565204,23218 -126216,COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.09829523,22427 -126241,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1,0,0.25985062,11755 -126303,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1,0,0.12787715,20890 -126324,CCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.2795393,10660 -126348,CCOC(=O)C1CCN(C(c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.17445095,17610 -126368,COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.06078138,23541 -126374,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C)c1C,0,0.092957385,22645 -126401,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)cc1,0,0.114823624,21643 -126406,COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccccc3Cl)c2=O)cc1OC,0,0.3156129,8804 -126422,CCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.262573,11614 -126439,COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.07853293,23134 -126449,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.56451875,2024 -126469,COc1ccc(N2CCN(C(c3cc4ccc(C)cc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1,0,0.45289618,4039 -126477,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.21549422,14685 -126481,COc1ccc(CNC(=O)C(C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.22369024,14117 -126493,COCCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1,0,0.13501368,20437 -126516,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC,0,0.29218033,9978 -126523,COCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.22571185,13979 -126526,COc1ccccc1C(c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.35997865,6943 -126527,COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.24788421,12522 -126537,CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18556482,16825 -126538,COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.39263657,5736 -126559,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1,0,0.2915403,10021 -126569,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1,0,0.30844295,9148 -126611,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1,0,0.134132,20494 -126613,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.09281542,22651 -126652,COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.08694921,22879 -126661,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.11895571,21409 -126699,CCCc1[nH]nc2c1C(c1ccc(OC)c(Cn3nc(C)c(Br)c3C)c1)C(C#N)=C(N)O2,0,0.14317487,19865 -126708,COc1ccc2nc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)sc2c1,0,0.52236974,2651 -126719,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1,0,0.41987622,4934 -126753,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)cc2c1,0,0.1885375,16601 -126783,COc1ccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)cc1,0,0.1729234,17706 -126791,CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)nc1N,0,0.1691942,18004 -126815,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1,0,0.5291287,2548 -126846,O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.20213774,15633 -126855,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.10044658,22322 -126859,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21,0,0.18264084,17035 -126867,COCCNC(=O)C(c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21,0,0.18438011,16916 -126878,O=C(O)c1ccccc1S(=O)(=O)NCC(O)COc1ccc(Br)cc1,0,0.14591132,19678 -126886,COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1,0,0.49440515,3178 -126929,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1,0,0.11708301,21512 -126965,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3cccs3)C3CC3)C2)cc1,0,0.1794796,17249 -126978,N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1,0,0.340648,7690 -126980,C=CCN1C(=O)C2C(C(=O)NC)C3(C)C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.19813544,15886 -127002,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(Br)cc3)cc2c1,0,0.35848182,6984 -127006,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.09518989,22543 -127017,Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1,0,0.31518525,8831 -127019,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC,0,0.35970554,6950 -127095,COC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1,0,0.21076342,15019 -127121,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc23)CC1,0,0.4865445,3334 -127129,CC(=O)Nc1ccc(S(=O)(=O)NCC(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.1780293,17364 -127148,COc1cc(-c2nnc(COc3ccc4cc(Br)ccc4c3)o2)cc(OC)c1OC,0,0.48441237,3379 -127160,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.108873665,21949 -127188,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1,0,0.27840582,10712 -127202,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1,0,0.21522434,14698 -127215,CCOc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O,0,0.59760314,1625 -127219,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.07286153,23268 -127224,Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c(C)c1,0,0.21908823,14425 -127289,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1)c1ccccc1,0,0.11662712,21533 -127315,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.21780708,14524 -127316,CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.110701196,21860 -127326,COc1ccc2cc(CN(Cc3ccco3)C(c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1,0,0.35191926,7207 -127368,COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1OC,0,0.40707535,5281 -127384,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1C,0,0.36195454,6877 -127396,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1,0,0.24731709,12563 -127404,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C)c1C,0,0.3835427,6066 -127424,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1,0,0.1550999,19083 -127469,COc1ccc(OC)c(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1,0,0.23576057,13305 -127483,Cc1cccc(CC2S/C(=N/c3cccc(C)n3)NC2=O)c1,0,0.49490726,3161 -127509,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)cc1OC,0,0.55951995,2079 -127528,Cc1nn(-c2ccccc2)c(C)c1C=O,0,0.47794747,3512 -127547,COC(=O)Cn1c2ccc(Cl)cc2c2nc(C)sc21,0,0.35491213,7101 -127554,O=C(CCc1ccccc1)Nc1cccnc1Cl,0,0.261576,11663 -127563,COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1OC,0,0.36365452,6810 -127572,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cccc(F)c2)C1=S,0,0.19024342,16487 -127581,CCC(=NCC1CCCO1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.23815797,13147 -127589,COC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC,0,0.33981198,7726 -127600,O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1cccc([N+](=O)[O-])c1,0,0.42776376,4718 -127603,C=CCOC(=O)C1=C(C)NC(=S)C(C#N)(CC=C)C1c1ccccc1Cl,0,0.48522025,3362 -127607,CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21,0,0.5190251,2709 -127608,O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1,0,0.24183643,12919 -127620,O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.3690842,6616 -127627,CC(=O)N(CCCN(C)C)Cc1ccccn1,0,0.24741898,12556 -127640,CC1(C)C2CCC(C2)C1C/C=N/NC(N)=S,0,0.5260053,2589 -127666,COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC,0,0.787261,308 -127681,NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.34252992,7609 -127710,Cc1cc(C)n(Cc2ccc(C(=O)NN)o2)n1,0,0.30687955,9222 -127737,Cc1ccccc1-c1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C,0,0.13147394,20671 -127741,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nnc(-c2cccnc2)s1,0,0.21106322,14995 -127742,Cc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCOCC1,1,0.19987378,15792 -127785,COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1,0,0.09947107,22372 -127787,Cc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O,0,0.23211782,13529 -127806,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cccs2)c2cccnc2)CC1,0,0.30830282,9158 -127821,O=C(Cc1ccccc1F)NCC1(N2CCOCC2)CCCCC1,0,0.17777075,17381 -127823,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.5962429,1637 -127843,O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.14064503,20030 -127846,O=C(NC1CC1)C1=C[C@H](c2c[nH]c3ccccc23)C[C@H](OCCCCO)O1,0,0.17945649,17252 -127847,COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1,0,0.066280164,23426 -127874,COC(=O)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09842272,22421 -127885,CC/C(=N\NC(N)=O)c1ccc(OC(F)F)cc1,0,0.3901173,5815 -127894,CC(C(=O)N(C)Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.27508163,10880 -127900,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccccc1C(=O)O,0,0.19602334,16030 -127930,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.16820541,18087 -127931,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1,0,0.13098969,20705 -127932,NC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.4348274,4523 -127959,COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.5033601,2985 -127981,O=C(O)/C=C/C(=O)Nc1ccc(O)cc1,0,0.4209378,4900 -127998,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccccc1Cl,0,0.25551036,12024 -128023,O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1,1,0.32880127,8202 -128068,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.25152415,12279 -128072,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.32268038,8467 -128079,Cn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.2468609,12591 -128092,COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)NC(N)=O,0,0.0826144,23009 -128098,C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.2786043,10702 -128116,CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.38075042,6165 -128122,CCOc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.112098634,21797 -128123,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.1394065,20113 -128125,CN(C)Cc1c(O)ccc2ccccc12,0,0.39662206,5609 -128150,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1,0,0.2042393,15489 -128180,O=C(O)c1ccc2ncc(NC(=O)c3ccc(F)cc3)c(=O)n2c1,0,0.114152215,21676 -128218,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.32349226,8436 -128225,CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)cc1,0,0.26559868,11450 -128226,CCOc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.14640789,19646 -128231,CCN(CC)S(=O)(=O)c1cccc(NC2=NCCCCC2)c1,0,0.20123951,15705 -128232,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1,0,0.29677615,9733 -128253,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.12338232,21150 -128274,NC1=NC(=Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21,0,0.6532983,1074 -128279,Cc1ccc2c(c1)COc1c3ccc(C(=O)NC(C)C)cc3nn1-2,0,0.43021795,4651 -128289,Cc1ccc2c(c1)COc1c3ccc(C(=O)NCC4CC4)cc3nn1-2,0,0.31362316,8909 -128294,CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.28449678,10411 -128295,O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCOCC1,0,0.28961533,10121 -128297,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.211978,14918 -128319,O=C(O)c1cc(N/N=C/c2ccncc2)ccc1Cl,0,0.35693967,7030 -128350,O=C(COc1ccc(-n2ccnc2)cc1)Nc1cccc(F)c1,0,0.25158715,12278 -128351,COc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.10725005,22019 -128360,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.5198265,2693 -128371,O=C(O)c1ccc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.5461393,2289 -128387,COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1,0,0.7089214,693 -128414,CCOCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O,0,0.33106986,8110 -128420,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCCC(=O)C2)c1,0,0.19743104,15944 -128457,Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccc4nsnc34)sc2c1,1,0.20674649,15298 -128463,Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCOCC1,0,0.23742293,13191 -128465,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCC4)c(=O)c3c2)cc1,0,0.3081175,9169 -128466,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1,0,0.30985844,9082 -128470,Cn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.17981306,17225 -128475,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.070028074,23336 -128525,O=c1c2ccccc2c(C=Nc2ccc(O)cc2)c(O)n1-c1nccs1,0,0.73236257,556 -128528,COc1cccc(NC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(OC)c2)c1,0,0.48076335,3441 -128543,COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O,0,0.6925797,797 -128547,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(OC)ccc2OC)c1C,1,0.6011488,1584 -128577,COc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(N)=O)cc1OC,0,0.29192474,9994 -128580,COCCNc1ncnc2c1[nH]c1ccccc12,0,0.37887603,6230 -128583,CC(C)Oc1ncnc2c1[nH]c1ccccc12,0,0.42283815,4855 -128586,O=C(O)c1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1,0,0.11776975,21469 -128594,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.28472096,10394 -128623,Cc1ccsc1/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S,0,0.5136072,2798 -128645,COCC(C)OC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,0,0.87793165,85 -128650,CC1(C)CC2(CCO1)C(Nc1ccccc1)=NC(=S)N2c1ccccc1,0,0.41156158,5163 -128695,Nc1c(C(=O)Nc2ccccc2)sc2ncc([N+](=O)[O-])cc12,0,0.4643648,3799 -128704,CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)c1ccccc1,0,0.40324014,5404 -128714,COc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl,0,0.5337733,2482 -128720,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21,0,0.2706158,11167 -128735,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OCC(=O)O)c(Cl)c1,0,0.7433082,492 -128773,NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Br)cc12,0,0.80816895,243 -128783,NC(=O)C1(c2ccccc2)CCC(=O)N1c1ccccc1,0,0.18260187,17038 -128833,COc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.5527421,2167 -128834,COc1ccc(Cc2nnc(N/N=C/c3ccc(Br)cc3)[nH]c2=O)cc1OC,0,0.49426952,3180 -128866,C[C@@H](C(=O)NCCCCCC(=O)O)n1nnc2ccccc2c1=O,0,0.078266345,23147 -128871,CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1,0,0.32442218,8392 -128877,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(Br)cc3)c12,0,0.32720715,8270 -128879,O=C1CCCc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2O,0,0.3503963,7266 -128887,Cn1cccc1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.35408655,7129 -128889,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.23804525,13154 -128893,COc1ccc(/C(C)=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c(OC)c1,0,0.61925405,1377 -128903,COc1ccc(/C(C)=N/Nc2nc3ccccc3n3cnnc23)cc1OC,0,0.40627187,5299 -128915,Nc1nc(NC(=O)/C=C/c2ccc(F)cc2)nn1-c1ccccc1,0,0.55357647,2154 -128925,Cc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1,0,0.904378,59 -128955,O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccnc1,0,0.14300789,19875 -128961,CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1,0,0.16047174,18681 -128962,O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl,0,0.28072977,10600 -128988,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/C=C/c1ccco1,1,0.7973521,273 -129013,N/C(=N\c1nc2ccccc2o1)NC(=O)c1cccc(Cl)c1,1,0.5274951,2567 -129038,O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1,0,0.773556,376 -129042,C/C(=N\NC(=O)c1ccncc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.27355886,10987 -129062,CC(C(=O)O)n1c(-c2ccn[nH]2)n[nH]c1=S,0,0.10026019,22335 -129118,O=c1c(/C=N/O)coc2ccc(Cl)cc12,0,0.42853782,4696 -129121,NNC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.3703318,6558 -129130,CC(=O)Nc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.081541285,23036 -129141,NC(=S)N/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,1,0.71174395,680 -129166,COc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.39146048,5771 -129180,CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2NC(C)=O)s1,0,0.5109934,2853 -129213,COc1cc(OC)c(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c(OC)c1,0,0.41127014,5169 -129220,COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(OC)c1OC,0,0.4661728,3771 -129222,CC(C)c1ccc(N2C(=O)CC(NNC(=O)c3ccccc3Cl)C2=O)cc1,0,0.28559333,10340 -129252,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1C,0,0.62061965,1357 -129258,CC1=NNC(=O)C1CC(=O)N/N=C/c1cccs1,0,0.37242338,6474 -129303,O=C(N/N=C/c1cccc(O)c1)c1ccccc1O,0,0.72136205,621 -129369,CN(C)CCCN(CCCN(C)C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22454712,14057 -129374,COc1ccc(N)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.38145995,6138 -129381,O=S(=O)(Nc1n[nH]c(C(F)(F)F)n1)c1ccccc1,0,0.15449122,19128 -129384,COC(=O)CCSCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.04447887,23703 -129412,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.3271684,8274 -129418,C/C(CCC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.19985442,15795 -129476,CCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.155136,19080 -129481,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC(C)(C)C)c1,0,0.21073796,15022 -129519,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl,0,0.114433885,21664 -129524,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2O)cc1[N+](=O)[O-],0,0.7195883,627 -129526,CC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(=O)O)CC1)C(=O)C2,0,0.12589341,21006 -129543,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)cc1,0,0.05061347,23658 -129544,CCC(C)NC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.06427199,23471 -129561,Cc1cccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.0805969,23072 -129580,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21,0,0.2689739,11242 -129638,Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.1451869,19720 -129657,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O,0,0.08700073,22876 -129662,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.058025725,23572 -129677,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1,0,0.121831015,21244 -129680,CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1,0,0.2891142,10146 -129710,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,1,0.26260233,11613 -129750,COc1cccc(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1,0,0.33320603,8028 -129756,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN(C)CCc1ccccc1)cn2C,0,0.15081103,19363 -129759,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.14287119,19884 -129792,Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.2199822,14368 -129816,CC(C)(C)c1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.3044861,9338 -129853,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.29700878,9721 -129860,CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.3168017,8757 -129890,CC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2,0,0.12814999,20877 -129898,CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)NCC1CCCO1,0,0.20510381,15417 -129912,NC(=O)CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.11455808,21658 -129923,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.10899128,21938 -129950,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.17079853,17886 -129971,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.16193151,18564 -130000,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.20514205,15414 -130057,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.39711064,5595 -130059,c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.15746155,18885 -130064,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1,0,0.19533794,16080 -130066,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.39922088,5522 -130069,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.14073254,20025 -130087,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.29560977,9792 -130113,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.33562204,7916 -130123,CC(C)(C)[C@@H]1C=C(C(N)=O)O[C@H](OCc2ccc(CO)cc2)C1,0,0.21256648,14882 -130133,C[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.20943303,15119 -130171,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.11390908,21690 -130181,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.11097221,21845 -130205,N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O,0,0.5818771,1816 -130226,N=C(N)n1c(N)nc2ccccc2c1=O,0,0.23016277,13672 -130228,C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O,0,0.5530326,2163 -130267,CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.15348254,19203 -130283,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCOC(C)C,0,0.24559404,12676 -130311,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C(CO)CO,0,0.35242936,7187 -130321,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.25513557,12049 -130354,C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.32848313,8214 -130361,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O,0,0.1408941,20016 -130369,CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.46627623,3769 -130381,COCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.13580632,20383 -130393,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.24685696,12593 -130396,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.18330646,16995 -130398,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)C4CCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.2629783,11602 -130399,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.35049742,7259 -130421,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.16664723,18200 -130429,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N=C3N1,0,0.3142528,8880 -130441,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O,0,0.24733576,12561 -130449,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.16630293,18228 -130453,C=CCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC,0,0.303666,9381 -130459,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1,0,0.29379538,9887 -130464,CCCCN1C(N)=NC[C@@H]1Cc1ccc(O)cc1,0,0.124085136,21114 -130474,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cccc(C(F)(F)F)c1,0,0.5757028,1896 -130482,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cccc(C(F)(F)F)c1,0,0.640466,1168 -130488,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.5954812,1649 -130518,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1C(=O)O,0,0.3240819,8408 -130519,COc1ccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1,0,0.23360632,13429 -130544,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1CSc1ccccc1,0,0.6471599,1114 -130551,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccccc1F,0,0.5340129,2476 -130553,CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.2149474,14713 -130583,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1COc1ccc(F)cc1)c1ccc(Cl)cc1,0,0.5070811,2925 -130588,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccccc1,0,0.4057885,5319 -130640,O=C(Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1)NCc1ccccc1,0,0.3285798,8211 -130642,O=C(Nc1nnc(-c2ccc(F)cc2)s1)Nc1ccccc1F,0,0.38720235,5927 -130646,O=C(N/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccccc1,0,0.4850524,3366 -130657,O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.24339913,12812 -130673,Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccc(C(=O)O)cc1,0,0.48713833,3320 -130696,COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(OC)c1,0,0.53045493,2529 -130697,CCOc1ccc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)cc1OC,0,0.54241306,2341 -130705,O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.31165496,9000 -130750,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCCO)ncnc4c23)CO1,0,0.53783244,2423 -130763,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.5393514,2401 -130767,COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.44169626,4341 -130786,O=C(Nc1nnc(COc2ccccc2)s1)Nc1ccccc1F,0,0.3040228,9364 -130794,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(O)c(O)c1,0,0.31871107,8656 -130798,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1,0,0.43550846,4499 -130809,C/C(=N\Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,1,0.26493973,11491 -130857,COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccccc3)nc3cc(C(=O)O)ccc32)cc1,0,0.44398874,4279 -130858,O=C(Cc1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.20547685,15386 -130863,COc1cc(OC)c(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.4374647,4452 -130876,Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1,0,0.58321136,1794 -130881,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1,0,0.18378659,16955 -130889,COc1cc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc(OC)c1OC,0,0.4059875,5311 -130899,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccc(OC)cc3)[nH]c2c1,0,0.44872788,4172 -130909,CC(C)Oc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1,0,0.2205466,14341 -130936,COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.15413843,19153 -130941,CN(C)CCCn1c(N)c(C#N)c2nc3ccccc3nc21,1,0.8769733,87 -130945,O=C(CCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.060980953,23536 -130958,NC(=O)N/N=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,0,0.4386288,4424 -130966,Cc1cc(C)c2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1,0,0.25222898,12231 -130969,Cc1nc(N)sc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.37173265,6499 -130973,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.32362422,8428 -130979,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1c[nH]c2ccccc12,0,0.82445234,202 -130980,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.36855143,6631 -131000,CCc1ccc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1,0,0.5307041,2522 -131010,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccc(O)cc3)sc2=O)c1,0,0.48480815,3373 -131014,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.7697394,389 -131035,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1,0,0.3804058,6179 -131044,COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccco2)cc1,0,0.16544962,18297 -131071,N#CC(C#N)=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21,0,0.38759843,5917 -131074,Cn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc21,0,0.57547426,1899 -131083,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.41806158,4989 -131092,O=C(NC1CCS(=O)(=O)C1)c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.51597,2755 -131134,COc1ccccc1-c1cc(C(=O)NN)[nH]n1,0,0.39200562,5751 -131149,CS(=O)(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.21631165,14621 -131155,Cc1cc(-c2onc(C)c2C(=O)O)no1,0,0.16953793,17978 -131156,Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl,0,0.6036326,1552 -131160,O=[N+]([O-])c1cccnc1Oc1ccccc1F,0,0.3112815,9023 -131171,COc1ccccc1NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.39435506,5683 -131180,CCOc1ccccc1N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1,0,0.6783934,880 -131191,CCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1,0,0.39377108,5700 -131199,CCOC(=O)N1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.16328605,18467 -131201,COc1ccc(NC(=O)c2cccs2)cn1,0,0.2985387,9636 -131216,COc1ccccc1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.36774004,6662 -131219,CN(CCc1ccccn1)C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.14918795,19471 -131225,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2F)c1,0,0.14599803,19670 -131227,O=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.21270688,14870 -131292,COc1ccc(C(=O)Nc2c(C(C)(C)C)nn(C)c2C(C)(C)C)cc1,0,0.37860918,6237 -131310,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.13195719,20642 -131326,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1ccccc1,0,0.40760162,5271 -131328,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(F)cc2)n1,0,0.17814891,17357 -131330,N#CCSc1nc2ccccc2o1,0,0.3335743,8012 -131356,Cc1cc(C)cc(NC(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.27967972,10652 -131361,CC(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N,0,0.35456234,7114 -131368,Cc1cc(C(=O)NNc2ccc(F)cc2)no1,0,0.3261752,8320 -131386,Cc1nc([N+](=O)[O-])cn1C(C)C,0,0.34553972,7454 -131404,O=C(CSc1ccc(Cl)cc1)Nc1ccc(C2SCCS2)cc1,0,0.33009312,8154 -131417,CCCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cnn1-c1ccccc1,0,0.45925674,3906 -131436,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(F)cc1F,0,0.3008087,9524 -131444,Cn1cnc([N+](=O)[O-])c1Sc1ccc(C(C)(C)C)cc1,0,0.4893561,3269 -131461,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.22404805,14093 -131469,COc1ccc(-n2nnnc2/C=C/Nc2cc(C(F)(F)F)ccc2OC)cc1,0,0.6323669,1233 -131471,CCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N,0,0.5474034,2272 -131474,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1,0,0.112165965,21791 -131513,Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1,0,0.2282401,13803 -131528,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Br)c1,0,0.38773134,5915 -131531,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.4196581,4942 -131532,N#CC(C#N)=C/C=C(\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.7303908,570 -131547,CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1,0,0.71328545,668 -131548,Cc1ccc(C(=O)COc2cc(C)nc3nncn23)cc1,0,0.3062192,9248 -131570,Cc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.25909498,11804 -131573,CCCCNC(=O)O/N=C(\N)CS(=O)(=O)C(C)(C)C,0,0.31272835,8944 -131574,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1cc(Cl)cc(Cl)c1,0,0.41246855,5138 -131582,COC(=O)c1cnc2c(c(C)nn2C)c1OC,0,0.41224954,5148 -131603,CCCc1ccc(C(=O)NC(=O)c2ccccc2O)cc1,0,0.6408148,1161 -131610,COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1,0,0.38630527,5958 -131632,Cc1ccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1C,0,0.36974555,6589 -131636,Cc1nc(-c2ccccc2)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl,0,0.6922716,798 -131645,COc1cccc(-c2c(C#N)c(SC)nc3cc(C)nn23)c1,0,0.56676584,1993 -131648,C#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.17333423,17679 -131663,CC1CN=C(Nc2ccc(F)c(Cl)c2)S1,0,0.29588804,9773 -131676,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.13645008,20348 -131732,COC(=O)C/C(N)=C(\C#N)C(=O)OC,0,0.2577245,11895 -131740,O=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1,0,0.560415,2070 -131743,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1,0,0.46003523,3887 -131749,NC(=O)c1ccc(OCC(F)(F)F)nc1,0,0.28215817,10531 -131789,Nc1ncnc(Nc2ccccc2Cl)n1,0,0.3466535,7402 -131810,CC(C)(C)c1nc(N)nc(=O)[nH]1,0,0.1916196,16370 -131814,Cc1[nH]c(=O)c(C#N)c(C)c1Cl,0,0.50270855,2994 -131818,COc1ccc(C(=O)O/N=C(/c2cccs2)C(C)(C)C)cc1,0,0.33240944,8060 -131827,O=C(c1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.2121867,14907 -131836,O=C(NNc1ccc(-c2csnn2)cc1)c1ccccc1C(F)(F)F,0,0.4598527,3893 -131842,Cc1cc(C)cc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1,0,0.10386318,22192 -131848,COc1ccc(CCN2C(=O)CSC2=Nc2ccc(C(C)C)cc2)cc1OC,1,0.3943935,5681 -131852,Cc1nn(-c2ccccc2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O,0,0.3173567,8721 -131853,Cc1ccccc1S(=O)c1ccccc1C(=O)O,0,0.16596381,18260 -131901,Cc1ccc(NC(=S)Nc2ccccn2)cc1C,0,0.34365007,7549 -131906,O=C(CC(C(=O)O)c1ccccc1)c1cccs1,0,0.23482083,13355 -131911,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.28592923,10318 -131919,Cc1ccccc1NC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O,0,0.21471624,14735 -131931,Clc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,1,0.70706356,703 -131942,CN(C)NC(=O)c1ccc([N+](=O)[O-])s1,0,0.66688365,958 -131965,COc1ccc(C2c3ccsc3CCN2C(=O)NC(C)(C)C)cc1,0,0.16023715,18697 -131975,C/C(=N\NC(N)=O)c1ccccc1Cl,0,0.45171842,4075 -131991,CCOC(=O)N1CCN(c2ccccc2OC)CC1,0,0.2538535,12135 -131995,CC(C)(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.21208319,14910 -132001,COC(=O)Cc1cccc2c(=O)c3ccccc3oc12,0,0.25363636,12149 -132011,CN(C)NC(=S)Nc1cccc(Cl)c1,0,0.38052613,6173 -132060,N#CCC(=O)NNC(=S)NC1CCCC1,0,0.38059142,6171 -132103,Cc1ccc2ncnc(Oc3ncccc3[N+](=O)[O-])c2c1,0,0.5619528,2044 -132155,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1,0,0.63267344,1230 -132156,COCCCNC(=S)NNC(=S)Nc1ccccc1,0,0.38493246,6014 -132169,Cc1ccc(Cl)cc1NC(=S)NN,0,0.410788,5187 -132183,Fc1cccc(NC(=S)NCc2ccccc2Cl)c1,0,0.22443183,14066 -132186,CN(C)C(=S)NC(C)(C)C,0,0.3941868,5686 -132206,CC1(C)CC(=O)C(N=Nc2c(F)cccc2F)=C(O)C1,0,0.10100416,22296 -132207,CSc1nc2c(C)c(C)c(C)c(C)c2[nH]1,0,0.342364,7615 -132223,CC(=O)/C(N=Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C)=C(\C)O,0,0.51102006,2851 -132224,CCCCNC(=S)Nc1ccc(F)cc1,0,0.2459741,12652 -132228,Cc1ccnc(NC(=O)CSc2ccccn2)c1,0,0.20059726,15753 -132232,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccco1,0,0.5551848,2134 -132254,COc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.4007624,5471 -132266,Cc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.5696767,1961 -132302,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O,0,0.19112812,16406 -132345,CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.31952032,8615 -132372,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccccc1Cl,0,0.24677065,12600 -132395,Cc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,0,0.2522621,12228 -132422,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C,0,0.18094622,17140 -132428,COc1cccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)c1,0,0.3188564,8650 -132434,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccccc1F,0,0.44531825,4242 -132488,CCC(=O)c1ccc(SC(=O)N(C)C)cc1O,0,0.26130736,11676 -132500,CCN(CC)S(=O)(=O)c1ccc(-c2csc(C)n2)s1,0,0.1863108,16778 -132534,CNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.53702796,2435 -132583,C=CCn1nc2n(c1=O)-c1ccccc1SC2,0,0.19923793,15831 -132586,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4)CC3=O)sc2n1,0,0.34172267,7647 -132587,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.32440343,8394 -132604,N#Cc1cc(N)ccc1-n1cccc1,0,0.41315734,5118 -132607,O=c1n(Cc2ccccc2)nc2n1-c1ccccc1SC2,0,0.3030368,9412 -132625,C=CCOc1ccc2c(c1)c(=O)cc(C(=O)O)n2CC,0,0.22532165,14006 -132629,C=CCNC(=S)NC(=O)c1csc([N+](=O)[O-])c1,0,0.54772925,2265 -132630,O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)cc(Cl)c1,0,0.470005,3680 -132655,COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)n1C,0,0.18838814,16614 -132679,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(C)cc1,0,0.45521623,3990 -132685,CC(=O)Nc1ccc(C)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.2700094,11195 -132695,CC(=O)c1cnn(-c2ccc(Cl)cc2)c1C,0,0.3353363,7930 -132704,CC(C)(C)SCCNC(=O)/C=C/c1ccccc1,0,0.42041728,4914 -132719,Cc1ccc(/C=C2/N=C(c3ccccc3)NNC2=O)cc1,0,0.736365,533 -132729,COc1cccc(N2CC(=O)Nc3c(oc4nc(-c5ccccc5)cc(C)c34)C2=O)c1,0,0.7187498,633 -132802,Cc1ccc(F)cc1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.2927277,9934 -132844,Cc1cc(C)cc(NC(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1,0,0.39477077,5671 -132896,CCOC(=O)C(=CNc1cc(OC)ccc1-n1cccc1)C(=O)OCC,0,0.38628662,5959 -132911,Cc1ccc(NC(=S)NC(C)(C)C)c([N+](=O)[O-])c1,0,0.29913783,9607 -132939,Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(F)cc1,0,0.17116892,17845 -132946,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1ccc(F)cc1,0,0.34403065,7537 -132950,CSCC(=O)Nc1ccc(F)c(Cl)c1,0,0.25317404,12183 -132964,CC(C)CNC(=S)NC(=O)c1csc([N+](=O)[O-])c1,0,0.54125744,2368 -132975,COC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C,0,0.20995212,15086 -133018,CCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,0,0.21145163,14965 -133077,CNC(=O)n1cc(C)c(-c2cccs2)n1,0,0.31564516,8803 -133089,CNC(=O)Nc1cc(NC(=O)NC)cc(C(F)(F)F)c1,0,0.28439522,10414 -133094,CN(C)c1cc(-c2cccc([N+](=O)[O-])c2)oc(=O)c1Cl,0,0.5175918,2731 -133099,COC(CNc1ccc([N+](=O)[O-])c(NCC(OC)OC)c1C#N)OC,0,0.25449067,12089 -133102,CCc1c(C#N)sc(C(N)=O)c1CC,0,0.40343928,5397 -133104,Cn1nc(OCC(=O)O)cc1C(F)(F)F,0,0.16617657,18243 -133112,CNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)O)c12,0,0.24007802,13031 -133118,CC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1,0,0.29354444,9895 -133129,CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1,0,0.21938044,14409 -133135,CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C,0,0.30690965,9221 -133136,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1ccc(F)cc1,0,0.12153125,21259 -133160,CSc1sc(C#N)c2c1/C(=N\O)CCC2,0,0.5032764,2986 -133168,CC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1,0,0.29320803,9906 -133172,COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/O,0,0.2904306,10069 -133178,CC(C)(C)c1ccc(C(=O)/C(C#N)=C/c2cccs2)cc1,0,0.65974474,1021 -133185,Cc1oc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2,0,0.30044326,9541 -133224,Cc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.42135802,4893 -133241,CN(C)/C=N/N(C)c1ncccc1[N+](=O)[O-],0,0.23149325,13577 -133243,COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1,0,0.44375905,4287 -133249,Cc1ccc(Cc2cc(-c3ccc(C)cc3)n[nH]c2=O)cc1,0,0.49025849,3253 -133264,COc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1,0,0.4125659,5134 -133294,Cc1ccc(S(=O)(=O)NCc2c(Cl)cccc2Oc2ccccc2)cc1,0,0.507586,2917 -133366,CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N,0,0.49230787,3206 -133390,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F,0,0.31082323,9039 -133391,Cc1c(Br)c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)nn1C,0,0.42402685,4812 -133398,CCOC(=O)c1cc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)on1,0,0.5497277,2225 -133422,CSc1nnnn1-c1c(C)cccc1C,0,0.23420349,13389 -133427,OCCNNC(=S)NC1CC2C=CC1C2,0,0.24402119,12776 -133434,COc1cc(/C=N/NC(=S)NCC2CCCO2)cc(OC)c1OC,0,0.44013986,4382 -133443,COCCCNC(=S)Nc1c(C)cc(C)cc1C,0,0.34781235,7352 -133456,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.4025419,5423 -133470,COC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1,0,0.30042708,9542 -133478,CCOC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.30392158,9371 -133486,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.16509995,18318 -133490,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.7362116,535 -133505,O=C(Nc1ccc(OC(F)(F)F)cc1)Oc1ccccc1N1CCOCC1,0,0.25287148,12197 -133506,COc1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC,0,0.3988251,5539 -133527,FC(F)(F)c1ccc(-n2cn[nH]c2=S)cc1,0,0.18021496,17199 -133538,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)N,0,0.21576266,14663 -133553,CN(C)CCCN=C(NO)c1ccc(Cl)cc1Cl,0,0.33811533,7807 -133560,Cc1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1,0,0.5501515,2216 -133596,CN(C)c1ccc(/C=C/C#N)cc1,0,0.6928156,794 -133604,CC(=O)c1nnn(-c2cccc(C#N)c2)c1C,0,0.1540237,19164 -133606,Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1,0,0.4284753,4700 -133632,O=C(O)CCCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.15005901,19418 -133650,CCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,0,0.32895246,8196 -133671,Cc1cc(/C(N)=N/OC(=O)c2ccccc2Cl)no1,0,0.3405447,7694 -133698,CN(C)/C=N/NC(=O)c1ccccc1Cl,0,0.48906162,3276 -133706,CC(C)NC(=O)CSc1nnc(CNC(=O)OC(C)(C)C)n1C,0,0.09798281,22438 -133709,FC(F)(F)c1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.48800835,3308 -133710,Fc1cccc(-c2csc(-c3ccno3)n2)c1,0,0.39896652,5533 -133717,CC(C)(C)c1cc(C(=O)NNC(=O)Nc2ccccc2)n(Cc2ccccc2)n1,0,0.277891,10745 -133808,Cc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1,0,0.1678872,18115 -133816,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)cc2)cc1,0,0.54366356,2322 -133860,Cc1cccc(C)c1NC(=S)N1CCOCC1,0,0.2246945,14049 -133900,O=C(O)CSCC(=O)NCc1csc2ccc(Cl)cc12,0,0.043184783,23711 -133910,COC(=O)c1sccc1NC(=O)c1cccs1,0,0.2244843,14063 -133917,O=C(N/C=C/c1ccco1)Nc1cccc(Cl)c1,0,0.5831102,1796 -133936,CC(C)(C)C(=O)NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.26063022,11713 -133944,CN1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,0,0.6908073,804 -133950,COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccccc2)cc1,0,0.51680267,2745 -133952,CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccc(F)cc1,0,0.34913984,7310 -133958,N#CCc1cc2ccc3cccc4ccc(c1)c2c34,0,0.7403544,507 -134012,Cc1cc(C)c2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1,0,0.6907886,805 -134017,FC(F)(F)Oc1ccccc1-c1nnc(-c2cccc(C(F)(F)F)c2)o1,0,0.4780118,3509 -134071,O=C(/C=C/c1ccccc1Cl)Nc1ccccc1,0,0.64058954,1167 -134080,Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3,0,0.65838146,1028 -134099,O=C1CNC(=S)N1CCc1ccccc1Cl,0,0.18408471,16933 -134101,CSCC(O)Cn1ncc2ccccc2c1=O,0,0.1844236,16912 -134115,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1,0,0.23964852,13053 -134123,CS(=O)(=O)c1[nH]nc(-c2cccc(Cl)c2)c1C#N,0,0.49973062,3064 -134132,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1,0,0.32560524,8341 -134133,COCCCNC(=S)Nc1ccc(C)cc1,0,0.35721105,7016 -134137,COC(=O)CCCCCCCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.1710629,17850 -134158,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1,0,0.23261666,13496 -134165,FC(F)(F)c1cccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)c1,1,0.108687274,21957 -134177,CCCc1c(C)nc(-c2ccc(C)cc2)nc1OC(=O)N(C)C,0,0.35747054,7010 -134179,CCCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O,0,0.22551505,13990 -134228,Cc1cc(OC(=O)N(C)C)nc2c1c(C)nn2C,0,0.2549654,12059 -134251,CCOc1ncnc2c1sc1nc(C)cc(C)c12,0,0.6024615,1569 -134264,Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2ccccc2)c1C,0,0.5533157,2156 -134265,Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2cccc(Cl)c2)c1C,0,0.5928735,1683 -134303,COC(=O)c1c(C)noc1-c1ccc(Cl)cc1,0,0.27366775,10980 -134327,COCC(C)NC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.23523362,13336 -134342,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1ccccc1,0,0.33278042,8046 -134345,CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)no1,0,0.29282948,9925 -134358,O=S(=O)(CC(O)COc1ccc(Br)cc1)c1ccccc1,0,0.33274394,8048 -134361,COc1ccc(-n2nc(C)c3onc(C)c3c2=O)cc1,0,0.32126725,8534 -134370,CCOC(=O)c1cc(-c2csc(COc3ccc(Cl)cc3)n2)on1,0,0.28244704,10516 -134379,Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.39378744,5699 -134417,CC(C(Sc1ccccc1N)c1ccccc1)[N+](=O)[O-],0,0.302492,9437 -134425,CC(C)(C)c1ccc(NC(=O)Nc2ccc3ccccc3n2)cc1,0,0.50252354,2998 -134432,O=C1CSC(c2ccccc2F)N1,0,0.18629839,16779 -134450,Cc1nc(-c2cccc(Cl)c2)n[nH]1,0,0.31623495,8775 -134469,Cc1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1,0,0.4329337,4572 -134501,Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1,0,0.2735481,10988 -134502,O=S(=O)(CC(O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.38424402,6037 -134504,O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1,0,0.33353248,8015 -134511,CCOC(=O)c1cc(C#N)c(SC)nc1C,0,0.3199421,8593 -134526,COc1cc(OC)cc(N2C(=O)CSCC2=O)c1,0,0.35034332,7268 -134532,NC(=O)COc1ccccc1,0,0.20290929,15578 -134550,CNC(=S)NNC(=O)c1c(C)nc2cc(C)ccn12,0,0.38673133,5939 -134586,CC(C)(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1,0,0.3851388,6002 -134630,N#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.18825565,16622 -134659,Cn1c(SCc2ccccc2)nnc1-c1ccc2nonc2c1,0,0.3240142,8411 -134666,Cc1nc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)o1,0,0.312866,8939 -134675,CCOC(CC(=O)NNC(=O)c1c(-c2ccccc2Cl)noc1C)OCC,0,0.18562767,16820 -134693,Cc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)nn1C,1,0.5930764,1681 -134702,Cc1ccc(SCc2noc(-c3c(C)noc3C)n2)cc1,0,0.3135267,8913 -134722,O=C(c1cc2ccccc2s1)N1CCOCC1,0,0.21771179,14529 -134733,CC(C)(C)NC(=O)NCc1ccco1,0,0.2331951,13451 -134749,Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)/C=C/N(C)C,0,0.38967815,5837 -134764,CCOC(=O)CSc1n[nH]c(=S)s1,0,0.21199606,14916 -134770,Cc1ccc(NC(=O)C/C(N)=N/O)cc1Cl,0,0.212669,14873 -134796,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)COCC(=O)O)c1,0,0.08657195,22888 -134817,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1,0,0.32528704,8355 -134830,O=C(O)CC(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.127404,20921 -134848,Cc1ccc(CN2C(=O)CSC2c2cccnc2)cc1,0,0.19350775,16221 -134855,CS/C(N)=N/N=C/c1ccc2c(c1)OCO2,0,0.3428378,7592 -134871,CCCCOC(=O)c1nnc(-c2ccccc2)o1,0,0.15295735,19238 -134886,CC(C)(C)c1ccc(N2C(=O)CSC2c2cccnc2)cc1,0,0.19673783,15988 -134888,N#CC(=NCc1cccnc1)C1=C(O)c2ccccc2C1=O,0,0.51281786,2813 -134910,COc1ccc(C(=O)NCc2csc(-c3cccs3)n2)cc1,0,0.26246807,11623 -134959,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1,0,0.18124388,17128 -134965,CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.44228736,4321 -135005,CCOC(=O)CNC(=S)NN(C)C,0,0.36513087,6761 -135007,CC(C)(C)C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)cs1,0,0.18048471,17179 -135019,FC(F)(F)c1cccc(OCc2noc(-c3ccsc3)n2)c1,0,0.26721,11345 -135037,C#CC1CCCCC1NC(=O)Nc1cnccc1C(F)(F)F,0,0.20893152,15153 -135055,COc1ccc(N=C2SCC(c3ccc(C)cc3)=NN2CCO)cc1,0,0.45212165,4058 -135058,c1ccc(-c2cccs2)nc1,0,0.40843478,5252 -135060,Cc1onc(-c2ccccc2)c1CNC(=O)Nc1cccc(Cl)c1,0,0.38538823,5994 -135067,Cc1ccc(CNC(=S)N(C)C)cc1,0,0.3235362,8432 -135072,N/C(=N\O)c1ccc(Cl)cc1Cl,0,0.32889634,8199 -135075,FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1,0,0.47917664,3481 -135088,CCCCC#Cc1cncc(C(=O)N/N=C/c2ccccc2)c1,0,0.5956059,1646 -135089,CCCCC#Cc1cncc(C(=O)N/N=C/c2cccc(OC)c2)c1,0,0.70755506,698 -135099,NNC(=O)c1ncoc1-c1ccc(Cl)cc1,0,0.3341731,7986 -135108,COc1ccc(Cn2c(=O)cc(N)n(-c3ccccc3C)c2=O)cc1,1,0.45630506,3975 -135123,N#Cc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.13321638,20553 -135129,Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2nonc2c1,0,0.54999596,2220 -135140,C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(Cl)cc1,0,0.28973037,10112 -135148,Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc12,0,0.5284867,2559 -135157,CC(=O)NNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1,0,0.22754662,13846 -135232,NS(=O)(=O)c1cccc(NC(=O)c2cccnc2Oc2ccccc2)c1,0,0.39947486,5512 -135234,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.20204471,15646 -135253,CCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O,0,0.2845303,10407 -135271,CNS(=O)(=O)c1cc(Br)ccc1S(=O)c1ccccc1C(=O)O,0,0.13781689,20241 -135289,O=S(=O)(N/N=C/c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.3783498,6248 -135290,COc1ccc(NC(=O)/C=C/C(=O)O)c([N+](=O)[O-])c1,0,0.32624543,8317 -135304,CSc1ccc(N=Nc2c(C)[nH]n(C)c2=O)cc1,0,0.34176907,7643 -135324,CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1,0,0.3243879,8395 -135330,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C,0,0.32825086,8224 -135348,Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccc(Cl)cc3)noc2C)cc1,0,0.6113621,1456 -135349,Cc1c(C)c(C)c(S(=O)(=O)N2CCSCC2)c(C)c1C,0,0.27840066,10713 -135361,Cn1nccc1-c1cc(Cl)cc(Cl)c1O,0,0.36397657,6796 -135362,N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.62758255,1289 -135407,C=CCn1c(=S)sc2c(=O)[nH]cnc21,0,0.2306735,13630 -135411,CC(=O)Nc1nc(C)c(Oc2cccc(C(F)(F)F)c2)c(=O)[nH]1,0,0.25736067,11918 -135451,O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1,0,0.1307175,20722 -135458,COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O,0,0.3031898,9403 -135482,NS(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.2651046,11481 -135486,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.19545425,16071 -135493,Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1,0,0.5569443,2111 -135503,N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1,1,0.4090699,5230 -135523,OC1=C(O)c2nc3cc(F)ccc3nc21,0,0.626756,1295 -135524,NNC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.17877409,17293 -135543,O=C(NNC(=S)Nc1ccccc1Cl)c1ccncc1,0,0.4640842,3806 -135550,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1,0,0.41811055,4988 -135576,O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.4137772,5098 -135640,CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2oc1=O,0,0.45978197,3897 -135660,Cc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)c1c(c3ccccc3oc1=O)O2,0,0.7799639,349 -135664,N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc([N+](=O)[O-])s1,0,0.62316126,1329 -135670,COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1,0,0.55756867,2100 -135680,NC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,0,0.6234855,1322 -135683,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(Cl)c4)CC3=O)sc2n1,0,0.28627005,10300 -135715,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1,0,0.34321088,7578 -135761,Cc1ccc(OS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1,0,0.4741667,3587 -135817,COC(C[C@@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC,0,0.20145866,15690 -135820,COC(C[C@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.20719558,15264 -135828,COC(C[C@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.18066874,17160 -135829,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2C)cc1,0,0.15620959,18988 -135842,COC(C[C@H]1O[C@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.20719558,15265 -135853,COC(C[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1)OC,0,0.24142136,12950 -135857,COC(C[C@H]1O[C@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.20719558,15266 -135858,COC(C[C@@H](O)C[C@H](O)COCc1ccccc1)OC,0,0.14807032,19537 -135863,O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21,0,0.90429074,60 -135892,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.23537324,13329 -135900,COCCNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.16921167,18002 -135904,CCc1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1,0,0.7614553,420 -135905,CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.72761846,584 -135921,O=C1c2cc(Cl)ccc2OC2(CCNCC2)C12CC(c1ccc(Cl)cc1)=NO2,0,0.5952157,1651 -135947,C=CCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.1394228,20111 -135967,CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21,0,0.62765926,1287 -135977,CCCCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.5794534,1853 -135994,CC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21,0,0.64344627,1134 -136012,C[C@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.06279949,23499 -136028,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.15514499,19078 -136057,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1,0,0.23526853,13334 -136066,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.18313251,17005 -136075,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.13361353,20527 -136094,CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.4420243,4332 -136119,O=C1C=CN(Cc2ccccc2)CC1,0,0.28917447,10142 -136121,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccc(F)cc2)cc1F,0,0.27553463,10862 -136143,COc1ccc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.29880482,9626 -136160,COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.19046682,16464 -136168,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.4160377,5049 -136170,COc1ccc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1,0,0.44856054,4177 -136226,COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(C)cc(C)c32)cc1,0,0.5832694,1792 -136231,COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1,0,0.45939147,3903 -136238,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.8225392,205 -136245,COc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.42645818,4755 -136249,COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1,0,0.30900624,9123 -136252,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1,0,0.1543429,19140 -136259,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.44495234,4252 -136273,COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.411588,5162 -136275,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.6394755,1179 -136286,COc1ccc(SCCN2CCN(C)CCC2=O)cc1,0,0.12343131,21144 -136295,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O,0,0.18200912,17075 -136317,CCN(CC)C(=O)CC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC,0,0.41332337,5113 -136339,COc1ccc(-c2ccc(C(C)=O)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.221356,14271 -136346,CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)Cc2ccccc2)CC1,0,0.17674087,17449 -136351,CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1,1,0.12846273,20852 -136372,COc1cccc(CN2C[C@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1,0,0.15664274,18946 -136373,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1,0,0.63277394,1228 -136395,C=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21,0,0.3030159,9415 -136402,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(F)cc1,0,0.3818065,6125 -136422,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc(O)c12,0,0.44988975,4133 -136446,C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21,0,0.12028889,21333 -136459,C=C1CCN([C@@H](C)C(=O)NCCCCCC)S(=O)(=O)c2ccccc21,0,0.10932033,21924 -136474,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1,0,0.11680846,21525 -136476,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.26484162,11498 -136480,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.114658214,21653 -136482,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.25855574,11843 -136511,COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O,0,0.64691037,1115 -136522,CC(C)NC[C@H](O)COc1cccc2[nH]ccc12,0,0.3344195,7971 -136550,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)cc1,0,0.33128175,8100 -136559,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.23806465,13152 -136571,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)cc1,0,0.3843891,6032 -136573,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1,0,0.26362127,11570 -136576,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.25871614,11834 -136579,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0,0.2108301,15015 -136592,CC(=O)Nc1cccc(O)c1,0,0.2510427,12323 -136593,CC(=O)Nc1cccc(O)c1,0,0.2510427,12324 -136599,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.32395154,8414 -136609,CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O,0,0.19382997,16196 -136619,NC(=O)NC(=O)Cc1ccccc1,0,0.17908382,17277 -136621,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@]21C,0,0.38151443,6135 -136649,CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,0,0.31443673,8874 -136662,O=c1oc2cc(O)ccc2s1,0,0.3700883,6572 -136680,CC1CCC(NC(=O)N(CCCl)N=O)CC1,0,0.56927234,1968 -136690,O=c1cc[nH]c(=S)[nH]1,0,0.27089804,11147 -136693,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(O[C@@H]3OC(CO)C(O)C(O)C3O)c1C2=O,0,0.36314738,6825 -136697,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0,0.33444506,7970 -136704,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.49134326,3228 -136724,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0,0.3332623,8026 -136727,C[C@@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C1CC[C@@]21CCC(=O)O1,0,0.23358533,13430 -136754,COc1cc(OC)cc(OC)c1,0,0.31235582,8960 -136762,OCC(O)C(O)C(O)CO,0,0.30467314,9328 -136781,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.2536061,12152 -136790,C[C@]12CCC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO,0,0.17832512,17337 -136800,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0,0.2569164,11940 -136804,CCCc1cc(=O)[nH]c(=S)[nH]1,0,0.1631862,18475 -136840,COC(=O)[C@H]1[C@H]2CC3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.40267408,5415 -136864,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.90459055,58 -136899,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.30004123,9568 -136912,C=CCc1ccc(O)c(OC)c1,0,0.31211427,8974 -136945,O=C(OCc1ccccc1)c1ccccc1,0,0.23143321,13582 -136958,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0,0.21928053,14413 -136960,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0,0.21928053,14414 -136977,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1C([C@H](OC)[C@H]23)[C@]1(OC(C)=O)C2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,0,0.32802254,8235 -136993,C[N+](C)(C)CCOC(N)=O,0,0.267523,11326 -137016,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.45854113,3920 -137029,CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,0,0.65693575,1042 -137049,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0,0.33313033,8033 -137105,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0,0.11479068,21645 -137107,NC(=S)N=Nc1ccc(NN=C(N)N)cc1,0,0.45308927,4032 -137108,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,0,0.31694436,8749 -137109,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.24919353,12443 -137110,CC(=O)N1CC(O)CC1C(=O)O,0,0.17282747,17713 -137112,CC(O)C(N)C(=O)O,0,0.22352882,14128 -137119,CCNC(=O)/C=C/c1cccc(Br)c1,0,0.25569716,12008 -137146,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0,0.33923465,7759 -137234,CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.21304043,14851 -137237,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.22154775,14261 -137247,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.4978458,3109 -137248,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.4978458,3110 -137256,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,0,0.33846724,7795 -137259,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0.29681772,9728 -137267,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0,0.5656721,2005 -137278,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0,0.30612138,9254 -137279,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0,0.30612138,9255 -137298,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0,0.3643136,6786 -137309,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.26523808,11471 -137338,CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,0,0.26250255,11621 -137342,N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.23868692,13115 -137344,CC(O)(P(=O)(O)O)P(=O)(O)O,0,0.28566048,10335 -137348,CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.19130595,16392 -137352,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,0,0.144755,19755 -137355,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,0,0.7897533,296 -137360,CCCCCCCCCCCCCCCCCCO,0,0.3022155,9453 -137362,O=C(O)CCC(=O)O,0,0.16980802,17961 -137374,Cc1cc(O)c(C(C)C)cc1Cl,0,0.36545232,6746 -137383,Cc1c(I)c(=O)n(-c2ccccc2)n1C,0,0.22898987,13747 -137392,OC1C(O)C(O)C(O)C(O)C1O,0,0.27412948,10936 -137394,OCC(O)C(O)C(O)C(O)CO,0,0.30467314,9329 -137396,NC(CO)(CO)CO,0,0.31763202,8708 -137397,CC1(O)CCC(C(C)(C)O)CC1,0,0.35977605,6948 -137405,CC(S)C(=O)NCC(=O)O,0,0.108351976,21979 -137408,NC(CSCC(=O)O)C(=O)O,0,0.10635125,22061 -137473,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,0,0.52855974,2556 -137510,O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2221229,14222 -137517,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0,0.1838117,16950 -137543,CC(Cc1ccccc1)N(C)C,0,0.2648455,11497 -137582,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.25997114,11750 -137590,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.27911168,10674 -137604,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0,0.33522144,7938 -137609,CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12,0,0.91847825,40 -137620,CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,0,0.21890725,14440 -137624,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0,0.7764088,364 -137636,OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,0,0.33313033,8034 -137651,CN(Cc1ccccc1)Cc1ccccc1,0,0.35331172,7152 -137678,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0,0.26278454,11607 -137755,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,0,0.838742,174 -137761,CC(O)CN(C)C,0,0.3622807,6863 -137766,CCCCCCCCCCOCC(O)CN,0,0.2681399,11291 -137777,CC(=O)CCC(=O)[O-],0,0.21799557,14505 -137787,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.3389048,7769 -137789,CNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.3212804,8532 -137794,NC(=O)C1c2ccccc2CCc2ccccc21,0,0.30068016,9530 -137815,CCc1ccc(S(=O)(=O)O)cc1,0,0.26644257,11390 -137819,OC[C@@H](O)[C@H]1O[C@@H]2OC(C(Cl)(Cl)Cl)O[C@H]2[C@H]1O,0,0.40794528,5265 -137821,C=CC(=O)O,0,0.45119926,4091 -137872,COc1ccccc1-n1cnnc1SCC(=O)Nc1ncc(Cl)cc1Cl,0,0.24299946,12841 -137893,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2ccc(C)cc2)c1C,0,0.14377794,19819 -137895,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.44636884,4224 -137901,C=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.27807552,10734 -137919,Cc1noc(C)c1CSc1nc2ccccc2n1C,0,0.30171365,9471 -137921,CCn1c2ccccc2c2nnc(SCC(=O)NCCOC)nc21,0,0.1875768,16683 -137939,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nnc1C1CCCCC1,0,0.17786911,17373 -137944,CCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.20211785,15634 -137945,CC(C)NC(=O)CSc1nnc2sc3ccccc3n12,0,0.16677245,18191 -137961,C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12,1,0.8972157,66 -138003,CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCC2,0,0.2399588,13037 -138053,COCCN(CCOC)C(=O)c1cc2sc3ccccc3c2s1,0,0.29943317,9594 -138073,CC(C)C(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.099953875,22350 -138108,COCCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(N)=O)c1C,0,0.12957475,20782 -138145,O=C(O)c1ccccc1C(=O)c1cccs1,0,0.08903492,22806 -138171,Cn1cnnc1SCc1ccc(C#N)cc1,0,0.11676817,21528 -138172,CCOC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.2620241,11645 -138191,CCN(CC)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.36633244,6713 -138207,COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C,0,0.3545066,7116 -138211,O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1,0,0.11055271,21868 -138257,CCCN1/C(=C(/C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21,0,0.56498593,2015 -138261,N#Cc1cccc(NC(=O)COc2ccc(-n3ccnc3)cc2)c1,0,0.20409821,15493 -138275,COc1ccc(CC(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.19606225,16026 -138306,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.29929706,9601 -138349,CCOC(=O)C1=CSC2=NS(=O)(=O)CCN12,0,0.16803205,18105 -138390,CCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.14388514,19812 -138428,Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1N,0,0.11375205,21698 -138513,CCOC(=O)c1nc(-c2ccccc2)oc1N(C)C,0,0.23418137,13392 -138524,COC(=O)c1ccccc1NC(=O)COC(C)=O,0,0.11191952,21810 -138533,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.17676933,17448 -138545,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)OC(C)C2)c1C,0,0.15226682,19283 -138553,O=C1CCC(C(=O)OCc2cc(Cl)ccc2OC(F)F)N1,0,0.17726956,17410 -138581,COCC(C)n1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O,1,0.2149851,14710 -138603,COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2(C)C,0,0.61010176,1468 -138616,O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1,0,0.10256701,22240 -138677,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(N(C)C)cc1,0,0.34454042,7506 -138692,C/C(N)=C(/C#N)C(=O)COC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.17923115,17267 -138742,CCCn1c(C)cc(C(=O)COc2ncnc3sccc23)c1C,0,0.3802736,6183 -138772,COc1cccc(CNC(=O)c2ccc3nc[nH]c3c2)c1,0,0.31619233,8778 -138785,CCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.28819624,10202 -138861,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C,0,0.31228495,8967 -138869,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.2749247,10890 -138884,COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1,1,0.9541662,21 -138943,Cc1cc2nnc(SC(C)C#N)n2c2ccccc12,0,0.4607438,3868 -138954,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1,0,0.13150127,20668 -138955,CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.23936842,13075 -138961,CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O,0,0.19520754,16092 -138975,COc1cc(-c2csc(N3CCOCC3)n2)cc(OC)c1OC,0,0.49087396,3237 -138987,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.3515805,7220 -138992,CCNC(=O)NC(=O)C(C)OC(=O)c1cccnc1SC,0,0.081756294,23031 -139002,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O,0,0.15656297,18959 -139050,Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N,0,0.09597666,22517 -139057,CCCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(=O)OCC)CC2)n1,0,0.051313236,23653 -139062,Cc1sc2ncnc(N3CCCCC3C)c2c1C,0,0.33063844,8131 -139106,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC1CCCO1,0,0.1368566,20320 -139137,Cn1cnnc1SCC(=O)Nc1sccc1C#N,0,0.13868152,20172 -139150,CC(C)Cn1c(SCC(=O)NC2CCCc3ccccc32)nc(O)cc1=O,0,0.18426263,16924 -139152,O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1,0,0.18698299,16735 -139181,CCOC(=O)c1ccoc1CSCc1ccc(C(=O)OC)o1,0,0.25001857,12387 -139194,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)c1C,0,0.42010257,4923 -139203,CC(C)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.49910247,3086 -139206,O=C(COc1ccc(F)cc1Br)NCc1ccccn1,0,0.28031275,10623 -139212,N=C1C(c2nc3ccccc3s2)=C(O)CN1CCCO,0,0.3119411,8988 -139226,CCN(CC)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.12134065,21269 -139229,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,0,0.37318054,6443 -139242,COc1ccc(CNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.27820647,10729 -139268,Cc1ccc(NC(=O)c2ccccc2O)cc1,0,0.44854164,4178 -139280,Cc1cc(Cl)cc(C)c1OCC(=O)O,0,0.123134606,21169 -139329,Cc1c(NC(=O)c2c(F)cccc2F)c(=O)n(-c2ccccc2)n1C,0,0.16747199,18154 -139349,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1,0,0.323347,8442 -139365,CC(=O)Nc1cccc2c1C(=O)NC2=O,0,0.43436262,4537 -139380,CC(C)NC(=O)NC(=O)COc1cccc2c1OC(C)(C)C2,0,0.20081723,15732 -139394,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2=NCCS2)cc1,0,0.12541713,21037 -139426,CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1,0,0.50761706,2915 -139462,NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.15409295,19159 -139491,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2c(OC)cccc2OC)cc1,0,0.20049293,15757 -139493,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.16273241,18499 -139508,CCOC(=O)C1=C(C)SC2=NS(=O)(=O)CCN21,0,0.14914131,19473 -139531,O=C(COC(=O)c1ccccc1)NCC1CCCO1,0,0.14457725,19768 -139541,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1,0,0.105655216,22100 -139587,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.17175677,17794 -139597,O=C(O)CCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.11529711,21611 -139646,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1603981,18687 -139717,CC(C)(C)c1ccccc1NC(=O)c1ccco1,0,0.25781417,11887 -139729,C=Cn1ccnc1P(=S)(c1ccc(N(C)C)cc1)c1nccn1C=C,0,0.5991806,1603 -139772,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.20775981,15224 -139805,Cc1cccc(C(C)C)c1NC(=O)CSc1ncn[nH]1,0,0.21058546,15035 -139809,Cc1ccc(N(CC(N)=O)C2SC(=O)NC2=O)cc1,0,0.26113218,11684 -139870,O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.20620574,15334 -139904,Cc1c(NS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C,0,0.14359342,19838 -139921,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1C,0,0.20389323,15503 -139959,CCOc1ccc(C(=O)CSc2nnc(N)s2)cc1,0,0.12862463,20839 -139960,COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.4471244,4211 -140017,CCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.18749551,16692 -140025,Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1,0,0.19266792,16294 -140034,Cc1cnc(NC(=O)c2ccco2)s1,0,0.305333,9296 -140042,CCN=C1SC(CC(=O)Nc2ccc(C)cc2)C(=O)N1CC,0,0.113916874,21689 -140103,CCOc1ncccc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.11986347,21354 -140129,COc1ccc(C2NC(=O)CS2)cc1OC,0,0.20385054,15504 -140171,Cc1ccc(C)c(OCC(O)CN2CCC(C)CC2)c1C,0,0.16956027,17976 -140181,CCOc1ccc(NC(N)=O)cc1,0,0.22996749,13686 -140206,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C,0,0.19120792,16398 -140259,COc1cccc(CC(=O)Nc2nccs2)c1,0,0.31895104,8644 -140267,Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C,0,0.3800952,6192 -140273,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C,0,0.3163421,8770 -140280,CC(=O)Nc1nc(-c2ccc(Br)s2)cs1,0,0.274139,10935 -140338,O=C(CSc1nnnn1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.074305266,23245 -140397,CCCn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.42488676,4791 -140416,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1,0,0.5502908,2212 -140423,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.14877461,19490 -140433,COC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.27422294,10929 -140445,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)o1,0,0.20244527,15614 -140446,Cc1cnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.41239962,5143 -140453,CC(C)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.15281688,19250 -140467,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1,0,0.13313016,20558 -140517,CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.5481397,2261 -140547,COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.32371566,8424 -140567,COC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1,0,0.19197328,16345 -140576,CCCCC(=O)Nc1nnc(C)s1,0,0.16443793,18368 -140586,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.16406022,18401 -140610,CCOc1ccc2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2c1,0,0.056326892,23592 -140639,Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.123656094,21128 -140718,CC(C)n1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.25429273,12101 -140732,Cc1c(NC(=O)CN2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C,0,0.108236045,21985 -140763,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)O)c1,0,0.17180103,17792 -140783,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(F)cc1,0,0.22988728,13689 -140785,NC(=S)c1ccc(C(N)=S)o1,0,0.32772672,8248 -140790,CCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.14092728,20014 -140826,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3)CC2)cc1,0,0.14131431,19988 -140864,COc1cc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.35312748,7161 -140887,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.51626194,2752 -140897,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.17312168,17692 -140899,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1,0,0.1935448,16215 -140902,CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3,0,0.29179227,10001 -140912,Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)CCC2,0,0.35528988,7084 -140933,CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.16404296,18404 -140955,CCC(C)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.25167045,12274 -140976,CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.36545965,6745 -140992,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)O)c1,0,0.07572124,23215 -141009,CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.55402243,2146 -141015,O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O,0,0.34157786,7658 -141019,N#CCSc1nnc2c(Cl)cc(Cl)cn12,0,0.19073789,16444 -141021,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.14799388,19544 -141042,O=C(COc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.11774934,21470 -141069,N#Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.2182004,14493 -141108,Cc1sc2ncnc(SCc3ccco3)c2c1C,0,0.38388556,6053 -141114,CCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.18847567,16606 -141148,CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1,0,0.21165562,14944 -141165,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2ccccc2)CC1,0,0.22744097,13853 -141170,COc1cc(C(=O)CSc2nc3ccccc3o2)cc(OC)c1OC,0,0.47548568,3561 -141176,c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1,0,0.38773715,5914 -141178,CCN(CC)c1ncc(Cl)c(C(=O)O)n1,0,0.17595497,17508 -141183,Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22182357,14237 -141237,CCCCSc1nnc(C)c(=O)[nH]1,0,0.07679992,23185 -141255,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.06987597,23339 -141278,CC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1,0,0.24218465,12897 -141373,CC(NC(=O)Cc1ccsc1)c1ccc(S(N)(=O)=O)cc1,0,0.24243638,12875 -141413,CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC,0,0.08951894,22785 -141436,Cc1cc(C)cc(C(=O)/C=C2\NC(=O)CS2)c1,0,0.36209705,6872 -141437,O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1F,0,0.08652051,22893 -141499,COc1cc(NC(=O)NCc2ccncc2)cc(OC)c1OC,0,0.34627175,7419 -141507,O=C1CC(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.1596944,18728 -141526,COc1ccccc1NC(=O)c1ccc(N)cc1,0,0.32985184,8159 -141607,CC(Sc1nncs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.108949915,21943 -141617,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.14695737,19606 -141656,CN(C)C(=O)c1nc(C#N)c(N(C)C)o1,0,0.2222031,14218 -141761,N#Cc1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.16913877,18008 -141820,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCOC)c2C)n1,0,0.09815692,22430 -141841,CCn1nc(C(=O)OCC(=O)N2c3ccccc3CC2C)c2ccccc2c1=O,0,0.22961283,13703 -141877,Cc1ccc(CNC(=O)Nc2ccccc2)cc1,0,0.30487463,9319 -141914,CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1,0,0.31962106,8606 -141929,Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1,0,0.4148145,5077 -141931,O=C(COC(=O)COc1ccccc1)Nc1ccccc1OC(F)F,0,0.13407387,20500 -141954,CCOC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O,0,0.2510225,12325 -141975,CNP1(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,0,0.16181633,18572 -141977,CCCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.14584923,19686 -142009,COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.19736122,15947 -142040,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.11344613,21714 -142074,CN(C(=O)COc1nnc(-c2cccs2)c(-c2cccs2)n1)c1ccccc1,0,0.4007885,5469 -142087,COc1ccc2nc(SCC(=O)NC(C)C)[nH]c2c1,0,0.17395669,17651 -142103,COCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O,0,0.17016083,17934 -142113,Cc1nc(SCC(=O)NCc2ccco2)nc(C)c1C,0,0.30109826,9506 -142155,COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1,0,0.26965836,11209 -142301,CCCCn1nc(C(=O)O)ccc1=O,0,0.11316353,21731 -142309,CN1CCC2(CC1)NC(=O)NC2=O,0,0.21621808,14627 -142318,CN(C)S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.22817107,13810 -142320,Cn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.5249688,2608 -142325,COC(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.14396939,19807 -142356,O=C(COC(=O)c1ccc(Br)o1)NCCCc1ccccc1,0,0.04449096,23702 -142359,COc1ccc(NC(=O)CC2SC(=NCc3ccccc3OC)NC2=O)cc1,0,0.34304774,7581 -142398,Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12,1,0.21503218,14708 -142401,CC1(C)CSC(Nc2ccc(F)c(Cl)c2)=N1,0,0.34197852,7633 -142467,Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12,0,0.4040852,5374 -142472,Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.5251141,2603 -142527,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1,0,0.101019055,22295 -142530,Cc1ccc(-n2c(C)cc(C3N=C(N)Nc4nc5ccccc5n43)c2C)c(C)c1,0,0.5616492,2047 -142538,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCCCC1,0,0.20794109,15212 -142541,COc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,0,0.46990037,3683 -142542,C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O,0,0.24212544,12902 -142545,O=C(COC(=O)c1ccc(Br)o1)NCc1ccco1,0,0.064892426,23458 -142556,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)C1,0,0.24728893,12564 -142567,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1,0,0.1178995,21462 -142574,Cc1[nH]c2ccccc2c1C(=O)CSCC(=O)O,0,0.14119077,19997 -142633,COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1,0,0.3037486,9376 -142696,C/C(N)=C(/C#N)C(=O)CSc1nnc(Cc2ccccc2F)n1N,0,0.18717462,16717 -142766,Cc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)[nH]c2c1,0,0.22128507,14278 -142777,O=C(CSc1nc2ccccc2[nH]1)NC(=O)NCc1ccco1,0,0.18177627,17091 -142779,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C(C)COC)c2C)n1,0,0.098429754,22420 -142783,Cc1cc(Nc2ccccc2)n(CCC#N)n1,0,0.2603779,11728 -142870,CN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.2808159,10596 -142878,Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)c(C)c1,0,0.39182925,5760 -142946,C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1,0,0.31141442,9013 -142961,CN1CCN(C(c2cccnc2)c2ccc3cccnc3c2O)CC1,0,0.8054312,248 -142964,Brc1c(CSc2nncn2-c2ccccc2)nc2sccn12,0,0.21966028,14386 -143002,CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.06421487,23472 -143053,O=C(COC(=O)c1ccccc1O)Nc1ccc(OC(F)F)cc1,0,0.22003871,14366 -143069,O=C1CC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1,0,0.26048112,11721 -143092,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1,0,0.096305996,22509 -143097,Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,0,0.4699614,3682 -143131,CCNC(=O)NC(=O)COC(=O)CNC(=O)COc1ccccc1,0,0.21727237,14559 -143153,Cc1ccc(C(=O)C(C)OC(=O)C2=COCCO2)cc1C,0,0.21570288,14668 -143195,O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCCC1,0,0.20198834,15652 -143201,CCCCN(CC)C(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.0792778,23106 -143207,CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.45237878,4050 -143209,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1,0,0.19609576,16024 -143219,COc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC)cc2)cc1,0,0.12667479,20963 -143223,CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1,0,0.21721642,14561 -143265,CCOc1ccc2[nH]c(C)c(CN3CCN(CC)CC3)c(=O)c2c1,0,0.48913983,3274 -143271,CC1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1,0,0.46553817,3784 -143291,Cc1cccc(C)c1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.31248885,8954 -143307,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.16633092,18225 -143311,CCOc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OCC,0,0.32559562,8342 -143326,CCC(CO)n1cnnc1-c1ccncc1,0,0.18065725,17161 -143364,COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1OC,0,0.35126263,7231 -143372,CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc2c1C(=O)OC2,0,0.10271254,22233 -143373,CCN1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.34999666,7283 -143382,C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cccnc1,0,0.100001976,22348 -143384,COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1,0,0.3237599,8422 -143389,COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1OC,0,0.24858081,12490 -143435,O=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.08645167,22894 -143438,CCCCN(C)Cc1c(C)[nH]c2ccc(Cl)cc2c1=O,0,0.44008616,4384 -143440,Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1,0,0.2614105,11670 -143451,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2OC)cc1,0,0.091221035,22718 -143453,COCCN1Cc2cccc(C(=O)Nc3cccc(OC)c3)c2C1=O,0,0.32654634,8309 -143491,CNC(=O)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F,0,0.17251691,17744 -143493,C=CCNC(=O)c1cc(=O)c2ccccc2o1,0,0.23224069,13518 -143508,Cc1nn(CC(C)C)c(=S)[nH]c1=O,0,0.13108152,20700 -143521,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1,0,0.41857913,4970 -143527,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1,0,0.24133274,12961 -143537,CCOc1ccc(CNC(=O)C(CC)n2nc(C)n3c(cc4occc43)c2=O)cc1OC,0,0.1578691,18858 -143573,COc1cccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)c1,0,0.28666726,10275 -143590,COc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,0,0.22496572,14034 -143594,COc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)c(OC)c1,0,0.09849931,22418 -143605,Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1,0,0.13933004,20121 -143607,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.106876664,22039 -143620,Cc1cccc(NCc2ccccc2O)c1C,0,0.39064372,5798 -143639,O=C(CCn1cccc1)Nc1cc(F)ccc1F,0,0.16596913,18259 -143641,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.3493094,7306 -143659,COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,0,0.121034935,21283 -143702,CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)C1,0,0.23895846,13096 -143753,CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1,0,0.5664435,1999 -143765,Cc1ccccc1Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O,0,0.2640773,11541 -143768,Cc1cc2ccccc2c(=O)n1CC(=O)N(C)c1ccc(F)cc1,0,0.35904235,6967 -143810,COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1,0,0.26875705,11259 -143820,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.056107607,23597 -143826,Cc1ccc(-c2noc(CCC(=O)N(C)c3ccccc3C)n2)cc1,0,0.19033493,16477 -143828,CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1,0,0.16547446,18292 -143839,CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC)CC1,0,0.67446554,911 -143871,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1cccnc1,0,0.29472864,9837 -143878,COC(=O)c1c(C)nc2ccccc2c1C(=O)O,0,0.14719966,19590 -143882,C=C(C)CSc1nnc2[nH]c(=O)cc(N)n12,0,0.12759614,20913 -143891,COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1OC,0,0.36596012,6728 -143900,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.2368662,13227 -143908,CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC,0,0.233813,13419 -143911,CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.09485683,22555 -143916,CCOCCCNC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.23544873,13319 -143940,Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CCCC3=O)cc1,0,0.43810537,4436 -143944,CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(CCOC)c(=S)[nH]c3c2)C1,0,0.09755616,22456 -143950,COc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1,0,0.30157375,9475 -143961,Cc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1,0,0.20626554,15327 -143973,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C,0,0.29033208,10075 -143975,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.102976605,22218 -143986,COC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.1701625,17932 -143989,O=C1c2ccccc2NC(c2cccc(F)c2)N1Cc1ccco1,0,0.46262786,3836 -144001,COc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]c2=S)cc1,0,0.16931625,17995 -144007,COC(=O)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S,0,0.30362278,9384 -144010,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,0,0.19805077,15893 -144025,COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)cc1OC,0,0.12913764,20806 -144034,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.13908626,20142 -144055,Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.15040869,19396 -144074,COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1,0,0.48569933,3355 -144109,Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2[nH]1,0,0.16882521,18039 -144124,CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2ncnn2c1C,0,0.13504446,20435 -144131,CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1,0,0.26777568,11310 -144184,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1,0,0.2458803,12660 -144224,CO/C([O-])=N/c1c[n+](-c2ccc(C)cc2)no1,0,0.3197965,8599 -144244,CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nc3c(c2=O)SCC3)cc1,0,0.11940908,21378 -144255,CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.53593034,2453 -144264,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2,0,0.5687033,1973 -144269,COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12,0,0.42338362,4830 -144280,O=C1C(=O)N(CCO)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1,0,0.20486683,15442 -144292,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1,0,0.20566827,15373 -144294,Cc1ccc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1,0,0.1465781,19634 -144296,O=C1NCCN1C(=O)c1ccccc1F,0,0.19823241,15883 -144308,COc1cccc(-n2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)c1,0,0.44208497,4329 -144315,Cc1nc(CNS(=O)(=O)c2cccc(F)c2)cs1,0,0.18984653,16514 -144326,Nn1c(CSc2ccccn2)nc2ccccc2c1=O,0,0.30286527,9424 -144337,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(CC)c3ccccc23)CC1,0,0.073075265,23265 -144345,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1OC,0,0.5220539,2653 -144362,COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCOC(C)C)c2C)CC1C,0,0.282877,10494 -144374,CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N,0,0.15839425,18819 -144387,Cc1cc(SCc2ccccc2)nc(=O)[nH]1,0,0.1863944,16771 -144388,CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2)no1,0,0.513242,2805 -144406,CNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O,0,0.5154318,2760 -144409,CCOc1nc(C#N)nc(N2CCCCC2)n1,0,0.3452858,7473 -144427,CCOC(=O)c1c(C)oc2c1cc(O)c1ccccc12,0,0.5480205,2262 -144507,COc1cccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)c1,0,0.53225076,2503 -144509,C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.50865334,2899 -144537,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.15002847,19422 -144567,COc1ccc(CNC(=O)Nc2cccs2)cc1OC,0,0.2996422,9587 -144598,CC(=O)c1ccc2c(c1)Nc1ccccc1S2,0,0.5676109,1987 -144625,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1,0,0.13503364,20436 -144649,CCCN(CCC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2,0,0.16338412,18457 -144659,Cc1nc2sc(C(c3cccc(F)c3)N3CCOCC3)c(O)n2n1,0,0.40812755,5259 -144666,Cc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.21080782,15016 -144715,CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc21,0,0.23035447,13651 -144774,COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.24347009,12810 -144778,CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(N)=O,0,0.17095049,17866 -144803,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.24858491,12488 -144804,CCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC,0,0.09761707,22452 -144813,CCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12,0,0.13953784,20099 -144852,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.19211608,16339 -144872,COc1nc(/C(N)=N/O)nc(N2CCCCC2)n1,0,0.23467922,13361 -144877,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.2249487,14037 -144891,CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.13385655,20515 -144908,CCCN(CCC)Cc1c(C(=O)OCC)nnn1-c1nonc1N,0,0.19636694,16008 -144924,COC(=O)c1cn(NC(=O)c2cccc(N(C)C)c2)c(=O)c2ccccc12,0,0.24999648,12390 -144989,Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1,0,0.10718015,22024 -145002,O=C(Cc1cccs1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.124298185,21099 -145010,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.1978711,15910 -145013,COc1cccc(CNC(=O)c2cc3oc4ccccc4c3n2C)c1OC,0,0.39168033,5764 -145017,CCC(C)NC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.10771317,22000 -145025,COCC(=O)NC(C)c1nc2ccccc2[nH]1,0,0.2095581,15109 -145042,CCOC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.21068901,15029 -145044,CC(C)NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.2114594,14962 -145055,O=C1NCC(O)=C1C=NCCCO,0,0.2036495,15515 -145080,Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2ncnc2n1,0,0.3297984,8163 -145134,Cc1nn(CC(=O)O)c2ccccc12,0,0.16233023,18532 -145182,COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O,0,0.36614993,6718 -145183,CCCc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.44048682,4371 -145208,Clc1ccc(Cn2cccc2C2=NCCO2)cc1,0,0.25918275,11793 -145213,CCOCCOC(=O)CCSc1n[nH]c(=O)[nH]c1=O,0,0.09813647,22433 -145218,CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.17331791,17681 -145249,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc1,0,0.4969942,3123 -145260,CCOC(=O)C1CCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)CC1,0,0.22306302,14164 -145272,O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.21714872,14564 -145289,CC1CC(C)CN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)C1,0,0.15794069,18855 -145328,CCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.21366666,14807 -145338,O=C(O)c1cccc(-n2cccc2/C=N/O)c1,0,0.25265354,12213 -145376,CCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.17200673,17777 -145416,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.054751776,23615 -145422,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.15903257,18779 -145427,O=C(O)CCCCCNc1nc(=S)[nH]c2ccccc12,0,0.16143101,18609 -145460,CC(NC(=O)COc1cccc(Br)c1)C(=O)O,0,0.16178937,18574 -145499,CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.34572473,7446 -145523,CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1,0,0.17612158,17493 -145530,COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl,0,0.3001514,9561 -145545,O=C1CSc2ccccc2N1Cc1ccc(F)cc1,0,0.3203172,8579 -145562,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(C)c1,0,0.16235569,18531 -145568,COc1cccc(C2=NOC(C(=O)NC(C)C)C2)c1,0,0.41220406,5152 -145584,COc1ccccc1-c1cc(C(=O)NC(C)C)no1,0,0.36990643,6581 -145635,CCc1ccc(NC(=O)c2cc(C(C)C)on2)cc1,0,0.37391445,6416 -145650,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.21095346,15004 -145668,COC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.40557706,5325 -145673,C=CCN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.37576753,6339 -145694,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(F)c2)c1C,1,0.65417653,1064 -145717,Cc1ccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)o1,0,0.41905287,4957 -145750,COc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1,0,0.18000075,17216 -145795,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCCC2C)C(C)C)cc1,0,0.13953774,20100 -145823,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1,0,0.4388746,4418 -145849,COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O,0,0.3363343,7884 -145863,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.65093386,1091 -145877,COc1ccc(OC)c(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.12319466,21162 -145916,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)ccc21,0,0.09223346,22675 -145928,CCC(C)NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OC)cc1,0,0.18716629,16721 -145942,CC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.14909025,19477 -145951,CCSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.28125983,10575 -146034,CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Br)cc32)cc1,0,0.33476505,7957 -146039,CCCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.26431665,11526 -146049,CC(C)(C)OC(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.14646101,19641 -146062,CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1cccc(OC)c1,0,0.22024977,14357 -146077,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23,0,0.5379469,2421 -146081,CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OCC,0,0.2946811,9839 -146099,C=CCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.24669833,12605 -146102,CCCS(=O)(=O)N1CCCC(C(=O)NCCCOC(C)C)C1,0,0.19852261,15870 -146109,CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0,0.3519793,7204 -146118,CCC(C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.16163343,18595 -146139,COc1ccc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)c1,0,0.27398768,10950 -146143,O=C(NCc1ccco1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.23831479,13136 -146150,CC(C)c1cc(C(=O)NCc2cccnc2)no1,0,0.22038531,14352 -146194,O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2,0,0.5310069,2519 -146196,O=C(NCc1ccco1)c1cc(-c2ccc(F)cc2)on1,0,0.3666181,6704 -146202,Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1,0,0.36521026,6757 -146243,COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1OC,0,0.22732998,13860 -146274,O=C(O)c1ccccc1NCc1ccncc1,0,0.11691023,21520 -146276,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1,0,0.067784086,23391 -146290,CC1CCN(c2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)CC1,0,0.5418469,2352 -146291,Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(C)c3)c2N)cc1,0,0.29601246,9763 -146309,COc1ccc(-c2nnc3ccc(SCC(N)=O)nn23)cc1OC,0,0.15194842,19301 -146326,CN(C)/C=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.40040013,5487 -146332,Cc1ccccc1-c1nnc(SCc2ccccc2F)o1,0,0.12341245,21146 -146392,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1,0,0.28290448,10493 -146403,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2,0,0.10953534,21913 -146416,CCOc1ccc(OCC)c(NC(=O)CCn2cccc2)c1,0,0.18976647,16519 -146420,Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)c1,0,0.09710829,22474 -146422,CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.060985185,23535 -146450,COCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.15445071,19134 -146451,CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1,0,0.13716142,20292 -146459,CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=O)N1Cc1ccc(OC)cc1,0,0.20084384,15727 -146476,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1,0,0.17456466,17601 -146500,CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.37413034,6406 -146513,CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O,0,0.28219745,10526 -146518,CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1,0,0.25956145,11778 -146527,CC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.10057925,22318 -146556,CC(C)CNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.34215686,7623 -146557,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3n[nH]c(C)c3c2=N)cc1,0,0.31723034,8725 -146572,COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.10169745,22266 -146577,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1Cl,0,0.25060672,12354 -146594,Cc1nc(C)c(C(=O)Nc2ccc(C)c(F)c2)o1,0,0.27876714,10694 -146595,Cn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.37441313,6394 -146607,CS(=O)(=O)c1ccc2nc(N)sc2c1,0,0.26598382,11421 -146625,COc1ccc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc1,0,0.32449412,8387 -146634,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.08611047,22906 -146649,Cc1ncoc1C(=O)Nc1cccc(Cl)c1,0,0.30611113,9256 -146651,Cc1cc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2cc1C,0,0.29599726,9764 -146653,CCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.19563599,16061 -146659,Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3O)cc2n(C)c1=O,0,0.15826628,18827 -146673,CCCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.109110065,21930 -146678,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.25820047,11858 -146685,CCc1ccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1,0,0.41684207,5022 -146727,CN(CC(=O)NCc1cccc(F)c1)C(=O)c1ccco1,0,0.13598137,20369 -146741,CCOC(=O)c1cn(CC(=O)Nc2ccccc2C(=O)OCC)nn1,0,0.1445414,19772 -146744,COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.08085657,23060 -146749,CC1Cc2nc(SCC(=O)Nc3ccc(F)cc3)n(C)c(=O)c2S1,0,0.13323115,20552 -146761,O=C1CCCN1CN(C(=O)c1ccccc1)c1ccc(F)cc1,0,0.1495521,19451 -146762,COc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1OC,0,0.4041269,5372 -146781,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.119090796,21399 -146784,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.24726805,12566 -146807,Cc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,0,0.29042512,10071 -146832,Nc1cc(C(=O)O)ccc1Nc1ccc(F)c(F)c1,0,0.1529666,19237 -146855,O=C(O)CCSCc1ccccc1F,0,0.06564759,23444 -146861,COc1ccc(-n2ccsc2=S)cc1,0,0.37132588,6513 -146869,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C,0,0.47243857,3627 -146896,NC(CC(=O)O)c1cccc(OCc2ccccc2)c1,0,0.16548206,18291 -146905,CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cccc2nsnc12,0,0.109481476,21917 -146911,Cc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1C,0,0.3694501,6603 -146920,O=C(Nc1ccc(Cl)cc1)C1CC=CCC1C(=O)OCC(F)(F)C(F)F,0,0.17652877,17468 -146936,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccccn1,0,0.13189147,20645 -146941,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.19140224,16387 -147014,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1,0,0.2032224,15548 -147031,CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.24478523,12728 -147039,CCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,1,0.47600248,3551 -147045,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2cccs2)on1,0,0.3633402,6820 -147054,COc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1OC,0,0.07859154,23129 -147060,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.2048611,15443 -147082,COCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2,0,0.3356519,7915 -147094,COC(=O)c1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2,0,0.3266012,8304 -147137,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.13695537,20313 -147140,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.13729213,20282 -147144,COc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1,0,0.10693541,22034 -147168,COc1ccc(-n2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.4006984,5475 -147208,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(F)cccc1F,0,0.1147064,21650 -147220,COc1ccccc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.29141268,10029 -147232,CC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.22686924,13896 -147244,COC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33783615,7822 -147248,CCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.37695396,6296 -147297,CCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1,0,0.4327944,4575 -147310,Cc1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.20863841,15169 -147359,C#CCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.07258473,23276 -147372,COCCCNC(=O)CCN1C(=O)COc2ccc(C)cc21,0,0.066760555,23419 -147392,COc1cccc(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.08855239,22825 -147408,COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC,0,0.2390811,13092 -147412,CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1,0,0.19906688,15839 -147413,CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O,0,0.19754133,15940 -147415,c1ccc(-c2nc3ccccc3o2)nc1,0,0.43178365,4608 -147452,CC(=O)Nc1ccc2[nH]c3ccccc3c2c1,0,0.58830184,1730 -147467,CCOC(=O)CNC(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.17859706,17310 -147473,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1,0,0.065219104,23451 -147507,C=CCNC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.4347611,4526 -147516,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1,0,0.21789125,14519 -147519,Cn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c2ccccc21,0,0.20322455,15547 -147558,CC(NC(=O)C1C(=O)N(CCO)C2(C)CC1c1ccccc1O2)c1ccccc1,0,0.19602393,16029 -147562,CCOC(=O)c1c(C)c(C(=O)N(C)C2CCCCC2)c(C)n1C,0,0.24781342,12527 -147576,O=c1[nH]c(SCc2cccc(Cl)c2)nc2c1CCCC2,0,0.1720855,17766 -147578,CCN(CC)CCCNC(=O)c1cc(-c2cccc(Cl)c2)on1,0,0.4091018,5229 -147586,CCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.1675507,18145 -147611,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.21746887,14548 -147612,COc1ccc(OC)c(NC(=O)CC(Cc2ccccc2OC)C(=O)O)c1,0,0.17862153,17308 -147627,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1,0,0.50138986,3028 -147631,Cc1nc(CNS(=O)(=O)c2cc(F)ccc2F)cs1,0,0.12051412,21314 -147645,O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.23067977,13629 -147660,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1,0,0.13699195,20309 -147668,CCCCN=c1sc(C(=O)OC)cc(=O)n1CCCC,0,0.24043848,13007 -147677,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.14249553,19905 -147684,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCC1,0,0.22997783,13685 -147705,COC(=O)C(O)(CC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.18602242,16795 -147766,COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.37104833,6525 -147776,COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C,0,0.26509827,11482 -147785,CCCC(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.08704067,22871 -147812,Cc1n[nH]c(=O)c2cc3occc3n12,0,0.21374834,14801 -147820,C=CCSc1ncccc1C(=O)NCc1ccccc1,0,0.15141414,19331 -147910,COC(=O)c1cc2ccccc2c(=O)s1,0,0.27585053,10846 -147912,Cc1ccc(C)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.4523533,4051 -147922,CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.23831168,13137 -147931,CCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.16620502,18238 -147963,CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)c(C)n1CC,0,0.38549617,5987 -147973,Cc1nc2ccccc2n1S(=O)(=O)N(C)C,0,0.24851942,12492 -147978,COc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)N(C)C)C2)c1,0,0.10837494,21978 -148015,CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1,0,0.27129522,11123 -148019,COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1,0,0.5010915,3033 -148043,O=C(CN1C(=O)COc2ccccc21)NCCC1=CCCCC1,0,0.088863775,22815 -148068,Cc1ccc(CCNC(=O)C2CCC(=O)N2C2CCCC2)cc1,0,0.10868358,21958 -148103,COc1cccc(CNc2ccc(F)c(Cl)c2)c1O,0,0.46805927,3731 -148106,CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3OC)CC2)cc1,0,0.3932818,5712 -148111,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.25399116,12129 -148113,O=C1CCCc2c1cc(C(=O)NC1CCSC1=O)c(=O)n2-c1ccccc1,0,0.3236819,8425 -148116,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.120703034,21304 -148117,COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)c(OC)c1,0,0.115403034,21606 -148156,CC(C)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.18005572,17211 -148179,COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1,0,0.19072236,16449 -148196,Nc1ccccc1OCCOCCOc1ccccc1N,0,0.26566887,11444 -148199,COc1cccc(-c2cc(C(=O)N3CCCCC3C)no2)c1,0,0.2983659,9643 -148209,COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1,0,0.76763594,397 -148213,COc1ccc(-n2c(=O)cc(N3CCc4ccccc43)[nH]c2=O)cc1,0,0.29099375,10046 -148217,COc1cc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1Cl,0,0.2506301,12353 -148239,O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)cc1,0,0.32679272,8298 -148295,O=C(COc1ccccc1O)Nc1ccccc1Cl,0,0.43468732,4528 -148310,CCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2,0,0.38174245,6127 -148315,COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1,0,0.17018779,17928 -148326,COC(=O)c1sc(S(=O)(=O)N2CCCCC2)c(C(=O)OC)c1C,0,0.15863435,18804 -148335,CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1cccc(O)c1,0,0.19097617,16417 -148340,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)F,0,0.3981601,5557 -148348,CCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.100806676,22307 -148350,COc1ccc(CCNC(=O)c2cc(-c3ccccc3OC)on2)cc1OC,0,0.64356977,1133 -148354,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl,0,0.368481,6636 -148383,CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.10536702,22117 -148408,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.105456315,22111 -148409,O=C(Nc1ccccc1C(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.32703334,8286 -148428,CCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.26222047,11636 -148429,CCCNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.35544017,7080 -148436,Cc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1,0,0.23396502,13405 -148451,CC(C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.17818014,17353 -148455,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(C)cc2)CC1,0,0.16329925,18466 -148464,COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1,0,0.43477988,4525 -148471,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.24002503,13035 -148502,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)c1,0,0.10058337,22317 -148520,CCOC(=O)CCc1c(C)nc2ncnn2c1C,0,0.23782675,13167 -148543,CCCc1cc(=O)n2[nH]c(C)cc2n1,0,0.2367033,13237 -148553,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)c(OC)cc1OC,0,0.29880401,9627 -148568,Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.10272344,22228 -148570,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cc(Cl)ccc2C)c1C,1,0.67074585,934 -148581,CCCN(CCC)CCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.061952982,23517 -148588,COc1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.13689667,20316 -148624,CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.21557066,14678 -148627,CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21,0,0.48612523,3343 -148659,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.14516878,19725 -148735,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1,0,0.09577417,22523 -148736,COc1ccccc1CNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.112229206,21788 -148739,COCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1,0,0.18297276,17010 -148752,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.19619563,16020 -148753,CCCCC(=O)N=c1sc2cc(S(C)(=O)=O)ccc2n1C,0,0.33433676,7975 -148793,CCCCCn1c(CNC(=O)COC)nc2ccccc21,0,0.2490212,12456 -148822,COC(=O)C1=C(NC(=O)c2cccc(OC)c2)CCS1,0,0.18140514,17116 -148826,Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1C,0,0.43994024,4389 -148846,CCCCC(=O)N(c1ccc(C)c(C)c1)C1C=CS(=O)(=O)C1,0,0.13890567,20157 -148848,COCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1,0,0.13356629,20531 -148852,Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.20014754,15777 -148857,CCOc1ccc(OCC)c(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.22302382,14167 -148860,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.12416801,21108 -148861,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c(C)c1,0,0.2823452,10522 -148881,COc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,0,0.3332938,8025 -148904,COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1,0,0.43733707,4457 -148907,O=C(O)C1CCCCC1C(=O)Nc1ccc(Cl)cc1Cl,0,0.20999557,15085 -148914,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1,0,0.37967727,6212 -148928,COCCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.16137801,18617 -148929,CCCN(CCC)C(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.15159898,19325 -148964,Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1,0,0.22201101,14225 -148987,COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.17230524,17759 -149014,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.182792,17024 -149022,Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c1,0,0.09943624,22376 -149027,CCCCC1(CC)C(=O)NC(=O)NC1=Nc1ccc(OC)cc1,0,0.15693524,18922 -149045,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCOCC1,0,0.14947219,19457 -149053,COc1ccc(OC)c(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c1,0,0.07990594,23092 -149055,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)CC1,0,0.13939169,20114 -149060,Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1,0,0.11331361,21722 -149090,Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,0,0.2912713,10035 -149094,Cn1c(=O)cc(OCCCC(=O)N2CCCCC2)c2ccccc21,0,0.16030513,18692 -149108,Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4)oc3nc2c1,0,0.6549748,1057 -149172,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCc1ccco1,0,0.28881922,10163 -149186,COc1ccccc1N1CCN(CC(=O)Nc2cccc(F)c2)CC1,0,0.19821839,15884 -149210,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C,0,0.099211484,22390 -149212,CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.33550933,7920 -149225,COc1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.33857694,7783 -149229,Cc1cc(C)n2c(SCc3ccc(C#N)cc3)nnc2n1,0,0.14107227,20003 -149234,Cc1cccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)c1,0,0.45342925,4024 -149244,CCN(CC)CCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.11223341,21786 -149251,Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1,0,0.16004643,18706 -149269,CCOC(=O)C(O)(c1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,0,0.26725477,11342 -149274,COc1cccc(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1O,0,0.29500446,9824 -149279,CCCS(=O)(=O)N1CCC(C(=O)NCCCOC(C)C)CC1,0,0.23241542,13509 -149303,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1C,0,0.41264033,5129 -149312,O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccco1,0,0.31198737,8983 -149318,CCC(CC)C(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.17578773,17521 -149340,O=C1Nc2ccccc2SC(c2ccccc2)C1O,0,0.5433264,2329 -149360,Cc1cc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)n[nH]1,0,0.19695061,15975 -149363,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C,0,0.89085305,71 -149410,CCN(CC)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c(C)c1,0,0.52663773,2579 -149417,C=CCNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.27020276,11184 -149433,CCS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.2002464,15769 -149444,CCc1n[nH]c(=O)c2cc3occc3n12,0,0.17831704,17338 -149482,CC(C)Oc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.41666293,5029 -149496,O=C1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.15281153,19251 -149515,O=C(NCc1ccco1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.20339325,15527 -149547,COCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,0,0.2384897,13128 -149580,CC(C)CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.19657694,15999 -149585,COc1ccc(NC(=O)Nc2cccs2)cc1OC,0,0.3454223,7464 -149607,CCCCCC1CC(CC(=O)O)C(=O)O1,0,0.13713868,20297 -149621,O=C(O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.12664945,20965 -149636,CCn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.25199315,12254 -149643,Cc1cc(C(F)(F)F)nn1-c1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.5446087,2308 -149644,Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C,0,0.35947254,6955 -149700,COCCNC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1,0,0.12885168,20827 -149716,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.13494448,20440 -149718,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3C)ccc21,0,0.14247592,19907 -149727,Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccco4)on3)c2C)cc1,0,0.41103473,5177 -149740,COc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.083671644,22979 -149772,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)C(C)(C)C)CC1,0,0.16965678,17972 -149777,Cn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.20296383,15573 -149785,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1C,0,0.22737293,13857 -149792,O=C(O)CNS(=O)(=O)c1ccc(Br)s1,0,0.18392114,16947 -149815,O=C1CN(C(=O)c2ccco2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1,0,0.26255158,11616 -149816,Cc1ccc(CCN2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.14793082,19548 -149824,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1,0,0.18379736,16953 -149826,CCC(C)NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.13513881,20428 -149832,Cc1c(Cl)cccc1NC(=O)Cn1cccc1,0,0.16256048,18519 -149857,CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.38472778,6025 -149871,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1,0,0.42887554,4684 -149913,CCS(=O)(=O)N1CCCC(C(=O)NCCN(C)Cc2ccccc2)C1,0,0.18378793,16954 -149919,CCS(=O)(=O)NCc1cn2c(C)csc2n1,0,0.092822865,22649 -149932,Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1,0,0.2162049,14630 -149937,COC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1,0,0.6443692,1127 -149947,CCCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.16757478,18139 -149963,O=C(Nc1cccc(O)c1)C1CCCN1C(=O)OCc1ccccc1,0,0.12778115,20897 -149979,COc1cccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)c1,0,0.36223802,6867 -149988,COc1ccccc1N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.39459914,5678 -150012,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1,0,0.18514262,16865 -150014,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.16254832,18520 -150028,CCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,1,0.48523754,3361 -150029,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1,0,0.23884514,13105 -150043,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.2588345,11825 -150059,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.19473739,16127 -150080,O=C(O)c1cccc(Cn2cccn2)c1,0,0.15398733,19167 -150087,CCC(C)NC(=O)CC(c1ccc(OC)cc1)n1cccc1,0,0.16878092,18044 -150106,CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1,0,0.18198958,17077 -150118,O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,0,0.31830767,8677 -150163,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)Oc1ccccc1,0,0.21595818,14645 -150169,COc1ccc(Cl)cc1C(=O)Nn1cnc2ccccc2c1=O,0,0.38173297,6128 -150173,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)c1,0,0.38038465,6181 -150175,CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12,0,0.42534485,4781 -150179,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1,0,0.06587276,23440 -150183,CCCCN(C)C(=O)c1sc2ncn(CC)c(=O)c2c1C,0,0.20768416,15227 -150185,COC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,0,0.21164131,14945 -150186,COCc1cc(C)c(C#N)c(=S)[nH]1,0,0.47471306,3576 -150223,CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.3704465,6551 -150283,COc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.12765971,20909 -150285,Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)O,0,0.08850497,22827 -150293,O=C(CCOc1ccccc1)NCc1ccccc1,0,0.20680773,15295 -150303,CCC1SC2=NC(C)=C(C(=O)OC)C(c3ccc(C)cc3)N2C1=O,0,0.23250927,13504 -150311,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.20488138,15439 -150319,COc1ccc(OC)c(S(=O)(=O)NCc2cn3ccsc3n2)c1,0,0.2360471,13282 -150323,COC(=O)CNC(=O)CCCCC(=O)NCC(=O)OC,0,0.1820492,17072 -150340,O=c1cc(O)nc(SCc2ccc(Cl)cc2)[nH]1,0,0.18964376,16529 -150356,CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1,0,0.24712953,12581 -150366,CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.20443389,15474 -150370,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.2676816,11315 -150382,COc1cccc(CC(=O)NCC2COc3ccccc3O2)c1OC,0,0.21513729,14702 -150390,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCC(C)C,0,0.10618404,22074 -150414,COc1ccc(N2CCN(C(c3cccs3)C(C)NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.20236057,15619 -150422,O=C(O)C1CCCN1C(=O)OCc1ccccc1,0,0.17351489,17668 -150426,OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2,0,0.47574952,3558 -150442,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C,0,0.14890544,19482 -150457,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC,0,0.14146718,19972 -150465,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl,0,0.31773618,8704 -150471,CCCCN(C)CCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.07173881,23293 -150494,CCOC(=O)C1CCN(C(=O)CC(NS(=O)(=O)c2ccc(OC)cc2)C(C)C)CC1,0,0.11768374,21476 -150555,Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.28357205,10463 -150567,O=c1c2ccccc2n(Cc2ccc(F)cc2)c(=O)n1C1CCCC1,0,0.339964,7717 -150571,COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,0,0.30453554,9335 -150576,Cc1cccc(C)c1NC(=O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1,0,0.46825486,3726 -150594,CCCC(=O)c1cc2ccccc2oc1=O,0,0.3298599,8158 -150644,O=C1CC2(CCCCC2)Oc2ccc(O)cc21,0,0.24865098,12482 -150650,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.15517339,19075 -150663,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3)c2C)CC1C,0,0.34782925,7351 -150675,CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N,1,0.29230395,9968 -150688,COc1ccc(Cc2nnn(CC(=O)O)n2)cc1,0,0.15159188,19326 -150717,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21,0,0.16049157,18679 -150726,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.13508008,20431 -150765,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCC(=O)O,0,0.13396771,20508 -150783,COc1ccc(-c2csc(=Nc3ccccc3)n2CCO)cc1,0,0.3955384,5636 -150793,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccn1,0,0.6137488,1436 -150800,CCOc1cc(-c2ccccc2)nc(N)n1,0,0.41366813,5102 -150806,N#Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.21390809,14787 -150809,CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F,0,0.37383014,6419 -150820,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1,0,0.14424622,19790 -150842,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1C,0,0.0920496,22685 -150887,COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.393053,5722 -150893,CSCCC(NC(=O)c1occc1C)C(=O)O,0,0.13920014,20134 -150900,CSc1nsc(SC)c1C(=O)OCC(F)(F)F,0,0.24463315,12737 -150944,COC(=O)c1cn(CCOc2ccccc2)c2ccccc12,0,0.3610977,6906 -150948,COc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1,0,0.532164,2505 -150970,COC(=O)CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.15316282,19226 -150984,Cc1cc(C(=O)O)c(S(C)(=O)=O)s1,0,0.11914736,21394 -151009,CC(=O)NC1=NC(=O)CS1,0,0.056427166,23591 -151011,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.3055498,9283 -151021,Cc1ccc(CNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1,0,0.26349443,11577 -151076,COc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1,0,0.251354,12297 -151083,COC(=O)Cn1ncn2c(cc3oc(C)cc32)c1=O,0,0.16883755,18037 -151085,COc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.18251246,17040 -151151,CCCCCNC(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.16539928,18299 -151164,Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1,0,0.32553124,8346 -151166,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)c2cnccn2)cc1,0,0.32938522,8178 -151168,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.08063944,23067 -151170,CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C,0,0.13956799,20098 -151183,Cc1cc2ccccc2c(=O)[nH]1,0,0.37546882,6349 -151185,CCN(CC)c1nc(N(CC)CC)[nH]c(=O)n1,0,0.21141571,14971 -151190,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC(C)(C)C)c1,0,0.23514329,13343 -151233,CC(=O)NCCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O,0,0.06785524,23388 -151236,O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)N1CCCc2ccccc21,0,0.11516984,21618 -151256,Cc1ccc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.2578395,11883 -151258,Cc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.3142161,8884 -151259,Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C,0,0.16858108,18063 -151283,CCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.080607735,23071 -151288,CCOC(=O)Nc1cc(Br)c2c(c1)OCCO2,0,0.27261463,11047 -151293,CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,0,0.603967,1548 -151295,CCN(CC)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O,0,0.14387016,19813 -151299,CCC1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O,0,0.15750454,18880 -151305,CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC,0,0.5779215,1873 -151315,Cc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)cc1,0,0.05277228,23641 -151317,COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1,0,0.28622454,10303 -151339,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1C,0,0.23021184,13667 -151358,O=C(CCn1cccc1)Nc1cccc(F)c1,0,0.15793997,18856 -151374,CCOC(=O)c1c(C)c(C(=O)NC(C)COC)c(C)n1CC,0,0.19642386,16005 -151413,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc2CC1C,0,0.12565729,21019 -151440,CCCCCSc1nnc(C)c(=O)[nH]1,0,0.07857638,23130 -151466,CSCCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,0,0.2714922,11110 -151473,CC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F,0,0.10420038,22177 -151500,CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21,0,0.5090068,2891 -151526,CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1,0,0.22012728,14362 -151545,Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.27809745,10733 -151547,CCOC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.08993403,22770 -151549,CCCCN(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)CC)cc2c1=O,0,0.18725172,16709 -151559,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.4825059,3411 -151572,CCCCOC(=O)c1cccc(NC(=O)CC)c1,0,0.14214979,19924 -151575,CCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.21021193,15064 -151582,Cc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1,0,0.27801728,10738 -151625,CCOC(=O)CSc1nnc(-c2nnc(SCC(=O)OCC)n2CC)n1CC,0,0.4016343,5446 -151629,CCOC(=O)C1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1,0,0.33011907,8152 -151668,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCOCC2)o1,0,0.17120492,17841 -151719,COc1ccccc1-c1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.4768884,3536 -151720,COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.16463374,18354 -151722,CCOC(=O)c1c(C)c(C(=O)NCCOC)c(C)n1CC,0,0.24283943,12850 -151725,COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(OC)c1,0,0.25894368,11814 -151743,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(Cl)cc2)c1C,0,0.44894144,4164 -151749,CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.3996242,5508 -151760,O=C(O)C1CCN(c2ncccn2)CC1,0,0.16482669,18334 -151785,O=C(O)C(Cc1ccccc1)n1cccc1,0,0.19960515,15809 -151791,COc1ccc(CCNC(=O)CCn2cccc2)cc1OC,0,0.08821902,22837 -151813,CCOc1ccc(OCC)c(NC(=O)CNS(=O)(=O)c2cccs2)c1,0,0.27546683,10867 -151870,CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.15898342,18784 -151885,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.08938079,22790 -151886,CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1=NCCS1,0,0.31566823,8802 -151887,CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,0,0.33251792,8057 -151897,CCOc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1OC,0,0.53011125,2533 -151955,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1,0,0.17536893,17553 -151969,CCCc1ccc(C(C)NC(=O)c2cnccn2)cc1,0,0.24781667,12525 -151970,CCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C,0,0.18343207,16986 -151983,CCCCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.2566115,11968 -151984,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(Cl)c1)C(=O)NCCOC,0,0.39960876,5509 -152032,Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)nc1,0,0.374974,6369 -152040,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCCOC(C)C,0,0.040062238,23728 -152069,Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C,0,0.35621253,7055 -152079,Cc1ccc(Cn2c(=O)cc(C(=O)O)c3ccccc32)cc1,0,0.253134,12184 -152090,CCOC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.31812584,8688 -152099,CC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2,0,0.31445858,8872 -152103,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)cc1,0,0.34752145,7362 -152109,COCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2,0,0.07856711,23132 -152116,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCC1CCCO1,0,0.11039213,21877 -152143,COc1ccccc1-n1cnc2cc(C(=O)NCc3ccco3)ccc21,0,0.45508355,3994 -152217,O=C(O)CC(c1ccc(Cl)cc1)n1cccc1,0,0.2369629,13220 -152232,COCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.052454755,23646 -152234,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1,0,0.37541884,6354 -152248,Cc1cccc(Cn2cnc3c(nnn3Cc3ccccc3F)c2=O)c1,0,0.2432142,12822 -152253,CN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.099723704,22362 -152296,CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,0,0.20817648,15195 -152301,CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1,0,0.14418262,19795 -152308,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C)c1=O,0,0.08772482,22853 -152314,O=S(=O)(c1ccc(F)cc1)N1CCCC(CO)C1,0,0.2971951,9709 -152360,COC(=O)c1sc2ccccc2c1C(=O)OC,0,0.24746178,12551 -152366,Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1,0,0.1797164,17231 -152394,CN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.11243379,21777 -152395,CSC1=NCCN1C(=O)c1cccc(Br)c1,0,0.17958574,17241 -152399,CCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.37573338,6344 -152410,O/N=C1\CC/C(=N\O)c2nn(-c3ccc(Cl)cc3Cl)nc21,0,0.6692514,943 -152413,COCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,0,0.268584,11265 -152415,COc1ccc(-n2c(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1,0,0.30707645,9217 -152419,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc12,0,0.13554727,20397 -152422,CN(C)c1nccc(Nc2ccccc2)c1C#N,0,0.47109094,3665 -152444,Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.10953561,21912 -152448,O=C(O)CCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.108315326,21981 -152453,CC1=NCCN1S(=O)(=O)c1ccc(Br)c(C)c1,0,0.23946795,13066 -152474,COc1ccc(NC(=O)NCc2cccn2C)c(OC)c1,0,0.15422457,19145 -152481,CCOc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.37393194,6415 -152546,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.19820215,15885 -152553,CCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O,0,0.2979091,9670 -152556,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCOCC1,0,0.06339064,23485 -152593,COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.40267408,5416 -152595,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.30740368,9204 -152604,C[N+]1([O-])[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.23959483,13057 -152631,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccnc3)no2)cc1,0,0.32802016,8236 -152683,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1=NCCS1,0,0.17625679,17485 -152703,CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1,0,0.20743984,15244 -152737,COc1ccccc1Nc1nc(C)cc(=O)[nH]1,0,0.43402386,4542 -152750,COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC,0,0.48683003,3324 -152759,OCc1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,0,0.2542648,12103 -152794,CCc1ccccc1NC(=O)c1cnccn1,0,0.32735232,8262 -152798,COc1cccc(C(=O)Nc2cccc(OC(C)=O)c2)c1,0,0.2764008,10821 -152810,CCCS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.21319625,14840 -152819,COCc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.26972336,11208 -152852,CCCOc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.24688543,12589 -152878,CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OCC)c1OCC,0,0.36042902,6929 -152897,COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1OC,0,0.14042282,20049 -152918,COc1ccc(OC)c(S(=O)(=O)Nc2c(F)cccc2F)c1,0,0.3555301,7076 -152920,COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.49915588,3083 -152923,O=C(Nc1ccccc1OC(F)F)c1ccccc1,0,0.31698287,8747 -152939,C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1,0,0.3255735,8344 -152947,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,0,0.57286406,1921 -152953,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCCCC1,0,0.13932082,20124 -152971,Cc1cc(C)n(-c2nc(C)nc(N)n2)n1,0,0.2767947,10801 -152978,CSc1ccccc1NC(=O)c1ccco1,0,0.2566424,11965 -152981,Cc1oc(C(=O)O)cc1COc1ccccc1Cl,0,0.24035922,13016 -152982,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2F)CC1,0,0.1537441,19187 -153017,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.16092795,18650 -153044,COCc1nc(-c2cc(Br)ccc2OC)no1,0,0.26513326,11478 -153052,COc1ccc(NC(=O)c2cc(C)on2)cc1OC,0,0.38922822,5860 -153053,Cc1c(Cl)cccc1N(CC(=O)O)S(C)(=O)=O,0,0.21066101,15030 -153061,CC(=O)Nc1nc(C)nc(-c2ccccc2)c1C(C)=O,0,0.3462976,7417 -153073,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCO2,0,0.4373558,4456 -153077,CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1,0,0.47147226,3655 -153125,CC(NC(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.10866269,21959 -153136,CCOC(=O)c1ccc(N=C2NC(=O)CS2)cc1,0,0.22773023,13836 -153139,CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1,0,0.2198264,14378 -153164,CCCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1,0,0.2373788,13193 -153184,Cc1c(NC(=O)c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.28697145,10260 -153201,CC(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.4092044,5227 -153208,COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.16768722,18128 -153210,CCOc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.35672778,7039 -153222,O=c1c(Cl)c(NCCO)ncn1-c1ccccc1,0,0.35461998,7112 -153236,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,0,0.23092993,13608 -153252,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.19402824,16181 -153253,CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(C)ccc1OC,0,0.059812162,23551 -153260,O=C(NCCCN1CCCC1=O)c1cccc(C(F)(F)F)c1,0,0.14616814,19658 -153278,C=CCNC(=O)CCCOc1cc(C)ccc1C,0,0.26536825,11461 -153282,O=C(c1cccc(F)c1)n1nnc2ccccc21,0,0.19486228,16120 -153311,CNC(=O)c1cc2ccc(OC)cc2oc1=O,0,0.31903896,8639 -153313,COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Cl)n1,0,0.26472935,11500 -153333,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(F)cc1,0,0.25273383,12208 -153341,CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)c(Br)c1,0,0.33470893,7960 -153342,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C)c1,0,0.39940432,5515 -153348,Cc1cccc(NC(=O)COc2ccccc2)c1,0,0.23275155,13489 -153392,COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.13308947,20564 -153415,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C,0,0.1796483,17238 -153426,COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.32111564,8541 -153428,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O,0,0.09520627,22542 -153431,Nc1nc(-c2ccccc2)nc(-c2ccccc2O)n1,0,0.41868046,4969 -153443,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2nc(CCCO)nc2N1,0,0.30119357,9498 -153461,Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.2905637,10066 -153489,CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1,0,0.3331739,8031 -153492,CSc1ccc(Cl)c(C(=O)NCC(C)C)c1,0,0.29855794,9635 -153495,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1,0,0.24366194,12801 -153536,CCOC(=O)C1C(=O)NC2(C)CC1c1cc(OC)ccc1O2,0,0.22370325,14116 -153539,CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O,0,0.17240661,17752 -153544,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.12356054,21133 -153546,COc1cc2[nH]c(=S)n(NC(=O)CC(C)C)c(=O)c2cc1OC,0,0.17763871,17389 -153552,COC(=O)Oc1c(Br)c(=O)oc2ccccc12,0,0.35247585,7184 -153590,COc1ccc(S(=O)(=O)NC2CCCC2)cc1Br,0,0.07695568,23180 -153622,CC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0,0.13090314,20712 -153632,Nc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1,0,0.4739974,3590 -153640,N#C/C(=C\c1ccc[nH]1)S(=O)(=O)c1ccccc1,0,0.16323386,18471 -153643,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccco2)cc1,0,0.19881013,15845 -153663,CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.24293785,12843 -153679,Cn1cnc2c1c(=O)n(Cc1ccc(F)cc1Cl)c(=O)n2C,0,0.26945204,11219 -153682,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1Cl,0,0.12823188,20869 -153685,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1,0,0.21349831,14819 -153689,COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1,0,0.55392265,2147 -153707,CCCc1nc(NC(C)=O)c(C#N)c(-c2ccco2)c1CC,0,0.54856336,2250 -153712,CC(C)OC(=O)CSc1nc2ccccc2s1,0,0.27076206,11155 -153730,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)n1,0,0.23939414,13073 -153747,CS(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2,0,0.16361792,18437 -153749,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.10018488,22338 -153764,CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.2788744,10686 -153766,CCc1cccc(NC(=O)C2CCCC2)c1,0,0.21475257,14734 -153773,CCc1ccccc1N(CC(=O)OC)S(C)(=O)=O,0,0.2518841,12266 -153790,CCOC(=O)C1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.19632639,16011 -153813,CNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.3316129,8093 -153816,O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.09362239,22604 -153841,O=S(=O)(Nc1cccnc1)c1cccc(C(F)(F)F)c1,0,0.18567933,16815 -153854,O=C(Nc1ccc2c(c1)OCO2)c1c(F)cccc1F,0,0.26812047,11293 -153864,COC(=O)Nc1nnc(-c2ccncc2)s1,0,0.23389417,13414 -153878,CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.2866172,10279 -153881,CC(CC(=O)Nc1ccncc1)c1ccccc1,0,0.24466398,12735 -153893,COC(=O)c1ccccc1NC(=O)N1CCCC1,0,0.17982478,17224 -153914,CCOCCCNC(=O)N1CCOCC1,0,0.19481538,16122 -153920,CC1(C)CC(=O)c2sc(NS(C)(=O)=O)nc2C1,0,0.061189223,23531 -153929,CCCCc1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.35218337,7194 -153933,COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.20204368,15647 -153955,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.53367496,2485 -153977,CCCCc1cc2c(c(NC(=O)CC)n1)c(=O)oc1ccccc12,0,0.41742235,5001 -154035,NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO,0,0.38700137,5931 -154045,CCOC(=O)C1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.19265062,16297 -154058,CC(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.23383445,13418 -154098,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1,0,0.18637247,16773 -154115,COC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)cc12,0,0.48666322,3326 -154130,N#Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.71354365,666 -154166,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12105872,21279 -154208,COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1,0,0.47835985,3504 -154221,COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1,0,0.3836252,6063 -154225,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.28310817,10482 -154227,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17125472,17834 -154230,COc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(=O)[nH]3)c2C)cc1,0,0.24035327,13018 -154247,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1C,0,0.2757169,10851 -154254,CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F,0,0.104965575,22144 -154260,Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1,0,0.64600503,1121 -154307,COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N,0,0.2555489,12021 -154308,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.21331938,14827 -154324,Cc1c(Cl)cccc1NC(=O)CCCCCN1C(=O)CCC1=O,0,0.21111959,14992 -154326,Cc1nc(-c2ccccc2)sc1C(N)=O,0,0.3249059,8366 -154327,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1,0,0.3148416,8853 -154336,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.43575436,4495 -154355,Cc1cc(N(CC(=O)O)S(C)(=O)=O)ccc1Br,0,0.20979,15100 -154361,CCOC(=O)C1CCCCN1Cc1ccccc1C(F)(F)F,0,0.22779584,13833 -154370,CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccccc1,0,0.34612247,7424 -154401,Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1,0,0.23791558,13160 -154407,CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21,0,0.33106133,8112 -154413,CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.275982,10838 -154433,CNS(=O)(=O)c1cc(OC)ccc1OC,0,0.21279973,14867 -154448,CCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.13614155,20360 -154453,CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.19967653,15806 -154459,COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1,0,0.19086204,16438 -154473,CCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1,0,0.4111426,5174 -154474,CCOc1ccc(NC(=O)C(C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1,0,0.23737386,13195 -154477,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1,0,0.1256463,21022 -154512,COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C,0,0.43335262,4558 -154524,CCOC(=O)c1cnc(-c2cccc(OC)c2)[nH]c1=O,0,0.3194572,8618 -154539,COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.31757283,8710 -154543,CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.16526161,18308 -154561,Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.4882002,3305 -154591,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.16903123,18016 -154592,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12370829,21126 -154596,NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,0,0.61681384,1404 -154598,COC(=O)c1ccccc1NC(=O)C1CCCC1,0,0.18790898,16655 -154614,COC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16241743,18525 -154619,COc1ccc(CNC(=O)NC2CCCCC2)cc1,1,0.15700293,18918 -154624,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCOCC2)c1,0,0.1107223,21859 -154625,CCN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.18572886,16812 -154649,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.21220629,14905 -154660,C=CCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1,1,0.088499255,22829 -154663,CCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.099372655,22378 -154673,Cc1c(N(C)C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.18081228,17151 -154678,COC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.18277554,17027 -154681,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.3194555,8619 -154686,COc1ccc(C(=O)c2ccc(N3CCN(C4CC(=O)NC4=O)CC3)cc2)cc1F,0,0.36673406,6698 -154716,COC(=O)c1ccc(C(=O)OC)c(NS(C)(=O)=O)c1,0,0.16477092,18342 -154723,COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.46940577,3698 -154730,CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.18106847,17134 -154744,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.3062582,9246 -154747,Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12,0,0.23059031,13636 -154748,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1,0,0.35039917,7264 -154767,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(N)=O,0,0.15468286,19111 -154775,CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1,0,0.41248488,5137 -154777,COc1cccc(-c2nc(-c3ccccc3)no2)c1,0,0.24523668,12697 -154793,C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O,0,0.3469283,7392 -154794,C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1,0,0.098541096,22417 -154807,O=C(NCCc1ccccc1)C1CC(c2ccccc2O)=NO1,0,0.38743573,5921 -154811,C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.2757796,10850 -154816,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.17499992,17575 -154822,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO,0,0.4107152,5188 -154838,COc1ccc(S(=O)(=O)Nc2nncs2)cc1,0,0.30385914,9373 -154856,COc1cc(Cl)cc(C#N)c1OCC(=O)O,0,0.105608515,22103 -154862,Cc1ccc(Nc2nc(Oc3ccc(=O)[nH]n3)nc(N(C)C)n2)cc1,0,0.44110414,4354 -154881,COC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.4414502,4344 -154883,COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1,0,0.47349522,3605 -154887,CCCC(C)C(=O)Nc1ccc(Cl)cn1,0,0.27186623,11092 -154890,N#Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.065165296,23454 -154894,O=C(O)CCS(=O)(=O)c1cccc2cccnc12,0,0.3703774,6556 -154923,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CCC2,0,0.17166026,17804 -154949,COc1cccc(-c2csc3nc[nH]c(=O)c23)c1,0,0.526216,2585 -155029,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1,0,0.43994892,4388 -155030,CC(=O)Oc1cc2c(C(C)=O)coc2c2ccccc12,0,0.5319595,2506 -155101,O=C(CSc1nnc(Cc2ccccc2)o1)NC1CCCCC1,0,0.16698071,18178 -155151,Cc1ccc(NC(=O)c2ccc3ccccc3n2)nc1,0,0.4853846,3360 -155171,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1,0,0.18433696,16917 -155181,c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1,0,0.1680453,18104 -155188,Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C,0,0.19945486,15816 -155189,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.23212034,13528 -155197,COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.24216402,12898 -155203,Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccco4)cc3)o2)cc1,0,0.3360526,7896 -155230,CCC(Sc1nnc(C)s1)C(=O)Nc1nccs1,0,0.1675695,18141 -155241,Cc1nc(NC(=O)c2cc3c(s2)CCCCC3)sc1C(=O)N(C)C,0,0.5337392,2484 -155262,Cc1nc(SCC#N)c2c3c(sc2n1)CCC3,0,0.39238185,5742 -155263,O=C(NCC1CCCO1)c1cccc(Br)c1,0,0.24880052,12469 -155287,CCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.09326501,22627 -155294,CCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.15540186,19061 -155309,CCN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(CC)C1=O,0,0.107104175,22028 -155328,CCOCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccco1,0,0.16161211,18596 -155341,CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.23531598,13331 -155350,Cc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.44534022,4241 -155360,COc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,0,0.15531118,19065 -155363,COc1ccccc1CNC(=O)c1ccoc1C,0,0.23660673,13244 -155382,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1,0,0.18952423,16533 -155397,O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2C2OCCC2C13,0,0.41421223,5089 -155448,Cc1ccc(S(=O)(=O)CC(=O)N(C)C)cc1,0,0.39478642,5669 -155480,CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.5382522,2417 -155482,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2O,0,0.20806627,15203 -155528,CC(=O)c1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.14849709,19511 -155535,Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)c1,0,0.26554003,11453 -155538,O=C(Nc1ccncc1)c1c(F)cccc1F,0,0.2678215,11307 -155545,COC(=O)Nc1nnc(SCc2ccc(C)cc2)s1,0,0.20893997,15151 -155557,CC(C)(C)c1cc(C(=O)NCc2ccco2)ccn1,0,0.1973285,15949 -155602,CCc1ccccc1N(CC(=O)O)S(C)(=O)=O,0,0.20806643,15202 -155634,CC(=O)c1c(C(C)=O)c(C)n(CC2CCCO2)c1C,0,0.1568115,18931 -155662,COCCCNC(=O)CCCCC(=O)NCCCOC,0,0.13350374,20533 -155682,COc1ccc(C2(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)cc1OC,0,0.25262907,12215 -155699,COc1ccc(Cl)cc1NC(=O)N1CCN(CCc2ccccc2)CC1,0,0.22734055,13859 -155739,CC(=O)Nc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2F)cc1,0,0.22620451,13942 -155750,CCN(CC)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.24829833,12504 -155761,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1,0,0.13277481,20587 -155769,Cc1cc(C)c(C#N)c(N2CCN(CCOc3ccc(Cl)cc3)CC2)n1,0,0.6066946,1508 -155776,O=C(Oc1ccc2c(c1)OCC2=O)c1ccccc1,0,0.47721103,3524 -155812,CCn1c(C(O)c2cccc(OC)c2OC)nc2ccccc21,0,0.5544424,2142 -155828,CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.50075823,3042 -155849,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.25000888,12389 -155854,CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1,0,0.33544105,7925 -155860,CCCN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,0,0.28628042,10299 -155867,O=c1cc[nH]c2c(C(F)(F)F)cccc12,0,0.39513633,5654 -155885,CCOC(=O)/C(C(N)=NCCO)=C(/O)c1ccccc1,0,0.29885805,9622 -155894,CCSc1nc2ccccc2n1CC(=O)OC,0,0.21805944,14503 -155916,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)s1,0,0.23039487,13648 -155933,CCOCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2,0,0.14086865,20018 -155940,CC1(C)Cn2c(nnc2-c2ccccc2)S1,0,0.15769239,18866 -155965,CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(=O)O,0,0.11309633,21733 -155980,COCc1cc(C)nc2sc(C(=O)OC)c(N)c12,0,0.49860972,3093 -155982,Cc1cccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)n1,0,0.38344255,6072 -155983,CC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.16378032,18417 -155985,COC(=O)c1ccc(Cl)c(NC(C)=O)c1,0,0.19433656,16156 -156001,CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2,0,0.561211,2055 -156049,O=C(NC1=NCCS1)c1ccc(Cl)s1,0,0.2857223,10331 -156053,CCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15993445,18714 -156056,COc1ccccc1N1CC(C(=O)Nc2cccc(C(=O)O)c2)CC1=O,0,0.09272863,22655 -156073,O=C(Nc1ccc(F)cc1)c1cccnc1N1CCOCC1,0,0.19778964,15918 -156086,c1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.566088,2001 -156106,COc1ccccc1C1(CC(=O)O)CCOC(C(C)C)C1,0,0.21696186,14578 -156123,CCS(=O)(=O)NCCCCc1ccccc1,0,0.17098533,17861 -156132,CCOC(=O)c1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.2178987,14517 -156154,CN(CCc1ccccn1)Cc1ccc(Cl)cc1,0,0.3003151,9548 -156182,CCOC(=O)C1CCCN(Cc2ccccc2OCC)C1,0,0.19001795,16502 -156185,Cn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O,0,0.17845516,17321 -156194,CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)on3)cc2C1=O,0,0.29368952,9890 -156199,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2Cl)=NO1,0,0.41778588,4994 -156228,CC1CCc2nc(NC(=O)c3ccco3)sc2C1,0,0.24147226,12949 -156245,CS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.117469236,21490 -156253,Cc1nc2cc(S(=O)(=O)C(F)(F)F)ccc2s1,0,0.113461226,21713 -156262,Cc1ccc2c(c1C)NC(=O)C2(O)CC(=O)c1ccc2c(c1)OCO2,0,0.4230373,4847 -156271,CC(NC(=O)COc1ccccc1)C1COc2ccccc2O1,0,0.22920972,13730 -156277,COc1ccc(-c2cn[nH]c2N)c(OC)c1,0,0.24461278,12738 -156289,CCOC(=O)c1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.14094254,20012 -156330,COCCCNC(=O)c1cccc(OC)c1OC,0,0.236763,13231 -156333,COc1ccc(C(=O)NCC2OCCc3ccccc32)c(O)c1,0,0.44619146,4227 -156396,COc1cccc(-c2nn(-c3ccccc3)cc2CO)c1,0,0.4495224,4141 -156404,CSc1nc2cc(F)c(F)cc2n1C,0,0.3246253,8384 -156411,Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1,0,0.14934555,19462 -156417,CC(C)C12CN3CCN(CC(C3)C1O)C2,0,0.2435561,12804 -156419,O=C1c2ccccc2C(=O)N1Cc1ccco1,0,0.27978623,10650 -156427,Cn1c(-c2ccccc2)cnc1SCC(=O)NCc1ccco1,0,0.26834437,11278 -156431,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2F)cc1,0,0.13228564,20625 -156443,COC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.24177888,12922 -156468,COc1cccc(OC)c1OCCCSc1nc(C)cc(=O)[nH]1,0,0.22060826,14333 -156474,Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2,0,0.43315265,4566 -156510,O=C(NCc1ccccc1F)c1cccs1,0,0.21953303,14392 -156516,COCc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C(C)C)ccc1OC,0,0.2593719,11785 -156523,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC)CC2)c1,0,0.28829256,10195 -156535,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1,0,0.3957382,5631 -156549,CCCCc1nnc(NC(=O)C2CCCO2)s1,0,0.17692675,17436 -156550,NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.14090621,20015 -156589,CCCCCOC(=O)c1ccccc1C(=O)O,0,0.07174022,23292 -156603,CCOC(=O)Nc1cccc(Nc2ccccc2)c1,0,0.36978763,6585 -156606,Cc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1,0,0.16168916,18586 -156607,COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1,0,0.29614297,9757 -156615,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1,0,0.65040845,1095 -156639,Cc1ccc(C(=O)CCNc2ccc(Br)cc2)o1,0,0.22890979,13753 -156644,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1C,0,0.16644122,18218 -156647,O=C(c1cccc(C(F)(F)F)c1)N1CCCCCC1,0,0.21535876,14692 -156656,COc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1,0,0.1476653,19568 -156672,COc1cc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc(OC)c1,0,0.39232263,5745 -156678,CCc1ccc(CN(C)CCc2ccccn2)cc1,0,0.27100775,11143 -156692,CCCOC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.26277605,11608 -156694,CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(CC(C)C)s2)[nH]c1=O,0,0.06456698,23465 -156712,CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.23888154,13101 -156715,[O-][n+]1onc2c1CCc1nnccc1-2,0,0.25668228,11960 -156720,CCCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.2514584,12290 -156745,O=C(Nc1ccc2c(c1)OCO2)c1cnn2cccnc12,0,0.32600567,8327 -156755,C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N,0,0.39865974,5546 -156765,CC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.3525331,7182 -156766,CCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.16517277,18315 -156779,COc1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1,0,0.10081683,22306 -156787,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nonc2N)n1,0,0.1630994,18477 -156819,CCOC(=O)c1cc(C)sc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.14809826,19535 -156823,Clc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.19872607,15848 -156844,COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.2875332,10230 -156850,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1,0,0.25240317,12223 -156886,O=C(CSc1nnc2ccccn12)N1CCOCC1,0,0.08013299,23089 -156901,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1,0,0.4484447,4183 -156911,O=C(Nc1ccon1)c1ccc2c(c1)OCO2,0,0.255801,12001 -156917,O=C(/C=C/Nc1ccc(F)cc1)c1ccco1,0,0.36916244,6612 -156951,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.19386372,16193 -156980,Cc1cc(NS(=O)(=O)c2ccc(OCCNS(C)(=O)=O)cc2)no1,0,0.30303198,9414 -157008,COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1OC,0,0.5604417,2068 -157009,Nc1cc(N)nc(SCc2ccccc2)n1,0,0.34523636,7478 -157012,CC(C)C(=O)NCCc1nc2ccccc2n1C,0,0.20953242,15112 -157029,COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.40672567,5290 -157090,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NC1CCCCC1,0,0.09168709,22694 -157118,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCc1ccco1,0,0.4753838,3564 -157130,Nn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1,0,0.09135609,22705 -157139,CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CCCC2=O)N1,0,0.3522193,7192 -157154,COc1ccc(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)cc1OC,0,0.40807846,5260 -157157,Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1,0,0.2955319,9797 -157167,C=CCN(CC=C)C(=O)Cc1ccc(F)cc1,0,0.46232808,3841 -157177,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.3329045,8043 -157193,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.30914673,9114 -157203,CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.22444373,14064 -157208,Cc1cc(C(F)F)n2nc(C(=O)Nc3c(F)cc(F)cc3Br)nc2n1,0,0.38276678,6100 -157212,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3nccs3)ccc12,0,0.29620737,9752 -157213,CC1=C(C(=O)OC(C)C)C(C)C(C(=O)OC(C)C)=C(C)N1,0,0.21034455,15053 -157219,O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.37220007,6483 -157223,CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)cc1,0,0.2888926,10158 -157226,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.1813095,17123 -157280,Cc1cc(C)cc(Oc2ccc(N)cc2)c1,0,0.46620223,3770 -157303,CN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.16341873,18453 -157304,C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N,0,0.33517662,7940 -157312,CC1CC(C)CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1,0,0.16105776,18642 -157316,O=C(O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.13892765,20154 -157336,CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.32584977,8334 -157367,O=C(COc1ccccc1)N1CCc2ccccc2C1,0,0.16087614,18654 -157373,CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12,0,0.3910152,5784 -157380,COc1ccc(OC)c(NC(=O)C2CCCC2)c1,0,0.18600498,16796 -157409,N/C(CC(=O)NCCOc1ccccc1)=N\O,0,0.15212883,19290 -157415,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3)ccc21,0,0.29405415,9871 -157449,O=C(NCc1ccccc1)C1CC2CCCC(C1)C2=O,0,0.190206,16491 -157459,CCN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.2894011,10132 -157482,Cc1ccc(-n2ncc(C#N)c2/N=C/N(C)C)cc1,0,0.3878921,5908 -157504,Cc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O,0,0.20739494,15245 -157512,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC,0,0.25934097,11786 -157519,CCCC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21100469,15000 -157520,CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1,0,0.09298346,22638 -157526,O=C(NC(C(=O)O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1478177,19558 -157534,CC(C)(CO)NCc1ccccc1OCC(=O)Nc1ccccc1,0,0.19694847,15976 -157537,CCN(Cc1ccccc1)C(=O)c1ccccc1C,0,0.20715286,15269 -157551,COc1cc(NC(=O)CCCN2C(=O)CCC2=O)c(OC)cc1Cl,0,0.23225936,13516 -157555,CCCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.14433119,19785 -157558,Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.29642323,9747 -157586,CCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(C)cc2)cc1,0,0.32292584,8460 -157589,CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1,0,0.21335702,14825 -157591,COc1ccc(Cl)c(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.2822262,10525 -157592,O=S(=O)(Nc1ncccc1O)c1ccc(Cl)cc1,0,0.40044332,5484 -157611,CCOC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,0,0.22272709,14188 -157628,O=C(CCN1CCOCC1)Nc1ccc2c(c1)CCC2,0,0.16913882,18007 -157630,Cc1ccc(CCSCC(=O)O)cn1,0,0.17350066,17669 -157640,CCOC(=O)CSc1cc(C)nc(N)n1,0,0.23984298,13044 -157653,COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1,0,0.3114863,9010 -157660,COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.27885944,10688 -157669,COc1nc(C)ccc1-c1noc(-c2ccccn2)n1,0,0.37287268,6454 -157705,CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1(C)CCS(=O)(=O)C1,0,0.21704584,14572 -157713,CCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.15368159,19192 -157757,COC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2,0,0.18967567,16527 -157779,CNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.21402541,14779 -157794,Cc1occc1C(=O)Nc1nccs1,0,0.36019316,6938 -157796,CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1,0,0.24517605,12701 -157811,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29688254,9727 -157820,O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.23892067,13098 -157824,Cc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1C,0,0.10903152,21933 -157845,Cc1cc(C(=O)NCc2cccnc2)no1,0,0.23777018,13169 -157861,CN(c1ccc(C(=O)NCc2ccccc2)cc1)S(C)(=O)=O,0,0.20146002,15689 -157885,COCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.22166362,14247 -157922,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Br)o1,0,0.20830417,15185 -157938,CCCCC(CC)C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.19189088,16350 -157939,Nc1c(C(=O)N2CCOCC2)sc(=S)n1-c1ccccc1,0,0.25966737,11771 -157943,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,0,0.1865298,16763 -157952,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1,0,0.20746548,15240 -157965,CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.16987662,17955 -157970,COc1ccc(-c2nc(-c3ccc(Br)cc3)no2)c(OC)c1,0,0.38545984,5990 -157990,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(C(=O)O)c1,0,0.19363287,16208 -158004,Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1,0,0.36390206,6797 -158023,O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.1929153,16271 -158032,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.21614622,14635 -158034,FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1,0,0.35075402,7251 -158087,Cc1c(=O)n(OCc2ccccn2)c2ccccc2[n+]1[O-],0,0.36755404,6668 -158088,Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.52118254,2673 -158110,O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5468494,2279 -158126,O=c1oc2cc(O)ccc2c2c1CCCC2,0,0.5401991,2387 -158146,COCC(C)NC(=O)c1ccccc1OC(C)=O,0,0.21541968,14689 -158167,COc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12,0,0.32915807,8189 -158175,Cc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1,0,0.4062161,5301 -158182,CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1,0,0.2024792,15611 -158214,O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)o1,0,0.073318884,23259 -158223,CC(O)CN(Cc1cccc(Cl)c1)CC(C)O,0,0.30696553,9219 -158226,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,0,0.2161066,14638 -158229,COc1cccc(Nc2nc(=O)[nH]nc2C)c1,0,0.44375655,4288 -158239,O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC1,0,0.22832412,13794 -158258,Cc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.12071475,21302 -158267,CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1,0,0.25676516,11950 -158285,CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCC2)c1,0,0.12392464,21117 -158313,CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12,0,0.24468876,12734 -158329,Cc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1,0,0.3863473,5954 -158355,CC(C)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.2428,12853 -158357,CCc1sc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1Br,0,0.1732243,17687 -158358,Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.3864516,5950 -158359,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1,0,0.47709918,3533 -158361,Cc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.25567153,12011 -158362,CC(=O)NCCOc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.20901608,15144 -158368,CC(C)(C)Nc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.32263494,8470 -158369,c1nnn(C23CC4CC(CC(C4)C2)C3)n1,0,0.32924047,8184 -158400,CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.18722968,16712 -158405,CCOc1ccc(C(=O)c2ccncc2)cc1,0,0.29163536,10012 -158419,COc1ccc2nc(SCC(N)=O)[nH]c2c1,0,0.14407814,19800 -158426,CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O,0,0.61362725,1439 -158427,CCN1C(=O)CC(N2CCC(Nc3ccc(F)cc3)CC2)C1=O,0,0.15614836,18996 -158434,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.14938894,19460 -158463,CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1,0,0.39848116,5550 -158491,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1,0,0.20302008,15563 -158492,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.10568191,22099 -158495,C=CCN(CC=C)C(=O)CCCCC(=O)N(CC=C)CC=C,0,0.31712088,8734 -158553,COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)c1,0,0.3374608,7836 -158618,Cc1cnc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)s1,0,0.23569109,13308 -158629,c1coc(-c2nc(-c3ccncc3)no2)c1,0,0.16468059,18348 -158647,COc1ccc(C)c(Cn2c(-c3nonc3N)nc3ccccc32)c1,1,0.6957405,777 -158658,CCc1c(C)nc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O,0,0.12252919,21203 -158661,NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.19015215,16496 -158677,COc1ccc(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc1,0,0.17718191,17416 -158678,Nn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12,0,0.23755245,13179 -158732,COc1nc(NCCN2CCOCC2)nc(Nc2ccccc2)n1,0,0.34127796,7667 -158741,O=C(c1ccc(Cl)cc1)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.22492416,14039 -158789,O=C(Nc1ccccc1)N1CC=C(c2ccc(F)cc2)CC1,0,0.31358534,8911 -158800,CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.09587737,22518 -158818,Cc1ccccc1NC(=O)NCc1ccco1,0,0.1816361,17100 -158849,CN(C)c1oc(-c2ccccc2Cl)nc1C#N,0,0.2802985,10625 -158861,Cc1ccsc1C1C2=C(CCCC2=O)Nc2ncnn21,0,0.2976354,9682 -158872,Cc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12,0,0.39132288,5777 -158875,CC(NC(=O)Cc1cccs1)c1ccncc1,0,0.19215347,16333 -158877,O=C(c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)c1ccc(O)cc1,0,0.5808721,1837 -158885,O=C(Nc1cccc(F)c1)NC1CCCCC1,0,0.20307474,15558 -158898,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)cc1C,0,0.16102435,18644 -158917,Cc1cnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1,0,0.27405387,10943 -158919,Cc1cccc(N2C(=O)CC(=O)NC2=O)c1,0,0.19090284,16428 -158957,CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.33237138,8061 -158973,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c1C,0,0.3609736,6912 -159000,O=C(O)c1ccc(OCc2occc2C(=O)O)cc1,0,0.16473816,18345 -159019,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.38943416,5849 -159030,O=C(Cc1cccs1)NCc1ccccc1F,0,0.17291598,17708 -159036,CCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1,0,0.31573945,8797 -159037,CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O,0,0.1851988,16861 -159043,CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.103322774,22208 -159055,COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1OC,0,0.19354302,16216 -159095,CC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.105641745,22101 -159100,Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.16117692,18632 -159103,COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3,0,0.23647761,13255 -159120,COCCNC(=O)c1ccc(C(=O)NCCOC)s1,0,0.21734981,14554 -159131,CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1,0,0.22716981,13870 -159134,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.18918031,16555 -159143,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.2322215,13520 -159148,O=C(CSc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.17996484,17220 -159149,O=C(O)CSC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.06667651,23420 -159159,Cc1ccc(S(=O)(=O)NCC(=O)NC2CCCCCC2)cc1,0,0.20128521,15699 -159170,Cc1ccc(-c2nc(-c3cccnc3)no2)c(C)c1,0,0.3339039,7996 -159180,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.28312793,10480 -159181,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1,0,0.2381072,13148 -159182,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1,0,0.101152554,22289 -159191,COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1Cl,0,0.19955532,15812 -159210,COc1ccccc1/C=C/CN1CCOCC1,0,0.4045373,5359 -159229,O=C(c1cccc(Br)c1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.21819519,14494 -159233,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.26656926,11382 -159238,CCOC(=O)N1CCN(Cc2ccccc2F)CC1,0,0.21381868,14792 -159248,Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-],0,0.35656834,7042 -159257,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1Cl,0,0.20950502,15114 -159275,CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F,0,0.21468419,14736 -159279,Clc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1,0,0.34274706,7597 -159290,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1,0,0.10034653,22328 -159293,Cc1ccc(CCNC(=O)NC(C)(C)C)cc1,0,0.19940953,15817 -159323,COc1ccc(CC(=O)Nc2cc(C)on2)cc1,0,0.2664982,11387 -159330,CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1,0,0.32796273,8239 -159341,CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1,0,0.2739958,10948 -159348,O=C(NC1CCCC1)c1ccc(COCC(F)(F)C(F)F)o1,0,0.28590652,10320 -159396,O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1,0,0.58558345,1760 -159430,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.18420368,16929 -159466,O=C(Nc1cccc(O)c1)c1ccccc1,0,0.2218675,14232 -159467,CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1C,0,0.20251733,15608 -159494,C#CCN(C#N)c1nc(NCC)nc(NC(C)C)n1,0,0.3273145,8264 -159522,COc1cc(Cl)c(C)cc1NC(=O)CSC,0,0.21312629,14844 -159531,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1,0,0.32106036,8545 -159535,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1,0,0.34253478,7607 -159548,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C)CC1,0,0.2726573,11046 -159564,N#Cc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1,0,0.17546327,17548 -159579,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,0,0.6993939,750 -159609,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C)CC1,0,0.43663105,4477 -159610,CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.092375934,22668 -159622,CCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.2457211,12669 -159633,O=C(NCc1cccs1)C1CC(c2ccccc2O)=NO1,0,0.4923048,3207 -159674,CC(C)Cn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.504376,2968 -159677,O=C(O)CCCC(=O)NCCc1cccc(Cl)c1,0,0.09691891,22483 -159688,Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12,0,0.24640031,12616 -159699,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.08342819,22985 -159720,Cn1nnnc1SCC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.12605669,20999 -159726,N#Cc1cn(CCOc2ccccc2F)c2ccccc12,0,0.49941,3075 -159728,COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.31012508,9069 -159737,Cc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1C,0,0.13860902,20176 -159752,CNc1nc(N)c(C(=O)C(C)(C)C)s1,0,0.22870559,13767 -159780,CCN1CCC(NC(=O)c2cc(OC)c(OC)cc2OC)CC1,0,0.3347844,7954 -159793,CN(C)C(=O)Nc1cccc(OC(=O)N(C)C)c1,0,0.1426429,19898 -159811,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC1CCCC1,0,0.19398609,16184 -159818,CCOc1cc(C(=O)NCCOC)ccc1OC,0,0.22601329,13961 -159825,CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.45422298,4005 -159873,COCCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.24186964,12916 -159888,COc1cnn(-c2ccccc2)c(=O)c1N(C)C,0,0.2635041,11574 -159894,CCCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.2731648,11019 -159904,COc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1OC,0,0.49170884,3221 -159966,Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl,0,0.1290591,20814 -159972,COC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O,0,0.16899315,18024 -159980,CS(=O)(=O)NCCSCc1ccccc1,0,0.24789122,12521 -159991,COc1cc(NC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC,0,0.41816396,4987 -160001,CC(Sc1ccccc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.12971501,20766 -160012,C=CCN1C(=O)CSC1=Nc1cccc(O)c1,0,0.14841208,19517 -160022,CS(=O)(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.2224782,14203 -160025,Cc1ccc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1,0,0.37482637,6376 -160026,O=C(NCC1CCCO1)Nc1cccc(Cl)c1,0,0.20705275,15275 -160043,CCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.22123854,14283 -160058,CC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O,0,0.23451659,13370 -160064,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.293275,9903 -160077,CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1,0,0.19574127,16054 -160093,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10255521,22241 -160099,Cc1ccc(NC(=O)c2ccccc2)s1,0,0.32373017,8423 -160147,COc1nc(NCC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.20358701,15517 -160157,O=C(c1ccccc1Oc1nnnn1-c1ccccc1)N1CCOCC1,0,0.21944493,14402 -160201,CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1,0,0.3525511,7180 -160204,CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.1863559,16775 -160233,CCOc1ccc(N2C(=O)CC(n3nc(C)cc3C)C2=O)cc1,0,0.3137398,8903 -160246,CC1CN(C(=O)C2CCCCC2)C(C)CN1C(=O)C1CCCCC1,0,0.2407719,12992 -160251,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.12902322,20816 -160281,CC1CCCCC1NC(=O)CSc1nnc(N)s1,0,0.10599319,22085 -160291,Cc1ccc(C(=O)CC(C(=O)O)n2ccc(C)n2)cc1,0,0.23210251,13530 -160293,CC(C)(C)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.41001347,5208 -160365,Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1,0,0.5138447,2794 -160406,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.5227563,2641 -160460,OCc1ccccc1OCCOc1ccc(Cl)c2cccnc12,0,0.59855294,1609 -160473,CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,0,0.23060735,13634 -160498,CCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.2514584,12291 -160515,CCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N,0,0.12825362,20867 -160521,CC1CC2(C)Oc3ccccc3C3OCC1(CO)C(C)C32,0,0.3244927,8388 -160536,C=C(C)CSc1nc2nc(C)cc(C)n2n1,0,0.18143333,17112 -160538,Cc1nn(C)cc1CNC(=O)c1ccccc1Br,0,0.17852281,17318 -160569,CC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.10539727,22114 -160572,O=C(CNc1ccccc1)Nc1ccc(F)cc1,0,0.29547945,9801 -160580,COc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,0,0.24591546,12655 -160596,CS(=O)(=O)N1CCN(c2ncccn2)CC1,0,0.1846122,16897 -160628,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(Cl)cc1,0,0.16456154,18361 -160639,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC,0,0.18997666,16507 -160653,O=C(NCc1ccco1)c1ccccc1Br,0,0.24384984,12795 -160667,CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O,0,0.14350982,19844 -160704,CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21,0,0.17361936,17663 -160715,CC(=O)c1cccc(NC(=O)NC(C)c2ccncc2)c1,0,0.16118054,18631 -160724,C=CCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1,0,0.334282,7977 -160748,COc1ccc(Cl)c(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)c1,0,0.37925103,6221 -160773,CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.2294325,13712 -160774,O=c1[nH]nc(Cc2ccccn2)c2ccccc12,0,0.39945132,5514 -160776,OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1,0,0.14282767,19887 -160781,CC(=O)SCCC(=O)Nc1ccccc1,0,0.18432201,16919 -160794,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,0,0.56065667,2067 -160826,COc1ccc(Oc2nc(C)cc(C)c2C#N)cc1,0,0.45671943,3964 -160827,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1,0,0.41757178,4997 -160856,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccc(F)cc1,0,0.2053034,15402 -160860,CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(OC)c1,0,0.3224068,8491 -160866,CCN(CC)c1ccc(NC(=O)c2ccco2)cc1,0,0.5090123,2889 -160873,CCCC(=O)Nc1ccccc1NC(=O)C1CCCCC1,0,0.19393331,16186 -160875,CCOc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12,0,0.2993726,9598 -160879,Cc1ccc(C)c(NC(=O)CCN2CCOCC2)c1,0,0.20244783,15612 -160886,CSc1cccc(NC(=O)COc2ccccc2)c1,0,0.22547747,13994 -160907,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccc2)c1,0,0.21750715,14547 -160938,COc1cccc(OCCn2ccnc2)c1,0,0.27349427,10996 -160971,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1,0,0.24348834,12809 -161000,CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C,0,0.26827222,11281 -161016,CCCn1c(C(O)c2cc(OC)ccc2OC)nc2ccccc21,0,0.53677964,2442 -161021,NC(=O)CSCc1c(Cl)cccc1Cl,0,0.18409048,16932 -161028,C=CCN1C(=O)N(/C=C/C)c2cccc3cccc1c23,0,0.49073228,3241 -161040,CC(C)C(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.29222873,9974 -161041,COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.15383926,19176 -161062,COc1cc(S(=O)(=O)NCC2CCCO2)c(OC)cc1Cl,0,0.22435528,14073 -161081,CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1,0,0.08294406,22998 -161104,N#Cc1cn(Cc2ccccc2)c2ccccc12,0,0.4911745,3230 -161124,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(OC)cc1,0,0.21135113,14975 -161137,Cc1ccc2cccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2n1,0,0.36041665,6930 -161146,CCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.078294076,23146 -161156,OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.5329647,2495 -161166,CCCCOC(=O)Nc1nnc(CCOCC)s1,0,0.24404198,12775 -161179,COC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.38731116,5924 -161180,CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.27829215,10722 -161185,CCn1c(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2n(CC)c1=O,0,0.20544244,15391 -161212,Cc1ccc2cccc(OC(=O)N3CCCC3)c2n1,0,0.33995277,7719 -161214,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(C)(C)CO,0,0.20993046,15090 -161222,COc1cccc(OCCOc2c(OC)cccc2OC)c1,0,0.33339527,8020 -161225,C=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.086556576,22891 -161230,CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1,0,0.099361114,22379 -161236,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1,0,0.5679905,1984 -161261,Cc1nc(SCC(=O)NCc2ccco2)c2c(C)c(C)sc2n1,0,0.2497357,12409 -161273,COc1ccc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1,0,0.3366497,7869 -161276,Cc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.527606,2565 -161292,COc1cccc(Oc2ccc(N)cc2)c1,0,0.37211588,6489 -161300,CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1,0,0.21400629,14782 -161312,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCC2)cc1OC,0,0.21590382,14649 -161317,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1,0,0.44060925,4366 -161320,CSc1nc(NC(C)(C)C)nc(N2CCOCC2)n1,0,0.33860826,7781 -161334,Cc1cccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)n1,0,0.40021947,5496 -161340,CCOCCCNC(=O)Cc1ccc(OC)c(OC)c1,0,0.19076246,16442 -161355,COc1cccc(NC(=O)Cc2nnc(SCCOc3ccccc3)n2C)c1,0,0.19645903,16004 -161361,Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1,0,0.2149657,14711 -161395,COc1cc(C(=O)Nc2nccs2)c(Br)c(OC)c1OC,0,0.54378253,2321 -161400,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccnc1)c1cc2ccccc2o1,0,0.12943137,20793 -161404,Cc1csc(NC(=O)CSc2nnc(C)s2)n1,0,0.08458827,22945 -161407,COc1ccc(NC(=O)CCN2CCCC(C)C2)cc1,0,0.21783814,14521 -161469,COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1,0,0.350766,7249 -161470,O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1,0,0.1086219,21963 -161486,O=C(O)CNC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.16942795,17987 -161509,CCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.22275144,14185 -161529,COc1ccc(N2CCN(CCCN)CC2)cc1,0,0.20973766,15102 -161530,CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1,0,0.4608119,3866 -161531,CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1,0,0.1750884,17571 -161544,CCOc1ccccc1Oc1ccc(C(F)(F)F)cn1,0,0.2625316,11619 -161551,CCC(Sc1nncn1C)C(=O)Nc1ccccc1OC,0,0.12810077,20881 -161557,CCOC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.16121851,18628 -161559,COc1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.17873983,17296 -161563,COc1cc(SC)ccc1C(=O)NCCCOC(C)C,0,0.21195506,14919 -161567,COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.26235476,11631 -161576,CCCCNC(=O)c1cccc(C(=O)NCCCC)c1,0,0.22075231,14321 -161582,COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC,0,0.49852332,3095 -161589,N#Cc1ccc2ccn(CC(=O)NCc3ccccc3)c2c1,0,0.24563669,12673 -161603,COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCC3)o2)cc1,0,0.42787763,4712 -161685,Nc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1,0,0.58205885,1814 -161705,Cn1c(=O)c2ncn(CC(=O)NCCOc3ccc(C(C)(C)C)cc3)c2n(C)c1=O,0,0.12995495,20756 -161721,Cc1cccnc1NC(=O)C(C)Oc1ccccc1,0,0.116979375,21518 -161722,COc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1,0,0.6292368,1269 -161723,CCC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.18871541,16584 -161743,Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1,0,0.35831723,6988 -161748,O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.22917338,13733 -161766,CS(=O)(=O)N(Cc1ccco1)Cc1ccccc1Cl,0,0.2891912,10139 -161769,c1ccc(OCCCCn2cnc3ccccc32)cc1,0,0.2870008,10259 -161777,CCOC(=O)c1c(-c2ccncc2)csc1N,0,0.3513977,7226 -161792,CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.27028477,11179 -161794,Cc1cc(C)n(C(=O)COc2c(C)cccc2C)n1,0,0.10147024,22272 -161800,CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.2404037,13012 -161818,COC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.32457203,8385 -161824,Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1,0,0.32917607,8187 -161867,COc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.46500632,3793 -161894,CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.29561675,9791 -161915,CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nnc1-c1cccs1,0,0.32480687,8370 -161925,Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,0,0.466283,3768 -161934,CCOC(=O)c1cc(NC(=O)c2cc(C)on2)cc(C(=O)OCC)c1,0,0.34049413,7695 -161937,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.20802632,15205 -161951,Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1,0,0.07441763,23244 -161960,COc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1,0,0.35500628,7097 -161966,O=S(=O)(NCC1CCCO1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.16366063,18431 -161968,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.13406344,20501 -161972,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.3121227,8972 -161979,COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3[nH]2)n1,0,0.22652176,13923 -161981,Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1,0,0.38989565,5827 -161982,CCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.9392709,28 -161988,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)OC,0,0.18154585,17104 -161990,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O,0,0.13392943,20511 -162001,Cc1ccc2oc(-c3ccccc3C(=O)O)cc(=O)c2c1,0,0.3395915,7735 -162014,Cc1ccc(CN2C3=NC(=O)CN3c3ccccc32)cc1,0,0.51106346,2848 -162036,Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1,0,0.27418342,10932 -162042,COc1ccccc1Nc1nc(N)nc(CSc2nnc(C)s2)n1,0,0.16019753,18701 -162053,CCc1ccccc1OCC(=O)NC1CCCC1,0,0.15643166,18972 -162057,COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.30579478,9269 -162107,Cc1cc(C)cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.21378973,14796 -162125,COc1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1OC,0,0.38949367,5844 -162180,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.14517881,19722 -162186,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,0,0.19978967,15799 -162191,COc1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1OC,0,0.24931322,12439 -162211,CCN(CC)CC(=O)Nc1ccc(C)cc1Br,0,0.20894457,15150 -162213,COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCC(C)CC1,0,0.10651979,22053 -162237,O=S(=O)(NCCSc1ccccc1)c1ccc(F)cc1,0,0.20720534,15262 -162240,CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N,0,0.12713058,20932 -162244,COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1,0,0.46783942,3740 -162295,O=C1CC(C(=O)Nc2ccccc2)N=C(N2CCCCC2)N1,0,0.16586608,18271 -162314,CN(C)CCNC(=O)c1ccccc1-c1ccccc1,0,0.28189355,10535 -162323,COC(=O)c1cc(C)sc1NC(=O)c1cccnc1,0,0.29162484,10014 -162329,CCOC(=O)c1c(NC(=O)COC)sc2c1CCCC2,0,0.13133441,20682 -162341,Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.10533283,22119 -162348,O=C(OCc1ccccc1)c1ccc(Br)o1,0,0.08930596,22794 -162377,O=C(NCc1ccco1)c1ccc(Br)s1,0,0.24918525,12444 -162397,O=C(O)C1CCCCC1C(=O)NCCc1ccccc1,0,0.14526542,19713 -162422,O=C(O)c1cccnc1Oc1ccccc1,0,0.11379441,21694 -162489,COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1,0,0.23447779,13376 -162555,CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC(N)=O,0,0.21944828,14401 -162591,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCC1,0,0.17435066,17620 -162596,Cc1ccc2nc(SCCC#N)nc(C)c2c1,0,0.37969193,6210 -162616,O=S1(=O)NC(=NCc2ccccc2)c2ccccc21,0,0.31122583,9024 -162618,CCOC(=O)c1c(NC(=O)COC)sc(C(C)=O)c1C,0,0.13209274,20635 -162629,O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,0,0.5568854,2113 -162632,COc1ccc(NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.31177962,8993 -162635,O=C(O)C1CCCCC1C(=O)NCc1ccc(F)cc1,0,0.14492925,19741 -162637,COc1ccc(OC)c(NC(=O)CSC2=NCCS2)c1,0,0.13700764,20308 -162642,CCOc1ccccc1OCC(=O)NCc1ccco1,0,0.27709538,10782 -162661,COC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1,0,0.21847363,14477 -162701,CC(C)(C)CN1C(N)=NC[C@@H]1c1ccccc1,0,0.15307929,19230 -162707,CCCCN1C(N)=NC[C@@H]1Cc1ccccc1,0,0.10614703,22076 -162709,CCCCN1C(N)=NC[C@@H]1c1ccccc1,0,0.17252164,17743 -162713,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2cccnc2)=NO1,0,0.21176055,14934 -162724,C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.3733999,6435 -162727,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2cccc(F)c2)=NO1,0,0.5474963,2268 -162737,CCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C,0,0.16486154,18332 -162744,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.3384788,7792 -162745,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.3038754,9372 -162747,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)c2cccs2)C3=N1,0,0.35021076,7275 -162791,COCCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.2229173,14176 -162803,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.18514024,16866 -162808,CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.27123043,11129 -162835,COCCN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C,0,0.13541171,20407 -162846,CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.1717608,17793 -162861,CC(O)[C@H]1CN=C(N)N1CC(C)(C)C,0,0.16618156,18240 -162872,c1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.4693477,3700 -162876,Cc1nc(C(=O)O)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.19729161,15951 -162877,Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.660696,1010 -162880,COc1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.30410865,9359 -162885,CCc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1,0,0.5815489,1820 -162909,Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O,0,0.17884801,17289 -162912,Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,0,0.59927124,1601 -162946,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.12579243,21014 -162984,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.27235773,11063 -162991,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.108984075,21939 -162997,CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1,0,0.39505917,5655 -163005,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)O,0,0.073962934,23249 -163009,O=C(OCc1ccccc1)/C(=C(\O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.40156662,5447 -163011,CCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCCC,0,0.17117253,17844 -163018,CCCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCCC,0,0.16219082,18544 -163020,COCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCOC,0,0.13661644,20339 -163028,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O,0,0.13682705,20323 -163035,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.09422771,22579 -163058,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O,0,0.23641528,13258 -163060,CCCCN(C)C(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1,0,0.219746,14383 -163083,O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCC2(CC1)OCCO2,0,0.23997137,13036 -163099,Cn1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.20827882,15189 -163124,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C(C)C)C4C(=O)NC2CCCCC2C)c1,0,0.47072572,3668 -163153,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(C)c1,0,0.22605032,13957 -163160,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.0972795,22467 -163163,CC(C)C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.07921937,23110 -163178,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCCC(C)C)N(C)C31,0,0.15038666,19397 -163183,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.039494943,23730 -163185,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.06934755,23350 -163189,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.050191913,23662 -163197,COC(=O)C1(CC2CC(c3ccncc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.21379538,14795 -163201,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.09129601,22710 -163203,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)cc1,0,0.089648,22780 -163214,CCOc1cccc(-c2nc3c(s2)CCc2onc(-c4cccc([N+](=O)[O-])c4)c2-3)c1,0,0.6680659,954 -163215,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC1CC1,0,0.15452698,19125 -163217,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC,0,0.1534406,19207 -163221,O=C(NCC1CC1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCC1CC1,0,0.102296546,22248 -163227,COC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.2528512,12200 -163229,COc1cccc2c1C(=O)C[C@]1(CCCC[C@@H]1C)O2,0,0.26362413,11569 -163231,C[C@H]1CCC[C@]2(CC(=O)c3cc(F)ccc3O2)C1,0,0.061269354,23529 -163232,CCCNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.27780268,10749 -163239,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.42142135,4891 -163250,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.04928028,23671 -163262,CC[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.0694855,23345 -163285,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.40267408,5417 -163290,CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,0,0.43777332,4448 -163315,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.16217537,18546 -163324,CC(C)=CCc1cc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)cc1O,0,0.6518414,1086 -163327,CC(C)=CCOc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1,0,0.702922,729 -163340,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1,0,0.6105123,1465 -163366,C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1,0,0.38604477,5966 -163374,CCC(C)[C@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.19306472,16257 -163376,Oc1ccc(C[C@H]2CNCCN2CCc2cccc3ccccc23)cc1,0,0.31512135,8840 -163383,Oc1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,0,0.2407847,12991 -163388,CC(O)[C@H]1CNCCN1CCc1cccc(F)c1,0,0.1798657,17223 -163389,CC(C)(C)CN1CCNC[C@H]1Cc1ccc(O)cc1,0,0.20047212,15758 -163418,CC(C)NC(=O)c1onc(CSc2ccncc2)c1C(=O)NC(C)C,0,0.18679775,16746 -163426,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCNCC2)cc1,0,0.4467343,4217 -163434,CCCc1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.5377063,2426 -163443,C=C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.11826103,21448 -163449,Clc1nc2ccccc2cc1-c1nnn(-c2ccccc2Br)n1,0,0.62782687,1284 -163456,Cn1ccnc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1,0,0.4472001,4209 -163476,O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccc(F)cc1,0,0.62784696,1283 -163479,COc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.39883655,5538 -163480,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3c(O)cccc23)c1,0,0.44992548,4130 -163487,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.29966104,9586 -163491,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.2956693,9786 -163492,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2F)=NO1,0,0.3012861,9492 -163502,COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.3304319,8140 -163505,COC(=O)c1c(C)c(OC(=O)c2c(C)cc(O)c(C=O)c2O)cc(C)c1O,0,0.62868005,1275 -163573,NC(=O)c1ccccc1N,0,0.3134303,8916 -163574,CC(=O)Oc1ccccc1C(=O)O,0,0.0979365,22440 -163596,O=C(O)/C=C/c1ccc(O)cc1,0,0.5021391,3012 -163597,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0,0.35414964,7128 -163600,C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.33176002,8086 -163604,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0,0.6186381,1383 -163605,O=C(O)Cc1c[nH]c2ccccc12,0,0.21759076,14542 -163615,CCC/C=C1/CCCOC(C(=O)NCCNCCO)(C(F)(F)F)C1,0,0.24389993,12788 -163617,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.35214582,7198 -163629,COc1ccc(CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.32732415,8263 -163655,CCC/C=C1/CCCOC(C(=O)NCc2ccccn2)(C(F)(F)F)C1,0,0.28500104,10377 -163658,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C,0,0.30773905,9188 -163663,CCCC[C@H]1C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]3C(C)(C)C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21,0,0.39686283,5600 -163695,O=C(O)c1ccn[nH]1,0,0.11699133,21517 -163703,C/C(=C\CNc1ncnc2nc[nH]c12)CO,0,0.34854555,7327 -163758,CCOC(=O)C1Nc2ccc(C)cc2C2C=CCC12,0,0.32466915,8382 -163762,Cc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)c(C)c1,0,0.7253394,597 -163778,CCOC(=O)C1Nc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])C2c3ccccc3CC12,0,0.46595523,3774 -163783,CC(C)C(=O)NCCc1nc(-c2ccccc2)no1,0,0.09550851,22532 -163784,N#CCc1c(C#N)c(N)nc(N2CCCC2)c1C#N,1,0.27111632,11138 -163789,CC(C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1,0,0.107191645,22022 -163792,CCC(=O)NCCCc1nc(-c2ccccc2)no1,0,0.0842846,22957 -163804,CCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1,0,0.5134623,2800 -163823,CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.26493016,11492 -163842,Cc1ccc(C)c(C2=NNC(=O)CC2)c1,0,0.53297937,2494 -163852,Cc1ccc2nc(Cl)c(-c3ccccc3)cc2c1,0,0.7044962,716 -163861,COc1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC,0,0.19287172,16277 -163876,CC(C)C(C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O,0,0.14656918,19635 -163889,Cc1cc(S(=O)(=O)NCCc2ccncc2)cc(C)c1F,0,0.21306081,14850 -163903,C=CCNC(=O)C1CC2c3ccccc3C1c1ccccc12,0,0.4675524,3743 -163907,COc1ccccc1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.26504835,11488 -163932,Cc1ccc(S(=O)(=O)NNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1,0,0.49458623,3171 -163939,O=c1onc(-c2ccccc2)n1-c1cc(Cl)cc(Cl)c1,0,0.37099317,6530 -163940,O=C(CC(=O)Nc1ccccc1)Nc1ccccc1,0,0.18919304,16553 -163950,Cc1cc(Nc2ccc(Br)cc2)nc2ccccc12,0,0.636188,1201 -163959,Clc1ccc(Nc2ccc3ccccc3n2)cc1,0,0.6498637,1102 -163974,COc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.3675049,6672 -163975,O=C(O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.16861774,18060 -163979,CCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.5024772,3000 -163987,Nc1ccc(Sc2ccccc2)nc1,0,0.3896762,5838 -163990,Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1ccc(N(C)C)cc1)C(C)C,0,0.2092553,15129 -163993,Cc1ccc(OCC(=O)Nc2ccccc2F)cc1,0,0.31819066,8684 -163998,Cc1ccc(SCC(=O)Nc2nncs2)cc1,0,0.23100896,13603 -164018,Nn1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.4360964,4488 -164036,CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O,0,0.3920287,5750 -164056,Nc1nc2c(ccc3ccccc32)s1,0,0.51627505,2751 -164060,O=C(N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.23118421,13593 -164063,O=C(/C=C/c1ccccc1)NCCc1c[nH]c2ccccc12,0,0.50932515,2880 -164106,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O,0,0.7283408,582 -164142,CC(C)Oc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1,0,0.46541458,3787 -164149,Cc1ccc(CNn2cn[nH]c2=S)cc1,0,0.10288436,22220 -164150,CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)Cc1ccccc1,0,0.2221331,14220 -164152,CCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Br,0,0.4135694,5107 -164158,CCCCc1ccc(NC(=O)C2CCCC2)cc1,0,0.27377474,10969 -164163,COC(=O)Cc1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.19080569,16440 -164173,Cc1ccc(Nc2ccc([N+](=O)[O-])ccc2=O)cc1,0,0.39490402,5663 -164207,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.396416,5615 -164226,CC/C(=N\N=C(/CC)c1ccccc1N)c1ccccc1N,0,0.43195003,4602 -164228,Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1Br,0,0.33773652,7826 -164235,O=C(Nc1cccc(Cl)c1Cl)C1CCCC1,0,0.2883784,10188 -164241,COCCCNC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.6460011,1122 -164266,COc1ccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)cc1OC,0,0.6919365,799 -164272,Cc1cccc(C(=O)NC(=S)NCc2ccccc2)c1,0,0.36030787,6934 -164281,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.27783403,10747 -164282,O=C(CCCc1ccccc1)NCCc1ccccc1,0,0.16282295,18491 -164294,O=S(=O)(NCc1ccccc1)c1ccc(Br)s1,0,0.28695354,10261 -164305,Cc1nc(Cl)sc1C(=O)Nc1ccccc1Cl,0,0.4293689,4676 -164313,COc1ccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.4491708,4156 -164329,COc1ccc(-c2cc(C(=O)Nc3ccccc3O)c3ccccc3n2)cc1,0,0.73075783,565 -164354,COc1cc(OC)nc(Oc2ccccc2C=O)n1,0,0.6773155,886 -164366,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.21098922,15001 -164368,CC(=O)N(C)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1,0,0.2781734,10731 -164370,CCC1CCC/C1=N\NC(=O)c1ccccc1Cl,0,0.22010486,14364 -164390,Cc1cccc(OCCNC(=O)CCc2ccccc2)c1,0,0.143628,19834 -164393,CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1,0,0.52526206,2599 -164401,Nc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1,0,0.33384678,7999 -164409,COc1ccc(C(=O)c2cn(-c3cccc(Br)c3)nc2C(C)=O)cc1,0,0.52520293,2601 -164410,Cc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1,0,0.25778252,11893 -164420,CC1(C)CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.24339442,12815 -164421,COc1ccc(NC(=O)C2CCOC2=O)cc1,0,0.19575576,16053 -164441,Nc1ccc(Sc2ccccc2Cl)nc1,0,0.36941046,6605 -164442,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.21022302,15063 -164450,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc(OC)c1O,0,0.6888368,819 -164458,O=C(Nc1ccc2c(c1)CCC2)c1cccc(OC(F)F)c1,0,0.3953199,5644 -164472,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.45668432,3966 -164483,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,1,0.3494948,7299 -164492,Cc1cc2c(cc1C)N(Cc1ccc(Cl)cc1)C1=NCCCN12,0,0.5259765,2590 -164494,O=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1,1,0.3613443,6898 -164496,CCn1cc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(C)n1,0,0.2576997,11896 -164501,COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3OC)n2)c(OC)c1,0,0.6772317,889 -164514,COc1cccc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.2155665,14679 -164522,CCC1(C)Cc2c(C#N)c(SC)nc(N3CCOCC3)c2CO1,0,0.3674064,6677 -164524,O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.3036669,9380 -164529,COc1ccccc1NC(=O)C1CC(C)OC1=O,0,0.23335092,13443 -164561,Cc1ccccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.26672408,11376 -164568,O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.18704933,16731 -164573,COc1ccc(N=Nc2c(C)[nH]c3ccccc23)cc1,0,0.63007724,1261 -164576,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)c1,0,0.4513806,4083 -164586,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.41483822,5076 -164590,COc1ccc(NC(=O)C2CC3CCC2C3)c(OC)c1,0,0.15715481,18908 -164591,O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.22666106,13915 -164602,Cc1cccc(C(=O)NC(C)C2CC3CCC2C3)c1,0,0.20982845,15096 -164636,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1C,0,0.14163138,19959 -164638,CCN(C(=O)CCCCC(=O)N(CC)c1ccccc1)c1ccccc1,0,0.22305498,14165 -164639,CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.41128877,5168 -164640,O=S(=O)(c1cccc2ccccc12)N1CCOCC1,0,0.16900189,18023 -164682,Cc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1,0,0.19089332,16431 -164685,COc1ccc(C(=O)CCc2ccc(OC)c(OC)c2)cc1,0,0.3355107,7919 -164694,CCOc1ccc(Br)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,1,0.20211561,15637 -164698,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Br)c2)CC1,0,0.202209,15629 -164726,COc1cc(OC)c(C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.65234005,1083 -164761,COc1ccc(Cl)cc1C(=O)NN=C1CCCC1,0,0.42729068,4733 -164763,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F,0,0.26986185,11203 -164765,Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.36755186,6669 -164772,CCc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.60659075,1510 -164776,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1,0,0.24408853,12770 -164784,Cc1ccsc1CNCCc1ccc(F)cc1,0,0.3423555,7616 -164790,CN(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1,0,0.2526462,12214 -164799,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c1,0,0.15957679,18743 -164802,COc1ccc(CCNC(=O)c2cccc(C(=O)NCCc3ccc(OC)cc3)n2)cc1,0,0.37438822,6396 -164807,COc1ccc(OC(=O)COc2cccc(C)c2)cc1,0,0.26297846,11601 -164816,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.16916274,18005 -164829,Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.34332243,7570 -164841,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,0,0.19042905,16471 -164859,Cc1ccc(S(=O)(=O)N(OCc2ccccc2)C(C)C(=O)O)cc1,0,0.22398901,14097 -164899,Cc1cccc(C(=O)c2cn[nH]c2-c2ccc(C)cc2O)c1,0,0.60264766,1564 -164902,COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1,0,0.19800314,15895 -164911,Clc1nc(-c2ccccc2)ncc1Oc1ccccc1,0,0.5396707,2395 -164921,NC(=O)c1ccccc1N=Cc1cccnc1,0,0.43407908,4541 -164929,CC(C(O)c1cc(=O)c(OCc2ccccc2)co1)[N+](=O)[O-],0,0.35097182,7243 -164935,O=[N+]([O-])c1ccc(N/N=C/c2cccs2)nc1,0,0.62096745,1352 -164953,NC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]c1=O,0,0.5764777,1887 -164956,CC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.29032364,10076 -164958,C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OC,0,0.22642757,13929 -164965,COc1cc(C)c(C(=O)CC(=O)c2c(C)cc(OC)cc2C)c(C)c1,1,0.49897867,3088 -164968,O=C1c2ccccc2C(=O)N1CCn1ccnc1,0,0.18976252,16520 -164974,c1ccc(CC2CCCCN2)cc1,0,0.25580686,12000 -164978,S=c1[nH]ncn1NCc1cccc(Br)c1,0,0.087170824,22868 -165010,CCOC(=O)C1(Cc2ccccc2)C(=O)Nc2ccccc21,0,0.3270933,8281 -165023,Cc1ccc(-c2nnnn2-c2ccccc2C(=O)O)cc1,0,0.3366707,7867 -165034,O=C(NNC(=O)C1CC=CCC1)c1cccc(Br)c1,0,0.08703423,22872 -165037,O=C(O)c1ccc(N2C(=O)CSC2=S)cc1,0,0.11564634,21591 -165044,OC(c1ccccc1)C(O)c1ccccc1,0,0.4158415,5055 -165054,COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.46153414,3855 -165058,O=Cc1cccc(OC(=O)Nc2ccccc2)c1,0,0.45995316,3891 -165078,Cc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.30033103,9547 -165099,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NCCCN(C)C)cc1,1,0.65802956,1032 -165174,CC(=O)OC1CC[C@@]2(C)C(=CC(=O)C3C4CCC(OC(C)=O)[C@@]4(C)CCC32)C1,0,0.4490323,4161 -165180,c1ccc2c(c1)ccc1nnnn12,0,0.22270562,14191 -165183,COc1cc(C2C(=O)c3ccccc3C2=O)ccc1O,0,0.7015395,737 -165196,O=Cc1cccnc1SCc1ccccc1,1,0.25421187,12107 -165201,COCCNc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.55091804,2201 -165207,COc1c(C=O)cc2c3c1CCCN3CCC2,0,0.38282463,6098 -165208,CCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,1,0.7907172,294 -165219,O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1,0,0.39901966,5529 -165222,COc1ccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2OC)cc1,0,0.71746397,639 -165239,O=C(O)C(F)=C(c1ccccc1)c1ccccc1,0,0.38998917,5822 -165240,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)c(Br)c2)cc1Br,0,0.3447716,7493 -165252,COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.42801607,4710 -165274,OC(Cn1ccc2ccccc21)c1ccccc1,0,0.32719043,8271 -165312,COc1ccccc1N1CCN(CCN2C(=O)C3CCCN3C2=O)CC1,0,0.16802734,18107 -165318,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.27866653,10699 -165319,COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)c1,0,0.71278805,671 -165326,O=C(O)/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.51103044,2849 -165327,Nc1c(NC=O)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.6639322,985 -165346,Cc1ccc(C)c(NC(=O)C2CCCC2)c1,0,0.27156147,11106 -165364,COc1ccccc1-c1c(C)nn2c(N)c(-c3ccc(Cl)cc3)cnc12,0,0.8036644,254 -165366,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.29162687,10013 -165376,O=C1CCCC(O)=C1Sc1cc(Cl)c(Cl)cc1Cl,0,0.51713914,2739 -165379,Cc1cc(O)cc(=O)n1Cc1ccccc1,0,0.31827876,8680 -165386,O=[N+]([O-])c1cc(CS(=O)(=O)Oc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1,0,0.535554,2458 -165389,CCC1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.25444934,12094 -165401,Cc1ccccc1C(=O)NCC(=O)c1ccccc1,0,0.14769886,19564 -165405,COc1ccc(C(=O)NCCNC(=O)c2ccc(OC)cc2)cc1,0,0.21960631,14389 -165419,Cc1ccc(N=Nc2ccc3ccccc3c2O)cc1,0,0.71181107,679 -165429,Clc1ccccc1-c1ncc(-c2ccccc2)o1,0,0.42626512,4762 -165436,N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1,0,0.62686926,1294 -165456,CCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.18336138,16991 -165487,ClC1CCCCC1n1nnc2ccccc21,0,0.26856428,11266 -165512,N#Cc1ccc(Oc2ncccn2)cc1,0,0.26188946,11652 -165531,CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCCN1CCOCC1,0,0.58112454,1830 -165538,Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1,0,0.36742333,6676 -165546,O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.45187044,4070 -165550,COC(=O)c1sc(NC(=O)c2ccncc2)nc1C,0,0.20832436,15184 -165551,CCOc1cc(C(=O)NN2CCOCC2)cc(OCC)c1OCC,0,0.24843267,12498 -165552,Cc1ccc(C)c(OCC(=O)Nc2cc(NC(=O)COc3cc(C)ccc3C)cc(C(=O)O)c2)c1,0,0.11703143,21514 -165553,COc1cc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O,0,0.48395818,3386 -165555,CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.31745532,8718 -165567,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC,0,0.49480107,3164 -165570,CN(c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.42459965,4798 -165575,CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(C)=O)cc2)CC1,0,0.1774067,17402 -165593,COc1cc2c(cc1OC)C(c1c(Cl)cccc1Cl)NC(=O)C2,0,0.67162657,925 -165609,COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.36818436,6644 -165625,Fc1ccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)cc1,0,0.36992198,6580 -165634,CN(C)N(Cc1ccccc1)C(=O)C(O)(c1ccccc1)c1ccccc1,0,0.2779511,10741 -165635,Cc1ccc(Cl)cc1Nc1nc(-c2cccnc2)cs1,0,0.5353548,2459 -165639,COc1ccc(NC(=O)Oc2ccccc2)cc1Cl,0,0.2930124,9916 -165641,CC(NC(=O)c1ccc(Cl)cc1)C1CC2CCC1C2,0,0.23153663,13573 -165643,O=C(NCCN1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.16108555,18638 -165649,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,0,0.29269478,9940 -165650,CCc1ccc2[nH]c(=O)c(-c3ccccc3)c(O)c2c1,0,0.6711634,930 -165651,CC(=O)Nc1ccc(-c2csc(NCCc3ccccc3)n2)cc1,0,0.28266865,10505 -165673,COc1ccccc1CCN1CCCC(CN(C)C(=O)CCC(N)=O)C1,0,0.13295265,20572 -165675,Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(CCO)C(C)C,0,0.3488437,7316 -165691,CC(C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.19171457,16365 -165698,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccnc(Cl)c1,0,0.30453134,9337 -165728,COc1cccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1OCc1cccc(C(=O)O)c1,0,0.4268136,4746 -165730,Cc1cc(=O)cc(C)n1-c1ccccc1N,0,0.42018935,4917 -165751,CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2OC)CC1,0,0.18637748,16772 -165753,CC(C)CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1,0,0.124760106,21072 -165754,Cc1cc(C)cc(OCC(=O)Nc2cc(NC(=O)COc3cc(C)cc(C)c3)cc(C(=O)O)c2)c1,0,0.1329594,20571 -165761,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1OCC,0,0.18529038,16853 -165779,CC(c1ccccc1)n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.3684903,6635 -165781,CC(=O)c1ccccc1OCCOc1ccccc1C(C)=O,0,0.164777,18339 -165785,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(F)cc1,0,0.16326359,18468 -165794,COc1ccccc1CNC(=O)Cn1nnnc1CN(C)C(C)C,0,0.10366605,22200 -165797,O=C(Cc1ccccc1[N+](=O)[O-])NCCCc1ccccc1,0,0.1843896,16915 -165827,CC(C)n1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,0,0.18518302,16862 -165834,CC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12,0,0.49275026,3197 -165845,Cc1ccccc1CNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.32412562,8405 -165890,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1,0,0.445159,4247 -165921,Brc1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.4426635,4314 -165926,Cc1ccc(Cl)c(OCC(=O)N2CCc3ccccc3C2)c1,0,0.22248419,14202 -165947,COC(=O)c1ccc(CNC(=O)Cn2nnnc2CN(C)C(C)C)cc1,0,0.09778376,22446 -165963,COc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1OC,0,0.24651921,12611 -165980,Clc1ccc(Cl)c(OCCN2CCCC2)c1,0,0.28186122,10539 -165987,CCN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1)c1ccccc1,0,0.38207698,6120 -165992,OCC1(CCc2ccccc2)CCCN(C/C=C/c2ccccc2)C1,0,0.4484818,4180 -166002,COC(=O)c1cccc(COC(=O)c2cc3ccccc3oc2=O)c1,0,0.30942637,9097 -166003,N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc(F)cc2)n1,0,0.3989626,5534 -166014,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C,0,0.17456152,17602 -166018,COCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.18806843,16645 -166020,CSCCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1,0,0.16747989,18152 -166029,Cc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1,0,0.87695724,88 -166047,COc1ccc(OCCC(=O)Nc2ccccc2)cc1,0,0.19118318,16402 -166052,Cn1c(CSCc2ccc(F)cc2)n[nH]c1=S,0,0.14678866,19620 -166056,CSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.4193206,4948 -166069,O=C(c1ccc(Br)o1)N1CCN(Cc2ccccc2Cl)CC1,0,0.12442228,21090 -166075,COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccc(F)cc1,0,0.8014026,264 -166082,COc1ccc(OC)c(NC(=O)CNC(=O)c2ccco2)c1,0,0.121822275,21245 -166102,COC(=O)c1ccccc1NC(=O)CN1CCCCCC1,0,0.11381422,21693 -166111,O=C(O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.15184166,19306 -166114,CCOc1ccccc1CN1CCC(Oc2cccc(C(=O)NCCOC)c2)CC1,0,0.26991504,11199 -166118,CC(=C/c1ccccc1)/C=N/n1c(C)n[nH]c1=S,0,0.28650633,10286 -166149,CCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1,0,0.3425397,7606 -166206,Cc1ccccc1C(=O)NCCOc1ccccc1Cl,0,0.32650897,8310 -166212,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCO)cc3o2)cc1,0,0.41402322,5094 -166214,CCOC(=O)CNC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1,0,0.12820923,20871 -166219,COc1ccc(CC(=O)NCC2CCCN(Cc3cccc(SC)c3)C2)cc1,0,0.296892,9726 -166223,COCCN(Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)C(C)C,0,0.3416124,7657 -166225,COc1ccc2ccc(OC)c(/C=N/n3cnnc3)c2c1,0,0.5150068,2769 -166244,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1ccc(F)cc1,0,0.09335784,22617 -166251,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1,1,0.42135406,4894 -166262,Cc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)cc1,0,0.3977687,5570 -166277,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)COC)C1,0,0.13258545,20605 -166297,COc1ccccc1OCc1ccc(C(=O)c2ccccc2)cc1,0,0.3440559,7533 -166311,COc1ccc(S(=O)(=O)NC2CC2)cc1Cl,0,0.08140402,23044 -166325,COC(=O)CCCC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.20258956,15600 -166377,CC(CCc1ccccc1)N1CCC(CCC(=O)NCCN(C)C)CC1,0,0.08371642,22977 -166399,CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)N(C)C)CC1,0,0.16054945,18677 -166406,CC(C)=CCN1CCN(Cc2coc3ccc(C)cc3c2=O)CC1CCO,0,0.22110106,14292 -166407,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCSC)cc2)CC1,0,0.09838224,22424 -166417,COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1OC,0,0.3121086,8975 -166420,CCC(COC)NC(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.13409224,20499 -166421,O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O,0,0.18076135,17154 -166440,OCC1(CCOc2ccccc2)CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.3559558,7062 -166444,CC(C)n1nnc(-c2ccc(OCc3ccccc3F)cc2)n1,1,0.2178226,14522 -166448,COc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1C,0,0.28688124,10266 -166471,CSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.18838346,16615 -166478,OCCC1CN(Cc2ccc(F)cc2)CCN1CCc1ccccc1,0,0.22129415,14275 -166485,COc1cc(CN2CCCC(CO)(Cc3ccccc3)C2)ccc1O,0,0.32934114,8180 -166489,COc1cc(OC)c(NC(=O)CC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1Cl,0,0.4798451,3461 -166507,O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.2272612,13867 -166508,Cc1cc(N2Cc3ccccc3C2)ccc1C=O,0,0.5919979,1691 -166515,CCc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.2414999,12947 -166520,CCOC(=O)CN(C)Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1,0,0.37576184,6341 -166534,CN(C(=O)c1cccc(Cl)c1)C1CCCN(Cc2ccccc2F)C1,0,0.25804618,11867 -166559,CC(C)/C=C/CN1CCN(CCCc2ccccc2)C(CCO)C1,0,0.1582524,18829 -166577,Cc1ccccc1CN1CCN(CC2CC2)CC1CCO,0,0.16323093,18472 -166595,O=C(OCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O,0,0.39975113,5504 -166597,COc1ccc(-n2c(SCC(C)=O)nc3sc(C)c(C)c3c2=O)cc1,0,0.3115804,9006 -166607,COc1cccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)c1,0,0.21500193,14709 -166611,CSCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.17307758,17693 -166623,O=C(CCc1ccc(F)c(F)c1)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.24976172,12406 -166624,O=C(NCCc1ccccc1C(F)(F)F)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.10026213,22334 -166632,CCOC(=O)CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.10640983,22059 -166649,CCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.253784,12141 -166670,CSCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.25686443,11945 -166676,CNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.134751,20455 -166691,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.16889063,18028 -166692,COc1cc(CN2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O,0,0.35900018,6970 -166698,O=C(NCCc1ccccc1F)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.07600242,23205 -166706,CC(C)Oc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1CO,0,0.24880043,12470 -166707,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.2595713,11775 -166713,COc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1OC,0,0.27105036,11140 -166714,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(N)=O,0,0.18274388,17029 -166730,COc1cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc(OC)c1OC,0,0.36170122,6886 -166755,C#CCN(CC=C)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.27338967,11000 -166761,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.26607406,11417 -166781,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1,0,0.2444122,12752 -166793,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1,0,0.19305587,16258 -166813,COC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1,0,0.2682465,11283 -166814,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.15615445,18995 -166821,Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.37801126,6262 -166844,Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)Cc1ccccc1,0,0.29565996,9787 -166854,O=C1CN(C(=O)c2ccccc2C(=O)O)c2ccccc2N1,0,0.1466257,19633 -166856,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.25135654,12296 -166861,CCC(CO)N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.48486304,3372 -166883,COc1ccccc1N1CCN(C2CCC(C)CC2)CC1,0,0.2303454,13652 -166887,CC1CCC(N(C)C2CCN(C)CC2)CC1,0,0.31215808,8970 -166891,Cc1ccccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1,0,0.3482181,7341 -166902,O=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O,0,0.1261241,20992 -166929,CCc1ccc(CN2CCSCC2)cc1,0,0.2891727,10143 -166931,COc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br,0,0.31329495,8923 -166938,COc1ccc(C2SCC(=O)N2c2ccc(C)cc2)cc1,0,0.39672098,5604 -166945,Cc1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1,0,0.31860825,8660 -166952,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.11581461,21577 -166955,COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1Br,0,0.50382996,2976 -166966,CCOC(=O)N1CCN(C/C(Cl)=C/c2ccccc2)CC1,0,0.4171881,5011 -166967,CCOc1ccccc1NC(=O)c1ccc2ccccc2c1,0,0.4700306,3679 -166973,CCCN1CCC(NCC(C)c2ccccc2)CC1,0,0.25456494,12084 -166999,O=P(O)(Cc1ccccc1)Cc1ccccc1,0,0.3424458,7612 -167008,COc1cc(/C=C(\NC(C)=O)C(=O)N2CCCCC2)ccc1OC(C)=O,0,0.11565573,21590 -167014,COc1ccccc1-n1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.7503946,468 -167032,Cc1ccc(SCC(=O)N/N=C/c2ccco2)cc1,0,0.36240748,6857 -167055,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(F)cc1,0,0.58920616,1714 -167070,Cc1ccccc1CN1CCN(CC(=O)NC(C)c2ccccc2)CC1,0,0.16846347,18070 -167071,COc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1,0,0.32578152,8335 -167072,COc1ccc(CN2CCCCCC2)cc1,0,0.24997532,12393 -167086,NNC(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.45443332,4003 -167089,Cc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.22903167,13745 -167099,COc1ccc(CCNC2CCc3ccccc3C2)cc1,0,0.36292124,6835 -167125,Cc1cc(C)c(C)c(OCCn2ccnc2)c1,0,0.2963502,9748 -167159,COc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.16174626,18579 -167171,O=C(c1ccco1)N1CCN(Cc2c(Cl)cccc2Cl)CC1,0,0.20907828,15141 -167199,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1,0,0.12772214,20904 -167210,Cc1ccc(SCC(=O)NCCc2ccccc2)cc1,0,0.1544875,19129 -167216,COc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl,0,0.13363446,20526 -167231,Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.65296936,1077 -167239,Cc1ccc(C(=O)C=CNNC(=O)c2ccccc2)cc1,0,0.524006,2620 -167263,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.5458509,2294 -167290,O=[N+]([O-])c1ccc(O)c(CN2CCCCCC2)c1,0,0.27351213,10993 -167291,O=C(Nc1ccccc1)C1CC2CCC1C2,0,0.21652524,14606 -167298,CC(Sc1ccccc1)C(=O)NCCc1ccccc1,0,0.25625062,11984 -167313,Cc1oc(/N=C/c2ccc(F)cc2)c(C#N)c1C,0,0.66228443,998 -167318,Cc1cccc(N2CCN(CC3CCCCC3)CC2)c1C,0,0.22125278,14282 -167336,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1,0,0.1992046,15833 -167339,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.12911691,20808 -167343,CCN1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.4687985,3713 -167371,CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C,0,0.36301285,6832 -167375,Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1,0,0.32510585,8360 -167380,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)O,0,0.29846644,9638 -167392,CCOc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.44167882,4342 -167397,Cc1cccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C,0,0.36495095,6767 -167400,FC(F)(F)c1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.23610961,13278 -167409,COc1ccc(OC)c(CN2CCSCC2)c1,0,0.18918414,16554 -167435,O=C(COc1ccc(F)c(Cl)c1)N1CCCCCCC1,0,0.10760659,22005 -167441,COc1ccccc1N1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,0,0.2873491,10237 -167447,O=[N+]([O-])c1ccc(CNc2cccc(F)c2)s1,0,0.63475156,1212 -167450,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC)c(O)c12,0,0.5889612,1716 -167455,Cc1ccccc1OCCn1ccnc1,0,0.28379723,10450 -167459,CC(CCc1ccccc1)NC(=O)c1ccccc1Cl,0,0.27777776,10752 -167462,Brc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.19421212,16170 -167485,CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1,0,0.6096457,1476 -167557,COc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.25763062,11902 -167570,CN1CCCN(C(=O)c2cccc(Cl)c2)CC1,0,0.22475185,14048 -167586,COc1ccccc1CNC(=O)Cc1ccc(OC)c(OC)c1,0,0.32157412,8517 -167592,O=C(CSCc1ccccc1Br)Nc1ccccc1,0,0.14413403,19798 -167594,COc1ccc(/C=C/C(=O)NC2CC3CCC2C3)cc1,0,0.37683037,6301 -167606,COc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.23235622,13512 -167609,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)s1,0,0.545277,2300 -167663,Clc1cccc(CN2CCN(c3ncccn3)CC2)c1Cl,0,0.28899354,10155 -167714,Cc1ccccc1NC(=O)c1ccc2ccccc2c1,0,0.4080367,5261 -167728,O=C(CN1CCN(Cc2cccc(F)c2)CC1)NCc1ccccc1,0,0.17908382,17278 -167738,CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.22668737,13912 -167741,Cc1nc(NC(=O)CN2CCN(c3ccccc3F)CC2)sc1C(=O)N(C)C,0,0.21511841,14704 -167759,O=C(NCCN1CCCCC1)Nc1ccccc1Cl,0,0.15509775,19084 -167769,Cc1ccc(OCCCCN2CCCCC2)cc1,0,0.2731302,11024 -167794,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN2CCCC2C1,0,0.20622772,15333 -167811,COc1cccc(C(C)NC(=O)Cc2cccs2)c1,0,0.18235637,17046 -167814,COc1ccccc1CC(=O)NC1CC1,0,0.23560424,13310 -167820,CCOc1ccccc1NC(=O)NCCN1CCCCC1,0,0.17766327,17387 -167821,O=C(NC1CCCCCCC1)c1cccnc1,0,0.24586414,12661 -167823,Cc1cc(C(=O)NC(C)C2CCCO2)c(C)o1,0,0.25612053,11989 -167841,Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1,0,0.24409398,12769 -167843,Cc1csc(NC(=O)C2CCCCC2)n1,0,0.15480737,19102 -167850,COc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1COc1ccccc1,1,0.57902235,1862 -167859,Cc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.3781041,6259 -167866,CCCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12,0,0.44272873,4312 -167876,CSc1nc(O)c(C(c2ccccc2Cl)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.41896302,4959 -167877,COc1ccc(CC(=O)N/N=C(\C)c2ccc(Br)s2)cc1,0,0.41091985,5182 -167899,CCCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.2568398,11947 -167901,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1,0,0.34952655,7296 -167903,C=CCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1,0,0.4390723,4411 -167909,O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1,0,0.30760875,9195 -167912,Cc1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.4985565,3094 -167921,COc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.5000657,3061 -167922,COc1ccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)cc1,0,0.32377037,8421 -167923,CNc1[nH]c(=O)[nH]c(=O)c1N=Nc1cc(Cl)ccc1Cl,0,0.34402665,7538 -167928,CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1,0,0.3045928,9333 -167933,Cc1ccc(/C=N/n2nnnc2N)cc1,0,0.19716646,15961 -167937,Cc1cccc(C)c1OCC(=O)Nc1ccncc1,0,0.15921995,18764 -167940,O=C(Cc1cccc2ccccc12)Nc1ccccc1Br,0,0.39763784,5577 -167942,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1cccc(Br)c1,0,0.40553194,5326 -167957,O=C1CN=C(c2cc([N+](=O)[O-])ccc2Cl)c2cc([N+](=O)[O-])ccc2N1,1,0.7105667,688 -167959,CC1CC1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.38201982,6122 -167966,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(F)cc2)cc1,0,0.32101464,8546 -167977,NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(N)=O)n1,0,0.49014246,3254 -168011,Cc1ccc(C)c(OC(=O)c2cccnc2)c1,0,0.3055338,9284 -168012,Cc1cccc(OC(=O)c2cccnc2)c1,0,0.25997472,11748 -168043,COc1ccccc1NC(=O)NCCN1CCCCC1,0,0.14495713,19739 -168044,CCOc1ccc(/C=C/c2nc(C#N)c(NCCCOC)o2)cc1,1,0.8556942,135 -168049,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1,0,0.24445759,12748 -168075,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,0,0.52983654,2537 -168090,CCCCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.19378163,16199 -168103,Cc1cc(C)c(OCCCCCn2ccnc2)c(C)c1,0,0.37643033,6317 -168104,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1,0,0.39242983,5741 -168115,Fc1ccc(OCCCCCn2ccnc2)cc1,0,0.2738919,10958 -168123,COC(=O)CN(C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.07838369,23143 -168154,CC(C)CC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.2079644,15210 -168163,O=C(NC1CCCCC1)c1cc2cc(Br)ccc2o1,0,0.33426622,7978 -168168,COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccccc32)c1,1,0.50900805,2890 -168172,Cc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.44493318,4254 -168183,Cc1cc(NCc2ccc(F)cc2)nc2cc(Cl)ccc12,0,0.5160221,2754 -168204,COc1ccc2cc3c(nc2c1)OCC3,0,0.58198076,1815 -168220,CN(Cc1ccccc1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.29831308,9646 -168221,Cc1ccc(C(=O)NC(C(=O)Nc2ccccc2)c2ccccc2)cc1,0,0.27849582,10708 -168239,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.34267077,7604 -168272,COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2588987,11820 -168286,Cc1ccccc1CNC(=O)c1cc2ccccc2o1,0,0.30691665,9220 -168290,CCN(Cc1ccncc1)C(=O)Cc1cccs1,0,0.13696866,20310 -168300,CC(NC(=O)CN1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.2043347,15480 -168323,CCOC(=O)C1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.14152543,19966 -168338,CCOc1cccc(CN(CC)CC2CCCN(CCc3cccc(OC)c3)C2)c1O,0,0.31552237,8813 -168344,CCCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.2015336,15682 -168360,Cc1ccc(C(=O)NCC(=O)NC2CCCCCC2)cc1,0,0.13731019,20280 -168364,CC(C)Oc1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.15715021,18909 -168383,O=C(c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.22105567,14299 -168422,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccccc2OC)CC1,0,0.3348502,7951 -168426,Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1,0,0.23228858,13514 -168429,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)cc2Cl)CC1,0,0.54896337,2236 -168430,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccccc2O)CC1,0,0.41870922,4967 -168449,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)N(C)C)C2)cc1OC,0,0.1229685,21179 -168450,O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.20929539,15126 -168488,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1C,0,0.15582338,19020 -168491,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,0,0.46340084,3820 -168492,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1,0,0.07656547,23192 -168506,COC(=O)CCCC(=O)N(C)CC1CCCN(CCc2ccccc2C)C1,0,0.13956876,20097 -168545,OCC1(CCOc2ccccc2)CCN(Cc2cc(Cl)ccc2O)CC1,0,0.4837258,3393 -168547,CC(C)=CCN1CCN(Cc2cn(C(C)C)c3ccccc23)CC1CCO,0,0.21015249,15069 -168561,CCc1cccc(C)c1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.21529916,14695 -168562,COc1cc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)cc(OC)c1,0,0.42756215,4726 -168567,Cc1ccc2oc(C(=O)N3CCN(c4cccc(C)n4)CC3)c(C)c2c1,0,0.59453994,1663 -168577,O=C(CCC(F)(F)F)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.14863072,19505 -168579,Cc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.18209176,17070 -168583,CCOc1ccccc1CN1CCN(CCCc2ccccc2)CC1CCO,0,0.21291085,14861 -168596,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(=O)OCC)CC2)cc1,0,0.16948389,17982 -168610,COc1ccc(CN2CCN(CC3CC3)CC2CCO)c(C)c1C,0,0.16625555,18231 -168616,CCOC(=O)C1(CCOc2ccccc2)CCN(C(C)CSC)CC1,0,0.27447143,10919 -168644,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.257648,11901 -168649,CC(NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.23521858,13337 -168654,COC(=O)CCCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.3174031,8720 -168668,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.20611843,15343 -168672,O=C(NCc1ccncc1)c1ccc(OCc2ccccc2)cc1,0,0.23960173,13056 -168679,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.5184588,2714 -168686,O=c1cc(NCc2ccccc2)[nH]c(=O)[nH]1,0,0.2956827,9785 -168690,OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.41087386,5184 -168698,COc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Br,0,0.25117904,12311 -168711,OCOCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.39820734,5556 -168717,CS(=O)(=O)NNC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1,0,0.14504613,19733 -168724,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.6420832,1149 -168746,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.52511376,2604 -168748,O=C(O)CCC(=O)Nc1ccc(OCC2CCCO2)cc1,0,0.118632734,21424 -168773,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)Nc3ccc(O)cc3)cc12,0,0.52096367,2679 -168806,CCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2)C1,0,0.23543793,13320 -168838,CCCCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.23630638,13263 -168862,Fc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.3651746,6760 -168882,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,0,0.25494576,12061 -168893,CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.23963518,13054 -168899,[N-]=[N+]=NC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.35266256,7178 -168903,CCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)[nH]c1=O,0,0.10206981,22255 -168909,COc1ccc(CNC(=S)Nc2cccc(F)c2)cc1,0,0.29801807,9665 -168932,O=C(Cc1c(F)cccc1Cl)Nc1nccs1,0,0.33649075,7875 -168933,COC(=O)C(Cc1ccccc1)NC(=O)CC(C)CC(=O)Nc1ccc(OC)cc1OC,0,0.15111615,19348 -168941,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1,0,0.2888709,10162 -168943,CC1CN(C(=S)Nc2ccc(Br)cc2)CC(C)O1,0,0.25928578,11789 -168979,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1,0,0.5790954,1860 -168981,NS(=O)(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.20528375,15403 -168990,COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc(OC)c1OC,0,0.614181,1431 -168992,CC(Oc1ccccc1)C(=O)N1CCc2ccccc2C1,0,0.30511782,9308 -169017,CC(=O)Oc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC(C)=O)c3)c2)c1,0,0.3233791,8440 -169023,COc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.29594725,9769 -169036,CC(=O)Nc1cccc2c1Cc1ccccc1-2,0,0.45301253,4037 -169038,CCOc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.23972224,13050 -169051,COc1cccc(NC(=S)N2CCN(C)CC2)c1,0,0.25956395,11777 -169057,COc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.270637,11165 -169068,COc1ccc(NC(=S)NCc2ccc(F)cc2)c(OC)c1,0,0.19622904,16016 -169072,Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)n1,0,0.46797276,3735 -169077,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.17459966,17596 -169081,O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1,0,0.3724557,6472 -169082,Cc1c(NC(=O)c2ccccc2NC(=O)c2ccccc2)cccc1C(=O)O,0,0.15302838,19235 -169101,Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.348574,7325 -169131,CC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1,0,0.23238088,13511 -169165,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1,0,0.3933904,5710 -169181,CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1O,0,0.69146734,802 -169186,O=C(Cc1cccs1)Nc1ccc([N+](=O)[O-])cc1,0,0.20244662,15613 -169194,COc1ccc(C2CC(=O)C(C=NCCCO)=C(O)C2)cc1,0,0.20542273,15392 -169213,CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.38679326,5935 -169232,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccc(Cl)cc1,0,0.17127344,17832 -169247,CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,1,0.20395446,15499 -169248,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1OC,0,0.10960855,21908 -169253,Cc1cc(C)n2nc(-c3cccc(Br)c3)cc2n1,0,0.51098007,2854 -169261,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccnc2)c1,0,0.267455,11335 -169265,COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O,0,0.3119977,8981 -169276,Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1,0,0.15818132,18836 -169279,Cc1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.17185909,17788 -169285,Cc1ccnc(SC2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)n1,0,0.41108346,5176 -169288,Cc1ccc(C(C)C)c(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.19987403,15791 -169297,COc1ccc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])cc1,0,0.3911403,5780 -169314,O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccc(Br)cc1,0,0.35642555,7048 -169326,COc1ccc(C(=O)NNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.29660743,9741 -169333,COC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.11948845,21371 -169365,COc1ccc(CC(=O)N/N=C(\C)c2cccs2)cc1,0,0.36055356,6924 -169367,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Br)NC(=O)N1,0,0.36225435,6866 -169371,CN(C)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.32477596,8374 -169372,COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.37017372,6566 -169374,COCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.23119447,13591 -169386,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC,0,0.21645446,14610 -169396,COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1,0,0.10686557,22040 -169398,CC(C)(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.24879828,12471 -169460,COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12,0,0.8573256,128 -169476,Oc1cccc(C(=S)N2CCC(Cc3ccccc3)CC2)c1,0,0.23017348,13670 -169497,O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21,0,0.24979855,12404 -169503,COc1cc(/C=C2\SC(=Nc3ccccc3OC)NC2=O)ccc1O,1,0.8572398,129 -169513,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Br)c1,0,0.1785518,17314 -169520,CCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.36094263,6914 -169521,COc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.3432442,7575 -169528,O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.32249713,8482 -169566,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)n1,0,0.40759835,5272 -169571,CCCCn1c(=O)c(C(=O)Nc2ccccc2N)c(O)c2ccccc21,0,0.47880554,3492 -169572,COc1ccc(O)c(/C=N/c2nc3ccccc3n2C)c1,0,0.7262702,593 -169580,CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.21555597,14680 -169583,O=C(O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.2101387,15071 -169609,CC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1,0,0.3082464,9162 -169618,COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CCCC2)c2ccccc21,0,0.3188838,8648 -169634,COC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1,0,0.38317212,6084 -169639,CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.60632634,1515 -169659,O=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.14389518,19810 -169666,COc1ccc(/C=C2/C(=O)N(c3cccc(F)c3)N=C2C)c(OC)c1,0,0.22389424,14101 -169717,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.13593544,20373 -169720,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1,0,0.20664851,15304 -169721,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(N(C)C)cc2)cc1,0,0.2148483,14724 -169723,CCOc1ccccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.30718097,9213 -169742,CCCCOc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.20463653,15463 -169749,CCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O,0,0.3824066,6110 -169756,Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2cc(Cl)ccc21,0,0.1718792,17786 -169777,Cc1ccnc(OC(C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccc(C(F)(F)F)cc2)n1,0,0.4865318,3335 -169780,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3OC)C2)cc1,0,0.24620168,12630 -169788,CC(C)NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.3186043,8661 -169808,CC(CCc1ccccc1)NC(=O)Cc1ccc(Br)cc1,0,0.2593047,11787 -169812,C/C(=N/Nc1ncc(Br)cn1)c1ccc([N+](=O)[O-])cc1,0,0.48989087,3260 -169833,CC(c1ccccc1)C(CC(=O)O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18811657,16634 -169836,O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.31978297,8600 -169844,O=C(Nn1cnnc1)c1ccccc1F,0,0.19939406,15819 -169864,CC(C)=NOCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O,0,0.37721968,6287 -169865,Cc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccccc2O)cc1,0,0.6833113,851 -169876,COc1ccc(CCNC(=O)c2ccccc2)cc1,0,0.27293247,11036 -169896,Cc1cc(C)cc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1,0,0.13701615,20306 -169898,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.4764134,3548 -169914,O=C(NNC(=O)c1ccc(O)cc1O)c1ccc(-c2ccccc2)cc1,0,0.58902806,1715 -169920,Cc1nc2cc(NCc3ccc(Cl)cc3)ccc2n1C,0,0.4160613,5047 -169925,CCOc1ccccc1Nc1cc(C)c2cccc(C)c2n1,0,0.6521727,1084 -169949,CC(=O)Nc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.123350374,21153 -169964,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.46151808,3856 -169974,Nn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O,0,0.5458142,2295 -169980,C=CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.25521603,12042 -169998,Cc1cc(C)n(CC(O)COc2ccccc2Br)n1,0,0.19482394,16121 -170001,CCOc1ccc(C(=O)N2CCc3ccccc32)cc1OCC,0,0.2613629,11674 -170003,COc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.3384723,7794 -170024,CC(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1,0,0.24614172,12634 -170027,O=C(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.37974086,6209 -170039,CC1CCN(C(=O)Cn2nnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1,0,0.08724448,22864 -170041,O=C(CCc1ccccc1)N1CCCC1,0,0.15691192,18924 -170064,O=C(Nc1ccc([N+](=O)[O-])cn1)c1cccnc1,0,0.32179886,8510 -170071,O=C(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)NCCc1ccccc1,0,0.09002846,22766 -170111,Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C,0,0.29735965,9701 -170114,COc1ccc(OC)c(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)c1,0,0.3454083,7468 -170137,COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1,0,0.42417017,4809 -170138,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1,0,0.32059196,8565 -170157,O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1,0,0.1648228,18335 -170166,O=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1,0,0.25445667,12093 -170187,COc1ccccc1NC(=O)c1ccccc1Oc1ccccc1,0,0.4338659,4545 -170198,Cc1ccc(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)c(C(=O)O)c1,0,0.11888043,21414 -170223,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1,0,0.26533696,11466 -170243,O=C(O)c1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.13728602,20283 -170273,CCC(C)COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.4255266,4778 -170274,CC(NC(=O)CCC(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.1583064,18823 -170279,CCOc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.37309876,6446 -170289,CCN(C(=O)CCc1ccccc1)C1CCCCC1,0,0.21508351,14707 -170298,CC(=Nc1ccccc1N)c1c(O)n(C)c(=O)[nH]c1=O,0,0.3960689,5625 -170307,COC(c1ccccc1)(c1ccccc1)C(Oc1nccc(C)n1)C(=O)O,0,0.4465537,4222 -170311,Fc1ccccc1CNCCc1ccc2c(c1)OCO2,0,0.2712901,11125 -170320,COc1ccccc1CC(=O)NC1CCCCCC1,0,0.22943419,13710 -170344,O=C(O)COc1ccc(Br)cc1C(c1c(C(=O)O)[nH]c2ccccc12)c1c(C(=O)O)[nH]c2ccccc12,0,0.3231033,8448 -170371,CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.17878221,17292 -170398,COC(=O)COc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cccc1OC,0,0.5999287,1592 -170401,COc1cc(CN2CCSCC2)c([N+](=O)[O-])cc1OC,0,0.29166958,10009 -170420,O=C(COc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1,0,0.30400598,9366 -170426,CCN1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1,0,0.26457372,11509 -170429,CCCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.43040565,4642 -170434,CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1,0,0.41168505,5159 -170448,Cc1ccc(C(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.5829072,1798 -170452,O=C1N=c2ccccc2=C1c1sc(Nc2cccc(O)c2)nc1O,0,0.75886685,426 -170458,O=c1[nH]c(O)c(C=Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]1,0,0.43701047,4469 -170469,O=C(NCC1CCCO1)c1cc2cc(Cl)ccc2[nH]1,0,0.270564,11170 -170487,O=C(O)c1cc(NC(=O)c2cccc(F)c2)cc(NC(=O)c2cccc(F)c2)c1,0,0.20105831,15714 -170493,O=C(NCc1ccco1)c1cccc(Br)c1,0,0.254873,12065 -170496,CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.36321068,6824 -170498,CC(C)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.068803675,23365 -170513,COc1cc(/C=N/NC(=O)Cc2ccccc2)cc(OC)c1OC,0,0.58121574,1828 -170515,CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1,0,0.35805756,6999 -170540,Cc1cc(-c2nc3ccccc3c(=O)o2)ccc1[N+](=O)[O-],0,0.54815966,2260 -170546,COc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.19298352,16263 -170562,CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(F)cc2)NC(=O)N1,0,0.17537409,17552 -170575,Cc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2C)n1,0,0.36667266,6702 -170579,Cc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(C)(=O)=O)cc1,0,0.3276513,8251 -170611,COc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1,0,0.25272888,12209 -170612,COc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2nc1-c1ccccc1,0,0.5964757,1633 -170621,COc1ccc(S(N)(=O)=O)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.73068476,566 -170627,COCCNC(=O)Cn1nc(-c2ccccc2C)ccc1=O,0,0.13558501,20396 -170655,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1,0,0.42647994,4753 -170657,COc1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.29130802,10033 -170664,COc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC,1,0.48020473,3452 -170669,O=C1C(=O)N(CCO)C(c2ccc(Br)cc2)/C1=C(\O)c1ccccc1,0,0.24507704,12711 -170679,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccc2)CC1,0,0.13845125,20186 -170690,COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC,0,0.12870035,20835 -170697,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O,0,0.08340523,22986 -170699,Cc1ccc(S(=O)(=O)n2c(C)nc3cc(C)ccc32)cc1,0,0.501694,3023 -170701,O=C(Nc1cccc(Cl)c1)c1cnccn1,0,0.32742754,8257 -170706,N#CN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.23660375,13245 -170748,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(F)cc1,0,0.18263467,17036 -170752,COCCN(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,0,0.26673695,11372 -170756,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1O,0,0.8180027,219 -170760,Cc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)c1,0,0.29577368,9780 -170765,CCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.28018034,10631 -170767,Cc1cccc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)c1,0,0.13933845,20118 -170776,CC(C)COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.24415523,12767 -170779,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F,0,0.17442979,17612 -170789,Cc1ccc(C)c(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)c1,0,0.27433538,10924 -170801,Cc1cc(C(=O)Nc2ccc(Br)cc2)c2ccccc2n1,0,0.55650157,2116 -170804,Cn1c(SCc2ccccc2)nnc1-c1ccc(O)cc1,0,0.26672575,11375 -170810,O=S(=O)(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.20324911,15543 -170826,COc1cc(/C=N\NS(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.40796703,5263 -170862,CC1(C)C(C=C(Cl)Cl)C1C(=O)N/N=C/c1ccccc1F,0,0.6692974,942 -170892,COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1OC,0,0.33570537,7912 -170913,Fc1ccccc1OCCn1c(=S)[nH]c2ccccc21,0,0.27381682,10965 -170929,Cc1cc(S(=O)(=O)NCc2cccnc2)ccc1F,0,0.17307687,17694 -170932,O=Cc1c(Nc2ccccc2Cl)nc2ccccn2c1=O,0,0.6041147,1545 -170936,CCC(C(=O)NCc1ccc(C)cc1)c1ccccc1,0,0.29013732,10093 -170956,CCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.2399343,13038 -170971,CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.07285156,23269 -170981,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2c(C)cccc2C)CC1,0,0.2500312,12386 -170986,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17784075,17377 -170990,COc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C,0,0.36079916,6919 -170991,COc1ccc(N2C(=O)C(C)C(Cc3ccc(C)cc3)C2=O)cc1,0,0.3084203,9149 -171000,Cc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2C)c1[N+](=O)[O-],0,0.54524827,2301 -171010,O=c1[nH]cnc2c1C(c1ccc(Cl)cc1)c1c(nc[nH]c1=O)O2,0,0.6096184,1479 -171019,CCOC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.12423592,21104 -171029,O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.0686982,23370 -171037,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NNC(N)=O)C1=O,0,0.41509777,5071 -171041,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1,0,0.18111998,17132 -171081,COc1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.17240424,17753 -171104,COc1ccc(CSC2=NCCN2)cc1Br,0,0.25854874,11845 -171105,Cc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,0,0.33899018,7768 -171111,CN1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,0,0.20000778,15784 -171118,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.12674694,20959 -171135,COCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.26511112,11479 -171136,O=C(c1cccnc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.18551458,16830 -171147,CCOc1c(Cl)cc(CNc2nnnn2C)cc1OC,0,0.3138836,8895 -171164,Cc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1,0,0.26253515,11618 -171179,O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12,0,0.29899028,9618 -171181,CCOCCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.2055376,15382 -171182,CC(=O)c1cnc2nc(SCc3ccccc3)nn2c1C,0,0.27762434,10757 -171185,O=C(N/N=C/c1ccc(F)cc1)c1ccncc1,0,0.510671,2864 -171223,O=C(O)c1ccc(OCCN2CCCC2=O)cc1,0,0.07257605,23277 -171224,COc1ccccc1OCCCCn1c(C(C)O)nc2ccccc21,0,0.42665964,4749 -171233,O=C(Nc1ccc(Br)cc1)c1ccccc1Br,0,0.34695235,7388 -171246,CCOc1ccc(CNc2nnnn2C)cc1OC,0,0.13708168,20304 -171255,COc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.3508175,7248 -171276,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.19089785,16429 -171278,COc1ccc(S(=O)(=O)N2CCNCC2)cc1,0,0.22923928,13728 -171280,Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.3892793,5857 -171282,Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl,0,0.19156864,16375 -171285,CCOc1ccc(C(=O)NCc2ccco2)cc1OC,0,0.23207615,13533 -171293,Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1,0,0.23654711,13249 -171317,COc1cccc(CNc2nnnn2C)c1OC,0,0.13326873,20548 -171329,COc1cc(OC)c(C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.45159099,4077 -171330,Cc1cc(O)ccc1Nc1nc(-c2cccnc2)cs1,0,0.47264045,3622 -171337,COc1cccc(OC)c1C(=O)Nc1ccc2nc(C)c(C)nc2c1,0,0.6453765,1124 -171343,CCCc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.4069431,5286 -171373,COc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc(OC)c1OC,0,0.6314181,1249 -171380,CN(C)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.30233726,9446 -171409,COc1cc(C(=O)NCc2cc3ccccc3n2C)cc(OC)c1OC,0,0.4987588,3090 -171423,CCOc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.39629573,5619 -171438,CCOC(=O)N1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,0,0.1676915,18127 -171441,CCCn1nnnc1NCc1ccccc1OCC,0,0.10267914,22236 -171445,CCn1nnnc1NCc1ccc(Cl)cc1,0,0.19019136,16494 -171452,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)n3)c2)n1,0,0.51738566,2735 -171457,COc1cc2nc(-c3ccc(Br)cc3)oc(=O)c2cc1OC,0,0.6392028,1180 -171473,COCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.34611967,7425 -171490,COc1ccccc1N1CCN(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1,0,0.40231526,5433 -171497,COc1nc(N(C)C)nc(N(C)c2cc(Cl)cc(Cl)c2)n1,0,0.48101428,3436 -171499,Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2O)n1,0,0.7984656,271 -171501,Cc1ccccc1CC1SC(N)=NC1=O,0,0.2167593,14591 -171507,CC(C)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.15748402,18882 -171513,COc1cccc(NC(=O)c2cnc(SC)nc2)c1,0,0.31633738,8771 -171529,COCCNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.24052018,13003 -171541,CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.384734,6024 -171573,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1C,0,0.18562253,16821 -171577,c1ccc2c(Cn3ccnc3)cccc2c1,0,0.31963068,8605 -171605,O=C(NCc1ccc2c(c1)OCO2)c1cc(F)c(F)cc1Cl,0,0.19654334,16000 -171606,CCCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.25858277,11839 -171613,Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1C,0,0.2996372,9589 -171614,CCCc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.5003808,3052 -171616,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1Cl,0,0.21043321,15046 -171619,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,0,0.28046417,10615 -171629,COc1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc(Cl)c1Cl,0,0.28881514,10164 -171641,CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.3991255,5524 -171653,COc1ccc(CCc2nnc(N)s2)cc1OC,0,0.2544126,12095 -171682,Cc1nccn1CCOc1ccccc1Cl,0,0.3078614,9183 -171703,c1nc2ccc(Cc3ccc4nc[nH]c4c3)cc2[nH]1,0,0.48614302,3342 -171717,Cc1ccc(C)c(OCCn2nnc3ccccc32)c1,0,0.37732217,6285 -171719,Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1F,0,0.55701005,2110 -171724,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1Cl,0,0.53474486,2469 -171727,C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.19204658,16342 -171729,C=CCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.3032752,9395 -171741,CCCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21,0,0.51406324,2785 -171753,COc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,0,0.24537805,12687 -171755,Cc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.42728335,4734 -171761,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.5070589,2926 -171766,Cc1nnc(SCCC(=O)Nc2ccc(Cl)cc2)o1,0,0.11067951,21862 -171768,CCc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.26044104,11724 -171781,Cc1cccnc1Nc1nc(-c2ccc(F)cc2)cs1,0,0.5001093,3059 -171809,COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O,0,0.2028306,15585 -171812,COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc(OC)c1OC,0,0.61995727,1367 -171816,Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1C,0,0.2397891,13046 -171833,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.24783272,12524 -171834,COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.51654756,2747 -171841,Cc1cc(C)n(CC(O)COc2ccc(Cl)cc2)n1,0,0.22574249,13977 -171852,CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,0,0.72967666,575 -171876,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.39758757,5581 -171882,Cc1ccc(C(=O)Nc2ccncc2)c(C)c1,0,0.2744434,10921 -171883,O=C(NCc1ccc(Cl)cc1)N1CCOCC1,0,0.1909089,16426 -171887,O=C(CCCCCl)Nc1c2c(nc3ccccc13)CCC2,0,0.7858441,314 -171889,COc1cc(NC(=O)c2cc(-c3ccccc3)on2)cc(OC)c1OC,0,0.6013825,1581 -171893,CCCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10599879,22083 -171895,CCCOc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.57988137,1846 -171927,Cc1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.13594988,20371 -171937,O=C(Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.32716632,8275 -171955,CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14728086,19587 -171958,CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3,0,0.4261655,4765 -171960,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.18079253,17152 -171961,COc1c(Cl)cc(C(=O)NCc2ccco2)cc1Cl,0,0.375743,6343 -171962,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1,0,0.42631114,4760 -171978,CCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.4500035,4125 -171981,COc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1,0,0.20267981,15593 -171986,Cc1cc(C)cc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.15949148,18747 -171993,COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1,0,0.47087076,3667 -172007,Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2cccc(F)c2)c1,0,0.12976462,20764 -172019,O=C1NC2=C(C(=O)CCC2)C(c2cccc([N+](=O)[O-])c2)N1,0,0.4037481,5388 -172054,CN(C)c1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.5272823,2570 -172058,COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1OC,0,0.515934,2756 -172074,COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.51391417,2791 -172098,O=C(NCCc1ccccc1)c1cc2ccccc2oc1=O,0,0.33068487,8130 -172108,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c(OC)c1,0,0.131792,20657 -172115,Cc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1,0,0.7820079,334 -172133,COc1ccccc1N1CCN(/N=C/c2ccccc2C(=O)O)CC1,0,0.2604528,11723 -172142,COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1,0,0.3023129,9449 -172144,CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1OCC,0,0.13789022,20233 -172148,Oc1c(Cl)cc(Cl)cc1CNc1ccccn1,0,0.51966476,2696 -172149,Cc1ccc2nc(/C(C#N)=C/c3ccccc3C(=O)O)[nH]c2c1,0,0.37407306,6411 -172152,C#CCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O,0,0.48008275,3454 -172160,CCc1cccc(C)c1NC(=O)c1cccnc1,0,0.31393647,8891 -172184,CN(c1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(C)(=O)=O,0,0.17531204,17556 -172190,Cc1ccc(CNc2c(C=O)c(=O)[nH]c3ccccc23)cc1,0,0.60661274,1509 -172192,COC(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.42491952,4790 -172195,CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.46537584,3789 -172240,O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.30194053,9461 -172242,Cc1ccccc1OCC(=O)Nc1ccncc1,0,0.21460669,14744 -172252,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.370631,6547 -172265,CCC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.2006841,15747 -172269,CCCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.18631844,16777 -172318,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1,0,0.41707826,5015 -172321,C=CCc1cccc(CNc2nc3ccccc3n2C)c1O,0,0.5492679,2230 -172324,COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1,1,0.84351856,165 -172329,CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,0,0.35157344,7223 -172330,Cn1cc([N+](=O)[O-])cc1-c1nc2ccccc2n1C,0,0.49045265,3245 -172353,COc1ccc(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1,0,0.26383758,11560 -172361,CC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,0,0.2883473,10190 -172367,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21568654,14670 -172395,Cc1ccnc(NCc2cc(C)ccc2O)c1,0,0.5036285,2980 -172400,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2Cl)C1,0,0.22317654,14153 -172454,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.2785714,10706 -172458,CS(=O)(=O)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.08159094,23034 -172489,CN(C)C(=O)CN1C(=O)c2cccc3cccc1c23,0,0.30280632,9426 -172490,O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21457201,14745 -172498,CC(=O)Nc1nonc1-c1nc2ccccc2n1C,0,0.33156738,8095 -172503,Cc1[nH]c2ccccc2c1-c1csc(N)n1,0,0.5778148,1875 -172510,CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,0,0.15848303,18815 -172543,C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1,0,0.06428306,23470 -172546,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.17659481,17464 -172550,O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.04414448,23705 -172564,O=C(O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.07044368,23325 -172567,C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.18052177,17175 -172572,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.25693494,11939 -172584,O=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.18474028,16891 -172617,CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CC2)[C@H]1CCCO,0,0.27961323,10654 -172638,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.25555006,12019 -172640,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.25555006,12020 -172645,COC(C[C@@H]1O[C@H]1C(=O)[C@@H](C)OCc1ccccc1)OC,1,0.23173817,13558 -172648,COc1ccc(-c2ccc3oc(-c4ccsc4)cc3c2)cc1,0,0.6793743,875 -172672,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1,0,0.20088428,15724 -172677,CC1=C(C(=O)OCCCCCl)C(c2cc3c(cc2Br)OCO3)NC(=O)N1,0,0.5210574,2675 -172682,O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCCCCCC1,0,0.1573223,18899 -172687,O=C(O)c1cc(N2C(=O)CCC2=O)ccc1Cl,0,0.04903621,23673 -172695,O=C(O)CNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCC(=O)O)ccc1-2,0,0.26150927,11669 -172703,CCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21,0,0.44933134,4148 -172708,O=C(O)c1ccc(OCC2CCCO2)cc1,0,0.1353251,20414 -172709,NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,0,0.47119322,3660 -172725,CCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.37553138,6347 -172727,Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.28183383,10541 -172734,O=C(Cc1c(F)cccc1Cl)NCc1cccnc1,0,0.20406626,15495 -172736,O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccccc1,0,0.29088765,10050 -172764,Cn1c(CNc2ccc(F)cc2)nc2ccccc21,0,0.43168998,4611 -172769,COCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.30667835,9229 -172772,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.2899901,10098 -172784,COCCN(C(=O)Nc1ccccc1OC)c1nc2ccccc2s1,0,0.40254745,5422 -172799,Cc1ccc2nc(-c3ccccc3C)oc(=O)c2c1,0,0.72189355,618 -172826,CCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.37745875,6280 -172835,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1,0,0.21686071,14584 -172836,O=C(O)c1cc(-c2cccs2)nc2ccc(F)cc12,0,0.16813385,18100 -172839,C#CCOc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.388603,5883 -172840,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.40597838,5312 -172843,COc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.17429547,17625 -172872,Cc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1C,0,0.4348565,4522 -172879,Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1,0,0.30927074,9104 -172881,CCCn1c(COc2ccccc2OC)nc2ccccc21,0,0.4357807,4494 -172883,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)c(C)c1,0,0.07043609,23326 -172885,CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.10332732,22207 -172897,COc1ccc2c(c1)c(C(=O)O)c(C)n2CCc1ccc(OC)c(OC)c1,0,0.25577444,12004 -172900,CCC(=O)c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.38290235,6092 -172908,O=C(Nc1ccccc1C(F)(F)F)c1cc2ccccc2o1,0,0.46168602,3852 -172936,CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC,0,0.2638799,11557 -172960,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.40401334,5379 -172974,CCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.23622195,13270 -172976,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.2512959,12300 -173015,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC(C)=O)cc3)s2)cc1OC,0,0.3697695,6586 -173016,O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCCCC1,0,0.08788007,22845 -173017,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.17433538,17621 -173027,COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCCCC1,0,0.4219381,4881 -173041,O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2Cl)on1,0,0.3291782,8186 -173062,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO,0,0.23294918,13473 -173064,CCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.31203422,8978 -173075,CN1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.4103643,5194 -173082,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1,0,0.16515125,18317 -173091,CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1,0,0.19933502,15825 -173119,CCc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.4638079,3811 -173121,CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,0,0.15532617,19063 -173128,CCCC(=O)Nc1ccc(NC(=O)c2ccccc2F)cn1,0,0.25090033,12336 -173156,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl,0,0.26171118,11660 -173167,CCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1,0,0.23579164,13303 -173173,N#Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1,0,0.22383937,14105 -173178,CC(C(=O)Nc1ccccn1)c1ccccc1,0,0.28820917,10200 -173180,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(F)cc1,0,0.13601391,20366 -173187,COc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1OC,0,0.250278,12368 -173193,COc1ccc(NC(=O)CN2CCN(c3c(C)cc(C)cc3C)CC2)cc1,0,0.33101663,8113 -173197,CCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.49314913,3191 -173201,COCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.16389559,18411 -173202,O=C(c1c(F)cccc1F)N1CCC(O)(c2ccc(F)cc2)CC1,0,0.24967998,12414 -173225,COc1c(C)cc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.25840893,11850 -173230,CC(C)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.265928,11427 -173231,CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Cl,0,0.67524254,901 -173247,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.07072879,23315 -173253,Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2ccccc2F)c1,0,0.14956409,19450 -173254,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.3066812,9228 -173255,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,0,0.21423072,14763 -173267,Cc1cc(O)c(C=Nc2ccc(N3CCOCC3)cc2)c(C)c1Cl,0,0.64244163,1144 -173282,Cc1ccc(-c2csc3ncn(CC(=O)OC(C)C)c(=O)c23)cc1,0,0.21873455,14455 -173292,Nc1cccc(CCc2ccncc2)c1,0,0.28768283,10226 -173305,O=C(COc1cccc(Cl)c1)NCc1ccccc1,0,0.28492114,10384 -173316,Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C,0,0.45045906,4116 -173319,O=C(O)c1cccc2c1C(=O)N(Cc1ccccc1)C2,0,0.14522511,19717 -173343,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.21707815,14568 -173353,O=S(=O)(NCc1ccccn1)c1cc(Cl)ccc1Cl,0,0.29333004,9899 -173363,COCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC)cc2)s1,0,0.33209503,8071 -173366,C=Cc1ccc(Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1,0,0.39904472,5527 -173389,COCCCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O,0,0.33872917,7775 -173393,COC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.16442482,18369 -173400,Cn1c(=O)c2sccc2n(Cc2ccccc2)c1=O,0,0.35742912,7011 -173410,CC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.21562977,14676 -173423,CCn1c(Cc2ccc(OC)cc2)nc2ccccc21,0,0.48026124,3449 -173424,Cc1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1,0,0.22544757,13997 -173445,CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C=O)cc12,0,0.37873325,6234 -173458,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1,0,0.20540285,15394 -173467,Cc1cnc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1,0,0.2632425,11590 -173478,COc1ccc(OC)c(N2C(=O)c3cccnc3C2=O)c1,0,0.6074987,1501 -173480,CC(=O)N(c1nnc(-c2ccc(C)cc2)s1)C1CCCC1,0,0.19610378,16023 -173482,COc1ccc(OCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1,0,0.20587873,15361 -173488,CC(C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O,0,0.32389358,8418 -173505,O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1F,0,0.39536718,5642 -173517,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1,0,0.42699948,4741 -173535,CCc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.2342918,13383 -173562,COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1C,0,0.41729084,5007 -173574,COCCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O,0,0.40856087,5248 -173577,O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(F)cc1,0,0.386684,5941 -173579,COc1ccc(Cl)cc1NC(=O)C1CC(c2ccccc2O)=NO1,0,0.4633581,3821 -173592,COc1ccc(-c2c(C)nn3c(Cl)c(C)c(C)nc23)cc1,0,0.63829476,1187 -173603,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.20927167,15128 -173604,CC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.2405665,13001 -173607,Cc1ccc(-c2csc3ncn(C(C)C(=O)O)c(=O)c23)cc1,0,0.3022551,9452 -173639,COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.22078957,14315 -173657,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1Br,0,0.13799267,20224 -173664,CC(=O)c1cnc2nc(SCc3ccc(C)cc3)nn2c1C,0,0.31009623,9070 -173672,CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.31984305,8596 -173679,COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.4905391,3243 -173695,Cc1ccc(C(=O)NC2=NCCS2)cc1Cl,0,0.25515985,12047 -173696,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15466508,19112 -173716,CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(Br)cc1,0,0.30792978,9178 -173727,C=CCOc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.30555132,9282 -173730,O=C(Cn1c(C(=O)OCCO)cc2ccccc21)c1ccccc1,0,0.190195,16493 -173735,CCOc1cc(C2NC(=O)c3ccccc3O2)ccc1OC,0,0.4059977,5310 -173743,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1C,0,0.184484,16906 -173759,O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12,0,0.422357,4865 -173766,CCOc1ccc(C2=CSC3=NCCN23)cc1Cl,0,0.4512561,4089 -173793,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1,0,0.1993877,15820 -173801,O=C(COc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.2954773,9802 -173808,Cc1cc(C)cc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.17568152,17526 -173820,COc1ccc(C)cc1S(=O)(=O)n1cnc(C)c1,0,0.3678589,6654 -173824,Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)nc1,0,0.28041872,10618 -173836,CN(C)c1ccc(-c2nnc(-c3ccccc3F)o2)cc1,0,0.39156455,5768 -173838,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1,0,0.30926248,9105 -173841,NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.14343935,19849 -173842,CC(C)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O,0,0.21764275,14533 -173848,CCN(Cc1ccccc1)C(=O)COc1ccccc1,0,0.14346798,19845 -173867,O=[N+]([O-])c1ccc2nonc2c1Nc1ccccc1,0,0.58838046,1727 -173901,O=C(NCCc1ccccc1)c1cccc(C(=O)NCCc2ccccc2)n1,0,0.2857848,10327 -173920,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.14114608,19999 -173937,O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.3196126,8608 -173957,CC(C)(C)NC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.2036852,15510 -173960,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1OC,0,0.18546021,16839 -173973,CCOCCc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.18302059,17007 -173987,CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O,0,0.9255834,35 -173991,Cc1ccc(CN2C(=O)COc3cc(NS(C)(=O)=O)ccc32)cc1,0,0.32619658,8318 -174011,CCOC(=O)CCc1c(C)nc(SCc2ccc(C(=O)O)cc2)c(C#N)c1C,0,0.20067716,15750 -174012,Cn1c2ccc(F)cc2c2nnc(SCC(=O)Nc3cccc(O)c3)nc21,0,0.26619515,11405 -174021,CCOc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(C)(=O)=O,0,0.5389518,2405 -174029,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Cl)c1,0,0.41152114,5164 -174037,COc1cc(C(=O)NCC2(c3ccccc3)CCCC2)cc(OC)c1OC,0,0.34669784,7401 -174040,CCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.49476087,3166 -174041,O=C(O)c1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.68502593,839 -174043,COc1cccc(CNc2cc(C)ccn2)c1O,0,0.50501955,2959 -174055,Cc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.5138151,2797 -174061,CCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2964511,9746 -174066,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1F,0,0.5823515,1808 -174073,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.31046224,9051 -174080,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1,0,0.22890012,13754 -174083,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccccc1,0,0.16257629,18513 -174087,Cc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.25750628,11909 -174088,O=C(NCCc1ccccc1)c1c[nH]c2c(F)cccc2c1=O,0,0.33862647,7779 -174091,Cc1nc(C)n(C(C)CNC(=O)c2ccco2)n1,0,0.13268548,20597 -174096,CCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13289529,20581 -174097,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.24555263,12681 -174099,COc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)c(OC)c1,1,0.8289031,194 -174103,CCOC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.3509479,7244 -174118,CCOc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12,0,0.8802145,82 -174122,O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1,0,0.5847152,1772 -174128,COc1ccccc1/C=C1\C(=O)Nc2ccccc21,0,0.70711154,702 -174130,COc1ccc(OC)c(C2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)c1,0,0.21852781,14474 -174163,COc1cccc(NC(=O)COc2ccccc2)c1,0,0.20234722,15622 -174192,COc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)c(OC)c1,0,0.19500662,16106 -174195,CC(C)(C)N1CC(C(=O)Nc2cccc(Cl)c2Cl)CC1=O,0,0.1800346,17214 -174200,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.132437,20616 -174214,COCCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.20171124,15666 -174234,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1,0,0.1268369,20952 -174263,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1,0,0.16550608,18288 -174264,COCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.18430358,16921 -174284,Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12,0,0.44290793,4307 -174307,Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccc(C(C)C)cc1,0,0.7666316,401 -174308,c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.62416404,1317 -174338,Cn1c(=O)c2c(nc3n2CC(O)CN3c2ccc(O)cc2)n(C)c1=O,0,0.12860367,20842 -174349,O=C(Nc1cccc([N+](=O)[O-])c1)C1C2CCCCC21,0,0.24005173,13033 -174360,COc1ccccc1C(NC(=O)CC(C)C)c1c(O)ccc2ccccc12,0,0.5350655,2461 -174363,O=C(Nc1cccc(Cl)c1)C1COc2ccccc2O1,0,0.24744847,12554 -174366,COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O,0,0.49179268,3219 -174380,CCOc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1,0,0.449074,4157 -174382,O=C(Nc1cc(Br)ccc1O)C1CC(c2ccccc2Cl)=NO1,0,0.42625228,4763 -174389,Cc1cccc(C)c1N(CC(=O)N(C)Cc1ccccc1)S(C)(=O)=O,0,0.24261093,12866 -174399,CC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.19493501,16115 -174407,COc1ccc(NC(=O)c2ccco2)c2ccccc12,0,0.44787318,4195 -174421,COc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.46135116,3859 -174422,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1,0,0.3384355,7796 -174432,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.22749841,13850 -174433,Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1C,0,0.51135296,2841 -174434,Cc1ccc(-n2nc3ccc(N)cc3n2)c(C)c1,0,0.76784974,396 -174444,Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.34322935,7576 -174452,O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccncc1,0,0.5022522,3009 -174463,CCOCCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.3752844,6358 -174468,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12,0,0.35501498,7095 -174473,COc1cccc(C(NC(C)=O)c2ccc3cccnc3c2O)c1,1,0.8738057,92 -174479,COCCNCC(=O)N1c2ccccc2Sc2ccccc21,0,0.287947,10215 -174480,CCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O,1,0.9377483,29 -174517,COc1cccc(Oc2cc(Cl)nc(N)n2)c1,0,0.38005957,6194 -174523,O=C(N/N=C\c1cccnc1)c1ccccc1O,0,0.5491554,2231 -174545,Cc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1,0,0.42423743,4808 -174547,CCOc1ccc(NC(=O)CCN2CCN(C)CC2)cc1,0,0.21460955,14743 -174568,COC(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.25201923,12247 -174584,CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.452401,4049 -174587,Cc1nc2ccc(Cl)cc2c(=O)n1-c1cccc(Cl)c1,0,0.4269225,4743 -174594,CC(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.2412601,12966 -174598,c1ccc(NCc2ccncc2)cc1,0,0.2940345,9874 -174606,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.16257629,18514 -174608,C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1,0,0.32929328,8182 -174609,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.12440755,21092 -174610,Cn1c2c(c3cc([N+](=O)[O-])ccc31)CCCC2,0,0.61314374,1443 -174635,COc1ccccc1N1CCN(c2nccc(C)n2)CC1,0,0.3398109,7728 -174641,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,0,0.7767361,362 -174649,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.15726759,18900 -174680,CCn1cc(C(=O)NCc2ccc(OC)cc2)c(=O)c2ccc(C)nc21,0,0.36097357,6913 -174682,CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1,0,0.22869422,13768 -174684,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1,0,0.22509634,14024 -174692,COc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1,0,0.19448078,16144 -174696,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Br,0,0.46943814,3697 -174697,CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1395308,20102 -174727,CC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.17599952,17504 -174745,Clc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.42538464,4780 -174775,COc1cccc(NC(=S)NC(=O)c2cccnc2)c1,0,0.33099204,8114 -174811,Fc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,0,0.1486942,19499 -174827,CCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(N)c2C#N)ccc1O,0,0.9131147,46 -174829,O=C(Nc1ccccc1N1CCCC1)c1ccccc1F,0,0.28805563,10210 -174830,CC(=O)Oc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1,0,0.32390076,8417 -174836,CCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,1,0.23363267,13427 -174837,CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc21,0,0.36683115,6696 -174849,NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.20799354,15207 -174853,Cc1ccc(C(=O)NC2CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,0,0.19541277,16074 -174854,C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC,0,0.83817554,176 -174857,CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S2)cc1,0,0.8442448,163 -174858,COC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,0,0.78739804,306 -174863,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.23449267,13375 -174868,O=C(Cn1nnc(-c2ccccc2)n1)N1CCCCC1,0,0.07592882,23208 -174880,COCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.29954508,9592 -174892,COc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl,0,0.119197816,21391 -174893,O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12,0,0.31635714,8769 -174900,O=C(NCCc1ccccc1)c1ccccc1Cl,0,0.26520568,11475 -174918,COCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.18517067,16864 -174927,CCOc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.17346059,17671 -174965,C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.1842185,16928 -174972,CC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)cc1,0,0.34707078,7379 -174991,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.21288584,14863 -174999,Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc21,0,0.51387864,2792 -175028,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.17171812,17800 -175040,CCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.3133596,8920 -175047,CC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1,0,0.5440954,2313 -175084,O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.18740524,16698 -175095,CC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.3966074,5610 -175110,CCC(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.2795695,10658 -175136,CCN(CC)C(=O)C1c2ccccc2Oc2ccccc21,0,0.35829365,6991 -175144,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.3291219,8192 -175150,COc1cccc(CNc2ccc3c(c2)ncn3C)c1OC,0,0.4916491,3222 -175167,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1,0,0.12035062,21328 -175190,Cc1cc(C)cc(NC(=O)c2cc(C)nc3ccccc23)c1,0,0.5924883,1687 -175200,Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.29477844,9834 -175201,CCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.23059607,13635 -175221,CCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.12787588,20891 -175225,Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.14836296,19523 -175254,COc1ccc(Br)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.478664,3496 -175274,O=[N+]([O-])c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.20764211,15228 -175281,Cc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.16454555,18362 -175282,O=C(Oc1cccc(Cl)c1)N1CCOCC1,0,0.20979327,15098 -175317,CCc1ccccc1N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc1nccs1,0,0.14731911,19584 -175324,COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.10271774,22231 -175337,CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.30366376,9382 -175342,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1,0,0.18578576,16809 -175345,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.34883413,7317 -175361,CCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.106422864,22058 -175371,C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccccc1,0,0.36966774,6593 -175372,CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.24862766,12483 -175380,O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1,0,0.42998508,4658 -175389,COCc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.17109655,17847 -175391,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1,0,0.2063302,15322 -175397,Cn1c(=O)c(C(=O)NC2CCCCCC2)c(O)c2ccccc21,0,0.443926,4281 -175430,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1Br,0,0.42064193,4909 -175431,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Br)cc1,0,0.42758945,4722 -175480,Cc1ccc2[nH]c3c(c2c1)CCN(C)C3,0,0.47937235,3476 -175493,Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.13103957,20702 -175494,Cc1ccccc1NC(=O)c1cc2ccccc2o1,0,0.39854673,5549 -175495,CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O,0,0.8429698,166 -175515,Cc1ccc(NC(=O)O/N=C/c2ccc(Br)cc2)cc1,0,0.4982788,3101 -175517,Cc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C,0,0.33398134,7994 -175535,COc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.24317,12828 -175544,CCOC(=O)C1C(c2ccc(O)c(OC)c2)NC(=O)NC1(O)C(F)(F)F,0,0.2907812,10056 -175559,COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1,0.35322714,7154 -175561,O=C(Nc1ccc(Cl)cn1)c1ccccc1SCc1ccccc1,0,0.32715437,8277 -175580,COc1ccc(OC)c(/C=N/NC(=O)C(O)c2ccccc2)c1,0,0.4904303,3247 -175582,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccnc1,0,0.3469938,7385 -175598,COCc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N,0,0.34998763,7285 -175624,N#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(F)c1,1,0.78089213,340 -175626,COc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1OC,0,0.23950112,13062 -175635,Cc1cc(C)cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.5355969,2456 -175645,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCOC,0,0.27987444,10646 -175658,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15041815,19392 -175660,COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC)c1,0,0.606327,1514 -175668,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1F,0,0.17978866,17227 -175684,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc(OC)c1OC,0,0.45943335,3901 -175686,CC(Cc1ccccc1)NC(=O)C(c1ccc(N)cc1)c1ccc(N)cc1,0,0.33948177,7746 -175688,Cc1cccc(C(=O)NCc2ccco2)c1,0,0.24245076,12873 -175689,Cc1ccc(NC(=O)c2cccnc2)cc1C,0,0.26076096,11708 -175690,COc1cc(NC(=O)CSCc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC,0,0.08577604,22919 -175703,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.30466348,9331 -175721,Cc1cc(C)n(CC(O)COc2ccc(Cl)cc2Cl)n1,0,0.2821769,10529 -175730,CC(C)c1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O,0,0.16168647,18587 -175737,COC(=O)c1ccc(OC)c(Cn2c(=O)n(C)c(=O)c3ccccc32)c1,0,0.18611245,16789 -175756,Cc1cccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.25767106,11897 -175758,COc1ccc(Br)cc1C1Nc2cccc3cccc(c23)N1,0,0.7239452,605 -175761,CCOc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.50728166,2920 -175770,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C,0,0.3005802,9534 -175796,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.20395745,15498 -175828,CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(CCO)C(=O)c1snc(C(N)=O)c1N,0,0.16746789,18155 -175839,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1,0,0.111441,21823 -175845,COCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.16415808,18390 -175851,CCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O,0,0.2060012,15352 -175861,Cc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)c1ccccc1Cl,0,0.45817906,3931 -175884,CCCCNc1ncnc2c1nnn2Cc1ccccc1Cl,0,0.32160604,8515 -175885,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1Cl,0,0.3319673,8073 -175890,Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1,0,0.2459269,12653 -175915,Cc1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.32301158,8451 -175929,CCOCCOC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.186461,16768 -175930,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1,0,0.3716088,6504 -175934,COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1,0,0.6792338,876 -175956,CC(=O)Nc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1,0,0.5224947,2645 -175958,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccc(Br)cc1,0,0.37691167,6297 -175973,C=CCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21,0,0.6096412,1477 -175987,CC(=O)NS(=O)(=O)c1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.29250938,9948 -176005,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,0,0.5754926,1898 -176015,COc1ccc(CCNC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1OC,0,0.45127416,4088 -176022,CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.24237286,12883 -176025,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,0,0.15013967,19412 -176031,Cc1nc(NCCc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.4091244,5228 -176035,CCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,0,0.28506777,10376 -176040,C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC,0,0.36430702,6787 -176053,CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1,0,0.6967065,772 -176068,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccc(O)c1,0,0.36976716,6587 -176071,CC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.4255208,4779 -176072,CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.36092657,6915 -176075,Cn1c(=O)c2c([nH]c(=S)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.08644313,22895 -176087,O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1cccc(O)c1,0,0.47330016,3610 -176090,O=S(=O)(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23705734,13210 -176093,COC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.1317295,20659 -176095,Cc1ccc(-c2cc(NC(=O)c3ccccc3[N+](=O)[O-])n[nH]2)cc1,0,0.52320415,2635 -176106,O=[N+]([O-])c1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.4059992,5309 -176111,O=C(Nc1ccc2ncccc2c1)c1ccccc1Br,0,0.31360298,8910 -176147,CCCCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18574885,16810 -176149,Cc1ccc(NC(=O)CCCC(=O)O)c(-c2nc3ccccc3[nH]c2=O)c1,0,0.346734,7396 -176157,COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1,0,0.43875107,4419 -176159,COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.41430166,5087 -176169,CCN(C(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1,0,0.29742432,9696 -176175,CCOc1cc(NC(=O)c2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1,1,0.5647484,2020 -176185,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1,0,0.3658135,6734 -176186,COc1ccc(OC)c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.8028325,258 -176189,COc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.5030694,2990 -176191,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.47697592,3534 -176192,Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)s1,0,0.20736352,15248 -176194,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)no1,0,0.28433245,10416 -176197,Cc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1,0,0.43163702,4613 -176198,COc1cc(/C=C2\SC(N)=NC2=O)cc(OC)c1,0,0.64406276,1129 -176202,Nc1ccc2nc(CCCCc3nc4ccccc4[nH]3)[nH]c2c1,0,0.79054135,295 -176203,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1Cl,0,0.3409568,7678 -176207,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1,0,0.5254001,2596 -176213,Cc1cc(C(=O)Nc2cccc(C)c2C)c2ccccc2n1,0,0.58657557,1748 -176214,Cc1ccc(NC(=O)C2CC2c2ccccc2)cc1,0,0.29032153,10077 -176224,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.39076775,5791 -176239,NC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.15275678,19256 -176243,COc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(OC)cc3OC)cc([N+](=O)[O-])c2)c(OC)c1,0,0.6534824,1069 -176248,Cc1ccc(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)cc1C,0,0.17018823,17927 -176249,Cc1nc2cc(-c3ccc(Br)cc3)[nH]n2c(=O)c1Cl,0,0.5012407,3031 -176264,Nc1nc(-c2ccc3c(c2)OCCO3)c(CC(=O)O)s1,0,0.2789509,10680 -176280,Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.2840016,10438 -176285,O=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1,0,0.29859862,9633 -176292,CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S,0,0.57840955,1869 -176296,O=C(NCc1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.40653336,5292 -176319,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.3034841,9389 -176325,O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1O,0,0.17987712,17222 -176346,COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1,0,0.2653567,11463 -176350,COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O,0,0.75176495,462 -176356,O=S(=O)(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.33372712,8007 -176366,O=c1[nH]c(/C=C\c2cccc(F)c2)nc(O)c1[N+](=O)[O-],0,0.6860441,834 -176429,CCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1,0,0.5697572,1960 -176442,N#Cc1c(Cc2cccc3ccccc23)nn(CCO)c1N,0,0.536497,2447 -176446,COc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.37614095,6325 -176450,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.36845455,6637 -176462,CSc1sc(C(=O)O)c2c1C(=O)CC(C)(C)C2,0,0.08020335,23085 -176474,COc1cccc(C2=CC(=O)CC(c3ccco3)C2)c1,0,0.48262054,3410 -176503,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3cc(F)ccc3F)C(=O)N21,0,0.16469404,18347 -176523,COc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1,0,0.17314982,17691 -176526,CCOC(=O)CCc1cnccc1-c1cccc(OC)c1O,0,0.4605175,3873 -176531,Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.36334643,6819 -176547,Cc1c(CCCC(=O)O)sc(N)c1C(=O)c1cccc(C(F)(F)F)c1,0,0.3134993,8914 -176550,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.41461298,5081 -176569,O=C1C=C(c2ccc(F)nc2)CCC1,0,0.314739,8856 -176604,C#CCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C,0,0.29844525,9639 -176606,CCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.5893373,1712 -176613,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.13937764,20115 -176621,COc1ccc(C2=CC(=O)CC(c3ccc(F)cc3)C2)cn1,0,0.42050067,4912 -176627,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.25753677,11907 -176641,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,1,0.28267357,10503 -176661,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.15469944,19109 -176683,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0,0.23028755,13658 -176700,CC1=Nc2ccccc2/C1=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.7058797,709 -176726,Cc1cccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)c1,0,0.17269126,17727 -176745,O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.17157097,17811 -176746,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@H]2C1=O,0,0.2192426,14416 -176747,O=c1[nH]c(/C=C\c2ccc(O)cc2)nc(O)c1[N+](=O)[O-],0,0.74464685,485 -176757,COc1cc2c(cc1OC)-c1cc(Nc3cccc(C)c3)nc(=O)n1CC2,0,0.593078,1680 -176764,CCC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.4473884,4202 -176825,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.21220492,14906 -176849,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1C,0,0.24273734,12857 -176851,CN1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1,0,0.5054648,2952 -176859,Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Cl)cc2)c1,0,0.6439694,1130 -176867,CC(=O)CCc1oc2ccc(C)cc2c1Cc1ccccc1,0,0.40029868,5491 -176919,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(C)=O)ccc23)cc1,0,0.421278,4895 -176921,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.7568526,440 -176923,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1,0,0.15989687,18715 -176932,COCCCN1CC(=O)N2C(c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.13479602,20452 -176936,CC1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N12,0,0.13999036,20072 -176946,COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.3823033,6115 -176959,CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O,0,0.17173545,17797 -176963,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1,0,0.26023275,11737 -176964,Cc1ccccc1C(=O)c1cn[nH]c1-c1ccccc1O,0,0.5077261,2912 -176968,CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O,0,0.35610044,7057 -176972,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1cccc([N+](=O)[O-])c1,0,0.22128217,14280 -176981,Cn1c(-c2ccccc2)cc2ccccc21,0,0.37834078,6249 -176985,COc1cccc(COc2ccc3ccc(=O)oc3c2)c1,0,0.47339153,3607 -177002,CCOC(=O)/C=C/c1ccccc1S(=O)(=O)NC(C)(C)C,0,0.4969756,3125 -177011,Cc1cccc(NCc2nc(SCC(=O)Nc3ccccc3Br)n[nH]2)c1,0,0.25665563,11962 -177012,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.42335173,4832 -177024,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.34321737,7577 -177046,COc1ccc(C(=O)Nc2cc(OC)cc3cccnc23)cc1,0,0.6717305,924 -177048,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1O,0,0.42651334,4752 -177054,O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)Nc1ccccc1F,0,0.32334217,8443 -177059,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.39738318,5584 -177087,CCCn1nc(NC(=O)C(C)C)c2cc3cc(OC)ccc3nc21,1,0.7706685,385 -177093,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0,0.58786005,1731 -177099,NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.13737558,20274 -177115,Fc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.20776033,15223 -177116,COc1ccc(C=O)c2[nH]c3c(Cl)ncnc3c12,0,0.63108414,1251 -177119,Nc1nc(NCCO)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.41432676,5086 -177126,Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1,0,0.56947064,1965 -177133,CCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.23817772,13144 -177136,COC(=O)[C@H](CCSC)NC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.20597279,15354 -177156,N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(N)=O,0,0.45703286,3957 -177173,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)cc1,0,0.18609773,16790 -177182,CCCCN1C(=O)N(c2ccccc2Cl)C(C)(O)CC1(C)C,0,0.26535553,11464 -177206,COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[C@H]3C2=O)cc1OC,0,0.39392662,5692 -177250,CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O,0,0.13926497,20130 -177274,CC(C)(C)N1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.13429321,20487 -177280,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.18178746,17089 -177287,CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O,0,0.15273352,19258 -177290,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.19248919,16307 -177304,COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.08996387,22768 -177334,NNC(=O)c1cc(C2CC2)nc2ccc(Br)cc12,0,0.44927916,4153 -177338,CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.14538574,19709 -177344,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO,0,0.2653636,11462 -177349,O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.26048392,11720 -177356,CCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1,0,0.4389671,4415 -177377,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.20670658,15301 -177400,COc1cc(/C=N/n2nnnc2N)ccc1OCC#N,0,0.1466683,19630 -177410,Cc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)C(C)C,0,0.3186258,8659 -177413,Cc1ccccc1-c1noc(CCC(=O)NCCc2ccccc2)n1,0,0.15750171,18881 -177417,CCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25336194,12174 -177426,Cc1cccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1,0,0.399578,5510 -177436,CC(C)CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.14237912,19915 -177450,Cc1ccc(C(=O)N2N=C(c3ccccc3O)CC2c2ccccc2)cc1,0,0.6642588,983 -177456,Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1,0,0.49152526,3224 -177469,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(F)cc1,0,0.16535303,18301 -177497,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1,0,0.23751974,13185 -177533,CC(C)CC(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O,1,0.34061688,7691 -177534,Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1,0,0.38360506,6064 -177552,CCCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.25405955,12125 -177572,O=C1Nc2ccccc2C(c2ccccc2)=NC1O,0,0.56504226,2013 -177580,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,0,0.33159533,8094 -177592,[N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.5106208,2868 -177605,Cc1nnc2c(NCCc3ccccc3)nc3ccccc3n12,0,0.48576063,3352 -177621,COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2,0,0.42074785,4907 -177626,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.35150748,7225 -177644,CC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1,0,0.36231762,6860 -177649,CC(C)c1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.43285415,4574 -177673,Cc1cc(N2CCCCCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5600968,2074 -177721,COc1ccc2c(c1OC)C(=O)N(c1cccc(NC(C)=O)c1)C2,0,0.3746949,6383 -177744,COc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.27177933,11094 -177746,CNC(=O)N(O)C1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C,0,0.2758595,10844 -177748,CCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.117278785,21504 -177776,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,0,0.46044925,3877 -177788,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O,0,0.13548672,20402 -177791,CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CO1,0,0.3679284,6651 -177795,CC(C)OCC(O)CN1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.1404313,20046 -177797,Cc1ccc(NC(=O)c2sc(N)nc2C)cc1,0,0.2921273,9981 -177810,O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2,0,0.14256947,19901 -177813,Nc1ccccc1Nc1c(F)c(F)nc(F)c1Cl,0,0.5456343,2298 -177814,COC(=O)CCC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.3830155,6088 -177836,CCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.112140715,21794 -177852,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.16413,18393 -177860,C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1,0,0.16257232,18516 -177862,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C2[C@H](OC)[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,0,0.14664635,19631 -177865,COc1cc(C(=O)Nc2ccc(C)cc2C(NCC(=O)NN)c2ccccc2)cc(OC)c1OC,0,0.6869015,830 -177885,Cc1cc(O)cc2c1C(=O)/C(=C/c1ccco1)O2,0,0.7175573,638 -177901,NNc1nnc2c3cc(F)ccc3n(CCc3ccccc3)c2n1,1,0.3369225,7859 -177908,CC(C)c1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.29124486,10037 -177913,CCn1c2ccc(C)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.19095589,16420 -177937,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.11791899,21461 -177964,CCC(=O)Nc1nc(NCc2ccccc2OC)n(-c2ccccc2)n1,0,0.33947188,7749 -177981,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccncc1,0,0.32409534,8407 -178003,COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1OC,0,0.2268346,13900 -178005,COc1ccc(C(CC(=O)N2CCCC2)c2ccc(F)cc2)cc1,0,0.19806926,15891 -178009,COc1ccc(-c2nc(N)nc(C)c2-c2ccc(Cl)cc2)c(O)c1,0,0.85975474,115 -178018,CCn1cc(C(=O)NCCC(=O)OC)c(=O)c2cc3c(cc21)OCO3,0,0.2551182,12050 -178022,CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,0,0.22871307,13765 -178049,CCn1cc(C(=O)N[C@@H](C)C(=O)OC)c(=O)c2cc3c(cc21)OCO3,0,0.2690225,11240 -178050,CNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,0,0.3281382,8231 -178054,COC(=O)[C@H](C)NC(=O)N1CCC(Cc2ccccc2)CC1,0,0.12040644,21324 -178066,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.30913517,9117 -178100,CCOc1ccc2[nH]c3c(NCC(C)C)ncnc3c2c1,0,0.5403008,2384 -178102,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.11360052,21708 -178121,CCOc1ccc(N2C(=O)C3C4C=CC([C@H]5CC45)[C@@H]3C2=O)cc1,0,0.14345077,19847 -178132,CC1CN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.5098051,2874 -178139,CC1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.47140217,3656 -178150,CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,1,0.39465967,5673 -178153,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.34732974,7372 -178163,Cc1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1-c1ccccc1,0,0.4607185,3871 -178181,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cccc(F)c2)cc1,0,0.36506036,6764 -178188,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)c(OC)c1,0,0.48818773,3306 -178190,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.43183735,4607 -178193,COc1cc(NC(=O)c2ccc(Cl)cc2)c2ncccc2c1,0,0.7007371,742 -178220,CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.23397493,13404 -178231,C#CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.22094877,14306 -178235,Cc1c(CC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.2899337,10101 -178236,CC(C)CC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.16397242,18408 -178246,COC(C[C@@H]1O[C@@H]1C(=O)[C@@H](C)OCc1ccccc1)OC,0,0.23173817,13559 -178252,CS(=O)(=O)N1CCc2nc(-c3ccccc3)sc2C1,0,0.33594546,7901 -178255,CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.19089764,16430 -178260,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12,0,0.32821938,8225 -178269,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NC(C)C)cc1,0,0.26189277,11651 -178322,Oc1cccc(-n2nnnc2SCc2ccccc2F)c1,0,0.103090346,22213 -178335,Cc1ccc2cccc(SCC(=O)Nc3ccc(F)cc3)c2n1,0,0.38076904,6163 -178351,CCOc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.16640607,18221 -178355,COc1ccc(CNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.29864612,9631 -178359,Cc1ccc2nc(N3CCN(C)CC3)c(C=O)c(=O)n2c1,0,0.52282774,2638 -178379,Clc1ccccc1Cn1nnc2ccccc21,0,0.17097056,17862 -178400,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1,0,0.21296676,14856 -178407,CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.1318309,20652 -178433,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.4384914,4426 -178440,COc1ccc2[nH]cc(C(=O)CN3CC(C)CC(C)C3)c2c1,0,0.13953485,20101 -178442,Cc1ccc(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)c(C)c1,0,0.2740155,10946 -178458,N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2,0,0.45637566,3972 -178460,COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)n2)cc1,0,0.6918729,800 -178465,CCOP(=O)(OCC)C1NC(=O)N(c2ccccc2)C1=O,0,0.21130297,14978 -178469,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21,0,0.4804424,3445 -178471,CC(C)Oc1ccc(C(CCNCc2ccc(O)cc2)c2ccccc2)cc1,0,0.59620106,1640 -178480,O=C(NCCc1ccccc1)c1coc(=O)c(Br)c1,1,0.2294215,13713 -178481,COc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1O,0,0.65764874,1037 -178483,COC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.1856923,16814 -178485,Nc1nnnn1/N=C/c1ccccc1F,0,0.29265824,9944 -178488,CC(C)Oc1ccc(C(CC(=O)N2CCOCC2)C(C)C)cc1,0,0.1409863,20011 -178495,CCOC(=O)c1cnc2ccc(C)cc2c1N(C)Cc1ccccc1,0,0.46037212,3878 -178498,CCOC(=O)C1CCN(C(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)CC1,0,0.31596252,8791 -178514,Cc1cccc2c3nc4ccccc4nc3n(C)c12,0,0.85711926,131 -178521,CCOC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O,0,0.33082235,8124 -178526,CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2,0,0.8590114,119 -178527,COCCCN1C(=O)c2ccc(C(=O)NCCc3ccccc3)cc2C1=O,0,0.3263064,8313 -178536,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)cc1OC,0,0.23279773,13485 -178541,CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.18215059,17064 -178542,O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(O)cc1,0,0.2769535,10789 -178559,CN(C)CCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2,0,0.84405816,164 -178576,COC(C/C=C\[C@H](O)COCc1ccccc1)OC,0,0.2688208,11253 -178585,Cn1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2cc(F)ccc21,0,0.30675814,9226 -178613,CCn1cc(C(=O)NCCC(=O)NC(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.25191927,12262 -178618,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)c(C)c1,0,0.3286784,8208 -178627,N#C/C(=C/Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.4041214,5373 -178651,NNC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1,0,0.24772012,12533 -178657,CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1c[nH]c2ccccc12,0,0.33189896,8082 -178661,N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(N)=O,0,0.5986933,1608 -178666,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.46786198,3738 -178693,COc1ccc(CCNC(=O)Nc2ccc(F)cc2F)cc1OC,0,0.27287894,11039 -178705,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,1,0.7566225,441 -178708,CCN(CC)c1ncnc2c1cnn2Cc1ccc(C)cc1,0,0.27074194,11157 -178710,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.5720823,1928 -178714,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.17067452,17895 -178718,Oc1c(Br)cc(Br)cc1CNc1nccs1,0,0.41539606,5062 -178736,COc1ccc(-n2c(C)c(C)c3c(NCCO)ncnc32)cc1,0,0.4231755,4836 -178741,CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12,0,0.55578274,2125 -178756,CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,0,0.47172642,3645 -178764,CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.67805713,883 -178797,CCC(=O)c1cn2c(c1CC)CCC[C@H]2CC(=O)OC(C)(C)C,0,0.16193207,18562 -178802,Cc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.09487188,22551 -178805,O=C(NCc1ccccc1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCc1ccccc1,0,0.2165022,14608 -178854,COc1cccc(SCc2noc(C(=O)NCC3CC3)c2C(=O)NCC2CC2)c1,0,0.12687975,20945 -178858,COc1cccc(SCc2noc(C(=O)NCCCN3CCOCC3)c2C(=O)NCCCN2CCOCC2)c1,0,0.12027157,21336 -178864,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1O,0,0.13218713,20629 -178866,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2C)c(OC)c1,0,0.4166181,5033 -178870,COc1ccccc1N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.43088204,4632 -178884,Cc1cccc(C)c1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.3163712,8767 -178888,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)c(C(=O)O)c1OC,0,0.6318493,1239 -178909,CCOc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(OC)cc3)c1-2,0,0.79957587,268 -178937,Cc1cccc(-c2nc(C#N)c(N3CCCCC3)o2)c1,0,0.28383648,10447 -178951,O=C(NCCc1ccc(F)cc1)c1coc(=O)c(Br)c1,0,0.2418326,12920 -178957,CCCc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5505295,2208 -178972,CN1C(=O)C(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21,0,0.5505826,2206 -179000,Cn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.43494552,4519 -179007,CCn1c(NC(C)=O)c(-c2ccccc2Cl)c(=O)c2ccccc21,0,0.47588533,3554 -179009,CCOc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1,0,0.8338407,187 -179024,CCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.25375262,12143 -179035,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CC4(O)CCCCC4)c3c2)cc1,0,0.6457769,1123 -179038,CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.35026914,7272 -179039,NC(=S)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1,0,0.56444114,2025 -179053,C=CCOn1c(=O)c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc21,0,0.6357049,1203 -179059,CCOc1ccccc1C(=O)NCCc1cnc[nH]1,0,0.2353752,13328 -179081,CCOc1ccc(-c2c(=O)n(OCC)c3ccccc3[n+]2[O-])cc1,0,0.5150388,2768 -179083,O=C(Nc1ccccc1)C(c1ccccc1)c1ccccc1,0,0.24177606,12923 -179095,COc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(OC)c1OC,0,0.41681245,5024 -179100,COc1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cn1,0,0.7866254,311 -179102,Nc1ccc(C#Cc2ccc3sc4ccccc4c(=O)c3c2)cc1,0,0.9087679,52 -179109,O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12,0,0.65093404,1090 -179132,COc1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3,0,0.48229095,3413 -179158,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCN(C)C)c12,0,0.55238354,2173 -179175,COc1cccc(N2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)c1,0,0.55360687,2152 -179177,COc1cc(OCC(=O)NC(C)C)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.2061442,15340 -179178,CC(C)OCCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.10951766,21914 -179195,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1Br,0,0.20729147,15255 -179200,O=C(CN1CCOCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.20328337,15541 -179203,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Sc1ccc(F)cc1,0,0.52709466,2573 -179221,COc1cc(Oc2nc(C(F)(F)F)nc3ccccc23)ccc1C=O,0,0.6905796,806 -179223,Nc1ccc(Oc2ncccn2)cc1,0,0.3078924,9181 -179278,Fc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1,0,0.43017575,4654 -179282,Cc1ccc(NC(=O)CN2CCOCC2)cc1,0,0.10210101,22252 -179289,CC1=NNC(=O)C1Cc1ccccc1C,0,0.24185458,12917 -179303,CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.34277904,7594 -179320,O=C(O)c1ccc(S(=O)(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1,0,0.16369316,18427 -179340,CC(=O)NCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.48897946,3279 -179344,CSc1ncc(C(=O)Nc2ccccc2C)c(C)n1,0,0.41713786,5013 -179350,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.23038356,13649 -179354,COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,0,0.38353744,6068 -179365,N#CC1(c2ccccc2)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.20915228,15136 -179405,CC(C)Oc1ccccc1Cn1c(=O)oc2ccccc21,0,0.34196007,7636 -179409,O=C(O)CSc1cn(Cc2ccccc2)c2ccccc12,0,0.24908364,12453 -179414,OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O,0,0.40480444,5353 -179422,Cc1nnc(C)c2c(C)n(-c3ccccc3)c(C)c12,0,0.4226206,4861 -179430,Cc1cc(C)c2oc(C(=O)N3CCN(Cc4ccccc4)CC3)cc(=O)c2c1,0,0.44846952,4181 -179437,CCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.342067,7628 -179445,COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O,0,0.47386175,3592 -179447,CC12CCCC[C@@H]1CCC1C2CCC2(C)C1CC[C@@]2(O)CNCCO,0,0.26851192,11270 -179448,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1Cl,0,0.1436898,19827 -179450,CC(C)CC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.19057149,16458 -179484,Cc1ccc(C(=O)CC(=O)c2ccccc2C)c(O)c1,0,0.4023177,5432 -179502,CCn1cc(CCCC(=O)NCc2cccc(OC)c2)c2ccccc21,0,0.40374845,5387 -179506,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.22180776,14240 -179510,CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1,0,0.30809465,9172 -179527,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,0,0.37014964,6570 -179533,Cc1ccc(C2C(N)C(=O)N2c2ccc(C)cc2)cc1,0,0.36874503,6626 -179535,CCCCN(CC)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.16693236,18181 -179544,CCc1nn(CC(=O)NCCC(C)C)c(=O)c2cc3c(OC)cccc3n12,0,0.14797282,19545 -179556,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(C)ccc2O1,0,0.25030154,12364 -179559,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1,0,0.2749172,10891 -179563,OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1,0,0.13000996,20753 -179577,COCCNc1nc2ccccc2n2cnnc12,0,0.19793472,15901 -179593,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)SC1=S,0,0.38521358,5998 -179596,O=C(O)CN1C(=O)c2ccc(C(=O)c3ccccc3)cc2C1=O,0,0.1389422,20151 -179619,CCn1c(C(=O)O)c(CC(=O)Nc2ccc(Br)cc2C)c2ccccc21,0,0.26634422,11397 -179623,CCC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)c1ccccc1,0,0.22161855,14251 -179638,CC(=O)c1c(C)n(-c2ccccc2Br)c2ccc(O)cc12,0,0.5535829,2153 -179655,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,0,0.372915,6450 -179686,O=C(c1cccc(Cl)c1)N1CCN(c2ncccn2)CC1,0,0.21587147,14652 -179691,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(C)cc(=O)n2C,0,0.32719004,8272 -179703,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3Cl)C2SC1,0,0.079226956,23109 -179704,CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1,0,0.64735246,1111 -179705,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)c(C)cc4o3)CC2)cc1,0,0.49772674,3115 -179721,CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccccc1,0,0.25216824,12236 -179723,COC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.13411961,20496 -179733,CCCCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.36448723,6780 -179736,COc1ccccc1CNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1OC,0,0.7504413,466 -179751,Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)s1,0,0.2723261,11066 -179752,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C)OC,0,0.2934322,9896 -179753,CCOc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.6234047,1324 -179766,COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1,0,0.397882,5568 -179782,COc1ccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2)cc1,0,0.66524357,968 -179788,COc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1,0,0.73806185,520 -179795,O=C(O)CN1CCN(Cc2ccc(F)cc2)C1=O,0,0.12956247,20783 -179797,N#C/C(=C\c1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1,0,0.6524371,1081 -179804,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)(=O)C3)c(C)c1,0,0.158709,18800 -179812,CC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,0,0.56456393,2023 -179825,Cc1ccc(Cn2cc(C=O)c(-c3ccc(F)cc3)n2)cc1,0,0.64851,1107 -179829,CSc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1,0,0.11362907,21707 -179836,COC(CNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)OC,0,0.13687937,20317 -179839,CC(NC(=O)Cn1cccc1)c1ccccc1,0,0.15284319,19247 -179864,COc1ccc(CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1,0,0.43510875,4511 -179868,Cc1cc(C)c(NC(=O)Cn2ncc3ccccc32)c(C)c1,0,0.2869235,10264 -179887,COc1cc(OC)c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1Cl,0,0.36376208,6802 -179894,CCCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2,0,0.2815599,10558 -179899,COc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.43018168,4653 -179913,CCC1CN(C(=O)NCc2ccccc2)c2ccccc2O1,0,0.18820947,16624 -179916,CC(C)CC(=O)/C(=C/c1ccc(N(C)C)cc1)n1cncn1,0,0.4669565,3755 -179936,COc1ccc(CNC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1,0,0.47912812,3484 -179941,COc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1OC,0,0.21683764,14587 -179948,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(CCBr)cc1,0,0.5960218,1643 -179952,O=c1oc2ccccc2n1Cc1cccc(F)c1,0,0.27728194,10773 -179954,COc1ccc(-c2csc(NC(=O)c3ccccc3Br)c2C(=O)O)cc1,0,0.26837027,11277 -179978,CC(C)Oc1ccc(C(CC(=O)O)Cc2ccccc2)cc1,0,0.18120505,17131 -179979,Cc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)o1,0,0.7928951,288 -179984,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(SC(F)F)cc1,0,0.55806494,2094 -180008,CCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)[nH]n2c1=O,0,0.24373914,12800 -180016,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2OC(C)C)c1,0,0.4311473,4629 -180037,CC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O,0,0.70889837,694 -180046,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)O)c12)OC(C)(C)CC3,0,0.12914924,20805 -180056,CCc1c(C)nc2nc(SCc3ccccc3Cl)[nH]n2c1=O,0,0.24936871,12433 -180067,CCCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.16876997,18047 -180082,CCOC(=O)C1CCCN(C(=O)c2cc3cc(OC)c(OC)cc3[nH]2)C1,0,0.20917064,15134 -180091,COCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.23546813,13318 -180099,CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.09981092,22358 -180101,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.35475308,7108 -180106,O=C(O)c1ccccc1NCc1ccsc1,0,0.12095198,21287 -180116,CCCCC(NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.1563202,18980 -180117,CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.11874045,21421 -180128,CC(=O)Nc1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.10370822,22196 -180134,Cn1c(=O)cc(N)n(-c2ccccc2)c1=O,0,0.28724498,10243 -180140,NCCNC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.21617833,14631 -180146,Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCCO)c12,0,0.49863496,3092 -180160,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.22592008,13965 -180166,CCOC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.22791736,13825 -180174,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN[C@@H](C)c4ccccc4)[C@H]3CC12,0,0.23952349,13061 -180177,CCC(C)NC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.16883034,18038 -180185,CC(C)c1cc(=O)n2[nH]c(SCc3ccccc3Cl)nc2n1,0,0.19622537,16017 -180192,COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.6584129,1027 -180204,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.051597457,23650 -180209,C#CCSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.38137698,6141 -180211,CNC(=O)COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.37022504,6565 -180219,COc1cccc(NC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1,0,0.38865995,5882 -180224,CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.38810152,5905 -180239,CC1CCN(CCc2nc3ccccc3[nH]2)CC1,0,0.2994222,9596 -180244,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1,0,0.5216331,2665 -180264,N#C/C(=C\c1ccccc1C(=O)O)c1nc2ccccc2[nH]1,0,0.39153764,5769 -180268,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1,0,0.08919762,22797 -180278,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1,0,0.2595113,11780 -180282,COc1ccccc1-c1cc(-c2ccc(O)cc2)nc(N)c1C#N,0,0.83704007,180 -180283,Cc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.31261438,8949 -180290,O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1,0,0.24983452,12399 -180303,CNC(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1,0,0.58220154,1810 -180307,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.1556745,19028 -180319,CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)C,0,0.6903524,808 -180320,Cc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1,0,0.72038907,625 -180336,COc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl,0,0.18394893,16944 -180341,COc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1,0,0.13393424,20510 -180347,CN1C(=O)c2ccc(NC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])cc2C1=O,0,0.121915154,21239 -180349,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.35126233,7232 -180369,Cc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,0,0.85003775,151 -180373,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl,0,0.45256186,4046 -180382,O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1,0,0.4126419,5128 -180383,Nc1cc(=O)[nH]c(SCC(=O)c2ccc(F)cc2)n1,0,0.10011206,22343 -180390,CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.12553965,21029 -180430,COc1ccccc1C(NC(C)=O)c1cc(Cl)c2cccnc2c1O,1,0.89137584,70 -180431,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccc([N+](=O)[O-])c1,0,0.56115735,2059 -180432,O=c1[nH]cnc2c1C(c1ccccc1)c1c(nc[nH]c1=O)O2,0,0.578211,1870 -180435,CN(C)c1nc(NN)nc(Nc2ccc(F)cc2)n1,0,0.29970056,9582 -180436,CC(=O)Nc1ccc(N2C(=O)c3cccc4c(O)ccc(c34)C2=O)cc1,0,0.86480737,101 -180449,CCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.1909418,16423 -180452,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(O)cc1,0,0.49571112,3149 -180463,CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2nc1C,0,0.3378773,7818 -180470,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncccn1,0,0.27409872,10939 -180475,N#C/C(=C\c1ccccc1OCC(=O)O)c1nc2ccccc2[nH]1,0,0.52937,2544 -180487,COc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1OC(C)C(=O)O,0,0.7315413,562 -180493,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O,0,0.5432105,2330 -180495,NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.20523834,15410 -180518,COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O,0,0.36760804,6664 -180533,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1,0,0.34617972,7422 -180580,COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.2520097,12248 -180582,CN(C)CCCNC(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.19587699,16038 -180591,Cc1ccc(C)c(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,0,0.4675423,3745 -180592,CSc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,0,0.42652324,4751 -180596,C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1,0,0.36968875,6591 -180600,CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(OC)c1,0,0.13733988,20279 -180649,NC(=O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2)C1=O,0,0.21792412,14512 -180657,O=C1c2ccsc2SCCN1Cc1cccc(F)c1,0,0.19341455,16228 -180675,CNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.3017903,9469 -180703,CN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1,0,0.33856213,7784 -180719,O/N=C(/c1ccccc1)c1cc2cc(Br)cc(Br)c2o1,0,0.5943567,1665 -180721,COc1cc2ncnc(NCc3cc(F)ccc3F)c2cc1OC,0,0.51227915,2822 -180725,CC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O,0,0.75048923,465 -180739,Clc1ccc(-c2nnc(-c3ccccc3)o2)cn1,0,0.41240284,5142 -180741,COc1ccc(NC(=O)c2ccc(C)cc2)c[n+]1[O-],0,0.3614301,6895 -180742,O=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1,0,0.2100382,15080 -180743,O=c1[nH]cccc1-c1nc2cc(Cl)ccc2n1Cc1ccccc1,0,0.65111566,1089 -180745,COc1ccc(C(=O)C(O)C(c2ccc(C)cc2)N2CCOCC2)cc1OC,0,0.4233473,4833 -180748,O=C1Nc2ccccc2Nc2ccccc21,0,0.63495696,1209 -180755,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.41833684,4981 -180759,COc1ccc(CNS(=O)(=O)NCc2ccccc2F)cc1,0,0.3148445,8852 -180767,O=C(O/N=C/c1ccc(Cl)cc1)C1CCCCC1,0,0.39464876,5675 -180769,COC(=O)c1cc(Br)cn1S(=O)(=O)c1ccccc1,0,0.25717717,11928 -180778,Cc1ccccc1C(=O)N1c2ccccc2OCC1C(C)(C)C,0,0.3162159,8776 -180782,Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C,0,0.2519967,12253 -180783,COCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC,0,0.461047,3861 -180789,Cc1cc(Br)ccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.17045754,17915 -180791,COc1cccc(C(=O)N(c2ccc(NC(C)=O)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.19398782,16183 -180819,Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.3835016,6070 -180835,Cc1ccc(C(=O)Nn2cnnc2)cc1,0,0.23699203,13218 -180843,O=C(NCCCn1ccnc1)c1ccc(OCC(F)(F)F)cc1,0,0.30818227,9167 -180856,C/[N+]([O-])=C\c1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0,0.31240863,8956 -180858,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.2949215,9825 -180876,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1,0,0.22379676,14110 -180881,Cc1nnsc1S(=O)c1ccccc1Cl,0,0.40490085,5349 -180889,O=C1Nc2ccccc2C1(O)c1ccccc1O,0,0.6523603,1082 -180890,CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1)c1cnccn1,0,0.25977635,11761 -180916,O=C(O)C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.30830255,9159 -180917,O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)n1,0,0.18621592,16784 -180924,COC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,0,0.29658353,9743 -180959,O=C(Nc1ccc(Oc2ccsc2C(=O)O)cc1)c1ccccc1F,0,0.23256643,13500 -180967,CN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.48607606,3344 -180968,CCOC(=O)CC1COc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1,0,0.1889443,16569 -180970,CC(=O)c1c[nH]c(C(=O)NCc2ccccc2Cl)c1,0,0.17823611,17347 -180987,CCOC(=O)C1CCN(Cc2ccc(Cl)nc2)CC1,0,0.22819044,13808 -181013,COc1cc2ncnc(NCc3cccc(F)c3F)c2cc1OC,0,0.5043092,2971 -181015,COc1cc2ncnc(NCc3ccccc3F)c2cc1OC,0,0.5407166,2376 -181021,CC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1,0,0.21571843,14666 -181031,CCOC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.3918803,5757 -181034,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.18285027,17022 -181038,C#CC1(NC(=O)NS(=O)(=O)c2ccc(C)cc2)CCCCC1,0,0.26055363,11717 -181070,CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.38286915,6095 -181077,Cc1ccc(C(=O)N2c3ccccc3OCC2C)cc1,0,0.2607577,11709 -181079,COc1cc(/C=N/O)ccc1Oc1cnccn1,0,0.49632007,3138 -181081,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccc(F)cc1,0,0.28946444,10129 -181091,FCCCOc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.381788,6126 -181092,O=C(Nc1cccc(Cl)c1)Nn1cnnc1,0,0.2246884,14050 -181099,CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1,0,0.39047912,5804 -181101,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2C)c(C)c1,0,0.27462968,10913 -181108,O=C(CC(C(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.28068063,10604 -181126,O/N=C\c1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.36507726,6763 -181130,Cc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1Br,0,0.200217,15771 -181150,CSc1nccc(NC(=O)c2cccc(Br)c2)n1,0,0.37762144,6275 -181159,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1,0,0.22103283,14303 -181168,O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1,0,0.22415018,14083 -181170,COC(=O)c1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1,0,0.281554,10559 -181179,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1Br,0,0.20805724,15204 -181187,Cc1ccc(C)c(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c1,0,0.46895716,3710 -181188,COc1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.24834472,12503 -181230,O=C1c2ccccc2CN1Cc1ccccc1,0,0.36705008,6688 -181232,Cc1ccc(C2CC2/C(=N/O)c2ccc(F)cc2)cc1,0,0.38072595,6167 -181233,Clc1cc2nc(-c3cccnc3Cl)[nH]c2cc1Cl,0,0.5875506,1735 -181237,C=CCOC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.19512339,16096 -181257,CC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.4473325,4204 -181270,COc1ccc(CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1,0,0.29457384,9844 -181285,N#Cc1sc(NCc2cccc(Cl)c2)nc1Cl,0,0.37263918,6463 -181292,O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1F,0,0.22885093,13755 -181346,COc1cccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)c1,0,0.3990378,5528 -181378,COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.19364338,16206 -181381,Cn1c(N2CCOCC2)c(C=O)c2ccccc21,0,0.5514115,2189 -181384,COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1,0,0.121364705,21267 -181406,CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1,0,0.53966546,2396 -181407,CN(C)/C=C/C(=O)c1ccc2noc(-c3cccc(F)c3)c2c1,0,0.77356476,375 -181429,Cn1c(-c2ccc(Cl)nc2)nc2cc(Cl)ccc21,0,0.6345817,1214 -181432,O=C(Nc1ccsc1C(=O)O)c1ccccc1Cl,0,0.1565167,18964 -181436,CCC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.2702675,11181 -181448,COc1ccc(CN2C(=O)CSCC2=O)cc1OC,0,0.2115559,14957 -181457,CC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.1981049,15890 -181476,O=C1CSCC(=O)N1Cc1ccc(Cl)cc1Cl,0,0.25485122,12068 -181504,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)c1,0,0.4046023,5358 -181507,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.13299164,20570 -181536,Cc1cc(Br)ccc1N=C1C(=O)Nc2ccccc21,0,0.77157944,383 -181539,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1C,0,0.28122464,10576 -181571,CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.2720976,11081 -181572,CC(C)CNC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.61508167,1419 -181574,COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1Cl,0,0.20592248,15358 -181595,Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCOc1ccccc1,0,0.3928498,5729 -181599,Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1,0,0.13183272,20651 -181613,Nc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.4318755,4605 -181616,CCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.1854993,16832 -181621,CC1=C(C(=O)OC(C)(C)C)C(c2cccc3ccccc23)NC(=O)N1,0,0.5571266,2105 -181624,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC#N)n1,1,0.2342696,13385 -181639,CCc1ccc(N(CC)C(=O)c2cn(C)c(=O)c3ccccc23)cc1,0,0.3416864,7652 -181645,COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)cc1,0,0.109777704,21902 -181665,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1ccc(F)c(F)c1,0,0.26481664,11499 -181667,CNc1nc(-c2c(C)[nH]c3ccc(OC)cc23)cs1,0,0.59819543,1615 -181680,CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1,0,0.5942452,1666 -181701,Cn1c(NCCO)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.1585385,18813 -181709,O=C1Nc2ccc(Br)cc2C(c2ccc(Cl)cc2)=NC1O,0,0.73433644,545 -181740,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.30827555,9161 -181776,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1,0,0.1873005,16706 -181778,Cc1ncsc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.28676736,10272 -181805,Nc1ccc(-c2nc3ncccc3o2)c(O)c1,0,0.44723448,4208 -181807,O=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1,0,0.27472562,10907 -181819,Cc1cccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,0,0.34372693,7547 -181824,CC(C)Oc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.16852349,18065 -181842,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(F)c3)C(c3cccs3)C2)cc1,0,0.46367696,3817 -181867,Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1,0,0.3776751,6273 -181885,CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.36639503,6711 -181886,CCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.33561823,7917 -181892,CC(C)OCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.10515396,22129 -181901,CC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.08230759,23018 -181925,COc1cc2c(cc1OC)CN(C(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2,0,0.4010342,5463 -181928,CCN(CC)c1ccc(NC(=O)c2cc3c(OC)cccc3[nH]2)cc1,0,0.7807732,342 -182012,COc1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.39882347,5540 -182023,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12,0,0.47672373,3538 -182046,Cc1cnc([N+](=O)[O-])n1CCOC(=O)c1cccc(F)c1,0,0.2428754,12848 -182054,COc1ccccc1Nc1c2c(nc3ccccc13)CCC2,1,0.75506926,448 -182059,CCOc1ccc(N(CC)C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.37988698,6202 -182064,Cc1cccc(OCC(=O)NCc2ccccc2)c1,0,0.2778164,10748 -182087,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.2839745,10440 -182100,CC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.12741971,20919 -182104,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cccs1)CC2,0,0.42063028,4910 -182123,Cc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1,0,0.47837687,3502 -182129,CC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.28405964,10435 -182132,COC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.54862255,2247 -182144,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.23294716,13474 -182151,CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.22261573,14195 -182161,CCN(CC)C(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.3590505,6965 -182166,CC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12,0,0.5654001,2010 -182204,COCCn1cc(C(=O)NCCN(C)C)c2c3ccccc3n(C)c2c1=O,0,0.25543922,12030 -182206,CCN(CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.33046734,8138 -182220,CCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.1397666,20083 -182233,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1[N+](=O)[O-],0,0.28038707,10621 -182239,CCOC(=O)c1cnc2cc(F)c(F)cc2c1N1CCOCC1,0,0.25434676,12099 -182248,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.3043235,9346 -182252,COc1ccc(OC)c(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.5528799,2165 -182257,CCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1,0,0.4721413,3636 -182258,COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1,0,0.339609,7733 -182266,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(C)cc1,0,0.44762707,4198 -182279,CCCCN(C)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.2068216,15293 -182282,CCc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.43317795,4564 -182283,COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)cc1,0,0.43918374,4406 -182294,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.12951879,20787 -182309,Fc1ccc(-c2csc(NC(=S)Nc3ccccc3)n2)cc1,0,0.46818212,3727 -182311,COCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C,0,0.13201489,20640 -182312,CCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1OC,0,0.3424681,7611 -182318,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccn2)cc1,0,0.742545,496 -182365,O=[N+]([O-])c1ccc(Cc2cncc(O)c2)cc1,0,0.17878981,17291 -182368,CN(CCO)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.17938535,17257 -182398,COc1cc(NC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)cc(OC)c1,0,0.187844,16662 -182402,CCN(CC)CCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.32711166,8279 -182403,COC(CNC(=O)CN1CCN(Cc2ccc(F)cc2Cl)C1=O)OC,0,0.13963662,20090 -182430,CCCCOc1ccc(C(=O)Oc2cccnc2)cc1,0,0.3071867,9212 -182436,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)N2,0,0.2675457,11325 -182463,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.14057572,20034 -182498,COc1cc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O,0,0.7449502,483 -182499,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccc(Br)c1,0,0.3550126,7096 -182505,O=C1CSC(=Nc2ccc(O)cc2)N1,0,0.33087218,8122 -182527,CN(Cc1ccccc1)C(=O)c1cccc(C(=O)N(C)Cc2ccccc2)c1,0,0.29321614,9905 -182529,COc1ccc(Br)cc1C1CC(=O)C(C)C(c2cc(Br)ccc2OC)N1,0,0.54615366,2288 -182532,CCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.2296622,13701 -182537,COc1cccc(-c2nn(C)c3sc(C(=O)NCCCN(C)Cc4ccccc4)cc23)c1,1,0.67100906,932 -182540,CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21,0,0.47396806,3591 -182542,COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1OC,0,0.31372628,8904 -182547,N#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.252006,12251 -182562,COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1,0,0.54500353,2304 -182569,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(C)CCC1=O,0,0.18508297,16868 -182571,COc1cc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)ccc1F,1,0.7997523,267 -182578,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1CCO,0,0.12268168,21199 -182580,O=C1CCN(Cc2ccccc2)CCN1CCO,0,0.1688531,18035 -182583,O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)c1cccc(F)c1,0,0.24160123,12939 -182585,CCCCCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1,0,0.21201678,14915 -182607,O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)c1ccccc1,0,0.23520166,13339 -182620,CC(C)CN1CCC(=O)N([C@H](COc2ccccc2)c2ccccc2)CC1,0,0.26156563,11666 -182626,COc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)ccc1F,0,0.47320664,3613 -182628,CCCN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.1885387,16600 -182635,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)SC1=S,0,0.46319497,3826 -182649,CC(C)C[C@@H](CSc1ccccc1)N1CCN(CC(C)C)CCC1=O,0,0.18653776,16761 -182655,N#Cc1cccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1,0,0.15802364,18845 -182660,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1,0,0.55137527,2192 -182663,Nc1ccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)cc1,1,0.7780891,356 -182669,COc1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1Cl,0,0.46645793,3766 -182676,CC(C)CN1CCC(=O)N(CCC#N)CC1,0,0.14389414,19811 -182682,Nc1nc2c(nc(SCc3ccccc3Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.4797328,3466 -182692,CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1,0,0.6092934,1481 -182698,CCOc1ccc2[nH]cc(-c3csc(N)n3)c2c1,0,0.56009877,2073 -182715,CCn1cc(C(=O)N(C)c2ccc(OC)cc2)c2cc(OC)c(OC)cc2c1=O,0,0.4858888,3349 -182718,COc1cc(C(=S)N2CCC(Cc3ccccc3)CC2)ccc1OCC(N)=O,0,0.12882477,20830 -182722,CCN(CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.1627177,18500 -182723,CC(C)c1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.35690272,7031 -182731,CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)SC1=S,0,0.5147462,2774 -182735,NS(=O)(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.22698046,13882 -182747,CCn1c(=O)c2cc(C(=O)N(C)CC(OC)OC)sc2c2ccccc21,0,0.38858995,5884 -182750,O=C(CNC(=O)c1ccco1)Nc1ccc(Cl)cc1,0,0.1370108,20307 -182756,COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1OC,0,0.52501976,2607 -182769,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.2174032,14552 -182773,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.46865475,3716 -182775,COc1ccccc1NC(=O)N1CCOCC1,0,0.1816938,17094 -182778,CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC(C)=O)c2)c1,0,0.43613023,4487 -182795,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc(F)cc2Cl)cc1OC,0,0.15754974,18877 -182805,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC(C)CC)cc1,0,0.2010251,15717 -182812,C/C(=N\NC(=O)CN1CCCCC1)c1ccccc1O,1,0.7375245,526 -182818,CCOCCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.6047108,1532 -182822,CCCCN(CC)C(=O)c1cc2cc3ccc(Cl)cc3nc2o1,0,0.40963513,5215 -182837,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)cc1,0,0.700563,743 -182840,CC(=O)N1c2ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc2CC1C,0,0.48498023,3369 -182894,O=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1,0,0.12624897,20988 -182895,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1O)C1=NS(=O)(=O)c2ccccc21,0,0.4821397,3416 -182898,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1OC,0,0.76837677,394 -182901,COc1ccc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])c1,0,0.1832514,17000 -182915,Cc1oc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2c1C(=O)O,0,0.38718104,5929 -182928,CCN(CC)CCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.17057046,17905 -182961,COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c(OC)c1,0,0.48383883,3388 -182969,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2,0,0.6879846,824 -182975,COC(=O)N(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1,0,0.29340088,9897 -183011,Cc1cc(C(=O)Nc2ccc(Br)cc2F)n(-c2ccccc2)n1,0,0.1618119,18573 -183017,COc1ccc(-c2c(C)nn3c(N4CCCCCC4)cc(C)nc23)cc1OC,0,0.656296,1049 -183021,COc1ccc(CCNC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC,0,0.34461045,7500 -183027,CCOc1ccc(NC(=O)CC(Cc2cc(C)cc(C)c2)C(=O)O)cc1,0,0.30364347,9383 -183031,CCC(C)NC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.23185688,13544 -183046,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccs3)C2)c1,0,0.37101817,6526 -183055,Cc1cc(C)n(C(=O)c2ccc(C)c(Br)c2)n1,0,0.30650517,9236 -183057,CC(=O)NN1C(=O)c2ccccc2NC1c1cccc([N+](=O)[O-])c1,0,0.41032705,5197 -183063,CC(C)OC(=O)c1cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1,0,0.10674814,22043 -183081,COc1c(C)cccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.28149974,10564 -183107,CN(C)N1C(N)=C(C#N)C(c2ccc(Cl)cc2)C2=C1CCCC2=O,0,0.51285243,2812 -183111,CC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.29452217,9845 -183113,Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccc(N(C)C)cc2)cc1,0,0.6504604,1094 -183123,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1CC2,0,0.3636687,6809 -183142,COc1ccc(CNC(=O)COc2ccc(OC)cc2)cc1,0,0.2647093,11501 -183143,O=C(O)c1cccc(N2C(=O)CSC2c2ccccc2)c1,0,0.10268154,22235 -183164,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)c1,0,0.10632012,22065 -183167,Cc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)c(C)c1,0,0.6354222,1204 -183194,Cc1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl,0,0.22535175,14002 -183203,OCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.4082062,5257 -183250,COCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.23267975,13494 -183258,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1,0,0.12319702,21161 -183264,CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN(C)C)ccc3n2)CC1,0,0.528294,2560 -183284,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.31906578,8636 -183314,CCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.53305703,2493 -183319,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.1627177,18501 -183322,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1,0,0.4979277,3107 -183328,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1,0,0.21439558,14755 -183331,CCOc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C#N,0,0.5928432,1685 -183344,COCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.39572504,5632 -183362,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.48196775,3419 -183371,COC(CNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1)OC,0,0.13367055,20523 -183377,Cc1ccc(N2C(=O)c3ccccc3C2=O)nc1,0,0.3854904,5988 -183381,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2F)NC(=O)N1,0,0.18449543,16904 -183413,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N(C)C)cc1,0,0.28390032,10444 -183414,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)C(c3cccs3)C2)c1,0,0.48409536,3383 -183422,C=CCn1c(Oc2ccc(C=O)cc2OCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.30869472,9140 -183426,COc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.24801202,12515 -183437,COc1cc(OC)cc(C(=O)NC2CCCCCCC2)c1,0,0.21277167,14869 -183438,COCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccccc2C#N)c1=O,0,0.1619328,18560 -183448,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,0,0.3618186,6882 -183459,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br,0,0.618629,1385 -183482,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1O,1,0.849552,153 -183483,CCc1cccc(C)c1Nc1nc2ccccc2n2cnnc12,0,0.32660097,8305 -183499,Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.18708494,16727 -183534,COCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(C)cc2)c(NC(C)=O)c1,0,0.30609635,9258 -183561,COc1ccc(Cl)cc1NC(=O)CCCC(=O)c1ccccc1,0,0.22516325,14018 -183562,CCOc1ccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)cc1,0,0.3142184,8883 -183568,O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)Nc1cc(F)ccc1F,0,0.2124912,14888 -183569,Cc1cccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)c1,0,0.23116933,13594 -183581,Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)ccc1Cl,0,0.24212454,12903 -183582,CC(=O)NCCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.3452599,7476 -183595,COc1cc(OC)cc(C(=O)NC(C)CNc2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.40054557,5480 -183598,CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)NC1=S,0,0.5640779,2031 -183599,CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.23519886,13340 -183612,COc1ccccc1CNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.33120856,8103 -183614,Cc1nc(C(N)=O)c(N)n1CCc1ccccc1,0,0.34001958,7714 -183616,Cc1ccc(CN2CCCN(Cc3c(C)cc(C)cc3C)S2(=O)=O)cc1,0,0.32841036,8216 -183626,Cc1cc(C(=O)Nc2ccc(F)cc2F)on1,0,0.21959199,14390 -183648,Cc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1,0,0.17280784,17715 -183678,COc1ccc(Cl)cc1S(=O)(=O)Nc1noc2ccccc12,0,0.5018455,3019 -183689,CC(C)N1C(=O)CCC1C(=O)NCc1ccc(F)cc1Cl,0,0.094150774,22581 -183708,COc1ccc(CCNC(=O)CC(c2ccccc2)c2cc(C)ccc2O)cc1OC,0,0.4209156,4901 -183743,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.17201625,17776 -183748,C=Cc1ccc(COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)cc1,0,0.5921551,1689 -183754,COC(=O)c1ccc(OC)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1,0,0.19602424,16028 -183760,Cc1cc(C)c(S(=O)(=O)NCCc2ccncc2)c(C)c1,0,0.25087672,12338 -183769,Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br,0,0.30901486,9122 -183770,Fc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.22695448,13888 -183787,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br,0,0.39327052,5713 -183808,C=CCSc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.26376823,11563 -183816,COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl,1,0.18411207,16931 -183845,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2C)cc1,0,0.30713323,9214 -183848,Cc1ccc(NC(=O)NCc2cccn2C)cc1C,0,0.23315549,13456 -183849,O=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCCc1ccccc1,0,0.11769565,21474 -183872,COc1ccccc1-c1c(C)nn2c(N3CCOCC3)cc(C)nc12,0,0.5885875,1721 -183881,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCC(OC)OC)cc21,0,0.39707035,5596 -183891,C=CCSc1ncccc1C(=O)NCCc1ccccc1,0,0.18536343,16850 -183893,CCOc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1,0,0.22128719,14277 -183896,CCOC(=O)CSc1nc2ccccc2n2c(C)nnc12,0,0.22897282,13748 -183901,COc1ccccc1N1C(=O)N(CC(=O)C(C)(C)C)c2ccccc2S1(=O)=O,0,0.27716306,10778 -183906,Cc1ccc2nc(Nc3ccc(F)cc3)c3nncn3c2c1,0,0.41377154,5099 -183912,CC(=O)Nc1ccc(/C=C2\CCc3ccccc3C2=O)cc1,0,0.78939116,297 -183916,Cc1ccc(CNC(=O)c2nccnc2C(=O)O)cc1,0,0.10083977,22304 -183917,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccc(Cl)cc1,0,0.17823304,17348 -183923,Cc1cccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)n1,0,0.22383758,14107 -183944,COc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.14500877,19736 -183948,CCOC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.23520912,13338 -183958,CC1(C)OC(C)(C)/C(=C\c2ccccc2[N+](=O)[O-])C1=O,0,0.5360014,2452 -183970,COC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.16620617,18237 -183980,Cc1ccc(C23CC4CC(CC(C(=O)NCC(=O)O)(C4)C2)C3)cc1,0,0.14686805,19613 -184015,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(Cl)c(Cl)c1,0,0.22372234,14113 -184016,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)(C)C)CC2,0,0.37430006,6399 -184018,COCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.31139672,9015 -184019,CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O,0,0.49669528,3132 -184020,CCCNC(=O)c1ccc(COc2ccc(CCC)cc2OC)o1,0,0.1760762,17498 -184034,COCCNS(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CC(C)(C)C3,0,0.16560654,18284 -184038,COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1,0,0.5587612,2087 -184056,C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.59831375,1613 -184119,COc1ccccc1CNc1ccc(Br)cn1,0,0.39004877,5817 -184130,CC(=O)c1cccc(NC(=O)CC(C)n2ccnc2)c1,0,0.15113348,19346 -184132,Cc1ccccc1C(=O)N/N=C/c1cccc2ccccc12,0,0.76305044,415 -184136,COc1ccccc1N=Nc1c(C)[nH][nH]c1=O,0,0.3926504,5735 -184140,Cc1cc(C(=O)Nc2ccc(Cl)cc2)on1,0,0.287169,10246 -184151,COP(=O)(OC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1,0,0.23283096,13483 -184152,O=C1CSC(c2cccc(F)c2)N1c1ccccc1,0,0.2973667,9699 -184154,CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O,0,0.45114595,4093 -184159,Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.45077145,4107 -184183,COc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1OC,0,0.19109425,16409 -184188,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O,0,0.09379434,22597 -184191,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1,0,0.06814127,23381 -184236,CC(=O)c1ccc(NC(=O)c2cc(C)no2)cc1,0,0.2340044,13402 -184242,COCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.15907723,18774 -184248,CCOCCCNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.13001777,20752 -184257,Cc1ccc(S(=O)(=O)N2CCc3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1,0,0.77018625,386 -184259,CCOC(=O)C1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.08532602,22932 -184261,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.18941121,16541 -184278,CC(C)NC(=O)CCc1nc2cccnc2n1-c1ccccc1,0,0.30380335,9375 -184281,COc1ccc(CCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.13043046,20741 -184286,Cc1cc(N(C)Cc2ccccc2)nc2cc(O)ccc12,0,0.6204858,1360 -184311,COc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c2ccccc12,0,0.33314836,8032 -184330,COc1cccc(OCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.47424763,3583 -184332,COc1cc(C(=O)NCCOc2ccccc2C)cc(OC)c1OC,0,0.48628393,3340 -184335,COc1ccccc1OCCNC(=O)c1ccc(Br)cc1,0,0.2902808,10081 -184349,O=C(O)c1ccc(N/N=C/c2cccc(C(F)(F)F)c2)cc1,0,0.44047686,4372 -184351,CC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1,0,0.22366525,14119 -184367,O=C(CCc1ccccc1)Nc1cccnc1,0,0.23318073,13453 -184377,CCCCN(CC)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.48109207,3433 -184383,Cc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.17822659,17350 -184393,O=C(/C=C/c1ccccc1)N1CCOCC1,0,0.50502324,2958 -184401,O=C(O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.19854641,15867 -184417,Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)O)cc1,0,0.14887698,19484 -184420,Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.6172066,1397 -184430,CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3OC)c2c1C,0,0.5520235,2178 -184441,COc1ccccc1CNC(=O)CCc1cn(C)c2ccccc12,0,0.22465609,14051 -184443,CCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.2374117,13192 -184451,CC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.16193533,18559 -184487,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(Cl)s1,0,0.38940725,5850 -184512,Cc1cccc(C)c1N1C(=O)CN(Cc2ccccc2)C1=S,0,0.28414592,10430 -184513,CC1CC(C)CN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)C1,0,0.11405848,21683 -184533,O=c1[nH]n(-c2ccccc2Cl)c(=O)c2ccccc12,0,0.51350445,2799 -184559,COc1ccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)cc1,0,0.45973772,3898 -184578,COc1ccccc1NC(=O)CC(=O)c1cccc([N+](=O)[O-])c1,0,0.19993924,15788 -184586,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.33236256,8062 -184604,COc1ccccc1/C=N/NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.477767,3514 -184613,N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O,0,0.63015944,1260 -184614,Cc1cc(C)c2c(C(C)(C)C)nn(-c3ccccc3)c2n1,0,0.47667658,3539 -184639,COc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1,0,0.37361068,6428 -184655,CC(C)OCCCNC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.37661982,6309 -184659,CCC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.11827367,21447 -184683,CC(CCc1ccccc1)NC(=O)CCc1cn(C)c2ccccc12,0,0.20335089,15533 -184694,Cc1ccc(C2=NN(CC(=O)NCCN(CC(C)C)CC(C)C)C(=O)CC2)cc1,0,0.1028015,22224 -184708,Cc1cccc2c1cnn2C(=O)Nc1ccc(Br)cc1F,0,0.38830644,5895 -184718,Cn1cc(CCC(=O)NCc2cccc(Cl)c2)c2ccccc21,0,0.27113828,11134 -184727,Cc1cccc(-n2nc3c(c2NC(=O)CCCl)CSC3)c1,0,0.70378953,722 -184730,CCCN(CCC)C(=O)c1oc2ccccc2c1NC(=O)Cc1cccc(OC)c1,0,0.3272788,8265 -184737,COCCCNC(=O)c1ccc(CSCc2ccc(C)cc2)o1,0,0.25803053,11868 -184748,O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O,0,0.52190655,2659 -184751,COC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.12289903,21186 -184761,CCCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2C,0,0.25147203,12286 -184768,CN1C(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(C)C1=O,0,0.15558375,19042 -184786,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC2)c1,0,0.11289553,21744 -184793,COC(=O)CNC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12,0,0.19009407,16497 -184812,COCCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.38934112,5853 -184834,O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1,0,0.45980954,3896 -184845,COc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.4275657,4724 -184851,CCc1ccc(/C=C2/C(=O)NC(=O)N2C(C)=O)cc1,0,0.53386974,2478 -184858,COCCNC(=O)c1ccc(CSCc2cccc(Cl)c2)o1,0,0.25742152,11914 -184861,Cc1ccccc1NC(=O)CCCC(=O)c1ccccc1,0,0.1548195,19100 -184879,O=c1c2ccccc2ncn1/N=C/c1ccccc1,0,0.523047,2636 -184891,O=C(Nc1ccccc1F)n1ncc2cc(Cl)ccc21,0,0.36308756,6827 -184892,CCOc1ccccc1NC(=O)n1ncc2c(C)cccc21,0,0.3517617,7213 -184897,CC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.16240856,18526 -184900,O=C1CSC(c2ccc(F)c(F)c2)N1c1ccccc1F,0,0.1915425,16376 -184905,COCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.106517546,22054 -184907,COc1cccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c1,0,0.2598429,11756 -184930,COc1ccc(Br)cc1C(=O)N/N=C/c1cccnc1,0,0.47937378,3475 -184939,COc1cc(/C=N/NS(=O)(=O)c2ccccc2)c(OC)c(OC)c1,0,0.435049,4515 -184968,CSc1ncc(C(=O)Nc2ccc(C)cc2C)c(C)n1,0,0.44331366,4300 -184971,CCOc1ccccc1CNC(=O)CCc1cn(CC)c2ccccc12,0,0.3061846,9250 -184989,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(C)cc1,0,0.34090796,7682 -184995,CCN(CC)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.42786473,4714 -185005,Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1,0,0.28539142,10351 -185023,FC(F)(F)c1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1,0,0.46733496,3748 -185041,COC(=O)c1ccc(OC)c(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1,0,0.17033476,17922 -185046,CCOC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)Oc2ccccc21,0,0.701078,739 -185049,COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3C)C2=S)cc1OC,0,0.3698596,6583 -185057,Cc1ccc(NC(=O)n2ncc3c(C)cccc32)c(C)c1,0,0.38606724,5965 -185066,Cc1nc(CC(=O)Nc2nccs2)cs1,0,0.2669068,11365 -185067,COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2c(F)cccc2Cl)cc1,0,0.5579853,2096 -185069,CCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.15283012,19249 -185074,CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1,0,0.13933519,20119 -185077,COc1ccc(C(=O)CCc2ccccc2)cc1,0,0.2966377,9740 -185083,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.22768568,13839 -185087,COP(=O)(CN(Cc1ccccc1Cl)C(=S)Nc1ccccc1C)OC,0,0.37134087,6512 -185096,Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.11801893,21459 -185118,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl,0,0.19090565,16427 -185123,COc1ccc(CCNC(=O)c2ccc(Br)cc2)cc1,0,0.325319,8353 -185125,C=CCn1c(/N=C/c2ccc(OC)cc2)nc2ccccc21,0,0.5974031,1627 -185127,CC(=O)n1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21,0,0.8996293,64 -185129,CC(C)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.48107553,3434 -185155,O=C(Nc1ccccc1Cl)C1Cc2ccccc2O/C1=N\O,0,0.46065485,3872 -185161,OCCCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.38880453,5879 -185163,CC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1,0,0.16637652,18222 -185164,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC,0,0.69716895,770 -185195,O=[N+]([O-])c1cccnc1Sc1ccc(Cl)cc1,0,0.49528497,3156 -185200,NC(=O)NC(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1,0,0.1779121,17372 -185213,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.33147213,8097 -185215,CC1CN(C(=O)COC(=O)c2ccccc2O)CC(C)O1,0,0.20076974,15738 -185236,NC1=NC(=O)C(Cc2ccc(OC(F)(F)F)cc2)S1,0,0.22627431,13937 -185254,CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1cccs1,0,0.39386222,5696 -185287,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F,0,0.19798388,15898 -185290,Cn1c(N)c(C(C[N+](=O)[O-])c2c(F)cccc2Cl)c(=O)n(C)c1=O,1,0.091550134,22700 -185293,Cc1ccc(SCC(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.26021022,11739 -185297,FC(F)(F)c1cnc2c(c1)[nH]c(=S)n2-c1ccc(Cl)cc1,0,0.22943415,13711 -185316,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,0,0.7379235,524 -185318,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.43464848,4529 -185320,Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(-c2ccccc2)o1,0,0.52818304,2562 -185325,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.29394233,9878 -185336,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1,0,0.2831711,10476 -185348,COc1cc(C(=O)Nc2ccccc2N2CCCCC2)cc(OC)c1OC,0,0.5312557,2514 -185385,CCOc1ccccc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.26089248,11697 -185390,O=C(NC1CN2CCC1CC2)c1cccc(Cl)c1,0,0.2573565,11919 -185391,Nc1ccccc1C(O)(Cc1ccccc1)c1ccccc1,0,0.37733805,6284 -185397,Clc1ccc(NCc2cccnc2)c(Cl)c1,0,0.26401737,11545 -185416,COc1cc2c(cc1OC)C(c1ccccc1)NCC2,0,0.4721322,3637 -185431,Cc1cc(C)c(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1C,0,0.167679,18129 -185432,O=C(NNC(=S)NC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.2548221,12071 -185444,O=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1,0,0.14694884,19607 -185452,O=C(Nc1ccc(F)cc1)c1cccnc1Oc1ccccc1,0,0.41798177,4990 -185489,CC(C)CN(CC(C)C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.25910425,11801 -185493,CCN(CC)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.11286793,21746 -185499,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,0,0.16025634,18695 -185532,CCC(=NCCc1ccc(OC)c(OC)c1)c1ccccc1O,0,0.42342252,4827 -185547,COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.1772134,17413 -185597,CN(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1,0,0.27304012,11029 -185611,Fc1ccccc1NC(=S)Nc1ccccc1F,0,0.35980514,6947 -185627,CCCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CCC3,0,0.17580257,17517 -185668,Cc1cc(N2CCN(CC(O)C(F)(F)F)CC2)c2ccccc2n1,0,0.32817066,8229 -185672,O=C1c2ccccc2C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN12,0,0.6540306,1065 -185675,Cn1c(O)c(C=Nc2ccccc2)c(=O)n(C)c1=O,0,0.14971128,19438 -185696,Cc1sc2ncnc(NCC(O)c3ccccc3)c2c1C,0,0.54627097,2287 -185697,CSc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)NN)c1,0,0.25834227,11853 -185700,Oc1ccc(-n2nnnc2SCc2c(F)cccc2Cl)cc1,0,0.1836528,16966 -185701,COc1ccc(CC(=O)NC2CC2)cc1OC,0,0.21490712,14717 -185705,CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1)c1ccccc1,0,0.13517942,20426 -185761,CC(=O)NNS(=O)(=O)c1scc(S(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.35548985,7077 -185764,CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S,0,0.19001739,16503 -185767,Cc1cc(NCc2cccnc2)nc(N)n1,0,0.29268083,9942 -185782,O=C(NCCc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.334734,7958 -185791,CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1,0,0.12717967,20930 -185795,O=C1CSC(=S)N1c1cccc(Br)c1,0,0.17093936,17867 -185838,CSc1n[nH]c(N)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.3188318,8651 -185850,CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3,0,0.37002024,6576 -185851,COc1cc2c(cc1OC)CN(C(=O)Cc1c(F)cccc1Cl)CC2,0,0.38603532,5967 -185856,NC(=O)NC(CC(=O)Nc1cccnc1)c1cccc(Br)c1,0,0.15333436,19213 -185861,Fc1ccc2nc(C(F)(F)F)cc(N3CCOCC3)c2c1,0,0.5197546,2694 -185873,O=C(Nc1ccc(F)cc1)Nc1cccnc1,0,0.24725422,12567 -185893,COc1cc2c(cc1OC)CN(S(=O)(=O)/C=C/c1ccccc1)CC2,0,0.53381735,2481 -185902,Cc1cc(NC(=O)Cc2cc(F)cc(F)c2)no1,0,0.20344196,15525 -185907,O=C1CN(C(=O)/C=C/c2ccc(Br)cc2)CCN1,0,0.3841095,6046 -185913,CC(C)(C)c1cc2ncnc(N3CCCCC3)c2s1,0,0.24746105,12552 -185915,Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1C,0,0.123783536,21122 -185933,COc1ccc(/C=N/OCc2ccccc2C#N)c(OC)c1,0,0.5044195,2967 -185947,Fc1ccc(Cn2nnc(-c3ccc(Cl)cc3)n2)cc1,0,0.24770536,12535 -185965,CC1(C)CC(=O)N(c2cccc(Cl)c2)C(=O)C1,0,0.09648147,22502 -185977,COc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.23168385,13565 -185984,O=C(NCC1CC1)c1ccccc1Cl,0,0.24111497,12971 -185990,COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1,0,0.3878785,5909 -185991,O=C(NN(c1ccccc1)c1ccccc1)c1ccccc1F,0,0.44567907,4233 -185998,O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1,0,0.49392158,3183 -186011,O=C1CNC(=S)N1Cc1cccc(Cl)c1,0,0.24429026,12756 -186013,NNC(=O)C1c2ccccc2Oc2ccccc21,0,0.43332702,4559 -186033,O=C(CSc1n[nH]c(=O)n1-c1ccccc1)N1CCOCC1,0,0.08832228,22835 -186080,CCN(CC)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.56419426,2030 -186096,COc1ccc(COc2cccc3ccc(C)nc23)cc1F,0,0.6245843,1311 -186105,Cc1ccc(S(=O)(=O)NC(=O)N(CCC#N)Cc2ccccc2)cc1,0,0.1714653,17819 -186124,O=C(O)COCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.11019811,21890 -186134,COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c(OC)c1OC,0,0.4526337,4043 -186157,COc1cccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)c1,0,0.40885505,5239 -186168,Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1,0,0.2611745,11680 -186173,O=C(NCC1CC1)Nc1ccccc1,0,0.22830558,13795 -186189,S=C(NCCNC(=S)Nc1ccccc1Cl)Nc1ccccc1Cl,0,0.530413,2530 -186206,O=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.26746783,11332 -186207,Fc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1,0,0.39340472,5709 -186212,Cc1ccc(NC2=NCCCS2)cc1Cl,0,0.2967844,9732 -186252,Cn1ncc(Br)c1NC(=O)c1cc(Cl)cc(Cl)c1,0,0.44041008,4375 -186253,O=C(c1ccc(OC(F)(F)F)cc1)c1ncc[nH]1,0,0.32403797,8410 -186263,Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)on1,0,0.2734962,10995 -186267,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.40503484,5341 -186280,Cc1ccc(CNC(=O)Nc2ccc(F)cc2F)n1C,0,0.1189603,21408 -186312,COc1cccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.330416,8142 -186325,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.13886346,20163 -186331,COc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.44866505,4174 -186341,COc1ccc(C(CNC(=O)Cc2ccccc2)N2CCCCC2)cc1,0,0.3444768,7512 -186359,O=C(O)C1CCCN1C1=NS(=O)(=O)c2ccccc21,0,0.19215038,16334 -186397,Cc1ccc(/C=N/Nc2ccccn2)s1,0,0.6385739,1186 -186399,COc1ccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c(OC)c1,0,0.3972099,5589 -186409,O=C(NCCCn1ccnc1)c1cc(Br)c(Br)s1,0,0.27585512,10845 -186411,COc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.15112294,19347 -186419,CCN1C(=O)C(=O)N(Cc2ccc(OC)c(F)c2)C1=O,0,0.34032443,7701 -186427,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)c2ccccc2)C1=O,0,0.25418556,12112 -186482,O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccc1Cl,0,0.4808117,3440 -186498,Cc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1C,0,0.12200601,21235 -186509,CSc1ncccc1C(=O)NC(C)CCc1ccccc1,0,0.18286921,17018 -186523,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.23915918,13086 -186527,COc1cc(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.43299028,4571 -186545,Oc1ccccc1OCC(O)c1ccccc1,0,0.5312908,2513 -186551,COc1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cn1,0,0.29905194,9614 -186556,COc1ccc(C(=O)Nc2cc(C)nn2-c2ccc(C)cc2)cc1,0,0.33970547,7730 -186557,NC(=O)c1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.3039798,9369 -186570,COC(=O)c1cc(-c2ccc(OC)cc2F)nc2nc(SC)[nH]c(=O)c12,0,0.50699395,2929 -186572,CC(Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1,0,0.5087225,2898 -186584,OC(COC(c1ccccc1)c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.36377394,6801 -186596,Nc1ccc(SCc2cccnc2)cc1,0,0.16204482,18549 -186618,CCc1nnc(NC(=O)CCc2ccccc2OC)s1,0,0.1960341,16027 -186622,COc1ccc(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.16911452,18010 -186635,CC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1,0,0.6368201,1196 -186637,COc1cc(CCC(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.20135301,15695 -186641,COc1cccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1OC,0,0.44244853,4318 -186658,COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.1507052,19369 -186663,O=C(COc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21,0,0.1501306,19414 -186670,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1,0,0.6943476,786 -186672,CCOC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.061270457,23528 -186684,CSc1ccc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCCO3)cc1,0,0.3159794,8790 -186686,CCn1cc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c(=O)c2ccc(C)nc21,0,0.38485405,6020 -186703,CC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.12313896,21168 -186705,O=C(N/N=C/c1cccnc1)c1ccccc1Cl,0,0.3757667,6340 -186734,Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1,1,0.22573286,13978 -186753,COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)c1,0,0.13785732,20237 -186780,NC(=O)c1ccccc1OCc1cccc2ccccc12,0,0.43685234,4474 -186788,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1,0,0.122984886,21178 -186794,Cc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1,0,0.3051583,9306 -186810,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCC1,0,0.100137845,22341 -186821,CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CCCCC1,0,0.21229088,14900 -186838,COc1ccc(-c2csc3ncnc(N4CCN(CCO)CC4)c23)cc1,0,0.39519387,5652 -186847,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.23488937,13353 -186861,COc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(C)cc1,0,0.38599667,5968 -186870,CC(C)CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.28652993,10285 -186880,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC,0,0.85904336,118 -186901,O=C(N/N=C/c1cccnc1)c1ccc(F)cc1,0,0.45463818,4001 -186903,C/C(=N\NC(=O)CNC(=O)c1cccnc1)c1cccc(O)c1,0,0.20219648,15630 -186906,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1C,0,0.2977708,9678 -186913,CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1,0,0.23702551,13214 -186916,COC(=O)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1,0,0.10084382,22303 -186917,N#CCCN=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.32448906,8390 -186920,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCCC3CCCCC32)c1,0,0.2738011,10967 -186935,O=C(O)c1cc2c(cc1NC(=O)c1ccccc1OC(F)F)OCCCO2,0,0.17689435,17438 -186971,Cc1occc1C(=O)/C(C#N)=C/c1ccc(O)c(Br)c1,0,0.7002955,746 -186981,CCN1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1,0,0.19781198,15915 -186995,Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c1C,0,0.20475245,15454 -187006,CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.5503345,2211 -187013,Cc1cc([N+](=O)[O-])ccc1NC(=O)OC1CCCCC1,0,0.2397542,13047 -187033,COc1cccc(CC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.27831954,10720 -187035,COc1cc(C(=O)NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])cc1OC,0,0.32143658,8524 -187048,COc1ccccc1NC(=O)OC(C)c1ccc(Cl)cc1,0,0.39462855,5677 -187051,O=C1Nc2ccccc2C1=Nc1cccc([N+](=O)[O-])c1,0,0.7114848,681 -187052,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC)c1,0,0.6878315,825 -187053,CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,0,0.13155627,20663 -187062,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.13320635,20555 -187076,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1,0,0.085469134,22927 -187090,N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.32292283,8462 -187097,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.33623055,7890 -187107,CC1CCCN(C(=O)CSc2ncccn2)C1,0,0.10115687,22288 -187109,COC(=O)CCCN=C1SCCN1Cc1ccccc1,0,0.17054209,17908 -187111,COc1ccc(NC(=O)c2cc(C)no2)cc1Cl,0,0.25018176,12375 -187119,COCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,0,0.27550834,10866 -187124,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1,0,0.13213478,20632 -187141,CC(C)(CNC(=O)c1ccccc1NS(C)(=O)=O)N1CCCCC1,0,0.15490498,19094 -187148,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1,0,0.18775925,16672 -187157,COc1ccc(C(OCC(O)CN(C)C2CCCCC2)c2ccc(OC)cc2)cc1,0,0.3333393,8022 -187158,COC(=O)C(Cc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12,0,0.25551423,12023 -187182,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCC(F)(F)F,0,0.11763129,21480 -187195,CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.14276505,19891 -187200,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2F)c1C,0,0.423835,4815 -187202,O=C(O)c1nn(CCOc2c(Cl)cccc2Cl)c(=O)c2ccccc12,0,0.25183627,12268 -187208,COc1ccc(C)cc1CN1C(=O)c2ccccc2C1=O,0,0.3373106,7843 -187214,COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1O,1,0.82134134,211 -187231,N#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.102718666,22230 -187241,Cc1cccc(C)c1NC(=S)N1CCCCCC1,0,0.26106328,11687 -187259,OC(CNCC1COc2ccccc2O1)COc1ccccc1F,0,0.3730519,6447 -187275,OC(CN1CCN(c2ccccc2Cl)CC1)c1ccccc1,1,0.32698205,8288 -187287,CCc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1,0,0.4059243,5315 -187299,CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCCCCC1,0,0.14947712,19455 -187300,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)Nc1nncs1,0,0.21685897,14585 -187325,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,0,0.31820577,8681 -187330,CC(NC(=O)c1ccc(F)cc1Cl)C1CC2CCC1C2,0,0.18479314,16884 -187338,CCN(CC)P(=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.5622738,2040 -187348,COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1OC,0,0.73651767,531 -187374,COc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.22406873,14091 -187379,COc1ccc(C(=O)NNC(=O)CCc2ccccc2OC)cc1,0,0.22705556,13876 -187380,Cc1ccc(NC(=O)CCOc2ccccc2C)cc1C,0,0.21762832,14534 -187398,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1,0,0.24677335,12599 -187418,COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.22751941,13847 -187419,Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.16370843,18425 -187443,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.26427072,11528 -187462,Cc1cccc(N2CCN(C(=O)NC(C)c3ccc(F)c(F)c3)CC2)c1C,0,0.24441767,12751 -187464,CCCCc1ccc(NC2=NCCCS2)cc1,0,0.290344,10074 -187496,O=C(CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.17608222,17497 -187499,COc1ccccc1NCC(=O)c1ccc(Cl)cc1,0,0.3580603,6998 -187500,COc1ccccc1-n1cnnc1SCC(=O)N1CCOCC1,0,0.11836053,21443 -187501,O=C(O)c1nc(NCCc2ccccc2)ncc1Cl,0,0.19251919,16303 -187527,COc1ccc(CCN(C)C(=S)Nc2cccc(C)c2)cc1OC,0,0.38557103,5982 -187543,COc1cc(-c2nnc3n2CCCCC3)cc(OC)c1OC,0,0.16578749,18275 -187560,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(C#N)cc2)c1,0,0.20073174,15743 -187564,Cc1cc(=O)cc(C)n1-c1ccc(Cl)c(Cl)c1,0,0.40566543,5323 -187581,O=C(NC1CCSc2ccccc21)c1cccc(OC(F)F)c1,0,0.25419655,12110 -187609,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.119841225,21357 -187617,COc1ccc(OC)c(CN2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)c1,0,0.55364835,2150 -187619,CC(=O)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1,0,0.2931272,9911 -187635,O=C(Nn1cnnc1)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,0,0.21235266,14893 -187639,CCN(CC)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1,0,0.32864788,8209 -187650,COc1cc(CC(=O)OCC(=O)N2C(C)CCCC2C)cc(OC)c1OC,0,0.14787564,19554 -187651,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCC)n2CCCC)cc1,0,0.39664808,5607 -187679,CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1,0,0.15612382,18999 -187681,O=C(NCCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.2805104,10612 -187695,CCc1nnc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)s1,0,0.19838853,15877 -187698,CC(=O)c1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1,0,0.25257835,12217 -187714,CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br,1,0.25689936,11941 -187724,O=[N+]([O-])c1ncccc1OCc1ccc(-c2ccccc2)cc1,0,0.5254274,2595 -187732,O=C(O)c1ccc(-n2nncc2-c2ccccc2)cc1,0,0.1977956,15917 -187745,Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.13641872,20350 -187760,Cc1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.19886026,15842 -187780,COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2c(F)cccc2F)cc1,0,0.38945773,5846 -187781,CC1CCC2CCCCC2N1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.35182413,7212 -187804,CC(Cc1ccco1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.0967715,22491 -187824,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.043020975,23712 -187852,CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1,0,0.12020179,21337 -187867,CSc1cccc(NC(=O)c2cccc3cccnc23)c1,0,0.5485888,2249 -187869,Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1,0,0.33949494,7745 -187872,CN(C(=O)Nc1ccccc1)C1CCCc2ccccc21,0,0.20258561,15601 -187932,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1F,0,0.3177882,8700 -187941,Cc1ccc(C)c(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.3214466,8522 -187956,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2ccc(F)cc2)cc1,0,0.32831973,8222 -187968,O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1,0,0.34739587,7370 -187972,CN(Cc1ccccc1F)c1nc(-c2cccnc2)nc2ccccc12,0,0.5193234,2703 -187983,Cc1cc(C)cc(NC(=O)CCn2ccnc2)c1,0,0.19798556,15897 -187992,CCC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.1743296,17622 -187996,Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.105217636,22124 -188004,CN(C)C1(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCCCC1,0,0.14966865,19441 -188005,COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.17823859,17346 -188070,CC1CCN(C(=O)COC(=O)Cc2ccc(Br)cc2)CC1,0,0.1296235,20775 -188091,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1,0,0.17080536,17883 -188101,O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.1329499,20574 -188108,O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1,0,0.49432334,3179 -188112,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl,0,0.3045355,9336 -188117,COc1ccc(C(=O)CSc2nccn2C)cc1,0,0.23314647,13457 -188137,CC(C)N(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)C(C)C,0,0.15110794,19349 -188149,CC1(C)CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c2cc(C#N)ccc2O1,0,0.13867444,20173 -188157,CC(C)(C#N)Cc1cc(CC(C)(C)C#N)cc(C(C)(C)C)c1,0,0.3209007,8556 -188172,CC(C)Cc1cc(C(F)(F)F)ccc1S(N)(=O)=O,0,0.19147451,16381 -188173,NP(=O)(OCCCc1ccccc1)Oc1ccccc1Cl,0,0.3703884,6554 -188196,CC(=O)CCCC(NS(=O)(=O)CCC(Cl)(Cl)Cl)c1ccccc1,0,0.27156073,11107 -188213,CC(C)(C)SC(=O)CC1NS(=O)(=O)OCC1Cc1ccccc1,0,0.14928128,19467 -188218,COc1ccc2c(c1)C(NS(=O)(=O)OCC(Cl)(Cl)Cl)CCC2,0,0.233653,13425 -188233,O=S(=O)(c1ccccc1F)N1CCN(CCc2ccccc2)CC1,0,0.16463423,18353 -188248,COCc1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)oc2ccccc12,0,0.38882425,5877 -188266,O=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1,0,0.5650178,2014 -188269,CCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2F)c1C,1,0.45107764,4094 -188272,Oc1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2,0,0.345113,7484 -188305,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.13201459,20641 -188313,CC1(C)NS(=O)(=O)Oc2ccccc21,0,0.27979732,10649 -188326,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1,0,0.26190308,11650 -188338,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCNC(=O)c1ccco1,0,0.20545247,15390 -188358,Cc1ccc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.19480608,16124 -188376,CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1,0,0.12945387,20791 -188381,CCCCC(CC)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.10369942,22197 -188382,CC(=O)Nc1ccc(NC(=O)C(C)NC(C)c2cccc3ccccc23)cc1,0,0.3267956,8297 -188386,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3F)c2cc1Cl,0,0.51092124,2856 -188396,CN(Cc1ccccc1F)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.23010156,13677 -188405,CCOc1ccccc1/C=N/Nc1ccc(Cl)nn1,0,0.52589595,2592 -188408,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(OC)c1,0,0.19245015,16309 -188409,COc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.08539076,22929 -188423,COc1cc(OC)cc(C(=O)NCC(=O)NC(C)CCc2ccccc2)c1,0,0.11830142,21445 -188444,C=CCn1c(=O)c2ccccc2n2c(SCC(C)=O)nnc12,0,0.18387224,16949 -188454,CCOC(=O)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.17456098,17603 -188459,CCCOc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.23080559,13619 -188487,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1,0,0.19162919,16369 -188493,Cc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1,0,0.12926127,20799 -188497,O=C(O)/C(=C\c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1,0,0.6963383,774 -188508,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.3785156,6241 -188516,CC(=O)NC(CC(=O)OCC(=O)N1CCc2ccccc21)c1ccccc1,0,0.086801805,22881 -188517,CCCCn1c(-c2ccc(Br)cc2F)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.2999288,9572 -188540,COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1,0,0.2197767,14381 -188554,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1,0,0.33498344,7945 -188556,O=C(Nc1nc2ccccc2[nH]1)c1cc(F)cc(F)c1,0,0.64761484,1109 -188558,CN(C)S(=O)(=O)c1ccc(C(=O)OCCc2ccccc2)cc1,0,0.22562844,13984 -188574,CC(=O)NCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.27917638,10672 -188576,O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1,0,0.13967149,20086 -188603,COc1ccc(C(C)=O)cc1COC(=O)c1cc(=O)c2ccccc2o1,0,0.16195305,18558 -188630,CCc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1,0,0.21931437,14411 -188660,O=C(O)c1ccccc1NC(=O)c1ccccc1Nc1ccccc1,0,0.23635314,13262 -188661,CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21,0,0.6040267,1547 -188669,CCOc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OCC,0,0.076365784,23196 -188671,CN(C)C(CNC1CC(C)(C)NC(C)(C)C1)c1cccc(F)c1,0,0.28535685,10353 -188673,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2F)cc1,0,0.13027191,20747 -188678,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1F,0,0.3087773,9134 -188688,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24315062,12831 -188690,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)c(F)c2F)c1C,0,0.37441286,6395 -188711,COc1ccc2ccc(O)c(CN(C)CC(=O)Nc3ccccc3C(F)(F)F)c2c1,0,0.62042964,1364 -188715,CNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.20352162,15521 -188721,C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)C1CC1c1ccccc1,0,0.1674896,18151 -188754,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1F,0,0.31819448,8682 -188757,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.19648246,16002 -188764,COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2,0,0.24866346,12480 -188771,Cc1c(C)n(-c2ccc(Cl)cc2)c2ncnc(N)c12,0,0.6076397,1499 -188774,COc1ccccc1CNC(=O)c1ccc2ccccc2n1,0,0.34943134,7300 -188779,Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1-c1ccccc1,0,0.65652686,1046 -188792,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)o1,0,0.19870324,15851 -188800,CCCCN(C(=O)c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.102055125,22257 -188806,COc1ccc(N2C(=O)NC(=O)C2=O)cc1,0,0.4185248,4973 -188812,Cn1ccnc1C(OC(=O)c1ccccc1)C(F)(F)F,0,0.25631174,11982 -188818,COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1,1,0.57917494,1859 -188820,O=C(NC1CCCc2ccccc21)c1cc(Cl)ccn1,0,0.3766936,6307 -188832,CCCCOc1ccc(C(=O)N2CCNC(=O)C2)cc1,0,0.18544519,16841 -188840,O=C(c1ccc2ccccc2c1)N1CCN(Cc2ccccc2)CC1,0,0.24082063,12988 -188845,COc1ccc(CCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.20258339,15602 -188846,CC(C)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.21891017,14439 -188885,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc(Cl)cc1,0,0.20700055,15279 -188899,CCOC(=O)C1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.20358537,15518 -188910,CCCCn1c(N)c(N(CC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O,0,0.22876634,13760 -188921,CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.11498154,21629 -188952,COc1ccc(Cl)cc1NC(=O)CC(=O)Nc1cc(Cl)ccc1OC,0,0.3113136,9020 -188971,COc1ccccc1N1C(=O)Cc2ccccc2C1=O,0,0.45353845,4019 -188992,NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,0,0.23013104,13675 -189006,CCC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1,0,0.064855374,23459 -189012,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2C,0,0.29817685,9654 -189014,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)cc1,0,0.19870324,15852 -189025,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O)cc1,0,0.21603498,14642 -189027,COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.26596445,11423 -189028,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(C(C)(C)C)cc1,0,0.5667985,1992 -189037,CS(=O)(=O)c1ccccc1C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.23175691,13554 -189038,CN(CC(=O)NCCCc1ccccc1)Cc1ccc(Br)cc1,0,0.16309401,18479 -189047,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(F)c1,0,0.23617944,13272 -189052,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2)c1,0,0.046475135,23691 -189066,Cc1cc(=O)[nH]c(SCC(=O)N2CCCC(C)C2)n1,0,0.057362545,23580 -189082,CCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1,0,0.18214692,17065 -189090,C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.37341666,6433 -189102,CSc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.49249303,3203 -189108,CCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1,0,0.36108854,6907 -189115,CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1,0,0.32798725,8238 -189146,COc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(C)c2)cc1,0,0.33847687,7793 -189159,CCN(CC)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.0967709,22492 -189163,O=C(CSc1nncn1-c1ccccc1)Nc1cc(F)ccc1F,0,0.23347417,13434 -189169,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3)nc2c1,0,0.49290302,3194 -189181,COC(=O)CCc1c(C)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn12,1,0.4251334,4786 -189192,CCOC(=O)/C=C/C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.17689851,17437 -189202,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCC(F)(F)F,0,0.13343213,20536 -189204,O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O,0,0.3995548,5511 -189206,Clc1cccc(OCc2nnc(-c3ccccc3Br)o2)c1,0,0.3705393,6548 -189209,CC(=O)Nc1ccc(SCC(=O)c2ccc(Br)s2)cc1,0,0.24197285,12910 -189210,COc1ccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC,0,0.60981256,1472 -189214,COc1ccccc1N1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1,0,0.61109704,1461 -189228,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC)nnc12,0,0.1237597,21124 -189231,CSc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1,0,0.36258066,6847 -189251,COCCNC(=O)CN1C(=O)NC2(CCCc3cc(OC)ccc32)C1=O,0,0.13921076,20132 -189256,COc1ccc(CNC(=O)CN2CCN(c3ccccc3O)CC2)cc1OC,0,0.3847755,6022 -189272,CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1,0,0.27235785,11062 -189275,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.16495076,18327 -189288,c1ccc(CCNC2=NCCS2)cc1,0,0.25519708,12043 -189303,COc1ccc(CNC(=O)CN(C)Cc2ccccc2F)cc1OC,0,0.2596604,11772 -189314,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12,0,0.14769566,19565 -189316,O=C(CCc1ccccc1)NC1CCCc2ccccc21,0,0.24404496,12774 -189318,Cc1cccc(COC(=O)C(Cc2ccccc2)NC(N)=O)c1,0,0.19317688,16250 -189333,COc1cc(CC(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.37979025,6205 -189339,CCCNC(=O)NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2,0,0.15097862,19355 -189343,COc1cc(OC)cc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.11924493,21386 -189346,N#C/C(=C\c1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.29113707,10042 -189351,Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccccc1,0,0.6097783,1474 -189366,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1,0,0.25789303,11881 -189373,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccccc1,0,0.24848723,12495 -189377,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.13850577,20183 -189399,Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1C,0,0.08133822,23046 -189408,O=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.15597859,19008 -189419,CCOc1ccc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2c1,0,0.3980053,5565 -189423,Cc1cccn2c(NC(=O)c3ccccc3F)c(-c3ccccc3)nc12,0,0.4868059,3325 -189437,CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])Cc1ccccc1,0,0.40436652,5367 -189453,COc1ccccc1CNC(=O)N1CCN(c2ccccc2Cl)CC1,0,0.25545463,12028 -189476,Cc1ccc(CNC(=O)CSc2ncn[nH]2)cc1,0,0.1646423,18352 -189488,CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.21002755,15081 -189516,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(Cl)cc1,0,0.35535353,7083 -189530,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1,0,0.5080822,2904 -189555,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1SC(F)F,0,0.20351814,15523 -189588,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1ccccc1OC,0,0.19466804,16132 -189596,O=C(NCc1ccc(F)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.5077195,2913 -189602,COC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.22656615,13917 -189617,CS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.15481344,19101 -189619,CCOc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1OCC,0,0.07213009,23286 -189633,O=C(Nc1nc2c(F)cccc2s1)C1CC1,0,0.25545096,12029 -189639,CCN(CC)C(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.2861813,10306 -189645,COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1,1,0.65262073,1080 -189648,Cc1cc(OC(=O)c2ccccc2F)c([N+](=O)[O-])c(=O)[nH]1,0,0.3827725,6099 -189662,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.19389765,16190 -189666,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)cc1,0,0.20302868,15561 -189677,CCOC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.13370505,20521 -189711,CC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.20201172,15648 -189714,CCOc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.37162513,6502 -189754,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.27314067,11021 -189786,O=c1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)[nH]1,0,0.3011711,9501 -189807,O=C1c2ccccc2C(=O)C1(CO)c1ccc(OC(F)F)cc1,0,0.63307804,1224 -189812,Cc1cc(C)c2nc(NC(=O)c3ccco3)sc2c1,0,0.45105645,4095 -189830,COc1cc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1,0,0.3619494,6878 -189842,CC1CN(C(=O)COC(=O)c2ccc(F)cc2Cl)CC(C)O1,0,0.12909593,20811 -189849,N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0,0.09097973,22732 -189851,Cc1cc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.4492985,4152 -189853,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,0,0.46014515,3884 -189856,COc1cc(/C=N/N2C(C)CCCC2C)cc(OC)c1O,0,0.25669068,11958 -189874,CCc1cccc2sc(NC(=O)C3CC3)nc12,0,0.28911716,10145 -189883,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.27012098,11186 -189905,CN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1,0,0.20483276,15445 -189916,NC1=NC(=O)C(Cc2ccc(Br)cc2)S1,0,0.24170753,12928 -189925,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.4826402,3409 -189932,Cc1ccc(CCC(=O)Nc2ccc(C#N)cc2)o1,0,0.38777602,5913 -189934,CCOC(=O)c1sc(=NC(=O)c2ccc(Br)cc2)n(C)c1C,0,0.29596993,9766 -189941,CCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1,0,0.34368575,7548 -189946,CCCNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.22699435,13881 -189950,CC(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.18857522,16596 -189956,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC#N)co2)CC1,0,0.42588988,4770 -189966,COc1ccc(CNC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.19432645,16159 -189978,CCOC(=O)c1sc(=NC(=O)c2ccc(F)cc2)n(C)c1C,0,0.2697701,11207 -189982,COc1ccc(Cl)cc1C(=O)NCCCSc1ccccc1,0,0.27791166,10743 -189985,Cc1cc(SCc2cccc(C(F)(F)F)c2)nc(=O)[nH]1,0,0.15906942,18776 -189988,COC(=O)COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1,0,0.6401518,1171 -189998,NS(=O)(=O)c1ccc(CCNc2ccc(C(F)(F)F)cn2)cc1,0,0.35088345,7246 -190024,CC(C)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.17427228,17626 -190032,CCCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.3626226,6845 -190035,CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)C(c3cccs3)C2)cc1,0,0.18459137,16899 -190045,O=C(C(Cl)c1ccccc1)N1CCCC1,0,0.28575087,10328 -190080,CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.2874518,10233 -190083,CNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.2523551,12226 -190085,O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1,1,0.9099147,50 -190106,O=c1cc(Cl)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.38783854,5911 -190119,COc1ccccc1N=Nc1ccc(N)c(C)c1,0,0.52123374,2671 -190129,Cc1ccc(F)c(NC(=O)c2cncn2-c2ccccc2)c1,0,0.30494598,9313 -190162,COc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc(OC)c1OC,0,0.29445332,9852 -190172,CCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.16135599,18620 -190211,Cc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.12788025,20889 -190215,CC(=O)c1sc(NC(C)c2ccccc2)nc1C,0,0.30575544,9272 -190221,CCS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.16260658,18512 -190232,COC(=O)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.31205934,8977 -190245,Cc1nc2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2s1,0,0.35345474,7142 -190247,NC(=O)c1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.15548868,19053 -190256,Cc1ccc(NC(=Nc2ccc(Br)cc2)N2CCOCC2)cc1C,0,0.35065705,7253 -190259,CN(C)CCNc1ncnc2sc(-c3ccccc3)cc12,0,0.57338744,1917 -190269,CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.15819333,18833 -190284,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1Br,0,0.3535917,7140 -190304,Cc1ccccc1S(=O)(=O)/N=C(/c1ccccc1)N(C)C,0,0.22518365,14016 -190308,CCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.088500194,22828 -190314,COc1cc(/C=C/C(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC,0,0.3981099,5559 -190321,CC1CN(C(=O)COC(=O)c2ccc(O)cc2)CC(C)O1,0,0.1590725,18775 -190326,CN(C)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.12772287,20903 -190339,CC(=O)c1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1,0,0.16200899,18551 -190341,Cc1cc(-c2onc3ccc(Cl)cc23)ccc1O,0,0.60444295,1537 -190352,CCc1cccc2c(C(=O)C(NCCOC)c3ccccc3)c[nH]c12,0,0.330973,8115 -190357,O=C(NC1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.3228345,8463 -190372,CC1(C)CC(O)CC(C)(C)N1CC(O)COCc1ccccc1,0,0.24605513,12643 -190379,O=C(O)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.16460197,18357 -190388,CCc1cc(=O)[nH]c(SCc2cccc3ccccc23)n1,0,0.3866698,5943 -190394,COc1ccc(OC)c(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.11293218,21740 -190395,Cc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)o1,0,0.59473526,1660 -190417,O=C1OCC(c2ccccc2)=C1c1ccccc1,0,0.5834501,1788 -190423,O=c1cc(-c2cc3ccccc3o2)c2cc(O)ccc2o1,0,0.7692668,390 -190429,CC(=O)Nc1nc2cc3c(cc2s1)OCCO3,0,0.53153956,2508 -190433,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cccc(Br)c1,0,0.21780667,14525 -190436,CC(=O)c1c2c3c(c(Br)ccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.8926841,68 -190453,CCCS(=O)(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.21408042,14775 -190466,CN(C)S(=O)(=O)c1cccc(NC(=O)c2c[nH]c3ccccc23)c1,0,0.3694633,6602 -190487,CC(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.2156333,14674 -190503,CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.114955686,21632 -190529,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1,0,0.16457415,18360 -190538,O=C(COc1ccc(F)cc1)N1CCCc2ccccc21,0,0.11634853,21548 -190572,CCC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1975773,15936 -190578,CCCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.3495983,7291 -190587,COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)OC,0,0.1155104,21599 -190593,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)NCC2,0,0.4101167,5206 -190598,CCc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.5434244,2327 -190602,COc1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.6156348,1415 -190623,COc1cc(CC(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.26421642,11530 -190625,CN(Cc1cccnc1)C(=O)CNC(=O)COc1ccccc1,0,0.12479191,21070 -190646,CCOc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.33980644,7729 -190671,CS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.25144044,12292 -190674,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.20338011,15530 -190679,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccccc3F)CC1)C(=O)C2,0,0.13681035,20325 -190682,CCN(c1ccccc1)c1cc2ccccc2c(=O)[nH]1,0,0.4969428,3126 -190683,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl,0,0.45521885,3989 -190684,CN=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1C,1,0.5792477,1858 -190703,CCN(CC)C(=O)C(Oc1ccc(C)nc1[N+](=O)[O-])c1ccccc1,0,0.37953687,6217 -190709,Cc1nc(C)c(-c2ccc(SCc3ccc(Cl)cc3)nn2)s1,0,0.16355874,18442 -190711,CCOc1ccnc2c1c(=O)n(Cc1cc(OC)cc(OC)c1)c(=O)n2C,0,0.40368506,5390 -190718,CC(C#N)Sc1nnc(-c2ccccc2F)n1C1CC1,0,0.2782221,10725 -190748,O=C(CBr)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.2491135,12451 -190750,O=C(CNC(=O)c1ccccc1F)NC1CCN(Cc2ccccc2)CC1,0,0.13188164,20646 -190756,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1,0,0.5220429,2655 -190770,Cc1cc(SCc2ccccc2F)nc(=O)[nH]1,0,0.09872982,22406 -190791,O=C(CCS(=O)(=O)c1ccccc1)N1CCCc2ccccc21,0,0.27858067,10705 -190799,CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1,0,0.5070589,2927 -190800,CC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.40835825,5253 -190817,COc1cc(CC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc(OC)c1OC,0,0.5295832,2541 -190820,CCOC(=O)c1nc(NCc2ccccc2)sc1C,0,0.28430647,10421 -190823,CCN(CC)C(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,0,0.3160812,8783 -190841,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCOc3ccc(OC)cc3)CC2)nc1,0,0.23686954,13226 -190861,O=C(CCNC(=O)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.13727772,20284 -190876,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1,0,0.2975721,9690 -190904,COc1ccc(CCNC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.32212865,8500 -190905,COc1ccc(CN(C)Cc2c(O)ccc3cc(Br)ccc23)cc1OC,0,0.6694918,940 -190912,COc1ccccc1CNC(=O)C1CCCC1,0,0.16454087,18363 -190918,COc1ccccc1CNC(=O)CCC(=O)N1CC(C)Sc2ccccc21,0,0.11272647,21757 -190921,COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1OC,0,0.7860927,313 -190956,COc1cccc(-c2nn(Cc3ccccc3)cc2CO)c1,0,0.44534573,4240 -190977,COc1ccc2sc(NCc3ccccc3)nc2c1,0,0.52718973,2572 -190979,COc1ccc(Nc2ncnc3sccc23)cc1OC,0,0.48904726,3277 -191004,Cc1cccc(N2CCN(CC(=O)N(C)Cc3ccccc3)CC2C)c1,0,0.20994358,15087 -191005,CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.11509835,21621 -191013,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccccc1Br,0,0.39964128,5507 -191014,COc1ccccc1-c1nc2c(c(SCC(=O)N3CCCCC3)n1)Cc1c(CO)cnc(C)c1O2,0,0.2806185,10609 -191017,CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.27653536,10813 -191018,COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC,0,0.74861,476 -191027,COCCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.15796497,18851 -191055,CC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.13746385,20265 -191067,CCN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(OC)cc1,0,0.16816476,18094 -191081,COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1,0,0.538147,2420 -191086,CCc1ccc(CN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.3587557,6979 -191098,CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1,0,0.22130316,14273 -191107,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.25577652,12003 -191113,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.41500816,5073 -191118,CCOC(=O)C1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,0,0.07544485,23223 -191125,C=CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.3835566,6065 -191150,COc1ccc(NC(=O)COc2ccccc2C(=O)NCC(c2ccccc2)N(C)C)cc1Cl,0,0.2360757,13279 -191151,CCC(CC)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.27388817,10959 -191153,COc1ccc(NC(=O)CCc2c(C)nc3nc(CNC(=O)c4cccc(F)c4)nn3c2C)cc1OC,0,0.34700346,7383 -191165,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.28096604,10586 -191166,CC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,0,0.325484,8349 -191202,CCOc1ccc(CN(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.2671687,11350 -191205,O=C(CNC(=O)COc1ccccc1)NCc1cccnc1,0,0.16926958,17999 -191214,C=CCOc1ccc(CN(C)C(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.23945482,13068 -191217,O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Br)c1,0,0.07857317,23131 -191222,COc1cccc(Nc2ncnc3sccc23)c1,0,0.473665,3598 -191234,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.09311074,22633 -191237,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NCCc1ccccc1,0,0.110161915,21891 -191248,CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.08564665,22924 -191251,CCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.10400925,22187 -191252,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.23865704,13119 -191257,COc1ccc(NC(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1,0,0.17102736,17857 -191269,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1,0,0.20017818,15775 -191273,O=C(Nc1ccccc1F)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.14563344,19696 -191276,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl,0,0.09799885,22437 -191278,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1sccc1C,0,0.31135583,9018 -191297,CC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.12059796,21308 -191309,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.17956299,17242 -191332,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.15762848,18873 -191337,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.16900675,18022 -191338,CCCC(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.12165558,21254 -191384,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.14736934,19581 -191390,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.13218406,20630 -191399,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1)NCc1ccco1,0,0.18565334,16818 -191414,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1c(F)cccc1Cl,0,0.2318794,13541 -191428,COc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.12562913,21027 -191436,CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21,0,0.40037587,5488 -191438,CC1CCCN(C(=O)CN2C(=O)C(C)Oc3ccccc32)C1,0,0.060177024,23547 -191464,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.12540072,21038 -191469,CC1CCC(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)CC1,0,0.19580756,16050 -191487,CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.1215497,21257 -191505,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1,0,0.27453244,10915 -191511,O=C(CSc1nnc(COc2ccccc2)o1)N1CCCC1,0,0.09331321,22621 -191522,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.10146234,22274 -191537,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)c1,0,0.25893193,11816 -191548,COc1ccc(C(=O)NNC(=O)C(=O)NC2CCCCC2)cc1,0,0.15502015,19087 -191561,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2)o1,0,0.14947316,19456 -191568,CC(C)C(C(=O)NCc1ccccc1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.121053495,21280 -191570,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1)NCc1ccco1,0,0.2599724,11749 -191579,Cc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.40955818,5217 -191589,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccncc1,0,0.17191084,17783 -191590,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2o1,0,0.32156697,8518 -191597,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1F,0,0.17721498,17412 -191617,O=C1COc2ccc(S(=O)(=O)N3CCCC3)cc2N1,0,0.17124815,17836 -191642,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCn3ccnc3)C2)cc1OC,0,0.13636644,20353 -191651,Cc1cccn2c(=O)c(C=O)c(Nc3ccc(S(N)(=O)=O)cc3)nc12,0,0.55514884,2135 -191654,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.21007721,15077 -191665,COc1cccc2c1O/C(=N\O)C(C(=O)Nc1cccc(C)c1C)C2,0,0.54997075,2222 -191682,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccco2)cc1C,0,0.12532945,21042 -191707,CC(=O)Nc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(NC(C)=O)c3)c2)c1,0,0.31231877,8963 -191708,COc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1OC,0,0.19441503,16148 -191711,CCC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.059391852,23558 -191713,COc1ccc(NC(=O)c2cc3c(COC(C)=O)cnc(C)c3oc2=Nc2cccc(C(=O)O)c2)c(OC)c1,0,0.17300318,17703 -191714,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(F)cc2)NC(=O)N1,0,0.27884576,10690 -191732,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2)cc1,0,0.15686822,18927 -191756,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.17234088,17758 -191757,COCC(C)(C)COS(N)(=O)=O,0,0.23340595,13440 -191761,Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1,0,0.2442374,12759 -191764,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1,0,0.3454554,7461 -191766,O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1,0,0.21056633,15037 -191770,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccc(OC)cc1,0,0.32049847,8568 -191782,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,0,0.27133983,11119 -191793,C=CCN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.23642792,13257 -191805,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1,0,0.121040106,21282 -191813,CC(C)(C)c1ccc(-c2noc(CNC(=O)c3ccco3)n2)cc1,0,0.12299804,21177 -191816,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.25881076,11829 -191845,CC(NC(=O)c1ccco1)c1nc(-c2ccccc2Cl)no1,0,0.22191608,14229 -191852,Cc1ccc(-c2c(C(=O)O)c3ccccc3[nH]c2=O)cc1,0,0.34758425,7360 -191854,CCCC1CC(CCc2ccccc2)OS(=O)(=O)N1,0,0.1295127,20788 -191867,COCCCNC(=O)CSc1nc2cc(C(=O)NCCOC)ccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.12508877,21048 -191877,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccco1,0,0.16757055,18140 -191887,COc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.33954376,7741 -191888,COc1ccc(-c2cnn3cc(-c4cccc(Cl)c4)cnc23)cc1,0,0.7473295,480 -191892,CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.14211695,19927 -191893,COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.80416054,253 -191895,CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.1849347,16878 -191899,Fc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.6136041,1441 -191905,Cc1ccc(S(=O)(=O)NCC(C)n2nc(C)cc2C)cc1,0,0.23945493,13067 -191931,NNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.32552263,8348 -191956,COc1ccc(S(=O)(=O)c2c[nH]c(=S)[nH]c2=O)cc1Cl,0,0.30919456,9112 -191964,COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)C(C)C)c1)C(C)C,0,0.17717214,17418 -191970,CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)ccc1c23,0,0.3789715,6226 -191975,O=c1[nH]c(/C=C\c2ccc(O)c(Cl)c2)nc(O)c1[N+](=O)[O-],0,0.7617607,418 -191978,CN(C(=O)c1cc(-c2ccccc2)on1)C1CCCCC1,0,0.32144314,8523 -191980,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.46556127,3783 -192015,CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.29242748,9955 -192020,N#CCc1nn2c(-c3ccccc3)ccnc2c1C#N,0,0.3306112,8132 -192032,O=S(=O)(NCC1CCCO1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.20315425,15553 -192036,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,0,0.40206847,5439 -192038,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,0,0.39005554,5816 -192043,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.25538775,12033 -192047,Cc1cc2nc3s/c(=C/c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2cc1C,0,0.34633774,7416 -192049,CC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23186457,13542 -192066,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3)cc2)cc1OC,0,0.37482378,6377 -192083,O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.4830301,3402 -192089,CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1,0,0.33757547,7832 -192109,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc1OC,0,0.42730373,4732 -192125,COCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.096471556,22503 -192126,CC(=O)NCCNC(=O)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.16705017,18177 -192134,O=C(O)c1ccccc1-c1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.20302708,15562 -192136,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,0,0.12413845,21109 -192138,O=C(NC1CCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.14284553,19886 -192148,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)O)cc3)c(=O)c2cc1OCC,0,0.1595864,18741 -192157,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.22086978,14308 -192199,CCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1O,0,0.59668106,1629 -192200,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,0,0.108192384,21988 -192232,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(C)=O)cc2)C3=O)c1,0,0.23197165,13536 -192256,CSc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.24597652,12651 -192277,CCc1cccc(C)c1NC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.30653936,9235 -192287,Cc1ccc2c(c1)c(N=Nc1ccc([N+](=O)[O-])cc1)c(O)n2C,0,0.5642945,2028 -192293,CC(C)Cc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F,0,0.21700281,14575 -192308,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.41994655,4932 -192323,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1,0,0.3193982,8624 -192340,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.5368161,2441 -192347,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1cccc(C(N)=O)c1,0,0.41364875,5103 -192349,Nc1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.63426775,1216 -192354,Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.19688223,15981 -192366,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.0881809,22839 -192392,COc1cccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1,0,0.29383582,9884 -192402,COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)cc1,0,0.5438373,2320 -192414,O=[N+]([O-])c1cccc(-c2nnc3cccc(Cl)n23)c1,0,0.4920927,3214 -192427,Cc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1C,0,0.33058754,8134 -192434,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.2741651,10933 -192438,O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O,1,0.7294507,576 -192489,COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)ccc1O,0,0.40629932,5298 -192496,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(O)cc1,0,0.49034986,3251 -192502,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccc(F)c1,0,0.50660187,2934 -192504,CCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)cc1,0,0.6988389,755 -192516,Cc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.5666156,1996 -192519,CCc1ccccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.29480892,9830 -192527,Cc1ccc(NC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)cc1Cl,0,0.25164372,12276 -192532,COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O,0,0.4590062,3914 -192538,O=C(NCCO)c1cc(-c2cc(C(=O)NCCO)c3ccccc3n2)nc2ccccc12,0,0.71774614,637 -192545,CSc1ncc(C(=O)Nc2ccc(C(C)=O)cc2)c(-c2ccccc2)n1,0,0.50589496,2947 -192557,CC(Nc1ccnc2cc(Cl)ccc12)c1ccc(S(N)(=O)=O)cc1,0,0.66461104,976 -192562,Cc1ccsc1C(=O)Nc1nccs1,0,0.36539504,6749 -192576,COC(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1,0,0.61584795,1414 -192609,COc1cc(OC)c(NC(=O)c2cncn2-c2ccc(F)cc2)cc1Cl,0,0.32171807,8511 -192614,N#Cc1ccc(CN2CCN(C(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)CC2)cc1,1,0.19045053,16469 -192641,O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1,0,0.33080396,8126 -192650,CCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.58744574,1738 -192654,O=C(Nc1ccccc1)Nc1ccc2ccccc2n1,0,0.42246795,4864 -192670,O=C(Nc1ccc(F)cc1)c1cccnn1,0,0.21425873,14761 -192674,COCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12,1,0.75419796,453 -192677,CC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19488475,16118 -192703,Cc1cc(C(=O)Nc2cccc(C)c2C)n(-c2ccccc2)n1,0,0.20146523,15688 -192711,Cc1cnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.4256384,4774 -192712,CC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.40452555,5361 -192735,Cc1ccc(C)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.62648827,1298 -192740,NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,0,0.4904285,3248 -192742,Cc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1,1,0.50079644,3041 -192746,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1,0,0.40469626,5356 -192750,COc1cccc(C(N)=O)c1OC(=O)Cc1ccccc1F,0,0.2118663,14925 -192751,NS(=O)(=O)c1ccc(CCNC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.19452038,16140 -192763,COCC(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.14356942,19841 -192800,Nc1nc2c(-c3ccc(Br)cc3)nnn2c2ccccc12,1,0.70950335,692 -192806,Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(=O)[nH]1,0,0.1414613,19973 -192809,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1,0,0.3385179,7787 -192814,COc1ccc(NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.47898543,3488 -192816,COc1cc(C(=O)NCCNC(=O)c2cc(OC)c(C)c(OC)c2)cc(OC)c1C,0,0.57546365,1900 -192817,COc1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)c(OC)c1,0,0.6209019,1353 -192819,Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.43254808,4581 -192822,COc1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1,0,0.837337,179 -192823,CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)C2,0,0.13913049,20139 -192841,NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.21127045,14982 -192849,COc1ccc(NCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1,0,0.35267848,7176 -192854,NS(=O)(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.4159357,5051 -192855,Cc1cc(C(=O)O)cc(S(=O)(=O)NNC(=O)c2cccs2)c1C,0,0.11678775,21526 -192867,O=c1[nH]c(NCCO)nnc1Cc1ccccc1,0,0.24315318,12830 -192883,O=c1[nH]c2ccccc2nc1Cc1ccc([N+](=O)[O-])cc1,0,0.3626764,6841 -192908,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(N)(=O)=O,0,0.4545725,4002 -192915,N#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.19224031,16324 -192916,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)CC3,0,0.4559077,3980 -192917,COc1ccc2nc(NC(=O)Nc3ccccc3OC)sc2c1,1,0.469036,3709 -192922,NC(=O)c1cc(-c2csc(-c3cccnc3)n2)ccc1O,0,0.599275,1600 -192936,O=c1[nH]c2ccccc2nc1-c1c[nH]c2ccccc12,1,0.7168587,645 -192944,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(Cl)c1,0,0.5010019,3037 -192945,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccccc1,0,0.4381264,4434 -192952,Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(F)c3)[nH]c(=O)c12,0,0.5955036,1648 -192967,NC(=NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1,0,0.28163013,10554 -192975,CCc1ccc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.40256587,5421 -192985,CCOc1cc(C2NC(=O)NC2=O)ccc1O,0,0.288401,10187 -192991,CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1,0,0.10724455,22020 -192996,CN(C)c1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.5291653,2546 -193000,COc1ccccc1CNC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.21874203,14453 -193002,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)c(Cl)c1)CC3,0,0.38372558,6060 -193011,O=C(O)Cc1sc(NCCc2ccccc2)nc1-c1ccc(F)cc1,0,0.47223374,3631 -193017,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1,0,0.16262504,18510 -193023,COc1cccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)s2)c1,0,0.6223087,1337 -193027,CC1CN(Cc2cc(=O)oc3cc(O)ccc23)CC(C)O1,0,0.40062043,5478 -193044,CCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1,0,0.1154499,21603 -193056,NC(=O)N/N=C1\CCS(=O)(=O)c2ccc(F)cc21,0,0.4237862,4817 -193060,CC(C)(C)OC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.15670468,18941 -193066,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.28272802,10499 -193077,Cc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1,0,0.3989161,5537 -193094,CC(=O)Nc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1,0,0.14298028,19879 -193106,Cc1ccc2c(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)oc2c1C,0,0.24972223,12411 -193128,O=C1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c2ccccc2N1,0,0.14059551,20032 -193170,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(F)cc2)cc1,0,0.25147647,12285 -193181,CN(C)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)ccc1Cl,0,0.2994282,9595 -193183,CC(C)n1nccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1,0,0.32788366,8243 -193196,CN(C)C(CNC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.21581449,14658 -193211,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc2cc(OC)ccc2c1,0,0.35749814,7009 -193225,Cc1ccsc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.29325676,9904 -193230,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.38597664,5971 -193231,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.2848577,10388 -193247,CC(C)NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.24685684,12594 -193268,Nc1cccc2c(=O)c3ccccc3[nH]c12,0,0.6625794,996 -193320,CN(C)C(CNc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.3921626,5747 -193323,O=C(O)c1cccc(N/N=C/c2cccc3ccccc23)c1,0,0.5164464,2749 -193331,CC(=O)NC(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.0979365,22441 -193332,COc1ccc(CCNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.16599897,18257 -193366,COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1O,0,0.58612674,1752 -193367,O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1,0,0.317783,8701 -193392,NS(=O)(=O)c1cc(C(=O)N2CCNC(=O)C2)ccc1Cl,0,0.06781579,23390 -193399,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.24191305,12911 -193408,O=C(CC(=O)Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)ccc1Cl,0,0.36207253,6874 -193413,N#Cc1c(SCC(=O)Nc2nccs2)sc2c(O)cc(=O)[nH]c12,0,0.558709,2088 -193415,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1cc(Cl)cc(Cl)c1,0,0.467235,3749 -193416,Cc1nc(NC(=O)c2ccco2)sc1C(=O)O,0,0.11068714,21861 -193437,CC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.07373744,23252 -193447,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.5910239,1699 -193461,Cc1occc1C(=O)N(C)Cc1nc(-c2ccccc2)no1,0,0.13679905,20326 -193468,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc3ccccc3c2)n1,0,0.26365945,11568 -193469,NC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.09923756,22384 -193472,COc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.113396764,21717 -193478,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CC1,0,0.16184843,18570 -193510,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1,0,0.12310115,21171 -193511,CC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.13701722,20305 -193535,CCCC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.1579517,18852 -193571,CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.17777157,17380 -193575,COCCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.04947837,23669 -193579,Cc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)no1,0,0.6165855,1409 -193613,CCCN[C@H]1CCc2nc(N)sc2C1,0,0.17524035,17562 -193625,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1,0,0.10863409,21961 -193626,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1,0,0.148016,19542 -193645,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.123548806,21134 -193672,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.19073717,16445 -193681,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.10783955,21997 -193682,CCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC,0,0.16364715,18434 -193704,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2cccnc2)N[C@H]1c1ccccc1,0,0.19212234,16338 -193706,CCN1C(=NCCOC)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.12506858,21050 -193712,CCN1C(=NCc2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.26060554,11714 -193724,COCCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.17272379,17724 -193735,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.13543081,20405 -193747,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1537533,19185 -193750,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CC4CC4)CC(=O)N23)o1,0,0.07004997,23334 -193765,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1918795,16352 -193815,C=C1CCN(c2ccc(C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1,0,0.2943738,9856 -193847,CCCCCCc1ccc(N2C[C@H](Cc3ccccc3)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1,0,0.13887347,20161 -193853,CC(C)(C)C1CCC(=O)N(CCOc2ccccc2)CC1,0,0.20122623,15706 -193879,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,0,0.11366692,21703 -193881,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(Cl)c1)O3,0,0.1898263,16516 -193893,CCCn1c(C2CCCN2c2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.58094984,1836 -193905,NC(=O)c1ccc2c(=O)c(O)c(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2c1,0,0.60788995,1496 -193926,Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1,0,0.68126357,864 -193949,Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1,0,0.2588138,11828 -193959,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)c1,0,0.12694189,20940 -193997,Cc1ccc(NC(=O)C2CCC(=O)N2C(=O)OCc2ccccc2)cc1,0,0.12583767,21011 -193999,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCCn2ccnc2)n1,0,0.28489172,10386 -194048,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1,0,0.21320225,14837 -194058,CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2,0,0.096950576,22481 -194074,CN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.0628859,23494 -194076,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1,0,0.36368626,6808 -194084,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1,0,0.27513322,10879 -194116,COc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1OC,0,0.41382545,5096 -194126,CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.42634547,4757 -194134,Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1,0,0.37604603,6329 -194139,Cc1ccc(C(=O)NCCc2ccccc2)cc1N1CCCC1=O,0,0.19717151,15959 -194142,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CC(C)CC(C)C3)cc2)cc1,0,0.30911735,9119 -194150,CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.45473748,4000 -194164,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.2788055,10691 -194186,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.052493125,23645 -194198,COc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc(OC)c1OC,0,0.59090257,1702 -194203,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.17134805,17826 -194207,CC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.16078462,18663 -194222,O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1,0,0.28498295,10380 -194223,COc1cccc(CNC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1,0,0.16765238,18130 -194228,CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccc(Cl)cc3)ccc21,0,0.22970052,13697 -194240,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1,0,0.11594539,21574 -194255,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.1011994,22287 -194298,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C(C)C)cc1,0,0.3564979,7047 -194301,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.19769682,15925 -194305,Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.16977872,17963 -194308,COc1cccc(N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.2896284,10120 -194310,CC(C)OCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.1613198,18623 -194317,COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.39139405,5773 -194321,COc1ccc(N(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3696186,6596 -194336,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccco2)cc1,0,0.15734172,18898 -194337,C/C(=N\NC(=O)c1ccco1)c1cccc2ccccc12,0,0.6546501,1062 -194342,COc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18915857,16557 -194348,CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.465829,3776 -194353,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.2261109,13952 -194354,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)o2)cc1,0,0.5487872,2243 -194358,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1,0,0.21262278,14877 -194361,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccco1,0,0.13345842,20535 -194365,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1,0,0.16761792,18133 -194366,COc1cccc(C(=O)NCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.25345483,12164 -194380,C=CCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.3271493,8278 -194410,COc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC,0,0.08873223,22819 -194420,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.31372505,8905 -194433,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(F)(F)F)C2c2ccc(N(C)C)cc2)cc1,0,0.32943663,8175 -194435,CCC1CCCCN1CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.2750117,10885 -194438,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.23921897,13079 -194453,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.22365613,14121 -194454,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1,0,0.097719185,22448 -194458,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccccn1,0,0.1357947,20385 -194474,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.5668567,1990 -194477,Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)o1,0,0.69380623,787 -194519,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.1596883,18729 -194520,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.1596883,18730 -194552,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.12066589,21306 -194559,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.053023823,23635 -194560,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCc2ccccc2)c(C)o1,0,0.10488512,22147 -194577,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.28122312,10577 -194579,CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.2902666,10082 -194595,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1,0,0.11412471,21680 -194600,COc1ccc(OC)c(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)c1,0,0.55063933,2204 -194604,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.12693977,20941 -194608,CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCC3)c3ccccc23)C(=O)N(C)C1=O,0,0.259814,11758 -194622,CCc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.20840405,15180 -194634,CC(C)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.22095379,14305 -194637,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1OC,0,0.21482137,14728 -194655,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2F)cc1,0,0.343922,7542 -194665,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.06525115,23450 -194679,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.07671794,23187 -194716,N=C1/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.593384,1673 -194722,Cc1cccn2c(=O)c(C(=O)NCCCN3CCCCC3C)c(O)nc12,0,0.38158703,6134 -194726,CCC1CCCCN1CCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,0,0.41945276,4947 -194742,Cc1ccn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)nc2c1,0,0.33683333,7863 -194744,CCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1)OCC,0,0.16770066,18126 -194749,N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC(N3CCCCC3)=NN12,0,0.43594885,4489 -194758,CCCCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.06520756,23452 -194761,COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc(OC)c1,0,0.23597294,13288 -194765,COCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.07137412,23304 -194781,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.14717002,19592 -194792,CCOC(=O)C1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.08208478,23024 -194794,Cc1ccc(C(=O)N2CCC(C)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.14612308,19663 -194815,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.2607959,11705 -194819,CC1CCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.06810931,23383 -194824,Cc1cccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.22639783,13931 -194833,Cc1cc(C)cc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.22751343,13848 -194837,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OCC)ccc21,0,0.50240695,3004 -194844,Cc1cc(C)cc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.29115924,10040 -194855,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)n2n1,0,0.22071265,14328 -194880,Cc1ccc(C)c(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.15188006,19304 -194892,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.07608162,23204 -194897,COc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1,0,0.7582252,432 -194900,COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)[nH]n2)c1,0,0.40033698,5490 -194903,COc1ccc(Cl)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.33921427,7760 -194904,CCCN1CCN(CCCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.61397123,1433 -194929,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.072660595,23274 -194932,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.2515191,12282 -194938,CCOC(=O)C1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.36142325,6896 -194939,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)ccc21,0,0.12563781,21025 -194961,CCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,1,0.3380033,7812 -194971,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.3123335,8961 -194983,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1OC,0,0.3330302,8038 -195019,O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.093546934,22609 -195022,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c(OC)c1,0,0.26592523,11429 -195023,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC,0,0.13757443,20258 -195057,CCc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1,0,0.29906917,9612 -195064,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2C)C4C(=O)NC2CCCCC2)cc1,0,0.45072442,4110 -195066,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1,0,0.24443316,12750 -195094,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)c(OC)c1,0,0.17400728,17646 -195102,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1C,0,0.057659686,23575 -195105,CC1CCCCN1C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.0658801,23438 -195114,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.13812466,20209 -195119,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.12641762,20982 -195125,COc1ccccc1N1CCN(C(=O)C(CC(C)C)NC(=O)C2CCCCC2)CC1,0,0.1433218,19858 -195138,COc1cc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc(OC)c1OC,0,0.29170603,10006 -195144,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)c(OC)c1,0,0.08826106,22836 -195152,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.16536407,18300 -195158,Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.20848651,15175 -195162,COc1ccc(CNC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.25891784,11819 -195194,COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc(OC)c1OC,0,0.5310168,2518 -195199,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.12352863,21136 -195201,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCCCC3)c(=O)c2c1C,0,0.08612587,22905 -195202,COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)c(OC)c1,0,0.23390615,13411 -195221,O=C(CSc1nccn(-c2cccc(F)c2)c1=O)Nc1ccc(Cl)cc1F,0,0.26922786,11231 -195226,Cc1ccc2c(c1)N(CCC(=O)NC1CCCCC1)C(=O)CO2,0,0.12649658,20976 -195227,COc1cc(NC(=O)CCn2c(=O)oc3ccccc32)cc(OC)c1OC,0,0.26650485,11386 -195229,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1OC,0,0.30970988,9088 -195232,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)c(OC)c1,0,0.05368692,23627 -195261,CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.16320537,18473 -195266,Cc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.22422653,14079 -195280,COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c(OC)c1,0,0.051479787,23652 -195289,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)c3ccccc3c2=O)cc1OC,0,0.116036795,21569 -195293,COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1,0,0.29681298,9731 -195324,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1F,0,0.10343223,22206 -195329,Cc1ccc(C)c(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.17798378,17368 -195345,CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1,0,0.20562485,15377 -195348,CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.2557771,12002 -195366,CC1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.2544933,12088 -195371,O=C(c1cc(-c2ccccc2O)on1)N1CCOCC1,0,0.17863505,17304 -195376,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCCC1,0,0.22277115,14183 -195384,Cc1cc(C(=O)N2C(C)CCCC2C)no1,0,0.20960951,15108 -195388,CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.33588785,7903 -195410,COc1ccc(OC)c(NC(=O)C(CCSC)NS(=O)(=O)c2cccs2)c1,0,0.21144558,14968 -195415,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(c2ccccc2)CC1,0,0.39491057,5662 -195419,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCCCC1,0,0.22689356,13892 -195476,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C(/C)c1cccc([N+](=O)[O-])c1,0,0.35195544,7205 -195480,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1,0,0.2522392,12230 -195481,COCc1c(C(=O)N/N=C(/C)c2cccs2)nnn1-c1nonc1N,0,0.3765907,6310 -195490,CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)C1CCCCC1,0,0.20587632,15362 -195499,COCc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N,0,0.675643,899 -195510,Cc1cccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)n1,0,0.64623207,1119 -195515,COc1ccccc1N1CCN(C(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)CC1,0,0.2785953,10703 -195531,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.17941289,17254 -195535,CC(=O)Oc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.48997426,3257 -195549,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C,0,0.22223713,14215 -195552,COc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.21282117,14866 -195558,COc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.32659143,8306 -195573,O=C(NC1CCCCC1)c1cc(-c2ccc(O)cc2)on1,0,0.39465922,5674 -195579,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.32075366,8561 -195580,COc1ccccc1-c1cc(C(=O)N2CCCC2)no1,0,0.2423803,12881 -195585,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.17681178,17445 -195601,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Cl)cc2)on1,0,0.41350585,5108 -195606,Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.17935726,17261 -195633,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCOCC1,0,0.17466879,17591 -195638,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)on2)CC1,0,0.33191496,8078 -195655,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.24115995,12967 -195657,COC(=O)c1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16599928,18256 -195662,COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1,0,0.29599357,9765 -195681,CC1CC(C)CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1,0,0.28478754,10390 -195693,COc1cccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.09628927,22510 -195698,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.12301909,21176 -195714,Cc1cc(C(=O)NNC(=O)COc2ccccc2Cl)n[nH]1,0,0.23193519,13537 -195739,Cc1ccccc1-c1nnc(SCC(=O)N2CCCC2)o1,0,0.12091708,21288 -195754,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1F)c1ccccc1,0,0.23060817,13633 -195763,CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)CC1,0,0.13527948,20417 -195765,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,0,0.8136429,229 -195771,COc1cccc(C(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)c1,0,0.12958482,20780 -195783,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.2782493,10724 -195784,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.26646367,11389 -195789,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.25004053,12384 -195792,CCOc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OC,0,0.36926207,6610 -195831,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc1OC,0,0.5893201,1713 -195834,O=C(NNC(=O)c1ccccc1F)c1ccco1,0,0.20328371,15540 -195844,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1CN1CCCCCC1,0,0.43195787,4600 -195849,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1CN1CCOCC1,0,0.43252796,4582 -195861,O=C(O)CCCn1cc(NC(=O)COc2ccccc2F)cn1,0,0.11320783,21729 -195863,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCCC1,1,0.44732022,4205 -195866,CNc1c(NS(=O)(=O)c2cc(Cl)ccc2OC)c(=O)oc2ccccc12,0,0.5857146,1756 -195878,COc1ccccc1CNS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.26171407,11659 -195886,CCNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.39977705,5503 -195888,O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1,1,0.8370163,181 -195890,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(OC)c3)cc21,0,0.34647107,7411 -195893,O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1,0,0.79516166,281 -195898,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cc(Br)ccc3OC)cc21,0,0.37588713,6335 -195900,CCCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccccc21,0,0.7440713,490 -195941,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.20102666,15716 -195942,COc1ccc(CCNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OC,0,0.35557055,7074 -195955,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(F)cc1,0,0.10109071,22292 -195956,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.1589872,18783 -195969,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccnc2Br)cc1NN1CCCCC1,0,0.29543522,9803 -195971,COc1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1OC,0,0.28071845,10602 -195979,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N=C(CC)c2cc(C)ccc2S3)CC1,0,0.51474375,2775 -195987,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.230151,13673 -196004,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.4412436,4351 -196007,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)CO1,0,0.856569,133 -196021,O=C(Cn1nc([N+](=O)[O-])nc1Br)NC1CCCCC1,0,0.23158349,13570 -196025,O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.28517342,10371 -196035,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O,0,0.21791889,14513 -196036,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)o1,0,0.15563707,19034 -196049,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1,0,0.08566888,22923 -196057,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1C(F)(F)F,0,0.20897895,15147 -196072,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cncc(Cl)c2)cc1NN1CCCCC1,0,0.31699616,8744 -196086,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.34097394,7675 -196090,O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(Cl)cc1,0,0.44006735,4385 -196095,O=C(CSc1nc2ccccc2nc1N1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.23077638,13621 -196119,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.12070501,21303 -196124,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1cccc(C(F)(F)F)c1,0,0.14161174,19961 -196132,COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)ccc1O,0,0.64148957,1156 -196153,Cc1nc2nc(SCC(=O)NCCCN3CCCC3)nn2c(C)c1Cc1ccccc1Cl,0,0.22425538,14077 -196155,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5F)CC4)ccc3c2=O)cc1,0,0.41843253,4977 -196157,Cc1nc2nc(SCC(=O)NCCCN3CCCCC3)nn2c(C)c1Cc1ccccc1,0,0.20141369,15692 -196158,CCC1CCCCN1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.21167848,14942 -196164,CCOc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.28833425,10191 -196168,CCc1nc2ccc(C(=O)NCc3ccc(C)o3)cc2nc1CC,0,0.5099676,2872 -196189,COc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,0,0.4607257,3870 -196194,COc1ccc(N2CCN(C(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1,0,0.16658904,18204 -196195,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)O)C3)c21,0,0.12505077,21051 -196203,CC(NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.26781452,11309 -196220,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1,0,0.33008653,8155 -196228,CC1CCCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)C1,0,0.25111055,12319 -196243,COc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,0,0.37039655,6553 -196244,O=C(O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.046930667,23688 -196285,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.08008759,23091 -196334,Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.1698458,17957 -196336,Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c12,0,0.3343243,7976 -196343,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCC2c2cccnc2)c1,0,0.2881196,10206 -196366,O=C(CCC(=O)c1ccc(F)cc1)NCc1ccccc1C(F)(F)F,0,0.15477985,19104 -196369,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.17138845,17821 -196375,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1ccccc1,0,0.14590734,19680 -196395,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cccc(C)n2)c(C)n(C)c1C,0,0.34301764,7584 -196399,Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.4076723,5268 -196402,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.24539728,12686 -196417,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1,0,0.14876916,19491 -196432,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc1OC,0,0.2841659,10429 -196446,O=C(CSc1ccccn1)Nc1nonc1[N+](=O)[O-],0,0.32872102,8204 -196461,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12,0,0.18500967,16871 -196469,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.24092786,12981 -196489,COc1ccc(OC(C)C(=O)NCC2CCCO2)cc1,0,0.101041056,22293 -196504,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4cccc(Cl)c4)nc(C)c3c2C)cc1,0,0.27329946,11009 -196519,Cc1ccc(F)cc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.23299292,13471 -196527,COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.46915564,3705 -196538,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.13076322,20720 -196542,O=C(CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.1590005,18781 -196547,CNc1ccccc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.1773722,17404 -196549,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.13312264,20560 -196550,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1,0,0.21929444,14412 -196551,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCN1CCOCC1,0,0.16372909,18422 -196561,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.11334327,21719 -196564,O=C(CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21)NCCCN1CCOCC1,0,0.4955128,3150 -196572,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C)CC4)nc(C)c3c2C)cc1,0,0.15092397,19357 -196573,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccco5)CC4)nnc(C)c3c2C)cc1,0,0.2768124,10798 -196613,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)cc1)CCO2,0,0.33151224,8096 -196636,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC3)cc2c1C,0,0.20436819,15477 -196642,COC(=O)c1ccccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.29795527,9669 -196644,COc1ccccc1CCNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.14284717,19885 -196658,CCOCCCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.29521576,9813 -196668,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1,0,0.059023656,23562 -196672,Cc1ccc(CCN2CC(C(=O)NCCCN3CCC(C)CC3)CC2=O)cc1,0,0.1276695,20908 -196679,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)NC(=O)CN2C,0,0.25998965,11746 -196698,COc1ccc(OC)c(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.17802997,17363 -196707,CCC(C(=O)NC1CCCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.34719145,7375 -196708,CCC(C(=O)NCCC1=CCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.24889569,12465 -196733,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCC2)C1,0,0.12320252,21160 -196778,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c(OC)c1,0,0.11880224,21417 -196789,CCc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.27582067,10848 -196808,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1,0,0.24506918,12712 -196820,COc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1,0,0.21642074,14614 -196821,Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.18565972,16816 -196836,CC1CC(C)CN(CCCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)C1,0,0.2078271,15219 -196841,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OCC,0,0.12443634,21089 -196855,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccccc4C)cc3c2=O)CC1,0,0.3518728,7210 -196858,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1,0,0.22018643,14359 -196861,CC1CCCCC1NC(=O)CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.17085423,17879 -196867,CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O,0,0.08087443,23059 -196873,CCCCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.07725259,23174 -196878,O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCc1ccccc1,0,0.09752973,22458 -196881,CN(Cc1ccco1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1,0,0.3003611,9544 -196882,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1,0,0.15551369,19051 -196884,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.18816218,16632 -196886,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1,0,0.19448906,16143 -196898,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.38913348,5864 -196905,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.16189578,18568 -196907,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(C)cc1,0,0.15758006,18876 -196910,Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O,0,0.15388606,19174 -196911,Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1C(=O)O,0,0.22805998,13817 -196922,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.31629285,8774 -196932,CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.2806244,10607 -196948,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2,0,0.23771541,13170 -196960,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c(C)c1NS(C)(=O)=O,0,0.2739472,10953 -196970,COc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1Cl,0,0.17149732,17816 -196971,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2)CC1,0,0.22589952,13969 -196977,COc1ccc(OC)c(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)c1,0,0.22110057,14293 -196985,COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N4CCC(C)CC4)cc3nc2s1,0,0.27870655,10698 -197009,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c(C)c1,0,0.32992944,8157 -197016,Cc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c(C)c1,0,0.13653281,20343 -197022,CCc1nnc(SCC(=O)NC2CC2)n1CC,0,0.1315804,20662 -197042,CCOc1ccc(CCNC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.29853457,9637 -197048,COc1ccc(CNC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.281751,10546 -197050,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.08580037,22917 -197069,COc1ccc(NC(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)c(OC)c1,0,0.16726089,18166 -197071,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1,0,0.2885741,10175 -197080,Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)c1C,0,0.13385126,20516 -197085,CC1CCCC(NS(=O)(=O)c2cccc3nsnc23)C1C,0,0.082164936,23021 -197094,COc1ccc(CNC(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.23607312,13281 -197100,CC(C)c1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.3199639,8590 -197111,CN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.115402654,21607 -197118,CC1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.11641968,21544 -197121,CCCN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccc(F)cc1,0,0.23100479,13604 -197123,Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)nc1,0,0.21686879,14583 -197125,Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2C)c1,0,0.13613534,20361 -197147,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.598963,1606 -197158,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccccn1,0,0.22712646,13873 -197185,COc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1,0,0.105254576,22123 -197194,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC1CCCCC1,0,0.22533803,14005 -197209,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1OC,0,0.2418373,12918 -197221,CCC(Oc1cccc(C)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.08904919,22804 -197248,CCN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.30833802,9155 -197255,CCc1ccc(C(=O)COC(=O)c2ccccc2OC)cc1,0,0.305936,9263 -197257,CC(Oc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.15026909,19404 -197293,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.25893858,11815 -197305,Cc1ccc(NC(=O)c2cc(NC(=O)/C=C\C(=O)O)ccc2N2CCCCC2)cc1,0,0.45750865,3947 -197331,CCn1c(=O)n(CC)c2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.34355682,7557 -197341,CN(c1ccc(C(=O)NCc2ccncc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.38985202,5831 -197346,O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.221858,14235 -197378,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1,0,0.14719969,19589 -197399,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1,0,0.3431139,7579 -197423,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.11376107,21696 -197427,CCN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.22129369,14276 -197440,CN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.17580009,17518 -197441,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.19770278,15924 -197447,Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1088673,21950 -197456,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,0,0.3045945,9332 -197460,O=C(NN1CC(C(=O)OCc2ccc(Br)cc2)CC1=O)c1ccccc1,0,0.14830011,19526 -197475,CCOP(=S)(OCC)SCCSCC,0,0.26287085,11605 -197483,Cc1cccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@]3(C)C2=O)c1,0,0.29222485,9975 -197491,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.2338771,13416 -197521,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(F)cc1,0,0.45073456,4109 -197523,CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.1505803,19377 -197527,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)n1,0,0.06594791,23437 -197533,COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1O,0,0.25792545,11875 -197545,CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c(C)n1,0,0.16772157,18124 -197548,CCc1[nH]nc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c1C,0,0.3341894,7984 -197562,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ccc(C(C)=O)s2)C1,0,0.2148451,14725 -197566,CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)n(C)n1,0,0.18784223,16663 -197571,Cc1ccc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)cc1N1CCNC1=O,0,0.3145624,8866 -197573,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.11600377,21571 -197585,CN(CCCC1CCCC1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.2480234,12514 -197589,CSCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.121194914,21276 -197613,CC(=O)NCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.07851474,23135 -197614,NC(=O)C1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.09127049,22714 -197618,Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.19016989,16495 -197620,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.09635958,22507 -197621,Cc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl,0,0.3435682,7553 -197622,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.13911733,20141 -197647,CC(C)n1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,0,0.1795365,17245 -197663,CC(NC(=O)c1ccco1)C(=O)N1CCCCC1,0,0.14377989,19818 -197664,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccncc2)cc1,0,0.16950513,17980 -197665,COc1ccc(N2CCOCC2)c(NC(=O)COc2cccc(C)c2C)c1,0,0.37597802,6333 -197667,CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15316845,19225 -197674,Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.33799013,7814 -197683,COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1,0,0.111367285,21825 -197687,CC1=C(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)OCCO1,0,0.24789664,12520 -197714,CSCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.11034297,21882 -197715,COc1ccc(Cc2nc3ccc(C(=O)NCCn4cccn4)cc3o2)cc1,0,0.3797448,6207 -197719,COc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccc(F)cc3)C2)cc1,0,0.15758906,18875 -197731,Cc1cccc(-n2ncc3c2CCCC3NC(=O)Cn2cccn2)c1C,0,0.25992674,11753 -197734,CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.11039532,21876 -197751,COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1,0,0.32813463,8232 -197752,Cc1ccc(OCc2cc(C(=O)N3CCN(C4CCCC4)CC3)no2)cc1C,0,0.15415065,19151 -197754,COc1ccc(OCc2cc(C(=O)N3CCCC(OC)C3)no2)c2ccccc12,0,0.28798226,10214 -197762,CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccccc3SC)on2)CC1,0,0.26080525,11704 -197782,COc1ccc(Cc2nc3ccc(C(=O)NCc4ncc(C)[nH]4)cc3o2)cc1OC,0,0.5224563,2646 -197795,COc1ccc(CCN2CC(C(=O)NCc3ccccc3)CCC2=O)cc1,0,0.15563142,19035 -197814,CC(C)(CNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)N1CCOCC1,0,0.07513555,23229 -197816,CC(C)Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)n(C)n1,0,0.15705152,18916 -197854,Cc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)n1,0,0.16420853,18387 -197865,CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCC3CCCO3)nnc12,0,0.10547208,22109 -197905,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.19725305,15953 -197907,CC1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12,0,0.16728733,18164 -197923,Cc1cccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)c1,0,0.08490376,22939 -197936,CC[C@@]12C(=O)N(c3cccc(C)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.054228146,23621 -197954,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCc1cccs1,0,0.13766542,20250 -197955,COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCN(C)CC3)nc(C)n12,0,0.1124195,21778 -197969,Cc1cc(C)c2nc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)sc2c1,0,0.19632728,16010 -197974,CC1CCCC(C)N1CCCNC(=O)c1csc2c1CCCCC2,0,0.20614724,15339 -197989,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3ccccc3)no2)(C(=O)O)CC1,0,0.2396978,13051 -197995,O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.60410744,1546 -197999,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.09325057,22628 -198015,CCC(NC(=O)c1cc(COc2ccc(F)cc2Cl)on1)c1ccncc1,0,0.4451502,4248 -198019,COc1ccc(Cc2nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3o2)cc1OC,0,0.33190587,8080 -198023,CC1(C)CC(NC(=O)C2CCC(=O)N(C3CC3)C2)CC(C)(C)C1,0,0.100069754,22347 -198026,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CN2CCCCC2=O)C1,0,0.1937594,16201 -198029,O=C(c1ccc(OC2CCN(Cc3cccc(F)c3)CC2)cc1)N1CCCCC1,0,0.19239236,16313 -198030,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1,0,0.20898472,15146 -198043,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccc(C)c1,0,0.3820547,6121 -198053,Cc1cccc(C)c1OCc1cc(C(=O)NCC2CCCCC2)no1,0,0.30279168,9427 -198055,COc1ccc2nc(CCN(C)C(=O)C3CCC(=O)N(Cc4cccc(F)c4)C3)[nH]c2c1,0,0.15518996,19074 -198060,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2cnccn2)C1,0,0.32875112,8203 -198075,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1,0,0.34645116,7412 -198078,COc1cccc(OCc2cc(C(=O)NCc3ccccn3)no2)c1,0,0.2834454,10470 -198088,Cc1ccc2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1,0,0.32767168,8249 -198090,CN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.3888653,5874 -198105,O=C(CCN1CCCCO1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.060682178,23544 -198107,Cc1cccc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1,0,0.1918099,16358 -198113,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c(Cl)c1OC,0,0.21852921,14473 -198115,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NC1CCCCCC1,0,0.09242522,22665 -198128,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1,0,0.10606567,22079 -198168,O=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.10900874,21936 -198176,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1,0,0.3981524,5558 -198183,O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.26758948,11321 -198190,CSc1ccccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1,0,0.24291655,12846 -198193,COc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1,0,0.09176517,22690 -198195,Cc1ccc(C)c(OCc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)no2)c1,0,0.33107138,8109 -198196,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1,0,0.0828874,23000 -198202,Cc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,0,0.16998598,17945 -198208,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1,0,0.3019145,9463 -198209,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Br)cc1,0,0.2091268,15138 -198211,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1,0,0.16937332,17990 -198218,COc1ccc(C(=O)NC(C)CCn2cccn2)cc1OC1CCN(C(C)C)CC1,0,0.23188144,13540 -198228,COc1ccc(/C=C/CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.34204575,7631 -198253,Cc1ccc(C)c(OCc2cc(C(=O)N3CCOCC3)no2)c1,0,0.17753287,17394 -198283,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccncc2)CC1,0,0.25195742,12259 -198288,Cc1ccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1,0,0.1649236,18329 -198297,COc1cccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)c1OC,0,0.107993804,21992 -198309,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(COC)C3)cc2)CC1,0,0.11055858,21865 -198331,Cc1cc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)cc(C)c1O,0,0.20923522,15130 -198339,O=C(Cn1cccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.13293137,20578 -198345,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.21578872,14660 -198363,CC(C)c1nc2cc(C(=O)N3CCN(c4cnccn4)CC3)ccc2o1,0,0.3829741,6089 -198374,O=C(c1ccoc1)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1,0,0.19438648,16152 -198384,O=C(NCc1ccccc1F)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.12366072,21127 -198392,O=C(CCN1CCCC1=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.11413234,21677 -198409,COc1cc2c(cc1OC)CN(C(=O)C1CCC(=O)N(CCCN3CCOCC3)C1)CC2,0,0.19326866,16238 -198426,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3csc(C)n3)C2)cc1C,0,0.24790789,12519 -198428,C#Cc1ccc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1,0,0.36976647,6588 -198443,CCn1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.13187797,20648 -198454,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2F)CC1,0,0.26401323,11546 -198455,Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1,0,0.35039765,7265 -198456,COc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1,0,0.31516084,8835 -198485,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.5837433,1782 -198493,Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,0,0.4374096,4455 -198496,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(C)cc3)nc2s1,0,0.13056506,20732 -198501,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3cc(C)cc(C)c3)nc2s1,0,0.1084066,21976 -198506,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3OC)nc2s1,0,0.15114427,19344 -198524,Cc1cc(F)ccc1NS(=O)(=O)c1c(C(=O)N2CCOCC2)c(C)n(C)c1C,0,0.29807216,9661 -198527,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1F,0,0.21799241,14506 -198532,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c(Cl)c1,0,0.26035637,11730 -198536,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1,0,0.17670213,17452 -198562,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1,0,0.22620797,13940 -198577,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCCC1,0,0.3227867,8464 -198625,CCOc1cc(CNS(=O)(=O)c2cn(C)cn2)cc(OCC)c1OCC,0,0.30927896,9103 -198627,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1,0,0.5147306,2777 -198640,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.2975891,9688 -198647,Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCCC1,0,0.3242497,8402 -198659,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccccc2Cl)c(C)n1C,0,0.3037286,9378 -198670,COC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c[nH]1,0,0.20225598,15628 -198688,Cc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)cc1,0,0.11309279,21734 -198698,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCCc2ccccc2)c(C)n1C,0,0.2542042,12109 -198709,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2ccccc2)c(C)n1C,0,0.31797794,8693 -198716,O=C(CCn1cccn1)Nc1ccc2c(c1)OCO2,0,0.21899869,14432 -198720,O=C(CCn1cccn1)Nc1ccc2c(c1)OCCO2,0,0.24453127,12743 -198728,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.1692947,17997 -198741,COC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1,1,0.36261767,6846 -198746,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2)on1,0,0.34867415,7322 -198748,NS(=O)(=O)c1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1,0,0.52441716,2615 -198758,Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,1,0.679892,871 -198795,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCC1,0,0.3227867,8465 -198813,Cc1ccc(S(=O)(=O)C(CNC(=O)C(C)C)c2cccs2)cc1,0,0.15964067,18735 -198817,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2277221,13837 -198828,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC,0,0.52148825,2667 -198830,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3)cc21,0,0.13396327,20509 -198834,O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4F)CC3)ccc2c1)N1CCCCC1,0,0.21791182,14514 -198842,Cc1nn(CCC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCCCC1,0,0.1349093,20443 -198844,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.13876121,20169 -198848,CSc1cccc(NS(=O)(=O)c2cn(C)cn2)c1,0,0.30898976,9125 -198853,O=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)NCc1ccccc1Cl,0,0.059491087,23556 -198872,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.31750023,8714 -198894,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)co1,0,0.531341,2512 -198919,CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.26370716,11565 -198947,CCN1CCN(S(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1,0,0.28807056,10208 -198954,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.65021497,1097 -198955,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCc3ccco3)c2)on1,0,0.468285,3724 -198962,CC(=O)Nc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.25661543,11967 -198967,Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.3400393,7713 -198990,CCOc1nc2cnccc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O,0,0.24354082,12806 -198998,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccc(N(C)C)cc1,0,0.20503388,15421 -199014,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)on1,1,0.3842329,6039 -199015,CN(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.17050464,17911 -199018,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2NC1=O,0,0.14470501,19757 -199021,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1,0,0.25474352,12073 -199032,CC(CNC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.36382294,6800 -199038,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Cl)c1,0,0.21923096,14420 -199039,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NCC1CCN(C2CCCC2)C1,0,0.091236405,22716 -199046,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3)nn12,0,0.19671547,15990 -199071,COCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.095281206,22538 -199073,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1,0,0.26368013,11566 -199081,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.090572186,22751 -199085,Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-],0,0.34332523,7568 -199090,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3OC)CC2)cc1,0,0.17703226,17428 -199101,COc1ccc(CCNC(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)cc1OC,0,0.35217798,7196 -199106,Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.23905864,13093 -199131,CCN1CCN(CCCNC(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)CC1,0,0.35575008,7068 -199152,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)ncn3n2)cc1,1,0.2811859,10578 -199154,CSc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.17657204,17465 -199170,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.0916901,22693 -199178,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.13771859,20246 -199184,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.091129914,22721 -199196,CCCNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.5535611,2155 -199200,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C,0,0.11768425,21475 -199222,Cc1cc(NC(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)no1,0,0.22543813,13998 -199226,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1c(F)cccc1F,0,0.4410456,4355 -199254,Cc1cnc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1,0,0.30527037,9300 -199276,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C,1,0.95026845,23 -199293,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccccn2)C1,0,0.2542563,12104 -199308,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccncc2)C1,0,0.25903457,11806 -199327,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(N(C)C)s2)CC1,0,0.34341303,7564 -199337,COc1ccc(OCc2cc(C(=O)NCC3(C)COC3)no2)c(Cl)c1,0,0.31021798,9061 -199345,CCOc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1,0,0.45268402,4042 -199353,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCC3)cc2)CC1,0,0.116462454,21541 -199369,CSCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.08902668,22807 -199377,CC(C)(CN1CCCC1)NC(=O)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.14134668,19985 -199383,CN(CC1CCOCC1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.37241727,6476 -199402,COc1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)c(F)c1,0,0.4181857,4985 -199403,COc1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1,0,0.14746284,19578 -199419,CC(C)CCN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.19087797,16433 -199420,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.15005247,19419 -199437,COc1ccc(C(=O)N(C)C2CCCc3ccccc32)cc1OC1CCN(C(C)C)CC1,0,0.37557995,6346 -199438,CC(=O)c1cc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cs1,0,0.1460764,19666 -199440,Cn1c(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)nc2ccccc21,0,0.14622171,19655 -199445,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)s1,0,0.32597008,8329 -199448,COC(=O)CCC(C)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.13584393,20381 -199491,COc1ccc(OCc2cc(C(=O)N3CCOCC3)no2)c(Cl)c1,0,0.17359342,17665 -199499,O=C(NCCN1CCNC1=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09062736,22748 -199503,CSCC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.18519908,16860 -199527,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cscn3)C2)CC1,0,0.15364334,19196 -199534,CC(=O)c1cccc(OCc2cc(C(=O)NCc3nc(C)c(C)s3)no2)c1,0,0.4642416,3805 -199537,COc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC,0,0.15535715,19062 -199558,CC1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.15163538,19321 -199581,CCOC(=O)C1CCN(C(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)CC1,0,0.081670836,23032 -199601,COc1ccccc1CNC(=O)C(C)n1cccc1C(=O)c1ccccc1,0,0.19783974,15913 -199605,CCC1CCCCN1CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.13366564,20524 -199622,CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O,0,0.106324956,22064 -199623,CCc1cccc(C)c1NC(=O)CSc1nc2ccncc2[nH]1,0,0.1906127,16457 -199638,CCN(CC1CCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.20641756,15317 -199642,Cc1n[nH]c(C)c1CN(C)C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.2336443,13426 -199646,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)cn1,0,0.15810463,18841 -199665,COc1ccc(C(=O)N2CCCC(O)C2)cc1OC1CCN(C(C)C)CC1,0,0.19666545,15994 -199666,COCC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.16556573,18287 -199669,Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12,0,0.0929674,22642 -199681,COc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,0,0.13256496,20606 -199685,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCN(c2ccccn2)CC1,0,0.22686271,13897 -199692,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCCC1,0,0.16627313,18230 -199712,COc1cccc(OCc2cc(C(=O)N3CCN(C4CCCCC4)C(=O)C3)no2)c1,0,0.13524215,20423 -199730,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1cc([N+](=O)[O-])ccc1F,1,0.70108837,738 -199742,CSCCCN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.17862184,17307 -199758,COc1ccnc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)c1,0,0.09099444,22729 -199771,CC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)OCCO1,0,0.2106197,15032 -199782,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.36769837,6663 -199809,CC(Cc1ccc(Cl)cc1)N1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.17836095,17331 -199815,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(C2CCC2)CC1,0,0.20333953,15535 -199820,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1,0,0.1393218,20123 -199824,O=C1CCCCN1CC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.06973908,23341 -199865,Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2nccn12,0,0.12125748,21273 -199882,COCc1ccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)o1,0,0.11809777,21454 -199889,COc1cccc(CN2CC(C(=O)NCC3CCOCC3)CCC2=O)c1,0,0.1315466,20665 -199890,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCn2cncn2)cc1,0,0.22565407,13983 -199891,CCc1nn(CCCC(=O)NCc2cc(Br)ccc2OC)c(=O)c2cc3occc3n12,0,0.2029398,15576 -199894,CCCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1,0,0.4744889,3581 -199897,Cc1cccc2c1cnn2C(=O)CCC(=O)NC1CCCCC1,0,0.09812997,22434 -199898,COc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.1344433,20477 -199903,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccno2)c(F)c1,0,0.11095313,21846 -199908,CCCOC1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1,0,0.13154246,20666 -199943,COc1cc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc(OC)c1OC,0,0.40627065,5300 -199958,O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2CC[C@H]1C2,0,0.21338795,14823 -199982,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2sccc2C1,0,0.32883477,8201 -199996,CN(CCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.14684023,19616 -200005,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1,0,0.09706293,22475 -200011,Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cn1,0,0.1183668,21440 -200019,CCC(C(=O)N1CCC(C(N)=O)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.110764936,21858 -200029,Cc1cc(C)c(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c(C)c1,0,0.21028094,15059 -200038,Cc1cc(-c2nnc(CCC(=O)NCc3ccc(OC(F)(F)F)cc3)o2)no1,0,0.22613221,13948 -200049,CCc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.4697309,3688 -200084,CCc1nn(C(CC)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.1579463,18853 -200091,COc1cccc(-c2cccc(NC(=O)C3CCN(C4CCC4)CC3)c2)c1,0,0.24860343,12486 -200130,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)ccc21,0,0.08446021,22952 -200137,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cs1,0,0.1130104,21739 -200162,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCCCC3)ccc21,0,0.06922161,23353 -200163,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccc(Cl)cc3)cc2s1,0,0.22678943,13902 -200169,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4Br)C3)sc2n1,0,0.20430668,15485 -200183,CCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.3655507,6741 -200187,O=C(Nc1ccc(Cl)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.21462147,14742 -200207,CCc1nn(C(C)C(=O)N(C)Cc2ccccc2)c(=O)c2cc3occc3n12,0,0.16159725,18597 -200218,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3ccccc3C)sc2n1,0,0.29512426,9818 -200236,CCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.16534999,18302 -200239,COc1ccccc1OC(C)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.23177879,13552 -200257,Cc1ccccc1NC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1,0,0.15324038,19221 -200265,O=c1ccc2cc(S(=O)(=O)NCc3ccccc3)ccc2[nH]1,0,0.37708443,6293 -200270,CCC1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.30073205,9528 -200279,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1,0,0.2895581,10125 -200286,Cc1nnsc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.1966232,15995 -200291,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2c(C)noc2C)cc1C,0,0.17210619,17764 -200308,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.18849237,16604 -200309,Cc1ccc(C)c(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.26468927,11504 -200322,CC1CCCC(C)N1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.13762592,20254 -200359,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4OC)ncn3n2)cc1,0,0.3031337,9405 -200369,CCCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1,0,0.16427653,18380 -200371,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.14614356,19662 -200381,COCc1cc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC,1,0.5368313,2440 -200382,CC(C)c1ccc(NC2CCCN(C(=O)CCc3ccccn3)C2)cc1,0,0.13752043,20261 -200390,COc1ccc(OCC(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1,0,0.14706403,19597 -200394,COc1ccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.16332784,18464 -200397,Cc1cccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.19066967,16453 -200398,CCCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.20916927,15135 -200401,CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1,0,0.28620434,10304 -200425,CC(=O)c1ccc(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)cc1,0,0.13483965,20449 -200427,CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)c3ccc(C)cc3)cc21,0,0.37664503,6308 -200431,Cn1nc(C(=O)N2CCN(c3ccccc3F)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.37272495,6458 -200435,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.14597459,19674 -200436,CC1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.33565414,7914 -200437,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.2845075,10410 -200455,O=C(CCn1cncn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.10067304,22312 -200464,COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12,0,0.59898454,1605 -200468,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C,0,0.23247346,13505 -200500,CN(CCCNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)Cc1ccccc1,0,0.059850022,23550 -200522,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ncccc3C)cc21,0,0.18183482,17085 -200550,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.41254938,5135 -200572,COc1ccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccc(C)cc43)CC2)cc1,0,0.21493709,14716 -200592,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.33963454,7732 -200597,Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)c1,0,0.27872053,10697 -200599,CCN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)c1ccccc1,0,0.24469127,12733 -200600,COc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1O,0,0.4459268,4231 -200608,CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.1774696,17399 -200615,COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)c(OC)c1,0,0.37188143,6497 -200623,COc1ccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)cc1,0,0.1501676,19411 -200625,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(OCC)cc1,0,0.4604635,3874 -200633,O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,0,0.7234127,611 -200643,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1,0,0.40397403,5382 -200689,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1OC,0,0.3054792,9289 -200697,Cc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.19708884,15967 -200709,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC,0,0.27033472,11178 -200712,Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.23717734,13204 -200725,Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)cc1,0,0.7389564,516 -200743,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1C,0,0.2914213,10028 -200746,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.10521581,22125 -200757,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1512134,19341 -200771,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.0986311,22410 -200782,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.3637032,6806 -200787,CN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.14518796,19719 -200796,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2N1,0,0.20562531,15376 -200801,CCc1ccc2oc(C(=O)Nc3nonc3C)c(C)c2c1,0,0.48319626,3399 -200804,CCc1nonc1NC(=O)c1oc2ccc(C)cc2c1C,0,0.5439966,2315 -200811,CCc1nonc1NC(=O)c1oc2ccccc2c1C,0,0.4527583,4040 -200821,CCOc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1,0,0.27051392,11171 -200829,O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCOCC1,0,0.08090217,23057 -200830,CSc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.114939004,21636 -200841,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.15943195,18752 -200862,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1,0,0.47954458,3469 -200870,CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)CC1,0,0.24213247,12901 -200878,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.113749094,21699 -200898,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c1,0,0.3419671,7634 -200899,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc(OC(F)(F)F)cc1,0,0.22162075,14250 -200901,COc1ccc(C(CNC(=O)COc2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1,0,0.23651655,13251 -200902,COc1ccc(C(CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1,0,0.385624,5978 -200907,CCc1nonc1NC(=O)c1oc2ccc(Br)cc2c1C,0,0.5439966,2316 -200922,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1,0,0.21287563,14864 -200954,Cc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.07049169,23322 -200961,COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.120482616,21318 -200976,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccn2)CC1,0,0.33673996,7865 -201045,CC#CC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.13898651,20150 -201050,CSc1ccc(C(=O)C2CCCN(C(=O)Cn3cnnn3)C2)cc1,0,0.12336417,21152 -201055,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1,0,0.2687042,11261 -201056,CSc1ccccc1OCc1cc(C(=O)NCc2cccc(C)n2)no1,0,0.35424644,7123 -201059,CSc1ccccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.18983746,16515 -201063,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)c(OC)c1,0,0.1552478,19068 -201070,CC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.10936144,21921 -201079,COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc(OC)c1,0,0.09952154,22369 -201084,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)CC1,0,0.19389886,16189 -201086,COc1ccccc1CNC(=O)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.28787422,10217 -201094,CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccccc3C)c2)SCCO1,0,0.19588609,16037 -201103,CC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O,0,0.27566388,10857 -201137,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC,0,0.53529584,2460 -201141,CCN1CCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)CC1,0,0.22941186,13714 -201152,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.14631715,19648 -201156,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N(C)Cc3ccccc3)cc2CC1C,0,0.10856231,21967 -201171,CC1=C(C(=O)Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2C)SCCO1,0,0.23794948,13159 -201178,Cc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.22640516,13930 -201181,CCN(CC)CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.20198955,15650 -201216,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1,0,0.29196563,9992 -201261,COc1ccc(-n2nc3c(N4CCC(C(=O)NC5CCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.2622198,11637 -201262,CCN(c1ccccc1)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.36184645,6881 -201277,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4F)cc3[nH]c2=O)cc1,0,0.4915262,3223 -201287,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccc(F)cc4)cc3[nH]c2=O)cc1,0,0.4019037,5444 -201304,CC1=C(C(=O)Nc2ccc(CC(=O)NCc3ccccc3C)cc2)SCCO1,0,0.19493803,16114 -201314,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc(C)n3n2)cc1,0,0.51067483,2863 -201327,CC(NC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccccc1,0,0.22227696,14213 -201338,COc1ccc(CCNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1OC,0,0.1419684,19936 -201339,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c[nH]1,0,0.16077532,18665 -201346,COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c[nH]1,0,0.15334918,19211 -201351,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)cc1,0,0.30026275,9554 -201366,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCC(C)c1ccccc1)CC(C)O2,0,0.15431233,19142 -201370,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OC,0,0.0593904,23559 -201393,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.5183877,2716 -201398,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.31508964,8841 -201405,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.3219327,8506 -201406,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.10671559,22044 -201417,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.34487242,7489 -201420,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.3929864,5723 -201455,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.19375429,16202 -201462,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCC(C)CC4)CC3)cc2CC1C,0,0.11654803,21536 -201489,Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(F)cc3)s2)CC1,0,0.3469948,7384 -201491,COC(=O)c1cc(S(=O)(=O)NCc2cccs2)c[nH]1,0,0.18584411,16806 -201511,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1C,0,0.18265942,17033 -201524,CCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)cc1OCC,0,0.06474229,23463 -201527,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCCCC1,0,0.039214604,23731 -201528,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2,0,0.044148326,23704 -201537,COc1cccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)c1,0,0.1533567,19210 -201556,COc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c(OC)c1,0,0.36493573,6768 -201564,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1,0,0.28745553,10232 -201566,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.17460923,17594 -201578,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cn1C,0,0.14151108,19968 -201595,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(C)c1,0,0.19048244,16463 -201610,CCC1CN(C(=O)N2CCC(C(=O)NCc3cc(OC)c(OC)c(OC)c3)CC2)c2ccccc2O1,0,0.28188398,10538 -201623,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.16274185,18497 -201625,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4C)CC3)cc2CC1C,0,0.13882445,20166 -201631,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC(C)C4C)CC3)cc2CC1C,0,0.13977754,20081 -201640,COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1,0,0.11534297,21609 -201648,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1F,0,0.16178602,18575 -201652,Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)CC1,0,0.2676624,11316 -201660,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1OC,0,0.23791341,13161 -201672,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c[nH]1,0,0.26046604,11722 -201675,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.112863444,21748 -201677,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O,0,0.2431952,12824 -201686,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC,0,0.21293183,14857 -201691,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(F)ccc3F)cc2NC1=O,0,0.24104004,12978 -201705,CC1CN(C(=O)CCC(=O)NCCCN2C(C)CCCC2C)c2ccccc2O1,0,0.080889456,23058 -201712,COc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1,0,0.15809883,18842 -201747,Cc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)cc1C,0,0.36817363,6645 -201758,O=C1CSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2N1,0,0.259186,11792 -201767,COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OC,0,0.35946932,6956 -201773,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,0,0.47138053,3657 -201774,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(C)c1C)OCC(=O)N2,0,0.36266494,6842 -201780,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1C,0,0.26558143,11451 -201785,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.12776013,20901 -201791,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)cc4C)C3)cc2CC1C,0,0.19439587,16151 -201806,CCOc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.24888907,12467 -201811,O=C(COc1ccc(F)cc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.1066371,22049 -201828,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br,0,0.1622157,18543 -201832,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCCC3)cc2NC1=O,0,0.19701713,15971 -201849,COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c[nH]1,0,0.18696252,16736 -201865,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1,0,0.29304248,9914 -201868,COc1ccccc1CNC(=O)CCC(=O)n1ncc2cc(C)ccc21,0,0.1847858,16887 -201871,COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1,0,0.43322068,4562 -201872,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.18898393,16566 -201881,COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.31744274,8719 -201892,Cc1cc(C)cc(NS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.34005448,7712 -201894,CC(=O)c1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.2742427,10928 -201897,COc1cc(OC)c(NS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,0,0.51081073,2859 -201906,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.24221319,12894 -201916,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.38673475,5938 -201922,CC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.33375204,8003 -201953,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)cc2NC1=O,0,0.249949,12395 -201966,NC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1,0,0.43568718,4496 -201971,COc1ccc(OC)c(CCNC(=O)CCCC(=O)n2ncc3cc(C)ccc32)c1,0,0.18320408,17002 -201975,COc1cccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)c1OC,0,0.22169739,14245 -201981,Cc1onc(-c2ccccc2)c1C(=O)N1CCCCCC1,0,0.26668552,11377 -201984,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1C,0,0.20869157,15166 -201994,O=C(N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccco1,0,0.061743107,23521 -202014,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.14839627,19518 -202055,Cc1ccccc1OC(C)C(=O)Nc1cccnc1,0,0.16860095,18061 -202056,CCc1cc2c(=O)n(CC(=O)NC3CCCCC3)cnc2s1,0,0.24168935,12930 -202059,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC1CCC(C)CC1,0,0.24628885,12623 -202064,Cc1cc2c(cc1S(=O)(=O)NCC(C)c1ccccc1)n(C)c(=O)c(=O)n2C,0,0.095626965,22527 -202077,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCC1,0,0.112702034,21760 -202087,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(F)c(F)cc1Cl,0,0.2611594,11682 -202088,Cc1nnc(SCC(=O)NC2CC2)n1-c1ccccc1,0,0.10056519,22319 -202096,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)CC1,0,0.43080902,4633 -202101,CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1,0,0.18649998,16766 -202104,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.30811,9171 -202105,CCN(Cc1ccccc1)S(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C,0,0.28682494,10269 -202118,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1,0,0.20801006,15206 -202152,O=C(N/N=C/c1ccc(O)cc1)c1cc(C2CC2)[nH]n1,0,0.6388085,1183 -202158,COc1cc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc(OC)c1,0,0.11999822,21345 -202171,O=C(COc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.2767672,10803 -202182,O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.10139575,22278 -202190,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(Sc2ncn[nH]2)c1,0,0.5305258,2528 -202192,CC(C)c1ccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.13695718,20312 -202206,COc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.12563841,21024 -202224,CC(=O)c1cccc(OCc2cc(C(=O)N3CCSCC3)no2)c1,0,0.18496934,16876 -202229,COc1cc(C)ccc1OCc1cc(C(=O)N2CCC(c3ccc(F)cc3)C2)no1,0,0.28928477,10135 -202238,O=C(Nc1cccc(NC(=O)C2CCCO2)c1)C1CCCO1,0,0.19281764,16279 -202247,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1)c1ccco1,0,0.16440207,18372 -202252,O=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1,0,0.12029508,21332 -202261,O=C(Nc1ccccn1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.14650026,19640 -202262,O=C(NCCc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.15196435,19300 -202266,O=C(NCc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.17509271,17570 -202278,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)nc1,0,0.18676804,16749 -202317,CCC(C)c1ccccc1NC(=S)NC(=O)c1ccco1,0,0.33053264,8136 -202318,Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C,0,0.10962607,21906 -202323,O=C(O)C1CC=C(Cl)CC1C(=O)NC1CCCCC1,0,0.20961036,15107 -202339,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1,0,0.24607551,12640 -202348,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.23911932,13090 -202356,O=C(Nc1cccnc1Cl)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.15963382,18737 -202360,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)o1,0,0.17014264,17936 -202385,CN(C)S(=O)(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.09433121,22575 -202389,CCOC(=O)N1CCN(C2CCCN(C(=O)c3cccc(N(C)C)c3)C2)CC1,0,0.09676489,22493 -202401,CC(=O)N1c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2CC1C,0,0.3137515,8899 -202406,CC(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.12671128,20961 -202424,CC(CNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)c1ccccc1,0,0.30553213,9285 -202439,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1,0,0.36164477,6887 -202449,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1Br,0,0.30989018,9081 -202454,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.1459439,19675 -202455,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc(Br)c2)cc1,0,0.1614134,18613 -202461,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,0,0.38822848,5899 -202471,CC(C)c1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1,0,0.41889626,4962 -202474,Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1CC(=O)NCC1CCCO1)n2C,0,0.37506884,6366 -202483,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCCN2CCCC2=O)C1,0,0.18578975,16808 -202520,CCC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.21737354,14553 -202527,Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)c1cccnc1O2,0,0.21351504,14815 -202528,CC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.18654907,16760 -202542,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccccn1,0,0.568321,1979 -202564,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(C)cc1,0,0.28654754,10283 -202570,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.20428735,15488 -202595,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1,0,0.25669804,11957 -202603,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc1,0,0.1985321,15868 -202605,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.07393284,23250 -202610,O=C(Nc1ccccc1Cl)c1cccc(NC(=O)c2cccs2)c1,0,0.40613055,5304 -202621,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.13124366,20688 -202656,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12,0,0.19421302,16169 -202666,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCc1ccc(F)cc1,0,0.15662377,18949 -202671,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4C)CC3)cc2CC1C,0,0.17300119,17704 -202682,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)cc1,0,0.2063296,15323 -202688,O=C(N/N=C/c1ccccc1O)C(=O)N1CCCCCC1,1,0.7441748,489 -202690,COc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O,0,0.22221832,14216 -202711,COc1ccccc1N1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.26573807,11440 -202720,CCOC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.1234553,21141 -202735,Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.16964705,17973 -202745,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)nc1,0,0.24108855,12975 -202747,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.09305565,22635 -202748,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.15856491,18809 -202769,COCC1CCCCN1C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.16009423,18705 -202771,Cc1cccc2[nH]c(CN(C)C(=O)C3CCC(=O)N(CCc4ccccc4)C3)nc12,0,0.17952001,17247 -202776,Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1,0,0.74474686,484 -202783,O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(F)c3F)CC2)c(F)c1,0,0.37038046,6555 -202794,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1,0,0.27862534,10700 -202809,COc1ccc(NC2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1OC,0,0.28787008,10219 -202816,COc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1OC,0,0.36882094,6622 -202818,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.14301702,19874 -202823,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.22765787,13841 -202855,O=C(NCc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.14785798,19556 -202856,CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1,0,0.20143431,15691 -202863,Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,0,0.17827322,17342 -202873,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1,0,0.17453492,17606 -202883,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.24364161,12802 -202889,COc1ccccc1C(=O)Nc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1,0,0.09721127,22472 -202893,Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1,1,0.7084271,695 -202901,Cc1ccc(NC2CCCN(C(=O)C3CCCC3)C2)cc1C,0,0.21004614,15079 -202906,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)nc(C)n1,0,0.27683246,10797 -202937,Cc1ccc(-c2noc(CNC(=O)COc3ccccc3C)n2)cc1,0,0.19795325,15900 -202941,Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCCC1,0,0.068768375,23367 -202945,CCCSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11551733,21598 -202961,NC(=O)C1CCN(C(=O)NC(=O)c2ccccc2)CC1,0,0.15673825,18939 -202963,COc1ccc(S(=O)(=O)NC(C)C(=O)NC2CC2)cc1C,0,0.14145282,19975 -202970,O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18017758,17201 -202972,O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)o1,0,0.10017951,22339 -202980,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(C)cc2)c1,0,0.24285404,12849 -202988,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccs1,0,0.14192753,19944 -202993,CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.17900184,17281 -202999,Cc1nnc(SCC(=O)NC2CC2)s1,0,0.14692912,19609 -203020,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)cc1,0,0.12607422,20995 -203029,CSc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.22678705,13903 -203034,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(C)OC(C)C3)CC2)cc1,0,0.16390587,18410 -203041,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.38879514,5880 -203075,O=C(Nc1nncs1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.14433531,19784 -203084,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C)cc1,0,0.14556462,19703 -203088,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.5170905,2740 -203100,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccccc1O,0,0.34479994,7491 -203101,CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.18598539,16797 -203106,CCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC,0,0.06164903,23523 -203116,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.13526057,20419 -203128,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccco1,0,0.25792623,11874 -203140,CN1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2Cl)CC1,0,0.16675286,18193 -203144,Cc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,0,0.19921122,15832 -203152,Cc1ccc(C)c(OC(C)C(=O)Nc2nccs2)c1,0,0.21155445,14958 -203155,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1,0,0.15443544,19135 -203157,O=C(CCNS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.121720135,21250 -203159,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)c(C)c1,0,0.20921442,15133 -203161,CCC1CCCCN1C(=O)COc1ccc2c(c1)OCO2,0,0.14823127,19531 -203177,Cc1cccn2c(=O)c3cc(C(=O)N4CCOCC4)n(C)c3nc12,0,0.7892338,300 -203183,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccco4)cc3)CC2)cc1,0,0.3312748,8102 -203198,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.110995494,21843 -203200,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.1147786,21647 -203267,CCOc1cc(Br)c(COc2ccc(C)nc2[N+](=O)[O-])cc1OCC,0,0.5844871,1777 -203270,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O,0,0.19004647,16500 -203273,O=C(OCc1ccc(Br)cc1F)c1cc2ccccc2oc1=O,0,0.3701711,6568 -203290,CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2CC,0,0.4233407,4834 -203318,COc1cc(C(=O)OC2CCOC2=O)c([N+](=O)[O-])cc1OC,0,0.4417063,4340 -203321,C=CCN(CC=C)Cc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.48373732,3392 -203346,Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.13461666,20461 -203359,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.2387678,13110 -203371,COc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.102827385,22223 -203373,Cc1ccsc1C(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)c1csnn1,0,0.12307195,21174 -203380,Cc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3)C2)n1,0,0.39516237,5653 -203381,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.11114788,21835 -203407,O=C(Nc1ccc(Br)cc1)c1cccc(-n2cnnn2)c1,0,0.30303508,9413 -203413,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.15658766,18953 -203423,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.195187,16093 -203448,CCc1cc2ccc(C)c(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.3651973,6758 -203462,Cc1cccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1,0,0.21823728,14488 -203477,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.10857295,21965 -203481,Cc1cc(S(=O)(=O)NCCc2ccccc2)ccc1-n1cnnn1,0,0.22911276,13736 -203492,Cc1ccsc1C(C(=O)NCc1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.2108631,15010 -203531,O=C(COC(=O)c1ccco1)c1ccccc1,0,0.10767954,22001 -203532,Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-],0,0.39540598,5640 -203542,Cc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.22273348,14187 -203547,Cc1cccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)c1,0,0.2155211,14684 -203552,CCOC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.12880257,20831 -203556,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCC(C)CC2)cc1,0,0.12363944,21129 -203569,CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1,0,0.32530135,8354 -203575,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)s1,0,0.12666056,20964 -203579,Cc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,0,0.23852767,13126 -203581,Cc1cccc(C(=O)NCCNC(=O)c2cccnc2)c1,0,0.18677807,16748 -203584,O=C(NCCNC(=O)c1ccccn1)c1ccc(F)cc1,0,0.22587585,13971 -203585,Cc1ccccc1C(=O)NCCNC(=O)c1ccccn1,0,0.18898407,16565 -203626,CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.16445525,18367 -203635,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCCC1,1,0.45083848,4103 -203644,O=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccco2)cc1,0,0.6099223,1471 -203649,CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1,0,0.12294937,21181 -203699,CCC(=O)NCCc1nc2cc(NC(=O)c3ccco3)ccc2n1C,0,0.1937391,16203 -203701,Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nncs1,0,0.1341224,20495 -203703,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1,0,0.1314581,20673 -203707,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1,0,0.084029764,22967 -203732,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.062001504,23516 -203736,O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1,0,0.21698983,14576 -203745,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)c(C)c1,0,0.39841467,5552 -203748,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.31900206,8641 -203755,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.23411682,13394 -203769,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,0,0.13201521,20639 -203783,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.14210904,19928 -203795,CCCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.31035602,9057 -203802,O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1,0,0.37027308,6561 -203809,COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1,0,0.31012735,9068 -203811,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.34430036,7523 -203815,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1,0,0.36462077,6776 -203821,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,0,0.13884328,20165 -203822,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.16735294,18159 -203831,COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.17910412,17275 -203835,CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.094878,22550 -203836,CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.19406089,16177 -203843,COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1,0,0.5639446,2033 -203848,CC1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.17526285,17558 -203849,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCc1ccccc1,0,0.112230375,21787 -203868,COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)C(C)(C)O3)c1,0,0.067836605,23389 -203892,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1OC,0,0.14359495,19837 -203896,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.08060881,23070 -203898,O=C(CCc1ccccc1)NNC(=O)COc1ccc(Br)cc1,0,0.2043073,15484 -203915,CCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1,0,0.17496727,17578 -203929,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1)c1ccccc1,0,0.25006813,12382 -203940,CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccccc2)c1,0,0.084998675,22938 -203952,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.17419553,17633 -203957,COc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.18124454,17127 -203959,Cc1ccc(NC(=O)CN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.11809931,21453 -203964,O=C(Nc1ccc(F)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.23615526,13273 -203977,Cc1ccc2c(c1)N(CC(=O)N1CCN(C3CCCCC3)CC1)C(=O)CO2,0,0.08864958,22821 -203995,CC(C)N(C(=O)Cn1c(SCC(=O)NC2CC2)nc2ccccc21)C(C)C,0,0.15630183,18981 -204009,CC(=O)Nc1ccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.31268752,8946 -204029,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1OC,0,0.29042745,10070 -204040,COc1ccc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.41623518,5038 -204048,Cc1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c(Br)c1,0,0.20473914,15455 -204051,O=C(NCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.1327966,20586 -204072,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.17036991,17919 -204081,O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCCCC3)cccc12,0,0.34096602,7677 -204089,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nccs1,0,0.39374515,5701 -204094,CCc1c(C)nc(N)n2c(SCC(=O)NC3CCCCC3)nnc12,0,0.09410975,22585 -204099,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C(C)C)O2,0,0.13912675,20140 -204126,Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(F)cc1,0,0.16130222,18625 -204128,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2ccco2)c1N,0,0.28304636,10486 -204132,Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.097712904,22449 -204133,CC(C)c1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.35949177,6954 -204143,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccco1,0,0.2438664,12792 -204157,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)cc1,0,0.75099987,464 -204161,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.21879904,14445 -204167,Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.13840106,20190 -204179,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.97487664,5 -204180,COc1c(C)cc(S(=O)(=O)NCc2ccco2)c(C)c1C,0,0.4158587,5054 -204181,O=C(O)c1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.1635498,18444 -204191,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11484943,21641 -204206,CCOc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.11759146,21483 -204217,CC(C)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.123324625,21154 -204220,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.12037075,21326 -204222,COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc(Cl)c2C)c1,1,0.3516741,7216 -204231,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCCC1,0,0.15411495,19156 -204289,O=C(CNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.17597117,17507 -204290,Cc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.08372251,22975 -204311,COc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.39087948,5787 -204312,COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccc3OC)cn2)cc1,0,0.51705307,2742 -204322,Cc1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1C,0,0.21971063,14384 -204330,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.12481467,21068 -204339,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CC3)CC2)cc1,0,0.14336799,19856 -204350,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.2449061,12722 -204355,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccs1,0,0.35871172,6980 -204356,O=C(CSc1nncn1-c1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.17550182,17544 -204358,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.08469104,22943 -204363,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)cc2)cc1OC,0,0.40485537,5350 -204364,COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.29552436,9798 -204385,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Cc1ccccc1,0,0.4172186,5010 -204389,O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1nnn2Cc1cccc(F)c1,0,0.18975355,16521 -204390,COc1ccc(CNC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,0,0.36862686,6629 -204424,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCOCC1,0,0.13776925,20242 -204428,O=C(NC1CCN(C(=S)Nc2ccc(F)cc2)CC1)c1ccco1,0,0.1602062,18699 -204430,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCC1,0,0.16567665,18280 -204432,Cc1cc(NC(=O)COc2ccc3ccccc3c2)no1,0,0.29604518,9762 -204448,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.09458001,22569 -204468,O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1cccs1,0,0.4183056,4982 -204514,CCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1,0,0.14197573,19935 -204540,COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.2591248,11797 -204549,Nc1nonc1C(=O)NCCNC(=O)c1ccc(Cl)cc1,0,0.2404588,13006 -204556,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1C,0,0.09439297,22574 -204578,CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.07453724,23240 -204581,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.33351353,8017 -204585,CCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])o1,0,0.7807007,343 -204586,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.22812681,13813 -204587,COc1ccccc1CN(C(=O)c1cnccn1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.3058709,9265 -204594,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1,0,0.11560657,21593 -204600,COCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.15029737,19401 -204601,CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1,1,0.35497212,7100 -204626,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)CC1,0,0.3485435,7328 -204644,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.14527161,19712 -204647,CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2ccco2)nc1C,0,0.07949631,23098 -204650,CSc1nsc(SCC(=O)Nc2ccccc2C(=O)O)n1,0,0.06883312,23362 -204657,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.15720531,18904 -204666,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.17673925,17450 -204671,COc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.11784608,21466 -204684,CN1CCN(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.1829022,17016 -204689,CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,0,0.5396935,2394 -204698,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.091267824,22715 -204706,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.06638151,23424 -204713,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.27303717,11030 -204757,O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10089331,22301 -204760,O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)CC1,0,0.57281446,1922 -204761,O=C(NCc1cccnc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.15277469,19254 -204773,N#Cc1cc(C#N)c(SCC(=O)NCC2CCCO2)nc1N,0,0.27722183,10776 -204779,COCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.15356822,19200 -204780,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccnc1,0,0.15565513,19031 -204786,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1,0,0.2915865,10020 -204787,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21398966,14783 -204792,Cc1ccc(/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccccc2C)cc1,0,0.41082767,5185 -204802,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21553215,14683 -204807,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.16153485,18599 -204809,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24963962,12417 -204822,O=C(COc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.22908127,13739 -204851,Cn1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)n1,0,0.0949216,22549 -204856,Cc1ccc2c(c1)N(CC(=O)N1CCC(O)CC1)C(=O)CO2,0,0.12610519,20994 -204867,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1ccccc1,0,0.20500761,15424 -204880,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1,0,0.12586021,21009 -204883,COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)cc1,0,0.1630727,18481 -204888,O=C(COc1ccc(Br)cc1)NNC(=S)NCc1ccccc1,0,0.32318816,8447 -204932,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.21655093,14603 -204961,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.08390798,22972 -204969,COc1ccccc1N(CC1CO1)S(=O)(=O)c1ccc(C)cc1,0,0.49463516,3168 -204977,CC(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.15437001,19138 -204981,Cc1cccc(OCC(=O)NCCNC(=O)c2ccncc2)c1,0,0.12872528,20834 -204989,Cc1ccc(OCC(=O)NCCNC(=O)c2cccnc2)cc1C,0,0.1254826,21035 -204995,Cc1ccc(S(=O)(=O)CC(=O)Nc2cccc(C)n2)cc1,0,0.3632682,6821 -205008,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c1C,0,0.30483758,9322 -205017,Cc1ccn(-c2ccc(NC(=O)c3cccs3)cc2)n1,0,0.3487975,7320 -205027,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1,0,0.16140494,18614 -205033,COC(=O)Cc1cnc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)s1,0,0.10849556,21970 -205046,Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1CC1CCCO1,1,0.1538945,19173 -205049,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1,0,0.10241647,22245 -205054,O=C(c1ccc2ccccc2c1)N1CCCCC1,0,0.24669768,12606 -205100,COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.27529922,10872 -205108,O=C(NC1CCCC1)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CC1,0,0.07574617,23213 -205129,Cc1c(C(=O)NCc2ccco2)oc2ccccc12,0,0.2665536,11383 -205133,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.09232381,22671 -205149,COc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.13253036,20610 -205158,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.14399809,19806 -205183,COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCCC1,0,0.2678175,11308 -205208,CC1CCN(CC(=O)NNC(=O)c2cccc(Br)c2)CC1,0,0.22318777,14151 -205231,C/C(CC(=O)NCc1ccco1)=N\NC(=O)c1ccc(Cl)cc1Cl,0,0.3502118,7274 -205232,Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.14379707,19816 -205249,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1,0,0.17228939,17761 -205250,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C,0,0.30403242,9363 -205259,Cc1cc(C)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.19231884,16320 -205268,NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.1536325,19197 -205272,Cc1cccc(C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCC2)c1,0,0.29402387,9875 -205295,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13431723,20485 -205306,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)nc1,0,0.30755892,9197 -205314,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1,0,0.31346592,8915 -205315,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Br)cc1,0,0.2010805,15713 -205319,COc1ccccc1N(CC1CO1)S(=O)(=O)c1ccccc1,0,0.37097433,6532 -205320,O=C(Nc1cccc(Cl)c1)NC1CCS(=O)(=O)C1,0,0.22939841,13715 -205333,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1,0,0.26455274,11512 -205337,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.31194916,8987 -205349,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.1786271,17306 -205369,Cn1nnnc1SCC(=O)NC1CCCC1,0,0.18351635,16980 -205376,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.1478289,19557 -205384,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.16157375,18598 -205387,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,1,0.973258,10 -205447,CC(C)CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.093670025,22602 -205450,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1,0,0.2050255,15423 -205462,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1cccc(F)c1,0,0.18820877,16625 -205468,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.11251168,21769 -205477,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)o1,0,0.31978244,8601 -205505,Cc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.17282349,17714 -205518,COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.25200868,12249 -205520,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1CO)c1ccccc1,0,0.22638416,13932 -205523,Cc1ccccc1OCC(=O)NC1CCCCCCC1,0,0.19857769,15860 -205530,NC(=O)C1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.07523728,23228 -205533,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)N1CCCCC1,0,0.11190243,21811 -205539,Cc1ccc(C)c(NC(=O)c2ccc3nccnc3c2)c1,0,0.47630212,3549 -205549,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2F)cc1,0,0.25063184,12352 -205608,CCCC(C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13890731,20156 -205611,O=S(=O)(Nc1nnc(C2CCCCC2)s1)c1ccc(F)cc1,0,0.15896596,18787 -205620,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2OC)cc1,0,0.41712457,5014 -205636,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12,0,0.3485224,7330 -205640,COc1ccc(Cl)cc1NC(=O)CN1CCC(NC(=O)C2CC2)CC1,0,0.08743066,22862 -205706,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1,0,0.12412502,21110 -205722,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1cccc(O)c1)c1ccco1,0,0.13300408,20568 -205768,O=C(Nc1ccccc1Br)c1ccc2nccnc2c1,0,0.38913244,5865 -205780,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1,0,0.32040584,8572 -205783,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCO3)c1,0,0.13269134,20595 -205792,CCOc1ccc2[nH]c3nc(SCC(=O)NC4CCCC4)nnc3c2c1,0,0.28241447,10520 -205812,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.14159358,19962 -205815,CCc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)c1,0,0.1816788,17096 -205818,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.26077813,11707 -205829,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1,0,0.5063675,2940 -205846,CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)cc1,0,0.13112098,20697 -205860,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.1884526,16610 -205874,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.13312651,20559 -205875,Cc1cccc(N2CC(C(=O)Nc3nccs3)CC2=O)c1C,0,0.25028166,12367 -205879,CN(C)c1cc2c(cc1NS(=O)(=O)c1ccccc1)n(C)c(=O)n2C,0,0.3037454,9377 -205881,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl,0,0.2847436,10392 -205957,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C)c(Cl)c2)no1,0,0.19317788,16248 -205965,COc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.16939832,17989 -205975,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1,1,0.38779157,5912 -205977,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccccn3)n2)cc1,1,0.37870595,6235 -206023,COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22925043,13726 -206027,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1nccs1,0,0.07636604,23195 -206041,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C(C)C)cc1,0,0.104686655,22159 -206046,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1,0,0.13870123,20170 -206065,Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C,0,0.05054335,23659 -206094,COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.18734215,16703 -206106,CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.13666628,20337 -206148,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.28556523,10343 -206149,COC(=O)c1ccccc1NC(=O)CSc1nnnn1CC(=O)O,0,0.07181526,23290 -206154,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1cccc(F)c1)Nc1ccccn1,0,0.09053674,22753 -206156,Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)c1,0,0.13293913,20577 -206170,COCCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.20494726,15429 -206178,CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1F,0,0.64128184,1159 -206206,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)c(C)c1,0,0.21377848,14798 -206211,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1C,0,0.11764925,21478 -206216,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.15314706,19227 -206233,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccncc2)cc1,0,0.19607045,16025 -206254,CCC(=O)NCCc1nc2cc(NC(=O)COc3ccccc3)ccc2n1C,0,0.17298411,17705 -206262,COC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1,0,0.3971839,5590 -206270,COc1ccc(C(C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.12564005,21023 -206281,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1C,0,0.104183085,22179 -206290,N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCO3,0,0.3234279,8439 -206298,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cccc(O)c1,0,0.4441848,4274 -206304,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cc(C)cc(C)c2)cc1,0,0.15867639,18802 -206312,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.14344835,19848 -206324,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1,0,0.2248974,14040 -206331,Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1,0,0.5394747,2398 -206337,CC(NC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.28710198,10253 -206341,CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.2825367,10509 -206351,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.10210173,22251 -206371,O=C(CN(C(=O)c1csnn1)c1ccc(Br)cc1)NC1CCCCC1,0,0.14695874,19605 -206373,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.23024409,13665 -206378,Cc1cccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)c1,0,0.13710955,20300 -206390,O=C(COC(=O)c1cccnc1)Nc1cccc2ccccc12,0,0.14194737,19940 -206391,Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C,0,0.13155329,20664 -206394,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1C,0,0.120063856,21342 -206416,Cc1cc(NC(=O)CCC(=O)N(CC(C)C)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.09171967,22692 -206417,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1,0,0.0788896,23121 -206426,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NCCC(C)C)c1ccc(OC)cc1,0,0.080168545,23087 -206456,Cc1cc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C)no1,0,0.6028596,1562 -206465,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.17402944,17645 -206467,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)no1,0,0.10032725,22329 -206487,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1,0,0.27821544,10726 -206489,Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.24075198,12994 -206497,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1c(OC)cccc1OC,0,0.37081397,6537 -206503,O=S(=O)(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.18712935,16722 -206526,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,0,0.28943434,10130 -206536,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1,0,0.5976562,1624 -206539,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)Nc1ccccc1C(F)(F)F,0,0.20088962,15723 -206551,Cc1cccc(/C(N)=N/OC(=O)c2ccoc2C)c1,0,0.33630845,7887 -206553,COc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.293003,9918 -206559,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.31320068,8925 -206567,CCc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.15963395,18736 -206574,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.18888572,16574 -206589,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(C)c(C)c2)cc1,0,0.12251615,21204 -206593,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc(F)cc1,0,0.19263314,16300 -206597,Cc1cccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.16037636,18688 -206629,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.14870028,19497 -206650,CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.098343246,22425 -206664,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1,0,0.18224725,17056 -206669,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1F,0,0.21809956,14501 -206671,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1,0,0.15194578,19302 -206675,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1981143,15889 -206684,COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.29265565,9945 -206685,CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.46937594,3699 -206687,CC(C)c1ccccc1NS(=O)(=O)c1cccs1,0,0.29159287,10019 -206714,CC(C)OC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1,0,0.08235218,23016 -206726,CCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.19430907,16161 -206728,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.11687999,21521 -206736,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.1161747,21560 -206770,O=C(Nc1nncs1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10457464,22163 -206774,CCOCCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.13290948,20579 -206778,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.19878559,15847 -206779,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccc(Cl)cc1,0,0.15556417,19049 -206783,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccc(F)cc1,0,0.28170475,10549 -206804,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21,0,0.4243541,4803 -206812,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10331959,22209 -206818,O=C(NCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1,0,0.20715187,15270 -206827,COc1cccc(C(C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.1907353,16446 -206832,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc3c(c2)OCCO3)c1OC,0,0.18083148,17150 -206833,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.12897062,20822 -206859,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.30084443,9521 -206891,CCOCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.07854626,23133 -206893,Cc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,0,0.19261822,16301 -206898,Cc1ccccc1C(=O)NCCNC(=O)c1cnccn1,0,0.15679602,18933 -206899,COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,0,0.18858881,16594 -206900,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.16829318,18082 -206903,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1cnccn1,0,0.21567047,14671 -206913,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Br)cc1,0,0.20226294,15627 -206930,Nc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2,0,0.44499195,4250 -206931,Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2,0,0.29818302,9653 -206945,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(Cl)c1,0,0.11961472,21364 -206947,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.12456357,21084 -206965,Cc1cccc(C)c1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.21657014,14601 -206970,O=C(N/N=C/c1cccc(O)c1)C(=O)N1CCCCCC1,0,0.24686486,12590 -206980,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.11967693,21360 -206987,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(F)c3)CC2)cc1,0,0.24139729,12953 -207010,O=S(=O)(NCc1ccccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.2788894,10684 -207012,COc1cccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)c1,0,0.25865883,11836 -207014,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cc(C)ccc2C)cc1,0,0.2329931,13470 -207025,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.06619151,23430 -207027,O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.07709849,23175 -207041,CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.19118688,16401 -207043,Cc1ccc(OC(C)C(=O)N2CC(=O)Nc3ccccc32)c(C)c1,0,0.46313792,3829 -207083,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14628115,19649 -207087,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1OC,0,0.12353678,21135 -207098,COc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1OC,0,0.14147423,19971 -207114,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1,0,0.121048905,21281 -207121,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.114741705,21648 -207137,CCCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)o1,0,0.18218613,17061 -207158,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CCCC1,0,0.1598807,18716 -207160,Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3F)CC2)c1,0,0.16859534,18062 -207166,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)cc1,0,0.1766357,17460 -207178,CCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1,0,0.11417825,21675 -207188,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2cccs2)cc1,0,0.17821874,17351 -207195,O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1cccc(F)c1,0,0.22383803,14106 -207207,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1,0,0.17190732,17784 -207208,CCC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.108923666,21945 -207214,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.14643782,19643 -207219,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1)Nc1nccs1,0,0.08200721,23026 -207242,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCC2)nc2ccccc21,0,0.1367746,20330 -207249,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)CO2,0,0.14345558,19846 -207257,COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.17456591,17600 -207274,COc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1F,0,0.24900074,12459 -207286,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3cc(OC)ccc3OC)cc2[N+](=O)[O-])cc1,0,0.1619257,18565 -207323,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.06733673,23405 -207331,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.13587464,20378 -207355,O=C(NCCc1c[nH]c2ccccc12)c1ccco1,0,0.28678384,10271 -207366,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.13144974,20674 -207371,O=C(O)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0,0.17214759,17763 -207383,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.20206545,15643 -207387,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC,0,0.101542346,22270 -207403,O=C(NCCCNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.2606476,11712 -207419,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.1665251,18210 -207420,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.22727723,13866 -207448,COc1ccc(NC(=O)CSc2cn[nH]n2)cc1OC,0,0.22398873,14098 -207455,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.11399213,21686 -207459,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1)NC1CCCCC1,0,0.107846655,21996 -207498,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)no1,0,0.13956945,20096 -207520,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)n1,0,0.06809372,23385 -207521,COCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,0,0.15645173,18970 -207527,CCC(Oc1ccccc1F)C(=O)NCCCn1ccnc1,0,0.102885135,22219 -207528,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)CC1,0,0.121969,21236 -207538,CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(C)cc2)cc1,0,0.30923998,9107 -207551,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)no1,0,0.10379573,22193 -207566,O=C(Nc1cccc(O)c1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.22518094,14017 -207567,O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1,0,0.2066037,15309 -207569,CC1NC(=S)N(Cc2ccccc2)C1=O,0,0.2661106,11413 -207572,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1,0,0.13960627,20094 -207575,CCOC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C)nc1C,0,0.19352382,16219 -207583,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.14879261,19489 -207585,Cc1nc(C)c(C(=O)N(c2ccccc2F)C(C(=O)NCC2CCCO2)c2ccccc2)s1,0,0.2951795,9814 -207587,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.13228785,20624 -207590,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccn1,0,0.13480912,20451 -207596,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCc1ccc(F)cc1,0,0.17773943,17383 -207607,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOCC1,0,0.20499803,15425 -207614,CC1(C)C(C=C(Cl)Cl)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.43786916,4445 -207617,COC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccco2)c1,0,0.19754143,15939 -207622,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC,0,0.15382822,19178 -207635,CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.21073283,15023 -207660,O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.45211956,4059 -207669,Cc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C)c1,0,0.15241998,19276 -207676,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1F,0,0.11530477,21610 -207680,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1,0,0.117222525,21506 -207684,CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.14422052,19791 -207686,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1cccc(F)c1,0,0.18201421,17074 -207688,O=C(NC1CCN(C(=S)Nc2ccc(F)cc2)CC1)C1CCCCC1,0,0.12879442,20832 -207695,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1Cl,0,0.122462176,21209 -207702,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.17088656,17876 -207703,COc1cccc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.1390436,20145 -207705,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1,0,0.1652665,18306 -207707,O=C(CSc1nccc(=O)[nH]1)NC1CCCC1,0,0.11468009,21652 -207721,CCCc1nc(SCC(=O)NC2CCCC2)c2ccccc2n1,0,0.26446238,11521 -207727,Cc1ccc(Cl)cc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.20029208,15766 -207756,O=C(NC1CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13961953,20091 -207760,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C,0,0.31693462,8751 -207770,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1csnn1,0,0.15913802,18771 -207774,Cc1cccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1,0,0.055122416,23611 -207780,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1OC,0,0.22324938,14143 -207787,CCC1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.17641021,17475 -207804,COc1ccccc1NC(=O)NC1CCS(=O)(=O)C1,0,0.16819817,18090 -207807,CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.14563484,19695 -207830,COc1ccc(C)cc1NC(=O)CSc1nnnn1C1CCCC1,0,0.14241837,19911 -207834,COc1cccc(NC(=O)NNC(=O)CN2C(=O)COc3ccccc32)c1,0,0.22652738,13920 -207857,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1Cl,0,0.3143303,8878 -207864,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1,0,0.092216335,22678 -207875,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3OC)nc2)cc1,0,0.4721816,3633 -207899,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(C)cc1,0,0.19997281,15785 -207922,O=C(CN1C(=O)COc2ccccc21)NC1CCCC1,0,0.15497065,19090 -207930,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1,0,0.2179018,14516 -207946,O=C(NC1CCS(=O)(=O)C1)c1cccs1,0,0.26101613,11690 -207950,O=C(NC1CCCCCC1)c1ccc(Br)o1,0,0.17569819,17524 -207952,O=C(NCC(=O)N1CCOCC1)c1ccccc1,0,0.06097878,23537 -207977,Cc1ccccc1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.23596811,13290 -207979,CCc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.31044558,9052 -207999,CCOCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.16900943,18021 -208005,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1Cl,0,0.14587064,19684 -208007,O=C(NNC(=O)c1ccccc1Br)c1cccs1,0,0.24778387,12528 -208013,Cn1c(=O)c(C(=O)NNC(=O)c2cccc(Cl)c2)c(O)c2ccccc21,1,0.4493505,4147 -208021,O=C(O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.17894882,17283 -208041,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16886422,18032 -208044,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Br)o2)cc1,0,0.12563518,21026 -208053,Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.19440085,16150 -208065,CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccc(OC)cc4)s3)CC2=O)cc1,0,0.18603508,16794 -208074,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCC(=O)Nc1ccccc1,0,0.23342341,13437 -208088,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.17336354,17676 -208091,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.106914625,22036 -208098,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1C,0,0.118424565,21437 -208102,Cc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1,0,0.17255272,17740 -208163,O=S(=O)(NCCc1ccccc1)c1cccs1,0,0.2924927,9949 -208164,O=C(COc1ccc(Cl)cc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.110776685,21857 -208183,Cc1c(C(=O)NC2CCCCC2)oc2ccc(F)cc12,0,0.3761919,6323 -208192,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1,0,0.13577627,20387 -208193,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14124721,19993 -208198,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.079319164,23104 -208201,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1,0,0.10935599,21922 -208210,O=C(NC1CCCCC1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10386377,22191 -208224,CCC(Sc1nnc(C)c(=O)[nH]1)C(=O)Nc1cccc2ccccc12,0,0.16339687,18456 -208227,O=[N+]([O-])c1cccc(N(CC2CO2)S(=O)(=O)c2ccccc2)c1,0,0.33373234,8005 -208228,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O,0,0.3360099,7898 -208238,COc1ccccc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.44548628,4235 -208241,Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1,0,0.26327458,11589 -208246,COCCN(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.32753125,8254 -208248,O=C(COc1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.21700591,14574 -208253,Cc1cccc(OCC(=O)NCCNC(=O)c2ccccn2)c1,0,0.13327749,20547 -208264,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.06714673,23411 -208312,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccccn1,0,0.31819248,8683 -208318,Cc1cc2c(SCC(=O)NCC3CCCO3)ncnc2s1,0,0.24588157,12658 -208325,Cc1cc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)no1,0,0.6945656,784 -208326,CCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N,0,0.4519434,4065 -208350,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1OCC,0,0.07339228,23258 -208369,CC1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1,0,0.109018184,21934 -208383,CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)C1CCC1,0,0.2414031,12951 -208399,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1,0,0.28820023,10201 -208413,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C)c1ccc(-c2ccccc2)cc1,0,0.5403849,2380 -208416,COc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1,0,0.4921919,3211 -208438,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(OC)c(OC)c3)=C2)cc1,0,0.38488922,6017 -208442,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C(N)=O)CC3)=C2)cc1,0,0.11735747,21494 -208458,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.44208705,4328 -208472,Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N(C)c1ccccc1,0,0.43522623,4508 -208475,O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCOCC1,0,0.15547688,19055 -208477,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c(OC)c1,0,0.2775785,10759 -208481,CCC1CCCCN1C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.052878067,23638 -208509,CSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1,0,0.34339043,7566 -208512,COc1ccc(C)cc1S(=O)(=O)NCC(c1cccnc1)N1CCc2ccccc2C1,0,0.35488352,7102 -208513,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.15460631,19118 -208522,CCC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.18980919,16517 -208523,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(Cl)cc1,0,0.19527338,16084 -208525,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.5402622,2385 -208539,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1,0,0.10181779,22264 -208543,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(F)cccc4F)ccc32)cc1,0,0.5966718,1630 -208547,COc1cc(OC)c(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1Cl,0,0.26380867,11561 -208586,CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.33625567,7889 -208588,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.2661324,11410 -208596,COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.17326136,17686 -208606,COc1cccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.22374745,14112 -208630,COc1cc(NC(=O)c2ccc3nsnc3c2)cc(OC)c1OC,0,0.7333508,553 -208641,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1,0,0.25343174,12168 -208654,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.17687273,17440 -208664,Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21,0,0.43831053,4431 -208671,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1,0,0.13810168,20213 -208689,CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.18727036,16708 -208711,CCN1CCN(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1,0,0.16637082,18223 -208741,CCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.4530568,4036 -208742,CCc1nc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2nc1CC,0,0.7163725,649 -208752,COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.38811964,5903 -208754,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCCCC1,0,0.1217526,21249 -208764,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.35064295,7254 -208766,CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)cc3)ccc2c1=O,0,0.28499886,10378 -208768,Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1,0,0.22591127,13967 -208790,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)c2cc(C)ccc2O1,0,0.22158691,14254 -208800,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1OC,0,0.44381616,4284 -208816,O=C(c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccccc2)CC1,0,0.29022422,10089 -208828,COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)no2)cc1,0,0.4736276,3601 -208829,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1=O,0,0.21384542,14791 -208835,O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.15658584,18954 -208847,Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4N=C(N5CCOCC5)SC4=NC3=O)cc2)cc1,0,0.52505654,2606 -208850,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1F,0,0.27729565,10770 -208879,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.44781286,4196 -208912,O=C(Nc1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.5176432,2728 -208916,Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccco2)on1,0,0.5043231,2969 -208917,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccco2)on1,0,0.42841512,4701 -208935,CCN1CCCC1CNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O,0,0.17964329,17239 -208941,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.3624103,6856 -208943,CC1Sc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O,0,0.40062687,5477 -208955,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.17556882,17535 -208978,CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C(C)C,0,0.61376745,1435 -208993,Cc1cccc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)c1,0,0.2682413,11284 -208997,CCC1CCCCN1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.2856442,10338 -209002,COc1ccc(OC)c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,0,0.26712087,11355 -209007,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.10691909,22035 -209013,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1,0,0.17222053,17762 -209016,N#Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07802985,23155 -209022,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)cc3c(C(=O)O)c2C1,0,0.12689067,20942 -209033,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.2112972,14979 -209034,CC1Sc2ccc(S(=O)(=O)CCC(=O)N(C)Cc3ccco3)cc2NC1=O,0,0.29931712,9599 -209045,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1OCC,0,0.12919107,20803 -209057,CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n(C)c1C,0,0.35104805,7240 -209064,COCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.27217427,11076 -209075,CCCCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.14988585,19428 -209078,O=C(NCCCN1CCCCC1)c1ccc2c(c1)ncn2C1CCCC1,0,0.21350165,14817 -209084,CNc1c(NS(=O)(=O)c2ccc(OC)cc2)c(=O)oc2ccccc12,0,0.61263925,1447 -209130,COc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.34044704,7696 -209136,CCN(Cc1ccccc1)S(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.24723834,12568 -209138,COc1cc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1Cl,0,0.42463315,4797 -209139,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1C,0,0.29302746,9915 -209151,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCC2)C1,0,0.11376107,21697 -209153,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)C1,0,0.16763654,18132 -209162,O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Oc2ccccc21)NCCCN1CCOCC1,1,0.46016726,3883 -209169,CCNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.43229738,4585 -209173,CCCC1=Nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Sc2ccccc21,0,0.49106246,3234 -209179,CCc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.13662244,20338 -209184,COc1cccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1,0,0.26238233,11629 -209196,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.3409332,7681 -209198,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)CC1,0,0.5307032,2523 -209201,CSc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.36335585,6817 -209204,Cc1cccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1C,0,0.30144972,9485 -209225,CC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(Cl)cc21,0,0.7419916,499 -209230,O=C(NC1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.17687522,17439 -209256,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3ccc(C(C)C)cc3)sc2n1,0,0.3290189,8194 -209258,CCc1nn(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n12,0,0.17409581,17640 -209282,CCCNc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)oc2ccccc12,0,0.55736554,2103 -209313,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccncc1,0,0.5004955,3047 -209317,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C,0,0.2490273,12455 -209323,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.3427165,7600 -209324,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)=O)cc3)ccc21,0,0.122036256,21233 -209356,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.259105,11800 -209362,C=CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.16545479,18296 -209365,Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)cc1,0,0.21622007,14626 -209373,Cc1ccc(C)c(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.1976703,15928 -209379,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)CC1,0,0.062261373,23509 -209390,COc1cc([N+](=O)[O-])ccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.085356995,22931 -209392,O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)s2)n[nH]1,0,0.57647777,1886 -209416,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)C1=O,0,0.3160321,8786 -209422,O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.2028478,15583 -209427,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1OC,0,0.29681563,9729 -209435,Cc1cc(C)cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1,0,0.41262695,5132 -209464,Cc1nonc1NC(=O)c1oc2ccc(F)cc2c1C,0,0.32603213,8326 -209473,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1OC,0,0.1154605,21602 -209475,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(F)cc1,0,0.15662377,18950 -209487,COc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1,0,0.06317187,23488 -209496,O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.29220876,9976 -209505,COC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.1623617,18530 -209507,CCc1ccccc1NS(=O)(=O)c1ccc(OC)c2ncccc12,0,0.6278138,1285 -209511,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1,0,0.11126868,21830 -209513,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.12834865,20858 -209522,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccc2F)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10351107,22202 -209524,O=C(CNC(=O)c1ccc(Br)cc1)NC1=NCCS1,0,0.15613803,18997 -209533,Cc1cccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1,0,0.3571225,7021 -209536,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.09344531,22612 -209539,Cc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1C,0,0.3612335,6904 -209544,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.41733438,5006 -209547,CCOc1ccc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2706872,11162 -209560,CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,0,0.7120872,675 -209570,CCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1,0,0.14518133,19721 -209580,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4cc(F)ccc4F)C3)n2)cc1,0,0.15019263,19409 -209581,CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.3490678,7313 -209582,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1,0,0.19996887,15786 -209589,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1,1,0.97827464,2 -209610,CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.16543178,18298 -209613,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.21418607,14767 -209623,Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1,0,0.20827936,15188 -209626,CCOc1ccc(CNC(=O)CCC(=O)n2ncc3ccc(Cl)cc32)cc1,0,0.23569898,13307 -209627,COc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21,0,0.16905834,18013 -209629,CCC(C(=O)NC1CCCCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.22677922,13905 -209642,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3cccnc3Oc3ccccc32)CC1,0,0.1592878,18760 -209681,CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1,0,0.31811365,8689 -209682,N#Cc1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1,0,0.32801223,8237 -209711,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0,0.47317418,3614 -209713,O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.117346786,21496 -209715,O=C(c1cc2ccccc2o1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.38559958,5980 -209721,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.09410794,22586 -209734,CCc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.33420345,7983 -209736,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.13933046,20120 -209737,O=C(NNCc1ccc(O)cc1)c1ccccc1Cl,0,0.3929346,5724 -209744,COc1cccc(OCc2cc(C(=O)N3CCNC(=O)C3Cc3ccccc3)no2)c1,0,0.31836134,8672 -209753,COc1ccccc1N1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.66815645,953 -209759,COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2278208,13830 -209764,Cc1ccc(OCc2ccccc2Br)c([N+](=O)[O-])n1,0,0.5376904,2427 -209766,COc1cc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc(OC)c1,0,0.09132696,22707 -209769,CCCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)c(C)n1,0,0.2576185,11903 -209771,Cc1ccc2oc(C(=O)N(Cc3nccn3C)C(C)C)c(C)c2c1,0,0.32245883,8485 -209786,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24406318,12772 -209811,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cn1,0,0.26686716,11368 -209827,CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C,0,0.1381121,20212 -209851,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2008692,15725 -209861,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)N1CCOCC1,0,0.2724321,11058 -209867,O=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.47801164,3510 -209881,O=C(Nc1ccnn1C1CCN(Cc2c(F)cccc2Cl)CC1)C1CCCC1,0,0.20722039,15261 -209884,COc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.11625756,21553 -209920,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCN2CCCO2)C1,0,0.09057897,22750 -209952,COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)C)CC1,0,0.24416758,12765 -209962,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCc2ccc(=O)[nH]n2)C1,0,0.25079504,12343 -209964,COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.2328523,13481 -209971,CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=O,0,0.3993062,5517 -210017,COc1ccc(S(=O)(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1,0,0.18178533,17090 -210023,CSc1ccccc1OCc1cc(C(=O)NC2CCOC(C)(C)C2)no1,0,0.20837195,15181 -210029,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1,0,0.14361095,19835 -210037,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.16112967,18633 -210049,CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.25271863,12210 -210055,Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1C,0,0.15160929,19324 -210062,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.2543537,12098 -210063,CCc1cccc(C)c1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.29192808,9993 -210066,COc1ccccc1CNS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.27123025,11130 -210068,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)cc21,0,0.17096314,17864 -210085,CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1,1,0.21488842,14720 -210086,COc1ccc(Cc2nc3ccc(C(=O)NCC4CCOCC4)cc3o2)cc1OC,0,0.606303,1516 -210102,Cc1cccc(OCC(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.22199531,14226 -210115,CC(=O)N1CCCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1,0,0.40111575,5460 -210125,O=C(NCCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(C2CC2)C1,0,0.098808505,22400 -210127,O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1Cl,0,0.1754736,17545 -210134,O=C(NCc1ccccc1Cl)c1cc2c(s1)CS(=O)(=O)C2,0,0.27388063,10960 -210135,COc1cc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc(OC)c1OC,0,0.15673512,18940 -210136,CCCOc1ccc(CNC(=O)c2ccc3c(c2)N(CC)CCS3)cc1,0,0.1419513,19939 -210141,COc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1,0,0.41138035,5165 -210144,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.100615904,22314 -210151,COCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.21437542,14758 -210156,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCC1CCCO1,0,0.17834502,17332 -210158,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,0,0.24018157,13025 -210159,COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1,0,0.13724808,20286 -210198,CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,0,0.32928166,8183 -210200,COc1cccc(CN(C)S(=O)(=O)c2cccs2)c1,0,0.3533949,7147 -210211,O=C(c1nc2ccc(Cl)cn2c1CNCCc1cnccn1)N1CCCCCCC1,0,0.2916578,10010 -210212,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)cc1,0,0.1331067,20562 -210213,CCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)on1,0,0.100951456,22299 -210217,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.12318276,21164 -210224,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccccc1Cl,0,0.16409147,18398 -210226,CC(Oc1ccccc1F)C(=O)NC1CCS(=O)(=O)C1,0,0.13443886,20479 -210241,Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1,0,0.2074711,15239 -210243,O=C(CCc1ccccn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.104493275,22165 -210245,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CC1,0,0.17814928,17356 -210261,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.14098926,20010 -210265,Cc1ccc2c(NC(=S)NC(=O)c3ccccc3)cccc2n1,0,0.60737723,1504 -210271,Cc1ccc(C(=O)NCc2ccccn2)cc1S(=O)(=O)N1CCCCC1,0,0.12652309,20975 -210276,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCCC1,0,0.15997052,18712 -210294,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1cccc([N+](=O)[O-])c1,0,0.2852514,10362 -210296,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccccc1,0,0.29629356,9749 -210314,Cc1cccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)c1C,0,0.28468236,10396 -210322,Cc1nc(NC(=O)c2cc3ccccc3o2)ccc1Br,0,0.5299071,2535 -210344,COc1ccc(C)cc1NC(=O)NNC(=O)c1ccoc1C,0,0.3075737,9196 -210365,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1,0,0.13537318,20411 -210367,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1,0,0.3235226,8434 -210368,CCOc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.29821092,9651 -210373,CC(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.16112866,18634 -210375,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.4252587,4782 -210376,Cc1cccc(C)c1OCC(=O)Nc1c(C)nn(C)c1C,0,0.1865061,16765 -210402,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc32)cc1,0,0.27652305,10814 -210410,O=[N+]([O-])c1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.33357248,8013 -210422,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3cccc(Cl)c3)cc2CC1C,0,0.15557979,19045 -210467,CC(C)Oc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.17426747,17627 -210479,Cc1cccc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c1C,0,0.20124757,15704 -210486,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4cccc(Br)c4)CC3)CC2=O)cc1,0,0.14983378,19432 -210494,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cccc(C)c2)c1,0,0.25996584,11751 -210503,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.24606688,12642 -210530,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1)c1ccccc1,0,0.34084165,7686 -210533,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCCC3)ccc12,0,0.15818773,18834 -210561,CC(C)(C)c1ccc(S(=O)(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cc1,0,0.37008542,6573 -210564,CCOc1ccccc1NC(=O)CSc1nnnn1C1CCCC1,0,0.14888704,19483 -210572,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1ccco1,0,0.1783971,17326 -210573,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCCc1ccccc1,0,0.19027057,16485 -210575,O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.40249595,5427 -210580,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.23455374,13366 -210585,Cc1cccc(C)c1NC(=O)CSc1nnc(C2CCCCC2)o1,0,0.14959745,19447 -210588,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.18884327,16576 -210590,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1N,0,0.24772234,12532 -210596,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.26350385,11575 -210605,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)c(C)c1,0,0.23834296,13134 -210616,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccncc1,0,0.251426,12293 -210623,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.14929229,19465 -210642,Cc1csc(SCC(=O)Nc2ccccc2)n1,0,0.12546325,21036 -210652,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.21754716,14544 -210677,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)CC2)cc1,0,0.20532498,15400 -210678,COc1ccccc1C(=O)NCC(C)(C)CN=C1NS(=O)(=O)c2ccccc21,0,0.15297331,19236 -210679,CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1,0,0.12833965,20859 -210680,Cc1occc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1,0,0.18242995,17044 -210691,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.24305737,12835 -210733,CCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(F)cc3)cc2c1,0,0.25410292,12121 -210737,COc1cccc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c1,0,0.14685513,19614 -210747,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.115142964,21619 -210752,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.21994382,14371 -210776,Cc1cc(C)cc(NC(=O)C2CCCN(c3ncccn3)C2)c1,0,0.23842685,13130 -210784,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.21229434,14899 -210800,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)c1,0,0.2570473,11931 -210803,Cc1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,1,0.13242745,20617 -210804,Cc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.18538345,16848 -210806,CCc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.36049134,6926 -210821,COc1ccccc1NC(=O)CCC(=O)OC(C)C(=O)c1ccccc1,0,0.14139691,19978 -210835,O=C(COc1ccccc1Cl)Nc1ccc2oc(=O)ccc2c1,0,0.36582804,6732 -210843,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC1CCCC1,0,0.08126899,23047 -210846,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.21692057,14580 -210877,CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1,0,0.37711793,6289 -210878,O=C(Nc1cccc(O)c1)c1cccc(NC(=O)c2cccs2)c1,0,0.26800257,11301 -210883,CC1CN(C(=O)c2ccc(COc3ccccc3Cl)o2)CC(C)O1,0,0.13614795,20359 -210891,COCCSc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.10038027,22325 -210894,CC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1,0,0.12550764,21034 -210895,CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1,1,0.25081518,12342 -210898,CCC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.26633418,11398 -210899,Cc1cc(NC(=O)CCC(=O)N(C2CC2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.068928905,23358 -210902,CC(C(=O)NC(C)(C)C)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1,0,0.073721014,23253 -210917,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1,0,0.38275588,6102 -210922,O=C(Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4829923,3405 -210934,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O,0,0.25726888,11924 -210936,C=CCOc1ccc(C(=O)O)cc1Cl,0,0.19799817,15896 -210950,O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccccc1,0,0.25610155,11991 -210989,COc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1,0,0.19229978,16321 -211015,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)no1,0,0.11494378,21634 -211020,COc1ccc(CNC(=O)C(c2cccc(C)c2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.13683723,20322 -211025,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.18934204,16549 -211032,O=C(NNC(=O)c1ccco1)Nc1ccccc1,0,0.23208576,13532 -211067,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccco1,0,0.17252408,17742 -211074,O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.17755176,17392 -211075,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(F)c2)o1,0,0.15624312,18987 -211079,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.082645975,23008 -211088,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1C,0,0.37326247,6439 -211091,CC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1,0,0.12991689,20758 -211100,O=C(NCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.1042212,22175 -211105,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1,1,0.36760518,6665 -211109,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)s1,0,0.59131444,1698 -211118,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F,0,0.19732375,15950 -211119,O=S(=O)(NCc1cccnc1)c1ccc2ccccc2c1,0,0.27198485,11085 -211145,CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccccc3)on2)C1,0,0.29144248,10027 -211151,CCc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.1720503,17771 -211154,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(F)c3)n2)o1,0,0.18573016,16811 -211183,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1,0,0.18091597,17143 -211217,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)no1,0,0.15391551,19171 -211223,CCc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.40261194,5419 -211240,O=C(CCN1CCOCC1)N1CCCC(Nc2cccc(F)c2)C1,0,0.12339321,21149 -211256,COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)O)cc1,0,0.17853753,17315 -211336,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1nccs1,0,0.10446062,22166 -211340,O=C(NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1,0,0.20456903,15466 -211348,Cc1nc(SCC(=O)NC2CC2)c2c(C)c(C)sc2n1,0,0.19362521,16209 -211353,COc1ccccc1NC(=O)NNC(=O)CN1C(=O)COc2ccccc21,0,0.19223621,16326 -211398,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.11942661,21377 -211409,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.058878835,23564 -211416,Cc1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,0,0.19267498,16292 -211418,O=C(N/C(=C/c1ccccc1F)C(=O)N1CCCCC1)c1ccccc1,0,0.15352862,19202 -211420,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(F)c1,0,0.37964043,6213 -211423,O=C(CSc1nnc(-c2ccccc2O)o1)N1CCCCC1,0,0.16825633,18084 -211438,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.116255164,21554 -211440,CCCCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCCC1,0,0.11043949,21873 -211441,Cc1nnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.24626927,12625 -211443,CN1CCN(CCCNC(=O)CN2C(=O)COc3ccccc32)CC1,0,0.08665042,22887 -211453,O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,0,0.29140428,10031 -211462,CCCc1nnc(SCC(=O)Nc2ccccc2Cl)n1CC1CCCO1,0,0.13637513,20352 -211477,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.27068493,11163 -211479,O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18790852,16656 -211489,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.16173002,18580 -211497,O=C(CSc1nnc(-c2ccccc2O)o1)NC1CCCCC1,0,0.25351137,12161 -211509,O=C(NCC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.105071165,22134 -211518,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.37481174,6378 -211521,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.15549573,19052 -211529,CCCn1c(CCNc2nc(-c3ccc(OC)cc3)cs2)nc2ccccc21,0,0.5919466,1692 -211551,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCCC1,0,0.08970316,22778 -211557,O=C(NC1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccnc1,0,0.12312268,21170 -211560,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1OC,0,0.13388495,20514 -211577,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccco1,0,0.18047346,17180 -211594,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.1214564,21261 -211595,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.12739863,20922 -211598,CC(C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.24339552,12814 -211608,COc1ccc(O)c(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1,1,0.7875495,305 -211609,CN(C)S(=O)(=O)c1ccc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.25714812,11929 -211618,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.28278562,10497 -211622,Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.11632323,21550 -211648,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,0,0.80442053,251 -211658,O=C(Cc1ccccc1)NN1CCCCC1,0,0.21907707,14426 -211679,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1,0,0.20664458,15305 -211687,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCCC1,0,0.1781851,17352 -211693,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)o1,0,0.09879252,22401 -211701,C[C@@H](CSc1ccccc1)CN1CC[C@H](O)CCC1=O,0,0.15452382,19126 -211712,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1cccc(C(F)(F)F)c1,0,0.18038128,17186 -211725,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.15253349,19269 -211729,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.08624496,22901 -211742,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.17627789,17483 -211787,Nc1ccccc1N=Nc1ccccc1N,0,0.49285737,3195 -211788,O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c([N+](=O)[O-])c1,0,0.21048327,15045 -211793,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCN2CCOCC2)cc1OC,0,0.1819798,17078 -211800,O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Br)c1,0,0.25332078,12175 -211806,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccc(F)cc1C,0,0.13452747,20472 -211808,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0,0.20297748,15571 -211810,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCC1,0,0.21412334,14770 -211825,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,1,0.049050834,23672 -211826,COc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.19264773,16298 -211840,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCCC2=O)s1,0,0.14416914,19797 -211850,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccn3)cc2NC1=O,0,0.35226834,7189 -211854,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,0,0.1353767,20410 -211880,COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.15268321,19260 -211881,COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1,0,0.42610985,4767 -211882,O=C(CCC(=O)n1ncc2ccccc21)NCc1ccc(F)cc1,0,0.17885545,17288 -211885,O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1,0,0.27380726,10966 -211886,COc1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.13460556,20464 -211887,Cc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1ccco1,0,0.2631044,11596 -211903,O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)o2)n[nH]1,0,0.43854755,4425 -211911,COC(=O)c1cc(S(=O)(=O)NCc2ccc(Br)cc2)c[nH]1,0,0.24718037,12575 -211915,Cc1ccn(CCC(=O)N2c3ccccc3CC2C)n1,0,0.24926752,12441 -211926,O=C(NCCCN1CCCCC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.10041903,22323 -211938,CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1,0,0.61112845,1460 -211950,COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1cccc(C(=O)O)c1,0,0.13300191,20569 -211953,O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2,0,0.40354347,5396 -211958,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nnc(C(C)(C)C)s4)CC3)CC2=O)cc1,0,0.117124274,21510 -211965,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.22582355,13974 -211979,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.2383033,13138 -211987,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1c(F)cc(F)cc1Br,0,0.3888206,5878 -211997,COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc(OC)c1,0,0.104429394,22167 -212004,COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC,0,0.60362387,1553 -212011,O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1F,0,0.16097134,18647 -212022,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1-c1ccccc1,0,0.45258808,4045 -212030,CCOCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.11022067,21889 -212034,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C)C(=O)NC2CCCC2)cc1OC,0,0.17204462,17773 -212046,Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1,1,0.9666585,15 -212048,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc1OC,0,0.30105233,9509 -212056,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.2373498,13197 -212062,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21,0,0.15429719,19143 -212065,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccccc1,0,0.14435118,19782 -212072,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)n2)o1,0,0.32953882,8171 -212087,COc1ccc(CN2C[C@H](Cc3ccccc3)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1,0,0.16332737,18465 -212103,Cc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.43373194,4548 -212117,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1nccs1,0,0.105268866,22122 -212121,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCN(Cc2ccc(F)cc2)C1,0,0.35314727,7160 -212123,Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.48840934,3296 -212135,CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccccc3)cc2CC1C,0,0.18317483,17003 -212146,O=C(N/C(=C/c1ccc(F)cc1)C(=O)N1CCCC1)c1ccccc1,0,0.10145683,22275 -212154,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(F)cc2)cc1,0,0.31161875,9004 -212174,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.04987962,23665 -212175,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.5110248,2850 -212188,CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1,0,0.21170264,14940 -212195,Cc1ccc(SCCN2CCC(C)CCC2=O)cc1,0,0.13831963,20197 -212209,CC1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)C1CCC1,0,0.140822,20020 -212210,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.33331075,8024 -212226,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1,0,0.13854212,20182 -212227,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(Br)o1,0,0.29278442,9931 -212238,CNc1c(NS(=O)(=O)c2ccc(F)cc2)c(=O)oc2ccccc12,0,0.5764658,1888 -212254,Cc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4nc4n5CCCCC4)CC3)CC2)c1C,0,0.20671237,15300 -212257,O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12,0,0.57983,1847 -212259,Cc1c(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cccc1[N+](=O)[O-],0,0.44227076,4322 -212286,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1,0,0.19505781,16102 -212287,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.15344386,19206 -212297,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.44994572,4129 -212303,CC1=C(C(=O)Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)SCCO1,0,0.10753897,22008 -212315,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.17832525,17336 -212320,COc1ccc(N2CCN(C(=O)CNC(=O)c3nn(-c4ccc(OC)cc4)c(=O)c4ccccc34)CC2)cc1,0,0.12607084,20997 -212326,Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)o1,0,0.17947786,17250 -212332,CCc1nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2nc1CC,0,0.43776065,4449 -212342,Cc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.38824907,5896 -212345,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1,0,0.09037711,22758 -212418,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1F,0,0.18006742,17210 -212419,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1,0,0.24237955,12882 -212432,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1,1,0.77534616,369 -212454,Cc1ccccc1C(=O)c1cccn1CC(=O)NCC(C)c1ccccc1,0,0.288666,10170 -212456,O=C(NCCCc1ccccc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.3719378,6492 -212460,Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2508522,12341 -212478,CCOC(=O)Cc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1,0,0.33901677,7766 -212480,O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCCC2,0,0.20784299,15218 -212484,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3cccc(F)c3)c3ccccc3c2=O)cc1Cl,0,0.17490855,17584 -212489,Cc1ccc2c(C)c(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)oc2c1,0,0.33395496,7995 -212493,Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.24933368,12436 -212499,CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.36021873,6936 -212502,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1,0,0.096159205,22514 -212521,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCCC2)cc1Cl,0,0.16093166,18649 -212522,CCOCCCN1C(=O)C2C(C(=O)Nc3ccc(OCC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.22792797,13823 -212596,COc1ccc(CC(C)NS(=O)(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC,0,0.21611974,14636 -212603,COc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)c1,0,0.46382427,3810 -212606,COc1ccccc1-c1cc(C(=O)N2CCOCC2)no1,0,0.18914464,16558 -212633,CCOc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)cc(OCC)c1OCC,0,0.2610508,11688 -212661,COc1ccc(CCNS(=O)(=O)c2cn(C)cn2)cc1OC,0,0.28432932,10417 -212671,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1Cl,0,0.27144012,11114 -212688,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.122464605,21207 -212695,Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)NCC1CCCO1)c(=O)n2C,0,0.15626323,18986 -212705,CCN(CCN(C)C)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1,0,0.37386698,6417 -212707,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3F)cc2N)cc1,0,0.4667075,3762 -212720,Cc1sc2ncn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.11250608,21770 -212728,COc1ccc(CCNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1OC,0,0.13247412,20614 -212754,CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)cc1,0,0.3357937,7906 -212764,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3Cl)cc2NC1=O,0,0.25592637,11995 -212774,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.37473294,6381 -212775,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.1340436,20502 -212782,COc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.30562726,9279 -212792,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCCC3)C1,0,0.24916363,12446 -212801,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.07763707,23163 -212803,COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.15512142,19082 -212807,COc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.19232106,16318 -212814,Nc1ncc(Br)cc1S(=O)(=O)N1CCCCCC1,0,0.13781825,20240 -212826,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc21,0,0.14587855,19682 -212827,CCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.19599651,16031 -212845,Cc1cccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c1,0,0.4944379,3175 -212850,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(F)c3)CC2)cn1C,0,0.16827875,18083 -212857,CCCOc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.24723285,12569 -212868,CC1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,0,0.10188906,22263 -212878,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1OCC,0,0.33937997,7753 -212883,CCCN1CCN(C(=O)c2ccc(CS(=O)c3ccc(F)cc3)o2)CC1,0,0.18810733,16636 -212904,COc1ccccc1N1CCN(c2ncnc3sc(C(=O)NCC4CCCO4)c(C)c23)CC1,0,0.479246,3479 -212906,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.11266637,21763 -212922,Cc1ccccc1S(=O)Cc1ccc(C(=O)NC2CC2)o1,0,0.38551453,5986 -212939,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.22294095,14174 -212943,C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(O)cc1O,1,0.8277492,198 -212946,CCOC(=O)NN=C1CN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.30550015,9286 -212949,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1OC,0,0.18594421,16799 -212953,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)cc1OC,0,0.25364944,12147 -212958,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCOCC3)n12,0,0.17701751,17431 -212970,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccccc4)nc(C)c3c2C)cc1,0,0.31995365,8591 -212992,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1,0,0.3090234,9120 -212998,CCOc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.2739022,10956 -213022,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1C,0,0.20209879,15639 -213031,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)n2)cc1,0,0.25511363,12052 -213034,CCOc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.4765594,3545 -213040,Cc1cc2c(cc1S(=O)(=O)N1CC(C)CC(C)C1)OCC(=O)N2,0,0.31912225,8632 -213061,O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.39307174,5721 -213073,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.0833534,22989 -213078,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)cc1,0,0.22488774,14041 -213080,COc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.39873242,5543 -213085,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1,1,0.78536594,318 -213087,O=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1,0,0.21292439,14859 -213094,COc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC,0,0.2825202,10510 -213099,Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cccn12,0,0.15928568,18761 -213101,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1,0,0.29724193,9705 -213124,Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1,1,0.30112833,9504 -213128,CN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1,0,0.58778393,1733 -213134,Cc1oc2ccc(OCc3ccc(Cl)cc3Cl)cc2c1C(=O)O,0,0.41224536,5149 -213140,COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21,0,0.4402232,4377 -213149,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.22685324,13899 -213171,CC(CNC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1,0,0.16903807,18014 -213173,Cc1cc(C)cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,1,0.59186965,1693 -213175,O=C(N1CCN(c2ccccc2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18273084,17030 -213176,Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.1593435,18758 -213199,COc1ccc(CCNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1OC,0,0.09856977,22413 -213207,CCCc1cc(C(=O)Nc2ccc(C#N)cc2)no1,0,0.3674631,6675 -213211,Cc1ccc(C)c(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2)c1,0,0.30686387,9224 -213231,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.13758798,20255 -213256,CSc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.30521062,9304 -213257,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1,0,0.5228045,2639 -213274,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1C,0,0.30575782,9271 -213279,CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2CC)cc1,0,0.7024582,732 -213297,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1Cl,0,0.15590881,19015 -213308,O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)NCc1ccccc1,0,0.40288258,5408 -213318,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.30632296,9243 -213321,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1,0,0.3738209,6420 -213373,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.25419468,12111 -213375,COc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC,0,0.094327234,22576 -213392,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccc(F)cc1,0,0.1769773,17433 -213398,Cc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.13461266,20462 -213401,COc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.14670214,19629 -213404,CCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.34918734,7308 -213408,Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.30292225,9419 -213434,COC(=O)c1c(NC(=O)C(C)C)sc(C(=O)N2CCOCC2)c1C,0,0.1159932,21572 -213456,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1OC,0,0.18854612,16598 -213461,CCc1ccccc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1,0,0.16993888,17949 -213468,COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cn2)c[nH]1,0,0.29673457,9734 -213472,COC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c[nH]1,0,0.15891235,18790 -213477,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3cc(C(C)C)ccc3n2)cc1,0,0.55836046,2090 -213478,Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)c1,0,0.6204474,1362 -213503,C=CCN1C(=O)CSc2ccc(C(=O)NC(C)c3ccccc3)cc21,0,0.243306,12818 -213512,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)cc1F,0,0.4321877,4589 -213538,O=C(Nc1ccc(C(=O)NCc2ccccc2Cl)cc1)C1=CSCCO1,0,0.15575151,19022 -213566,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1,0,0.05464404,23617 -213577,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4cccs4)nc(C)c3c2C)cc1,0,0.19072701,16447 -213620,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.067148,23410 -213626,Nc1c(C(=O)N2CCOCC2)oc2ccccc12,0,0.18246661,17042 -213630,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCCC(C)C4)sc3c2c1,0,0.39930165,5518 -213639,Cc1cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)ccc1Br,0,0.35518366,7091 -213652,Cc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1,0,0.31549773,8814 -213659,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.13263704,20601 -213660,Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1,0,0.62263376,1333 -213666,CC1CC(C)CN(C(=O)CNS(=O)(=O)c2cccs2)C1,0,0.119105406,21397 -213674,COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.18709016,16726 -213686,O=S(=O)(c1ccc(Cl)nc1)N1CCCCC1,0,0.16042641,18684 -213689,C=CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.20640516,15318 -213709,Cc1cccc(CN2CCC(CNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)CC2)c1,0,0.38917124,5862 -213710,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CCCCC3)CC2)cc1,0,0.16056861,18676 -213721,CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c2ccccc2O1,0,0.18300164,17008 -213725,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2C)c1,0,0.3650791,6762 -213727,CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.21182637,14929 -213730,Cc1[nH]c(C)c(S(=O)(=O)N2CCC(C)CC2)c1C(=O)N1CCCC1,0,0.23245826,13507 -213737,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCCC3)cc12,0,0.31454954,8868 -213738,Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cc(F)ccc1F,0,0.18877535,16581 -213748,CCC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(C)cc21,0,0.21247807,14889 -213750,O=C(CC(=O)Nc1ccc(Cl)cc1)N/N=C\c1cccc(F)c1,0,0.3000514,9567 -213770,CCc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1,0,0.16519889,18313 -213784,CC1CCCCC1NC(=O)CCn1c(=O)sc2ccccc21,0,0.15186055,19305 -213801,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.24202238,12908 -213812,Cc1cc(C)c(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1,0,0.57598877,1894 -213819,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1OC,0,0.09921915,22387 -213825,CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.22112365,14289 -213827,COc1ccc(C(=O)Nc2ccnn2C2CCN(CC3CC=CCC3)CC2)cc1,0,0.15483439,19099 -213842,Cc1csc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)n1,0,0.2929192,9923 -213853,Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)oc2ccccc12,0,0.40496418,5346 -213863,COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21,0,0.57998455,1845 -213865,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.15560222,19038 -213909,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CC3CCCO3)c(=O)n2c1,1,0.9735875,9 -213917,COc1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1OC,0,0.13944513,20109 -213942,CCCc1ccc2oc(C(=O)NCCN3CCCC(C(N)=O)C3)c(C)c2c1,0,0.35137922,7227 -213949,CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N,0,0.25654963,11972 -213958,Nc1ncc(Br)cc1S(=O)(=O)NCCc1ccccc1,0,0.21406911,14776 -213966,Cc1occc1C(=O)N/N=C/c1cccc2ccccc12,0,0.78629273,312 -213969,CCc1nnc(SCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)o1,0,0.14713334,19594 -213972,COc1cc(C)ccc1OCc1cc(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)no1,0,0.25471264,12074 -213978,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)cn1,0,0.27437934,10922 -213987,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1OC,0,0.3867239,5940 -213989,CN1C(C(=O)N2CCC3(CC2)OCCO3)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.18395914,16943 -213997,CC1CN(C(=O)CCC(=O)NCCc2ccccc2)c2ccccc2O1,0,0.06565866,23443 -214000,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0,0.29489657,9828 -214014,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(C)o1,0,0.5654694,2009 -214032,COc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1C,0,0.18779247,16668 -214046,COc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1,0,0.30841145,9152 -214057,COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccccc2)cc1,0,0.22121239,14286 -214070,O=C(NCC1CCCCC1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.089063585,22801 -214103,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1,0,0.16150929,18602 -214105,CCOc1ccccc1NC(=O)CNC(=O)CNC(=O)Cc1ccccc1,0,0.16135007,18621 -214108,Cn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.45852837,3921 -214122,Cn1cc(C(=O)C(=O)N2CCc3ccccc32)c2ccccc21,0,0.4070091,5284 -214130,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)cc2CC1C,0,0.120199725,21338 -214131,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(OC)c1,0,0.20477632,15450 -214133,COc1ccc2cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c(=O)[nH]c2c1,0,0.3422589,7621 -214141,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC1CCCC(C)C1C,0,0.09805859,22436 -214148,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1F,0,0.1732934,17684 -214157,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12)c1ccccc1,0,0.1494171,19459 -214171,O=C(COc1ccccc1Cl)NC1CC1,0,0.23436302,13379 -214174,COc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.41097805,5179 -214179,Cc1nc(NC(=O)c2ccc3c(c2)OCCO3)ccc1Br,0,0.47911522,3485 -214180,CC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccccc1,0,0.19025402,16486 -214206,COc1cc(OC)cc(-c2oc3cccnc3c2C#CCCO)c1,0,0.7808648,341 -214214,O=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCCCC1,0,0.19428347,16162 -214215,O=C(C1CCCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)C1)N1CCCC1,0,0.10308027,22215 -214222,CC(C)c1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.3660283,6724 -214228,CCC(=O)N1CCc2cc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.14152026,19967 -214235,CC(=O)c1cccc(NS(=O)(=O)N2CCOCC2)c1,0,0.1336597,20525 -214246,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.49522743,3157 -214256,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nccn1CC,0,0.10690254,22038 -214259,COc1cc(SC)ccc1C(=O)Nc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1,0,0.10517037,22128 -214265,O=C(Cn1cnnn1)NC1CCCN(Cc2ccccc2F)C1,0,0.21577835,14661 -214267,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.27056426,11169 -214271,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.34579095,7443 -214279,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(OC(F)(F)F)cc1,0,0.1352287,20424 -214281,CC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.11841633,21438 -214290,CC(=O)Nc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.17172162,17799 -214303,CCC(Oc1ccc(Cl)cc1)C(=O)NC1CCCC1,0,0.16267048,18507 -214306,COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.6533476,1072 -214333,COC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1,0,0.39183396,5759 -214349,CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.47052616,3672 -214358,COc1ccc(C)cc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.30922702,9109 -214365,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1,0,0.4049408,5347 -214375,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(Br)c1,0,0.33859688,7782 -214382,O=C(c1cc(COc2c(F)cccc2F)on1)N1C[C@H]2CC[C@H]1C2,0,0.22460602,14052 -214407,Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2cc(C3CC3)n[nH]2)no1,0,0.45338544,4025 -214421,Cc1ccc(CN(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.27373958,10973 -214435,COC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.15617234,18993 -214442,CSc1ccc(C(=O)C2CCCN(C(=O)CCn3cncn3)C2)cc1,0,0.09787997,22442 -214457,O=C(Nc1ccnn1C1CCN(Cc2cc(Cl)ccc2O)CC1)c1cccnc1,0,0.33781424,7823 -214479,CC1CN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC(C)O1,0,0.19934769,15823 -214499,COc1ccc(OCc2cc(C(=O)NC3CCc4ccccc43)no2)c(Cl)c1,0,0.62801427,1282 -214502,CC1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1,0,0.33020148,8146 -214508,CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1,0,0.16107802,18641 -214522,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc4nccnc4c3)C2)c(C)c1,0,0.28319407,10475 -214532,CCCCc1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)[nH]1,0,0.3531699,7159 -214554,O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccsc2)CC1,0,0.3005846,9533 -214578,CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.15131724,19335 -214579,COc1ccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.20188192,15659 -214585,Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1,0,0.3115986,9005 -214591,CN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCc1ccccc1,0,0.34379897,7545 -214608,Cc1cc(C)c(C)c(OCC(=O)N2CCN(c3ccccn3)CC2)c1,0,0.14355196,19842 -214638,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.13453858,20470 -214655,CCCN1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.17270538,17726 -214663,Cc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.2741063,10938 -214664,CCN(CC)C(=O)C1CCCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)C1,0,0.09272887,22654 -214668,Cc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.1707825,17887 -214673,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11868074,21423 -214675,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)c1,0,0.19348444,16224 -214676,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1,0,0.14492212,19742 -214677,O=S(=O)(c1cccs1)N1CCC2(CC1)OCCO2,0,0.22270046,14192 -214678,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3occc3C)cc2)n1,0,0.18592502,16801 -214683,CCCCc1nc2cc(C(=O)NCc3nccn3CC)ccc2o1,0,0.37479663,6379 -214689,O=C(c1nc2ccc(Cl)cn2c1CN1CCCC1)N1CCc2ccccc2C1,0,0.4643011,3802 -214713,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.3393184,7755 -214726,COc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1OC,0,0.12606676,20998 -214754,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.24566017,12672 -214778,Cc1cccc(C)c1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.1985947,15858 -214779,Cc1cccc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.11518459,21615 -214788,CCC(NC(=O)CCc1nnc(-c2cc(C)on2)o1)C12CC3CC(CC(C3)C1)C2,0,0.13791515,20231 -214797,C[C@@H]1C=CC(=O)O[C@@H]1c1ccc(Cl)cc1,0,0.32839677,8218 -214815,CC(C)C[C@@H](CC#N)N1CCN(Cc2ccccc2)CCC1=O,0,0.1748769,17586 -214817,N#CC[C@H](c1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.23184304,13546 -214830,CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.18564838,16819 -214857,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1,0,0.15558746,19041 -214870,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.32774168,8247 -214878,O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(Br)c1,0,0.27493668,10889 -214885,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.2207573,14319 -214896,Cc1cccc(OCC(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1,0,0.3863062,5957 -214898,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccco1,0,0.27394283,10954 -214944,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1Br,0,0.34192184,7639 -214956,CCc1cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C,0,0.1791874,17272 -214957,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.2520772,12244 -214960,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)c1C,0,0.21379961,14794 -214973,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC3CCCO3)cc2)c1C,0,0.25105274,12322 -214992,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.39617246,5623 -215038,O=C(c1ccc(Br)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.14490964,19743 -215039,Cc1ccccc1CC(=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.14336915,19855 -215040,Cc1ccc(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.18422556,16927 -215042,CCn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1,0,0.24494646,12720 -215062,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.14772086,19561 -215067,C=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1,0,0.20298472,15570 -215069,CCOC(=O)c1ccccc1NS(=O)(=O)c1cnn(CC)c1C,0,0.2996211,9590 -215079,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1,0,0.121231206,21274 -215082,COc1cccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.1048168,22151 -215083,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1nccs1,0,0.17001629,17943 -215096,Cc1c(C(=O)NC(=S)NCc2cccnc2)cccc1[N+](=O)[O-],0,0.27377373,10970 -215100,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1,0,0.08016755,23088 -215114,CN(C(=O)CCNC(=O)N1CC(=O)Nc2ccccc21)C1CCCCC1,0,0.10761011,22004 -215119,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1,0,0.08582438,22915 -215132,CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2O1,0,0.18138522,17120 -215138,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)c(Cl)c1,0,0.12278212,21192 -215140,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2,0,0.3268691,8294 -215154,O=S(=O)(/N=C(/Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1)c1ccccc1,0,0.19391166,16187 -215172,Cc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1C,0,0.25187,12267 -215180,CCN(C(=O)CN1C(=O)S/C(=C\c2ccccc2OC)C1=O)C1CCS(=O)(=O)C1,0,0.33684137,7862 -215186,Cc1cc(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)c(C)c(=O)oc2c1,0,0.36020046,6937 -215193,COc1ccc(CCNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC,0,0.28973132,10111 -215199,Cn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.2342884,13384 -215203,CCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.25807488,11864 -215207,CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2O1,0,0.27894646,10681 -215223,CN1CCCN(C(=O)c2ccc(Br)s2)CC1,0,0.2175119,14546 -215233,CCN(Cc1ccncc1)C(=O)c1ccc(Br)o1,0,0.14748083,19575 -215235,COC(=O)c1ccc(C)c(NS(=O)(=O)c2cn(C)nc2C)c1,0,0.26601806,11418 -215242,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1,0,0.39123684,5778 -215244,CCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1,0,0.28014398,10633 -215246,COc1cccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.3014656,9484 -215255,COc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.4002223,5495 -215267,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCCCn1ccnc1,0,0.123206146,21159 -215272,CC(C)n1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.2222083,14217 -215276,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCCC3=O)c12,0,0.11216312,21792 -215288,COc1ccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1,0,0.13586067,20379 -215294,COc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)c(OC)c1OC,0,0.1412569,19992 -215296,O=C(NCCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.10012966,22342 -215303,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.17541745,17550 -215307,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(OC)c(OC)c1,0,0.1165363,21537 -215317,CCOC(=O)c1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.096816294,22486 -215318,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)s1,0,0.13676602,20332 -215329,CCCc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.20527619,15405 -215342,C=CCn1c(C)nnc1SCC(=O)NC1CCCCC1,0,0.13932823,20122 -215355,O=C(CNC(=O)c1ccccc1)OCCCOC(=O)CNC(=O)c1ccccc1,0,0.1397482,20084 -215376,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Cl)s1,0,0.36249718,6850 -215398,O=C(Cn1ccc(C(F)(F)F)n1)NNC(=O)c1cccnc1,0,0.19066612,16454 -215401,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccco1,0,0.14039797,20052 -215402,O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.15052457,19382 -215410,CC(Oc1ccccc1)C(=O)NC1CCCCCCC1,0,0.15904672,18778 -215411,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.15357861,19199 -215423,O=C(CCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.42217278,4875 -215435,O=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCOCC1,0,0.13783462,20239 -215453,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.27567527,10854 -215463,O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.49276605,3196 -215470,O=C(NC(=S)NC1CCCC1)c1ccccc1,0,0.4271904,4737 -215493,Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14960662,19446 -215501,CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(c2)CCC3)n1,0,0.15383881,19177 -215518,CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nonc12,0,0.25972462,11765 -215530,COc1ccccc1CC(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.2711443,11133 -215532,O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.21175465,14936 -215535,O=C(Nc1cccnc1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.1360157,20365 -215550,O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccc(F)cc1,0,0.23305438,13464 -215557,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.4495308,4140 -215560,Cc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1,0,0.26711565,11357 -215565,COc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)c(OC)c1,0,0.3058505,9268 -215568,O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)Nc1ccc2c(c1)OCO2,0,0.22195749,14227 -215574,CCOc1ccccc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.2567462,11952 -215620,CC1CCN(C(=S)NC(=O)c2ccco2)CC1,0,0.25528497,12037 -215630,CC(C)(C)c1ccccc1O,0,0.27897903,10679 -215643,CCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C1CC1,0,0.1952654,16086 -215663,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)c(C)c1,0,0.18018901,17200 -215673,CCn1cc(S(=O)(=O)N2CCc3ccccc3C2)cn1,0,0.2136924,14806 -215687,Cn1c(SCC(=O)Nc2ccccc2F)nnc1C1CCCCC1,0,0.17163678,17806 -215696,O=C(CCc1nc(-c2ccccc2Cl)no1)NC1CCCC1,0,0.124717146,21075 -215716,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)o2)cc1,0,0.2996889,9583 -215734,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1cccc(C(F)(F)F)c1,0,0.16375491,18420 -215742,Cc1ccccc1[N+](=O)[O-],0,0.3323522,8063 -215757,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccco1,0,0.13415338,20493 -215760,COc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.17969888,17233 -215762,CCC(Oc1ccc(Cl)cc1)C(=O)N1CC(=O)Nc2ccccc21,0,0.42171577,4885 -215774,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.3421408,7624 -215776,CCn1cc(S(=O)(=O)NCc2ccccc2Br)cn1,0,0.28921852,10138 -215778,CCOC(=O)c1cc(C)sc1NC(=O)CSc1nccn1C,0,0.2080736,15201 -215792,O=S(=O)(Nc1ccon1)c1cc(Cl)ccc1Cl,0,0.2970359,9718 -215796,CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(OCC)c1,0,0.21132192,14976 -215802,CCC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,0,0.25276113,12207 -215817,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(C)c1C,0,0.12439872,21093 -215821,CC(Oc1cccc(Br)c1)C(=O)N1CCCN(C)CC1,0,0.1774154,17401 -215833,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.17685914,17442 -215835,COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1,0,0.16885695,18034 -215839,O=C(NCCc1nc2ccccc2[nH]1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10984286,21901 -215849,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C(=O)Nc1ccccc1,0,0.29017922,10091 -215850,O=C(NCc1ccccc1Cl)C1CCC(=O)N(C2CC2)C1,0,0.09922537,22386 -215861,CCCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1,0,0.30458257,9334 -215865,CSc1cccc(CN2CCCC(CNC(=O)c3ccco3)C2)c1,0,0.18231145,17050 -215869,Cc1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1,0,0.37408778,6408 -215878,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)nc(N)n1,0,0.2957449,9782 -215883,O=C(c1ccsc1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.16398972,18406 -215892,C#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1,0,0.34193343,7638 -215911,COC(=O)c1ccccc1NC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2,0,0.17242157,17749 -215924,O=C(c1cc(Cl)nc2ccccc12)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.567322,1988 -215933,O=C(OCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.51062614,2867 -215981,CCc1nnc(SCC(=O)Nc2ccccc2)n1CC1CCCO1,0,0.1479346,19547 -215982,CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.1924365,16311 -215989,COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.31044152,9054 -215990,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1,0,0.1380494,20217 -216006,COc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,0,0.17969926,17232 -216011,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.16874278,18052 -216012,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.15336297,19209 -216017,Cc1cc2occ(CC(=O)NC3(C)CCS(=O)(=O)C3)c2cc1C,0,0.23101802,13601 -216019,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)cc1,0,0.33356974,8014 -216030,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCCn1ccnc1,0,0.16971952,17968 -216043,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccccc1C(F)(F)F,0,0.07841668,23140 -216045,COc1ccccc1CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.08145477,23042 -216053,Cc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.38546017,5989 -216058,C=CCn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.4889972,3278 -216071,COc1cc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(OC)c1OC,0,0.22901693,13746 -216084,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Cl)c1O,0,0.7759687,366 -216092,COc1ccc(C(C)=O)cc1COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.15649141,18966 -216103,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.28787184,10218 -216105,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCCN1CCOCC1,0,0.19563772,16059 -216107,CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.10965348,21905 -216121,COc1c(/C=C2/C(=O)NC(=O)N(C)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2,0,0.17450094,17607 -216139,COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21,0,0.36461264,6777 -216144,Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2Br)n1,0,0.10348714,22204 -216158,COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.2451683,12702 -216159,Cn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.32591194,8331 -216165,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.16438083,18373 -216166,CCC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1,0,0.10950127,21915 -216182,C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O,0,0.31448826,8871 -216185,Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.21540238,14690 -216192,COc1cc(OC)cc(C(=O)NNC(=S)NC(=O)c2cccnc2)c1,0,0.15312664,19228 -216201,CC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1,0,0.09161754,22698 -216202,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1,1,0.31226817,8968 -216218,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(Br)cc1,0,0.30563873,9278 -216219,CCCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21,0,0.45641062,3971 -216230,Cn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1,0,0.2893322,10134 -216238,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,0,0.24685335,12595 -216252,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc(CCC(=O)O)c1=O,0,0.116157085,21563 -216253,CC(=O)c1cccc(NC(=O)COc2ccc3oc(=O)cc(C)c3c2)c1,0,0.22827585,13800 -216256,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.17255104,17741 -216258,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccco1,0,0.42785552,4715 -216261,CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)[nH]c1=O,0,0.16612224,18248 -216292,CC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.20065732,15752 -216296,CC1(C(=O)N2CCC(CC3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1,0,0.25611857,11990 -216304,Cc1ccccc1C(=O)N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,0,0.70379406,721 -216307,Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)cc2)c1,0,0.64063346,1164 -216343,COc1cccc(CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.14936206,19461 -216348,Cc1cnc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cn1,0,0.28778276,10222 -216351,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCCC3)cc2)cc1,0,0.29451862,9846 -216354,Cc1ccc(NC(=O)CSCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.059418615,23557 -216355,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.4324721,4583 -216356,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.11231539,21782 -216363,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.23711765,13207 -216365,CC(OC(=O)c1ccccc1NCCO)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.09500529,22546 -216371,CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCCCC1,0,0.2740834,10941 -216372,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C,0,0.19969226,15804 -216376,Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.16966727,17971 -216388,COc1ccc(NC2CCCN(C(=O)c3ccc(C)nc3)C2)cc1,0,0.25465742,12079 -216396,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.10882217,21952 -216399,Cc1cc(C)c(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C,0,0.28644463,10289 -216406,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.25306523,12186 -216407,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.19565955,16058 -216415,CN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1,0,0.13723567,20287 -216454,Cc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1,0,0.15486576,19096 -216462,COc1cccc(OCc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)c1,0,0.28089786,10591 -216465,COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)no1,0,0.21348187,14820 -216483,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.08628965,22900 -216488,CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1,0,0.10277272,22225 -216511,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.24735023,12560 -216519,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2oc(C)cc2C)cc1,0,0.3974219,5583 -216558,COc1ccc(NC(=O)COc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.20985588,15094 -216566,Cc1cc(C)c(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)o1,0,0.16401762,18405 -216574,O=C1CCCCN1CCCC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.06698619,23413 -216577,CCOCc1cc(CN2CCCC(CNC(=O)c3ccco3)C2)ccc1OC,0,0.24091104,12982 -216580,O=C(c1cnccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.13881809,20167 -216583,CC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.12006034,21343 -216584,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cnc2ccccn2c1=O,0,0.32063013,8564 -216587,Cc1ccc(NC(=O)c2oc3ccccc3c2C)nc1,0,0.5282245,2561 -216589,CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)NC3CC3)nc2c1,0,0.1998254,15796 -216591,O=C1CN(C(=O)COc2c(F)c(F)cc(F)c2F)c2ccccc2N1,0,0.09487147,22552 -216611,Cc1cc(C)c(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cc1C,0,0.13917686,20137 -216612,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccs2)c(OC)c1,0,0.16215803,18547 -216617,CCN(CCn1cccn1)C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.1255172,21032 -216623,Cc1ccc(NC2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1C,0,0.072761975,23273 -216633,Cc1cc(C)c(OCC(=O)OC(C)C(=O)NC2CC2)c(C)c1,0,0.07283353,23271 -216641,Cc1c(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)oc2ccccc12,0,0.17439781,17616 -216671,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.34024775,7705 -216692,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(F)cc1,0,0.18850029,16603 -216713,COc1ccccc1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.105185136,22127 -216724,CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,0,0.2833795,10471 -216726,CCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.04928536,23670 -216731,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13849302,20184 -216743,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.096951306,22480 -216746,COCCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13840042,20191 -216774,COc1ccc(OCc2cc(C(=O)NCCN3CCCc4ccccc43)no2)c(Cl)c1,0,0.54841584,2251 -216779,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(OC)c2)NC(=O)NC1C,0,0.3048902,9318 -216780,O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09358173,22607 -216786,Cc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.4519016,4066 -216800,O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.08617,22903 -216801,CN(C)c1cccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.13479172,20453 -216820,C=CCOc1cccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.16669764,18197 -216827,COc1cccc(CN2CC(C(=O)NCCn3ccc(C)n3)CCC2=O)c1,0,0.13221832,20628 -216834,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(CCO)Cc1cccs1,0,0.53225553,2501 -216869,O=C(c1ccnc(Cl)c1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.19290991,16272 -216882,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1C,0,0.16522825,18310 -216883,O=C(NCCOc1ccccc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.17919461,17270 -216893,CCCc1ccc2oc(C(=O)N(Cc3nccn3C)C(C)C)c(C)c2c1,0,0.3342528,7980 -216914,CCCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)on1,0,0.16903476,18015 -216916,CC(C)c1ccc(NC2CCCN(C(=O)c3cnn(C(C)C)c3)C2)cc1,0,0.21751484,14545 -216925,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCC(OC)C2)no1,0,0.16755384,18143 -216931,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1cccc(F)c1,0,0.08673511,22883 -216941,COCC1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)C1,0,0.15667519,18943 -216948,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)nc1,0,0.2158313,14656 -216949,CCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.08797951,22842 -216954,Cc1ccc(-c2csc(NCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.5803394,1840 -216963,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC(N)=O)cc1,0,0.3331246,8035 -216964,CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.35246524,7185 -216992,CCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.11268074,21761 -216997,CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.37130043,6515 -217000,CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1OCC,0,0.14252207,19904 -217002,COc1ccc(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.09024953,22762 -217003,O=C(COC(=O)Cc1c(F)cccc1Cl)NC(=O)c1ccccc1,0,0.13318592,20556 -217008,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.24608834,12639 -217015,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)s1,0,0.098733775,22405 -217027,Cc1cc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)cc(C)c1Cl,0,0.51840645,2715 -217036,CCOC(=O)N1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.23688982,13225 -217045,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09084525,22740 -217058,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.23307739,13462 -217060,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.22407867,14089 -217061,O=C(NCC1CCCO1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.30510762,9309 -217075,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCOC2=O)cc1,0,0.18405282,16935 -217103,O=C(COC(=O)c1ccco1)NCCNC(=O)COC(=O)c1ccco1,0,0.063720085,23477 -217104,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.1203456,21329 -217110,CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)NC2(C)C,1,0.33441213,7972 -217112,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1cccc(C(F)(F)F)c1,0,0.11860064,21426 -217119,COc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.108434655,21974 -217128,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nncs1,0,0.13047391,20737 -217131,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)[nH]c1=O,0,0.06824011,23378 -217137,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.09544831,22533 -217150,CCOC(=O)C1CCCCN1C(=O)c1oc2c(Cl)cc(C)cc2c1C,0,0.3959575,5629 -217152,O=C(c1cccc(Cl)c1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.12493873,21058 -217164,CS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.23049213,13644 -217169,CC1=C(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)OCCO1,0,0.1887454,16583 -217170,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc(F)c(F)c2)C1,0,0.16388515,18413 -217208,CN(C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1)C1CCCCC1,0,0.104709834,22156 -217218,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C4CC4)on3)C2)CC1,0,0.19746111,15943 -217235,CCC(=O)C1CCCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)=O)CC3)c2)C1,0,0.09120083,22719 -217241,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2ccncc2)cc1,0,0.28524807,10364 -217262,COCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.07811243,23152 -217292,O=C(CCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.095271714,22541 -217301,O=C(c1cccc(OC2CCN(Cc3cccc(OCCO)c3)CC2)c1)N1CCCC1,0,0.2401716,13028 -217311,COC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1,0,0.19788055,15907 -217337,O=C(NCC1CCCN(C2Cc3ccccc3C2)C1)c1cccs1,0,0.2977966,9676 -217360,CSc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.22077812,14316 -217370,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.13436459,20484 -217375,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)cc1C,0,0.28530157,10354 -217380,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CN2CCOC2=O)C1,0,0.12664637,20966 -217386,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)/C=C/c2cnc[nH]2)C1,0,0.25843474,11849 -217439,CN(CCCC1CCCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.15565848,19030 -217454,Cc1cnc(CNC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)cn1,0,0.28806433,10209 -217455,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2ccc(CO)o2)CC1,1,0.40071055,5474 -217468,COCc1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.1642455,18384 -217482,Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.26939443,11223 -217487,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)Nc1ccccc1,0,0.23989338,13041 -217493,COc1ccccc1C(=O)C1CCCN(C(=O)c2cnn(C(C)C)c2)C1,0,0.20609777,15344 -217503,CCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.12139767,21265 -217525,Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1,0,0.1933326,16233 -217526,O=C(c1ccco1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.17686278,17441 -217528,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccco1,0,0.21249428,14887 -217538,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccccc1,0,0.12358477,21132 -217556,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.22804426,13818 -217583,CSc1ccccc1OCc1cc(C(=O)NCCc2ccco2)no1,0,0.37132406,6514 -217587,CC(C)(O)C#Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.3082842,9160 -217595,CN(C)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.17235053,17757 -217607,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)c1,0,0.5083055,2901 -217632,O=C(Nc1ccnn1C1CCN(C2CCCC2)CC1)c1ccccc1Cl,0,0.18831658,16619 -217637,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(C)c2c1,0,0.44816563,4190 -217641,COc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.36909887,6615 -217646,Cc1ccc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.334086,7990 -217660,Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.39900854,5531 -217663,O=C(NCCN1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.18229191,17052 -217674,COc1cc(C(=O)N2CCCCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.11778644,21468 -217700,COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2,0,0.44045597,4374 -217714,CCN(C(=S)NC(=O)C1CC1)c1ccccc1,0,0.28175816,10544 -217716,CCOc1ccc(OCc2ccc(C(=O)N3CCCCC3)o2)cc1,0,0.1423838,19914 -217745,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.41754794,4998 -217751,Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCN3CCOCC3)o2)c1,0,0.42337584,4831 -217769,CN(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F)c1ccccc1,0,0.21020603,15066 -217772,CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1,0,0.22876352,13761 -217773,COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1[N+](=O)[O-],0,0.46533,3790 -217774,O=C(NNC(=S)NCc1ccco1)c1ccccc1Br,0,0.36398575,6795 -217793,CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(OC)c3)cc2)CC1,0,0.23022409,13666 -217816,COc1ccccc1N1CCN(C2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)CC1,0,0.16875805,18049 -217819,CC(C)(C)c1cc(C(=O)N/N=C/c2ccncc2)n[nH]1,0,0.4522245,4054 -217831,Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(F)cc3C)c2c1,0,0.53897744,2404 -217842,COc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.28971317,10113 -217854,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09562218,22529 -217865,Cc1ccc(NC(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2F)cc1C,0,0.22858363,13780 -217872,O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.28398165,10439 -217873,Cc1cccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)c1,0,0.3284054,8217 -217877,Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1,0,0.6316539,1245 -217878,CC(C(=O)Nc1ccccc1Br)N1c2cccc3cccc(c23)S1(=O)=O,0,0.42104307,4898 -217880,CC(C)c1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1,0,0.22104602,14301 -217896,O=C(N/N=C/c1ccccc1O)C1CC(=O)N(c2ccc(Cl)cc2)C1,1,0.8167361,223 -217926,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.099075325,22391 -217934,Cc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.20231609,15625 -217940,CCCCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.2958712,9775 -217941,CN1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,0,0.37101108,6527 -217942,COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1,0,0.18089353,17148 -217952,Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)o1,0,0.08269347,23006 -217961,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)no1,0,0.13265492,20599 -217964,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cccnc1,0,0.16687027,18185 -217980,Cc1ccc(OCc2cc(C(=O)N3CCc4[nH]cnc4C3c3ccccn3)no2)cc1C,0,0.1708326,17882 -217998,COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1,0,0.53192157,2507 -218004,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccs1,0,0.3731034,6445 -218015,Cc1cc(C)nc(NC(=O)NC(=O)c2ccccc2)n1,0,0.3346517,7964 -218024,Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)N3CCOCC3)c2c1,0,0.5874528,1737 -218053,O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.120897174,21291 -218062,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)s1,0,0.65745574,1040 -218086,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O,0,0.43506327,4514 -218104,O=C(COc1ccc2ccccc2c1)Nc1ccc(Br)cc1C(=O)O,0,0.12970628,20767 -218109,Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.24220547,12895 -218112,CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.3646583,6775 -218126,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1,0,0.34602803,7431 -218143,CCCCn1c(N)c(N(CC)C(=O)CSCc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.08075212,23064 -218151,Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.15919623,18766 -218161,CC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1,0,0.124242105,21103 -218180,CCOc1ccccc1N1CCN(C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)CC1,0,0.099469446,22373 -218183,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCSc1ccccc1,0,0.094586514,22568 -218185,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.1778274,17378 -218189,CCOc1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.085807644,22916 -218205,COc1cccc(CC(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.14337738,19854 -218212,CCOc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16988136,17954 -218213,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1,0,0.35700348,7026 -218232,O=C(NCCc1ccccc1)c1ccccc1SCC(=O)N1CCCC1,0,0.08920974,22796 -218242,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)cc1,0,0.071100675,23307 -218243,CCC(C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccccc1,0,0.21949424,14397 -218244,O=C(CC1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.188034,16648 -218253,CC1CCN(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.06315943,23489 -218257,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1CCC1,0,0.16569844,18278 -218259,CCOC(=O)C1=C(COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.29226604,9972 -218265,N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CCCCC1,0,0.06626772,23427 -218287,COc1ccccc1C(=O)NCCC(=O)NCC(C)(C)N1CCOCC1,0,0.11617379,21561 -218298,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1cccc(Cl)c1,1,0.46906596,3708 -218311,Cc1ccc(C)c(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.15426512,19144 -218314,O=C(NC1CCC(O)CC1)c1cccnc1Sc1ccccc1Cl,0,0.25019416,12373 -218324,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCCC1,0,0.36852288,6632 -218337,Cc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.27555063,10860 -218344,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.52902937,2550 -218355,COCCCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.27930284,10668 -218365,CCOc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.37712017,6288 -218375,CCc1ccc(C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.34356254,7556 -218377,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3F)c2)CC1,0,0.14676638,19622 -218388,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccccc1,0,0.47253764,3624 -218398,CCc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.16267125,18506 -218456,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1,0,0.4453612,4239 -218466,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.23890786,13099 -218481,CCOc1ccc(NC(=O)CN(C)C(=O)CCc2ccccc2Cl)cc1OCC,0,0.18991132,16511 -218483,O=C(COc1ccccc1)Nc1ccncc1Cl,0,0.22575034,13976 -218485,O=C(NC1CCSc2ccccc21)c1ccccc1Cl,0,0.30874318,9137 -218490,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1cccc(O)c1,0,0.46368036,3816 -218492,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F,0,0.09168409,22695 -218495,CS(=O)(=O)Oc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1Cl,0,0.14050947,20040 -218502,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1,1,0.9801562,1 -218511,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccc(C)cc3nc21,0,0.5157813,2758 -218522,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.26588497,11432 -218523,CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12,0,0.30795446,9177 -218524,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)cc(=O)oc2c1,0,0.120428115,21320 -218533,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCc1c[nH]c2ccccc12,0,0.34205917,7629 -218537,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)N(CC)CC)cc3)c2)CC1,0,0.29365548,9891 -218539,COc1cccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)c1,0,0.51067877,2862 -218550,CN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1,0,0.3985608,5548 -218576,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.11999611,21346 -218577,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.11999611,21347 -218584,Cc1ccc(C)c(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.22160073,14253 -218590,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](C(=O)O)c1ccccc1,0,0.14864206,19504 -218608,COc1cccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)c1,0,0.40406373,5376 -218616,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2)CC1,0,0.13835797,20193 -218635,COc1ccccc1C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.28158134,10556 -218643,COc1ccccc1C(=O)N1C(CC(=O)Nc2ccc(C)c(C)c2)C(=O)NC2CCCCC21,0,0.18899456,16564 -218648,COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.35200697,7202 -218651,CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccco1,0,0.13715783,20294 -218661,CCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.14255574,19902 -218669,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.28485888,10387 -218676,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.2310373,13600 -218691,CCCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N,0,0.45308912,4033 -218705,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)n3)cc2)cc1,0,0.52964735,2540 -218721,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.1888955,16572 -218727,O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1ccccc1F,0,0.49955136,3071 -218740,CC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCC1CCC(C(=O)O)CC1,0,0.13767698,20249 -218745,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1Cl,0,0.33186755,8085 -218747,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1,0,0.11228711,21784 -218753,CCCc1c(C(=O)N/N=C/c2ccc(C)s2)nnn1-c1nonc1N,0,0.49796176,3105 -218794,CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.30566368,9277 -218810,Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1,0,0.092152275,22682 -218818,Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1C,0,0.24151099,12946 -218822,Cc1ccc(C)c(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.088956095,22812 -218823,Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)o1,0,0.21328165,14833 -218868,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.28359345,10461 -218873,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1,0,0.089952335,22769 -218884,C=CCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21,0,0.5095668,2877 -218890,C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1,0,0.25688463,11942 -218893,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.1727756,17719 -218909,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3)CC1)CC2,0,0.14418311,19794 -218910,Cc1c(OC(C)C(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.17497568,17577 -218920,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1ccncc1,0,0.20231915,15624 -218926,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.15292358,19239 -218961,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cn1,0,0.12322086,21158 -218978,CC/C(=N\NC(=O)c1ccccc1Cl)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.32150882,8519 -218988,COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.11684975,21522 -218991,C=CCOc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC,0,0.2663302,11399 -219020,CCOc1ccc(OCCCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.13982375,20080 -219028,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.20756754,15233 -219034,CN(C)S(=O)(=O)c1cccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.21658398,14600 -219082,CC(=O)Nc1ccc(C(=O)N(C2=NC(C)CS2)c2ccc(Cl)cc2)cc1,0,0.24866599,12479 -219091,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c(C)c1,0,0.1060378,22081 -219098,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.048106246,23680 -219133,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccccc1,0,0.1375858,20256 -219136,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1,0,0.22324614,14145 -219156,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Cl)cc3)nnn2-c2nonc2N)cc1,0,0.6006225,1586 -219158,CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1,0,0.5419877,2350 -219174,Cc1ccnc(NC(=O)CNC(=O)c2ccccc2Br)c1,0,0.13804112,20220 -219208,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.40437573,5366 -219223,CC1CCN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)CC1,0,0.080479756,23077 -219224,CC1CC(C)CN(C(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)C1,0,0.061564792,23526 -219237,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccco3)c2)cc1,0,0.1388012,20168 -219240,Cc1cccc(COc2ccccc2C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.23931174,13076 -219242,CCOc1ncccc1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.23494454,13350 -219245,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.12493337,21060 -219259,O=C(O)C1CCN(C(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(c4cccc(Cl)c4)N3C2=O)CC1,0,0.28694874,10262 -219277,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.18219636,17059 -219328,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.15741192,18891 -219329,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.22495133,14036 -219339,Cc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12,0,0.26419643,11532 -219341,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.35788146,7003 -219355,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1)C1CCCO1,0,0.23345475,13435 -219357,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1C(F)(F)F)C1CCCO1,0,0.18090403,17147 -219362,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.17124508,17837 -219388,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c(OC)c1,0,0.60962194,1478 -219391,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(C)cc1,0,0.5053379,2953 -219428,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.14865999,19503 -219429,Cc1cccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2cccc(C)c2)c1,0,0.24130465,12964 -219431,Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,1,0.80807024,245 -219438,Cc1c(OC(C)C(=O)NCCCN2CCOCC2)ccc2c1oc(=O)c1ccccc12,0,0.26768622,11314 -219467,CC(=O)c1cccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.15561658,19036 -219469,CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)NC1C,0,0.21511748,14705 -219501,Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1Cl,0,0.3163717,8766 -219518,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.19273244,16290 -219519,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1,0,0.07950275,23097 -219536,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.15421247,19146 -219553,COc1ccccc1Oc1ccc(N2CC(C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.23107255,13598 -219554,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c1,0,0.22407888,14088 -219559,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)nc12,0,0.20413308,15490 -219589,CCOc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2OC)cc1,0,0.7684328,393 -219605,Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccccc3n2)cc1,0,0.6207487,1355 -219620,CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccc(Br)o1,0,0.21127185,14981 -219627,Cc1ccccc1NC(=S)NNC(=O)c1ccco1,0,0.28997084,10099 -219630,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.31611377,8782 -219633,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)no1,0,0.32912573,8190 -219650,Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3cccc(Br)c3)c2)n[nH]1,0,0.65622455,1050 -219653,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.137836,20238 -219654,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,0,0.29911575,9610 -219656,Cn1ncc(Br)c1C(=O)NC1CCCC1,0,0.27243966,11056 -219673,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.16650444,18212 -219675,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Br,0,0.2888789,10159 -219682,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)c(Br)c1,0,0.3372025,7848 -219700,CC12CCC(C(=O)NNC(=O)c3ccc(Br)cc3)(OC1=O)C2(C)C,0,0.27998638,10641 -219702,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.09228582,22673 -219718,CC1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)CC1,0,0.18706852,16729 -219736,O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.31961334,8607 -219749,O=NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.19326094,16240 -219770,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CN2CCOCC2)cc1,0,0.31512755,8839 -219771,COc1cc(NC(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)cc(OC)c1OC,0,0.372518,6470 -219777,Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc1,0,0.15047503,19387 -219803,O=C(CSc1nc2sccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.0722824,23284 -219821,CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1,0,0.19197251,16346 -219836,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.076386355,23194 -219838,CSCC[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)N1CCC[C@H]1CO,0,0.12107218,21278 -219845,CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C(N)=O)CO1,0,0.21524303,14696 -219856,COc1ccccc1N1C(=NC(=O)CCc2ccccc2)SC2CS(=O)(=O)CC21,0,0.19570868,16057 -219893,CNC(=O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1C,0,0.11113874,21837 -219908,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.37811193,6258 -219931,CC/C(=N\NC(=O)c1ccccc1O)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.35809308,6996 -219946,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4ccccc4)CC3)ccc12,0,0.14113012,20001 -219951,Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.08451785,22950 -219973,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.098553784,22415 -219977,COc1cc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.32943496,8176 -219984,COc1ccc(CNC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.21162353,14946 -219998,CCc1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.24641474,12613 -219999,Cc1cccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1C,0,0.38914835,5863 -220011,O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1cc(Cl)ccc1O,0,0.2681698,11289 -220022,Cn1ncc(Br)c1C(=O)NC1CCCCCC1,0,0.27243966,11057 -220045,COc1ccc(CCNC(=O)c2c(C)nn(CC(C)C)c2Cl)cc1OC,0,0.34808207,7344 -220047,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3)CC2)c1,0,0.1172131,21507 -220052,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.45781088,3938 -220055,CC(C)(C)c1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.13289306,20582 -220056,O=C(NCCC(=O)N1CCCCC1)c1ccccc1Cl,0,0.10620468,22072 -220069,COc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.17075467,17890 -220072,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.09661571,22496 -220074,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.18810457,16637 -220087,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12,0,0.28188473,10537 -220127,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OCC,0,0.39434686,5684 -220146,O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1c[nH]c2ccccc12,1,0.5457266,2297 -220160,COC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)nc1C,0,0.40335974,5403 -220163,CC(C)(CNC(=O)CCC1CCCC1)CNC(=O)CCC1CCCC1,0,0.17395714,17650 -220183,CCCCOc1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.17073086,17892 -220198,COc1ccc(CC(=O)NNC(=O)c2ccc(Br)o2)cc1,0,0.16146645,18605 -220223,CCN(C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.39998847,5500 -220228,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,0,0.1702428,17926 -220237,Cc1ccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.13081816,20717 -220239,Cc1cc(OCCCC(=O)Nc2cccc(-n3cnnn3)c2)ccc1Cl,0,0.26616126,11409 -220251,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(CCO)cc3)cc2O1,0,0.288497,10182 -220253,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.20739208,15246 -220265,CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.057165425,23581 -220289,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)cc1,0,0.13946475,20108 -220294,CCn1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cn1,0,0.28961208,10122 -220308,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.13596328,20370 -220323,COc1ccccc1CNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1,0,0.16470657,18346 -220329,Cc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.25459224,12082 -220330,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.10723942,22021 -220337,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.13141091,20675 -220342,COc1ccc2c(C)c(CCC(=O)NCCCN3CCCC3=O)c(=O)oc2c1C,0,0.10634037,22062 -220344,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCCC1=O,0,0.15286446,19245 -220347,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.12476609,21071 -220354,Cc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.24691513,12587 -220359,Cc1ccc(C)c(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)c1,0,0.39172465,5762 -220369,CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1,0,0.19079906,16441 -220370,CCOc1cc(C(=O)N=c2sccn2C)cc(Br)c1OC,0,0.4521843,4055 -220376,CC(=O)N1CCN(C(=O)c2oc3ccccc3c2C)CC1,0,0.20268534,15592 -220385,Cc1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.13191587,20644 -220388,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.1190082,21405 -220394,COC(=O)c1ccc(COc2cccc3c2OC(C)(C)C3)cc1,0,0.28642526,10290 -220396,CCOC(=O)C1CCN(C(=O)CCNC(=O)c2ccccc2OC)CC1,0,0.11053309,21871 -220404,CCn1c(=S)sc2c(=O)n(CC(=O)NC(C)CCc3ccccc3)c(C)nc21,0,0.22550254,13991 -220407,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.34529927,7472 -220411,CCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc(=S)n3CC)c2=O)cc1,0,0.17823054,17349 -220435,O=C(c1cccs1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.2819593,10533 -220458,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1,0,0.45300883,4038 -220481,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)c(C)c1,0,0.14401327,19805 -220482,COc1cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc(OC)c1OC,0,0.21258079,14881 -220492,Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc(O)ccc12,0,0.27132508,11120 -220497,O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc21,0,0.3444114,7515 -220500,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,0,0.19404337,16180 -220539,CC(=O)CCSc1ncnc2sc(-c3ccccc3)cc12,0,0.2567144,11956 -220563,CCc1cc(C(=O)N2CCCc3ccccc32)sc1C,0,0.40356877,5393 -220574,CCOc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.21795046,14509 -220588,COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC,0,0.64289546,1139 -220589,Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)n1,0,0.43591967,4490 -220624,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)c1,0,0.36335453,6818 -220631,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c1,0,0.2982457,9648 -220640,CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1,0,0.4468701,4216 -220647,CC(=O)NC(CC(=O)N(Cc1ccccc1)c1ccc(C)cc1)c1ccccc1,0,0.2210757,14294 -220652,CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,0,0.26730508,11337 -220661,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)c1,0,0.21042491,15047 -220669,O=C(Nc1ccccc1Oc1ccccc1)C1=COCCO1,0,0.3358072,7905 -220678,COc1ccccc1C(=O)NCCC(=O)N1CCCC(C)C1,0,0.075327255,23226 -220684,CCCCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.21854462,14471 -220696,O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)c(C(=O)O)c1,0,0.32893267,8197 -220701,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1,0,0.4198205,4937 -220707,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cccs1,0,0.29467523,9840 -220708,O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC1C=CS(=O)(=O)C1,0,0.2746727,10909 -220711,CC(NC(=O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1)c1ccccc1,0,0.169457,17985 -220748,Cc1ccc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)o1,0,0.28910428,10147 -220756,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1,0,0.2830146,10488 -220764,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.17796873,17370 -220779,Cc1c(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.33571315,7911 -220785,Cc1cc(C)n2nc(CC(=O)NNC(=O)COc3ccccc3)nc2n1,0,0.14698225,19602 -220801,Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.18145595,17110 -220822,Cc1c(C)c2ccc(OCC(=O)Nc3nccs3)cc2oc1=O,0,0.2945012,9848 -220853,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.13431369,20486 -220858,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.2401739,13027 -220878,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,0,0.11305721,21736 -220895,CCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.33885142,7770 -220897,COCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.180406,17184 -220908,Cc1cccc(NC(=O)CSCC(=O)NCc2ccco2)c1,0,0.13137923,20680 -220912,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.12826602,20866 -220914,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1,0,0.21757326,14543 -220916,CCOc1ccccc1OCC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19000974,16504 -220931,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.18565804,16817 -220966,CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.17714328,17419 -220975,COc1ccc2oc(C(=O)N3CCc4ccccc43)c(C)c2c1,0,0.58427715,1778 -221000,CCOc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.37124175,6518 -221043,COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.20017657,15776 -221047,Cc1c(CCC(=O)NCCCN2CCCC2=O)c(=O)oc2c(C)c(O)ccc12,0,0.10308607,22214 -221059,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.23702525,13215 -221063,COc1cccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.093888186,22594 -221068,COc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.14457777,19767 -221069,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.2845247,10408 -221070,Cc1c(C)c2c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.3204354,8570 -221074,CSCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.16170491,18584 -221083,O=C(Cc1ccsc1)Nc1ccc(Cl)cc1Cl,0,0.33707392,7853 -221084,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)C)c(=O)[nH]c1=O,0,0.21187235,14924 -221090,CN(C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.1556863,19026 -221099,CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.20929134,15127 -221108,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1,0,0.14721356,19588 -221126,O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NCCCn1ccnc1,0,0.36851138,6634 -221133,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.09897373,22394 -221148,COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.21192142,14921 -221152,C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.34772965,7355 -221157,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.12662135,20969 -221172,COc1ccc(CCN(C)C(=O)c2c(C)nn(CC(C)C)c2Cl)cc1OC,0,0.21683204,14588 -221174,Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12,0,0.30181605,9468 -221177,COc1ccc(CCN(C)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OC,0,0.24433386,12755 -221181,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.215493,14686 -221182,COc1ccc(CCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1,0,0.2291108,13738 -221185,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.22952405,13708 -221192,COc1ccc(CCNC(=O)[C@H](C)NC(=O)[C@@H]2CSC3c4ccccc4C(=O)N32)cc1,0,0.15890008,18792 -221209,Cc1cccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)c1,0,0.508803,2896 -221210,COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.25459224,12083 -221213,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.245667,12671 -221220,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1,0,0.24082173,12987 -221222,COc1cccc(NC(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)c1,0,0.22680098,13901 -221226,Cc1[nH]c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1C,0,0.5412006,2369 -221228,COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)c1,1,0.3454793,7457 -221232,CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)c1ccccc1,0,0.3132394,8924 -221238,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cc(Cl)ccc1Cl)C1CCCO1,0,0.2426565,12862 -221239,O=C(N=C1SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl)C1CC1,0,0.23537746,13327 -221243,COc1ccc(CC(=O)NC2CCSc3ccccc32)cc1OC,0,0.26931658,11228 -221247,COc1ccc(CCN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OC,0,0.3130154,8931 -221266,CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2,0,0.25517595,12045 -221284,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.24571,12670 -221314,COc1ccc2oc(C(=O)NC3CCCCC3)c(C)c2c1,0,0.3867754,5937 -221318,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.14626595,19651 -221338,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.17264743,17729 -221341,Cc1cc(C)cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.43530485,4506 -221368,Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)nc1,1,0.40228313,5434 -221389,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCn3ccnc3)c12,0,0.216112,14637 -221396,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1)C1CC1,0,0.10627531,22068 -221411,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCC2)cc1,0,0.23174427,13557 -221414,CCC(c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.16878437,18043 -221415,CC(=O)NC(CC(=O)N1CCCC1)c1ccccc1,0,0.12081761,21297 -221422,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc12,0,0.19021533,16490 -221444,CCCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.30925065,9106 -221454,COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC,0,0.24420224,12761 -221455,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.11112875,21838 -221482,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)cc1,0,0.12856789,20845 -221491,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.121325456,21270 -221504,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.13858193,20178 -221505,CC(=O)Nc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)cc1,0,0.27490088,10893 -221516,Cc1c(Cl)cccc1NC(=O)Nc1cccnc1,0,0.24261686,12865 -221526,COc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.31918648,8629 -221562,C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(O)c1,0,0.62521905,1307 -221565,COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.46456826,3798 -221570,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.39923674,5521 -221571,COc1cc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1O,0,0.5489245,2238 -221576,CN1CCN(NC(=O)Nc2ccc(Br)cc2Cl)CC1,0,0.216357,14617 -221579,COc1ccc(NC(=O)N2CCCc3ccccc32)c(OC)c1,0,0.3318892,8084 -221585,O=C(Nc1ccc([N+](=O)[O-])cc1)Nn1cnnc1,0,0.20081985,15731 -221587,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1,0,0.32319966,8446 -221594,CCCCc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1,0,0.37827042,6253 -221595,C/C(=N\NC(=O)C1CCCC1)c1ccc(C(C)C)cc1,0,0.3374492,7837 -221605,O=S(=O)(N/N=C\c1ccccc1O)c1ccc(Cl)cc1,0,0.7153525,658 -221611,Cc1ccc(NC(=O)NN2CCN(C)CC2)cc1C,0,0.20110016,15710 -221626,C/C(=N/NC(=O)c1ccc(Br)s1)c1ccncc1,0,0.4957409,3148 -221629,C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1c[nH]c2ccccc12,0,0.46799532,3733 -221633,COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.21464881,14740 -221638,O=C(N/N=C/c1cccc(Cl)c1)C1CCCC1,0,0.39403346,5690 -221656,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1,0,0.2303392,13653 -221657,COc1ccc(OC)c(NC(=O)Nc2cnccn2)c1,0,0.23705877,13209 -221668,CCOc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OCC,0,0.3395508,7739 -221670,O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1,0,0.44197705,4333 -221686,C=CCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.21534944,14693 -221692,COCCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.40686038,5289 -221699,Cc1ccc([N+](=O)[O-])cc1NC(=S)NCCc1ccccc1,0,0.34444267,7513 -221717,Nc1ccc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1,0,0.7165624,647 -221726,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.35545775,7079 -221738,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1cccnc1,0,0.30096048,9514 -221740,C/C(=N\NC(=O)Cc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.32476276,8375 -221748,CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)c(OCC)c1,0,0.34239388,7613 -221766,Cc1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)o1,0,0.6897008,815 -221773,O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1,0,0.6055989,1521 -221794,COC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C,0,0.16121732,18629 -221796,Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1,0,0.3333451,8021 -221815,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCCC1,0,0.21358971,14812 -221821,O=S(=O)(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.33850944,7790 -221833,COc1ccc(NC(=O)NC2CCCc3ccccc32)cc1OC,0,0.39712402,5592 -221855,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccc(C)cc12,0,0.25238386,12225 -221878,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.266894,11366 -221884,Cc1ccc(C)c(NC(=O)NCc2ccccn2)c1,0,0.23230533,13513 -221888,COc1ccc(CNC(=O)c2cc3cccc(OC)c3oc2=N)cc1,0,0.518079,2721 -221905,CCc1ccc(C(=O)NN=C2CCCCCC2)s1,0,0.41162825,5161 -221906,Cc1ccsc1C(=O)NN=C1CCCCCC1,0,0.3868416,5933 -221908,Cc1ccc(Cl)cc1NC(=O)NCc1cccnc1,1,0.18056794,17172 -221935,COc1ccc(OCc2cc(/C=N\NC(=O)c3ccccc3)ccc2OC)cc1,1,0.6077966,1497 -221941,CCC(C)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.17376976,17657 -221942,CC(=O)N(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.38394764,6051 -221943,O=C(Nc1ccccc1)Nc1cnccn1,0,0.3127403,8943 -221954,O=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl,0,0.2130783,14848 -221976,Cc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)c(C)c1,0,0.12696585,20938 -221994,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1,0,0.26134723,11675 -221995,COc1ccc(NC(=O)NCCCCc2ccccc2)cc1OC,0,0.2671435,11351 -222023,O=C(NCc1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.2243767,14071 -222026,COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.37698072,6294 -222030,COc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.3399769,7716 -222044,O=C(Nc1cccc(Cl)c1)Nc1cnccn1,0,0.29719633,9708 -222048,COc1cc([N+](=O)[O-])ccc1NC(=O)NCCCN1CCCC1=O,0,0.16142398,18610 -222075,CCC(C)c1ccc(NC(=S)N2CCCC2)cc1,0,0.15965267,18734 -222076,CCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23357178,13431 -222081,COc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.1879456,16653 -222107,Fc1ccccc1NC(=S)NCCc1ccc(Cl)cc1,0,0.414767,5079 -222117,CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1O,0,0.28136197,10573 -222119,CCc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.34419787,7530 -222126,O=C(N/N=C\c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,0,0.67566365,897 -222128,CCOc1ccccc1C(=O)N/N=C/c1ccoc1,0,0.36804414,6648 -222131,COc1ccc(OC)c(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.78555006,317 -222135,C/C(=N\NC(=O)c1ccccc1F)c1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.38010874,6190 -222140,CCC(C(=O)N/N=C(\C)c1cccnc1)c1ccccc1,0,0.3194177,8621 -222160,COc1ccc(C)cc1NC(=O)NC1CCCCCCC1,0,0.19642177,16006 -222166,O=C(Cc1ccc(O)cc1)N/N=C/c1cccnc1,0,0.4177461,4995 -222176,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.2946599,9841 -222192,COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1C,0,0.2927071,9938 -222196,COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1,0,0.21006528,15078 -222204,CCOc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.34425965,7526 -222215,CC(NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCO2,0,0.22081198,14314 -222220,N#CCC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.63465255,1213 -222228,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2,0,0.35320538,7157 -222237,Cc1c(NC(=O)Nc2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.28743353,10234 -222241,Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.5856215,1758 -222276,CN1CCN(NC(=O)/C=C/c2ccc(Br)cc2)CC1,0,0.47372696,3596 -222300,Cc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2c1,0,0.3660602,6722 -222302,CCOc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.39176953,5761 -222319,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.310207,9063 -222322,COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(Br)cc(C)c3n2)c1,0,0.7064478,706 -222328,O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.13552818,20400 -222330,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,0,0.37858406,6239 -222333,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.2607548,11710 -222351,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.2863606,10292 -222365,Cc1ccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C,0,0.19852288,15869 -222375,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1,1,0.5766569,1884 -222380,Cc1nn(CC(=O)NNC(=O)c2cccc(Br)c2)c(C)c1[N+](=O)[O-],0,0.30137515,9487 -222389,O=C(CCCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1,0,0.26452976,11515 -222400,Cc1ccc(C(C)NC(=S)NC2CCCCC2)c(C)c1,0,0.15247649,19272 -222408,CCOc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1,0,0.31904155,8638 -222411,CCn1cc([N+](=O)[O-])c(C(=O)N2CCCc3ccccc32)n1,0,0.41825113,4984 -222413,COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1,0,0.23868953,13114 -222415,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1,0,0.31230116,8965 -222439,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccco3)c3ccccc3n2)c(OC)c1,0,0.6950036,781 -222451,COC(=O)c1c(-c2ccc(OC)cc2)oc2ccccc12,0,0.50251925,2999 -222465,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2-c2ccc(OC)c(F)c2)cc1,0,0.72604305,595 -222466,Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1,0,0.5813696,1824 -222467,COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12,0,0.6235176,1321 -222472,COc1cccc2sc3ccc(NCCC4CCCN4C)cc3c(=O)c12,0,0.5928547,1684 -222499,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.5386142,2414 -222500,CN1C(=O)CC(=O)N(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.3455414,7453 -222501,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.25010464,12380 -222518,Cc1cc(C)cc(NS(=O)(=O)c2coc(C(N)=O)c2)c1,0,0.32718238,8273 -222525,COc1cc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.36641812,6708 -222549,CCC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O,0,0.22054891,14339 -222562,COC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)N=C1C,0,0.58285195,1801 -222563,COC(=O)/C=C1/SC(=NC(=O)c2ccc(OC)cc2)NC1=O,0,0.44742164,4201 -222619,Nc1nonc1-n1nnc(C(=O)N/N=C/C2CCCCC2)c1-c1ccccc1,0,0.54637593,2286 -222628,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.40490687,5348 -222643,Cc1c(OCC(=O)N[C@H](C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.17462611,17593 -222647,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1,0,0.6627505,993 -222657,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.20493516,15432 -222659,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1,0,0.19552985,16065 -222665,Cc1c(C)c2cc(Cl)c(OCC(=O)NCCCn3ccnc3)cc2oc1=O,0,0.27884594,10689 -222671,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.12339713,21148 -222686,COc1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.16792911,18113 -222689,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2O1,0,0.22729285,13863 -222697,Cc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.13543163,20404 -222701,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1343983,20482 -222708,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.13801524,20222 -222721,CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1,1,0.83908784,172 -222727,O=C(O)[C@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O,0,0.2897757,10109 -222730,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.15741192,18892 -222732,COc1ccccc1N1CCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1,0,0.19031215,16479 -222755,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.22074708,14322 -222762,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC,0,0.19214444,16335 -222769,CN(C)Cc1c(C(=O)N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)nnn1-c1nonc1N,0,0.49942303,3074 -222787,O=C(CCCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.15591988,19012 -222788,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCC4)ccc3C2=O)c1OC,0,0.30263138,9432 -222789,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.13047567,20736 -222826,Cn1c(CNC(=O)CCNC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.06864843,23371 -222828,O=C(c1ccco1)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1,0,0.5142051,2782 -222835,COC(=O)c1ccc(NS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)cc1,0,0.28164592,10553 -222838,Cc1c(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12,0,0.2669406,11364 -222843,COC(=O)[C@@H](NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)C(C)C,0,0.088576965,22823 -222860,O=C(c1ccc(Br)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.16139162,18615 -222873,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Cl)c1,0,0.106978044,22029 -222922,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.055335987,23609 -222928,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1,1,0.97159696,11 -222934,C[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.34069994,7688 -222936,COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c1,0,0.5502714,2213 -222948,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)CC2=O)cc1,0,0.074548386,23239 -222955,Cc1ccc2c(NC(=O)c3ccc(Br)o3)cccc2n1,0,0.43725675,4462 -222957,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1,0,0.14583682,19687 -222961,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3,0,0.38013804,6188 -222977,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1,0,0.08142956,23043 -222996,NC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCC2,0,0.15088014,19359 -222997,O=C(O)C1CCN(C(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1,0,0.22919403,13731 -223009,COc1ccccc1CNC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.17953242,17246 -223034,COc1cccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1,0,0.30413213,9356 -223042,C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.25245047,12221 -223043,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.13735114,20277 -223056,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)cc1C,0,0.15676337,18936 -223065,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1F,0,0.080570474,23073 -223089,O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1,0,0.22281867,14182 -223091,Cc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2cccc(Cl)c2)c(C)c1,0,0.21020716,15065 -223093,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23,0,0.33524796,7935 -223103,CN(Cc1ccnc2ccccc12)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.17046916,17914 -223114,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C,0,0.10499875,22142 -223123,NC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.22783236,13827 -223130,CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2,1,0.26140484,11671 -223170,CC1=C(C(=O)Nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc2C)SCCO1,0,0.35034016,7269 -223208,Cc1ccsc1C(=O)N1CCCC(CO)(Cc2ccccc2F)C1,0,0.2690682,11238 -223210,CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.31750378,8712 -223225,Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1,0,0.20972581,15103 -223228,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)no1,0,0.3081308,9168 -223230,Cc1cc(C)c(S(N)(=O)=O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.37899068,6225 -223260,COc1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)ccc1F,0,0.31720266,8728 -223262,Cc1nnc(SCC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.09404676,22587 -223281,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Br)cc3)CC2)cc1,0,0.26854584,11268 -223292,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCN3CCOCC3)C2)cc1,0,0.19383684,16194 -223300,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.25661004,11969 -223303,Cc1occc1C(=O)Nc1c(Cl)cccc1Cl,0,0.44962582,4139 -223337,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3Cl)n2)cc1,0,0.3770893,6292 -223338,Cc1c(C(=O)N(C)C(C)c2ccccn2)oc2c(F)cccc12,0,0.4373358,4458 -223347,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)C2CCOCC2)C1,0,0.16625224,18232 -223348,COCC1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.12663914,20967 -223359,Cc1nc2ccc(C(=O)OCc3nnc(-c4ccc(Br)cc4)o3)cc2nc1C,0,0.343581,7552 -223388,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.15011431,19417 -223400,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,0,0.32302034,8450 -223413,COC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.10599321,22084 -223429,O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19383281,16195 -223432,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1,0,0.45134568,4085 -223439,CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.110906035,21851 -223444,CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.25966874,11770 -223465,O=S(=O)(c1ccc(F)c(F)c1)N1CCC2(CC1)OCCO2,0,0.11611783,21566 -223468,Cc1ccc(-n2c(C)nnc2SCC(=O)NC2CCCC2)cc1,0,0.09364854,22603 -223469,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.16141576,18612 -223472,COc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.13550708,20401 -223506,CC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.10569669,22098 -223530,CCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(OCC)c1,0,0.2302794,13659 -223568,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1F,0,0.26755878,11324 -223586,CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.38442385,6031 -223594,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2,0,0.35292763,7170 -223597,COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)c1,0,0.3021265,9456 -223616,CCc1ccc(NC(=O)Nn2cnnc2)cc1,0,0.19670306,15991 -223630,COc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1,0,0.46260545,3837 -223635,O=C(N/N=C/c1ccoc1)c1ccccc1F,0,0.46406284,3807 -223647,O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.56100243,2062 -223655,S=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl,0,0.29818323,9652 -223658,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.09714465,22473 -223662,COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1COC(C)=O,0,0.5665836,1997 -223663,CCCOc1ccccc1/C=N/NC(=O)C1CC1,0,0.4380822,4438 -223673,O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cccnc1,0,0.32814172,8230 -223685,COC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)c(OC)c1,0,0.5793637,1854 -223705,O=C(Nc1ccc(F)cc1F)NC1CCCc2ccccc21,0,0.23332265,13444 -223724,Nc1c(Cl)cc(-c2[nH]c3cc(C(=O)NCCO)ccc3c(=O)c2O)cc1Cl,0,0.54840815,2254 -223727,CC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.27372393,10974 -223731,Cc1cccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1C,0,0.18629116,16781 -223735,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc(F)c2)c(C)c1,0,0.27353188,10989 -223737,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccco2)cc1,0,0.19045886,16466 -223743,COc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OC,0,0.30943882,9096 -223744,N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)NC1CC1,0,0.27401257,10947 -223750,CCOC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.24317501,12826 -223754,Cc1cc(C(=O)Nc2ccc(F)cc2C)cs1,0,0.33087727,8121 -223773,CCOC(=O)/C=C1\CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.43445373,4534 -223775,COC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.2577923,11891 -223787,CCOc1cccc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)c1,0,0.1480677,19538 -223789,O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.23420185,13391 -223798,Cc1cc(NC(=O)C2CCCCC2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.20993504,15089 -223801,COc1cccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.181931,17081 -223808,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1F,0,0.22341648,14138 -223811,CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.079180956,23112 -223812,CCOc1ccc2nc(N3CCCC(C(=O)NC4CCCC4)C3)sc2c1,0,0.28874588,10166 -223823,O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC1,0,0.2502027,12372 -223826,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.24221845,12892 -223862,CCn1ccnc1CN(C)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.5252566,2600 -223870,CC(C)n1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.10765489,22002 -223877,CSCc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,0,0.23471576,13359 -223886,COc1cccc(CN2CCN(C(=O)C3CCC(=O)N(C4CCCC4)C3)CC2)c1,0,0.13737778,20273 -223888,COC(=O)c1ccc(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)cc1,0,0.32020795,8581 -223890,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)C1CCCC1,0,0.19582137,16048 -223893,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.17664355,17459 -223902,NC(=O)CCN1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1,0,0.23168865,13563 -223908,COc1ccc(NC2CCCN(C(=O)c3ccc(OC)cc3OC)C2)cc1,0,0.36828768,6642 -223957,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.14470491,19758 -223958,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCCC2=O)cc1,0,0.1537505,19186 -223959,CC1CCN(Cc2nnnn2CCCC(=O)N(C)C(C)c2ccccn2)CC1,0,0.11635078,21547 -223963,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccccc3O)CC2)cc1,0,0.31957662,8610 -223982,COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.22546296,13995 -223988,CCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cn1,0,0.27307335,11027 -223993,COC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.1278707,20892 -224004,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.28144768,10567 -224008,O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl,0,0.392761,5732 -224009,O=C(CSc1nnc(-c2ccco2)o1)Nc1cccc([N+](=O)[O-])c1,0,0.2455853,12677 -224011,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.27147004,11112 -224013,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.12495388,21056 -224029,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1O,1,0.61299324,1444 -224040,O=C(c1ccc(F)cc1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.17935754,17260 -224056,O=C(C1CCCC1)N1CCCC(Nc2ccccc2)C1,0,0.23019604,13668 -224058,COc1ccc(NC2CCCN(C(=O)c3ccc(OC)o3)C2)cc1,0,0.32411858,8406 -224074,CCOC(=O)C1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.3986495,5547 -224096,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)c1,0,0.2615514,11668 -224097,CCc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.1874119,16697 -224102,COc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,0,0.29206404,9986 -224114,O=C(NC(=S)Nc1ccccc1Cl)C1CC1,0,0.35169068,7214 -224122,CC(=O)c1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.33275053,8047 -224125,Cc1cccc(-c2noc(CNC(=O)c3ccoc3C)n2)c1,0,0.31066588,9046 -224148,O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cccs1,0,0.19712105,15963 -224153,CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1C,0,0.47161868,3649 -224159,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.14505416,19732 -224165,CN(C(=O)CNC(=O)c1ccc(Br)o1)C1CCCCC1,0,0.097532816,22457 -224197,Cc1cccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.12035634,21327 -224200,O=S(=O)(Nc1ccccc1)c1cccc2nonc12,0,0.22034805,14354 -224216,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccco1,1,0.22533908,14004 -224228,Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)C3CCC(C)CC3C2=O)c1,0,0.14088555,20017 -224238,CCn1cc(S(=O)(=O)NC(C)c2cc(OC)ccc2OC)cn1,0,0.26096615,11693 -224240,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.14287984,19883 -224245,N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.30309185,9406 -224248,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCCCC3)cc12,0,0.2895963,10124 -224288,COCCN1CC(C(=O)NCc2ncccc2C)CCC1=O,0,0.08329689,22990 -224300,Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])n1,0,0.32724077,8267 -224310,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.14838198,19519 -224313,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.17725156,17411 -224325,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccncc2)nc2ccccc12,0,0.531496,2510 -224341,COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1F,0,0.34549057,7455 -224343,CN(Cc1ccccc1)C1CCCN(C(=O)COc2ccccc2Cl)C1,0,0.13280246,20585 -224349,CC(C)(C)c1cc(CCC(=O)N2CCCC2)cc(C(C)(C)C)c1O,0,0.13336326,20539 -224350,COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1,0,0.35558566,7073 -224373,O=C(Cc1ccc(F)cc1)Nc1ccccc1N1CCCC1,0,0.26862356,11264 -224378,NC(=O)C1CCN(C(=O)Cc2ccsc2)CC1,0,0.08839703,22833 -224384,COc1ccccc1C(=O)NCCC(=O)N1CCCCC1,0,0.11055635,21867 -224392,Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(O)c1,0,0.2669937,11362 -224403,Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.21135144,14974 -224410,COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1OC,0,0.13186902,20649 -224412,O=C(NCCN1CCOCC1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.089719355,22777 -224416,CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1cccc(F)c1,0,0.42705083,4740 -224435,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1C,0,0.3922331,5746 -224457,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.11836188,21442 -224463,Cc1c(C)c2cc(Cl)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)cc2oc1=O,0,0.43697613,4471 -224475,Cc1ccc2c(C)c(C(=O)NCCc3ccco3)oc2c1C,0,0.43902883,4414 -224476,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)c1,0,0.23390599,13412 -224483,Cc1cc(C(=O)N2CCc3ccccc3C2)no1,0,0.25575632,12005 -224487,O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.27060747,11168 -224505,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.3105161,9050 -224508,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NC1CCCCCCC1,0,0.13620403,20356 -224509,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)NC2CCCCC2)cc1,0,0.16974476,17967 -224510,CCn1c(SCC(=O)NCc2ccccc2)nnc1C(CO)NC(=O)c1ccccc1,0,0.10848656,21971 -224537,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3cccnc3)ccc12,0,0.1582167,18831 -224540,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)c1,0,0.24226299,12887 -224545,COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.2487746,12473 -224547,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3csc(C)n3)cc2)CC1,0,0.16082455,18657 -224549,COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c(F)c1,0,0.19297981,16264 -224556,COc1ccc(C(=O)Nc2ccnn2C2CCN(CCC(C)c3ccc(C)o3)CC2)cc1,0,0.3048331,9323 -224571,CC1(C)ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@H]21,0,0.27592754,10840 -224597,CC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1,0,0.248413,12500 -224602,O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccco1,0,0.6601602,1017 -224604,O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.29450038,9849 -224626,CCOc1ccccc1C(=O)NN1CCOCC1,0,0.22531661,14008 -224634,Cc1ccc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.3251221,8359 -224635,Cc1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.24963687,12418 -224664,Cc1ccc2c(C)c(C(=O)N3CCCCC3CO)oc2c1C,0,0.317829,8696 -224665,COc1cccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)c1,0,0.15570779,19024 -224667,O=[N+]([O-])c1cccc(NC(=S)N2CCCC2)c1,0,0.22309147,14160 -224671,CCOc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)cc1,1,0.85985094,114 -224672,O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(Br)cc1,0,0.5125375,2819 -224675,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.21897238,14434 -224682,O=C(Nc1cc2c(cc1Br)OCCCO2)c1cccnc1,0,0.28623098,10302 -224690,O=C(NC(=S)NCc1cccnc1)c1cc(Br)ccc1Cl,0,0.3652188,6756 -224695,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccco2)C1,0,0.16267404,18504 -224700,CCCc1cc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cs1,0,0.31567946,8801 -224715,O=C(Nc1cccc(OC(=O)c2ccc(Br)o2)c1)c1ccccc1,0,0.26469022,11503 -224733,CCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.655035,1056 -224740,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1,0,0.21378501,14797 -224766,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.21412113,14771 -224770,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCCC3C)cc2)cc1,0,0.270278,11180 -224780,N=c1oc2ccc(Br)cc2cc1C(=O)NCc1ccccc1,0,0.473025,3616 -224836,Cn1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cn1,0,0.14044939,20043 -224840,COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cnn(C)c4)cc3o2)cc1,0,0.24358417,12803 -224849,CCOc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.25320736,12180 -224870,COc1ccc(OC)c(NC(=O)Nc2cccnc2)c1,0,0.18738243,16700 -224880,O=C(Cc1ccccc1)NC1CCSc2ccccc21,0,0.20301703,15564 -224900,O=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1,0,0.20526417,15408 -224901,C/C(=N\NC(=O)c1sccc1C)c1ccncc1,0,0.51383513,2795 -224928,COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1OC,0,0.3864338,5951 -224934,CC(=O)NC(CC(=O)NCc1ccncc1)c1ccccc1,0,0.17631355,17481 -224947,CC1CCCN(C(=O)NC(=O)c2ccc(Cl)cc2)C1,0,0.18333574,16994 -224952,Cc1ccc(OC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1,0,0.13176799,20658 -224970,Cc1cccc(NC(=O)c2cccnc2Cl)n1,0,0.35567582,7070 -224981,COc1ccc(C(=O)NN2CCOCC2)cc1,0,0.19777298,15920 -224992,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1O,0,0.8389701,173 -225016,CCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)cc1,0,0.094835624,22558 -225029,S=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccco1,0,0.43802765,4441 -225031,COc1ccc(NC(=O)/C(C#N)=C/c2cccnc2)c(OC)c1,0,0.4392503,4404 -225075,CCOc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1OCC,0,0.24240592,12878 -225077,O=C(NCCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1Cl,0,0.116021246,21570 -225079,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccc(N2CCCC2=O)c1,0,0.5301388,2532 -225098,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccccc1Br,0,0.15744118,18889 -225116,CCc1noc(C)c1C(=O)OCC(=O)c1ccccc1OC,0,0.25111997,12316 -225117,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,0,0.6722171,922 -225138,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O,0,0.19774972,15922 -225142,COc1ccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])c(C)c2)cc1OC,0,0.3326627,8051 -225143,CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1,0,0.23715632,13205 -225146,Cc1cc(C)cc(SCc2noc(C(=O)NCCCN3CCOCC3)c2C(=O)NCCCN2CCOCC2)c1,0,0.17499064,17576 -225173,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.13788873,20234 -225196,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.12954229,20784 -225197,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1,0,0.14559735,19699 -225198,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.28066656,10605 -225213,C/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.24104184,12977 -225225,COCCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20451559,15471 -225228,COc1cc(-c2nnc(COC(=O)c3cccn3C)o2)cc(OC)c1OC,0,0.30154905,9478 -225242,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccc2O)CC1,0,0.4408865,4358 -225255,O=C(CNC(=O)c1ccco1)NCC1CCCO1,0,0.12832582,20862 -225275,Cc1ccccc1OCCC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.23690458,13222 -225322,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc2c(c1)OCCO2,0,0.17840044,17325 -225328,CCN(CC(=O)NCc1cccs1)C(=O)CCOc1ccccc1C,0,0.16994084,17948 -225366,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.2236217,14123 -225371,CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.23180829,13551 -225373,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.2088254,15157 -225380,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.2839454,10442 -225400,CC(OC(=O)CSc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1,0,0.106399566,22060 -225401,CC(C)Oc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.107110105,22027 -225403,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2c(Cl)cccc12,0,0.2162107,14628 -225412,O=C(c1ccccc1F)N1CCN(C(=O)C2CC2)CC1,0,0.17365256,17661 -225418,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1ccoc1C,0,0.28376493,10451 -225436,CCc1ccc(C(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.19334778,16231 -225439,COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14551848,19705 -225448,O=C(NNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.32090852,8554 -225450,COc1cccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1,0,0.3780342,6261 -225458,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1cccs1,0,0.13887964,20160 -225461,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCc1c(C)noc1C,0,0.17933963,17262 -225477,O=C(NC(=O)N1CCCCCC1)c1ccccc1,0,0.2594765,11781 -225480,Cn1ccc(C(=O)N/N=C/c2ccncc2)n1,0,0.49777904,3114 -225492,O=C(/C=C/c1ccccc1F)N1CCN(c2ccccn2)CC1,0,0.39056638,5801 -225503,Cc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.20571035,15371 -225510,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCCC1,0,0.13295116,20573 -225560,Cc1cc2occ(CC(=O)NNC(=O)c3ccccc3F)c2cc1C,0,0.33940545,7751 -225584,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Br)cc1,0,0.29892272,9620 -225591,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)c1ccccc1,0,0.25752556,11908 -225593,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.18696097,16738 -225606,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.22559734,13987 -225612,FC(F)(F)c1ccccc1NC(=S)N1CCCCCC1,0,0.14650697,19639 -225617,COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1OC,0,0.39244628,5740 -225623,COc1ccc(C(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCCC2)cc1,0,0.25671953,11955 -225635,CCOc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1OCC,0,0.11668321,21532 -225638,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.19540639,16075 -225639,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.32464117,8383 -225656,O=C(Nc1ccon1)Nc1ccccc1C(F)(F)F,0,0.24234273,12884 -225679,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CC1,0,0.6855737,837 -225682,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCC(C)CC3)c(C)o2)cc1,0,0.065965965,23435 -225685,CN(Cc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.21376267,14799 -225686,COCCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17084922,17880 -225690,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCn3ccnc3)c12,0,0.23624675,13267 -225696,COc1ccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.12820555,20873 -225699,O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NC1C=CS(=O)(=O)C1,1,0.29440716,9855 -225714,COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1,0,0.17555407,17538 -225724,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.31582153,8794 -225737,COc1cccc(COC(=O)C2CC(=O)N(Cc3ccco3)C2)c1OC,0,0.14280668,19889 -225771,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.113290004,21724 -225779,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.15567055,19029 -225829,CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)(C)N1,0,0.2295339,13707 -225838,O=C(Nc1ncccc1Cl)c1cc2ccccc2o1,0,0.4164208,5035 -225839,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)cc1,0,0.45818597,3930 -225859,Cc1ccc(C)c(OCC(=O)Nc2ccccc2N2CCCC2)c1,0,0.3656349,6739 -225860,O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.29864264,9632 -225879,CCCn1c(C(C)NS(=O)(=O)c2ccccc2)n[nH]c1=S,0,0.13256375,20607 -225882,CC1(C)CC(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC(C)(C)N1,0,0.2362243,13269 -225886,COc1ccccc1CNC(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.22234394,14208 -225888,O=C(OCC(=O)N1CCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.071801595,23291 -225892,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Br)cc1,0,0.21813281,14500 -225894,Cn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1C1CC1,0,0.19302605,16259 -225901,CCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.07361126,23255 -225902,O=C(NC1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18259376,17039 -225921,C=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.24489135,12723 -225933,COCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,1,0.17903265,17279 -225940,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccsc2)c1,0,0.30240452,9441 -225947,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3cccc(C)c3)c2)cc1,0,0.15183467,19307 -225950,N#CC1(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CCCCC1,0,0.15966521,18731 -225957,Cc1cccc(NC(=S)NC2CCSc3ccccc32)c1,0,0.29808506,9660 -225966,CC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.10127547,22284 -225973,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.18402387,16938 -225976,Cc1ccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCOCC1,0,0.039907705,23729 -225988,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCO2,0,0.25021967,12370 -226013,CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.8583716,122 -226023,CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.22986801,13691 -226026,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.17602028,17500 -226061,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)ccc1F,0,0.1589267,18789 -226062,COc1ccc(NC(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1Cl,0,0.28525084,10363 -226065,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.116725296,21530 -226098,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.14845453,19514 -226110,N#CCC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1,0,0.601616,1578 -226116,Cc1cc(NC(=O)COC(=O)Cn2c(C)csc2=O)ccc1Br,0,0.13127038,20686 -226125,CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.19856828,15863 -226135,COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2,0,0.22866248,13773 -226142,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.12557971,21028 -226149,O=C(OCC(=O)N1CCCC1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.036295485,23741 -226151,COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccccc1F)CC2,0,0.12982649,20760 -226166,Cc1c(Cl)cccc1NC(=O)Nc1cnccn1,0,0.2824612,10514 -226171,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(O)cc1O,0,0.28906795,10150 -226218,COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2cccc(C)c2)c1,0,0.22782925,13829 -226224,Cc1ccsc1C(=O)N1CCc2ccccc2C1,0,0.36997852,6578 -226228,Cc1c(C)c2ccc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2oc1=O,0,0.25228828,12227 -226229,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.117658466,21477 -226232,CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3CCCC3)CC2)s1,0,0.08573477,22921 -226262,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.16747783,18153 -226269,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccccc1F,0,0.1136347,21706 -226301,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1ccncc1,0,0.18606651,16792 -226307,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl)C1CC1,0,0.22031634,14355 -226336,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccc(CN2CCOCC2)cc1,0,0.37400213,6414 -226338,NC(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21,0,0.13715862,20293 -226356,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.21951103,14395 -226362,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3n2C)CC1,0,0.37050486,6549 -226373,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12,0,0.31528342,8825 -226390,CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1,0,0.34644595,7413 -226396,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(Cl)cc1,0,0.14981183,19434 -226418,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1F,0,0.19029866,16483 -226434,Cc1ccccc1C(=O)N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.7299017,573 -226437,CCC1CCCCN1C(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.07766517,23162 -226457,CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.12789613,20887 -226464,Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c(C)c3cc12,0,0.1066526,22048 -226478,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1,0,0.10411364,22182 -226479,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1ccnc1,0,0.3015927,9474 -226496,COc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3c2ccc(OC)c3OC)cc1Cl,0,0.31464472,8861 -226503,NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.09794018,22439 -226512,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.32415208,8404 -226519,CC(=O)Nc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.15774083,18864 -226540,COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC,0,0.21250932,14886 -226551,COc1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)CC3)cc1,0,0.59780365,1620 -226573,COc1cccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)c1,0,0.35852864,6982 -226600,COc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O,0,0.31762978,8709 -226608,Cc1ccc(-c2nonc2NC(=O)c2ccco2)cc1,0,0.25909874,11802 -226614,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12,0,0.38318303,6082 -226630,CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.16623689,18234 -226632,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.29512852,9816 -226637,Cc1c(Cl)cccc1NC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.3569791,7028 -226652,COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Br,0,0.2495707,12424 -226657,CN(Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N)C1CCCCC1,0,0.41956198,4945 -226682,C/C(=N\NC(=O)CNC(=O)c1ccc(Br)cc1)c1ccco1,0,0.11614427,21565 -226686,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.13120805,20689 -226700,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1O,0,0.6328063,1227 -226705,O=C(C1CCCC1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.21939471,14408 -226710,O=C(CSc1nccc(=O)[nH]1)N1CCOCC1,0,0.074203424,23247 -226726,Cc1onc(-c2ccccc2)c1C(=O)N1CCC(CO)(Cc2ccccc2)CC1,0,0.30912668,9118 -226733,CCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.22817348,13809 -226735,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,0,0.3421043,7627 -226743,NC(=O)c1[nH]cnc1N,0,0.3393337,7754 -226747,O=C1NC(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1,0,0.60584146,1519 -226767,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC,0,0.35168636,7215 -226781,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1cccs1,0,0.2358522,13298 -226798,O=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(F)cc1,0,0.18635586,16776 -226811,COc1c(C(=O)Nc2nnc(C3CC3)s2)csc1Cl,0,0.27500758,10886 -226822,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1,0,0.1786893,17299 -226828,O=C(c1ccccc1)C1CCN(C(=O)c2ccco2)CC1,0,0.12931016,20798 -226834,COc1ccc(OC)c(S(=O)(=O)CC(O)COc2ccccc2Cl)c1,0,0.5603265,2072 -226836,CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)Nc2ccccc2)c1Cl,0,0.28131223,10574 -226842,N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1,0,0.2827026,10501 -226854,O=S(=O)(Nc1cccc2ccccc12)c1cccs1,0,0.47657228,3544 -226855,COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)C2)cc1,0,0.23914811,13087 -226889,Cc1cc(NC(=O)NC(=O)c2ccccc2F)no1,0,0.31005406,9072 -226902,CN1C2CCC1CC(NS(=O)(=O)c1ccc(C#N)cc1)C2,0,0.16749962,18149 -226910,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1,0,0.3769091,6298 -226923,O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1,0,0.2475856,12541 -226929,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1,0,0.975865,4 -226932,Cc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1,0,0.59595776,1644 -226936,Cc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.34846565,7334 -226945,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)c(OC)c1,0,0.23744205,13190 -226953,COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCC1CCCO1,0,0.18812606,16633 -226970,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(OC(C)C)cc2)no1,0,0.25829747,11855 -226974,C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.40719903,5279 -226980,COC(=O)C1(Cc2cc(-c3cccnc3)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.16583277,18274 -226986,Cc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.37600163,6332 -226997,COCCCn1c(C(=O)NC2CCCCC2C)cc2c(=O)n3cccc(C)c3nc21,0,0.91975296,39 -227003,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Oc3ccccc3)c2)no1,0,0.24012886,13029 -227037,COc1ccc(NC(=O)CS(=O)c2cccc(Cl)c2)cc1,0,0.2959386,9770 -227057,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccco1,0,0.502929,2993 -227076,COC(=O)CC(NS(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.20093341,15722 -227107,CCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.39191225,5754 -227114,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0,0.17167245,17803 -227123,c1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.38400388,6049 -227124,CC(C)CCN1CCN=C1Nc1ccccc1,0,0.24205881,12905 -227141,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,0.44218573,4325 -227142,O=c1ccc2cc3ccoc3cc2o1,0,0.4083398,5254 -227143,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.3783394,6250 -227151,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.23755197,13180 -227152,CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.23705167,13212 -227160,CC(C)CN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.24162823,12934 -227175,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.21590014,14650 -227189,CN(C)C1=NCCN1CCC1CCCC1,0,0.3952741,5646 -227198,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1,0,0.311171,9027 -227209,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1,0,0.201673,15668 -227222,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.29505396,9822 -227230,CCCCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12190974,21240 -227232,O=C(CCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.06258858,23503 -227249,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1F,0,0.19038607,16473 -227250,CC(C)c1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N,0,0.27411613,10937 -227254,O=C(c1ccco1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.20273027,15588 -227300,Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.42769662,4720 -227302,O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccccc1,0,0.20368099,15511 -227303,O=C(NCc1ccccc1Cl)c1cc(C(=O)C2CC2)c[nH]1,0,0.1609804,18646 -227313,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,0,0.035605174,23744 -227323,CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2cccs2)c(=O)n(C)c1=O,0,0.18605183,16793 -227330,COCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.37676102,6305 -227338,COCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3103759,9056 -227341,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1,0,0.20683782,15292 -227345,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)no1,0,0.28909984,10148 -227354,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.39789099,5567 -227364,CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccc(OC)cc1,0,0.29273283,9933 -227376,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1,0,0.17157921,17810 -227402,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1,0,0.5438553,2318 -227404,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.3386839,7777 -227423,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.27193603,11089 -227482,O=C(Nc1ccc(F)c(F)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14032765,20057 -227483,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15980065,18723 -227492,CSc1nc(NS(=O)(=O)c2ccc(F)cc2F)nn1C,0,0.23425402,13386 -227542,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],0,0.23407423,13397 -227551,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0,0.07881044,23123 -227554,COc1ccc(O)cc1,0,0.31395498,8890 -227564,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,0,0.13508028,20430 -227570,COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC,0,0.4569863,3958 -227581,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,0,0.46284303,3833 -227616,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,0,0.13657402,20342 -227617,CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0,0.14385927,19814 -227647,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0,0.24791493,12518 -227671,CCOC(=O)C(CS)NCCN[C@@H](CS)C(=O)OCC,0,0.23764667,13175 -227684,C=C1Nc2ccccc2C(=O)N1c1ccccc1C,0,0.5977892,1622 -227718,C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.14459419,19764 -227720,CC1CCCCN1CCCOC(=O)c1ccccc1,0,0.16647705,18215 -227721,NCC(O)c1cccc(O)c1,0,0.20234899,15621 -227726,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0,0.10539738,22113 -227729,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.2859509,10316 -227744,O=C(O)C1(C(=O)O)CCC1,0,0.20869738,15165 -227765,CC(=O)Oc1ccc2c3c1OC1[C@@H](OC(C)=O)C=C[C@H]4[C@H](C2)[NH+](C)CC[C@]314,0,0.37734976,6283 -227768,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0,0.29405886,9870 -227769,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I,0,0.6834125,850 -227784,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.16609235,18250 -227798,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,0,0.20722571,15260 -227803,CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1,0.5139676,2789 -227807,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,0,0.796181,278 -227820,CCCC1CCCCN1,0,0.3420464,7630 -227827,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,0,0.20430267,15486 -227837,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0,0.59042275,1708 -227838,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.6146291,1425 -227892,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.5522881,2174 -227895,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,0,0.3570409,7024 -227905,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.29433882,9858 -227911,CCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1,0,0.21654306,14605 -227914,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C(C)(C)C)CS(=O)(=O)C4)CC2=O)cc1,0,0.19778916,15919 -227922,CC1CCc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2C1,0,0.36880973,6623 -227930,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OC)cc1,0,0.37363154,6425 -227941,CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.3883845,5893 -227944,COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC,0,0.25558355,12017 -227947,Cc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)(=O)C3)cc1C,0,0.22613764,13946 -227956,COc1ccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c(OC)c1,0,0.27587426,10842 -227959,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1C,0,0.316989,8745 -227966,COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.24187544,12914 -227972,O=C(CSc1c[nH]c2ccccc12)NC1CCCC1,0,0.20184821,15662 -227988,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1OC,0,0.16650191,18213 -227990,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cccnc2)CC1,0,0.19913203,15836 -227991,COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1,0,0.4274286,4728 -228005,COc1cc2ccccc2cc1C(=O)Nc1nnc(-c2ccncc2)o1,0,0.3799328,6199 -228007,Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1,0,0.3149425,8848 -228008,CCCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.20682135,15294 -228014,Cc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])s3)ccc2s1,0,0.5488874,2239 -228042,CC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.38969278,5836 -228046,CCOC(=O)c1ccsc1NC(=O)c1ccco1,0,0.20082577,15730 -228050,COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.32851642,8213 -228063,COc1ccccc1NC(=O)c1ccc(CSc2ccccc2)o1,0,0.3194541,8620 -228077,CC(=O)c1cccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.23541789,13323 -228081,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCCC1,0,0.14676732,19621 -228096,COc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.32392997,8415 -228097,CCOC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.31513065,8838 -228125,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(F)cc1,0,0.1582683,18826 -228145,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)no1,0,0.19279185,16281 -228154,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.10985016,21900 -228182,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1,0,0.25392812,12132 -228215,COc1ccc(-n2nc3c(c2NC(=O)COc2cccc(OC)c2)CS(=O)(=O)C3)cc1,0,0.19766375,15929 -228216,COc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.18941897,16540 -228220,O=C(Nc1ccc2c(c1)OCCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O,0,0.28855124,10177 -228227,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc(Br)o1,0,0.22850373,13786 -228271,COc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c(OC)c1,0,0.41389057,5095 -228273,COC(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.19273269,16289 -228276,COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1,0,0.2641508,11533 -228310,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C(=O)N2CCN(C)CC2)cc1,0,0.133389,20537 -228328,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.46269727,3835 -228333,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,0,0.3617326,6884 -228349,CCCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07086425,23311 -228374,Cc1csc2nc(O)c(C(=O)NC3CCCCCC3)c(=O)n12,0,0.3744931,6391 -228380,CCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.30442333,9340 -228403,Cc1ccc(S(=O)(=O)CC(=O)Nc2sc(C)c(C)c2C(N)=O)cc1,0,0.35670552,7041 -228423,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2O1,0,0.18908964,16560 -228427,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1ccco1,0,0.34847578,7333 -228429,COc1ccccc1NC(=O)Nc1nc(CC(=O)NC2CCCC2)cs1,0,0.2172083,14563 -228437,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O,0,0.07882982,23122 -228439,COc1ccc(OC)c(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.13281703,20584 -228445,Cc1ccc(C)c(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.22829874,13797 -228455,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.29724398,9704 -228460,Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccccc2F)c1,0,0.28586233,10322 -228464,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1,0,0.10576759,22092 -228467,Cc1cc(C)cc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.1880253,16650 -228489,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1cccc(Br)c1,0,0.3325019,8058 -228492,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc3C2)cc1,0,0.19406143,16176 -228495,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.16447702,18366 -228517,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.20358391,15519 -228518,Cc1cccc(CSC2=NCCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.24745624,12553 -228519,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1OC,0,0.075472355,23220 -228528,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1,0,0.19588776,16036 -228533,CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2)nn1,0,0.39269626,5733 -228535,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3c(F)cccc3Cl)co2)CC1,0,0.24497376,12717 -228559,COc1ccccc1-n1ccn(CC(=O)Nc2ccc(C)cc2Cl)c(=O)c1=O,0,0.26746386,11333 -228562,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.397657,5576 -228571,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3cccc(OC)c3)cs2)cc1,0,0.19692254,15979 -228580,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.20320661,15551 -228581,Cn1c(SCC(=O)NCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.26448783,11519 -228585,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1ccccn1,0,0.32187974,8508 -228599,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NCC1CCCO1,0,0.045712236,23694 -228607,Cc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1Cl,0,0.16026339,18694 -228624,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1nccs1,0,0.16143167,18608 -228625,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCc1ccc(F)cc1,0,0.18401834,16940 -228640,CCN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.18287212,17017 -228654,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccc(F)c1,0,0.52101225,2677 -228659,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1ccccc1,0,0.2068476,15290 -228688,CCCn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21,0,0.4435777,4294 -228689,CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.28468105,10397 -228702,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc(C)c1C,0,0.30288613,9421 -228705,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,0,0.34007096,7710 -228715,O=C(NCc1n[nH]c(=O)c2ccccc12)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.19241178,16312 -228732,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c(OC)c1,0,0.08701646,22873 -228737,COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.12577334,21015 -228738,COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(OC)c1,0,0.07103223,23308 -228747,COc1ccccc1NC(=O)CSc1nn2c(=O)c(C)nnc2s1,0,0.14378388,19817 -228775,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1,0,0.08368369,22978 -228799,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.18935308,16547 -228824,CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.20865947,15167 -228826,COc1ccc(-c2cnc(SCCNC(=O)c3ccc4c(c3)OCO4)[nH]2)cc1,0,0.29559246,9793 -228836,CN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1,0,0.33763298,7829 -228838,Cc1cccc(C)c1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.5486224,2248 -228855,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.07933672,23103 -228857,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.2722928,11069 -228871,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccc2c(c1)OCO2,0,0.1398999,20077 -228889,O=C(NCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.21761082,14538 -228902,CC1CCN(C(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)CC1,0,0.18179594,17087 -228903,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1cccc(F)c1,0,0.20163901,15671 -228919,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O,0,0.22606927,13955 -228940,Cc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.6647408,975 -228945,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)c1,0,0.23326257,13448 -228960,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1,0,0.2511182,12317 -228984,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1,0,0.22851115,13785 -228993,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1C,0,0.08985616,22773 -229000,CCC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,0,0.11290113,21743 -229009,COc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1,0,0.0888416,22816 -229010,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1,0,0.1013651,22280 -229016,COCCCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.60473466,1531 -229029,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.5182227,2719 -229066,O=C(Cc1cccs1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,1,0.18002215,17215 -229083,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.14805405,19540 -229102,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccccc1F,0,0.20508018,15420 -229129,COc1ccccc1-n1c(SCC(=O)Nc2cc(C)on2)nc2c([nH]c3ccccc32)c1=O,0,0.49989966,3063 -229148,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)c1,0,0.57842165,1868 -229161,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,0,0.13812338,20210 -229163,O=C1CC2(CCN(C(=O)COc3ccccc3)CC2)Oc2ccccc21,0,0.19306973,16256 -229166,O=C1CC2(CCN(C(=O)c3ccccc3Br)CC2)Oc2ccccc21,0,0.38678205,5936 -229171,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.17052801,17909 -229172,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.26516676,11476 -229200,COc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)c1,0,0.111985885,21802 -229216,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.181402,17117 -229231,COc1ccccc1CNC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1,0,0.21199179,14917 -229233,Cc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1C,0,0.211883,14923 -229243,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(Cl)c1,0,0.32118207,8537 -229253,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3ccccc3Cl)nc2n(C)c1=O,0,0.12159631,21256 -229265,Cc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.2640109,11548 -229269,COc1ccc(C(=O)NCCS(=O)(=O)NC2CCCC2)cc1,0,0.19586495,16040 -229283,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccn2)c1,0,0.6600836,1018 -229295,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1cccnc1,0,0.561592,2048 -229296,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CC1,0,0.4624951,3839 -229310,Cc1c(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cccc1[N+](=O)[O-],0,0.38760093,5916 -229346,COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,0,0.19501908,16105 -229368,CC(C)Cc1nc(SCC(=O)N2CC(C)OC(C)C2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.06689583,23415 -229384,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc(OC)cc2)cc1,0,0.24434906,12754 -229394,CC1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.23918407,13084 -229424,COc1ccc(N2CC(NS(=O)(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.33645046,7879 -229425,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1cccc(F)c1,0,0.15283251,19248 -229432,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.42228964,4868 -229433,Cc1cc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)no1,0,0.31146094,9012 -229441,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccccc1,0,0.13207054,20636 -229443,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(C)cc2)c2ccccc21,0,0.25028315,12366 -229446,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1,0,0.17191851,17782 -229453,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,0,0.25700402,11934 -229455,COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1OC,0,0.19909385,15837 -229464,CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.37163326,6501 -229469,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.30811408,9170 -229491,COCCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2,0,0.08749758,22860 -229509,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1OC,0,0.28469303,10395 -229510,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.09965016,22364 -229523,Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)nn12,0,0.5348783,2465 -229537,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1,0,0.35603955,7058 -229538,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1cccc2ccccc12,0,0.30710512,9215 -229561,COc1ccc(OC)c(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,0,0.5029333,2992 -229578,Cc1c(C)n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2[nH]c1=O,0,0.22401765,14094 -229580,COc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3n2)c1,0,0.1585411,18811 -229589,O=C(NCCS(=O)(=O)NCCCc1ccccc1)c1ccccc1,0,0.28076056,10599 -229612,COc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.14789774,19551 -229617,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1OC,0,0.16335753,18461 -229623,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccccc2)c1,0,0.17932948,17263 -229630,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.13743138,20269 -229674,COc1ccc(-n2nnnc2CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.46546137,3785 -229675,Cc1c(C)n2c(SCC(=O)N3CC(C)OC(C)C3)nnc2[nH]c1=O,0,0.07905493,23117 -229694,COc1cccc(C(=O)NCCS(=O)(=O)N2CC(C)CC(C)C2)c1,0,0.21666664,14595 -229704,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc(OC)cc1,0,0.1818872,17083 -229711,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(OC)c1,0,0.16778103,18123 -229718,COc1ccc(C(CNC(=O)C(=O)NC2CCCCC2)N2CCN(C)CC2)cc1,0,0.14267138,19896 -229719,Cc1ccccc1NC(=O)COc1cccc2c1CCNC2=O,0,0.27829522,10721 -229729,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.39544287,5638 -229735,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.0986877,22408 -229749,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccco1,0,0.247717,12534 -229758,CC(C)CN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.28793478,10216 -229761,CCN(C(=O)c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.24915642,12448 -229771,Cc1ccc2nc(SCC(=O)N3CCCCCC3)nc(=O)n2c1,0,0.15136507,19332 -229777,CCc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.30276987,9430 -229778,CC(=O)Nc1ccc(S(=O)(=O)NCc2nnnn2-c2ccc(F)cc2)cc1,0,0.22261362,14196 -229786,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.3319427,8076 -229788,Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C,0,0.116701,21531 -229793,O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccco1,0,0.4889115,3281 -229812,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc1,0,0.15413529,19154 -229825,COc1cccc(C(=O)NCCS(=O)(=O)N2CCC(C)CC2)c1,0,0.20873594,15161 -229865,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C)ccc21,0,0.35188448,7209 -229869,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.5942414,1667 -229874,Cc1ccc2nc(SCC(=O)NCc3ccccc3)nc(=O)n2c1,0,0.29706675,9715 -229875,Cc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)nc(=O)n2c1,0,0.29614773,9755 -229877,Cc1ccn2c(=O)nc(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.20493072,15434 -229907,Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.31371695,8906 -229925,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NC1CCCC1,0,0.14483441,19750 -229934,O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1cccs1,0,0.21032679,15055 -229940,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.1781684,17355 -229942,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(F)cc1,0,0.18067668,17159 -229952,COc1ccc(S(=O)(=O)NCC(c2ccc(C)cc2)N2CCN(C)CC2)cc1OC,0,0.2770038,10788 -229953,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,0,0.300738,9527 -229975,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1,0,0.15556587,19048 -230006,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(F)cc1,0,0.096799724,22488 -230013,O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1,0,0.15373822,19188 -230015,COc1ccccc1CCNC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.37189066,6496 -230018,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.13805586,20215 -230052,COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.3003314,9546 -230072,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1,0,0.28665668,10276 -230074,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1,0,0.40078768,5470 -230078,COCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.090865865,22738 -230091,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.33908406,7763 -230093,CCOc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.37357232,6430 -230094,COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)c1,0,0.17791763,17371 -230105,COc1ccc(C(C#N)(CC(=O)O)c2cnccn2)cc1OC,0,0.12879375,20833 -230113,Cc1ccc(S(=O)(=O)Nc2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.38529408,5996 -230124,CC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O,0,0.33231273,8065 -230169,COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O,1,0.97483927,6 -230172,Cc1ccc(C(=O)c2ncc[nH]2)cc1,0,0.34493175,7488 -230213,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1,0,0.1228246,21190 -230236,C=CCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.34739545,7371 -230247,Nc1nc(NC(=O)c2ccc(F)cc2)ns1,0,0.28736493,10236 -230249,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4Br)cc1c32,0,0.3779268,6264 -230256,CC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1cccnc1,0,0.16176647,18578 -230263,NC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.11945462,21375 -230269,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccco1,0,0.26411524,11536 -230273,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccccn4)cc1c32,0,0.28529534,10355 -230278,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.4364872,4479 -230295,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4F)cc1c32,0,0.31128892,9022 -230301,Cc1cccc(C)c1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.3781638,6257 -230305,CC1C(=O)N2CCCc3cc(NC(=O)c4ccco4)cc1c32,0,0.30133966,9490 -230307,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCCc4ccccc4)cc1c32,0,0.3266951,8301 -230325,CCOC(=O)c1nnn(-c2nonc2N)c1COc1cc(C)c(Cl)c(C)c1,0,0.4935315,3186 -230337,CCC1CCCCN1S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.16462643,18356 -230363,COc1ccc(CC(=O)NCC(=O)N/N=C/c2sccc2C)cc1,0,0.4153713,5064 -230375,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12,0,0.2419749,12909 -230377,Cc1cc(NC(=O)CSc2nc(=O)n3cc(Cl)ccc3n2)no1,0,0.24873203,12474 -230381,O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1,0,0.22694574,13889 -230393,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cccs1,0,0.3030617,9410 -230425,CCCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC,0,0.2973057,9702 -230467,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1,0,0.3329847,8041 -230478,O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.3106931,9045 -230480,COc1ccc2nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)sc2c1,0,0.84511566,162 -230496,Cc1ccc(CNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.16607343,18252 -230516,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc1c32,0,0.36305135,6829 -230521,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.30735284,9207 -230523,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.18011008,17207 -230524,CC(C)Cc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.092350304,22669 -230532,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1,0,0.040387306,23724 -230549,Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)N2CCN(C)CC2)cc1,0,0.20480704,15446 -230563,Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)no1,0,0.47245368,3626 -230586,Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.21052773,15039 -230616,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCCc2ccccc2)c2ccccc21,0,0.13835178,20194 -230623,CC1CC(C)CN(CCCNC(=O)c2c(O)nc3ccccn3c2=O)C1,0,0.35076165,7250 -230639,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccccc1F,0,0.08404129,22966 -230646,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,0,0.24820547,12509 -230653,COc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1,0,0.20616676,15337 -230655,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1,0,0.27851638,10707 -230660,CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1,1,0.8035238,255 -230665,O=C(Cc1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.21487851,14721 -230668,COc1cccc(C(=O)NCCS(=O)(=O)NCC2CCCO2)c1,0,0.25303322,12188 -230679,O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.22688165,13893 -230716,CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.29245773,9954 -230749,Cc1cc(C)cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1,0,0.33408052,7991 -230763,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c(OC)c1,0,0.13546878,20403 -230766,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)c1,0,0.08854596,22826 -230769,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cccs1,0,0.51578295,2757 -230775,CN(C)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.63660234,1198 -230776,Cc1ccc(C(CNC(=O)c2ccco2)N2CCN(C)CC2)cc1,0,0.16853584,18064 -230783,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1,0,0.15029682,19402 -230803,O=C1CC(NS(=O)(=O)c2cc(F)ccc2F)CN1c1ccc2c(c1)OCCO2,0,0.119109616,21396 -230809,Cc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c(C)c1,0,0.2783726,10716 -230823,O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccccc1,0,0.31374255,8901 -230824,COc1cccc(C(=O)NCCS(=O)(=O)N(C)Cc2ccccc2)c1,0,0.34171236,7648 -230865,Cc1ccn2c(=O)c(NC(=O)c3cccs3)c(C)nc2c1,1,0.34699357,7386 -230868,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3ccccc3n2)CC1,0,0.11292928,21741 -230872,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1OC,0,0.35134813,7229 -230883,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O,0,0.28522074,10367 -230900,Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.51130927,2844 -230925,COc1ccc(CCC(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.28710583,10251 -230947,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccccc1,0,0.17709513,17424 -230951,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.14592795,19676 -230955,CC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,0,0.15332408,19215 -230965,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccco1,0,0.15415959,19149 -230975,Cc1cnc(=O)[nH]c1SCC(=O)Nc1nccs1,0,0.18997064,16509 -230976,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCC1,0,0.17965677,17236 -230977,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(C)c(C)c1,0,0.29983896,9576 -230979,Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1[N+](=O)[O-],0,0.25554764,12022 -230984,O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(Cl)ccc1Cl,0,0.33341962,8019 -230993,COc1ccc(-n2nc3c(c2NC(=O)C2CCCC2)CS(=O)(=O)C3)cc1,0,0.24935478,12435 -231011,CC(NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.1342813,20488 -231015,CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1,0,0.07556127,23219 -231023,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1,0,0.44980404,4135 -231024,O=C(NCCCN1CCCC1=O)c1c(O)nc2sccn2c1=O,0,0.17205963,17767 -231035,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1,0,0.20307162,15559 -231053,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.4461587,4229 -231066,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1,0,0.08579122,22918 -231101,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1,0,0.30249113,9438 -231103,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccc(F)cc1,0,0.06842599,23375 -231105,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.12419801,21106 -231110,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cccc(F)c1,0,0.30075353,9526 -231116,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)cc1c32,0,0.23770383,13172 -231129,O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1,0,0.6714841,927 -231137,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.15115735,19343 -231169,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.23308821,13461 -231174,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2)c1ccccc1,0,0.29392982,9879 -231184,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.18673524,16750 -231185,O=C(NCC(O)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.19525255,16090 -231192,Cc1ccc2nc(SCC(=O)N3CCCc4ccccc43)nc(=O)n2c1,0,0.18465385,16896 -231193,CCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.122737795,21193 -231230,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)Nc1ccccc1,0,0.27222452,11074 -231234,C=CCNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.13591804,20374 -231237,CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.33091,8119 -231249,COc1cccc(C(=O)NCCS(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.19004247,16501 -231260,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3)n(N)c2=O)cc1,0,0.20680165,15296 -231261,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc12,0,0.50056875,3045 -231272,O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1c(F)cccc1F,0,0.40865394,5245 -231280,CC(=O)N/C(=C/c1cccnc1)C(=O)Nc1ccc(Cl)cc1,0,0.1390182,20149 -231300,O=C(CCS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.3949518,5658 -231306,CCCc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09572526,22524 -231311,Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.10135861,22281 -231320,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.1925247,16302 -231330,Cc1nnc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)s1,0,0.31409463,8887 -231332,Cn1cc(S(=O)(=O)Nc2cccc3ccccc23)c(=O)n(C)c1=O,0,0.17374654,17659 -231344,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1,0,0.10408581,22183 -231359,Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n(N)c1=O,0,0.13241127,20619 -231365,Cc1ccn2c(=O)nc(SCC(=O)N3CCCCC3)nc2c1,0,0.12501736,21052 -231382,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1F,0,0.3356673,7913 -231398,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3cccc(C)c3n2)CC1,0,0.14673835,19625 -231407,COc1ccccc1OCC(=O)NCc1n[nH]c(=O)c2ccccc12,0,0.31704703,8741 -231423,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.37003383,6575 -231453,COc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1,0,0.29918903,9605 -231454,Cn1c(N)c(S(=O)(=O)N2CCCC2)c(=O)n(C)c1=O,0,0.11901212,21403 -231466,CC1(C)Cc2cccc(OCC(=O)NCc3cccs3)c2O1,0,0.2308233,13616 -231473,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1cccc(F)c1,0,0.15212767,19291 -231482,Cc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.7133452,667 -231500,COc1cccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.6632226,988 -231505,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c1,0,0.6042277,1541 -231506,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccccc1F,0,0.47248265,3625 -231522,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4)cc1c32,0,0.39392695,5691 -231545,O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(Br)o1,0,0.18613866,16788 -231557,COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cc(C)on2)c1,0,0.21721192,14562 -231566,CC1CCCCN1C(=O)CCn1c(=O)oc2ccccc21,0,0.118920036,21410 -231576,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)c1,1,0.53374636,2483 -231583,Cc1ccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)nc2c1,0,0.30597004,9261 -231590,COc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.37293142,6449 -231599,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)no1,0,0.1566282,18948 -231601,COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1,0,0.20680165,15297 -231609,CCOc1ccc(-n2ccnc(SCC(=O)NCCc3ccccc3)c2=O)cc1,0,0.10561147,22102 -231618,O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1,0,0.34056202,7693 -231622,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1Cl,0,0.28316575,10477 -231623,COc1ccc(C(=O)NCCS(=O)(=O)N(C)C2CCCCC2)cc1,0,0.22314875,14155 -231626,c1ccc(-c2cncn2-c2ccccc2)cc1,0,0.31616744,8779 -231639,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.6711594,931 -231643,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)nc(=O)n2c1,0,0.24452722,12744 -231650,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.1606775,18668 -231655,Cc1c(C)n2c(SCC(=O)NC3CCCC3)nnc2[nH]c1=O,0,0.11100131,21842 -231660,COc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.26550388,11456 -231662,CCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07984305,23094 -231672,CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C#N)C1,0,0.35542586,7081 -231691,O=[N+]([O-])c1cnc[nH]1,0,0.30486363,9320 -231692,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(C(C)C)on1,0,0.4161891,5041 -231706,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O,0,0.16277379,18495 -231708,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C(=O)O,0,0.34641203,7415 -231732,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.265688,11443 -231750,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.31915003,8631 -231766,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)nc1,0,0.21760386,14540 -231775,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)ccc1F,0,0.20748937,15238 -231783,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.078469336,23137 -231790,NC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.08821347,22838 -231791,COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)c(C)c2c1,0,0.15843616,18817 -231814,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cn1,0,0.1124644,21772 -231815,O=C(NCC(=O)N1CCOCC1)c1ccc(Br)o1,0,0.059854176,23549 -231836,CCOc1ccc(CCNC(=O)COc2cccc(-n3cnnn3)c2)cc1OCC,0,0.1564121,18975 -231846,Cc1sc2nc(CSC(C)C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)[nH]c(=O)c2c1C,0,0.19369277,16204 -231862,O=C(O)c1ccc(O)cc1O,0,0.13333482,20543 -231872,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.23880869,13108 -231900,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.31129503,9021 -231918,Cc1cccnc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.28598627,10314 -231928,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.108216465,21986 -231929,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.21824118,14487 -231931,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)N1CCCC1=O,0,0.07913737,23114 -231951,CC1CCC(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.13931166,20127 -231959,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1,0,0.31116682,9028 -231974,CCCCc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.22230716,14209 -231977,CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10993388,21897 -232022,Cc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)c(C)o1,0,0.11081499,21856 -232023,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20744771,15243 -232028,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)s1,0,0.36151305,6892 -232038,CCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09568319,22526 -232042,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(Cl)cc3)c2)CC1,0,0.16193274,18561 -232050,CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.060764484,23542 -232053,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.32469627,8380 -232068,CCCCCN(C(=O)CCC(=O)OCCOc1ccc(OC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.112458855,21774 -232123,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)cc1,0,0.22380903,14109 -232124,CCN(CC(=O)NC(=O)NC1CCCC1)Cc1ccccc1,0,0.13950656,20103 -232129,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.19592914,16033 -232161,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.33449385,7969 -232167,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccc(OC)c1OC,0,0.17518578,17567 -232169,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.21566026,14673 -232182,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.15395486,19169 -232183,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O,0,0.22495899,14035 -232223,COCCn1c(SCC(=O)N2CCCC2=O)nc2sc(C)c(C)c2c1=O,0,0.06744682,23401 -232224,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.15469104,19110 -232238,Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)CC3)c2c1C,0,0.38065428,6168 -232248,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(Cl)cc1Cl,0,0.245997,12650 -232250,COc1ccc(-c2cc(C(=O)NCC(c3ccco3)N(C)C)c3ccccc3n2)cc1OC,0,0.596061,1642 -232254,CC(=O)Nc1ccc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1,0,0.24758478,12542 -232257,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)s1,0,0.22182587,14236 -232264,O=C(Nc1cc(Cl)ccc1F)C1=COCCO1,0,0.3317509,8087 -232283,Cc1cc(-n2c(C)cc(C(=O)CSc3nncn3C(C)C)c2C)no1,0,0.14025643,20061 -232295,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1OC,0,0.20595504,15355 -232310,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3cccc(C)c3)c2)cc1,0,0.33385533,7998 -232313,CCCCCCCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.30436936,9344 -232322,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(C)(C)N2CCOCC2)ccc1C,0,0.18490812,16881 -232328,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.2630033,11600 -232333,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCS(=O)(=O)C1,0,0.026111674,23750 -232337,CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1ccccc1,0,0.13950656,20104 -232348,COc1ccccc1C(CNC(=O)COc1ccccc1C)N1CCCC1,0,0.30893493,9127 -232363,Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.15794316,18854 -232369,C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1C1CC1,0,0.09294239,22648 -232376,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.30009475,9563 -232388,CCOc1ccccc1C(=O)OCC(=O)NCC1CCCCC1,0,0.15122817,19339 -232414,O=C(Nc1ccccc1N1CCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.23542164,13322 -232416,O=C(CCNC(=O)c1ccccc1Cl)NCC1CCCO1,0,0.17467839,17590 -232428,CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1c(F)cccc1F,0,0.21813363,14499 -232467,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.21858364,14466 -232473,O=C(OCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20613904,15342 -232475,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N3CCOCC3)CC2)cc1,0,0.09702247,22477 -232478,O=C1COc2ccc(C(=O)COC(=O)c3ncc(Cl)c(Cl)c3Cl)cc2N1,0,0.3764668,6315 -232495,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.2824858,10513 -232505,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.24082586,12985 -232514,COCCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17730598,17405 -232516,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc([N+](=O)[O-])o1,0,0.6547951,1060 -232524,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.20760138,15229 -232536,Cc1cc(SCC(=O)NC2(C#N)CCCCC2)nc2c(C)cccc12,0,0.34090745,7683 -232564,Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCC1,0,0.13037992,20744 -232568,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.21521229,14699 -232570,CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.1517222,19315 -232596,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15155832,19327 -232597,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1,0,0.20469129,15459 -232598,COc1cc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.27148527,11111 -232600,COc1ccc(CC(=O)Nc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.20552182,15383 -232601,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.16204281,18550 -232603,CN(C(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1,0,0.09233619,22670 -232609,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.17976606,17229 -232624,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccsc1,0,0.12278468,21191 -232628,COc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)c(OC)c1OC,0,0.36079946,6918 -232629,Cc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.21916127,14423 -232632,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1-n1cncn1,0,0.37989825,6201 -232643,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.19497249,16111 -232672,Cc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1,0,0.16407825,18400 -232682,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.3244202,8393 -232690,Cc1cc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C(C)C)cc1Cl,0,0.3394755,7748 -232701,Cc1cccc(OC(C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.15416159,19148 -232742,O=C(CCC(=O)c1cccs1)NCc1cccc(Cl)c1,0,0.1136914,21702 -232746,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C,0,0.3552565,7086 -232757,N#CC1(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)CCCCC1,0,0.24829377,12505 -232764,CCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.09956339,22368 -232769,C=CCNc1nc(C(=O)OCC(=O)NCc2ccccc2OC)cs1,0,0.26188445,11653 -232783,CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.05970798,23552 -232819,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1,0,0.050147668,23663 -232820,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCSc1ccc(F)cc1,0,0.15812743,18840 -232840,COc1cccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.0844133,22955 -232841,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(N2CCCCC2)cc1,0,0.29548147,9800 -232893,COc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.17669106,17454 -232896,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1ccc(F)cc1,0,0.12329741,21157 -232897,COc1ccc(C(CNC(=O)CSc2ccc(Br)cc2)N2CCOCC2)cc1,0,0.31657663,8763 -232905,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.17852998,17316 -232908,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCC(Cc2ccccc2)CC1,0,0.11211122,21795 -232910,CC(C)Cn1c(N)c(C(=O)CSc2nccn2C)c(=O)n(C)c1=O,0,0.17129937,17831 -232912,O=C(COC(=O)Cc1ccccc1)NCCNC(=O)COC(=O)Cc1ccccc1,0,0.12510028,21047 -232923,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1,0,0.099215165,22388 -232943,COc1cc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc(OC)c1OC,0,0.2555671,12018 -232947,CC(C)CN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17152457,17814 -232956,CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1OCC,0,0.10744131,22011 -232970,CC(=O)c1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1,0,0.31003782,9074 -232972,CCc1noc(C)c1C(=O)Nc1nc2ccc(OC)cc2s1,0,0.6760113,894 -232984,CCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1OCC,0,0.1157019,21585 -232988,COc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2OC)cc1,0,0.16691694,18182 -233001,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.17229019,17760 -233025,Cc1cccc(OCCCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.22389118,14103 -233026,COc1cc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c([N+](=O)[O-])cc1OC,0,0.46279362,3834 -233042,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.23070376,13628 -233050,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.12533733,21041 -233052,CC1CCCCC1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.094861686,22554 -233062,CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1,0,0.10142621,22276 -233089,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)OCCO2,0,0.31118554,9026 -233109,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.09252404,22660 -233130,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)c(C)s1,0,0.1595878,18740 -233143,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14139529,19979 -233144,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.22600523,13963 -233158,CCn1nnc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc21,0,0.35830218,6990 -233161,CCOC(=O)N1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.106936455,22033 -233181,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1,0,0.096593514,22500 -233183,COCCN(C(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18669654,16752 -233184,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1,0,0.34154236,7659 -233185,CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC,0,0.2815004,10563 -233203,CSc1ccc(CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.12565134,21020 -233208,N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CCCCC1,0,0.15656936,18957 -233213,CC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccccn1,0,0.24283163,12852 -233214,Cc1ccnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.23528908,13332 -233228,COc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.6783785,881 -233245,COc1cc(OC)cc(C(=O)NNC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.42349443,4825 -233258,COc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1OC,0,0.2639635,11553 -233264,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.15446,19133 -233271,COc1ccccc1C(=O)NCCC(=O)NN1C(=O)NC2(CCCCC2)C1=O,0,0.075859234,23210 -233273,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(-n3cnnn3)c2)c1,0,0.08983362,22775 -233300,CC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2csc(C)n2)o1,0,0.16657929,18205 -233320,CC(=O)NCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.22871587,13764 -233325,Cc1ccc(NC(=O)CN2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1002174,22337 -233332,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N(C)C)cc1,0,0.3660813,6721 -233338,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1583346,18822 -233362,CCOc1ncccc1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.19861181,15855 -233381,O=C(COC(=O)c1ccccc1Br)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1627804,18493 -233382,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC1Sc2ccccc2NC1=O,0,0.37121361,6521 -233389,CCOc1ccc(CCNC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1OCC,0,0.16929121,17998 -233393,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.082027495,23025 -233417,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1,0,0.25730696,11920 -233427,CCC1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1,0,0.17750512,17396 -233435,C=CCn1c(SCC(=O)N(CCC)C2CCS(=O)(=O)C2)nnc1-c1ccccc1OC,0,0.058089744,23571 -233436,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1coc2cc(C)c(C)cc12,0,0.32196978,8505 -233458,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.15172353,19314 -233466,CN(C)C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1,0,0.33657345,7872 -233467,COc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCOCC1,0,0.20494057,15431 -233476,COc1cccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.18492222,16879 -233477,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(Cl)c2)CC1,0,0.5025983,2997 -233485,Cc1ccccc1N=C1SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11217558,21789 -233486,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.1608188,18659 -233488,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCCCC3)CC2)cc1C,0,0.053102933,23633 -233495,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.17574373,17523 -233503,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.18861905,16591 -233513,O=C1COc2ccc(C(=O)COC(=O)c3ccccn3)cc2N1,0,0.25898945,11808 -233549,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.17146754,17818 -233550,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(=O)[nH]c1=O,0,0.1649662,18326 -233558,CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.0942652,22578 -233576,O=C(CCC1CCCC1)NNC(=O)c1ccccc1O,0,0.5611964,2056 -233593,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12286618,21188 -233604,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.2272861,13865 -233609,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.5416129,2360 -233620,Cc1ccc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1,0,0.38664764,5944 -233623,CC(Sc1nccn1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.102736846,22227 -233626,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O,0,0.23676006,13232 -233630,COc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.16976558,17964 -233633,CC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1,0,0.25483292,12070 -233643,CCc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.068004556,23386 -233648,Cc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.15531883,19064 -233662,CC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(Cl)c1)CS2,0,0.08115012,23053 -233666,CCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.22138274,14269 -233671,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.27908686,10675 -233685,O=C(Oc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.23802558,13156 -233692,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)COc3ccccc3F)cc2c1O,0,0.49072477,3242 -233706,CC12CCC(=O)N1C(C(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2,0,0.03661819,23738 -233710,CC(C)CN(C(=O)CCC(=O)OCc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12464327,21079 -233714,CC(Sc1nc2ccccc2c(=O)n1C)C(=O)N(C)C1CCCCC1,0,0.20990014,15092 -233715,CCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16027251,18693 -233723,COc1ccc(CC(=O)Oc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12685029,20949 -233735,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14202735,19934 -233738,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.3633655,6815 -233745,N#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.12944523,20792 -233750,Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.12830892,20865 -233755,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1,0,0.18441801,16913 -233759,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.32701737,8287 -233763,Cc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1C,0,0.15035382,19400 -233771,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,1,0.17028984,17924 -233772,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(=O)[nH]c1=O,0,0.20876706,15158 -233775,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O,0,0.13681793,20324 -233776,CC(C)Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.1803542,17192 -233794,CC(C)CN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2516957,12272 -233798,COCCCN(C(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20285583,15582 -233800,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1,0,0.16764891,18131 -233803,CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)cc1OCC,0,0.1469036,19611 -233847,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18547012,16837 -233852,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1O,0,0.38105783,6147 -233873,Cc1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1[N+](=O)[O-],1,0.23285979,13480 -233892,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)on2)cc1OCC,0,0.2362542,13266 -233908,CC(=O)c1sc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)nc1-c1ccccc1,0,0.35577017,7066 -233918,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccnc3)cc2OC)cc1,0,0.2792665,10670 -233919,Cc1sc2ncnc(N3CCC(C(=O)Nc4nc(-c5ccc(F)cc5)cs4)CC3)c2c1C,0,0.3220097,8503 -233921,CC1CC(C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1,0,0.056041494,23600 -233935,CCC(C)N(C(=O)COc1ccc(-c2nnco2)cc1)C1CCS(=O)(=O)C1,0,0.12343417,21143 -233943,Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)NCC2CCCO2)cc1,0,0.49935853,3079 -233948,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)cc1[N+](=O)[O-],0,0.078632586,23128 -233982,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1,0,0.43238914,4584 -233983,O=C(CSc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.25642088,11976 -233991,[O-][n+]1c2cc(C(F)(F)F)ccc2c2n1CCN=C2c1ccc(Cl)cc1,0,0.48397216,3385 -234003,CC(C)CN(C(=O)COC(=O)CSc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14071546,20026 -234009,Cc1noc(C)c1CSCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24889359,12466 -234017,CCOc1ccc2oc(C(=O)N3CCN(c4ccccc4OCC)CC3)c(C)c2c1,0,0.61753786,1393 -234036,COc1ccc(-c2csc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)n2)cc1OC,0,0.11922085,21390 -234043,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.0910187,22728 -234047,COCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20875247,15159 -234052,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.18374656,16958 -234069,CCCn1nc(C(=O)NNC(=O)CCOc2ccccc2OCC)c2ccccc2c1=O,0,0.18867761,16587 -234109,CCC(C(=O)OCC(=O)NC(=O)c1ccccc1OC)c1ccccc1,0,0.22669375,13911 -234125,CCOc1ccc(C(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.44863704,4175 -234132,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(OC)c1OC,0,0.5008437,3039 -234136,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2C)cc1,0,0.32129654,8530 -234141,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1,0,0.13696517,20311 -234151,O=C(OCC(=O)N1CCCC1=O)c1nc(Cl)ccc1Cl,0,0.094647296,22565 -234153,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14069504,20028 -234155,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(F)c(F)c1,0,0.11433813,21669 -234183,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12867203,20836 -234192,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.23711765,13208 -234197,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1,0,0.29517254,9815 -234201,O=C(NCCC(=O)N1CCCCCCC1)c1ccc(Cl)cc1,0,0.11624226,21555 -234234,Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3ccccc3)nc2n1,0,0.31291974,8935 -234243,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1,0,0.21513669,14703 -234268,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.19237253,16315 -234274,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(C)on1,0,0.19840515,15875 -234289,O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(OC(F)F)cc1,0,0.1633774,18459 -234301,COc1ccc(C(CNC(=O)c2oc3c(Cl)cccc3c2C)N2CCCC2)cc1,0,0.45394933,4008 -234306,Cc1ccc(C(=O)Nc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.20264651,15596 -234317,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CSc1ccc(F)cc1,0,0.12726393,20927 -234347,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C,0,0.120867684,21294 -234372,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.08375698,22973 -234387,Cc1ccc(NC(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.20146695,15687 -234394,Cc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.07072821,23316 -234408,CC1CN(C(=O)COC(=O)COc2ccc(C#N)cc2)CC(C)O1,0,0.11540912,21605 -234422,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.082515866,23011 -234425,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.1688786,18030 -234427,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1F,0,0.3171435,8733 -234432,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1oc2ccc(OCC)cc2c1C,0,0.43590763,4491 -234441,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.30409914,9360 -234442,Cc1c(NC(=O)C(C)Oc2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.22871277,13766 -234452,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC1CC1,0,0.06882797,23363 -234475,COc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(OC)c1,0,0.20240006,15618 -234485,CC12CCC(=O)N1C(C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2,0,0.03661819,23739 -234487,O=C(NCCCn1ccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.27505055,10882 -234499,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14699993,19600 -234506,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.092967615,22640 -234507,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.13059235,20730 -234508,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13685405,20321 -234509,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c(C)c1,0,0.11157134,21816 -234512,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCCCC3)c2)cc1,0,0.29480565,9831 -234517,Cc1ccc(-c2cc(C(=O)N3CC(C)OC(C)C3)c3ccccc3n2)o1,0,0.5708343,1947 -234523,CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CCCCC1,0,0.12745398,20915 -234524,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1,0,0.24858426,12489 -234541,CCOc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CC2)cc1OCC,0,0.15095887,19356 -234550,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc2c(s1)CCCCC2,0,0.35516903,7092 -234559,COCCCN(C(=O)Cc1csc(-c2cccc(Cl)c2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.40952805,5218 -234567,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1C,0,0.100953184,22298 -234586,CC(C)CN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.49107942,3233 -234587,O=C(NNC(=O)c1ccccc1O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.62459546,1310 -234592,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccc1F,0,0.18845215,16611 -234597,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.11441726,21666 -234598,CN(C)C(CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1,0,0.25436923,12097 -234599,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1164128,21545 -234604,CCOC(=O)C1=C(COC(=O)c2cccc(Br)c2)NC(=O)NC1C,0,0.15559152,19040 -234606,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.10880489,21953 -234665,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.25741008,11916 -234679,Cc1c(C(=O)Nc2ccccn2)oc2c(Cl)cccc12,0,0.4558922,3981 -234689,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.23275119,13490 -234690,COc1cccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1OC,0,0.3895275,5842 -234715,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2O)CC1,0,0.2288051,13757 -234724,COc1ccccc1C(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.1478845,19552 -234739,Cc1ccc(C(=O)NC2CCC(C)CC2)s1,0,0.28425094,10422 -234741,Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1,0,0.26746225,11334 -234745,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.18057506,17171 -234755,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(s1)CCC(C)C2,0,0.4521245,4057 -234761,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1,0,0.2549761,12058 -234774,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)n(-c2ccccc2)n1,0,0.09455669,22570 -234781,O=C(COC(=O)CSc1ccccc1)NCCNC(=O)COC(=O)CSc1ccccc1,0,0.1682112,18086 -234788,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccccc3)CC1)CS2,0,0.08257545,23010 -234820,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(OC(F)F)c1,0,0.14775077,19560 -234824,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.05162443,23649 -234827,CCC(C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.17001739,17942 -234836,CC1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC(C)O1,0,0.2884687,10184 -234843,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.33947623,7747 -234844,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1,0,0.043272138,23710 -234846,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.28580558,10326 -234854,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1,0,0.14034303,20055 -234864,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.16151425,18601 -234870,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccccc3)c2)CC1,1,0.33127543,8101 -234878,COc1ccccc1CNC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.113906145,21691 -234881,CCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10146302,22273 -234900,Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.14001867,20071 -234915,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1333486,20541 -234926,COc1cc(C(=O)OCC(=O)NCC2CCCCC2)ccc1OCC(C)C,0,0.0890185,22808 -234930,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCCCC1,1,0.08125714,23048 -234937,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1C,0,0.16998184,17946 -234948,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(O)c1,0,0.2497679,12405 -234959,CCOc1ccccc1N1CC(C(=O)NNC(=O)c2ccc(F)cc2)CC1=O,0,0.1095516,21911 -235001,CC(C)COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.09367579,22601 -235041,COCCN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16398463,18407 -235049,CN(CC(=O)NCC(c1ccco1)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2682514,11282 -235053,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccc(F)cc3)n2N)c(=O)[nH]c1=O,0,0.05710887,23584 -235057,Cc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.24775109,12529 -235059,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.4565678,3967 -235065,O=C(Cc1ccsc1)NNC(=O)c1ccccc1O,0,0.59950197,1598 -235077,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2cccc(C)c2C)C1,0,0.19580406,16051 -235080,Cc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C,0,0.11208959,21798 -235088,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0772846,23172 -235090,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O,0,0.5052313,2955 -235099,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.08867661,22820 -235124,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.25639918,11978 -235150,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CC(=O)N(Cc2ccccc2)C1,1,0.15791856,18857 -235152,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O,0,0.17107084,17849 -235168,CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.57801926,1872 -235179,O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.21850885,14475 -235214,CS(=O)(=O)c1ccccc1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13604075,20364 -235225,O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.13580382,20384 -235228,Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.07200874,23289 -235244,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.30480868,9324 -235251,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OCC,0,0.18050069,17178 -235278,N#CC1(NC(=O)CSc2nnc(COc3ccccc3F)n2N)CCCCC1,0,0.18098675,17138 -235281,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1cccs1,0,0.23801564,13157 -235316,Cc1ccsc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15853973,18812 -235339,CC(C)CCn1c(SCC(=O)NC2CC2)nc2cc(Cl)ccc2c1=O,0,0.12832202,20863 -235353,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCS(=O)(=O)C1,0,0.20401871,15496 -235417,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCOc1ccccc1,0,0.18342896,16987 -235431,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccs4)cc3-c3ccccc3)C2)cc1,0,0.40569252,5321 -235458,CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.1459841,19672 -235459,Cc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1C,0,0.20083746,15729 -235477,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCC1,0,0.11181571,21814 -235488,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2cccc(OC)c2OC)CC1,0,0.3626361,6844 -235489,Cc1cccc(NC(=O)CNC(=O)c2cccc(-n3cccc3)c2)c1C,0,0.21826589,14486 -235505,COc1ccc(NC(=O)CN(C)C(=O)CC2CCCCC2)cc1,0,0.16089483,18652 -235511,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.0777721,23159 -235514,CC(C)(C)c1csc(NC(=O)C2=COCCO2)n1,0,0.23581873,13302 -235531,CCc1ccc(-c2nc(SCC(=O)NC3CCS(=O)(=O)C3)n[nH]2)cc1,0,0.16477686,18340 -235549,CSc1ncccc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.06164742,23524 -235566,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1828436,17023 -235570,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2OC)c(=O)[nH]c1=O,0,0.19986303,15794 -235576,O=C(CNC(=O)c1cccc(F)c1)OCCCOC(=O)CNC(=O)c1cccc(F)c1,0,0.13710599,20301 -235577,Cc1noc(C)c1CSCC(=O)Nc1ccc(Br)cc1Cl,0,0.13961442,20093 -235596,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(F)ccc1F,0,0.099605225,22366 -235612,O=S(=O)(NCCC1=CCCCC1)c1cccc(Br)c1,0,0.12963593,20773 -235615,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.21560475,14677 -235619,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cn2)cc1,0,0.51271856,2817 -235625,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCSc1ccccc1,0,0.12183572,21243 -235634,O=C(Oc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2339073,13410 -235647,Cc1ccc(C(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C,0,0.21079586,15018 -235656,COc1ccccc1NC(=O)C(C)OC(=O)c1cccc(-n2cnnn2)c1,0,0.118477866,21433 -235678,Cc1ccc(C)c(N2N=C(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CCC2=O)c1,0,0.47806716,3508 -235689,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.2773219,10769 -235692,COc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nc2cc(Cl)ccc2c1=O,0,0.25741845,11915 -235706,CCn1c(SCC(=O)N(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.08215009,23023 -235707,CC(=O)Nc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.16421862,18385 -235714,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O,0,0.43029368,4647 -235716,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(Cl)c3)C(=O)C2C)cc1,0,0.14802463,19541 -235736,CCCCCc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.18060817,17162 -235745,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.30558264,9281 -235756,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1NCCO,0,0.12458919,21083 -235759,CC1Cc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1,0,0.15877804,18796 -235763,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2=O)cc1,0,0.20289361,15581 -235772,Cc1cccc(N(Cc2ccccc2)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1,0,0.20290335,15580 -235774,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.26024616,11735 -235796,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ccccc2O)CC1,0,0.21451993,14750 -235806,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.11983498,21358 -235829,CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.28524518,10365 -235843,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccnc1Sc1ccccc1Cl,0,0.27046093,11174 -235844,Cc1ccc(F)cc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13192487,20643 -235847,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.14456443,19769 -235862,CCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08596023,22912 -235868,O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.10895838,21942 -235869,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1,0,0.31371343,8907 -235892,O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CC1,0,0.15976837,18724 -235900,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C)cn1,0,0.2895023,10127 -235907,COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,0,0.25029573,12365 -235912,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1,0,0.35574675,7069 -235929,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.55132383,2193 -235930,CCCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccccc2Cl)cc1OC,0,0.18963806,16530 -235934,Cc1ccc(OCCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.12648627,20979 -235936,CC(C)CN(C(=O)COC(=O)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2290552,13744 -235941,CC12CCC(=O)N1C(C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2,0,0.04063872,23722 -235947,CC1CC(C)CN(C(=O)c2cc3ccccc3o2)C1,0,0.123444766,21142 -235954,CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.1817635,17093 -235959,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)N(C)c1ccccc1,0,0.21135828,14973 -235973,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.15680018,18932 -235975,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCS(=O)(=O)C1,0,0.09067164,22747 -235982,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)cn1,0,0.22443926,14065 -235986,COc1cccc(CNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.06623225,23428 -235991,COc1cc(C(=O)NCc2cccc(Cl)c2)ccc1OCC(=O)N1CCOCC1,0,0.06676829,23418 -236029,CC(C)n1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.124242336,21102 -236033,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N(Cc1ccccc1)c1ccccc1,0,0.31092957,9037 -236042,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCCC1,0,0.18895237,16568 -236057,Cc1ccnc(NC(=O)CCC(=O)c2cc(C)sc2C)c1,0,0.26467282,11506 -236061,CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.20158377,15678 -236064,COc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1,0,0.32096845,8550 -236065,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)c2cc1C,0,0.410571,5189 -236078,Cc1c(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.18333605,16993 -236089,COc1ccccc1C(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.046283565,23693 -236093,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSCc1c(C)noc1C,0,0.1248443,21066 -236104,CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1,0,0.08064769,23066 -236105,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.13289951,20580 -236118,COCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3301363,8149 -236122,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]c1=O,0,0.29539806,9805 -236132,O=C(CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1C(F)(F)F,0,0.20432419,15482 -236135,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,1,0.85671633,132 -236136,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.18016636,17202 -236143,Cc1ccc(C)c(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.092501014,22661 -236158,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.0988772,22395 -236168,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCCC3)c2)CC1,0,0.3047489,9327 -236173,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(C(F)(F)F)cc1,0,0.20013857,15778 -236184,COc1ccccc1OCCNC(=O)c1ccc(C)o1,0,0.24448086,12747 -236187,CCc1noc(C)c1C(=O)NCCc1ccccc1,0,0.21575332,14664 -236189,Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)o1,0,0.4600785,3886 -236214,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3(N(C)C)CCCCC3)cc2)cc1,0,0.3688657,6620 -236226,COc1cc(-c2nnc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)o2)cc(OC)c1OC,0,0.34605828,7429 -236229,CCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24390091,12787 -236232,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.5212109,2672 -236246,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1)CS2,0,0.07823078,23150 -236257,CCCc1cc(C(=O)OCC(=O)N(CCC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.15830308,18824 -236276,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.28656006,10281 -236277,Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.43457013,4532 -236290,Cc1ccc(C(=O)CCC(=O)Nc2ncccc2O)cc1,0,0.45230126,4052 -236304,O=C(COc1cccc(Cl)c1)Nc1ccccc1N1CCCCC1,0,0.2836403,10455 -236308,Cc1cccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1,0,0.46648216,3765 -236328,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(OC)c1OC,0,0.5204763,2684 -236346,CCOc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.25001436,12388 -236360,COCCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12286381,21189 -236369,CC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.16863716,18058 -236375,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccn2)cc1,0,0.1817756,17092 -236383,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1,0,0.14194265,19941 -236429,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)C(C)Oc1ccccc1F,0,0.20654543,15314 -236430,Cc1csc(SC(C)C(=O)NC2CCCCC2C)n1,0,0.12127651,21272 -236434,Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1,0,0.24320902,12823 -236435,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1,0,0.6204622,1361 -236452,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.2037402,15507 -236454,Cc1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)c(Br)c1,0,0.096609935,22497 -236458,CN(Cc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.3483204,7339 -236469,Cc1cc(C(=O)CCC(=O)Nc2ncccc2C)c(C)s1,0,0.19722258,15957 -236475,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1OCC,0,0.14962363,19444 -236479,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.21145703,14964 -236480,Cc1cccnc1NC(=O)c1ccc(Br)o1,0,0.13187876,20647 -236481,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1O,0,0.45189002,4068 -236506,COc1cccc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c1,0,0.18404356,16937 -236511,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.17002806,17941 -236524,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)/C=C/c3cccc(C(F)(F)F)c3)oc(C)c12,0,0.18757553,16684 -236542,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCCC2)ccc1C,0,0.25469887,12076 -236548,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12850317,20849 -236563,O=C(Oc1ccccc1F)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.14982744,19433 -236571,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1,0,0.22164835,14249 -236581,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1,0,0.1513167,19336 -236597,Cc1cc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)ccc1C(C)C,0,0.20160452,15676 -236600,Cc1ccccc1OCCC(=O)OCC(=O)NC(=O)c1ccccc1,0,0.16405722,18402 -236602,NC(=O)c1ccc(SCC(=O)OCC(=O)NCc2ccco2)c([N+](=O)[O-])c1,0,0.1884798,16605 -236608,COc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c3ccccc23)cc1,0,0.29296672,9919 -236628,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.32294697,8458 -236633,CCCCn1c(N)c(N(CCC(C)C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.1556441,19033 -236641,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.2496059,12421 -236644,CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.092967615,22641 -236653,CCCCN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09808058,22435 -236654,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)oc2C)cc1OCC,0,0.24268773,12860 -236655,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc(Cl)c1,0,0.34404883,7535 -236660,CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.14305937,19873 -236678,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Cl)cn1,0,0.1886035,16592 -236685,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.34626827,7420 -236724,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17426369,17628 -236744,Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1[N+](=O)[O-],0,0.1605785,18675 -236755,COc1ccc(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.23083305,13615 -236786,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.10571942,22097 -236788,Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.09943635,22375 -236793,Cc1ccc(C(=O)NCCCNC(=O)COc2ccc(Cl)c(C)c2)cn1,0,0.16505317,18320 -236800,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,0,0.19143994,16384 -236820,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.15763001,18872 -236868,Nc1ncc2[nH]cnc2n1,0,0.3124192,8955 -236878,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,0,0.5118064,2833 -236905,O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,0,0.12487939,21064 -236915,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.21232945,14897 -236931,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC,0,0.58285666,1800 -236947,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,0,0.29722628,9707 -236949,O=C(NNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1ccncc1,0,0.2535409,12159 -236950,Cc1cc(C)n(CCCNC(=O)C2CC(=O)N(Cc3ccccc3)C2)n1,0,0.119222246,21389 -236960,Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)s1,0,0.31483865,8854 -236973,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.13418503,20490 -236980,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)c1ccccc1,0,0.10826859,21983 -236986,CCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.106025115,22082 -237009,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.12430694,21097 -237020,COc1ccc2oc(C(=O)OCC(=O)NC3(C#N)CCCC3)c(C)c2c1,0,0.28094319,10588 -237029,COc1ccc(N2CCN(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.24397852,12781 -237036,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(C)cc1,0,0.20810926,15199 -237039,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c(C)s1,0,0.2724559,11055 -237050,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1,0,0.088993005,22809 -237079,O=Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.14172883,19952 -237088,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)cc1,0,0.15926236,18762 -237093,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccoc3C)C2=O)cc1,0,0.2710794,11139 -237108,O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCCC(C(F)(F)F)C1,0,0.168819,18040 -237112,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc2ccccc2c1,1,0.10508682,22133 -237118,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c1,0,0.15547252,19056 -237126,CCCCn1c(N)c(N(CC(C)C)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.14406072,19802 -237128,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(F)c(F)c3)cs1)CS2,0,0.07608797,23202 -237143,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCc2c[nH]c3ccccc23)cc1,1,0.16999267,17944 -237151,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1=O,0,0.25152105,12280 -237160,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.03599693,23742 -237164,COc1ccccc1C(C)NS(=O)(=O)c1ccc(Cl)nc1,0,0.41452566,5084 -237169,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O,0,0.2507112,12347 -237183,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCC3)c2)cc1,0,0.22971612,13696 -237203,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCC1,0,0.17600662,17503 -237215,CC(=O)c1sc(NC(=O)CSC(C)C(=O)Nc2cc(C)on2)nc1-c1ccccc1,0,0.16457443,18359 -237229,Cc1ccccc1OCC(=O)NNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.17133242,17827 -237234,CC1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,0,0.19589946,16035 -237247,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCc2cccs2)cc1,0,0.16341823,18454 -237260,COCCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.33465478,7963 -237274,COc1ccccc1CC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.27326033,11015 -237280,CCCCCn1nc(C(=O)OCc2nnc(-c3ccccc3)o2)c2ccccc2c1=O,0,0.1683468,18079 -237292,Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.1307102,20723 -237297,COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(C)C,0,0.0756095,23217 -237311,CN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccccc1,0,0.22779581,13834 -237314,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)c1ccccc1,0,0.3399436,7721 -237315,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.10590494,22087 -237321,COc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.33116624,8104 -237396,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.3286195,8210 -237401,O=C(CNC(=O)c1cccs1)Nc1ccncc1,0,0.14826411,19528 -237426,CCOC(=O)C1CCCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.1445461,19771 -237427,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1,0,0.1349468,20439 -237432,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.17638357,17478 -237433,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.110453375,21872 -237441,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OCC,0,0.11877651,21419 -237452,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2,0,0.33527884,7933 -237456,CCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1cccs1,0,0.11244777,21776 -237468,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCCO2,0,0.32421607,8403 -237473,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2nc[nH]c2c1,0,0.33741423,7839 -237483,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.18596074,16798 -237486,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1,0,0.055008672,23612 -237487,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1C,0,0.03260682,23748 -237502,CCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.076290786,23199 -237518,COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1Cl,1,0.21795927,14508 -237546,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1,0,0.1880898,16640 -237548,Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17048158,17913 -237559,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.2620476,11644 -237561,CCOc1ccc(CCNC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OCC,0,0.14449088,19773 -237568,Cc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCCC1,0,0.16383503,18414 -237569,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1,0,0.16873994,18053 -237571,Cc1c(C(=O)Nc2nccs2)oc2c(Cl)cccc12,0,0.5415487,2361 -237580,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3Cl)C(=O)C2C)cc1,0,0.11393914,21688 -237592,COc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c2c1,0,0.12900057,20819 -237609,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.087846,22849 -237618,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1,0,0.09281239,22652 -237625,CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13661088,20340 -237628,O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.1093313,21923 -237633,CCn1c(SCC(=O)N(C)CC(=O)Nc2cccc(OC)c2)nnc1-c1ccco1,0,0.10695295,22032 -237635,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1,0,0.16487446,18331 -237638,Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OC(C)C(=O)NC1CC1,0,0.084650494,22944 -237639,Cc1ccc(Oc2ccccc2NC(=O)C2=COCCO2)cc1,0,0.47276065,3621 -237642,O=C(CN1CCCCCC1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.16166525,18590 -237651,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.1331006,20563 -237660,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.2640202,11544 -237675,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1,0,0.2727534,11044 -237689,CCOc1ccc(CCNC(=O)COC(=O)c2nccnc2N)cc1OCC,0,0.16839883,18075 -237691,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CSCc1c(C)noc1C,0,0.094403915,22573 -237692,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1,0,0.10518944,22126 -237697,COc1ccc(Cc2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)o2)cc1,0,0.1593549,18757 -237699,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.14442217,19778 -237702,COc1cccc(CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c1OC,0,0.090275966,22760 -237709,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2307647,13623 -237724,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1[N+](=O)[O-],0,0.105733484,22095 -237733,COc1ccccc1C(=O)NCCC(=O)Nc1nc2ccccc2[nH]1,0,0.25761303,11904 -237744,CC12CCC(=O)N1C(C(=O)NNC(=O)c1cccc(Cl)c1)CS2,0,0.119559854,21366 -237795,COc1ccc2oc(C(=O)OCC(=O)N3CCCC(C)C3)c(C)c2c1,0,0.11007394,21894 -237803,CCCC(C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.18762858,16679 -237839,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C,0,0.3025252,9435 -237847,CCc1noc(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11735498,21495 -237848,COCCN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3111578,9029 -237849,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12,0,0.37963316,6214 -237850,COc1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1,0,0.26458204,11508 -237869,O=C(CSc1nncs1)NCCNC(=O)CSc1nncs1,0,0.09332963,22620 -237872,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08701349,22874 -237875,O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21072946,15024 -237877,CCCN(C(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.4095636,5216 -237887,Cc1cc(C)c(OCC(=O)OC(C)C(=O)N2CCc3ccccc32)c(C)c1,0,0.22057836,14335 -237896,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccccc3Cl)cs1)CS2,0,0.0832491,22991 -237897,CC(C)CN(C(=O)COC(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19380832,16197 -237900,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.25540888,12031 -237914,Cc1ccc(C(=O)NCC(=O)Nc2cc(C)ccn2)cc1,0,0.16838436,18077 -237922,Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.12552056,21031 -237925,Cc1cccc(C(=O)NCC(=O)Nc2ccncc2)c1,0,0.1461945,19656 -237927,COc1cc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc(Cl)c1OC,0,0.20604432,15349 -237948,CCC(C)n1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.15961994,18738 -237963,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cs1,0,0.15746887,18883 -237966,CC(C)c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.24387269,12791 -237981,COCCN(C(=O)COC(=O)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17013559,17937 -237987,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11244995,21775 -238001,CC1Cc2ccccc2N1C(=O)COC(=O)Cc1ccc(F)cc1,0,0.17258216,17734 -238013,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.15708521,18915 -238027,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.30152318,9481 -238028,O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12467878,21077 -238049,O=C(c1ccc(Cl)s1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.284982,10381 -238050,CC(C)CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18531233,16851 -238067,COc1cccc(COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c1OC,0,0.19528665,16083 -238068,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.18695153,16739 -238077,O=C(NNC(=O)c1ccc(O)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.33848798,7791 -238084,Cc1ccc(C(=O)NCC(=O)N2CCCC(C(F)(F)F)C2)s1,0,0.13132758,20683 -238094,COc1ccc(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)cc1,0,0.1421329,19926 -238110,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.14124653,19994 -238120,O=C(NCCN1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.4591045,3913 -238121,Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2ccccc2n1,0,0.30922505,9110 -238124,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)cc1,0,0.29698932,9722 -238160,COc1ccc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1,0,0.3044006,9342 -238172,CCOP(=O)(Cc1ccccc1)OCC,0,0.2312008,13590 -238182,COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCCC(N)=O)[n+]([O-])c2c1,0,0.31859732,8663 -238188,CCCNC(=O)c1onc(CS(=O)(=O)c2cccc(OC)c2)c1C(=O)NCCC,0,0.15710036,18913 -238194,CS(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N,0,0.8574734,127 -238212,Cc1ccnc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.23306572,13463 -238245,CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1,0,0.08022492,23084 -238254,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCS(=O)(=O)C1,0,0.052844703,23639 -238281,Cc1cccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.13565667,20390 -238291,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1,0,0.48570392,3354 -238300,Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16152114,18600 -238303,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2cccc(Cl)c2)no1,0,0.08955766,22784 -238315,COc1ccc(NC(=O)CN(C)C(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.15289587,19241 -238338,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1F,0,0.36777067,6661 -238339,CC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c1,0,0.15648027,18969 -238347,COc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.22412255,14085 -238389,COc1cc(C(=O)NNC(=O)c2cccn2C)cc(OC)c1OC,0,0.4314466,4618 -238404,Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.26884225,11249 -238416,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCSc1ccc(F)cc1,0,0.22254515,14198 -238419,CN(Cc1ccc(F)cc1)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.13765675,20251 -238427,CC1CCCC(NC(=O)CCNC(=O)c2ccc(Cl)cc2)C1C,0,0.15658513,18955 -238429,Cc1nn(CC(=O)NC(=O)NC2CCCC(C)C2C)c(=O)c(C#N)c1C,0,0.14808273,19536 -238432,O=C(Nc1ccccc1N1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.14164725,19955 -238440,CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.13093886,20709 -238442,O=C1CC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN1Cc1ccccc1Cl,0,0.14616293,19660 -238444,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc2C)cc1,0,0.2147614,14732 -238449,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccnc3)c2)cc1F,0,0.38076356,6164 -238455,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(C)s1,0,0.35160294,7218 -238514,CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.050246645,23661 -238515,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc1,0,0.29478467,9833 -238516,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(Cl)c1,0,0.060869005,23539 -238519,CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnc(C)cn2)c2ccccc21,0,0.4859271,3348 -238525,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.47495803,3569 -238545,Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C,0,0.23417467,13393 -238550,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCC)c1C,0,0.25964704,11773 -238575,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cccs1,0,0.41042304,5192 -238580,COc1ccc(CC(=O)OCC(=O)NCCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1,0,0.111231096,21831 -238582,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.10190534,22262 -238583,Cc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12,0,0.122689515,21198 -238604,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.14590788,19679 -238631,Cc1cc(C)nc(SCC(=O)NC2CCCCC2C)n1,0,0.24038121,13015 -238638,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1,0,0.21096101,15003 -238639,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1,0,0.54977065,2224 -238640,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.19072187,16450 -238645,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.14126559,19991 -238646,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.27445632,10920 -238648,CC1CCN(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.052767802,23642 -238653,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1c[nH]c2ccccc12,0,0.33950055,7744 -238668,CN(CC(=O)Nc1ccccc1Cl)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.2325308,13501 -238673,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(Br)c5)CC4)c23)cc1,0,0.35435465,7119 -238679,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccco1,0,0.2512515,12306 -238688,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.30733675,9209 -238711,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.16901901,18019 -238719,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)NC1CCCCC1C,0,0.06872371,23369 -238741,N#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1,0,0.12729484,20925 -238786,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OCC,0,0.13335025,20540 -238798,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C(C)=O)cc2)cc1OCC,0,0.14750299,19574 -238802,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.45069164,4111 -238804,COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1,0,0.506067,2946 -238805,COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.12011738,21340 -238806,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.19113822,16404 -238808,COc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)c([N+](=O)[O-])cc1OC,0,0.16112502,18635 -238812,Cc1cc(C(=O)Cn2cnc3ccccc3c2=O)c(C)n1C1CC1,0,0.23352051,13433 -238839,Cc1ccccc1COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.15954933,18744 -238849,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1,0,0.14458871,19765 -238860,COc1ccc(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c(OC)c1,0,0.26950562,11215 -238883,COc1ccc2oc(C(=O)OCc3nnc(-c4ccccc4)o3)c(C)c2c1,0,0.41671187,5026 -238902,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1Cl,0,0.29295543,9921 -238907,COc1ccc(N2CCN(C(=O)CSc3nc(C)cs3)CC2)cc1,1,0.092665546,22657 -238922,COc1ccccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.12359523,21131 -238923,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)cc1C,0,0.20448175,15473 -238929,Cc1ccsc1C(=O)NNC(=O)COc1ccccc1Cl,0,0.26953506,11212 -238956,COc1ccc2oc(C(=O)NNC(=O)c3ccc(F)cc3)c(C)c2c1,0,0.4883702,3300 -238967,CCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O,0,0.25014445,12377 -238983,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.19521011,16091 -238986,CC1CCCCC1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19887435,15841 -239018,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O,0,0.39103884,5782 -239052,CCCOc1c(Br)cc(C(=O)OCC(=O)NC2CC2)cc1OC,0,0.18747848,16693 -239053,CCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.27705517,10783 -239060,Cc1ccc(SCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.10647501,22055 -239070,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.22494037,14038 -239071,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1,0,0.38121727,6146 -239074,COc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.27888694,10685 -239131,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08669202,22885 -239150,COc1ccc2oc(C(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.25304776,12187 -239166,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4C(F)(F)F)cc3c2C1,0,0.33694714,7857 -239169,CCCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nnc1C(CC)N(C)C,0,0.08357469,22981 -239173,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1C,0,0.30294502,9418 -239197,COc1cccc(CC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.117154025,21509 -239200,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.08604048,22910 -239215,Cc1cc(C)c(OCC(=O)OCC(=O)NCC2CCCCC2)c(C)c1,0,0.09682897,22485 -239229,CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,0,0.38338327,6077 -239244,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CCC3)CC2)cc1,1,0.11103373,21841 -239274,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1ccco1,0,0.23337463,13442 -239297,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.260808,11703 -239311,CCOC(=O)C1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1,0,0.078183606,23151 -239330,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)nc2n1,0,0.23458612,13363 -239335,Cc1ccc(N2CC(C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1,0,0.118432716,21436 -239339,COc1ccccc1CNC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.27429885,10926 -239344,COc1ccccc1C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.17504802,17574 -239348,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])o1,0,0.13165379,20661 -239355,O=C(COc1ccc2c(c1)CCC2)Nc1ccccn1,0,0.18445401,16908 -239359,CCOCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1-c1ccncc1,0,0.2337266,13422 -239363,COc1cccc(CN(C)C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1OC,0,0.14690986,19610 -239365,CC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NC1CCCCC1C,0,0.24317306,12827 -239387,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1C,0,0.0786828,23125 -239393,N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.23816039,13146 -239394,Cc1cc(C)n2nc(C(=O)OCC(=O)NC(=O)c3ccccc3)nc2n1,0,0.215545,14682 -239396,COc1cccc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.23700865,13216 -239401,COc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.06255251,23504 -239407,CC(C)OCCCn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O,0,0.06482753,23460 -239414,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OC)c(OC)c2)NC(=O)NC1C,0,0.26389837,11555 -239428,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13964039,20089 -239464,COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.11916237,21393 -239467,CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.0560791,23598 -239471,Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCC1,0,0.09689707,22484 -239473,O=C(NN=C1CCCC1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.5812698,1825 -239474,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1,0,0.2607891,11706 -239515,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.23492885,13351 -239536,CCCCN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.090988584,22730 -239543,Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1C,0,0.31603637,8785 -239547,CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.049938716,23664 -239553,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Br)o1,0,0.067706026,23393 -239555,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1F,0,0.22918612,13732 -239556,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.09095148,22734 -239563,N#CC1(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCCCC1,0,0.3088234,9133 -239567,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.14547601,19706 -239569,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.2980477,9663 -239583,Cc1cc(Br)ccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.42897603,4681 -239598,COc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1,0,0.23079103,13620 -239601,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1=COCCO1,0,0.1666954,18198 -239610,O=C(CNC(=O)c1ccccc1F)NNC(=O)c1ccccc1O,0,0.36195937,6876 -239611,Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.48521924,3363 -239625,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14855255,19509 -239639,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccco1,0,0.3716384,6500 -239654,Cc1ccnc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1,0,0.6430455,1137 -239656,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccc(C)cc1,0,0.18110077,17133 -239658,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cnc(C)cn1)c1ccccc1,0,0.2999642,9571 -239659,COCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2094504,15117 -239660,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnccn2)c(=O)n(C)c1=O,0,0.18944947,16538 -239662,N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.12446613,21088 -239667,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.31544045,8816 -239678,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1,0,0.386191,5961 -239685,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14441015,19779 -239690,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.055387862,23608 -239693,COc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.25124198,12308 -239705,Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.17951325,17248 -239719,CC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.09338739,22615 -239724,O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.250667,12350 -239726,COc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.16171384,18583 -239750,O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCCc2ccccc21,0,0.16759808,18134 -239752,CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.12315102,21167 -239762,Cc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.17846169,17319 -239765,CCOC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1,0,0.107502155,22009 -239774,Cc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.29270393,9939 -239793,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12,0,0.23095106,13607 -239823,O=C(COC(=O)c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18781307,16667 -239860,COc1ccccc1OCCNC(=O)C(CCSC)NC(=O)c1ccccc1Cl,0,0.13639475,20351 -239863,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)[nH]c1=O,0,0.243058,12834 -239866,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccccc1,0,0.29587254,9774 -239879,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.45968053,3899 -239880,COc1ccccc1CNC(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.14360194,19836 -239890,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)cc1,0,0.3378463,7821 -239895,O=C(CC1OC(=O)c2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.24300608,12840 -239901,O=C(NNC(=O)c1ccccc1O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.7163002,652 -239908,CC(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.26842976,11275 -239909,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccccc1OC,0,0.1540362,19163 -239915,C/C=C/c1ccc(OCC(=O)OCC2=C(C(=O)OCC)C(C)NC(=O)N2)c(OC)c1,0,0.32467514,8381 -239916,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.057911247,23573 -239933,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1C,0,0.22522883,14012 -239938,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0,0.25901565,11807 -239943,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.3673031,6679 -239952,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.16479456,18337 -239971,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.1970461,15968 -239982,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0,0.14077598,20022 -239993,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0,0.16341685,18455 -240008,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17059664,17899 -240019,CC(C)CN(CC(C)C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.13920534,20133 -240027,Cc1c(NC(=O)CSc2nc(N)cc(N)n2)c(=O)n(-c2ccccc2)n1C,0,0.17343782,17672 -240051,O=C1COc2ccc(C(=O)COC(=O)c3nc(Cl)ccc3Cl)cc2N1,0,0.29407603,9868 -240052,NC(=O)c1ccsc1NC(=O)COC(=O)c1cnccn1,0,0.1204831,21317 -240058,CCOc1ccc2oc(C(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1,0,0.17524157,17560 -240083,COc1cc(-c2nnc(COC(=O)c3ccc(C)o3)o2)cc(OC)c1OC,0,0.2772924,10771 -240105,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.14682543,19618 -240120,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.22835383,13792 -240126,OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.45306212,4034 -240127,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(N)n1,0,0.15074617,19365 -240132,O=C(CNC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(F)c(F)c1,0,0.12496175,21055 -240136,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.5656278,2007 -240142,C=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1,0,0.30282182,9425 -240167,CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1,0,0.47750357,3517 -240168,O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccco1)c1ccco1,0,0.3588079,6976 -240174,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.09653677,22501 -240182,N#Cc1cccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.38073176,6166 -240185,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1F,0,0.47581407,3556 -240192,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccnc1,0,0.23682638,13229 -240216,NS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.20338078,15529 -240219,O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4F)C3C2=O)cc1,0,0.08857693,22824 -240242,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.15981057,18722 -240249,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.27450198,10916 -240253,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2O)CC1,0,0.37531105,6356 -240258,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.1027161,22232 -240260,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.3362243,7891 -240262,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.26747414,11331 -240266,Nc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.16231081,18537 -240270,COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1OC,1,0.63861364,1185 -240274,Cc1ccc(-c2cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c3ccccc3n2)cc1,0,0.69303423,790 -240281,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1,0,0.064746834,23462 -240303,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1,0.54437566,2310 -240318,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1cccc(Br)c1,0,0.31830436,8678 -240323,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1,0,0.18090491,17146 -240329,N#Cc1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc2c1CCC2,0,0.42306018,4846 -240332,CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3cccc(NC(C)=O)c3)CC2)c1,0,0.14959204,19448 -240335,Cc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccccc3)nc2n1,0,0.2141286,14769 -240342,CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1,0,0.6289098,1273 -240348,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3,0,0.30940327,9098 -240354,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1,0,0.18701008,16734 -240356,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1,0,0.088127,22841 -240361,O=C(Nc1ncccc1O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,1,0.21746644,14549 -240362,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14961216,19445 -240365,Cc1cc(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)n1-c1ccccc1,0,0.24055935,13002 -240367,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O,0,0.21233349,14896 -240372,CCCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.05860845,23567 -240381,COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1,0,0.23652135,13250 -240399,C=CCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.15768197,18868 -240409,Nc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.2184456,14480 -240421,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.61687636,1403 -240427,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.401142,5458 -240434,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(OC)c1,0,0.36940673,6606 -240437,O=C(NNC(=O)c1cc(Br)c(Br)s1)c1ccncc1,0,0.29441342,9854 -240459,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],0,0.12762678,20910 -240487,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.052891467,23637 -240492,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.03427135,23746 -240508,CC1CCCCN1C(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.18659784,16756 -240535,Cc1ccc(NC(=O)c2ccccc2)cc1C,0,0.28148094,10565 -240547,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1,0,0.26993033,11198 -240553,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.21204197,14912 -240581,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCC(=O)O)nn1,0,0.08908294,22800 -240582,Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.08544372,22928 -240591,CC[C@H](C)Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.05955164,23554 -240599,CCOP(=O)(OCC)OCC,0,0.3459943,7434 -240600,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0,0.54515696,2302 -240603,Nc1ncc([N+](=O)[O-])s1,0,0.41957086,4944 -240609,C=CC(C)(O)CCC=C(C)C,0,0.4996018,3067 -240626,CCOC(=O)C(C)C(C)=O,0,0.21634391,14619 -240643,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1,0,0.5217582,2663 -240644,COc1ccc(C2=NCCn3nc4cc(OC)ccc4c32)cc1,0,0.31722492,8726 -240653,COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c1,0,0.25465468,12080 -240656,CCOCCn1[nH]c2ccccc2c1=O,0,0.27601495,10835 -240675,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.4490663,4159 -240681,C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8205172,215 -240714,C[C@H]1CN=C(Nc2ccccc2)N1CCc1cccc(F)c1,0,0.21651635,14607 -240716,CCC(C)CCN1C(N(C)C)=NC[C@@H]1CC(C)C,0,0.304935,9314 -240753,Fc1cccc(CCN2CCN=C2Nc2ccccc2)c1,0,0.23874344,13111 -240765,CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,0,0.15169388,19317 -240774,OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,0,0.5682611,1980 -240775,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.5789809,1864 -240804,COc1c2ccoc2nc2c(OC)c(OC[C@@H](O)C(C)(C)O)ccc12,0,0.4979284,3106 -240810,CN1CC[C@]23c4ccccc4N[C@H]1[C@]21CCN(C)[C@H]3Nc2ccccc21,0,0.40104505,5462 -240829,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.14179426,19949 -240836,CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12,0,0.47380796,3594 -240850,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1,0,0.8589588,120 -240884,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.14172293,19953 -240888,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20871703,15162 -240899,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.07763179,23165 -240903,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.19418412,16172 -240910,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.10499413,22143 -240913,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.13644756,20349 -240917,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.13124445,20687 -240923,CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.19072382,16448 -241003,CCCCCCCN1CCN=C1N(C)C,0,0.36786482,6653 -241013,COC(=O)Nc1nc2ccc(SC(C)C)cc2[nH]1,1,0.6386569,1184 -241053,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.17836696,17330 -241090,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,1,0.7530614,457 -241095,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.10473851,22154 -241099,Cc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20393102,15501 -241108,Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.26423672,11529 -241111,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1,0,0.28632462,10294 -241116,O=C(COC(=O)CC1CCCC1)Nc1cccc(F)c1,0,0.10486388,22149 -241131,O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(N2CCCCC2)cc1,0,0.14698222,19603 -241133,CCC1CCCCN1C(=O)COC(=O)c1ccc(Br)o1,0,0.057394627,23579 -241136,COc1ccc(CC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1OC,0,0.15974844,18726 -241141,COc1ccccc1Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.21485412,14723 -241151,CCN(C(=O)COC(=O)c1cccnc1SC)C1CCCCC1,0,0.15050295,19384 -241156,CC1CCN(C(=O)COC(=O)C(C)N2C(=O)c3ccccc3C2=O)CC1,0,0.06353606,23483 -241195,N#Cc1ccc(OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1,0,0.17136145,17825 -241197,COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCOCC1,0,0.2505591,12358 -241199,Cc1sc2ncnc(SCC(=O)N3CCOCC3)c2c1C,0,0.21256107,14883 -241214,COc1cc(OC)c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.12832923,20861 -241221,O=C(COC(=O)c1ccc(O)cc1)c1ccc2c(c1)OCCO2,0,0.31834802,8673 -241224,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(F)cc2Br)n1,0,0.15999803,18711 -241231,COc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1OC,0,0.12722915,20928 -241234,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1S(N)(=O)=O,0,0.159407,18754 -241236,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC1C,0,0.17693593,17435 -241238,COc1ccc(C(CNC(=O)COc2ccccc2)N2CCCCC2)cc1,0,0.28563613,10339 -241240,CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)NCc1ccco1,0,0.09964627,22365 -241241,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(N)=O)CC1,0,0.15890329,18791 -241245,Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cccc1[N+](=O)[O-],0,0.13578226,20386 -241254,Cc1cc(C)cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.056224644,23594 -241291,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.119400114,21379 -241304,Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.05293871,23636 -241317,Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.09854156,22416 -241320,C=CCn1c(SCC(=O)N(C(C)CC)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.061609834,23525 -241323,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.15036903,19398 -241348,O=C(COc1ccccc1)Nc1nc(-c2cccnc2)cs1,0,0.19237381,16314 -241352,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl,0,0.23730676,13199 -241360,COc1ccc(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.1007152,22311 -241368,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.17036277,17920 -241375,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O,0,0.12379196,21121 -241376,COc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.24110837,12972 -241384,CC(C)Cn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.08849029,22830 -241388,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CC(C)CC(C)C2)cc1,0,0.15317386,19224 -241389,CC(NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.25481945,12072 -241390,Cc1nc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.1603614,18689 -241404,COc1ccc(CC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.18799634,16652 -241427,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.120535165,21311 -241430,O=C(C1CN(C(=O)c2cc3cc(Cl)ccc3o2)c2ccccc2O1)N1CCCCC1,0,0.44702765,4213 -241453,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1,0,0.15149641,19328 -241460,O=C(CSc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15950811,18746 -241461,CC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1,0,0.06736926,23403 -241475,NC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)C1,0,0.16816878,18093 -241479,CC(=O)Nc1ccc(NC(=O)CCc2c(C)noc2C)cc1,0,0.15985528,18719 -241485,COc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1S(N)(=O)=O,0,0.2049268,15435 -241543,COc1ccc(CCNC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.08112403,23054 -241578,COc1ccc(CC(=O)OCC(=O)N2CCc3ccccc32)cc1OC,0,0.13723233,20288 -241583,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1F,0,0.16132654,18622 -241584,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1,0,0.19709438,15965 -241591,Cc1ccc(C(=O)N[C@H](C(=O)NC2CCCCCCC2)C(C)C)cc1,0,0.15799975,18846 -241592,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Br,0,0.14462899,19763 -241596,COC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.08469913,22942 -241599,O=C1CCC(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)=NN1,0,0.19353431,16218 -241600,CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc2c1,0,0.35627216,7054 -241605,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(C)noc1C,0,0.40148303,5450 -241607,O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CCCCCC1,0,0.17330988,17682 -241628,N#Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.12654288,20973 -241640,COc1cccc(NC(=O)CN(C)C(C)C(=O)N2CCCC2)c1,0,0.15929332,18759 -241643,COc1cccc(NC(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)c1,0,0.48963547,3263 -241654,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.16518863,18314 -241657,COc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13820606,20204 -241666,O=C(CNC(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.15483809,19097 -241668,O=C(CN1CCN(Cc2ccccc2)CC1)NNC(=O)c1ccccc1,0,0.2438768,12790 -241670,CSc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.24514852,12705 -241697,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(C)C(=O)Nc1ccc(F)cc1,0,0.12079105,21299 -241705,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc([N+](=O)[O-])o2)n1,0,0.33484802,7952 -241723,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2c1C,0,0.5520931,2177 -241740,CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCC1,0,0.062521204,23505 -241742,CCc1sc(C(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1C,0,0.19828951,15882 -241757,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.1536869,19191 -241781,CCCC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.1274189,20920 -241791,COc1cccc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.24067722,12996 -241802,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.11886048,21415 -241807,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.15592314,19011 -241823,COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.15700069,18919 -241833,CN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11192148,21809 -241848,CCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.20321488,15549 -241850,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.10347809,22205 -241873,O=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1,0,0.15276891,19255 -241880,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.2637761,11562 -241892,O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2N1,0,0.08275343,23003 -241906,O=C(Nc1ccc2c(c1)OCO2)c1ccccn1,0,0.29988465,9574 -241910,Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.3837427,6058 -241912,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.27302572,11031 -241919,Cc1cccc(C)c1NC(=O)CNC(=O)CCNC(=O)c1ccco1,0,0.1447777,19754 -241924,CCOCc1c(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)oc2ccccc12,0,0.54115427,2370 -241945,CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C1CCS(=O)(=O)C1,0,0.16091935,18651 -241953,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1ccccc1OC(F)F,0,0.14910425,19475 -241956,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCC(C)c3ccccc3)C2=O)cc1,0,0.23406017,13398 -241958,CCOc1ncccc1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.15767941,18869 -241960,COc1ccc(OC)c(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.10327583,22211 -241990,COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1,0,0.19860812,15856 -242031,COc1ccccc1OCC(=O)Nc1ncc(C)s1,0,0.2265651,13918 -242037,CCOc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.2765956,10807 -242042,COc1cc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc(OC)c1OC,0,0.6613698,1005 -242044,Cc1cc(C)cc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.09478091,22559 -242045,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O,0,0.035499472,23745 -242085,O=C(CCC(=O)NNC(=O)c1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.21103603,14998 -242092,CC(C(=O)Nc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12659435,20972 -242111,O=C(CSc1nnnn1-c1ccccc1)NCC1(N2CCOCC2)CCCCC1,0,0.13092631,20710 -242120,O=C(CSc1nnnn1-c1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.13997413,20073 -242122,CN(Cc1ccccc1F)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.11341457,21716 -242129,COc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.48954555,3265 -242130,NC(=O)C1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.067483485,23399 -242138,CCC(CC)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.101638615,22268 -242156,Cc1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.27475786,10905 -242164,Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCC2(N3CCCCC3)CCCCC2)CC1,0,0.05767714,23574 -242169,COc1ccccc1OCCNC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.14320976,19864 -242188,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.17560686,17532 -242191,NC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1,0,0.099233426,22385 -242192,CCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC(CC)C3)c(=O)[nH]c1=O,0,0.25324568,12176 -242200,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.1916587,16368 -242207,CN(Cc1ccccc1F)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.12636961,20985 -242221,Cc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.08230212,23019 -242230,COc1ccc(CNC(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11426888,21670 -242282,N#Cc1ccc(COC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,0,0.1223381,21215 -242285,O=C(OCC(=O)N1CCCCC1)c1c[nH]c2ccccc12,0,0.118544444,21430 -242326,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1cccnc1,0,0.10726848,22017 -242331,CCN(c1ccccc1)S(=O)(=O)c1c(C)noc1C,0,0.29624104,9750 -242332,Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCOCC2)c1,0,0.090382084,22757 -242335,COc1ccccc1C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)N1CCCC1,0,0.22848275,13788 -242338,CC(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.15965363,18733 -242341,Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1,0,0.28915212,10144 -242359,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.15696721,18920 -242372,Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1N1CCOCC1,0,0.08555708,22926 -242375,O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.25085828,12340 -242388,CC(Oc1ccccc1)C(=O)NC1CCSc2ccccc21,0,0.19469199,16129 -242401,Cc1cc(OCC(=O)OCC(=O)N(C)Cc2ccccc2C)ccc1Cl,0,0.17593004,17510 -242418,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.14428526,19788 -242428,CCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.1870268,16733 -242445,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)o1,0,0.21105863,14996 -242460,O=C(NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1,0,0.14178002,19950 -242472,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2sccc2C(N)=O)CC1,0,0.15913108,18772 -242479,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1,0,0.2724021,11059 -242503,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.33296332,8042 -242523,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2cccs2)c1C,0,0.26007196,11741 -242527,COc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.5413474,2365 -242537,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1)c1ccccc1,0,0.18961285,16532 -242561,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.43762043,4450 -242578,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.11404562,21684 -242580,Cc1cccc(C(=O)OCC(=O)N(C)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-],0,0.33084953,8123 -242584,O=C(COC(=O)c1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2,0,0.2321282,13527 -242596,Cc1ccc(C)c(NC(=O)COC(=O)CCNC(=O)c2ccco2)c1,0,0.0907827,22743 -242600,Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)no1,0,0.13036898,20745 -242611,Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(Cl)c1,0,0.2926454,9946 -242644,Cc1ccccc1OCC(=O)NNC(=O)c1ccoc1C,0,0.23857114,13123 -242650,CC(C)CCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1949109,16116 -242665,Nc1nc(N)nc(-c2cccc(Cl)c2Cl)n1,0,0.55306697,2161 -242686,COC(=O)Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.18807657,16642 -242691,O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1,0,0.10495032,22145 -242693,Cc1c(C(=O)OCC(=O)N(C)Cc2ccccc2)oc2ccccc12,0,0.3002562,9555 -242727,COc1cccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)c1OC,0,0.061720006,23522 -242728,COc1cc(OC)cc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)c1,1,0.22822331,13805 -242745,Cc1c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)cccc1[N+](=O)[O-],0,0.45910737,3912 -242767,Cc1c(C(=O)NNC(=O)c2ccncc2)oc2ccccc12,0,0.33657455,7871 -242777,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(O)c(OC)c2)NC(=O)NC1C,0,0.26755977,11322 -242785,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)sc1C,0,0.38560763,5979 -242788,Cc1noc(C)c1C(=O)Nc1ccccc1N1CCCC1,0,0.3129115,8937 -242803,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.23043866,13646 -242811,O=C(NNC(=O)c1ccccc1Cl)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.39235222,5743 -242815,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,1,0.19723523,15954 -242825,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCC(C)CC3)c2)CC1,0,0.29308635,9912 -242857,O=C(OCC(=O)c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.14831239,19525 -242859,COc1cc(OC)cc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.20617014,15336 -242862,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2ccc(F)cc2)CC1,0,0.12377521,21123 -242870,CCCCN(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07745644,23168 -242884,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1,0,0.17960542,17240 -242891,NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1,0,0.04841484,23677 -242903,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.18454845,16901 -242907,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.105724126,22096 -242908,CN(CC(=O)NNC(=O)CNC(=O)c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.18641888,16770 -242922,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.46046117,3875 -242928,CC(C)COc1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1,0,0.29506755,9821 -242933,COCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12961863,20777 -242944,COc1ccccc1C(CNC(=O)CNC(=O)c1ccc(C)c(C)c1)N1CCCC1,0,0.16663611,18201 -242973,CC1(c2nnc(-c3ccccc3)o2)CC(c2cccnc2)=NO1,0,0.25957328,11774 -242977,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.21183743,14927 -243012,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1,0,0.114789814,21646 -243015,COc1ccccc1OCCNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.1564113,18976 -243025,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C(C)=O)CC1,0,0.119102225,21398 -243040,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCCCC2)cc1,0,0.13984153,20079 -243042,CSCCC(NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C,0,0.12768991,20907 -243045,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.37014434,6571 -243059,NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.13922426,20131 -243070,Cc1ccc(C)c(OCC(=O)NNC(=O)C2CCC2)c1,0,0.08905136,22803 -243071,COc1ccc(C(=O)Nc2ccncc2)cc1S(=O)(=O)N1CCOCC1,0,0.18716894,16719 -243085,CCC(C)c1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.10824684,21984 -243099,Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3Cl)nc2n1,0,0.2644862,11520 -243121,CCOc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.15626907,18984 -243126,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N(C)C,0,0.30106914,9508 -243149,CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.06884061,23360 -243160,Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.11482401,21642 -243163,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.13805017,20216 -243190,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1OCC,0,0.38486502,6019 -243192,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC(=O)c1ccccc1,0,0.14514858,19728 -243198,O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2,0,0.5388173,2408 -243202,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1Cl,0,0.22912192,13735 -243207,CCN(CC(=O)NCc1cccs1)C(=O)COc1cccc(C(F)(F)F)c1,0,0.14651275,19638 -243217,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4O)CC3)ccc2Cl)cc1,0,0.39291295,5726 -243225,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.16990465,17952 -243231,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14699993,19601 -243236,COc1cccc(NC(=O)CN(C)C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.2122604,14902 -243245,CCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.18293992,17013 -243257,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.38569042,5975 -243266,CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07245986,23279 -243270,CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.08608856,22907 -243283,COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.25513965,12048 -243308,COCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.3442481,7528 -243313,CCCCN(C(=O)CC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08701349,22875 -243320,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ncc(Cl)cc1Cl,0,0.24728455,12565 -243335,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16731842,18163 -243337,COc1ccccc1C(=O)COC(=O)c1cccc(-n2cnnn2)c1,0,0.1525074,19270 -243343,CCCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06739614,23402 -243353,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1F,0,0.14292787,19881 -243354,CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10896815,21941 -243358,COc1ccc(CCN2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1OC,0,0.28460038,10402 -243376,CCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22131997,14272 -243391,COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.26413065,11535 -243393,COc1cccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)c1,0,0.25637943,11980 -243402,COCCN(C(=O)COC(=O)CCOc1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13793592,20227 -243419,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)NC(=O)NC1C,0,0.20895045,15149 -243425,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1S(=O)(=O)N(C)C,0,0.25020686,12371 -243437,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.36305594,6828 -243458,CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.17438072,17618 -243469,COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1,0,0.24784054,12523 -243474,O=S(=O)(NCCC1=CCCCC1)c1ccccc1Br,0,0.15026511,19405 -243486,Cc1ccc(S(=O)(=O)CCC(=O)OCCOc2cccc(Br)c2)cc1,0,0.2274804,13851 -243489,CCOc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.10035898,22327 -243490,CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.14641564,19645 -243497,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccccc3)C2=O)cc1,0,0.26266107,11612 -243498,Cc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccccc2)cc1,0,0.1308159,20718 -243504,COCCN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15658239,18956 -243521,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1c(C)nc2ccccc2c1C,0,0.47227898,3630 -243532,CC(C)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.26555902,11452 -243549,Cc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.08052081,23075 -243554,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.3077894,9186 -243559,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.17210399,17765 -243561,CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1,0,0.19323029,16243 -243577,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C1=O,0,0.15208952,19293 -243588,CCOC(=O)C1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.15565479,19032 -243589,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl,0,0.07234067,23282 -243616,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)CC2)c(C)c1,0,0.15541498,19059 -243618,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)COc2ccc(Nc3ccccc3)cc2)cc1,0,0.22878109,13759 -243623,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.22301634,14168 -243633,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12,0,0.08095718,23056 -243634,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.20198964,15649 -243635,O=C(NCC(=O)N1CCCCCCC1)c1ccccc1Cl,0,0.071383126,23303 -243655,Cc1sc2nc(CSCC(=O)Nc3ccc(Cl)cc3F)[nH]c(=O)c2c1C,0,0.21878429,14446 -243663,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1,0,0.06725719,23407 -243693,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.2769148,10793 -243697,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.38848507,5891 -243700,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.07666361,23190 -243719,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1,0,0.28380156,10449 -243728,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.09413291,22582 -243729,O=C(NNC(=O)c1cc(F)c(F)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.32775205,8246 -243730,O=C(CNC(=O)c1cc(Cl)nc2ccccc12)Nc1ccccc1Br,0,0.32765737,8250 -243738,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(C)cc1,0,0.5371909,2433 -243742,O=C(NCc1cccs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.43508953,4513 -243759,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.34474662,7494 -243762,COc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.13324147,20551 -243773,CC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CC1,0,0.19094414,16422 -243783,CSc1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,0,0.13050947,20733 -243784,CCN(C(=O)CSc1nc2ccccc2n1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06698577,23414 -243791,COc1ccccc1OCC(=O)NNC(=O)CSC(=S)N1CCCC1,0,0.13821593,20203 -243797,Cc1cccc(C(=O)NCC(=O)N2CCCCCCC2)c1,0,0.072413035,23280 -243808,O=C(CCSc1ccc(F)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.18054284,17174 -243816,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.12599275,21001 -243819,O=C(CCC(=O)N1CCOCC1)NCCc1ccccc1,0,0.04367413,23707 -243837,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.1279368,20886 -243850,CCN(C(=O)CSc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.062409516,23508 -243859,CCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11274574,21755 -243876,COc1ccccc1OCC(=O)NC1CCSc2ccccc21,0,0.15764993,18871 -243885,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)c(C)c1,0,0.10028642,22332 -243890,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1cccs1,0,0.1719532,17779 -243894,CCN(C(=O)COC(=O)/C=C/c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27284804,11042 -243905,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2O)CC1,0,0.14035958,20053 -243913,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.25125784,12305 -243921,Cc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.1194921,21370 -243923,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.26197687,11647 -243930,Cc1cccc(C)c1NC(=O)CNC(=O)C1COc2ccccc2O1,0,0.2411324,12970 -243935,CCN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14041273,20050 -243936,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c(C)c1,0,0.048323184,23678 -243943,CCN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.060803242,23540 -243948,Cc1cc(C)c(OCC(=O)OC(C)C(=O)NCc2ccccc2)c(C)c1,0,0.10425625,22173 -243949,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2ccccc2O)CC1,0,0.16619399,18239 -243950,Cc1ccc(CSc2nnc(NC(=O)C3=COCCO3)s2)cc1,0,0.330728,8129 -243952,O=C(Nc1ccncc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.19030435,16481 -243961,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.16040975,18686 -243976,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2941138,9867 -243983,Cc1cc(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.4747081,3577 -244008,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.18547358,16834 -244019,CCOc1ccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc1OCC,0,0.0798381,23095 -244023,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.18553919,16827 -244052,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(=O)[nH]c1=O,0,0.1497052,19439 -244055,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.12996906,20755 -244063,CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CCCC1,0,0.12745398,20916 -244072,COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1OC,0,0.11155964,21817 -244079,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)N2CCOCC2)cc1,0,0.2439058,12786 -244135,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.07990524,23093 -244138,CC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.18372604,16959 -244143,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccc(Cl)cc4)CC3)c2c1C,0,0.19046462,16465 -244150,CCN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07946789,23099 -244161,O=C(COC(=O)Cc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13272753,20591 -244162,CCOc1ccc(OCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.10262552,22238 -244163,O=C(CNC(=O)c1ccc(Br)o1)NCC1CCCCC1,0,0.1506423,19372 -244164,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.13530548,20415 -244172,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.063151635,23490 -244188,CCN(C(=O)COC(=O)c1cc2c(s1)CCC(C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11445578,21663 -244210,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1OCC,0,0.09411995,22583 -244229,COc1cc(C(=O)Nc2cccc(C)n2)ccc1OCC(=O)N1CCOCC1,0,0.09133401,22706 -244230,Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.19765592,15930 -244237,Cn1cccc1C(=O)NCc1ccccn1,0,0.19146635,16382 -244254,COc1ccc(N2CCN(C(=O)COC(=O)COc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.16182226,18571 -244268,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.31560093,8806 -244277,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c2)c1,0,0.32264635,8469 -244280,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)cc1,0,0.32610613,8322 -244302,CCOc1ncccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.23309936,13459 -244325,O=C(COC(=O)C1CC1)Nc1ccc(Cl)cc1Cl,0,0.13842265,20189 -244334,COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1,0,0.61784256,1391 -244340,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1363179,20355 -244344,COc1ccccc1C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.17154123,17813 -244358,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.33670545,7866 -244373,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCC2)c1,0,0.21923971,14418 -244384,CC(C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.13737229,20275 -244405,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccco1,0,0.18754925,16686 -244409,CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.09723862,22471 -244418,O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2611381,11683 -244425,CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCS(=O)(=O)C1,0,0.1945992,16135 -244434,CCOc1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1,0,0.15161546,19322 -244436,O=C(CSc1nnnn1C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08605004,22909 -244443,O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.23220775,13521 -244453,CCOc1ccc(CCNC(=O)COC(=O)c2oc3ccccc3c2COC)cc1OCC,0,0.3107279,9043 -244480,Cc1cc(C(=O)COC(=O)c2ccc(F)cc2F)c(C)n1C1CC1,0,0.20332171,15537 -244481,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.20478289,15449 -244489,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)c1,0,0.11939703,21380 -244493,CC1CCCCC1NC(=O)CSc1nnc(-c2ccco2)n1C,0,0.13562107,20394 -244508,Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1,0,0.1468537,19615 -244509,COc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(OC)c1,0,0.17235057,17756 -244511,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.14455931,19770 -244528,Cc1ccc(-n2nnnc2SCC(=O)N2CCNC2=O)cc1C,0,0.083543286,22982 -244533,Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)NC5CC5)CC4)[nH]c(=O)c23)cc1,0,0.2846538,10399 -244538,COc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)cs2)cc1,0,0.27945435,10666 -244552,CCc1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.15516469,19076 -244556,N#Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.083716884,22976 -244562,COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2cc3ccccc3[nH]2)c1,0,0.28287044,10495 -244566,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)N1C(C)CCCC1C,0,0.16734484,18160 -244570,COC(=O)c1ccc(CNC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1,0,0.15946501,18749 -244581,Cc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)c(C)c1,0,0.24400151,12778 -244582,CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCC2)c(F)c1,0,0.11836432,21441 -244597,CC1Cc2ccccc2N1CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22982095,13694 -244599,O=C(NCCOc1ccccc1F)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15488523,19095 -244601,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccc(C=O)cc1,0,0.29219618,9977 -244619,CCc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1OC,0,0.22632132,13936 -244620,CCCc1sc(C(=O)Nc2nnc(C3CC3)s2)cc1CC,0,0.3280693,8233 -244631,CCc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.30533397,9295 -244640,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(N)cc(N)n1,0,0.21388724,14789 -244649,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CC1C,0,0.06914662,23355 -244657,CCc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.26394784,11554 -244662,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.25523645,12040 -244663,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.30009475,9564 -244665,COc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.43938535,4402 -244668,Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)no1,0,0.12553652,21030 -244680,COc1ccc(CNC(=O)CSC(=S)N2CCCC2)cc1,0,0.20166323,15669 -244718,CC(OC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1,0,0.08711476,22869 -244741,Cc1cccc(OCC(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.30542013,9293 -244743,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1,0,0.14515509,19727 -244746,COC(=O)c1ccc(C)c(NC(=O)CSc2nnc3ccccn23)c1,0,0.14627545,19650 -244747,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.5288593,2553 -244755,Cc1ccc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.24505325,12713 -244775,COCCn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.110117994,21893 -244781,Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.58011675,1843 -244789,O=S(=O)(c1ccccc1F)N1CCN(CCOc2ccccc2)CC1,0,0.14381632,19815 -244790,COc1ccc(NC(=O)CN(C)CC(=O)NC2CCC(C)CC2)cc1,0,0.16970606,17969 -244814,CC(CCc1ccccc1)NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.16682222,18189 -244823,Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C,0,0.122053154,21229 -244825,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1,0,0.39099103,5785 -244827,COc1ccc(OC)c(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1,0,0.5278881,2564 -244833,COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC#N,0,0.33631575,7886 -244849,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.07693663,23181 -244851,Cc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.4064229,5296 -244868,COc1cccc(N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)c1,0,0.3938502,5697 -244879,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O,0,0.23883474,13107 -244890,O=C(COc1cccc(F)c1)Nc1nc(-c2cccnc2)cs1,0,0.21952939,14393 -244898,O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)cc1,0,0.5249377,2610 -244903,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.30340317,9392 -244915,CC(C)CCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35339066,7148 -244929,O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NCCc1cccs1,0,0.08284099,23001 -244949,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.089451864,22787 -244955,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O,0,0.11585481,21576 -244976,C=CCNc1nc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cs1,0,0.15400104,19166 -244983,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.18590473,16803 -244991,Cc1cccc(OCC(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.24319515,12825 -244993,CNS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1,0,0.053097054,23634 -245000,O=C(NNC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.36189255,6879 -245015,COc1ccc(C(=O)C(C)OC(=O)c2nc3nccc(C)n3n2)cc1,0,0.365984,6725 -245022,CCC(=O)c1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.21422385,14764 -245039,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCCC1,0,0.2659253,11428 -245045,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.27513325,10878 -245054,CC(CNC(=O)COC(=O)c1ccco1)c1ccccc1,0,0.0889731,22811 -245057,CCc1ccccc1Nc1nc(N)nc(COC(=O)C2=COCCO2)n1,0,0.38964942,5841 -245076,COc1ccc(C(=O)N2CCNC(=O)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.2238334,14108 -245102,O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.76880103,392 -245116,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)c1,0,0.15814944,18838 -245121,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)c1,0,0.14873269,19493 -245124,CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc1C,0,0.30686578,9223 -245147,Cc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2ccc(Cl)cc12,0,0.2935628,9893 -245149,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCOCC3)c2n1,0,0.1587651,18797 -245150,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(Cl)cn1,0,0.20303185,15560 -245152,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCOCC1,0,0.10130255,22283 -245159,CCc1sc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1C,0,0.16506162,18319 -245162,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(Cl)cc1,0,0.24164262,12932 -245166,CN(CC(=O)NC(=O)NCc1ccccc1)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20858893,15170 -245176,CC(NC(=O)CSc1nnc2n1CCCCC2)c1ccccc1Cl,0,0.054082178,23623 -245184,O=C(Cc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.21070315,15027 -245191,CNc1snc(C)c1C(=O)OCC(=O)c1cc(F)ccc1OC,0,0.26439965,11524 -245209,COc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.1580812,18844 -245215,CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.10207208,22254 -245233,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.0807832,23062 -245258,CCc1cc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)sc1C,0,0.20411354,15492 -245260,Cc1cc(C)c(NC(=O)CSCc2c(C)noc2C)c(Cl)c1,0,0.2013687,15694 -245265,CC(c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)NC2CC2)CC1,0,0.27530387,10871 -245302,OC[C@@H](O)[C@@H](O)CO,0,0.30467314,9330 -245303,CN(C)N=Nc1nc[nH]c1C(N)=O,0,0.44250828,4316 -245308,O=C(O)c1cccnc1C(=O)O,0,0.09048887,22754 -245316,CCOc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4cccc(C(C)=O)c4)C3=O)CC2)cc1,0,0.11710105,21511 -245346,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC2CCOC2=O)ccc1C,0,0.17768,17386 -245355,CC(c1ccccc1)N(C)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.08042992,23079 -245367,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1,0,0.16263817,18508 -245374,O=C(COc1ccc(-n2cnnn2)cc1)Nc1cc(Cl)cc(Cl)c1,0,0.24384627,12796 -245390,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(c3ncccn3)CC1)C2=O,0,0.10197329,22261 -245402,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.19557571,16063 -245414,CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN=C1NS(=O)(=O)c2ccccc21,0,0.17306483,17696 -245417,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C)cc1,0,0.21386932,14790 -245422,O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)N1CCNC1=O,0,0.13444173,20478 -245423,CC(C)CN(C(=O)Cn1ccccc1=O)C1CCS(=O)(=O)C1,0,0.14372241,19823 -245425,COc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.14208081,19930 -245438,CC1CCN(C(=O)COC(=O)c2c[nH]c3ccccc23)CC1,0,0.11374513,21700 -245459,CCC(C)N(C(=O)CSc1nc(C)c(C)c(C)c1C#N)C1CCS(=O)(=O)C1,0,0.27396128,10951 -245469,CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.21729079,14558 -245473,CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.22310187,14159 -245475,CCOCc1c(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)oc2ccccc12,0,0.40104777,5461 -245481,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.17262828,17731 -245482,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1,0,0.37843466,6244 -245501,COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.10616703,22075 -245506,CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Cl)CC1,0,0.19358848,16211 -245508,COc1ccccc1C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)C,0,0.18938541,16544 -245509,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Br)o1,0,0.08348101,22984 -245517,Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)c1C,0,0.28574857,10329 -245547,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)CC1,0,0.085675865,22922 -245567,CCOc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCC1,0,0.118544616,21429 -245585,CC(NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccco1,0,0.26036125,11729 -245586,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1,0,0.18721454,16714 -245587,O=C(c1cnn(C(=O)c2ccccc2F)c1)c1ccccc1O,0,0.5078977,2908 -245591,O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1,0,0.45357242,4018 -245600,CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.123975985,21115 -245606,CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc(C3CC3)nc21,0,0.23057249,13638 -245626,Cc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)s1,0,0.21086612,15009 -245629,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20216185,15631 -245630,Cc1ccc(NC(=O)CN(C)C(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.23669492,13238 -245639,O=C(OCC(=O)N1CCCC1)c1c[nH]c2ccccc12,0,0.118544444,21431 -245644,CC(Sc1nnnn1-c1cccc(F)c1)C(=O)NC1CCCC1,0,0.11638903,21546 -245649,CCc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)cc1,0,0.22453654,14059 -245663,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.23118831,13592 -245674,Cc1c(NC(=O)c2cccc(NC(=O)Cc3c(F)cccc3Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.21365961,14809 -245679,CCN(C(=O)CSc1nnc(-c2ccco2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08270766,23004 -245688,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCC1,0,0.14104232,20006 -245695,CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2Cc3ccccc3CC2C(N)=O)c1,0,0.092455156,22663 -245701,CCc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.18031764,17194 -245702,O=C(NCCc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.20211573,15636 -245723,Cc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(C)c1,0,0.24385685,12794 -245749,CC(=O)c1cccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.18139026,17119 -245753,CC(=O)Nc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)ccc1O,0,0.13153704,20667 -245755,Cn1cccc1C(=O)OCc1cc(-c2ccco2)on1,0,0.20524211,15409 -245769,CCOc1ccc(OCCCC(=O)ON=C(N)c2ccccc2Cl)cc1,0,0.2677528,11311 -245773,COc1ccc(C(CNC(=O)CCC(=O)c2ccc(C)s2)N2CCOCC2)cc1,0,0.16252501,18522 -245804,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1,0,0.092646144,22658 -245807,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.14854512,19510 -245848,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCc2ccccc21,0,0.16778725,18122 -245851,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.31397262,8889 -245855,COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N(C)C,0,0.21418804,14766 -245872,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(=O)n(C)n2)c1,0,0.32132518,8528 -245897,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.1852486,16856 -245902,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCCCC2)cc1,0,0.19069947,16451 -245903,O=C(COC(=O)CC1CCCC1)Nc1ccc(Cl)cn1,0,0.16464551,18351 -245926,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC1CCCC1,0,0.22299199,14170 -245934,Cn1nc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2c1=O,0,0.20353396,15520 -245937,O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCCCC1,0,0.12616935,20991 -245953,O=C(NCCc1ccc(F)cc1)c1ccc2nccnc2c1,0,0.26226896,11635 -245955,O=C(NC1CCCCC1)c1cccc(N2C(=O)CCC2=O)c1,0,0.106295876,22066 -245959,COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NC(C)c2ccccn2)cc1,0,0.24514194,12706 -245981,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.08250715,23012 -245990,O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12,0,0.8377487,178 -246002,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.1510308,19352 -246033,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.09463016,22566 -246038,CCCn1c(SCC(=O)N2c3ccccc3CC2C)n[nH]c1=O,0,0.12177245,21248 -246069,O=C(COC(=O)CCC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12245036,21211 -246070,C/C(=N\NC(=O)c1ccccc1OCCOc1ccccc1)c1ccccc1F,0,0.5236699,2627 -246085,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(F)cc1)C2=O,0,0.1484316,19515 -246101,Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)s1,0,0.4040172,5378 -246123,COc1cccc(Nc2nc(Nc3ccc(Cl)c(C(=O)O)c3)nc(C)c2[N+](=O)[O-])c1,0,0.2862913,10298 -246145,Cc1cc(C)c(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c(C)c1,0,0.5511606,2195 -246161,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C,0,0.15561184,19037 -246169,O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1,0,0.154987,19088 -246173,Cc1cccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C,0,0.27567163,10855 -246174,COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1,0,0.063881464,23475 -246190,COc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.21439192,14756 -246203,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.23147558,13578 -246205,O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,0,0.17419714,17632 -246216,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(O)cc2)CC1,0,0.25196996,12257 -246219,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.18758938,16682 -246226,CC(C)Cn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.29780623,9674 -246250,Cn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccco1,0,0.124892354,21062 -246275,Cc1ccccc1CSc1nc2ccccc2c(=O)n1C,0,0.27313626,11022 -246294,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.14057517,20035 -246318,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)C3SC2)s1,0,0.06206028,23514 -246340,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.15519916,19072 -246341,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc2c(s1)CCCC2,0,0.27802062,10737 -246350,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2C)no1,0,0.1883688,16616 -246366,Cc1cc(C)c(NC(=O)Nc2ccccc2)c(C)n1,0,0.31678793,8758 -246367,CCC(=O)Nc1ccc(C(=O)COC(=O)Cc2ccsc2)cc1,0,0.1843322,16918 -246396,O=C(Nc1ccc(Br)cn1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.22155221,14259 -246411,N#CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCCC1,0,0.22218893,14219 -246432,COC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.2441849,12763 -246441,COc1cccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)c1,0,0.08903846,22805 -246488,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.22865272,13774 -246499,CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)o1,0,0.09068009,22746 -246500,CC(Sc1nnnn1C1CC1)C(=O)N1CC(=O)Nc2ccccc21,0,0.14949362,19454 -246513,CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.90497094,57 -246518,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncn[nH]3)CC2)cc1,0,0.06845856,23374 -246531,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.14983635,19431 -246537,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccs1)C2=O,0,0.097437836,22461 -246542,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2ccccc2OC)C1,0,0.15498096,19089 -246545,O=C(COC(=O)c1ccco1)NCC1CCCCC1,0,0.08046874,23078 -246549,O=C(CN1CCN(C(=O)c2cncn2-c2ccccc2)CC1)Nc1ccccc1Cl,0,0.2052781,15404 -246551,CC(Sc1ccccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.21943386,14403 -246552,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.19688223,15982 -246581,O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.065878086,23439 -246587,CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.20243756,15615 -246590,O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1,0,0.10387751,22190 -246593,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.3616421,6888 -246598,COc1ccc(CCN2CC(C(=O)N(C)Cc3cccnc3)CC2=O)cc1OC,0,0.11500495,21627 -246599,CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(OC(C)C)cc1)C2=O,0,0.10671254,22045 -246614,COc1ccc(CN(C)CC(=O)NC(=O)NC2CCCCC2)cc1,0,0.20735274,15249 -246618,N#Cc1cccc2cccc(S(=O)(=O)N3CCOCC3)c12,0,0.19277567,16283 -246624,CC1CCN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC1,0,0.137143,20296 -246625,O=C1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2N1,0,0.28917614,10141 -246628,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.14139266,19980 -246633,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.13446862,20475 -246635,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09128149,22712 -246637,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.13110952,20698 -246640,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.1671436,18175 -246644,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.30232725,9448 -246651,N#Cc1ccc(OCC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.20993571,15088 -246659,CC1CN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc43)cc2)CC(C)O1,0,0.29900217,9617 -246661,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.28099206,10584 -246664,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cccc(Cl)c1,0,0.16820073,18089 -246669,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.37152654,6509 -246677,O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22932042,13720 -246683,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.0672522,23408 -246691,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(C)CC(=O)Nc1ccccc1Br,0,0.23409383,13396 -246699,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12196339,21237 -246755,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NC1CCCCC1,0,0.16786607,18116 -246803,N#C/C=C/N1CCN(C(=O)c2ccco2)CC1,0,0.26937303,11225 -246806,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.15608314,19002 -246823,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC2CCS(=O)(=O)C2)n[nH]1,0,0.20078039,15736 -246824,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.11618888,21558 -246845,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.27350488,10994 -246853,CCOC(=O)Cc1csc(SCC(=O)NC2CCCC2)n1,0,0.0872448,22863 -246856,O=C(NCc1ccc(F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.275511,10864 -246860,Cc1cc(OCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1Cl,0,0.31649032,8765 -246879,CSc1ncccc1C(=O)OCC(=O)NC1CC1,0,0.09247532,22662 -246912,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.10612512,22078 -246913,Cc1c(NC(=O)COc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.23981681,13045 -246921,CCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.1522776,19281 -246938,CN(CCOc1ccccc1)C(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.16531047,18303 -246964,O=C(COC(=O)CC1CCCC1)Nc1ccccc1[N+](=O)[O-],0,0.12902884,20815 -246986,O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.11441726,21667 -246995,Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.11773378,21471 -247005,CCOc1ncccc1C(=O)OCC(=O)NC1CCCCCC1,0,0.12205022,21231 -247025,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(F)cc1,0,0.2080758,15200 -247026,CC(C)(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)N1CCOCC1,0,0.112245366,21785 -247030,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.21332435,14826 -247031,CCCOc1ccc(C=Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1,0,0.5077015,2914 -247032,O=C(COc1ncnc2ccc(Br)cc12)NC1CCCC1,0,0.2325864,13497 -247036,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1,0,0.21226172,14901 -247040,Cc1ccc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.19307284,16255 -247049,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccncc1,0,0.19159798,16372 -247058,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15207429,19295 -247071,CCOC(=O)C1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1,0,0.13793394,20228 -247077,O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14005955,20068 -247079,Cc1c(C(=O)N2CCN(Cc3cccs3)CC2)oc2ccccc12,0,0.32696804,8290 -247108,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3Cl)cc2)c1C,0,0.19583623,16047 -247110,CN(C(=O)COc1ncnc2sccc12)C1CCCCC1,0,0.11900828,21404 -247111,O=C(CN1C(=O)NC(c2ccc(F)cc2)C1=O)Nc1ccc2c(c1)OCCO2,0,0.1681629,18095 -247115,COc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCCCC1,0,0.19453788,16139 -247126,Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C,0,0.16232298,18534 -247128,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.27630785,10823 -247136,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3)c2)CC(C)O1,0,0.09311696,22632 -247137,O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCCN1C(=O)CSC1=O,0,0.08412162,22962 -247155,CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCCCC1,0,0.09881536,22398 -247157,Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1,0,0.06942487,23348 -247158,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccccc1F,0,0.18524778,16857 -247184,CC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccccc1,0,0.19701143,15972 -247207,COc1ccc(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.18541913,16844 -247218,CSCCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.21722871,14560 -247223,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCCc1ccccc1,0,0.15878446,18795 -247226,CCC(C)c1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.24803954,12512 -247230,Cn1nc(C(=O)Nc2ccccc2N2CCOCC2)ccc1=O,0,0.26202095,11646 -247235,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1OC(F)F,0,0.2185535,14469 -247252,CC(OC(=O)c1cnc(Cl)c(Cl)c1)C(=O)NCc1ccccc1,0,0.12233633,21216 -247269,CCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)NC3CC3)c2c1C,0,0.22307102,14162 -247273,CC(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.33981153,7727 -247288,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.14758566,19571 -247290,CC1CCCC(C)N1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.11271581,21759 -247293,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c(=O)[nH]c1=O,0,0.17556089,17536 -247294,O=C(OCCOc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19931318,15826 -247303,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15171605,19316 -247305,O=C(Cc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19299924,16262 -247307,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC,0,0.24694835,12585 -247316,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.15121806,19340 -247341,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.20558935,15380 -247344,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09877333,22402 -247352,CCCCn1c(N)c(N(CC)C(=O)C2COc3ccccc3O2)c(=O)[nH]c1=O,0,0.21875371,14451 -247356,Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(F)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.119503304,21369 -247367,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.15329681,19216 -247373,O=C(CN1CCCC1c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.16583309,18273 -247389,Cc1c(NS(=O)(=O)c2cc(C(=O)NC(C)c3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.22186239,14233 -247390,CCN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1,0,0.46378422,3812 -247406,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.28960934,10123 -247425,CCCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.14785947,19555 -247427,COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.37090248,6535 -247430,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.15664095,18947 -247439,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2)c1C,0,0.32483435,8367 -247440,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1F,0,0.11259439,21766 -247448,COc1ccccc1N1CCN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CC1,0,0.24721447,12572 -247486,O=C(COc1cc(F)ccc1[N+](=O)[O-])N1N=C(c2cccs2)CC1c1ccco1,0,0.23783581,13165 -247499,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16031583,18691 -247505,Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.31513533,8837 -247506,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NCc1ccccc1,0,0.33660826,7870 -247513,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)O)c2)C1,0,0.049701285,23667 -247531,CCOC(=O)C1CCCN(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)C1,0,0.14770184,19563 -247553,NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.1958688,16039 -247557,CC(C)(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCOCC1,0,0.24472074,12732 -247570,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)Cc1cccs1,0,0.31780347,8698 -247571,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2CCO)cc1,0,0.124985635,21054 -247585,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.20499176,15426 -247590,Cc1cc(OCC(=O)OCC(=O)Nc2cccnc2Cl)ccc1Cl,0,0.14928494,19466 -247612,Nc1c(N(CCCO)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.17088854,17874 -247624,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccccc1,0,0.22256379,14197 -247628,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.2983163,9645 -247635,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccccc3)ccc2N2CCOCC2)cc1,0,0.42861673,4691 -247646,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1,0,0.07677063,23186 -247693,CN(C)S(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1,0,0.31183124,8990 -247701,O=C(N/N=C/c1ccccc1Br)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.39021522,5812 -247706,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.11082172,21854 -247708,CCOC(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1,0,0.09904622,22392 -247727,CC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.33765844,7828 -247751,Cc1cc(Br)c(NC(=O)C(C)Sc2nnnn2C)c(Br)c1,0,0.09197003,22687 -247762,Cc1ccccc1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1,0,0.59514576,1654 -247770,Cc1cc(Cl)ccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.14412878,19799 -247772,CC1CCCCC1NC(=O)COC(=O)c1ccc2ncsc2c1,0,0.150474,19388 -247799,CN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCCC1,0,0.12770353,20905 -247808,CN(CC(=O)Nc1ccccc1Cl)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.25558397,12016 -247815,CN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.19615832,16021 -247816,O=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1,0,0.12474817,21073 -247821,O=C(O)c1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)ccc1O,0,0.16756059,18142 -247823,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1,0,0.3903196,5808 -247824,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C,0,0.1371331,20298 -247828,O=S(=O)(/N=C(/Nc1nc2ccccc2s1)c1ccccc1)c1ccc(F)cc1,0,0.4306466,4636 -247839,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.09994195,22351 -247840,Cc1ccnc2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nn12,0,0.13472234,20457 -247872,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)c(F)c1,0,0.19109686,16408 -247875,COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1F,0,0.5379117,2422 -247884,COc1ccc(OC)c(CN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)c1,0,0.15746044,18886 -247889,Cc1onc(-c2ccccc2)c1C(=O)NC1CC1,0,0.27156633,11105 -247905,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCCCCC2)C1=O,0,0.3460367,7430 -247909,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2700296,11192 -247911,Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.21000724,15082 -247912,Cc1cccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.23420247,13390 -247959,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ncc(Br)s1,0,0.1660884,18251 -247962,Cc1ccc(NC(=O)CCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.2016483,15670 -247973,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(NC3CC3)s2)c1C,0,0.1705735,17902 -247985,COCCCN(C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20301555,15566 -248008,COc1cc(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c(OC)cc1NC(=O)c1ccccc1,0,0.5127722,2815 -248011,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)c2cc(F)ccc2F)C1=O,0,0.20360862,15516 -248018,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1,0,0.37675256,6306 -248046,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.10772181,21999 -248083,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(C(F)(F)F)cc1,0,0.4811043,3432 -248104,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)cc1,0,0.33281785,8045 -248108,Cc1cccc(C(=O)NC(C)C(=O)NC(c2nc3ccccc3[nH]2)C(C)C)c1,0,0.26400408,11549 -248109,CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.1624733,18524 -248110,Cc1ccc(SCC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.11998033,21348 -248161,CC1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.12660366,20971 -248191,COc1ccc2oc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(C)c2c1,0,0.46542594,3786 -248193,COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1,0,0.15044802,19391 -248220,Cc1occc1-c1nnc(SCC(=O)N2CCCC(C)C2)o1,0,0.08280314,23002 -248234,Cc1cccc(C(=O)OC(C)C(=O)NCC2CCCCC2)c1O,0,0.10715544,22025 -248238,COc1cc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC,0,0.27648625,10817 -248241,O=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.07574551,23214 -248312,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1F,0,0.37216514,6485 -248324,Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.34933296,7303 -248336,COc1ccccc1CN(C)C(=O)CN1CCN(C(=O)c2cccs2)CC1,0,0.14483,19752 -248337,COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.24739598,12559 -248341,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccc(F)cc1,0,0.19097419,16418 -248353,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.35811582,6994 -248363,CC(C(=O)N1CCCC1)N(C)CC(=O)Nc1cccc(F)c1,0,0.16523628,18309 -248367,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1,0,0.23283732,13482 -248374,CC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.1946122,16134 -248403,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.2131964,14839 -248409,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc2C1,0,0.19787712,15908 -248426,CC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.15266,19262 -248427,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc1,0,0.16232572,18533 -248446,COc1ccc(S(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.23450752,13373 -248453,O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.34966063,7290 -248474,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2,0,0.33308494,8036 -248494,COC(=O)Cc1ccc(OCC(=O)NC2CCCC2)cc1,0,0.14106603,20004 -248511,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1,0,0.22263058,14194 -248514,Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C,0,0.13571578,20388 -248517,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06386993,23476 -248518,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccco2)n1C,0,0.14892139,19481 -248552,CSc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.44016516,4381 -248560,COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.32033926,8576 -248561,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.13457392,20467 -248572,O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.16044305,18683 -248574,COCc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.093424514,22614 -248577,COc1ccccc1COC(=O)C(NC(=O)c1ccc(C)cc1)C(C)C,0,0.11544447,21604 -248587,CC1CC1C(=O)OCC(=O)Nc1cccc(F)c1,0,0.12729037,20926 -248590,CCC(C)c1ccc(NC(=O)COC(=O)CCNC(=O)c2ccco2)cc1,0,0.05317147,23631 -248611,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCCC1,0,0.25247407,12220 -248667,Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17552203,17541 -248687,Cc1nnc(SCC(=O)Nc2cccc(Br)c2)s1,0,0.12564673,21021 -248691,COc1ccc(NC(=O)CO/N=C/C(=O)Nc2ccccc2C)c([N+](=O)[O-])c1,0,0.19572599,16056 -248695,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.058878716,23565 -248716,COc1cccc(CNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.19321749,16245 -248721,Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.20509021,15418 -248725,O=C(NCCc1ccccc1F)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,0,0.098720685,22407 -248726,Cc1ccsc1CN(C)C(=O)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.08336511,22987 -248736,Cc1cc(C)cc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1,0,0.34718403,7376 -248744,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.08932033,22793 -248753,CC(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.19349748,16222 -248759,COc1ccc(OC)c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.44923186,4154 -248774,CCc1cccc(C)c1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21,0,0.44027942,4376 -248776,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.17702776,17429 -248785,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1,0,0.10936442,21920 -248804,CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)CC1,0,0.48631427,3339 -248806,Cc1cc(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)c(C)n1C,0,0.3767656,6304 -248812,COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-],0,0.09096565,22733 -248814,CCOc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.13068381,20725 -248815,Cc1ccccc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.1936018,16210 -248823,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Br,0,0.20099318,15719 -248829,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cn2ccccc2n1,0,0.2178194,14523 -248835,O=C(CCOc1cccc(Br)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14136991,19984 -248841,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1cccc(Cl)c1,0,0.3296348,8168 -248845,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC(C)O1,0,0.17152122,17815 -248852,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1,0,0.18379894,16951 -248858,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1Br,0,0.122243,21220 -248884,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1sccc1C,0,0.3899237,5824 -248896,COCCN(C(=O)CSc1nnc(-c2ccncc2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07054961,23319 -248907,CC1CC(C)CN(CC(=O)NNC(=O)COc2ccc(Cl)cc2)C1,0,0.19537209,16077 -248915,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O,0,0.13679087,20327 -248921,CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.12462076,21081 -248925,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1c(F)cccc1F,0,0.18749934,16690 -248928,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.06941159,23349 -248938,CC(NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2,0,0.19023634,16488 -248949,CC[C@H](C)C(N)c1cn(C(CCCN=C(N)N)C(=O)N2CCNCC2)nn1,0,0.22104734,14300 -248955,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.03874177,23732 -248957,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.05755553,23577 -248973,CC(Nc1ccc2ccccc2c1)C(=O)N/N=C/c1ccncc1,0,0.5417452,2354 -248974,Cc1cccc(C2=NOC(=O)/C2=C\c2ccccc2F)c1,0,0.699176,753 -249001,Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2C)o1,0,0.48378107,3389 -249005,Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.29003748,10096 -249009,CC(C)(C)OC(=O)N1CCC[C@@H]1CO,0,0.36233747,6858 -249012,COc1ccccc1OCc1ccc(C(=O)NCC2CCCO2)cc1,0,0.15403947,19162 -249024,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2)n1,0,0.81993777,217 -249035,Fc1c(F)c(F)c(SCn2cc(Br)cn2)c(F)c1F,0,0.21052183,15041 -249040,O=C(Nc1nccs1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.23027156,13660 -249052,C[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1,0,0.1176084,21482 -249057,CCC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.17138265,17822 -249059,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccccc1C(F)(F)F,0,0.18858524,16595 -249069,O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1,1,0.9151565,42 -249075,O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1O,0,0.16088127,18653 -249095,CC(=O)c1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c1,0,0.11449171,21662 -249100,Cc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.31933227,8625 -249110,O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.11215429,21793 -249115,Cc1cnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.26726627,11339 -249140,Cc1cc(OCC(=O)Nc2nnc(C3CC3)s2)ccc1C(C)C,0,0.20823418,15192 -249143,Cc1ccccc1CCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.27231398,11067 -249149,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07203167,23288 -249150,CC(=O)NC(C)c1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09736642,22464 -249152,CC(NC(=O)COC(=O)c1ccc(CO)cc1)C1CC2CCC1C2,0,0.13274865,20589 -249153,CCC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.092446275,22664 -249166,COc1ccc(CNC(=O)C(C)Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.15090774,19358 -249189,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)NC1(C#N)CCCCC1,0,0.11357941,21709 -249190,O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1,0,0.43950233,4399 -249193,CC(C)n1ncc2c(C(=O)NCC(=O)Nc3ccccc3Br)cc(C3CC3)nc21,0,0.18696228,16737 -249209,COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.17057225,17903 -249214,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16268566,18503 -249216,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1,0,0.119072445,21400 -249227,Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)no1,0,0.056319956,23593 -249229,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NC2CCCCC2C)C1=O,0,0.22579564,13975 -249235,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1,0,0.37443554,6393 -249237,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(F)cc1,0,0.1380778,20214 -249245,O=C1CCCN1C(=O)CSc1nnnn1-c1ccccc1,0,0.073690996,23254 -249246,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCCC2)c1,0,0.16612257,18247 -249249,Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.18818595,16631 -249261,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1,0,0.10943295,21918 -249265,COCC(C)n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.123090796,21172 -249275,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11993943,21351 -249283,Cn1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c2ccccc21,0,0.09528117,22539 -249302,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2)c1C,0,0.2512319,12309 -249303,Cc1cc(C)cc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1,0,0.10893671,21944 -249313,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.38818678,5900 -249316,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O,0,0.21872377,14456 -249351,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.18546729,16838 -249373,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccccc4F)C3)CC2)cc1OC,0,0.13894057,20152 -249378,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.16645241,18217 -249391,CCc1ccc(OC)c(S(=O)(=O)NCc2cccs2)c1,0,0.3075291,9200 -249393,CN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.4141687,5090 -249405,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.080555215,23074 -249409,COc1ccc(OC)c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.3030399,9411 -249416,CC1CC(C)CN(C(=O)COC(=O)COc2ccccc2C#N)C1,0,0.07166103,23294 -249435,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCCC1,0,0.095337704,22536 -249437,O=C(CN1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.09475406,22562 -249439,NS(=O)(=O)c1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc1,0,0.24602959,12646 -249440,COc1cc(OC)cc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1,0,0.43908048,4410 -249444,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1,0,0.271499,11109 -249461,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.2367367,13234 -249464,CCCc1nnc(NC(=O)c2oc3ccccc3c2COCC)s1,0,0.40482464,5351 -249466,COc1ccc(NC(=O)CC2SC(N3CCOCC3)=NC2=O)c(OC)c1,0,0.18031998,17193 -249484,O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCCC1,0,0.34116796,7670 -249494,O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.08177438,23030 -249506,COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1,0,0.09329832,22622 -249523,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCC1,0,0.11945535,21374 -249525,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1,0,0.110386364,21878 -249537,O=C(N/N=C/c1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19551991,16066 -249544,CCCCc1nnc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)s1,0,0.09533575,22537 -249547,CC(C)CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.1368638,20318 -249548,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCOCC3)c2)c1,0,0.2475171,12546 -249571,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)cc1,0,0.2388859,13100 -249576,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.2821824,10528 -249586,CC1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O,0,0.2414948,12948 -249595,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1F,0,0.1164963,21539 -249598,Cc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.17415218,17636 -249610,Cn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1C(F)(F)F,0,0.14236113,19918 -249612,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.28709483,10254 -249622,O=C(NCC1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.31903517,8640 -249647,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1,0,0.24110827,12973 -249652,COc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.18359703,16972 -249659,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2,0,0.2416039,12938 -249671,NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccn2)c(Cl)c1,0,0.19129348,16394 -249684,Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C1CC1,0,0.14027283,20060 -249699,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.17398585,17648 -249702,O=C(c1cnc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.42017293,4918 -249714,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1,0,0.16348712,18447 -249723,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.12202562,21234 -249734,CC1CCCC(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)C1C,0,0.1394676,20107 -249743,Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16195631,18555 -249745,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(N)=O)CC1,0,0.12205586,21228 -249747,CN(Cc1cccnc1)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.27998212,10642 -249757,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCCCC2)CCCCC1,0,0.07750449,23167 -249766,Cc1cccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)c1,0,0.16107875,18640 -249771,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCCC1,0,0.18523568,16858 -249776,O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18453774,16902 -249794,CNc1snc(C)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.14533168,19711 -249804,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.15103069,19353 -249821,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.09391807,22593 -249827,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.25618163,11987 -249832,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.29931355,9600 -249838,O=C(NNC(=O)c1ccc(Br)s1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.10460317,22162 -249870,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1ccccc1,0,0.14511332,19729 -249899,CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)CCC2,0,0.20174952,15664 -249900,COc1ccc(CNC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)cc1,0,0.34952343,7297 -249911,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2cccc3ccccc23)c1,0,0.29427102,9859 -249954,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2,0,0.2489718,12461 -249956,CN(CC(=O)Nc1cc(Cl)ccc1C#N)C1CCS(=O)(=O)C1,0,0.22208732,14223 -249978,COc1ccc(C(=O)NNC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1,0,0.22600795,13962 -249985,Cc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.1571971,18905 -249988,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CC1,0,0.09639423,22506 -249990,CCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,0,0.4283612,4704 -250009,CCc1ccc(S(=O)(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1,0,0.56631225,2000 -250021,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(F)cc1,0,0.14575887,19690 -250026,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccccn1,0,0.15545684,19057 -250027,CCOC(=O)c1sc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1C,0,0.2237142,14115 -250033,CCc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.1926512,16296 -250043,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(F)c1,0,0.17977323,17228 -250048,O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1,0,0.09281784,22650 -250054,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.2743146,10925 -250067,Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2c1C,0,0.2623675,11630 -250073,CCCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.06930565,23352 -250080,CN1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1,0,0.68444884,845 -250110,NC(=O)NC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.11646152,21542 -250125,NC(=O)C1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1,0,0.2657704,11439 -250146,CC1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1,0,0.23424105,13387 -250149,O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19345334,16227 -250154,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.08905163,22802 -250160,O=C(CCCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.19575897,16052 -250162,COc1ccc(C2=NN(C(=O)CSc3nnnn3C)C(c3ccco3)C2)cc1,0,0.24136811,12956 -250168,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O,0,0.26509342,11483 -250183,CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.105819695,22091 -250190,COc1ccc(N2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)cc1,0,0.13585198,20380 -250191,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2,0,0.5965587,1632 -250203,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2c(c1)OCCCO2,0,0.15739769,18893 -250225,Cc1c(NC(=O)COC(=O)c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13740598,20271 -250315,O=C(CCCSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.24254051,12871 -250341,Cc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2036601,15514 -250346,O=C(COC(=O)/C=C/c1ccccc1)NC1CC1,0,0.16755334,18144 -250361,COc1ccc(NC(=O)CN(C)C(=O)C(NC(=O)c2ccco2)C(C)C)cc1,0,0.1296058,20779 -250375,COc1ccc(CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.24466312,12736 -250380,CC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1,0,0.09585375,22519 -250382,COc1ccc(CNC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,0,0.2553115,12036 -250387,CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)NC(=O)NC1C,0,0.18721189,16715 -250388,O=C(CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCCC1,0,0.08932508,22792 -250396,CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccccc2Cl)c1C,0,0.54753894,2267 -250398,O=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12986979,20759 -250415,Cc1cccc(N2CC(C(=O)NCC3COc4ccccc4O3)CC2=O)c1C,0,0.22676551,13907 -250422,O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.27163416,11099 -250423,O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc([N+](=O)[O-])c1,0,0.16584788,18272 -250457,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,0,0.28234643,10521 -250475,CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCNC1=O,0,0.15319712,19222 -250493,COCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15450071,19127 -250495,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.14498268,19737 -250498,CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.13148186,20670 -250506,CC(C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccccc1,0,0.10418805,22178 -250508,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15227759,19282 -250510,NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.055580556,23604 -250512,Cc1ccc(Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.22322728,14146 -250513,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.07864656,23127 -250517,CC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1,0,0.18060069,17164 -250530,Cc1ccc(-c2cc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1,0,0.43989515,4392 -250531,NC(=O)COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.13685668,20319 -250537,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCCCC3C)C1=O)CC2,0,0.19232486,16317 -250546,Cc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C)c3)CC2)cc1,0,0.31336096,8919 -250551,O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1cc(Cl)ccc1F,0,0.17582403,17514 -250555,COc1ccc(NC(=O)CCCN2C(=O)CN(C)C2=O)cc1Cl,0,0.09161791,22697 -250566,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11576725,21579 -250576,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.10926977,21927 -250578,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc3ncsc3c2)c1,0,0.23435107,13380 -250585,COc1ccc(Cl)cc1NCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.30434808,9345 -250589,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nccs2)cc1,0,0.19867235,15853 -250594,COc1ccc(C(CNC(=O)c2cc3ccccc3o2)N2CCCC2)cc1,0,0.37578076,6338 -250596,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1ccsc1,0,0.21760613,14539 -250603,CCOc1ccc(C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,0,0.27490872,10892 -250635,COc1ccccc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.06766951,23396 -250643,CCOc1ccccc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.16256505,18518 -250651,N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.21085382,15012 -250671,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cn3)o2)c1,0,0.22442505,14068 -250683,Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.04954229,23668 -250685,O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(Cl)c1,0,0.1662216,18236 -250703,CCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.40284425,5410 -250722,COCC(C)n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O,0,0.1476853,19566 -250747,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.36779162,6658 -250756,CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.19045866,16467 -250778,FC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.27694312,10791 -250788,O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.115727924,21582 -250805,NC(=O)C1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1,0,0.2670325,11360 -250820,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1,0,0.08674493,22882 -250825,O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccccc1Cl,0,0.44485164,4255 -250830,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccco1,0,0.14340632,19852 -250834,CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.30886784,9130 -250835,CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(C(=O)c3ccc(Cl)cc3)CC1)C2=O,0,0.08226318,23020 -250844,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.22958776,13705 -250849,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.20148645,15685 -250852,Cc1cccc(OCc2nnc(-c3ccc(F)cc3)o2)c1,0,0.20159224,15677 -250859,COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.21091472,15006 -250863,COc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.3700641,6574 -250865,Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.22537214,14001 -250895,CCCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.35062268,7255 -250897,O=S(=O)(c1ccc(SCCOc2ccc(Br)cc2)nc1)N1CCCC1,0,0.176468,17470 -250898,CN(C)C(=O)C(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccccc1,0,0.14101468,20008 -250911,Cc1ccnn1-c1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1,0,0.2730027,11032 -250916,CC1CC(C)CN(C(=O)COC(=O)c2nccnc2N)C1,0,0.09382458,22596 -250937,CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.14558537,19701 -250938,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.19499801,16108 -250952,Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1,0,0.58458436,1775 -250975,CCOc1ccccc1OCC(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.22830282,13796 -250985,COc1ccc(OCC(=O)OCC(=O)c2ccc(OC)c(F)c2)cc1,0,0.20127659,15701 -250993,COc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1F,0,0.24084865,12984 -251027,CCN(C(=O)COC(=O)c1oc2ccccc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1635433,18445 -251030,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.121199004,21275 -251031,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)cc2C)cc1OCC,0,0.42060372,4911 -251048,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.29145908,10026 -251055,CCC(CC)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.13415848,20492 -251080,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.14042944,20047 -251081,COc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.052605465,23644 -251082,COc1ccc(Cl)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.26808494,11294 -251088,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1C,0,0.2902361,10087 -251102,O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(F)cc1,0,0.44591177,4232 -251116,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1OC,0,0.20197332,15655 -251117,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.27552316,10863 -251127,CCc1ccc2c(CC(=O)NNC(=O)c3ccncc3)coc2c1,0,0.32263237,8472 -251141,COc1ccc(CCNC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC,0,0.18090887,17145 -251144,Cc1ccc(NC(=O)CSCC(=O)N(C)CCOc2ccc(Cl)cc2)cc1,0,0.13495341,20438 -251147,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccs1,0,0.18793784,16654 -251173,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1C1CC1,0,0.13996488,20075 -251185,NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.20235047,15620 -251190,CCc1ccccc1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.10350619,22203 -251202,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CC1,0,0.1707311,17891 -251205,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1C(C)C,0,0.3500761,7280 -251236,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cc1,0,0.09131759,22708 -251241,CC(OC(=O)/C=C/c1ccco1)C(=O)NC1CCCCC1C,0,0.26244682,11624 -251269,CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCCCC2)n1,0,0.046740115,23689 -251274,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccs1,0,0.23535247,13330 -251290,Cc1noc(C)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.31403622,8888 -251300,COCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1833676,16990 -251302,COCCN(C(=O)CC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13506898,20433 -251331,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.08295623,22997 -251368,C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)O)nc2sc(C)c(C)c2c1=O,0,0.22155227,14258 -251371,COc1cc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc(OC)c1,0,0.108803645,21954 -251376,O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.2564667,11974 -251381,O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCCC1,0,0.14833681,19524 -251395,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.25791156,11878 -251404,COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.2654111,11459 -251417,Cc1ccc(C)c(N2N=C(C(=O)Nc3cccnc3)CCC2=O)c1,0,0.2298741,13690 -251427,O=C(CNC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.108295225,21982 -251428,CC(=O)c1cc2c(cc1NC(=O)Cc1ccsc1)OCO2,0,0.1942261,16167 -251433,CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CCS(=O)(=O)C1,0,0.054685958,23616 -251442,COc1ccccc1CCNC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.117556974,21485 -251447,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c1,0,0.19584237,16046 -251448,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1C,0,0.18376462,16957 -251458,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.23867427,13117 -251479,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,0,0.35036638,7267 -251481,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1cccc(S(=O)(=O)N4CCCCCC4)c1)(C3)C2,0,0.11508956,21622 -251513,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.17261842,17733 -251522,COc1cc(C(=O)OCC(=O)NC2CCCCC2)cc2c1OCCO2,0,0.11936245,21383 -251543,CC(C)Nc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1,0,0.038055748,23734 -251548,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.090009555,22767 -251549,COc1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1,0,0.13861582,20175 -251557,CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.19836195,15879 -251571,O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.23394065,13408 -251600,CN(CC1COc2ccccc2O1)C(=O)CSc1ncnc2sccc12,0,0.19979186,15798 -251610,Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1,0,0.28526595,10357 -251623,CCOC(=O)C1=C(COC(=O)C(CC)c2ccccc2)NC(=O)NC1C,0,0.19019756,16492 -251626,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.09476719,22560 -251633,CC(C)CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1326295,20602 -251643,N#CCC(=O)Nc1ccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cc1,0,0.30665988,9230 -251647,C/C(=N\OCC(=O)OCC(=O)N(C)c1ccccc1)c1ccc2c(c1)OCO2,0,0.16797686,18110 -251657,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1571286,18911 -251659,COc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1,0,0.3343749,7973 -251664,COc1cc(C(=O)NC(C)c2cc(C)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.07706525,23177 -251671,Cc1c(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.09681431,22487 -251687,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccccc1C(F)(F)F,0,0.4951885,3158 -251724,O=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17628285,17482 -251731,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.1980578,15892 -251732,O=C(Cc1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1N1CCOCC1,0,0.40507472,5338 -251740,NC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.17076829,17888 -251760,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.19620007,16019 -251779,Cc1cc(C(=O)N2CC(C)CC(C)C2)c(C)o1,0,0.15940858,18753 -251800,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(Cl)cc1,0,0.46516144,3791 -251810,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Br,0,0.104380436,22169 -251817,CCCCn1c(N)c(N(CCOC)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.14572215,19692 -251820,O=C(CCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.24636297,12618 -251830,COC(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)cc([N+](=O)[O-])c1,0,0.15261991,19265 -251845,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(F)cc3F)ccc12,0,0.26196554,11648 -251855,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cn1,0,0.14517276,19723 -251856,O=C(COC(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1,0,0.15855905,18810 -251880,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1,0,0.3008205,9523 -251882,N#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.07625591,23201 -251896,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2cccc(F)c2)cc1,0,0.2395881,13059 -251901,CCOc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.27481875,10899 -251907,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.17394485,17652 -251940,COc1ccc(OC)c(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.18820871,16626 -251963,CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1,0,0.24515088,12704 -251968,Cn1cc(C(=O)OCC(=O)N2CCCC2)c2ccccc21,0,0.083922625,22970 -251969,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.10754276,22007 -251984,CC(C)CN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.088979185,22810 -251992,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.18481894,16883 -251999,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.15447752,19131 -252008,CC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1,0,0.25623164,11985 -252015,O=C(CCNC(=O)c1ccccc1)Nc1nc2ccccc2s1,0,0.29419988,9862 -252031,O=C(CSc1cc(Cl)ccc1Cl)Nc1ccc(N2CCOCC2)cc1,0,0.26877493,11257 -252045,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)N(C)Cc1cccc(F)c1,0,0.12206078,21226 -252047,Cc1cc(C)c(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)c1,0,0.21906815,14427 -252071,COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N3CCc4ccccc43)c1)CC2,0,0.48895252,3280 -252076,Cc1cccnc1NC(=O)CNC(=O)c1ccccc1,0,0.09943293,22377 -252077,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)c1,0,0.6688535,948 -252081,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c1,0,0.2023307,15623 -252085,CCN(C(=O)COC(=O)CCCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09345357,22611 -252094,Cc1ccc(Sc2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)c(C)c1,0,0.23807287,13150 -252103,O=C(COC(=O)c1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.06297127,23493 -252107,O=C(c1cccs1)N1CC=C(c2ccccc2)CC1,0,0.28846276,10185 -252112,COc1ccc(S(=O)(=O)Oc2ccccc2C(N)=O)cc1,0,0.31208536,8976 -252114,O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1cccc(F)c1,0,0.08603077,22911 -252115,Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1,0,0.38059705,6170 -252133,Cc1csc(NC(=O)COc2ccc3c(c2)CCC3)n1,0,0.16467942,18349 -252157,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.14169705,19954 -252161,Cc1ccc(COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.38442755,6030 -252164,COc1cccc(C(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)N(C)C)c1,0,0.15018749,19410 -252170,COc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09497235,22547 -252182,O=S(=O)(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1Cl,0,0.4192332,4952 -252197,CCN(C(=O)COC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10598251,22086 -252207,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.30392182,9370 -252210,C=CCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nnc1C1CCCCC1,0,0.19677618,15986 -252230,COc1ccccc1N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.12084314,21295 -252235,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O,0,0.117716394,21472 -252243,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.15687561,18926 -252262,CC(C)CN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)C1=O,0,0.17251682,17745 -252276,CN(Cc1ccc(Cl)cc1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21743807,14550 -252279,COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2C)cc1,0,0.49939632,3076 -252296,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.13376865,20518 -252339,CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)NNC(=O)c1ccc(F)cc1,0,0.31598213,8788 -252342,COc1ccc(CNC(=O)C(C)N2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.18352638,16979 -252358,Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.24400441,12777 -252365,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.21183743,14928 -252372,Cc1ccc(NC(=O)C(C)OC(=O)C2CC3CCCC(C2)C3=O)cc1S(=O)(=O)N1CCOCC1,0,0.104501195,22164 -252391,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.1966927,15993 -252393,COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)C(c3ccco3)C2)cc1,0,0.35471383,7109 -252408,CCOC(=O)c1sc(NC(=O)c2c(CC)noc2C)nc1C,0,0.337016,7855 -252422,COC(=O)c1sc(S(=O)(=O)N2CCCCC2C)c(C(=O)OC)c1C,0,0.1834583,16984 -252433,O=C(Nc1ccccc1N1CCCCC1)C1CC(=O)N(c2ccccc2F)C1,0,0.14995563,19427 -252458,O=C(COC(=O)c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20260866,15598 -252463,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSC(=S)N1CCCC1,0,0.13264148,20600 -252488,O=C(COC(=O)CNS(=O)(=O)c1cccc(F)c1)NCCc1ccccc1,0,0.08657153,22889 -252492,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06810838,23384 -252498,CC(C)CCN(C(=O)c1cn2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27520397,10874 -252505,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.20707572,15273 -252511,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc2nc(C)cc(C)n2n1,0,0.15417725,19147 -252525,O=C(COC(=O)CSc1ccc(F)cc1)NC1CCCCCC1,0,0.107647166,22003 -252526,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.1929649,16267 -252549,FC(F)(F)c1ccccc1-n1ccnc1,0,0.31911278,8633 -252562,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)s1,0,0.22815064,13811 -252569,CCC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1,0,0.28346637,10467 -252592,CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12,0,0.070744604,23314 -252603,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2)CC1,0,0.08844527,22831 -252605,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)C1CCS(=O)(=O)C1,0,0.065541804,23446 -252636,CCCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.16273598,18498 -252643,CC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14029984,20059 -252645,N#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1,0,0.09768753,22450 -252655,CN(C)c1cccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.122906305,21185 -252658,CN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.0712695,23305 -252659,O=C(NCC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.17710543,17422 -252673,CCOC(=O)C1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1,0,0.1128855,21745 -252674,Cc1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1C,0,0.1085655,21966 -252690,CC(=O)N1CCN(C(=O)c2cc3c(s2)CCC(C)C3)CC1,0,0.174705,17588 -252691,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(C)(C)N1CCOCC1,0,0.12831992,20864 -252706,COc1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1,0,0.18370266,16960 -252710,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F,0,0.11966344,21361 -252711,Cc1ccc2c(c1)CCCN2C(=O)CCc1nc2ccccc2c(=O)[nH]1,1,0.25398803,12130 -252713,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1,0,0.23455295,13367 -252720,O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.27515295,10876 -252731,CC(C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O,0,0.12677367,20958 -252738,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.16256529,18517 -252755,Cc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.14249499,19906 -252768,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1sccc1-c1ccccc1,0,0.30888548,9129 -252770,CC1CCc2sc(C(=O)NC3CCCCC3)cc2C1,0,0.34984428,7287 -252778,CCc1ccccc1NC(=O)CNC(=O)CSC(=S)N1CCCC1,0,0.15392928,19170 -252781,Cc1ccc(C)c(OCCC(=O)OCC(=O)NNC(=O)c2ccccc2)c1,0,0.19039324,16472 -252785,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)N2CCOCC2)cc1,0,0.40583587,5318 -252787,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.064523,23468 -252788,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.15655002,18960 -252798,CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.1660103,18255 -252813,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3F)CC2)c(C)c1,0,0.06883565,23361 -252827,Cc1nn(CC(=O)NC2CCCC2)c(C)c1[N+](=O)[O-],0,0.184463,16907 -252835,COc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.22718872,13869 -252854,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.15462533,19117 -252861,Cc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1S(=O)(=O)N1CCOCC1,0,0.040141378,23727 -252877,O=S(=O)(c1ccc(NCCOCCO)nc1)N1CCCCC1,0,0.10075923,22310 -252888,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1,0,0.257465,11913 -252899,CCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1,0,0.34126407,7668 -252907,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.25747126,11912 -252909,Cc1cccc(COc2ccccc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.32628217,8314 -252912,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)CC1,0,0.18428323,16923 -252921,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.054250315,23620 -252930,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1F)C1CC1,0,0.13832538,20195 -252934,O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.26155806,11667 -252935,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1-n1cnnn1,0,0.30232754,9447 -252940,O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11205194,21800 -252941,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.24757215,12544 -252953,COc1ccc(CNC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.14041054,20051 -252956,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(C)cn2)c1C,0,0.41857332,4972 -252963,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc2c1CCC2,0,0.116997704,21516 -252965,Cc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.112596616,21765 -252978,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.20669357,15302 -252982,COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.34275338,7596 -253008,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1OCC,0,0.25111255,12318 -253011,COc1ccc(CCN(C)C(=O)C(CCSC)NC(=O)c2ccco2)cc1OC,0,0.15230922,19279 -253014,CCOc1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.08501514,22937 -253033,CCOc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2ccc(Cl)cc2)cc1OCC,0,0.2310172,13602 -253048,CCC(C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1,0,0.12592979,21005 -253059,CC(OC(=O)C1CSC2(C)CCC(=O)N12)C(=O)Nc1ccc(F)cc1,0,0.049766347,23666 -253068,CCc1ccccc1NC(=O)CN1CCN(C(=O)C(C)NC(=O)c2ccc(Cl)cc2)CC1,0,0.16688786,18184 -253081,COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC,0,0.22106536,14295 -253083,CCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10040362,22324 -253087,Cc1ccc(C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.11094886,21849 -253106,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.070223995,23330 -253122,COc1cccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1,0,0.17190568,17785 -253126,COc1ccc(C(CNC(=O)C2CC(=O)N(Cc3ccccc3)C2)N2CCCC2)cc1,0,0.18293837,17014 -253127,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCOCC2)cc1,0,0.16343422,18449 -253140,Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.09335487,22618 -253145,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.46034634,3879 -253146,Cc1ccsc1C(=O)NNC(=O)c1ccncc1,0,0.23032892,13655 -253174,CC1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1,0,0.3460608,7428 -253176,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1,0,0.20780282,15220 -253193,CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.15641937,18974 -253195,CCCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.10424877,22174 -253200,CN(C(=O)COc1cccc(C#N)c1)C1CCS(=O)(=O)C1,0,0.050656326,23657 -253221,CCOc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.25886732,11822 -253236,CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCOCC1,0,0.13746598,20264 -253243,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1F,0,0.09092582,22735 -253256,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.13444655,20476 -253257,COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.35216355,7197 -253260,O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(O)cc1O,0,0.2670443,11359 -253267,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.24221845,12893 -253270,Cc1ccc(C)c(OCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.21212246,14909 -253281,Cc1ccc(NC(=O)NC(=O)COc2ccccc2C(N)=O)c(C)c1,0,0.16614118,18246 -253288,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)oc2ccccc12,0,0.27332908,11007 -253294,COc1cccc(CNC(=O)CCC(=O)N2CCOCC2)c1,0,0.076705344,23188 -253303,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc2N1,0,0.34533572,7471 -253305,O=C(CNS(=O)(=O)c1ccccc1F)NNC(=O)c1ccc(Br)cc1,0,0.16906299,18011 -253307,CC(=O)Nc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.1617001,18585 -253320,Cc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)n1,0,0.14597759,19673 -253323,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.17173676,17796 -253351,COc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c([N+](=O)[O-])c1,0,0.21900573,14430 -253352,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.21822388,14490 -253362,CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1ccc(OC)cc1,0,0.16025315,18696 -253392,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,1,0.31262752,8948 -253399,CCN1C(=NCCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.11936667,21382 -253422,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.30586797,9266 -253461,C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.45831603,3928 -253475,O=C(Nc1cc(-c2ccccc2)nn1-c1c(Cl)cccc1Cl)c1ccc(F)cc1,0,0.44334373,4299 -253477,CN(C)C(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.36580214,6735 -253483,CC(C)C[C@H]1CN=C(N(C)C)N1CC(C)C,0,0.2918504,10000 -253492,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.8211039,212 -253499,COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.7722988,379 -253501,COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.83042246,191 -253515,Cc1cc(NC(=O)C(C)SCC(=O)Nc2nc3c(F)cc(F)cc3s2)no1,0,0.24749963,12547 -253519,CCCCn1c(N)c(N(CCOC)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.10655942,22051 -253544,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.38536483,5995 -253553,COc1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1,0,0.30380845,9374 -253576,O=C(Cc1cccs1)NNC(=O)c1ccccc1Cl,0,0.19150387,16379 -253588,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)cc1,0,0.64264643,1141 -253594,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(C)oc1C,0,0.3305006,8137 -253621,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.3116503,9001 -253654,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.09874799,22403 -253657,CCc1noc(C)c1C(=O)NNC(=O)COc1ccccc1C,0,0.28165638,10551 -253665,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.2554681,12026 -253667,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(O)CC2)cc1,0,0.48023072,3450 -253674,CCCCn1c(N)c(N(CC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.27328193,11012 -253692,COC(=O)C(OC(=O)c1ccccc1)C(C)Br,0,0.19883834,15844 -253696,CC(C)C[C@@H](C)C(=O)N(Cc1ccccc1)c1ccccc1,0,0.29761848,9683 -253706,CCOC(=O)/C=C/[C@H]1CCc2cccc(C)c2O1,0,0.4520341,4063 -253711,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.4443449,4267 -253712,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@H](C)c2ccccc2)cc1,0,0.38897654,5869 -253722,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.5647861,2019 -253734,CCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1,0,0.49594405,3143 -253737,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)O)C2)cc1,0,0.3266527,8303 -253753,CCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2ccc(OC)cc2)=NO1,0,0.7047416,715 -253771,C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC)C2CC[C@]1(OC(C)=O)C3,0,0.275185,10875 -253774,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=NO,0,0.35893726,6974 -253796,Nc1nc(N)nc(-c2cccc(Cl)c2)n1,0,0.47044572,3673 -253803,CCCNS(=O)(=O)c1cccc2cccnc12,0,0.20186965,15660 -253811,Cc1ccc2c(c1)c1c(n2CC(O)CNC(CO)(CO)CO)CCCC1,0,0.29802504,9664 -253832,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21,0,0.33939192,7752 -253844,CCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.4230746,4845 -253847,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.34268603,7603 -253849,O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.14343049,19851 -253852,CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.18537675,16849 -253856,C#CC(C)(C)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC,0,0.12248542,21206 -253858,COc1ccc(Cc2nnc(-c3cccc(C)c3)o2)cc1OC,0,0.30655295,9233 -253914,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccco2)cc1,0,0.2817409,10547 -253956,CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.44002008,4387 -254017,COCCN(C(=O)Nc1ccccc1)C(C)c1cccnc1,0,0.15204814,19296 -254018,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1Cl,0,0.10629563,22067 -254026,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3Cl)cc2)CC1,0,0.41428494,5088 -254027,CCCCN(C)CCNC(=O)Cn1c(=O)sc2ccccc21,0,0.090468,22755 -254058,CC1CCCCN1S(=O)(=O)c1cccc2cccnc12,0,0.21659102,14599 -254078,COc1ccc(CCNC(=O)c2cc3ccccn3n2)c(OC)c1OC,0,0.41045272,5191 -254089,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C(C)C)cc3)C4C2=O)CC1,0,0.10547152,22110 -254118,CCOCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.057154685,23582 -254124,COCCCNC(=O)CN1C(=O)CSc2ncccc21,0,0.08672161,22884 -254127,O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2,0,0.12963611,20772 -254141,Cc1sc2ncnc(NCCCO)c2c1C,0,0.3636344,6811 -254150,O=C(O)CCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.12394621,21116 -254154,O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1,0,0.60336536,1554 -254168,Cc1ccc(-c2nn3c(C)nnc3s2)cc1N,0,0.373625,6426 -254179,CC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.15552038,19050 -254188,CCOc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1,0,0.29149532,10025 -254230,Cc1ccc2c(c1)-c1c(cnn1CC(=O)N(CCC#N)c1ccccc1)CO2,0,0.23867415,13118 -254244,COc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.281531,10561 -254253,COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)cc1,0,0.23938881,13074 -254258,Nc1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,0,0.6722731,921 -254288,Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1,0,0.40784967,5266 -254291,O=C1c2ccccc2C(Nc2ccc(F)cc2F)N1CCN1CCOCC1,0,0.33881763,7773 -254302,CCCCn1c2c(c3ccccc31)CCc1nonc1-2,0,0.53482074,2467 -254312,COc1ccc(C2CC(c3c(Cl)cccc3Cl)n3nc(N)nc3N2)cc1,0,0.38002926,6198 -254319,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.23597707,13287 -254332,Cc1cnc(N)c2c(=O)oc3ccccc3c12,0,0.63282406,1226 -254335,COc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.2514029,12294 -254338,Clc1ccc(Cc2nnc(-c3cccs3)o2)cc1,0,0.24557614,12678 -254353,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CS(=O)C3)cc1OCC,0,0.10911715,21929 -254363,CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.34747863,7366 -254384,COc1ccc(N2C(=O)C3CCCN3C2c2cccs2)cc1,0,0.24175285,12925 -254398,COc1ccccc1-c1cc(N)n(S(=O)(=O)c2ccc(F)c(C)c2)n1,0,0.5931717,1675 -254424,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1,0,0.34706855,7380 -254435,O=S(=O)(Cc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26566163,11446 -254436,COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1,0,0.28523612,10366 -254443,COc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.29087988,10052 -254454,Cc1cc(C)cc(OCC(O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.19169451,16366 -254468,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.13891147,20155 -254473,Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)ccc1Br,0,0.21608421,14640 -254506,COc1cccc(NC(=O)Cn2cc3c(n2)CCCCC3)c1,0,0.22185807,14234 -254536,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCOCC2)c(C)o1,0,0.08583802,22914 -254539,Cc1cccc(Cn2c(N(C)CCO)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.29972705,9581 -254558,CCc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.23923726,13078 -254579,CCCn1c(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.2162057,14629 -254587,CCOc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.47871253,3494 -254611,CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O,0,0.12382659,21119 -254613,CCCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.16789123,18114 -254629,Cc1cc2ncc(-c3ccc(Cl)cc3)c(N)n2n1,0,0.47195843,3641 -254630,CC(=O)c1cc2c(cc1NC(=O)CN1CCc3ccccc3C1)OCO2,0,0.17341986,17673 -254640,COc1ccc(Cl)cc1-c1nc(-c2ccc(Br)o2)no1,0,0.3796306,6215 -254677,Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1F,0,0.28418073,10428 -254699,COc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.12481667,21067 -254705,Cc1cc(Nc2ccccc2Br)n2nc(C)nc2n1,0,0.3013724,9488 -254719,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3573308,7014 -254738,CCc1ccccc1NC1c2ccccc2C(=O)N1c1cc(C)ccn1,0,0.50924885,2881 -254745,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1,0,0.09122612,22717 -254776,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.103722684,22195 -254778,CCc1c(C)nc(SCCOc2ccc(OC)cc2)[nH]c1=O,0,0.18036525,17189 -254781,CCSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2,0,0.31375754,8898 -254786,CCc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1,0,0.5514494,2188 -254788,CCCc1nnc(NC(=O)CCC(=O)O)s1,0,0.13074255,20721 -254801,COc1ccc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.48034552,3448 -254803,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCCN1CCOCC1,0,0.11370188,21701 -254812,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)O,0,0.33162907,8091 -254813,COc1cccc(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.35045075,7262 -254826,CCOC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1,0,0.11419441,21673 -254857,COc1ccc(CC(=O)N2CCN=C2SC)cc1,0,0.20431738,15483 -254883,COc1cccc(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1OC,0,0.53458554,2471 -254949,COc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1,0,0.40115255,5457 -254956,CCOc1nc(-c2ccncc2)nc2ccccc12,0,0.40971583,5211 -254987,Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.29887894,9621 -255028,O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,0,0.32940564,8177 -255034,COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N(C)C)o2)cc(OC)c1OC,0,0.70358115,726 -255036,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(C)cc1,0,0.34447715,7511 -255085,CSC1=NCCN1C(=O)Cc1ccc(F)cc1,0,0.15279365,19253 -255086,Cc1nnc(SCc2cc(=O)n3[nH]cnc3n2)s1,0,0.116178036,21559 -255109,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)n1,0,0.090127535,22764 -255152,CN1CC=C(c2c[nH]c3ccccc23)CC1,0,0.32831052,8223 -255156,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCN(C)C)c2c1,0,0.21867868,14459 -255184,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1C,0,0.1929085,16273 -255195,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1,0,0.48437658,3380 -255198,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C)CC1,0,0.0878494,22848 -255207,Cc1cc(C)n2c(SCC(=O)Nc3ccccc3)nnc2n1,0,0.14268129,19895 -255231,COc1cc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc(OC)c1,0,0.33010957,8153 -255232,COCCN1Cc2cccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c2C1=O,0,0.43357554,4551 -255238,COc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1,0,0.2638857,11556 -255251,Nc1nc(Nc2ccccc2Br)nc(C(F)(F)F)n1,0,0.50359243,2982 -255258,COc1ccccc1OCC(O)CN1C(=O)NC(C)(C)C1=O,0,0.13400044,20506 -255286,CCOc1ccc(CCNc2cc(C)nc3ncnn23)cc1OCC,0,0.32479888,8371 -255325,O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2)o1,0,0.14119844,19996 -255364,Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,0,0.4435879,4293 -255371,CC1=C(C(=O)NCCCOC(C)C)C2(CCC(C)CC2)OC1=O,0,0.15906668,18777 -255389,COCCNC(=O)CN1CCOc2ccccc21,0,0.14145851,19974 -255390,CC(C)Cc1cc(C(=O)NCCc2ccccc2)no1,0,0.25688076,11943 -255401,COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC,0,0.6302699,1259 -255427,CC1Cn2c(COc3ccccc3)nnc2S1,0,0.1910682,16410 -255430,COC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.35469255,7110 -255434,COc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.21574335,14665 -255452,O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.25198147,12255 -255472,COc1cccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)c1,0,0.34166428,7654 -255487,CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.4311673,4626 -255513,CC1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.07233718,23283 -255521,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccccc2Cl)c1,0,0.58450663,1776 -255538,O=C1C2CCCN2C(c2ccc(F)c(F)c2)N1c1cccc(Cl)c1,0,0.20602635,15351 -255566,COc1cccc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1,0,0.35671598,7040 -255641,CCOC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.18357582,16975 -255664,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C)c3C)c(C)o2)c1,0,0.12425226,21101 -255670,COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.16759558,18135 -255717,NC(=O)CSc1nnnn1CC(CC(=O)O)c1ccccc1,0,0.07052871,23320 -255735,COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1OC,0,0.43026835,4649 -255746,COCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.20374273,15506 -255748,Cc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1,0,0.20342304,15526 -255762,CCC(C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,0,0.06480919,23461 -255768,CCCSc1nnc2nc3c(nn12)c1ccccc1n3C,0,0.2747599,10904 -255769,CC1=C(C(=O)NC2CCC(C)CC2)C2(CCC(C)CC2)OC1=O,0,0.17353314,17667 -255770,CC(C)n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.30732265,9210 -255819,O=C(c1cccc(F)c1)N1CCN=C1SCc1cccnc1,0,0.08790012,22844 -255825,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccccc1F,0,0.14101952,20007 -255828,Cc1cccc(CSC2=NCCN2C(=O)c2ccc(Br)o2)c1,0,0.2100013,15084 -255833,CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)cc1C,0,0.458325,3927 -255837,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1,0,0.20619743,15335 -255860,COCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.09242145,22666 -255872,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.15529685,19066 -255883,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.20716316,15268 -255891,Cn1c(=O)c2nncnc2n(C)c1=O,0,0.13507366,20432 -255920,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccc(Cl)cc2)n1,0,0.52157867,2666 -255922,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.15983109,18720 -255928,Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1,0,0.2568289,11948 -255944,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SC)cc1,0,0.18677932,16747 -255948,Cc1csc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)n1,0,0.11401918,21685 -255951,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2F)nc1,0,0.44274613,4311 -255971,CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.13816793,20206 -255986,Cc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.5885557,1724 -256014,COC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.16297977,18486 -256080,O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1,0,0.46090418,3864 -256090,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1,0,0.27704212,10786 -256109,CNc1nc(C)nc(-c2ccccc2O)n1,0,0.362455,6851 -256114,CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21,0,0.37127808,6516 -256117,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.11082027,21855 -256137,O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.19622225,16018 -256149,COc1ccc(NC(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.19612893,16022 -256157,CC1=C(C(=O)OC(C)C)C(c2c[nH]c3ccccc23)n2ncnc2N1,0,0.37684616,6300 -256175,CCc1cc(=O)oc2cc(C)cc(O)c12,0,0.46709055,3753 -256202,CC(C)Cc1cc(C(=O)NCc2ccco2)no1,0,0.22868744,13770 -256217,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl,0,0.21531191,14694 -256272,CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1,0,0.19585384,16042 -256296,CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1,0,0.27370957,10977 -256306,Cc1cc(Nc2c(C)cccc2C)n2nc(C)nc2n1,0,0.28313875,10479 -256322,Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O,0,0.18769844,16676 -256352,CC(=O)N1CCN=C1SCc1c(F)cccc1Cl,0,0.15965465,18732 -256377,CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.20673907,15299 -256379,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.3501531,7276 -256437,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.32199064,8504 -256439,CCCCN1C(=O)C(O)(CC(=O)c2ccccc2OC)c2ccccc21,0,0.44991946,4131 -256467,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1Cl,0,0.081498995,23038 -256476,CCOCCCNC(=O)CN1CCN(Cc2ccccc2C)C1=O,0,0.09772956,22447 -256485,CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1,0,0.4371144,4466 -256489,CCCCCOC(=O)Cn1c(=O)oc2ccccc21,0,0.14837171,19521 -256491,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2Br)n1,0,0.39529994,5645 -256512,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1,0,0.24611673,12637 -256521,COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O,0,0.24423106,12760 -256547,COC(=O)c1c(-c2cccc(OC)c2)csc1N,0,0.41515398,5069 -256549,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.071452715,23300 -256556,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1,0,0.22176933,14243 -256558,CC1=C(C(N)=O)C(c2cccc(O)c2)n2nc(CCCO)nc2N1,0,0.2907147,10061 -256574,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.16477384,18341 -256580,Cc1cccc(C)c1OCC(O)Cn1ccnc1C,0,0.18802832,16649 -256583,COCCCNc1oc(-c2ccccc2F)nc1C#N,0,0.2535869,12155 -256597,COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl,0,0.2978018,9675 -256618,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C(=O)OC)cc1,0,0.15667015,18944 -256623,CCCN1Cc2cccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c2C1=O,0,0.49203742,3215 -256626,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)n1,0,0.06041302,23546 -256660,CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N,0,0.13811703,20211 -256670,COc1cc(NC(=O)c2cc(CC(C)C)on2)c(OC)cc1Cl,0,0.33308384,8037 -256697,Oc1ccc2ccccc2c1CN1CCN(c2ccccc2F)CC1,0,0.4865513,3333 -256702,CCCCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.17807207,17360 -256705,CN(C)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.26466545,11507 -256723,COC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.12958421,20781 -256782,CC(C)c1cc(C(=O)NCc2ccco2)no1,0,0.2187425,14452 -256786,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.1380468,20218 -256791,COc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,0,0.19292556,16270 -256824,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.3174585,8717 -256833,COc1cccc(C2CC(c3c(F)cccc3Cl)n3nc(N)nc3N2)c1,0,0.3242632,8401 -256856,CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C,0,0.24525501,12695 -256862,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.2060564,15348 -256869,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nccs2)o1,0,0.1766565,17457 -256874,O=C(CC1Oc2ccccc2NC1=O)NCc1ccc(Cl)cc1,0,0.3142401,8882 -256879,CC(=O)N1C(C(=O)O)CSC1c1ccc(C)cc1,0,0.13903101,20147 -256941,Cc1cc(Nc2ccc(F)cc2Cl)n2nc(C)nc2n1,0,0.24326274,12819 -256952,CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.09394218,22591 -256957,Cc1ccc(CC2CC(=O)N(c3cc(C)on3)C2=O)cc1,0,0.25183377,12269 -256978,COc1ccc(S(=O)(=O)n2nc(-c3cc(OC)c(OC)c(OC)c3)cc2N)cc1OC,0,0.7776602,360 -256999,O=C(Nc1ccc(Br)cc1F)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.18667738,16754 -257000,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC,0,0.17425334,17629 -257006,CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21,0,0.39763477,5579 -257024,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.12861651,20840 -257025,CN(C)c1oc(-c2ccccc2F)nc1C#N,0,0.25917062,11794 -257046,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(C)C)O2,0,0.1521456,19289 -257085,O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.22073372,14323 -257095,COC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.21100843,14999 -257113,CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.21179289,14931 -257124,Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1F,0,0.45837253,3924 -257134,Cc1ccccc1OCC(O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2537252,12145 -257151,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.2566164,11966 -257164,CC1CCN(Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1,0,0.22698018,13883 -257169,COCCCNC(=O)Cn1ncc2ccsc2c1=O,0,0.1470617,19599 -257200,CS(=O)(=O)c1nncn1-c1ccccc1,0,0.23627126,13265 -257214,COc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1,0,0.576093,1893 -257222,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.30644467,9241 -257227,Cc1cc(NS(=O)(=O)c2ccccc2)no1,0,0.26820835,11287 -257234,COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)c(OC)c1,0,0.13453053,20471 -257264,O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2,0,0.2474465,12555 -257275,CC(C)CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.10439832,22168 -257288,CCc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.28542688,10348 -257297,COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,0,0.28142023,10569 -257301,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1,0,0.38433382,6035 -257306,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1OC,0,0.46946692,3696 -257307,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10426223,22172 -257310,COc1ccc(-n2c3c(cc(C(=O)N4CCC(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.17317751,17690 -257312,COc1ccccc1CCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.2580154,11869 -257330,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.08719378,22865 -257346,Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1,0,0.28312084,10481 -257348,CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1OCC,0,0.25058421,12356 -257383,C=CCn1c(NC(C)c2cc(Cl)ccc2O)nc2ccccc21,0,0.7379345,523 -257387,Cc1ccccc1C(=O)NCCN=C1NS(=O)(=O)c2ccccc21,0,0.23872057,13113 -257388,COc1ccc(Nc2cc(C)nc3nc(C)nn23)c(OC)c1,0,0.2958158,9778 -257416,CCCCN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.18500485,16872 -257421,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.05382686,23626 -257457,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.2698979,11200 -257482,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.19105677,16411 -257499,COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1,0,0.17784502,17376 -257514,O=C(N1CCOCC1)N1CCN(c2ccccc2F)CC1,0,0.22347815,14134 -257525,COC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.19536148,16079 -257532,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)NC1CCCC1,0,0.09078009,22744 -257551,OCCn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.31516445,8833 -257555,O=C(NC(O)C(=O)c1ccccc1)c1cccs1,0,0.23168777,13564 -257556,Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1,0,0.26818332,11288 -257618,COc1ccc(N(CC(=O)Nc2nccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.26612774,11412 -257633,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1,0,0.42560378,4775 -257654,CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1,0,0.3745414,6389 -257659,CCOc1ccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.25050935,12359 -257660,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O,0,0.19716913,15960 -257667,Cn1c(NC(=O)c2cc(Cl)ccc2Cl)cc(=O)n(C)c1=O,0,0.225125,14023 -257673,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.074193776,23248 -257675,CC(C)c1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16052671,18678 -257692,CCCS(=O)(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.27826872,10723 -257707,CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.33352584,8016 -257717,O=C(CSc1ncnc2nc[nH]c12)c1ccc(Cl)cc1,0,0.2755487,10861 -257738,CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC,0,0.22141379,14267 -257743,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NC1CCCCC1,0,0.25911582,11798 -257759,COC(=O)c1ccsc1NC(=O)C1COc2ccccc2O1,0,0.23508027,13347 -257760,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.22561394,13986 -257780,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C1,0,0.11957517,21365 -257786,Oc1c(C(c2ccccc2)N2CCCCC2)sc2ncnn12,0,0.34090322,7684 -257795,Cc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.14485495,19747 -257798,COc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1,0,0.092945665,22647 -257801,Cc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09987211,22355 -257805,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nc2ccccc2o1,0,0.4637317,3814 -257809,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1,0,0.5132423,2804 -257820,O=c1[nH]c2ccccc2n1Cc1ccc(F)cc1,0,0.38267967,6103 -257821,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.6549494,1058 -257832,CCCCCn1c(CCCNC(=O)CC)nc2ccccc21,0,0.16377895,18418 -257861,COc1ccc(C(=O)NC(C)c2nc3ccccc3[nH]2)cc1OC,0,0.48711547,3321 -257868,O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.31463543,8862 -257885,NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.08364817,22980 -257905,C=CCn1c(NCCO)nc2sc3c(c2c1=O)CCC3,0,0.3477037,7356 -257923,CCc1nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.10476161,22153 -257926,CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.12860064,20843 -257930,CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.3229494,8457 -257935,COc1cccc2c(=O)n(CC(=O)Nc3cccc(F)c3)ccc12,0,0.31178895,8992 -257942,Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12,0,0.21455891,14747 -257943,COc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1OC,0,0.29957592,9591 -257945,Cc1nc2sc(C(c3cccs3)N3CCC(C(N)=O)CC3)c(O)n2n1,0,0.20796703,15208 -257976,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CC(C)C)cc12,0,0.14132833,19987 -257991,C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.24658985,12610 -257992,CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1,0,0.11749871,21489 -258005,O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1N1CCOCC1,0,0.6645855,977 -258008,Cc1cc2cc(CNS(=O)(=O)N(C)C)ccc2[nH]1,0,0.29585153,9777 -258013,CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccccc3Cl)oc2C)n1,0,0.46641147,3767 -258014,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1Br,0,0.40343145,5398 -258016,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.37101007,6528 -258022,COC(=O)c1ccsc1NC(=O)C1=COCCO1,0,0.21741265,14551 -258029,CC(C)CCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14931488,19463 -258041,COc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1F,0,0.14374754,19821 -258042,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc1OC,0,0.37511244,6364 -258075,COC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1,0,0.24379723,12798 -258091,CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O,0,0.19715367,15962 -258111,C=C(C)Cn1c(C2CC(=O)N(c3ccccc3F)C2)nc2ccccc21,0,0.3210849,8543 -258122,Cc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)c(C)c1,0,0.39368594,5703 -258127,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC,0,0.07540579,23225 -258136,CCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.12294808,21182 -258146,NC(=O)CSc1cn(CCNC(=O)c2cccs2)c2ccccc12,0,0.139342,20117 -258149,N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)CC1c1ccc(O)cc1,0,0.5575573,2101 -258158,O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.15434347,19139 -258170,COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2,0,0.09881303,22399 -258187,Cc1ccc(S(=O)(=O)NCC(=O)N2CCOCC2)cc1,0,0.14293118,19880 -258194,CCCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.35157892,7221 -258208,C#CCn1c(=NC(=O)c2cccs2)sc2cccc(OC)c21,0,0.40759796,5273 -258243,Cc1ccc2cc(CCNC(=O)CC(C)C)c(=O)[nH]c2c1,0,0.10850559,21968 -258248,Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1,0,0.20791367,15215 -258304,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.4007506,5472 -258310,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(C)ccc1C,0,0.112796195,21752 -258318,Cc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1C,0,0.5134481,2801 -258328,CCC(=O)N=c1sc2c(C)cc(C)cc2n1CC(=O)OC,0,0.28809208,10207 -258335,CCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1,0,0.19780676,15916 -258360,O=C1CC(c2nc3ccccc3[nH]2)CN1c1cccc(C(F)(F)F)c1,0,0.36309946,6826 -258370,CCc1nnc(NC(=O)C2CCCCC2)s1,0,0.20026344,15768 -258384,CCCn1cc(SCC(N)=O)c2ccccc21,0,0.14032783,20056 -258396,CCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19929561,15828 -258405,Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,0,0.047285788,23685 -258415,CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.36229953,6861 -258427,CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.15267365,19261 -258435,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccc(Cl)c1,0,0.51132745,2843 -258436,CCc1nc(SCC(N)=O)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.087482914,22861 -258439,Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,0,0.17996511,17219 -258442,CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1,0,0.24310659,12833 -258456,CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.4667544,3760 -258463,Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.07288221,23267 -258469,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1,0,0.19165957,16367 -258490,COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1OC,0,0.35483068,7107 -258502,O=C(c1ccco1)N1CCN(C(c2cccs2)c2sc3ncnn3c2O)CC1,0,0.19137238,16389 -258511,CCCOC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.13934627,20116 -258525,Cc1cc(O)c(C=Nc2cccc(Cl)c2)c(=O)o1,0,0.4533206,4028 -258534,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)CS(=O)C3)cc1,0,0.28991827,10102 -258540,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1,0,0.15360066,19198 -258549,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.47157753,3651 -258568,CC1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1,0,0.0512793,23654 -258590,CCN1CCN(CC(=O)Nc2cccc(C)c2)C(=O)C1=O,0,0.12351996,21139 -258592,CCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.20470497,15457 -258608,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,0,0.36125293,6903 -258609,CC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.29230395,9969 -258616,OCCN1CCN(c2ncnc3nc[nH]c23)CC1,0,0.15722914,18902 -258680,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1,0,0.19127584,16395 -258699,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)cc1,0,0.13525906,20421 -258713,CCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.18040702,17182 -258734,Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.16721344,18172 -258758,CCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.20787208,15216 -258760,COC(=O)Cn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2ccccc21,0,0.07504652,23232 -258767,CCCCCn1c(CCNC(=O)CCC)nc2ccccc21,0,0.12866871,20837 -258783,CCOC(=O)CSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1,0,0.06116785,23532 -258793,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.35284075,7171 -258796,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCCCC1,0,0.19103034,16412 -258799,CCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16502611,18322 -258803,CCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1,0,0.33727425,7844 -258821,COCCn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14241658,19912 -258847,CCCC(=O)N=c1sc2cccc(F)c2n1C,0,0.37839553,6246 -258863,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(CC)CC)cc1,0,0.45067236,4112 -258865,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.26786143,11305 -258889,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4o3)cc12,0,0.62347,1323 -258899,CCCSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.239533,13060 -258917,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.43018848,4652 -258918,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,0,0.12029984,21331 -258925,COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.14488837,19745 -258932,Cc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1,0,0.1921805,16331 -258935,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,0,0.23109189,13596 -258938,CC1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC(C)O1,0,0.068488754,23373 -258953,COC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,0,0.5108259,2858 -258957,Oc1c(C(c2ccc(F)cc2)N2CCc3ccccc3C2)sc2ncnn12,0,0.48141146,3428 -258966,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4)CC3)c(O)n2n1,0,0.38923156,5859 -258968,CCC(C(=O)OC)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.23170377,13562 -258976,CC(C)C(=O)N=c1sc2cc(F)cc(F)c2n1C,0,0.24640507,12614 -258982,CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.23036973,13650 -258996,COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2c1,0,0.23317374,13454 -259002,Cc1cccc(CSc2ncnc3nc[nH]c23)c1,0,0.24859686,12487 -259003,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12,1,0.3603912,6931 -259006,CCOc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12,0,0.67881906,879 -259016,CCSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.24916331,12447 -259024,CCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1,0,0.37543115,6353 -259027,CCC(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.31485116,8851 -259037,Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1,0,0.43126208,4623 -259063,CCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.36160994,6889 -259106,O=C(CS(=O)(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)N1CCOCC1,0,0.17708193,17425 -259117,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1,0,0.35497534,7099 -259122,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2)c2ccccc21,0,0.32354724,8430 -259133,CCc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)s1,0,0.3971189,5593 -259141,CCSc1nnc(NC(=O)c2ccccc2)s1,0,0.22194499,14228 -259175,CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C,0,0.36902452,6617 -259182,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,0,0.16850822,18066 -259194,CCCC(=O)NCCCc1nc2ccccc2[nH]1,0,0.16411333,18396 -259196,COC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.13416061,20491 -259197,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.18859276,16593 -259200,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC,0,0.094752565,22563 -259205,CCOc1ccc(N=Cc2c(O)cc(C)oc2=O)cc1,0,0.40253952,5424 -259210,CCCCn1c(CCNC(=O)CC)nc2ccccc21,0,0.16041155,18685 -259241,Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1,0,0.19796349,15899 -259256,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.35122585,7235 -259262,O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCC1,0,0.18149157,17107 -259284,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1C,0,0.4588309,3918 -259331,COC(=O)c1ccc(CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)o1,0,0.11273823,21756 -259334,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCc1ccco1,0,0.24920683,12442 -259336,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1,0,0.2772733,10774 -259338,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0,0.22154775,14262 -259390,CCCC(=O)NC(C)c1nc2ccccc2n1CC,0,0.2512426,12307 -259412,CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.45645988,3970 -259423,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.38613528,5963 -259445,CC1CCCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1,0,0.029849002,23749 -259460,Cc1cccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c1,0,0.4732465,3611 -259467,COc1cccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1,0,0.16806507,18102 -259471,Cc1ccnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.22522534,14013 -259472,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2,0,0.2281999,13807 -259489,COC(=O)C1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.17256801,17737 -259542,Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2[nH]1,0,0.27642712,10820 -259564,COc1ccc2nnc(-c3ccccc3)n2n1,0,0.3263964,8311 -259570,CCN(C(=O)c1sc(N)c(C#N)c1C)C1CCCCC1,0,0.1114566,21821 -259577,COC(=O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.18819737,16628 -259581,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.09538968,22535 -259625,COc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1OC,0,0.27710506,10781 -259636,Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.32253116,8480 -259661,CCC(=O)Nc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.44281688,4310 -259665,Fc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1,0,0.22083592,14312 -259671,CCCCOc1ccc(-c2ncc(Cl)cn2)cc1,0,0.28899705,10154 -259672,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccco2)c1,0,0.21467465,14738 -259718,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3)cc2)nc(OC)n1,0,0.43278775,4576 -259756,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1,0,0.29986355,9575 -259763,CN(C)C(=O)Nc1cnc2ccccc2c1,0,0.07767568,23160 -259764,COC(=O)c1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.16530083,18304 -259790,COC(=O)CSc1nnc(SCc2ccccc2)s1,0,0.19431064,16160 -259808,COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC,0,0.34611323,7426 -259818,COC(=O)c1sccc1NC(=O)c1ccc(Br)o1,0,0.16902019,18018 -259827,CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,0,0.46222678,3843 -259832,Cc1cc(=O)[nH]c(-c2ccccc2O)n1,0,0.50013125,3057 -259839,O=C(NCc1cccnc1)c1ccccc1Br,0,0.2102701,15060 -259841,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1,0,0.22228584,14212 -259848,CCc1nccn1S(=O)(=O)c1cc(Br)ccc1OC,0,0.37774453,6271 -259862,O=c1nc(-c2ccccc2)cc(-c2ccccc2)[nH]1,0,0.55074143,2203 -259873,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1,0,0.28092903,10589 -259874,CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.25343877,12166 -259876,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.180394,17185 -259885,Nc1cc(C(=O)c2cccs2)ccc1Cl,0,0.43339258,4557 -259886,Cn1c(=O)c2c(-c3ccccc3)n(C3CCCCC3)cc2n(C)c1=O,0,0.22161518,14252 -259896,Cc1cccc(OCCOCCN2CCOCC2)c1C,0,0.17679846,17446 -259899,CCCOC(=O)Nc1ccccc1C(N)=O,0,0.18786405,16659 -259903,Cc1ccc(-c2noc(COc3ccccc3C)n2)cc1,0,0.23183717,13547 -259928,CCN(CC)CCNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.19159628,16373 -259932,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccn1,0,0.1667192,18194 -259940,CC(C)CC(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.15558098,19044 -259946,CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C,0,0.29477587,9836 -259953,COc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.45573092,3987 -259971,CCC1SC(=NC(=O)c2ccc(Cl)c(Cl)c2)NC1=O,0,0.26453114,11514 -259987,CCCCNC(=O)Nc1cc(C(=O)OC)ccc1C,0,0.11240823,21780 -260001,Cc1cc2ccccc2cc1CN1CCOCC1,0,0.33162144,8092 -260012,CCCCCCP(=O)(O)c1ccccc1,0,0.2971252,9711 -260018,CC/C(=N\O)c1ccc(O)c(OC)c1,0,0.29900303,9616 -260020,Nc1cccc(C(=O)Nc2ccc(N)cc2Cl)c1,0,0.44347602,4297 -260027,Brc1ccc2nc3c(n2c1)CCCC3,0,0.32149443,8521 -260040,CCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3,0,0.33114257,8105 -260041,CCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1,0,0.16149879,18604 -260043,COc1cc(-c2nc(-c3ccncc3)no2)cc(OC)c1OC,0,0.34340513,7565 -260046,COc1ccc(Cc2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.18138303,17121 -260058,CCC(=O)Nc1c(C)ccc2nsnc12,0,0.33687147,7860 -260063,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C,0,0.06811664,23382 -260067,O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,0,0.23516978,13341 -260099,COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.20836248,15182 -260101,COC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.22015578,14360 -260105,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1,0,0.16933501,17993 -260120,CCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.17241323,17750 -260121,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC,0,0.3721862,6484 -260138,CCN(CC)S(=O)(=O)c1cc(Br)ccc1OC,0,0.23032625,13656 -260146,CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1,0,0.34094605,7680 -260160,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C12C(=O)Nc1ccccc12,0,0.25339422,12172 -260179,O=P(CO)(Cc1ccccc1)Cc1ccccc1,0,0.37161428,6503 -260188,O/N=C1/CC/C(=N\O)c2nn(-c3ccccc3)nc21,0,0.63962305,1177 -260190,COc1cccc(OC)c1OCCCN1CCOCC1,0,0.20870876,15163 -260201,CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1,0,0.2249799,14031 -260204,C=C(C)COc1ccc2oc(C)c(C(=O)OCCOC)c2c1,0,0.3183801,8670 -260232,CCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1,0,0.1791782,17274 -260247,CCOC(=O)CON1C(=O)C(C)(C)N(OCC(=O)OCC)C(=O)C1(C)C,0,0.19222277,16327 -260259,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1,0,0.43371552,4549 -260292,CC(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)c(NC(C)=O)c1,0,0.15263516,19264 -260299,CCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,0,0.21900313,14431 -260315,Cn1c(CNc2ccccc2)nc2ccccc21,0,0.38288933,6094 -260334,CCOC(=O)c1nc(N)sc1C(=O)OCC,0,0.11439079,21668 -260391,NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)CC1,0,0.12493807,21059 -260444,COc1ccc(CSc2nnnn2C)cc1F,0,0.15246412,19273 -260466,N#CCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.31546548,8815 -260487,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)cc1,0,0.32167453,8513 -260514,CS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.16880365,18041 -260516,CC(C)COC(=O)Nc1nnc(COc2ccccc2)s1,0,0.25010872,12379 -260526,COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.25323188,12177 -260573,COc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.20074902,15741 -260580,Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0,0.5562551,2119 -260587,C=CCc1cc(/C=N/n2cnnc2)cc(OCC)c1O,0,0.46649635,3764 -260599,O=C(NCCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccccc1,0,0.1594454,18751 -260610,CCOc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.23245862,13506 -260612,CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3,0,0.20270339,15590 -260616,COc1ccc(N2C(=O)CC(NCc3cccc(F)c3)C2=O)cc1,0,0.24352479,12807 -260638,CCc1nc(SCC(=O)c2ccc(C)c(C)c2)n[nH]1,0,0.3255235,8347 -260643,COc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.12888856,20826 -260655,COc1ccc(OC)c(N2C(=O)CC(C(C)c3ccccc3)C2=O)c1,0,0.48867643,3290 -260675,CCc1nnc(SCc2ccc(OC)c(Br)c2)n1N,0,0.15367888,19193 -260698,COc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1,0,0.21617581,14632 -260703,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.26521954,11473 -260705,O=C(NC1CCCCC1)c1ccc(Br)o1,0,0.17569819,17525 -260706,O=C(c1cccs1)N(C(=O)c1cccs1)c1ccccn1,0,0.25724873,11926 -260711,CCSc1nnc(C)c2ccccc12,0,0.20990096,15091 -260713,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1,0,0.2244285,14067 -260740,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)n1,0,0.22606957,13954 -260746,COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccc(C)cc1,0,0.34955174,7294 -260749,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.17255515,17739 -260754,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=N,0,0.21701491,14573 -260763,O=C(Nc1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.38334358,6078 -260765,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1,0,0.08943204,22788 -260770,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.28412646,10431 -260773,N/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/O,0,0.1839838,16942 -260792,CCCC(=O)c1cc(F)c(N2CCN(CCC#N)CC2)cc1C,0,0.26053926,11718 -260811,CCCCOc1ccc(C2(C)CC(=O)NC2=O)cc1,0,0.28025135,10626 -260813,O=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1,0,0.1813552,17122 -260819,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C2=C(CCCC2=O)N1,0,0.59455127,1662 -260820,CCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1,0,0.34839502,7335 -260829,CC(CC1C(C#N)=C(N)OC2=C1C(=O)CCC2)c1ccccc1,0,0.2845247,10409 -260831,CCOC(=O)C(Cc1c(F)cccc1F)(NC(C)=O)C(=O)OCC,0,0.18479046,16885 -260855,CC(C)(C)NC1=CC(=O)OC12CCCCC2,0,0.29543155,9804 -260858,CC1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.21638702,14615 -260875,CSc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1,0,0.3536868,7136 -260898,CCN(CCC(=O)Nc1cc(OC)cc(OC)c1)Cc1ccccc1,0,0.17017381,17930 -260936,CC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)NC(=O)N1,0,0.21263187,14874 -260956,COc1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.4168663,5021 -260970,O=C(O)CCn1c(SCc2ccccc2)nc2ccccc21,0,0.24067011,12997 -260980,CCOC(=O)c1cnc2c(C)cccc2c1NCCN1CCOCC1,0,0.39568183,5634 -260981,CCSC(C)CC1C/C(=N/O)c2c(C)noc2C1,0,0.28855148,10176 -261018,O=C(NCC1CCCO1)c1cccs1,0,0.25091782,12333 -261019,CCC(Oc1ccccc1)C(=O)Nc1ccccc1OC,0,0.1165144,21538 -261022,Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F,0,0.28824377,10199 -261030,O=C(c1cccnc1)N1CCc2ccccc21,0,0.25971863,11766 -261055,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1,0,0.29815263,9655 -261081,O=C(NCCO)c1ccc(Cl)c(Cl)c1,0,0.28859645,10174 -261090,COCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.16885884,18033 -261141,CCCCOc1cccc(C2(C(=O)O)CCCC2)c1,0,0.2706438,11164 -261145,N#CC1=C(N)SC(N)=C(C#N)C1Cc1ccccc1,0,0.3259882,8328 -261150,COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1,0,0.056592394,23589 -261162,CCCOC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.12206963,21225 -261190,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1,0,0.3383247,7800 -261198,CC(C)OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.074599035,23238 -261217,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,0,0.4372788,4460 -261229,COc1cccc(OC)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.23177437,13553 -261257,CCCCOc1ccc(CN2CCN(CCO)CC2)cc1,0,0.2888722,10161 -261264,COc1ccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(OC)c1,0,0.43798438,4443 -261282,COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22999017,13683 -261283,CC(=O)N(C(C)=O)c1ncc2c([nH]c3ccccc32)c1C#N,0,0.42524222,4784 -261297,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2,0,0.22244273,14204 -261329,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(F)F)NC(=O)N1,0,0.40632027,5297 -261354,CCCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.24412723,12768 -261355,CCO/C(C)=C1\C(=O)N(CC)c2ccccc21,0,0.44141072,4347 -261367,O=c1c2ccccc2nc(-c2ccccc2)n1-n1cccc1,0,0.59372544,1669 -261390,CC(=N)C1=C(O)CC(C)(C)CC1=O,0,0.0780967,23153 -261391,CC(C)n1c(C(O)c2ccccc2)nc2ccccc21,0,0.39900866,5530 -261396,Cc1c(Br)cc(-c2nnco2)cc1Br,0,0.28491765,10385 -261420,O=CNc1ccccc1Oc1ccccc1,0,0.49450564,3174 -261427,CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.33803153,7809 -261462,O=C(CCC1CCCC1)N1CCN(C(=O)COc2ccccc2)CC1,0,0.08351593,22983 -261506,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1,0,0.17346716,17670 -261518,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.102020614,22259 -261546,CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1,0,0.39206576,5748 -261549,Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)c(O)c1,0,0.61482364,1421 -261560,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.21816662,14496 -261573,c1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.28276643,10498 -261584,C=CCc1ccccc1OCC(O)Cn1ccnc1C,0,0.261864,11654 -261589,COc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.6257964,1303 -261590,COc1cccc(NC(=O)c2ccco2)c1,0,0.2424071,12877 -261592,CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1N,0,0.20757811,15231 -261601,CCCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.38802066,5906 -261653,Cc1cc2ncn(CC(O)COC3CCCCC3)c2cc1C,0,0.17701817,17430 -261657,CCNc1nnc(-c2ccccc2OC)s1,0,0.28799766,10212 -261658,CCNc1nc(NCC)nc(Nn2cnnc2)n1,0,0.2279246,13824 -261669,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.37655327,6311 -261671,C=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.2330048,13468 -261689,COc1ccc2nc(C)c3c(c2c1)OC(C)C3,0,0.5021078,3013 -261698,COc1cc(-c2ccccc2)nc(N)n1,0,0.4363106,4480 -261746,CCCCN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.12234117,21214 -261750,COc1ccc2[nH]c(C)c(CN3CCC(C)CC3)c(=O)c2c1,0,0.42010194,4924 -261786,COc1cccc(NC(=O)N2CCOCC2)c1,0,0.18091641,17142 -261788,Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],0,0.4900363,3256 -261792,CCc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.14996022,19426 -261793,COc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.075017445,23233 -261796,CC(C)(C)P(=O)(CO)c1ccccc1,0,0.33531475,7931 -261802,CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(C)(=O)=O,0,0.41543698,5060 -261805,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1,0,0.21158603,14953 -261835,COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.37414315,6405 -261852,CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N2CCCC2)c1C,0,0.21968047,14385 -261876,COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O,0,0.22508939,14025 -261890,COC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.28824583,10198 -261896,CCNc1nc(Oc2ccc(C(=O)OCC)cc2)nc(SC)n1,0,0.36123326,6905 -261899,COc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.26749223,11329 -261909,C=CCNC(=O)CCCOc1cccc(C)c1,0,0.26852235,11269 -261959,Nc1nonc1/C(=N/O)N1CCN(CCO)CC1,0,0.1607144,18666 -261978,CN(C)C=Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.7049712,713 -261994,Fc1cccc(Cl)c1CSc1nnnn1-c1ccc2c(c1)OCO2,0,0.10903521,21932 -262007,COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,0,0.22784536,13826 -262032,CCCCS(=O)CC(COc1ccc(Cl)cc1)OC(=O)c1ccccc1,0,0.26763645,11318 -262034,CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1,0,0.29554218,9796 -262056,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.17918922,17271 -262075,CC1(C)C(c2ccccc2)=[N+]([O-])CN1O,0,0.29751706,9692 -262079,COc1ccc(C)cc1NC(=O)c1ccoc1C,0,0.3961858,5622 -262080,[O-]/[N+](=C\c1ccncc1)c1ccc(Br)cc1,0,0.40252137,5425 -262084,O=C(O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.19426534,16164 -262093,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccccc4)C3)cc2)n1,0,0.23858868,13122 -262115,COc1ccc(Cl)cc1NC(=O)C1CCCO1,0,0.20479408,15447 -262117,CCN(CC)C(=O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.15897618,18786 -262142,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1380396,20221 -262147,CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.3741998,6402 -262157,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3N2)cc1OC,0,0.17068528,17894 -262171,Cc1nc2scc(-c3cccs3)c2c(=O)o1,0,0.49771228,3116 -262186,O=C(O)CCCNC(=O)c1cncc(Br)c1,0,0.1277743,20899 -262252,O=C(NC1CCCCCCC1)c1c(O)c2ccccc2[nH]c1=O,0,0.3455687,7452 -262254,CNc1oc(-c2ccccc2)nc1C#N,0,0.24851927,12493 -262272,CCCCOC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23754029,13183 -262302,CCCOc1ccc(C(=O)NCc2ccco2)cc1,0,0.2129932,14854 -262316,CCOC(=O)Cc1csc(NC(=O)CC)n1,0,0.14312261,19868 -262335,CC(C)=CCCC(C)CN(C)CCc1ccccn1,0,0.3391439,7761 -262336,CCCCNC(=O)CSc1nccn1Cc1ccccc1,0,0.12303158,21175 -262347,CCNC(=O)c1c(C)nc2ccccn12,0,0.24503773,12714 -262354,O=C1C(=O)N(CCCn2ccnc2)C(c2cccnc2)/C1=C(/O)c1ccc(F)cc1,0,0.1752627,17559 -262371,Cc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl,0,0.10031514,22330 -262376,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.45912427,3911 -262390,Cc1cc(C)n(S(=O)(=O)c2ccc3ccccc3c2)n1,0,0.5735247,1914 -262391,O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3,0,0.22834569,13793 -262426,CC1CN(C(=O)N(C)C)CCN1C(=O)N(C)C,0,0.27332088,11008 -262429,O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12,0,0.717346,641 -262433,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)c1,0,0.28459984,10403 -262434,COc1ccc(C(=O)Oc2ccc(/C=N/O)cc2)cc1,0,0.6029477,1559 -262455,CC1CCCN(C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1,0,0.10590423,22088 -262457,CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.83683217,182 -262477,CCCC(=O)NCCCCNC(=O)CCC,0,0.16750681,18148 -262503,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)cc1,0,0.5852813,1763 -262536,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1,0,0.3808403,6160 -262543,CN1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.23661934,13243 -262594,COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1,0,0.42234114,4866 -262595,CC(CCc1ccccc1)C(=O)NO,0,0.23301482,13467 -262612,CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)N3CCOCC3)cc12,0,0.3837557,6057 -262633,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.403852,5385 -262635,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1,0,0.18629564,16780 -262670,CC(O)c1c(OCc2ccccc2)ncnc1OCc1ccccc1,0,0.38950565,5843 -262697,CCN(Cc1ccccc1)Cc1c(F)cccc1F,0,0.28290665,10492 -262700,CCS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.18547098,16835 -262715,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1666027,18203 -262718,CCCOc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.22229996,14211 -262726,O=C(NCc1ccco1)Nc1ccc(Br)cc1,0,0.29249215,9950 -262731,Cc1ccccc1NC(=O)C1CC(Cl)=CCC1C(=O)O,0,0.19152217,16378 -262744,CC1(C)CC(=O)C(C=NCC2CCNCC2)=C(O)C1,0,0.062707335,23501 -262754,COc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,0,0.36522466,6755 -262763,COC(=O)c1cc(OC)c(OC)cc1-n1cnc2cc(OC)c(OC)cc2c1=O,0,0.55996555,2077 -262770,CC(=O)Oc1ccccc1C(=O)Oc1ccc(/C=N/n2cnnc2)cc1,0,0.2723262,11065 -262785,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)c(OC)c1OC,0,0.14588548,19681 -262791,CC1NC(=O)NC1CCCCC(=O)O,0,0.12883005,20829 -262799,CCOC(=O)c1ccc(NS(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.20870723,15164 -262804,Cc1cc(C)nc(SC(C)C(=O)O)n1,0,0.25592008,11996 -262805,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1F,0,0.16016716,18702 -262818,COc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1,0,0.5171477,2738 -262833,CS(=O)(=O)NCCCc1ccccc1,0,0.26094133,11695 -262844,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.15915658,18769 -262848,CCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1,0,0.41191703,5156 -262854,NC(=O)SCC(=O)Nc1cccc(Cl)c1,0,0.23595436,13293 -262862,CCOc1ccccc1N1CCN(S(=O)(=O)CC)CC1,0,0.2709728,11145 -262885,CCCC12CN3CC(CCC)(CN(C1)C3C(O)C(O)C(O)CO)C2=O,0,0.2965773,9744 -262889,COC(=O)c1c(C(=O)OC)c2n(c1C)CCC2,0,0.20252147,15605 -262895,CCOC(=O)c1[nH]c(=O)[nH]c1CSCCO,0,0.1666304,18202 -262908,Cc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1,0,0.13360268,20528 -262926,CC(=O)c1c(NC(=O)C(C)C)nc(C)nc1-c1ccccc1,0,0.25405046,12126 -262948,CCN(CC)CCNC(=O)c1ccccc1C(=O)c1ncc[nH]1,0,0.14227112,19921 -262949,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.4315505,4615 -262952,OC(CNCc1ccco1)COc1ccccc1,0,0.35404673,7130 -262966,Fc1ccc(CN2CCCCCC2)c(F)c1,0,0.18250774,17041 -262971,CCOc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.119234785,21387 -262976,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC,0,0.2512252,12310 -262984,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.68767506,826 -263002,CC1SC(c2cccc(Cl)c2)NC1=O,0,0.31956393,8612 -263010,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1OC,0,0.20198378,15653 -263018,Fc1ccccc1CSc1nc2ncccc2[nH]1,0,0.15874358,18798 -263022,Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1,0,0.4720716,3638 -263040,CCOC(=O)C1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.05604332,23599 -263050,Cc1ccsc1CN1CCN(c2ccccn2)CC1,0,0.23729919,13200 -263056,CCN(CC)C(=O)c1cc2sc3ccccc3c2s1,0,0.4563079,3974 -263093,CSc1cnn(-c2ccccc2)c(=O)c1SC,0,0.40081346,5467 -263106,CN1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.124591984,21082 -263132,CCCCc1nnc(SCc2ccc(OCC)cc2)n1N,0,0.18004836,17212 -263134,CC(=O)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12,0,0.6109052,1463 -263161,Cc1ccccc1OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F,0,0.21035023,15052 -263163,COC(=O)Cc1ccc2c3ccccc3n(C)c2c1,0,0.47580373,3557 -263174,O=C(NCCCNC(=O)c1ccco1)c1ccco1,0,0.19790268,15906 -263175,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccco1,0,0.08391207,22971 -263178,CCOc1cc(/C=N/n2cnnc2)ccc1O,0,0.18270305,17032 -263216,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1,0,0.23070395,13627 -263224,Brc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.38509786,6004 -263271,CCOC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.24275874,12854 -263296,C=C(C)Cn1c(-c2ccccc2)nc2ccccc21,0,0.3990738,5525 -263302,COc1ccc(NC(=O)c2oc3ccccc3c2C)c(OC)c1,0,0.49117103,3231 -263307,COC(=O)C1=C(C)Nc2nnnn2C1c1cc(OC)ccc1OC,0,0.28830582,10194 -263323,Cc1c(=O)n(OCc2ccccc2)c2ccccc2[n+]1[O-],0,0.38490942,6015 -263324,CCCCCCNC(=O)C(C(=O)OCC)C1CCCCC1,0,0.19755757,15937 -263345,Cc1ccc(OCc2occc2C(=O)O)cc1,0,0.2102352,15062 -263352,CCC(C(=O)Nc1nccs1)c1ccccc1,0,0.36422572,6789 -263358,O=C(O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,0,0.118170716,21450 -263415,CCN1C(=O)/C(=C2/C=CC=CN2C)OC1=S,0,0.3275459,8253 -263423,Cc1ccc(NC(=O)C(C)N2CCOCC2)c(C(=O)c2ccccc2)c1,0,0.21255907,14884 -263437,CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC)cc1,0,0.11121411,21832 -263458,CC(=O)NCCSC(=O)c1ccc(F)cc1,0,0.11571485,21583 -263464,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1,0,0.58889204,1717 -263469,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(-n3nc(C)cc3C)n2)cc1,0,0.20272554,15589 -263470,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1,0,0.6605661,1013 -263485,CCc1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O,0,0.2483709,12501 -263491,CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.52097386,2678 -263505,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,0,0.41537222,5063 -263514,CCOC(OCC)P(=O)(C(C)C)C(C)C,0,0.39310336,5719 -263518,CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc42)CCC31,0,0.35368323,7137 -263527,CS(=O)(=O)N(Cc1ccccc1)c1ccccn1,0,0.29772842,9680 -263529,O=c1[nH]c2ccccc2nc1C(F)(F)C(F)F,0,0.34119275,7669 -263533,CC(=O)Nc1ccccc1NC(=O)C(F)(F)F,0,0.24528915,12691 -263538,CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21,0,0.26407883,11540 -263551,CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.12857695,20844 -263556,CCOCCOC(=O)c1cccc(NC(=O)OCC)c1,0,0.14731583,19585 -263568,Cc1nn(C)cc1CN(C)C(=O)c1sc2cccc(Cl)c2c1Cl,0,0.39806634,5561 -263572,O/N=C/c1c[nH]c2ccccc12,0,0.4537481,4012 -263581,CCN=C(NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O,0,0.080244996,23083 -263589,CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C,0,0.29178342,10002 -263628,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,0,0.25356564,12157 -263663,CCCCCC(=O)Nc1cc(N(C)C)nc2ccccc12,0,0.43444696,4535 -263667,CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(OCC)cc3)CC2)cc1,0,0.19768856,15927 -263682,Cn1c(=O)c(C(=O)NC2CCCCCCC2)c(O)c2ccccc21,0,0.443926,4282 -263688,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccn1,0,0.30791625,9179 -263690,COc1ccc(C2(C(N)=O)CCCCC2)cc1OC,0,0.25391296,12134 -263696,COc1ccc(C2CC(=O)C(C=NCCO)=C(O)C2)cc1OC,0,0.2053411,15398 -263731,COc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1,0,0.25025803,12369 -263760,CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16527936,18305 -263761,C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1,0,0.5658314,2003 -263779,COc1ccc(C(C)(C)C)cc1NC(=O)C1CC=CCC1C(=O)O,0,0.14196326,19938 -263790,CCCCOC(=O)Nc1ccccc1C(N)=O,0,0.22371726,14114 -263818,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1,0,0.2766039,10806 -263826,COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1,0,0.34023103,7706 -263841,COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.3835253,6069 -263848,CCCCP(=O)(CCCC)c1ccccc1C(=O)O,0,0.086230926,22902 -263852,COc1ccc(CC(=O)c2cc(OC)c(OC)cc2CC(=O)O)cc1OC,0,0.33785468,7820 -263858,CCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3,0,0.25495338,12060 -263864,CN(C)CCCNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1,0,0.21481004,14729 -263873,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(N)=O,0,0.37602055,6331 -263878,C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3,0,0.41879213,4965 -263880,CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12,0,0.37614378,6324 -263885,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.20857483,15172 -263888,Cc1cccnc1-n1c(-c2ccco2)nc2ccccc2c1=O,0,0.40587863,5317 -263894,COc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.11615615,21564 -263909,COCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.14407776,19801 -263915,CCOC(=O)C1CCc2nc3ccccc3c(=O)n21,0,0.15466456,19113 -263917,CCOC(=O)C1=C(SCC(=O)Nc2ccccc2)NC(=O)C(C#N)C12CCCCC2,0,0.29796866,9667 -263918,CC(C)C(CO)NC(=O)CC(=O)NC(CO)C(C)C,0,0.17458542,17597 -263942,O=C(O)c1ccc(OC2CSC2)cc1,0,0.08009843,23090 -263947,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(C)(=O)=O)cc1,0,0.2923771,9961 -263951,CCC(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.3775327,6276 -263958,COCCCNC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.19856538,15864 -263967,COc1ccccc1N1CCN(C/C(C)=C/c2ccccc2)CC1,0,0.37986943,6203 -263985,CC(CC#CCN1CCOCC1)OCCC#N,0,0.20242895,15616 -263988,CCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.3932167,5714 -263992,CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1,0,0.30101636,9512 -264010,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccco1,0,0.29118747,10038 -264015,CC(C)N(C(C)C)S(=NS(=O)(=O)c1ccccc1)N(C(C)C)C(C)C,0,0.3205886,8566 -264019,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1,0,0.5908625,1703 -264029,CC(Oc1ccccc1)C(=O)N1CCCc2ccccc21,0,0.31693202,8752 -264042,CC(C)Oc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.3947349,5672 -264055,COCCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.13112807,20696 -264060,CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.25586784,11998 -264063,COc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1,0,0.22394995,14100 -264079,CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1,0,0.35204262,7201 -264086,CC(=O)c1cc(Cl)ccc1OC(=O)c1ccco1,0,0.25131896,12299 -264091,COc1ccccc1-c1nc(-c2ccc(Br)cc2)no1,0,0.32618508,8319 -264095,c1cncc(-c2noc(-c3ccco3)n2)c1,0,0.25778958,11892 -264106,COc1ccc(C2(CNC(C)=O)CCCC2)cc1OC,0,0.23010655,13676 -264107,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC2)s1,0,0.38502693,6008 -264129,O=C(c1ccccc1)c1cc(F)c(N2CCOCC2)cc1Cl,0,0.37507996,6365 -264132,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1,0,0.26624155,11403 -264146,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCOCC1,0,0.4170411,5016 -264167,CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.2853694,10352 -264193,COc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1,0,0.17801851,17365 -264231,CSc1cccc(NC(=O)Nc2ccccc2)c1,0,0.29778194,9677 -264246,CCCCc1ccc(NC(=O)CC(C)=O)cc1,0,0.13118507,20692 -264260,CCOc1cc(C(=O)NCCOC)cc(OCC)c1OCC,0,0.31569794,8798 -264262,COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1,0,0.16269742,18502 -264284,O=C(COc1ccccc1Cl)Nc1ccc(Cl)cn1,0,0.29057333,10065 -264290,O=c1c(/C=N/O)c(Nc2ccccc2)nc2ccccn12,0,0.64191943,1152 -264301,CCc1c(C)nc2[nH]nc(-c3ccccc3)n2c1=O,0,0.43542206,4503 -264303,COCCNC(=O)CSc1ccc(C)cc1,0,0.14372875,19822 -264314,CCN(CC)CCN(CC)Cc1ccccc1Br,0,0.32399076,8412 -264342,CC(C)CC12CN3CCN(CC(C3)/C1=N/O)C2,0,0.2515206,12281 -264354,CCOC(=O)C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1,0,0.07546615,23221 -264373,CCOC(=O)c1ccc2[nH]c(C)cc(=O)c2c1,0,0.2804578,10616 -264395,O=C(COc1ccccc1F)c1ccc(O)cc1O,0,0.37288868,6451 -264401,COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1,0,0.5834283,1789 -264408,CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.45092538,4099 -264416,O=C1CC(c2ccccc2)CC(O)=C1C=NCCCO,0,0.29071885,10060 -264424,CC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1,0,0.20828441,15187 -264425,CCOc1ccc(N2Cc3ccccc3C2)cc1,0,0.4090552,5231 -264435,O=C1NC(c2cccs2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1,0,0.33614215,7894 -264447,Cc1cc(C)cc(OCC(=O)NCC2CCCO2)c1,0,0.19313087,16253 -264460,Cc1c(NC(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.13843796,20188 -264495,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.15540256,19060 -264502,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)NC(=O)N1,0,0.16597757,18258 -264509,CC(C)(C)NCCCCOc1ccc(F)cc1,0,0.24205726,12906 -264518,Brc1ccc2ncnc(NCc3ccco3)c2c1,0,0.5078993,2907 -264533,Cc1cc(OCC(=O)NCCO)cc(C)c1Cl,0,0.18968982,16526 -264534,COc1ccc(OC)c(C(C)NC(=O)c2ccco2)c1,0,0.1684508,18072 -264547,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCC)cc1,0,0.104878426,22148 -264553,C=CCOC(=O)CC(NC(=O)c1ccccc1)c1ccccc1,0,0.21766181,14531 -264557,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,0,0.26420048,11531 -264560,CCCC(C)C(=O)NCc1ccccc1OC,0,0.17421761,17631 -264561,O=P(O)(COc1ccccc1)COc1ccccc1,0,0.31181663,8991 -264573,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cccc(Br)c1,0,0.3119524,8986 -264574,CC(NC(=O)CSc1ncnc2nc[nH]c12)c1ccccc1,0,0.21159257,14950 -264575,NS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.32240817,8489 -264580,CCc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.17382906,17654 -264584,Fc1ccc(CN2CCCCCCC2)cc1F,0,0.15629339,18983 -264589,COc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1,0,0.29044637,10068 -264607,COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.294199,9863 -264608,Clc1ccc(-c2noc(COc3ccccc3)n2)cc1,0,0.20469181,15458 -264613,COc1ccc(Nc2cccccc2=O)cc1,0,0.45026645,4119 -264619,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.099741064,22361 -264644,O=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1,0,0.15958208,18742 -264658,CC(NC(=O)c1ccccc1Cl)C(=O)O,0,0.199397,15818 -264681,CCC(C)c1ccc(NC(=O)C2CC2)cc1,0,0.16177341,18577 -264688,COc1ccc(NC(=O)C2CCCNC2)cc1OCC(C)C,0,0.20724846,15257 -264718,O=C(Nc1ccc(N2CCCCC2)cc1)c1cncc(Br)c1,0,0.28720167,10244 -264722,Cc1nonc1NC(=O)c1ccccc1Br,0,0.30278862,9428 -264734,COCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.24932128,12437 -264738,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1,0,0.07239119,23281 -264779,COc1ccc(C(N)=O)cc1NC(=O)c1cccc(F)c1,0,0.33852574,7786 -264787,CCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F,0,0.41477463,5078 -264793,Cc1cc(-c2ccccc2)c(C#N)c(N)n1,0,0.57260215,1923 -264823,CC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.2868171,10270 -264828,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1,0,0.3190482,8637 -264831,Cn1c(-c2cc(Br)ccc2O)n[nH]c1=S,0,0.278026,10736 -264835,COc1cc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1,0,0.20128235,15700 -264853,O=S(=O)(NC1CCCCC1)c1ccc(Br)cc1,0,0.11684188,21523 -264864,COc1ccc(N=C(C)C2=C(O)COC2=O)cc1,0,0.3575021,7008 -264879,COc1nc(NCc2ccc(Cl)cc2)nc(OC)n1,0,0.45738694,3949 -264882,O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.17421934,17630 -264928,CC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.1835343,16977 -264943,Cc1nnc(NC(=O)c2cccc(F)c2)s1,0,0.18655214,16758 -264949,CCCCCCOC(=O)c1ccccc1N,0,0.25417548,12115 -264957,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)O,0,0.20967345,15105 -264977,COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC,0,0.5220497,2654 -264978,COc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.08149389,23039 -264993,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cccnc1,0,0.19348438,16225 -264997,COc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1OC,0,0.14194137,19942 -265008,CC(/C=C/c1ccccc1)=N/O,0,0.57207966,1929 -265024,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1OC,0,0.4493075,4150 -265053,Cc1cccc(OCCSc2cc(C)nc(N)n2)c1,0,0.35134488,7230 -265079,COc1ccc(C(=O)c2ccc(OC)c(N)c2)cc1N,0,0.5642973,2027 -265082,CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C,0,0.28592578,10319 -265092,O=C(O)COc1ccc2c(c1)CCCC2,0,0.16948551,17981 -265095,COC(=O)CSc1nnc(-c2ccncc2)o1,0,0.10315742,22212 -265098,COCC(C)NC(=O)c1ccc(N(C)C)cc1,0,0.34305105,7580 -265112,Clc1ccccc1OCCCCn1ccnc1,0,0.34272617,7598 -265113,COc1ccccc1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.3169789,8748 -265114,CCN(CC)C(=O)c1sc(NC(=O)c2ccoc2C)c(C(=O)OC)c1C,0,0.28565884,10336 -265121,O=C1CC(=O)CC(c2ccccc2Cl)C1,0,0.3454731,7458 -265182,CN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.37076458,6540 -265188,COc1ccc(C(C#N)(CCC#N)CCC#N)cc1OC,0,0.28685662,10268 -265196,CCc1c(C)nc(N)nc1OCC(F)(F)C(F)F,0,0.38125777,6145 -265215,c1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.13515367,20427 -265234,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1,0,0.30206713,9458 -265239,CCOC(=O)c1c(C)n(CC(COC(C)=O)OC(C)=O)c2ccc(OC(C)=O)cc12,0,0.23552841,13314 -265243,CCCc1nnc(NC(=O)c2ccncc2)s1,0,0.308208,9165 -265244,CC(=O)Nc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.07916909,23113 -265253,CSCCC(=O)Nc1ccc(C(C)=O)cc1,0,0.18465737,16895 -265256,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.5465698,2284 -265261,CCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.17857762,17313 -265265,CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21,0,0.29009286,10094 -265269,CCNc1nc(C)cc(COC)c1C#N,0,0.4201481,4919 -265270,CCCCS(=O)CC(O)COc1ccc(C(C)(C)C)cc1,0,0.29246926,9953 -265283,COc1cc(-c2nnc(COc3ccc4ccccc4c3)o2)cc(OC)c1OC,0,0.49034876,3252 -265304,COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1OC,0,0.24870782,12477 -265329,CCN(CC)C(=O)COc1ccc(-c2ccccc2)cc1,0,0.29451162,9847 -265336,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1,0,0.32300463,8453 -265344,COc1ccc([C@H]2CC(=O)C=C(c3ccc(SC)cc3)C2)cc1,0,0.4994852,3072 -265360,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCCOc4ccccc4)c2C3=O)cc1OC,0,0.57499415,1902 -265366,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.31000882,9075 -265376,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.22922929,13729 -265378,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.18057883,17170 -265391,COC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)CC1,0,0.10429873,22171 -265398,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1,0,0.13527948,20418 -265408,O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2CCCC2)C1,0,0.15898052,18785 -265415,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,0,0.8136429,230 -265418,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1,0,0.1552045,19070 -265440,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(C(C)=O)cc1)C2,0,0.12681599,20955 -265442,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(OC)c3)C2)cc1,0,0.5965849,1631 -265455,COc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.28314775,10478 -265476,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.3695501,6599 -265496,O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3F)cc1S2(=O)=O,0,0.29355538,9894 -265498,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.39522555,5650 -265504,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.12109907,21277 -265511,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.15920581,18765 -265519,Cc1cc2c(SCC(=O)Nc3ccccc3O)ncnc2s1,0,0.44931334,4149 -265523,Cc1cc2c(=O)n(C)c(SCC(=O)NCC3CCCO3)nc2s1,0,0.18015277,17204 -265528,O=C(NCCOc1ccccc1Cl)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O,0,0.54098445,2374 -265529,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.24939851,12431 -265553,O=S(=O)(NCCc1nc2ccccc2[nH]1)c1ccccc1,0,0.30230576,9450 -265554,COc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1,0,0.5063769,2939 -265567,CC1Cc2cc(-c3csc(NC(=O)CCl)n3)ccc2N1C(=O)C1CC1,0,0.8486196,156 -265570,CC(C)C(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1,0,0.1580825,18843 -265571,COc1ccc(C)cc1NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.17057177,17904 -265590,CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1,0,0.3284243,8215 -265595,COc1cc(C(=O)NCCNC(=O)c2ccco2)cc(OC)c1OC,0,0.29659668,9742 -265611,CC(C)c1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.44226074,4323 -265612,O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc(F)cc2)C1,0,0.4794276,3473 -265619,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.31721994,8727 -265635,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.23151727,13574 -265645,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.17061642,17896 -265675,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1,0,0.24154763,12943 -265682,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc2c(c1)OCO2,0,0.21408165,14774 -265685,CC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C,0,0.29505032,9823 -265687,CNC(=O)[C@@H]1CCC(=O)N1,0,0.1871084,16723 -265695,CC(=O)N1c2ccc(F)c(F)c2C[C@H]1C,0,0.21877445,14448 -265696,CC(=O)N1c2ccccc2[C@@H](C)[C@@H]1C,0,0.2996616,9585 -265707,CC/C=C(\NC(C)=O)c1ccccc1,0,0.45610404,3977 -265718,CCOC(=O)C1=CC[C@]2(C)c3c(c4ccccc4n3C)C(=O)C1N2C,0,0.33748683,7835 -265723,CC(C)(C)C(C(=O)Oc1ccccc1)c1ccccc1,0,0.3470638,7381 -265743,O=C(O)CC(CC(=O)O)c1ccsc1,0,0.13119462,20691 -265765,COc1ccc2cc(C=O)n(C)c2c1,0,0.53566146,2454 -265768,Cc1cc(C(C)(C)C)c(OC(=O)[C@@H]2OC(c3ccccc3)=C[C@H]2c2ccccc2)c(C(C)(C)C)c1,0,0.7560037,442 -265773,[O-]/[N+](=C\c1ccccc1)c1ccc(Br)cc1,0,0.48376784,3390 -265790,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@H](C)c2ccccc2)c1,0,0.35756636,7006 -265805,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1,0,0.5499903,2221 -265819,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.27239794,11060 -265832,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccon1,0,0.1659022,18268 -265835,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccon1,0,0.25377786,12142 -265842,CCOC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.25114816,12312 -265866,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.17445548,17609 -265880,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.13326181,20549 -265885,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CCCCC1,0,0.24274407,12856 -265893,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.17660703,17463 -265917,COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@@H](CC(C)C)C(=O)OC,0,0.22156334,14257 -265924,CCOC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.18166141,17097 -265959,C=CCN(C(=O)OC(C)(C)C)S(=O)(=O)NCc1ccccc1,0,0.3683043,6641 -265961,CN(c1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.2884228,10186 -265962,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2c(F)cc(F)cc21,0,0.26667166,11378 -265965,O=S(=O)(NCc1ccc(F)cc1)c1cc(Br)ccc1Br,0,0.35433006,7120 -265978,COc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1,0,0.21942231,14404 -265993,COC(=O)c1ccc2nc3c(cc2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,0,0.3746871,6384 -266017,O=C1CC[C@H](O)CCN1CCSc1ccc(Br)cc1,0,0.117332354,21498 -266030,CC(=O)Nc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1,0,0.16015725,18703 -266051,C=C(COC(=O)CCC(=O)O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.18547079,16836 -266064,O=C(O)CN(CC(=O)O)CC(=O)O,0,0.16342606,18451 -266070,Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O,0,0.22852077,13782 -266078,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.428555,4695 -266086,CC(C)CCn1nnnc1C(c1ccccc1)N1CCN(C)CC1,0,0.106756486,22042 -266101,CCOc1ccc(NC(=O)CSc2nc3cccnc3n2CCOC)cc1,0,0.218202,14492 -266107,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCn1ccnc1,0,0.15397327,19168 -266154,CN(C1CCCCC1)S(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.26454973,11513 -266165,COc1ccc(CNC(=O)C(c2cccs2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.08635562,22898 -266176,CCOC(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.42230052,4867 -266193,C=CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12588695,21008 -266242,CCc1nc(C)cn1S(=O)(=O)c1cc(OC)c(C)cc1C,0,0.34915984,7309 -266268,O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1,0,0.2503998,12361 -266290,COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,0,0.3411319,7673 -266304,CCN1CCc2nc(SCC(=O)Nc3ccc(OC)cc3)c(C#N)cc2C1,0,0.4620219,3846 -266305,N#CCn1c(C2CCCCC2)nc2ccccc2c1=O,0,0.21161047,14949 -266327,c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1,0,0.17288353,17710 -266335,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NC1CCCc2ccccc21,0,0.2293354,13718 -266336,O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1,0,0.4010047,5464 -266342,Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1,1,0.97375846,8 -266349,CCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1,0,0.22308894,14161 -266352,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.45812085,3932 -266354,FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12,0,0.18800715,16651 -266373,Nc1nc2ccc(C(=O)Nc3ccccc3)cc2s1,0,0.35262764,7179 -266389,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)no1,0,0.30548313,9288 -266392,CCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,0,0.16593659,18264 -266400,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.22924565,13727 -266413,CCCC(=O)Nc1cc(OC)c(NC(=O)NC2CCCCC2)cc1OC,0,0.1892453,16551 -266415,O=C(NCc1ccccn1)c1cc2ccccc2oc1=O,0,0.21324502,14835 -266419,CCOC(=O)C(C)Sc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.12762028,20912 -266434,COCCCNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.27773732,10754 -266436,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1,0,0.104707554,22158 -266452,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCc2ccccc21,0,0.13182501,20653 -266459,Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)no1,0,0.18947206,16536 -266471,O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,0,0.11310746,21732 -266499,COCCSc1nnc(-c2cccc(C#N)c2)n1C,0,0.12980519,20762 -266502,CCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC,0,0.21308233,14847 -266503,Cn1c(CNC(=O)Nc2cccc(Cl)c2)nnc1SCc1ccccc1,0,0.19436176,16154 -266506,COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C,1,0.5274218,2568 -266522,COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)c1ccco1,0,0.47110105,3664 -266566,COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3F)C(=O)C21,0,0.1674328,18156 -266568,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O,0,0.3822388,6117 -266576,COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1,0,0.08246226,23013 -266583,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C(C)C)cc1,0,0.18044719,17181 -266586,COCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C,0,0.13855363,20181 -266596,O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccccc1,0,0.27535486,10870 -266597,O=C(Nc1nc2c(s1)CCCC2)c1cccs1,0,0.35153002,7224 -266600,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2,0,0.20910878,15139 -266611,O=C(NCCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.16725424,18168 -266628,COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1,0,0.25880325,11830 -266633,CCNc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.4800515,3455 -266637,CCOc1ccc(C(=O)Nc2nncs2)cc1OCC,0,0.18665725,16755 -266649,COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC,0,0.12699594,20937 -266650,CC(=O)N1CSCC1C(=O)O,0,0.20521146,15412 -266662,C=CCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.12237173,21213 -266664,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)c(OC)c1,0,0.12102727,21284 -266667,Cc1ccc(NC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.1476388,19570 -266670,CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21,0,0.3841326,6043 -266671,COc1ccc(-c2nnc(SCC#N)o2)cc1,0,0.1471434,19593 -266684,CC1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1,0,0.079116024,23116 -266685,CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.25642613,11975 -266697,COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.31543067,8818 -266704,CCNC(=O)C1CC(=O)N(c2ccc(OCC)cc2)C1,0,0.092618145,22659 -266705,O=C(c1ccccc1F)N1CCC(O)(c2cccnc2)CC1,0,0.18897986,16567 -266707,Cc1nnc(NS(C)(=O)=O)s1,0,0.1249281,21061 -266754,O=C(CN1CCC(n2nnc3ccccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.15127127,19337 -266762,COc1ccc(C(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.39624518,5620 -266767,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.11786934,21465 -266772,COc1cc(OC)cc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)c1,0,0.48047933,3444 -266776,Cc1ccc(CNC(=O)C(OC(=O)c2ccco2)C(C)C)cc1,0,0.10030614,22331 -266797,CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1,0,0.21290894,14862 -266805,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.17610629,17496 -266826,O=c1cc(CSc2nnc(COc3ccccc3)o2)c2ccccc2[nH]1,0,0.23139824,13583 -266831,CCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc32)c1,0,0.14309813,19872 -266873,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c(OC)c1,0,0.11822974,21449 -266914,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCC2)c2ccccc2)cc1,0,0.25673527,11954 -266919,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.3011578,9503 -266925,N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1,0,0.3511345,7237 -266965,CCOC(=O)N1CCC(NCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.22557922,13988 -266970,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C3CC3)n2C)n1,0,0.09223111,22676 -267018,Fc1ccc(NCc2cccnc2)cc1,0,0.2020468,15645 -267037,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(C)cc2)cc1,0,0.20022877,15770 -267061,CSc1nc2cc(Cl)ccc2s1,0,0.3978385,5569 -267102,CCn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.10329537,22210 -267121,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2,0,0.25748876,11910 -267135,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)s1,0,0.28465554,10398 -267139,COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC,0,0.11327172,21726 -267140,CCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1,0,0.11451147,21660 -267179,COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.19626562,16015 -267180,O=C(c1ccccc1Cl)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.30647433,9239 -267183,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)nc3n2)cc1,0,0.5982753,1614 -267197,CC(=O)N1C(=O)N(C)C2C1N(C(C)=O)C(=O)N2C,0,0.22283213,14180 -267211,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OC)c1OC,0,0.52982813,2538 -267212,CCN1CCN(Cc2c(C)[nH]c3ccc(OC)cc3c2=O)CC1,0,0.505571,2950 -267214,CC(=O)N(C1=NCCCS1)c1ccc(F)cc1,0,0.26343855,11580 -267245,CCN1C(=O)CC(C(=O)O)SC1=Nc1ccc(OC)cc1,0,0.18140149,17118 -267274,CCSc1nnc(-c2cccs2)o1,0,0.11153588,21818 -267284,CC(=O)Nc1nc(=O)c2ccccc2s1,0,0.20952763,15113 -267310,CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccccc21,0,0.19281854,16278 -267364,CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1,0,0.40604252,5307 -267366,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.11148276,21820 -267387,COc1ccc(-n2c(SCC(=O)N3CCCC(C)C3)nnc2-c2cccnc2)cc1,0,0.07707627,23176 -267442,CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1,0,0.11922926,21388 -267458,COCCNC(=O)c1c[nH]c2cc(OC)c(OC)cc2c1=O,0,0.33480906,7953 -267462,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1,0,0.37647593,6314 -267495,CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N,0,0.53935343,2400 -267496,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3)o2)n1,0,0.15447895,19130 -267520,O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1ccco1,0,0.40755856,5274 -267536,Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C,0,0.44215503,4327 -267538,CC(C)(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.28008676,10635 -267546,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)CC1,0,0.13269432,20593 -267550,CC(C)Oc1ccc(CC2CC(=O)NC2=O)cc1,0,0.19320406,16246 -267552,COc1ccc(CC(C(=O)Nc2cccc(F)c2)c2nn[nH]n2)c(OC)c1,0,0.2189493,14436 -267610,CC(=O)NC1C(=O)N=C(SCC(=O)NC(C)c2ccccc2)NC1=O,0,0.17034142,17921 -267629,CC(C)c1nnc(SCC(=O)NCc2ccco2)n1C,0,0.13886102,20164 -267639,C/C=C/Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.12898906,20821 -267677,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1,0,0.16236795,18529 -267689,CC(=O)N(C1=NCCCS1)c1ccccc1F,0,0.23073208,13626 -267699,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)=C(O)C1,0,0.04026365,23725 -267701,CC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.1626248,18511 -267718,CN(C(=O)c1ccccc1)c1nc2ccccc2s1,0,0.34097224,7676 -267726,O=c1[nH]c(C(F)(F)F)nc2c1nnn2Cc1ccccc1F,0,0.18917231,16556 -267732,C=COCCNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.27911854,10673 -267736,O=C(Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1)Nc1ccccc1,0,0.35275972,7174 -267737,O=C(c1cccs1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.13358329,20530 -267745,CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.1364766,20347 -267779,CC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.09986961,22356 -267784,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(F)cc3)CC2)n1,0,0.2090659,15142 -267814,Clc1cccc(NCc2nnc(SCc3ccccc3)o2)c1,0,0.27352503,10991 -267828,CC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.30087385,9520 -267846,CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1,0,0.12129614,21271 -267853,COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1,0,0.60842615,1489 -267903,Cc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)nc1,0,0.17161448,17809 -267916,CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12,0,0.16877136,18046 -267928,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O,0,0.3025487,9434 -267939,COC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.27751997,10763 -267940,COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1,0,0.36150378,6893 -267945,COC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1,0,0.3874587,5920 -267947,Cc1ccccc1-c1nc(-c2cccnc2)no1,0,0.32690594,8292 -267957,COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)C(C)C,0,0.27820244,10730 -267974,Cc1ccc(CSc2nnnn2C)cc1,0,0.18593593,16800 -267981,O=C(NC1=NCCS1)C1CC(=O)N(c2ccccc2)C1,0,0.15182874,19308 -267984,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.41752145,4999 -268011,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccccc3F)C2)n1,0,0.22496623,14033 -268017,CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cnccn1,0,0.3454857,7456 -268021,CCN1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1,0,0.15177815,19311 -268048,CCc1c(C)nc2ncnn2c1Nc1ccc(C#N)c(Cl)c1,0,0.67482835,908 -268051,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3c(C)c(C)cc1c32,0,0.68234366,859 -268059,O=C(O)c1cc2c([nH]c1=O)CCCC2,0,0.08558504,22925 -268081,CCOc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.19322804,16244 -268084,O=C(O)CSCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.064678304,23464 -268112,CCc1ccc(-c2nn[nH]n2)cc1,0,0.104085326,22184 -268137,CCCCCCSc1nsc(NC(C)=O)n1,0,0.2580607,11866 -268151,CCOc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1,0,0.2681578,11290 -268154,c1ccc(Cn2nnc3c(NCC4CCCO4)ncnc32)cc1,0,0.22303085,14166 -268158,COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.17625658,17486 -268168,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.1528717,19243 -268189,C=CCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C,0,0.12148183,21260 -268194,COc1ccc(N2CCN(C(c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1,0,0.20463741,15462 -268195,CCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.105025716,22138 -268209,NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.23095797,13605 -268213,Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,0,0.3105246,9049 -268228,Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.187458,16695 -268265,COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1,0,0.15752424,18878 -268315,CC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.104148984,22181 -268324,CCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22496673,14032 -268342,N#CCCNc1ccc(OCCC#N)cc1,0,0.23214793,13525 -268346,COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1,0,0.4946153,3169 -268349,CC(C)OC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.17581815,17515 -268362,CCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21445853,14753 -268366,COc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1cccnc1,0,0.210114,15074 -268416,COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC,0,0.55644,2117 -268433,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.1436785,19828 -268439,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1,0,0.1790084,17280 -268446,CNc1nnc(-c2cccc(N(C)C)c2)s1,0,0.2000798,15781 -268466,c1cc2nncn2nc1N1CCCC1,0,0.12895128,20824 -268477,Cc1cc(C)cc(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.16974917,17966 -268502,Cn1nnc(NC(=O)c2cccc(F)c2)n1,0,0.20488444,15438 -268507,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccco1,0,0.08029023,23082 -268546,O=C1C(=O)N(CCOCCO)C(c2ccccn2)/C1=C(\O)c1ccccc1,0,0.19784938,15911 -268557,CC1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.113044545,21737 -268593,COc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.27457148,10914 -268628,CCOC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.18767995,16678 -268660,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)s1,0,0.4179065,4991 -268661,O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1,0,0.27368757,10978 -268667,Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c12,0,0.34356377,7554 -268669,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2,0,0.12447875,21087 -268677,COc1ccc(C(=O)N2CCSC2=S)cc1OC,0,0.28395098,10441 -268699,Cc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)c(C)c1,0,0.14051902,20039 -268708,Clc1ccccc1Cn1nnc2c(N3CCCC3)ncnc21,0,0.21951964,14394 -268720,CCCCOC(=O)CCn1c(=S)oc2ccccc21,0,0.21328244,14832 -268741,Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1,0,0.2252869,14010 -268746,CC(C)C(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12835363,20857 -268755,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1,0,0.13591595,20375 -268768,COc1ccccc1OCC(=O)Nc1ccccn1,0,0.1932347,16242 -268784,CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,0,0.10232728,22247 -268791,CC(C)COc1ccc(C2NC(=O)NC2=O)cc1,0,0.2990644,9613 -268808,COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18193725,17080 -268833,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1,0,0.33418334,7985 -268884,COc1cccc(N(CC(=O)Nc2ccccc2C)S(C)(=O)=O)c1,0,0.22568105,13982 -268891,COc1ccc2oc(C)c(C(N)=O)c2c1,0,0.3467224,7398 -268904,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1,0,0.5264682,2580 -268909,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccccc1OC,0,0.35878533,6978 -268913,Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.15021199,19407 -268916,Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,0,0.5975368,1626 -268925,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)c(C)c1,0,0.14866722,19501 -268928,Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.14329095,19859 -268938,Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.16748978,18150 -268975,O=C(O)CCN1Cc2ccccc2C1=O,0,0.17380199,17655 -268984,CCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)[nH]c1=O,0,0.5884416,1726 -269014,CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC,0,0.08771048,22854 -269038,COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1,0,0.2519984,12252 -269043,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.08657138,22890 -269073,OCc1nc2ccccc2n1C/C=C/c1ccccc1,0,0.4783774,3501 -269074,Cc1cc(=O)n2c3c(cccc13)CCC2,0,0.2861338,10308 -269085,CCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.11043349,21874 -269089,COc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1,0,0.35592455,7064 -269094,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1,0,0.17830805,17340 -269098,N/C(Cn1nnc(-c2ccccc2)n1)=N\O,0,0.13763121,20253 -269129,CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1,0,0.20592397,15357 -269142,C=CCN1C(=O)C(C)(C)Nc2ccccc21,0,0.23947111,13065 -269178,Cc1c(C(=O)Nc2ccncc2)oc2ccccc12,0,0.40948826,5222 -269184,O=C(CCN1C(=O)CSC1=O)Nc1ccccc1,0,0.12953508,20786 -269209,Cc1ccc(O)c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c1,0,0.26218957,11638 -269211,COc1ccc(C2NCCC3(O)CCCCC23)c(OC)c1OC,0,0.2911463,10041 -269214,CC(C)C(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCC1,0,0.09677478,22490 -269217,Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2,0,0.5345275,2472 -269239,COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1,0,0.18969484,16525 -269245,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.09949106,22371 -269280,COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N,0,0.41734883,5005 -269342,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC,0,0.43723232,4464 -269360,O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2,0,0.30513993,9307 -269403,CCOCc1nnc(NC(=O)COC)s1,0,0.14208199,19929 -269412,O=C(/C=N/O)NCc1cccnc1,1,0.2952573,9811 -269416,Clc1ccc(Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1,0,0.26935336,11227 -269425,COc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.24802382,12513 -269428,Cc1nnc(C)n1/N=C/C=C/c1ccccc1,0,0.43969166,4397 -269431,COCc1nc2ccccc2n1CCOc1ccccc1OC,0,0.35706457,7023 -269435,CCOC(=O)c1[nH]cnc1C(=O)O,0,0.13957001,20095 -269445,Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC1,0,0.1940578,16178 -269448,Nc1cc(N)nc(SCCN2CCCCC2)n1,0,0.2501913,12374 -269449,CCOC(=O)CCc1nn(C)c(=O)c2ccccc12,0,0.22765025,13842 -269458,Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.5796851,1850 -269470,OC(COc1ccc2ccccc2c1)CN1CCCC1,0,0.19274019,16287 -269476,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccco1,0,0.17104541,17853 -269495,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nncs2)c1,0,0.25832283,11854 -269496,CCc1nc(SC)[nH]c(=O)c1C,0,0.17773332,17384 -269506,Cc1ccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)cc1,0,0.2743635,10923 -269540,Cc1cccc(NC2=NC(C)(C)N=C(N)N2)c1C,0,0.35835153,6987 -269542,C=CCSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.5070935,2924 -269560,CCOc1ccccc1C(=O)NCc1ccco1,0,0.21039663,15048 -269569,CCc1ccccc1NC1=NCC(=O)N1C1CCCCC1,0,0.17837755,17329 -269570,O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1,0,0.16722603,18171 -269600,CCOC(=O)CSc1nnnn1-c1cc(OC)ccc1OC,0,0.14872442,19496 -269603,CCC(C)n1[nH]c(=O)cc1N,0,0.26824078,11285 -269607,CC(=O)c1ccc2c3c(cccc13)C(=O)N(c1c(C)nn(C)c1C)C2=O,0,0.6947122,783 -269615,O=C(O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.16782153,18121 -269620,Cc1ccc(CNC(=O)C2CCCCC2C(=O)O)cc1,0,0.15691704,18923 -269661,COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2ccco2)n1,0,0.6039144,1550 -269683,COc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.31017348,9066 -269684,Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11506254,21624 -269702,CCCOC(=O)Nc1nc2ccccc2o1,0,0.24243943,12874 -269704,COCCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.08033901,23080 -269707,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.06417611,23473 -269709,COc1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.15761708,18874 -269715,CCCC1CC(c2csc(N)n2)CCO1,0,0.24027099,13021 -269725,CC(C)NC(=O)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21,0,0.10305704,22216 -269735,CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1,0,0.17161791,17808 -269794,Cc1cc(=O)n(CCO)c(O)c1C#N,0,0.31873843,8654 -269813,Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,0,0.20910311,15140 -269817,CC(=NCc1ccco1)C1=C(O)c2ccccc2C1=O,0,0.62088186,1354 -269832,Nc1nnc(CSCc2ccccc2)s1,0,0.1532895,19217 -269845,Cc1nnc(SCC(=O)Nc2nccs2)s1,0,0.18741243,16696 -269859,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1,0,0.109500624,21916 -269881,O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)NCc1ccco1,0,0.15055433,19381 -269886,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.18285276,17021 -269887,COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.16150433,18603 -269893,CCC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1,0,0.16376589,18419 -269907,Cc1cnc(C(=O)Nc2ccc(-n3cnnn3)cc2)cn1,0,0.21860053,14464 -269919,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.21144171,14969 -269929,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.4692719,3702 -269945,COCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2,0,0.10967155,21904 -269993,Cc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1,0,0.168792,18042 -270075,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1,0,0.2698847,11202 -270079,CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.08238231,23015 -270080,CCOC(=O)CC(=O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.22348401,14132 -270128,COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21,0,0.43437472,4536 -270130,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.15494537,19091 -270142,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C,0,0.24983156,12400 -270181,Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.14017585,20063 -270190,COc1ccc(-c2sccc2C(C)C(=O)O)cc1,0,0.25181746,12270 -270198,CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C,0,0.124315575,21096 -270212,CCOc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.3209725,8549 -270233,Cc1ccc(N2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.089638636,22781 -270238,Cc1cc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)nc(-c2ccccc2)n1,0,0.24957699,12423 -270244,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.13331033,20546 -270254,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2ccc(O)cc12,0,0.4444874,4265 -270278,Cc1ccc(C(=O)CSc2ccccn2)cc1,0,0.2453705,12688 -270279,CCCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06768978,23394 -270284,Cc1cccc(-c2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1,0,0.61743736,1395 -270286,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccc(Cl)cc1,0,0.13915041,20138 -270307,Nc1cc(=O)nc(SCC(=O)NC2CCCCC2)n1-c1ccccc1,0,0.16758674,18138 -270314,CCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1,0,0.467496,3747 -270318,CC1CCCC(C)N1C(=O)CSc1nnc(C2CCCCC2)o1,0,0.13057846,20731 -270320,CCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.1525891,19266 -270366,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1,0,0.24604832,12645 -270389,O=C(O)CSCCn1cccn1,0,0.1728448,17712 -270419,O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2cccs2)CC1,0,0.21794564,14510 -270425,Cc1ccccc1OCC(=O)NCCN(C)C,0,0.15780865,18862 -270455,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.06456616,23466 -270463,c1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1,0,0.32548332,8350 -270470,Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1,0,0.33489752,7949 -270496,O=C1NCCCCC1NC1CC(=O)N(c2ccccc2)C1=O,0,0.20636764,15319 -270504,CCn1c(SCC(N)=O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.19490838,16117 -270514,CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1,0,0.07066147,23318 -270521,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.21058334,15036 -270526,CCCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.16492254,18330 -270543,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,0,0.104065105,22185 -270548,Cc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1,0,0.10027553,22333 -270561,COc1ccc(C(OC(=O)c2ccco2)C(=O)NCC2CCCO2)cc1,0,0.11569102,21587 -270566,COc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)O)cc1,0,0.187477,16694 -270571,Cc1c(C(=O)O)nnn1-c1ccccc1,0,0.09768013,22451 -270593,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2C(C)(C)C)cc1,0,0.119298436,21384 -270598,CCn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O,0,0.098139405,22432 -270605,CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.06407849,23474 -270606,CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O,0,0.1957409,16055 -270609,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cc(C)ccc1C,0,0.5089839,2892 -270636,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccccc3F)CC2)n1,0,0.20625372,15328 -270652,CCOCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.20214818,15632 -270674,COCCn1c(SCC(=O)NCc2ccco2)nc2cccnc21,0,0.21965294,14387 -270689,CSc1nnc(-c2ccccc2)n1C,0,0.24238056,12880 -270692,O=C(O)CCn1cnc2ccccc2c1=O,0,0.17016502,17931 -270696,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1OC,0,0.31718063,8729 -270700,CC(NC(=O)CSc1ncccn1)c1ccccc1,0,0.22348769,14129 -270701,CCN(CC)c1nc2n(c(=S)n1)CCS2,0,0.22799636,13819 -270736,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(OC)c(O)c1,0,0.46334928,3822 -270750,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1N,0,0.24175689,12924 -270780,CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21,0,0.29313433,9910 -270800,COC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.10845987,21973 -270812,COc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21,0,0.54933137,2228 -270813,COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.18040653,17183 -270815,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)c1,0,0.245,12716 -270818,COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1,0,0.6745234,910 -270823,O=C(CC(C(=O)O)C1CCCO1)Nc1cccc(C(F)(F)F)c1,0,0.127445,20917 -270839,O=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)C1CCCC1,0,0.21405658,14777 -270859,CCC1(CC)C(=O)N(C)C(=O)NC1=Nc1ccccc1,0,0.24692573,12586 -270862,Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C,0,0.23713487,13206 -270879,COCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.17368963,17660 -270882,Cn1c(SCC(=O)O)nnc1C1CCCCC1,0,0.10956682,21910 -270888,COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)C(C)(C)C)cc1,0,0.31284118,8941 -270906,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1C,0,0.2233305,14139 -270957,CCOc1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.27112955,11136 -270958,COCCCNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O,0,0.20161131,15672 -270967,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(C(C)C)n2CC)c1,0,0.23154502,13572 -270971,CC(=O)NC1CCN(C(=O)N2CCCC2)CC1,0,0.17102855,17856 -270995,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.17969742,17234 -271002,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1,0,0.18058737,17167 -271012,NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1,0,0.17193958,17780 -271027,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1,0,0.2194673,14400 -271029,O=C(CSCC(=O)Nc1nccs1)Nc1ccccc1,0,0.18036231,17190 -271049,O=C(c1cc2sccc2n1Cc1ccccc1)N1CCc2ccccc21,0,0.55058706,2205 -271055,COCc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2,0,0.20829724,15186 -271090,COCCCNC(=O)C1CCN(c2ncccn2)CC1,0,0.1450626,19730 -271094,N#Cc1nc(COc2ccc(F)cc2)oc1NCCCn1ccnc1,0,0.34729126,7373 -271097,CCc1ccc(C2C(C(C)=O)=C(C(=O)OC)Nc3nnnn32)cc1,0,0.2512917,12301 -271098,COc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(c3ncccn3)CC2)cc1OC,0,0.27018183,11185 -271108,COc1cccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1,0,0.14110851,20002 -271113,CC1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1,0,0.15848725,18814 -271119,CC1=C(C#N)C(=O)NC(C)(C)C1,0,0.25090668,12335 -271139,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.17954677,17243 -271150,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ncccn3)CC2)cc1,0,0.39347488,5708 -271178,O=C(O)/C(=C1/OC(=O)c2ccccc21)c1ccccc1,0,0.3018659,9465 -271196,COc1ccc(Nc2nc(N)nc(CN3CCOCC3)n2)cc1,0,0.37610662,6327 -271202,COC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.10927428,21925 -271204,CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07630192,23198 -271211,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.16418697,18388 -271218,Cc1ccc(C)c(NC(=O)C2CC(=O)N(C(C)C)C2)c1,0,0.1910165,16413 -271250,COc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)c(OC)c1,0,0.07148291,23298 -271253,O=C(O)c1cccc(N2CCCC2)c1,0,0.11194345,21806 -271260,OCCSc1nncn1/N=C/c1c[nH]c2ccccc12,0,0.2663541,11396 -271264,COc1ccccc1NC(=O)Nc1ncccc1C,0,0.16933504,17992 -271269,CSCCC(Nc1nc2ccccc2s1)C(=O)O,0,0.24325173,12820 -271274,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1,0,0.3035834,9387 -271294,Cn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.21876238,14450 -271315,CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.31015226,9067 -271322,CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.30631468,9245 -271346,CCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1,0,0.34032038,7702 -271365,CCN(CC)C(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.11734404,21497 -271367,COc1ccc(CCn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1OC,0,0.099213906,22389 -271370,C=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.35864863,6981 -271385,Cc1c(N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.19468245,16130 -271414,CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21,0,0.35483602,7106 -271429,O=C(CN1CCC(NC(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F,0,0.15512379,19081 -271438,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCOCC2)cc1,0,0.18058737,17168 -271477,C=CCn1c(SCCC#N)nnc1-c1ccncc1,0,0.16108765,18637 -271478,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.39391807,5694 -271497,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)s1,0,0.36749113,6674 -271499,CCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O,0,0.2381761,13145 -271504,COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1,0,0.75566167,444 -271541,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(C(C)C)s1,0,0.112458944,21773 -271546,CCOc1ccc(N=C2SC(C(=O)O)CC(=O)N2C)cc1,0,0.18261917,17037 -271571,COCCN(C(=O)C(C)C)c1nnc(-c2cccc(C)c2)s1,0,0.14765397,19569 -271652,Cc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1,0,0.19975835,15802 -271684,COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,0,0.25089914,12337 -271689,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.22894225,13749 -271690,CC(C)(C)NC(=O)C1CC(=O)OC12CCCCC2,0,0.19205475,16340 -271702,CCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.36499098,6766 -271724,COCC(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.20067568,15751 -271727,CCS(=O)(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.27382866,10964 -271746,CCn1nnc(-c2ccccc2NC(=O)C(F)(F)F)n1,0,0.2018081,15663 -271761,CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1,0,0.3712166,6520 -271778,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.20690526,15287 -271787,NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1,0,0.17250396,17747 -271813,COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1,0,0.28070286,10603 -271825,COCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.14483078,19751 -271829,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22412995,14084 -271836,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C,0,0.224102,14087 -271867,CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.16362044,18436 -271869,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.236602,13246 -271874,CCCOc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.098308496,22426 -271876,COc1cccc(C(=O)Nc2cnc(NC(=O)c3ccco3)cc2C)c1,0,0.42429763,4806 -271882,O=C(Nc1ccccc1Cl)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.13485977,20446 -271902,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1,0,0.43550304,4500 -271913,CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n21,0,0.1669597,18180 -271934,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccc(C)o2)c1,0,0.28607246,10310 -271950,Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,0,0.70378655,723 -271969,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1,0,0.2472055,12573 -271981,O=C1NC2(CCCCC2)Oc2ccccc21,0,0.31746688,8716 -271998,COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC,0,0.5374601,2430 -272013,CC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F,0,0.26915932,11235 -272029,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,0,0.23841736,13131 -272031,Cn1c(=O)[nH]c(=O)c2c1ncn2CCCc1ccccc1,0,0.33402553,7993 -272043,O=C(O)CCCC(=O)NCCc1ccncc1,0,0.08100075,23055 -272045,CCCCc1ccc(-c2ccc(C)cc2O)nc1,0,0.5458515,2293 -272049,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)o1,0,0.4398524,4393 -272061,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.11802124,21458 -272066,COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.29030082,10078 -272074,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1,0,0.13838944,20192 -272076,Cn1nnnc1SCCNS(=O)(=O)c1ccccc1,0,0.19669479,15992 -272089,CCn1c(=O)c2c(nc(SCC(=O)NCC3CCCO3)n2C)n(C)c1=O,0,0.07826056,23148 -272095,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1,0,0.16033822,18690 -272096,CCCn1nnnc1SCC(=O)Nc1nnc(CC)s1,0,0.19769551,15926 -272126,Cc1cccc(OCCn2c(CCCO)nc3ccccc32)c1,0,0.42817143,4708 -272144,O=C(Nc1ccccc1Cl)c1cccs1,0,0.3298313,8160 -272158,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2c(C)cccc2C)c1,0,0.18668373,16753 -272184,CCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.2704754,11173 -272191,COc1ccc(C(=O)COC(=O)Cn2nnc3ccccc32)cc1Br,0,0.16641422,18220 -272201,Cc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3F)c2n1,0,0.14058718,20033 -272211,Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1,0,0.4215725,4890 -272244,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15618299,18992 -272326,O=C(NCc1cccs1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.09358847,22606 -272327,COc1cc(OC)c2c(C)cc(=O)oc2c1,0,0.47742167,3519 -272340,Cn1c(/C(C#N)=C/C2CC=CCC2)nc2ccccc21,0,0.4522758,4053 -272376,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.1427412,19892 -272377,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1,0,0.19412586,16173 -272386,Cc1cc2c(s1)NC(=O)CN=C2c1cccs1,0,0.53224045,2504 -272416,CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC4CCCC4)cc32)CC1,0,0.05703238,23586 -272454,C=CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.34347814,7561 -272475,Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.2543138,12100 -272482,Cc1cc(C)n(CC(=O)O)n1,0,0.15135194,19333 -272489,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1COCCO1,0,0.1583672,18821 -272518,C=C(C)Cn1c(SCC)nc2ccccc2c1=O,0,0.22415058,14082 -272532,CCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1,0,0.11566509,21589 -272537,CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O,0,0.07023008,23328 -272548,CCCCCCOc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.14418855,19793 -272552,Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1,0,0.3291239,8191 -272563,CCc1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.3371754,7849 -272568,O=C(O)c1ccccc1-c1nc2ccccc2c(=O)[nH]1,0,0.29897234,9619 -272590,COc1cc(-c2cc3nc(C)c(C)c(=O)n3[nH]2)cc(OC)c1OC,0,0.6316834,1244 -272637,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1ccccc1,0,0.28344813,10469 -272655,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1,0,0.44939286,4146 -272662,CCCCS(=O)(=O)/C=C\C1C2C=CC(C2)C1S(=O)(=O)CCCC,0,0.41291225,5124 -272669,c1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1,0,0.11283642,21750 -272677,Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.19402322,16182 -272683,Cc1ccc(C)c(CSc2nnc(-c3cccnc3)o2)c1,0,0.14131042,19989 -272713,CCc1c(C)nc2[nH]nc(NC(=O)C(F)(F)F)n2c1=O,0,0.33363402,8010 -272725,CCC(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1C,0,0.2768089,10799 -272751,Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1,0,0.57166165,1939 -272775,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,0,0.099809825,22359 -272821,COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1,0,0.45162484,4076 -272823,CCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.18718705,16716 -272856,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2,0,0.19178717,16360 -272858,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ccc(Cl)cn5)CC4)c2C3=O)cc1OC,0,0.5867639,1744 -272866,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.3109499,9035 -272873,C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.30107003,9507 -272888,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.27539086,10869 -272904,O=C(NCc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.20252073,15606 -272909,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccccc2)CC1,0,0.14469083,19759 -272916,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.18620597,16786 -272935,O=C(NCc1ccccc1)c1ncn(Cc2ccccc2)c1C(=O)NCc1ccccc1,0,0.30752912,9199 -272959,Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1,0,0.54612064,2290 -272986,COc1cccc(-c2ccc3ncnc(NCc4ccc5c(c4)OCO5)c3c2)c1,0,0.52900827,2551 -273012,Fc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2,0,0.81001633,238 -273014,COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OC1CCOC1,1,0.86591226,100 -273030,CCOC(=O)CC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.4809579,3437 -273045,O=S(=O)(c1ccc2c(c1)C(O)c1ccccc1CC2)C(F)(F)F,0,0.34405345,7534 -273050,C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F,0,0.23391257,13409 -273058,O=C1NC(=O)/C(=C/c2ccco2)N1,0,0.48199272,3418 -273118,CC(=O)Nc1nc2cc(N)ccc2s1,0,0.37776542,6270 -273125,CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.20260334,15599 -273128,COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1,0,0.30536658,9294 -273139,C=CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCO,0,0.39283553,5730 -273142,O=C1[C@H](Cc2ccccc2)NCC=CC[C@@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1,0,0.2293245,13719 -273143,O=C1[C@H](Cc2ccccc2)NCC=CC[C@@H](c2ccco2)N1Cc1ccccc1,0,0.1945871,16137 -273163,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1Cl)C[C@@H](O)[C@H]2O,0,0.45402,4006 -273168,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1)C[C@@H](O)[C@H]2O,0,0.44689706,4215 -273170,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(Br)cc1)C[C@@H](O)[C@H]2O,0,0.46803823,3732 -273200,O=C(NC(=O)c1ccccc1)C1=C(N2CCCC2)COC1=O,0,0.16957839,17975 -273210,COc1cc(C#Cc2c(C=O)n(C)c3ccccc23)cc(OC)c1,1,0.87875843,84 -273218,COc1cc(OC)cc(-c2cc3ccc(OC)cc3cn2)c1,1,0.7639194,412 -273244,Cn1cncc1C#Cc1ccc2cc(C(C)(C)O)oc(=O)c2c1,0,0.6421773,1146 -273253,N#Cc1ccc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc1,0,0.47688487,3537 -273260,OCc1c(-c2ccccc2)ncc2ccccc12,0,0.38163725,6132 -273268,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1,0,0.43261454,4579 -273292,CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1,0,0.8131635,232 -273300,Nc1cccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)c1,0,0.7375074,527 -273309,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(Br)ccc3n2C)cc1,0,0.613619,1440 -273340,COc1cc(-c2c(-c3ccsc3)sc3ccccc23)cc(OC)c1OC,0,0.7830205,327 -273343,Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccc(Br)cc3c2n1,0,0.4096685,5213 -273350,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cc(F)cc(F)c4)ccc3n2C)c1,0,0.32982352,8161 -273364,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(SC)cc4)ccc3n2C)c1,0,0.31200537,8980 -273380,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)nc4)cc23)c1,0,0.57637733,1889 -273393,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc4c(c3)OCCO4)c2c1,0,0.8526478,143 -273403,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(O)cc2)c1,0,0.8208766,213 -273422,COc1cc2cc(CCCOC(=O)c3cccc(Br)c3)oc(=O)c2cc1OC,0,0.59282017,1686 -273428,COc1cc2cc(CCCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC,0,0.5532242,2158 -273430,COc1cc2cc(CCCOC(=O)c3ccco3)oc(=O)c2cc1OC,0,0.29622307,9751 -273433,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccc(F)cc1,0,0.44846088,4182 -273449,COCc1ccc(-c2c(-c3cc(OC)cc(OC)c3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.524068,2619 -273467,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccccc2C(=O)O)c1,0,0.48041296,3446 -273486,N#Cc1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1,0,0.7838658,320 -273501,CC(C)(OC(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2c(=O)o1,0,0.5416163,2359 -273503,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2ccc(F)cc2)c1,0,0.84629536,159 -273505,COc1ccc(-c2c(-c3ccsc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.6041989,1543 -273535,COc1cc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc(OC)c1OC,0,0.6332036,1222 -273539,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccccc1C(F)(F)F,0,0.38512754,6003 -273540,COc1cc2cc(C(C)(C)O)oc(=O)c2cc1OC,0,0.52591693,2591 -273557,COc1ccc(-c2ccc3c(c2)c(-c2cccs2)c(-c2cc(OC)cc(OC)c2)n3C)cc1,0,0.45246452,4047 -273584,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1[nH]cnc1C(N)=O,0,0.4953877,3153 -273585,COc1cc(NC(=O)c2[nH]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.52970445,2539 -273611,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)CCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.24580903,12663 -273663,Cc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.48837748,3297 -273664,Cc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.48837748,3298 -273666,CCCCN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.11308624,21735 -273667,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.08336318,22988 -273681,CCCCN1CC(=O)N2[C@H]3c4cc(OC)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.123369575,21151 -273716,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.1708754,17877 -273732,CCCCN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.25873366,11831 -273740,COc1ccc(CN2CC(=O)N3[C@H]4c5ccc(OC)cc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.26451832,11518 -273820,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.19761592,15934 -273827,Cc1c(C(C)CCCO)oc(=O)c2c1Oc1c(C)c(C(C)C[C@H](C)O)oc(=O)c1C2,0,0.39731875,5586 -273839,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(Br)c(=O)[nH]c1=O,0,0.3063195,9244 -273847,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0,0.2802094,10628 -273852,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(C)[C@H]2C(=O)N(C)C(=O)[C@@H]32)cc1,0,0.2156323,14675 -273859,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.19355372,16213 -273866,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.10739532,22013 -273868,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.10059947,22315 -273872,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.117034525,21513 -273883,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.17926821,17265 -273887,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.18475266,16889 -273893,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.18419588,16930 -273913,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.20584127,15364 -273918,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.19316924,16251 -273944,CCC(CO)Oc1cc(NC(=O)c2ccccc2C)c2ncn(C(C)C)c2c1,0,0.61863154,1384 -273971,CCC(CO)Oc1cc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2c1,0,0.6616526,1002 -273976,CCC(CO)Oc1cc(NCc2cccc(F)c2)c2ncn(C(C)C)c2c1,0,0.54823065,2258 -273980,CCC(CO)Oc1cc(NCc2ccccc2O)c2ncn(C(C)C)c2c1,0,0.5665503,1998 -274005,CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.43369508,4550 -274007,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(C)C)C(=N)N1CCCC1CCCC1,0,0.09317148,22631 -274010,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.16267304,18505 -274029,O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2,0,0.60980684,1473 -274040,CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.36961097,6597 -274046,CCN(CC)C(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.24758159,12543 -274054,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,0,0.4934289,3188 -274072,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.7037361,724 -274082,O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(F)cc2)C1,0,0.39116067,5779 -274101,COc1ccc([C@H]2CC(=O)C=C(c3ccc(NC(C)=O)cc3)C2)cc1OC,0,0.40340358,5400 -274110,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1OC,0,0.86403954,102 -274113,COc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1OC,0,0.5038472,2975 -274119,O=C1C=C(c2cc(F)ccc2F)C[C@@H](c2ccc(Cl)cc2)C1,0,0.5222426,2652 -274128,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.72338134,613 -274148,COc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cn1,0,0.5466349,2281 -274177,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(-c3ccccc3)c(F)c1)C2,0,0.21847107,14478 -274191,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.1995487,15813 -274193,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.43060723,4637 -274205,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.36326075,6822 -274210,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.12618268,20990 -274211,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.19153537,16377 -274241,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.08183733,23028 -274260,c1ccc2ncccc2c1,0,0.25781098,11888 -274266,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CNC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.48789495,3311 -274267,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)NCC(=O)N12,0,0.49486342,3162 -274272,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.44136316,4349 -274275,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)[C@H](C)NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.4494469,4142 -274298,O=Cc1ccc(Cl)c(Cl)c1,0,0.39170745,5763 -274314,CNc1ccccc1,0,0.31170642,8997 -274363,CC(C)OCC1CO1,0,0.32795182,8240 -274376,COc1cccc(C2=CC(=O)CC(C)(C)C2)c1,0,0.22504185,14026 -274399,COc1ccccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.5071598,2922 -274403,COc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1OC,0,0.6501425,1098 -274429,O=C1C=C(c2ccc(CO)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.34996688,7286 -274443,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ccn(C)c4c3)C2)cc1,0,0.4920093,3217 -274446,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(F)c3)C2)cc1,0,0.437953,4444 -274447,COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3OC)C2)cc1,1,0.8259611,199 -274453,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c(F)c3)C2)cc1,0,0.45078048,4106 -274455,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Br)c4ccccc34)C2)cc1,0,0.8830105,80 -274479,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1Br,0,0.4508206,4104 -274491,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.4183549,4980 -274506,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.42774647,4719 -274507,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.38040015,6180 -274512,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.25286826,12198 -274517,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1,0,0.31553495,8812 -274527,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1OC,0,0.42558715,4776 -274536,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.40502316,5342 -274537,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.42312717,4839 -274548,O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.29442367,9853 -274554,O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.28152528,10562 -274559,O=C(O)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.16100802,18645 -274581,CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)CC1,0,0.18866587,16589 -274589,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1Cc1ccccc1,0,0.15739149,18894 -274617,COc1ccc(CNC(=O)Cn2ccc(N)nc2=O)cc1,0,0.23750892,13186 -274644,C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12,0,0.4872731,3318 -274648,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.3332252,8027 -274650,O=C1O[C@@H](c2ccc(O)cc2)Cc2cccc(O)c21,0,0.5235233,2632 -274671,Cc1ccc(C(=O)c2nc(C(=O)NCCO)nc3ccccc23)cc1,0,0.41547775,5059 -274756,FC(F)(F)c1cccc(-c2nnc3ccc(C(F)(F)F)cn23)c1,0,0.42141193,4892 -274787,CCN(Cc1ccccc1)C(c1cc2cc(C)ccc2[nH]c1=O)c1nnnn1CCOC,0,0.28785476,10220 -274819,CCOC(=O)C1(C)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.20210643,15638 -274836,O=C(Nc1ccc(F)cc1F)c1cccnc1,0,0.28599966,10313 -274862,CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11443266,21665 -274883,COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1,0,0.5170762,2741 -274902,COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC,0,0.28361198,10460 -274909,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1,0,0.09779718,22445 -274915,O=C(COC(=O)c1ccco1)NC1CCCCC1,0,0.065485545,23447 -274948,CC1=C(C(=O)OCC(C)C)C23C(=O)c4ccccc4C2(O1)OC(N)=C3C#N,0,0.44476068,4258 -274953,O=C(O)C1=C(C(=O)Nc2ccc(F)c(Cl)c2)CCCC1,0,0.124359004,21094 -274966,CC(C)Oc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.22983344,13693 -274987,O=C(CSc1nnc(-c2ccoc2)o1)N1CCOCC1,0,0.09580091,22522 -275001,CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.28003857,10638 -275002,O=C(Nc1ccccc1)NC1CC2CCC(C1)N2,0,0.23304462,13465 -275004,COc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1OC,0,0.31384674,8896 -275008,COC(=O)c1ccnc(/C=N/O)c1,0,0.5566161,2115 -275023,COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.43380645,4547 -275040,CN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1,0,0.20153312,15683 -275046,CC(C)OC(=O)Cn1c(=O)oc2ccccc21,0,0.14371309,19825 -275081,COc1ccc(C(=O)N(CCCO)C(C)C(=O)NC2CCCCC2)cc1OC,0,0.14643647,19644 -275092,COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3cccs3)n2)cc1,0,0.2514979,12283 -275102,COc1cc2cnc(-c3ccccc3F)cc2cc1OC,0,0.6811595,865 -275147,COc1ccccc1-c1oc2ccccc2c1C#CC1(O)CCCCC1,0,0.6343129,1215 -275154,Fc1ccc2cnc(-c3cccnc3)cc2c1,0,0.5023538,3006 -275160,Fc1ccc2cc(-c3cccnc3)ncc2c1,0,0.5023538,3007 -275164,COc1cc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c2cc1OC,0,0.7520746,461 -275192,CN(C)Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12,0,0.40472895,5355 -275205,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccs1,0,0.5930878,1678 -275217,COC(=O)c1c(-c2cc(OC)cc(OC)c2)sc2ccc(OC)cc12,0,0.781456,337 -275232,CCOC(OCC)c1cc2ccccc2cn1,0,0.38514665,6001 -275245,COc1cc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc(OC)c1OC,0,0.21104176,14997 -275246,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccco1,0,0.04344798,23708 -275270,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.26813573,11292 -275274,CC(C)CC1NC(=O)N(CC(=O)N(C)C2CCCCC2)C1=O,0,0.12167343,21253 -275309,O=C(COC(=O)c1ccccc1Cl)NCc1ccco1,0,0.16920294,18003 -275334,O=C(CCC1CCCC1)NNC(=O)COc1ccc(Br)cc1,0,0.1784185,17323 -275337,COc1ccc(CCNC(=O)CSCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.14115585,19998 -275346,CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.14801423,19543 -275349,Cc1cc(C)c(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccccc4Cl)C3=O)CC2)c(C)c1,0,0.24861573,12485 -275370,COc1ccc(OC)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1,0,0.11633023,21549 -275373,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1F,0,0.1484603,19513 -275382,CCC(C(=O)OCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.21688867,14582 -275393,CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.24722669,12570 -275399,O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1F,0,0.17921576,17268 -275425,O=C(N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1ccnc1,0,0.1870457,16732 -275435,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1,0,0.1635581,18443 -275449,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.0554718,23607 -275482,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.43866768,4421 -275489,COc1cc(C(=O)NCc2cccs2)ccc1OCc1c(C)noc1C,0,0.33012134,8151 -275502,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc(F)cc1,0,0.23326093,13449 -275510,COc1ccccc1C(=O)NC(=O)CSc1nnc2ccccn12,0,0.19126266,16396 -275513,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1,0,0.16437443,18374 -275527,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c(C)c1,0,0.110417366,21875 -275584,CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.110557675,21866 -275588,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3c(F)cccc3Cl)nc2)CC1,0,0.18544014,16843 -275609,COc1ccc(C(=O)NNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.20033003,15762 -275612,COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.09868616,22409 -275623,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1,0,0.23650818,13253 -275640,COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)cc1,0,0.42499998,4789 -275649,CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23,0,0.35602105,7059 -275655,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2)c1C,0,0.27629048,10825 -275661,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.08861892,22822 -275662,Cc1ccc(OCC(=O)N2C(C)CCCC2C)c([N+](=O)[O-])n1,0,0.15460585,19119 -275675,CCN1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.1897791,16518 -275676,O=C(COc1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1,0,0.23269221,13493 -275691,CCCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O,0,0.22407423,14090 -275701,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O,0,0.043338567,23709 -275710,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1c(Cl)cccc1Cl,0,0.10745589,22010 -275782,COc1cc(C(C)=O)ccc1OCC(=O)OC(C)C(=O)c1ccc(F)cc1,0,0.21355377,14813 -275791,Cc1nc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(Cl)cc1Cl,0,0.1406947,20029 -275797,Cc1cc(-n2c(C)cc(C(=O)COc3ccc(Cl)cc3C(N)=O)c2C)no1,0,0.49937174,3078 -275806,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.16277243,18496 -275814,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(Cl)c1,0,0.22191183,14230 -275839,CC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15380424,19179 -275841,CCCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1=O,0,0.13758166,20257 -275848,Cc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3)cc(=O)oc2c1,0,0.25455424,12085 -275861,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F,0,0.105603725,22104 -275879,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.32869375,8207 -275904,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1cccnc1Cl,0,0.24158901,12940 -275925,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cn2ccccc2n1,0,0.40198964,5443 -275936,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cccs1,0,0.15845269,18816 -275947,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1ccsc1,0,0.17601159,17501 -275958,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.11649395,21540 -275968,COc1ccc(CCNC(=O)COC(=O)c2cncc(Br)c2)cc1OC,0,0.21941799,14406 -275974,Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c2ccccc2n1,0,0.17458518,17598 -275978,Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCCCC1C,0,0.24674554,12603 -275983,O=C1CN(C(=O)COC(=O)Cc2ccccc2F)c2ccccc2N1,0,0.18431039,16920 -276001,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(OC(F)F)cc1,0,0.26711583,11356 -276012,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.1593934,18756 -276039,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1,0,0.26937833,11224 -276053,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3F)cc2)n1,0,0.1160437,21568 -276070,COC(=O)c1cc(NC(=O)COC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1,0,0.205361,15396 -276083,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CC1,0,0.16066052,18669 -276100,COc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(OC)c1,0,0.10083439,22305 -276104,O=C(COC(=O)c1cccs1)Nc1ccc(Cl)cn1,0,0.15591305,19014 -276125,COc1ccccc1OCC(=O)NC1CCCCCCC1,0,0.16892505,18025 -276147,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.1771405,17420 -276152,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.2538169,12139 -276153,CCCCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15410206,19157 -276199,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.11673587,21529 -276205,Cc1ccc(NC(=O)C(C)Sc2nnc3ccccn23)cc1,0,0.20581608,15365 -276209,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1Cl,0,0.2680282,11298 -276211,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.158295,18825 -276231,CC1CCCC(NC(=O)COC(=O)Cc2ccc(Cl)cc2)C1C,0,0.13382794,20517 -276244,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.23369981,13424 -276249,COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.19174305,16363 -276252,CC1CCC(NC(=O)C2CC(O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16833793,18080 -276254,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCC1CCCO1,0,0.22149394,14265 -276256,O=C(COC(=O)COc1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.19758423,15935 -276264,C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1OC,0,0.14442806,19777 -276278,COc1cc(C)ccc1OC(C)C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.24512085,12708 -276292,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.18094847,17139 -276300,Cc1cc(C)nc(NNS(=O)(=O)c2c(F)cc(F)cc2Br)n1,0,0.33502704,7943 -276317,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(N2CCOCC2)cc1,0,0.21080455,15017 -276318,COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.1894074,16542 -276325,O=C(CCNC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.15211222,19292 -276327,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C,0,0.28976142,10110 -276342,Cc1c(NC(=O)c2cccc(NC(=O)COc3cccc(Br)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.2072461,15258 -276348,O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1cccnc1,0,0.30977175,9084 -276359,COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1OC,0,0.12205685,21227 -276370,CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)CC1,0,0.25765973,11898 -276373,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.3491952,7307 -276386,CCOC(=O)C1CCCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.04815902,23679 -276390,O=C(COC(=O)c1cnccn1)Nc1cccc(F)c1,0,0.11492846,21637 -276401,Cc1cc(C)c(C(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1C,0,0.10864289,21960 -276403,O=c1[nH]c(O)c(N=Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)c(=O)[nH]1,0,0.32707942,8283 -276408,CCOc1ccccc1C(=O)NCC(=O)N1CCC(C)CC1,0,0.0790374,23119 -276415,C=CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)OCO2,0,0.32478774,8372 -276427,Cc1cc(C)c(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)c(C)c1,0,0.14625223,19653 -276445,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.17641225,17474 -276466,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.08076748,23063 -276467,O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(Cl)cc(Cl)c1O,0,0.442344,4320 -276476,Cc1cnc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cn1,0,0.16082202,18658 -276477,C=CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.18402353,16939 -276485,COc1cccc(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.11606336,21567 -276489,Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.1292295,20801 -276490,CN(C)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)Nc2ccccc2)c1,0,0.14465013,19761 -276495,Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CC1CCCO1,0,0.3590752,6963 -276500,CCN(CC)C(=O)CSc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.07208544,23287 -276501,COc1ccc(C(C)(C)C)cc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.21167025,14943 -276507,COc1ccccc1CNC(=O)CCNS(=O)(=O)/C=C/c1ccc(C)cc1,0,0.38339755,6076 -276525,Cc1cc(S(=O)(=O)NC(C)c2nnc3ccccn23)ccc1Br,0,0.30323678,9401 -276536,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(OC(F)F)cc1,0,0.14963211,19443 -276541,O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11196957,21805 -276562,CCCn1c(N)c(N(CCOC)C(=O)CSc2c(Cl)cccc2Cl)c(=O)[nH]c1=O,0,0.07140748,23302 -276563,COc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1OC,0,0.11253798,21768 -276574,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1,0,0.3737029,6423 -276586,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.114598095,21655 -276589,Cc1cccc(NC(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)c1,0,0.30051032,9537 -276591,Cn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)n(C)c1=O,0,0.05452876,23619 -276592,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2,0,0.05660344,23588 -276620,COc1ccc(NC(=O)CON=CC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.22931223,13721 -276645,O=C(O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1,0,0.063105926,23492 -276668,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc2cc(Cl)ccc2o1,0,0.30544505,9292 -276693,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCO2,0,0.21622652,14625 -276697,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.25220948,12233 -276708,CN1CCN(C(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1,0,0.282694,10502 -276723,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.28445506,10412 -276727,Cc1noc(C)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.11924543,21385 -276730,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccs1,0,0.21075706,15020 -276732,O=C(CSc1ccccc1F)NNC(=O)c1cncc(Br)c1,0,0.182789,17025 -276744,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.3416612,7655 -276763,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.2883113,10193 -276783,O=C(OCC(=O)c1ccc(Cl)s1)c1cncc(Br)c1,0,0.25895306,11810 -276785,Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)s1,0,0.19479991,16125 -276786,Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c1,0,0.11349655,21711 -276796,Cc1ccc(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c(Br)c1,0,0.09024214,22763 -276799,C[C@@H](C(=O)OCC(=O)c1ccc(F)c(F)c1)N1C(=O)C2CCCCC2C1=O,0,0.09987444,22354 -276811,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.19721344,15958 -276822,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.11135681,21826 -276825,CCN(C(=O)CSc1n[nH]c(N)n1)c1cccc2ccccc12,0,0.20324734,15544 -276831,CCOc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,0,0.1439425,19809 -276837,CSCCC(NC(=O)c1cccc(C)c1)C(=O)NNC(=O)c1cccs1,0,0.11470913,21649 -276844,COC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1,0,0.07766787,23161 -276851,COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CCCC1,0,0.13228935,20623 -276855,O=C(C1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.25365484,12146 -276858,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.3543756,7118 -276865,COc1cc(C(=O)NNC(=O)/C=C/c2ccco2)cc(OC)c1OC,0,0.6281308,1281 -276875,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(C)s2)c(OC)c1,0,0.15048558,19386 -276877,Cc1ccccc1-c1nnn(CC(=O)NC(=O)NC2CCCC2)n1,0,0.17415075,17637 -276888,CN(C(=O)CSc1nnc(-c2cccs2)n1N)c1ccccc1,0,0.13484646,20448 -276904,O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCN1C(=O)CSC1=O,0,0.1473734,19580 -276917,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1,0,0.1277363,20902 -276920,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.34454584,7505 -276956,Cc1ccc(C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)cc1,0,0.15799975,18847 -276977,CCOC(=O)C1CCN(C(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)CC1,0,0.16888629,18029 -276985,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCCC1,0,0.086381584,22897 -276987,N#Cc1ccc(C(=O)NC(=S)N2CCOCC2)cc1,0,0.19178464,16361 -276996,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1,0,0.07486008,23235 -277010,COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.11318437,21730 -277019,O=C(COC(=O)c1ccccc1Br)NCC1CCCO1,0,0.15384723,19175 -277042,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.13082322,20716 -277056,CCc1cccc(C)c1NC(=O)CSc1n[nH]c(N)n1,0,0.28716063,10247 -277061,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.07608532,23203 -277069,CC1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.15813747,18839 -277083,O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cccc(Cl)c1,0,0.31199163,8982 -277108,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.13091868,20711 -277112,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.08061366,23068 -277116,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.289658,10116 -277121,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.03829291,23733 -277164,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.08061366,23069 -277177,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.28362247,10456 -277182,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.122939624,21183 -277183,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C,0,0.087849855,22847 -277195,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.1412931,19990 -277205,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.18179032,17088 -277223,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.1633522,18463 -277244,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.06520528,23453 -277273,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.27848497,10709 -277289,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.07319019,23261 -277291,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.070870236,23310 -277298,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.047265954,23686 -277300,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.13650654,20345 -277304,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.053523134,23628 -277306,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.037520956,23736 -277307,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.08457691,22946 -277310,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.534907,2463 -277321,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.06216389,23510 -277329,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.18889275,16573 -277331,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.17806272,17362 -277343,O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO,0,0.08961284,22782 -277344,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.040751517,23719 -277355,O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.040751517,23720 -277361,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.07048169,23323 -277370,C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.07628917,23200 -277375,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.08517494,22934 -277392,O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.534907,2464 -277400,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.055558946,23605 -277401,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.21058606,15034 -277418,C[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.12067748,21305 -277432,O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.10993416,21896 -277454,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.08147614,23041 -277456,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.28362247,10457 -277458,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.15994942,18713 -277459,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.28362247,10458 -277467,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.06680724,23417 -277476,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.289658,10117 -277499,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.044576835,23701 -277501,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.12969954,20768 -277503,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.086131886,22904 -277509,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.06216389,23511 -277511,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.073533975,23256 -277512,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O,0,0.04903221,23674 -277520,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.055558946,23606 -277538,C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.070934005,23309 -277539,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.12017149,21339 -277549,CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.09215405,22681 -277550,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.09059288,22749 -277561,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.071590185,23295 -277576,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.07284603,23270 -277581,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.09991418,22353 -277583,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.050979093,23656 -277597,CC(C)(C)OC(=O)NCC1=C(N2CCCC2)COC1=O,0,0.15620834,18989 -277611,CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16484725,18333 -277619,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.13138832,20677 -277629,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.23867948,13116 -277637,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.2084691,15177 -277654,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)S(C)(=O)=O,0,0.25356963,12156 -277701,COc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1,0,0.44259655,4315 -277702,COc1ccccc1C1=CN(Cc2ccccc2)CCC1=O,0,0.4700483,3678 -277728,COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1,0,0.7810188,339 -277734,O=c1cc(-c2ccccc2)oc2ccc(Br)cc12,0,0.6889408,818 -277782,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.092736416,22653 -277783,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.094938695,22548 -277793,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.062148165,23512 -277838,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(SC)cc3)c2c1,0,0.7993513,269 -277843,COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2cc1OC,0,0.7364286,532 -277871,O=C(NCCCN1CCOCC1)c1c(-c2ccccc2)sc2ccccc12,0,0.42168838,4886 -277881,c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1,0,0.7549096,449 -277889,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.28818175,10203 -277909,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O3)cc1,0,0.30805627,9174 -277912,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2,0,0.21144642,14967 -277919,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.17941791,17253 -277926,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.1963,16013 -277931,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.045559812,23695 -277990,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)C(=O)Nc1ccccc1,0,0.075692765,23216 -278004,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)O2,0,0.115692325,21586 -278034,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15414119,19152 -278037,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.3195958,8609 -278044,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O,0,0.046517055,23690 -278073,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.104618475,22160 -278087,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08031329,23081 -278091,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.1574595,18887 -278131,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20858572,15171 -278140,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.23052154,13642 -278183,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.10478375,22152 -278197,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(OC)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.066177756,23431 -278200,CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.16933832,17991 -278202,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.1016136,22269 -278226,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.04706288,23687 -278241,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)S(C)(=O)=O,0,0.22483073,14044 -278266,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(C)(=O)=O)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.23290597,13476 -278267,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.23745115,13189 -278272,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.25069195,12348 -278276,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O,0,0.49324554,3190 -278293,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.16798006,18109 -278297,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.14862111,19506 -278304,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.27159336,11102 -278338,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2,0,0.15288669,19242 -278348,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.2204313,14348 -278384,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.11231114,21783 -278390,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.10744102,22012 -278423,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.22321832,14148 -278430,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1,0,0.2413527,12958 -278463,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.23662142,13242 -278471,COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.20311101,15556 -278502,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.33744067,7838 -278507,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.07927723,23107 -278510,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1,0,0.16604154,18253 -278522,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.28570145,10332 -278527,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.23947202,13064 -278538,CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)o2)s1,0,0.23080894,13617 -278540,COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C)o1,0,0.7585642,430 -278558,COCC(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.12644513,20980 -278569,COc1cccc(C(=O)NC2CCSC2=O)c1,0,0.2009485,15721 -278574,CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(C)(=O)=O)cc1,0,0.2534951,12163 -278583,Cc1cc(NC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)no1,0,0.15785712,18859 -278597,COCCNC(=O)C(OC(=O)c1cccs1)c1ccccc1,0,0.18723524,16711 -278607,O=S(=O)(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22321317,14149 -278622,COCCn1nnnc1SCC(=O)c1ccc(F)cc1,0,0.12607217,20996 -278639,O=C(O)C(F)(F)S(=O)(=O)O,0,0.30654296,9234 -278645,CC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.1037893,22194 -278646,CC(OC(=O)C1CCCO1)C(=O)NC1CCCC1,0,0.13331462,20544 -278647,COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.24990544,12398 -278695,CCOC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O,0,0.3183706,8671 -278701,CCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2553737,12034 -278710,CCC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.1424692,19909 -278717,CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22760019,13843 -278723,O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ncccn2)CC1,0,0.20370448,15509 -278746,c1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.20777158,15222 -278747,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0.11756556,21484 -278748,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)NC(C)(C)C)CC1,0,0.21018831,15067 -278767,COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.17662588,17462 -278769,Cc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)no1,0,0.61792815,1388 -278804,CCc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,0,0.22435921,14072 -278816,Fc1cccc(Cl)c1Cn1nnc2c(N3CCC4(CC3)OCCO4)ncnc21,0,0.16369437,18426 -278819,CCCOc1ccc(C(C)(O)CN2CCOCC2)cc1,0,0.2631819,11591 -278870,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(N)=O)n1,0,0.5448172,2305 -278874,COC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C,0,0.11965459,21362 -278877,CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.18070528,17157 -278887,O=C(O)CCNC(=O)c1ccc(Br)o1,0,0.084528394,22948 -278923,CCOC(=O)c1ccccc1NC(=O)CC1SC(=NC)N(C)C1=O,0,0.16653825,18207 -278926,CC1Cc2ccccc2N1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.1754736,17546 -278927,COc1cc(OC)cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.43011108,4655 -278934,Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1,0,0.27268457,11045 -278952,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1,0,0.19220857,16328 -278971,CCOC(=O)N1C(=O)c2cc(OC)ccc2S1(=O)=O,0,0.24774663,12530 -278986,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)ccc1C,0,0.23689947,13224 -279014,Cc1ccc(Cl)cc1N1CCN(Cc2nnnn2Cc2ccco2)CC1,0,0.34043857,7698 -279025,Cc1cc(C(=O)Nc2sccc2C(N)=O)c(C)o1,0,0.304987,9312 -279052,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1OC,0,0.07004452,23335 -279067,CCOc1ccccc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.60456735,1536 -279077,NNC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.3486091,7323 -279105,COc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.24355288,12805 -279133,O=C(O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.17455205,17605 -279136,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.20733264,15252 -279142,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccccc1,0,0.12308582,21173 -279151,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(F)c(Cl)c1,0,0.15946303,18750 -279185,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.18036881,17187 -279190,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1,0,0.49498862,3159 -279215,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)nc(C)n1,0,0.23006384,13681 -279218,CCC(C)c1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.16958857,17974 -279231,O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCOCC1,0,0.120323695,21330 -279248,Cc1cc(NC(=O)COC(=O)c2ccccc2Cl)no1,0,0.14357013,19840 -279250,COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.17164378,17805 -279278,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.12811957,20879 -279284,Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O,0,0.17643952,17472 -279301,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1,0,0.17825496,17345 -279303,CCc1ccc(NC(=O)C(C)OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1,0,0.32761028,8252 -279305,O=C(COC(=O)c1cccnc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12852608,20848 -279307,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.25755176,11906 -279316,CCC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.13462491,20460 -279317,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.091123,22722 -279318,Cc1cc(F)ccc1S(=O)(=O)N(CC(=O)N1CCOCC1)CC(=O)N1CCOCC1,0,0.097513035,22459 -279325,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1F,0,0.2290577,13743 -279328,COc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.08717545,22867 -279381,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cc([N+](=O)[O-])ccc1F,0,0.14676253,19623 -279386,CC1CCN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)CC1,0,0.12821187,20870 -279390,O=C(COC(=O)/C=C/c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.2149647,14712 -279399,Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1[N+](=O)[O-],0,0.15375784,19183 -279402,O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1407364,20024 -279410,COc1cccc(NC(=O)COC(=O)c2sccc2C)c1,0,0.14515886,19726 -279418,O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11411998,21681 -279422,O=C(CNCc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.25641054,11977 -279427,O=C(COc1ncnc2ccccc12)NC1CCCCC1,0,0.16136323,18619 -279431,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)ccc2OC)cc1,0,0.32056186,8567 -279442,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)no1,0,0.34575772,7445 -279446,O=C(CSc1cccc[n+]1[O-])Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.3464779,7409 -279458,O=C(COC(=O)C1CCCCC1)NCc1ccc(Cl)cc1,0,0.19581883,16049 -279470,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(F)c(F)c(F)c2F)c1,0,0.38883436,5876 -279471,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl,0,0.33223766,8067 -279474,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.21885704,14443 -279500,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.12663347,20968 -279511,N#CCCN(C(=S)NC(=O)C1CCCCC1)c1ccccc1F,0,0.16875042,18051 -279536,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.13536085,20412 -279542,O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Oc2ccccc2)c1)c1ccco1,0,0.13049233,20734 -279570,CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccccc1)C2=O,0,0.07837472,23144 -279599,COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.28574657,10330 -279621,COc1cc(OC)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.15626542,18985 -279627,CCSc1nnc(NC(=O)c2ccc3nc[nH]c3c2)s1,0,0.37407288,6412 -279633,Cc1c(C(=O)N2CCCCC2)oc2ccccc12,0,0.27739292,10765 -279637,CC1Cc2ccccc2N1C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.1873263,16704 -279666,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24444696,12749 -279668,CC1CN(C(=O)COc2ccc3ccccc3c2)CC(C)O1,0,0.1476689,19567 -279673,O=C(COC(=O)c1cc2ccccc2cc1O)NCc1ccccc1,0,0.43847737,4427 -279693,Cc1ccnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.15592803,19010 -279698,CN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1,0,0.06275748,23500 -279700,CCOc1ncccc1C(=O)OCC(=O)N1CCC(C)CC1,0,0.14234044,19920 -279709,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCCCC1,0,0.34836632,7336 -279711,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.13229574,20622 -279725,COc1cc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc(OC)c1OC,0,0.4799641,3457 -279728,CN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.123160146,21165 -279733,CC(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.11083087,21853 -279742,O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Br)o1,0,0.048746217,23675 -279749,O=C(COC(=O)c1cnccn1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.07904298,23118 -279753,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.43949032,4401 -279760,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07681014,23183 -279768,O=C(NN=C(c1ccccc1)c1ccccn1)c1ccccc1,1,0.54210085,2347 -279772,O=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])o1,0,0.07849094,23136 -279794,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1O,0,0.2002641,15767 -279803,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.12716244,20931 -279832,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCc2ccccc21,0,0.14771873,19562 -279836,COc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2C)cc1,0,0.25894484,11813 -279838,CC(=O)c1ccc(OCCCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.20546648,15387 -279856,O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.27858883,10704 -279863,COCCCn1cnnc1SC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09215147,22683 -279869,O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18709138,16725 -279870,Cc1cccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c1C,0,0.32980922,8162 -279884,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.44077742,4361 -279886,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(F)cc3)c2)CC1,0,0.09054316,22752 -279894,CCOc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1OCC,0,0.1812741,17126 -279926,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1,0,0.14272888,19893 -279932,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)o1,0,0.5254822,2593 -279935,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1,0,0.17400013,17647 -279937,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.16215442,18548 -279940,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccccc2Br)C1=O,0,0.1424115,19913 -279967,O=C(CCOc1ccccc1)NNC(=O)c1ccccc1,0,0.18887676,16575 -279972,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.1495883,19449 -279982,CN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.056638703,23587 -279989,O=C(COC(=O)C1CCC1)Nc1ccc(Cl)cn1,0,0.1572224,18903 -279990,COc1ccc(CC(=O)NNC(=O)c2ccccc2)cc1OC,0,0.245724,12668 -280014,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccs2)c1C,0,0.18006894,17209 -280021,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1N1CCOCC1,0,0.26467776,11505 -280024,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.30669403,9227 -280027,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCCCC1,0,0.16392583,18409 -280039,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.16165484,18593 -280041,COc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.33643705,7880 -280050,COCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)oc2ccccc12,0,0.22810175,13815 -280101,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(N)s1,0,0.08965504,22779 -280111,O=C(CSc1ccc(Br)cc1)NC1CCCCCC1,0,0.22645645,13925 -280116,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)C1CCCCC1,0,0.122953616,21180 -280120,CN(C(=O)c1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.1136528,21704 -280121,CCN(C(=O)CSc1nnnn1C)C1CCCCC1,0,0.11746703,21491 -280130,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)n1,0,0.105369784,22116 -280139,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(F)ccc1F,0,0.449759,4136 -280143,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.1533792,19208 -280148,Cc1cc(=O)[nH]c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)n1,0,0.10652705,22052 -280166,CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccccc1,0,0.15061073,19376 -280173,CC1CCCC(C)N1C(=O)COC(=O)c1cccs1,0,0.15871438,18799 -280176,CC(OC(=O)c1cccc(N(C)C)c1)C(=O)N1CCc2ccccc2C1,0,0.23124537,13589 -280183,O=C(COC(=O)CCC(=O)N1CCOCC1)Nc1ccc(Br)cc1Br,0,0.05478822,23614 -280184,Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.40517348,5334 -280198,NC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,1,0.3722335,6482 -280199,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.12643321,20981 -280226,CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.12913243,20807 -280227,Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1290623,20813 -280268,Cc1cc(NC(=O)COC(=O)c2ccc(C)c(C)c2)no1,0,0.14949766,19453 -280280,C=CCN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.32134312,8527 -280298,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccccc2F)c1C,0,0.20197414,15654 -280303,O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.19030254,16482 -280310,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccs1,0,0.13376671,20519 -280314,COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.097591735,22453 -280343,Cc1csc(=O)n1CCC(=O)N(C)Cc1c(F)cccc1Cl,0,0.18760727,16681 -280344,Cc1n[nH]c(C)c1NC(=O)CSc1nnnn1-c1cccc(F)c1,0,0.11796468,21460 -280360,COc1ccccc1NCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.1200308,21344 -280363,CC1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC(C)O1,0,0.36550903,6743 -280398,CCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c2ccccc2c1=O,0,0.42639023,4756 -280438,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N,0,0.17574453,17522 -280474,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.12245445,21210 -280502,CCCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.041620776,23717 -280509,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.2359571,13292 -280518,CC1CC1C(=O)OCC(=O)NCc1ccccc1,0,0.19693074,15978 -280524,COc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1,0,0.5495941,2226 -280549,COc1cc(OC)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.21979067,14379 -280563,Cc1cc(C)n2nc(SCC(=O)N3CCC(C(=O)O)CC3)nc2n1,0,0.06202105,23515 -280586,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1,0,0.10078388,22309 -280587,COc1cc(/C=C/C(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC,0,0.31797895,8692 -280590,COc1cc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC,0,0.20934165,15124 -280595,O=C(COC(=O)c1cc2ccccc2cc1O)NC1CCCCC1,0,0.2285856,13779 -280614,CC(C)c1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.11729589,21502 -280626,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.077040605,23178 -280632,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccccc12,0,0.27336136,11004 -280651,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCC(C)CC2)cc1,0,0.18819068,16629 -280658,CC(=O)c1cc2c(cc1NC(=O)C1CN(C(C)=O)c3ccccc3O1)OCO2,0,0.24012095,13030 -280672,CC1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc2S1,0,0.1929792,16265 -280680,COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.51761955,2729 -280683,O=C(COC(=O)c1ccccc1O)NCCc1c[nH]c2ccccc12,0,0.29608905,9760 -280691,Cc1c2c(nc3c(C)cccc13)OC(C)C2,0,0.5116112,2836 -280694,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20578374,15366 -280698,CC1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.37106103,6524 -280704,O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cc(-c2cccnc2)nc2ccccc12,0,0.7339379,549 -280709,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(C)n1,0,0.2960524,9761 -280719,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccco1,0,0.12342493,21145 -280723,CCOc1ccc(C=NNC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.48833063,3301 -280724,CN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1)C1CCCCC1,0,0.070302054,23327 -280732,COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CC2)cc1,0,0.10270212,22234 -280736,O=C(CNC(=O)c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.13730603,20281 -280798,CCCCN(C(=O)c1ccncc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06900499,23357 -280815,Cc1cc(C)n2nc(SC(C)C(=O)Nc3ccccc3F)nc2n1,0,0.2495667,12425 -280852,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCCc1ccccc1,0,0.091968276,22688 -280860,O=C(O)COc1ccccc1C=NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.3659794,6726 -280872,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)O)C1,0,0.1737918,17656 -280877,O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(Br)cc1,0,0.119536296,21368 -280884,CC(=O)Nc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1,0,0.1903284,16478 -280903,O=C(CCC(=O)c1cccs1)NNC(=O)c1cc(Cl)ccc1Cl,0,0.17965622,17237 -280908,Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.15456665,19122 -280913,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(F)cc1,0,0.14930587,19464 -280916,CN1CCN(C(=O)CNC(=O)c2cccs2)CC1,0,0.08073692,23065 -280920,Cc1cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)n1C,0,0.15896547,18788 -280935,C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.105451204,22112 -280960,COc1ccc2c(COC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)cc(=O)oc2c1,0,0.22483289,14043 -280968,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1,0,0.22773187,13835 -280982,C=CCn1cnnc1SCC(=O)N(C)CC1COc2ccccc2O1,0,0.07635922,23197 -281000,CCc1noc(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.282306,10523 -281002,CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(-c3ccco3)on2)c1C,0,0.49144676,3225 -281010,Cc1cccc(NC(=O)CNC(=O)CSc2ncccn2)c1C,0,0.13130069,20685 -281034,Cc1ccsc1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.24488108,12724 -281035,O=C(c1cnccn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.17336303,17677 -281044,O=C(CCNC(=O)c1ccco1)NCc1ccc(C(=O)O)cc1,0,0.07680918,23184 -281052,CC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.13742727,20270 -281063,CN(CC1COc2ccccc2O1)C(=O)CSc1ncccn1,0,0.15126307,19338 -281072,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nccn2C)cc1,0,0.11194011,21807 -281077,CCN(C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1,0,0.35238868,7188 -281092,CC1CN(C(C)C(=O)NNC(=O)c2ccc(F)cc2)CC(C)O1,0,0.181682,17095 -281100,O=C(COc1ccc(-c2nnco2)cc1)N1CCOCC1,0,0.0531712,23632 -281101,CC(OC(=O)Cc1ccc(Br)cc1)C(=O)NC1CCCC1,0,0.105341665,22118 -281112,CN(Cc1cccc(Cl)c1Cl)C(=O)CCNC(=O)c1ccco1,0,0.11937429,21381 -281113,O=C(CCCOc1ccccc1)NNC(=O)c1ccncc1,0,0.23172562,13561 -281118,NC(=O)c1ccsc1NC(=O)COC(=O)c1cccnc1Cl,0,0.1437713,19820 -281128,Cc1ccc(C(C)C)cc1OCC(=O)NCCCn1ccnc1,0,0.124122635,21112 -281135,COc1cc(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.25096726,12328 -281136,Cn1cccc1C(=O)OCC(=O)Nc1sccc1C#N,0,0.11481962,21644 -281150,Cc1ccc(NC(=O)CO/N=C(\N)c2ccccc2)cc1C,0,0.35105905,7238 -281159,CSCc1ccc(C(=O)OCc2nc3ccccc3s2)o1,0,0.2207215,14327 -281160,CCOc1ccccc1C(=O)NC(C(=O)NCCc1ccccn1)C(C)C,0,0.12973031,20765 -281165,COc1ccc(C(=O)NNC(=O)Cc2nc3ccccc3n2C)cc1,0,0.38047463,6175 -281166,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.2207716,14317 -281175,NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccco2)cc1,0,0.35770813,7004 -281177,O=C(NN=Cc1ccc(N2CCOCC2)s1)c1ccc([N+](=O)[O-])cc1,0,0.56867,1974 -281213,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(F)cc1,0,0.13931255,20126 -281228,CC1CCCC(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)C1C,0,0.095692866,22525 -281231,CCOc1ccc2nc(SCC(=O)NCC3CCCO3)sc2c1,0,0.2664388,11391 -281232,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCCC2)c1,0,0.21923971,14419 -281240,O=C(COC(=O)COc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.15286826,19244 -281251,COc1cccc(NC(=O)COc2cccnc2[N+](=O)[O-])c1,0,0.22524424,14011 -281262,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)nc1,0,0.34349543,7560 -281265,Cc1c(NC(=O)C(C)Oc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2761706,10828 -281282,O=C(NCCc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.4703051,3676 -281292,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.15243243,19275 -281300,CC(C)COc1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.35396498,7132 -281310,CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.16435403,18375 -281318,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1CCCO1,0,0.10574426,22094 -281326,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1,0,0.16198273,18553 -281334,CC1CCCC(NC(=O)CN2C(=O)NC(C)(c3cc(F)ccc3F)C2=O)C1C,0,0.18803512,16647 -281339,Cc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.25791907,11877 -281352,NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.35189605,7208 -281367,Cn1nc(C(=O)NCC(c2cccs2)N2CCOCC2)c2ccccc2c1=O,0,0.1832818,16997 -281369,Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.19232094,16319 -281374,CSCCC(NS(=O)(=O)c1ccc(C)cc1C)C(=O)Nc1cccnc1,0,0.16947885,17984 -281390,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1F,0,0.085930414,22913 -281395,Nc1nc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2s1,0,0.41453966,5083 -281397,O=C(CSc1nnc2ccccn12)NNC(=O)c1cccc(Cl)c1,0,0.18219905,17058 -281400,O=C(Nc1cccc(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.21161766,14948 -281423,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1,0,0.118600555,21427 -281450,O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.17471908,17587 -281472,Cc1nc(Cc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)cs1,0,0.15047225,19389 -281484,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.16876712,18048 -281501,COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)CC3)cc2)cc1,0,0.12079417,21298 -281504,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2ccccc2c1,0,0.27732828,10768 -281554,Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.3354673,7922 -281555,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1N1CCOCC1,0,0.21785274,14520 -281556,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,0,0.3100773,9071 -281562,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.24386266,12793 -281571,Cc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C,0,0.14563021,19698 -281587,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1OC(F)F,0,0.08195794,23027 -281616,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1,0,0.093958996,22590 -281621,COC(=O)c1ccc(C)c(NC(=O)CCn2[nH]c(=O)ccc2=O)c1,0,0.113302425,21723 -281625,CCOc1ccc(/C(CCC(=O)O)=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.19189696,16349 -281643,CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2cc(C)oc2C)c1C,0,0.71290565,670 -281657,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.13094041,20708 -281666,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CC(=O)Nc5ccccc54)nc32)cc1,0,0.13831447,20198 -281669,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.2865513,10282 -281688,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.2655227,11454 -281698,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.2359132,13295 -281701,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.152641,19263 -281704,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.2570897,11930 -281713,CCC(=O)c1ccc(OCC(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1,0,0.22460036,14053 -281718,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.09110717,22724 -281728,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccco2)c1C,0,0.17155948,17812 -281729,Cc1cc(C(=O)NC2CCCCCC2)c2ccccc2n1,0,0.32482386,8369 -281739,Cc1csc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1,0,0.056164756,23596 -281740,COc1cc2nc(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)[nH]c(=O)c2cc1OC,0,0.41996628,4930 -281743,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.23135458,13586 -281754,CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.21853568,14472 -281761,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.26313585,11594 -281772,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.2588667,11823 -281773,COc1ccc2c(CC(=O)NNC(=O)c3ccccc3F)coc2c1,0,0.25840634,11851 -281790,COc1ccc(NC(=O)CCOc2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.16165999,18592 -281822,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccco1,0,0.2954818,9799 -281837,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1c(F)cccc1F,0,0.10285865,22222 -281841,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cnc(Cl)c(Cl)c1,0,0.10842806,21975 -281853,CC1CCCCC1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.12811376,20880 -281864,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCC3)c2)cc1,0,0.15587658,19019 -281865,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1ccc(F)cc1F,0,0.33373144,8006 -281869,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1F,0,0.23361775,13428 -281911,Cc1cccc(C(C)C)c1NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.34527045,7474 -281928,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.28461096,10400 -281953,CC1CCCC(NC(=O)COC(=O)COc2cccc(F)c2)C1C,0,0.11728555,21503 -281967,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccc(Cl)cc1,0,0.11563331,21592 -281975,COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.1764025,17477 -281977,Nn1c(SCC(=O)NC2CCCCCC2)nnc1C(F)(F)F,0,0.14814578,19534 -281985,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccccc1,0,0.13460554,20465 -281986,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)c3ccccc3)c2)cc1,0,0.1692526,18000 -282012,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)cc1,0,0.22481127,14045 -282031,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(C)CCc1ccccc1,0,0.17247868,17748 -282037,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16062269,18673 -282055,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1,0,0.11571196,21584 -282066,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2F)ccc1N1CCOCC1,0,0.32710016,8280 -282069,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.21297203,14855 -282089,Nc1nc(SCC(=O)Nc2ccc(Br)cc2Br)n[nH]1,0,0.17834207,17333 -282090,COc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1OC,0,0.2795123,10663 -282107,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(OC)cc3)ccc2N2CCOCC2)cc1,0,0.32022542,8580 -282112,O=C(OCC(=O)N1CCCC1)c1cc(=O)c2ccccc2o1,0,0.060703598,23543 -282123,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.41640282,5036 -282157,O=C(NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.097568884,22454 -282196,COc1ccc(NC(=O)Cc2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.1917783,16362 -282206,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.17102434,17858 -282219,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccn2)CC1,0,0.3603764,6932 -282222,NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.3823222,6114 -282228,O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1,0,0.2426095,12867 -282244,CC(=O)c1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1,0,0.17591205,17512 -282245,CCCCCCn1nc(C(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.122504294,21205 -282246,Cc1cc(NC(=O)CSCC(=O)NC(C)c2ccccc2)no1,0,0.12653787,20974 -282253,COc1ccc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1,0,0.26407963,11539 -282263,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(OC)c3O)CC2)cc1,0,0.26883003,11252 -282272,CC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.13814397,20207 -282273,N#CCC(=O)Nc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1,0,0.30091235,9517 -282274,C=CCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C,0,0.4830873,3401 -282283,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(Cl)s2)C1=O,0,0.19214272,16336 -282293,COc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09145445,22703 -282297,CCOc1ccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)cc1OCC,0,0.13844001,20187 -282304,O=C(COC(=O)c1ccccc1O)Nc1ccc2ccccc2c1,0,0.28459755,10404 -282309,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSCc2c(C)noc2C)ccc1C,0,0.12585835,21010 -282339,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O,0,0.19117393,16403 -282352,COc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1OC,0,0.16167435,18589 -282355,Cc1ccc(SCC(=O)NNC(=O)CCS(=O)(=O)c2ccccc2)cc1,0,0.27687773,10795 -282371,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(CC)noc1C,0,0.16426213,18383 -282378,O=Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.24991933,12397 -282393,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.34817666,7342 -282400,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.12581888,21012 -282404,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)[nH]c(=O)c2cc1OC,0,0.282495,10512 -282418,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1,0,0.32738528,8260 -282420,C=CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC,0,0.36298674,6833 -282426,COc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC,0,0.09397796,22588 -282428,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.09946504,22374 -282434,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08081612,23061 -282439,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.43519324,4510 -282444,CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)C1CCS(=O)(=O)C1,0,0.06503737,23456 -282447,CC1(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1(Cl)Cl,0,0.042556364,23713 -282452,CC(Sc1nncn1C)C(=O)NCCC1=CCCCC1,0,0.0668665,23416 -282458,O=C(CNC(=O)c1ccccc1)NCCCSc1ccccc1,0,0.12330432,21156 -282465,NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.10838672,21977 -282468,CS(=O)(=O)Cc1ccc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.27954614,10659 -282476,CCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)c2cccs2)C(C)C)cc1,0,0.11357359,21710 -282488,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)cc3OC)c2)cc1,0,0.2918922,9997 -282497,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1,0,0.23636588,13261 -282514,Cc1ccc(-c2cc(C(=O)NCC(c3ccccc3)N(C)C)c3ccccc3n2)o1,1,0.67521375,902 -282515,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)c(O)c3)c2)cc1,0,0.43690708,4472 -282541,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.5019879,3015 -282548,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1OC,0,0.56106395,2061 -282560,Cc1c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12,0,0.27679428,10802 -282572,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.10511234,22131 -282607,N#Cc1ccccc1OCC(=O)NNC(=O)CNC(=O)c1ccc(Br)o1,0,0.091120675,22723 -282615,Cc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.15347481,19204 -282616,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(Cl)c1,0,0.24392293,12784 -282619,CC(=O)c1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3224441,8488 -282627,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc2C1,0,0.067974895,23387 -282639,COc1ccc(C(C)=O)cc1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.18227349,17053 -282642,COc1ccc(CNC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.3491152,7311 -282649,CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.24130265,12965 -282656,CC(C)CN(C(=O)CN(C)CC(=O)Nc1ccccc1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19405152,16179 -282661,Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1,0,0.19919941,15834 -282669,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1,0,0.2877753,10223 -282673,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.28708166,10255 -282680,Cc1c(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.45997074,3889 -282694,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.31435966,8875 -282703,CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.13232763,20621 -282754,CCCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NC1CCCC1,0,0.113321565,21721 -282784,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,0,0.4300536,4657 -282798,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.07755181,23166 -282799,CC[C@H]1C/C=C\Cc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.15375547,19184 -282800,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.3189062,8647 -282815,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.0793163,23105 -282846,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N,0,0.09950219,22370 -282886,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O,0,0.33635816,7883 -282888,CC(CNC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)c1ccccc1,0,0.38785076,5910 -282893,COc1ccc(CN(C)C(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1OC,0,0.47455242,3578 -282962,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.21489239,14719 -282969,CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)CO1,0,0.34170452,7649 -282973,COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.15459819,19120 -283014,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1OC,0,0.1642922,18378 -283028,COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)c1,0,0.21147716,14961 -283029,CC(=O)Nc1ccccc1OC(=O)N(C)C,0,0.19893838,15840 -283032,Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1,0,0.20643184,15316 -283048,Cc1cc(N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)n2ncnc2n1,0,0.21159245,14951 -283059,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O,0,0.14893188,19479 -283060,CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC,0,0.28351107,10465 -283066,CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N,0,0.2578391,11884 -283082,Cc1ccc(C(=O)NCC(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.077804565,23158 -283089,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)CC1,0,0.3368565,7861 -283096,CCCC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.14748062,19576 -283111,Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)no1,0,0.6099555,1470 -283118,COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1,0,0.17895207,17282 -283141,COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.27540052,10868 -283163,COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c2ccc(F)cc2)cc1,0,0.2285175,13784 -283197,O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.22702736,13878 -283215,COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.05644505,23590 -283216,O=C(O)CCn1c(C(=O)O)cc2sccc21,0,0.05870408,23566 -283266,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.076630406,23191 -283276,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Br)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.11031148,21884 -283283,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)c(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.08311544,22994 -283285,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3cccs3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15611444,19000 -283292,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.11031148,21885 -283316,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.16112216,18636 -283319,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.16948168,17983 -283321,COc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC3CCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.15473115,19108 -283322,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(CC)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.15650468,18965 -283324,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc4c(c3)OCO4)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.1469624,19604 -283332,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.12229849,21217 -283336,CC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(C)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.15364492,19195 -283342,COc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccccc2)cc1,0,0.120662294,21307 -283348,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.207309,15254 -283364,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1,0,0.12818171,20875 -283381,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.27821118,10728 -283386,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.24530205,12690 -283429,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.39133498,5774 -283482,COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.25799045,11870 -283490,COCCNC(=O)C(c1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.1162941,21551 -283501,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCC1,0,0.38904527,5867 -283519,CCC(=O)N1CCN(c2cc(C)ccc2C)CC1,0,0.1630914,18480 -283525,O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1,0,0.7041896,717 -283527,Cc1cc(C)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,0,0.18754463,16687 -283551,CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.15768887,18867 -283569,C#C[C@]1(O)CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=C[C@H]3O,0,0.76400274,411 -283594,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2=O,0,0.2729996,11033 -283631,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)n1,0,0.06954475,23344 -283633,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.04223661,23716 -283634,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.06313002,23491 -283640,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.068593636,23372 -283692,COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1,0,0.15310438,19229 -283713,O=C(NC1CCCCC1)C1CCN(c2cnccn2)CC1,0,0.16733585,18162 -283718,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,0,0.1926737,16293 -283735,COc1ccc(NC2CC(=O)NC2=O)cc1,0,0.25211307,12241 -283767,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)cc1,0,0.47720405,3525 -283774,N#Cc1nc(COc2ccccc2)oc1NCCN1CCOCC1,0,0.23390229,13413 -283787,CNC(=O)NCCN1CCCC1=O,0,0.12918708,20804 -283800,COc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.14093263,20013 -283816,COc1cccc(-c2nnn(CCC(=O)O)n2)c1,0,0.13097806,20706 -283819,COCCNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12,0,0.5856704,1757 -283836,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(N(C)C)cc1,0,0.2535908,12154 -283839,CC1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1,0,0.1321308,20633 -283870,COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.1561851,18991 -283910,CCOc1ccccc1N(CC(=O)OC)S(C)(=O)=O,0,0.27753136,10762 -283929,Cc1cccc(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1,0,0.3301843,8147 -283940,CCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.17831479,17339 -283947,O=C(O)C1CCCN1C(=O)Oc1ccccc1,0,0.23539683,13325 -283957,COc1cccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)c1,0,0.12720035,20929 -283976,Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)o1,0,0.2852145,10368 -283980,Cc1ccnc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1,0,0.22635956,13934 -283987,O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccc(F)cc2)s1,0,0.3475942,7359 -284008,Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)c1C,0,0.30768657,9192 -284018,CCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC,0,0.092225514,22677 -284019,O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccccc2Cl)cc1,0,0.15547746,19054 -284049,COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.19950607,15814 -284077,CNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1,0,0.22049984,14344 -284104,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc1OC,0,0.32003304,8588 -284108,CCCNC(=O)NC1C(NC(=O)NCCC)N(C)C(=O)N1C,0,0.11946791,21372 -284143,c1ccc(Cn2ccnc2)cc1,0,0.29811758,9658 -284154,CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N,0,0.22869293,13769 -284162,Cc1c(C(Nc2ccccn2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.45125273,4090 -284180,CCC(=O)Nn1c(C)nnc1C,0,0.14537886,19710 -284201,Cc1cc2c(ccc3c2no[n+]3[O-])nn1,0,0.392532,5738 -284215,c1cc2c(nn1)CCc1nonc1-2,0,0.23175454,13555 -284225,OCCOCCn1c2ccccc2c2ccccc21,0,0.27087694,11148 -284281,CCOc1ccc(CC2CC(=O)NC2=O)cc1,0,0.19978473,15800 -284291,COc1ccc2[nH]c(C)c(C(=O)CN3CCOCC3)c2c1,0,0.16119097,18630 -284295,CCCOC(=O)NC1C(NC(=O)OCCC)N(C)C(=O)N1C,0,0.13772674,20244 -284297,Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.37569445,6345 -284304,CC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1,0,0.3684024,6638 -284305,Cc1cc(=O)[nH]c(COc2ccccc2)n1,0,0.43698868,4470 -284307,CCOC(=O)C1=C(N)c2ccccc2CC1C(C)C,0,0.34907115,7312 -284328,CCC1(CC)C(=O)NC(=O)NC1=Nc1cccc(OC)c1,0,0.31075862,9041 -284343,CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1,0,0.18491314,16880 -284349,CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.42923313,4677 -284356,CCOC(=O)c1cc2cc(OC)ccc2[nH]1,0,0.317071,8739 -284360,COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.18494095,16877 -284371,CCC(Oc1ccc2ccccc2c1)C(=O)O,0,0.2758614,10843 -284403,O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O,0,0.11557425,21595 -284429,O=P(COCCO)(c1ccccc1)c1ccccc1,0,0.36065248,6921 -284444,O=C(O)CCCC(=O)Nc1ccccc1C(=O)O,0,0.059662875,23553 -284449,COC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F,0,0.18807375,16643 -284452,CCOC(=O)C(NC(=O)CC)(Nc1cc(C)on1)C(F)(F)F,0,0.24018106,13026 -284461,Clc1ccc(-c2cn3c(n2)CCC3)cc1,0,0.35628775,7052 -284465,CCOC(=O)C(NC(=O)Nc1ccccc1)(OCC)C(F)(F)F,0,0.20156004,15681 -284471,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.38900065,5868 -284489,CCOP(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1N1CCCCC1,0,0.4502215,4121 -284496,CC(/C=C/c1ccc(Cl)o1)=C\C(=O)O,0,0.7018158,735 -284501,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.2495806,12422 -284502,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.17318171,17689 -284520,Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.16805388,18103 -284554,CNP(=S)(NC)OCCOc1ccc(OC)cc1,0,0.21205199,14911 -284566,CSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,0,0.41323492,5114 -284584,CCc1cc2c(=O)c(-c3cscn3)coc2cc1O,0,0.5744915,1909 -284600,Cc1ccc2c(n1)sc1c(N)ncnc12,0,0.61828065,1386 -284615,CCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1,0,0.24418075,12764 -284627,CC(C)OC(=O)CC1=NC(=O)CS1,0,0.06659228,23422 -284632,COC(=O)CC1=NC(=O)CS1,0,0.07590991,23209 -284640,COC(=O)CSc1nc(N)nc(C)c1Br,0,0.17954606,17244 -284655,Cc1nnsc1C(=O)Nc1ccccc1Cl,0,0.3017043,9472 -284659,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1,0,0.3669951,6690 -284670,CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.18035854,17191 -284672,O=C(Cc1cscn1)c1ccc(O)cc1O,0,0.40154132,5448 -284684,C=C(C)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4,0,0.24029434,13019 -284690,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.1448394,19749 -284691,COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1,1,0.80208904,262 -284696,CCOC(=O)CC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.22872609,13763 -284707,CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,0,0.70629776,707 -284749,CSc1cc(C)nc(N(C)C(C)=O)n1,0,0.30749294,9202 -284762,COc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.15003042,19421 -284771,CCCc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.45996913,3890 -284838,Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1,0,0.12388365,21118 -284880,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1,0,0.47975734,3464 -284887,COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1,1,0.5209226,2680 -284899,Cc1ccc(N(C=NC#N)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.09978717,22360 -284900,Cc1nnc(N2CCCCC2)c2ccccc12,0,0.23479465,13356 -284926,CCN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,0,0.38479346,6021 -284928,Cc1csc2nc(CSc3nc4ccccc4o3)cn12,0,0.26227885,11633 -284930,COCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C,0,0.18554023,16826 -284956,Cc1ccc(CC2(O)CC(C)N(C)CC2C)c(C)c1,0,0.108498655,21969 -284959,CCNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.04125212,23718 -284963,NCC(O)COCCC12CC3CC(CC(C3)C1)C2,0,0.25339302,12173 -284964,CC1(C)CC(=NO)CC(C)(C)N1,0,0.2879842,10213 -284973,C=CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1,0,0.1845939,16898 -284978,OCC(CO)(CO)n1cnnn1,0,0.31236848,8959 -284985,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2)n1,0,0.40430394,5369 -285007,CC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl,0,0.3007651,9525 -285009,Oc1ccc2nc(Cc3ccccc3)[nH]c2c1,0,0.44771752,4197 -285011,CCOC(=O)CC(=O)Nc1nnc(CC(C)C)s1,0,0.13017313,20751 -285016,COc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1,0,0.4895993,3264 -285042,CCCOC(=O)CSc1nc(N)c(C#N)c(CC)c1C#N,0,0.40795702,5264 -285052,Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.61450225,1428 -285072,Cc1cc(OCC(=O)O)c2ccccc2n1,0,0.3033092,9394 -285082,CC(=O)Nc1cccc2c1OCCO2,0,0.19649072,16001 -285091,CCCC(=O)N1c2ccccc2[C@@H](N(C(C)=O)c2ccccc2)C[C@H]1C,0,0.1467529,19624 -285105,Cc1cccc(N2CC(=O)N(c3cccc(C)c3)CC2=O)c1,0,0.4331754,4565 -285152,CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1,0,0.16414058,18392 -285163,CCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.34134927,7663 -285166,Cc1ccc(Nc2nc3nonc3[nH]c2=O)cc1,0,0.33230615,8066 -285197,CCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F,0,0.18863627,16590 -285199,CCOC(=O)c1cc(C)n(Cc2cccc(OC)c2OC)c1C,0,0.45500052,3996 -285226,Cc1csc2nc(CSc3ccc(Cl)cc3)cn12,0,0.18590023,16804 -285229,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(NC(C)=O)cc1,0,0.3830194,6087 -285230,CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,1,0.9334522,32 -285238,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.41096243,5180 -285256,O=C(Nc1c(-c2ccccc2)nc2c(Br)cc(Br)cn12)c1ccco1,0,0.632713,1229 -285282,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.19839853,15876 -285283,COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.22178888,14242 -285284,COc1ccc(C(=O)NCC(=O)n2nc(C)cc2C)cc1OC,0,0.11383,21692 -285291,CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.36986324,6582 -285317,CN1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,0,0.14325616,19861 -285327,Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2,0,0.46894792,3711 -285379,COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1,0,0.18299133,17009 -285403,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1,0,0.23167425,13567 -285423,C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1,0,0.44018453,4379 -285425,CCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N(CC(C)C)CC(C)C,0,0.41227284,5146 -285434,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)CC1,0,0.15797053,18850 -285442,COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC,0,0.9566564,18 -285445,Cc1cc(=O)oc(C)c1C(=O)NCC(C)C,0,0.24600834,12649 -285449,CCc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.19247428,16308 -285461,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1,1,0.9422747,25 -285472,C=CCN=C(CC)C1=C(O)CCCC1=O,0,0.31995362,8592 -285473,O=c1cc(O)n(-c2ccccc2F)c(=S)[nH]1,0,0.2126154,14878 -285485,CC1(C)CC(=O)C(C=NCC(O)c2ccccc2)=C(O)C1,0,0.09726974,22468 -285501,CC1(C)CC(=O)c2cc(C(=O)N3CCCC(C)(C)C3)c(=O)n(-c3ccccc3)c2C1,0,0.19678156,15985 -285516,COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1OC,0,0.32244468,8487 -285520,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,0,0.5999125,1593 -285554,COC(=O)c1cc(Br)c(=O)n(Cc2ccco2)c1,0,0.24891485,12463 -285564,COc1cccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1040084,22188 -285579,Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1,0,0.35023367,7273 -285581,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1,0,0.23087458,13614 -285583,COc1cc(Cn2ccnc2)c(OC)cc1Cn1ccnc1,0,0.2728924,11038 -285601,CCCCCCSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.36211136,6871 -285602,Cn1c(=O)c2c(nc(Br)n2CCc2ccccc2)n(C)c1=O,0,0.15665175,18945 -285607,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.14793985,19546 -285667,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCOCC1,0,0.3480395,7345 -285682,CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,0,0.18141368,17114 -285690,CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl,0,0.33956528,7737 -285703,CCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.42003122,4927 -285737,CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21,0,0.24333732,12817 -285746,O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1,0,0.4520492,4062 -285752,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.29949528,9593 -285800,C=C(Br)Cn1c(CCCC)nc2ccccc21,0,0.312913,8936 -285806,CCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.42013463,4921 -285820,O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccco1,0,0.1296135,20778 -285822,CC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.18296221,17012 -285837,c1ccc(-c2n[nH]c3c2CCC3)cc1,0,0.37244844,6473 -285840,CCOc1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.324266,8400 -285852,CCOC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1,0,0.28927314,10136 -285874,O=C(NCC(F)(F)F)Nc1ncccn1,0,0.22697774,13884 -285882,COc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1,0,0.37697136,6295 -285891,CCN(CC)c1nc(C#N)cc(-c2ccc(OC)cc2)n1,1,0.6870424,828 -285900,CCOC(=O)C(Oc1ccc(=O)[nH]n1)C(C)=O,0,0.21072118,15025 -285940,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCN1CCOCC1,0,0.5824348,1806 -285946,CN(C)CP(=O)(O)CN(C)C=O,0,0.34162155,7656 -285973,Cc1cc(C(F)(F)F)nn1CC(=O)NCC1CCCO1,0,0.15019678,19408 -285984,CCCCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.20634976,15320 -285993,CC(=O)c1c(C)n([O-])c2cc(C)ccc2[n+]1=O,0,0.30169722,9473 -286007,O=C(O)CCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.2769445,10790 -286017,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc2)nn1,0,0.26400197,11551 -286029,COc1ccc(-n2c(SC)nc3ccccc3c2=O)cc1,0,0.3763726,6318 -286034,CCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21,0,0.42525637,4783 -286046,O=C(NCc1cccnc1)NC(C(F)(F)F)C(F)(F)F,0,0.19143333,16385 -286082,COc1ccc2c(c1)n([O-])c(C)c(C(C)=O)[n+]2=O,0,0.29024196,10086 -286113,COc1ccc(OC(=O)c2cc3ccccc3o2)cc1,0,0.39810985,5560 -286116,CCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.18685998,16743 -286126,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(Cl)c1,0,0.38185135,6123 -286130,CCCOc1cccc(-c2nnc(N)s2)c1,0,0.18130471,17124 -286132,CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.23770937,13171 -286134,O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1,0,0.3520806,7199 -286142,CCCCSP1(=S)NCCCO1,0,0.37682012,6302 -286144,COc1cccc(OC)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.6179173,1389 -286149,COC(=O)c1c(C#N)c(N)nc2c1CCC2,0,0.54294276,2334 -286151,Cc1c([C@H]2[C@@H](CC#N)C2(C)C)c2ccccc2n1C,0,0.28964797,10118 -286165,CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C(C(=O)OC)C(=O)N1,0,0.29212713,9982 -286178,CCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1,0,0.24546137,12683 -286252,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(O)c(OC)c2)cc1,0,0.19703983,15969 -286262,CC(C)CCOCC(=O)Oc1ccccc1C(=O)O,0,0.08307883,22995 -286266,O=C(CSc1nc2ccccc2s1)N1CCOCC1,0,0.1705694,17906 -286271,CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21,1,0.9694792,12 -286273,COc1ccc(N2CC(=O)N(c3ccc(OC)c(OC)c3)CC2=O)cc1OC,0,0.47715685,3531 -286290,COc1ccccc1N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.53078103,2521 -286296,CCN(CC)CCn1c2ccccc2c2cnc(N=CN(C)C)c(C#N)c21,0,0.6436768,1132 -286309,C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.33044556,8139 -286320,CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1,0,0.5073396,2919 -286338,NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.15040998,19395 -286340,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.24157025,12942 -286343,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1CCO,0,0.23161337,13569 -286353,CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1,0,0.7274048,585 -286354,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccco1,0,0.4681134,3729 -286361,COC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O,0,0.47240666,3628 -286369,CCCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1,0,0.18525638,16855 -286374,CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.28389302,10445 -286387,CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O,0,0.29613328,9758 -286392,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1,0,0.6881962,822 -286432,CN1C(=O)CC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O,0,0.2701036,11188 -286434,COC(=O)c1ccc(C2NC(C(=O)O)CS2)cc1,0,0.14133729,19986 -286463,CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.41120458,5171 -286465,CCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.09527427,22540 -286471,CSc1ccccc1NC(=O)c1c(Br)cnn1C,0,0.2800197,10640 -286480,COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.37894046,6227 -286485,COc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.24713464,12580 -286492,CCCCc1nc2n[nH]c(N)c2c2c1CCC2,0,0.48859105,3291 -286502,COC(=O)c1ccc(OCC(O)CN(CCO)CCO)cc1,0,0.22375734,14111 -286540,O=C(O)c1ccccc1S(=O)(=O)c1ccccc1CO,0,0.10554329,22106 -286556,CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.2561666,11988 -286565,CCCOc1ccc(N2C(=O)CC(N(CCC)C(=O)CCC(=O)O)C2=O)cc1,0,0.10260555,22239 -286574,O=C(CCN1CCCC1)Nc1cccc(Br)c1,0,0.17594452,17509 -286593,CCOC(=O)Cc1[nH]nc2c1C(c1cc(OC)ccc1OC)C(C#N)=C(N)O2,0,0.3747042,6382 -286599,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccccc1OC,0,0.44380045,4285 -286613,C/C(=N/n1cnnc1)c1cccnc1,0,0.24157564,12941 -286615,CC(C)Cc1ccc(/C(=N/O)C(=O)O)s1,0,0.12269968,21197 -286646,CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC,0,0.39389607,5695 -286676,Cc1c(NC(=O)c2ccc(=O)oc2)c(=O)n(-c2ccccc2)n1C,0,0.22281878,14181 -286680,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1Cl,0,0.37113196,6522 -286688,CCCC12CN3CN(C1)CC(CCC)(C3)C2O,0,0.32449985,8386 -286699,Cc1nn2c3ccccc3nc2n(C)c1=O,0,0.39315352,5716 -286706,CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1,0,0.2787438,10696 -286731,COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N,0,0.13562377,20393 -286753,Cc1cc(=O)oc(C)c1C(=O)NCCC1=CCCCC1,0,0.19299935,16261 -286763,CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1F,0,0.09642095,22505 -286778,C=CCN=C(NC#N)SCc1ccccc1Cl,0,0.47217494,3634 -286797,CCCCc1c(O)nc(SCCN(C)C)n(-c2ccccc2)c1=O,0,0.38974306,5834 -286813,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1C=CCCC1,0,0.2591111,11799 -286821,COc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.35969839,6952 -286851,CCCCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.109007016,21937 -286875,COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.49665263,3133 -286880,COCCCNc1ccnc2c(Cl)cccc12,0,0.533845,2480 -286897,COc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1Cl,0,0.36596704,6727 -286900,N#CCCN(C(=O)c1ccco1)c1ccccc1,0,0.2404167,13010 -286921,N#CC(C(=O)O)=C1CCCC1,0,0.27474707,10906 -286958,CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1,0,0.2541049,12119 -286976,COc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1,0,0.62916625,1271 -286989,COC(=O)c1ccc(=O)n(-c2ccc(OC)cc2)c1,0,0.2598414,11757 -286995,CC1CN(c2oc(-c3ccccc3Cl)nc2C#N)CC(C)O1,0,0.25240993,12222 -287022,CC(C)OCCCNc1ncnc2c1cnn2-c1ccccc1,0,0.4608714,3865 -287035,COC(=O)CC(=O)Cc1nc(N)nc(Nc2ccc(C)c(C)c2)n1,0,0.32295877,8456 -287038,O=C(Nc1c(C(=O)O)[nH]c2ccccc12)NC1CCCCC1,0,0.07593585,23207 -287041,COc1ccccc1Nc1nc2ccccc2[nH]1,0,0.5646146,2021 -287045,O=C(Cc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.41297725,5122 -287087,CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.48022375,3451 -287109,CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S,0,0.29026628,10083 -287137,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.6874289,827 -287153,N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1,0,0.3018242,9467 -287228,CN(C)Cc1c(C#N)c2ccccc2n1C,0,0.44989997,4132 -287243,O=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.13593748,20372 -287244,c1ccc(Oc2cc(-n3cccn3)ncn2)cc1,0,0.2688967,11245 -287249,CC(=O)c1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.25790372,11879 -287251,COc1ccc2oc(C(=O)C3CC3)c(N)c2c1,0,0.2868732,10267 -287254,OCCOCCNc1ncnc2c1cnn2-c1ccccc1,0,0.2875974,10227 -287257,COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1,0,0.23700179,13217 -287271,C(=N/n1cnnc1)\c1cccc2ccccc12,0,0.40899602,5233 -287300,COc1cccc(N2CCN(C3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)c1,0,0.19437297,16153 -287306,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NS(C)(=O)=O,0,0.42594635,4769 -287317,CCN(CC)CCN=Cc1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.29093885,10049 -287318,N#Cc1nc(COc2ccccc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.37582064,6337 -287323,Cc1ccc(-c2nc3ccccc3c(=O)n2-n2cccc2)cc1,0,0.5431684,2331 -287324,CNC(=O)C1CC(=O)N(Cc2ccccc2)C(=Nc2ccc(OC)cc2)S1,0,0.2560299,11993 -287326,COc1ccc(C(CC(=O)N2CCOCC2)C(C)C)cc1,0,0.14311612,19869 -287333,COc1ccc(-c2nnc3sc(CN4C(=O)c5ccccc5C4=O)nn23)cc1,0,0.44143376,4345 -287337,C/C(=N\O)C(=O)NCCCn1ccnc1,0,0.29160905,10016 -287344,COc1cccc(-c2nc(N3CCCCC3)c3ccccc3n2)c1O,0,0.5895761,1710 -287345,N#CCCN(CCC#N)c1nnc(-c2ccccc2)s1,0,0.20694377,15282 -287378,C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccccc1,0,0.38014334,6186 -287404,CCOC(=O)/C(C#N)=c1/s/c(=C\C(=O)OC)c(=O)n1-c1ccccc1,0,0.60774165,1498 -287429,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccco1,0,0.36650735,6705 -287456,CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2,0,0.25308928,12185 -287472,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(F)cc2)no1,0,0.31211588,8973 -287515,COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.34597978,7436 -287531,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccncc1)C(C#N)=C(N)O2,0,0.49677303,3130 -287546,Cc1cc2n(n1)SC(Nc1ccccc1)N2,0,0.26827246,11280 -287566,COc1cccc(-c2nc(N3CCCCC3C)c3ccccc3n2)c1O,0,0.6086849,1487 -287596,C=CCNc1nnc(SC2CC(=O)N(c3ccc(OC)cc3)C2=O)s1,0,0.17839284,17328 -287607,N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N,0,0.38888684,5872 -287616,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c1,0,0.20893903,15152 -287621,CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1,0,0.5514107,2191 -287626,Cc1ccc(N2CC(C(=O)Nc3ccc(N(C)C)cc3)CC2=O)cc1C,0,0.26726753,11338 -287629,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1,0,0.22552471,13989 -287638,CN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1,0,0.7156658,654 -287655,CCCOc1cccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.24951594,12427 -287657,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(Br)cc2)c1,0,0.27603626,10834 -287677,CCOC(=O)c1nc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.28424853,10423 -287698,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1OC,0,0.1304904,20735 -287704,COCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.95417225,20 -287733,CC(=O)NCCN=Cc1sc2ccccc2c1O,0,0.47915965,3482 -287759,COc1ccccc1N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.22234903,14207 -287762,C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccco1,0,0.19045511,16468 -287786,CCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.17186259,17787 -287794,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)CC1,0,0.11901295,21402 -287821,CN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1,0,0.5049377,2961 -287825,Cc1cccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)c1,0,0.10079289,22308 -287842,CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.11267812,21762 -287859,CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N,0,0.15181339,19309 -287883,CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1,0,0.32293028,8459 -287936,COc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1,0,0.44004086,4386 -287946,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1,0,0.11846346,21434 -287965,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(C)=O)c1,0,0.44540408,4238 -287969,COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4)nc3C#N)CC2)cc1,0,0.3949427,5659 -287977,CCC(=NCCCN(CC)CC)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.25574037,12006 -287978,Cn1c(SCc2ccccc2Cl)nnc1-c1cnccn1,0,0.27137607,11118 -288005,CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,0,0.4584513,3922 -288042,O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1,0,0.15373613,19189 -288051,COc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1,0,0.23499262,13349 -288071,CC(C)c1nc(-c2ccccn2)no1,0,0.3097312,9087 -288081,COc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1,0,0.22622748,13939 -288113,CCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12,0,0.4616219,3854 -288116,CCC(=NCCCO)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.19678228,15984 -288121,Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)ccc1Cl,0,0.359762,6949 -288127,Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.20460881,15465 -288138,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1OC,0,0.20494176,15430 -288173,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.113443255,21715 -288176,O=C(COc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.18503872,16870 -288187,O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2ccccc12,0,0.44446874,4266 -288189,Clc1ccc(CSc2nnc(-c3ccncc3)o2)c(Cl)c1,0,0.16565272,18281 -288190,Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1,0,0.087806426,22850 -288204,CC(C)C(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.2218216,14238 -288216,CCC(=NCc1cccnc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.16199131,18552 -288234,Cn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1,0,0.23640153,13259 -288249,Cc1cccc(C)c1N1C(=O)C2ON(c3ccccc3)C(c3ccncc3)C2C1=O,0,0.31057245,9047 -288278,C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1,0,0.27352616,10990 -288285,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccc(Br)cc1,0,0.3174894,8715 -288290,CN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)C2CCS(=O)(=O)C2)cc1,0,0.23309803,13460 -288295,CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.39713794,5591 -288312,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1,0,0.16578503,18276 -288315,CCC(=NC(C)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.19860245,15857 -288331,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.29372004,9889 -288339,CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OC,0,0.43220982,4587 -288342,COc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(C)cc2)ccc1O,0,0.28615648,10307 -288351,C=CCn1c(O)c(C(CC)=Nc2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O,0,0.55111414,2196 -288376,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1,0,0.39697728,5598 -288409,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.3667412,6697 -288410,COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,0,0.61966014,1370 -288431,Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1,0,0.29761454,9684 -288432,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1C,0,0.12758473,20914 -288433,CCCCCCn1c(O)c(C=NC2CCCCC2N)c(=O)[nH]c1=O,0,0.2610055,11692 -288439,CCCCn1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.15743467,18890 -288458,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C,0,0.09756122,22455 -288462,Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1,0,0.23116454,13595 -288476,CC1CCC/C(=C\Nc2ccc(O)cc2)C1=O,0,0.28431612,10420 -288489,COc1ccccc1C(O)P(=O)(OC(C)C)c1ccc(N(C)C)cc1,0,0.33453658,7967 -288493,Cn1c(SCc2ccc(F)cc2)nnc1-c1cccs1,0,0.20713808,15271 -288499,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1,0,0.24006377,13032 -288500,CC1=Nn2c(nnc2-c2ccccc2F)SC1,0,0.4158764,5053 -288540,COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.47350207,3604 -288543,C=CCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.213077,14849 -288560,CCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2760572,10832 -288579,CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1,0,0.1556759,19027 -288603,CCn1c(SCc2ccc(C)cc2)nnc1-c1cnccn1,0,0.22072496,14325 -288617,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.29760274,9686 -288622,CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1,1,0.81689227,222 -288645,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CC(C)OC(C)C1,0,0.19526668,16085 -288647,COc1ccc(-c2nnc3sc(C4CCCCC4)nn23)cc1OC,0,0.35282108,7173 -288662,CSC(=O)CC(=O)NC(=O)c1ccccc1,0,0.17936872,17259 -288663,CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.13252719,20611 -288676,CCC(=Nc1ccc(OC)cc1OC)c1c(O)[nH]c(=O)[nH]c1=O,0,0.3629865,6834 -288679,Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.15656342,18958 -288704,CC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.18559779,16822 -288740,CCCCn1c(O)c(C(C)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.1346298,20459 -288745,Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccccc4)n(Cc4ccco4)c3nc12,1,0.9694308,13 -288751,CCCCn1c(O)c(C(C)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.13710314,20303 -288763,C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cnccn1,0,0.1680281,18106 -288779,Cc1ccc(N2C(=O)c3n[nH]c(C)c3C2c2cccnc2)cc1,0,0.24189946,12912 -288786,CCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.28728056,10242 -288802,CCOC(=O)CC(C#N)c1cn(C)c2ccccc12,0,0.19479825,16126 -288818,CCN(CC)CCn1c(O)c(N=O)c2ccccc21,0,0.53983915,2392 -288821,O=C(NCC1CCC(C(=O)O)CC1)c1cccnc1,0,0.14008418,20064 -288833,NC(=O)COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1,0,0.115517646,21597 -288840,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C(=O)O)cn2C,0,0.08375151,22974 -288841,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccn2)n1C,0,0.18367006,16964 -288851,O=C(O)C1CCCN1c1ncnc2c1oc1ccccc12,0,0.14836591,19522 -288867,CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(F)cc1,0,0.22458747,14054 -288868,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1,0,0.26096123,11694 -288872,O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccco1,0,0.19432782,16158 -288878,CC(C)N1C(=S)SC(C)(C)C1NO,0,0.30475897,9326 -288885,COCC(=O)Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(OC)cc1)N2,0,0.28077236,10598 -288889,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.18477482,16888 -288891,CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21,0,0.8306546,190 -288894,CCN(CC)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2,0,0.77794707,358 -288896,COCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2,0,0.20584787,15363 -288917,Cc1cccc(C(=O)OCc2cc3ccccc3[nH]c2=O)c1,0,0.2966809,9738 -288924,O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1,0,0.50046825,3048 -288945,COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10986576,21898 -288957,CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.3984753,5551 -288962,COC(=O)c1ccccc1N1C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C1=O,0,0.3151371,8836 -288967,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.15736182,18896 -288974,NC(=O)C1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1,0,0.06630682,23425 -289000,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.20098822,15720 -289019,Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1,0,0.20503347,15422 -289025,CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.6064532,1513 -289035,O=C(OCc1cc2ccccc2[nH]c1=O)c1cccnc1,0,0.20534867,15397 -289052,CCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.46891868,3712 -289074,CCc1nnc2c3cnn(-c4ccccc4)c3ncn12,0,0.34130457,7664 -289082,COC(=O)[C@@H](NC(=O)NCc1ccco1)C(C)C,0,0.120284796,21334 -289087,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.21985435,14376 -289096,C=CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.21709688,14567 -289136,Cc1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc1,0,0.30901882,9121 -289137,CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O,0,0.1572574,18901 -289139,COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.7542849,452 -289166,Cc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1,0,0.36475247,6772 -289168,CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C,0,0.1629578,18488 -289198,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C23C(=O)N(C)c2ccccc23)o1,0,0.3342571,7979 -289199,CCOC(=O)c1cc(C#N)c(N)nc1C,0,0.3843533,6033 -289207,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21,0,0.39614934,5624 -289211,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2cccnc2)cc1,0,0.29206675,9985 -289214,N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2ccccc2)CC1,0,0.38471636,6026 -289223,Cc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1,0,0.37804872,6260 -289225,CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1,0,0.4878677,3312 -289305,CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)O,0,0.14147474,19970 -289311,O=C(O)C1[C@H]2C(=O)N(C3CCCC3)C[C@]23C=C[C@H]1O3,0,0.09958614,22367 -289325,CCOc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1,0,0.5770021,1883 -289335,C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.7738645,372 -289345,CCCCNC(=O)CN1CCC2(O)CCCCC2C1c1ccccc1OC,0,0.16239594,18527 -289351,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0,0.16096646,18648 -289376,C=CCNc1ncnc2c1[nH]c1ccc(C)cc12,0,0.4984225,3097 -289388,COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.32637125,8312 -289392,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2OC)c1C,0,0.28529412,10356 -289433,CC(=O)CSc1ncnc2c1oc1ccccc12,0,0.12622027,20989 -289437,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1,0,0.28890017,10157 -289461,Cc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.4703538,3675 -289462,COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCc2ccccc21,0,0.1865873,16757 -289476,CCc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.39196795,5752 -289480,O=C(c1ccco1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.21948494,14399 -289496,O=C(CN1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12,0,0.212342,14895 -289499,CCc1ccc2c(c1)c1nc(C)sc1n2CC,0,0.44997478,4126 -289505,CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.31927136,8627 -289508,COc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.21111132,14993 -289513,N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.96819633,14 -289518,COc1ccc(OC)c(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1,0,0.2787471,10695 -289528,O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccc(F)cc1,0,0.2866248,10278 -289540,Cc1nc(NCc2ccco2)c2oc3ccccc3c2n1,0,0.48996773,3258 -289562,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1,0,0.26278806,11606 -289579,Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc(Br)c1)N(Cc1ccco1)C3=O,0,0.18775636,16674 -289602,Cc1cccc(-n2c(O)c(C=NCCCN3CCOCC3)c(=O)[nH]c2=O)c1C,0,0.254095,12122 -289617,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccnc2)cc1,0,0.25128952,12302 -289625,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1,0,0.09032016,22759 -289632,CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N,0,0.2521241,12240 -289645,COc1ccccc1-c1coc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.482199,3415 -289647,Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1,0,0.48791945,3310 -289650,CSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.13930918,20128 -289664,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1,0,0.16901742,18020 -289672,CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C,0,0.17554337,17539 -289681,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2,0,0.08289045,22999 -289687,COc1ccc(CNc2oc(Cc3cccc4ccccc34)nc2C#N)cc1,0,0.57087916,1946 -289709,N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1,0,0.276303,10824 -289711,CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21162122,14947 -289713,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.40005532,5499 -289716,CCCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.3203264,8577 -289725,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3cccc(Cl)c3)ccc2O1,0,0.23183075,13548 -289730,C[C@H](NC(=O)NCCc1ccccc1)C(=O)O,0,0.16569123,18279 -289736,COc1ccc(CC(=O)OCc2cc3ccccc3[nH]c2=O)cc1,0,0.27470344,10908 -289765,CCOC(=O)c1cccc(NC(=O)N[C@@H](C)C(=O)OC)c1,0,0.16338253,18458 -289797,CC(C)(C)NCc1cc2ccccc2[nH]c1=O,0,0.260815,11702 -289805,CN(C)S(=O)(=O)c1cccc(-c2cn3ccccc3n2)c1,0,0.35678566,7036 -289810,CN(C)C(=O)Cn1c(=O)n(C)c2ccccc21,0,0.23089796,13612 -289820,CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3,0,0.4319548,4601 -289852,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,0,0.04374407,23706 -289863,CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.16222152,18542 -289866,COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1,0,0.42984208,4662 -289896,CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21,0,0.52622634,2584 -289921,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.34601295,7432 -289955,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,1,0.7187966,632 -289956,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.23538092,13326 -289964,CSCC[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O,0,0.09411607,22584 -289986,Cn1c(-c2ccc(Br)o2)nc2ccccc21,0,0.37122396,6519 -289990,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1ccccn1,0,0.40691435,5288 -290003,CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O,0,0.64912075,1103 -290009,COc1cccc(Cn2c(Oc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.22347483,14135 -290035,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC,0,0.30586484,9267 -290053,Cc1ccc2cc(CN(C)C(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.14996555,19425 -290057,C=CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1,0,0.10513205,22130 -290074,Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1,0,0.40539545,5329 -290084,Nc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1,0,0.38043448,6178 -290091,O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1ccccc1,0,0.26913318,11236 -290108,COC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.19635144,16009 -290119,Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1,0,0.32222447,8496 -290144,Cc1ccc2c(c1)[nH]c1c(=O)n(Cc3ccccn3)cnc12,0,0.4285856,4693 -290145,COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC,0,0.36006156,6941 -290149,Cc1cccc2cc(COC(=O)c3cccnc3)c(=O)[nH]c12,0,0.2648992,11493 -290163,C=CCn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.12934707,20797 -290176,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.35250044,7183 -290186,O=C(O)c1ccnc(C(=O)O)c1,0,0.09146683,22702 -290189,COc1ccc(CC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(C)C)cc1,0,0.20083956,15728 -290192,OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1,1,0.7213909,620 -290196,CCN(CC)CC(=O)c1c[nH]c2ccc(C)cc12,0,0.32715982,8276 -290231,CCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1,0,0.1702994,17923 -290240,COC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12,0,0.4245838,4799 -290243,COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1,0,0.22678606,13904 -290247,Cc1nn(C)cc1C(N)=O,0,0.17893015,17284 -290273,COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1,0,0.15820423,18832 -290274,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.30848667,9146 -290322,CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4)cnn23)c1N,0,0.7406062,506 -290350,C=C(C)CSc1nc2ncccc2[nH]1,0,0.18405151,16936 -290362,COc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2ccccc2)n1,0,0.47254822,3623 -290393,CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1,0,0.42950532,4671 -290400,COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O,0,0.4894047,3267 -290410,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncc(-c3ccccc3)c2n1,0,0.5043179,2970 -290428,Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.2623967,11628 -290473,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1ccccc1,0,0.3963413,5618 -290504,CC1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21,0,0.2985702,9634 -290508,Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.2267208,13909 -290520,Cc1cc(C)cc(Nc2ncc3c(n2)CCCC3=O)c1,0,0.5501479,2217 -290524,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1,0,0.40971044,5212 -290525,COc1ccc(CC2S/C(=C(\C#N)C(=O)NCc3ccco3)N(c3ccc(C)cc3)C2=O)cc1,0,0.30299792,9416 -290526,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.25415975,12116 -290532,c1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1,0,0.73039585,569 -290564,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccc(C)c4n3)c2)CC1,0,0.25954938,11779 -290566,Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.23702782,13213 -290578,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCCN1CCOCC1,0,0.121347375,21268 -290583,CCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.22740886,13854 -290590,CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1,0,0.21667735,14594 -290623,Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.43301657,4570 -290650,Cc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1,0,0.29528466,9810 -290655,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.3114069,9014 -290709,COCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3373451,7841 -290719,CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1,0,0.11862538,21425 -290752,COc1cc(-c2nnc3sc(-c4ccncc4)nn23)cc(OC)c1OC,0,0.7036915,725 -290755,COCCCNC(=O)CCc1nc(-c2ccccc2Cl)no1,0,0.08764172,22856 -290773,CCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.27365768,10981 -290793,O=c1c2ccccc2c(C=NCCO)c(O)n1-c1ccccc1,0,0.36133665,6899 -290797,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc(C)c1)CC2,0,0.3244566,8391 -290799,O=S(=O)(Nc1nc2ccccc2nc1NCCO)c1cccc(Cl)c1,0,0.4639876,3808 -290809,CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1,0,0.37605855,6328 -290841,COc1ccc(-c2noc(CCCc3ccccc3)n2)cc1OC,0,0.35370448,7135 -290863,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.2586963,11835 -290867,Nc1ccccc1OCCOCCOCCOc1ccccc1N,0,0.26566887,11445 -290905,Cc1nc2nc[nH]n2c(=O)c1CCC(C)C,0,0.15633851,18977 -290908,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O,0,0.09268174,22656 -290930,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccnc1,0,0.17338459,17674 -290956,COc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC,0,0.5474264,2270 -290977,CN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.35694966,7029 -290988,COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)c1,0,0.54363465,2324 -290996,CC(=O)C(C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12,0,0.4278729,4713 -290998,CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)C1c1ccccc1,0,0.14158078,19963 -291025,CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.5017703,3021 -291042,CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1,0,0.21235113,14894 -291051,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.42434916,4804 -291060,O=C1NC(c2cc3c(cc2Cl)OCO3)Oc2ccccc21,0,0.5987263,1607 -291066,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12,0,0.74959975,471 -291094,COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.35733697,7013 -291096,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.59482205,1658 -291126,COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2,0,0.24854092,12491 -291144,COC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.21402974,14778 -291147,CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.151978,19299 -291150,CCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.20598656,15353 -291173,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCc4ccccc43)=N2)cc1,0,0.40706885,5282 -291183,Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.31248987,8953 -291193,Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3C)[nH]n2)c(O)c1,0,0.72251326,616 -291320,CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1,0,0.58219606,1811 -291323,Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl,0,0.4441105,4276 -291351,CCSc1nc2n(n1)C(c1cccc(F)c1)C1=C(CCCC1=O)N2,0,0.18938452,16545 -291358,CCOC(=O)N1CCN(c2ncnc3c2oc2nc(C(C)C)c4c(c23)CCC4)CC1,0,0.40870288,5244 -291361,Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.4442295,4272 -291374,Cc1cccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1,0,0.34836197,7338 -291401,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccccc4)nc3oc2c1,0,0.4076282,5270 -291408,Cc1cc(C)c2c(CN3CCN(CCO)CC3)cc(=O)oc2c1,0,0.3788161,6231 -291412,O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1c1cccc(F)c1,0,0.2357563,13306 -291417,CCCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O,0,0.27069306,11161 -291441,CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.17534536,17554 -291469,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CC1CCCO1,0,0.5013228,3029 -291506,COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC,0,0.5003843,3051 -291508,COc1cccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1,0,0.28632692,10293 -291527,COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C,0,0.38728276,5926 -291569,Cn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21,0,0.42405403,4811 -291577,Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccco5)ccc4n3C)CC2)cc1,0,0.5510672,2199 -291585,COc1cc2[nH]c(=S)n(C3CCCC3)c(=O)c2cc1OC,0,0.31941745,8622 -291587,COc1ccc(-c2nn3cnnc3s2)cc1OC,0,0.3384174,7798 -291588,O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1c1ccccc1,0,0.42085028,4904 -291610,CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O,0,0.27689928,10794 -291629,Cc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1,0,0.37454787,6388 -291637,COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1,0,0.5811288,1829 -291639,COc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.18146023,17109 -291652,COc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc(OC)c1OC,0,0.603955,1549 -291685,Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O,0,0.2514716,12287 -291691,Oc1ccc2[nH]ccc2c1,1,0.33604866,7897 -291700,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1,0,0.19363733,16207 -291708,Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(C)C2,0,0.5014884,3027 -291716,O=C(O)CCCc1nc(-c2ccccc2)no1,0,0.20468271,15461 -291748,O=C(O)CCSc1nc2ccccc2c(=O)[nH]1,0,0.09321921,22630 -291766,COc1ccc(-c2noc(CCCC(=O)O)n2)cc1,0,0.26213944,11640 -291767,COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3c(C)cccc32)C(C#N)=C(N)O1,0,0.4097595,5210 -291775,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCO)CC(C)O1,0,0.13568254,20389 -291781,CCCCn1nnnc1NCc1cccc(OC)c1OC,0,0.096945524,22482 -291787,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1,0,0.16372877,18423 -291788,COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1,0,0.61032903,1466 -291791,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1,0,0.44423375,4271 -291843,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1,1,0.9419541,26 -291864,COc1ccccc1[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1CO,1,0.90778637,55 -291874,COc1cc(OC)c2c(c1)OC(=O)CC2c1ccc(C)cc1,0,0.43726915,4461 -291882,COc1ccccc1C1CC(=O)Oc2ccc(C(C)(C)C)cc21,0,0.6270305,1293 -291907,COc1ccc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.5821959,1812 -291939,Cc1ccc(C2CC(=O)Oc3cc(C)cc(C)c32)cc1,0,0.6000002,1591 -291941,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(OC(F)(F)F)cc1,0,0.8690421,98 -291952,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1F,0,0.84954035,154 -291971,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCCC12,0,0.18644023,16769 -291990,CCOC(=O)C1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC,0,0.176946,17434 -292018,COc1cc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc(OC)c1OC,0,0.79320383,287 -292026,CCOC(=O)C1=C(C)c2ccccc2OC1(C)C(=O)OCC,0,0.20108621,15712 -292051,Nc1ccc2ccccc2c1,0,0.45334637,4027 -292052,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,0,0.77645844,363 -292054,Oc1cc(Cl)c(Cl)c(Cl)c1,0,0.4636892,3815 -292059,Nc1ccc(-c2ccccc2)cc1,0,0.40202096,5440 -292061,Nc1ccc(-c2ccc(N)cc2)cc1,0,0.4797557,3465 -292103,Cc1cc(C([O-])=C(C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1,0,0.48073387,3442 -292105,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)N2C(=O)C3CCCCC3C2=O)c1C,0,0.18196537,17079 -292113,NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1,1,0.8314445,189 -292115,Cc1cc(O)c(C(C)C)cc1NC(=S)Nc1cc(C(C)C)c(O)cc1C,0,0.7285194,581 -292119,CC(C)CC1CCCC12NC(=O)NC2=O,0,0.062063206,23513 -292173,O=C(NNC(=O)c1ccncc1)Nc1ccc(Br)cc1,0,0.24710338,12582 -292174,COc1ccccc1NC(=O)NNC(=O)c1ccncc1,0,0.2029713,15572 -292199,Nc1cccc(C(=O)c2ccccc2C(=O)O)c1,0,0.10204866,22258 -292203,O=C1NC(=O)/C(=C\c2ccc(Cl)cc2Cl)N1,0,0.6814638,863 -292208,C=CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1,0,0.3225569,8477 -292217,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc(Cl)cc1,1,0.5291934,2545 -292218,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1,1,0.45182693,4072 -292236,O=C1NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)N1,0,0.43347088,4555 -292259,CSc1cnnc2ccccc12,0,0.17980973,17226 -292268,CC1(c2ccccc2)C(C#N)C(=O)NC(=O)C1C#N,0,0.31700224,8742 -292269,CN(C)/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1,0,0.72724646,587 -292272,O=C(Nc1ccc(Cl)cc1)OCCN1CCOCC1,0,0.24763887,12538 -292294,CCCCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24973424,12410 -292322,ClCC(CNCc1ccccc1)c1ccccc1,0,0.759382,424 -292334,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.30132422,9491 -292345,COC(=O)c1cnc(N)s1,0,0.1579947,18848 -292363,COc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.7343415,544 -292400,CCC(O)(Cc1ccccn1)Cc1ccccn1,0,0.34332463,7569 -292420,O=[N+]([O-])c1ccc(CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.33094493,8116 -292422,N#CC1(Nc2cccc(Cl)c2)CCCC1,0,0.26456764,11510 -292428,O=C(O)c1ccc(NC2(C(=O)O)CCCC2)cc1,0,0.060587864,23545 -292451,CC1CN1P(=O)(Oc1ccccc1)N1CC1C,0,0.26979885,11204 -292453,COC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.17832866,17334 -292465,COc1cc(NC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc(OC)c1OC,0,0.56424546,2029 -292477,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.2292691,13724 -292481,COCCCNC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.17092618,17869 -292497,COC(=O)c1ccc(CNC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1,0,0.2214389,14266 -292550,CC(C)CN1CC(C)C(=O)NC1=S,0,0.20352009,15522 -292582,C=CCOc1ccc(C[C@H](N)C(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,0,0.38320044,6080 -292593,N#CC(C#N)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.46851692,3719 -292595,Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1C,0,0.42888832,4683 -292603,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1,0,0.45439225,4004 -292614,COc1ccccc1C1OCC(C)(C)CO1,0,0.3014702,9482 -292634,O=C1CC(C(=O)O)NC(=S)N1,0,0.20127583,15703 -292639,Cc1ccc(C(=O)Cc2ccccc2)c(O)c1,0,0.43277287,4577 -292643,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.3351362,7942 -292645,NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1,0,0.1521688,19287 -292668,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)CC#N,0,0.32725185,8266 -292681,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.2784363,10711 -292686,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1,0,0.21359776,14811 -292697,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,1,0.5003499,3054 -292721,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1,0,0.1285448,20846 -292733,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCCn1ccnc1,0,0.31287205,8938 -292747,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20821361,15193 -292757,CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O,1,0.7123016,674 -292763,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C(=O)Nc1ccccc1F,0,0.78033215,345 -292770,CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.39232725,5744 -292775,CNC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C,1,0.91087997,47 -292776,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccccc1F,0,0.81458485,226 -292779,O=S(=O)(N/N=C1/CC(c2ccccc2)Oc2ccccc21)c1ccccc1,0,0.48915207,3273 -292784,Cc1cc(C)c2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1,0,0.47435522,3582 -292797,O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Br)cc1,0,0.40308288,5405 -292799,COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC,0,0.738007,521 -292804,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.12272573,21195 -292805,O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2,0,0.33796617,7815 -292821,CCOC(=O)CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.30146864,9483 -292822,c1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12,0,0.17683081,17443 -292825,CCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1,0,0.34559593,7449 -292852,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.4285644,4694 -292862,Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl,0,0.6232201,1327 -292892,COc1ccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1,0,0.37504274,6367 -292921,Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)c(Cl)c1,0,0.41101044,5178 -292925,CCCN1Cc2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2C1=O,0,0.43354502,4552 -292993,O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@@H]1O,0,0.2638744,11558 -293038,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccccc1,0,0.19494864,16113 -293040,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1cccc(OC)c1,0,0.21033987,15054 -293054,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1CCc1ccccc1,0,0.13101415,20703 -293073,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.23025091,13662 -293155,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccccc3)cn12,0,0.29025444,10084 -293159,COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(OC)c1,0,0.2733442,11006 -293179,CCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.10206165,22256 -293205,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.36604336,6723 -293210,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)nc1,0,0.18963395,16531 -293222,COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.71543515,655 -293231,CCOC(=O)N1CCN(c2c(N3CCN(c4cccc(C)c4C)CC3)c(=O)c2=O)CC1,0,0.28333515,10473 -293237,CSCCC(NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0,0.10665352,22047 -293242,O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCCc2ccccc21,0,0.1306831,20726 -293247,CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl,0,0.20537208,15395 -293253,CCCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.19803806,15894 -293277,COc1ccc(Cn2c(CCCO)nc3ccccc32)cc1OC,0,0.40507847,5337 -293288,Cc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1,0,0.6259169,1302 -293301,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.1468005,19619 -293302,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.18357047,16976 -293306,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.20540366,15393 -293317,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.14985952,19430 -293325,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.14867646,19500 -293327,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3,0,0.15557417,19046 -293334,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3,0,0.11992448,21352 -293337,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.10959303,21909 -293340,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C(=O)N1CC3,0,0.21069273,15028 -293343,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.114569746,21657 -293347,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.06876992,23366 -293348,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.11412646,21679 -293356,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.11333319,21720 -293369,COc1cccc(C(=O)c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)c1,0,0.80556923,247 -293377,COCC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.45497447,3997 -293381,COCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1,0,0.44876117,4170 -293399,O=S(=O)(NCCc1ccc(F)cc1)c1ccc(F)cc1Br,0,0.27951697,10661 -293406,COc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.21494073,14714 -293412,O=S1(=O)[C@H]2C[C@H](CO)O[C@@]2(CO)CN1Cc1ccc(-c2ccc(F)cc2)cc1,0,0.30127558,9495 -293433,CCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3c(C)cccn3c2=O)SC1=S,0,0.63295037,1225 -293435,CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.36127564,6902 -293443,COC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br,1,0.18583032,16807 -293444,COC(=O)C(C(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)CCl,0,0.7829612,328 -293478,COC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br,0,0.14999892,19423 -293479,CCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O,0,0.37049544,6550 -293480,CCN1Cc2ccccc2-c2ccccc2S1(=O)=O,0,0.32935244,8179 -293486,COc1ccc(CNS(=O)(=O)c2ccc(N3CCCC3)cc2Br)cc1,0,0.3671698,6683 -293501,C[C@H]1NS(=O)(=O)c2ccc(Br)cc2O[C@H]1c1ccccc1,0,0.31612766,8781 -293508,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21,0,0.57613546,1892 -293514,Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1,0,0.4885776,3292 -293523,CC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2,0,0.62941325,1268 -293529,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.5984226,1612 -293542,Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCOC(C)C)c3nc12,0,0.9558523,19 -293544,CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1,0,0.2566464,11963 -293545,CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1,0,0.23136592,13584 -293558,CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nncn32)C1,0,0.28847614,10183 -293560,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccs2)cnn1-c1ccccc1,0,0.17988457,17221 -293609,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CCCN4CCOCC4)c3nc12,1,0.9778476,3 -293619,Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21,0,0.6220006,1342 -293624,COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2,0,0.77272666,378 -293625,COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1,0,0.63699424,1194 -293630,CCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22867963,13771 -293652,CC(C)NCc1c(O)c(Br)cc2oc3c(c12)CCCC3,0,0.37198475,6490 -293668,Fc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.5626326,2037 -293684,COc1cccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)c1,0,0.3332054,8029 -293704,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4C(F)(F)F)no3)CC2)c1,0,0.29704985,9716 -293713,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4F)no3)CC2)c1,0,0.2701086,11187 -293715,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)n2)cc1,0,0.20934136,15125 -293744,COc1ccc(C2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.9469897,24 -293752,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.5645838,2022 -293770,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.4703591,3674 -293778,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.28690407,10265 -293780,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.35293218,7168 -293783,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.4155003,5058 -293799,O=C1OCc2ccc([N+](=O)[O-])cc21,0,0.34849337,7331 -293800,CC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C,0,0.33695555,7856 -293801,CN(C(=O)C=Cc1ccccc1)c1ccccc1,0,0.57145405,1942 -293808,CCN(c1ccccc1)c1nc(Cl)nc2c1cnn2C,0,0.50917095,2884 -293809,CCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1ccccc1,0,0.29293343,9922 -293817,c1ccc2c(c1)-c1ccccc1C2N1CCOCC1,0,0.26806983,11295 -293835,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/CCC(=O)O)c1nc2ccccc2s1,0,0.4925198,3200 -293854,OC(Cc1ccnc2ccccc12)C(Cl)(Cl)Cl,0,0.42367023,4823 -293857,CC(=O)Nc1ccccc1-c1ccccc1[N+](=O)[O-],0,0.45009762,4122 -293913,O=C(Nc1ccc2c(c1)C(N1CCOCC1)c1ccccc1-2)C(F)(F)F,0,0.38639474,5952 -293914,O=C1CCCc2c1ccc1ccccc21,0,0.51759285,2730 -293925,O=C(CN1CCN(CC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1,0,0.21194182,14920 -293952,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CC1,0,0.13918328,20136 -293958,COc1cc(C(=O)C(O)c2ccc(O)c(OC)c2)ccc1O,0,0.5790102,1863 -293973,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(=O)CC12C,0,0.28020748,10629 -293978,O=C(O)CCC1(C(=O)O)CCC(=O)c2ccccc21,0,0.11034218,21883 -293982,c1ccc2c(c1)ccn2CCCN1CCCCC1,0,0.21571058,14667 -293988,CC1(C)c2ccccc2C(=O)c2ccccc21,0,0.69693077,771 -294003,O=CNc1ccc2c(c1)Cc1cccc(NC=O)c1-2,0,0.82072264,214 -294025,O=C(O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.17939642,17255 -294027,Cc1cc(=O)c(C(=O)O)c(C)n1-c1ccccc1,0,0.12207369,21224 -294035,CSc1nc(N)c2cn[nH]c2n1,0,0.37191314,6494 -294037,Cn1ncc2c(NCCO)nc(Cl)nc21,0,0.35098132,7242 -294039,Cn1ncc2c(N)nc(NCCO)nc21,0,0.37678146,6303 -294041,S=c1nc[nH]c2c1ncn2-c1ccc(Cl)cc1,0,0.45370048,4014 -294049,CN(c1ccccc1)c1ncnc2c1ncn2C,0,0.38401577,6048 -294097,CCCCCCCCNc1ncnc2[nH]ncc12,0,0.27165163,11098 -294129,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.06710838,23412 -294135,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.3450001,7486 -294137,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.109013,21935 -294146,O=C(O)C1(C(=O)O)CCCC1,0,0.19087143,16436 -294162,CC(=O)Nc1ccc(S(=O)(=O)NN=CCCc2ccccc2)cc1,0,0.25410295,12120 -294163,COc1cc(C(=O)C(=O)c2ccc(OC)c(OC)c2)ccc1O,0,0.58601445,1753 -294164,Nc1ncnc2[nH]c(=S)[nH]c12,0,0.34957448,7292 -294211,O=C1CCN(Cc2ccc(Cl)cc2Cl)C(=O)N1,0,0.3042431,9350 -294221,O=C(NNc1ccccc1)c1ccccc1,0,0.32471797,8379 -294246,O=c1[nH]c(=O)c2[nH]c(=S)[nH]c2[nH]1,0,0.4112015,5172 -294255,O=P(O)(Oc1ccccc1)c1ccccc1,0,0.31018084,9065 -294257,OC(c1ccc2ccccc2n1)c1c(Cl)cccc1Cl,0,0.6421517,1148 -294276,Cn1nc(CC#N)c2c(=N)n(N)cnc21,0,0.2666137,11379 -294281,Cc1cc(Cl)cc2sc(=S)[nH]c12,0,0.51187557,2830 -294283,Nc1nc(N)c2[nH]c(=S)[nH]c2n1,0,0.48281303,3407 -294297,COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)[nH]c3ccccc23)cc1,0,0.6291744,1270 -294350,O=[N+]([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccccc1,0,0.3675784,6666 -294354,CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,1,0.90828806,53 -294384,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,0,0.54411,2312 -294386,OCC(O)C1OCOC(C(O)CO)C1O,0,0.34672976,7397 -294390,O=C(O)c1cccc(-c2ccccc2)c1O,0,0.2164407,14611 -294392,CCOC(=O)C(C(=O)Cc1ccccc1)c1ccccc1,0,0.23705266,13211 -294394,O=C(Nc1ccccn1)c1ccccc1,0,0.3526691,7177 -294396,NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.38598454,5970 -294401,Clc1ccc(C=Cc2ccccn2)c(Cl)c1,0,0.8231873,204 -294402,Cc1ccccc1-c1csc(N)n1,0,0.39523476,5648 -294426,O=C1NC(=O)C(Cc2ccccc2)(c2ccccc2)N1,0,0.3450442,7485 -294429,O=C(CCCOc1ccc(Cl)cc1Cl)NC(Cc1ccccc1)C(=O)O,0,0.26977417,11205 -294432,CC(=NNC(=O)CSCC(=O)NN=C(C)c1ccccc1)c1ccccc1,0,0.2800556,10636 -294454,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.22062124,14332 -294495,COc1ccc(C=NNc2nc3ccccc3s2)cc1,0,0.78893644,302 -294499,CCNc1ncnc2[nH]ncc12,0,0.2716523,11097 -294506,COc1ccc(OC)c(NC(=O)C(C#N)=Cc2ccco2)c1,0,0.5424503,2340 -294514,O=C1NC(=O)C(=Cc2ccco2)S1,0,0.5196319,2697 -294518,CCOc1ccccc1C=C1SC(=S)N(CC)C1=O,0,0.5098123,2873 -294528,CC(=N)c1c(O)cc(C)oc1=O,0,0.33648217,7877 -294530,Nc1nc(SCc2ccccc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.44379333,4286 -294630,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1,0,0.1789148,17285 -294639,O=C(Oc1ccccc1Cl)c1ccccc1,0,0.28431726,10419 -294643,O=C(O)C1C2OC(C(Br)C2Br)C1C(=O)O,0,0.22307043,14163 -294644,O=[N+]([O-])c1ccc(N=NNc2ccc([N+](=O)[O-])cc2)cc1,0,0.40996945,5209 -294668,CCC1([N+](=O)[O-])COC(C=Cc2ccccc2)OC1,0,0.47114825,3662 -294675,CC(=O)Nc1cccc2ccc(O)cc12,0,0.4040796,5375 -294697,CCc1cc[n+](C(C(=S)Nc2cccc(C)c2)=C([O-])c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.3836506,6062 -294728,CCOC=C1C(=O)N(C(C)=O)c2cc(OC)c(OC)cc21,0,0.4474222,4200 -294731,COc1cc(C(=O)Oc2ccccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.7653569,405 -294811,OCC[C@@H]1NCc2cc(CO)cc(-c3ccccc3)c21,0,0.33525464,7934 -294815,CC(C)(C)S(=O)(=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO,0,0.18036717,17188 -294821,CC(C)(C)S(=O)(=O)N1C[C@@H]2CC/C=C\C/C(c3ccccc3)=C\2[C@H]1CCO,0,0.2717676,11095 -294830,C=C1[C@H](C)CN(S(=O)(=O)C(C)(C)C)[C@H]1CCO,0,0.18890241,16571 -294833,C=C(C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO)c1ccccc1,0,0.2588223,11827 -294848,C[C@@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.17709917,17423 -294857,CC(C)(C)S(=O)N1Cc2cn(Cc3ccccc3)c(=O)cc2[C@@H]1CCO,0,0.1928048,16280 -294871,NCC(=O)NCC(=O)NC1(C(=O)O)CCCC1,0,0.11172255,21815 -294878,CC(=O)Nc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-],0,0.3764649,6316 -294909,CNc1ccc(C=C2C=Cc3ccccc32)cc1,0,0.49819893,3103 -294920,Clc1ccc(C=NN2CCCCCC2)cc1,0,0.20874836,15160 -294944,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,0,0.24623297,12628 -294947,COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,1,0.7837814,321 -294953,CN(C)CC1C2CCC(C2)C1O,0,0.32836062,8220 -294954,Cc1cc(=O)[nH]c2[nH][nH]c(=O)c12,0,0.3025686,9433 -294976,CCN1C(=O)NC(=O)C2(CCCC2)C1=O,0,0.20128801,15698 -294978,CC(C)(C)C1(CCO)C(=O)NC(=S)NC1=O,0,0.20253417,15604 -295009,c1ccc(Oc2ccccn2)cc1,0,0.31536454,8820 -295039,O=c1[nH][nH]c2cc([N+](=O)[O-])ccc12,0,0.25894976,11811 -295046,O=C1NC2(c3ccccc3)NC(=O)NC2(c2ccccc2)N1,0,0.3926846,5734 -295097,CC1(C)Nc2cccc3cccc(c23)N1,0,0.50259995,2996 -295120,CC(=O)Nc1c(Br)cc2c(c1Br)Cc1cc([N+](=O)[O-])ccc1-2,1,0.7321148,558 -295156,Cc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1,0,0.5734601,1915 -295171,CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O,0,0.4020084,5441 -295180,C=CCN(CC=C)CC(=O)Nn1c(C)ccc1C,0,0.29058734,10064 -295183,COc1ccc(C(=Cc2ccccc2[N+](=O)[O-])C(=O)O)cc1,0,0.67617935,893 -295202,NC(=O)C1(C(=O)O)OC1(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.32969385,8166 -295203,NC(=S)NN=Cc1nccc2ccccc12,1,0.5832352,1793 -295258,O=C1NC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.6413848,1158 -295301,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.46314234,3828 -295305,CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.15826285,18828 -295321,CCOC(=O)c1cc2c(cn1)[C@@H](CCO)NC2,0,0.20510793,15416 -295422,Oc1c(Br)cc(CNC2CCCCC2)cc1Br,0,0.36522603,6753 -295435,COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC,0,0.8294833,193 -295436,O=C(NC1(C(=O)O)CCCC1)C(Cl)Cl,0,0.17418343,17634 -295441,Cc1cccc(C=NOCCc2ccccc2)n1,0,0.47012734,3677 -295444,Cc1cn(C2CCCCC2)c(=O)[nH]c1=O,0,0.18206976,17071 -295446,CC1CN(Cc2ccccc2)C(=O)N(c2ccccc2)C1=O,0,0.26413265,11534 -295454,CC(C)CN1CC(Br)C(=O)NC1=O,0,0.18365046,16968 -295460,O=C(CCCCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O,1,0.87283087,93 -295467,CC1=CC2(C)C(C3C(C)=CC2(C)C(=O)C3(C)O)C(C)(O)C1=O,0,0.30418918,9352 -295470,NN=C1c2ccccc2-c2ccc(N)cc21,0,0.6791493,878 -295476,CCCCn1cnc2c(SCc3ccccc3F)nc(N)nc21,0,0.12847736,20851 -295506,Nc1ncnc2c1ncn2C1CCCC(CO)O1,0,0.22534758,14003 -295531,COc1cc(O)c(C(=O)CC(=O)c2ccncc2)c(OC)c1,0,0.30885744,9131 -295536,CCC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.13690431,20315 -295540,Cc1cc([N+](=O)[O-])c2ccccc2c1NS(=O)(=O)c1ccccc1,0,0.62061083,1358 -295552,Cc1ccc(NC2(C(N)=O)CCCC2)cc1,0,0.15069456,19370 -295554,NC(=O)C1(Nc2ccccc2Cl)CCCC1,0,0.17204551,17772 -295555,O=C(O)C1(Nc2ccccc2)CCCC1,0,0.18122861,17129 -295569,Cc1ccc2c(C)cccc2c1,0,0.40939778,5225 -295576,Nc1nc(SCc2ccccc2)c2ncn(C3CCCO3)c2n1,0,0.34796107,7346 -295578,O=C(O)c1cc2ccccc2cn1,0,0.13754585,20260 -295584,O=C1NC(=S)NC1Cc1ccc(O)cc1,0,0.4242738,4807 -295588,O=C(O)CCCCCCCCCCC1CCC(O)C1O,0,0.11232773,21781 -295590,O=C1CC(C(=O)O)C(c2ccccc2)c2ccccc21,0,0.34177187,7642 -295595,O=C(Nc1cc(Cl)ccc1Cl)P(=O)(O)c1ccccc1,0,0.33193886,8077 -295603,NS(=O)(=O)c1nc[nH]c1[N+](=O)[O-],0,0.30820355,9166 -295669,CNC(=O)c1nn(C)c(=O)[nH]c1=O,0,0.21172464,14938 -295697,CCCCOC(=O)C1C2CCC(O2)C1C(=O)OCC,0,0.22985704,13692 -295708,N#CC1C(=O)NC(=O)CC12CCCCC2,0,0.2361405,13274 -295962,C=CCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC,0,0.17250554,17746 -295970,CCOC(=O)C1=C(C(=O)OCC)N(CC2CCCCC2)CCC1=O,0,0.16381514,18415 -295971,CC(=O)C1=CN(CC2CCCCC2)CCC1=O,0,0.17055835,17907 -295977,COC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,0,0.4622065,3844 -295984,CCCCN1C(=O)C(C#N)CC2=C1CC(C)(C)CC2=O,0,0.11097423,21844 -295985,COc1ccc(C2CC(=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.501972,3016 -296026,O=C(O)Cc1sc(=O)[nH]c1O,0,0.23508337,13346 -296058,Cc1ccc(Nc2c(O)nc[nH]c2=O)cc1,0,0.45055693,4114 -296134,Clc1ncnc2[nH]ccc12,0,0.29938874,9597 -296147,CC12C=CC(=O)CC1CCC1C2CCC2(C)C(O)C(O)CC12,0,0.33317703,8030 -296148,Fc1ccc2nncc(SCc3ccccc3Cl)c2c1,0,0.16166301,18591 -296149,Clc1ccccc1CSc1cnnc2ccccc12,0,0.24847637,12497 -296191,CCCC1(C2CCCC2)NC(=O)NC1=O,0,0.19187842,16353 -296192,CC(C)C1(C2CCCC2)NC(=O)NC1=O,0,0.21035236,15051 -296193,CCCCC1(C2CCCC2)NC(=O)NC1=O,0,0.2247824,14046 -296220,CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.5486969,2244 -296223,CC(=O)Nc1c(Cl)c(Cl)c2c(c1Cl)C(=O)c1cc(Cl)ccc1-2,0,0.8510869,147 -296227,Cc1cccn2c(=S)[nH]nc12,0,0.16545746,18294 -296236,C=CCOc1ccc(C=CC(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1,0,0.8485467,157 -296240,CCN(C(=O)C=Cc1ccco1)c1ccccc1,0,0.5263277,2583 -296271,COc1cccc(C=NNC(=O)C2CC2)c1,0,0.40596086,5314 -296274,COc1c(N)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.5592351,2080 -296286,CCCCNC1(C#N)CCN(Cc2ccccc2)CC1,0,0.41921225,4954 -296300,Nc1ccc2c(c1)C(=O)c1ccc(N)cc1-2,0,0.78560406,316 -296313,Cn1c(=O)[nH]c2c(c(C(=O)O)nn2C)c1=O,0,0.15376192,19182 -296314,Cn1c(=O)[nH]c2c(cnn2C)c1=O,0,0.29967448,9584 -296335,O=C1CCC(c2ccc3ccccc3c2)O1,0,0.41999435,4929 -296343,S=c1nc2[nH]c3ccccc3c2n[nH]1,0,0.4292029,4678 -296353,CCOC(=O)c1ccc[n+]([O-])c1,0,0.22054753,14340 -296443,COc1ccc(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2cccc(Br)c2)cc1,0,0.39369312,5702 -296449,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1,0,0.29571956,9783 -296463,Fc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1,0,0.49137485,3226 -296466,COc1cccc(-c2ccc3c(c2)C2CC3CCN2C(C)=O)c1,0,0.43055028,4639 -296479,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccccc1,0,0.52368164,2626 -296507,CCN(CCc1ccccc1)c1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1,0,0.23852648,13127 -296535,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1,0,0.19945699,15815 -296558,Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.1887792,16580 -296624,COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC,0,0.5023768,3005 -296638,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2,1,0.862394,106 -296651,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,1,0.26100847,11691 -296658,COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2,1,0.95038635,22 -296696,O=[N+]([O-])c1cccc(COc2cccc(CN3CCCCC3)c2)c1,0,0.34232712,7617 -296699,O=[N+]([O-])c1ccc(COc2cccc(CN3CCCCC3)c2)cc1,0,0.18943095,16539 -296802,CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C1=S,0,0.5471744,2277 -296815,O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O,0,0.17285706,17711 -296818,CCOC(=O)c1sc(=S)[nH]c1C,0,0.25638318,11979 -296899,C=C(CN(C)C)C(=O)c1ccc(C)cc1C,1,0.5048599,2964 -296914,COc1ccc(C2=Cc3ccc(OC(C)=O)cc3OC2)cc1,0,0.5376104,2428 -296928,COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1,0.67805785,882 -296931,COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2,1,0.8705478,96 -296940,C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c21,1,0.6929588,793 -296950,O=C1CC=C2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCO,0,0.53981483,2393 -296960,Cc1[nH]c2ccccc2c1CN1CCCCC1,0,0.30788714,9182 -296994,CC(CCC(=O)NN)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0.17431054,17623 -297002,C=C1C(=O)OC2C1CCC(C)C1C=CC(=O)C12C,1,0.25917053,11795 -297004,Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O,0,0.81371623,228 -297012,CC(CCN1CC1)=NNC(=O)Nc1cccc2ccccc12,0,0.22103968,14302 -297060,CC(=O)OC1CC2(O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1,1,0.83006305,192 -297085,Cc1ccc(S(=O)(=O)Nc2cc(C)cc(CCNC=O)c2C)cc1,0,0.37890643,6229 -297156,CCOc1nc(OCC)c2[nH]c(C(=O)O)c(Br)c2n1,0,0.30647838,9238 -297162,N#CC1(Nc2ccc(S(N)(=O)=O)cc2)CCCC1,0,0.18937658,16546 -297183,Nc1nc(-c2ccccc2)c(CCCOc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1,0,0.4961235,3142 -297193,COc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1OC,0,0.66197973,999 -297210,COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C2C)OCO4)cc1,1,0.8896494,74 -297235,Nc1ccc2c(c1)C(=NO)c1cc([N+](=O)[O-])ccc1-2,1,0.79711324,274 -297237,ON=C1c2ccccc2-c2ccc(Br)cc21,0,0.5992515,1602 -297240,CCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S,0,0.21913283,14424 -297250,Cc1c(C=NNc2ccccc2)[nH]c(=O)[nH]c1=O,0,0.5849586,1767 -297277,CCN(N=O)c1ccc(C=C2C=Cc3ccccc32)cc1,0,0.6476586,1108 -297296,C/C(Nc1ccc(Cl)cc1)=C1/CCOC1=O,0,0.26217064,11639 -297300,Nc1ccc2cc3[nH]c4cc(N)ccc4c3nc2c1,1,0.8508071,148 -297327,NC(=O)C1=C(N)c2ccccc2C1c1ccccc1,0,0.54405034,2314 -297337,O=C(CCN1CCCCC1)c1cccc(Cl)c1,0,0.25197253,12256 -297379,CCCC1(c2ccsc2)NC(=O)NC1=O,0,0.22808857,13816 -297383,N#CC1(C(N)=O)OC12CCS(=O)(=O)c1ccccc12,0,0.18162161,17103 -297389,Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0,0.60756046,1500 -297397,Nc1ncnc(N2CCOCC2)n1,0,0.2542514,12105 -297404,CC(C)(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.26726192,11341 -297409,COc1ccccc1NC(=O)N(O)C1(C#N)CCCCC1,0,0.16380991,18416 -297417,OCC1OC(n2cnc3c(NCc4ccccc4O)ncnc32)C(O)C1O,1,0.63314617,1223 -297420,CC12CCCC(C(C#N)C(N)=O)(C1)NC(=O)C2C#N,0,0.21608375,14641 -297434,O=C1NC(=O)C2(CCN(c3ccccc3)CC2)C(=O)N1,0,0.27161402,11100 -297440,Nc1cccc2cccc([N+](=O)[O-])c12,0,0.5217948,2662 -297456,Cn1c(=O)c2[nH]c(C(O)c3ccc(Cl)cc3)nc2n(C)c1=O,0,0.17761217,17390 -297466,CC(=O)CC(=O)NC1CCc2ccccc21,0,0.15052183,19383 -297478,CC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1,0,0.1636352,18435 -297500,CCC(CC)CN1CCC(CN2C(=O)C(=O)NC[C@@H]2[C@@H](C)CC)CC1,0,0.18190457,17082 -297502,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccccc2)CC1,0,0.18244563,17043 -297503,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CC2CCC(C(C)(C)C)CC2)CC1,0,0.35338584,7149 -297514,CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C(C)(C)C)CC2)CC1,0,0.28244472,10518 -297540,COC(=O)[C@H](Cc1ccc(O)cc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.31274554,8942 -297593,COc1ccc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c1,0,0.29052958,10067 -297596,CCC(C)n1c(C)cc(=O)n1C(C)CC,0,0.2540732,12123 -297604,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,0,0.27364016,10982 -297618,CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CC[C@]4(C)C3CCC12C,0,0.2908826,10051 -297631,O=c1c(O)c(-c2ccccc2)oc2ccccc12,0,0.6116159,1452 -297634,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0,0.4687562,3714 -297637,CNC(=O)CSP(=S)(OC)OC,0,0.20133755,15697 -297641,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.14299585,19876 -297643,CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.13317248,20557 -297661,O=S(Cc1ccccc1)Cc1ccccc1,0,0.3734116,6434 -297670,O=C(c1ccccc1)c1ccc(O)c(O)c1O,0,0.5314053,2511 -297676,COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O,0,0.6526461,1079 -297679,COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,0,0.4286698,4689 -297682,CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,1,0.9355815,31 -297689,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,0,0.2029036,15579 -297735,CCCCCCCCCCOC(=O)CCN1CC1,0,0.23080714,13618 -297753,O=S(=O)(c1ccccc1)N(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.35394612,7133 -297762,CCN1C(=O)CC2CCCC1C2,0,0.22425841,14076 -297774,OCC(CO)c1cnnc2ccccc12,0,0.16819401,18092 -297776,Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1,0,0.60468775,1534 -297793,Cc1c(CCNC=O)cc(C)c2c3c(oc12)CCCC3,0,0.58259773,1803 -297845,O=c1[nH]nnc2c1cnn2-c1ccccc1,0,0.32014495,8585 -297855,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Br)c2)OC1,0,0.1938904,16192 -297865,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO,0,0.64620155,1120 -297867,CC(=O)Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.5388852,2407 -297880,Cc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1,0,0.4945747,3172 -297888,O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12,0,0.6316175,1247 -297901,O=C(Cc1ccccc1[N+](=O)[O-])NCC(O)c1ccc2c(c1)OCO2,0,0.26530433,11468 -297909,O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O,0,0.405069,5339 -297914,O=C(Nc1cc([N+](=O)[O-])c2[nH]c(=O)c3ccccc3c2c1)C(F)(F)F,0,0.6317313,1243 -297918,CCC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-],0,0.2365126,13252 -297928,CC(=O)Nc1ccc(/C(N=Nc2ccccc2)=N/N=C(N)N)cc1,0,0.4266848,4748 -297935,CCCC1CCCCC12C(=O)NC(=O)NC2=O,0,0.1902915,16484 -297941,CCOC(=O)c1cc(-c2ccccc2)nc2c(O)cccc12,0,0.7286645,579 -297953,O=C(O)CC1CCC1CC(=O)O,0,0.13133867,20681 -297969,CC1CCCC(=NNc2ccc3ccccc3n2)C1,0,0.3931085,5717 -298004,CCOc1ccccc1C=NN=Cc1ccccc1O,0,0.47955078,3468 -298020,CCOC(=O)NC1=NCC(C)(C)S1,0,0.21581648,14657 -298056,O=C(O)c1ccccc1C=NN=C1c2ccccc2-c2ccccc21,0,0.6248253,1309 -298068,CCCCC1C(=O)NC(=S)N(C)C1=O,0,0.1736255,17662 -298069,ON=C1CCCCCCCC1,0,0.2988475,9623 -298075,C=CCCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.18531105,16852 -298084,CC=C(C)C1(CCC)C(=O)NC(=S)NC1=O,0,0.14194107,19943 -298110,Cc1cccc(C(O)(C(=O)O)c2ccccc2)c1,0,0.33819377,7804 -298131,COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1OC,0,0.09966774,22363 -298146,CC1(c2ccc3ccccc3c2)CCC(=O)O1,0,0.33221635,8068 -298151,COc1ccc(NC(=O)C2CC3C=CC2C3)c([N+](=O)[O-])c1,0,0.10502038,22139 -298158,O=S(Cc1ccccc1)c1ccccc1,0,0.39721757,5588 -298160,Cc1ccc(S(=O)(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37875527,6233 -298175,Cc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1,0,0.53776246,2424 -298177,COC(=O)c1nccnc1N,0,0.23476212,13357 -298181,O=C(O)c1cccc2c1-c1ccc(Cl)cc1C2=O,0,0.3903848,5806 -298184,ON=C1c2ccccc2-c2ccc(O)cc21,0,0.6043299,1539 -298196,Cc1cc([N+](=O)[O-])ccc1P(=O)(O)c1ccc([N+](=O)[O-])cc1C,0,0.5759001,1895 -298204,COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](C[N+](=O)[O-])N(C(C)=O)C1,0,0.20984884,15095 -298215,C=CCCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1,0,0.18428892,16922 -298226,COC(=O)[C@H](CO)N1C(=O)[C@@H]2[C@H](C1=O)C1C=C[C@H]2C1,0,0.12226462,21219 -298232,CCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O,0,0.15415086,19150 -298252,C[C@@H]1NS(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1,0,0.3648276,6769 -298256,CCCCCCCCNS(=O)(=O)CCNCCc1ccccc1,0,0.35903922,6968 -298266,CCCCCCCCNS(=O)(=O)CCNCc1ccccc1OC,0,0.36691868,6691 -298271,CCCCCCCCNCCS(=O)(=O)NCc1ccccc1,0,0.36688536,6693 -298299,O=C(Cn1cc(COc2cccc([N+](=O)[O-])c2)nn1)c1ccc(O)cc1,0,0.31876326,8652 -298307,O=C(Cn1cc(COc2c(F)c(F)c(Br)c(F)c2F)nn1)c1ccc(O)cc1,0,0.4294958,4673 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/metrics.json deleted file mode 100644 index 28dd0744688d266971f3955d62bedf404d50f262..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:8cdf66df91dc06627464775a0b75081f9f6cc05ba72dbb28fdd9a80b7ea79f36 -size 1535 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/predictions.csv deleted file mode 100644 index cd7fae84d5aef0b75c16ae49561801af125abf25..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_2/predictions.csv +++ /dev/null @@ -1,23995 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -3,O=C(O)CCc1nc2ccccc2[nH]1,0,0.20069392,15855 -16,Nc1ccncc1,0,0.25493103,11951 -37,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0,0.18470405,17116 -106,NC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.25515386,11942 -112,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,0,0.23282318,13467 -122,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0,0.66207623,1062 -138,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.4286047,4625 -140,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0,0.21236634,14980 -142,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0,0.15818845,19145 -155,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0,0.15987997,19021 -159,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0,0.3171754,8522 -167,CC(C)c1cccc(C(C)C)c1O,0,0.35972238,6737 -173,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.34701362,7268 -179,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.15498957,19390 -180,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.15498957,19391 -209,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.3121792,8725 -217,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.328972,8015 -222,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.25958252,11663 -223,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.25958252,11664 -237,NCCc1cnc[nH]1,0,0.24238025,12777 -238,NCCc1ccc(O)c(O)c1,0,0.3436934,7407 -243,NC(=O)NO,0,0.2862295,10059 -264,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.21335535,14897 -271,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.3612817,6674 -288,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.34797832,7223 -321,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0,0.47839344,3521 -350,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.3787922,6123 -356,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.2571636,11816 -371,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.27524403,10696 -377,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.21103913,15067 -378,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.21103913,15068 -391,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.4168713,4934 -392,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,0.25437498,11991 -411,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.21884671,14480 -413,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.21884671,14481 -421,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0,0.21288718,14925 -444,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0.20840019,15244 -447,NCCc1ccc(O)cc1,0,0.29702234,9467 -454,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0,0.25928408,11680 -470,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.49057508,3315 -471,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.49057508,3316 -489,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0,0.3059198,9029 -503,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.11418623,22111 -507,CC1=CC(=O)c2ccccc2C1=O,0,0.72016937,656 -515,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0,0.24609983,12547 -522,Nc1nc2cc(Cl)ccc2o1,0,0.3720315,6332 -531,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.26258245,11475 -534,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.39979476,5458 -536,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.39979476,5459 -541,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.45275116,4045 -556,CCCCOC(=O)c1ccc(O)cc1,0,0.28956464,9862 -559,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0,0.2089689,15202 -606,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.7216429,645 -624,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0,0.24698153,12476 -666,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0,0.29037586,9821 -671,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0,0.67663634,951 -674,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0,0.2865457,10042 -682,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,0,0.46408617,3805 -695,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.14576165,20087 -713,O=C(O)CCCc1ccccc1,0,0.19151092,16582 -723,Nc1ccc(N=Nc2ccccc2)c(N)n1,0,0.5100987,2948 -728,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0,0.17897075,17560 -741,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.16928425,18315 -744,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0,0.29565528,9542 -782,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0.26227728,11492 -790,CN(C)CCOc1ccccc1Cc1ccccc1,0,0.2789402,10479 -797,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.32919642,8001 -798,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.32919642,8002 -807,COC(=O)c1cncn1C(C)c1ccccc1,0,0.2236651,14147 -823,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,0,0.2545979,11982 -850,CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,0,0.4360846,4440 -854,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,0.23506176,13276 -860,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0.27304342,10826 -868,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.27339435,10807 -884,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0.4342358,4483 -888,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0,0.39098474,5730 -899,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0,0.3563097,6877 -900,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.40979898,5144 -911,C#CCN(C)Cc1ccccc1,0,0.2884844,9921 -920,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0,0.562235,2125 -926,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0,0.24756,12421 -938,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2,0,0.2413304,12863 -952,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.36018366,6719 -967,CCC1(C)CC(=O)NC(=O)C1,0,0.16501577,18642 -971,C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO,0,0.2736146,10789 -979,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O,0,0.26347828,11420 -985,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.3981596,5513 -1018,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0,0.1829782,17269 -1044,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0,0.2792447,10466 -1047,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0,0.4003986,5430 -1052,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0,0.17542185,17847 -1071,CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,0,0.33798614,7639 -1080,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4,0,0.5422312,2398 -1082,COc1ccccc1OC[C@H](O)COC(N)=O,0,0.16198085,18871 -1086,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.37418288,6271 -1103,N=C(N)N1CCc2ccccc2C1,0,0.2547593,11967 -1108,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.5945379,1744 -1112,CCCCOc1ccc(OCCCN2CCOCC2)cc1,0,0.2108877,15079 -1113,CCCCOc1ccc(OCCCN2CCOCC2)cc1,0,0.2108877,15080 -1115,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0,0.35074952,7100 -1127,CCCNC(C)(C)COC(=O)c1ccccc1,0,0.22116584,14309 -1129,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1,0,0.076323144,23586 -1140,CN(C)C(=N)N=C(N)N,0,0.33660042,7696 -1143,CNC(C)(C)Cc1ccccc1,0,0.28317297,10249 -1152,CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.376186,6201 -1182,COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC,0,0.42391902,4737 -1204,C[C@@H]1CCC[C@H](C)N1,0,0.2160087,14686 -1209,CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1,0,0.16312535,18789 -1213,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0,0.18589829,17028 -1229,COc1ccc(CN2CCNCC2)c(OC)c1OC,0,0.34467512,7360 -1244,CC(=O)N(C[C@@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I,0,0.27106673,10951 -1257,CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,0,0.31812522,8480 -1260,C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0,0.28794122,9956 -1267,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.44125634,4330 -1283,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.13218307,21014 -1332,CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1,0,0.64564204,1216 -1336,CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O,0,0.4451308,4213 -1343,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0,0.22934395,13718 -1355,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0,0.35151315,7065 -1357,Clc1ccc(CS[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,0,0.5139961,2877 -1379,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0.34601685,7314 -1392,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.113052964,22174 -1393,O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.18038853,17458 -1395,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.42826483,4634 -1419,CC[C@@H]1[C@@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)N3[C@H]1O,0,0.2941092,9625 -1420,NCCc1ccn[nH]1,0,0.29013434,9834 -1445,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0,0.5663841,2076 -1491,Cc1occc(=O)c1O,0,0.26303366,11449 -1494,COc1ccccc1OCC(O)CO,0,0.24713464,12462 -1496,O=C(O)C(O)c1ccccc1,0,0.27078962,10964 -1527,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.31550145,8580 -1529,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.26526076,11312 -1533,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,0,0.20513186,15502 -1555,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3328193,7857 -1556,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3328193,7858 -1559,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0,0.30075386,9288 -1566,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1,0.7931797,314 -1600,O=C(Cc1ccccc1F)Nc1ccc(Cl)nc1,0,0.2814873,10340 -1639,COc1ccc(NC2=C(C(C)=O)C(c3ccc(OC)c(OC)c3)C(C(C)=O)C(C)(O)C2)cc1,0,0.55122584,2271 -1659,CCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.47020343,3686 -1670,Clc1ccc2c(c1)c1cc(Cl)ccc1n2CN1CCOCC1,0,0.49539635,3222 -1671,COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,0,0.45603943,3975 -1680,CCOc1ccc2nnc(-c3ccc(Br)cc3)n2n1,0,0.41746572,4916 -1691,Fc1ccccc1CSc1ncn[nH]1,0,0.10774581,22425 -1707,Cc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Cl)cc1,0,0.58755654,1827 -1712,Cc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)n1,0,0.36223727,6647 -1735,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC,0,0.34125802,7516 -1745,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1,0,0.48922944,3342 -1750,O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1,0,0.53749293,2471 -1783,COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1,0,0.34511727,7344 -1789,N#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N,0,0.44320405,4266 -1801,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,0,0.21567586,14710 -1811,COc1ccc(CNC(=O)c2ccc(C)o2)cc1,0,0.2420341,12803 -1834,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1,0,0.49813503,3164 -1863,Cc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2=O)cc1,0,0.18863575,16805 -1887,COCCNC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.15390171,19489 -1917,Cc1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1,0,0.28467065,10157 -1928,COCc1c(C(=O)OC)nnn1-c1ccccc1,0,0.19249739,16495 -1939,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,0,0.57030064,2037 -1945,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1C,0,0.23496686,13282 -1959,CCn1ncc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C,0,0.6953159,806 -1985,Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl,0,0.39661503,5564 -2044,Cn1c(SCCOc2ccccc2Cl)nnc1-c1cccs1,0,0.34936857,7157 -2072,Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1,0,0.52518606,2680 -2082,COc1ccc(CCNC(=O)NC2CCCCC2)cc1,0,0.18659608,16963 -2099,Cc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1,0,0.1818644,17366 -2110,COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC,0,0.5241681,2694 -2133,NCCc1c[nH]c2ccccc12,0,0.2674273,11183 -2134,O=c1[nH]c2ccccc2o1,0,0.27218896,10879 -2141,CNc1ccccc1C(=O)OC,0,0.2246403,14066 -2176,CCN(CC)C(=O)c1ccc(-c2ccccc2)cc1,0,0.25569263,11901 -2197,CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1,0,0.6418831,1256 -2199,Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.7351858,555 -2214,CCCCCCOc1ccc(C(=O)O)cc1C#N,0,0.11936006,21798 -2251,C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1,0,0.49007523,3321 -2280,CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15174955,19663 -2287,CC(C)NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.2705815,10981 -2290,CC(C)CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.1603467,18980 -2316,COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08652177,23298 -2321,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16445802,18683 -2373,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2F)cc1,0,0.31286255,8697 -2388,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(C(C)C)cc3)nc2n1,0,0.2929338,9687 -2394,CC1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.08882571,23217 -2415,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC)s1,0,0.16835867,18392 -2517,CCN(Cc1ccccc1)C(c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1CCOC,0,0.3185365,8461 -2534,O=S(=O)(c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)N(CCO)CCO,1,0.3330314,7842 -2543,CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.07489732,23610 -2548,CC(C)C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.15760414,19197 -2557,COc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.2246929,14061 -2559,CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12,0,0.28018984,10406 -2562,COc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.41965994,4850 -2563,CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.12338718,21575 -2572,Cc1cccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc12,0,0.4956741,3211 -2586,Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12,0,0.12018058,21754 -2588,CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.37836275,6133 -2590,Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.21567446,14711 -2614,O=C(c1cccc(Br)c1)N1CCN(C(=O)c2cccc(Br)c2)CC1,0,0.24354649,12706 -2622,CCOC(=O)c1c(C)nc2c(c1C)c(=O)oc1ccccc12,0,0.3924979,5671 -2648,CCOc1ccc(-c2nn[nH]n2)cc1OCC,0,0.23492731,13286 -2657,CCc1nc(SCc2nnc(-c3ccc(C)cc3)o2)c2c(C)c(C)sc2n1,0,0.2822844,10303 -2661,CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1,0,0.36661115,6487 -2671,COCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.24377596,12694 -2678,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.15330192,19546 -2680,Nc1cc(N)nc(SCC(=O)Nc2ccccc2)n1,0,0.28509954,10126 -2684,CC(C)(C)c1ccc(C(=O)N2CCCCCC2=O)cc1,0,0.14150566,20395 -2710,CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.26235506,11487 -2732,CCCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.31926152,8431 -2735,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.11574666,22018 -2774,CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2,0,0.4253556,4697 -2783,COc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2C)cc1,0,0.35466507,6932 -2800,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.1154071,22038 -2808,O=Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.50553775,3032 -2811,CCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.19042093,16671 -2830,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.09431781,23006 -2840,O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.10683448,22481 -2857,CC(=O)N(c1ccccc1)c1nc(C)cc(C)c1C#N,0,0.44100583,4334 -2878,COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C,0,0.116416976,21973 -2885,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1[N+](=O)[O-])N2,0,0.6952974,808 -2898,COc1ccc(N2CN=C3SCC(=O)N3C2)cc1,0,0.20030436,15885 -2909,CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1,0,0.16187514,18883 -2912,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1,0,0.28726572,10007 -2914,CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.1725252,18040 -2924,O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1,0,0.28717875,10011 -2941,OC(COC(c1ccccc1)c1ccccc1)CN1CCCCC1,0,0.26530048,11302 -2970,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.09322729,23051 -2984,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.11428297,22104 -2999,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCCC1,0,0.28871945,9910 -3023,C=C(C)Cn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13804545,20644 -3037,CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12,0,0.51326054,2887 -3066,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.07012784,23710 -3102,Cc1ccc(-c2nnn(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.12260238,21620 -3126,Cc1ccc2nc(NCCCO)[nH]c2c1,0,0.47240776,3645 -3131,Cc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C,0,0.2140532,14845 -3133,Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1,0,0.4690309,3712 -3142,CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.10805746,22410 -3148,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(c3ncccn3)CC2)cc1,0,0.3066918,8987 -3165,CC(C)CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.17572932,17819 -3170,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1,0,0.4200024,4839 -3178,CCC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19953689,15933 -3224,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1OC,0,0.19952701,15934 -3227,CCC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.13222243,21013 -3239,CCCCNC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.18383922,17190 -3255,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.20512463,15503 -3266,Cc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc32)n1C,0,0.15054075,19762 -3281,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2,0,0.05830915,23873 -3291,COCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C,0,0.34207225,7483 -3300,CC(C)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C,0,0.10595662,22524 -3315,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1,0,0.12212298,21644 -3337,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21,0,0.16154625,18907 -3362,CC(C)C(OC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.13754407,20677 -3367,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1,0,0.1578835,19175 -3422,CC(C)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)cc1,0,0.33694527,7684 -3434,CC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0,0.4552901,3987 -3457,CCCCC(=O)Nc1cc(OC)c(NC(=O)C2CCCCC2)cc1OC,0,0.1919774,16532 -3467,CC1Cc2ccccc2N1C(=O)CN1C(=O)COc2ccccc21,0,0.21905725,14461 -3475,CCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.1288252,21214 -3480,CCOC(=O)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.19729383,16121 -3486,CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC,0,0.69188684,832 -3496,Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)CO2,0,0.16824327,18404 -3502,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.1319267,21029 -3531,CCOc1ccccc1NC(=O)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.16026285,18987 -3543,O=C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.4477421,4154 -3550,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCc1ccco1,0,0.15385167,19495 -3555,CCC1Oc2ccccc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O,0,0.16800508,18420 -3590,CCCCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.1025858,22678 -3600,Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1,0,0.32391068,8232 -3601,CCCn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.10280225,22670 -3612,CC(C)n1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10590268,22526 -3613,COCCNC(=O)C(C)OC(=O)c1cc2sccc2n1C,0,0.109350994,22341 -3614,COc1ccc(N2C(=O)C3CCCN3C2=O)cc1,0,0.27871877,10493 -3653,COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1,0,0.40078545,5410 -3660,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.17333832,17977 -3663,CC(C)Oc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1,0,0.6753275,960 -3664,CC(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.19430095,16339 -3671,COc1ccc(NC(=O)N2CCN(CCC#N)CC2)cc1,0,0.18735039,16900 -3693,COc1ccc(C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCOCC2)cc1,0,0.37388593,6280 -3700,CCN(CC)c1ncnc2c1sc1nc(C)cc(C)c12,0,0.576206,1967 -3725,N#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2,0,0.43045124,4585 -3729,COC(=O)c1cn(CC(=O)N2CCCCC2C)c2ccccc12,0,0.15082653,19740 -3739,COc1ccc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1OC,0,0.6948694,813 -3749,CCOc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.42090365,4805 -3769,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.16791715,18431 -3781,CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,0,0.20694454,15356 -3786,COCCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.21537745,14732 -3788,CCn1c(COc2ccccc2)nc2ccccc21,0,0.37323025,6306 -3798,Cn1nnc(NC(=O)c2ccccc2)n1,0,0.23890424,13006 -3830,CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.6368757,1299 -3888,Nc1ccc2nc(-c3ccc(N)c(Cl)c3)[nH]c2c1,0,0.77585703,381 -3935,CSCCC(NC(=O)c1cc(C)oc1C)C(=O)O,0,0.10991485,22313 -3941,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1)OCO2,0,0.25851578,11720 -3949,CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1,0,0.29016256,9830 -3952,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1,0,0.11428442,22103 -3979,CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21458824,14794 -3988,O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19345155,16413 -4010,CSc1nc2ccc(S(=O)(=O)N(C)C)cc2s1,0,0.32252026,8298 -4020,O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.113513835,22144 -4053,Cn1ccnc1SCC(=O)Nc1cccc(O)c1,0,0.19184288,16550 -4055,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.198175,16052 -4058,CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.32838514,8042 -4069,O=C(O)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.18026799,17463 -4091,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2)cc1,0,0.22672637,13911 -4092,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.19582033,16231 -4104,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(OC)c(OC)c3)cc2c1,0,0.5882251,1817 -4120,O=c1c2c(nc3cc(-c4cccc(Cl)c4)[nH]n13)CCC2,0,0.3501119,7124 -4130,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.14219712,20349 -4133,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3cccs3)cc2c1,0,0.39161143,5707 -4134,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1,0,0.3815364,6024 -4140,CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)C1,0,0.12943509,21173 -4154,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1,0,0.2644297,11365 -4156,Cc1c(NC(C)c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.3194095,8420 -4169,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1OC,0,0.16972467,18273 -4180,COc1ccc(OC)c(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)c1,0,0.18417653,17163 -4190,O=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.15023743,19785 -4193,O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1,0,0.042533744,23972 -4216,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1,0,0.16417862,18714 -4226,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0,0.6826071,906 -4230,COc1ccc(CCNc2nc(C)cc(=O)[nH]2)cc1OC,0,0.39308906,5653 -4265,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1,0,0.1724274,18051 -4306,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2o1,0,0.15206139,19642 -4308,CC1(C)C(=O)NCCN1C(=O)CCC(=O)O,0,0.10348307,22638 -4325,COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2ccco2)ccc1-n1cnnn1,0,0.35272777,7022 -4328,CC(C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.05271125,23918 -4335,COCCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1,0,0.16667709,18527 -4343,O=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.09914924,22813 -4345,O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.36463818,6559 -4354,Cc1ccc(O)c(CNn2cnnc2)c1,0,0.29165217,9754 -4365,Cc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.18968335,16728 -4386,CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12,0,0.64528227,1219 -4420,COc1ccc(F)cc1S(=O)(=O)N1CCCC(C)C1,0,0.16511011,18632 -4425,Cc1ccc(N(CC(O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1,0,0.68130183,921 -4432,COc1ccc(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.3667253,6483 -4439,CC1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC1,0,0.15148236,19685 -4451,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(F)cc1,0,0.15351619,19530 -4458,CCCc1[nH][nH]c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.30084318,9282 -4463,COc1cccc(CNc2cnc3ccccc3c2)c1O,0,0.32162243,8341 -4466,COc1cc(S(=O)(=O)NCc2ccccn2)c(OC)cc1Cl,0,0.316462,8549 -4478,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1,0,0.13273333,20980 -4484,CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(O)cc12,0,0.08953744,23198 -4502,CN1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1,0,0.15726005,19228 -4513,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1,0,0.18242463,17314 -4522,O=C(O)c1cccc(CSc2nnc(-c3ccco3)o2)c1,0,0.12876594,21221 -4531,CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.17103234,18174 -4534,COc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1OC,0,0.41372457,5022 -4554,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.15819548,19142 -4572,CCc1nc(C)cn1S(=O)(=O)c1cc(Cl)c(OC)cc1Cl,0,0.5689246,2049 -4589,O=C(Nn1cnnc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14425932,20211 -4592,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,0,0.17323904,17990 -4602,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1,0,0.16305724,18793 -4611,CN(C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.16251732,18832 -4616,O=C(NCCNS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.120461926,21744 -4618,COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O,0,0.31551105,8578 -4632,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.12510753,21460 -4641,COc1cccc(-c2cc(C(=O)O)no2)c1,0,0.11455032,22094 -4648,CC1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.17316152,17996 -4653,Cc1c(C(=O)OC(C)C)sc2nc[nH]c(=O)c12,0,0.2837362,10215 -4657,CCS(=O)(=O)n1nc(-c2ccccc2)nc1SC,0,0.15066475,19754 -4666,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.14457116,20185 -4688,O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(n2cnc3ccccc32)CC1,0,0.29505348,9570 -4689,COc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc(C)c1,0,0.39196542,5692 -4716,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.11672259,21954 -4731,CC(C)c1cc(C(=O)O)n[nH]1,0,0.1702339,18231 -4735,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22861469,13764 -4739,Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1,0,0.14683425,20020 -4747,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.30616617,9016 -4759,Cc1nn(CC(=O)O)c(C)c1Cl,0,0.13181779,21038 -4765,O=C(C1CC(c2ccccc2O)=NO1)N1CCc2ccccc2C1,0,0.3383638,7626 -4776,Cc1cc(C(=O)O)c2ccccc2n1,0,0.18569167,17046 -4778,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.14362524,20266 -4789,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCOCCO)ccc21,0,0.08127038,23459 -4792,Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.45676014,3949 -4798,CS(=O)(=O)N1CCC(C(=O)O)CC1,0,0.21435557,14814 -4816,CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.23645246,13170 -4832,COc1ccc(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.2461669,12539 -4851,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C,0,0.3980058,5522 -4852,Cc1ccc(NC(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.16066867,18958 -4882,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,0,0.12920485,21192 -4893,Cc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.24005029,12936 -4924,CC(c1ccccc1)n1cncc1C(=O)O,0,0.15116915,19706 -4945,COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC,0,0.65445006,1126 -4957,COc1ccc(NC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1,0,0.18928507,16757 -4973,C=CCSc1nnnn1-c1ccc(OC)cc1,0,0.22071186,14346 -4987,O=C(NCc1ccco1)c1ccccc1F,0,0.21898748,14468 -4988,CCCCC(CC)C(=O)Nc1ccc(C#N)cc1,0,0.17508829,17872 -4990,Fc1cccc(F)c1CSc1nc2ccccc2[nH]1,0,0.21340476,14892 -5018,COc1ccccc1NS(=O)(=O)N(C)C,0,0.24130547,12866 -5022,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1,0,0.22802462,13802 -5031,Cc1cccc2cc(-c3nc4c(C)cccn4c3NCc3ccco3)c(=O)[nH]c12,0,0.72498196,622 -5056,CCOC(=O)c1cnc(SCC(C)C)nc1N,0,0.20913498,15192 -5084,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1,0,0.08798889,23248 -5087,COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCC(C(N)=O)CC2)cc1,0,0.2448942,12620 -5088,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1,0,0.24580681,12568 -5096,COc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.23171347,13544 -5106,CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.29536796,9560 -5133,CCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12,0,0.43367627,4495 -5135,COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)N4CCCC4)cc3)n2)c1,0,0.3087093,8885 -5147,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1,0,0.19533554,16267 -5161,CCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1,0,0.4362611,4435 -5179,CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.3919043,5695 -5184,CCOC(=O)C1NC(=O)CC1c1ccccc1,0,0.1268675,21338 -5186,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.27959827,10449 -5202,C=CCNc1nc(Nc2ccc(OC)cc2)nc(OC)n1,0,0.3462533,7305 -5207,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Br,0,0.2825148,10292 -5215,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccccc2)C1,0,0.27445337,10740 -5236,C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.24202062,12806 -5264,CC(C)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.2611503,11556 -5268,Cc1cc(C)n(CC(=O)Nc2ccccc2)n1,0,0.17244685,18048 -5271,O=C(Nc1ccccc1)c1ccncc1,0,0.24073158,12897 -5275,CCCc1nnc(NC(=O)c2cccs2)s1,0,0.24542251,12587 -5284,O=S1(=O)C=CC(Nc2ccccc2)C1,0,0.17726664,17705 -5285,CCN(CC)c1ncnc2ccc(Br)cc12,0,0.523979,2700 -5299,CC1CN(O)C2CCc3c(no[n+]3[O-])C12O,0,0.12691148,21335 -5301,CCCc1noc2c1/C(=N\O)CCC2,0,0.2496647,12290 -5327,Cc1nc2cc(Cl)ccc2n1-c1ccccc1,0,0.47193038,3657 -5328,CCCCNC(=O)c1ccccc1Cl,0,0.27414408,10762 -5331,COc1cccc(-n2cnnn2)c1,0,0.22271723,14214 -5332,CCS(=O)CCSc1nc2ccccc2s1,0,0.29174837,9749 -5346,CC1CN=C(NCc2ccccc2)S1,0,0.17680301,17730 -5358,Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1,0,0.24736768,12444 -5371,CCn1c(SCC(=O)OC)nnc1C1CCCCC1,0,0.11692428,21943 -5418,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12)c1ccccc1,0,0.3339408,7802 -5419,COc1ccc(Cc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.2820701,10311 -5439,CCOC(=O)CNc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.5058372,3025 -5465,Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.2344281,13334 -5473,CCOC(=O)c1cnc(SCCc2ccccc2)nc1N,0,0.39128897,5719 -5474,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1Cl,0,0.5015146,3102 -5484,CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.30844805,8901 -5486,CC1CCN(c2nc3nonc3nc2N2CCC(C)CC2)CC1,0,0.27677423,10613 -5488,CC(C)(C)c1cnnn1-c1ccc(C=O)cc1,0,0.49363342,3255 -5526,Cc1ccc(C(=O)NC2CCSC2=O)cc1,0,0.15640247,19282 -5530,CCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.23174573,13540 -5534,COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC,0,0.771596,389 -5535,Cc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1,0,0.16891752,18347 -5538,CCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C(=O)OC)c1C,0,0.4548024,3996 -5543,Cc1ccc(OCc2n[nH]c(=S)n2C2CCCCC2)cc1,0,0.18970393,16726 -5562,Cc1ccc(NCc2nnc(SCC#N)o2)c(C)c1,0,0.15590736,19319 -5563,C=CCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.21573073,14706 -5575,COCCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O,0,0.23239258,13490 -5595,CCNc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.23032485,13634 -5603,CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.29223344,9725 -5648,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.2223387,14232 -5660,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O,0,0.23426796,13346 -5681,CC1=C(C)CC2C(=O)N(Cc3ccccc3)C(=O)C2C1,0,0.38446745,5929 -5683,CCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)CCl)cc1[N+](=O)[O-],0,0.81202805,253 -5685,CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1,0,0.43390873,4487 -5691,O=C(N/N=C/C=C/c1ccco1)c1cccnc1,0,0.65234375,1145 -5706,COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.48149472,3464 -5709,COC(=O)C1=C(C(=O)OC)C2(OC1c1cccc(F)c1)C(=O)c1ccccc1C2=O,0,0.60457915,1628 -5715,N#C/C(=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(N)=O,0,0.45426056,4007 -5716,CCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.2875568,9987 -5719,Nc1nnc(-c2ccc(Cl)cc2)s1,0,0.21754712,14554 -5722,CCNC(=O)N1CCOCC1,0,0.16314955,18786 -5741,N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)CC1c1ccco1,0,0.5268763,2645 -5745,S=c1[nH]nc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.27734426,10579 -5751,Cc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1,0,0.19491874,16298 -5787,COC(=O)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccn1,0,0.18497327,17096 -5789,Cc1cc(C)nc(N/N=C/c2ccco2)n1,0,0.60831547,1587 -5811,CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.19046329,16666 -5814,COc1ccc2oc(C)c(C(=O)NN)c2c1,0,0.44143832,4324 -5841,COC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2,0,0.38791934,5821 -5878,CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)SC1=S,0,0.35962573,6738 -5884,CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)s1,0,0.17880364,17570 -5927,CCCCCOc1ccc(CSc2ncn[nH]2)cc1,0,0.14998668,19814 -5929,Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1,0,0.47446084,3604 -5932,CCOC(=O)CN1C(=N)N(c2nc(NC(C)C)nc(NC(C)C)n2)CC1=O,0,0.20576149,15449 -5934,COc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc1OC,0,0.24479713,12631 -5952,Cc1cccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.42586085,4687 -5959,CCOc1ccc2nc(NCCCO)[nH]c2c1,0,0.46303582,3829 -5971,CN(C)C(C)(C)C#CCCCCC#CC(C)(C)N(C)C,0,0.25629354,11868 -5979,COC(=O)CSc1nc(C)c2ccc(OC)cc2n1,0,0.20068829,15856 -5993,CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc21,0,0.48581222,3398 -6034,COc1ccccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.14307557,20299 -6044,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N)cc1,0,0.18634681,16985 -6050,Cc1ccc2nc(-c3cccc(N)c3)oc2c1,0,0.5485278,2306 -6066,COc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.44938073,4112 -6072,O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.20122208,15809 -6082,Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.34255302,7455 -6084,COc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc(OC)c1OC,0,0.8731894,110 -6088,CCN(CC)C(=O)CSc1nc2ccccc2o1,0,0.1454523,20117 -6093,CCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OCC,0,0.22086628,14332 -6094,CCOC(=O)c1cnc2ccc(C)cc2c1NCCO,0,0.26529378,11305 -6104,NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCC1,0,0.1410593,20438 -6105,CCCCNC(=O)N(O)C1N(CCCC)C(=O)N(CC(=O)OC)C1(C)C,0,0.13374734,20920 -6123,COc1cccc(C(O)c2nc3ccccc3n2C(C)C)c1,0,0.5469779,2338 -6124,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C)c2)cc1,0,0.245688,12575 -6141,CCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C,0,0.3708484,6367 -6143,O=C(N1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.23024525,13647 -6149,CCC(=O)N1CCCn2c1nc1ccccc12,0,0.15005185,19808 -6198,Cc1ccc(SCC(=O)N2CCc3ccccc32)cc1,0,0.23455857,13323 -6214,CCNc1nc(NCC)nc(N2CC(=O)N(CC(=O)OCC)C2=N)n1,0,0.16867675,18366 -6225,Cc1cccc(NC(=O)CSc2nccn2C)c1,0,0.20011841,15895 -6232,CCOC(=O)c1c(NC(=O)c2ccnn2C)sc(C)c1C,0,0.31927004,8429 -6256,COC(=O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1,0,0.19542344,16257 -6267,CC(C)CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.29388636,9635 -6288,CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2,0,0.3909048,5739 -6319,Cn1c(/C(C#N)=N/O)nc2ccccc21,0,0.36048254,6707 -6339,COc1ccc(Cl)cc1NC(=O)c1ccccc1C,0,0.35183027,7054 -6343,Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c(C)c1,0,0.4380639,4393 -6348,CC(C)(C)NC(=O)CCN1CCOCC1,0,0.16046116,18972 -6349,Cn1c(NN)nc2sc3c(c2c1=O)CCC3,0,0.47455725,3598 -6353,O=C(NCc1ccccc1)c1cc2ccccc2o1,0,0.29542556,9557 -6380,COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC,0,0.34656483,7292 -6381,C=CCc1cccc2cc(C(=O)OCC(=O)c3ccccc3)c(=O)oc12,0,0.3860132,5880 -6393,Cc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1,0,0.39778697,5525 -6425,Clc1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)o2)c1,0,0.22214653,14246 -6448,COc1ccc(C(C#N)N2CCOCC2)cc1,0,0.20313933,15666 -6454,CC1CC2(NC(=O)NC2=O)C(C)CN1C,0,0.20964547,15164 -6469,C=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21,0,0.18483308,17108 -6477,COc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.4398602,4354 -6484,COc1ccc(NC(=O)c2cccs2)cc1,0,0.29953903,9358 -6488,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)o1,0,0.17609134,17790 -6500,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(F)c(Cl)c3)n2)o1,0,0.17609134,17791 -6520,CCNc1nc(NCC)nc(OCCOC(C)=O)n1,0,0.20674233,15371 -6531,CCOC(=O)c1c(N)sc(C(=O)N2CCCCC2)c1C,0,0.24230587,12782 -6539,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.1569725,19245 -6561,Nc1nnc(COc2ccccc2)s1,0,0.2155718,14717 -6575,CC(C)(C)C(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)C(C)(C)C)c3)o2)c1,0,0.34871045,7185 -6578,CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.2858108,10080 -6589,CCOn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.28894222,9895 -6603,CCOC(=O)C1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1,0,0.21061333,15102 -6624,COc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.21521239,14746 -6641,Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCCC1,0,0.14857063,19902 -6648,Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.1319837,21026 -6653,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)C)cc2)s1,0,0.25912207,11689 -6667,Cc1ccc(NC(=O)C(Cc2cccs2)/C(N)=N/O)cc1,0,0.19204944,16525 -6674,CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C,0,0.12743795,21302 -6682,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC(C)C2)c1,0,0.10754912,22443 -6685,CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.33315587,7840 -6688,CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1,0,0.600444,1677 -6690,CCN(CC)CCNC1=CC(=O)OC12CCCCC2,0,0.30967027,8836 -6692,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1,0,0.21853818,14496 -6701,Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.12654433,21359 -6712,CCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12,0,0.18689594,16938 -6717,CCCn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18027791,17461 -6730,CCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC,0,0.24559708,12579 -6750,CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccc(C)cc5)o4)nnc3c2c1,0,0.44730446,4164 -6757,COCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.19478603,16308 -6761,CCOc1nc(NC2CCCCC2)nc(NC(C)(C)C)n1,0,0.21717033,14593 -6773,CCOC(=O)CON1C(=O)c2ccccc2C1=O,0,0.13982722,20531 -6796,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCO,0,0.6589953,1090 -6801,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.29015648,9831 -6806,COC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.273818,10777 -6813,COc1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1,0,0.17908879,17548 -6825,Fc1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1,0,0.15531555,19368 -6848,CCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2,0,0.24163693,12828 -6849,Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)c1,0,0.14556395,20107 -6875,COn1c(=O)c(=O)n(OC)c2ccccc21,0,0.32492918,8185 -6876,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,0,0.44184977,4307 -6880,ON1C2CCCCC2N(O)C1c1ccccc1C(F)(F)F,0,0.44946182,4110 -6899,CCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.26974863,11040 -6941,CCCn1nnc(NC(=O)c2cccc(Cl)c2)n1,0,0.32506654,8178 -6942,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1,0,0.23317488,13445 -6983,Cc1cc(C)c(C)c(OCC(=O)N2CCOCC2)c1,0,0.12586652,21414 -6986,Cc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)c(C)c1,0,0.2774649,10571 -6995,Cc1ccc(SC(C)C(=O)NCc2cccnc2)cc1,0,0.21768816,14550 -7008,CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.45029667,4093 -7038,Cc1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.24116577,12876 -7044,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2,0,0.1499529,19815 -7045,Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.15116598,19707 -7061,COc1ccccc1OCCSc1nnnn1C1CCCCC1,0,0.17638716,17767 -7063,COCCN(C(=O)CC(C)(C)C)c1nnc(-c2cccnc2)s1,0,0.07684502,23575 -7076,Cc1ccc(Cl)cc1NC(=O)CC1NCCNC1=O,0,0.20911479,15194 -7096,Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1C,0,0.15502174,19386 -7100,CC(C)n1c(-c2cccs2)nc2ccccc21,0,0.35941413,6752 -7128,Cc1cccc(C)c1OCc1n[nH]c(=S)o1,0,0.2089917,15201 -7150,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2)n(C)c1=O,0,0.09293464,23066 -7186,CCC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.348746,7182 -7194,C=C(C)c1nc2cc(OC)c(OC)cc2c(=O)o1,0,0.5703208,2036 -7195,Cc1ccnc(NC2OC(=O)c3ccccc32)c1,0,0.56142306,2131 -7206,CNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.1727098,18029 -7217,Cc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1C,0,0.21339408,14894 -7244,Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1,0,0.2413028,12867 -7249,CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.2719485,10896 -7252,CCN(CC)CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.40380317,5315 -7273,Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)c1,0,0.13318895,20950 -7282,CCn1nnnc1SCC(=O)NC1CCCC1,0,0.13041504,21120 -7293,COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1,0,0.33354655,7817 -7303,CCOC(=O)CN1C(=O)C(=O)c2cc(C)ccc21,0,0.5819273,1901 -7328,Cc1c(NC(=O)N(C)C)c(=O)n(-c2ccccc2)n1C,0,0.13697866,20721 -7347,CCCn1nnc(NC(=O)c2ccc(F)cc2)n1,0,0.23299421,13458 -7354,O=C1CN=C(Nc2ccccc2Cl)N1c1ccccc1,0,0.38449284,5927 -7373,CC1CCc2c(nc3ncnn3c2Nc2ccc(OC(F)(F)F)cc2)C1,0,0.5516099,2267 -7374,CCCOc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1,0,0.22765936,13834 -7387,CCN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1,0,0.41570657,4971 -7392,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1,0,0.2805438,10382 -7397,CN(C)C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.14162613,20384 -7399,COc1ccc(Cl)cc1Nc1nc(C)cc(C)c1C(N)=O,0,0.6652678,1038 -7407,COc1ccc2nc(-c3cccc(N)c3)[nH]c2c1,0,0.6482482,1185 -7417,CCC(C)(C)n1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.13305336,20955 -7431,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1,0,0.37903053,6113 -7443,CCCCNC(=O)CC1SC(=NCC)N(CC)C1=O,0,0.084057115,23373 -7450,CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.31571954,8571 -7452,CCCCCCNc1nc(NCc2ccco2)nc(OCC)n1,0,0.45861706,3919 -7504,CN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.14152177,20394 -7533,COc1cccc(NC(=O)Nc2ccc3c(c2)nnn3C)c1,0,0.2872256,10008 -7553,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)cc1,0,0.3338154,7808 -7564,Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccccc3F)CC2)cc1,0,0.31528085,8590 -7578,Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.18711707,16920 -7580,Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.31392854,8647 -7596,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1,0,0.35094914,7086 -7599,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.33283606,7855 -7619,Cc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1,0,0.2154223,14728 -7630,Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.14986391,19819 -7635,CCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.19313374,16438 -7650,Cc1cc(C)c2c(C)nn(-c3ccccc3)c2n1,0,0.50057614,3120 -7671,CC1=C(C(N)=O)C(c2sccc2C)n2nnnc2N1,0,0.34676766,7283 -7675,N#Cc1c(NC(=O)c2ccccc2)sc2c1CCC2,1,0.4909635,3309 -7677,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Cl)c(OCC(N)=O)c(OC)c1,0,0.3488543,7177 -7705,O=C(Nc1ccncc1)c1ccc(F)cc1,0,0.21232456,14988 -7713,Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)s1,0,0.60061663,1672 -7719,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.38121238,6034 -7721,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C,0,0.6867272,877 -7722,CC(Oc1ccccc1Cl)c1nnc(N)s1,0,0.26084384,11580 -7742,Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1,0,0.1763282,17772 -7757,COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.5118476,2916 -7763,CCCCn1nnnc1SCC(=O)N(CC)CC,0,0.07841572,23532 -7765,COCCn1nnnc1C(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.24266583,12753 -7799,CN(C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.17601287,17797 -7802,COc1ccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)cc1OC,0,0.28560692,10095 -7819,O=C(Nc1cccnc1)c1ccc(F)cc1,0,0.1793553,17521 -7827,CC(CCc1ccccc1)NC(=O)c1ccco1,0,0.2543306,11995 -7830,CC(=O)c1cc(F)c(N2CCCCCC2)cc1C,0,0.25026032,12253 -7836,NNC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3,0,0.34431177,7380 -7850,Cc1cccc2c1N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2,0,0.5315999,2552 -7855,Cc1cc(C)c(OCC(=O)N/N=C/c2ccco2)c(C)c1,0,0.33071184,7935 -7878,CC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C,0,0.38468716,5918 -7897,COCCSc1ccccc1C(=O)Nc1cccnc1,0,0.135235,20844 -7915,Nc1cccc(-c2nc3ccccc3s2)c1,0,0.56137013,2132 -7917,COCCNC(=O)c1ccc2snnc2c1,0,0.20562142,15459 -7918,COC(=O)C(=O)Nc1nnc(COc2ccccc2)s1,0,0.2785607,10501 -7926,CC(C)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1,1,0.3009033,9276 -7928,CC(C)CC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.2662874,11251 -7931,CC(C)NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.27168587,10909 -7933,Cc1ccnc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.18214618,17338 -7969,CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.12525576,21450 -7979,COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1C(C(=O)OC)CC2,0,0.18857422,16812 -7987,O=C(c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1,0,0.1911248,16611 -8005,CCC(=O)Nc1nnc(SCCOC)s1,0,0.24031179,12925 -8017,CC(=O)Nc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1cccs1,0,0.49731216,3177 -8036,Cc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12,0,0.19736895,16114 -8079,COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1,0,0.35434502,6950 -8083,COCCN(C(=O)C(C)C)c1nnc(-c2ccc(C)cc2)s1,0,0.13897067,20576 -8103,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C(C)C,0,0.1121451,22213 -8120,CCN(CC)c1ccc(C=Nc2ccc(C)cc2)c(O)c1,0,0.90897596,55 -8131,CC(C)CNC(=S)NNC(=O)c1ccco1,0,0.32701045,8100 -8142,O=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S,0,0.34248918,7458 -8147,O=c1ccc(Cl)cn1Cc1ccccc1F,0,0.24076426,12894 -8168,CCN(CC)c1ccc(C=Nc2ccccc2)c(O)c1,0,0.89604694,69 -8172,Cc1ccc(OCCNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1C,0,0.08690398,23288 -8180,COc1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.47579283,3569 -8190,CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccc(OC)cc3)c12,0,0.5814516,1904 -8198,COc1ccc(C=C(C(C)=O)C(C)=O)cc1OC,0,0.3014704,9256 -8199,COc1ccc(S(=O)(=O)N2c3cc(Cl)ccc3Oc3nc4ccccc4nc32)cc1,1,0.8153773,246 -8204,Cc1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1,0,0.24150343,12844 -8221,CCc1ccc(C(C)NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.16603471,18565 -8226,O=C(O)/C(=C1\OC(=O)c2ccccc21)c1ccccc1,0,0.29719427,9459 -8272,Cc1cc(C)c(C#N)c(SCc2[nH]nc3c2C(c2ccc(F)cc2)C(C#N)=C(N)O3)n1,0,0.4642765,3797 -8277,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,0,0.083937526,23377 -8288,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)nc(OC)n1,0,0.2774502,10572 -8294,CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)C1CCCCC1,0,0.20770882,15290 -8295,Cc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.17905785,17551 -8305,Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21,1,0.47546026,3581 -8307,Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccncc2)cc1,0,0.15070826,19751 -8313,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.29266062,9704 -8314,CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1,0,0.30967593,8834 -8317,CCN(CC)S(=O)(=O)c1cc(F)ccc1OC,0,0.18439904,17149 -8318,Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.13972658,20540 -8346,CCCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,0,0.34238657,7465 -8362,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1,0,0.43690538,4421 -8413,Cc1nn(C(C)c2n[nH]c(=S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.11585185,22008 -8414,Cc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1,0,0.13069974,21108 -8431,O=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1,0,0.6757027,958 -8436,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1,0,0.23517957,13264 -8443,CC1CCCC(NC(=O)Cc2ccc(Br)cc2)C1C,0,0.1693117,18313 -8452,Cc1c(/C=N/O)c2ccccc2n1C,0,0.6660325,1030 -8465,Cc1cc2c(n1-c1ccc(C(N)=O)cc1)CC(C)(C)CC2=O,0,0.2499842,12268 -8476,Cc1cc(C)cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1,0,0.52428156,2692 -8480,Cc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1,0,0.2559163,11886 -8499,Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1,1,0.9112363,53 -8500,CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.43224505,4533 -8502,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1NCc1ccccc1,0,0.40589502,5254 -8525,COC(=O)c1cccc(NC(=O)c2cnoc2C)c1,0,0.15788673,19174 -8528,CC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2,0,0.2553882,11921 -8550,CN=Cc1nc(-c2ccccc2)oc1O,0,0.48320305,3439 -8556,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.20446591,15558 -8565,CCNC(=S)NNC(=O)c1csc(CC)c1,0,0.24170785,12824 -8575,CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.22790231,13817 -8595,CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1O,0,0.42301318,4752 -8630,C=CCOc1c(CNc2ccc(S(N)(=O)=O)cc2)cccc1OC,0,0.40055963,5423 -8680,COCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.32833531,8044 -8683,CC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.13444732,20883 -8691,O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccccc2)cc1,0,0.26306123,11444 -8692,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.3983523,5508 -8708,Cn1nccc1C(=O)N1CCc2ccccc21,0,0.2501281,12260 -8718,Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.45520586,3990 -8723,CCCC(=O)N(CCN(C(=O)CCC)c1ccccc1)c1ccccc1,0,0.22077924,14342 -8757,COc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,0,0.3444138,7375 -8759,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.35613802,6881 -8766,CCCNS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.19143943,16586 -8781,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(Cl)c1)CCCC3,0,0.3645926,6560 -8784,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc(F)cc1,0,0.19767998,16090 -8797,CCCCOc1c(Br)cc(/C=N/O)cc1OCC,0,0.5405019,2420 -8799,Cc1cc(C)n(C(=O)Cn2nc(C(F)F)cc2C)n1,0,0.23805936,13069 -8835,COc1ccccc1OCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.24142392,12856 -8836,CCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.19512855,16281 -8839,O=C(CCN1C(=O)CSC1=O)Nc1ccc(Br)cc1,0,0.12659122,21355 -8851,Cc1ccccc1NC(=O)CCN1C(=O)CSC1=O,0,0.107556514,22441 -8881,CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.18099718,17417 -8895,Cc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.42909086,4613 -8903,Cc1ccc(NC(=S)NCC2CCCO2)cc1C,0,0.23118292,13580 -8907,COC(=O)c1cccnc1SCc1ccccc1,0,0.14182454,20373 -8908,CCCOC(=O)Nc1cccc(C(C)=O)c1,0,0.15296325,19575 -8985,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.32609293,8134 -8991,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)c1C(=O)OCC,0,0.4410256,4333 -8998,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.3634115,6598 -9011,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1,0,0.4650326,3783 -9030,COc1ccc2c(c1OC)CCC2=O,0,0.45871502,3917 -9100,O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.46193483,3852 -9122,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1,0,0.19248386,16498 -9166,COc1cccc2oc(-c3ccco3)cc(=O)c12,0,0.536207,2487 -9211,O=c1cc[nH]c2ccc(Cl)cc12,0,0.40755126,5203 -9290,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NCCc1ccc(OC)c(OC)c1)C2=O,0,0.38368002,5954 -9324,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0,0.16288802,18807 -9346,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.18252137,17306 -9466,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1,0,0.29570642,9537 -9477,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccc(Cl)c1,0,0.62888324,1384 -9487,NC(=O)N1OCC2COc3ccc4ccccc4c3C21,0,0.277355,10577 -9505,CCc1nc2ccccc2c2nc3ccccc3n12,0,0.78024995,361 -9524,CCOC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.4097077,5148 -9525,COc1ccc(Cc2nc(C(=O)Nc3ccccc3)cs2)cc1,0,0.41118136,5096 -9555,CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.2528088,12086 -9568,O=C1c2ccsc2SCCN1Cc1ccccc1Cl,0,0.21384744,14868 -9569,CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C,0,0.13976839,20539 -9571,Cc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1,0,0.5730975,2006 -9577,CNC(=O)c1ccc(-c2ccc(F)cc2)s1,0,0.37509507,6245 -9603,COc1ccc(Nc2nc(N(C)C)oc(=O)c2C#N)cc1,0,0.5799868,1922 -9606,CCN(CC)C(=O)c1c(C)nc2ccccn12,0,0.21148948,15038 -9613,CC(C)NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1,0,0.41429076,5008 -9619,COc1ccc(CCNC(=O)c2cc(CC(C)C)on2)cc1OC,0,0.36646262,6491 -9629,CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S,0,0.3442988,7382 -9639,O=c1oc(-c2ccc(Br)o2)nc2ccccc12,0,0.4845692,3415 -9654,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Br)cc1)N1C(=O)CCCC1=O,0,0.18130304,17399 -9656,CC(C)CN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O,0,0.24486154,12626 -9657,COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c(F)c1F,0,0.35975593,6734 -9660,CCOC(=O)C(CC)(CC)/C(C)=N/NC(=O)CC#N,0,0.25517568,11939 -9680,COC(=O)CSc1nc(-c2ccc(C)cc2)c2c(c1C#N)CCCC2,0,0.4249716,4707 -9708,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CS(=O)(=O)C2,0,0.26522714,11314 -9720,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(C(F)(F)F)c1,0,0.2987501,9392 -9730,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(Cl)cc1,0,0.396625,5563 -9752,COC(=O)CC(NC(=O)c1ccco1)c1ccc(C(C)C)cc1,0,0.14332183,20285 -9764,COc1ccnc(N=CNOCc2ccc(F)cc2Cl)c1C#N,0,0.37811577,6138 -9767,CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1,0,0.23951723,12968 -9776,Cc1cc(Cl)ccc1NC(=O)Nc1c(C)n(-c2ccccc2)c(=O)n1C,0,0.3417162,7500 -9799,Brc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1,0,0.598507,1704 -9830,CC(=O)c1cnc2ncnn2c1C,0,0.22343062,14161 -9833,CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.45330247,4036 -9841,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3cccc(C)c3)c12,0,0.3195125,8417 -9845,Cc1ccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.4216693,4786 -9870,COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.4036149,5331 -9874,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)cc(Cl)c1,0,0.5892115,1807 -9875,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0,0.38325432,5972 -9882,COC(=O)CSc1cnc2ccccc2n1,0,0.10080086,22748 -9884,[O-]C1=N/[N+](=C/c2ccccc2Cl)CC1,0,0.3575849,6825 -9897,CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F,0,0.4288079,4621 -9904,Cc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1659802,18569 -9908,CC(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1,0,0.22082822,14336 -9920,Cc1onc(-c2ccccc2)c1-c1nc2ccccc2c(=O)o1,0,0.6243508,1429 -9924,O=C(Nc1cccc(F)c1)N1CC=C(c2ccc(Cl)cc2)CC1,0,0.35444105,6946 -9925,CSc1nsc(/C=C/Nc2cccc(Cl)c2)c1C#N,0,0.7315599,578 -9968,COC(CNc1cc(=O)oc2ccccc12)OC,0,0.16735528,18485 -9973,CNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.5895378,1803 -9978,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccccc1,0,0.28664395,10034 -9992,CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.556548,2190 -9996,C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Br)cc1,0,0.3644824,6566 -10004,CNC(=O)c1cc(Nc2nnc(C)c3ccccc23)ccc1OC,0,0.45322984,4040 -10013,NNC(=O)CSc1cccc2cccnc12,0,0.6786153,940 -10016,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1,0,0.778806,367 -10030,CC(C)c1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.45465893,4000 -10031,N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2,1,0.58695465,1836 -10041,Cc1cccc(N=C(NO)c2nonc2N)c1,0,0.32074216,8370 -10062,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.17330468,17982 -10069,CC(C)(C)c1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1,1,0.9433364,26 -10082,COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)cc1,0,0.79485923,307 -10085,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cccc(C)n1)C(F)(F)F,0,0.2844467,10182 -10088,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.6505479,1162 -10105,CCCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2,0,0.3429153,7438 -10119,COC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(Cl)cc21,0,0.5029816,3083 -10122,CCC(C)(C#CCN1CCCCC1)OCCC#N,1,0.16961366,18283 -10132,CCOC(=O)C1=NNC2C(=O)N(C3CCCCC3)C(=O)C12,0,0.14101511,20441 -10133,Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1,0,0.51915866,2795 -10154,N#CC1=C(Nc2ccccc2)SC=C(c2ccc(Cl)c(Cl)c2)N=C1N1CCOCC1,0,0.7557454,468 -10196,CC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1,0,0.22316647,14183 -10201,CC(C)(C)c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.6760651,956 -10209,O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1,1,0.41919088,4873 -10227,Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1,0,0.5169051,2824 -10234,O=C(NC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.22916083,13727 -10240,Clc1cccc(Cl)c1Cn1cc(Br)cn1,0,0.30551526,9056 -10254,CC(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1,0,0.16369364,18743 -10270,COc1ccccc1Oc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O,0,0.6461081,1211 -10310,COc1cc2cc(Br)cc(Br)c2nc1C,0,0.46585634,3766 -10311,O=C1Nc2ncccc2OC1CCO,0,0.26507437,11328 -10324,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc(Cl)cc1,0,0.4746364,3597 -10329,C=CCOC(=O)Nc1snnc1C,0,0.19307898,16443 -10347,N#C/C(=C/Nc1ccccc1)c1ccsc1,0,0.51728153,2818 -10364,Cc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1,0,0.48560944,3402 -10389,Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1,0,0.6035032,1638 -10395,CC1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC(C)O1,0,0.19408865,16358 -10406,Cc1cc(=O)[nH]c2ccc(Cl)cc12,0,0.45572656,3980 -10411,CC(C)(C)c1ccc(O)c(/C=N\O)c1,0,0.62642366,1408 -10425,O=C(Oc1cc(-c2ccccc2)no1)c1cccc(C(F)(F)F)c1,0,0.45326638,4038 -10456,CC(=O)O/N=C(/C)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.18453446,17130 -10503,O=C(Nc1cccn2ncnc12)C(Cl)Cl,0,0.3329355,7849 -10515,Clc1ccc(-c2n[nH]c3c2CCC3)cc1Cl,0,0.5520815,2257 -10540,CCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,1,0.85617286,131 -10542,Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1,1,0.9390373,31 -10544,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1,1,0.951548,19 -10546,CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.83060074,203 -10573,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.1860624,17007 -10597,O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(F)cc1,0,0.5914647,1780 -10600,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.28996423,9841 -10604,O=C(O)Cc1ccc(C(=O)c2ccccc2F)s1,0,0.15821172,19139 -10607,Cc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1,0,0.2836141,10224 -10648,CCOC(=O)CNC(=O)c1ccc(C)cc1,0,0.17789122,17647 -10649,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1Cl,0,0.6534713,1137 -10653,CCN(CC)c1nc(C)c(C(C)=O)cc1C#N,0,0.3494498,7153 -10669,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccco1,0,0.37878582,6124 -10670,CCOC(=O)N1CCN(Cc2nc(-c3cccc(C)c3)no2)CC1,0,0.089671485,23193 -10702,CC1=CC(C)C2C(=O)N(O)C(=O)C2C1,0,0.29555923,9549 -10707,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C,0,0.2880795,9947 -10727,CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N,0,0.27202412,10891 -10738,CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21,0,0.70696646,730 -10741,O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc(O)c(-c3ccccc3)cc2o1,0,0.698559,783 -10752,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccc(OC)cc3)c(=O)[nH]c2=O)cc1,0,0.5122757,2909 -10781,CC(C)(C)C(=O)N(CCN(C(=O)C(C)(C)C)c1ccccc1)c1ccccc1,0,0.26686656,11217 -10783,CCC(=O)N1CCn2c1nc1ccccc12,0,0.14225973,20345 -10811,CCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2,0,0.5584809,2165 -10835,CCOP(=O)(Cc1cc(C#N)oc1C)OCC,0,0.34549725,7329 -10871,O=c1cc(O)c(-c2cccc(Cl)c2)c(Cl)[nH]1,0,0.49418938,3238 -10875,CC(=O)Nc1ccc(Oc2ncccn2)c(Cl)c1,0,0.31879655,8451 -10878,O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1,0,0.48895833,3344 -10901,Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)OCO4)cc2n1,0,0.41445202,5003 -10902,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCC(C(=O)OCC)CC1,0,0.19980414,15917 -10903,COc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.18995269,16707 -10917,CCCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OCC,0,0.29176193,9748 -10928,CC(C)OC(=O)C(C)Oc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.20240943,15722 -10932,Cc1cc(C(=O)CSc2ccc(Cl)cc2)cc(C)c1OC(=S)N(C)C,0,0.47314915,3630 -10934,COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1,0,0.5804836,1918 -10939,Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)no1,0,0.6833302,899 -10957,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncc(Br)cc1Br,0,0.3832628,5971 -10960,Cc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.5789078,1938 -10966,CCC(C)[C@H](NC(=O)NC(C)C)C(=O)O,0,0.19277248,16469 -10971,Cc1ccc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1,0,0.4669248,3751 -10973,COc1ccc(-n2nccc2-c2nn(-c3cccc(OC)c3)c(=O)n(C)c2=O)cc1,0,0.42016065,4834 -10984,O=C(CC1NCCNC1=O)Nc1ccc(Cl)c(Cl)c1,0,0.23470336,13303 -10988,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1ccccc1Cl,0,0.23359865,13408 -10998,Cc1cc(C)c(C)c(OCC(=O)N2CCCCCC2)c1,0,0.15238187,19622 -11048,Cc1cc(N)n2nc(-c3ccc(C(C)(C)C)cc3)cc2n1,0,0.5154551,2844 -11062,COc1cc(S(=O)(=O)N(C)C)ccc1Br,0,0.26931792,11071 -11063,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1Cl,0,0.2164471,14644 -11078,COc1ccccc1C(=O)Oc1ccc(C(C)C)cc1,0,0.3466501,7289 -11081,Cc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C,0,0.39240852,5674 -11082,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC,1,0.96137494,12 -11083,COc1ccc(-c2csc(N)n2)cc1,0,0.4185269,4884 -11139,Cn1cnc([N+](=O)[O-])c1NC(C)(C)C,0,0.37804246,6139 -11142,COCc1cc(C)nc(N2CCNCC2)c1C#N,0,0.39508763,5600 -11143,Cn1c(NCCCO)nc2ccccc21,0,0.2281734,13795 -11162,N/C(=N\OS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccncc1,0,0.21615756,14668 -11177,COc1cc(S(=O)(=O)NCC2CCCO2)ccc1Br,0,0.18150571,17379 -11182,COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1,0,0.100508384,22762 -11183,CNC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.20256937,15704 -11193,Fc1ccccc1N1CCN(CC2CC3C=CC2C3)CC1,0,0.17786011,17651 -11241,COc1cccc(NC(=O)Cc2ccc(C)cc2)c1,0,0.31241673,8714 -11248,Cc1cccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1C,0,0.16409689,18721 -11257,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2)c1,0,0.4448715,4225 -11263,COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1,0,0.6175711,1489 -11280,CCCCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.24902429,12338 -11286,COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(F)c2)cc1Br,0,0.41967776,4849 -11288,Cc1nc(NC(=O)CCc2ccccc2)ccc1Br,0,0.33227798,7871 -11302,C=CCN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O,0,0.3600422,6725 -11304,COC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.10905133,22358 -11306,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)NC(=O)c2ccc(Cl)cc2Cl)n1C,0,0.19506235,16286 -11315,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Br)o1,0,0.38253978,5998 -11335,CCCCCCCC(=O)N/N=C/c1cccnc1,0,0.27143183,10924 -11341,CCOC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C,0,0.36714998,6471 -11355,Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1,0,0.7980048,294 -11370,Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.13556899,20819 -11398,Cc1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.23891142,13003 -11401,O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1,0,0.7573416,459 -11402,[O-]/[N+](=C/c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.6488879,1178 -11436,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.20557193,15465 -11458,CCc1nnc(NC(=O)c2cccnc2)s1,0,0.25566062,11903 -11498,CC(C)Cc1ccc(C(C)C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.28780136,9970 -11504,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccccc4)cc3N)cc2c1C,0,0.59008384,1793 -11539,COc1ccc(C(=O)CCC(=O)O)c(C)c1,0,0.10282033,22668 -11541,CCCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1,0,0.2846022,10163 -11558,CCOc1cc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)ccc1O,0,0.84566146,156 -11564,CCOC(=O)c1cc2c(nc1N)CC(C)(CC)OC2,0,0.23759829,13099 -11566,CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CC(C)(C)OC2,0,0.47152463,3671 -11580,COc1ccc(NC(=O)C(F)(F)F)cc1OC,0,0.2478821,12407 -11591,CCCCNc1cc(C)nc(N2CCOCC2)n1,0,0.26138377,11547 -11605,CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(OC)c(OC)c1,0,0.28780797,9968 -11620,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1,0,0.07685079,23574 -11622,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1,0,0.3475824,7241 -11651,CC(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.22862495,13761 -11657,Cc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)c1,0,0.26103622,11567 -11661,COc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1,0,0.4289556,4616 -11714,Cc1ccc(N)c(C(=O)c2ccccc2)c1,0,0.4148626,4993 -11721,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.28171885,10327 -11723,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.2866257,10036 -11746,C=CCNc1oc(-c2cccs2)nc1C#N,0,0.31046298,8805 -11750,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2)CC1,0,0.19512425,16283 -11761,CCOC(=O)C1CCN(Cc2ccc(F)c(F)c2)CC1,0,0.113917604,22121 -11772,CSc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.3456792,7324 -11777,Cc1ccc(CN(c2ccc(C(=O)NCc3ccccn3)cc2)S(C)(=O)=O)cc1,0,0.24203193,12804 -11783,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.16732015,18488 -11834,COC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.3225295,8297 -11849,COc1ccccc1CNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.13690214,20726 -11896,Cc1ccc(Cl)c(OCC(=O)NCc2ccco2)c1,0,0.30482897,9086 -11903,Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2cccs2)cc1,0,0.2956935,9539 -11905,CC(C)CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cc1,0,0.2696585,11046 -11911,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C,0,0.3420192,7487 -11921,C=CCN1C(=O)C(Cc2ccc(OCC)cc2)S/C1=N\N=C\c1cccs1,0,0.49310595,3272 -11931,Clc1ccccc1CSc1nc2ccncc2[nH]1,0,0.19203272,16529 -11932,O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccnc1,0,0.40326294,5342 -11938,COc1ccc(C2CC(=O)C=C(O)C2)cc1,0,0.4319093,4540 -11956,CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1,0,0.3940091,5628 -11969,Cc1sc(-c2ccncc2)nc1OC(=O)c1cc(Cl)cc(Cl)c1,0,0.6610126,1070 -11974,NC(=S)NNc1cc(Cl)cc(Cl)c1,0,0.35794953,6811 -11983,Fc1ccc(Nc2nc(Oc3ccccc3F)nc(N3CCCC3)n2)cc1,0,0.52358896,2707 -11988,COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,0,0.42083198,4809 -12012,CCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.46142498,3860 -12014,CC(=O)c1cccc(NC(=O)c2onc(C)c2Cl)c1,0,0.23628679,13181 -12022,Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2C)c1,0,0.3101097,8822 -12029,CCOC(=O)c1cccnc1SCC(=O)NCc1ccccc1,0,0.10940302,22339 -12062,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.52681524,2649 -12103,CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N,0,0.366109,6506 -12128,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1,0,0.34254983,7456 -12132,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)cc1)c1ccco1,0,0.25869158,11706 -12155,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.29461467,9598 -12161,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCc1cccnc1,0,0.12730397,21310 -12196,Cc1cccc(C)c1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O,0,0.6956785,804 -12221,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1,0,0.20153102,15785 -12227,NC(=O)c1cccn1Cc1cccc(Cl)c1,0,0.30577084,9039 -12245,CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.25174916,12144 -12251,CCCCCc1ccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.28384066,10212 -12252,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1,0,0.59908456,1693 -12258,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1,0,0.16855755,18372 -12265,CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.10580965,22534 -12279,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16830522,18397 -12289,COc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,0,0.5815008,1903 -12298,Cc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)nc1,0,0.21702513,14605 -12319,CCCCS(=O)CC(O)COCC,0,0.28648704,10047 -12320,CC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.20711802,15341 -12336,CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19627887,16200 -12338,O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1cccs1,0,0.107080415,22465 -12365,COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1,0,0.26234183,11489 -12377,Cc1ccnc(NS(=O)(=O)Cc2ccccc2)c1,0,0.20335694,15649 -12392,COC(=O)c1ccc(-n2nnnc2SC)cc1,0,0.23548287,13243 -12393,N/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.25702515,11825 -12401,CC(=O)NCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.1373723,20692 -12406,Cc1ccc(CC2S/C(=C(/C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1,0,0.16231887,18844 -12409,N#CC1(Nc2ccccc2)C(=O)Nc2ccccc21,0,0.30719793,8962 -12410,CCCN=C(C)C1=C(O)c2ccccc2C1=O,0,0.5270325,2643 -12413,O=C(c1ccc(Cl)c(F)c1F)N1CCOCC1,0,0.13572548,20809 -12441,Cc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1,0,0.65724117,1101 -12464,CCOc1ccc2nc(SCC(=O)c3ccccc3)sc2c1,0,0.38659588,5866 -12493,CCCC(=O)c1ccc2c(c1)OCCO2,0,0.22176461,14269 -12503,CC(=O)Nc1ccc(N2CCCC2)cc1,0,0.23467168,13307 -12506,NNC(=O)COc1ncn(-c2ccccc2)n1,0,0.19898067,15978 -12507,CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c(=O)c2S1,0,0.1399403,20522 -12516,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.15138373,19695 -12533,CCCN(CCC)Cc1cc2ccccc2c2c1COC2,0,0.5780894,1948 -12536,Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c(C)c1,0,0.32986817,7967 -12545,Cc1ccccc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.29769224,9438 -12548,COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.36287022,6625 -12569,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1,0,0.57793224,1952 -12581,CCOc1ccc(C)cc1-n1nc2ccccc2n1,0,0.6326155,1345 -12586,Clc1ccc(OCCCCSc2ncccn2)cc1,0,0.22542183,14004 -12588,CCSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.2553727,11922 -12593,CC(C)C(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.31369987,8661 -12606,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,0,0.17603394,17794 -12664,CCCCNC(=O)c1cn(-c2ccc(OCC)cc2)c(=O)c2cc(OC)c(OC)cc12,0,0.46506178,3782 -12683,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.30033427,9312 -12688,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.27005225,11013 -12708,CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1,0,0.1763096,17773 -12709,Cc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1,0,0.49623156,3200 -12712,COc1ccc(C)cc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O,0,0.12477786,21480 -12720,CCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl,0,0.6863905,880 -12727,O=C1CSC(c2cccc(F)c2)N1c1ccc(O)cc1,0,0.33170184,7894 -12733,CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.24317741,12723 -12742,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2c(C)cccc2C)CC1,0,0.21285479,14929 -12767,C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Cl)cc1Cl,0,0.38863868,5796 -12776,COC(=O)c1cn(NC(=O)c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.35384482,6981 -12801,Cc1ccc(C(C)C)c(OCC(=O)c2c(O)c3ccccc3oc2=O)c1,0,0.5359379,2495 -12836,COc1cc2c(cc1OC)C(CC#N)=NC(C)(C)C2,0,0.44900188,4124 -12848,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1,0,0.1427503,20318 -12860,Cc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.15098915,19723 -12868,CCCCCCCCCS(=O)(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.18463413,17122 -12962,Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1,0,0.6342996,1330 -12963,Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(Cl)c(Cl)c1)CS2,0,0.61766684,1488 -12980,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,0,0.20396732,15601 -12993,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OCC,0,0.123573035,21561 -13010,CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.30159834,9250 -13014,CCN(CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.3045681,9106 -13016,O=c1nc2ccccc2c(NS(=O)(=O)c2ccccc2)n1-c1ccccc1,0,0.39251783,5669 -13040,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCC2(CC1)OCCO2,1,0.34853885,7191 -13064,COC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.43488166,4468 -13065,Cn1nc(-c2ccccc2)c(COC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1,0,0.45344552,4033 -13075,O=C(c1ccco1)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.40812033,5187 -13076,Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2,1,0.75152624,487 -13100,CCc1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.18123047,17404 -13103,O=C(O)c1ccc(NC(CSCc2cccc(F)c2)C(=O)O)c([N+](=O)[O-])c1,0,0.0720964,23667 -13106,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)cc1,0,0.17696586,17722 -13117,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.18836074,16833 -13126,CN(C)CCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,0,0.10615305,22515 -13129,Cc1cc(NC(=O)CSCc2nc(-c3cccc(F)c3)oc2C)no1,0,0.09429847,23010 -13133,Cc1ccc(S(=O)(=O)/N=c2\sccn2C)cc1,0,0.36368316,6589 -13138,Cc1ccc(C(=O)c2ccccc2C(=O)O)s1,0,0.15588443,19322 -13185,Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1,0,0.3588213,6768 -13204,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1cccs1,0,0.15476836,19410 -13235,N/C(COc1ccc(F)cc1)=N\NC(=O)c1cccnc1Oc1ccccc1,0,0.46666303,3754 -13236,COc1ccc(-c2nc3ccccc3n2OC(=O)N(C)C)cc1,0,0.5110116,2926 -13258,Cc1noc(C(=O)NCc2ccccc2)c1Cl,0,0.23055157,13618 -13266,Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCN(c3ccccc3)CC2)cc1,0,0.20913978,15191 -13271,O=c1[nH]c2c(s1)C(c1ccc(O)cc1)C1C3CCC(C3)C1S2,0,0.47073886,3680 -13276,COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.36970282,6399 -13301,CCc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.344943,7353 -13315,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C,0,0.55359083,2228 -13355,CCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.17372754,17953 -13360,C=CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21,0,0.20529892,15485 -13363,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)O,0,0.08544539,23335 -13369,Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1,0,0.31078643,8787 -13387,CC(/C=C/c1cccs1)=C\C(=O)O,0,0.51961046,2783 -13399,Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1,0,0.5961292,1731 -13401,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(C)C(=O)O)cc1,0,0.17852502,17591 -13402,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.27617633,10647 -13406,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16983405,18263 -13425,CC12CCC(C(=O)NCc3ccc(Cl)cc3)(OC1=O)C2(C)C,0,0.22540946,14008 -13433,CCOc1cccc(OCCOCCn2cnc3ccccc3c2=O)c1,0,0.32590187,8143 -13446,Cc1ccc(S(=O)(=O)C(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.30522525,9073 -13453,CCOc1ccc(C(C)NC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.24041753,12916 -13469,COc1ccc(/C(C)=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.2033223,15651 -13475,Cc1ccccc1N=C(NOCc1ccc(Cl)cc1Cl)c1nonc1N,0,0.40542632,5268 -13485,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.21004418,15139 -13490,COc1ccccc1NC(=O)CNC(=O)c1ccccc1C,0,0.14840053,19913 -13504,COC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1,0,0.32620642,8127 -13517,Cc1ccc(SCCNC(=S)Nc2cc(C)ccc2C)cc1,0,0.3803076,6069 -13537,O=C(c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccccc1)Cc1ccccc1,0,0.3150762,8595 -13549,COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.18338393,17227 -13569,COc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,0,0.2774097,10574 -13585,CNC(=O)CCCc1nc(-c2ccccc2Cl)no1,0,0.16868703,18365 -13599,CCc1cccc(OCCCCN(CC)CC)c1,0,0.26645055,11243 -13609,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1,0,0.26013818,11627 -13611,COc1ccc(NC(=S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.5304578,2572 -13618,COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC,0,0.64974904,1173 -13642,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,0,0.08652173,23299 -13655,Cc1ccc(NC(=O)CCSc2nnc3ccccn23)cc1,0,0.20385405,15610 -13670,CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.5342175,2517 -13690,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,0,0.2953771,9559 -13705,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.12174702,21670 -13709,CSc1ccccc1NC(=O)c1ccc(Br)s1,0,0.33601105,7726 -13711,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.1158559,22006 -13729,COc1ccc(OC)c(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.29509166,9569 -13739,Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2,0,0.6501579,1166 -13740,NC(=O)COc1cccc2cccnc12,0,0.4890118,3343 -13752,COc1ccc(N2C(=O)C(Cl)=C(N3CCCC(C)C3)C2=O)cc1,0,0.42867923,4623 -13780,CC(=O)Nc1ccc(NS(C)(=O)=O)cc1,0,0.23339611,13424 -13783,CNS(=O)(=O)c1ccc(C)cc1,0,0.2247626,14056 -13806,C/C(=N/NS(C)(=O)=O)c1ccc2ccccc2c1,0,0.43954742,4361 -13816,COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1,0,0.27321273,10819 -13848,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.30051038,9303 -13894,Cc1ccc(CS(=O)(=O)CCC(=O)NCCC(C)C)cc1,0,0.1383785,20617 -13905,CCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.3843964,5930 -13920,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.11025245,22295 -13926,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)c(Cl)c1,0,0.5662203,2079 -13927,Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)cc1,0,0.15492743,19401 -13933,Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.37929308,6100 -13936,Cn1nc(C(F)(F)F)c2cc(NC(=O)OCC(C)(C)C)sc21,0,0.21670598,14629 -13937,COc1cc(S(=O)(=O)NC(C)C)ccc1Cl,0,0.22108458,14316 -13963,CCN(CC)CCCNC(=O)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C,0,0.2104014,15120 -13985,CCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.31045297,8806 -14018,CC(=O)NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.24180438,12817 -14036,CCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.20426469,15577 -14037,CCOC(=O)c1cn2nc(-c3ccc(OC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C)C)CC1,0,0.32338718,8258 -14063,CCC(C(=O)Nc1cc(C)on1)c1ccccc1,0,0.20043252,15875 -14066,CCc1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.16345343,18765 -14073,CC(C)CNc1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.2951917,9564 -14083,O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1,0,0.20848103,15237 -14088,COc1nc(-c2ccncc2)nc2ccccc12,0,0.41849872,4888 -14095,Cc1nc(NNC(=O)c2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1,0,0.6399927,1273 -14100,C#CCOc1c(Br)cc(/C=N/O)cc1OCC,0,0.57214576,2014 -14133,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(CC(=O)OCC)s3)nc21,0,0.55967826,2152 -14144,COC(=O)c1oc2ccccc2c1-n1cccc1,0,0.40911505,5165 -14146,Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cn1,0,0.5334494,2527 -14153,COc1cc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC,1,0.9656493,8 -14156,CCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F,0,0.18623674,16992 -14161,O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F,0,0.13172652,21046 -14164,O=Cc1cccn1Cc1ccc(Cl)cc1Cl,0,0.48408347,3418 -14190,COc1ccc(NC(=O)C2CCCO2)cc1Cl,0,0.20627497,15410 -14198,CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O,0,0.5153754,2845 -14211,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C,0,0.13709934,20711 -14221,Cc1ccc(OCc2nc(-c3ccccn3)no2)cc1,0,0.35110492,7080 -14237,CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O,0,0.095858775,22948 -14238,COCCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.114179485,22112 -14255,COc1ccc(CN2CCSCC2)cc1O,0,0.27679804,10610 -14273,Cc1cc2nc(N)sc2cc1C,0,0.36024937,6716 -14289,CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1,0,0.40208027,5377 -14298,CC(=O)SCC(C)C(=O)NCc1ccccc1,0,0.17932792,17523 -14304,Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1,0,0.5013742,3106 -14311,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1ccccc1,0,0.20179988,15764 -14338,Oc1cccc2ccc(/C=C/c3cccs3)nc12,1,0.85497624,132 -14339,C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1O,0,0.16226105,18850 -14354,COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1,0,0.123631455,21557 -14360,COC(=O)C(C)N(C(=O)c1cccc(Cl)c1)c1c(C)cccc1C,0,0.35348973,6998 -14362,CS(=O)(=O)N(CC(=O)NCCc1ccccc1)C1CCCCC1,0,0.18375157,17202 -14366,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCCC1,0,0.16746129,18476 -14379,CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,0,0.20412885,15586 -14388,O=c1sc2ccccc2n1COc1ccc(Cl)cc1,0,0.4350238,4464 -14396,CCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.23226127,13498 -14404,Cc1ccc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.21956879,14429 -14413,CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3083625,8909 -14414,C#CCn1c(=NC(=O)c2cccs2)sc2cccc(OCC)c21,0,0.49930194,3145 -14424,O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.22233036,14235 -14429,COC(=O)c1ccccc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.28088373,10365 -14441,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1,0,0.12125044,21699 -14465,CN1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.29979047,9347 -14482,O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2n1,0,0.53457457,2510 -14506,Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.11705206,21936 -14508,CCOC(=O)c1c(C)sc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1OC,0,0.58949906,1804 -14524,C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2,1,0.5127171,2901 -14525,OCCn1c(SCCOc2ccccc2)nc2ccccc21,0,0.32488453,8189 -14531,Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.4445223,4236 -14554,NC(N)=N/N=C/c1ccccc1,0,0.53567237,2500 -14561,CN(C)CCCOC(=O)c1ccccc1,0,0.2316432,13550 -14566,O=C(O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.13980255,20533 -14576,COC(=O)C1=C(C)NC(=O)C1(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F,0,0.37751985,6153 -14579,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.13574491,20808 -14632,Brc1ccc(-c2noc(CCc3ccccc3)n2)cc1,0,0.19109675,16614 -14642,COC(=O)N(C)c1ccccc1C(=O)N1CCOCC1,0,0.14771974,19967 -14651,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1,0,0.4129663,5042 -14663,CC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1,0,0.2913977,9768 -14687,CCN(C(=O)Cc1ccc(Br)cc1)C1CCCCC1,0,0.22572133,13989 -14689,COc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.36293292,6620 -14690,COC(=O)CSc1cc(C)nc(SC)n1,0,0.15695414,19246 -14717,Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1,0,0.26940677,11066 -14718,C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21,0,0.59805566,1705 -14727,Cc1[nH]c2ccccc2c1C1(O)C(=O)N(C(C)C)c2ccccc21,0,0.6591526,1088 -14736,COC(=O)c1ccc(OCCOc2ccccc2)cc1,0,0.24488646,12624 -14738,CCOC(=O)c1sc(Nc2ccccc2)nc1C,0,0.3028427,9199 -14755,COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC,0,0.46806362,3729 -14762,COc1ccc(NC(=O)c2ccccc2SC)cc1OC,0,0.3139237,8648 -14771,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.23961145,12962 -14794,CC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O,1,0.81218445,252 -14798,Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1,0,0.32815617,8049 -14823,CCCCN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.16806166,18416 -14828,Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c1,0,0.4450427,4218 -14846,COc1cccc(NC(=O)CN2CC(c3ccccc3)CC2=O)c1,0,0.14844275,19912 -14847,Cc1ccc(CNc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.38003516,6074 -14867,CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3OC)cc21,0,0.11585036,22009 -14886,Cc1ccc(C)c(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1,0,0.27886063,10483 -14915,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3cccnc3Cl)cc12,0,0.72963566,594 -14939,CCCN(CCC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.24309877,12726 -14947,O=C1OC(c2ccccc2)=N/C1=C\N1CCCCC1,0,0.29315218,9676 -14950,CC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.23467168,13308 -14961,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1,0,0.116906054,21944 -14967,CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.22761571,13840 -14977,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0,0.2269727,13891 -14979,O=C(c1cc(C2CC2)on1)N1CCN(c2ccccc2)CC1,0,0.20805131,15271 -14988,CC1CCCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)C1,0,0.27685967,10609 -14995,O=C(NCc1cccs1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.26996365,11022 -14996,Cc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.16891938,18346 -15003,CCOC(=O)N1CCN(c2c(NCCCN(CC)CC)c(=O)c2=O)CC1,0,0.19998297,15906 -15023,Cc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.2815331,10337 -15026,CCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(C)cc1,0,0.18270989,17291 -15062,CCOc1ccc(NC(=O)Nc2cccs2)cc1,0,0.2929518,9686 -15064,CCc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.40310606,5345 -15068,CCOC(=O)C(CC)n1nc(C)n2c(cc3occc32)c1=O,0,0.15170273,19669 -15073,CCOc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,0,0.32080775,8366 -15075,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)NCCC(C)C,0,0.1108105,22267 -15078,Cc1ccc(CNC(=O)c2csc3c2CCCCC3)cc1,0,0.30760357,8942 -15107,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)CC1,0,0.13824248,20628 -15110,O=C(CN1CCN(Cc2ccccc2)C1=O)NCCCN1CCOCC1,0,0.08537358,23337 -15128,COC(=O)c1scc(C)c1N/N=C(\C)c1cc(F)c(Cl)cc1F,0,0.5421874,2399 -15142,COc1ccc(-n2c(C)nc3cc(C(=O)O)ccc32)cc1,0,0.23418757,13351 -15156,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccccc1,0,0.09554938,22959 -15157,COC(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.06618524,23780 -15159,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(OC)c1,0,0.05833832,23872 -15169,COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(C)cc3)c2cc1OC,0,0.7331253,570 -15184,CC(C)CCNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.13771604,20662 -15198,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(C)cc2)cc1,0,0.292575,9709 -15201,CCCCNC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(Cl)c1C,0,0.4173706,4919 -15208,CCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C)C1,0,0.25390315,12026 -15214,COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1,0,0.1977689,16084 -15242,Cc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.12169108,21674 -15244,Cc1ccc(C2=NC(C)(C)NC2=O)cc1,0,0.22054942,14361 -15253,NC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.14115839,20430 -15255,CCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.26538765,11297 -15286,COc1cccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)c1OC,0,0.5967231,1720 -15291,O=C(/C=C/Sc1ccccc1)c1ccccc1,1,0.6116973,1547 -15307,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,0,0.7469293,505 -15320,CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.7330567,571 -15334,Oc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1,0,0.24169718,12826 -15340,CCCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1,0,0.19729841,16118 -15344,Cc1ccc(N/C=C/C(=O)C(C)(C)C)c(O)c1,0,0.4737131,3620 -15359,COCC(O)CSc1nc(C)[nH]c1[N+](=O)[O-],0,0.28486642,10141 -15362,Cc1ccc(Nc2cc(-n3cccn3)ncn2)c(C)c1,0,0.41038656,5128 -15368,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.30014288,9325 -15410,CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccccc1,0,0.3342656,7788 -15415,CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1,0,0.15970324,19034 -15432,COC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C,0,0.39914674,5475 -15456,OC1CCN(C(=S)NCCc2ccccc2)CC1,0,0.2524617,12104 -15488,Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,0,0.39716396,5548 -15497,COc1ccc(Oc2nnc(C)c3ccccc23)cc1,0,0.33487847,7769 -15505,CC(C)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.28811342,9944 -15520,COc1ccc(C(=O)/C=C/Nc2ccccn2)cc1,0,0.6110321,1558 -15528,CCOC(Cn1c(-c2ccc(OC)cc2)nc2ccccc21)OCC,0,0.514952,2857 -15547,COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1,0,0.6029803,1647 -15561,COC(=O)/C(=C/Nc1ccc(O)cc1)[N+](=O)[O-],0,0.55504614,2210 -15565,CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,0,0.10628879,22507 -15566,O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.17959587,17504 -15571,CCC(=O)NCCn1ccc2ccccc21,0,0.1921121,16521 -15578,COc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1,0,0.29515752,9566 -15599,COC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.42276984,4756 -15600,CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.2697923,11036 -15622,CCOC(=O)C1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.2261628,13959 -15640,Clc1cccc(Cl)c1C1N2CCCN12,0,0.22598518,13975 -15670,CCC1(c2ccccc2)C(=O)N(C)C(=O)N(C)C1=O,0,0.29492217,9577 -15697,O=C(COc1ccccc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.55184615,2260 -15698,O=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1,0,0.2765624,10628 -15711,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(C)n1,0,0.30480918,9090 -15730,Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.41825247,4898 -15751,Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,0,0.26259086,11474 -15752,O=C1c2ccccc2NC(c2ccc(O)cc2)N1Cc1ccco1,0,0.5145783,2862 -15780,Cc1ccc(S(=O)(=O)CC(N)=O)cc1,0,0.2684369,11123 -15792,C=CCN(c1ccc(C(=O)NC(C)C)cc1)S(C)(=O)=O,0,0.31427374,8634 -15794,COc1cc(S(=O)(=O)NC2CCCCC2)ccc1F,0,0.16262212,18820 -15804,CCCOc1ccc(N2C(=O)CC(N(C(=O)c3ccco3)c3ccc(OCCC)cc3)C2=O)cc1,0,0.17946242,17511 -15822,CC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.45829004,3925 -15841,CSc1ccc(-c2nnn(Cc3ccc(Br)cc3)n2)cc1,0,0.20392278,15605 -15843,Clc1ccc(-c2cn3cccnc3n2)cc1Cl,0,0.55451614,2216 -15853,CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1,0,0.18070485,17438 -15856,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1,0,0.27880487,10488 -15908,Cc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.35924524,6755 -15959,O=C(COc1ccc(Cl)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18458395,17126 -15964,O=C(Cc1ccc(F)cc1)NCCc1ccccc1,0,0.24805392,12395 -15967,C=CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S,0,0.35783267,6817 -15973,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C,0,0.21007968,15131 -15981,Cc1ccccc1NC(=S)NCc1cccs1,0,0.28367937,10218 -16031,Cc1cccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)n1,0,0.2300936,13662 -16039,CCc1cc(OCCCSc2nc(C)cc(=O)[nH]2)ccc1Cl,0,0.29968613,9350 -16041,CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.25140363,12168 -16053,c1cc2c(cc1CN1CCOCC1)OCO2,0,0.1712964,18150 -16062,CCOc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OCC)c1OCC,0,0.31376028,8655 -16066,COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.35118502,7074 -16076,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.24404535,12684 -16082,COc1ccc2c(C)cc(=O)[nH]c2c1,0,0.44688106,4173 -16085,C/C(=N\NS(C)(=O)=O)c1ccc(C)cc1,0,0.3835039,5963 -16111,CCN1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.15620375,19298 -16114,CCCNc1c(N)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.23196198,13525 -16125,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1OC,0,0.3471857,7258 -16126,CC(C)CC(=O)NCCc1ccncc1,0,0.12554358,21435 -16152,Cc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1,0,0.28086317,10366 -16162,O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1,0,0.29594168,9522 -16167,Cc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1C,0,0.22855419,13766 -16190,Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O,0,0.30186525,9239 -16194,O=C(O)C1CCCCC1C(=O)Nc1ccc(F)cc1F,0,0.1459311,20073 -16199,COc1cccc(CNc2ccc(F)c(Cl)c2)c1OC,0,0.40874213,5173 -16202,CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.24149124,12847 -16214,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.18356584,17219 -16225,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c2c1,0,0.6503622,1164 -16261,CCOc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22439134,14089 -16272,COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1,0,0.28290907,10271 -16281,CS(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccc(Cl)cc1,0,0.27008954,11011 -16290,CS(=O)(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.17826624,17619 -16326,CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.20739499,15317 -16352,CSc1nc(C)cc(SC(C(C)=O)C(=O)Nc2ccccc2)n1,0,0.24757782,12420 -16388,C=C(C)C1CC=C(CN2CCC(O)CC2)CC1,0,0.23410188,13362 -16444,CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.42277658,4755 -16454,Cc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,0,0.21504813,14759 -16465,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1c(C)cccc1C,0,0.60884476,1579 -16469,CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccco1,0,0.37375188,6283 -16503,CCCCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.2510802,12186 -16536,CCN(CC)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2020577,15748 -16541,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccccc2)C1,0,0.3941062,5625 -16554,COP(=O)(CC(=O)O)c1ccccc1,0,0.16406503,18723 -16558,Cc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,0,0.1307881,21099 -16563,COc1ccccc1-c1c(C)nn2c(N3CCC(C(N)=O)CC3)cc(C)nc12,0,0.51581573,2839 -16571,COc1cc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc(OC)c1OC,0,0.44606298,4188 -16576,CCc1ccc(NC(=O)c2cnn3ccccc23)cc1,0,0.2875012,9991 -16596,O=C(CSCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.14394973,20232 -16598,O=C(CSCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.17592733,17802 -16640,CCCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.5222556,2736 -16649,CC(=O)Oc1ccc2c(c1)OC(c1ccccc1)CC21CC(C)(C)NC(=S)N1,0,0.64814687,1188 -16671,Cn1c(=O)cc(SCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.27169773,10907 -16673,COc1ccccc1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C,0,0.30009362,9328 -16677,COc1ccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc1,0,0.41219845,5062 -16680,COC(=O)c1cc(=O)n(CCc2ccc(OC)c(OC)c2)c(=Nc2ccc(F)c(Cl)c2)s1,0,0.48083323,3480 -16685,Cc1ccc(C)c(NC(=O)c2cc3ccccn3n2)c1,0,0.4425382,4284 -16686,Cc1noc(C(=O)NCc2ccc(F)cc2)c1Cl,0,0.22311528,14185 -16727,CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.10562305,22539 -16747,CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1,0,0.087703146,23263 -16750,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1,0,0.37733492,6158 -16753,Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1,0,0.15389612,19491 -16756,COc1ccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc1OC,0,0.5319817,2544 -16759,CCCC(C)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.21842173,14502 -16794,CCn1c(=O)cc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.3413627,7512 -16806,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1,0,0.23764591,13096 -16825,COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1,0,0.39535734,5593 -16842,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1,0,0.20321453,15664 -16846,O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.16346167,18764 -16858,CCCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.12286611,21608 -16870,COC(=O)CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.26382524,11396 -16880,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)NCCOC,0,0.3105935,8796 -16894,Cc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1,0,0.34009242,7554 -16895,CC(C)Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)no1,0,0.3273189,8088 -16915,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.23955616,12965 -16922,Cc1nn(Cc2ccc(C(=O)Nc3nc4c(C)cccc4s3)o2)c(C)c1Br,0,0.625538,1415 -16936,Cc1cccc(N2CCN(C(=O)C(NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1C,0,0.39155182,5710 -16937,O=C(NCCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15575524,19331 -16951,COc1cc(-c2nc3cnccn3c2Nc2c(C)cccc2C)ccc1O,1,0.72696483,610 -16971,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1,0,0.58779013,1824 -16974,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.24239084,12775 -16975,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1,0,0.15617053,19301 -16980,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC,0,0.48733327,3371 -16987,O=Cc1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.2867316,10030 -16992,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCC4CCCO4)nc32)cc1,0,0.13716099,20704 -17000,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.19806,16065 -17021,CCN(c1cccc(C)c1)c1nc2ccsc2c(=O)s1,0,0.41398975,5017 -17040,CC(=O)NCCn1c(SCc2ccc(C)cc2C)nc2ccccc2c1=O,0,0.16307624,18792 -17045,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)on1,0,0.3682077,6447 -17057,CCCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.13819353,20630 -17061,COC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21,0,0.29137716,9772 -17063,Cc1ccc(CN2CCCNC2=O)cc1,0,0.23171565,13543 -17067,Cc1ccc(CN2CCNC2=O)cc1,0,0.23272929,13471 -17098,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1,0,0.1600582,19005 -17105,CCOc1ccc(-n2cc(C(=O)NC(C)C)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.45816275,3928 -17128,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.3484818,7193 -17134,CC1(C)COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.29218292,9730 -17220,Cc1ccccc1N(C)C(=O)c1coc(=O)c2ccccc12,0,0.48241937,3455 -17224,CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.18598132,17017 -17270,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1,0,0.29736277,9451 -17303,CCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O,0,0.21562532,14715 -17312,CCN1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1,0,0.2353407,13254 -17330,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1,0,0.17859362,17586 -17341,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.33680567,7688 -17355,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1OC,0,0.27225587,10877 -17366,O=C(c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.39853486,5500 -17407,O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl,0,0.7562829,465 -17417,Cc1ccnc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1,0,0.3770041,6169 -17432,CCOc1ccc(NC(=O)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.34249905,7457 -17434,Cc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1C,0,0.088790774,23220 -17436,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCC(C)C)ccc21,0,0.16876695,18356 -17449,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(C)C,0,0.13660833,20747 -17462,Cc1ccc(NC(=S)NN2CCOCC2)c(C)c1,0,0.20524958,15492 -17464,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC,0,0.23727728,13118 -17468,CCN(CC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1,0,0.31679305,8534 -17483,COC(CNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C)OC,0,0.24877815,12354 -17491,CN(Cc1ccccc1)C(=O)COc1cc(=O)n(C)c2ccccc12,0,0.33103707,7919 -17533,COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.5036833,3068 -17535,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1OC,0,0.32735473,8087 -17547,CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.10811541,22409 -17552,CCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.57600915,1968 -17557,COc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C)cc2)cc1OC,0,0.14104775,20439 -17566,CCCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.11389736,22122 -17577,CSc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1,0,0.20489474,15524 -17580,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cccc1C(=O)O,0,0.091333255,23116 -17585,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.10322152,22650 -17588,COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.21740593,14572 -17590,CCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.37540185,6234 -17596,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cccnc2)cc1,0,0.11164133,22236 -17603,CCOC(CNC(=O)CCc1c(C)nc2nc(C)nn2c1C)OCC,0,0.17318994,17994 -17607,Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)CC(C)C1,0,0.07622635,23589 -17613,COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O,0,0.7655364,425 -17617,COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2ccc3oc(=O)sc3c2)cc1,0,0.42659646,4670 -17618,Cc1cccc(NC(=S)NCc2cccn2C)c1,0,0.28648883,10046 -17619,O=C(NCCN1CCOCC1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.090853795,23144 -17628,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.16768168,18457 -17630,CC(c1ccccc1)N1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,0,0.14811388,19940 -17667,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.28628078,10055 -17673,COC(=O)CNc1c(-c2ccccc2)nc2ccc(Br)cn12,0,0.41003647,5136 -17687,CCCOc1ccc(C(=O)NC(C)C(=O)O)cc1,0,0.18076898,17435 -17761,Cc1ccc(C(=O)/C=C2\NCC(C)NC2=O)cc1,0,0.51933783,2787 -17762,CC1CN/C(=C\C(=O)c2ccccc2)C(=O)N1,0,0.37028572,6386 -17765,CCCCNC(=O)OC(C)CNC(=O)OC,0,0.21456505,14798 -17767,CCC(COC(=O)NC)NC(=O)Oc1ccccc1,0,0.19851808,16016 -17809,COc1ccc(CCNC(=O)CNS(=O)(=O)c2cccs2)cc1OC,0,0.18296407,17270 -17811,COc1ccc(NS(=O)(=O)c2cccc3nonc23)c(OC)c1,1,0.33821943,7634 -17822,CCC(C)c1ccccc1NC(=S)Nc1cccnc1,0,0.25860596,11712 -17823,NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.2672729,11190 -17828,CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.19537124,16263 -17864,CCCCCCC1CCC(C(=O)NC(CCSC)C(=O)NC(C(=O)OC)C(C)C)CC1,0,0.104194224,22613 -17889,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccccn4)C3)ccc21,0,0.21565689,14713 -17904,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CCCOC(C)C)Cc4ccco4)sc3c2c1,0,0.49131694,3304 -17933,Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Br,0,0.28653735,10044 -17942,N/C(=N\OC(=O)Oc1ccccc1)c1ccc(Br)cc1,0,0.3050051,9078 -18026,CCC(C)(C)c1ccc(OCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.26038766,11608 -18029,Cc1cc(Cl)c(OCCN2C(=O)NC(C)(C)C2=O)c(Br)c1,0,0.48374653,3428 -18031,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.37117812,6359 -18032,Cc1cc(C)c2ccc(C(=O)O)nc2c1O,0,0.31038764,8811 -18034,Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15945488,19047 -18037,CCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.28843156,9925 -18038,O=S(=O)(NCCc1ccncc1)c1ccc(Br)cc1,0,0.2224311,14224 -18055,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.23659553,13160 -18056,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,0,0.4637667,3813 -18078,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1,0,0.36078635,6693 -18081,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.3418365,7492 -18088,COc1ccc(/C=N/n2c(C)cc(C)c(C(N)=O)c2=O)cc1,0,0.4818696,3459 -18094,CCCC1CCc2c(sc(N)c2C(N)=O)C1,0,0.26113534,11557 -18100,Cc1cc(OC(=O)c2cccs2)ccc1C(C)C,0,0.2720209,10892 -18103,C=CCc1ccc(OCCCOc2ccc(C)cc2OC)c(OC)c1,0,0.5416559,2406 -18105,COc1ccc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)cc1,0,0.47781855,3530 -18116,CCOc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,0,0.5636922,2103 -18147,N#Cc1cc2c(nc1SCC(N)=O)CCCCC2,0,0.23403077,13371 -18154,CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccccc1,0,0.13656087,20752 -18165,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)Cc1ccccc1,0,0.3846796,5919 -18190,O=C(N/N=C/c1cccs1)C1COc2ccccc2O1,0,0.52008253,2776 -18196,C=CCOc1ccc(/C(CC)=N/O)cc1OC,0,0.31187898,8739 -18209,CC(C)CC(=O)NCc1ccc(F)cc1,0,0.17538764,17848 -18211,O=C(NCc1ccc(Cl)cc1)c1cnccn1,0,0.18722233,16909 -18212,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN2CCOCC2)cc1,0,0.24911116,12330 -18222,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1,0,0.14896521,19875 -18235,Cc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.19812916,16056 -18237,Cn1c(-c2ccc(C=O)s2)nc2ccccc21,0,0.50712156,2997 -18246,COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cs2)cc1,0,0.3367326,7691 -18260,COc1ccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1,0,0.1861268,17002 -18262,CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.32811916,8052 -18270,CCN(CC)Cc1c(-c2ccccc2)[nH]c2ccc(C)cc2c1=O,0,0.6505968,1160 -18287,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.29420632,9620 -18301,CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.18475837,17113 -18307,O=C(c1cccs1)c1coc2ccc(O)cc12,0,0.43459183,4474 -18340,CCC(CC)C(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.17806032,17637 -18354,N#Cc1cn(-c2ccccc2)nc1-c1ccco1,0,0.41703716,4931 -18375,Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.4277778,4646 -18376,C=CCn1c(=NC(=O)C2CCCCC2)sc2cc(NC(C)=O)ccc21,0,0.28678003,10026 -18383,O=S(=O)(c1ccccc1)N1CCOCC1,0,0.22146714,14283 -18412,Cc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.6516463,1150 -18415,COc1cccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)c1,0,0.11743922,21918 -18422,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0,0.24139954,12858 -18452,Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)cc1,0,0.28312382,10252 -18457,O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncccn2)CC1,0,0.23682638,13142 -18459,Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C,0,0.1421422,20354 -18470,CN(C)c1nc(N(C)C)nc(N2CCCCC2)n1,0,0.24906084,12334 -18475,COC(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1,0,0.10232715,22685 -18488,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3)cc2)cc1,0,0.36454666,6561 -18490,c1ccc(CCc2nc(-c3ccccc3)no2)cc1,0,0.20430493,15572 -18561,c1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1,0,0.6062217,1609 -18581,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1,0,0.51071733,2930 -18585,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCCC2)cc1Cl,0,0.1774662,17693 -18626,CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1,0,0.35600322,6883 -18633,COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1C,0,0.3082068,8919 -18642,CC(C)NC(=O)C(=O)NC1CCCCCC1,0,0.1456297,20099 -18669,Cc1ccc(C2CC(=O)C=C(O)C2)cc1,0,0.4319093,4541 -18674,CC1=CC(C)(C)N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c2ccc(C)cc21,0,0.6856237,883 -18701,CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S,0,0.29202473,9738 -18721,COC(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O,0,0.3344579,7782 -18747,Cc1ccc(Cc2nc(-c3ccccn3)no2)cc1,0,0.39226598,5679 -18749,COC(=O)C1CCN(C(=O)Nc2ccc(OC)cc2)CC1,0,0.19166096,16567 -18761,CCCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccccc1,0,0.43086213,4570 -18769,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(C(=O)OC)cc1,0,0.27671364,10615 -18786,Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1,0,0.33640096,7703 -18787,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1,0,0.103865676,22621 -18791,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1nc2ccccc2s1,0,0.5234533,2712 -18800,CN1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.37710008,6168 -18809,Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,0,0.25720423,11810 -18821,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.23217826,13504 -18847,CC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C(C)C)s1,0,0.3359188,7731 -18852,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12,0,0.35477775,6926 -18853,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1,0,0.40303513,5348 -18855,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.19926721,15952 -18856,COc1ccc2cc(C(=O)O)ccc2c1,0,0.21244118,14975 -18918,CCc1ccc(C(=O)c2ccccc2C(=O)O)s1,0,0.12216047,21642 -18952,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccccc2)o1,0,0.3421034,7481 -18991,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1OC,0,0.31140804,8757 -18993,Cc1cc(Cl)ccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.14098316,20443 -19002,CCc1c(C)nc(N)nc1N1N=C1SCC#N,0,0.32283854,8280 -19013,COC(=O)/C(=C\Nc1ccccc1N)c1ncc(C(F)(F)F)cc1Cl,0,0.49222633,3284 -19032,Cc1ccc2oc(-c3ccccc3)c(C(=O)O)c(=O)c2c1,0,0.2129717,14921 -19036,Cc1oc(-c2ccccc2)nc1CC(=O)O,0,0.1659365,18575 -19056,CC(C)CC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.11774852,21894 -19135,CN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.2730417,10827 -19140,CCCNC(=O)N1CCN(C(=O)NCCC)CC1,0,0.18139666,17386 -19145,Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1,0,0.28756246,9985 -19161,CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2)c1C,0,0.46843508,3720 -19175,CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.3189211,8445 -19179,COc1ccc(Nc2cc(=O)oc3ccccc23)cc1,1,0.6305035,1368 -19197,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.15422313,19460 -19203,COc1ccc(C)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.23025778,13645 -19205,O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1,1,0.25066188,12225 -19248,CCCCN(C(=O)c1cnc2n(c1=O)CCS2)c1ccccc1,0,0.10136043,22721 -19255,CCOC(=O)c1sc(NC(=O)c2ccccc2OC)nc1C,0,0.32044977,8378 -19270,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1,0,0.20275699,15697 -19279,COC(=O)C1=C(O)CSC1=Nc1ccccc1,0,0.43769288,4401 -19282,COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.3035774,9158 -19285,CCCc1nc2c(=O)n(C)c(=O)[nH]c2n1CCC,0,0.30593243,9026 -19289,CCCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.302399,9218 -19302,COc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.2938474,9639 -19323,CCOC(=O)C(CCCOc1ccccc1)C(=O)OCC,0,0.21949056,14432 -19326,COc1ccc(C(=O)CSc2nncn2C)cc1,0,0.11243143,22203 -19328,CCCn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.18878406,16789 -19371,Cc1cccc(OCc2nc3ccccc3c(=O)n2N)c1,0,0.47980812,3497 -19416,CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.23368296,13401 -19418,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1,0,0.15171824,19666 -19438,CCCOc1ccccc1NC(=O)/C=C/C(N)=O,1,0.3479456,7224 -19443,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3)c2c1,0,0.66763014,1015 -19450,CCn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.38361728,5958 -19469,Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1Oc1ccccc1,0,0.840872,170 -19490,CCCCn1nnc(NC(=O)COc2ccc(Cl)c(C)c2)n1,0,0.24430238,12674 -19519,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCOCC1,0,0.055130664,23898 -19567,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F,0,0.5129137,2894 -19580,O=C(COc1ccccc1)NC(=S)Nc1ccc2c3c(cccc13)CC2,0,0.59080946,1788 -19587,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)cn1,0,0.70917827,715 -19594,COc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC,0,0.49494833,3229 -19600,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC,0,0.50760245,2987 -19610,COc1cccc(C(=O)Nc2cccnc2)c1,0,0.21479994,14777 -19666,CCN1CNC(=S)N(c2cccc(C)c2C)C1,0,0.36247915,6642 -19667,COc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1,0,0.29646835,9499 -19670,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1,0,0.47569007,3573 -19693,O=c1[nH]c(CN2CCNCC2)nc2ccccc12,0,0.29285428,9693 -19696,CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O,0,0.44179672,4310 -19700,CCC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.37067756,6370 -19702,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.13342775,20935 -19717,O=C(O)[C@H](CO)Nc1ncnc2sc3c(c12)CCC3,0,0.23799582,13073 -19718,O=C(c1ccccc1S(=O)(=O)NCC(O)COc1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.17310321,17998 -19750,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.0762599,23588 -19761,COC(=O)/C(C(C)=O)=C(\C=C\C=C\C=C\N(C)C)N(C)C,0,0.26892725,11096 -19792,CCCCCCCCOC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,0,0.15018426,19790 -19825,COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.23658577,13161 -19826,Clc1ccc(COc2ccccn2)cc1Cl,0,0.29659805,9493 -19868,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c(OC)c1OC,0,0.63831204,1287 -19903,CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21,0,0.88194424,95 -19912,CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N,1,0.79407805,309 -19932,CC(=NCc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.18816395,16846 -19939,CCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC,0,0.16298376,18797 -19944,O=C(O)CN1C(=O)SC(Nc2ccc(Cl)cc2)C1=O,0,0.12058704,21734 -19950,CN(C)Cc1nc2c(c(=O)[nH]1)C(C)(C)Cc1ccccc1-2,0,0.39926165,5471 -19959,CSc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.25871533,11705 -19974,CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.20200597,15752 -19977,Cc1ccc(S(=O)(=O)N(C)CC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.69477904,816 -19980,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.32832026,8046 -19999,CC(CC1CC(C)(C)OC1=O)C(=O)Nc1nncs1,0,0.19136679,16591 -20001,CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1,0,0.2567274,11839 -20027,O=C(NCCc1ccc(Cl)cc1)c1cccnc1,0,0.26305246,11445 -20032,CCc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.25398213,12021 -20036,CCOC(=O)c1c(C)cc(=O)oc1C,0,0.2396713,12958 -20066,Cc1ccc2[nH]c3c(=O)n(Cc4ccccn4)cnc3c2c1,0,0.4608249,3872 -20068,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)cc2)ccc1O,0,0.33386675,7806 -20083,O=c1nc2sc3ccccc3n2c(=O)n1-c1cccc(Cl)c1,0,0.40116528,5399 -20085,COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1cccc(C)c1,0,0.6702447,990 -20088,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.4504296,4091 -20096,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1,0,0.41741037,4918 -20102,Cc1ccc(C2NC(=O)c3c(sc(C)c3C)N2)c(O)c1,1,0.7593893,454 -20103,CC(=Nc1ccc(C)cc1)c1sc2ccccc2c1O,0,0.7001852,773 -20124,COc1ccc(C(=O)Nn2cnnc2)c(OC)c1,0,0.17807868,17635 -20131,Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2O)n[nH]1,0,0.6738013,969 -20137,c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.37431404,6266 -20144,COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1,1,0.7989901,290 -20148,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1,0,0.47600394,3564 -20170,CN1C(=O)CC(NNC(=O)c2ccccc2)C1=O,0,0.13697118,20722 -20173,CCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.3813313,6031 -20174,CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1,0,0.433361,4499 -20187,CCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.4747849,3595 -20189,Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@@H]3C2=O)cc1,0,0.37513602,6244 -20220,Cc1ccc2[nH]cc(C(=O)CN3CCN(C)CC3)c2c1,0,0.12648128,21364 -20227,CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1,0,0.8873094,85 -20248,N#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1,0,0.3550542,6918 -20249,CC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,0,0.18432151,17158 -20258,Cc1nc2c(c(-c3ccccc3)c1C#N)C(=O)c1ccccc1-2,0,0.7692022,409 -20275,c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.32771483,8069 -20281,CC(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.16967599,18276 -20307,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.23568638,13227 -20317,COc1ccc(-c2c(NC(=O)c3ccco3)n(C)c3ccccc3c2=O)cc1,0,0.52870214,2608 -20324,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.18413503,17165 -20332,CCCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.185377,17066 -20339,Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2,0,0.6048152,1625 -20341,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(Br)cc2)c(O)c1,0,0.7611827,443 -20345,CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.61683047,1497 -20355,COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(C)cc3)C2)cc1,0,0.8988142,65 -20363,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)cc1,0,0.50095797,3112 -20367,CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1,0,0.5076151,2985 -20380,CC(C)OC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.2711189,10946 -20381,Cc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.6169358,1496 -20408,CC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1,0,0.080842726,23471 -20442,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.30878803,8880 -20455,COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1OC,0,0.34208617,7482 -20464,COc1ccc(CCN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1,0,0.1302345,21133 -20465,CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C,0,0.4561413,3969 -20471,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccn2)cc1,0,0.2650088,11332 -20498,Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.51024204,2942 -20500,Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1,0,0.6092654,1574 -20526,Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)O,0,0.19474961,16309 -20548,COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1,0,0.42632344,4675 -20565,Cc1ccc(-c2nnc(N3CCN(C(=O)COc4ccccc4)CC3)c3ccccc23)cc1,0,0.26626736,11254 -20578,CC(C)(C)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.21097603,15072 -20582,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccc(Cl)cc2)c1C,0,0.28014463,10413 -20587,CCN(CC)C(=O)CC1(c2ccccc2OC)CCOC(C(C)C)C1,0,0.18852033,16815 -20589,Cn1c(NCC(O)CO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.20619208,15414 -20591,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2C1,0,0.47403955,3613 -20608,COC(=O)Cc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.13248226,21001 -20615,Cn1c(CN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.50329226,3072 -20643,CCCC(=O)O[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.27133265,10934 -20659,CSCCC(=O)N1C(C)CCCC1C(=O)O,0,0.13248014,21002 -20660,Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1,0,0.4510689,4079 -20675,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1,0,0.16400613,18730 -20694,CCc1ccc(C(=O)CCC2CCCCC2=O)cc1,0,0.20491809,15520 -20705,CCN(CC)CCNC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12,0,0.5181578,2809 -20712,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4C)ccc3n2C)CC1,0,0.3177754,8495 -20719,CCc1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1,0,0.20452373,15555 -20720,CC(C)CSc1nnc(N)s1,0,0.12188105,21663 -20721,C=CCn1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21,0,0.8893766,81 -20732,COc1ccc(-c2n[nH]c(C)c2-c2ccc(Cl)cc2)c(O)c1,0,0.78634715,337 -20738,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1,1,0.8259826,213 -20746,CCOC(=O)/C(C#N)=C\C=C1C=CN(C)C=C1,0,0.45146024,4071 -20764,CC(Cc1ccccc1)N/C=C1\CC(=O)NC1=O,0,0.3556231,6899 -20769,O=c1c(N=Nc2ccc(F)cc2)c(CSc2ccccn2)[nH]n1-c1ccccc1,0,0.2689796,11093 -20779,C=CCn1c(O)c(C(CC)=NCCC2=CCCCC2)c(=O)[nH]c1=O,0,0.1549453,19398 -20790,CCc1nnc(Nc2c3ccccc3nc3ccccc23)s1,0,0.78427875,348 -20806,CN(C)CCCN=Cc1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.09545345,22962 -20812,Clc1ccccc1-c1nc(N/N=C/c2cccnc2)c2ccccc2n1,0,0.76688087,418 -20813,CCOc1nc2ccccc2nc1C,0,0.41204706,5068 -20821,CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1,0,0.2688501,11104 -20834,O=c1[nH]cnc2ccccc12,0,0.2848043,10144 -20849,c1ccc(-c2nnc(-c3ccccc3)c(-c3c[nH]c4ccccc34)n2)cc1,0,0.40078393,5411 -20852,Clc1cc2nc3ccccn3c2cc1Cl,0,0.49750936,3174 -20876,O=C1CC(C(=O)Nc2ccc(C(=O)O)cc2)C(c2ccccc2)O1,0,0.14566624,20097 -20880,Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1C,0,0.47144842,3672 -20881,COc1ccc2[nH]c(=O)c(CNc3cccc(C)c3)cc2c1,0,0.5524051,2251 -20924,COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.31215584,8729 -20926,C=CCNc1sc(C(=O)c2ccccc2)c(N)c1C#N,0,0.441672,4315 -20930,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1cc([N+](=O)[O-])cn1,0,0.19664995,16170 -20939,CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1,0,0.32315856,8266 -20942,O=C(C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.15756205,19201 -20949,CN(C)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.10470353,22588 -20955,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1,0,0.36959508,6405 -20991,CC1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1,0,0.6958426,803 -21009,CN(C)c1cc(=O)n2c(n1)SCCC2,0,0.15896289,19084 -21044,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)F)C2)c1,0,0.33734423,7667 -21052,COc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.28294554,10267 -21071,COc1ccccc1Oc1coc2c(CN(C)C)c(O)ccc2c1=O,0,0.60480756,1626 -21076,Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1,0,0.81149673,254 -21081,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.3029742,9192 -21108,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1,0,0.6734392,972 -21114,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.39897898,5480 -21120,COC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.1250773,21462 -21124,CC(C)CCOc1ccc(C(CC(N)=O)C(=O)O)cc1,0,0.15882969,19095 -21125,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccccc1O,0,0.7168208,669 -21141,CC(C)c1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1,0,0.75793815,457 -21166,CC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.18183754,17369 -21178,CCN1CCN(CC(=O)c2c[nH]c3ccc(C)cc23)CC1,0,0.18679579,16946 -21185,CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.30572173,9044 -21194,COCCn1c(-c2ccc(OC)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.38737726,5842 -21198,Cn1c(NC(=O)c2ccccc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.5399702,2431 -21209,COc1ccc(-c2n[nH]c3c2C(c2ccc(OC)c(OC)c2)N(c2ccccc2)C3=O)cc1,0,0.5703884,2035 -21225,O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc3c(cc2o1)CCCC3,0,0.4309922,4565 -21231,COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.42765453,4647 -21232,Cc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1,0,0.28198534,10315 -21237,CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c1,0,0.17065544,18202 -21252,CCCC(=O)Nc1nc2nc(C)cc(=O)n2[nH]1,0,0.14621304,20051 -21278,Oc1ccc2oc3c(c2c1)CCCC3,0,0.3861106,5879 -21288,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1,0,0.36548164,6530 -21294,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)c(OC)c1,0,0.26603988,11266 -21297,NC(=O)CCCc1nc(-c2ccccc2Cl)no1,0,0.13651638,20758 -21303,CCC1C(=O)N(c2nc(C)cc(C)n2)N=C1C,0,0.3555962,6900 -21311,COc1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,0,0.5642167,2099 -21330,CCCCCCN=C(C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29435897,9614 -21353,COC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.36259452,6636 -21355,O=C(c1ccccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.20772439,15289 -21368,Cc1cccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c1,0,0.19821095,16048 -21370,Cc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,1,0.8981529,66 -21390,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(OC)cc3)ccc2n1C,0,0.25586766,11890 -21408,CC(SC(=S)N1CCOCC1)C(=O)O,0,0.15631096,19287 -21415,COc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)c1,0,0.22386877,14129 -21459,CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.28779918,9971 -21469,COc1cccc(OC)c1C(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.48641512,3386 -21478,CCCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22394168,14121 -21503,COc1ccc(C(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1,0,0.18566015,17047 -21510,COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1,0,0.14372736,20252 -21523,C=CCn1c(O)c(C(C)=NCc2ccco2)c(=O)[nH]c1=O,0,0.25692546,11833 -21533,Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](CCC(C)C)c2)cc1,0,0.69115186,841 -21534,COCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C,0,0.51000696,2949 -21552,O=C(O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.18306962,17257 -21582,O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.12443341,21503 -21606,Clc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1,0,0.25549477,11916 -21619,Cc1cc(=O)n(CC2CC(c3ccccc3Cl)=NO2)c2ccccc12,0,0.7107679,702 -21643,CC(C)c1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.29871628,9394 -21666,Cc1ccc(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c(C)c1,0,0.08197487,23441 -21671,COn1c(SC(C)C)nc2ccccc2c1=O,0,0.2522903,12115 -21675,Cc1ccc(N2C(=S)N=C(Nc3ccccc3C)C23CCOC(C)(C)C3)cc1,0,0.33529982,7754 -21681,COc1ccc(-n2cnc3cc(NC(=O)c4ccco4)ccc32)cc1,0,0.4679986,3731 -21697,C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.9160744,50 -21736,Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.53540623,2501 -21753,COc1ccccc1C(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.4594094,3902 -21756,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.31688872,8529 -21772,Cc1ccc2cc(COC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.19480631,16306 -21782,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)cc1,0,0.1923462,16508 -21784,CCCCNS(=O)(=O)C1CCS(=O)(=O)C1,0,0.14433515,20203 -21790,CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1,0,0.73913354,544 -21793,COc1ccc(-c2nc(C)ncc2-c2csc(C)n2)c(O)c1,0,0.4381999,4387 -21795,Cc1ccc2nc(Nc3nc(-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.8319166,199 -21802,CC1(C)Cc2nc3sc4c(OCc5ccccc5)ncnc4c3cc2CO1,0,0.61073667,1560 -21808,CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.09095603,23141 -21811,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1OC(C)C,0,0.08781299,23255 -21824,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)=O)cc12,0,0.3892051,5782 -21832,CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.45272142,4046 -21833,O=C1CC(c2ccccc2)Cc2nc3ncnn3cc21,0,0.5149708,2854 -21851,Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.53988194,2434 -21871,Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1,0,0.581081,1908 -21875,Cc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.42307413,4750 -21903,CC1=CC(C)(C)NC(=S)N1c1cccc(C)c1,0,0.31834388,8464 -21904,CC1=CC(C)(C)NC(=S)N1c1cccc(C)c1,0,0.31834388,8465 -21906,CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.42598876,4683 -21919,Cc1ccc(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c(C(C)C)c1,0,0.27664793,10620 -21932,O=C(CSCc1ccc(Cl)cc1)Nc1nccs1,0,0.17111899,18169 -21933,CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2,0,0.125804,21417 -21943,CCC(CC)c1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.08375897,23388 -21950,COc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.3491196,7165 -21959,Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)c(Cl)c1,0,0.1805918,17446 -21960,CCC(C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.107330956,22455 -21965,CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12,0,0.7799308,363 -21970,CCC(CC)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.19658314,16174 -21990,Cc1ccccc1NC(=S)N(C)Cc1cccs1,0,0.28298527,10261 -21998,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)sc(C)c1C,0,0.33970773,7574 -22012,Cc1cc(=O)oc2cc(OCC(=O)N3CC(C)OC(C)C3)ccc12,0,0.21604954,14683 -22017,Cc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2s1,0,0.12267841,21616 -22032,N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1,0,0.16794822,18427 -22060,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.08165265,23449 -22062,CCCc1nc2ccccc2[nH]1,0,0.30926296,8855 -22073,COc1cc2c(cc1NC(=O)c1cccnc1)oc1ccccc12,0,0.49559292,3213 -22082,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2N)no1,0,0.12225524,21634 -22102,NC(=O)C1CNc2ccccc2O1,0,0.30302072,9189 -22110,CCOc1ccc2nc(NC(=O)c3cnc(C)cn3)sc2c1,0,0.6500672,1168 -22128,CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C,0,0.46843508,3721 -22149,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(F)cc2)cc1,0,0.14586404,20075 -22150,COc1cc2nc(CN(CCC(C)C)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)[nH]c(=O)c2cc1OC,0,0.7337891,564 -22152,CCCCN1Cc2cc(C(=O)c3cc(OC)ccc3O)cnc2NC1=O,0,0.33550832,7745 -22205,CCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.4036854,5325 -22206,CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.35932103,6753 -22238,Cc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1,0,0.14702888,20009 -22284,CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1,0,0.33339173,7825 -22286,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccccc3)c2c1C,0,0.39996108,5450 -22317,O=C(CSc1nnc2ccccn12)Nc1ncc(Cl)cc1Cl,0,0.21121593,15056 -22318,CCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1,0,0.19530366,16271 -22350,CCOc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)cc1OC,0,0.37076092,6368 -22353,CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.3357973,7737 -22359,CC(OC(=O)CCCc1nc2ccccc2s1)C(N)=O,0,0.18784834,16866 -22360,Cc1c(NC(=O)C(C)Sc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C,0,0.19755977,16099 -22406,O=C(c1cncc(Br)c1)N1CCc2ccccc2C1,0,0.29351452,9658 -22409,Cc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1,0,0.24457616,12650 -22434,Nc1nc(COc2ccccc2)cs1,0,0.21237667,14979 -22438,CN(C)/N=C/C=C1\CC/C(=C\c2ccc(F)c(F)c2)C1=O,0,0.52398753,2699 -22447,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.13924228,20560 -22475,Oc1ccc(-n2cnnn2)cc1,0,0.24815595,12388 -22485,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.2632982,11430 -22494,CC(C)C(C)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.26480618,11344 -22523,O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2ccccc12,0,0.4993671,3143 -22567,CC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.06258005,23818 -22607,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1,0,0.36218503,6648 -22610,CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23650545,13167 -22620,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C,0,0.36677536,6482 -22648,Cc1ccc(NC(=S)NNC(=S)NCc2ccccc2)cc1,0,0.39721826,5545 -22658,COc1ccc(OC)c(-n2c(-c3ccc(C)cc3)n[nH]c2=S)c1,0,0.33769178,7654 -22692,CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.4646828,3791 -22695,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C,0,0.14108746,20437 -22706,O=C(O)Cn1nc(-c2ccccc2)oc1=O,0,0.12838136,21245 -22712,Cc1cnc(C(=O)Nc2ccccc2F)cn1,0,0.27635002,10635 -22721,CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.15387996,19492 -22727,CCSc1nnc(Nc2ccc(C)cc2)s1,0,0.2788418,10485 -22736,Fc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.4077164,5199 -22737,CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.13411012,20902 -22760,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.27000326,11017 -22771,CC1(C)N=C(N)NC(Nc2ccccc2)=N1,0,0.26627633,11252 -22782,CC(C)CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O,0,0.09430832,23007 -22785,CCCn1nc(C(=O)NCC(C)(C)N2CCOCC2)c2ccccc2c1=O,0,0.21057197,15107 -22797,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2sc(C)c(C)c2c1=O,0,0.26997134,11020 -22798,CNC(=O)COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl,0,0.7020437,757 -22801,O=C(COC(=O)c1cccnc1Cl)c1ccccc1,0,0.20082918,15840 -22820,Cc1cc(C)n2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)nc2n1,0,0.3450989,7345 -22826,COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC,0,0.57561517,1974 -22834,COc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.34189257,7491 -22855,O=C(NCCCn1ccnc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.20524709,15493 -22856,CC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl,0,0.27794403,10538 -22886,Cc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1,0,0.12436686,21507 -22899,COC(=O)c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1,0,0.34302557,7432 -22907,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc(Br)c1O,0,0.45375594,4021 -22909,COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)nc2)C(C)C)cc1,0,0.22939263,13715 -22935,Cc1cc2nnn(-c3nnc(-c4ccccc4)c4ccccc34)c2cc1C,0,0.61450577,1516 -22938,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C(F)(F)F)c1)n2CC,0,0.17856903,17589 -22945,CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1,0,0.42254224,4762 -22965,C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O,0,0.30583695,9034 -23018,Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1,0,0.31271312,8704 -23030,COC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.11856899,21849 -23047,O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccccc1,0,0.19389446,16377 -23078,Cc1ccc(N2C(=O)N(CC(=O)NCc3ccc(Cl)cc3)C(=O)C2C)cc1,0,0.18837243,16829 -23081,Cc1ccccc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O,0,0.12846492,21239 -23082,Cc1sc2ncnc(OCC(=O)NC(C)C)c2c1C,0,0.25060725,12234 -23085,CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1,0,0.13269474,20984 -23110,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2)c1=O,0,0.24266149,12754 -23114,Clc1cnc(N/N=C/c2cccs2)c(Cl)c1,0,0.70711607,728 -23132,Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.26775363,11163 -23147,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCO)c1ccccc1,0,0.32521182,8169 -23154,Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C2COC(=O)C2=N)cc1,0,0.5456507,2357 -23161,C[C@@H](C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1)N1C(=O)C2CC=CCC2C1=O,0,0.18891665,16785 -23167,C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C,0,0.07417611,23631 -23178,CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.3065123,8998 -23185,CCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1,0,0.2876011,9984 -23197,Clc1ccccc1-c1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1,0,0.7361958,553 -23216,CC1CCCC(n2c(=S)[nH]c3ccccc3c2=O)C1C,0,0.26840046,11128 -23242,Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1,0,0.07677522,23577 -23258,COc1ccc(C(C)(C)C)cc1NC(=O)c1cncc(Br)c1,0,0.33838418,7625 -23293,COc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.31990924,8396 -23308,O=S(=O)(/N=C(\Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1,0,0.26680923,11222 -23320,COCCn1c(C)cc(C2=NNC(=Nc3ccc(Cl)cc3Cl)SC2)c1C,0,0.66508454,1040 -23330,Cc1c(NC(=O)C(C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.08881946,23218 -23347,CNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28755024,9988 -23388,CC(C)(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.14984487,19820 -23390,CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1,0,0.29726,9458 -23391,CCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.25994447,11638 -23413,CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc1,0,0.106675036,22491 -23418,COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC,0,0.4471794,4170 -23460,O=C(COC(=O)Cc1cccs1)Nc1ccc(F)c(F)c1F,0,0.06472299,23795 -23461,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1,0,0.19393633,16369 -23463,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07370089,23639 -23492,Cc1nnc(SC(C)C(=O)N2CCc3ccccc32)s1,0,0.20986244,15152 -23522,O=C(NC1C(=O)NNC1c1ccccc1)c1ccccc1,0,0.2742783,10753 -23547,CCN(c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1)C(C)C,0,0.27931833,10461 -23601,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1C,0,0.17519327,17858 -23608,CCN(Cc1ccccc1)C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.19896054,15979 -23638,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1,0,0.12395254,21534 -23650,Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1,0,0.26216593,11501 -23694,CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,0,0.09806045,22862 -23721,CCCNC(=O)Nc1nccs1,0,0.2815859,10334 -23728,O=C1CC(Nc2ccccc2)C(=O)N1CCc1ccccc1,0,0.1990832,15970 -23730,COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1,0,0.19725245,16126 -23764,Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)cc1,0,0.22031647,14384 -23775,Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C,0,0.3825601,5997 -23813,CN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.06191666,23831 -23830,CN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O,0,0.38459855,5921 -23848,Cc1cc(C(=O)OCC(=O)Nc2ccccc2F)c(C)o1,0,0.16184817,18886 -23854,O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1,0,0.4768455,3548 -23868,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN)c1,0,0.20331869,15654 -23910,CCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2c1c(C)nn2CCC#N,0,0.52083534,2764 -23917,COC(=O)N/N=C(\C)c1ccccc1Br,0,0.47058168,3681 -23920,CC(C)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.17684093,17727 -23925,CC/C(O)=C(\C#N)c1nnc2n1CCCCC2,0,0.18508096,17092 -23959,Cc1ccccc1NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.36278826,6631 -23960,O=C(ONC(=O)c1cccs1)c1cccc(Br)c1,0,0.17602111,17795 -23969,CC(NC1=NCCC1)c1ccc(F)cc1,0,0.17862937,17583 -23974,COc1ccc2c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(Cc3ccco3)c(=O)c2c1,0,0.5771253,1959 -23975,COc1cc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc(OC)c1OC,0,0.36216646,6649 -23993,CCOC(=O)C1CCN(C(=O)c2cccnc2Cl)CC1,0,0.18648224,16975 -23999,CC(C)CNC(=O)COC(=O)c1cncc(Br)c1,0,0.17813274,17632 -24005,COc1cc(OC)c(C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.36607516,6509 -24014,Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.38350078,5964 -24022,Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cc(=O)[nH]3)n2)cc1,0,0.23356593,13411 -24037,COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2,1,0.8002383,286 -24043,COc1ccc(N2CCN(Cc3ccc(Br)s3)CC2)cc1,0,0.33616552,7714 -24074,COC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OCc1ccccc1,0,0.24833079,12382 -24076,COc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.25406677,12017 -24090,C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.09184777,23103 -24106,COc1cc(C=O)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.5571178,2181 -24131,Cc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1C,0,0.14411324,20223 -24177,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(Cl)c1,0,0.23820683,13059 -24194,CCn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.1917834,16556 -24212,O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1,0,0.57845104,1944 -24241,COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl,0,0.3776847,6148 -24243,O=C(NCCN1CCOCC1)Nc1ccccc1,0,0.20847432,15239 -24245,O=C(O)CC1S/C(=N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC1=O,0,0.5751971,1979 -24264,Cc1cc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(C)c1,0,0.21426214,14824 -24276,COC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.35472226,6927 -24278,COc1ccccc1N=C(C)C1=C(O)COC1=O,0,0.4086033,5180 -24289,COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.48247686,3453 -24298,CCN(CC)CCN(C)Cc1ccc(Br)cc1,0,0.22496301,14039 -24308,C=C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.1650435,18638 -24325,O=C1CCCC/C1=C/Nc1ccc(C(=O)O)cc1,0,0.27958682,10450 -24332,O=C(O)c1ccc(NCc2ccncc2)cc1,0,0.10659402,22494 -24344,Cc1ccc(N2CN=C(c3ccccc3)NC2=S)cc1,0,0.57202715,2016 -24357,Cc1cc(O)c(C=Nc2ccc(Cl)cn2)c(=O)o1,0,0.57247984,2012 -24395,CC(NC(N)=O)C(=O)OCc1ccc(Cl)cc1Cl,0,0.16919008,18322 -24404,COc1ccc(/C=C/C(=O)O)cc1OC,0,0.38318768,5976 -24410,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.15467414,19418 -24417,CCc1nnc(NC(=O)NC(C)(C)C)s1,0,0.15150535,19682 -24420,CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,1,0.59347737,1753 -24422,Cc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1C,0,0.29549533,9554 -24424,CCc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3,0,0.70523036,740 -24442,COc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1,0,0.32027334,8384 -24456,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.18597408,17020 -24468,CCOC(=O)N1CCN(CC(=O)Nc2cccc(Br)c2)CC1,0,0.10640238,22501 -24481,CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1,0,0.1275674,21293 -24543,CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O,0,0.2053321,15483 -24550,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.19854765,16014 -24568,Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)c(C)cc1Br,0,0.6447523,1223 -24586,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.081618436,23450 -24588,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSC)c1C,0,0.1944556,16329 -24593,O=C(O)C(=O)/C(=C\c1ccccc1)c1ccc2ccccc2n1,0,0.49408868,3241 -24604,Cc1cccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.12913172,21197 -24634,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCCCn1ccnc1,0,0.12671238,21350 -24642,CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,0,0.236041,13194 -24652,C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1,0,0.25097772,12192 -24668,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1,0,0.11747521,21915 -24682,CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.114725485,22084 -24691,CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.13511059,20848 -24704,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCCCC1,0,0.26514634,11324 -24718,COCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.19050474,16660 -24734,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C)c2C)n1,0,0.08769365,23264 -24756,N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.11964634,21781 -24762,Cc1cc(C)cc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.08789305,23251 -24767,CCC(C)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.22954203,13704 -24783,CC(C)O/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.24147974,12849 -24790,CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl,0,0.20095922,15829 -24801,CCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC,0,0.060190056,23855 -24811,Cc1cnc(C(=O)OCC(=O)NCCc2ccccc2)cn1,0,0.105991155,22523 -24820,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1,1,0.52203596,2742 -24823,COc1cc(-c2nnc(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc(OC)c1OC,0,0.1697851,18267 -24824,COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.38213864,6007 -24829,COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc(C(=O)O)c1C,0,0.12852442,21237 -24855,COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc21,0,0.22065654,14354 -24867,CC(CC(=O)Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.49944392,3142 -24873,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,0,0.2650874,11327 -24881,COc1ccc(C2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2)cc1,0,0.44123352,4331 -24891,O=P(N1CCCCC1)(N1CCCCC1)C(Cl)(Cl)Cl,0,0.26756346,11175 -24951,COC(=O)c1sc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C,0,0.36995354,6395 -24956,COc1ccc(CNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1,0,0.19241887,16502 -24968,Cc1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.20562543,15458 -24985,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)cc(C)c2)c1C,0,0.5461462,2350 -24999,COc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1,0,0.14702888,20010 -25004,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OC)cc1,0,0.15028863,19781 -25009,Cc1ccc(NC(=O)N2CCOCC2)c(C)c1,0,0.15979283,19028 -25025,C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.14914572,19865 -25051,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.40921664,5162 -25063,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCC(C)C,0,0.12893966,21206 -25065,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1,0,0.086406104,23305 -25078,Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(OCCC(C)C)cc1,0,0.6008791,1667 -25094,CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)s1,0,0.19791068,16079 -25153,COC(=O)c1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)o1,0,0.26870593,11110 -25174,Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1,0,0.21396346,14856 -25176,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1,0,0.15536287,19364 -25228,COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1,0,0.36113027,6679 -25231,COc1ccc(OC)c(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c1,0,0.14915381,19864 -25232,COC(=O)CNC(=O)COc1ccccc1,0,0.1808993,17424 -25237,COCC(C)NS(=O)(=O)c1ccc(C)cc1,0,0.23110065,13585 -25238,CCC(CC)NC(=O)c1ccc2nc[nH]c2c1,0,0.2783777,10513 -25251,Cc1cc(C)nc(N/N=C/C(Cl)=C/c2ccccc2)n1,0,0.7754621,383 -25253,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15315571,19555 -25272,COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)cc(OC)c1OC,0,0.16521962,18624 -25275,COCCNC(=S)N/N=C/c1ccccc1C(=O)O,0,0.40722233,5217 -25343,CC(C)(C)C(=O)COC(=O)c1ccccc1O,0,0.18785003,16865 -25358,CCN(CC)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.1544691,19438 -25368,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22895087,13742 -25373,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.1699854,18251 -25375,CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,0,0.1935554,16404 -25391,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)nc1C,0,0.23391163,13385 -25396,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.13804665,20643 -25405,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1,0,0.21819091,14517 -25408,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.20249115,15712 -25418,CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O,0,0.3134385,8669 -25428,Cc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1,0,0.6936735,824 -25443,NC(=O)CC1SC(N)=NC1=O,0,0.15265274,19599 -25444,OCC(O)C(O)C(O)C(O)C1NCCS1,0,0.26082897,11583 -25450,Cc1ccnc2nc(C(=O)Nc3nnc(CC(C)C)s3)nn12,0,0.23409246,13364 -25452,Cc1ccccc1OCc1nnc(SCc2cc(=O)[nH]c3ccccc23)o1,0,0.20709227,15345 -25456,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)Nc2cc(F)ccc2C)C1,0,0.40695858,5225 -25461,CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)n1,0,0.17858309,17587 -25487,Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.6611049,1068 -25501,COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1,0,0.24649414,12515 -25505,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1,0,0.61139196,1554 -25546,CCCNC(=O)CN1C(=O)NC2(CCCc3cc(OC)ccc32)C1=O,0,0.17053467,18212 -25548,Cc1cccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)c1C,0,0.44609183,4187 -25565,CCOc1ccc2nc(NC3=NC(C)(C)C=C(C)N3)nc(C)c2c1,0,0.4767089,3552 -25568,CC1=Nc2ccccc2/C1=C\c1nc(-c2ccccc2)oc1O,0,0.6278682,1395 -25574,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1F,0,0.15308397,19561 -25607,CC(=O)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.15941574,19049 -25664,COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O,0,0.8114939,255 -25673,N#CCCn1c(=S)[nH]c2ccccc21,0,0.2254211,14005 -25679,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.15574825,19332 -25683,Cc1nc(C)c(C(=O)N/N=C/c2cn(C)c3ccccc23)s1,0,0.5666452,2072 -25712,COCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21,0,0.15415336,19465 -25732,Clc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1,0,0.23869725,13026 -25737,Cc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.28573737,10085 -25762,CCC(C)C(=O)Nc1ccc(OC)cc1OC,0,0.12625213,21383 -25769,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)O)c1C,0,0.17851974,17593 -25773,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.44179103,4311 -25796,COC(=O)CNC(=O)c1ccc(C)s1,0,0.18325469,17241 -25819,CC1=C(C)CC(C(=O)Nc2ccc(C(N)=O)cc2)C(C(=O)O)C1,0,0.27357134,10793 -25837,CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1,0,0.24156101,12838 -25844,Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.9462002,23 -25857,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(Cl)cc1,0,0.17809933,17634 -25862,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(F)c1F,0,0.06971383,23720 -25864,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.07357672,23644 -25876,O=C(COC(=O)c1ccc(Br)o1)NCc1cccs1,0,0.06289531,23813 -25877,O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc(O)cc2o1,0,0.42604202,4681 -25883,COC(=O)[C@H](C)NC(=O)COc1ccccc1,0,0.16853146,18376 -25888,O=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.17139539,18140 -25895,Cc1cccc(S(=O)(=O)NCC2CCCO2)c1,0,0.16209386,18862 -25905,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1,0,0.19179404,16554 -25927,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.097226016,22893 -25938,COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)cc1OC,0,0.3850359,5904 -25952,CN(CC(=O)Nc1ccc(F)c(F)c1F)C1CCCCC1,0,0.10813695,22407 -25974,COC(=O)CNC(=O)c1cccs1,0,0.17117397,18159 -25996,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)c1,0,0.09683773,22909 -26001,CC(C)CNC(=O)NC(=O)COc1ccc(C=O)cc1,0,0.24433964,12667 -26026,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1,0,0.10686023,22480 -26039,COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)N(C)C,0,0.33718228,7672 -26056,COc1ccc(C)cc1NC(=O)COC(C)=O,0,0.14243667,20337 -26059,CCCCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.20340939,15645 -26068,CC(C)Oc1ccc(C(=O)NCc2cccs2)cc1,0,0.22082357,14337 -26084,Cc1cc(C)cc(OCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.36582583,6520 -26086,N#CC(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2[nH]1,0,0.43492094,4467 -26097,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C#N)cc1)CC2,0,0.3853696,5890 -26109,COC(=O)C(NC(=O)Nc1ccccc1OC)C(C)C,0,0.097159535,22898 -26125,CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.14071241,20461 -26160,CCc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.14120813,20421 -26162,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl,0,0.11237667,22206 -26198,CCC(=O)Oc1ccc2c(=O)c(-c3ccc4ccccc4n3)c(CC)oc2c1C,0,0.59319174,1756 -26203,Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,0,0.43433666,4480 -26213,O=C(O)Cn1c(=O)cnc2ccccc21,0,0.07068437,23696 -26219,COc1ccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1,0,0.47389388,3617 -26233,COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl,0,0.39574257,5583 -26263,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1,0,0.14257216,20331 -26265,Cc1ccc(CNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1,0,0.23248816,13485 -26269,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1,0,0.046611585,23954 -26274,CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.2995659,9354 -26279,CN(C)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.25377414,12032 -26284,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1,0,0.20175523,15767 -26292,O=C(COC(=O)CCc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.19127186,16602 -26311,COC(=O)C(CC(C)C)NC(=O)CNC(=O)c1ccccc1C,0,0.08655865,23296 -26320,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.07628495,23587 -26334,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.17111745,18170 -26362,CN(C)CC(C)(C)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.17749,17690 -26373,COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.28017852,10409 -26377,CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,0,0.23964189,12960 -26386,Cc1c(NC(=O)C(C)OC(=O)Cc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.11104296,22258 -26389,O=C1OCC(CO)(CO)N=C1NNc1ccccc1Cl,0,0.18046363,17454 -26392,CC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.079965174,23499 -26409,O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.29925248,9369 -26421,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1,0,0.25793752,11770 -26429,O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1,0,0.19383228,16384 -26433,NC(=O)c1ccccc1SCC(=O)NCc1ccco1,0,0.1855489,17053 -26440,Cn1c(N)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c(=O)n(C)c1=O,0,0.0504444,23938 -26459,NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2,0,0.15097845,19725 -26473,O=C(O)Cc1csc(NC(=O)c2ccco2)n1,0,0.15344337,19535 -26522,O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1,0,0.6875651,862 -26533,COC(=O)C1=C(C)NC2=C(C1c1ccc(O)cc1)S(=O)(=O)c1ccccc12,0,0.6526131,1143 -26536,O=c1ncn(-c2cccc(F)c2)c2ncccc12,0,0.28504327,10131 -26564,C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC,0,0.44013003,4349 -26576,Cc1ccc(/S(C)=N/S(=O)(=O)c2ccc(C)cc2)cc1,0,0.29741287,9449 -26580,CNS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.28764293,9982 -26581,N#C/C(=C(/O)CN1CCCCC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.26209497,11505 -26587,Cn1c(N)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.2081143,15266 -26607,N#Cc1ccc(/C=N/N=C(N)N)cc1,0,0.510617,2934 -26635,COC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.1333859,20937 -26637,Cc1ccc(-c2csc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)OC(C)C)cc1,0,0.19056177,16653 -26644,c1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1,0,0.42536432,4696 -26692,Cc1ccc(-n2nnnc2SCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.2808136,10370 -26698,Cc1c(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CCC23C)cnn1C,0,0.39547098,5591 -26719,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)s1,0,0.24087335,12889 -26729,Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,0,0.351901,7050 -26731,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CCc1ccc(Cl)cc1,0,0.20968874,15161 -26732,O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Cl,0,0.36580452,6521 -26735,CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C,0,0.2684829,11121 -26743,COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccc(C)cc2)CC1,0,0.33056036,7940 -26746,CCCC(C(=O)n1nc(C)cc1C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.33547708,7747 -26752,C=CCn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.62606746,1412 -26754,COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1,0,0.41427845,5010 -26757,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1,0,0.17389983,17939 -26777,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1Cl)N2,0,0.22189055,14259 -26806,O=[N+]([O-])c1ccc(O)c(-c2nn[nH]n2)c1,0,0.38751742,5835 -26809,O=C(COc1ccc(Cl)cc1Cl)NC(=S)N1CCCc2ccccc21,0,0.40218464,5374 -26812,CCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,0,0.36647326,6489 -26815,COc1ccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)cc1,0,0.4965231,3193 -26826,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)cc1,0,0.4065831,5233 -26829,CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccccc1,0,0.51238257,2908 -26831,O=C1CC(c2ccc(Cl)cc2)CC(O)=C1C=NCc1ccc(Cl)c(Cl)c1,0,0.52668834,2653 -26836,Cc1cccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.41507527,4986 -26837,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)c1,0,0.23125963,13572 -26841,Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1,0,0.7204299,655 -26854,CC(C)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.41019535,5132 -26860,CCc1c(C)sc(NC(=O)CCc2ccc(OC)cc2)c1C(N)=O,0,0.38139412,6029 -26861,CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.32974795,7971 -26915,COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O,1,0.8816332,96 -26923,COC(=O)c1sccc1NC(=O)/C=C\c1ccc(Cl)cc1Cl,0,0.57192606,2019 -26956,Cc1ccccc1-n1c(SCC(N)=O)nc2sc(-c3ccccc3)cc2c1=O,0,0.4683011,3724 -27007,O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1,0,0.3067915,8983 -27027,Cc1ccc(C)c(S(=O)(=O)N2C(=S)NC(=O)C2CC(C)C)c1,0,0.28283334,10275 -27061,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)NC(C)(C)C)sc3c2)n1C,0,0.20388702,15606 -27089,CC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1,0,0.36500418,6553 -27101,CCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.25988394,11644 -27105,Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1,0,0.5092896,2960 -27115,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Cl)cc2)CC1)N1CCCCC1,0,0.17963028,17502 -27127,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.25632137,11864 -27137,CCc1ccc(C(C)NC(=O)/C=C/c2ccc(Br)cc2)cc1,0,0.52324104,2721 -27147,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(-n2nc3ccccc3n2)c1,0,0.46823782,3725 -27149,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1C,0,0.831643,200 -27153,CC(C)Nc1nc(NC(C)C)nc(N(C)N)n1,0,0.2760554,10649 -27156,COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1,0,0.57029456,2038 -27173,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1,0,0.2457123,12574 -27224,Cc1cc(Br)cc(C)c1NC(=S)NC(=O)CC(C)C,0,0.41003236,5137 -27264,CCOc1ccc(OCCNC2CCCC2)cc1,0,0.3690451,6420 -27269,CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1,1,0.67850024,942 -27272,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(Cl)cc2)s1,0,0.4194607,4861 -27276,CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.48520184,3406 -27286,O=C(COC(=O)C1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1ccccc1,0,0.15115246,19709 -27321,Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.54799294,2313 -27342,CCc1c(C(=O)OC)nnc2cc(C)nn12,0,0.22460273,14072 -27343,Cc1nn2c(-c3ccccc3)ccnc2c1-c1ccccc1,0,0.59188503,1772 -27364,CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1,0,0.20724145,15333 -27397,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.28083643,10367 -27402,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(C)s1,0,0.65321803,1139 -27404,COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c1C#N,0,0.4296269,4601 -27416,Cc1nnc(Nc2ccccc2)n(N)c1=O,0,0.27558342,10676 -27441,CC(C)NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.24062732,12902 -27458,COc1ccccc1NC(=O)c1sc2nc(Cc3ccccc3)cc(C(F)(F)F)c2c1N,0,0.81866306,235 -27474,Cc1ccccc1/C=N/NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.53852093,2453 -27483,O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccncc1,0,0.6557326,1113 -27501,Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl,0,0.34006843,7555 -27502,Cc1sc2nc(C)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(=O)c2c1C,0,0.41661897,4945 -27530,CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C,0,0.6395371,1277 -27550,Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.45922896,3905 -27601,CC(=O)OC1COC(N2CCc3cc(Br)c([N+](=O)[O-])cc32)C(OC(C)=O)C1OC(C)=O,0,0.1538264,19498 -27612,C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.1982016,16049 -27638,Nc1nc(Nc2ccc(Cl)cc2)n[nH]1,0,0.3165294,8546 -27644,CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1,0,0.5440799,2372 -27655,CCOC(=O)c1nn(-c2ccc(F)cc2)c(C)c1C(C)=O,0,0.21389858,14863 -27688,COc1ccccc1NC(=S)N(Cc1cn(C)nc1C)C1CC(=O)N(c2c(Cl)cccc2Cl)C1=O,0,0.1993592,15947 -27703,C/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)c(C)c1,0,0.3703121,6385 -27714,COc1ccc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1,0,0.27490595,10717 -27738,Cc1ccccc1C(O)c1ccncc1,0,0.2723538,10870 -27769,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(C)c2)cc1,0,0.43713307,4415 -27791,CCOP(=O)(OCC)C(NC(=O)c1ccccc1Cl)=C(Cl)Cl,0,0.30161783,9248 -27795,Cc1c(C(=O)NCc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,0,0.44463122,4231 -27809,COc1ccc(C(=S)Nc2ccc(N(C)C)cc2)cc1,0,0.4612276,3864 -27820,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1,0,0.15225437,19630 -27839,O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cccc(Br)c2)cc1,0,0.41341007,5034 -27842,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc3cc(C)ccc3nc2C)cc1,0,0.54298156,2387 -27877,Cc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1,0,0.28450972,10175 -27881,Brc1ccc(-c2cn3ccccc3n2)s1,0,0.28104997,10357 -27882,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.39952996,5465 -27890,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)cc3n2)s1,1,0.73284453,573 -27896,COc1ccc(N=C2S/C(=C\c3ccc(C)s3)C(=O)N2CC(C)C)cc1,0,0.71502674,678 -27910,COC(=O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.107452445,22447 -27923,CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.5677763,2062 -27942,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl,0,0.20093237,15831 -27962,C=CCSc1nn2c(=O)c3ccccc3nc2s1,0,0.26546502,11295 -27981,Cc1nc2ccc(N=NC3=C(O)CCCC3=O)cc2s1,0,0.5587338,2162 -27988,COc1cc(Br)c(C(C)NC(=O)c2ccccc2)cc1OC,0,0.29177928,9747 -27991,CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1,0,0.71398115,683 -27993,CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl,0,0.5784743,1943 -27997,Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1,0,0.5672917,2069 -28000,C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)c(Br)c1,0,0.48281237,3447 -28010,CC1(C)S/C(=N/N=C/c2cccs2)NC1=O,0,0.4446347,4230 -28022,Cc1ccc2c(c1)Sc1ccccc1CC2=O,0,0.46861628,3716 -28037,CCCCN1C(=O)/C(=C\c2ccco2)C(=O)N(CCc2ccccc2)C1=O,0,0.46724904,3742 -28038,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1,0,0.31683156,8531 -28060,Cc1cccc(/C=C2/S/C(=N/N=C3\CC4CCC3(C)C4(C)C)NC2=O)c1,0,0.75014067,492 -28077,Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)c(C)c1,0,0.4386806,4379 -28091,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.3241107,8225 -28093,CC(C)Cn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.27042553,10987 -28102,Cc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-],0,0.3848428,5911 -28106,CC(C)n1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccccc1,0,0.62748295,1399 -28144,COc1cccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)c1,0,0.48346305,3432 -28148,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccc(F)cc1,0,0.45858943,3920 -28162,COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.2804108,10395 -28164,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1,0,0.7708729,396 -28172,CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.6560446,1109 -28174,COc1ccc(C(=O)NN)cc1COc1ccc(Br)cc1,0,0.36377242,6585 -28178,Cc1cccc(NC(=S)NNC(=O)c2ccc(Br)o2)c1,0,0.2940361,9629 -28209,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2ccccc2F)n1,0,0.36968777,6402 -28216,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)CCC)cc2)cc1OCC,0,0.63651913,1305 -28229,CCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.24670774,12493 -28235,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1Cl,0,0.43603432,4441 -28242,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cn2)n1,0,0.40824997,5183 -28261,CCCN1C(=O)/C(=C/c2ccc(C)o2)SC1=Nc1ccc(OC)cc1,0,0.7269252,611 -28262,CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.120104425,21755 -28263,COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccccc1,0,0.7127276,688 -28305,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,0,0.5074765,2992 -28311,CCOc1nnc(C)c2c(C)n(-c3cccc(OC)c3)nc12,0,0.29049256,9818 -28319,CCc1cc(C(c2cccc(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1,0,0.515122,2852 -28325,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(OC)cc1,0,0.34726775,7255 -28329,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.35036445,7115 -28332,Cc1c(C(=O)NC(C)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,0,0.6304331,1370 -28344,COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C,0,0.6514113,1154 -28348,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccc(C)s1,0,0.4253778,4694 -28355,CCOc1ccc(N/N=C(/C#N)C(N)=O)cc1,0,0.31178445,8744 -28381,Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C,0,0.22355743,14151 -28434,O=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2,0,0.729807,593 -28440,O=C(CSc1nc2ccccc2o1)Nc1nncs1,0,0.20292388,15683 -28452,O=C(Oc1ccc(Cl)cc1)c1ccc2nccnc2c1,0,0.3760664,6206 -28463,COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O,0,0.16100699,18940 -28473,COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.15739037,19214 -28484,Cc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2,0,0.12172422,21671 -28498,CCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1,0,0.23367892,13402 -28533,CC1=C(C(N)=O)C(c2ccccc2F)NC(=O)N1,0,0.18522501,17074 -28535,COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.21124248,15053 -28536,Cc1cc(Nc2ccccc2Cl)n2nnnc2n1,0,0.28965765,9858 -28539,CCC(C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.20073953,15849 -28545,Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.62706167,1404 -28555,Cc1ccc(Cl)cc1N1CCN(Cc2cc3c(cc2O)CCC3)CC1,0,0.50388217,3064 -28558,Cc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)c1,0,0.16817687,18408 -28602,COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.23701933,13133 -28646,CC(C)(C)c1cc2ccccn2c1C=S,0,0.3769152,6174 -28648,O=c1ncn(-c2ccc(F)cc2)c2ncccc12,0,0.2701199,11009 -28668,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)c2)cc1,0,0.28302118,10260 -28690,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OC)cc2c1C,0,0.1974011,16109 -28691,CCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.22588402,13979 -28700,COc1ccc(C(=O)c2sc(Nc3ccccc3)c(C(=O)Nc3ccc(OC)c(OC)c3)c2N)cc1,0,0.78650856,336 -28732,CCN(c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1)C(C)C,0,0.12550926,21436 -28750,Cc1cccc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)c1C,1,0.4970538,3181 -28769,O=C(N/N=C/c1ccc(O)c(O)c1)C1c2ccccc2Oc2ccccc21,0,0.8212729,226 -28771,COc1ccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.23420556,13349 -28777,Cc1cc(=O)oc2c(C(=O)/C=C/c3ccccc3)c(O)ccc12,0,0.8376611,179 -28795,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1cccc(Cl)c1,0,0.332792,7859 -28802,Cc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1,0,0.26251912,11478 -28803,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)no1,0,0.29824358,9417 -28804,C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C(C)(C)C)c1,0,0.2734433,10800 -28818,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15169531,19670 -28844,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1,0,0.30315974,9178 -28846,C/C(=C\C(=O)O)C(=O)Nc1nccs1,0,0.25530958,11927 -28861,CC1=C([N+](=O)[O-])C(c2cccc(Br)c2)C2=C(N1)c1ccccc1C2=O,1,0.90066403,62 -28862,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,0,0.25897256,11696 -28868,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0,0.0692874,23728 -28871,Oc1cccc(O)c1O,0,0.28716263,10012 -28872,O=P(O)(O)O,0,0.28812715,9942 -28873,O=C(O)COc1ccccc1,0,0.19499756,16290 -28888,CCCCO,0,0.27863064,10496 -28898,ClC(Cl)(Cl)Cl,0,0.35793853,6812 -28916,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.39144143,5712 -28921,CCCC(CCC)C(=O)O,0,0.21763755,14552 -28927,CC(O)C(=O)O,0,0.27960828,10448 -28934,Cc1ncc[nH]1,0,0.28352058,10230 -28942,Oc1ccc(Cl)cc1,0,0.34350428,7414 -28944,Cc1cc(O)ccc1Cl,0,0.30307484,9187 -28965,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.2323674,13492 -28970,CC(C)O,0,0.31030187,8816 -28974,O=C(O)c1cc(O)c(O)c(O)c1,0,0.13704632,20714 -28995,CCCCCl,0,0.44453865,4234 -29013,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1,0,0.23032075,13636 -29017,CCNC(=S)NNC(=O)c1cccs1,0,0.26773256,11165 -29046,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccc(OC)cc2)c1=S,0,0.5043414,3060 -29086,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.36538416,6536 -29126,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.14779226,19962 -29127,O=C(Cn1cnc2ccc(Br)cc2c1=O)c1cccs1,0,0.29343542,9663 -29143,Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1,0,0.5819773,1900 -29144,CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2C)c(C)cc1C,0,0.39349815,5641 -29145,CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2)c(C)cc1C,0,0.38431767,5932 -29154,Cc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)C(F)(F)F)c1,0,0.29351282,9659 -29156,CO/N=C(\c1nonc1N)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.3145385,8619 -29172,Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1,0,0.21796763,14535 -29177,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,0,0.6172331,1493 -29187,O=C(COc1ccc(Cl)cc1Cl)N/N=C1\CCCc2ccccc21,0,0.50496155,3052 -29189,CCCCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1OCC,0,0.78340507,349 -29203,CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC,0,0.66668993,1027 -29206,N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1,0,0.641976,1255 -29219,C/C(=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1,0,0.67065626,987 -29242,COc1cccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)cc2OC)c1,0,0.76598865,422 -29251,Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.33469602,7773 -29255,CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(C)cc1C,0,0.31280848,8698 -29267,CCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21,0,0.29829165,9410 -29293,Cc1nc(S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)O)n[nH]1,0,0.5331623,2530 -29301,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C,0,0.22460811,14070 -29304,CCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3C)CO1,0,0.32581994,8148 -29309,OC1=C(O)c2nc3ccccc3nc21,0,0.61309636,1534 -29313,CC(=O)Nc1c(C)ccc2nsnc12,0,0.33053055,7941 -29314,COc1ccc(/C=C2/CCOC2=O)cc1,0,0.43318304,4503 -29324,Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1,0,0.20275216,15698 -29336,COCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12,1,0.9218123,44 -29356,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2nc[nH]c2c1,0,0.6802708,930 -29363,COc1ccc2[nH]cc(C(O)CN3CCC(C(N)=O)CC3)c2c1,0,0.26912463,11085 -29366,O=C(O)c1ccc(COc2ccc(/C=N/NC(=O)c3cccs3)cc2)cc1,0,0.283277,10243 -29398,COc1cc(NC(=O)CC2NCCNC2=O)cc(OC)c1,0,0.19989206,15912 -29416,Cc1ccc(SCc2[nH]nc3c2C2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1,0,0.20593013,15433 -29440,Cc1ccc2nc(NCC(=O)O)nc(-c3ccccc3)c2c1,0,0.5745003,1989 -29444,Cc1cc(=O)n2[nH]c(C(=O)O)nc2n1,0,0.09095099,23142 -29447,COc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.5799613,1923 -29454,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccc(F)cc1,0,0.49418217,3239 -29461,O=S(=O)(c1cccs1)N1CN(Cc2ccccc2)c2nc3ccccc3nc21,0,0.47402912,3614 -29470,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.39565745,5586 -29478,CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21,0,0.68354726,896 -29499,Cc1ccc(C)c(OCc2nnc(N)s2)c1,1,0.22929652,13721 -29504,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Nc1ccccc1OC,0,0.48341474,3434 -29509,Cc1ccc(C2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1,0,0.41838315,4892 -29518,O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccc(Cl)cc1,0,0.736076,554 -29532,Cc1cc(C)c[n+](-c2nc([O-])sc2C=O)c1,0,0.50025815,3127 -29630,CCOC(=O)c1cn(CC(=O)Nc2cccc(Cl)c2C)nn1,0,0.16522501,18623 -29632,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccccc1,0,0.29011327,9835 -29641,COC(=O)c1cc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc(C(=O)OC)c1,0,0.3371608,7675 -29673,COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC,0,0.3591277,6757 -29698,CSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2,0,0.4776847,3537 -29710,O=C(NCc1ccccc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.21185037,15007 -29737,COC(=O)c1cn(NC(=O)C2CCC(C(C)(C)C)CC2)c(=O)c2ccccc12,0,0.14039768,20492 -29741,COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1Cl,0,0.40934736,5158 -29749,O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)NCc1cccc(Cl)c1,0,0.52801853,2622 -29760,Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1C,0,0.38928252,5777 -29772,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.3043129,9119 -29799,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(Cl)cc1,0,0.52350867,2709 -29822,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2cccc(C(F)(F)F)c2)cc1C,0,0.21700609,14608 -29823,c1ccc(CNc2cnccn2)cc1,0,0.22451827,14081 -29833,COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.1998612,15913 -29845,COc1cnc(-c2ccccn2)nc1Sc1ccccc1Cl,1,0.8285063,207 -29850,OC(CNCc1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.49518418,3226 -29859,COc1cnc(-c2ccccn2)nc1Oc1cccc(Cl)c1,0,0.76447403,431 -29862,FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1,0,0.37331116,6302 -29883,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc(Cl)c2)n1,0,0.6251375,1417 -29885,Fc1ccc(-c2ccnc(=S)[nH]2)cc1,0,0.34359106,7410 -29899,CC(C)(C)c1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1,0,0.44164124,4318 -29905,COC(=O)c1sccc1NC(=O)CSc1cc(Cl)ccc1Cl,0,0.26798317,11151 -29909,O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1cccc(C(F)(F)F)c1,0,0.30609673,9021 -29918,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccccc2C)n1,0,0.5208551,2763 -29932,COc1cccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)c1,0,0.28271672,10281 -29941,O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl,0,0.4955525,3216 -29955,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,0,0.3301727,7952 -29958,O=S1(=O)C=C(SCc2cccc(Cl)c2)Nc2ccccc21,0,0.30437893,9116 -29973,CCOC(=O)Cn1nc(/C=C/c2ccc(OC)cc2)ccc1=O,0,0.51553535,2842 -29974,CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,1,0.48109472,3473 -29977,CCOC(=O)C(C)N1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.37341282,6297 -29979,O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1)CS2,0,0.30532223,9067 -29984,CCOC(=O)c1c(-c2ccccc2)cn2ccccc12,0,0.38687286,5861 -29987,CCNC(=O)O/N=C(\C)c1sc(-c2ccccc2)nc1C,0,0.33374855,7810 -30002,CCOC(=O)CSc1ncc(OC)c(Sc2ccc(Cl)cc2)n1,0,0.40744942,5209 -30031,COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.15933257,19055 -30038,O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1,0,0.267576,11173 -30043,Cn1nc(C(F)(F)F)c2cc(COc3ccc(F)cc3)sc21,0,0.5361444,2489 -30064,CO/N=C(/CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1,0,0.23797281,13075 -30074,CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1,0,0.31401286,8644 -30088,CCOC(=O)Cn1nc(/C=C/c2ccccc2)ccc1=O,0,0.4926334,3279 -30096,CCOC(=O)C(C)Sc1ncc(OC)c(Sc2ccc(Cl)cc2)n1,0,0.44858685,4134 -30105,COC(=O)c1ccccc1NC(=O)Oc1ccc(F)cc1,0,0.21908489,14458 -30121,c1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.6723348,977 -30124,COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,0,0.6113688,1555 -30137,Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1,0,0.5528166,2244 -30140,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccccc1Cl,0,0.62652403,1407 -30164,CSc1nc(Oc2ccc(Cl)cc2)c2sccc2n1,0,0.5631942,2112 -30188,FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12,0,0.7051861,741 -30226,Clc1cccc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1,0,0.3906856,5745 -30238,CN(C)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.55656475,2188 -30249,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)cc1,0,0.36516753,6548 -30250,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1,0,0.64547515,1217 -30266,Clc1ccc(-c2cnc(Oc3ccccc3)nc2)cc1,0,0.6046205,1627 -30276,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1,0,0.64685804,1201 -30283,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)Nc1ccc(F)cc1F,0,0.40153372,5388 -30289,Nc1c(-c2ccccc2)cnn1-c1cccc(C(F)(F)F)c1,0,0.5193174,2790 -30296,CCOC(CCNC(=O)c1cn(-c2cccc(C)n2)cn1)OCC,0,0.18746497,16887 -30344,Clc1cccc(Oc2ncc(CN3CCOCC3)s2)c1,0,0.34539717,7333 -30352,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(C)cc1,0,0.10883634,22374 -30367,CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.27941415,10454 -30396,FC(F)(F)c1nc2ccccc2n2c(-c3c(Cl)cccc3Cl)nnc12,0,0.67652816,952 -30405,Cc1ccc(C)n1-c1nccc(-c2cccs2)n1,0,0.4988191,3155 -30407,Cc1ccc(Oc2ncc(CN3CC(C)OC(C)C3)s2)cc1,0,0.3132948,8675 -30413,COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(C)cc3)C2=O)cc1,0,0.5299731,2581 -30415,COC(=O)c1nc2cc3c(cc2c(C)c1C(=O)OC)OCO3,0,0.49759904,3173 -30428,Nc1ccc(C#Cc2ccccc2)cc1,0,0.3990612,5477 -30430,CCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1,0,0.32201412,8320 -30457,CNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.31461915,8614 -30464,C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n[nH]c1=S,0,0.3451827,7342 -30467,CSc1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.31543943,8583 -30482,O=C1NC(=O)/C(=C\c2ccccc2Oc2ccc(F)c(F)c2)S1,0,0.54986423,2288 -30514,O=C(c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O)N1CCOCC1,0,0.23819412,13061 -30522,CN(NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)n1,0,0.40372738,5321 -30534,CNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1,0,0.43317282,4505 -30542,Clc1cccc(Oc2cnc3ccccc3n2)c1,0,0.38450253,5925 -30559,N#Cc1ccc(Oc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1,0,0.6912544,837 -30574,COC(Cc1n[nH]c(=S)n1-c1ccccc1)OC,0,0.19253552,16489 -30576,CNc1c2c(nn1C)CCCC2,0,0.18575232,17043 -30589,O=C(CSc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1,0,0.2574659,11799 -30593,O=C(CSc1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1,0,0.3527592,7019 -30632,Fc1ccc(N2CCN(c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n3)CC2)cc1,0,0.5094004,2957 -30644,Clc1ccc(Cc2ccccc2)nn1,0,0.2273652,13862 -30650,O=C(Nc1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.31897613,8441 -30670,O=C(N/N=C\c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.6311777,1356 -30676,CNC(=O)c1csc(-c2ccc(C)cc2)n1,0,0.3568638,6849 -30677,Cc1cc(Cl)ccc1Oc1nc(-c2ccc(F)cc2)ccc1C#N,0,0.71877646,661 -30679,N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1,0,0.6277302,1396 -30703,CC1CCCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])C1,0,0.61318773,1532 -30715,O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccnc1,0,0.3761777,6202 -30723,CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccc(C)cc2C)N=C1C,0,0.59551036,1735 -30738,C(=C/c1ccccc1)\C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.6521492,1146 -30743,COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1,0,0.18265322,17297 -30775,O=C(N/N=C/CCc1ccccc1)c1ccccc1,0,0.5513337,2269 -30781,CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.47777587,3535 -30811,CCOc1ccc(C(=O)CCc2nc3ccccc3s2)cc1,0,0.44625962,4185 -30818,O=C(CSc1ncccn1)n1c2c(c3ccccc31)CCCC2,0,0.2743105,10752 -30846,O=C(Nc1cccc(F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.20076114,15843 -30861,Cc1occc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.31607658,8559 -30865,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.22885387,13747 -30877,CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCC(C)C2,0,0.26085302,11579 -30896,CCOC(=O)/C=C/C(=O)N1CCc2ccccc21,0,0.3362592,7710 -30902,Cc1cc(C)c(NC(=O)C2C3/C=C\CCCCC32)c(C)c1,0,0.20376107,15617 -30924,CC(C)Oc1ccc(N2CC(C(=O)OCC(=O)NCc3ccccc3)CC2=O)cc1,0,0.11618667,21988 -30927,Cc1ccccc1-n1c(C)n[nH]c1=S,1,0.18481177,17110 -30954,O=C(Cn1cnc([N+](=O)[O-])c1)NCc1ccc(F)cc1,0,0.1859838,17016 -30963,COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCOCC2)cc1OC,0,0.4109488,5099 -30982,O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1,0,0.1770877,17712 -31001,Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1,0,0.54658765,2344 -31007,Cc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.38396087,5947 -31008,COC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1,1,0.6543698,1127 -31032,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1,0,0.7348231,559 -31036,COc1ccc(-n2cnc3sc(-c4ccccc4)cc3c2=O)cc1,0,0.61019415,1566 -31059,O=C(COc1ccccc1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1,0,0.31292865,8693 -31088,COc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1,0,0.46969604,3698 -31089,CCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1,0,0.16783719,18441 -31096,Cc1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)c([N+](=O)[O-])c1,0,0.28968963,9856 -31101,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.27654886,10629 -31118,Cc1ccc2c(n1)sc1c(-c3ccc(Br)cc3)c(C#N)c(N)nc12,1,0.8962787,68 -31154,Cc1ccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)cc1C,0,0.1454609,20116 -31159,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.33939725,7583 -31171,Cc1ccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)cc1,0,0.6598052,1078 -31184,COc1cc(C(=O)NCc2cccc3ccccc23)cc(Cl)c1OC,0,0.49085948,3311 -31203,O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)cc1,0,0.3037249,9151 -31261,Cc1cccc(NC(=S)NNC(=O)c2nn(C)cc2Cl)c1,0,0.37061134,6371 -31263,CN1/C(=C\C=Nc2ccccc2)C(C)(C)c2ccccc21,0,0.77569526,382 -31286,Clc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1,0,0.34084925,7530 -31302,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C,0,0.49602312,3204 -31305,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1,0,0.5494308,2295 -31315,N#CCSc1ncnc2c1cnn2CCO,0,0.048404705,23950 -31322,CCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.1989823,15977 -31336,Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.20783891,15283 -31355,COc1cc(-c2nnc(SCC3(c4ccccc4)OCCO3)o2)cc(OC)c1OC,0,0.28458893,10166 -31376,C=CCN(CC=C)C(=S)Nc1ccccc1,0,0.5263598,2659 -31386,Cc1ccc(NC(=S)NNC(=O)CCn2cc(C)cn2)cc1,1,0.26356074,11417 -31387,CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1,0,0.20869686,15223 -31400,Cc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1,0,0.77121526,393 -31405,Cc1ccc(C(C)C)c(OCCNC(=O)c2cncc(Br)c2)c1,0,0.38646778,5868 -31409,Cn1nnnc1SCc1ccccc1[N+](=O)[O-],0,0.23170549,13545 -31414,Cc1ccc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1[N+](=O)[O-],0,0.5019559,3096 -31418,CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1,1,0.41661406,4946 -31421,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OC)cc1,0,0.59656143,1724 -31427,O=c1c2ccccc2nc(SCc2ccccc2Cl)n1Cc1ccccc1,0,0.46598512,3765 -31441,CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,0,0.53438044,2514 -31457,CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O,0,0.46434173,3796 -31458,COc1ccc(CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1,0,0.46542418,3773 -31468,C(=C/c1nnc(-c2cccs2)o1)\c1ccccc1,0,0.7374474,549 -31504,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.08273064,23418 -31514,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1C,0,0.3471226,7263 -31521,CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC,0,0.44478586,4226 -31534,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2,0,0.57021713,2039 -31543,Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C,0,0.30734223,8953 -31547,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1C,0,0.1298765,21155 -31555,CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C,0,0.5590939,2157 -31561,COc1cccc(NC(=S)NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1,0,0.15056486,19758 -31573,O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1,0,0.38755494,5834 -31577,CCOCC(=O)Nc1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl,0,0.3141749,8639 -31584,CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1,0,0.51751715,2816 -31604,CCN(C(=O)c1ccc2c(OC)n(CC)nc2c1)c1ccc(OC)cc1,0,0.48372054,3429 -31618,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OCC)n2)s1,0,0.40275595,5357 -31633,COc1ccccc1CNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.30476534,9094 -31648,CCCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC,0,0.4899716,3324 -31649,COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C,0,0.7013293,766 -31665,Cc1ccc(C)c(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.12334552,21580 -31680,Cc1n[nH]c(C)c1N=Nc1cc(Cl)ccc1Cl,0,0.49103883,3308 -31695,O=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.06436254,23800 -31699,COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1C,0,0.5282702,2617 -31702,COc1cc(N/C=C\c2nnnn2-c2ccc(Cl)cc2)c(C(C)=O)cc1OC,0,0.6507655,1158 -31717,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.4935498,3257 -31727,COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1,0,0.5555632,2201 -31742,CCOc1cccc(SCc2noc(C(=O)NCCOC)c2C(=O)O)c1,0,0.11964524,21782 -31764,COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1,0,0.4996356,3137 -31774,COc1ccc(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1,0,0.12484372,21477 -31784,O=C(NNc1cccc(Cl)n1)Nc1ccccc1,0,0.2571974,11812 -31790,COCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.10817117,22404 -31797,Cc1ccccc1SCc1noc(C(=O)NCC2CCCO2)c1C(=O)O,0,0.049492914,23944 -31800,O=C(NCC1CCCO1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.09387174,23028 -31808,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.45946467,3899 -31819,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1,0,0.43481895,4470 -31821,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1,0,0.4426368,4280 -31823,Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.42120835,4798 -31835,O=C(NCc1ccco1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.29666236,9487 -31842,CCCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.068902455,23735 -31854,C=CCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.14425036,20212 -31860,C=CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.15351056,19531 -31868,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(-n2cnnc2)ccc1Cl,0,0.7442512,520 -31887,CCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OC,0,0.3328394,7854 -31912,OCCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.5345898,2509 -31946,Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c1C,0,0.21694161,14614 -31952,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3ccccc3)CC2)=C(O)C1,0,0.16849925,18383 -31983,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1,0,0.1932456,16427 -31993,CN(C)C(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1,0,0.16317141,18785 -32009,COc1ccc(OC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.26330552,11429 -32010,O=C1CC(c2ccccc2F)c2cc3c(cc2N1)CCC3,0,0.6482732,1184 -32018,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.17213549,18077 -32023,CCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.3064433,9004 -32032,COc1cccc(-n2cnc3sc(-c4ccccc4)cc3c2=O)c1,0,0.6132688,1530 -32055,COc1ccc(OCC(=O)NNC(=O)c2ccccn2)cc1,0,0.16794129,18429 -32061,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.28951666,9864 -32063,COC(=O)c1cccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)c1,0,0.1543776,19447 -32080,CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1,0,0.48336995,3435 -32083,C=CCNC(=O)CC(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.1925735,16485 -32120,Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccsc2)c1,0,0.1372667,20699 -32130,Cc1ccc(C)c(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.30016467,9323 -32135,Cc1cc(C)cc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.5296645,2591 -32160,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.2051886,15499 -32178,O=C(NCc1cccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.29631877,9503 -32186,CCCc1nnc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)s1,0,0.3952604,5597 -32215,CCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl,0,0.316488,8548 -32287,Cc1ccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.24648963,12516 -32290,Cc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1,0,0.2737187,10783 -32293,O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccco1,0,0.3977254,5531 -32294,COCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.3557514,6893 -32297,CCOC(=O)c1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.26982886,11032 -32353,Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1,0,0.6137476,1525 -32412,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.36610425,6507 -32470,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.61246634,1537 -32472,O=C(NNC(=S)Nc1ccccc1)c1ccco1,0,0.36538103,6537 -32478,CCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1,0,0.1618855,18882 -32507,CC(C)CNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.71676683,670 -32528,O=C(NCc1cccnc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1,1,0.6577489,1099 -32530,CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C,0,0.19323169,16428 -32531,CC(C)=CC(=O)Nc1nnc(-c2ccccc2)s1,0,0.30042958,9308 -32532,N#Cc1ccccc1CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.6903251,846 -32584,Cc1ccccc1NC(=O)c1csc2c1CCCC2,0,0.40396398,5307 -32587,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2C)cc1,0,0.27482277,10719 -32591,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)NC(=S)N1,0,0.57320076,2005 -32592,COc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.29988134,9340 -32600,Cc1ccc(-c2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2-c2ccccc2)cc1,0,0.24434218,12666 -32606,Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1,0,0.40579265,5260 -32608,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)c(C)cc2nc1Cl,0,0.6938772,822 -32636,COc1ccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)cc1,0,0.52041876,2772 -32680,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1,0,0.1967317,16163 -32690,C=CCNC(=S)Nc1ccccc1,0,0.441414,4325 -32702,Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.6027013,1651 -32710,Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.39502624,5603 -32769,COc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.2833601,10240 -32780,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc(OC)c1OC,0,0.20645198,15392 -32806,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccnc1,0,0.46845627,3718 -32811,Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1Cl)N1CCCCC1,0,0.495741,3207 -32823,Cc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)C)c(C(N)=O)c1C,0,0.25885284,11700 -32829,Cc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.1595441,19042 -32844,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc1OC,0,0.22577216,13987 -32854,Cc1cc(C)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.31459227,8615 -32859,Cc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1Cl,1,0.14748104,19983 -32881,CNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.2607379,11590 -32882,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.3580425,6808 -32885,CN(C)C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1,0,0.34076515,7537 -32929,CCCCNC(=O)C(=O)c1ccccc1NC(C)=O,0,0.1150508,22070 -32934,O=C(COc1ccccc1)Nc1cccc2c1CCCC2,0,0.22680101,13902 -32936,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.29485434,9582 -32939,C(=N/Nc1nc2ccccc2[nH]1)\c1cccs1,0,0.8219006,223 -32948,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccccc1)NC1CCCCC1,0,0.11368955,22139 -32956,COc1ccccc1C(OC(=O)c1cccs1)C(=O)NCC1CCCO1,0,0.14294101,20309 -32958,O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1,0,0.3284683,8035 -32966,O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.07773488,23552 -33037,CCCCn1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.061945997,23827 -33053,CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1F,0,0.21310098,14916 -33064,O=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1,0,0.35446665,6945 -33070,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccco3)C2=O)cc1,0,0.45186576,4064 -33083,CCCCCCC(=O)N/N=C/Cc1ccccc1,0,0.43610755,4439 -33096,Cc1ccc(-c2c(C#N)c(N)n(-c3ccccc3)c(=O)c2C#N)cc1,0,0.5271678,2641 -33107,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC,0,0.45741457,3939 -33119,N/C(=N\OC(=O)c1ccccc1Cl)c1ccccn1,0,0.27747172,10570 -33121,COc1ccc(N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3)CC2)cc1,0,0.27477688,10723 -33127,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)s1,0,0.72764874,606 -33142,O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1,0,0.47074574,3679 -33164,COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-],0,0.37263,6319 -33191,O=C(Nc1ccccc1)c1ccc2nsnc2c1,0,0.4097539,5145 -33221,Cc1ccsc1/C=C1\SC(N)=NC1=O,0,0.4612773,3863 -33225,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccccc2)cc1,0,0.12576962,21418 -33231,O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.17482227,17889 -33276,CCOc1ccccc1NC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.20049208,15870 -33302,Cc1ccc2cccc(NC(=S)NC(=O)c3ccccc3)c2n1,1,0.6589999,1089 -33306,O=c1[nH]c2ccc(Cl)cc2c(O)c1-c1ccccc1,0,0.7031786,751 -33328,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1,0,0.11380319,22127 -33383,CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1,1,0.7849838,344 -33387,CCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,0,0.42312342,4749 -33424,CCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1,0,0.31088963,8780 -33439,CCOC(=O)Cn1c(-c2ccc(Cl)nc2)nc2ccccc21,0,0.46426955,3798 -33441,N#CC(c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.34967804,7140 -33465,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.13769257,20667 -33474,CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1,0,0.36802283,6451 -33477,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.306024,9023 -33481,N#C/C(=C/c1ccc(F)cc1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.5267192,2651 -33492,O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(F)cc1,0,0.45147783,4070 -33499,Cc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1,0,0.4718015,3660 -33500,Cn1c(SCc2ccc(Cl)cc2Cl)nc(C(F)(F)F)cc1=O,0,0.27246836,10863 -33516,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.21267979,14948 -33521,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.2447919,12632 -33522,Clc1ccccc1CSc1snnc1-c1ccccc1,0,0.39564562,5588 -33537,CCOC(=O)C(=CNc1ccc(C)cc1C)C(=O)OCC,0,0.31536964,8588 -33545,FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccccc1,0,0.3292306,7998 -33600,CCC(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.20487629,15526 -33610,CN1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2F)CC1,0,0.21957578,14426 -33614,CN(NC(N)=O)c1ncc(C(F)(F)F)cc1Cl,0,0.25243574,12106 -33618,O=[N+]([O-])c1cccc(C(=Nc2ccc(Cl)cc2)NO)c1,0,0.35896137,6764 -33638,NC(=S)Nc1cnc2ccccc2c1,0,0.16808045,18413 -33641,O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1,0,0.32685852,8105 -33646,COc1nc(-c2ccccc2Cl)ccc1C#N,0,0.5223437,2735 -33687,FC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1,1,0.5494281,2296 -33701,N#Cc1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1N,0,0.4167001,4939 -33703,CC(C)CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.13651751,20757 -33705,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)nc2c1CCC2,0,0.49809825,3167 -33721,NC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.20041035,15877 -33730,C/C(=N\OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1,0,0.27010927,11010 -33732,COc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.538402,2457 -33734,CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1-c1ccccc1,0,0.48767167,3368 -33750,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccc(Cl)cc1,0,0.137121,20708 -33760,Cc1cccc(Oc2ncnc3onc(C)c23)c1C,0,0.38947016,5773 -33765,CN(C)/C=C/C(=O)c1ccccc1F,0,0.37743902,6154 -33768,O=C(Nc1ccccc1)c1n[nH]c(Cn2cncn2)n1,0,0.2009428,15830 -33781,Cn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O,0,0.5071173,2998 -33785,COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21,0,0.6340673,1333 -33806,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.20861024,15229 -33808,O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F,0,0.24891335,12344 -33840,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.43526328,4457 -33846,COc1cnc(-c2ccccc2)nc1Oc1ccccc1C,0,0.50977856,2953 -33849,N#Cc1ccc(CNc2cnccn2)cc1,0,0.21583961,14696 -33850,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,0,0.3427522,7448 -33853,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.32481456,8194 -33858,O=c1[nH]ncn1-c1cccc(C(F)(F)F)c1,0,0.30531472,9068 -33870,CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.3007385,9289 -33872,O=C(/C=C/Nc1ccccc1OC(F)(F)F)C(F)(F)F,0,0.4676389,3737 -33876,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1,0,0.6474138,1195 -33897,Nc1nc(Cl)cc(N2CCOCC2)n1,0,0.26458752,11356 -33905,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.53021365,2576 -33910,Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.19168004,16565 -33934,Cc1cc(OC(=O)c2ccc(F)cc2)c2nncn2n1,0,0.2125834,14959 -33938,COc1ccc(CNC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1,0,0.45131314,4075 -33944,O=[N+]([O-])c1ccc(C2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.39611858,5571 -33945,O=S1(=O)CCN(CCc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1,0,0.38196367,6011 -33953,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccccc1Cl,0,0.46817812,3727 -33978,CCOC(=O)COc1ccsc1C(=O)OC,0,0.17795801,17641 -33990,O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1,0,0.14814939,19935 -33993,O=C(c1ccc(Cl)cc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1,0,0.5252629,2675 -33998,O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1,0,0.5293849,2596 -34017,COc1ccc(C2CC(=O)CC(=O)C2n2cncn2)cc1,0,0.41993576,4842 -34028,Nc1nc(Cl)cc(Sc2ccc(F)cc2)n1,0,0.41887134,4877 -34034,N#CCC(=N)N1CCN(c2ccccc2Cl)CC1,0,0.2345049,13329 -34040,CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12,0,0.4415798,4321 -34061,Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1Cl,0,0.52828944,2615 -34062,CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.23821089,13058 -34076,COc1ccc(CNC(=O)c2csc(Cc3ccccc3)n2)cc1,0,0.34821153,7206 -34087,CCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21,0,0.30352932,9163 -34118,O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1,0,0.63527703,1318 -34137,Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)c(C)c1,0,0.5430761,2386 -34144,CN(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C1CCCCC1,0,0.17697978,17719 -34169,CCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.22386521,14131 -34178,O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1,0,0.18614028,17000 -34186,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1,0,0.5003626,3125 -34201,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2,0,0.31751305,8506 -34203,C=CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.65419894,1131 -34205,Cn1sc(NC(=O)c2ccccc2)nc1=O,0,0.23576456,13218 -34216,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.4635677,3817 -34232,O=C(O)c1ccc(SCc2cnc(Cl)s2)cc1,0,0.16619313,18555 -34234,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(O)c1,0,0.34713313,7262 -34236,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(Cl)cc1,0,0.47553572,3578 -34255,COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1,0,0.4390529,4373 -34260,Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1,1,0.7097845,709 -34266,O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1,0,0.4718685,3659 -34268,O=C(Nc1cccc(Cl)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.40802345,5190 -34276,CC(C)(C)c1nnc(NC(=O)NS(=O)(=O)c2ccccc2)s1,0,0.26289487,11458 -34292,CON/C=C(\C=Nc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5608694,2139 -34295,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.38550085,5886 -34299,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccc(Cl)cc1,0,0.57339907,2003 -34320,CN(C)/C=C/C(=O)c1ccc(Cl)cc1,0,0.38808998,5815 -34321,O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.5575209,2176 -34324,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.59511817,1739 -34373,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1,0,0.3158219,8567 -34407,CSc1nc(C)cc(/C=C\c2ccccc2)c1C#N,0,0.8062156,266 -34408,Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.6053487,1619 -34414,O=C(Nc1cc(Cl)cc(Cl)c1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.2053674,15479 -34416,CC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1,0,0.1992311,15957 -34434,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,0,0.1412239,20419 -34477,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cc(C)ccc2C)c(OC)c1,0,0.49330795,3265 -34481,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1,0,0.51277053,2900 -34486,CN(C)C(/C=C/Nc1ccc(C#N)cc1)=C(C#N)C#N,0,0.4988118,3156 -34502,CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2,0,0.513042,2892 -34509,Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.57880616,1939 -34514,CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C,0,0.6289478,1383 -34519,CNC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.410699,5108 -34534,O=C(NC1CCSC1=O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.32272658,8287 -34548,COc1cccc2c1C(=O)CC2NC(=O)C(F)(F)F,0,0.32901543,8012 -34549,O=[N+]([O-])c1cccc(C(=Nc2cccc(Cl)c2)NO)c1,0,0.3475427,7246 -34550,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1c(F)cccc1F,0,0.21423806,14826 -34573,O=C(N/N=C/c1ccccc1)c1sccc1OCc1ccc(F)cc1,0,0.6246864,1422 -34591,O=C(N/C=C/c1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.6376557,1291 -34598,O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OCCO2,0,0.29375878,9645 -34620,CCOC(=O)c1c(-c2ccc(Cl)cc2)cn2ccccc12,0,0.48869136,3346 -34621,COc1ccc(CSc2nc(CSC)cc(N3CCOCC3)n2)cc1,0,0.28826517,9934 -34623,S=c1nc[nH]c2c1[nH]c1ccccc12,0,0.3674118,6463 -34624,O=C(Cc1ccccc1)NCCS(=O)c1ccc(Cl)cc1,0,0.18904239,16777 -34625,O=C(Cc1ccc(Cl)cc1)NCCS(=O)c1ccc(Cl)cc1,0,0.25314248,12069 -34641,CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2cc(Cl)cc(Cl)c2)cn1,0,0.51246643,2906 -34699,Cc1cc(C)cc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.46976542,3695 -34715,Cc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C,0,0.40904778,5167 -34719,NC1=NC(=O)/C(=C\c2cccs2)S1,0,0.44505304,4217 -34740,Nc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1,0,0.27191836,10899 -34752,CCN(CC)CC(=O)NN=C(c1ccccc1)c1ccccc1,0,0.4936637,3254 -34755,O=C1NC(=O)/C(=C/c2ccccc2Oc2ccc(Cl)cc2)S1,0,0.7611731,444 -34758,Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,0,0.6006847,1671 -34765,COc1ccnc(NCc2cccc(C(F)(F)F)c2)c1C#N,0,0.5552815,2206 -34785,Cc1ccc(NC2OC(C(O)CO)C(O)C2O)cc1[N+](=O)[O-],0,0.18192598,17360 -34792,Clc1ccc(OCc2cc(-c3ccccc3)no2)cc1Cl,0,0.42513546,4704 -34811,CCOC(=O)c1nnc(-c2ccccc2)nc1NC,0,0.1293163,21185 -34826,O=Nc1c(O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.67430997,966 -34836,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1,0,0.3181095,8481 -34839,O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2,0,0.20102729,15822 -34908,COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)c1,0,0.20120075,15811 -34927,Cc1cccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c1,0,0.59398806,1749 -34928,CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.30917647,8864 -34937,O=c1[nH]nc(Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc12,0,0.6505771,1161 -34960,CCOC(=O)c1c(C)[nH]c(O)c1C=Nc1ccccc1,0,0.563314,2108 -34963,NC(=O)C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.35092282,7089 -34969,N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.25396436,12022 -34986,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.16448808,18682 -35007,O=Nc1c(O)n(Cc2cccc(Cl)c2)c2ccccc12,0,0.5873533,1830 -35010,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl,0,0.1724382,18050 -35011,Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.3053241,9066 -35014,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1,0,0.68050015,928 -35022,COc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1,0,0.22550373,13999 -35027,COC(Cc1nnc(SC)n1-c1ccccc1)OC,0,0.20563789,15456 -35040,Cc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1,0,0.472866,3634 -35043,Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C)s2)cc1,0,0.21133187,15052 -35048,O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.16213445,18859 -35049,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1,0,0.26951608,11056 -35050,Cc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1,0,0.22550373,14000 -35060,N/C(COc1ccc(Cl)cc1)=N\NS(=O)(=O)c1ccccc1,0,0.29279745,9695 -35062,O=C(O)CSC(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.100397475,22768 -35078,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1,0,0.4977476,3171 -35098,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,0,0.4105924,5116 -35114,Cc1cccc(C)c1NC(=O)C1=C(O)c2ccccc2N(C)S1(=O)=O,0,0.4043427,5295 -35139,Cn1c(CNS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S,0,0.10463822,22593 -35161,CCC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.20871983,15221 -35168,Cc1ccc(S(=O)(=O)c2c(C)cc(-c3ccccc3)[nH]c2=O)cc1,0,0.60087967,1666 -35169,O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1,0,0.16939372,18307 -35170,O=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.41575125,4970 -35173,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2353524,13252 -35178,Cc1cccc(C)c1Oc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.558508,2164 -35184,O=C1c2cccnc2Nc2ccccc2N1CCCF,0,0.3676239,6459 -35191,CNC(=S)Nc1ccc2nc(C)c(C)nc2c1,0,0.48822156,3354 -35194,Cc1ccc(S(=O)(=O)CC(C)(O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.33333725,7829 -35200,COCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.39125612,5720 -35209,Cc1ccc2ncc([N+](=O)[O-])n2c1,0,0.2799186,10433 -35210,FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1,0,0.47485313,3593 -35235,COc1cccc(-n2c(C)nn(C)c2=O)c1,0,0.30859962,8894 -35260,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(OC)cc1,0,0.62359846,1443 -35303,Clc1ccccc1Oc1cnc2ccccc2n1,0,0.39207685,5684 -35316,COc1cc(O)oc1C=Nc1ccc(Cl)cc1,0,0.5845236,1872 -35318,CON/C=C(\C=Nc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5863512,1849 -35327,COc1cccc(-c2cc(C(F)(F)F)n3ncc(S(=O)(=O)c4ccccc4)c3n2)c1,1,0.67367685,970 -35332,Cc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1,0,0.4441613,4245 -35342,CC[n+]1c(S(=O)(=O)[O-])ccc2ccc(C)cc21,0,0.4170766,4930 -35360,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1,0,0.4582251,3927 -35381,C(=N/Nc1nc2ccccc2s1)\c1cccs1,0,0.74870175,498 -35388,Cc1cccc(C(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)c1,0,0.23587294,13209 -35393,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1,0,0.37307656,6311 -35396,COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O,0,0.8523578,143 -35408,COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.6949623,811 -35465,Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.62725526,1402 -35475,Cc1occc1C(=O)N/N=C/c1cccnc1,0,0.37735537,6157 -35476,O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccccn1,0,0.400765,5413 -35480,CC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.37619796,6199 -35482,Cn1c(/C=N/NC(=O)c2ccccc2)nc2ccccc21,0,0.7695594,404 -35497,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.22304456,14189 -35499,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1,0,0.3497484,7138 -35501,C/C(=N\NC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccco2)c1,0,0.28821108,9937 -35502,CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1,0,0.5561814,2194 -35509,CCc1ccccc1OCCCOc1ccc(OC)cc1,0,0.27529648,10688 -35515,Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1,0,0.73351556,567 -35548,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1,0,0.1176327,21903 -35559,NNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.51970387,2782 -35567,CN1CCC(=NNC(=O)c2ccco2)CC1,0,0.29985002,9342 -35568,CCCCCCCCCc1nc(N)n[nH]1,0,0.27771246,10557 -35578,CC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.62335837,1447 -35583,CSc1ncc(/C=C2/C(=O)NC(=O)N(C)C2=O)cn1,0,0.5032333,3073 -35589,Cc1ccccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.3545458,6940 -35593,CCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.28200337,10314 -35614,Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-],0,0.8214727,224 -35617,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1,0,0.3183031,8468 -35623,CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCc2ccco2)cc1,0,0.28472948,10149 -35640,Cc1ccccc1-c1cc(-c2ccccc2O)on1,0,0.45413062,4010 -35659,COc1ccc(/C=C(/NC(C)=O)C(=O)O)cc1,0,0.14291263,20312 -35660,COc1ccc(/C=N/NC(=O)c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.5252732,2674 -35681,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)c1,0,0.46415764,3802 -35683,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1,1,0.7350196,557 -35702,CCN(Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1,0,0.28756127,9986 -35717,Cc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.276903,10605 -35721,COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(C)c(C)c3)c2)cc1,0,0.39168134,5703 -35725,Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.2825631,10290 -35735,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1,0,0.20376305,15616 -35741,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1C,0,0.15680553,19255 -35745,Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C,1,0.38743815,5839 -35774,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccs1,0,0.2131674,14910 -35776,COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2,0,0.44559285,4205 -35785,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1,0,0.50042707,3122 -35786,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.19605838,16216 -35830,Oc1ccc(N=Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1,0,0.63100624,1361 -35844,CCOc1ccccc1OCCOc1ccccc1CC,0,0.2845505,10168 -35846,O=c1[nH][nH]cc1C=Nc1ccccc1O,0,0.49226823,3283 -35854,Cc1ccc(-c2cc(N)n3nc(-c4ccc(C)cc4)cc3n2)cc1,0,0.57355607,2001 -35877,CC1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.29532388,9561 -35881,O=C1Nc2ccccc2S/C1=C/Nc1cccc(Cl)c1,0,0.6307927,1363 -35884,CCOc1cc(C2CC(=O)c3c(ccc4ccccc34)N2)ccc1O,0,0.6819175,916 -35913,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-],0,0.23891288,13002 -35944,CCc1ccc2c(c1)/C(=N/N(C)C(=S)NC)C(=O)N2,0,0.4108479,5102 -35951,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1,0,0.25771388,11783 -36008,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3)CC21,0,0.72158116,646 -36013,COc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.6608837,1071 -36032,COc1cc(OC)cc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.3837067,5951 -36042,COc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br,0,0.43287838,4517 -36051,CC(=O)/C=C1/SC=C(c2ccc(Br)cc2)N1c1ccccc1,0,0.6889401,853 -36056,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,0,0.4104946,5121 -36073,Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2,0,0.41080397,5104 -36083,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccccc1,0,0.2597975,11649 -36085,O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1,0,0.27579275,10668 -36086,O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1,0,0.5006548,3117 -36102,CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21,0,0.4999058,3131 -36110,O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2cccc(Cl)c2)o1,0,0.6098046,1571 -36131,Brc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.5532922,2230 -36152,NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1,0,0.27908826,10475 -36173,Cc1cccc(OCCCC(=O)Nc2ccc(Br)cc2)c1,0,0.3466646,7288 -36178,O=C(/C=C/c1cccs1)Nc1nc(-c2ccccc2)cs1,0,0.6726462,974 -36183,CC1C/C(=N/NC(=O)c2cccc(F)c2)c2ccc(O)cc2C1,0,0.6659924,1031 -36195,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCO,0,0.19088148,16626 -36205,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S,0,0.39445597,5617 -36208,COc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC,0,0.3385023,7621 -36213,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.68748295,868 -36235,O=[N+]([O-])c1cc2c(cc1/C=N\NS(=O)(=O)c1ccccc1)OCO2,0,0.40783745,5194 -36237,CCNC(=S)NNC(=O)c1cccc(Br)c1,0,0.26214725,11502 -36288,Cc1ccccc1NC(=O)/C(C#N)=C\c1cccnc1,0,0.46970695,3697 -36290,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1,0,0.25435394,11992 -36305,CNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.25126064,12179 -36316,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1,0,0.5392161,2443 -36319,Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1,0,0.3365345,7698 -36333,Cc1ccc(N2CCN(/N=C/c3cccs3)CC2)cc1,0,0.29573193,9533 -36338,COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1O,0,0.48485532,3410 -36342,C(=N\N1CCN(c2ccccc2)CC1)\c1cccs1,0,0.3430424,7431 -36348,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1,0,0.69659483,798 -36369,CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.5199188,2778 -36385,N#CCc1nn(-c2ccccc2)c(N)c1C#N,0,0.36885473,6429 -36400,O=C(/C=C/c1ccccc1)NCCSCc1ccccc1Cl,0,0.30528542,9070 -36430,O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2,0,0.2683971,11129 -36436,Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-],0,0.5362074,2486 -36438,Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1,0,0.33351856,7818 -36442,COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1Br,0,0.23358668,13409 -36449,Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccccc3)SC2=S)n1,0,0.62948436,1377 -36469,O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1,0,0.37692472,6173 -36477,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C)CC1,0,0.13711852,20709 -36482,NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.09021794,23173 -36504,CC(/C=C1\SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1,0,0.690936,843 -36511,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NCc1cccnc1,0,0.3707219,6369 -36518,C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1,0,0.6333018,1340 -36538,CC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1,0,0.11205455,22217 -36545,C=CCOc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1,0,0.32518682,8171 -36579,Cc1[nH]c(=O)c(C(=O)/C=C/c2ccccc2)c2c1CCCC2,1,0.78039837,359 -36582,Cc1nc(N/N=C/c2ccccc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-],0,0.7581962,456 -36604,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,0,0.30403513,9131 -36611,O=C(NC(=S)NCCN1CCOCC1)c1ccccc1Cl,0,0.3652469,6544 -36615,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC,0,0.28737924,10000 -36616,O=C(NC(=S)NC1CCSC1=O)c1ccccc1Cl,0,0.32632294,8122 -36629,COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.18712232,16919 -36673,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1C,0,0.21160525,15025 -36676,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.24151182,12843 -36684,Cc1ccccc1/C(N)=N/OC(=O)N1c2ccccc2Sc2ccccc21,0,0.5750977,1981 -36693,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc2ccccc2n1,0,0.6656143,1036 -36698,Cc1nn(CC(=O)NCc2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.2170055,14609 -36709,CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.2327964,13468 -36760,COc1ccc2oc3ccc(OC)cc3c(=O)c2c1,0,0.62367356,1441 -36765,CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.25167716,12150 -36766,CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1N1CCOCC1,0,0.27965286,10443 -36769,CCN1CCC(Nc2cccc(F)c2)CC1,0,0.2312487,13573 -36773,Cc1ccccc1NC(=S)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,0,0.31434602,8630 -36776,CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1,0,0.41981772,4847 -36780,CC(C)(C)C(=O)NC(NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl,0,0.22122727,14301 -36784,CCOc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-],0,0.6849129,889 -36797,Cc1cccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.30874375,8884 -36804,CCCCC(=O)NC1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.11837156,21858 -36807,COc1ccc(C(=O)NC(Oc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.3314733,7902 -36828,CCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C,0,0.22018893,14393 -36830,CCC(=O)NC(NC(=O)CC)C(Cl)Cl,0,0.1581892,19144 -36844,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3ccccc3C2)ccc1C,0,0.39306313,5654 -36845,Cc1c(Cl)cccc1NC(=S)NCC(C)C,0,0.36542255,6533 -36871,Cc1cc([N+](=O)[O-])c(NCCCCCCO)c([N+](=O)[O-])c1,0,0.3641216,6578 -36892,O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.33269778,7861 -36898,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1,0,0.5056504,3028 -36909,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)NC2CCCCC2)cc1,0,0.19804968,16068 -36912,CC(NC(=O)c1ccccc1Br)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.24633253,12521 -36924,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.18822853,16838 -36928,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)c1,0,0.15427198,19455 -36944,C/C(=C\C(=O)c1ccc(C)cc1)NCc1ccc(F)cc1,0,0.48790908,3360 -36950,CC(C)NC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)O,0,0.23956883,12964 -36972,Cc1cc(C)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.3285981,8028 -37018,C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1,0,0.303532,9162 -37032,Cc1ccccc1C(=O)NC(=S)NCC(=O)c1ccccc1,0,0.2891218,9879 -37040,Cc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12,0,0.49443442,3234 -37045,CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1,0,0.2169492,14612 -37059,COc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1OC,0,0.51206785,2913 -37066,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.28312278,10254 -37069,COc1ccc(NC2=CC(=O)CC(c3ccc(C)cc3)C2)c(OC)c1,0,0.68252695,908 -37072,CNC(=S)N/N=C/c1ccc(C(C)C)cc1,0,0.5902131,1792 -37087,Cc1ccccc1OCCn1cc(C(=S)N2CCCC2)c2ccccc21,0,0.45673585,3952 -37103,COc1ccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)cc1,0,0.4976922,3172 -37135,O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)C1=NCCN1,0,0.27479815,10721 -37188,COc1ccc(NC(=O)CN2CCCCC2)c([N+](=O)[O-])c1,0,0.13751663,20681 -37193,CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1,0,0.25967985,11657 -37208,COc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.10372631,22631 -37220,Cc1c(NC(=O)CCCOc2ccccc2)cccc1[N+](=O)[O-],0,0.36712113,6473 -37225,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O,0,0.6597015,1080 -37226,CC1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.45953372,3897 -37239,Cc1cc(Br)cc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3cccs3)nc12,0,0.20034105,15881 -37270,Cc1[nH]c(=O)c(C(=O)/C=C/c2ccccc2F)c2c1CCCC2,1,0.7654562,426 -37276,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Br)cc1,0,0.26004785,11632 -37282,CCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.3970566,5555 -37304,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc1OC,0,0.1720765,18084 -37314,COc1cc(/C=C2/CCC/C(=C\c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O,1,0.8823759,94 -37320,Cc1ccccc1Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)N=2,0,0.55409604,2222 -37336,O=[N+]([O-])c1cccnc1N1CCOCC1,0,0.34934407,7159 -37352,CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl,0,0.22736621,13861 -37372,Cc1ccc(C(=O)C(OC(=O)COc2ccccc2C)c2ccccc2)cc1,0,0.28857812,9916 -37378,CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.19127658,16601 -37379,COc1cnn(C(C)(C)C)c(=O)c1Cl,0,0.23867533,13028 -37382,C=CCn1ncc(OC)c(Cl)c1=O,0,0.5338411,2523 -37406,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccco2)n1,0,0.6757552,957 -37426,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.34920847,7163 -37432,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1,0,0.35393846,6978 -37435,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1,0,0.45913476,3907 -37439,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCC1CCCO1,0,0.3832637,5970 -37454,Cc1cc2c3c(ccc(C)c3n1)N=CN2c1ccccc1,0,0.61178917,1546 -37463,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1,0,0.1689426,18344 -37465,Cc1ccc(SCC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.16998243,18252 -37469,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)cc1,0,0.35106397,7082 -37498,C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1,0,0.22216012,14245 -37507,Cc1cccc(OCCCn2c(CCNC(=O)C(C)C)nc3ccccc32)c1,0,0.3520182,7042 -37520,CC(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.16159819,18903 -37539,Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1,0,0.49187866,3293 -37548,COc1ccc(CNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.30973682,8833 -37624,Cc1cccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1C,0,0.17260845,18034 -37635,Cc1cccc(C(=O)OCC(=O)Nc2nccs2)c1,0,0.12756269,21295 -37639,CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2,0,0.3325091,7864 -37651,COc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1OC,0,0.4298341,4599 -37673,COc1ccc(/C=N/N2CCN(C)CC2)cc1OC,0,0.16061614,18962 -37696,COC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.43830594,4386 -37700,COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.41040397,5127 -37703,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCC(=O)O,0,0.11769325,21900 -37705,Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1,0,0.52523476,2677 -37706,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1,0,0.62280476,1452 -37708,Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.23455474,13324 -37717,Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)cc1C,0,0.36634618,6494 -37725,COC(=O)CNC(=O)c1ccccc1[N+](=O)[O-],0,0.20980945,15156 -37735,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1,0,0.23020154,13650 -37740,O=c1c2ccccc2nc(SCc2cc(F)ccc2F)n1C1CCCC1,0,0.22199306,14254 -37744,CC1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.34859243,7188 -37772,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1,0,0.52731305,2638 -37776,COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.19834934,16034 -37811,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1F,0,0.36607835,6508 -37812,CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S,0,0.41047105,5123 -37828,FC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1,0,0.2555099,11915 -37835,COC(=O)CN1C(c2ccccc2)=Nc2ccc(Cl)cc2C1c1ccccc1,0,0.52898735,2605 -37837,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC(C)C,0,0.28451514,10174 -37838,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.27283347,10842 -37847,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.12606582,21394 -37881,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Br)s1,0,0.27364442,10788 -37901,COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br,0,0.21821266,14515 -37903,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1Cl,0,0.38484743,5910 -37907,COC(=O)c1ccc(C2C(Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.3656858,6526 -37920,O=C(COc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.31467316,8609 -37938,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc3c2CCCC3)cc1,0,0.26004785,11633 -37942,S=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1Oc1ccccc1,0,0.5867025,1846 -37953,COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC,0,0.277302,10582 -37964,S=c1[nH]nc(-c2ccco2)n1/N=C/C=C/c1ccccc1,0,0.2974142,9448 -37977,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3CCCCC3C2=O)cc1,0,0.3443921,7378 -38000,Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1,0,0.32397106,8230 -38029,O=C(NC(=S)NCCN1CCOCC1)c1cccc(Cl)c1,0,0.33828098,7629 -38078,CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1,0,0.3599717,6727 -38079,COC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1,0,0.18897766,16779 -38108,FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1,0,0.39443734,5618 -38116,Cc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1,0,0.26985833,11030 -38119,CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1,0,0.37108612,6362 -38137,CCOC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.35116902,7075 -38141,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.22937256,13717 -38161,O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.3141561,8640 -38173,CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O,0,0.3569902,6842 -38190,CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.44213608,4296 -38191,COc1ccc(OC)c(/C=N/NC(=O)CCCC(=O)Nc2cccc(Br)c2)c1,0,0.39915136,5473 -38192,COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2cccs2)C1=O,0,0.4603777,3882 -38201,CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.28189942,10318 -38210,Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O,0,0.15981303,19026 -38222,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1,0,0.12487647,21475 -38247,Cn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1,0,0.23469079,13305 -38265,Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1,0,0.7217554,642 -38286,COc1ccc(CCNC(=O)/C=C/c2ccc(C)cc2)cc1OC,0,0.5234834,2711 -38287,Cc1ccc(NC(=O)/C=C/c2cccs2)c([N+](=O)[O-])c1,1,0.5953632,1737 -38290,CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc(C(N)=O)c1C,0,0.46027684,3883 -38295,COc1ccc(OC)c(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1,0,0.8256318,215 -38336,CCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1,0,0.21671304,14628 -38340,COc1cc2c(cc1NC(=O)/C=C/c1ccccc1)oc1ccccc12,0,0.59132445,1782 -38344,CC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-],0,0.22239953,14226 -38351,Cc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.48104474,3475 -38354,O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1,0,0.1395468,20546 -38363,Cc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)s1,0,0.43325424,4500 -38365,CCCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.310386,8812 -38431,O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1,0,0.48101377,3476 -38447,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.5232034,2723 -38452,COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1,0,0.2085118,15234 -38457,O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1,0,0.3363563,7707 -38465,COc1cc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)ccc1O,0,0.2715289,10918 -38466,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.11054249,22279 -38477,NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1,0,0.5406224,2418 -38480,Cc1c(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C,0,0.3265832,8114 -38492,COc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1OC,0,0.40822983,5184 -38497,CN(Cc1ccccc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.25048214,12243 -38500,N/C(=N\OC(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.2491151,12329 -38537,CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1,0,0.21758209,14553 -38539,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.46306533,3828 -38541,CC(C)(C)C(=O)NC(=S)Nc1ccccc1F,0,0.3606211,6699 -38550,CCCCCCCC(=O)N/N=C/c1ccc(Br)cc1,0,0.47203502,3654 -38552,CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1,0,0.33795393,7644 -38563,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1,0,0.3851973,5900 -38570,Cc1cc(C)c(C)c(OCCCCn2cnc3ccccc3c2=O)c1,0,0.39059532,5746 -38580,Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.30967578,8835 -38581,Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1,0,0.65486217,1120 -38589,COc1cccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1OC,0,0.27862564,10497 -38592,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccc(C)o3)n2-c2ccccc2)cc1,0,0.20582907,15441 -38596,Clc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.6090109,1576 -38607,COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.15039818,19775 -38634,CN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.27528894,10690 -38642,Cc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-],0,0.33893996,7603 -38652,Cc1ccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.3066821,8989 -38662,CCCN(CCC)CC(O)COc1ccc([N+](=O)[O-])cc1,0,0.24915624,12323 -38667,CC1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1,0,0.42136165,4793 -38696,CSc1cccc(NC(=O)/C=C/c2ccccc2)c1,0,0.58800274,1821 -38703,Fc1cccc(Cn2cc(C(=S)N3CCCCC3)c3ccccc32)c1,0,0.40064803,5416 -38718,CCCCSC(=S)N(C)C1CCS(=O)(=O)C1,0,0.25702527,11824 -38727,Fc1ccc(NC(=S)NCc2ccccn2)cc1,0,0.28082338,10369 -38729,COc1ccc(Br)cc1C(=O)Nc1ccccc1-c1ccccc1,0,0.60385835,1633 -38731,CCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.32311192,8269 -38732,CSc1ccc(Cl)c(C(=O)Nc2ccc(OCC(N)=O)cc2)c1,0,0.2526282,12097 -38741,O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5923752,1769 -38745,O=C(COc1ccc(Cl)cc1Cl)NCCC1=CCCCC1,0,0.24664885,12499 -38750,C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O,0,0.37277272,6316 -38765,CC1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.26842925,11125 -38766,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.3110455,8774 -38775,COC(=O)c1sccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.43132252,4557 -38781,COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1,0,0.45781818,3935 -38786,O=C(O)CC1S/C(=N\N=C/c2ccccc2)N(c2ccc(O)cc2)C1=O,0,0.28451517,10173 -38795,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.14068602,20464 -38812,COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1,0,0.51366776,2882 -38823,COc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1,0,0.35882154,6767 -38825,CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C)c(C)c3)c2)cc1,0,0.35789028,6815 -38830,CC(=O)NC(NC(=S)Nc1ccc(N=Nc2ccccc2C)cc1C)C(Cl)(Cl)Cl,0,0.45641375,3961 -38832,CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.19549863,16249 -38859,Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCc2ccco2)cc1,0,0.32186356,8325 -38872,Cc1ccc(CNC(=O)/C=C/c2ccccc2Cl)cc1,0,0.4931986,3269 -38907,Cc1cc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2cc1C,0,0.580707,1913 -38914,CN(C)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1,0,0.39885625,5486 -38952,O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1,0,0.6787525,938 -38955,Clc1ccccc1C(=Nc1cccc(Br)c1)N1CCOCC1,0,0.25050205,12240 -38969,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,0,0.3704834,6378 -38984,COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1,0,0.3458169,7322 -38985,O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.27936256,10457 -38989,CCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1,0,0.4812031,3468 -38992,COC(=O)c1ccccc1OCCCOc1ccc(C=O)cc1OC,0,0.50547206,3033 -38995,O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,0,0.30131724,9264 -38996,Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1,0,0.25214604,12122 -39012,COc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1,0,0.50119936,3109 -39053,S=C(NCc1cccs1)Nc1ccc(Cl)cc1,0,0.34331882,7424 -39070,Cc1ccsc1/C=C1\SC(N2CCOCC2)=NC1=O,0,0.51328385,2886 -39086,CCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1,0,0.16718596,18500 -39100,COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1,0,0.5986277,1700 -39110,CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.17332585,17979 -39132,COc1ccc(C/C(N)=N/OC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.3505922,7104 -39142,Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1,0,0.22244614,14223 -39143,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)C1,0,0.27421048,10757 -39148,CCOC(=O)C(=CNCC(=O)O)C(=O)OCC,0,0.26002425,11635 -39153,O=C(NCCO)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1,1,0.7478369,501 -39185,COC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.46378565,3812 -39200,Cc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1C,0,0.34243265,7462 -39203,CCOc1ccc2nc(N/C(N)=N/C(=S)Nc3cccc(C)c3)nc(C)c2c1,0,0.8077549,262 -39214,CCOc1cc(CNCCO)c(Cl)cc1OCC(=O)NCCc1ccccc1,0,0.31051084,8800 -39215,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,0,0.14361899,20267 -39226,Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1,0,0.49876815,3157 -39229,CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.21701762,14606 -39240,Cc1cc(C)c(S(=O)(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.3696795,6403 -39244,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.34534883,7334 -39247,CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2,0,0.33476222,7771 -39259,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N3)cc1,0,0.3198947,8397 -39267,CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c1,0,0.6307925,1364 -39279,CC(C)=CCCC1=CCC(/C(C)=N/NC(N)=O)CC1,0,0.32894263,8017 -39281,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC,0,0.2593642,11673 -39298,COC(=O)/C=C1\SC(=NC(=O)c2cccc(Cl)c2)NC1=O,0,0.4662098,3762 -39323,Cc1ccc(/C=N/NC(=O)c2ccccn2)o1,0,0.6395225,1278 -39341,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1,0,0.3102457,8818 -39354,COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1,0,0.3502593,7120 -39359,O=C1CN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1,0,0.3289177,8020 -39379,COc1ccc(/C=C2\C(=O)OCc3cc(OC)c(OC)cc32)cc1OC,0,0.7679025,414 -39402,O=C(CC(=O)N/N=C\c1cccc(Cl)c1Cl)NCc1ccccc1,0,0.3433712,7421 -39419,CCC1(C(=O)c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C1(C(=O)OC)C(=O)OC,0,0.26185355,11523 -39421,O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2F)c1=O,0,0.28871965,9909 -39431,Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.5721503,2013 -39443,COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.6814245,918 -39472,CC(C)Cc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1,0,0.22094451,14326 -39482,CCOc1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.49632752,3196 -39483,Cc1sc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)(C)C)c(C(N)=O)c1C,0,0.26379627,11399 -39502,CC(C)CC(=O)/C=C/n1c(=S)oc2ccccc21,1,0.43747777,4406 -39517,COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(C)cc3)nnc2-c2ccncc2)cc1,0,0.21702628,14604 -39520,CC1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,0,0.24703838,12470 -39549,Cc1cccc(C=Nc2ccc3c4c(cccc24)CC3)c1O,0,0.77264285,387 -39570,O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1,0,0.34422195,7387 -39580,O=C(CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.17182966,18100 -39593,CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C(C)(C)C)cc1,1,0.19054641,16656 -39606,CCCc1sc(N)nc1-c1ccc(Cl)cc1,0,0.35389745,6979 -39610,CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,0,0.19465658,16314 -39611,COc1cc(SC)ccc1C(=O)NCCOc1ccc(Cl)cc1,0,0.39308912,5652 -39625,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(C)=O)c2)cc(C(=O)OC)c1,0,0.28438637,10187 -39650,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.19902281,15974 -39655,c1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.36254832,6640 -39667,O=C(NNC(=O)c1cccnc1)Nc1cccc(Cl)c1Cl,0,0.2370924,13130 -39681,Cc1ccsc1/C=N\NC(=O)c1n[nH]c2c1CCC2,1,0.6721295,978 -39694,Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.7799625,362 -39695,COc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12,0,0.55724066,2179 -39705,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cncc(Br)c3)cc2)n1,0,0.32899982,8013 -39706,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccccc3Cl)o2)n[nH]1,0,0.7622331,437 -39730,Cc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2C)cc1,0,0.23060673,13611 -39737,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1,0,0.3511961,7073 -39742,O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1,0,0.23428541,13343 -39753,COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.49659666,3191 -39759,O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1,0,0.28680843,10024 -39799,CCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1,0,0.5233154,2717 -39847,C=C(C)CNC(=S)NNC(=O)c1ccc(Br)cc1,0,0.30064067,9300 -39863,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.46156013,3857 -39870,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.19253309,16490 -39873,Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1,1,0.5747292,1986 -39878,N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1,0,0.28792685,9962 -39881,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.34355503,7412 -39905,COc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1,0,0.3172372,8519 -39927,COc1ccccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,0,0.5870569,1834 -39928,O=C(Nc1ccccc1)ON=C1CCCC1,0,0.41798764,4903 -39938,S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1,0,0.41042742,5125 -39944,CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.27642962,10632 -39946,COc1ccccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.30093446,9274 -39975,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.30007678,9330 -39999,O=C(N/N=C/c1cccs1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.32074755,8369 -40002,C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.27765307,10560 -40006,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.32619146,8128 -40035,COc1cc(CN2CCN(c3ccccc3C)CC2)cc([N+](=O)[O-])c1O,0,0.47101533,3675 -40038,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.24239199,12774 -40039,CC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.22102082,14321 -40055,COc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1,0,0.6461558,1209 -40059,O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1,0,0.30589387,9031 -40062,CCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC)cc2)cc1,0,0.2770827,10596 -40076,CCC(NC(=O)/C=C/c1cccc(Br)c1)c1ccccc1,0,0.5071068,2999 -40088,CCCP(=O)(CCC)CCP(=O)(c1ccccc1)c1ccccc1,0,0.2730259,10831 -40096,Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1,0,0.22285882,14203 -40116,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1Cl,0,0.3362062,7712 -40121,CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2,0,0.32941693,7989 -40124,COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1,0,0.4698739,3694 -40155,Cc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1,0,0.44912824,4122 -40194,COc1ccc(Cl)cc1NC(=S)NCCSc1ccc(C)cc1,0,0.32467127,8200 -40207,O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.09813133,22857 -40209,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21,0,0.18856311,16814 -40216,CCOc1ccc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc1,0,0.54317313,2385 -40220,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(F)cc1,0,0.18222553,17331 -40226,CCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1,0,0.79141986,322 -40228,O=C(N/N=C1\CCc2ccccc21)c1ccccc1O,0,0.6830426,902 -40240,CCCCCC(=O)NNC(=O)Nc1ccccc1,0,0.17170252,18108 -40276,CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.20132186,15801 -40278,CCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.06471348,23796 -40281,COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC,0,0.2866187,10037 -40303,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.5778395,1954 -40308,Cc1ccc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.34456125,7368 -40344,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1,0,0.3261489,8130 -40351,COc1cc(C)ccc1OCCOCCOc1ccccc1[N+](=O)[O-],0,0.3154426,8582 -40378,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccccc1Cl,0,0.2878263,9967 -40398,O=C(/C(C=Nc1ccc(Br)cc1)=C(/O)c1ccco1)C(F)(F)F,0,0.5219009,2744 -40405,CC(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.40302405,5349 -40416,COc1cc2c(cc1OC)C(c1ccccc1)=NCC2,0,0.49441186,3235 -40449,COc1ccc(-n2cccc2C=O)cc1,0,0.53939784,2440 -40450,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1C,1,0.66984516,995 -40455,CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc2c(c1)OCCO2,0,0.5366391,2484 -40460,C=CCc1ccc(OCCOc2cccc3cccnc23)c(OC)c1,0,0.5989686,1697 -40471,COc1ccc2ncc(OC(C)=O)cc2c1,0,0.24161567,12831 -40492,Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-],0,0.5121214,2911 -40497,O=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1,0,0.358506,6783 -40506,COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1,0,0.22377637,14136 -40512,O=C(Nc1ccc(Cl)cc1C(=O)NCC1CCCO1)c1ccc(Cl)cc1Cl,0,0.31244814,8712 -40524,Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.47244576,3642 -40526,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1,0,0.5680584,2057 -40543,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1cccc(Cl)c1,0,0.2979527,9428 -40544,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1,0,0.4997411,3136 -40572,CCC(O)(C#CCN1CCCCC1)CC,0,0.23019151,13651 -40587,N#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.810007,258 -40597,Cc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.34637403,7301 -40614,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.35069945,7101 -40630,Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2ccc(F)c(Cl)c2)n1,0,0.3960025,5575 -40681,Clc1ccc(-c2cnc3ccccc3n2)cc1,0,0.4735095,3624 -40735,COc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.26504454,11329 -40744,O=C(CSCc1ccccc1)Nc1ccc(F)c(F)c1,0,0.08485816,23358 -40777,COc1cccc(NC(=S)NCc2ccco2)c1,0,0.32525602,8168 -40778,CCCCC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.22140943,14290 -40812,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,0,0.34890556,7176 -40841,O=C(/C(C=Nc1cccc(C(F)(F)F)c1)=C(/O)c1ccco1)C(F)(F)F,0,0.4699119,3692 -40843,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(C(C)C)cc1,0,0.23335995,13427 -40853,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.5435243,2380 -40857,CNc1ccc(NC(C)=O)cc1[N+](=O)[O-],0,0.3048026,9091 -40858,CCc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C,0,0.27815193,10526 -40861,CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1,0,0.26871184,11109 -40865,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cccs1,0,0.47008988,3687 -40879,C/C(=N/N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1,0,0.22068724,14351 -40886,CCc1ccccc1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1,0,0.44633323,4183 -40895,O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1,0,0.20926645,15182 -40903,Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c1,0,0.7003069,771 -40910,CCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,0,0.27374572,10782 -40945,Cc1ccccc1NC(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1,0,0.27365926,10786 -40948,O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1,0,0.5858287,1858 -40952,Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1,0,0.72541666,619 -40963,Cc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1,0,0.5006305,3118 -40967,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2ccccc2c1,0,0.46091202,3869 -40968,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.10949853,22336 -40988,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.27579924,10667 -41008,CCOc1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.6077869,1591 -41028,O=C(COc1ccccc1-c1ccccc1)c1ccccc1,0,0.4932825,3266 -41037,C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.6557897,1110 -41042,C/C(=C\c1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.34566846,7325 -41063,COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC,0,0.5099074,2951 -41065,S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl,0,0.4142138,5012 -41068,O=C(Nc1cccc(Br)c1)c1ccccc1-c1ccccc1,0,0.43296966,4513 -41072,CCCCOC(=O)Nc1nnc(SCCOc2ccc(C)cc2)s1,0,0.25661692,11843 -41077,Cc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1,0,0.5880932,1819 -41085,CCOC(=O)c1cc(CC)sc1NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O,0,0.37150922,6349 -41087,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.65966845,1081 -41094,COc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)cc2OC)cc1,0,0.7242966,626 -41097,O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1,0,0.2519551,12132 -41113,O=[N+]([O-])c1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.21148409,15039 -41131,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1,0,0.28323334,10246 -41136,COc1ccc(N2CC(=O)N(c3ccccc3)C2=S)cc1,0,0.40220615,5372 -41145,COc1ccc2nc(N3C(=O)CC(C(C)c4ccccc4)C3=O)sc2c1,0,0.46199024,3851 -41151,Cn1nc([N+](=O)[O-])nc1Sc1ccc(Cl)cc1,0,0.5235763,2708 -41176,CCCCC(=O)Nc1cccc(NC(=S)NC(C)=O)c1,0,0.22984676,13679 -41203,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.21035577,15121 -41214,O=C(/C=C/c1ccccc1Cl)NCc1cccs1,0,0.22618222,13955 -41233,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl,0,0.24291149,12735 -41243,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1,0,0.35370305,6989 -41255,COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-],0,0.35016993,7122 -41262,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C)cc1,0,0.3422938,7471 -41271,O=C(NCCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.28732905,10004 -41284,O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccn1,0,0.65975356,1079 -41289,Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)c1,0,0.7109883,699 -41304,COC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.37619284,6200 -41319,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.38695255,5858 -41320,O=C(Cc1ccccc1)Nc1ccccc1Sc1ccccc1,0,0.36630395,6495 -41328,COc1ccc(CC(=O)Nc2cccc(C(=O)NN3C(=O)c4ccccc4C3=O)c2C)cc1,0,0.208703,15222 -41333,CCOC(=O)c1ccc(C(=O)OCC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)c1,0,0.31013525,8820 -41359,CC(C)c1cc(C(=O)NNC(=S)NCc2ccco2)c(O)c(C(C)C)c1,0,0.38763675,5832 -41366,O=C(CNC(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1,0,0.1429405,20310 -41388,O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)NCc1ccccc1,0,0.2166542,14632 -41405,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.26176,11526 -41430,O=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1,0,0.36206472,6653 -41435,CC(C)CCNC(=S)Nc1ccccc1F,0,0.33423805,7789 -41436,Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl,0,0.4942949,3236 -41438,CN(C)CCNC(=S)Nc1ccccc1Cl,0,0.42197534,4777 -41472,Cc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1,0,0.49892762,3151 -41486,Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F,0,0.474415,3605 -41491,Cc1cc(C)nc(SCC(=O)N/N=C/C=C/c2ccccc2)n1,0,0.6470214,1198 -41496,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccc([N+](=O)[O-])c1,0,0.4528504,4043 -41513,C/C(=N/NC(=O)Cc1cccs1)c1ccco1,0,0.21949378,14431 -41564,Cc1cccc(C(=O)NC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1,0,0.41627786,4956 -41593,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12,0,0.080392785,23485 -41603,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl,0,0.29766175,9440 -41615,O=C(Nc1cccc([N+](=O)[O-])c1)c1cnccn1,0,0.26242092,11485 -41622,C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1,0,0.7454451,517 -41629,O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccccc3)[nH]c21,0,0.8044177,273 -41665,COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1OC,0,0.6875559,863 -41675,COC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2,0,0.20091306,15833 -41684,COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)c1,0,0.8522731,144 -41697,CCC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.220419,14376 -41704,CCC(COC(=O)Nc1ccc(C)cc1)N1C(=O)CSC1c1ccc(Cl)cc1,0,0.22132544,14296 -41714,O=C(NCc1ccco1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.14831471,19918 -41744,COc1ccc(-c2cc(C#N)nc(Oc3ccc(Cl)cc3)n2)cc1,0,0.7059693,734 -41758,CCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.108905315,22366 -41774,CCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.29691,9474 -41793,CCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O,0,0.69457984,819 -41805,C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1,0,0.7971961,297 -41811,O=C(O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)cc1,0,0.26225317,11493 -41822,CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.6387615,1285 -41824,Nn1cnc2c([nH]c3ccccc32)c1=O,0,0.41651222,4948 -41828,CCCCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl,0,0.5283968,2614 -41829,COc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12,0,0.3999152,5454 -41834,Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1,0,0.37558135,6228 -41861,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cccc2C)cc1,0,0.68184394,917 -41866,CC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1cccc2cccnc12,0,0.802353,280 -41869,CC(C)CNS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1,0,0.48144904,3465 -41872,Cc1cc(N/N=C/c2ccccc2O)nc(-c2ccccc2O)n1,0,0.8794097,97 -41887,COc1ccccc1-c1nc2ccccc2c(=O)n1NC(=O)c1cccs1,0,0.5084098,2970 -41897,N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1,0,0.5659728,2081 -41900,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Cl)cc1,1,0.81659085,240 -41930,CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1,0,0.36467776,6558 -41982,COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1,0,0.31924462,8432 -41993,CCn1c(O)c(C=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]c1=S,0,0.18357687,17217 -41995,Cc1ccc(NC(=O)NNC(=O)c2cccs2)cc1,0,0.24729103,12449 -41997,COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1cccs1,0,0.3397252,7572 -41998,O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.19001825,16703 -42004,Cn1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O,0,0.32387832,8233 -42015,O=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.67885995,937 -42018,Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccn1,0,0.34680098,7282 -42019,O=C(Cc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O,0,0.18651114,16970 -42027,Cn1c(O)c(C2=c3ccccc3=NC2=O)[nH]c1=S,0,0.4691949,3709 -42038,COc1ccc(CCN2C(=O)NC(NC(=O)CC(C)C)(C(F)(F)F)C2=O)cc1OC,0,0.12528864,21447 -42047,O=C(Oc1ccc2cc(Br)ccc2c1)N1CCCCCC1,0,0.3440815,7392 -42051,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccccc1,0,0.11631121,21981 -42085,COCCCNC(=S)Nc1ccccc1C,0,0.26289713,11457 -42087,NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12,0,0.43301347,4510 -42091,O=[N+]([O-])c1cc(CN2CCC(O)CC2)ccc1Cl,0,0.42628273,4676 -42153,COc1ccc(Cl)cc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.3652592,6543 -42154,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.463442,3823 -42164,CCc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1,0,0.7209749,651 -42189,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1,0,0.6087539,1580 -42198,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O,1,0.56113774,2136 -42215,O=C(CN1CCCCCC1)N/N=C/c1cccc(Cl)c1Cl,0,0.46225235,3845 -42261,COc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1,0,0.5298069,2585 -42267,COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1,0,0.72374016,627 -42269,COc1ccc2cc3c(N)nn(C(=O)c4ccccc4[N+](=O)[O-])c3nc2c1,0,0.6649307,1042 -42294,COCCCNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.3391906,7591 -42296,CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccn2)ccc1O,0,0.3647069,6557 -42303,Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.4369305,4419 -42342,O=C(/C=C/c1ccc(F)cc1)Nc1nc2ccccc2[nH]1,0,0.70756215,723 -42359,O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1,0,0.14552416,20109 -42368,S=c1[nH]nc(-c2ccc3ccccc3n2)n1Cc1ccccc1,0,0.3903945,5753 -42369,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.35010275,7125 -42387,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1,0,0.63021815,1372 -42421,COc1ccc(CCn2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1OC,0,0.7932412,313 -42436,COc1ccc(CCNC(=O)C(C(=O)c2ccc(F)cc2)n2ccccc2=O)cc1OC,0,0.32776406,8068 -42437,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc(OC)c1,0,0.49723813,3179 -42440,C=CCn1c(-c2cccnc2)n[nH]c1=S,0,0.09126551,23121 -42443,Cn1c(=O)[nH]c(NC2CCCCC2)c(N=O)c1=O,0,0.289577,9861 -42453,O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.72146857,647 -42476,COc1ccc2c(CCNC(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c2c1,0,0.25086275,12207 -42490,Cc1ccc(S(=O)(=O)NCC(=O)N(c2ccccc2)C(C(=O)NCc2ccccc2)c2ccco2)cc1,0,0.21975888,14415 -42526,CCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.2931341,9679 -42546,CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1,0,0.6142877,1518 -42574,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1,0,0.2218324,14263 -42591,O=c1[nH]c2nc(SCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1,0,0.27416867,10760 -42598,C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1nccs1,0,0.496624,3190 -42605,CC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.48280725,3448 -42624,O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1,0,0.21232197,14989 -42631,CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.43458265,4475 -42632,CC/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.25334334,12057 -42650,COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O,0,0.79146343,321 -42657,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.19973071,15921 -42669,Cc1ccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)cc1,0,0.2671169,11199 -42670,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(F)cc3)[nH]n12,0,0.5799087,1924 -42684,CCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.15658124,19269 -42698,Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.7710074,394 -42703,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C)c1,0,0.16337502,18772 -42713,COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1,0,0.7074333,725 -42724,Cc1cccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c1,0,0.5155137,2843 -42729,CCN(CCO)c1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1,0,0.622228,1457 -42736,COc1cccc(N=C2C(=O)N3CCCc4cccc2c43)c1,0,0.6519046,1149 -42737,O=c1[nH]c2nc(SCc3ccc(Cl)cc3)ncc2c(=O)n1-c1ccccc1,0,0.29831403,9409 -42765,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccc(O)cc1,0,0.7019776,758 -42774,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccccc1Cl,0,0.50545967,3035 -42776,COc1ccc2nc(/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1,0,0.6008684,1668 -42778,Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1,0,0.27225837,10874 -42797,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.3087911,8879 -42799,Cc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.7829116,352 -42806,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCC(C)CC2)n1,0,0.2727968,10843 -42812,NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1,0,0.42503706,4706 -42824,CCCNCC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12,0,0.5835161,1883 -42830,CCCc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.16991714,18256 -42831,C/C(=N\NC(=O)c1ccoc1C)c1cccnc1,0,0.42143893,4792 -42835,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1,0,0.41632354,4954 -42836,CN(C)CCn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3,0,0.37564218,6223 -42840,COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OC)cc32)cc1,0,0.58936405,1805 -42842,CCOC(=O)NC(NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl,0,0.38748398,5837 -42846,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.3650629,6550 -42849,Cc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)no1,0,0.29729894,9455 -42852,C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1,0,0.22725876,13873 -42860,Cc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1,0,0.6780644,944 -42872,COc1ccc(/C=C/c2nnc(NC(=O)COc3cccc(C)c3)s2)cc1,0,0.50705755,3000 -42894,CC(=O)N(NC(=O)c1ccc(C)cc1)C1CC(=O)N(c2ccccc2Cl)C1=O,0,0.41723898,4924 -42905,O=C(/C=C/c1ccccc1)/C=C/c1ccccc1,1,0.65476143,1121 -42919,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CC(C)CC(C)C2)n1,0,0.19450648,16325 -42942,COc1cc(/C(C)=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1Cl,0,0.13127291,21072 -42957,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2,0,0.77211595,388 -42975,Oc1ccc(Cl)cc1C=Nc1ccc2c3c(cccc13)CC2,0,0.83482105,190 -42983,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.26991308,11027 -42984,CCn1c(O)c(C=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(CC)c1=S,0,0.46443385,3794 -43000,C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1)c1ccncc1,0,0.24717982,12458 -43043,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccc(Cl)cc1,0,0.42447436,4716 -43058,COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)cc1,0,0.100250706,22774 -43074,CC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)oc1C,0,0.786722,334 -43076,CCN1CNC(=S)N(CCc2ccccc2)C1,0,0.28905693,9882 -43092,N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2o1,0,0.69760746,793 -43108,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.27804926,10532 -43120,Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1,0,0.37585688,6211 -43148,Cc1ccc(O)c(C=Nc2ccc3[nH]ncc3c2)c1,0,0.7653944,427 -43161,COC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.6659013,1033 -43166,O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2)CC1,0,0.36862916,6436 -43168,CCc1cc(C(=O)OC)c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)s1,0,0.48592663,3395 -43183,O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N2CCC1CC2,0,0.47369206,3621 -43196,c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1,0,0.7776944,372 -43217,O=C(Cc1cccs1)N/N=C/C=C/c1ccccc1,0,0.43250513,4524 -43223,Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cn1,0,0.7647576,430 -43238,COC(=O)CN1C(c2ccc(OC)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1,0,0.55554175,2202 -43246,Cc1cc(C(=O)Nc2ncn[nH]2)ccc1[N+](=O)[O-],0,0.41218266,5063 -43248,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.35106316,7083 -43260,CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.28663322,10035 -43275,Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1,1,0.5508987,2273 -43276,CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.43600333,4442 -43280,O=C(CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O)N1CCOCC1,0,0.42542756,4692 -43295,CN(C)/C=N/c1cc(=O)n(C)c(=O)n1CC1CC1,0,0.26139218,11546 -43309,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.47440395,3606 -43310,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.47440395,3607 -43314,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O,0,0.27099726,10955 -43321,O=C(O)c1cc(C2CC2)nc2ccccc12,0,0.15911691,19070 -43348,COc1ccc(C(=O)NNC2=NC(C)(C)Cc3ccccc32)cc1,0,0.57144314,2022 -43356,COc1cc(C=Nc2cccc(C)c2)c(O)c([N+](=O)[O-])c1,0,0.7393829,542 -43371,N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,0,0.5615877,2130 -43377,CCOc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.3183981,8463 -43381,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.37892696,6119 -43420,CCC(C(=O)NCCC1=CCCCC1)c1ccccc1,0,0.27193016,10897 -43443,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=Nc1cccc(Cl)c1,0,0.6694379,998 -43464,CN(c1ccccc1)c1ccc(/C=C/[N+](=O)[O-])cc1,1,0.6613231,1067 -43490,Oc1cccc(NC(=S)Nc2cccnc2)c1,0,0.28920263,9873 -43512,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.50080657,3114 -43513,CCCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.32986102,7968 -43527,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.18668793,16959 -43547,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.35424548,6960 -43556,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.29527488,9562 -43573,CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.4200472,4838 -43575,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1,0,0.6874893,867 -43577,Cc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1,0,0.30422768,9126 -43585,CN(C)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1,0,0.7121943,695 -43587,COC(=O)c1sccc1NC(=O)COc1ccc(Cl)cc1,0,0.2574789,11797 -43588,Cc1cc2ncn(C(=O)c3cc(-c4ccccc4)nc4ccccc34)c2cc1C,0,0.7502293,491 -43607,COc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.49633974,3195 -43617,Cc1cc(C)cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1,0,0.5064839,3012 -43626,COc1ccc(C=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.5083526,2973 -43643,COCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.21504791,14760 -43650,CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2928293,9694 -43651,Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1C,0,0.3444384,7374 -43662,COc1ccc2nc(SCc3ccccc3C)nc(C)c2c1,0,0.51347125,2883 -43678,COc1ccc(Cl)cc1N(C(=O)Nc1cccc(Cl)c1)C1=NCC(C)S1,0,0.41613388,4960 -43680,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.29147372,9762 -43682,O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccccc1Br,0,0.30554232,9055 -43694,CC(C(=O)Nc1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.34206697,7484 -43698,Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.72582936,615 -43708,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.36690757,6481 -43710,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.26129705,11551 -43719,NC(=S)N=Nc1c(O)[nH]c2ccccc12,0,0.41353023,5029 -43725,COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1OC,0,0.21232595,14987 -43729,COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.37650615,6190 -43767,COc1ccccc1CNc1cc(-c2ccccc2)ccc1OC,0,0.56882995,2051 -43768,CC(C)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1,0,0.26711747,11198 -43776,CCC(Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(OC)c(OC)c1,0,0.3577757,6818 -43789,O=C(Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1,0,0.39860505,5496 -43792,Cc1ccc(Cc2nc(-c3cccnc3)no2)cc1,0,0.28452635,10171 -43806,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.13658568,20750 -43823,COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.26966283,11044 -43836,C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1,0,0.7610379,446 -43858,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-],0,0.45013162,4097 -43863,CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.3530187,7010 -43888,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc2c(c1)OCO2,0,0.49667004,3189 -43927,Cc1ccc(C(=O)CNc2ccc(C)c(Cl)c2)cc1,0,0.2951876,9565 -43928,CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.5282679,2618 -43938,COc1ccc(OCC(=O)NNC(=O)C2CCCO2)cc1,0,0.12559031,21433 -43964,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccco1,0,0.46128967,3862 -43995,COc1cc(SC)ccc1C(=O)NCc1ccccc1,0,0.2780256,10533 -43999,O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C/c1ccncc1,0,0.5092984,2959 -44000,Cc1cccc(Nc2n[nH]c(C)c2[N+](=O)[O-])c1,0,0.3401278,7552 -44013,Cc1cc(NC(=O)CCC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)no1,0,0.1505764,19757 -44022,Cc1cc(N/N=C\c2ccccc2)nc(-c2ccccc2O)n1,0,0.84122616,169 -44119,Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)CSc2ncccn2)c1C,0,0.3910821,5726 -44127,COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.8531195,141 -44158,O=C(Nc1ccc(Cl)cc1)ON=C1CCCC1,0,0.23564109,13230 -44164,CC1=C(C)C(c2ccccc2)NC(=S)N1,0,0.37671217,6182 -44184,CC(C)(C)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.41473275,4998 -44200,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)s1,0,0.40872642,5176 -44209,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1,0,0.3406856,7541 -44215,Cc1cc(C)nc(/N=C(\N)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.44004777,4350 -44226,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C(C)C,0,0.20405826,15592 -44227,Cc1ccccc1C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.17200089,18089 -44235,CN1/C(=C\C(=O)c2ccccc2Cl)c2ccccc2CC1(C)C,0,0.6197638,1474 -44249,O=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1ccco1)Nc1ccc(F)cc1,0,0.0816642,23448 -44260,Cc1cccc(N2CCN(C(=S)NCCc3ccccc3)CC2)c1C,0,0.2903687,9822 -44261,CC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.083878204,23382 -44280,COc1ccccc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.45213613,4057 -44291,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.38531104,5893 -44309,COC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1,0,0.2651807,11320 -44352,COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.51885694,2802 -44360,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1ccccc1O,0,0.67016536,992 -44365,COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1,0,0.4702067,3685 -44390,O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1,0,0.28101796,10359 -44405,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)c2cc(Cl)cc(Cl)c2)cc1,0,0.5948291,1741 -44407,CC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O,0,0.24488905,12622 -44427,Clc1cccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.6892812,852 -44440,Brc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.3736595,6285 -44455,CC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.53703356,2476 -44460,COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1,0,0.8532497,139 -44461,Cc1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)cc1,0,0.1697834,18268 -44467,Cc1c(C(=O)NCC2CCCO2)cccc1[N+](=O)[O-],0,0.23206809,13516 -44472,COc1ccc(C(=O)NNc2ccccc2)cc1,0,0.33858666,7618 -44476,CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O,0,0.4268724,4663 -44499,O=C(O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.41057423,5117 -44501,Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.6363941,1307 -44525,Cc1ccc2c(C)cc[n+](CCCS(=O)(=O)[O-])c2c1,0,0.31831792,8467 -44528,N#CCCn1[nH]c(-c2ccccc2)cc1=O,0,0.3200169,8395 -44531,O=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1,0,0.18785128,16864 -44534,CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.11882203,21830 -44538,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1,0,0.560975,2138 -44544,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.14601655,20064 -44545,CCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3)c3ccccc3O2)cc1,0,0.79035854,324 -44579,Cn1cc(C(=O)Cc2ccccc2)c2ccccc21,0,0.2763279,10638 -44602,COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1OC,0,0.2498862,12273 -44637,Cc1ccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)c(C)c1,0,0.13313317,20952 -44638,Cc1ccccc1OCC(=O)N/N=C1\SCC(=O)N1Cc1ccccc1,0,0.16051675,18968 -44652,COC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.17590286,17804 -44658,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.1899298,16710 -44664,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.34105045,7527 -44665,O=C(NNC(=O)C1CCCO1)c1ccc(F)cc1,0,0.20467612,15542 -44686,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.24596111,12558 -44698,CC(C)OC(=O)c1ccc(S(N)(=O)=O)o1,0,0.11881834,21831 -44703,CC(/C=N/N1CCN(c2ccc(C)cc2)CC1)=C\c1ccccc1,0,0.3896442,5769 -44712,CC1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1,0,0.38513088,5902 -44714,CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1,0,0.10965097,22327 -44715,O=C(NCC1CCCO1)c1sc2ccccc2c1Cl,0,0.2313928,13561 -44735,Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12,0,0.54814357,2310 -44761,Cc1cccc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c12,0,0.25980517,11648 -44764,Cc1ccc(CSCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20172429,15769 -44784,O=C(NCCCn1ccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.2508278,12211 -44795,Cc1cccc(C)c1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O,0,0.5833359,1888 -44800,CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-],0,0.7473725,503 -44803,N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCc1cccs1,1,0.7093826,712 -44828,N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)NCC1CCCO1,0,0.5102726,2938 -44851,Cc1cc(C(=O)OCC(=O)Nc2nnc(C(C)C)s2)c2ccccc2n1,0,0.3478377,7232 -44862,CCOc1cccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.18721472,16910 -44872,CCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,0,0.45986655,3889 -44875,CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21,0,0.2909641,9790 -44889,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccccc2)CC1,0,0.18125269,17401 -44892,CN1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2cccs2)CC1,0,0.13667625,20743 -44894,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(C)cc2)c1,0,0.2685142,11119 -44910,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccco1,0,0.29316413,9675 -44915,COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C,0,0.5673523,2068 -44926,CC(C)C(=O)N(Nc1nc2ccccc2s1)C(=O)C(C)C,0,0.23387714,13389 -44933,CCCC(=O)NC(NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl,0,0.4166919,4940 -44966,COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.23228869,13496 -44982,COc1cccc(OC)c1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.3230992,8270 -44986,Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,1,0.9253281,41 -44987,COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.5390705,2444 -44988,CC1CC(C)CN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1,0,0.27832285,10519 -44995,O=C(NCCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.17146885,18130 -45000,COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br,0,0.40062097,5419 -45028,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC,0,0.4933419,3262 -45034,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1,0,0.4423217,4293 -45037,O=C(Cc1cccs1)NNC(=O)c1ccc(F)cc1,0,0.18391414,17182 -45047,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nn1,0,0.66940755,999 -45069,Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,0,0.28525478,10114 -45087,O=C(Cc1ccccc1)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.7255092,618 -45089,O=[N+]([O-])c1ccc(F)c(N=Cc2ccc(Br)s2)c1,0,0.65896434,1091 -45103,COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc2)c1OC,0,0.5627166,2118 -45122,O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21,0,0.57021093,2040 -45185,N#Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc2c1CCC2,0,0.77961236,365 -45219,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccc(N)cc1,0,0.78784996,330 -45254,C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.24495897,12614 -45268,O=C(COc1ccc(Br)cc1)N/N=C1/SCC(=O)N1Cc1ccccc1,0,0.21049348,15117 -45269,CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(F)cc1,0,0.24259862,12762 -45270,Cc1cc(Oc2ccc(Cl)cc2)nc(SCC(=O)c2ccccc2)n1,0,0.43995255,4352 -45275,Fc1ccccc1/C=C/c1ccc2ccccc2n1,0,0.8531631,140 -45291,CC(C)N(C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(C)C,0,0.74942654,495 -45312,N#CC(C#N)=Cc1ccc(-c2ccccc2F)o1,0,0.6904371,845 -45313,C=CCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S,0,0.19339262,16414 -45342,Cn1cc(Br)c(C(=O)NNC(=O)c2ccc(Cl)cc2)n1,0,0.29654944,9496 -45364,CCOc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O,0,0.47008625,3688 -45382,O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.8369203,183 -45397,Cc1ccc(NC(=O)ON=C2CCCC2)cc1,0,0.38154107,6023 -45402,CC(C)n1nnc2c(=O)oc3ccccc3c21,0,0.28894553,9894 -45411,COc1cccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)c1,0,0.27520156,10698 -45429,CC(C)CCC(O)(CCC(C)C)C(=O)NN1CCCCC1,0,0.21268298,14947 -45454,Cc1cccc2c1N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2,0,0.25182772,12136 -45457,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1,0,0.17748927,17691 -45460,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)c(OC)c1,0,0.1904729,16665 -45462,CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.7071975,727 -45476,CCOCCCNC(=O)C(=O)NCCCOCC,0,0.19140814,16588 -45477,CSc1ccccc1NC(=O)COc1ccc(Cl)cc1C,0,0.23464517,13312 -45479,Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c(C)c1,0,0.37953675,6085 -45481,COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1,0,0.40762255,5201 -45482,CC(SCc1ccccc1)C(=O)N/N=C/c1cccs1,0,0.37938783,6097 -45497,C=CCN1C(=O)C(CCCC)NC1=S,0,0.103988186,22617 -45499,COc1cc(NC(=O)C/C(C)=N/NC(=O)Cc2ccccc2)c(OC)cc1Cl,0,0.19796644,16073 -45500,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.43814507,4389 -45514,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1C,0,0.16013068,18997 -45516,Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.6650061,1041 -45536,CCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1,0,0.57507485,1982 -45549,Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.26678342,11223 -45555,CCCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.42314664,4748 -45568,c1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.41099915,5098 -45574,O=c1c2ccccc2sc2ccc(Cl)cc12,0,0.6051377,1622 -45575,COc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(OC)c1OC,0,0.6680422,1010 -45593,COC1=CCC2([N+](=O)[O-])CN(CCO)CC1([N+](=O)[O-])C2,0,0.4212384,4797 -45597,CN(C)CCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.21626529,14659 -45630,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.22045995,14371 -45632,CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OCC)c1C,0,0.37651244,6189 -45637,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.3367771,7689 -45643,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(F)cc2)c1,0,0.40749598,5206 -45660,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3C)c2=O)cc1,0,0.25239974,12108 -45663,CCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.30094996,9273 -45682,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccccc2F)C1=O)c1ccncc1,0,0.16224901,18852 -45710,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.2743248,10749 -45715,CCc1ccccc1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.3434849,7415 -45736,O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1,0,0.35235184,7031 -45745,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.26008117,11629 -45752,O=C(N/N=C/c1cccs1)c1cccs1,0,0.589842,1797 -45783,COCCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.17549519,17839 -45803,CCCCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1,0,0.17571498,17821 -45805,Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.25468934,11973 -45829,COc1ccc(C(CC(=O)Nc2cc(OC)cc(OC)c2)n2cccc2)cc1,0,0.35850453,6784 -45837,C=CCNc1nc(Cl)nc(Nc2ccc(OCC)cc2)n1,0,0.46704957,3749 -45845,Cc1cc(C)c(C)c(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.11536977,22045 -45882,C/C(=N/NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.4159914,4964 -45892,O=C(NCCCN1CCOCC1)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1,0,0.3518068,7057 -45896,CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.11919438,21804 -45898,Cc1cccc2c1-c1sc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc1CO2,0,0.7634602,434 -45903,CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1,0,0.24190298,12814 -45911,COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.10135238,22722 -45933,COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1,0,0.25433663,11993 -45935,CCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC,0,0.13504495,20855 -45958,COc1ccccc1C(O)(C(=O)NNc1ccccc1C)c1ccccc1OC,0,0.56169164,2129 -45962,CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1,0,0.49851477,3160 -46004,COc1ccccc1CCNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.13808787,20641 -46006,COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1,1,0.8160935,243 -46018,CC(/C=C/c1ccco1)=N/NC(=O)OC(C)(C)C,0,0.46102354,3867 -46021,O=C(NCCc1ccc(Cl)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.14186835,20370 -46025,CCOC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C,0,0.45521006,3988 -46031,CCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1,0,0.79831046,292 -46035,COc1ccc(N2CCN(C(=O)c3cc(N4C(=O)C5C6CCC(C6)C5C4=O)ccc3Cl)CC2)cc1,0,0.15478395,19409 -46038,O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)N1CCCCC1,0,0.18087727,17425 -46060,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.19932264,15950 -46069,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1,0,0.36613724,6503 -46112,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccc(C)c(C)c3)C(=N)N2O1,0,0.4014407,5391 -46114,COc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,0,0.40464875,5291 -46119,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(CN2CCOCC2)cc1,0,0.37859136,6128 -46121,COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1OC,0,0.17850845,17596 -46122,N#Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C#N,0,0.42606357,4680 -46140,CCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCCOC)c1C,0,0.28688723,10021 -46141,CCc1ccccc1NC(=O)CC(c1ccc(OC)cc1)n1cccc1,0,0.27791536,10541 -46146,COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2P(=O)(OC)OC)cc1OC,0,0.6045373,1629 -46150,Cc1ccc(Cn2nc(C)c(NC(=O)CSc3n[nH]c(C)c3[N+](=O)[O-])c2C)cc1,0,0.285842,10079 -46154,COc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1,0,0.2999368,9337 -46178,COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C,0,0.25949165,11668 -46200,Cc1cc(C(=O)Oc2cccnc2)ccc1[N+](=O)[O-],0,0.4087236,5177 -46203,COc1cccc(C2SCC(=O)N2c2ccc(Br)cc2)c1OC,0,0.43369067,4494 -46219,COc1ccc(-n2nc([N+](=O)[O-])c(=NCc3cccnc3)n2O)cc1,0,0.36648217,6488 -46231,CCC1CCC(C(=O)NNC(=O)OC)CC1,0,0.114257656,22106 -46234,COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)c1,1,0.76504344,429 -46245,COc1nc(N/N=C/c2ccc(C)cc2)nc(N2CCCCC2)n1,0,0.60243464,1655 -46264,Cc1ccccc1NC(=S)N(C)Cc1cn(C)c2ccccc12,0,0.3833162,5969 -46271,COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1OC,0,0.79523546,305 -46272,Cc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.3981444,5516 -46297,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5ccc(C)c(C)c5)(C4)C2)C3)n1,0,0.24116728,12875 -46307,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)CC2NC(=O)NC2=O)cc1,0,0.22932711,13719 -46309,CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.19153556,16577 -46327,Cc1cc(C)cc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)c1,0,0.2509868,12190 -46352,CCCOc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OCC,0,0.2512701,12178 -46367,Cc1c2ccccc2nc2c(F)c(NC(C)C)c(F)c(F)c12,0,0.677883,948 -46412,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1,0,0.35646293,6868 -46419,O=C1N/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1Cc1ccccc1F,0,0.5808896,1910 -46428,COC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.27627778,10643 -46462,COc1ccccc1CN=c1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)n1O,0,0.5590121,2158 -46463,Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)C1CNCCCOC(C)C,0,0.22725502,13874 -46465,COCc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)c1C#N,0,0.69339246,826 -46474,Cc1cccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)c1,0,0.41341138,5033 -46501,Cc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1,0,0.54610896,2352 -46504,CN(C)c1ccc(NC(N)=S)cc1,0,0.36802748,6450 -46505,c1ccc2nc3ccccc3nc2c1,0,0.5189372,2799 -46527,CC(C)OC(=O)C(=O)NNc1ccccc1,0,0.23068164,13607 -46543,CCOC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.29662344,9489 -46546,COc1cc(C2C(Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC,0,0.5225141,2732 -46566,CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1,0,0.47854978,3518 -46568,COc1cccc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)c1OC,0,0.5095215,2955 -46574,COc1ccccc1C(O)(C(=O)NNc1cccc(C)c1)c1ccccc1OC,0,0.5201146,2775 -46580,Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1,0,0.16243084,18834 -46588,CCCCOc1ccc(Cc2n[nH]c(=S)n2N)cc1,0,0.23844667,13044 -46612,COc1cccc(/C=N/NC(=O)CCCc2ccc(OC)c(C)c2)c1,0,0.53594744,2494 -46617,CCCCNc1c(NC(C)=O)c(=O)oc2ccccc12,0,0.2856966,10088 -46630,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21,1,0.8640199,121 -46633,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccccc2C)c1=O,0,0.18986224,16714 -46637,CCc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1,0,0.54918253,2300 -46639,CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])o1,1,0.72201914,640 -46645,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O,0,0.2280202,13805 -46652,COC(=O)/C(=C1/Oc2ccc(C(C)(C)C)cc2S1)C(F)(F)F,0,0.45473304,3999 -46672,CC1CC(=O)N(c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)C1=O,0,0.11111921,22253 -46703,CC(C)c1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)cc1,0,0.31385845,8651 -46705,CCOCCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1,0,0.4838617,3425 -46735,CCCOCn1cc(F)c(=O)[nH]c1=O,0,0.21283217,14931 -46754,COCCN(C(=S)Nc1cccc(OC)c1)C(C)c1cccs1,0,0.18545622,17059 -46760,Oc1[nH]c2ccccc2c1N=Nc1ccccc1F,0,0.52265525,2727 -46770,CCCCC(CCC(=O)NNC(=O)Cc1ccccc1)C(=O)O,0,0.11571852,22020 -46788,CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(C)cc1,0,0.39707834,5553 -46796,CCCSc1cc(NCCOC(=O)CCC)c([N+](=O)[O-])c2nonc12,0,0.27134448,10933 -46798,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl,0,0.2003871,15878 -46828,COc1ccc(C/C(N)=N/O)cc1,0,0.22290309,14200 -46833,Cc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1,0,0.18297961,17267 -46834,CCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1,0,0.2498025,12279 -46837,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1cccc(OC)c1,0,0.21088405,15081 -46845,COc1ccccc1CNC(=O)CCSCc1cccc(Cl)c1,0,0.13028474,21126 -46860,Cc1ccc(NC(C)C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.61043954,1564 -46869,C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.26437214,11370 -46907,Cc1cccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)c1,0,0.67164403,983 -46947,CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12,1,0.86156404,123 -46981,CCCN(CCC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.16784118,18440 -46984,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC(C)CC(C)C2)c1,0,0.051328544,23930 -46986,COC(=O)c1sccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1,0,0.18430881,17161 -46998,Cc1ccc(CSCCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.13488255,20862 -47015,Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1C,1,0.8954219,71 -47029,CCC(C)NC(=O)CCn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.05180309,23925 -47030,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccccc1Cl,0,0.4203594,4829 -47059,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F,0,0.25606847,11878 -47092,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccc(OC)cc1,0,0.48769265,3367 -47107,COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1OC,0,0.1939894,16364 -47130,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1Cl,0,0.2001582,15892 -47138,COC(=O)c1ccc(CO/N=C(\NC(C)=O)c2nonc2NC(C)=O)cc1,0,0.3189198,8446 -47142,CCOC(=O)C1C(=O)C=C(Nc2ccccc2F)CC1c1ccccc1,0,0.2714861,10921 -47188,COc1ccc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(OC)c2)cc1O,0,0.72231144,636 -47203,Cc1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1,0,0.43911412,4370 -47207,COc1cccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1,0,0.49109834,3307 -47220,CCOC(=O)N=Nc1c(O)n(CC)c2ccccc12,0,0.39476275,5608 -47226,C=CCn1c(O)c(N=NC(=O)OCC)c2ccccc21,0,0.43398634,4486 -47235,O=C(O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.19076078,16634 -47274,Cc1ccc2[nH]c(O)c(N=NC(=O)C(C)n3cnc4ccccc4c3=O)c2c1,0,0.41130245,5090 -47282,COc1cc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC,0,0.42337003,4743 -47299,O=C(O)c1ccc(O)c(N2C(=O)Nc3ccccc3N2O)c1,0,0.22732608,13866 -47326,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C(C)C)c2n1,0,0.22582623,13981 -47327,COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc1,0,0.31698897,8526 -47345,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccccc2C)CC1,0,0.0759116,23590 -47346,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(C)c2C)CC1,0,0.0763531,23585 -47373,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1,0,0.13589858,20801 -47401,CC1OC1(C)C(=O)C1=NNCC1c1ccccc1,0,0.20844643,15243 -47416,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.78182495,355 -47420,COCCn1c(-c2ccccc2Cl)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.41817304,4901 -47421,CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.42894176,4617 -47428,COc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.47739863,3541 -47450,CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.26085714,11578 -47468,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.38537642,5889 -47479,C=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.28017223,10411 -47487,CCCCc1nc(Cl)c(C#N)c2c1CCCC2,0,0.524436,2690 -47488,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(OC)c(OC)c1)c(C)n2C,0,0.61779004,1487 -47495,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccc(O)c1)c(C)n2C,0,0.64635175,1208 -47501,CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.584756,1868 -47504,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12)c1ccccc1,0,0.26789567,11154 -47517,CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1,0,0.72927725,597 -47536,COc1ccc(CNc2nc3ccccc3n2Cc2ccc(C)cc2)cc1OC,0,0.56346446,2106 -47560,COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccco3)S2)cc1,0,0.71814805,665 -47580,COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1,1,0.89330333,76 -47592,COc1ccccc1Oc1ccc(N/C=C2/CCCC2=O)cc1,0,0.66159916,1065 -47619,CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.54392296,2375 -47625,Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1,0,0.8298835,204 -47633,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCC(=O)O,0,0.06439695,23799 -47639,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1,0,0.64805603,1189 -47697,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1,0,0.54337275,2383 -47702,Cc1c(C(=O)O)oc2c1/C(=N\O)CC(C)(C)C2,0,0.1461291,20057 -47720,CCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N,0,0.27788037,10546 -47723,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cccc(Cl)c2)c1C,0,0.729835,592 -47731,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C#N,0,0.6795149,931 -47771,CCOc1cc(/C=N/NC(=O)COc2nc(C)cc(COC)c2C#N)ccc1O,0,0.70915955,716 -47792,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1ccc(Cl)cc1Cl,0,0.48341492,3433 -47799,Nc1c(C(=O)O)sc2nc(-c3ccccc3)c3c(c12)CCCC3,0,0.6833763,898 -47822,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N(CC)CC,0,0.2880321,9950 -47825,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.13561898,20814 -47839,O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1,0,0.5242703,2693 -47849,COc1ccc2oc(C)c(C(=O)c3ccc([N+](=O)[O-])cc3)c2c1,0,0.60689825,1600 -47865,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.52586764,2664 -47880,CCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1,0,0.3958731,5579 -47890,N#Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1C#N,0,0.6831855,901 -47893,N#Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1C#N,0,0.846404,154 -47897,Cc1ccccc1C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.3500802,7126 -47912,Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccccc1,1,0.9211232,45 -47913,Cc1ccc(O)c(N=Cc2sc3ccccc3c2Cl)c1,0,0.78545433,343 -47929,CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCN(C)C2,0,0.5604435,2145 -47951,C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1,0,0.7133823,687 -47957,Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2cccs2)c1,0,0.7855967,340 -47958,COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F,0,0.4458763,4195 -47965,CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)sc2c1CCCC2,0,0.11056512,22277 -47985,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.7867935,333 -48053,CCCCC(CC(O)COCC(C)C)C(=O)NNC(=S)Nc1ccccc1,0,0.2019525,15757 -48054,CCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.64254105,1249 -48059,Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,1,0.592589,1763 -48080,C/C(=N/NC(=O)CSc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.2946618,9590 -48084,Oc1ccc(C=Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,0,0.69544137,805 -48091,CCOc1cc(/C=N/NC(=O)OC)ccc1OCCSc1ccc(Cl)cc1,0,0.535142,2503 -48098,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1,0,0.6066557,1604 -48100,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O,0,0.399599,5461 -48104,Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c1,0,0.4206557,4816 -48139,O=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O,0,0.09981268,22789 -48149,O=C(O)CCCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O,0,0.15146145,19686 -48155,CCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O,0,0.17689662,17725 -48161,CCCCN(C)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.058679104,23870 -48187,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1,0,0.3480402,7218 -48194,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1OC,0,0.77535707,384 -48202,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1,0,0.75977325,452 -48204,CC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.230759,13602 -48210,O=C1N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.4074325,5211 -48214,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1,0,0.3223742,8309 -48217,C/C(=N\NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1)c1ccncc1,0,0.1542345,19459 -48220,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2cc1Cl,0,0.20234257,15726 -48222,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1OC,0,0.56115586,2135 -48228,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1Cl,0,0.23572755,13224 -48243,Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1,0,0.59506446,1740 -48253,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.66722465,1021 -48346,O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1Cl,0,0.36638716,6493 -48347,CC12CCC(C/C1=N\N=C1\NC(=O)/C(=C\c3cccc(Br)c3)S1)C2(C)C,0,0.74594647,513 -48358,Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccco2)cc1,0,0.1454161,20121 -48365,CCCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12,0,0.573731,2000 -48370,COc1ccc(C2SCCN2C(=S)Nc2ccc(F)cc2)cc1,0,0.26205456,11508 -48389,Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1,0,0.41934586,4865 -48397,CCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1,0,0.16033813,18983 -48433,CC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.30104747,9271 -48436,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O,1,0.55528957,2205 -48453,Cc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1,0,0.63391,1334 -48468,Cc1c(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.35357583,6992 -48470,CC(C)NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.24814323,12389 -48484,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.14044887,20489 -48498,COC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.61501896,1511 -48502,CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.54270804,2394 -48503,CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.564366,2097 -48517,CCc1c(C)sc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N,0,0.26997733,11019 -48536,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccnc1,1,0.841257,168 -48553,COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC,0,0.4898105,3332 -48599,CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(CC)c1=S,0,0.7231989,635 -48630,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1,0,0.23283647,13465 -48647,Cc1ccc(N=C2NC(=O)/C(=C/C=C/c3ccco3)S2)cc1,0,0.8539489,136 -48655,Cc1ccc(N=C2NC(=O)/C(=C/c3cccs3)S2)cc1C,0,0.72956437,595 -48667,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1,0,0.25847393,11726 -48672,CC(/C=C1\SC(=O)N(CCCC(=O)O)C1=O)=C\c1ccccc1,0,0.5255023,2666 -48678,Cc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,0,0.6445698,1224 -48680,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3cc(OC)ccc3OC)[nH]n2)cc1,0,0.44000387,4351 -48691,CC(C)(C)C(=O)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2C=CC(C#N)=CN12,0,0.5940858,1747 -48693,COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC,0,0.5405572,2419 -48698,CC(C)CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.18264525,17299 -48717,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1,0,0.4112897,5091 -48732,Cc1cc(/C=N/NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(O)cc1,0,0.60521483,1621 -48759,O=C(Cc1ccccc1)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,0,0.5184501,2805 -48771,COc1ccc(CC2(C)OC(c3ccccc3)=NN2C(C)=O)cc1,0,0.2611124,11562 -48781,CCCCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(OC)cc1,0,0.09344004,23045 -48785,Cc1ccc(N2C(=O)C(NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.2353567,13251 -48788,CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C,0,0.34767422,7239 -48813,O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1,1,0.62191767,1460 -48815,CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1,0,0.111562766,22237 -48848,Cc1ccc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1,0,0.16746165,18475 -48849,COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)Cc2cccs2)c1,0,0.31216565,8728 -48853,Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1,1,0.6421067,1253 -48902,Cc1cc(C)n(CC(=O)N/N=C/c2cccs2)n1,0,0.3309652,7925 -48904,COc1ccccc1N1C(=O)CC1(C#N)c1ccc(OCc2ccccc2)cc1,0,0.3408386,7533 -48912,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/C=C/c3ccco3)s2)cc1,0,0.59450155,1745 -48915,CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C(C)(C)C)cc1,0,0.3334291,7823 -48923,CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1,0,0.55331093,2229 -48936,CCOC(=O)c1cc(C)sc1/N=C/C1=C(O)CCCC1=O,0,0.5109332,2927 -48966,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c(Cl)cccc1Cl,0,0.43533683,4455 -48974,CCCCn1c(=O)nc2n(-c3ccc(C)cc3)c3ccccc3cc-2c1=O,0,0.5809576,1909 -48977,O=C(CSc1nc2ccccc2[nH]1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.365235,6545 -48981,CCOC(=O)c1c(/N=C/C2=C(O)CC(C)(C)CC2=O)sc(C)c1C,0,0.2385476,13036 -48989,COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.22662948,13919 -49000,COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.17867364,17579 -49002,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC,1,0.8178492,238 -49015,O=c1nc2n(Cc3ccccc3)c3ccccc3cc-2c(=O)[nH]1,0,0.5743616,1993 -49045,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1,0,0.2987296,9393 -49047,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccccc1,0,0.66760147,1016 -49067,CC(/C=N/NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)=C\c1ccccc1,1,0.7857566,338 -49081,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=NN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1,0,0.29915598,9373 -49085,CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.73102623,586 -49119,CCOP(=O)(OCC)C(Nc1ccccn1)c1ccc(F)cc1,0,0.2913875,9769 -49126,COc1ccc(CCN2CN(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1,0,0.44854337,4136 -49133,COc1ccccc1NC(=O)CSCC(=O)N1c2ccccc2CCc2ccccc21,0,0.18397383,17175 -49141,CC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1,0,0.71551466,677 -49164,O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1,0,0.57633716,1964 -49182,CC(/C=N/NC(=O)CCn1nnc2ccccc21)=C\c1ccccc1,0,0.48532632,3404 -49191,O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1,0,0.65100205,1156 -49208,O=C1NCCCC1C(=O)N/N=C/c1ccccc1O,0,0.63655573,1304 -49216,CCn1c(SCC(=O)N/N=C/c2sccc2C)nc2ccccc21,0,0.5526845,2246 -49235,COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N,0,0.7713942,391 -49236,N#CC1=C(N)Oc2cc(O)c(C=Nc3ccccc3)cc2C1c1ccccc1,0,0.7057325,737 -49237,COC(=O)C1=NN(c2ccc(Cl)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.35829562,6795 -49272,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.26436746,11372 -49291,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1,0,0.34120837,7518 -49297,Clc1nc2ccccc2cc1/C=N/Nc1nc2ccccc2[nH]1,0,0.791657,320 -49301,COc1ccc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)cc1,0,0.6397671,1276 -49321,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1,0,0.30914474,8865 -49334,COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc(OC)c1OC,0,0.6875358,866 -49356,CCN(NC(=O)C(O)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)c1ccccc1,0,0.2746481,10729 -49363,COc1cc(/C=N/NC(=O)C(=O)/C=C2\NC3(CCCC3)Cc3ccccc32)ccc1O,0,0.77383596,385 -49379,COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1,0,0.7545003,474 -49384,CCCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.31521544,8591 -49385,O=c1cc(-c2ccccc2F)nc(-c2ccccc2F)o1,0,0.5488307,2304 -49386,Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(C(C)C)cc2)CC3=O)n1,0,0.6545492,1124 -49387,CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1,0.37596992,6207 -49393,Cc1ccsc1/C=N/NC(=O)c1ccco1,0,0.555659,2199 -49415,C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1,1,0.6537191,1135 -49427,CCS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.1983384,16037 -49436,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24355581,12705 -49444,N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1,0,0.6262732,1410 -49447,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1,0,0.406969,5224 -49459,Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)c(C)c1,0,0.31802824,8483 -49463,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1,0,0.43046674,4584 -49472,O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.15298091,19572 -49475,CCOC(=O)CNC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.047636554,23952 -49478,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.27295282,10834 -49497,CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(F)cc1,0,0.14473532,20172 -49503,O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1,0,0.6514297,1153 -49509,CCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.3390728,7594 -49515,Nc1nc(SCc2ccc(Cl)cc2)nc2nc3c(cc12)CCCC3,0,0.5470291,2336 -49545,CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.33987454,7567 -49554,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.2626839,11470 -49555,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1,0,0.29619002,9511 -49562,Cc1ccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C,0,0.3400251,7560 -49567,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.11911932,21809 -49613,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,0,0.5787191,1941 -49618,Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1,0,0.21925431,14449 -49623,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.41931307,4866 -49631,Cc1ccc(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1,0,0.18126594,17400 -49640,CCC/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.7278545,604 -49647,O=C1NC(=Nc2ccccc2)c2c1cccc2[N+](=O)[O-],0,0.5777741,1955 -49684,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.38134173,6030 -49688,O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.15294391,19578 -49729,O=C(CSc1nc2ccccc2o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.49220335,3286 -49737,COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.32747623,8079 -49740,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1,0,0.26835158,11132 -49750,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1,0,0.24199976,12808 -49772,COC(=O)Cn1c(=NC(=O)c2cccc(OC)c2)sc2cc(OC)ccc21,0,0.31550023,8581 -49805,CCN1CCN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.59123796,1783 -49812,Cc1cccc(CSc2nnc(C)c(=O)n2N)c1,0,0.16888529,18349 -49842,CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.043672614,23967 -49870,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.2546675,11976 -49874,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCc2ccccc21,0,0.12890574,21207 -49875,O=S(=O)(c1cccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1)C(F)F,0,0.3031018,9183 -49894,O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O,0,0.68139446,919 -49902,Cc1ccccc1CSc1ccc(-c2ccc3c(c2)OCO3)nn1,0,0.21532436,14738 -49912,O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1c(F)cccc1F,0,0.35677677,6852 -49913,CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1,0,0.5907545,1790 -49918,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC,0,0.6122082,1540 -49924,CCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.32905394,8011 -49935,COc1ccc2nc(Nc3sc4c(c3C(N)=O)CCCC4)sc2c1,0,0.68931365,851 -49951,COc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1,0,0.28135067,10343 -49971,O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1,0,0.28516182,10123 -49973,COc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC,0,0.7519346,485 -50002,COc1ccc(-c2cnnn2-c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1,0,0.75701714,461 -50004,O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccccc1,0,0.17547043,17841 -50005,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1cccnc1,0,0.24333572,12715 -50029,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.15783946,19179 -50052,COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)c(OC)c1,0,0.042454362,23973 -50058,COCCn1c(=NC(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21,0,0.42406663,4732 -50070,Cc1cc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)nc(C(C)C)n1,0,0.5972172,1714 -50078,COc1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1,0,0.7832249,350 -50096,Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c(C)c1,1,0.8752561,106 -50127,COCCn1c(=NC(C)=O)sc2cc([N+](=O)[O-])ccc21,0,0.41712204,4927 -50129,O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.16602775,18566 -50161,Cc1cccc(C(=O)Nc2nnc(-c3ccco3)o2)c1,0,0.42718473,4656 -50163,Cc1cccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1C,0,0.30213282,9226 -50165,Cc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.20444936,15560 -50183,CC(C)(C)C(=O)Nc1nnc(-c2ccncc2)o1,0,0.16404939,18725 -50194,COCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.2064093,15396 -50246,CCOc1ccc(NC(=O)Nc2cc(-c3ccccc3)sc2C(=O)OC)cc1,0,0.44187915,4305 -50252,COc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.46113023,3865 -50256,CCCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21,1,0.83788484,178 -50261,COc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)cc1,0,0.35566646,6898 -50271,Cc1ccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.15056342,19760 -50276,NC(=O)c1c(Nc2nc3c(F)cccc3s2)sc2c1CCCC2,0,0.5995881,1691 -50279,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21,0,0.25970057,11654 -50310,CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.4489212,4128 -50322,O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccccc1,0,0.26912758,11084 -50325,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1,0,0.24245201,12771 -50340,COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC,0,0.5925572,1764 -50353,CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1cccc(F)c1)C2=O,0,0.5501688,2284 -50360,CCOC(=O)c1c(Cc2cccc(Cl)c2)c[nH]c1C,0,0.33112684,7914 -50362,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.62817323,1391 -50366,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccccc1,0,0.13307835,20954 -50376,Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1,0,0.3755008,6231 -50387,Cc1ccc(CN2CCc3c(OCc4ccc(F)cc4)cccc3C2=O)cc1,0,0.37150607,6350 -50417,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.14463314,20180 -50420,CCOc1ccc(-n2cc(-c3ccccc3)c3c(SC(C)C(=O)OC)ncnc32)cc1,0,0.63615227,1310 -50425,CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1,0,0.1853983,17065 -50430,CCCCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,0,0.14632455,20046 -50460,COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(OC)c(OC)c3)cc2)cc1OC,0,0.8029993,279 -50463,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.36427876,6573 -50483,Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.2378066,13083 -50487,Cc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1,0,0.43183023,4542 -50489,CCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.16230932,18845 -50501,COc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1,0,0.117639326,21902 -50502,COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1,1,0.16242823,18837 -50504,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2F)c2ccc(F)cc12,0,0.5314647,2555 -50512,COc1cccc(NC(=O)CN2C(=O)C(c3ccc(C)cc3)=NC23CCCCCC3)c1,0,0.18516228,17082 -50520,Cc1ccccc1-c1nsc(SCC(=O)c2ccc(Cl)cc2)n1,0,0.4207307,4813 -50526,O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1,0,0.31475222,8606 -50533,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1,0,0.2223076,14238 -50560,Cc1cccc(CN2CCc3c(OCC(=O)N4CCCc5ccccc54)cccc3C2=O)c1,0,0.21888833,14477 -50582,O=S1(=O)CC2N=C(N(Cc3ccc(F)cc3Cl)c3ccccc3F)SC2C1,0,0.27731034,10581 -50587,O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.48981896,3331 -50598,CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1,0,0.09520433,22973 -50655,Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12,1,0.60687673,1601 -50681,Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1,0,0.228445,13773 -50683,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.155594,19343 -50702,CCN(CC)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.2793227,10460 -50707,O=[N+]([O-])c1cccc(NC(=S)NCCc2ccccc2)c1,0,0.35797662,6810 -50711,O=C(COc1ccc(Cl)cc1Br)NC(=O)NCc1ccccc1,0,0.2504512,12245 -50717,CC(C)CNC(=O)COc1ccccc1[N+](=O)[O-],0,0.30750656,8946 -50719,CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.15776311,19186 -50736,Cc1csc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1,0,0.6659667,1032 -50737,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21,0,0.23954704,12966 -50748,O=C(COC(=O)/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.1652816,18619 -50757,CNc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.8160033,244 -50777,O=C(Cc1ccc(Br)cc1)NCCc1ccc(Cl)cc1Cl,0,0.31049815,8803 -50785,CSc1ccc(CN(C)CC(=O)Nc2cccc(Br)c2)cc1,0,0.27632293,10640 -50801,COCCn1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.16428497,18702 -50828,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Br)cc1,0,0.11838746,21857 -50835,Cc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.11867191,21836 -50849,O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cccnc1Cl,0,0.27095404,10957 -50854,O=C(COc1ccccc1-c1ccccc1)NCc1cccc(Cl)c1,0,0.41431347,5007 -50860,COc1ccc(NC(=O)CSc2cccc3cccnc23)c(OC)c1,0,0.60301083,1646 -50919,Cc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl,0,0.5470596,2335 -50922,Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C,0,0.2368173,13143 -50933,CC(C)NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.60108393,1662 -50934,Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1,0,0.5025525,3088 -50935,Cc1cccc(NC(=O)NC(C)CCc2ccccc2)c1,0,0.15924974,19059 -50936,O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccccc1,0,0.23198712,13523 -50947,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c(C(=O)OCC)c1C,0,0.2043099,15571 -50970,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.1367555,20734 -50983,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1,0,0.13946633,20551 -50999,Cc1ccc(-n2nc(-c3ccccc3)cc2Nc2ccccc2N)cc1,0,0.519547,2785 -51001,CCOc1ccccc1NC(=O)Cc1c(F)cccc1Cl,0,0.3846712,5920 -51011,COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)C(C)C)c([N+](=O)[O-])c1,0,0.33636597,7706 -51014,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31629014,8551 -51024,COC(=O)Cc1csc(Nc2ccccc2)n1,0,0.17708765,17713 -51027,COc1cc(NC(=O)CSc2nccc(C)n2)c(C)cc1[N+](=O)[O-],0,0.2791791,10470 -51036,CCCC1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.28655767,10041 -51063,Nc1cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1Cl,0,0.3146874,8608 -51072,FC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1,0,0.41960967,4854 -51074,COc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC,1,0.9181484,48 -51102,Cc1ccc(NC(=S)NCc2ccccc2)cc1[N+](=O)[O-],0,0.3709181,6366 -51103,S=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl,0,0.4323547,4529 -51104,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(OC(C)C)cc2)OC1=O,0,0.45188865,4063 -51116,COC(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)cc([N+](=O)[O-])c1,0,0.32913768,8004 -51127,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3Cl)ccc21,0,0.5547337,2213 -51150,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccc(F)cc3)C2=O)cc1OC,0,0.2260094,13973 -51155,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1ccccc1,0,0.39777377,5527 -51158,CCOc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.377726,6147 -51160,COc1ccc(C(C)(C)C)cc1NC(=O)CCCn1c(=O)oc2ccccc21,0,0.22031218,14385 -51168,CCOCCCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O,0,0.19805525,16066 -51171,Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.42796722,4641 -51177,COc1cc(NC(=O)COC(=O)CC(C)(C)C)c(C)cc1[N+](=O)[O-],0,0.2117397,15015 -51180,COc1ccc(CCNC(=O)CSCc2ccc(Cl)cc2)cc1OC,0,0.15779683,19183 -51196,CN(Cc1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.4622924,3844 -51198,C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2,0,0.44543186,4207 -51200,Cc1ccccc1Nc1nc2ccccc2s1,0,0.5375533,2468 -51219,CCc1cccc(CC)c1NC(=O)CO/N=C(\C)c1cccs1,0,0.4306396,4580 -51227,O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)ccc1Cl,0,0.3913697,5713 -51229,Cc1cc(C(=O)OC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c(C)o1,0,0.42951363,4603 -51231,COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)c(OC)c1,0,0.43632254,4432 -51241,O=C(CO/N=C/c1ccccc1OC(F)F)N1CCc2ccccc21,0,0.4992094,3147 -51242,COc1ccccc1CNC(=O)c1ccc(-c2ccccc2)cc1,0,0.26031953,11615 -51246,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cc(C)ccc1C)c1ccccc1,0,0.60758746,1595 -51265,CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl,1,0.77618754,379 -51309,CCCNC(=O)Cn1c(=O)cnc2ccccc21,0,0.06904879,23730 -51335,Cc1cccc(C)c1Nc1nnc(SCc2cn3cccc(C)c3n2)s1,0,0.49899733,3150 -51351,COc1ccc2c(Cl)c(C(=O)N/N=C/c3c(C)[nH]c4ccccc34)sc2c1,0,0.7251798,621 -51365,CCc1ccccc1OCC(=O)N(CC)CC(=O)NCc1ccc(F)cc1,0,0.16906506,18334 -51376,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.23243596,13487 -51377,CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)cc1,0,0.343971,7396 -51381,CC(NCc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.27753273,10565 -51392,CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1,0,0.099430986,22804 -51396,O=C(OCC(=O)c1ccc(Cl)s1)c1ccccn1,0,0.18746719,16886 -51404,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1c(Cl)cccc1Cl,0,0.25678572,11836 -51409,O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc2c(c1)CCC2,0,0.2963139,9504 -51421,COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC,0,0.7542802,475 -51466,CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.2676685,11168 -51473,O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2cccc(O)c2)c1)N1CCOCC1,0,0.38618413,5878 -51477,COc1cccc(C(=O)NCC(=O)OCC(=O)C(C)(C)C)c1,0,0.13620356,20782 -51486,COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C)c1ccccc1,0,0.39755502,5535 -51493,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)cc1F,0,0.14813234,19937 -51508,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1C,0,0.41649747,4950 -51517,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.26627177,11253 -51519,CCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O,0,0.19675456,16161 -51526,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1,0,0.16017777,18995 -51551,CC(C)C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl,0,0.2754572,10681 -51561,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Br,0,0.22763339,13839 -51574,Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1,0,0.6376191,1293 -51576,O=C(CSc1nnc(Nc2ccccc2)s1)NCc1cccs1,0,0.19097844,16617 -51578,O=C1c2ccccc2NC(c2ccccc2Br)N1CCCN1CCOCC1,0,0.3288917,8021 -51580,Cc1ccc(C)c(NC(=S)NNC(=O)c2cc3c(s2)CCC(C)C3)c1,0,0.5567188,2185 -51624,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCl,0,0.7693905,407 -51628,COc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1,0,0.59700334,1716 -51664,CCc1ccc(NC(=O)CO/N=C(\C)c2cc3ccccc3o2)cc1,0,0.47960943,3500 -51666,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C,0,0.17147134,18129 -51668,CCCCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1,0,0.7170448,667 -51671,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,1,0.20757899,15301 -51673,O=S(=O)(c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cc1)N1CCOCC1,0,0.31375507,8656 -51681,CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(=S)N1,0,0.28713983,10013 -51685,CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC,0,0.7603699,450 -51703,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.15718612,19232 -51705,O=C(Cc1nc2ccccc2[nH]1)N/N=C/c1ccccc1,1,0.6868655,876 -51707,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1C,0,0.3670433,6478 -51710,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(Cl)cc1,0,0.35517696,6915 -51717,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.20163283,15777 -51759,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(Cl)cn1,0,0.33140755,7906 -51760,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])n1,0,0.24898265,12339 -51774,COc1ccccc1CNC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.11443812,22101 -51791,CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)n1,0,0.19195291,16538 -51849,CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10865375,22390 -51861,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O,0,0.5475552,2323 -51871,Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1,0,0.5865668,1848 -51879,COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1,0,0.27116445,10943 -51881,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4)CC3)c2O1,0,0.19394012,16368 -51920,Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br,0,0.32691726,8104 -51935,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cn2)c1,0,0.34523907,7338 -51945,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1,0,0.24540752,12590 -51947,CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1,0,0.5885002,1811 -51958,Cc1cccc(C)c1NC(=O)CNc1ncnc2sc(C)c(C)c12,0,0.60020095,1681 -51986,COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1,0,0.27834752,10517 -51989,CCCCn1c(=O)c(CC(C)=O)nc2ccccc21,0,0.256921,11834 -52030,O=c1[nH]c(NC2CCCCC2)c([N+](=O)[O-])c(=O)[nH]1,0,0.31048918,8804 -52034,CC(=O)c1cc2c(C)c(C(=O)c3ccccc3)oc2cc1O,0,0.5814061,1905 -52036,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.19313286,16439 -52054,CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)c(C#N)c(=O)n(C)c2O)cc1,0,0.27830207,10520 -52071,O=C(O)CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.22473967,14058 -52099,C/C(=N/NC(=O)c1ccc2nc[nH]c2c1)c1cccs1,0,0.67934734,933 -52104,CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2cccc(Cl)c2)N=C(N)c2ccccc21,1,0.3602176,6717 -52137,Cc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1,0,0.42633715,4674 -52138,Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1,0,0.43574142,4449 -52141,Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1,0,0.64047277,1270 -52170,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.39584935,5580 -52180,Cc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.11508515,22066 -52193,Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1,0,0.31038308,8813 -52209,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccn(C)n1,0,0.33946776,7579 -52243,Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1,0,0.68097425,923 -52266,O=Nc1c(O)[nH]c2c(F)cccc12,0,0.49626532,3199 -52272,CC(=O)c1cn(CCC(C)C)c(=O)[nH]c1=O,0,0.10527254,22554 -52301,COc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.33318016,7837 -52329,O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)Nc1ccccc1C(F)(F)F,0,0.19197258,16533 -52332,COC(=O)Cn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.15005283,19807 -52340,CC(=O)CSc1ccc(C(=O)O)cn1,0,0.09457802,22996 -52349,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1cnccn1,0,0.21248059,14967 -52362,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.17678368,17731 -52372,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c1C,0,0.24248709,12769 -52387,N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O,0,0.6677027,1013 -52415,CCCCC(=O)Nc1nnnn1CCC,0,0.13807417,20642 -52434,Cc1ccc(-c2csc3nc(CSc4nnc(-c5ccc(Cl)cc5)n4C)[nH]c(=O)c23)cc1,0,0.42778906,4645 -52445,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1,0,0.2649876,11333 -52451,CCOC(=O)c1c(C)[nH]c(C2=NNC(=Nc3cccc(Cl)c3)SC2)c1C,1,0.76890695,410 -52458,Cc1nn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-],0,0.20395803,15602 -52462,O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Cl)ccc1O,0,0.5190227,2797 -52464,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1,0,0.15795708,19165 -52465,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(F)cc1,0,0.20630689,15407 -52476,O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.49387598,3248 -52491,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)c1,0,0.44203776,4301 -52503,Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.21934672,14445 -52515,CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20156756,15782 -52525,O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.6133941,1528 -52543,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.22675183,13907 -52577,Cc1ccc(NC(=O)CCOc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.3031951,9176 -52589,COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.4219709,4778 -52605,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.28339347,10238 -52636,Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.10886531,22371 -52649,CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1,0,0.20087594,15837 -52680,Cc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12,1,0.7201453,657 -52683,O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.8184718,237 -52689,COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OC)cc2[N+](=O)[O-])cc1,0,0.72221994,637 -52693,Cc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.17869815,17576 -52696,COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,0,0.39369738,5638 -52729,C/C(=N/NC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(O)cc1,0,0.2941935,9621 -52762,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccccc2)n[nH]1,0,0.82056475,231 -52767,Nc1nnc(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)s1,0,0.6022197,1657 -52788,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccncc3)c2)cc1,0,0.2491193,12328 -52817,O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.25819853,11750 -52819,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1,0,0.2887993,9904 -52820,O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1,0,0.7011443,767 -52862,Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1,0,0.31240344,8715 -52867,NC(=S)N=Nc1c(O)n(Cc2ccc(Br)cc2)c2ccccc12,1,0.55417126,2220 -52880,CCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.2584873,11725 -52897,N#CCCn1nc(-c2ccc(Br)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.568293,2054 -52927,Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1,0,0.3466201,7290 -52941,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl,0,0.36051148,6703 -52964,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1,0,0.27061433,10979 -52968,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.24917589,12322 -52978,Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc2c(c1)OCO2,1,0.43056822,4582 -52993,CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1,1,0.80569655,268 -52994,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.4052443,5275 -52996,O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(F)c1,0,0.27387407,10773 -53020,COC(=O)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.49062294,3314 -53041,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c(OC)cccc1OC,0,0.48414746,3417 -53100,COc1ccccc1OCC(=O)NNC(=O)C(=O)N1CCCC1,0,0.17055255,18210 -53108,O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.38249257,5999 -53110,Cc1nnc(NC(=O)CC(NC(=O)C(F)(F)F)c2ccccc2)s1,0,0.10677306,22483 -53122,O=C(O)CSc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1,0,0.2096206,15167 -53128,Cc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br,0,0.26445857,11364 -53165,O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCc2ccccc2C1,0,0.66950893,997 -53168,Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.18316263,17249 -53195,CC(C)C1(C(C)C)OC(=O)c2ccccc21,0,0.33498603,7766 -53231,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2n1,0,0.28290924,10270 -53251,CCN(CC)S(=O)(=O)c1cc(C)ccc1SC,1,0.26599666,11267 -53253,CCC(C)NC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.34333825,7423 -53289,CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1,0,0.3284084,8040 -53294,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N,0,0.15350933,19532 -53333,Fc1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1,0,0.7784709,370 -53359,Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2ccccc23)cc1,0,0.68874454,854 -53361,COc1ccc(C(CC(=O)NCc2ccccc2)Sc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1,0,0.59255695,1765 -53368,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1,0,0.25176442,12142 -53389,COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.2665581,11236 -53402,O=C(N/N=C/c1cccc(F)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.71225107,694 -53420,N#Cc1c(SCC(=O)Nc2ccccc2)nsc1SCC(=O)Nc1ccccc1,0,0.35098255,7084 -53458,Cc1cc2ncc(Cl)nc2cc1C,0,0.34217623,7476 -53463,CCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12,0,0.17383394,17943 -53468,Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.279006,10478 -53498,CC(=O)Nc1cccc(N/C=C(\C=O)c2nc3ccccc3o2)c1,0,0.6468593,1200 -53504,O/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.7020817,756 -53532,CCc1cc2c(=O)[nH]c(COC)nc2s1,0,0.28653812,10043 -53539,Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C,0,0.32908267,8008 -53545,COc1ccc(/C=C2\SC(=O)N=C2N)cc1OC,0,0.63222146,1347 -53558,O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(F)cc1,0,0.5089538,2964 -53563,Fc1cc(F)c2nc(Nc3nc4c(F)cccc4s3)sc2c1,0,0.6555484,1115 -53569,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccccc1,0,0.11408512,22116 -53576,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.19328152,16425 -53579,Cc1csc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)n1,0,0.1299032,21153 -53609,CC1CN/C(=C\C(=O)c2ccc(Br)cc2)C(=O)N1,0,0.51933783,2788 -53624,Cc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.23837395,13050 -53645,COC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.22259338,14217 -53670,N#CCC(=O)NCCCc1ccccc1,0,0.16663387,18533 -53674,O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccc(F)cc1,0,0.28057244,10380 -53719,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1O,0,0.33916685,7593 -53722,O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.17183682,18099 -53764,COCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.2907109,9800 -53773,CCCCn1cnc(C(=O)OCC)c1N,0,0.1724483,18047 -53823,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1,0,0.47683233,3549 -53829,NC(=O)N/N=C/c1c(F)cccc1F,0,0.28269753,10282 -53833,COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)c(F)c1,0,0.8706679,113 -53866,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(Cl)cc1Cl,0,0.28036663,10399 -53868,Cc1ccc(C(=O)O)cc1NC(=O)CN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,0,0.18429711,17162 -53882,CC(NC(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.2029686,15678 -53926,N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(F)cc1,0,0.5880116,1820 -53933,CCC(c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C,0,0.22041447,14377 -53960,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2,0,0.34066957,7542 -54010,COc1cccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)c1,0,0.6555668,1114 -54022,NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc(Cl)cc1,0,0.10489764,22573 -54064,COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O,1,0.8917958,78 -54070,Cc1ccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(Cl)nc2c1,0,0.7873203,331 -54081,CCCC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.18599427,17014 -54086,Cc1ccccc1Nc1nc(N)nc(CSc2ccccc2)n1,0,0.40035295,5432 -54115,S=C(NCC1CCCO1)Nc1ccccc1Cl,0,0.2551366,11944 -54135,COc1ccccc1N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.6350611,1319 -54137,CCCCC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.17773055,17668 -54160,CCC(CC)=NNC(=O)c1ccccc1OCc1ccc(F)cc1,0,0.55456066,2215 -54162,Cc1ccccc1NC(=S)NC1(C)CCS(=O)(=O)C1,0,0.11564543,22024 -54184,CC(C)C(NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C,0,0.47779137,3533 -54200,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,0,0.40532312,5270 -54212,Cc1ccc(NC(=O)C(Nc2cccc(C)c2)c2ccccc2)cc1,0,0.36126807,6675 -54228,COCC(=O)Nc1ccccc1Br,0,0.22317189,14181 -54242,COC(C(=O)NC1CC1)c1ccccc1,0,0.18380451,17193 -54278,C/C(=N/N=C/c1ccc(N(C)C)cc1)c1ccccc1,0,0.58552325,1861 -54284,CCc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.31018066,8819 -54292,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1,0,0.09322199,23052 -54294,COc1ccc2nc(SCC(=O)Nc3ccccc3)[nH]c2c1,0,0.18233354,17323 -54295,CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1,0,0.3089663,8871 -54301,CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2OC)c1,0,0.47092247,3676 -54310,Cc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.3107399,8788 -54319,CC(C)CN(CC(C)C)C(=S)NC1CCCCC1,0,0.24074054,12896 -54320,O=C(CCN1CCCCC1)N/N=C/c1ccc(Br)cc1,0,0.35979718,6733 -54336,Cc1cccc(NN=C2c3ccccc3-c3ccccc32)c1,0,0.6025032,1654 -54364,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.19679639,16158 -54372,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.28578982,10081 -54399,COC(=O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O,0,0.32415587,8223 -54413,Clc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.41048342,5122 -54439,COc1ccccc1C1=NOC(COC(=O)c2ccc(Br)cc2)C1,0,0.30520427,9074 -54447,COc1ccc2c(c1)CC/C2=N\NC(=O)c1ccccc1,0,0.51616234,2830 -54469,Cc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.42873147,4622 -54472,COC(=O)c1ccc(CNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.11247516,22199 -54476,CCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1,0,0.29955226,9355 -54488,COC(=O)Nc1nc(Sc2ncc(C(F)(F)F)cc2Cl)n[nH]1,0,0.26321742,11435 -54514,CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1nc2ccccc2[nH]1,0,0.33763048,7656 -54580,Fc1ccc(N/N=C/c2ccncc2)c(F)c1,0,0.49541637,3221 -54587,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccs3)ccc2N2CCOCC2)cc1,0,0.5740373,1996 -54621,COc1ccc(CC(=S)N2CCOCC2)cc1F,0,0.19427808,16341 -54634,CC(C)(CO)NCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CNC(C)(C)CO)c1Cl,0,0.12904873,21200 -54644,COc1cc(C(=O)Nc2ccc(C(C)=O)cc2)c(Br)c(OC)c1OC,0,0.48821622,3356 -54650,CC1(C)COC(/C=C/c2ccc([N+](=O)[O-])cc2)=N1,1,0.5326815,2533 -54653,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,1,0.23069273,13605 -54656,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl,0,0.2387628,13017 -54659,C=CCOc1c(Br)cc(/C=N/O)cc1OCC,0,0.6141328,1519 -54661,COc1cc(C=O)ccc1OCCCOc1ccccc1[N+](=O)[O-],0,0.62230766,1456 -54664,Cc1ccc(CSCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20829488,15255 -54698,COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,0,0.25559688,11909 -54721,Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1,0,0.3085949,8895 -54726,CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1,0,0.1884538,16825 -54728,CCOc1cc(/C=N/O)ccc1OCc1ccc(F)cc1,0,0.5120552,2914 -54729,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.40651837,5237 -54741,COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc(OC)c1OC,0,0.728771,602 -54742,COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1,0,0.49683607,3185 -54745,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1,0,0.23479365,13296 -54750,COCCCNC(=O)C(=O)NC1CCCCCC1,0,0.14707181,20006 -54757,COCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.19196099,16536 -54758,CC(C)C(=O)NCCc1c[nH]c2ccccc12,0,0.22425514,14097 -54786,CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1,0,0.6119598,1543 -54787,Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.41143504,5088 -54796,Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl,0,0.5278234,2630 -54817,O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.5706963,2030 -54837,N#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O,0,0.4012226,5397 -54851,COC(=O)NC1CCC(NC(=O)OC)CC1,0,0.19213937,16518 -54852,COCCNC(=O)CCCC(=O)NCCOC,0,0.10974769,22318 -54864,COc1ccc(CCN2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1OC,0,0.18611671,17003 -54870,CCCCC(CC)CNC(=O)/C=C/c1ccc(F)cc1,0,0.17785178,17654 -54875,CCCCC(=O)NCc1ccc(Cl)cc1,0,0.17877124,17573 -54881,CCC(CC)C(=O)NCCCCc1ccccc1,0,0.19782518,16082 -54890,Cc1cc(C)nc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.37718123,6164 -54891,COc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.28295076,10265 -54898,O=C(NCc1ccco1)c1c(F)cccc1Cl,0,0.24713357,12463 -54900,COC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F,0,0.36742827,6462 -54904,O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1,0,0.52993196,2583 -54911,CCCCC(CC)C(=O)NCc1ccc(F)cc1,0,0.14785779,19957 -54925,CCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1,0,0.45297873,4042 -54930,CC1CCCN(C(=O)CCc2ccccc2)C1,0,0.11038895,22288 -54937,CC(NC(=O)CSCc1ccccc1Br)c1ccccc1,0,0.15288125,19582 -54964,CCCCCC(=O)NC(=S)Nc1ccc(Br)cc1C,0,0.23135917,13564 -54966,CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(OC)cc2)C1=O,0,0.5184025,2808 -54986,CC/C(=N\N=C1\SC(C)C(=O)N1Cc1ccco1)c1ccccc1,0,0.20058306,15865 -54992,CCN(CC)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.22512013,14028 -55008,Cc1cccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.19819993,16050 -55009,CCCCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.30214146,9225 -55012,CCOc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.35057464,7106 -55073,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n[nH]1,0,0.15559243,19344 -55077,COc1cc(NC(=S)NC2CC2)c(OC)cc1Cl,0,0.31345382,8668 -55089,Cc1cc2c(cc1C)C(c1cccc([N+](=O)[O-])c1)CC(=O)N2,0,0.72342265,630 -55095,Cc1cc(Cl)cc(Cl)c1CNc1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.5990268,1695 -55098,COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O,0,0.11824408,21868 -55104,Cc1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1,0,0.49509093,3227 -55126,CC(C)OCCCN(Cc1ccncc1)C(=O)Nc1cccc(Cl)c1,0,0.12721317,21316 -55131,Nc1ccc(/C=C/C(=O)c2ccco2)cc1,0,0.6991619,781 -55137,CN(C)c1ccnc2sc3c(NCC(O)CO)ncnc3c12,0,0.44694644,4172 -55163,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.25480616,11958 -55175,CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC,0,0.5937085,1752 -55184,O=[N+]([O-])c1ccc(Cl)cc1Sc1ccccn1,0,0.49572706,3208 -55193,COc1cccc(OC)c1OCCOc1ccc(C(=O)c2ccccc2)cc1,0,0.7234469,629 -55248,COc1ccccc1C(=O)NN=C1CCN(Cc2ccccc2)CC1,0,0.33576372,7738 -55249,NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1,0,0.2569322,11832 -55256,S=C(NCCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl,0,0.71890146,660 -55270,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])cc2c1,0,0.59719396,1715 -55282,Cc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccccc2)c1=O,0,0.40731776,5215 -55291,C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.25766796,11786 -55299,CCCCNC(=S)N(C)/N=C/c1ccccc1F,0,0.5719783,2017 -55313,CCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl,0,0.5966127,1723 -55349,CCn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.19378553,16388 -55388,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(=O)C(C)C,0,0.38307652,5981 -55399,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1,0,0.09281022,23068 -55406,Cc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1,0,0.6272256,1403 -55417,O=C(COC(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.13858233,20601 -55428,CCN(CC)c1ccc(/C=N/OC(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.8336564,194 -55455,CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1CC,0,0.23078749,13600 -55497,CCOC(=O)c1cccnc1NC(=O)c1ccccc1,0,0.20960164,15169 -55548,NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,1,0.40291584,5351 -55553,COc1ccc(OC)c(CN(CCN2CCOCC2)C(=O)Nc2ccccc2)c1,0,0.21628052,14657 -55561,Cc1ccc(NCC(=O)NNC2=NCCC2)c(C)c1,0,0.24742873,12433 -55573,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.20313351,15667 -55588,COc1cccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCC4)c1,0,0.31411546,8642 -55597,COc1ccc(CSc2nncn2C)cc1[N+](=O)[O-],0,0.1451559,20140 -55599,COc1cc([N+](=O)[O-])ccc1NC(=O)CC1SC(=Nc2ccc(F)cc2)N(CCC2=CCCCC2)C1=O,0,0.18652596,16969 -55613,O=C(Cc1noc2ccccc12)Nc1ccc(Cl)cc1,0,0.2844293,10183 -55630,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,1,0.20374899,15619 -55644,CC1CCCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)C1,0,0.3437571,7405 -55673,COc1ccc(-c2c(C(C)=O)c(C)n(C)c2C)cc1,0,0.46076134,3874 -55703,CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1,0,0.30628163,9010 -55707,Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.5380801,2460 -55719,COC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C,0,0.41031718,5129 -55722,Cc1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1,0,0.21920335,14453 -55733,COc1cc(NC(=S)N2CCCC(CO)C2)c(OC)cc1Cl,0,0.1937355,16391 -55738,Clc1ccc(N/N=C/c2ccncc2)cc1Cl,0,0.6239986,1437 -55749,O=C(CNc1ccccc1)NNC1=NCCC1,0,0.1950001,16289 -55764,C=CCOc1ccc(CNc2ccc(NC(=O)CC(C)C)cc2)cc1OC,0,0.35345432,6999 -55768,CC(=O)c1c(C)[nH]c(-c2ccccc2)c1C,0,0.4367503,4422 -55781,O=C(N/N=C\c1cn[nH]c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,1,0.7107441,703 -55798,CC(=O)Nc1cccc(NC(C)=C(C#N)C#N)c1,0,0.33585218,7736 -55823,Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCCCC2,0,0.40251082,5366 -55827,COC(=O)N/N=C/c1cccnc1,0,0.34368932,7408 -55833,Cc1ccc(-c2cn(-c3ccccc3)c(SCC(N)=O)n2)cc1C,0,0.31035727,8814 -55870,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.24672678,12492 -55879,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1,0,0.40185714,5383 -55886,Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N(C)C,0,0.32940942,7990 -55894,Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C,0,0.5078815,2980 -55904,C/C(=N/NC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.35817903,6800 -55905,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1,0,0.14816628,19931 -55917,Fc1ccc(CNCc2ccc(Br)cc2)cc1,0,0.3670794,6477 -55930,CCOCC(=O)Nc1nc(C)cc(C)n1,0,0.24383645,12692 -55931,c1ccc(SCCOCCN2CCc3ccccc3C2)cc1,0,0.2125643,14962 -55949,CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2472161,12456 -55952,Cn1nc(N)c2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc21,0,0.7469242,506 -55958,CCC(=O)Nc1cc(C(C)(C)C)ccc1C(C)=O,0,0.1723685,18058 -56022,C/C=C/c1ccc(OC(C)=O)c(OC)c1,0,0.34243432,7461 -56072,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)OC)c2oc(=O)ccc12,0,0.32167214,8338 -56100,Cc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1C,0,0.27191868,10898 -56115,Cn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1,0,0.15651567,19276 -56124,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(F)c1,0,0.33284917,7853 -56158,CC(Oc1ccccc1F)C(=O)NN,0,0.23483354,13294 -56163,COCCN=c1scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12,0,0.79827535,293 -56189,CCOc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.31072944,8789 -56193,COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1,0,0.47682744,3550 -56208,O=C(NCc1cccc(Cl)c1)NCc1cccc(Cl)c1,0,0.35863662,6776 -56217,CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O,0,0.30960035,8839 -56220,CCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O,0,0.37911275,6107 -56229,CCc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2s1,0,0.35419708,6964 -56234,COc1ccc(N/C=C/C(=O)C(F)(F)F)cc1,0,0.53215015,2539 -56248,CCNC(=O)NC(=O)CSc1ccccc1F,0,0.12608267,21393 -56258,Cc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2s1,0,0.41397977,5018 -56261,CCN(C(=O)COc1cccnc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.20918849,15186 -56295,COc1ccc(NC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1,0,0.63453805,1325 -56297,CCNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.25586265,11891 -56341,CCNc1c(NC(C)=O)c(=O)oc2ccccc12,0,0.27634484,10636 -56347,O=C(Oc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1,0,0.4031083,5344 -56352,Cc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1,1,0.65686345,1104 -56397,CC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2,0,0.38422972,5934 -56404,OC1CCCN(C(=S)Nc2ccc(SC(F)F)cc2)C1,0,0.21149297,15037 -56415,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1,0,0.18813074,16850 -56417,OC(COCc1cccs1)CN1CCN(c2ccccc2Cl)CC1,0,0.22341906,14164 -56431,COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1,0,0.38499534,5905 -56453,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OC(C)C(=O)N(C)c2ccccc2)cc1,0,0.2882467,9935 -56471,Cc1cc(C)n(CCc2nc(-c3ccc(C(C)(C)C)cc3)cs2)n1,0,0.30149785,9252 -56487,C=CCN=c1scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1,0,0.5674426,2067 -56493,CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)c1,0,0.6610329,1069 -56507,Cc1cc(NC(=O)c2ccc(F)cc2)n(CCOC(=O)c2ccc(F)cc2)n1,0,0.2582791,11743 -56523,COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1,0,0.14584215,20080 -56524,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O,1,0.87072396,112 -56551,COc1cccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1,0,0.24596654,12556 -56553,NNC(=O)COc1ccc(F)cc1,0,0.3008955,9279 -56554,Cn1cnnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.09594699,22944 -56562,Cc1cc(Br)cc(Cl)c1OCC(=O)NC(=O)NCc1ccccc1,0,0.22615416,13960 -56573,Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1C,0,0.10967206,22324 -56579,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(Cl)cc1,0,0.36419368,6575 -56580,CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1,0,0.2809967,10360 -56590,CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.56800306,2058 -56603,O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)nc12,0,0.80491257,270 -56612,COC(=O)c1ccc(C)c(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.21142094,15043 -56658,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(F)cc1F,0,0.09718988,22895 -56664,Cc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1,0,0.63330746,1339 -56671,CC(C)c1ccccc1NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.11497893,22072 -56689,O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F,0,0.42393988,4736 -56700,COc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(OC)c1O,0,0.6990154,782 -56713,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F,0,0.27662006,10622 -56714,COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C,0,0.2807428,10372 -56715,CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c(=O)c2c1C,0,0.29285598,9692 -56756,N#Cc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.22478195,14055 -56765,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.29140714,9767 -56795,O=C(/C(=N/N=C/c1ccc(O)c(O)c1)c1ccccc1)c1ccccc1,0,0.8102967,257 -56834,COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.31785095,8491 -56850,N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)NCc1ccco1,0,0.6112253,1556 -56859,COc1ccccc1C(=O)Nc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1,0,0.51400644,2876 -56871,Nc1[nH]c(N=NC(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.6081612,1589 -56904,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.23379959,13394 -56905,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17751697,17687 -56908,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1,0,0.17327614,17988 -56920,COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC,0,0.2749185,10715 -56923,Cc1cccc(NC(=S)N(c2ccccc2)C(C)C)c1C,0,0.29054278,9812 -56927,Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)c1C,0,0.31104612,8773 -56955,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(OC(F)F)cc1,0,0.24177818,12819 -56966,Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2c2ccccc12,0,0.15580006,19326 -56968,Cc1cc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)ccc1[N+](=O)[O-],0,0.17301644,18006 -56990,O=C(COC(=O)Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.12389056,21536 -57005,C=CCNc1nc(-c2cc3ccccc3o2)cs1,0,0.38702703,5853 -57039,CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1,0,0.3160663,8560 -57060,COC1=CCC2([N+](=O)[O-])CN(C)CC1([N+](=O)[O-])C2,0,0.41899982,4875 -57066,Cc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1,0,0.79619896,302 -57071,O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cccc(Cl)c1,0,0.4222934,4768 -57075,O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCCC1,0,0.11753012,21913 -57082,CC(=O)N1N=C(c2ccccc2)OC1(C)CC(=O)Nc1ccccc1,0,0.20833649,15249 -57083,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccccc1,0,0.10736223,22451 -57087,Cc1nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2s1,0,0.44351512,4256 -57096,CCc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1,0,0.1811536,17407 -57110,Cc1ccc(CNC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1,0,0.2339527,13379 -57123,COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC,0,0.29661673,9491 -57140,CC(=O)c1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.275355,10686 -57156,CCOc1ccc(-n2c(O)c(/C=N/NC(=O)C3COc4ccccc4O3)c3ccccc3c2=O)cc1,0,0.7336113,566 -57167,Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1,0,0.3927132,5666 -57188,O=C1CCCC(O)=C1N=Nc1c(Cl)cc(Cl)cc1Cl,0,0.48763162,3369 -57190,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.53202534,2543 -57194,COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1,0,0.3389429,7602 -57202,O=C(COC(=O)c1cccc(Br)c1)NCCc1ccccc1,0,0.121987,21652 -57226,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NCc1ccc2c(c1)OCO2,0,0.1879203,16859 -57236,COc1cccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.4988851,3153 -57238,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(C)c1,0,0.29889196,9385 -57239,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.1448082,20167 -57247,Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)c(C)o1,0,0.7385819,546 -57248,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1,0,0.5653618,2086 -57250,S=c1[nH]ccn1-c1cccc(Cl)c1,0,0.25078383,12215 -57263,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)cc(C)c1,0,0.21633719,14650 -57264,O=C(COC(=O)CNC(=O)c1cccc(F)c1)NCCC1=CCCCC1,0,0.07768066,23553 -57291,COc1cccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1,0,0.66927546,1001 -57304,O=C(/C=C/Nc1ccc(Cc2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F,0,0.35395575,6976 -57317,CCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1,0,0.072990336,23654 -57322,O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.17714322,17708 -57344,Cc1ccsc1/C=N/Nc1nc2ccccc2[nH]1,0,0.8456236,157 -57348,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1,0,0.7255633,617 -57378,Cc1ccc(C(=O)NC(C)c2ccc(F)cc2)cc1,0,0.36574906,6525 -57385,Cc1cccc(CSC(=N)N)c1,0,0.25536928,11923 -57392,Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c(C)c1,0,0.75082266,490 -57415,CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC,0,0.59253573,1766 -57420,CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1ccc2c(c1)OCO2,0,0.5659494,2082 -57445,CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2,0,0.25559515,11910 -57457,CCNC(=O)COc1ccc(C=O)cc1OC,0,0.23892657,13001 -57466,COc1ccc(OC)c(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCS2)c1,0,0.44813544,4144 -57475,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2,0,0.18734407,16904 -57485,O=C(Nc1ccccc1-c1ccccc1)c1cccc(C(F)(F)F)c1,0,0.4406704,4340 -57495,O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.53664565,2483 -57500,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cccs1,0,0.42259845,4759 -57517,O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1,0,0.3133211,8674 -57530,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c2ccc(C)nc21,0,0.2693014,11072 -57536,O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1Cl,0,0.102192156,22692 -57545,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.43127096,4560 -57563,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ncc(Cl)cc1Cl,0,0.71428525,681 -57567,COc1ccc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1,0,0.40352505,5337 -57579,CCOc1ccc(/C=N/OCC(=O)NCc2cccs2)cc1,0,0.47513574,3587 -57626,O=C(CSc1ccccc1Cl)NC1CCCc2ccccc21,0,0.27270135,10849 -57646,NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.09461251,22995 -57655,Cc1cccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc12,0,0.57622886,1966 -57680,CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.5301849,2578 -57687,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.22612154,13963 -57712,CCCNC(=O)OCCC12CC3CC(CC(C3)C1)C2,0,0.22700514,13890 -57720,Cc1ccc(C)c(OCC(=O)N2CCCN(C)CC2)c1,0,0.1118347,22228 -57756,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(OC(F)F)c1,0,0.5384828,2454 -57778,Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1,0,0.64381385,1229 -57780,Cc1cccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c1C,0,0.37961644,6083 -57790,O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1,0,0.43054655,4583 -57794,COc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.21154521,15033 -57822,O=C(CN1CC=C(c2ccccc2)CC1)Nc1c(Cl)cccc1Cl,0,0.32811844,8053 -57826,Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCC2CCCO2)c1C,0,0.42395425,4735 -57834,CC(C)c1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cnn(-c3ccccc3)c2)cc1,0,0.36869985,6433 -57839,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.23458616,13321 -57840,CP(=O)(Nc1ccccc1Br)Oc1ccccc1,0,0.36859173,6437 -57842,Cc1noc(C)c1C(=O)Nc1nc(-c2ccccc2Cl)cs1,0,0.47141302,3673 -57863,Cc1cc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12,0,0.6702099,991 -57881,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.301903,9238 -57885,CC(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br,0,0.17769256,17673 -57886,CC(C)(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br,0,0.15548196,19356 -57889,CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.2280398,13801 -57900,CCc1cccc(CC)c1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1,0,0.10071661,22754 -57914,Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccccc3)nn12,0,0.16260056,18821 -57927,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)c(C)n1-c1ccccc1,0,0.26962793,11049 -57954,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CC3Sc4ccccc4NC3=O)c2C)cc1,0,0.28557193,10096 -57979,COc1ccc(NC(=O)COC(C)=O)cc1Cl,0,0.14807047,19945 -57981,CCC(C)c1ccccc1NC(=O)Cc1coc2cc3c(cc12)CCC3,0,0.5467986,2341 -57991,CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)n1,0,0.41061223,5113 -58009,CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.113659404,22140 -58016,Cc1cc(C)cc(-n2cc[nH]c2=S)c1,0,0.2499467,12271 -58023,O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC(=O)NCc1ccccc1,0,0.2890011,9887 -58027,COCCN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.077122584,23565 -58033,COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1,0,0.5068651,3004 -58036,Cc1ccc(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1C,0,0.19850604,16018 -58065,CCCNC(=S)NCc1ccc(Cl)cc1,0,0.37270832,6317 -58072,CC1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)C1,0,0.63736707,1296 -58081,COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cnc(C)cn3)C2=O)cc(OC)c1OC,0,0.5078257,2981 -58086,COc1ccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2-c2ccccc2C)c2ccccc2)cc1Cl,0,0.5064229,3015 -58093,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O,1,0.22068898,14350 -58106,Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.1862594,16990 -58126,C/C(N)=C(/C#N)C(=O)CSc1cc(Cl)ccc1Cl,0,0.24528664,12597 -58129,COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC,0,0.29991332,9339 -58194,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1,0,0.23251806,13480 -58196,CCCCNC(=S)Nc1ccc2cn[nH]c2c1,0,0.32356232,8251 -58206,CN(C)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.19187248,16544 -58220,Cc1cccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1,0,0.20874587,15219 -58232,CCOc1ncccc1C(=O)OCc1ccc(Cl)cc1,0,0.30942273,8844 -58245,COCCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCCOC)c(C)c3)CCCCC2)cc1C,0,0.40109965,5403 -58274,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.053653702,23910 -58297,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,0,0.48728797,3372 -58305,O=C(NC1=NCCS1)c1sc2cc(Cl)cc(Cl)c2c1Cl,0,0.6163526,1502 -58307,COc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.84524065,159 -58308,CCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.7315866,577 -58335,Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nnc2-c2cccnc2)c(C)c1,0,0.26889256,11102 -58349,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.33921883,7589 -58392,CCc1nc2ccccc2c(C(=O)Oc2ccc(C(=O)OC)cc2)c1C,0,0.62084824,1464 -58413,Cc1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.27355498,10795 -58417,CC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.19702275,16146 -58428,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.29768118,9439 -58444,COc1cccc(CN(C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1,0,0.5501899,2283 -58473,N#Cc1ccc(CSc2nnc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)s2)cc1,0,0.2547509,11969 -58476,Nc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.20414245,15585 -58492,CNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC)cc3)CCCCC2)cc1,0,0.38899973,5788 -58537,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1C,0,0.07830991,23533 -58549,CCc1cccc(C)c1NC(=O)COn1nnc2ccc(C(F)(F)F)cc21,0,0.27845854,10509 -58558,Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(Br)cc1,0,0.3251146,8175 -58573,COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1[N+](=O)[O-],0,0.10757583,22438 -58574,COc1cccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)c1,0,0.1375261,20678 -58581,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1,0,0.29142752,9764 -58591,CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.15395114,19481 -58594,COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1,1,0.6506142,1159 -58602,CC(C)NC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.14726837,19999 -58603,N#CCCn1cc(C(=O)Nc2ccccc2Cl)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.42427418,4726 -58607,Cc1ccc2nc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1,0,0.2345879,13320 -58612,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1,0,0.18695745,16931 -58625,O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1,0,0.15610476,19306 -58646,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1,0,0.17330556,17981 -58674,Cc1ccccc1NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1,0,0.17320447,17993 -58675,N#Cc1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.12027749,21751 -58676,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.123499215,21565 -58682,COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.34261447,7451 -58692,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1,0,0.17950112,17509 -58696,CCCCn1c(O)c(N=Nc2ccccn2)c2ccccc21,0,0.51418,2872 -58703,O=C(O)c1cccnc1Sc1ccccc1,0,0.13417478,20898 -58713,Cc1c(Cl)cccc1NC(=O)CNc1cccc(S(=O)(=O)N(C)C)c1,0,0.2597478,11651 -58737,COc1ccc(-c2csc(NC(=O)CCCc3cccs3)n2)cc1,0,0.33717635,7673 -58753,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(F)cc1,0,0.23484586,13290 -58762,COc1ccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC,1,0.66847974,1007 -58769,CC(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.14376359,20247 -58779,COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)ccc1OCC#N,0,0.15669161,19263 -58781,C/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2,0,0.3918514,5698 -58853,O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCCCC1,0,0.28262547,10287 -58859,Cc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1,0,0.23860578,13032 -58860,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O,0,0.12833814,21250 -58863,Cc1ccc(NC(=O)CN(C)C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1,0,0.17618085,17778 -58888,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.16060942,18963 -58894,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSC1CCCCC1,0,0.11886825,21827 -58895,Cc1cccc([N+](=O)[O-])c1NC(=O)CN(Cc1ccccc1)Cc1ccccc1,0,0.34711966,7264 -58903,COc1ccccc1COCC(O)CN(Cc1ccco1)Cc1ccccc1O,0,0.54955274,2293 -58919,COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC#N,1,0.8143159,248 -58924,COc1cccc(/C=C/C(=O)Nc2ccc(OC)nc2)c1,0,0.7147202,680 -58925,CCC(CC)c1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.45074293,4086 -58933,CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)nnc2-c2cccnc2)cc1,0,0.17634118,17771 -58951,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C,0,0.17526457,17854 -59016,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.22914597,13730 -59017,Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.117814824,21888 -59026,Cc1nc2ccc(Cl)cc2c(-c2ccccc2Cl)c1CC(=O)O,0,0.5986998,1699 -59033,CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1,0,0.20877506,15213 -59035,CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.34182036,7494 -59042,Cc1ccsc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.11755689,21911 -59054,CNC(=O)NC(=O)C(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.054017894,23906 -59089,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1,0,0.3168668,8530 -59114,COc1ccc(COCC(O)CN(Cc2ccco2)Cc2ccccc2O)cc1,0,0.5432277,2384 -59117,COc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.44600356,4189 -59125,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1,0,0.23611695,13188 -59166,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC(=O)c2cccs2)ccc1Cl,0,0.11931451,21799 -59192,COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3cc(C)ccc3C)c3ccccc3c2=O)cc1OC,0,0.5306877,2565 -59200,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1608465,18949 -59202,O=C(O)CCCC(=O)NNc1ncnc2ccccc12,0,0.1365575,20753 -59208,CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc21,0,0.314339,8631 -59249,COc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC,0,0.5869057,1839 -59275,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.1489732,19874 -59280,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.10104251,22735 -59281,CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(F)c(F)c1F,0,0.14733216,19993 -59291,CCN(CC(=O)Nc1cccc(OC)c1)c1ncnc2sc(C)c(C)c12,0,0.6005575,1674 -59295,CCOc1cc(C(=O)Nc2cc(C)ccc2OC)ccc1OCC(=O)N1CCCCC1,0,0.20917219,15189 -59302,CN(CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl,0,0.22660099,13923 -59319,COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1,0,0.11110892,22255 -59333,COC(=O)CCc1sc(NC2CCCCC2)nc1-c1ccc(OC)cc1,0,0.39980668,5457 -59334,Cc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C,0,0.52314913,2724 -59340,Cc1cccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1,0,0.6647671,1043 -59341,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1,0,0.36182117,6664 -59355,c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1,0,0.7070089,729 -59391,CCOC(=O)N/N=C1\CC(C)CC(C)(C)C1,0,0.29058424,9809 -59420,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.2584177,11732 -59435,O=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1,0,0.11679864,21952 -59441,CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12,0,0.6886292,855 -59449,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(SC(F)F)cc1,0,0.1321472,21016 -59454,CC(C)NC(=S)Nc1cccc2cnccc12,0,0.290667,9805 -59468,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2)c1,0,0.29479066,9585 -59479,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.34243444,7460 -59498,Cc1nn2c(nc(N3CCCCC3)c3ccccc32)c1C=O,0,0.6531182,1142 -59514,COC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(F)cc1,0,0.5149524,2856 -59519,CCOC(=O)c1sc(/N=C/c2ccc(O)cc2O)cc1C,0,0.59292024,1759 -59523,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C)oc1ccccc12,0,0.15684612,19251 -59551,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.4192074,4871 -59569,CCCNCc1nnc(-c2ccccc2Cl)o1,0,0.22784649,13823 -59570,Cc1cc(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1C,0,0.22459397,14073 -59587,CC(C)Cn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.23238403,13491 -59607,CCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.09102062,23136 -59625,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1CC2C=CC1C2,0,0.090287164,23169 -59638,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1OC,0,0.2848621,10142 -59668,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c1,0,0.25818613,11751 -59673,COc1cccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1,0,0.57919073,1933 -59674,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O,0,0.5967591,1719 -59679,CC(NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1,0,0.1766112,17748 -59701,COc1ccccc1NC(=O)CCCc1c[nH]c2ccccc12,0,0.34928194,7162 -59708,CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.7098041,708 -59716,COc1ccc(C)cc1NC(=O)CNc1ccc(C(C)=O)cc1,0,0.25830528,11740 -59740,CC1CN(C(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.24877301,12355 -59769,O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)cc(Cl)c1,0,0.09911351,22816 -59779,COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1O,0,0.10863193,22391 -59783,CCC1CCCCN1c1nc2c(C=O)c(C)nn2c2ccccc12,0,0.5337778,2526 -59816,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(C(F)(F)F)cn1,0,0.25320452,12065 -59821,CN(C)c1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1,0,0.6717471,979 -59822,Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)c1,0,0.041578304,23974 -59826,Cc1c(Cl)cnc(NC(=O)CSc2nncs2)c1Cl,0,0.27786118,10548 -59842,CCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.31109163,8771 -59860,CC(=O)Nc1ccc(C(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,0,0.1949429,16295 -59873,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2)s1,0,0.44494742,4222 -59881,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.22567794,13992 -59882,Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1,0,0.65936345,1083 -59885,Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C,0,0.66956073,996 -59887,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1,0,0.32339966,8257 -59896,C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccc1,0,0.7758716,380 -59915,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.29423675,9618 -59919,Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1[N+](=O)[O-],0,0.28414783,10199 -59920,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.2912752,9777 -59922,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.2504916,12242 -59933,C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.16124561,18923 -59942,COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1,0,0.21272035,14941 -59947,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.25630182,11866 -59952,O=c1[nH]c(CSc2nc(-c3ccccc3)cs2)nc2ccccc12,0,0.55174947,2262 -59960,O=C(COc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20678338,15368 -59968,CN(C)S(=O)(=O)c1cccc(N=C2NN=C(c3ccccc3)CS2)c1,1,0.5974662,1712 -59973,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OC(F)(F)F)cc1,0,0.30385217,9142 -59998,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1,0,0.16670397,18526 -60003,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.35432777,6952 -60004,Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1,0,0.5653824,2085 -60009,COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O,0,0.68960625,849 -60015,CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.40657803,5234 -60022,C/C(=N\NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccncc1,0,0.3044018,9115 -60024,COc1ccc(-n2cnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.13575661,20807 -60059,CN1/C(=C\C=N\NC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21,0,0.7713295,392 -60107,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.14324005,20289 -60108,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(C)noc2C)c1,0,0.17651466,17757 -60119,CCc1nc2ccc(C(=O)O)cc2nc1CC,0,0.24121362,12874 -60127,COc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.16629237,18551 -60132,Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c2ccccc12,0,0.5564966,2191 -60138,Cn1c(O)c(N=NC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc21,0,0.7695975,403 -60163,Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.56512904,2087 -60166,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1,0,0.15138769,19694 -60169,O=c1[nH]c(Cc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c12,0,0.5560236,2197 -60214,COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.4978048,3169 -60218,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.66684234,1026 -60224,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NS(=O)(=O)c1ccc(Br)cc1,0,0.44965303,4106 -60236,COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc1O,0,0.6754162,959 -60237,O=C(O)c1cccc(N/N=C/c2cccs2)c1,0,0.31041467,8808 -60252,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1,0,0.33607775,7720 -60265,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(C)s3)ccc2Cl)cc1,0,0.3362931,7709 -60306,CC1(C)CC(=O)/C(=C(\O)Cc2ccccc2)C(=NCCCCCC(=O)O)C1,0,0.13542542,20829 -60331,COc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24473256,12637 -60382,CCn1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.37206107,6331 -60392,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccccc2)c1,0,0.29801762,9425 -60396,Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17794791,17642 -60417,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.28842804,9926 -60438,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccco1,0,0.17231107,18063 -60439,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)c1,0,0.645825,1214 -60464,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1,0,0.29827556,9412 -60467,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.17516805,17860 -60468,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.23493245,13285 -60483,Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1,0,0.31749448,8508 -60489,Cc1nc(CC(=O)NNS(=O)(=O)c2ccc(F)c(Cl)c2)cs1,0,0.15911578,19071 -60513,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl,0,0.13282877,20970 -60528,Cc1ccc(NC(=O)CSc2nnnn2C)cc1S(=O)(=O)N(C)C,0,0.13836652,20618 -60535,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)n2C,0,0.2610504,11565 -60544,O=C(Nc1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1743405,17920 -60550,CC(Sc1nc2ccccc2s1)C(=O)Nc1ccc2c(c1)OCO2,0,0.40283695,5354 -60551,CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccccc1SC,0,0.19617184,16208 -60557,CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1,0,0.38040662,6065 -60589,CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)[nH]c(=O)c12,0,0.37279907,6314 -60628,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,0,0.51150596,2918 -60680,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O,0,0.2526458,12093 -60685,O=C(O)c1ccccc1SCc1cn2ccccc2n1,0,0.15469007,19414 -60714,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.3134817,8665 -60725,COc1ccccc1OCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.50142705,3104 -60774,CN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.36355984,6592 -60777,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1,1,0.34041107,7547 -60785,CN(C(=S)Nc1cccnc1)c1ccc(O)cc1,0,0.30353433,9161 -60791,Cc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.21416831,14834 -60794,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.14339492,20281 -60797,CC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.19743183,16106 -60805,COc1cc2nc(CSc3nc(-c4ccc(F)cc4)cs3)[nH]c(=O)c2cc1OC,0,0.5803195,1920 -60806,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1OC,0,0.26271468,11467 -60807,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1,0,0.45515358,3991 -60809,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O,0,0.20403141,15593 -60819,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccccc1Cl,0,0.1708392,18191 -60836,CCCCc1ccc(NC(=S)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1,0,0.3460982,7312 -60838,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)c1,0,0.24593264,12561 -60864,CCCCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.46475688,3788 -60874,CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.41277254,5048 -60880,CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCOC)C3Nc2ccc(CC)cc2)cc1,0,0.48097032,3477 -60882,CC1=C(C(=O)NCCc2ccc(C)cc2)C2(CCC(C)CC2)OC1=O,0,0.20712301,15340 -60883,Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1C,1,0.6144186,1517 -60918,COc1cc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC,0,0.350811,7093 -60919,CCN(CC)c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1,1,0.60444045,1630 -60926,CCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(N)=O)c1C,0,0.18739225,16895 -60933,CCC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.21259946,14955 -60937,COC(=O)NNC(=O)COc1cc(C)ccc1C,0,0.17322154,17992 -60939,CCc1c(O)c(/C(C)=N\O)c(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.36699542,6479 -60947,CSCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.32190153,8323 -60949,O=C(c1cc2ccccc2[nH]1)N1CCOCC1,0,0.1776392,17676 -60970,C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C(F)(F)F)c1,0,0.37473172,6253 -60979,Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1,0,0.3133615,8672 -61002,CC(C)NC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.14957067,19839 -61012,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccc(C)cc2)C1,0,0.47926056,3505 -61014,COc1ccc(OC)c(CNC(=O)CCCc2cn(C)c3ccccc23)c1,0,0.35076913,7097 -61022,Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.2295657,13701 -61036,CCCc1nn(C)c(C(=O)Nc2cccc(CC)c2)c1Cl,0,0.35194823,7047 -61062,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.7366473,552 -61064,Cc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.33056843,7939 -61072,CC(C)(C)N(NC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1,0,0.16020016,18994 -61085,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F,0,0.22109547,14315 -61087,CCN(CC)c1ncnnc1-c1ccccc1,0,0.43237016,4528 -61097,COC(=O)N/N=C/c1c(C)cc(C)cc1C,0,0.6459436,1213 -61100,CCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1,0,0.26395354,11395 -61103,C#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC,0,0.6167164,1499 -61105,C1=CC2CCC1ON2c1ccccc1,0,0.35535908,6908 -61135,CCCc1nn(C)c(C(=O)Nc2ccc(CC)cc2)c1Cl,0,0.3650238,6552 -61147,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(Br)o1,0,0.6545363,1125 -61177,CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.47835237,3522 -61181,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1,0,0.6131595,1533 -61185,COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1,0,0.60773337,1592 -61195,Cc1ccc(Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)cc1,0,0.35597545,6884 -61200,Nn1c(COc2cccc(Cl)c2)nc2ccccc2c1=O,0,0.49184042,3295 -61216,COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.22393039,14123 -61229,O=C(O)/C=C/C(=O)N1CCN(c2ccccc2F)CC1,0,0.13072708,21106 -61248,O=C(Nc1cccc(F)c1)c1sc(Cl)nc1-c1ccccc1,0,0.55708826,2182 -61270,NC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.19587168,16228 -61288,CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F,0,0.39398497,5630 -61298,CC(C)(C)NC(=S)NNC(=O)c1ccncc1,0,0.27933186,10459 -61305,O=C(O)C1C2CC3C(OC(=O)C31)C2Cl,0,0.2632154,11436 -61307,CCn1c(CCNC(=O)c2ccc(C)cc2)n[nH]c1=S,0,0.22734869,13863 -61322,Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.11737717,21923 -61323,Cc1ccccc1CCNCc1ccc(Br)cc1,0,0.3945783,5614 -61330,O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Br)c1,0,0.23430693,13342 -61335,CCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O,0,0.5473392,2325 -61340,C/C(=N\NC(=O)c1nn(C)cc1Cl)c1ccncc1,0,0.42193517,4779 -61341,COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1,0,0.1687439,18359 -61346,CCOc1ccc(N(C(C)C(=O)N/N=C(\C)C(C)(C)C)S(C)(=O)=O)cc1,0,0.19705926,16140 -61357,CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1,0,0.31866455,8456 -61366,COc1cccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)c1,0,0.38826025,5809 -61382,COc1c(C)oc2cc(O)ccc2c1=O,0,0.5567445,2184 -61383,Cc1cc(O)cc(O)c1C(=O)Cc1ccccc1,0,0.33345178,7822 -61386,CCOc1ccc(N(C(C)C(=O)NN=C2CCCCCCC2)S(C)(=O)=O)cc1,0,0.30072403,9291 -61411,COc1cc(Br)c(CCNC(=O)Cc2ccccc2)cc1OC,0,0.28294066,10268 -61416,Cn1cc(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,0,0.47916874,3507 -61421,Cc1ccccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.4578822,3934 -61425,CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1,0,0.3057039,9046 -61434,CCn1ncc(C(=O)Nc2ccccc2C)c1C,0,0.49948388,3141 -61443,COc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1,0,0.3159155,8564 -61458,CCCCn1c(-c2csc(CC)c2)n[nH]c1=S,0,0.1765868,17750 -61482,COc1cccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)c1,0,0.5075162,2991 -61514,COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)NC1CCCCC1,0,0.12046371,21743 -61521,COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1,0,0.18442845,17147 -61543,Cc1nc(NC(C)(C)CO)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2613571,11549 -61545,COCCOC(=O)N/C=C\c1nc2ccccc2c(=O)[nH]1,1,0.5550272,2211 -61546,CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,0,0.5140213,2875 -61548,Cc1cccc(/C=C\c2nc3ccccc3c(=O)[nH]2)c1,1,0.8841396,91 -61553,Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F,1,0.70846677,719 -61578,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC,0,0.15171956,19665 -61592,COc1cc(C(=O)NCc2ccccc2)cc(Br)c1OC,0,0.32423493,8217 -61596,CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC,0,0.56452256,2094 -61609,O=c1[nH][nH]c(-c2ccccc2O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1Cl,0,0.7933126,312 -61627,CS(=O)(=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.5118907,2915 -61628,Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12,0,0.38536158,5891 -61629,COC(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.35558692,6901 -61649,CCCc1ccc(C(C)Nc2ncccc2C#N)cc1,0,0.31755877,8500 -61659,Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC(C)C)c2C)cc1,0,0.27851352,10505 -61671,COc1ccc(N)c2c1OCCC2=O,0,0.36844128,6443 -61676,CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1,0,0.35580653,6890 -61688,Nc1nc(-c2ccccc2)[nH]c(=O)c1N,0,0.42442244,4717 -61697,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(Cl)c1)CCC3,0,0.36715102,6470 -61708,COc1cc(OC)c2cc[nH]c2c1,0,0.33120486,7911 -61711,O=C(Nc1ncccn1)c1ccc(C(F)(F)F)cc1,0,0.2593021,11679 -61733,CCCOP(=O)(OCCC)c1nc(-c2ccccc2)oc1NCc1ccccc1,1,0.6151774,1510 -61771,CC(O)CNc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.27884343,10484 -61783,CCOc1ccccc1CNC(=O)c1nn(CC)cc1[N+](=O)[O-],0,0.21866815,14487 -61792,O=C(NNc1cccc(Cl)n1)c1cccnc1Cl,0,0.3111652,8768 -61820,Clc1c(-c2ccccc2)nnn1-c1ccccc1,0,0.5073445,2993 -61822,C(=N/N1CCOCC1)\c1cccs1,0,0.30819017,8921 -61827,CC(O)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O,0,0.10475191,22583 -61842,CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1,0,0.58066165,1914 -61856,COC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1,0,0.39100266,5729 -61874,CN(C(=O)c1nn(C)cc1Cl)C12CC3CC(CC(C3)C1)C2,0,0.26695815,11209 -61882,CC(=O)NC(NC(C)=O)c1cccc(OCc2ccccc2)c1,0,0.17574221,17817 -61891,Cc1nc2ccccn2c1C(=O)NCC(C)C,0,0.23787233,13080 -61910,CC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1,0,0.30783993,8936 -61911,CCNC(=S)NNC(=O)c1ccccn1,0,0.26202843,11509 -61922,NC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2,0,0.35048988,7109 -61976,Cc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1,0,0.15106615,19717 -62020,CC(C)(C)OC(=O)NC1CONC1=O,0,0.21188293,15004 -62028,Cc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1,0,0.24009937,12933 -62039,Cc1csc(-c2cccnc2)n1,0,0.17973767,17494 -62040,O=C(NCCCN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.46923995,3707 -62065,CC(C)CC(=O)NNC(=O)C(C)C,0,0.14828832,19920 -62076,CCCCCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.34158757,7502 -62096,O=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1,0,0.15245278,19611 -62103,Cc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.2959037,9524 -62110,C=CCNC(=S)NNC(=O)c1csc(CC)c1,0,0.5069766,3002 -62121,Nc1c(CO)nnn1-c1ccccc1,0,0.14781867,19959 -62128,CCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1,0,0.23665299,13156 -62135,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,1,0.92808676,37 -62157,Cc1ccccc1Cn1nc(C)c(NC(=O)C2(C)CC2(Cl)Cl)c1C,1,0.086316176,23309 -62174,O=C(c1ccc(COc2ccccc2Cl)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.38476506,5915 -62183,COc1cccc(C=NCC(C)N=Cc2cccc(OC)c2O)c1O,0,0.7350505,556 -62236,COc1cccc(C=Nc2cc(C)cc(C)c2)c1O,0,0.7078867,722 -62238,CCCCCC(=O)NCC(C)NC(=O)CCCCC,0,0.15800476,19160 -62264,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.36270577,6634 -62266,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1,0,0.8745624,107 -62271,CCc1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.39340788,5644 -62292,COC(=O)c1ccccc1Oc1nc(Cl)cc(OC)n1,0,0.604102,1632 -62299,Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1,0,0.41467673,5000 -62300,CC(C)Oc1c(Br)cc(Br)cc1/C=N/NC(N)=S,0,0.6444564,1226 -62305,CN1CCN(NC(=O)c2cccc(Br)c2)CC1,0,0.22331887,14173 -62312,CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.2586178,11710 -62348,CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1,1,0.19870436,16005 -62384,COC(=O)c1cnc2c(c1C(=O)OC)c(=O)n(C)c(=O)n2C,0,0.14497538,20154 -62412,Cc1ccc(C=Nc2ccccc2C(N)=O)o1,0,0.7005912,769 -62422,CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,0,0.26298216,11453 -62444,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(Cl)cc1,0,0.17781347,17656 -62469,CCc1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3ccccc3n2)cc1,0,0.6291903,1382 -62526,Nc1ccccc1C(=O)NCc1ccc(Cl)cc1,0,0.28806037,9948 -62538,Nc1cnc(-c2ccccc2)nc1Cl,0,0.2494897,12301 -62563,CC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc1,0,0.62349486,1445 -62583,CCN(CC)CCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,0,0.40101242,5405 -62650,O=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,1,0.12848547,21238 -62654,CCCCCn1cnc2sc(CC)cc2c1=O,0,0.3178105,8493 -62690,NC(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.2602214,11620 -62703,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1,0,0.12571415,21424 -62707,N#CCc1cc(-c2ccccc2)n[nH]1,0,0.38918996,5783 -62712,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,0,0.34369862,7406 -62716,CSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1,0,0.2619757,11515 -62721,CC(=O)Oc1c(C)c(=O)n(C)c2ccccc12,0,0.39317065,5648 -62722,C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O,0,0.24765038,12417 -62732,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.28071466,10375 -62733,CN(Cc1ccccc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.35268733,7024 -62777,CN(C(=O)Cc1noc2ccccc12)c1ccccc1,0,0.24557379,12581 -62783,CCN(C(=O)CCC(=O)N(CC)c1ccccc1)c1ccccc1,0,0.23358274,13410 -62791,COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1,0,0.6860382,882 -62807,CC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1,0,0.6429127,1246 -62835,O=[N+]([O-])c1ccc(-c2ccn[nH]2)o1,0,0.58111936,1907 -62844,Cc1cc(C)c(NC(=O)c2cnn(C)c2)c(C)c1,0,0.30831337,8911 -62846,COc1ccc(C)cc1NC(=O)c1ccc(OC(F)F)cc1,0,0.36242533,6643 -62877,Cn1ncc(Br)c1C(=O)N1CCc2ccccc21,1,0.31845728,8462 -62881,COc1ccc2nc(SCC(C)=O)c(C#N)cc2c1,0,0.55211866,2255 -62961,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,0,0.4434976,4258 -62971,CCOc1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1,0,0.42505273,4705 -62986,C=CCc1cccc(/C=N/NC(=O)C(C)Nc2ccc(C)cc2)c1O,1,0.7246373,623 -63013,CCn1cc([N+](=O)[O-])c(C(=O)N2CCOCC2)n1,0,0.290078,9836 -63020,Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1,0,0.4299355,4595 -63025,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)COc1ccccc1,0,0.20829782,15254 -63033,O=P(O)(O)Cc1c(Cl)cccc1Cl,0,0.2296122,13699 -63036,COc1ccccc1/C=C/C(C)=O,0,0.6234401,1446 -63037,O=C(NC(CO)Cc1ccccc1)c1ccccc1,0,0.31753215,8503 -63041,COc1cc(NC(=S)NNC(=O)CC(C)C)c(OC)cc1Cl,0,0.22754617,13851 -63049,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.3287196,8026 -63058,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.21575336,14703 -63065,O=C1OC(c2ccccc2)c2ccccc21,0,0.36237445,6644 -63070,COc1ccc(Oc2c(O)c3ccccc3n(C)c2=O)cc1,0,0.46769983,3736 -63105,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,0,0.5344563,2512 -63106,CCn1ncc(/C=C/C(=O)c2ccccc2)c1C,0,0.83864194,176 -63184,Cc1c(NC(=O)c2cccnc2C(=O)O)cccc1C(=O)O,0,0.13793202,20651 -63199,CC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.31906882,8439 -63221,CSc1cnc2c(=O)[nH]c(=O)n(C)c2n1,0,0.35804686,6806 -63228,O=c1cc(-c2ccc(F)cc2)[nH][nH]1,0,0.35091406,7090 -63250,CCOC(=O)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C,0,0.37625673,6198 -63259,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.40031776,5434 -63267,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2C)c1,0,0.36452708,6563 -63283,O=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.19087793,16627 -63317,CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.4081495,5186 -63325,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccccc3)o2)cc1)C(=O)O,0,0.29587927,9525 -63338,Cc1ccc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)o1,0,0.38522863,5897 -63342,CC#CCCc1nc2ccccc2c(=O)n1N,0,0.26374197,11403 -63346,c1ccc(-c2nnnc3ccccc23)cc1,0,0.35883033,6766 -63360,Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1,0,0.23273486,13470 -63361,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,0,0.31311426,8681 -63377,CCCCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.19659187,16173 -63378,CCCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.20501854,15513 -63383,COCC(C)OC(=O)/C(C#N)=C\c1coc2ccc(C)cc2c1=O,0,0.27776074,10556 -63433,CCOc1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.48658192,3382 -63443,O=C(O)CSc1ncccc1C(=O)O,0,0.027646707,23994 -63483,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C(=O)O)C(C)C,0,0.38093203,6045 -63514,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.15987964,19022 -63546,Cc1csc(C(=O)O)c1-c1c(C)csc1C(=O)O,0,0.23641944,13172 -63549,Brc1ccc(CNCc2cccs2)cc1,0,0.31731713,8518 -63560,COC(=O)c1ccc(NCCC(=O)O)cc1,0,0.09052698,23155 -63573,Cc1sc(NC(=O)CCC(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.16755234,18468 -63580,O=C(COC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.15763192,19194 -63599,C=CCNC(=O)Nc1ccc(Cl)cn1,0,0.36106777,6684 -63602,COc1ccc(NC(=O)c2nc3ccccc3s2)cc1,0,0.4431588,4267 -63611,O=C(O)c1cc(Br)ccc1NN=C1CCCCC1,0,0.15482481,19405 -63613,O=C(Nc1ccccc1)c1ccc[nH]1,0,0.2555244,11914 -63621,CCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.1813672,17391 -63625,COc1cccc(N(CC(=O)N/N=C(\C)c2cccs2)S(C)(=O)=O)c1,0,0.24976198,12281 -63668,CC(c1ccc(C(C)(C)C)cc1)S(=O)CC(O)CO,0,0.25574362,11898 -63672,Oc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.38545322,5887 -63681,COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1,0,0.08427535,23371 -63683,C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1[N+](=O)[O-],0,0.5417423,2404 -63700,Cc1cc(Cl)ccc1NC(=O)CCC(=O)O,0,0.07894692,23519 -63736,CCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.26074108,11589 -63743,CCN(CC)C(=O)Oc1ccc2ccccc2c1Cl,0,0.5068844,3003 -63768,C=CCc1cc(C)ccc1OCCCC(C(=O)OCC)C(=O)OCC,0,0.07701998,23566 -63789,Cc1ccc(C(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.39176506,5702 -63818,COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1,0,0.7605435,449 -63826,O=C(NC(=S)NC1CCSC1=O)c1ccccc1F,0,0.26075637,11586 -63829,Cc1cc(Cl)c(OCCOCCN2CCCCC2)c(Br)c1,0,0.19317637,16437 -63834,Cc1cccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.19346546,16411 -63835,Cc1ccccc1NC(=O)COc1ccc(Br)cc1C,0,0.25619698,11871 -63851,CCC(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1,0,0.3893558,5775 -63852,C=CCc1cc(C)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC,0,0.056855515,23886 -63875,Cc1ccc2nc(NCc3ccccc3)c(C=O)c(=O)n2c1,0,0.649086,1177 -63895,Cc1cc(C(C)(C)C)ccc1OCCCCN1CCCC1,0,0.15939069,19051 -63899,N/C(=N\OC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.26687646,11215 -63901,Cc1cccc(C(C)(C)C)c1OCCN1CCCC1,0,0.23868635,13027 -63912,C=CCNC(=S)Nc1cc(Cl)ccc1OC,0,0.32855034,8031 -63936,CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.20750967,15310 -63937,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.30638814,9007 -63938,CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1,0,0.5855188,1862 -63939,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(F)cc2)CC1,0,0.26257265,11477 -63954,Cc1c(C)c2ccc(OS(C)(=O)=O)c(C)c2oc1=O,0,0.34275115,7449 -63968,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1,0,0.26676577,11226 -63977,COc1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.6440526,1228 -63983,CC(C)CNC(=O)C(=O)Nc1ccc(N(C)C)cc1,0,0.17475712,17894 -63990,CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl,0,0.3330038,7845 -64004,O=C(NC(=S)NCc1cccnc1)c1ccccc1,0,0.31552348,8577 -64009,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC1,0,0.1100752,22307 -64029,Cc1c(NC2=CC(=O)CC(C)(C)C2)ccc([N+](=O)[O-])c1C,0,0.16499025,18645 -64032,Cc1cc(Br)cc(C)c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.5051631,3047 -64034,O=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2,0,0.5875539,1828 -64039,COC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.41783002,4908 -64043,COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.1873911,16896 -64051,CCOc1ccc(C(C)NC(=O)c2cccc(F)c2)cc1,0,0.3372738,7668 -64072,Cc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1,0,0.20905131,15195 -64084,CCCCC1(CC(=O)OC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.19677131,16160 -64086,O=C(CNC(=O)c1ccccc1F)NCCOc1cccc(Cl)c1Cl,0,0.19115002,16608 -64127,O=C(CCc1ccccc1)NCCC1=CCCCC1,0,0.11517406,22063 -64143,COc1cc(NC(=S)NCc2cccs2)cc(OC)c1,0,0.34196478,7489 -64163,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.23608494,13191 -64164,COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.19545989,16252 -64168,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1C,0,0.44899213,4125 -64172,Cc1nc(SCc2ccc(F)cc2)c([N+](=O)[O-])[nH]1,0,0.37148938,6351 -64174,CC(C)CNC(=S)NC(=O)c1ccccc1Cl,0,0.4196177,4852 -64176,CCCOc1ccc2c(CC)cc(=O)oc2c1C,0,0.2029151,15685 -64185,Brc1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.2758206,10666 -64194,CC12COC3(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC1CCC32C,0,0.23473951,13302 -64213,O=C1c2cccc3cccc(c23)N1Cc1ccc(F)cc1,0,0.5139899,2878 -64216,O=C(CNC(=O)c1ccccc1F)NCCOc1ccccc1Cl,0,0.19066447,16644 -64251,CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1,0,0.1312209,21075 -64293,S=C(NCCc1ccccc1)Nc1ccccn1,0,0.46791834,3733 -64327,COc1ccc(C(=O)NCCSc2ccccc2)cc1,0,0.23631202,13179 -64331,O=C(NC(=S)NCCN1CCOCC1)c1ccc(F)cc1,0,0.29664803,9488 -64336,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.14644888,20040 -64370,CCOC(=O)COc1ccccc1/C=N/O,0,0.5035139,3069 -64378,CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OC(C)=O,0,0.55392885,2224 -64386,CCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1,0,0.35980836,6731 -64387,Cc1ccccc1NC(=S)N1CCCC1,0,0.116359994,21976 -64395,CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1,0,0.39803746,5520 -64403,CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13297515,20959 -64422,CNC(=S)NCc1ccc(OC)cc1,0,0.30357164,9159 -64448,COc1ccccc1NC(=S)NCc1cccnc1,0,0.22063473,14355 -64453,Cc1ccccc1C(=O)NC(=S)NC1CCSC1=O,0,0.22893508,13744 -64457,O=C(NC(=S)NCC1CCCO1)c1ccccc1Br,0,0.29500178,9571 -64481,CCOc1ccccc1NC(=S)NC1CCCCC1,0,0.3155315,8576 -64492,O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCCCCC1,0,0.24839337,12379 -64535,COCCCNC(=S)NC(=O)c1ccc(C)cc1,0,0.36588302,6517 -64544,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC)cc1[N+](=O)[O-],0,0.47199827,3656 -64563,Cc1cc(C)cc(NC(=S)NCCCO)c1,0,0.2838418,10211 -64571,CS(=O)(=O)Oc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O,0,0.42042795,4826 -64583,COc1cccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cn3)c3ccccc3n2)c1,0,0.7061939,733 -64588,CCN(CC)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.121126555,21708 -64592,O=C(/C=C/Nc1ccc(F)cc1Br)c1ccccc1,0,0.53728193,2474 -64600,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.28824386,9936 -64603,COC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C,0,0.19256727,16486 -64611,COc1ccc(N=C(NN)c2ccc3ccccc3n2)cc1,0,0.57069546,2031 -64618,N#Cc1cc(NCC2CCCO2)c([N+](=O)[O-])cc1C#N,0,0.30750558,8947 -64623,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.22557987,13998 -64633,CCCCOC(=O)Nc1ccc(N(C)C)cc1,0,0.27156138,10915 -64638,COCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.29819044,9419 -64647,CC1CCCC(C)N1C(=O)C1CCCCC1,0,0.24974622,12282 -64658,COc1ccc(CNC(=O)CSc2nc3ccc(N)cc3s2)cc1,0,0.38149402,6026 -64692,COc1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,0,0.36109245,6682 -64694,CC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1,0,0.5457527,2355 -64701,Cc1occc1C(=O)NCc1ccco1,0,0.21839139,14505 -64708,O=CN1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.20351607,15634 -64709,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC1CC2CCC1C2,0,0.27169013,10908 -64728,Cc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.37557092,6230 -64754,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.35726276,6834 -64763,COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)c(OC)c1,0,0.37351975,6291 -64766,COc1ccc(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.36969835,6400 -64782,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)c1ccc(F)cc1,0,0.36280707,6628 -64787,COc1cc(/C=N/O)cc(Br)c1OC,0,0.6009516,1664 -64797,CCN(CC)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.3826821,5993 -64816,CC(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.22881588,13749 -64825,COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.32796696,8061 -64826,C#CC(CC)(CC)NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3985583,5497 -64875,CCCCN(CC)C(=O)Cc1ccc(Br)cc1,0,0.14792539,19952 -64876,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.16983622,18262 -64886,COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1,0,0.40505257,5283 -64890,COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F,0,0.4654439,3772 -64896,O=C(CCC1CCCC1)Nc1ccc([N+](=O)[O-])cn1,0,0.35947865,6749 -64898,CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1,0,0.0983349,22848 -64906,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC,0,0.11013024,22301 -64908,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.34286866,7441 -64916,CCCCCc1nnc(NS(C)(=O)=O)s1,0,0.1547568,19412 -64928,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.32144666,8348 -64950,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1,0,0.35870185,6772 -64963,COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])cc1OC,0,0.5940272,1748 -64967,CSc1ccc(/C=C/c2cc(=O)c3ccccc3[nH]2)cc1,0,0.8414125,167 -64971,O=C(NCc1ccccn1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.51493037,2858 -64972,COc1cc(C(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.33517504,7757 -64982,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1,0,0.4067798,5229 -65023,COc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OC,0,0.46962714,3701 -65048,CCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,0,0.09594022,22945 -65051,CC(C)CNC(=O)CC(NCC(C)C)C(=O)O,0,0.20489933,15523 -65060,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.288657,9913 -65073,CCCC(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.2300858,13663 -65085,Cc1ccc(C2OC(=O)c3ccccc32)cc1,0,0.46136984,3861 -65094,CC(C)CNC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.20417316,15584 -65100,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl,0,0.2277363,13831 -65111,CCCCOc1cccc(NC(=O)CSc2nncn2C)c1,0,0.1152877,22054 -65113,COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br,0,0.58844376,1813 -65115,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccncc2)cc1,0,0.1411101,20436 -65121,CC1(CC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)OCCO1,0,0.53175634,2547 -65122,CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC(C)C,0,0.1464451,20041 -65127,Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.22004153,14403 -65128,O=C(CCc1ccc(O)c(O)c1)NNC(=S)NCCc1ccccc1,0,0.37737697,6156 -65135,CS(=O)(=O)N1CCN(C(=S)NCc2ccc(F)cc2)CC1,0,0.2596169,11661 -65137,CCOC(=O)C1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)CC1,0,0.24288619,12737 -65138,CCN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1,0,0.14824365,19926 -65139,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl,0,0.15407678,19471 -65141,CCc1ccccc1N1C(=O)c2ccccc2S1(=O)=O,0,0.34385335,7401 -65157,COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1OC,0,0.31465495,8612 -65163,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,0,0.21863286,14489 -65197,CCOC(=O)c1oc2c(c1C)C(=O)CCC2,0,0.20222394,15734 -65209,COCCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1,0,0.5798841,1925 -65210,CC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.18310837,17253 -65212,COCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.17051296,18215 -65237,CCCOc1cccc(C(=O)Nc2ccc(Br)cc2F)c1,0,0.3296829,7976 -65239,CCc1ccc(OCCCC(=O)NCc2ccccc2)cc1,0,0.22441146,14087 -65245,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C,0,0.83446103,191 -65252,CC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C,0,0.39721242,5546 -65260,COc1ccc(-n2c(C)cc(/C=C3/SC(=S)N(C)C3=O)c2C)cc1,0,0.52919704,2603 -65307,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.3188158,8450 -65314,COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.9359977,34 -65346,O=C(NCCF)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.23271318,13472 -65356,C=C[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.42031753,4830 -65364,O=C(O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.302919,9195 -65371,CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.07811593,23543 -65383,O=C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12,0,0.22030365,14386 -65389,COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O,0,0.24186891,12816 -65390,COC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.12434352,21509 -65416,CC(C)(C)OC(=O)NC(=NCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1)NC(=O)OC(C)(C)C,0,0.19336873,16416 -65425,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1,1,0.39041755,5752 -65443,C[C@H](O)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCNC(=O)OC(C)(C)C)nn1,0,0.08138132,23456 -65476,C[C@@H]1CC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.18047102,17452 -65507,CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1,0,0.11954836,21787 -65519,CCCC/C=C/C(NC(=O)CCc1ccccc1)c1ccccc1,0,0.3552449,6913 -65530,O=C(O)CCCNC(=O)Nc1ccccc1,0,0.12331067,21583 -65533,COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.1509679,19730 -65577,CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(CCO)nn2)CC1,0,0.10905149,22357 -65602,CC(C)(C)OC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)o1,0,0.21958014,14425 -65606,C[C@H]1CC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.18047102,17453 -65620,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10887519,22370 -65641,Cc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.14270881,20323 -65642,CCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.26468915,11349 -65657,COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,0,0.43815833,4388 -65677,Cc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.32580784,8149 -65704,CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(Cl)c1,0,0.40026692,5438 -65727,COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1,0,0.5161032,2834 -65729,CN(C)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.14952473,19840 -65739,COCc1cc(=O)n2[nH]c(N)nc2n1,0,0.1773422,17702 -65764,Cc1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1,0,0.20559281,15463 -65765,CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21,0,0.494506,3233 -65783,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccco2)cc1OC,0,0.6084789,1584 -65839,O=C1OC(/C(=C\Nc2ccccc2)[N+](=O)[O-])c2ccccc21,0,0.5218249,2746 -65893,Cc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.36887017,6428 -65905,O=C(NCCCn1ccnc1)C1CC(c2ccccc2Cl)=NO1,0,0.20708281,15346 -65907,C#CCn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.17617245,17779 -65911,Nc1nnc(SCc2ccccc2F)s1,0,0.08917167,23207 -65915,Cc1cccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc12,0,0.62322515,1450 -65916,COc1ccc2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1,0,0.6841463,895 -65934,COc1c(S(=O)(=O)NCCCN2CCOCC2)ccc(Cl)c1Cl,0,0.23105279,13588 -65952,COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1OC,0,0.4166684,4942 -65954,COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)cc1OC,0,0.18818797,16844 -65965,CC(C)Sc1nc2[nH]ncc2c(=O)[nH]1,0,0.16732615,18487 -65967,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.09534996,22967 -65973,CCCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O,0,0.13615674,20785 -65992,COCCCNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cc(OC)c(OC)cc21,0,0.3907959,5742 -65996,COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C4CCCCC4)nc32)cc1,0,0.28817055,9938 -66022,COc1ccc(CC(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1OC,0,0.33714655,7677 -66040,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O,0,0.1151671,22064 -66055,O=C(CSc1ccc(-c2ccccn2)nn1)NCc1ccc(F)cc1,0,0.2800149,10426 -66064,COc1ccc(S(=O)(=O)N(NC2=NS(=O)(=O)c3ccccc32)C(=O)C(C)C)cc1,0,0.3719927,6334 -66070,CCc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.12838097,21246 -66079,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccs1,0,0.29864922,9398 -66083,CC(=O)Nc1nc2ccccc2[nH]1,0,0.5560939,2196 -66087,CCOc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.3100857,8824 -66097,Cc1nnc2sc(SCC(=O)Nc3cccc(Cl)c3)nn2c1=O,0,0.18000834,17478 -66108,CNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1CCOC,0,0.224579,14076 -66112,Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.4730952,3631 -66119,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NC(N)=O)S2)cc1,0,0.32610303,8132 -66124,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.13160881,21053 -66133,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1,1,0.51285774,2897 -66148,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.12828176,21253 -66151,CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.13455413,20877 -66166,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.31187728,8740 -66217,C[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCCCCO)C1,0,0.107525215,22445 -66218,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.108908996,22365 -66222,O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc2ccccc2nc1Cl,0,0.51024824,2940 -66233,Nc1[nH]c(N=Nc2nc(-c3ccccc3)cs2)c2ccccc12,0,0.7024284,753 -66258,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1O,0,0.26954722,11055 -66263,C=CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(OC)cc3)sc21,0,0.19511457,16285 -66276,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1,0,0.4279933,4639 -66289,O=C(NNc1nc2ccccc2s1)Nc1ccc(F)cc1,0,0.4371609,4413 -66291,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1,0,0.30766508,8941 -66342,CC(C)c1ccccc1NC(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21,1,0.7434675,527 -66348,CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3cc(F)ccc3F)sc21,0,0.22519054,14021 -66351,CC(=O)c1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc32)cc1,1,0.34407124,7393 -66352,Cc1ccc2c(=O)[nH]c(Cc3ccccc3C(=O)O)nc2c1,0,0.22396173,14120 -66360,O=C(Cn1nnc2ccccc21)Nc1ccc([N+](=O)[O-])cc1,0,0.1961801,16206 -66366,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c1,0,0.16658883,18536 -66378,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc([N+](=O)[O-])c1,0,0.7232736,634 -66405,CC(CCn1cccn1)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.4459321,4193 -66412,CC(C)CCN1CCN(Cc2ccsc2)CC1CCO,0,0.1974643,16105 -66418,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1,0,0.14492662,20159 -66447,Cc1cc(C(=O)NCc2cc(C(=O)O)co2)co1,0,0.12461205,21490 -66455,CCOC(=O)c1cnc(-c2ccccc2O)nc1Cl,0,0.3733239,6301 -66470,CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(C)[nH]c1=O,0,0.23076554,13601 -66474,Nc1cccc(S(=O)(=O)Nc2ccccc2)c1,0,0.24932982,12310 -66487,Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1C,0,0.19272806,16476 -66489,COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC,0,0.6357006,1314 -66554,O=S(=O)(c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1,0,0.38417467,5937 -66603,COc1cccc(CC2(CO)CCCN(Cc3cn[nH]c3-c3cc(C)ccc3C)C2)c1,0,0.5185833,2804 -66627,COc1ccc(-c2[nH]ncc2CNCCCSC)cc1F,0,0.3205771,8377 -66634,CC(=O)Nc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.22669087,13915 -66647,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1,0,0.14029361,20498 -66676,CN(C)C(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.33757785,7658 -66690,Cc1cccn2c(=O)c(C=O)c(N3CCCCC3)nc12,0,0.6146607,1514 -66700,CCN=C1SC(C(=O)Nc2cccc(Cl)c2)CC(=O)N1CC,0,0.12522328,21452 -66702,S=C1NC2(CCCCC2)NN1c1ccccc1,0,0.4097539,5146 -66709,Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=O)c1C,0,0.26036993,11611 -66714,COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)o1,0,0.43631926,4433 -66715,Cc1ccc2c(c1)C(=O)C(=O)N2CCCOc1ccccc1C,0,0.85220784,146 -66753,Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl,0,0.19864525,16007 -66768,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1,0,0.16739592,18481 -66773,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1F,0,0.15802832,19155 -66807,C=CCc1cccc(CNc2c(C)cc(C)cc2C)c1O,0,0.66327953,1053 -66810,CCn1c2ccc(C)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.2749632,10712 -66820,Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCCCN(C)C)c(=O)[nH]c12,0,0.40657428,5235 -66822,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)O,0,0.26586068,11273 -66836,COc1ccc(NC(=O)c2cccnc2)c([N+](=O)[O-])c1,1,0.2932303,9672 -66854,Cc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.46154115,3858 -66855,O=[N+]([O-])c1ccccc1N(CC1CO1)S(=O)(=O)c1ccccc1,0,0.40509528,5282 -66878,O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1,0,0.35724184,6837 -66921,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)C1CSC(=O)C1)c1ccccc1,0,0.141275,20414 -66941,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12,0,0.43096864,4566 -66942,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.44213519,4297 -66972,CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,1,0.76857156,412 -66991,COc1ccc(S(=O)(=O)Nc2nccs2)cc1OC,0,0.28246394,10296 -66992,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.17824169,17621 -67022,COc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,0,0.4981941,3163 -67029,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.21004367,15140 -67042,COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(=Nc2cccc(C)c2C)N(/N=C/c2cccc(OC)c2OC)C1=O,0,0.2890137,9886 -67043,Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1C,0,0.20794398,15278 -67049,COc1ccc(NC2=CC(c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.68754673,864 -67082,CCCNC(=O)c1cccc(Br)c1,0,0.2599467,11637 -67090,CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O,0,0.19258489,16483 -67122,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.43426704,4481 -67136,Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.17542627,17846 -67139,COc1ccc(NC(C)c2ccccc2)cc1,0,0.2966188,9490 -67155,COc1cccc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.4771463,3546 -67173,CCCN(CCC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.19099496,16616 -67189,CC(C(=O)N1CCOCC1)n1cc([N+](=O)[O-])cn1,0,0.26424745,11379 -67190,Cc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C,0,0.078744,23525 -67198,CC(C)OC(=O)CCC(=O)Nc1ccc(F)cc1,0,0.10896169,22362 -67203,O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1ccccc1,0,0.12909263,21198 -67211,CCOc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1OCC,0,0.27208078,10888 -67215,COc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ccccn4)CC3)C2c2ccc(F)cc2)cc1,0,0.20766312,15294 -67222,CCC1CCc2c(sc(NC(=O)c3cccnc3)c2C(N)=O)C1,0,0.24161436,12832 -67244,Cc1ccc(C(=O)NN2CC(O)=C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)C2=N)cc1,0,0.418335,4896 -67268,O=C1CN(C(=O)COc2ccc(F)cc2Br)c2ccccc2N1,0,0.24746391,12431 -67327,O=Nc1c(O)[nH]c2ccc(F)cc12,0,0.5083899,2971 -67342,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)cc1,0,0.14518626,20138 -67366,CCOc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1,0,0.4000384,5447 -67390,CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C,0,0.31498498,8601 -67425,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C,0,0.257634,11787 -67449,CC(C)CN(C)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.09036444,23164 -67450,CCN(CC)CCN(C)C(=O)CCc1nnc(-c2ccc(C)s2)o1,0,0.15306485,19563 -67454,C=C(C)CN(CC)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.23342964,13423 -67462,Cc1cccc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)n1,0,0.33527568,7755 -67465,Cc1c(Cl)cccc1NC(=O)C(=O)NNC(=O)c1ccccc1F,0,0.2999877,9334 -67482,O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.149251,19857 -67517,Cc1ccc2nc(NS(C)(=O)=O)sc2c1,0,0.2815573,10335 -67525,COc1cc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)ccc1O,0,0.8210877,228 -67527,O=C(O)CCCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.4146107,5001 -67570,O=C1CCC(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.11529899,22053 -67605,COc1ccc(C(=O)C2CCCN(C(=O)Cc3c(C)noc3C)C2)cc1OC,0,0.20417698,15583 -67607,OC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.5628156,2117 -67618,CSc1ccccc1NC(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.13991266,20524 -67676,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2F)n1C,0,0.3731234,6309 -67683,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S,0,0.19925573,15953 -67691,COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1,0,0.14095198,20445 -67696,CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1,0,0.09744981,22885 -67700,CC(C)N(CCc1ccncc1)C(=S)Nc1ccc(F)c(Cl)c1,0,0.22118711,14304 -67709,Cc1ccc2ncccc2c1N,0,0.4190973,4874 -67720,Brc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,0,0.4747508,3596 -67724,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.30924007,8858 -67726,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1OC,0,0.39212522,5682 -67738,COc1cccc(-c2cc(C(=O)N3N=C(C)CC3(O)C(F)F)c3ccccc3n2)c1,0,0.4683482,3723 -67745,NC(=O)NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1,0,0.3482564,7205 -67769,CCOC(=O)c1sc(=NC(=O)c2cccc(C)c2)n(C)c1C,0,0.27035424,10993 -67775,O=C(Cc1ccccc1)NCc1cccnc1,0,0.23989736,12943 -67787,CC(=O)Nc1cc(Cl)c(N=Cc2ccc(O)cc2O)cc1Cl,0,0.63545585,1316 -67805,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccccc3)n2)o1,0,0.056146163,23889 -67816,CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S,0,0.30444622,9112 -67839,Cc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.24812101,12390 -67841,COc1cc2nc(Cl)nc(N3CCCCC3)c2cc1OC,0,0.59476036,1742 -67862,CC1CCC(C(=O)NC(C(=O)NCCc2ccccc2)C(C)C)CC1,0,0.1218122,21666 -67877,CC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.13862897,20599 -67911,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccccc2Cl)CC1,0,0.2087652,15215 -67924,Cc1ccc(C)c(C(=O)CSc2nnc(C)s2)c1,0,0.14363012,20263 -67931,CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1,0,0.44165316,4316 -67942,CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21,0,0.52126616,2755 -67958,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)c(OC)c1,0,0.5750157,1983 -67976,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.14381085,20244 -67977,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1OC,0,0.2080491,15272 -67996,COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(Cl)c1O,0,0.39865744,5494 -67998,COc1c(C)cc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1C,0,0.25010532,12262 -68003,COc1cccc(CN2CCCC(C(=O)c3ccccc3SC)C2)c1O,0,0.31043187,8807 -68015,COc1ccc(CC2(CO)CCN(C(C)COc3ccccc3)CC2)cc1,0,0.20456168,15552 -68026,Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1,0,0.16761868,18464 -68029,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,0,0.3411909,7519 -68030,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1,0,0.39838463,5507 -68039,COC(=O)c1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.21491349,14770 -68043,O=C(COc1ccc(Br)cc1)Nc1ccc(Cc2ccncc2)cc1,0,0.26638296,11247 -68049,Fc1cccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)c1,0,0.14066535,20468 -68068,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,0,0.114706345,22085 -68070,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1c(C)n[nH]c1C,0,0.17339118,17973 -68073,Cc1ccc(-n2c(O)c(C=NCCC3=CCCCC3)c(=O)[nH]c2=O)cc1,0,0.17710575,17710 -68080,C=CC(=O)NCC1OCCc2ccccc21,0,0.31004626,8826 -68083,Cc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1,0,0.63448304,1327 -68098,CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21,0,0.33078423,7932 -68135,CC(C)S(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.19365533,16396 -68139,CCCCOc1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1,0,0.24925496,12315 -68167,CC(C)CN1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,0,0.18577327,17041 -68180,CCN1CCCC(CO)(Cc2ccccc2)C1,0,0.20941001,15176 -68197,Cc1ncc([N+](=O)[O-])n1Cc1cccc(F)c1,0,0.31611723,8557 -68207,CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3C)c2=O)cc1,0,0.42275104,4757 -68210,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.24103054,12886 -68226,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C,0,0.4600308,3886 -68271,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.24513598,12605 -68304,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.33534336,7751 -68308,COc1ccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1,0,0.108659394,22389 -68333,Cc1ccc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cn1,0,0.70171714,762 -68338,O=C(Nc1ccccc1)N1CCN(CCc2ccccc2)CC1,0,0.2584295,11730 -68343,Cc1noc(C)c1C(=O)NCc1ccccc1F,0,0.18061686,17443 -68354,O=C(CC1SCCNC1=O)Nc1ccc(F)c(Cl)c1,0,0.20581986,15443 -68357,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1,0,0.42959568,4602 -68381,CC(C(=O)Nc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.23349616,13415 -68412,Cc1cc(F)ccc1NC(=O)C1CCCO1,0,0.1450133,20150 -68425,O=C(Nc1ccccc1)Nc1cccn(Cc2c(F)cccc2Cl)c1=O,0,0.34354472,7413 -68445,COc1cc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)cc(OC)c1OC,0,0.5881121,1818 -68462,CN1CCN(NC(=O)c2ccc(Cl)s2)CC1,0,0.26950815,11058 -68465,COc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1,0,0.2101899,15125 -68474,COc1ccccc1NC(=O)c1cc(Br)ccc1Cl,0,0.39915803,5472 -68485,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccc(C)s2)CC1,0,0.18259151,17302 -68541,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1OC,0,0.5758667,1969 -68564,CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.16805492,18417 -68596,CCOC(=O)N/N=C(/C)c1cccc(-n2cnnn2)c1,0,0.2589487,11698 -68623,Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C,0,0.4248201,4710 -68625,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.28857002,9917 -68628,O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2c1ccccc1,0,0.5716639,2020 -68634,CCCCN(CC)CCNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.4327926,4519 -68635,CCOC(=O)c1sc2ncnc(N3CCN(CC)CC3)c2c1C,0,0.24261747,12759 -68705,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17586863,17807 -68726,Cc1ccsc1S(=O)(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.22162484,14275 -68734,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccn[nH]1,0,0.21766715,14551 -68747,COc1ccc(OC)c(CNn2c(-c3ccccc3F)nc3ccccc3c2=O)c1,0,0.4967317,3188 -68755,CCOC(=O)c1n[nH]c(=O)c2ccccc12,0,0.2270728,13884 -68761,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,0,0.3059531,9025 -68772,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(C)c2)cc1OC,0,0.46205258,3849 -68777,Cc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.21011417,15130 -68808,Cc1sc2nc(-c3ccccc3)oc(=O)c2c1C,0,0.48551804,3403 -68816,O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1,0,0.20089884,15834 -68841,COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])c(Br)c1C,0,0.2541311,12011 -68843,O=[N+]([O-])c1ccn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1,0,0.719323,658 -68846,COc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1,0,0.7084454,720 -68852,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)Nc1ccc(F)cc1F,0,0.2575178,11792 -68885,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.09837729,22845 -68908,Cc1ccc2c(c1)N(C(C)C(=O)NCc1cccs1)C(=O)CO2,0,0.17913781,17543 -68927,COc1ccc(-c2cc(CCCC(=O)NCCc3ccccc3)no2)cc1,0,0.10632401,22506 -68943,NS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.27798116,10537 -68950,Nc1nnc(-c2ccccc2[N+](=O)[O-])o1,0,0.34932446,7160 -68953,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccc(C)cc2)cc1,0,0.37759948,6151 -68967,COc1ccc(CNC(=O)C2CCC(=O)N2C(C)C)c(OC)c1,0,0.08608662,23317 -68974,CC(C)Oc1ccc(C(=O)NC2=NCCS2)cc1,0,0.25180435,12140 -69014,Cc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1,0,0.5292685,2601 -69018,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.4590091,3912 -69019,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.2721903,10878 -69050,Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O,0,0.5207662,2766 -69073,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nncs1,0,0.28313768,10251 -69079,O=Cc1ccc(-c2nc3ccccc3s2)o1,0,0.64104944,1264 -69083,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1,0,0.35632172,6875 -69099,CCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.22999716,13670 -69139,COc1ccc(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1,0,0.10474495,22585 -69144,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.111989915,22221 -69148,NC(N)=N/N=C/c1ccccc1Cl,0,0.5528495,2239 -69150,COC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.21235445,14982 -69156,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1,0,0.16001135,19011 -69197,Cc1cc(NC(=O)c2cccc(F)c2)n(Cc2ccc(F)cc2)n1,0,0.3046376,9102 -69201,CC(C)c1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1,0,0.18614423,16997 -69202,C=CCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.31108052,8772 -69225,Cc1cc([N+](=O)[O-])nn1Cc1ccc(F)cc1,0,0.34692442,7276 -69230,Cc1cc2c(c(SCC(=O)NCc3ccc(Cl)cc3)n1)C(=O)OC2,0,0.28622738,10060 -69266,CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.24702752,12471 -69277,Cn1cc(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cn1,0,0.48316124,3441 -69285,COc1cc(/C=N/NC(=O)c2nonc2C)ccc1O,0,0.4459365,4192 -69309,CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O,0,0.10697398,22472 -69345,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.0959802,22943 -69413,NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12,0,0.57133955,2023 -69428,Cn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S,0,0.15268168,19594 -69432,COc1cc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)cc(OC)c1OC,0,0.55875736,2161 -69450,COC(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1Cl,0,0.13858211,20602 -69452,O=C(NNC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1,0,0.34493023,7354 -69455,CCCCC(CC)C(=O)Nc1cccc(SC)c1,0,0.16053006,18967 -69461,CC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1,0,0.24324815,12720 -69467,O=C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1,0,0.13017432,21138 -69468,CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl,0,0.39513713,5599 -69471,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccccc1F,0,0.43290097,4516 -69483,COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C,0,0.41568944,4972 -69490,CCOc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1,0,0.32321492,8264 -69491,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C2CCSCC2)C1,1,0.20445168,15559 -69505,NC(=O)c1cccnc1Nc1cccc([N+](=O)[O-])c1,0,0.3329973,7846 -69545,CCCNC(=O)C(=O)NCc1ccccn1,0,0.3056344,9049 -69575,C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)cc1,0,0.6086797,1582 -69577,CCc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.23413324,13358 -69583,Fc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.28878677,9905 -69620,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.19253722,16488 -69633,Cc1ccc(CN2CCN(CCCc3ccccc3)CC2CCO)cc1,0,0.28445822,10180 -69655,CCC(=O)Nc1cccc2cccnc12,0,0.51860714,2803 -69677,S=C(NCc1ccco1)N1CCN(c2ccccc2Cl)CC1,0,0.30259764,9209 -69695,O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.32538947,8161 -69706,Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.21571967,14707 -69715,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1,0,0.21942644,14439 -69727,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.16224734,18853 -69746,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)s1,0,0.5812535,1906 -69751,COCC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.17272146,18027 -69753,CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1,0,0.33232978,7868 -69757,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1,0,0.25627324,11869 -69760,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.6563628,1108 -69761,NC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.6235104,1444 -69788,Cc1ccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3ccccc32)cc1,0,0.5641939,2100 -69794,CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc2nccnc2c1,0,0.33903107,7595 -69797,Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,0,0.20172413,15770 -69801,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.1269515,21329 -69804,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(C(=O)O)c1,0,0.23568727,13226 -69839,Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.19644591,16186 -69845,COC(=O)c1ccc(NC(=O)N2CCCC(C(=O)c3ccccc3OC)C2)cc1,0,0.2246077,14071 -69861,CN(C)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1,0,0.41293058,5045 -69864,O=C(CCc1nnc(-c2ccccc2)o1)NCc1c(F)cccc1F,0,0.07567965,23594 -69865,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nccs1,0,0.2109731,15073 -69870,CN(Cc1nc(-c2cnccn2)no1)CC(O)c1ccccc1,0,0.3803838,6066 -69893,CC(C)CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1CCO,0,0.19739753,16110 -69943,COc1cccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c1,0,0.12811239,21261 -69964,COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1,0,0.6874067,869 -69986,COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1,0,0.26287538,11460 -69996,Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccc(F)cc3)n2)cc1,0,0.5342596,2516 -69999,CCOCCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.5166128,2826 -70048,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(O)cc1,0,0.39760447,5533 -70065,CC(=O)NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21,0,0.20131531,15802 -70094,CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.14179519,20374 -70114,O=c1c2[nH]c3ccccc3c2nc2n1CCCS2,0,0.4414029,4326 -70122,O=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.35297534,7013 -70135,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCC1CCCO1,0,0.15531091,19370 -70141,COCCn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1120206,22219 -70164,Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1C,0,0.44921404,4119 -70195,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.25760737,11788 -70197,COCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.16923183,18320 -70232,C/C(CC(=O)NC(C)c1ccccc1)=N\NC(N)=S,0,0.34481117,7358 -70248,O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1,0,0.14276162,20316 -70249,CNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.28011966,10416 -70252,O=C(O)Cc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1,0,0.23575993,13219 -70265,CCSC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22128747,14297 -70288,COCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.19283342,16463 -70290,O=C(O)CCCC(=O)NN1c2ccccc2CCc2ccccc21,0,0.1418758,20369 -70314,COc1cc(NC(=O)c2ccccc2Cl)c(OC)cc1NC(=O)CN1CCCCC1,0,0.24858034,12368 -70328,CS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.30992237,8829 -70335,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1,0,0.39790094,5523 -70351,CN(C)S(=O)(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1,0,0.15675405,19259 -70352,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(C)(C)CO)cc2)CC1,0,0.109113164,22354 -70357,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1,0,0.16190386,18881 -70391,COCCSc1ccccc1C(=O)Nc1ccc(Cl)cc1,0,0.22582196,13982 -70397,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.26011235,11628 -70404,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCCCN1CCCCC1,0,0.13842265,20610 -70414,O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.20852898,15233 -70431,CSc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.23520471,13261 -70433,Cc1cc(C)nc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.37893182,6118 -70459,CCOC(=O)NN1C(=O)c2ccccc2NC1C,0,0.30078465,9287 -70474,O=C(Nc1cccnc1)c1cc(-c2ccc(F)cc2)on1,0,0.35250643,7028 -70477,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1,0,0.09053462,23153 -70482,Cc1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)cs1,0,0.28521746,10117 -70483,CC(C)=CC(=O)Nc1ccc(Cl)cc1,0,0.41184917,5073 -70485,COc1cc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c(OC)cc1Cl,0,0.34138668,7509 -70505,O=C(Nc1ccc(Cl)cn1)c1ccc(COc2ccccc2Br)o1,0,0.42911607,4612 -70519,Cc1cccc(C)c1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.3928916,5659 -70535,COc1ccc(CCNC(=O)CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OC,0,0.22911075,13734 -70536,CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.21138673,15045 -70549,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc(C)nc3)C2)cc1,0,0.18524238,17073 -70550,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(C)CCn2cccn2)CC1,0,0.27108327,10948 -70562,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12,0,0.32125875,8354 -70613,CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F,0,0.10716997,22459 -70647,COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1,0,0.3734267,6296 -70649,Cc1c(Cl)cccc1N/C(=N/S(=O)(=O)c1cccs1)c1ccccc1,0,0.43535906,4454 -70693,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C)ccc3n2)cc1,0,0.597985,1706 -70716,Cc1cc(C)nc(N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)n1,0,0.22078857,14340 -70724,O=C1NCCN(Cc2ccoc2)C1CC(=O)N(CCO)Cc1ccccc1,1,0.15550835,19351 -70736,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.17472094,17895 -70809,Cc1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)no1,0,0.15901819,19078 -70813,COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(Cl)cc1,0,0.3411476,7521 -70816,CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)c1ccco1,0,0.2565952,11844 -70818,Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.3353039,7753 -70820,Cc1ccc(CSCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.22518753,14022 -70844,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)no1,0,0.26559427,11286 -70875,CCOc1cc(C=O)cc(Cl)c1OCC(N)=O,0,0.31673956,8537 -70882,CCN(CC)c1ccc(CNc2nc3ccccc3n2C(C)C)cc1,0,0.7218041,641 -70885,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2253363,14011 -70894,CC(=O)/C(=C/c1ccccc1)C(=O)Nc1ccccc1C,0,0.24770616,12416 -70898,Cc1ccc(NC(=O)OCCNC(=O)OC(C)C)cc1,0,0.15295741,19576 -70925,COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1OC,0,0.45910597,3909 -70944,COc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)c(OC)c1,0,0.5245761,2686 -70949,COc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3127919,8700 -70966,Cc1ccn2c(NC3CCCC3)c(-c3ccccn3)nc2c1,0,0.684303,892 -70967,CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.24564196,12578 -70968,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1,0,0.27442253,10744 -70981,CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1,0,0.3243387,8213 -70983,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Br)cc1,0,0.166759,18522 -70984,CCn1c(C)cc(C)c(C#N)c1=O,0,0.36144778,6672 -70997,CCOc1cccc(-c2cc(C(=O)N3N=C(C)CC3(O)C(F)F)c3ccccc3n2)c1,0,0.5098596,2952 -71014,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)c1C,0,0.15224127,19632 -71058,COc1ccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)cc1,0,0.4878769,3362 -71078,C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O,0,0.34645465,7296 -71082,Cc1cc(Cl)ccc1NC(=O)C(C)C,0,0.19774131,16086 -71086,COc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.27377447,10780 -71092,O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1,0,0.5472275,2328 -71098,COC(=O)CC1C(=O)NCCN1C(=O)Nc1cccc(Cl)c1,0,0.16252308,18830 -71146,CN(C)C1(CNC(=O)c2ccc(S(C)(=O)=O)cc2)CCCCC1,0,0.2223676,14230 -71153,COc1ccc(Cl)cc1NC(=S)Nc1cccc(C)c1,0,0.39668953,5562 -71170,CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.32315385,8267 -71173,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1Cl,0,0.25287625,12083 -71187,CCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)OC)n1,0,0.29147166,9763 -71193,CC(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.47105852,3674 -71204,COc1ccccc1NC(=O)c1cc(C)oc1C,0,0.3755906,6226 -71210,CCc1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.23788211,13079 -71235,COCCSc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.1777106,17670 -71261,CCCOc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.25630814,11865 -71262,CCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,0,0.29950386,9360 -71264,CC(=O)c1cccc(NC(=S)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.3901194,5759 -71265,CCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.20383027,15612 -71297,COc1cccc(C(=O)Nc2cccc(OCC(=O)c3ccccc3)c2)c1,0,0.3469557,7273 -71313,COC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.18085486,17426 -71329,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.1862862,16988 -71332,CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O,0,0.58462155,1870 -71345,COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC,0,0.583346,1887 -71373,CC(C)C(=O)Nc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c1,0,0.29342613,9667 -71382,C#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.20863602,15226 -71503,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1,0,0.1882782,16836 -71557,CCn1ccnc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.35730085,6831 -71610,Cc1cnc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)[nH]1,0,0.44296485,4272 -71612,COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1Cl,0,0.36547875,6531 -71689,O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccc(F)c(F)c1,0,0.09952432,22799 -71698,C=CCN(CC=C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.2547958,11960 -71701,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(F)cc1F,0,0.09031729,23167 -71703,COCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.18939708,16747 -71708,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12,1,0.7607181,447 -71721,Cn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.23423988,13347 -71743,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.38823247,5811 -71747,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cc(F)ccc1F,0,0.08806189,23244 -71764,CSCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,0,0.15305303,19565 -71774,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.18093534,17420 -71789,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O,0,0.41187635,5072 -71805,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.46043023,3881 -71807,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.088495165,23230 -71808,COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1,0,0.41159064,5085 -71815,CCc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.3082138,8918 -71820,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)cc1,0,0.40280867,5355 -71851,Cc1ccc(S(=O)(=O)N(C)/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.54341286,2382 -71853,O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Br,1,0.89354426,75 -71857,CN(C)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1,0,0.29911506,9376 -71860,CCN(CC)S(=O)(=O)c1c(OC)cc(C)c(Cl)c1C,1,0.30083284,9283 -71861,CCOc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1C,0,0.18719706,16912 -71862,O=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1,0,0.26169804,11529 -71867,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,0,0.19178052,16557 -71912,Cc1ccc(N2CCN(C(=S)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)cc1,0,0.684936,888 -71926,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0,0.37339237,6298 -71948,CN(c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1)S(C)(=O)=O,0,0.25239113,12109 -71970,NC(=O)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.23927443,12982 -71971,Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)c1,0,0.13536432,20836 -71975,CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2Cl)CC1,0,0.3094743,8842 -71977,Cc1ccc(CNC(=O)CCCc2ccccc2)cc1,0,0.21748266,14563 -71996,O=C(O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.14294332,20308 -72019,CC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.19540551,16258 -72042,CCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2Cl)CC1,0,0.49684477,3184 -72053,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12,0,0.80143833,283 -72055,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.33346447,7820 -72061,O=C(O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1,0,0.056688994,23888 -72063,Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1,0,0.70135415,764 -72071,C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O,0,0.23766285,13094 -72073,N=C(N)c1ccc(O)cc1,0,0.3494994,7148 -72078,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1,0,0.16797262,18426 -72084,CCOC(=O)C(CC)Sc1cc(C)nc2ccc(OC)cc12,0,0.49320686,3268 -72092,O=C(Nc1ccccc1)c1ccccc1N=Cc1cccc(O)c1,0,0.58077544,1912 -72098,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C,0,0.42073864,4812 -72103,COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)=O)cc1OC,0,0.36353284,6595 -72110,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1C,1,0.90766716,56 -72118,CC(CC(=O)O)n1nnc2ccccc21,0,0.1387511,20591 -72125,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,0,0.11799327,21878 -72153,COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl,0,0.32978114,7970 -72185,C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O,0,0.52526146,2676 -72190,CN(c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O,0,0.23780853,13082 -72215,O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1,0,0.105714396,22537 -72219,Cc1sc(N)c(C(=O)c2ccccc2Cl)c1C,0,0.56112015,2137 -72221,Cc1cc(OCC(=O)NCc2ccncc2)ccc1Cl,0,0.2126951,14944 -72233,O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br,0,0.29407758,9627 -72245,CCCCc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1,0,0.28752968,9989 -72253,COc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C,0,0.4075355,5204 -72258,CCOC(=O)C(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.33450943,7780 -72270,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.18286566,17279 -72273,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1,0,0.37437424,6263 -72278,Cc1oc(-c2ccccc2)nc1C(=O)O,0,0.15045407,19772 -72312,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3)ccc21,0,0.3584466,6788 -72334,CCCn1nc(Oc2nc(NC(C)C)nc(N(C)C)n2)ccc1=O,0,0.16259827,18823 -72335,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N,0,0.1932619,16426 -72348,COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,0,0.13762462,20672 -72352,COc1ccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)cc1OC,0,0.46203533,3850 -72357,O=C(O)CC1NC(=O)N(C2CCCCC2)C1=O,0,0.12818483,21257 -72367,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N,0,0.12799984,21269 -72378,C=CCNC(=S)/N=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.19064888,16647 -72384,CCOC(=O)N1CCC(N(CCOC)C(=S)Nc2cccc(SC)c2)CC1,0,0.19587426,16227 -72390,CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.20442018,15563 -72393,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)cccc2C)c1,0,0.46754313,3739 -72403,NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.1217173,21672 -72409,Cc1ccccc1Cn1cnc2ccccc21,0,0.3429264,7436 -72410,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1OC,0,0.25839645,11734 -72420,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc([N+](=O)[O-])cc1,0,0.36856237,6440 -72440,CCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-],0,0.40637127,5241 -72442,N/C(=N\c1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.35459372,6934 -72464,Nc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.18319032,17245 -72466,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O,0,0.25407282,12016 -72481,CCN=C1SC(CC(=O)NCc2ccccc2)C(=O)N1CC,0,0.11035039,22290 -72497,O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)cccc21,0,0.603588,1636 -72498,Cc1nc2ccccc2c(=O)n1NC(=O)c1cc(Br)ccc1Cl,0,0.2988338,9388 -72499,O=C(Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.26064456,11591 -72529,Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.18361507,17212 -72536,CCC(CC)C(=O)Nc1cccc(C(=O)NCCc2ccccc2)c1,0,0.14900741,19871 -72572,COCCSc1ccccc1C(=O)Nc1ccc(Br)cc1,0,0.2139469,14857 -72588,Cc1ccc(C)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.19322374,16430 -72603,Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1[N+](=O)[O-],0,0.30282986,9200 -72624,CCc1ccc(C2=NN(C(C)=O)C(c3ccco3)C2)cc1,0,0.41543525,4978 -72632,COc1ccc(OC(C)C(=O)NCCC2=CCCCC2)cc1,0,0.120347984,21747 -72637,COc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1,0,0.3828835,5988 -72640,CCOC(=O)C(CC)Sc1ccc2nnc(-c3cccnc3)n2n1,0,0.20475423,15534 -72652,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.19904594,15971 -72653,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.21541062,14731 -72675,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1,0,0.092412755,23081 -72679,O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)NCC1CCCO1,0,0.25019452,12259 -72690,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.27659443,10625 -72696,Cc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N+](=O)[O-],0,0.35186496,7052 -72702,C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.224885,14045 -72713,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(Br)cc3)nc2C1,0,0.14625528,20048 -72728,CCCSc1nnc(CSc2ncccn2)n1C,0,0.17384681,17942 -72729,CCCCSc1nnc(CSc2ncccn2)n1C,0,0.1625982,18824 -72732,CCOc1cc2c(cc1OCC)C(c1ccc(OC)c(OC)c1)N(c1ccc(C(=O)O)cc1)C(=O)C2,0,0.2916358,9756 -72754,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1,0,0.6912139,838 -72755,CCCCC(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.21373995,14876 -72797,Cc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1,0,0.34844965,7196 -72813,CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Br,0,0.39959067,5464 -72826,Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)N(C)C(=S)N1C,1,0.48388728,3424 -72847,COc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.17442462,17914 -72867,CCOc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-],0,0.32989457,7965 -72874,COc1ccccc1C(=O)Nc1c(C)cc(Br)cc1C,0,0.5220269,2743 -72896,FC(F)(F)c1ccc(Oc2ccc(Cl)cc2Br)nc1,0,0.45227796,4053 -72918,O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.41953272,4858 -72944,CCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.25161058,12157 -72970,O=C(CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.121770814,21668 -72998,CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.5644186,2096 -73010,Cc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.15975453,19030 -73066,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1,0,0.3072638,8958 -73085,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1,0,0.7113097,697 -73091,NC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.3643482,6571 -73097,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2Cl)c1,0,0.41883507,4878 -73107,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.15468311,19415 -73122,CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1C,0,0.16532539,18612 -73126,CC(C)N(C(=S)NCc1ccccc1)C(C)C,0,0.36212876,6650 -73140,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.11996859,21765 -73141,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1,0,0.20744558,15314 -73149,C=CCSc1nc(C)c(CCCC)c(=O)[nH]1,0,0.11922375,21803 -73170,Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.33051547,7943 -73188,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)n1,0,0.31903133,8440 -73195,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.13962495,20545 -73236,Cc1ccc(C(=O)CC(C(=O)O)P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.20753434,15307 -73261,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.20062785,15860 -73300,Cc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(Cl)c1,0,0.59971,1689 -73308,O=C(c1ccc(F)cc1)N(c1ccccn1)C1CCCCC1,0,0.16094753,18945 -73310,O=C(COc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.27210784,10885 -73316,CCC(CC)C(=O)NCc1ccc(OC)cc1,0,0.20362423,15628 -73330,COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.36807,6449 -73335,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.40139362,5392 -73378,CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2367683,13147 -73384,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1,0,0.42061794,4820 -73403,CCC(=O)Nc1cc(OC)cc(OC)c1,0,0.2403368,12923 -73409,O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCCCC1,0,0.06673789,23769 -73426,O=C(Nc1ccc(CN2CCCCC2)cc1)c1c(F)c(F)c(F)c(F)c1F,0,0.3520084,7043 -73433,CC(=O)NCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.07867271,23526 -73449,CCn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc21,0,0.30461878,9104 -73451,COc1cc(NC(=O)C(C)C)cc(OC)c1,0,0.2270691,13885 -73485,COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)c(OC)c1,0,0.52207106,2741 -73491,O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18131533,17397 -73508,CCCCN(C)C(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.113987446,22119 -73530,CCOC(=O)Cn1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21,0,0.35756108,6826 -73546,Cc1c(CNCC(C)c2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.2907523,9798 -73560,CCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,0,0.21427497,14823 -73572,O=C(NCCSC1CCCCC1)c1ccccc1,0,0.19737604,16113 -73590,Cc1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.09131406,23117 -73617,COc1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC,0,0.7212542,649 -73619,CCN(CC)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,1,0.43342692,4498 -73629,COc1cccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)c1,0,0.19809663,16060 -73636,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccnc1,0,0.2537775,12031 -73642,Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1,0,0.28537136,10104 -73668,O=C(O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.24589628,12565 -73718,Fc1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.3375385,7660 -73726,O=C(C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.12697417,21325 -73729,CCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1,0,0.23799436,13074 -73765,CC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)cn3)n2)c1,0,0.4676023,3738 -73766,O=C(Nc1nnc(-c2cccnc2)o1)c1ccccc1Cl,0,0.25465065,11977 -73771,Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1,0,0.5068322,3005 -73778,COC(=O)c1cc(Cl)c(NC(=O)Cc2ccccc2)cc1OC,0,0.2974487,9447 -73866,C=CCNC(=O)CC12CC3CC(C1)CC(CC(=O)NCC=C)(C3)C2,0,0.21101353,15070 -73900,CCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1,0,0.29455164,9601 -73939,O=C(Nc1ccccc1F)c1ccc(Cn2cc(Br)cn2)cc1,0,0.3586411,6775 -73940,Cc1nnc(SCC(=O)NCCc2ccccc2)s1,0,0.13239984,21006 -73947,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.1956334,16245 -73953,Cc1ccc(C2CCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.28738487,9998 -73969,CCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1,0,0.23029521,13642 -73976,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cccc(C(C)=O)c1,0,0.29652467,9497 -73978,Nc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(C(F)(F)F)c1,0,0.20074457,15847 -73989,Cc1ccccc1N1C(=S)NC2c3ccccc3OC1(C)C2C(=O)N(C)C,0,0.38966107,5768 -74016,O=C(/C=C/c1ccccc1Cl)NNC(=O)c1cccs1,0,0.49218032,3287 -74055,CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.26147577,11542 -74060,CCOc1ccc(OCc2ccc(C(=O)N3CCCC(C)C3)cc2)cc1,0,0.12376525,21544 -74062,CCCCc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1,0,0.30175847,9246 -74071,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.19484967,16303 -74115,C/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1,0,0.458871,3915 -74125,COCC(=O)Nc1cc(Cl)ccc1C,0,0.2162625,14660 -74156,O=C(O)CC1SC(=Nc2ccc(O)cc2)NC1=O,0,0.19909711,15967 -74158,O=C(O)/C=C\C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.19694626,16150 -74188,CC(=O)c1c(-c2ccccc2)c2ccccc2[nH]c1=O,0,0.52984834,2584 -74207,COc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.1592164,19065 -74208,CC(C)Oc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.14364518,20260 -74225,O=C1CCCC2=C1C(c1cccc(O)c1)C1=C(N2)c2ccccc2C1=O,0,0.90718234,57 -74238,O=C(O)c1ccc(N=NN2CCCCC2)cc1,0,0.16241087,18839 -74247,Cc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1,0,0.2760491,10650 -74280,CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.16504447,18637 -74283,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,0,0.15384151,19496 -74330,CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.23951778,12967 -74332,COc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O,0,0.14127158,20415 -74346,O=C(O)/C=C/C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.17616992,17780 -74351,COC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,0,0.38905385,5787 -74355,Cc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)o1,0,0.46953306,3702 -74367,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CCCC2=O)N1,0,0.68211097,913 -74371,CCOC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12,0,0.4566347,3957 -74374,Brc1ccc(C2=CSC3=NCCN23)cc1,0,0.2662237,11257 -74386,O=C(O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.073837586,23637 -74393,Cc1cc(C)n2ncc(C(=O)Nc3cccc(O)c3)c2n1,0,0.46375212,3814 -74436,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.19838202,16028 -74441,O=C(NC1CC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.19679669,16157 -74453,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1,0,0.23416759,13353 -74463,Cc1cccc2sc(NS(C)(=O)=O)nc12,0,0.22766998,13832 -74464,O=C(O)c1ccccc1-c1nc2ccccc2[nH]1,0,0.29995766,9336 -74473,CCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.30045858,9306 -74499,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2s1,0,0.36014363,6721 -74507,COc1ccc(C2Nc3ccc(Br)cc3C(c3ccccc3)N2CC(=O)O)cc1,0,0.34938464,7156 -74517,Cc1ccc(C(=O)NCc2ccccn2)cc1Cl,0,0.19443716,16331 -74525,CCN(CC)CCC/C(=N\O)C(O)(c1ccccc1)c1ccccc1,0,0.39244428,5673 -74530,CCOC(=O)CNc1nc(Cl)nc(Nc2ccccc2)n1,0,0.3753782,6235 -74534,COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2,0,0.57636046,1963 -74538,S=C(NCc1ccco1)Nc1ccccc1,0,0.33861908,7617 -74546,CCC(C)NC(=O)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.087192684,23279 -74549,Cc1cc(C)n2nc(CC(=O)O)nc2n1,0,0.1621942,18857 -74571,CCOc1cccc(C(=O)NCc2ccccc2)c1,0,0.26668808,11229 -74575,Cc1ccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.16774446,18450 -74582,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.18664917,16962 -74583,CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(N(C)C)cc1,0,0.34907556,7166 -74586,O=[N+]([O-])c1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1Cl,0,0.3013304,9263 -74602,CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.311908,8738 -74623,Cc1ccc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)c([N+](=O)[O-])c1,0,0.13834353,20619 -74649,CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1,0,0.35069516,7102 -74651,CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.21742807,14568 -74652,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3SC2)s1,0,0.07249619,23660 -74678,O=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.33130226,7909 -74690,CC1CCC(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)CC1,0,0.1401428,20506 -74721,O=C(Nc1ccccc1F)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.45904574,3911 -74725,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1C(C)CCCC1C,0,0.0945512,22999 -74734,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.6917508,833 -74754,COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1,0,0.2730263,10830 -74780,CCN(CC)C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.49176115,3299 -74793,Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1,0,0.3358558,7735 -74797,CCS(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11555732,22031 -74801,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.26536742,11298 -74802,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1,0,0.22004081,14404 -74823,Nc1ccc(Br)cc1-c1nc2ccccc2[nH]c1=O,0,0.8055425,269 -74831,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)c(C)c1,0,0.21923552,14450 -74837,O=C1C2C3C=CC(C2C(=O)N1c1ccccc1O)C1C2C(=O)N(c4ccccc4O)C(=O)C2C31,0,0.45421746,4008 -74840,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccccc2)cc1,0,0.22672637,13912 -74854,Cc1ccc(OCc2nnc(N)s2)cc1,0,0.20880547,15212 -74861,COC(CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccn1)OC,0,0.26046273,11603 -74868,CCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1,0,0.553061,2233 -74878,CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1,0,0.142474,20335 -74880,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.17546697,17842 -74895,COc1cccc(CC2(CO)CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.118899375,21824 -74928,COc1ccc(CC(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.19459413,16318 -74935,COc1ccccc1CNC(=O)c1ccc(C)s1,0,0.1867797,16948 -74941,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O,1,0.74248874,535 -74943,COc1ccc(N=Cc2cc(Cl)ccc2O)cc1Cl,0,0.75171554,486 -74947,Cc1ccc(CN2C(=O)CNC2=S)cc1,0,0.21544097,14726 -74955,O=S(=O)(c1cccs1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.23755479,13101 -74970,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br)C(=O)O,0,0.14348285,20277 -74977,Cc1cc(C)c(NC(=O)C2CCC(=O)N2)c(C)c1,0,0.33151278,7901 -74979,COCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.19032884,16678 -74997,CC(NC(=O)CNC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O,0,0.16242716,18838 -75000,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.34125617,7517 -75012,COc1ccc(O)c(CN2CCCC(C(=O)c3ccccc3SC)C2)c1,0,0.24268627,12750 -75013,COC(=O)CCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.15362197,19516 -75024,C=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1,0,0.4272756,4653 -75057,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1,0,0.10430295,22608 -75063,CCOc1ccc(NC(=O)N(C2CCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.15787005,19176 -75071,C=CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.10939968,22340 -75086,CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,0,0.4418487,4308 -75093,O=C(Nc1ccc(F)cc1)/C(Cl)=C/c1ccccc1,0,0.5139111,2879 -75099,O=C(NCc1ccccc1)c1ccc(Br)cc1,0,0.22757849,13847 -75117,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c(C)c1,0,0.22105995,14319 -75148,CC(C)CC(NC(=O)CNC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)O,0,0.14138652,20408 -75175,CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.41678315,4936 -75182,CC(C)CN(CC(C)C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-],0,0.1981436,16055 -75214,CC(C)(C)c1csc(NC(=O)Cc2cccs2)n1,0,0.19796184,16074 -75246,O=C(O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.16834642,18393 -75257,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)s1,0,0.3450416,7349 -75261,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.23852938,13037 -75265,COc1ccccc1CNC(=O)C(=O)Nc1nccs1,0,0.22123416,14300 -75267,O=C(O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2,0,0.40566498,5264 -75294,O=c1[nH]c(SCc2ccccc2F)nc2ccccc12,0,0.19736694,16115 -75331,COc1ccccc1/C=N/NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.7435624,525 -75369,CCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OC,0,0.65432787,1128 -75374,CCOc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1,0,0.19380121,16385 -75396,CCCS(=O)(=O)N1CCN=C1SCc1ccc(C)cc1,0,0.27261364,10853 -75420,COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1,0,0.3262362,8126 -75425,COCCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1,0,0.20555209,15467 -75429,O=C(Nc1cnccn1)Nc1ccccc1Cl,0,0.24458614,12649 -75432,Cc1cc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)ccc1Cl,0,0.25076678,12217 -75458,Cc1cc2nc(C(C)(C)C)cc(N)n2n1,0,0.35122487,7068 -75459,CCc1ccc(C(=O)Nc2cc(C)ccc2F)s1,0,0.34003076,7559 -75472,Cc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C,0,0.36334577,6600 -75480,Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.2186877,14486 -75488,COC(=O)N1CCN(CCc2ccccc2)CC1,0,0.19922844,15958 -75491,Cc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1,0,0.37931296,6099 -75498,COCCNC(=O)C(C)Oc1ccccc1,0,0.17259166,18036 -75514,CCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.0896987,23191 -75515,CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1,0,0.16641964,18546 -75522,CC(=O)Nc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.2784723,10508 -75523,CC(C)(C)NC(=O)Cn1c(=O)n(CC(=O)NC(C)(C)C)c2ccccc21,0,0.11194935,22224 -75537,O=C(O)C(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.3816953,6019 -75538,CCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2)n1,0,0.1530803,19562 -75575,CCOc1ccccc1N1CCN(C(=O)c2csc(C)c2CC)CC1,0,0.43956798,4359 -75582,Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2)c1C,0,0.28321347,10247 -75600,CCCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,0,0.2804588,10392 -75606,N/C(=N\OC(=O)c1cccnc1)c1ccc(Cl)cc1Cl,0,0.34279418,7446 -75613,CCOc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.2713514,10931 -75614,CCOc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.3534538,7000 -75626,OCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.44448513,4237 -75635,COc1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.15476246,19411 -75644,COc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(OC)c1,0,0.18460529,17123 -75649,O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccnc1,0,0.57935023,1931 -75661,CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1,0,0.08372663,23391 -75676,CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17672202,17736 -75706,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1,0,0.10681835,22482 -75729,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,0,0.35182902,7055 -75734,Fc1cccc(Cl)c1CNn1cn[nH]c1=S,0,0.13977757,20537 -75736,Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccccc1,0,0.44253096,4285 -75742,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCOCC2)cc1,0,0.3450519,7348 -75763,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl,0,0.17823778,17622 -75776,COc1ccc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1,0,0.2982581,9414 -75778,CCN1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.08174312,23447 -75798,Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.14790279,19954 -75801,O=C(Cn1c(C(F)(F)F)nc2ccccc21)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.54512,2363 -75813,NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)ccc1Cl,0,0.17249659,18042 -75848,Nc1c(Cl)ncnc1N/N=C/c1cccc(O)c1,0,0.7190776,659 -75860,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1cc(Cl)ccc1Cl,0,0.29794413,9429 -75884,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CSC1=NCCS1,0,0.5508554,2274 -75888,O=C(N/N=C/c1cccs1)c1ccc2nc[nH]c2c1,0,0.7106034,704 -75924,S=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl,0,0.26182508,11525 -75927,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.14171344,20378 -75929,NC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3,1,0.79708374,298 -75945,COc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.30425715,9121 -75950,CCOc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)cc1,0,0.23940189,12972 -75951,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1,0,0.18485864,17104 -76037,O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl,0,0.29933253,9363 -76044,COCc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12,0,0.6864557,879 -76054,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl,0,0.13103676,21085 -76058,Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])CCC2,0,0.7694319,406 -76061,COCCNC(=O)C(C)OC(=O)C1=Cc2ccccc2OC1,0,0.13588366,20802 -76095,O=C(Cn1cnc2ccccc21)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.38472024,5917 -76106,NS(=O)(=O)c1cccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)c1,0,0.313569,8663 -76121,C=CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(F)cc1,0,0.19627453,16201 -76123,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.29360577,9654 -76142,O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(Sc1cccc[n+]1[O-])c1ccccc1,0,0.3500711,7127 -76173,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2Cl)cc1,0,0.34872308,7183 -76207,CCOc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.12786683,21274 -76208,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.070321634,23703 -76215,Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.11334066,22158 -76217,COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2C)c1,0,0.124188185,21520 -76255,COCCCNC(=O)CCc1ccccc1,0,0.14288439,20313 -76256,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.27513382,10703 -76263,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccccc3)C2=O)C1,0,0.11769954,21899 -76264,C(=N/N1CCN(c2ccccc2)CC1)\c1ccccc1,0,0.24970986,12286 -76282,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F,0,0.4271092,4658 -76284,COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccco1,0,0.27055794,10983 -76286,CCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.6405219,1269 -76289,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.23901194,12997 -76290,COC(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1,1,0.52934897,2598 -76319,FC(F)Oc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.2383623,13052 -76322,COc1cc2[nH]c(=S)n(-c3ccccc3)c(=O)c2cc1OC,0,0.3471903,7257 -76327,O=C(Oc1ccc(C(=S)N2CCCCC2)cc1)c1ccccc1F,0,0.27728227,10585 -76331,CCn1c(-c2ccncc2)n[nH]c1=S,0,0.159092,19074 -76349,N#C/C(=C\c1cccnc1)C(=O)Nc1cccc(Cl)c1,0,0.5026344,3086 -76356,Cc1ccc(NC(=S)N2CCCC2)cc1,0,0.2660576,11265 -76359,Cc1cccc(C)c1OCCNC(=O)c1ccc2ccccc2n1,0,0.5459793,2353 -76386,COc1ccc(CNC(=O)CSCC(=O)Nc2ccccc2)cc1,0,0.126019,21397 -76393,Cn1c(CSCc2ccccc2Cl)n[nH]c1=S,0,0.15348628,19534 -76413,COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.36880672,6431 -76429,CC(C)c1ccc(CN2CC(C(=O)Nc3ccccc3)CC2=O)cc1,0,0.25158775,12160 -76435,COc1ccccc1/C=C/C(=O)NCCC1=CCCCC1,0,0.25402832,12018 -76455,Cc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1,0,0.4904259,3318 -76459,Nc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1,0,0.2537055,12040 -76471,CSc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.19689615,16153 -76485,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.32978478,7969 -76491,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.13545525,20828 -76496,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1C,0,0.24532077,12594 -76502,CCC(C)NS(=O)(=O)c1ccc(N)cc1,0,0.15441841,19443 -76507,COc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O,0,0.34785715,7229 -76517,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.2553363,11924 -76524,Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1C,0,0.4825806,3451 -76574,CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1,0,0.232449,13486 -76575,CCOCCCNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.14857024,19903 -76624,CC(NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.4366315,4425 -76642,CS(=O)(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1,0,0.1619932,18870 -76677,CCOc1ccccc1Oc1coc2cc(OCC(=O)O)ccc2c1=O,0,0.32010972,8392 -76698,O=C1c2cccc3c([N+](=O)[O-])c(O)cc(c23)C(=O)N1Nc1ccccc1,0,0.90961164,54 -76704,CCCCc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.33954173,7578 -76735,CCNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.1784038,17605 -76742,CCCNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20338276,15646 -76765,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.30476493,9096 -76785,O=C(Nc1ccc(Cl)cc1Cl)NC1CCCC1,0,0.22493869,14042 -76788,CC(=O)c1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.21706693,14599 -76797,CSc1ccccc1NC(=O)CCc1ccccc1,0,0.26403368,11391 -76799,C=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC,0,0.34682375,7280 -76820,CCCCN(CC)C(=O)c1ccc(Cl)cc1,0,0.15857548,19114 -76837,CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.43145803,4554 -76839,COc1cc(S(=O)(=O)NC2CCCCC2)c(C)cc1C,0,0.22526938,14017 -76840,CCOc1cc(S(=O)(=O)n2ccnc2)ccc1Br,0,0.25843087,11729 -76846,CCOC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1,0,0.36371475,6588 -76852,CCOc1ccccc1NC(=O)NCc1cccnc1,0,0.26878524,11107 -76859,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2C)cc1,0,0.23520406,13262 -76874,CCCCNC(=O)N1c2ccccc2CC1C,0,0.18376297,17198 -76878,CC(=O)Nc1ccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1,0,0.32508993,8177 -76893,CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1,0,0.1994004,15945 -76910,CCOC(=O)c1ccc(NC(=O)NCc2ccc(OC)cc2)cc1,0,0.26521757,11315 -76924,O=C(CSCc1ccccc1)Nc1ccc(F)cc1F,0,0.10329734,22644 -76941,COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1OC,0,0.7774477,373 -76963,COc1ccc(Cl)cc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.13839188,20615 -76994,COc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1OC,0,0.35724768,6835 -77011,O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCOCC1,0,0.27191633,10900 -77020,COc1ccc(Cl)cc1NC(=S)NNC(=O)C1(C)CC1(Cl)Cl,0,0.1749289,17886 -77021,CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.33101252,7921 -77027,COc1ccccc1CC(=O)Nc1ccccc1-c1ccccc1,0,0.40549052,5266 -77040,COCCCNC(=O)C(=O)NC1CCCCC1C,0,0.20271316,15700 -77081,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1cccc([N+](=O)[O-])c1,0,0.11915945,21807 -77106,COCC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.22381407,14135 -77141,COc1ccc(C)cc1NC(=O)NNC(=O)C1CCC(C(C)(C)C)CC1,0,0.11539403,22041 -77143,C=CCNC(=S)Nc1ccc(C)cc1[N+](=O)[O-],0,0.32794183,8062 -77154,Cc1ccc(NC(=O)N2CCCC2)cc1Cl,0,0.18291081,17273 -77185,COCCNC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1,0,0.20270692,15701 -77205,Fc1ccc(NC(=S)N2CCOCC2)cc1Cl,0,0.2331979,13443 -77226,C=CCN(c1ccc(C(=O)Nc2cccc(C)c2)cc1)S(C)(=O)=O,0,0.35356146,6994 -77251,Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1NS(C)(=O)=O,0,0.13813879,20637 -77255,CCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.23618975,13186 -77265,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.25959334,11662 -77286,C=CCNC(=O)COc1c(C)ccc(C)c1C,0,0.2652098,11316 -77292,CSc1ccccc1C(=O)NCCOc1ccccc1C,0,0.25707427,11820 -77295,CC(CC(=O)Nc1cccnc1)c1ccccc1,0,0.20041253,15876 -77318,CCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl,0,0.33415994,7795 -77328,COCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.16123919,18924 -77337,CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)nc1C,0,0.17168295,18112 -77345,CC(C)c1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.43084052,4571 -77346,COc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccc(F)cc3)C2=O)cc1,1,0.345472,7330 -77348,CC(=O)c1cccc(NC(=S)N2c3ccccc3CC2C)c1,0,0.27303723,10829 -77354,O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1,0,0.22462052,14068 -77357,COc1ccc(Cl)cc1NC(=S)NCc1cccs1,0,0.29766116,9441 -77366,Oc1c(Cl)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1,1,0.9198909,47 -77381,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccccc3)cc2)c1C,0,0.34810662,7214 -77390,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.26287597,11459 -77393,CC(C)(C)NC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.14860263,19900 -77406,CCOC(=O)C1CCCN(C(=S)NC2CCCC2)C1,0,0.18946193,16739 -77434,COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1OC,0,0.44685715,4174 -77437,CC1CN(C(=O)Nc2ccc(Br)cc2Cl)CC(C)O1,0,0.18287899,17277 -77438,CCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC,0,0.31978592,8403 -77449,Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12,1,0.8371291,181 -77454,CCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.1976025,16095 -77458,Cc1ccccc1C(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.43284062,4518 -77468,CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O,0,0.6592509,1086 -77474,Cc1ccc(-c2csc3ncnc(SCC(N)=O)c23)cc1,0,0.34898093,7171 -77504,CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.23385836,13391 -77505,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.22459286,14074 -77527,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(CN2CCCCC2)cc1,0,0.41639477,4953 -77535,COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)C(C)C,0,0.15259084,19600 -77541,CCC(C)Cn1c(C(C)C)nc2ccccc21,0,0.21456543,14797 -77583,Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1,0,0.56753916,2065 -77612,COc1ccc(OC)c(NC(=S)NCc2ccccc2OC)c1,0,0.34443945,7373 -77620,CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.22274962,14210 -77624,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.16283545,18811 -77628,O=C(Nc1ccccc1O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.38923344,5779 -77644,COC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,0,0.19196725,16535 -77647,CCOc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.250713,12222 -77670,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)n1,0,0.22796166,13809 -77676,COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.16906977,18332 -77682,CC(=O)N(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.42255682,4760 -77686,Cc1ccccc1Cn1cc(C)c(=O)[nH]c1=O,0,0.24796824,12400 -77697,COc1ccc(NC(=S)Nc2cccc(C(C)=O)c2)cc1OC,0,0.28517672,10121 -77705,CCc1ccccc1NC(=S)NNC(=O)c1ccccc1Cl,0,0.41837302,4893 -77714,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1,0,0.52257186,2729 -77723,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.16295521,18802 -77729,CC1(C)C(=O)OC(/C=C\c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O,0,0.6217842,1462 -77737,COc1ccc(Br)cc1S(=O)(=O)NCCN1CCOCC1,0,0.17634133,17770 -77748,C=CCNC(=O)c1ccccc1CCc1ccccc1,0,0.3225024,8300 -77751,Cc1cc(C)cc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,0,0.2490348,12336 -77753,CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1OCC,0,0.30570513,9045 -77761,O=C(NC(=S)Nc1ccccc1O)c1ccc(Cl)cc1Cl,0,0.50385255,3065 -77770,S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.3211455,8358 -77777,CCOc1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.34699616,7270 -77798,CSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.3548073,6925 -77804,O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F,0,0.17556447,17833 -77805,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1,0,0.4155555,4976 -77807,CCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2593642,11674 -77828,NC(=O)c1ccc(N2CCOCC2)nc1,0,0.17077203,18196 -77830,O=C(COc1nsnc1N1CCOCC1)Nc1ccc(Cl)cc1,0,0.23872589,13023 -77834,COc1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1OC,0,0.35903773,6760 -77847,COc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1,0,0.23722547,13120 -77876,NCCCN1CCN(c2ccccc2)CC1,0,0.22840036,13776 -77882,CCn1cnc2cc(NCc3cccs3)ccc21,0,0.35637018,6873 -77904,CCOc1ccc(NC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.19704275,16143 -77913,CC(Oc1ccccc1)C(=O)NC1=NCCS1,0,0.23584403,13211 -77920,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCCC1,0,0.16341868,18768 -77923,Cc1ccc(C(=O)N2C(CC(=O)Nc3ccc(Cl)cc3)C(=O)NC3CCCCC32)cc1,1,0.27121723,10939 -77953,CCCNC(=O)Nc1ccccc1SC,0,0.20849998,15236 -77956,CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1,0,0.09044158,23161 -77960,COC(=O)c1cc(NC(=O)COc2ccc(OC)cc2)ccc1N1CCOCC1,0,0.18954143,16735 -77965,Cc1ccc(-c2noc(-c3ccoc3C)n2)cc1,0,0.2665361,11238 -77968,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCCC1,0,0.118662,21839 -77978,CC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1,0,0.18627462,16989 -78003,COc1cc(OC)c(C2=NOC(C(=O)NCc3cccs3)C2)cc1Cl,1,0.52246565,2733 -78006,Cc1ccc(C2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1,0,0.5891505,1808 -78011,COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.44338498,4262 -78023,COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.1458295,20083 -78030,COc1cc(OC)cc(C(=O)NNC(=S)NCc2ccco2)c1,0,0.32372952,8240 -78038,Cc1c(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cccc1[N+](=O)[O-],0,0.23372039,13399 -78049,O=[N+]([O-])c1cccc2c(N3CCOCC3)ccnc12,0,0.47505406,3589 -78061,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.24078372,12893 -78069,NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.32677412,8109 -78076,CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)cc1,0,0.2014981,15790 -78090,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(Cl)(Cl)Cl,0,0.07090565,23692 -78093,CCCCNC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.13924596,20559 -78096,CCN(CC)C(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.2165155,14639 -78105,CCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1,0,0.1654486,18604 -78111,CCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1,0,0.1542559,19457 -78112,CCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.57557356,1975 -78113,CC1CCCN(C(=S)Nc2ccc(F)cc2)C1,0,0.13839081,20616 -78115,CCCCc1nc(SCC(=O)Nc2nnc(CCCC)s2)n[nH]1,0,0.2880842,9946 -78136,CC(=O)N(Cc1ccccc1C)c1cccc(C)c1C,0,0.30788597,8933 -78138,CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.4212911,4795 -78153,CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(OC)cc1,0,0.44091228,4336 -78168,CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.19842073,16025 -78169,COc1ccccc1N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.21947944,14434 -78170,CC(C)(C)CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.308628,8890 -78173,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1,0,0.40373316,5320 -78177,Cn1c(=O)c2[nH]c(N3CCN(c4ccccc4)CC3)nc2n(C)c1=O,0,0.14362763,20265 -78200,Cc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.12738276,21307 -78242,COc1ccc(CSCCc2n[nH]c(=S)n2-c2ccccc2)cc1C,0,0.30294874,9194 -78244,CN(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.41720074,4925 -78262,O=C(CNS(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.22765827,13835 -78287,COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.15537956,19361 -78289,CCSCc1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1C,0,0.1134924,22147 -78292,COc1ccc(Cl)cc1NC(=S)NCCO,0,0.33988583,7566 -78314,Cc1cc2ccccn2c1C(=O)Nc1ccccc1,0,0.3603611,6712 -78325,COc1cc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c(OC)cc1Cl,0,0.6372272,1297 -78332,COc1ccccc1Oc1nc([N+](=O)[O-])nn1CC(N)=O,0,0.2017274,15768 -78358,Cc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1,0,0.4242334,4730 -78359,COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.27693906,10604 -78366,Cc1ccccc1Cn1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cn1,0,0.32678437,8107 -78373,CCCN(CC1CC1)C(=S)Nc1ccccc1F,0,0.25966963,11659 -78381,Cc1nn(C(C)C(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-],0,0.07199749,23670 -78409,COC(=O)c1ccccc1NC(=O)NC1CC1,0,0.14002013,20518 -78436,Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.28751102,9990 -78472,CC(C)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.26335078,11427 -78479,COc1cccc(-c2noc(CCCC(=O)N3CCOCC3)n2)c1,0,0.11064809,22272 -78487,COc1ccc(NC(=O)Nc2ccccc2F)cc1Cl,0,0.31612363,8556 -78491,CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1,0,0.29002023,9838 -78503,COc1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,0,0.1697194,18274 -78580,O=C(CSCc1ccccc1Br)N/N=C/c1ccccc1C(=O)O,0,0.14257987,20330 -78593,C=CCNC(=S)N1CCN(C2CCCCC2)CC1,0,0.1735079,17967 -78597,COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1OC,0,0.46638024,3757 -78600,CC(C)c1ccccc1NS(=O)(=O)N(C)C,0,0.21407656,14843 -78608,Fc1ccc(NC(=S)Nc2cccnc2)c(F)c1F,0,0.12264444,21618 -78640,CCC(C)NC(=O)CC(c1ccccc1)c1cc(C)ccc1O,0,0.20185594,15762 -78643,COc1ccc(OC)c(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.5737373,1999 -78647,Cc1ccc([N+](=O)[O-])c(OCCn2cnc3ccccc32)c1,0,0.47865614,3515 -78668,COc1ccccc1CNC(=O)C(C)Sc1ccc(C)cc1,0,0.19774096,16087 -78671,Cc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1C,0,0.15810056,19150 -78676,CC(C)Oc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1,0,0.18864028,16803 -78689,CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1,0,0.58292806,1893 -78696,O=C(CSCc1ccc(Br)cc1)NCc1ccccn1,0,0.12838967,21244 -78699,Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-],0,0.27596968,10655 -78701,CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.22365975,14148 -78706,CN1C(=O)/C(=C\C(=O)c2cccs2)c2ccccc21,0,0.5883347,1816 -78746,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccco1,0,0.354263,6957 -78749,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1OC,0,0.26269114,11468 -78754,Nc1ccccc1C(=O)NCc1ccc(F)cc1,0,0.25408626,12014 -78787,CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1,0,0.10759066,22436 -78790,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.0912857,23119 -78791,Cc1ccc(NC(=O)c2cncc(Br)c2)c(O)c1,0,0.2956473,9543 -78796,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,0,0.22871396,13756 -78798,Fc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl,0,0.55283844,2241 -78824,Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.27225786,10875 -78827,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(O)c1,0,0.28120464,10348 -78855,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1,0,0.44150323,4322 -78861,CC(=O)Nc1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.20688225,15360 -78868,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1,0,0.104958415,22570 -78889,COc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1,0,0.76582086,423 -78897,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1,0,0.13627647,20775 -78912,N/C(=N\OC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.2606277,11593 -78921,COc1ccccc1NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.25749195,11796 -78926,CCC(NS(=O)(=O)c1cn(C)nc1C)c1ccccc1,0,0.23210965,13513 -78930,CCNS(=O)(=O)c1ccc(OC)c(C(=O)NC2CCCCC2)c1,0,0.14068569,20465 -78953,CC(=O)Nc1ccc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.19803075,16071 -78966,CC(C)(C)C(=O)CSc1nc2ccccc2o1,0,0.1905499,16655 -78974,O=c1c2ccccc2nnn1Cc1ccccc1Cl,0,0.27810547,10528 -78979,CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC)c(C(=O)O)c2)cc1C(=O)O,0,0.07566514,23595 -78989,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1,0,0.48167133,3460 -78991,COc1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)c1,0,0.5344652,2511 -78996,CCOCCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.42090127,4806 -79006,C/C(=N\NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccs1,0,0.38809985,5814 -79011,Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1,0,0.41085404,5101 -79038,COc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.21541822,14729 -79051,O=C(O)CC1S/C(=N\N=C/c2ccccc2O)N(c2ccc(O)cc2)C1=O,0,0.32418373,8220 -79068,CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1,0,0.35076132,7098 -79071,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.10488392,22574 -79082,CCN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21,0,0.4900372,3322 -79089,CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1,0,0.33467025,7775 -79109,Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(F)cc3C)c2c1,0,0.45621973,3967 -79113,CCCCN(CCCC)/C(N)=N/c1nc(C)cc(C)n1,0,0.248957,12341 -79114,CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1,0,0.34715462,7261 -79128,O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.0701539,23708 -79132,CN(CCc1ccccn1)C(=S)Nc1ccc(Cl)cc1Cl,0,0.30694568,8973 -79133,Cc1ccc(SCC(=O)Nc2nccs2)cc1,0,0.23344088,13421 -79141,CCCN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1,0,0.20535365,15480 -79156,CCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC,1,0.63985527,1275 -79157,CCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2,0,0.44281054,4277 -79176,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1,0,0.2369925,13136 -79183,O=C(NCc1cccnc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.24381018,12693 -79185,COc1ccc(CCNC(=O)C(=O)NCc2ccccc2C)cc1OC,0,0.3986189,5495 -79219,CCOc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.5022077,3093 -79270,CCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1,0,0.3454031,7332 -79272,COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=O)CC2)cc1,0,0.49620983,3201 -79319,COc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.27852786,10503 -79320,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC)cc1,0,0.2992658,9368 -79358,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1,0,0.22368853,14144 -79361,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.19501445,16288 -79362,CCCC(=O)c1cc2c(cc1NC(=O)CC)OCCO2,0,0.21523768,14744 -79384,Cc1c(NC(=O)CSCc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.0994361,22803 -79389,Cc1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C,0,0.15656835,19270 -79402,CC(=O)c1c(O)cc(C)n(-c2ccc(F)cc2)c1=O,0,0.395313,5596 -79413,COc1cc(NC(=S)N2CCCCC2C)cc(OC)c1OC,0,0.2879382,9959 -79426,CC(C)(C)C(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.1927537,16473 -79442,CSc1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.2770498,10600 -79448,CSc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.25090614,12202 -79456,CC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.27793318,10539 -79463,C=C(C)CNC(=S)Nc1cccc(N)n1,0,0.3806521,6052 -79473,COc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1,0,0.2802722,10403 -79476,CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.07510996,23603 -79482,O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O,0,0.14949974,19842 -79519,CCN1CCN(C(=S)c2ccc(OC)cc2)CC1,0,0.18823002,16837 -79545,O=S(=O)(/N=C(/Nc1ccc(Cl)cc1Cl)c1ccccc1)c1cccs1,0,0.49333197,3263 -79572,CCc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.51014787,2947 -79573,COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)c(C)c2)c1,0,0.2758259,10665 -79584,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nccnc2c1,0,0.30133337,9261 -79589,CCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15871663,19104 -79594,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1,0,0.40065342,5415 -79595,COC(=O)CS(=O)(=O)c1cccc2cccnc12,0,0.50596195,3024 -79598,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccc(Br)o1,0,0.2858796,10078 -79611,CCOCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.11978183,21778 -79630,COc1ccc(OCC(O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.23979433,12946 -79633,CC(=O)Nc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1,0,0.6456796,1215 -79635,COc1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1,0,0.87787104,99 -79678,Fc1ccc(NC(=S)Nc2cccnc2)c(Cl)c1,0,0.26397675,11394 -79685,COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc1,0,0.16834594,18394 -79694,CC1CCN(c2ccccc2NC(=S)NC(=O)C(C)(C)C)CC1,0,0.3389144,7605 -79703,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccccc2)n2nnnc2N1,0,0.41427913,5009 -79725,CCN1C(=O)C(O)(CC(=O)C(C)(C)C)c2cc(Br)ccc21,0,0.30866596,8888 -79731,S=C(NCc1ccco1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2706481,10976 -79737,COCCNC(=S)N1CCN(c2ccc(Cl)cc2)CC1,0,0.22924535,13722 -79739,Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(C=O)c(=O)n2c1,0,0.51714283,2820 -79746,CC(=O)N1N=C(c2cccs2)CC1c1ccc(C)o1,0,0.40583614,5257 -79748,Fc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1,0,0.24212946,12791 -79763,O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.16545185,18603 -79764,Cc1ccc(OCCCn2c(=O)oc3ccccc32)cc1,0,0.33605298,7722 -79778,O=C(CC1C(=O)NC2CCCCC2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.16003065,19008 -79795,Cc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C,0,0.37318853,6308 -79797,Cn1c(=O)c2c(ncn2CC(O)CNc2cccc(Cl)c2)n(C)c1=O,0,0.16958876,18287 -79802,N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O,0,0.42204717,4773 -79806,COc1ccc(Cl)cc1NC(=S)NCc1cccnc1,0,0.26183903,11524 -79809,COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.35826737,6796 -79833,CC(=O)Nc1csc2ccccc12,0,0.33418825,7791 -79857,Cc1cccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2C)c1,0,0.16644433,18543 -79859,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC(C)c1ccccc1,0,0.1092676,22347 -79869,COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)cc4)cc3)CC2)cc1,0,0.44464475,4229 -79876,CC(=Nc1ccc(C)cc1C)c1sc2ccccc2c1O,0,0.78474444,345 -79877,CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1,0,0.41268867,5049 -79899,Cc1nn(Cc2ccc(C(=O)Nc3ccccc3F)cc2)c(C)c1Cl,0,0.47349116,3625 -79904,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCCC1,0,0.23555373,13235 -79926,O=C(CSc1ccccn1)Nc1ccc(Cl)cn1,0,0.23042306,13630 -79932,CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.18357961,17216 -79955,Cc1nn(CC(=O)NCc2ccccc2F)c(C)c1[N+](=O)[O-],0,0.21234694,14984 -79958,COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,0,0.32894185,8018 -79967,CC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12,0,0.46424356,3800 -79972,COc1cccc(NC(=O)NCc2ccccc2F)c1,0,0.20711713,15342 -79993,COc1ccc(C(=O)NNC(=O)CSc2ccccc2)cc1,0,0.1871717,16916 -79995,COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.2878345,9965 -79996,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.2985224,9401 -80003,COCCNC(=S)Nc1ncccc1C,0,0.21079873,15086 -80010,Cc1occc1-c1nnc(SCC(=O)N2CCCCC2)o1,0,0.20086735,15838 -80013,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1NS(C)(=O)=O,0,0.165007,18644 -80053,CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1ccc(F)cc1,0,0.30558708,9051 -80067,C=CCS(=O)(=O)c1cccc2cccnc12,0,0.56827575,2055 -80082,C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.23654819,13163 -80088,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09136383,23115 -80117,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.11895408,21818 -80147,CC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.58626574,1850 -80150,COc1ccccc1/C=C/C(=O)NNC(=O)c1cccs1,0,0.49135932,3303 -80151,S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.21590215,14689 -80162,Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.47617725,3560 -80164,COc1ccc(C)cc1NC(=O)N1CCC2(CC1)OCCO2,0,0.21963814,14422 -80179,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.19857135,16012 -80191,CN1CCC(NC(=O)Nc2ccc(Br)cc2)CC1,0,0.20097283,15826 -80223,Cc1ccc(CC(=O)Nc2ccncc2)cc1,0,0.22993673,13673 -80233,CCN(CC)CC(=O)NCC1(c2ccccc2)CCCC1,0,0.20499535,15514 -80285,CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1,0,0.21905865,14460 -80286,CNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1Cl,0,0.4232952,4745 -80290,COc1ccc(NC(=S)N2CCCCCC2)cc1OC,0,0.23338658,13426 -80312,CCOC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.18861747,16808 -80314,Cc1nn(-c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.36254334,6641 -80324,CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1,0,0.22055565,14360 -80347,CCS(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.09114208,23129 -80358,COCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.17775574,17662 -80365,CC1CC(C)CN(C(=O)Nc2ccccc2F)C1,0,0.12538604,21442 -80371,O=C(Nc1cc(Cl)ccc1Cl)N1CCCC1,0,0.22503014,14034 -80373,S=c1[nH]ncn1NCc1ccc(Cl)cc1Cl,0,0.1587373,19102 -80418,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)no1,0,0.63770103,1290 -80426,CCOC(=O)c1ccc(NC(=O)Nc2ccccn2)cc1,0,0.16854027,18374 -80428,CCc1ccccc1NC(=O)Nc1ccc(F)cc1,0,0.29006642,9837 -80435,O=C(NCc1ccccc1Cl)C1CCCO1,0,0.14578478,20086 -80436,O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1,0,0.49372214,3253 -80437,CC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1,0,0.30137601,9259 -80439,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21,0,0.25444248,11989 -80440,O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(F)(F)F,0,0.14544435,20119 -80442,Cn1c(=O)c2c(nc(SCC(=O)c3ccc(F)cc3)n2C)n(C)c1=O,0,0.09092178,23143 -80495,Cc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,0,0.25234655,12111 -80512,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.1510761,19715 -80515,CC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.48391655,3422 -80533,COc1ccccc1NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.15962096,19037 -80536,CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1,0,0.7482582,500 -80557,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.24263214,12756 -80560,O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.33945793,7581 -80564,COC(=O)Nc1[nH]ncc1[N+](=O)[O-],0,0.31243217,8713 -80565,CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.15014857,19795 -80571,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.12502015,21465 -80592,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,0,0.25304723,12073 -80593,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.18905807,16775 -80605,CCOc1ccccc1NC(=O)NCc1ccco1,0,0.24866077,12362 -80606,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2C)cc1,0,0.16944566,18302 -80612,Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12,0,0.5042353,3061 -80621,Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(O)c2)cc1,0,0.42706162,4659 -80637,Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1,0,0.26804453,11147 -80638,O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccccn2)CC1,0,0.20556182,15466 -80640,FC(F)(F)c1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14697231,20015 -80681,C/C(=N\NC(=O)c1cccc(F)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.32696256,8102 -80698,COC(=O)c1ccccc1NC(=O)Nc1ncccc1C,1,0.17337656,17974 -80706,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)cc(OC)c1,0,0.5471273,2332 -80708,CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.10252392,22679 -80726,CCOC(=O)C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N,0,0.123758525,21545 -80735,CCc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.38910776,5785 -80741,COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1,0,0.32265767,8291 -80763,Cn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1,0,0.70165753,763 -80767,CCCN1CCC(NC(=S)Nc2cccc(Cl)c2Cl)CC1,0,0.40064198,5417 -80775,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1,0,0.17965277,17499 -80780,CC(C)(C)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.21347162,14890 -80781,Cc1ccc(C)c(C(C)NC(=O)CC#N)c1,0,0.12056597,21737 -80786,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,1,0.38189542,6012 -80789,O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1,0,0.24504377,12611 -80795,CCCN(CCC)C(=O)Nc1cc(Cl)ccc1OC,0,0.260386,11609 -80796,CCOc1ccccc1NC(=O)Nc1ccon1,0,0.26459235,11354 -80801,COc1cccc(NC(=O)Nc2cc(C)ccc2OC)c1,0,0.34241432,7464 -80807,Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.3065599,8996 -80826,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21,0,0.21413538,14836 -80851,CC(=O)Nc1c(NC(=O)CC#N)[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,0,0.10866146,22388 -80872,N#C/C(=C\c1ccc(OCC(N)=O)cc1)S(=O)(=O)c1ccccc1,0,0.15592927,19316 -80878,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCOCC1,0,0.21683502,14622 -80886,O=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1,0,0.27364966,10787 -80900,CCCCn1c(-c2csc(CCC)c2)n[nH]c1=S,0,0.16224915,18851 -80930,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)cc1,0,0.15453531,19432 -80975,COc1cc(C(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC,0,0.5209853,2760 -80980,Cc1[nH]c(=S)[nH]c(=O)c1CCCO,0,0.28501266,10133 -80988,O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12,0,0.59205073,1771 -80998,Cc1ccc(N2C(=O)NC(=O)C(CCc3ccccn3)(Cc3ccc(F)cc3)C2=O)cc1,0,0.31347144,8666 -81014,Cc1ccc(CN2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2CCO)o1,0,0.36076322,6695 -81015,O=C(O)C1(P(=O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1,0,0.32198578,8322 -81030,COc1ccc(Cl)cc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.07638144,23584 -81039,Cc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(C)c1,0,0.3489188,7175 -81057,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC,0,0.12189433,21660 -81066,CC(=O)c1cccc(NC(=O)NC2CCCc3ccccc32)c1,0,0.22125983,14299 -81079,O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCCC1,0,0.51639533,2828 -81103,O=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1,0,0.6604698,1074 -81112,CC1CCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1,0,0.15868941,19109 -81165,Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1,0,0.107557684,22440 -81166,COc1ccc(/C=C/CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)cc1,0,0.40875718,5172 -81170,COCc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)o1,0,0.26359767,11416 -81173,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(C)c1-c1ccccc1,0,0.26019558,11624 -81180,C=CSc1sc(Cl)c(N(CC)CC)c1[N+](=O)[O-],0,0.4837943,3426 -81253,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CC(C)OC(C)C3)C2)cc1,0,0.18787803,16862 -81262,COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.2846389,10159 -81278,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.11859498,21847 -81290,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(Cl)c1,0,0.20563652,15457 -81299,Cc1cccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)c1,0,0.29374605,9647 -81336,CCOc1ccccc1CN1CCN(Cc2cn(C)nc2-c2ccccc2)CC1CCO,0,0.41120902,5094 -81364,COc1ccc(-c2nn(-c3ccccc3C)cc2CNC(C)Cn2cncn2)cc1F,0,0.4563237,3963 -81379,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)on1,0,0.122744955,21614 -81395,CC(C)CNC(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.18674053,16954 -81406,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1O,0,0.6936326,825 -81409,C=CCc1cccc(CNc2ccc(Br)cc2)c1O,0,0.4074131,5212 -81413,CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1,0,0.3241786,8221 -81416,CS(=O)(=O)N(CCC#N)Cc1ccc(C=O)o1,0,0.32838443,8043 -81432,CC(=O)NCCCNS(=O)(=O)c1ccc(C)cc1,0,0.14351375,20273 -81434,Cc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.31249467,8711 -81439,CCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.40477118,5290 -81475,COc1ccc(OC)c(C(C)NC(=O)Nc2cccc(C(C)=O)c2)c1,0,0.12195166,21655 -81506,C=CSc1sc(Cl)c(N(C)C)c1[N+](=O)[O-],0,0.6002489,1680 -81507,CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.13715363,20706 -81511,COC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1F,0,0.28184846,10323 -81552,CC(C)N(Cc1cn(C)nc1-c1cccc(Cl)c1)Cc1nccn1C,0,0.35411957,6967 -81659,CCn1nc(C)c(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1C,0,0.24231982,12781 -81688,COc1ccccc1-n1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cn1,0,0.22417177,14103 -81692,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccn2)C1,0,0.17456505,17905 -81694,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1,0,0.19881037,15991 -81707,COc1cc(-c2nc(CN3CCCCC3CCNC(C)=O)c(C)o2)ccc1F,0,0.18685426,16942 -81709,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc1OC,0,0.15808693,19152 -81753,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CCCO2)CC1,0,0.23654792,13164 -81767,Cc1ccc(F)cc1CNC(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.26518378,11319 -81805,c1ccc(Cc2noc(CN3CCN(C4CCc5ccccc5C4)CC3)n2)cc1,0,0.15460871,19423 -81827,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cnccn1,0,0.18272188,17290 -81850,CC(=O)c1cccc(CN2CCN(Cc3ccccc3)C(CCO)C2)c1,0,0.20332018,15653 -81885,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc(COC)o2)CC1,0,0.2777983,10551 -81900,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccon2)CC1,0,0.16797397,18424 -81902,CC(C)N1CCN(Cc2cnc(N3CCCC3)s2)CC1CCO,0,0.1719155,18095 -81910,CCOc1ccc(CN2CCN(Cc3cccn3-c3ncccn3)CC2CCO)cc1,0,0.35042757,7112 -81918,COc1ccc(C(=O)C2CCCN(C(=O)c3ccoc3C)C2)cc1F,0,0.229505,13707 -81927,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CCO)CC1,0,0.21646921,14643 -81937,Cc1cc(C)n(CC(C)NCc2c(C(=O)N3CCOCC3)nc3c(C)cccn23)n1,0,0.19815561,16054 -81943,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)on1,0,0.21373975,14877 -81967,O=C(NCc1ccccc1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.1913544,16593 -82003,CCOC(=O)c1[nH]ncc1CN1CCC(Cc2ccccc2)(C(=O)OCC)CC1,0,0.20368515,15625 -82029,COC(=O)[C@H](CC(C)C)NC(=O)CCc1nnc(COc2ccccc2)o1,0,0.08779752,23257 -82057,Cn1cc(CCC(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.13871403,20593 -82064,COc1cccc(C(=O)C2CCCN(Cc3ccccn3)C2)c1,0,0.14224455,20346 -82112,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnn(C(C)C)c2)CC1,0,0.2866069,10038 -82113,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnc(C)s2)CC1,0,0.31447798,8621 -82114,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cn(CC)nc2C)CC1,0,0.24191059,12813 -82141,COc1ccccc1C(=O)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.1984098,16026 -82214,CC(C)c1nc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.21393068,14858 -82215,Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)n1,0,0.40199462,5380 -82253,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1,0,0.1553295,19366 -82265,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)COC)CC1,0,0.17737451,17699 -82285,COC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.20000342,15902 -82324,COC(=O)c1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.15509346,19381 -82335,CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.06181232,23833 -82343,CC(C)(CO)CNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.17702717,17715 -82355,Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1,0,0.21162875,15023 -82359,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.1482442,19925 -82372,CC(=O)Nc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.16771522,18452 -82400,CC(C)=CCCC(C)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.16966145,18278 -82412,COCCCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.10859121,22393 -82433,CC(=O)c1ccc(NC(=O)N2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)cc1,0,0.23759404,13100 -82489,CCOC(=O)CC1CCCCN1Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.21862012,14490 -82492,COc1cccc(CC2(CO)CCN(Cc3ccc4cccc(F)c4n3)CC2)c1,0,0.3057459,9042 -82527,CSc1ccccc1C(=O)C1CCCN(Cc2ccccn2)C1,0,0.18619035,16995 -82583,COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)cc1OC,0,0.14819323,19929 -82592,Cc1cccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(F)c3)n2)c1,0,0.5985235,1702 -82609,COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.13327517,20946 -82617,CCCn1ncc(CN2CCN(Cc3ccsc3)C(CCO)C2)c1C,0,0.038579702,23984 -82625,CCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccoc2)cc1,0,0.15684433,19252 -82727,COc1cccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)c1,0,0.25474155,11970 -82738,COc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc(OC)c1OC,0,0.5195026,2786 -82744,CSc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1,0,0.16544724,18606 -82792,OCCN1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.07786624,23551 -82811,CSc1ncccc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1,0,0.26315486,11441 -82831,CC(C)CCNC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.12582637,21415 -82837,COCc1cc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1OC,0,0.2761617,10648 -82846,COc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)c(OC)c1OC,0,0.5400361,2427 -82860,CCN(CC)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.23059472,13613 -82862,CC(C)(C)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.15478593,19408 -82876,CC(=O)c1cccc(CN2CCN(CC(C)C)C(CCO)C2)c1,0,0.17211562,18080 -82878,OC1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1,0,0.13003498,21148 -82900,COc1cccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)c1,0,0.14271334,20322 -82946,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1,0,0.25948545,11669 -82970,COc1ccc(C(=O)N2CCN(Cc3cn[nH]c3-c3ccc(OC)cc3F)CC2)cc1,0,0.44917515,4120 -82975,Cc1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)s1,0,0.17368409,17956 -83000,COc1ccc(CN2CCN(Cc3cccn3-c3ncccn3)CC2CCO)c(C)c1C,0,0.35451868,6942 -83032,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccccc1,0,0.21509635,14755 -83066,COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1,0,0.089981616,23182 -83073,Cc1cc(F)ccc1N1CCC(N2CCN(C(C)C)C(CCO)C2)CC1,0,0.13577357,20806 -83076,Cc1ccn2c(CNCCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1,0,0.27938157,10455 -83098,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)o1,0,0.15331773,19544 -83106,Cc1ccc(C)c(-n2cc(CN3CCNC(=O)CC3)c(-c3ccccc3)n2)c1,0,0.51000136,2950 -83111,COc1cccc(CN2CCN(Cc3[nH]c4ccccc4c3C)CC2CCO)c1,0,0.50518745,3046 -83119,Cc1nn(C)c(Cl)c1CN1CCCC(CO)(Cc2cccc(Cl)c2)C1,0,0.31954896,8413 -83128,CC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,0,0.1550463,19384 -83136,CC(C)CCN1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.13012236,21141 -83167,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCCn1cccn1,0,0.13774282,20660 -83171,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.1417349,20377 -83176,CCOC(=O)C1(CCOC)CCN(C(=O)c2sccc2C)CC1,0,0.22397593,14119 -83180,Cc1nn(C)c(Cl)c1CN1CCC(CO)(CC2CCCCO2)CC1,0,0.16452749,18677 -83232,CCOC(=O)N1CCC(N2CCCC(CO)(Cc3cccc(OC)c3)C2)CC1,0,0.18758197,16878 -83246,COc1ccc(C(=O)C2CCCN(S(=O)(=O)C(C)C)C2)c(C)c1,0,0.15849654,19119 -83270,CCOc1ccccc1CN1CCC(CO)(CCOc2ccccc2)CC1,0,0.23871806,13025 -83278,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c1,0,0.5367091,2480 -83299,Cc1ccc(CN2CCN(Cc3cccc(OCCO)c3)CC2CCO)o1,0,0.16119045,18928 -83304,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2sc(C)nc2C)CC1,0,0.24108204,12883 -83314,COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)ccc1O,0,0.42201993,4775 -83336,CC(C)=CCN1CCN(Cc2c(C)nn(C)c2Cl)CC1CCO,0,0.20763892,15296 -83366,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3nccnc23)CC1,0,0.4228878,4754 -83374,CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1,0,0.5975161,1711 -83391,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)=NN1,0,0.15121108,19703 -83414,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3OC)C2)cc1F,0,0.21184668,15008 -83426,CC(NC(=O)CCc1nnc(-c2ccccc2)o1)c1ccccc1,0,0.16779049,18445 -83484,CCOc1ccc(CN2CCN(CCCn3cccn3)CC2CCO)cc1,0,0.27278292,10844 -83489,COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)c(OC)c1,0,0.20083576,15839 -83512,CCc1ccc(CN(C)C(=O)CCc2nnc(COc3ccccc3)o2)cc1,0,0.1588789,19090 -83533,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.16433355,18695 -83535,Cc1cccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1,0,0.24418736,12679 -83542,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c1,0,0.15053086,19763 -83587,Cc1ccc(-n2cc(CN(C)Cc3nccn3C)c(-c3ccc(F)cc3)n2)cc1,0,0.57864004,1942 -83588,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)cc1,0,0.130318,21125 -83601,COc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1OC,0,0.29570672,9536 -83603,Cc1ccc(CN2CCN(Cc3ccccn3)CC2CCO)cc1,0,0.1723724,18057 -83723,CC(C)=CCN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.19878516,15995 -83735,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cc(Cl)ccc2OC)C1,0,0.28639865,10051 -83743,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3csnn3)C2)c1,0,0.13985065,20528 -83760,COc1ccccc1/C=C/CN1CCC(CO)(Cc2ccccc2)CC1,0,0.32367566,8245 -83784,CC(=O)c1cccc(NC(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.15009746,19801 -83790,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)N3CCC[C@@]23C1=O,0,0.3385764,7619 -83794,COc1cccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)c1,0,0.2678367,11159 -83800,COc1cccc(CN2CCNC(=O)C2CC(=O)N(Cc2cnn(C)c2)C(C)C)c1,0,0.12728707,21311 -83833,Cc1nn(CC(=O)O)c(C)c1[N+](=O)[O-],0,0.1609182,18946 -83845,Cc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.21703263,14603 -83846,COc1ccc(C)cc1S(=O)(=O)n1ccnc1C,0,0.35263273,7025 -83883,Cc1ccc(S(=O)(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.38341543,5965 -83884,COc1ccc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1,1,0.5220968,2740 -83900,CCC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1,0,0.28809324,9945 -83909,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.2977599,9434 -83923,COc1cccc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c1,0,0.64817065,1187 -83928,Oc1cccc(/C=N/Nc2cccc3cccnc23)c1,0,0.8132063,250 -83945,CCOCCCNC(=O)c1c[nH]c2ccc(OCC)cc2c1=O,0,0.33106157,7917 -83964,COc1ccc(N(CC(O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)cc1,0,0.50909144,2961 -83984,O=C(O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.4330166,4509 -83999,O=C(Cc1ccccc1)NNS(=O)(=O)c1ccc(F)cc1,0,0.19626962,16202 -84012,CNS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.20482048,15532 -84015,O=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1604413,18973 -84017,COc1ccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)cc1,0,0.2432874,12718 -84027,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.400322,5433 -84029,Cc1ccc(NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1,0,0.56015956,2147 -84034,COc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1,0,0.1314588,21060 -84036,Cc1[nH]c(=O)c(C#N)c(C)c1[N+](=O)[O-],0,0.4802706,3491 -84037,CCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.05404079,23905 -84041,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccco2)cc1,0,0.12740509,21305 -84057,C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)OC)cc1,0,0.20598471,15429 -84065,CCC(C)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15364626,19514 -84066,O=C(O)c1cccnc1SCc1ccccc1Cl,0,0.08490104,23357 -84069,COCCCNC(=S)NNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.2488759,12350 -84093,Cc1cc(Br)ccc1S(=O)(=O)n1ccnc1C,0,0.3444919,7371 -84101,CC(C)NC(=O)CC(=O)N/N=C/c1c(F)cccc1Cl,0,0.12714875,21318 -84139,CN1CCC(=NNC(=O)CSc2ccc(Cl)cc2)CC1,0,0.18232663,17324 -84144,O=C(O)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1,0,0.12748632,21300 -84189,Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2,0,0.23553978,13238 -84198,O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.16902813,18337 -84199,CCn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccco1,0,0.15693587,19247 -84209,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.36051002,6704 -84219,Cc1nc2ccc(Cl)cn2c1C(=O)NN,0,0.43853822,4380 -84235,COc1cccc(C(=O)Nn2cnnc2)c1,0,0.2722968,10873 -84239,O=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Cl)cc1,0,0.15430383,19451 -84242,C=CCc1c(C)[nH]c2c(OC)cccc2c1=S,0,0.5358753,2497 -84244,O=S1(=O)NC(=NCCOCCO)c2ccccc21,0,0.08851837,23228 -84255,CC(NC(=O)c1cccc(Br)c1)c1ccccc1,0,0.28049976,10387 -84277,CC(=O)CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1,0,0.51465505,2861 -84281,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccccc1,0,0.1614463,18912 -84308,O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccco1,0,0.70382494,750 -84316,CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3,0,0.338302,7628 -84318,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(N)=S,0,0.39959186,5462 -84319,CC1=NN(c2nc(-c3ccc(C#N)cc3)cs2)C(=O)C1,0,0.4207985,4810 -84324,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1,0,0.19303165,16446 -84328,Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2COCCO2)c1,0,0.31932077,8425 -84363,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1cccc(O)c1,0,0.28730246,10005 -84366,COCCCn1c(SCC(=O)NNC(=O)c2cccc(O)c2)nnc1-c1ccncc1,0,0.13700028,20720 -84367,CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC,0,0.16770007,18454 -84371,COCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,0,0.25063506,12228 -84397,CCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.3766299,6184 -84398,CCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1,0,0.41218072,5064 -84418,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.23151277,13557 -84434,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.22453286,14080 -84440,O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.10944663,22337 -84446,CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1,1,0.3743106,6267 -84450,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccccc1,0,0.26786155,11157 -84477,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.51843697,2807 -84490,Cc1cc(=O)[nH]c(N2CCOCC2)n1,0,0.19632705,16195 -84509,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1,0,0.47731915,3543 -84531,CCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1,0,0.20088221,15836 -84542,CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N,0,0.40748537,5207 -84547,CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12,0,0.39903834,5479 -84561,O=C(O)C1CSC(c2ccc(O)c([N+](=O)[O-])c2)N1,0,0.26588014,11271 -84592,CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CC(C)(C)OC2,0,0.14900334,19872 -84606,COc1ccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)cc1OC,0,0.33694515,7685 -84613,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1,0,0.15936044,19054 -84621,Cc1ccc(S(=O)(=O)NCCCC(=O)O)cc1,0,0.14066377,20469 -84624,COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1,1,0.82384044,218 -84644,CN(C)S(=O)(=O)Nc1ccccc1F,0,0.22032323,14383 -84648,O=C(O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,0,0.64164484,1257 -84660,COc1ccc(Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.7299322,591 -84722,Cc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.36302742,6614 -84727,CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.20810102,15269 -84729,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1,0,0.41756642,4914 -84732,COc1cc(S(=O)(=O)N2CCOCC2)ccc1N,0,0.21053629,15110 -84757,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.3527986,7018 -84774,CCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.4078714,5193 -84778,CC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1,0,0.2319612,13526 -84783,COC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC,0,0.14004116,20512 -84788,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.20987333,15151 -84819,CCC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.160376,18978 -84849,Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.3870052,5855 -84851,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.29036862,9823 -84927,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1,1,0.7694652,405 -84958,O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.22505242,14033 -84960,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17234989,18061 -84974,Cc1nn(CC(=O)N2CCCc3ccccc32)c(C)c1[N+](=O)[O-],0,0.2096588,15163 -84978,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.22969232,13691 -84984,O=C(NCc1cccnc1)c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.37035292,6381 -84988,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1Cl,0,0.12869428,21229 -85027,O=C(Cn1ccc([N+](=O)[O-])n1)c1ccccc1,0,0.31672013,8538 -85029,C=CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O,0,0.39303166,5657 -85034,CC(C)N=C1SC(CC(=O)Nc2ccccc2)C(=O)N1C(C)C,0,0.08351425,23395 -85046,O=C(O)CCCC(=O)N1CCCC1,0,0.12238522,21628 -85047,CCOC(=O)Cn1cnc2sc(C(=O)OC)c(C)c2c1=O,0,0.27225628,10876 -85060,CCOC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.31827548,8471 -85061,COc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(OC)cc3OC)C2=O)cc1,0,0.5199843,2777 -85064,Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1,0,0.62509674,1419 -85096,COc1ccc(OC)c(-c2csc(N(C)C(=O)Cc3ccccc3)n2)c1,0,0.33253643,7863 -85104,Cc1cc(C)c(S(=O)(=O)NC(C)C)c(C)c1-n1cnnn1,0,0.19305845,16445 -85105,CCN(CC)S(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1,0,0.15003186,19809 -85108,Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)o1,0,0.51278734,2899 -85112,C=CCOCCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCOCC=C)C(=O)C2C31,0,0.3248514,8191 -85134,O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O,0,0.5543744,2218 -85139,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1,0,0.26959303,11053 -85160,CCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.67797124,946 -85169,CC(C)C/C(=N/O)c1cn(C)c2ccccc12,0,0.18694744,16933 -85172,CNc1nc(N)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.32799476,8059 -85176,Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.87254757,111 -85192,Cc1ccc2nsnc2c1S(=O)(=O)N1CCCC1C(=O)O,0,0.17598985,17798 -85206,CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.5129252,2893 -85215,Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C,0,0.7803502,360 -85245,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1,1,0.7651438,428 -85264,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccnc1,0,0.06565392,23788 -85270,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.2955795,9547 -85291,Cc1cccc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,0,0.539762,2438 -85308,Cc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.12930594,21187 -85326,CC(=O)N=Cc1c(C)c(C#N)c(=O)n(C)c1O,0,0.3438377,7402 -85333,Cc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.74301314,530 -85391,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1,0,0.24654417,12511 -85396,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1OC,0,0.33975303,7570 -85400,NC(=S)NC1CCS(=O)(=O)C1,0,0.23700832,13134 -85403,COc1ccc(C/C(N)=N/OC(=O)c2cccs2)cc1,0,0.19471937,16312 -85409,Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1C,0,0.14358693,20271 -85413,O=C(Nn1cnnc1)c1ccc([N+](=O)[O-])cc1,0,0.33928126,7586 -85424,COc1ccccc1OCCn1cc(C(=O)O)c2ccccc21,0,0.18906383,16773 -85434,CCn1c(/C=C\c2ccccc2C)nc2ccccc2c1=O,0,0.8436915,162 -85439,Cc1ccc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc12,0,0.84602386,155 -85445,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1,0,0.43406186,4485 -85456,Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(N2C(=O)CCCC2=O)c1,0,0.2561067,11877 -85457,C=CCOc1ccccc1CNc1ccc2[nH]c(=O)[nH]c2c1,0,0.33098808,7923 -85468,CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)n12,0,0.17064415,18204 -85495,O=[N+]([O-])c1ccccc1CNC1CCCc2ccccc21,0,0.4025784,5363 -85497,CCCCCN1N=C(C)CC1=O,0,0.15548678,19355 -85498,CCOC(=O)Nc1n[nH]c(NC(=O)OCC)c1[N+](=O)[O-],0,0.2374613,13109 -85529,COc1ccc(N2CCN(C(=S)NC(C)c3ccccc3)CC2)cc1,0,0.23011206,13660 -85557,NS(=O)(=O)c1ccc(NC(=S)NC2CC2)cc1,0,0.31939465,8422 -85558,O=S(=O)(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)c2ccccc2)c1,0,0.54654187,2345 -85588,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.23929763,12980 -85599,Cc1cc(C)c2c(CC(=O)O)c(C)[nH]c2c1,0,0.3068949,8978 -85604,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1O,0,0.3445491,7370 -85624,CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.4304394,4586 -85637,CCOc1ccccc1Nc1cc(C)nc2nnnn12,0,0.25990155,11643 -85647,Oc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.37680042,6179 -85653,O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.36717522,6469 -85669,CC(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.31538662,8586 -85674,COC(=O)c1ccccc1-c1ccc(C=O)o1,0,0.54125625,2411 -85681,CCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Br)cc2)C1,0,0.4208339,4808 -85684,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.4222789,4769 -85726,CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.22702514,13889 -85747,CC(C)(C)c1cc(=O)n2[nH]c(N)nc2n1,0,0.1838886,17186 -85753,Cc1cccc(Nc2ncnc3c2cnn3C)c1,0,0.49190608,3292 -85763,COc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.18907084,16771 -85781,CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1CCCO1,0,0.21104646,15066 -85801,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)cc21,0,0.11473726,22083 -85812,C/C(=N\NC(=O)CC#N)C1COc2ccccc2O1,0,0.24522598,12599 -85815,c1ccc(Oc2ccc3ccccc3n2)cc1,0,0.4981125,3165 -85831,O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1,0,0.6156129,1509 -85857,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1C,0,0.4897463,3335 -85863,CCN(CC)c1cc(NCCO)c([N+](=O)[O-])c2nonc12,0,0.5224456,2734 -85891,C=CCSc1ncc(C(=O)OCC)c(N)n1,0,0.26165152,11533 -85902,O=C(O)CCCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.39878467,5489 -85905,Cc1cccc2[nH]c(SCC(=O)N3CCOCC3)nc12,0,0.093080305,23058 -85906,O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1,0,0.4938311,3249 -85907,COCc1cc(C)nc(SC)c1C#N,0,0.2703831,10991 -85910,O=C(NC1C(=O)NNC1c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.36144346,6673 -85929,CCCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,0,0.8401866,172 -85932,CC1CCCN(c2ccc(N)cc2C(N)=O)C1,0,0.2563268,11863 -85940,CCCSc1nc2ccccc2n1CC(=O)O,0,0.13374525,20921 -85966,Cc1cc(C)c(C)c(C(=O)c2ccccc2C(=O)O)c1C,0,0.22998103,13671 -85978,O=S(=O)(NCCCN1CCOCC1)c1ccc2ccccc2c1,0,0.21168578,15021 -86005,CCOC(=O)c1sc(Nc2nc(OC)cc(OC)n2)nc1C,0,0.38283622,5990 -86009,O=C(O)c1cc(-c2cccs2)[nH]n1,0,0.10288434,22665 -86025,CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.33833048,7627 -86058,CC1C(=O)C(C)C(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1,0,0.506187,3017 -86087,CCOC(=O)c1sc(N)c(C(=O)OC)c1C,0,0.31072664,8790 -86089,Cc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1C,0,0.23836918,13051 -86095,COc1ccc(Cn2cccc(NC(=O)Nc3ccc(F)cc3)c2=O)cc1,0,0.33294564,7848 -86113,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2)cc1,0,0.21802036,14529 -86127,COc1cc(NC(=O)Cc2ccc(F)cc2)cc(OC)c1OC,0,0.42231065,4766 -86168,O=C(Nc1cccn(Cc2ccccc2Cl)c1=O)NC1CCCCC1,0,0.18382888,17191 -86181,CCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.32167643,8336 -86191,NC1=NS(=O)(=O)NC1c1ccc(F)cc1,0,0.14176197,20375 -86195,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.58607584,1854 -86210,CCc1ccc(NC(=O)C(=O)NCCOc2ccccc2Cl)cc1,0,0.43600228,4444 -86225,CC(=O)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.17450726,17908 -86226,COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1O,0,0.66204435,1063 -86247,CCOC(=O)c1cn2ccc(C)cc2n1,0,0.20774251,15288 -86253,CCOCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.27667183,10619 -86255,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1,0,0.23492092,13287 -86257,O=c1[nH]c2ccccc2nc1/C=C/c1ccc(Cl)cc1,1,0.86758536,117 -86278,Cc1cc(C)c(NC(=O)c2cc(C(=O)O)ccc2C(=O)O)c([N+](=O)[O-])c1,0,0.15314491,19556 -86283,COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.14822958,19927 -86296,O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.4036582,5327 -86297,COC(=O)c1c[nH]c(=O)c2ccccc12,0,0.26685694,11219 -86301,COc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1,0,0.121202186,21703 -86312,COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.38776767,5825 -86321,O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1,0,0.7809361,356 -86351,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.32351643,8252 -86374,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1,0,0.21610525,14675 -86378,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(Br)cc1,0,0.6628286,1054 -86407,CCn1c(SCc2ccccc2)nnc1-c1cccnc1,0,0.17411835,17931 -86409,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccc(C)cc4)CC3=O)CC2)cc1,0,0.2633669,11426 -86412,COc1ccccc1OCCCn1cc(C=O)c2ccccc21,0,0.61492455,1512 -86413,CCCCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.09491273,22982 -86420,O=C1/C(=C/c2ccccc2Cl)N2CCC1CC2,0,0.5578985,2172 -86425,COc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.0929844,23062 -86432,CCOc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O,0,0.6627878,1055 -86444,Cc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(F)cc1,0,0.32913888,8003 -86449,O=C(Nc1ccccc1O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.36529526,6542 -86464,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.1924022,16503 -86496,Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c(O)c(Br)c3)S2)cc1,1,0.73105085,585 -86525,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCCO3)c1,0,0.13493158,20860 -86573,COc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)nc(OC)n1,0,0.21834871,14507 -86580,Nc1c(NCCc2ccccc2)c2ccccc2oc1=O,0,0.44812784,4145 -86588,O=C(CCl)Nc1nccs1,1,0.8424931,163 -86598,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O,0,0.22668228,13917 -86601,CC(=O)NCCc1nc2ccccc2n1CCOc1ccc(C)cc1,0,0.2824519,10298 -86615,Cc1nnc(C)c2c(C)n(-c3ccccc3N)c(C)c12,1,0.600582,1673 -86631,CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2O,0,0.2987778,9390 -86638,CSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.17872234,17575 -86645,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11865655,21840 -86646,O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.103582315,22636 -86650,Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21,1,0.61827993,1480 -86651,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccs1,0,0.3463437,7302 -86657,CC1(C)Cc2ccccc2C(=NCC(=O)O)N1,0,0.22956143,13702 -86688,Oc1ccc(C=NC2CCCCC2)c(O)c1,0,0.5429519,2389 -86689,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)c1ccccc1,0,0.48019427,3492 -86696,COc1ccc(C(=O)Nc2cc(C)on2)cc1[N+](=O)[O-],0,0.33362797,7814 -86746,O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.35832062,6793 -86770,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1,0,0.10812991,22408 -86786,CCOC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1,0,0.20608687,15422 -86789,CC1(C)Cc2c(sc(NC(=O)COc3ccccc3)c2C#N)C(C)(C)N1,0,0.3913237,5715 -86797,O=C(CSCc1c(Cl)cccc1Cl)NCc1ccccn1,0,0.12315374,21595 -86800,O=C(c1ccccc1F)N1CCOCC1,0,0.16685174,18514 -86831,CCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.51019454,2945 -86834,CCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.18694349,16935 -86835,COc1ccc(-c2noc(C3CCCN(C(=O)Nc4ccccc4)C3)n2)cc1,0,0.22813763,13798 -86840,N#CCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,0,0.3175554,8501 -86860,COc1cc(C2=NC(CO)(CO)CO2)cc(OC)c1OC,0,0.28083432,10368 -86869,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.44888464,4129 -86881,COc1ccc(CNC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc1,0,0.25581533,11893 -86887,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cn1,0,0.48976102,3333 -86919,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(F)cc4)ccc3n2C)CC1,0,0.32155088,8345 -86930,CCN(CC)c1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.33051404,7944 -86943,COc1cccc(NC(=O)CSc2nnc3cc(C)nc(N)n23)c1,0,0.12412571,21526 -86956,CCOC(=O)CNC(=O)/C=C/c1ccccc1Cl,0,0.24604714,12550 -86970,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,0,0.22007178,14401 -86993,COc1ccc(Cc2cnc(N)s2)cc1,0,0.24113633,12879 -87014,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)c1,0,0.17454655,17906 -87023,Nc1ccn(Cc2cccc(F)c2)n1,0,0.20993824,15146 -87026,CCOC(=O)Cc1csc(NC(=O)COc2ccc(C)cc2)n1,0,0.16527978,18620 -87045,CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.6973323,794 -87079,CC(C)OC(=O)/C(C#N)=C\c1cccnc1,0,0.23632352,13177 -87088,CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc(C#N)cc1,0,0.15713382,19237 -87095,CC(=O)Nc1ccc(N2CC(C)(C)C2=O)cc1,0,0.16139355,18918 -87113,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)cc1,0,0.17128356,18153 -87116,Cc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.38322905,5974 -87118,CCOC(=O)c1sc(Nc2nc(C)cc(OC)n2)nc1C,0,0.3221028,8317 -87121,CC(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.25130937,12175 -87136,COc1ccc(Cc2nnc(NC(=O)c3cccc(C)c3)s2)cc1,0,0.42964548,4600 -87144,Cc1cc(Cl)nc(-c2ccccc2)n1,0,0.27595845,10658 -87181,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)NCc2cccs2)cc1,0,0.16454113,18676 -87204,COc1ccccc1/C=C/C1NC(=O)NC(C)=C1C(=O)OC(C)C,0,0.43134305,4556 -87206,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cc1C,0,0.1460371,20062 -87226,Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.17328297,17987 -87265,CC(C)OC(=O)Cn1cc(C#N)c2ccccc21,0,0.23515227,13266 -87278,CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)c(C)c1,0,0.517197,2819 -87287,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)OC)c3ccccc32)CC1,0,0.12756622,21294 -87298,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.37643266,6195 -87321,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C1,0,0.39773968,5530 -87340,CC(=O)Nc1nc(C2CC2)cc(-c2ccccc2)c1C#N,0,0.57925755,1932 -87343,C=CCNC(=S)NNC(=O)c1ccco1,0,0.41791296,4906 -87353,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1,0,0.42933217,4607 -87373,CCCC/C(=N/O)c1c(C)[nH]c2ccccc12,0,0.5124296,2907 -87385,COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC,0,0.44857034,4135 -87392,CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,0,0.33988643,7565 -87395,C=CCNC(=S)N1CCOCC1,0,0.20834537,15248 -87404,CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccc(Cl)cc1,0,0.82520497,216 -87408,CCOC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.31578594,8568 -87460,CC(C)NC(=O)CC(=O)N/N=C/c1cccs1,0,0.20657831,15384 -87462,O=C(N/N=C1/SCC(=O)N1Cc1ccco1)c1ccccc1F,0,0.23736204,13112 -87463,CCc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.23176979,13536 -87478,CCc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.6486082,1180 -87484,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C,0,0.4204446,4825 -87497,O=C(N/N=C\c1ccc(Br)o1)C1COc2ccccc2O1,0,0.631008,1360 -87502,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.13242954,21005 -87504,CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1,0,0.4001721,5440 -87506,COc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.50649047,3011 -87522,CCN(CC)C(=S)NC(=O)c1cccnc1,0,0.3888515,5791 -87544,O=C(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.19281504,16464 -87549,CC1(C)CC(=O)C(C=NCCN2CCNCC2)=C(O)C1,0,0.19184712,16549 -87554,c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.3923825,5675 -87559,CC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.18880345,16788 -87562,CC(C)(C)NC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15134367,19698 -87566,Cc1nnc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)s1,0,0.10241021,22682 -87573,COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1ccc(C)s1,0,0.5191135,2796 -87580,Cc1ccc(Nc2ncnc(N)n2)cc1C,0,0.39374307,5637 -87609,O=C1C(=O)N(CC2CCCO2)C(c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccccc1,0,0.360096,6723 -87618,Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)o1,0,0.5014011,3105 -87649,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1,0,0.2272425,13875 -87674,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1,0,0.20245403,15717 -87679,OCCOCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.1302575,21128 -87687,Cc1cc(C)c(C#N)c(N2CCC(C(N)=O)CC2)n1,0,0.35298255,7011 -87699,CCCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1,0,0.17584725,17808 -87706,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,0,0.39490142,5605 -87714,COc1ccccc1Nc1nc(N)nc(CSc2nccn2C)n1,0,0.37913945,6105 -87759,COCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,0,0.175717,17820 -87798,Cc1ccccc1C(=O)NC(=S)NCc1cccnc1,0,0.24740358,12436 -87836,CCCOc1ccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1,0,0.09033186,23166 -87840,O=[N+]([O-])c1cc(Cl)ccc1N1CCOCC1,0,0.25725728,11808 -87858,Cc1ccsc1/C=N/NC(=O)C(=O)NCC(C)C,0,0.31595597,8563 -87865,Cc1c(C(=O)N2CCC(C)CC2)cccc1[N+](=O)[O-],0,0.24598783,12555 -87868,COc1ccc(CC(=O)Nc2nnc(C(C)(C)C)s2)cc1OC,0,0.34812695,7213 -87878,CCc1nc2ccccc2c(C(=O)NCc2ccccc2)c1C,0,0.6015687,1660 -87882,CC(C)(C)C(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.35853747,6779 -87885,CC(=O)c1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.16252455,18829 -87886,CN(C)C(=O)c1c2c(nc3ccccc13)CCCC2,0,0.41072974,5107 -87892,CC(NC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.5049777,3051 -87917,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1,0,0.236607,13158 -87948,COc1ccc2o/c(=N\O)c(C(=O)Nc3ccc(C)cc3)cc2c1,0,0.5518601,2259 -87971,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.21631843,14652 -87983,CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.4667829,3753 -87999,CCOC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.2165155,14640 -88004,Cc1ccccc1-n1c(O)cc(=O)[nH]c1=S,0,0.32273376,8285 -88022,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(F)c(F)cc1Cl,0,0.24016929,12929 -88023,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.1542488,19458 -88030,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.3373814,7665 -88037,Cc1nnc(SCC(=O)NNC(=O)c2ccco2)n1-c1ccccc1,0,0.07510725,23604 -88048,COc1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.30551332,9057 -88069,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCOc1ccccc1,0,0.27104524,10952 -88092,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)nc1,0,0.1954538,16255 -88096,CCCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,0,0.206868,15362 -88106,OCCNCC(O)Cn1c2ccccc2c2ccccc21,0,0.47226015,3648 -88107,CCN(CC)CC#CCC(O)(c1ccccc1)c1ccccc1,0,0.30755967,8943 -88114,O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1,0,0.10896704,22361 -88144,COc1ccc(OCC(=O)Nc2nccs2)cc1,0,0.1873896,16897 -88151,COc1ccccc1NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.31009862,8823 -88153,Cc1sc2ncn(-c3ccccc3)c(=O)c2c1C,0,0.49254286,3280 -88187,COc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.16355294,18755 -88210,COc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.08775255,23260 -88217,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.20493464,15518 -88263,O=c1oc2ccccc2c(Cl)c1CN1CCCCC1,0,0.28707883,10014 -88273,CCOC(=O)C(=O)Nc1ccccc1C(=O)OC,0,0.18607503,17006 -88297,Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)o1,0,0.46235603,3840 -88310,Cc1cccc(C)c1N1CCN(C(=O)N2CCCCC2)CC1,0,0.23075803,13603 -88312,CC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C,0,0.44616216,4186 -88313,COCC(=O)Nc1ccc2c(c1)OCO2,0,0.1143712,22102 -88330,Cc1ccc(Nc2ncnc(N)n2)cc1,0,0.37645534,6194 -88345,CCOc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1,0,0.28399503,10204 -88357,O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)C(O)c1ccccc1,0,0.4136849,5025 -88361,CC(C)C(=O)NNC(=O)CN1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.14002892,20517 -88380,c1ccc(C2=NN(c3ccccc3)CC2)cc1,1,0.37557343,6229 -88403,NC(=S)N(c1ccccc1)c1ccccc1,0,0.33845744,7624 -88405,COc1ccc(CCNC(=S)NC(=O)c2ccc(Br)cc2)cc1OC,0,0.4272374,4654 -88417,Cc1sc2nc(SCC(=O)NCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.19388936,16378 -88430,CC(=O)Nc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.4492243,4117 -88433,CC(=O)c1ccc(NC(=O)c2cnsn2)cc1,0,0.20698605,15352 -88444,C=CCNC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.195327,16268 -88463,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1F,0,0.28188413,10321 -88469,NNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1Cl,0,0.1788301,17569 -88474,COC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc21,0,0.19923404,15956 -88483,CCOC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.19596694,16219 -88497,O=C(CSc1ccc(Cl)cc1)NCc1ccco1,0,0.20665534,15375 -88498,Cc1ccc2cccc(OC(=O)/C=C\c3ccccc3)c2n1,0,0.7994178,287 -88504,NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.4221084,4772 -88512,Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(F)cc1,0,0.4851208,3407 -88525,CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)cc1,0,0.08372835,23390 -88537,COCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1191666,21806 -88559,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1,0,0.39815706,5515 -88564,Cc1cccc(NC(=O)C(=O)NCC2CCCO2)c1,0,0.16573958,18587 -88628,O=C(Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.6055109,1617 -88650,COC(=O)c1ccc(NC(=O)CCN2C(=O)CSC2=O)cc1,0,0.10014157,22777 -88651,Cc1cc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)ccc1-n1cnnn1,0,0.2262051,13953 -88660,Nc1n[nH]c(N)c1N=Nc1ccccc1,1,0.38093558,6044 -88675,CCCn1nnnc1NCc1cc(Br)ccc1OC,0,0.1742265,17927 -88698,CC(=O)N(C(C)=O)c1c(N2CCCC2)c2ccccc2oc1=O,0,0.26503873,11330 -88699,CN(C)/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.5958094,1733 -88749,Cn1cc(C=C(C#N)C#N)c2ccccc21,0,0.36731,6466 -88763,COc1ccccc1CC(=O)Nc1cccc(C)n1,0,0.2933309,9668 -88784,C=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.76323533,435 -88815,CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,0,0.23793894,13077 -88819,CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O,0,0.12631035,21378 -88831,COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.6531768,1140 -88842,CCCCCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.33337155,7826 -88844,CCOC(=O)c1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.14738075,19988 -88849,FC(F)(F)c1cc(-c2cccs2)nc2ncnn12,0,0.40998325,5138 -88851,C=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18415165,17164 -88870,CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3,0,0.21052778,15112 -88876,O=C(Cc1ccccc1)NN1C(=O)c2ccccc2C1=O,0,0.15737265,19217 -88899,COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12,0,0.33130044,7910 -88942,CC(C)OC(=O)NCCOC(=O)Nc1ccc(Cl)cc1,0,0.16520785,18625 -88952,CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1,0,0.82862145,206 -88969,CC(Oc1ccccc1)C(=O)NNC(=O)c1cccs1,0,0.1891837,16765 -88978,CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.0964148,22929 -89013,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.39059085,5747 -89015,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1OC,0,0.28222117,10305 -89016,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1N,0,0.3747474,6251 -89021,CCOc1ccc(-c2nnn(CC(=O)N3CCCC(C)C3)n2)cc1,0,0.045878734,23957 -89027,CC(C)OCCCNC(=O)Nc1cccc2ccccc12,0,0.19043277,16670 -89045,COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.28400403,10203 -89048,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.35898286,6763 -89054,CC(=O)Nc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.11811937,21872 -89072,COCCn1c(CCc2ccccc2)n[nH]c1=S,0,0.12496326,21471 -89075,O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1,0,0.19545846,16254 -89079,CCc1ccc(-n2c(C)n[nH]c2=S)cc1,0,0.15495603,19397 -89082,Cc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.13582838,20805 -89083,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.1316217,21052 -89087,COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1,0,0.27785468,10549 -89097,Cc1ccc(S(=O)(=O)CC(=O)N2CCOCC2)cc1,0,0.24498527,12612 -89105,COC(=O)COc1ccc(NC(=O)c2ccco2)cc1,0,0.18394446,17178 -89108,CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)s1,0,0.18810692,16852 -89127,CCOC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12,0,0.23991662,12941 -89129,Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1,0,0.35728374,6833 -89130,CCn1nnc(NC(=O)C(C)(c2ccccc2)c2ccccc2)n1,0,0.26720524,11195 -89135,CC(C)NC(=O)C(=O)NNC(=O)CCc1ccccc1,0,0.22726795,13870 -89147,COc1ccc(Cc2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1,0,0.08366998,23392 -89168,COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.7168699,668 -89171,Cc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.5102482,2941 -89178,Cc1ccc(NC(=O)COC(=O)c2cccnc2)c(C)c1,0,0.10074311,22752 -89179,Cc1cccc(C)c1NC(=O)COC(=O)c1cccnc1,0,0.13511087,20847 -89189,CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2,0,0.09174282,23107 -89199,O=[N+]([O-])c1ccc(Nc2ccccc2F)nc1,0,0.459116,3908 -89214,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)OC,0,0.24996099,12270 -89219,C=CCCC(=O)Nc1ccc(Br)cn1,1,0.33082232,7929 -89248,CCN(CC)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.27245387,10865 -89262,CC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1,0,0.3582992,6794 -89312,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C(C)C)cc1,0,0.20484953,15527 -89319,CCN(CC)c1ccc2c(Nc3ccccc3)c(C=O)c(=O)oc2c1,0,0.88888717,82 -89328,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.24798809,12399 -89334,CCC(=O)Nc1ccc2c(c1)ncn2C,0,0.25464478,11978 -89338,CCOc1ccc(C(=O)NCC2CCCO2)cc1OCC,0,0.19528463,16273 -89351,O=C(CC1SCCNC1=O)Nc1ccc(Cl)c(Cl)c1,0,0.23899844,12998 -89355,COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.20482515,15530 -89383,CC(=O)Nc1ccc(OCC(O)Cn2c(C(C)C)nc3ccccc32)cc1,0,0.32336786,8260 -89392,O=C(NCCc1ccccc1)C1CCN(c2ncccn2)CC1,0,0.18578698,17037 -89414,COCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.11615714,21989 -89423,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccco1,0,0.17231065,18064 -89425,Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1C,0,0.2744789,10738 -89439,CCCCCCSc1nsc(NC(=O)CCC)n1,0,0.20118792,15813 -89441,CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C,0,0.49392217,3245 -89446,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,0,0.42786568,4643 -89472,CCOC(=O)c1ccc(NNC(C)=O)c([N+](=O)[O-])c1,0,0.17663541,17744 -89520,COC(=O)c1cc2c(cc1N)OCCO2,0,0.25157613,12163 -89527,O=C1CC(c2ccccc2)CN1C(=O)c1cccnc1,0,0.15410925,19468 -89551,Cc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1,0,0.614537,1515 -89558,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C,0,0.1713367,18146 -89560,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.14839026,19914 -89576,CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.22902729,13737 -89592,CCCCCCCCNc1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.23437174,13338 -89593,CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.39150074,5711 -89607,O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(=O)N1CCCC1,0,0.4480175,4148 -89627,CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1,0,0.49504933,3228 -89659,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1,0,0.3368231,7687 -89661,CCC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1,0,0.41955996,4857 -89672,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1,0,0.17567557,17825 -89679,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCN1CCOCC1,0,0.36585158,6519 -89691,COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.71078,701 -89694,CC(C)OC(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.18928616,16756 -89699,Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.18061899,17442 -89711,CCOC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1,0,0.14152917,20391 -89714,CC1(C)COC2(OC1)C(=O)Nc1ccccc12,0,0.28306404,10259 -89719,O=C(Nc1nc2ccccc2s1)NC1CCCCC1,0,0.22095226,14325 -89725,CN(C)c1c(N)c(=O)oc2ccccc12,0,0.40057066,5421 -89730,COCCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.21743459,14567 -89731,O=C(NCCN1CCOCC1)Nc1ccc(F)cc1,0,0.18691777,16937 -89741,COc1cc(CNc2nnnn2C)ccc1OCc1c(F)cccc1Cl,0,0.33567688,7740 -89754,Cn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,0,0.3052584,9072 -89760,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1Cl,0,0.129318,21184 -89777,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)NCCO,0,0.48831603,3353 -89791,CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C,0,0.55781823,2173 -89792,O=C(Cc1cccc(Cl)c1)Nc1ccc(Br)cc1,0,0.3306351,7937 -89796,OCCCNC(=S)Nc1ccc2nccnc2c1,0,0.29150072,9761 -89837,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.37898466,6116 -89843,CCCCC(CC)c1nnc(NC(=O)c2cccs2)s1,0,0.1889187,16784 -89878,Cc1cc(N/N=C/c2ccco2)c2ccccc2n1,0,0.75343686,479 -89884,CCc1cc2cc(C)cc(C)c2nc1Cl,0,0.5454485,2360 -89908,CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1CC2,0,0.20686959,15361 -89915,CC(=O)Nc1c(NC(C)(C)C)c2ccccc2oc1=O,0,0.28702953,10017 -89916,CN(C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.08964111,23194 -89925,O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl,0,0.3585192,6781 -89927,CN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.29907754,9379 -89928,Cc1cccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.36452183,6564 -89937,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ncccn2)CC1,0,0.21617846,14665 -89962,CCC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.15010464,19799 -89968,O=C(Cc1ccccc1)NCc1ccncc1,0,0.26573068,11279 -89974,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC(C)(C)C,0,0.123752505,21547 -90002,COC(=O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.16112973,18934 -90025,CC(C)(C)OC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CCC1,0,0.16203026,18867 -90036,CCN(CC)CCNC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12,1,0.2508215,12212 -90076,COc1ccc2cc(C#N)c(Cl)nc2c1,0,0.5916624,1777 -90109,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.2072408,15334 -90121,CCN1CCN(C(=O)N2CCOCC2)CC1,0,0.1868784,16941 -90128,O=C(NCCc1ccccc1)c1ccccc1F,0,0.25008142,12263 -90154,COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.32363147,8247 -90160,Cc1nn(C(=O)CNC(=O)c2ccccc2)c(C)c1C,0,0.15166695,19674 -90178,CCc1nc2ccccc2n1CC1CC1(Cl)Cl,0,0.2361145,13189 -90181,Cc1ccc(OC(=O)c2cccnc2)cc1,0,0.24131407,12865 -90186,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C,0,0.11835521,21861 -90187,O=C(NCCCO)C(=O)NCc1ccncc1,0,0.11668425,21955 -90194,O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1Cl,0,0.15498614,19392 -90205,CCNC(=O)CCSc1nc(C)cc(C)n1,0,0.17306082,18004 -90216,COCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.11975364,21779 -90219,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccs1,0,0.19525163,16275 -90227,O=C(Nc1cccnc1)c1cc(F)c(F)cc1Cl,0,0.16933715,18308 -90255,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCOC,0,0.11506861,22068 -90266,CC(Cl)C(=O)c1c[nH]c2ccccc12,0,0.28391838,10208 -90273,CCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.18365248,17209 -90280,COCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1,1,0.8419479,166 -90322,Cc1cccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)n1,0,0.12398257,21533 -90359,COc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1,0,0.34813324,7211 -90386,CC(C)N1CN=C(Nc2nc3ccccc3o2)NC1,0,0.2640312,11392 -90425,COc1ccccc1OP(C)(=O)Nc1cccc(Br)c1,0,0.41600257,4963 -90433,CCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.24152078,12842 -90473,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.9263584,39 -90500,Clc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.36256173,6639 -90523,O=C(c1cc2ccc([N+](=O)[O-])cc2oc1=O)N1CCOCC1,0,0.34194553,7490 -90530,O=c1oc2ccccc2c(N2CCCC2)c1[N+](=O)[O-],0,0.50676394,3007 -90563,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.13914227,20569 -90584,CCC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1,0,0.14486389,20162 -90599,CC(=O)CC1=NC(C)(C)Cc2ccccc21,0,0.26640388,11246 -90609,ClC1(Cl)CC1Cn1cnc2ccccc21,0,0.22481439,14052 -90618,O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Br)c1,0,0.13885121,20583 -90632,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cccs2)C1=O,0,0.1542857,19452 -90647,CCCc1nc2ccccc2n1Cc1ccccc1OC,0,0.410432,5124 -90687,CCN(CC)c1ccc([N+](=O)[O-])c2cccnc12,0,0.72648823,612 -90689,CCn1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O,0,0.80620235,267 -90730,CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N,0,0.86137235,124 -90732,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2cccnc2)cc1,0,0.2062398,15411 -90739,Cc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.32017243,8387 -90761,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.24584249,12566 -90790,COc1ccc(CCNC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.2420754,12798 -90795,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.23365018,13406 -90805,Cc1ccc(NC(=O)Nc2cc(C)on2)cc1,0,0.28850514,9918 -90813,CC(=O)N1CCOCCOCCN(C(C)=O)CCOCC1,0,0.16126624,18922 -90826,O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1,0,0.192611,16481 -90853,COc1ccc(CCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1C,0,0.14374676,20249 -90864,N#CCc1nc(-c2cc3ccccc3oc2=O)cs1,0,0.47354954,3623 -90870,COCCCNc1c2c(nc3nnnn13)CCCC2,0,0.27731848,10580 -90893,CC(C)(C)NC(=O)CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C(C)(C)C,0,0.27944472,10453 -90905,Cc1nc([N+](=O)[O-])c(NCCO)n1Cc1ccccc1,0,0.41227,5060 -90912,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)C)c1,0,0.1532721,19549 -90925,Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl,0,0.39582297,5581 -90929,CNc1nc(SC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.47234583,3647 -90930,CC(C)CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.14149667,20396 -90931,COc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)cc1,0,0.32518262,8172 -90940,CC(=O)NNC(=S)NC(=O)c1ccccc1,0,0.40941077,5153 -90955,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC,0,0.089472495,23199 -90976,CCOC(=O)C(CC)/C(C)=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl,0,0.19795519,16076 -90992,CCOCCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.16722728,18496 -90995,Cc1ccc2nc(C)c(C(=O)O)cc2c1,0,0.2012637,15807 -90996,Cc1nn(C)cc1S(=O)(=O)N1CCCC(C(=O)O)C1,0,0.15276904,19591 -91004,CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1,0,0.3840802,5940 -91007,CC1(C)C2CCC1(C(=O)O)c1nc3ccccc3nc12,0,0.20074391,15848 -91033,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C,0,0.21471412,14785 -91057,CCn1nnc2c(=O)oc3ccccc3c21,0,0.15066904,19753 -91086,CCc1c(C)nc(N)nc1Cl,0,0.37328053,6303 -91087,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.35111195,7079 -91092,CC(C)(CO)NC12CC3CC(CC(C3)C1)C2,0,0.30378702,9148 -91106,Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1C,0,0.30199,9234 -91110,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)c1C)NC(=O)CO2,0,0.44407445,4247 -91112,O=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)cc1,0,0.3483783,7198 -91116,COc1ccccc1/C=C/C=N/NC(=O)c1ccccn1,0,0.6311762,1357 -91127,COC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC,0,0.45432323,4006 -91136,COc1ccc(CCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.22012578,14399 -91145,COC(=O)c1cc(C(=O)N2CCOCC2)cc([N+](=O)[O-])c1,0,0.21351406,14886 -91150,CCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.22492504,14043 -91157,Cc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.29409286,9626 -91164,CNc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0,0.29464602,9594 -91186,CCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.2333255,13431 -91208,CC(C)(C)OC(=O)N/N=C/c1ccc(Br)cc1,0,0.49810925,3166 -91210,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccccc1Cl,0,0.15452477,19433 -91222,CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,0,0.116897196,21947 -91241,COc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.1250546,21464 -91251,CCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1,0,0.27936545,10456 -91268,O=C(NCCCCc1ccccc1)c1ccccc1Cl,0,0.2519891,12129 -91273,CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2Cl)cc1,0,0.62813646,1392 -91276,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)N1CCC(C)CC1C,0,0.14495403,20157 -91283,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.30557328,9053 -91297,CC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.19107172,16615 -91301,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccco1,0,0.34508684,7346 -91306,O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccc2o1,0,0.41191745,5071 -91311,COc1ccc(CC2SC(=Nc3ccc(F)cc3)NC2=O)cc1,0,0.47252688,3641 -91315,CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C,1,0.41643828,4951 -91316,C#CCCCCCCCCC(=O)NCCCC,0,0.20426933,15576 -91319,CC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1,0,0.30338633,9169 -91320,COc1ccccc1OP(C)(=O)Nc1ccccc1Br,0,0.38263983,5994 -91338,COc1ccc(CCn2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC,0,0.2585486,11718 -91343,CN(C)C(=O)CCSc1nnc(-c2ccco2)o1,0,0.08502803,23351 -91346,CN(C)C(=O)CCSc1nnc(-c2ccncc2)o1,0,0.06519119,23791 -91350,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.21997008,14406 -91364,S=c1[nH]nc(COc2ccccc2)n1-c1ccccc1,0,0.23176947,13537 -91368,CCNc1nc(SCC(=O)OC)nc(N(C)C)n1,0,0.14596331,20069 -91387,O=C(Nc1cccc(Cl)c1)NC1CC2CCC(C1)N2Cc1ccco1,0,0.21654043,14636 -91393,CCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.32531884,8166 -91415,CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1,0,0.53574204,2498 -91420,O=C(c1ccc(Br)cc1)N(c1ccccn1)C1CCCCC1,0,0.17879362,17571 -91432,COc1ccccc1-n1c(N)cc(=O)nc1SCC(=O)Nc1cc(C)on1,0,0.2861043,10067 -91443,O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])cc1,0,0.28413105,10201 -91456,O=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.67024785,989 -91460,C/C(=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1,0,0.9242864,42 -91462,O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1,0,0.4576008,3938 -91464,COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1,0,0.59253055,1767 -91470,COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.26940715,11065 -91509,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3c2=O)cc1,0,0.21246994,14970 -91513,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)cc1,0,0.3552325,6914 -91537,CN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.28873235,9908 -91556,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccc(F)cc1,0,0.24249695,12768 -91568,COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.68838966,859 -91572,Cc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2ccco2)cc1C,0,0.20632987,15403 -91604,O=C(COc1ccc(Cl)cc1Cl)N/N=C/C(O)C(O)C(O)C(O)CO,0,0.5037534,3066 -91621,Cc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.09162029,23108 -91640,CC(C)OCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.4614604,3859 -91649,Cc1nn(CCCC(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.15440495,19445 -91651,COC(=O)c1cn(NC(=O)Cc2ccccc2Br)c(=O)c2ccccc12,0,0.22662246,13920 -91655,CSc1cccc(NC(=S)NCCCN2CCN(c3ccc(F)cc3)CC2)c1,0,0.28939933,9867 -91660,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.2720081,10894 -91682,Cc1cccc(NC2=C(Cl)C(=O)OC2OC(C)C)c1,0,0.24209084,12796 -91702,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)c(OC)c1,0,0.16826813,18399 -91708,O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl,0,0.3692166,6418 -91737,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccnc2)cc1C,0,0.1242279,21516 -91745,CC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1,0,0.12644237,21368 -91764,CC(C)(C)OC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.2630378,11448 -91766,CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.57892096,1937 -91799,CC(=O)Cc1nsc(Nc2cccc(C)c2)n1,0,0.31402403,8643 -91803,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(C)c(Cl)c2)CC1,0,0.26378432,11400 -91828,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)CC)c21,0,0.16463073,18668 -91845,CCOCCCNC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(OC)cc1,0,0.22090073,14328 -91849,CCC(C)NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.21913294,14457 -91851,COc1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.34461677,7362 -91865,CCC(C)NC(=O)Cn1c(=O)sc2ccccc21,0,0.14791903,19953 -91885,COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1cccc(F)c1,0,0.47046915,3682 -91917,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2cccs2)cc1,0,0.116661325,21958 -91932,Cc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2ccco2)cc1,0,0.1912913,16599 -91954,CC(=O)c1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,0,0.102384984,22684 -91983,Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(CCO)CC2)c1C,0,0.38851485,5799 -91993,CCCN(CCC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.22853827,13767 -91996,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc(F)cc1,0,0.15591049,19318 -92002,CC1CN(c2cc([N+](=O)[O-])ccc2Cl)CC(C)N1,0,0.25212115,12123 -92006,O=C(CCc1ccccc1)NCc1ccccc1,0,0.2611186,11560 -92007,O=C(N/N=C/c1cccs1)c1cncc(Br)c1,0,0.57083863,2028 -92012,Cc1ccccc1C(=O)NNC(=O)/C=C/c1ccccc1,0,0.45008776,4100 -92020,Cc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)cc1C,0,0.57451797,1988 -92022,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1ccco1,0,0.278516,10504 -92034,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.21049881,15116 -92035,CCN(CC)C(=O)CCCC(=O)N(CC)CC,0,0.19213493,16519 -92047,CCN(CC)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.43784735,4399 -92054,C=CCN=C1CCCc2c1[nH]c1ccc(C)cc21,0,0.5855635,1860 -92060,COc1ccc(CNC(=O)c2coc(=O)c3ccccc23)cc1,0,0.38472384,5916 -92061,CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1,0,0.4987105,3158 -92072,CN1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1,0,0.4038086,5314 -92078,Cc1nn(CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1[N+](=O)[O-],0,0.20813388,15265 -92080,Nc1c(-c2ccccc2)cnc2cc(-c3ccccc3)nn12,0,0.6195619,1476 -92083,CCN1/C(=C\C=C(C(C)=O)C(C)=O)Sc2ccccc21,0,0.34202763,7486 -92109,O=C(Nc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.40594995,5251 -92110,COc1ccccc1-n1c(CNC(=O)c2cccc([N+](=O)[O-])c2C)n[nH]c1=S,0,0.27253687,10861 -92147,COc1cc(NC(=O)C(=O)NCCN2CCNCC2)c(OC)cc1Cl,0,0.22820714,13788 -92151,CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccccc1,0,0.30565056,9048 -92170,COC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1,0,0.41103494,5097 -92183,CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.27801767,10534 -92194,CCc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.21239628,14978 -92206,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.17448957,17909 -92215,O=C1CSC(c2ccccc2Cl)N1,0,0.24649861,12514 -92248,Cc1ccc2ccc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.2506465,12226 -92268,CCOC(=O)C1C(CC)NC(=S)NC1(C)O,0,0.31975994,8405 -92270,CN(C)CCCNC1=CC(=O)CC(c2ccccc2)C1,0,0.4716252,3666 -92323,COc1ccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.8547643,134 -92327,Cn1ccc(=S)c2ccccc21,0,0.2202486,14389 -92367,Cc1cc(NC(=O)CSc2nncn2N)no1,0,0.10384461,22622 -92378,CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.19957812,15931 -92406,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(=O)N=C2S1,0,0.3918589,5696 -92416,COc1ccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CCC3)cc1,0,0.61907935,1477 -92441,CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1,0,0.7468089,507 -92446,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1OC,0,0.67442095,965 -92447,COc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1,0,0.37656698,6185 -92463,COc1cccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1,0,0.6178501,1485 -92464,Clc1nssc1=Nc1ccccc1,0,0.29909998,9378 -92496,Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1,0,0.2500684,12265 -92499,O=C(N/N=C\c1ccc(F)cc1)c1ccc(F)cc1,0,0.60964197,1572 -92520,Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1C,0,0.60747975,1597 -92550,O=[N+]([O-])c1ccc2[nH]ncc2c1,0,0.37926766,6101 -92594,O=[N+]([O-])c1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.5975485,1710 -92628,COc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OC,0,0.24806635,12394 -92632,Cc1cc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1,0,0.31907326,8438 -92634,CN(CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12)Cc1ccccc1,0,0.27849776,10506 -92641,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1,0,0.43151224,4552 -92643,CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.22004338,14402 -92644,Nc1nc(=S)n(-c2ccccc2)[nH]1,0,0.28115347,10352 -92651,CN(C)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.104773864,22581 -92681,Cc1cccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.26198974,11514 -92694,Cc1cc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c2ccccc2n1,0,0.19856472,16013 -92708,CC1=C(C(=O)NC(C)c2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.21260515,14953 -92712,Cc1nnsc1C(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.48564634,3401 -92725,S=C(Nc1ccccc1Cl)N(Cc1cccnc1)Cc1ccco1,0,0.24536927,12593 -92726,CCN(CC)CCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.09501941,22978 -92729,COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC1CCC(C)CC1,0,0.12789552,21270 -92730,O=C(NCCCN1CCOCC1)c1ccc(CSCc2cccc(Cl)c2)o1,0,0.2628003,11462 -92736,CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.23012741,13658 -92741,CC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-],0,0.33058703,7938 -92749,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2CC)cc1,0,0.15330775,19545 -92758,CCCCC(=NCCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.87809646,98 -92772,CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC,0,0.32875103,8024 -92787,COc1ccc(NC(=S)N2CCCN(Cc3cccc(Cl)c3)C2)cc1,0,0.29981935,9345 -92804,COc1cc(Cl)ccc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.07172178,23675 -92815,COc1cc(OC)cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1,0,0.72341126,631 -92818,CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.42911747,4611 -92842,COc1ccc(Br)cc1/C=N/NC(=O)c1ccco1,0,0.5998468,1685 -92859,CC(/C=N/N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1,0,0.33823302,7632 -92874,Cc1ccc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cn1,0,0.7120437,696 -92880,COc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1,0,0.15274793,19592 -92882,COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2OC)cc1,0,0.5872372,1832 -92893,COc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.13154629,21059 -92898,Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)o1,0,0.620162,1469 -92913,C/C(=N/NC(=O)CNC(=O)c1cccc(F)c1)c1ccc2c(c1)CCCC2,0,0.27983746,10437 -92921,CCOc1ccc(/C=N/n2c(C)nnc2C)cc1OC,0,0.19379322,16386 -92943,Cc1cc(C(=O)Nn2cnc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.3195216,8415 -92950,COc1ccc(-n2cc(-c3ccccc3)c3c(N4CC(C)OC(C)C4)ncnc32)cc1,0,0.4476045,4160 -92953,Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1,0,0.30566147,9047 -92956,Cn1cccc1CC(=O)N/N=C\c1ccccc1,0,0.4005602,5422 -92962,Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1,0,0.6507713,1157 -92980,COC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C=O,0,0.5520897,2256 -93016,Cc1nn(C)c(C)c1CNC(=O)Nc1ccc(Cl)cc1,0,0.23164207,13551 -93021,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.20225498,15731 -93030,Cc1ccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1C,0,0.30532664,9065 -93043,CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1,0,0.6237103,1440 -93055,Cc1ccc(NCC(=O)N/N=C/c2cccc(Br)c2)cc1,0,0.49303815,3273 -93057,N#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1,1,0.78940535,326 -93058,Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1,0,0.6112156,1557 -93061,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccc(F)cc1,0,0.3090563,8869 -93072,CCc1nnc(SCC(=O)Nc2ccccc2Cl)nc1CC,0,0.33611023,7717 -93092,CN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1cccnc1,0,0.30628783,9009 -93095,COc1cc(Nc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC,0,0.77718264,374 -93113,CCCC(=O)c1c(NCCO)cc(C)oc1=O,0,0.22991695,13674 -93142,CC(=O)c1ccc(Cc2ccccc2)cc1,0,0.2114197,15044 -93156,CCN(CC)CCn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.27276435,10846 -93160,Cc1ccc(N)c(C(=O)c2ccc(Br)cc2)c1,0,0.5371731,2475 -93174,COc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1,0,0.11377801,22129 -93181,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(SC)c2)CC1,0,0.14594556,20072 -93203,COc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1,0,0.110331886,22291 -93218,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(OCC)c(OCC)cc4c3=O)cc2)CC1,0,0.26892477,11097 -93227,CC(=O)N1CN(C(C)=O)CN(C(C)=O)C1,0,0.21286117,14928 -93242,Cc1ccc(CSCC(=O)NCc2ccc(F)cc2)cc1,0,0.17866713,17580 -93246,O=C(CCSCc1cccc(Cl)c1)NCc1cccs1,0,0.15371084,19507 -93262,O=C(CCSCc1ccccc1Cl)NCc1cccs1,0,0.122053295,21645 -93265,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1,0,0.51984596,2780 -93268,CCc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,0,0.28097725,10362 -93270,Cc1ccc(Cl)cc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,0,0.40229496,5370 -93271,CC(c1cccs1)N(Cc1ccco1)C(=S)Nc1ccc(F)c(Cl)c1,0,0.32104418,8361 -93296,CC(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1,0,0.7392356,543 -93298,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(OC)c2)CC1,0,0.14736424,19991 -93300,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1,0,0.3014269,9258 -93304,Cc1cccc2cn[nH]c12,0,0.26451066,11361 -93308,COc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.26022065,11621 -93319,COCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.31305423,8684 -93321,CC(C)c1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.3852224,5898 -93353,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3cccc(C)c3)n2O)cc1,0,0.46473488,3789 -93357,Cc1cccc(CSCc2ccc(C(=O)NC3CCCC3)o2)c1,0,0.18669155,16958 -93374,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1OC,0,0.1945724,16320 -93403,O=C(CSc1c2c(nc3ccccc13)CCCC2)NCc1ccco1,0,0.44562986,4203 -93436,Cc1ccccc1C1N(c2nccs2)C(=O)C2CCCN21,0,0.2304061,13631 -93440,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.15590607,19320 -93458,COc1ccccc1CNC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.20987475,15150 -93460,CN(Cc1ccccc1)C(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.2148204,14775 -93461,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1,0,0.45029002,4094 -93483,Cc1ccccc1NC(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21,0,0.23188372,13529 -93486,CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OC(C)C)cc1,0,0.22748259,13857 -93488,CCCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.26758412,11172 -93499,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccs3)oc2C)cc1,0,0.08217905,23437 -93504,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.3284404,8038 -93505,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1,0,0.17655839,17752 -93506,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2,0,0.10620016,22512 -93541,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)c1,0,0.62640077,1409 -93547,Cc1cccc(NC(=S)NCc2ccco2)n1,0,0.3535415,6995 -93558,O=[N+]([O-])c1cc2c(cc1/C=N/n1cnnc1)OCO2,0,0.3194159,8419 -93569,CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(OC(C)C)cc3)c2C1=O,0,0.27216074,10881 -93588,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1Cl,0,0.3266206,8113 -93592,O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccc(F)cc1,0,0.28542095,10102 -93594,CCOC(=O)C1CCN(c2ccc(Cl)nn2)CC1,0,0.14317836,20294 -93596,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1,0,0.1733015,17984 -93644,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1cc(F)ccc1F,0,0.3284534,8037 -93657,COc1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1,0,0.55258065,2250 -93691,O=C(O)/C=C/C(=O)NC1CC1,0,0.24698783,12474 -93699,CCOC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1,0,0.09224913,23089 -93702,CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(CC)c2)c1C(=O)OCC,0,0.17493553,17884 -93704,O=C(NCc1ccccc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1,0,0.27413496,10763 -93714,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1OC,0,0.24469207,12642 -93734,CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1,0,0.4262155,4679 -93772,Cc1cc(C)cc(NC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.21494515,14768 -93780,CC(=O)Nc1ccc(NC(=O)C(C)n2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.46242705,3839 -93786,O=C(O)CC(NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.09568302,22952 -93793,Cc1cc(=O)n2[nH]c(C)cc2n1,0,0.3078591,8935 -93810,CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.10052931,22760 -93813,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,0,0.6008833,1665 -93848,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12,0,0.2747865,10722 -93852,COc1cc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc(OC)c1OC,0,0.4315649,4550 -93876,CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CC1,0,0.27074075,10966 -93883,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1C,0,0.63361925,1337 -93888,CC(C)CCNC(=O)c1csc2c1CCCCC2,0,0.21946773,14436 -93903,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccs1,0,0.24350907,12709 -93931,O=C(Nc1ccc(F)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.2814387,10341 -93942,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.45123604,4076 -93943,COc1ccc(C(CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC,0,0.37054256,6374 -93949,NNC(=O)CCC(=O)Nc1ccccc1,0,0.1404506,20488 -93966,COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1,0,0.10613733,22517 -93973,CC(NC(=O)C(Cc1ccccc1)n1cccc1)c1ccccc1,0,0.20972593,15159 -93974,COC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.070923425,23691 -93978,COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(OC)c1,0,0.29876015,9391 -93989,Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2)cc1,0,0.2844647,10178 -94045,Cc1c(NC(=O)CCSCCc2ccccn2)cccc1[N+](=O)[O-],0,0.19534059,16266 -94052,CN(Cc1ccco1)C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.29261747,9707 -94060,CCCCN(CCCC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.19053958,16658 -94074,COc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1OC,0,0.6854107,887 -94075,Cc1nc([N+](=O)[O-])c(C(=O)O)n1C,0,0.22457603,14077 -94076,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC,0,0.124763355,21482 -94103,Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCC2CCCO2)cc1,0,0.12061115,21733 -94118,CCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.278601,10499 -94130,CCN(C1=NS(=O)(=O)c2ccccc21)N(CC)S(=O)(=O)c1ccc(C)cc1,0,0.4491607,4121 -94172,Cc1ccc(CNC(=O)CNC(=S)N(Cc2ccccc2)Cc2cccnc2)cc1,0,0.25481418,11957 -94174,Cc1ccc(CNC(=O)CSCc2cccc(F)c2)cc1,0,0.1367793,20731 -94177,O=C(c1cccs1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.20652033,15387 -94179,CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.14097944,20444 -94188,Cc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1C,0,0.43876007,4377 -94200,COC(=O)c1cc2occc2n1Cc1cccc(C)c1,0,0.34003544,7558 -94217,Cc1ccccc1Cn1cnc2c(oc3ccccc32)c1=O,0,0.27034843,10994 -94219,C=CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.31428033,8633 -94222,Cc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1,0,0.29842833,9404 -94243,Cc1ccc(-n2nnnc2-c2cccc(C)c2)cc1,0,0.6746752,964 -94247,O=S(=O)(NCCc1ccccc1)c1cccc2cccnc12,0,0.3272076,8094 -94269,CC(C)c1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.2462592,12530 -94281,COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1,1,0.1820884,17344 -94283,COc1ccc(N(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.44422275,4244 -94284,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.29683074,9480 -94301,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1,0,0.21276118,14937 -94311,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1,0,0.55274343,2245 -94330,CC(C)CNS(=O)(=O)c1ccc(CC(C)C)cc1,0,0.24439004,12658 -94334,Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1,0,0.15149966,19683 -94335,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC,0,0.15285204,19586 -94356,Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21,0,0.2331503,13447 -94371,CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)n[nH]c1-c1cccc(OC)c1,0,0.5297451,2587 -94395,CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1,0,0.19276579,16471 -94397,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2F)oc1C,0,0.4036236,5329 -94440,CCOc1ccc(-c2cc(CCCC(=O)NCCC(C)C)no2)cc1,0,0.15578632,19328 -94474,O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)NCC1CCCO1,0,0.08675638,23290 -94476,O=C(NCCc1ccc(Cl)cc1)c1cc2ccccn2n1,0,0.32483217,8192 -94477,COc1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.35714343,6839 -94478,COc1cc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc(OC)c1OC,0,0.16023163,18990 -94528,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccc(Cl)c(Cl)c2)cc1,0,0.23573327,13223 -94538,Cn1c(C(=O)O)c(C=O)c2ccccc21,0,0.42906904,4614 -94564,O=c1c2cn[nH]c2nc(SCc2c(F)cccc2F)n1-c1ccc(Cl)cc1,0,0.36519006,6547 -94572,COc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1O,0,0.41802832,4902 -94577,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.23858868,13033 -94586,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1OC,0,0.28355667,10226 -94588,COc1ccc(CCNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1OC,0,0.14809527,19942 -94595,O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2,0,0.22338122,14170 -94656,CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-],0,0.58834016,1815 -94660,COC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)OC,0,0.57113594,2025 -94695,CNc1nc(SC)nc(N(C)C#N)n1,0,0.2975812,9443 -94716,Cc1ccc(CNC(=O)CSCc2ccccc2F)cc1,0,0.1829873,17266 -94718,COc1ccc(CNC(=O)CCSCc2ccccc2C)cc1,0,0.18268272,17295 -94720,O=C(O)CCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.15112132,19713 -94723,O=C(O)CCCCCN=Cc1c(O)c2ccccc2oc1=O,0,0.23249733,13483 -94727,CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(C(=O)O)c1,0,0.08642215,23304 -94752,CN(C)c1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.13922934,20561 -94757,CC1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1,0,0.4671513,3744 -94770,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C,0,0.1244377,21502 -94771,CC1CCCN(c2ccc([N+](=O)[O-])s2)C1,0,0.6932,827 -94785,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.1356156,20815 -94793,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1OC,0,0.07088708,23693 -94814,CCCCN(C)CCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3C)cc12,0,0.14557679,20106 -94817,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(C)c1,0,0.14412826,20221 -94819,COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC,0,0.42029727,4833 -94822,COCCN(CCOC)C(=O)c1ccc(SCc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.23464155,13315 -94851,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1,0,0.17094146,18182 -94858,CN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C,0,0.35361877,6991 -94879,Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c(C)c1,0,0.5250393,2682 -94885,CCN(CC)C(=O)Cn1cc(SCC(=O)NC)c2ccccc21,0,0.13137709,21067 -94900,COc1ccc(CNC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.110443376,22285 -94917,COC(CNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12)OC,0,0.23123923,13574 -94923,CC(C)(C)N1CSC(=S)N(Cc2ccccc2)C1,0,0.43381727,4489 -94978,Cc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1F,0,0.47750297,3540 -95017,CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.24950115,12299 -95028,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OC)c(OC)c2)c1N,0,0.25636306,11861 -95032,Cc1ccccc1C(=O)NNc1ncnc2c1cnn2C,0,0.4623464,3842 -95049,Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccccc1F,0,0.3364346,7702 -95054,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.20217621,15739 -95062,CCOCCCNC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.46101373,3868 -95068,CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1,0,0.46089256,3871 -95070,Cc1ccc(N/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.43425354,4482 -95076,COc1ccc(NC(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)c(OC)c1,0,0.12530586,21444 -95083,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.29842612,9405 -95096,Cc1nc(SCCOc2ccccc2F)[nH]c(=O)c1Cc1ccccc1,0,0.25291967,12078 -95104,COCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)CC1,0,0.4995498,3139 -95125,CCS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.24633044,12522 -95167,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl,0,0.19588383,16226 -95178,CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.18696998,16929 -95181,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.20815289,15263 -95189,CCOc1ccc(NC(=O)c2c[nH]n3c(=O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1,0,0.31722018,8520 -95192,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,0,0.12162254,21677 -95232,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.1870363,16926 -95252,CCC(C)NC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.10266618,22675 -95260,CCOC(=O)c1cnc2nc(C)nn2c1N,0,0.31660557,8543 -95261,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1,0,0.24102542,12887 -95284,COc1ccc(N(C)C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)c(OC)c1,0,0.66441727,1048 -95288,Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1,0,0.4348088,4471 -95301,CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.3255414,8156 -95304,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccc(O)cc1,0,0.30021676,9319 -95312,COc1ccccc1/C=N\Nc1cn[nH]c(=O)c1Cl,0,0.65473443,1122 -95314,CSc1nnc(-c2cccc(NC(=S)NN)c2)o1,0,0.24858753,12366 -95329,Cc1ccc(NC(=O)c2cccc(C(=O)OC(C)C)n2)c(Br)c1,0,0.198322,16039 -95331,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1C,0,0.07346633,23647 -95368,CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.069879256,23716 -95373,CN(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.25851405,11721 -95377,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cc(Br)ccc1O,1,0.8352768,189 -95399,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.1675366,18470 -95402,COc1ccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)cc1,0,0.29343352,9664 -95439,CC(C)CCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.12146365,21686 -95448,CCOc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1,0,0.8320242,197 -95468,CN1CCC(=NNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1,0,0.18386708,17188 -95469,CS(=O)(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.18703653,16925 -95482,COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1O,1,0.8362593,185 -95484,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.23196247,13524 -95493,CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(O)cc1,0,0.4137803,5021 -95500,CC(C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1,0,0.21496515,14764 -95510,COc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.1364249,20763 -95515,CCc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.3002793,9316 -95522,COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1OC,0,0.19595821,16220 -95534,COc1ccc(OC)c(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1,0,0.36385137,6584 -95537,CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.3265145,8117 -95547,Cc1[nH]c(=O)[nH]c(=O)c1N(C)C,0,0.20580135,15444 -95560,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2Cl)cc1OC,0,0.3871667,5848 -95564,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(C)ccc2C)cc1,0,0.28015208,10412 -95582,Cc1ccccc1Cn1c(O)c(N=NC(=S)Nc2ccccc2F)c2ccccc21,0,0.55201465,2258 -95608,COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(F)c3)c2cc1OC,1,0.65778154,1098 -95625,Cc1c(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cccc1[N+](=O)[O-],0,0.14973769,19827 -95628,O=C(NCCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl,0,0.3651399,6549 -95638,O=C(O)c1ccccc1C(=O)NCCc1ccc(Cl)cc1,0,0.13069434,21109 -95675,Cc1cccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.20531563,15484 -95691,CCOC(=O)Cn1c(=NC(=O)CC)sc2c(C)cc(C)cc21,0,0.2620977,11504 -95717,CNC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2,0,0.14473742,20171 -95744,CCOC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.15723926,19230 -95756,Cn1cccc1CNC(=S)Nc1ccccc1F,0,0.2240434,14113 -95773,Cc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c(=O)n1C,0,0.13440454,20887 -95791,NC(=O)CSc1cn(Cc2ccccc2)c2ccccc12,0,0.2665712,11234 -95799,CCOCC(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,0,0.6081671,1588 -95818,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,0,0.34961548,7143 -95827,Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1cccs1,0,0.7261926,613 -95833,COc1ccccc1-n1c(C)nc2cc(C(=O)NCCN3CCOCC3)ccc21,1,0.448731,4131 -95838,COC(=O)c1c[nH]n2c(=O)c(C(C)C)c(C)nc12,0,0.21736717,14575 -95867,O=C(O)c1cccnc1SCc1cccc(Cl)c1,0,0.09740595,22888 -95868,CCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1C(N)=O,0,0.37164614,6343 -95877,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1cccc(F)c1,0,0.54951155,2294 -95880,COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(c1=O)SC(C)C2,0,0.1659602,18571 -95882,O=C(O)c1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1,0,0.15550971,19350 -95889,Cc1cc(C)cc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.4012965,5393 -95916,O=S(=O)(NCCn1ccc2ccccc21)c1ccc(F)cc1,0,0.3223997,8306 -95927,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCn3ccnc3)c3cccnc3)CC2)cc1,0,0.20653786,15385 -95929,CCOc1ncccc1C(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.6061867,1610 -95931,CCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1,0,0.24405546,12683 -95936,O=C(NCCc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.16487283,18656 -96028,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1,0,0.11051446,22281 -96040,COc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)c(OC)c1,0,0.100236945,22775 -96047,c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,0,0.3644575,6567 -96059,O=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,0,0.35583293,6889 -96075,CCOc1ccccc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.3823295,6003 -96108,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1,0,0.12822115,21255 -96111,O=C(CSc1ccc(-c2ccco2)nn1)NCCc1ccccc1,0,0.17868489,17578 -96116,Fc1cccc(Cl)c1CSc1ccc(-c2ccco2)nn1,0,0.2262966,13943 -96122,CCOc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1,0,0.32723123,8091 -96127,O=C(NCCc1nnc2ccc(NCc3ccc(F)cc3)nn12)c1ccccc1,0,0.22652273,13930 -96138,CCc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.21256894,14960 -96140,Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.19523692,16277 -96142,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.3606131,6700 -96146,Cc1cccc(C)c1NC(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.44305974,4269 -96186,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2cccs2)c2ccccc21,0,0.2804161,10394 -96203,O=C(O)c1cccnc1Br,0,0.10912726,22353 -96210,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc21,0,0.13842034,20612 -96211,Cc1cc(O)cc(=O)n1C,0,0.23598593,13200 -96213,COc1ccccc1CNC(=O)CSc1ccc(-c2ccccn2)nn1,0,0.23179702,13534 -96217,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.10671295,22488 -96226,Cc1nnc2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn12,0,0.19118287,16605 -96233,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccco1,0,0.183984,17174 -96240,C=CCSc1nc(=O)n2ccc(C)cc2n1,0,0.35825995,6797 -96247,Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1,0,0.65778387,1097 -96261,Cc1cccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,0,0.14298385,20303 -96274,c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.21985377,14413 -96292,CC(C)(CO)NCC(O)Cn1cc(C=O)c2ccccc21,0,0.3814051,6028 -96300,Brc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.489233,3341 -96312,O=C(O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S,0,0.5003771,3124 -96346,COc1cc(/C=C\C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.29397574,9634 -96367,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1ccccn1,0,0.2800942,10418 -96378,c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.2698174,11034 -96384,CCN(CC)C(=S)Nc1ccc(OC(F)F)cc1,0,0.33695787,7683 -96391,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.7469477,504 -96421,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.26738814,11185 -96422,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.20046617,15873 -96442,Cc1cccc(NC(=O)NC(=O)c2ccccc2)n1,0,0.28599343,10072 -96450,CCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.28770527,9977 -96460,CC1CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)CC(C)O1,1,0.8535655,138 -96472,O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccco1,0,0.2545382,11985 -96491,O=C(Nc1nnc(-c2ccco2)o1)c1cccc(Cl)c1,0,0.44854093,4137 -96503,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.30393878,9137 -96514,Cc1ccccc1NC(=S)NNC(=O)c1ccncc1,0,0.2806357,10379 -96523,CCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)ns1,0,0.08144676,23453 -96524,COc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1,0,0.118370116,21859 -96527,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.22878084,13751 -96530,CCSc1nnc(NC(=O)CC(C)C)s1,0,0.15874255,19100 -96536,COc1ccccc1C(=O)NCc1n[nH]c(=S)n1Cc1ccccc1,0,0.20690362,15358 -96544,CCOc1ccc(-c2ccc(SC)nn2)cc1,0,0.27349123,10798 -96576,CN1C(=O)C2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)C2C1=O,0,0.4363753,4430 -96608,O=C(CSc1ccc(-c2ccccc2)nn1)NCC1CCCO1,0,0.10825822,22400 -96638,CCOC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,0,0.28038952,10397 -96642,O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1,0,0.17983252,17489 -96653,C=CCNC(=S)NCc1ccccc1,0,0.4986893,3159 -96662,Cc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.28959483,9860 -96680,CC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.08493354,23354 -96686,COc1ccc(NC(=O)C(Br)C(C)C)cc1,0,0.24793963,12404 -96689,Cn1c(=NC(=O)c2ccco2)sc2ccccc21,0,0.3710338,6363 -96696,COc1ccccc1-c1ccc(SCc2cccc(C)c2)nn1,0,0.31788775,8488 -96699,CCc1nnc(NC(=O)CSc2ccc(-c3ccccc3OC)nn2)s1,0,0.27481887,10720 -96702,COc1cccc(-c2ccc(SCc3ccccn3)nn2)c1,0,0.19319156,16435 -96706,CC(C)NC(=O)COc1cccc2ccccc12,0,0.24490239,12619 -96709,Fc1cccc(Cl)c1CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.25783685,11777 -96729,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCn3ccnc3)c3ccco3)CC2)cc1,0,0.19388466,16380 -96751,COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1,0,0.07309273,23653 -96763,Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.2131482,14911 -96768,FC(F)Oc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.26638016,11248 -96799,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.25169656,12147 -96838,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cc(OC)c1OC,0,0.22041318,14378 -96840,CCOc1ccc(CC(=O)N2CCN=C2SC)cc1,0,0.25359538,12045 -96849,c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.20129688,15804 -96856,CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.20544836,15477 -96861,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccc(F)cc1F,0,0.077655606,23555 -96863,Cc1cc(C)nc(SCCn2c(N3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.117308356,21925 -96867,O=C(CN1CCOCC1)N/N=C/c1ccccc1,0,0.34284383,7443 -96873,COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1,0,0.3181448,8479 -96875,O=C(Cc1cccs1)N1CCN=C1SCc1ccc(Br)cc1,0,0.25224346,12117 -96888,Cc1ccc(N/C(=N/P(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1,0,0.19795442,16077 -96890,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.2804761,10389 -96894,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.2763416,10637 -96913,COc1ccc(N(C(=O)Cc2cccs2)C2C=CS(=O)(=O)C2)cc1,0,0.18011902,17472 -96914,CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC,0,0.4778023,3532 -96923,Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1C,0,0.2859229,10076 -96937,CCOc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.27626967,10644 -96943,O=C(C1CCCO1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.15890545,19089 -96965,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.1884774,16821 -96975,CCSc1ccc(-c2ccc(C)cc2)nn1,0,0.2421443,12790 -96981,Cc1ccc(C)c(-n2ccnc2SCC(N)=O)c1,0,0.17243978,18049 -97042,CCn1c(SCC(=O)OC)nnc1-c1c[nH]c2ccccc12,0,0.11096495,22261 -97048,O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)CC3c3ccc(F)cc3)SC2=N1,0,0.41160643,5082 -97053,COc1ccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC,0,0.4038361,5313 -97072,Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2n1C,0,0.1264817,21363 -97074,Cc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,0,0.13821611,20629 -97089,COc1cccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)c1OC,0,0.49143335,3300 -97122,CCC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.32940447,7991 -97146,COc1cccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.4698814,3693 -97171,COc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.47402102,3616 -97188,CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl,0,0.40570602,5261 -97191,CN(C)c1nnnn1Cc1ccc(Cl)cc1Cl,0,0.21494047,14769 -97198,COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1,1,0.37375236,6282 -97204,CC1CN(c2nc3ccccc3cc2-c2ccccc2)CC(C)O1,0,0.57446736,1991 -97215,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O,0,0.32114944,8357 -97242,CSc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)CC(=O)N2,0,0.26645845,11242 -97249,CC1(C)CN(c2ccc(CC#N)cc2)C1=O,0,0.17097837,18181 -97250,CNC(=O)c1c(C)noc1C,0,0.2616938,11531 -97258,CCOC(=O)CSc1cc(CS(C)(=O)=O)nc(-c2ccccn2)n1,0,0.26516938,11321 -97275,O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,0,0.35949206,6748 -97305,CN(C)c1nnnn1Cc1ccccc1,0,0.23086213,13599 -97307,CCCNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.34068635,7540 -97312,COc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.37613797,6203 -97359,CNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.3880168,5819 -97385,CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.29413927,9623 -97395,COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3C)cc1,0,0.4878735,3363 -97401,O=C(Nc1c(F)cc(F)cc1F)c1cccn(Cc2ccccc2)c1=O,0,0.30482635,9088 -97409,CCOC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C,0,0.30694234,8974 -97414,COCc1cc(N2CCCCC2)nc(-c2ccccc2)n1,0,0.1672098,18497 -97415,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(Br)cc1,0,0.2828591,10273 -97487,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)=C(O)C1,0,0.15054226,19761 -97495,O=C(O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.22593953,13977 -97508,CN(NC(=O)/C=C/C(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.15705237,19242 -97528,NC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1,0,0.48593566,3394 -97540,CN(C)c1ccc(C(=O)N2CCCC2)cc1,0,0.22016643,14396 -97544,COc1ccc(CNS(=O)(=O)NCc2ccc(C)cc2)cc1OC,0,0.37343267,6295 -97552,O=C(O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.1360681,20787 -97561,CC(C)(CCl)C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.75410396,477 -97568,COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1,0,0.1845066,17136 -97600,CN(C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N,0,0.40039912,5429 -97630,CCOC(=O)c1sc(NC(=O)CSc2nncn2C)nc1C,0,0.05987014,23858 -97636,CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.14207824,20361 -97637,COc1ccc(-n2cc(C(=O)O)c(=O)cc2C)cc1,0,0.114439406,22100 -97652,CN(C)C(=O)CSc1cnc2ccccc2n1,0,0.1037403,22629 -97659,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccc2cc[nH]c12,0,0.7300681,590 -97674,Fc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2CCN2CCOCC2)cc1,0,0.6429924,1243 -97689,CCCSc1ccc(C(=O)Nc2ccc(F)cc2F)cn1,0,0.25096616,12193 -97691,CC(C)Sc1ccc(C(=O)Nc2ccc(F)cc2F)cn1,0,0.2637283,11404 -97723,O=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1,0,0.26059985,11595 -97740,Brc1ccc(-c2cnco2)cc1,0,0.26965222,11047 -97809,Cn1nc(-c2ccccc2)c(C(=O)NC(C(=O)O)c2ccccc2)c1Cl,0,0.29969263,9349 -97823,CCCOc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.40199757,5379 -97825,Cc1ccccc1Nc1nccc(N(C)C)c1C#N,0,0.5260103,2663 -97836,CN(C)CC(=O)Nc1ccc2cn[nH]c2c1,0,0.20600781,15427 -97837,CN(C)/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3815457,6022 -97843,COC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.41725713,4923 -97892,O=C(Nc1nnc(-c2ccncc2)s1)Nc1ccccc1F,0,0.22894737,13743 -97911,NC(=O)NCc1ccccc1F,0,0.16990055,18258 -97929,CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl,0,0.5456862,2356 -97936,CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1,0,0.3945516,5615 -97941,N/C(=N\O)c1ccccc1N1CCCCC1,0,0.25050306,12239 -97953,CCOc1ccc(NC(=O)Cn2nnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.28986445,9848 -97967,O=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1,0,0.113719486,22135 -97968,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(O)c1,0,0.5446873,2368 -97974,Cc1nc(CN2CCCCC2)cc(=O)[nH]1,0,0.18363886,17210 -98001,O=C(CNCc1ccccc1)Nc1ccc(F)cc1,0,0.25038013,12248 -98005,COC(=O)Cc1c(O)ccn(CCc2ccccc2)c1=O,0,0.24144153,12854 -98020,Oc1ccccc1CNc1ccc(OC(F)(F)F)cc1,0,0.23479097,13298 -98030,COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1OC,0,0.5493181,2298 -98032,Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1,0,0.48083505,3479 -98050,CCCNC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.27777252,10554 -98059,NC(=O)NCc1cccnc1,0,0.25413692,12009 -98090,O=C(NCc1ccc(Cl)cc1)C(=O)Nc1nccs1,0,0.21459448,14793 -98093,CSc1nnc(N)n1C(=O)Nc1ccccc1C,0,0.2007617,15842 -98107,Cc1ccccc1CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.58849376,1812 -98110,O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCCS(=O)(=O)c1ccc(Cl)cc1,0,0.30338237,9170 -98129,COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)c1,0,0.21089152,15077 -98174,CCOC(=O)c1ccccc1-c1csc(N)n1,0,0.38288915,5987 -98216,NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.37725353,6162 -98222,Cc1nonc1NC(=O)CSc1nc2ccccc2cc1C#N,0,0.56003404,2148 -98228,COc1ccc(-c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC,0,0.1825756,17303 -98249,C/C(=N/OC(=O)c1c(-c2ccccc2Cl)noc1C)c1cnccn1,0,0.33883792,7609 -98264,CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.6004694,1676 -98278,CN(C)/C=C/C(=O)c1ccc(Br)s1,0,0.4352375,4458 -98312,Cc1cc(OCC(=O)O)n2cc(-c3ccccc3)nc2n1,0,0.12102852,21718 -98348,CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1,0,0.29788098,9433 -98368,Cn1ccs/c1=N\C(=O)Nc1ccccc1,0,0.33449748,7781 -98371,CCN(CC)C(=O)C(=O)c1cccn1-c1ccc(C#N)cc1,0,0.23743734,13110 -98394,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F,0,0.32273233,8286 -98415,CN(C)/C=N/NC(=O)c1ccccc1,0,0.400614,5420 -98423,COC(=O)c1ccccc1Sc1snnc1C,0,0.25557587,11911 -98427,COC(=O)C1CC(O)CN1C(=O)NC1CCCCC1,0,0.14580838,20084 -98432,O=C(CC1NCCc2ccccc21)Nc1ccccc1,0,0.2515777,12162 -98433,CCOC(=O)CSc1nc(-c2ccccn2)ncc1OC,0,0.29099676,9787 -98484,CN(C)/C=C1\NC(=S)N(c2ccc(Cl)cc2)C1=O,0,0.42491934,4708 -98508,O=C(Nc1ccccc1)c1cccn(Cc2ccccc2)c1=O,0,0.36319447,6606 -98509,CCCc1nc2ccccc2c(=O)n1CC(=O)c1ccccc1,0,0.20975369,15158 -98516,O=C(Nc1ccc(F)cc1F)c1cccn(Cc2ccccc2)c1=O,0,0.2740317,10768 -98529,CNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.4492214,4118 -98536,COc1ccc(-c2cn3cccc(C)c3n2)cc1F,0,0.53039515,2573 -98542,C#CC1(NC(=O)NC(C)C)CCCCC1,0,0.23573548,13222 -98544,C#CC1(NC(=O)NC(C)(C)C)CCCCC1,0,0.20768292,15291 -98554,Cc1ccc(C(=O)/C=C/N(C)C)o1,0,0.4090128,5168 -98556,CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cn1,0,0.2692896,11073 -98576,O=C(CCl)N(c1ccccc1)c1ccccc1,0,0.9259005,40 -98585,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1,0,0.39100942,5728 -98594,CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(OC)c1C#N,0,0.26806164,11145 -98606,O=C(Nc1ccc(Br)cc1)c1csc(-c2ccncc2)n1,0,0.4391441,4368 -98632,CC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C,0,0.26121014,11554 -98653,Cc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.3715965,6345 -98658,CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1,0,0.15923719,19061 -98663,COc1ccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.226247,13946 -98694,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,0,0.34230325,7469 -98701,C=CCNC(=S)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.2509078,12201 -98708,Cc1ccc(OCc2cnc(Cl)s2)c(C)c1,0,0.3017341,9247 -98718,COc1ccc(C(=O)NNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1,0,0.2450914,12607 -98722,C#CCOc1ccc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc1OC,1,0.8307637,202 -98723,O=[N+]([O-])c1cccn2cc(-c3ccc(Br)cc3)nc12,0,0.6266545,1405 -98731,COc1ccccc1/C=N/OC(=O)c1ccc(F)cc1,0,0.5834468,1884 -98764,COc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3F)CC2)cc1,0,0.6067934,1602 -98793,Cc1cccc(SCC(=O)Nc2ccccc2[N+](=O)[O-])c1,0,0.2818977,10319 -98797,Cc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F,0,0.33876595,7610 -98804,COCCNC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.2923543,9718 -98807,Cc1nc2c(Cl)c(C)nn2c2c1CCC2,0,0.4446091,4232 -98830,CCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1,0,0.49215588,3288 -98837,Cc1ccc(CN(CCO)CCO)cc1,0,0.1688775,18350 -98889,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)NCc1ccccc1,0,0.14367777,20259 -98901,COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)cc1,0,0.6494319,1175 -98902,CCOC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.4605274,3879 -98923,COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3)c2=O)cc1OC,0,0.4463738,4181 -98929,COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1OC,0,0.59340817,1754 -98931,Cc1ccc(C)n1-c1nccc(-c2ccco2)n1,0,0.47900146,3510 -98947,CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(CCCl)O2,0,0.52788645,2628 -98960,Clc1ccc(-c2ccnc(-n3cccc3)n2)s1,0,0.42997828,4594 -98989,CN(Cc1ccccc1)c1ncc(C=O)s1,0,0.40306023,5347 -99017,COc1ccccc1S(=O)(=O)CC(O)COc1ccc(C#N)cc1,0,0.31374523,8659 -99064,Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1,0,0.2745333,10735 -99080,Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N,0,0.14794646,19951 -99095,FC(F)(F)c1ccc(C2NCCc3sccc32)cc1,0,0.366462,6492 -99103,Cn1c(-c2csc(-c3cccc(C(F)(F)F)c3)n2)n[nH]c1=S,0,0.24437788,12660 -99114,COC(=O)CSC1=NN1c1cc(C)nc(N)n1,0,0.18077946,17434 -99119,O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1,0,0.3093847,8847 -99120,CCOC(=O)N1CCC(Nc2ccc(OC)cc2)CC1,1,0.20074585,15845 -99125,CN(C)/C=C(\C=O)c1c(Cl)cccc1Cl,0,0.3064207,9006 -99131,Fc1ccc(Oc2cnns2)cc1,0,0.3061299,9020 -99134,O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12,0,0.8211888,227 -99168,O=C(O)CSCC(=O)NCc1ccc(Cl)cc1Cl,0,0.035944875,23989 -99199,O=C(Nc1ccccc1Cl)N1CCSc2ccccc21,0,0.36450738,6565 -99220,Cc1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl,0,0.14535463,20129 -99237,CN(C)/C=C(\C=O)c1ncc(C(F)(F)F)cc1Cl,0,0.19322321,16431 -99241,O=C(Nc1ccc(Cl)cc1)c1csc(Cc2ccccc2)n1,0,0.4116977,5077 -99285,CC/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C,0,0.33866435,7616 -99287,Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(C3CC3)C2=O)cc1,0,0.17061307,18206 -99291,Cc1ccc(SCC(=O)c2c(C)nc3cc(C)ccn23)cc1,0,0.3490522,7169 -99295,COCCCNCC(O)C(F)(F)F,0,0.20835626,15247 -99299,COCCN1C(=O)NC(=O)/C(=C\c2ccc(F)cc2)C1=O,0,0.50251853,3089 -99352,O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl,0,0.67126125,985 -99353,CNc1c([N+](=O)[O-])cnn1-c1ccc(F)cc1,0,0.39883906,5487 -99398,C#CCn1c(=O)cc(C)c2ccccc21,0,0.26440668,11369 -99410,Cc1nc(S(=O)(=O)c2ccc(Br)cc2)nc2c1CCC2,0,0.50673217,3008 -99415,Cc1cc(N2CCCC2)nc2ccccc12,0,0.36211187,6652 -99429,Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl,0,0.2298601,13678 -99431,CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.42186517,4780 -99452,CN(C)/C=N/C(=S)Nc1ccccc1Cl,0,0.53700334,2477 -99488,CS(=O)(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.28749922,9992 -99496,CS(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.4203048,4832 -99500,COCCOc1cc(NC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.365863,6518 -99514,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2)N1,1,0.7288959,600 -99517,COCCOc1cc(-n2cccc2)c(Cl)cc1Cl,0,0.39194855,5693 -99521,COc1ccc(/C(=C\Nc2ccc(C)c(C)c2)C(C)=O)cc1OC,0,0.48983896,3329 -99536,COc1cc(C(=O)N/N=C/C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)ccc1O,0,0.78310513,351 -99537,CC(Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1,0,0.4951873,3225 -99541,Cc1nnc(-c2ccc(Cl)cc2)nc1NCCN(C)C,0,0.15929611,19057 -99554,COc1ccc(N2CCc3c(C)nc(SC)nc32)cc1,0,0.465568,3770 -99557,CC1CN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC(C)O1,0,0.26760304,11170 -99561,O=C(/C=C/N1CCN(Cc2ccccc2)CC1)C(F)(F)F,0,0.34079802,7535 -99566,Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cc1,0,0.69481355,814 -99585,CO/N=C/c1ccc(Oc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.66918206,1002 -99589,CS(=O)(=O)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,0,0.17290646,18015 -99623,CCOC(=O)C1CN(S(C)(=O)=O)c2cc(CC(=O)OC)ccc2O1,0,0.12090601,21720 -99642,COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(Cl)c3)CC2)cc1,0,0.319844,8401 -99648,OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)Cl,0,0.22082192,14338 -99650,Cc1cc(N2CC(C)OC(C)C2)nc(C(C)C)n1,0,0.3210276,8363 -99672,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1,0,0.21236569,14981 -99693,Cc1ccc(Sc2ncccc2/C=N/O)cc1,0,0.67348534,971 -99752,CN(C)/C=N/c1nc2ncc(-c3ccc(Cl)cc3)c(/N=C/N(C)C)n2n1,0,0.6820614,914 -99756,CN(C)/C=N/c1nc2nccc(-c3ccc(F)cc3)n2n1,0,0.5087511,2966 -99774,COc1ccc(-c2ccnc3c(C#N)cnn23)cc1,0,0.5005752,3121 -99792,O=c1ccc(Cc2ccc(Cl)cc2)n[nH]1,0,0.28027567,10402 -99799,O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2,0,0.34720242,7256 -99801,O=C(/C=C/NCc1cccnc1)C(F)(F)C(F)(F)F,0,0.5501441,2285 -99804,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c2c1,0,0.5977807,1707 -99807,CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CC2)cc1,0,0.15467864,19416 -99813,CSc1ccc(C#N)cc1NC(=O)c1ccccc1C,0,0.25668773,11841 -99816,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1,0,0.15298794,19571 -99830,Cc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-],0,0.42217544,4771 -99831,OC(CNCc1ccccc1F)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.51442504,2867 -99855,COc1ccc(-c2ccnc3nc(/N=C/N(C)C)nn23)cc1,0,0.41950503,4860 -99860,O=C(Nc1ccccc1)c1ccc(=O)n(Cc2cccc(Cl)c2)c1,0,0.25087658,12205 -99864,Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.6822903,911 -99866,CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=NCC1CCCO1,0,0.21434239,14815 -99911,O=Cc1ccc(-n2cc(C=O)c3ccccc32)cc1,0,0.83219737,196 -99913,O=C(Nc1ccc(F)cc1)c1csc(Cc2ccccc2)n1,0,0.35152563,7063 -99915,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1[N+](=O)[O-],0,0.21007657,15133 -99934,CCCO/N=C1/C(=O)N(c2ccccc2)c2ccccc21,0,0.39734086,5544 -99943,CCOc1cnc(-c2ccccc2F)o1,0,0.260306,11616 -99949,O=C(O/N=C1/CCCc2occc21)c1ccc(F)cc1,0,0.35661536,6863 -99954,O=C(CNCc1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],0,0.36100966,6685 -99966,Cc1ccccc1C(=O)OCc1cnc(Cl)s1,0,0.26677972,11224 -99973,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1,0,0.19197948,16531 -99985,CSc1ccc(NC(=O)c2cccnc2)cc1C#N,0,0.2655178,11290 -99986,CC(=O)c1cc(C#N)c(N2CCCCC2)nc1C,0,0.2689974,11092 -100001,Cn1cc2cc([N+](=O)[O-])ccc2n1,0,0.38735285,5843 -100007,N#CC(C#N)=C(N)c1cccnc1,0,0.25340173,12053 -100011,Cc1ccn2c(C(=O)CSc3ccccc3)c(C)nc2c1,0,0.28560996,10094 -100052,C=CCn1ccc2c([N+](=O)[O-])cccc2c1=O,0,0.46210515,3847 -100062,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1cccc(F)c1,0,0.4140372,5014 -100084,COC(=O)C1CSC(C)(C)C(=O)N1,0,0.23574814,13221 -100098,CCOC(=O)NC(=O)/C(N=Nc1ccc(C(F)(F)F)cc1)=C(\C)O,0,0.34000945,7561 -100099,Cc1ccc(CC(=O)NCCS(=O)c2ccc(C)cc2)cc1,0,0.1685978,18370 -100112,Cc1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1,0,0.15142271,19689 -100120,COc1ccc(Cc2c(N)nc(C)nc2N)cc1,0,0.5594854,2153 -100175,Cc1cccc(C)c1-n1c(C)nn(CCOc2ccccc2)c1=O,0,0.3920424,5688 -100201,CNc1nc2ccccc2n(C)c1=O,0,0.3192753,8428 -100217,O=C(O)COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.13526982,20841 -100230,O=C(Nc1ccccc1)OCc1cn(-c2ccccc2)nn1,0,0.22603716,13971 -100268,COc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC,0,0.5710031,2026 -100279,C/C(CC(=O)c1ccccc1)=N\NC(=O)CC#N,0,0.2087337,15220 -100316,O=C(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.28119576,10349 -100329,CC(C)CCNC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.10921783,22348 -100374,O=C(Nc1ccc(F)cc1)C1CC(=O)n2ncnc2N1,0,0.22916596,13726 -100382,O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccccc2)CC1,0,0.2752786,10692 -100384,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CC(c2cccnc2)=NO1,0,0.23577994,13216 -100398,COc1ccc(-c2cnn3ccc(-c4ccccc4O)nc23)cc1OC,0,0.6282938,1390 -100404,COc1ccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1,0,0.21498698,14763 -100405,COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.57795006,1951 -100451,O=C(/C=C/c1ccc[nH]1)c1ccccc1,0,0.7715585,390 -100476,COc1cccc(-n2c(C)nn(CCOc3ccccc3)c2=O)c1,0,0.28896216,9893 -100537,O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1cccc(Cl)c1Cl,0,0.44164786,4317 -100543,Cc1cccc(-n2c(O)c(C=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)c1,0,0.27015412,11007 -100544,O=C1CC2C(=O)NCCN2C(=NC(=O)c2ccc(Cl)cc2)N1,0,0.30502075,9077 -100566,NC1=NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1,0,0.25375485,12036 -100581,C#CCNc1c2c(nc3nnnn13)CCCC2,0,0.2611185,11561 -100584,COC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.40333337,5340 -100607,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,0,0.32533225,8165 -100611,S=c1[nH]nc(Cn2cnc3ccccc32)n1-c1ccccc1,0,0.36294895,6619 -100612,CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.53304154,2531 -100622,COC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16323625,18782 -100652,CCOc1cnc(-c2c(-c3ccccc3Cl)noc2C)o1,0,0.38764098,5831 -100679,CNc1nc(Cl)c(SC)c(NC2CCCCC2)n1,0,0.3851489,5901 -100682,O=c1cc(O)c2ccccc2n1Cc1ccccc1Cl,0,0.49559876,3212 -100715,CCCSc1nc(C)cc(C)c1S(C)(=O)=O,0,0.309936,8828 -100727,Cn1c(Oc2ccc(F)cc2)c(C=O)c2ccccc21,0,0.79648477,299 -100747,C=CCn1cc(C(=O)OCC)c(=O)c2ccc(F)cc21,0,0.30941007,8845 -100784,Cc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.19924153,15955 -100793,COc1ccc(CN2CCn3nc(C(=O)NC(C)C)cc3C2=O)cc1,0,0.18309033,17254 -100797,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(CC)CC,0,0.19054364,16657 -100833,O=C(O)CCCSc1nccn1-c1ccccc1,0,0.13789117,20653 -100836,CCc1cc(=O)[nH]c(SCCCF)n1,0,0.10651945,22496 -100864,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccc(C#N)cc2)n1C,0,0.39815915,5514 -100883,c1cncc(-c2nc3ccccc3s2)c1,0,0.40520322,5278 -100885,COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1cccs1,0,0.53752846,2470 -100914,C/C(=N/O)c1ccc(Oc2cnccn2)cc1,0,0.2581121,11754 -100916,COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1,1,0.5629512,2115 -100920,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,0,0.33398098,7800 -100922,O=C(c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)N1CCOCC1,0,0.19439627,16334 -100925,C=CCn1nnnc1-c1cccc(Cl)c1,0,0.15755409,19202 -100929,CNC(=S)/N=C/NOCc1c(Cl)cccc1Cl,0,0.38860458,5797 -100944,Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21,0,0.19170366,16563 -100949,COCCNc1nc(Cl)c(C#N)s1,0,0.30301383,9190 -100966,CC(=O)c1cccc(NC(=O)c2ccc(C)o2)c1,0,0.21617436,14666 -100986,C=CCNc1nc2ccccc2c(=O)[nH]1,0,0.35421142,6963 -101009,COc1cccc(CNC(=O)C2=Cc3cccc(OC)c3OC2)c1,0,0.44227034,4295 -101027,COC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.2771076,10594 -101041,CN(CC(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.18684766,16943 -101057,COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC(C)C,0,0.18753295,16882 -101079,COc1ccccc1OCc1cc(-c2ccccc2)no1,0,0.43625882,4436 -101095,CCOC(=O)Cn1nc(C)n(-c2cccc(Cl)c2)c1=O,0,0.16537169,18610 -101104,COc1ccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.35044828,7111 -101107,CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(C(C)C)cc1,0,0.13827495,20624 -101117,CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.45636672,3962 -101130,CN(CCO)c1cnccn1,0,0.23114839,13583 -101136,CCOC(=O)COc1cnc2ccccc2n1,0,0.13279909,20973 -101154,Nc1[nH]nc2nc3ccccc3cc12,0,0.6501508,1167 -101157,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.2269411,13895 -101159,NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.12047488,21741 -101173,CCc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21,0,0.20527731,15488 -101181,CC(C)(C)NC(=O)CCSc1nnc(-c2ccco2)o1,0,0.058246955,23876 -101213,COc1ccc(Cn2nc(-c3ccccc3)c(N3CCCCC3)cc2=O)cc1,0,0.5413956,2410 -101270,CCOC(=O)c1c(C)nc2cc(C)cc(C)n12,0,0.31785855,8489 -101290,Cc1noc2ncnc(Oc3ccc(Cl)cc3Cl)c12,0,0.34213912,7480 -101331,O=C(Nc1ccccc1)Nc1ccc2ocnc2c1,0,0.3289887,8014 -101385,Cc1cc2ncc(-c3ccc(Cl)cc3)cn2n1,0,0.4931796,3271 -101418,COc1ccccc1CNc1ncnc2cc(OC)c(OC)cc12,0,0.58971274,1800 -101427,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N,0,0.51307625,2890 -101432,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1C(=O)O,0,0.11861756,21843 -101447,Cc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C,0,0.45372522,4022 -101462,Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O,0,0.18533532,17068 -101470,Cn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O,0,0.1790229,17554 -101474,Nc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,0,0.3438351,7403 -101479,N#Cc1ccc2c(c1)NC(=O)C1CCCN21,0,0.2723851,10868 -101483,CCOC(=O)c1cnc(/N=C/N(C)C)s1,0,0.27767965,10559 -101518,O=C(/C=C/c1ccc(Cl)cc1)Nc1nccs1,0,0.62504727,1420 -101521,CC(=O)Cn1ncc(N2CCOCC2)cc1=O,0,0.16510737,18634 -101523,O=c1c2ccccc2nc2n1C(CBr)CS2,0,0.18991615,16711 -101525,Cc1cc(C)n(Cc2ccc(Cl)nc2)n1,0,0.27033153,10995 -101530,Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.43070355,4576 -101534,CCOC(=O)Cn1nc(C)n(-c2c(C)cccc2C)c1=O,0,0.1936918,16393 -101545,O=C(Nc1ccc(Cl)cc1)c1ccc(OC2CSC2)cc1,0,0.2760427,10652 -101584,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.17842346,17602 -101585,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccn1,0,0.56356,2105 -101590,COCCCNC(=O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1,0,0.38176104,6016 -101597,Cc1cc(-n2cnnn2)ccc1C(C)C,0,0.18831788,16834 -101603,COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21,0,0.1186666,21837 -101608,Cc1ccc([N+](=O)[O-])c(C(=O)Nc2cccnc2Cl)c1,0,0.5790123,1936 -101624,CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)CC1,0,0.18597203,17021 -101635,CCOC(=O)C(C)n1nc(-c2ccccc2)c2ccccc2c1=O,0,0.29260683,9708 -101636,Cc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.35055166,7107 -101643,Cc1ccccc1/C=N\NC(=O)c1ccccc1-n1cccc1,0,0.7257995,616 -101647,O=C(Nc1ccccc1)c1nccn1Cc1ccc(F)cc1,0,0.23843059,13045 -101652,Cc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1,0,0.29303098,9684 -101657,O=C(Nc1ccccc1F)NC1CC1,0,0.18365474,17208 -101672,Cc1cccc(/C=N\NC(=O)c2ccccc2-n2cccc2)c1,0,0.6700717,993 -101674,Cc1ccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.33282593,7856 -101681,CN(C)Cc1n[nH]c(=O)c2ccccc12,0,0.2699819,11018 -101685,N#CCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.39844403,5502 -101686,COc1ccc(Nc2cc(Cl)nc(N)n2)cc1,0,0.53186655,2545 -101687,CCCN(CCC)c1cc(Cl)nc(N)n1,0,0.25833717,11738 -101706,COCc1[nH][nH]c(=O)c1/C=N/N1CCOCC1,0,0.1522059,19635 -101711,COCc1[nH][nH]c(=O)c1C=NCC(=O)OC,0,0.10437456,22603 -101758,COc1ccc(N=Cc2c(C)[nH][nH]c2=O)cc1,0,0.49575004,3206 -101760,Cn1[nH]c(C(F)(F)F)c(C=NCc2ccc(Cl)cc2)c1=O,0,0.20073952,15850 -101815,CCN(CC)CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1,1,0.400036,5448 -101817,COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.43497503,4466 -101821,Cc1c([N+](=O)[O-])nnn1-c1cc(Cl)cc(Cl)c1,0,0.52876276,2607 -101840,CCOC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C12,0,0.30475372,9097 -101850,N#CCC(=O)c1sccc1-n1cccc1,0,0.27314198,10823 -101881,Cc1nc(-c2ccccc2)sc1-c1ccnn1C,0,0.51801515,2810 -101887,CN(C)S(=O)(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1,0,0.42183962,4782 -101898,COc1ccc(/C(C)=N/NC(=O)c2sccc2-n2cccc2)cc1,0,0.6116521,1548 -101910,COC(=O)C1SCC2C(=O)N(Cc3ccccc3)CC(=O)N21,0,0.07752065,23558 -101918,CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.21320994,14904 -101938,Cc1ccc(NC(=O)CN2C(=O)CNC2=O)cc1,0,0.11695005,21941 -101968,CCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.13445033,20882 -101987,Oc1c(Br)cc(Br)cc1C=Nc1ccc2[nH]ncc2c1,0,0.7287878,601 -101988,Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)c3ccc(Cl)cc3)CC2)n1,0,0.25076285,12220 -101991,O=C(O)Cc1c(C(=O)O)[nH]c2ccc(C(=O)O)cc12,0,0.08648486,23302 -102013,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.3848206,5913 -102050,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1,0,0.3073112,8956 -102067,N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1,0,0.35396534,6975 -102074,COc1ccc(-c2noc(CSc3nc(N)cc(=O)[nH]3)n2)cc1,0,0.16725616,18492 -102075,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.1393986,20554 -102093,CCN(CC)C(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.2673805,11186 -102109,Cc1nc2cc(NC(=O)Nc3cccc(F)c3)ccc2n1C,0,0.38483092,5912 -102132,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)C(=O)OC2,0,0.39521956,5598 -102185,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2oc(C)cc2nc1=O,0,0.6156775,1507 -102205,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)CC1,0,0.29584482,9526 -102218,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC(C)C)c(=O)[nH]c2c1,0,0.1522606,19629 -102234,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.36863592,6435 -102268,Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21,0,0.6618013,1064 -102277,COCCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.3430116,7433 -102291,CCCCCCC1CC(=O)NC(=S)N1,0,0.16768777,18455 -102293,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1,0,0.09883443,22823 -102327,COc1cc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC,0,0.7635452,433 -102337,COc1ccc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c(C(=O)O)c1OC,0,0.4779984,3527 -102362,Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1,0,0.60585916,1613 -102368,Cc1ccccc1C(=O)OC1OC(=O)C(Cl)=C1Nc1ccc(C(=O)O)cc1,0,0.2603737,11610 -102402,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1,0,0.39634904,5568 -102429,O=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccc(C(=O)O)cc3)nc1N2,0,0.121264435,21697 -102478,Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.42315164,4747 -102488,CSc1nc(-c2ccccc2)nc(NC(C)=O)c1C(C)=O,0,0.14882529,19888 -102501,CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=N)N21,0,0.20533279,15482 -102504,COC(=O)c1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,0,0.1325015,20999 -102513,COc1ccc2cc3c(N)nn(C(=O)c4ccccc4Cl)c3nc2c1,1,0.7413434,538 -102538,Nc1c(C(=O)NCc2cccs2)nnn1CC(=O)Nc1cccc(Cl)c1,0,0.2930862,9682 -102540,COC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)c2ccccc12,0,0.27790335,10544 -102574,Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1,0,0.3809059,6046 -102578,CCc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)s1,0,0.22868766,13757 -102594,O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12,0,0.53504455,2504 -102622,Cc1ccccc1NC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.5248958,2684 -102644,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCCOC)c2c1,0,0.23971008,12954 -102672,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.17012966,18237 -102673,O=[N+]([O-])c1ccc(N2CCOCC2)cc1N1CCCCC1,0,0.25711218,11817 -102679,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cccc(C)c2)cc1,0,0.24220006,12787 -102681,O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1,0,0.64199495,1254 -102707,Cc1ccccc1Cn1nnc(-c2ccc(C(=O)O)cc2)n1,0,0.084407255,23369 -102708,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccc(O)cc1)C2=O,0,0.35898802,6762 -102733,O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12,0,0.48292944,3443 -102737,COc1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.19320635,16432 -102748,O=c1[nH]ncc2c3ccccc3n(Cc3cccc(Cl)c3)c12,0,0.56469905,2092 -102762,CCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.3192032,8435 -102768,COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCCC(C)C)c(=S)[nH]c3c2c1,0,0.1324344,21004 -102778,COc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O,0,0.36354786,6593 -102795,COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1,0,0.4314114,4555 -102796,C=CCc1cccc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O,1,0.6415259,1259 -102807,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.16915509,18326 -102812,CS(=O)(=O)NCc1ccc(C(=O)O)cc1,0,0.109167986,22352 -102814,Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3ccccc3)sc2n1,0,0.38146806,6027 -102822,O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccc(C(=O)O)cc1,0,0.51269364,2902 -102838,NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1,0,0.31003863,8827 -102889,O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccco1)C2=O,0,0.4783284,3523 -102895,O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.3111783,8766 -102906,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.27106792,10950 -102927,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC,0,0.06938943,23726 -102941,O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1,0,0.1962266,16204 -102958,O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1,0,0.27563232,10674 -102959,O=c1c2ccc(Cl)cc2[nH]c(=S)n1-c1cccnc1,0,0.32519218,8170 -102961,CCOc1cc(/C=N/NC(=O)CSc2cccc3cccnc23)ccc1O,0,0.8936507,74 -102989,O=C(CCS(=O)(=O)Cc1ccccc1F)NCc1ccccc1Cl,0,0.14018986,20504 -103007,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.09180802,23104 -103026,CN(C)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.24851306,12371 -103029,COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)nc1C,0,0.32721213,8093 -103030,NNC(=O)c1cc2ccccc2[nH]1,1,0.4040287,5304 -103031,COc1cccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1,0,0.25147048,12165 -103060,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.078522004,23528 -103066,CC/C(C)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.2737467,10781 -103079,CS(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12,0,0.4821807,3458 -103091,CCn1ncc(Br)c1C(=O)Nc1cccc(F)c1,0,0.47605398,3561 -103101,CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1,1,0.6393928,1280 -103104,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1OC,0,0.3485139,7192 -103126,NS(=O)(=O)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.45508555,3993 -103173,COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12,0,0.4025896,5362 -103177,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1OC,0,0.6702675,988 -103179,CC(=O)Oc1ccc(C(=O)O)c(OC(C)=O)c1,0,0.14367817,20258 -103181,O=S(=O)(NCc1cn2ccccc2n1)c1cccs1,0,0.16060688,18965 -103206,Cc1ccc(C(=O)NCCN2C3=NC[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.3601881,6718 -103226,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4ccccc4C)cnc32)c1,0,0.2267616,13905 -103234,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.3442916,7383 -103238,COc1ccc2nc(NNC(=O)COc3ccccc3)sc2c1,0,0.49655068,3192 -103254,CCc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.26574978,11278 -103292,CC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.2410386,12885 -103313,COc1ccc2c(c1)oc(=O)c1ccccc12,0,0.58770996,1826 -103322,O=c1cc(-c2ccc(O)cc2)oc2ccccc12,0,0.57552457,1976 -103324,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,0,0.50844115,2969 -103333,COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1O,0,0.52684796,2647 -103334,O=c1[nH]c(SCc2ccccc2Cl)nc2[nH]ncc12,0,0.2800369,10421 -103350,O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1Br,0,0.2864309,10050 -103354,CCOc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1,0,0.28230888,10302 -103363,N/C(=N\NC(=O)c1ccc(F)cc1)c1cc2ccccc2oc1=O,0,0.5632076,2111 -103377,CCSc1nnc(NC(=O)CSc2nncc(=O)n2N)s1,0,0.19361505,16399 -103410,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.42822084,4635 -103411,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.40228477,5371 -103417,C[C@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.1432572,20287 -103420,Oc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.60737216,1598 -103439,C[C@@H](CN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1,0,0.3330309,7843 -103443,COc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.18888935,16786 -103452,Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1,0,0.1712892,18152 -103459,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1,0,0.19558015,16246 -103467,CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1C,0,0.30081686,9284 -103485,Cc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1,0,0.6792512,934 -103523,CS(=O)(=O)NNC(=O)c1cc2cc3ccccc3nc2s1,0,0.4566895,3954 -103527,O=C(O)c1ccccc1-c1nc2ccccc2c(=O)n1O,0,0.20247203,15714 -103530,CSc1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N,0,0.6949301,812 -103540,NC(=S)Nc1cccc2[nH]ncc12,0,0.3409527,7528 -103564,COc1cc(/C=C/C(=O)O)ccc1OCc1cnc(Cl)s1,0,0.24471535,12640 -103570,N#Cc1cc(S(=O)(=O)c2ccc(F)cc2)c(N)[nH]c1=O,0,0.42174578,4783 -103571,Cc1ccc(CNS(=O)(=O)NCc2ccc(Cl)cc2)cc1,0,0.35688245,6847 -103607,COc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1,0,0.22921208,13723 -103618,COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1,0,0.4403085,4347 -103620,O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1,0,0.3463165,7303 -103624,O=C(NNc1cccc(Cl)n1)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.54552513,2359 -103625,Cc1cc(C)c(S(=O)(=O)C(C)C)c(=O)[nH]1,0,0.23217723,13505 -103635,N#Cc1c2ccc(OCC(N)=O)cc2n2ccccc12,0,0.3542598,6958 -103643,O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(F)cc1,0,0.5166462,2825 -103680,C/C(O)=C(/C=NCC(=O)O)C(=O)Nc1nccs1,0,0.20013364,15893 -103690,Cc1ccc(COc2ccsc2C(=O)NNC(N)=S)cc1,0,0.26688662,11213 -103692,NC(=O)NNc1cccc(Cl)n1,0,0.20168628,15773 -103736,COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1OC,0,0.21248,14968 -103759,Cc1cc(C)n(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)n1,0,0.53521425,2502 -103780,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.14200346,20362 -103781,C=CCOC(=O)C(=O)/C=C/c1csc2ccccc12,0,0.37578726,6217 -103791,CCOc1ncccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1,1,0.3694601,6409 -103805,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C)[C@H]1CCCO,0,0.11369575,22137 -103807,O=C(O)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.08092501,23468 -103809,O=C(O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.08107959,23466 -103826,O=c1[nH][nH]cc1C=Nc1cc(Cl)ccc1O,0,0.42426103,4728 -103833,Cc1cc2nnc(SCC(=O)N3CCOCC3)n2c2ccccc12,0,0.09987861,22787 -103886,COc1ccc(-c2cn(-c3cccc(C)c3)c(=O)[nH]2)cc1OC,0,0.5997989,1686 -103933,C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.0837506,23389 -103964,C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCCCCO)C2)cc1,0,0.085602894,23331 -103968,C/C(N)=C(/C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C,0,0.20874946,15217 -103978,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.20068656,15857 -104013,CCO[C@@H]1OC(C(=O)O)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.13768245,20668 -104025,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,0,0.6345144,1326 -104028,C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1,0,0.07005427,23712 -104030,C=CCOC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.15791965,19172 -104057,NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1,0,0.12402359,21531 -104067,CC(CN1CCCC1)C(=O)NN,0,0.33725092,7669 -104075,Cn1cnnc1SCc1ccc(C(=O)NN)cc1,0,0.1419495,20366 -104084,Cc1ccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1,0,0.32814524,8051 -104085,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccncc1,0,0.28072774,10374 -104115,COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1,0,0.18653034,16968 -104116,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c2c1,0,0.62245905,1454 -104124,COc1cc(CNCCCO)ccc1OCC(=O)NC(C)(C)C,0,0.12331781,21582 -104133,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.061344735,23837 -104164,CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cs1,0,0.1662599,18552 -104165,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCCCCO)O1,0,0.07005427,23713 -104184,Cc1ccc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1,0,0.17196682,18093 -104192,CC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.1785753,17588 -104193,Cc1c(-n2c(SCC(=O)NC(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.15056363,19759 -104194,CSCCC1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O,0,0.2713756,10928 -104210,COc1ccc2c(CC(=O)Nc3ccccc3OC)coc2c1,0,0.42431268,4724 -104272,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2Br)cc1,0,0.4859165,3396 -104301,CCOc1ccccc1N1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.1309,21092 -104358,O=C(COC(=O)Cc1ccccc1F)Nc1cccc(F)c1,0,0.10917856,22351 -104362,C/[N+]([O-])=C\c1ccc([N+](=O)[O-])o1,1,0.8864699,86 -104387,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccco1,0,0.1750785,17873 -104394,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.24650754,12513 -104405,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1,0,0.53241813,2534 -104430,CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1-c1ccccc1,0,0.42070302,4814 -104459,CCCCNC1=NCCS1,0,0.28013235,10415 -104460,CCCC(CCC)=NNC(=O)c1ccccc1F,0,0.4899311,3325 -104464,O=C(CSc1cccc[n+]1[O-])Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.37813562,6137 -104467,CC(CN1C(C)CCCC1C)OC(=O)c1ccccc1Cl,0,0.17089677,18185 -104501,Cn1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.054479137,23904 -104503,Cc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1,0,0.6083649,1586 -104515,COc1ccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1,0,0.29220313,9728 -104517,CCCC(C)C(=O)OCC(=O)NCc1ccc(OC)c(OC)c1,0,0.15549801,19352 -104532,COc1ccc(CNC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.24971467,12284 -104541,CC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1,0,0.5322722,2538 -104575,Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2Br)o1,0,0.2343086,13341 -104595,COc1ccccc1Oc1ncnc2sccc12,0,0.50032824,3126 -104619,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Oc1ccccc1,0,0.25467756,11974 -104632,CCOc1ncccc1C(=O)N1CCN(c2cccc(C)c2C)CC1,1,0.39580256,5582 -104647,O=C(COC(=O)CCSc1ccccc1)NCc1ccc(F)cc1,0,0.13275526,20977 -104686,CCOC(=O)c1sc(NC(=O)CC)nc1C,0,0.12260418,21619 -104693,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl,0,0.31313077,8680 -104711,COc1ccc(OC)c(-c2csc(NC(=O)C3COc4ccccc4O3)n2)c1,0,0.54227775,2397 -104716,CN(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.24008766,12934 -104720,COc1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1OC,0,0.22365211,14149 -104742,O=C1CN(C(=O)COC(=O)c2cccnc2Cl)c2ccccc2N1,0,0.2856804,10089 -104749,COc1ccc(OCCOC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.3884982,5801 -104753,C/C(=N\NC(=O)c1ccccc1)c1ccccc1F,0,0.6423698,1252 -104782,CC(C)CC(CC(C)C)=NNC(=O)c1ccc(CSc2nncn2C)cc1,0,0.23466417,13310 -104802,O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.16295537,18801 -104806,CCOc1ncccc1C(=O)OCc1cccc([N+](=O)[O-])c1,0,0.36045027,6709 -104817,Cc1cc(SC2CCOC2=O)nc2ccccc12,0,0.4744778,3602 -104825,CCOc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1,0,0.40153435,5387 -104828,C=CCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.6062224,1608 -104835,COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1,0,0.4813668,3467 -104841,CC(C)CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.19834995,16033 -104868,COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nnc(N)s1,0,0.08835773,23238 -104886,CNc1ccc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-],0,0.5125107,2905 -104889,CNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.43123335,4561 -104892,Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1,0,0.1700069,18249 -104895,Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1C,0,0.2913867,9770 -104899,CCN(C(=S)Nc1ccc(C(C)=O)cc1)C1CCCCC1,0,0.3616242,6666 -104916,O=C(COC(=O)c1ccc2ccccc2n1)NCc1ccccc1,0,0.2823178,10301 -104923,COc1cc(-c2cc(-c3nnco3)c3ccccc3n2)cc(OC)c1OC,0,0.8338701,193 -104926,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O,0,0.14216487,20353 -104939,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.17140903,18137 -104945,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccnc1Cl,0,0.13636905,20766 -104946,COC(=O)c1ccc(COn2nnc3ccccc32)cc1,0,0.17514738,17863 -104952,CCOc1ncccc1C(=O)Nc1ccc(F)c(F)c1,0,0.22021446,14391 -104953,O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)cc1,0,0.36964798,6404 -105018,COc1ccc(NC(=O)COC(=O)c2ccncc2)c(OC)c1,0,0.06793494,23754 -105020,C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(N2CCOCC2)cc1,0,0.52749014,2635 -105030,Cc1ccc(CN(C)CC(=O)Nc2cccc([N+](=O)[O-])c2)o1,0,0.27089238,10961 -105035,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.1789011,17564 -105086,CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1,0,0.38231453,6004 -105089,NP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl,0,0.40486342,5287 -105095,CCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.26374915,11402 -105110,CCC/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1,0,0.28351563,10231 -105115,N#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2,0,0.3893505,5776 -105132,CC(C1CC1)N(Cc1ccccc1)C(=S)Nc1ccccc1Cl,0,0.36737916,6465 -105154,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.25003886,12267 -105173,CCCC(C)NC(=O)c1c2c(nc3ccccc13)CCC2,0,0.3877212,5828 -105195,Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.07105818,23688 -105230,COCCNC(=S)NCCc1ccc(Cl)cc1Cl,1,0.3241257,8224 -105234,C=CCOc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.5286861,2609 -105244,C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C,0,0.14762127,19972 -105263,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(F)cc1,0,0.4391202,4369 -105317,COc1cc(CC(=O)OCC(=O)NCC(C)C)cc(OC)c1OC,0,0.2890921,9881 -105332,O=C(COC(=O)c1ccccc1)Nc1ccccc1Br,0,0.14243555,20338 -105338,CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.33778912,7651 -105349,Cc1onc(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.3475153,7248 -105388,O=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1,0,0.27469188,10726 -105398,O=[N+]([O-])c1ccccc1CSc1nnc2ccccn12,0,0.28527874,10112 -105399,CSCCC(NC(N)=O)C(=O)Nc1cccc(C#N)c1,0,0.11316628,22170 -105408,CN(C)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1,0,0.19393395,16370 -105417,O=S(=O)(c1ccccc1)c1ccc(C(F)(F)F)cn1,0,0.30631456,9008 -105423,Cc1ccccc1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.15426779,19456 -105430,Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.09626861,22938 -105441,CN(CCC#N)C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.16351305,18759 -105444,CC1(c2ccccc2)NC(=O)N(N)C1=O,0,0.2899791,9840 -105455,CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5030482,3078 -105462,CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.16288276,18808 -105463,Cc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)o1,0,0.19572349,16240 -105466,Cc1ccc2c(c1)sc(=NC(=O)c1cccs1)n2C,0,0.49373028,3251 -105467,CCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1ccc(N(C)C)cc1NC(=O)c1ccco1,0,0.47346973,3626 -105473,NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0,0.39810327,5517 -105508,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.27492952,10713 -105543,CCOC(=O)C(=NCCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl,0,0.27309108,10825 -105547,COc1ccc2c(C)cc3nncn3c2c1,0,0.33996418,7563 -105550,CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.11567002,22021 -105571,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.24129075,12869 -105616,COc1cc(C(=O)NC(CCSC)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OC)c1OC,0,0.2561153,11876 -105631,CC(C)N(C(=S)NCc1ccccc1)c1ccccc1,0,0.3595782,6743 -105632,Cc1noc(C)c1COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,0,0.12385883,21538 -105635,CC(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.11513627,22065 -105642,CC(C)(C)c1ccccc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.23290333,13463 -105647,Cc1n[nH]c(C)c1N=Nc1ccc(Br)cc1,0,0.4606837,3876 -105653,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.17939001,17518 -105662,N#CC(c1ccc(Cl)cc1)N1CCOCC1,0,0.21643507,14646 -105671,COC(=O)C1C(c2ccccc2)NC(=O)NC1(O)C(F)(F)Cl,0,0.23202303,13519 -105687,O=C(NC(=S)Nn1cnnc1)c1ccccc1Cl,0,0.442794,4278 -105712,Cc1c(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.096579865,22924 -105725,Cc1cc(C=NCCCO)c(C)n1-c1cc(Cl)ccc1Cl,0,0.2653286,11299 -105726,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.14483543,20164 -105774,CC(=O)/C=C(\C)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18698335,16928 -105782,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC3CCS(=O)(=O)C3)c2n1,0,0.13707367,20712 -105791,COc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1OC,0,0.32805118,8055 -105805,COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.35602343,6882 -105815,Cc1ccc(N2C(=O)N(CC(=O)NC(N)=O)C(=O)C2C)cc1,0,0.11771489,21897 -105860,COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1,0,0.74331665,528 -105878,C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.19921078,15960 -105883,COc1cccc(OC)c1C(=O)Nc1cccnc1,0,0.24309462,12729 -105893,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(N)=O,0,0.18360265,17214 -105913,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2CC,0,0.059185114,23867 -105937,Cc1cc(C)cc(NC(=S)NCc2ccncc2)c1,0,0.23915529,12988 -105955,O=C(CC1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F,0,0.20237166,15724 -105959,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc2c(c1)OCO2,0,0.17668222,17739 -105967,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(C)cc1,0,0.18584388,17032 -105969,CCCn1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.21814093,14520 -105971,CCN(Cc1ccccc1)C(=O)Cn1c(C(C)O)nc2ccccc21,0,0.25564072,11906 -105972,Cc1cc(/C=C(\C#N)C(=O)OCC#N)c(C)n1CC(C)C,0,0.37697244,6171 -105975,CCOC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Br)c2)n1,0,0.52329105,2719 -105991,CCOC(=O)C1=C(C)Nc2ccccc2N=C1N,0,0.31926897,8430 -106018,O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1,0,0.4242942,4725 -106020,CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.18865405,16800 -106025,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1OC,0,0.49357376,3256 -106059,c1ccc(NC2=NCCS2)cc1,0,0.28459814,10164 -106068,Cc1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1,0,0.17301293,18008 -106077,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1,0,0.5192472,2792 -106110,C=CCNC(=O)/C(C#N)=C/c1ccccc1Cl,0,0.6314637,1353 -106127,O=C(c1ccc(Cl)cc1)N(c1ccccn1)C1CCCCC1,0,0.18597601,17019 -106152,O=C(NCCOc1ccc(Cl)cc1)C1CCCCC1,0,0.21811135,14523 -106156,Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Oc2ccccc2)cc1,0,0.29314876,9678 -106157,Fc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.19823936,16045 -106182,COCCNC(=O)c1n[nH]c2ccccc12,0,0.23499392,13280 -106195,CNCc1c(C)nn(-c2ccccc2)c1C,0,0.24193996,12812 -106200,CCOC(=O)/C(N=Nc1ccc2c(c1)OCO2)=C(\C)O,0,0.18451378,17134 -106224,COCCn1c(C)cc(/C=N/NC(=O)c2cccnc2)c1C,0,0.43715483,4414 -106227,CC(C(=O)O/N=C(\N)c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.2693393,11070 -106235,CCNC(=O)COc1ccc(/C=N/NC(=O)c2cccnc2)cc1OC,0,0.3141267,8641 -106244,COC(=O)CCCNC(=O)c1ccccn1,0,0.17829737,17616 -106261,CN(C)CCNC(=S)Nc1ccccc1C(C)(C)C,0,0.4338394,4488 -106285,COCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.12246252,21625 -106289,CCOC(=O)NC(=O)COC(=O)CNC(=O)c1ccc(OCC)c(OCC)c1,0,0.15033968,19779 -106290,O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccccn1,0,0.29371482,9650 -106311,CCC(C(=O)Nc1ncc(C)s1)c1ccccc1,0,0.30587578,9032 -106313,COc1ccc(-c2csc(-c3cccs3)n2)c(OC)c1,0,0.47153735,3669 -106338,Cc1cc(C(=O)OCC(=O)Nc2ccccc2)c(C)o1,0,0.1747609,17893 -106368,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1N,0,0.12292273,21606 -106369,CN(C)c1ccc(/C=N/NC(=O)COc2ccccc2)cc1,0,0.44929057,4116 -106392,Cc1ccc(C)c(NC(=S)N/N=C/C(C)c2ccccc2)c1,0,0.49407426,3242 -106409,CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-],1,0.5229876,2726 -106433,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1C,0,0.40907332,5166 -106439,O=C(CNC(=O)c1ccccc1Cl)OC1CCOC1=O,0,0.15742438,19211 -106455,CP(=O)(Nc1cccc(Br)c1)Oc1ccccc1,0,0.35666615,6857 -106462,CC(C)c1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1421082,20358 -106476,Cc1sc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2c1C,0,0.5047209,3056 -106486,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccc(Cl)cc1,0,0.10904614,22359 -106519,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.0931735,23055 -106536,Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)no1,0,0.38106418,6038 -106544,Nc1ccc(S(=O)(=O)C(F)(F)F)cc1N,0,0.208016,15275 -106555,S=c1[nH]ccn1-c1ccc(Cl)cc1,0,0.27046686,10985 -106572,Cc1ccc(C)c(NC(=S)Nc2cccc3cnccc23)c1,1,0.53900445,2447 -106576,CCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,0,0.40483865,5288 -106581,CCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19998741,15905 -106600,Nc1ccncc1Cl,0,0.236208,13184 -106633,CC1=C(C(=O)N2CCOCC2)C(c2ccc(OC(F)F)cc2)NC(=S)N1c1ccccc1,0,0.30070367,9293 -106636,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)ccc1[N+](=O)[O-],0,0.2368134,13144 -106640,NC(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.14572267,20090 -106647,COc1ccccc1CNC1=NCCC1,0,0.21822923,14511 -106657,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F,0,0.094575875,22997 -106707,CC(C)N(C(=O)COC(=O)c1cncc(Br)c1)C(C)C,0,0.15894558,19086 -106728,Cc1ccc(C)c(C(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1,0,0.6894179,850 -106752,CCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1,0,0.10225329,22689 -106800,COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,0,0.36759904,6460 -106804,Cc1cc(C(=O)NCCCN(C)C)c2ccccc2n1,0,0.3485815,7189 -106809,CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC,0,0.25450534,11986 -106827,CCc1ccc(OCc2n[nH]c(=S)n2C(C)CCCC(C)C)cc1,0,0.13692482,20725 -106835,CCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.27908427,10476 -106838,O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1,0,0.21380273,14871 -106846,CCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.22607896,13967 -106850,CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1F,0,0.16060524,18966 -106862,Cc1cc(C)c(C(N)=O)c(Cl)n1,0,0.34518752,7341 -106864,CN(C)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.11148293,22239 -106876,CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1,0,0.23367435,13404 -106907,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc(OC)c1OC,0,0.5496963,2290 -106920,Cc1ccnc(NC2CCCCC2)c1,0,0.29619974,9510 -106937,C/C=C/C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1,0,0.16674903,18523 -106958,CC(=O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.14585823,20076 -106968,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1,1,0.7165455,671 -106974,c1ccc(-c2nn3cnnc3c3ccccc23)cc1,0,0.30259654,9210 -106992,CC(=O)Nc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.22222413,14241 -107009,Cc1cc(-c2ccccc2)n[nH]1,0,0.32166374,8339 -107014,Cc1sc2nc[nH]c(=S)c2c1-c1ccccc1,0,0.69655323,799 -107016,CCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC(O)CO,0,0.46266833,3837 -107019,CN(C)CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.35587856,6888 -107021,Cc1ccccc1NC(=O)c1c2c(nc3ccccc13)CCC2,0,0.6953032,807 -107027,CCN(CC)C(=O)c1nn(-c2ccccc2)c2c1C1CCC2(C)C1(C)C,0,0.28487694,10140 -107032,CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccc1,0,0.27719316,10588 -107089,C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F,0,0.34643558,7297 -107090,COc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1,0,0.41205907,5067 -107112,CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1,0,0.14801113,19949 -107130,Cc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)c(C)o1,0,0.21222693,14994 -107156,CC(C)c1cccc(C(C)C)c1NC(=O)CCl,0,0.8667239,120 -107157,COc1ccc(/C=C/C(=O)N(c2ccccn2)C2CCCCC2)cc1OC,0,0.5908009,1789 -107158,CCOc1ncccc1C(=O)Nc1nnc(C2CC2)s1,0,0.24890435,12346 -107161,COCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.1458441,20079 -107165,COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1,0,0.6294598,1378 -107179,O=C(CSc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.21059908,15105 -107182,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1,0,0.2693908,11067 -107201,CC(C)Sc1nc2ccccc2[nH]1,0,0.1631275,18788 -107222,Cn1c(SCC(=O)Nc2ccccc2)nnc1C(F)(F)F,0,0.16604666,18564 -107244,CSc1ccccc1NC(=O)c1ccccc1,0,0.3375297,7661 -107245,CCOc1ccccc1N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.27091601,10959 -107253,CC1CCCC(C)N1/N=C/c1ccccc1OC(F)F,0,0.28562802,10093 -107277,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccn2)c(C)c1,0,0.07156293,23678 -107288,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cc(F)c(F)c(F)c1F,0,0.22957309,13700 -107292,Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.27415368,10761 -107305,CN1CC(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O,0,0.07912783,23514 -107315,O=C(Nc1ccc(F)cc1)c1c(Cl)nc2ccccn12,0,0.34581167,7323 -107320,O=Nc1c(-c2ccccc2)cc2ccccn12,0,0.46308526,3827 -107323,COc1ccc(OC)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c1,0,0.65002394,1169 -107333,O=C(COC(=O)C1CC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.100948066,22742 -107355,CCC(CC)c1nnc(NC(=O)c2cccnc2SC)s1,0,0.18948328,16737 -107358,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccc(F)cc1,0,0.3490608,7167 -107378,Cc1cc2ccccn2c1C(=O)Nc1cccc(Cl)c1,0,0.37712362,6166 -107382,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.19334222,16419 -107384,COc1ccccc1-c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1,0,0.31569985,8573 -107392,Cc1cc(C)c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)cc(C)c2c1,0,0.09629103,22935 -107422,CCCNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.1367548,20735 -107428,CN(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccc(F)c(F)c1F,0,0.08720942,23278 -107431,Cc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,1,0.6385522,1286 -107432,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21,0,0.74295264,531 -107438,CCCn1c(N)cc(=O)n(C)c1=O,0,0.20759943,15298 -107463,O=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl,0,0.18595174,17023 -107483,CCN(CC)CCCNC(=O)CSc1nc(C)cc(C)n1,0,0.20381954,15613 -107492,CCOC(=O)C1CCCN(CC(O)COCc2ccc3c(c2)OCO3)C1,0,0.11012502,22303 -107493,Cc1c(-n2c(SCC(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.27548563,10680 -107514,CCn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21,0,0.46539825,3774 -107515,O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1,0,0.63375443,1335 -107536,NC(=O)c1ccc(C(F)(F)F)cn1,0,0.26706982,11202 -107538,O=C1CSC(c2ccncc2)N1Cc1ccccc1,0,0.14323223,20290 -107585,COCCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1,0,0.35532802,6909 -107618,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1Cl,0,0.23557897,13233 -107652,Cc1nc2ccc(NC(=O)Cc3ccccc3F)cc2s1,0,0.27020153,11006 -107665,O=C(COC(=O)/C=C/c1ccco1)Nc1ccc(F)cc1Cl,0,0.11961951,21785 -107678,O=C(CCCCCNC(=O)c1ccccc1)C[N+](=O)[O-],0,0.25520226,11937 -107723,CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C,0,0.6493423,1176 -107747,CCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12,0,0.14966255,19831 -107767,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccccc1,0,0.21466377,14789 -107773,Cc1ccc(C(OCC(O)CNC(C)c2ccccc2)c2ccccc2)cc1,0,0.53047514,2571 -107776,O=P(CCO)(c1ccccc1)c1ccccc1,0,0.2826574,10285 -107785,Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.08996291,23184 -107824,Cc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.21113245,15061 -107838,CC(C)NC(=O)COc1nncc2ccccc12,0,0.17650616,17759 -107851,CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1,0,0.41299206,5040 -107880,COC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.16425385,18705 -107898,CC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2)c1C,0,0.35842195,6790 -107938,O=C(CCNC(=O)c1ccccc1Cl)OCC(=O)c1ccccc1,0,0.15602297,19312 -107962,CCN(CC)c1ccc(C(=O)OCc2c(C)noc2C)cc1,0,0.6341263,1331 -107983,CCN(C(=O)CSc1nnc2nc(C)cc(C)n12)c1ccccc1,0,0.11847021,21853 -108026,COc1cccc(-c2nc(C=O)cs2)c1,0,0.5701506,2041 -108039,NNC(=O)c1ccccc1-n1cccc1,0,0.42587447,4685 -108042,O=C(COC(=O)Cc1ccccc1)Nc1ccc(F)cc1,0,0.14211877,20357 -108047,Cn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21,0,0.50142825,3103 -108059,CCC(CC)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.14948575,19843 -108065,CCCCNC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.11561411,22027 -108066,Cc1noc(C)c1COC(=O)c1cccc(N(C)C)c1,0,0.19204897,16526 -108076,Cc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,0,0.5176006,2814 -108082,CCOC(=O)C1=C(C)NC(=S)N(C=O)C1c1ccccc1,0,0.42597282,4684 -108093,O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1Cl,0,0.16109535,18936 -108096,COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1,0,0.16843128,18387 -108104,COCCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.6243269,1430 -108113,CC1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.40215132,5376 -108120,Cc1ccc(C)n1-c1ccc(C(=O)NN)s1,0,0.34738162,7253 -108129,O=C(COC(=O)/C=C/c1ccccc1)NCc1ccccc1Cl,0,0.17921947,17538 -108160,CC(C)(C)NC(=O)NC(=O)CN1CCCCC1,0,0.14326194,20286 -108163,Cc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1,0,0.3125532,8709 -108171,Cc1c(NP(=O)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.21123444,15054 -108189,CCOC(=O)c1cc(NC(=O)Nc2cc(C)ccn2)c(C)nc1C,0,0.3885102,5800 -108196,O=C1CCCN1CCCNC(=S)Nc1ccccc1Cl,0,0.3292564,7996 -108217,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.18512751,17084 -108221,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1C,0,0.4037408,5318 -108225,COc1ccc(C(C)=O)cc1CSc1ncccn1,0,0.22720881,13879 -108226,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1C,0,0.30646038,9003 -108237,COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC,0,0.5443397,2371 -108256,COCCNC(=O)/C(C#N)=C/c1c(F)cccc1Cl,0,0.43748826,4405 -108272,O=C(OCc1ccc(F)cc1)c1ccc2ccccc2n1,0,0.2669117,11210 -108281,CCOC(=O)c1cc(-c2ccco2)nn1-c1ccc(C)cc1,0,0.3751731,6242 -108334,Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C,0,0.22620602,13952 -108339,COc1ccc(CNC(=O)COC(=O)c2ccccn2)cc1,0,0.16647917,18541 -108368,CCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25524607,11933 -108370,O=C(CN1CCOCC1)Nc1ccc2c(c1)OC(F)(F)O2,0,0.15060438,19755 -108371,CC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.18264917,17298 -108379,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2ncccc12,0,0.616216,1504 -108387,FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12,0,0.3994587,5467 -108396,CCOc1ncccc1C(=O)OCc1c(F)cccc1Cl,0,0.38984597,5766 -108402,N#Cc1ccc(COn2nnc3ccccc32)cc1,0,0.27738148,10575 -108403,CCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1,0,0.22578602,13986 -108492,CC(C)N1C(=O)CSC1c1ccc(Br)cc1,0,0.137699,20665 -108510,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)c1,0,0.0877519,23261 -108566,O=C(CN1CCOCC1)Nc1ccc2c(c1)OCO2,0,0.08960574,23195 -108603,OCCN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1,0,0.4438029,4251 -108607,O=C(CNc1ccccc1)NN=C1CCCC1,0,0.27837235,10515 -108610,O=C(Cn1cnc2ccccc21)Nc1ccc(SC(F)F)cc1,0,0.28104857,10358 -108613,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc2c(s1)CCC(C)C2,0,0.1393402,20556 -108636,CCN(CC)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.2847827,10147 -108664,Cc1cc(C)c(OCC(=O)Nc2nc3ccccc3[nH]2)c(C)c1,0,0.49682158,3186 -108680,CSc1ncccc1C(=O)OCC(=O)c1cccs1,0,0.13539025,20832 -108702,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,0,0.13092227,21091 -108717,CC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl,0,0.6615105,1066 -108727,COc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1,0,0.19534594,16265 -108742,Brc1ccccc1-c1nnc(COc2ncnc3ccccc23)o1,0,0.5316935,2548 -108768,CN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1,0,0.23334962,13428 -108778,C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C,0,0.41344562,5031 -108786,CCCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.19589464,16225 -108787,COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC,1,0.5175985,2815 -108788,NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.22760178,13842 -108803,Cc1ccc(C)c(C(=O)COC(=O)CCCNC(N)=O)c1,0,0.09889405,22821 -108821,COc1ccc(Cc2noc(-c3ccccc3)n2)cc1OC,0,0.26160246,11536 -108824,COc1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)c(OC)c1,0,0.53236246,2535 -108826,COc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.17582846,17811 -108847,COCCN(CCOC)CC(O)COC(c1ccccc1)c1ccccc1,0,0.28876367,9906 -108848,Cc1cc(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1C,0,0.26216644,11500 -108912,CC(NC(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1)N1CCOCC1,0,0.10691667,22476 -108917,Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.85959774,126 -108918,CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)C1CCS(=O)(=O)C1,0,0.074440524,23622 -108934,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1,0,0.41989952,4843 -108958,COc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.31296682,8690 -108977,N#C/C(=C(/O)CCCl)c1ccccn1,0,0.34641498,7298 -108982,CN(C)CC(O)COC(c1ccccc1)c1ccccc1,0,0.15794136,19168 -108993,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.18109143,17410 -109001,Cc1ccc(CNC(=O)NCc2ccccc2)cc1,0,0.26526898,11311 -109015,COCCNC(C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1,0,0.211075,15065 -109028,CCCNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.24948664,12302 -109065,CCOC(=O)c1nc(NCCc2ccccc2)sc1C,0,0.31459036,8616 -109075,CCN(CC)S(=O)(=O)c1ccc(Cl)nc1,0,0.26158017,11537 -109096,CCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.07342642,23649 -109124,CCNC(=O)COC(=O)CCNC(=O)c1cccc(C)c1,0,0.1263076,21379 -109130,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2C(C)COC)c1,0,0.13299072,20958 -109134,CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1,0,0.15960462,19040 -109143,COC(=O)c1sc(S(=O)(=O)NCCCN(C)C)c(C(=O)OC)c1C,0,0.20430166,15574 -109146,Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)c1,0,0.1327855,20975 -109149,COc1ccc(-c2nn(-c3ccccc3)cc2N)cc1,0,0.63461924,1324 -109204,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.19277488,16468 -109227,C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.2460905,12549 -109232,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C(=O)NC(N)=O)C(C)C,0,0.31237793,8716 -109262,C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1,0,0.31437695,8626 -109288,CN(Cc1cccc(F)c1)CC(O)COCc1ccccc1Cl,0,0.3489714,7174 -109347,Cc1cc(C)n2nc(SCCOc3ccc(F)cc3)nc2n1,0,0.32293916,8278 -109354,C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(N)=O,0,0.3642893,6572 -109355,COc1cccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)c1,0,0.18452652,17131 -109365,COc1ccc(OCCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.15278122,19590 -109368,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(C#N)cc2)c1,0,0.2029188,15684 -109373,CCOC(=O)C1CCCN(C(=O)CSc2ccc(NC(C)=O)cc2)C1,0,0.1617174,18894 -109379,CC(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.14867085,19896 -109416,COc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1,0,0.44445547,4239 -109420,Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.13058548,21113 -109421,Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1,0,0.106375806,22502 -109430,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1CCCCC1,0,0.20999026,15144 -109437,COCC(C)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.1428345,20314 -109442,CCOC(=O)N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.26194885,11518 -109460,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.06957383,23722 -109461,COc1cc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc(OC)c1OC,0,0.4995652,3138 -109470,COc1ccc(NC(=O)c2sccc2C)cn1,0,0.34344143,7417 -109474,O=C(NCCc1ccc(F)cc1)c1cc(=O)c2ccccc2o1,0,0.25566113,11902 -109497,CC(C)N=C1NN=C(c2ccc(F)cc2)CS1,0,0.27881524,10487 -109533,COc1ccc(Cl)cc1NC(=O)C(C)N1CCc2ccccc21,0,0.37173092,6338 -109542,COc1ccccc1CNC(=O)/C=C/c1ccc(Br)o1,0,0.32233,8312 -109551,CCc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,0,0.17001791,18248 -109577,CC(C)NC(=O)NC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.11573786,22019 -109580,COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1,0,0.121218,21701 -109593,CN1N=C(c2ccc(F)c(F)c2)CSC1=NCc1ccccc1,0,0.3564756,6867 -109619,CCOC(=O)C1CCCN(c2oc(-c3ccc(F)cc3)nc2C#N)C1,0,0.17306577,18003 -109636,CCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2cccc(OC)c2)c1Cl,0,0.32365176,8246 -109648,O=C(O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1,0,0.26302126,11450 -109655,O=CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.5916902,1775 -109709,CCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1,0,0.11907007,21813 -109731,Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1,0,0.4538018,4017 -109747,COc1ccc(C)cc1NC(=O)CC(NC(C)=O)c1ccccc1,0,0.14508739,20144 -109752,CCc1nnc(NC(=O)c2ccc3ccccc3n2)s1,0,0.53412247,2519 -109758,CC1=C(C(=O)N2CCOCC2)C(c2cc(C)ccc2C)NC(=S)N1,0,0.36943415,6410 -109766,COc1ccc(CCNC(=O)COc2ncnc3ccccc23)cc1,0,0.32536024,8164 -109772,O=C(Cc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.17010716,18239 -109780,NC(=O)C(=O)N/N=C1\CCc2ccccc21,0,0.22757912,13846 -109790,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1129289,22177 -109792,Cc1noc(C)c1N=Nc1ccccc1C(=O)O,0,0.17805931,17638 -109799,CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O,0,0.29138637,9771 -109804,CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.19937669,15946 -109805,CN1/C(=C\C=O)C(C)(C)c2ccccc21,0,0.5232761,2720 -109830,COc1cc(C(=O)OCC(C)=O)ccc1OCc1c(C)noc1C,1,0.17492977,17885 -109843,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cccc(F)c1,0,0.0681989,23748 -109845,Cc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1,0,0.24724665,12453 -109868,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1,0,0.2599824,11636 -109869,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC(C)c2ccccc2)cc1,0,0.48615363,3391 -109874,CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1,0,0.22450335,14083 -109878,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.25123364,12180 -109881,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC(C)(C)C)CC2,0,0.1716698,18114 -109913,O=c1ccc2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2o1,0,0.6328171,1343 -109918,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1,0,0.3671256,6472 -109919,CSc1ncccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.36065045,6698 -109926,CC1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.59588516,1732 -109935,Cc1ccc(C)c(OCc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)c1,0,0.25170177,12146 -109985,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17248921,18043 -110048,COc1ccccc1N1CCN(C(=O)c2cc(C)oc2C)CC1,0,0.39387363,5633 -110050,Cc1ccc(C(=O)N/N=C2\CCCc3ccccc32)c(C)c1,0,0.5358954,2496 -110065,CN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1,0,0.05297207,23917 -110074,CCOc1ccc(S(=O)(=O)NN=C2CCN(C(C)=O)CC2)cc1,0,0.17926165,17535 -110089,CC(=O)c1cccc(NC(=O)C(C)N2CCc3ccccc3C2)c1,0,0.2695131,11057 -110095,COc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OC(F)F,0,0.12419584,21518 -110097,CNc1ncnc2sc(-c3ccccc3)cc12,0,0.58358496,1880 -110119,Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2sc3c(c12)CCC3,0,0.57162064,2021 -110136,CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S,0,0.22405736,14112 -110139,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.18955015,16734 -110140,CSc1ccc(/C=C/C(=O)Nc2ccccc2)cc1,0,0.6114983,1552 -110143,Cc1cc(C)c(OCC(=O)NCC2CCCO2)c(C)c1,0,0.14816605,19932 -110146,CC1CCCC(C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.15563849,19340 -110150,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.07335902,23652 -110159,COc1ccc(OC)c(NC(=O)CCc2c[nH]c3ccccc23)c1,0,0.47996646,3494 -110165,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.19462378,16316 -110190,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1c1cccs1,0,0.3314583,7903 -110237,Cc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1,0,0.20079777,15841 -110242,Cc1ccc(Cl)c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1Cl,0,0.23850413,13038 -110245,Cc1nc(-c2cccs2)sc1C(=O)O,0,0.13395742,20907 -110248,Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(O)c1,0,0.08044293,23482 -110251,COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1,0,0.12781017,21281 -110254,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccccc2OC)cc1,0,0.25702885,11823 -110321,COc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC,0,0.2049174,15521 -110340,COc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1N,0,0.39684755,5559 -110367,CC(=O)NCCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.2141901,14831 -110389,CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-],0,0.33796006,7642 -110416,Cc1ccc2nc(COc3ccc(Cl)cc3)cc(=O)n2c1,0,0.3859559,5881 -110424,C/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1,0,0.122043245,21646 -110440,Nc1nc(CCl)nc(Nc2ccccc2)n1,1,0.83745706,180 -110454,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C,0,0.41957453,4856 -110474,CCOc1ncccc1C(=O)OCC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.44677377,4175 -110476,CCNC(=O)COC(=O)c1cccc(Br)c1,0,0.11061243,22273 -110537,Cc1sc2nc(CN3CCN(c4ccc(O)cc4)CC3)[nH]c(=O)c2c1C,0,0.47548932,3579 -110540,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.16967034,18277 -110542,CN(CC(=O)OCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1,0,0.23318364,13444 -110563,CC1=NN(c2cccc(Cl)c2)C(=O)C1,0,0.17832214,17615 -110577,O=C(O)/C(=C\c1cccs1)c1ccc(F)cc1,0,0.48720852,3374 -110580,OC1CCCN(CC(O)c2ccccc2)C1,0,0.30476767,9093 -110584,CC(=O)N(c1nc(/C=C\C(=O)O)cs1)c1ccccc1F,0,0.3001849,9322 -110606,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1,0,0.22524387,14018 -110644,Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1,0,0.062942676,23812 -110649,Oc1c(C(Nc2nccs2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12,1,0.9044913,58 -110651,COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,1,0.2170401,14602 -110665,CC(=O)C(Cc1ccccc1)NC(=O)CCl,0,0.74350137,526 -110677,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)O,0,0.2340152,13374 -110678,Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C,1,0.37474382,6252 -110680,CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCC1,0,0.19586368,16229 -110697,O=C(CN1CCCc2ccccc21)NCCc1ccc(F)cc1,0,0.19174336,16560 -110704,O=c1ccc2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2o1,0,0.6328171,1344 -110715,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.109346,22343 -110719,COC(=O)c1cccc(NC(=S)NC(C)C)c1,0,0.20664136,15377 -110721,COc1ccc(CN(C)C(=S)Nc2ccc(OC(F)F)cc2)cc1,0,0.31462473,8613 -110726,O=C1CN(C(=O)CNC(=O)c2cccc(Cl)c2)c2ccccc2N1,0,0.25072578,12221 -110733,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.10328777,22645 -110736,CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(C(=O)O)ccc21,0,0.124232255,21514 -110738,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n1,0,0.73427296,563 -110746,Cc1ccc(C(=O)NCC(=O)O)s1,0,0.14558913,20103 -110751,O=C(O)CC(SCC(=O)Nc1ccc(Br)cc1)C(=O)O,0,0.07811653,23542 -110765,Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.15188493,19653 -110773,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)O)cc1,0,0.22034338,14382 -110786,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1O,1,0.84924245,150 -110789,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCc2ccccc21,0,0.26442438,11367 -110809,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,1,0.22390638,14125 -110813,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1,0,0.116290435,21984 -110818,C=CCNC(=S)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.3448586,7357 -110838,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.15496156,19396 -110840,O=C(c1ccc(F)cc1F)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.19258472,16484 -110887,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCCCC2)c1,0,0.12813202,21259 -110903,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.29271713,9699 -110920,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1,0,0.07504178,23605 -110923,Cc1cccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1,0,0.107680365,22429 -110928,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1SC,0,0.1792787,17532 -110942,O=C(COc1cccc2cccnc12)N/N=C/c1ccc(O)cc1,0,0.6236048,1442 -110971,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1C,1,0.4762836,3559 -110981,CCCn1c(C)cc(/C=C(\C#N)C(=O)O)c1C,0,0.44720095,4169 -110994,CC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.3189738,8442 -110998,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.1784877,17599 -111013,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.14654234,20030 -111045,O=C(O)/C=C/C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12743163,21303 -111095,CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.3341683,7794 -111096,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.15593567,19315 -111108,CC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,0,0.22636843,13936 -111125,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1CCOCC1,0,0.38939843,5774 -111160,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C,0,0.28018472,10407 -111209,CC(C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O,0,0.46287748,3833 -111235,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCOCC1,1,0.8231147,220 -111237,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.11519892,22061 -111238,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.2081715,15261 -111314,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.19024056,16683 -111319,NC(=O)COc1ccccc1C(=O)O,0,0.13273008,20981 -111387,COCCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.31655723,8545 -111396,O=C(O)c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.57047546,2034 -111400,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c([N+](=O)[O-])n1,0,0.2604999,11598 -111406,NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.059719555,23859 -111407,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16476512,18661 -111411,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.4344585,4478 -111414,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.4748379,3594 -111427,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.5129121,2895 -111430,CN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.18676963,16950 -111434,CC(C)CCNC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(CCC(C)C)c1=O,0,0.17640075,17766 -111465,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC,0,0.5050013,3050 -111467,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1,0,0.26278806,11463 -111488,COc1ccc(Br)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.42586163,4686 -111502,O=C(O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1,0,0.18186538,17364 -111524,Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)o1,0,0.33516097,7759 -111556,CCC(C)(C)NC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.5607099,2141 -111566,COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1Cl,0,0.4294148,4606 -111590,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.08649294,23301 -111591,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.09910035,22817 -111610,CCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1,0,0.25182244,12137 -111618,Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.055590894,23894 -111625,COc1ccccc1NC(=O)/C=C/C(=O)O,0,0.20680468,15367 -111653,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1Br,0,0.373559,6288 -111683,COc1ccc(C(=O)Nc2ccc3cn[nH]c3c2)c(OC)c1,0,0.37100562,6365 -111686,CSCCC(NC(N)=O)C(=O)Nc1ccc(C)cc1,0,0.15466988,19419 -111709,CN(CC(=O)Nc1ccccc1-c1ccccc1)Cc1ccccc1Cl,0,0.44731256,4163 -111718,CCCCN(C(=O)COc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.087179914,23280 -111724,CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O,0,0.23402345,13372 -111726,COCC(C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.11209231,22216 -111742,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.09269361,23073 -111770,C/C(CCC(C)C)=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.32302493,8273 -111771,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C,0,0.6031235,1645 -111782,Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,0,0.090704314,23147 -111784,O=S(=O)(NCc1ccccn1)c1cc(C(F)(F)F)ccc1Cl,0,0.26487243,11338 -111800,CCOc1ncccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.28297216,10262 -111806,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.38397244,5945 -111822,Nc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n[nH]1,0,0.18406498,17168 -111824,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.09842122,22843 -111842,CC(=O)N(c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.33596572,7730 -111856,COCCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.1597036,19033 -111864,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.16998063,18253 -111872,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl,0,0.21256807,14961 -111907,CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1,0,0.35225862,7034 -111911,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2367846,13146 -111929,Cc1cccc(-n2c(O)c(C=Nc3cc(O)ccc3C)c3ccccc3c2=O)n1,0,0.691175,839 -111950,Fc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.34745625,7249 -111968,Cc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)n1,0,0.47077808,3678 -111969,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.268003,11149 -111975,COCCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.09433392,23005 -111977,O=C(COc1ncnc2ccccc12)NCCc1ccc(F)cc1,0,0.27120128,10942 -111993,CC(OC(=O)C1=COCCO1)C(=O)Nc1ccccc1C#N,0,0.19804306,16069 -112001,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17280209,18020 -112023,CC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1,0,0.19955483,15932 -112024,O=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCCCC1,0,0.08693346,23286 -112031,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1,0,0.16462053,18670 -112035,COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.30424914,9122 -112053,CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1,0,0.28779247,9972 -112064,Cc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.29656643,9495 -112080,Cc1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.20243113,15719 -112111,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(N)=O)c1C,0,0.14828016,19922 -112114,CC(C)(C)NC(=O)NC(=O)CSc1ncccn1,0,0.12602866,21396 -112130,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.14506833,20146 -112133,Oc1ccc(/C=N/Nc2ccccc2)cc1,0,0.6141295,1520 -112141,CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11708348,21933 -112142,Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,0,0.2838662,10209 -112185,COc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.14059156,20478 -112238,Cc1ccc(C(=O)N/N=C2\CC3CC=CC23)c(C)c1,0,0.30580702,9036 -112332,CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)Cc1ccc(C(F)(F)F)cc1,0,0.27303728,10828 -112335,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.2984355,9403 -112347,Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18432625,17157 -112348,COc1ccccc1CNC(=O)CSc1nc(C)cs1,0,0.12596601,21401 -112361,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.3337576,7809 -112369,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O,0,0.19364631,16398 -112389,CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.23483661,13292 -112414,Nc1ccc2nc(N3CCOCC3)sc2c1,0,0.37007117,6392 -112456,O=C1CN(C(=S)Nc2ccccc2Cl)CCN1,0,0.11610696,21994 -112461,CCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.25526085,11931 -112480,CC(C)n1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.12198097,21653 -112483,FC(F)(F)c1cccc(-c2nn[nH]n2)c1,0,0.20938633,15178 -112521,O=C(CCSc1ccc(Cl)cc1)NCc1ccncc1,0,0.15574643,19333 -112526,COc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.19095743,16620 -112528,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1C,0,0.21264125,14952 -112530,CCN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCCCC1,0,0.3422551,7473 -112537,CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O,0,0.48235735,3457 -112552,CC(C(=O)NCC1CCCCC1)N(C)Cc1cccc(Cl)c1,0,0.18947098,16738 -112564,O=C(Nc1nc(-c2cccs2)cs1)c1ccco1,0,0.3065079,8999 -112583,COc1ccc(N2C(=O)C(F)(F)C2c2ccc(C)cc2)cc1OC,0,0.50395274,3062 -112588,Cc1cc(C)n2cc(CSc3ncn[nH]3)nc2n1,0,0.19844057,16021 -112591,CC(=O)N1CCN(CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1,0,0.15532568,19367 -112625,Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C,0,0.18234468,17322 -112648,CC(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(F)cc1,0,0.23439367,13337 -112655,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.09465784,22990 -112657,Cc1nn(C)c(C)c1/C=C/C(=O)O,0,0.25857586,11716 -112662,COc1cc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc(OC)c1,0,0.3630547,6613 -112689,CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2ccsc2=N)cc1,0,0.16807395,18414 -112695,CS(=O)(=O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.2902609,9827 -112703,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccc(Br)c1,0,0.21433225,14816 -112710,CC(=O)Nc1ccc(-c2csc(NC(C)c3ccccc3)n2)cc1,0,0.36898702,6422 -112733,CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1,0,0.19118534,16604 -112755,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1,0,0.53741086,2472 -112771,CNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.41625652,4957 -112785,CC(C)c1ccccc1-n1cc[nH]c1=S,0,0.19196986,16534 -112788,O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CCCC1,0,0.08475083,23361 -112799,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c(OC)c1,0,0.22731006,13868 -112831,O=Cc1sc(Nc2ccccc2)nc1Cl,0,0.6403293,1271 -112884,COc1cc(OC)c(NC(C)C(=O)N2CCCC2)cc1Cl,0,0.296145,9514 -112926,CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)nnc1-c1ccncc1,0,0.15071934,19750 -112932,COc1ccc(Cl)cc1C(=O)NNC(=O)CCNC(C)=O,0,0.10637323,22503 -112954,CN(C)CC(C)(C)CNC(=O)c1cc(Br)cc(Br)c1O,0,0.38393843,5948 -112960,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.11388667,22123 -112972,CCCS(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.26837027,11131 -112983,CC(C)CCNC(=O)NC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.09557718,22958 -113003,CC(C)CC(CC(C)C)=NNC(=O)c1ccc2c(c1)OCO2,0,0.32672286,8111 -113039,Cc1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1,0,0.5543687,2219 -113054,CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.182429,17313 -113055,COc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.30950427,8840 -113056,COc1ccc(C)cc1NC(=O)Cn1cnnn1,0,0.18560608,17048 -113072,Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1,0,0.35775134,6819 -113085,C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.54843694,2308 -113087,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1,0,0.34530303,7335 -113097,Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F,0,0.14391446,20239 -113101,C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccs1,0,0.39205116,5687 -113115,Cc1ccccc1-c1noc(-c2ccccc2C(=O)O)n1,0,0.19822316,16047 -113130,CCC(NC(=O)CCl)c1ccc(C)cc1,0,0.8774918,100 -113150,COc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1,0,0.27072892,10967 -113153,CN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.1492281,19858 -113159,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1,0,0.24468933,12644 -113161,CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.26475286,11347 -113188,COc1cccc(/C=C(\C(=O)O)c2ccccc2)c1,0,0.5606066,2143 -113225,NS(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1Cl,0,0.16876581,18357 -113240,COc1cccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)c1,0,0.55011207,2286 -113253,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.19634813,16191 -113267,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c(OC)c1,0,0.078180924,23540 -113306,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccccc1F,0,0.14427173,20209 -113308,CCOc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1,0,0.76714844,416 -113313,Cc1ccc(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C,0,0.44302338,4271 -113335,COCCNC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.5131975,2888 -113337,FC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.32570487,8150 -113343,CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1,0,0.13763326,20671 -113353,O=C(/C=C/c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.36191264,6660 -113356,O=C1CCCC(O)=C1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31418204,8638 -113357,CC1(C)CC(=O)C(N=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)=C(O)C1,0,0.2118614,15005 -113386,COc1cc(OC)cc(C(=O)NC(C(=O)O)C23CC4CC(CC(C4)C2)C3)c1,0,0.27031642,10996 -113414,CC(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.2654654,11294 -113425,O=C1CS/C(=C/C(=O)c2cccc(Cl)c2)N1,0,0.43979332,4357 -113426,CN(C)CC(C)(C)CNC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,0,0.21811256,14522 -113432,CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1F,0,0.19425452,16345 -113435,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.6432453,1239 -113438,CCOc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1,0,0.3552999,6910 -113444,Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.6750741,961 -113446,CCOC(=O)N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.23154171,13555 -113452,Cc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2C)cc1,0,0.13897344,20575 -113459,CSCCC(NC(=O)COc1cccc2ccccc12)C(=O)O,0,0.13980971,20532 -113466,CC(=O)N(Cc1ccc(Br)cc1)c1ccccc1C(=O)O,1,0.11542434,22037 -113488,CSc1ccccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.06124708,23840 -113489,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.24928726,12313 -113492,CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C,0,0.32759294,8074 -113496,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(N)=O)ccc1Cl,0,0.08608673,23316 -113515,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CSCC(=O)O)CC2,0,0.10242306,22680 -113563,O=C(O)c1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)cc1,0,0.5112399,2921 -113592,COc1cc(/C=N/Nc2cccc(C)c2)cc(Br)c1O,0,0.62432146,1431 -113651,COc1ccc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.18892479,16783 -113658,CN(CC(=O)OCC(N)=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.2147626,14780 -113681,CCc1ccc(-c2nc(N)sc2C)cc1,0,0.3588042,6769 -113718,COc1ccc(NC(=O)Cn2c(NCC(C)O)nc3ccccc32)cc1Cl,0,0.46054986,3878 -113726,CCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.34396508,7397 -113730,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccco1,0,0.250815,12213 -113745,O=C(OCC(=O)c1ccccc1Br)c1ccncc1,0,0.12876444,21222 -113768,CC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.10560624,22541 -113773,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C,0,0.23306552,13453 -113797,CN(C)/N=C/c1ccc(/C=N/NC(N)=S)o1,0,0.75707406,460 -113847,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(c2ccccn2)C2CCCCC2)cc1,0,0.41590494,4969 -113856,O=c1[nH]c(CN2CCOCC2)nc2cc(Cl)ccc12,0,0.31949252,8418 -113857,CC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O,0,0.26032832,11614 -113880,CCn1c(O)c(N=NC(=S)NCC2CCCO2)c2ccccc21,0,0.33345276,7821 -113889,CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.53844494,2456 -113890,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O,0,0.122284554,21632 -113898,Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCC1,0,0.06873905,23737 -113899,CC(C)(C)NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.060447097,23849 -113918,Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.13377164,20916 -113940,Cc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.41060174,5115 -113964,C=CCN1C(=O)C(Cc2ccc(SC(F)F)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.23975097,12949 -113975,Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.16551133,18600 -113983,Oc1ccccc1N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.3306855,7936 -113999,O=C(O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.10700079,22470 -114003,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C,0,0.08584098,23327 -114009,CC1=C(Cl)C2=NS(=O)(=O)CCN2C=C1Cl,0,0.27835593,10516 -114027,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2N)cc1,0,0.35087058,7092 -114032,Cc1ccc(C2=CSC3=NS(=O)(=O)CCN23)cc1,0,0.24251717,12764 -114059,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.14465001,20177 -114080,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.28623703,10058 -114099,O=C(O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.21468042,14787 -114127,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.12071935,21730 -114143,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.18739499,16893 -114144,CN1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.14292121,20311 -114150,Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n1,0,0.10821071,22403 -114167,CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.26987526,11029 -114175,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)nc3[N+](=O)[O-])CC2)c(C)c1,0,0.17115577,18164 -114179,CC1C(Br)C(=O)NC(=O)N1Cc1ccccc1,0,0.292872,9690 -114194,Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2)c1C#N,0,0.14506501,20147 -114215,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1,0,0.15735559,19218 -114217,O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21,1,0.9335656,35 -114234,CC(Sc1nncn1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.09801185,22865 -114235,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.25785348,11776 -114252,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NCC(C)C,0,0.24610318,12546 -114289,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.11612922,21992 -114297,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1,0,0.10687554,22479 -114308,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C)CC2)c(C)c1,0,0.1285734,21235 -114316,CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.102410294,22681 -114322,C=CCNC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.13453189,20878 -114341,CCOc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)cc1,0,0.2957014,9538 -114383,CC(=O)CCc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.5225432,2731 -114396,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.10647331,22498 -114448,CC1CC(C)CN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1,0,0.15565418,19338 -114455,O=S(=O)(c1ccccc1)N1CC=C(c2ccccc2)CC1,0,0.27971753,10440 -114496,CCC(C)NC(=O)COC(=O)c1ccc(Cl)cc1O,0,0.17597762,17799 -114507,COc1ccc(Cl)cc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1,0,0.30342472,9166 -114513,CC(C)(C)c1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1,0,0.24112701,12881 -114531,CCN(C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)C1CCS(=O)(=O)C1,0,0.15418455,19463 -114545,CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.3241675,8222 -114580,COc1cc(NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.6570222,1102 -114584,COCCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0,0.6124508,1538 -114600,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1OC(F)F,1,0.39120123,5724 -114603,O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,0,0.25656706,11845 -114606,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.09383477,23031 -114624,Clc1ccc(-c2nc(/C=N/N3CCOCC3)c3ccccn23)cc1,0,0.5450077,2364 -114631,Cc1ccc2nc(C)cc(C(=O)Nc3nccs3)c2c1,0,0.5972577,1713 -114638,CCCCNC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.17942269,17515 -114654,Cc1cccc(C(=O)NC(C(=O)Nc2ccccc2N2CCOCC2)C(C)C)c1,0,0.1858208,17034 -114669,COc1ccc(-c2n[nH]c(=S)n2N)c(OC)c1,0,0.22749205,13856 -114676,O=C(O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.12422679,21517 -114682,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(C)cc1,0,0.2057797,15447 -114689,O=C(O)Cc1csc(-c2ccc(F)cc2)n1,0,0.19022559,16684 -114691,CCC(C)NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.14614303,20056 -114715,COc1cc2c(cc1OC)C(c1cccs1)N(C(=S)NC(C)C)CC2,0,0.43629575,4434 -114728,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.33781683,7648 -114731,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Br,0,0.3250189,8180 -114738,CN(Cc1ccccc1NCC(=O)Nc1ccccc1C#N)C1CCCCC1,0,0.33852497,7620 -114743,CCCN(CCC)C(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.21056364,15108 -114763,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)O)cc1,0,0.38246888,6001 -114775,Cc1ccc(NC(=O)c2cccnc2)cc1S(=O)(=O)N(C)C,0,0.22629893,13942 -114788,COc1ccc(CC(=O)Nc2cccc3ncccc23)cc1OC,0,0.5867172,1845 -114817,N#Cc1ccc(OCC(=O)N/N=C(\CCC(=O)O)c2cccs2)cc1,0,0.1987298,16000 -114863,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.114560485,22093 -114871,O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.1453669,20127 -114873,CCOC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(C(=O)O)cc1,0,0.31171447,8748 -114888,COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)cc1,0,0.16296256,18799 -114891,CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C,0,0.3967016,5561 -114895,CCOCCCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1,0,0.21325606,14901 -114901,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2)c(=O)n(C)c1=O,0,0.24729662,12448 -114927,O=c1[nH]c(/C(Cl)=C/c2cccc(F)c2)nc2cc(C(F)(F)F)ccc12,0,0.74294364,532 -114931,Cc1ccc(CNC(=O)c2ccc(N(C)C)cc2)cc1,0,0.28648174,10048 -114948,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2N)c1,0,0.061782714,23834 -114985,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccco1,0,0.37562662,6224 -115049,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncs1,0,0.1675511,18469 -115059,COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1,0,0.24230206,12783 -115061,COc1ccccc1CC(=O)NCC(c1ccco1)N1CCCCC1,0,0.1723632,18059 -115066,CSc1ccc(CN(C)C(C)C(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.17170148,18109 -115079,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c1,0,0.3485804,7190 -115089,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccs3)oc2C)cc1OC,0,0.07360214,23643 -115090,Cc1nc2nc(C)c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(C)n2n1,0,0.18839493,16828 -115105,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.21789497,14538 -115108,COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.123945534,21535 -115113,CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.15333706,19543 -115162,CCn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21,0,0.39360726,5639 -115181,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21,0,0.41014528,5134 -115182,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1OC,0,0.1475321,19980 -115223,C=CCc1ccccc1OCC(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2806451,10377 -115239,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.098453596,22842 -115249,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1,0,0.12959248,21165 -115264,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1O,0,0.54962075,2291 -115321,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2611952,11555 -115333,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.11532665,22050 -115334,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2,0,0.20838635,15245 -115343,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.30920613,8860 -115371,CCOC(=O)N1CCN(c2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1,0,0.29964387,9353 -115391,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC,0,0.2353735,13249 -115395,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(OC)cc2OC)C3C1=O,0,0.09213845,23093 -115403,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1,0,0.29286417,9691 -115409,CCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.85751206,129 -115411,CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC,0,0.31313887,8679 -115412,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)cc1,0,0.5896579,1802 -115429,COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S,0,0.22513165,14026 -115443,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.17387061,17941 -115456,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1,0,0.12782186,21277 -115486,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1,0,0.15967084,19035 -115565,C=CCc1cc(OC)ccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1,0,0.22732635,13865 -115593,O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2,0,0.2459306,12562 -115608,COc1cccc2cc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)oc12,0,0.40354696,5333 -115609,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1,0,0.14651248,20033 -115639,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F,0,0.24867041,12361 -115646,CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.30035654,9310 -115675,CCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.15188044,19654 -115701,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)o2)cc1,0,0.5423822,2396 -115729,CN(Cc1cc(=O)n2ccsc2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.38305965,5982 -115739,COCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.19822855,16046 -115748,CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.43070868,4574 -115753,COc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1,0,0.22353707,14153 -115779,O=C(COc1ccc(Br)cc1F)N1CCN(c2ncccn2)CC1,0,0.1439047,20240 -115835,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.17329146,17986 -115836,COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C(N)=O)CC3)C2c2ccc(F)cc2)cc1,0,0.13304642,20956 -115875,Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C,0,0.27171367,10906 -115880,CCCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1,0,0.057990097,23878 -115895,CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1,0,0.25105017,12187 -115899,CC(=O)c1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1,0,0.17458631,17901 -115901,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.20522252,15495 -115919,CC(=O)NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.15222876,19633 -115938,CC(=O)N1CCC[C@H]1C(=O)O,0,0.16683733,18515 -115950,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1,0,0.3061369,9019 -115980,COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.37949616,6088 -116008,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O,0,0.1020683,22698 -116015,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.24971063,12285 -116035,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc(OC)c1OC,0,0.2912907,9776 -116040,COc1cc2c(cc1OC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O,0,0.61257696,1535 -116044,CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.22039121,14379 -116076,CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)s1,0,0.28942052,9866 -116111,Oc1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.26807776,11143 -116118,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12,0,0.18434127,17156 -116152,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N)ccc1OC(F)F,0,0.4243805,4721 -116162,COc1cccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)c1,0,0.48241875,3456 -116188,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.2672546,11192 -116206,COc1ccc(OC)c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1,0,0.43700266,4418 -116232,O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.32396165,8231 -116269,Cn1c(SCC(=O)Nc2cccnc2)nnc1-c1ccccc1F,0,0.1911124,16613 -116298,CCN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1,0,0.24893036,12342 -116316,NC(=O)NC(=O)COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.101143256,22731 -116361,CCNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.2530376,12074 -116367,Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1,0,0.28883794,9902 -116372,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1783888,17607 -116398,Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1,0,0.33994386,7564 -116401,C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C,0,0.08106121,23467 -116410,Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2CCCO)n1,0,0.22181737,14267 -116461,COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1,0,0.4193908,4864 -116471,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.35675642,6854 -116502,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C,0,0.4246954,4713 -116549,COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C,0,0.225412,14007 -116559,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC,0,0.08342527,23397 -116560,CCCNC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.10501824,22568 -116564,Cc1ccc(-n2ncc3ccccc3c2=O)cc1Cl,0,0.5361179,2491 -116567,O=C(COc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15987498,19023 -116663,Cc1c(Cl)cnc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c1Cl,0,0.13848035,20608 -116699,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)/C(C#N)=C(\C)N)c1,0,0.14502554,20149 -116745,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.20131399,15803 -116786,N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N,0,0.3363944,7704 -116824,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.21496244,14765 -116846,O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc2c(c1)OCO2,0,0.17796507,17640 -116878,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.13732526,20697 -116927,CCOc1ccccc1OCCC(=O)OCC(=O)c1ccc[nH]1,0,0.18040097,17456 -116944,S=c1nc(-c2cc(Cl)ccc2Cl)[nH][nH]1,0,0.5012106,3108 -116948,CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)nc2)cc1,0,0.3079396,8928 -116949,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2F)s1,0,0.078247294,23535 -116973,CC(=O)Nc1ccc(NC(=O)COc2ncnc3ccccc23)cc1,0,0.2308999,13598 -116994,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OCC)c1C,0,0.22758697,13845 -117008,CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1,0,0.13810623,20640 -117015,Nn1c(=O)[nH]c2ccccc2c1=O,0,0.35743275,6829 -117054,CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.117218606,21931 -117055,NC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.18313749,17250 -117095,Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F,0,0.119157396,21808 -117099,COC(=O)c1ccc(C(c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2673544,11187 -117137,C/C(=N\NC(N)=O)c1ccc(-n2ccnc2)cc1,0,0.39232606,5678 -117159,CC(C)(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.40773326,5196 -117163,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.18452278,17132 -117180,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1,0,0.44398612,4248 -117243,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,0,0.237617,13097 -117283,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccccc2)c(=O)[nH]c1=O,0,0.114891864,22077 -117289,CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.2202503,14388 -117299,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21,0,0.38481894,5914 -117303,Cc1ccc(C)c(NC(=O)C(Sc2cccc[n+]2[O-])c2ccccc2)c1,0,0.4136147,5026 -117310,Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.42440957,4718 -117338,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)cc1,0,0.3863239,5874 -117339,CCCOc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.22753794,13853 -117345,CCOc1ccc(S(=O)(=O)N(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.37529585,6239 -117351,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2cccc(Br)c2)no1,0,0.26865342,11112 -117372,CCOc1cccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)c1,0,0.2047036,15541 -117376,CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC(C)C)N1,0,0.36341298,6597 -117394,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1,0,0.8013284,284 -117411,Cc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.09512896,22975 -117418,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(Br)cc1,0,0.14319658,20292 -117420,COc1cc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC,1,0.76873404,411 -117426,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCC#N,0,0.10821201,22402 -117431,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O,0,0.273588,10790 -117435,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.14081071,20452 -117439,Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.1354207,20830 -117451,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CCC2,0,0.7312982,583 -117454,CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)C1c1cccnc1,0,0.6807145,926 -117461,CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,0,0.2225583,14220 -117489,Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.21973953,14417 -117491,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2F)n(C)c1=O,0,0.11775868,21893 -117496,CCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.214771,14779 -117499,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(OC)c2OC)cc1C,0,0.35715604,6838 -117500,COc1ccc(OC)c(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1,0,0.22970052,13690 -117521,CCOc1ccccc1-n1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.46538317,3775 -117554,CCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1,0,0.23165388,13548 -117572,CCOc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(Br)cc2)ccc1O,0,0.41216666,5065 -117574,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1Cl,0,0.5635788,2104 -117587,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1,0,0.094675906,22988 -117616,O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1,0,0.4991106,3148 -117632,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1F,0,0.15700684,19243 -117651,CC(C)Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.15046328,19771 -117704,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1,0,0.1486661,19897 -117705,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.07696659,23568 -117713,COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccc3F)CC2)n1,0,0.46426812,3799 -117738,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1,0,0.17792231,17645 -117748,Cc1ccc(CNCC(=O)Nc2ccc(C)cc2Br)cc1,0,0.25069502,12223 -117760,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)O)cc1,0,0.074250035,23629 -117762,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1,0,0.21397933,14854 -117764,O=C(N/N=C/c1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.2586187,11709 -117780,Cn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.37120277,6358 -117803,O=C(O)c1ccc2c(=O)[nH]c(CCl)nc2c1,0,0.7243223,625 -117811,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1,0,0.52448046,2687 -117824,COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,0,0.6237235,1439 -117838,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0,0.3310442,7918 -117845,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.24726519,12451 -117849,COc1cc(OC)c2c(c1O)OC(c1ccccc1)CC2=O,0,0.5321452,2540 -117887,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)[C@@H](CCCO)[C@H](OCC)O1,0,0.09671867,22915 -117902,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.19160748,16573 -117904,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)[C@@H](CCCO)[C@H](OCC)O1,0,0.25411087,12012 -117911,O=C(NC1CC1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.09198167,23095 -117930,NC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.08034764,23487 -117950,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.10506218,22564 -117962,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.1252689,21448 -117967,O=C(Nc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.16370167,18741 -117972,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.28519,10119 -117988,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.27997306,10429 -117994,O=C(NC1CC1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.07007003,23711 -117998,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.19397473,16365 -118010,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.4760153,3563 -118011,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.19013098,16692 -118015,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.2175232,14558 -118020,CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCCCCO)C1,0,0.11101002,22259 -118029,C#CCNC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1,0,0.23060568,13612 -118041,NC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.12867574,21231 -118044,NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.10364266,22635 -118051,Fc1cccc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)c1,0,0.19422123,16349 -118084,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.2547975,11959 -118120,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.62857187,1386 -118143,CCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N,0,0.18780862,16872 -118153,COc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1,0,0.52565163,2665 -118154,Nc1cccc2c1C(=O)N(C(=O)c1cccc(Cl)c1Cl)C2=O,0,0.6873265,871 -118175,Cc1nc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c2c(C)c(C)sc2n1,0,0.30385044,9143 -118188,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.26943058,11064 -118192,CCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.09339862,23047 -118221,N#Cc1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.16010667,19001 -118224,Nc1ccc(S(=O)(=O)[O-])c[nH+]1,0,0.2672242,11193 -118228,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)ccc12,0,0.22458714,14075 -118230,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.50071996,3115 -118245,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1,0,0.6382828,1288 -118252,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12,0,0.09015327,23175 -118256,CS(=O)(=O)c1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1,0,0.36154154,6669 -118262,O=C(COC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.2142173,14828 -118278,Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(Cl)cc2)s1,0,0.39573032,5584 -118281,CC(C)c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.29626322,9508 -118289,Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.24149181,12846 -118296,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.17447378,17912 -118311,Cc1ccc(NC(=O)COc2ccc(Br)cn2)cc1,0,0.31310716,8682 -118324,Cc1cc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)no1,0,0.44347095,4260 -118339,N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.1370295,20718 -118358,Cc1cc(C(=O)NCCC(C)C)c2ccccc2n1,0,0.32500848,8181 -118369,NC(=O)c1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1,0,0.15072636,19749 -118381,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18194732,17359 -118401,CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.11648604,21967 -118405,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCCO)cc1,0,0.3998528,5455 -118431,CC1CCCC(NC(=O)CCC(=O)c2ccc(F)cc2)C1C,0,0.07209874,23666 -118437,O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nn1cnnc1,0,0.23165394,13547 -118440,Cn1c(N)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.11532564,22051 -118453,O=C1OCC(CO)(CO)N=C1NNc1ccccc1[N+](=O)[O-],0,0.19754934,16100 -118457,COc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C,1,0.20745498,15311 -118488,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2C#N)c(=O)[nH]c1=O,0,0.2907997,9797 -118505,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,0,0.5209682,2761 -118511,CCc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1,0,0.07170886,23677 -118535,C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1,0,0.2118133,15012 -118536,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(Cl)cc1,0,0.22527063,14016 -118558,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1,0,0.11107614,22256 -118560,O=C(CCCC(=O)N/N=C/c1ccccc1C(=O)O)N/N=C/c1ccccc1C(=O)O,0,0.30582032,9035 -118644,Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn12,0,0.23320815,13442 -118682,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1,0,0.12690231,21336 -118690,CCOC(=O)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2073443,15320 -118693,CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.10694165,22473 -118701,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1,0,0.40750584,5205 -118707,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.24043594,12915 -118721,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.12915513,21193 -118767,CC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O,0,0.07811387,23545 -118775,CCOC(=O)c1nc2ccccc2c(=O)[nH]1,0,0.2094754,15172 -118779,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C,0,0.11468104,22086 -118786,CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1,0,0.35835373,6791 -118799,O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.4204047,4828 -118848,Oc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)[nH]n1,1,0.6686679,1004 -118855,CCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2,0,0.373442,6294 -118871,N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2o1,0,0.7541516,476 -118878,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccncc1,0,0.14221492,20348 -118908,COc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2cc(C)cc(C)c2)ccc1O,0,0.6676488,1014 -118935,CC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O,0,0.18241175,17316 -118954,O=C(CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1,0,0.13622472,20777 -118957,COc1ccccc1C(O)c1nccn1C,0,0.31377593,8653 -118975,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(O)c1,0,0.11319768,22168 -118992,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1,1,0.95219105,17 -118994,COc1ccc(CC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.25206465,12127 -118998,C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1,0,0.4448858,4224 -119011,O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1,0,0.5274669,2636 -119021,Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.13593885,20795 -119048,O=C1C(Cl)=C(Nc2ccc(O)cc2)C(=O)c2ccccc21,0,0.9135582,51 -119056,CCOC(=O)C(=O)NNc1ccccc1OC,0,0.23185346,13532 -119057,CCCc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1,0,0.15018497,19789 -119063,COc1ccccc1NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.42064345,4818 -119068,COP(=O)(OC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.3757567,6220 -119076,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc(OC)c1OC,0,0.53863895,2452 -119089,COc1cc(/C=N\Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O,0,0.6994671,778 -119092,CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O,0,0.29488403,9581 -119112,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccs2)c1,0,0.45628822,3966 -119114,C#CCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.39593711,5578 -119122,CCOC(=O)c1sc(NC(=O)c2ccccc2C(=O)O)c(C(=O)OCC)c1C,0,0.23638763,13174 -119124,COc1cc(Br)c(Br)cc1N,0,0.37051108,6376 -119139,CC(=O)NC(CC(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.10088392,22744 -119161,COc1ccc(NC2=CC(c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.5885439,1810 -119165,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccncc3)CC2)cc1,0,0.10435657,22604 -119180,CC1CCC/C(=C\Nc2ccc(C(=O)O)c(O)c2)C1=O,0,0.37637383,6197 -119205,COc1cccc(C(O)c2cnc(C(C)C)n2C)c1,0,0.37905174,6110 -119210,CC(C)c1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.2189189,14473 -119245,Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.41869098,4879 -119251,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1ccc(F)cc1,0,0.44745442,4161 -119282,CC(C)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,0,0.057432007,23884 -119296,CC(C)Oc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.5529057,2234 -119306,CN(C)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.21549696,14724 -119310,C=CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.36310214,6611 -119340,CC1(C)CC(=O)/C(=N/Nc2ccc(Cl)cc2)CO1,0,0.35454786,6939 -119343,CCOC(=O)c1c(N=CN(C)C)c2cc([N+](=O)[O-])cnc2n1C,0,0.42438245,4719 -119379,O=[N+]([O-])c1cc(-n2cnnn2)c(O)c([N+](=O)[O-])c1,0,0.52820396,2620 -119383,O=C(O)c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1,1,0.8763034,102 -119386,O=C(O)c1cccc2nc3ccccc3nc12,1,0.33229703,7870 -119398,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccco1,0,0.31743714,8511 -119403,CC(C)Cn1cnc2c(c1=N)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)O2,0,0.19686797,16154 -119409,CC(=O)C1C(c2ccc([N+](=O)[O-])cc2)c2c(noc2C)CC1(C)O,0,0.3871628,5849 -119431,Cc1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)c1,0,0.19999504,15903 -119432,CCCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21,0,0.3778284,6145 -119442,Cc1ccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)cc1,0,0.6999769,776 -119491,Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)cnn1C,0,0.705949,735 -119497,CCCCCC1CCC(c2ccc(/C(N)=N/O)cc2)CC1,1,0.24013896,12930 -119501,CCOC(=O)CNc1nc(Cl)nc(N2CCCCC2)n1,0,0.24752326,12424 -119518,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)c1,0,0.70575947,736 -119520,CCOC(=O)c1ccc(CSC(=N)N)o1,1,0.11730253,21926 -119549,CC1=C([N+](=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1C,0,0.38082632,6047 -119553,O=S1(=O)CCC(NC(=S)Nc2ccccc2)C1,1,0.2538644,12028 -119568,CC(SC(=S)N1CCCCC1)C(=O)c1cc(Br)ccc1O,0,0.2006513,15858 -119572,Cc1cccc(-n2c(O)c(C=Nc3ccccc3O)c3ccccc3c2=O)n1,0,0.74422514,521 -119573,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1,0,0.6230262,1451 -119585,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.34215078,7479 -119587,N=c1c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccccc1,0,0.7771092,376 -119594,C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2)o1,1,0.25500855,11950 -119601,CCN(CC)c1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12,0,0.49932927,3144 -119604,Cc1nn(-c2ccccc2)c(N)c1N=O,0,0.3997871,5460 -119608,COc1ccccc1-c1ccc(/C=N/O)o1,0,0.7313368,582 -119614,CC1CC(O)C(C)CN1,0,0.3074006,8950 -119618,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1,0,0.52335304,2714 -119636,CCOP(=O)(Cc1ccc(C#N)o1)OCC,0,0.23681188,13145 -119643,COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CN1CCOCC1,0,0.5361357,2490 -119644,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1,0,0.44866842,4133 -119662,CCCC1CC(C#N)N(N(C)C)C1=C(C#N)C#N,0,0.15724257,19229 -119665,N#Cc1c(Cl)nc2c(c1C#N)CCCC2,0,0.50668496,3009 -119676,CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)OC,0,0.13273706,20978 -119715,CC(C)Oc1ccc(CCC(=O)NNC(=S)Nc2ccccc2)cc1,0,0.26699588,11206 -119721,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N,0,0.5010564,3111 -119723,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.05948849,23863 -119726,CCCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCCC)C2=O)SC1=S,0,0.2535577,12047 -119727,COc1cc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)cc1OC,0,0.32277638,8283 -119729,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.14884606,19883 -119730,O=C(O)CSC(=S)N1CCCC1,0,0.11386095,22124 -119738,CC(=O)/C(N=Nc1ccc(C(=O)O)cc1)=C(\C)O,0,0.17010991,18238 -119752,Cc1ccc(CCNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)cc1,0,0.3364643,7701 -119760,CC(C)CCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.23462236,13317 -119770,COc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1,0,0.43752304,4403 -119771,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1cccc(Br)c1,0,0.4212685,4796 -119793,C/C(=N/NC(=O)c1ccccn1)c1ccc(O)cc1,0,0.67851925,941 -119796,CC(C)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.45850587,3921 -119799,CCOP(=O)(OCC)C(NC(=O)NC)C(N)=O,0,0.3093728,8849 -119800,CCCCNC(=O)NC(C(N)=O)P(=O)(OCC)OCC,0,0.29141942,9765 -119801,COc1ccc(CCNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.36385402,6583 -119802,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.36612326,6504 -119805,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.10324249,22649 -119839,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.050740696,23935 -119870,Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1,0,0.20060508,15862 -119874,COc1ccc(N=C(C)c2sc3ccccc3c2O)cc1,0,0.7001852,774 -119878,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.26616028,11259 -119890,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.14958267,19838 -119909,CCCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.2463418,12520 -119910,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cccc(F)c2)=NO1,0,0.30133268,9262 -119913,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.12429708,21512 -119941,CCCCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12,0,0.5966382,1721 -119954,Cc1ccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)o1,0,0.48319003,3440 -119979,COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccco1,1,0.14457709,20183 -119982,N/C(=N\OC(=O)COc1ccccc1)c1ccncc1,0,0.25640208,11858 -120015,O=Cc1[nH]c2ccccc2c1N(C(=O)CCl)c1ccccc1,0,0.8881376,84 -120024,O=C(c1ccccc1F)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.16443159,18685 -120025,CC(=O)OC1CC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=NO1,1,0.41473493,4997 -120042,C#CCOc1ccccc1C(N)=O,0,0.25576812,11896 -120080,Cc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1,0,0.46413738,3803 -120082,O=C1NCCN/C1=C\C(=O)c1cccc(Br)c1,0,0.49531564,3224 -120093,CCC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,0,0.2934276,9665 -120098,COc1cc(-c2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O,0,0.45352075,4032 -120117,CN(C)CCNC(=O)C(c1ccccc1)c1ccccc1,0,0.23514561,13268 -120135,COc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1,1,0.6958887,802 -120151,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)n1,0,0.36621913,6499 -120155,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1,1,0.7798313,364 -120157,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.1324616,21003 -120180,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.0845638,23366 -120191,Cc1ccc(CCNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,0,0.3563464,6874 -120215,Cc1cc(C)cc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1,0,0.37648234,6192 -120228,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.3693871,6411 -120235,O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O,0,0.8279458,209 -120254,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.13163169,21051 -120289,Cc1ccccc1Nc1ncnc2c1cnn2Cc1ccccc1,0,0.34674746,7285 -120307,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1,0,0.082778096,23415 -120314,CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.7809166,357 -120322,O=[N+]([O-])c1cccc(P(=O)(O)c2cccc([N+](=O)[O-])c2)c1,0,0.48574632,3399 -120324,CCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.35974687,6736 -120332,Cn1c(N)nc2ccccc2c1=O,0,0.3237556,8239 -120348,COc1ccc(Cl)cc1NC(=O)c1cc(-c2cc(C)ccc2O)n[nH]1,0,0.6594212,1082 -120349,C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.19079418,16632 -120354,O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1,0,0.66725653,1020 -120380,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1,0,0.15092145,19735 -120384,CC(NC(=O)C(=O)Nc1nccs1)c1ccccc1,0,0.35181317,7056 -120388,CCN(CC)C(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.33899662,7598 -120398,CC(=O)ONC(=Nc1ccccc1)c1nonc1N,0,0.26783794,11158 -120404,COP(=O)(OC)Oc1ccc(C(O)C(Cl)(Cl)Cl)cc1,0,0.2805074,10385 -120419,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccco1,0,0.32755348,8075 -120420,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccco1,0,0.49378183,3250 -120432,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1,0,0.3296708,7977 -120434,Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)nc1,0,0.48789415,3361 -120441,COc1ccc(C2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1,0,0.49554387,3217 -120457,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cccc(O)c1,0,0.46571347,3768 -120459,O=C(/C(=C(\O)c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1,0,0.75324845,481 -120460,C[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.17789146,17646 -120464,CC1(/[N+]([O-])=C/c2cccc(Cl)c2)CCCCC1=O,0,0.4727747,3635 -120473,O=[N+]([O-])/C=C1\CCCCCN1,0,0.3459709,7315 -120493,CCC(C)[C@H](NC(=O)N1CCC(C)CC1)C(=O)O,0,0.1481539,19933 -120495,Cc1nc(N2CCOCC2)nc(N2CCCCC2C)c1[N+](=O)[O-],0,0.438382,4384 -120496,CCCc1nc2sc3c(c2c(=O)n1NC(=O)CCC(=O)OC)CCCC3,0,0.23054205,13620 -120500,Cc1cccc(OCCn2cnc(Cl)c2Cl)c1,0,0.34140083,7508 -120523,O=C(NNC(=O)c1ccccc1Cl)c1ccco1,0,0.23694031,13138 -120544,N#C/C(=N\Nc1ccccc1)C(N)=S,0,0.48476735,3413 -120549,C/C(CC1CC(C)(C)OC1=O)=N\NC(N)=S,0,0.37351787,6292 -120556,CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.3230363,8272 -120558,CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCC,0,0.21339251,14895 -120575,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.29898712,9381 -120577,CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O,0,0.3900536,5761 -120578,O=C(O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.4192853,4868 -120590,Cc1ccc(NC(=O)C23CCC(C)(C(=O)[C@H]2Br)C3(C)C)cc1,0,0.22237487,14228 -120597,O=C(Cc1ccccc1)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.191884,16540 -120611,CCCCCCCCNC1=CC(=O)CC(C)(C)C1,0,0.25796106,11767 -120629,O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(N2CCOCC2)cc1,0,0.19252269,16492 -120633,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.29086703,9793 -120636,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cncc(Br)c3)o2)cc1,0,0.77698284,377 -120638,COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1,0,0.449355,4113 -120666,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1,0,0.543944,2373 -120667,CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O,0,0.5344199,2513 -120672,CN(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCN(C)C,0,0.14561677,20100 -120682,O=C(COC(=O)c1ccc(O)cc1O)NCCN1C(=O)CSC1=O,0,0.1512062,19704 -120683,CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.30432117,9118 -120688,O=C(N/N=C\c1cc(Br)cs1)c1ccncc1,0,0.6120996,1541 -120727,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)NC(C)C,0,0.19069354,16643 -120734,CCCCCC1CC(CC/C(C)=N/NC(N)=O)C(=O)O1,0,0.1887354,16795 -120737,CCOC(=O)CCNC(=O)CCNC(=O)C(c1ccccc1)c1ccccc1,0,0.11045246,22284 -120768,O=C(O)c1ccccc1C(=O)NCC(O)COc1ccc(Cl)cc1,0,0.10957881,22334 -120777,C=CCn1c(O)c(C(CC)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.16299623,18796 -120784,CC(C)[C@H](Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.21443285,14807 -120796,CS/C(N)=N/N=C/c1cc(C)ccc1O,1,0.7087797,717 -120831,O=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccnc1,0,0.22498932,14037 -120837,CCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O,0,0.3488055,7179 -120840,O=C(O)CSc1ncnc2scc(-c3ccccc3)c12,0,0.20999858,15143 -120841,COc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O,0,0.48605096,3392 -120848,N#CCCCn1c(O)c(N=NC(=O)C(O)c2ccccc2)c2ccccc21,0,0.4079631,5192 -120863,CC(C)CCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccco1,0,0.152352,19623 -120877,O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O,0,0.31479135,8605 -120900,COc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O,0,0.5513545,2268 -120912,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)ccc1O,0,0.33846292,7623 -120927,CCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21,0,0.18865062,16801 -120946,COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1OC,0,0.4580109,3932 -120949,CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.19144386,16585 -120988,CC(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.21604422,14684 -120989,CCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.25946915,11670 -120990,C=CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.28738672,9997 -120992,CC(C)NC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.22620092,13954 -121000,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.24129847,12868 -121032,Oc1ccccc1-c1nc2ccccc2nc1-c1ccccc1,0,0.5875353,1829 -121048,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.7019732,759 -121053,COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(N)=O,0,0.4564264,3960 -121070,COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.3292009,8000 -121079,CN(C)C(=O)N(CCCN1CCOCC1)Cc1cccc2ccccc12,0,0.19007798,16699 -121088,CCC1(CC)C(=O)N(C)C(=O)NC1=NC,0,0.24958135,12294 -121093,O=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1,0,0.3551304,6917 -121098,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.066524535,23776 -121112,Cc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1O,0,0.20207743,15745 -121133,NC(=S)NNC(=O)COc1ccccc1O,0,0.4268003,4665 -121137,CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.18464829,17120 -121160,O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1,1,0.8858876,88 -121173,CC(=O)N(c1ccc(C)cc1)c1nc(C)cc(C)c1C#N,0,0.549921,2287 -121218,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.7274342,607 -121235,N#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1,0,0.39458382,5612 -121242,Cc1cccc(NC(=O)Cn2c(O)c(N=NC(N)=S)c3ccccc32)c1,0,0.40810093,5188 -121278,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.5793588,1930 -121283,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.18766314,16876 -121288,Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1C,0,0.2888623,9899 -121303,Cc1ccc(C(=O)O)cc1Nc1ncnc2sc3c(c12)CCC3,0,0.47780633,3531 -121356,CN(C)C(=S)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2,0,0.24280967,12744 -121366,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccc(F)cc2)n1,0,0.5221335,2739 -121399,COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.26446947,11362 -121400,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1,0,0.6981892,785 -121401,CCCSC1=C(C#N)C(c2cccs2)CC(=O)N1,0,0.382394,6002 -121405,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1,0,0.5265565,2654 -121437,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(C)cc1,0,0.2740668,10766 -121439,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.17133954,18144 -121455,COc1ccc(Cn2cc([N+](=O)[O-])nc2C)cc1[N+](=O)[O-],0,0.46229738,3843 -121456,COC(=O)c1ccccc1N=Nc1c(N)n[nH]c1N,0,0.3601221,6722 -121474,Cc1[nH]n(C)c(=O)c1[N+](=O)[O-],0,0.32306758,8271 -121493,CCCCOCCCNC(=O)N[C@H](C(=O)O)C(C)CC,0,0.124708384,21486 -121496,CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)C(C)C,0,0.25414872,12008 -121536,O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.14104636,20440 -121553,Cn1c(=O)c2c(nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2C)n(C)c1=O,0,0.08835149,23239 -121569,CC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.10617169,22513 -121586,O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.18478781,17111 -121604,CN(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.61382174,1523 -121610,CC1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1,0,0.3270107,8099 -121623,O=C(N/N=C/c1cccs1)c1cccnc1,0,0.5316025,2551 -121624,Cn1c2ccccc2c2nnc(NN)nc21,0,0.31141374,8756 -121629,COc1ccc(CC(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)cc1OC,0,0.53489023,2507 -121651,COc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.43588442,4446 -121658,Cc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)cc1,0,0.16242878,18836 -121670,C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccc(C)o1,0,0.45610493,3971 -121690,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c1,0,0.38103148,6040 -121716,O=C(Nc1nccs1)c1cc(Cl)nc2ccccc12,0,0.48656443,3383 -121717,CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccnc1,0,0.5297383,2588 -121736,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.2706728,10972 -121746,COc1ccc(/C=N/NC(=O)c2nonc2N)cc1OC,0,0.48683065,3376 -121767,Brc1c(-c2ccccc2)nc2n1Cc1ccccc1-2,0,0.4508865,4083 -121769,CC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1,0,0.20737706,15318 -121782,COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.5268617,2646 -121788,COc1ccccc1NC(=O)c1cc(Cl)nc2ccccc12,0,0.58336407,1885 -121797,COc1ccccc1N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.09807154,22860 -121798,CSCC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O,0,0.12974411,21159 -121800,O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1,0,0.35435012,6949 -121806,COc1ccc(C(=O)NC(=S)SCC(=O)O)cc1,0,0.19032644,16680 -121811,Cn1c(=O)[nH]c2c(Cl)nccc21,0,0.29160613,9757 -121829,Cc1cc(Nc2ccc(F)cc2)nc(-c2ccccc2O)n1,0,0.68721014,873 -121833,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.697145,796 -121844,CCOC(=O)CNC(=O)C1COc2ccccc2O1,0,0.16761646,18465 -121848,CCCCCCc1cc2cc(C(=O)OCC)c(=O)oc2cc1O,1,0.5678031,2061 -121886,Cc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(=O)o1,0,0.8422429,164 -121906,C=CCn1ccc(=NC=C(C#N)C#N)c2ccccc21,0,0.50206786,3094 -121909,CCOCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21,1,0.9568184,14 -121930,O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.29254603,9710 -121938,CC(=O)Nc1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.21615547,14669 -121949,COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC,0,0.59105337,1785 -121955,COC(=O)Cc1ccc(NC(=S)NCCO)cc1,0,0.33516073,7760 -121974,Cn1cncc1C(=O)c1ccccc1,0,0.27575517,10669 -121976,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCOCC2)cc1OC,0,0.12362398,21558 -121986,COC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O,0,0.5719573,2018 -121992,CC(C)OP(=O)(OC(C)C)C(O)c1ccc(N(C)C)cc1,0,0.20816334,15262 -122004,CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.34085467,7529 -122013,CC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C2C(C)=NN=C2CC1(C)O,0,0.4185086,4887 -122019,CCCCn1c(O)c(C(C)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.2954558,9555 -122025,COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC,0,0.30196476,9237 -122034,COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1,0,0.2555495,11913 -122049,Cc1ccc(CSc2nnc(CCNC(=O)OC(C)(C)C)o2)cc1,0,0.11892681,21820 -122054,CCOc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1,0,0.38490787,5907 -122060,CC(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2,0,0.21507008,14756 -122068,C(=C/c1ccccc1)\CSc1nc2ncccc2[nH]1,0,0.3722611,6326 -122082,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.2792701,10465 -122092,Cc1c(C#N)c(O)n(CCO)c(=O)c1N=Nc1ccccc1,0,0.46208012,3848 -122103,Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1C,0,0.12935817,21179 -122113,Cc1nc(OCC(C)C)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.66739863,1018 -122121,COc1ccccc1C(O)P(=O)(OC1CCCCC1)OC1CCCCC1,0,0.18459915,17125 -122132,C=CCN=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1CC=C,0,0.44573358,4199 -122149,O=C(/C=C/c1ccccc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.3810594,6039 -122151,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.18577777,17040 -122171,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1Cl,0,0.43038234,4587 -122176,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2nccnc2c1,0,0.18609542,17005 -122181,CCC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)OC,0,0.14594932,20070 -122219,C=CCN1C=CC(=CC=C(C#N)C#N)C=C1,0,0.41865054,4880 -122221,CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)C1c1ccccc1,0,0.5240008,2698 -122237,COc1ccc2c(c1)c1ncn(Cc3ccccn3)c(=O)c1n2C,0,0.41160554,5083 -122244,CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1,0,0.13635482,20768 -122282,Cc1cccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)c1,0,0.37913266,6106 -122292,Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c(C)c1,0,0.14393961,20236 -122303,CC(C)c1ccc[n+](-c2nc([O-])sc2C=O)c1,0,0.46657833,3756 -122322,CCSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,0,0.39054945,5748 -122323,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(C)cc2)cc1,0,0.32594442,8142 -122327,Cc1ccc(Nc2nc(=O)c3cccnc3s2)c(Br)c1,0,0.5878011,1823 -122332,CCCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.642515,1250 -122333,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1Cl,0,0.46011698,3885 -122343,CC(=O)CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1,0,0.37047285,6379 -122345,Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2,0,0.71129274,698 -122360,COC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.40822122,5185 -122366,COC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.24628757,12527 -122367,COC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.7598563,451 -122371,CCN(CC)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1,0,0.27819496,10523 -122372,COc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OC,0,0.66785914,1012 -122397,COc1ccc2nc(SCC(=O)NCCc3ccccc3)[nH]c2c1,0,0.108779304,22378 -122404,COC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C,0,0.40991408,5140 -122426,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1Br,0,0.58252794,1894 -122436,Nn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1,0,0.35903522,6761 -122466,CNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1,0,0.70867884,718 -122480,CC(C)OC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.11889434,21825 -122508,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.15283532,19588 -122526,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1,0,0.4744677,3603 -122537,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1,0,0.6367713,1302 -122541,CCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.72362113,628 -122552,Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S,0,0.49628565,3198 -122557,O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1[N+](=O)[O-],0,0.7309785,587 -122566,O=C1NC(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1,0,0.3448596,7356 -122584,CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,0,0.25322643,12062 -122613,CCOC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.48078513,3482 -122622,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(O)cc2)cc1,0,0.3173949,8513 -122628,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2,0,0.46235156,3841 -122660,Cn1c(SCc2cccc(Br)c2)nnc1-c1ccccn1,0,0.25897983,11695 -122696,Cc1cc(C)c(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)c(C)c1,0,0.51338273,2885 -122703,O=[N+]([O-])c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1,0,0.3662742,6496 -122706,Nn1c(SCc2ccccc2F)nnc1-c1cccnc1,0,0.10644067,22500 -122734,Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccccc1,0,0.3918556,5697 -122749,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)cc1,1,0.12596656,21400 -122750,CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1,0,0.20351158,15635 -122763,Cc1cc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.16282693,18813 -122775,N#C/C(C(N)=O)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.19615535,16209 -122798,CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl,0,0.19724588,16127 -122800,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1,0,0.4091561,5164 -122832,Nn1c(SCc2ccc(F)cc2)nnc1-c1cccnc1,0,0.15151095,19681 -122834,CN(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.4253852,4693 -122837,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.3477905,7235 -122853,CCCCc1nc2sc3c(SCCN(C)C)ncnc3c2c2c1CCC2,0,0.65379333,1134 -122875,CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,0,0.3742759,6269 -122890,CC1CCCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C1,0,0.45809025,3929 -122893,CN(C)CCCNC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.32600453,8140 -122900,Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)C(=O)NC1CCS(=O)(=O)C1,0,0.4396748,4358 -122911,COc1cc(OC)c(OC)cc1/C=N/Nc1nc2ccccc2[nH]1,0,0.7943774,308 -122931,CCN(CC)CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.5778415,1953 -122938,Cn1c(NC(=O)c2ccc(F)cc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.4658404,3767 -122947,CCCOc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.45826575,3926 -122949,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21,0,0.22317506,14180 -122951,O=C1CS/C(=N/N=C/c2ccccc2)N1Cc1ccco1,0,0.43485847,4469 -122960,Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccco1,0,0.15711835,19238 -122992,CC(C)CNC(=O)N1c2ccccc2Sc2ccccc21,0,0.41930932,4867 -122997,COc1ccc(N=C2SC(C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.24437498,12662 -123025,CCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.3666467,6486 -123035,CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccccc1,0,0.10222416,22691 -123054,CCN(CC)c1cc(C)c(C#N)c2nc3ccccc3n12,0,0.81859535,236 -123082,Cc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1,0,0.8133572,249 -123104,Cc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)cc1,1,0.73981977,541 -123105,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1ccc([N+](=O)[O-])cc1,0,0.39457977,5613 -123121,O=C1C(=O)c2ccccc2C(O)=C1CCCCl,0,0.8319167,198 -123126,C[C@@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O,0,0.353031,7008 -123160,CCCCCC(=O)NNC1CC(=O)N(c2cccc(OCC)c2)C1=O,0,0.10666799,22493 -123173,C=C(C)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.42818096,4636 -123183,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1,0,0.2846728,10156 -123210,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1,0,0.18836522,16831 -123211,CCC1=NN2C(=N)/C(=C/c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1,0,0.4325904,4521 -123212,COC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1,0,0.17073558,18200 -123243,Cc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.5075403,2989 -123246,COc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.4379142,4398 -123247,O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1CC1CCCO1,0,0.5044027,3059 -123273,O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,0,0.2411335,12880 -123280,COC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.3817509,6017 -123297,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccccc1C(=O)O,0,0.27332032,10812 -123305,Cc1nc(N)[nH]c(=O)c1CC(=O)OCCCl,0,0.5734259,2002 -123322,CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.3002754,9317 -123326,C=CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1,0,0.7102991,705 -123351,CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1cc(C)cc(C)c1,0,0.46716297,3743 -123361,CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,1,0.43658474,4426 -123362,CC1CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1,0,0.4804573,3488 -123363,COC(=O)[C@H](CCSC)NC(=O)NC1CC1,0,0.15450478,19434 -123372,Cc1cccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc12,0,0.6307479,1365 -123376,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccccc1,0,0.4237763,4738 -123379,CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCCC2)c1O,0,0.47177804,3661 -123389,Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3,0,0.6520299,1148 -123402,Cc1ccc(N2C(=O)N(C(C)C)C(C)(C)CC2(C)O)cc1,0,0.2579787,11766 -123407,Cc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.11121411,22250 -123430,CCOC(=O)Nc1cccc([As](=O)(O)O)c1,0,0.2810647,10356 -123446,O=[N+]([O-])c1cccc2c([As](=O)(O)O)cccc12,0,0.5625204,2122 -123450,Clc1ccccc1/C=C/c1ccnc2ccccc12,0,0.82082886,230 -123468,O=C1Nc2ccccc2C1(O)Cc1ccccn1,0,0.31830302,8469 -123476,O=C(NC1CCCCC1)c1cc2ccccc2cc1O,1,0.4456285,4204 -123477,CCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C#N,0,0.38695368,5857 -123495,CCOC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.3805827,6054 -123515,CC(C)OC1CCCC(O)C1CC(=O)O,0,0.11187009,22226 -123522,CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.21603891,14685 -123540,CC1CCCC(CC(=O)O)(CC(=O)O)C1,0,0.10966296,22325 -123556,C=CCC(CC)C(=O)NC(=O)N1CCCc2ccccc21,0,0.26830164,11134 -123560,O=[As](O)(c1ccc(O)cc1)c1ccccc1O,0,0.6200433,1471 -123569,Cc1nc(N)nc(Nc2ccc(C#N)cc2)c1Br,0,0.5064785,3013 -123579,CC1(C)c2ccccc2-c2nc3ccccc3cc2C1O,0,0.6346992,1323 -123588,CCC(C)NC(=O)CC(C)C,0,0.16146728,18911 -123647,Cn1ncc2c(Nc3ccccc3Cl)nc(Cl)nc21,0,0.6311144,1359 -123648,COc1cc(C(=O)C(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O,0,0.7854624,342 -123649,CCOc1ccc(NC(=O)C2CCCN(C)C2)cc1,0,0.2171127,14596 -123652,O=C(O)c1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O,0,0.74525607,518 -123657,CC(=O)Nc1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.32677636,8108 -123663,COc1ccccc1NC(=O)N1CCN(C(=O)Nc2ccccc2OC)CC1,0,0.23829989,13054 -123682,CCCCCC(=O)C(=O)c1ccc(O)cc1O,0,0.28013813,10414 -123724,Cc1cccnc1NC(=O)c1csnn1,0,0.1838955,17184 -123727,COc1cc2c(c(OC)c1O)C(=O)CO2,0,0.39259776,5668 -123738,C=CCNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.41434234,5006 -123758,CCCN(CCC)CC(=O)N1CC(=O)Nc2ccccc21,0,0.23717292,13124 -123764,CC(=O)Nc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2)c1,0,0.336534,7699 -123772,COc1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1,0,0.207421,15316 -123787,Cc1ccc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1,0,0.56326145,2110 -123789,CNc1ccn(C2CCCO2)c(=O)n1,0,0.24030519,12926 -123794,COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC,0,0.5049169,3053 -123831,C=C(C)C(=O)Nc1ccc(NC(C)C)cc1,0,0.23467697,13306 -123861,Cc1ccc(C#CC(C)(O)C(C)(C)C)cn1,0,0.33329004,7832 -123870,N#CCc1cnc2ccccc2n1,0,0.23048347,13625 -123874,CC(=O)NCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.21565844,14712 -123894,N#C/C(=C\c1cccnc1)c1ccc(Br)cc1,0,0.47663683,3553 -123897,Cc1ccc(C)c(N2CCN(c3ccncc3N)CC2)c1,0,0.38436958,5931 -123907,O=C(O)/C=C/C(=O)Nc1cccc2cccnc12,0,0.4350121,4465 -123924,Cc1cc(C)cc(NCCC#N)c1,0,0.22754706,13850 -123926,Cc1ccc(C)c(C2NC(=O)c3ccccc3N2)c1,1,0.6981588,786 -123937,CCOc1nsc(OCC)n1,0,0.3036302,9154 -123950,COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC,0,0.20717663,15338 -123966,O=C(Nc1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.23387928,13388 -123975,Cc1cc(=O)c2c(C)ccc(C)c2[nH]1,0,0.41846183,4890 -123998,CNc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.28329498,10241 -124020,Nc1c(Cl)ncnc1NCCO,0,0.32025686,8385 -124038,COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC,0,0.73376215,565 -124057,COc1ccccc1NC(=O)Nc1cc(C(C)C)ccc1C,0,0.36405045,6579 -124075,Cc1nc(Br)c(Br)c(C)c1Br,0,0.4069838,5223 -124090,Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1,0,0.6272997,1401 -124092,CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1,0,0.79486316,306 -124096,CCCCCCC(C)OC(=O)c1ccccc1C(=O)O,0,0.09448496,23001 -124125,C=CCNC(=O)c1ccc(OC)cc1,0,0.32480508,8195 -124137,C=CCNC(=S)NCC=C,0,0.587715,1825 -124151,O=C(O)CCNC1CCCCC1,0,0.1985817,16011 -124168,CCOCCc1c(O)nc(SC)[nH]c1=O,0,0.21179707,15014 -124170,CCOC(CCc1c(C)nc(NC(C)=O)[nH]c1=O)OCC,0,0.12827003,21254 -124209,CCOC(=O)/C(C#N)=C/Nc1cc(C(=O)OCC)cc2c(OC)c(OC)ccc12,1,0.5985209,1703 -124253,Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-n2cccc21,0,0.69668263,797 -124268,CCCCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1,0,0.29271203,9700 -124306,NC(=O)NC(c1ccc(Cl)cc1)c1ccccc1Cl,0,0.38618875,5877 -124312,COc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.5144475,2866 -124319,Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccccc2)n(C)c1=O,0,0.24573758,12571 -124329,C=CCNC(=S)NNC(=O)C(CCCC)CC(O)COCC(C)C,0,0.23720847,13121 -124355,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1,0,0.21822007,14512 -124357,COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.38030598,6070 -124359,Cc1cc(C)n(CC2CC(=O)N(c3ccccc3)C2=O)n1,0,0.18451308,17135 -124394,COc1ccc(-n2c(/C=C3\C(=O)N(C)c4ccccc43)nc3ccccc3c2=O)cc1,0,0.83931506,175 -124402,Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccccc2)cc1,0,0.22183296,14262 -124448,Cc1cc(Cl)c2ccc(Cl)cc2n1,0,0.5287721,2606 -124451,CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.9029822,61 -124461,COc1ccc(OC)c(-c2nc3ccccc3nc2-c2ccccc2)c1,0,0.6833936,897 -124481,CC(C)(C)C(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.39049742,5749 -124546,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.25167716,12151 -124552,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0,0.6294384,1379 -124553,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,0,0.6294384,1380 -124556,O=C(O)CNc1ccc([As](=O)(O)O)cc1,0,0.17172895,18106 -124557,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.15118091,19705 -124570,CCNC(=S)NNC(=O)CSc1nc2ccccc2n1C,0,0.22197779,14255 -124582,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccccc1)C(N)=O,0,0.14113253,20434 -124589,Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.2193989,14441 -124592,CNC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.3093032,8851 -124598,COc1ccccc1Cc1nc(-c2cccnc2)no1,0,0.24211526,12794 -124604,Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.5028069,3085 -124605,CCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC,0,0.124285236,21513 -124609,COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)c1,0,0.78862405,328 -124611,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1Cl,0,0.14057724,20480 -124619,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccncc1)OCO2,0,0.291317,9774 -124638,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.2744217,10745 -124644,Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.6521146,1147 -124645,COC(=O)Nc1nnc(-c2ccco2)s1,0,0.2919621,9741 -124719,Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1cccc2ccccc12,0,0.6790718,936 -124726,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1,0,0.36567655,6527 -124728,CCCc1nc2oc3c(NCC(C)O)ncnc3c2c2c1CCCC2,0,0.6467108,1205 -124762,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1/C=C/c1ccccc1OC,0,0.5779544,1950 -124774,CCc1ccc2nc(Nc3ncc(C(C)=O)c(C)n3)nc(C)c2c1,0,0.6868946,875 -124788,Cc1cccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)c1,0,0.5479163,2315 -124798,C=CCn1c(O)c(C(C)=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.32358024,8250 -124801,C=CCn1c(O)c(/C(C)=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.13373241,20922 -124819,COc1ccc(-c2cc(=O)oc(-c3cccc(C)c3)n2)cc1,0,0.63749975,1295 -124821,O=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.409866,5141 -124829,CCN(CC)CCN/N=C(\C)c1c(O)[nH]c(=O)[nH]c1=O,0,0.34800687,7221 -124845,COc1cc(CN=C(C)c2c(O)n(C)c(=O)n(C)c2=O)cc(OC)c1,0,0.1562366,19294 -124852,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.19151166,16581 -124857,O=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1,0,0.3499145,7133 -124870,C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccccc1,0,0.6824117,910 -124886,O=C(/C=C/c1ccco1)Nc1cccnc1Cl,0,0.6311637,1358 -124895,N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1,0,0.6303978,1371 -124900,S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1,0,0.3262455,8125 -124907,CCn1nc(NC(=O)Cc2ccc(OC)cc2)c2cc3cc(C)ccc3nc21,1,0.8356695,188 -124921,C/C(=N\Nc1ccc2nncn2n1)c1ccc(Cl)s1,0,0.33542147,7748 -124930,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.64818037,1186 -124935,CCN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1,0,0.31720406,8521 -124938,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.40525222,5274 -124967,CCOC1(c2ccccc2)CC1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.28459102,10165 -124974,COC(=O)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.12640128,21371 -124979,CC(C)(C)Nc1nc(Cl)nc(NCCN2CCOCC2)n1,0,0.21804228,14527 -124984,NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1,0,0.28247207,10295 -124999,Cn1c(O)c(C(=Nc2ccc(F)cc2)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.28050128,10386 -125005,CCOc1ccc(OCc2ccc(C(=O)NN)o2)cc1,0,0.397118,5549 -125007,CCOC(=O)c1ccc(NC(=S)NCCc2ccc(OC)c(OC)c2)cc1,0,0.38882217,5792 -125012,O=C(Nc1ccc(F)cc1)OCCOc1ccc([N+](=O)[O-])cc1,0,0.2922361,9724 -125017,CN(C)CCC(O)c1ccccc1,0,0.28746018,9994 -125110,CC(C)CC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.2931143,9680 -125127,Cn1cccc1/C=N/NC(=O)Cc1ccccc1,0,0.26157343,11538 -125131,O=C(Cc1ccccc1)N/N=C/c1ccc[nH]1,0,0.39532617,5595 -125139,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)cc1,0,0.40269968,5360 -125182,CC(C)Cn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21,1,0.8090956,259 -125199,CCOC(=O)CCCC(=O)N1CCOCCOCCOCC1,0,0.12697975,21324 -125236,O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1,0,0.4441053,4246 -125259,COc1ccc(C(=O)Nn2cnnc2)cc1OC,0,0.24006669,12935 -125260,COC(=O)c1ccccc1N=Nc1c(C)noc1C,0,0.32175156,8330 -125269,Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1,0,0.3565858,6864 -125282,COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)cc2=O)cc1,0,0.28296754,10263 -125315,O=C(NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.2269163,13896 -125336,Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1Cl,0,0.35121012,7071 -125345,COC(=O)c1ccccc1N=Nc1c(C)n[nH]c1C,0,0.4012407,5396 -125380,CCn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21,0,0.48267117,3449 -125384,Cn1c(SCC(=O)N/N=C/c2ccncc2)nc2ccccc21,0,0.46708232,3747 -125400,OCCN(CCO)CC(O)COc1ccc(Br)cc1,0,0.15359595,19521 -125409,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1OC,0,0.17929949,17528 -125425,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccco1,0,0.3249709,8183 -125443,C=CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.20010257,15898 -125444,C=CCn1c(O)c(/C=N/N2CCCCC2)c(=O)[nH]c1=O,0,0.13228899,21008 -125476,CCCCNc1nc(N)ncc1[N+](=O)[O-],0,0.30840534,8905 -125484,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc([N+](=O)[O-])cn1,0,0.54641503,2348 -125490,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccs1,0,0.15901029,19080 -125499,Oc1ccc2c(ccc3[nH]cnc32)c1,0,0.52162737,2749 -125503,Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O,0,0.8082562,261 -125504,O=[N+]([O-])c1cc([As](=O)(O)c2ccc(O)c([N+](=O)[O-])c2)ccc1O,0,0.6999903,775 -125515,O=C(Nc1cc([As](=O)(O)O)ccc1O)c1ccccc1,0,0.34425282,7385 -125525,Cn1c(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O,0,0.1302325,21135 -125533,O=C1CCCN1CCCNC(=S)Nc1ccccc1,0,0.23488724,13289 -125542,NC(=S)N1CCCc2ccccc21,0,0.3178981,8487 -125590,O=C(Nc1ccc(Br)cc1)Nc1ccccc1Cl,0,0.34342882,7418 -125608,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1F,0,0.14158024,20387 -125613,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0,0.8668679,118 -125624,CC(=O)N1CCCC1(C(=O)O)c1ccccc1,0,0.25448546,11987 -125625,COc1cc(CN=Cc2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc(OC)c1,0,0.12174839,21669 -125628,CC(=O)c1c(COC(=O)c2ccccc2Cl)nc2ccccc2[n+]1[O-],0,0.43668383,4424 -125629,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O,0,0.23382682,13392 -125636,CCOC(=O)C1(C)C=C(Nc2cccc(OC)c2)C(=O)N1c1ccccc1,0,0.30695793,8971 -125705,COc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1OC,0,0.35406134,6970 -125714,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3cccc(C)c3)cc2c1,0,0.40993282,5139 -125716,CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.18863918,16804 -125736,CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O,1,0.74097717,540 -125738,COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1OC,0,0.5414203,2409 -125741,Nc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(F)c1,1,0.733424,568 -125753,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.21978159,14414 -125766,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc(F)c1,0,0.53068143,2567 -125773,COc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc1Br,0,0.4792019,3506 -125784,O=C(NCc1ccccc1)c1ccc(=O)oc1,0,0.21496098,14767 -125803,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C,0,0.6606634,1073 -125830,Cc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)c(Br)c1)c1c(C)[nH][nH]c1=O,0,0.6062432,1607 -125848,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1O,0,0.58933586,1806 -125857,O=C(O)CCNC(=O)CCCn1nnc2ccccc2c1=O,0,0.03756568,23987 -125867,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O,0,0.07336312,23651 -125908,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,0,0.6826262,905 -125934,COc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1,0,0.28643677,10049 -125951,CCOC(=O)c1c2c([nH]c(=S)c1C#N)CCCC2,0,0.36016026,6720 -125963,CCOP(=O)(Cc1cc(C(C)=O)c(C)o1)OCC,0,0.2448177,12627 -125974,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ncc(Cl)cc4[nH]3)cc2)nc(C)n1,0,0.2804233,10393 -125987,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.4183714,4894 -125998,COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1,0,0.39091963,5735 -126015,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.28039736,10396 -126047,CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.1265901,21356 -126065,COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1,0,0.17380995,17946 -126074,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.15139148,19693 -126099,CCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06402232,23804 -126102,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O,0,0.12323659,21590 -126108,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11553719,22032 -126117,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1,0,0.09887123,22822 -126138,CCc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)cc1,0,0.15460368,19425 -126147,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,0,0.04048512,23980 -126160,COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1,0,0.37611005,6204 -126162,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(OC)cc1,0,0.07496181,23607 -126166,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2C)cc1,0,0.21734999,14577 -126176,Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.15793097,19169 -126198,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1C,0,0.08328311,23399 -126205,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.2614415,11545 -126225,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1,0,0.24750711,12425 -126231,CCOC(=O)C1(C)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(OC)c3)C(=O)C21,0,0.19913194,15966 -126233,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.17521173,17857 -126254,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1,0,0.2169272,14616 -126259,CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.25232953,12113 -126291,Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.09185845,23101 -126301,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1C,0,0.5261281,2661 -126305,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC,0,0.24127914,12870 -126316,Cc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1,0,0.19416821,16353 -126350,Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c12,0,0.19889995,15984 -126359,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1F,0,0.13213848,21017 -126375,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1,0,0.094975814,22979 -126414,CCOC(=O)C1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.23874488,13022 -126416,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1OCC,0,0.075196475,23601 -126429,COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1,0,0.39553937,5589 -126452,CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.7415191,536 -126514,COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.23296776,13461 -126531,Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1,0,0.111416794,22242 -126558,CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.16469932,18664 -126572,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1,0,0.58444893,1873 -126581,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCOC)c1,0,0.13751054,20683 -126585,COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccccc2F)CC1,0,0.32587466,8144 -126615,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1,0,0.26516408,11322 -126625,O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1ccccc1F,0,0.16321817,18783 -126630,O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1,0,0.14552258,20110 -126632,COc1cccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)c1,1,0.65465504,1123 -126642,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.13385679,20910 -126684,COc1cc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC,0,0.40364975,5328 -126720,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.18650176,16971 -126741,COc1ccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)cc1,0,0.12415413,21523 -126742,CCC(C)(C)n1nnnc1C(c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1,0,0.2848389,10143 -126744,COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1OC,0,0.24830435,12384 -126749,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)c(OC)c1,0,0.09417329,23020 -126759,CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1,0,0.44943383,4111 -126764,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.21090877,15075 -126768,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.08230153,23430 -126786,CCCCCOC(=O)Cn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.099133015,22814 -126803,CCOCCN1CCN(c2c(C)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1,0,0.71633446,672 -126816,CCC(C)NC(=O)c1ccccc1NC(=O)C(C)N(c1ccccc1)S(C)(=O)=O,0,0.11536486,22046 -126838,CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1,0,0.24440485,12657 -126849,COc1ccc(Oc2c(C)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1,0,0.38361117,5960 -126887,COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1OC,0,0.27793318,10540 -126904,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.094886295,22984 -126941,COc1cc(Br)cc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O,0,0.53231186,2537 -126949,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.22116496,14310 -126976,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.64636505,1206 -126982,COc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O,0,0.26632568,11250 -127023,O=C(Nc1ccccc1F)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.34684283,7279 -127031,CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1,0,0.41139358,5089 -127051,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1,0,0.35860515,6778 -127067,COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccnc1,0,0.32745284,8080 -127102,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1,0,0.17346568,17970 -127106,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.2222163,14244 -127117,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c1,0,0.31434834,8629 -127133,O=C(NCCCN1CCN(CCCNC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.18134943,17395 -127152,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.1515609,19677 -127153,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(Cl)cc2)cc1OC,0,0.14984027,19823 -127186,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.21049008,15118 -127206,COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)c(OC)c1,0,0.120907046,21719 -127207,Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1,0,0.19576846,16237 -127237,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1,0,0.69990104,777 -127239,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1,0,0.19755983,16098 -127244,COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC,0,0.3400571,7556 -127245,COc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1,0,0.38868573,5794 -127254,CCCc1[nH]nc2c1C(c1ccc(OCCN3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2,0,0.19132484,16595 -127266,COc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.23878285,13014 -127269,COc1ccc(F)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(F)ccc2OC)CC1,0,0.27593336,10660 -127277,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1,0,0.4005516,5424 -127286,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.22721912,13878 -127294,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl,0,0.2661031,11261 -127339,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.2760294,10653 -127376,Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1,0,0.12521484,21455 -127388,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)cc(C)c1,0,0.244534,12651 -127389,CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21,0,0.1768395,17728 -127412,COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.16169414,18900 -127421,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.12567353,21428 -127422,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12,0,0.49492753,3231 -127431,Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1,0,0.5471542,2331 -127436,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCC1CCCO1,0,0.072136775,23665 -127439,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1,0,0.42671773,4668 -127474,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.38640946,5870 -127497,COc1ccc(CN(N=O)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.25741333,11803 -127506,CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.39855307,5498 -127537,CSCC(CO)NS(=O)(=O)c1ccc(C)cc1,0,0.23263754,13475 -127560,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27659702,10624 -127578,COC(=O)Cn1c2ccc(OC)cc2c2nc(C)sc21,0,0.51699305,2823 -127597,CC(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.5169935,2822 -127616,CCCc1n[nH]c2c1/C(=N\OCC)CC(C)(C)C2,0,0.23115657,13582 -127618,CC(=NCc1ccco1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.317322,8517 -127619,CC(=O)Nc1nc(CC(C)C)cc(-c2ccccc2)c1C#N,0,0.4601506,3884 -127630,Oc1[nH]c2ccccc2c1C=Nc1ccccc1,0,0.63681775,1300 -127633,CC(C)CCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.15075307,19747 -127639,CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3,0,0.48744988,3370 -127651,CC(C)CNc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.1926809,16480 -127654,CCCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O,0,0.2790965,10474 -127708,COc1ncnc2c1oc1nc(C)c3c(c12)CC(C)(C)OC3,0,0.5148761,2859 -127721,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.1920353,16528 -127729,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.27302036,10832 -127775,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)NC(N)=O,0,0.20154801,15783 -127781,CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1,0,0.13602102,20791 -127795,O=C(CSc1nccc(=O)[nH]1)c1c[nH]c2ccccc12,0,0.12468389,21488 -127814,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)C3)cc1,0,0.3428775,7440 -127827,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)CC1,0,0.24384071,12691 -127853,COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.27385667,10774 -127860,Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1,0,0.31159633,8751 -127873,NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.21055914,15109 -127875,COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc2c1,0,0.46520746,3776 -127878,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2)c1C,0,0.28259945,10289 -127891,Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1,0,0.34293735,7435 -127902,O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1Cl,0,0.52257395,2728 -127906,O=[N+]([O-])c1ccc(-c2c[nH]c(=S)[nH]2)cc1,0,0.39775634,5528 -127944,COc1ccc(/C=C/C(=O)O)cc1Cl,0,0.3757672,6218 -127985,COc1cc(CCCN2C(N)=NC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.30700386,8970 -127995,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1,0,0.27326533,10817 -128001,C=C(C)CNC(=S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.33782157,7647 -128016,CNC(=O)NC(=O)C(C)OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.2162609,14661 -128029,O=C(O)COc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.3483398,7202 -128030,CC(=O)Nc1cccc(OCC(=O)Nc2sccc2C(N)=O)c1,0,0.15226454,19628 -128039,COc1ccc(NCC(=O)Nc2ccc(Br)cc2F)c(OC)c1,1,0.4073899,5213 -128049,COc1cc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc(OC)c1O,0,0.83568835,187 -128053,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3c(c2=O)SCC3)cc1,0,0.16183825,18887 -128054,COC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.382795,5991 -128058,CC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NC(N)=O,0,0.13916512,20567 -128086,Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,0,0.16155834,18906 -128110,CCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCCC,0,0.13023387,21134 -128112,O=C(O)CNS(=O)(=O)c1cccc(Cl)c1,0,0.13910393,20572 -128114,O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.29054087,9813 -128124,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ncnc2ccccc12,0,0.25556573,11912 -128140,CC(NC(=O)c1cnccn1)c1ccc(S(N)(=O)=O)cc1,0,0.27368915,10784 -128153,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.26528606,11309 -128155,COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc21,0,0.16232525,18843 -128166,CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2OC)cc1,0,0.35589162,6886 -128187,NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3sccc23)cc1,0,0.23590012,13206 -128189,COc1cc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)ccc1O,0,0.88967323,80 -128191,NS(=O)(=O)c1ccc(CCNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.18208285,17345 -128198,O=C(O)CCCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.11776146,21892 -128228,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1,0,0.38321608,5975 -128258,NC(=O)c1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCC2,0,0.10380538,22624 -128260,CCN(CC)S(=O)(=O)c1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.34627515,7304 -128263,CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O,0,0.39843434,5503 -128293,CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.4879434,3358 -128301,Cc1cc(C)cc(NC(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccccc2)c1,0,0.2016008,15779 -128311,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.14014083,20507 -128335,NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCCC2,0,0.10553498,22544 -128339,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11241439,22204 -128347,Cc1ccc(C2=NOC(C)(c3nnc(-c4ccc(F)cc4)o3)C2)cc1,0,0.33112216,7915 -128361,O=C(COC(=O)c1ccc[nH]c1=O)NCCc1ccc(Cl)cc1Cl,0,0.19872184,16002 -128385,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccc(O)c1,0,0.27445096,10741 -128445,CCOc1cc(C2C(C(=O)c3ccccc3)=C(C(=O)OC)Nc3nnnn32)ccc1O,0,0.4424807,4288 -128467,COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)NC5CC4(C)Oc4ccccc45)cc3)CC2)cc1,0,0.29453656,9603 -128524,CCCCNC(=S)N/N=C/c1cccc(OCC)c1O,0,0.8260838,212 -128534,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2F)CC1,0,0.2098923,15149 -128537,CCN(CC)CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.28696206,10018 -128548,CCc1nn(CC(=O)NCCCN(CC)Cc2ccccc2)c(=O)c2cc3sccc3n12,0,0.20501861,15512 -128553,COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl,0,0.4436661,4253 -128573,CCC(Sc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC,0,0.48143268,3466 -128609,NC(=O)N/N=C\C=C\C=C\c1ccc(F)cc1,0,0.54079515,2415 -128629,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.35463786,6933 -128636,CCOc1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc1,0,0.4301649,4591 -128646,COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1,0,0.49988273,3134 -128651,N#C/C(=C(/O)CO/N=C/c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.8209172,229 -128662,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)O,0,0.30199903,9233 -128665,CNC(=O)/C(C#N)=C/c1cn(CC(=O)OC)c2ccccc12,0,0.3909205,5734 -128669,NC(CCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O,0,0.19890901,15982 -128671,CCCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1,0,0.23831464,13053 -128711,COc1cccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1O,0,0.73495656,558 -128736,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.16396408,18733 -128810,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2N)cc1,0,0.15629026,19289 -128817,NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.49830407,3162 -128825,O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1,1,0.8541511,135 -128842,O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.08581088,23328 -128855,CCCCCOCC1CC(C/C(C)=N/NC(N)=O)(C(=O)OCC)C(=O)O1,0,0.17163539,18116 -128865,Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)sc2n1,0,0.7675211,415 -128868,COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1,0,0.2607545,11587 -128869,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.70044523,770 -128878,COc1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.35588768,6887 -128907,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3O)sc2=O)c1,0,0.5301969,2577 -128910,COc1ccc(NC(=S)NNC(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.37952444,6086 -128913,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O,0,0.6292914,1381 -128937,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)cc1,0,0.58691204,1837 -128957,COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)cc1,0,0.22441079,14088 -128958,CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1,0,0.11539236,22042 -128968,COc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S,0,0.39742202,5541 -129003,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1,0,0.32972088,7972 -129015,CSc1nc(N)cc(=O)[nH]1,0,0.15364465,19515 -129019,Cc1cc(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)cc1C,0,0.48495623,3408 -129033,Cc1c(C(=O)NN)[nH]c2ccc([N+](=O)[O-])cc12,0,0.3791503,6104 -129041,O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1,0,0.78560954,339 -129044,O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O,0,0.19716826,16133 -129052,CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1,0,0.47935176,3503 -129079,O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1,0,0.37465143,6256 -129103,O=C(N/N=C/C=C\c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.55842626,2166 -129111,CC1(C)SC(=S)N(c2ccccc2)C1/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1,0,0.4347787,4472 -129119,NC(=S)N/N=C/c1coc2cc(Br)ccc2c1=O,0,0.57668585,1961 -129145,O=C(O)c1ccc[nH]c1=S,0,0.13092513,21089 -129157,COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2c1,0,0.27148524,10922 -129173,Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1,0,0.24902827,12337 -129175,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,0,0.32642874,8120 -129214,CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,0,0.23810107,13065 -129250,CN(C)c1cc(Nc2ccc(O)cc2)c([N+](=O)[O-])c2nonc12,0,0.55223,2253 -129284,CCOC(=O)/C=c1\s/c(=C(\C#N)C(N)=O)n(-c2ccccc2)c1=O,0,0.53339046,2528 -129296,Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,1,0.4322091,4534 -129302,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1,0,0.17094144,18183 -129335,CCOC(=O)c1cc(C#N)c(SCC(=O)OC)[nH]c1=O,0,0.11204757,22218 -129394,CC1=CSC2=NS(=O)(=O)CCN12,0,0.18375064,17203 -129400,CCNC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1,0,0.21159478,15026 -129462,CN(C)S(=O)(=O)c1cccc(NC(=O)NCCCl)c1,0,0.36280057,6629 -129467,COCCNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C,0,0.303936,9138 -129474,Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.07910784,23515 -129499,Cc1c(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C,0,0.15777628,19184 -129503,Oc1ccccc1N1CCN(c2nnnn2-c2ccccc2)CC1,0,0.20176822,15766 -129523,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1,0,0.15774594,19187 -129530,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1,0,0.40736803,5214 -129585,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(C(F)(F)F)cc1,0,0.14039293,20493 -129606,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OCC,0,0.1293553,21181 -129613,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1,0,0.33393908,7803 -129629,COc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1OC,0,0.1639217,18734 -129645,COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC,0,0.14873597,19893 -129656,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c1,0,0.5163689,2829 -129683,COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.21729772,14582 -129698,CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.18639494,16978 -129699,CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.18639494,16979 -129703,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(C)c2)n2nc(CCCO)nc2N1,0,0.30908662,8867 -129705,CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1,0,0.31735763,8515 -129725,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.25545806,11918 -129733,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.23030265,13640 -129738,Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.2599356,11639 -129740,COCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.21729772,14583 -129751,COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC,0,0.6984557,784 -129803,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)c2cc1OC,0,0.2223362,14233 -129804,COc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC,0,0.5977559,1708 -129828,CN(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.21933052,14447 -129835,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1,0,0.15869255,19108 -129836,COc1ccccc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.12951648,21169 -129840,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1,0,0.09855963,22836 -129863,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.25032592,12250 -129866,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3Cl)c(C)o2)c1,0,0.117827035,21887 -129887,COc1ccc(N2CCN(C(CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1,0,0.33160186,7897 -129897,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1ccncc1,0,0.9043627,59 -129901,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)n2)cc1,0,0.36290756,6622 -129928,CCOc1ccc(Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.31666416,8542 -129935,COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1,0,0.37789363,6143 -129936,CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1C1CCN(C(=O)OCC)CC1,0,0.24911977,12326 -129955,Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1,0,0.321486,8346 -129957,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1,0,0.25407928,12015 -129997,N#Cc1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.5398304,2436 -130004,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.11699238,21937 -130016,CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O,0,0.2261683,13957 -130026,CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O,0,0.2651037,11326 -130043,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1,0,0.29954314,9356 -130044,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C)s1,0,0.31732875,8516 -130049,COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]23)cc1,0,0.23006253,13665 -130086,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(Cl)cc1,0,0.23671106,13155 -130095,COc1cc(O)c(C(C)=O)c(CC(=O)O)c1,0,0.25987014,11645 -130102,COc1c2ccoc2c(OC)c2oc(=O)ccc12,0,0.45576325,3979 -130120,O=C(NC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.059647143,23861 -130147,C[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.25185424,12135 -130154,Cc1ccc2c(c1)C(=O)CC1(CCC(C(C)(C)C)CC1)O2,0,0.3355036,7746 -130159,COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCOC,0,0.24699272,12473 -130161,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.095703304,22951 -130167,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.19268136,16479 -130187,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.061937217,23829 -130193,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.118278734,21865 -130229,c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2,0,0.38041008,6064 -130247,COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1,0,0.26777777,11161 -130275,CCOC(=O)CN1C(=O)N(CC)C(C)=C(C(=O)OC)[C@@H]1c1ccccc1,0,0.10888579,22367 -130294,C=CCN1C=C2C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C(c3ccco3)=C2C=C1CCCC,0,0.5622093,2126 -130304,COCCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC,0,0.22952925,13705 -130307,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1cccc(C#N)c1,0,0.17802435,17639 -130318,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O,0,0.14165501,20383 -130324,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1,0,0.22042572,14374 -130355,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO,0,0.20892775,15205 -130385,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC(C)C,0,0.31175718,8745 -130395,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N=C2NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.25399718,12019 -130400,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.2922271,9726 -130402,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.36096925,6688 -130420,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NCCBr)C3=N1,0,0.14340901,20279 -130425,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1,0,0.42046398,4824 -130462,CC(O)[C@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.20164171,15776 -130481,O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cccc(C(F)(F)F)c1,0,0.5775044,1957 -130493,COc1cc(NC(=O)c2ccnc(N)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.45474675,3998 -130506,COc1cc2nc(Cl)nc(NCCO)c2cc1OC,0,0.54350716,2381 -130521,Nc1cc(N)c2nonc2c1[N+](=O)[O-],0,0.46478522,3787 -130522,Nc1nc(COc2ccccc2C=O)nc(Nc2ccccc2)n1,0,0.5964226,1727 -130530,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-],0,0.23216413,13508 -130538,Cc1c(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)c2ccccc2n1C,0,0.6137769,1524 -130565,CCCn1nc(NC(=O)c2cccs2)c2cc3cc(C)ccc3nc21,1,0.88282144,93 -130581,Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.67870075,939 -130582,O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)[nH]n1,0,0.53154963,2553 -130585,COc1ccc2c(N)c(C(=O)NN)[nH]c2c1,0,0.50314087,3077 -130598,COc1ccc(CC2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1,1,0.7429259,533 -130599,COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1,0,0.4839544,3420 -130604,CS(=O)(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2,0,0.24713954,12461 -130609,CCOC(=O)CSc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.10930037,22346 -130669,COc1ccc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc1OC,0,0.74994665,494 -130692,CCc1c(C)nc(SCC(=O)NNC(=O)Cc2ccc(OC)cc2)[nH]c1=O,0,0.07762932,23556 -130713,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1N,0,0.28742078,9996 -130729,CC(=O)Nc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.22615121,13962 -130732,N#Cc1ccc(-c2cccnc2)nc1SCC(N)=O,0,0.23555954,13234 -130737,COCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3,0,0.6724178,976 -130745,O=Cc1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.62806594,1393 -130775,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.6963832,800 -130777,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)=C\c1ccco1,0,0.5552724,2207 -130790,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/Nc1ccccc1,0,0.26849237,11120 -130796,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1F,0,0.2818851,10320 -130797,COc1ccc2nc(N3C(=O)CNC3=S)sc2c1,0,0.4506651,4087 -130804,NC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.6873354,870 -130819,Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C,0,0.16983941,18261 -130836,COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1,0,0.34458208,7366 -130839,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C,0,0.23129906,13568 -130865,CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C,0,0.33327043,7835 -130871,Nc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(F)cc3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.71022946,706 -130873,Cc1ccc(-c2[nH]c3cc(C(N)=O)ccc3c(=O)c2O)cc1,0,0.6093068,1573 -130891,COc1ccc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1,0,0.35466522,6931 -130892,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.3321224,7881 -130896,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4)CC3)nc21,0,0.20635456,15399 -130897,COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C(=O)O)cc1OC,0,0.20465997,15544 -130925,COc1cccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cccnc2)c1,0,0.10823181,22401 -130951,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccncc3)C2=O)cc1,0,0.39181387,5699 -130964,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1,0,0.5144532,2865 -130976,Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O,0,0.45269403,4048 -130995,COc1cccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c1,0,0.5000947,3129 -131005,Cc1nn(-c2ccccc2)c(NC(=O)C(C)C)c(-c2ccccc2)c1=O,0,0.4065977,5231 -131017,COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)c(OC)c1,0,0.8885119,83 -131019,CCCc1c(C)[nH]c2ccc(C(=O)O)cc2c1=S,0,0.30179226,9244 -131032,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)O,1,0.37261578,6320 -131034,O=C(N/N=C/c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O)c1ccccc1O,0,0.3909352,5732 -131041,NC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1,0,0.2527625,12091 -131057,CC(=O)NNc1cc(C)nc(N)n1,0,0.29366723,9651 -131062,COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1,0,0.6199226,1472 -131073,O=C(CSc1nncc2ccccc12)Nc1cccc(C(=O)O)c1,0,0.15244506,19612 -131085,Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21,0,0.62441385,1428 -131094,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccncc1,0,0.5508303,2277 -131111,O=c1[nH]c(=O)c2ccccc2[nH]1,0,0.2920833,9733 -131150,COC(=O)c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1,0,0.26441392,11368 -131161,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1,0,0.270659,10975 -131170,CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1,0,0.40922287,5160 -131174,CC(C)(C)c1cc(C(=O)NNc2cccc(Cl)c2)n(Cc2ccccc2)n1,0,0.33847338,7622 -131182,COc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.540279,2424 -131208,O=C(NNc1c(Cl)cccc1Cl)c1cccs1,0,0.34458292,7365 -131222,Cc1cc(C)cc(NC(=O)N(C)Cc2ccccc2)c1,0,0.23805138,13070 -131231,Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccn3)CC2)cc1,0,0.37950653,6087 -131237,COc1ccccc1NC(=O)N1c2ccccc2NC(=O)CC1C,0,0.35631087,6876 -131243,Cc1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1,0,0.47634074,3558 -131273,O=C(NCC(O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.22386648,14130 -131282,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.16430067,18700 -131285,O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.21682101,14624 -131301,C#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1,0,0.21337579,14896 -131304,CN(C)c1ccc(N2C(=O)CC(c3ccccc3)CC2=O)cc1,0,0.49548128,3218 -131305,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.51430154,2868 -131345,COC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC,0,0.07993055,23502 -131346,Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1,0,0.45009428,4099 -131351,CN(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.35528448,6911 -131367,O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1,0,0.36192647,6659 -131420,Cn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C,0,0.33788678,7646 -131449,Cc1cc(C(=O)N(CCC#N)Cc2cccs2)no1,0,0.23119538,13576 -131484,COC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1,0,0.4953629,3223 -131510,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCC(=O)O)c1,0,0.030965872,23992 -131537,C=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.3161077,8558 -131539,c1csc(-c2nc3ccccc3s2)c1,0,0.42046878,4823 -131541,CC(C)Sc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.28017774,10410 -131542,O=C(NNc1c(Cl)cccc1Cl)c1sccc1Cl,0,0.44649315,4179 -131558,O=C(O)c1ccccc1C1Nc2ccccc2C(=O)N1CCCN1CCOCC1,0,0.17970248,17496 -131569,COc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.24387209,12690 -131576,O=c1[nH]c2ccccc2nc1-c1ccc(Cl)cc1,0,0.6317514,1348 -131584,CCNc1ccc([N+](=O)[O-])cc1,0,0.24629943,12525 -131594,O=C(O)CC1(CC(=O)Nc2cc(F)ccc2Cl)CCCCC1,0,0.1562673,19291 -131608,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.17989132,17485 -131615,Cc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1,0,0.2583905,11735 -131619,COCc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1,0,0.35676977,6853 -131625,CC(=O)Nc1cccc(-n2nnc(SCC(=O)N(C)c3ccccc3)n2)c1,0,0.124972396,21470 -131631,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(N(C)C)cc2)cc1,0,0.21620958,14664 -131647,CC(C)(C)N/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1,0,0.2214538,14284 -131650,CCc1cccc(C)c1NC(=O)N(C)C1CCCCC1,0,0.25058892,12236 -131685,CCCc1ccc(C(=O)NNc2ccccc2F)cc1,0,0.347868,7228 -131741,Nc1ccc(Oc2ccccc2F)nc1,0,0.4021963,5373 -131795,O=C1NCCC/C1=N/Nc1cc(F)ccc1F,0,0.28392297,10207 -131796,CC(=O)c1ccc(N/N=C2/CCCNC2=O)cc1,0,0.27997681,10428 -131801,Cc1ccc(S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.38413393,5939 -131849,CC(C)(C)NC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.6622681,1060 -131860,CSc1nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2s1,0,0.48153126,3462 -131862,CCOc1cc(C(F)(F)F)cnc1/C(N)=N/O,0,0.18821166,16842 -131880,CC(C)(C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.6739313,968 -131917,CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.281345,10345 -131918,COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F)cc1,0,0.55711997,2180 -131922,CN(/N=C/c1ccccc1Cl)c1ncc(Cl)cc1C(F)(F)F,0,0.7294919,596 -131935,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CCOCC1,0,0.18395649,17176 -131947,C#CCSc1nc(C)cc(C(=O)OCC)c1C#N,0,0.36763665,6458 -131948,CCOC(=O)c1cc(C)nc(SC)c1C#N,0,0.2700429,11014 -131971,CSCCNC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C,0,0.22816755,13796 -132003,Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1743677,17916 -132032,ONC(=Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.22328335,14175 -132034,O=C(Nc1ccc(F)c(Cl)c1)c1nsc(Cl)c1Cl,0,0.29490322,9580 -132039,CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1,0,0.20210724,15743 -132044,FC(F)(F)c1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1,0,0.4715364,3670 -132046,Cc1nn(-c2ccccc2)c(C)c1C(=O)Oc1ccccc1,0,0.36671543,6484 -132056,CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.35077855,7096 -132064,CCOC(=O)c1cc(C)n(-c2ccccc2)c1C,0,0.25390324,12025 -132065,CCOC(=O)c1cc(C)[nH]c1C,0,0.23149432,13559 -132067,COCCCn1c(=O)cc(C)[nH]c1=S,0,0.21119946,15057 -132068,CC(C)(CO)NC(=S)NCc1ccco1,0,0.305754,9041 -132078,CC(=O)c1nnn(-c2c(F)cccc2F)c1C,0,0.19148578,16583 -132081,O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccn1,0,0.5153321,2846 -132099,Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.45609775,3972 -132102,COc1ccc2nnc(-c3ccc(C(F)(F)F)cc3)n2n1,0,0.45741296,3940 -132128,CN(C)c1ncc([N+](=O)[O-])cc1C(F)(F)F,0,0.50907135,2962 -132133,COC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-],0,0.32301852,8275 -132150,COCCCNC(=S)N/N=C/c1ccc(OC)cc1,0,0.68422323,893 -132158,COc1ccc(C(C)=O)cc1COc1ccc(Cl)c(C)c1,0,0.41775125,4909 -132170,OCCNC(=S)NCc1ccccc1,0,0.3725163,6321 -132172,COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1,0,0.44212914,4298 -132181,COc1cccc(NC(=S)Nc2cc(C)cc(C)n2)c1,0,0.39765316,5532 -132214,CCOc1c(Nc2ccccc2O)c(=O)c1=O,0,0.5931257,1757 -132216,CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1,0,0.15206632,19641 -132225,Cc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1,0,0.30274418,9204 -132234,COc1cc(OC)cc(/C(N)=N/O)c1,0,0.30618602,9015 -132235,COc1cc(-c2noc(C)n2)cc(OC)c1OC,0,0.40483013,5289 -132239,CSc1cccc(NC(N)=S)c1,0,0.34032086,7548 -132249,COc1ccc(N=N/C(C(C)=O)=C(/C)O)cc1,0,0.32491755,8186 -132273,Cc1cc(OCC(=O)N(C)c2ccccc2)cc2c1C(=O)CC(C)(C)O2,0,0.38530642,5894 -132292,Cc1ccc(NC(=S)N(C)C)cc1C,0,0.2643541,11373 -132319,NC(=S)c1c(Cl)cc(C(F)(F)F)cc1Cl,0,0.39718446,5547 -132332,CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N,0,0.31958807,8411 -132341,CSc1ccccc1Nc1ncnc(N)n1,0,0.47540173,3582 -132353,CN(/N=C/c1ccc(Cl)cc1Cl)c1ncc(Cl)cc1C(F)(F)F,0,0.7709143,395 -132354,O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CSc2sccc21,0,0.74130845,539 -132355,Cc1oc(C(N)=O)nc1-c1ccccc1,0,0.37549856,6232 -132356,Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1,0,0.176021,17796 -132362,CN(C)C(=S)Nc1ccc(Br)cc1Cl,0,0.33621308,7711 -132366,CSc1cccc(NC(N)=O)c1,0,0.20630218,15408 -132371,COc1cc(CCC(C)=O)ccc1OC(=O)c1c(F)cccc1Cl,0,0.30484986,9081 -132381,CCOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)cc1,0,0.61580503,1506 -132396,C=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.18484403,17106 -132398,COCCCNC(=S)NNC(=S)NCCCOC,0,0.28471023,10152 -132404,O=C(O)CCNc1ccc(Cl)cc1,0,0.15078072,19744 -132415,NC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1,0,0.29613465,9515 -132425,NNC(=O)CSCc1nc(-c2ccc(Cl)cc2)cs1,0,0.15619867,19299 -132442,c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1,0,0.4637938,3811 -132443,Cc1ccccc1N1CC(=O)Nc2c(oc3nc(-c4ccccc4)cc(C)c23)C1=O,0,0.7159794,673 -132449,CCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.16946223,18299 -132450,CCC(C)[C@H]1CN=C(N)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.23935948,12975 -132451,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,0,0.17836405,17609 -132456,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2CCCCN)cc(OC)c1OC,0,0.2773495,10578 -132483,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.24996859,12269 -132484,O=C1NC[C@H](Cc2ccccc2)N(CC2CCCCC2)C1=O,0,0.16918334,18323 -132492,Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C,0,0.3084057,8904 -132561,CC(=O)O/N=C(\N)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.29717237,9461 -132576,Cc1c([N+](=O)[O-])c(C/C=N/O)nn1C,0,0.38447565,5928 -132596,COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCOCC1,0,0.38728166,5844 -132601,COC(=O)c1scc(C)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.25880012,11702 -132605,O=C(NNC1=Nc2ccccc2SC1)c1cccc([N+](=O)[O-])c1,0,0.47841337,3520 -132612,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.4756698,3574 -132613,O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.26382408,11398 -132657,CCCC[C@@H]1CNC(=O)C(=O)N1CC(C)(C)C,0,0.1496192,19835 -132717,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1,0,0.66396815,1049 -132738,Cc1cc(Cl)ccc1NNC(=O)CCc1ccccc1,0,0.26990542,11028 -132739,Cc1ccc(NNC(=O)c2cccs2)cc1Cl,0,0.32250547,8299 -132754,Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,0,0.3882603,5808 -132773,Cc1ccc(N2CC(=O)Nc3c(sc4nc(C)cc(C)c34)C2=O)cc1,0,0.579804,1926 -132808,CNC(=O)NC(=O)Cn1nc2n(c1=O)-c1ccccc1SC2,0,0.095097266,22977 -132810,O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2,0,0.34109885,7523 -132831,Cc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)o1,0,0.35712337,6840 -132863,O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCN(Cc2ccccc2)CC1,0,0.27074495,10965 -132915,Cc1nnsc1C(=O)NNc1ccc(C(C)C)cc1,0,0.32060465,8375 -132928,Cc1cnc(NS(=O)(=O)c2ccccc2)c(Br)c1,0,0.3849071,5908 -132979,Cc1nnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)s1,0,0.24957274,12295 -132993,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)oc2C)cc1,0,0.18893549,16781 -133000,CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.4781038,3526 -133003,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)cc1,0,0.22756684,13848 -133013,CC(=O)c1sc(C(C)(C)C)cc1NC(=O)/C=C/C(=O)O,0,0.19455497,16322 -133014,CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-],0,0.71243703,691 -133016,O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.4627673,3836 -133017,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1,0,0.47733146,3542 -133028,O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.28992423,9843 -133036,O=C(c1ccco1)N1CCN(CCOc2ccccc2)CC1,0,0.19892009,15981 -133041,NC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.36777854,6456 -133063,CSc1nc(C)[nH]c(=O)c1C#N,0,0.26981008,11035 -133149,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1,0,0.22818601,13791 -133150,CC(C)(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.22818601,13792 -133158,Cc1cc(C)cc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1,0,0.44282162,4275 -133161,Cc1cc(C(=O)NNc2ccc(Cl)cc2)no1,0,0.4152782,4982 -133174,Cc1cc(C(F)(F)F)nc2c(Cl)c(C(C)(C)C)nn12,0,0.387069,5852 -133189,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C(C)(C)C)oc1C,0,0.49283862,3277 -133198,COc1ccc(C2CC(=O)c3cc(OC)c(OC)cc32)cc1OC,0,0.6566543,1106 -133199,CC(=O)c1ccccc1OC(=O)c1c(F)cccc1F,0,0.21400416,14850 -133218,Cc1csc(NC(=O)COCC(=O)O)c1-c1nc2ccccc2s1,0,0.41840497,4891 -133220,CCNc1nc2cccnc2s1,0,0.4135917,5027 -133246,O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)cc1,0,0.5868196,1842 -133262,COCCCNC(=S)Nc1cccc(SC)c1,0,0.3402931,7549 -133265,S=c1[nH]ccn1-c1cccc(Cl)c1Cl,0,0.24642307,12518 -133272,NC(=S)Cc1ccc(Cl)cc1Cl,0,0.3836763,5955 -133273,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl,0,0.52688897,2644 -133276,CCN(CC)C(=S)Oc1c(Cl)cccc1Cl,0,0.3965901,5565 -133284,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2)CC1,0,0.15949602,19046 -133293,Cc1ccccc1NC(=O)c1cc(-c2ccccc2)n(CCCN2CCOCC2)c1C,0,0.38948888,5771 -133300,N/C(Cc1cccc2ccccc12)=N\O,0,0.23403233,13370 -133303,COc1ccccc1N=C1SCC(=O)N1Cc1ccco1,0,0.34044978,7546 -133305,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1,0,0.2220769,14249 -133338,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O,0,0.24871218,12356 -133349,CCOC(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)on1,0,0.4795368,3501 -133369,Cc1cc(=O)n2c(-c3ccc(Cl)cc3)csc2n1,0,0.6042312,1631 -133399,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F,0,0.310508,8802 -133425,Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1,0,0.24057975,12907 -133445,NC(=O)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.4999136,3130 -133448,CCCCNC(=O)NNC(=O)c1cc(C)on1,0,0.2207798,14341 -133453,COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Br)cc([N+](=O)[O-])c1OC,0,0.45674422,3951 -133512,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O,0,0.15297568,19573 -133513,O=C(O)COCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.14138229,20409 -133517,Cc1nc2c(=O)n(-c3ccc(F)c(Cl)c3)nc(C)c2s1,0,0.43176675,4543 -133534,CCCS(=O)(=O)c1csc(C(=O)OC)c1N,0,0.39440435,5620 -133569,FC(F)(F)c1cnc(COc2ccc(Cl)cc2Cl)c(Cl)c1,0,0.30298215,9191 -133583,Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1,0,0.5079748,2977 -133587,C=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O,0,0.19008961,16698 -133593,OCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.40286878,5352 -133602,O=C(Nc1nc2ccccc2c(=O)s1)c1ccco1,0,0.3882399,5810 -133634,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1,0,0.26233333,11490 -133655,CN1CCN(c2cc(C(F)(F)F)nc3ccc(F)cc23)CC1,0,0.5604076,2146 -133663,Cc1onc(-c2ccccc2)c1C(=O)/C=C/N(C)C,0,0.505392,3037 -133688,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O,0,0.13288341,20966 -133694,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CCC(=O)O,0,0.130177,21137 -133707,Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1c(Cl)cccc1Cl,0,0.12105925,21713 -133708,N#Cc1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.48954293,3337 -133715,FC(F)(F)c1nc(Sc2ncccc2C(F)(F)F)n[nH]1,0,0.26344737,11421 -133734,O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,0,0.052326705,23921 -133737,Cc1nc(C(F)(F)F)c(C(=O)Sc2ccc(Cl)cc2)s1,0,0.3657824,6522 -133743,COC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.3371663,7674 -133745,Cc1onc(-c2ccccc2)c1-c1ccn[nH]1,0,0.4868304,3377 -133754,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)c1ccco1,0,0.3262806,8124 -133764,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3-n3cccc3)CC2)cc1,0,0.55266756,2247 -133774,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccc(F)cc1,0,0.3811631,6035 -133782,Nc1ncncc1-c1ccc(Cl)cc1,0,0.21288121,14926 -133787,Cn1nccc1NC(=O)Nc1cccc(Cl)c1,0,0.24694957,12479 -133836,COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.44099942,4335 -133844,O=C(O)COCC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.06672422,23770 -133845,O=C(O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.124468155,21500 -133848,CC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O,0,0.35696805,6844 -133871,Cc1csc(/N=C/N(C)C)c1C#N,0,0.38455698,5924 -133884,Cn1nc(NC(=O)C(C)(C)C)c2c(F)cccc21,0,0.24750504,12426 -133885,Cc1ccc(F)cc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.6116403,1549 -133890,Cc1ccc(S(=O)(=O)N2CCCN(c3nccc(C(F)(F)F)n3)CC2)cc1,0,0.35327882,7002 -133914,CC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,0,0.4482961,4141 -133919,CC(=O)c1sc(-c2ccccc2)cc1N,0,0.383055,5984 -133938,COc1cccc(F)c1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O,1,0.22116104,14311 -133941,CCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21,0,0.1520548,19643 -133956,CCOC(=O)CCc1c(C(=O)OCC)[nH]c(CC)c1C(=O)OCc1ccccc1,0,0.21077245,15088 -133966,COC(=O)c1cc(NC(=O)c2cc(-c3ccc(OC)cc3)oc2C(F)(F)F)ccc1N1CCOCC1,0,0.43740603,4408 -133974,FC(F)(F)c1cccc(Nc2cc(-c3ccccc3)nc3ncnn23)c1,0,0.44295073,4273 -133985,Cc1nc2c(C)cccc2c2c1CCN2c1ccccc1F,0,0.65129614,1155 -133995,C/C(=N\O)C(C)(C)Nc1ccc(F)cc1,0,0.26959747,11052 -133999,CCOC(=O)N1CCC(NC(=O)c2cccs2)CC1,0,0.17106599,18172 -134028,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C,0,0.37648952,6191 -134047,Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F,0,0.30183566,9242 -134067,O=[N+]([O-])c1cnc2ccccn12,0,0.29375553,9646 -134075,Cc1cc(-c2nnnn2-c2cc(Cl)cc(Cl)c2)no1,0,0.43130118,4559 -134087,O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccc1,0,0.30889255,8875 -134095,N/C(COc1cccc(Cl)c1)=N\O,0,0.2211738,14307 -134111,CCOC(=O)c1nnn2c1nc(SCC(C)=O)c1ccccc12,0,0.26002586,11634 -134135,CCn1nc(C)cc1C(=O)Sc1ccc(Cl)cc1Cl,0,0.3280421,8057 -134151,Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1,0,0.3688074,6430 -134156,Cc1c(O)nc2ccccn2c1=O,0,0.36691868,6480 -134160,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(Cl)cc1,0,0.2973596,9452 -134175,CCOC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1,0,0.26608518,11262 -134217,Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1,0,0.7958476,304 -134238,Cc1c(C(=O)N(Cc2ccccc2)C(C)C)cnn1-c1ccccc1,0,0.1804169,17455 -134240,CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.2570694,11821 -134249,CN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.23256834,13476 -134252,Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1,0,0.36212373,6651 -134271,Cc1onc(-c2ccccc2)c1-c1ccnn1C(=O)NC(C)C,0,0.34028375,7550 -134272,CCOC(=O)N1CCc2c(sc(N)c2C#N)C1,0,0.40531263,5271 -134298,FC(F)(F)c1ccc(CSc2ccccn2)cc1,0,0.2595134,11667 -134314,O/N=C1\CCSc2ccc(F)cc21,0,0.27207863,10890 -134330,O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(Cl)cc1,0,0.30045363,9307 -134403,O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1F,0,0.42904285,4615 -134404,CC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.49892068,3152 -134414,CCc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.5751112,1980 -134419,Cc1cc(C)cc(NC(=O)N(CCC#N)Cc2cccs2)c1,0,0.16283935,18809 -134426,COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1,0,0.4131917,5037 -134434,COc1cc(C2CC(=O)N(c3ccc(C)cc3)C(=O)C2)cc(OC)c1OC,1,0.6181488,1481 -134447,COc1ccc(C2=NOC(COc3ccc([N+](=O)[O-])cc3)C2)cc1,0,0.548221,2309 -134448,O=C(Nc1ccc(F)cc1F)Nc1sccc1-c1nc2ccccc2s1,0,0.640199,1272 -134452,O=C(Nc1ccc2c(c1)OCCO2)c1ccoc1,0,0.22938587,13716 -134453,C/C(=N\O)C(C)(C)Nc1cccc(F)c1,0,0.24480987,12628 -134458,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,0,0.3543128,6954 -134459,CNC(=S)N/N=C(\C)c1ccccc1,0,0.50635695,3016 -134465,Clc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.5843909,1874 -134478,C/C(=N\O)C(C)(C)Nc1ccc(Cl)cc1,0,0.27888665,10482 -134524,Cc1cccc(C)c1N1C(=O)CC(N2CCSCC2)C1=O,0,0.27529958,10687 -134525,Cc1ccc(Cl)cc1NC(C#N)c1ccccc1,0,0.45185652,4065 -134528,O=C1/C(=C/c2ccncc2)CCc2ccccc21,1,0.66854835,1005 -134535,Cc1nn(-c2ccccc2C(F)(F)F)c(=O)c2noc(C)c12,0,0.4513793,4074 -134539,COc1ccc(Br)cc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O,0,0.14053267,20481 -134543,NC(=O)c1ccc(-c2ccccc2F)cc1,0,0.39399725,5629 -134544,CC(=O)c1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.3372312,7671 -134553,N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S,0,0.41346037,5030 -134554,CCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C,0,0.336158,7715 -134565,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1,0,0.19187535,16543 -134580,O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1,0,0.32248706,8302 -134583,CCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O,0,0.28323606,10245 -134590,Cc1nnsc1-c1onc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.5451963,2362 -134609,NNC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1,0,0.30920184,8861 -134619,CN1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1,0,0.26169515,11530 -134623,COc1ccccc1C1CCN(c2cc(O)ccc2[N+](=O)[O-])CC1,0,0.5384523,2455 -134648,CC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1,0,0.16756395,18467 -134650,CC(=O)Nc1nccc(-c2cc(-c3ccccc3)no2)n1,0,0.3801919,6072 -134664,C#CCOC(=O)Nc1cnccc1C(F)(F)F,0,0.23249328,13484 -134667,Cc1nc(-c2noc(-c3ccc(Cl)cc3)n2)c(C(F)(F)F)o1,0,0.40558276,5265 -134707,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccsc1,0,0.48391184,3423 -134713,Cn1cc(Br)c(-c2cccc(NC(=O)CCC(=O)O)c2)n1,0,0.1030903,22655 -134731,NC(=S)NC1CC2CC1C1C=CCC21,0,0.37693503,6172 -134736,Cc1c(C)c(C)c(CN2CCCC2)c(C)c1C,0,0.25022507,12257 -134738,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Oc1ccccc1,0,0.36497924,6554 -134759,CC(C)OC(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.6536965,1136 -134772,OCC1C2c3ccccc3C(c3ccccc32)C1CO,0,0.7233213,633 -134776,COC(=O)c1cnn(-c2ccccc2)c1C(OC)OC,0,0.24621734,12533 -134785,CCC(COC(C)=O)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.17816325,17630 -134790,CCOc1ccccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.2617581,11527 -134805,COc1cc(C(F)(F)F)c(C(=O)N(C)c2ccc(Cl)cc2)cn1,0,0.44459936,4233 -134818,CC1(C)Cc2cccc(C(=O)Nc3ccc(F)cc3F)c2O1,0,0.3797087,6081 -134887,CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.337815,7649 -134914,O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1,0,0.3284843,8034 -134915,COc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1,0,0.2750831,10704 -134918,CC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S,0,0.46635666,3758 -134931,Cc1cccc(C)c1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.40717515,5219 -134952,Cc1noc(C)c1-c1nc(CSc2ccc(Cl)cc2)no1,0,0.3463916,7300 -134962,COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1,0,0.28827932,9933 -135000,FC(F)(F)c1ccncc1-c1nnnn1-c1ccc(Cl)cc1,0,0.55391663,2225 -135010,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccccc1,0,0.21665761,14631 -135054,Cc1ccc(C2=NN(CCO)C(=Nc3ccc(OC(F)(F)F)cc3)SC2)cc1,0,0.5489545,2301 -135085,O=C(NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)c1cccc(C(F)(F)F)c1,0,0.49545616,3219 -135122,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1,0,0.3377191,7652 -135158,Cn1nc(C(F)(F)F)cc1-c1ccc(S(N)(=O)=O)s1,0,0.30840477,8906 -135164,CSc1nsc(SC)c1CO,0,0.19805431,16067 -135184,Cc1cc(C)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,0,0.7901517,325 -135196,CCCc1cnc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc1,0,0.23016444,13655 -135209,O=C(O)CCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.14193825,20367 -135210,CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.17610139,17788 -135224,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCC1,0,0.18009011,17474 -135247,CCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N1CCCCC1,0,0.06867199,23739 -135254,Cc1nn(-c2ccccc2)nc1CNS(C)(=O)=O,0,0.2535616,12046 -135269,Nc1nc(C(F)(F)F)cc(=O)[nH]1,0,0.2542793,12002 -135282,Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)c(C)c2O)cc1,0,0.4831268,3442 -135291,COc1ccc(NC(=O)CC(CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.23377965,13396 -135294,CC(NCc1ccccc1)c1ccccc1O,0,0.2816943,10329 -135297,CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccc(C)cc3n2)cc1,0,0.3170058,8525 -135319,COC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)n1C,0,0.23176593,13538 -135334,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br,0,0.14085399,20449 -135337,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1cccc(Cl)c1,0,0.530483,2570 -135388,CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1,0,0.4001683,5441 -135394,Cc1cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)nn1C(C)(C)C,0,0.30618727,9014 -135396,CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C)cc1,0,0.45941564,3901 -135423,CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)[nH]c1=O,0,0.21268691,14945 -135452,COc1cccc(Oc2ccc(OC)cc2C(=O)O)c1,0,0.22675581,13906 -135456,COCCCNC(=S)N/N=C/c1ccc(O)cc1,0,0.64291734,1245 -135496,Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccccc2)cc1,0,0.30557463,9052 -135506,CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1c(Cl)cccc1[N+](=O)[O-],0,0.81930816,234 -135511,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1,0,0.16658054,18537 -135540,Cc1cc(C(F)(F)F)cc(NNC(=O)NC(=O)c2ccc(Cl)cc2)n1,0,0.45543647,3985 -135558,CN(C)c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1,0,0.23842378,13046 -135565,CC(=O)Nc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.40771988,5198 -135592,NC(=O)N/N=C\c1cccs1,0,0.5479722,2314 -135599,CCCS(=O)(=O)C/C(N)=N/OC(=O)c1ccccc1Cl,0,0.26088977,11575 -135615,COCc1cc(=O)[nH]c(/N=C(\N)Nc2c(F)cccc2F)n1,0,0.18139812,17385 -135619,Cc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O,0,0.26828977,11135 -135622,N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.8682649,116 -135644,COCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc12,0,0.48112574,3472 -135649,CS(=O)(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.37307447,6312 -135652,NS(=O)(=O)c1ccc(NNC(=O)c2cccs2)cc1,0,0.30990762,8830 -135653,NS(=O)(=O)c1ccc(NNC(=O)c2sccc2Cl)cc1,0,0.36195236,6658 -135682,O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)Nc1cccc(C(F)(F)F)c1,0,0.5996683,1690 -135727,CCOC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)c1,0,0.31894794,8444 -135745,Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1Cl,0,0.4435087,4257 -135756,C=CCNC(=O)NC(=O)c1csc([N+](=O)[O-])c1,0,0.41533077,4981 -135779,Nc1ncnc(Nc2ccc(F)c(Cl)c2)n1,0,0.42580616,4689 -135780,Cc1c(Cl)cccc1NC(=S)N/N=C/c1ccccc1Cl,0,0.75274557,484 -135822,O=C(O)COCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.22809032,13799 -135823,O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.6106409,1561 -135841,COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.1550986,19380 -135849,COC(C[C@@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC,0,0.252828,12085 -135852,CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4ccccc43)C21,0,0.16869546,18364 -135867,O=C(O)CCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.21610446,14676 -135869,COC(C[C@H](O)C[C@H](O)COCc1ccccc1)OC,0,0.13498738,20857 -135880,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.590871,1787 -135891,Clc1cccc(Cl)c1C1=NOC(c2nnc(-c3ccccc3)o2)C1,0,0.2860064,10071 -135908,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)c1ccc(Cl)cc1Cl,0,0.74324864,529 -135917,CN1C(C(=O)NCc2ccco2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.26047748,11601 -135926,Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.4882195,3355 -135927,CNC(=O)c1nc(C)c(C2(C)CC(c3ccccc3)=NO2)s1,0,0.40586492,5256 -135943,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.38361186,5959 -135958,Cc1nc(C(=O)NCCC(C)C)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.29618943,9512 -135963,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccc(C#N)cc2)=NO1,0,0.5478311,2319 -136008,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.11323399,22166 -136015,C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.06566878,23787 -136031,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.09192655,23098 -136032,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.12312684,21596 -136036,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1,0,0.10328004,22646 -136042,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.07675716,23578 -136048,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.07392586,23635 -136069,Cc1cccc(CNc2ccc(C(CC(N)=O)NC(=O)c3cccc(Br)c3)cc2[N+](=O)[O-])c1,0,0.15204221,19644 -136104,COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.6037504,1634 -136110,CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12,0,0.4931971,3270 -136127,COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.18893534,16782 -136133,COc1ccc(C(CCN2CCCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.35455248,6938 -136134,CCN(CC)CCC(c1ccc(OC)cc1)c1c(O)cc(OC)cc1OC,0,0.44772872,4155 -136136,COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.5679713,2059 -136145,COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.27964836,10444 -136154,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC,0,0.55527085,2208 -136179,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1,0,0.3277964,8065 -136190,COc1ccc(C2/C=C\CN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.19716446,16134 -136192,CCCCCCNC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.19872387,16001 -136194,COc1ccc(C2/C=C\CN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.24004504,12938 -136200,COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1,0,0.3182108,8476 -136217,CN(C)c1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.4014937,5390 -136220,CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.5271311,2642 -136221,CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.6429983,1242 -136222,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCCCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.6241369,1434 -136233,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1Br,0,0.3764587,6193 -136237,Cc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1,0,0.3813014,6032 -136253,CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1,0,0.29912806,9375 -136285,Cc1ccc(F)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1,0,0.18867306,16799 -136289,Cc1ccc(SCCN2CCN(CC(C)C)CCC2=O)cc1,0,0.17457242,17903 -136307,CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.5528307,2242 -136341,COc1ccc(-c2c([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC,0,0.5546171,2214 -136358,COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.6028087,1649 -136416,O=c1cc(-c2cccc(Cl)c2)oc2cccc(O)c12,0,0.5662535,2078 -136443,C=C1CCN(C(Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21,0,0.24479175,12633 -136478,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C,0,0.16943862,18304 -136481,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C,0,0.2276431,13837 -136525,CCCCCCCC/C=C\CCCCCCCC(=O)O,0,0.4167261,4937 -136540,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.08091944,23469 -136541,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)c1,0,0.1694322,18305 -136545,COc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.17671539,17737 -136557,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.14702494,20011 -136563,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1,0,0.17207989,18083 -136565,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1,0,0.13890693,20579 -136572,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@H](C)c2ccccc2)cc1,0,0.29351768,9657 -136601,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24879098,12353 -136628,CCC(=O)c1c(O)cc(O)cc1O,0,0.3001477,9324 -136663,O=c1oc2cc(O)ccc2s1,0,0.28520063,10118 -136674,CCOC(N)=O,0,0.2750161,10708 -136698,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0,0.21420503,14830 -136742,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,0,0.40569144,5262 -136748,COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,0,0.5529053,2235 -136750,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,0,0.5749001,1984 -136752,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0,0.8952979,72 -136767,CC1(C)OC2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321,0,0.51142275,2919 -136769,CCCCCCCCCCCCCCCCCCOCC(O)CO,0,0.22833724,13780 -136771,CN1CC(=O)N=C1N,0,0.23454995,13325 -136792,N[C@@H](C(=O)O)[C@@H]1CC(Cl)=NO1,0,0.18938531,16749 -136798,CC(=O)N[C@@H](CS)C(=O)O,0,0.08043609,23484 -136806,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.23866603,13029 -136819,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0,0.17696872,17720 -136823,CC(C)NCC(O)c1ccc(N)c(C#N)c1,0,0.28178084,10325 -136835,CC(C)NCC(O)c1ccc2ccccc2c1,0,0.2888435,9900 -136838,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0,0.23554364,13237 -136841,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.19641125,16188 -136842,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0,0.23674619,13149 -136848,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1,0.7125299,690 -136851,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0,0.55780643,2174 -136860,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0,0.38271382,5992 -136863,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.8763001,103 -136866,NC(=Nc1ccccc1)Nc1ccccc1,0,0.40936902,5157 -136902,COC(=O)c1ccccc1O,0,0.34694064,7274 -136919,CC(=O)OCC(COC(C)=O)OC(C)=O,0,0.19913599,15965 -136927,Nc1ccc([As](=O)(O)O)cc1,0,0.30473062,9098 -136933,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,0.28905496,9883 -136941,N[C@H](CO)C(=O)O,0,0.22208013,14248 -136947,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0,0.2562273,11870 -136953,NC(=O)NNc1ccccc1,0,0.22257207,14219 -136957,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0,0.50807965,2976 -136982,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0.16946939,18297 -137020,NC(=O)CC[C@@H](N)C(=O)O,0,0.13818058,20632 -137042,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,0,0.43169737,4545 -137053,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,0,0.23509961,13273 -137054,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0.45371747,4023 -137066,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,0,0.24888101,12349 -137070,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.25137997,12170 -137084,COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,0,0.93976414,28 -137085,COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,0,0.93976414,29 -137113,Cn1c(O)c(N=NC(N)=S)c2ccccc21,0,0.41483134,4996 -137121,CCC(=O)Nc1ccc(O)cc1,0,0.2734091,10805 -137173,NC(=O)OCCCc1ccccc1,0,0.24287854,12739 -137184,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,0,0.2602468,11619 -137227,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.13278659,20974 -137241,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0,0.35457164,6936 -137243,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0,0.1995116,15936 -137249,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,0,0.5466961,2343 -137253,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,0,0.26781878,11160 -137260,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0.36578196,6523 -137280,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.14373532,20250 -137282,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.14373532,20251 -137320,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,0.635805,1313 -137337,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,0,0.53830934,2458 -137361,CCCCCCCCCCCCCCCCCCCCCCO,0,0.26187083,11522 -137363,Cc1ccc(C(C)C)c(O)c1,0,0.25803983,11760 -137364,Cc1ccc(C(C)C)c(O)c1,0,0.25803983,11761 -137378,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0,0.34220886,7475 -137388,NC[C@H](O)c1ccc(O)c(O)c1,0,0.30586076,9033 -137393,OC1C(O)C(O)C(O)C(O)C1O,0,0.26995116,11024 -137454,O=C(O)CNC(=O)c1ccccc1,0,0.1455405,20108 -137455,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,0,0.39895165,5483 -137456,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0,0.2803352,10400 -137475,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.08221976,23435 -137486,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0,0.38019386,6071 -137518,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0,0.22302648,14191 -137522,CC(O)C(O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,0,0.13754418,20676 -137531,CC(Cc1ccccc1)NC=O,0,0.32144132,8349 -137554,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0,0.5389175,2449 -137557,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,0,0.21398295,14853 -137584,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0,0.33186823,7887 -137585,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0,0.33186823,7888 -137586,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,0,0.31111953,8769 -137595,O=C(OC1CN2CCC1CC2)c1ccccc1,0,0.10554631,22543 -137605,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,0,0.12697218,21326 -137642,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,0,0.6598637,1077 -137657,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,0,0.5544244,2217 -137661,Oc1ccc(Cl)c2c1CCC2,0,0.3930478,5655 -137662,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,0,0.6505479,1163 -137665,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,0,0.19418424,16352 -137672,CC(=O)Nc1ccc(OC(C)=O)cc1,0,0.21580525,14699 -137679,CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.15623507,19295 -137709,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.19044948,16667 -137712,CN1CCN(C(=O)C2CCCCC2)CC1,0,0.21584916,14695 -137725,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0,0.16224444,18854 -137729,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,0,0.5053153,3043 -137733,OCCOCCOCCO,0,0.13860446,20600 -137735,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0,0.26043263,11606 -137736,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0,0.44177186,4312 -137739,CCC(C(N)=O)N1CCCC1=O,0,0.18195286,17356 -137740,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,0,0.28150365,10339 -137751,O=[Bi]OC(=O)O[Bi]=O,0,0.28454244,10169 -137757,CCCCCCCCCCCCCCCCN,0,0.26788592,11155 -137773,O=C(O)[C@@H]1CSCN1,0,0.23295027,13462 -137782,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2O,0,0.44199327,4303 -137785,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,0,0.21441777,14809 -137809,C=CCCCCCCCCC(=O)OC,0,0.30320504,9175 -137817,O=[N+]([O-])c1cc(I)c(O)c(I)c1,0,0.5056488,3029 -137832,O=c1[nH]c(=O)c2ccccc2o1,0,0.3130432,8685 -137837,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.35423085,6962 -137838,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C,0,0.7611406,445 -137842,CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,0,0.74668187,508 -137859,O=C(O)c1nsc(Cl)c1Cl,0,0.105158046,22557 -137875,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.28534937,10107 -137930,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1,0,0.20756873,15304 -138017,CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.095368795,22966 -138026,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.2421549,12789 -138058,CC(C)Cn1c(SCC#N)nc2ccccc2c1=O,0,0.26442453,11366 -138060,CCc1nnc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1,0,0.19493678,16296 -138069,C=CCn1c(SCC(=O)NCCOC)nc2scc(-c3ccco3)c2c1=O,0,0.16666575,18530 -138116,Cc1ccc(-c2nnc(SCC#N)n2N)cc1,0,0.17193988,18094 -138152,O=C(CNC(=O)c1ccc(Cl)cc1)NCCCn1ccnc1,0,0.14275777,20317 -138198,Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.14261787,20326 -138199,COCCNC(=O)c1ccc2ccccc2n1,0,0.31216946,8727 -138222,O=C(O)CSc1nnc(-c2ccco2)o1,0,0.074953035,23608 -138223,Cn1ccnc1SCC(=O)Nc1sccc1C#N,0,0.24285664,12741 -138251,COc1ccccc1NC(=O)Nc1ccc(Br)cn1,0,0.32181332,8329 -138270,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.10670593,22489 -138291,N#Cc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.48992342,3328 -138310,O=C(COC(=O)c1cccs1)NCc1ccccc1,0,0.19881442,15990 -138334,COC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)s1,0,0.27514058,10702 -138341,CSc1ncccc1C(=O)OCc1ccccc1F,0,0.15792559,19170 -138347,COc1cc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c(OC)c1OC,0,0.34502295,7351 -138357,CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.08968881,23192 -138361,CC1(C(=O)O)Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C21,0,0.45620424,3968 -138418,O=S(=O)(/N=C/c1ccccc1O)c1cccs1,0,0.6277219,1397 -138468,CC(=NC(C)C)C1=C(O)CCC1=O,0,0.24862649,12365 -138469,COC(=O)CSc1nnnn1-c1ccccc1,0,0.13710324,20710 -138493,Cc1ccccc1NC(=O)CSc1nnnn1C,0,0.13658543,20751 -138509,CCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1,0,0.51263493,2904 -138510,CC(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.16193701,18878 -138511,Cc1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1O,0,0.18978654,16720 -138526,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.15705281,19241 -138529,COc1ccc(-c2nnc(SCC(N)=O)n2N)cc1,0,0.12460768,21491 -138561,CCOc1ccc(OCCN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.30549288,9059 -138569,COC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1,0,0.30124632,9267 -138598,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NCc1ccco1,0,0.16248812,18833 -138604,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1,0,0.3071372,8965 -138611,CCN(CC(=O)NC(C)C)C(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.14651735,20032 -138614,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.041279677,23977 -138639,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1,0,0.18242155,17315 -138658,CC(C)=CC(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.14058185,20479 -138681,CC(C)CNC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1,0,0.098696195,22829 -138686,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07882152,23522 -138689,CC1CC(C)CN(CC(C)(C)NS(=O)(=O)c2ccccc2)C1,0,0.2697363,11041 -138701,COc1ccc(CCNC(=O)C2=COCCO2)cc1,0,0.22117636,14306 -138727,Nc1nc(SCCOc2ccccc2)n[nH]1,0,0.22841212,13775 -138732,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccc(C)cc1C,0,0.1580066,19159 -138743,N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccn1,0,0.41085488,5100 -138749,COc1cccc(Nc2nnc(SCn3nnc4ccccc4c3=O)s2)c1,0,0.2799115,10436 -138786,CN(C(=O)CSc1nc(-c2ccc(F)cc2)cs1)C1CCS(=O)(=O)C1,0,0.065856434,23783 -138800,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.20102999,15821 -138851,CCCc1c(C)c2ccc(OCC(C)=O)cc2oc1=O,0,0.2982565,9415 -138859,CN(C)/C=N/c1sccc1C(N)=O,0,0.34078345,7536 -138862,CCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1,0,0.46437246,3795 -138902,CCN1C(=O)c2cccc3c(NC(=O)C(C)(C)C)ccc1c23,0,0.41734236,4920 -138998,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1O,0,0.19021161,16687 -139008,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)c3ccc(C#N)cc3)[nH]c2c1,0,0.2029424,15681 -139026,COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.12943098,21174 -139030,COC(=O)c1cc(-c2c(C)oc3cc(O)ccc3c2=O)c(C)o1,0,0.6884223,858 -139036,Cc1[nH]nc2c1C(c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2,0,0.17182055,18101 -139048,Cc1nnc(Oc2ccccc2F)c2ccccc12,0,0.38722584,5846 -139075,NC(=O)CSc1ncc(-c2ccccc2)[nH]1,0,0.10364871,22634 -139103,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(Cl)cc1,0,0.11583186,22012 -139147,Cc1nccn1-c1ccc(C(F)(F)F)cc1NC=O,0,0.45084745,4085 -139186,CSC(=NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,0.27275577,10847 -139204,CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)[nH]c2c1,0,0.095604554,22956 -139255,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1,0,0.08058054,23479 -139267,COc1ccc(Cc2nnc(SCC(=O)c3ccccc3)o2)cc1,0,0.23388895,13387 -139269,O=C(COc1c(F)c(F)cc(F)c1F)NC(=O)NC1CCCC1,0,0.07242684,23662 -139293,Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16891949,18345 -139294,COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1OC,0,0.3767554,6181 -139334,C=CCSc1nc2ccccc2[nH]1,0,0.18096514,17419 -139343,NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1,0,0.29513177,9568 -139370,Cc1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.10971525,22321 -139372,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC,0,0.20326862,15658 -139373,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC,0,0.20326862,15659 -139416,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1,0,0.3776121,6150 -139422,CN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2,0,0.09360295,23043 -139433,Cc1ccccc1-n1nnnc1SC1CCOC1=O,0,0.19426341,16343 -139435,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.11053737,22280 -139444,CCCn1nnc(NC(=O)c2cccc(OCC(C)C)c2)n1,0,0.2790658,10477 -139449,CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21,0,0.22581747,13983 -139461,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cc(Cl)ccc1C#N,0,0.32254663,8295 -139464,CCOC(=O)c1cnn(-c2ccccn2)c1N,0,0.14406876,20226 -139469,CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.09104791,23135 -139476,CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1,0,0.13413556,20900 -139486,Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,0,0.15404089,19476 -139537,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1,0,0.35423774,6961 -139589,CC(C)Cn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccco1,0,0.19807304,16064 -139634,C/C(N)=C(/C#N)C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.23657683,13162 -139638,CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Cl,0,0.20055269,15867 -139652,COc1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1,0,0.27829316,10521 -139656,CCCC(=O)Nc1nc(C(=O)OCC)cs1,0,0.16799562,18421 -139701,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1OC,0,0.41941983,4863 -139790,CN(C)P(=NC(=O)COc1ccc(Cl)cc1Cl)(N(C)C)N(C)C,0,0.2994301,9361 -139803,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O,0,0.18783696,16868 -139810,Cc1ccc(N(CC(N)=O)C2SC(=O)NC2=O)cc1,0,0.13292916,20962 -139822,CC(Cc1cccs1)NC(=O)Nc1ccccc1,0,0.19021723,16685 -139826,O=S(=O)(NCc1cccnc1)c1cccs1,0,0.18586987,17030 -139837,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCOCC1,0,0.18037742,17459 -139847,COc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cn1,0,0.129398,21177 -139865,Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1,0,0.5280006,2623 -139874,COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1,0,0.3059046,9030 -139893,Cn1nnnc1SCC(=O)N1c2ccccc2Sc2ccccc21,0,0.39091218,5738 -139906,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCO2,0,0.08896469,23214 -139929,CC(C)CC(NC(N)=O)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.13866344,20596 -139935,CC1(C)CC(NS(=O)(=O)c2ccccc2)CC(C)(C)N1,0,0.2714371,10923 -139977,O=C1Nc2ccccc2C12OCCO2,0,0.26927757,11075 -139985,Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl,0,0.30382374,9146 -140036,Nc1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl,0,0.117410414,21919 -140097,O=C(COC(=O)c1cccs1)NCc1ccc2c(c1)OCO2,0,0.1567953,19256 -140100,Cc1cccc(Nc2ccccc2)c1,0,0.35552976,6902 -140101,O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,0,0.107635126,22433 -140127,Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c(C)c1,0,0.46483105,3784 -140138,Cc1cc(C)n2nc(C(=O)OCCOc3ccc(F)cc3)nc2n1,0,0.3831764,5977 -140149,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCc2ccccc2C1,0,0.25490203,11952 -140150,N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.19881845,15989 -140201,CCc1ccc2c(CN(CC)Cc3nc4ccccc4c(=O)[nH]3)cc(=O)oc2c1,0,0.60529053,1620 -140217,O=C(COC(=O)c1ccco1)Nc1ccc(Br)cc1,0,0.07538091,23599 -140225,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(=O)NCC(C)C,0,0.19973718,15920 -140227,CCOC(=O)c1c(-c2ccco2)csc1N,0,0.26301694,11451 -140246,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1,0,0.57876706,1940 -140247,CCOc1ccccc1-c1cc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.41670117,4938 -140252,Cc1ccccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1,0,0.31884006,8449 -140270,CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13977121,20538 -140282,Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C,0,0.49703166,3182 -140286,Cc1cc(C)n2c(SCCC(C)C)nnc2n1,0,0.16706921,18509 -140288,CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.7928327,316 -140295,CCc1nnc(NC(=O)CN2CCOCC2)s1,0,0.1269451,21330 -140320,CC(C)NC(=O)NC(=O)COC(=O)Cc1ccsc1,0,0.18848273,16820 -140328,Cc1nnc(NC(=O)c2ccccc2F)s1,0,0.22795245,13810 -140335,CN(CC(=O)Nc1sccc1C#N)C1CCCCC1,0,0.30663234,8992 -140347,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)o1,0,0.11589223,22003 -140413,Cc1nn(-c2ccccc2)c2nc(-c3ccco3)cc(C(=O)O)c12,0,0.2903481,9824 -140426,O=C1OCCC1Sc1nnc(-c2ccccc2)o1,0,0.24415076,12680 -140458,Cc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1,0,0.40151766,5389 -140464,CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3,0,0.18272936,17289 -140468,Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.24133162,12862 -140490,CN=C1SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,0,0.14535014,20130 -140492,CCCc1cc(C(=O)Cc2ccc(C(=O)OCC)o2)c(O)cc1O,0,0.24509595,12606 -140516,CCOc1ncccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.31922,8434 -140519,CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O,0,0.2662652,11255 -140540,Cc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1,0,0.08782325,23254 -140549,CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.107851855,22422 -140588,c1ccc2c(c1)oc1c(NCc3ccc4c(c3)OCO4)ncnc12,0,0.3121941,8724 -140629,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O,0,0.37800607,6140 -140653,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.21297465,14920 -140680,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.20455545,15553 -140686,CCC1CCc2sc(C(=O)O)cc2C1,0,0.0924672,23078 -140698,CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC,0,0.21245958,14973 -140730,CCOC(=O)c1[nH]nc(N)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.4918703,3294 -140733,Cc1c(NC(=O)CN2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C,0,0.07051411,23700 -140734,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.18857849,16811 -140773,Cc1cccc(NCC(=O)Nc2cccc(C)c2C)c1C,0,0.38057098,6056 -140811,Nc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl,0,0.091249116,23123 -140841,O=C(OCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.19350597,16407 -140848,CCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C,0,0.2816283,10331 -140861,NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.11285397,22181 -140871,O=C(CSc1ccccc1)Nc1ccccc1N1CCOCC1,0,0.2139241,14861 -140880,NC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.22726299,13872 -140896,COc1cccc(NC(=O)COC(=O)c2ccco2)c1,0,0.06804955,23752 -140906,CCN(C(=O)COC(=O)c1cccnc1SC)C1CCS(=O)(=O)C1,0,0.08061392,23478 -140913,Cc1ccc(Cn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1,0,0.31961912,8410 -140915,COc1ccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)cc1,0,0.15221307,19634 -140967,Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2C)cc1,0,0.18519948,17079 -140979,COc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.10734005,22454 -141000,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C,0,0.12638962,21373 -141026,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)ccc2OC)c1C,0,0.5188915,2800 -141040,Cc1cccc(-n2nnnc2SCc2csc(-c3ccccc3)n2)c1,0,0.2959909,9520 -141052,CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1,0,0.20329951,15656 -141077,COc1cc(OC)cc(C(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.3213763,8350 -141125,COC(=O)c1nnn(Cc2ccccc2)c1N,0,0.15135644,19697 -141137,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1,0,0.14809923,19941 -141142,COc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1,0,0.10063825,22757 -141205,CC(C)(C)NC(=O)NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.10303974,22658 -141221,Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)no1,0,0.36328557,6602 -141239,CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2,0,0.4884938,3349 -141244,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1,0,0.37782988,6144 -141313,CCN(CC)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.24289812,12736 -141318,CCOc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.2149129,14771 -141359,CN(C)P(=NC(=S)c1cccn1C)(N(C)C)N(C)C,0,0.34762514,7240 -141364,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.15125631,19702 -141381,COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC,0,0.38488793,5909 -141383,Brc1[nH]nc2ccccc12,0,0.14519571,20136 -141421,Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1,0,0.20464687,15545 -141425,COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC,0,0.31052825,8799 -141429,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.54038596,2423 -141453,CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1,0,0.18534933,17067 -141457,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2cccs2)cs1,0,0.12305932,21603 -141463,CN=C(Nc1cc(C)nn1CCC#N)c1ccccc1,0,0.2028622,15689 -141477,CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)NC3=NCCS3)c2)CC1,0,0.11740045,21920 -141479,COc1ccccc1OCCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.21107869,15064 -141563,CCCc1ccc(C(=O)CCC(=O)O)cc1,0,0.10904496,22360 -141568,COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1,0,0.64326775,1238 -141599,COc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.19235317,16506 -141603,CCOC(=O)c1cnc2scnn2c1=O,0,0.33097154,7924 -141633,CCOc1c(Br)cc(C2NS(=O)(=O)N=C3CCCCCN32)cc1OC,0,0.27568093,10672 -141663,Cc1csc(NC(=O)c2cnccn2)n1,0,0.2585791,11715 -141666,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.24164997,12827 -141676,O=C(OCC(=O)N1CCCCC1)c1cc2ccccc2cc1O,0,0.31290227,8695 -141685,O=C(Nc1nccs1)c1cnccn1,0,0.2916503,9755 -141693,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.22828883,13781 -141701,CCOC(=O)N=S(N)(=O)c1ccccc1,0,0.31970546,8407 -141706,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.13132836,21069 -141718,Cc1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)n1-c1ccccc1,0,0.07174789,23673 -141720,O=C(NCCC1=CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12596206,21402 -141728,CC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.16010395,19002 -141741,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1,0,0.3387353,7613 -141742,Cc1[nH]nc2ncc(C(=O)c3ccccc3O)cc12,0,0.49390885,3247 -141753,CCOC(=O)Cc1csc(/C(=N/O)C(N)=O)n1,0,0.08407555,23372 -141765,CC(C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O,0,0.112685814,22192 -141790,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2,0,0.22506176,14031 -141826,COC(=O)NC1CCS(=O)(=O)C1,0,0.16009983,19003 -141845,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,0,0.21902311,14465 -141846,COC(=O)c1ccc(-c2nc(O)c3cnccn23)cc1,0,0.52127135,2754 -141888,O=C(NC1CCCc2ccccc21)c1cccnc1,0,0.19803947,16070 -141907,Cc1ccc(N2C(=O)CSC2c2cccs2)cc1,0,0.22952735,13706 -141920,COc1ccc(-c2nc(C#N)c(NC(C)C)o2)cc1,0,0.3084606,8900 -141930,COc1ccc(OC)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.1526643,19597 -141965,O=C(NCc1cccs1)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.093393095,23048 -141969,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)CC(C)O1,0,0.05468481,23903 -141973,OC(COc1ccc2ccccc2c1)CN1CCOCC1,0,0.2010705,15818 -142017,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccco1,0,0.17576088,17814 -142024,Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1,0,0.3105756,8798 -142055,O=C(CCC(=O)c1cccs1)Nc1ccccc1F,0,0.07900923,23518 -142071,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(CC)c1C,0,0.18282303,17282 -142089,CC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1,0,0.18578671,17038 -142109,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1,0,0.2574697,11798 -142159,CN(C)/C=N/c1sc2c(c1C#N)CCC2,0,0.24573539,12572 -142160,CC(O)CNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3,0,0.56086826,2140 -142175,O=C(Nc1nccs1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.55564916,2200 -142184,Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.110573746,22276 -142194,Nc1ccccc1SCc1cn2ccccc2n1,0,0.25600153,11883 -142208,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,0,0.20254286,15710 -142213,Cc1ccc2nc(SCC(=O)N3CCCC3)[nH]c2c1,0,0.14807537,19944 -142247,CCOC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.41249746,5055 -142296,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C,0,0.2569841,11830 -142305,O=C(COc1ccccc1Cl)NCCCN1CCOCC1,0,0.14070022,20462 -142340,Cn1cccc1C(=O)Nc1nccs1,0,0.2488712,12351 -142349,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1,0,0.22897549,13740 -142367,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.19406006,16361 -142369,O=C(CSc1nc2ccccc2[nH]1)c1ccco1,0,0.13731821,20698 -142371,CC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.13938138,20555 -142389,CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C,0,0.23095024,13594 -142427,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccn1,0,0.3143613,8627 -142434,COc1cc(SC)ccc1C(=O)OC1CCOC1=O,0,0.2558071,11894 -142445,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCO2)c1,0,0.19959463,15927 -142460,Cn1c(=NC(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21,0,0.1942967,16340 -142463,CNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.20847803,15238 -142473,COC(=O)CCN1CCC(C(N)=O)CC1,0,0.18614101,16998 -142475,Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1,0,0.35664034,6860 -142509,Cc1ccc(C)c(Oc2nnnn2-c2ccccc2)c1,0,0.53999513,2430 -142523,Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1cccc(Cl)c1C,0,0.16853008,18377 -142576,Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12,0,0.39841178,5506 -142577,COc1ccc(CNC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1,0,0.30416885,9127 -142582,O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.12315944,21594 -142599,CCCCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCOCC1,0,0.18153079,17378 -142610,O=C(c1nnc(-c2ccncc2)o1)c1ccccc1Cl,0,0.29701474,9468 -142638,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.086137526,23315 -142639,COP(C)(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.31695706,8527 -142642,CCOC(=O)Nc1cccc2ccccc12,0,0.32741255,8082 -142660,O=c1c2ccccc2n2cnnc2n1-c1ccccc1,0,0.33328623,7833 -142673,CCOC(=O)Cc1csc(SCC(=O)/C(C#N)=C(\C)N)n1,0,0.131643,21050 -142679,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1,0,0.13177745,21043 -142725,Cc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1,0,0.124829374,21478 -142728,Cc1cc(=O)[nH]c(SCC(=O)NCc2ccco2)n1,0,0.10170606,22713 -142753,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,0,0.10753278,22444 -142795,COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1,0,0.57954717,1929 -142864,COc1ccc2ccccc2c1/C=N/O,0,0.6922377,831 -142893,COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,0,0.23554401,13236 -142900,CN=C(Nc1cc(C)nn1CCC#N)c1ccccc1F,0,0.28536355,10106 -142913,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.14945449,19845 -142915,CC(C)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.2973079,9453 -142916,Cc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.18392786,17180 -142928,CCN(CC)C(=O)CSCC(=O)Nc1ccccc1,0,0.08516211,23344 -142940,CCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nnc1-c1cccs1,0,0.24694055,12480 -143062,O=C(COC(=O)c1ccccc1)NCc1ccco1,0,0.16118689,18929 -143071,CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC2=NCCS2)cc1,0,0.13515209,20846 -143074,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C(N)=O)CC1,0,0.42721424,4655 -143081,Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1,0,0.08758914,23268 -143108,CCOc1ccc(C(N)=O)cc1OC,0,0.21007866,15132 -143118,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cn1,0,0.14984433,19822 -143123,CCCCC(O)(C(NC=O)C(=O)OC)C(F)(F)F,0,0.40780368,5195 -143130,C/C(N)=C(/C#N)C(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.15127341,19700 -143165,COc1ccc(N2C(=O)C(CC(=O)O)S/C2=C\C(C)=O)cc1,0,0.17042056,18221 -143211,O=C1NCCN1Cc1cccc(Cl)c1,0,0.2462031,12536 -143280,COc1ccccc1-c1cc(C(=O)NCc2ccco2)no1,0,0.37941095,6096 -143338,CN(CCC#N)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12248138,21624 -143361,COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.11394109,22120 -143369,CC/C(O)=C(/C#N)c1nnc2n1CCCCC2,0,0.18508096,17093 -143376,CSc1nccn1CC(=O)Nc1ccc(F)cc1,0,0.16151196,18909 -143380,CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1,0,0.621857,1461 -143412,CCOC(=O)N1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1,0,0.18123911,17402 -143426,COc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCC2)c2ccco2)cc1,0,0.09230441,23086 -143442,CCOC(=O)c1[nH]c(C(=O)O)c(CCC(=O)OC)c1C,0,0.103372686,22641 -143446,Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,0,0.41689873,4933 -143449,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCc1ccco1,0,0.2189005,14475 -143473,COc1ccc(NC(=O)Cn2cccc2)c(OC)c1,0,0.06345168,23811 -143474,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1,0,0.41756448,4915 -143475,COc1ccc(Cl)cc1NC(=O)c1ocnc1C,0,0.32455796,8204 -143482,CCOCCCNC(=O)C(NC(=O)c1cnccn1)c1ccc(OC)cc1,0,0.1658764,18578 -143502,Cc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1,0,0.33201373,7884 -143507,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.2175263,14555 -143572,CCC(CC)C(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.22455409,14079 -143604,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20295136,15679 -143619,CCn1c(=S)sc2c(=O)[nH]c(C)nc21,0,0.3481895,7207 -143632,COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1,0,0.21534319,14736 -143645,O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1,0,0.13403001,20906 -143655,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.2107068,15097 -143667,CCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.3929272,5658 -143671,COc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.2531446,12068 -143677,O/N=C1/CCSc2ccccc21,0,0.3570058,6841 -143718,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.118949875,21819 -143731,CSc1ccc(/C=N/n2nnnc2N)cc1,0,0.23395118,13380 -143746,C=CC(O)(C#CCN(CC)CC)c1ccccc1,0,0.5244777,2688 -143751,COc1ccccc1CNC(=O)C(NC(=O)C1CCCCC1)C(C)C,0,0.09425063,23013 -143789,CCC(Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)O,0,0.3912384,5721 -143792,Cc1cc(C)cc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c1,0,0.3759146,6209 -143794,c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1,0,0.43239614,4527 -143807,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCCN4CCOCC4)ccc32)cc1,0,0.46284568,3834 -143865,CC1(C)OC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)O1,0,0.28738245,9999 -143876,Cc1ccc(C)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,0,0.28620198,10063 -143881,COCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1,0,0.17478599,17891 -143884,COc1cccc(C2CC(c3ccccc3Cl)n3nnnc3N2)c1,0,0.2923031,9723 -143898,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.16825992,18401 -143907,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C,0,0.30572814,9043 -143952,COc1ccccc1Cn1cnc2cccnc21,0,0.24200384,12807 -143996,Cc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.15974148,19031 -144012,CCOC(=O)c1csc(Nc2nc3ccc(F)cc3s2)n1,0,0.6136889,1527 -144021,Cc1ccccc1-c1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1,0,0.5725414,2011 -144042,O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1,0,0.46617633,3763 -144072,CC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O,0,0.10568249,22538 -144084,N#Cc1cccc(NC(=O)Nc2cccs2)c1,0,0.1859856,17015 -144098,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.12738639,21306 -144112,Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.40603274,5249 -144115,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1,0,0.2305784,13614 -144116,CC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1,0,0.5286025,2611 -144118,COc1ccc(CNC(=O)C2CC(c3ccc(OC)cc3)=NO2)cc1,0,0.49351192,3258 -144132,CCOc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.2697489,11039 -144133,CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.24258347,12763 -144140,CCN(CC)CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.28901908,9885 -144166,CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1,0,0.35399267,6973 -144169,CCOC(=O)c1cccc(NS(=O)(=O)c2cnc[nH]2)c1,0,0.15817994,19147 -144200,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.10795627,22416 -144221,CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,0,0.7697286,402 -144263,COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1,0,0.34426713,7384 -144285,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1CCc1ccc(OC)cc1,0,0.23328434,13434 -144332,CCS(=O)(=O)NCc1cn2ccsc2n1,0,0.122183874,21640 -144348,CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.47381973,3618 -144376,CCOc1c(N2CCCCC2)c(=O)c1=O,0,0.22345933,14159 -144386,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.22116917,14308 -144402,COc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)cc1,0,0.1685085,18379 -144417,CC(C)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.17509724,17870 -144441,COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC,0,0.15011255,19798 -144464,O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19482958,16304 -144510,COC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.39208117,5683 -144512,Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.052608922,23919 -144515,Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1ccccc1F,0,0.2565441,11848 -144520,COC(=O)C(Nc1nccs1)(OC)C(F)(F)F,0,0.2522325,12119 -144528,COC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OC,0,0.17513607,17864 -144540,CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCC1CCCO1,0,0.15524936,19375 -144550,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)C(C)C)cc1,0,0.1643475,18694 -144565,O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCCCC1,0,0.15166457,19675 -144602,CC(C)Oc1ccc2nnnn2n1,0,0.18334249,17231 -144605,Cc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1,0,0.16257024,18828 -144687,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)c(C)c2)C3C1=O,0,0.11243652,22202 -144694,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2c(F)cccc2F)CC1,0,0.0813736,23457 -144712,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc1,0,0.23969084,12956 -144728,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)n2ncnc2N1,0,0.436924,4420 -144757,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1,0,0.3610962,6681 -144766,CCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.22505929,14032 -144790,O=C(NCN1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.20224312,15732 -144796,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1,0,0.4206541,4817 -144818,Cc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc(C)c1C(=O)O,0,0.08236009,23428 -144824,CCCc1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.22754222,13852 -144843,COc1ccc(C(CC(=O)O)NC(C)=O)cc1OC,0,0.09743371,22887 -144858,Cc1ccc(Cl)cc1NC(=O)Cn1cccc1,0,0.121261746,21698 -144861,CCOC(=O)C1CCCN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1,0,0.10709077,22464 -144863,Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)no1,0,0.33395848,7801 -144889,Cc1cccc(NC(=O)Cn2cccc2)c1,0,0.08616799,23313 -144906,COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1,0,0.7315054,579 -144925,CCCCN(C)C(=O)Cn1cnc2sc(C)cc2c1=O,0,0.17623833,17775 -144931,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccs3)ccc21,0,0.14837874,19915 -144961,O=C(O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.09021808,23172 -144963,COCCn1c(C)c(C(=O)O)sc1=S,0,0.13422783,20895 -144967,COc1ccccc1NC(=O)CCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.1027361,22673 -144974,N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1,0,0.60576534,1614 -144982,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.09179427,23106 -144996,CCn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.42031386,4831 -145003,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2)cc1,0,0.22095984,14324 -145009,O=C(Cc1ccccc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.19322857,16429 -145023,CCOC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O,0,0.19335529,16417 -145053,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3C(C)CCCC3C)n2)cc1,0,0.19233084,16509 -145059,CCOc1cc2[nH]c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.2585578,11717 -145061,COc1cccc(C(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.25377333,12033 -145069,COC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O,0,0.316701,8540 -145075,CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SC(C)C(=O)N32)ccc1OC(C)=O,0,0.23878872,13013 -145112,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(C)c(C)c2)cc1,0,0.21549919,14723 -145159,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCCC3)c1C,0,0.23138292,13563 -145174,CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1,0,0.19430818,16338 -145200,COc1ccc(CNC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.5518211,2261 -145230,CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1,0,0.3692775,6414 -145234,O=C(CCSCCc1ccccn1)Nc1ccccn1,0,0.10966275,22326 -145236,CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1,0,0.07151375,23679 -145259,O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CCCCC1,0,0.32604274,8139 -145270,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1,0,0.57733023,1958 -145274,CCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.43917713,4367 -145287,COCCn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21,0,0.11998843,21762 -145298,COC(=O)c1cn(C(=O)c2ccccc2F)nc1N,0,0.22651994,13931 -145305,COc1cc(C2N(c3ccccn3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.43167606,4546 -145309,CCCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.21987782,14412 -145323,CCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.39910683,5476 -145364,O=C(O)C1CC1c1ccc(Br)cc1,0,0.25067493,12224 -145374,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.21156286,15032 -145380,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCOC)ccc2c1=O,0,0.18941073,16744 -145405,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCCCC1,0,0.25329682,12059 -145444,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCO2,0,0.11147903,22240 -145477,CCCCCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC,0,0.2792392,10467 -145500,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.17962725,17503 -145508,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.21348892,14888 -145521,CCOc1ccc(-n2ccnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2217201,14270 -145532,COc1ccc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)c1,0,0.3006866,9295 -145537,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.22185257,14261 -145552,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.21821769,14514 -145566,CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.2699243,11026 -145589,COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.2891596,9876 -145609,O=C(Nc1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1,0,0.27059802,10980 -145625,Cc1ccc(CNC(=O)C2CNc3cc(C)ccc3O2)cc1,0,0.2731384,10824 -145633,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.44577697,4198 -145652,CCn1cc(C(=O)NCC(=O)OC)c2cc(OC)c(OC)cc2c1=O,0,0.23097898,13592 -145654,C/C(Cl)=C\CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.29643837,9501 -145660,CCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1,0,0.25062755,12230 -145685,CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1,0,0.20658316,15382 -145695,CC#CCCCC(=O)Nc1ccccc1C(=O)O,0,0.08183818,23443 -145700,S=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccco1,0,0.2504222,12247 -145712,COc1cc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc(OC)c1OC,0,0.56649804,2074 -145723,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.30003342,9331 -145724,CC(=O)Oc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0,0.42255068,4761 -145730,COCCN1Cc2cccc(C(=O)Nc3cc(OC)ccc3OC)c2C1=O,0,0.34182853,7493 -145740,C=COC(=O)CSc1snc(SCC(=O)OC)c1C#N,0,0.24071948,12899 -145758,COc1cccc(C(=O)N(c2ccc(OC)cc2OC)C2C=CS(=O)(=O)C2)c1,0,0.28517103,10122 -145775,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccccc1,0,0.18926217,16758 -145805,COc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1,0,0.12048786,21739 -145812,CCOC(=O)C(C)Sc1ncnc2nc[nH]c12,0,0.25460798,11980 -145834,CCOC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.29317632,9674 -145859,CCCCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.13259953,20993 -145891,CCS(=O)(=O)NCCc1csc(-c2ccccc2)n1,0,0.115274176,22055 -145953,COc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.16359983,18749 -145958,CCCCC(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC,0,0.30787578,8934 -145962,CCn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.19899778,15976 -145969,Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)cc1C,0,0.3028702,9197 -145975,CCOCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.12108027,21710 -146000,COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3cc2c1,0,0.64685005,1203 -146009,O=C(NCCN1CCOCC1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.08778061,23258 -146019,O=C(Nc1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1,0,0.21214174,14997 -146028,CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)C3)cc1,0,0.3680039,6452 -146045,CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C,0,0.27933332,10458 -146063,COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1,0,0.22488956,14044 -146084,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(Cl)cc3)ccc2n(C)c1=O,0,0.06368715,23809 -146114,COc1ccc(Cn2c(CCC(=O)Nc3ccc(CC#N)cc3)nc3cccnc32)cc1,0,0.43448648,4477 -146126,CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,0,0.09956431,22797 -146169,CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1,0,0.42012352,4836 -146183,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1,0,0.14878818,19890 -146200,CN=Cc1cc(-c2ccccc2)sc1O,0,0.7309535,588 -146224,COc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15549597,19353 -146237,CCCCSCCCNC(=O)Nc1cccc(OC)c1,0,0.20493048,15519 -146251,CCCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.14360319,20268 -146253,C=CCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.27453125,10736 -146262,COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1,0,0.56615144,2080 -146285,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(F)cc1,0,0.20349415,15636 -146292,CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.2063398,15401 -146296,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cn(C)c2ccccc12,0,0.44247147,4289 -146306,CSc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1,0,0.20137253,15797 -146310,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.17780408,17658 -146312,Cc1ccccc1Cn1nnc(C(=O)Nc2cccc(C)c2C)c1N,0,0.3904201,5751 -146321,COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,0,0.22911501,13733 -146325,CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.29288238,9689 -146356,CCOC(=O)C(CC)Sc1ncnc2nc[nH]c12,0,0.25650722,11851 -146376,CCOc1ccc(C(F)(F)F)cc1NC(C)=O,0,0.21444345,14806 -146380,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.43810594,4391 -146421,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.20496453,15515 -146471,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.17645738,17763 -146477,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(O)c(OC)c1,0,0.542065,2402 -146525,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1,0,0.3268501,8106 -146552,CCn1ncc(Br)c1C(=O)Nc1cc(C)ccc1F,0,0.715752,675 -146568,COc1cccc(N2CCN(S(=O)(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC2)c1,0,0.5730635,2007 -146574,COc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1,1,0.73432636,562 -146599,C=CCNC(=O)CCCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.24515603,12604 -146627,CCOC(=O)CCSCC(=O)Nc1cc(C)on1,0,0.0636551,23810 -146628,COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1,0,0.14457545,20184 -146631,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1,0,0.11753419,21912 -146639,Fc1cc(F)c2nc(N3CCOCC3)sc2c1,0,0.1858647,17031 -146640,CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O,0,0.52381927,2702 -146661,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.12819383,21256 -146666,COC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.40890956,5170 -146682,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CC1,0,0.09802084,22864 -146686,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccco3)c2c1C,0,0.52066153,2768 -146687,CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1,0,0.14863639,19898 -146698,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.31160828,8750 -146708,Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1,0,0.40429878,5296 -146711,COc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.17005871,18245 -146717,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c2cccnc12,0,0.65574926,1111 -146753,COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1,0,0.3236912,8243 -146763,COc1cc(C(=O)O)ccc1OC(C)=O,0,0.09391689,23026 -146768,Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1,0,0.3962949,5570 -146794,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(C)Cc1ccccc1,0,0.32136226,8353 -146796,CC(=O)Nc1nc(C=C(Cl)Cl)cs1,0,0.4596419,3891 -146797,COC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.10770426,22428 -146799,O=C(NCc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.19873667,15999 -146814,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccccc1,0,0.23326978,13435 -146862,COCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12,0,0.23811947,13062 -146872,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1OC,0,0.12516366,21457 -146894,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.28504744,10129 -146904,CCOC(=O)N1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.42712358,4657 -146930,CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.07807542,23546 -146935,COC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.21915165,14455 -146944,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)c1,0,0.18936661,16753 -146954,CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1C,0,0.2530969,12071 -146962,CCCCc1c(C)nc(N)[nH]c1=O,0,0.20720863,15337 -146971,COCCN1Cc2cccc(C(=O)Nc3ccccc3OC)c2C1=O,0,0.3006581,9298 -147002,CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.11857616,21848 -147018,CCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.24706748,12468 -147037,O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,0,0.5758383,1970 -147048,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)N1CCC2(CC1)OCCO2,0,0.13290346,20964 -147068,CCCCNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.04829183,23951 -147095,O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.3283259,8045 -147112,CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1,0,0.4450424,4219 -147128,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.18378468,17194 -147148,CCOC(=O)/C(N=O)=C(\O)C1CCN(C(=O)OCC)CC1,0,0.27729538,10584 -147165,CCOC(=O)N1CCC(c2[nH][nH]c(=O)c2C)CC1,0,0.14127591,20413 -147167,O=C1c2cccnc2C(O)N1Cc1ccccc1,0,0.21384086,14869 -147186,Cc1nc2sc(C(c3cccc(F)c3)N3CCCCC3)c(O)n2n1,0,0.347004,7269 -147187,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCOC)cc3)c(=O)c2=O)CC1,0,0.28064218,10378 -147188,CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1,0,0.26316664,11439 -147198,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)cc(OC)c1OC,0,0.32848945,8033 -147213,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1Cl,0,0.30395144,9136 -147218,CN(C)c1oc(-c2ccccc2)nc1C#N,0,0.1784497,17601 -147222,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CO)cc1,0,0.265474,11293 -147227,COCCNC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.27920514,10468 -147241,COc1ccccc1-c1cc(C(=O)NCCN2CCOCC2)no1,0,0.28974155,9853 -147253,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.15739612,19213 -147260,CCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,1,0.5879427,1822 -147281,CC1(CC(=O)O)SC(=O)NC1=O,0,0.1455883,20104 -147282,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1,0,0.2842678,10195 -147294,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.06755843,23757 -147300,COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1,0,0.12018443,21752 -147322,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.20305684,15671 -147334,CC(C(=O)N1CCCCC1)n1ncn2cccc2c1=O,0,0.20982909,15155 -147347,O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.36454394,6562 -147379,COC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C,0,0.13867626,20595 -147414,COc1cccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)C3)c1OC,0,0.31744215,8510 -147425,Cc1cccc(C)c1NC(=O)N1CCC(N2CCCCC2)CC1,0,0.19037072,16675 -147427,CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.49212292,3289 -147437,CC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1,0,0.12001337,21758 -147458,CCCN(CCC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.24374202,12699 -147463,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C,0,0.14803576,19947 -147470,CCCC(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.17086427,18188 -147538,CCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.206223,15412 -147541,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.14075051,20459 -147551,COc1cc(Cn2cnnn2)ccc1O,0,0.3452992,7336 -147552,O=C(CNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.100499414,22763 -147556,CCCCS(=O)(=O)NC1=NCN(CCO)CN1,0,0.20156938,15780 -147560,CCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O,0,0.32744172,8081 -147571,CCOC(=O)c1nnn(-c2ccccc2C#N)c1C,0,0.19452557,16324 -147584,COc1ccc(NC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.20214112,15741 -147613,NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.087671846,23266 -147634,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2O)on1,0,0.63158137,1352 -147636,CCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1OCC,0,0.09791743,22869 -147659,CCCCNC(=O)c1cnc2n(c1=O)CCS2,0,0.16606106,18563 -147669,CCOC(=O)N1CCC(Nc2c(NCCCOC)c(=O)c2=O)CC1,0,0.17116262,18163 -147671,COc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.09848926,22839 -147687,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1Cl,0,0.33359435,7815 -147695,COc1ccc(N=C2SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1,0,0.09360712,23041 -147696,COc1cc(OC)c(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc1OC,0,0.44254416,4283 -147699,CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.15183164,19656 -147700,CCOC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.45353663,4030 -147715,COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(OC)c(OC)c2)cc1,0,0.26229522,11491 -147716,CCn1cc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c(C)n1,0,0.25455698,11983 -147733,COc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)c1,0,0.24612907,12543 -147741,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.49679783,3187 -147745,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(C)c(F)c1,0,0.11037008,22289 -147746,Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.44055417,4341 -147763,Cc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1,0,0.38759884,5833 -147769,Cc1nc2sc(C(c3ccccc3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.27135414,10930 -147796,Cc1cc(N2C(=O)C3CCCN3C2c2ccccc2)no1,0,0.19120266,16603 -147797,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1Cl,0,0.41488534,4991 -147806,CCOc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC,0,0.15391603,19485 -147827,CCN(CC)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.18989693,16712 -147830,CCOC(=O)c1[nH]c(C)c(C(=O)NC(C)(C)C)c1C,0,0.3057717,9038 -147831,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1,0,0.28463855,10160 -147839,Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1,0,0.54142696,2408 -147867,Cc1csc(NC(=O)CCn2c(=O)oc3ccccc32)n1,0,0.18363656,17211 -147876,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.2565634,11846 -147891,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1OC,0,0.14296225,20305 -147941,COc1ccc(OC)c(CNC(=O)CCN2C(=O)COc3ccccc32)c1,0,0.16442968,18686 -147949,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.13024925,21131 -147951,CC(NC(=O)c1cc(-c2cccs2)on1)c1ccccc1,0,0.38421452,5936 -147952,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.12941295,21176 -147955,COc1cc2c(C(=O)NCCCOC(C)C)cn(CC(C)C)c(=O)c2cc1OC,0,0.2857854,10082 -147971,COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1,0,0.14079072,20453 -147996,Cc1ccc2c(C)[nH]c(=O)cc2c1,0,0.4897146,3336 -148006,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1,0,0.19004738,16701 -148032,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.11761557,21905 -148062,COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1,0,0.30891642,8874 -148080,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.21060674,15103 -148091,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C,0,0.16424756,18707 -148092,CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23044953,13629 -148097,COc1cccc(OCC(=O)NC2CCCCC2)c1,0,0.16594066,18574 -148105,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.10674437,22484 -148122,CCS(=O)(=O)NCCc1csc(C)n1,0,0.10420936,22611 -148147,CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O,0,0.42151633,4789 -148164,CC1CCCC(C)N1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.35682267,6851 -148167,CCOC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.117993765,21877 -148171,CCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.20504805,15507 -148177,CCOC(=O)CCC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.21589236,14692 -148204,COc1cc(C(=O)NCc2cn3ccccc3n2)cc(OC)c1OC,0,0.37584308,6213 -148216,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)o1,0,0.38692185,5859 -148225,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc21,0,0.16874237,18360 -148226,CCOC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)o1,0,0.1890646,16772 -148241,CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.22152969,14280 -148248,CCCCOc1ccc(C(=O)NCc2ccco2)cc1,0,0.23819566,13060 -148256,COc1ccc(CNC(=O)C(C)NC(=O)c2cc3ccccc3o2)cc1,0,0.26589796,11270 -148264,O=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O,0,0.17448252,17911 -148267,COc1cc2[nH]c(=S)n(Cc3ccc(C)o3)c(=O)c2cc1OC,0,0.4121388,5066 -148284,CC(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.07955214,23507 -148311,COc1ccc(Cn2c(CCC(=O)O)nc3cccnc32)cc1,0,0.23067096,13608 -148321,CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.3238567,8235 -148324,CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.15493819,19400 -148337,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N,0,0.27391303,10770 -148345,CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N,0,0.6750578,962 -148366,CC(=O)NC(Cc1ccc(F)cc1)C(=O)O,0,0.11876146,21834 -148381,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NC1CCCC1,0,0.09126573,23120 -148399,O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccccc2F)CC1,0,0.16170406,18899 -148416,N/C(=N/O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.21044198,15119 -148434,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1,0,0.36845794,6442 -148456,Cc1ccc(CN2C(=O)CCC2C(=O)NCC2CCCO2)cc1,0,0.09523079,22970 -148457,CCS(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1,0,0.20725529,15330 -148463,CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.0850293,23350 -148486,CCOC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.3792044,6102 -148488,NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.14421076,20215 -148494,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.07975716,23505 -148507,N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1,0,0.6411415,1263 -148509,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c(OC)c1,0,0.23151413,13556 -148511,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.17149326,18127 -148524,CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1,0,0.16268921,18817 -148548,COC(=O)c1cccc(C(=O)Oc2cccc(Br)c2)n1,0,0.2648223,11342 -148578,C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1,0,0.55664206,2186 -148610,Cc1ccc(CCNC(=O)C2CCC(=O)N2C(C)C)cc1,0,0.08281972,23414 -148619,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(F)c2)cc1Cl,0,0.40459922,5292 -148670,O=C(COc1ccccc1O)Nc1ccc(Cl)cc1,0,0.4699649,3691 -148685,CCOC(=O)c1[nH]c(C)c(C)c1C,0,0.43308926,4507 -148690,CN(C)c1ccc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1,0,0.47492048,3592 -148696,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(C)C)n2)cc1,0,0.24071828,12900 -148697,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1,0,0.09919691,22810 -148702,CCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14030978,20497 -148713,CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.2135979,14884 -148730,CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.13506435,20853 -148740,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1,0,0.45005348,4101 -148783,CCCCN(CCCC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.1460808,20060 -148808,Cc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2n1-c1cccc(F)c1,0,0.31932724,8423 -148809,CC(=O)c1ccc(NC(=O)c2ccn[nH]2)cc1,0,0.18922824,16761 -148812,COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.35816315,6803 -148834,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N,0,0.3353408,7752 -148845,COc1cc(Nc2nc(SCC#N)nc3ccccc23)cc(OC)c1OC,0,0.6881715,861 -148872,CCC(=O)N1CCc2cc(S(=O)(=O)NCCN3CCCCC3CC)ccc21,0,0.078202985,23537 -148882,COc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.19595084,16221 -148885,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.2251514,14023 -148900,Cc1ccccc1NC(=O)c1cnc2ccccn2c1=O,0,0.25653535,11849 -148920,COc1ccc(C(=O)N2CCN=C2SC)cc1OC,0,0.13462907,20873 -148945,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC,0,0.22091222,14327 -148968,Cc1[nH]c(=O)cc2ccccc12,0,0.3871329,5851 -149004,COc1ccc2oc(=O)cc(C)c2c1,0,0.43119574,4564 -149029,CC1CCc2cc(F)ccc2N1C(=O)CCC(=O)O,0,0.13546523,20827 -149064,O=C(O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.09456755,22998 -149071,O=c1[nH]c2ccc(Cl)cc2c(=O)n1Cc1ccco1,0,0.42332116,4744 -149097,CCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.40275592,5358 -149135,COc1cc(OC)c(C#N)c(S(=O)Cc2ccccc2)c1,0,0.41172457,5075 -149231,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1,0,0.35167882,7058 -149246,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.26333132,11428 -149247,Cn1cnnc1SCc1ccccc1Br,0,0.11629863,21983 -149249,Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.43123174,4562 -149273,O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.20012325,15894 -149311,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.55989605,2149 -149313,CCCCOC(=O)CSCC(=O)Nc1cc(C)on1,0,0.07286744,23656 -149326,CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.30736753,8951 -149345,O=C(Nc1cccc(Br)c1)c1ccn[nH]1,0,0.2098574,15153 -149397,O=c1[nH][nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12,0,0.4412858,4328 -149403,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.30798152,8926 -149406,CCN1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3s2)CC1,0,0.40197176,5381 -149414,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.2923544,9717 -149459,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3C)n2)cc1,0,0.22096546,14323 -149477,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.1566252,19268 -149486,CCc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,0,0.41943318,4862 -149519,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c1,0,0.14690274,20019 -149537,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1,0,0.1867437,16953 -149553,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.10056674,22759 -149564,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.07436326,23626 -149566,COc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.70219934,754 -149569,COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1,0,0.21726404,14585 -149663,COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC,0,0.102627315,22677 -149664,CCCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.22983183,13680 -149669,CC(C)CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.43193936,4538 -149686,CC(NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.11330801,22162 -149701,COc1ccc2c(c1OC)C(=O)N(C(C)C(=O)O)C2=O,0,0.17187884,18097 -149704,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1,0,0.13135159,21068 -149717,COc1ccc(C2NC(C(=O)O)CS2)cc1COCC(F)(F)F,0,0.18528518,17071 -149719,CC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1,0,0.07362311,23641 -149730,CCCS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.22416276,14104 -149731,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1,0,0.42223588,4770 -149734,Cc1cc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)ccc1F,0,0.1927685,16470 -149757,COc1ccccc1CNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.20278548,15695 -149788,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1,0,0.09377167,23034 -149847,O=C(NCc1ccccn1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.14045641,20486 -149855,CCN(CC)C(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.3738037,6281 -149858,CCOCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.3167076,8539 -149902,CCOC(=O)CSc1nc(NCc2ccco2)c2ccccc2n1,0,0.3884777,5802 -149904,COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.3425693,7453 -149912,CCS(=O)(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.13920312,20563 -149936,COC(=O)c1ccccc1NC(=O)c1cncc(Br)c1,0,0.2616471,11534 -149943,O=C(c1ccc2c(c1)OCO2)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.24267924,12751 -149974,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2,0,0.42433798,4723 -149980,Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21,0,0.39275882,5664 -149982,CCCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.2284868,13770 -149990,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1C,0,0.39160132,5708 -150000,Cc1ccc(S(=O)(=O)NCCCCCC(=O)NC(C)(C)CO)cc1,0,0.17435595,17917 -150019,CC(C)n1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.35078302,7095 -150024,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCc5ccccc54)nc32)cc1,0,0.13558872,20818 -150050,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.09743522,22886 -150060,CCOCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.25061506,12231 -150064,O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccco2)on1,0,0.3874105,5840 -150082,CCOC(=O)Cc1c[nH]c2ccccc12,0,0.24632005,12523 -150090,COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)cc1OC,0,0.64142525,1260 -150104,COc1ccc(C(=O)N(CN2CCCC2=O)c2cc(C)on2)cc1OC,0,0.2514011,12169 -150129,O=C(Cc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.2624265,11483 -150137,COC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1,0,0.13470052,20866 -150139,COc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.21800447,14531 -150144,CCN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1,0,0.21291238,14923 -150150,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1,0,0.44584095,4197 -150151,N#Cc1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N,0,0.47160384,3667 -150164,O=C(c1cccs1)N1CCN=C1SCc1ccccc1,0,0.1615077,18910 -150218,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(C)cc2)CC1,0,0.20508443,15506 -150237,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1,0,0.15040816,19774 -150246,Cc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.21552506,14720 -150249,O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O,0,0.31432387,8632 -150257,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.23156667,13554 -150274,O=c1[nH]c2c(s1)C(c1ccccc1)C1C3CCC(C3)C1S2,0,0.3579126,6814 -150318,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1,0,0.14815055,19934 -150334,N#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1,0,0.53144026,2556 -150377,CCOC(=O)C1CCCN(C(=O)Cn2cccc2C(=O)c2ccccc2)C1,0,0.18374683,17204 -150383,Cc1ccc2ncnc(NCCCN3CCOCC3)c2c1,0,0.26541838,11296 -150394,O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1F,0,0.13263586,20987 -150395,COC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.17298049,18009 -150397,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(OC(C)C)cc2)CS(=O)C3)cc1,0,0.29323196,9671 -150423,CN=CC1=C(O)c2ccccc2C1=O,0,0.6367823,1301 -150433,Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)no1,0,0.3741115,6274 -150453,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.1325187,20998 -150472,O=C1C2CCCN2C(c2ccccc2)N1c1nccs1,0,0.18452209,17133 -150486,CCNC(=O)c1sc(=S)n(CC)c1N,0,0.25874412,11704 -150523,O=C1Nc2cccnc2Sc2ccccc21,0,0.7380145,548 -150524,CCCCN(CC)CCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.194257,16344 -150533,Cc1cccc(OCc2nc(-c3nonc3N)no2)c1C,0,0.39393774,5631 -150543,Cc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,0,0.2770544,10598 -150559,Cn1c(C(F)(F)F)nc2c(=O)oc3ccccc3c21,0,0.6663427,1029 -150568,CSC1=NCCN1C(=O)c1c(F)cccc1F,0,0.14661612,20026 -150578,CC(=O)c1c[nH]c2ccc(C)cc2c1=O,0,0.35200155,7045 -150587,CC(C)CCNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.16502717,18640 -150593,CC(C)OCCCNC(=O)CCN1C(=O)COc2ccccc21,0,0.050496668,23937 -150608,O=C1CN(C(=O)c2ccco2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.38056082,6057 -150609,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.17241062,18052 -150615,COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1,0,0.399352,5468 -150645,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(OC)cc1,0,0.33005434,7959 -150657,CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.1616263,18902 -150673,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12,1,0.9764495,2 -150692,CCOC(=O)Cc1nn2c(=O)cc(C)nc2s1,0,0.18707561,16923 -150702,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccnc3)C2)c1,0,0.37562186,6225 -150705,COc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1,0,0.18469635,17117 -150708,COc1cccc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1,0,0.18993595,16709 -150713,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1,0,0.27583843,10663 -150758,Cc1cc(=O)c2ccccc2[nH]1,0,0.3869572,5856 -150764,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1,0,0.45497504,3994 -150780,CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1cccc(F)c1,0,0.24109428,12882 -150797,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccccc1,0,0.4335387,4497 -150802,CCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.30444825,9111 -150864,CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(N(C)C)c1,0,0.5337971,2525 -150865,COc1ccc(OC)c(S(=O)(=O)NCc2csc(-c3ccccc3)n2)c1,0,0.3569745,6843 -150877,COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,0,0.23050667,13624 -150882,Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(Br)o1,0,0.3310006,7922 -150883,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccccc3)C(C)C)ccc21,0,0.18531653,17069 -150917,CCCOc1cccc(C(=O)O)c1,0,0.102409884,22683 -150924,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.20474401,15535 -150933,COc1ccc(C)cc1NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.23013903,13656 -150936,Cc1ccc(Cl)cc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,0,0.30836654,8908 -150956,COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccc(F)cc2)cc1,0,0.17993608,17481 -150981,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)c(=O)n4C)CC2C)c1,0,0.06838142,23746 -150997,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C,0,0.3876867,5829 -151002,COc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)c1,0,0.3544158,6947 -151024,COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1,0,0.48062396,3486 -151034,CCCCNC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.24266958,12752 -151038,COc1ccc(N2CCN(C(CNS(=O)(=O)c3cccs3)c3cccnc3)CC2)cc1,0,0.26529312,11307 -151054,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.23743416,13111 -151061,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.32167295,8337 -151108,CCN(CC)CCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.24437232,12663 -151109,CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nnc(C)s1)C(F)(F)F,0,0.19167309,16566 -151115,Cn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2F)c2ccccc21,0,0.13915509,20568 -151123,O=C1CSc2ccccc2N1Cc1ccccc1F,0,0.32970253,7973 -151133,CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.10311905,22654 -151172,O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16867162,18367 -151177,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1,0,0.28770012,9979 -151184,CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C,0,0.09413681,23021 -151191,O=CNCC(=O)NCCc1ccc(Cl)cc1,0,0.32074776,8368 -151196,COc1ccc(OC)c(NC(=O)Cn2cccc2)c1,0,0.09963536,22795 -151197,COc1cccc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1,0,0.35289606,7015 -151205,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.23876171,13018 -151206,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.14143126,20402 -151216,CCN(CC)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.7312615,584 -151223,CC(NC(=O)c1cc2ccccc2o1)c1cccs1,0,0.26355013,11418 -151228,CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCc1ccccc1,0,0.14226022,20343 -151231,COc1ccc(C2C(C(=O)O)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.1509691,19729 -151275,COc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1OC,0,0.383389,5966 -151310,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.14600773,20066 -151323,COCCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O,0,0.16227378,18848 -151326,CCOC(=O)N1CCN(C(=O)C2CC(c3ccccc3OC)=NO2)CC1,0,0.21134117,15049 -151343,CCCCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.09279898,23069 -151366,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccccc2)no1,0,0.16739638,18480 -151393,O=C(Nc1ccccc1)N1CCCN(Cc2ccccc2F)C1,0,0.17656228,17751 -151403,CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)c(OC)c3OC)no2)cc1,0,0.40085253,5408 -151409,O=C(O)Cc1csc2ccccc12,0,0.19223092,16514 -151414,Cc1nc(CCNC(=O)c2ccccc2)cs1,0,0.2028612,15690 -151416,COCCn1cc(C(=O)N2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.29891023,9384 -151428,CC1CCCC(C)N1CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.16899285,18339 -151432,CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,0,0.120409995,21745 -151433,CC(C)Cn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,0,0.27450618,10737 -151477,COc1cccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)c1,0,0.2777681,10555 -151520,Cc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1,0,0.26519686,11317 -151534,COc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.29436174,9613 -151548,O=C(O)CCc1ccc(-c2ccc(Br)cc2)o1,1,0.3341697,7793 -151569,Nc1ccc2oc(CCc3ccccc3)nc2c1,0,0.33440438,7784 -151592,CCCN(CCC)CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.12959419,21164 -151593,Cc1cc(O)c(C(C)C)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.3144155,8623 -151602,O=C(O)Cc1coc(-c2ccc(F)cc2)n1,0,0.16004667,19007 -151677,CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21,0,0.13173418,21045 -151686,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4n3C)CC2)cc1,0,0.3794477,6094 -151702,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1C,1,0.44206706,4299 -151708,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1,0,0.34880343,7180 -151712,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCN(C)CC3)ccc1O2,0,0.4990436,3149 -151727,CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,0,0.34356055,7411 -151730,COc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1OC,0,0.22600354,13974 -151733,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.20808408,15270 -151744,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O,0,0.13159984,21055 -151747,CCCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.19914576,15964 -151790,O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1cccnc1,0,0.1609766,18943 -151795,CCCS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.20735256,15319 -151847,CCCN1Cc2cccc(C(=O)NCCCOC(C)C)c2C1=O,0,0.22977315,13685 -151848,O=C(NCc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,0,0.40658733,5232 -151856,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.13336746,20939 -151869,CCOc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.6316839,1350 -151888,CCOCCCNC(=O)C(NC(=O)C1CCC(=O)N1)c1ccc(C)cc1,0,0.12647736,21365 -151910,CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.25613984,11875 -151911,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)c1,0,0.13364238,20927 -151919,CCOC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2cc(OC)ccc21,0,0.22373793,14139 -151925,CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3)c2n1,0,0.48245594,3454 -151929,CCOc1cc(C#N)c(NC(=O)c2ccco2)cc1OCC,1,0.426521,4672 -151946,CC(=O)c1cc2c(O)c(O)ccc2o1,0,0.39533758,5594 -151972,COc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1,0,0.40038398,5431 -151985,CC(=O)Nc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.05136558,23929 -152002,CCOC(=O)N(c1ccccc1)P1(=S)OCC(C)O1,0,0.2262453,13947 -152041,CCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O,0,0.16449085,18681 -152056,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3C(F)(F)F)c2n1,0,0.38542822,5888 -152065,O=C(O)c1cccn1Cc1ccccc1F,0,0.121667325,21676 -152074,CC(=O)C1C(c2ccc(F)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.21277024,14936 -152131,CCOC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(C)=O)=C(C)N1,0,0.50541586,3036 -152148,Cc1cnn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1,0,0.6133398,1529 -152151,COCCCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.16837963,18390 -152152,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.2391994,12987 -152167,CCN(CC)CC(C)CNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.13843718,20609 -152176,CCOC(=O)/C(C#N)=C1/C=CN(C)C=N1,0,0.33051172,7945 -152208,COCCN(C(=O)Nc1ccc(OC)cc1OC)C1CCN(C(C)C)CC1,0,0.1328495,20968 -152210,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1F,0,0.096584775,22923 -152225,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.27508304,10705 -152255,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2C(C)CCCC2C)C1=O,0,0.11718498,21932 -152288,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(F)cc2)no1,0,0.18579924,17035 -152300,c1ccc(CCNc2nc3ccccc3n3nnnc23)cc1,0,0.43295738,4514 -152313,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.14190897,20368 -152319,O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.08740004,23272 -152356,CC(C)(C)OC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.11815724,21870 -152370,O=C(c1c(F)cccc1F)N1CCN(c2ccccc2F)CC1,0,0.23995169,12939 -152386,COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3537437,6987 -152423,COCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12,0,0.24571681,12573 -152445,CCC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.13796897,20649 -152446,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.1823123,17325 -152463,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)O)c1,0,0.1716371,18115 -152478,O=C(O)CCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.13613862,20786 -152485,CCOC(=O)c1cccc(C(=O)OCC)n1,0,0.18261887,17300 -152488,CCn1c(=O)cc(OCC(=O)Nc2ccc(C)cn2)c2ccccc21,0,0.41760164,4913 -152513,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1,0,0.47968486,3499 -152524,CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OCC,0,0.20514394,15500 -152548,CCOc1ccccc1CNC(=O)Nc1cccs1,0,0.17737074,17700 -152550,CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.23168512,13546 -152551,CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC,0,0.41640678,4952 -152552,COc1nc(C)nc2c1sc(=S)n2C,0,0.45569605,3981 -152638,CC(C)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.26123625,11553 -152689,COc1ccc(Br)cc1S(=O)(=O)n1ccnc1C,0,0.35923412,6756 -152695,CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1,0,0.31760684,8497 -152734,Cc1occc1C(=O)N1CCN(S(C)(=O)=O)CC1,0,0.20754936,15306 -152766,CC(CC(=O)O)CC(=O)Nc1ccccc1C(=O)O,0,0.05306554,23915 -152795,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.11662079,21962 -152818,COc1ccc(C(=O)N2CCOCC2)cc1Br,0,0.13044591,21119 -152826,COC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.4199443,4841 -152834,CC(=O)Nc1nc(COc2ccccc2)cs1,0,0.21114291,15060 -152865,CC(C)(C)c1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.34462893,7361 -152876,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)o1,0,0.30527228,9071 -152910,CCCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.37199515,6333 -152925,COc1cccc(OC)c1C(=O)Nc1cccc(C(C)=O)c1,0,0.25370726,12039 -152949,CCN(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)c(C)c1,0,0.66509974,1039 -152973,Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1,0,0.35251194,7027 -152979,COc1ccc(OC)c(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1,0,0.19186215,16546 -152980,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0.1110699,22257 -152989,Cc1ccccc1-c1coc2cc(O)ccc2c1=O,0,0.65017295,1165 -153043,CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.18284315,17281 -153050,COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1,0,0.5303743,2574 -153054,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1,0,0.2927062,9701 -153072,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.6205921,1466 -153079,CCNC(=O)N1CCNC(=O)C1CC(=O)OC,0,0.12449526,21498 -153116,COc1ccc(OC)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.17264412,18033 -153145,CCCCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.22237577,14227 -153149,Nc1nnc(COc2cccc(C(F)(F)F)c2)s1,0,0.1845011,17137 -153177,CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1,0,0.11422873,22108 -153190,O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCOCC1,0,0.08274164,23417 -153197,CN(C)Cc1cc(C(C)(C)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc(CN(C)C)c1O,0,0.65810364,1096 -153270,C=CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.287876,9963 -153314,CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.2050955,15505 -153324,Cc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.1648917,18655 -153336,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCOCC1,0,0.23481768,13295 -153338,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O,0,0.21075396,15091 -153343,CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.11258983,22194 -153347,CCC(=O)Nc1ccc(OC)cc1OC,0,0.145507,20114 -153362,CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2,0,0.46698248,3750 -153369,CN(C)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.2516547,12154 -153396,CCOc1ccc(C(=O)NCCN(C)C)cc1,0,0.2880446,9949 -153401,Cc1c(C(=O)NCCN2CCOCC2)oc2ccccc12,0,0.21637872,14649 -153410,CN(CC(=O)Nc1nc2ccccc2s1)S(=O)(=O)c1ccccc1,0,0.29750606,9446 -153425,COc1ccc(Cc2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1,0,0.1943631,16336 -153433,O=C(O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1,0,0.058339067,23871 -153449,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.10129024,22725 -153450,CCNc1nc(N)nc(Oc2ccc(OCC)nn2)n1,0,0.23545897,13244 -153475,CCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.1841272,17167 -153479,COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.31210914,8731 -153499,O=C(O)C1CCCN1C(=O)Nc1ccccc1,0,0.16747129,18474 -153538,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1,0,0.29330146,9669 -153569,COc1cc(CN(C(=O)c2ccco2)c2ccc(C)cc2)ccc1O,0,0.5461414,2351 -153571,CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12,0,0.52646756,2656 -153601,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.19397114,16366 -153604,COc1ccc(Nc2ccccc2)c(C)c1,0,0.34817672,7208 -153627,N#CCCN(CCC#N)C(=O)COc1ccc(Cl)cc1Cl,0,0.29851204,9402 -153668,COc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1,0,0.3511531,7077 -153672,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C,0,0.16229819,18847 -153687,Cn1nnnc1NCc1c(F)cccc1Cl,0,0.21682444,14623 -153693,CCOC(=O)c1cnc(SCc2ccccc2)nc1N,0,0.28637558,10052 -153695,Cc1ccc(C(=O)Nc2cnc3sc(C)nn3c2=O)cc1,0,0.30929264,8852 -153705,Cc1cccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.40062368,5418 -153721,C=CCOc1nc(N(C)C)nc(N(C)C)n1,0,0.23872289,13024 -153723,O=C(O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.16300282,18795 -153726,Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,0,0.3659625,6515 -153729,CC(C)CCNC(=O)c1cccc(Cl)c1,0,0.24602835,12551 -153757,CC(C)(C)c1cc(C(=S)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O,0,0.28841755,9928 -153763,CCOCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.09155063,23110 -153770,N/C(=N\O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.2319338,13527 -153771,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C1CCCO1,0,0.26308644,11443 -153774,NCCCNC(=O)c1cc2ccccc2[nH]1,0,0.24717753,12460 -153777,CCOc1ccccc1OCC(O)CNC,0,0.23421246,13348 -153800,CCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1,0,0.20953515,15170 -153821,O=C(O)CCC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.10493717,22571 -153846,COCc1nnc(NC(=O)C(C)C)s1,0,0.169583,18288 -153910,O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12240591,21627 -153919,Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1,0,0.19908834,15969 -153923,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC2C(=O)O)s1,0,0.23223133,13499 -153944,COCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.2509509,12195 -153967,COC(=O)C(O)(CC(=O)Nc1cccc(SC)c1)C(F)(F)F,0,0.16738023,18484 -153985,COCC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.24440804,12656 -154002,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1OC,0,0.40773192,5197 -154006,O=C(O)Cn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.19410837,16356 -154022,CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1,0,0.24070622,12901 -154027,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1OC,0,0.2665412,11237 -154032,CCOC(=O)c1c(C)n(CCOC)c2ccc(O)cc12,0,0.1777465,17666 -154039,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccccc1,0,0.28215298,10307 -154051,CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.1656708,18594 -154092,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccco1,0,0.20488323,15525 -154121,CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1,0,0.26328295,11431 -154128,CCCCOc1ccccc1NC(=O)C=C(C)C,0,0.32439938,8211 -154141,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.18557723,17049 -154155,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1cccc(C)c1,0,0.22482507,14051 -154162,COC(=O)c1cc(NC(=O)CC2SCCNC2=O)cc(C(=O)OC)c1,0,0.16584414,18580 -154190,COC(=O)c1ccccc1N(C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.24762985,12418 -154214,Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Cl)c1,0,0.16000302,19012 -154235,CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,0,0.14735268,19992 -154236,COc1ccc2nc(C)cc(N3CCOCC3)c2c1,0,0.54681486,2340 -154266,c1ccc(OCc2nc(-c3ccccc3)no2)cc1,0,0.21583952,14697 -154267,Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.21531823,14739 -154270,CC(NC(=O)c1cccc(C(F)(F)F)c1)C1CCCO1,0,0.25256294,12100 -154271,CS(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1,0,0.15555169,19346 -154275,C=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1,0,0.41295218,5043 -154292,CS(=O)(=O)NCc1ccc(C(=O)NC2CCCCC2)cc1,0,0.17987964,17487 -154297,O=C(NCc1ccccc1Cl)c1cnn2cccnc12,0,0.20844671,15242 -154314,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1,0,0.17016177,18235 -154350,CCc1ccc(CCC(=O)Nc2nnc(CC)s2)o1,0,0.34730163,7254 -154353,CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2,0,0.530365,2575 -154359,CCOc1ccccc1NC(=O)CSc1c(C)n[nH]c1C,0,0.30267298,9208 -154362,C/C=C(\C)c1nnc(NC(=O)C(C)C)s1,0,0.29216152,9731 -154369,CCOC(=O)c1nnc2ccnn2c1N,0,0.14575846,20088 -154375,COc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1OC,0,0.463473,3821 -154381,CCn1c(NCc2cccs2)nc2ccccc21,0,0.31536785,8589 -154398,CCCOc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.36444518,6568 -154404,C=C(C)C(C)(C#CCN1CCCC1)OC(C)=O,0,0.2025462,15709 -154406,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.27155086,10916 -154408,CC(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,0,0.16436869,18692 -154419,O=C(Nc1ccncc1)c1cncc(Br)c1,0,0.22945593,13711 -154489,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1,0,0.32211238,8316 -154523,CSCCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.25061375,12232 -154538,C=CCNC(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.31277353,8702 -154542,O=C(Nc1ccccc1F)c1ccncc1,0,0.25522622,11935 -154553,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCc3ccccc3C2)c1,0,0.28980365,9849 -154566,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3661146,6505 -154577,Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C,0,0.28614488,10065 -154599,O=C1C2C3C=CC(C3)C2C(=O)N1CCCO,0,0.12713155,21319 -154602,CCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,0,0.4836893,3431 -154603,COCc1[nH]nc2c1C1(CCSCC1)C(C#N)=C(N)O2,0,0.21319555,14907 -154667,CCN=C1SCC(=O)N1c1ccc(OC)cc1,0,0.30249625,9216 -154682,CC(C)(CN1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.28348428,10233 -154688,NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1,0,0.21896681,14471 -154693,CCOCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.11375852,22131 -154697,Cc1cc(C)nc(N2C(=O)CC(C(C)c3ccccc3)C2=O)n1,0,0.37905717,6109 -154758,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.18770875,16875 -154762,CCC(C)Cn1c(C)nc2ccccc21,0,0.1677652,18447 -154779,COc1cc(OC)c(-c2nnc(-c3ccc(OC)c(OC)c3OC)o2)cc1OC,0,0.66667813,1028 -154789,O=C(NCCN1CCOCC1)c1cccc(Cl)c1,0,0.2089656,15203 -154791,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccccc1,0,0.19983253,15916 -154798,COc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1Cl,0,0.29683146,9479 -154800,O=C(O)c1cccc(CSc2ncccn2)c1,0,0.098473385,22840 -154841,CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1,0,0.22298634,14196 -154873,COc1ccccc1N1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.5898892,1796 -154880,O=C(Nc1ccc(Br)cc1Cl)c1cnccn1,0,0.35905793,6759 -154888,CCOC(=O)c1c(C)[nH]c2ccc(O)cc12,0,0.34621122,7306 -154899,CCCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1,0,0.116629116,21960 -154900,Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(C(C)C)cc1,0,0.15457517,19429 -154903,COC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C,0,0.30210865,9228 -154904,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c(C)c1,0,0.1847594,17112 -154911,CCc1nn2cc(-c3ccccc3)nc2s1,0,0.35213625,7036 -154935,O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.24690063,12482 -154941,CCC(Oc1ccccc1)C(=O)Nc1nnc(C)s1,0,0.16925143,18317 -154967,COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1,0,0.25289345,12080 -154985,CS(=O)(=O)Nc1nnc(Cc2ccccc2)s1,0,0.16481456,18659 -155010,C=CCc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.3431602,7427 -155023,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2,0,0.33139285,7907 -155028,CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1,0,0.22528234,14015 -155032,COc1cc(OC)cc(-c2nc(N)n[nH]2)c1,0,0.5110772,2924 -155036,COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC,0,0.7385675,547 -155044,CCOC(=O)c1cc(NC(=O)CSCCO)ccc1Cl,0,0.10462522,22595 -155054,CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.1263603,21374 -155055,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCCC1,0,0.19990319,15910 -155059,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.23229744,13495 -155060,CCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1,0,0.1637404,18738 -155089,N#CCSc1nc(-c2ccccc2)cs1,0,0.22816621,13797 -155099,Cc1cc(C)c(OCC(=O)Nc2cccc(O)c2)cc1C,0,0.50349927,3070 -155129,COc1ccc(OC)c(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(C)(=O)=O)c1,0,0.25244844,12105 -155144,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.27730128,10583 -155145,CCc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.17841317,17604 -155170,CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2,0,0.4351491,4460 -155224,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1OC,0,0.4097437,5147 -155232,CCOC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.09563466,22955 -155258,CN(Cc1nc2ccccc2n1C)C(=O)c1cccs1,0,0.2753622,10685 -155272,CC(C)=CC(=O)Nc1ccccc1Br,0,0.34138235,7510 -155300,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1,0,0.43935636,4364 -155330,CCC(C)c1ccc(NC(=O)CC(C)=O)cc1,0,0.11646746,21969 -155342,CC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O,0,0.23254849,13478 -155352,O=C(CN1CCN(c2ccccc2)CC1)Nc1nccs1,0,0.17995505,17480 -155408,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccoc1C,0,0.34945798,7151 -155423,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1,0,0.18704267,16924 -155452,CCN(CC)CCn1nc(C)nc1-c1ccccc1O,0,0.25091073,12200 -155458,CSc1nc(-c2ccccc2)nc(SC)c1C(C)=O,0,0.26514316,11325 -155464,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07792676,23549 -155476,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,0,0.2115375,15035 -155493,COCCNS(=O)(=O)c1cc(F)ccc1OC,0,0.2582604,11745 -155525,O=C(NCCc1ccncc1)Nc1ccc(Cl)cc1,0,0.19825082,16042 -155540,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1Cl,0,0.29085594,9794 -155559,N#Cc1ccccc1NC(=O)CSc1nccn1CCc1ccccc1,0,0.33798385,7640 -155564,Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.35325354,7003 -155574,CCOCCCNC(=O)c1ccccc1Br,0,0.31289515,8696 -155577,COc1ccccc1-n1nnnc1SCc1ccccc1,0,0.35405824,6971 -155597,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.17543465,17845 -155616,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(N)=O)c1,0,0.42119277,4799 -155630,COc1oc(-c2ccccc2)nc1C(F)(F)F,0,0.29759556,9442 -155635,CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O,0,0.165643,18595 -155641,COC(=O)NCC1(C)CC(NC(=O)OC)CC(C)(C)C1,0,0.17495713,17882 -155644,CCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17364451,17959 -155655,CN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O,0,0.1648121,18660 -155673,COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccs2)n1,0,0.31538865,8585 -155677,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC,0,0.26058814,11596 -155697,Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1,0,0.40586832,5255 -155718,CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1,0,0.1987416,15998 -155744,Cc1ccc2c(C)nc(Nc3ncc4c(n3)CCCC4=O)nc2c1,0,0.65314186,1141 -155758,CCS(=O)(=O)CCSc1nc(C)cc(C)c1C#N,0,0.45802554,3930 -155765,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N1CCOCC1,0,0.107114755,22460 -155790,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1,0,0.1278879,21272 -155792,CCC(=O)Nc1cccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)c1,0,0.4541758,4009 -155825,COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)ccc1Cl,0,0.28536656,10105 -155832,COc1cc(C)nc(NCc2ccccc2)n1,0,0.43268627,4520 -155834,Cc1nc(SCc2ccccc2C)n[nH]1,0,0.2735839,10791 -155837,Cc1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.12194528,21656 -155844,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.12692422,21333 -155857,CCn1ncc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl,0,0.8945855,73 -155870,CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.756084,466 -155896,CC(NC(=O)c1cccnc1)c1ccc2c(c1)OCO2,0,0.18625383,16991 -155910,Cc1ccc(OCCCn2c(CO)nc3ccccc32)cc1,0,0.45728135,3941 -155938,O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.13648008,20760 -155945,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2F)cc1,0,0.20293237,15682 -156018,Cc1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c1C,0,0.2180709,14525 -156060,Cc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c(C)c1,0,0.0804515,23481 -156066,CC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,0,0.24529907,12596 -156072,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1,0,0.158711,19107 -156122,CC(C)CCOc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1,0,0.1042196,22610 -156156,COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.15182737,19657 -156160,Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1,0,0.39734718,5542 -156169,Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(C)c1,0,0.42457163,4714 -156173,Cc1ccc(Cl)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,1,0.23895268,13000 -156188,CN1C(=O)C2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21,0,0.4231924,4746 -156201,Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.29563892,9545 -156205,CCOC(=O)COc1ccc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.27024576,11003 -156225,COc1cc(-c2n[nH]c(=O)o2)cc(OC)c1OC,0,0.50294316,3084 -156323,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)c1,0,0.57815987,1946 -156342,CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O,0,0.30626073,9012 -156359,CCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1,0,0.15565449,19337 -156362,CCOC(=O)c1c(C)nc2sccn12,0,0.14978081,19825 -156371,CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1,0,0.34928608,7161 -156382,O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.22259249,14218 -156388,O=C(NCCc1ccc(F)cc1)N1CCOCC1,0,0.1480524,19946 -156392,Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cl,0,0.4040538,5303 -156395,CCCCn1cnc2cc(NCc3ccncc3)ccc21,0,0.25348318,12049 -156436,Cc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1,0,0.088495165,23231 -156441,COc1ccc(Br)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.19750218,16101 -156456,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.22042604,14373 -156467,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,0,0.17374444,17949 -156472,O=C(CSc1nc2ccccc2[nH]1)N1CCCCC1,0,0.10020592,22776 -156479,COc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C(C)C)cc1,0,0.54647785,2346 -156482,O=C(c1ccccc1F)N1CCN(c2ccccc2)CC1,0,0.22475772,14057 -156490,CCOC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.2420858,12797 -156497,Cc1onc(-c2ccccc2)c1C(=O)NCC1CCCO1,0,0.24488534,12625 -156544,COc1ccc(CNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,0,0.37575835,6219 -156547,COC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.2107607,15089 -156555,Fc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12,0,0.21785265,14541 -156573,Cc1cc(C)n(C(CC(=O)O)C(=O)O)n1,0,0.13355091,20931 -156579,O=C(O)c1cccc(CSc2nnc(Cc3ccccc3)o2)c1,0,0.13159105,21056 -156581,CCCS(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.24666497,12498 -156590,CCOC(=O)C1CCCN(C(=O)Nc2cccc(Cl)c2)C1,0,0.20630193,15409 -156601,C=C(C)CSc1nnc(-c2ccccc2)n1N,0,0.18305148,17259 -156605,CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC,0,0.15239725,19621 -156614,CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.19333778,16420 -156617,CN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1,0,0.4497375,4104 -156638,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.147081,20005 -156668,CCOC(=O)C1=C(Nc2ccccc2)OCC1=O,0,0.18907864,16770 -156684,CCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1,0,0.19409023,16357 -156688,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccnc1,0,0.26703954,11204 -156734,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,0,0.36122447,6677 -156737,COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1OC,0,0.31915066,8437 -156747,COCC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.27129543,10935 -156762,COc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1,0,0.37319857,6307 -156774,COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,0,0.12750526,21298 -156780,CCN(CC)C(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1,0,0.10474931,22584 -156802,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.22044668,14372 -156803,COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC,0,0.34616008,7311 -156840,CCC(CC)NCc1ccc(OC)cc1OC,0,0.1505281,19764 -156865,CCN1CCN(Cc2c(OC)ccc3ccccc23)CC1,0,0.40079713,5409 -156880,COc1ccc(C(=O)C(Cc2ccccc2)N(C)C)cc1,0,0.3030238,9188 -156888,Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1,0,0.59976465,1688 -156922,COc1cc2nc(C)sc2cc1SC,0,0.324537,8205 -156924,COC(=O)c1c(NS(C)(=O)=O)sc2c1CCCC2,0,0.1643002,18701 -156938,CCn1nccc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.33945593,7582 -156947,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)c1,0,0.31355873,8664 -156950,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.18508169,17091 -156956,COc1ccc(OC)c(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)c1,0,0.12522256,21453 -156965,O=C(Cc1cccs1)Nc1ccc(Cl)cc1,0,0.2508639,12206 -157016,CCc1ccc(C(=O)NC2CCCCC2)s1,0,0.20301886,15675 -157035,CCOc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1C,0,0.3078399,8937 -157047,CCCCS(=O)(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.2613507,11550 -157074,COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1,0,0.15798095,19162 -157085,NC(=O)c1cccc2c(=O)oc3ccccc3c12,0,0.48036063,3490 -157113,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.27842838,10511 -157126,CC(CC(=O)NCc1ccccc1)C1CCCO1,0,0.14517573,20139 -157168,N#CC1=C(N)Oc2cc3c(cc2C1c1ccc(Cl)cc1)OCO3,0,0.84049946,171 -157195,Cc1ccnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1,0,0.19140123,16589 -157198,O=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.44820133,4143 -157217,COC(=O)c1ccc2c(=O)n(CCO)c(=S)[nH]c2c1,0,0.1657204,18590 -157234,c1ccc(-c2noc(-c3ccco3)n2)nc1,0,0.3727742,6315 -157254,Cc1cc(=O)[nH]c2c1c(C)nn2-c1ccccc1,0,0.47032124,3684 -157262,CCOC(=O)c1ccc(NS(=O)(=O)N2CCCCCC2)cc1,0,0.12595148,21403 -157281,CC(=O)c1c(C)nc2cc(Cl)ccc2c1N,0,0.6639556,1050 -157283,CCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.21957293,14427 -157291,COC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.21006042,15135 -157297,Cn1cccc1C(=O)NS(=O)(=O)c1ccccc1Cl,0,0.20069607,15853 -157314,CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.19817533,16051 -157318,COc1ccccc1Cc1noc(-c2cc(Cl)ccc2OC)n1,0,0.533956,2520 -157342,Cc1ccc(OCc2ccoc2C(=O)O)cc1C,0,0.17112876,18166 -157343,CC1C2C(C)N(C)C(=O)N(C)C2N(C)C(=O)N1C,0,0.27103627,10953 -157352,Cc1nnc2ccc(N3CCCC3)nn12,0,0.12160042,21679 -157394,Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O,0,0.122188814,21639 -157399,Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.12459545,21493 -157420,COC(=O)CSc1nc(NCC(C)C)nc(N2CCOCC2)n1,0,0.18695417,16932 -157422,NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.19909048,15968 -157426,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11257932,22195 -157457,O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.25158527,12161 -157460,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1,0,0.14931327,19854 -157469,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.16022293,18991 -157477,NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.16462304,18669 -157485,Oc1cccc(-c2nc3ccccc3s2)c1,0,0.5373271,2473 -157506,COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OC,1,0.31854433,8460 -157513,CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.33767816,7655 -157522,Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl,0,0.1837662,17197 -157545,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.31505135,8597 -157556,Nc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1,0,0.10792053,22418 -157590,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2267514,13908 -157617,O=C1CC(c2ccccc2)n2ncnc2N1,0,0.2570916,11818 -157618,Cc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1,0,0.13329396,20945 -157649,Cc1cc(C)cc(OCC(=O)NC2=NCCS2)c1,0,0.22188549,14260 -157651,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,0,0.24473228,12638 -157657,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.090609185,23152 -157666,CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3,0,0.46350685,3820 -157674,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.10316777,22652 -157716,CC(NC(=O)Nc1ccc(F)cc1F)c1ccncc1,0,0.17275366,18023 -157729,O=c1cc(NCc2ccccc2)c2ccccc2o1,0,0.5161265,2832 -157735,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCO)c1C,0,0.30680022,8982 -157736,Oc1ccccc1C(=S)N1CCCCCC1,0,0.38296273,5986 -157767,COc1ccc(-c2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.43373248,4493 -157799,COc1ccccc1CNC(=O)COc1ccccc1OC,0,0.20220643,15738 -157829,COc1ccccc1NC(=O)CCC(=O)O,0,0.082845576,23413 -157832,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.16274998,18815 -157838,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1C,0,0.20756984,15303 -157891,COc1ccc(CC(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1,0,0.2136725,14879 -157901,NC(=O)c1c(-c2cccs2)csc1N,0,0.29246488,9713 -157915,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCN2CCOCC2)cc1,0,0.36523372,6546 -157921,Nn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.15235096,19624 -157925,CC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1,0,0.22402658,14115 -157928,CN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.12888251,21210 -157929,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccco1,0,0.17297044,18010 -157933,CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.18978943,16719 -157960,CCc1c(C(=O)Nc2nnc(C3CC3)s2)csc1C,0,0.30614105,9018 -157969,CCN(C(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1,0,0.1735363,17965 -157975,Cc1cc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)cc1OCC(N)=O,0,0.16294254,18803 -157980,COC(=O)c1ccccc1COn1c(=O)c[n+]([O-])c2ccccc21,0,0.2334757,13420 -158003,CC12CCC(C(=O)N3CCc4ccccc43)(CC1=O)C2(C)C,0,0.26406375,11389 -158018,O=C(NC1CCCC1)c1ccc(COCC(F)(F)F)o1,0,0.17323184,17991 -158025,CC1CCCCC1NC(=O)CSc1nnnn1-c1ccccc1,0,0.1729185,18014 -158042,CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.10137918,22719 -158045,CCCCSc1nc2c(cc1C#N)CCC2,0,0.42060518,4821 -158048,COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1,0,0.31825402,8473 -158068,Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.32512602,8174 -158095,Cc1nc2ccccc2nc1N1CCC(C)CC1,0,0.3119798,8734 -158102,CCOc1ccc(NC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1,0,0.31300864,8688 -158139,CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.33672324,7693 -158142,Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1CCC(C)C,0,0.23589629,13208 -158143,O=C1CC(N2CCOCC2)C(=O)N1c1ccccc1Cl,0,0.18968551,16727 -158151,COc1ccc(OC)c(S(=O)(=O)N2c3cc(F)ccc3CCC2C)c1,0,0.46843904,3719 -158161,OCCSc1c(F)c(SCCO)c(SCCO)c(F)c1SCCO,0,0.2325349,13479 -158180,COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCCC1,0,0.38803712,5818 -158189,Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCCO1,0,0.05310233,23914 -158203,Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1C,0,0.121395364,21689 -158207,CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccccc3C)c(C)cc21,0,0.32709575,8097 -158221,COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2,0,0.28814197,9940 -158232,Nc1nnc(SCc2cc3c(cc2Cl)OCO3)s1,0,0.1971839,16131 -158235,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Cl)cc1,0,0.19191627,16539 -158261,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.15989459,19017 -158280,CCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CC,0,0.15354574,19525 -158282,Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1,0,0.6118974,1544 -158290,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.18836194,16832 -158303,CCC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.28703433,10016 -158316,CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.457632,3937 -158320,O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1,0,0.7137568,684 -158335,O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1,0,0.26102233,11568 -158342,COc1ccc(S(=O)(=O)NCc2ccccn2)c(Cl)c1Cl,0,0.30463648,9103 -158352,CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1Br,0,0.290689,9801 -158353,Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1,0,0.24216574,12788 -158372,Cc1cc2c(cc1C)NC(c1ccccn1)C1=C(CC(C)(C)CC1=O)N2,0,0.29442087,9607 -158388,Cc1ccc(-c2csc(NC(=O)CSc3ncn(-c4ccccc4)n3)n2)cc1,0,0.41159585,5084 -158392,CC(=O)Nc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.42011312,4837 -158401,CC(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1,0,0.21577974,14701 -158460,CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C,0,0.12203168,21647 -158485,O=C(NCCSCc1ccco1)Nc1cccc(Cl)c1,0,0.20652351,15386 -158512,COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1,0,0.3742787,6268 -158543,CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.20096904,15827 -158567,CCOc1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.14498499,20153 -158591,O=c1c[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.21710292,14597 -158592,COC(=O)c1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,1,0.11942572,21795 -158593,COCC(=O)Nc1ccc(C)c(Cl)c1,0,0.17846881,17600 -158598,CCOCC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.28616205,10064 -158607,CCOc1ccccc1NC(=O)c1cc(CC(C)C)oc1C,0,0.35672766,6855 -158609,CCOc1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.3459398,7317 -158613,COc1ccc(C(C)NC(=O)C2CCCO2)cc1OC,0,0.19075324,16636 -158640,O=C(c1cc(Br)ccc1Cl)N1CCC2(CC1)OCCO2,0,0.16338624,18770 -158644,CCC(Oc1ccc(C)c(C)c1)C(=O)O,0,0.18938345,16750 -158664,COc1cc(OC)c(C(=O)Nc2ncn[nH]2)cc1OC,0,0.44381395,4249 -158694,COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F,0,0.3545691,6937 -158696,Cn1c(CN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.36185637,6662 -158719,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)NCc1ccccc1,0,0.32604387,8138 -158730,CCOc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.27254403,10858 -158740,CC(=O)c1c(N2CCN(c3cccc(Cl)c3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.37002695,6393 -158752,C=C(C)CSCc1nc2ccccc2[nH]1,0,0.26206797,11506 -158762,CCn1c(Cc2ccccc2)nnc1SCC(=O)O,0,0.07488852,23611 -158766,COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2)CC1,0,0.26492012,11335 -158780,Cc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.24519564,12601 -158820,Cc1c(C(=O)O)sc2ncnc(N3CCCCC3C)c12,0,0.164667,18667 -158822,CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O,0,0.5048464,3054 -158845,O=C(CN1C(=O)CNC1=O)Nc1cccc(C(F)(F)F)c1,0,0.087855764,23253 -158895,CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1,0,0.16317193,18784 -158908,CCOC(=O)CC(C#N)c1c[nH]c2ccccc12,0,0.26249117,11480 -158912,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2,0,0.43782482,4400 -158927,CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1,0,0.3278504,8063 -158930,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,0,0.1524225,19618 -158936,COc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14349362,20276 -158950,COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.22745052,13858 -158951,C=CCn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.3452453,7337 -158964,Cc1noc(C)c1C(=O)Nc1c(F)cc(F)cc1Br,0,0.26566765,11284 -158989,COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl,0,0.5203508,2773 -159039,COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,0,0.37826774,6135 -159053,CC(=O)NC(=O)NC1CSCC1OC(C)=O,0,0.107411325,22449 -159058,O=C(OCc1c(F)cccc1Cl)c1cnccn1,0,0.25181502,12139 -159083,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.18850717,16817 -159089,CS(=O)(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.22381969,14134 -159208,COc1ccc(CN2CCOCC2)c(C)c1C,0,0.24480355,12629 -159228,COc1ccc(NC(=O)NC(C)c2ccncc2)cc1OC,0,0.29015478,9832 -159240,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCN2CCOCC2)CO1,0,0.4086107,5179 -159242,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1,0,0.28988415,9844 -159244,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl,0,0.21021867,15124 -159246,CCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C)c(Cl)c1,0,0.13683632,20728 -159259,Cc1nc(NC(=O)c2oc3ccccc3c2C)sc1C(=O)N(C)C,0,0.4619147,3853 -159267,COc1cc(NC(=O)Cc2ccccc2OC)cc(OC)c1,0,0.2911426,9784 -159281,CCOc1ccccc1N1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.54715747,2330 -159283,Cc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccn3)CC2)n1,0,0.4410404,4332 -159307,Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1,0,0.10587471,22528 -159309,CCCCC(=O)NC1=NC(=O)C(C)(C)S1,0,0.22191522,14257 -159311,Cc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.638917,1282 -159370,O=C(O)CCC(=O)c1c[nH]c2ccccc12,0,0.108438015,22395 -159373,Cc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.256726,11840 -159391,CCCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.1500173,19813 -159393,CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1,0,0.1520141,19646 -159401,O=C(Nc1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.16219816,18856 -159415,CSc1ccccc1-n1nnnc1SCC(=O)NCc1cccs1,0,0.23160231,13553 -159421,Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1,0,0.31449503,8620 -159427,COc1cccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1,0,0.47417676,3611 -159431,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.16976747,18270 -159469,COc1cccc(Nc2ncccc2C(=O)NCc2ccccc2)c1,0,0.3053275,9064 -159470,CCN1CCn2c1nc(N1CCCCC1)nc2=O,0,0.2284769,13771 -159472,CNc1nc(SC)nc(N2CCOCC2)n1,0,0.24772389,12415 -159493,COC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.23579668,13215 -159498,CCOc1cc(C(=O)Nc2ncccn2)cc(OCC)c1OCC,0,0.33889467,7607 -159504,COCCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.41507846,4985 -159506,c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1,1,0.60638154,1606 -159520,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)o1,0,0.29660523,9492 -159532,O=C(O)CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,0,0.20552807,15470 -159557,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)ccc2OC)cc1Cl,0,0.27583697,10664 -159572,O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.07179311,23671 -159611,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)[nH]c2c1,0,0.5684167,2053 -159646,CC(=O)NC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.15100978,19722 -159648,CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1cccc(Cl)c1,0,0.18202135,17350 -159653,CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc32)nc1N,0,0.22837345,13777 -159655,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.2926861,9702 -159672,COc1ccc(-c2csc(NC(C)=O)n2)cc1OC,0,0.35626218,6878 -159673,CN(C)C(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.2648001,11345 -159702,Nc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1,0,0.11221168,22210 -159725,CS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.169513,18295 -159732,COc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1C,0,0.4024479,5368 -159790,Cc1cc(Br)ccc1NC(=O)C1CCCO1,0,0.15862776,19111 -159796,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.088027775,23246 -159803,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,0,0.2681275,11141 -159810,Cc1ccc(OCCCCn2ccnc2)c(Cl)c1,0,0.3119644,8736 -159814,COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)C(C)C,0,0.16784623,18439 -159815,COC(=O)c1cc(NC(=O)CC2NCCNC2=O)cc(C(=O)OC)c1,0,0.14788516,19956 -159817,COc1ccc(OCCCON2C(=O)c3ccccc3C2=O)cc1,0,0.24438173,12659 -159820,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2,0,0.26947933,11060 -159822,CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.26418748,11382 -159823,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1,0,0.29021263,9829 -159830,CC(C)OC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.09123439,23124 -159835,COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1,0,0.29415467,9622 -159845,Cn1ncc(C#N)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.47783643,3529 -159867,COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.51269245,2903 -159876,CCCOc1ccc(CC(=O)NCc2ccco2)cc1OC,0,0.25616947,11873 -159895,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.34172043,7499 -159938,Cc1cccc(Cl)c1OCCCCn1ccnc1,0,0.18713005,16917 -159952,CCOC(=O)C1CCN(C/C=C/c2ccccc2OC)CC1,0,0.32649514,8118 -159969,COc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1Cl,0,0.1697913,18266 -160002,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.34936428,7158 -160004,COc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC,0,0.36539516,6534 -160008,COc1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.28159916,10333 -160011,COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2,0,0.34507877,7347 -160028,CCOC(=O)c1ccc(NC(=O)CSc2nc(SC)ns2)cc1,0,0.15199955,19647 -160048,CC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.1101709,22300 -160052,CCOC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,0,0.17965548,17498 -160054,CCN(CC)CCn1c(OC)cc(=O)[nH]c1=O,0,0.2027591,15696 -160057,CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1,0,0.37436742,6264 -160074,COC(=O)c1sc(=S)n(-c2ccccc2)c1N,0,0.29681742,9481 -160107,COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.4928597,3276 -160132,Cc1ccccc1N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1,0,0.4753417,3586 -160141,COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.33780634,7650 -160144,COCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.54182863,2403 -160145,COc1cccc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12,0,0.2502267,12256 -160163,CC(C)C(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.118921146,21821 -160167,CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC,0,0.50613284,3020 -160176,O=C1CCC(=O)N1OCCCOc1ccc(Br)cc1Cl,0,0.25800967,11763 -160186,COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26657343,11233 -160195,O=C1CC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C(c2ccccc2)O1,0,0.14482343,20165 -160200,COc1cccc(C(=O)NC2=NCCS2)c1OC,0,0.2904057,9820 -160220,CCC(=O)c1ccccc1OCCCn1cncn1,0,0.20226505,15730 -160227,CCOc1ccccc1NC(=O)CCc1ccc(C)o1,0,0.33204022,7883 -160229,Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.38034692,6067 -160250,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.13797386,20648 -160267,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14075287,20458 -160279,O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccco1,0,0.1907396,16639 -160283,Cc1cccc(CNC(=O)c2ccccc2N)c1,0,0.27431357,10750 -160292,CN(Cc1ccccc1)C(=O)Nc1ccccc1,0,0.2738275,10775 -160301,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.21947864,14435 -160328,CCCC(=O)c1c(NC(C)C)cc(C)oc1=O,0,0.26103774,11566 -160335,CCc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C)c1,0,0.35439783,6948 -160346,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1,0,0.26047176,11602 -160387,COc1cc(NC(=O)C(C)Oc2ccccc2)cc(OC)c1,0,0.28943506,9865 -160389,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1,0,0.3988147,5488 -160402,C=CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1,0,0.2906808,9803 -160403,CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.7319417,574 -160405,COc1cc(NS(C)(=O)=O)c(OC)cc1NC(=O)c1ccccc1,0,0.31279665,8699 -160412,COc1cc2[nH]c(=S)n(CC3CCCO3)c(=O)c2cc1OC,0,0.30864325,8889 -160415,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1,0,0.25333834,12058 -160430,COc1ccccc1NC(=O)CSc1nccc(=O)[nH]1,0,0.13376166,20918 -160432,O=C(O)c1ccc(COc2cccc(CO)c2)cc1,0,0.13638666,20765 -160437,COCCn1c(COC)nc2ccccc21,0,0.27285177,10840 -160447,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.47977632,3498 -160459,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.47643942,3557 -160493,Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1,0,0.11804348,21875 -160495,CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1,0,0.22206572,14250 -160508,CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC,0,0.18013757,17469 -160509,CNC(=O)CSCc1c(Cl)cccc1Cl,0,0.12989724,21154 -160524,COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.20423079,15579 -160545,Cc1c(C(=O)Nc2ccccc2)oc2c1C(=O)CC(C)(C)C2,0,0.20255016,15708 -160547,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)n1,0,0.5997755,1687 -160550,O=C(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.17178664,18103 -160553,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.24808124,12392 -160559,O=C(N1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23134562,13565 -160573,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1,0,0.16636889,18548 -160577,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1,0,0.35956305,6744 -160585,Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21,0,0.54772943,2321 -160591,Cc1nc2ccccc2n1CC(=O)NCc1ccccc1,0,0.2981795,9421 -160607,Cc1cc(NC(=O)c2cc(C)on2)no1,0,0.37060645,6372 -160614,CC1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2ccccc2C1=O,0,0.13828424,20623 -160620,Cc1nc(NC(=O)c2cccnc2)ccc1Br,0,0.3254908,8158 -160631,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1,0,0.25728658,11806 -160651,COc1c(S(=O)(=O)N2CCCCC2)ccc2c(S(=O)(=O)N3CCCCC3)cccc12,0,0.36314344,6609 -160670,COC(=O)COc1ccc(NC(=O)C2CCCO2)cc1,0,0.15365717,19512 -160683,O=C(O)COc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.052005325,23924 -160687,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1,0,0.3079,8932 -160738,O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl,0,0.25785622,11775 -160769,O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cccs1,0,0.4940706,3243 -160785,O=C(CCCN1C(=O)CCC1=O)Nc1cccc(C(F)(F)F)c1,0,0.105622165,22540 -160801,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(C)o2)c1,0,0.49244446,3281 -160816,c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1,0,0.79646647,300 -160833,COc1cc(OC)c(OC)cc1CNC1CCCCCC1,0,0.3363135,7708 -160880,CC(C)(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.24909687,12332 -160898,CCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2,0,0.20913185,15193 -160908,Cc1cc(C)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.27588513,10662 -160977,O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1,0,0.28565863,10090 -160979,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN=C1Cc1ccccc1,0,0.3595077,6746 -160983,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.30314088,9179 -160984,COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2)o1,0,0.2691056,11087 -160989,CCC1CCCCN1C(=O)c1nn2cccnc2c1Cl,0,0.1651638,18628 -160994,Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N,0,0.64782345,1192 -161025,CCOCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.16984034,18260 -161036,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1,0,0.3374901,7662 -161042,COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(=O)[nH]3)n2)cc1OC,0,0.23570524,13225 -161066,O=C(COc1ccc2ccccc2c1Br)N1CCOCC1,0,0.17817019,17628 -161069,O=S(=O)(c1ccc(Br)s1)N1CCCCC1,0,0.18684492,16944 -161079,CCCc1cc(=O)[nH]c(Nc2cc(OC)ccc2OC)n1,0,0.4696886,3699 -161080,CS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,1,0.17171906,18107 -161082,Cn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1,0,0.1199708,21764 -161109,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O,0,0.17117286,18160 -161120,O=C(O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.13490823,20861 -161123,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccccc1,0,0.17587174,17805 -161129,CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.28670883,10031 -161132,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1,0,0.09748293,22882 -161135,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.30484283,9083 -161138,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2O,0,0.30918622,8863 -161165,Cc1ccccc1NC(=O)CSCCO,0,0.11464816,22087 -161181,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.19145882,16584 -161191,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1,0,0.22615202,13961 -161193,CCN(CC)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.51843894,2806 -161198,CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1,0,0.5480023,2312 -161220,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.14099221,20442 -161223,COC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OC)c1,0,0.34390002,7400 -161224,COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1,0,0.44795057,4150 -161234,Cc1cc(Cl)c(S(N)(=O)=O)cc1OCC(N)=O,0,0.16158758,18905 -161244,O=C(O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O,0,0.2694906,11059 -161262,CCCCS(=O)(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.17920752,17540 -161263,COCc1c(C)cc(C)c(/C=N/O)c1C,0,0.39283338,5660 -161265,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O,0,0.2061765,15415 -161298,Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3,0,0.57374465,1998 -161307,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccn1,0,0.36264867,6635 -161309,COCCCNC(=O)CCCC(=O)NCCCOC,0,0.10974769,22319 -161323,Cc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.3379446,7645 -161358,COc1ccc(C(=O)NC(=O)N2CCCCC2)cc1,0,0.26028767,11617 -161369,C=CCN1C(=O)CS/C1=N/c1nccs1,0,0.21398838,14851 -161375,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.12560904,21432 -161385,CC(C)C(=O)Nc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.21825245,14509 -161394,COc1ccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)cc1,0,0.44769245,4158 -161399,O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1F,0,0.45376018,4020 -161422,CN(C(=O)c1ccccc1Cl)C1CCCCC1,0,0.2291463,13729 -161423,O=C1CCCc2c1nc(-c1ccccc1)n2O,0,0.37467173,6255 -161435,COc1cc(OC)cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.21783908,14544 -161436,COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.20904109,15196 -161461,CSc1nnc(-c2sc3cc(Cl)ccc3c2Cl)n1C,0,0.57006025,2042 -161473,Cn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCC1,0,0.112798475,22183 -161478,CC(NC(=O)c1ccnc(C(C)(C)C)c1)c1ccccc1,0,0.23515138,13267 -161520,Cc1cc(=O)oc2c(C)c(OCC(=O)N(C)C)ccc12,0,0.30143523,9257 -161527,COc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.16518342,18627 -161538,CCSc1nc(=S)n(CC)c(C)c1C(C)=O,0,0.2142843,14821 -161540,Cc1cnnc2c1-c1no[n+]([O-])c1CC2,0,0.19489217,16302 -161561,COc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1OC,0,0.18144526,17383 -161562,COc1cccc(NC(=O)c2cccc(OC)c2OC)c1,0,0.30653012,8997 -161570,Cc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.12449224,21499 -161581,CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.13060409,21112 -161595,COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc12,0,0.6260756,1411 -161609,CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)c1,0,0.20565294,15454 -161619,CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12,0,0.24748392,12430 -161631,COC(=O)c1ccccc1NC(=O)NCc1ccc(OC)c(OC)c1,0,0.29188448,9743 -161638,Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.31656638,8544 -161646,O=S(=O)(Cc1ccc(Cl)cc1)N1CCCC1,0,0.18347484,17223 -161650,COCC(=O)Nc1ccccc1NC(C)=O,0,0.14460091,20181 -161660,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1C,0,0.25954586,11666 -161662,c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1,0,0.7428339,534 -161673,CCOc1ccccc1NS(=O)(=O)c1cccs1,0,0.24150237,12845 -161677,Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1,0,0.21821856,14513 -161691,CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.22398315,14118 -161693,Cc1nnc(SCC(=O)N2CCOCC2)s1,0,0.0889451,23215 -161706,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccccc1,0,0.24061161,12904 -161716,COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC,0,0.48393485,3421 -161718,Cc1ccc(SCCC(=O)N(C)C)cc1,0,0.20578693,15446 -161770,CCOc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,0,0.5867441,1844 -161793,CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.25896692,11697 -161843,O=C(O)CCc1ccc(-c2ccccc2)o1,0,0.22543547,14001 -161846,CN(C)c1nc(OCC(=O)NC(C)(C)C)nc(N(C)C)n1,0,0.17092235,18184 -161880,COc1ccccc1-c1noc(-c2ccncc2)n1,0,0.28556463,10097 -161881,O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3,0,0.47086632,3677 -161887,COCCCNC(=O)Cn1cc(C(C)=O)c2ccccc21,0,0.13033329,21124 -161888,CCOCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.19251466,16493 -161897,CCOc1ccc(C(=O)N2CCCC2)cc1OC,0,0.1476948,19969 -161920,COc1ccccc1NC(=O)c1ccccc1SC,0,0.2642653,11378 -161955,CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1,0,0.36195713,6657 -161980,COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.20591168,15436 -161998,COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N,0,0.42519504,4702 -162008,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,0,0.5820942,1898 -162010,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.300209,9321 -162026,C=CCC(NCc1ccccc1)c1ccco1,0,0.2479413,12403 -162046,COc1cccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1OC,0,0.22342981,14162 -162055,CC(C)OCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.17359608,17960 -162063,CCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.21616788,14667 -162082,CC1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1,0,0.08742085,23271 -162095,CC(C)COC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.15153266,19680 -162098,c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1,0,0.39914778,5474 -162123,COC(=O)C1CCN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)CC1,0,0.16727468,18491 -162133,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1C,0,0.40418893,5301 -162148,CN(C)S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.21852353,14498 -162170,NC(=O)c1ccccc1N/C=C/C(=O)c1ccco1,0,0.30406824,9130 -162173,CCCC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O,0,0.14610596,20058 -162212,CCOCC(=O)Nc1cccc(Br)c1,0,0.19373912,16390 -162216,Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1,0,0.47791,3528 -162220,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1cccc2c1OCO2,0,0.35566938,6897 -162232,CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1,0,0.26211524,11503 -162249,COc1ccc(CNC(=O)C2CCNCC2)cc1,0,0.29071364,9799 -162253,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1,0,0.41767058,4912 -162255,Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.41227397,5059 -162262,Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,0,0.15002128,19811 -162274,CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1,0,0.16774277,18451 -162285,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1,0,0.16276772,18814 -162346,CN(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.21355827,14885 -162371,O=C(c1cccc(F)c1)N1CCc2ccccc2C1,0,0.25564817,11905 -162376,COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.3142574,8635 -162384,CCOC(=O)C1CCN(C(=O)C2CCCCC2)CC1,0,0.19656661,16175 -162393,Cc1ccc(C(C)NC(=O)c2c(C)noc2C)cc1C,0,0.30241388,9217 -162426,COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC,0,0.6762233,954 -162437,O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1,0,0.40496418,5286 -162445,C=CCSc1[nH]c(=O)cc(C)c1C(N)=O,0,0.17833409,17613 -162448,COc1ccccc1-c1nc(-c2cccc(C)c2)no1,0,0.37683615,6177 -162450,O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11961978,21784 -162451,O=C(O)CCCc1nc2ccccc2s1,0,0.18337037,17229 -162478,Cc1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1,0,0.20337014,15648 -162504,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.39431965,5621 -162506,NC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21,0,0.23452194,13327 -162520,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.21003264,15141 -162521,Cc1ccccc1CSc1nncn1N,0,0.12622239,21385 -162522,N#Cc1nc(Cc2ccccc2)oc1NCCc1ccccc1,0,0.4755534,3576 -162529,CC(C)n1c(Nn2cnnc2)nc2ccccc21,0,0.27744627,10573 -162530,CCn1cc(Br)c(C(=O)NCc2ccco2)n1,0,0.27722505,10587 -162582,CSc1nc(NCC(C)C)nc(N2CCOCC2)n1,0,0.2631748,11438 -162589,Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C,0,0.46185836,3854 -162615,OC(COc1ccc2ccccc2c1Br)Cn1ccnc1,0,0.36481953,6555 -162651,CS(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O,0,0.17868523,17577 -162657,COCCOCCn1c(CCCO)nc2ccccc21,0,0.15588643,19321 -162660,CC1C(=O)CC(c2ccco2)N2C(=O)C3C(C(=O)O)C4C=CC3(O4)C12,0,0.325968,8141 -162667,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.41609135,4962 -162674,COCCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.24083592,12891 -162681,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.5449734,2365 -162720,O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.4472235,4168 -162721,COc1ccc(C2=NOC(C)(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.30676025,8984 -162725,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.253067,12072 -162752,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC4CCCCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.15097988,19724 -162766,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.15728506,19225 -162768,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.15291728,19580 -162794,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1,0,0.22945674,13710 -162815,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.20140882,15796 -162817,COC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1,0,0.29231983,9721 -162824,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC,0,0.27516362,10700 -162833,CC[C@@H](C)CN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.1213053,21696 -162847,CCN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C,0,0.15015078,19794 -162852,CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.15496522,19394 -162856,CCCCN1C(N)=NC[C@@H]1C(C)O,0,0.13882393,20586 -162859,CC(C)(C)CN1C(=O)C(=O)NC[C@@H]1CCCCN,0,0.14158756,20386 -162868,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2)=NO1,0,0.28285855,10274 -162871,COc1ccc(C2=NOC(C)(c3nnc(-c4ccc(Cl)cc4)o3)C2)cc1,0,0.33381698,7807 -162882,CC1(c2nnc(Cc3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.27995047,10430 -162913,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0,0.6978066,790 -162914,Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.3868816,5860 -162928,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0,0.31861368,8459 -162932,CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21,0,0.3604408,6710 -162933,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0,0.5705193,2033 -162935,C#CCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.23045105,13628 -162945,COCCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.22205065,14252 -162947,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.098462425,22841 -162948,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc2ccccc2c1,0,0.14051042,20482 -162965,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc(Cl)c1Cl,0,0.13668266,20742 -162966,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.10704332,22468 -162968,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.08976854,23190 -162970,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1,0,0.080384746,23486 -162983,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1CCCCCC(=O)O,0,0.091546565,23111 -162989,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc2ccccc2c1,0,0.34711024,7265 -162990,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.33298776,7847 -162992,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1,0,0.084534705,23367 -163012,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC1CC1,0,0.21430752,14819 -163014,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C,0,0.22940062,13714 -163015,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC=C,0,0.24375951,12697 -163022,CC(C)(C)OC(=O)CC1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1,0,0.33655822,7697 -163055,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)CC1C,0,0.28902218,9884 -163061,CCC(C)NC(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1,0,0.1757352,17818 -163064,O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.18189965,17361 -163066,O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.17052147,18214 -163085,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.20930746,15181 -163088,Cc1ccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c(C)c1,0,0.19016248,16688 -163101,CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccco3)c(=O)c2c1,0,0.30422857,9125 -163125,CCCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.37956536,6084 -163136,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.21857737,14493 -163139,COc1ccc2nc(-c3ccccc3)nc(C3CCCCC3)c2c1,0,0.46634343,3759 -163150,CC(C)C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.11850957,21851 -163159,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(C)cc4)C(=O)N23)cc1,0,0.16739555,18482 -163171,O=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.32136413,8352 -163180,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.244245,12677 -163223,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.2826262,10286 -163235,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.46861976,3715 -163242,Clc1ccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)cc1,0,0.5416943,2405 -163256,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.15418641,19462 -163261,CC(C)C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.12695977,21328 -163269,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.044343963,23964 -163278,COCOc1ccc(/C=C/C(=O)c2c(OCOC)cc(OCOC)c(CC=C(C)C)c2O)cc1OCOC,0,0.52828056,2616 -163279,CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,0,0.2916645,9753 -163289,C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.3965434,5566 -163292,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.51227015,2910 -163296,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,0,0.54369533,2379 -163334,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,0,0.71086174,700 -163372,Oc1ccc(C[C@@H]2CNCCN2CCc2cccc(F)c2)cc1,0,0.2735274,10797 -163387,c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,0,0.34809583,7215 -163396,Oc1ccc(C[C@@H]2CNCCN2CCC23CC4CC(CC(C4)C2)C3)cc1,0,0.24656336,12508 -163410,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.21156737,15031 -163422,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCNCC1,0,0.33435374,7787 -163424,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1,0,0.28045937,10391 -163429,O=C(NCc1cccc(Br)c1)C1CC2Cn3c(nc4ccccc43)C2N1c1ccccc1,0,0.26854804,11117 -163436,CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC,0,0.31070104,8792 -163438,O=C(NCc1cccc(Br)c1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.3483617,7200 -163452,COc1ncccc1-c1nnn(-c2ccccc2Br)n1,0,0.4543477,4005 -163465,COc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cc1OC,0,0.4206254,4819 -163467,COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1OC,0,0.6035806,1637 -163471,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.3446053,7364 -163495,COC(=O)c1c(C)cc(O)cc1O,0,0.34379682,7404 -163517,CCCCN1CCNC[C@H]1Cc1ccc(O)cc1,0,0.1912804,16600 -163518,CCC(C)[C@H]1CNCCN1CCc1cccc(F)c1,0,0.20591742,15434 -163547,CN(C)C(CNC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1,0,0.22673135,13910 -163557,COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1OCc1c(C)noc1C,0,0.271092,10947 -163577,c1ccc2c(c1)[nH]c1ccccc12,0,0.45352948,4031 -163590,O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,1,0.56747806,2066 -163593,O=C1O[C@@H]([C@H](O)CO)C(O)=C1O,0,0.19015042,16691 -163594,O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,0,0.30506495,9076 -163624,CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCc3ccccc3)CCCO2)cc1,0,0.27338663,10808 -163709,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,0,0.08391669,23381 -163719,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4cc(OC)c(OC)c(OC)c4)nc3oc2c1,0,0.47647277,3556 -163743,CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1,0,0.59663254,1722 -163745,O=C(NCc1ccccn1)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.16724879,18494 -163779,O=C(NCCCN1CCOCC1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.15782195,19182 -163785,CC1=CC(c2ccc(Cl)cc2)n2ncnc2N1,0,0.48843414,3350 -163798,CCN(CC)c1nc(N)c2c(N)nc(OC)cc2c1C#N,0,0.5858345,1857 -163802,CC(=O)NCCc1nc(-c2ccc(Cl)cc2)no1,0,0.081993766,23440 -163820,CC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.18871678,16796 -163836,O=C(Nc1cccc2c1CCCC2)c1ccc(F)cc1,0,0.29213402,9732 -163851,CCOc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1,0,0.7698207,400 -163884,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1=O,0,0.41495934,4990 -163894,COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09247156,23077 -163899,COc1cc(C(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc(OC)c1OC,0,0.25757337,11790 -163902,OC(COc1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1,0,0.19638343,16189 -163914,Clc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1,0,0.20255195,15707 -163921,O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)cc1,0,0.3151442,8592 -163935,NNC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2615086,11541 -163942,COc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.93082273,36 -163943,COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.1658759,18579 -163953,Cn1nccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.2923233,9720 -163955,Cc1nn(C)cc1C(=O)c1ccccc1,0,0.16967647,18275 -163971,CCCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.3565271,6866 -163981,CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1,0,0.18659058,16964 -164010,CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O,1,0.68077224,925 -164011,CCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.30021566,9320 -164024,O=C(CN1CCOCC1)Nc1cccc(C(F)(F)F)c1,0,0.10758729,22437 -164035,O=S(=O)(Nc1ccccc1Cl)c1ccc(-c2ccccn2)s1,0,0.5192387,2793 -164040,CC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.26044676,11604 -164042,N#CCc1ccc(OC(=O)c2cccnc2Cl)cc1,0,0.24315102,12725 -164047,COC(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)c1C(=O)OC,0,0.43835947,4385 -164062,O=S(=O)(NC(=S)c1ccccc1)c1ccccc1,0,0.3656681,6528 -164082,O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O,0,0.60362744,1635 -164093,CN(C)c1ccsc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.28280762,10276 -164096,COc1ccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1,0,0.586111,1853 -164098,Cc1cccc(C)c1NC(=O)C1CC2CCC1C2,0,0.19651523,16179 -164100,COc1ccc(C(=O)Nc2cccc(C(=O)Nc3cc(C)ccn3)c2)cc1,0,0.43231958,4531 -164105,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(Br)cc(Br)cc32)ccc1O,0,0.7530038,483 -164110,COc1ccc(CCNC(=O)c2ccnc(C(C)(C)C)c2)cc1OC,0,0.27458844,10732 -164115,COc1ccc(CCCC(=O)NCCc2ccccc2)cc1,0,0.1440816,20225 -164117,COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc(OC)c1OC,1,0.5193302,2789 -164138,CNC(=S)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.79279315,317 -164148,CC(C)c1cccc(C(C)C)c1OCCCCCN1CCOCC1,0,0.2034319,15642 -164180,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1,0,0.41919905,4872 -164181,Brc1ccccc1OCCN1CCCC1,0,0.25746074,11800 -164187,Cc1ccc(CNC(=O)C2CCCC2)cc1,0,0.20206685,15746 -164233,O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.30793118,8929 -164295,Cc1ccc(N(Cc2ccccc2O)C(=O)c2ccccc2F)cc1,0,0.45630375,3965 -164296,Cc1nnc(SCC(=O)N2CCCC2)n1-c1ccc(F)cc1,0,0.06929247,23727 -164301,CC(C)=CC1C(C(=O)NCCc2ccccc2)C1(C)C,0,0.30682907,8981 -164315,COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.46507654,3780 -164322,CN(C(=O)c1ccccc1)c1nccnc1C#N,0,0.304774,9092 -164324,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.5725924,2010 -164331,CC(C)(C)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1,0,0.37680766,6178 -164346,Cc1cccc(OCC(=O)Nc2ccncc2)c1,0,0.21384838,14867 -164380,CC(C)C(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.12311608,21599 -164387,Nc1nnnn1/N=C/c1cc(Br)ccc1O,0,0.41052532,5120 -164391,Cc1ccc(CNC(=O)c2ccc(C)s2)cc1,0,0.27918276,10469 -164412,O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCBr,0,0.24922694,12317 -164415,COc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.5239381,2701 -164416,COc1cccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)c1,0,0.553839,2227 -164418,CC1=C(C(=O)OCCOC(C)C)C(c2cccc3ccccc23)NC(=O)N1,0,0.28786662,9964 -164430,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.20169224,15772 -164438,O=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1Cl,0,0.6543116,1129 -164445,Cc1ccccc1S(=O)(=O)Oc1cccc2c(O)cccc12,0,0.5625734,2120 -164459,O=S(=O)(NCCCc1ccccc1)c1ccc(Br)cc1,0,0.29856613,9400 -164480,Cn1c2c(c(=O)c3ccccc31)CCCC2,0,0.41852495,4885 -164505,O=c1oc2ccccc2n1Cc1cccc(C(F)(F)F)c1,0,0.32770464,8070 -164513,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.23771763,13088 -164517,O=C(Nc1c(F)cccc1F)C(c1ccccc1)c1ccccc1,0,0.1914097,16587 -164541,Cc1ccc(C(=O)Nc2cccc3ccccc23)o1,1,0.44252238,4286 -164547,O=C(Nc1ccc(F)c(Cl)c1)C1CC2CCC1C2,0,0.2626857,11469 -164555,COc1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.33341008,7824 -164557,CC(=O)Nc1ccc(NC(=O)CCCc2ccccc2)cc1,0,0.1805607,17447 -164569,Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1,0,0.31343278,8670 -164570,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,0,0.18331133,17233 -164577,CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.44802067,4147 -164580,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.20152327,15787 -164584,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.08987993,23187 -164596,COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.36647266,6490 -164599,COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC,0,0.5585969,2163 -164600,Cc1ccc(OCCCCCN2CCOCC2)c(Cl)c1,0,0.19444445,16330 -164620,COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1F,0,0.36935073,6413 -164641,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1,0,0.39090022,5741 -164644,COc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.15795884,19164 -164655,CCCn1nnnc1NCc1ccc(N(CC)CC)cc1,0,0.23932914,12977 -164656,CC(=O)c1c(O)cc(=O)oc1-c1ccc(C)cc1,0,0.37846166,6130 -164663,CCOc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1,0,0.6349213,1321 -164676,O=C(Nc1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12,0,0.68131745,920 -164713,COc1ccccc1NC(=S)NC(=O)Cc1ccccc1,0,0.32868823,8027 -164742,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.3039356,9139 -164749,CC(C)c1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1,0,0.52138895,2752 -164754,COc1ccc(OC(=O)COc2ccccc2C)cc1,0,0.24805121,12396 -164771,O=C(Cc1ccc(Cl)cc1)NCCc1ccc(F)cc1,0,0.30357882,9157 -164782,Cc1ccc(CNCCc2ccccc2F)s1,0,0.3284382,8039 -164786,COc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.2527642,12090 -164795,CC1(C)CC(=O)C(C(c2cc([N+](=O)[O-])ccc2Cl)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,1,0.47165835,3665 -164819,Cn1c(C(=O)NN)cc2cc(OCc3ccccc3)ccc21,0,0.26897377,11094 -164820,Cc1c(C(=O)Nc2ccccc2F)cnn1-c1ccccc1,0,0.3625918,6637 -164835,Clc1ccc2c(c1)Nc1ccccc1CC2,0,0.5756301,1973 -164844,O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3C(O)C21,0,0.34226602,7472 -164849,C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC,0,0.2684143,11126 -164852,C[C@H](NCc1c[nH]c2ccccc12)c1ccccc1,0,0.40653494,5236 -164856,CCc1cccc(CC)c1C(OC(C)=O)c1cccnc1,0,0.26717582,11196 -164864,O=C(O)c1ccccc1N(c1ccccc1)c1ccccc1,0,0.2891286,9878 -164865,COc1ccccc1NC(=O)C1CCOC1=O,0,0.20991291,15147 -164886,O=C(NCc1ccccc1F)C12CC3CC(CC(C3)C1)C2,0,0.16785148,18437 -164890,COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1,0,0.1629139,18806 -164904,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br,0,0.43984336,4355 -164919,Nc1c(Cl)cnn(-c2ccccc2)c1=O,0,0.36154497,6668 -164927,Cc1cc(N)ccc1-n1nc2ccccc2n1,0,0.681935,915 -164940,CCC/C(=N\NC(=O)C1CC1)c1ccccc1,0,0.31050888,8801 -164943,CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1,0,0.1625974,18825 -164951,Cc1cccc(C(=O)NC(=S)NC(C)c2ccccc2)c1,0,0.375086,6247 -164959,CC(C)C(NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)C(C)C,0,0.19393116,16371 -164992,O=C(O)Cc1ccc2ccc3ccccc3c2c1,0,0.37122515,6357 -164993,O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1,0,0.13024043,21132 -164997,Cc1cc2[nH]c3ccccc3c2cn1,0,0.5105233,2936 -165001,O=C(Nc1cc(Cl)ncn1)c1ccccc1,0,0.2778958,10545 -165002,NN=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.4566366,3956 -165031,CC1=N/C(=C\c2ccccc2Cl)C(=O)O1,0,0.6017011,1659 -165039,N#CCc1cccnc1Sc1ccc(Cl)cc1,0,0.32324034,8263 -165041,Cc1cccc(Nc2nc(Cl)ncc2F)c1C,0,0.43615586,4437 -165049,Cc1ccc(CNC(=O)c2cccnc2)cc1,0,0.19942835,15941 -165060,O=C(NN1CCOCC1)c1ccc(Br)cc1,0,0.24178922,12818 -165065,CCC(Sc1ncccc1Nc1ccccn1)C(=O)O,0,0.29448995,9605 -165072,Clc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1,0,0.2930636,9683 -165106,CCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1,0,0.30719495,8963 -165116,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C,0,0.13292533,20963 -165119,Cc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C)c1,0,0.44230673,4294 -165123,Cc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,0,0.17102523,18178 -165131,Clc1ccc2scc(CN3CCCC3)c2c1,0,0.310122,8821 -165134,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.3440194,7394 -165138,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1,0,0.29300776,9685 -165139,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)cc2)s1,0,0.29125437,9778 -165149,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCCCCC1,0,0.16202813,18868 -165167,CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)(=O)c1ccccc1-2,0,0.35296437,7014 -165185,CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1Cl,0,0.2564767,11853 -165224,O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16609754,18560 -165235,O=C(Nc1ccccc1F)c1cc(-c2ccco2)nc2ccccc12,0,0.65416837,1133 -165247,COc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3cc(Br)ccc3n2)c1,0,0.56784284,2060 -165254,Cc1oc2ccc(O)cc2c1C(=O)c1ccc(F)cc1,0,0.64154136,1258 -165266,CCCCc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.35116792,7076 -165277,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(N(C)C)cc2)n1,0,0.8400328,173 -165279,Cc1cc(C)cc(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.6779432,947 -165282,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,0,0.23838955,13049 -165288,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,0,0.23673534,13152 -165309,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,0,0.374475,6260 -165314,CCc1ccc2cccc3c2c1N=CN3C,0,0.39206907,5685 -165315,COc1ccccc1CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.18260488,17301 -165329,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,0,0.6871455,874 -165347,O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccccc1,0,0.40421587,5300 -165356,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(Br)c1,0,0.22118628,14305 -165358,O=C(O)CC1(CC(=O)Nc2ccccc2Br)CCCC1,0,0.12355212,21562 -165367,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(Cl)c1Cl,0,0.18106034,17413 -165370,O=C(O)C(Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.41227508,5058 -165390,O=S(=O)(O)c1cccnc1SCc1ccccc1,0,0.24172439,12822 -165391,Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O,1,0.6670055,1025 -165394,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1OC,0,0.17141801,18136 -165399,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.15669648,19262 -165410,Oc1c(N=Nc2ccc(F)cc2)ccc2ccccc12,0,0.69796896,789 -165411,C=C(c1ccccc1C)[n+]1ccccc1,0,0.3154058,8584 -165427,COc1cccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)c1,0,0.5832105,1889 -165444,CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1F,0,0.1899982,16704 -165449,Cc1c(/C=C2\NC(=O)NC2=O)c2ccccc2n1C,0,0.6027181,1650 -165454,CCCCOc1ccc(N=Cc2ccc[nH]2)cc1,0,0.47778398,3534 -165466,COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(C)cc(C)n1,0,0.5473159,2326 -165475,Cc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6429638,1244 -165486,COC(=O)c1ccc(SCc2ccccc2)nc1,0,0.22782575,13824 -165518,COc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OC)c1OC,0,0.8853529,89 -165520,CC(C)c1ccccc1OCCCCCN1CCOCC1,0,0.21489036,14772 -165549,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1[N+](=O)[O-],0,0.39382195,5635 -165554,O=C(Nc1ccc(Cl)cc1F)c1cccc2ccccc12,0,0.56312513,2114 -165574,Cc1cc(C)cc(OCCCCn2cncn2)c1,0,0.1715536,18123 -165578,Cc1cnc(NCCc2ccccc2)s1,0,0.34501988,7352 -165586,CN(C)c1nc(Nc2ccc(F)cc2)nc(Oc2ccc(F)cc2)n1,0,0.5916828,1776 -165595,COc1ccc(C(=O)NCCCN2CCOCC2)cc1Br,0,0.23009484,13661 -165602,O=C(/C=C/c1ccc(Br)cc1)NCCCn1ccnc1,0,0.3142043,8637 -165623,CCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.30212182,9227 -165655,Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)no2)c1,0,0.60047346,1675 -165660,Clc1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.31422162,8636 -165670,Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1,0,0.06037879,23851 -165671,CCCC(CCC)c1nnc(NC(=O)c2ccco2)s1,0,0.1978282,16080 -165678,Clc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1,0,0.25377214,12034 -165680,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2689288,11095 -165697,COc1ccc(NC(=O)c2cc3ccccc3o2)cn1,0,0.36807263,6448 -165699,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1Br,0,0.3960634,5573 -165711,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2)cc1,0,0.25523344,11934 -165715,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1)CC2,0,0.42548838,4691 -165719,CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1,0,0.30291006,9196 -165722,N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCC1,0,0.3258645,8145 -165724,Cc1cc(=O)[nH]c(Nc2cccc(Br)c2)n1,0,0.40719193,5218 -165726,CN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CCCCC1,0,0.16691215,18512 -165763,CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.16051352,18969 -165772,Clc1ccc(Cl)c(-c2nc(-c3ccncc3)no2)c1,0,0.1883139,16835 -165773,Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1,0,0.2424002,12773 -165780,OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24735157,12445 -165789,Cc1cnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.37174657,6337 -165802,Cn1c(=O)c2c(nc(Oc3ccccc3N)n2C)n(C)c1=O,0,0.1765561,17753 -165810,CC(C)Cn1c(CN2CCN(C)C(CCO)C2)nc2ccccc21,0,0.2564521,11856 -165814,O=C(Nc1cccc2ncccc12)c1ccccc1[N+](=O)[O-],0,0.6018286,1658 -165829,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC,0,0.40009502,5445 -165836,CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)ccc3O)cc2C1=O,0,0.35412553,6966 -165837,CCCNC(=O)c1ccc(COc2ccc(C)cc2)o1,0,0.27842942,10510 -165853,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.44054353,4343 -165867,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.16174828,18891 -165871,COc1ccc(OC)c(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.22794026,13813 -165886,O=S(=O)(NCCN1CCOCC1)c1cc(Cl)c(Cl)cc1Cl,0,0.27618968,10646 -165915,CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14716169,20002 -165916,O=C(Nc1ccccn1)c1ccc(Br)s1,0,0.3188569,8447 -165920,CCOc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1OCC,0,0.20354395,15632 -165927,COc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1C,0,0.5455738,2358 -165940,CCN1C(=O)N(CC)c2cccc3cccc1c23,0,0.40348718,5338 -165944,Cc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1,0,0.44257468,4281 -165965,COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC,0,0.4420381,4300 -165994,COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC,0,0.6973028,795 -166010,COc1ccccc1CN1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.23902039,12996 -166017,O=[N+]([O-])c1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.41631523,4955 -166042,CCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.240627,12903 -166049,CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.43927082,4365 -166050,O=C(OCc1ccc(F)cc1)c1cc2ccccc2cc1O,0,0.49729285,3178 -166065,CCOc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.5279165,2627 -166067,Cc1ccc(OCCNC(=O)c2cccc(C)c2)cc1,0,0.34861812,7187 -166078,CN(C)C(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.24212666,12793 -166083,COC(=O)c1cccc(NC(=S)N2CCN(C)CC2)c1,0,0.11757894,21907 -166087,COc1ccc(C(=O)C2CCCN(Cc3ccc(NC(C)=O)cc3)C2)cc1OC,0,0.25088125,12204 -166089,Cc1cnc(NC(=O)CCc2ccccc2)s1,1,0.32340518,8256 -166098,Cc1cccc(NC(=O)C2CC2c2ccccc2)c1C,0,0.27786604,10547 -166116,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(Br)cc2)=NO1,0,0.54017246,2426 -166119,Brc1cccc(OCCCCn2cncn2)c1,0,0.187241,16908 -166121,Cc1cc(Cl)cc(Cl)c1OCCN1CCCC1,0,0.3604881,6706 -166122,CC1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.2211352,14313 -166140,COCC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.2506302,12229 -166158,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.18080388,17431 -166166,CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1,0,0.21709111,14598 -166167,CCOC(=O)C1(Cc2ccccc2C)CCCN(S(C)(=O)=O)C1,0,0.16900644,18338 -166171,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCSC)C1,0,0.19530366,16272 -166174,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)ccc2OC)CC1,0,0.26902395,11090 -166180,CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1,0,0.18288971,17275 -166182,C=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.2171789,14592 -166184,Cc1cccc(CCNC(=O)c2oc3c(C)c(C)ccc3c2C)n1,0,0.56415,2102 -166186,CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1,0,0.20127858,15806 -166187,COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.2234192,14163 -166196,COCCCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.48889732,3345 -166239,COc1cccc(CC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1,0,0.29816365,9422 -166247,Cc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,0,0.17574728,17816 -166254,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1Cl,0,0.26572707,11280 -166257,COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)c(F)c1,0,0.4018485,5384 -166276,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(CSC)o1)CC2,0,0.23545463,13245 -166294,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.2745736,10733 -166301,CN1CCN(Cc2cn(C)c3ccccc23)CC1CCO,0,0.2669619,11208 -166302,Oc1ccc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1,0,0.3179027,8486 -166307,OCC1(Cc2ccc(F)cc2)CCCN(Cc2ccc(F)cc2Cl)C1,0,0.33301568,7844 -166323,C=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.27991536,10434 -166337,COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.2179602,14536 -166362,O=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12,0,0.48588943,3397 -166369,O=C(NC(Cc1ccccc1)C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.15408358,19470 -166376,COc1ccc(CCN(C)C2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC,0,0.1812329,17403 -166386,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.13122089,21076 -166390,COc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1C,0,0.16415256,18718 -166396,COc1ccc(F)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.2454088,12589 -166419,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1,0,0.15404634,19475 -166445,C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,0,0.2732733,10815 -166455,COc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.2224311,14225 -166460,COCc1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)ccc1OC,0,0.27324945,10818 -166462,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.25936013,11675 -166463,COc1cc(CN2CCN(CC#Cc3ccccc3)CC2CCO)cc(OC)c1,0,0.27063105,10977 -166466,COC(=O)CCC(=O)N1CCCC(N2CCN(c3ccc(OC)cc3)CC2)C1,0,0.13124508,21074 -166473,CCN(Cc1ccc(NC(C)=O)cc1)CC1CCCN(CCc2cccc(F)c2)C1,0,0.21209833,15000 -166474,CCCc1ccc2oc(C(=O)N3CCCC3)c(C)c2c1,0,0.23452358,13326 -166481,COC(=O)CCCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.102923475,22663 -166482,Cn1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)c2ccccc21,0,0.26137722,11548 -166502,COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1OC,0,0.3479203,7226 -166512,COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)c(F)c1,0,0.3903307,5755 -166527,Cc1cc(C)cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.16456397,18675 -166544,Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.4816237,3461 -166548,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(F)cc1,0,0.12675753,21346 -166564,COc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c(O)c1,0,0.3317754,7892 -166567,CSCCC(=O)NC1CCCN(CCc2ccccc2)C1,0,0.17650674,17758 -166569,COc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1,0,0.3301503,7955 -166593,COc1ccc(NC(=O)CN2CCCC2)cc1,0,0.159834,19024 -166604,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccco1,0,0.18079203,17432 -166615,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1c(F)cccc1F,0,0.17252252,18041 -166617,COC(c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(Cl)cc2)o1,0,0.0857331,23329 -166620,C/C=C(\C)CN1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.28352416,10227 -166640,CC(C)CCN1CCN(Cc2coc3ccccc3c2=O)CC1CCO,0,0.19114153,16609 -166645,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1c(F)ccc(F)c1F,0,0.21319024,14908 -166656,CCOc1cccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)c1O,0,0.41158646,5086 -166668,CCNC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.1818972,17362 -166669,COc1ccc(N2CCN(C3CCCN(C(=O)CSC)C3)CC2)cc1,0,0.15924081,19060 -166699,COc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)c(OC)c1OC,0,0.37159386,6346 -166725,OCCOc1ccc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1,0,0.28442106,10184 -166745,COc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1C,0,0.36289066,6623 -166749,CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccccc1,0,0.14446601,20193 -166750,CC#CC(=O)N1CCCC(Cc2cccc(OC)c2)(C(=O)OCC)C1,0,0.2282072,13787 -166765,O=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1,0,0.36858732,6438 -166775,Cc1ccc(OCCCC(=O)NC2CCCCC2)cc1,0,0.2847047,10153 -166788,O=C(Cc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.19348866,16409 -166790,O=C(CSc1ccccc1)NCCc1ccc(F)cc1,0,0.13362451,20929 -166791,Cc1ccc(N(C)C2=NC(=O)CS2)cc1Cl,0,0.14709255,20004 -166798,CCOC(=O)CCNC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.14341798,20278 -166799,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.13267495,20985 -166808,Cc1c(C(=O)N(CCO)Cc2ccccc2)oc2c(F)cccc12,0,0.383706,5952 -166811,Cc1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.21897328,14470 -166832,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1OC,0,0.2272392,13876 -166834,COc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1,0,0.82493967,217 -166845,COCCNC(=O)CCC1CCN(C/C=C/c2ccccc2OC)CC1,0,0.19309552,16442 -166858,CCN1CCC(N(C)C2CCCCC2)CC1,0,0.268026,11148 -166865,Cc1cc(N2CCN(C(=O)c3cccs3)CC2)c(F)cc1[N+](=O)[O-],0,0.4104169,5126 -166876,O=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.21439648,14810 -166885,Cc1ccc(OCCn2ccnc2)c(C)c1,0,0.2181291,14521 -166889,CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1,0,0.2648962,11336 -166890,COC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.3049847,9079 -166900,c1ccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.28529778,10111 -166906,O=C(O)CN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.22302483,14192 -166914,CCCN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1,0,0.33403182,7798 -166921,CCCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.55238104,2252 -166934,CCOC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13673714,20738 -166937,Cc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.2996742,9352 -166959,CN(CC(=O)Nc1ccc(Br)cc1)Cc1ccccc1,0,0.2680971,11142 -166960,O=C(NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1,0,0.56724054,2070 -166965,CCCCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1,0,0.31682643,8533 -166968,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O,0,0.30202076,9231 -167028,C=CCc1ccccc1OCCn1nnc2ccccc21,0,0.28845719,9922 -167035,Cc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)cc1,1,0.7513401,488 -167045,Cc1ccc(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)cc1,0,0.33224055,7874 -167060,C/C(=N\NC(=O)Cc1ccccc1)c1ccc(Br)s1,0,0.36284226,6626 -167082,O=C(O)c1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1,0,0.20057811,15866 -167087,COc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1C,0,0.31932527,8424 -167092,Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1,0,0.13190475,21033 -167095,O=C(Nc1ccccc1)C1C(c2ccccc2)C1(Cl)Cl,0,0.40644276,5238 -167107,Cc1cccc(NC(=O)C2C3CCCCC32)c1,0,0.18956152,16733 -167120,COc1ccc(CCC(C)N2CCc3ccccc3C2)cc1,0,0.3402538,7551 -167137,CCOC(=O)N1CCC(Nc2ccc(C)cc2)CC1,0,0.20074585,15846 -167169,COc1cccc(N2CCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)CC2)c1,0,0.17815095,17631 -167176,Cc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.20585945,15438 -167186,Cc1ccc(C(C)NC(=O)Cc2cccs2)c(C)c1,0,0.17438634,17915 -167193,COc1ccc(NN=Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.45681152,3948 -167207,O=C(CC1CCCCC1)NCc1ccccc1,0,0.2241095,14109 -167218,COc1ccc(N(C(C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1,0,0.27301508,10833 -167221,Cc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1,0,0.41594782,4966 -167223,Cc1ccccc1CSCC(=O)Nc1ccccc1F,0,0.1473653,19990 -167235,COc1ccc(C)cc1NC(=O)CSCc1ccccc1C,0,0.171605,18119 -167243,O=C(Nc1cccc2ncccc12)c1ccccc1F,0,0.50702167,3001 -167262,COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.2614599,11544 -167269,Cc1nc(SCc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.2620039,11512 -167274,CCCOc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.7983586,291 -167322,CCOC(=O)C1CCCN(Cc2ccc(OC)c(OCc3ccccc3)c2)C1,0,0.2652735,11310 -167323,C=CCOc1ccccc1CN1CCCCCC1,0,0.26488543,11337 -167341,O=C(Nc1ccccc1C(F)(F)F)C1CCCC1,0,0.23366721,13405 -167358,O=C(Nc1cccc(Cl)c1)OCCOc1ccccc1,0,0.26749787,11180 -167365,Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1,0,0.22639063,13935 -167366,CCOc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1,1,0.15893534,19087 -167412,COc1ccc(CN2CCSCC2)c(C)c1C,0,0.2548562,11954 -167425,O=S(=O)(c1ccc(Cl)cc1)N1CCN2CCCC2C1,0,0.21429157,14820 -167436,O=C(CN1CCCC1)Nc1c(Cl)cccc1Cl,0,0.1750425,17877 -167440,COc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.4087296,5175 -167444,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1nc2ccccc2s1,0,0.28801072,9953 -167453,Cc1cc(C)cc(OCCCn2ccnc2)c1,0,0.24934743,12307 -167457,CCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.37941575,6095 -167463,CCOc1cc(CN2CCc3c([nH]c4ccccc34)C2)ccc1OC,0,0.5677061,2063 -167465,c1ccc(OCCCCN2CCCCC2)cc1,0,0.21169397,15020 -167467,Cc1cccc(OCCCCCN2CCOCC2)c1,0,0.22422867,14100 -167468,Cc1ccccc1NC(=O)CC(=O)c1ccccc1,0,0.17663085,17745 -167478,Clc1cccc(OCCCn2ccnc2)c1,0,0.31294733,8691 -167480,Clc1ccccc1OCCCCN1CCCCC1,0,0.19574578,16238 -167495,Cc1cccc(OCCCCCN2CCOCC2)c1C,0,0.20108645,15817 -167497,Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.15761031,19196 -167502,Cc1ccc(C)c(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)c1,0,0.17266184,18032 -167534,Cc1cc(Br)ccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.14120023,20423 -167546,Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1,0,0.14117084,20426 -167555,COC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC,0,0.39196956,5691 -167558,COC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.19652392,16178 -167567,CCOc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.4125036,5054 -167575,COc1ccc(NC(=O)NCCN2CCN(c3cc(OC)ccc3OC)CC2)cc1,0,0.30178547,9245 -167580,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1,0,0.26369858,11409 -167583,Cc1cccc(CC(=O)NCCN2CCCCC2)c1,0,0.16682887,18517 -167595,COc1ccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.14753313,19979 -167600,COc1ccc(CC(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1,0,0.30694175,8975 -167610,O=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NCc1ccccc1,0,0.26884556,11105 -167623,CCOc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc2C1,0,0.22695163,13894 -167631,CN(C)c1ccc(/C=N\Nc2ccccn2)cc1,0,0.606757,1603 -167644,COc1ccccc1OCCCCN1CCCCC1,0,0.18084471,17427 -167657,CCOc1cc(CN2CCN(c3ncccn3)CC2)ccc1OC,0,0.3224953,8301 -167661,COc1cc(C)c(CN2CCSCC2)cc1C,0,0.29363546,9653 -167662,CCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0,0.34618768,7309 -167690,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1,0,0.27749726,10568 -167696,CC12CC3CC(C)(C1)CC(C(=O)NCc1cccnc1)(C3)C2,0,0.1793027,17527 -167697,Cc1cccc(CC(=O)Nc2ccon2)c1,0,0.25129536,12177 -167703,O=C(NCCN1CCCCC1)Nc1cccc(F)c1,0,0.17725085,17706 -167720,CCc1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.31266552,8706 -167724,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.27284515,10841 -167727,Cc1ccccc1CC(=O)Nc1cccnc1,0,0.2091705,15190 -167758,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccc2)CC1,0,0.21752594,14556 -167796,CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.21530192,14740 -167815,Cc1ccc(CC(=O)NCC2CCCCC2)cc1,0,0.22788858,13820 -167826,Cc1ccccc1CC(=O)Nc1ccon1,0,0.23778652,13085 -167835,COc1cccc(CN2CCN(C(=O)Cc3ccccc3OC)CC2)c1,0,0.22641027,13933 -167854,COc1cccc(C(=O)Nc2cccc3cccnc23)c1OC,0,0.7306032,589 -167867,Nc1c(-c2ccccc2)nnn1Cc1ccccc1,0,0.35949633,6747 -167878,O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccn1,0,0.30724815,8960 -167900,COc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1,0,0.61253726,1536 -167905,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1nncs1,0,0.8035632,274 -167911,COc1cc(OC)c(C(=O)Nc2cccc3ccccc23)cc1OC,0,0.69108254,842 -167927,Cn1c(=O)[nH]c(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1=O,0,0.2956731,9541 -167938,COc1ccc(F)cc1S(=O)(=O)Nc1ccncc1,0,0.32907882,8009 -167946,Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.3569318,6846 -167961,CCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,0,0.36272094,6633 -167963,CSc1nnc(NC(=O)c2ccco2)s1,0,0.22169906,14272 -168020,Cc1ccc(OCC(=O)NNC(=O)Nc2ccc(Cl)cc2)c(Br)c1,0,0.29669514,9485 -168045,CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1,0,0.6713591,984 -168050,CCc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,0,0.45884812,3916 -168056,COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC,0,0.5868557,1840 -168070,Fc1ccc(OCc2nn[nH]n2)c(F)c1,0,0.21574694,14704 -168073,CN(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.18243684,17311 -168089,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1,0,0.21258634,14957 -168092,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)c1NS(C)(=O)=O,0,0.423661,4740 -168094,CCn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.0746947,23614 -168101,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(OC)c1,0,0.29236463,9716 -168105,COc1ccccc1C(=O)NCCOc1ccc(C)c(C)c1,0,0.30442655,9114 -168114,O=C(NCC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.22515033,14024 -168117,COc1ccc(CNC2CCCc3ccccc32)c(OC)c1,0,0.3502735,7118 -168127,CC1Cc2ccccc2N1C(=O)c1ccc(Br)o1,0,0.25759065,11789 -168128,CCC(C)Sc1nnc(NC(=O)c2ccco2)s1,0,0.28135267,10342 -168130,COc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.52415097,2695 -168144,COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(F)c1,0,0.12661609,21354 -168148,CNc1oc(/C=C/c2cccc(OC)c2)nc1C#N,1,0.84445506,161 -168158,Cc1nc(SCc2ccc(C#N)cc2)n[nH]1,0,0.31062832,8795 -168177,Cc1ccc(C)c(NC(=O)NCCN2CCCCC2)c1,0,0.20558946,15464 -168192,CC1=NN(C(C#N)c2ccccc2C)C(c2ccccc2)C1,0,0.46354264,3818 -168211,CCOc1cccc(C(=O)N2CCCN(C)CC2)c1,0,0.16350329,18761 -168236,Cc1cccc(CC(=O)NCC2CCCCC2)c1,0,0.22623965,13948 -168255,COc1cccc(C(C)NC(=O)C2CCCC2)c1,0,0.21412541,14840 -168257,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1,0,0.19577901,16234 -168263,CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.5903967,1791 -168294,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ccccn2)CC1,0,0.14247662,20334 -168310,COCc1cc(=O)[nH]c(N2CCN(c3ccccc3OC)CC2)n1,0,0.27356952,10794 -168345,COc1ccccc1C(=O)Nc1ccc2[nH]ncc2c1,0,0.435221,4459 -168346,CC12CC3CC(C)(C1)CC(C(=O)N1CCCC1)(C3)C2,0,0.18434247,17155 -168351,CCCCNC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1,0,0.088761844,23222 -168357,CCOC(=O)C(C)N1CC(=O)N(c2ccccc2)C1=O,0,0.14742257,19986 -168359,O=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1,0,0.15684795,19250 -168367,COc1cccc(CC2(CO)CCN(S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1,0,0.23373747,13397 -168371,CCOC(=O)CCNC(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.14859115,19901 -168377,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19715714,16136 -168403,COc1ccc(CC(C)Nc2cccc(SC)c2)cc1,0,0.35979792,6732 -168408,COc1cccc2cc(C(=O)Oc3ccccc3)c(=O)oc12,0,0.46773717,3735 -168437,COc1cc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc(OC)c1OC,0,0.33933768,7584 -168442,O=C(NCC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.16391583,18735 -168454,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.14014344,20505 -168460,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(Cl)c1,0,0.55260754,2249 -168468,CN(C)S(=O)(=O)NCC1CCCN(Cc2ccc(-c3ccccc3)cc2)C1,0,0.32162198,8342 -168530,Cc1ccccc1CNC(=O)Nc1ccc(Cl)cc1,0,0.22021255,14392 -168541,Cc1cc(C)c(OCCCn2ccnc2)c(C)c1,0,0.25530386,11929 -168543,COc1cc2c(cc1OC)C(c1cccc(Br)c1)NC(=O)C2,0,0.5478126,2320 -168546,COC(=O)CCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1,0,0.1517166,19667 -168550,O=C(CCC(=O)c1ccc(F)cc1)NC1CCCN(Cc2ccccc2F)C1,0,0.06571243,23785 -168552,Cc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1CCO,0,0.40233478,5369 -168555,COc1ccc(Cc2nc3ccc(C(=O)NCCSC)cc3o2)cc1,0,0.40126184,5395 -168563,CCOc1ccc2nc(CN3CCN(Cc4ccccc4OCC)C(CCO)C3)ccc2c1,0,0.28295746,10264 -168564,Fc1ccccc1N1CCN(C2CCCN(Cc3ccccc3C(F)(F)F)C2)CC1,0,0.28963718,9859 -168585,COc1ccc(NC(=O)C#Cc2ccccc2)cc1OC,0,0.3360772,7721 -168586,Cc1nc(NC(=O)CN2CCCCC2)sc1C(=O)N(C)C,0,0.13967,20543 -168592,O=C(CN1CCN(c2cccc(Cl)c2)CC1)NCc1ccccc1,0,0.20372622,15621 -168595,COc1ccc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1,0,0.28316972,10250 -168607,OCC1(Cc2cccc(Cl)c2)CCCN(Cc2ccc(F)c(F)c2)C1,0,0.18119162,17405 -168622,Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1C,0,0.17575274,17815 -168624,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1cccc(Cl)c1,0,0.24624102,12531 -168625,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,0,0.16724469,18495 -168647,O=S(=O)(Nc1ccccc1Cl)c1cccc2nsnc12,0,0.30252564,9213 -168673,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1,0,0.17178516,18104 -168681,COc1ccc(-c2csc(NC(C)c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1,0,0.4805753,3487 -168702,N#Cc1nnn2c1nc(N)c1c(F)cccc12,0,0.26562533,11285 -168738,CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.2531012,12070 -168744,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2)C1,0,0.22309978,14187 -168770,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.123623356,21559 -168786,CCOc1ccccc1CN1C(=O)C2(OCCO2)c2ccccc21,0,0.34562007,7327 -168801,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1,0,0.21280137,14934 -168820,CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.29564634,9544 -168830,Cc1csc(NC(C)c2nc3cc(C(F)(F)F)ccc3n2CCCO)n1,0,0.3729101,6313 -168831,COCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.46921244,3708 -168839,CCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(OC)cc2)CC1,0,0.17531006,17851 -168843,COc1ccc(S(=O)(=O)N2CCCC2)c2ccccc12,0,0.30893883,8873 -168864,CCCCCC(=O)Nc1c2c(nc3ccccc13)CCC2,0,0.40455398,5294 -168868,O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccccc1,0,0.6306784,1367 -168911,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.13998677,20520 -168916,Cc1ccc2[nH]c(C(=O)N3CCCCC3)cc2c1,0,0.27753064,10566 -168926,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-],0,0.28673327,10029 -168942,CC1CN(C(=S)Nc2ccccc2F)CC(C)O1,0,0.123324215,21581 -168965,CC(CCc1ccccc1)NC(=O)CCC(=O)N1CCC(C(=O)O)CC1,0,0.08898485,23213 -168987,S=C(Nc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1,0,0.25588602,11888 -169013,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.06682779,23767 -169022,CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)N1,0,0.24979252,12280 -169029,COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.31095532,8777 -169049,COc1ccc(NC(=S)NCc2ccccc2Cl)c(OC)c1,0,0.19617352,16207 -169052,COc1ccccc1NC(=S)NCc1ccccc1Cl,0,0.2732806,10813 -169066,Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1,0,0.37333575,6299 -169071,CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1N=[N+]=[N-],0,0.2250097,14036 -169089,COc1ccc(NC(=S)NC2CCCC2)c(OC)c1,0,0.20792839,15279 -169118,CSc1nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c(C)c1C(C)=O,0,0.27029824,10997 -169128,CC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.18492325,17099 -169134,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3630134,6615 -169135,CCC(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.12774627,21284 -169160,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F,0,0.34619224,7308 -169167,O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1,0,0.19063061,16650 -169169,O=C(N/N=C/c1ccc(Cl)s1)C(O)c1ccccc1,0,0.46881548,3713 -169175,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1,0,0.4165208,4947 -169184,CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.18941262,16743 -169198,COc1ccc(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)cc1,0,0.59897983,1696 -169199,C#CCN1C(=O)C2(OCCO2)c2ccccc21,0,0.1827659,17286 -169226,Cc1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.23931882,12979 -169239,O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Cl)cn1,0,0.4939968,3244 -169260,COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccccn1,0,0.5756664,1971 -169266,Cc1sc(N)nc1-c1ccc(Oc2ccccc2)cc1,0,0.54894,2302 -169299,CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.20838429,15246 -169301,O=C(NCc1ccc(F)cc1)C(c1ccccc1)c1ccccc1,0,0.2430181,12731 -169311,Cc1ccc(OCC(=O)NC(C)c2ccccc2)cc1C,0,0.21733908,14578 -169315,O=C(NNC(=O)c1ccccc1O)c1ccc(Br)cc1,1,0.60081047,1669 -169317,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Br)cc(Br)cc1Br,0,0.5475283,2324 -169328,CCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O,1,0.9271237,38 -169340,COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1,0,0.5210863,2757 -169348,COCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15884872,19093 -169362,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1[N+](=O)[O-],0,0.505322,3041 -169387,CCCn1c(=O)c(C(=O)NCCc2ccc(OC)cc2)c(O)c2ccccc21,0,0.30804512,8923 -169389,Cc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O,0,0.84537375,158 -169390,CCOc1ccc(/C(C)=N\NC(=O)Cc2ccccc2)cc1,0,0.40950778,5151 -169402,Cc1cc(=O)[nH]c(N/N=C/c2cccc(Br)c2)n1,0,0.60553175,1616 -169408,COc1ccccc1N1CCN(C(=O)CCc2ccccc2)CC1,0,0.20850764,15235 -169410,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccc2ccccc12,0,0.3442083,7388 -169413,Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1,0,0.2500707,12264 -169426,COc1ccc(CCN2C(=O)C(C)=C(C)C2=O)cc1OC,0,0.38108322,6037 -169435,CCN1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.17231017,18065 -169437,O=S(=O)(Cc1ccccc1)Nc1ccccc1Br,0,0.20676842,15369 -169448,Cc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1,0,0.62832135,1389 -169465,CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.23539783,13246 -169486,COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1,0,0.45247892,4051 -169490,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1,0,0.28729185,10006 -169501,Cc1ccc(-c2nnn(CC(=O)N3C(C)CCCC3C)n2)cc1,0,0.078803174,23523 -169509,CCOc1ccc(N2C(=O)CC(Cc3ccccc3OC)C2=O)cc1,0,0.19609953,16215 -169546,COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.25900322,11692 -169547,COC(=O)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.16916609,18325 -169549,COc1ccccc1N1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1,0,0.2130624,14918 -169594,CC(C)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1,0,0.13448404,20880 -169616,CC(=O)Oc1ccccc1C(=O)NC(C)CCc1ccccc1,0,0.21448998,14804 -169652,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(Br)cc3)C2)cc1,0,0.22324796,14176 -169686,CCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17852208,17592 -169689,COc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,0,0.45955402,3896 -169690,Oc1c(Br)cc(Br)cc1CNn1cnnc1,0,0.2796699,10442 -169700,CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.4117788,5074 -169702,CC(C)c1ccc(NC(=O)CCCC(=O)NCCc2ccccc2)cc1,0,0.10439016,22602 -169708,COc1cc(C(C)=O)ccc1OC(=O)N(C)c1ccccc1,0,0.31815556,8477 -169710,CCc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.30337104,9171 -169729,Cc1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)c(C)c1,0,0.22352222,14154 -169735,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.40606272,5248 -169765,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1Cl,0,0.41253325,5052 -169806,C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(O)cc1,0,0.3253688,8163 -169823,O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccn2)c1,0,0.2180292,14528 -169825,CCCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,0,0.3881357,5813 -169841,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.24115612,12877 -169850,CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.2359551,13201 -169858,COc1cccc(-c2nnn(CC(=O)N3CCCCC3)n2)c1,0,0.11374795,22132 -169881,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.3797346,6080 -169884,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1,0,0.3824839,6000 -169887,Cc1csc(NC(=O)Cc2ccc(F)cc2)n1,0,0.24315609,12724 -169892,Cc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.28273112,10280 -169905,COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1,0,0.29231837,9722 -169908,Cc1ccccc1CCNCc1cc2cccc(C)c2[nH]c1=O,0,0.6930625,828 -169909,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.23186134,13530 -169933,CCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.3333045,7831 -169943,CCCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6436991,1232 -169960,O=C(Cc1cccc2ccccc12)NCCc1ccccc1,0,0.26258206,11476 -169965,Cn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.41830993,4897 -169966,Cc1ccc(C)c(NC(=O)CCN2CCCC(C)C2)c1,0,0.21294527,14922 -169968,COc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12,0,0.358204,6798 -169983,N#CCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.2704387,10986 -169984,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C,0,0.22616465,13958 -170019,Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)c([N+](=O)[O-])c1,0,0.3480551,7216 -170047,CC(C)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.20149286,15792 -170063,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)cc1,0,0.22787556,13821 -170081,COc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1,0,0.40514052,5280 -170083,Cc1ccc(C)c(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1,0,0.30119795,9270 -170094,NC(=O)COc1c(-c2ccc(Br)o2)oc2ccccc2c1=O,0,0.20513399,15501 -170106,COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.47849953,3519 -170123,CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1,0,0.28733286,10003 -170124,CCOc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1,0,0.47574005,3572 -170126,CCOC(=O)c1ccc(NC(=S)NCc2ccccc2)cc1,0,0.27704245,10601 -170127,Cc1cccc(-n2c(C)c(-c3ccccc3)[nH]c2=S)c1,0,0.39994714,5451 -170134,CCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1,0,0.32438153,8212 -170148,CSc1ccccc1C(=O)Nc1ncn[nH]1,0,0.21732806,14580 -170150,C=CCn1c(O)c(/C=C2/C=c3ccccc3=N2)c(=O)[nH]c1=S,0,0.45107514,4078 -170160,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1,0,0.5684976,2052 -170179,O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.19854434,16015 -170193,CCOC(=O)C1=C(C)NC(=O)NC1c1c(OC)ccc2ccccc12,0,0.45940155,3903 -170196,COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2,0,0.42147657,4791 -170220,Oc1ccc2ccccc2c1CNc1ccc(Br)cn1,0,0.6790975,935 -170230,COc1ccccc1CNC(=O)C(c1ccccc1)c1ccccc1,0,0.1865874,16965 -170255,COc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1,0,0.19290966,16456 -170257,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1,0,0.5061812,3018 -170261,O=S(=O)(c1ccc(F)cc1)n1cnc2ccccc21,0,0.43532178,4456 -170293,CC(=O)Oc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.16871151,18362 -170294,O=C(Cc1cccc2ccccc12)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.15144788,19687 -170304,COc1ccc(CN2C(=O)C(C)=C(C)C2OC)cc1,0,0.34557843,7328 -170313,Cc1cc(C(=O)Nn2cnnc2)ccc1[N+](=O)[O-],0,0.3380785,7637 -170327,COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O,0,0.5060612,3022 -170333,COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.33821428,7635 -170336,Cn1c(O)c(C=Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.29027128,9826 -170356,O=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.11667439,21956 -170364,O=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)o1,0,0.64453304,1225 -170377,Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1,0,0.47756833,3538 -170378,O=C(COc1ccc(Cl)cc1)Nc1cc(NC(=O)COc2ccc(Cl)cc2)cc(C(=O)O)c1,0,0.15106837,19716 -170382,NC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1,0,0.38063836,6053 -170385,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccc(C(=O)O)cc1,0,0.104618475,22596 -170391,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(F)c(Cl)c1,0,0.30122167,9269 -170393,COc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1,0,0.59925133,1692 -170416,O=C1N=c2ccccc2=C1c1c(O)[nH]c2c(C(F)(F)F)cccc12,0,0.68605846,881 -170428,Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccccc3)c2c1,0,0.43162835,4549 -170433,COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)c2)c1,0,0.31806204,8482 -170443,CCCN1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.21996638,14407 -170453,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.26902705,11089 -170461,CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1,0,0.23609303,13190 -170462,CCOC(=O)N1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.14645725,20037 -170479,COc1c(C)cc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.32268637,8288 -170492,COc1ccccc1N1CCN(/N=C\c2ccccc2)CC1,0,0.2600702,11631 -170522,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.30657384,8994 -170525,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.2891766,9875 -170549,Cc1ccc(CC2C(=O)N(c3ccc(F)cc3)C(=O)C2C)cc1,0,0.26866135,11111 -170552,Cc1cc(COc2ccccc2)oc1C(=O)O,0,0.11492509,22076 -170566,Cn1c(-c2nonc2N)nc2ccccc21,0,0.5102071,2944 -170569,C=CCN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S,0,0.39319205,5647 -170571,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(Br)c(O)c(OC)c2)cc1,0,0.3540885,6968 -170576,COc1ccccc1N1C(=O)c2cccnc2C1=O,0,0.60715485,1599 -170577,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.24784373,12411 -170581,CC(c1ccccc1)C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.31395394,8645 -170582,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1,0,0.2524344,12107 -170600,COc1cc(OC)c(/C=N/NC(=O)c2ccncc2)c(OC)c1,0,0.66870135,1003 -170603,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.3920018,5690 -170608,COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(OC)c1,1,0.30605903,9022 -170614,NC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.16141245,18916 -170640,COc1ccccc1NCC(=O)c1ccc(C)c(C)c1,0,0.30326515,9173 -170642,Cc1cc(C)n(S(=O)(=O)c2ccc(F)cc2)n1,0,0.32631594,8123 -170651,COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(C)=O)c3)cc2c1,0,0.371691,6340 -170676,CC1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1,0,0.25283667,12084 -170685,COC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.46971968,3696 -170727,COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1,0,0.51065516,2932 -170739,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3F)C2)cc1,0,0.19183744,16551 -170755,Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.40010127,5444 -170758,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1O,0,0.6075235,1596 -170768,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC,0,0.44381064,4250 -170778,COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1,0,0.19514336,16280 -170798,Cc1ccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)cc1,0,0.29203552,9736 -170833,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.31870037,8454 -170839,Cc1cc(C)nc(NC(=O)c2cccs2)c1,0,0.38093796,6043 -170843,CC(C)(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24304724,12730 -170851,CN(C)c1nc(Nc2ccc(Cl)c(Cl)c2)nc(N(C)C)n1,1,0.53665006,2482 -170857,Cc1ccc(CC2C(=O)N(c3ccccc3)C(=O)C2C)cc1,0,0.26667422,11230 -170863,O=C(O)CC(Cc1ccc(Br)cc1)C(=O)Nc1ccccc1,0,0.13202411,21024 -170867,Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.23117524,13581 -170875,CN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.42986318,4596 -170879,CCCCON1C(=O)c2cccc3cccc(c23)C1=O,0,0.4432289,4265 -170887,COc1c(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)cccc1[N+](=O)[O-],0,0.85958225,127 -170898,CC(C)(C)C(=O)N1c2ccccc2CCc2ccccc21,0,0.3331746,7838 -170907,COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3C)cc2c1,0,0.64685374,1202 -170912,NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1,0,0.18671949,16955 -170915,CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,0,0.5285992,2612 -170918,CC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.45242617,4052 -170920,COc1ccc(C)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.1481426,19936 -170921,CCC(Cc1ccccc1)NC(=O)/C=C/c1ccco1,0,0.5625716,2121 -170924,O=C1CC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1,0,0.14140771,20405 -170926,Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.3493875,7155 -170940,CN(C)CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.30476502,9095 -170945,CCc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.21398829,14852 -170949,COc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1,0,0.48617825,3390 -170960,COc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.28176394,10326 -170973,COc1cc(C)c(C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.4476191,4159 -170988,Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1,0,0.60006416,1684 -171021,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.24700108,12472 -171026,Cc1ccc(C)c(NC(=O)c2cnccn2)c1,0,0.37344944,6293 -171032,Cc1ccc(NC(=O)c2cnccn2)c(Br)c1,0,0.23504889,13277 -171043,CC(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.38814858,5812 -171046,CCc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.1821624,17337 -171048,COc1ccc(Cc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC,0,0.37889636,6120 -171065,Cc1c(C(c2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.24833773,12381 -171070,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1,0,0.20482668,15529 -171072,O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccccc1,0,0.21377814,14872 -171076,COc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.38305703,5983 -171078,O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1,0,0.3473882,7252 -171084,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])cc1,0,0.35576516,6891 -171093,Cc1ccc(C(=O)CNc2ccc(C)cc2C)cc1,0,0.33590063,7732 -171100,Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.1848287,17109 -171102,COC(=O)C1C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C,0,0.22717226,13881 -171106,COc1ccc(CCNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,0,0.363165,6607 -171123,NS(=O)(=O)c1ccc(CNC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1,0,0.15460296,19426 -171125,CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1,0,0.22668418,13916 -171138,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1,0,0.47170466,3664 -171150,COc1ccc(C(=O)O)cc1NCc1cccnc1,0,0.102681786,22674 -171158,CC(=O)c1cccc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.45367718,4024 -171162,O=C(NC1=NCCS1)c1ccc(Cl)cc1,0,0.25347722,12050 -171166,Cc1cc(C)cc(CC2CC(=O)N(c3cc(C)ccc3C)C2=O)c1,0,0.21246302,14971 -171177,Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)c(C)c1N(C)S(C)(=O)=O,0,0.26368105,11411 -171216,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.29279205,9696 -171219,CCOC(=O)c1cn(CC)c2c(ccc3ccccc32)c1=O,0,0.4591694,3906 -171239,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.2539416,12024 -171243,O=C(OCc1ccc(Br)cc1)c1cccnc1,0,0.17255536,18038 -171260,O=C(c1ccc2ccccc2c1)N1CCCC1,0,0.22355743,14152 -171267,Cc1c(NCc2ccncc2)cccc1C(=O)O,0,0.11351605,22143 -171290,O=C(Nc1ccc(Cl)cn1)c1ccc(Oc2ccccc2)cc1,0,0.5504665,2279 -171324,Cc1ccc(Nc2nc(Cl)nc(NC(C)(C)C)n2)cc1,0,0.45607874,3974 -171349,CC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.24568403,12576 -171364,O=C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.19460133,16317 -171367,O=C(Nc1cccc(O)c1)C1CC(c2cccc(Br)c2)=NO1,0,0.35275006,7020 -171376,Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.20398188,15599 -171382,Cc1ccc(NC(=O)COc2ccccc2)cc1Cl,0,0.25478327,11964 -171397,COc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c(OC)cc1Cl,0,0.5338778,2522 -171401,CCn1c(CNC(=O)C2CCCCC2)cc2ccccc21,0,0.22222157,14242 -171405,NC(=O)C1CCN(CC(=O)Nc2nccs2)CC1,0,0.13646954,20761 -171411,Cc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1,0,0.42918056,4608 -171426,CCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.2560404,11879 -171467,O=c1oc2cc(OCCO)ccc2c2c1CCCC2,0,0.40593812,5253 -171471,Cc1cc(S(=O)(=O)NCC2CCCO2)c(C)cc1Br,0,0.20877463,15214 -171474,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.11540157,22039 -171483,COc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.7920708,319 -171510,COc1cc(OC)cc(C(=O)NCCCn2ccnc2)c1,0,0.2541938,12006 -171527,CSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.47367752,3622 -171553,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.34491864,7355 -171554,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1,0,0.49232677,3282 -171571,Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1,0,0.34341002,7420 -171574,CCCOc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.37945285,6093 -171579,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1Cl,0,0.2552527,11932 -171580,COc1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.40360132,5332 -171587,COc1ccc(F)cc1S(=O)(=O)NCCN1CCOCC1,0,0.18229589,17326 -171593,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1Br,0,0.27544144,10683 -171601,CCOc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.6032847,1640 -171608,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.1647514,18663 -171611,COc1ccc(CCNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.42303103,4751 -171621,COc1ccc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.23584981,13210 -171634,Cc1cccc(OCCn2nnc3ccccc32)c1C,0,0.33484575,7770 -171637,COc1ccc(OC)c(NCc2nnc(-c3ccccc3)o2)c1,0,0.24709022,12466 -171669,Cc1ccc(CNc2nc3ccccc3n2C)cc1,0,0.38521862,5899 -171689,COc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1,0,0.5240979,2697 -171691,Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.09814034,22856 -171700,Oc1ccc(-c2nnc(SCc3ccccc3)o2)cc1,0,0.22299202,14194 -171706,CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1,0,0.18297957,17268 -171708,CCOc1ccccc1NCc1nnc(-c2ccccc2)o1,0,0.32387257,8234 -171718,Cc1ccc(F)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.4867023,3379 -171737,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(C)C,0,0.25478476,11963 -171758,COc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.23414399,13356 -171773,CC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,0,0.5311904,2561 -171776,CCCCCn1c(=O)c(C(=O)Nc2cc(C)ccn2)c(O)c2ccccc21,0,0.37517783,6241 -171792,O=c1[nH]c2ccc(NCc3ccc(F)cc3)cc2[nH]1,0,0.3260999,8133 -171806,O=C(Nc1cccc(O)c1)C1CC(c2c(F)cccc2Cl)=NO1,0,0.39691904,5558 -171828,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.25197136,12130 -171831,Cc1ccc2c(c1)c1c3n2CCN(CC#N)C3CCC1,0,0.25023037,12255 -171843,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1[N+](=O)[O-],0,0.28691787,10020 -171846,COc1ccc(CCNC(=O)Nc2cc(F)c(F)cc2Cl)cc1OC,0,0.28512898,10124 -171854,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,0,0.13883956,20584 -171855,C=CCOCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08691289,23287 -171857,COc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)c(OC)c1,1,0.34740782,7251 -171859,COc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1OC,0,0.6589146,1092 -171867,CC(C)C(NC(=O)CN1C(=O)c2cccc3cccc1c23)C(C)C,0,0.28026113,10404 -171868,CCC(=O)c1cn(CC(=O)Nc2cc(C)ccc2C)c2ccccc12,0,0.30338895,9168 -171870,CCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.34588784,7318 -171890,CCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OCC)c1OCC,0,0.35724655,6836 -171891,O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.21157114,15030 -171922,CCOc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.21895172,14472 -171930,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,0,0.2964441,9500 -171932,Cc1cc(C)cc(C(=O)NCCN2CCOCC2)c1,0,0.20610823,15421 -171953,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C,0,0.19111754,16612 -171967,O=C(c1c(F)cccc1F)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1,0,0.19043371,16669 -171968,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])o1,1,0.8343501,192 -171969,CCCC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.23355797,13413 -171980,COc1cc(OC)c(C(=O)Nc2cccnc2)cc1OC,0,0.33464342,7776 -171983,O=C1NC(c2cccc(Cl)c2)Oc2ccccc21,0,0.45206457,4059 -172010,CSc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.21275328,14938 -172030,Cn1c(NC2CCCCC2)cc(=O)n(C)c1=O,0,0.12860343,21232 -172040,COCC(=O)Nc1cc(C)cn(Cc2ccc(F)cc2)c1=O,0,0.22016022,14397 -172042,Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,1,0.4455371,4206 -172049,Cc1cccc(C)c1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.15302692,19568 -172051,COc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1OC,0,0.32583123,8147 -172053,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.27568373,10671 -172056,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1,0,0.12567055,21429 -172065,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.31574062,8570 -172070,Cn1c(=O)c2c(nc(Oc3cccc(O)c3)n2C)n(C)c1=O,0,0.182696,17294 -172071,O=Cc1c(NCc2ccc(Cl)cc2)c2ccccc2[nH]c1=O,0,0.57284397,2009 -172072,N#CCCn1cc(C(=O)O)c(-c2ccc3ccccc3c2)n1,0,0.20439799,15565 -172090,O=C(NCc1ccccc1C(F)(F)F)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.092120536,23094 -172100,CCN(CC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.4331443,4506 -172103,CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.50766224,2983 -172105,Cc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1,0,0.26428363,11376 -172111,Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1,0,0.5952268,1738 -172118,CCOc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.17105292,18173 -172122,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1,0,0.19723275,16128 -172123,CCCC(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.13160543,21054 -172124,Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3NS(C)(=O)=O)ccc21,0,0.13049233,21116 -172138,O=CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.5237474,2703 -172145,COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,0,0.3480376,7219 -172157,O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1,0,0.43081015,4572 -172162,COc1ccc(C(=O)NCCc2ccccc2)cc1[N+](=O)[O-],0,0.3415091,7505 -172175,COC(=O)c1ccc(COc2ccc(C#N)cc2)o1,0,0.21544164,14725 -172180,COc1ccccc1NC(=O)CNC(=O)c1ccc(Br)o1,0,0.13379182,20915 -172188,CN(C)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1,0,0.36969784,6401 -172197,CCC(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.07414615,23632 -172200,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.10994518,22312 -172206,O=Cc1c(NCc2ccccc2)c2ccccc2[nH]c1=O,0,0.5241009,2696 -172209,O=Cc1c(NCCc2cccc(F)c2)c2ccccc2[nH]c1=O,0,0.37584636,6212 -172211,CCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.24891084,12345 -172216,C=CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.4490079,4123 -172217,Cc1cc(NS(C)(=O)=O)c(=O)n(Cc2cccc(F)c2)c1,0,0.2526371,12095 -172220,O=Cc1c(NCCc2ccc(F)cc2)c2ccccc2[nH]c1=O,0,0.5591558,2154 -172232,COc1ccccc1N1CCN(Cc2ccc(C(=O)O)cc2)CC1,0,0.20827551,15257 -172235,CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1,0,0.14468119,20174 -172251,Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.15440862,19444 -172260,CCN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.37904346,6111 -172267,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.20358358,15631 -172273,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc2c(c1)OCO2,0,0.1702453,18230 -172283,N#Cc1ccccc1CSc1nc(N)cc(N)n1,0,0.43556613,4451 -172297,COc1cc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc(OC)c1OC,0,0.42067325,4815 -172341,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.2857136,10086 -172343,Cc1cc(C)n(C(=O)Cn2nc(C)c(Cl)c2C)n1,0,0.2088357,15207 -172368,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.24986954,12276 -172375,CCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.193456,16412 -172396,Cc1ccc(O)c(CNc2cccc(C)n2)c1,0,0.42148167,4790 -172411,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.20881757,15209 -172415,CCCc1cc(=O)n2[nH]c(-c3cccc(Br)c3)cc2n1,0,0.31362364,8662 -172420,CCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.24657235,12507 -172427,COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-],0,0.2608347,11581 -172442,O=C1CCC(C(=O)NCc2ccccc2)N1,0,0.13630515,20772 -172443,COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)c(OC)c1,0,0.6635581,1052 -172446,COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.2550531,11947 -172469,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.6553681,1118 -172485,COCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.33916688,7592 -172505,CCCn1nnnc1NCc1ccc(C(C)C)cc1,0,0.13119718,21078 -172527,CC(=O)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.49181297,3296 -172539,CC1Cc2cc(-c3csc(N)n3)ccc2O1,0,0.5138824,2880 -172541,CCOC(=O)c1ccc(NCc2cccnc2)cc1,0,0.16655156,18538 -172551,CC(C)(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.07027048,23705 -172562,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.083843015,23385 -172566,O=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.12257057,21622 -172573,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.04691548,23953 -172601,CC(C)(C)[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCCCCO)C1,0,0.07982069,23504 -172606,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.052113514,23923 -172608,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.19013098,16693 -172639,O=C(NCc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.11494446,22074 -172642,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.1314175,21064 -172658,NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2,0,0.29774332,9436 -172661,CCN1CCN(CCC(=O)Nc2ccccc2C)CC1,0,0.15514816,19379 -172670,CSc1ccccc1C(=O)NCCCn1ccnc1,0,0.17643827,17765 -172694,CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.3198894,8399 -172699,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.4186126,4882 -172707,CCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.35834938,6792 -172714,O=C(c1ccccc1O)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1,0,0.6951692,810 -172721,CCCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.35303086,7009 -172735,CCOC(=O)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.25933903,11678 -172741,Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCC1)n2Cc1ccccc1,0,0.2850906,10127 -172743,Cc1ccccc1-c1nc2sc(C)c(C)c2c(=O)o1,0,0.68248194,909 -172744,COCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.22567007,13993 -172750,CCC(=O)c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12,0,0.22961864,13698 -172752,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.61011845,1568 -172759,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1C,0,0.19499177,16291 -172773,COc1ccccc1N1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1,0,0.202015,15751 -172789,COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.29450297,9604 -172809,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.24123831,12873 -172825,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.22794166,13812 -172828,COc1cc(NC(=O)CCN2CCN(C)CC2)cc(OC)c1,0,0.16707797,18508 -172847,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)no1,0,0.28812084,9943 -172870,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.17738125,17698 -172886,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccc(C)cc1C,0,0.38000703,6075 -172898,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1484748,19909 -172904,CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.41504186,4987 -172906,CCCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21,0,0.35961163,6740 -172921,Cc1ccc2c(c1)c1nc3ccccc3nc1n2C,0,0.7890332,327 -172925,Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1,0,0.36902043,6421 -172933,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.51415217,2873 -172941,O=C(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2694531,11061 -172958,O=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.45481056,3995 -172967,Cc1cc(C)c2[nH]c3nc(SCC(=O)O)nnc3c2c1,0,0.20768142,15292 -172973,COc1cccc(NC(=O)c2c([N+](=O)[O-])cnn2C)c1,0,0.3545099,6943 -172975,Cc1nc(Nc2cc(F)ccc2C)c2nnn(Cc3ccccc3)c2n1,0,0.36740202,6464 -172993,O=C(c1ccc(F)cc1F)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.20789096,15280 -172995,O=C(Nc1cccnc1)c1ccccc1Cl,0,0.20862795,15227 -173002,COc1cc(Cl)c(S(=O)(=O)NCCCn2ccnc2)cc1Cl,0,0.25530884,11928 -173023,COc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1,0,0.41067824,5109 -173035,Cc1ccc(-n2nc(C(N)=O)nc2-c2ccccc2)cc1,0,0.4895139,3339 -173037,COCCCn1c(C)nnc1SCC(=O)Nc1cccc(C)c1,0,0.15231815,19625 -173038,COCCN(CCOC)c1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.5697306,2044 -173043,COc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c(OC)c1,0,0.44332013,4264 -173049,Cc1cc(C)nc(Nc2ccc(F)cc2)n1,0,0.4634218,3824 -173053,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O,0,0.3228381,8281 -173067,COC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21364903,14881 -173072,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2O)=NO1,0,0.30671152,8986 -173077,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.237125,13129 -173080,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC,0,0.34757376,7242 -173099,O=Cc1ccc(OCCN2CCCC2=O)cc1,0,0.31605902,8561 -173100,O=C(Cn1cnc2ccccc21)c1ccc(Cl)cc1,0,0.34276316,7447 -173106,CCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21,0,0.35499686,6919 -173118,Nc1ccccc1C(=O)NCc1ccco1,0,0.22182071,14265 -173122,CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1,0,0.355973,6885 -173131,CC(=O)c1cn(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc12,0,0.20110983,15815 -173134,Cc1cc(S(=O)(=O)Nc2cccnc2)c(Cl)cc1Cl,0,0.28504592,10130 -173147,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(C(C)(C)C)cc1,0,0.27137607,10927 -173158,Cc1ccccc1NCc1nc2ccccc2n1C,0,0.5377309,2467 -173169,CCOC(=O)c1c(CN2CCOCC2)oc2ccc(OC(C)=O)cc12,0,0.2892398,9872 -173175,COc1ccc(NC(=O)C2CCCO2)c(OC)c1,0,0.110106476,22304 -173206,COC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,0,0.25160593,12159 -173222,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1,0,0.15361166,19519 -173223,COc1cccc(C(=O)Nc2ccncc2)c1OC,0,0.27549183,10679 -173236,COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C,0,0.32425743,8214 -173244,O=C(Nc1cc(Cl)ccc1Cl)C1CCCO1,0,0.20279907,15692 -173263,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.38773134,5827 -173264,CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.25142416,12166 -173265,CCOC(=O)C1(CC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.117472805,21916 -173269,C/C(=N\Nc1nccnc1Cl)c1ccc(Br)cc1,0,0.34595785,7316 -173279,CCn1c(=O)c2sccc2n(Cc2ccc(C)cc2)c1=O,0,0.32469124,8199 -173284,CCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.3284018,8041 -173317,COc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)c(OC)c1,0,0.30284506,9198 -173321,Fc1cccc(Cl)c1CNCc1cccnc1,0,0.2117051,15017 -173329,Cc1ccc(C)c(NC(=S)NCc2ccccc2)c1,0,0.36539322,6535 -173338,COc1ccc(NC(=O)COc2ccccc2)cc1NC(=O)c1ccco1,0,0.19369094,16394 -173362,Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1,0,0.37206537,6330 -173367,COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1,0,0.16979942,18265 -173396,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(F)cc1,0,0.39179125,5700 -173418,O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,0,0.2978825,9432 -173427,CCCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.1979389,16078 -173432,Cc1ccccc1NC(=O)Cc1cccs1,0,0.20540042,15478 -173437,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.055067074,23899 -173462,O=C1CC(=O)N(c2cccc(F)c2)C(=O)N1,0,0.25837296,11737 -173466,CCCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.29822293,9418 -173484,CCOC(=O)c1cnc2c(OC)cccc2c1NCCN1CCOCC1,0,0.47986618,3496 -173503,Cc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1Cl,0,0.20112549,15814 -173504,Cc1c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N,0,0.24619837,12537 -173506,CCOc1ccccc1C(=O)NC1CCNCC1,0,0.3333621,7827 -173509,COC(=O)c1ccc(OC)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1,0,0.20458499,15549 -173518,CCc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O,0,0.30147934,9255 -173527,COc1cc2c(cc1CN1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)OCO2,0,0.46352994,3819 -173541,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,1,0.22231841,14237 -173542,COc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1,0,0.29620367,9509 -173550,Cc1sc2nc[nH]c(=O)c2c1-c1ccc(F)cc1,0,0.7046634,745 -173553,Cc1ccc(NC(=O)CCN2CCOCC2)cc1C,0,0.15365852,19511 -173563,COc1ccc(NC(=O)C(=O)Nc2cccc3ccccc23)c(OC)c1,0,0.38310564,5979 -173584,COc1c2ccccc2nc2ccccc12,1,0.66989243,994 -173602,CC1=C(C(=O)OCCCBr)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.20552729,15471 -173616,COC(=O)c1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1,0,0.30318624,9177 -173624,O=C(Nc1ccccc1N1CCCC1)c1ccccc1Cl,0,0.2952455,9563 -173640,Cc1cc(C)cc(NC(=O)c2cccnc2)c1,0,0.23905186,12990 -173658,CCOc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.4035353,5335 -173665,CCSc1nsc(NC(=O)Nc2ccccc2Cl)n1,0,0.22683343,13898 -173666,O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.32002753,8394 -173673,Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1,0,0.35350785,6997 -173680,O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1,0,0.2305099,13623 -173685,COc1ccc(OC)c(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)c1,0,0.70732486,726 -173705,CC(Sc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O,0,0.33735606,7666 -173718,COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.32856694,8030 -173719,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1,0,0.10510935,22560 -173731,COC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.32933262,7994 -173738,CCOc1cccc(C(=O)NC2=NCCS2)c1,0,0.3225386,8296 -173745,O=C(NCCN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.23839386,13048 -173770,CCn1c(/C=C/c2ccccc2F)nc2ccccc2c1=O,0,0.8268161,211 -173773,Cc1ccc(F)c(NC(=O)CCOc2ccccc2C)c1,0,0.23489706,13288 -173783,S=c1[nH]nc(COc2ccccc2)n1-c1ccc(Cl)cc1,0,0.2553213,11926 -173786,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.36148706,6671 -173788,COc1ccc(C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.6190664,1478 -173795,CCOc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.33566216,7742 -173816,CN(C)CCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.23875943,13019 -173821,COc1ccccc1CC(=O)N1CCOCC1,0,0.14406745,20227 -173822,CC(C)Sc1ncnc2c1cnn2-c1ccccc1,0,0.50813,2975 -173830,COCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.31457153,8618 -173858,COc1ccc(NC(=O)O/N=C/c2ccccc2)cc1,0,0.49799746,3168 -173861,CC1CCCC(C)N1C(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.08032812,23489 -173874,Cc1cc(C)n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.39049622,5750 -173876,C/C(=N\Nc1ccccc1)c1cccc(N)c1,0,0.33044186,7948 -173895,COc1cc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc(OC)c1OC,0,0.1575239,19205 -173898,O=C(NCCc1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.3932411,5646 -173900,Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1Cl,0,0.5775816,1956 -173911,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br,0,0.47273102,3638 -173913,Cc1ccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1,0,0.21234961,14983 -173930,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.13547651,20824 -173933,COc1ccc(OC)c(NC(=O)Cc2cccs2)c1,0,0.24377275,12695 -173935,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)CC(C)N1,0,0.2604446,11605 -173942,CCCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.29597253,9521 -173958,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1,0,0.17419045,17928 -173984,Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)CO2,0,0.15015605,19792 -173985,CC(=O)N/C(=C\c1ccc(C)o1)C(=O)NCc1ccccc1,0,0.15310314,19559 -174010,COC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.3123749,8717 -174013,COc1cc(C(=O)Nn2c(CC(C)C)nc3ccccc3c2=O)cc(OC)c1OC,0,0.43502977,4463 -174014,CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1,0,0.33020672,7951 -174035,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.22069922,14349 -174045,CNC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.22842564,13774 -174047,COc1cccc(CNc2nc3ccccc3n2C)c1O,0,0.3983188,5509 -174054,COCc1cc(C)nc(Nc2ccccc2OC)c1C#N,0,0.5853494,1863 -174065,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.115853585,22007 -174076,CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1,0,0.313228,8678 -174081,Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)O2,0,0.110195905,22299 -174089,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.28261575,10288 -174101,CNC(=O)N1c2ccccc2CCc2ccccc21,0,0.31985632,8400 -174110,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1,0,0.2064373,15393 -174113,Cn1c(Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.21914203,14456 -174124,CCOc1cc(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1O,0,0.7662209,420 -174132,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.35001108,7130 -174137,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.33760598,7657 -174139,C/C(=N\NC(N)=O)C1CC(Cc2ccccc2)C(=O)O1,0,0.24722983,12455 -174141,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.28686133,10022 -174144,CCOc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.19739428,16111 -174160,CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,0,0.18244612,17310 -174185,COc1ccc(NC(=O)c2ccc(C)cc2)cc1,0,0.37235445,6324 -174190,CCCCN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12,0,0.480179,3493 -174210,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.28293887,10269 -174220,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.09600095,22941 -174226,Cc1cc(C)c(S(=O)(=O)Nc2nnc(C(C)C)s2)c(C)c1,0,0.40938035,5156 -174227,COc1ccc(Cc2nnc(NC(=O)c3ccccc3F)s2)cc1,0,0.39774442,5529 -174229,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,0,0.37227857,6325 -174241,COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.2372061,13122 -174245,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCCCC2)cc1,0,0.15727995,19226 -174247,Cc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl,0,0.5059681,3023 -174254,S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1-c1ccccc1,0,0.31814885,8478 -174255,COc1cc(C)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.3223931,8307 -174256,CC(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.28497046,10137 -174260,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2ncccc2c1,0,0.759155,455 -174267,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.13079382,21097 -174268,Cc1cccn2c(=O)c(C=O)c(N3CCN(C)CC3)nc12,0,0.6323232,1346 -174269,Cn1c2ccc(Br)cc2c2nnc(SCC(=O)O)nc21,0,0.11946876,21792 -174276,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1C,0,0.1386993,20594 -174294,Cc1ccc(NC(=O)C2=C(C(=O)O)CCCC2)cc1Br,1,0.13411856,20901 -174297,COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1,0,0.3183403,8466 -174306,COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.27801377,10535 -174315,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.23957436,12963 -174318,CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl,0,0.5083831,2972 -174369,Cc1ccoc1C(=O)Nc1cccc2ccccc12,0,0.51053035,2935 -174370,Cc1ccc(C(=O)N2CCc3ccccc32)cc1C,0,0.31325856,8676 -174373,COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1cccnc1,0,0.685554,885 -174377,CCN(CC)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.3082606,8914 -174383,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,0,0.17851971,17594 -174384,CCC(C)c1ccc(NC(=O)c2ccco2)cc1,0,0.16427583,18703 -174386,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.19660053,16172 -174391,Cn1c(=O)n(CCO)c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.26889396,11101 -174402,Cc1ccnc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1,0,0.4094648,5152 -174406,C=CCOc1ccccc1/C=N/NC(=O)Cc1ccc(C)cc1,0,0.7216733,644 -174419,O=C1CCC(C(=O)Nc2ccc(Cl)cc2)N1,0,0.19851072,16017 -174420,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.21060356,15104 -174427,COc1ccc(CCN2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC,0,0.28098175,10361 -174435,CCn1c(CNC(=O)C2CCCCC2)cc2cc(C)ccc21,0,0.22978409,13684 -174436,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.29463413,9595 -174476,CCSc1nnc2c3cc(CC)ccc3n(C)c2n1,0,0.21973915,14418 -174488,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl,0,0.1310471,21083 -174509,CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3,0,0.5399255,2433 -174510,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.45141107,4073 -174521,CCOC(=O)C(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.1761382,17784 -174527,CCc1cc2c3c(c(=O)oc2cc1OCC(=O)OC)CCCC3,0,0.3281557,8050 -174571,CC(=O)Nc1nc2c(ccc3ccccc32)s1,0,0.49989918,3132 -174580,Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Cl,0,0.23212841,13511 -174583,COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.44654277,4178 -174595,O=C(O)COc1ccc2oc3c(c2c1)CCCC3,0,0.2242473,14098 -174602,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc32)cc1,0,0.31556302,8575 -174612,O=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1,0,0.22387004,14128 -174628,COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.26608068,11263 -174644,CN(C)c1ccc(CNc2ccccn2)cc1,0,0.347856,7230 -174650,COC(C(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.24176575,12821 -174665,Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12,0,0.38100222,6041 -174666,N/C(=N\OC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1,0,0.46106958,3866 -174687,O=C(c1cccs1)N1CCN(c2cc(Cl)ccc2Cl)CC1,0,0.3270233,8098 -174688,Cc1ccccc1OCc1n[nH]c(=S)n1-c1cccc(Cl)c1,0,0.2393224,12978 -174718,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.062268138,23821 -174720,COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1,0,0.5071683,2996 -174724,COCCN(C(=O)Cc1ccc(OC)c(OC)c1)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.4389161,4374 -174734,Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)O2,0,0.093757465,23036 -174735,CC1Oc2ccccc2N(Cc2cccc(F)c2)C1=O,0,0.18696657,16930 -174736,CCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1,0,0.34715927,7260 -174743,COc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1,0,0.48791957,3359 -174750,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.1974836,16103 -174770,Cc1ccc(O)c(CNc2nc3ccccc3n2C(C)C)c1,0,0.35575545,6892 -174779,COc1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1,0,0.33566344,7741 -174780,OCCN1CCOCCOc2ccccc2OCCOCC1,0,0.22414553,14106 -174781,CNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)CN(C)C,0,0.329519,7983 -174783,Nc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1,1,0.7656772,424 -174792,Cc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)cc1,0,0.16502196,18641 -174801,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.16568537,18592 -174802,Cc1cc(C)cc(NCc2ccncc2)c1,0,0.23349272,13416 -174806,CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1,0,0.13882615,20585 -174810,CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.54719186,2329 -174847,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1,0,0.08520392,23339 -174859,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(F)c1,0,0.11891532,21822 -174869,COC(=O)c1cn(C(=O)c2ccc(OC)c(OC)c2)c2ccccc12,0,0.42525762,4700 -174873,CCOC(=O)C(C)Sc1nnc2c3ccccc3n(C)c2n1,0,0.26458994,11355 -174889,CCOC(=O)c1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1,0,0.36067048,6697 -174934,CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O,0,0.22970429,13689 -174935,CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(C)cc2)cc1,0,0.17902757,17552 -174939,COc1ccccc1OCC(=O)Nc1ccncc1,0,0.19570719,16242 -174942,CCCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.100129575,22778 -174967,CCN(CC)c1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1,0,0.38336462,5968 -174974,O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(Cl)c1,0,0.2560325,11880 -174984,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2F)cc1,0,0.11545508,22035 -175002,COc1ccc(C2(NC(C)=O)CCN(Cc3cccnc3)CC2)cc1,0,0.23718505,13123 -175009,CN(C(=O)c1ccncc1)C1CCCCC1,0,0.16826124,18400 -175012,COc1ccc(CC(C(=O)Nc2ccc(OC)cc2)c2nn[nH]n2)cc1,0,0.22160935,14276 -175015,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13450827,20879 -175025,CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.15656658,19271 -175051,COc1cc(C(=O)NCCNc2nc3cc(C)ccc3cc2C#N)cc(OC)c1OC,0,0.88469946,90 -175053,O=C(NCCc1ccccc1)c1cccc(Br)c1,0,0.28793472,9960 -175060,CCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.35960823,6741 -175066,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.41082808,5103 -175086,Oc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.733265,569 -175094,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.08503545,23349 -175102,Cc1cc(C)c2c(c1)NC(C(=O)O)C1CC=CC21,0,0.2910476,9786 -175104,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.13129951,21070 -175106,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,0,0.19734222,16117 -175107,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC)ccc2ccccc12,0,0.3328931,7850 -175137,Cc1cccc(CCNCc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.63008714,1373 -175139,Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.23857348,13034 -175142,COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c(OC)c1,0,0.24054483,12908 -175146,Cc1cc(C)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(C)c1,0,0.2918165,9745 -175147,CN(C)CCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.22456482,14078 -175202,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)NC1CCCCC1,0,0.08944013,23200 -175219,Cc1cc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)ccc1Cl,0,0.1529917,19569 -175232,CC1CN(CCC(=O)Nc2ccccc2F)CC(C)O1,0,0.1564803,19278 -175237,COc1ccccc1OCCn1c(SCC(=O)O)nc2ccccc21,0,0.122242786,21635 -175240,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14746828,19985 -175263,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.21162693,15024 -175268,O=C(C1CC1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,0,0.34084526,7531 -175283,COc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.092387065,23082 -175288,Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1,0,0.27467257,10727 -175294,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1C,0,0.076995276,23567 -175295,Nc1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.48679876,3378 -175305,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.10604022,22522 -175319,COc1ccc(Cc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1,0,0.5268383,2648 -175320,Cc1[nH][nH]c(=O)c1C(c1ccc(F)cc1)c1c(C)[nH][nH]c1=O,0,0.5508549,2275 -175325,ClCc1nc2ccccc2n1Cc1ccccc1,0,0.76662356,419 -175326,CCc1nc(SCc2ccc(OCC(C)C)cc2)n[nH]1,0,0.2949045,9579 -175327,O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1,0,0.28234017,10300 -175348,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1C,0,0.2498699,12274 -175358,CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.69919705,780 -175386,Cc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.24843769,12376 -175394,Cn1c(=O)c(-c2ccccc2[N+](=O)[O-])c(Cl)c2ccccc21,0,0.6515434,1152 -175406,COc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.37333417,6300 -175432,CCN(CC)CC(=O)Nc1sc(C)cc1C(=O)c1ccc(C)cc1,0,0.2923295,9719 -175435,CCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O,0,0.21940884,14440 -175446,Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.41591674,4968 -175448,CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.25188798,12134 -175450,Cc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,0,0.7980037,295 -175457,CC(Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)O,0,0.23581253,13213 -175484,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.15496384,19395 -175498,Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1,0,0.1716808,18113 -175506,CC(C)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.29119033,9781 -175528,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccc1NC(C)=O,0,0.33048347,7946 -175534,COc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Cl,0,0.42944813,4605 -175555,Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cn1,0,0.8011928,285 -175565,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(F)cc1,0,0.37028533,6387 -175579,Cc1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.37146991,6352 -175581,COc1ccc(OC)c(NC(=O)c2cccnc2)c1,0,0.27161303,10911 -175605,O=C(CN1CCOCC1)Nc1ccc(Cl)cc1,0,0.16413309,18719 -175623,CC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.19809814,16059 -175632,COc1cccc(CN2CCNCC2)c1OC,0,0.2883424,9930 -175636,O=C(CNC1CCCCC1)Nc1ccc(Cl)cc1,0,0.2659207,11269 -175639,CCN(CC)CCCNC(=S)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.22463053,14067 -175641,COc1ccc(N2CCN(CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.23800443,13072 -175652,O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.19004141,16702 -175657,CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.31749603,8507 -175667,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.16596566,18570 -175675,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1cccc(F)c1,0,0.215862,14694 -175682,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccccc1,0,0.1253568,21443 -175692,COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.39841193,5505 -175698,COc1ccc(OC)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1,0,0.8524308,142 -175715,CCCN1C2CCCC1CC(NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.2322094,13500 -175733,CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1,0,0.3494729,7150 -175739,CCCCOc1ccc(N(CC(=O)NCCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.062743805,23815 -175741,COc1ccc(OC)c(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1,0,0.20615664,15418 -175757,Cc1sc2nc(-c3ccc(Br)cc3)oc(=O)c2c1C,0,0.5475718,2322 -175760,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl,0,0.45631894,3964 -175780,CCCCCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.34514943,7343 -175786,Cc1cc(OCC(=O)Nc2ccncc2)ccc1Cl,0,0.22339949,14168 -175788,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.35308695,7007 -175817,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)n1C,0,0.13280475,20972 -175843,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.1642536,18706 -175844,CC(=O)Oc1ccc2nc(/C=C/c3ccccc3)oc(=O)c2c1,0,0.7438995,523 -175866,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1)Nc1ccccc1,0,0.42685172,4664 -175880,CCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.110591166,22275 -175881,CCc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.22673894,13909 -175886,Cn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O,0,0.40921712,5161 -175914,Cc1ccc(Nc2cc(C)nc3ncnn23)c(C)c1,0,0.24366924,12701 -175925,CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2,0,0.21560718,14716 -175942,COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.21594588,14688 -175952,COc1ccccc1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.70028776,772 -175968,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Br)c1,0,0.20048125,15872 -175984,COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(F)cc1,0,0.37445346,6261 -175986,CCCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.15360686,19520 -175991,CCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2,0,0.2190204,14466 -175992,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.17549151,17840 -176000,CCCN1C2CCCC1CC(NC(=O)c1ccc(OC)cc1)C2,0,0.22977157,13686 -176001,COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.12592569,21407 -176027,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1cccc(Cl)c1,0,0.24495782,12615 -176046,COc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.15492153,19402 -176048,O=C(Nc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1,0,0.24706972,12467 -176081,COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1O,0,0.66587627,1034 -176084,O=C(NNS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.3415841,7503 -176092,COc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1OC,0,0.79315656,315 -176099,O=C1c2cccc3cccc(c23)C(=O)N1c1ccccc1Cl,0,0.7975609,296 -176116,COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(Cl)cc1,0,0.12190952,21659 -176130,COCCCN(C(=O)c1ccccc1F)c1nc(-c2ccc(OC)cc2)cs1,0,0.4005214,5426 -176137,COc1ccccc1OCCn1c(SCC(N)=O)nc2ccccc21,0,0.17177433,18105 -176150,Cc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.25093278,12196 -176167,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O,0,0.14294721,20307 -176182,Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1,0,0.2698211,11033 -176215,COc1ccc2oc(=N)c(C(=O)Nc3ccc(C)cc3)cc2c1,0,0.6080212,1590 -176235,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20711267,15343 -176236,Cc1ccc(NC(=O)Cc2cccs2)cc1Cl,0,0.2386105,13031 -176237,C#CCOc1ccc(OC)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O,0,0.54383314,2376 -176245,Nc1ccccc1C(=O)N1CCc2ccccc21,0,0.36779365,6455 -176262,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.52962464,2592 -176267,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.31465906,8611 -176270,Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/n2cnnc2)o1,0,0.5210114,2759 -176293,COc1cc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc(OC)c1OC,0,0.65335137,1138 -176336,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Br,0,0.55611753,2195 -176341,CC(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1,0,0.16130717,18920 -176369,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1,1,0.4112649,5092 -176387,O=c1[nH]c(/C=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.8034645,276 -176400,O=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-],0,0.7461569,511 -176405,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S,0,0.5437771,2378 -176408,NC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3,0,0.28474563,10148 -176415,COc1ccc(Nc2nnc(-c3ccc(C(=O)NCCO)cc3)c3ccccc23)cc1,0,0.56469786,2093 -176418,CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1,0,0.16951694,18293 -176440,CN(C)CCCN1c2ccc([N+](=O)[O-])cc2CCc2cc([N+](=O)[O-])ccc21,0,0.6232997,1449 -176444,CCn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.6460517,1212 -176468,COc1ccc(C(O)CNC(C)C)c(F)c1OC,0,0.31324947,8677 -176470,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccccc1)C2,0,0.11180236,22229 -176484,COc1ccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1,0,0.25918505,11687 -176489,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)N21,0,0.25787804,11774 -176497,Cc1ccccc1CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O,0,0.18806717,16854 -176516,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.19979565,15918 -176517,Cc1ccccc1CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O,0,0.18806717,16855 -176529,CC1(C)CC(=O)C=C(c2cccnc2)C1,0,0.13621856,20780 -176538,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.17257354,18037 -176610,COc1ccc2c(c1)C(C)(CCN)C(=O)N2C,0,0.30312252,9182 -176612,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3o1)C2,0,0.22138114,14294 -176654,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.116638795,21959 -176662,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.14541073,20122 -176690,O=C(NCc1ccco1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3232702,8262 -176702,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1,0,0.16645719,18542 -176703,N#CSC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.6331569,1342 -176720,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.18529591,17070 -176723,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.32858035,8029 -176730,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1C,0,0.2579818,11765 -176750,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1ccccc1,0,0.20059268,15864 -176765,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.22310494,14186 -176767,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.20300354,15677 -176778,CCCCOCCCN1CC(=O)N2C(C)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.15729372,19224 -176784,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.24730082,12447 -176791,Cc1ccc(C(=O)C2CCN(C(=S)NCCCOC(C)C)CC2)cc1,1,0.1767476,17734 -176796,O=C(Nn1c(COc2ccccc2)nc2ccccc2c1=O)C(Cl)(Cl)Cl,1,0.2836432,10221 -176799,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.25080737,12214 -176815,COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.43580842,4448 -176816,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1,0,0.6087499,1581 -176824,CCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1S(=O)(=O)NC(C)(C)C,0,0.39491576,5604 -176841,COc1ccc(-c2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1OC,0,0.68547773,886 -176844,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2[C@@H](O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.21448356,14805 -176856,COc1ccccc1-c1cc(-c2ccccc2)nc(=O)[nH]1,0,0.6830326,903 -176868,COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)c(OC)c1,0,0.6257731,1413 -176884,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC,0,0.30882785,8877 -176896,Cc1ccc(-c2nnc(CN3CCN(C)CC3)o2)cc1,0,0.11522833,22060 -176900,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.13385701,20909 -176914,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1,0,0.31977734,8404 -176917,COc1ccc2c(c1)c(=O)oc1cc(OC(C(=O)O)c3ccccc3)ccc12,0,0.55400527,2223 -176918,COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.4895283,3338 -176930,CC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.32265723,8292 -176937,CC(C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.30824056,8916 -176938,CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.16580576,18581 -176949,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,0,0.20605238,15423 -176951,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(Cl)c1,0,0.14917484,19863 -176977,CCN1C(=O)CC(c2ccc(OC(C)C)cc2)C1=O,0,0.19530423,16270 -176978,CCCN1CCc2c(sc3nc(SCC)n(-c4ccccc4)c(=O)c23)C1,0,0.38010883,6073 -177014,COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1,0,0.2244508,14084 -177038,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)ccc1O,0,0.14230928,20342 -177061,COC(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.41167656,5080 -177072,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.15831645,19132 -177089,Cc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0,0.4535544,4028 -177091,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1OC,0,0.41965383,4851 -177096,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1,0,0.123717725,21551 -177105,CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O,0,0.18987037,16713 -177138,CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O,0,0.35552093,6903 -177139,CCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)c12)OC(C)(C)CC3,0,0.10527867,22553 -177145,CC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.5606866,2142 -177164,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21,0,0.3796781,6082 -177186,Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc12,0,0.28979003,9850 -177202,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)(C)C,0,0.15369089,19510 -177214,O=c1[nH]c(/C=C\c2cccc(O)c2)nc(O)c1[N+](=O)[O-],0,0.77823603,371 -177257,CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.09341984,23046 -177258,COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.1591049,19073 -177263,COC(=O)/C=C/c1cc(F)ccc1S(=O)(=O)NC(C)(C)C,0,0.5081897,2974 -177265,CCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OCC,0,0.24038589,12920 -177281,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccccc1,0,0.17899773,17558 -177292,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccccc1,0,0.18645225,16976 -177298,COc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(NC(C)=O)c4)nnc3c2c1,0,0.4650748,3781 -177321,Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1,0,0.22345476,14160 -177336,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.31738666,8514 -177342,CC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12,0,0.36722323,6468 -177345,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1ccccc1C(=O)O,0,0.3423655,7467 -177347,O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.19302814,16448 -177352,Cc1cc(OCc2n[nH]c(=S)n2-c2ccccc2)ccc1Cl,0,0.2729125,10838 -177372,COc1ccc2[nH]c(C(=O)O)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1,0,0.53783756,2463 -177381,Cc1c(OCC(=O)N(C)C)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.4249058,4709 -177383,Cc1ccc(N=Nc2cc(C)ccc2O)c(C)c1,0,0.5016586,3100 -177411,COC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.631601,1351 -177424,O=C1CCCCC1Oc1ccc2ccc(=O)oc2c1,0,0.42230836,4767 -177425,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NN)cc1OC,0,0.2044921,15556 -177431,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O,0,0.7702022,399 -177433,CCCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,0,0.31390893,8650 -177435,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.12592569,21408 -177472,COC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O,0,0.73148763,580 -177474,CCC(C)(C)NC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cc1,0,0.1596131,19038 -177481,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2cccc(C)c2)c1,0,0.6499904,1170 -177536,COc1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.27465895,10728 -177538,O/N=C/c1cc2ccccc2n1Cc1ccccc1F,0,0.5297169,2589 -177541,COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C,0,0.4107566,5106 -177556,CC(C)(C)N=Cc1c(O)ccc2oc3c(c12)CCCC3,0,0.45013037,4098 -177564,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.47173452,3662 -177578,COc1ccccc1-c1c(C)oc2c(CN3CCCC(C)C3)c(O)ccc2c1=O,0,0.43009555,4592 -177606,CCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.21310303,14915 -177612,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCC(C)CC2)c1O,0,0.44771138,4157 -177618,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCNC1=O,0,0.21147637,15041 -177641,COc1ccc(CCC(C)NC(=O)CCc2ccccc2)c(OC)c1,0,0.19465032,16315 -177651,O=c1c2ccccc2nc(-c2ccccc2Cl)n1-c1ccc(O)cc1,0,0.5696275,2045 -177652,Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)C(C)CCC4)cc1,0,0.22596318,13976 -177678,O=C(O)c1cccc2cc(-c3ccccc3)oc(=O)c12,0,0.2685985,11114 -177683,COc1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.20301269,15676 -177688,O=C(O)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.20833308,15250 -177700,COc1ccc(-c2nc(C)ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.6644547,1047 -177710,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1O,0,0.34954807,7145 -177718,C=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.11444605,22099 -177727,CC(C)OCCCN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.17991084,17483 -177732,Oc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.19216503,16516 -177737,C[C@]12CCC3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2=O,0,0.22802259,13803 -177759,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.16511415,18631 -177760,COc1cccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)c1,0,0.54394233,2374 -177761,COC(=O)CCCC(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(=O)OC,0,0.10003399,22782 -177775,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C,0,0.19291206,16455 -177785,COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.29579407,9527 -177786,O=c1cc(-c2ccccc2)c2cc(Cl)ccc2[nH]1,0,0.6361467,1311 -177799,C/C=C(\C)C(=O)OC(C)(C)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.33795685,7643 -177817,O=C(O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3,0,0.22484787,14046 -177821,CCOC(=O)c1c(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])sc2c1CCCC2,0,0.19175991,16558 -177841,C[C@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CCO)O2,0,0.1496141,19836 -177867,CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.17057124,18209 -177869,FC(F)(F)c1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.19603902,16217 -177873,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.3528939,7016 -177886,COc1cccc2cc(C(=O)NCCc3ccccc3)c(=O)oc12,0,0.39309028,5651 -177895,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1,0,0.41172382,5076 -177911,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1,0,0.14209458,20359 -177920,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.48983166,3330 -177934,CC1CN(C(=O)/C=C/c2ccc(SC(F)F)cc2)CC(C)O1,0,0.47430477,3610 -177943,CCC(=O)Nc1nnc(/C=C/c2ccccc2)s1,0,0.45086062,4084 -177945,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1,0,0.7217039,643 -177958,COc1cccc(CSc2nnc(-c3ccncc3)n2N)c1,0,0.18549816,17055 -177965,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12,0,0.1570935,19239 -177975,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(Br)o1,0,0.21903789,14464 -177976,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1C,0,0.23199698,13520 -177977,COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1,0,0.64838576,1182 -177982,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O,0,0.66743135,1017 -177999,COc1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(OC)cc3)n2)cc1,0,0.6842229,894 -178010,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)O,0,0.13180733,21039 -178012,Cc1cc(NC2CCCC2)n2ncc(-c3ccccc3)c2n1,0,0.5688433,2050 -178015,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,0,0.29683265,9478 -178016,COCCCNC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2,0,0.23209527,13515 -178019,COc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.5927313,1762 -178024,C[C@@H]1NC(=O)N(CCCn2ccnc2)C1=O,0,0.2114816,15040 -178028,Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1C,0,0.2584976,11723 -178042,CCCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.38309932,5980 -178072,CCOC(=O)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.20201713,15750 -178074,C#C[C@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C)C(=O)NC(CCSC)C(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.10815542,22406 -178082,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.3898621,5764 -178089,COc1c2occc2c(OC(C)=O)c2c(=O)cc(C)oc12,0,0.43163985,4548 -178094,COn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.513453,2884 -178106,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1,0,0.21931814,14448 -178109,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1,0,0.49136564,3302 -178113,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1,0,0.123658285,21554 -178137,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1C1CC1,0,0.3023844,9220 -178140,COC(=O)C(C)NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.11662057,21963 -178142,COC(=O)[C@H](Cc1ccccc1)NC(=O)C1(OC(C)=O)CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1,0,0.15017316,19791 -178161,COC(=O)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C,0,0.066922024,23764 -178168,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N23)c(OC)c1,0,0.2675232,11178 -178200,CC(C)CCNc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.17333479,17978 -178207,COc1ccc(CCNc2nc(C)cc(C)c2C#N)cc1OC,0,0.6283674,1388 -178219,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)CCl)cc1,0,0.83569634,186 -178232,COc1ccc(-c2nc(C)ncc2-c2ccccc2)c(O)c1,0,0.564188,2101 -178258,NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1,0,0.15250878,19605 -178280,C=CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.6371476,1298 -178316,O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.42094252,4804 -178318,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.57203966,2015 -178321,COC(C/C=C\[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.18810879,16851 -178323,COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)c1,0,0.13104706,21084 -178331,COc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2OC)cc1,0,0.68556964,884 -178332,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)c(OC)c1,0,0.112220824,22209 -178334,O=c1oc2ccccc2c(CNc2ccccc2)c1[N+](=O)[O-],0,0.52500975,2683 -178344,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccc(OC)cc23)CC1,0,0.3187743,8453 -178367,COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.7093537,713 -178383,CCC(=O)c1cn2c(c1CC)CCC[C@H]2CCO,0,0.20304477,15673 -178390,CC(C)C(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.2507775,12216 -178393,Cc1cc(C)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-],0,0.09696703,22904 -178399,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C(=O)O)C(C)O)CC[C@]4(C)C3CC[C@@]21C,0,0.14480823,20166 -178402,Cn1c(/C=C/c2ccccc2)nc2ccccc2c1=O,0,0.8370403,182 -178444,O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCNCC1,0,0.09785361,22872 -178466,CCOc1ccccc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.1074677,22446 -178479,CCC1(C)Cc2ccccc2-c2nc(NN)[nH]c(=O)c21,0,0.55655056,2189 -178487,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12,0,0.5018517,3099 -178501,Cc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1,0,0.83259946,195 -178530,CCN1CCCC1CNC(=O)c1cc2c(OC)c(OC)c(OC)cc2[nH]1,0,0.45717803,3942 -178571,COCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.21052374,15113 -178596,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2,0,0.25807986,11756 -178605,COc1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.31989315,8398 -178606,COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)/C=C/c3ccc(O)c(OC)c3)c2c1,0,0.34945592,7152 -178609,CN(C)C(CNC(=O)c1ccc(Br)cc1)c1ccco1,0,0.19279511,16465 -178631,O=C(O)COCC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.15310737,19558 -178640,COCCNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.23693645,13139 -178662,CCc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.48643446,3385 -178670,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.62374353,1438 -178685,COc1cc(/C=N/n2nnnc2N)ccc1OC(C)C,0,0.21810119,14524 -178687,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,0,0.4314831,4553 -178700,C=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.44145653,4323 -178725,CCN1CCCC1CNC(=O)c1cc2cc(OC)c(OC)cc2[nH]1,0,0.30362138,9155 -178740,COc1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1OC,0,0.18597865,17018 -178742,Cc1c(CC(=O)NC(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.25423223,12005 -178755,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3O)C2=O)cc1OC,0,0.38892105,5789 -178765,Nc1nc(Nc2ccccc2F)nc(NC2CCCCC2)c1[N+](=O)[O-],0,0.5018715,3098 -178793,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)[C@H]21,0,0.21533126,14737 -178795,COC(=O)c1ccc2nc(C3CCCCC3)c3c(c2c1)CCC3,0,0.39959148,5463 -178812,CN1CCc2c(sc3nc(NCCO)n(-c4cccc(Cl)c4)c(=O)c23)C1,0,0.42395836,4734 -178814,COc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.23806743,13068 -178823,COc1ccc(-c2noc3c2-c2nc(-c4ccc(Br)cc4)sc2CC3)cc1,0,0.7211569,650 -178830,O=c1c2ccccc2oc2ccc(C#CC3(O)CCCCC3)cc12,0,0.53277737,2532 -178831,CC(C)(C)c1cc(N2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.5276534,2634 -178843,O=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.64979446,1172 -178848,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccnc2)=NO1,0,0.2719778,10895 -178850,CC1CC(C)CN(c2oc(-c3ccccc3F)nc2C#N)C1,0,0.24262404,12758 -178857,O=C(NCCCN1CCOCC1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCN1CCOCC1,0,0.13908078,20573 -178860,CC(C)Oc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.29376957,9643 -178863,CC(C)Oc1ccc(CCC(=O)NNC(=O)c2ccccc2C(=O)O)cc1,0,0.09115742,23127 -178865,COc1ccc(-c2coc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1,0,0.51075053,2928 -178874,O=C(Nc1cccnc1Cl)c1cc2ccccc2o1,0,0.39408764,5627 -178882,COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4OC)cnn23)cc1OC,0,0.6352829,1317 -178889,Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.47201377,3655 -178893,NC(=O)c1c(N)sc2c1CCCC2,0,0.21860403,14492 -178900,Cc1ccccc1-c1nc(C#N)c(N2CCCCC2)o1,0,0.2244311,14086 -178915,O=C(Nc1ccccc1N1CCOCC1)c1cccc2c(Br)cccc12,0,0.5927523,1761 -178917,O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1C=NCCN1CCNCC1,0,0.11174531,22232 -178931,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)o1,0,0.20534328,15481 -178965,Fc1cccc(F)c1-c1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.61015356,1567 -178990,N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1,0,0.21785152,14542 -178995,CCN(Cc1ccccc1)C(=O)c1cc2c(OC)c(OC)c(OC)cc2[nH]1,0,0.5690818,2048 -178996,CN(C)c1ccc(NC(=O)Cc2ccccc2)c2ccccc12,0,0.4052738,5273 -178999,CC(C)c1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.17275183,18024 -179014,COc1ccc(-c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1,0,0.8131121,251 -179031,COc1ccc2c(c1)c(C(=O)C(C)N1CCCCC1)c(C)n2C,0,0.30804247,8924 -179048,COc1ccc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)[nH]c2c1,0,0.55911124,2156 -179061,C=CCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.19824743,16043 -179062,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1Cl,0,0.39021474,5756 -179067,O=C(CC(c1ccccc1)c1ccccc1O)NCCc1ccccc1,0,0.43317345,4504 -179069,O=C(Nc1ccccc1C(=O)NCCc1ccc(O)cc1)c1ccco1,0,0.31030324,8815 -179077,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1cccc(F)c1,0,0.30860645,8891 -179082,COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccccc1,0,0.28918606,9874 -179091,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(Cl)cc2)=NO1,0,0.63071406,1366 -179094,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCC(=O)O,0,0.20574874,15451 -179096,COc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cc1,0,0.81687677,239 -179110,CC(C)(C)c1cc(N2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5897191,1799 -179130,COC(=O)[C@@H]1C[C@]2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC,0,0.33120102,7912 -179135,O=c1c2ccccc2oc2cc(-c3ccc4[nH]ccc4c3)ccc12,1,0.71231467,693 -179142,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)c(C)c1)CC2,0,0.39895508,5482 -179145,COc1ccccc1CN1CC(=O)N2CSC[C@H]2C1=O,0,0.08297299,23408 -179188,OC(CN1CCC(Cc2ccccc2)CC1)C(F)(F)F,0,0.17186205,18098 -179217,COc1cc(CC2C(=O)Nc3ccccc32)cc(C)c1O,0,0.51786643,2811 -179226,COC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.12419404,21519 -179231,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1,0,0.17292015,18013 -179233,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1,0,0.23118408,13579 -179236,CNC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1,0,0.30350238,9165 -179256,Fc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.3715564,6347 -179264,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)cc1,0,0.15391718,19483 -179267,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1,0,0.17131399,18147 -179269,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)cc1,0,0.38032323,6068 -179290,Cc1cccc(C(=O)NC2CCCCCCC2)c1,0,0.21386006,14866 -179298,O=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1,0,0.15841651,19126 -179347,CCN(CC)CCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.42530194,4698 -179362,CCCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.16251828,18831 -179369,COc1cc(OC)cc(C(=O)Nc2ccc(Cn3ccnc3)cc2)c1,0,0.3508873,7091 -179385,CCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.4053084,5272 -179403,Cc1ccc(S(=O)(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.23347627,13418 -179413,COC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1,0,0.37989926,6077 -179424,CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2,0,0.20096499,15828 -179442,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)SC1=S,0,0.4615708,3856 -179456,COC(=O)C1CN(C(=O)C(C)Oc2ccc(C(C)C)cc2)c2ccccc2O1,0,0.24286169,12740 -179494,COc1ccc(N2CCN(C(=O)c3cc(=O)c4ccc(C)cc4o3)CC2)cc1,0,0.3985435,5499 -179512,O=S(=O)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1,0,0.25384927,12029 -179513,CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.42738056,4651 -179525,O=C(O)c1ccc(-n2nnnc2SCc2ccccc2Br)cc1,0,0.10958823,22333 -179543,CCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.22790761,13815 -179546,CC(CNc1nc2ccccc2n2cnnc12)c1ccccc1,0,0.26806116,11146 -179549,COc1ccc(CNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1,0,0.3798979,6078 -179551,Cc1cc(=O)[nH]c2c1cnn2C(C)c1ccccc1,0,0.45356268,4027 -179553,Cc1nnc2c(NCCC(C)C)nc3ccccc3n12,0,0.30338952,9167 -179557,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1,0,0.3603346,6713 -179558,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.18572251,17045 -179560,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.40624726,5246 -179575,CCOC(=O)CNC(=O)CN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.15440077,19446 -179587,CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O,0,0.041325953,23976 -179611,CCN(CC)c1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1,0,0.5631357,2113 -179614,Cc1cn(CCOc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.29774743,9435 -179617,CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1,0,0.1903834,16673 -179618,Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.28249004,10294 -179633,Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)s1,0,0.30423436,9124 -179647,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(O)c1,0,0.7564189,464 -179660,COC(=O)C1CN(C(=O)COc2ccc(C)c(C)c2)c2ccccc2O1,0,0.13079947,21096 -179673,CSc1ncc(C(=O)Nc2cccc(Cl)c2)c(C)n1,0,0.34204802,7485 -179682,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(=O)O)cc2)cc1,0,0.26913208,11083 -179693,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.110550016,22278 -179697,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1,0,0.47579995,3568 -179718,O=C(O)C1CN(C(=O)c2ccccc2)c2cc(Cl)ccc2O1,0,0.22722138,13877 -179725,CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccccc1,0,0.59214884,1770 -179731,O=C(NCc1ccc(F)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.2152448,14743 -179732,O=C(O)c1cccnc1SCc1cccc(Br)c1,0,0.07208719,23669 -179735,CCOC(=O)N1CCC(Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.14585593,20077 -179741,CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1,0,0.42690533,4661 -179744,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(Cl)c1,0,0.34075007,7538 -179755,Cc1c(C)c2cc3c(C)coc3cc2oc1=O,0,0.60665405,1605 -179760,CCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C,0,0.51425266,2870 -179767,COc1cc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)C2=S)cc(OC)c1OC,0,0.33288044,7852 -179778,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.46396548,3808 -179792,O=C(O)Cn1c(O)c(C2=c3ccccc3=NC2=O)sc1=O,0,0.20503864,15508 -179798,COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1,0,0.30720133,8961 -179818,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.16825011,18403 -179842,COC(=O)C1CN(C(=O)COc2ccccc2C)c2ccccc2O1,0,0.14174797,20376 -179847,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.4346047,4473 -179850,Cc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.22970976,13687 -179851,Cc1nc(CNS(=O)(=O)c2ccc(F)cc2)cs1,0,0.218917,14474 -179852,COCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.32184434,8326 -179854,CCOCCCNC(=O)c1cc2c(s1)-c1ccccc1SC2,0,0.45845482,3923 -179866,Cc1c(C(=O)O)oc2ccc3c(c12)C(O)CC(C)(C)O3,0,0.27406383,10767 -179906,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1,0,0.40167147,5385 -179907,CCCCn1cnc2c(oc3ccccc32)c1=O,0,0.18814032,16849 -179910,CCCCNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.22283535,14204 -179911,CN(C)CCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21,0,0.24209633,12795 -179933,Cc1cc2oc(C(=O)NCc3ccccc3)cc(=O)c2cc1C,1,0.3253095,8167 -179937,COc1ccc(Br)cc1CNC(=O)Cc1cccs1,0,0.2179698,14534 -179958,CC(C)[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0,0.16719481,18498 -179974,CCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O,0,0.29022214,9828 -179990,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O,0,0.2937593,9644 -179994,N#CCC(=O)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12,0,0.80303854,278 -179996,C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1,1,0.7260536,614 -179999,COc1ccc2cc(C(=O)NCCc3ccccc3)[nH]c2c1,0,0.39191303,5694 -180004,Cc1cc(C)c2c(c1)c1nnc(SCCN3CCOCC3)nc1n2C,0,0.34247407,7459 -180020,C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCOCC1,0,0.523681,2704 -180033,CCC(C(=O)NCCc1c[nH]c2ccc(C)cc12)c1ccccc1,0,0.44872898,4132 -180043,COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O,0,0.6057429,1615 -180054,COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.19707844,16139 -180065,CCn1cc(C(=O)N[C@H](C(=O)NCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.21485487,14774 -180068,Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3Cl)c2n1,0,0.584198,1877 -180073,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c12)OC(C)(C)CC3,0,0.061037436,23843 -180076,CCN1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.43799376,4395 -180081,COc1cccc2[nH]c(C(=O)NCCc3ccccc3)cc12,0,0.4252242,4701 -180095,CCCC(=O)Nc1c(-c2cccc(C)c2)c(=O)c2ccccc2n1C,0,0.44808763,4146 -180098,C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.20152557,15786 -180123,CCCc1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.36603555,6511 -180126,CC(C)CNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.13815084,20636 -180147,Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCO)c12,0,0.49210286,3290 -180148,CCn1cc(C(=O)N[C@H](C(=O)NCCCOC)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.2329793,13459 -180156,Cc1nnc2sc(-c3ccc(N(C)C)cc3)nn2c1=O,0,0.35189387,7051 -180167,S=c1nc2ccccc2c2nc(-c3ccccc3Cl)[nH]n12,0,0.6483211,1183 -180181,COc1ccccc1C1c2ccc3ccccc3c2Oc2ncn(CCCO)c(=N)c21,0,0.8595548,128 -180182,COc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1OC,0,0.57686055,1960 -180184,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21,0,0.12924032,21189 -180187,C=CCOc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.5160571,2835 -180228,COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1,0,0.337486,7663 -180232,Cn1c(=O)[nH]c2c(nc(-c3ccc(Cl)cc3)n2C)c1=O,0,0.3108366,8784 -180233,Cc1nc(NC(=O)c2ccccc2O)sc1C,0,0.57811487,1947 -180249,COc1ccc(/C=N/NC(=O)CC#N)cc1Oc1nc(Cl)ncc1F,0,0.504777,3055 -180253,Cc1ccc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)cc1,0,0.6265895,1406 -180270,O=C(O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.29687956,9476 -180291,CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.22468352,14063 -180292,COCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.31117615,8767 -180299,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1,0,0.15744525,19210 -180310,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.12507294,21463 -180311,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.24203718,12801 -180326,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc([N+](=O)[O-])cc1,0,0.6181305,1482 -180328,O=C(N/N=C/c1ccc(O)cc1)c1cncc(Br)c1,0,0.6780282,945 -180335,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.25170186,12145 -180353,Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C,0,0.4240152,4733 -180359,Cc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.11198134,22222 -180372,O=C1C(=O)N(CCO)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.29972148,9348 -180387,CC1=C([N+](=O)[O-])C(c2ccc(O)c(O)c2)NC(=O)N1,0,0.47586557,3566 -180388,O=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.14921176,19859 -180389,COc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.2207104,14347 -180395,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0,0.5189815,2798 -180397,NC(=O)COc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.11090458,22264 -180400,Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)nc21,0,0.16914615,18327 -180403,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1,0,0.3108647,8783 -180414,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(F)cc2)cc1,0,0.1604944,18970 -180422,CCN(CC)CC(=O)Nc1sc(C)cc1C(=O)c1ccccc1,0,0.24157587,12836 -180426,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.23607804,13192 -180428,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1,0,0.24474168,12635 -180429,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.32963818,7980 -180469,CCN1CCN(c2ncnc3sc4c(c23)CCC(C)C4)CC1,0,0.41483855,4995 -180481,CCCn1c2ccc(C)cc2c2n[nH]c(=S)nc21,1,0.55165625,2266 -180489,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1,0,0.25642282,11857 -180491,COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.2967509,9484 -180503,Cc1nc2ccccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.47412178,3612 -180506,O=C(Nn1cnnc1)c1cc(Cl)cc(Cl)c1,0,0.2867376,10028 -180510,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.1786171,17585 -180535,CC(=O)Nc1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]c1=O,0,0.83100015,201 -180537,COc1ccc(-c2csc(Nc3ncccn3)n2)cc1C,0,0.55568606,2198 -180540,O=C1C2C3C=CC(C2C(=O)N1CCO)C1C(=O)N(CCO)C(=O)C31,0,0.15865901,19110 -180544,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2ncnc2N1,0,0.4059779,5250 -180549,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Cl)cc1,1,0.72055006,653 -180557,Nc1cc(N)cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.67341226,973 -180572,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1,0,0.2838556,10210 -180583,N#C/C(=C\c1ccc(O)cc1)C(=O)NCc1ccccc1,0,0.6001465,1682 -180586,COC(=O)Nc1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.4371703,4412 -180587,CC(C)OC(=O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.24490336,12618 -180588,CC(C)NC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.18761854,16877 -180594,Cc1nn2cnnc2c(C)c1Cc1ccc(Cl)cc1,0,0.18234988,17321 -180602,FC(F)(F)c1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.21050121,15115 -180609,O=C1c2ccccc2CN1C(CO)c1ccccc1,0,0.31583717,8566 -180625,CCNC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.32892102,8019 -180626,N#CCc1nn(Cc2ccc(F)cc2)c(=O)c2ccccc12,0,0.4640727,3806 -180633,NNC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,0,0.30184194,9241 -180640,CCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.39472485,5609 -180643,O=C1Nc2cc(Br)ccc2C1(O)c1ccccc1O,0,0.78661126,335 -180645,CN1CC(C(=O)c2ccccc2)C(c2ccccc2)C1,0,0.27025622,11001 -180662,Nc1ccc(Oc2ncccn2)c(Cl)c1,0,0.3974986,5539 -180667,Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)cc1,0,0.5178139,2813 -180689,Cc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1,0,0.14384732,20241 -180696,NC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1,0,0.2116998,15018 -180700,CN(C(=O)C(C)(C)C)C1c2c(ccc3ccccc23)OCC1CO,0,0.3797639,6079 -180701,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccc(F)cc1,0,0.56658995,2073 -180747,CNC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.39875486,5491 -180753,COc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,0,0.4482044,4142 -180756,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccc(Cl)cc2)cc1,0,0.27254203,10859 -180763,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.5836221,1879 -180787,Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1,0,0.45963687,3892 -180788,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Br)cc1,0,0.17018515,18232 -180790,CCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O,0,0.33604753,7723 -180794,COC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,1,0.4038767,5310 -180797,CSCc1cc(N(C)c2ccccc2)nc(-c2ccccc2)n1,0,0.35404867,6972 -180800,CCOC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1,0,0.30773693,8940 -180810,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,0.32665816,8112 -180816,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CS(=O)C2,0,0.25060847,12233 -180827,O=C(O)c1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.13283819,20969 -180841,CN1CC(=O)Nc2ccccc2C1=O,0,0.38639405,5871 -180848,COc1ccc(CNc2nc(Cl)c(C#N)s2)cc1,0,0.5306877,2566 -180853,Clc1c2c(nc3ccccc13)CCC2,0,0.5204894,2771 -180859,CC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.15808797,19151 -180872,Cc1cccc(Cn2c(-c3ccc[nH]c3=O)nc3ccccc32)c1,0,0.586591,1847 -180874,Cc1cc2nc(-c3ccc(=O)[nH]c3)n(Cc3ccccc3)c2cc1C,0,0.6567915,1105 -180883,O=C(CS(=O)c1ccc(F)cc1)N1CCOCC1,0,0.12498906,21468 -180895,CCCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.31006125,8825 -180899,Nc1c(-c2cccc(Cl)c2)cnn1-c1ccccc1,0,0.54495,2366 -180904,O=c1cc(Cl)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.558818,2160 -180906,O=C(O)c1c(C(=O)O)c(-c2ccc(F)cc2)n2c1CCC2,0,0.16930728,18314 -180919,Cc1[nH]c(C(=O)O)c(C#N)c1C(=O)c1ccccc1,0,0.3804666,6063 -180925,CN(C)CCCNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,0,0.43980554,4356 -180928,O=C(Nn1cnnc1)c1ccc(F)cc1,0,0.25425288,12004 -180934,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CSC2,0,0.3765208,6188 -180936,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,0,0.42855993,4627 -180937,Cc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2)cc1,0,0.24139793,12859 -180942,CC(=O)Nc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.5478926,2317 -180951,O=C(c1cnn(-c2ccccc2)c1)c1cc(F)ccc1O,0,0.5090547,2963 -180952,CCOC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl,0,0.6109861,1559 -180986,Clc1ccc(Cn2ccc3ccccc32)cn1,0,0.36372158,6587 -180997,c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3909146,5737 -181012,CN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1,0,0.15443817,19440 -181017,COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC,0,0.58980566,1798 -181024,Cc1ccc(C(C)C)c(Oc2cnccn2)c1,0,0.40008318,5446 -181052,Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1,0,0.33156756,7898 -181073,O=C(Cn1nc(Br)nc1Br)c1ccccc1,0,0.254615,11979 -181075,CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.28266898,10284 -181078,Cc1cc(O)c(C2(O)C(=O)Nc3cc(Br)ccc32)cc1C,0,0.7806644,358 -181088,O=C(O)CN1C(=O)C(=O)N(Cc2cccc(F)c2)C1=O,0,0.09096132,23140 -181106,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.2817017,10328 -181110,O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.40366697,5326 -181111,Cn1c(=O)c(C(=O)CBr)nn(-c2ccc(F)cc2F)c1=O,0,0.1874157,16892 -181117,N#CC(C#N)=Cc1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.4538248,4016 -181166,Cc1ccc(-c2ccnc3cc(C)nn23)cc1,0,0.468503,3717 -181178,O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1,0,0.25222936,12120 -181190,CC(C)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.15644296,19280 -181193,CC(C)OC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1,0,0.16309467,18791 -181198,CCOC(=O)CSc1nnc(NC(=O)CN2CCCCC2)s1,0,0.100125834,22779 -181222,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.47927532,3504 -181224,CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)c2ccc(F)cc2)CC1,0,0.13779956,20657 -181226,Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1,0,0.22862186,13762 -181231,CC1C(=O)N(Cc2cccc(F)c2)c2ccccc2N1C(=O)c1ccccc1,0,0.22434472,14091 -181234,Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1O,0,0.4070708,5220 -181254,Cc1cccc(C)c1N1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.5386949,2451 -181262,Cc1ccc(C(O)CCc2ccc(N)cc2)cc1,0,0.38366157,5956 -181273,COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.36328027,6603 -181275,O=C(O)CC(c1ccc(Br)cc1)N1Cc2ccccc2C1=O,0,0.15858501,19113 -181282,CCOC(=O)C1CN(S(=O)(=O)c2cc(OC)ccc2OC)C1,0,0.18963288,16730 -181296,COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1OC,0,0.21168125,15022 -181308,C=CCn1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1=O,0,0.41685158,4935 -181324,O=C(O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,0,0.20616654,15416 -181350,Cn1c(CO)cnc1SCC(=O)c1ccc(F)cc1,0,0.23717059,13125 -181363,C=CCn1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1=O,0,0.38356233,5962 -181366,COCc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)OC,0,0.46162337,3855 -181374,Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)nc2Cl)c1,0,0.6115988,1550 -181416,CNC(=O)/C=C/c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C,0,0.5471191,2333 -181417,COc1ccc(NC(=O)c2ccc(Cl)cc2)c[n+]1[O-],0,0.37877545,6126 -181427,Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1,0,0.21712138,14595 -181451,CNC(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1,0,0.37400448,6276 -181462,CC1C(=O)N(Cc2ccccc2F)c2ccccc2N1C(=O)c1c(F)cccc1F,0,0.35256484,7026 -181481,N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,0,0.44835666,4140 -181514,CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21,0,0.37778875,6146 -181518,Cc1ccc(/C=C2/NC(=O)[C@H](C)NC2=O)cc1,0,0.5161517,2831 -181524,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21,0,0.4242709,4727 -181532,CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1,0,0.297148,9463 -181548,COc1ccc(C(CC(=O)O)N2C(=O)CCC2=O)cc1,0,0.10692551,22474 -181549,CC(C(=O)NCc1ccccc1)n1cc([N+](=O)[O-])cn1,0,0.22915882,13728 -181559,COc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O,0,0.5555285,2203 -181580,CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1,0,0.3054075,9062 -181586,N/C(=N\O)c1cn(Cc2ccccc2Cl)c2ccccc12,0,0.41852233,4886 -181589,COc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)cc1,0,0.6241132,1436 -181598,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.1862995,16987 -181600,Cn1cnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.35819563,6799 -181610,Cc1ccc2c(c1)c1ncnc(N(C)C)c1n2C,0,0.49000618,3323 -181631,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccccn2)cc1,0,0.27687064,10607 -181643,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.1317112,21047 -181647,COc1cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)cc(OC)c1OC,0,0.35744622,6828 -181658,Cc1cccc(C2NC(c3cccc(C)c3)C(C)C(=O)C2C)c1,0,0.3469796,7271 -181679,COc1cc2c(cc1OC)CN(C(=O)c1cc(Cl)nc(Cl)c1)CC2,0,0.6638355,1051 -181684,FC(F)(F)c1ccc(Cl)c(-n2c(-c3ccco3)n[nH]c2=S)c1,0,0.36892474,6427 -181718,COc1cc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2cc1OC,0,0.42828387,4633 -181734,Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1,0,0.30576968,9040 -181770,COc1cc(OC)cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1,0,0.30392408,9140 -181777,CCOc1cc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)cc(OCC)c1OCC,0,0.20823976,15259 -181789,CCOC(=O)CNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12,0,0.41534704,4980 -181791,Cc1ccccc1/C=C1\C(=O)Nc2ccc(F)cc21,0,0.71259975,689 -181792,Cn1cc(CC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.25923327,11682 -181794,O=c1[nH]c2ccc(NCc3ccc(OCc4ccccc4Cl)cc3)cc2[nH]1,0,0.5666857,2071 -181810,CN(C)S(=O)(=O)Nc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.19925013,15954 -181835,CN1C=Nc2cccc3cccc1c23,0,0.43649665,4428 -181837,COCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.26657075,11235 -181840,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.57974297,1928 -181870,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1Cl,0,0.29203328,9737 -181877,CC(=O)c1c(C)[nH]c(C(=O)N2CC(C)CC(C)C2)c1C,0,0.35658467,6865 -181896,CCOc1ccccc1N(C)C(=O)c1cn(C)c(=O)c2ccccc12,0,0.38180023,6015 -181897,COc1ccc(-c2noc(=O)n2Cc2ccccc2Cl)cc1,0,0.531479,2554 -181912,CCOc1cc(-c2nc3n(c(=O)c2C#N)CCS3)ccc1O,0,0.5400045,2429 -181918,Cc1sc(N)nc1-c1c(C)n(C)c2ccccc12,0,0.36049154,6705 -181923,COc1cc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c(OC)c1OC,0,0.5142578,2869 -181951,Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.18443926,17144 -181952,CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1,0,0.5378106,2465 -181959,CCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.2617403,11528 -181961,CCN1CCCC1CNC(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.24401662,12685 -181963,Cc1ccc([N+](=O)[O-])cc1N=C1C(=O)Nc2ccccc21,0,0.7549166,473 -181966,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.20603055,15426 -181969,Cc1[nH]c2ccccc2c1-c1nc(N)sc1C,0,0.45279163,4044 -181975,CC(O)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.14899313,19873 -181992,Nc1nc(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1,0,0.29054502,9811 -181997,CCN1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1,0,0.18235914,17319 -182005,CCOc1ccc2[nH]c(C(=O)N/N=C/c3ccc(OC)cc3)cc2c1,1,0.8222362,221 -182016,CCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc12,1,0.29064196,9806 -182025,COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.16640659,18547 -182026,CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.3182976,8470 -182035,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)NCC(C)O)c(C)c32)c1C,0,0.28530884,10108 -182069,CSCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,1,0.41664505,4943 -182086,Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1,1,0.8830332,92 -182099,COc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.4171196,4928 -182103,CC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1,0,0.32711244,8096 -182117,CNC(=S)N1CCN(CCN=Cc2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)CC1,0,0.09367719,23038 -182126,Cc1ccc2[nH]c(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(C)c2c1,0,0.71826535,663 -182133,C=CCN1C(=O)N(CC=C)c2cccc3cccc1c23,0,0.56188655,2127 -182135,COc1ccc(OC)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.5849414,1866 -182146,CCCN(CCC)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1,0,0.36926234,6415 -182147,CCC(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.24427988,12676 -182162,COc1ccc(Cc2nnc(NN)[nH]c2=O)cc1OC,0,0.3105801,8797 -182164,COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1,0,0.3678224,6454 -182186,CCOc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.44511354,4215 -182187,N#Cc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.32969487,7974 -182188,COc1ccccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.5079148,2979 -182196,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCc2ccncc2)c1C,0,0.32199088,8321 -182203,Cc1ccc(C(C)(C)C)c(SCC(=O)Nc2nnc(C)s2)c1,0,0.1866688,16961 -182205,CC(C)Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.20596418,15432 -182215,CC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1,0,0.39993456,5453 -182218,O=C1CN(C(=O)c2ccccc2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.40426502,5297 -182260,Nc1nc(NCCO)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.44991183,4102 -182268,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12,0,0.21641667,14647 -182271,Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(=O)o1,0,0.89173156,79 -182289,CCOc1ccc2[nH]c3c(NCCO)ncnc3c2c1,0,0.45154992,4069 -182301,COc1ccccc1/C=C1\SC(N2CCC(C)CC2)=NC1=O,0,0.50537795,3039 -182316,Cc1ccc(-n2[nH]c(C)c(/C=N/NC(=O)c3ccc(O)cc3O)c2=O)cc1,1,0.739,545 -182339,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)(C)C3)c2c1,0,0.14911671,19868 -182344,COc1cccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)c1O,0,0.64986783,1171 -182373,COc1ccccc1/C=C1\CCC(C2CCCC2)C1=O,0,0.33770552,7653 -182374,O=S(=O)(NCCc1ccncc1)c1ccc(F)cc1,0,0.21435723,14813 -182376,COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.42857122,4626 -182395,COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.24039747,12918 -182405,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)c1,0,0.384055,5941 -182415,CCOC(CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C)OCC,0,0.27368307,10785 -182445,CCOCCCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1,0,0.6479129,1190 -182455,CCCn1cnc2cc(NCc3ccc(Br)cc3)ccc21,0,0.43801722,4394 -182469,C=C(C)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.15467611,19417 -182478,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.84523565,160 -182480,CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O,0,0.14892039,19878 -182489,COc1ccc2[nH]cc(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1,0,0.25203523,12128 -182494,COc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.1379773,20647 -182513,CCOC(=O)C1CCN(CC(=O)c2c(C)n(C)c3ccc(OC)cc23)CC1,0,0.09519423,22974 -182515,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.2523888,12110 -182518,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(Br)c1,0,0.24626704,12529 -182530,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2)cc1,0,0.40926403,5159 -182531,O=C(NC1CC1)c1c(O)c2ccccc2[nH]c1=O,0,0.3310341,7920 -182549,CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O,0,0.13986105,20527 -182552,CCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.18874681,16791 -182557,CCc1nc2cccnc2n1-c1ccc(C(=O)O)cc1,0,0.22081469,14339 -182604,O=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)c1ccccc1,0,0.2750096,10709 -182613,CCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,0,0.22473614,14059 -182629,CN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1,0,0.20061307,15861 -182639,CCOc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.16848123,18385 -182641,CCn1cc(CCCC(=O)NCc2cccnc2)c2ccccc21,0,0.25859943,11714 -182662,CCOC(=O)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cc1F,0,0.51072407,2929 -182709,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(C)c1,0,0.5427341,2391 -182712,COCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.36113027,6680 -182717,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cc(OC)ccc1OC,0,0.304981,9080 -182719,O=C(Nc1ccc(F)cc1)c1cncs1,0,0.24794532,12402 -182729,O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCCCC1,0,0.2797115,10441 -182733,COc1ccc(/C=C2/C(=O)C(C)(C(C)C)CCC2C)cc1,0,0.48715374,3375 -182739,CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.3857535,5883 -182746,COc1ccc(C(=O)CCC(=O)NCCc2ccccc2F)cc1,0,0.06801397,23753 -182751,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N(CC)CC)cc3c2C)CC1,0,0.12431071,21511 -182781,CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CCCC2=O,0,0.45221752,4055 -182792,CN1CCN(CCNC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.1955775,16247 -182825,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(OC)cc1OC,0,0.52785105,2629 -182885,O=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.609887,1569 -182890,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1Cl,0,0.50864524,2967 -182919,Cn1c(C(=O)c2ccccc2)nc2ccccc21,0,0.5748885,1985 -182920,C=CCOc1cccc(/C=N/NC(=O)CN2CCCCC2)c1,0,0.41028056,5130 -182924,Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,0,0.13752297,20679 -182942,O=C(Nn1cnc2ccccc2c1=O)c1c(F)cccc1F,0,0.14913858,19866 -182949,COc1cccc(NC(=O)c2cncs2)c1,0,0.27254623,10857 -182954,CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.2807049,10376 -182987,CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)CC(O)COc1ccc(CC(N)=O)cc1,0,0.18266091,17296 -182994,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.6925805,830 -183012,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCC(OC)OC)cc21,0,0.21851866,14500 -183013,COC(CNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)OC,0,0.18138993,17389 -183014,CCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.17519075,17859 -183022,CC1=C(C(=O)OCCBr)C(c2cccc3ccccc23)NC(=O)N1,0,0.29709303,9466 -183052,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1F,0,0.27053967,10984 -183079,Oc1ccc(Br)cc1/C=N/Nc1ccccn1,1,0.87338346,109 -183080,COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1O,0,0.6405678,1268 -183099,COC(=O)C1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.2992997,9367 -183101,Cc1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1,0,0.6951822,809 -183102,CN1C(=O)NC(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O,0,0.26580665,11275 -183120,CCN(CC)CCOc1nnc(-c2ccc(OC)cc2)c2ccccc12,0,0.44491088,4223 -183131,CCCCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.301238,9268 -183168,COc1ccccc1N=Nc1ccc(O)c2ncccc12,0,0.8989325,64 -183184,COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Cl)c1OC,1,0.76225173,436 -183199,CCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.17749679,17688 -183218,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1,0,0.20075126,15844 -183226,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(Cl)cc1,0,0.38766855,5830 -183228,C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O,0,0.6098465,1570 -183234,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.17076203,18198 -183235,CCCCN(C)C(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.08678883,23289 -183240,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.24802113,12397 -183242,COC(=O)NCCc1cc(OC)c(OC)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.31291023,8694 -183259,CCCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.25736335,11804 -183266,Cc1cccn2c(=O)c3cc(C(=O)NCCCOC(C)C)sc3nc12,0,0.5740921,1994 -183270,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NCCC(C)C)cc12,0,0.46249473,3838 -183271,CCOc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.37566665,6222 -183275,COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.12986396,21156 -183285,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1,0,0.51110315,2923 -183286,CSc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.24432023,12671 -183293,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21,0,0.21460822,14792 -183298,Cc1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,0,0.13674836,20736 -183315,COc1cccc(C(=O)CC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2C)c1,0,0.39178577,5701 -183318,CN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21,0,0.66714704,1022 -183321,CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.44657645,4177 -183332,NC(=S)NN=C(c1ccccc1)c1ccccc1,0,0.7047151,744 -183333,Cc1cc(F)ccc1S(=O)(=O)NCC1CC2CCC1C2,0,0.12617192,21389 -183338,CC(C)(C)c1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.3012595,9266 -183343,COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1,0,0.21888915,14476 -183351,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)CC1,0,0.44631973,4184 -183355,O=S(=O)(c1ccc(F)cc1)N1CCCN(Cc2c(F)cccc2F)CC1,0,0.22639997,13934 -183368,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O,0,0.27811086,10527 -183400,CCN(CC)CCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12,0,0.6937109,823 -183411,Cc1nn(C(C)(C)C)c(OC(=O)CC(C)C)c1S(=O)(=O)c1ccccc1,0,0.16336885,18773 -183421,COCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2C1=O,0,0.2675663,11174 -183430,CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.40964994,5149 -183453,O=C1Nc2ccccc2/C1=C/c1ccccc1Cl,0,0.8044968,272 -183465,COc1ccc(N2CCN(CCNC(=O)Nc3ccc(C)cc3Cl)CC2)cc1,0,0.29045913,9819 -183479,CC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.33982608,7568 -183489,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1,0,0.24440932,12655 -183502,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC(C)CC)cc1OC,0,0.13178968,21041 -183516,COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.4266126,4669 -183523,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1C,0,0.22403981,14114 -183536,CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.13674138,20737 -183544,Cc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C=NS2(=O)=O,0,0.34975785,7137 -183554,COc1ccc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc1OC,0,0.29097772,9789 -183572,COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1,0,0.48371196,3430 -183574,CCc1cccc(NC(=S)N(CCOC)C2CCN(C(C)=O)CC2)c1,0,0.15785296,19177 -183576,COC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.51782405,2812 -183579,COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1,0,0.3245305,8206 -183603,CCOc1ccc(NC(=O)CCn2ccnc2)cc1,0,0.18747844,16885 -183610,COC(=O)Cn1c2ccc(C)cc2c2nc3ccccc3nc21,0,0.6793984,932 -183620,O=C(CC(=O)Nc1ccccc1F)Nc1ccccc1F,0,0.13257256,20996 -183636,Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.36824283,6446 -183658,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1,0,0.21454443,14800 -183660,COc1cccc(Cn2nc3c4cc(F)ccc4n(Cc4ccc(F)cc4)cc-3c2=O)c1,0,0.44199878,4302 -183663,Cc1nc(C)n(C)c(=O)c1-c1ccccc1,0,0.42797518,4640 -183668,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.28926715,9870 -183679,CCN(CCO)c1ncnc2onc(-c3ccc(F)cc3)c12,0,0.47871187,3513 -183681,COc1ccccc1-n1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21,0,0.4745174,3600 -183696,CSc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.36365554,6591 -183701,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.19572231,16241 -183702,CCc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.16418265,18713 -183712,COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1,0,0.31128246,8760 -183723,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.2880161,9952 -183726,O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccc(F)cc1Cl,0,0.5990534,1694 -183729,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1,0,0.39015788,5758 -183750,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.46212226,3846 -183751,CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1,0,0.42160276,4787 -183755,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.09852824,22838 -183761,CN(C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.28883928,9901 -183780,CCOc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.2171901,14591 -183786,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CC[C@H]12)C[C@H]4O,0,0.3414365,7506 -183792,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC,0,0.232101,13514 -183813,CCOc1ccc(NC(=S)N(CCOC)C2CCN(C(C)C)CC2)cc1,0,0.35039368,7114 -183814,CCCCCCCNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.5039103,3063 -183827,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(C(C)C)cc2)cc1,0,0.30092102,9275 -183834,CCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.13986711,20525 -183840,CCN1C[C@]2(C)CC[C@H](OC)[C@]34C2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)C5[C@H]2OC)[C@@H]14,0,0.23001064,13667 -183847,CC(NC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1ccccc1,0,0.14142399,20403 -183861,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1cccc(O)c1,0,0.477265,3544 -183863,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccccc1,0,0.20752124,15308 -183864,CCCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CCC)C1)Cc1ccccc1,0,0.14183937,20372 -183879,COCCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.18371423,17205 -183899,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCC(C)C,0,0.11690525,21945 -183924,CCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.2891026,9880 -183931,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1,0,0.39746353,5540 -183939,COc1ccc(-c2nnc3cccc(Cl)n23)c(OC)c1,0,0.35200733,7044 -183945,COc1ccc(CCC(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.18751942,16883 -183960,O=[N+]([O-])CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.36099523,6687 -183973,COc1ccc(C2Nc3ccccc3C(=O)N2NC(C)=O)c(OC)c1,0,0.44728026,4165 -183974,CCOC(=O)c1c(C)n(CC)c2c1cc(O)c1ccccc12,0,0.43256247,4522 -183984,O=[N+]([O-])c1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1,0,0.6525452,1144 -183992,CCN(CC)CCCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.11525978,22057 -184011,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(C)c(F)c3)CC2)c1,0,0.42434517,4722 -184022,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c1=O,0,0.13509208,20852 -184032,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.14378263,20246 -184041,CCc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.25539228,11920 -184051,O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1,0,0.1916438,16569 -184075,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CO,0,0.18083443,17429 -184078,Cc1ccc(CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)cc1,0,0.23367675,13403 -184080,CCC(C)(C)NS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.3379998,7638 -184087,COc1ccccc1Cn1c(=S)[nH]c2ccc(F)cc2c1=O,0,0.30688864,8979 -184092,CCOC(=O)Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.26532012,11300 -184095,C=CCn1cccc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.34991425,7134 -184099,COc1ccc(Oc2coc3cc(OC(C)C(=O)O)ccc3c2=O)cc1,0,0.44512817,4214 -184102,COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.4169706,4932 -184104,Cc1ccc(C)c(Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1,0,0.5073056,2994 -184106,CCC(C)NC(=O)c1ccc(CSCc2ccccc2Cl)o1,0,0.15437657,19448 -184118,Cc1ccc(C)c(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)c1,0,0.53939927,2439 -184135,COc1cc(C=O)ccc1OC(=O)N1CCOCC1,0,0.33231696,7869 -184141,COc1cc(NC(=O)c2cc(C)no2)c(OC)cc1Cl,0,0.32372558,8241 -184201,S=c1nc(NCc2cccc(Cl)c2)c2ccccc2[nH]1,0,0.4416136,4319 -184224,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccs1,0,0.3584396,6789 -184227,Cn1c(=O)n(C)c2cc(C(=O)Nc3ccc(Br)cc3)ccc21,0,0.17357898,17962 -184229,CC(C)(C)c1cc(C(=O)CCN2CCOCC2)cc(C(C)(C)C)c1O,0,0.26242158,11484 -184230,CCCCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.23518677,13263 -184241,CCNC(=O)CC1C(=O)N(c2cccc(C)c2)C(=O)N1CCC(C)C,0,0.07877298,23524 -184253,CSCCC1NC(=S)N(Cc2ccccc2)C1=O,0,0.25121176,12182 -184260,CC1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.096728,22914 -184265,CCCCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.45045862,4090 -184266,COc1ccc(OC)c(C2=NOC(C(=O)NCc3cccnc3)C2)c1,0,0.41425073,5011 -184269,Cc1noc(C(=O)Nc2ccc(F)c(Cl)c2)c1Cl,0,0.26436874,11371 -184270,COc1ccc(Cl)cc1NC(=O)c1cc(C)no1,0,0.3042393,9123 -184287,CCC(C(=O)OC)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.24471582,12639 -184295,CCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.2664836,11241 -184303,COc1ccccc1NC(=O)CC(=O)c1ccccc1,0,0.17395683,17936 -184309,O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12,0,0.6287193,1385 -184312,O=C(NCCOc1ccccc1)c1ccccc1Cl,0,0.2868428,10023 -184320,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.49178404,3298 -184324,COc1ccc(NC(=O)CCn2ccnc2)c(OC)c1,0,0.09101623,23138 -184342,CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1,0,0.9210797,46 -184365,Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(Cl)c(F)c1F,0,0.4589206,3914 -184390,Cc1cc(C)n2nc(SCc3ccccc3F)nc2n1,0,0.15776543,19185 -184404,COc1cccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)c1OC,0,0.617311,1492 -184405,COc1ccc(OC)c(CNC(=O)C2CCC(=O)N2C(C)C)c1,0,0.10654178,22495 -184419,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1OC,0,0.29237804,9715 -184421,COc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1,0,0.4533871,4035 -184423,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O,0,0.47602928,3562 -184424,CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12,0,0.13740784,20688 -184427,CCN(CC)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.75774187,458 -184434,COc1cc(C(CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.5597474,2151 -184436,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12,0,0.46452963,3793 -184447,COc1cc(NS(=O)(=O)c2csc(C(N)=O)c2)cc(OC)c1,0,0.27604282,10651 -184458,Cn1cc(CCC(=O)NCc2ccc(Cl)cc2)c2ccccc21,0,0.2698432,11031 -184462,CCOC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.3975544,5536 -184463,Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C,0,0.4184933,4889 -184475,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)cc1,0,0.17759869,17680 -184490,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccccc1C(F)(F)F,0,0.36099914,6686 -184491,COc1cc(NC(=O)Cc2ccccc2)nc(OC)n1,0,0.4782912,3524 -184505,Cc1ccc(CCNCc2c(C(=O)O)c(C)n(-c3ccccc3)c2C)cc1,0,0.2756172,10675 -184508,COc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.19378707,16387 -184521,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1O,0,0.5366876,2481 -184536,O=C(O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.40015528,5442 -184541,CC(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.1625992,18822 -184545,COCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1,0,0.29407227,9628 -184561,CN(C)C1(CNC(=O)c2ccc(Br)cc2)CCCCC1,0,0.2250842,14030 -184563,Cc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1,0,0.32444155,8210 -184577,C=C(c1ccccc1)c1ccc(N(C)C)cc1,0,0.41067064,5110 -184582,Nc1ccc(C(=O)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.24261543,12760 -184595,Cc1c(C(=O)n2cnc3ccccc32)cccc1[N+](=O)[O-],0,0.44434363,4241 -184597,CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1,0,0.29555047,9550 -184606,CCOCCCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12,0,0.61966985,1475 -184612,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)cc1,0,0.4005334,5425 -184620,COC(CNC(=O)c1ccc2nc3ccccc3c(=O)n2c1)OC,0,0.21310464,14914 -184638,Cc1ccc2[nH]c(CSc3ccccc3)cc(=O)c2c1,0,0.5485475,2305 -184662,COc1ccc(OC)c(CCNC(=O)CCc2cn(C)c3ccccc23)c1,0,0.26686686,11216 -184673,CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccnc1,0,0.39630586,5569 -184675,CCc1cccc(C)c1NC(=O)CCOc1ccccc1,0,0.23217878,13503 -184677,Oc1c(Br)cc(Br)cc1C=Nc1cccnc1,0,0.5740734,1995 -184699,Cc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1,0,0.2615153,11540 -184710,COc1ccc(C)cc1NC(=O)n1ncc2cc(Cl)ccc21,0,0.4837939,3427 -184714,Cc1ccccc1Cn1cc(CCC(=O)N2CCOCC2)c2ccccc21,0,0.23217602,13507 -184725,COC(=O)C(C)NC(=O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.40917915,5163 -184749,CCc1cc(-c2n[nH]c(C)c2-c2ccccc2Cl)c(O)cc1OC,0,0.79596466,303 -184757,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(=O)CC)ccc21,1,0.29465273,9592 -184764,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2C,0,0.26461434,11353 -184796,CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1ccccc1C,0,0.2558622,11892 -184818,Cc1cc(C)c2nc(NCc3ccccc3O)sc2c1,0,0.6251011,1418 -184831,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(O)cc1,0,0.32562718,8153 -184835,Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl,0,0.4051136,5281 -184839,Cc1cccc(N/N=C/c2ccncc2)c1,0,0.48106763,3474 -184848,Cc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1NC(=O)c1ccccc1C,0,0.22341488,14166 -184855,COc1ccc(NC(=O)CCCC(=O)c2ccccc2)c(OC)c1,0,0.10582459,22533 -184873,COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1,0,0.6173748,1491 -184894,O=C(NC1CCN(c2ncccn2)CC1)c1c(F)cccc1F,0,0.15689632,19248 -184895,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.14384393,20242 -184903,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.096762516,22913 -184910,O=C(N/N=C/c1cccc2ccccc12)c1ccccc1Cl,0,0.79066414,323 -184912,CC(=O)N(C)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.61654973,1501 -184915,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccccc1)CC(=O)N2,0,0.44596922,4191 -184922,O=C(Nc1cccs1)Nc1cccnc1Cl,0,0.28107587,10355 -184925,CCOc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1,0,0.4384583,4381 -184931,C/C(=N/NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.31922022,8433 -184932,O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)SC(=S)N1Cc1ccc(Cl)cc1,0,0.658814,1094 -184943,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.2883232,9932 -184952,COc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.586966,1835 -184960,O=C(Cc1ccc(Br)cc1)NCCN1CCOCC1,0,0.17170033,18110 -184966,CNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.27067608,10971 -184976,Cc1ccc(C)c(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.25254464,12101 -185000,CCCN(CCC)C(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1,0,0.7569552,462 -185001,COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O)OC,0,0.32754108,8076 -185011,O=C1CCC([N+](=O)[O-])C(c2ccccc2C(F)(F)F)N1,0,0.25541607,11919 -185025,COc1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.31099528,8775 -185038,O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F,0,0.18779434,16873 -185052,Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1,0,0.5508428,2276 -185068,CCOCCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2,0,0.307546,8945 -185070,CCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.077430956,23560 -185080,Cc1ccc2cccc(OCc3cccc([N+](=O)[O-])c3)c2n1,0,0.59160334,1778 -185092,Cc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O,0,0.15160903,19676 -185103,Cc1ccccc1CSc1nnnn1-c1ccc(C(N)=O)cc1,0,0.1890631,16774 -185110,COc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.72777146,605 -185122,CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.45015892,4095 -185130,COC(CN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1)OC,0,0.14913774,19867 -185138,C/C(=C\c1cccc(Cl)c1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.62253284,1453 -185152,COc1cccc2c1O/C(=N\O)C(C(=O)Nc1cccc(Br)c1)C2,0,0.50532156,3042 -185153,COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(=S)[nH]2)cc1OC,0,0.50935477,2958 -185181,O=C(Nc1cccc(C(F)(F)F)c1)OC1CN2CCC1CC2,0,0.18131927,17396 -185193,O=C(c1ccc(Cl)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.23810506,13064 -185201,O=C(N/N=C/c1cccc2ccccc12)c1cccnc1,0,0.7549471,472 -185216,Fc1cccc(Cl)c1COc1ccc(-c2nnco2)cc1,0,0.25993308,11640 -185225,O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21,0,0.28327796,10242 -185230,COC(=O)c1nn(-c2cccc(Cl)c2)cc(OC)c1=O,0,0.3750913,6246 -185239,CCOc1ncccc1C(=O)NC(C)CCc1ccccc1,0,0.27339604,10806 -185243,COC(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1,0,0.15321022,19553 -185245,O=C1CN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CCN1,0,0.15819213,19143 -185248,CN(Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1,0,0.29494402,9575 -185259,CCOc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.24808066,12393 -185260,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1,0,0.36310247,6610 -185271,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1(N(C)C)CCCCC1,0,0.14156878,20389 -185294,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,0,0.43872568,4378 -185298,CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,1,0.219363,14444 -185301,Cc1cc(Br)cc(Cl)c1OC(=O)c1ccncc1,0,0.40940952,5154 -185305,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1F,0,0.25084177,12208 -185306,Brc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.47868326,3514 -185315,COc1ccccc1C1CCN(C(=O)C2CCCCC2)CC1,0,0.21751039,14559 -185323,COc1ccc(CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cc1OC,0,0.18783689,16869 -185329,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cnc(Cl)c(Cl)c1,0,0.21581042,14698 -185339,OC(COc1ccc(Cl)cc1Cl)Cn1ccnc1,0,0.33603486,7724 -185347,COc1ccccc1C1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.44467968,4228 -185352,CCN(CC(=O)NC(C)(C)C)Cc1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.13921942,20562 -185389,Cc1ccn2c(C(=O)N/N=C/c3ccc(Cl)cc3)c(C)nc2c1,0,0.70631963,731 -185402,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3)n2)c1,0,0.5151236,2851 -185447,Cc1cc(S(=O)(=O)NCC2CC2)c(Cl)cc1Cl,0,0.22393775,14122 -185455,CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1,0,0.2010633,15819 -185461,N#CCC(=O)Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.30084983,9280 -185526,CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,0,0.64375365,1230 -185533,Cc1c(NC(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.13560654,20816 -185534,O=C(Nc1ccc2ccccc2n1)c1ccccc1,0,0.4472514,4166 -185542,N#CCCN1CCCN(CCC#N)CCN(CCC#N)CCCN(CCC#N)CC1,0,0.2404734,12913 -185564,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.34523267,7339 -185565,O=C(CNC(=O)c1cncc(Br)c1)Nc1ccc(F)c(F)c1F,0,0.110300474,22293 -185569,CCOc1ccc(-c2nnc(NC(=O)Cc3ccc(OC)cc3)o2)cc1,0,0.24030463,12927 -185570,COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.4009433,5406 -185572,CC(NC(=O)c1ccc2ccccc2n1)c1ccc(S(N)(=O)=O)cc1,0,0.4782791,3525 -185574,CCNC(=S)NNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.3548835,6923 -185582,Nc1cc(=O)[nH]c(SCCSc2ccccc2F)n1,0,0.23886175,13009 -185599,Cc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1,0,0.14561076,20101 -185612,O=C(O)CSCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.08607635,23319 -185613,CN(C)c1cccc(C(=O)NCCCn2ccc3ccccc32)c1,0,0.3226687,8290 -185617,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.12281233,21610 -185631,Cc1ccccc1-c1nc2cc(Cl)ccc2c(=O)o1,0,0.70532393,739 -185639,CN1CCC(N(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.24359372,12702 -185643,CCc1cccc2c(C(=O)C(NCCCOC)c3ccccc3)c[nH]c12,0,0.23604925,13193 -185644,Cn1ccsc1=NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.31827468,8472 -185648,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1,0,0.15882573,19096 -185652,CC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1,0,0.1941533,16354 -185658,O=C(Nc1ccc(Cl)cc1)c1ccc2ncsc2c1,0,0.39595383,5577 -185704,Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1,0,0.33323976,7836 -185716,O=C(CNS(=O)(=O)c1cccc(Br)c1)NCC1CCCCC1,0,0.11176974,22231 -185720,C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1,0,0.18084227,17428 -185723,COc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.36727905,6467 -185749,O=C(NCc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.31499362,8600 -185765,O=C1c2ccccc2C(=O)N1C(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.22108057,14317 -185771,N#Cc1ccc(COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)cc1,0,0.17570096,17824 -185794,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2609588,11574 -185809,COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1OC,0,0.6670182,1024 -185816,CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.35284698,7017 -185818,COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1,0,0.5883743,1814 -185819,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C#N)cc1,0,0.42109355,4803 -185824,COc1ccc(NC(=O)Nc2cccs2)cn1,0,0.2813082,10347 -185830,O=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1,0,0.11636201,21975 -185846,O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccccn2)s1,0,0.60345834,1639 -185847,O=C(O)COCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.07215459,23664 -185848,Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl,0,0.24212678,12792 -185854,CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.20571616,15452 -185859,CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.23728436,13117 -185862,O=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.07523809,23600 -185890,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1F,0,0.23339021,13425 -185914,Cc1ccc(C(=O)OC2CN3CCC2CC3)cc1,0,0.10588799,22527 -185921,Cc1ccc(CNc2cccnc2)cc1,0,0.17655392,17754 -185934,CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.30368188,9153 -185963,O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.21694449,14613 -185978,O=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F,0,0.19012834,16694 -185993,CC1(C)CC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,0,0.27770847,10558 -186010,O=C1CSC(c2ccccc2O)N1Cc1ccccc1,0,0.21966773,14421 -186045,CSc1ccccc1NC(=O)CN(C)C(=O)CCc1c[nH]c2ccccc12,0,0.2521107,12124 -186058,Fc1ccc2nc3c(nc2c1)CCCC3,0,0.5151674,2848 -186075,COC(=O)c1cn(Cc2cc(OC)ccc2OC)cc(F)c1=O,0,0.25264546,12094 -186088,COc1ccc(N2CCN(CC(O)COC(c3ccccc3)c3ccccc3)CC2)cc1,0,0.35049614,7108 -186089,CC(=O)c1cccn1S(=O)(=O)c1ccccc1,0,0.2551066,11945 -186142,Cc1cnc(NC(=O)C2CC=CCC2)s1,0,0.27388987,10772 -186175,Cc1cc(C)c(-n2c(SCC(=O)N3CCOCC3)n[nH]c2=O)c(C)c1,0,0.18185955,17367 -186176,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(F)cc1,0,0.23765372,13095 -186190,NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.35121197,7070 -186197,CS(=O)(=O)Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)C2)cc1,0,0.18350306,17221 -186198,COc1ccc(C(CNC(=O)Cc2ccc3ccccc3c2)N(C)C)cc1,0,0.49178725,3297 -186202,CC(C)CN(CC(C)C)C(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.18378092,17195 -186225,CCN(CC)CC(=O)N1c2ccccc2Sc2ccccc21,0,0.3784207,6131 -186233,S=c1[nH]c(-c2ccccc2)cn1-c1ccccc1,0,0.38888055,5790 -186240,Cc1c(NC(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1607149,18955 -186241,N#CCCN(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.20734096,15321 -186247,O=C(O)CC(CC(=O)N1CCOCC1)c1ccccc1,0,0.07399995,23633 -186281,COc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1OC,0,0.2418895,12815 -186302,O=C(C1COc2ccccc2O1)N1CCN(Cc2ccc(Br)cc2F)CC1,0,0.25666985,11842 -186309,COc1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c(OC)c1,0,0.18402128,17171 -186316,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1,0,0.43796834,4396 -186317,COc1ccccc1OCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.10186489,22705 -186323,Cc1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.38288334,5989 -186327,CCOC(=O)N1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.26644507,11244 -186333,Brc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCCO2,0,0.42423612,4729 -186338,COc1ccc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)[nH]c2c1,0,0.24663295,12501 -186345,Cc1ccc(CN(C)C(=O)CCc2c[nH]c3ccccc23)o1,0,0.23306505,13454 -186347,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccccc1F,0,0.5618114,2128 -186349,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14464255,20178 -186356,CC(=O)NC12CC3CC(C1)CC(C(=O)NCc1ccc(C)cc1)(C3)C2,0,0.19420248,16351 -186370,COc1ccccc1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.5174713,2817 -186375,CCOc1ccccc1OCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.14114122,20433 -186380,O=S1(=O)c2cccc3cccc(c23)N1CCBr,0,0.3361662,7713 -186384,Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.33690992,7686 -186393,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,0,0.53209245,2541 -186396,Cc1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1C,0,0.16510874,18633 -186398,C=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.36618447,6501 -186400,O=C(NC1CCCc2ccccc21)c1cc(F)cc(F)c1,0,0.2830826,10257 -186406,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)o1,0,0.3344346,7783 -186421,Cc1ccnc(NC(=O)c2cc(F)c(F)cc2Cl)n1,0,0.27336785,10810 -186425,Cc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1,0,0.19175138,16559 -186431,COc1ccc(NC(=O)CN(C)C(=O)CCc2c[nH]c3ccccc23)cc1,0,0.24297369,12734 -186439,O=C(CN1CCCCCC1)Nc1ccccc1OC(F)F,0,0.15653732,19273 -186480,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1,0,0.37161088,6344 -186491,COC(=O)c1ccc(CN(c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.5320629,2542 -186500,Cc1ccc(C(CC(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.080202416,23492 -186518,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(OC(F)F)cc1,0,0.13359542,20930 -186530,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1,0,0.36296213,6618 -186544,C/C(=N\NC(=O)c1ccccc1C)c1cccnc1,0,0.3932731,5645 -186546,CN(CCOc1ccccc1)CC(O)COc1ccccc1,0,0.37222406,6329 -186550,Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)(F)F)c12,0,0.43294996,4515 -186555,COc1cc(NC(=O)c2ccc(=O)[nH]n2)cc(OC)c1OC,0,0.44169408,4313 -186580,COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1OC,0,0.14022504,20501 -186581,COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1OC,0,0.52639794,2657 -186588,COc1ccc(CCN(C)CC(=O)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.42746398,4649 -186597,O=C(CCc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.22963433,13697 -186621,CCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.4519415,4062 -186629,COc1ccc(NC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23560175,13232 -186644,COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1,0,0.37718055,6165 -186648,CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(C)CC1,0,0.1659577,18572 -186649,Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cc1cccc(C(F)(F)F)c1,0,0.27515554,10701 -186661,CN(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1,0,0.2269545,13893 -186668,O=C(Nc1cccc2ccccc12)c1ccccc1Cl,0,0.49608037,3202 -186689,CCOc1ccc(CCNC(=O)c2cnccn2)cc1OCC,0,0.2661405,11260 -186704,CN(Cc1ccccc1)C(=O)COc1ccccc1Cl,0,0.26524258,11313 -186710,CCc1ccc2c(CN(C)Cc3ccc(OC(F)F)c(OC)c3)cc(=O)oc2c1,0,0.4670881,3746 -186721,Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C,0,0.16770099,18453 -186736,COc1ccccc1/C=N/OCc1cc(C(C)=O)ccc1OC,0,0.54729956,2327 -186739,COCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.16168548,18901 -186758,COc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c(OC)c1,0,0.37371424,6284 -186767,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.12567483,21427 -186776,CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc2c1=O,0,0.1473028,19994 -186790,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,0,0.12835544,21248 -186798,CC(=O)c1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.12993512,21151 -186817,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.28498474,10136 -186820,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20128869,15805 -186837,CCOc1ncccc1C(=O)NCCc1c[nH]c2ccccc12,0,0.46346146,3822 -186849,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)cc1,0,0.15989223,19018 -186853,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1OC,0,0.15115581,19708 -186863,CCC(C)c1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.44572595,4200 -186872,CCC(CC)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.31467226,8610 -186873,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.33348784,7819 -186891,CC(=O)c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.6244427,1427 -186892,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1[N+](=O)[O-],0,0.24924116,12316 -186905,Cc1ccc(N=C2C(=O)Nc3ccccc32)c(C)c1,0,0.7443728,519 -186912,CN(C)c1ccc(N=Nc2cccc(F)c2)cc1,0,0.50302845,3080 -186925,CC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.33511108,7761 -186928,CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(OC(F)F)cc1,0,0.17293315,18012 -186930,O=S(=O)(NCCN1CCOCC1)c1ccc(Oc2ccccc2Cl)cc1,0,0.36189646,6661 -186940,CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.16369668,18742 -186944,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1,0,0.25706065,11822 -186982,O=C(O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.14446472,20194 -186994,O=C(Nc1ccccc1Cl)OC1CCCCC1,0,0.24177729,12820 -186998,Cn1c(=O)c2c(ncn2CCOc2ccc(Br)cc2)n(C)c1=O,0,0.1838829,17187 -187009,O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccccc1,0,0.38638476,5872 -187019,CCC(CO)(CO)N(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(OC)cc1,0,0.087641954,23267 -187024,COc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1F,0,0.1885789,16810 -187047,CC(=O)c1cccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c1,0,0.27713656,10591 -187056,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.15022735,19786 -187065,CN(Cc1cccnc1)C(=O)CCCc1c[nH]c2ccccc12,0,0.19050346,16661 -187087,COc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1OC,0,0.2942553,9617 -187093,COc1ccc(CNC(=O)CNC(c2ccccc2)c2ccccc2)cc1OC,0,0.38053182,6060 -187095,O=C(OCc1c(F)cccc1Cl)c1cnc2ccccc2n1,0,0.36287138,6624 -187123,O=C(O)c1ccc(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.2854873,10098 -187126,Cc1[nH]ncc1-c1nc2ccccc2[nH]1,0,0.539871,2435 -187165,O=c1cnn(Cc2c(Cl)cccc2Cl)c2ccccc12,0,0.82324934,219 -187170,CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ccccc1,0,0.18292716,17272 -187181,COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1OC,0,0.41401982,5015 -187189,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCCCC1,0,0.254777,11966 -187212,CC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.20525344,15491 -187230,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.13468209,20867 -187240,COc1cc(CCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC,0,0.16067357,18957 -187276,CCOC(=O)CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.12673633,21348 -187277,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.46822393,3726 -187282,CC(NC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.16834174,18395 -187298,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.09912271,22815 -187309,O=C1c2ccccc2C(=O)N1Cc1ccccc1F,0,0.24152446,12841 -187315,C/C(=N\N1CCCCC1)c1ccccc1O,0,0.31157994,8753 -187318,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2OC)C1=O,0,0.17071815,18201 -187335,CC(NC(=O)c1cc(F)c(F)cc1Cl)C1CC2CCC1C2,0,0.15351667,19529 -187358,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1,0,0.17557728,17832 -187385,O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2,0,0.22818545,13793 -187402,COC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1,0,0.1675318,18471 -187403,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2F)c1C,0,0.528244,2619 -187406,CCCC1(c2ccccc2)NC(=O)N(C/C=C/Cl)C1=O,0,0.35975286,6735 -187417,Cc1ccc(OCCOC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.5962777,1729 -187431,CCOC(=O)C1CCCN(C(=O)c2cccc3ccccc23)C1,0,0.22472422,14060 -187474,COc1ccc(CCNC(=O)CSc2ccc(NC(C)=O)cc2)cc1OC,0,0.19958727,15928 -187495,OCCc1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.5207632,2767 -187504,CC(C)Oc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.21799849,14532 -187505,O=C(O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.2684044,11127 -187519,CC1CCCC(C)N1C(=O)Cn1nnc(-c2ccccc2)n1,0,0.086618274,23292 -187546,CC1Cc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1,0,0.35429826,6955 -187569,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1,0,0.2564534,11855 -187582,O=C(NC1CCCc2ccccc21)c1ccccn1,0,0.27379915,10779 -187583,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1553821,19360 -187591,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1Cl,0,0.112766355,22185 -187616,COc1ccc(OCC(=O)NC2CCCc3ccccc32)cc1,0,0.16931278,18312 -187618,Cc1csc(NC(=O)NCC2CCCC(CNC(=O)Nc3nc(C)cs3)C2)n1,0,0.20419309,15582 -187629,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2C,0,0.4280491,4637 -187632,CC(C)(CN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.28348428,10234 -187661,CSc1ncccc1C(=O)NCc1ccccc1Cl,0,0.13615791,20784 -187676,COc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1,0,0.548069,2311 -187683,CCN(CC)C(=O)COC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.16039202,18975 -187687,CN(C)S(=O)(=O)c1cccc(CSCc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.26465452,11351 -187692,NC(=O)c1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.19762221,16093 -187709,COc1cc(OC)c(C(=O)NC2CCCc3ccccc32)cc1OC,0,0.5019352,3097 -187720,O=C(O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.26021308,11622 -187744,Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.21453956,14801 -187765,N#CN=C(c1ccccc1)c1ccccc1,0,0.43721345,4410 -187768,COc1ccc(CCC(=O)Nc2nccs2)cc1OC,0,0.30409625,9129 -187792,COc1cc2c(c(OC)c1)C(=O)OC(C)CCCC(=O)CCCCC2,0,0.29984185,9344 -187818,CC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1-c1ccccc1,0,0.4289135,4619 -187825,CC(C)CCOc1cccc(OCC(=O)Nc2ccncc2)c1,0,0.21122971,15055 -187828,CC(C(=O)Nc1ccc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O,0,0.22611363,13964 -187833,CSCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.36416635,6576 -187854,CN1C(=O)NC(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O,0,0.28501686,10132 -187876,COc1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1,0,0.4038949,5309 -187887,Cc1ccccc1C(=O)OCC(=O)NCCSCc1ccccc1C#N,0,0.15613434,19303 -187896,COc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1,1,0.6767978,949 -187897,COc1ccc2c(C)cc3nnnn3c2c1,0,0.3179697,8485 -187899,COc1ccc(NC(=O)c2ccc(F)c(F)c2)c2ccccc12,0,0.39752388,5537 -187906,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NC(N)=O,0,0.1411219,20435 -187909,CC1CN(C(=O)COC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC(C)O1,0,0.13590716,20798 -187920,Cc1cc(-c2ccc(Cl)cc2)c2cnn(C(C)C)c2n1,0,0.5359772,2493 -187926,CC1(c2ccc3ccccc3c2)NC(=O)NC1=O,0,0.3509556,7085 -187934,Cc1ccc(C(NC(=O)Nc2ccccn2)C(Cl)(Cl)Cl)cc1F,0,0.308268,8913 -187945,CCN(CC)c1ccc(/C=N/N2C(C)CCCC2C)c(O)c1,0,0.46935263,3704 -187959,COc1ccc(NC(=O)CCNC(=O)c2ccco2)c(OC)c1,0,0.08122109,23463 -187979,CN(C)C(CNC(=O)c1c(F)cccc1Cl)c1ccco1,0,0.22018231,14395 -187981,O=C(O)c1cc(-n2[nH]c(=O)c3ccccc3c2=O)ccc1Cl,0,0.15193632,19650 -187994,N#CCc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.35202602,7041 -188009,COc1ccc2c(c1)c(CC(=O)OC(C)C(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.2819329,10316 -188011,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC1CCSc2ccccc21,0,0.22864796,13759 -188012,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1,0,0.24221419,12786 -188043,COCC1COS(=O)(=O)NC1(C)C,0,0.21411365,14841 -188061,C=CCC1NS(=O)(=O)OC(COC)C1C,0,0.29953945,9357 -188063,COC(=O)CCc1ccc(O)cc1,0,0.3025025,9214 -188068,CC(=O)NCCc1cnc[nH]1,0,0.15556246,19345 -188076,N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C#N,0,0.353139,7005 -188084,CC(C)C1COS(=O)(=O)NC1CC(=O)SC(C)(C)C,0,0.19807681,16063 -188110,O=C(O)C(CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1,0,0.13033654,21123 -188127,CNC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.19729805,16119 -188138,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.19636646,16190 -188143,NC(=O)NS(=O)(=O)Oc1ccccc1,0,0.27201518,10893 -188144,COC(=O)C(Cc1ccccc1)OS(N)(=O)=O,0,0.23875034,13020 -188146,C=CCC1NS(=O)(=O)OC(CCCC)C1O,0,0.15529989,19371 -188151,CC(C)c1ccc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc1,0,0.48263136,3450 -188159,COC(=O)CCc1cccc(CCC(=O)OC)c1,0,0.16990855,18257 -188168,CC(C)CC(CCc1ccccc1)OS(N)(=O)=O,0,0.2622463,11495 -188175,C=CCC1NS(=O)(=O)OCC1Cc1ccccc1,0,0.12877196,21218 -188176,O=C(NC1CCCc2ccccc21)c1ccc(F)cc1F,0,0.3027262,9205 -188200,CS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1,0,0.25781643,11779 -188214,C=CCC1NS(=O)(=O)OCC1NC(=O)OCC(Cl)(Cl)Cl,0,0.17512588,17865 -188215,O=c1ccc2cc([N+](=O)[O-])c(CCO)cc2o1,0,0.3584607,6787 -188237,CC(C(=O)Nc1ccc(C#N)cc1)N(C)Cc1cccs1,0,0.20778736,15284 -188242,CC(C)(C)SC(=O)CC1NS(=O)(=O)OCC1NC(=O)OCC(Cl)(Cl)Cl,0,0.19591214,16223 -188244,COc1ccc(OC)c(C(=O)Cn2cnc3ccccc3c2=O)c1,0,0.2857829,10083 -188253,CC(=O)C(C)Sc1nnc(-c2ccccc2F)n1C1CC1,0,0.15531188,19369 -188258,CNC(=O)c1cccc(NC(=O)C(C)c2ccc3cc(OC)ccc3c2)c1,0,0.42438114,4720 -188270,CCc1cccc(CC)c1NC(=O)CNCc1cccs1,0,0.2595606,11665 -188276,Cn1cccc1C(=O)NCc1ccc(Cl)cc1,0,0.22606446,13968 -188299,O=C(OC1CCOC1=O)c1ccc(CO)cc1,0,0.20443486,15562 -188304,CC(=O)c1sc(NCc2ccc(C)cc2)nc1C,0,0.35227045,7033 -188314,Cc1ccc(C)c(S(=O)(=O)NCCCc2ccccc2)c1,0,0.30896497,8872 -188333,Cc1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1C,0,0.21268617,14946 -188339,COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccccc1,0,0.1928479,16460 -188341,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1,0,0.13777667,20658 -188344,O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1Br,0,0.3818421,6014 -188363,NC(=O)NCCc1ccccc1,0,0.18489678,17101 -188393,Cc1cc(C(=O)NCC2CCCCC2)ccc1[N+](=O)[O-],0,0.2404098,12917 -188399,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ccccc1,0,0.20221263,15735 -188404,CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)cc1OC,0,0.28968126,9857 -188415,CN(C)c1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.23411505,13360 -188418,Cc1ccc(S(N)(=O)=O)cc1,0,0.29824564,9416 -188429,CC(C)OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.16602398,18568 -188436,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.2908328,9796 -188446,NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)s1,0,0.2127173,14942 -188485,CC(C)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.24666856,12497 -188495,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2Cl)cc1OC,0,0.28890103,9897 -188519,CC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.21277471,14935 -188545,COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)c(OC)c1OC,0,0.2629935,11452 -188553,CCc1ccccc1NC(=O)CNCC(=O)Nc1ccccc1CC,0,0.22775096,13829 -188568,CSc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.113348514,22157 -188586,CC(=O)Nc1ccc(C(=O)OCCc2ccccc2)cc1,0,0.18712336,16918 -188590,CCOC(=O)C1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)CC1,0,0.1759259,17803 -188594,Nn1c(SCc2ccccc2)nc2ccccc21,0,0.29265806,9705 -188596,COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC,0,0.6092307,1575 -188608,CCOP(=O)(OCC)C(NC(=O)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.28312194,10255 -188612,COc1ccccc1C(C)NC(=O)CNC(=O)C1CCCCC1,0,0.10084508,22746 -188627,O=C(O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)c(Cl)cc1Cl,0,0.2892419,9871 -188653,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1,0,0.16966097,18279 -188656,CC1(COS(N)(=O)=O)CCCCC1,0,0.19760531,16094 -188666,COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(OC)c1O,0,0.7459007,514 -188672,C=CCNC(=O)NC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O,0,0.29736298,9450 -188692,COc1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1,0,0.26371223,11406 -188695,Cc1ccc(OCC(O)CNCc2ccc(F)cc2)cc1,0,0.36559775,6529 -188709,CC(C)[C@H](NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)O,0,0.24720007,12457 -188736,O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1F,0,0.39071184,5744 -188738,CCCCOc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.121838614,21665 -188748,Cc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)n1C,0,0.18243475,17312 -188765,COc1ccc(CCN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1OC,0,0.2772324,10586 -188780,C=CCc1c(OC)ccc2c1c(S(=O)(=O)c1ccc(C)cc1)cn2COC,0,0.6495671,1174 -188791,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.22208956,14247 -188794,O=C(O)C1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.18511598,17087 -188842,CC(NCCS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,0,0.45905653,3910 -188854,O=C(CCCSc1ccccc1)Nc1cccc(CO)c1,0,0.19998296,15907 -188872,COc1ccc(NC(=O)Cc2ccsc2)c(OC)c1,0,0.16791227,18433 -188890,CC(C)CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.17415658,17930 -188904,N#Cc1ccc(/C=C2\CCCCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.4116779,5079 -188912,COc1ccc(C(=O)N2CCCC(C(=O)O)C2)c2ccccc12,0,0.2831237,10253 -188913,COc1ccccc1CNC(=O)CN1C(=O)NC(C)(c2ccc(C(C)(C)C)cc2)C1=O,0,0.20032097,15883 -188960,CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC1,0,0.19865021,16006 -188961,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1,0,0.09963795,22794 -188963,COc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1,0,0.367939,6453 -188966,N#C/C(=C/c1cccc(O)c1)C(=O)NCc1ccc(Cl)cc1,0,0.6693332,1000 -188973,Cc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1O,0,0.18090044,17423 -188980,CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1OC,0,0.1654484,18605 -189000,CC(=O)N1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.14706044,20007 -189005,COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.1453894,20124 -189007,CCOC(=O)C1CCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC1,0,0.18921946,16762 -189013,CC(=O)c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.3529817,7012 -189018,COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccco2)c1,0,0.078115,23544 -189020,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)cc1OC,0,0.18112777,17408 -189022,COc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.24437732,12661 -189030,CCCCn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.29352525,9656 -189040,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1cccc2ccccc12,0,0.22643796,13932 -189054,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.26889452,11100 -189056,COc1cc(SC)ccc1C(=O)NCC1(N(C)C)CCCCC1,0,0.26416314,11383 -189069,CS(=O)(=O)Nc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.2394988,12971 -189085,O=C(OCc1cccc(C(F)(F)F)c1)c1ccc[nH]c1=O,0,0.24920586,12318 -189101,O=C1C2CCCN2C(=S)N1c1ccc(Cl)cc1,0,0.30744714,8949 -189103,CCc1ccc(NC(=O)C(C)OC(=O)CC(NC(C)=O)c2ccccc2)cc1,0,0.100358844,22769 -189106,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(F)cc1,0,0.31785107,8490 -189110,O=C(O)c1nn(CCOc2ccccc2F)c(=O)c2ccccc12,0,0.1749407,17883 -189118,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2OC)C(C)C)cc1,0,0.23370546,13400 -189122,COc1cc(CCC(=O)Nc2nnc(C)s2)cc(OC)c1OC,1,0.27121583,10940 -189123,O=C1CSC(=S)N1/N=C/c1cccc(C(F)(F)F)c1,0,0.22281139,14207 -189134,COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1,0,0.89928657,63 -189147,COc1ccc(Cl)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.27258778,10855 -189166,COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1Cl,0,0.2700131,11016 -189186,CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.31863382,8458 -189193,O=C(OCc1c(F)cccc1Cl)c1cccnc1Cl,0,0.31714848,8523 -189222,O=C(COC(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.0824147,23426 -189226,CS(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.2052962,15486 -189229,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncn[nH]1,0,0.13004293,21145 -189238,Cc1ccccc1C(=O)NC(=S)N(CCO)Cc1ccccc1,0,0.2777825,10552 -189255,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OC,0,0.17017551,18233 -189284,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCc1ccc(OC(F)F)cc1,0,0.11705311,21935 -189300,CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1,0,0.48522523,3405 -189340,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(OC(F)F)c1,0,0.12047319,21742 -189341,Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N,0,0.3978308,5524 -189347,O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1,0,0.20881619,15210 -189352,CC(NC(=O)c1ccc(C#N)cc1)C1CC2CCC1C2,0,0.18073481,17437 -189363,Nc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl,0,0.09109781,23133 -189365,COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1,1,0.6331571,1341 -189406,COc1ccccc1N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.53380555,2524 -189468,CCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1,0,0.53413844,2518 -189480,Cc1ccc(OP(=O)(Nc2cccc(C)c2)Oc2ccc(C)cc2)cc1,0,0.4670676,3748 -189485,Cn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1,0,0.24717933,12459 -189489,COc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1,0,0.17376281,17948 -189495,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Cl)c1,0,0.1633267,18774 -189517,CC(C)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1,0,0.1275915,21290 -189519,CCOc1c(Br)cc(C(=O)NCCCn2ccnc2)cc1OC,0,0.324205,8219 -189534,CN(Cc1ccc(Br)cc1)CC(O)COc1cccc(Br)c1,0,0.40401566,5305 -189537,O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cn1,0,0.3156209,8574 -189553,COCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21,0,0.30031154,9314 -189559,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2N)cc1,0,0.2667682,11225 -189560,C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.17560758,17828 -189568,O=S(=O)(Nc1cccnc1Cl)c1ccc(F)cc1,0,0.42300427,4753 -189586,COc1cc(CCC(=O)NNC(=O)c2cccc(Cl)c2)cc(OC)c1OC,0,0.36028364,6715 -189590,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1C,0,0.3301611,7953 -189594,COC(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)cc([N+](=O)[O-])c1,0,0.39035556,5754 -189599,C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1,0,0.5404742,2421 -189612,CC(C)(C)NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.23325704,13436 -189614,COc1ccc(NCc2nnc(-c3ccccc3)o2)cc1,0,0.21904683,14463 -189615,CC1CCN(CC(=O)N2CCc3ccccc32)CC1,0,0.1536981,19509 -189620,NS(=O)(=O)c1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.115237,22058 -189636,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.24973932,12283 -189652,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1,0,0.18247125,17308 -189658,OCCN(Cc1ccccc1)c1ncnc2sccc12,0,0.35491386,6920 -189659,Cc1nn(CCO)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12,0,0.5375328,2469 -189667,COC(=O)c1cc(NC(=O)CC2CCCC2)cc(C(=O)OC)c1,0,0.1370483,20713 -189672,COc1cc(/C=C(/C(=O)O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC,1,0.76611525,421 -189682,Cc1cc(C)n(CC(O)COc2ccc(C(C)(C)C)cc2)n1,0,0.20685394,15363 -189704,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2,0,0.3265735,8115 -189730,Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.40548784,5267 -189765,COc1ccc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1,0,0.19621928,16205 -189770,OC(CNCC1CCCCC1)COc1ccccc1,0,0.22949529,13708 -189777,CCOC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(OC)c(OC)c2)c1C,0,0.4353897,4453 -189778,N#Cc1ccc(COc2cccc3cccnc23)cc1,0,0.5210672,2758 -189787,O=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1,0,0.32293767,8279 -189790,CC(NC(=O)c1ccc(F)cc1)C1CC2CCC1C2,0,0.16696325,18510 -189800,CC(C)CNS(=O)(=O)c1cc(C(=O)OC2CCOC2=O)c(Cl)cc1Cl,0,0.275288,10691 -189806,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C(N)=O)(C4)C2)C3)cc1,0,0.2248327,14048 -189818,CC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1,0,0.33609316,7718 -189846,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3F)CC2)c1O,0,0.33648795,7700 -189881,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.1858995,17027 -189894,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1F,0,0.16592574,18576 -189898,COc1ccc(C(CNC(=O)Cc2cccs2)N(C)C)cc1,0,0.27867416,10494 -189910,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1,0,0.4226149,4758 -189915,Cn1c(/C(C#N)=C(\O)c2ccc(Cl)s2)nc2ccccc21,0,0.7136396,685 -189937,COc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.1686624,18368 -189939,Cc1ccc(C(=O)OCC(=O)N2CCOCC2)c(C)c1,0,0.103777245,22626 -189957,O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1,0,0.74882966,497 -189962,CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.25990388,11642 -189972,CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.69117147,840 -189975,CN1CCN(C(c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1,0,0.78277403,353 -189983,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(OC)cc(OC)c1,0,0.2682279,11138 -190036,CCC(=O)N1CCN=C1SCc1c(F)cccc1Cl,0,0.20167153,15775 -190040,NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2F)c(NC(=O)c2ccc(F)cc2F)c1,0,0.46951228,3703 -190042,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.21085875,15083 -190051,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCCc2ccccc21,0,0.39090127,5740 -190066,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1,0,0.1742897,17925 -190069,COc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.30540082,9063 -190094,CC1CCCC(C)N1/N=C/c1ccccc1Br,0,0.31159633,8752 -190110,O=C(Cc1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.23507832,13275 -190111,C=CCn1c(=O)c2ccccc2n2c(SC(C)C(N)=O)nnc12,0,0.17739953,17696 -190118,CC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.1935846,16402 -190121,CC1CCCC(C)N1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.23236088,13493 -190124,COc1cc(OC)cc(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.21841724,14503 -190135,COc1ccc(C(CNc2ncnc3sccc23)N(C)C)cc1OC,0,0.47303084,3632 -190145,CC(C(=O)NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1782967,17617 -190182,COCCCn1c(-c2cccc(Cl)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.4518064,4066 -190185,CS(=O)(=O)N1CCN=C1SCc1ccccc1,0,0.20547603,15476 -190196,CN1C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2C1=O,0,0.33900565,7596 -190204,CC(C)(C)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.20148134,15793 -190205,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCC1,0,0.1519582,19649 -190218,CC(CCc1ccccc1)NC(=O)c1cnc(Cl)c(Cl)c1,0,0.22780086,13826 -190236,CC(=O)c1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.19329475,16423 -190239,CC(NC(=O)CCCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.3585149,6782 -190241,COc1ccc(C(NC(=O)CN2CCCCCC2)c2ccc(OC)cc2)cc1,0,0.2342752,13344 -190257,CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O,0,0.21705325,14601 -190261,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.12006347,21757 -190263,O=C(OCC(=O)N1CCCC1)c1c(Cl)ccc(Cl)c1Cl,0,0.21824668,14510 -190286,Cc1ccc(SCC(=O)NNC(=O)c2ccccc2)c(C)c1,0,0.1404464,20490 -190287,CCCCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)O)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.08403898,23374 -190305,CN(C)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.1337634,20917 -190306,CCCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O,0,0.24853927,12370 -190309,CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.22836684,13778 -190313,CC(C)CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.3137508,8658 -190322,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Cl)cc1,0,0.24260746,12761 -190323,CC(C)CN(C(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1586201,19112 -190329,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.18027459,17462 -190376,NC(=O)CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.09552374,22960 -190386,O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.20976557,15157 -190393,COc1cccc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1OC,0,0.25047815,12244 -190404,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.2283532,13779 -190409,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCCC2)cc1,0,0.14867282,19895 -190421,O=C(Nc1ccc2ccccc2n1)c1ccccc1Br,0,0.52776563,2631 -190424,COc1cccc2cc(-c3cc(=O)oc4ccc(OCC(C)=O)cc34)oc12,0,0.6448202,1222 -190435,CN(Cc1ccccc1C#N)S(=O)(=O)c1cccs1,0,0.33976403,7569 -190444,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1c(F)cccc1Cl,0,0.2330763,13451 -190448,O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21,1,0.7558957,467 -190465,C/C(=N\Nc1nncc2ccccc12)c1ccc(OCC(=O)N(C)C)cc1,0,0.4515804,4068 -190470,Cc1cccc(-n2c(C)c(C)c3c(N)ncnc32)c1,0,0.56327313,2109 -190505,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.19066094,16646 -190514,CCN(CCO)c1nc(N2CCCCC2)c2cnn(C)c2n1,0,0.43374988,4491 -190536,O=c1cc(CN2CCOCC2)c2cc(Cl)c(O)cc2o1,0,0.49052778,3317 -190551,COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N(C)C,0,0.24493104,12617 -190576,CCOc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.47154754,3668 -190618,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1,0,0.186485,16974 -190632,COc1cc(C)c(NC(=O)Cc2ccsc2)cc1OC,0,0.35469887,6929 -190655,NS(=O)(=O)c1ccc(CCNc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.6022606,1656 -190657,O=C(Cc1ccccc1F)NC1CCCc2ccccc21,0,0.25052923,12237 -190668,Cc1cc(NC(=O)CNCC(c2ccccc2)N(C)C)c([N+](=O)[O-])cc1C,0,0.36898628,6423 -190686,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2ccccc2)c2ccccc21,0,0.27343002,10802 -190690,O/N=C(\c1ccccc1)c1nccc2ccccc12,0,0.5254696,2668 -190708,CC(C)(C)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.25176936,12141 -190712,CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.29985166,9341 -190721,O=C(NC1CCCc2ccccc21)c1ccccc1OC(F)F,0,0.30097514,9272 -190726,O=C(Nc1nc2c(Cl)cccc2s1)C1CC1,0,0.29052252,9815 -190755,CC(NC(=O)CN1CCOCC1)c1ccc(F)cc1,0,0.17308486,18001 -190759,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16367117,18745 -190781,CC(C)C(C)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.1551529,19378 -190786,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.54787695,2318 -190787,CCOC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.22718258,13880 -190792,Cc1nc(C)c(-c2ccc(SCc3ccccc3C)nn2)s1,0,0.31273416,8703 -190793,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccccc1C,0,0.2002726,15887 -190813,CC(C)CC(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.16591433,18577 -190815,CCC(Cc1ccccc1)NS(=O)(=O)c1csc(C(N)=O)c1,0,0.24143504,12855 -190819,CCN1CCSc2ccc(C(=O)NCc3cc(Br)ccc3OC)cc21,0,0.25821266,11749 -190844,Cc1cc(O)c(C(=O)Nc2cccc(Cl)c2)c(=O)n1C,0,0.43170348,4544 -190865,CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1,0,0.62450504,1425 -190872,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1,0,0.18213622,17339 -190875,CC(=O)c1cccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.17047873,18217 -190883,COC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.14846721,19910 -190890,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.09236337,23083 -190898,CCOC(=O)C1CCCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1,0,0.1539106,19487 -190911,O=C(CN1CCN(c2ccccc2F)CC1)N1CCc2ccccc21,0,0.19170569,16562 -190913,Cc1c(-c2ccccc2)c(=O)oc2cc(O)ccc12,0,0.6977935,791 -190915,COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.6647141,1044 -190920,CCOC(=O)C1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,0,0.18555115,17052 -190943,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C,0,0.4116219,5081 -190949,COc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.1288869,21209 -190953,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.21801476,14530 -190959,CCOc1c(C)cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C,0,0.35665837,6858 -190985,CCOc1ccccc1N1CC(C(=O)N(C)Cc2cccnc2)CC1=O,0,0.17834179,17610 -191037,COc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1,0,0.19880268,15992 -191043,Cc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1,0,0.19880268,15993 -191062,Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,0,0.37937286,6098 -191076,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1,0,0.09794344,22867 -191078,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3)CC2)c1O,0,0.26663432,11231 -191083,CCCCOc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.55978125,2150 -191100,O=C(Cc1ccccc1C(=O)O)Nc1cccc2ccccc12,0,0.1173526,21924 -191105,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.19320479,16433 -191106,CC1CCCC(C)N1/N=C/c1ccccc1F,0,0.2941209,9624 -191126,Cc1nc(C)c(-c2ccc(SCc3cccc(F)c3)nn2)s1,0,0.21016969,15127 -191135,COc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1OC,0,0.41567996,4973 -191149,CCCC(C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.1867739,16949 -191159,COc1ccc(C(CNc2nc(-c3cccnc3)nc3ccccc23)N(C)C)cc1,0,0.66837186,1008 -191163,NC(=O)CCN1CCC(c2nc3ccccc3s2)CC1,0,0.1977382,16088 -191175,C=CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.26078305,11585 -191188,CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC2CC(C)OC2=O)c1,0,0.15900968,19083 -191199,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1F,0,0.20503572,15509 -191200,CC(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.15136145,19696 -191230,O=C(NCCCO)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.11244664,22201 -191240,CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.14500807,20151 -191241,O=C(NC1CC1)C1CCN(c2ncccn2)CC1,0,0.16923083,18321 -191263,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCC2)n1,0,0.07887938,23520 -191281,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.057572033,23881 -191282,O=C(CN(Cc1ccccc1F)C(=O)c1csnn1)NC1CCCCC1,0,0.117966644,21880 -191285,CCCc1nnc(SCC(=O)NC2CC2)n1CC,0,0.082516305,23424 -191290,O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.08266315,23420 -191291,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1F,0,0.16631523,18550 -191293,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1,0,0.14599805,20067 -191296,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.1465361,20031 -191301,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.1267935,21344 -191327,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.07988303,23503 -191329,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.08736217,23274 -191333,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.12913667,21194 -191344,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.112181336,22212 -191346,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1OC,0,0.19075644,16635 -191351,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2csnn2)o1,0,0.09301709,23060 -191352,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.10868282,22384 -191362,CC1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.21392673,14860 -191364,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.3773155,6160 -191370,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.13917014,20566 -191371,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.12810703,21262 -191383,COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)C(=O)c2csnn2)cc1,0,0.23304838,13455 -191398,O=C(CN1C(=O)COc2ccccc21)NCC1CCCO1,0,0.11023776,22297 -191415,Cc1cccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1,0,0.10709702,22463 -191417,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(OC)cc3)C2)cc1,0,0.22532824,14012 -191419,COc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(OC)cc3OC)CC2)cc1,0,0.121333614,21693 -191441,CCCc1nnc(SCC(=O)NC2CCCC2)n1CCOC,0,0.13019687,21136 -191476,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.10130189,22724 -191484,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.11992415,21768 -191514,CCCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.20632903,15404 -191517,COc1cccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.21945368,14438 -191551,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)cc1,0,0.1966842,16167 -191552,COc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.31537604,8587 -191557,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.08517611,23342 -191565,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.24429888,12675 -191576,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCCCC1,0,0.11415486,22115 -191578,CCc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2csnn2)cc1,0,0.13747066,20686 -191604,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccco1,0,0.15375257,19505 -191612,Cc1cc(C)c(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1,0,0.19283369,16462 -191630,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc1C,0,0.15376446,19503 -191631,N#Cc1ccccc1NC(=O)CSc1cn[nH]n1,0,0.26222774,11496 -191634,CCN(CC)C(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.1682571,18402 -191649,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,0,0.18358283,17215 -191650,CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.23217638,13506 -191655,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.11949106,21790 -191660,CCOC(=O)COc1cc(OCC(=O)OCC)c2c3c(c(=O)oc2c1)CCCC3,0,0.17958331,17506 -191661,Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.4298378,4598 -191672,Cc1cc(=O)[nH]c(N/N=C/c2ccc(F)cc2)n1,0,0.6344665,1328 -191679,S=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1,0,0.53168064,2549 -191683,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccco2)c1,0,0.12352426,21564 -191697,Cc1ccccc1OCC(=O)NCCCNC(=O)c1cccnc1,0,0.10052427,22761 -191737,CC1CN(S(=O)(=O)c2ccccc2)C(C)N1C(=O)N1CCOCC1,0,0.17030689,18227 -191744,O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCOCC1,0,0.085098654,23346 -191760,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccccn2)cc1C,0,0.14927839,19856 -191785,Cc1nc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.20661682,15379 -191790,Cc1ccc(S(=O)(=O)NCCn2nc(C)nc2C)cc1,0,0.21775645,14548 -191792,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1Cl,0,0.19834709,16035 -191810,O=C(N/N=C\c1c[nH]c2ccccc12)c1ccc(O)cc1,0,0.70133644,765 -191828,COc1ccc(N2CCCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.3223727,8310 -191832,NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21877024,14483 -191836,Cc1cccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)c1,0,0.2478558,12409 -191837,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.094649136,22991 -191841,CC(NC(=O)c1ccco1)c1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.20365725,15626 -191842,COc1cccc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.26367077,11412 -191846,Cc1ccccc1-c1noc(CNC(=O)c2ccco2)n1,0,0.19088574,16625 -191848,COCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.16399145,18731 -191857,O=S(=O)(c1cccc2nsnc12)N1CCNCC1,0,0.17833652,17611 -191862,COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(Cl)c1O,0,0.5860103,1855 -191889,O=C(N[C@@H](CO)C(=O)NCc1ccccc1)c1ccc(C(F)(F)F)cc1,0,0.12472864,21483 -191894,Cc1cccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.32068068,8373 -191901,O=C(CSc1nnnn1-c1cccnc1)Nc1cccc(Cl)c1,0,0.17879058,17572 -191903,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1C,0,0.10431255,22607 -191922,O=C(Nc1cccc2ccccc12)c1cccc(F)c1,0,0.4262241,4678 -191929,C=CCc1ccc(OC)c(OC)c1,0,0.3054928,9060 -191936,CS(=O)(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.3643498,6570 -191942,O=C(c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2)nc1,0,0.50759727,2988 -191946,Cc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12,0,0.61563665,1508 -191954,Cc1ccc(C2=NN(CC(=O)NCCC(C)C)C(=O)CC2)cc1,0,0.14660804,20027 -191972,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.12058153,21736 -191983,COc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1OC,0,0.4270293,4660 -191984,CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.41298306,5041 -191988,O=C(Cn1cncn1)c1ccc(Cl)cc1,0,0.2715224,10919 -191991,O=c1[nH]c2cccc(F)c2n2cccc12,0,0.387271,5845 -192030,Cc1ccc(S(=O)(=O)NCC(C)NC(=O)CN2CCOCC2)cc1,0,0.11681214,21951 -192041,O=C(O)c1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.5780599,1949 -192044,O=c1[nH]c(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1,0,0.22434688,14090 -192063,COc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)cc1,0,0.21034694,15122 -192067,CCOC(=O)C1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.15773733,19188 -192078,CCOc1ccccc1-c1cc(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2n1,0,0.523501,2710 -192079,S=c1[nH]ccn1CCc1ccccc1,0,0.2107147,15096 -192085,COc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1,0,0.5965307,1725 -192090,O=C(CNC(=O)c1cccnc1)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.3294894,7985 -192096,O=C(NC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.13944322,20553 -192099,COc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)cc1)/C(=N/O)O2,0,0.5263631,2658 -192105,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1,0,0.10773685,22426 -192114,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.21133755,15050 -192123,COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)cc1,0,0.21281262,14933 -192128,O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCOCC2)CC1,0,0.14452821,20190 -192146,CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.27210337,10886 -192159,O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,0,0.23379272,13395 -192160,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(OC)ccc4OC)cc3C2=O)cc1,0,0.29968515,9351 -192161,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.34281555,7445 -192168,O=c1[nH]c(=O)n(-c2cccc(F)c2)c(O)c1/C=C1\C=Nc2ccccc21,0,0.71351105,686 -192173,Cc1cc(Cl)cc2c(N=Nc3ccccc3C(=O)O)c(O)[nH]c12,0,0.35769215,6820 -192175,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.29187298,9744 -192177,CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.32338077,8259 -192183,CCOC(CCNC(=O)c1cc(-c2cccs2)nc2ccccc12)OCC,0,0.45959112,3894 -192195,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(F)cc1,1,0.6434842,1235 -192215,COc1ccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)cc1,0,0.6244982,1426 -192236,CCC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.31644812,8550 -192246,COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl,0,0.44042522,4344 -192247,Cc1ccc2nc(Nc3ccc(C)c(C)c3)c3nncn3c2c1,0,0.40276638,5356 -192253,CCCCN(CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.30443773,9113 -192255,COC(=O)c1cc(-c2cccc(OC)c2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.52169573,2747 -192272,COc1ccc(OC)c(CNC(=O)CCSCc2ccc(F)cc2Cl)c1,0,0.24784946,12410 -192280,COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(Cl)c1OCCOc1ccc(NC(C)=O)cc1,0,0.40609694,5247 -192281,Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1,0,0.63617843,1308 -192330,COc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1,0,0.526067,2662 -192337,Cc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O,0,0.2669045,11211 -192360,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC,0,0.15764757,19192 -192376,CC(C)CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.38054872,6058 -192418,Cc1c(Nc2nc3ccccc3n3cnnc23)cccc1[N+](=O)[O-],0,0.4607022,3875 -192437,CNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.20461556,15548 -192442,CN(/N=C/c1cccc(Br)c1)C1=NS(=O)(=O)c2ccccc21,0,0.52804154,2621 -192458,COCCNC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2cc(Cl)ccc21,0,0.23031516,13637 -192466,O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCOCC1,0,0.15267675,19596 -192480,O=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1,0,0.11374475,22133 -192486,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccc(F)cc1,0,0.380785,6048 -192491,CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.53929406,2442 -192510,COc1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1,0,0.4751314,3588 -192521,CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1,1,0.2589418,11699 -192529,COc1ccc(Nc2cc(Nc3ccccc3)ncn2)cc1,0,0.63615674,1309 -192546,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1OC,0,0.33598924,7727 -192554,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCCc1ccccc1,0,0.16960905,18285 -192567,COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1,0,0.38776067,5826 -192573,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C(N)=O)C1,0,0.25716886,11815 -192575,CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1,0,0.26838923,11130 -192593,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1OC,0,0.29883957,9387 -192598,NC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.1373272,20696 -192627,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.0904739,23158 -192649,Cc1ncc(CSc2nccc(=O)[nH]2)c(CO)c1O,0,0.32207176,8318 -192653,Cc1cc(S(=O)(=O)/N=C(\N)c2ccc(C(N)=O)cc2)cc(C)c1F,0,0.3225627,8294 -192655,O=C(Nc1ccc(Br)cc1)c1cnc[nH]1,0,0.21536054,14734 -192684,Cc1ccccc1N=C(NO)c1cccnc1,0,0.22605497,13969 -192702,COc1cc2c(cc1OC)CN(C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1)CC2,0,0.26555312,11289 -192704,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1,0,0.32360998,8249 -192706,COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1,0,0.24331947,12716 -192749,O=C(NCC(=O)N1CCCC1)c1ccc(Br)cc1,0,0.15629537,19288 -192764,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1,0,0.34588337,7319 -192767,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1,0,0.11349793,22146 -192772,CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.17368385,17957 -192783,NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1,0,0.29726946,9457 -192790,Clc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1Cl,0,0.5528623,2238 -192791,N#C/C(=C(/O)c1ccc(Br)s1)c1nc2ccccc2[nH]1,1,0.7045782,747 -192796,CCC(=O)Nc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1,0,0.54464716,2369 -192798,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,0,0.15856436,19116 -192815,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.2947828,9586 -192832,O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1,1,0.6897461,848 -192834,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.18333277,17232 -192853,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(F)cc1,0,0.2073349,15322 -192859,COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC(C)=O)cc34)oc12,1,0.5824879,1895 -192866,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)s1,0,0.30648693,9001 -192879,O=C(Nc1cccc(Br)c1)c1cc(=O)c2ccccc2o1,0,0.3389837,7600 -192882,CSc1ccc(CN(C)C(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.123309076,21584 -192885,O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cc(Cl)ccc1Cl,1,0.5032045,3074 -192906,Cc1noc(C)c1C(=O)Nc1cccc2ncccc12,0,0.5243903,2691 -192951,O=C(O)c1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1,0,0.7683676,413 -192979,NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1,0,0.21916763,14454 -193001,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3,0,0.39091635,5736 -193004,Cc1ccc(C)c(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c1,0,0.40873137,5174 -193033,Nc1cc(=O)[nH]c(SCCSc2ccc(F)cc2)n1,0,0.1477222,19965 -193061,CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(S(N)(=O)=O)cc1,0,0.29544443,9556 -193076,COc1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.562327,2124 -193085,Cc1cc(NC(=O)OC2CCCCC2)ccc1[N+](=O)[O-],0,0.31596106,8562 -193103,CC(=O)Nc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.33372384,7811 -193107,NS(=O)(=O)c1cccc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)c1,0,0.41719323,4926 -193150,N#Cc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.204302,15573 -193158,C/C(N)=C(/C#N)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.2063138,15406 -193166,COc1ccccc1CNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.095441535,22963 -193197,N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)c1,0,0.10497062,22569 -193212,CC1CN(CC(O)COc2ccc(C#N)cc2)CCN1CC(O)COc1ccc(C#N)cc1,0,0.1689672,18341 -193219,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.31751746,8504 -193234,CS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1,0,0.33249027,7865 -193235,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c(F)c1F,0,0.071385324,23682 -193253,Cc1ccccc1N1C(=O)Cc2ccccc2C1=O,0,0.5496108,2292 -193266,O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.28346854,10235 -193270,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1,0,0.16734333,18486 -193273,CSCCC(NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.15843114,19124 -193276,Cc1cc(=O)oc2cc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc12,0,0.28677103,10027 -193282,CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-],0,0.55821264,2169 -193302,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1,0,0.23537451,13247 -193329,Cc1cc(C(=O)NCc2ccccc2F)c2ccccc2n1,0,0.3367091,7694 -193335,COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O,0,0.5128551,2898 -193343,CSc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.36616758,6502 -193369,Nc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.3028059,9201 -193382,CC(C)N(CC(N)=O)c1ncnc2sc(-c3ccccc3)cc12,0,0.39304483,5656 -193401,COc1ccccc1CNC(=O)CN1C(=O)c2cccc(N)c2C1=O,0,0.24680954,12487 -193407,CCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.19134068,16594 -193424,COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.55171764,2264 -193442,COCCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.07816652,23541 -193479,COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)cc1,0,0.19704993,16142 -193483,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.2519679,12131 -193525,Cc1cc(C(=O)Nc2ccccc2C(=O)O)c(C)o1,0,0.16618818,18556 -193533,CCc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.18306585,17258 -193548,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(F)cc1,0,0.25639075,11860 -193553,COc1ccc(-c2ccc(SCC(=O)N3CC(=O)Nc4ccccc43)nn2)cc1,0,0.20758101,15300 -193565,Cc1nc(NC(=O)c2cc3ccccc3o2)sc1C,0,0.5030266,3081 -193578,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NC1CCCCC1,0,0.14236149,20339 -193585,COc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0,0.25920784,11683 -193587,Cc1cc(C)cc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.21516322,14749 -193596,CC1CCCCC1NC(=O)CN1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.12600853,21398 -193604,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0,0.4722274,3651 -193609,CNCC(O)c1ccc(O)cc1,0,0.29467437,9588 -193633,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.07223008,23663 -193643,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.10358168,22637 -193661,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.09637113,22931 -193679,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1,0,0.08398515,23375 -193684,C=CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC=C,0,0.24666901,12496 -193708,CCN1C(=NCC(C)C)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.205024,15510 -193732,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.1046382,22594 -193753,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.0884263,23235 -193789,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1Br,0,0.10736829,22450 -193801,Cc1ccc(CN2[C@@H](CC3CCCCC3)COCCS2(=O)=O)cc1,0,0.14486569,20161 -193809,CCCCCCc1ccc(N2C[C@H](CCCCC)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.17560926,17827 -193814,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2Br)=NO1,0,0.38737833,5841 -193820,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1F,0,0.16577081,18584 -193821,C[C@@H](CSc1ccccc1)CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.16847855,18386 -193825,O=[N+]([O-])c1cccc(CN2C[C@@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1,0,0.21474805,14781 -193838,CCCCCc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1,0,0.46482962,3785 -193839,CCCCCc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1,0,0.39999008,5449 -193883,Cc1ccc(CN2[C@@H](c3ccccc3)COCCS2(=O)=O)cc1,0,0.18198703,17353 -193891,O=C1CCN(CCc2ccccc2)CCN1CCO,0,0.15997432,19013 -193901,CCCn1c(C(CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.58357257,1882 -193906,CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.75649714,463 -193917,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2cccc(Br)c2)c1,0,0.3332769,7834 -193944,Cc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.12773882,21285 -193964,O=C(NCCCN1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.26733556,11189 -193983,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.3423,7470 -193988,CSc1cccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)c1,0,0.4101907,5133 -193994,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.18140462,17384 -194004,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCc2ccccn2)n1,0,0.23150086,13558 -194029,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3F)ccc21,0,0.17158,18121 -194038,CCCN(CCC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.1096091,22330 -194039,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N,1,0.49882653,3154 -194044,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,0,0.47861147,3516 -194051,CS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.117966406,21881 -194068,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21,0,0.20490222,15522 -194078,Cc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)cc1Cl,0,0.51611733,2833 -194088,COc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1,0,0.38641888,5869 -194093,CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.4883727,3351 -194096,Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1,0,0.46610337,3764 -194097,CCN(CC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.12680607,21342 -194106,CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.31221247,8723 -194113,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCC(C)CC3)cc2)cc1,0,0.19626111,16203 -194119,CCOC(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.09826529,22851 -194145,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23601201,13199 -194165,CCCCN(C)CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.09321749,23053 -194168,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.19188197,16541 -194191,Cc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.17662857,17746 -194212,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.098716214,22827 -194213,O=C(NC1CCC(=O)N(CCSc2ccccc2)CC1)OCc1ccccc1,0,0.10181617,22709 -194227,COc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.46481827,3786 -194254,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)CC1,0,0.14306995,20300 -194273,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.077143125,23564 -194277,CCOC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09362656,23040 -194280,Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.15401866,19478 -194281,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.073791355,23638 -194286,CN(CC(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.15247688,19609 -194312,COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.35384268,6982 -194316,COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.38384688,5949 -194360,COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.3234554,8255 -194370,C=CCn1cc(C(=O)NCCN(CC)CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.2727427,10848 -194382,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.28597325,10074 -194384,CCn1cc(C(=O)NCCCN2CCCC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.26750126,11179 -194392,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCc2ccc(Cl)cc2)c(C)o1,0,0.16842835,18389 -194393,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1OC,0,0.18734494,16903 -194414,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1OC,0,0.23474534,13301 -194434,Cc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cn1,0,0.65660423,1107 -194439,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2240246,14116 -194440,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.18923894,16760 -194445,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)cc1,0,0.2775206,10567 -194450,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.26414454,11386 -194484,COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)c1,0,0.50779855,2982 -194490,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.45412898,4011 -194494,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(Br)c1,0,0.5056253,3030 -194504,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1,0,0.5850796,1865 -194513,CC(C)N(CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1,0,0.32726288,8089 -194514,CCc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.09992606,22786 -194538,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)cc1,0,0.07422146,23630 -194544,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1OC,0,0.08996131,23185 -194553,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.09774813,22877 -194557,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3=O)CC1,0,0.29456356,9600 -194564,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3Cl)c(C)o2)c1,0,0.15448666,19437 -194566,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc(F)cc2)c(C)o1,0,0.15527222,19374 -194570,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1,0,0.33392778,7804 -194583,Cc1ccc(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1C,0,0.1293125,21186 -194584,COc1cccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.26662865,11232 -194592,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.087993234,23247 -194593,O=C(COc1ccccc1)N1CCN(C(=O)COc2ccccc2)CC1,0,0.10688228,22478 -194612,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccncc1,0,0.39095423,5731 -194614,CCCN(CCC)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.5547607,2212 -194629,Cc1cc(OC(C)C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.14002906,20516 -194643,CC(Oc1ccccc1Cl)C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.1385711,20604 -194646,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.3188407,8448 -194649,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.12338206,21577 -194651,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.5581373,2170 -194654,COc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.11903384,21815 -194659,CCc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.14919297,19861 -194663,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)cc3OC)c(C)o2)c1,0,0.14803395,19948 -194670,CC1CCCC(C)N1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.077659145,23554 -194680,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)c1,0,0.085054025,23348 -194690,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)c1,0,0.11560034,22029 -194699,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3C(C)CCCC3C)c(C)o2)c1,0,0.07926961,23511 -194717,CCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.12106529,21712 -194725,CCN(CC)CCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1,0,0.43709096,4416 -194730,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1)c1ccccc1,0,0.16298023,18798 -194752,CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)CC1,0,0.13733955,20695 -194753,COc1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.25059867,12235 -194757,Cc1cc(C)cc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.26015058,11626 -194759,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.11537579,22044 -194777,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(OC)c(OC)cc21,0,0.43877894,4376 -194786,Cc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.16097745,18942 -194799,CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.1739181,17938 -194801,COc1ccc(Cl)cc1NC(=O)c1noc(C)c1[N+](=O)[O-],0,0.33973855,7571 -194826,Cc1ccc(CNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.14303522,20301 -194832,O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CC1,0,0.3220523,8319 -194846,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.17787738,17648 -194865,CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.10273688,22672 -194872,CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)ccc21,0,0.48567024,3400 -194883,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.3051252,9075 -194916,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c1,0,0.2572581,11807 -194917,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.29315105,9677 -194934,COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c1,0,0.27266082,10852 -194936,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.06818968,23749 -194940,COc1ccc(OC)c(CNC(=O)OCc2nccnc2C(=O)Nc2ccc(Br)cn2)c1,0,0.36258435,6638 -194942,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.12875329,21223 -194948,COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1,0,0.26483232,11341 -194952,COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1,0,0.16713613,18505 -194966,O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.4012943,5394 -194973,O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCOCC1,0,0.115190916,22062 -194985,Cc1noc(C(=O)N2CCN(c3ccccc3)CC2)c1Cl,0,0.15715365,19233 -194986,Cc1nc2ccccc2c2oc(C(=O)N3CCCC(C)C3)cc12,0,0.36298156,6617 -195007,CC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2c(C)ccc(C)c21,0,0.80308,277 -195013,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1,0,0.62017965,1468 -195018,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.22568567,13991 -195030,CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1,0,0.21957242,14428 -195033,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1,0,0.1871951,16913 -195040,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c(Br)c1,0,0.17065158,18203 -195048,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1,0,0.17103098,18175 -195050,O=C(Nc1cccc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.18102023,17415 -195055,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1,0,0.17103098,18176 -195072,CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)c1,0,0.13665737,20744 -195084,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)NCCN(C)C)c(=O)c23)CC1,0,0.29840973,9406 -195091,COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1,0,0.19307366,16444 -195096,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(F)c3)cc2N)cc1,0,0.4088136,5171 -195116,COc1ccc2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2c1,0,0.2820465,10312 -195121,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)Nc1ccc(F)cc1F,0,0.20400625,15596 -195164,CC1CC(C)CN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1,0,0.23499916,13279 -195186,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)CC1,0,0.094625175,22993 -195191,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(C(N)=O)ccc4OC)ccc3c2=O)c(OC)c1,0,0.22980624,13682 -195193,Cc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1F,0,0.12587497,21413 -195197,NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4cccc(Br)c4)c(=S)[nH]c3c2)CC1,0,0.124511875,21495 -195207,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(OC)c1,0,0.13038175,21122 -195210,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.37050152,6377 -195228,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1OC,0,0.1778551,17652 -195230,O=C(NCc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.2006048,15863 -195234,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1Cl,0,0.15783554,19180 -195256,CC(C)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.20429383,15575 -195274,CCC1CCCCN1CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.13964365,20544 -195277,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c(OC)c1,0,0.09228222,23087 -195304,CCc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.5215782,2751 -195323,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.2307074,13604 -195338,O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.12805529,21266 -195355,O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.25843784,11727 -195370,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.3137727,8654 -195382,Cc1ccc(O)c(NC(=O)c2cc(-c3cccs3)on2)c1,0,0.5296072,2593 -195385,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.18324956,17242 -195393,Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)c1,0,0.24298325,12733 -195394,Cc1sc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.102994,22660 -195403,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(Cl)c1,0,0.17279345,18021 -195404,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.19271444,16477 -195414,CSc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.59098136,1786 -195427,O=C(NCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,0,0.29773387,9437 -195431,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)c1,0,0.23442401,13335 -195437,COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCOCC5)c4c3=O)CC2)cc1,0,0.17207478,18086 -195452,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCC3)nn2c1C,0,0.22141941,14289 -195455,COc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1,0,0.16140448,18917 -195462,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccc(C)cc3)c(C)n2n1,0,0.19287024,16459 -195464,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2c1=O,0,0.31179243,8743 -195467,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.21343777,14891 -195505,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2ccccc2c1,0,0.35353023,6996 -195506,CCOC(=O)N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.44634026,4182 -195512,CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1,1,0.23676701,13148 -195526,O=C(Nc1ccccc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccco1,0,0.17007647,18242 -195536,O=C(O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.06100134,23844 -195538,CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.27326792,10816 -195539,Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1[N+](=O)[O-],0,0.1234266,21571 -195540,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.1019956,22700 -195544,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.16402142,18729 -195559,O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc21,0,0.852222,145 -195566,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.19940636,15944 -195582,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=N)N21,0,0.19673257,16162 -195597,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1,0,0.15923554,19062 -195598,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1,0,0.21269661,14943 -195604,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.19887789,15985 -195611,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.3941953,5624 -195613,COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)c1,0,0.44723892,4167 -195618,O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)on1,0,0.26206297,11507 -195624,CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.29053783,9814 -195645,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.36531982,6540 -195647,COc1ccccc1-c1cc(C(=O)NCCCN2CCOCC2)no1,0,0.2955459,9551 -195660,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)cc1,0,0.24980474,12278 -195667,Cc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1Cl,0,0.2427867,12745 -195678,O=C1CCCN2N=C(SCC(=O)Nc3ccc(F)cc3F)SC2=N1,0,0.25563025,11908 -195683,O=C1CCCN2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)SC2=N1,0,0.27946472,10452 -195713,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NNS(=O)(=O)c1ccccc1,0,0.25600848,11882 -195717,Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.25302544,12075 -195719,CN(C)Cc1c(C(=O)N/N=C/CCc2ccccc2)nnn1-c1nonc1N,0,0.5388036,2450 -195720,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccccc2)cc1,0,0.2739088,10771 -195733,Cc1ccc(S(=O)(=O)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.4569558,3947 -195746,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c1,0,0.22028084,14387 -195819,COc1ccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)cc1,1,0.63121444,1355 -195828,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.21201602,15001 -195840,CC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.09668663,22917 -195854,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nonc2N)n1,0,0.6209878,1463 -195881,O=C(c1ccco1)N1CCN(Cc2nnc(-c3ccccc3F)o2)CC1,0,0.1527018,19593 -195892,CC1=Nc2cc(C(=O)N3CCCC3)ccc2Sc2ccc(C)cc21,0,0.6388287,1284 -195903,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2ccccc2S3)CC1,0,0.39506,5601 -195906,COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1,0,0.25672776,11838 -195908,COc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCc1cccc(C(=O)O)c1,0,0.41342515,5032 -195930,CCCCOc1ccc(OCCNC(=O)c2ccco2)cc1,0,0.198158,16053 -195939,CCNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12,0,0.39828217,5510 -195944,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NC(C)c1ccccc1,0,0.33410686,7796 -195947,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCCc1ccccc1,0,0.11291387,22178 -195952,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.11874424,21835 -195968,CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.36182985,6663 -195975,CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(CC)c(=O)n2CC,0,0.38400364,5944 -195982,CCCC1=Nc2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2Sc2ccccc21,0,0.4198816,4844 -196006,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(Oc3ccccc3Cl)nc12,0,0.4937271,3252 -196047,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.13636263,20767 -196056,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1c(F)cccc1Cl,0,0.14931755,19852 -196058,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.15636246,19285 -196062,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NC1CCCCC1,0,0.090793476,23145 -196068,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)cc1NN1CCCCC1,0,0.34314126,7428 -196083,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.07886228,23521 -196101,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1OC,0,0.332787,7860 -196102,O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1,1,0.81987834,233 -196121,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.10280254,22669 -196122,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)o2)cc(OC)c1OC,0,0.39446747,5616 -196139,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.24469122,12643 -196163,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1,0,0.21474087,14782 -196192,Cc1ccc(N(C)S(=O)(=O)c2c(C)noc2/C=C/N(C)C)cc1,0,0.51110613,2922 -196197,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2F)CC1,0,0.12326069,21587 -196198,Cc1ccc(CN(C)S(=O)(=O)c2c(C)noc2/C=C/N(C)C)cc1,0,0.35119855,7072 -196206,Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)cc1,0,0.17751768,17686 -196212,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc1c32,0,0.28792873,9961 -196217,CCOc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.2376918,13090 -196226,O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.07731405,23562 -196231,O=C(Nc1ccccc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.085192256,23340 -196234,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1cccc(Cl)c1,0,0.2096733,15162 -196247,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(OC)c2)CC1,0,0.5106337,2933 -196248,O=S(=O)(c1cccc2nsnc12)N1CCCCC1,0,0.14458838,20182 -196253,CCOC(=O)c1cc(S(=O)(=O)NCc2ccco2)cn1C,0,0.13199036,21025 -196258,COc1cc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc(OC)c1,0,0.24736863,12443 -196262,O=C(COc1nsnc1N1CCOCC1)Nc1ccccc1Cl,0,0.22896697,13741 -196286,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.33008796,7958 -196296,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.16341083,18769 -196314,COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O,0,0.08755064,23269 -196319,O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCOCC1,0,0.14453427,20189 -196328,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2740891,10764 -196337,COc1ccc(N2CCN(C(=O)c3sc4ncn(CC(=O)N5CCCCC5)c(=O)c4c3C)CC2)cc1,0,0.18157122,17377 -196345,Cc1c(C(=O)C(=O)N2CCOCC2)c2ccccc2n1Cc1ccccc1,0,0.28465232,10158 -196374,O=C(NC(=S)NCc1ccco1)c1ccccc1[N+](=O)[O-],0,0.37531295,6237 -196392,CCOC(=O)Cc1csc(NC(=O)c2cc(C)on2)n1,0,0.2344834,13331 -196394,CCOc1ccccc1NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.33612478,7716 -196397,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2OC)c(C)n(C)c1C,0,0.20328486,15657 -196405,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC,0,0.18910313,16768 -196421,COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.22306004,14188 -196438,O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.13227513,21009 -196450,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Br)cc2NC1=O,0,0.14853835,19904 -196463,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.23395927,13378 -196468,O=C(NC1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.10458134,22598 -196472,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.1221495,21643 -196510,CCOC(=O)C1CCN(C(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1,0,0.13138202,21066 -196512,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCC4=CCCCC4)nc(C)c3c2C)cc1,0,0.1372014,20701 -196514,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1,0,0.22407508,14111 -196521,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc(OC)c1OC,0,0.23683082,13141 -196524,COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)c(OC)c1,0,0.44843978,4138 -196525,COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)cc1Cl,0,0.14766835,19970 -196532,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCCC(C)C4)c(=O)c3c2C)cc(OC)c1OC,0,0.15167785,19672 -196544,CCCCN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.11812943,21871 -196554,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)cc1,0,0.10766752,22431 -196556,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.164599,18671 -196566,COc1ccc(OC(C)C(=O)NC2CCCCCC2)cc1,0,0.15756463,19200 -196583,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCN4CCN(C)CC4)nc(C)c3c2C)cc1,0,0.12155481,21682 -196584,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.2572478,11809 -196595,CC1CCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.13405357,20904 -196606,O=C(NCCc1ccccc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.15434316,19449 -196622,COc1ccc(C2=NN(CCC(=O)NC3CCCCCC3)C(=O)CC2)cc1,0,0.20187646,15759 -196626,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)CC1,0,0.17698614,17717 -196632,COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07683169,23576 -196643,CCOc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.23098807,13591 -196659,CC1CC(C)CN(CCCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)C1,0,0.2620198,11510 -196676,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1,0,0.14944361,19846 -196681,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)CC1,0,0.17553432,17835 -196692,Cc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18006644,17477 -196715,CCc1ccc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.4267721,4666 -196739,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(OC)c(OC)c3)C2)CC1,0,0.14736715,19989 -196748,CCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)nc3c2)CC1,0,0.49556383,3214 -196763,CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OCC,0,0.15622136,19297 -196782,COc1ccc(CN2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.1575204,19206 -196785,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2)C(=O)CS3)CC1,0,0.05611474,23890 -196814,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1OC,0,0.15922733,19064 -196823,Cc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.15239787,19620 -196824,COc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,1,0.20267792,15702 -196826,Cc1nn(CC(=O)N2CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.23723753,13119 -196827,CC(NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.16416545,18717 -196842,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCCC1,0,0.090309314,23168 -196856,Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.28427917,10194 -196893,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(Cl)cc1,0,0.19162981,16571 -196900,COc1ccccc1NC(=O)c1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.19511911,16284 -196902,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.30433464,9117 -196904,CCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.14221686,20347 -196909,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)ncn1,0,0.56754285,2064 -196959,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)cc1,0,0.50644815,3014 -196964,CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1,0,0.23265344,13474 -196965,O=C(NCc1ccccc1Cl)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.11562675,22026 -196967,CCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC,0,0.20681152,15365 -196968,CCC(C)N(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.14824942,19924 -196980,O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.19603182,16218 -196984,CN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O,0,0.5158772,2838 -196993,CCCCN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.1241057,21528 -196997,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.15207246,19640 -197014,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccco1,0,0.1844246,17148 -197037,COc1ccc(CNC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.2498206,12277 -197038,COc1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=NS(=O)(=O)c2ccccc2N1,0,0.17433132,17921 -197059,O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.1297083,21162 -197062,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCCC1,0,0.14394614,20233 -197067,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(F)cc2)c1,0,0.25879747,11703 -197081,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC(C)(C)NC4(C)C)cc2)CC1,0,0.3576296,6822 -197082,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1,0,0.2621785,11498 -197115,O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.16115986,18932 -197124,CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1,0,0.36531293,6541 -197131,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.17219394,18071 -197176,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1,0,0.32098973,8364 -197178,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.122563176,21623 -197179,COc1ccccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.083102845,23405 -197199,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Br)cc1,0,0.16208474,18863 -197205,COc1cccc(C(=O)COC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.12832303,21251 -197216,O=C(NCCN1CCOCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.12781337,21280 -197232,Cc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1,0,0.11564831,22023 -197235,CN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1,0,0.4284949,4630 -197241,CC(C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1199796,21763 -197245,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,0,0.92390037,43 -197253,CCc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.15613465,19302 -197260,COc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.12629749,21380 -197262,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1F,0,0.116990864,21938 -197263,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.1304683,21117 -197264,COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.27291653,10837 -197301,COc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(=O)(=O)c2ccccc2)cc1,0,0.21834388,14508 -197314,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.2760264,10654 -197337,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1,0,0.16612011,18559 -197343,CN1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1,0,0.44792742,4151 -197385,O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.273369,10809 -197392,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.5252811,2673 -197394,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1Cl,0,0.14699194,20014 -197405,Cc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)c1cccc(Cl)c1,0,0.18676801,16951 -197407,CCOc1cc(S(=O)(=O)Nc2ncn[nH]2)ccc1Br,0,0.32182354,8328 -197409,CC1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1,0,0.24558155,12580 -197411,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.2268225,13900 -197421,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1,0,0.1388557,20581 -197433,CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1,0,0.2284565,13772 -197434,Cc1nc2ccc(NC(=O)c3cccs3)cc2s1,0,0.18106422,17412 -197438,O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1Cl,0,0.33699232,7682 -197461,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1,0,0.17371868,17954 -197462,O=C1Nc2ccccc2C(=O)N2[C@H](c3cccc(Br)c3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12,0,0.27473125,10724 -197466,CC(=O)CCC(C)=O,0,0.20855716,15231 -197471,Cc1cccnc1,0,0.19240089,16504 -197488,C[C@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5156982,2840 -197489,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.32381532,8236 -197496,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.3256029,8154 -197502,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.18874319,16792 -197505,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.3256029,8155 -197519,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(Cl)c1,0,0.3999379,5452 -197529,CC(C)c1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1,0,0.21885635,14479 -197534,O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2cccc(F)c2F)C1,0,0.19702522,16145 -197552,O=C(Nc1ccnn1C1CCN(C(=O)c2cc(Cl)ccc2F)CC1)C1CCOC1,0,0.1671294,18506 -197576,CCCNC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.08377556,23387 -197581,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3csc(C(C)C)n3)cc2)CC1,0,0.16062488,18960 -197590,CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1,0,0.26928914,11074 -197634,CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)CCC3)C1,0,0.17821176,17624 -197638,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCCN1CCOCC1,0,0.15709218,19240 -197654,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1,0,0.11795985,21882 -197658,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1,0,0.15603031,19309 -197661,COc1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1,0,0.27256653,10856 -197662,COc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1C(=O)N1CCCCC1,0,0.13913041,20571 -197678,Cc1noc(C)c1C(=O)Nc1ccc2ccccc2c1,0,0.40982512,5143 -197700,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc2c(c1)OCO2,0,0.36936066,6412 -197704,CCN(CC)c1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.6573917,1100 -197709,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccc(F)cc1,0,0.5045504,3058 -197711,O=S(=O)(Cc1nnnn1-c1ccc(Br)cc1)c1ccc(F)cc1,0,0.4074367,5210 -197726,CCn1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)cn1,0,0.21401283,14849 -197732,Cn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.14159955,20385 -197735,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c1C,0,0.18102199,17414 -197740,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.14779243,19961 -197743,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cnccn2)no1,0,0.23462692,13316 -197789,CCc1nc(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)cs1,0,0.15901573,19079 -197828,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.21627356,14658 -197830,Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnn(-c4ccccc4C)c3)no2)cn1,0,0.38492554,5906 -197832,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc1F,0,0.15626775,19290 -197848,COc1cccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1,0,0.2869552,10019 -197852,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl,0,0.17753662,17683 -197858,CC(C)CCC(=O)N1CCOC1=O,0,0.11693406,21942 -197866,CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.2873626,10001 -197873,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.3432104,7426 -197874,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccn3)nnc12,0,0.18199608,17352 -197876,COC(Cc1ccccc1N1CCCC1=O)OC,0,0.14119193,20424 -197884,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.1002592,22772 -197896,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.19741061,16108 -197898,COc1ccccc1N1CCN(C(=O)C(=O)c2c(C)n(C)c3ccccc23)CC1,0,0.50617164,3019 -197912,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.2803836,10398 -197914,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.16493084,18652 -197920,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Br)c4)C(=O)N23)c1,0,0.043982293,23966 -197921,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.14528936,20132 -197926,Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCOCC4)nnc23)cc1,0,0.18512656,17085 -197928,Cc1c(C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C,0,0.34650862,7294 -197929,CCC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.15449405,19436 -197946,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.16456893,18674 -197948,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCCC3)nc(C)n12,0,0.1761891,17777 -197952,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cc3sccc3n12,0,0.19354866,16405 -197963,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sc(C)cc3n12,0,0.1845656,17127 -197966,COc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CCCC3)CC2)cc1,0,0.13554552,20820 -197991,COCCn1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O,0,0.2019597,15756 -198001,O=C(c1cc(COc2c(F)cccc2F)on1)N(Cc1ccccc1)CC1CC1,0,0.23249955,13482 -198027,Cc1cccc(CC(C)NC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1,0,0.39805502,5519 -198035,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1,0,0.076888256,23571 -198056,Cc1csc(C(C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1,0,0.1532585,19551 -198064,CCCc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.17341489,17972 -198069,O=C(NC1CCCN(Cc2ccccc2F)C1)c1cccc(N2CCCC2=O)c1,0,0.12278077,21612 -198148,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.118905336,21823 -198153,Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O,0,0.1401995,20503 -198166,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.35425952,6959 -198167,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCCC(O)C1,0,0.12188306,21662 -198179,O=C(NC(=S)NCc1ccccc1)c1cccs1,0,0.3871789,5847 -198198,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.2398843,12945 -198201,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Br)cc2)o1,0,0.23845124,13042 -198205,CCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12,0,0.3425576,7454 -198213,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCN3CCCO3)C2)cc1,0,0.115997024,22000 -198226,COc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.10465967,22591 -198231,Cn1cc(CCC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cn1,0,0.19958548,15929 -198252,Cc1csc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.14819191,19930 -198263,CCN(CC1CCCO1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1,0,0.42239532,4764 -198272,NC(=O)C1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.0987244,22826 -198302,COc1cc(C(=O)NC(C)Cc2ccccn2)ccc1OC1CCN(C(C)=O)CC1,0,0.11903808,21814 -198307,Cc1nc(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)sc1C,0,0.23235452,13494 -198311,NC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.2034528,15640 -198318,COc1cc(Cl)ccc1OCc1cc(C(=O)NCC(C)(C)N2CCOCC2)no1,0,0.24147512,12850 -198328,CCCCc1nc2cc(C(=O)NCc3cn(C)nc3C)ccc2o1,0,0.17730592,17704 -198352,CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2nc(C)cs2)no1,0,0.4070296,5221 -198357,CC(NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccc(F)cc1,0,0.19328946,16424 -198359,COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.22621079,13951 -198365,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnc(C)s4)C3)cc2)c1,0,0.4749923,3591 -198381,O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2nccs2)CC1,0,0.15832014,19131 -198383,CSc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.14006083,20510 -198386,Cc1csc(CN(C)C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.13185355,21035 -198394,CCCc1ccc2oc(C(=O)N3CCC(O)CC3)c(C)c2c1,0,0.20856704,15230 -198398,COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1,0,0.21888275,14478 -198402,COc1cc(C)ccc1OCc1cc(C(=O)NCc2ccncc2)no1,0,0.24937353,12305 -198413,O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCC(O)CC1,0,0.2173995,14573 -198427,CC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.2317629,13539 -198434,COc1ccc(CCC(=O)N2CCCC(Nc3ccc(OC)cc3)C2)cc1,0,0.18368363,17207 -198445,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ccccc2o1,0,0.28001612,10425 -198462,CN(Cc1ccc(F)cc1)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.37172824,6339 -198463,NC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1,0,0.20757325,15302 -198467,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CC2CCCCO2)no1,0,0.18790126,16861 -198480,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)Oc2ccccc21,0,0.44771144,4156 -198483,CCn1c(C)c(C)c2cc(C(=O)NCCN3CCCCCC3)ccc21,0,0.3564427,6869 -198484,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(Br)c1,0,0.27993786,10432 -198495,COc1ccccc1NC(=O)CSCc1cc(=O)n2c(C)csc2n1,0,0.18616198,16996 -198498,COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.2168705,14619 -198502,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1cccc(F)c1,0,0.43792763,4397 -198525,CCc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.25849777,11722 -198552,COc1ccc(NS(=O)(=O)c2csc(C(=O)N3CCCC3)c2)cc1,0,0.19679886,16156 -198560,CCCc1nn2c(=O)cc(CSCC(=O)Nc3nnc(CC)s3)nc2s1,0,0.0784807,23529 -198564,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccc1Cl,0,0.061273087,23839 -198565,Cc1ccc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)c(C)c1,0,0.121382125,21690 -198581,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.29169732,9752 -198585,Cc1[nH]c(C)c(S(=O)(=O)NCC(C)c2ccccc2)c1C(=O)N1CCCCC1,0,0.18049978,17451 -198596,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.26518494,11318 -198607,COC(=O)c1cc(S(=O)(=O)NCCCc2ccco2)c[nH]1,0,0.137381,20690 -198624,CCn1c(=O)c(CCC(=O)NCC2CCCO2)c(C)c2c(C)nn(-c3ccc(C)cc3)c21,0,0.26587227,11272 -198626,Cc1ccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.5292422,2602 -198629,COc1ccc(OC)c(CNS(=O)(=O)c2cn(C)cn2)c1,0,0.23712607,13127 -198635,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.31267643,8705 -198641,COc1cc(Cl)c(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c(OC)c1,0,0.20242287,15721 -198643,COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc(OC)c1OC,0,0.4359437,4445 -198657,CSc1ccc(CCNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.281114,10354 -198673,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.24841535,12378 -198676,CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.123240046,21589 -198685,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1,0,0.29201525,9739 -198687,Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1,0,0.0964401,22928 -198689,COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1OC,0,0.67673075,950 -198712,Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)o1,0,0.2701286,11008 -198713,CCc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1,0,0.25970793,11653 -198723,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.24375506,12698 -198727,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)ccc21,0,0.23924655,12984 -198749,COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.59877264,1698 -198751,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1cccc(C)c1)C2,0,0.21575952,14702 -198757,CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,0,0.52799773,2624 -198760,CCn1c(=O)c(CCC(=O)NCCN2CCOCC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21,0,0.19834034,16036 -198762,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)CC1,0,0.41512424,4983 -198769,CCOc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.16907032,18331 -198789,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)cc1,0,0.3275935,8073 -198818,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCC(C)c1ccccc1,0,0.4497732,4103 -198824,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC(C)C)cc1,0,0.49291587,3275 -198836,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)on1,0,0.4724255,3644 -198854,COc1cccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,0,0.23524524,13259 -198855,Cn1cnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.24698225,12475 -198865,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCC1,0,0.2825343,10291 -198870,Cc1cccc(N(C)S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.34335917,7422 -198900,CCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.5164064,2827 -198907,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCCC1,0,0.45846772,3922 -198909,CCCN(c1ccccc1F)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.60853636,1583 -198929,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccn1,0,0.1544994,19435 -198931,COc1cc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc(OC)c1,0,0.15578963,19327 -198942,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2)c1,0,0.69805694,788 -198946,Cc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.23716433,13126 -198949,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.58463335,1869 -198966,COc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.21074736,15093 -198974,CC(CNS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccccc1,0,0.21005638,15136 -198981,COc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.145227,20134 -198986,CCOc1nc2cnccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O,0,0.2493976,12304 -198991,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccccc1F,0,0.11553604,22033 -198999,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.48627442,3389 -199012,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccco1,0,0.34897408,7172 -199013,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccccc1OC,0,0.5152349,2847 -199017,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c(C)c1,0,0.17331319,17980 -199023,Cc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21,0,0.15329592,19547 -199027,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl,0,0.26265952,11472 -199036,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.20136705,15798 -199052,CCOc1nc2cnccc2n(CC(=O)Nc2ccccc2F)c1=O,0,0.25708884,11819 -199054,O=C(CCc1nnc2ccc(N3CCOCC3)nn12)Nc1ccc(F)cc1F,0,0.10072707,22753 -199065,CCOc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.17055176,18211 -199075,CCc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.22943315,13712 -199079,COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.16917148,18324 -199093,Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.2784815,10507 -199097,CCCNc1c(NS(=O)(=O)c2ccc(NC(=O)CC)cc2)c(=O)oc2ccccc12,0,0.41767162,4911 -199104,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(Br)o2)CC1,0,0.1887794,16790 -199111,O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.26294583,11455 -199119,Cc1c(NC(=O)c2ccc3nsnc3c2)cccc1[N+](=O)[O-],0,0.47340095,3628 -199130,COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1,0,0.36598355,6512 -199139,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1,0,0.26080224,11584 -199166,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1,0,0.17270541,18030 -199174,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC,0,0.15108769,19714 -199212,CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1,0,0.48992464,3327 -199219,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3)nc2s1,0,0.09576093,22950 -199237,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1C,0,0.20867354,15225 -199243,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1,0,0.11267774,22193 -199245,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)NCc2ccccc2Cl)c(C)n1C,0,0.21684617,14621 -199258,CCc1ccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)o1,0,0.3037794,9149 -199263,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCCC2=O)cc1C,0,0.16905421,18336 -199264,Cc1occc1C(=O)N1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1,0,0.17330192,17983 -199304,CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(F)cccc4c3C)CC2)CC1,0,0.11749001,21914 -199307,CCCCc1nc2cc(C(=O)N3CCNC(=O)C3CC(=O)OC)ccc2o1,0,0.22244763,14222 -199311,O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC1,0,0.19138543,16590 -199314,CCOC(=O)c1csc(CCNC(=O)c2oc3c(Cl)cc(C)cc3c2C)n1,0,0.6105614,1563 -199319,Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1,0,0.23321134,13441 -199332,CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c1,0,0.20348099,15637 -199334,CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1,0,0.08640136,23306 -199360,Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(COc2cncc(Cl)c2)on1,0,0.22513753,14025 -199374,CC(=O)c1ccccc1C(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1,0,0.20243359,15718 -199375,O=C(NC1CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09632481,22934 -199382,COc1ccccc1CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.11327148,22165 -199386,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cnn(CC)c2)C1,0,0.20411824,15587 -199387,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1,0,0.37678137,6180 -199393,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)nc(C)n1,0,0.29278433,9697 -199401,Cc1ccc2c(C)c(C(=O)NCCN3CCOC3=O)oc2c1C,0,0.32947242,7987 -199412,COc1ccc(CCC(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1OC,0,0.30483997,9084 -199414,Cc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccccc3)C2)cc1C,0,0.112093166,22215 -199454,O=C(NCCc1nc2ccc(Cl)cc2[nH]1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.226083,13966 -199470,CSc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1,0,0.14075525,20457 -199484,O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cccc(OC(F)(F)F)c1,0,0.10491094,22572 -199502,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCCCC3)c2)CC1,0,0.10558772,22542 -199530,COc1ccc(C(=O)N(C)CCCC2CCCC2)cc1OC1CCN(C(C)C)CC1,0,0.13606367,20788 -199532,CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.1606363,18959 -199546,Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.13183464,21037 -199556,COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.2334852,13417 -199559,CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1,0,0.4041302,5302 -199562,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc(Cl)cc2)CC1,0,0.16806969,18415 -199571,CC(C(=O)NCCCc1ccccc1)n1cccc1C(=O)c1ccccc1,0,0.27876577,10489 -199572,CC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1,0,0.54000694,2428 -199573,O=C(Nc1ccccc1Cl)c1ccc2nc(N3CCOCC3)sc2c1,0,0.47003165,3689 -199582,CCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2cc3occc3n12,0,0.15537639,19363 -199595,CC(CNC(=O)c1cc(COc2c(F)cccc2F)on1)Oc1cccnc1,0,0.2523212,12114 -199600,COc1cccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)c1,0,0.2997989,9346 -199603,COc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.23589884,13207 -199627,CCOc1ccccc1NC(=O)C(CC)Sc1nc2ccncc2[nH]1,0,0.1894477,16741 -199637,CSc1cccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)c1,0,0.2033108,15655 -199644,CN(CCCN1CCOCC1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.18203883,17349 -199662,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2cnccn2)CC1,0,0.3062741,9011 -199680,Cc1ccccc1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.46869826,3714 -199686,O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.39479792,5606 -199688,CCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1,0,0.14402509,20229 -199713,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.12956761,21168 -199722,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccnc1Cl,0,0.35910112,6758 -199747,COc1ccc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)c(OC)c1,0,0.26429614,11375 -199753,CN(C(=O)C1CCC(=O)N(C2CC2)C1)C1CCCCC1,0,0.15965526,19036 -199757,CCN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.10187308,22704 -199761,CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)cc1,0,0.21906908,14459 -199767,COC(=O)C1CCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1,0,0.34362406,7409 -199774,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3N(C)C)C2)CC1,0,0.15418297,19464 -199779,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCn2ccnc2)s1,0,0.23992747,12940 -199802,COc1cccc(CN2CC(C(=O)N(C)Cc3nc(C)cs3)CCC2=O)c1,0,0.11607281,21996 -199803,Cc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)[nH]1,0,0.55640775,2193 -199834,CCc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.21289983,14924 -199838,O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)N1CCC2(CC1)OCCO2,0,0.19278733,16467 -199843,C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.1711322,18165 -199852,CC(=O)c1cccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)c1,0,0.35786632,6816 -199859,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccn2)CC1,0,0.150064,19803 -199863,Cc1cccc(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1C,0,0.32028177,8382 -199872,COc1ccc(OC)c(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1,0,0.35378978,6984 -199876,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCN1Cc2ccccc2C1=O,0,0.23312609,13448 -199884,CC(C)Cc1ccc(CN2CCCC(NC(=O)c3ccoc3)C2)cc1,0,0.1873634,16899 -199913,CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21,0,0.22407825,14110 -199920,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.2569906,11829 -199923,CCN1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.14609283,20059 -199928,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.439378,4363 -199934,O=C(O)c1ccccc1NC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.08546814,23334 -199935,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.19063073,16649 -199950,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21,0,0.19539101,16259 -199951,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.5555019,2204 -199966,Cc1cccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)c1,0,0.19876054,15996 -199980,COc1ccc(CCc2nnc(CCC(=O)NCC3CCCO3)o2)cc1,0,0.09384118,23030 -200002,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1,0,0.14536001,20128 -200004,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1,0,0.14938049,19848 -200007,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1F,0,0.11302986,22176 -200017,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1F,0,0.19478878,16307 -200022,Cc1ccccc1CNC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.17511722,17866 -200025,COc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)cc1,0,0.250884,12203 -200027,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NCc4ccccn4)c(=O)c3c2C)cc1,0,0.36835903,6444 -200043,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.17914695,17542 -200053,Cc1cnc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)[nH]1,0,0.124508,21497 -200054,CCn1nc(C)cc1C(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.17220211,18070 -200069,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.15080209,19742 -200072,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N(C)c3ccccc3)nc(C)n12,0,0.21853453,14497 -200082,COC(=O)c1ccccc1S(=O)(=O)NCc1nc2nc(C)cc(C)n2n1,0,0.19129147,16598 -200085,CCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)c2cc3cc(C)ccc3n12,0,0.1915119,16580 -200096,CCc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.3201444,8389 -200099,Cc1ccc(NC2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1C,0,0.1256235,21431 -200113,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4Cl)C3)sc2n1,0,0.17948748,17510 -200124,COc1cc(OC)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)cc1Cl,0,0.65539473,1117 -200127,CCOC(=O)C1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.096585974,22922 -200152,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c1,0,0.31457743,8617 -200164,CC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12854663,21236 -200166,Cc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.28845075,9923 -200167,Cc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.22819075,13790 -200174,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4C)C3)sc2n1,0,0.22139405,14293 -200188,COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.30754855,8944 -200206,COc1ccc(CCNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1OC,0,0.26529142,11308 -200210,CCc1nn(CC(=O)NCc2cccnc2)c(=O)c2cc3occc3n12,0,0.25415495,12007 -200213,CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1,0,0.20696284,15354 -200215,Cc1nn(CC(=O)NCCCN2C(C)CCCC2C)c(=O)c2cc3occc3n12,0,0.12498504,21469 -200243,Cc1ccc2cc(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.6242172,1433 -200250,CCCN1CCN(C(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.20338099,15647 -200264,Cc1cc2c(cc1S(=O)(=O)NCCc1ccc(Cl)cc1)OCC(=O)N2,0,0.28657022,10039 -200293,CCc1ncc(CN2CCCC(C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1,0,0.5053637,3040 -200313,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)c1,0,0.23890929,13005 -200317,CC1CC(C)CN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)C1,0,0.10482148,22575 -200321,CCOC(=O)C1CCCN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)C1,0,0.17037937,18223 -200325,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCNCC1,0,0.17661673,17747 -200365,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1,0,0.24691519,12481 -200367,O=C(NCc1cc(C(F)(F)F)ccc1F)C1CCC(=O)N(C2CC2)C1,0,0.10152801,22716 -200373,CSc1ncccc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.15931311,19056 -200388,C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.20577055,15448 -200392,COc1cccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)c1,0,0.16437782,18691 -200411,CCC(C(=O)N1CCC(N2CCCCC2)CC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.1623451,18842 -200412,CCOC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1,0,0.21855651,14494 -200413,Cc1nn(CC(=O)Nc2c(F)c(F)cc(F)c2F)c(=O)c2cccn12,0,0.23939058,12973 -200415,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,0,0.1276089,21288 -200416,Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2cccn12,0,0.18135107,17394 -200428,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)n2)cc1,0,0.20071033,15852 -200443,Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,0,0.11186893,22227 -200461,CCOC(=O)c1c(S(=O)(=O)N2CCC(C)CC2)c(C)n(C)c1C,0,0.17216517,18075 -200469,CCOC(=O)c1c(S(=O)(=O)Nc2ccccc2OCC)c(C)n(C)c1C,0,0.3303277,7949 -200478,CCOC(=O)c1c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(C)n(C)c1C,0,0.31345433,8667 -200480,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1OC,0,0.3856109,5885 -200494,COc1cccc(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)c1,0,0.16785282,18436 -200514,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4F)CC3)n2)cc1,0,0.18325655,17239 -200525,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.3548949,6922 -200538,CN(Cc1ccco1)C(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.13917746,20565 -200539,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.41512182,4984 -200542,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1N(C)C,0,0.46002555,3887 -200549,O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)o2)n[nH]1,0,0.34417462,7389 -200580,CC1CCCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.16061632,18961 -200588,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.19848134,16019 -200591,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(Cl)cc1,0,0.1989368,15980 -200607,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1,0,0.2473996,12438 -200609,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl,0,0.30296522,9193 -200614,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2F)CC1,0,0.35729066,6832 -200631,O=C(Nc1cccc(Cl)c1)C1CCCN(c2cnccn2)C1,0,0.21438715,14811 -200661,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.16206631,18865 -200667,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1OC,0,0.20341936,15644 -200668,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccccc1,0,0.14478378,20169 -200674,CCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.22055937,14359 -200676,CCOc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.13184915,21036 -200706,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1,0,0.32538295,8162 -200718,CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.16484036,18657 -200723,COC(=O)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.1392897,20557 -200735,CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.16498014,18646 -200753,NC(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)cs1,0,0.25287953,12081 -200763,COCCCn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21,0,0.7318887,575 -200783,CC(=O)N1CCOc2cc(S(=O)(=O)NC(C)c3ccccc3)c(Cl)cc21,0,0.39817294,5512 -200788,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.19427091,16342 -200793,CCN(C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1,0,0.21960539,14423 -200807,Cc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,1,0.23862521,13030 -200808,Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1Cl,0,0.49332947,3264 -200815,O=C(c1ccco1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.11459942,22089 -200833,NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cs1,0,0.20187482,15760 -200842,O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(F)cc1,0,0.1498447,19821 -200843,CC1CN(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c2ccccc2S1,0,0.15112868,19712 -200849,COc1cccc(CNC(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)c1,0,0.32037503,8380 -200854,O=C(NCc1cccs1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.2214209,14288 -200860,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2)cc1,0,0.3557057,6894 -200875,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.2577036,11784 -200881,C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.33214274,7879 -200894,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCCN2C,0,0.5009154,3113 -200900,CCc1nonc1NC(=O)c1oc2ccc(Cl)cc2c1C,0,0.66550654,1037 -200906,COc1ccc(N2CCN(C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.21865126,14488 -200927,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.25864112,11707 -200928,CC(C)c1ccc(NC2CCCN(C(=O)c3ccoc3)C2)cc1,0,0.17135745,18142 -200935,O=C(NCCN1CCCC(O)C1)c1cc(COc2c(F)cccc2F)on1,0,0.20377155,15615 -200943,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C(=O)OC)cc3)cc2NC1=O,0,0.16576798,18586 -200965,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.40328008,5341 -200979,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(C)cc4)o3)CC2)c1,0,0.48974916,3334 -200991,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCc4ccccc4C3)=C2)cc1OC,0,0.3415278,7504 -200995,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)cc3)=C2)cc1,0,0.37752742,6152 -201019,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.12651181,21361 -201037,COc1ccc(C(CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCCC2)cc1,0,0.43254802,4523 -201038,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(CCO)CC3)s2)cc1,0,0.25898835,11694 -201040,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1,0,0.44522002,4211 -201071,COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.09020117,23174 -201077,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)Cc2ccco2)C(=O)CO3)CC1,0,0.13369715,20923 -201096,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2,0,0.35538474,6907 -201099,O=S(=O)(NCC(c1cccnc1)N1CCc2ccccc2C1)c1ccccc1,0,0.16808583,18412 -201112,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.19646794,16185 -201119,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.110801235,22268 -201120,COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)on2)c1,0,0.32736823,8085 -201127,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)no2)CC1,0,0.24250624,12767 -201154,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3C)cc2CC1C,0,0.13893189,20577 -201155,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3[nH]c2=O)cc1,0,0.3417328,7498 -201157,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c1,0,0.19871098,16004 -201161,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.15405793,19473 -201179,O=C(Nc1ccccc1C(=O)NCc1ccccc1)C1=CSCCO1,0,0.19512853,16282 -201196,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)ccc21,0,0.22715653,13883 -201207,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccc3)=C2)cc1OC,0,0.23800726,13071 -201223,CCN1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)CC1,0,0.28362226,10223 -201235,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3F)no2)CC1,0,0.19407982,16359 -201254,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.35194024,7048 -201256,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)c1,0,0.32489592,8188 -201267,CCCN1CCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)CC1,0,0.14360173,20269 -201269,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccco1,0,0.35951838,6745 -201288,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)cc2CC1C,0,0.18755892,16880 -201305,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)c4cccc(C)c4)o3)CC2)cc1,1,0.39894536,5484 -201313,CC1CCCCN1CCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.13423684,20894 -201326,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc21,0,0.16116163,18931 -201330,CCC(Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.12117522,21705 -201336,CC(C)CN(CC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.10765855,22432 -201350,Cc1ccc(Cl)cc1N1CCN(C(=O)C(C)n2ncn3cccc3c2=O)CC1,0,0.27209282,10887 -201354,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1OC,0,0.15087254,19737 -201373,Cn1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.47255227,3640 -201385,Cn1nc(C(=O)NCCCN2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.22283421,14205 -201395,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1,0,0.35040408,7113 -201396,O=C(CSc1nc2nccnc2c(=O)n1Cc1cccs1)Nc1ccccc1,0,0.40010366,5443 -201404,CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.23564221,13229 -201424,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1C,0,0.33306354,7841 -201428,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)CC1,0,0.13342136,20936 -201436,CCc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1,0,0.3845642,5922 -201440,CCOc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.24643077,12517 -201449,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ncccc3C)cc2CC1C,0,0.12680206,21343 -201457,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.23240672,13488 -201459,CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)C1CC1,0,0.25571966,11899 -201465,COc1ccc(OC)c(CCNC(=O)c2cccc(NC(=O)C3=C(C)OCCS3)c2)c1,0,0.3548154,6924 -201485,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1,0,0.13763341,20670 -201508,O=C1CSc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2N1,0,0.13531598,20838 -201515,CC1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.101199344,22729 -201545,Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2C)c1,0,0.36367092,6590 -201568,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCCc1ccccc1,0,0.11050803,22282 -201571,CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.44877502,4130 -201573,CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.12310464,21600 -201587,O=C1COc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2N1,0,0.18821356,16841 -201598,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.24158122,12834 -201599,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc21,0,0.23704512,13131 -201604,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.21606527,14681 -201624,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC(C)c4ccccc4)CC3)cc2CC1C,0,0.13652806,20756 -201629,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C,0,0.22716059,13882 -201642,COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1OC,0,0.21377496,14873 -201654,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.16398421,18732 -201673,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccccc1,0,0.16084994,18948 -201676,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.16671647,18524 -201692,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.13703358,20717 -201703,COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(C)cc21,0,0.09579066,22949 -201711,CC1CN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2O1,0,0.14827287,19923 -201721,CN1CCN(Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1,0,0.28054178,10383 -201726,CCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.42892528,4618 -201741,Cc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1,0,0.36291796,6621 -201749,Cc1ccc(O)c(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)c1,0,0.34804088,7217 -201750,Cc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1,0,0.2477254,12414 -201763,COc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.46090725,3870 -201769,CCOc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OCC,0,0.24052104,12910 -201776,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.30379635,9147 -201778,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)cc2CC1C,0,0.1850932,17089 -201783,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC(C)c3ccccc3)cc2CC1C,0,0.20603448,15425 -201787,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)cc2CC1C,0,0.19187708,16542 -201801,COc1ccccc1CNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.18610416,17004 -201803,O=C(CCCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccccc2F)CC1,0,0.1894157,16742 -201819,O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccco1,0,0.22696371,13892 -201834,CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.11985271,21772 -201838,Cc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)ccc1Br,0,0.19288017,16458 -201842,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c[nH]1,0,0.14116293,20428 -201844,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.13071159,21107 -201846,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O,0,0.17761725,17677 -201853,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.148605,19899 -201854,COc1ccccc1OCC(=O)Nc1nc2c(s1)CCCC2,0,0.31199184,8733 -201856,CCOc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.23807205,13067 -201877,O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1,0,0.16774908,18449 -201879,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Cl)c2)c1,0,0.25943235,11671 -201883,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)OC)n(C)c1,0,0.13782208,20656 -201884,CCOC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.19255841,16487 -201917,C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.33315784,7839 -201921,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCC(=O)N2,0,0.45958832,3895 -201933,COc1ccc(OC)c(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.09028705,23170 -201937,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.18244663,17309 -201967,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2cnccn2)CC1,0,0.2083248,15252 -201988,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.30051038,9304 -202007,O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccccn2)CC1,0,0.15103544,19720 -202008,O=C(NCc1cnc2ccccn12)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.0847367,23362 -202019,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1,0,0.10626456,22509 -202029,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)C1,0,0.14041215,20491 -202038,O=C(CCNS(=O)(=O)c1ccccc1)N1CCOCC1,0,0.11999851,21761 -202039,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1,0,0.22389917,14126 -202069,COC(=O)c1cc(S(=O)(=O)NCC(C)c2ccccc2)cn1C,0,0.08803673,23245 -202074,CCc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C,0,0.08867811,23223 -202091,O=C(NC1CC1)c1cc2ccccc2o1,0,0.21402104,14848 -202103,Cc1ccc(F)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.5159662,2836 -202107,COc1ccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)CC2)cc1,0,0.33499974,7765 -202110,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCOCC1,0,0.16303384,18794 -202139,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c(C)c1,0,0.36068046,6696 -202156,COc1ccc(C(=O)N(C)Cc2ccc(C)o2)cc1OC1CCN(C(C)=O)CC1,0,0.1494584,19844 -202160,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2ccc(F)cc2)C1,0,0.22823656,13786 -202189,COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.2636105,11414 -202195,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccn4)CC3)ccc2N1C(=O)C1CCC1,0,0.1656801,18593 -202197,Cc1ccnc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.27066946,10973 -202199,O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccco1,0,0.2009885,15825 -202204,Cc1ccc(OCC(=O)NNC(=O)c2ccco2)c(C)c1,0,0.17670168,17738 -202251,Cc1ccccc1OCC(=O)NCC(=O)OCc1ccc(Br)cc1,0,0.16329402,18776 -202255,COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCOCC2)o1,0,0.45358214,4026 -202263,O=C(Nc1ccc(Cl)cn1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,1,0.22817989,13794 -202265,COc1ccc(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.2212174,14302 -202268,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.27184862,10903 -202271,Cc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.18781933,16870 -202281,COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.4036194,5330 -202298,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,0,0.22884715,13748 -202338,CC1CCCCN1CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.15035291,19777 -202382,CC(C)CCN1CCNC(=O)C1CC(=O)N(C)CCCN1CCOCC1,0,0.113312796,22161 -202390,CN(c1ccc(C(=O)Nc2cccc(O)c2)cc1)S(=O)(=O)c1ccccc1,0,0.38371098,5950 -202392,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.19089451,16624 -202393,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.12160344,21678 -202399,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1,0,0.16493966,18650 -202423,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCC1,0,0.23090841,13596 -202451,O=C(CCC(=O)N1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.12920539,21191 -202460,CCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(F)cc1,0,0.66083795,1072 -202470,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.42785817,4644 -202487,COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.22433268,14093 -202507,Cc1ccc2c(c1)N(CC(=O)NC1CCCC(C)C1C)C(=O)c1cccnc1O2,0,0.25742152,11802 -202516,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCCC1,0,0.23090841,13597 -202532,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.28848532,9920 -202535,O=C(NCC(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.121865615,21664 -202536,Cc1cc(C)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1,0,0.36316326,6608 -202544,Cc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c(C)c1,0,0.21396703,14855 -202558,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2642018,11381 -202567,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1,0,0.1955351,16248 -202584,CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1OCC,0,0.35186,7053 -202593,CC(=O)N1c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2CC1C,0,0.23433374,13339 -202609,O=C(COc1ccccc1)Nc1nnc(COc2ccccc2)s1,0,0.30668503,8988 -202612,CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.34658995,7291 -202616,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.18356973,17218 -202617,COc1cccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)c1,0,0.49642146,3194 -202630,CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.07687692,23572 -202651,CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12,0,0.066594146,23773 -202659,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn34)CC2)cc1,0,0.11329899,22163 -202677,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(C)o4)CC3)cc2CC1C,0,0.21389815,14864 -202687,COc1ccccc1OCC(=O)NCC1CCCN(C(=O)c2ccccc2SC)C1,0,0.18207425,17346 -202695,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.1678631,18435 -202702,CC1CCN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.08231955,23429 -202709,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCc1ccc(Cl)cc1,0,0.48493695,3409 -202734,Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccccc3)nnc12,0,0.27893254,10480 -202768,Cc1cc(C(F)(F)F)nc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)n1,0,0.22385213,14132 -202785,CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.12189056,21661 -202810,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(SC)cc2)CC1,0,0.24049158,12911 -202814,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(F)c(F)c(F)c(F)c1F,0,0.39926836,5470 -202854,CC1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.21605071,14682 -202861,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1,0,0.27490687,10716 -202864,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.09592607,22946 -202866,CCC12CN(C(=O)c3ccco3)CC(CC)(CN(C(=O)c3ccco3)C1)C2=O,0,0.20026027,15888 -202869,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1Cl,0,0.19670247,16166 -202871,O=S(=O)(c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,0,0.24521261,12600 -202884,O=C(COc1ccc(Br)cc1Cl)NC(=S)Nc1ccccn1,0,0.33500344,7764 -202887,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.31800824,8484 -202912,CCOc1ccccc1CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1,0,0.11683353,21950 -202921,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCCc3ccccc32)O1,0,0.21897641,14469 -202940,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.122176185,21641 -202944,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2F)n[nH]1,0,0.4651194,3779 -202968,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1cccnc1,0,0.15738346,19215 -202978,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCCC1,0,0.12114489,21707 -203000,COc1ccccc1C(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.38782266,5824 -203010,O=C(CSc1nc2ccccc2s1)NCC1CCCO1,0,0.18549077,17056 -203023,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.17553969,17834 -203024,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.31121942,8765 -203030,O=C(NC1CCCC1)c1cc2ccccc2o1,0,0.19725706,16125 -203037,O=C(Cc1ccccc1)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.12571576,21423 -203044,NC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1,0,0.22232254,14236 -203045,Cc1ccc2c(NC(=O)c3ccco3)cccc2n1,0,0.45512527,3992 -203052,Cc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.10120855,22728 -203057,O=S(=O)(c1ccc(Cl)s1)N1CCN(CCc2ccccc2)CC1,0,0.24737343,12442 -203083,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.28595272,10075 -203087,COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C#N,0,0.45399454,4013 -203103,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.23874815,13021 -203143,Cc1cccc(-c2noc(CNC(=O)COc3ccccc3C)n2)c1,0,0.21666808,14630 -203173,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1Br,0,0.16331768,18775 -203179,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1,0,0.11830436,21864 -203185,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.12363411,21556 -203190,COc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC,0,0.27913,10473 -203208,Cc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,0,0.27783507,10550 -203209,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)cc1NN1CCCCC1,0,0.393486,5642 -203231,O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(F)cc1,0,0.4114613,5087 -203239,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,0,0.52361923,2706 -203244,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.2043243,15570 -203246,CCc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1,0,0.10479265,22577 -203248,CC(c1ccco1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccn1,0,0.09627605,22937 -203256,COc1ccc(C(NCC(=O)NC(C)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.51473224,2860 -203261,O=C(COC(=O)c1c(F)cccc1F)NCCNC(=O)COC(=O)c1c(F)cccc1F,0,0.11683925,21949 -203263,CC(=O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1,0,0.24932697,12311 -203264,N#CCC(=O)Nc1ccc(C(=O)OCCCOc2ccc(F)cc2)cc1,0,0.18253396,17305 -203266,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1,0,0.21088968,15078 -203278,CNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.2579409,11769 -203286,CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.21729538,14584 -203293,CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.1745654,17904 -203296,COc1ccc(OC)c(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)c1,0,0.69416857,821 -203299,Cn1c(=O)c2c(C(=O)O)cc(-c3ccccc3)nc2n(Cc2ccccc2)c1=O,0,0.3324273,7867 -203310,Cc1cccc(OCCC(=O)Nc2ccccc2C(N)=O)c1,0,0.19775668,16085 -203313,O=C(O)c1ccc(Cl)cc1Nc1nc2cc(Cl)ccc2o1,0,0.3487217,7184 -203325,CNC(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.14064793,20472 -203338,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.3593122,6754 -203339,O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1,0,0.52136695,2753 -203341,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.08347141,23396 -203343,COc1cccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)c1,0,0.09682928,22910 -203377,CC(OC(=O)c1cccs1)C(=O)NCCc1ccccc1,0,0.12727965,21312 -203391,COc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.258318,11739 -203394,COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1,0,0.45608732,3973 -203396,O=[N+]([O-])c1ccc2nc(Cl)nc(-c3ccccc3)c2c1,0,0.74581665,515 -203404,O=[N+]([O-])c1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.58307785,1891 -203422,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1,0,0.06512062,23792 -203424,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1,0,0.07824464,23536 -203431,COc1ccc(-n2c(C)nnc2SCC(=O)NC2CC2)cc1,0,0.09191841,23100 -203447,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccc(F)cc2)cc1,0,0.21807039,14526 -203450,O=C1/C(=C\c2cc(Br)cc(Br)c2O)SC(=S)N1Cc1ccccc1,0,0.5623292,2123 -203457,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.117235824,21930 -203463,O=C(NCCc1ccccc1)C1CCCN(c2nc3ccccc3s2)C1,0,0.29513273,9567 -203483,COc1ccccc1CN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.17006679,18243 -203500,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.17078015,18194 -203507,O=C(Nc1cccc(F)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.1908578,16629 -203515,COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1,0,0.38356254,5961 -203522,NS(=O)(=O)c1ccccc1NC(=S)Nc1ccccc1S(N)(=O)=O,0,0.24548358,12585 -203537,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.31162095,8749 -203539,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1,0,0.10075365,22750 -203549,Cc1cccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)c1,0,0.126394,21372 -203564,Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1,0,0.34084383,7532 -203574,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nnc(C)s1,0,0.11453139,22095 -203576,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.15243445,19616 -203583,Cc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.21679018,14626 -203586,O=C(NCCNC(=O)c1ccccn1)c1ccccc1,0,0.2359369,13202 -203589,COc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,0,0.21611011,14674 -203611,CCCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.09219105,23091 -203617,CCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1,0,0.191526,16578 -203621,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)sc2c1,0,0.22541805,14006 -203623,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.15613286,19304 -203631,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)no1,0,0.4489784,4127 -203666,CCOc1ccccc1-c1noc(CCC(=O)Nc2cccnc2)n1,0,0.2953898,9558 -203677,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1,0,0.42112827,4801 -203678,COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1,0,0.3118109,8741 -203684,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)c(OC)c1,0,0.35943848,6750 -203721,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.29493752,9576 -203724,Cc1cccc(-c2nnc(SCC(=O)NC3CCCC3)o2)c1,0,0.1307615,21101 -203734,CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1C,0,0.39270097,5667 -203739,COCCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1C,0,0.34284392,7442 -203752,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.19729804,16120 -203768,COc1ccc(Cl)cc1NC(=O)CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1,0,0.15652189,19275 -203781,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1cccnc1,0,0.22916852,13725 -203798,CCOC(=O)N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.2824328,10299 -203824,CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cnc(C)nc2C)cc1,0,0.2537374,12037 -203829,COc1ccccc1NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccc(C)cc1,0,0.16676873,18520 -203851,COc1ccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.13273486,20979 -203856,O=C(CS(=O)CC(=O)Nc1cccnc1)Nc1ccc(F)cc1,0,0.14759475,19974 -203880,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.34755942,7243 -203904,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)c(Cl)c1)NC1CCCCC1,0,0.12066985,21732 -203908,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1C)C(=O)CO2,0,0.12693119,21332 -203919,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1Cl,0,0.39896306,5481 -203950,Cc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.10950095,22335 -203958,O=C(CSc1nnc(COc2ccccc2)o1)N1CCCCC1,0,0.120865025,21723 -203978,Cc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c(C)c1,0,0.32071915,8371 -203980,Cc1ccnc(N2CCCC(C(=O)Nc3ccc(C)c(C)c3)C2)n1,0,0.33001694,7961 -203982,Cc1ccnc(N2CCCC(C(=O)Nc3cccc(C)c3C)C2)n1,0,0.33171415,7893 -203985,O=C(Cn1nnc2ccccc2c1=O)NC1CCCCC1,0,0.13831902,20621 -203997,O=C(NC1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1,0,0.14374901,20248 -203998,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.19545,16256 -204001,COc1cc(S(=O)(=O)NCc2ccccc2Cl)ccc1-n1cnnn1,0,0.2534004,12054 -204007,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(OC)n1,0,0.5390639,2445 -204014,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccc(Cl)cc1,0,0.18269737,17293 -204017,Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.12347612,21569 -204021,CC1CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,0,0.11777698,21890 -204024,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.26568562,11282 -204050,O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)C(=O)Nc1ccc(Br)cc1,0,0.23965591,12959 -204055,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc(OC)cc2OC)cc1,0,0.32963985,7979 -204056,CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.14567752,20096 -204070,Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)c(C)o1,0,0.21589738,14690 -204098,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCN(C)CC1)C(=O)CO2,0,0.09350936,23044 -204118,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.2516955,12148 -204120,Cc1cccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.24551854,12583 -204148,COc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16235518,18840 -204152,Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1,0,0.30322722,9174 -204173,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1Cl,0,0.093851276,23029 -204177,CC1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)CC1,0,0.21630003,14654 -204178,O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.21922739,14451 -204202,Cc1cccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)c1,0,0.27039945,10989 -204211,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2F)cc1,0,0.12681296,21341 -204223,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.10197961,22701 -204245,COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.3757144,6221 -204292,COc1ccc(OCc2nnc(SCC(=O)NC3CC4CCC3C4)o2)cc1,0,0.11146526,22241 -204297,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C4CCCC4)c3nc12,1,0.9378867,33 -204302,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(O)c1)c1ccco1,0,0.19021596,16686 -204310,CC1CCCCN1C(=O)C1COc2ccccc2O1,0,0.19524173,16276 -204320,COc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.2713955,10926 -204331,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1CCCC1,0,0.097777046,22875 -204334,CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCCO2,0,0.22877248,13753 -204342,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N,0,0.19748576,16102 -204362,CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.060495652,23848 -204374,COc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.23373015,13398 -204378,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.24963218,12293 -204379,NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.3277752,8067 -204394,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CC6)cc5)CC4)nc32)c1,0,0.12488426,21474 -204398,O=C(Cn1cc(Cl)c([N+](=O)[O-])n1)NCCC1=CCCCC1,0,0.15802716,19156 -204405,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C,0,0.34217516,7477 -204412,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.25408664,12013 -204413,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)o1,0,0.27423385,10755 -204450,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.08285992,23412 -204453,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.113190256,22169 -204461,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.16609539,18561 -204462,COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F,0,0.27999568,10427 -204469,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21,0,0.33417124,7792 -204470,Cc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)cc1=O,0,0.44349197,4259 -204472,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)cc1OC,0,0.22412424,14107 -204484,O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1,0,0.2856585,10091 -204488,COc1ccc(CC(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.23751517,13104 -204491,Cc1cc(OCC(=O)NNC(=O)CCc2ccccc2)ccc1Br,0,0.19495311,16294 -204501,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC,0,0.24760906,12419 -204502,O=S(=O)(NC1CCCCC1)c1cccc2nsnc12,0,0.15730515,19223 -204510,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(C)n1,0,0.32712188,8095 -204512,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1OC,0,0.22273892,14212 -204535,O=C(Nc1ccc(NC(=O)c2cccnc2Cl)cc1)c1cccc(Cl)c1,0,0.35075533,7099 -204554,CC(=O)c1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.09542241,22965 -204567,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.28453013,10170 -204569,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.24830185,12385 -204572,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC,0,0.52256376,2730 -204582,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.28382695,10213 -204584,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.27679548,10611 -204592,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)cc1,0,0.4886113,3348 -204612,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.24530348,12595 -204618,O=C(CNC(=O)c1cccs1)c1ccc(Br)cc1,0,0.18745898,16888 -204646,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.12782037,21278 -204659,O=C(CSc1cn[nH]n1)Nc1cccc(C(=O)O)c1,0,0.060393695,23850 -204661,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.087958395,23249 -204663,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F,0,0.17777838,17660 -204687,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1,0,0.13212985,21019 -204691,O=C(CNC1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14296591,20304 -204709,COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC,0,0.22678661,13903 -204711,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1,0,0.40353158,5336 -204718,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,0,0.31223017,8721 -204730,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC,0,0.25019735,12258 -204739,O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.4372128,4411 -204743,O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1,0,0.36158717,6667 -204756,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC,0,0.34341604,7419 -204771,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.16973643,18272 -204793,Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1,0,0.16739728,18479 -204810,Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5029889,3082 -204815,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCCC2)CCCCC1,0,0.11555788,22030 -204834,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.08936927,23203 -204842,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2F)CC1,0,0.11065067,22271 -204846,CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)cc1,0,0.20245443,15716 -204860,COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.14120823,20420 -204870,COc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1,0,0.21749218,14562 -204886,O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(Cl)c1,0,0.21563552,14714 -204892,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.27424195,10754 -204893,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1,0,0.23414133,13357 -204908,COC(=O)c1ccccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.14316168,20295 -204915,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1,0,0.20553467,15469 -204921,CN(C)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.31757995,8498 -204922,Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCCC3,0,0.210806,15085 -204923,CCC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1,0,0.052457884,23920 -204929,COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.1261245,21391 -204934,COc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccc(OC)cc2)cc1,0,0.21752419,14557 -204943,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1,0,0.14245807,20336 -204954,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.12170293,21673 -204960,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c(OC)c1,0,0.103873596,22620 -204965,CC1CCN(C(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2)CC1,0,0.09372826,23037 -204979,Cc1ccccc1OCC(=O)NCCNC(=O)c1cccnc1,0,0.10326095,22647 -204985,Cc1cccc(OCC(=O)NCCNC(=O)c2cccnc2)c1,0,0.14771639,19968 -204992,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,0,0.18602659,17009 -205016,COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1,0,0.20512444,15504 -205029,CCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.17308778,17999 -205031,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1,0,0.15167262,19673 -205036,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)c(C)c1,0,0.15792193,19171 -205042,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)C(=O)N1CCCC1,0,0.19568369,16243 -205053,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1cccc(O)c1,0,0.41380244,5020 -205057,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccccc1,0,0.17757529,17682 -205072,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.3662124,6500 -205074,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,0,0.13348648,20934 -205079,CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1,0,0.2847178,10151 -205102,CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.21647091,14642 -205131,CCc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.08989883,23186 -205135,Cc1ccccc1N(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(O)cc1,0,0.13815594,20635 -205150,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1,0,0.14586526,20074 -205155,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10838314,22397 -205175,Cc1cc(C)cc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.17188525,18096 -205186,Cc1cccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.111252576,22249 -205191,O=C(NC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)C1CCCCC1,0,0.128723,21227 -205192,Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)cccc2C)cc1,0,0.34009588,7553 -205193,Cc1ccccc1N1CC(C(=O)NC2CCCC2)CC1=O,0,0.113535576,22142 -205204,Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(C)c1,0,0.22628032,13944 -205206,O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCOCC1,0,0.12199708,21650 -205214,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.36397403,6581 -205217,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.091195345,23126 -205240,Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CC4CCCO4)c3nc12,0,0.97558403,3 -205245,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1ccc(Cl)cc1,0,0.14538236,20125 -205258,CCCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,0,0.089028694,23209 -205260,Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.15052284,19765 -205301,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,0,0.10474202,22586 -205309,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1,0,0.29373327,9648 -205321,Cc1ccccc1NC(=O)NC1CCS(=O)(=O)C1,0,0.12387913,21537 -205324,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.17774646,17667 -205344,COc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.11253866,22198 -205348,COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1,0,0.38257307,5996 -205354,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1,0,0.4196107,4853 -205358,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl,0,0.3085798,8896 -205359,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.32171506,8332 -205379,COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C,0,0.17623326,17776 -205386,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.087096445,23283 -205390,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1,0,0.15762924,19195 -205413,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccccc1,0,0.16440207,18688 -205420,Cc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.1884189,16826 -205428,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.13092999,21088 -205438,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2F)cc1,0,0.21901561,14467 -205445,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.08158348,23451 -205452,COc1ccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.2527265,12092 -205457,COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)cc(OC)c1OC,0,0.36058477,6701 -205507,O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24331467,12717 -205511,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.12835634,21247 -205527,COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(OC)n1,0,0.4596187,3893 -205534,COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.38124186,6033 -205555,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.26916122,11082 -205556,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1OC,0,0.16199817,18869 -205575,Cc1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1,0,0.5188891,2801 -205603,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1,0,0.1037313,22630 -205621,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1,1,0.6907708,844 -205625,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1OC,0,0.11739242,21921 -205626,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.17886244,17567 -205645,COc1ccccc1CNC(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.30080286,9286 -205671,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.10056958,22758 -205690,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F,0,0.22329146,14174 -205691,COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc(OC)c1OC,0,0.19705236,16141 -205704,COc1ccc(CNC(=O)C(C)N(Cc2ccccc2OC)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.18620901,16993 -205738,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)C2CCCC2)cc1,0,0.1484569,19911 -205754,CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.15828618,19135 -205761,CCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.120774716,21728 -205773,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c(C)c1,0,0.0938169,23033 -205781,O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.18375234,17201 -205817,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1C,0,0.09790604,22870 -205830,NC(=NCc1ccco1)NC(=O)c1ccc(Cl)cc1,0,0.29440713,9608 -205835,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.10031251,22771 -205842,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1,0,0.12857436,21234 -205845,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.109304056,22345 -205849,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.13771074,20663 -205851,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)cc1C,0,0.11344169,22149 -205889,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.084929444,23355 -205899,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1,0,0.10379253,22625 -205902,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)cc(C)c2)cc1OC,0,0.23239982,13489 -205919,COc1ccccc1C(C(=O)NCc1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.11939327,21797 -205937,CCC(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.14931586,19853 -205943,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.430201,4590 -205944,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.14219695,20350 -205946,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.25520733,11936 -205963,COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.1487642,19891 -205966,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)nc3C)CC2)c(C)c1,0,0.2679137,11153 -205980,COc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)cc1,0,0.17216748,18074 -205983,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.18108472,17411 -206008,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.09331619,23050 -206016,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCC1,0,0.1098156,22316 -206035,CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.13057876,21114 -206043,Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.13074315,21105 -206054,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)nc1C,0,0.18527108,17072 -206055,CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.3556882,6896 -206057,CCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.18022989,17466 -206064,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.19115776,16607 -206067,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.2781807,10524 -206078,COc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1,0,0.24434881,12664 -206084,Cc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.32607436,8135 -206099,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1,0,0.067141,23759 -206105,Cc1cccc(C(=O)NCCCNC(=O)c2ccco2)c1,0,0.17911299,17545 -206116,CCC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.10223773,22690 -206135,CC(=O)Nc1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1,0,0.40376073,5317 -206136,O=C(CN1CCC(NC(=O)Nc2ccc(F)cc2)CC1)Nc1ccccc1[N+](=O)[O-],0,0.1588693,19091 -206177,COCc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.17896375,17561 -206185,COc1ccccc1OC(C)C(=O)N1CC(=O)Nc2ccccc21,0,0.46659327,3755 -206188,Cc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1,0,0.20318842,15665 -206208,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1C,0,0.17272617,18026 -206215,CCC(CC)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.12511225,21459 -206243,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.12913351,21195 -206255,COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,0,0.24609214,12548 -206267,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Cl)cc1,0,0.30000946,9333 -206268,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1OC,0,0.07027912,23704 -206284,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc3c(c2)OCCO3)cc1,0,0.1887386,16793 -206293,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccccc1,0,0.15286097,19585 -206313,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1Cl,0,0.357635,6821 -206315,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.13155673,21058 -206323,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)c1,0,0.13842076,20611 -206328,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.17218979,18072 -206333,COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1,0,0.5497459,2289 -206345,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.09376945,23035 -206370,Cc1ccc(NC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.19833802,16038 -206393,COc1ccccc1OCc1ccc(C(=O)N2CCCCC2)o1,0,0.19580524,16232 -206404,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.09429816,23011 -206405,CC(C)C(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.10760862,22435 -206430,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.07469147,23615 -206434,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1,0,0.08919026,23206 -206435,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)c1OC,0,0.14495125,20158 -206440,CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.10879496,22376 -206455,CC1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)CC1,0,0.094847,22985 -206461,COC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)c1,0,0.18635724,16984 -206494,CCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.2320525,13517 -206495,O=C(Nc1cccc2ncccc12)c1ccc([N+](=O)[O-])o1,1,0.9559541,15 -206501,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccco1,0,0.29933128,9364 -206510,CC(C)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.2559218,11885 -206511,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1Cl,0,0.45520708,3989 -206514,CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.19985883,15914 -206516,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCO2,0,0.24928169,12314 -206522,CCC1Oc2ccccc2N(CC(=O)NCC2CCCO2)C1=O,0,0.09715002,22899 -206523,CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccco1,0,0.11459712,22090 -206530,Cc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NCC3CCCO3)c2c1,0,0.29480195,9584 -206532,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1,0,0.11068269,22270 -206533,Cc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.22206503,14251 -206535,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13832119,20620 -206550,O=c1[nH]c(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.5293276,2599 -206582,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccnc1,0,0.4803792,3489 -206584,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cccc(C)c2C)cc1,0,0.16576837,18585 -206591,CCn1c(=O)c2c(nc(SCC(=O)N3CCCC(C)C3)n2C)n(C)c1=O,0,0.036234558,23988 -206599,CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C)o2)nc1C,0,0.28279296,10277 -206628,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.30468914,9099 -206637,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.097878054,22871 -206639,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)c1OC,0,0.21522653,14745 -206643,CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.18194956,17358 -206652,O=C(Nc1cccc2ncccc12)c1ccco1,0,0.43194973,4537 -206661,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1,0,0.4272981,4652 -206670,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(OC)cc1OC,0,0.22425778,14096 -206708,O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.19352396,16406 -206719,CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.13003576,21147 -206720,Cc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.13693923,20724 -206722,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc3c2CCCC3)cc1,0,0.26799917,11150 -206745,CCOc1ccccc1NC(=O)Cn1nc(-c2ccco2)ccc1=O,0,0.32748386,8078 -206749,COc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.20215152,15740 -206763,COc1ccc(NC(=O)CSc2ncnc3sc(C)cc23)cc1,0,0.4308987,4568 -206769,COc1ccccc1N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.2047139,15538 -206814,CCc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.1194832,21791 -206875,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)c1,0,0.24430959,12672 -206894,Cc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.19766603,16091 -206906,O=C(NCCNC(=O)c1cnccn1)c1cccc(Cl)c1,0,0.18517613,17080 -206908,COc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1,0,0.19086069,16628 -206914,O=C(NCCCNC(=O)c1ccccc1Cl)c1cnccn1,0,0.16999334,18250 -206941,CCn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1,0,0.10509309,22561 -206950,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(F)c2)cc1,0,0.20345604,15638 -206954,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.17675164,17733 -206977,O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc21,0,0.28873268,9907 -206978,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.17986876,17488 -206989,Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.16033565,18984 -206992,Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.20549515,15475 -206997,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3C)CC2)cc1,0,0.31171995,8747 -207008,Cn1c(SCCN2CCCC2)nnc1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14335766,20283 -207009,Cc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.12900342,21202 -207018,O=C(NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)C1CCCCC1,0,0.15412888,19467 -207028,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)s1,0,0.15993701,19015 -207029,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccccc1,0,0.17848937,17598 -207031,CC1=CCC(C(=O)O)C(C(=O)NC2CCCCC2)C1,0,0.16554907,18598 -207033,Cc1cccc(OCC(=O)NCCCNC(=O)c2cnccn2)c1,0,0.14466217,20175 -207045,Cc1cc(C)cc(OC(C)C(=O)NCCCn2ccnc2)c1,0,0.12597494,21399 -207057,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)o1,0,0.13277662,20976 -207069,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.24914604,12324 -207084,O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1Cl,0,0.53115153,2562 -207091,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)cc2OC)cc1,0,0.4364126,4429 -207095,O=C(NCc1ccc(F)cc1)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,0,0.123728804,21550 -207101,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.16506138,18636 -207104,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1,0,0.14068563,20466 -207138,COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1C,0,0.26245704,11482 -207143,COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCCCC1,0,0.18202019,17351 -207145,Cn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.23022972,13648 -207146,Cn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.16662617,18535 -207183,NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.18786162,16863 -207184,Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)c1,0,0.2388743,13008 -207191,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1)NC1CCCCC1,0,0.09293708,23065 -207196,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(C)cc3)CC2)cc1,0,0.15638784,19283 -207201,CCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.0709937,23689 -207210,CCc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.099256575,22809 -207217,COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.13367307,20924 -207228,CC(=O)Nc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.08292205,23409 -207229,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.09223578,23090 -207240,COc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.12696864,21327 -207247,Cc1ccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1C,0,0.16405317,18724 -207260,COc1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccco2)cc1,0,0.20681055,15366 -207278,O=C(O)CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S,0,0.5202018,2774 -207284,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccccc1F,0,0.1719764,18092 -207288,Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1,0,0.54113406,2412 -207310,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)cc1,0,0.1625908,18827 -207313,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.1419901,20363 -207325,CC[C@@]12C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.106673375,22492 -207329,COc1ccc(-c2sc3ccccc3c2C#CCCO)cc1,0,0.6013006,1661 -207334,COc1ccc(-c2sc3ccc(OC)cc3c2C#CCCO)cc1,0,0.6882695,860 -207338,CN1CCCC1CCNc1ccc2oc3ccccc3c(=O)c2c1,0,0.40385357,5311 -207352,N#Cc1ccc2[nH]c(CO)c(-c3ccccc3)c2c1,0,0.46928445,3706 -207354,Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)ccc12,0,0.4956987,3210 -207357,OCCc1c[nH]c2cc(F)ccc12,0,0.3425814,7452 -207381,CCc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.4901914,3320 -207382,CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.45103598,4081 -207392,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)no1,0,0.06222762,23822 -207397,COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.044624597,23963 -207429,O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1,0,0.55831516,2168 -207443,Cc1nonc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1,0,0.18667057,16960 -207446,O=C(CSc1cn[nH]n1)Nc1ccc(Cl)cc1Cl,0,0.25822043,11748 -207458,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1C,0,0.1447857,20168 -207460,Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2cccs2)ccc1=O,0,0.28748935,9993 -207461,CCc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.5650241,2089 -207489,CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.1728088,18018 -207492,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCOCC1,0,0.17254362,18039 -207497,Cc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1Cl,0,0.08822126,23242 -207508,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.0665319,23775 -207519,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.08606613,23321 -207529,COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCOCC1,0,0.14682814,20021 -207548,COc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c1,0,0.32469732,8198 -207577,CC(C)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.09277292,23070 -207586,COc1ccc(CN(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.21312495,14912 -207597,Cc1ccc(C(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1,0,0.11338372,22152 -207608,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC,0,0.3204338,8379 -207623,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1,0,0.14808261,19943 -207639,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1,0,0.13145067,21061 -207668,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.16265063,18818 -207689,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1)c1cccnc1,0,0.14646582,20036 -207693,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1Br,0,0.2446831,12645 -207696,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.21087468,15082 -207710,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.2094077,15177 -207712,O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.12941396,21175 -207720,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2Cl)s1,0,0.18841772,16827 -207728,O=C(NC1CCCC1)C(c1ccccn1)N(Cc1ccccc1F)C(=O)c1csnn1,0,0.094241664,23014 -207741,Cc1cccc(C)c1N(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.15244153,19613 -207743,COc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1,0,0.1860076,17012 -207746,COc1ccc(NC(=O)c2coc(C)c2)cc1,0,0.3495761,7144 -207759,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,0,0.1561843,19300 -207762,O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.29364753,9652 -207766,COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)c2csnn2)C2CC2)cc1,0,0.15383278,19497 -207767,COc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)c1,0,0.12590607,21411 -207785,COc1ccc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)cc1,0,0.18848467,16819 -207789,Cc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.12260016,21621 -207793,CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)NC1CCCCC1,0,0.286289,10054 -207797,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.28436068,10188 -207805,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1Cl,0,0.24602696,12552 -207816,CCn1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,0,0.2570169,11827 -207829,CC1CCCC(C)N1C(=O)CSc1ccc(-c2ccc3c(c2)OCCO3)nn1,0,0.15287255,19583 -207837,O=C(NNC(=O)c1ccncc1)Nc1ccccc1,0,0.19083588,16630 -207839,O=C(NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.22042263,14375 -207848,Cc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1,0,0.18516746,17081 -207853,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.121317215,21694 -207855,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20775487,15287 -207856,CCc1nc(SCC(=O)Nc2ccccc2OC)n[nH]1,0,0.23825312,13055 -207858,C=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,0,0.20401908,15595 -207869,COc1ccccc1NC(=O)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.14369033,20256 -207890,Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.5254494,2669 -207892,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccn1,0,0.38174388,6018 -207894,Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NCC2CCCO2)cc1,0,0.2888013,9903 -207907,Cc1ccoc1C(=O)N1CCN(C(=O)c2occc2C)CC1,0,0.2249879,14038 -207915,CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1,0,0.24689217,12483 -207953,O=C(Nc1ccc(Br)cc1)C1CC(O)CN1C(=O)OCc1ccccc1,0,0.12283836,21609 -207955,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.3469695,7272 -207963,CCNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.38788044,5822 -207968,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.24344261,12712 -207974,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(C)c1,0,0.254607,11981 -207994,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3C)o2)n1,0,0.2862127,10061 -207996,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1,0,0.20528416,15487 -207998,CCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,1,0.6347067,1322 -208010,Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(C(=O)O)c2)c2ccccc2)cc1,0,0.1590099,19082 -208014,O=C(NNC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1Br,0,0.54676384,2342 -208045,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccc(C)c1,0,0.1594066,19050 -208048,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.17356856,17963 -208058,CCOc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cc1,0,0.10799764,22411 -208075,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.3772158,6163 -208093,O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.11678801,21953 -208097,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1,0,0.15177159,19660 -208122,CC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1,0,0.13751845,20680 -208155,CC(Cc1ccccc1)NC(=O)c1cc2ccccc2o1,0,0.35312414,7006 -208161,O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1O,0,0.25993165,11641 -208166,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.1690652,18333 -208195,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1,0,0.08960561,23196 -208202,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.13367307,20925 -208207,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.13325788,20947 -208213,CCC(C)(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.15737948,19216 -208214,Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.10321832,22651 -208223,O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1cccnc1,0,0.21240385,14976 -208225,O=C1CCC(=O)N1CC(=O)N1CCCc2ccccc21,0,0.096290745,22936 -208234,COc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.37830666,6134 -208257,COc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1,0,0.13248327,21000 -208287,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1,0,0.074403,23624 -208302,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1)c1ccccc1,0,0.103447065,22639 -208309,Cc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2720795,10889 -208313,CCOc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1OC,0,0.17862855,17584 -208335,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)c1,0,0.2902845,9825 -208339,O=C(CSc1nc2ccccc2nc1N1CCCCC1)Nc1ccc(F)cc1,0,0.39133635,5714 -208340,CCc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1,0,0.31742764,8512 -208343,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1,0,0.13441749,20886 -208357,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC2CC2)c(C)o1,0,0.111799166,22230 -208363,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1OCC,0,0.21609776,14679 -208373,CCOc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccccc32)cc1OCC,0,0.09678719,22911 -208379,CCC(C(=O)NCCCN(CC)Cc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.24011932,12932 -208382,Cc1nn(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2cccn12,0,0.23651254,13165 -208411,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1CN1CCCCCC1,0,0.30217344,9224 -208414,O=C(NC1CCCCC1)c1cc(N2C(=O)CCC2=O)ccc1Cl,0,0.16196023,18875 -208426,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCN(C)CC1,0,0.06967451,23721 -208427,CSc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.10099722,22739 -208431,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1,0,0.33155742,7899 -208457,CN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.3072484,8959 -208461,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Cl)c1C,0,0.5075226,2990 -208467,Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3)n2)c(C)c1Br,0,0.24610965,12545 -208484,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.09918919,22811 -208495,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC1CCCCC1C,0,0.109715484,22320 -208496,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2)CC1,0,0.16608258,18562 -208497,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.060240615,23853 -208506,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.0989009,22820 -208516,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c1,0,0.2874588,9995 -208519,CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3cccc(Cl)c3)s2)CC1,0,0.16407734,18722 -208536,COc1ccc(OC)c(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14783807,19958 -208551,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.09394284,23025 -208584,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.1763509,17769 -208598,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(OC)c1,0,0.17112598,18167 -208599,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)c1C,0,0.3300039,7962 -208614,Cc1nn(C(C)C(=O)N2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.18376276,17199 -208615,Cc1nn(C(C)C(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.16356988,18754 -208628,Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.38338387,5967 -208629,CCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.28721306,10010 -208636,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1,0,0.5886198,1809 -208653,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.23483409,13293 -208682,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1OC,0,0.30450636,9108 -208701,Cc1ccccc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.50948197,2956 -208703,CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.21624567,14662 -208731,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)C1,0,0.29466,9591 -208740,O=S(=O)(/N=C(/Nc1ccccn1)c1ccccc1)c1ccc(F)cc1,0,0.32566005,8152 -208751,Cc1c(C(=O)NCc2c(F)cc(F)cc2F)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.23066022,13609 -208773,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.08000598,23498 -208776,COc1ccc(OC)c(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.115877226,22004 -208782,COc1ccc(CNC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.32296488,8277 -208785,CCCN1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.34647614,7295 -208799,Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1N,0,0.42583284,4688 -208819,CCOc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.22819752,13789 -208827,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc(C(=O)OC)ccc4c3=O)cc2)CC1,0,0.20409976,15589 -208839,CC(C)C1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,0,0.18997908,16705 -208840,CC(C)CC1Nc2ccc(C(=O)NCCCN3CCOCC3)cc2NC1=O,0,0.20287773,15688 -208853,CC(NC(=O)c1cc2c(s1)CS(=O)(=O)C2)c1ccccc1,0,0.2560235,11881 -208881,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)o2)n[nH]1,0,0.3705631,6373 -208884,CCOC(=O)c1c(S(=O)(=O)NCc2cccs2)c(C)n(C)c1C,0,0.23904072,12993 -208898,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1,0,0.15020029,19788 -208908,COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1,0,0.17583361,17810 -208911,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1OC,0,0.38826185,5807 -208914,CC1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,0,0.20028104,15886 -208925,CC(C)(C)C1CCc2onc(C(=O)Nc3ccc4c(c3)OCO4)c2C1,0,0.2384853,13040 -208932,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)nc(C)n12,0,0.17492518,17887 -208938,O=C1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.32018542,8386 -208939,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.2713559,10929 -208942,CC1Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O,0,0.29997355,9335 -208967,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1ccc(C)c(C)c1,0,0.6976902,792 -208987,CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1,0,0.36898068,6425 -208991,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.19859588,16010 -208999,Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.22422284,14101 -209009,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.13600914,20792 -209025,COCCCN(Cc1ccco1)C(=O)CSc1nc2ncccc2[nH]1,0,0.13566986,20811 -209036,COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c[nH]1,0,0.30665,8991 -209041,COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccco2)c[nH]1,0,0.19649944,16183 -209054,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccc(C)cc2)CC1,0,0.35960236,6742 -209066,Cc1c(C)n(C)c2ccc(C(=O)NCCN3CCOCC3)cc12,0,0.2611251,11558 -209088,O=C(c1ccco1)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1,0,0.13483934,20863 -209102,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.2968902,9475 -209112,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(F)cc1,0,0.28163248,10330 -209113,CC(C(=O)NCc1ccc(Cl)cc1)n1cccc1C(=O)c1ccccc1,0,0.30563256,9050 -209135,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCC(C)c2ccccc2)c(C)n1C,0,0.15527223,19373 -209143,CC1CC(C)CN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.07017955,23706 -209149,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.18235373,17320 -209171,CCC1=Nc2cc(C(=O)NCCN3CCCC3)ccc2Sc2ccccc21,0,0.7456128,516 -209178,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1c(C)cccc1C,0,0.36545616,6532 -209185,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Br)c4)CC3)sc2n1,0,0.20900142,15199 -209195,COc1cccc(CNC(=O)c2ccc(CS(=O)c3ccccc3)o2)c1,0,0.26369447,11410 -209199,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2F)CC1,0,0.41294757,5044 -209202,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(F)cc2)c(C)n1C,0,0.2339174,13384 -209206,COc1ccc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.29593477,9523 -209208,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.24778156,12413 -209211,Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(F)cc3)cc21,0,0.28429857,10191 -209213,CCOc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.15176833,19661 -209221,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(F)cc1,0,0.1301476,21140 -209222,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1,0,0.21549962,14722 -209228,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.16869883,18363 -209238,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1,0,0.27446812,10739 -209251,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1,0,0.15444204,19439 -209255,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC4CCCCC4C)C3)sc2n1,0,0.2296804,13692 -209278,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1OC,0,0.15088776,19736 -209279,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.0942892,23012 -209287,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O,0,0.3937454,5636 -209302,O=C(NCC1CCCO1)c1ccc2c(c1)ncn2-c1cccc(F)c1,0,0.27419308,10758 -209305,COc1ccc(C(=O)N/N=C(\N)c2cc3ccccc3oc2=O)cc1,0,0.6114211,1553 -209325,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)ccc21,0,0.118633084,21842 -209327,CCOC(=O)C1CCN(C(=O)c2cc3cc4ccc(C)cc4nc3o2)CC1,0,0.31551,8579 -209341,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.24170128,12825 -209345,COc1ccc(OC)c(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.25431836,11997 -209372,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)c(F)c1,0,0.07542454,23597 -209402,CC1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.1000824,22781 -209412,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1,1,0.587152,1833 -209439,O=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.29348165,9660 -209488,CCc1ccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1,0,0.16127947,18921 -209493,Cn1cnc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.24933231,12309 -209521,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.30869657,8886 -209546,COc1ccc(N(CC(=O)NCCc2cccc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.22304067,14190 -209549,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5Cl)C4)nc32)cc1,0,0.1766802,17740 -209550,CCc1nonc1NC(=O)c1oc2cc(C)c(Cl)cc2c1C,0,0.582289,1897 -209552,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(CCO)CC2)cc1,0,0.33052105,7942 -209556,O=C(NCc1ccccc1)C1CCCN(c2cnccn2)C1,0,0.16787314,18434 -209562,CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1,0,0.8537558,137 -209566,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)C1,0,0.10673078,22485 -209571,COc1cccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)c1,0,0.16034918,18979 -209575,COc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12,0,0.16572626,18589 -209576,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCC3CCCO3)nnc12,0,0.113089696,22171 -209583,CCc1nnc(NC(=O)CSCc2cc(=O)n3nc(C(C)C)sc3n2)s1,0,0.08980643,23189 -209592,CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1,1,0.81485265,247 -209595,CCCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21,0,0.9587956,13 -209619,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3OC)o2)cc1,0,0.25918669,11686 -209628,COc1cc(CCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4)CC3)oc3ccccc23)on1,0,0.2544534,11988 -209639,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.28842667,9927 -209659,COC(=O)c1cnc[nH]1,0,0.21323,14902 -209669,O=c1[nH]c(=S)[nH]cc1S(=O)(=O)c1cccc(Cl)c1,0,0.33225986,7872 -209676,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,0,0.2884912,9919 -209688,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1,0,0.10743548,22448 -209703,O=C(O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.22657457,13926 -209714,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1,0,0.214326,14817 -209716,COc1ccc(N2CC(C(=O)N3CCCC(C)C3)CC2=O)cc1,1,0.061939076,23828 -209719,Cn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccco1,0,0.2598511,11646 -209743,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2ccccn2)C1,0,0.097777255,22874 -209757,O=C(NCCc1ccccn1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.238212,13057 -209796,CC(C)(C)OC(=O)n1cc(C(=O)c2ccccc2O)cn1,0,0.16730325,18490 -209804,CN(Cc1nccn1C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.28491393,10139 -209810,CCOC(=O)c1[nH]ncc1CN1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.27214333,10882 -209814,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.22368333,14146 -209843,CC1(C)C(=O)NCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.27660105,10623 -209883,O=C(Nc1ccnn1C1CCN(Cc2cccc(F)c2F)CC1)C1CCCC1,0,0.083373025,23398 -209900,Cc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)n1,0,0.3970996,5551 -209903,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCC2)c2ccccc21,0,0.19537756,16262 -209905,CCCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)CC1,0,0.21972062,14419 -209911,Cc1occc1C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.2596935,11655 -209949,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.1967301,16164 -209981,Cc1cc(C)c(C)c(S(=O)(=O)NC2CCCCC2)c1C,0,0.2845634,10167 -210006,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc1,0,0.23534545,13253 -210025,COc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1,0,0.13944754,20552 -210030,O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.136599,20748 -210040,O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.2609976,11572 -210058,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.24786957,12408 -210069,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)OC(C)C2)s1,0,0.22633733,13940 -210103,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3csc(C)n3)C2)c1,0,0.21695602,14611 -210129,COCCCC1CCN(C(=O)c2cc(COc3ccc(C)nc3)on2)CC1,0,0.21135011,15048 -210138,Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2-n2cccc2)cc1,0,0.29911438,9377 -210140,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1F,0,0.45327616,4037 -210148,CCc1csc(CCNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)n1,0,0.10516999,22556 -210178,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1cnccn1,0,0.1336583,20926 -210232,Cc1ccc(NC2CCCN(C(=O)CCN3CCCCO3)C2)cc1C,0,0.07209099,23668 -210234,CN1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.086084336,23318 -210235,COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.21213515,14999 -210244,O=C(NCCc1cccc(Cl)c1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19546314,16251 -210252,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1,0,0.35093388,7088 -210262,Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.15537804,19362 -210266,Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)cc1C,0,0.27435327,10747 -210273,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1,0,0.16220649,18855 -210279,COC(=O)c1cc(CSc2nc3ccccc3c(=O)n2C)oc1C,0,0.16324224,18780 -210297,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1OC,0,0.15344068,19536 -210305,Cc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F,0,0.30692992,8977 -210311,C/C=C/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccccc1,0,0.23286922,13464 -210335,Cc1cc(C)n2nc(C(=O)N3CCCC(Nc4ccc(F)c(F)c4)C3)cc2n1,0,0.2509279,12197 -210339,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cnccn1,0,0.32467023,8201 -210346,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1OC,0,0.2541335,12010 -210349,COC(=O)C1=C(C)N(CC2CC2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccccc1,0,0.311967,8735 -210352,CN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C,0,0.19063474,16648 -210361,COc1ccccc1OCc1cc(C(=O)N2CCCC(OCc3cccnc3)C2)no1,0,0.19198307,16530 -210419,CCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O,0,0.24871135,12357 -210425,Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.1259402,21404 -210426,COC(=O)c1cc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c[nH]1,0,0.15209857,19638 -210435,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)c1,0,0.21968076,14420 -210452,COc1ccc(N2CCN(C(=O)CCCn3c(=O)c4cccn4c4cccnc43)CC2)cc1,0,0.17468491,17899 -210463,Cc1ccc(S(=O)(=O)CC(=O)c2cc3cccc(C)c3oc2=O)cc1,0,0.435113,4462 -210465,COc1ccc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)cc1,0,0.17062159,18205 -210471,Cc1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.21169905,15019 -210473,COc1ccc(C(=O)C2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.17749481,17689 -210497,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.1286762,21230 -210527,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1,0,0.24146533,12852 -210529,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)Cc1ccccc1,0,0.19963641,15924 -210534,O=C(c1c(F)cccc1F)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.15880609,19098 -210539,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl,0,0.18938279,16751 -210547,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.22759907,13844 -210550,COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1,0,0.306499,9000 -210554,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1,0,0.090529144,23154 -210558,Cn1nccc1C(=O)OCC(=O)Nc1ccccc1Cl,0,0.114084505,22117 -210587,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1OC,0,0.38166553,6020 -210597,Cc1ccoc1C(=O)Nc1ccc2ccccc2c1,0,0.47341868,3627 -210618,CC(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.12438553,21504 -210619,CC(C)C1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccccc1,0,0.15562232,19341 -210636,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1C,0,0.15051265,19767 -210641,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C)s2)cc1,0,0.27159622,10912 -210653,COc1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1,0,0.21074922,15092 -210656,CC1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.18281868,17283 -210663,Cc1noc(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.26025298,11618 -210671,Cc1sc(NC(=O)CSc2nnc(N)s2)c(C#N)c1C,0,0.28228083,10304 -210676,COc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.25326172,12060 -210697,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.21697538,14610 -210713,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1,0,0.1411564,20431 -210718,COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.2948219,9583 -210732,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.1652558,18621 -210768,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)Nc1ccccc1,0,0.1250018,21467 -210771,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1,0,0.16856447,18371 -210792,COCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)C,0,0.16776493,18448 -210801,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1,0,0.14635,20045 -210826,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)cc1,0,0.2263065,13941 -210853,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CCOCC4)ccc23)cc1,0,0.10288313,22666 -210859,CC1(NC(=O)Nc2cccc3ccccc23)CCS(=O)(=O)C1,0,0.14412718,20222 -210874,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3cccc(OC)c3)C2)cc1,0,0.2685353,11118 -210884,Cc1ccc(C(=O)NCCCNC(=O)COc2ccccc2Cl)cn1,0,0.20479062,15533 -210889,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,0,0.16875316,18358 -210907,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccccn2)cc1C,0,0.14455256,20186 -210908,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1OC,0,0.18817146,16845 -210920,O=C(NCCOc1ccc(Cl)cc1)c1ccco1,0,0.24359,12703 -210923,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1,1,0.7182979,662 -210925,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)c1,0,0.2024251,15720 -210935,COc1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.48151165,3463 -210947,C=CCN=C1N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1CC,0,0.2886396,9914 -210958,Cc1cc([N+](=O)[O-])nn1CC(=O)NC1CCCCC1,0,0.20776792,15286 -210979,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.25587288,11889 -210981,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.06658381,23774 -210991,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3F)cn2)cc1,0,0.35417742,6965 -210992,NC(=O)C1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.1368012,20729 -210997,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl,0,0.15353838,19526 -211000,Cc1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.22785838,13822 -211007,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.113356136,22154 -211008,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])o1,1,0.8219788,222 -211030,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23189652,13528 -211037,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)CC1,0,0.25098032,12191 -211038,CCCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1,0,0.08747974,23270 -211042,CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.18975967,16721 -211048,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,1,0.23171946,13542 -211063,CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.4300843,4593 -211078,CCc1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.19900098,15975 -211086,CCc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.23343718,13422 -211089,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)c2ccccc2F)o1,0,0.12732211,21309 -211099,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.09062223,23151 -211108,O=C(NCC1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1)c1c(F)c(F)c(F)c(F)c1F,0,0.37412217,6273 -211120,O=C(COc1ccc2c(c1)OCO2)Nc1cccc(F)c1,0,0.17775162,17664 -211124,O=C(Nc1nnc(C2CCCCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.15535341,19365 -211133,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1OC,0,0.17131157,18148 -211137,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1F)NC1CCCC1,0,0.137168,20703 -211138,COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1,0,0.3067287,8985 -211206,COc1cccc(C(=O)NNC(=O)c2cccnc2)c1,0,0.23774727,13087 -211220,COc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.23950109,12969 -211221,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1cccc(Cl)c1,0,0.14360142,20270 -211232,Cc1csc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2C)n1,0,0.18050992,17450 -211246,COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O,0,0.39216042,5681 -211258,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.19070478,16641 -211261,COc1ccccc1CC(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.18575583,17042 -211267,Cc1c(OCC(=O)N(C)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.41370094,5024 -211271,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.15487802,19404 -211282,O=C(NCCN1CCCC(O)C1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.34163338,7501 -211287,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCC1,0,0.09664017,22921 -211310,Cc1ncoc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.30382663,9145 -211312,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2)CC1,0,0.15140794,19690 -211322,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C,0,0.12973659,21160 -211326,CCOc1ccc(N2CC(C(=O)N3CC(C)OC(C)C3)CC2=O)cc1,0,0.116897896,21946 -211332,CCOc1ccc(N2CC(C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1,0,0.13789043,20654 -211339,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)n1,0,0.27765125,10562 -211342,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.08289033,23411 -211345,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)cc2C)cc1,0,0.24448018,12654 -211366,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.28448883,10177 -211383,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.14012808,20508 -211407,COc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.39777875,5526 -211410,COc1ccc2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1,0,0.6710124,986 -211417,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc(F)c1,0,0.12508981,21461 -211421,COc1ccc(CNC(=S)NNC(=O)c2cc3ccccc3o2)cc1,0,0.37164912,6342 -211422,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccco1,0,0.13970947,20541 -211428,CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18821812,16840 -211434,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)c1,0,0.110016786,22309 -211444,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1,0,0.10911278,22355 -211447,O=C(CSc1nnc(-c2ccccc2)o1)N1CCCCC1,0,0.13026088,21127 -211468,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccc4)CC(=O)N23)o1,0,0.16573465,18588 -211475,COc1cccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6cccc(OC)c6)nn5)O4)O3)nn2)c1,0,0.29357064,9655 -211476,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1C,0,0.27630925,10641 -211485,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.1275007,21299 -211491,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc2c(c1)OCCO2,0,0.20471789,15537 -211493,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(CC(C)(C)C)s1,0,0.3839693,5946 -211498,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1,0,0.07349094,23646 -211505,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccccc2F)cc1,0,0.2036863,15624 -211528,CCCn1c(C2CCCN2c2nc(C)cs2)nc2cc(Cl)c(Cl)cc21,0,0.53980845,2437 -211540,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)c(Cl)c2)no1,0,0.11583127,22013 -211549,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.3739492,6278 -211579,CC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.08725608,23276 -211582,O=C(Nc1cccnc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12875055,21224 -211583,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.2691869,11080 -211591,O=C(COC(=O)c1cccs1)NC1CCCC1,0,0.08541987,23336 -211616,CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1,0,0.31879288,8452 -211623,CCc1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.18614101,16999 -211633,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.12985836,21157 -211640,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(OC)c(OC)c1,0,0.22689,13897 -211659,O=C(OCc1ccccc1F)c1cnc(Cl)c(Cl)c1,0,0.20810898,15268 -211662,CCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.11957463,21786 -211677,Cc1cc(C)cc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.13213795,21018 -211683,Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCCN(C)C)cc1Cl,0,0.17381485,17945 -211688,CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccco2)nc1C,0,0.27269638,10851 -211704,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O,0,0.13139781,21065 -211717,Cc1nn(Cc2c(F)cccc2Cl)c(=O)c2ccccc12,0,0.36850488,6441 -211718,COCC(C)N=C1SCCN1Cc1ccccc1,0,0.10857879,22394 -211731,CCOC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.12423141,21515 -211734,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(F)c1,0,0.35206607,7040 -211745,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.1626502,18819 -211763,CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.1582563,19136 -211784,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.103141986,22653 -211864,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(OC)cc3)c2N)cc1OCC,0,0.22519487,14020 -211873,CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.15078442,19743 -211874,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.11757111,21909 -211878,C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O,0,0.24241532,12772 -211888,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,0,0.4183614,4895 -211900,CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.30359596,9156 -211914,CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.26966232,11045 -211921,CCOC(Cn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC,0,0.2389032,13007 -211925,CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1,0,0.17079975,18193 -211931,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)c1,0,0.23443826,13333 -211933,Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1,0,0.7314653,581 -211980,COc1cccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c1,0,0.20156845,15781 -211989,O=C(NCCc1ccccc1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.3980158,5521 -211992,O=C(O)CCn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.12380781,21543 -212002,CC1CCCC(C)N1C(=O)c1cc(-c2ccco2)on1,0,0.23213693,13510 -212024,CC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,0,0.11335523,22155 -212063,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(C(C)C)cc1,0,0.16666728,18529 -212089,C[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.17033546,18225 -212096,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc2CC1C,0,0.2550445,11948 -212100,CN(C(=O)CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.12235406,21629 -212101,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c(OC)c1,0,0.38066196,6051 -212105,CC1CC(C)CN(CCCNC(=O)Cn2cccc2C(=O)c2ccccc2)C1,0,0.12621006,21387 -212129,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.23312075,13449 -212136,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.2561757,11872 -212176,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccccc1Cl,0,0.088852115,23216 -212201,CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OC)ccc21,0,0.48440075,3416 -212208,CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C,0,0.15943275,19048 -212215,CC1CCCC(C)N1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.13549598,20823 -212242,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.09866933,22831 -212243,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(F)cc3)cc12,0,0.40374008,5319 -212261,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.10508267,22563 -212265,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.4058329,5258 -212278,Cc1ccc(C)c(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.09418307,23019 -212299,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC(C)C2)s1,0,0.29600826,9518 -212307,CN1C(=O)CSC1=S,0,0.19292964,16452 -212317,CC1CCCN(C(=O)CNS(=O)(=O)c2cccs2)C1,0,0.11866501,21838 -212321,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)ccc3OC)c3ccccc3c2=O)cc1,0,0.31570956,8572 -212336,CCc1nc2ccc(C(=O)NCCc3ccccc3OC)cc2nc1CC,0,0.63130057,1354 -212353,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCCC1,0,0.113406405,22151 -212367,Cc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.11842098,21856 -212379,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21,0,0.20363285,15627 -212382,CCOc1ccccc1NC(=O)C(CC)Sc1nc2ccsc2c(=O)n1CCC(=O)O,0,0.10969807,22322 -212403,COc1ccccc1-n1ccnc1SCC(=O)NCC1CCCO1,0,0.13192283,21030 -212412,COC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1,0,0.13773067,20661 -212413,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.14645486,20039 -212423,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(N)=O)cc1,0,0.20230326,15727 -212451,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.18918379,16764 -212459,Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCC(=O)N(C)c3ccccc3)c1C2,0,0.28612444,10066 -212479,CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.09746654,22883 -212490,Cc1c(C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.28802532,9951 -212509,O=C(CCC(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.09214359,23092 -212515,CCOC(=O)C1CCCN(C(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)C1,0,0.24616393,12540 -212517,CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)CC1,0,0.24677138,12490 -212528,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3C)ccc2c1=O,0,0.27765182,10561 -212531,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc2c1=O,0,0.29203826,9735 -212546,COc1cccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.21361618,14883 -212557,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.08124009,23461 -212559,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2F)C1,0,0.16142319,18915 -212564,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.13590404,20799 -212569,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.06611296,23781 -212574,O=C(Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)c1ccccc1,0,0.15243879,19615 -212578,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)C1,0,0.20633891,15402 -212580,O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1,0,0.15636748,19284 -212589,O=C(NC1CCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16121173,18926 -212590,Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2ccccc23)cc1C,0,0.43725675,4409 -212597,COc1ccc(S(=O)(=O)NCCc2ccco2)cc1OC,0,0.24655405,12510 -212601,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCC1,0,0.24833046,12383 -212616,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C,0,0.12741658,21304 -212621,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c1,0,0.5233426,2715 -212639,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.0736342,23640 -212649,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1,0,0.22577031,13988 -212659,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,0,0.19611408,16214 -212662,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4CC)CC3)s2)cc1,0,0.27917543,10471 -212665,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.25513887,11943 -212687,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)C)ccc21,0,0.14429922,20207 -212699,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3ccc(C(F)(F)F)cc3)ccc21,0,0.05942032,23865 -212703,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(N)c2)cc1,0,0.29438892,9610 -212732,CCc1cccc(CC)c1NC(=O)C(CC)Sc1nc2ccncc2[nH]1,0,0.18348424,17222 -212736,COc1ccc(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.22204912,14253 -212753,O=S(=O)(NC1CCCCC1N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.37449044,6259 -212756,O=C(NCCc1ccccc1)c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.2477917,12412 -212783,Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CC(C)(C)CC3=O,0,0.2074411,15315 -212788,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)cc1,0,0.261995,11513 -212800,COc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.19411704,16355 -212810,CCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.24697213,12477 -212821,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCCC4)n3)=C2)cc1,0,0.16438396,18690 -212833,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(Cl)cc1,0,0.17248659,18044 -212861,O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2)s1)c1ccccc1Cl,0,0.2529009,12079 -212864,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.10085166,22745 -212866,CCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1,0,0.2491051,12331 -212867,Cc1cc2c(cc1S(=O)(=O)Nc1ccc(F)cc1)n(C)c(=O)c(=O)n2C,0,0.09816414,22855 -212885,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)c1,0,0.36911395,6419 -212889,COC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C,0,0.40029898,5436 -212890,COC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.13537362,20835 -212903,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.13100858,21086 -212909,Cc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1,0,0.17209707,18082 -212930,Cc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.16185866,18885 -212933,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.07993299,23501 -212940,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)n[nH]2)o1,0,0.70945144,711 -212941,COc1ccc(N2CC(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)cc1,0,0.26320192,11437 -212952,Cc1nn(CC(=O)NCc2cccc(F)c2)c(=O)c2cccn12,0,0.20520389,15498 -212957,O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.26458648,11357 -212963,COc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)c(OC)c1OC,0,0.32939705,7992 -212965,COC(=O)c1ccccc1NC(=O)CCC(=O)N1CC(C)Oc2ccc(C)cc21,0,0.1511341,19711 -212984,CCOc1ccc(S(=O)(=O)c2cn(C)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.54216695,2400 -213003,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.4946806,3232 -213005,CCc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.16495034,18649 -213018,CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1cccs1,0,0.1854764,17058 -213020,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.124465674,21501 -213029,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCC(C)CC3)c(=O)c21,0,0.055052895,23900 -213056,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC,0,0.14893548,19877 -213068,CCOC(=O)c1c(S(=O)(=O)Nc2ccccn2)c(C)n(C)c1C,0,0.2608581,11577 -213070,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C,0,0.5300983,2579 -213092,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCC(Cc2ccccc2)CC1,0,0.0641249,23803 -213098,Cc1nn(CCC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.23548862,13242 -213107,C/C(=N\NC(=O)CNC(=O)c1ccco1)c1ccc(Br)cc1,0,0.21182019,15010 -213122,CC1CCCCC1NC(=O)COCc1cc(-c2cccs2)on1,0,0.108169444,22405 -213146,CCCNC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.09101718,23137 -213148,CC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.21052931,15111 -213163,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C(C)C)CC2)cc1,0,0.6207076,1465 -213179,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)cc2CC1C,0,0.14499596,20152 -213191,CCc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.21410921,14842 -213210,COc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1,0,0.31095615,8776 -213235,CCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1F,0,0.12546529,21437 -213237,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.3470522,7267 -213238,CCOc1ccccc1N(C)C(=O)c1sc2ncn(CC(=O)N3CCCCC3C)c(=O)c2c1C,0,0.23121403,13575 -213246,CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1,0,0.37688607,6175 -213280,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.26245934,11481 -213285,CCNc1c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c(=O)oc2ccccc12,0,0.39005604,5760 -213307,COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)n2)cc1,0,0.18013293,17471 -213309,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.2836139,10225 -213313,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1,0,0.42109802,4802 -213347,Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)OCC(=O)N2,0,0.12664089,21353 -213366,CC1CCCN(CCCNC(=O)CN2C(=O)COc3ccccc32)C1,0,0.08939554,23202 -213393,Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.48468834,3414 -213395,COC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.27778232,10553 -213416,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.17691483,17724 -213422,COc1cc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc(OC)c1,0,0.23921691,12986 -213424,CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(F)c(F)c4)n3n2)CC1,0,0.07150228,23680 -213431,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,0,0.4833095,3437 -213446,COc1ccc(N2CCN(C(=O)c3cn(C)c4ccc(S(=O)(=O)N5CCOCC5)cc4c3=O)CC2)cc1,0,0.16512714,18630 -213463,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1,0,0.1844365,17145 -213467,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c[nH]1,0,0.19230674,16510 -213479,Cc1ccc(-c2cc(C(=O)NCCCN3CCCC3)c3ccccc3n2)cc1C,0,0.61240023,1539 -213485,CCOCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.2680677,11144 -213490,CC[C@@H](C)[C@H](CN[C@H](CNC)[C@@H](C)O)NCCc1ccc(OC)cc1,0,0.3114471,8754 -213511,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccccc1,0,0.39601767,5574 -213514,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1,0,0.51509815,2853 -213528,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)n1,0,0.19671832,16165 -213534,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.21500616,14762 -213551,c1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.24728408,12450 -213556,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.32448137,8207 -213562,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.19440334,16333 -213564,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)cc1,0,0.09180154,23105 -213569,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1OC,0,0.15266044,19598 -213571,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,0,0.07662339,23583 -213582,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CCO)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.11023912,22296 -213586,COc1ccccc1CNC(=O)c1ccccc1C(=O)NC(C)(C)C(=O)NCc1ccccc1OC,0,0.25155416,12164 -213608,COc1ccccc1N1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.14413762,20220 -213622,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.15256464,19602 -213625,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCOCC2)CC1,0,0.06134206,23838 -213636,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.22970618,13688 -213643,Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.37904072,6112 -213645,CCOC(=O)C1CCCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)C1,0,0.084635384,23365 -213648,Cc1ccc(C)c(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c1,0,0.30084893,9281 -213655,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCC2(CC1)OCCO2,0,0.14116779,20427 -213675,COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)c1,0,0.20553786,15468 -213715,O=C(Nc1cccc(F)c1)C1CCCN1C(=O)OCc1ccccc1,0,0.12653604,21360 -213718,CC(CNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21)c1ccccc1,0,0.33131495,7908 -213720,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.23752773,13102 -213728,CN(Cc1ccccc1)C(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.115838446,22010 -213753,CN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1,0,0.07473185,23613 -213755,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)n1,0,0.6433049,1237 -213773,O=C(Nc1ccc(Cl)cc1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.21065684,15100 -213777,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1,0,0.060160737,23857 -213779,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1,0,0.18180332,17370 -213782,CC(=O)c1ccc(OCCNS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.246276,12528 -213795,Cc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1,0,0.16195858,18876 -213802,Cc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.2513158,12174 -213811,COc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.15821385,19138 -213822,O=C(/C=C/c1ccco1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.5004036,3123 -213829,CC(C)c1nc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)no1,0,0.1535713,19523 -213831,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1,0,0.11046769,22283 -213843,COc1ccccc1OCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.1302568,21129 -213846,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.23415744,13354 -213858,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccon3)no2)cc1,0,0.3149456,8602 -213864,O=C(NCc1ccco1)c1ccc2nccnc2c1,0,0.20615871,15417 -213868,CC(=O)N1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.2884442,9924 -213880,CCc1sc(C(=O)N2CCN(c3ncccn3)CC2)cc1Br,0,0.2270623,13886 -213885,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccccc3C)c2cc1OC,0,0.14828657,19921 -213891,COc1ccccc1CNC(=O)CS(=O)(=O)Cc1ccccc1,0,0.11745237,21917 -213896,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)Cc2nonc2C)cc1,0,0.29952157,9359 -213900,COc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc(OC)c1OC,0,0.6807115,927 -213903,COc1ccc(CN2CCc3ccc(NC(=O)CCc4ccccc4OC)cc3C2)c(O)c1,0,0.45838678,3924 -213910,CC1CCC(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.17647688,17761 -213922,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCC1,0,0.121789426,21667 -213924,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(F)cc1,0,0.19234687,16507 -213925,CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.39130893,5717 -213927,CCCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)n(C)n1,0,0.20697136,15353 -213935,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccccc4F)CC3)C(C)C)ccc21,0,0.21006374,15134 -213940,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CC(C)(C)CC(C)(C)C2)cc1OC,0,0.15351672,19528 -213941,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1cccc(F)c1,0,0.17760058,17679 -213948,COc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccccc2)c1,0,0.17032059,18226 -213967,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC4(CC3)OCCO4)=C2)c1,0,0.30665958,8990 -213994,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CC(C)O2,0,0.06776152,23756 -214013,O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(CC2CCOC2)CC1,0,0.32165766,8340 -214030,O=C(CCC1CCCN(C(=O)c2cccc(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.11305165,22175 -214061,CN(c1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2562993,11867 -214068,Cc1cccc(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.18937188,16752 -214087,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.46043307,3880 -214090,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccco1,0,0.18148176,17380 -214099,Cc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1C,0,0.123752944,21546 -214110,Cc1cccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C,0,0.06995766,23715 -214116,Cc1ccc(C)c(OCC(=O)NC2CCCCCC2)c1,0,0.14883694,19885 -214135,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,1,0.60025096,1679 -214140,CCN1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.13363595,20928 -214169,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.34651607,7293 -214188,COc1cccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)c1,0,0.3035139,9164 -214190,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.10884952,22373 -214197,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC(C)CCc2ccccc2)c(C)o1,0,0.13499969,20856 -214198,O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3Cl)o2)n[nH]1,0,0.34847152,7194 -214199,CCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC,0,0.5046643,3057 -214216,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.16792123,18430 -214217,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.20560007,15460 -214219,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.20560007,15461 -214233,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1,1,0.5022864,3090 -214241,O=C(Cc1ccccc1)OCC(=O)c1ccccc1,0,0.24655779,12509 -214254,CN(Cc1cnccn1)C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.088571675,23226 -214275,O=C(O)CCSSCCC(=O)O,0,0.15988354,19020 -214304,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2C)cc1,0,0.2067306,15373 -214311,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1OC,0,0.15988983,19019 -214334,COc1cccc2oc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12,0,0.5574434,2177 -214338,O=C(CN1CCCC1=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.1376115,20673 -214340,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCCC1,0,0.10075365,22751 -214355,COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.44452333,4235 -214368,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.32403728,8228 -214387,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1,0,0.24794987,12401 -214399,O=C1CCC(C(=O)N(CCO)Cc2ccccc2)CN1CCCN1CCOCC1,0,0.117244415,21929 -214401,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.09194999,23097 -214403,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cn1,0,0.121203996,21702 -214406,Cc1cc(C)c(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)o1,0,0.15394033,19482 -214409,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.13927957,20558 -214415,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCc2cccnc2)c1C,0,0.28370222,10216 -214419,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1,0,0.21388052,14865 -214422,O=C(c1ccccc1-c1ncc[nH]1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.30149347,9253 -214427,Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1,0,0.21302748,14919 -214434,CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.25701916,11826 -214436,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)o1,0,0.5753847,1977 -214445,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.39705142,5556 -214446,CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.41615245,4959 -214456,COc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)c(Cl)c1,0,0.36308134,6612 -214458,Cc1ccc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc1C,0,0.38403133,5942 -214462,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.14853461,19905 -214470,O=C(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1,0,0.34461254,7363 -214474,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccc2Cl)C1,0,0.25720215,11811 -214490,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)s1,0,0.288329,9931 -214503,COc1ccc(S(=O)(=O)NCCCN2CCCC2=O)c(OC)c1,0,0.24740106,12437 -214507,COc1ccc(-n2c(SC(C)C(=O)N3CCOCC3)nc3ccccc3c2=O)cc1,0,0.26304024,11446 -214514,CC(=O)N1CCC(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)CC1,0,0.1854846,17057 -214515,Cc1nc2cc(OCc3cc(C(=O)NC(C)c4cnn(C)c4)no3)ccc2s1,0,0.124603875,21492 -214518,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2cnn(C)c2)cc1,0,0.21537092,14733 -214530,Cc1cc(CN(C)C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)on1,0,0.4188891,4876 -214531,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c(OC)c1,0,0.1669452,18511 -214558,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,1,0.19007686,16700 -214564,CCCOC1CCCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C1,0,0.12008932,21756 -214589,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.068495445,23743 -214603,CN(C(=O)c1cc(COc2c(F)cccc2F)on1)C1CCOC1,0,0.21469653,14786 -214615,Cc1ccc(NS(=O)(=O)c2cccs2)nc1,0,0.2920403,9734 -214621,CCc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1,0,0.49301043,3274 -214625,C=CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.113292746,22164 -214627,Cc1noc(C)c1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.14116287,20429 -214632,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccccc3)CC2C)no1,0,0.44784883,4153 -214633,Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cn1,0,0.13677296,20733 -214645,Cn1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cn1,0,0.08391812,23380 -214650,O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.19077386,16633 -214658,COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccco3)CC2)o1,0,0.27827296,10522 -214659,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCCCC1,0,0.12383449,21542 -214666,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10025159,22773 -214670,CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.10409664,22616 -214671,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1304683,21118 -214684,COc1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1,0,0.23012748,13657 -214695,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.09820685,22853 -214702,COC(=O)c1ccc2c(CCO)c[nH]c2c1,0,0.23760629,13098 -214725,COC(=O)C1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1,0,0.25967935,11658 -214731,O=C(COc1ccc(Br)cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.25467604,11975 -214749,Cc1nn(C)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.18484755,17105 -214774,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1C,0,0.10218804,22694 -214793,Cn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cn1,0,0.16848797,18384 -214799,C[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1c(F)cccc1Cl,0,0.10789422,22420 -214807,CCC1COCCS(=O)(=O)N1Cc1ccccc1,0,0.14363511,20262 -214814,CC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.23332083,13432 -214823,CCOC(OCC)c1cn(Cc2ccc(C(=O)c3ccccc3)cc2)nn1,0,0.41593075,4967 -214839,O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.59862256,1701 -214846,Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.23530805,13257 -214859,CCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.14157532,20388 -214861,COCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.12991787,21152 -214872,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.24157609,12835 -214901,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21,0,0.27037448,10992 -214903,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.20550415,15473 -214909,CCC1CCCCN1C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.20659707,15381 -214918,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.20861183,15228 -214919,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1Cl,0,0.13747732,20684 -214924,CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.45665067,3955 -214927,COc1ccc(-n2nc(C(=O)N(C)C3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.17592876,17801 -214931,CC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.209616,15168 -214936,Cc1cccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.24489057,12621 -214946,CN(C(=O)c1ccc(Br)o1)C1CCCCC1,0,0.16187453,18884 -214949,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cc1,0,0.20997804,15145 -214976,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1cc(C)ccc1C,0,0.16170967,18896 -214978,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(C(C)(C)C)cc1,0,0.16357253,18753 -214983,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1534867,19533 -214986,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccccc3Cl)o2)c1,0,0.34117678,7520 -214988,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NCCc1ccccc1,0,0.1848942,17102 -215027,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1,0,0.28775197,9974 -215035,Cn1nnnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.22654906,13929 -215037,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1,0,0.15649234,19277 -215052,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1cccc(F)c1,0,0.0772918,23563 -215059,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1ccc(Cl)cc1,0,0.083783954,23386 -215070,CCn1ncc(S(=O)(=O)NCc2ccccc2Cl)c1C,0,0.72340465,632 -215092,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.6177986,1486 -215102,Cc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.26415366,11384 -215121,CCn1cc(C(=O)N[C@H](C(=O)NCCCn2ccnc2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.34952185,7147 -215166,COc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1,0,0.18254398,17304 -215179,C=C(C)COc1ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.13223493,21011 -215182,CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S,0,0.45696297,3945 -215210,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(N4CCC(C)CC4)cc3)cc2oc1=O,0,0.25133565,12172 -215219,CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1,0,0.16242917,18835 -215222,COC(=O)c1sccc1NC(=O)c1c(Cl)cnn1C,0,0.2454209,12588 -215224,O=C(COc1ccccc1)Nc1cccc(-c2nn[nH]n2)c1,0,0.21496195,14766 -215226,Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20434657,15568 -215238,COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O,0,0.34201446,7488 -215247,CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.2710306,10954 -215253,O=C(CSc1ccccc1)NC1CCCCCC1,0,0.19260767,16482 -215261,CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)cc1,0,0.49334624,3261 -215278,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)C)cc1,0,0.09832374,22849 -215279,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1,0,0.07444005,23623 -215297,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1OC,0,0.10934598,22344 -215298,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1,0,0.24037603,12921 -215302,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1,0,0.20971625,15160 -215315,CN1CCCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.12491144,21473 -215326,CCCCc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.15959011,19041 -215334,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c(C)c1,0,0.19976859,15919 -215359,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(O)c1,0,0.1072732,22456 -215360,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.17897902,17559 -215365,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2=O)c1,0,0.04350438,23968 -215366,CCC(CC)c1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.1400333,20515 -215369,CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.15795135,19167 -215385,Cc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20360108,15629 -215392,Cc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.18013492,17470 -215396,Cc1cc(C)n(CC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)n1,0,0.15753074,19204 -215397,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(O)c(Cl)c1,0,0.258065,11759 -215443,CCn1c(SCC(=O)NC2CCCCC2)nnc1C(CO)NC(=O)c1ccccc1,0,0.12593563,21406 -215446,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.31065288,8794 -215455,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1,0,0.085023545,23352 -215465,CSc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.3221635,8313 -215483,Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1,0,0.32370383,8242 -215486,O=C(c1ccc(Br)s1)N1CCc2ccccc2C1,0,0.32346624,8254 -215523,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11990756,21770 -215549,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)Nc1ccc(F)cc1F,0,0.23767123,13093 -215580,O=C(NNC(=S)NCc1ccc(Cl)cc1)c1cccnc1,0,0.27596673,10657 -215582,CC(=O)Nc1ccc(S(=O)(=O)NNC(=S)NCC2CCCO2)cc1,0,0.21234122,14985 -215600,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.2913001,9775 -215604,COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.32906416,8010 -215609,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC,0,0.21872038,14485 -215617,O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.49494553,3230 -215623,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.13334486,20942 -215635,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.29171512,9751 -215641,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cncc(Br)c1,0,0.31175587,8746 -215655,CC(NC(=O)c1ccc(Br)o1)C1CCCO1,0,0.18734722,16902 -215657,CCn1ncc(S(=O)(=O)Nc2cc(Cl)ccc2C)c1C,0,0.8045574,271 -215694,CCn1cc(S(=O)(=O)NCCc2ccccc2OC)cn1,0,0.19448264,16326 -215702,CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(F)cc2)cc1,0,0.23427202,13345 -215713,O=C(COc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1,0,0.13949455,20549 -215714,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2cccc(Cl)c2Cl)cc1,0,0.31375235,8657 -215729,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC1CCCCCC1,0,0.19168536,16564 -215733,OCCCCO,0,0.17510013,17869 -215745,O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccccc1[N+](=O)[O-],0,0.7100526,707 -215751,CC(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.15757115,19199 -215755,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccs1,0,0.18216422,17336 -215772,CCc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.14090323,20448 -215793,Cc1cc(Cl)ccc1OC(C)C(=O)NC(C)C1CCCO1,0,0.12348336,21567 -215797,COc1ccc(C(=O)Nc2ccnn2C2CCN(C3CCC3)CC2)cc1,0,0.20109122,15816 -215805,CCn1c(C)nnc1SCC(=O)NC1CCCCCC1,0,0.14424957,20213 -215836,COc1cccc(OCc2cc(C(=O)N3CCN(C(C)=O)CC3)no2)c1,0,0.17284794,18017 -215872,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1)C1CC1,0,0.12656465,21357 -215907,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(C)n1,0,0.25654688,11847 -215909,CCCCN(C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.06379667,23808 -215910,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.21413645,14835 -215913,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCCC2)cc1,0,0.18325569,17240 -215916,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.12883471,21213 -215921,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccc3)c2)CC1,0,0.12278172,21611 -215929,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1OC,0,0.1270003,21323 -215937,Cc1c(C(=O)NC(c2ccccn2)C(F)(F)F)oc2c(F)cccc12,0,0.3862724,5875 -215949,Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.15010014,19800 -215961,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.290591,9808 -215965,O=C(c1ccccc1N1CCOCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.23628114,13182 -215967,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.13818935,20631 -215971,Cn1nccc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.19699769,16149 -215972,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.11487059,22078 -215973,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.09430368,23008 -215974,CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCCN(C)CC1,0,0.19944148,15940 -215979,CCn1cc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cn1,0,0.22324297,14178 -216018,O=C(CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O)NCCc1ccccc1,0,0.03293353,23990 -216024,CCN1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1,1,0.7273195,608 -216025,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,0,0.21742514,14569 -216039,COc1cccc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c1OC,0,0.05515654,23897 -216044,C[C@H](NC(=O)CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1,0,0.04967844,23942 -216068,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O,0,0.33996898,7562 -216091,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1,0,0.16430698,18697 -216097,COc1ccc(NC(=O)CSc2nnc(C)c3ccccc23)cc1,0,0.26497012,11334 -216104,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.4054054,5269 -216112,COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)C1COc2ccccc2O1,0,0.43217054,4535 -216127,CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.410534,5119 -216129,Cc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.807301,263 -216136,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.76162094,440 -216138,O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccco1,0,0.14050865,20483 -216147,COc1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.16965199,18281 -216168,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1)c1cccc(Br)c1,0,0.41235355,5056 -216179,O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.16954586,18290 -216209,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)no1,0,0.14362773,20264 -216211,CCC(C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.060807094,23845 -216217,COc1cc(/C=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O,0,0.5764478,1962 -216223,CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.36227632,6646 -216249,COc1cccc(C(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCC3(CC2)CC(c2ccccc2)=NO3)c1,0,0.4149823,4988 -216272,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n[nH]1,0,0.7500505,493 -216280,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.18900491,16778 -216287,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1,0,0.3083671,8907 -216310,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccn2)c1CNc1ccccc1,0,0.36622468,6498 -216314,COc1ccc(/C=C/C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.42154533,4788 -216361,CSCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F,0,0.11003672,22308 -216369,Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)nc1,0,0.22392853,14124 -216374,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccccc2)cc1,0,0.29371879,9649 -216394,CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.12810308,21263 -216400,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.31666547,8541 -216402,COc1ccc(NC(=O)COC(=O)C2CCC2)cc1Cl,0,0.14551793,20111 -216403,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1NCCO,0,0.27121356,10941 -216410,CCOc1ccc(CCNC(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1OCC,0,0.1651414,18629 -216421,COc1ccccc1C(=O)COC(=O)/C=C/c1ccccc1,0,0.28760862,9983 -216431,COc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1,0,0.20153119,15784 -216449,O=C(Nc1ccc(F)cc1Cl)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.2174083,14571 -216471,CCC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.21392865,14859 -216476,COc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.21137032,15046 -216480,CC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)cc1,0,0.16528833,18618 -216493,Cc1ccc(C)c(OCc2cc(C(=O)N3CCc4sccc4C3)no2)c1,0,0.3280131,8058 -216562,O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1Cl,0,0.14883108,19886 -216564,CCn1nc(CC(C)C)cc1C(=O)N1CCCC(Nc2ccc(OC)cc2)C1,0,0.22512577,14027 -216600,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1F,0,0.17534126,17849 -216602,COc1ccc(-c2cc(C(=O)N3CCCCC3)c3ccccc3n2)cc1OC,0,0.5860009,1856 -216614,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1csnn1,0,0.19317684,16436 -216625,Cc1cccnc1CCNCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn12,0,0.33669347,7695 -216627,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(COc2ccccc2)cc1,0,0.19628023,16199 -216648,O=C(CC1C(=O)NCCN1CCCc1ccccc1)NCCc1ccccc1Cl,0,0.13983466,20530 -216655,O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccccc1)c1ccco1,0,0.117926046,21883 -216656,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.15395609,19480 -216663,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccc(OC(F)F)cc1,0,0.119803466,21775 -216678,CCn1ccnc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.15879494,19099 -216683,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O,0,0.26943842,11063 -216691,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.23214287,13509 -216700,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n[nH]1,0,0.25034663,12249 -216712,Cc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.19634613,16192 -216723,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.21611707,14672 -216727,O=C(OC1CCCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.14594887,20071 -216736,COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4O)CC3)no2)c1,0,0.35209897,7039 -216741,Cc1cc(C)n(CCN(C)C(=O)C2CCC(=O)N(CCN3CCOCC3)C2)n1,0,0.09942465,22805 -216750,Cc1cc(C)c(OCC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1,0,0.22955962,13703 -216756,COc1cccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1,0,0.25092712,12198 -216761,Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1[N+](=O)[O-],0,0.34138155,7511 -216762,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC(C)O1,0,0.0883464,23240 -216777,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCC(C)CC1,0,0.18636915,16981 -216802,COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC,0,0.34310937,7430 -216826,Cc1ccc(NC2CCCN(C(=O)c3ccoc3C)C2)cc1C,0,0.25822434,11747 -216830,CCn1nc(C)c(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1C,0,0.2480092,12398 -216839,Cc1ccccc1N1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.1288552,21212 -216851,CSc1ncccc1C(=O)N1CCCC(Nc2ccc(C)c(C)c2)C1,0,0.18739276,16894 -216861,O=C1CCCCN1CCCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.07095105,23690 -216871,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.30626053,9013 -216879,COC1CCCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1,0,0.1197886,21777 -216881,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cn4c(C)cccc4n3)C2)CC1,0,0.31095034,8778 -216885,COc1ccccc1CN1CC(C(=O)N(C)Cc2[nH]c3ccccc3c2C)CCC1=O,0,0.12625627,21382 -216891,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccoc1,0,0.18216969,17335 -216904,CN(CCC1CCOCC1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.11582385,22014 -216918,COC(=O)[C@@H]1CCCN1C(=O)c1cc(COc2cccc3cccnc23)on1,0,0.52939403,2595 -216934,C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.16158967,18904 -216935,CN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.10186212,22706 -216939,COCC1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.32109755,8359 -216946,CN(C)c1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1,0,0.19882779,15987 -216969,CCCCN(C(=O)COC(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.0795545,23506 -216971,CCc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.117249094,21928 -216976,CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.1590555,19075 -216991,CC1CCC(NC(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.1375115,20682 -216995,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)CC1,0,0.15093489,19733 -217010,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.3784052,6132 -217016,COCCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14619277,20052 -217017,COc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc4c(c3)OCO4)C2=O)cc1,0,0.2614706,11543 -217018,CN(CCCN1CCOCC1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.20151828,15788 -217030,CC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1,0,0.18136829,17390 -217031,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1,0,0.17931177,17524 -217049,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.17691737,17723 -217057,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.18308201,17255 -217059,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.30416554,9128 -217078,CC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C)c1ccccc1,0,0.23988962,12944 -217086,CCn1nc(C(=O)NNC(=O)CCOc2cc(C)ccc2C)c2ccccc2c1=O,0,0.29437703,9612 -217095,CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Cl)c(C)c2)cc1OCC,0,0.25507846,11946 -217113,Cc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1,0,0.16530944,18615 -217115,Cc1ccc2nc(CNC(=O)C3CCC(=O)N(Cc4ccccc4F)C3)cn2c1,0,0.14888339,19881 -217141,CCCCc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)s1,0,0.22766994,13833 -217156,COc1ccc(C(=O)N(C)CC(O)c2ccccc2)cc1OC1CCN(C(C)=O)CC1,0,0.11832907,21863 -217162,O=C(Nc1ccnn1C1CCN(Cc2ccccc2OC(F)F)CC1)c1cccnc1,0,0.16194665,18877 -217165,COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC1CCN(C(C)=O)CC1,0,0.2580225,11762 -217184,CC(C)c1ccc(NC2CCCN(C(=O)CC3CCCC3)C2)cc1,0,0.16946763,18298 -217192,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ccon3)cc2)CC1,0,0.07665119,23581 -217217,COc1ccccc1/C=C/CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.44838232,4139 -217224,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.10755466,22442 -217229,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(Cc2cccc(F)c2)CC1,0,0.09568054,22953 -217230,Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1,0,0.2537252,12038 -217261,Cc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCC3=O)C2)CC1,0,0.08122895,23462 -217264,COc1ccccc1N1CCN(C2CCCN(C(=O)Cn3cccn3)C2)CC1,0,0.1517811,19659 -217270,CCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.10978325,22317 -217271,Cc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)o1,0,0.14662403,20025 -217275,O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1ccncc1,0,0.13466679,20868 -217299,O=C(Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1cccc(F)c1,0,0.14569516,20095 -217314,Cc1noc(C)c1CC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.15085381,19739 -217340,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.2957262,9534 -217358,CN(C(=O)CCN1CCCO1)C1CCCN(Cc2ccccc2F)C1,0,0.1034071,22640 -217362,COc1cccc(CN2CCNC(=O)C2CC(=O)NCC(C)(C)N2CCOCC2)c1OC,0,0.15902662,19077 -217373,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1,0,0.19530506,16269 -217374,Cc1nnc(CN(C)C(=O)c2cc(COc3ccc(C)c(C)c3)on2)o1,0,0.23575325,13220 -217379,CC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.12787688,21273 -217381,COc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.13086171,21094 -217382,O=C1CCC(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)=NN1,0,0.30130258,9265 -217390,COc1cccc(CN2CC(C(=O)NCCOc3ccccc3)CCC2=O)c1,0,0.16022101,18992 -217392,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.0969802,22903 -217396,CCn1cc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cn1,0,0.17829148,17618 -217399,CC(=O)c1c(C)nn(CC(=O)NC2CCCN(Cc3ccc(CC(C)C)cc3)C2)c1C,0,0.2006507,15859 -217401,CCn1ccnc1CN(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.34440362,7376 -217413,Cc1ccc(CNC(=O)Cn2ncn3cccc3c2=O)cc1,0,0.2734419,10801 -217416,COc1ccccc1CN1CC(C(=O)N2CCCCO2)CCC1=O,0,0.0691734,23729 -217419,CC(C)c1ccc(NC2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)cc1,0,0.35543376,6906 -217428,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccco2)C1,0,0.1650396,18639 -217435,Cc1cc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc(C)c1Cl,0,0.43452683,4476 -217451,CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1,0,0.32462022,8202 -217457,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCC1,0,0.11928953,21801 -217458,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C)c4)C3)cc2)c1,0,0.48992795,3326 -217476,Cc1cccc(C)c1OCc1cc(C(=O)NCc2ccc(Cl)s2)no1,0,0.41484934,4994 -217477,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccccc1-c1ncc[nH]1,0,0.36536545,6539 -217486,CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.3695871,6406 -217505,COc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.37410966,6275 -217547,COc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.122434564,21626 -217554,O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCOCC1,0,0.35004914,7128 -217570,O=C(NCCN1CCN(C(=O)c2c(F)cccc2F)CC1)C(=O)Nc1ccc(Cl)cc1,0,0.19963573,15925 -217582,Cc1cc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)cc(C)c1Cl,0,0.26592782,11268 -217584,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(Oc2cccnc2)CC1,0,0.25063592,12227 -217613,O=C(CCc1ccccc1)NNC(=O)COc1ccc(Cl)cc1,0,0.20658089,15383 -217626,COC(=O)c1ccc(COC(=O)CNC(=O)c2cccs2)cc1,0,0.121989064,21651 -217639,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1Br,0,0.16942617,18306 -217704,CC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)nc1C,0,0.14064518,20473 -217711,CC(Oc1cccc(Cl)c1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.22462036,14069 -217723,COc1ccc(CNC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.27443075,10743 -217725,COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1,0,0.14075921,20456 -217730,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1Br,0,0.20162104,15778 -217737,CSCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.14309524,20297 -217776,Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.14962864,19834 -217778,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2,0,0.31577137,8569 -217792,Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.25169092,12149 -217803,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1,0,0.11535847,22047 -217809,CCn1ccnc1CNC(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.15155202,19678 -217818,CC(C)Oc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.11256968,22197 -217823,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.3724855,6323 -217827,Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)no1,0,0.44470206,4227 -217846,CNc1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.1855026,17054 -217855,C=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1ccc(C(=O)OCC)cc1,0,0.19498244,16292 -217869,Cc1cc(C(=O)N/N=C/C=C/c2ccc(Br)cc2)n[nH]1,0,0.6624436,1059 -217876,O=C(Nc1nccs1)c1cc(-c2ccccn2)nc2c(Cl)cccc12,0,0.6802947,929 -217882,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.08928031,23205 -217883,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09826901,22850 -217891,O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(C(=O)O)c1,0,0.104816,22576 -217893,COc1cc(C(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc(OC)c1OC,0,0.37711757,6167 -217895,COC(=O)c1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.4332068,4502 -217897,COC(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc([N+](=O)[O-])c1,0,0.3309633,7926 -217903,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)Cn2cccn2)C1,0,0.23302262,13456 -217911,CN(CCC1CCOCC1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.40516713,5279 -217919,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccccn1,0,0.18139239,17388 -217928,CC(C(=O)NC1CCCC1)N1C(=O)c2cccc3cccc1c23,0,0.18437228,17151 -217933,NC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.1502591,19783 -217951,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.095906265,22947 -217954,Cc1ccccc1-n1ncc(C(C)NS(=O)(=O)c2ccccc2Cl)c1C,0,0.37131324,6355 -217976,O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.1377722,20659 -217977,COc1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)c(C)c1C,0,0.2978946,9431 -217992,O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.17654267,17755 -217997,COc1cc(/C=N\NC(=O)c2cccnc2)ccc1OC(=O)c1ccccc1Cl,0,0.6296895,1376 -218000,CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1,0,0.14076303,20455 -218006,CN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.23498468,13281 -218033,CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1,0,0.23431557,13340 -218035,CC12CCC(=O)N1C(C(=O)Nc1nnc(SCc3ccccc3F)s1)CS2,0,0.037647765,23986 -218038,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19299167,16449 -218052,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.31782943,8492 -218068,Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCCN1CCOCC1,0,0.7374355,550 -218070,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccccc2F)CC1,0,0.20785372,15282 -218075,CC(=O)Nc1ccc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1,0,0.17582712,17812 -218089,COC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)N=C1C,0,0.58684576,1841 -218090,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)N=C1C,0,0.58003694,1921 -218092,Cc1cccc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)c1,0,0.1394858,20550 -218097,COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.28890294,9896 -218099,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Br)cc1,0,0.14672403,20024 -218103,Cc1ccccc1OCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.11610896,21993 -218119,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1,0,0.17748836,17692 -218124,CC(Sc1nc2ccccc2[nH]1)C(=O)NC1CCCCC1C,0,0.123434536,21570 -218139,CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)c(=O)[nH]c1=O,0,0.19161169,16572 -218140,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.25776687,11782 -218154,Cc1cc(NC(=O)COC(=O)CC2CCCC2)c([N+](=O)[O-])cc1C,0,0.18239088,17318 -218155,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1,0,0.14798658,19950 -218181,COc1cccc(CC(=O)OCC(=O)NC2CCCCCC2)c1,0,0.09853504,22837 -218197,Cc1cc(C(=O)NNC(=O)/C=C/c2ccc(F)cc2)c(C)o1,0,0.61669004,1500 -218198,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C3CC3)s2)C1=O,0,0.19359216,16401 -218201,Cc1cc(=O)oc2cc(OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)ccc12,0,0.29809034,9423 -218204,C/C=C/c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(OC)c1,0,0.36229247,6645 -218250,CCOc1ccc2oc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c(C)c2c1,0,0.5406602,2417 -218273,O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.120670535,21731 -218281,CCCn1nc(C(=O)NNC(=O)CSC(C)C(=O)Nc2cc(C)on2)c2ccccc2c1=O,0,0.20345604,15639 -218291,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.3217385,8331 -218294,CSc1ccc(CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)cc1,0,0.068424486,23744 -218296,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)cc1,0,0.22912024,13732 -218333,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12,0,0.164225,18710 -218340,CN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1,0,0.74836516,499 -218348,COCCCn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3cccc(C)c3nc21,0,0.951573,18 -218372,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cccs1,0,0.11420366,22110 -218394,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2,0,0.34586772,7320 -218413,COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CCCC1,0,0.16181983,18888 -218417,Cc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1,0,0.5076424,2984 -218419,O=C(c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.11809235,21874 -218421,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.17337222,17975 -218450,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.13077366,21100 -218475,COc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(OC)c2OC)c1OC,0,0.17943273,17514 -218482,CCOc1cc(/C=C2\N=C(SC(C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O,1,0.35994145,6729 -218489,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.08018068,23493 -218494,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1cccs1,0,0.45258087,4050 -218497,O=C1C(=O)N(CCN2CCOCC2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.17786504,17650 -218516,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cccc(C)c3nc21,0,0.67830706,943 -218519,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.3087724,8881 -218536,CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.16531938,18614 -218546,Cc1c(C)c2ccc(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O,0,0.19303031,16447 -218558,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCc1ccco1,0,0.14069001,20463 -218572,CC(C)C[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.33356804,7816 -218574,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1,0,0.10880603,22375 -218604,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NC(C)c2ccccc2)CC1,0,0.09034691,23165 -218607,Cc1ccc(SCc2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.38918373,5784 -218613,COc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1,0,0.39710802,5550 -218617,CCOC(=O)C1=C(COC(=O)COc2ccc(C#N)cc2)NC(=O)NC1C,0,0.16291872,18805 -218621,C=CCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.21383728,14870 -218633,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12,0,0.16235295,18841 -218646,CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1,0,0.16959043,18286 -218657,Cc1c(CCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.19825412,16041 -218662,COc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1OC,0,0.18376037,17200 -218663,COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.26289934,11456 -218692,CCCc1c(C(=O)N/N=C(\C)CCc2ccc(OC)cc2)nnn1-c1nonc1N,0,0.38677025,5862 -218700,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1,0,0.17544262,17844 -218708,Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)nc2c1,0,0.2563582,11862 -218715,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)c(Cl)cc12,0,0.21519558,14748 -218718,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccccc3Br)CC1)CC2,0,0.26907653,11088 -218722,COc1cc2[nH]c(C(=O)N(C)C3CCS(=O)(=O)C3)cc2c(OC)c1OC,0,0.24284571,12742 -218731,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccncc1,0,0.23702501,13132 -218741,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCC1CCC(C(=O)O)CC1,0,0.26529348,11306 -218754,CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.38925657,5778 -218773,C=CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.16481762,18658 -218774,O=C(c1ccccc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.1840131,17172 -218776,Cc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.552897,2237 -218790,CCCCc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)c(Cl)cc12,0,0.34815454,7210 -218802,COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)c1,0,0.48834443,3352 -218814,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl,1,0.9664673,7 -218819,CCOC(=O)C1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1,0,0.1288556,21211 -218840,COc1ccc(/C=C/C(=O)NC(=S)N2CCCC(C(N)=O)C2)cc1,0,0.31869245,8455 -218852,COc1ccccc1C(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21,0,0.23363197,13407 -218855,COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC1)CC2,0,0.24085462,12890 -218866,CN(Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N)c1ccccc1,0,0.3121351,8730 -218888,N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.09862798,22834 -218906,Cc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.47435898,3609 -218915,O=C(COc1ccc2ccc(=O)oc2c1)NCCCN1CCCC1=O,0,0.13440035,20888 -218928,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3cccc([N+](=O)[O-])c3)ccc2O1,0,0.10839369,22396 -218936,COCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21,1,0.9513192,20 -218945,C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cnccn1,0,0.09836923,22847 -218950,CCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,0,0.21079713,15087 -218959,CCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(=O)[nH]c1=O,0,0.10232148,22686 -218960,CCCCCN(C(=O)CCC(=O)OCc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.16818078,18407 -218970,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C(=O)C2C)cc1,0,0.09276884,23071 -218971,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)cc1,0,0.21413527,14837 -218981,CCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccc(C)cc3nc21,0,0.6412988,1261 -218987,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1OC,0,0.16367806,18744 -219003,O=S(=O)(c1ccc(Cl)cc1)N1CN(CC2CCCO2)c2nc3ccccc3nc21,0,0.4769773,3547 -219004,COCCCN1CN(S(=O)(=O)c2ccc(C)cc2C)c2nc3ccccc3nc21,0,0.50223887,3091 -219009,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1,0,0.08517113,23343 -219025,COc1ccc(C2=NO[C@H]3C[C@](C(=O)NC(C)C)(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1,0,0.15822522,19137 -219050,COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.807301,264 -219059,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.29326767,9670 -219064,COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1Br,0,0.7047628,743 -219067,CCc1ccc(CN(C(=O)COc2c(C)cccc2C)C2CCS(=O)(=O)C2)cc1,0,0.19702598,16144 -219079,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.13282712,20971 -219094,COc1ccccc1C(=O)NCCC(=O)N(Cc1ccco1)Cc1cccs1,0,0.19011463,16696 -219105,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.17059325,18207 -219120,Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.1560154,19313 -219126,Cc1c(OCC(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.30455315,9107 -219150,CCCc1nnc(NC(=O)CCC(=O)Nc2ccc(Br)cc2)s1,0,0.12843938,21241 -219167,COC(=O)C1(Cc2cc(-c3ccc(OC)cc3OC)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.19081491,16631 -219170,CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O,0,0.113372535,22153 -219183,COc1ccc2cc(C(=O)NCCCN3CCCC3=O)[nH]c2c1,0,0.2168896,14618 -219185,CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC)C1CCCCC1,1,0.839712,174 -219189,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.20246056,15715 -219199,CC1CCC(NC(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.10791756,22419 -219214,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)s1,0,0.093033865,23059 -219218,Cc1cccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)c1,0,0.115873255,22005 -219221,O=C(CCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1,0,0.085120745,23345 -219248,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)n[nH]1,0,0.2377587,13086 -219258,CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@@H]4C(=O)O)C(=O)N23)cc1,0,0.17900468,17557 -219264,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.16366503,18747 -219273,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12,0,0.31929493,8427 -219296,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1,0,0.5349094,2506 -219312,CC1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1,0,0.14145258,20399 -219324,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F)C1CCCCC1,0,0.109414585,22338 -219360,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.21588427,14693 -219361,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)cc1C,0,0.368586,6439 -219378,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)s1,0,0.14320935,20291 -219386,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1,0,0.11030265,22292 -219392,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(F)cccc2Cl)c1-c1ccc2c(c1)OCO2,0,0.21721764,14588 -219400,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)cc1OCC,0,0.1796745,17497 -219407,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.40244946,5367 -219413,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.14571492,20091 -219415,O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O,0,0.13385151,20912 -219416,O=C(NCCN1CCOCC1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.1184481,21854 -219419,Cc1cccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c1,0,0.27237415,10869 -219432,CC(C)c1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,1,0.22752666,13854 -219439,O=C(Nc1cc(Cl)ccc1N1CCCC1)C1=NN(c2ccccc2)C(=O)CC1,0,0.37558612,6227 -219490,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)ccc1F,0,0.32674366,8110 -219509,COC(=O)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.17478071,17892 -219539,O=S(=O)(c1cccc2ccccc12)N1CCCCC1,0,0.17507625,17874 -219541,CN(CC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.27444458,10742 -219550,O=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.193114,16440 -219552,Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1Br,0,0.21998489,14405 -219557,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1,0,0.11779175,21889 -219562,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.17457609,17902 -219566,COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccccc3OC)sc2c1,0,0.32993823,7964 -219567,COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.16094835,18944 -219570,COc1ccccc1/C=C/C(=O)NC(=S)N1CCN(C)CC1,0,0.24936987,12306 -219583,CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.2300837,13664 -219593,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1,0,0.18867615,16798 -219628,Cc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1C,0,0.29344422,9662 -219662,COc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1OC,0,0.6449178,1221 -219665,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)c1,0,0.3697116,6398 -219668,CC(C)(CNC(=O)c1ccc(Br)o1)CNC(=O)c1ccc(Br)o1,0,0.14937192,19849 -219670,O=C(CCc1ccccc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.20565152,15455 -219695,COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1OC,0,0.32948124,7986 -219701,O=C(CN1C(=O)COc2ccccc2C1=O)c1ccc2c(c1)OCCO2,0,0.29657546,9494 -219711,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1Cl,0,0.25814596,11753 -219719,Cc1ccc(NC(=O)CCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.08788544,23252 -219725,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)o1,0,0.2719129,10901 -219757,CCn1cc(C(=O)NCC(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.18303381,17260 -219763,Cc1coc2cc3oc(=O)c(CC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12,0,0.16173649,18892 -219765,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc23)cc1,0,0.08121685,23464 -219767,COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1OC,0,0.1069823,22471 -219797,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1Cl,0,0.19187038,16545 -219798,CCCOc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.20220947,15736 -219815,COc1ccc(C(=O)N/N=C(\C)CC(=O)NC2CCCCC2)c(OC)c1,0,0.26074234,11588 -219819,COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.30253607,9212 -219833,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,0,0.0936521,23039 -219840,CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@@H]1C(=O)O,0,0.11762808,21904 -219881,O=C(Cc1ccsc1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.09739477,22889 -219910,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)no1,0,0.32106486,8360 -219911,CCCCN(C(=O)NCCCCCCNC(=O)N(CCCC)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1,0,0.18402645,17170 -219915,CCc1ccc(OCC(=O)Nc2nnc(C3CCCC3)s2)cc1,0,0.20936158,15179 -219916,O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1,0,0.16676033,18521 -219918,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O,0,0.18688382,16940 -219919,CSc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.17207505,18085 -219930,C/C(=N\NC(=O)c1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.44337907,4263 -219932,CCCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.30036426,9309 -219940,Cc1c(C)c2cc(Cl)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2oc1=O,0,0.15881535,19097 -219958,CC1(C)CC(NC(=O)COc2ccc3ccc(=O)oc3c2)CC(C)(C)N1,0,0.30198961,9235 -219968,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.10508707,22562 -219987,Cc1sc(NC(=O)C2CSC3(C)CCC(=O)N23)nc1-c1ccc(F)cc1,0,0.17407107,17934 -219996,CC(NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1ccc(S(N)(=O)=O)cc1,0,0.2844906,10176 -220000,Cn1nccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2548286,11956 -220026,Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCC2)n1,0,0.38213763,6008 -220032,CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1,0,0.24595603,12559 -220037,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1,0,0.1745194,17907 -220041,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2OC)NC1=O,0,0.47242603,3643 -220062,COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC,0,0.6409238,1267 -220070,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.30272216,9206 -220086,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.25010818,12261 -220092,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccccn3)c12,0,0.27233014,10872 -220098,COc1cccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1,0,0.14833584,19917 -220105,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Cl)cc1,0,0.34681818,7281 -220112,CN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1CCS(=O)(=O)C1,1,0.13405482,20903 -220141,O=C(CCS(=O)(=O)c1ccccc1)NC1CCCC1,0,0.3844944,5926 -220151,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.21954787,14430 -220169,CCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.33706668,7680 -220175,Cc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1C,0,0.12471442,21485 -220181,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(C(=O)O)cc1,0,0.5204977,2770 -220182,Cc1cc(Cl)ccc1OC(C)C(=O)NNC(=O)C1CCCCC1C(=O)O,0,0.095227025,22971 -220188,COc1ccccc1OCC(=O)Nc1nnc(C2CCCC2)s1,0,0.18512435,17086 -220199,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC2CC2)cc1,0,0.14340572,20280 -220207,COc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC,0,0.23104128,13589 -220215,CC(C)(C)c1cc(CCC(=O)NCc2cccnc2)cc(C(C)(C)C)c1O,0,0.33552688,7744 -220268,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.37037554,6380 -220270,Cc1ccc(S(=O)(=O)CC(=O)NCc2ccccc2)cc1,0,0.1951918,16278 -220281,COc1ccc(OC)c(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.15069038,19752 -220293,Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl,0,0.45036864,4092 -220302,C=CCC1CCC/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1,0,0.35642433,6871 -220314,CC(=O)Nc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1,0,0.24843904,12375 -220331,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.07819938,23538 -220335,CCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.23203532,13518 -220336,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CCCCC1,0,0.0825648,23421 -220350,COc1ccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.2992058,9372 -220361,COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1OC(C)=O,0,0.542105,2401 -220395,CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N=c2sccn2C)c1,0,0.20682943,15364 -220402,COc1cc(CCC(=O)NCC2CCCO2)cc(OC)c1OC,0,0.2447595,12634 -220413,COc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1OC,0,0.28420022,10196 -220425,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(C(C)=O)cc3)c(C)nc21,0,0.19527528,16274 -220444,Cn1cnnc1SCC(=O)NC1CCCC1,0,0.085066825,23347 -220456,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl,0,0.3064614,9002 -220473,CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)N(C)Cc1ccccc1,0,0.15697974,19244 -220486,Cc1ccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.27393186,10769 -220487,N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.050534505,23936 -220499,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.12727614,21313 -220501,Cc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.28969923,9855 -220508,CCOc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OCC,0,0.15871346,19106 -220529,Cc1noc(C)c1CN1C(=O)c2ccccc2C1=O,0,0.24272536,12749 -220532,O=C(Cc1ccccc1[N+](=O)[O-])OCN1C(=O)c2ccccc2C1=O,0,0.16859885,18369 -220546,O=C(Cc1ccccc1F)OCN1C(=O)c2ccccc2C1=O,0,0.15075584,19746 -220548,CN(C)c1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.24870887,12358 -220564,COc1ccc(COC(=O)CCc2c[nH]c3ccccc23)cc1F,0,0.47752342,3539 -220579,Cc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)nc1,0,0.29553607,9552 -220580,COc1ccc2oc(C(=O)OCC(=O)Nc3ccccc3)c(C)c2c1,0,0.29794097,9430 -220582,CC1CC(C)CN(C(=O)CCNC(=O)c2ccccc2Cl)C1,0,0.08563394,23330 -220596,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12829722,21252 -220604,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.2764696,10630 -220606,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(c2ccccc2OC)C1,0,0.18370482,17206 -220611,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(C)c2O)cs1,0,0.34519556,7340 -220623,COc1ccc(-c2noc(CNC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1,0,0.059488326,23864 -220625,CCC(C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCn1ccnc1,0,0.35002607,7129 -220649,O=C(c1ccccc1[N+](=O)[O-])N(CCc1ccccc1)Cc1ccccc1,0,0.35815984,6804 -220663,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2)N(C)C)cc1,0,0.3993353,5469 -220666,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.5218891,2745 -220680,CSc1ncccc1C(=O)Nc1cccc(C)n1,0,0.26197028,11517 -220692,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1)C1CCCCC1,0,0.17157584,18122 -220698,COc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.19458303,16319 -220700,O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.3277914,8066 -220702,COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1OC,0,0.53160274,2550 -220721,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccccc1)N(C)C,0,0.24433292,12670 -220723,CC(C)c1ccccc1NC(=S)NCC1(N(C)C)CCCCC1,0,0.35526434,6912 -220731,C/C(=N\NC(=O)c1ccccc1O)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.5730465,2008 -220732,CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.3562486,6879 -220734,COc1ccc(CN2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.25750145,11795 -220742,C=CCN1C(=NC(=O)COc2ccccc2)SC2CS(=O)(=O)CC21,0,0.18008736,17475 -220757,CCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.10179352,22710 -220759,O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1,0,0.053471826,23911 -220762,CCC(C)NC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.05298955,23916 -220797,Cc1c(C)c2ccc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O,0,0.20406221,15591 -220803,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12,0,0.10336404,22643 -220814,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c1oc(=O)c1ccccc12,0,0.29678932,9482 -220825,CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1,0,0.105115406,22559 -220838,CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCc3ccccc3)c2O1,0,0.21788076,14540 -220844,CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.15192372,19651 -220848,CSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccs1,0,0.17559095,17830 -220850,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.14692542,20016 -220854,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NCc4ccccn4)ccc23)cc1,0,0.28707853,10015 -220859,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c(C)cc(=O)oc2c1,0,0.34180018,7495 -220860,Cc1cc(OC(C)C(=O)NCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.18226065,17329 -220875,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1,0,0.10010128,22780 -220887,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.22296308,14198 -220888,COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1,0,0.34413144,7391 -220896,COc1ccccc1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.23056777,13617 -220899,CC(=O)NC(CC(=O)Oc1ccc(C)cc1Br)c1ccccc1,0,0.16931622,18311 -220900,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(Br)c1,0,0.25315064,12067 -220902,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(O)c1,0,0.18069185,17439 -220910,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15500642,19388 -220918,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.40255943,5365 -220919,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCC2CCCO2)cc1,0,0.18186492,17365 -220946,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1,0,0.24045807,12914 -220949,CN1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccccc3Cl)cc2)CC1,1,0.21521065,14747 -220951,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1Cl,0,0.25437522,11990 -220955,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(F)c(F)c1,0,0.12197845,21654 -220965,O=C(COc1ccc(Cl)cc1)NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.2529394,12076 -220972,Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.18355395,17220 -220978,CCCCCC(C)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.3057897,9037 -220979,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1,0,0.13515683,20845 -220987,COc1cc(OC)cc(C(=O)OCCCOC(=O)c2cc(OC)cc(OC)c2)c1,0,0.3702008,6389 -220995,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccccc1,0,0.17615044,17781 -221004,Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)nc1,0,0.52669054,2652 -221008,CSCCC(NC(=O)c1ccccc1Br)C(=O)NC(C)CCc1ccccc1,0,0.11583214,22011 -221016,Cc1ccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.16459666,18672 -221021,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.25428244,12001 -221054,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.06268373,23816 -221064,Cc1c(C)c2ccc(OCC(=O)NCCN3CCOCC3)cc2oc1=O,0,0.20725389,15331 -221065,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3,0,0.14248316,20333 -221103,COc1ccc(CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c(OC)c1OC,0,0.57918626,1934 -221113,Cc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.068783104,23736 -221118,Cn1c(CNC(=O)CCNC(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.08386729,23383 -221139,C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1c(=O)[nH]c2ccccc2c1=O,0,0.3218285,8327 -221142,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(OC)cc1,0,0.24309516,12728 -221149,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3,0,0.14431687,20204 -221150,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccccn1,0,0.24012782,12931 -221171,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.14144264,20401 -221178,O=C(NCc1cccnc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.21732892,14579 -221180,O=C(NCC(=O)N1CCCCCC1)c1ccc(OC(F)F)cc1,0,0.13877867,20588 -221195,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.33331698,7830 -221198,COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(OC)c2OC,0,0.16432397,18696 -221204,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1,0,0.07556205,23596 -221221,COc1ccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1OC,0,0.19049323,16662 -221225,CCOc1ccccc1N1CCN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)CC1,1,0.7438633,524 -221253,COc1cccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1,0,0.34775943,7236 -221256,COc1cccc(CNC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.2136451,14882 -221258,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.11877558,21833 -221261,COc1ccc(CCNC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.2298681,13677 -221265,COc1ccc(CCNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.09606169,22940 -221279,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC,0,0.3805785,6055 -221287,CC(=O)c1cccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.18227045,17328 -221306,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(=O)[nH]c1,0,0.28245404,10297 -221317,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1)C(=O)N1CCCCC1,0,0.082239114,23434 -221356,Cc1cc(C)n2nc(CC(=O)NNC(=O)COc3cccc(C)c3C)nc2n1,0,0.2699413,11025 -221357,Cc1ccc(C(=O)NNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.24517341,12603 -221376,COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1OC,0,0.3421542,7478 -221391,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12,0,0.26530182,11301 -221393,C=CCN1C(=NC(=O)COc2ccc(Cl)cc2)SC2CS(=O)(=O)CC21,0,0.16491468,18654 -221402,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(=O)OCC)CC2)c1C,0,0.22903474,13736 -221421,COc1cccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)c1,0,0.15494001,19399 -221427,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1,0,0.34639668,7299 -221430,O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1,0,0.14454484,20187 -221432,CSCC[C@H](NC(=O)c1ccc(Br)o1)c1nnc2ccccn12,0,0.18467893,17119 -221433,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)c2)cc1,0,0.22182705,14264 -221443,COc1ccc(C)cc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.13257304,20995 -221461,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCC[C@H]1C(=O)O,0,0.12542294,21441 -221478,CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.1338052,20913 -221503,COc1ccc(CNC(=O)[C@H](C)NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.17387152,17940 -221511,COc1ccc(C(=O)NN2CCOCC2)cc1[N+](=O)[O-],0,0.27517757,10699 -221519,O=C(Cc1ccccc1Cl)N1CCOCC1,0,0.14725149,20001 -221549,Cc1ccccc1NC(=O)NC1CCCCCCC1,0,0.18717569,16915 -221556,O=C(NCc1ccccn1)Nc1ccc(F)c(Cl)c1,0,0.23553073,13239 -221561,C/C(=N\NC(=O)C1CC1)c1ccc(C(C)(C)C)cc1,0,0.24663381,12500 -221564,C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1,1,0.77872115,368 -221574,Cc1cc(C)cc(NC(=O)Nn2cnnc2)c1,0,0.22316526,14184 -221596,C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1cc(O)cc(O)c1,0,0.70449585,748 -221612,COc1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)ccc1O,0,0.7605647,448 -221618,CCOc1ccccc1NC(=O)NNS(=O)(=O)c1cc(C)ccc1C,0,0.2715656,10913 -221634,CC(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.15767914,19190 -221654,C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1c[nH]c2ccccc12,0,0.33815148,7636 -221669,Cc1ccc(C(=O)N/N=C\c2cccnc2)s1,0,0.38845167,5804 -221671,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccncc1,0,0.4750364,3590 -221688,CCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.42739987,4650 -221695,CC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.2299115,13675 -221708,O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cc(O)cc(O)c1,0,0.86034024,125 -221728,COc1ccc(/C=N/NC(=O)C2CC2)c(OC)c1OC,0,0.6254893,1416 -221733,CCOc1ccccc1N1CCN(C(=O)NC2CCCCC2)CC1,0,0.21819411,14516 -221780,CCOc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1,0,0.4218544,4781 -221783,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1,0,0.4274834,4648 -221802,COc1ccc(Cl)cc1NC(=S)N1CC(C)OC(C)C1,0,0.108917445,22363 -221846,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)C(C)Oc1ccc(F)cc1F,0,0.123696156,21552 -221848,Cc1cc(C(=O)Nc2ccccc2[N+](=O)[O-])cs1,0,0.42350844,4742 -221869,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1F,0,0.6241355,1435 -221885,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1OC,0,0.45379695,4018 -221912,Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)s1,1,0.8021731,281 -221914,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F,0,0.2608663,11576 -221923,CC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.42603463,4682 -221944,O=C(NCc1ccccn1)Nc1cc(Cl)cc(Cl)c1,0,0.24904303,12335 -221953,S=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.27245635,10864 -221955,COc1ccc(NC(=O)Nc2cnccn2)cc1OC,0,0.29437795,9611 -221969,COc1ccc(C(=O)N/N=C\c2coc3ccc(C)cc3c2=O)cc1,0,0.67170423,981 -221981,COc1ccc(CNC(=O)c2ccc(Br)s2)cc1OC,0,0.30027038,9318 -221985,COC(=O)c1sccc1NC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.3021752,9223 -221990,COc1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.1983628,16030 -221993,COc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.22071002,14348 -221999,CCc1ccc(NC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.1779401,17644 -222018,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccccc2OC)c(OC)c1,0,0.31915435,8436 -222022,O=C(NCc1cccnc1)Nc1ccc(Cl)cc1,0,0.2584974,11724 -222033,Cc1c(NC(=O)Nc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,0,0.17996913,17479 -222036,COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.3566296,6862 -222041,O=C(NCCCN1CCCC1=O)Nc1ccc(Cl)cc1Cl,0,0.19431873,16337 -222042,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.30198613,9236 -222045,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnccn1,0,0.28538755,10103 -222054,CC(NC(=O)Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.20799656,15276 -222071,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.3242497,8215 -222077,CC(C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.19990139,15911 -222083,COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.22361645,14150 -222086,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccccc2F)c(C)c1,0,0.26995525,11023 -222098,Cc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.26112297,11559 -222099,CCC(C)c1ccc(NC(=O)Nc2cnccn2)cc1,1,0.16743046,18477 -222111,CCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.52338815,2713 -222122,S=C(NCc1ccccc1)NCc1cccc(Cl)c1,0,0.52331,2718 -222127,O=C(N/N=C\c1ccccc1F)c1ccc(-c2ccccc2)cc1,0,0.7279065,603 -222129,O=C(N/N=C\c1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1,0,0.7530897,482 -222138,C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.5634592,2107 -222151,CCc1ccccc1NC(=O)NC1CCCCCCC1,0,0.18506093,17094 -222157,COc1ccc(NC(=O)NC2CCCCCCC2)c(OC)c1,0,0.09542999,22964 -222169,CCOc1ccccc1NC(=S)Nn1cnnc1,0,0.3353652,7750 -222183,CC(=O)Nc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.3322295,7877 -222191,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(C)c1,0,0.34954596,7146 -222193,O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.29727027,9456 -222209,S=C(NCc1ccco1)Nc1ccc(Br)cn1,0,0.40307382,5346 -222226,COc1ccc(CCNC(=O)C2CC=CCC2C(=O)O)cc1,0,0.14513615,20141 -222230,S=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.16571568,18591 -222242,CCOc1ccccc1NC(=O)NNS(=O)(=O)c1cc(OC)ccc1OC,0,0.26428315,11377 -222244,CCc1ccccc1NC(=O)c1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.2516395,12155 -222246,CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1,0,0.39751574,5538 -222255,Cc1ccc(C(=O)NNC(=O)C2CC2)cc1Br,0,0.102295406,22688 -222269,CCOc1ccccc1NC(=O)NNC(=O)COc1cccc(C)c1C,0,0.24918199,12321 -222281,CCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.1709876,18180 -222285,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COCC(F)(F)C(F)F)cc1,1,0.35687435,6848 -222290,CCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1O,0,0.28620273,10062 -222310,COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.21701202,14607 -222323,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)ccc1Cl,0,0.1903275,16679 -222324,Cc1nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc1C,0,0.40086237,5407 -222364,CCc1ccc(C(=O)N/N=C(\C)c2cccnc2)s1,0,0.3748111,6250 -222367,COc1ccccc1NC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.35394463,6977 -222374,COCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.25794566,11768 -222396,Cc1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.29630697,9506 -222405,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c(OC)c1,0,0.28771582,9976 -222406,O=C(NNC(=O)c1ccc2ccccc2c1O)NC1CCCCC1,0,0.3523899,7030 -222418,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.62759244,1398 -222436,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.22705793,13887 -222479,COc1ccc(-c2c(C#Cc3ccccc3)c3ccccc3n2C)cc1,0,0.6139902,1521 -222504,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1,0,0.34988835,7135 -222506,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccc(F)cc2)CC1,0,0.1889689,16780 -222511,CC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccc(C)cc21,0,0.85106474,147 -222514,CCc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1,0,0.10671959,22487 -222522,CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.21249221,14966 -222539,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccnc1,0,0.19210285,16522 -222540,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccnc1,0,0.17029688,18229 -222558,COc1cc(C(=O)NCC(=O)N/N=C/c2ccco2)cc(OC)c1OC,0,0.34504083,7350 -222570,CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,1,0.5605991,2144 -222573,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1,0,0.5025876,3087 -222581,CC(C)C[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.35515112,6916 -222591,O=C(CCc1ccccc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.09812076,22859 -222602,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccc2c(c1)OCCO2,0,0.20285791,15691 -222623,Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.20663327,15378 -222629,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.24749659,12428 -222632,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c(C)cc(=O)oc2c1,0,0.21145347,15042 -222644,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1OC,0,0.21259755,14956 -222645,O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl,0,0.6201446,1470 -222649,COc1cccc(OC)c1C(=O)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.24892709,12343 -222655,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.17648347,17760 -222680,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Br)cc1)c1cc2ccccc2o1,0,0.20181918,15763 -222696,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1,0,0.090275,23171 -222715,O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.13592316,20797 -222717,Cc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9767818,1 -222735,CCCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cccc(C)c3nc21,0,0.6245727,1423 -222741,COc1cc2[nH]c(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(OC)c1OC,0,0.6947857,815 -222747,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1,0,0.25882488,11701 -222757,CN(C)c1ccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23126452,13570 -222774,COCCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.09462064,22994 -222778,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1,0,0.28932074,9869 -222782,CSCC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12,0,0.20701721,15350 -222795,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1F,0,0.24288523,12738 -222809,COC(=O)c1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,0,0.41076466,5105 -222813,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.34292597,7437 -222815,Cc1cc(=O)oc2cc(OC(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.20722361,15336 -222834,O=C(NS(=O)(=O)Nc1ccc(Cl)cc1)c1c[nH]c2ccccc12,0,0.47225463,3650 -222854,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c(C)c1,0,0.3831687,5978 -222885,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCCN1CCCC1=O,0,0.2059123,15435 -222895,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)c1,0,0.2447999,12630 -222918,CCOc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1OCC,0,0.29433984,9615 -222919,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1C,0,0.3545816,6935 -222938,COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1O,0,0.574479,1990 -222950,COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(F)cc1F,0,0.19613767,16210 -222972,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1,0,0.10634232,22504 -222973,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccco3)nnn2-c2nonc2N)cc1,0,0.36276814,6632 -222984,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.074588716,23619 -222985,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.3605638,6702 -222986,CCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.18743418,16891 -222989,CC(NC(=O)[C@H](C)NC(=O)N1CCn2c1nc1ccccc12)c1ccccc1,0,0.16883597,18352 -223001,CCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.23444502,13332 -223012,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.20549543,15474 -223023,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccncc1,0,0.06052082,23847 -223026,CC(C)CN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1,0,0.15685847,19249 -223040,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccccc3)CC2)cc1,0,0.08080902,23473 -223084,CC(CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1,0,0.23848633,13039 -223101,COCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.37945804,6092 -223112,O=C(NCc1ccccc1Cl)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.112204604,22211 -223134,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1,0,0.43882358,4375 -223136,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cccc(C)c3C)cc2)no1,0,0.42801344,4638 -223139,COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)cc1OC,0,0.14093676,20446 -223140,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Br)cc1Cl,0,0.5079268,2978 -223144,O=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3CCCCC3CCO)c2)CC1,0,0.12543385,21439 -223145,COc1ccc(NC2CCCN(C(=O)c3cccnc3SC)C2)cc1OC,0,0.23301223,13457 -223146,COCC1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.3307144,7934 -223152,COc1ccc(C(=O)N(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1,0,0.15855128,19117 -223156,C=CCOc1cccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1,0,0.25025904,12254 -223168,COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.27020708,11005 -223173,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2)CC1,0,0.10469632,22589 -223195,O=C(Nc1ccnn1C1CCN(CC(O)CO)CC1)C1CCCC1,0,0.179304,17526 -223226,COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.26755825,11177 -223227,Cc1ccc(OCC(=O)NC2CCCCCC2)cc1C,0,0.13117123,21079 -223255,COc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c(OC)n1,0,0.29600003,9519 -223272,Cc1csc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.17927858,17533 -223284,O=C(NCCc1cccnc1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.083580695,23394 -223293,Cc1ccc(OCc2cc(C(=O)N(C)CCc3ccccc3)no2)cc1C,0,0.4355236,4452 -223302,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3n2)c(OC)c1,0,0.5916913,1774 -223312,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n[nH]1,0,0.20402983,15594 -223321,CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.061117582,23842 -223340,CSc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1,0,0.22755846,13849 -223345,CC(C)C1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.12312548,21597 -223353,Cc1cccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c1C,0,0.13262893,20988 -223360,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.05830626,23874 -223363,Cc1ccc(C(=O)N/N=C\C2CC=CCC2)cc1[N+](=O)[O-],0,0.34082803,7534 -223371,Cc1ccsc1C(=O)NNC(=S)NC1CCCCC1,0,0.23674619,13150 -223386,CN1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1,0,0.24467963,12646 -223387,Cc1nc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cs1,0,0.0955973,22957 -223392,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Br)c1,0,0.40844932,5182 -223394,COc1cc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)ccc1O,0,0.501978,3095 -223401,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.16885583,18351 -223419,Cc1cc(S(=O)(=O)NCc2ccco2)c(C)cc1Cl,0,0.25789696,11772 -223423,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1C,0,0.25115854,12183 -223428,Cc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1,0,0.76207745,438 -223442,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C)c2c1,0,0.5216891,2748 -223457,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)c(Cl)c2)cc1,0,0.2504349,12246 -223480,CCn1c(SCC(=O)NC2CC2)nnc1-c1csc(C)c1,0,0.1422599,20344 -223512,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1,0,0.23767805,13092 -223513,CCc1ccc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)nc1,0,0.269352,11069 -223520,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1,0,0.32067668,8374 -223538,CCc1nnc(NC(=O)CSc2nnc(C3CC3)n2C)s1,0,0.19207697,16523 -223550,O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccccc1,0,0.28192297,10317 -223552,Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)c1,0,0.21404198,14846 -223563,O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2213996,14292 -223576,CCC1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.12704968,21322 -223590,CCOc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1OCC,0,0.35367084,6990 -223591,Cc1ccc(C(=O)NN=C2CCCCCC2)s1,0,0.34755823,7244 -223604,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1OC,0,0.5807755,1911 -223631,CCCCOc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1,0,0.45209137,4058 -223653,CC(C)CNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.269967,11021 -223659,CSc1cccc(NC(=O)NNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.058943998,23868 -223667,O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1,0,0.633498,1338 -223686,CC/C(=N\NC(=O)Cc1ccc(Br)cc1)c1cccs1,0,0.394696,5610 -223687,C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.28349897,10232 -223693,COc1cccc(C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c1OC,0,0.46339294,3825 -223699,CCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.22496001,14040 -223711,COC(=O)c1sccc1NC(=O)Nc1cc(C)cc(C)c1,0,0.33537427,7749 -223721,COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.25165865,12153 -223755,COc1ccc(C(=O)Nc2cnccn2)cc1[N+](=O)[O-],0,0.33248913,7866 -223759,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1csc(C)c1C,0,0.39281264,5661 -223771,COc1cccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1,0,0.49592775,3205 -223784,CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1,0,0.31702137,8524 -223802,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1,0,0.0822398,23433 -223827,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1,0,0.72145176,648 -223830,Cn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21,0,0.7477266,502 -223831,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3cccnc23)cc1,0,0.7855628,341 -223835,CCc1nccn1CCC(=O)N1CCCC(N2CCN(c3ccccc3C)CC2)C1,0,0.14495623,20156 -223837,O=C(COc1ccc2cc(Br)ccc2c1)N1CCCC1,0,0.19447218,16328 -223848,COc1ccccc1CN1CC(C(=O)N(C)Cc2ccncc2C)CCC1=O,0,0.08229126,23431 -223869,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCCC2=O)cc1,0,0.19917408,15962 -223894,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.15848258,19121 -223914,CCc1nc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)no1,0,0.08650187,23300 -223926,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccco1,0,0.186046,17008 -223935,COCc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)o1,0,0.22018562,14394 -223937,CSCC(C)N1CCC(CCC(=O)NC2CC2)CC1,0,0.20632224,15405 -223942,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCO2)c1C,0,0.14430302,20206 -223944,O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccccn1,0,0.40369081,5324 -223946,COc1ccc(N2CCN(C(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.28767282,9981 -223949,CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1,0,0.18171589,17372 -223960,O=C(CCN1CCCO1)NC1CCCc2c1cnn2-c1ccccc1F,0,0.11942624,21794 -223962,O=C(Nc1ccnn1C1CCN(Cc2cccc(O)c2)CC1)C1CCCC1,0,0.12675078,21347 -223964,CC(C)=CC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.18556306,17050 -223997,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.1792365,17537 -224016,O=C(COc1ccc2ccccc2c1Br)N1CCCCC1,0,0.22228615,14239 -224021,COc1ccccc1CCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.22913834,13731 -224042,COc1cccc(CN2CC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CCC2=O)c1,0,0.21579754,14700 -224044,O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,1,0.12737727,21308 -224052,COc1ccc(C(=O)N2CCCC(C(=O)c3ccccc3OC)C2)cc1OC,0,0.21524878,14742 -224055,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc[n+]([O-])c1,0,0.31332487,8673 -224060,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCCn3cccn3)cc2)CC1,0,0.18745594,16889 -224069,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccco2)CC1,0,0.3396965,7575 -224073,CCCN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.2668931,11212 -224087,CCCc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.11898924,21817 -224093,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1nccs1,0,0.10217278,22695 -224100,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17646919,17762 -224108,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.30012232,9327 -224119,COc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.23750678,13106 -224120,CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.2528777,12082 -224138,Cn1cnnc1SCC(=O)NC1CCCCCC1,0,0.08837477,23237 -224141,NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.33971596,7573 -224144,Cc1cccc(C)c1OCc1cc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)no1,0,0.30482668,9087 -224150,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.27981427,10439 -224152,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1,0,0.807301,265 -224155,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.21159087,15027 -224171,Cc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1[N+](=O)[O-],0,0.25983772,11647 -224180,Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1C,0,0.21478939,14778 -224183,Cn1c(SCC(=O)Nc2nncs2)nnc1C1CC1,0,0.14027436,20499 -224192,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.085965365,23325 -224206,Cn1cc(CNC(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)cn1,0,0.2771224,10592 -224249,COc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.28047162,10390 -224283,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ncccc1O,0,0.5205811,2769 -224290,CN1CCCN(C(=O)COc2ccccc2)CC1,0,0.12593867,21405 -224297,COCC(C)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.28003237,10422 -224299,CCOc1ccc2oc(C(=O)N3CCN(c4ccccn4)CC3)c(C)c2c1,0,0.37114483,6360 -224301,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.19310683,16441 -224323,O=C(Nc1ncccc1O)c1ccc2ccccc2c1,0,0.47539094,3584 -224326,O=C(Cc1cccc(C(F)(F)F)c1)NCc1cccnc1,0,0.24135129,12861 -224372,COc1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1OC,0,0.18115535,17406 -224393,O=C(Cc1ccsc1)NCc1ccccc1F,0,0.17120014,18157 -224395,N#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1,0,0.18845785,16824 -224399,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(c4ncccn4)CC1)(C3)C2,0,0.13552372,20821 -224400,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccccc2OC)cc1,0,0.5053076,3044 -224408,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.26475462,11346 -224414,O=C(NC(=S)NC1CCCCC1)c1ccccc1,0,0.3527166,7023 -224428,CN(Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1nonc1N)C1CCCCC1,0,0.5128846,2896 -224442,COc1ccccc1NC(=O)NNC(=O)CCN1CCOCC1,0,0.118276745,21866 -224446,Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)on1,0,0.1767548,17732 -224453,CC(C)c1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.6399319,1274 -224490,Cc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.29342702,9666 -224526,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccccc1Cl,0,0.05964123,23862 -224527,Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,0,0.79938936,288 -224531,CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.10831989,22398 -224534,NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1,0,0.17738847,17697 -224542,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(OC)o3)C2)c(C)c1,0,0.29603994,9517 -224543,O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1,0,0.08244512,23425 -224564,CC(=O)c1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.2675632,11176 -224589,CC(C)(O)C#Cc1ccc(CN2CCCC(CNC(=O)c3ccco3)C2)cc1,0,0.24949083,12300 -224590,CC(=O)C1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1,0,0.17159131,18120 -224624,C/C(=N/NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.45696032,3946 -224647,O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.3003056,9315 -224661,CSc1ccccc1OCc1cc(C(=O)NCCC2=CCCCC2)no1,0,0.2749292,10714 -224668,CC(=O)Nc1cccc(NC(=O)Nc2cccc3ccccc23)c1,0,0.32924113,7997 -224685,O=C(Cc1ccccc1)NNC(=O)c1ccc(Br)o1,0,0.15611337,19305 -224708,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Cl)c2)o1,0,0.28417817,10198 -224709,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1,0,0.3643821,6569 -224710,CCc1[nH]nc(C(=O)N/N=C/c2ccncc2)c1C,0,0.49746707,3175 -224720,CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.23877199,13016 -224721,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C,0,0.3546983,6930 -224722,Cc1ccc(CN2CCC(Oc3cccc(C(=O)NCc4cccnc4)c3)CC2)o1,0,0.27670324,10617 -224731,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)s1,0,0.13293497,20961 -224739,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.18849452,16818 -224754,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.08358265,23393 -224755,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.22919159,13724 -224774,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1,0,0.46556267,3771 -224776,CCOc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=N)oc12,0,0.5746758,1987 -224783,CC(NC(=O)c1cc2cc(Cl)ccc2oc1=N)c1ccccc1,0,0.5444291,2370 -224784,Cc1ccc(C(C)NC(=O)c2cc3cc(Br)ccc3oc2=N)cc1,0,0.65862143,1095 -224785,COc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1,0,0.32987526,7966 -224795,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)C3c3cccs3)oc12,0,0.20342192,15643 -224820,CN(C)C1(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CCCCC1,0,0.16765943,18459 -224826,CCCCc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.14995144,19816 -224860,CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.5437812,2377 -224863,C/C(=N\NC(=O)c1cccc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.5797919,1927 -224872,S=C(NCc1ccccc1)NCc1ccccc1Cl,0,0.44970208,4105 -224886,COc1ccc(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)cc1OC,0,0.15405181,19474 -224890,CC(C)c1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.35848698,6785 -224891,O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.27809808,10529 -224899,Cc1cc(C)cc(NC(=O)N2CCc3ccccc3C2)c1,0,0.32909885,8006 -224903,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CCCC1,0,0.8364738,184 -224922,O=C(Cc1ccc(O)cc1)N/N=C/c1cccs1,0,0.49543685,3220 -224931,Cc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.47905317,3508 -224941,COc1ccccc1C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N(C)C,0,0.24430771,12673 -224968,COc1ccc(Cl)cc1NC(=O)NCc1cccnc1,0,0.29865313,9396 -224972,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1cccnc1,0,0.24152495,12840 -224973,Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.29401064,9632 -224976,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccccc2)n1,0,0.308561,8897 -224978,COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)n1,0,0.65418386,1132 -224982,CC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1,0,0.15418752,19461 -224983,Cc1ccc(/C=C/C(=O)NN2CCN(C)CC2)cc1,0,0.4565213,3958 -224986,N=c1oc2ccc(Cl)cc2cc1C(=O)NC1CCCCCC1,0,0.46281123,3835 -224989,COc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC,0,0.44538325,4208 -225019,Cc1ccc(C(=O)COC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-],0,0.4737641,3619 -225035,CN(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1,0,0.70518243,742 -225036,Cc1ccc2occ(/C=N/NC(=O)c3ccccc3Br)c(=O)c2c1,0,0.6845029,890 -225037,CCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.56933826,2046 -225048,CCc1ccccc1NC(=O)Nc1cnccn1,0,0.21451089,14803 -225063,Cc1c(C(=O)NCCN2CCCC(O)C2)oc2c(F)cccc12,0,0.22288957,14202 -225076,CC1CCN(C(=O)CCNC(=O)c2ccccc2Cl)CC1,0,0.12981287,21158 -225095,Cn1c(=O)c2c(ncn2CC(=O)NC2CCCCC2)n(C)c1=O,0,0.07456056,23621 -225099,CC(=O)Nc1cccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1,0,0.17901845,17555 -225109,CC(OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCC1C,0,0.26360038,11415 -225139,Cc1ccc(SCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.20619775,15413 -225181,Cc1ccc(-c2csc(NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1,0,0.58432287,1875 -225189,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCOCC2)cc1,0,0.41471732,4999 -225204,O=C(O)c1ccccc1/C=N/NC(=O)C1CCCC1,0,0.18791676,16860 -225205,Cc1ccc(NC(=O)N2CCCCCC2)c(C)c1,0,0.17006482,18244 -225223,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc(C)s1,0,0.16780216,18444 -225233,CCn1c(SCC(=O)NC(C)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.08861938,23224 -225241,O=C(CNC(=O)c1ccc(Cl)cc1)OCCCOC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.18447222,17140 -225244,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3)c2)cc1,0,0.15508185,19382 -225248,C=CCSc1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.17774703,17665 -225253,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.15229282,19627 -225270,O=C(NCCc1ccc(F)cc1)c1cc2ccccc2oc1=O,0,0.35429522,6956 -225272,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1,0,0.16100939,18939 -225281,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.30482483,9089 -225308,CC(C)c1ccc(NC(=O)NCc2ccccn2)cc1,0,0.19050637,16659 -225310,Cc1ccc(C(=O)C(C)OC(=O)Cn2c(C)csc2=O)cc1,0,0.2732797,10814 -225331,CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnnn1C,0,0.13603362,20790 -225341,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2,0,0.20947324,15174 -225363,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2,0,0.1673081,18489 -225377,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccs1,0,0.23513019,13269 -225384,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)cc1,0,0.7343746,561 -225390,COc1ccc(OC)c(C(C)NC(=S)NC2CCCCC2)c1,0,0.1444338,20198 -225410,CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.113818385,22126 -225416,CCOC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.13510713,20849 -225423,CC(C)CN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21265878,14950 -225444,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1C,0,0.20700401,15351 -225456,O=C(NCCCSc1ccccc1)c1cc(Br)ccc1O,0,0.35447666,6944 -225466,COc1ccccc1CNC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.22181128,14268 -225471,COc1ccc(NC(=O)CSCC(=O)N=c2sccn2C)cc1,0,0.13375142,20919 -225481,Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2O)c1Cl,0,0.49951744,3140 -225485,COc1ccccc1CCC(=O)Oc1ccccc1C#N,0,0.2921963,9729 -225491,Cc1ccc(C(=O)C(C)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.39553726,5590 -225497,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(F)cc1,0,0.14231609,20340 -225505,CCCCC1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1,0,0.10583646,22532 -225516,CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.30734718,8952 -225517,COc1cccc(NCc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C2CCCCC2)c1,0,0.04900598,23946 -225522,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.19040272,16672 -225523,O=C(NNC(=O)c1cccnc1Cl)c1ccc(F)cc1,0,0.32276863,8284 -225527,O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.5236343,2705 -225537,Cc1ccc(C)c(SCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.31748983,8509 -225541,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1,0,0.20177819,15765 -225543,CCOc1ncccc1C(=O)NNC(=O)c1ccccc1-n1cccc1,0,0.33892807,7604 -225553,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCc1ccco1,0,0.25473288,11971 -225556,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCC1C,0,0.09710078,22900 -225561,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)cc1,0,0.11815986,21869 -225569,CC(OC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCC1C,0,0.10667732,22490 -225580,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)oc(C)c12,0,0.24737965,12439 -225585,Cc1ccc(C2=NN(C(=O)CSc3nccn3C)C(c3ccco3)C2)cc1,1,0.2865251,10045 -225592,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1c[nH]c2ccccc12,0,0.27085868,10963 -225598,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.18009242,17473 -225600,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1,0,0.12191208,21658 -225604,N#CC1(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)CCCCC1,0,0.12364518,21555 -225628,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCC(C(F)(F)F)C1,0,0.09879534,22824 -225676,Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1ccco1,0,0.6032723,1641 -225693,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCN1CCOCC1,0,0.2593577,11676 -225718,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1,0,0.47585952,3567 -225720,O=C(CNC(=O)/C=C/c1ccco1)N=Nc1c(O)[nH]c2ccccc12,0,0.49073285,3313 -225732,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)CC1,0,0.34916836,7164 -225739,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.14642155,20042 -225750,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2N)n[nH]1,0,0.23592936,13203 -225756,COc1ccccc1C1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1cc(C)on1,0,0.33144706,7904 -225760,Cc1cc(OCC(=O)NCc2ccncc2)c2c(C)c(C)c(=O)oc2c1,0,0.2961146,9516 -225765,CCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,0,0.709229,714 -225807,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1N1CCCCC1,0,0.20725027,15332 -225810,CCn1nnc2cc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)ccc21,0,0.40104944,5404 -225820,COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1,0,0.10118117,22730 -225843,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.28896493,9891 -225891,N#CC1(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CCCCC1,0,0.14338024,20282 -225893,COCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18329956,17235 -225898,CC(C)CN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10337056,22642 -225905,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.13509859,20851 -225916,NC(=O)C1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1,0,0.11091646,22263 -225930,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.071333945,23683 -225955,Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C,1,0.30543405,9061 -225961,CCN(CC)CCNC(=O)c1ccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.2538375,12030 -225965,CSc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.27507958,10706 -225986,CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)c1,0,0.14077194,20454 -226015,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1cccc(C(F)(F)F)c1,0,0.05524379,23896 -226024,O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1C(=O)O,0,0.26816803,11140 -226025,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.26774374,11164 -226036,O=C1CN(C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.17511572,17867 -226049,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1OC,0,0.59252745,1768 -226064,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.2407543,12895 -226068,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1-c1ccc2c(c1)OCO2,0,0.45218456,4056 -226079,N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.14003891,20513 -226083,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C)=C\c1ccccc1,0,0.639414,1279 -226088,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CSc2ccccc2)cs1,0,0.19448237,16327 -226093,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.16747335,18473 -226097,CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.16033472,18985 -226120,CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)c(O)c1,1,0.86939156,115 -226134,COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1,0,0.13271804,20983 -226161,CCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.36952728,6407 -226175,CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1,0,0.07947845,23508 -226201,Cc1cnc(C(=O)OCC(=O)N=c2sccn2Cc2ccccc2Cl)cn1,0,0.15391205,19486 -226233,COc1ccc(OC)c(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,0,0.82004696,232 -226257,COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1OC,0,0.30239457,9219 -226263,COc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1,0,0.31277773,8701 -226265,Cc1c(OCC(=O)N2CCC(C(=O)NCCCC(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.10392518,22619 -226276,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)nc12,0,0.3747111,6254 -226284,N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.35433367,6951 -226288,Cc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c(C)c1,0,0.28861135,9915 -226289,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.26324284,11432 -226308,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.14932086,19851 -226311,CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1Br,0,0.20172407,15771 -226312,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.22144389,14286 -226318,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncc2ccccc12,0,0.2990465,9380 -226322,COc1ccc(CN2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.16891304,18348 -226326,CCc1ccc2c(c1)C(=O)C(=O)N2CCS(=O)(=O)c1ccccc1,0,0.71756834,666 -226328,CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCS(=O)(=O)C1,0,0.2966707,9486 -226331,COc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sc3c(c21)COC(C)(C)C3,0,0.2092364,15183 -226355,Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2oc1=O,0,0.13792667,20652 -226383,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12,0,0.33700445,7681 -226386,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.17665637,17743 -226397,Cc1cc(Cl)ccc1OCCCC(=O)NCCc1nnc2ccccn12,0,0.1642612,18704 -226398,Cc1ccsc1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.21247981,14969 -226405,C[C@@H](C(=O)NCc1c(F)cccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.34813112,7212 -226408,N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1,1,0.97480124,4 -226423,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.17551306,17838 -226430,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1C(=O)O,0,0.08200644,23439 -226435,COc1ccc(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.108719334,22381 -226462,COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1,0,0.32846278,8036 -226465,Cc1c(CCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.17212486,18079 -226483,O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1C=CS(=O)(=O)C1,0,0.3367293,7692 -226484,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NC3CCCCC3)CC2=O)cc1,0,0.083219066,23401 -226487,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.34690097,7277 -226497,O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.22625327,13945 -226542,Cc1cc(C)n(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.18280481,17284 -226547,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(F)cc2)C(=O)[C@]31C,0,0.3201248,8390 -226558,Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)NC(C)(C)C,0,0.15551394,19349 -226561,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.06624589,23778 -226568,COc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.18596877,17022 -226572,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.16794354,18428 -226591,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1,0,0.11534764,22049 -226593,COc1ccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.23039165,13632 -226594,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCC2(CC1)OCCO2,0,0.27039847,10990 -226601,Cc1c(C)c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2oc1=O,0,0.16762137,18463 -226607,O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1,0,0.13288376,20965 -226609,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.1803971,17457 -226610,CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.2696097,11051 -226611,O=C(Nc1cccc(F)c1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.17211382,18081 -226615,Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc2c1,0,0.3006712,9297 -226621,Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccs1,0,0.15758848,19198 -226627,Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.28202456,10313 -226643,COc1cccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)c1,0,0.3938426,5634 -226647,CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1,0,0.5102418,2943 -226659,COc1ccc(CCNC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1OC,0,0.3307849,7931 -226667,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.10397637,22618 -226672,O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.2715468,10917 -226683,COc1ccc(/C=C\C(=O)NCC(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1,0,0.3273567,8086 -226712,O=S(=O)(NNC(=S)NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.20395492,15603 -226718,CCn1nc(CC(C)C)cc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.17501251,17880 -226719,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1,0,0.3382235,7633 -226721,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3nccs3)no2)c1,0,0.40369222,5323 -226723,COc1cccc(OC)c1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.14033748,20494 -226728,CN(C(=O)c1ccnn1C)C1CCCN(Cc2ccccc2F)C1,0,0.15455295,19430 -226777,O=C(CSc1ncccn1)NCC1CCCO1,0,0.15375023,19506 -226784,Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.13164832,21048 -226788,CCOC(=O)C1CN(S(=O)(=O)c2cccs2)c2ccc(CC(=O)OC)cc2O1,0,0.33675444,7690 -226809,Cc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.52906585,2604 -226833,CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.34127715,7514 -226857,Cc1cc(NC(=O)c2ccno2)no1,0,0.21640301,14648 -226869,COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc1nc(C)nc(C)n1,0,0.486277,3388 -226872,O=C1NCCN1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.21373872,14878 -226881,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(F)c(Cl)c1,0,0.29698202,9470 -226882,CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c1c(F)cccc1F,0,0.30796957,8927 -226892,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.40117034,5398 -226913,COc1cccc(OC)c1C(=O)NC(=O)Oc1c(F)cccc1F,0,0.3073348,8954 -226934,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1cccnc1,0,0.3244637,8209 -226949,Cn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.16327043,18778 -226952,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.557331,2178 -226956,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccco2)c1CSc1ccccc1,0,0.3102879,8817 -226968,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(F)cc1,0,0.085967235,23324 -226981,N#CCS(=O)(=O)c1ccccc1,0,0.41536823,4979 -226991,O=C(c1ccccc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.24849027,12373 -227022,COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.21312404,14913 -227023,O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Br)cc2)o1,0,0.1831897,17246 -227034,COc1ccc(NC(=O)CS(=O)c2ccccc2Cl)cc1,0,0.35663515,6861 -227056,Cc1ccc(C(=O)NCCONC(=O)c2ccc(C)cc2)cc1,0,0.18303116,17261 -227061,O=C(CN1CCS(=O)(=O)CC1)N/N=C/c1cccc(C(F)(F)F)c1,0,0.1792815,17531 -227063,CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3nc(C)cc(C)c3C#N)CC2)cc1,0,0.36039186,6711 -227073,O=C(NCc1ccc(F)cc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.18222043,17332 -227081,Cc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.29221058,9727 -227098,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.25861675,11711 -227112,Cn1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)n1,0,0.27708784,10595 -227128,COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCC2)N1C(=O)OC,0,0.12694348,21331 -227132,CC[C@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.2684322,11124 -227133,CC[C@@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.25363886,12043 -227159,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,0,0.23971096,12953 -227188,CCC(CC)CN1CCN=C1N(C)C,0,0.19276133,16472 -227195,CC(C)n1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15303805,19567 -227208,COc1cc(C(=O)N2CCN(C(=O)C(Cc3cc(C)ccc3C)NC(C)=O)CC2)cc(OC)c1OC,0,0.116513416,21966 -227234,Cc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1,0,0.13687016,20727 -227235,CCOc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2,0,0.13175876,21044 -227247,O=C(c1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.24466221,12647 -227284,COC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1OC,0,0.17431648,17923 -227295,CO/N=C/C(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1,0,0.4329901,4512 -227299,O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1,0,0.38573244,5884 -227307,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.31930798,8426 -227311,Cc1oncc1C(=O)Nc1cccc(C#N)c1,0,0.17560638,17829 -227315,O=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12,0,0.40634245,5243 -227316,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,0,0.42845398,4631 -227321,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.36481652,6556 -227324,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1C,0,0.17902714,17553 -227327,COc1ccccc1C(=O)NC(=O)CSc1nnc(C)s1,0,0.13743426,20687 -227334,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.27549702,10678 -227346,CCCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.113792025,22128 -227358,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.094363764,23004 -227383,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1,0,0.23356374,13412 -227384,COC(=O)c1cccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccccc2)c1,0,0.1259181,21410 -227403,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,0,0.51068944,2931 -227431,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1,0,0.10070729,22755 -227456,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,0,0.5309818,2563 -227465,Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12,1,0.65573704,1112 -227488,COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)ccc1N1CCOCC1,0,0.26926392,11076 -227511,O=C1CCC(C(=O)O)N1,0,0.18168303,17373 -227513,O=S(=O)(NCC(O)c1ccccc1)c1cc(Cl)sc1Cl,0,0.33152762,7900 -227514,O=c1cccc2n1CC1CNCC2C1,0,0.1891644,16766 -227515,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2cccc(OC)c2)c1,0,0.47449723,3601 -227523,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,0,0.15954362,19043 -227532,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C,0,0.24660325,12504 -227535,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0,0.3898581,5765 -227540,NC/C=C/C(=O)O,0,0.27564228,10673 -227557,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0,0.2467424,12491 -227560,O=C(O)/C=C/C(=O)O,0,0.3637326,6586 -227562,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC,1,0.16079,18953 -227577,CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,0,0.39121723,5722 -227594,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.39278454,5663 -227681,Cc1cnc(C(=O)O)cn1,0,0.09760783,22879 -227761,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,0,0.31110868,8770 -227805,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0,0.6245133,1424 -227824,C[Se]CC[C@H](N)C(=O)O,0,0.21320602,14906 -227832,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,0,0.2912349,9779 -227835,CC(C)c1ncc([N+](=O)[O-])n1C,0,0.41440278,5004 -227846,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,0,0.16338335,18771 -227852,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0,0.5663841,2077 -227894,CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1,0,0.33472443,7772 -227906,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1,0,0.112453476,22200 -227925,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.11087971,22265 -227946,COc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC,0,0.20383598,15611 -227965,COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.10703885,22469 -227978,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC(C)OC(C)C1,0,0.4021766,5375 -227979,Cc1[nH]c2ccccc2c1C(=O)C(=O)N(C)C1CCCCC1,0,0.41253334,5051 -227997,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)cc1,0,0.2606257,11594 -227998,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)o1,0,0.15002003,19812 -228000,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1,0,0.18582554,17033 -228004,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12,0,0.19096452,16618 -228006,COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1,0,0.23479234,13297 -228009,CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.109977946,22311 -228013,CN(C(=O)COc1ccc(Oc2ccccc2)cc1)C1CCS(=O)(=O)C1,0,0.086251356,23311 -228025,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.2912055,9780 -228026,CCN1CCN(C(CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)CC1,0,0.13011807,21143 -228039,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.21798186,14533 -228047,O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.20962971,15165 -228057,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCOc3ccccc3)cc2)n1,0,0.22368641,14145 -228059,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)c(C)c1,0,0.21018194,15126 -228060,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2)CC1,0,0.13583843,20803 -228061,O=S(=O)(c1ccccc1)N1N=C(c2ccc(O)cc2)CC1c1ccco1,0,0.475749,3571 -228062,CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.33571196,7739 -228068,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1cc([N+](=O)[O-])ccc1O,0,0.60766757,1594 -228069,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(F)cc2)cc1,0,0.2092171,15184 -228072,CC(=O)c1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.22994715,13672 -228075,Cc1nc2ccc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)cc2s1,0,0.28294715,10266 -228078,COc1ccc(N2CCN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.3523986,7029 -228079,COc1cccc2sc(=NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n(C)c12,0,0.49735564,3176 -228080,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cccs2)o1,1,0.40424308,5299 -228085,CC(=O)Nc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.3587834,6770 -228086,CCn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2cccc(OC)c21,0,0.5377874,2466 -228101,Cc1cccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1,0,0.32922602,7999 -228115,COc1ccc(N2CCN(C(CNC(=O)C(=O)NC3CC3)c3ccco3)CC2)cc1,0,0.13597819,20793 -228122,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)cc1,0,0.1362194,20779 -228138,CSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1,0,0.22075136,14345 -228142,COCCn1c(SCC(=O)N(C)c2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.14369167,20255 -228152,COC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.09689892,22908 -228163,COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.1756183,17826 -228168,CN(C1CCCCC1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.2895255,9863 -228176,O=C1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)cc3c2N1CC3,0,0.1970029,16148 -228178,Cc1cc(F)ccc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.36354718,6594 -228181,CCN(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.29118434,9782 -228191,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.3475572,7245 -228208,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.28525713,10113 -228210,CCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.18392459,17181 -228217,Cc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1C,0,0.20583054,15440 -228232,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc([N+](=O)[O-])cc1,0,0.15178876,19658 -228238,Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.25249523,12103 -228245,CN(C(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1,0,0.3060001,9024 -228260,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1F,0,0.26128405,11552 -228263,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.16712326,18507 -228264,COc1cccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)c1,0,0.13308911,20953 -228268,COc1ccc(-c2ccc3nnc(SCC(=O)N4CCCC4)n3n2)cc1,0,0.1403148,20496 -228278,Cc1ccn2c(=O)c(NC(=O)c3ccc(Br)o3)c(C)nc2c1,0,0.3085449,8898 -228304,Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1,0,0.22559269,13997 -228312,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nn2)CC1,0,0.33488277,7768 -228315,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C(=O)N2CCN(C)CC2)cc1,0,0.17979798,17490 -228320,COc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c1,0,0.25974616,11652 -228327,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1,0,0.28111446,10353 -228338,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1Cl,0,0.24202132,12805 -228351,Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(c1=O)SCC2,0,0.13757595,20675 -228353,COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1,0,0.13559797,20817 -228362,CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1,0,0.18033619,17460 -228377,Cc1cccn2c(=O)c(C(=O)NC3CCCCC3C)c(O)nc12,0,0.43906918,4372 -228384,CCCn1ccc2c(OCC(=O)Nc3ccc(NC(C)=O)cc3)cccc2c1=O,0,0.30395553,9135 -228385,CCOCCn1ccc2c(OCC(=O)Nc3ccccc3OC)cccc2c1=O,0,0.30382732,9144 -228394,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1F,0,0.30484968,9082 -228401,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.24448338,12653 -228407,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c1,0,0.23567446,13228 -228408,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.333689,7812 -228410,COC(=O)c1c(NC(=O)C2=COCCO2)sc(C)c1C,0,0.41611105,4961 -228421,COc1cccc(CNC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c1,0,0.36537066,6538 -228444,COc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.28431782,10189 -228448,COc1cccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1,0,0.09944378,22801 -228449,CC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.27124786,10938 -228502,COc1cc(-c2nnc(NC(=O)c3ccco3)o2)cc(OC)c1OC,0,0.4693374,3705 -228508,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)nc1C,0,0.26775947,11162 -228512,COc1cccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.20386358,15609 -228520,CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1,1,0.30207038,9230 -228522,CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.21246213,14972 -228525,CNC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2,0,0.22282654,14206 -228529,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C)c2)cc1,0,0.26938465,11068 -228541,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1,0,0.3816575,6021 -228568,Cc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C,0,0.5564134,2192 -228572,Cc1nc2c(C)cccn2c(=O)c1NC(=O)COc1ccccc1,0,0.29924273,9370 -228613,COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.1961276,16213 -228621,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1,0,0.21652219,14638 -228628,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1,0,0.14369458,20254 -228632,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1,0,0.26794663,11152 -228638,O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCOCC1,0,0.17359078,17961 -228649,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NCC1CCCO1,0,0.13422047,20896 -228671,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c(OC)c1,0,0.14509355,20143 -228677,CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.3480219,7220 -228692,CCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21,0,0.57563305,1972 -228698,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2n1,0,0.17851709,17595 -228703,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2n1,0,0.20322338,15662 -228707,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.29135227,9773 -228724,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1cccnc1,0,0.23397416,13376 -228758,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.26911426,11086 -228764,O=C(NCc1ccccn1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.17906602,17550 -228784,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.16171543,18895 -228786,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,0,0.24232872,12779 -228837,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1,1,0.4495131,4109 -228839,O=C(NCCc1ccco1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,1,0.47679386,3551 -228840,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.28518313,10120 -228859,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CC1,0,0.06890735,23733 -228869,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(C)c(Cl)c3)nn2)s1,0,0.2664394,11245 -228893,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1cccc2ccccc12,0,0.1957274,16239 -228912,Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.16750982,18472 -228913,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c(OC)c1,0,0.1019089,22703 -228914,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1,0,0.088499606,23229 -228916,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1C,0,0.12081747,21727 -228917,CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1,0,0.09890712,22819 -228924,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,0,0.20294665,15680 -228930,O=C(C1COc2ccccc2O1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.37491757,6249 -228946,COc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.20962217,15166 -228949,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(Cl)c3)nn2)s1,0,0.25320673,12064 -228981,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NCc1ccccc1,0,0.20575415,15450 -228998,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)s2)cc1,0,0.101968236,22702 -229006,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,0,0.1348244,20864 -229008,CCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.21788864,14539 -229012,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1,0,0.13192,21031 -229014,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cccc(F)c2)cc1,0,0.41979143,4848 -229017,COc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.58335954,1886 -229070,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.11275719,22186 -229084,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(Cl)cc2)cc1OC,0,0.24667878,12494 -229089,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)c(C)c1,0,0.22077002,14344 -229090,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.23098893,13590 -229100,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.16010678,19000 -229106,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(F)c(F)c1,0,0.11810802,21873 -229199,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.13889803,20580 -229207,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.19337761,16415 -229212,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.27715945,10590 -229214,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1C,0,0.18925446,16759 -229215,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.19331628,16422 -229227,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F,0,0.14584206,20081 -229236,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(F)c1,0,0.19334927,16418 -229244,COc1cccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)c1,0,0.20470405,15540 -229263,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.251408,12167 -229282,COc1ccc(CCNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,0,0.44370976,4252 -229299,COc1ccc(S(=O)(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1OC,0,0.14258052,20329 -229308,O=C(CSc1nc(=O)n2ccccc2n1)Nc1cccc2ccccc12,0,0.332258,7873 -229317,COc1cccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)c1,0,0.19472714,16311 -229330,COc1ccc(CCNC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC,0,0.15337104,19540 -229331,Cc1ccc(C(=O)NCCc2nnc3ccc(NCCCN4CCOCC4)nn23)cc1,0,0.20494534,15517 -229337,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(C)on2)c2ccccc21,0,0.191126,16610 -229357,COc1cccc(N2CC(C(=O)Nc3c(C(N)=O)oc4ccccc34)CC2=O)c1,0,0.25851893,11719 -229364,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2,0,0.1362066,20781 -229383,COc1ccc(CCNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.22508599,14029 -229389,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc(OC)cc2)cc1,0,0.31123155,8763 -229393,Cc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1,0,0.24097262,12888 -229403,CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.58565557,1859 -229414,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1C,0,0.21876912,14484 -229419,COc1cccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)c1,0,0.32188007,8324 -229436,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.23979403,12947 -229438,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(F)cc1,0,0.18400723,17173 -229458,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCC2,0,0.23897769,12999 -229461,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.2266117,13921 -229467,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(C)c1,0,0.36045906,6708 -229475,CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.23172735,13541 -229477,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc1=O)CCC2,0,0.47953448,3502 -229478,CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)cc1,0,0.25321725,12063 -229480,CNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)s1,0,0.109074384,22356 -229481,O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)NCC1CCCO1,0,0.16964446,18282 -229494,COc1cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc(OC)c1OC,0,0.27380508,10778 -229499,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)cc1,0,0.27335358,10811 -229501,COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.273533,10796 -229532,Cc1cc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)no1,0,0.26675674,11228 -229545,CC(C)CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.108668864,22386 -229557,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1C,0,0.24749163,12429 -229568,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(O)CC1,0,0.117737256,21895 -229571,CCOc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12,0,0.18932797,16755 -229575,Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,1,0.5368035,2479 -229577,CCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CC(C)OC(C)C3)n12,0,0.10529215,22552 -229590,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(Cl)cc2)c1,0,0.3659793,6513 -229593,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)c(C)c1,0,0.23648515,13168 -229596,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCC2,0,0.2610172,11570 -229597,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2,0,0.21424642,14825 -229601,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1,0,0.183308,17234 -229602,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.27860892,10498 -229609,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.21730198,14581 -229611,COc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1OC,0,0.1886424,16802 -229613,CC(=O)N1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.06506017,23793 -229616,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)cc1,0,0.2059932,15428 -229624,Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1,0,0.192749,16474 -229628,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.2339371,13382 -229632,COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.096946836,22906 -229640,Cc1cccn2c(=O)nc(SCC(=O)c3ccccc3)nc12,0,0.3471811,7259 -229644,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCS(=O)(=O)C1,0,0.0912961,23118 -229662,NC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.10066178,22756 -229667,CCn1c(=NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21,0,0.54296994,2388 -229669,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CCCCC2)CC1,0,0.17964274,17500 -229696,O=C(NCCS(=O)(=O)NCC1CCCO1)c1ccccc1,0,0.15912196,19069 -229705,CCOc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O,0,0.1975702,16097 -229710,CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1,0,0.2626811,11471 -229714,CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,1,0.3065807,8993 -229715,CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.38422143,5935 -229717,Cc1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1,0,0.13876861,20590 -229733,CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.1233077,21585 -229736,COc1ccc(Cn2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.2241471,14105 -229748,CNC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCC(C)C2,0,0.13712345,20707 -229752,COC(=O)c1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.49774903,3170 -229759,CN(C(=O)COc1ccc(Cl)cc1Cl)C1(C)CCS(=O)(=O)C1,0,0.21158431,15028 -229787,CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19845054,16020 -229821,COc1ccc(C(=O)NCCS(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.25029394,12252 -229862,CCOC(=O)c1csc(NC(=O)c2ccc3c(c2)OCCO3)n1,0,0.30369887,9152 -229863,CC1(C)Cc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C(C)(C)N1,1,0.5626332,2119 -229898,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)C(=O)c1c[nH]c2ccccc12,0,0.20133248,15800 -229916,CC(=O)Nc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.28897846,9889 -229946,Cc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCN(C)CC2)cc1,0,0.20674188,15372 -229983,Cc1cccn2c(=O)nc(SCC(=O)N3CCOCC3)nc12,0,0.14571388,20092 -229995,CC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.26555392,11287 -230005,COc1ccc(N2CCN(C(CNC(=O)COc3ccccc3)c3ccco3)CC2)cc1,0,0.29157493,9758 -230009,COc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1OC,0,0.15201825,19645 -230017,COc1cccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)c1,0,0.13592675,20796 -230030,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1nccs1,0,0.14416234,20219 -230066,O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.44788456,4152 -230082,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,0,0.4416073,4320 -230098,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.21423124,14827 -230110,CC1([N+](=O)[O-])CN(Cc2ccccc2)CN(Cc2ccccc2)C1,0,0.35890594,6765 -230115,O=C([O-])c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(Cl)cc1,0,0.5516753,2265 -230120,CN(C)Cc1c(C(=O)Nc2ccccc2)[nH]c2ccccc12,0,0.45226365,4054 -230121,CCOC(=O)C(CN1CCCC1)c1ccccc1,0,0.28134903,10344 -230139,CCn1cnc2c([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)ccc21,0,0.44496527,4221 -230142,O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1,0,0.27865335,10495 -230168,OC1(c2nc3ccccc3[nH]2)CCCCC1,0,0.15635145,19286 -230170,O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.33193946,7885 -230173,O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])o1,1,0.9674114,5 -230185,C=CCC(C(=O)NCc1ccccc1)N1CCOCC1,0,0.17108479,18171 -230195,O=C(Cc1ccccn1)c1ccc(Cl)cc1,0,0.24207021,12799 -230209,O=C(NOCc1ccccc1)c1ccccc1,0,0.24732718,12446 -230214,O=C(c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.37035218,6382 -230218,CC(Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1,0,0.4594847,3898 -230220,CCn1c(C)cs/c1=N\S(=O)(=O)c1ccccc1,0,0.3427438,7450 -230233,COc1ccc(COC(=O)NC(C(=O)O)c2ccccc2)cc1,0,0.14884219,19884 -230248,COc1cc(C(C)=O)ccc1O,0,0.34884635,7178 -230253,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(Br)o1,0,0.20247437,15713 -230258,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.35760835,6823 -230266,O=C(NCc1ccccn1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.2671114,11200 -230270,CC1C(=O)N2CCCc3cc(NC(=O)C4CCCCC4)cc1c32,0,0.24954106,12296 -230271,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1C,0,0.3392338,7588 -230302,O=C(COc1ccccc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.23109968,13586 -230304,CC1C(=O)N2CCCc3cc(NC(=O)COc4ccccc4)cc1c32,0,0.2387932,13012 -230312,Cc1ccc(C)c(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1,0,0.23128809,13569 -230364,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc2c(c1)OCO2,0,0.20236214,15725 -230365,Cc1ccc2nc(SCC(=O)Nc3cccc(F)c3)nc(=O)n2c1,0,0.27140856,10925 -230374,CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.30064476,9299 -230385,CCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.09932566,22807 -230386,CCCCN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.11239046,22205 -230399,CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C(C)C)C2,0,0.35961893,6739 -230400,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1,1,0.12231444,21630 -230402,Cc1cc(C)c2sc(NC(=O)C3=COCCO3)nc2c1,0,0.5753343,1978 -230405,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl,0,0.51135814,2920 -230407,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1,0,0.24593356,12560 -230416,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc(F)cc1,0,0.23673232,13153 -230421,O=C(Nc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.17053233,18213 -230423,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)n1,0,0.2661647,11258 -230432,O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1cccc(F)c1,0,0.23047216,13627 -230435,CCOc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccccc3)n(CC)c12,0,0.542728,2393 -230443,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1,0,0.3175156,8505 -230448,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1OC,0,0.3027992,9202 -230450,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.3659649,6514 -230457,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1,0,0.3125956,8708 -230486,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.22193733,14256 -230487,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14258718,20328 -230488,O=C(NCc1ccncc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.09301286,23061 -230534,CCOc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.1254259,21440 -230539,COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12,0,0.53128666,2559 -230542,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1,0,0.11497279,22073 -230544,Nn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc(Cc2ccccc2)c1=O,0,0.22083013,14335 -230568,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccco1,0,0.12462742,21489 -230572,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1Cl,0,0.10792309,22417 -230574,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.27916285,10472 -230575,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.21455052,14799 -230577,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,0,0.34295014,7434 -230600,O=C(NCc1ccccc1Cl)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.5692741,2047 -230605,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC,0,0.17637339,17768 -230628,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)COc2ccc(Cl)cc2)o1,0,0.25673023,11837 -230643,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCCC2,0,0.31302133,8687 -230651,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl,0,0.31210285,8732 -230652,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1,0,0.19364695,16397 -230658,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1cccc(F)c1,0,0.2025333,15711 -230681,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.16554737,18599 -230704,COc1ccccc1NC(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,0,0.32749724,8077 -230710,O=C1CC2(CCN(C(=O)c3cccc(Br)c3)CC2)Oc2ccccc21,0,0.3296864,7975 -230717,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4Cl)CC3)cnc2s1,0,0.41922474,4869 -230737,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1,0,0.14115505,20432 -230748,Cc1ccc(NC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)c(C)c1,0,0.2674511,11181 -230755,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)no1,0,0.24546513,12586 -230761,CCOCCn1ccc2c(OCC(=O)NCc3ccccc3)cccc2c1=O,0,0.4035398,5334 -230774,O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)C1=COCCO1,0,0.40580085,5259 -230799,COc1ccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)cc1,0,0.2742298,10756 -230808,CCOc1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.24950127,12298 -230847,Cc1ncn(-c2ccccc2)c1-c1ccccc1,0,0.42917237,4609 -230864,O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NC1CCCC1,0,0.17856714,17590 -230876,Cc1c(C)n2c(SCC(=O)Nc3cccc4ccccc34)nnc2[nH]c1=O,1,0.2491878,12320 -230886,COc1ccc(NC(=Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1,0,0.33083367,7928 -230901,C=C(c1ccccc1)c1ccccc1N,0,0.39469093,5611 -230904,Cc1cccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc12,0,0.3441685,7390 -230912,COc1ccc(C(=O)NOCc2ccccc2)cc1,0,0.23333158,13430 -230916,OC(c1ccccc1)c1ccncc1,0,0.32245415,8305 -230921,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CCCC2)CC1,0,0.17964274,17501 -230927,COc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.45550627,3984 -230944,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCCC2,0,0.2199435,14409 -230948,Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1,0,0.22298858,14195 -230953,CCN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.15663357,19267 -230957,COc1ccc(C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1OC,0,0.13551347,20822 -230982,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.44240007,4290 -230991,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C)cc1,0,0.26403952,11390 -230994,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1,0,0.19251078,16494 -230997,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)cc1F,0,0.09184807,23102 -231005,CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1,0,0.5468734,2339 -231026,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)cc1,0,0.34792593,7225 -231028,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c1,0,0.26705214,11203 -231032,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(F)c2)cc1,0,0.300502,9305 -231059,COc1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCCCCC4)c4ccccc34)CC2)cc1,0,0.23018794,13652 -231072,CCSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.32610416,8131 -231078,Cc1ccc(C)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c1,0,0.16034435,18981 -231091,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)no1,0,0.19491118,16299 -231097,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.26224884,11494 -231122,COc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.16439559,18689 -231133,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccncc2)c1,0,0.45981514,3890 -231155,CC1CCN(C(=O)CSc2nc(=O)n3cc(Cl)ccc3n2)CC1,0,0.1806053,17444 -231158,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.45674768,3950 -231176,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C(C)C)s2)c(C)c1,0,0.12840831,21242 -231180,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1Cl,0,0.262735,11465 -231187,Cc1nc2ccc(NC(=O)CS(=O)(=O)c3ccccc3)cc2s1,0,0.28548682,10099 -231194,Cc1cccn2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc12,0,0.21904925,14462 -231215,CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1,0,0.15218614,19636 -231227,CCCNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.14680764,20022 -231232,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NCC1CCCO1,0,0.17909993,17546 -231233,Cc1cc(C)cc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.38636506,5873 -231238,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2F)cc1,0,0.40400434,5306 -231241,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CC2CCCCC2)CC1,0,0.18460375,17124 -231242,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccccc1F,0,0.1864974,16972 -231252,CSc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2S1(=O)=O,0,0.32490513,8187 -231269,Cc1cc(C)cc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1,0,0.6461128,1210 -231271,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3F)cc3c2N1CCC3,0,0.24849589,12372 -231273,COCCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.69148505,834 -231278,CCOC(=O)c1c[nH]c(=S)n(-c2ccccc2)c1=O,0,0.24137595,12860 -231279,C[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1,0,0.19690579,16152 -231290,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n12,0,0.15242895,19617 -231291,Cc1c(C)n2c(SCC(=O)NC3CCCCC3)nnc2[nH]c1=O,0,0.08206175,23438 -231292,N#Cc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.6170915,1495 -231297,O=C(COc1ccccc1)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.23032096,13635 -231316,COc1cccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)c1,0,0.5528204,2243 -231321,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc(F)c2)CC1,0,0.22377254,14137 -231339,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.11757154,21908 -231354,COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)C3)cc1,0,0.26162305,11535 -231357,O=C(NCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.0769125,23569 -231369,CCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O,0,0.35666826,6856 -231393,CCCCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07067024,23698 -231395,O=C1CC2(CCN(C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)CC2)Oc2ccccc21,0,0.34283835,7444 -231418,CN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.14870274,19894 -231419,Cc1cccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)nc12,0,0.43708178,4417 -231422,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.17076395,18197 -231428,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.16799434,18422 -231431,COc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3n2)cc1,0,0.22856091,13765 -231458,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.28117725,10350 -231464,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1,0,0.20526865,15489 -231469,O=S(=O)(c1ccccc1)N1CCN=C1SCc1c(F)cccc1Cl,0,0.2657503,11277 -231492,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.30550313,9058 -231494,Cc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.28413928,10200 -231496,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.17696732,17721 -231503,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCOCC1,0,0.13177992,21042 -231509,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)c(OC)c1,0,0.070040405,23714 -231512,O=C(Nc1nnc(SCCN2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.089857966,23188 -231517,CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1,0,0.33825687,7631 -231525,COc1ccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)cc1OC,0,0.16469276,18665 -231539,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCCC2,0,0.2610172,11571 -231588,O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.105384275,22550 -231592,C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.35375834,6986 -231620,CC1CN(C(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)CC(C)O1,0,0.107353866,22452 -231627,Cc1ccc(O)c(Cn2nnc3ccccc32)c1,0,0.2183895,14506 -231646,COC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.26555392,11288 -231658,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)C1,0,0.14295073,20306 -231667,CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.10888479,22368 -231671,NC(=O)c1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1,0,0.260967,11573 -231685,COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1,0,0.27832308,10518 -231686,CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1,0,0.2593477,11677 -231704,Cc1cc(O)c2c(c1)C(=O)C13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)C312,0,0.75962085,453 -231707,CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C,0,0.09928288,22808 -231713,C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO,0,0.4561101,3970 -231723,CC[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N21,0,0.3866164,5864 -231731,O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.18455805,17129 -231745,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1nc2ccccc2s1,0,0.1819548,17355 -231747,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)nc1,0,0.28987435,9847 -231751,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.153538,19527 -231753,O=C(COC(=O)CSc1ccc(F)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17558576,17831 -231781,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccco1,0,0.24342255,12713 -231801,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1,0,0.15841565,19127 -231819,COc1ccccc1CNC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,1,0.14093287,20447 -231823,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc2ccccc2o1,0,0.44314128,4268 -231833,N#Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.07425546,23628 -231844,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.16098045,18941 -231847,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.3316413,7895 -231849,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Cl)c1,0,0.20844941,15241 -231855,BrCCc1ccccc1,0,0.23474666,13300 -231864,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.2827323,10279 -231868,O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.15248899,19606 -231870,CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3OCC)C2)cc1OCC,0,0.25860363,11713 -231883,Cc1cc(OCC(=O)Nc2ccccc2N2CCCC2)ccc1C(C)C,0,0.34941664,7154 -231889,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.23031172,13638 -231925,O=C(COC(=O)c1ccccn1)NCc1cccs1,0,0.15805882,19153 -231937,Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1,0,0.1369484,20723 -231941,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC(=O)N(C)C)cc1,0,0.21512963,14751 -231944,Nc1nnc(SCC(=O)Nc2cccnc2Cl)s1,0,0.12089303,21721 -231946,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.2846948,10155 -231956,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1cccs1,0,0.1906644,16645 -231966,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.09192089,23099 -231975,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.17081389,18192 -232000,O=C(NNC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1F,0,0.4691226,3711 -232007,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.154736,19413 -232011,Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1C,0,0.11662647,21961 -232014,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)N(C)c1ccccc1,0,0.2516689,12152 -232019,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.21233821,14986 -232034,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1704676,18219 -232052,CCOc1ccc(CCNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1OCC,0,0.2388464,13010 -232082,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1,0,0.15442544,19442 -232094,N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.18873557,16794 -232143,CCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)C1CCS(=O)(=O)C1,0,0.20302437,15674 -232147,COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.2576781,11785 -232148,CCc1noc(C)c1C(=O)N(CCCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15443088,19441 -232151,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.1600531,19006 -232154,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.1320403,21023 -232158,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1,0,0.16323817,18781 -232164,CC(Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18619417,16994 -232170,CN(C)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1[N+](=O)[O-],0,0.23029916,13641 -232179,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.10576008,22535 -232180,CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12655906,21358 -232192,COc1ccc(NC(=O)CN(C)C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cc1,0,0.20590736,15437 -232205,CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24197334,12809 -232227,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(CCc1ccccc1)Cc1ccccc1,0,0.23109648,13587 -232234,COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1897041,16725 -232267,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCCCC1,0,0.15034369,19778 -232290,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.32117996,8356 -232308,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.41742018,4917 -232334,CCc1noc(C)c1C(=O)NNC(=O)c1nn(CC)c(=O)c2ccccc12,0,0.29933092,9365 -232336,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1,0,0.27317545,10820 -232345,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1,0,0.1193125,21800 -232350,O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCCC1,0,0.12076437,21729 -232355,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)c1C,0,0.34769928,7238 -232357,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccccc2)cs1,0,0.19998787,15904 -232367,COc1ccc(COC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.20704398,15347 -232380,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(N)n2)c1,0,0.26826575,11137 -232407,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CCCCC1,0,0.19881897,15988 -232411,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NNC(=O)c1cccs1,0,0.18493746,17098 -232423,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCOc1ccccc1,0,0.2028956,15686 -232432,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.20436966,15567 -232434,COc1cccc(CN(C)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1OC,0,0.10003325,22783 -232458,COc1ccccc1C(=O)NCC(=O)OCC(=O)c1cccc2ccccc12,0,0.24539542,12591 -232464,O=C(CNC(=O)c1cccc(F)c1)OCCOc1cccc(Cl)c1,0,0.19739366,16112 -232489,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccco1,0,0.11979542,21776 -232510,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.10705193,22466 -232521,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.26377264,11401 -232535,N#CCCN(C(=O)COC(=O)C1=NNC(=O)CC1)c1ccccc1,0,0.088152915,23243 -232539,CCCN(C(=O)c1cc(Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.23459496,13319 -232541,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(OC)c1,0,0.129357,21180 -232547,Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.13854845,20605 -232553,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cccc(C#N)c1,0,0.12963021,21163 -232554,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC,0,0.18753777,16881 -232565,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OCC,0,0.13008185,21144 -232582,Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1,0,0.24574362,12570 -232583,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.17089188,18186 -232590,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1,0,0.15306376,19564 -232595,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.3294422,7988 -232633,COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1698255,18264 -232649,COCCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17337154,17976 -232653,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,0,0.59136415,1781 -232660,Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.11901676,21816 -232662,O=C(COC(=O)c1ccc(O)cc1O)Nc1ncc(Cl)cc1Cl,0,0.24145582,12853 -232668,COc1ccccc1CNC(=O)COC(=O)c1ccccc1-c1ccccc1,0,0.22097316,14322 -232683,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.19903313,15973 -232739,Cc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)c1,0,0.21975157,14416 -232759,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)c(C)c1,0,0.16114272,18933 -232765,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.24827576,12386 -232784,COc1ccc(CC(=O)OCC(=O)NCc2ccco2)cc1,0,0.24351093,12708 -232788,CC(C)CN(C(=O)COC(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14451194,20192 -232796,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1C,0,0.043138828,23970 -232802,COc1ccccc1CNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.20727283,15329 -232804,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.2294832,13709 -232809,Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.118444055,21855 -232813,Cc1cccc(C(C)C)c1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.18390952,17183 -232831,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.075139195,23602 -232837,COc1cccc(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)c1,0,0.2908743,9792 -232838,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.04472346,23962 -232848,Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.11457654,22092 -232852,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2F)cc1,0,0.25251055,12102 -232857,CN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1,0,0.07355528,23645 -232876,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(F)cc1,0,0.25083214,12210 -232894,COc1ccc(CNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.19185255,16548 -232901,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.15599285,19314 -232919,O=C(COC(=O)Cc1ccccc1F)NNC(=O)c1ccc(Cl)cc1,0,0.17596042,17800 -232922,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.23401347,13375 -232945,CCOc1ccc(NC(=O)COc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2OC)cc1,0,0.14888336,19882 -232953,COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC,0,0.25323367,12061 -232955,CC1CC(C)CN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)C1,0,0.14750622,19982 -232959,CN(CC(=O)Nc1ccccc1Br)C(=O)CCSc1ccc(F)cc1,0,0.17603955,17793 -232960,CC(=O)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.06851106,23742 -232964,CC1Sc2ccc(C(=O)OCc3ccccc3Cl)cc2NC1=O,0,0.2662496,11256 -232980,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1NCCO,0,0.079145454,23513 -232986,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCCC2)cc1C,0,0.09310949,23056 -232993,Cc1ccc(OCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.21814702,14519 -233010,COc1ccc(CC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N1CCOCC1,0,0.29694656,9472 -233012,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)c2)cc1,0,0.4640548,3807 -233016,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccccc1,0,0.1971849,16130 -233031,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC(C)O1,0,0.11952628,21788 -233053,O=C(CCNC(=O)c1ccccc1Cl)NCc1ccncc1,0,0.112711154,22191 -233064,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.31761408,8496 -233073,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1,0,0.15268031,19595 -233076,CCCCOc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1,0,0.42481387,4711 -233077,CCOc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(CC)CC1,0,0.41168642,5078 -233085,COc1ccc2oc(C(=O)OC(C)C(=O)NCc3ccccc3)c(C)c2c1,0,0.29984725,9343 -233087,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1F,0,0.085887626,23326 -233090,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCc1c(C)noc1C,0,0.31079555,8786 -233092,CCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.094669506,22989 -233096,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cn1,0,0.2370028,13135 -233107,COc1cc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC,0,0.44357452,4255 -233116,CC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.23415506,13355 -233119,COc1ccc2oc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.10215975,22696 -233124,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]c1=O,0,0.21214035,14998 -233135,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CC(C)CC(C)C3)CC2)c1C,0,0.15668902,19264 -233152,Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.15832618,19130 -233173,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CC1,0,0.10218815,22693 -233176,N#Cc1ccc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.24301042,12732 -233180,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CS2,0,0.05887508,23869 -233189,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.3607819,6694 -233194,NC(=O)c1ccccc1NC(=O)COC(=O)C1(c2ccccc2)CC1,0,0.1863267,16986 -233211,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.35159245,7059 -233215,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13143238,21063 -233216,Cc1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.119950436,21767 -233219,COc1cc2ccccc2cc1C(=O)NCCCN1CCOCC1,0,0.3242259,8218 -233238,COc1ccccc1C(=O)COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.107046135,22467 -233242,O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.100498855,22764 -233251,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1,0,0.18439253,17150 -233255,O=C(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(F)c(F)c1,0,0.112715974,22190 -233257,Cc1c(C(=O)NNC(=O)c2ccncc2)oc2ccc(Br)cc12,0,0.4070018,5222 -233278,O=C(CSc1ccccc1)NCC1(N2CCOCC2)CCCCC1,0,0.19358297,16403 -233285,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20755826,15305 -233296,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.3227969,8282 -233317,O=C(NCC1CCCO1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.23251298,13481 -233322,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1C,1,0.10871911,22382 -233333,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.2204824,14370 -233336,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.15142398,19688 -233344,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccco1,0,0.14747831,19984 -233351,Cc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.118344225,21862 -233356,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)c1,0,0.17921077,17539 -233386,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1525724,19601 -233388,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1OC,0,0.17411382,17932 -233400,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)Cn1c(=O)cnc2ccccc21,0,0.11450199,22097 -233408,CCOc1ccccc1N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1,0,0.16452198,18679 -233409,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1C,0,0.09196379,23096 -233420,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl,0,0.18807352,16853 -233426,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.23065346,13610 -233428,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)s1,0,0.22826283,13783 -233438,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C,0,0.24582976,12567 -233448,COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.45535827,3986 -233500,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.12896578,21205 -233505,COc1ccc(CCN2CC(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2=O)cc1OC,0,0.10174679,22711 -233508,COc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1,0,0.28367847,10219 -233519,Cc1cc(C)cc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.092421256,23080 -233526,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)s1,0,0.25574705,11897 -233530,CCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1,0,0.22733878,13864 -233537,CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CCCCC1,0,0.28370172,10217 -233551,CCc1ccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.19481532,16305 -233559,CCCCc1nnc(NC(=O)c2oc3ccc(OC)cc3c2C)s1,0,0.5647982,2090 -233570,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)s2)CC1,0,0.52648115,2655 -233573,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1ccc(F)cc1,0,0.10796388,22415 -233587,COc1ccc(CCN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.42537597,4695 -233590,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.46367717,3816 -233637,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.3619866,6656 -233655,COc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)cc1,0,0.23938625,12974 -233659,Cc1csc(NC(=O)C2=COCCO2)n1,0,0.222928,14199 -233661,NC(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.2435173,12707 -233669,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cnccn2)c(=O)[nH]c1=O,1,0.11402838,22118 -233676,CCCOc1ccc(C(=O)CCC(=O)NNC(=O)Cn2nc(C)cc2C)cc1,0,0.11877925,21832 -233689,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1,0,0.10122121,22727 -233694,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.08941291,23201 -233698,CCCCOc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.19090801,16623 -233703,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(-c2ccccc2)cc1,0,0.29268196,9703 -233718,O=C(NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.7344704,560 -233737,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1=COCCO1,0,0.1373773,20691 -233744,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.17952497,17508 -233760,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2c(C)cccc2C)c(=O)[nH]c1=O,0,0.05761273,23880 -233764,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCC1,0,0.13853188,20606 -233789,COc1ccccc1C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.12711772,21321 -233792,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(=O)[nH]c1=O,0,0.09235598,23084 -233818,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.15782946,19181 -233823,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.18239589,17317 -233826,CC(C)CN(C(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2299031,13676 -233839,O=C(CSc1nnc(-c2ccccc2)o1)Nc1c(F)cccc1F,0,0.16178046,18889 -233845,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O,0,0.09856813,22835 -233857,O=C(Oc1ccc(-c2nnco2)cc1)c1ccco1,0,0.16476318,18662 -233860,COc1cccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)c1,0,0.19489391,16301 -233889,CCC(C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1,0,0.14047013,20485 -233890,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1,0,0.070178464,23707 -233907,CCc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1,0,0.09114499,23128 -233920,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.17673314,17735 -233926,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1[N+](=O)[O-],0,0.38402113,5943 -233936,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.13193244,21028 -233956,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.17370386,17955 -233981,COc1ccc(CCN(C)C(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1OC,0,0.47885194,3511 -233995,NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-],0,0.55911577,2155 -233999,CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20190194,15758 -234005,CCC(C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,0,0.18195029,17357 -234029,CC(C)CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14391981,20237 -234033,CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.18280366,17285 -234034,CCCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06691428,23765 -234035,CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.113350086,22156 -234042,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,1,0.20880581,15211 -234057,O=C(OCc1ccccn1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.15329212,19548 -234067,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1,0,0.28053242,10384 -234073,COCCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccc(F)cc3)c2c1=O,0,0.19903523,15972 -234075,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.118276626,21867 -234079,O=S(=O)(c1ccc(Oc2ccc(F)c(Cl)c2)nc1)N1CCOCC1,0,0.2427579,12747 -234080,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1C,0,0.5681952,2056 -234081,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1=COCCO1,0,0.22742057,13860 -234083,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1,0,0.18540393,17064 -234085,CCc1ccc(C(=O)C(C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.35568938,6895 -234089,CCOc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OCC,0,0.20984443,15154 -234093,Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(Br)cc12,0,0.5492044,2299 -234094,CC(Sc1nnc(-c2cccnc2)n1C)C(=O)N1CCOCC1,0,0.073441096,23648 -234105,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1csc(-c2ccccc2)n1,0,0.42363822,4741 -234113,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc2ccccc2n1,0,0.5911869,1784 -234114,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14350255,20275 -234116,Cc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.10104835,22734 -234122,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccco3)c2)c(C)c1,0,0.18543096,17061 -234129,C=CCn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccoc1C,0,0.18328087,17238 -234133,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(Br)c1,0,0.6300374,1375 -234152,Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.20420274,15580 -234161,COc1cccc(NC(=O)CN(C)C(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1,0,0.22048761,14369 -234164,Nc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl,0,0.20669672,15374 -234180,O=C(COC(=O)CSc1ccc(F)cc1)NCCCc1ccccc1,0,0.10476367,22582 -234188,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(CC)noc1C,0,0.25316203,12066 -234199,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C(F)(F)F)C3)c2)c1,0,0.13885373,20582 -234206,Cc1ccc(-c2cc(C(=O)N3CCCC(C(F)(F)F)C3)c3ccccc3n2)o1,0,0.6031892,1644 -234218,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OCC,0,0.2009969,15823 -234230,Cc1cc(C)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c(C)c1,0,0.48784256,3364 -234235,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F,0,0.20579259,15445 -234236,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)ccc1F,0,0.27062118,10978 -234256,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2ccccc2c1,0,0.1555261,19348 -234258,COc1cc2c(cc1OC)CN(C(=O)c1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2,0,0.34898216,7170 -234316,O=C(CCC(=O)c1cccs1)NNC(=O)c1cccc(Cl)c1,0,0.08079073,23475 -234330,COc1ccccc1C(=O)NCCC(=O)NC1CCCC(C)C1C,0,0.116225734,21987 -234333,Cc1ccc(C)c(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2cc(C)ccc2C)c1,0,0.19662963,16171 -234338,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.2545555,11984 -234339,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2431943,12722 -234341,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.16119489,18927 -234351,COCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.12476621,21481 -234353,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.10515311,22558 -234358,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccc(OC)c3)c2)CC1,0,0.28656206,10040 -234377,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)n1,0,0.24471526,12641 -234392,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1=O,0,0.19384141,16383 -234397,Cc1cccc(C(=O)NCC(=O)NC2CCC(C)CC2)c1,0,0.1215052,21684 -234407,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N3CCCC3)cc2)cc1C,0,0.28525123,10115 -234428,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1,0,0.13206595,21022 -234465,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.2282585,13784 -234469,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.15849428,19120 -234474,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22105828,14320 -234482,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Cl)c(Cl)c1,0,0.22777364,13828 -234489,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19248685,16497 -234496,CCc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.0904565,23159 -234500,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1,0,0.15734574,19219 -234515,CN(CC(=O)NNC(=O)CNC(=O)c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17807065,17636 -234534,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.23053384,13621 -234555,C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1,0,0.20255817,15706 -234562,COc1ccc2oc(C(=O)OCC(=O)NCc3ccco3)c(C)c2c1,0,0.39131722,5716 -234566,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)cc1,0,0.37789682,6142 -234580,O=C(c1cc2ccccc2cc1O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.5144821,2864 -234588,COc1cccc(NC(=O)CN(C)C(=O)CSC(=S)N2CCCC2)c1,0,0.100961216,22741 -234595,CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N21,0,0.3866164,5865 -234663,Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1[N+](=O)[O-],0,0.3537676,6985 -234694,COc1cccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.4068185,5227 -234702,Nc1cc(N)nc(SCC(=O)NCCC2=CCCCC2)n1,0,0.1778531,17653 -234706,CC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.2668482,11220 -234716,O=C(c1cc(Cl)ccc1O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.35872567,6771 -234728,O=C(Nc1ccccc1N1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.17891811,17562 -234729,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1F,0,0.3515906,7060 -234731,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.1354044,20831 -234732,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1,0,0.13335045,20941 -234760,Cc1ccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc1,0,0.153778,19501 -234764,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.40343198,5339 -234771,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.17743126,17695 -234773,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC3CCOC3=O)CC2)cc1C,0,0.14874616,19892 -234779,Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cn1,0,0.18446478,17142 -234791,CC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.056834385,23887 -234793,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.27214086,10883 -234802,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1cccc(Cl)c1,0,0.16467823,18666 -234822,COc1ccccc1C(=O)NC(=O)CSc1nncn1C,0,0.082547046,23422 -234834,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC,0,0.15585893,19323 -234865,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.08999594,23181 -234871,Cc1csc(=O)n1CC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1160102,21998 -234882,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.13740675,20689 -234883,COc1cccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.17351109,17966 -234901,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cc(F)ccc1F,0,0.13075632,21102 -234905,Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C1CC1,0,0.14701708,20013 -234907,CN(C(=O)COC(=O)c1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.07251869,23659 -234908,CCCCN(C(=O)C(C)Oc1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13816419,20634 -234928,O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(C(F)(F)F)cc1,0,0.20723791,15335 -234934,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1,0,0.23973484,12950 -234938,CCOC(=O)C1=C(COC(=O)c2cccnc2Cl)NC(=O)NC1C,0,0.1827028,17292 -234961,COC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.0855358,23332 -234965,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.18328165,17237 -234970,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1,0,0.140605,20477 -235006,O=C(COC(=O)Cc1ccc(F)cc1)NC(=O)c1ccccc1,0,0.16423312,18708 -235008,COCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19272883,16475 -235028,COc1cc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)ccc1OC(F)F,0,0.466302,3760 -235064,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)cc1,0,0.1399703,20521 -235066,Cc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.19401127,16363 -235068,COc1cc(NC(=O)C2=COCCO2)c(OC)cc1Cl,0,0.36413208,6577 -235079,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1cccc(Cl)c1,0,0.16311844,18790 -235116,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2)CC1,0,0.14849141,19907 -235130,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3Br)c2cc1C,0,0.37908438,6108 -235142,CCc1cccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.20766842,15293 -235149,COc1ccccc1OCCNC(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.13352571,20932 -235159,Cc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11865518,21841 -235178,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F,0,0.14032769,20495 -235217,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(Cl)cc2)n(C)c1=O,0,0.11039483,22287 -235227,CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12809917,21264 -235243,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)N1CCOCC1,0,0.05114394,23932 -235246,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1,0,0.6431337,1241 -235250,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1,0,0.12105841,21714 -235273,O=C(NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1,0,0.11423678,22107 -235277,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1,0,0.11417628,22113 -235291,C=CCn1nc2ccccc2c1OCCO,0,0.3784834,6129 -235292,Cc1ccc(NC(=O)c2ccc(C)cc2)cc1,0,0.2533729,12056 -235293,OCc1cc(-c2ccccn2)no1,0,0.2527659,12089 -235295,CCc1cccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.21285157,14930 -235303,O=C(Nc1ncccc1O)c1ccc(C(=O)c2ccccc2)cc1,0,0.55516165,2209 -235317,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.1147564,22081 -235334,O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2N1,0,0.34563407,7326 -235362,C=CCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1,0,0.19074962,16637 -235372,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OCC,0,0.16560042,18596 -235378,O=C(CNC(=O)c1ccccc1Br)NCCSc1ccc(Br)cc1,0,0.153778,19502 -235401,O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.3370786,7678 -235422,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1cccc(C(F)(F)F)c1,0,0.12433215,21510 -235424,Nc1c(N(CCC2=CCCCC2)C(=O)CCCOc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21534775,14735 -235438,COc1ccc(CC(=O)NNC(=O)c2cc(C)oc2C)cc1OC,0,0.32881024,8022 -235444,COc1ccccc1C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.23637971,13176 -235453,CCCCOc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.18069059,17440 -235479,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.15938015,19052 -235491,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2Cc2cc(C)no2)cc1,0,0.4418574,4306 -235492,CCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1,0,0.32215303,8314 -235517,COc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(OC)c1,0,0.27991396,10435 -235524,CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17087504,18187 -235526,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15503365,19385 -235535,O=C(Nc1ncccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.25751558,11793 -235560,N#CCCN(C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.12877136,21219 -235562,O=C(CNC(=O)c1ccccc1)OCCOc1cccc(Cl)c1,0,0.17936684,17520 -235567,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O,0,0.12686706,21339 -235579,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.5274365,2637 -235584,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1,0,0.27854234,10502 -235594,O=S(=O)(Nc1c(F)cccc1F)c1ccc(Cl)nc1,1,0.27663803,10621 -235597,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.2648382,11340 -235614,O=C(c1cc2ccccc2o1)N(Cc1ccco1)Cc1cccs1,0,0.38524005,5896 -235637,O=C(NCc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.26652047,11239 -235652,O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1cccs1,0,0.12973346,21161 -235660,CC(OC(=O)CC1CCCC1)C(=O)Nc1ccc(Cl)cn1,0,0.20828553,15256 -235664,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.13643126,20762 -235676,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.14010495,20509 -235700,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(F)cc1,0,0.1539165,19484 -235703,COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)c1,0,0.16821691,18405 -235724,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.25938267,11672 -235734,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.20381512,15614 -235737,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.15025662,19784 -235754,COc1cccc(CC(=O)OCC(=O)NC2(C#N)CCCCC2)c1,0,0.16782333,18442 -235755,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.24592024,12563 -235776,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.07490286,23609 -235783,CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(C(=O)NC)c1C,0,0.17134434,18143 -235792,CC1CC(C)CN(C(=O)c2ccc3ccccc3c2)C1,0,0.14083864,20451 -235807,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.27522013,10697 -235810,CSCCC(NC(=O)COc1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1C,0,0.09700367,22901 -235812,COc1ccccc1NC(=O)C(C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07746847,23559 -235813,COc1cccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c1OC,0,0.20010911,15897 -235818,COc1ccc(CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17943293,17513 -235825,COc1ccc(CC(=O)OCC(=O)N2CCCc3ccccc32)cc1OC,0,0.20211689,15742 -235831,Cc1ccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1,0,0.32585526,8146 -235840,CCOC(=O)C1=C(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.18520287,17077 -235851,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1F,0,0.18472502,17114 -235858,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CC1OC(=O)c2ccccc21,0,0.2171678,14594 -235863,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c(=O)[nH]c1=O,0,0.15496828,19393 -235874,COc1cc(OC)cc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.17863256,17582 -235889,CC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.14185667,20371 -235890,Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccco1,0,0.09043694,23162 -235901,Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.22659406,13924 -235904,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3cc(F)ccc3F)cs1)CS2,0,0.12907298,21199 -235905,Cc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(C)c1,0,0.24889052,12347 -235938,CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18669423,16957 -235953,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1OCC,0,0.32297125,8276 -235964,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1CC,0,0.09664485,22920 -235966,COCCN(C(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24147476,12851 -235967,O=C(COC(=O)CCOc1ccccc1)NCCc1ccccc1,0,0.13256186,20997 -235999,Cc1ccc(Sc2ncccc2C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1C,0,0.31217185,8726 -236007,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(-n2cccc2)c1,0,0.24952933,12297 -236019,Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11094064,22262 -236026,CC(C)CN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13223036,21012 -236049,CC(NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.26323432,11433 -236068,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCN(C(C)=O)CC1,0,0.08791219,23250 -236073,Cc1ccc(CN2CC(C(=O)NCC(=O)Nc3c(C)cccc3C)CC2=O)cc1,0,0.24596575,12557 -236082,Cc1ccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)cc1,0,0.17260069,18035 -236084,O=C(CSc1nncs1)Nc1nccs1,0,0.21266158,14949 -236094,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1,0,0.15683585,19253 -236102,COc1ccccc1C(=O)COC(=O)Cn1c(C)csc1=O,0,0.18578824,17036 -236107,Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cn1,0,0.19565007,16244 -236119,Cc1ccc(NC(=O)COc2cccc(C)c2C)cc1S(=O)(=O)N1CCCCCC1,0,0.24706401,12469 -236147,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.36830264,6445 -236153,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)cc1,0,0.24162486,12830 -236155,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1067199,22486 -236159,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1,0,0.21746618,14564 -236190,O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCCC1,0,0.2423853,12776 -236194,COCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25227082,12116 -236199,Cc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1,0,0.22660118,13922 -236209,CCOc1ccc2oc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c(C)c2c1,0,0.51495886,2855 -236216,CCOC(=O)C1=C(COC(=O)CCOc2ccccc2C)NC(=O)NC1C,0,0.10770447,22427 -236221,Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.15092927,19734 -236225,Cc1nc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2c(C)c(C)sc2n1,0,0.19384423,16382 -236252,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.11797923,21879 -236265,O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccco1,0,0.18274839,17287 -236273,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCC1,0,0.12105519,21715 -236278,CC(=O)NC(CC(=O)OCC(=O)NCCc1ccccc1)c1ccccc1,0,0.100905076,22743 -236283,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccncc1,0,0.17075628,18199 -236302,O=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.4320246,4536 -236316,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.13704209,20715 -236340,O=C1CC(C(=O)N2CCN(c3ccccc3O)CC2)CN1Cc1ccccc1,0,0.21366702,14880 -236366,CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)c1,0,0.19135876,16592 -236381,Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.14565335,20098 -236387,CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12877809,21216 -236389,Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.18862325,16807 -236395,CC1CN(S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)CC(C)O1,0,0.1354668,20825 -236397,CC(OC(=O)Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.124079205,21529 -236399,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)s1,0,0.46797374,3732 -236411,O=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08276861,23416 -236417,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)ccc1F,0,0.25104725,12188 -236437,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1922354,16513 -236441,COc1ccc(C)cc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.06396074,23805 -236456,O=C(COC(=O)c1ccccc1Br)Nc1nnc(-c2ccccc2)o1,0,0.14974007,19826 -236466,O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.32854804,8032 -236474,CCOc1ccccc1C(=O)NCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.14452478,20191 -236482,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCCCCC1,0,0.088808656,23219 -236504,COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.13225988,21010 -236517,CCc1ccc(NC(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.11949626,21789 -236521,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18026572,17464 -236544,Cc1cc(C(=O)NC2CCCCC2)c(C)o1,0,0.23441248,13336 -236552,COc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1,0,0.105417185,22547 -236570,COc1ccc(C(C)=O)cc1COC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.108745515,22380 -236588,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.15041193,19773 -236591,COc1ccccc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.0667771,23768 -236595,COc1ccc(N2CCN(C(=O)COC(=O)CCc3ccccc3OC)CC2)cc1,0,0.17810595,17633 -236598,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.18728116,16906 -236616,CCC(=O)c1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1,0,0.29933304,9362 -236619,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.14394465,20234 -236621,CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C1CCS(=O)(=O)C1,0,0.06864003,23740 -236629,COc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1OC,0,0.17505999,17876 -236665,COc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.09867042,22830 -236666,Cn1nnnc1SCC(=O)Nc1ncc(Cl)cc1Cl,0,0.18984772,16716 -236667,CC(OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.18290949,17274 -236672,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.12949653,21170 -236676,Cc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,0,0.14752302,19981 -236681,Cc1ccc(C(=O)NC2CCC(C)CC2)o1,0,0.23330344,13433 -236692,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)C1=O,0,0.19717684,16132 -236696,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)no2)cc1,0,0.08133794,23458 -236701,COc1cccc(NC(=O)CN(C)C(=O)c2cc(C)on2)c1,0,0.21949045,14433 -236709,O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.2364832,13169 -236715,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.25376737,12035 -236725,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCCC1,0,0.2676476,11169 -236732,CC1CC(C)CN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1,0,0.12103196,21717 -236737,CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1,0,0.1913158,16597 -236753,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCS(=O)(=O)C1,0,0.15584135,19324 -236766,O=C(COC(=O)CN1C(=O)COc2ccccc21)NCc1ccc(F)cc1,0,0.17373532,17952 -236770,O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccccc1,0,0.21467456,14788 -236784,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1C,0,0.13004181,21146 -236787,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.09430117,23009 -236838,COc1ccc(OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,1,0.17684385,17726 -236850,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.20037699,15879 -236853,CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O,0,0.29498085,9574 -236898,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,0,0.346928,7275 -236910,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2C[C@](C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,0,0.15255551,19603 -236911,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.27156153,10914 -236929,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1ccco1,0,0.84205663,165 -236935,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1,0,0.20585015,15439 -236942,Cc1cccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.11776382,21891 -236943,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.12338499,21576 -236955,COCCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11856556,21850 -236961,COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC,0,0.5645178,2095 -236964,C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2,0,0.21100967,15071 -236971,CCCCc1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.104774825,22580 -236985,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)c(OC)c1,0,0.124373004,21506 -236994,COc1cc(C(=O)NCCc2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.09793794,22868 -237001,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.28780192,9969 -237011,CCCCCN(C(=O)CCC(=O)OCCOc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1196286,21783 -237014,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.132071,21021 -237034,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1cccs1,0,0.13239007,21007 -237044,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.13128896,21071 -237058,COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3C)n2)c1,0,0.2344866,13330 -237086,Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.15720284,19231 -237095,Cc1ccc(NC(=O)CSCC(=O)NNC(=O)c2ccoc2C)cc1,0,0.12840775,21243 -237098,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.19726223,16124 -237099,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.32494056,8184 -237102,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.41063163,5112 -237109,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCC(C(F)(F)F)C1,0,0.09818852,22854 -237116,COc1ccccc1NC(=O)C(C)OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21,0,0.09638996,22930 -237117,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)c1,0,0.18919957,16763 -237136,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)cc1,0,0.12686895,21337 -237137,CCc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.13640125,20764 -237148,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1,0,0.29897836,9382 -237162,CCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15231563,19626 -237163,CC(C)c1ccccc1N=C1SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.15006775,19802 -237170,CC(=O)c1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.32302487,8274 -237171,COc1ccc2nc(NC(=O)CSC(C)C(=O)Nc3cc(C)on3)sc2c1,0,0.28913912,9877 -237172,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)C1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08768488,23265 -237175,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.2983617,9408 -237177,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.18934144,16754 -237199,O=C(COC(=O)c1cc(Cl)ccc1O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.30314046,9180 -237211,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1,0,0.44365743,4254 -237222,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.21746618,14565 -237225,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1,0,0.13568875,20810 -237232,Cc1cccnc1NC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.6980997,787 -237262,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20105977,15820 -237265,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.17121382,18155 -237269,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.2313288,13567 -237312,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(Br)s1,0,0.37877443,6127 -237316,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1,0,0.12632592,21376 -237320,COc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)c(OC)c1,0,0.21750839,14561 -237325,CC(C)CN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29382595,9641 -237348,CC(C)(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCOCC1,0,0.12664989,21352 -237355,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.10080147,22747 -237364,COc1cccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.26458198,11358 -237374,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.2924672,9712 -237386,CN(C)C(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.13436203,20890 -237392,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O,0,0.15458935,19427 -237399,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.21062484,15101 -237400,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccncc1,0,0.10876327,22379 -237409,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCn3ccnc3)c2)cc1,0,0.16328847,18777 -237413,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.15357049,19524 -237428,COc1ccccc1CCC(=O)NNC(=O)c1ccncc1,0,0.13795093,20650 -237440,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2Cl)cc1OCC,0,0.19648285,16184 -237469,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.23353021,13414 -237480,O=C(COC(=O)CCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14602993,20063 -237481,Cc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)no1,0,0.22904179,13735 -237488,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cnccn1,0,0.2360284,13196 -237494,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1=COCCO1,0,0.1353497,20837 -237499,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.04923345,23945 -237533,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1ccccc1C,0,0.17700048,17716 -237537,CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.29880255,9389 -237547,CC1(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)CC1(Cl)Cl,0,0.09635238,22932 -237566,CCc1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1,0,0.18099569,17418 -237584,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)nc2ccccc12,0,0.3212367,8355 -237594,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCO2)c(=O)[nH]c1=O,0,0.12327898,21586 -237623,CCOc1ccc(OCCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.20598175,15430 -237626,Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)n(-c2ccccc2)n1C,1,0.07927433,23510 -237631,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2ccccc2C1,0,0.3092001,8862 -237632,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)C2=O)cc1,0,0.11614019,21990 -237641,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.71567655,676 -237659,COc1ccc(CCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.26474428,11348 -237674,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.15115213,19710 -237681,Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.19729286,16122 -237682,CC1CCC(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1,0,0.23478928,13299 -237707,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)NC(C)c1ccccc1,0,0.16764817,18461 -237714,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(C)o1,0,0.10479135,22579 -237715,O=C1CCC(C(=O)OCc2nnc(-c3ccccc3)o2)=NN1,0,0.16417706,18715 -237749,COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(-c4ccccc4)noc3C)nc2c1,0,0.5706601,2032 -237752,O=C(Nc1ncccc1O)c1ccc2c(c1)OCO2,0,0.3657683,6524 -237761,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2O)cc1C,0,0.29098403,9788 -237775,O=C(Cc1ccc(F)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17038037,18222 -237785,CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1,0,0.17794336,17643 -237808,CC(OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21230093,14991 -237817,Cc1sc2nc(CSCC(=O)NC3CCCCC3)[nH]c(=O)c2c1C,0,0.09488775,22983 -237830,Cc1ccsc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.29465097,9593 -237846,COc1cc(C(=O)NNC(=O)c2ccccc2Br)ccc1OCC(=O)N1CCOCC1,0,0.11642107,21971 -237853,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(Cl)cc3)oc(C)c12,0,0.45391446,4015 -237867,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.13333172,20943 -237880,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OCC,0,0.12384975,21539 -237883,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.247106,12465 -237889,COc1ccc(Br)cc1CN(C)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19246465,16499 -237908,CCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2sc(C)c(C)c2c1=O,0,0.37516895,6243 -237920,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.20947343,15173 -237949,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.23493274,13284 -237978,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,0,0.30135944,9260 -237979,Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C,0,0.13623808,20776 -237984,CC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1,0,0.1517038,19668 -238011,CCOc1ccc(CCNC(=O)COC(=O)c2c(OC)cccc2OC)cc1OCC,0,0.22036421,14381 -238052,CC(C)c1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.081796974,23444 -238053,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12781908,21279 -238060,CCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15428099,19453 -238071,COCCCNC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.14333,20284 -238076,Cc1cccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.3410656,7524 -238080,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.22464067,14065 -238081,CC(C)CN(C(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1,0,0.3461752,7310 -238085,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.39346257,5643 -238093,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.21541505,14730 -238096,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.24142331,12857 -238098,COc1ccc(NC(=O)CSCC(=O)NCc2ccco2)cc1,0,0.11787954,21886 -238104,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.2709308,10958 -238108,COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1OC,0,0.247463,12432 -238129,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.18446766,17141 -238130,CC(C)(C)N1CC23C=CC(C[C@@H]2C1=O)O3,0,0.12451093,21496 -238148,COC(=O)[C@H]1C[C@H](C(=O)O)[C@@H](C)C1(C)C,0,0.24911971,12327 -238154,Nc1ccnc(=O)[nH]1,0,0.280292,10401 -238217,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.2339213,13383 -238221,COc1ccc2nc(NC(=O)CSc3n[nH]c(N)n3)sc2c1,0,0.45464572,4001 -238235,COc1ccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)cc1,0,0.11155026,22238 -238237,O=C(OCc1ccccc1Cl)C1CC(=O)N(Cc2ccco2)C1,0,0.15096942,19727 -238238,CCC(C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1,0,0.2672676,11191 -238243,Cc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1C,0,0.17145196,18133 -238252,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCCNC(=O)COC(=O)CCOc2cc(C)ccc2C)c1,0,0.17225952,18068 -238258,COc1ccc(C(=O)COC(=O)c2cnc(C)cn2)c(OC)c1,0,0.14570363,20093 -238267,CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCc3ccc(F)cc3)c2O1,0,0.27963597,10445 -238289,COc1ccccc1OC(C)C(=O)N1CCc2ccccc21,0,0.3349369,7767 -238296,O=C(COC(=O)CCC(=O)c1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.09146302,23112 -238308,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)CC2=O)cc1,0,0.18938734,16748 -238317,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCCC1,0,0.28160325,10332 -238322,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-c2ccccc2)cc1,0,0.21988125,14411 -238364,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CC(NC(C)=O)c2ccccc2)CC1,0,0.15835729,19129 -238370,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)OCCO2,0,0.123486005,21566 -238398,CC(=O)c1sc(N)nc1C,0,0.18544093,17060 -238421,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.16802324,18419 -238434,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC,0,0.1940278,16362 -238438,CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C,0,0.19015215,16690 -238448,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.11474199,22082 -238463,CC(C)OCCCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.0890393,23208 -238485,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Cl)c1Cl,0,0.5541236,2221 -238504,O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.30375987,9150 -238505,CCC(C)N(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C1CCS(=O)(=O)C1,0,0.116420045,21972 -238528,CCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.19577712,16236 -238531,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccccc1Cc1ccccc1,0,0.2258168,13984 -238535,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.29057103,9810 -238558,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.17912696,17544 -238569,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C(C)Oc2ccc(F)cc2)CC1,0,0.2608325,11582 -238587,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21,0,0.4459129,4194 -238588,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.12834859,21249 -238594,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1nc(C)cc(C)n1,0,0.17770769,17671 -238629,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccccn2)cs1,0,0.2215418,14279 -238632,COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC,0,0.2844549,10181 -238634,N#CC1(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)CCCCC1,0,0.16768375,18456 -238643,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.26827088,11136 -238656,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nncn1C,0,0.05384249,23907 -238661,O=C(CNC(=O)c1ccco1)Nc1ccncc1,0,0.13463566,20871 -238695,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccc(F)cc3)ccc12,0,0.34836766,7199 -238708,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCCCCC1,0,0.08780188,23256 -238709,CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccco1,0,0.29254058,9711 -238723,CC(Sc1ccccc1)C(=O)NNC(=O)c1ccncc1,0,0.18210924,17341 -238735,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)no1,0,0.19940744,15943 -238764,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2C1=O,0,0.12366081,21553 -238787,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CSCc1c(C)noc1C,1,0.18590991,17026 -238799,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12788923,21271 -238801,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.19991903,15909 -238828,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.28307563,10258 -238834,Cc1cc(C)n2nc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1,0,0.136789,20730 -238841,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.16122946,18925 -238847,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2)cc1,0,0.17901568,17556 -238865,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1,0,0.22866853,13758 -238869,O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc(Br)cc1,0,0.22777589,13827 -238876,CCOc1ccc(C(=O)NCC(=O)Nc2ncccc2C)cc1OCC,0,0.13185814,21034 -238880,COc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)cc1OC,0,0.4963207,3197 -238882,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C,0,0.34705344,7266 -238906,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1,0,0.15006383,19804 -238917,CCOCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.042940203,23971 -238918,CN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C1CCS(=O)(=O)C1,0,0.16002096,19010 -238921,COc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1OC,0,0.28462005,10161 -238926,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.09898841,22818 -238927,CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(CC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.123183236,21593 -238939,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCS(=O)(=O)C1,0,0.09534689,22968 -238949,CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.25006828,12266 -238952,Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(Br)cc12,0,0.27454042,10734 -238955,CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(Cl)cn1,0,0.22374418,14138 -238961,CC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Cl)cn1,0,0.19950454,15937 -238996,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.24557228,12582 -239003,COc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCc1ccccc1,0,0.19719592,16129 -239005,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.23139241,13562 -239037,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.080176726,23494 -239045,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cc1OCC,0,0.28091654,10363 -239058,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1,0,0.13658576,20749 -239098,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.10586701,22529 -239100,CN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16664019,18532 -239104,CC1CCCCN1C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.094915435,22981 -239107,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCOCC1,0,0.29388076,9637 -239119,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.23030388,13639 -239128,CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.25799903,11764 -239136,CS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.34984323,7136 -239148,CC12CCC(=O)N1C(C(=O)Nc1nnc(SCc3ccccc3)s1)CS2,0,0.06392131,23806 -239156,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC1)(C3)C2,0,0.11086262,22266 -239165,COCCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.1614323,18914 -239168,COCCN(C(=O)COC(=O)c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.074589536,23618 -239174,COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.13840882,20614 -239179,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1C,0,0.48076847,3483 -239183,COc1ccccc1CCC(=O)OCC(=O)NC1CC1,0,0.08899766,23211 -239208,C=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O,0,0.23510702,13271 -239241,CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.19185776,16547 -239249,O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.050838068,23933 -239251,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1,0,0.16636653,18549 -239259,O=C(COC(=O)C1CCC1)NCc1ccc(Cl)cc1Cl,0,0.13380477,20914 -239260,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.1509422,19732 -239261,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(=O)N(C)C)c1C,0,0.2061226,15420 -239268,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1,0,0.20034155,15880 -239269,O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCC(C(F)(F)F)C1,0,0.19034122,16677 -239277,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1,0,0.16618168,18557 -239282,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.27961203,10447 -239317,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccc(C)cc1,0,0.39707243,5554 -239345,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCCCC1,0,0.062456496,23819 -239369,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.3122131,8722 -239370,O=C(NNC(=O)c1ccccc1O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,1,0.6316894,1349 -239372,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.0745981,23617 -239410,CC(C)CN(C(=O)CCc1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2395006,12970 -239412,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccncc3)c2)c1,0,0.25579843,11895 -239429,CC(OC(=O)CCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2828802,10272 -239445,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NNC(=O)c1ccccc1O,0,0.4403206,4346 -239454,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)sc(C)c1CC,0,0.23096505,13593 -239472,Cc1cccc(NC(=O)CSCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.081437625,23454 -239485,CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccn2)c1,0,0.16021134,18993 -239491,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCCO2)c(=O)[nH]c1=O,0,0.13262421,20990 -239500,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)c1ccccc1,0,0.24132204,12864 -239503,COc1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.1734759,17968 -239511,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCS(=O)(=O)C1,0,0.044089355,23965 -239518,COc1ccc(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(OC)c1,0,0.33960795,7577 -239538,CCc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1,0,0.33754513,7659 -239541,COc1ccc(-c2nc(SCC(=O)Nc3c(F)cccc3F)n[nH]2)cc1,0,0.35684565,6850 -239542,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.19249347,16496 -239551,CC(C)Cc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.050072417,23940 -239585,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCC1=CCCCC1,0,0.15413706,19466 -239589,CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.2004848,15871 -239592,O=C(CNC(=O)c1ccc(Br)o1)NC1CCCCCC1,0,0.12529203,21446 -239597,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.26857394,11115 -239603,CCCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.07664772,23582 -239624,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)nn12,0,0.33468187,7774 -239641,CCN(c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1)C(C)C,0,0.32798064,8060 -239645,COc1ccc(OCCCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.15386082,19494 -239646,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.17777146,17661 -239650,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC,0,0.14741297,19987 -239652,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.1749159,17888 -239663,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.23550047,13240 -239668,CN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1,0,0.06776889,23755 -239680,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1,0,0.10324377,22648 -239683,COc1ccccc1C(=O)NC(CCSC)C(=O)NCCCSc1ccccc1,0,0.104099736,22615 -239721,Cc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.07842544,23531 -239737,CC1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2NC1=O,0,0.2584152,11733 -239739,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC1,0,0.26167542,11532 -239761,CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.091107935,23131 -239773,COc1ccc2oc(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c(C)c2c1,0,0.16924632,18318 -239792,COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31983683,8402 -239799,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.17771068,17669 -239800,CCOC(=O)C1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.15734336,19220 -239803,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC1,0,0.20731519,15323 -239829,CCc1noc(C)c1C(=O)NCCc1c[nH]c2ccccc12,0,0.4785515,3517 -239830,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12898289,21204 -239840,O=C(NC1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.285713,10087 -239848,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.22877918,13752 -239849,Cn1cccc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.18588233,17029 -239852,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.23904338,12992 -239868,O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.60895514,1577 -239872,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1,0,0.1259205,21409 -239878,COCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2696915,11043 -239896,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.16518374,18626 -239897,CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20023797,15890 -239907,O=C(CCC(=O)c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.045474708,23959 -239914,O=[N+]([O-])c1ccc(F)cc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.3254285,8160 -239922,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.100415386,22766 -239932,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.22682482,13899 -239934,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)nc1,0,0.32380557,8237 -239959,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.22350234,14156 -239983,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O,0,0.09720212,22894 -239985,CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.42204565,4774 -239990,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.24864751,12363 -240016,COCCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09295531,23064 -240026,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2)CC1,0,0.28603244,10069 -240035,CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.08043997,23483 -240036,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.13262343,20991 -240041,NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.22341534,14165 -240042,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.17325386,17989 -240077,O=C(COC(=O)/C=C/c1cccc(Cl)c1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.24659963,12505 -240086,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20020443,15891 -240089,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.34231973,7468 -240095,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0,0.2551657,11940 -240096,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0,0.2551657,11941 -240106,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0,0.15818286,19146 -240109,O=C(O)Cc1ccc(O)c(F)c1,0,0.23503987,13278 -240113,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.30642906,9005 -240135,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.5512939,2270 -240140,CC(=O)c1ccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.11634586,21977 -240141,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.10371961,22632 -240150,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)cc1[N+](=O)[O-],0,0.31614402,8555 -240159,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-],0,0.2713453,10932 -240160,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.20305115,15672 -240183,Cc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(Br)c1,0,0.39163557,5705 -240204,COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-],0,0.29309773,9681 -240217,Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21,0,0.69474006,817 -240223,Cn1nccc1C(=O)OCC(=O)Nc1cccc(Cl)c1,0,0.11274183,22188 -240245,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.096770264,22912 -240255,CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.104356326,22605 -240276,CCCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08291815,23410 -240283,CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)s1,0,0.264316,11374 -240284,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nn12,0,0.37123108,6356 -240290,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.27419308,10759 -240295,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,0,0.32015717,8388 -240306,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,0,0.34675223,7284 -240311,COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC,0,0.19683748,16155 -240313,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cccc(Cl)c1)C(C#N)=C(N)O2,0,0.6377055,1289 -240314,CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1,0,0.7095852,710 -240319,COC(=O)c1ccc(C)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.38716146,5850 -240347,COCCN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15641531,19281 -240369,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.18448335,17138 -240389,Nc1nnc(SCC(=O)NNC(=O)c2ccccc2)s1,0,0.10517897,22555 -240400,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)nn12,0,0.37652263,6186 -240404,COc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC,0,0.275954,10659 -240424,c1ccc2c3c([nH]c2c1)CNCC3,0,0.32605478,8137 -240431,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.2955712,9548 -240448,Nc1nc2c(Cl)cccc2s1,0,0.25095236,12194 -240450,Nc1cc([N+](=O)[O-])ccc1O,0,0.31753838,8502 -240453,Cc1cc([N+](=O)[O-])ccc1N,0,0.29818425,9420 -240461,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.2042599,15578 -240490,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.10291294,22664 -240493,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1,0,0.062269025,23820 -240521,COc1cccc(NC(=O)c2c(F)cccc2F)c1,0,0.18774588,16874 -240531,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.36124334,6676 -240538,CC(C(=O)O)N(c1ccccc1Cl)S(C)(=O)=O,0,0.23005317,13666 -240542,N#Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.47535583,3585 -240550,O=C(NCCc1nc(-c2ccc(F)cc2)no1)c1ccc(F)cc1,0,0.118841976,21829 -240557,Cn1c(-c2ccc(F)c(F)c2)cc2onc(-c3ccccc3)c2c1=O,0,0.45366496,4025 -240558,Cn1c(-c2ccccc2F)cc2onc(-c3ccccc3)c2c1=O,0,0.54709125,2334 -240559,COc1cccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)c1,0,0.43373293,4492 -240563,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1,0,0.07539626,23598 -240571,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.03867993,23983 -240574,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.04567562,23958 -240578,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.07073252,23695 -240580,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.061551366,23835 -240583,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1,0,0.09691268,22907 -240593,Cc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.47225857,3649 -240595,C=CC(=O)OCCO,0,0.41856465,4883 -240597,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0,0.19811343,16058 -240608,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,0,0.50657547,3010 -240618,CCCCCC[N+](=O)[O-],0,0.34816343,7209 -240627,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0,0.19224283,16512 -240631,COc1ccc(-c2cn(Cc3ccc(C(N)=O)cc3)c(CCN)n2)cc1,0,0.511049,2925 -240633,COc1ccc(-c2cn(CCO)c(CCN)n2)cc1,0,0.3404766,7545 -240638,Nc1c(Cl)cc(-c2cn(CCC(=O)O)c(-c3ccc(Cl)nc3)n2)cc1Cl,0,0.646361,1207 -240640,Cc1ccc(C(=O)CN(CCCC(N)=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.17100379,18179 -240651,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.2561411,11874 -240660,COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc(OC)c1OC,0,0.4544981,4002 -240667,COc1cccc(NC(=O)c2ccccc2)c1,0,0.27128562,10936 -240683,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.53060514,2569 -240686,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.5120905,2912 -240706,COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,1,0.8475857,153 -240708,O=C(O)CCn1cc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)nc1,0,0.45059568,4088 -240724,c1ccc(CCCCN2CCN=C2Nc2ccccc2)cc1,0,0.25648338,11852 -240743,CC(C)C[C@H]1CN=C(N(C)C)N1CC1CCCCCC1,0,0.1983542,16032 -240746,CCC(C)CCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.17626873,17774 -240754,CCCCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.24629688,12526 -240758,CCCCCCCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.22589725,13978 -240779,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,0,0.3139189,8649 -240798,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,0,0.49320835,3267 -240803,CC(=O)c1cc2ccccc2oc1=O,0,0.26972732,11042 -240811,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,0,0.1891644,16767 -240813,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2,0,0.8957271,70 -240825,CN1C(=O)CC(c2ccccc2)C1=O,0,0.13445297,20881 -240832,CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.2256339,13994 -240835,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,0,0.3005701,9301 -240842,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.6137404,1526 -240875,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.20308138,15670 -240902,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.14902763,19870 -240911,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1,0,0.1752797,17853 -240915,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.119112566,21810 -240928,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.17780817,17657 -240943,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,0,0.7920842,318 -240953,C[C@H]1CN=C(Nc2ccccc2)N1CCc1ccccc1,0,0.26456776,11359 -240956,Cc1cccc(CCN2CCN=C2N(C)C)c1,0,0.27003574,11015 -240972,Nc1cc(=O)[nH]c(N)n1,0,0.2157309,14705 -240975,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,0.6622325,1061 -240984,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.42518303,4703 -240987,O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1,0,0.29152098,9759 -240996,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.4720883,3653 -241002,CN(C)C1=NCCN1CCCCc1ccccc1,0,0.29568425,9540 -241011,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,0,0.2559386,11884 -241018,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0,0.13629565,20773 -241019,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,0,0.56556267,2084 -241038,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.50062287,3119 -241049,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.08157604,23452 -241060,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.16985205,18259 -241074,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.34844342,7197 -241080,COc1ccc2c3n(nc2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1,0,0.6942234,820 -241082,Cc1ccc(C(=O)CN(CCC(=O)O)C(=O)c2ccncc2)cc1,0,0.1265062,21362 -241113,CC(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.07139215,23681 -241119,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2ccccc2o1,0,0.39808577,5518 -241124,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCCc1ccccc1,0,0.1580403,19154 -241140,CCC1CCCCN1C(=S)NC(=O)c1cc(Br)ccc1Cl,0,0.39409313,5626 -241154,O=C(COC(=O)c1cnccn1)Nc1ccccc1-c1ccccc1,0,0.2165825,14635 -241161,Cc1onc(-c2ccccc2)c1C(=O)NC1CCC(C)CC1,0,0.27799588,10536 -241171,COCc1c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)oc2ccccc12,0,0.30483997,9085 -241182,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCc2ccccc2C1,0,0.21465506,14790 -241187,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC1,0,0.17786878,17649 -241217,Cc1ccsc1C(=O)OCC(=O)NC1CCCC1,0,0.076678924,23579 -241220,Cc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-],0,0.14045209,20487 -241239,COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCCO2,0,0.2557136,11900 -241246,CCOc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC(C)C,0,0.1013641,22720 -241266,Cc1ccc(C)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.16508779,18635 -241278,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1,0,0.13325298,20948 -241283,COc1cccc(OC)c1C(=O)OCC(=O)NCc1ccco1,0,0.2223728,14229 -241299,O=C(COC(=O)c1ccc(O)cc1O)NC1CCCCCC1,0,0.11291337,22179 -241311,O=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl,0,0.19613145,16212 -241341,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1,0,0.20777668,15285 -241346,CCN(C(=O)COC(=O)c1oc2ccc(OC)cc2c1C)C1CCS(=O)(=O)C1,0,0.18508591,17090 -241357,Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.170437,18220 -241358,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(F)(F)F,1,0.05341835,23913 -241361,COc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.2763241,10639 -241362,Cc1c(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.155779,19329 -241381,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.14426184,20210 -241395,O=C(CSc1nncs1)Nc1cccc2ccccc12,0,0.2968553,9477 -241399,O=C(COc1ccc(Cl)cc1Br)Nc1nnc(C2CC2)s1,0,0.2238923,14127 -241413,COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.09006878,23179 -241415,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1,0,0.306835,8980 -241423,CC1CC(C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1,0,0.03789514,23985 -241458,O=C(COC(=O)c1c(F)cccc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.2765713,10626 -241472,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F,0,0.22109838,14314 -241473,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccco3)cc2N1,0,0.4262735,4677 -241493,COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCc2ccccn2)c(Cl)cc1Cl,0,0.26420325,11380 -241500,CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nncn2-c2ccccc2)c(=O)[nH]c1=O,0,0.093080826,23057 -241516,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.28631228,10053 -241530,COc1ccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.34782302,7233 -241532,Cc1cccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.21817502,14518 -241597,Cc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(C)c2)no1,0,0.110406205,22286 -241598,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.14655776,20029 -241606,CC(NC(=O)COC(=O)c1ccc(Br)o1)c1ccccc1,0,0.07117467,23685 -241610,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1,0,0.086359926,23308 -241613,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.44597748,4190 -241617,CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.23407935,13366 -241621,Cc1ccc(N2CC(C(=O)Nc3ccccc3OC(F)F)CC2=O)cc1,0,0.23537418,13248 -241625,O=C(O)c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Cl,0,0.09645807,22927 -241634,CC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17990485,17484 -241636,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.28770125,9978 -241638,COc1ccc(OCCOc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.43166313,4547 -241679,CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.13799183,20645 -241684,Cc1ccc(C)c(Sc2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)c1,0,0.26262364,11473 -241686,CCN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14350642,20274 -241712,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccc2)c(C)c1,0,0.08224255,23432 -241730,COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.1565508,19272 -241733,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.2111757,15059 -241739,CCOc1ccc(Br)cc1S(=O)(=O)NC1CCCC1,0,0.19969979,15922 -241767,Cc1cccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c1,0,0.31439015,8624 -241768,CC1CCCN(C(=O)CSc2nnc3ccccn23)C1,0,0.07793702,23548 -241771,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2,0,0.23990834,12942 -241789,COc1ccc(C(CNC(=O)c2ccc(OCc3ccccc3)cc2)N2CCOCC2)cc1,0,0.17779328,17659 -241790,CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.16358757,18752 -241793,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.33217445,7878 -241801,CC(Sc1ncccn1)C(=O)N1CCc2ccccc21,0,0.24508728,12608 -241827,CCOc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.37017968,6390 -241830,COc1cc2nc(CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)[nH]c(=O)c2cc1OC,0,0.3387113,7615 -241837,COc1ccccc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.22066991,14353 -241857,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.2969757,9471 -241859,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC,0,0.27346525,10799 -241866,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C,0,0.4106686,5111 -241885,O=C(COC(=O)c1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.19535537,16264 -241889,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.40052128,5427 -241890,CC1CC(C)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.11273937,22189 -241893,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.21719296,14590 -241894,COc1cc(C(=O)NCC(c2ccco2)N2CCCC2)ccc1OCc1ccccc1,0,0.18100132,17416 -241897,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.101710126,22712 -241901,Cc1ccc(N(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0,0.18556131,17051 -241905,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1,0,0.2444848,12652 -241913,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccc(-c2ccccc2)cc1,0,0.3809827,6042 -241935,Cc1ccccc1NC(=O)Cc1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1,0,0.19420433,16350 -241948,COc1ccccc1CNC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.169106,18329 -241952,Cc1c(NC(=O)COC(=O)/C=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.18521778,17075 -242011,Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)c1C,0,0.15465137,19420 -242025,O=C(O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.09977081,22791 -242028,CC1CCCCC1NC(=O)Cn1cnc2sccc2c1=O,0,0.10448888,22601 -242030,O=C(CCS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.41401133,5016 -242034,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=O)[nH]c1=O,0,0.14084424,20450 -242050,CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.104491845,22600 -242052,CN(C)CC(NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccccc1,0,0.27791473,10543 -242076,CN1C(=O)C(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.060170066,23856 -242089,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cnn(-c3ccccc3)c2n1,0,0.14213766,20355 -242099,CC(C)N1C(=O)C(=O)N(CC(=O)N(C)c2ccccc2)C1=O,0,0.13164346,21049 -242100,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C1CC1,0,0.09297112,23063 -242104,Nc1nc(COC(=O)CCC(=O)c2ccc(Cl)cc2)nc(Nc2ccccc2)n1,0,0.2988804,9386 -242106,CCN(Cc1cccs1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.15829945,19134 -242121,Cc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1C1CC1,0,0.12411598,21527 -242123,CCOc1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCCC1,0,0.18145595,17382 -242131,CC(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.11886338,21828 -242133,Cn1nc(C(=O)NNC(=O)c2ccccc2Br)c2ccccc2c1=O,0,0.3725162,6322 -242144,Cc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.30703366,8968 -242146,CC(=O)Nc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.17510927,17868 -242147,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32966673,7978 -242160,CC(C)N(C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccccc1,0,0.08072809,23476 -242162,O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.42052695,4822 -242171,COc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)cc1OC,0,0.11982882,21773 -242175,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)c1C,0,0.11847374,21852 -242176,CC1CCN(C(=O)CN2C(=O)C(=O)N(C)C2=O)c2ccccc2S1,0,0.048472796,23949 -242180,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26923215,11077 -242183,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)NCc1cccs1,0,0.1260376,21395 -242210,Cc1ccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C,0,0.20151003,15789 -242245,CCCN(C(=O)C(NC(=O)c1ccccc1)C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13331348,20944 -242255,CCCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.23026355,13643 -242262,Cc1cccc(OCC(=O)OCC(=O)N2CCCc3ccccc32)c1C,0,0.20344949,15641 -242269,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.22226442,14240 -242288,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10644575,22499 -242289,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cnccn1,0,0.204389,15566 -242295,CCCCN(C(=O)C1CC(=O)N(c2ccc(C)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.100335665,22770 -242297,Cc1ccc(C)c(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,0,0.30307555,9186 -242298,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2cccc(Cl)c2)C1=O,0,0.27542648,10684 -242319,CCOc1ccc(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCC1,0,0.20119381,15812 -242323,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccco1,0,0.1363101,20771 -242334,Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1,0,0.21939866,14442 -242346,O=S(=O)(c1ccc(SCc2ccc(Cl)cc2)nc1)N1CCCC1,0,0.19874474,15997 -242347,NC(=O)C1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.17050128,18216 -242351,Cc1ccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)NCc1ccccc1,0,0.29713407,9464 -242356,CN(C)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.17373759,17950 -242364,CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C(=O)C12CCCCC2,0,0.15885766,19092 -242367,Cc1ccsc1CN(C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.23297395,13460 -242380,CC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.2919377,9742 -242381,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(=O)[nH]c1,0,0.13025074,21130 -242383,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2o1,0,0.2836276,10222 -242389,Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.13851844,20607 -242392,Cc1nn(CC(=O)N(C)C2CCC(C)CC2)c(C)c1S(=O)(=O)N(C)C,0,0.16458395,18673 -242396,CN(Cc1ccccc1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.150023,19810 -242400,O=C(O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)ccc1O,0,0.17316946,17995 -242408,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)n1,0,0.0642671,23801 -242410,CN(C(=O)CSc1nnc(-c2ccccc2F)n1N)C1CCCCC1,0,0.11321216,22167 -242416,CC1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1,0,0.25907874,11691 -242422,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)C3CCCO3)c2)cc1,0,0.25091282,12199 -242448,CCCCNC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09717822,22896 -242451,CN1C(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C(=O)C12CCCCC2,0,0.11492652,22075 -242462,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccc1,0,0.1264168,21369 -242467,CC(C)(C)c1ccc(C(=O)CCC(=O)NCc2ccccc2)cc1,0,0.083275534,23400 -242470,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O,0,0.29443997,9606 -242491,Cc1noc(C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.12921554,21190 -242502,Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCC3)CC2)c1C,0,0.098404385,22844 -242506,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1Cl,0,0.14272164,20321 -242512,COc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1OC,0,0.35058662,7105 -242515,CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O,0,0.14837413,19916 -242516,CC(NC(=O)c1ccccc1Cl)C(=O)NCc1cccs1,0,0.16850086,18382 -242538,Cc1cccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)c1,0,0.23579945,13214 -242564,Cc1noc(C)c1CC(=O)Nc1ccc2c(c1)OCO2,0,0.16547076,18602 -242567,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.11364937,22141 -242569,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.13967189,20542 -242570,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.21251929,14964 -242588,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.16130981,18919 -242607,Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.20197262,15755 -242635,COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2F)c(=O)[nH]c1=O,0,0.15325983,19550 -242642,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(Cl)cc2O)cc1,0,0.2879875,9954 -242649,Cc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1C,0,0.12104472,21716 -242651,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(C(=O)O)cc1,0,0.15304929,19566 -242652,NCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c1,0,0.2774965,10569 -242655,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc12,0,0.3735444,6289 -242682,COc1ccc(NC(=O)CN(C)C(=O)C2CCCO2)cc1,0,0.18648991,16973 -242690,Cc1ccc(C(=O)NCc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.13427633,20893 -242695,COc1ccc(CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1OC,0,0.40639934,5240 -242696,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.23782864,13081 -242697,COc1cc(OC)cc(C(=O)NCC(=O)N2CCCCCCC2)c1,0,0.17666028,17741 -242734,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.0784768,23530 -242746,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.2718137,10904 -242747,CCCCC1CCC(C(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.11134133,22245 -242748,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1,0,0.19165042,16568 -242751,CCOc1ccc(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.33015507,7954 -242793,COc1cccc(NC(=O)CN(C)C(=O)CCSc2ccc(C)cc2)c1,0,0.1634969,18762 -242804,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.15544124,19359 -242837,Cc1ccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.23256668,13477 -242841,COc1ccccc1C(=O)NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.279621,10446 -242845,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.104555935,22599 -242848,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cn2ccccc2n1,0,0.15949762,19045 -242851,Cc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)c(O)c1,0,0.30656284,8995 -242852,CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O,0,0.06624487,23779 -242856,Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.09422926,23016 -242869,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1c(C)cccc1C,0,0.1722574,18069 -242873,O=C(COc1ccccc1)NCC(=O)N1CCCC(C(F)(F)F)C1,0,0.16642192,18545 -242875,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccc(CC)cc2)C1,0,0.19650997,16181 -242877,CC1CCC(NC(=O)c2cccn2C)CC1,0,0.2106911,15099 -242879,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.15677801,19258 -242906,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1OCC,0,0.18681122,16945 -242930,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(Cl)s1,0,0.14195448,20365 -242939,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCCC1,0,0.3539696,6974 -242945,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CC1CCCCC1,0,0.08026575,23491 -242962,Cc1ccc(-c2cn(CCN)c(-c3ccncc3)n2)cc1,0,0.46294102,3831 -242963,Cc1ccc(-c2cn(CCC(=O)O)c(-c3ccc(Cl)nc3)n2)cc1,0,0.54071957,2416 -242965,COc1ccc2c(C(=O)c3ccc(C)cc3)n(Cc3ccc(C(N)=O)cc3)[n+]([O-])c2c1,0,0.5528388,2240 -242967,COc1ccc(C2=NCCn3nc4ccccc4c32)cc1,0,0.6102452,1565 -242968,O=C(C[n+]1cccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1)c1ccccc1,0,0.21427777,14822 -242969,O=C(C[n+]1cccc(C(=O)N/N=C/c2ccc(Br)cc2)c1)c1ccccc1,0,0.2362058,13185 -242971,COCCNCc1ccccc1[N+](=O)[O-],0,0.2628495,11461 -242990,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.28215942,10306 -242992,CCN(C(=O)COC(=O)CCCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14169496,20379 -243006,Cc1ccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)cc1C,0,0.33435476,7786 -243008,COc1ccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.07474185,23612 -243024,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccccc1,0,0.17373687,17951 -243030,CC1CN(C(=O)c2cc(Br)c(Br)s2)CC(C)O1,0,0.22898717,13739 -243031,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(OCC(C)C)cc2)CC1,0,0.2759668,10656 -243036,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14463678,20179 -243041,CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(C)s2)CC1,0,0.113858774,22125 -243076,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.12958163,21166 -243094,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCc1c[nH]c2ccccc12,0,0.31087676,8781 -243096,COc1ccc(CCN2CC(C(=O)OC(C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC,0,0.16209792,18861 -243104,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(C)c2)N2CCOCC2)cc1,0,0.12573624,21420 -243117,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.084958054,23353 -243120,CCCCNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.12932906,21182 -243144,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC(C)(C)N1,0,0.12769863,21287 -243150,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.109643966,22328 -243185,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.1737656,17947 -243191,COc1ccccc1C(CNC(=O)c1ccco1)N1CCCC1,0,0.19887078,15986 -243196,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccco1,0,0.12608618,21392 -243199,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccc2c(c1)CCC2,0,0.2510393,12189 -243218,Cc1ccccc1C(=O)NCC(=O)OCC(=O)NC(C)C1CC2CCC1C2,0,0.08551043,23333 -243221,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccco1,0,0.3295904,7982 -243228,COCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.11632394,21979 -243239,CC(OC(=O)CC(C)c1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.15049396,19769 -243252,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.27089968,10960 -243256,Cc1ccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)nc1,0,0.32456604,8203 -243259,COc1cc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(OC)c1,0,0.15196575,19648 -243268,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.24602202,12553 -243277,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c2c1C,0,0.4137067,5023 -243285,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.29870614,9395 -243310,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1OC,0,0.26251176,11479 -243324,CCCCn1c(N)c(N(CCOC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.13596888,20794 -243326,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3)noc2C)cc1OCC,0,0.23119293,13577 -243329,CC(Sc1nc(N)cc(N)n1)C(=O)NCC1CCCO1,0,0.16951746,18292 -243336,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.18592048,17025 -243344,CCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.071152195,23686 -243355,CCOc1ccc2oc(C(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)c(C)c2c1,0,0.19424081,16346 -243359,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1,0,0.23496279,13283 -243362,COCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13830811,20622 -243363,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,0,0.16853502,18375 -243383,CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1,0,0.040493235,23979 -243394,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.08716291,23281 -243401,CCN(CC)c1ccc(C(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.39206252,5686 -243404,CCOc1ccccc1OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.22872773,13755 -243414,COc1ccccc1OCC(=O)NNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.17499746,17881 -243422,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccc1,0,0.16043204,18974 -243423,C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cc(C)cc3C)cc2C1=O,0,0.20899358,15200 -243429,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccccc1F,0,0.12805785,21265 -243438,Cc1cccc(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1C,0,0.17149341,18126 -243453,COc1ccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O,0,0.1287897,21215 -243462,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.11607286,21995 -243465,COc1ccccc1OCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14616045,20055 -243470,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCCC2=O)ccc1C,0,0.19651468,16180 -243476,O=C(OCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.13126639,21073 -243491,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1257101,21425 -243503,CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C1=O,0,0.18784371,16867 -243513,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.19032156,16681 -243514,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N3CCCCC3)c2)c1,0,0.23857222,13035 -243528,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccco3)c2)CC1,0,0.29579043,9528 -243530,COc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccco3)n2)cc1OC,0,0.25565955,11904 -243547,COCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11724951,21927 -243558,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.20495908,15516 -243562,O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCC(C(F)(F)F)C1,0,0.2986164,9399 -243573,COc1ccc(NC(=O)CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.06867499,23738 -243583,COc1cccc(CC(=O)OCC(=O)NC2(C#N)CCCC2)c1,0,0.16782333,18443 -243590,COc1ccccc1OCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.25696295,11831 -243591,CCCCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.054723583,23901 -243607,COCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.082710855,23419 -243613,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CC3C)CC2)c(C)c1,0,0.1203018,21750 -243622,CCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13841176,20613 -243638,CCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.14268757,20324 -243649,CC1CCc2sc(C(=O)NCC3CCCO3)cc2C1,0,0.21320902,14905 -243657,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.4159579,4965 -243659,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccncc1,0,0.17929213,17529 -243681,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.50538045,3038 -243682,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2OC)c1,0,0.18542282,17062 -243703,CCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11597568,22001 -243717,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.21451673,14802 -243718,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.30002978,9332 -243735,CCn1c2ccccc2c2cc(NC(=O)C(C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21,0,0.46389174,3809 -243743,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn2ccccc2n1,0,0.19037016,16676 -243745,CCc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.079947636,23500 -243747,COc1ccccc1C(CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCC1,1,0.20002165,15900 -243748,CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.24918933,12319 -243777,Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1C,0,0.24278305,12746 -243781,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)c1,0,0.23972087,12951 -243807,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1,1,0.08700292,23284 -243831,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.2768919,10606 -243835,Cc1noc(C)c1COc1ccccc1C(=O)NCCOc1ccccc1,0,0.4067226,5230 -243849,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.28774709,9975 -243853,CC1(c2ccccc2)NC(=O)N(CC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)C1=O,0,0.2063496,15400 -243872,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2c1C,0,0.595599,1734 -243875,CC(NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1,0,0.100795135,22749 -243915,CSCCC(NC(=O)c1ccco1)C(=O)NCC(c1ccccc1)N(C)C,0,0.12032695,21749 -243922,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCCCCC1,0,0.09254514,23076 -243962,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1cccc(F)c1,0,0.13120657,21077 -243963,COc1ccccc1C(CNC(=O)CNC(=O)c1cccc(Cl)c1)N1CCCC1,0,0.17245924,18046 -243969,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23464449,13314 -243972,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1,0,0.43243885,4525 -243975,CSCCC(NC(=O)c1ccco1)C(=O)N1CC(C)OC(C)C1,0,0.086480394,23303 -243980,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.4539962,4012 -243987,CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16799329,18423 -243989,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.33894765,7601 -243996,COCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19392791,16372 -244006,CC1CCCC(NC(=O)c2ccc3c(c2)OCCO3)C1C,0,0.14131488,20410 -244007,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4C#N)CC1)(C3)C2,0,0.1462531,20049 -244022,Cc1cccc(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.28508416,10128 -244031,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccccc2)cs1,0,0.2222165,14243 -244037,Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)coc2c1,0,0.22155085,14278 -244038,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.13190591,21032 -244047,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCCCC2)cc1,0,0.24433853,12668 -244048,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1,0,0.20099148,15824 -244064,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.07829635,23534 -244076,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.21413378,14838 -244099,Cc1occc1C(=O)NNC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.18463777,17121 -244112,CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cnc(C)cn1,0,0.16060871,18964 -244140,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)C1,0,0.16112351,18935 -244152,CCN(C(=O)COC(=O)CCOc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13747576,20685 -244156,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc(Cl)c3)CC2)c(C)c1,0,0.15139636,19692 -244171,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)C1COc2ccccc2O1,0,0.12154235,21683 -244178,Cc1ccc(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)cc1,0,0.3502604,7119 -244179,CCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16854154,18373 -244183,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.13319363,20949 -244196,CCN(C(=O)COC(=O)CSc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09066266,23149 -244198,CCN(C(=O)COC(=O)Cc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1426417,20325 -244202,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2ncsc2c1,0,0.27027076,10999 -244214,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.18967026,16729 -244226,COc1cc(C(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc(OC)c1OC,0,0.6550964,1119 -244240,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.1628318,18812 -244241,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccccc2Cl)c1,0,0.1907401,16638 -244242,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.21327567,14899 -244269,O=C(NCC(c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.09442293,23003 -244273,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.15375969,19504 -244276,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3F)CC2)c(C)c1,0,0.15085854,19738 -244279,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.20560007,15462 -244292,COCCN(C(=O)COC(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09062337,23150 -244293,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.22107351,14318 -244317,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CC2C)cc1,0,0.17403081,17935 -244320,CCCC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1,0,0.21112071,15063 -244323,CC(NC(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1,0,0.16270277,18816 -244324,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC2C)c(F)c1,0,0.17234634,18062 -244339,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1F,0,0.112263896,22208 -244363,Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2)s1,0,0.20000573,15901 -244426,O=C(COC(=O)Cc1cccc(F)c1)NCCc1ccccc1,0,0.099774964,22790 -244438,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.14198346,20364 -244449,CSc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.24495906,12613 -244450,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CC1,0,0.1251387,21458 -244467,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCCCC2)cc1,0,0.29084373,9795 -244473,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14126636,20416 -244479,COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1,0,0.19838539,16027 -244482,COc1ccc(NC(=O)CN(C)CC(=O)N2CCCCCC2)cc1,0,0.15789168,19173 -244483,CCOC(=O)c1cc(C#N)c(SC(C)C(=O)NC2CCCCC2)nc1C,0,0.18578419,17039 -244488,O=S(=O)(c1ccc(SCc2ccccc2)nc1)N1CCCCCC1,0,0.1539105,19488 -244492,COc1ccccc1-c1nnc(SCC(=O)NNC(=O)c2ccccc2F)n1C,0,0.22902304,13738 -244505,COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NC2CCC(O)CC2)cc1,0,0.16654557,18539 -244506,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13295035,20960 -244524,Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)cc1F,0,0.17129092,18151 -244532,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.084759906,23359 -244548,N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccccc1,0,0.1721341,18078 -244594,O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1ccc(Br)cc1,0,0.11096654,22260 -244616,CC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16912478,18328 -244618,Cc1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.20901269,15198 -244645,CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.22134002,14295 -244650,O=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(F)cc1,0,0.09419076,23018 -244651,O=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1,0,0.08659448,23294 -244670,Cc1ccc(CN2CC(C(=O)Nc3ncc(C)s3)CC2=O)cc1,0,0.3071352,8966 -244677,Cc1ccc(C)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.22333512,14172 -244700,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1,0,0.16038674,18977 -244702,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2N1,0,0.272698,10850 -244703,CC(C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O,0,0.11274836,22187 -244706,CCC(C)N(C(=O)COC(=O)CN=C1NS(=O)(=O)c2ccccc21)C1CCS(=O)(=O)C1,0,0.10306892,22656 -244709,Cc1cc(C(=O)COC(=O)Cc2ccc(Br)cc2)c(C)n1C,0,0.19859833,16009 -244714,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.170057,18246 -244734,CCOc1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1OCC,0,0.21328267,14898 -244742,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1CCCCC1,0,0.089008704,23210 -244753,CN(C(=O)COC(=O)c1ccc(Cl)s1)C1(C#N)CCCCC1,0,0.20456898,15551 -244762,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.11981238,21774 -244769,CCOc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.22669894,13914 -244771,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCC1,0,0.115377486,22043 -244785,Cc1cccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1,0,0.12220524,21637 -244787,O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.47236362,3646 -244839,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3)CC2)c1,0,0.1838542,17189 -244842,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccs1,0,0.17434818,17919 -244855,NC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.19515274,16279 -244860,O=C(Cc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.23322566,13438 -244870,O=C(OCC(=O)N1CCCC1=O)c1cc2ccccc2o1,0,0.062041797,23825 -244884,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(Cl)c1,0,0.6220185,1459 -244886,CCN(CC)c1cccc(OCC(=O)N2c3ccccc3CC2C)c1,0,0.42528805,4699 -244891,CC(C)CN(C(=O)CSc1ncnc2sccc12)C1CCS(=O)(=O)C1,0,0.07291837,23655 -244892,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1,0,0.22170861,14271 -244901,O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1,0,0.12519675,21456 -244909,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccccc1Cl,0,0.18814321,16848 -244916,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.4641851,3801 -244925,Cc1cccc(OC(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.2770516,10599 -244947,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(O)cc1,0,0.40187073,5382 -244957,O=C(COC(=O)Cc1cccc(F)c1)NC(=O)NC1CCCCC1,0,0.12107513,21711 -244961,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.2496488,12291 -244967,Cc1cc(C)cc(NC(=O)CCN2C(=O)CSc3ccccc32)c1,0,0.20482421,15531 -244986,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.12691838,21334 -244996,CN(C)C(CNC(=O)CCNC(=O)c1ccccc1Cl)c1ccco1,0,0.12873937,21225 -245014,O=C(Nc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.25829685,11741 -245023,Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c2)cs1,0,0.10040666,22767 -245025,Cc1ccc(CNC(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.24004641,12937 -245030,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.38524356,5895 -245055,COC(=O)c1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.16444682,18684 -245059,Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C,0,0.23315035,13446 -245060,COc1cc(NC(=O)C(C)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1,0,0.14558733,20105 -245072,O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14541657,20120 -245077,N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1,0,0.16961361,18284 -245083,COc1cccc(NC(=O)CN(C)C(C)C(=O)NC(=O)NC2CCCCC2)c1,0,0.102312416,22687 -245087,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C,0,0.58676994,1843 -245097,CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.055453453,23895 -245103,CCCCN(C(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccccc1,0,0.06443412,23797 -245104,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Cl)N2CCCCC2)cc1,0,0.40984672,5142 -245109,Cc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)o1,0,0.2604904,11599 -245117,NC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)C1,0,0.17010579,18240 -245120,CC(Sc1nnnn1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12777168,21283 -245128,COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc2c1OCCO2,0,0.3741606,6272 -245130,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1,0,0.0966728,22919 -245134,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.15797906,19163 -245161,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.16994071,18255 -245174,CN(Cc1ccco1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.20729528,15327 -245179,Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2cccs2)c1,0,0.21772884,14549 -245181,CN(C(=O)CSc1nnc(C2CC2)n1C)C1CCCc2ccccc21,0,0.112268515,22207 -245198,COc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,0,0.402573,5364 -245207,CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc(C)nc2sc(C)c(C)c12,0,0.1751546,17862 -245220,COc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09866462,22832 -245229,COc1cccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.1529206,19579 -245234,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc2nc[nH]c2c1,0,0.2775929,10564 -245235,CC(=O)Nc1ccc(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1,0,0.12530078,21445 -245239,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.5054705,3034 -245259,O=C(CCNC(=O)c1ccco1)Nc1nc2ccccc2s1,0,0.21339494,14893 -245269,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCC(=O)Nc1ccc(F)cc1,0,0.17734249,17701 -245276,COc1ccc(C(=O)NNC(=O)c2cc(C)nc3ccccc23)cc1,0,0.5360221,2492 -245283,O=C(CCCOC(=O)c1ccc(O)cc1O)c1ccccc1,0,0.2723351,10871 -245287,COc1ccccc1Nc1nnc(SCC(=O)NC2CC2)s1,0,0.16595405,18573 -245288,COc1ccc2c(CC(=O)NNC(=O)c3cccs3)coc2c1,0,0.26846606,11122 -245289,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.3039146,9141 -245300,Nc1nc(=S)c2[nH]cnc2[nH]1,0,0.3705271,6375 -245325,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1,0,0.15893194,19088 -245340,O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.11527348,22056 -245343,COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CC(c3ccccc3)OC4=O)CC2)cc1,0,0.44272724,4279 -245347,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.37728193,6161 -245354,COc1ccccc1C(C)NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C,0,0.14992753,19818 -245365,O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1,0,0.20267576,15703 -245378,CC(C)(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.11344809,22148 -245383,CC(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.10154683,22715 -245386,Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1,0,0.16531976,18613 -245394,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1,0,0.1301202,21142 -245399,O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.087260544,23275 -245407,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.19386187,16381 -245416,CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1cccnc1,0,0.12324215,21588 -245419,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.23052405,13622 -245421,COc1ccc(-c2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2C)cc1,0,0.4449951,4220 -245426,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccccc1C#N,0,0.19716264,16135 -245455,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.11941946,21796 -245466,COC(=O)c1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1,0,0.53066576,2568 -245474,Cc1cccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c1C,0,0.1746913,17898 -245477,Cc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)cc1C,0,0.2696261,11050 -245490,Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)c1C,0,0.38298228,5985 -245491,CC(Oc1ccc(Br)cc1)C(=O)NC1CCCCCC1,0,0.23458292,13322 -245492,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.097666174,22878 -245493,COc1cccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1OC,0,0.17613873,17783 -245499,C=CCn1c(C)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.13953595,20547 -245531,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c(C)c1,0,0.14311786,20296 -245533,Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1Cl,0,0.3807415,6050 -245571,NC(=O)C1CCCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1,0,0.15286168,19584 -245607,O=C(COc1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18329148,17236 -245614,COc1ccc(C(=O)COC(=O)c2cc(C)no2)c(OC)c1,0,0.088578664,23225 -245615,Cc1ccsc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.29179874,9746 -245617,O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.14617963,20053 -245635,O=C1CCc2cc(S(=O)(=O)NC3CCCCC3)ccc2N1,0,0.1671925,18499 -245638,Cc1cc(C)cc(-c2nnc(SCC(=O)NC3CC3)o2)c1,0,0.17611538,17785 -245655,CC(C)n1ncc2c(C(=O)Nc3ccc(C(N)=O)cc3)cc(C3CC3)nc21,0,0.3580461,6807 -245658,COc1ccc(CNC(=O)CCC(=O)c2ccccc2)cc1,0,0.08616323,23314 -245668,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.16850503,18381 -245671,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4nccc4C)cc3)c2)cs1,0,0.2547877,11962 -245697,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O,0,0.10611998,22518 -245708,O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCc2ccccc21,0,0.20882565,15208 -245724,CC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21854258,14495 -245735,CN(C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)C1CCS(=O)(=O)C1,0,0.11168852,22234 -245738,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.2226914,14216 -245740,COc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.40960643,5150 -245758,COc1ccccc1CN(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.093902834,23027 -245780,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.25920007,11684 -245782,CN(CC(=O)NCc1ccco1)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.18836984,16830 -245787,O=S(=O)(NCCOc1ccccc1F)c1cccc(Br)c1,0,0.16956902,18289 -245800,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(F)cc2)c1C,0,0.40688673,5226 -245805,CC(C)N1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.21782425,14545 -245811,CC1CCCCC1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.14442936,20199 -245815,COCCN(CCOC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.0671454,23758 -245818,COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1,0,0.52935326,2597 -245822,CC(c1ccccc1)N1CC(C(=O)N2CCCC(C(N)=O)C2)CC1=O,0,0.14325297,20288 -245837,O=C(O)/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.42852253,4629 -245839,CCOCCCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.26675725,11227 -245854,CC(C)N(CC(N)=O)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.08237555,23427 -245863,COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.1991641,15963 -245885,CCn1nc(C(=O)NNC(=O)c2cc(Cl)ccc2OC)c2ccccc2c1=O,0,0.39599308,5576 -245900,COc1cc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.58037955,1919 -245928,COC(=O)c1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.15678106,19257 -245929,CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.37449768,6258 -245958,Cc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.17034002,18224 -245960,Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.07073887,23694 -245961,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.1591447,19068 -245963,CC(Sc1ncn[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.20325834,15660 -245987,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1,0,0.41498184,4989 -246003,CC1CCCC(NC(=O)COC(=O)c2cccnc2Cl)C1C,0,0.08014241,23496 -246008,O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCCC1,0,0.08898692,23212 -246012,Cc1ccc(CNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.10165658,22714 -246018,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.26193348,11520 -246030,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.13114488,21080 -246037,O=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1,0,0.1546038,19424 -246044,CC(CNC(=O)CN(C)CC(=O)Nc1ccccc1Br)c1ccccc1,0,0.1521512,19637 -246052,Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.088430084,23233 -246075,CC1CCCC(NC(=O)COC(=O)c2ccc(Cl)nc2)C1C,0,0.07129335,23684 -246088,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)cc1)C2=O,0,0.17833187,17614 -246099,CC(NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O)c1ccccc1,0,0.14659287,20028 -246105,CCOc1ccccc1OCCCC(=O)Nc1cccc(-n2cnnn2)c1C,0,0.26687926,11214 -246106,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)nc1C,0,0.18340383,17225 -246108,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.07174292,23674 -246113,CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1,0,0.1588307,19094 -246117,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21852249,14499 -246122,COc1cc2ccccc2cc1C(=O)NC1CCCCC1,0,0.35637414,6872 -246125,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.24349155,12710 -246153,COc1ccc(NC(=O)CC2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1,0,0.20088294,15835 -246184,N#CC1(NC(=O)CSc2nncn2-c2ccccc2F)CCCC1,0,0.15012039,19797 -246189,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(Br)cc1,0,0.20419976,15581 -246221,CCc1noc(C)c1C(=O)OCC(=O)NC(C)c1ccccc1,0,0.20919865,15185 -246231,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.31503218,8598 -246244,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1C,0,0.24809459,12391 -246245,CC1CCCCC1NC(=O)COC(=O)/C=C/c1ccco1,0,0.13736176,20693 -246247,O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.38213265,6009 -246256,O=c1c2ccccc2ccc2ccccc12,0,0.64767855,1194 -246270,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)c(F)c2)C1,0,0.09804582,22863 -246297,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(OCc2ccccc2)cc1,0,0.20228413,15728 -246298,CC(C)n1ncc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21,0,0.3743777,6262 -246314,CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O,0,0.21686718,14620 -246333,O=C(CCC1CCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.21441834,14808 -246360,CCc1ccc(OCCNc2cc(N3CCNC(C)C3)ccc2[N+](=O)[O-])cc1,0,0.41789186,4907 -246365,O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1,0,0.63006204,1374 -246368,COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.2755396,10677 -246382,O=C(Nc1cccc(C(F)(F)F)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.10183416,22708 -246400,O=C(NOCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.21000913,15142 -246406,Cn1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.4244992,4715 -246437,COC(=O)c1ccn(CSc2c(F)c(F)cc(F)c2F)n1,0,0.21653448,14637 -246453,N#Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1Cl,0,0.21542956,14727 -246472,COc1cc(OC)cc(C(=O)Nc2ccn(C)n2)c1,0,0.30072743,9290 -246478,O=C(CNC(=O)c1ccccc1F)NCCc1ccccc1F,0,0.09512738,22976 -246496,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.16295992,18800 -246503,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccccc1,0,0.087758295,23259 -246508,Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.27657086,10627 -246536,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.28020707,10405 -246538,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)COc1ncnc2ccccc12,0,0.30802906,8925 -246577,CCC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.13618918,20783 -246591,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)c(OC)c1,0,0.13092355,21090 -246620,CC1(C)OC(C)(C)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O,0,0.2854352,10101 -246631,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13463452,20872 -246639,CCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.15544242,19358 -246653,O=C(CNc1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18075192,17436 -246666,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.18323372,17244 -246679,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(Cl)cc1,0,0.2992175,9371 -246709,O=C(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18799518,16858 -246710,COc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(OC)c1,0,0.27696353,10602 -246720,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.30468786,9100 -246732,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.2037271,15620 -246750,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1Cl,0,0.14972599,19828 -246758,Cc1cc(C)cc(NC(=O)COC(=O)CC2CCCC2)c1,0,0.11531722,22052 -246760,Cc1c(C(=O)NC(=S)N(Cc2ccccc2)c2ccccn2)cccc1[N+](=O)[O-],0,0.41921785,4870 -246773,COc1ccc(NC(=O)/C(N=Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)=C(\C)O)cc1,0,0.42086294,4807 -246774,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.26700145,11205 -246781,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.108629405,22392 -246789,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cccc(F)c1,0,0.16170819,18897 -246794,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)cccc2C)c1C,0,0.33587053,7733 -246795,O=C(NC(=S)Nc1ccc(O)cc1)C1CCCC1,0,0.47597542,3565 -246805,Cc1cc(C)n2nc(SC(C)C(=O)N(C)c3ccccc3)nc2n1,0,0.26860982,11113 -246807,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCCC2=O)cc1,0,0.14978278,19824 -246809,Cc1cccc(NC(=O)COC(=O)C(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1,0,0.05559381,23893 -246835,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccsc1,0,0.16906326,18335 -246840,COc1ccc2oc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)c(C)c2c1,0,0.48321298,3438 -246848,CCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1OC,0,0.22680607,13901 -246873,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)nc(C)n1,0,0.3231164,8268 -246882,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2)c1,0,0.39611566,5572 -246885,O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17228511,18067 -246907,N#CCCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1,0,0.0907417,23146 -246908,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1C,0,0.073919736,23636 -246955,O=C(c1ccco1)N1N=C(c2ccc(Br)cc2)CC1c1ccco1,0,0.5364316,2485 -246957,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.068534754,23741 -246970,CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.09042806,23163 -246976,COc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.07691241,23570 -246987,Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)s1,0,0.19945878,15939 -247008,N#CCCN(C(=O)COC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.22824477,13785 -247052,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1O,0,0.31500137,8599 -247054,CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1,0,0.11539529,22040 -247105,Cc1ccc(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1,0,0.1700507,18247 -247113,Cc1cccc(C(=O)NC(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1,0,0.107680365,22430 -247125,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NCc1ccccc1,0,0.27024344,11004 -247127,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1,0,0.23057307,13615 -247131,O=C(CCc1nc(-c2ccccc2)no1)NC1CCCCCC1,0,0.09758028,22880 -247152,COc1cc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OC(F)F,0,0.15479772,19406 -247166,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.2003082,15884 -247175,COc1ccccc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.26855722,11116 -247182,COc1cccc(CNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.29091132,9791 -247196,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccccc1,0,0.17123589,18154 -247208,CCOC(=O)/C=C1\SC(C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1,0,0.071790904,23672 -247209,NS(=O)(=O)c1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c1,0,0.33179623,7891 -247214,COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O,0,0.17927577,17534 -247222,O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)N1CCCC1,0,0.35047704,7110 -247224,Cc1occc1-c1nnc(SCC(=O)N2CCCCC2C)o1,0,0.20788139,15281 -247228,Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)c1,0,0.358177,6801 -247249,CC1CCCCC1NC(=O)COC(=O)c1cccn1C,0,0.0863784,23307 -247261,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2CC)cc1OCC,0,0.15207648,19639 -247270,CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1,0,0.2374825,13107 -247276,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1,0,0.22672406,13913 -247278,Cc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.23536085,13250 -247282,CCOc1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)CC1=O,0,0.16452573,18678 -247300,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c(C)c1,0,0.30976588,8831 -247310,O=C(COC(=O)c1ccccn1)NCc1ccc(Cl)cc1Cl,0,0.17266844,18031 -247313,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.2513245,12173 -247314,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.3182469,8474 -247315,O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27759832,10563 -247319,Cc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.12590523,21412 -247330,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.19093856,16622 -247333,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c1,0,0.065403104,23790 -247334,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c1C,0,0.19056147,16654 -247345,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.30707932,8967 -247346,CC(C)N(CCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O)C(C)C,0,0.22166653,14273 -247349,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.19279128,16466 -247353,CC(C)CCN(C(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1962874,16198 -247360,COCCN(Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.22864345,13760 -247381,O=C(CN(Cc1ccco1)C(=O)c1cccc(F)c1)Nc1ccccc1C(F)(F)F,0,0.21135221,15047 -247384,Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.11476883,22080 -247385,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ccccc1C(=O)O,0,0.10960711,22331 -247386,CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.09106264,23134 -247388,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccc(Cl)c1,0,0.29700488,9469 -247394,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.17818666,17626 -247397,O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.30089897,9277 -247399,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(C)C2CCN(C)CC2)cc1,0,0.34866574,7186 -247410,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCC1,0,0.08849239,23232 -247420,N#Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.17850454,17597 -247437,CCC(C(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.21095937,15074 -247446,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1Cl,0,0.08657249,23295 -247452,CCOc1ccc2oc(C(=O)OCC(=O)NC3CCCCC3)c(C)c2c1,0,0.15714085,19236 -247465,CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.043230012,23969 -247470,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26019925,11623 -247473,COc1ccc(Cl)cc1C(=O)NNC(=O)c1n[nH]c2ccccc12,0,0.5805058,1917 -247497,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.30869544,8887 -247498,COc1ccc(Cl)cc1NC(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.0853493,23338 -247518,CC(OC(=O)c1ccc(O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.30933988,8850 -247524,C=CCn1c(SCC(=O)N2CC(C)OC(C)C2)nnc1-c1ccncc1,0,0.11286218,22180 -247535,COc1ccc(C(C)(C)C)cc1NC(=O)CSc1ncn[nH]1,0,0.16548407,18601 -247551,CC(=O)c1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1,0,0.37741077,6155 -247555,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.11637053,21974 -247560,CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)C1CCS(=O)(=O)C1,0,0.091114394,23130 -247565,Nc1c(N(CCO)C(=O)c2ccccc2OCc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.33872366,7614 -247568,O=C(CNC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O,0,0.15335199,19541 -247577,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1,0,0.10417467,22614 -247579,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCOCC1,0,0.057700142,23879 -247584,CC(C)CC1NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O,0,0.08854545,23227 -247591,Cc1ccc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1,0,0.19244525,16500 -247620,COc1ccc(CCNC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.1046664,22590 -247629,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1,0,0.10720537,22458 -247636,COc1ccccc1N1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1,0,0.33435705,7785 -247637,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2)cc1,0,0.37432718,6265 -247644,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.10763057,22434 -247654,O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.124375306,21505 -247668,CC(C)CN(C(=O)COC(=O)CSc1ccc(Br)cc1)C1CCS(=O)(=O)C1,0,0.09550053,22961 -247679,Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)NCC1CCCO1,0,0.12726769,21314 -247694,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17759264,17681 -247697,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1,0,0.16229948,18846 -247716,Cc1ccc(OCC(=O)OCC(=O)Nc2cccnc2Cl)cc1C,0,0.17837283,17608 -247717,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1,0,0.09447383,23002 -247725,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.12754624,21296 -247736,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.09918579,22812 -247745,Cc1cc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.27027988,10998 -247747,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.18757842,16879 -247755,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1,0,0.25340274,12052 -247763,N#Cc1ccccc1OCC(=O)NNC(=O)CNC(=O)c1cccc(Br)c1,0,0.19712096,16138 -247769,Cc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1C,0,0.39871964,5493 -247774,O=C(CN1CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.04622185,23956 -247798,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(F)cc1,0,0.266863,11218 -247841,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1C,0,0.09044314,23160 -247847,O=C(Oc1cc(Cl)ccc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.19365609,16395 -247867,Cc1ccc(C)c(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1,1,0.29993427,9338 -247868,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21152121,15036 -247876,Cc1cc(C)cc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1,0,0.2648582,11339 -247886,COc1ccc(C)cc1NS(=O)(=O)c1ccc(Cl)nc1,0,0.4294887,4604 -247892,CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4O)CC3)c([N+](=O)[O-])c2)CC1,0,0.36121795,6678 -247893,Cc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1C,0,0.1589554,19085 -247898,CCC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.2450759,12609 -247913,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1,0,0.13415875,20899 -247926,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccccc1,0,0.22317003,14182 -247935,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.19492945,16297 -247943,CC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.19388708,16379 -247957,CCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.09125984,23122 -247974,Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.26273605,11464 -247994,NNC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.24752817,12423 -248022,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc(F)c1,0,0.11377131,22130 -248027,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cccnc2)c1,0,0.2160823,14680 -248044,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OC,0,0.15247795,19608 -248066,COc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC,0,0.4179861,4904 -248067,CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.14918965,19862 -248081,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1,0,0.23644614,13171 -248089,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1,0,0.17117032,18161 -248094,Cc1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1C,0,0.07936554,23509 -248098,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CNC(=O)Cc1ccccc1,0,0.12580666,21416 -248105,O=Cc1ccc(OCC(=O)N2CCc3ccccc32)c(Br)c1,0,0.2484503,12374 -248122,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2ccccc2n1,0,0.32738563,8083 -248125,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccncc1,0,0.45270416,4047 -248150,COCc1c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)oc2ccccc12,0,0.5709607,2027 -248157,Cc1ccc(C)c(SCC(=O)NC(=O)NC2CCCC2)c1,0,0.13304563,20957 -248160,CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2OCC)c(=O)[nH]c1=O,0,0.18443125,17146 -248162,CCOc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1,0,0.35151783,7064 -248180,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1,0,0.13736105,20694 -248181,Cc1cccc(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1,0,0.2634108,11424 -248187,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1,0,0.13434473,20892 -248202,CCn1nnc2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc21,0,0.23164542,13549 -248206,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.12526028,21449 -248207,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12571935,21422 -248225,CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])CC1,0,0.37580273,6216 -248233,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc1,0,0.38674802,5863 -248250,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2F)CC1,0,0.1849486,17097 -248271,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC1,0,0.31264392,8707 -248273,CCOc1ncccc1C(=O)OC(C)C(=O)NC1CCCCC1,0,0.11859597,21846 -248283,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.27086586,10962 -248290,COCCNc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.1679732,18425 -248297,O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1,0,0.23581362,13212 -248302,CCCCn1c(N)c(N(CC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.17130846,18149 -248325,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1C,0,0.52767116,2633 -248332,Cc1ccc(Nc2nc(N)nc(COC(=O)C3=COCCO3)n2)cc1,0,0.44167608,4314 -248378,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cccc(F)c1,0,0.14431208,20205 -248382,COCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(N)=O)c1C,0,0.17391971,17937 -248386,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1F,0,0.2694467,11062 -248408,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cccc(Br)c1,0,0.20453918,15554 -248419,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.26833546,11133 -248442,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.14168446,20381 -248447,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(C)C)c1,0,0.21227704,14992 -248456,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(OC)c(OC)c2)cc1,0,0.25717664,11814 -248466,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2OC)c1,0,0.5156922,2841 -248468,COc1cccc(CNC(=O)CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)c1,0,0.2629579,11454 -248477,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCc1c[nH]c2ccccc12,0,0.25364977,12042 -248482,COc1cccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1OC,0,0.1216748,21675 -248489,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.13866316,20597 -248490,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(CC)noc2C)c1C,0,0.3924786,5672 -248498,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccsc1,0,0.21457735,14795 -248500,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCCCC2)c1,0,0.09806549,22861 -248510,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14403497,20228 -248512,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.123983726,21532 -248526,CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)[nH]c1=O,0,0.20569324,15453 -248541,Cc1nc(SCC(=O)Nc2nccs2)c(C#N)c(C)c1C,0,0.5503575,2280 -248550,O=C(OCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.30693668,8976 -248553,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,0,0.11059604,22274 -248562,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O,0,0.12566477,21430 -248565,CN1C(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)C12CCCCC2,0,0.14601597,20065 -248566,CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.25390267,12027 -248588,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.16355167,18756 -248595,O=C(NNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1,0,0.50152314,3101 -248601,COC(=O)c1sc(NC(=O)COC(=O)C2CCC2)c(C(=O)OC)c1C,0,0.2091825,15188 -248605,O=C(CSc1ccc(Cl)cc1)NC(=O)NC1CCCC1,0,0.17889115,17565 -248640,Cn1c(SCC(=O)NC2CCCC2)nnc1C(F)(F)F,0,0.14569588,20094 -248664,CC(C)(C)C(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1,0,0.10584709,22530 -248694,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCOc1ccc(C)cc1,0,0.19180116,16553 -248704,CC(NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(Cl)cc1Cl,0,0.10798354,22412 -248712,COc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.20471804,15536 -248713,COCc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.20200509,15753 -248714,COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)cc1,0,0.23735502,13113 -248722,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.21783955,14543 -248735,COc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.22569802,13990 -248740,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)c(OC)c1,0,0.10885493,22372 -248752,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1,0,0.24355662,12704 -248757,Cc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1C,0,0.21934055,14446 -248761,CC(C)c1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.19935636,15948 -248767,CC1CCN(C(=O)COC(=O)CNC(=O)c2ccccc2F)CC1,0,0.11306513,22173 -248773,Cc1cccc(NC(=O)CNC(=O)Cc2ccc3c(c2)OCCO3)c1C,0,0.19827746,16040 -248775,CC(C)c1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.16207983,18864 -248781,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.15840489,19128 -248791,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.34827554,7204 -248803,O=C(NCC(c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.40266356,5361 -248817,N#Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.27644637,10631 -248821,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnccn2)c1C,0,0.1943839,16335 -248828,CCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14711209,20003 -248836,O=C(COc1ccc(Br)cc1Cl)NNC(=O)c1ccccc1,0,0.26312864,11442 -248843,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.11613506,21991 -248851,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.37187114,6335 -248862,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)c1cccs1,0,0.15185338,19655 -248877,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2ccsc2)cc1OCC,0,0.18205385,17348 -248886,COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2OC)cc1,0,0.43242458,4526 -248895,CC(Oc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12032784,21748 -248899,Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1C,0,0.17935094,17522 -248926,COc1ccccc1N1CC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)CC1=O,0,0.30269033,9207 -248932,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.123525485,21563 -248948,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1,0,0.13664241,20745 -248954,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.060654175,23846 -248956,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.0454671,23960 -248996,Cc1cc(C(=O)Nc2ccc(Br)cn2)sc1C,0,0.48777223,3365 -249006,CCOc1ccc(N2C(=O)c3ccccc3NC2(C)CC)cc1,0,0.31492087,8604 -249023,Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1,0,0.22862186,13763 -249030,COc1ccccc1NC(=O)CSc1nccc(-c2ccco2)n1,0,0.28430456,10190 -249031,O=S(=O)(NC1C2CC3CC(C2)CC1C3)c1ccc(F)cc1,0,0.30312723,9181 -249033,O=C(/C=C/c1ccc(F)cc1)N1CCc2ccccc2C1,0,0.6434847,1234 -249042,O=[N+]([O-])c1ccc(Cc2ccccn2)cc1,0,0.26039833,11607 -249045,O=C1C2CCCN2C(=S)N1c1cc(Cl)ccc1Cl,0,0.41060185,5114 -249046,Cc1nn(-c2ccccc2)c2[nH]c(=O)cc(C(F)F)c12,0,0.51376843,2881 -249054,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,0,0.1214713,21685 -249120,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC(C)O1,0,0.21014592,15129 -249126,CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1)C1CC1,0,0.11372528,22134 -249127,C=CCOc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1,0,0.2542622,12003 -249129,O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.2465173,12512 -249132,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.10278694,22671 -249148,COc1ccc(NC(=O)CNc2cc(C)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.22790167,13818 -249192,CC1CCCC(C)N1C(=O)COC(=O)COc1ccccc1C#N,0,0.21504524,14761 -249199,Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1,0,0.4825593,3452 -249200,Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C,0,0.23971933,12952 -249247,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.11860253,21845 -249253,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.17102565,18177 -249289,CCOCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.11788299,21885 -249309,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1,0,0.22399233,14117 -249312,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08062702,23477 -249317,N#Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.16117413,18930 -249318,COc1ccc2[nH]c(O)c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2c1,0,0.44281545,4276 -249319,CC(Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.22127788,14298 -249322,CC(C)(C)C1CCC(=NNC(=O)C2COc3ccccc3O2)CC1,0,0.3039614,9134 -249323,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCC(C(N)=O)CC1,0,0.10203592,22699 -249327,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(F)cc1,0,0.26341206,11423 -249346,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1OC,0,0.23283042,13466 -249365,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.19538964,16260 -249366,Cc1ccc(C(=O)NCC(=O)N(C)Cc2cccc(F)c2)s1,0,0.14454061,20188 -249379,CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1,1,0.098371096,22846 -249382,O=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1,0,0.14411032,20224 -249384,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccccc1Br,0,0.47901365,3509 -249385,Cc1ccnc2nc(C(=O)OC(C)C(=O)NCc3ccccc3)nn12,0,0.13336694,20940 -249392,CCOc1ccc(S(=O)(=O)NCC(=O)NC2CCCCC2)cc1,0,0.24616338,12541 -249430,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1C(=O)O,0,0.09274839,23072 -249438,Cc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.4670934,3745 -249448,O=C(Nc1ccc(N2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16872394,18361 -249452,CN(CCOc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1950491,16287 -249454,Cc1cc(NC(=O)C(C)SCC(=O)N(C)Cc2ccccc2F)no1,0,0.11660821,21965 -249467,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.14065705,20470 -249472,CC(C)c1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.2637043,11407 -249475,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1O,0,0.30254626,9211 -249485,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.16850606,18380 -249488,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O,0,0.082200006,23436 -249489,CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.12758176,21291 -249497,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.19392613,16374 -249509,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl,0,0.11578471,22015 -249511,Nc1c(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C1CC1,0,0.26063815,11592 -249527,COc1ccccc1C(CNC(=O)c1ccc(OCc2c(C)noc2C)cc1)N1CCCC1,0,0.42862344,4624 -249549,Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2oc1=O,0,0.28185487,10322 -249559,Cc1cccc(N2CCN(CC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)CC2)c1C,0,0.16324534,18779 -249568,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2Cl)CC1,0,0.25366777,12041 -249583,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F,0,0.18338217,17228 -249597,COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3cc(C)cc(C)c3)CC2)c1,0,0.24896027,12340 -249607,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc(C)ccc12,0,0.2499352,12272 -249614,Cc1ccc(OCC(=O)Nc2ccc(C)c(F)c2)c([N+](=O)[O-])n1,0,0.3092632,8854 -249616,CC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.14230931,20341 -249621,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.43748915,4404 -249633,COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1OC,0,0.11772076,21896 -249638,COC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.15581742,19325 -249648,CC(C)CCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16038868,18976 -249663,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(N2CCOCC2)cc1,0,0.14433897,20202 -249670,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.21680875,14625 -249673,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCN1CCOCC1,0,0.14372501,20253 -249675,CCOc1cc(C#N)ccc1OCC(=O)NNC(=O)CC1CCS(=O)(=O)C1,0,0.06951831,23724 -249683,CC(C)Nc1nnc(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1,0,0.14560391,20102 -249685,CCOc1ccc(S(=O)(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.28116027,10351 -249705,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3cccc(C)c3)CC2)cc1,0,0.21073636,15095 -249708,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.17958875,17505 -249728,COc1ccccc1CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.22289965,14201 -249733,O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc(F)cc1,0,0.18862921,16806 -249735,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.17084989,18190 -249736,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5835811,1881 -249738,CC1CCCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1,0,0.10139203,22718 -249740,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.16624884,18553 -249746,COc1ccc(C2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1OC,0,0.22677311,13904 -249765,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(C)c3ccccc3)CC2)cc1,0,0.11307499,22172 -249768,COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.30950266,8841 -249769,COc1ccccc1CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.15380527,19499 -249770,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc2ccccc2o1,0,0.10429656,22609 -249778,COc1cc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c(OC)cc1Cl,0,0.27929,10463 -249815,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2)n1,0,0.09699417,22902 -249854,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)cc1,0,0.16493317,18651 -249855,COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])cc1OC,0,0.08622345,23312 -249859,C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CCCCC1,0,0.14208403,20360 -249873,COc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.23890965,13004 -249897,CC1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NCC2CCCO2)c1,0,0.16976246,18271 -249904,O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1,0,0.3293655,7993 -249907,Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1C(C)C,0,0.09360544,23042 -249922,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.1788868,17566 -249928,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.33920732,7590 -249936,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)c1cccs1,0,0.16023695,18989 -249961,O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(Cl)cc1F,0,0.09974113,22792 -249975,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.4717048,3663 -249984,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.15358068,19522 -249986,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1,0,0.2254271,14003 -249996,CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.22182034,14266 -250023,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(OC)cc1,1,0.5208089,2765 -250024,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(N2CCOCC2)cc1,0,0.069513485,23725 -250028,COc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1OC,0,0.37032214,6384 -250036,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)cc1,0,0.14146075,20398 -250042,CCCn1c(N)c(C(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(=O)n(C)c1=O,0,0.23133485,13566 -250046,CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.21216263,14996 -250056,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1,0,0.057419356,23885 -250058,CCOc1ccccc1NC(C)C(=O)NC(=O)NC1CCCCC1,0,0.17925046,17536 -250062,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCc1ccccc1,0,0.13262829,20989 -250063,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)cc1,0,0.35739008,6830 -250069,Cc1cc(C)c(NC(=O)CNC(=O)CN(C)Cc2ccc(Br)s2)c(C)c1,0,0.30448955,9109 -250083,CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.15390044,19490 -250085,COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,0,0.1697702,18269 -250106,Cc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C,0,0.3442394,7386 -250114,Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.15754603,19203 -250118,CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.28364918,10220 -250127,CNc1snc(C)c1C(=O)OCC(=O)N(C)Cc1ccccc1,0,0.123415545,21572 -250129,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCc2ccccc21,0,0.17431818,17922 -250151,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1Cl,0,0.39670816,5560 -250165,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1,0,0.32737565,8084 -250173,Cc1ccccc1OCC(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19843628,16023 -250178,CCc1cccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1,0,0.18985952,16715 -250186,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1,0,0.21375588,14874 -250192,N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.09423301,23015 -250206,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.23112938,13584 -250208,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1,0,0.28834704,9929 -250220,CCOc1ccc(OCC(=O)OCC(=O)Nc2ccccc2C#N)cc1,0,0.17919661,17541 -250224,Cc1cccc(C)c1NC(=O)CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.24265726,12755 -250234,CCc1ccccc1NC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.22874473,13754 -250247,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.12812026,21260 -250260,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)C1CC1,0,0.16403905,18727 -250262,CCOc1ccc2oc(C(=O)OCC(=O)N3C(C)CCCC3C)c(C)c2c1,0,0.30922183,8859 -250269,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)nc1,0,0.33003047,7960 -250287,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CCCCC1,0,0.14122933,20417 -250298,Cc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1,1,0.30250245,9215 -250300,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc(OC)c1OC,0,0.3538857,6980 -250305,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1,0,0.18051684,17449 -250326,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.3059221,9028 -250342,CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2CC2)cc1,0,0.18172331,17371 -250358,CCOc1ccc(C(=O)NC(C(=O)N2CCC2)C(C)C)cc1,0,0.17138766,18141 -250379,O=C(NCCc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,0,0.23673807,13151 -250384,N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.19796035,16075 -250385,O=C(OCC(=O)c1ccc[nH]1)c1cncc(Br)c1,0,0.14727281,19998 -250390,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.16046438,18971 -250400,COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)oc2ccccc12,0,0.24660598,12503 -250408,COc1ccc(-c2nc(SC(C)C(=O)NC3CC3)n[nH]2)cc1,0,0.32401428,8229 -250417,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.28461635,10162 -250429,O=C(OCC(=O)N1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.18339679,17226 -250433,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1C,0,0.10755775,22439 -250455,Cc1cc(C(=O)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)o1,0,0.4829202,3444 -250481,CC(C)Cn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.3018622,9240 -250496,CCN(CC(=O)NC(=O)NCc1ccccc1)CC(=O)Nc1cc(Cl)ccc1C,0,0.22657537,13925 -250502,Cc1ccc(-n2nc(C)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)n2)c(C)c1,0,0.34289506,7439 -250505,CCOc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.2798157,10438 -250514,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cn1,0,0.2721733,10880 -250536,CC(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.07762085,23557 -250550,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccs1,0,0.25233203,12112 -250556,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.2012408,15808 -250577,CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cccc(Cl)c1,0,0.2729514,10835 -250581,C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.25969073,11656 -250582,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)c1,0,0.23054364,13619 -250598,Cc1ccccc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.23638047,13175 -250600,Cc1ccc(C2=NN(C(=O)CSc3nnnn3C)C(c3ccco3)C2)cc1,0,0.32653862,8116 -250605,Cc1cc(Br)ccc1SCC(=O)NNC(=O)c1ccco1,0,0.11370467,22136 -250608,Cc1ccc2c(c1)CCCN2CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28352126,10229 -250610,CCCn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O,0,0.09998639,22784 -250618,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl,0,0.051639102,23926 -250626,Cc1ccc(CN(C)C(=O)CSc2nnc3n2CCCCC3)c(C)c1,0,0.04156906,23975 -250665,COc1cc(OC)cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.36769482,6457 -250672,O=C(O)c1ccn(CSc2cc(Cl)ccc2Cl)n1,0,0.16843079,18388 -250674,COc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1OC,0,0.6483868,1181 -250675,CN1CCN(C(=O)c2cc3ccccc3cc2O)CC1,0,0.39734185,5543 -250692,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1C,0,0.2064215,15395 -250706,Cc1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)no1,1,0.4374647,4407 -250717,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.23119207,13578 -250723,O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc(N2CCCCC2)cc1,0,0.15910827,19072 -250724,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.28625903,10057 -250742,CC(=O)c1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.1490628,19869 -250749,COc1ccccc1C(=O)NCC(=O)NCCC(c1ccccc1)c1ccccc1,0,0.20649867,15388 -250766,CC1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC(C)O1,0,0.25809917,11755 -250775,Clc1cc2cccnc2c2ncccc12,0,0.7158936,674 -250787,CCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.23026355,13644 -250793,CC(=O)c1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1,0,0.11451016,22096 -250795,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCCC2)c1,0,0.17271869,18028 -250803,CCc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(OC)cc1,0,0.2134943,14887 -250811,COc1cc(C(=O)OCC(=O)N2CCCC2)cc2c1OCCO2,0,0.12266465,21617 -250833,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14848539,19908 -250836,CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1C(C)C,0,0.3084233,8903 -250840,Nc1c(N(Cc2ccccc2)C(=O)CCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.27818048,10525 -250858,CC(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N1C(=O)C2CC=CCC2C1=O,0,0.22189309,14258 -250860,NS(=O)(=O)c1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.45013756,4096 -250862,COc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCCC1,0,0.22634128,13938 -250876,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCCC1,0,0.14950526,19841 -250879,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1,0,0.26339525,11425 -250880,CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.18940093,16746 -250881,O=C(CCNC(=O)c1ccc(Cl)cc1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.09524301,22969 -250894,Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1,0,0.1037663,22627 -250901,CC(OC(=O)C1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.12877809,21217 -250905,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCCCO2,0,0.2554617,11917 -250909,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)cc1F,0,0.18869305,16797 -250923,COc1ccc(CNC(=O)COC(=O)c2cc3ccccc3o2)cc1,0,0.1768342,17729 -250925,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(F)c1,0,0.076670736,23580 -250935,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCNC2=O)c1,0,0.18851575,16816 -250954,COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCCCC2)cc1,0,0.1938953,16376 -250963,COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)NCc2ccco2)CC1,0,0.2842872,10193 -250966,CC1CCN(c2ccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.16192336,18880 -250969,COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.14623624,20050 -250970,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cn1,0,0.24349155,12711 -250976,N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1,0,0.1678508,18438 -250995,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.5313108,2558 -251001,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.18735017,16901 -251012,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.193909,16375 -251015,CC1(NC(=O)/C=C/c2nc3ccccc3s2)CCS(=O)(=O)C1,0,0.4679129,3734 -251018,CCOc1cc(C(=O)Nc2cc(OC)cc(OC)c2)ccc1OCC(=O)N1CCOCC1,0,0.15974025,19032 -251032,CCC(=O)c1ccc(OCC(=O)N(CC)CC2COc3ccccc3O2)cc1,0,0.22068474,14352 -251061,CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.07788466,23550 -251072,CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-n3nc(C)cc3C)cc2)CC1,0,0.6478642,1191 -251076,CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1CCCCC1,0,0.050801322,23934 -251077,CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.13539012,20833 -251085,COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.20375028,15618 -251090,CC(C)(C)c1ccc(C(=O)NCCC(=O)NC2=NCCS2)cc1,0,0.15050673,19768 -251098,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F,0,0.58386546,1878 -251122,CN(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.07341567,23650 -251125,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.22340268,14167 -251131,COc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OC,0,0.080332644,23488 -251138,O=C(Cn1ccc(C(F)(F)F)n1)NNC(=O)c1ccco1,0,0.147736,19964 -251150,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.32547542,8159 -251195,COc1ccc(C)cc1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.1430944,20298 -251196,Cc1ccc(CNC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.33162716,7896 -251200,COc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.6221187,1458 -251217,Cc1ccsc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.19950381,15938 -251235,CCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13496155,20859 -251240,O=C(CNS(=O)(=O)c1cccc(F)c1)OCC(=O)N1CCCC1=O,0,0.0647913,23794 -251245,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)CC1,0,0.07399588,23634 -251256,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCCC2)cc1,0,0.24687259,12485 -251268,Cc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.14630462,20047 -251277,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.2946283,9596 -251279,COc1ccc(Nc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)s2)cc1,0,0.12404301,21530 -251283,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15664515,19266 -251285,CC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.16404246,18726 -251289,CC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.283804,10214 -251297,CCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11213183,22214 -251303,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1287368,21226 -251338,COc1ccccc1C(=O)NCCC(=O)N1CC(C)OC(C)C1,0,0.13702893,20719 -251359,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1ccc(C)c(S(=O)(=O)N4CCCCCC4)c1)(C3)C2,0,0.18323414,17243 -251373,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,0,0.11427279,22105 -251384,CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2=COCCO2)cc1,0,0.46567324,3769 -251392,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1,0,0.15096939,19728 -251409,CCOc1ccc(NC(=O)CN(C)C(=O)c2sccc2-c2ccccc2)cc1OCC,0,0.26322222,11434 -251421,O=C(CCNS(=O)(=O)c1ccccc1F)NC1CCCCCC1,0,0.12482339,21479 -251429,O=C(Nc1ccccc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,0,0.18210362,17343 -251432,Cc1ccccc1C(=O)N1CCC(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1,0,0.15800393,19161 -251460,Cc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccc(Cl)c1,0,0.18711697,16921 -251480,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCSC)CC1,0,0.12271309,21615 -251502,CCOc1cc2c(cc1OCC)CN(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)CC2,0,0.22048882,14368 -251528,COc1ccccc1CNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O,0,0.10827124,22399 -251533,O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10869353,22383 -251537,CC1CN(C(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)CC(C)O1,0,0.28680587,10025 -251551,CCN(C(=O)COC(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22050141,14366 -251560,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c1,0,0.17930648,17525 -251566,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC(C)C2CC3CCC2C3)cc1,0,0.10504602,22565 -251578,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C,0,0.26220354,11497 -251587,COc1ccc(C(CNC(=O)c2ccc(N3CCCC3=O)cc2)N2CCCC2)cc1,0,0.17330079,17985 -251594,Cc1nn(CC(=O)N(C)C)c(C)c1S(=O)(=O)N1CCOCC1,0,0.1634307,18767 -251607,COc1cccc(OC)c1C(=O)OCC(=O)N1CC(C)CC(C)C1,0,0.087391905,23273 -251614,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1OCC,0,0.22049792,14367 -251622,CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.34752366,7247 -251668,COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1[N+](=O)[O-],0,0.12632519,21377 -251672,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)cc2)C1,0,0.11910818,21811 -251676,Cc1csc(SCC(=O)Nc2ccc(C)c(F)c2)n1,0,0.19010673,16697 -251680,COC(=O)c1cc(Br)ccc1NC(=O)CSCc1c(C)noc1C,0,0.09047641,23157 -251706,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NNC(=O)c1ccccc1F,0,0.45800826,3933 -251719,O=C(NNC(=O)C1CCC1)c1cccc(Cl)c1,0,0.13671619,20740 -251720,COc1ccc(CCNC(=O)c2oc3ccccc3c2C)cc1,0,0.43910784,4371 -251730,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.2655001,11292 -251733,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl,0,0.17614761,17782 -251753,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCN(c2cccc(Cl)c2)CC1,0,0.23017532,13654 -251755,COc1ccc(CCNC(=O)COC(=O)C2CC2C)cc1,0,0.16102354,18938 -251757,N#Cc1cccc(S(=O)(=O)NCCOc2ccccc2F)c1,0,0.2331107,13450 -251762,COc1ccc(CC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.27837527,10514 -251767,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.16388239,18737 -251771,COc1ccc(CCN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.19782817,16081 -251793,Cc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(Cl)c1,0,0.46518853,3777 -251825,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.1694404,18303 -251826,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.13999778,20519 -251835,CCN(CC)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.12058308,21735 -251840,Cc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.37310547,6310 -251847,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)cc1Cl,0,0.1982461,16044 -251857,Cc1cc(C(=O)OCC(=O)NC2CC2)ccc1[N+](=O)[O-],0,0.09420842,23017 -251879,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.18470725,17115 -251890,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21,0,0.116267174,21985 -251899,Cc1nnc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)s1,0,0.06589684,23782 -251903,NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.123119384,21598 -251916,N#Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.20092405,15832 -251923,CCOc1ccc(NC(=O)CCc2c(C)noc2C)cc1OC,0,0.22478959,14053 -251933,CS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.08016598,23495 -251944,CC(=O)Nc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.10783897,22424 -251948,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.35432005,6953 -251949,CC(OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.26234937,11488 -251950,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCCc2ccccc2)c1C,0,0.19759575,16096 -251951,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCCc2ccccc2)cc1,0,0.12287275,21607 -251958,Cc1cc(C)c(NC(=O)CCc2c(C)noc2C)c(C)c1,0,0.39161158,5706 -252010,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccccc1-c1ccccc1,0,0.46739084,3740 -252011,O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.21255493,14963 -252017,Cc1cc(OCC(=O)Nc2ccccc2C)no1,0,0.21431346,14818 -252018,COc1ccc(CCN(C)C(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OC,0,0.41202912,5069 -252019,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(F)cc3)c2)CC1,0,0.084707394,23363 -252037,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1C(C)=O,0,0.16923754,18319 -252053,CCOc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.31616527,8553 -252066,Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1CC1CCCO1,0,0.15772228,19189 -252075,CCCCN(C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11009652,22306 -252088,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1NC(C)=O,0,0.17732286,17703 -252127,Cc1ccc(S(=O)(=O)CCC(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.31954873,8414 -252135,CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)o2)c1C,1,0.16662654,18534 -252153,COCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09984696,22788 -252166,CCN(CC)C(CNC(=O)CSc1nnnn1-c1c(C)cccc1C)c1ccco1,0,0.099499755,22800 -252167,COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1S(=O)(=O)NC1CC1,0,0.20731191,15324 -252173,CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.28277814,10278 -252174,O=C(CN1CCCC1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1,0,0.16679275,18518 -252175,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CCCC1)C1CCS(=O)(=O)C1,0,0.16420764,18711 -252181,O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.13881306,20587 -252206,CC1CN(C(=O)c2ccccc2OCc2ccccc2Cl)CC(C)O1,0,0.27066556,10974 -252219,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccnc1Cl,0,0.17610244,17787 -252231,CC(=O)NCc1ccc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1,0,0.10541512,22548 -252236,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)noc2C)c1C,0,0.3094507,8843 -252238,CCc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.14139935,20407 -252245,Cc1ccc(C(=O)NNC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.17140259,18138 -252256,CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13062115,21111 -252271,Cn1cnnc1SCC(=O)Nc1ccc2ccccc2c1,0,0.14003506,20514 -252274,Cc1ccc(OC(C)C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.35124686,7067 -252281,CCCN(C(=O)c1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19056918,16652 -252282,CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.11630047,21982 -252287,COc1ccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1,0,0.17509672,17871 -252292,CCc1ccccc1Nc1nc(N)nc(COC(=O)c2c(C)noc2C)n1,0,0.49264926,3278 -252294,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)CC1,0,0.21413206,14839 -252298,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)cc1,0,0.2513361,12171 -252319,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1Cl,0,0.29000103,9839 -252364,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(OCc3ccccc32)O1,0,0.20692812,15357 -252369,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1,0,0.21505223,14757 -252396,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccccc1Br,0,0.15602706,19311 -252406,COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])cc1OC,0,0.20636526,15398 -252418,Cc1c(C(=O)OCC(=O)NCc2ccco2)oc2ccccc12,0,0.32566956,8151 -252437,Cc1cccc(C(=O)NCCC(=O)NCc2ccccc2Cl)c1,0,0.14960228,19837 -252441,CCCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12435091,21508 -252444,CC(C)CN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1256952,21426 -252447,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.19890139,15983 -252450,COc1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1Cl,0,0.14394401,20235 -252474,CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)NC(C)(C)C1=O,0,0.21550697,14721 -252476,CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O,0,0.13530187,20840 -252482,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.3328929,7851 -252507,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccco2)c1,0,0.1326696,20986 -252523,CCc1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.1264764,21366 -252551,Cc1ccc(NS(=O)(=O)c2ccc(Cl)nc2)c(C)c1,0,0.37593716,6208 -252557,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccccc2F)CC1,0,0.30154428,9251 -252570,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c(O)c1,0,0.21185935,15006 -252571,Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OC(C)C(=O)N(C)C1CCCCC1,0,0.22942652,13713 -252573,CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.2556317,11907 -252582,COc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.1958046,16233 -252584,O=C(OCC(=O)N1CCCCCC1)c1cnc(Cl)c(Cl)c1,0,0.08297479,23406 -252589,COc1cccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1OC,0,0.30592883,9027 -252607,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1,0,0.22411749,14108 -252621,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C(C)Oc1cccc(Cl)c1,0,0.3046514,9101 -252625,COc1ccccc1CN(C)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.072475985,23661 -252639,Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)cc1C,0,0.19047704,16663 -252647,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CCS(=O)(=O)C1,0,0.11448215,22098 -252660,O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09400244,23024 -252672,CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.048534907,23948 -252679,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.123359054,21578 -252681,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1,0,0.22277553,14209 -252684,O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.15715231,19234 -252686,CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1,0,0.23397385,13377 -252692,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.3586916,6773 -252694,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.24228516,12785 -252714,C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc(C)c([N+](=O)[O-])c1,0,0.6032016,1643 -252715,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.10101708,22736 -252724,O=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1,0,0.2833774,10239 -252730,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.05747314,23883 -252739,Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.18432109,17159 -252743,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccc(C)cc3)nc2-c2cccc(OC)c2)cc1OCC,0,0.34686232,7278 -252747,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.20710282,15344 -252772,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl,0,0.3467365,7286 -252779,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.068906784,23734 -252816,CC(C)Cn1c(SC(C)C(=O)NCC2CCCO2)nc2ccc(Cl)cc2c1=O,0,0.17988984,17486 -252825,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.16946222,18300 -252831,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccncc1,0,0.22350492,14155 -252848,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.14401813,20230 -252855,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC1,0,0.10796965,22414 -252857,COc1ccc(OC)c(S(=O)(=O)NCC(=O)NC2CCCc3ccccc32)c1,0,0.26316386,11440 -252868,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.25742227,11801 -252873,O=C(CCC(=O)c1cccs1)NNC(=O)c1ccc(Cl)cc1,0,0.0906649,23148 -252891,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,0,0.087243624,23277 -252897,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.17199415,18091 -252904,COCCN(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11022817,22298 -252922,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2cccs2)CC1,0,0.20660019,15380 -252925,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.23662433,13157 -252937,CC(=O)c1ccccc1NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.24376298,12696 -252943,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09755408,22881 -252972,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.11995727,21766 -252986,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12573256,21421 -252996,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.13768157,20669 -253009,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccccc1C(C)C,0,0.17213607,18076 -253036,CC1CN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.1830045,17264 -253044,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.21265835,14951 -253047,O=C(COC(=O)COc1ccc(Cl)cc1Br)NCCC1=CCCCC1,0,0.13404867,20905 -253089,COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.3758636,6210 -253093,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)c1ccc(F)cc1,0,0.13114157,21081 -253111,Cc1cccc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c1,0,0.20664555,15376 -253117,CC1(C)Cc2cccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2O1,0,0.22274877,14211 -253119,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.2052119,15497 -253128,O=C(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17833516,17612 -253129,CCc1cc(C(=O)N(CC)CC(=O)Nc2ccc(OC)cc2)sc1C,0,0.31040978,8809 -253142,COCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13651514,20759 -253150,COc1ccc(NC(=O)CN(C)C(=O)c2oc3c(ccc4ccccc43)c2C)cc1,0,0.5522098,2254 -253156,CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)N(C)C)c1C,0,0.2006956,15854 -253194,CCc1noc(C)c1C(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,0,0.61750466,1490 -253204,C=CCN1C(=O)C(CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1,0,0.47577858,3570 -253227,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(C(=O)c4ccco4)CC1)(C3)C2,0,0.14539805,20123 -253229,CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.109601334,22332 -253232,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CSc1ccc2c(c1)OCCO2,0,0.16677499,18519 -253247,CCCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1=O,0,0.25822762,11746 -253251,CNC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1,0,0.13198149,21027 -253273,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccccc2O)CC1,0,0.09635175,22933 -253278,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.17347558,17969 -253280,COc1cc(C(=O)OC(C)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07576779,23592 -253304,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.22617947,13956 -253334,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2CCCC2)C1=O,0,0.19284466,16461 -253354,Cc1cnc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)s1,0,0.2478906,12406 -253364,CN(C(=O)CSc1ncnc2ccccc12)C1CCS(=O)(=O)C1,0,0.06838151,23745 -253372,C[C@@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.51313674,2889 -253373,C[C@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.34312046,7429 -253376,Cc1ccc(-c2csc(NCCn3c(-c4ccncc4)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.5969239,1717 -253387,CCN1C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.4027232,5359 -253405,CCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCC,0,0.25782916,11778 -253419,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cccc(C(F)(F)F)c2)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.30875507,8882 -253428,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCCO)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.13504961,20854 -253447,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.29730377,9454 -253465,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2ccccn2)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.14117315,20425 -253476,CNC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.51412004,2874 -253481,c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CC2CCCCC2)cc1,0,0.21790072,14537 -253494,C[C@@]12C(=O)Nc3ccc(Cl)cc3C(=O)N1[C@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,1,0.8480525,151 -253497,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Cl)cc3C(=O)N12,1,0.8480525,152 -253498,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)c(F)cc3C(=O)N12,1,0.7697907,401 -253525,Cc1cc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)no1,0,0.16442265,18687 -253526,CC(OC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.12083888,21725 -253538,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.3084642,8899 -253547,CCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21743853,14566 -253583,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)cc1,0,0.27641913,10633 -253584,COCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15052177,19766 -253587,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.24914055,12325 -253605,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1c(=O)oc2ccccc21,0,0.12800008,21268 -253614,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O,0,0.13891985,20578 -253625,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])o3)CC2)c(C)c1,0,0.06205344,23824 -253628,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.30874547,8883 -253630,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1666486,18531 -253641,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.147294,19996 -253666,Cc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1,0,0.16653435,18540 -253668,O=C(NNC(=O)c1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2980389,9424 -253671,O=C(/C=C/c1cccc(Br)c1)NNC(=O)c1ccncc1,0,0.4430247,4270 -253681,Cc1cc(C(=O)N2CCC(C(N)=O)CC2)c(C)o1,1,0.2346652,13309 -253684,Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.16011198,18999 -253719,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.25206703,12126 -253723,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.357925,6813 -253749,Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.4028674,5353 -253752,Cc1ccccc1-c1cc(C(=O)NCC2CC2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.37222755,6327 -253759,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1,0,0.59457946,1743 -253772,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@]4(OC(C)=O)C[C@@]3(CCC21)CC4=O,0,0.25433576,11994 -253780,CCCCNC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,0,0.23698743,13137 -253783,CC(C)(C)CNC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,0,0.23126416,13571 -253797,COc1ccc(F)cc1-c1nc(N)nc(N)n1,0,0.5060951,3021 -253802,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCC(C)C)c(C)o2)c1,0,0.09940661,22806 -253805,CN(C)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14994377,19817 -253806,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCN1CCCC1,0,0.09051752,23156 -253817,COc1ccc(C(=O)NCC(=O)NC2=NCCS2)cc1,0,0.18612923,17001 -253868,Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)o1,0,0.4064105,5239 -253870,CCCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,0,0.4220075,4776 -253875,COc1cccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)c1,0,0.5279732,2625 -253893,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.15431042,19450 -253894,Cc1ccc(S(=O)(=O)n2ccnc2)cc1C,0,0.1898018,16718 -253906,CCOCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.49391735,3246 -253917,CCCC1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.3069529,8972 -253921,CCC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O,0,0.15284911,19587 -253923,Cc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.3033699,9172 -253930,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.45340112,4034 -253976,CC(c1ccccc1)C(CC(=O)O)C(=O)NC1CCCCC1,0,0.10145813,22717 -253995,CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2260464,13970 -254003,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.22120237,14303 -254066,CC1c2[nH]c3ccccc3c2CCN1S(C)(=O)=O,0,0.3232882,8261 -254076,CC1CCCCC1NC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.27589455,10661 -254077,C=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23549855,13241 -254090,Brc1ccc(-c2nnc3sc(CNC4CCCC4)cn23)cc1,0,0.28049004,10388 -254100,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccc2)CC1,0,0.18726571,16907 -254103,CN(C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.15172683,19664 -254111,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)ccc21,0,0.28401628,10202 -254114,CCCCCCSc1cc(C)nc2ncnn12,0,0.16436256,18693 -254138,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1,0,0.418629,4881 -254170,CC1Cn2c(nnc2-c2cccc(Cl)c2)S1,0,0.17715883,17707 -254185,COc1cccc(CNC(=O)Cn2c(=O)oc3ccccc32)c1OC,0,0.14129128,20412 -254186,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1,0,0.2848011,10145 -254193,CCOc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.22538972,14009 -254199,Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)o1,0,0.32781795,8064 -254201,CC1CCCCN1S(=O)(=O)c1coc(C(N)=O)c1,0,0.20310241,15669 -254214,CC1CCCN(S(=O)(=O)c2coc(C(N)=O)c2)C1,0,0.1730158,18007 -254234,Nc1nc2n(n1)C(c1cccc(Br)c1)CC(c1ccc(F)cc1)N2,0,0.2591915,11685 -254238,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1,0,0.13385251,20911 -254266,COc1ccc(N2C(=O)CC(c3ccc(OC(C)C)cc3)C2=O)cc1,0,0.33927986,7587 -254287,COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC,0,0.27506024,10707 -254295,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCOCC1,0,0.08475388,23360 -254330,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1Cl,0,0.61059654,1562 -254334,Fc1cc(Br)ccc1Nc1nc2ccccc2n2nnnc12,0,0.49140733,3301 -254343,CCc1ccc(N2CC34C=CC(O3)C(C(=O)OC)C4C2=O)cc1,0,0.15801284,19158 -254354,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1OCC,0,0.2005487,15868 -254365,CCCc1cc(C(=O)NCCc2ccccc2)no1,0,0.28074378,10371 -254374,CCOc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1OC,0,0.27630386,10642 -254413,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)Cc3ccco3)ccc21,0,0.26106274,11563 -254421,COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1,0,0.4323384,4530 -254458,CCN(CCN(C)C)C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2,0,0.16343977,18766 -254488,CCn1ccnc1C(O)c1cccc(OC)c1OC,0,0.33714762,7676 -254504,COc1cc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc(OC)c1,0,0.1998336,15915 -254528,COc1cccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1,0,0.35853451,6780 -254554,Cc1cc(NCc2ccco2)nc2cc(O)ccc12,0,0.58423096,1876 -254574,CCC(C)[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O,0,0.24506384,12610 -254576,COc1cccc(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)c1,0,0.29755938,9444 -254585,COc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.44961435,4107 -254603,COc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)c(OC)c1,0,0.17161544,18118 -254610,CC12C(=O)N(c3cccc4cccnc34)C(=O)C1C1C=CC2C1,0,0.3975672,5534 -254628,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,0,0.10633036,22505 -254639,COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC,0,0.3598978,6730 -254680,COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1,0,0.40383825,5312 -254692,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1,0,0.2757487,10670 -254712,COc1ccc(Nc2nc(N)nc(CN3CCC(Cc4ccccc4)CC3)n2)cc1,0,0.5318557,2546 -254718,CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2,0,0.32363084,8248 -254722,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)C(C)C,0,0.25338548,12055 -254732,CCCN1CCN(C(=O)Cn2ncc3ccccc32)CC1,0,0.124130026,21525 -254734,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.66732633,1019 -254742,CCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1,0,0.26200813,11511 -254766,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1Cl,0,0.16811584,18410 -254798,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1,0,0.45699194,3944 -254819,CC1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.20688334,15359 -254832,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C,0,0.40505195,5284 -254835,C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccco1,0,0.13466272,20869 -254850,CCOc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1,0,0.16739354,18483 -254872,Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C,0,0.4267494,4667 -254885,CCCc1cc(C(=O)Nc2ccccc2SC)no1,0,0.33556208,7743 -254910,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2CCN(C)CC2)c1O,0,0.40938058,5155 -254923,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1,0,0.5267603,2650 -254924,NC(=O)NC1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.4343389,4479 -254936,Cc1cc(C)cc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)c1,0,0.29576933,9529 -254957,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1,0,0.20322812,15661 -254960,CCCc1nc2ccccc2c2nc(N)nn12,0,0.4381315,4390 -254964,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)c1,0,0.15623268,19296 -254968,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCC2)cc1,0,0.1415289,20392 -255021,CCc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1,0,0.30963945,8838 -255043,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1c1ccccn1,0,0.3280707,8054 -255058,CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.16555938,18597 -255064,CCCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2,0,0.11562999,22025 -255071,CN(C)C(=O)CSc1nnc2sc3ccccc3n12,0,0.12783596,21276 -255117,Cc1ccc(N2OC3C(=O)NC(=O)C3C2c2ccco2)cc1,0,0.44054997,4342 -255131,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2Cl)cc1,0,0.34784633,7231 -255143,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1,0,0.41727406,4921 -255147,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)C1,0,0.08394218,23376 -255164,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCCC2)cc1,0,0.1415289,20393 -255182,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccn3)c(C)o2)cc1,0,0.10551551,22545 -255183,COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1,0,0.3603263,6714 -255193,CSc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.37920406,6103 -255201,COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.14812292,19938 -255211,COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1,0,0.4211825,4800 -255233,CCOC(=O)C1CCCN(C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)C1,0,0.16496527,18648 -255243,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.14250828,20332 -255244,COc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc1,0,0.30940825,8846 -255249,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.75515544,470 -255336,CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.22482626,14050 -255343,COCCCN(C(=O)Nc1ccccc1)C(C)c1ccncc1,0,0.18136,17392 -255347,CCOc1ccccc1N=C1NC(=O)CS1,0,0.3240545,8226 -255363,COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.22828092,13782 -255400,CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1,0,0.5744633,1992 -255404,CC1=C(C(=O)OC(C)C)C(c2ccccn2)n2ncnc2N1,0,0.20393991,15604 -255407,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.24837507,12380 -255443,Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.18970746,16724 -255444,COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.46318775,3826 -255446,Fc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.18090503,17422 -255456,COc1ccccc1Nc1nc(N)nc(CN2CCC(Cc3ccccc3)CC2)n1,0,0.541047,2413 -255459,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3C)c2C)CC1C,0,0.27671954,10614 -255481,O=C(Nc1c(F)cc(F)cc1Br)c1cc(C2CC2)on1,0,0.3088662,8876 -255494,Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1,0,0.31622723,8552 -255511,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1,0,0.08006618,23497 -255547,CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1,0,0.102957785,22661 -255586,CC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.10625491,22510 -255590,CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.20007472,15899 -255591,Cc1cc(Nc2ccc(F)cc2Cl)n2ncnc2n1,0,0.33013192,7957 -255604,Cc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(C)c1,0,0.23626171,13183 -255615,CCOc1ccc(N(CC)C(=O)COc2cc(=O)n(C)c3ccccc23)cc1,0,0.33143726,7905 -255629,CCOc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,0,0.2020322,15749 -255631,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC,0,0.18436812,17152 -255651,O=C(CSc1nnc(-c2cccs2)o1)N1CCCCC1,0,0.10367959,22633 -255680,CCCCNC(=O)CS(=O)Cc1nc(-c2cccs2)oc1C,0,0.086996935,23285 -255691,COc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08080573,23474 -255725,COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1,0,0.3987247,5492 -255740,Cn1cc(Cl)c(C(=O)NC2CCCC2)n1,0,0.23769426,13089 -255754,CCOc1cccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1,0,0.48666468,3381 -255756,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2C)C1,0,0.13787256,20655 -255778,CCc1ccccc1NC(=O)c1cc(-c2cccc(O)c2)on1,0,0.5393381,2441 -255788,Cc1ccnc(Nc2nc3ccccc3o2)n1,0,0.41301492,5039 -255792,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.3632626,6605 -255803,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCOCC1,0,0.2634919,11419 -255835,COc1ccc(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.5097013,2954 -255849,N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1cccc(F)c1,0,0.39312267,5650 -255885,CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C,0,0.6762702,953 -255914,CC(C)CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.094130956,23022 -255933,CCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1,0,0.48333213,3436 -255960,COc1cccc(C2CC(c3cccc(Br)c3)n3ncnc3N2)c1,0,0.191707,16561 -255965,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.1781669,17629 -255973,COc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.43070477,4575 -256000,O=C1C2CCCN2C(c2ccccc2)N1c1cccc(Cl)c1,0,0.22495615,14041 -256017,O=C(NCc1ccc(F)cc1)c1cc2ccccn2n1,0,0.24749859,12427 -256053,COc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.15563941,19339 -256076,COC(=O)c1cc(=O)nc2scc(C)n12,0,0.2700726,11012 -256082,COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c1,0,0.18718405,16914 -256108,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C,0,0.30614704,9017 -256113,Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1,0,0.33707598,7679 -256147,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1,1,0.44256085,4282 -256150,CCc1ccc(-c2nc(CN3CCCC(C(=O)O)C3)c(C)o2)cc1,0,0.2093264,15180 -256155,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(C)c1,0,0.40030047,5435 -256201,CCCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1,0,0.4606821,3877 -256204,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(N(C)C)cc2)c1,0,0.3702284,6388 -256225,Cc1ccccc1CSc1nnc(C)c(=O)[nH]1,0,0.11860866,21844 -256232,O=C(O)c1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.1444387,20197 -256244,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc2N1,0,0.28897795,9890 -256259,CCOC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)[nH]n2c1=O,0,0.21030843,15123 -256260,COC(=O)c1ccccc1NC(=O)c1cc(C2CC2)on1,0,0.33464018,7777 -256301,COc1ccc(OC)c(NC2c3ccccc3C(=O)N2c2cccnc2)c1,0,0.5470132,2337 -256317,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(N(C)C)cc1,0,0.39477223,5607 -256326,CCN1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,0,0.30179358,9243 -256336,COc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1OC,0,0.3950307,5602 -256340,CCC(C)NC(=O)c1c(-c2cc(Cl)c(OC)c(Cl)c2)noc1C,0,0.30937603,8848 -256342,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.21556132,14719 -256345,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(C)C)o1,0,0.13465662,20870 -256355,Cc1cc(NC(=O)COc2cccc(C)c2C)no1,0,0.23408039,13365 -256362,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2c3ccccc3CC2C)CC1,0,0.22654974,13928 -256363,CCOc1ccc(C2NC(=O)c3n[nH]c(C)c32)cc1,0,0.50067973,3116 -256386,CCN(CC)CCCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.17761004,17678 -256387,CN1CCN(C(=O)C2CCCCC2C(=O)O)CC1,0,0.15745609,19209 -256404,CCN1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.0895602,23197 -256434,Cc1cccnc1NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.3003466,9311 -256442,COc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)c(OC)c1,0,0.17928222,17530 -256448,CCCn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.18487783,17103 -256478,O=C(O)C1CCCCN1S(=O)(=O)c1ccc(Cl)s1,0,0.1599636,19014 -256517,CCN(c1ccccc1)c1cc(C)nc2nc(C)nn12,0,0.20136705,15799 -256519,Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.12928393,21188 -256536,Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1,0,0.31437898,8625 -256545,CC(=O)Nc1nc(CC(C)C)cc2c1c(=O)oc1ccccc12,0,0.42170957,4784 -256560,Cc1[nH]nc2c1C(c1ccccc1F)NC2=O,0,0.5055507,3031 -256567,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.20727798,15328 -256593,CCN(CC)CCCNC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.3944314,5619 -256599,Cc1ccc2c(c1)NCC(C(=O)NCc1ccccc1)O2,0,0.30051813,9302 -256640,Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccnc1,0,0.13825639,20625 -256680,COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.31071517,8791 -256692,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.18221049,17333 -256712,CC1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.1881611,16847 -256734,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCC1,0,0.16767706,18458 -256737,COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1OC,0,0.71493375,679 -256739,COc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC,0,0.3710952,6361 -256741,Cc1cc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)ccc1Cl,0,0.29558426,9546 -256743,CCOC(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.51025885,2939 -256746,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1,0,0.14963059,19833 -256763,CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.116988435,21939 -256767,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1,0,0.26889187,11103 -256778,CCOc1ccc(NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1,0,0.33077183,7933 -256788,Cc1cc(Nc2ccc(Br)cc2F)n2ncnc2n1,0,0.23181556,13533 -256795,Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(C)nc2n1,0,0.12722641,21315 -256801,CCOC(=O)N1CCC(Nc2c(NCCCN(C)Cc3ccccc3)c(=O)c2=O)CC1,0,0.20186627,15761 -256816,CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.21406326,14844 -256817,COC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O,0,0.24163003,12829 -256822,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(OC)c1,0,0.13811676,20639 -256831,COc1cc(OC)cc(C(=O)N2CCN=C2SCc2cccnc2)c1,0,0.111678116,22235 -256839,Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.5577505,2175 -256841,COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC,0,0.2581514,11752 -256855,CCOC(=O)c1c(C)n(C)c2ccc(OCC(N)=O)cc12,0,0.13562398,20813 -256876,COc1ccc(CCNC(=O)CC2Oc3ccc(Cl)cc3NC2=O)cc1OC,0,0.2151196,14752 -256886,Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.33601844,7725 -256902,COc1cccc(-c2cc(N)nn2C(=O)Nc2ccc(Cl)cc2)c1,0,0.40631834,5244 -256906,C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1,0,0.21594732,14687 -256926,COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1OC,0,0.20168225,15774 -256936,CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.24523398,12598 -256971,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCC1CCCO1,0,0.18861695,16809 -256994,COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1,0,0.6376535,1292 -256996,COCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.18205544,17347 -256997,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCOCC1,0,0.12890016,21208 -257001,Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1,0,0.3117936,8742 -257011,CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,0,0.3283123,8047 -257012,COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(OC)c1,0,0.27808356,10530 -257014,CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.21994571,14408 -257031,CCOC(=O)N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.4050481,5285 -257069,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.12085801,21724 -257077,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1,0,0.2361848,13187 -257102,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(C)cc4)c3C2=O)CC1,0,0.27842712,10512 -257112,COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.24940081,12303 -257135,CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.16176078,18890 -257140,CCCN(CCC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.2131837,14909 -257146,CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.3318582,7889 -257157,COc1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)cc1,0,0.1557693,19330 -257166,Cc1cc(Nc2ccc(F)c(Cl)c2)n2nc(C)nc2n1,0,0.32510105,8176 -257181,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(OC)c2)c1=O,0,0.45052347,4089 -257229,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCOCC3)o2)cc1,0,0.3035476,9160 -257245,Cc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1,0,0.4743593,3608 -257251,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc32)c(C)o1,0,0.17938003,17519 -257263,O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2,0,0.2729007,10839 -257277,COc1ccc(C)cc1NC(=O)c1nnn(CCc2ccccc2)c1N,0,0.3439814,7395 -257283,COc1cccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)c1OC,0,0.41283557,5047 -257285,CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21,0,0.21610174,14677 -257314,COc1cc(NC(=O)C2CCCN2C(=O)C2CCC(C)CC2)cc(OC)c1OC,0,0.22024772,14390 -257318,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1,0,0.12612863,21390 -257323,Cc1ccc(-c2nn(CC(=O)O)c(=O)c3ccccc23)cc1,0,0.2262113,13950 -257331,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.1287191,21228 -257350,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,0,0.41356423,5028 -257376,COc1cc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.43651098,4427 -257386,Cc1ccc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2cccnc2)cc1,0,0.15795192,19166 -257393,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)cc2OC)cc1,0,0.22347605,14158 -257426,CCN(CC)C1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.29491207,9578 -257453,CCSc1nc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.3423795,7466 -257471,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,0,0.46839213,3722 -257472,N#CCSc1nnc2sc3ccccc3n12,0,0.17140128,18139 -257504,NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.17343786,17971 -257530,O=C(O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.23929399,12981 -257531,CCC(C)NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.053790677,23908 -257558,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)CC1,0,0.11999873,21760 -257603,CC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.21630546,14653 -257622,Cc1cc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)oc2C)no1,0,0.08877833,23221 -257628,CCOCCCNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.108672075,22385 -257634,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1,0,0.2346449,13313 -257635,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SC(C)C3)cc1,0,0.2527771,12088 -257639,Cc1c(NC(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2003245,15882 -257643,CCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.27876255,10491 -257649,CCCCN(CCCNc1ncnc2nc[nH]c12)c1ccccc1,0,0.27889267,10481 -257658,CCCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.28494197,10138 -257680,COCCCNc1ncnc2nc[nH]c12,0,0.28009906,10417 -257695,COc1ccc(OC)c2c1sc(=NC(=O)C(C)C)n2C,0,0.41951415,4859 -257702,CC(=O)C(Sc1ccc2nnc(-c3ccncc3)n2n1)C(C)=O,0,0.18135957,17393 -257709,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12,0,0.35642457,6870 -257718,O=C(NCc1ccc(F)cc1)c1cnc2n(c1=O)CCS2,0,0.18342103,17224 -257724,CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1,0,0.43062103,4581 -257741,CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.34999692,7131 -257773,CCCCN(Cc1ccccc1)c1ncnc2nc[nH]c12,0,0.3701618,6391 -257788,Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.24125446,12871 -257831,CCOC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2ccccc21,0,0.19630018,16197 -257837,Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.10647507,22497 -257845,O=C1CN(C(=O)COc2ccccc2)CCN1,0,0.11482755,22079 -257859,Nc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12,0,0.4418185,4309 -257918,COc1cc(C(=O)NCCc2cn3ccccc3n2)cc(OC)c1OC,0,0.41726595,4922 -257921,COc1ccc(C(=O)NCc2nnc(SC)n2C2CCCCC2)cc1,0,0.15992771,19016 -257928,CCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1,0,0.2304778,13626 -257934,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2F)c1O,0,0.5791644,1935 -257944,CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1421882,20351 -257962,Nc1ccc(-c2nc3ccc(N)cc3o2)cc1,0,0.5424767,2395 -257969,O=C(COc1ccc(F)cc1)Nc1nccs1,0,0.22085355,14334 -257986,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCCCC1,0,0.09009544,23176 -257994,Cn1c(=O)[nH]c(=O)c2[nH]c(CN3CCN(Cc4ccccc4)CC3)nc21,0,0.40566882,5263 -257998,Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)c(C)c1,0,0.4199759,4840 -258010,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(NC(C)=O)ccc4OC)sc3n2)cc1,0,0.42079043,4811 -258063,COC(=O)c1c(N)sc(C(C)=O)c1C,0,0.27667966,10618 -258064,CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.20464127,15547 -258067,COc1ccc(OC)c(-n2c(SCC(N)=O)nnc2-c2c[nH]c3ccccc23)c1,0,0.26636443,11249 -258076,Cc1cc2oc(C(=O)Nc3cccnc3)c(C)c2cc1C,0,0.45476416,3997 -258094,CCOC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.2901398,9833 -258103,COC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2ccccc21,0,0.15572628,19334 -258104,COc1ccc(OC)c(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)c1,0,0.11196343,22223 -258107,O=C(NCCc1csc(-c2cccnc2)n1)c1ccco1,0,0.2052394,15494 -258112,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1cccs1,0,0.21321626,14903 -258113,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1,0,0.44933355,4114 -258119,Oc1c(C(c2ccco2)N2CCOCC2)sc2ncnn12,0,0.17939976,17517 -258201,Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1,0,0.3130003,8689 -258202,CCCC(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.14778174,19963 -258213,CCOC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12,0,0.4755381,3577 -258216,COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.18299426,17265 -258223,Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1,0,0.24986984,12275 -258236,Brc1cccc(-c2nnc3sc(CNC4CCCC4)cn23)c1,0,0.19292201,16454 -258246,CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20890482,15206 -258249,CC(C)c1nnc(NC(=O)Cc2cccs2)s1,0,0.16430598,18698 -258268,Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCO,0,0.21418068,14832 -258275,Cn1cnnc1SCC(=O)Nc1ccccc1,0,0.10866601,22387 -258276,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1F,0,0.4442809,4243 -258288,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2cccs2)cs1,0,0.07432295,23627 -258293,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc(OC)c1OC,0,0.41335896,5036 -258302,CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.4089388,5169 -258308,CCOC(=O)Cn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1010139,22737 -258324,CC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.23934498,12976 -258339,CC1Cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(C)c(=O)c2S1,0,0.13798209,20646 -258343,Cn1c(NC(=O)c2ccccc2C(F)(F)F)cc(=O)n(C)c1=O,0,0.12627445,21381 -258358,CCCCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.1755319,17836 -258376,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.3445579,7369 -258380,COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c1,0,0.107097425,22462 -258391,COc1ccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1,0,0.36005706,6724 -258426,CCCCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.23512986,13270 -258459,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCCc1ccccc1,0,0.375806,6215 -258465,COc1ccccc1N1CCN(C(CNC(=O)C2CCCCC2)c2cccnc2)CC1,0,0.17162795,18117 -258467,CCOC(=O)C1CCCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.2692195,11079 -258478,CCn1c(C2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21,0,0.36749542,6461 -258486,CC(=O)Nc1nnc(C)s1,0,0.18112326,17409 -258493,CCOCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23672895,13154 -258501,COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1OC,0,0.32696947,8101 -258533,CCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1,1,0.56281847,2116 -258545,CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.1440029,20231 -258553,Cn1c(=O)cc(N2CCCCC2)[nH]c1=O,0,0.19471473,16313 -258561,CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1,0,0.21287136,14927 -258565,CC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.29107404,9785 -258567,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1,0,0.11589564,22002 -258575,COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc32)cc1OC,0,0.13259235,20994 -258581,COc1ccccc1-c1nnc(NC(=O)C(C)SC2=NCCS2)s1,0,0.3272248,8092 -258596,CCOC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.2702478,11002 -258614,CCOC(=O)C1CCN(C(c2cccc(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.4225161,4763 -258640,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1,0,0.13703518,20716 -258648,CCCC(=O)NC(C)c1nc2ccccc2n1C(C)C,0,0.20121957,15810 -258651,CCOC(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1,0,0.16765632,18460 -258658,CCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.27716058,10589 -258669,Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4Cl)nc32)c1,0,0.37877846,6125 -258678,CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2,0,0.16082278,18950 -258682,CCOc1ccccc1C(=O)Nc1nnc(CC)s1,0,0.3410589,7525 -258710,Cc1nc2ccc(N)cc2s1,0,0.19613451,16211 -258717,Cn1c(=O)c2c(SCc3cccnc3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.06956535,23723 -258736,COc1ccc(-c2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1OC,0,0.34390393,7399 -258749,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C,0,0.21227154,14993 -258774,Cn1c(NC(=O)c2cc(Br)ccc2Cl)cc(=O)n(C)c1=O,0,0.18228698,17327 -258820,CCOc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.14702037,20012 -258840,CCOC(=O)C1CCN(C(c2cccc(F)c2)c2sc3nc(C)nn3c2O)CC1,0,0.36279976,6630 -258850,C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.17955607,17507 -258851,C=CCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.25790998,11771 -258852,Cc1cccc(Nc2ncnc3nc[nH]c23)c1C,0,0.47558376,3575 -258854,Oc1c(C(c2cccc(F)c2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12,0,0.36423123,6574 -258858,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.38922608,5780 -258860,Cc1cc(C)cc(N2CC(c3nc4ccccc4n3C)CC2=O)c1,0,0.47772685,3536 -258866,COCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18801981,16857 -258872,COc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1,0,0.22484545,14047 -258894,Brc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.36337337,6599 -258898,CN(CCCC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.20209697,15744 -258927,CCCn1c(C(C)NC(C)=O)nc2ccccc21,0,0.2725405,10860 -258937,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC(C)O1,0,0.08321339,23402 -258947,CC1CN(C(c2cccs2)c2sc3ncnn3c2O)CC(C)O1,0,0.19652566,16176 -258949,Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1,0,0.38865614,5795 -258950,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.20765756,15295 -258977,CCCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.20334052,15650 -259000,CCn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.20149629,15791 -259012,CCSc1nnc(NC(=O)CC)s1,0,0.17821686,17623 -259019,C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.13825013,20626 -259043,Cc1cccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12,0,0.29051226,9817 -259062,CCC(Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)OC,0,0.20526311,15490 -259071,COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1,0,0.3149439,8603 -259075,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.111311235,22246 -259077,CC(O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.11599919,21999 -259084,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,0,0.2856454,10092 -259092,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2)CC1,0,0.06683027,23766 -259103,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.07907847,23516 -259110,O=S(=O)(NCCc1cn2ccccc2n1)c1cccs1,0,0.16814393,18409 -259113,CCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09319378,23054 -259115,Cc1ccn2cc(CCNC(=O)c3ccc(Br)o3)nc2c1,0,0.18996947,16706 -259142,Cc1cccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.45439693,4004 -259149,O=C(Cc1ccccc1)NCCn1ccc2ccccc21,0,0.24695212,12478 -259150,Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.46621954,3761 -259154,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.19545984,16253 -259201,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COC,0,0.15766144,19191 -259226,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccccc2)s1,0,0.2132687,14900 -259234,CSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.351971,7046 -259243,Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c(C)c1,0,0.31951928,8416 -259244,COc1ccccc1N1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1,0,0.23068196,13606 -259250,CC(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.17458959,17900 -259252,C=CCSc1nc2ccccc2c(=O)[nH]1,0,0.23011655,13659 -259261,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccc(F)cc2)N1CCCN1CCOCC1,0,0.2750009,10710 -259263,COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)c1,0,0.24712771,12464 -259305,Cc1ccc(C(c2sc3ncnn3c2O)N2CCC(C)CC2)cc1,0,0.29265556,9706 -259332,O=S(=O)(NCCc1cn2ccccc2n1)c1ccc2c(c1)OCCO2,0,0.21308349,14917 -259337,Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)cc1,0,0.19059119,16651 -259379,Nn1c(SCc2ccccc2)nnc1-c1ccco1,0,0.22502625,14035 -259384,CCOC(=O)c1csc(NC(=O)c2ccccc2)n1,0,0.22726645,13871 -259405,CC(=O)NCCn1c(C)cc2ccccc21,0,0.21390793,14862 -259406,CCC(=O)NCCn1c(C)cc2ccccc21,0,0.21724164,14587 -259414,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccc(F)cc5)CC4)sc3n2)cc1,0,0.43364492,4496 -259415,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.36708412,6476 -259426,Cn1c(NC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O,0,0.06707844,23760 -259442,CCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14274746,20319 -259449,CCN1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.4564588,3959 -259454,Cc1nc2sc(C(c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.36972103,6397 -259462,Cn1c(=O)c2c(SCC(N)=O)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.086751595,23291 -259469,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.30906472,8868 -259474,O=C(NCc1cn2ccsc2n1)c1c(F)cccc1Cl,0,0.21662788,14634 -259483,COc1ccc(OC)c2sc(NC(=O)C(C)C)nc12,0,0.45585594,3977 -259488,CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2c(OC)ccc(OC)c21,0,0.2520755,12125 -259490,O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccccc1F,0,0.20388535,15607 -259493,Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)s1,0,0.36083728,6690 -259495,COc1ccccc1N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,1,0.3927226,5665 -259498,CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,0,0.35664538,6859 -259512,Cn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.109350435,22342 -259535,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5F)CC4)sc3n2)cc1,0,0.38700798,5854 -259540,CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)SC(C)C2,0,0.22761023,13841 -259545,COc1cccc(-n2nnc3c(=O)n(Cc4cccc(F)c4)cnc32)c1,0,0.26975593,11038 -259549,CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1,0,0.09779367,22873 -259567,COc1cccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)c1,0,0.3842698,5933 -259584,N#CCCn1c(C(C#N)(CCC#N)CCC#N)nc2ccccc21,0,0.29650953,9498 -259611,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl,0,0.35029703,7116 -259664,O=C(O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.08436452,23370 -259705,N#Cc1c(-c2ccco2)c2c([nH]c1=S)CCCC2,0,0.5221867,2737 -259706,CCOC(=O)N1CCN(C(=O)COc2ccccc2Cl)CC1,0,0.14888448,19880 -259710,COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC,0,0.31962228,8409 -259716,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.21259993,14954 -259743,CCCc1nc(N)nc2c1C(=O)CC(C)(C)C2,0,0.20206028,15747 -259745,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.21158169,15029 -259780,CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12,0,0.59445566,1746 -259785,Cc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)o1,0,0.60099906,1663 -259791,Cc1cc(C)n(S(=O)(=O)c2cccc(Cl)c2Cl)n1,0,0.35811177,6805 -259807,Cc1ccc2c(CC(=O)O)coc2c1,0,0.2382341,13056 -259829,CCC1=NC(c2ccccc2Cl)N(O)C1(C)C,0,0.28972802,9854 -259836,CCOC(=O)NCc1ccc(CNC(=O)OCC)cc1,0,0.19781993,16083 -259845,CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3,0,0.27687058,10608 -259858,Cc1nc2ccccc2nc1N1CCCCC1,0,0.323676,8244 -259871,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.22061504,14357 -259916,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2,0,0.17237309,18056 -259924,CCCc1cc(=O)[nH]c(SCCOc2ccc(Cl)cc2)n1,0,0.19726665,16123 -259926,C=CCn1c(C)c(C(C)=O)c(N2CCCC2)nc1=S,0,0.22891924,13746 -259935,COc1cc(C(=O)n2nc(C)cc2C)cc(OC)c1OC,0,0.6001085,1683 -259939,COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC,0,0.7289996,599 -259962,CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1,0,0.23733617,13114 -259988,COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1,0,0.61682165,1498 -259989,C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.44517684,4212 -259993,CCS(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1,0,0.23410146,13363 -260003,C=CCc1c(C)nc(SCC(=C)C)[nH]c1=O,0,0.18412767,17166 -260015,CCn1c2ccccc2c2nc3ccccc3nc21,0,0.7936875,311 -260021,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.24620552,12535 -260026,CCOc1nc(CC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.31223512,8720 -260055,COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.16612582,18558 -260056,Cc1cc(C)nc(SCC(=O)NCc2ccco2)n1,0,0.25431734,11998 -260062,C=CCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.13824588,20627 -260129,Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCCC4,0,0.61202806,1542 -260176,CCOC(=O)COC(=O)c1ccc(O)cc1,0,0.2321887,13501 -260178,CCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1,0,0.47189844,3658 -260184,COc1cc2c(cc1OC)CN(C(=O)C(C)(C)C)CC2,0,0.261052,11564 -260193,O=C(NC1CCSC1=O)c1ccc(Cl)cc1,0,0.1649798,18647 -260199,Cc1nc2ccccc2c2nc3ccccc3n12,0,0.7368847,551 -260209,CCN(CC)CCOc1ccc(Br)cc1,0,0.3147307,8607 -260233,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18360296,17213 -260236,CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1,0,0.5829652,1892 -260243,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O,0,0.18187223,17363 -260244,COc1ccccc1-c1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.43952978,4362 -260248,CCc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O,0,0.22964619,13696 -260255,O=C(COc1ccc2ccccc2c1)N1CCCC1,0,0.17168705,18111 -260270,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1F,0,0.29200232,9740 -260278,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O)c1ccccc1,0,0.1701033,18241 -260310,O=C(Nc1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1,0,0.48932105,3340 -260333,Nc1n[nH]c(-c2ccccc2)c1-c1ccccc1,0,0.5937455,1751 -260336,CCCCCc1cc(O)c2c(C)cc(=O)oc2c1,0,0.505767,3026 -260339,Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1,0,0.18051855,17448 -260359,C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21,0,0.2914121,9766 -260382,NC(=O)CC1NC(=O)c2ccccc21,0,0.19359341,16400 -260387,COc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.2769471,10603 -260418,Cc1ccc(OC(=O)C(F)(F)F)c2c1NCCC2,0,0.24495216,12616 -260427,CCN(CC)C(=O)C(C)OC(=O)c1ccc(O)cc1,0,0.21436907,14812 -260430,O=C(CSc1nc2ccccc2[nH]1)NCc1ccco1,0,0.15047272,19770 -260439,CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1,0,0.33028913,7950 -260454,CC(=O)Nc1cccc(NC(=O)C2CC3CCC2C3)c1,0,0.18250951,17307 -260463,COc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1,0,0.6645272,1046 -260474,CCOC(=O)c1c(C)c(C(=O)O)n(C)c1C,0,0.12779775,21282 -260476,OCCNCCCCCOc1ccc(F)cc1,0,0.1986426,16008 -260480,O=C(c1ccccc1F)N1CCN(CC2CC3C=CC2C3)CC1,0,0.1754512,17843 -260500,Cc1cc(OCC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.24235667,12778 -260507,COc1ccc(C(=O)N2CCCC2)cc1,0,0.21644482,14645 -260509,CCN(CC)C(=O)COc1ccc(CC(=O)O)cc1OC,0,0.11666833,21957 -260518,CCOC(=O)Cc1csc(NC(NC(=O)CC)(C(F)(F)F)C(F)(F)F)n1,0,0.12624463,21384 -260562,CC(=O)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.18223721,17330 -260565,CCN(CC)c1ccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1,0,0.60502756,1623 -260567,CCCCc1ccc(-c2nc(N)n[nH]2)cc1,0,0.39643967,5567 -260569,CC(=O)Nc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.26683623,11221 -260588,CCNc1nc(NC(C)C)nc(Nn2cnnc2)n1,0,0.17775247,17663 -260593,CC(=O)c1ccc(N2CCN(CCC#N)CC2)c(F)c1,0,0.17408387,17933 -260619,COc1ccccc1NC(=O)C(C/C=C(\C)Cl)C(C)=O,0,0.18081346,17430 -260654,CS(=O)(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.35320577,7004 -260661,COc1ccc(OC)c(S(=O)(=O)NCC2CCCO2)c1,0,0.19095564,16621 -260672,COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(OC)c1,0,0.5927947,1760 -260681,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.2451759,12602 -260702,C=CCNS(=O)(=O)c1ccc2nsnc2c1,0,0.29552296,9553 -260725,Cc1ccccc1-c1nnc(-c2ccccc2)o1,0,0.4247331,4712 -260726,CC(CO)(CO)N=Cc1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.37764543,6149 -260730,COc1ccc(CN2CCCCC2C(=O)Nc2ccc(OC)c(OC)c2)cc1OC,0,0.32058275,8376 -260741,O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.22978605,13683 -260748,Cc1nn(Cc2ccccc2)c(N)c1C#N,0,0.33463663,7778 -260758,COC(=O)C1C(O)=C(C(C)=N)C(=O)CC1(C)C,0,0.19204977,16524 -260771,Clc1ccc(-n2nnnc2-c2ccccc2)cc1Cl,0,0.66796005,1011 -260777,COc1ccccc1N(CC(=O)NCc1ccccn1)S(C)(=O)=O,0,0.22466123,14064 -260784,O=c1oc(-c2ccco2)nc2ccccc12,0,0.45774707,3936 -260809,COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OC)c1OC,0,0.7021794,755 -260823,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.09406329,23023 -260828,O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12,0,0.64341056,1236 -260839,O=C(CNC(=O)C1CCCCC1)NC1=NCCS1,0,0.14421813,20214 -260859,CCSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.23968783,12957 -260860,CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.19631715,16196 -260870,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.10532007,22551 -260894,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)cc1,0,0.22801837,13806 -260906,O=C1CC(NCc2ccncc2)C(=O)N1c1ccccc1,0,0.16946171,18301 -260909,O=C1CS/C(=C/C(=O)c2ccccc2)N1,0,0.27490535,10718 -260912,O=C(NC(=O)c1ccccc1)OCC(F)(F)F,0,0.28610018,10068 -260913,CC1CC(C)CN(CCC(=O)Nc2cccc(Cl)c2)C1,0,0.18733282,16905 -260934,O=C(O)COc1ccc(Br)cc1/C=N/O,0,0.32692644,8103 -260954,COC(=O)C(C)Sc1nnc(-c2ccncc2)o1,0,0.20142062,15795 -260958,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccco1,0,0.6821557,912 -260966,CCCCc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.20646897,15390 -260969,CCCSC1=C(C#N)C(c2ccc(Cl)cc2Cl)CC(=O)N1,0,0.6682698,1009 -260972,Cc1c(C(=O)N2CCC(C(N)=O)CC2)sc(N)c1C#N,0,0.12845907,21240 -260978,CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.6810165,922 -260998,O=C(CSc1ccccn1)Nc1ccccc1F,0,0.21180776,15013 -261007,C=CCn1c(SC(CCO)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.22729738,13869 -261028,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(F)cc2)cc1,0,0.15126911,19701 -261033,CCOC(=O)c1cc2c3ccccc3n(CC)c2nc1N,0,0.67171854,980 -261087,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1,0,0.24389736,12688 -261088,CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1,0,0.6913742,836 -261107,COc1cc(N)ccc1Cc1ccc(N)cc1OC,0,0.53796405,2462 -261121,COc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.15726331,19227 -261124,CC1(NC(=O)N2CCCCC2)CCS(=O)(=O)C1,0,0.16602753,18567 -261129,C(=N/n1cnnc1)\c1ccc2c(c1)OCO2,0,0.1376982,20666 -261138,CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,1,0.584562,1871 -261159,CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2,0,0.52768683,2632 -261191,Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.25362304,12044 -261192,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.2563911,11859 -261194,Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1,0,0.15499516,19389 -261241,CCN(CC)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.33900547,7597 -261248,O=C1CC(N2CCOCC2)C(=O)N1c1cccc(Cl)c1,0,0.1211878,21704 -261250,O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)(F)F,0,0.19290595,16457 -261255,O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.22036593,14380 -261265,COC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F,0,0.37032685,6383 -261293,CC(=O)NC(Cc1cnc[nH]1)C(=O)O,0,0.13216345,21015 -261306,CCN(CC)CCNC(=O)NC1CCCCC1,0,0.18166283,17376 -261307,O=C(O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.3214468,8347 -261313,CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1,0,0.46917444,3710 -261316,Cc1cccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1,0,0.109816924,22315 -261351,CN(C)CCN(Cc1ccccc1)c1ccnc(N(C)C)c1C#N,0,0.54849285,2307 -261359,CC(=O)c1ccc2c3c(ccc(O)c13)CC2,0,0.5399511,2432 -261361,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1Cl,0,0.4257554,4690 -261362,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1,0,0.12683772,21340 -261378,N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.38797128,5820 -261416,COc1ccc(CCN(C)Cc2c(F)cccc2F)cc1OC,0,0.3515738,7062 -261419,CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O,0,0.1675646,18466 -261432,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Br)o1,0,0.3360855,7719 -261433,COc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.17239608,18053 -261439,Cc1ccc(S(=O)(=O)NC(=NC(C)C(=O)O)c2ccccc2)cc1,0,0.29575002,9531 -261460,N#Cc1ccc(Oc2cccc(C(=O)O)c2)cc1C#N,0,0.22370094,14142 -261472,CNS(=O)(=O)c1cc(O)c2c(S(=O)(=O)NC)cccc2c1,0,0.2939967,9633 -261503,O=C(NCCSCc1ccco1)Nc1ccccc1,0,0.22149457,14282 -261522,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1Cl,0,0.25827548,11744 -261524,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1,0,0.36079034,6692 -261533,O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.09654839,22925 -261551,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2F)CC1,0,0.24599764,12554 -261553,CCCCOC(=O)Nc1nc(C)c(C(=O)OCC)s1,0,0.12492281,21472 -261575,CCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.19472887,16310 -261577,COc1ccc(CC(=O)N2CCOCC2)cc1OC,0,0.15490109,19403 -261602,CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.139142,20570 -261606,CCOC(=O)CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,0,0.5818279,1902 -261614,C=C(Cl)COc1ccc2c(C)cc(=O)oc2c1,0,0.38150215,6025 -261625,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1,0,0.39076218,5743 -261665,COc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1,0,0.29840875,9407 -261685,CCCN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.24969888,12287 -261715,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1,0,0.14882775,19887 -261720,COC(=O)c1ccc(CSc2ncn[nH]2)o1,0,0.10734023,22453 -261733,CCC(CC)C(=O)NCc1ccccc1OC,0,0.13583691,20804 -261740,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC,0,0.4933723,3260 -261752,Cc1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10185658,22707 -261774,COC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O,0,0.41823417,4900 -261777,CCOc1cccc(OCCCCn2ccnc2)c1,0,0.24060738,12906 -261815,COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC,0,0.28002095,10424 -261823,CCCCOc1ccccc1NC(=O)CC1SC(=NCC)N(CC)C1=O,0,0.11695284,21940 -261831,COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1,0,0.41234645,5057 -261833,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2,0,0.45945802,3900 -261846,O=C1Cc2ccccc2C(c2ccccc2)N1,0,0.32095626,8365 -261848,Cc1ccccc1C(=O)Nc1ccccc1,0,0.25190717,12133 -261871,Cc1ccc(-n2nc3ccc(N)cc3n2)cc1,1,0.82823294,208 -261904,Clc1cccc(CN2CCCCC2c2cccnc2)c1,0,0.20794505,15277 -261906,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O,0,0.3379637,7641 -261925,Fc1ccc(Br)cc1/C=N/n1cnnc1,0,0.2724215,10867 -261926,Cc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.25292605,12077 -261947,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,0,0.5488498,2303 -261964,CC(C)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.19548634,16250 -261973,CC(=O)Oc1c(Cl)c(N2CCOCC2)c(OC(C)=O)c2ccccc12,0,0.5253038,2672 -261981,CCc1cccc(C)c1NC(=O)CCCC(=O)O,0,0.123387806,21574 -261986,Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.19769046,16089 -261987,CCCCc1ccc(NC(=O)OC)cc1,0,0.30071178,9292 -261996,CCOc1ccc(N(CC(=O)NCCCOC)S(C)(=O)=O)cc1,0,0.19211943,16520 -262019,CC(N=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.15501924,19387 -262020,CCOC(=O)C1CCCCN1Cc1cc(Cl)ccc1O,0,0.20702131,15348 -262048,CCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,0,0.28214598,10309 -262078,Cc1cc(N(C)C)cc(C)[n+]1[O-],0,0.4608012,3873 -262082,Cc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCCC4)cc1,0,0.43513304,4461 -262090,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.22338586,14169 -262092,CCCC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.19154151,16576 -262098,O=C(NCc1ccccn1)c1cccs1,0,0.19700776,16147 -262100,Cc1sc2nc(SCC(=O)NCc3ccco3)n(C)c(=O)c2c1C,0,0.333913,7805 -262103,CCN(CC)c1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.59324455,1755 -262111,CNS(=O)(=O)c1cccc2cccnc12,0,0.26551273,11291 -262128,Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1,0,0.52533644,2671 -262144,O=C(OCC(=O)c1cccs1)c1ccccc1,0,0.17057505,18208 -262163,COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1,0,0.20311035,15668 -262167,Brc1ccc(-c2nc(-c3ccccn3)no2)o1,0,0.31973562,8406 -262175,CN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21,0,0.3301403,7956 -262194,CCN(CC)C(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.21347381,14889 -262215,CCOc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.22087851,14331 -262224,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1cccc(O)c1,0,0.45443246,4003 -262227,CCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)cc1,0,0.105734885,22536 -262237,CC1=CCC2(CO)COC(c3ccccc3O)C1C2,0,0.37685984,6176 -262247,COC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3,0,0.6233324,1448 -262258,CC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.13605288,20789 -262273,CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1,0,0.15311034,19557 -262281,Cn1ccnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.15335093,19542 -262289,Cc1cc(C)cc(N(CC(=O)NC2CC3CCC2C3)S(C)(=O)=O)c1,0,0.14141345,20404 -262293,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1,0,0.23523057,13260 -262303,CCOC(=O)c1ccc2nc(C)c3c(c2c1)OC(C)C3,0,0.36864868,6434 -262307,COc1ccc2c(c1)OC(O)(C(F)(F)F)CC2=O,0,0.25488153,11953 -262312,COc1cccc(CN2CCCCC2c2cccnc2)c1,0,0.19666648,16169 -262324,O=C(O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1,0,0.15361984,19518 -262326,CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3,0,0.15479052,19407 -262329,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC)c1,0,0.17133676,18145 -262330,CC1(C)Cc2ccccc2-c2nc3ccccc3c(=O)n21,0,0.5013659,3107 -262334,CCCCOc1ccc(CN2CCC(O)CC2)cc1,0,0.2846965,10154 -262372,CCN(CC)C(=O)Oc1ccc(NC(C)=O)cc1,0,0.19872025,16003 -262384,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccccc1,0,0.22850803,13768 -262395,CC(=O)Oc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.13179861,21040 -262437,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16359302,18750 -262454,Clc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.3445758,7367 -262472,C=CCC1CCCCC12NC(=O)NC2=O,0,0.10919459,22350 -262473,CCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1,0,0.2807361,10373 -262506,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCCC1,0,0.4442916,4242 -262508,COc1ccc(-n2c(SC)nc(O)cc2=O)cc1,0,0.44932634,4115 -262518,O=C(c1cccnc1)N1CCCc2ccccc21,0,0.23347603,13419 -262528,Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCCO1,0,0.2148786,14773 -262573,COc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.12622006,21386 -262578,COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC,0,0.31306762,8683 -262606,O=C(NCc1ccco1)c1cc2ccccc2o1,0,0.24372639,12700 -262607,C=CCOc1ccccc1CN1CCSCC1,0,0.26362452,11413 -262636,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.33423275,7790 -262640,CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.28769463,9980 -262647,COc1ccc(NC(=O)CCN2CCC(C)CC2)cc1,0,0.20902383,15197 -262713,O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1,0,0.258434,11728 -262768,O=S(=O)(c1ccccc1)n1ccc2ccccc21,0,0.3534178,7001 -262777,O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1,0,0.35114092,7078 -262786,C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C,0,0.35753596,6827 -262793,Cc1cccc(-c2noc(Cc3ccccc3)n2)c1,0,0.3195606,8412 -262797,Cc1cc(C)c(NC(=O)C(C)(C)C)c(Cl)c1,0,0.25588766,11887 -262798,O=C(O)CCSCCC(=O)O,0,0.12640147,21370 -262807,Cc1cc(=O)[nH]c(Cc2ccc(OC(C)C)cc2)n1,0,0.36333624,6601 -262832,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1,0,0.16226837,18849 -262836,CCSc1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.11565415,22022 -262872,CCOC(=O)N1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1,0,0.11964992,21780 -262879,COc1cc(N=Cc2c(O)[nH]c3ccccc23)cc(OC)c1OC,0,0.7019004,760 -262899,CCOC(=O)c1ccc(NC(=O)CSCc2ccco2)cc1,0,0.10096144,22740 -262903,Cc1cc(C(C)(C)C)ccc1OCCN(C)C,0,0.22602157,13972 -262942,Cc1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.14772046,19966 -262947,Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1,0,0.80858326,260 -262967,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCOCC2)c1O,0,0.46963394,3700 -262968,CCC(C)SCc1nc2ccccc2[nH]1,0,0.34905666,7168 -262988,CCCCOc1ccc(CN2CCCCC2)cc1,0,0.27260965,10854 -262991,CC(Cc1c[nH]c2ccccc12)NC(=O)C1CCCNC1=O,0,0.20990747,15148 -263017,COCn1c(-c2cccc(Br)c2)nc2ccccc21,0,0.37903023,6114 -263025,CCCNC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC,0,0.17752795,17685 -263038,COc1ccc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1OC,0,0.527943,2626 -263039,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1,0,0.79624707,301 -263041,Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.13418369,20897 -263045,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1,0,0.3874418,5838 -263051,CCCP(=O)(CC(=O)O)c1ccccc1,0,0.1888778,16787 -263069,O=C1CC(c2ccccc2)CN1C(=O)c1ccccc1,0,0.19812432,16057 -263098,CNC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O,0,0.19230144,16511 -263108,CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C,0,0.23307578,13452 -263116,CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)C(C(=O)OC)C1=O,0,0.194229,16347 -263120,CC(=O)Nc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1,0,0.17745978,17694 -263153,COc1ccccc1/C=N/n1cnnc1,0,0.2878287,9966 -263177,CCc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1,0,0.24114059,12878 -263183,CC(=O)NCN1CCN(CNC(C)=O)CC1,0,0.15960988,19039 -263184,CCCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.25395963,12023 -263198,COc1ccc(NC(=O)c2cc(C(C)(C)C)oc2C)cc1,0,0.38074416,6049 -263205,COc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1OC,0,0.09097634,23139 -263226,O=C(CSc1nnc(-c2ccccc2)o1)OCc1ccccc1,0,0.16954212,18291 -263237,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCn1ccnc1,0,0.16452186,18680 -263240,CC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.12860218,21233 -263270,COc1cccc(NC(=O)CCN2CCC(C(N)=O)CC2)c1,0,0.13865548,20598 -263275,O=C(Nc1ccc(Cl)cc1)c1ccncc1,0,0.24967088,12289 -263279,C=CCn1c(-c2ccco2)n[nH]c1=S,0,0.15030485,19780 -263283,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1,0,0.379479,6089 -263289,CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1,0,0.10605258,22519 -263303,O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,0,0.0656064,23789 -263344,COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC,0,0.43071267,4573 -263367,O=C(COc1ccc(Cl)cc1Cl)NCCCN1CCOCC1,0,0.14505684,20148 -263385,CCSc1nnc(NC(=O)c2cccs2)s1,0,0.22336946,14171 -263406,CCOC(=O)COc1ccc(N)cc1CC(NC(C)=O)(C(=O)OCC)C(=O)OCC,0,0.23177604,13535 -263424,Cc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.38110566,6036 -263440,CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl,0,0.32247674,8303 -263448,COc1ccc(N=CC2=C(O)CCCC2=O)cc1,0,0.5568927,2183 -263466,CCCc1n[nH]c2c1C(=O)C(C(=O)OC)C(C)(C)C2,0,0.21510994,14754 -263502,CCn1ccnc1C(O)c1cccc(OC)c1,0,0.31435347,8628 -263515,CCN(CC)C(=O)COC(=O)c1ccc(O)cc1,0,0.22451371,14082 -263523,COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.21113221,15062 -263526,CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OCC,0,0.2253246,14013 -263548,CSc1nnc2c(n1)[nH]c1c(C)cccc12,0,0.3822889,6005 -263553,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.3077402,8939 -263559,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,0,0.1400459,20511 -263561,Cc1ccc(C)n1-n1c(C)nc2sc(-c3ccccc3)cc2c1=O,0,0.6304382,1369 -263586,C=C1c2ccc(C)cc2NC(=O)N1c1ccccc1,0,0.6088459,1578 -263596,COC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.08445669,23368 -263598,CC(=O)NCCOC(=O)Nc1ccncc1,0,0.1497231,19829 -263603,O=C(Nc1cccc2c1CCCC2)c1ccco1,0,0.2634178,11422 -263604,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(-c2ccccc2Cl)o1,0,0.76714724,417 -263622,CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1,0,0.19069481,16642 -263629,CN(C)c1ccc(CN2CCCCCC2)cc1,0,0.28002477,10423 -263636,O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1,0,0.23844878,13043 -263657,COc1ccc(OC)c(C(=O)c2ccc(C(=O)O)cc2)c1,0,0.25977898,11650 -263664,CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccccc2s1,0,0.3272481,8090 -263666,CCCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccccc1OC,0,0.38750345,5836 -263673,CCN(CC)C(=O)Oc1ccc(Cl)c2ccccc12,0,0.44446012,4238 -263694,CCN(CC)C(=O)CSc1nc(C)cc(-c2cccs2)c1C#N,0,0.36282822,6627 -263698,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.26709962,11201 -263700,CC(=O)c1cc(F)c(N2CCN(CCC#N)CC2)cc1C,0,0.20502032,15511 -263703,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC,0,0.49417368,3240 -263714,COc1cc(OC)cc(-c2nc(-c3ccc(Br)cc3)no2)c1,0,0.37363386,6286 -263715,Cc1nc2ccccc2c(=O)n1NC(=O)COc1ccccc1,0,0.22051302,14363 -263737,COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C,0,0.41388616,5019 -263738,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.23411489,13361 -263743,O=C1CSC(=NC(=O)c2ccccc2)N1,0,0.25431585,12000 -263753,CCC(C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.058304,23875 -263788,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1,0,0.27525917,10695 -263797,CCOC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.13950966,20548 -263799,CCc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O,0,0.34438255,7379 -263846,CCOC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.089357875,23204 -263860,O=C(Nc1ccc(Cl)cc1)N1CC=CCC1,0,0.25471374,11972 -263861,COc1nnc(-c2ccc(C)c(S(=O)(=O)NCCO)c2)c2ccccc12,0,0.3123023,8719 -263875,CC1=C(C(=O)Nc2ccccc2Cl)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.62792635,1394 -263891,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.11111554,22254 -263892,CC(=O)SC(C)CC(=O)Nc1ccccc1,0,0.22879706,13750 -263899,CCOC(=O)C1=C(C)NC(=O)NC1/C(C)=C/c1ccccc1,0,0.31233355,8718 -263907,COC(=O)C1=C(O)CSC1=Nc1cccc(C(F)(F)F)c1,0,0.49092665,3310 -263937,CS(=O)(=O)NCCSCc1c(F)cccc1Cl,0,0.17645687,17764 -263952,COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F,0,0.32606518,8136 -263953,CC1CN(C(=O)c2cc3ccccc3oc2=O)CC(C)O1,0,0.17047514,18218 -263959,Oc1c(Cl)cc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,0,0.44075972,4338 -263997,Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccccc2)n1,0,0.61326575,1531 -264000,C/C(=N\O)C(=O)OC1CC(C)CCC1C(C)C,0,0.15139854,19691 -264031,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc21,0,0.48287362,3446 -264048,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.06628687,23777 -264068,CCCCc1ccc(NC(=O)C2CCCO2)cc1,0,0.1921499,16517 -264096,CCOc1ccc(N(CC(=O)NCC(C)C)S(C)(=O)=O)cc1,0,0.30530617,9069 -264108,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.37946662,6091 -264109,Cc1cc(N=Cc2cc(Cl)ccc2O)no1,0,0.50515693,3048 -264113,Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl,1,0.28896433,9892 -264116,CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O,0,0.11987999,21771 -264117,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3o1)CC2,0,0.6360852,1312 -264135,COc1ccc(C)cc1N(CC(N)=O)S(=O)(=O)c1ccc(C)cc1,0,0.28794035,9957 -264140,COCCN(CCOC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,0,0.48088235,3478 -264144,CC(C)N(C(=O)COc1ccc(Br)cc1Cl)C(C)C,0,0.23904371,12991 -264156,Cc1cc(OCCOCCN2CCCC2)ccc1C(C)C,0,0.14217947,20352 -264159,CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1,0,0.6118222,1545 -264173,CN(CP(=O)(O)C(O)c1ccccc1)S(C)(=O)=O,0,0.16896269,18343 -264177,COCC(C)N=CC1=C(O)CC(C)(C)CC1=O,0,0.1059325,22525 -264218,C/C(=C\C(=O)c1ccncc1)Nc1ccccc1O,0,0.50760806,2986 -264226,CCOCCn1c(COc2ccccc2)nc2ccccc21,0,0.38963038,5770 -264228,O=C(CCc1ccccc1)NC1CCSC1=O,0,0.15454778,19431 -264229,CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O,0,0.24106608,12884 -264252,N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(O)cc1)CCCC2,0,0.5493212,2297 -264257,O=C1CC(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.2944002,9609 -264267,CCOc1ccc(C(=O)NCc2ccccn2)cc1,0,0.22145195,14285 -264282,Cc1ccc(C)c(OCCCCCn2ccnc2)c1,0,0.236021,13198 -264288,CCn1c(C)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.23321839,13439 -264292,CCCc1c(C)c2cccc(C)c2[nH]c1=O,0,0.4638899,3810 -264294,Cc1sc2ncnc(SCC(=O)c3cccs3)c2c1C,0,0.4125169,5053 -264308,Cc1ccccc1OCCCN1CCCC1,0,0.21739417,14574 -264337,CC(C)c1nccn1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.3742477,6270 -264341,CCOc1cccc(OCCCCN2CCOCC2)c1,0,0.2162882,14656 -264366,CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.14551483,20113 -264368,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccnc2)c1,0,0.19842745,16024 -264371,O=C(Cn1c(NCCO)nc2ccccc21)c1ccccc1,0,0.3417733,7496 -264372,COc1ccc2c(c1)C(=O)CC(c1ccccc1F)O2,0,0.321593,8343 -264381,CN(C)c1ccc(/C(=N\O)c2ccccc2)cc1,0,0.37391695,6279 -264392,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1c(Cl)cccc1Cl,0,0.2279031,13816 -264400,COc1ccc2c(C)c(C(=O)NCC(C)O)oc2c1OC,0,0.320716,8372 -264412,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1,0,0.20220824,15737 -264433,CCOC(=O)C1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1,0,0.06264904,23817 -264436,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)no1,0,0.3249961,8182 -264450,COCCCNC(=O)c1cccc(C(=O)NCCCOC)c1,0,0.17153126,18125 -264453,CN(C)C(=O)Oc1ccc(OC(=O)N(C)C)cc1,0,0.15815014,19149 -264483,CC(C)(C)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1,0,0.16360798,18748 -264490,COc1ccccc1N1C(=O)CC(Sc2nc(C)cc(C)n2)C1=O,0,0.4479719,4149 -264494,CC(C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1,0,0.674222,967 -264503,COc1ccccc1NC1C=CS(=O)(=O)C1,0,0.16850923,18378 -264528,Cc1onc(-c2ccccc2)c1C(=O)N1CCc2ccccc21,0,0.5404444,2422 -264529,COC(=O)c1cc(=O)c2ccc(OC)cc2o1,0,0.294981,9573 -264579,CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)c1,0,0.22383985,14133 -264587,C=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.6671049,1023 -264606,CCOc1ccc(C(=O)NCCCN(CC)CC)cc1,0,0.28479746,10146 -264612,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.24172361,12823 -264662,CNC(=O)NC1CCCCc2sccc21,0,0.2718552,10902 -264676,Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1C,0,0.1397872,20536 -264683,COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1,0,0.21230133,14990 -264697,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1,0,0.62738895,1400 -264731,CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,0,0.48401728,3419 -264732,CCCCOCCCNC(=O)c1ccccc1OCC,0,0.20551933,15472 -264743,CCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.081264384,23460 -264754,O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2n1,0,0.20820877,15260 -264758,COc1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)c1,0,0.32318154,8265 -264764,C=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.07685838,23573 -264765,CCN1C(=O)CS/C1=N\c1nccs1,0,0.18658613,16966 -264797,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(Cc4ccccc4)CC3)C2=O)cc1,0,0.20353399,15633 -264839,CC1(C)CC(=O)C(C=NC2CCCCC2)=C(O)C1,0,0.1757032,17823 -264850,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1,0,0.31757224,8499 -264861,CCC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C)s1,0,0.21505143,14758 -264869,COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1C,1,0.44237235,4291 -264872,COc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.32103953,8362 -264884,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,0,0.22348146,14157 -264890,CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1,0,0.27127388,10937 -264892,O=C(NC1CCCCC1)N1CCCc2ccccc21,0,0.22798699,13807 -264897,CCN(CC)CCOc1cccc(C(C)C)c1,0,0.31192368,8737 -264914,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)c1,0,0.21589503,14691 -264938,CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2,0,0.19422442,16348 -264942,CCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F,0,0.37826696,6136 -264952,COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c2ncccc2c1,0,0.53393996,2521 -264967,Nc1cc(Cl)c(N)cc1Cl,0,0.4105416,5118 -264969,O=C(O)c1cccc(-n2cnnn2)c1,0,0.075000145,23606 -264971,CCCc1ccc(OCC(=O)O)cc1,0,0.18431795,17160 -264995,Cc1onc(-c2ccccc2)c1C(=O)N1CCCc2ccccc21,0,0.54791474,2316 -265005,O=C(Nc1ccncc1)c1ccccc1F,0,0.25051162,12238 -265010,CC(=O)Nc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1,0,0.4464273,4180 -265012,O=C(Nc1cccc(Cl)c1Cl)c1ccncc1,0,0.31939593,8421 -265019,COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.27544656,10682 -265042,CC(=O)CC(=O)Nc1cccc2c1CCCC2,0,0.13566977,20812 -265044,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.23267718,13473 -265046,Oc1ccc(Br)cc1CN1CCN(c2ccccc2)CC1,0,0.35816446,6802 -265055,COC(=O)CNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.20278911,15694 -265070,COc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.17769766,17672 -265110,Cc1ccc(CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.176541,17756 -265116,COc1cc(NC(=O)Cc2ccccc2)cc(OC)c1,0,0.31678993,8536 -265125,O=C(NC1CCCCCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.38417348,5938 -265138,Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,0,0.2881646,9939 -265147,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1,0,0.31865445,8457 -265153,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1cccc(Cl)c1,0,0.2173636,14576 -265156,Cc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O,0,0.14280175,20315 -265176,CCCn1c(NCc2cc(C)ccc2O)nc2ccccc21,0,0.45324266,4039 -265205,N#CCCCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.44531137,4210 -265241,CCn1c(/C=N/n2cnnc2)nc2ccccc21,0,0.41338637,5035 -265247,CC(=O)Oc1c2occc2cc2ccc(=O)oc12,0,0.34772512,7237 -265251,COC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1,0,0.273153,10822 -265263,O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1,0,0.20484225,15528 -265288,CC(=O)CCc1c(C)[nH]c2ccc(NC(C)=O)cc2c1=O,0,0.22893117,13745 -265325,Cc1n[nH]c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0,0.64267606,1247 -265345,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)nc3)C2)cc1,0,0.59618706,1730 -265354,O=C1C=C(c2ccc(OC(F)(F)F)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.52547586,2667 -265365,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.30149016,9254 -265370,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2,0,0.24388477,12689 -265377,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.1642251,18709 -265386,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.19835939,16031 -265392,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCOCC2)cc1C,0,0.1404857,20484 -265412,O=C1C=C(c2ccc(O)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.5663906,2075 -265414,COC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,0,0.3853184,5892 -265423,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.371468,6353 -265463,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1,0,0.23630281,13180 -265466,Cc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccccc3)n2C)o1,0,0.15506552,19383 -265480,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccc(F)cc3)nc2s1,0,0.3496208,7142 -265495,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCC4)c2C3=O)cc1OC,0,0.64688724,1199 -265507,O=C1c2ccc(-c3ccc(F)cc3OCc3ccccc3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c21,0,0.3169539,8528 -265521,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1,0,0.1398649,20526 -265522,Cc1ccc(OCC(=O)Nc2ccc3c(c2)ncn3C)cc1,0,0.3304728,7947 -265531,COc1cccc(C(=O)NCCCc2ccccc2)c1OC,0,0.29458073,9599 -265544,CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)c1,0,0.42129523,4794 -265563,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.24631841,12524 -265564,COC(=O)C1=C(c2cccc(NC(C)=O)c2)C[C@@H]2CC[C@H]1N2C,0,0.17501327,17879 -265565,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C,0,0.22763722,13838 -265569,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.38209578,6010 -265578,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.12786101,21275 -265583,COc1ccc(NC(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c(OC)c1,0,0.24841622,12377 -265604,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.13589936,20800 -265639,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1,0,0.49712026,3180 -265646,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1,0,0.17611079,17786 -265648,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.24667083,12495 -265669,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,0,0.18167558,17374 -265670,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccccc1,0,0.18167558,17375 -265673,Cc1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1,0,0.17417133,17929 -265679,COc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.17293727,18011 -265686,CC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C,0,0.24870574,12359 -265700,COc1ccc2ccc(C(C)(C(C)=O)C(=O)OC(C)C)cc2c1,0,0.15244141,19614 -265705,C/C=C(\NC(C)=O)c1ccccc1,0,0.49131244,3305 -265756,CC(C)(C)C(C(=O)n1cccc1C#N)c1ccccc1,0,0.2743115,10751 -265760,CC#C[C@@H](CC)c1ccc2ccn(C)c2c1,0,0.28778628,9973 -265775,C/C(=N\O)c1ccco1,0,0.26956886,11054 -265782,CCC(ONc1ccccc1C(F)(F)F)(C(=O)NN(C)C)c1ccccc1,0,0.15926209,19058 -265815,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.2971783,9460 -265826,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.17276366,18022 -265831,O=C(Nc1ccon1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.22089978,14329 -265839,CCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.19496958,16293 -265858,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCCC2)c1,0,0.1546301,19421 -265864,CN(C(=O)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1)C1CC1,0,0.14585045,20078 -265878,CN(C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)C1CCCC1,0,0.19634071,16193 -265882,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CCCC1,0,0.17767762,17674 -265892,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1,0,0.15904228,19076 -265904,C=C[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](C=C)CC(C)C,0,0.52086616,2762 -265914,COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC,0,0.29246163,9714 -265936,COc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3,0,0.24203458,12802 -265943,Cc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.23470274,13304 -265947,COC(=O)c1ccccc1NS(C)(=O)=O,0,0.23324636,13437 -265972,COc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1,0,0.29828408,9411 -265973,COc1ccc(SCCN2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.16642398,18544 -265977,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](O)CCC2=O)cc1,0,0.21119021,15058 -265981,C[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1,0,0.15409347,19469 -266031,CC(=O)Nc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1,0,0.09621805,22939 -266065,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,0,0.28987604,9846 -266069,Cc1c(O)c(=O)ccn1C,0,0.26698098,11207 -266079,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1,0,0.14929205,19855 -266105,CC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.28446382,10179 -266143,CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccnc2)c1,0,0.12818007,21258 -266169,CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.35232455,7032 -266195,COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1,0,0.15784031,19178 -266199,COCCCn1c(SCC(=O)NC(C)C)nnc1-c1ccccc1,0,0.14691438,20018 -266205,CC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1,0,0.11705496,21934 -266211,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1OC,0,0.14645635,20038 -266213,Cc1cccc2cc(C#N)c(N3CCCC3)nc12,0,0.5823205,1896 -266214,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1,0,0.17144503,18134 -266215,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl,0,0.27951944,10451 -266232,COC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.21569127,14709 -266252,Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C,0,0.23811245,13063 -266266,COCCCNC(=O)c1ccc2c(c1)OCO2,0,0.15602876,19310 -266271,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2,0,0.5216227,2750 -266309,CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)cc(OC)c3)n2)cc1OCC,0,0.23465483,13311 -266411,N#CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.1531016,19560 -266416,CCOC(=O)Nc1sc(=S)n(C)c1C,0,0.23334539,13429 -266427,CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.19918579,15961 -266432,Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1,0,0.41708812,4929 -266451,COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC,0,0.19236635,16505 -266454,CCn1c(CNc2ccccc2Cl)nnc1SCCN1CCCCC1,0,0.13816752,20633 -266455,COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1,0,0.16880271,18354 -266457,CCCCCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1500598,19805 -266458,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.11553417,22034 -266485,CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1,0,0.47402832,3615 -266494,OCCNCC(O)Cn1ccc2ccccc21,0,0.21403638,14847 -266498,CCNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1,0,0.24737766,12440 -266507,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15625381,19292 -266521,COc1ccc(CCn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1OC,0,0.17840071,17606 -266525,CCc1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,0,0.37268606,6318 -266526,O=C(NCc1ccccc1F)C1CCCN1C(=O)NCc1ccccc1,0,0.08053396,23480 -266540,CCN(CC)S(=O)(=O)c1ccccc1/C=N\O,0,0.42657527,4671 -266581,CNC(=O)CSc1nnnn1-c1ccc(C)cc1C,0,0.12137739,21691 -266595,COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)c1,0,0.22320333,14179 -266601,CCOC(=O)C1C2C=CC3(CN(c4ccccc4CC)C(=O)C13)O2,0,0.18092924,17421 -266651,CCN1C(=O)C(O)(CC(=O)c2cc(C)ccc2C)c2ccccc21,0,0.45713624,3943 -266708,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.23018588,13653 -266714,COc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1,0,0.20761657,15297 -266725,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.08138332,23455 -266726,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)c2ccccc21,0,0.15371017,19508 -266728,COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.2770661,10597 -266745,CC(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1,0,0.2687452,11108 -266748,Cc1cccc(NC2=NCCCS2)c1C,0,0.3015985,9249 -266764,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.1957787,16235 -266786,CCOCC(=O)Nc1nnc(SCCOC)s1,0,0.211818,15011 -266850,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.12759228,21289 -266893,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccnc1,0,0.1157505,22017 -266926,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1,0,0.24677661,12489 -266927,COc1ccc2nc(NC(=O)CSc3nc4cccnc4n3C)sc2c1,0,0.6243022,1432 -266929,c1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.49847504,3161 -266946,COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N,0,0.3496355,7141 -266947,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,0,0.23640417,13173 -266952,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.13978922,20535 -266969,CC(=O)Nc1cccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1,0,0.26900482,11091 -266987,COc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1,0,0.21614575,14670 -266998,NC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N,0,0.8668329,119 -266999,CC(C(=O)N1c2ccc(F)cc2CCC1C)N1C(=O)c2ccccc2C1=O,0,0.15548874,19354 -267003,O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1,0,0.14939158,19847 -267020,CC(C)n1c(Sc2nccn2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.11642466,21970 -267044,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.30783758,8938 -267063,CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.33223033,7876 -267072,COc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC,0,0.15255345,19604 -267079,Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)CO2,0,0.1407389,20460 -267084,Cc1cccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1,0,0.3629901,6616 -267086,CCC(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.122266985,21633 -267090,CCCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.19293444,16451 -267099,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C)s1,0,0.2341879,13350 -267124,Cc1ccc(C(=O)O)c(C(=O)Nc2nc(C)cs2)c1,0,0.13461144,20874 -267150,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.25828275,11742 -267191,COc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc(OC)c1OC,0,0.40765798,5200 -267196,CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.10987844,22314 -267198,CCOc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1,0,0.18975481,16722 -267228,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.14820646,19928 -267230,COCCNC(=O)C1CCCN(c2ncccn2)C1,0,0.20716484,15339 -267262,CS(=O)(=O)Nc1cccc(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.35079467,7094 -267266,COCc1nc2ccccc2n1Cc1ccccc1,0,0.34671852,7287 -267312,Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC(C)C)CC2)n1,0,0.3030888,9185 -267341,Cc1ccc(S(=O)(=O)Nc2nonc2C)cc1,0,0.2826744,10283 -267344,Cc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.1738208,17944 -267350,CCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1,0,0.38986942,5763 -267351,CC(CN1CCCCC1)OC(=O)Cc1ccc(Cl)cc1,0,0.18780965,16871 -267359,CCOc1ccc(C(=O)NCc2ccncc2)cc1,0,0.19764137,16092 -267369,COC(=O)CN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.24275038,12748 -267373,C=COCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21,0,0.22610013,13965 -267381,COc1ccc(CSc2nnc(C)n2N)cc1,0,0.17909776,17547 -267384,CCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1C,0,0.3448015,7359 -267385,CCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1,0,0.1797195,17495 -267390,O=C(CCCOc1ccc(Cl)cc1)Nc1nncs1,0,0.23510283,13272 -267398,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.13634478,20769 -267423,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.09731559,22890 -267428,Cc1sc2ncn(CCC(=O)O)c(=O)c2c1C,0,0.1406312,20474 -267439,CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CC)s1,0,0.4807027,3484 -267440,CN(C)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.44660857,4176 -267443,COC(=O)c1ccccc1NC1OC(=O)c2ccccc21,0,0.415567,4975 -267476,O=C1CCCc2nc(N3CCCCC3)sc21,0,0.18592338,17024 -267506,Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.2752642,10694 -267535,Cc1nnc(N(C)C(=O)c2cccnc2)s1,0,0.19131905,16596 -267551,O=C(Oc1cccc2c(O)cccc12)c1ccccc1,0,0.52927047,2600 -267580,COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1OC,0,0.17865264,17581 -267589,CCc1ccc(NC(=O)c2cccnc2)cc1,0,0.2161192,14671 -267593,Cc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccn2)c1C,0,0.24737392,12441 -267602,Cc1c(Cl)cccc1NC(=O)CC(C(=O)O)C1CCCO1,0,0.09822366,22852 -267621,C=CCC1(O)C(=O)Nc2ccccc21,0,0.31068027,8793 -267623,COC(=O)c1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.12191395,21657 -267624,Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccccc2)n1,0,0.45398325,4014 -267634,O=C(NCc1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.16351429,18758 -267647,N#CCSc1nc2c(cc1C#N)CCCC2,0,0.33223307,7875 -267657,COc1cc(OC)cc(C(=O)N2c3ccc(F)cc3CCC2C)c1,0,0.51981455,2781 -267666,COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC,0,0.71818393,664 -267679,COc1cccc(NC(=O)N2CCCC2C(=O)NCC(C)C)c1,0,0.114627436,22088 -267706,CCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.34779212,7234 -267727,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.15901029,19081 -267753,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.23525782,13258 -267759,CCOc1ccc(N2C(=O)CSC23CCCCC3)cc1,0,0.18981877,16717 -267778,Cc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.15154879,19679 -267781,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.44745418,4162 -267785,Cc1cc(C)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1,0,0.26237184,11486 -267830,CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1,0,0.23881443,13011 -267836,Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.32894978,8016 -267856,CCOc1cc(-c2c(C)c(C)nc(N)c2C#N)ccc1O,0,0.8382043,177 -267870,CCCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,0,0.39234304,5677 -267871,CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.13537772,20834 -267876,O=C(NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.22050235,14365 -267913,CCOC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.28399333,10205 -267946,CCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C,0,0.09564892,22954 -267963,O=C(Nc1cccc(Cl)c1Cl)C1CCN(c2ncccn2)CC1,0,0.26976904,11037 -267972,CCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.13759775,20674 -267982,O=C(NC1CCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.43300298,4511 -268001,Cc1ccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C,0,0.3549131,6921 -268019,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc1,0,0.38054827,6059 -268029,COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1,0,0.18736665,16898 -268045,Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C#N)c2C)c1C,0,0.5707081,2029 -268049,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O,0,0.27342236,10803 -268069,CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC,0,0.18312386,17252 -268099,Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1,0,0.15605313,19308 -268113,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2C)n1,0,0.096530594,22926 -268124,Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1,0,0.2375107,13105 -268133,O=C(c1ccco1)N(CC1CCCO1)c1nc(-c2ccccc2)cs1,0,0.20228344,15729 -268177,COc1ccc(CCNC2CCN(C)CC2)cc1OC,0,0.2456793,12577 -268227,Cc1cccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(=O)[nH]c12,0,0.24034317,12922 -268229,COc1ccc(NC(=O)C2CCCN(C(=O)NC3CCCCC3)C2)cc1OC,0,0.18210821,17342 -268236,C1=CC2c3ccccc3NC(c3ccncc3)C2C1,0,0.41791305,4905 -268250,CCOC(=O)C1(C)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.17529278,17852 -268267,O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2,0,0.23020309,13649 -268292,CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.16909276,18330 -268294,COc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C)c1,0,0.19037858,16674 -268297,CCc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.15570748,19336 -268301,COc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1,0,0.48647186,3384 -268306,Cc1cccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.28937748,9868 -268329,N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,0,0.3836219,5957 -268367,CCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.32214063,8315 -268393,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccco2)cc1,0,0.44584885,4196 -268427,COc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,0,0.13530375,20839 -268457,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.16671348,18525 -268462,Cn1cc(C(=O)c2ccc(F)cc2)cc1-c1nc2ccccc2n1C,0,0.5914667,1779 -268485,Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1,0,0.7045794,746 -268489,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1,0,0.23389222,13386 -268510,O=C(CN1C(=O)COc2ccccc21)N1CCCc2ccccc21,0,0.15519539,19377 -268525,O=C(O)c1cccc(S(=O)(=O)NCc2cccs2)c1,0,0.05116483,23931 -268527,CCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N,0,0.29422933,9619 -268547,Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1,0,0.2792771,10464 -268561,CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1,0,0.5244776,2689 -268572,COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.34834394,7201 -268575,CCOC(=O)c1[nH]c(C)c(/C=N/O)c1C,0,0.5221828,2738 -268589,Cc1nc(SCC(=O)O)c2oc3ccccc3c2n1,0,0.12957686,21167 -268598,Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)NCc3ccco3)n12,0,0.2646196,11352 -268600,Cc1ccc(CC(=O)Nc2nncs2)cc1,0,0.2516093,12158 -268607,CC(C)CNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.38576946,5882 -268616,CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1,0,0.16821215,18406 -268636,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,0,0.41551304,4977 -268649,CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1,0,0.24551532,12584 -268650,Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3CC3CCCO3)CC2)c1C,0,0.28987935,9845 -268651,CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(F)c2)C1,0,0.14065237,20471 -268665,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C,0,0.222728,14213 -268679,CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C)ccc32)CC1,0,0.31506723,8596 -268681,CCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CC,0,0.21004611,15137 -268696,CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.52630407,2660 -268714,CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2occc21,0,0.27097732,10956 -268719,CC1(C)CC(c2csc(N)n2)CCO1,0,0.24309741,12727 -268756,C=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)O)cc1,0,0.37543598,6233 -268764,CC(C)(C)CC(=O)Nc1nnc(-c2cccs2)s1,0,0.1555331,19347 -268775,Cc1ccc(-c2noc(CN3CCC(C(N)=O)CC3)n2)cc1,0,0.05595287,23891 -268793,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.20603946,15424 -268798,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1,0,0.24194431,12811 -268825,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.44563177,4202 -268826,N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12,0,0.44192338,4304 -268840,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1O,0,0.7459602,512 -268841,CCc1nnc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)s1,0,0.23577324,13217 -268851,Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.2619739,11516 -268857,C=CCn1c(SCCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C,0,0.057562526,23882 -268876,COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.12523566,21451 -268881,O=C(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCO,0,0.10584429,22531 -268889,Clc1cccc(Cl)c1COc1ccccn1,0,0.3382794,7630 -268893,COc1cccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccoc2C)c1,0,0.14024355,20500 -268907,CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1ccccc1,0,0.06284082,23814 -268911,COCCN(C(C)=O)c1nnc(-c2cnccn2)s1,0,0.12999216,21150 -268937,CCOC(=O)c1cc2sccc2n1CC(=O)N1CCc2ccccc21,0,0.17609356,17789 -268948,COCCSc1nnc(NC(=O)C2CCCCC2)s1,0,0.21058509,15106 -269056,CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1,0,0.16390039,18736 -269069,Cc1ccc2c(c1)c(C)cc(=O)n2CCC(=O)O,0,0.19319896,16434 -269075,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1,0,0.15739967,19212 -269100,O=C(Nc1ccccc1)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.22794685,13811 -269108,CC(c1ccccc1)n1cc(C(=O)NCc2ccccn2)nn1,0,0.21004465,15138 -269109,COc1ccc(Cn2c(C3CC3)nc3ccc(NC(C)=O)cc3c2=O)cc1,0,0.3931367,5649 -269127,CCOC(=O)c1cc2occc2n1CC(=O)NC1CCCCC1C,0,0.09110153,23132 -269137,COC(=O)CC1=C(C(=O)OC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1,0,0.2724736,10862 -269212,COCCn1nnnc1SCC(=O)c1ccccc1,0,0.13632794,20770 -269216,CCc1ccc2[nH]cc(C(=O)N3CCCCCC3)c(=O)c2c1,0,0.31082645,8785 -269258,CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2,0,0.4519657,4061 -269282,Nc1ccccc1SCC(=O)N1CCc2ccccc21,0,0.19879839,15994 -269295,c1ccc2c(c1)CNc1ccccc1O2,0,0.33875725,7612 -269334,C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC,0,0.12554593,21434 -269346,COc1ccc(S(=O)(=O)N2CCSC2c2ccccc2)cc1,0,0.19219103,16515 -269348,C/C(Cl)=C\Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22249982,14221 -269383,COc1ccc(S(=O)(=O)N2CCSC2c2ccc(OC)c(OC)c2)cc1,0,0.41623983,4958 -269400,Cc1cnn(Cc2ccccc2)c1N,0,0.6284785,1387 -269408,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17239599,18054 -269420,CC1Oc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O,0,0.104338415,22606 -269446,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.14549778,20115 -269461,CC(C)c1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)s1,0,0.22233437,14234 -269530,CCOC(=O)C1(Cc2ccccc2)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21,0,0.13877316,20589 -269551,CCCOc1cccc(C(=O)Nc2nnn(CCC)n2)c1,0,0.24458785,12648 -269552,CC1CCCCN1C(=O)c1ccccc1NC(=O)c1ccco1,0,0.22536616,14010 -269559,COCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.18436798,17153 -269586,COc1ccccc1Nc1nc(N)nc(CSc2nccc(C)n2)n1,0,0.33884025,7608 -269591,COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1,0,0.288701,9912 -269599,Cc1ccc(N2CC(C(=O)OCC(=O)C(C)(C)C)CC2=O)cc1C,0,0.09155214,23109 -269639,CCOC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1,0,0.085975386,23323 -269647,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCCC2,0,0.13671243,20741 -269648,Cc1nc(N2CCC(C(N)=O)CC2)c2nnn(Cc3ccccc3)c2n1,0,0.17753543,17684 -269668,CC(C)n1nnnc1SCC(=O)NCc1cccs1,0,0.1782483,17620 -269676,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1,0,0.12143043,21688 -269706,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)CC1,0,0.10420286,22612 -269738,O=C(O)C1CC(c2ccccc2F)=NO1,0,0.3070223,8969 -269756,CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl,0,0.45897445,3913 -269760,Cc1ccc(OCc2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.35383332,6983 -269766,CCOc1cc(C(=O)Nc2cc(C)ccn2)cc(OCC)c1OCC,0,0.515883,2837 -269771,CC(C)(C#N)Nc1ccccc1,0,0.322388,8308 -269776,CCN=C1SC(C(=O)Nc2cccc(C(=O)O)c2)CC(=O)N1CC,0,0.067017265,23761 -269786,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)NCc1ccccc1,0,0.12202577,21648 -269796,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccccc1,0,0.0860663,23320 -269803,CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1,0,0.28667706,10032 -269858,COc1cccc(NC(=O)Cc2cccs2)c1,0,0.2187973,14482 -269871,CCOC(=O)C(NCCCO)c1ccccc1,0,0.20444568,15561 -269878,CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1,0,0.2464031,12519 -269879,CCc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1CC,0,0.267223,11194 -269885,CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1,0,0.15462328,19422 -269898,NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.18949337,16736 -269915,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1Br)OCO2,0,0.5250514,2681 -269921,CC(C)CCOc1cccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.09776988,22876 -269960,CC(C)(C)NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.16359018,18751 -269985,Cc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1C,0,0.30276918,9203 -269989,CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1,0,0.14353077,20272 -270000,CCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O,0,0.17142639,18135 -270001,CCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1,0,0.27067637,10970 -270010,Nc1nc2n(n1)C(c1cccs1)CC(c1ccccc1)N2,0,0.23878123,13015 -270025,Cc1nc2cc(C(=O)O)ccc2s1,0,0.15406922,19472 -270041,CCC(=O)N1CCN(c2nc(C)nc3sc(C)c(C)c23)CC1,0,0.20332056,15652 -270042,CNc1nnc(-c2ccncc2)s1,0,0.16491762,18653 -270056,CCCn1c(SCC(=O)Nc2ccccc2CC)nnc1C(C)C,0,0.20744744,15312 -270078,COc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1,0,0.5071715,2995 -270081,CCOc1ccccc1NC(=O)CSc1nc2cccnc2n1C,0,0.37396723,6277 -270094,CCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07578005,23591 -270133,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)cc3)CC2)cc1,0,0.2621719,11499 -270156,Cc1cccc(NC(=O)Cn2nnc(-c3cccs3)n2)c1C,0,0.17698605,17718 -270157,CCCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2,0,0.36397505,6580 -270178,COc1cccc(NC(=O)COC(=O)c2cccnc2)c1,0,0.102945045,22662 -270197,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.17154557,18124 -270203,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccncc2)c1,0,0.22089556,14330 -270226,CCCc1cc(Nc2cccc(OC)c2)n2ncnc2n1,0,0.28793883,9958 -270273,O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1,0,0.68754023,865 -270295,CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C)c1,0,0.12471957,21484 -270298,Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)o2)cc1,0,0.27178952,10905 -270303,COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.1902429,16682 -270304,COc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.30975223,8832 -270311,Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1,0,0.25788483,11773 -270315,COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.09007763,23178 -270333,CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,0,0.2044798,15557 -270334,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1,0,0.13459176,20876 -270337,Cc1ccc(C)c(N2CCN(C(=O)c3cc4sccc4n3C)CC2)c1,0,0.5427283,2392 -270342,Cc1cccnc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.23732792,13115 -270348,COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.34105048,7526 -270359,CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21,0,0.13442753,20884 -270370,CCCc1cc(N2CCCC(C(=O)Nc3c(OC)cccc3OC)C2)n2ncnc2n1,0,0.28499135,10135 -270375,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)N1CCCCC1,0,0.09994381,22785 -270406,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.18636794,16982 -270437,O=C(c1cccs1)N1CCOCC1,0,0.22062738,14356 -270439,CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCOCC1,0,0.19204293,16527 -270442,Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12,0,0.16777588,18446 -270467,Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.099717624,22793 -270491,CC(=O)c1coc2ccc(OCC(=O)O)cc12,0,0.2242153,14102 -270507,COCCCNC(=O)C1CCCN(C(=O)Nc2ccc(OC)cc2)C1,0,0.1794547,17512 -270530,O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n13)CCCC2,0,0.4886174,3347 -270550,Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.21273981,14939 -270557,COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C,0,0.5031622,3076 -270564,O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.24155928,12839 -270577,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1,0,0.1277032,21286 -270628,COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CC(C)C,0,0.33596778,7729 -270633,Cc1nnc(NC(=O)C2CCCO2)s1,0,0.12573662,21419 -270654,CCOC(=O)CC(=O)N1CC2(C)CN(C(=O)CC(=O)OCC)CC(C)(C1)C2=O,0,0.1538016,19500 -270678,COC(=O)c1ccccc1NC(=O)CN1C(=O)CSC1=O,0,0.06421035,23802 -270690,CCN(CC)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.16667068,18528 -270704,Cc1ccc2c(c1)N(CC(=O)Nc1ccc3c(c1)OCCO3)C(=O)CO2,0,0.18689382,16939 -270707,COCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccncc2)s1,0,0.1367279,20739 -270717,CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.20043582,15874 -270722,CCOC(=O)C(C(C)=O)c1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.09745538,22884 -270740,COc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1,0,0.11369282,22138 -270742,COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1,1,0.52728945,2639 -270752,CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1,0,0.24424402,12678 -270765,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccco1,0,0.21472543,14783 -270786,CC(C)C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.17237447,18055 -270791,CCn1nnnc1SCC(=O)Nc1nnc(C(C)C)s1,0,0.13919595,20564 -270803,CCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.16530426,18616 -270806,Cc1c(Cl)cccc1NC(=O)CCN1CCCC(C)C1,0,0.20643605,15394 -270816,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccnc1,0,0.123088166,21601 -270829,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCO2,0,0.11135953,22244 -270831,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)c1ccccc1,0,0.21417026,14833 -270835,CSc1nnc(-c2cc3ccccc3cc2O)n1C,0,0.39423198,5622 -270845,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.19958161,15930 -270850,CCC(C)(C)NC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.1275383,21297 -270851,CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.37352562,6290 -270889,Cc1cc(C)cc(NC(=O)NCc2nnc(SCc3ccccc3)n2C)c1,0,0.2069523,15355 -270890,Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c12,0,0.24864489,12364 -270899,COc1c(O)cccc1-c1nnn(CCC(=O)OCC(=O)c2ccccc2)n1,0,0.30926135,8857 -270935,NC(=O)C1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2)CC1,0,0.20399337,15598 -270959,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1,0,0.5299496,2582 -270964,CCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1C(C)C,0,0.19633383,16194 -270968,COc1cccc(N2CC(C(=O)OC(C)C(=O)c3ccccc3)CC2=O)c1,0,0.16533466,18611 -270975,Cc1ccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1,0,0.39708623,5552 -271017,C=CCN(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1,0,0.15667337,19265 -271036,C=CCNC(=O)c1ccc2c(c1)nnn2C,0,0.24049067,12912 -271046,CC(C)C(c1nnnn1C1CCCC1)N1CCCc2ccccc21,0,0.16539432,18609 -271057,CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(O)c1,0,0.34546894,7331 -271076,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.12374704,21548 -271086,Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=O)NCc3ccccc3)cc12,0,0.23687078,13140 -271092,O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccccc1,0,0.3662559,6497 -271115,O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCOCC1,0,0.13546644,20826 -271125,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1cccs1,0,0.13080542,21095 -271138,COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.26501578,11331 -271185,CCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.31093165,8779 -271209,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.16219321,18858 -271210,Cc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2C)cc1,0,0.10263067,22676 -271214,COc1cccc(-n2nnnc2SCC(=O)NCCc2ccccc2)c1,0,0.2821428,10310 -271217,CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1OCC,0,0.18318783,17247 -271220,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.16880186,18355 -271231,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1,0,0.34586492,7321 -271246,COCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1695152,18294 -271256,COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1,0,0.39875787,5490 -271283,CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCCC1,0,0.2600761,11630 -271291,Cc1nc2ccc(N)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.51038706,2937 -271326,CCOc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.17203902,18087 -271338,COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C)CC2)cc1,0,0.42688566,4662 -271389,O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.23796076,13076 -271395,CCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17711832,17709 -271401,O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21,0,0.15103984,19719 -271406,CCCNC(=O)CSc1nnc(-c2ccco2)n1C,0,0.11115645,22251 -271409,CCOc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.19406237,16360 -271465,COCCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl,0,0.16925578,18316 -271487,COc1ccccc1NC(=O)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.1352556,20843 -271495,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4cccnc4)c3nc12,1,0.96711475,6 -271496,CCCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.1636653,18746 -271515,Cc1cc(N)n2ncc(-c3ccccc3)c2n1,0,0.47275713,3636 -271518,Cc1cc(NC(=O)c2ccc(Cl)cc2)no1,0,0.30399373,9132 -271519,COC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.28798738,9955 -271562,CC(C)c1nc2ccccc2c2nnc(SCC(=O)NCc3ccco3)n12,0,0.33079103,7930 -271563,CCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C,0,0.14920667,19860 -271569,Cc1ccc(-c2nnn(CC(=O)NC3CC4CCC3C4)n2)cc1,0,0.0773759,23561 -271570,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1,0,0.4283823,4632 -271588,N=C1C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCO,0,0.34798393,7222 -271591,CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1,0,0.42887735,4620 -271605,CCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,0,0.34224755,7474 -271614,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.2408174,12892 -271615,COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.4086371,5178 -271656,O=C(NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.18468998,17118 -271674,COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.35193262,7049 -271685,CC1=C(C)C(=O)N(c2ccccn2)C1=O,0,0.3773287,6159 -271698,O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1F,0,0.3799388,6076 -271707,COc1ccccc1NC(=O)N1CCCC1C(=O)NC1CCCCC1,0,0.10304657,22657 -271712,CCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.18720905,16911 -271740,COc1ccccc1N=c1oc2cc(O)ccc2cc1C(=O)NCC1CCCO1,0,0.62058264,1467 -271741,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.29932448,9366 -271750,CC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O,0,0.12670372,21351 -271790,CCOC(=O)c1sc2ncn(C(C)C(=O)OCC)c(=O)c2c1C,0,0.26382497,11397 -271799,Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)N1CCOCC1)c1nnnn12,0,0.24228969,12784 -271808,CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C,0,0.77712095,375 -271811,CCOc1ccccc1C(=O)Nc1nccs1,0,0.33597264,7728 -271831,NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.11770892,21898 -271842,COc1ccc2[nH]c(=O)c(CN(C(C)=O)c3cccc(C)c3)cc2c1,0,0.34242824,7463 -271844,Cc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1,0,0.15527369,19372 -271853,c1csc(-c2ccc3ccccc3n2)c1,0,0.55108124,2272 -271854,CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.21222055,14995 -271921,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.29640618,9502 -271923,Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1,0,0.114161976,22114 -271948,COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl,0,0.09728976,22892 -271958,COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3,0,0.22299296,14193 -271966,CCC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.21921268,14452 -271977,CCc1ccc(CCC(=O)Nc2nccs2)o1,0,0.37167263,6341 -271978,Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCOCC2)cc1,0,0.17819558,17625 -271979,Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1,0,0.28318924,10248 -271985,CCn1c(NC(=O)c2cccs2)nc2ccccc21,0,0.37668574,6183 -271999,CCCCC(=O)Nc1ccc(NC(=O)C(C)C)cn1,0,0.1444519,20195 -272003,CCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.19348368,16410 -272004,CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S,0,0.2927233,9698 -272015,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1cccc2ccccc12,0,0.30898517,8870 -272060,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccccc1,0,0.18389475,17185 -272071,CC(C)CNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.17355035,17964 -272075,CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(COC)n1,0,0.39020526,5757 -272115,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1OC,0,0.21239895,14977 -272137,O=c1c2ccccc2nc(SCc2ccccc2)n1Cc1ccco1,0,0.40805006,5189 -272138,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccc(N(C)C)cc2)cc1,0,0.2465844,12506 -272142,Cc1cccc(OCCCC(=O)Nc2nccs2)c1,0,0.25432527,11996 -272154,COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.472915,3633 -272165,O=C(CCCOc1ccccc1)Nc1nnc(C2CCCO2)s1,0,0.21069588,15098 -272169,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24148293,12848 -272174,COc1ccc(S(=O)(=O)N2CCSC2c2ccc(N)cc2)cc1,0,0.24741586,12435 -272218,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)C,0,0.20814413,15264 -272226,COc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1,0,0.17426945,17926 -272239,Nc1nonc1C(=O)NCCNC(=O)c1ccccc1F,0,0.19952258,15935 -272255,Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)o2)cc1,0,0.25219688,12121 -272268,CC(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,0,0.4236865,4739 -272270,CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C,0,0.1895768,16732 -272272,CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1,0,0.2193755,14443 -272279,CCCCN1CCC(C#N)(Nc2ccccc2)CC1,0,0.21959983,14424 -272280,O=C(NCc1cccs1)c1ccc(N2CCCCC2)nc1,0,0.1303841,21121 -272311,c1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.21693505,14615 -272318,CCCNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1,0,0.12199771,21649 -272332,Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2cc1C,0,0.41457564,5002 -272354,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2,0,0.18316336,17248 -272394,O=C(NCCO)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.18962555,16731 -272402,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14544466,20118 -272435,Cc1ccc(-c2nnc(CSc3nc(C)nc4sc(C)c(C)c34)o2)cc1,0,0.1915639,16574 -272450,Cc1ccc(-c2cnc(N)n2C)cc1C,0,0.36988616,6396 -272491,COCCn1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O,0,0.13156833,21057 -272500,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.13288037,20967 -272508,O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.14597529,20068 -272511,COc1cccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c1,0,0.39104164,5727 -272526,Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1,0,0.32170433,8333 -272619,COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C)n2)cc1OC,0,0.20804055,15273 -272635,COc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1,0,0.08028455,23490 -272636,Cc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1,0,0.19734704,16116 -272660,O=C(NCC1COc2ccccc2O1)c1cn(Cc2ccc(F)cc2)nn1,0,0.23405923,13367 -272665,COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1,0,0.11946775,21793 -272668,O=S1(=O)N=C(SCCO)c2ccccc21,0,0.22999814,13669 -272712,O=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.1503819,19776 -272727,COc1ccc(-c2nnco2)cc1OC,0,0.26413956,11387 -272732,Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2nsnc12,0,0.534362,2515 -272766,CC(=O)Nc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.18670835,16956 -272778,CCN(CC)C(=O)Nc1ccc2c(c1)nnn2C,0,0.15979612,19027 -272795,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1sccc1C,0,0.12081794,21726 -272811,COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21,1,0.9645327,9 -272817,COc1ccc(Cn2nnnc2C(C(C)C)N2CCc3ccccc32)cc1,0,0.40206727,5378 -272824,COc1ccc(C(OC(=O)c2c(C)noc2C)C(=O)NC2CCCC2)cc1,0,0.17148292,18128 -272853,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c12,0,0.5507514,2278 -272865,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.18540612,17063 -272867,O=C(c1nc[nH]c1C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.5232067,2722 -272877,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1,0,0.20011513,15896 -272881,CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)CC1,0,0.111937426,22225 -272924,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.19808227,16061 -272925,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.19808227,16062 -272931,Cn1cnc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.10604354,22521 -272964,COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.46374908,3815 -272981,Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1,0,0.55662113,2187 -272983,Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.45584646,3978 -273008,COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OCC1CC1,1,0.801908,282 -273016,O=S(=O)(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.3883939,5806 -273022,Cc1cc(F)cc(C)c1Cn1cnc2c(cnn2C(C)(C)C)c1=O,0,0.48632032,3387 -273062,COc1cccc(-c2csc3ncnc(Sc4nnnn4C)c23)c1,1,0.7079163,721 -273068,Cn1nnnc1Sc1ncnc2scc(-c3ccc(C#N)cc3)c12,0,0.77903974,366 -273102,COc1cccc(S(=O)(=O)NC2CCN(C#N)C2)c1,0,0.17119536,18158 -273119,Nc1ccc2sc(N)nc2c1,0,0.26446402,11363 -273121,CC(=O)Nc1nc2cc(C(N)=O)ccc2s1,0,0.3299505,7963 -273123,COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(C(F)(F)F)cc1)N2C,0,0.25646684,11854 -273135,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1Br,0,0.13717432,20702 -273151,COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.2853026,10109 -273152,COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.2853026,10110 -273160,CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12,0,0.2729393,10836 -273164,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1Br)C[C@@H](O)[C@H]2O,0,0.28341,10237 -273166,Cc1ccccc1CN1Cc2cccc3c2[C@@H](CC1=O)[C@H](O)[C@H](O)C3,0,0.3487801,7181 -273184,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)C1(C#N)C#N,0,0.61831033,1479 -273187,C=C[C@@H]1c2cccc(C)c2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N,0,0.2513049,12176 -273202,C=CCN(CC1=C(N2CCCC2)COC1=O)C(=O)OCc1ccccc1,0,0.1529901,19570 -273222,COc1cc(C)nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.662504,1057 -273228,Fc1ccccc1-c1cc2ncccc2cn1,0,0.55024344,2281 -273233,COC(=O)c1ccc(-c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)cc1,0,0.85487264,133 -273238,COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1,1,0.6914042,835 -273250,N#Cc1ccc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc1,0,0.56478804,2091 -273256,COc1cc2c(C#CCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.58056253,1916 -273267,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1,0,0.39825767,5511 -273288,CC(=O)NC(C)c1cc(Cl)c2ccccc2c1O,0,0.39236933,5676 -273289,CC(=O)NC(c1cccs1)c1cc(Cl)c2ccccc2c1O,0,0.59179825,1773 -273320,COc1ccc(-c2cc3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1,0,0.7641891,432 -273334,COc1cc(-c2ccc3sc(-c4ccsc4)c(C#CCO)c3c2)cc(OC)c1OC,0,0.7827027,354 -273337,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OC)nc3)c2c1,0,0.86297506,122 -273354,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)cc1,0,0.24017908,12928 -273355,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)cc1,0,0.27433473,10748 -273361,COCc1ccc(-c2ccc3c(c2)c(C#Cc2ccsc2)c(-c2cc(OC)cc(OC)c2)n3C)cc1,0,0.19940995,15942 -273363,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccccc4OC)ccc3n2C)c1,0,0.43806517,4392 -273371,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(Br)ccc3n2C)c1,0,0.5191705,2794 -273374,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cccc5[nH]ccc45)cc23)cc1,0,0.50527036,3045 -273383,Cc1n[nH]c(=O)nc1NCc1ccccc1Cl,0,0.36604616,6510 -273388,COc1ccccc1-c1sc2ccccc2c1-c1ccccc1OC,0,0.8161471,242 -273395,COc1ccc2sc(-c3ccccc3OC)c(C#CC(C)(C)O)c2c1,0,0.8164162,241 -273409,COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(O)cc1)OCO3,0,0.7140818,682 -273413,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2-c2ccc(O)cc2)cc1,0,0.7735562,386 -273416,COc1ccc(-c2sc3ccc(OC)cc3c2-c2ccc(OC)c(F)c2)cc1,0,0.7703278,398 -273418,COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CC(C)(C)O)c2c1,1,0.78686106,332 -273431,COc1cc2cc(CCOC(=O)c3ccc(F)cc3)oc(=O)c2cc1OC,0,0.61624444,1503 -273451,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(Br)cc1,0,0.69939303,779 -273460,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(C(F)(F)F)cc2)c1,0,0.6927971,829 -273478,COc1ccc(-c2cc3ccccc3cn2)cc1,0,0.6388373,1283 -273491,Fc1cccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)c1,0,0.77077967,397 -273509,O=c1oc(CCCO)cc2ccc(C#Cc3ccsc3)cc12,0,0.48118722,3469 -273515,COc1ccc(-c2cc3ccccc3c(=O)n2N)cc1,0,0.49420068,3237 -273556,COc1cc(F)cc(-c2ccc3c(c2)c(-c2cccs2)c(-c2cc(OC)cc(OC)c2)n3C)c1,0,0.48476824,3412 -273590,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.29060066,9807 -273592,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.2580792,11757 -273597,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.34321144,7425 -273599,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.2873509,10002 -273607,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)CCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.40761396,5202 -273659,C[C@@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.52482265,2685 -273673,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.19244389,16501 -273676,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.16763623,18462 -273693,Cc1nc2ccc(Cl)cc2[nH]1,0,0.4338159,4490 -273700,CC(=O)Nc1ccccc1C,0,0.23394795,13381 -273706,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.18196534,17354 -273712,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.19118051,16606 -273729,C[C@@]12C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.29628912,9507 -273734,C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.29915538,9374 -273738,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.34973827,7139 -273739,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.3760935,6205 -273769,CCCNC(=O)C(Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1,0,0.30427837,9120 -273774,CCCNC(=O)C(Cc1cccc(OC)c1)NC(=O)c1ccc(C#N)cc1,0,0.25477907,11965 -273777,CCCNC(=O)C(Cc1cccc(OC)c1)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.22160624,14277 -273779,CCCNC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#N)cc1,0,0.27148896,10920 -273794,CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.11605852,21997 -273800,C#CCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCCC,0,0.118033305,21876 -273819,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@H](C)C/C=C\Cc2ccccc21,0,0.14067182,20467 -273830,CCCCCCCC1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21,0,0.63367194,1336 -273861,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.2462099,12534 -273888,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(F)cc1,0,0.25916702,11688 -273891,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccccc1,0,0.1755172,17837 -273904,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@@H]32)cc1,0,0.24687932,12484 -273905,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.23032986,13633 -273909,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.1591678,19066 -273914,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.25839007,11736 -273916,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.25527266,11930 -273938,CCC(CO)Oc1cc(NC(=O)c2ccccc2Cl)c2ncn(C(C)C)c2c1,0,0.6115625,1551 -273956,CCC(CO)Oc1cc(NCc2ccc(O)cc2)c2ncn(C(C)C)c2c1,0,0.6947209,818 -273964,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,0,0.68329227,900 -273975,CCC(CO)Oc1cc(NCc2ccccc2F)c2ncn(C(C)C)c2c1,0,0.6171396,1494 -273978,CCC(CO)Oc1cc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2c1,0,0.706288,732 -273985,COc1ccc(Cc2cc(NCc3ccccc3)c3ncn(C(C)C)c3c2)cc1,0,0.6160944,1505 -273992,FC(F)(F)c1cc(CCN2CCNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1,0,0.29710457,9465 -274000,CCC(C)[C@@H](CN)NCC1(c2ccccc2)CC1,0,0.33639413,7705 -274009,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1Cc1ccccc1,0,0.18059665,17445 -274021,O=C(Cn1ccnc1)c1ccc(O)c(O)c1,0,0.28018245,10408 -274030,CCc1ccc(OCC(=O)Nc2ncn[nH]2)cc1,0,0.21133615,15051 -274039,CC(C)n1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.11278751,22184 -274057,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.22802259,13804 -274059,c1ccc(-c2ccncc2)cc1,0,0.32516158,8173 -274067,C[C@@H]1CCCCCCCCC(=O)OCCN(C(=O)OC(C)(C)C)[C@H](C)CCCCCCCCC(=O)OCCN(C(=O)OC(C)(C)C)[C@H](C)CCCCCCCCC(=O)OCCN1C(=O)OC(C)(C)C,0,0.183776,17196 -274089,COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1,0,0.6148735,1513 -274111,COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1OC,0,0.6473087,1196 -274124,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.47275594,3637 -274129,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1,0,0.5589804,2159 -274199,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.18273568,17288 -274219,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.2242339,14099 -274229,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.41824517,4899 -274265,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.20803218,15274 -274268,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.24206936,12800 -274287,Clc1cccc(Cl)c1Cl,0,0.29402357,9631 -274295,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,0,0.25732082,11805 -274300,C=CCOC(=O)c1ccccc1N,0,0.26759544,11171 -274331,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,0,0.31821743,8475 -274339,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,0,0.2967812,9483 -274347,Cc1ccc(N)c(N)c1,0,0.29573387,9532 -274381,CC1(C)CC(=O)C=C(c2ccc(F)nc2)C1,0,0.2108999,15076 -274387,CC1(C)CC(=O)C=C(c2ccc(Cl)c(C(F)(F)F)c2)C1,0,0.34136134,7513 -274390,CC1(C)CC(=O)C=C(c2ccc3ccccc3c2)C1,0,0.45115373,4077 -274408,O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.4102506,5131 -274452,COc1ccc([C@H]2CC(=O)C=C(c3ccc(CO)cc3)C2)cc1,0,0.52522784,2678 -274473,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3C(F)(F)F)C2)cc1,0,0.73169327,576 -274492,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1,0,0.18803534,16856 -274502,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1,0,0.34440348,7377 -274530,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.34068763,7539 -274543,O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.28575173,10084 -274547,Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCOCC4)cc2S3(=O)=O)cc1,0,0.32347307,8253 -274550,C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.3865029,5867 -274557,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.31896216,8443 -274558,O=C(O)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.22050375,14364 -274660,CC1O[C@@H](OC2C(O)C(O)C(CO)O[C@H]2OC2C[C@]3(C)C(CC(O)C4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O,0,0.44704387,4171 -274692,CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O,0,0.47715044,3545 -274701,COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(C)(C)O,0,0.28308985,10256 -274716,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.8762299,104 -274738,COc1cccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1,1,0.17607275,17792 -274749,CCN1C(=O)C(C(=O)NC(C)c2ccccc2)C2CC1(C)Oc1ccccc12,0,0.25504324,11949 -274781,CCCCOC(=O)n1ccc(C(=O)Nc2ccccc2OC)n1,0,0.15075624,19745 -274783,Cc1ccc(C)c(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccccn2)c1,0,0.2534284,12051 -274794,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.28398186,10206 -274808,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.22543348,14002 -274809,C=CCN(CC=C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.24854805,12369 -274816,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.1747133,17897 -274842,CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1,0,0.64683986,1204 -274854,COc1ccc(OC)c(C(c2nnnn2CCC(C)C)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.10465169,22592 -274859,CCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.22704004,13888 -274868,O=[n+]1cc(-c2ccc(F)cc2)n([O-])c2c1CCC2,0,0.27807778,10531 -274876,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1,0,0.25842214,11731 -274924,CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C(/C)Cl,0,0.21860681,14491 -274925,CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.14489046,20160 -274933,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.11767558,21901 -274941,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.18146043,17381 -274965,COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1,0,0.32027793,8383 -274967,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccccc1F,0,0.29896098,9383 -274968,Cc1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1,0,0.4332306,4501 -274970,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.21184354,15009 -274972,O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1,0,0.20256011,15705 -274975,O=C(NCC1CCCO1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1,0,0.13983612,20529 -275006,O=C(N1CCOCC1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.16283892,18810 -275012,CCCOc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.14212061,20356 -275021,COc1ccccc1N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.22667375,13918 -275083,Cc1cc(C)cc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1,0,0.36711055,6475 -275095,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.053729765,23909 -275100,COc1cc2cc(CCO)oc(=O)c2cc1OC,0,0.5428514,2390 -275104,COc1ccc(-c2cc3cc(F)ccc3cn2)cc1,0,0.6761437,955 -275119,COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1,0,0.70430374,749 -275158,N#CCCCc1cc2ccccc2cn1,0,0.3124978,8710 -275166,O=c1oc(CCCO)cc2ccccc12,0,0.35860905,6777 -275167,COc1cc(-c2noc(C)c2C(=O)NCCCN2CCOCC2)cc(OC)c1OC,0,0.48115334,3471 -275181,Fc1ccccc1-c1cc2cc3c(cc2cn1)OCO3,0,0.6392197,1281 -275187,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(F)cc1,0,0.6593229,1084 -275208,COc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.8759563,105 -275226,COc1cc2cnc(C3=CCCCC3)cc2cc1OC,0,0.49922207,3146 -275250,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CC1,0,0.120549336,21738 -275264,O=C(CSc1ccc2ccccc2n1)NCCCN1CCCC1=O,0,0.1450692,20145 -275273,CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCNCC4)ccc1c23,1,0.53686476,2478 -275277,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.28439012,10186 -275278,Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1,0,0.13113685,21082 -275290,CN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1,0,0.1592328,19063 -275295,O=C(CCl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.7464702,509 -275299,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.16833277,18396 -275303,Cn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14781842,19960 -275310,CCCc1cc(=O)[nH]c(SCC(=O)N2c3ccccc3CC2C)n1,0,0.088426724,23234 -275343,CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.111730956,22233 -275348,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.17442538,17913 -275352,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)C1,0,0.15978697,19029 -275386,Cc1ccccc1OCC(=O)OCC(=O)NCC1CCCCC1,0,0.1213717,21692 -275387,Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.32405117,8227 -275389,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN2CCOCC2)cc1OC,0,0.31382975,8652 -275401,Cn1c(N)c(C(=O)COC(=O)COc2cccc(Br)c2)c(=O)n(C)c1=O,0,0.10503853,22566 -275420,O=S(=O)(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3112402,8761 -275431,O=C(CSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCC1,0,0.1500545,19806 -275439,Cc1cccc(C)c1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.5089074,2965 -275447,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)cc2)cc1,0,0.38947973,5772 -275450,Cn1cccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.1222992,21631 -275453,CC1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2Cl)CC(C)O1,0,0.14379396,20245 -275487,COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.28871635,9911 -275499,CC(OC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.11626615,21986 -275514,Cc1nc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl,0,0.14144924,20400 -275523,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12159622,21680 -275539,Cn1nc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)c2ccccc2c1=O,0,0.2696346,11048 -275540,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.2691637,11081 -275547,O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.27994612,10431 -275549,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)c1,0,0.06661851,23772 -275560,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)N(C)C)cc1,0,0.34142864,7507 -275569,CCc1cccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1,0,0.48116624,3470 -275585,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.10878571,22377 -275589,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCn2[nH]c(=O)ccc2=O)ccc1C,0,0.15591507,19317 -275596,Cc1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.15322326,19552 -275597,CCOc1ccc(C(=O)NNC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.09695571,22905 -275606,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccc(F)cc1,0,0.15025996,19782 -275627,Cc1cc(C(=O)NC2CCC(O)CC2)c(C)o1,0,0.26466173,11350 -275633,Cc1ccc(C)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.25807524,11758 -275639,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1ccco1,0,0.19489492,16300 -275646,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.12111117,21709 -275658,Cc1nn(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1[N+](=O)[O-],0,0.1214349,21687 -275665,CC(C)CN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.050168138,23939 -275671,CC1CN(C(=O)CNC(=O)COc2ccccc2)CC(C)O1,0,0.16577278,18583 -275688,CCOC(=O)N1CCN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)CC1,0,0.28154328,10336 -275728,Cc1c(C(=O)NNC(=O)c2cccnc2)cccc1[N+](=O)[O-],0,0.4177443,4910 -275735,CC(OC(=O)c1ccc(Br)o1)C(=O)NCC1CCCCC1,0,0.06980364,23717 -275745,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)o1,0,0.19679464,16159 -275747,COc1cc(C(=O)OCC(=O)N2CCCC2=O)cc(OC)c1C,0,0.1463674,20044 -275755,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCc1ccc(F)cc1,0,0.15819596,19141 -275773,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)c1ccc(=O)[nH]c1,0,0.18693544,16936 -275774,O=S(=O)(c1ccc(Cl)s1)N1CCNCC1,0,0.32877988,8023 -275776,COCc1c(C(=O)NCCc2ccc(OC(F)F)cc2)oc2ccccc12,0,0.4731866,3629 -275778,CCCN(C(=O)CSc1ccccc1C(=O)O)C1CCS(=O)(=O)C1,0,0.04625253,23955 -275784,O=C(CNC(=O)c1ccccc1F)NCc1ccccn1,0,0.124594934,21494 -275815,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.22060692,14358 -275837,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)c1,0,0.19644016,16187 -275845,CCOCc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccccc12,0,0.32617223,8129 -275855,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.18994592,16708 -275856,CCC1CCCCN1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.18601587,17011 -275862,CCc1nc2ccccc2c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1C,0,0.39202735,5689 -275864,COc1cc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.3165163,8547 -275866,CC(NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1ccccc1,0,0.105408445,22549 -275876,Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2Cl)c(=O)n(C)c1=O,0,0.09267206,23074 -275880,O=C(COC(=O)c1ccc(F)cc1F)NCc1ccc2c(c1)OCO2,0,0.17703117,17714 -275887,COc1ccc(C(=O)C(C)OC(=O)CNC(=O)C2CCCCC2)cc1,0,0.18641232,16977 -275911,CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.23508751,13274 -275933,COc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c(OC)c1,0,0.16002621,19009 -275934,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCOCC1,0,0.28590572,10077 -275957,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NNC(=O)c1ccccc1,0,0.11632068,21980 -275964,CC1CN(C(=O)COC(=O)c2cc3ccccc3cc2O)CC(C)O1,0,0.31682825,8532 -275970,CC(NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.08174857,23446 -275976,Cc1cnc(C(=O)OCC(=O)Nc2cccc3ccccc23)cn1,0,0.21051246,15114 -275994,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14368868,20257 -276016,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1Cl,0,0.1037616,22628 -276029,O=C(NN=Cc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.5348474,2508 -276033,CN(C(=O)CNc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.10113146,22732 -276035,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O,0,0.15015566,19793 -276038,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.1681146,18411 -276046,Nc1c(N(CCCO)C(=O)C2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.12341209,21573 -276058,O=c1cc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(O)cc2o1,0,0.40628827,5245 -276063,COc1cccc(CC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.22077729,14343 -276075,Cc1ccc(Cl)c(OCC(=O)OCC(=O)c2ccc[nH]2)c1,0,0.24684672,12486 -276082,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.35212335,7038 -276084,CCC(C)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.16079356,18951 -276088,COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1,0,0.23417784,13352 -276090,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1,0,0.17218424,18073 -276093,Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1,0,0.32472143,8197 -276133,CC1CCCCC1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.41983226,4846 -276137,CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1,0,0.4131825,5038 -276138,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccccc1,0,0.15936613,19053 -276171,COCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1620335,18866 -276178,CCN(C(=O)CN1CCCC(C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15624125,19293 -276183,Cn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(=O)n(C)c1=O,0,0.09468722,22987 -276185,CC(=O)c1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1,0,0.109612346,22329 -276191,O=C(COC(=O)CNC(=O)c1ccccc1Cl)NC1CC1,0,0.07271896,23657 -276221,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.061544254,23836 -276223,COc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(OC)c1,0,0.15871616,19105 -276228,C=CCNc1nc(C(=O)OC(C)C(=O)c2ccc(C)cc2)cs1,0,0.2763911,10634 -276230,O=C(c1cccc(O)c1)N1CCN(C(=O)C2CC2)CC1,0,0.17435175,17918 -276245,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C1=COCCO1,0,0.2037002,15622 -276247,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.149329,19850 -276262,Cc1cccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)c1C,0,0.6077242,1593 -276276,COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)cc(Br)c1OCc1ccccc1,0,0.24538012,12592 -276287,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ccccc2O)CC1,0,0.18020868,17468 -276296,COc1cc2c(cc1OC)CN(C(=O)CSc1ccccc1C)CC2,0,0.24156679,12837 -276302,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(=O)[nH]n2)c1,0,0.32483035,8193 -276313,COCCCNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.115072265,22067 -276322,Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.21251824,14965 -276335,CC(C)C(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CCOCC1,0,0.13262153,20992 -276343,O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br,0,0.11792278,21884 -276354,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13812141,20638 -276355,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2)c1C,0,0.22482753,14049 -276362,CC1CC(C)CN(C(=O)CSc2n[nH]c(N)n2)C1,0,0.0973076,22891 -276364,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1F,0,0.09335823,23049 -276376,O=C(COc1ncnc2ccccc12)NC1CCCC1,0,0.1444109,20201 -276377,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1,0,0.29570678,9535 -276380,CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.12936562,21178 -276391,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(F)c(F)cc1Cl,0,0.16539693,18608 -276395,Cn1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.27113223,10945 -276396,CC1CCC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.11201323,22220 -276407,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCNC1=O,0,0.1387443,20592 -276412,COc1ccc(CCC(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.29796696,9427 -276423,CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)C(C)(C)C)nc1,0,0.20893033,15204 -276424,Cc1cc(C(=O)CN2C(=O)NC(CCS(C)(=O)=O)C2=O)c(C)n1C1CC1,0,0.102997355,22659 -276437,COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.1671483,18502 -276447,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3cccc(Cl)c3)CC2)cc1C,0,0.16103567,18937 -276448,Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)c1,0,0.11835723,21860 -276462,CSc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2=O)c1,0,0.23905723,12989 -276491,O=C1CC(C(=O)N2CCN(c3ccccc3)CC2)CN1Cc1ccccc1,0,0.19015524,16689 -276492,CC(C)CN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1314342,21062 -276514,Cc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)no1,0,0.49195054,3291 -276518,O=C(COc1ccc(F)cc1Br)NCC1COc2ccccc2O1,0,0.21781066,14546 -276527,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1cccs1,0,0.2155681,14718 -276539,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O,0,0.30715644,8964 -276547,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccc(Br)cc2)cc1,0,0.2889856,9888 -276548,CCOC(=O)c1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cn2)cc1,0,0.33961794,7576 -276552,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1,0,0.25701377,11828 -276569,COc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1,0,0.080827795,23472 -276599,CCCn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)[nH]c1=O,0,0.18600729,17013 -276608,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.5142146,2871 -276613,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(Oc3ccccc3)c2)c1,0,0.36389083,6582 -276622,O=C(O)CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.14964437,19832 -276628,COC(=O)C1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1,0,0.45103943,4080 -276630,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.20279314,15693 -276633,Cc1c(Cl)c(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,0,0.110128224,22302 -276641,CC(=O)c1ccc(NC(=O)C(C)O/N=C(\N)c2ccccc2)cc1,0,0.25076622,12218 -276643,Cc1cnc(C(=O)OCC(=O)N2CCC(C)CC2)cn1,0,0.09944192,22802 -276646,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc2c(c1)OCO2,0,0.08653492,23297 -276651,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F,0,0.04017082,23982 -276654,CC(=O)Nc1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.26786393,11156 -276672,O=C(COC(=O)c1ccco1)NCc1ccc(Cl)cc1Cl,0,0.09669568,22916 -276681,COc1cc(S(=O)(=O)N2CCn3cccc3C2C)ccc1NC(C)=O,0,0.15248123,19607 -276688,O=C(COC(=O)Cc1ccccc1F)NC(=O)NC1CCCC1,0,0.10890948,22364 -276701,CC(=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.30068225,9296 -276716,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc2cccnc12,0,0.44510448,4216 -276728,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NC1CC1,0,0.070679195,23697 -276737,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc(Cl)cn1,0,0.23963648,12961 -276739,Cc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.23902191,12995 -276745,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2N)cc1,0,0.14444016,20196 -276751,COc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1Br,0,0.30726713,8957 -276767,COc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)n1C,0,0.32375684,8238 -276770,CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.17280751,18019 -276776,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1cc(C)n(C)c1C)(C3)C2,0,0.091215834,23125 -276779,CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1,0,0.38909745,5786 -276791,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(F)c2)cc1,0,0.31441844,8622 -276807,COc1ccccc1CNC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.2705776,10982 -276819,O=S(=O)(/N=C(/Nc1cccnc1)c1ccccc1)c1ccc(F)cc1F,0,0.24679324,12488 -276828,COc1ccc(OC)c(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1,0,0.45924842,3904 -276829,Cc1c(Cl)cccc1NC(=O)CSc1nnnn1C,0,0.20701903,15349 -276834,CCn1c(C)nc2cc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)ccc21,0,0.6599937,1075 -276838,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cncc(Br)c1,0,0.29826665,9413 -276841,O=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccccc1Br,0,0.14551546,20112 -276908,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,0,0.08659779,23293 -276910,CC(Oc1ccccc1F)c1nnc(SCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)o1,0,0.058135536,23877 -276915,O=S(=O)(NCC1COc2ccccc2O1)c1ccccc1F,0,0.2275079,13855 -276932,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1617321,18893 -276942,O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.13389818,20908 -276945,Cc1cc(NC(=O)COC(=O)c2ccccc2O)no1,0,0.17146413,18131 -276949,CC(NC(=O)COC(=O)C1CC1C)c1ccccc1,0,0.2067532,15370 -276957,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCOCC1,0,0.14154431,20390 -276997,COc1ccc2c(C)cc(SCC(=O)NC3CCCC3)nc2c1,0,0.32260492,8293 -277001,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1COc2ccccc2O1,0,0.096000224,22942 -277002,NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccc1,0,0.06442499,23798 -277033,O=C(OCC(=O)N1CCc2ccccc2C1)c1c(F)cccc1Cl,0,0.2862618,10056 -277035,CCN(C(=O)CSc1ncccn1)c1cccc2ccccc12,0,0.30397305,9133 -277047,CC1CCCC(C)N1C(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.13436085,20891 -277070,O=C(CSc1cccc[n+]1[O-])NC1CCCCC1,0,0.18674885,16952 -277075,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.11009675,22305 -277086,Cc1cnc(C(=O)OCC(=O)N2CC(C)CC(C)C2)cn1,0,0.069756284,23718 -277087,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1,0,0.2043443,15569 -277088,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.18709962,16922 -277103,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,0,0.0839215,23378 -277118,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.22965801,13694 -277139,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.06215745,23823 -277147,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)C(C)(C)C,0,0.0839215,23379 -277159,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.1890977,16769 -277181,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.17526197,17855 -277191,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,0,0.2040833,15590 -277192,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.22965801,13695 -277193,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.21083827,15084 -277211,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.049545467,23943 -277216,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.12037945,21746 -277233,O=C(C[C@H]1C/C=C\CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.17873745,17574 -277235,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@@H]1Cc1ccc(F)cc1,0,0.1351017,20850 -277241,O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.32246152,8304 -277250,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.20730323,15325 -277279,O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO,0,0.19650117,16182 -277316,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.06902089,23732 -277324,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.07034417,23701 -277345,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.10710539,22461 -277362,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.14061795,20476 -277366,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O,0,0.060345948,23852 -277367,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.081786804,23445 -277368,C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.074567065,23620 -277387,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.18139392,17387 -277413,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.11759304,21906 -277420,CC(C)(C)[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.15169394,19671 -277437,O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)O1,0,0.4011356,5400 -277439,O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1,0,0.4011356,5401 -277461,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.24251418,12765 -277469,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.20832859,15251 -277472,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.1524073,19619 -277484,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.14140251,20406 -277489,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,1,0.24251418,12766 -277502,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.083153546,23404 -277510,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.088314,23241 -277514,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.07171149,23676 -277524,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.2704052,10988 -277529,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.07034417,23702 -277541,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.24933267,12308 -277623,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.22764409,13836 -277626,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.18822631,16839 -277636,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.30089882,9278 -277652,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NS(C)(=O)=O)cccc2C1=O,0,0.134594,20875 -277659,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Cc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.19182184,16552 -277666,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.17976038,17492 -277689,C#CC(=O)CCC1CCCN1C(=O)OC(C)(C)C,0,0.16932467,18310 -277690,C#CC(=O)CC1COCCN1C(=O)OC(C)(C)C,0,0.19741917,16107 -277717,CON(C)C(=O)CC1(CN(Cc2ccccc2)C(=O)OC(C)(C)C)CCCCC1,0,0.1863617,16983 -277723,COCc1cc(=O)c2ccccc2o1,0,0.29469115,9587 -277724,COc1ccc2c(=O)cc(CO)oc2c1,0,0.34949103,7149 -277732,O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12,0,0.6084696,1585 -277740,CCOC(=O)C1CCCCN1C(=O)/C(=C/c1ccc(OC)cc1)c1ccc(OC)c(OC)c1,0,0.3880664,5817 -277785,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.040434603,23981 -277788,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.028680552,23993 -277797,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.11137099,22243 -277836,COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1cncn1C)OCO3,0,0.61990255,1473 -277841,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C(N)=O)cc3)c2c1,0,0.75366217,478 -277842,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#Cc3cncn3C)c2c1,1,0.8158621,245 -277865,COc1ccc2sc(-c3ccc(SC)cc3)c(/C=C/c3ccc(OC)c(OC)c3)c2c1,0,0.869814,114 -277876,COc1cc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCCC4)cc3)c2cc1OC,0,0.7550297,471 -277891,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.08996545,23183 -277922,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,1,0.224291,14094 -277934,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.13078924,21098 -277944,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.24662778,12502 -277955,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.11738657,21922 -277960,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)O3)cc1,0,0.2371257,13128 -277963,COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.22372623,14141 -277977,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccncc1,0,0.23808384,13066 -278009,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.16802523,18418 -278030,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.20811215,15267 -278061,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.45321563,4041 -278069,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.15856722,19115 -278083,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.17116928,18162 -278132,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.202237,15733 -278133,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.10920097,22349 -278176,CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2,0,0.055602573,23892 -278177,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.246198,12538 -278199,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.11647477,21968 -278230,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.11544291,22036 -278238,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)C(=O)NC1CCCCC1,0,0.07902257,23517 -278280,N#Cc1ccc(C23OCCN2CCn2nc4ccccc4c23)cc1,0,0.5712007,2024 -278321,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.074388355,23625 -278340,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.1736554,17958 -278341,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.2170598,14600 -278344,CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.111294165,22247 -278352,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.2184161,14504 -278358,CC(C)CC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1,0,0.15343565,19537 -278361,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O,0,0.40745664,5208 -278378,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.11283572,22182 -278382,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.07802193,23547 -278402,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)CC1CCCCC1,0,0.18847562,16822 -278428,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.26303944,11447 -278436,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(cccc2N(C)C)C1=O,0,0.3177917,8494 -278442,C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1,0,0.35943377,6751 -278487,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.065679446,23786 -278494,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1,0,0.2673426,11188 -278497,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.23403415,13368 -278508,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.37324628,6304 -278509,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.101345904,22723 -278521,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.32486707,8190 -278533,Cc1cccc(C)c1NC1=NC(C)(C)N=C(N)N1,0,0.36201692,6655 -278561,Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1,0,0.40027577,5437 -278562,Cc1ccc(S(=O)(=O)N2CC(=NO)C2)cc1,0,0.21528617,14741 -278566,COc1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1,0,0.18007183,17476 -278580,CCOC(=O)C1(CC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21,0,0.17235377,18060 -278585,CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.28499675,10134 -278587,CN(C)C(=O)N1CCN(C(=O)N(C)C)CC1,0,0.19195688,16537 -278592,CCNc1c(N)c(=O)oc2ccccc12,0,0.29384995,9638 -278598,COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.1367736,20732 -278600,CCOC(=O)c1nn(-c2ccccc2C)c(=O)c(C#N)c1C,0,0.23789744,13078 -278613,CCCc1[nH]nc2c1C(c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2,0,0.18945414,16740 -278627,CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(C)=O)cc2c1,0,0.19747172,16104 -278662,CC(C)C(=O)Nc1cccc(C(=O)Nc2nncs2)c1,0,0.20143872,15794 -278664,COc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1OC,0,0.110008635,22310 -278667,Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.27461928,10731 -278669,Cc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.40635055,5242 -278679,CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)CC1,0,0.11113843,22252 -278716,CCCC(=O)Nc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.1436413,20261 -278719,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.36107907,6683 -278736,COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC,0,0.3417392,7497 -278738,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.2752772,10693 -278744,NCCCNCCSP(=O)(O)O,0,0.1573169,19222 -278750,Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2NC1C,0,0.48287594,3445 -278785,Nc1cc(N)nc(SCC(=O)NCC2CCCO2)n1,0,0.18406072,17169 -278786,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1,0,0.15457611,19428 -278794,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.14830528,19919 -278795,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)C1=O,0,0.1514865,19684 -278844,CCOCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.18288188,17276 -278855,CCN(CC)c1nc2n(c(=O)n1)CCN2CC,0,0.26371688,11405 -278857,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1,0,0.44955114,4108 -278911,CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1,0,0.30844226,8902 -278916,Cn1c(C(=O)OCC(=O)NCc2cccs2)cc2sccc21,0,0.32817736,8048 -278925,CCc1c(C)nc2[nH]nc(-c3ccccc3C)n2c1=O,0,0.40020716,5439 -278976,CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2,0,0.21628967,14655 -278988,CCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.37530047,6238 -279000,CCCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CCC,0,0.15817884,19148 -279026,CCN(C(=O)COc1cccc(-n2cnnn2)c1)C1CCS(=O)(=O)C1,0,0.098653674,22833 -279028,COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1S(N)(=O)=O,0,0.18447824,17139 -279040,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.14442717,20200 -279042,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Cl,0,0.20944995,15175 -279049,CN(C(=O)CSc1nc2ccccc2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.059660785,23860 -279058,Cc1nc(N/C(N)=N/S(=O)(=O)c2ccccc2)nc2ccccc12,0,0.4997885,3135 -279062,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1ccccc1Cl,0,0.10614717,22516 -279072,COc1cc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc(OC)c1OC,0,0.2479209,12405 -279098,Cn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O,0,0.23483782,13291 -279107,CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC,0,0.2619433,11519 -279108,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl,0,0.17766964,17675 -279117,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.123190254,21591 -279137,Cc1cc(Br)c(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1,0,0.14672917,20023 -279140,O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1,0,0.32080528,8367 -279143,CN(C)C(CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1,0,0.55174536,2263 -279163,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCc1ccc(Cl)cc1,0,0.24060994,12905 -279169,CCN(C(=O)CSc1nnc(Nc2ccc(OC)cc2)s1)C1CCS(=O)(=O)C1,0,0.10472512,22587 -279171,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(F)ccc2C)cc1,0,0.5253441,2670 -279182,COCC(C)n1c(C)cc(C(=O)CSc2nnc(-c3ccco3)o2)c1C,0,0.16373703,18739 -279183,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.12676783,21345 -279188,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCOCC1,0,0.22797792,13808 -279197,COc1ccc(OC)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.17781955,17655 -279201,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1cccc(Cl)c1,0,0.18218072,17334 -279202,O=C(CSc1nnc2ccccn12)Nc1ccccc1Cl,0,0.21741815,14570 -279204,Cc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1S(=O)(=O)N1CCCCC1,0,0.096683465,22918 -279206,O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.18382089,17192 -279220,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.37642607,6196 -279245,CC(=O)Nc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.37947327,6090 -279249,COc1ccccc1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.2809038,10364 -279277,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.1475446,19978 -279280,Cc1nc2ccccc2n1CC(=O)OCC(=O)N1CCC(C)CC1,0,0.1654444,18607 -279289,COc1cc(-c2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3n2)cc(OC)c1OC,0,0.5762755,1965 -279298,CC1CC(C)CN(C(=O)COC(=O)/C=C/c2ccco2)C1,0,0.25483614,11955 -279322,COc1cccc(OC)c1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.16430594,18699 -279327,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2sccc2C)c1,0,0.35356838,6993 -279329,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1F,0,0.20410918,15588 -279330,CC1CC1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.13208298,21020 -279336,O=C(COC(=O)c1ccc(Cl)cc1)NCC1CCCCC1,0,0.17202997,18088 -279342,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Br,0,0.25257,12099 -279346,CC1CCN(C(=O)COC(=O)c2ccc3ccccc3n2)CC1,0,0.15339687,19539 -279368,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1,0,0.15831423,19133 -279382,COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14416578,20217 -279396,Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n(N)c1=O,0,0.14120501,20422 -279407,COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,0,0.18694687,16934 -279409,CSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.11633154,21978 -279412,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCc1ccccc1,0,0.07262794,23658 -279425,COc1cc(NC(=O)COC(=O)CC2CC3CCC2C3)cc(OC)c1,0,0.090089515,23177 -279433,CC(C)N(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.11459272,22091 -279467,O=C(COC(=O)C1CCCCC1)Nc1cccc(F)c1,0,0.13002354,21149 -279483,Cc1cc(C)c(NC(=O)CSc2cccc[n+]2[O-])c(C)c1,0,0.3055725,9054 -279484,N#Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.17015706,18236 -279486,COc1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.14890435,19879 -279488,N#Cc1ccccc1OCC(=O)NC1CCCCC1,0,0.17503448,17878 -279498,CC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,0,0.14496644,20155 -279502,Cc1cc(Br)c(NC(=O)COC(=O)CC2CC3CCC2C3)c(Br)c1,0,0.10548292,22546 -279514,O=C(NC(=S)Nc1cccc(O)c1)C1CCCCC1,0,0.43415093,4484 -279520,CCN(C(=O)COC(=O)c1ccco1)c1cccc2ccccc12,0,0.15288736,19581 -279524,CC(C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.1750703,17875 -279534,COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.14879139,19889 -279535,CCN(C(=O)COC(=O)/C=C/c1ccco1)C1CCCCC1,0,0.3150781,8594 -279556,CN(C)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.14691834,20017 -279561,O=C(OCC(=O)N1CCCC1)c1cnc(Cl)c(Cl)c1,0,0.08297479,23407 -279585,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.3082683,8912 -279600,COCCN(C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08252033,23423 -279611,CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCCCC1,0,0.051495712,23928 -279618,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.08196827,23442 -279620,O=C(/C=C/c1ccco1)OCC(=O)N1CCCCC1,0,0.16965733,18280 -279630,O=C(CCC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O,0,0.14129536,20411 -279641,O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccnc1,0,0.42642626,4673 -279648,COc1ccccc1N1CN(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,0,0.49221224,3285 -279650,O=C(COc1ccccc1F)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12155968,21681 -279652,O=C(NCCN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)c1cccc(OC(F)F)c1,0,0.16932726,18309 -279657,O=C(Nc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18307085,17256 -279660,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Br)cc1,0,0.18301003,17263 -279661,CN(C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C1CCCCC1,0,0.12276832,21613 -279667,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1,0,0.059401542,23866 -279676,CCOc1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.16023827,18988 -279682,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1C(C)CCCC1C,0,0.13439223,20889 -279683,CC(NC(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1,0,0.14510007,20142 -279720,CCc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.12543416,21438 -279734,CC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1,1,0.05344295,23912 -279762,CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1,0,0.34430906,7381 -279775,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccccc1,0,0.061913196,23832 -279785,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)cc1,0,0.07865102,23527 -279787,Cn1c(N)c(C(=O)COC(=O)Cc2cccs2)c(=O)n(C)c1=O,0,0.11505154,22069 -279790,O=C(COC(=O)CNC(=O)c1ccccc1)NCCCc1ccccc1,0,0.11068679,22269 -279791,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCc2ccccc21,0,0.30069998,9294 -279809,COc1ccc(NC(=O)c2oc3ccccc3c2CSC)cc1S(=O)(=O)N1CCOCC1,0,0.29454193,9602 -279818,NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.168376,18391 -279833,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1,0,0.31122977,8764 -279835,COc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccc(O)cc3c2=O)cc1OC,0,0.06698103,23762 -279866,Nc1cc(N)nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.12298535,21605 -279904,COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)C(c3ccco3)C2)cc1,1,0.46814826,3728 -279942,Cc1nc(SCC(=O)NC2CCCCC2C)nc(C)c1C,0,0.23978314,12948 -279946,Cc1ccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18286426,17280 -279954,COc1ccc2c(CC(=O)NNC(=O)c3ccc(O)cc3)coc2c1,0,0.40458614,5293 -279957,CCN(C(=O)COC(=O)c1nccnc1N)c1cccc2ccccc12,0,0.25122672,12181 -279964,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.27244872,10866 -279976,COc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,0,0.14473863,20170 -279998,O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.20874791,15218 -280006,COc1ccc(NC(=O)/C(N=Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)=C(\C)O)cc1,0,0.4556598,3982 -280028,NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.10786717,22421 -280037,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.12301553,21604 -280038,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1,0,0.09136437,23114 -280051,Cc1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)ccc1Br,0,0.06974335,23719 -280057,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.35213277,7037 -280058,COc1ccccc1CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.1464724,20035 -280062,COc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.16880628,18353 -280074,CC(NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1,0,0.09462657,22992 -280091,CCN(C(=S)NC(=O)c1ccco1)c1cccc2ccccc12,0,0.49605158,3203 -280094,CN(c1ccc(OCC(=O)NC2CCC(O)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.18971106,16723 -280098,COc1cc(CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.2818366,10324 -280099,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(Cl)cc1,0,0.2059722,15431 -280112,O=C(Nc1ccc(Br)cc1)c1cc(-c2ccncc2)nc2ccccc12,1,0.63569325,1315 -280114,COc1ccc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.17179954,18102 -280124,O=C(COC(=O)c1cnccn1)NC1CCCc2ccccc21,0,0.10213083,22697 -280134,Cc1ccc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.32950068,7984 -280137,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NCc1ccco1,0,0.29430184,9616 -280140,COc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c1,0,0.14521174,20135 -280141,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.2906828,9802 -280145,Cn1cnnc1SCC(=O)NC1CC1,0,0.08714944,23282 -280168,CC1CCCC(NC(=O)COC(=O)CCC(=O)c2cccs2)C1C,0,0.049735826,23941 -280232,Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O,0,0.06385309,23807 -280244,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1,0,0.24579166,12569 -280259,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccsc1,0,0.22164938,14274 -280261,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCS(=O)(=O)C1,0,0.11756976,21910 -280278,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.12470331,21487 -280297,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CC2)c1,0,0.098715775,22828 -280299,O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCC1,0,0.5938236,1750 -280300,O=C1CN(C(=O)COC(=O)COc2ccccc2)c2ccccc2N1,0,0.20321697,15663 -280319,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccco1,0,0.13074909,21104 -280359,Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.106894046,22477 -280379,O=C(CNc1cccc([N+](=O)[O-])c1)NC(=O)NC1CCCCC1,0,0.14524955,20133 -280396,NC(=O)c1ccsc1NC(=O)CSc1ncnc2sccc12,0,0.2035863,15630 -280406,O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)s1,0,0.1813091,17398 -280419,CCOC(=O)C1CCN(C(=O)C(C)Sc2nnc3ccccn23)CC1,0,0.10888109,22369 -280421,O=C(Nc1ccccc1C(=O)NC1CC1)c1ccccc1F,0,0.26033825,11613 -280452,CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.1582093,19140 -280454,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NC1CC1,0,0.13715683,20705 -280467,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)c(Cl)c1,0,0.18820207,16843 -280473,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccco1,0,0.15176696,19662 -280480,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.15101655,19721 -280493,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1,0,0.2589937,11693 -280496,Cn1cccc1C1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1,0,0.18436426,17154 -280507,Nc1nnc(SCC(=O)NNC(=O)c2ccccc2F)s1,0,0.1038153,22623 -280525,COc1cccc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.1870255,16927 -280538,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)C1C,0,0.048686422,23947 -280541,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.3580174,6809 -280552,CCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3,1,0.06811704,23751 -280553,CN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.09873889,22825 -280573,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.1584233,19125 -280579,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)C1CCC1,0,0.18846923,16823 -280585,O=C(COC(=O)c1cccc(F)c1)NCCC1=CCCCC1,0,0.08599049,23322 -280599,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccc2)CC1,0,0.2866507,10033 -280606,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1C,0,0.24906498,12333 -280624,COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)CC1,0,0.2511305,12185 -280645,Nc1c(C(=O)CSc2nnnn2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1,0,0.17975539,17493 -280646,O=C(COC(=O)/C=C/c1ccccc1)NC(=O)NC1CCCCC1,0,0.19454572,16323 -280653,CC(C)C(NC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc2ccccc2[nH]1,0,0.2596375,11660 -280654,CS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.24032535,12924 -280659,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.0781823,23539 -280675,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccs1,0,0.10048122,22765 -280679,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCc2ccccc21,0,0.17077452,18195 -280687,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.28152737,10338 -280708,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.237472,13108 -280711,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(C)n1,0,0.38967425,5767 -280717,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccs1,0,0.22744341,13859 -280721,O=C(COc1ccccc1F)NCCc1ccc2c(c1)OCCO2,0,0.21272743,14940 -280727,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O,0,0.13622035,20778 -280766,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccccc1,0,0.23227052,13497 -280800,O=C(COC(=O)c1cc(Cl)ccc1O)NNC(=O)c1ccccc1F,0,0.32804355,8056 -280810,CCCCn1c(N)c(N(CC)C(=O)c2cccs2)c(=O)[nH]c1=O,0,0.14317879,20293 -280824,CCOc1ccccc1Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.18520263,17078 -280836,Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1C,0,0.23921812,12985 -280840,O=C(CSC(=O)c1ccccc1)Nc1ccccc1F,0,0.12618282,21388 -280845,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccs1,0,0.35471234,6928 -280846,O=C(COC(=O)CCc1ccccc1)NNC(=O)c1ccccc1,0,0.2064592,15391 -280870,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1[N+](=O)[O-],0,0.26414537,11385 -280876,Cc1cc(C)c(NC(=O)COC(=O)C2CCCO2)c(C)c1,0,0.19270033,16478 -280944,COc1ccccc1CNC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.17310975,17997 -280947,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccnc3)c2)c(C)c1,0,0.14764476,19971 -280956,O=C(COC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.06816954,23750 -280964,O=C1CCCN1CCCNS(=O)(=O)c1cccs1,0,0.123060934,21602 -280976,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)no1,0,0.22791308,13814 -280977,COc1ccc(C(=O)C(C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.15675005,19260 -280980,Cn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.32765988,8071 -280993,COc1ccc(C(=O)C(C)OC(=O)COc2ccccc2)cc1,0,0.2496461,12292 -281025,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2C)c1,0,0.24931109,12312 -281027,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.13088995,21093 -281031,NC(=O)c1cc(Cl)ccc1OCC(=O)NC1CC1,0,0.113498144,22145 -281032,Cc1cc(C(=O)Cn2cnc3cc(F)ccc3c2=O)c(C)n1C1CC1,0,0.1929532,16450 -281038,O=C1CSc2ccc(C(=O)NCc3ccccn3)cc2N1,0,0.16714507,18504 -281041,COCc1c(C(=O)OCC(=O)c2ccc[nH]2)oc2ccccc12,0,0.24742769,12434 -281097,CC1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1C,0,0.13770445,20664 -281120,CN(Cc1cccs1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.23000924,13668 -281142,Cc1onc(-c2ccccc2)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.35060427,7103 -281143,NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1,0,0.107840255,22423 -281154,CC1CCCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.2151144,14753 -281155,O=C(CNC(=O)c1cccc(F)c1)NC1CC1,0,0.1156023,22028 -281162,Cc1cc(C(=O)COC(=O)/C=C/c2ccco2)c(C)n1C,0,0.16068843,18956 -281168,O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCOCC1,0,0.08840393,23236 -281171,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1C,0,0.37362838,6287 -281173,Cn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,0,0.24282457,12743 -281181,O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)NC1CC1,0,0.14728634,19997 -281184,O=C(CCNC(=O)c1ccccc1Cl)NN=Cc1ccccc1[N+](=O)[O-],0,0.43923274,4366 -281192,CSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.10282296,22667 -281194,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccnc1Cl,0,0.26567605,11283 -281199,CC(=NNC(=O)CSc1nc2ccccc2o1)c1ccco1,0,0.20759602,15299 -281205,O=[N+]([O-])c1ccccc1S(=O)(=O)N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1,0,0.35695365,6845 -281208,COc1cc(C(=O)OCC(=O)NCC2CCCO2)cc(OC)c1OC,0,0.15646213,19279 -281222,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1Cl,0,0.30824822,8915 -281225,CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1ccccc1,0,0.3836925,5953 -281243,O=C(COC(=O)c1c(F)cccc1Cl)NCC1CCCCC1,0,0.13720605,20700 -281266,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C,0,0.24194928,12810 -281269,O=C(CSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.22369829,14143 -281271,Cc1c(C(=O)Nc2nccs2)oc2ccc(Br)cc12,0,0.4847755,3411 -281297,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.09521992,22972 -281309,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.18678366,16947 -281311,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(=O)[nH]c1=O,0,0.16500928,18643 -281332,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)o1,0,0.11127162,22248 -281333,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(Cl)cc2)C1=O,0,0.12357664,21560 -281342,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1,0,0.20918849,15187 -281356,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O,0,0.43230888,4532 -281361,CCN1CCN(C(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)CC1,0,0.1860215,17010 -281380,N#Cc1ccccc1COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.16013649,18996 -281384,COc1ccc(Br)cc1CN(C)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.10622313,22511 -281388,COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c1,0,0.31679058,8535 -281418,O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NCCO,0,0.23560536,13231 -281463,CC(C)CN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.09482292,22986 -281469,COc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c(OC)c1,0,0.1102768,22294 -281476,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1,0,0.19442965,16332 -281483,COc1ccc(CN(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)C2CC2)cc1,0,0.192928,16453 -281488,COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C(=O)OC)c1C,0,0.26742053,11184 -281490,CCc1nc2ccccc2c(C(=O)OCC(=O)NC2CCCC2)c1C,0,0.22981374,13681 -281496,O=C(COc1cccc(Br)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.24725135,12452 -281512,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC)cc2OC)c1C,0,0.17307758,18002 -281518,Cc1nn(CC(=O)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C,0,0.29173964,9750 -281520,CC(CC(=O)OCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.070647985,23699 -281524,O=C(COC(=O)c1ccc(Cl)nc1)NC1CCCc2ccccc21,0,0.132728,20982 -281553,O=C(CN1CCCC1c1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.15398629,19479 -281559,Cc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)s1,0,0.22789091,13819 -281560,COc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1,0,0.22849995,13769 -281579,N#Cc1ccccc1NC(=O)COC(=O)c1cccs1,0,0.14429228,20208 -281593,COc1ccc(C)cc1NC(=O)CN1CCCC1c1ccc2c(c1)OCCCO2,0,0.17305464,18005 -281594,Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2ccc3ccccc3c2)c1,0,0.37652203,6187 -281596,Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c(C)c(C)sc2n1,0,0.28009123,10419 -281610,Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccccc2F)cc1,0,0.123837434,21541 -281615,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.28813556,9941 -281617,CC1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)C1=O,0,0.12877046,21220 -281647,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.062035065,23826 -281650,COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1Cl,0,0.3108656,8782 -281653,O=C(CCC(=O)c1cccs1)NCc1ccccc1Cl,0,0.052118056,23922 -281659,CC1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2ccccc2c1,0,0.43064898,4578 -281665,Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.22781862,13825 -281670,Nc1c(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]c(=O)[nH]c1=O,0,0.1965253,16177 -281673,CN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.10479153,22578 -281697,Cc1ccc(NC(=O)c2oc3ccccc3c2COC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.23450516,13328 -281731,CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(C)(=O)=O,0,0.35094142,7087 -281734,Cc1ccc(OCC(=O)N(C)C2CCCCC2)c([N+](=O)[O-])n1,0,0.25176293,12143 -281738,Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCCC1,0,0.2407223,12898 -281755,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2N)CC1,0,0.15278842,19589 -281770,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c1OC,0,0.29575884,9530 -281776,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(Cl)c1,0,0.29067641,9804 -281795,CC1CCCN(C(=O)COC(=O)Cn2cnc3ccccc32)C1,0,0.121314056,21695 -281796,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.23779444,13084 -281829,NS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1,0,0.18022895,17467 -281840,COc1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.15745649,19208 -281872,O=C(CSc1nccc(=O)[nH]1)Nc1ccc2ccccc2c1,0,0.15387163,19493 -281890,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.09281823,23067 -281903,CCc1cccc2c(C(=O)COC(=O)[C@@H]3CC(O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c12,0,0.2163347,14651 -281942,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCC1CCCCC1,0,0.21016282,15128 -281947,CC1CCCC(NC(=O)COC(=O)c2ccc(Br)o2)C1C,0,0.032047983,23991 -281959,COc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC,0,0.24755321,12422 -281984,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)cc1,0,0.17308651,18000 -281990,Cc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1[N+](=O)[O-],0,0.35138887,7066 -281994,O=C(COC(=O)c1c(Cl)cccc1Cl)NCc1cccs1,0,0.21193102,15003 -282017,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.08490877,23356 -282019,CC1CC(C)CN(C(=O)COC(=O)c2cncc(Br)c2)C1,0,0.09146009,23113 -282039,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12945907,21171 -282073,CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCCCC3)c2)CC(C)O1,0,0.051528525,23927 -282077,Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O,0,0.04480612,23961 -282094,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1,0,0.22760114,13843 -282096,CC1CCN(C(=O)COC(=O)c2cc3ccccc3oc2=O)CC1,0,0.1552464,19376 -282099,CSc1ncccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.09455106,23000 -282110,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1,0,0.1233565,21579 -282119,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.21726047,14586 -282143,O=C1CN(C(=O)COC(=O)CCc2ccccc2)c2ccccc2N1,0,0.2082696,15258 -282154,Cc1cc(C)cc(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.17030433,18228 -282178,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1,0,0.098127246,22858 -282189,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1OC(F)F,0,0.28250068,10293 -282190,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2535538,12048 -282201,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OCc2ccccc2)CC1,0,0.16372477,18740 -282203,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1[N+](=O)[O-],0,0.21471915,14784 -282209,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.13336785,20938 -282225,COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1S(=O)(=O)Nc1cc(C)ccc1Br,0,0.1983809,16029 -282233,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.3196342,8408 -282247,COc1ccc(CCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.19456741,16321 -282251,CCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)C1CCCCC1,0,0.26649445,11240 -282256,Cc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.40078327,5412 -282278,CCN(C(=O)CN1C(=O)CN(C)C1=O)c1cccc2ccccc12,0,0.1306816,21110 -282280,Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,1,0.19802082,16072 -282285,COc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.23162565,13552 -282301,COCC(C)n1c(C)cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C,0,0.1936967,16392 -282335,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1=O,0,0.21172096,15016 -282348,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.113321014,22159 -282353,O=C(CSc1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.13015534,21139 -282365,Cc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.11522964,22059 -282367,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.40725166,5216 -282391,Cc1cc(NC(=O)CSc2cc(C)c3ccccc3n2)no1,0,0.30448443,9110 -282394,O=C(OCC(=O)c1ccccc1Cl)C1=NN(c2ccccc2)C(=O)CC1,0,0.21664675,14633 -282419,COc1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.16828395,18398 -282421,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccc2C)c2ccccc2)cc1,0,0.39092055,5733 -282422,O=C(/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.40521717,5276 -282430,COc1ccccc1N(CC(=O)NC1CCCCC1C)S(=O)(=O)c1cccs1,0,0.26822335,11139 -282440,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1,0,0.13661872,20746 -282456,CC(=O)Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.1430235,20302 -282463,COc1ccccc1CNC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.2832371,10244 -282464,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCc2ccccc21,0,0.23924862,12983 -282475,Cc1ccc(SCC(=O)NNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.17665926,17742 -282510,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=C(C)c3ccco3)c2)cc1,0,0.23631905,13178 -282517,O=C(COc1ccc2c(c1)OCO2)NCc1cccs1,0,0.14484099,20163 -282529,O=C(COC(=O)c1c(F)cccc1F)NCc1cccs1,0,0.115766436,22016 -282533,CC1CCCCC1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.09795926,22866 -282547,COCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.25257432,12098 -282556,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C2=O,0,0.14537852,20126 -282559,COc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.63407236,1332 -282564,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.12899648,21203 -282566,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1,0,0.13480204,20865 -282567,Cn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccc(F)cc1,0,0.1166156,21964 -282573,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,1,0.2897672,9851 -282602,CC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18905659,16776 -282605,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1,0,0.084660105,23364 -282606,CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1,0,0.08119769,23465 -282610,Cc1ccccc1SCC(=O)OCC(=O)NCc1ccccc1,0,0.09495857,22980 -282620,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)cc1,0,0.19392739,16373 -282624,COc1ccc(CC(=O)NNC(=O)c2ccc(Br)s2)cc1OC,0,0.27875662,10492 -282634,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1,0,0.27711508,10593 -282653,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1,0,0.065734655,23784 -282663,COc1ccc(OC)c(NC(=O)CSc2nc(O)cc(=O)n2CC(C)C)c1,0,0.16087818,18947 -282671,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cn1,0,0.12318392,21592 -282712,Cn1c2cc(C#N)sc2c2cnn(Cc3ccc(F)cc3)c(=O)c21,0,0.54627794,2349 -282730,CN1CC[C@]23c4c5ccc(O)c4OC2[C@H](O)C=CC3[C@H]1C5,0,0.6409655,1266 -282734,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.42232364,4765 -282743,CCOc1ccc(NC(=O)CSc2nc3cccnc3n2CC)cc1,0,0.24232295,12780 -282769,O=c1ccc2c(O)c3ccoc3cc2o1,1,0.4860352,3393 -282772,CC(C)C(=O)COc1c2occc2cc2ccc(=O)oc12,0,0.18503682,17095 -282779,C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,0,0.7123596,692 -282792,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2,0,0.07013709,23709 -282812,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.08772723,23262 -282831,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.21463242,14791 -282833,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.18025455,17465 -282835,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1,0,0.08317698,23403 -282841,CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.07572842,23593 -282885,O=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12,1,0.78451264,347 -282895,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.12802385,21267 -282897,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OCC,0,0.14416438,20218 -282899,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2)[C@@H](O)[C@H]1O,0,0.44341132,4261 -282924,CC[C@@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.15547222,19357 -282931,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)[C@@H](C)CCCCc2ccccc21,0,0.136537,20754 -282936,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21,0,0.136537,20755 -282937,CC[C@@H]1C/C=C\Cc2ccccc2[C@H](C(=O)C[C@H](O)CC(C)=O)OC1=O,0,0.16144621,18913 -282945,COC(=O)CCC(=O)OC,1,0.20855716,15232 -282947,COc1ccc(OC)cc1,0,0.24434388,12665 -282958,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,0,0.20369706,15623 -282978,COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1,0,0.470005,3690 -282988,C#CCCC/C(=C\C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)OC,0,0.34608003,7313 -283000,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(O)c3)n2)cc1OC,0,0.36326793,6604 -283023,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.12416281,21522 -283067,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1,0,0.15673769,19261 -283086,Fc1cccc(Cl)c1Cn1nnc2c(-n3ccnc3)ncnc21,0,0.17708811,17711 -283103,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1,0,0.44072628,4339 -283115,CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.5954036,1736 -283129,Cc1ccccc1C(=O)NCc1ccncc1,0,0.15402757,19477 -283131,CC(=O)Nc1cccc(Oc2ccc(-c3noc(C)n3)cc2)c1,0,0.2601874,11625 -283212,Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12,0,0.6048883,1624 -283220,CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1,0,0.27162647,10910 -283231,CCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1,0,0.1925303,16491 -283248,CCOC(=O)c1oc2ccc(CNCCO)c(Cl)c2c1C,0,0.44134876,4327 -283257,CN(C)c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1,0,0.44251713,4287 -283260,Cc1ccc(NC(=O)CS(=O)CC(=O)NC(C)CCc2ccco2)cc1Cl,0,0.14649744,20034 -283261,CCc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.16525304,18622 -283263,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.17587082,17806 -283273,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.16079298,18952 -283278,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.11685334,21948 -283296,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.06827995,23747 -283297,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.15714231,19235 -283311,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.11910353,21812 -283312,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.12218904,21638 -283357,CC(C)=CCC/C(C)=C/CNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.19377004,16389 -283373,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.29864928,9397 -283388,CN(C)CCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.3406604,7543 -283398,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1ccco1,0,0.2676808,11167 -283413,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20073181,15851 -283414,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21610147,14678 -283418,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15106294,19718 -283445,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)[C@]2(C)O,0,0.36893278,6426 -283480,CC(=O)N1CCN(c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc2)CC1,0,0.2660602,11264 -283485,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccncc1,0,0.17478792,17890 -283533,CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OC)cc1,0,0.76157695,441 -283549,Cn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2C)n(C)c1=O,0,0.08519042,23341 -283573,C[C@]12CCC3C(CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.23660626,13159 -283586,C[C@]12C[C@@H](O)[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0,0.5976381,1709 -283587,C[C@]12C[C@@H](O)[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.68854105,856 -283596,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.22657305,13927 -283605,C[C@]12CCCCC1=CC(=O)C1C2CC[C@@]2(C)C1C[C@@H](F)[C@@H]2O,0,0.3789717,6117 -283636,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.04123241,23978 -283638,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.08630857,23310 -283644,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.05471985,23902 -283673,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.2296652,13693 -283736,CC1CN(c2c3c(nc4ncnn24)CCCC3)CC(C)O1,0,0.26892403,11099 -283775,COC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.14971907,19830 -283794,c1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCC3)CC2)cc1,0,0.15081584,19741 -283811,COc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1,0,0.23752226,13103 -283812,Brc1ccc(Oc2nsnc2N2CCOCC2)cc1,0,0.33507368,7762 -283838,CN(C)c1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.15605643,19307 -283841,CCCC(=O)N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.3310724,7916 -283846,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.21611033,14673 -283849,CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.30927396,8853 -283895,CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12,0,0.46800533,3730 -283920,O=C(NCc1ccco1)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.104581945,22597 -283921,N#Cc1cccc(-c2nnc(SCc3ccccc3C#N)o2)c1,0,0.20730235,15326 -283936,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.31294307,8692 -283961,Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCOCC3)cc2c1,0,0.21647431,14641 -283965,CCCn1nnnc1SCC(=O)N1CCOCC1,0,0.09261474,23075 -284040,COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.16011956,18998 -284047,COCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O,0,0.1635108,18760 -284085,COc1ccccc1-n1c(C)nnc1SCC(N)=O,0,0.07460712,23616 -284090,Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.14416873,20216 -284095,O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1,0,0.1425989,20327 -284103,Cc1cc(-c2nc3ncccc3o2)ccc1N,0,0.4198642,4845 -284128,O=c1ccc2cc(O)c(O)cc2o1,0,0.4808052,3481 -284132,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.437583,4402 -284149,COC(=O)[C@@H](N)Cc1ccc(O)cc1,0,0.28429398,10192 -284150,COc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.41487524,4992 -284151,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,0,0.49027425,3319 -284168,C#CC1(O)CC(C)NCC1(C)CCC#N,0,0.29318038,9673 -284169,Cn1ncc(N=Cc2ccccc2)c1C(N)=O,0,0.52719855,2640 -284172,CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.24262814,12757 -284176,Cc1c(C(=O)COC(C)(C)C)[nH]c2ccccc12,0,0.1689778,18340 -284182,O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1,0,0.27277878,10845 -284214,CCN(CC)c1ncc(C)c(=O)[nH]1,0,0.31302744,8686 -284243,Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2,0,0.5101698,2946 -284261,ONC=Nc1cccc2nonc12,0,0.45868984,3918 -284266,COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC,0,0.45378694,4019 -284271,COC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O,0,0.09244386,23079 -284272,O=C(OCC(O)C(O)COC(=O)c1ccccc1)c1ccccc1,0,0.311238,8762 -284273,CC(C)(/C=N/O)/[N+]([O-])=C/C=[N+](\[O-])C(C)(C)/C=N/O,0,0.5286503,2610 -284290,COC(=O)c1c(N)c(C#N)c2n1CCCCC2,0,0.22434412,14092 -284310,CCCCCCN=CC1=C(O)CC(C)(C)CC1=O,0,0.10692187,22475 -284317,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.09006128,23180 -284335,CCOC(=O)c1n[nH]c2ccccc12,0,0.22731951,13867 -284350,N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2,0,0.62558186,1414 -284351,CCCCC(=O)C1CCN(Cc2ccccc2)CC1,0,0.24880789,12352 -284352,CCOc1ccc(CCNC(=O)C(O)c2ccccc2)cc1,0,0.31615114,8554 -284358,CCC(=O)Nc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.2744111,10746 -284376,CC(C)Nc1nc(NC(C)C)nc(N(C)n2cnnc2)n1,0,0.23650838,13166 -284381,COc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1701651,18234 -284409,COc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.2258559,13980 -284431,Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.11498021,22071 -284442,Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2,0,0.6344439,1329 -284445,C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C,0,0.21989636,14410 -284446,Cc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.3321228,7880 -284458,CCOC(=O)C(NC(=O)Nc1ccc(F)cc1)(OCC)C(F)(F)F,0,0.14895731,19876 -284538,CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1cscn1,0,0.5011874,3110 -284552,CC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F,0,0.5965055,1726 -284556,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1,0,0.18213461,17340 -284560,CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N,0,0.3915823,5709 -284563,Cc1cc(C)c(C#N)c(SCC(=O)NC2CC2)n1,0,0.403796,5316 -284574,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.15981644,19025 -284581,C=CCn1c(=S)[nH]c2ccccc2c1=O,0,0.30912432,8866 -284586,COC(=O)CSc1nc(C)c(Oc2ccccc2)c(=O)[nH]1,0,0.066980064,23763 -284601,CCOC(=O)COc1ccc2nsnc2c1Cl,0,0.27212575,10884 -284624,CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21,0,0.113411,22150 -284628,Cc1cc(O)cc(O)c1C(=O)Cc1cscn1,0,0.3250315,8179 -284643,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl,0,0.29292274,9688 -284688,CCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4,0,0.2258086,13985 -284725,COC(=O)CSC1=NP(=S)(SCC(=O)OC)N2CCCC2=C1C#N,0,0.19921768,15959 -284750,COC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2,0,0.41561288,4974 -284776,CCCCc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.43614405,4438 -284788,CNc1ccccc1-c1nc2ccccc2n(C)c1=O,0,0.6139181,1522 -284790,Cc1cc(C)c(NC(=O)OCCN2CCOCC2)c(C)c1,0,0.23402321,13373 -284801,COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2,0,0.5231223,2725 -284803,CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.41120595,5095 -284809,CCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.18639205,16980 -284816,Cn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.79900736,289 -284828,CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2,0,0.46685076,3752 -284832,NCC12CC3CC(C1)CC(CN)(C3)C2,0,0.23767863,13091 -284857,Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccccn3)c2=O)cc1,0,0.55840236,2167 -284883,COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2,0,0.33187392,7886 -284933,CCOC(=O)c1sc2ncnc(OC)c2c1C,0,0.34447935,7372 -284942,C=C(Cl)COC(=O)[C@H]1C2C=CC(C2)C1C(=O)O,0,0.18574774,17044 -284970,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccccn1,0,0.43581322,4447 -284981,Cc1ccccc1C(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.20846362,15240 -284991,COC(=O)c1ccccc1OCc1cccc(C)n1,0,0.2651637,11323 -284994,CCCCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.1271246,21320 -284997,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.21154234,15034 -285003,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCO,0,0.15225323,19631 -285010,Cc1cc(CCC(=O)O)c(C)cc1CCC(=O)O,0,0.16077395,18954 -285020,COC(=O)c1[nH]c2ccccc2c1NC(=O)CNC1CCCCC1,0,0.14573063,20089 -285066,CNc1nc(C)c(C#N)cc1C(C)=O,0,0.28004622,10420 -285090,CCC(=O)N1c2ccccc2[C@@H](N(C(C)=O)c2ccccc2)C[C@H]1C,0,0.14168929,20380 -285102,CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.3400467,7557 -285103,CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1,1,0.82748234,210 -285107,CCOC(=O)Cn1c(SC)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.2905182,9816 -285109,Cc1ccccc1NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F,0,0.101119526,22733 -285110,CCCC(NC(=O)CNC(=O)C(C)(C)C)C(=O)O,0,0.14703324,20008 -285115,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O,0,0.22530021,14014 -285121,C(=N/n1cnnc1)\c1cccc(Oc2ccccc2)c1,0,0.25753117,11791 -285140,CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.3290918,8007 -285148,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCc2ccccc21,0,0.2396938,12955 -285151,COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1OC,0,0.15763786,19193 -285170,Cn1ccnc1SCCC#N,0,0.23025754,13646 -285175,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1cccnc1,0,0.25691497,11835 -285235,CCC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F,0,0.25223684,12118 -285246,CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21,0,0.82569325,214 -285257,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1,0,0.16347292,18763 -285285,Clc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.2746398,10730 -285295,N#Cc1c(/N=C/c2cccs2)sc2c1CCC2,0,0.39946052,5466 -285303,Cn1c(Cl)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.15134029,19699 -285308,CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.21421358,14829 -285329,COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.43305117,4508 -285333,Cn1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.29498902,9572 -285380,COC(=O)C(NC(C)=O)(Nc1ccc(Br)cc1)C(=O)OC,0,0.21624404,14663 -285395,C=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1,0,0.12757815,21292 -285401,CN(C)CCN=Cc1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.3969363,5557 -285427,COC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,0,0.16579305,18582 -285435,CC(=O)Oc1ccccc1C1OCCN1C(C)=O,0,0.15682824,19254 -285448,COC(=O)c1c(N)nc(C)n1-c1ccc(OC)cc1,0,0.3555057,6904 -285470,COc1ccccc1N1CCN(C(=O)c2c(C)cc(=O)oc2C)CC1,0,0.37144446,6354 -285507,CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,0,0.37534788,6236 -285508,CCC(=O)Nc1c(C)c(CC)nc2ccccc12,0,0.33899304,7599 -285524,CC(C)Oc1ccc(Cc2c(O)nc(NCCCN(C)C)[nH]c2=O)cc1,0,0.4166247,4944 -285532,C=CCOc1ccccc1/C=N/O,0,0.47986904,3495 -285542,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC(C(N)=O)CC1,0,0.18749097,16884 -285544,Cc1[nH]c2ccccc2c1CCO,0,0.37793174,6141 -285545,COC(=O)c1ccc(=O)n(Cc2ccco2)c1,0,0.17111981,18168 -285574,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4,0,0.33503824,7763 -285575,CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,0,0.536186,2488 -285591,CCCCc1nc2ccccc2c(=O)n1-c1ccccc1O,0,0.5151535,2849 -285594,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,0,0.120184064,21753 -285618,CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,0,0.7074623,724 -285648,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.3880729,5816 -285674,COC(C)(C)[C@]12CC(O)(C(C)C)ON1[C@H]1CCCCC1N2O,0,0.16725212,18493 -285679,CCc1cc2c(N[C@@H](C)C(=O)O)ncnc2s1,0,0.3226807,8289 -285691,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCCn1ccnc1,0,0.36205173,6654 -285694,Cc1cc(C)n(-c2ncnc3sc(C)c(C)c23)n1,0,0.40395123,5308 -285702,CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2O)c1C,0,0.44282866,4274 -285720,CCOC(=O)C1C(C)=CC(=O)CC1c1ccco1,0,0.22623761,13949 -285722,Cc1nnc(SCCC#N)n(CCC#N)c1=O,0,0.1412281,20418 -285725,CC(=C/C(=O)O)/C=C/c1cccs1,0,0.51961046,2784 -285738,C=CCc1ccc(OCC(O)CN2CCCCC2)c(OC)c1,0,0.2415885,12833 -285745,COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1,0,0.23386645,13390 -285748,C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21,0,0.8974479,67 -285781,CC(C)N(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.16193137,18879 -285796,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2,0,0.38220194,6006 -285821,CCCCn1c(O)c(C=NCCCN(C)C)c(=O)[nH]c1=O,0,0.10100548,22738 -285866,COC(=O)CNc1nc(-c2cccnc2)nc2ccccc12,0,0.38186267,6013 -285881,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1O2,0,0.28722504,10009 -285890,Cc1ccc(SCc2nnc(N)s2)cc1,0,0.13629471,20774 -285895,COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1,0,0.28342906,10236 -285910,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,0,0.3134309,8671 -285918,CCC(C(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,0,0.2148196,14776 -285923,O=c1[nH]c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]1,0,0.27791533,10542 -285928,CC(C(=O)c1c[nH]c2ccccc12)N1CCc2ccccc2C1,0,0.5170339,2821 -286024,COC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.36669168,6485 -286027,CCCc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.5233356,2716 -286050,CC(=O)Nc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1,0,0.27357587,10792 -286063,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.14616191,20054 -286080,COc1cccc(N2CCN(C(=O)c3ccc(=O)oc3)CC2C)c1,0,0.26048842,11600 -286092,CN(C)CC#CCOCCOCCC#N,0,0.14850101,19906 -286093,CCC(NC(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F,0,0.25780243,11780 -286104,CCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2,0,0.6424663,1251 -286105,c1ccc2c(c1)[nH]c1c(N3CCC4(CC3)OCCO4)ncnc12,0,0.38624293,5876 -286111,CCOC(=O)C(O)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F,0,0.17884412,17568 -286112,C/C=C/c1ccccc1OCc1ccc(C(=O)O)o1,0,0.430323,4588 -286114,CCOC(=O)NC(O)C(=O)c1cccs1,0,0.2845162,10172 -286115,COc1ccc(CC(=O)NCc2ccccn2)cc1OC,0,0.24053864,12909 -286119,N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12,1,0.8924035,77 -286125,O=C(NC1CCCCC1)n1c(=O)oc2ccc(Cl)cc21,0,0.13526607,20842 -286155,CCN(CC)CCNC(=O)c1ccccc1N,0,0.30309498,9184 -286158,Cc1nc(C(C)(C)O)n(-c2ccccc2)n1,0,0.2897499,9852 -286171,COC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.061920714,23830 -286180,O=C(NC[P+](=O)O)OCc1ccccc1,0,0.17991552,17482 -286185,CSc1[nH]c(=O)c(C(=O)O)cc1C#N,0,0.073614135,23642 -286188,O=C(Oc1ccccc1)c1c(Cl)cccc1P(=O)(O)O,0,0.30820608,8920 -286191,CCOC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.06903359,23731 -286192,Cc1cc(SCCC(=O)O)nc2ccccc12,0,0.23199457,13521 -286195,CCOC(=O)C1C(c2ccccc2Cl)NC(=O)N(C)C1(O)C(F)(F)F,0,0.23533581,13255 -286199,C/C(=C(\C#N)C(=O)NCCCN1CCOCC1)N(C)C,0,0.22234389,14231 -286227,CCCSP1(=S)NCCCO1,0,0.36504084,6551 -286231,CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1,0,0.35022834,7121 -286248,COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1,0,0.6436199,1233 -286250,Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,0,0.64721286,1197 -286280,Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31,1,0.65159035,1151 -286308,COC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1,0,0.17659268,17749 -286322,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1,0,0.76173735,439 -286323,O=C1c2sc3nc4c(c(=O)n3c2C(=O)N1c1ccccc1)CCC4,0,0.36898097,6424 -286334,COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1,0,0.26409498,11388 -286347,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCCC,0,0.15316202,19554 -286349,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccc(Cl)c1)c1ccco1,0,0.30008572,9329 -286355,COc1cc(C(=S)N2CCCC2)ccc1O,0,0.352253,7035 -286386,CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.43068308,4577 -286390,COC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.1438154,20243 -286391,CCOC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C,0,0.3320708,7882 -286393,CCOCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C,0,0.20466724,15543 -286429,CCCc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.22114895,14312 -286438,O=P(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.27025887,11000 -286439,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCOCC1,0,0.49082094,3312 -286443,COP(=O)(/C=C/c1ccccc1)C(O)c1ccc(F)cc1,0,0.64316523,1240 -286448,CCNC(=O)N(C(=O)NCC)n1c(C)nnc1C,0,0.1222316,21636 -286449,CN(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.3340796,7797 -286456,COc1ccccc1C1/C(=C(/O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCN1CCOCC1,0,0.21194062,15002 -286498,CC(=O)c1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.18393639,17179 -286499,CCc1nnc(NC(=O)c2c(O)c3c([nH]c2=O)CCCC3)s1,0,0.30732557,8955 -286501,CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)COC,0,0.39278802,5662 -286519,COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.2767891,10612 -286534,O=c1c(/C=N/O)coc2ccc3ccccc3c12,0,0.5037279,3067 -286537,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)CC2)c1,0,0.19151647,16579 -286572,O=C(O)c1oc2ccc(Br)cc2c1-n1cccc1,0,0.22775076,13830 -286575,CCOc1ccc(N=C(NC#N)SC)cc1,0,0.2860219,10070 -286602,CCOC(=O)c1cc(-c2ccc(N)cc2)sc1N,0,0.42421314,4731 -286605,CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2)n(C)c1=O,0,0.29344717,9661 -286675,CCCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.15190372,19652 -286677,CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.78852165,329 -286695,CSC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.32638225,8121 -286712,[N-]=[N+]=CC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.23321657,13440 -286735,COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12,0,0.7440533,522 -286738,CC1CN(C2CCN(C(=O)c3ccccc3Cl)CC2)CC(C)O1,0,0.19155858,16575 -286770,CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1,0,0.16948092,18296 -286771,CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.14580667,20085 -286786,Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1,0,0.37103075,6364 -286787,c1ccc(SCc2nc3ccccc3[nH]2)nc1,0,0.32761294,8072 -286789,COc1cc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc(OC)c1OC,0,0.6349228,1320 -286792,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccc1,0,0.21945427,14437 -286800,CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4,0,0.109696925,22323 -286812,CCCCn1c(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.4754736,3580 -286822,O=C(/C=N/O)Nc1ccc(F)cc1,0,0.45589706,3976 -286828,CCCn1c2c(c(O)c(C(=O)Nc3nccs3)c1=O)CCCC2,0,0.31142727,8755 -286836,CCCNC1=C(C)C(=O)CC1,0,0.18077955,17433 -286838,O/N=C/c1ccc(OCC(O)COc2ccc(/C=N/O)cc2)cc1,0,0.6181231,1483 -286854,O=C(CSc1nc2ccccc2[nH]1)c1cccs1,0,0.15295318,19577 -286864,NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.14640488,20043 -286878,O=C(O)c1ccc(COCC(F)(F)C(F)F)o1,0,0.19047628,16664 -286896,O=C(Nc1ncccn1)c1cccs1,0,0.2610191,11569 -286910,CC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.1641718,18716 -286915,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F,0,0.2002423,15889 -286924,CCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.16352275,18757 -286925,Cc1cc(N(C)C)c(C#N)c(N2CCOCC2)n1,0,0.36593035,6516 -286929,COc1cccc(NC(=O)CCP(C)(=O)O)c1,0,0.15095837,19731 -286940,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccncc1,0,0.40798187,5191 -286961,O=C(COC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.19594847,16222 -287000,NC(=O)c1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1,0,0.18857251,16813 -287001,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1,0,0.17908116,17549 -287007,CNc1oc(-c2cccs2)nc1C#N,0,0.21245953,14974 -287043,NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1,0,0.3291275,8005 -287052,O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2,0,0.45259824,4049 -287054,COc1ccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc1OC,0,0.20464157,15546 -287055,CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(N1CCOCC1)C(F)(F)F,0,0.21073656,15094 -287060,Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C,0,0.4059412,5252 -287078,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1,0,0.20950004,15171 -287113,COc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC,0,0.26578122,11276 -287174,N#Cc1nc(COc2ccccc2F)oc1NCCCn1ccnc1,0,0.37151605,6348 -287199,CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1,0,0.373245,6305 -287209,CCc1cccc(C)c1N(C(=O)Cn1c(=O)[nH]c2ccccc21)C(C)COC,0,0.29615048,9513 -287236,COc1ccccc1NC(=O)CSc1nnc(-c2ccc(NC(C)=O)cc2)n1C,0,0.183132,17251 -287238,c1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.6025108,1653 -287265,Cc1cc(C)c(C#N)c(OCC(=O)c2ccccc2)n1,0,0.37507698,6248 -287285,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.36094204,6689 -287304,Cc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,0,0.400478,5428 -287311,CCN=C1SC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N1CC,0,0.123846136,21540 -287312,N#CC1=C(SCC(=O)c2ccc(Br)cc2)NC2=C(C(=O)CCC2)C1c1ccco1,1,0.87391317,108 -287321,O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1,0,0.48773244,3366 -287322,COc1ccc(CCNc2oc(COc3ccccc3)nc2C#N)cc1,0,0.40110105,5402 -287329,CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21,0,0.23277532,13469 -287330,CC(/C=N/n1cnnc1)=C\c1ccco1,0,0.3339976,7799 -287332,CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1,0,0.23459913,13318 -287346,N#Cc1nc(COc2ccccc2F)oc1NCCc1ccccc1,0,0.39129314,5718 -287368,CCc1c(C)nc(SC)n(CC#N)c1=O,0,0.26190132,11521 -287371,COc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1,0,0.6309835,1362 -287376,O=C(NC1CCS(=O)(=O)C1)N1CCCCC1,0,0.161971,18872 -287409,CC(C)(C)NC(=O)/C=N/O,0,0.39251006,5670 -287411,COC(=O)c1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.39888653,5485 -287421,COc1cc(C)nc(Nc2nc(C)c(C(C)=O)s2)n1,0,0.4629137,3832 -287422,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2ccco2)cc1,0,0.24488758,12623 -287430,COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O,0,0.6180079,1484 -287435,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccncc1,0,0.18287636,17278 -287444,COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC,0,0.60080343,1670 -287448,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC(C)CC1)OCO3,0,0.30031985,9313 -287463,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccncc1,0,0.22636278,13937 -287466,COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21,1,0.8113216,256 -287469,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccn1,0,0.1061625,22514 -287475,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,0,0.63639665,1306 -287484,COc1ccc2[nH]c(C)c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.17230782,18066 -287497,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)c1,0,0.22443187,14085 -287513,COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1,0,0.31372306,8660 -287533,COc1cc(C2C3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1O,0,0.3200312,8393 -287543,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Br)cc1)C(C#N)=C(N)O2,0,0.64780176,1193 -287552,CNC(=O)Nc1cccc(NC(=O)NC)n1,0,0.2915016,9760 -287594,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccc(OC)c(OC)c1OC,0,0.41004506,5135 -287599,Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.85054135,148 -287612,Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.43956217,4360 -287642,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1cccc(OC)c1OC,0,0.4128429,5046 -287646,Cc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.1747146,17896 -287647,Cc1cc(C)n(C(=O)CNC(=O)COc2ccccc2)n1,0,0.17522864,17856 -287656,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C#N)=C(N)O2,0,0.5056807,3027 -287667,Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,0,0.3088158,8878 -287674,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1OC,0,0.17120174,18156 -287676,COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2C1c1cccnc1,0,0.41124594,5093 -287691,Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3o2)n(C)c1=O,0,0.43632463,4431 -287692,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1,0,0.20237197,15723 -287701,CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,0,0.40323988,5343 -287706,COc1cccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1,0,0.31039205,8810 -287710,COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1,0,0.26716793,11197 -287711,CCSC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.2946671,9589 -287717,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1C,0,0.32647184,8119 -287720,O=C(NCCc1ccccc1)c1ccc(=O)oc1,0,0.23380846,13393 -287735,CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21,0,0.66851586,1006 -287750,C=CCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.1641941,18712 -287758,O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccccc1,0,0.15747279,19207 -287782,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,0,0.2899295,9842 -287783,CCOC(=O)CCNC(=O)c1ccccc1Br,0,0.19538619,16261 -287788,CCOc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1,0,0.6599884,1076 -287814,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(C)cc2)cc1Cl,0,0.18456455,17128 -287830,CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12,1,0.9539387,16 -287844,C=CCOc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.19963242,15926 -287868,O=C(c1cccc(Cl)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.12945214,21172 -287884,COc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC,0,0.44564226,4201 -287910,COc1cccc(-c2nc(NC(C)(C)C)c3ccccc3n2)c1O,0,0.69619954,801 -287911,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.41958597,4855 -287916,CCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCOCC1,0,0.43993413,4353 -287951,CC(C)CCNc1nc2c(c(=O)n(Cc3cccc(F)c3)c(=O)n2C)n1C,0,0.13857678,20603 -287988,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccs1,0,0.19012082,16695 -288000,CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1,1,0.7785605,369 -288001,COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1,0,0.7220488,638 -288007,COc1ccc(CCn2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1OC,0,0.14534454,20131 -288009,COc1nc2ccccc2c(=O)n1OCC(C)C,0,0.25863782,11708 -288011,CCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.25049683,12241 -288039,CC(=NCC1CCCO1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.23903543,12994 -288070,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.17085476,18189 -288077,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC3CCCO3)CC2)cc1,0,0.09716802,22897 -288082,CC1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC(C)O1,0,0.14725697,20000 -288093,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)cc1C,0,0.13441965,20885 -288117,CCCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18394987,17177 -288122,CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.16196841,18873 -288124,CCC(=NCCCN(CC)CC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.22277619,14208 -288125,CCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.72906846,598 -288151,COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.7533001,480 -288168,Nc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1,0,0.13496788,20858 -288174,c1ccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1,0,0.29692742,9473 -288180,COc1cc(/C=N/n2nnnc2N)ccc1O,0,0.2852205,10116 -288207,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1,0,0.38852108,5798 -288211,COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC,0,0.70076776,768 -288217,CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.951064,21 -288222,CCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,0,0.18301244,17262 -288229,COc1ccc(CCn2c(O)c(C=NCCCN(C)C)c(=O)[nH]c2=O)cc1OC,0,0.11887199,21826 -288255,C=CCn1c(O)c(C(CC)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.17818092,17627 -288276,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N,0,0.58624107,1852 -288279,Cc1ccccc1N1CC(c2nc3ccccc3[nH]2)CC1=O,0,0.43064305,4579 -288289,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccc(F)cc2)cc1,0,0.12913336,21196 -288319,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1,0,0.21690589,14617 -288347,CCC(=NCCCN(C)C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.18655191,16967 -288366,CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.46299335,3830 -288373,CCC(=NCc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29383603,9640 -288408,Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1,0,0.3374635,7664 -288416,CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OCC,0,0.5001627,3128 -288422,CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1,0,0.5030391,3079 -288457,C=CCn1c(O)c(C(C)=Nc2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O,1,0.43558878,4450 -288459,CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.27671075,10616 -288469,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)cc2)cc1,0,0.3439222,7398 -288539,Cc1c(C(=O)O)oc2c1C(O)CCC2,0,0.14756876,19977 -288559,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N,0,0.3804794,6062 -288565,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.30210704,9229 -288576,CCC(=NCC1CCCO1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25651425,11850 -288582,C=CCn1c(C2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21,0,0.36925018,6416 -288583,CCC(C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12,1,0.9486505,22 -288602,CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.22085898,14333 -288605,Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)c(Cl)c1,0,0.15342198,19538 -288609,CCCCn1c(O)c(C(C)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.22009441,14400 -288628,CC(C)(C)C(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.27382252,10776 -288639,CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1,0,0.39110744,5725 -288644,CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1,0,0.67167467,982 -288665,C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1,0,0.32424715,8216 -288677,COc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1,0,0.4555636,3983 -288688,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.2658485,11274 -288689,CCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.96384454,11 -288697,Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.19163074,16570 -288723,CCCC(C)C1(CC)C(=O)NC(=Nc2ccccc2OC)NC1=O,0,0.33182198,7890 -288724,COc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1,0,0.34051275,7544 -288725,CC(C)(C)C1=Nn2c(nnc2-c2ccccc2F)SC1,0,0.40678626,5228 -288731,CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12,0,0.39219686,5680 -288758,CC(=NCc1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)[nH]c1=O,0,0.24039228,12919 -288761,CC(=NCc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.38873076,5793 -288776,C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccn1,0,0.16896571,18342 -288789,CCCCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.10627932,22508 -288801,O=S(=O)(c1cccc(-c2cn3cc(Cl)ccc3n2)c1)N1CCOCC1,0,0.38456193,5923 -288811,CCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18184906,17368 -288816,COc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1S(=O)(=O)C(F)F,0,0.44034636,4345 -288817,Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1,0,0.092279226,23088 -288831,CCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.12087359,21722 -288837,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27529353,10689 -288846,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1,0,0.35408244,6969 -288852,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1CC1CCCO1,0,0.27736214,10576 -288856,CCOC(=O)c1cc2cc(F)ccc2nc1C,0,0.3722263,6328 -288863,Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2ccco2)cc1,0,0.1556091,19342 -288873,CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.15571472,19335 -288881,COc1ccc(OC)c(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.14758785,19976 -288897,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C,0,0.42787632,4642 -288899,CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.11919411,21805 -288943,Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1,0,0.28472754,10150 -288944,CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1,0,0.5531317,2232 -288976,CC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.17941938,17516 -288979,CCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O,0,0.17199732,18090 -288981,CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O,0,0.1309805,21087 -288996,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN(C)C1CCCCC1,0,0.39164257,5704 -289010,CN(C)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(Br)c1,0,0.29753497,9445 -289017,COC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.09953862,22798 -289044,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.21569625,14708 -289054,Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1,0,0.94481456,25 -289135,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.13993013,20523 -289142,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)(C)C)c1,0,0.15652613,19274 -289143,Cc1nc(SCCO)c2oc3ccccc3c2n1,0,0.23185436,13531 -289144,CCOc1ccc(-c2n[nH]c(C)c2Oc2ccccc2OC)c(O)c1,0,0.82921743,205 -289149,Cc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C,0,0.12117286,21706 -289154,CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.107239954,22457 -289161,Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1,1,0.25076437,12219 -289169,COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1,0,0.4580226,3931 -289186,CCN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21,0,0.32030213,8381 -289188,C[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.17979023,17491 -289196,CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.19590648,16224 -289210,COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1,0,0.14583479,20082 -289212,CCCCCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)[nH]c1=O,0,0.42853475,4628 -289227,CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.2689241,11098 -289238,O=C(COc1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.15059993,19756 -289256,COC(=O)C(C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)N1CCOCC1,0,0.12125008,21700 -289300,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0,0.19927414,15951 -289308,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3OC)cc2c1,0,0.43122047,4563 -289320,N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,0,0.40426394,5298 -289322,CC1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(C)O1,0,0.12646975,21367 -289333,CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,0,0.09233084,23085 -289343,COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1,0,0.48668885,3380 -289350,CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N,0,0.2749727,10711 -289365,CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,0,0.6724468,975 -289386,COc1ccccc1N1CCN(c2ncnc3c2oc2ccccc23)CC1,1,0.3394649,7580 -289396,COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.47539353,3583 -289414,CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.47208965,3652 -289423,COc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.41222942,5061 -289427,Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1,0,0.36082748,6691 -289457,CCCCCOC(=O)C1[C@H]2C(=O)N(c3ccccc3CC)C[C@]23C=C[C@H]1O3,0,0.14469755,20173 -289483,N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1,0,0.4204194,4827 -289485,C=C(C)COc1ccc(-c2n[nH]c(C)c2Oc2ccccc2OC)c(O)c1,0,0.7939052,310 -289527,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1,0,0.23533373,13256 -289545,CC(C)COC(=O)N1CCCC1C(=O)Nc1nccs1,0,0.22808737,13800 -289548,O=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.5806126,1915 -289566,CCOc1ccccc1C(=O)N(C)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.41259965,5050 -289571,Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1,0,0.7017185,761 -289587,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1,0,0.21075591,15090 -289600,COC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C(C)C,0,0.0808717,23470 -289603,CCSc1ncnc2c1oc1ccccc12,0,0.25518844,11938 -289619,CC(C)[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O,0,0.1397932,20534 -289620,CC(=O)OCc1cc2cc(C)ccc2[nH]c1=O,0,0.2110317,15069 -289675,CCCCOc1ncnc2c1[nH]c1ccccc12,0,0.4673838,3741 -289676,O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1F,0,0.17287977,18016 -289682,Cc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.23148513,13560 -289689,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.13054784,21115 -289704,COc1ccc(C2C(CC(=O)O)=C(O)C(=O)N2c2ccccc2)cc1,0,0.24327493,12719 -289718,COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.35865173,6774 -289727,Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1,0,0.47881702,3512 -289752,CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C,0,0.16292301,18804 -289753,Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1,0,0.46516547,3778 -289770,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccncc1,0,0.21375312,14875 -289780,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1ccnc1,0,0.26922825,11078 -289815,CCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1,0,0.53568584,2499 -289840,CC(=O)c1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.14149447,20397 -289844,CCCc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2,0,0.5085888,2968 -289871,CNc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.38324177,5973 -289898,Cc1cccc(Nc2nc(NC(C)C)nc(Oc3ccc(=O)n(C)n3)n2)c1,0,0.29116648,9783 -289900,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCOCCO)CO1,0,0.30457073,9105 -289925,CC1(C)Cn2c(nnc2-c2cccc(O)c2)S1,0,0.14165618,20382 -289932,Cc1ccc2cc(CN(C(=O)c3ccncc3)C(C)C)c(=O)[nH]c2c1,0,0.08384725,23384 -289940,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1,0,0.16717559,18501 -289941,O=C(OCc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.19043389,16668 -289970,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1,0,0.27107424,10949 -289972,COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1,0,0.12347694,21568 -290014,Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21,0,0.51512897,2850 -290017,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCCC3)cnc12,0,0.47043422,3683 -290021,CC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-],0,0.20274127,15699 -290067,Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1,0,0.1714557,18132 -290069,Cc1cc(=O)n2c(C)n[nH]c2n1,0,0.30225822,9222 -290079,Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCO3)cc2c1,0,0.1600897,19004 -290105,O=C(CSc1nc2ccccc2s1)Nc1ncccn1,0,0.2359216,13204 -290130,CCCc1[nH]nc2c1C1(C(=O)N(CC(N)=O)c3ccccc31)C(C(=O)OC)=C(N)O2,0,0.1290309,21201 -290132,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1,0,0.20639768,15397 -290171,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1,0,0.3293205,7995 -290175,CCN(CC)C(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1,0,0.10503741,22567 -290190,CC(=O)c1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.18509828,17088 -290193,Cc1c(C)c2cc(Cl)c(OCc3nn[nH]n3)cc2oc1=O,0,0.5415024,2407 -290213,CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC)s1,0,0.3434783,7416 -290223,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2Cl)o1,0,0.1584317,19123 -290237,CC1CC(=O)c2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1,0,0.45098704,4082 -290260,C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCC(=O)OCC,0,0.1307524,21103 -290284,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(OC)c1,0,0.22151013,14281 -290324,COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4,0,0.25399664,12020 -290326,Cc1ccc(-n2c(O)c(C=Nc3ccccc3N)c(=O)[nH]c2=O)cc1C,0,0.3499448,7132 -290338,O=C(NCc1ccco1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.14062573,20475 -290344,COc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.15915208,19067 -290345,O=C(Nc1nnc(C2CCCCC2)s1)c1cccs1,0,0.19667308,16168 -290361,CCOc1ccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)cc1,0,0.31140402,8758 -290364,CCN1CCCC1Cn1cnc2c([nH]c3cccc(Cl)c32)c1=O,0,0.33367845,7813 -290392,Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C,0,0.53139156,2557 -290406,Fc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1,0,0.7613638,442 -290416,Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5642526,2098 -290431,COC(=O)c1c(NC(=O)CN2CCCC(C)C2)c2c(C)cccc2n1C,0,0.19968845,15923 -290435,COc1ccc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1,0,0.64098567,1265 -290446,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCN(C)CC3)n2)cc1,0,0.22053973,14362 -290450,Cc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)n[nH]1,0,0.5697988,2043 -290463,COc1ccc(NC(=O)CCc2nc(-c3ccccc3F)no2)cc1,0,0.25718868,11813 -290490,CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.115352176,22048 -290493,Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.31507862,8593 -290498,COc1ccc(-c2noc(CCC(=O)Nc3cccc(C)c3)n2)cc1,0,0.15097369,19726 -290501,Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5452657,2361 -290505,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1,0,0.2640011,11393 -290513,Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1,0,0.21750851,14560 -290528,O=P(O)(O)c1ccccc1OCc1ccccc1,0,0.21850076,14501 -290531,CCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.15853582,19118 -290538,O=C(NCCc1ccccc1F)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.16170697,18898 -290561,CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3,0,0.27341542,10804 -290565,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.07113516,23687 -290571,COc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1,0,0.52951545,2594 -290572,CCc1ccccc1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.15073107,19748 -290589,CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12,0,0.4514269,4072 -290601,C=C(C)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.15365025,19513 -290610,O=C(Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2)c1ccco1,0,0.30748227,8948 -290619,C=CCN1C(=NC(=O)CCCC(=O)O)SC2CS(=O)(=O)CC21,0,0.10797599,22413 -290621,Cc1cc(-c2nnc3n2N=C(C(C)(C)C)CS3)n[nH]1,0,0.43088514,4569 -290624,C=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)N(C)C,0,0.24888715,12348 -290653,Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1,0,0.5192893,2791 -290679,COc1cc(-c2nnc3sc(Cc4ccc(Cl)cc4)nn23)cc(OC)c1OC,0,0.55290467,2236 -290705,COc1ccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)cc1,0,0.58690774,1838 -290713,Cc1cc(-n2nc(C)cc2C)n2ncc(-c3ccccc3)c2n1,0,0.60538924,1618 -290715,COc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O,0,0.25751027,11794 -290723,Cn1c(NC(=O)c2ccco2)c(-c2ccccc2)c(=O)c2ccccc21,0,0.4444274,4240 -290732,COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.5930277,1758 -290774,COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1OC,0,0.39390707,5632 -290777,CCCc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.45669532,3953 -290789,COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1,0,0.46412006,3804 -290847,COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(C)=O)cc1OC,0,0.52520704,2679 -290880,O=C1NC(c2ccc3c(c2)OCO3)Oc2ccccc21,0,0.4015667,5386 -290943,CCC12CN3CC(CC)(CN(C1)C3c1ccccc1Cl)C2O,0,0.30821636,8917 -290944,CCOC(=O)c1ccc(NC(=O)CC2SCCNC2=O)cc1,0,0.124145634,21524 -290957,Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.57336533,2004 -290965,CCOc1cc(-c2noc(CCCC(N)=O)n2)cc(Br)c1OC,0,0.23729092,13116 -290980,COCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33876368,7611 -290982,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)CC1,0,0.060207516,23854 -290994,NC(=O)C1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,0,0.21778162,14547 -291006,CCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)ccc1O,0,0.60295343,1648 -291021,CCC(C)N=C1SCC(C)(/C=N/O)S1,0,0.24869539,12360 -291037,Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CC(c1ccco1)C2,0,0.3884147,5805 -291039,COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2,0,0.34829122,7203 -291080,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.25115216,12184 -291083,CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3Cl)nc2n1,0,0.3788564,6121 -291099,COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]23)cc1OC,0,0.43131885,4558 -291130,COCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccc1OC,0,0.380492,6061 -291137,COc1cc(CNc2ncn[nH]2)cc(Br)c1OC,0,0.43028882,4589 -291139,Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n1,0,0.37522593,6240 -291146,CN(Cc1ccccc1)Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.41199365,5070 -291154,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.17448409,17910 -291158,COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OCC(N)=O,0,0.11925463,21802 -291160,COc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1OC,0,0.37450093,6257 -291162,COc1ccc2nc(SCC(=O)Nc3ccccc3C#N)[nH]c2c1,0,0.35620603,6880 -291170,CC1(C)NC(=O)N(c2ccccc2Cl)C1(C)NO,0,0.32233652,8311 -291195,Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)cc1,0,0.60268646,1652 -291217,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)cc1,0,0.3671206,6474 -291218,C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O,0,0.24473968,12636 -291273,Cc1cc(=O)oc2cc(OCC3CC(c4ccc(N(C)C)cc4)=NO3)ccc12,0,0.74896616,496 -291276,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nccc(C)n2)CC1,0,0.11991263,21769 -291277,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccccc1,0,0.27068925,10968 -291278,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccccc1,0,0.27068925,10969 -291291,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cnccn2)cc1,0,0.1012846,22726 -291308,CCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.3411324,7522 -291331,C/C(=N\O)C(C)(C)NC(=O)Nc1ccc(Cl)cc1,0,0.23218212,13502 -291332,CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5612504,2133 -291345,CCCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.15801825,19157 -291446,Cc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.34897217,7173 -291461,COC(=O)Cc1cc(=O)n2[nH]c(C)nc2n1,0,0.133187,20951 -291514,O=P1(Nc2ccc(Br)cn2)COc2ccccc2OC1,0,0.31586134,8565 -291565,O=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3)nc1N2,0,0.28133336,10346 -291570,CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21,0,0.6059831,1612 -291572,CCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.066687435,23771 -291575,O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12,0,0.506766,3006 -291595,CC1CCc2nc(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1,0,0.20400593,15597 -291602,Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3,0,0.5402536,2425 -291613,Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14519326,20137 -291624,COCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.124868885,21476 -291642,CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,0,0.45993185,3888 -291657,COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.43152553,4551 -291671,Cc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl,0,0.1757108,17822 -291677,COc1ccc(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1Cl,0,0.7243422,624 -291695,COc1ccc(-c2cc(=O)oc3cc(OCc4nn[nH]n4)ccc23)cc1,0,0.5853233,1864 -291706,O=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1,0,0.18296126,17271 -291723,CCCCCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O,0,0.22372769,14140 -291740,COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1,0,0.68654907,878 -291750,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1,0,0.22270891,14215 -291761,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O,0,0.53231466,2536 -291771,Cc1ccnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.07924071,23512 -291772,COc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1,0,0.56123847,2134 -291774,CCOCCCNc1ncc2c(n1)CC(c1ccc(C)cc1)CC2=O,0,0.6248873,1421 -291803,COCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12715337,21317 -291805,CCNC(=O)NCCc1c[nH]c2ccc(Cl)cc12,0,0.35028067,7117 -291807,Cc1ccc(NC2=NC(c3ccc(C)cc3)n3c(nc(C)cc3=O)N2)cc1,0,0.5899628,1794 -291815,CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.5849399,1867 -291834,COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccs2)c1,0,0.46470642,3790 -291850,COc1cc2c(c(OC)c1OC)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.662718,1056 -291855,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC,0,0.7330417,572 -291884,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C(F)(F)F)cc1,0,0.7512923,489 -291886,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1C=O,0,0.7692085,408 -291893,Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(F)cc2)c1,1,0.93911815,30 -291906,COc1ccc2c(c1)OC(=O)CC2c1ccccc1OC,0,0.6223683,1455 -291909,CCOC(=O)C1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.41419956,5013 -291918,COc1ccccc1C1CC(=O)Oc2cc(C)c(Cl)c(C)c21,0,0.7029787,752 -291927,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1,0,0.7208557,652 -291931,C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.7253143,620 -291940,CCOC(=O)C1Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC,0,0.4201583,4835 -291943,C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.8570633,130 -291945,OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.94014895,27 -291997,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC,0,0.6843989,891 -292020,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c(OC)c1OC,0,0.64493245,1220 -292027,CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.80349374,275 -292064,O=C(CS(=O)CC(=O)Nc1ccc(Cl)cc1)NCC1OCCc2ccccc21,0,0.2058247,15442 -292071,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1,0,0.43842113,4382 -292086,Cc1ccc(C(CC(=O)NCc2ccco2)c2ccc(OC(C)C)cc2)cc1,0,0.3351707,7758 -292087,O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,1,0.72051615,654 -292118,CC1CCCC12NC(=O)NC2=O,0,0.099583246,22796 -292122,N#CC(CC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.27471554,10725 -292130,CC(C)Cc1nnc(N)s1,0,0.16619435,18554 -292163,O=C1CN(N=Cc2ccco2)C(=O)N1,0,0.112575494,22196 -292185,Cn1c(=O)c2c(nc(C(O)c3ccccc3)n2C)n(C)c1=O,0,0.2061286,15419 -292188,COc1ccc(C(CCc2cc(OC)c(OC)c(OC)c2)NC(C)=O)cc1,0,0.44535875,4209 -292195,CC12CCC3C(CCC4CC(O)CCC43C)C1CC(O)C2,0,0.250838,12209 -292210,O=C(O)c1ccc(CCCc2ccccc2)cc1,0,0.1784164,17603 -292222,CCCc1cc2c(cc1N(C)S(=O)(=O)c1ccccc1)OCO2,0,0.37885344,6122 -292247,C=CCn1c(C)cc(C(=O)CSc2nnc3n(CCC)c(=O)c4ccccc4n23)c1C,0,0.16314699,18787 -292298,C=CCOC1COC2C(OCC=C)COC12,0,0.43096855,4567 -292301,CCOC(=O)Cn1cnc(C)c1,0,0.23590457,13205 -292311,COc1cc2c(O)cc(C(=O)O)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC,0,0.5297144,2590 -292320,O=S(=O)(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,1,0.50223756,3092 -292321,COc1cc[n+]([O-])cc1[N+](=O)[O-],0,0.3990597,5478 -292342,O=C1NC(=O)N(Cc2ccccc2)CC1Br,0,0.24433406,12669 -292370,c1ccc(CCc2cccnc2)cc1,0,0.20875376,15216 -292374,N#CC(CCc1ccccn1)c1ccccc1,0,0.28352132,10228 -292395,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O,0,0.16530396,18617 -292411,CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,0,0.23603478,13195 -292424,O=C(O)C1(Nc2ccc(Br)cc2)CCCC1,0,0.16682895,18516 -292432,CC12Cc3cnoc3C=C1CCC1C2CCC2(C)C1CCC2(C)O,0,0.19584003,16230 -292458,COc1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1,1,0.6569674,1103 -292474,COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.3892135,5781 -292475,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)C(=O)OCC,0,0.20050155,15869 -292515,CC(=NNc1ccc([N+](=O)[O-])cn1)c1ccccc1,0,0.49685618,3183 -292549,CCC1(CC)CNC(=O)NC1=O,0,0.22478771,14054 -292561,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC(O)CO)[C@@H](O)[C@H]1O,0,0.33586565,7734 -292574,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O,0,0.2841976,10197 -292577,CC(C)[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.3079241,8930 -292589,CC(C)[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.3079241,8931 -292608,CC(=O)O/C(=C1\CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC2(C)C1=O)C(F)(F)F,0,0.4407644,4337 -292611,COc1cc(N=Nc2ccc(C(=O)N(C)C)cc2)c(C)cc1N,0,0.44126284,4329 -292638,O=C(COc1ccccc1)NCc1ccco1,0,0.24622257,12532 -292646,C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2,0,0.24400474,12686 -292654,CC12CCCC(CC(=O)O)(C1)NC(=O)C2,0,0.12047823,21740 -292667,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12521552,21454 -292671,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.174299,17924 -292691,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,1,0.35996702,6728 -292700,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.3501265,7123 -292704,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.3694607,6408 -292737,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.20751898,15309 -292739,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1671464,18503 -292781,Cc1cc(C)c2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.4806446,3485 -292783,COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c(Br)c(Br)c1O,0,0.6646668,1045 -292788,COc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c(OC)c1,0,0.114226855,22109 -292811,CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)CC1,0,0.3584823,6786 -292840,COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.17532994,17850 -292861,CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.43839428,4383 -292893,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCO)cc(OC)c1OC,0,0.27883628,10486 -292898,COc1cc(N=c2ssnc2Cl)cc(OC)c1OC,0,0.56508136,2088 -292931,COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1,0,0.21282521,14932 -292959,N#Cc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1,0,0.5657332,2083 -293035,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccccc1,0,0.18335459,17230 -293051,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1,0,0.2172153,14589 -293060,O=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccc(Cl)cn12,0,0.4143442,5005 -293080,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.26034966,11612 -293089,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.27316806,10821 -293090,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,1,0.37582865,6214 -293097,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.34787837,7227 -293098,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.3096452,8837 -293105,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.24410097,12681 -293113,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.22930636,13720 -293122,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.17515671,17861 -293123,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.47658333,3555 -293140,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.15247367,19610 -293145,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15873572,19103 -293151,COc1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1,0,0.5051363,3049 -293192,CC(C)N(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1,0,0.17583933,17809 -293229,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.2047132,15539 -293244,COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1,0,0.2440586,12682 -293273,Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)c1,1,0.70535946,738 -293278,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1,0,0.23199451,13522 -293282,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.37001508,6394 -293305,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.2439318,12687 -293329,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.13351378,20933 -293346,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.16997391,18254 -293349,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.20744708,15313 -293355,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.16151226,18908 -293371,Brc1ccc(C2=CC(c3cccs3)n3ncnc3N2)cc1,0,0.65421724,1130 -293375,CCC(C)Nc1nc(-c2cccc(OC)c2O)nc2ccccc12,0,0.5502205,2282 -293386,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.14273062,20320 -293393,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15021189,19787 -293403,C=CCNc1ccccc1S(=O)(=O)NCc1ccccc1,0,0.41650343,4949 -293411,O=S1(=O)[C@H]2C[C@H](CO)O[C@@]2(CO)CN1Cc1ccc(-c2cccc(Cl)c2)cc1,0,0.1933211,16421 -293418,C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O,0,0.1934937,16408 -293436,O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21,0,0.55386835,2226 -293438,Cc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.36878747,6432 -293440,CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4,0,0.2785628,10500 -293454,O=S1(=O)CCOC(CO)CN1Cc1ccc(Cl)c(Cl)c1,0,0.15297294,19574 -293474,COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.20648974,15389 -293490,CC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O,0,0.33266065,7862 -293493,CC(C)[C@@H](CO)N(C)S(=O)(=O)c1ccccc1Br,0,0.2459014,12564 -293513,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccncc1,0,0.15362096,19517 -293515,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0,0.4535544,4029 -293528,CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccncc1,0,0.14607197,20061 -293568,CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.9162511,49 -293569,C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,1,0.8861049,87 -293578,O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1,0,0.7220318,639 -293584,Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1,0,0.35157943,7061 -293588,CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21,0,0.2980148,9426 -293592,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)C1c1ccc(C)o1,0,0.16034423,18982 -293610,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(C)cc1,0,0.93847334,32 -293611,CCCn1c(=NC(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.9644921,10 -293654,CCNC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.6452875,1218 -293655,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(OC)c2)cc1,0,0.16210635,18860 -293666,COc1ccc2oc(C(=O)c3ccccc3)c(NC(=O)CN3CCN(C)CC3)c2c1,0,0.26744464,11182 -293683,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.13902512,20574 -293687,COc1ccccc1-c1noc(CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)n1,0,0.25911218,11690 -293696,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)n2)cc1,0,0.16411614,18720 -293697,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(Cl)cc4)no3)CC2)c1,0,0.172731,18025 -293701,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1,0,0.14391938,20238 -293703,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1,0,0.24614905,12542 -293706,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4C)CC3)n2)cc1,0,0.15873852,19101 -293716,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1,0,0.14812261,19939 -293720,COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.94509923,24 -293725,COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,0,0.5333239,2529 -293727,O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2ncnn12)CCCC3,0,0.45165673,4067 -293731,CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4,0,0.6376042,1294 -293825,Cc1cc(C)c2c(c1)CC(C)(C)CC2=O,0,0.27115032,10944 -293827,COc1ccc(C=C2SC(=S)NC2=O)cc1,0,0.60616124,1611 -293864,CCN(CC)CC(O)CNc1ccnc2c(Cl)ccc(Cl)c12,0,0.5300345,2580 -293877,Cn1c(=O)c2[nH]c(COc3ccccc3)nc2n(C)c1=O,0,0.18444394,17143 -293932,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC12C,0,0.29403222,9630 -293938,CCN1CCC(O)(C(C(=O)O)c2ccccc2)CC1,0,0.16259705,18826 -293939,CCN1CCC(O)(C(C(=O)OC)c2ccccc2)CC1,0,0.12747191,21301 -293940,CCOC(=O)C1OC1(c1ccccc1)c1ccccc1,0,0.3388998,7606 -293941,OC(CCCC(O)c1ccccc1)c1ccccc1,0,0.3352667,7756 -293955,O=C(CSc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.26451567,11360 -293976,COc1ccc2c(c1OC)OCC2C,0,0.3020134,9232 -294008,Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.14760517,19973 -294036,CNc1nc(Cl)nc2ncn(C)c12,0,0.41667533,4941 -294042,Nc1ncnc2c1ncn2-c1ccccc1Cl,0,0.49125168,3306 -294050,Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc21,0,0.52110326,2756 -294053,CCC(=Cc1ccccc1O)c1ccncc1,0,0.53503096,2505 -294071,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(C)O,0,0.390018,5762 -294076,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.2938158,9642 -294080,Cc1ccc(C(=O)Cc2ccccc2)cc1,0,0.2859735,10073 -294100,O=C(O)c1ccccc1C(c1ccccc1)c1ccccc1O,0,0.31395355,8646 -294138,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC,0,0.2151606,14750 -294142,CC1(C)OC1(C#N)c1ccccc1,0,0.35454282,6941 -294148,O=C1NC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0,0.3308945,7927 -294157,CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1,0,0.3345424,7779 -294158,Nc1ccc(S(=O)(=O)NN=CC=Cc2ccccc2[N+](=O)[O-])cc1,0,0.42985788,4597 -294189,CCC1CCC(C)N(N=O)C1,0,0.29715493,9462 -294197,CCC(CC)C(=O)Oc1c(C(=O)N(C)C)cccc1-c1ccccc1,0,0.22298267,14197 -294216,C=CCOC(=O)c1ccccc1C(=O)OCC1CO1,0,0.15427278,19454 -294217,Cc1cc(C)c2c(=O)[nH][nH]c2n1,0,0.4037024,5322 -294254,Nc1nnnn1-c1cccc([N+](=O)[O-])c1,0,0.23515745,13265 -294263,Cc1cc(C)c(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])c(C)c1,1,0.48800108,3357 -294271,Nc1nc2ccc(Br)cc2o1,0,0.35998598,6726 -294274,Nc1nc2c(ncn2-c2ccccc2)c(=O)[nH]1,0,0.32012472,8391 -294280,CCOC(=O)C1=NNC(C(=O)OCC)C1C(=O)OCC,0,0.14465076,20176 -294296,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1,0,0.12632689,21375 -294300,O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1,0,0.39565083,5587 -294305,O=C1C(O)CCN1Cc1ccccc1,0,0.2256169,13996 -294319,COc1cccc(C(=O)C(=O)c2cccc(OC)c2OC)c1OC,0,0.398416,5504 -294325,O=C1NC(=O)C(c2ccccc2)N1,0,0.22140555,14291 -294327,CC(C)CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1O,1,0.6588223,1093 -294335,COc1cccc2c1C(CCCC(=O)O)CCC2,0,0.12416784,21521 -294362,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2=O,0,0.18516225,17083 -294368,O=[N+]([O-])c1ccc(C=NN=Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.64121264,1262 -294407,O=S(=O)(Nc1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1,0,0.49571258,3209 -294413,CC1CCC(CC(=O)O)(C(=O)O)CC1,0,0.11331635,22160 -294417,Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.40520573,5277 -294428,O=C(CC1Sc2ccccc2NC1=O)NNc1ccc(F)cc1,0,0.32874557,8025 -294446,O=C1NC(=O)C(c2ccc(Cl)cc2Cl)N1,0,0.3789973,6115 -294484,O=[N+]([O-])c1ccc(N2CC2)c([N+](=O)[O-])c1,0,0.24321717,12721 -294526,c1ccc(OCCN2CCNCC2)cc1,0,0.3412598,7515 -294569,CCS(=O)(=O)c1ccc(C=NNc2nc3ccccc3o2)cc1,0,0.59682167,1718 -294576,CCCNc1ncnc2[nH]ncc12,0,0.26154554,11539 -294580,CSc1ncnc2[nH]ncc12,0,0.25479388,11961 -294605,O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2CCCCC2)cc1,0,0.27620226,10645 -294611,S=c1[nH]c2cnc(Cl)nc2[nH]1,0,0.39351305,5640 -294651,O=S(c1ccccc1)c1ccccc1,0,0.3575922,6824 -294657,CC1(C)COC(c2ccccc2Cl)OC1,0,0.32168826,8334 -294660,CCCCC1(CC)COC(c2ccccc2)OC1,0,0.23839803,13047 -294664,CCC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1,0,0.39120284,5723 -294674,Cc1cc(=O)n2cn[nH]c2n1,0,0.25278345,12087 -294677,Nc1c(Br)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O,0,0.5579163,2171 -294683,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,0,0.5378365,2464 -294684,Cc1cccc(C)c1OC(=O)c1ccccc1,0,0.4217002,4785 -294685,CC(=O)c1cc(C)c(OC(=O)c2ccccc2)c(C)c1,0,0.43192494,4539 -294698,CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1,0,0.21675582,14627 -294715,CC(=O)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3C(=O)CC12C,0,0.30229712,9221 -294727,CC1C(=O)c2ccccc2CC1C(=O)O,0,0.23845167,13041 -294730,CCOC(=O)C1=C(C(=O)OCC)c2ccc(OC)c(OC)c2C1,0,0.40300348,5350 -294741,O=c1cc(Cl)nc2ccccn12,0,0.27407292,10765 -294751,CCOC(=O)c1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.28889933,9898 -294761,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c1,0,0.2086855,15224 -294768,COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC,0,0.48725984,3373 -294770,COC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C,0,0.24337679,12714 -294783,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1CC,0,0.23057023,13616 -294792,O=C1CS(=O)(=O)N(Cc2ccccc2F)c2ccc(Br)cc21,0,0.3615054,6670 -294800,CCC(=O)CN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br,0,0.29388162,9636 -294813,CC(C)(C)S(=O)(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO,0,0.18491845,17100 -294824,CCOC(=O)c1cc2c(c(-c3ccccc3)n1)[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.3086059,8892 -294835,CCOC(=O)c1cc2c(c(-c3ccccc3)n1)[C@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.3086059,8893 -294843,CC(C)(C)S(=O)N1Cc2cn(Cc3ccccc3)c(=O)cc2[C@H]1CCO,0,0.26529768,11303 -294849,CC(C)(C)S(=O)N1Cc2cc(CO)cc(-c3ccccc3)c2[C@H]1CCO,0,0.14022233,20502 -294851,C[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\CCO,0,0.061149016,23841 -294858,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@@H]1CCO,0,0.26529768,11304 -294866,NNC(=O)CC1=NNC(=O)C1,0,0.25181744,12138 -294887,CCC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.5832079,1890 -294898,CC1(C)SC(C)(C)N(C=O)C1C(=O)O,0,0.42916968,4610 -294904,O=[N+]([O-])c1ccc(C=NN2CCCCCC2)cc1,0,0.24245624,12770 -294939,Brc1ccc2[nH]cc(C=NN3CCCCCC3)c2c1,0,0.3884642,5803 -294942,CCN(CC)c1ccc(C=NN2CCCCCC2)cc1,0,0.30081025,9285 -294995,CCC1(C)CN=C(c2ccccc2)NC1,0,0.25532475,11925 -295003,Cc1cccc(Cc2cccc(C)c2O)c1O,0,0.55265635,2248 -295006,O=[N+]([O-])c1ccccc1N=NNc1ccccc1,0,0.36346644,6596 -295016,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C,0,0.22562496,13995 -295025,Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C)c1,0,0.44232556,4292 -295026,O=c1c([N+](=O)[O-])cn(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.5464596,2347 -295029,O=C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.2039768,15600 -295033,O=C(O)CC1(C(=O)O)CCCC1,0,0.14758793,19975 -295064,CC(=O)Nc1cc2c3ccccc3n(C)c2cc1[N+](=O)[O-],0,0.53894734,2448 -295068,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1,0,0.5198972,2779 -295078,O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.25923952,11681 -295079,S=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.32158354,8344 -295082,CC(O)CNc1nc(N)[nH]c(=O)c1N=Nc1ccccc1,0,0.3213726,8351 -295088,Cc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,0,0.39569286,5585 -295089,Cn1c(N)c(N=Cc2ccccc2)c(=O)n(C)c1=O,0,0.2854415,10100 -295091,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(F)c1,0,0.44898012,4126 -295105,Cc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.4519997,4060 -295137,COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC,0,0.6825408,907 -295138,CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC,0,0.6003005,1678 -295139,OC(COc1ccccc1)CN1CCCCC1,0,0.18744771,16890 -295155,Cc1cccc(-c2nnc(-c3cccc4ccccc34)o2)c1,0,0.6441053,1227 -295158,COc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.495553,3215 -295172,O=C1NC(=S)NC(=O)C1=Cc1c(Cl)cccc1Cl,0,0.6885246,857 -295173,O=C1NC(=S)NC(=O)C1=Cc1ccccc1C(=O)O,0,0.31138292,8759 -295223,CC1=NN(c2ccccc2C)C(=O)C1,0,0.23403332,13369 -295226,CC12CCC(C)(O1)C1C(=O)N(c3nccs3)C(=O)C12,0,0.1789031,17563 -295262,CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1,0,0.58993477,1795 -295277,Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c2ccccc2)c1,0,0.38262662,5995 -295291,O=C(CCN1CCC2CCC(C2)C1)c1ccc(F)cc1,0,0.25475255,11968 -295296,O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc1,0,0.64266586,1248 -295297,O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O,0,0.7762868,378 -295325,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1,0.66572547,1035 -295343,C=C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC,0,0.2844029,10185 -295345,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,0,0.093834355,23032 -295379,CC1CCNP(=O)(N(CCCl)CCCl)O1,0,0.6593174,1085 -295396,CCC1(CCC(C)C)C(=O)NC(=S)NC1=O,0,0.16741204,18478 -295399,CC1(C)C(=O)CCC2(C)C1=CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0.15733175,19221 -295418,CCOc1ccccc1Nc1nc(N)nc(Cl)c1CC,0,0.59628713,1728 -295445,CC1CN(C(C)C)C(=S)N(c2ccccc2)C1=O,0,0.20521648,15496 -295475,CCCn1cnc2c(SCc3ccccc3F)nc(N)nc21,0,0.3092616,8856 -295482,CN1C(C)(C)CC(=NO)CC1(C)C,0,0.22468844,14062 -295489,O=S(=O)(O)C(c1ccccc1)C1(O)CCCCC1,0,0.17248568,18045 -295490,O=C(O)C(c1ccccc1)C1CCCCC1O,0,0.24125,12872 -295509,O=[N+]([O-])c1ccc(NN=Cc2cccc3ccccc23)cc1,1,0.82128114,225 -295567,O=C(Nc1ccccc1)P(=O)(O)c1ccccc1,0,0.2516106,12156 -295616,CCN(C=C1CC2C3CC=C4CC(O)CCC4(C)C3CCC2(C)C1=O)CC,0,0.47454587,3599 -295618,COc1cc(N)c2ncccc2c1Br,0,0.6555228,1116 -295635,CCOc1ccc(C2OCCC(C)O2)cc1OC,0,0.17577542,17813 -295647,c1ccc(-c2ccc(-c3ccccc3)[nH]2)cc1,0,0.53128165,2560 -295663,CC(C)CC1NC(=O)C(CC(C)C)N(CO)C1=O,0,0.14789136,19955 -295670,Cc1cccc2c1CCCC2=O,0,0.33930665,7585 -295674,COc1ccccc1C(=O)Cc1ccccc1,0,0.2503145,12251 -295675,CC(=O)Nc1c(Cl)c(Cl)c2c(c1Cl)Cc1cc(Cl)ccc1-2,0,0.7272106,609 -295694,Cn1c(-c2ccccc2)cc(=O)n1-c1ccccc1,0,0.2851093,10125 -295720,COP(=S)(OC)SCn1nnc2ccccc2c1=O,0,0.1969368,16151 -295723,CNC(=O)Oc1cccc2c1OC(C)(C)O2,0,0.20832136,15253 -295734,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(N4CCOCC4)c3)C[C@@H]21,0,0.12932102,21183 -295736,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1,0,0.18940489,16745 -295739,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1,0,0.12673187,21349 -295744,Cc1ccc(C(=O)N2CCC3CC2c2cc(-c4ccc5c(c4)OCO5)ccc23)cc1,0,0.5309762,2564 -295746,CCCCNc1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1,0,0.22143392,14287 -295754,O=C(OCc1ccccc1)N1CCC2CC1c1c(Cl)cccc12,0,0.2787641,10490 -295960,CCN1C=C(C(C)=O)C(=O)CC1,0,0.19395618,16367 -295966,CCCCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC,0,0.18483719,17107 -296017,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,0,0.39981475,5456 -296055,Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)N(C)C)c1,0,0.33335802,7828 -296092,CC(=NNC(=O)c1ccncc1)c1cccc(Cl)c1,0,0.50318813,3075 -296112,CC(=O)OCC=C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0,0.46455944,3792 -296121,Cn1c(=O)c2[nH]c(NN=Cc3ccc(F)cc3)nc2n(C)c1=O,0,0.34846625,7195 -296156,CCOC(=O)c1coc(C(=O)OCC)c1C(=O)OCC,0,0.1993403,15949 -296163,Cc1nc2ccccc2nc1-c1ccc([N+](=O)[O-])cc1,0,0.49345055,3259 -296209,Cc1ccc(C(=O)N2CC2C)cc1,0,0.24858043,12367 -296213,Nc1ncnc2c1cnn2C1CC(O)C(CO)O1,0,0.34741154,7250 -296226,S=c1[nH]nc2ccccn12,0,0.20441525,15564 -296244,NC(=S)NN=C(c1ccc(F)cc1)C1CC1,0,0.36923152,6417 -296252,NC(=S)NN=C(c1ccc(Br)cc1)C1CC1,0,0.43670046,4423 -296254,O=C1C2CC=CCC2C(=O)N1c1nccs1,0,0.16030297,18986 -296272,CC(=O)Nc1ccc(C=NNC(=O)C2CC2)cc1,0,0.32479557,8196 -296280,CNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.26481205,11343 -296297,Nc1cc2c(cc1Br)-c1ccc(F)cc1C2=O,0,0.8769498,101 -296299,Nc1ccc2c(c1)C(=O)c1cc(N)c(Cl)cc1-2,0,0.84974664,149 -296306,O=C1C2C3C=CC(C3)C2C(=O)N1c1ncc([N+](=O)[O-])s1,0,0.36180025,6665 -296317,Nc1nc(N)c2cc([N+](=O)[O-])ccc2n1,0,0.51155186,2917 -296360,COc1ccc([N+](=O)[O-])c(O)c1C(C)=O,0,0.39423066,5623 -296370,O=[N+]([O-])c1cccc(Oc2ncccc2[N+](=O)[O-])c1,0,0.5382146,2459 -296382,COc1cccc(N=CNc2cccc(OC)c2)c1,0,0.49989298,3133 -296390,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.26052308,11597 -296417,O=C1c2ccccc2C(=O)N1C1(C(=O)NC2(C(=O)O)CCCC2)CCCC1,0,0.20388523,15608 -296456,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1,0,0.5459086,2354 -296462,O=C(OCc1ccccc1)N1CCC2CC1c1cc(-c3ccccc3)ccc12,0,0.32168224,8335 -296464,Fc1ccc(-c2ccc3c(c2)C2CC3CCN2Cc2ccc3c(c2)OCO3)cc1,0,0.47265515,3639 -296476,CC(C)(C)C(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.22427928,14095 -296477,CS(=O)(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.25263292,12096 -296482,COc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.52976733,2586 -296501,COCC(=O)N(C)[C@H]1C[C@H]2c3cc(-c4ccccc4)ccc3CCN2C(=O)[C@H]1[C@H](C)O,0,0.2360249,13197 -296516,c1ccc2c(c1)CNCc1cnnn1-2,0,0.24967106,12288 -296518,CC(C)(C)C(=O)N1Cc2ccccc2-n2nncc2C1,0,0.10604474,22520 -296520,CS(=O)(=O)N1Cc2ccccc2-n2nncc2C1,0,0.2637014,11408 -296542,C[C@@H]1ON(C)[C@H]2C[C@H]3c4cc(-c5cccc(F)c5)ccc4CCN3C(=O)[C@@H]12,0,0.34619695,7307 -296569,COc1ccc2[nH]cc(CCNC(=O)Cn3cc(C)c(=O)[nH]c3=O)c2c1,0,0.15013394,19796 -296570,COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.123744674,21549 -296586,COC(=O)c1ccc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1,0,0.14730258,19995 -296632,C=C(CN(C)C)C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1,1,0.1852104,17076 -296678,C=CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.39546394,5592 -296681,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br,0,0.35121557,7069 -296685,CC1=C(C)N(C)[C@H](c2ccccc2Br)[C@H](O)C1=O,0,0.22520393,14019 -296692,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCCC2)cc1,0,0.1595328,19044 -296694,O=[N+]([O-])c1ccc(COc2ccc(CN3CCCC3)cc2)cc1,0,0.26570573,11281 -296701,O=[N+]([O-])c1cccc(COc2cccc(CN3CCOCC3)c2)c1,0,0.33114767,7913 -296754,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1,0,0.12001275,21759 -296784,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1,0,0.12500215,21466 -296786,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl,0,0.5390552,2446 -296788,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=S,1,0.24724641,12454 -296791,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](CC(C)C)N(CCc2ccccc2)C1=S,0,0.15848237,19122 -296797,CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C1=S,0,0.24611352,12544 -296838,O=C(O)c1ccccc1C=NNc1ccccn1,0,0.4007513,5414 -296841,O=[N+]([O-])c1ccc(Cl)cc1C=NNc1ccccn1,0,0.6872964,872 -296843,CCC(=NN=C(CC)c1ccccc1O)c1ccccc1O,0,0.528471,2613 -296854,COc1ccc(B(O)O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.20288868,15687 -296888,C#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#C)c3)C(=O)C42)c1,0,0.35544243,6905 -296902,C=C(CN(C)C)C(=O)c1ccc2c(c1)OCO2,1,0.39849445,5501 -296906,CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,1,0.7847093,346 -296908,O=C(NNC(=O)c1ccccc1O)c1ccccc1O,1,0.4402271,4348 -296912,O=CN/C=C/c1cccc(O)c1,0,0.54476964,2367 -296920,COc1ccc2c(c1)CCCC(Br)C2=O,1,0.3718077,6336 -296945,O=S(=O)(NN=Cc1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl,0,0.64876366,1179 -296969,O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccccc12,0,0.5820604,1899 -296975,Nc1nc(Cl)nc2c1ncn2C1OCC(O)C(O)C1O,0,0.4360027,4443 -296978,CN(C)c1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O,0,0.64375365,1231 -297001,NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,1,0.3296139,7981 -297010,O=C(O)CC1(CC(=O)Nc2nccs2)CCCCC1,0,0.16403903,18728 -297015,CC1([N+](=O)[O-])COP(=O)(NCc2cccnc2)OC1,0,0.3254925,8157 -297041,COc1cc(C=NO)nc(-c2ccccn2)c1,0,0.6808608,924 -297043,Oc1[nH]c2ccccc2c1N=Nc1ccccc1Cl,0,0.5873479,1831 -297094,Cc1nnc2c3ccccc3ccn12,0,0.25779685,11781 -297098,O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2)ccc1Cl,1,0.66249216,1058 -297102,COc1nc(N)nc2c1ncn2C1OC(CO)CC1O,0,0.47663465,3554 -297130,CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1,0.22324334,14177 -297143,O=[N+]([O-])/C(Cl)=C(/NCCO)C(Cl)=C(Cl)Cl,0,0.5145326,2863 -297148,CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,1,0.9036572,60 -297150,CCC1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1N1CCCC1)OCO3,1,0.69015557,847 -297153,Cc1cc2c(cc1C)C(=O)C(=O)N2,0,0.6592421,1087 -297155,CCOC(=O)c1[nH]c2c(OCC)nc(OCC)nc2c1Br,0,0.5896647,1801 -297165,N#CC1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1,0,0.35110268,7081 -297174,COc1ccc(C2(CO)OC(CO)C(O)C2O)cc1,0,0.20457505,15550 -297176,COc1nc(=O)n(C2CCCO2)cc1C,0,0.16196348,18874 -297181,O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1,0,0.19843975,16022 -297185,O=c1[nH]c(=O)c2cc3ccccc3nc2[nH]1,0,0.50333333,3071 -297186,Nc1ccn(C2CCCO2)c(=O)n1,0,0.1971447,16137 -297187,Cc1cn(C2CCCO2)c(=O)nc1N,0,0.18067253,17441 -297194,COc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(OC)c(O)c2)cc1O,0,0.74638945,510 -297227,COc1ccc(C(=O)Cn2c(C(C)=O)nc3ccccc32)cc1,0,0.4085995,5181 -297232,COc1cc(C2c3cc4c(cc3OC(Nc3ccc(C(=O)O)cc3)C2C)OCO4)cc(OC)c1OC,1,0.7413542,537 -297233,COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)ccc1O,1,0.9128727,52 -297245,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,0.23412879,13359 -297255,O=C(NN=Cc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1,0,0.6829661,904 -297280,CC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1,0,0.2793014,10462 -297328,CCC1c2ccccc2C(=O)C1C(N)=O,0,0.30013466,9326 -297390,CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2,0,0.51305515,2891 -297392,Clc1nnc2c3ccccc3ccn12,0,0.37700263,6170 -297407,O=C(NCc1ccccc1)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.23212288,13512 -297427,O=C(c1ccccc1)c1ccc(N2CCOCC2)cc1,0,0.29631385,9505 -297460,O=C1CC(=O)N(c2ccccc2)C(=O)N1,0,0.26272777,11466 -297462,CC(Cc1ccccc1)N1CCCC1=O,0,0.2145669,14796 -297557,COc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1OC,0,0.38512832,5903 -297606,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,0,0.26770186,11166 -297638,O=C(O)c1cc2ccccc2[nH]1,0,0.1668627,18513 -297644,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C,0,0.2821462,10308 -297691,O=C(NCO)c1cccnc1,0,0.2201269,14398 -297706,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0,0.1917852,16555 -297765,O=C(O)C1(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1,0,0.1999652,15908 -297771,N#CC12C(=O)NC(=O)C1(C#N)C21CCCC1,0,0.22634079,13939 -297775,N#CC(=Cc1ccncc1)c1ccccc1,0,0.5410418,2414 -297858,COc1ccc(OC)c(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.28056696,10381 -297869,Brc1ccc(Br)c2cnccc12,0,0.38787743,5823 -297881,CC(=O)C1(C)C(=O)N(c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.35370585,6988 -297882,CC(=O)C1(C)C(=O)N(c2ccc(C)cc2)C(=O)N1c1ccc(C)cc1,0,0.324467,8208 -297900,O=C(Nc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.57398957,1997 -297911,CC(=NO)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.63674074,1303 -297912,O=C(Nc1c(Br)cc2c(c1Br)Cc1ccccc1-2)C(F)(F)F,0,0.5380408,2461 -297930,CC1CC=CCC12C(=O)NC(=S)NC2=O,0,0.19096236,16619 -297932,CCOC(=O)CC1(C)NC(C(=O)O)C(C)(C)S1,0,0.2543164,11999 -297937,COc1cccc(CNCc2cccc(OC)c2O)c1O,0,0.5784179,1945 -297955,O=c1c2ccccc2nnn1-c1ccccc1,0,0.30811837,8922 -297964,CC(=O)NC1CCC(=O)C=C1c1ccccc1,0,0.24820465,12387 -297978,COc1cc(OCc2ccccc2)c2c(CCC(=O)O)cc(=O)oc2c1,0,0.21258454,14958 -298008,O=[N+]([O-])c1cccc(C=NN=Cc2ccccc2O)c1,0,0.67500675,963 -298010,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(Cl)c1O,0,0.58626485,1851 -298042,CC1C=CCCC12C(=O)NC(=O)NC2=O,0,0.16791694,18432 -298043,CC(CNC1CCCCC1)OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19072822,16640 -298055,COc1ccccc1C=NN=C1c2ccccc2-c2ccccc21,0,0.755427,469 -298067,C=CCC1(CC)C(=O)NC(=S)NC1=O,0,0.23094048,13595 -298082,CC=C(CC)C1(CC)C(=O)NC(=S)NC1=O,0,0.26882237,11106 -298127,COc1ccccc1C=NN1C(=O)CSC1=S,0,0.33723244,7670 -298155,S=C1SCCN1Cc1ccccc1,0,0.35273173,7021 -298179,O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc12,0,0.6032608,1642 -298180,Nc1cc2[nH]c(=O)c3ccccc3c2cc1[N+](=O)[O-],0,0.5531566,2231 -298249,COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br,0,0.3083574,8910 -298277,CCCCNCCS(=O)(=O)NCc1ccc(OC)cc1,0,0.20199084,15754 -298298,O=C(Cn1cc(COc2ccccc2C(F)(F)F)nn1)c1ccc(O)cc1,0,0.29462287,9597 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/metrics.json deleted file mode 100644 index 7077c221ffac530e429bd6630ad31d2822731358..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:dc4fd0e4cd15a0a43887e68694357e19f02d54f5f34ee4302e1e684ab9efb432 -size 1559 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/predictions.csv deleted file mode 100644 index 7587735625db1f75befd1dcb18cd74b8778800fa..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_3/predictions.csv +++ /dev/null @@ -1,23842 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -7,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,0,0.21132678,15077 -10,O=C(O)CCCCCCCC(=O)O,0,0.19931951,16030 -18,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,0,0.21805708,14593 -21,NC12CC3CC(CC(C3)C1)C2,0,0.3294953,7969 -32,Nc1c2c(nc3ccccc13)CCCC2,0,0.5332464,2518 -33,Nc1c2c(nc3ccccc13)CCCC2,0,0.5332464,2519 -36,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0,0.20838529,15347 -38,COC(=O)C1=CCCN(C)C1,0,0.22785373,13890 -42,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.31030327,8868 -49,O=c1[nH]cnc2[nH]ncc12,0,0.30785814,8986 -53,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.8032554,241 -57,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.35256866,7029 -65,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0,0.3122278,8774 -68,NCC(CC(=O)O)c1ccc(Cl)cc1,0,0.12369986,21392 -70,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0,0.1747575,17840 -73,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0,0.1747575,17841 -74,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.22840007,13852 -92,O=P1(N(CCCl)CCCl)NCCCO1,0,0.7265872,568 -95,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0,0.6037437,1578 -98,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.23900813,13082 -114,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,0,0.18948229,16744 -116,Clc1cccc(N2CCNCC2)c1,0,0.31068623,8847 -119,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0,0.45627883,3970 -128,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.26205927,11588 -130,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.39292422,5628 -137,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.51720405,2782 -146,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.3628512,6642 -151,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.58769107,1748 -154,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.58769107,1749 -158,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0,0.3451339,7316 -161,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0,0.4973153,3127 -166,CC(C)c1cccc(C(C)C)c1O,0,0.36757937,6477 -195,O=c1[nH]cc(F)c(=O)[nH]1,0,0.19261174,16517 -197,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.1291808,21065 -204,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,0,0.21546035,14780 -213,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0,0.16253865,18772 -215,NCC1(CC(=O)O)CCCCC1,0,0.22187102,14315 -228,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.2961308,9620 -232,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0,0.12112402,21534 -260,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.29101416,9878 -269,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.35755983,6836 -280,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0,0.19051675,16677 -290,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0.37135568,6345 -316,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.13933839,20379 -339,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.2147768,14833 -342,CC(C)NCC(O)COc1cccc2[nH]ccc12,0,0.18746644,16884 -354,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.3460551,7279 -355,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.2868832,10106 -358,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.2868832,10107 -359,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.2868832,10108 -365,CCC1(c2ccccc2)C(=O)NCNC1=O,0,0.27755177,10641 -369,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.291085,9869 -375,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.24242166,12863 -379,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.26450473,11417 -397,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0,0.10115181,22574 -406,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.19174287,16589 -408,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0,0.22706805,13942 -414,NC1CCN(c2cccc(Cl)n2)CC1,0,0.24861129,12446 -416,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0,0.22897138,13815 -430,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,0,0.14668268,19923 -445,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0.22387287,14175 -452,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0,0.7097663,684 -456,O=C(O)CCCCC1CCSS1,0,0.17172645,18090 -500,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.3632135,6631 -505,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0,0.13866456,20435 -528,Nc1ccc(S(N)(=O)=O)cc1,0,0.31442818,8653 -529,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.25274575,12176 -561,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0,0.28124878,10422 -569,COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.502231,3044 -576,c1ccc2[nH]c(-c3cscn3)nc2c1,0,0.47203958,3604 -580,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0,0.6947196,780 -586,Cc1ncc([N+](=O)[O-])n1CCO,0,0.27008945,11078 -590,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.16750069,18408 -611,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0,0.2917132,9839 -620,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0,0.2865655,10131 -628,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.5230519,2690 -646,Clc1ccccc1CN1CCc2sccc2C1,0,0.33518523,7725 -650,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0,0.5423835,2363 -659,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0,0.23159763,13631 -667,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0,0.2681634,11207 -672,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0,0.5226579,2699 -676,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0,0.1876068,16874 -685,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0,0.2984706,9490 -698,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0,0.3513948,7080 -711,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,0,0.38853437,5747 -735,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.64052546,1204 -748,OCC(O)CN1CCN(c2ccccc2)CC1,0,0.26209033,11585 -751,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0,0.510222,2915 -756,O=C(O)CCNC(=O)c1ccccc1,0,0.14864582,19794 -764,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0,0.38590255,5850 -787,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.27237982,10947 -789,CN(C)CCOc1ccccc1Cc1ccccc1,0,0.28687558,10109 -809,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0,0.28971928,9950 -810,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0,0.28971928,9951 -814,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],0,0.11459216,21912 -815,CCN(CC)C(C)C(=O)c1ccccc1,0,0.19691005,16200 -832,CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32,1,0.4308206,4546 -835,NCCCCCC(=O)O,0,0.21734627,14646 -838,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0,0.28757998,10068 -840,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0,0.10209522,22533 -862,CC[N+](C)(C)c1cccc(O)c1,0,0.24843611,12460 -886,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0.45210677,4056 -891,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.18999693,16713 -897,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0,0.25507233,12044 -928,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0,0.29002887,9933 -946,NC(N)=NS(=O)(=O)c1ccc(N)cc1,0,0.25523847,12031 -950,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.26225725,11573 -976,N[C@@H]1CONC1=O,0,0.23965277,13042 -983,CC[C@]1(C)CC(=O)NC1=O,0,0.26569864,11345 -987,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0,0.33487895,7743 -991,O=C1c2ccccc2C(=O)C1c1ccccc1,0,0.605681,1565 -1010,COc1ccccc1OC[C@H](O)CO,0,0.2527475,12175 -1011,CNC[C@H](O)c1ccc(O)cc1,0,0.25925943,11764 -1015,NC(=O)N[C@H]1NC(=O)NC1=O,0,0.22813198,13874 -1019,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0,0.42046884,4831 -1025,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0,0.34468323,7337 -1030,CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O,0,0.39783525,5472 -1042,COc1ccc(C(=O)c2ccccc2O)c(O)c1,0,0.59906757,1627 -1076,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O,0,0.44311845,4261 -1093,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0,0.39787945,5469 -1100,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0,0.5339725,2503 -1107,C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.14967288,19715 -1139,CN(C)C(=N)N=C(N)N,0,0.30962864,8900 -1149,CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H]2CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,0,0.10877798,22240 -1150,CCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1,0,0.15207717,19536 -1169,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0,0.55886537,2118 -1171,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0,0.55886537,2119 -1188,CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CCl)O1,0,0.7407801,502 -1192,C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0,0.2330156,13537 -1231,COc1ccc(CN2CCNCC2)c(OC)c1OC,0,0.23716329,13238 -1250,CN(N=O)C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O,0,0.3144237,8654 -1285,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0,0.11049599,22139 -1293,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0,0.43831906,4381 -1320,CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3,0,0.19518848,16318 -1321,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0,0.27829486,10591 -1326,COc1ccc2cc(CCC(C)=O)ccc2c1,0,0.3172894,8509 -1329,CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.33397305,7777 -1330,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0,0.06458554,23625 -1344,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0,0.3016875,9301 -1347,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0,0.14957137,19722 -1363,CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,0,0.1805102,17411 -1367,CC(C)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0,0.42823684,4606 -1380,C[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0,0.19620632,16244 -1396,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.34787744,7200 -1424,Cc1cccc(C)c1NC(=O)[C@H](C)N,0,0.2354852,13363 -1440,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0,0.47166398,3619 -1446,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0,0.70135486,735 -1450,CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,0,0.36967424,6404 -1457,O=C(NCCO[N+](=O)[O-])c1cccnc1,0,0.1965531,16226 -1462,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,0.43315202,4499 -1480,Oc1cccc2cc3cccc(O)c3c(O)c12,0,0.7347142,537 -1492,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.26623163,11311 -1500,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0,0.3955986,5523 -1511,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,0,0.61934465,1409 -1512,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,0,0.61934465,1410 -1520,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0,0.38513315,5875 -1524,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,0,0.54127914,2384 -1537,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,0,0.2753429,10764 -1565,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1,0.89837223,60 -1569,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,0,0.30298194,9231 -1580,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,0,0.513008,2864 -1592,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,0,0.605588,1567 -1617,CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOc1ccccc1,0,0.3110787,8831 -1628,CCOC(=O)CNC(=O)c1cccs1,0,0.2083198,15352 -1634,COc1ccc(N=c2ssnc2Cl)cc1,0,0.35666192,6863 -1662,Cc1ccccc1N1C(=O)C2C3C=CC(C2C1=O)N(C)C3=O,0,0.44638348,4177 -1663,CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3)C1=O)C2(C)C,0,0.21067588,15144 -1690,CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1,0,0.1931263,16467 -1711,CCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCC)cc2)cc1,0,0.22626929,13999 -1739,Nc1nc(N)c2sc3nc(C(F)(F)F)cc(C(F)(F)F)c3c2n1,0,0.74681693,470 -1766,CCOC(=O)c1sc(N(C)C)nc1-c1ccccc1,0,0.36281067,6643 -1792,COc1ccc(N=NC2=C(O)CC(C)(C)CC2=O)c(OC)c1,0,0.27945575,10521 -1814,CC(C)CC(=O)NCCCN1CCN(CCCNC(=O)CC(C)C)CC1,0,0.16489002,18610 -1821,COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F,0,0.39795712,5462 -1835,N#Cc1cc(Oc2ccc(Cl)cc2)c(N2CCOCC2)cc1C#N,0,0.35698506,6852 -1838,CCCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.14478678,20033 -1857,COc1ccccc1N1C(=O)c2ccccc2NC1C(OC)OC,0,0.60364485,1583 -1864,CCOCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.20801207,15364 -1869,COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1OC,0,0.4928393,3212 -1882,O=C(NC1CCCCC1)c1cccc(COCC(F)(F)F)c1,0,0.23130023,13648 -1888,O=C(c1ccc(COc2ccc(F)cc2)o1)n1cc(Br)cn1,0,0.24204908,12879 -1892,COc1cccc(C(=O)Nc2ccc(F)cc2F)c1,0,0.28244737,10355 -1895,CC1=C(C(=O)OCC(C)C)[C@]23C(=O)c4ccccc4[C@@]2(O1)OC(N)=C3C#N,0,0.4935225,3199 -1903,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F,0,0.20698193,15446 -1910,Cc1cccc(NC(=O)C2CCCC2)c1,0,0.18773931,16863 -1924,Cc1cc(C(=O)N(C)C)sc1-c1ccccc1,0,0.32450506,8180 -1934,COc1ccccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2,0,0.46921065,3679 -1942,Fc1ccc(CSc2nncn2NCc2ccccc2)cc1,0,0.11826382,21683 -1949,Cc1cnc2cc(Cl)c(Cl)cc2n1,0,0.27717146,10657 -1964,CCn1cc(/C=C2/CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)c(C)n1,0,0.3036773,9189 -1980,CCCCNCc1cc(OC)c(OCC(N)=O)cc1Br,0,0.19696149,16195 -1990,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1,0,0.34943342,7139 -1992,CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)CC1=O,0,0.54265267,2357 -1995,CCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc2c1=O,0,0.21620597,14730 -2000,CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.11464445,21907 -2004,CC(C)CNc1oc(-c2ccco2)nc1C#N,0,0.30061543,9358 -2026,Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1,0,0.25198185,12235 -2035,COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1,0,0.35173407,7064 -2055,COc1ccc(C(=S)N2CCCC2)cc1,0,0.30369875,9188 -2058,CC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.1430734,20133 -2062,CCO/C=C1\C(=O)N(CC)c2ccccc21,0,0.45478365,4004 -2091,Cc1ccc(OC(=S)Nc2ccccc2)c(C)c1,0,0.44145504,4306 -2095,Clc1ccccc1CSc1ncn(-c2ccccc2)n1,0,0.3614105,6699 -2096,Cc1ccc(OCCSc2nnc(-c3cccs3)n2C)cc1,0,0.33735102,7635 -2114,Cc1nonc1OCC(C)(COc1nonc1C)NC(=O)c1ccccc1,0,0.3807515,6019 -2117,COc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1,0,0.15688285,19174 -2120,Cc1ccccc1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C,0,0.61494124,1461 -2121,Cc1cccc(N2C(=O)CCC2=O)c1,0,0.10649578,22346 -2125,CCOC(=O)c1nnn(-c2ccccc2)c1C,0,0.18758118,16878 -2127,COc1ccccc1-c1cc2ccccc2[nH]1,0,0.56368834,2052 -2135,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0,0.53006715,2570 -2139,COc1ccc(CCN)cc1OC,0,0.26449013,11419 -2152,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,0,0.17110679,18141 -2153,CCCCOC(=O)/C=C\C(=O)OCCCC,0,0.41302252,5030 -2155,COc1ccc2[nH]cc(CC(=O)O)c2c1,0,0.23843287,13135 -2170,CCOC(=O)c1c(N)sc(N)c1C(=O)OCC,0,0.29996932,9394 -2182,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1,0,0.52582294,2639 -2195,Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O,0,0.17914562,17507 -2196,Cc1ccc(S(=O)(=O)NC2CCCCC2)c2nsnc12,0,0.25576758,11993 -2200,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.23349607,13496 -2202,CCOc1ccc(NC(=O)c2c(OC)cccc2OC)cc1,0,0.2964593,9602 -2204,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccsc1,1,0.36520758,6564 -2279,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nnc(C)s3)n2CC)cc1,0,0.22083071,14389 -2293,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.24598515,12619 -2323,COc1ccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.33709013,7652 -2339,CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccco1,0,0.4797825,3466 -2357,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15923317,19009 -2372,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1,0,0.18630107,16974 -2408,Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.48543197,3358 -2420,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.12162008,21511 -2425,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1,0,0.1926335,16514 -2460,COC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.38129413,6001 -2461,Cc1oc2c(c1C(=O)Nc1ccc(C(=O)O)cc1)CCCC2,0,0.20537223,15567 -2476,CCN(CC)S(=O)(=O)c1ccc(Cl)c(OC)c1,0,0.31027648,8871 -2479,O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccccc2)C1c1ccccc1,0,0.11912883,21638 -2480,CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1,0,0.20417936,15655 -2484,CCc1nc2ccccc2c(C(=O)O)c1C,0,0.24703915,12547 -2491,CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O,0,0.21153282,15054 -2513,N#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O,0,0.5298574,2573 -2520,Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1,0,0.45547605,3988 -2525,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC,0,0.6298679,1296 -2539,CC1(C)CC(CC(=O)O)C(=O)O1,0,0.1457004,19993 -2555,CCn1c(SC(C)C(=O)O)nnc1-c1cccnc1,0,0.1350047,20664 -2581,CCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.16553123,18566 -2583,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2,0,0.5546862,2185 -2593,CCc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O,0,0.48204428,3422 -2597,CCOC(=O)N1CCN(CCC(=O)Nc2ccccc2OC)CC1,0,0.13146727,20917 -2601,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.26059446,11672 -2615,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.07315292,23471 -2625,COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1,0,0.17998283,17444 -2633,COc1ccc(NC(=O)C2CCCCN2N)cc1OC,0,0.18194818,17296 -2635,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1,0,0.30532888,9106 -2664,O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccccc1,0,0.35586676,6893 -2682,CCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)c1ccn[nH]1)c1ccccc1,0,0.24802998,12478 -2690,C=CCn1c2ccccc2n2nc(C)c(=O)nc12,0,0.23244426,13579 -2691,Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CCOCC2)c1,0,0.12974535,21026 -2707,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1,0,0.19492733,16332 -2708,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.14176731,20231 -2709,CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1,0,0.65737504,1060 -2712,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccncc1,0,0.24362944,12767 -2727,COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SCC(=O)N32)cc1,0,0.34556177,7297 -2730,CCCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11590473,21836 -2731,COC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1,0,0.15328595,19458 -2747,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1,0,0.21403956,14892 -2749,Cc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C,0,0.39157566,5673 -2767,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1C,0,0.2968402,9578 -2771,Cc1nc2ccccc2n1CCCOc1ccccc1,0,0.4109921,5076 -2806,CCOC(=O)CSc1nsc(SCC(=O)OCC)c1C#N,0,0.29451498,9697 -2810,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)cc1,0,0.27285022,10917 -2812,CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C(C)C,0,0.22573413,14036 -2825,CCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccccc1)=N2,0,0.7108366,677 -2844,CCOc1nc(NCc2ccco2)nc(Nc2ccccc2F)n1,0,0.4089491,5119 -2853,CCCn1cnc2c(=O)oc3ccccc3c21,0,0.30280146,9241 -2894,O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1,0,0.6474718,1147 -2931,CCOc1ccc(C(=O)N2CCSC2=S)cc1,0,0.31462964,8643 -2940,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.101414695,22563 -2952,CCOC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.11971421,21605 -2955,O=C(Nc1ccccc1)N1CCc2ccccc2C1,0,0.27757314,10637 -2996,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2CC)cc1,0,0.13093111,20947 -3017,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.33983096,7537 -3035,CC(=O)Oc1ccc(C(=O)Nn2cnnc2)cc1,0,0.24739768,12518 -3041,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2cccc(C)c2C)no1,0,0.11858942,21663 -3046,COCC(C)NC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.26518458,11375 -3053,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(OC(C)=O)CC2,0,0.55227536,2224 -3056,COc1ccc(-c2nnn(CCc3nn[nH]n3)n2)cc1,0,0.10473145,22426 -3061,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.26231453,11569 -3074,CCN(CC)c1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1,0,0.2299059,13746 -3094,CCCN(CCC)C(=O)c1c(NC(=O)CC)sc2c1CCCCC2,0,0.15387273,19401 -3119,Cc1sc2nc(SCC(N)=O)n(C)c(=O)c2c1C,0,0.1503329,19657 -3161,CC1CC(C)CN(C(=O)Cn2c(-c3nonc3N)nc3ccccc32)C1,0,0.2625726,11551 -3163,CCN(CC)C(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.19153552,16604 -3189,O=C1CC(c2c[nH]c3ccccc23)C(=O)N1c1ccccc1,0,0.4644758,3772 -3197,CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C,0,0.18458652,17105 -3230,CCC(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.09928058,22654 -3231,CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C,0,0.15157308,19563 -3244,CCOc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.29880518,9470 -3264,CC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.13658483,20558 -3269,CCOC(=O)COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,0,0.29396504,9726 -3271,CCn1nnnc1SCC(=O)c1ccc(C)cc1,0,0.16003898,18951 -3282,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.18801631,16848 -3285,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14623487,19953 -3339,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.16182603,18827 -3357,O=C(NCCCn1ccnc1)C(=O)NCc1ccccc1,0,0.27034312,11066 -3358,COc1ccccc1NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,0,0.34447944,7346 -3412,CCC(C)(C)n1nnnc1CN1CCN(c2nc3ccc(C)cc3cc2C#N)CC1,0,0.33395088,7778 -3415,COc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.24741177,12516 -3418,CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.057516962,23714 -3424,O=C(CCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.0800755,23305 -3456,COC(=O)c1cccc(-n2[nH]nnc2=S)c1,0,0.13773528,20482 -3494,O=C(CSc1ccc(-c2ccccc2)nn1)NCc1ccco1,0,0.13835469,20453 -3498,Cc1cc(C)c(NC(=O)C2CCN(c3cnccn3)CC2)c(C)c1,0,0.3777712,6118 -3507,Cc1cccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)c1,0,0.16361567,18699 -3515,Cc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.11171474,22080 -3529,NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.14548147,20001 -3532,CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,0,0.44841188,4140 -3548,CCOc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1,0,0.44027555,4331 -3569,CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1,0,0.32037696,8353 -3570,Cc1ccnc(N2CCCC(C(=O)NCc3cccs3)C2)n1,0,0.2132529,14943 -3574,Cn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2,0,0.2411575,12934 -3582,CCCCn1nnnc1SCC(=O)NCc1ccccc1,0,0.10258722,22513 -3592,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,0,0.23480122,13413 -3606,Cc1ccc(Nc2nc(N)nc(CN3CCc4ccccc4C3)n2)cc1,0,0.5337786,2506 -3673,Cc1ccc(C)c(C(=O)CSc2nnnn2C(C)C)c1,0,0.24274927,12832 -3697,COc1ccc(-c2cc3nc(C)cc(N)n3n2)cc1,0,0.53080577,2560 -3711,Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.12919357,21061 -3731,CCOC(=O)c1cnc2cc(C)nn2c1-c1ccccc1,0,0.3126974,8747 -3745,COc1cccc(N2CCN(C(c3ccccn3)c3nnnn3C(C)(C)C)CC2)c1,0,0.3424559,7417 -3754,CC1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.13450527,20697 -3766,CC(CC(=O)Nc1nncs1)c1ccccc1,0,0.2193074,14507 -3792,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(F)cc1,0,0.4449711,4209 -3799,CN(C)C(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.13810615,20464 -3814,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1OC,0,0.13272135,20830 -3817,Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.31941867,8412 -3820,CCCC(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.40189177,5332 -3822,Cc1ccccc1NC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.09514508,22829 -3834,CC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C,0,0.20589015,15530 -3836,COc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.13277276,20824 -3852,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccc1,0,0.45338523,4028 -3857,COc1ccc(Nc2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)cc1OC,0,0.18862629,16802 -3859,Cc1ccccc1-c1nc2ccccc2[nH]1,0,0.60650164,1552 -3884,CC(=O)c1sc(NC(=O)C(C)(C)C)nc1C,0,0.2553476,12025 -3895,Cc1cc(C(=O)NCCCC(=O)O)c(C)o1,0,0.13300306,20805 -3899,COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC,0,0.24528506,12665 -3902,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.20821129,15356 -3912,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1,0,0.3034062,9204 -3916,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15847044,19053 -3919,Cc1ccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)cc1,0,0.24287511,12822 -3922,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,0,0.17477913,17838 -3924,CCC(C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13956822,20364 -3930,NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.31371737,8697 -3965,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(C)c2)n1,0,0.37456152,6222 -3976,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2)cc1,0,0.30001026,9391 -3985,CCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.11852369,21669 -3992,COc1ccc(OC)c(C2SCCN2S(C)(=O)=O)c1,0,0.22982243,13754 -3998,O=C(O)CC(NC(=S)NCc1ccccc1)C(=O)O,0,0.14654738,19934 -4001,Oc1ccccc1C1N=C(c2ccccc2)NC(c2ccccc2)=N1,0,0.6273373,1326 -4046,CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1OC,0,0.13535556,20632 -4051,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.29695287,9574 -4066,CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23052573,13703 -4073,COc1ccc(Nc2ncccc2C(=O)O)cc1,0,0.20243828,15793 -4079,CC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)O,0,0.1915688,16602 -4095,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.17768356,17609 -4110,O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.18030329,17424 -4125,COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1,0,0.36956403,6409 -4145,CC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.1994482,16020 -4166,O=C(O)CSc1ncnc2sc3c(c12)CCC3,0,0.20787303,15383 -4167,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,0,0.29297483,9782 -4174,CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18943755,16747 -4181,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)cc1,0,0.30944073,8914 -4201,Cc1nc2cc(-c3cccs3)[nH]n2c(=O)c1C,0,0.3873868,5795 -4203,CCOCCCNC(=O)c1c[nH]c2ccc(C)cc2c1=O,0,0.3182521,8464 -4222,COc1cccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.12852934,21103 -4277,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.18111525,17368 -4292,Cc1ccc2[nH]cc(C(=O)NCc3cccs3)c(=O)c2c1,0,0.22445911,14123 -4327,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1,0,0.25035706,12322 -4371,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15357117,19436 -4377,CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.14953946,19723 -4392,Cc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.3515833,7074 -4394,Cc1nc2c(C#N)c[nH]n2c(=O)c1Cc1ccccc1,0,0.35859817,6798 -4398,COCCNC(=O)c1nc2c(nnn2Cc2cc(C)ccc2C)c(=O)[nH]1,0,0.13079038,20962 -4407,COc1ccc(CSc2nnc(CNS(C)(=O)=O)o2)cc1,0,0.1589114,19031 -4415,Cc1nnnn1-c1cccc(C(=O)O)c1,0,0.09844564,22694 -4429,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.24430709,12726 -4431,COc1cc(S(=O)(=O)n2nc(C)cc2C)c(OC)cc1Cl,0,0.38358724,5917 -4436,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.21148601,15060 -4442,Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.68733954,827 -4444,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,0,0.11957527,21617 -4456,Cc1cccc(NCc2cc(Cl)ccc2O)n1,0,0.45405686,4015 -4461,O=C(O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.037883032,23827 -4464,CCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.51571316,2815 -4477,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)cc1,0,0.17371592,17916 -4486,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.13650484,20566 -4488,CC(=O)Nc1c(O)nc(SCC(=O)Nc2cccc(C)c2)[nH]c1=O,0,0.09347969,22902 -4494,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(C)[nH][nH]c1=O,0,0.5621007,2072 -4500,COCc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.31330317,8714 -4501,COc1ccc(-c2nc3nc(C)cc(=O)n3[nH]2)cc1,0,0.33939004,7555 -4505,CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(O)c(OC)c1,0,0.25240573,12204 -4526,O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(c2cccnc2)CC1,0,0.22135437,14355 -4540,CCN(CC)C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.21143879,15063 -4545,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.35614368,6877 -4568,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1cccnc1,0,0.13910545,20404 -4569,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.09967082,22638 -4578,Cc1cc(C)c(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.13385868,20740 -4579,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.22993514,13743 -4595,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.34508717,7322 -4607,Cc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1,0,0.090959504,22984 -4608,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1,0,0.08745068,23095 -4610,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC,0,0.3333304,7811 -4643,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.15490644,19332 -4649,O=C(O)c1cc(-c2ccccc2)on1,0,0.1882595,16827 -4656,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.24394952,12747 -4661,Cc1ccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c(C)c1,0,0.4479176,4148 -4675,Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21,0,0.4739965,3561 -4677,CCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18506014,17068 -4679,CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.19489734,16336 -4684,Cc1nn(C(C)CC(=O)O)c(C)c1Br,0,0.10199662,22535 -4695,COc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.3593286,6773 -4711,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1,0,0.11588465,21837 -4713,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21,1,0.8576758,120 -4734,CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1,0,0.30970904,8894 -4754,O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3cccc1c23,0,0.41278782,5034 -4787,CCC1CCc2[nH]nc(C(=O)O)c2C1,0,0.09935159,22652 -4790,CN(C)CCCN1CC(C(=O)O)CC1=O,0,0.13413052,20723 -4799,Cc1ccnn1CCSCC(=O)O,0,0.095325425,22823 -4805,COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC,0,0.3374112,7634 -4806,Cc1cc2c3c(c1C)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.54369944,2338 -4811,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.3498849,7126 -4815,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,0,0.16774975,18381 -4824,Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCCCC3)c(=O)[nH]c2cc1C,0,0.43760496,4399 -4827,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.24223372,12870 -4829,CC(=O)c1cnc2c(C(=O)O)cnn2c1C,0,0.14784749,19845 -4843,O=P(NS(=O)(=O)c1ccc(Cl)cc1)(Oc1ccccc1)Oc1ccccc1,0,0.42143342,4804 -4872,COc1ccc2[nH]c(C)cc(=O)c2c1,0,0.47221157,3598 -4888,Cc1[nH]c2ccccc2c1SCC(=O)O,0,0.14886533,19775 -4896,COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.06906113,23546 -4932,O=C1CCCc2oc3ccc(O)cc3c21,0,0.34167758,7453 -4933,CCOC(=O)Nc1cccc(C(=O)O)c1,0,0.08653579,23126 -4935,O=C(Cc1ccc(Br)cc1)NC1CCCCC1,0,0.25077626,12292 -4937,Cc1ccc(SCC(=O)NCc2cccnc2)cc1,0,0.18325482,17211 -4952,N#CCCN(Cc1cccnc1)C(=O)Nc1ccccc1,0,0.14789376,19842 -4970,O=S(=O)(CCc1nc2ccccc2s1)c1ccc(Cl)cc1,0,0.50627106,2974 -4976,O=C1c2ccccc2-c2nc3ccccc3nc21,0,0.6159514,1450 -4980,CCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N,0,0.33879754,7586 -4984,Cc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C,0,0.5904997,1713 -4989,Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2)c1,0,0.33220392,7861 -4997,CCCOC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.24299584,12811 -5006,CC(C)Cc1nnc(NS(C)(=O)=O)s1,0,0.17662427,17705 -5014,Cc1cc(COc2ccccc2O)on1,0,0.2707543,11040 -5023,COc1ccc(-c2ncccc2O)cc1,0,0.34616148,7273 -5035,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)ccc1O,0,0.15640086,19207 -5036,CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1,0,0.44919294,4119 -5041,CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.35609493,6879 -5047,COc1cccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)c1,0,0.25535324,12024 -5071,Cc1cc2nnc(SCC(=O)OC(C)C)n2c2ccccc12,0,0.21481334,14825 -5097,O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1,0,0.24563004,12643 -5139,Cc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.15465279,19350 -5153,Clc1ccc2oc(-c3cccnc3)nc2c1,0,0.34445468,7348 -5168,CC(C)c1nc2ccccn2c1NC1CCCCC1,0,0.32923785,7977 -5189,Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1,0,0.45127678,4074 -5190,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(Cl)c1,0,0.12726842,21198 -5199,Cc1cc(SCCOc2ccccc2)nc(N)n1,0,0.34876275,7166 -5216,Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)no1,0,0.5313741,2553 -5218,c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.7910016,286 -5235,Cc1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.2709071,11030 -5244,Cc1ccc(NC(=O)c2ccccc2)cc1,0,0.3064295,9045 -5254,O=C(Nc1ccc(Cl)cc1)Nc1nccs1,1,0.3559595,6887 -5257,C=CCn1c(N)c(C(=O)OCC)sc1=S,0,0.2741019,10837 -5274,CC1(C)CC(=O)c2cnc(N)nc2C1,0,0.15396991,19396 -5280,COc1ccccc1CNC(=O)CC(C)C,0,0.109508745,22191 -5281,CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.21067365,15145 -5305,CC(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.21759607,14626 -5315,CC(C)NC(=O)Cc1ccc(Br)cc1,0,0.24245659,12858 -5322,COc1ccc2nc(NC(C)=O)sc2c1,0,0.4477879,4151 -5374,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0,0.26000437,11714 -5375,Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1,0,0.37500364,6213 -5392,c1coc(C2Nc3ccccc3C3OCCC23)c1,0,0.46008408,3871 -5396,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC,0,0.111525886,22090 -5401,CCCn1c(N)nc2ccccc21,0,0.28259346,10346 -5404,CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.47852498,3490 -5407,COc1ccccc1OP(C)(=O)Nc1c(C)cccc1C,0,0.5218376,2712 -5412,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CC1CCCO1,0,0.103691444,22477 -5431,COc1cccc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.17682643,17688 -5438,CCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.40546435,5222 -5468,COC(=O)c1cccc(NC(=O)CCCOc2ccccc2)c1,0,0.19844803,16091 -5496,Cc1nc2ccccc2n1CC(O)COC1CCCCC1,0,0.17054854,18174 -5502,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1,0,0.10527948,22402 -5517,CC(C)CCn1c(CCCO)nc2ccccc21,0,0.18672082,16946 -5527,CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.13804694,20467 -5591,CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3,0,0.6222649,1367 -5623,COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1,0,0.49567315,3163 -5642,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1,0,0.6314835,1282 -5646,COc1ccc(Br)cc1CN1CCCCCCC1,0,0.20528924,15580 -5649,CCN(CC)c1ccc(C2NCC(c3ccc([N+](=O)[O-])cc3)O2)cc1,0,0.54669577,2307 -5686,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,0,0.466938,3726 -5693,COc1ccc(C2OCC3(CO2)SC(N)=NC3=O)cc1,0,0.28019112,10482 -5737,CC(=O)Nc1ccc2nc(N)sc2c1,0,0.3322366,7859 -5744,CCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1,0,0.26451588,11415 -5750,Cc1ccc(C(=O)Oc2ccccc2C(=O)N2CCOCC2)cc1,0,0.21282968,14972 -5804,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)n1,0,0.33067805,7916 -5808,CCC(CC)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.3645197,6585 -5815,COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(Br)cc3)C2)cc1,0,0.8902019,73 -5843,CCOc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.3917355,5669 -5846,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.47001058,3659 -5860,CCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)OCC,0,0.20637128,15486 -5861,COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccccc32)S1,0,0.41732675,4911 -5869,CCOc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.20534515,15572 -5875,CCCCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S,0,0.48560777,3351 -5880,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.13300301,20806 -5881,CC(C)=C1SC(N2CCN(c3cccc(C)c3)CC2)=NC1=O,0,0.35219762,7038 -5889,COc1ccc(CCNC(=O)C(=O)NCC2CCCO2)cc1OC,0,0.20977272,15230 -5915,COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1,0,0.1887216,16793 -5937,COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.35161456,7071 -5946,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1,0,0.15760905,19121 -5951,COc1ccccc1NC(=O)NCCCl,0,0.3142487,8665 -5956,Cc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0,0.21584907,14760 -5967,CCCCC(=O)OCC(=O)c1ccc(OCC)cc1,0,0.2122569,15005 -5983,Cc1cc(N/C=C/C(=O)c2ccc(Br)cc2)no1,0,0.6717691,949 -6010,O=Cc1ccc(OCc2ccccn2)cc1,0,0.3913491,5676 -6017,COc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C,0,0.77399147,354 -6048,Nc1nc(CSc2ncccn2)nc(Nc2ccccc2)n1,0,0.35660627,6867 -6052,Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1,0,0.16009027,18946 -6068,CCOc1ccc(C(=O)SC2=NCCS2)cc1,0,0.18132855,17356 -6080,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccccc1C(F)(F)F,0,0.4485972,4135 -6100,CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.07353907,23462 -6108,COc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O,0,0.39418638,5583 -6139,COC(=O)C(O)(CC(=O)Nc1cc(Cl)ccc1Cl)C(F)(F)F,0,0.26039815,11686 -6165,CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1,1,0.66407824,1002 -6185,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(N)=O,0,0.4273781,4631 -6196,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccco1,0,0.53575766,2475 -6215,COc1cccc(NC(=O)c2nn(C)cc2Br)c1,0,0.23857033,13121 -6216,COC(=O)c1sc(NC(=O)COc2ccc(OC)cc2)nc1C,0,0.17271027,18003 -6236,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.18448687,17110 -6271,CN(C)c1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1,0,0.51032186,2912 -6284,Cc1cccc(C)c1OCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N,0,0.50835365,2935 -6291,O=C(CSc1ccccc1)NCc1ccco1,0,0.21656735,14700 -6313,O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1,0,0.77883744,331 -6316,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N,0,0.29736987,9563 -6336,C=CCOn1c(C)c(C(C)=O)c2c3nonc3ccc21,0,0.37397307,6237 -6347,O=C(Nc1ncn[nH]1)C(F)(F)C(F)F,0,0.19645785,16234 -6352,CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C,0,0.6624411,1016 -6361,O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1cccc(C(F)(F)F)c1,0,0.15656579,19193 -6367,CCOC(=O)CSc1nc(C)cc(C)c1C#N,0,0.42748988,4628 -6374,Clc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.17633153,17723 -6379,CC1CCc2c(sc(N)c2C(=O)OC(C)C)C1,0,0.18881798,16787 -6399,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(OC)nc(N(C)C)n1,0,0.11011817,22160 -6400,CCOC(=O)CSc1nc(C)c2ccccc2n1,0,0.33024135,7935 -6403,COC(=O)c1ccc(Cc2ccccc2)o1,0,0.30206752,9273 -6405,Cc1ccc(CN2CCN(/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1,0,0.42456973,4703 -6446,Cc1ccc(C(=O)N/N=C2\SCC(=O)N2c2cc(C)ccc2C)cc1,0,0.47007105,3653 -6465,CC(C)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(C)C)c2)c1,0,0.26028413,11697 -6473,Cc1cc2nnc(SC(C)C)n2c2ccccc12,0,0.354583,6952 -6489,COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1,0,0.39600956,5516 -6497,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,0,0.2097045,15237 -6502,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,0,0.21678221,14680 -6506,COc1ccccc1NC(=O)c1cc2ccccc2o1,0,0.42976883,4561 -6515,CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.38016236,6037 -6540,O=c1c2c3c(sc2nc2n1CCCC2)CCCC3,0,0.34802857,7195 -6547,CCOC(=O)Cc1csc(NC(=O)c2ccc(NC(C)=O)cc2)n1,0,0.2435873,12768 -6550,COc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1,0,0.36684546,6508 -6555,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.24336307,12779 -6560,CCOC(=O)Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.06117813,23676 -6597,CC(=O)Nc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.109261096,22208 -6631,O=C(NCc1cccs1)Nc1ccc(Cl)cc1,0,0.23137234,13644 -6637,COc1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC,0,0.6999037,745 -6639,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,0,0.19676654,16208 -6651,Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)cc1,0,0.49127162,3239 -6665,Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1,0,0.21670188,14685 -6680,CCOC(=O)c1ccccc1NC(=O)CSc1ccccc1,0,0.19431908,16378 -6687,CCC(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.20880845,15304 -6719,O=C(Cc1ccccc1)Nc1nc2ccccc2s1,0,0.4016058,5349 -6770,CC(C)Oc1ccc(Cn2c(-c3ccco3)n[nH]c2=S)cc1,0,0.25664213,11926 -6777,COCc1cc(C)nc(N2CCCCC2)c1C#N,0,0.24383527,12758 -6785,COc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1,0,0.33178458,7880 -6789,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CC3(C)OCCO3)c2C)c(C)c1,0,0.2003369,15940 -6821,COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.49480486,3179 -6882,Cc1cccc(Nc2nc(-c3cccs3)cs2)n1,0,0.5285641,2594 -6913,CCc1c(C)nc2ncnn2c1Nc1ccc(C)c(C)c1,0,0.44508412,4205 -6918,Cc1ccc(C)c2c3c([nH]c12)-c1nonc1CC3,0,0.7242045,587 -6924,N#Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.3194328,8411 -6929,COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1,0,0.47345737,3573 -6931,CCOc1nc(Nc2cc(Cl)ccc2OC)nc(OCC)n1,0,0.49857536,3109 -6935,COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.30169848,9300 -6940,Cc1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.07894757,23335 -6945,Cc1ccc(-c2noc(C3CCCCC3)n2)cc1,0,0.20101687,15876 -6955,Nc1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1,0,0.5511692,2242 -6999,COc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1,0,0.48387074,3385 -7004,COC(Cn1c(C)c(C(C)=O)c(C(C)=O)c1C)OC,0,0.20880485,15305 -7010,O=C(N1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.23884255,13101 -7015,CCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.13553415,20623 -7016,CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1,0,0.40825444,5137 -7028,Cc1cc2ncn(CCOc3ccccc3)c2cc1C,0,0.47260052,3592 -7036,CCC(CC)C(=O)NC1CCSC1=O,0,0.15595187,19235 -7040,COCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1,0,0.19393295,16408 -7050,CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,0,0.21717463,14652 -7052,CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cn1,0,0.17812276,17579 -7064,CC(C)C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.33784077,7618 -7073,Cc1ccccc1-c1nnc2c3ccccc3c(C)nn12,0,0.6456389,1166 -7113,CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1,0,0.49403176,3190 -7117,CCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.40301797,5295 -7133,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(Cl)c(Cl)c1,0,0.2394319,13059 -7142,COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)cc(C(=O)OC)c1,0,0.25291505,12160 -7143,Cc1nc2ccc(NC(=O)NCCO)cc2s1,0,0.22687964,13958 -7144,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,0,0.11216962,22046 -7148,CC(=O)Nc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1,0,0.27773458,10624 -7166,CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCOCC2)cc1,0,0.34782165,7204 -7201,COC(=O)c1cc(Cl)c(NC(=O)c2cc3ccccc3o2)cc1OC,0,0.57294023,1912 -7214,CC(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.2156388,14771 -7235,Cc1nc2ccccc2n1CC(O)COCC1CC=CCC1,0,0.18148386,17339 -7242,CC1CCCCN1Cc1c(C#N)c2ccccc2n1C,0,0.33632454,7683 -7253,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C,0,0.6649356,994 -7254,N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.56574655,2025 -7260,Cc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(C)s1,0,0.5581042,2136 -7261,Cc1ccccc1CNCc1cccnc1,0,0.25243825,12200 -7281,Cc1cc(C(=O)Nc2ccccc2)oc1C,0,0.35150906,7077 -7285,CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(C)c1ccccc12,0,0.44290966,4269 -7290,Cc1ccc(NC(=O)CCN2C(=O)CSC2=O)c(C)c1,0,0.110660575,22129 -7304,CC(C)(C)Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.20093626,15883 -7310,COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1,0,0.46009144,3870 -7331,CCOc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.3540607,6969 -7342,Cc1cccc(CC2S/C(=N/c3ccccn3)NC2=O)c1,0,0.43027604,4557 -7350,Cc1ccc(NC(=O)CCN2C(=O)CSC2=O)cc1,0,0.12589838,21272 -7361,COc1cc(C)nc(N2CCCC(C(=O)NCC(C)C)C2)n1,0,0.21876042,14551 -7368,CN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.12845719,21107 -7385,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C,0,0.40124652,5361 -7401,COc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.2172345,14649 -7446,CCN=C1SC(CC(=O)NC(C)C)C(=O)N1CC,0,0.10905327,22221 -7475,Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1,1,0.27687773,10676 -7477,COc1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.26761574,11241 -7482,CCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1,0,0.64337146,1181 -7486,CCCC1(C(=O)OCC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.16327728,18725 -7505,CCOc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.34733245,7217 -7508,Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.091863476,22947 -7544,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)no1,0,0.12893213,21085 -7559,CCCN1C(=O)CC(C(=O)OC)=C1C,0,0.09744939,22737 -7560,NC(=O)C1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1,0,0.09776132,22723 -7563,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCCC1,0,0.33184507,7874 -7583,COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1)OC,0,0.15107855,19599 -7584,Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1C,0,0.3147485,8635 -7607,N/C(=N\OC(=O)Cc1ccccc1)c1ccccn1,0,0.3149547,8620 -7613,C=CCOc1ccc(CNn2nnnc2N)cc1,0,0.2836703,10292 -7620,Nc1nc(CSCCO)nc(Nc2ccccc2)n1,0,0.2716655,10994 -7640,CCc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.25761238,11856 -7664,Cc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C,0,0.2963122,9608 -7666,Cc1cc(C)n2ncc(C(=O)NCCc3ccccc3)c2n1,0,0.37571895,6183 -7672,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1,0,0.4191726,4863 -7682,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,0,0.25281313,12171 -7683,CCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.30782196,8988 -7690,COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.39068717,5690 -7730,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1,0,0.6015707,1603 -7816,CC1CCC(NCc2ccco2)CC1,0,0.28029913,10473 -7825,CCC(C)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.17466073,17853 -7828,Nc1ccc(CN2CCCCCC2)cc1,0,0.27817127,10605 -7829,CCC(=O)Nc1ccc(N2CCC(C)CC2)cc1,0,0.23256668,13571 -7843,Cc1nc(SCC(O)CO)c([N+](=O)[O-])[nH]1,0,0.257176,11888 -7845,O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(Cl)cc1)c1ccccc1,0,0.20332073,15723 -7874,COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2NC1(C)C,0,0.6293438,1304 -7877,CCOC(=O)C1=C(C)C(c2ccccc2OC)NC(=O)N1,0,0.33285615,7828 -7923,CCN(CC)C(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2OC)CC1,0,0.09896223,22668 -7942,CCCn1nc(Oc2nc(NCC)nc(NC(C)C)n2)ccc1=O,0,0.10719249,22319 -7944,CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC,0,0.14967449,19714 -7947,O=C(NCc1ccccn1)c1cc(-c2ccccc2Cl)on1,0,0.32706067,8064 -7974,CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1,0,0.16169192,18837 -7976,CCCn1nc(CC(=O)OCC)c2ccccc2c1=O,0,0.23445468,13442 -8009,CC(C)n1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.12554435,21293 -8030,COC(=O)c1ccc(Cn2nc(C(F)(F)F)cc2C)cc1,0,0.28143072,10411 -8033,O=C(CSCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.086157165,23138 -8041,COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.41224772,5044 -8049,O=C(c1cc(-c2ccccc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.30255824,9251 -8059,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.19259119,16518 -8068,CCCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1,0,0.33411467,7770 -8073,O=C(Nc1cccn(Cc2ccccc2)c1=O)NC1CCCCC1,0,0.16396888,18678 -8075,COc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cc1,0,0.45290664,4045 -8081,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC,0,0.14211416,20206 -8085,Cc1ccc(C)c(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1,0,0.38711503,5805 -8088,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1,0,0.17274848,17998 -8099,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.1514688,19572 -8124,Cc1ccc(C)c(OCC(=O)NCCNC(=O)COc2cc(C)ccc2C)c1,0,0.2940683,9718 -8166,Cc1nn(C)c(C)c1CN(C)C(=O)CCCC(=O)O,0,0.07722088,23387 -8187,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.21384886,14907 -8218,CC1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-],0,0.16659914,18477 -8229,N#CC1=C(N)NC(SCc2ccc(Br)cc2)=C(C#N)C12CCCCC2,0,0.4216957,4796 -8232,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F,0,0.27496395,10792 -8239,O=C(CO/N=C/c1ccccc1O)NNC(=O)c1ccccc1Cl,0,0.70637596,704 -8240,Cc1nc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2s1,0,0.38312334,5933 -8246,CC(=O)N/C(=C\c1ccccc1Cl)C(=O)O,0,0.12620449,21248 -8276,CN(Cc1ccccc1)C(=O)NC1CCCCC1,0,0.19211116,16559 -8296,COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc1,0,0.20207225,15821 -8308,Cc1ccccc1C(=O)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.2340922,13460 -8338,O=C(CSCCO)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.14834137,19818 -8341,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.17254342,18020 -8343,CCc1cc(C(=O)NNC(=S)Nc2cc(C)ccc2C)cs1,0,0.4730192,3585 -8352,Cc1nc(N(C)C)ncc1C(=O)O,0,0.10891184,22227 -8355,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(F)cc2)c1NCc1ccccc1,0,0.41456762,4987 -8359,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1,0,0.308748,8944 -8361,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1,0,0.40327135,5284 -8380,Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1C,0,0.20737357,15422 -8398,CNC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1,0,0.17849742,17551 -8399,Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.22369778,14186 -8401,O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)C(F)(F)F,0,0.48543972,3357 -8404,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1,0,0.15713322,19154 -8410,CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)c(Br)c(Br)c1OC(C)C,1,0.52913266,2582 -8437,Cc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1,0,0.4589134,3901 -8464,O=C(O)CCCNS(=O)(=O)c1ccccc1,0,0.15181124,19551 -8481,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)cc1,0,0.25893027,11782 -8484,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)C(c4ccc(Br)cc4)C3C1CC2,0,0.6519444,1103 -8497,COc1c(C)cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1C,0,0.30892426,8935 -8510,Cc1ccc(OC(=S)Nc2ccc(O)cc2)cc1,0,0.44405046,4241 -8520,Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.0803246,23298 -8536,Cc1cc(C)n(-c2nc(O)cc(=O)[nH]2)n1,0,0.23354028,13491 -8541,Cn1cnc([N+](=O)[O-])c1Nc1ccccc1O,0,0.47852886,3489 -8555,Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1,0,0.18230787,17269 -8568,COC(=O)c1sc2ccc(C)cc2c1C(=O)OC,0,0.3722409,6304 -8581,CC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.17338946,17945 -8599,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1,0,0.42365265,4734 -8607,CCCCn1c(CCC)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1,0,0.4957328,3159 -8617,CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1Cl,0,0.34648854,7256 -8631,CCOc1cc(C(=O)O)cc(Cl)c1OC,0,0.18968551,16732 -8633,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1OCC(N)=O,0,0.23077367,13686 -8694,COc1cc(O)c(C(C)=O)cc1OC,0,0.4183066,4883 -8701,CCc1ccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)cc1,0,0.21661472,14691 -8727,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1,0,0.4488171,4131 -8740,CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O,0,0.17383444,17910 -8753,COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1ccc(OC)cc1,1,0.7156496,643 -8796,CC1N(C)c2cccc3cccc(c23)N1C,0,0.42048088,4830 -8809,Cc1cc(C)n(C(=O)COc2ccccc2C)n1,0,0.09714661,22753 -8814,Nc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.36170614,6689 -8822,CC(=O)Oc1ccc2c(c1)cc(C)n2C,0,0.34002107,7524 -8826,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,0,0.30444196,9153 -8831,CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1,0,0.45520875,3992 -8842,CCCc1cc(C(=O)OC)c(NC(=O)c2cc(C)on2)s1,0,0.39162526,5672 -8846,O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1ccccc1,0,0.5092076,2925 -8857,CCSc1nc(N)c2c(C)c(C)sc2n1,0,0.32338002,8230 -8893,Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.3683384,6455 -8901,CCC1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.17708376,17667 -8920,CCC1=NN=C(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)N1O,0,0.57898897,1840 -8936,CCOC(=O)C(O)(CC(=O)Nc1cc(F)ccc1C)C(F)(F)F,0,0.19904971,16051 -8941,Cc1ccc(NCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.145094,20017 -8976,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl,0,0.5705964,1944 -8984,Cc1ccc(Nc2ccccc2)cc1,0,0.3801557,6038 -9008,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Cl)cc1,0,0.55709934,2148 -9012,COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1OC,0,0.4658113,3745 -9017,CCC(CC)C1C(C#N)=C(N)SC(N)=C1C#N,0,0.34874716,7167 -9027,CCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.18723488,16906 -9031,CCOC(=O)n1c(=O)oc2ccc(Cl)cc21,0,0.22500776,14085 -9032,Cc1cccc(NC(=O)c2sc(C)nc2C)c1,0,0.35002798,7118 -9051,Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.2093914,15258 -9066,CC(C)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC(C)C)cc2)cc1,0,0.20641337,15483 -9083,CN(CC(=O)Nc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.28723967,10087 -9085,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.09145048,22966 -9088,Cc1cccc(NC(=O)CCSc2nncn2C)c1,0,0.08759705,23091 -9089,O=C(CCSc1ccc(Cl)cc1)N1CCOCC1,0,0.14395638,20081 -9091,CC(C)NC(=O)c1cc2ccccc2o1,0,0.28902444,9990 -9096,Cc1cccc(COCC(CC(C)C)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CCC2=O)c1,0,0.20881331,15301 -9099,COCCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C,0,0.15434226,19374 -9103,COCCN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.14901562,19768 -9111,CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1,0,0.2102425,15186 -9130,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1,0,0.15551631,19270 -9156,COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1,0,0.5746908,1891 -9181,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.24017149,13007 -9184,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.123617,21397 -9189,COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1,1,0.7452527,479 -9202,Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)c1,0,0.24781181,12490 -9242,O=c1cc[nH]c2cc(Cl)ccc12,0,0.28408757,10272 -9247,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(N)cc23)cc1,1,0.8295782,170 -9254,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3Cl)Cc3ccccc3)CC2)cc1,0,0.33911663,7570 -9268,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.12027321,21581 -9299,Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.12237562,21470 -9308,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(Cl)c3)CC2)cc1,0,0.19237998,16539 -9310,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1,0,0.14118353,20274 -9317,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.053636033,23749 -9338,Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C)cc1,0,0.24669398,12575 -9348,C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.16518942,18590 -9353,NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.23278622,13557 -9356,Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1O,0,0.65219706,1099 -9372,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1,0,0.18043582,17416 -9381,Cc1ccc(-c2cc(=O)c3cc(F)ccc3[nH]2)cc1,0,0.7518572,443 -9384,Cc1ccc(-c2cc(=O)c3ccc(F)cc3[nH]2)cc1,0,0.71348196,658 -9385,COc1ccc(-c2cc(=O)c3cc(F)ccc3[nH]2)cc1,0,0.7484063,461 -9400,CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.2727725,10924 -9402,CC(=O)Nc1ccc([C@H]2[C@H](C)CC[C@H]3C(=O)N4[C@@H](CC[C@@H](C)[C@@H]4c4ccc(NC(C)=O)cc4)C(=O)N32)cc1,0,0.17946276,17486 -9432,C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.18448326,17111 -9437,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.20999415,15214 -9447,CC(C)CC(CO)N1CCN(C(=O)c2cccc(Cl)c2)CCC1=O,0,0.16718695,18438 -9455,O=C(c1ccccc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.17922826,17501 -9456,COc1cccc(-c2cc(=O)c3cc(NC(C)=O)ccc3[nH]2)c1,1,0.54627955,2314 -9458,COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3[nH]2)c1,1,0.8029972,243 -9462,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.1950273,16327 -9471,O=c1cc(-c2ccccc2Cl)oc2ccc([N+](=O)[O-])c(O)c12,0,0.6288998,1312 -9473,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.17084423,18154 -9479,Cc1ccc(/C=C/C2=NN(Cc3ccccc3Cl)C(=O)CC2)cc1,0,0.6643281,999 -9485,C=CCOc1ccc(Br)cc1/C=N/O,0,0.55204946,2229 -9503,Cc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.30349982,9202 -9537,NC(=O)COc1ncn(-c2ccccc2)n1,0,0.12479972,21335 -9540,COc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1,0,0.455916,3980 -9552,COC(=O)c1c(N)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2,0,0.5189203,2755 -9554,Cc1nn(C)c(C)c1/C=N/O,0,0.3429918,7398 -9560,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccccc1,0,0.5107719,2907 -9567,COC(=O)C1CCN(Cc2ccc(C)cc2)CC1,0,0.24856284,12450 -9578,Fc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1,0,0.5170037,2786 -9591,N#Cc1c(SCc2cccc(Cl)c2)sc(C(=O)c2ccccc2)c1N,0,0.6534954,1097 -9592,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2F)CC1,0,0.42134145,4807 -9593,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1,0,0.3876561,5782 -9615,Cc1ccc(C(C(=O)NC2CCCC2)N2CCCC(C)C2)cc1,0,0.16634062,18499 -9633,CCc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1,0,0.42419624,4711 -9643,CSc1ccccc1C(=O)NC1CCCCCC1,0,0.21010582,15201 -9644,COc1cccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)c1,0,0.56924015,1965 -9647,COc1ccc(Cc2nc(C(=O)Nc3ccc(OC)cc3)cs2)cc1,0,0.53780127,2434 -9663,Cc1cccc(Oc2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)c1C,0,0.73181856,549 -9718,COc1ccc(CCNC(=S)Nc2cccc(C)c2C)cc1,0,0.30029014,9371 -9722,Cc1onc(C(=O)/C=C/N(C)C)c1C(=O)Nc1nccs1,0,0.37390992,6240 -9724,O=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1,0,0.45216635,4053 -9725,NNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.5256429,2642 -9738,COC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.38083857,6014 -9746,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,0,0.7048811,712 -9775,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2C(C)C)cc1,0,0.1537085,19419 -9781,CCc1nnc(NC(=O)CCc2ccc(C)o2)s1,0,0.3758463,6178 -9803,CCN(CC)c1c([N+](=O)[O-])ncn1C,0,0.32673338,8084 -9823,COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,0,0.29410022,9717 -9831,CC1CC(NC(=O)N(C)C)N(C)C(=O)N1,0,0.19379006,16416 -9835,CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.2778981,10615 -9843,Cc1oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc2c1C(=O)OC(C)C,0,0.23144898,13640 -9850,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(OC)c(OC)c2)cc1,0,0.15293418,19486 -9864,CCCCOC(=O)Cn1c(=O)n(CC(=O)OCCCC)c2ccccc21,0,0.16630515,18503 -9895,CO/N=C/c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.6686608,972 -9896,O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccccc1,0,0.62895703,1307 -9910,Cc1nnsc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.37361136,6253 -9916,Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,0,0.5553878,2176 -9957,Cc1cc(C)c(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)c(C)c1,0,0.35197186,7055 -9961,NC(=O)C(c1ccccc1)C1CCCCC1,0,0.21978202,14473 -9963,Cc1ccc2c(c1)C1(OCCO1)C(=O)N2,0,0.29679352,9580 -9979,COc1ccc(N2C(=O)CSC2c2cccs2)cc1,1,0.20617868,15497 -10006,COC(=O)C(NC(C)=O)(Nc1nc(C)cs1)C(F)(F)F,0,0.20287833,15760 -10008,CCC(=O)NC(Nc1nc2ccc(C)cc2s1)(C(=O)OC)C(F)(F)F,0,0.34172642,7451 -10014,Cc1cc(C)cc(-n2c(C)c3c(C)nnc(C)c3c2C)c1,1,0.49026462,3257 -10025,CN1CCN(c2ccc(C=O)cc2)CC1,0,0.40303487,5294 -10028,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O,0,0.22170074,14327 -10036,Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1,0,0.38298473,5938 -10039,CCOC(=O)c1c(C)c(C)n(Cc2ccc(OC)c(OC)c2)c1C,0,0.49859685,3108 -10057,COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)nc1C,0,0.2809581,10436 -10066,CC(C)Oc1ccc(C(=O)/C(=C\c2cccs2)c2nc3ccccc3o2)cc1,0,0.79142755,282 -10070,CCN(CC)c1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,1,0.8197016,198 -10072,C=CCNC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,0,0.3174399,8501 -10092,CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl,1,0.39033782,5698 -10113,CCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F,1,0.18619405,16979 -10131,CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21,0,0.43601057,4436 -10135,COc1ccc(-c2cc(C#N)nc(N3CCN(c4ccccc4)CC3)n2)cc1,0,0.5684845,1973 -10137,Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3,1,0.8610208,116 -10138,CN1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1,0,0.5543713,2191 -10145,O=C(NC(CO)c1ccccc1)c1ccco1,0,0.2678693,11229 -10155,Cn1ncn(-c2ccccc2)c1=S,0,0.34152016,7464 -10159,COc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1,0,0.6361951,1234 -10202,Cc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1,0,0.38124117,6004 -10206,CCNc1nc2ccccc2[nH]1,0,0.30918306,8923 -10222,CCCCn1nnnc1NCc1ccc(N(CC)CC)cc1,0,0.24143347,12917 -10232,CCOCCc1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.28457254,10247 -10233,CCOCCc1nnc(NC(=O)C(CC)c2ccccc2)s1,0,0.31101948,8834 -10253,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21,0,0.731216,552 -10278,CCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21,0,0.523618,2681 -10283,COC(=O)Nc1snnc1C,0,0.20421392,15654 -10288,CCOC(=O)C(=CNc1cc(C)nn1-c1ccc(Cl)cc1)C(=O)OCC,0,0.61961234,1405 -10290,Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.30624294,9062 -10330,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1,0,0.5888288,1735 -10341,CCCCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O,0,0.36709002,6500 -10342,O=C(Oc1ccccc1-c1nnco1)c1ccccc1,0,0.44437242,4225 -10344,Cc1cccc(C(=O)Oc2ccccc2-c2nnco2)c1,0,0.38150752,5989 -10345,O=C(Oc1ccccc1-c1nnco1)c1ccc(Cl)cc1,0,0.44954747,4111 -10355,O=Cc1ccc2noc(-c3ccc(F)cc3)c2c1,0,0.7425677,495 -10377,O=C(/C(=C/O)N=Nc1ccccc1)c1ccncc1,0,0.6105378,1507 -10391,COc1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1,0,0.34235588,7422 -10392,CN(C)CCCNCCCNC(=O)/C=N/O,0,0.40684134,5179 -10407,Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1,0,0.13380599,20748 -10412,CN1c2ccsc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O,0,0.22892888,13820 -10419,COc1ccc(S(=O)(=O)Nc2c3ccccc3nc(=O)n2-c2ccccc2)cc1,0,0.48988223,3265 -10421,O=c1nc2ccccc2c(NS(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1,0,0.50251377,3040 -10442,N#Cc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1,0,0.59326404,1680 -10444,O=C(Nc1ccc(F)cc1)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.5050436,3001 -10445,CN(C)C(C/C=N/OCc1ccccc1Cl)=C(C#N)C#N,0,0.4265488,4648 -10467,Cc1ccc(C(=O)n2cc(-c3ccc(Cl)nn3)c3ccccc32)cc1,0,0.40528327,5230 -10474,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)o1,0,0.38790166,5773 -10492,C=CCSc1nnc(NC(=O)c2nc(SCC)ncc2Cl)s1,0,0.48513108,3362 -10493,O=c1oc(-c2ccccc2Cl)nc2ccsc12,0,0.5350386,2484 -10524,Cc1ccc(Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1,0,0.27023464,11071 -10528,Cc1ccc(Cn2ccc(=O)c(OCc3c(Cl)cccc3Cl)c2C)cc1,0,0.367396,6487 -10545,COc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1,0,0.8396568,152 -10548,CC(C)(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.3563884,6874 -10565,CCC(C)NS(=O)(=O)c1ccc(-c2csnn2)s1,0,0.1058384,22373 -10566,CC(C)(C)NS(=O)(=O)c1ccc(-c2csnn2)s1,0,0.17517115,17800 -10586,N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(Cl)cc1,0,0.46799207,3698 -10595,COc1ccc(S(=O)(=O)Nc2ccc(Oc3ncccn3)c(Cl)c2)cc1,0,0.40909952,5115 -10605,O=C(O)C(Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.2731257,10893 -10611,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3,1,0.4814365,3436 -10618,CC(C)COC(=O)Nc1nnc(SCc2ccccc2F)s1,0,0.12918796,21063 -10619,CC(C)(C)c1cccc(OCCCSc2ncccn2)c1,0,0.24515311,12676 -10624,Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.12525797,21313 -10637,CCC(=O)Nc1nc(=S)ss1,0,0.16843992,18331 -10667,CC(=O)c1cccc(Nc2nc(=O)c3cccnc3s2)c1,0,0.5491407,2273 -10672,Cc1ccc(-c2nc3ccc(Cl)cc3n2OC(=O)N(C)C)cc1,0,0.62126046,1379 -10675,Cc1ccn2cc(CSc3ccccc3N)nc2c1,0,0.29137895,9850 -10676,O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ncc(Br)cn2n1,0,0.289582,9960 -10678,COC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.31317154,8723 -10688,O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12,0,0.3437586,7366 -10690,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCS(=O)(=O)C3)CC2)cc1,0,0.07349396,23464 -10700,CCCCN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O,1,0.1517153,19559 -10719,Cc1ccc(C(=O)c2sc3nsc(C)c3c2N)cc1,0,0.61383134,1478 -10732,CCCC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21,0,0.29786256,9523 -10735,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.28667146,10121 -10737,Cc1cccc(-n2c(O)c(C=Nc3ccc(O)cc3)c3ccccc3c2=O)n1,0,0.7389795,515 -10850,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1=NCCS1,0,0.1777812,17597 -10862,COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C,0,0.10936614,22200 -10863,O=C(O)CC(=O)Nc1ccccc1C(=O)O,0,0.06066962,23683 -10888,CC(=O)Nc1ccc(-c2nnc(SCc3ccc(C)cc3)n2C)cc1,0,0.24081667,12959 -10892,CCCCN1C2=C(C(=O)CCC2)C(c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O,0,0.8240105,185 -10906,N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1,0,0.2214703,14351 -10920,CCOC(=O)COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1,0,0.2303078,13722 -10948,Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1,0,0.14067984,20300 -10969,CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)CC1,0,0.57470274,1890 -10978,Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21,0,0.66426796,1000 -10986,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1cccc(C(F)(F)F)c1,0,0.16953516,18242 -10992,COc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1,0,0.39300135,5622 -11009,Cn1cc(SCC(N)=O)c2ccccc21,0,0.106139116,22361 -11012,COc1cccc(-n2nc(-c3ccnn3-c3ccc(C)cc3)c(=O)n(C)c2=O)c1,0,0.38790625,5772 -11015,CCOc1ccc(OCCCN(C)C)cc1,0,0.23952264,13052 -11040,Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.36673158,6513 -11042,COc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1,0,0.16924751,18269 -11109,COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3OC)C2=O)cc1,0,0.57642174,1866 -11117,O=C(c1ccccc1)N1CCCCCC1,0,0.24215032,12875 -11119,Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1,0,0.33371502,7793 -11140,COc1ccc(OC(C)C(=O)Nc2cccnc2)cc1,0,0.19691522,16199 -11145,CCOc1ccc(-n2c(C)nnc2SCC(=O)N(CC)CC)cc1,0,0.06913924,23543 -11198,Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2,0,0.4066141,5188 -11210,CCCCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1CC,0,0.2420347,12881 -11212,N#Cc1c(Sc2ncc(C(F)(F)F)cc2Cl)nsc1C/C=N\OCc1ccccc1Br,0,0.6356614,1243 -11222,CCOCCCNS(=O)(=O)c1ccccc1,0,0.21780586,14609 -11235,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12,0,0.20311783,15742 -11246,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccccc1,0,0.621168,1382 -11281,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1,0,0.3371564,7647 -11317,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCC1,0,0.18983155,16723 -11324,O=C(N/N=C/c1ccc[nH]1)c1cccnc1,0,0.53772306,2436 -11356,CCOCCn1c(COc2ccc(C)cc2)nc2ccccc21,0,0.4617466,3834 -11365,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1=O,0,0.2395649,13048 -11369,Cc1ccc(NC(=S)NCc2cccs2)cc1,0,0.30676478,9034 -11371,CCc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.48718107,3316 -11372,CCc1ccccc1NC(=O)NC1CCCCC1,0,0.181696,17320 -11381,CCOc1oc(-c2ccc(OC)cc2)nc1C(F)(F)F,0,0.32110965,8322 -11411,CSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.2430049,12809 -11438,COc1ccccc1CNC(=O)c1ccccc1NS(C)(=O)=O,0,0.16069825,18901 -11485,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1,0,0.5941075,1671 -11486,CN(C)CCNC(=O)c1cc2c(s1)-c1ccccc1OC2,0,0.3883254,5752 -11506,CCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.07920703,23329 -11555,CCOc1ccc(N(C(C)C(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.1606795,18903 -11563,C=CCNC(=S)NNC(=O)C(CCCC)CC(C)O,0,0.29996964,9393 -11571,Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1,0,0.7204899,608 -11582,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1Cl,0,0.3488535,7162 -11583,Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1,0,0.32106593,8324 -11604,O=C1C(Cl)=C(NCCc2ccccc2)C(=O)N1CCc1ccccc1,0,0.4251262,4684 -11615,CCn1c(=O)c2c3c(sc2n2cnnc12)CCC3,0,0.18060648,17405 -11619,CCOc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.4207362,4825 -11625,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2)CC1,0,0.10953832,22189 -11650,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)no1,0,0.23055565,13698 -11658,Cc1cc(C(C)(C)C)nc2[nH]n(-c3ccccc3)c(=O)c12,0,0.54393876,2336 -11662,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.110464804,22142 -11670,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.17166477,18092 -11672,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.24333559,12783 -11680,O=C(NCCCO)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.29974484,9408 -11681,COC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,0,0.23061788,13694 -11698,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)CC1,1,0.17186543,18079 -11705,CC(C)CCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.118955195,21648 -11715,CCC(Oc1ccccc1)C(=O)N1CCN(C(=O)C(CC)Oc2ccccc2)CC1,0,0.25322896,12146 -11727,Fc1ccc(CN2CCCCCCC2)cc1,0,0.26933545,11121 -11732,COC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12,0,0.3812921,6002 -11741,Cc1ccc(CNC(=O)CSc2nnnn2C)cc1,0,0.17476797,17839 -11781,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.38148868,5992 -11793,CCC(=O)Nc1sc2c(c1C#N)CC(C)(CC)OC2,0,0.31297183,8732 -11796,COc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,0,0.15709293,19158 -11827,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.3967838,5499 -11833,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.20330027,15728 -11850,COCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.10454737,22434 -11855,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(F)cc1,0,0.21035367,15177 -11860,O=C(/C=C/NNC(=O)c1cccc(Br)c1)c1ccccc1,0,0.6160708,1447 -11878,CCOC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.30027688,9373 -11879,N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1,0,0.37551853,6195 -11904,CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1,0,0.32922432,7978 -11908,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17289124,17989 -11918,COC(=O)c1ccc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3Cl)n2C)cc1,0,0.17475636,17842 -11926,CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O,0,0.2766012,10694 -11933,COc1ccc2oc(=O)c(C(=O)n3ccc(C)n3)cc2c1,0,0.30525205,9113 -11949,C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.54162765,2380 -11971,CCSc1ncc(C#N)c(N)n1,0,0.23792353,13178 -11990,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1,0,0.44583926,4188 -12006,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1,0,0.24308461,12805 -12015,CCOC(=O)N1CCN(c2c(NCCOC)c(=O)c2=O)CC1,0,0.24900267,12416 -12025,COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.13284831,20819 -12028,CC1CCN(C(=O)Nc2ccc3nsnc3c2)CC1,0,0.30338094,9207 -12038,CC1(C)COC(c2cccn2Cc2ccc(F)cc2Cl)=N1,0,0.27205855,10973 -12042,COc1cccc(C2=NOC(C(=O)Nc3ccccc3SC)C2)c1,0,0.52230126,2704 -12049,COC(=O)CNC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1,0,0.09861737,22685 -12061,N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCCC2,0,0.37556005,6192 -12069,Cc1cccc(OCC(=O)N(C)CCc2ccccn2)c1,0,0.1869545,16931 -12078,CCCC(C)NC(=O)c1cc(Cl)ccc1OC,0,0.2948513,9678 -12100,COc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.25863034,11804 -12114,O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1,0,0.38066393,6022 -12167,CCCc1cc(C(=O)O)c2ccccc2n1,0,0.11362434,21961 -12179,CSc1sc(C)cc1/C=N/O,0,0.5246506,2663 -12186,Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1,0,0.5052789,2996 -12197,Cc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1,0,0.61480325,1463 -12198,COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1,0,0.27766848,10631 -12208,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1OC,0,0.32190412,8293 -12223,CCC(C)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.06416314,23632 -12234,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C,0,0.63448685,1250 -12247,Cc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)o2)cc1,0,0.16763823,18396 -12256,Clc1ccccc1OCc1nc(-c2ccc(Br)o2)no1,0,0.37707826,6145 -12285,COc1ccc(C)cc1NS(=O)(=O)c1cc(C)ccc1C,0,0.4929847,3210 -12291,CC(C)CNC(=O)CSc1ccc(Cl)cc1,0,0.2554589,12018 -12326,CSc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1,0,0.26705486,11265 -12328,CC(C)(C)C(=O)/C=C/Nc1ccccc1O,0,0.5978565,1635 -12335,O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1,0,0.107754104,22288 -12346,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.41458833,4986 -12402,CCOC(=O)Cc1csc(N)n1,0,0.20924753,15269 -12412,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1,0,0.50289524,3030 -12419,Clc1ccc(-c2cn3cccnc3n2)cc1,0,0.44628963,4179 -12444,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1,0,0.41534144,4966 -12446,N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1,0,0.8567641,123 -12468,CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1Cl,0,0.5957376,1655 -12492,CCc1cc(=O)oc2cc(OCC(N)=O)c(Cl)cc12,0,0.2893196,9975 -12501,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cnc(Cl)s1,0,0.3520124,7052 -12542,CCNc1nc(NC(C)C)nc(OCC)n1,0,0.1839592,17153 -12565,CCCC(=O)Nc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.45037127,4091 -12577,CN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O,0,0.16312756,18733 -12582,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1,0,0.5028224,3033 -12587,COc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1,0,0.4067191,5180 -12597,CC(C)Cn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.16187625,18825 -12627,O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.105759636,22378 -12640,CCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1,0,0.31145585,8807 -12641,CCOC(=O)c1sc(NC(=O)C(C)(C)C)cc1C,0,0.22410291,14154 -12669,O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.41408384,4997 -12710,O=C(Nc1ccccc1)c1nnn(Cc2ccccc2)c1NC(=O)C(F)(F)F,0,0.2388453,13099 -12758,O=C1c2ccccc2C(=O)N1OCc1ccc(Cl)cc1,0,0.22700042,13949 -12804,Cc1ccc(Nc2nnns2)cc1,0,0.23985378,13024 -12807,COC(=O)c1ccccc1NC(=O)c1ccc(COc2cc(C)cc(C)c2)o1,0,0.465916,3742 -12828,CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.42405307,4717 -12830,N#CC1=C(N)Oc2n[nH]c(-c3ccccn3)c2C1c1c(F)cccc1Cl,0,0.56899035,1969 -12844,O=C(NCc1ccc(F)cc1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.2090751,15282 -12846,COc1ccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.22550565,14050 -12858,CCOC(=O)c1nnn(-c2nonc2N)c1COc1c(C=O)cccc1OC,0,0.44858232,4136 -12880,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC1,0,0.13105647,20937 -12881,CCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.2630703,11526 -12883,CCCCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0,0.33246496,7842 -12884,CCn1c(CCCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.37317106,6272 -12887,CCC(CC)C(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.27555817,10753 -12901,CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)[nH]c(C)c1C(C)=O,0,0.4559814,3977 -12907,CC(Oc1ccccc1)c1ccnn1S(C)(=O)=O,0,0.108167775,22262 -12913,CCOC(=O)c1ccc(NC(=O)c2ccc(CO)c(C(=O)NC3CCN(C(=O)OCC)CC3)c2)cc1,0,0.18530865,17049 -12915,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1,0,0.45675954,3951 -12932,CSc1cc(-c2ccccc2)n(Cc2c(Cl)cccc2Cl)c(=O)c1C#N,0,0.7898303,290 -12949,COC(=O)c1sc(OC)cc1OCc1ccc(C)cc1,0,0.25743723,11868 -12968,C/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1sc(C)nc1C,0,0.46998256,3662 -12990,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c(OC)c1,0,0.28844804,10021 -13005,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.15974131,18977 -13006,Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1,0,0.37256134,6294 -13015,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)NN)=NOC45)C3C2=O)cc1OC,0,0.3664607,6524 -13017,O=C(O)CSCC(=O)Nc1ccc(C(=O)O)cc1,0,0.025173271,23841 -13033,CC(C)CC(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.16127706,18855 -13047,CN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.23570229,13350 -13077,Cc1ccccc1NC(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.16588263,18534 -13096,FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1,0,0.5513891,2238 -13097,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)c1,0,0.5309719,2557 -13104,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.19421548,16389 -13115,CCN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.12322352,21423 -13137,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2c(F)c(F)c(F)cc12,0,0.34833756,7182 -13151,C=CCON1C(=O)c2ccccc2C1=O,0,0.18427627,17131 -13154,Cc1ccc(CNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.44078946,4320 -13175,CCN(C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1,0,0.16943778,18252 -13180,CC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1,0,0.0788898,23339 -13190,C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.48870176,3286 -13200,Cn1nc(C(F)(F)F)c2cc(NC(=O)OCc3ccc(C(C)(C)C)cc3)sc21,0,0.42397997,4723 -13223,CN(C)S(=O)(=O)c1ccc(-c2csnn2)s1,0,0.23251097,13574 -13262,CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C,0,0.4651054,3764 -13281,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccccc21,0,0.39363587,5604 -13285,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)cc1,1,0.21081515,15127 -13286,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(C)c(C)c3)ccc21,0,0.32763028,8035 -13287,CCCCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)=O)CC1,0,0.12695843,21208 -13296,COc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.20856771,15326 -13326,COC(=O)CCN(C(=O)c1ccc(OC(C)=O)cc1)c1ccccn1,0,0.16876177,18312 -13333,Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.39193192,5663 -13336,Cc1csc2ncc(C(=O)N3c4ccccc4CC3C)c(=O)n12,0,0.44983232,4104 -13338,Cc1cccc(CC(=O)OCn2nnc3ccccc3c2=O)c1,0,0.2038858,15680 -13342,Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3ccc4c(c3)OCO4)C(C)C)cc2s1,0,0.12853423,21102 -13427,CC(C)OC(=O)COc1ccc(-c2ccccc2)cc1,0,0.22086269,14386 -13435,Cc1cccc(C)c1NC(=S)N1CCC(N(C)CC2CCCO2)CC1,0,0.25250313,12195 -13447,CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.19674242,16210 -13448,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.27847505,10576 -13460,Cn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O,0,0.32874,7997 -13462,COc1ccccc1CNC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.17980018,17458 -13468,COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.26124105,11641 -13470,CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.277706,10628 -13513,Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)c(C)c1,0,0.5539873,2202 -13514,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.40218937,5323 -13515,Cc1cc(Cl)ccc1NC(=S)NCc1cccs1,0,0.213709,14918 -13519,COc1cc(C(=O)Oc2cccc(C)c2)cc(OC)c1OC,0,0.6076542,1535 -13550,COc1cccc(-c2cc(C(=O)NCCCn3ccnc3)no2)c1,0,0.3033661,9209 -13570,CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1,0,0.31924528,8417 -13597,Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.25961703,11743 -13612,CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1,0,0.41807184,4890 -13615,O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.37957337,6055 -13629,COc1cc(C)c(CNc2cccc(C)c2)cc1C,0,0.4698794,3665 -13679,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.252898,12164 -13692,COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.3662609,6535 -13697,COC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1,0,0.2636923,11478 -13708,COc1ccc(C(=O)NCC(=O)Nc2ccc(F)cc2)cc1OC,0,0.15838026,19066 -13712,O=C(NCCCn1ccnc1)c1sc2cccc(F)c2c1Cl,0,0.32922015,7979 -13717,COc1ccccc1-c1noc(-c2cccs2)n1,0,0.3733558,6264 -13735,CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.2138748,14903 -13743,CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.24773107,12494 -13747,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.25879964,11791 -13768,COc1cc2c(cc1OC)-c1nc3ccccc3c(=O)n1C(C)(C)C2,0,0.617368,1434 -13771,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2c(c1)OCCO2,0,0.5179524,2772 -13774,O=C1OCC/C1=C\c1ccccc1O,0,0.32002497,8375 -13790,OCC1CCCN(C(=S)NCCc2ccccc2)C1,0,0.30009776,9382 -13805,CCCCCC/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.28572866,10176 -13811,COC(=O)c1cn(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc12,0,0.39958817,5409 -13829,COC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.26495865,11391 -13853,O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,0,0.4488716,4128 -13858,O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccco1,0,0.21283223,14971 -13885,O=C(Oc1ccc(Br)cc1)c1cncc(Br)c1,0,0.35496664,6935 -13906,CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1cccc(OC)c1,0,0.31985134,8383 -13946,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1F,0,0.3452476,7313 -13955,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(F)cc3)c2cc1C,0,0.44587532,4185 -13973,CCOC(=O)N1CCC(Nc2c(-c3ccccc3)c(=O)c2=O)CC1,0,0.2987519,9475 -13977,COc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.15275432,19497 -14017,Cc1noc(N)c1C(=O)Nc1ccccc1F,0,0.28310546,10320 -14025,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.36179262,6685 -14105,CC(C)(C)SCCNC(=O)c1ccccc1,0,0.2715103,10999 -14106,COc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.31464642,8641 -14107,Cc1cc(Oc2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)n1,0,0.36934018,6416 -14115,COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)OC2,0,0.35786846,6822 -14137,O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1,0,0.20071343,15905 -14139,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,0,0.33482087,7747 -14151,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(OC)cc2)cc1,0,0.2678792,11227 -14209,CCOc1ccccc1-c1nc(-c2cccc(Br)c2)no1,0,0.31270778,8746 -14231,O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCCO2,0,0.28270647,10338 -14232,O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1,0,0.34789637,7197 -14259,COc1cc2ccccc2cc1C(=O)O,0,0.18068947,17399 -14266,CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.17240821,18033 -14283,Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.25495508,12046 -14287,CC(=O)NC(C)Cc1ccccc1,0,0.22922242,13797 -14316,CSc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.3396671,7546 -14331,CCOc1ccc(NC(=O)CCC(=O)O)cc1,0,0.12596439,21266 -14343,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.29157645,9846 -14348,CCOc1cc(CO)c(Br)cc1OCC(=O)O,0,0.25651217,11937 -14361,Nc1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.29444787,9703 -14384,CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC,0,0.4791251,3483 -14390,COc1nc(NC(C)C)nc(NC(C)C)n1,0,0.20127696,15860 -14408,COc1ccc(-n2cc(C(=O)O)c3ccccc3c2=O)cc1,0,0.26495364,11392 -14458,COc1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.23887582,13096 -14471,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1,0,0.14396603,20080 -14483,COc1ccccc1NC(=S)NCCc1ccccc1,0,0.4216858,4798 -14495,CSc1nnc(-c2cccc(C)c2)n1N,0,0.22527291,14067 -14496,c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)nc1,0,0.7191854,616 -14502,CN(CCc1ccccc1)Cc1ccccc1[N+](=O)[O-],0,0.33562586,7710 -14526,c1ccc(CSc2nnnn2-c2ccccc2)cc1,0,0.32297432,8250 -14529,COc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5918458,1698 -14533,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C,0,0.47781968,3505 -14545,CCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O,0,0.27694732,10669 -14547,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])cc1,0,0.48117733,3438 -14549,Cc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(C)c1,0,0.5211073,2716 -14560,O=C(Nc1ccc(F)cc1)c1ccccc1F,0,0.24757794,12504 -14593,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)cc1,0,0.43192914,4531 -14604,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1,0,0.1959336,16268 -14609,Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)s1,0,0.2911784,9866 -14611,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Br)o1,0,0.29944095,9426 -14658,Cc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,0,0.6023621,1595 -14686,CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.42216426,4782 -14692,CN(C)C(=O)Oc1ccc2ccccc2c1Cl,0,0.34865195,7169 -14706,COC(C(=O)Nc1ccc(F)cc1F)c1ccccc1,0,0.21102571,15106 -14710,CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.32779372,8029 -14725,Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1,0,0.36596382,6546 -14730,CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21,0,0.3906555,5691 -14770,Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1,0,0.3958346,5520 -14792,COc1cc(/C=N/N(C)c2ccccc2)cc(Cl)c1O,0,0.52516925,2654 -14797,Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,0,0.37052903,6382 -14801,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1,0,0.21016045,15196 -14821,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,0,0.25895652,11781 -14831,CCOC(=O)c1c(NC(=O)c2cc(CC(C)C)on2)sc(C(C)=O)c1C,0,0.4780415,3499 -14851,COc1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.43755567,4402 -14898,Cc1c(C(=O)NC(C)C)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.19772844,16136 -14904,CC1(C)N=C(c2ccccc2)C(=O)N1,0,0.2148473,14823 -14916,CCOc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC)c1=O,0,0.26191536,11598 -14930,CCC(C(=O)NCc1ccc(OC)cc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.19956172,16010 -14946,Cc1ccccc1C(=O)N1CCc2ccccc2C1,0,0.43709335,4417 -14983,Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.60624516,1556 -14993,CCn1cc(C2=NC(C)CO2)c2ccccc21,0,0.38769513,5780 -15012,CCOc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OCC,0,0.38802025,5769 -15035,CN1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.3746297,6221 -15056,CCCCCCCCNC(=O)C(CCC(=O)OCc1ccccc1)NC(C)=O,0,0.06994983,23535 -15081,COc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OC)c1OC,0,0.7367737,524 -15090,CCCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.22415045,14151 -15122,CCCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C,0,0.69325,794 -15126,Fc1ccc(Cl)cc1/C=N/n1cnnc1SCc1ccccc1,0,0.33505523,7733 -15141,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCC1CCCO1,0,0.10877912,22239 -15150,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.21824296,14581 -15153,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1,0,0.32299373,8248 -15163,COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.2862509,10149 -15213,CCOC(=O)C1CCN(C(=O)c2sc3ncnc(N4CCC(C)CC4)c3c2C)CC1,0,0.30095083,9335 -15215,Cc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1,0,0.24685358,12562 -15226,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.24855866,12452 -15234,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)N1CCc2ccccc21,0,0.17267305,18006 -15241,O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18012106,17436 -15245,O=C1NC2(CCCCC2)N=C1c1ccc(Br)cc1,0,0.3589852,6786 -15248,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1C,0,0.573584,1907 -15250,COc1cccc(C(=O)NCCN2CCOCC2)c1,0,0.22599931,14022 -15264,CCC(C)NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21,0,0.104622155,22428 -15266,COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1,0,0.2147482,14836 -15279,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1,0,0.2213026,14358 -15288,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccccc1,0,0.7143952,650 -15309,O=C(Nc1ccccc1)Oc1ccccc1,0,0.34841007,7178 -15332,Nc1ccc(Nc2ccncc2[N+](=O)[O-])cc1,0,0.48101357,3440 -15356,CCCCN(CC)C(=O)Cn1c(=O)sc2ccccc21,0,0.112762176,22013 -15369,COc1ccccc1CNC(=O)c1ccccc1OC,0,0.17521517,17796 -15370,CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.26409853,11455 -15375,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CCOCC2)cc1,0,0.44156295,4302 -15384,Cc1cccc(NC(=O)Nc2ccc(C)c(C)c2)n1,0,0.39835995,5447 -15389,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1,0,0.35953867,6762 -15392,CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1,0,0.3978488,5471 -15405,CCCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.32144615,8311 -15422,CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.5950785,1662 -15436,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCCO,0,0.1649309,18608 -15446,COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3ncnn23)cc1OC,0,0.7072535,694 -15474,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.120351315,21575 -15493,CCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1,0,0.24026491,13000 -15508,CN(C)C(=O)Oc1cccc2c(OC(=O)N(C)C)cccc12,0,0.31988958,8381 -15515,Cc1cccc(C)c1OCCCCCNCCO,0,0.21331666,14940 -15518,COc1ccc(CCNCc2ccc(OC)c(OC)c2OC)cc1,0,0.4699886,3661 -15530,COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C,0,0.6429464,1184 -15544,Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(=S)n1C,0,0.44378468,4245 -15556,CCOC(=O)Cn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.15503623,19318 -15563,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.24834555,12466 -15579,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCCCC1,0,0.19407916,16398 -15583,CCNC(=S)NNC(=O)Nc1ccccc1,0,0.2023103,15800 -15594,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cc(C)cc1c32,0,0.7072471,695 -15615,O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1,0,0.28505945,10213 -15625,Cc1nc(CCNC(=O)Cc2ccc(F)cc2)cs1,0,0.14031138,20321 -15635,CCC(=O)c1cc(F)c(N2CCN(CC)CC2)cc1C,0,0.26471445,11402 -15657,O=CN1CCN(C(=O)c2ccccc2Cl)CC1,0,0.33382174,7787 -15661,COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.29491872,9675 -15691,C=CCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.42288563,4764 -15717,COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1,0,0.168419,18333 -15754,CCOC(=O)c1c[nH]c2c(C)cc(C)cc2c1=O,0,0.40369198,5272 -15759,Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1,0,0.34195128,7442 -15769,O=C(O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.19372769,16421 -15774,Cc1ccc(N/C(CSC(N)=O)=N\S(=O)(=O)c2ccc(C)cc2)cc1,0,0.23538129,13375 -15777,Cc1cccc(NC(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.07038802,23524 -15785,Cc1nnc(SCC(=O)NCc2ccccc2)[nH]c1=O,0,0.076509655,23399 -15813,CCOC(=O)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13518296,20649 -15830,COc1ccc(-n2cnc3ccccc32)cc1,0,0.43980387,4340 -15849,Cc1ccc(NC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.27121216,11013 -15863,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.5039473,3016 -15872,CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1,0,0.5533013,2215 -15906,CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1,0,0.5061828,2977 -15925,COc1ccc2oc(C(F)(F)C(F)F)cc(=O)c2c1,0,0.32219508,8280 -15930,O=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.18295762,17235 -15932,Nc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1,0,0.21561292,14772 -15936,CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccc(F)cc1,0,0.28565598,10181 -15943,COC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,0,0.3640607,6600 -15950,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.19371948,16422 -15954,CC(C)(C)c1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.38494134,5879 -15957,COc1ccccc1CN1CCSCC1,0,0.2229593,14233 -15975,Cc1c(Cl)cccc1NC(=S)NN1CCOCC1,0,0.3010948,9330 -15980,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,0,0.2760444,10718 -15988,Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCOCC3)ccc12,0,0.20057026,15921 -16006,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Br)cc1,0,0.51925296,2750 -16013,O=C(O)Cn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.2521116,12230 -16032,Cc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)nc2N)cc1,0,0.56809664,1975 -16051,CCOC(=O)/C(=N/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.27279353,10922 -16075,COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.5892516,1730 -16077,O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14650127,19936 -16078,CCCCN=Cc1sc2ccc(OCC)cc2c1O,0,0.39829436,5450 -16087,COc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1,0,0.2373095,13226 -16092,Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1,0,0.21694009,14666 -16100,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ncn1,0,0.28948098,9966 -16119,COc1ccc(-c2oc3ncnc(N)c3c2-c2ccccc2)cc1,0,0.6683991,975 -16165,N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1,1,0.78756124,302 -16171,CC(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1,0,0.17711923,17665 -16182,CCN1C(c2ccccc2)C(C)C(=O)C(C)C1c1ccccc1,0,0.25916874,11768 -16192,COCCNS(=O)(=O)c1cc(Br)ccc1OC,0,0.19135277,16613 -16196,CC(/C=N/NC(=O)c1ccc(Br)cc1)=C\c1ccccc1,0,0.7264758,570 -16197,Cc1ccccc1-c1nc2ccccc2o1,0,0.5078145,2946 -16201,COc1cc(CNc2ccccc2SC)cc(OC)c1OC,0,0.55103725,2244 -16203,OCCN(CCO)Cc1ccc(Br)cc1,0,0.27527338,10767 -16209,CCCCCOC(=O)Nc1nnc(CCCCC)s1,0,0.21433298,14872 -16218,CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.2732895,10881 -16237,O=S(=O)(c1ccc(Cl)s1)N1CCC(Cc2ccccc2)CC1,0,0.2432299,12796 -16265,CCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1,0,0.28526133,10202 -16267,Cc1nc(SCCC(C)C)c([N+](=O)[O-])[nH]1,0,0.25267926,12182 -16273,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.16980371,18221 -16284,Nc1nc(SCc2nc(-c3ccccc3)no2)[nH]c(=O)c1-c1ccccc1,0,0.28857237,10017 -16296,CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)c1,0,0.16357104,18702 -16300,COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1OC,0,0.23852214,13127 -16313,COc1ccc([N+](=O)[O-])cc1C1NN=C(c2ccccc2O)S1,0,0.60208386,1598 -16318,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccccc1,0,0.30957627,8905 -16337,CCCCC(=O)Nc1ccc(N2CCCC2)cc1,0,0.23274662,13559 -16340,O=c1c2ccccc2[nH]c(=S)n1CC1CCCO1,0,0.17255335,18019 -16344,COc1cccc(NC(=O)CSCC(=O)Nc2ccccc2)c1,0,0.14436504,20060 -16345,O=C(Cn1nnc(-c2ccccc2Cl)n1)NCc1ccc2c(c1)OCO2,0,0.12840925,21112 -16347,Cc1ccc(NC(=O)C2COc3ccccc3O2)nc1,0,0.32035875,8355 -16351,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1C,0,0.075437196,23421 -16378,Cc1ccc(C)c(N2CCN(CC3CC=CCC3)CC2)c1,0,0.20673528,15462 -16395,C/C=C/c1ccccc1OCc1ccc(C(=O)OC)o1,0,0.63989735,1211 -16399,Cc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)o2)cc1,0,0.51781577,2773 -16411,C/C(Nc1ccc(Cl)cc1)=C(/C#N)C(N)=O,0,0.2939481,9727 -16420,CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.11349888,21964 -16441,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1,0,0.5274587,2615 -16455,CCc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,0,0.2758331,10730 -16475,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cccc(Cl)c1,0,0.48451883,3375 -16483,Cc1ccc(NC(=O)CCn2nc(C)cc2C)cc1,0,0.23873354,13110 -16519,CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCC(C)C)c1C,0,0.16373286,18689 -16542,CC(C)N=Cc1c(O)[nH]c2ccccc12,0,0.427301,4634 -16545,COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.8983508,61 -16548,Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.37682495,6148 -16556,Cc1ccccc1-n1nc(C(=O)O)cc1-c1ccccc1,0,0.088937216,23040 -16566,Cc1cccc2c1-c1sc(C(=O)Nc3nccs3)cc1CO2,1,0.7209313,605 -16584,O=C(O)CNC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.04990538,23772 -16611,CCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1,0,0.29206994,9826 -16628,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2,0,0.11628734,21809 -16645,Nc1nc(CSc2nnnn2-c2ccc(Cl)cc2)nc(N2CCOCC2)n1,0,0.29548123,9651 -16665,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.3003503,9366 -16678,COc1ccc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1,0,0.29811054,9511 -16697,COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.077621736,23378 -16720,CCOC(=O)C(Cc1ccccc1)NC(C)=O,0,0.1584258,19056 -16726,COc1ccccc1CNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.122779794,21450 -16734,CC(=O)N1CCC(N(CCCOC(C)C)C(=O)Nc2ccc(C)c(C)c2)CC1,0,0.1373777,20511 -16735,CCc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.2085645,15328 -16769,Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(C(C)C)cc1,0,0.51377106,2852 -16787,COC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F,0,0.36703315,6502 -16798,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1,0,0.11208197,22052 -16829,COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2,0,0.6604956,1033 -16839,O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.28102356,10434 -16853,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccco2)cc1,0,0.14775705,19855 -16872,CC(C)N1C(=O)CCC1C(=O)O,0,0.112618685,22021 -16874,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.2943693,9707 -16886,COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1,0,0.56911135,1966 -16914,N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.43199587,4527 -16917,CCCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1,0,0.3132468,8719 -16919,COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(C)c(C)c2)o1,0,0.39549294,5527 -16934,CC1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.12317935,21425 -16940,O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1,0,0.30956006,8906 -16973,CC(C)c1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.42131215,4809 -17009,CC(C)CCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.10667771,22341 -17016,CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.34525567,7312 -17026,CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N,0,0.32132745,8313 -17054,COC(=O)c1cn[nH]c1NC(=S)Nc1ccc(C)cc1Cl,0,0.25716934,11889 -17058,CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2,0,0.16199517,18809 -17086,CCCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.11558417,21857 -17092,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc21,0,0.39934224,5411 -17097,O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.23153609,13638 -17122,COc1ccc2cc3cc(C(=O)NC(C)C)oc3nc2c1,0,0.5121294,2880 -17129,Nc1c(C(=O)NCc2ccco2)nnn1CC(=O)Nc1ccccc1,0,0.23034583,13718 -17132,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.17950131,17482 -17150,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.14409463,20075 -17159,CCC(Cc1ccccc1)NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.20360367,15703 -17187,Cc1cc(C)c(C#N)c(SCC(=O)NC(C)(C)C)n1,0,0.34852695,7173 -17197,Clc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1,0,0.09856452,22688 -17198,COc1ccc2c(c1)CCc1sc(NC(=O)c3ccco3)nc1-2,0,0.52470845,2662 -17200,Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2n1,0,0.67273724,936 -17211,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCc1ccco1,0,0.18190706,17300 -17264,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.1683873,18334 -17267,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSCCO,0,0.13151316,20914 -17304,COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1,0,0.35555428,6907 -17372,COc1cc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.5718462,1927 -17379,O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccs1,0,0.21906348,14532 -17384,COc1ccc(CNC(=O)c2c(-c3cc(Cl)c(OC)c(Cl)c3)noc2C)cc1,0,0.42561105,4672 -17397,CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(F)cc1,1,0.5467424,2305 -17401,CCCCC/C(=N\O)c1c[nH]c2ccccc12,0,0.33433014,7762 -17416,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.16714449,18443 -17429,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2F)CC1,0,0.26848787,11183 -17430,CC(=O)Nc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1,0,0.121028535,21540 -17441,CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.083539814,23211 -17448,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1,0,0.20403923,15668 -17471,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1,0,0.25902185,11777 -17482,Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccccc1,0,0.08275658,23228 -17500,CC(C)Oc1nnnn1-c1ccccc1,0,0.26613632,11320 -17521,CCc1c(C)sc(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1C#N,1,0.4911777,3240 -17538,CN(C)c1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1,0,0.33076194,7914 -17539,Clc1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.2033417,15721 -17559,CCCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.24326438,12793 -17561,Cc1cc(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)s1,0,0.3036705,9190 -17565,CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccccc2Cl)nc(-c2ccccc2)n1,0,0.25227854,12214 -17578,CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1,0,0.24450997,12716 -17602,COCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.10723204,22316 -17606,CCC(C)NC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.2343725,13449 -17608,CCOC(CNC(=O)CCc1c(C)nc2ncnn2c1C)OCC,0,0.1329432,20811 -17610,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCCC1,0,0.10773886,22290 -17646,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.103769645,22475 -17656,Cc1c2cnn(CC(=O)O)c(=O)c2c(C)n1Cc1ccccc1,0,0.2377031,13192 -17659,CC(C)(C)c1cn(-c2ccc(Cl)cc2)c(=S)[nH]1,0,0.2106403,15149 -17676,CCOc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.17982519,17455 -17704,COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1,0,0.3592113,6777 -17710,COc1cccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.20029242,15949 -17727,O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.13246042,20851 -17728,O=C(NCc1ccccc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.16207099,18805 -17735,CCCCCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.23518667,13390 -17742,CC(C)C/C(=N/O)c1c[nH]c2ccccc12,0,0.27342543,10874 -17769,O=c1oc2ccccc2c2c1nc(C(F)(F)F)n2-c1ccccc1,0,0.5564792,2161 -17775,C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.3390642,7575 -17781,CN1CCc2[nH]c3ccc(C(=O)NN)cc3c2C1,0,0.41586754,4950 -17787,O=C(CCSCCc1ccccn1)Nc1ccc(Br)cn1,0,0.1536849,19424 -17804,O=C(CCNS(=O)(=O)c1cccs1)NCc1ccccc1,0,0.21053189,15159 -17818,CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCCC1,0,0.15433642,19375 -17819,COc1ccccc1CNC(=O)C(CCSC)NC(=O)C1CCC(C)CC1,0,0.10384002,22472 -17821,CC(C)(C)N1CC2(c3ccccc3)CN(C(C)(C)C)CC(c3ccccc3)(C1)C2=O,0,0.3149067,8623 -17827,CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(C)cc1,0,0.13241638,20855 -17838,O=C1CSC(c2ccccn2)N1c1ccc(Cl)c(Cl)c1,0,0.34287497,7403 -17840,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(F)cc2)=NO1,0,0.3169649,8527 -17859,CSc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.60624516,1557 -17863,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(CCSC)C(=O)OC,0,0.14334005,20107 -17871,CCOc1ccccc1NC(=O)C(CC(C)C)NC(=O)C1CCCCC1,0,0.13269103,20833 -17895,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.6238965,1354 -17902,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12,0,0.6438674,1177 -17912,CCc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)c1,0,0.18732966,16899 -17915,COc1ccc(C2CCCN2C(=O)Nc2ccccc2)cc1OC,0,0.25881127,11790 -17932,CCSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2,0,0.2984163,9496 -17975,Cc1cc(OCCCCN2C(=O)NC(C)(C)C2=O)cc(C)c1Cl,0,0.3369787,7658 -17991,CC12CC3CC(C)(C1)CC(C(=O)NC1=NCCS1)(C3)C2,0,0.21212529,15014 -17997,Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)s1,0,0.3817883,5978 -18008,CCCCSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,0,0.5368374,2452 -18013,COC(=O)c1sccc1NC(=O)c1ccc(C)o1,0,0.28412443,10269 -18027,CC1(C)NC(=O)N(CCCOc2ccccc2Br)C1=O,0,0.22935049,13783 -18033,Cc1ccc2c(C)ccc(O)c2n1,0,0.4898923,3264 -18051,CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.43371022,4481 -18054,COc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.44409564,4238 -18057,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1,0,0.30812073,8968 -18069,Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)nc2c1,0,0.21478336,14831 -18091,O=C1NCCN/C1=C\C(=O)c1ccccc1,0,0.40652183,5191 -18121,CCCCc1nnc(NC(=O)C(C)Sc2nc(C)cc(=O)[nH]2)s1,0,0.14775607,19856 -18141,CCOC(=O)c1c(C)n(OC)c2ccc3c(no[n+]3[O-])c12,0,0.23751931,13204 -18145,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.27243543,10943 -18146,CC1CC(C)(C)CC2(C1)NC(=S)N(c1ccccc1)N2,0,0.30033287,9368 -18150,Nc1ccccc1C(=O)NCc1ccccc1,0,0.21211964,15015 -18156,COc1ccccc1C(=O)Nc1cc2ccccc2oc1=O,0,0.44865763,4134 -18162,N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Br,0,0.34391505,7363 -18175,COc1cc(C)c(Cl)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.09185349,22949 -18187,CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C,0,0.32368618,8218 -18202,CC1CCCC(C)N1/N=C/c1ccc(Cl)cc1,0,0.258411,11820 -18206,CCOc1ccccc1C(=O)n1nc(C)cc1C,0,0.23709895,13242 -18207,CC(=O)c1cccc(NC(=O)CCC2CCCC2)c1,0,0.16053717,18915 -18225,COc1ccc(COC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.22391334,14172 -18243,Cc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1,0,0.3233495,8235 -18252,COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12,0,0.5299316,2571 -18263,CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1,0,0.59090495,1707 -18266,Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1,0,0.37045512,6385 -18275,Cn1cc(SCC(=O)O)c2ccccc21,0,0.10990658,22175 -18279,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCC2)cc1,0,0.17472605,17845 -18291,COc1cc(S(=O)(=O)NC2CCCC2)c(OC)cc1Cl,0,0.16954947,18239 -18292,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc2ccco2)cc1,0,0.1430474,20136 -18318,CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O,0,0.17829193,17564 -18343,COC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1,0,0.3407613,7496 -18369,CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.09732838,22743 -18372,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(N)=O)cc1,0,0.23271096,13563 -18373,Cn1cc(S(=O)(=O)Nc2cccc(F)c2)c(=O)n(C)c1=O,0,0.079224154,23327 -18384,CCOP(=S)(OCC)SCC(=O)NC(C)(CC)C(=O)O,0,0.14196397,20218 -18396,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1,0,0.45733386,3933 -18426,Cc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1,0,0.3220356,8283 -18440,COc1cccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1,0,0.51733166,2778 -18449,Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(S(C)(=O)=O)sc3n2)cc1,1,0.8675195,104 -18451,Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CCc1ccccc1,0,0.3247845,8166 -18471,O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1,0,0.27431196,10826 -18473,CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1,0,0.48441103,3376 -18502,CCN1C(=O)/C(=C/c2cccs2)N(C)C1=S,0,0.35258898,7028 -18542,Cc1cc(C(C)(C)C)ccc1OCCN1CCCC1,0,0.16175187,18832 -18567,CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.19526064,16315 -18590,COc1ccc(N=C(C)C2=C(O)CSC2=O)cc1,0,0.35671085,6860 -18591,CC(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.2415434,12913 -18609,CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.18521057,17055 -18615,Cc1nc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)sc1C,0,0.3322867,7855 -18638,COC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1,0,0.17518808,17799 -18647,CCC(=O)Nc1ccc(C(=O)Nc2cccc(OC)c2)cc1,0,0.2773737,10647 -18660,N#CCCn1cc(/C=N/O)c(-c2ccc(F)cc2)n1,0,0.53885144,2414 -18662,CC(C)CNC(=O)c1ccccc1Oc1ccccc1,0,0.29051614,9905 -18672,COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC,0,0.20354447,15706 -18684,c1ccc(NC2=Nc3ccccc3CC2)cc1,0,0.45655707,3960 -18694,COc1ccccc1N1CCN(C(=O)CSc2ccccc2)CC1,0,0.20076114,15898 -18709,Cc1cc(C)c(C(=O)c2ccc(C(=O)NC(C)(C)C)cc2)c(C)c1,0,0.3706814,6375 -18711,CCN(CC)CCN=Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.4716592,3620 -18727,CNC(=O)Nc1nnc(C(C)(C)C)s1,0,0.24287112,12824 -18732,CC(C)SCCCOc1ccc(C(C)(C)C)cc1,0,0.27350134,10868 -18736,Cc1cc(C)c(C)c(OCCCn2ccnc2)c1,0,0.3288263,7991 -18740,O=C(CSc1ncn[nH]1)NCc1ccccc1,0,0.13208403,20881 -18743,CC(Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1,0,0.44926906,4118 -18798,COc1ccc(Cl)cc1Nc1nc(N)nc(C(F)(F)F)n1,0,0.56241894,2069 -18802,CC1(C)CC(=O)C2=C(C1)NC(=O)C21C(C(=O)OC(C)(C)C)=C(N)Oc2ccc(Br)cc21,0,0.39292368,5629 -18834,O=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.17511456,17804 -18854,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.2416901,12898 -18868,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)CC1,0,0.14772718,19860 -18869,O=C(NCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1,0,0.36966616,6405 -18873,CC(C)NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.1749409,17824 -18882,O=C(CN1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.23753144,13201 -18889,CCOC(=O)C(C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21,0,0.5183304,2762 -18895,O=C(NC1=NCCS1)c1ccc(Br)s1,0,0.28134957,10418 -18911,COc1ccccc1CCNC(=O)c1cnccn1,0,0.23815846,13167 -18922,CC(c1nc2ccccc2c(=O)[nH]1)N1CCN(C)CC1,0,0.22968298,13761 -18925,Cn1ccs/c1=N\S(=O)(=O)c1ccc(F)cc1,0,0.3611975,6703 -18934,Cc1c(C#N)c2ccccc2n1CC(=O)NC(C)c1ccccc1,0,0.41044632,5086 -18945,CN(C)C(=O)On1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.53457457,2495 -18954,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1,0,0.40669823,5181 -18979,CC(C)Cn1c(Cc2ccccc2)n[nH]c1=S,0,0.22744396,13918 -19001,CCOc1ccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)cc1,0,0.28621912,10152 -19005,CC(C)C(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2,0,0.35641664,6872 -19020,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(Cl)cc1,0,0.38686067,5813 -19035,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,0,0.2510717,12279 -19065,Nc1c(-c2ccccc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.5548995,2183 -19067,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.11921897,21634 -19084,CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,0,0.6822269,864 -19095,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(Br)cc1,0,0.21991107,14466 -19096,O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccc(F)cc1,0,0.71738946,633 -19098,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1,0,0.15720248,19149 -19099,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1F,0,0.10768657,22295 -19106,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.151136,19596 -19126,CCOC(=O)C1CCCN(Cc2sccc2C)C1,0,0.16718623,18439 -19157,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1,0,0.63972455,1213 -19169,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=O)N1O,0,0.18625584,16976 -19180,COc1cc(/C=C2/S/C(=N/S(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.6317279,1279 -19208,COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1,0,0.81368077,219 -19212,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.50053555,3071 -19217,CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)n1,0,0.63200325,1275 -19222,CCCCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.27301693,10903 -19223,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1,0,0.26303458,11528 -19250,CCN(c1ccc(OC)cc1)c1ncnc2nc[nH]c12,0,0.39864686,5435 -19261,CC(C)C(=O)NCCSc1c[nH]c2ccccc12,0,0.18703605,16925 -19268,COCC(=O)NCCSc1c(C)[nH]c2ccccc12,0,0.20360284,15704 -19269,CCCCCn1c(C(Cc2ccccc2)NC(C)=O)nc2ccccc21,0,0.28511184,10211 -19307,CCC(C)c1ccc(NC(=O)c2cccs2)cc1,0,0.16213453,18802 -19314,CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21,0,0.28639203,10142 -19335,O=C(CSCc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.078185566,23359 -19339,Cc1ccc(C(=O)N2CCCC2)c(F)c1F,0,0.23497462,13403 -19359,O=C(NC1CCS(=O)(=O)C1)Oc1ccccc1,0,0.20257789,15781 -19361,Cc1ccccc1C(=O)NCCSc1ccccc1,0,0.24194281,12882 -19372,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.15977962,18972 -19403,Cc1nnc(SCc2ccc(F)cc2Cl)s1,0,0.28164384,10400 -19405,COc1ccc(NC(=S)NNC(=O)OC(C)(C)C)cc1OC,0,0.28504834,10214 -19410,CCCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1,0,0.13593163,20600 -19414,Cc1ccccc1CSCCNS(C)(=O)=O,0,0.16102973,18874 -19419,Cc1ccc(CN(c2ccc(C(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1,0,0.22937025,13779 -19420,Cc1ccc(CN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1,0,0.44738337,4157 -19423,COc1ccc(Cl)cc1NC(=O)/C=C\C(=O)O,0,0.19669817,16214 -19428,CC(C)(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.19739437,16164 -19431,C=CCc1c(C)nc(SCC(N)=O)[nH]c1=O,0,0.0686263,23556 -19453,CCc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.23816766,13164 -19461,O=C(c1ccc(Cl)cc1)c1cn[nH]c1-c1ccccc1O,0,0.5104417,2911 -19474,CC1CC(C)CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)C1,0,0.36181393,6684 -19489,Cc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)[nH]c2c1,0,0.5537461,2211 -19511,CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)cc(C)c3C#N)ccc21,0,0.3951451,5545 -19517,CCCCc1ccc(NC(=O)CSCc2cc(=O)[nH][nH]2)cc1,0,0.11162229,22088 -19549,Cc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1,0,0.45119604,4077 -19577,CCOC(=O)c1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.14912945,19757 -19584,Cc1ccc(Cl)cc1NC(=O)CC(C)(C)C,0,0.28007224,10488 -19620,CS(=O)(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N,1,0.8468923,136 -19638,COc1ccc(NCN2C(=O)CCC2=O)cc1,0,0.1553406,19291 -19643,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C,0,0.5696371,1959 -19662,Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C,0,0.43815976,4386 -19675,CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O,0,0.51255137,2872 -19684,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1,0,0.45757523,3929 -19708,CCN1CNC(=S)N(c2cc(C)ccc2C)C1,0,0.3645638,6583 -19710,COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,0,0.20224646,15805 -19711,Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccc4F)CC3)c2c1,0,0.30010694,9381 -19721,CCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21,0,0.16503324,18602 -19749,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1,0,0.20327778,15731 -19752,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.096181355,22795 -19784,Cn1c(O)c(C(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.24342075,12777 -19787,O=C(Nc1ccc(Br)cn1)C1CCCN1S(=O)(=O)c1ccccc1,0,0.25693604,11911 -19803,Fc1ccc(/C=N/c2c(-c3ccc(F)cc3)nc3n2CCS3)cc1,0,0.57338464,1909 -19804,O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1,0,0.19967856,16003 -19816,O=C(O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1,0,0.27999985,10491 -19827,CCCCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.1513805,19579 -19831,CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2,0,0.23554687,13359 -19860,CCCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.22668144,13966 -19863,O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1,0,0.3262045,8108 -19906,CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C,0,0.6286954,1315 -19911,CCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,0,0.53058946,2562 -19919,CCCCOc1ncnc2c1[nH]c1ccc(OC)cc12,0,0.45659384,3959 -19945,COc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1,0,0.37111926,6353 -19963,CCOc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc1,0,0.24673502,12569 -19968,CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.9598619,9 -19975,Cc1cc(C)cc(NC2=CC(=O)CC(c3ccco3)C2)c1,0,0.62004685,1398 -19978,COc1cc2c(C(=O)O)c(C)n(CC(C)C)c2c2ccccc12,0,0.2628742,11539 -19986,COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC,0,0.2110397,15105 -19990,CCOc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1,1,0.37910792,6076 -20002,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1,0,0.3866081,5826 -20004,CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1,0,0.23068601,13691 -20008,CCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.69064975,806 -20010,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)cc1OC,0,0.1424454,20183 -20011,CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1,0,0.4133955,5020 -20028,CCOC(=O)C1(C)/C(=N/Nc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1,0,0.5345791,2494 -20045,COC(=O)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.23693389,13260 -20049,COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1,0,0.24730399,12523 -20053,Nc1ccccc1N1CCOCC1,0,0.26815677,11209 -20075,Cc1[nH]c2c(Br)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C,0,0.52325827,2686 -20076,Cc1ccc2c(C(=O)CN3CCOCC3)c(C)[nH]c2c1,0,0.2522546,12218 -20099,CCSc1nnc(-c2ccncc2)o1,0,0.14534059,20008 -20111,Cc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C)cc1,0,0.25339943,12130 -20113,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1,0,0.48971716,3269 -20128,C[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.19818707,16109 -20130,CSc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.16773507,18382 -20151,Cn1nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)c2ccccc2c1=O,0,0.28234312,10361 -20164,Cc1cc(C)cc(CC2CC(=O)N(c3ccc(Cl)cn3)C2=O)c1,0,0.15984628,18969 -20176,CC1(C)SC(=S)N(/N=C/c2ccccc2)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.22545639,14052 -20180,CCCCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC,0,0.2796575,10511 -20196,CC(=NCCN1CCCCC1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.23751387,13205 -20204,CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2CC,0,0.27007538,11080 -20205,O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.29260364,9796 -20215,CCC(C)[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.19217414,16555 -20222,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1,0,0.3393159,7563 -20236,Cc1ccc(C2=C/C(=C(/CCC(=O)O)c3ccc(C)cc3)C(=O)N2)cc1,0,0.4142102,4994 -20243,Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.6088964,1523 -20247,COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1OC,0,0.26143077,11634 -20250,CCOC(=O)CN1NC2(CCCC(C)C2)NC1=S,0,0.06626917,23600 -20252,CCOCCn1c(C(C)C)nc2ccccc21,0,0.3102237,8873 -20257,Cc1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.5116162,2896 -20260,Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.30523086,9115 -20261,Cc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1C,0,0.39119095,5679 -20264,Cc1[nH]c2ccccc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,0,0.5763035,1867 -20269,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(O)c2)cc1,0,0.21860763,14560 -20295,CCCCCC(=O)Nc1nnn(CCC)n1,0,0.19661677,16222 -20296,Cc1cc(-n2nc(C)cc2C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.7619896,396 -20298,CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(C)cc1,0,0.18137237,17352 -20322,Cn1c(NC(=O)c2ccco2)c(-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.43343925,4494 -20335,COC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1,0,0.15505819,19314 -20397,CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC,0,0.39858267,5440 -20402,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1,0,0.21138579,15070 -20423,Cc1sc2nc(SCc3ccccc3)n(Cc3ccco3)c(=O)c2c1C,0,0.35221973,7037 -20424,CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,0,0.47586676,3534 -20430,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.21504726,14809 -20459,O=P(O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1O,0,0.3938259,5597 -20476,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(C)cc1,0,0.4806355,3446 -20495,CCC(=NCc1cc(OC)cc(OC)c1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.21037224,15173 -20503,CC(C)(C)NC(=O)CSC(=Nc1ccc(F)cc1)NC#N,0,0.17919406,17504 -20504,COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1,0,0.82704544,179 -20505,Cc1ccc(C2CN=NC23CCc2ccccc2C3=O)cc1,0,0.55351186,2213 -20508,COc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c[nH]c2c1,0,0.32096013,8331 -20522,CC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.2024666,15791 -20525,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.19042647,16683 -20537,COC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.23869728,13111 -20619,COC(=O)c1cc(Br)c(=O)n(-c2ccc(F)cc2)c1,0,0.3546849,6945 -20633,Cc1cc(=O)[nH]c(SCC(=O)O)c1C#N,0,0.12771146,21165 -20640,CSC(=NS(=O)(=O)c1ccccc1)SC,0,0.21294664,14966 -20655,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.16246921,18780 -20666,O=C(O)CCCCCCCCCC(=O)c1cccs1,0,0.12023887,21583 -20668,N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1,0,0.80576634,237 -20672,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2)NC1=O,0,0.36430898,6590 -20711,O=C(c1ccc(Cl)cc1)c1coc2ccc(O)cc12,0,0.5236173,2682 -20717,COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1,0,0.37334704,6267 -20718,CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.45602515,3975 -20740,COc1cccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)c1,0,0.49340793,3204 -20748,COC(=O)CNC(=O)CN1C(=O)N(c2ccc(Cl)cc2)C(N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C,0,0.13433959,20709 -20759,CCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C,0,0.42860565,4597 -20762,CCOC(=O)C1CCCc2c1[nH]c1c(C(N)=O)cccc21,0,0.322741,8256 -20770,O=S(=O)(NCc1ccccc1)c1cccc2cccnc12,0,0.3104353,8861 -20783,CCCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.5078697,2945 -20787,Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.2777597,10622 -20807,CC(C)(C)C(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N,0,0.75622123,424 -20817,CSc1nc(NCC(C)C)c2c3c(sc2n1)CN(C)CC3,0,0.58614486,1764 -20826,CCc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1,0,0.5000032,3084 -20832,CC(C)(C)C(=O)NC1=NCCS1,0,0.29036948,9915 -20838,CCOC(=O)C(NCc1ccccc1OC)(NC(=O)c1ccccc1)C(F)(F)F,0,0.17212978,18055 -20843,CC(=Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.38948596,5716 -20846,Cc1cc(SCC(=O)Nc2ccccc2C)nc(C)n1,0,0.2533578,12135 -20877,O=c1c2ccccc2[nH]c2ccccc12,1,0.58388907,1785 -20882,Cc1cc(NCCO)nc(N2CCOCC2)n1,0,0.2586351,11803 -20897,COc1cccc(-c2nc(OC(C)C)c3ccccc3n2)c1,0,0.6125838,1491 -20901,CCCC[N+](C)(C)CCC(=O)NC(C)(C)CS(=O)(=O)[O-],0,0.31030288,8869 -20911,COc1ccc(Cc2noc(COc3ccc(Cl)cc3)n2)cc1,0,0.37215328,6310 -20912,CCO/C(C)=C1\C(=O)Nc2ccccc21,0,0.28522196,10206 -20950,CCc1ccc(-n2c(O)c(C=NCCN(CC)CC)c(=O)[nH]c2=O)cc1,0,0.16775902,18379 -20963,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1O,0,0.41746953,4907 -20969,Cc1nc(N[C@@H](Cc2ccccc2)C(=O)O)c2oc3ccccc3c2n1,0,0.5538927,2206 -20975,Cc1cc(C)c(C#N)c(Oc2ccccc2)n1,0,0.4768949,3517 -20990,CC(=O)NC1=NC(=O)C(C)S1,0,0.21540114,14783 -20998,CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1,0,0.6125609,1492 -21001,Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.46618855,3737 -21025,CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N,0,0.35508487,6929 -21056,CC(=O)N(C)/C=C1\Sc2ccccc2C1=O,0,0.5771166,1860 -21059,CCC(=O)N(C)/C=C1\Sc2ccccc2C1=O,0,0.4623057,3819 -21061,CC(=O)OC1N=C(c2ccccc2)c2cc(C)ccc2NC1=O,0,0.43855077,4376 -21084,CC1=NN(C(C)C)C(=O)C1,0,0.12543182,21302 -21090,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1,0,0.8010879,250 -21092,O=C(NC(C(=O)N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.7174817,631 -21140,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.114507526,21917 -21152,Cc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1,0,0.1668855,18459 -21160,COc1cccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)c1,0,0.07505859,23427 -21176,O=C(CCc1nc(-c2ccccc2)no1)NCc1cccnc1,0,0.11894289,21650 -21184,CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2,0,0.542168,2368 -21186,O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21,0,0.6200487,1397 -21187,COc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC,0,0.57188857,1925 -21196,CC(C)C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.42302984,4756 -21197,Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.50917727,2927 -21242,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1OC,0,0.313168,8724 -21245,COc1ccc(-c2nnc(SCc3cc(C)ccc3C)n2N)cc1,0,0.28953767,9965 -21266,Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1,0,0.67217577,942 -21267,O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21,0,0.6463204,1162 -21273,OCCN=Cc1c(O)[nH]c2ccccc12,0,0.31047848,8857 -21281,O=C(O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.14619187,19957 -21286,COc1ccc2nc(NC(=S)N(C)C)sc2c1,0,0.45011085,4098 -21292,COc1cc2c(cc1OC)CN(C(=O)CCCOc1ccc(Cl)cc1Cl)CC2,0,0.61773574,1428 -21305,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccccc1F,0,0.21527599,14795 -21341,COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1OC,0,0.7367976,523 -21352,COc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)OC(C)C,0,0.67177504,948 -21372,CCC(CC)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(OC)cc1,0,0.19411503,16395 -21381,CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12,1,0.4452117,4202 -21397,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(C)cc1,0,0.22462839,14115 -21404,CCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3,0,0.3637256,6613 -21443,CN(C)CCCN=Cc1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,0,0.153658,19430 -21445,Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1,1,0.95610845,12 -21460,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)cc1,0,0.63777137,1220 -21466,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(OC)cc2)s1,0,0.14127254,20266 -21479,CC1CCc2nc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1,0,0.22927587,13792 -21511,CCOc1ccccc1N/C=C(\C#N)c1nc2ccccc2n1C,0,0.73005813,558 -21519,COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.9173761,41 -21532,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3)cc2c1,0,0.42878458,4585 -21550,CCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.33762744,7624 -21551,CCCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.0870466,23109 -21554,COC(=O)c1cncc(O)c1,0,0.2779707,10611 -21560,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1,0,0.21981886,14472 -21573,CCCCCC(C)n1[nH]c(=O)cc1N,0,0.13501628,20663 -21597,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CC(C)=O)CC2)cc1,0,0.106869124,22333 -21598,N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCN2CC1,0,0.38142145,5993 -21600,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3c(C)cccn3c2=O)cc1,0,0.37295467,6279 -21610,COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1,0,0.22184578,14318 -21611,CC(=C/c1ccccc1)/C=N/n1cnnc1,0,0.2764552,10698 -21616,CCCCn1c(O)c(C(C)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.12297216,21440 -21647,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccc(C(=O)O)cc1,0,0.21498396,14815 -21649,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21,0,0.7240765,589 -21677,C=C(C)CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.13915728,20397 -21708,CCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.19222824,16553 -21710,CCOc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,0,0.26147416,11630 -21754,Cc1cc2nc3c(nc2cc1C)C1(C(=O)N(C)C)CCC3(C)C1(C)C,0,0.5398908,2401 -21762,Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.52010375,2733 -21767,COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(O)c(OC)c1,0,0.4098329,5099 -21794,CCOC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1,0,0.28491622,10220 -21812,O=C(Nc1cccc(Cl)c1)N(CCN1CCOCC1)Cc1ccccc1F,0,0.15714513,19152 -21817,c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.12985937,21017 -21819,Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.66704166,977 -21830,CC(C)Cc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.083203584,23216 -21847,CC(C)CCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.28655824,10132 -21848,COc1ccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1,0,0.74921644,453 -21872,O=C1OC(c2ccccc2)/C(=C(/O)c2ccc(Cl)cc2)C1=O,0,0.40490305,5242 -21899,CN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O,0,0.14981368,19701 -21908,CCCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.5559062,2170 -21936,CCOC(=O)Cc1csc(SC(C)C(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.18100417,17380 -21964,CNC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.16923362,18270 -21975,Cc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1C,0,0.6092727,1521 -21984,CC(C)Cn1c(-c2ccco2)csc1=Nc1cccnc1,0,0.3607673,6715 -22000,COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.20307632,15743 -22004,COCC(C)n1c(C)cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c1C,0,0.20607346,15508 -22015,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2C)s1,0,0.2454546,12654 -22019,CN(C)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.25743622,11869 -22029,COc1ccc(OCCCC(=O)Nc2cccnc2)cc1,0,0.22600538,14021 -22049,O=C(c1ccccc1Cl)N1CCNCC1,0,0.27263227,10932 -22056,CCOc1ccccc1-c1cc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.44481614,4216 -22065,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.3521808,7039 -22081,CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc1,0,0.15336967,19448 -22088,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.18891594,16780 -22090,CCOC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O,0,0.14922735,19748 -22095,COc1ccc(OCc2n[nH]c(=S)o2)cc1,0,0.19604719,16258 -22100,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc[nH]1)C2=O,0,0.082305364,23240 -22111,Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)s1,0,0.38855764,5745 -22144,CC1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.16902477,18288 -22147,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)no1,0,0.08634622,23132 -22166,CCCn1c(N)c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)n(C)c1=O,0,0.17510541,17805 -22174,CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.502577,3038 -22241,O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1,0,0.23374316,13477 -22262,O=C(COc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.2626613,11548 -22272,COc1ccc(N2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)cc1,0,0.17904,17517 -22295,COc1ccc(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)cc1OC,0,0.21959054,14485 -22329,CC(Sc1nnc2ccccn12)C(=O)Nc1ncc(Cl)cc1Cl,0,0.19860934,16076 -22342,Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.14483936,20029 -22347,CC1CCCN(C(=O)COC(=O)c2ccc[nH]c2=O)C1,0,0.07796432,23371 -22368,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1,0,0.3507923,7102 -22380,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1OC,0,0.6968671,765 -22408,CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(Cl)c2)n1,0,0.18990432,16715 -22413,N#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1,0,0.61689174,1439 -22429,CC(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.1706275,18169 -22469,NC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.20291485,15759 -22493,Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O,0,0.709948,682 -22517,CCSc1nnc(NC(=O)Cc2ccccc2OC)s1,0,0.23306301,13532 -22521,CC(NC(=O)Cn1c(NCCO)nc2ccccc21)c1ccccc1,0,0.2980854,9512 -22542,COc1ccccc1NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O,0,0.12482332,21332 -22549,CC1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CC1,0,0.19170183,16591 -22560,Cc1cc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12,0,0.24440467,12723 -22565,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl,0,0.076364875,23405 -22581,O=C(O)c1nc(N2CCCCC2)ncc1Cl,0,0.13642089,20570 -22601,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)n(C)c1=O,0,0.23842192,13136 -22614,COc1cc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc(OC)c1OC,1,0.684422,852 -22640,Cc1cnc(NC(=O)Cc2c[nH]c3ccccc23)s1,0,0.41198227,5052 -22663,COc1cccc(C(=O)Nc2nc(C)cs2)c1,0,0.34665015,7247 -22664,O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21,0,0.4744597,3554 -22666,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(F)cc2)c1O,0,0.54123825,2385 -22670,Cc1cccc(OC(=O)c2ccncc2)c1C,0,0.29022333,9922 -22703,CC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.2436672,12766 -22708,CC(C)NC(=O)COc1ncnc2sccc12,0,0.23592447,13331 -22741,Cc1ccc(Cn2cc(/C=C/C(=O)O)c(-c3ccccc3)n2)cc1,0,0.57259935,1913 -22744,Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14292425,20148 -22754,COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC,0,0.6661108,987 -22761,O=C(ONC1=NCCCCC1)c1c(F)cccc1F,0,0.16418678,18665 -22765,Cn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.18789218,16855 -22788,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)s2)cc1,0,0.2699903,11087 -22789,CC(C)CNS(=O)(=O)c1cc(C(=O)N2CC(C)OC(C)C2)c(Cl)cc1Cl,0,0.22766311,13907 -22802,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.09510559,22833 -22804,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)c(C)o1,0,0.7029999,723 -22812,O=C(Nc1ccccc1N1CCOCC1)c1cnccn1,0,0.28298783,10328 -22832,CCOC(=O)C1=C(C)NC(SCC(=O)O)=C(C#N)C1c1ccco1,0,0.47436693,3557 -22835,Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1-c1ccccc1,0,0.10318337,22500 -22843,Cc1cc(C)n2nc(C(=O)Nc3nccs3)nc2n1,0,0.34039035,7514 -22857,Cc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1F,0,0.13234289,20859 -22869,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.20032711,15942 -22890,COC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1,0,0.14649107,19937 -22926,COc1n[nH]c(C(=O)NCc2ccccc2)c1[N+](=O)[O-],0,0.22512095,14077 -22929,C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21,0,0.14517497,20015 -22932,CCc1cc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)cc1,0,0.5642025,2042 -22936,CCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1,0,0.22603412,14017 -22939,Cc1nc(NS(=O)(=O)c2ccccc2C)c2c3c(sc2n1)CCC3,0,0.46387184,3784 -22943,Cc1sc2ncnc(NCC(C)(C)N3CCOCC3)c2c1C,0,0.27490678,10794 -22957,CCc1cc2c(=O)n(CC)c(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2s1,0,0.11679126,21766 -22961,CCc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1,0,0.59223586,1692 -22966,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)cc(C)c2)c1,0,0.28164363,10401 -22968,O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c2ccncc12,0,0.56693614,2002 -22976,Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCO3)s1,0,0.32962173,7962 -22991,CC(=O)c1cc(C#N)c(SCc2ccc(F)cc2)nc1C,0,0.42471397,4700 -22997,COc1cc([N+](=O)[O-])ccc1N=Nc1c(N)[nH]n(-c2ccccc2)c1=O,0,0.41100797,5075 -23010,Cc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(C)c1C,0,0.38437113,5899 -23012,CN(C)CCCNC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.19129078,16621 -23015,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/O,0,0.5179872,2768 -23017,Nc1nnc(SCCOc2cccc(Br)c2)s1,0,0.16899431,18295 -23069,CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(F)cc2)s1,0,0.5566583,2155 -23079,CCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.22716959,13938 -23084,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1,0,0.4087449,5125 -23095,Cc1occc1-c1nnc(SCC(=O)N(C)CCC#N)n1N,0,0.16363293,18697 -23102,O=C(O)CSCc1cn2cc(Cl)ccc2n1,0,0.12827715,21119 -23103,Cc1cnc(NC(=O)C2COc3ccccc3O2)s1,0,0.2772649,10652 -23136,COc1ccc(CNC(=O)c2cnc(C)cn2)cc1,0,0.24709627,12540 -23144,Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2,0,0.67430556,923 -23150,COc1ccc2c(c1)CCCC21NC(=O)N(CC(N)=O)C1=O,0,0.16558254,18562 -23158,O=C(OC1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.585889,1767 -23162,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.18273109,17244 -23180,COc1ccccc1-c1csc(Cc2nnc3n2CCCCC3)n1,0,0.2400972,13010 -23254,Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O,0,0.26447606,11421 -23256,CC(=O)NCCC(=O)Nc1ccc(F)cc1C,0,0.06321286,23644 -23264,COc1ccc(CNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC,0,0.3017197,9297 -23328,O=C(NCc1ccccc1Cl)c1cnccn1,0,0.1796463,17469 -23329,Cc1nc(NC(=O)CSc2nnc3ccccn23)c(Cl)cc1Cl,0,0.2516261,12259 -23364,COc1cc(OC)nc(NC(=O)CCl)n1,0,0.725408,575 -23365,CCN(CC(=O)NC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.18594731,16998 -23381,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.21699351,14661 -23399,CCCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.32072005,8339 -23402,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,0,0.382202,5959 -23409,CN(C(=O)CSc1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,0,0.12397144,21381 -23435,Cc1ccn2cc(CSc3ccccc3)nc2c1,0,0.26736155,11252 -23442,CCCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.11019995,22157 -23454,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C,0,0.15624128,19220 -23501,Cc1ccsc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl,0,0.7696413,365 -23518,O=S(=O)(Nc1cccnc1)c1ccc(Cl)cc1,0,0.26274994,11543 -23535,Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C,0,0.3552418,6923 -23540,COc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22941764,13776 -23554,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1,0,0.15809725,19085 -23584,CC(Sc1nnc(N)s1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10808966,22268 -23618,CC(C)c1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1,0,0.24687776,12558 -23628,Fc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,0,0.5416396,2378 -23630,CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.093076885,22916 -23687,CCCn1c(SCC(=O)c2cc(C)ccc2C)n[nH]c1=O,0,0.23709546,13245 -23692,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1,0,0.09883727,22673 -23727,Cc1c(NC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.19062269,16669 -23733,CC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1,0,0.1268751,21211 -23736,CCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1,0,0.65163714,1109 -23766,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.21313207,14955 -23779,Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.582833,1795 -23787,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.19097024,16646 -23812,COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1O,1,0.91450477,44 -23814,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C)C,0,0.2862615,10148 -23824,Cc1nn(C)c2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.58743334,1750 -23840,Brc1ccc(CN2CCNCC2)s1,0,0.27348354,10872 -23846,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCO)Cc1ccccc1,0,0.15821809,19074 -23859,O=C(Nc1nc2ccc(F)cc2s1)C1CCCO1,0,0.20593296,15523 -23862,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.12652174,21233 -23870,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)C)c1C,0,0.22933622,13785 -23887,O=C(CSc1nnnn1-c1ccccc1)NCc1cccs1,0,0.19084007,16655 -23899,Cc1cccc2nc(CSc3nnc4ccccn34)cn12,0,0.22495244,14089 -23902,CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.2429423,12813 -23927,COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C,0,0.14935601,19737 -23928,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCC(=O)OC,0,0.106557846,22345 -23951,Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1,1,0.6971174,764 -24000,CCCc1cc(=O)[nH]c(SCC(=O)NC)n1,0,0.07263897,23485 -24008,CCNC(=O)NC(=O)C(C)Sc1ccc2c(c1)OCCO2,0,0.087721385,23086 -24020,Cn1c(N/N=C/c2cccs2)cc(=O)n(C)c1=O,0,0.2839869,10276 -24046,CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.26766393,11238 -24083,CCCCOC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.18536377,17046 -24086,CCOc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1,0,0.47203442,3605 -24093,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1,0,0.2339942,13465 -24095,Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.5404661,2395 -24097,O=[N+]([O-])c1cc(Cl)ccc1Sc1cccc2cccnc12,0,0.8551052,127 -24126,O=C(Nc1nnc(-c2ccccc2SCc2ccccc2F)s1)Nc1ccccc1F,0,0.2548882,12054 -24128,CCOc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,0,0.16286553,18748 -24172,NC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.2287973,13832 -24178,CCOc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.27368245,10859 -24210,CN(CC(=O)Nc1nc2ccccc2s1)S(=O)(=O)c1ccc(Br)cc1,0,0.39288768,5630 -24217,CCOc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1,0,0.4119479,5053 -24221,O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1Cc1ccccc1,0,0.6144332,1466 -24227,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.3315442,7886 -24236,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.42474166,4699 -24244,COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1,0,0.42798924,4615 -24252,O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCOCC1,0,0.24929644,12408 -24254,CC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.27527374,10766 -24272,O=C(O)CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O,0,0.6901657,809 -24323,NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1,0,0.7695079,367 -24334,O=C(O)Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.1843065,17128 -24337,O=C1NC(=S)N/C1=C\c1cccc([N+](=O)[O-])c1,0,0.5555755,2174 -24352,CCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,0,0.22514643,14075 -24359,O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.27061203,11054 -24374,C=CCNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.16639659,18492 -24379,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1,0,0.15014061,19675 -24392,CCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.4049403,5241 -24403,COc1ccc(-c2oc(NC(=O)c3ccc(C)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1,0,0.7179078,625 -24411,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.2555404,12009 -24443,Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19618396,16245 -24462,CCCCn1c(SCC(=O)N2CCCCC2C)nc2cc(S(N)(=O)=O)ccc21,0,0.2687933,11160 -24480,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1,0,0.22397289,14166 -24499,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n1,0,0.043208163,23811 -24504,C=CCNC(=O)NC(=O)COC(=O)c1cccnc1SC,0,0.09553212,22814 -24523,O=C(Nc1nccs1)c1cc2c(s1)CCCCC2,0,0.40716496,5167 -24555,CCc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccncc2)cc1,0,0.16916296,18274 -24556,CCCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.39699343,5494 -24559,CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1,0,0.53091544,2558 -24569,CC(=O)Nc1ccc(OCC(=O)c2cc(C)ccc2C)cc1,0,0.24430235,12727 -24653,COc1ccccc1NC(=O)COC(=O)c1cnccn1,0,0.11202406,22058 -24654,O=C(COC(=O)c1cccnc1Cl)c1cccc(Cl)c1,0,0.23229983,13587 -24667,CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C)c1C,0,0.32972875,7957 -24670,Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1cccnc1,0,0.25061712,12305 -24692,COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.18224035,17277 -24720,C/C(N)=C(/C#N)C(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.29845116,9492 -24753,Cc1ccccc1SCC(=O)Nc1cccc(C#N)c1,0,0.22036403,14424 -24758,CC(=O)NCCC(=O)NCc1ccc(F)cc1,0,0.09977916,22633 -24785,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.18560472,17020 -24817,COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1,0,0.59350836,1677 -24822,COc1cc(/C=N/Nc2nc3ccccc3o2)cc(OC)c1O,0,0.7947858,272 -24826,CCC(=O)NC(O)C(=O)c1ccc(C)cc1,0,0.16711116,18447 -24837,Nn1cnc2sc3c(c2c1=O)CCC3,0,0.37276784,6288 -24886,Cn1cnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.14562221,19996 -24906,Oc1ccc(Br)cc1-c1cc(-c2ccco2)[nH]n1,0,0.6165816,1445 -24914,Cc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1C,0,0.34630117,7269 -24924,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCCCC2)c1,0,0.109764285,22181 -24926,COc1ccccc1NC1=NCCS1,0,0.2742667,10827 -24947,COC(=O)c1ccccc1OC(=O)c1cccnc1,0,0.2365406,13292 -24948,O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1,0,0.8746213,92 -24952,Cc1nc2ccccc2n1CC(=O)OCC(=O)NCCc1ccccc1,0,0.14581895,19984 -24955,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1,0,0.22242522,14267 -24960,Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2s1,0,0.3288231,7992 -24969,CC1CN(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)CC(C)O1,0,0.1776147,17618 -24977,O=C(CCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.35204333,7048 -25012,CCOCCCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.16085905,18892 -25022,COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nnc3C)cc2OC)cc1,0,0.36145616,6694 -25114,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F,0,0.07596674,23413 -25122,COc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1,0,0.25397238,12101 -25133,CCCOc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.25230572,12211 -25137,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.47029707,3643 -25138,CCCSc1nsc(N)n1,0,0.23225,13590 -25146,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,0,0.08417638,23187 -25178,O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Br,0,0.29428363,9709 -25180,COc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(OC)c1OC,0,0.4308686,4544 -25182,O=C(NNC1=NCCC1)c1ccc(Br)cc1,0,0.2990267,9453 -25192,CCc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0,0.2545337,12075 -25213,CCOC(=O)c1ccc(N2Cc3ccccc3C2=N)cc1,0,0.3734189,6260 -25221,O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl,0,0.11244588,22030 -25226,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(C)C,0,0.2614745,11629 -25230,CC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37406853,6235 -25284,CCOC(=O)C(Sc1n[nH]c(N)n1)c1ccccc1,0,0.18568477,17016 -25291,Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)O,0,0.29190996,9831 -25296,CC(C)(C)c1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.20126396,15861 -25301,CC1CCCC(NC(=O)COC(=O)COc2ccc(Cl)cc2)C1C,0,0.10443135,22443 -25304,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1O,0,0.09495294,22841 -25314,CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21,0,0.38141844,5994 -25327,CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1C,0,0.21801211,14596 -25330,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(N)=O)n2)n1,0,0.5538106,2209 -25333,O=C(OCc1ccccc1Cl)c1cccnc1Cl,0,0.23762919,13198 -25339,Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2cccc(C)c2)c2ccccc2)cc1,0,0.46249738,3817 -25344,COC(=O)c1sc(S(=O)(=O)N2CCCCC2C(=O)O)c(C(=O)OC)c1C,0,0.15149629,19569 -25355,CCNC(=S)NNC(=O)C1CCCCC1,0,0.14293931,20147 -25360,COc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.22063899,14401 -25376,COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C,0,0.2912557,9856 -25386,COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.1846559,17101 -25397,CC(=O)c1c(C)n(C)c2ccc(O)cc12,0,0.24967963,12380 -25398,CS(=O)(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.24843258,12462 -25402,CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(F)cc1,0,0.19417906,16390 -25410,Nc1nc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)n[nH]1,0,0.33451235,7755 -25412,CC(C)NC(=S)NN(c1ccccc1)c1ccccc1,0,0.43920246,4357 -25416,CCCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.16192727,18817 -25417,CCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.22974476,13758 -25422,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.09681735,22765 -25425,CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(CC)CC,0,0.26064387,11667 -25434,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCO2,0,0.2169233,14672 -25454,Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)c(C)o1,0,0.13422799,20715 -25464,CC(=O)c1sc(NC(=O)c2ccc(F)c(F)c2)nc1C,0,0.23761785,13199 -25476,CCC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.15952216,18989 -25480,COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)ccc1O,0,0.5600406,2098 -25515,CCOC(=O)N1CCN(c2ccccc2O)CC1,0,0.2864969,10136 -25557,CC(C)(C)c1nc2ccccc2[nH]1,0,0.24764112,12499 -25559,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C,0,0.12808527,21141 -25563,CCc1cccc(CC)c1NC(=O)C1SC(=Nc2ccccc2C)C(c2nc3ccccc3s2)=C1N,1,0.78364843,311 -25597,CCOC(=O)c1sc(-c2ccc(F)cc2)cc1N,0,0.4089965,5118 -25598,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)C)c1C,0,0.22755514,13912 -25601,C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2582088,11830 -25602,CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.17450231,17868 -25614,Cc1cccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1,0,0.3929897,5624 -25661,CCCc1nc2c(=O)n(C)c(=O)[nH]c2n1C,0,0.16245008,18783 -25667,CSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1,0,0.44621992,4180 -25674,Cc1cc(/C([O-])=C(/C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1,0,0.31406438,8681 -25681,O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(C(=O)NC2CC2)cc1,0,0.2277625,13898 -25695,O=C(COC(=O)C1=COCCO1)Nc1ccc(Oc2ccccc2)cc1,0,0.17400996,17896 -25715,CC1(C)OC(=O)C(=NNc2ccc(Cl)cc2)C(=O)O1,0,0.40280432,5301 -25717,COC(=O)c1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1,0,0.36795828,6465 -25718,Oc1cccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c1,0,0.48718843,3315 -25725,Cc1oc2c(c1C(=O)NCCO)CCCC2,0,0.21744996,14638 -25729,CCc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)cc1,0,0.17567499,17766 -25761,COc1cc(CN(C)Cc2ccccc2)cc(OC)c1O,0,0.40982717,5100 -25766,CS(=O)(=O)n1nc(-c2ccccc2)nc1N,0,0.082003854,23247 -25770,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1F,0,0.16752215,18404 -25776,Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.3581618,6815 -25791,CC(C)NC(=O)CSCc1c(Cl)cccc1Cl,0,0.08852059,23051 -25799,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.20794979,15373 -25812,CCC(CC)C(=O)N(CCc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,1,0.37101546,6361 -25815,CCC(Sc1nc2ccc(C)cc2[nH]1)C(=O)O,0,0.33180976,7877 -25833,CC(C)(C)C(=O)COC(=O)c1cc2ccccc2cc1O,0,0.30955637,8907 -25836,O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.2162409,14726 -25851,Cc1cccc(NC(=O)N(C)Cc2cccs2)c1,0,0.17135993,18119 -25854,CC(=O)NCCNC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.086362354,23131 -25878,COc1ccc(N2C(=O)CC(Nc3ccc(C)cc3)C2=O)cc1,0,0.33231413,7852 -25879,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.1322313,20870 -25898,O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.05232609,23757 -25901,CC(=O)/C=C1\SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.13084264,20956 -25908,O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.28052416,10463 -25923,CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2O)C1,0,0.22455876,14117 -25925,CCN(c1ccc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)C(C)C,0,0.26978314,11095 -25931,COc1ccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.68414664,855 -25936,CCC(CO)NC(=O)c1cc2c(s1)CCC2,0,0.30908015,8928 -25941,CCOc1ccc(OCCCC(=O)NC2=NCCS2)cc1,0,0.2577528,11847 -25942,CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1,0,0.3177233,8486 -25946,CCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1,0,0.07153547,23504 -25950,O=C1CCC(C(=O)OCc2ccccc2)N1,0,0.12903336,21080 -25977,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C,0,0.2757282,10737 -25980,CCOc1ccc(NC(N)=O)cc1OCC,0,0.21075591,15132 -25989,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)s1,0,0.32352594,8224 -26041,CC(=O)COc1ccccc1OC(=O)c1ccco1,0,0.13468397,20685 -26047,COc1ccc(NCCC#N)cc1,0,0.29960757,9418 -26054,O=C(O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.31574613,8586 -26065,CCC(CC)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19914404,16043 -26093,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.13024935,20996 -26107,CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.123677626,21394 -26118,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1,0,0.13380964,20746 -26122,O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)cc1Cl,0,0.111440405,22091 -26139,O=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br,0,0.3024234,9258 -26151,O=C(CSc1nnnn1-c1ccccc1)NC(=O)NCc1ccco1,0,0.16880098,18307 -26157,CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N,0,0.18332808,17204 -26172,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1F,0,0.15977266,18973 -26175,CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)NC(=S)N1c1ccccc1,0,0.33894074,7577 -26183,COc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.16170555,18836 -26240,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC,0,0.08970713,23019 -26241,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1,0,0.27941328,10526 -26262,Fc1ccc(NC(=S)N/N=C/c2cccc(Br)c2)c(F)c1,0,0.39299187,5623 -26272,CCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.17185788,18080 -26273,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1,0,0.13515784,20653 -26286,Fc1ccccc1NC(=S)N/N=C/c1ccccc1Br,1,0.6390745,1217 -26316,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.15869746,19043 -26325,O=Cc1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.21437818,14868 -26348,Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2275976,13909 -26371,CC1CCC(NC(=O)COc2ccccc2C(N)=O)CC1,0,0.10799602,22272 -26376,COc1cc(NC(=O)CN2c3ccccc3CC2C)cc(OC)c1OC,0,0.47207764,3602 -26394,COc1ccc(CC(=O)NC2=NCCS2)cc1,0,0.27595666,10725 -26411,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.17967859,17467 -26417,CCOC(=O)Nc1cc(C(=O)OC)ccc1C,0,0.18023036,17427 -26422,CC(C)CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.20322058,15738 -26427,NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.15336889,19449 -26476,COc1ccccc1OCc1nc2ccccc2s1,0,0.4928353,3213 -26478,CNS(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.08804715,23071 -26491,COC(=O)CNC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.04935267,23776 -26507,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccc1,0,0.15756874,19126 -26519,CN(C)c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1Br,0,0.42375934,4730 -26527,COc1ccccc1N=c1sc2ccccc2n1C,0,0.57617855,1868 -26529,O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccc(Cl)cc1,0,0.295258,9661 -26535,CNC(=S)Nc1ccc(OC)cc1,0,0.3496799,7129 -26537,N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)o1,0,0.22795604,13887 -26568,CC1CC(Nc2cccc(O)c2)=CC(=O)O1,0,0.23551585,13360 -26606,N#CC1=C2Nc3ccccc3N2C(=O)NC1(c1ccccc1)C(F)(F)F,0,0.62964547,1302 -26618,CCn1ncc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.539018,2412 -26623,Cc1ccc(-n2[nH]c(C)c(C=NC34CN5CN(CN(C5)C3)C4)c2=O)cc1C,0,0.46133,3842 -26624,C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O,0,0.45113003,4081 -26647,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.30875748,8943 -26654,CCc1cc(=O)n2c([nH]c3ccccc32)c1C#N,0,0.59598666,1651 -26682,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])c1,1,0.36526623,6563 -26685,COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.43402183,4474 -26707,O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17600825,17743 -26713,CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,0,0.30112675,9328 -26726,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.61274934,1490 -26734,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.18066262,17400 -26742,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C)c2)CC1,0,0.24985878,12363 -26744,COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O,0,0.70873153,690 -26756,CC(CN(C(N)=O)c1ccccc1O)C(=O)O,0,0.2864578,10138 -26770,Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2CC(C)C)c1C,0,0.40720078,5165 -26782,CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1,0,0.31846213,8454 -26785,Cc1occc1C(=O)NNC(=S)NCC(C)C,0,0.30320975,9218 -26791,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC,0,0.22427002,14142 -26794,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.3891699,5726 -26820,COC(=O)c1onc(-c2ccccc2)c1C(=O)OC,0,0.26442945,11422 -26825,Cc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1,0,0.40794075,5150 -26838,CC[C@@H](C(=O)n1nc(C)cc1C)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.28202838,10379 -26847,O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccccc1,0,0.82053155,194 -26849,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.4028599,5299 -26850,CCOc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1,0,0.6612358,1027 -26866,Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.5606243,2090 -26879,CCc1ccc(C(C)NC(=O)/C(C#N)=C\c2cn[nH]c2-c2ccccc2)cc1,0,0.66689926,981 -26904,COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.22744904,13917 -26938,CCCCCCCCCCCC(=O)N/N=C/c1ccco1,0,0.39383715,5595 -26939,CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.26964658,11104 -26942,O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.33563748,7709 -26961,NS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.3928183,5633 -26981,Cc1c(/C=C2\CCC/C(=C\c3cnn(C)c3C)C2=O)cnn1C,0,0.730741,556 -26997,CCn1ncc(/C=C2\CCC/C(=C\c3cnn(CC)c3C)C2=O)c1C,0,0.7425726,494 -27008,Oc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1,0,0.7460262,474 -27011,Cc1cccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1,0,0.51888907,2756 -27018,CCOC(=O)c1cc(C(=O)OCC)c2cccc(C)n2c1=O,0,0.28105912,10431 -27021,CC(NS(=O)(=O)c1ccccc1)C1COc2ccccc2O1,0,0.24233043,12867 -27028,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1,0,0.45571682,3983 -27053,COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1,0,0.30212766,9272 -27073,Cc1nn(CCC(=O)NNC(=S)NCC(C)C)c(C)c1Br,1,0.19897115,16056 -27077,Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21,0,0.46248922,3818 -27079,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1,0,0.091854565,22948 -27098,CCCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1,0,0.27474305,10803 -27100,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1,0,0.22006115,14453 -27128,CCc1c(C(=O)NNC(=S)NCC(C)C)csc1C,0,0.29421982,9714 -27157,O=C(NCc1ccco1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.19928572,16033 -27175,CC1CC(Nc2ccccc2)=CC(=O)O1,0,0.2651205,11378 -27188,COc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O,0,0.26922938,11130 -27196,C=CCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCCC,0,0.17793587,17586 -27199,CC12CCC(C(=O)N(NC(=O)c3cc(Cl)ccc3O)C1=O)C2(C)C,0,0.36567625,6554 -27201,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1,0,0.24896693,12417 -27204,CCOC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.6256854,1339 -27217,Cc1nn(C)c(Oc2ccccc2)c1[N+](=O)[O-],0,0.36601946,6543 -27230,O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1,0,0.39315557,5617 -27233,COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1,0,0.30876273,8941 -27240,CCn1cc(C(=O)NC(=S)Nc2cccc(O)c2)cn1,0,0.4231569,4754 -27288,Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)c1,0,0.3055017,9099 -27295,CNC(=S)NNC(=O)Cn1ccc(C)n1,0,0.41948417,4855 -27298,COC(=O)c1ccccc1NC(=S)NC(=O)C1CC1,0,0.3055426,9096 -27312,COc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.26181427,11605 -27353,CCC(C)(C)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.3082792,8964 -27360,CC1CN(C(=O)c2c([N+](=O)[O-])cnn2C)CC(C)O1,0,0.26145756,11631 -27371,CNc1nc(C)c(C(=O)c2ccc(Cl)cc2)s1,0,0.4209213,4817 -27405,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1,0,0.35945684,6766 -27406,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(C)s1,0,0.56867087,1971 -27426,COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COCC(F)(F)C(F)F)c3)c3ccccc3n2)c(OC)c1,0,0.6867536,830 -27463,Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1,0,0.7633786,390 -27476,CCOc1nnc(C)c2c(C)n(-c3cccc(Cl)c3)nc12,0,0.48607486,3344 -27478,C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1,0,0.49466068,3180 -27488,CCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.24598108,12620 -27490,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.3286208,8001 -27503,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(OC(F)F)c1,0,0.3481564,7189 -27504,Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1,0,0.37111178,6354 -27514,COc1ccc(OCc2ccc(C(=O)NN)cc2)cc1,0,0.257972,11840 -27520,COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1OC,0,0.49983007,3086 -27523,CCOC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O,0,0.21266185,14985 -27552,COCCn1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C,0,0.40513104,5235 -27555,CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1,0,0.4621119,3823 -27563,CCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)ccc2OC)c1,1,0.7930493,280 -27568,CCCCCCC(=O)NN1CCN(C)CC1,0,0.21407236,14891 -27570,CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CCC3)c2ccccc21,0,0.4867259,3330 -27585,COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1,0,0.38425606,5905 -27600,Clc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl,0,0.21622553,14727 -27603,CCc1ccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c(Br)c1,0,0.3790947,6077 -27620,Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1,0,0.34417355,7355 -27627,Cc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.2405323,12979 -27658,CCn1cc(Br)c(C(=O)NN)n1,0,0.45869467,3907 -27672,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.29256785,9799 -27679,Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-],0,0.29937348,9430 -27680,CCOC(=O)C1=C(c2ccccc2)NC(SCC(N)=O)=C(C#N)C1c1cccnc1,0,0.4796555,3469 -27693,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(C)C,0,0.21506573,14804 -27694,Cc1nn(C)cc1/C=N\NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1,0,0.50186956,3052 -27698,Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccco3)c3ccccc3n2)cc1C,0,0.89213455,70 -27706,CCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,0,0.59781253,1637 -27711,CC(C)CNC(=S)NC1CCCC1,0,0.33209231,7865 -27754,Cc1c(Cl)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.25813165,11833 -27755,N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1,0,0.7564692,423 -27762,CCc1ccc(-c2nc(NC(=S)NC(=O)c3cccs3)sc2C)cc1,0,0.51456547,2839 -27764,CCC(NC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1)c1ccc(C(C)C)cc1,0,0.3130731,8726 -27776,Cc1c(C=Nc2ccc(F)cc2)c(O)n(CCc2ccccc2)c(=O)c1C#N,0,0.39617732,5514 -27811,CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.20891863,15290 -27853,CC(=O)c1cccc(NC(=S)NC(=O)CC(C)C)c1,0,0.254497,12078 -27857,CCOC(=O)COc1ccc(C)cc1-c1ccno1,0,0.26873934,11169 -27888,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)c(OC)c2)cc1OC,0,0.66693795,980 -27892,Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.3404059,7510 -27908,CCn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1Cl,0,0.35944647,6767 -27912,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccccc2Cl)n1,0,0.6888498,818 -27930,CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)NC(c1ccc(OC)cc1)NC3=O,0,0.6283553,1318 -27935,C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1,0,0.19790722,16125 -27947,COc1ccc(N=C2S/C(=C\c3ccco3)C(=O)N2CC(C)C)cc1,0,0.761141,400 -27960,CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(F)cc1,0,0.46927366,3678 -27967,Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,0,0.1910827,16638 -27971,Cc1cccc(NC(=O)C(c2cccc([N+](=O)[O-])c2)N2CCCCC2)c1,0,0.25111645,12275 -27992,O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Br)cc2)c1)c1ccco1,0,0.428659,4591 -27995,Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1,0,0.56283826,2060 -28002,O=C1CC(c2ccccc2)N1c1ccccc1,0,0.24176301,12896 -28013,CNC(=S)NNC(=O)Cc1ccc(OC)c(OC)c1,0,0.39531454,5540 -28021,Cc1ccc(OCC(=O)NN=C2c3ccccc3-c3ccccc32)cc1,0,0.5690295,1968 -28023,COc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC,0,0.39185303,5666 -28031,Cc1c(NC(=O)CSc2nnc(C(C)Oc3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.11233421,22034 -28035,CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2O1,0,0.43969488,4344 -28044,CCn1ncc(/C=C/C(=O)Nc2c(C)nn(CC)c2C)c1C,0,0.62311804,1361 -28048,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2cccc(C)c2)n1,0,0.7227534,595 -28052,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,0,0.36639884,6527 -28059,C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)C(C)C)c1,0,0.27296698,10905 -28063,O=C1N=C2SCCN2/C1=C\c1ccccc1Cl,0,0.48017752,3457 -28071,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12153753,21518 -28092,CCCCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S,0,0.2811374,10428 -28108,COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1,0,0.63182425,1277 -28118,COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.34334356,7384 -28120,CCn1cc(/C=C/C(=O)NCc2c(C)nn(C)c2C)cn1,0,0.3431718,7392 -28126,COc1ccccc1NC(=S)NNC(=O)c1nn(C)cc1Cl,0,0.36247438,6654 -28127,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)cc1,0,0.35744378,6839 -28147,CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.13684241,20545 -28192,Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)cc1,0,0.23039809,13713 -28194,COc1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc(OC)c1OC,0,0.39773223,5474 -28198,CN(C)C(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.76211154,395 -28211,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc1COC(C)=O,0,0.57134265,1935 -28214,COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc(C)cc2)cc1,0,0.54406506,2335 -28237,COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1,0,0.6914738,802 -28244,Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCCC1,0,0.21456128,14848 -28248,CC(C)(C)OC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21,0,0.17552106,17775 -28276,CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.34062883,7502 -28299,CN1CCN(NC(=O)c2ccccc2F)CC1,0,0.22427627,14140 -28310,Cc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1,0,0.38535303,5861 -28380,CCOC(=O)CC(=O)CSc1nc2c(C)c(C)ccc2cc1C,0,0.48748246,3309 -28386,CC1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1,0,0.041440222,23819 -28400,Cc1cccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.67607045,910 -28420,Clc1cccc(NCc2nnc(SCc3ccccc3Cl)o2)c1,0,0.30592138,9078 -28437,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.17880572,17536 -28455,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1,0,0.18813136,16839 -28456,Cc1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1,0,0.19976759,15992 -28512,COc1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1,0,0.29548863,9650 -28544,CC(C)(C)c1ccc(OCCNC(=O)c2ncn[nH]2)cc1,0,0.18716338,16912 -28560,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.05991414,23693 -28580,CCOC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1,0,0.2641725,11450 -28581,COCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15546705,19277 -28584,COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCCC1,0,0.12326629,21417 -28586,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.3588704,6790 -28630,CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1,0,0.120358385,21574 -28652,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(O)c2)C1,0,0.76466936,387 -28663,COC(=O)c1nc(NC(=O)c2ccccc2Cl)n[nH]1,0,0.25412744,12094 -28664,Cc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.059314884,23702 -28673,COC(=O)c1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.117974155,21697 -28685,CCSC(=O)N(CC)CC(=O)Nc1c(CC)cccc1CC,0,0.16348054,18710 -28687,Cc1nc2ccccc2n1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.768896,371 -28688,O=C(NC1CC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.40003937,5392 -28694,N=C1C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1Cc1ccc(Cl)cc1,0,0.42268226,4770 -28740,Cc1cccn2c(=O)c(C=NCCO)c(NCc3ccco3)nc12,0,0.34784785,7202 -28764,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12,0,0.5588182,2120 -28779,C=CCc1cc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)o2)cc(OC)c1O,0,0.3600567,6741 -28784,Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.3351594,7727 -28834,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1,0,0.2876187,10067 -28850,Cn1c(=O)c2c(=O)cc(NNC(=O)C(C)(C)C)[nH]c2n(C)c1=O,0,0.25042287,12318 -28877,CC(=O)Nc1ccc(C(=O)O)cc1,0,0.12448039,21344 -28901,[O-][N+](=Nc1ccccc1)c1ccccc1,0,0.37935314,6065 -28905,O=C1c2c(O)cccc2Cc2cccc(O)c21,0,0.65192914,1104 -28920,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0,0.25065154,12301 -28932,CC(=O)Nc1ccccc1,0,0.28013262,10486 -28947,O=C(O)CCCCC(=O)O,0,0.17432423,17879 -28950,NC(N)=O,0,0.30794567,8978 -28957,C/C=C/C=C/C(=O)O,0,0.36756477,6479 -28968,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,0,0.74300754,492 -28996,OCc1ccccc1,0,0.28515175,10208 -29014,N#CC1=C(SCC(N)=O)NC2=C(C(=O)c3ccccc32)C1c1ccc(Cl)cc1,0,0.7741788,353 -29040,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1,1,0.6588894,1044 -29044,COc1ccc(NC(=O)CCSc2cc(C)c3ccccc3n2)cc1,0,0.5363299,2462 -29050,CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S,0,0.30769303,8993 -29064,Cn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S,0,0.13974983,20349 -29073,CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C,0,0.5037098,3019 -29076,O=C(c1ccccc1)c1sc(N2CCCCCC2)nc1-c1ccccc1,0,0.56153643,2082 -29077,[2H]c1c([2H])c([2H])c(C(=O)c2sc(N3CCCCCC3)nc2-c2ccccc2)c([2H])c1[2H],0,0.5147931,2834 -29078,CN(C(N)=S)c1ccccc1,0,0.24876226,12436 -29079,O=C(Cn1ccsc1=NC(=O)C(F)(F)F)c1ccccc1,0,0.24941723,12401 -29082,CNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.31303817,8728 -29085,CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.2629353,11536 -29088,CCn1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)n1,0,0.080579415,23293 -29096,COc1ccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)cc1OC,0,0.20060067,15917 -29097,CCCCCCC/C(C)=N/NC(=O)CC(=O)NCCc1ccccc1,0,0.18478997,17090 -29158,Cc1ccc(-n2c(-c3cc(C)n(C)n3)n[nH]c2=S)cc1,0,0.27637866,10703 -29178,COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1,0,0.642807,1189 -29186,O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1Br,0,0.57446605,1895 -29194,CCOC(=O)c1sc(N)nc1C(C)(C)C,0,0.17883936,17530 -29215,CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCCO3,0,0.62445813,1353 -29230,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])c1OC,0,0.4180921,4889 -29233,N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1,0,0.46795553,3700 -29235,CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccc(F)cc4)c(C)s3)C(=O)C21,0,0.3430096,7395 -29245,CCCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc(C(=O)OCC)c1C,0,0.43480447,4458 -29261,Cc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-],0,0.20846362,15342 -29264,CC(C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccccc1)S(C)(=O)=O,0,0.371631,6330 -29268,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,0,0.50617844,2978 -29277,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.54652876,2312 -29303,Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.38608608,5840 -29306,C/C(=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1,0,0.30084348,9342 -29310,Cc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1,0,0.60693043,1546 -29312,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.30077714,9345 -29338,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.11103705,22105 -29365,N#CC1=C(N)Oc2ccc3ccc(O)cc3c2C1c1cccnc1,0,0.7829407,314 -29368,COc1ccc2[nH]c(=O)c(COC(=O)c3ccco3)cc2c1,0,0.15667786,19186 -29372,COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(OC)c1OC,0,0.5207145,2722 -29380,Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.41022193,5092 -29407,C=CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,0,0.559666,2103 -29410,Cc1ccc(Cl)cc1NC(=O)N[C@@H](C)C(=O)O,0,0.20583948,15533 -29420,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.27336323,10878 -29432,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccco1,0,0.36167127,6691 -29433,COc1ccc(/C=N/N=C(/N)N[N+](=O)[O-])c(OC)c1,0,0.5457402,2322 -29450,COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1,0,0.2225864,14259 -29459,Cc1ccc2cc(COC(=O)C3CCCO3)c(=O)[nH]c2c1,0,0.1481617,19827 -29464,COc1cccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)c1,0,0.35817203,6814 -29472,Cc1ccc2nc3c(cc2c1)c(NS(=O)(=O)c1ccccc1)nn3CC(C)C,0,0.62578875,1338 -29507,CC(C)Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2,0,0.52038586,2727 -29522,CCCCSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3,0,0.37625837,6164 -29528,CCOC(=O)C1=C(C)NC(=O)NC1,0,0.1779936,17585 -29552,COc1cc(/C=N/N=C2/NC(=O)C(c3ccccc3)S2)ccc1O,0,0.72524697,578 -29564,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1,0,0.28143683,10410 -29566,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.24784519,12488 -29570,Cc1cccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c12,0,0.2117361,15047 -29581,N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12,0,0.38752127,5786 -29587,O=C(NCCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.17016804,18198 -29606,COc1ccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)cc1,0,0.5337413,2509 -29635,O=C(Nc1nccs1)c1cc2c(s1)-c1ccccc1OC2,1,0.5814552,1808 -29672,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.21834302,14573 -29680,Cc1ccccc1NC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.28222167,10371 -29685,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1,0,0.29339802,9764 -29693,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.14358966,20095 -29697,Cc1cccc[n+]1C1C(c2ccccc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1,0,0.3998489,5399 -29702,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.2051409,15593 -29703,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.2539882,12099 -29704,CCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.121035494,21539 -29715,Cc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12,0,0.13499928,20665 -29727,COc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC,0,0.3216784,8303 -29742,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)Nc1cccc(Cl)c1,0,0.3275481,8043 -29744,Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccco1,0,0.26495993,11390 -29748,CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1,1,0.51695347,2789 -29756,COc1cccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.18529762,17050 -29801,Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1,0,0.11167429,22083 -29810,Cc1ccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)cc1,0,0.22451179,14118 -29816,CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1,0,0.41103095,5074 -29836,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccccc1,0,0.27554274,10754 -29842,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1ccccc1Cl,0,0.4667572,3730 -29865,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.30829328,8963 -29887,Cc1cc(Cl)ccc1Oc1nccc(N(C)C)c1C#N,0,0.4959064,3154 -29908,CCCC(=O)c1ccc(-c2ccccc2)cc1,0,0.38944227,5720 -29919,Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1,0,0.3897072,5710 -29934,COc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1,0,0.47183472,3613 -29947,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1)N1CCOCC1,0,0.23563662,13354 -29969,CCOC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1-c1ccccc1,0,0.7251458,579 -29975,O=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.3663561,6530 -29982,CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1,0,0.53798044,2428 -29985,N#Cc1c(-c2ccccc2)ccn(Cc2cccc(Cl)c2)c1=O,0,0.6252162,1345 -29988,O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccccc2)CC1,0,0.21440507,14865 -29991,Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.42290553,4763 -30001,N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccc(F)cc1,0,0.753782,440 -30009,CSc1nc(N)nc(-c2cccs2)c1C#N,0,0.4078032,5151 -30016,CO/N=C(/CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.24354422,12770 -30062,Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1,0,0.4870877,3322 -30076,COc1ccc(C2=C(Oc3cccc(C)c3)c3ccc(OC)cc3S2=O)cc1,0,0.83604026,159 -30094,O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.44489688,4214 -30099,N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2c(Cl)cccc2Cl)c1=O,0,0.6008063,1611 -30110,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2Cl)n1,0,0.63996726,1209 -30119,O=C(/C=C/Nc1ccccc1)c1ccc(Oc2ncccn2)cc1,0,0.62103945,1383 -30123,O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)cc1,0,0.52378106,2679 -30132,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Cl)cc1,0,0.44641778,4172 -30134,O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@@H]1CCCCN13,0,0.23618639,13310 -30149,COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O,0,0.45873147,3906 -30157,Cc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1,0,0.35955176,6760 -30159,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1,0,0.24884519,12430 -30173,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(Cl)cc1,0,0.56980264,1955 -30178,Cc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2OC3)cc1,0,0.6088077,1527 -30181,N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1,0,0.41703796,4922 -30205,Cn1c(Oc2ccc(Cl)cc2)c(C=O)c2ccccc21,0,0.7278361,565 -30228,O=C(c1cccc(Cl)c1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F,0,0.47521788,3543 -30236,Clc1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.69660485,767 -30259,c1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1,0,0.63988185,1212 -30262,FCCCOc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1,0,0.59169436,1701 -30280,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O,0,0.71152294,672 -30304,COc1ccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.12964761,21031 -30306,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1,0,0.5522679,2225 -30319,Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,0,0.57252246,1914 -30321,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(Cl)c1,0,0.4567069,3954 -30327,Cc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1,0,0.3540699,6968 -30333,COc1ccc(/C=C/C(=O)c2ccoc2)cc1,0,0.72195023,598 -30339,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Cl)cc2)c1/C=N/O,0,0.7134523,659 -30348,CC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.5007575,3069 -30363,CCOC(=O)Cn1nc(C)n(-c2ccccc2)c1=O,0,0.1868504,16938 -30377,Cc1cccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12,0,0.66641307,983 -30381,O=C(Nc1c(F)cccc1F)c1ccc(-n2cncn2)nc1,0,0.28138644,10416 -30382,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)cc1,0,0.557767,2142 -30390,Cn1c(Sc2ccccc2Cl)c(C=O)c2ccccc21,0,0.7953424,268 -30393,CCSC1=NC(C)(C)C=C(C)N1,0,0.27642408,10701 -30421,O=C(Nc1ccc(F)cc1)c1ccccc1CC[N+](=O)[O-],0,0.28707704,10098 -30422,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccccc2Cl)n1,0,0.5879261,1746 -30424,COc1ccc(-c2nc(C)ncc2N=Nc2ccccc2)cc1,0,0.5374432,2443 -30439,CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.29919136,9440 -30449,COCCCn1c(SCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc2c1=N,0,0.35589352,6889 -30455,N#Cc1cnn2c1nc(N1CCCCC1)c1ccccc12,0,0.6088873,1524 -30468,O=c1c(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cccn1Cc1ccccc1,0,0.33705372,7654 -30475,CO/N=C/NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.5737315,1904 -30485,Cn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S,0,0.17963299,17470 -30492,CCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.3991123,5422 -30494,Cc1cccc(NC(=O)c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)c1,0,0.383678,5914 -30504,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(Cl)c(Cl)c1,0,0.6628142,1013 -30506,Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl,0,0.5556972,2171 -30509,O=C(Nc1ccccc1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.62127054,1378 -30520,Cc1ccccc1OC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.3251269,8152 -30523,Cc1cc(C)c2c(-n3cccc3)nn(C)c2n1,0,0.3558066,6899 -30526,COC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.41567466,4958 -30530,Cc1cc(Br)cn2ccnc12,0,0.2467235,12571 -30540,Nc1c(-c2ccc(Cl)cc2)cnc2ncnn12,0,0.54254717,2359 -30546,O=C(c1cccn(Cc2cccc(Cl)c2)c1=O)N1CCOCC1,0,0.15705648,19163 -30562,O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12,1,0.39758763,5477 -30567,O=C1c2cnc3nc(SCc4cccc(Cl)c4)nn3c2CC2c3ccccc3CCN12,1,0.41381362,5001 -30570,O=C(NNC1=NCCCCC1)c1ccccc1,0,0.28040063,10468 -30580,O=C1CCN(C(=O)Nc2cccc(Cl)c2)N1,0,0.18391259,17158 -30602,Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1,0,0.2575806,11859 -30609,O=C(Cn1c(C(F)(F)F)nc2ccccc21)Oc1cccc(C(F)(F)F)c1,0,0.40254244,5311 -30611,Cc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,0,0.31302586,8730 -30619,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2)cc1,0,0.18895078,16778 -30633,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1,0,0.6604687,1034 -30653,O=c1c(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cccn1Cc1ccccc1,0,0.29391894,9730 -30688,CCCCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21,0,0.36092043,6710 -30701,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc(F)c1,0,0.15028286,19661 -30718,COCCCNC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.23619439,13309 -30729,CC1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC(C)O1,0,0.49002495,3261 -30741,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccco1,0,0.22779147,13896 -30755,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1,0,0.61131734,1502 -30796,NNC(=O)CNC(=O)c1cccc(Br)c1,0,0.23646246,13295 -30804,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2,0,0.13649076,20568 -30823,O=C1NC(=Nc2cccc(Cl)c2)SC1Cc1cccc(Cl)c1Cl,0,0.60604477,1560 -30824,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(OC)cc2)cc1,0,0.6469281,1154 -30843,CC/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.17717685,17656 -30847,COc1ccc(C(=S)Nc2ccccc2)cc1,0,0.40916365,5112 -30851,CN(C)c1ccc(C2NCC(CCl)O2)cc1,0,0.7856589,306 -30862,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(C)cc2)cc1,0,0.22029352,14430 -30864,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1,1,0.67451423,921 -30869,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccccc2)cc1,0,0.5650026,2036 -30873,N/C(CN1CCCC1=O)=N\OC(=O)c1ccccc1Cl,0,0.1345866,20692 -30911,Cc1ccc(/C=N/NC(=O)Cn2cnc3ccccc32)o1,0,0.6612983,1025 -30914,Cc1cnn(-c2cc(N/N=C/c3ccccc3F)ncn2)c1,0,0.67847073,894 -30919,C=CCn1c(C(C)NC(=O)c2ccccc2)n[nH]c1=S,0,0.14210345,20207 -30931,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCC(C)CC1,0,0.1798973,17451 -30943,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCCCn3ccnc3)c2c1,0,0.45642173,3967 -30947,COc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12,0,0.65068555,1118 -30977,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C,0,0.21632853,14717 -31005,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1CCCCC1,0,0.15503544,19319 -31025,CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.53614646,2465 -31026,COc1ccc(/C=N/NC(=O)c2nonc2C)cc1,0,0.63387024,1256 -31031,CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1,0,0.62756324,1325 -31042,O=C(NCCN1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.26009324,11707 -31049,CCN(CCNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,0,0.55781466,2141 -31051,COc1ccc(-c2c(C)oc3ccc(C)cc23)cc1,0,0.6879141,824 -31065,CCC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.12991734,21015 -31066,Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.20886543,15294 -31091,O=C(Cc1ccccc1)NNC(=O)c1cccs1,0,0.23283362,13552 -31110,COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC,0,0.29545665,9652 -31128,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl,0,0.7604611,404 -31131,COc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC,0,0.3971286,5489 -31136,c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,0,0.56562907,2029 -31140,COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1,0,0.22365566,14189 -31163,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc(F)cc1,0,0.381393,5995 -31164,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(F)(F)OC(F)(F)F)C1,0,0.4475614,4153 -31179,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C,0,0.22918892,13801 -31183,COc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1,0,0.1691473,18276 -31190,Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1,0,0.44432133,4227 -31199,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)ccc21,0,0.4457586,4190 -31200,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C,0,0.2459188,12626 -31223,COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)n(-c5ccc(C)cc5)nnc4c23)cc1,0,0.3980222,5458 -31224,CCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,1,0.15623114,19221 -31226,CCOc1cc(CNc2ccc(OC)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.4469709,4160 -31232,O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl,1,0.22032653,14427 -31241,Cc1cnn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c1,1,0.33597952,7700 -31293,C/C(=N/OC(=O)c1ccc(C)cc1)c1cccs1,0,0.3272801,8053 -31331,COc1ccccc1/C=N/NC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4276485,4622 -31345,Cc1cc([N+](=O)[O-])nn1Cc1ccccc1F,0,0.24125916,12927 -31366,CCc1c(O)nc2sc3ccccc3n2c1=O,0,0.46400002,3781 -31375,COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.3322672,7858 -31395,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccc(Cl)cc1Cl,0,0.54345846,2341 -31407,COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O,0,0.57394046,1902 -31425,CCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.18833035,16823 -31436,O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1,0,0.27849197,10574 -31449,CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.7384837,518 -31452,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21,0,0.44034457,4328 -31460,Cc1ccc(-n2cnc(=O)c3cccnc32)cc1,0,0.37226158,6301 -31469,Cc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1,0,0.700907,742 -31489,CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CCOC,0,0.3026402,9248 -31491,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C)c4)cc3n2)s1,0,0.8173513,205 -31499,CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OCC,0,0.40531802,5227 -31513,CCOc1c2ccc(C(=O)N[C@H](C)C3CCCCC3)cc2nn1CC,0,0.21086863,15119 -31528,CCNC(=S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12,0,0.5347392,2491 -31538,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)c1ccccc1Cl,0,0.21470633,14839 -31551,O=C(CCC(=O)NNC(=O)COc1ccccc1)NCc1ccccc1,0,0.17718819,17655 -31562,CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12,0,0.17990732,17450 -31563,COc1cc(OC)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br,0,0.6793703,887 -31586,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Cl)cc1)OCO2,0,0.37321034,6271 -31599,CCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC,0,0.4058145,5207 -31628,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.5228447,2696 -31629,C=CCOc1c2ccc(C(=O)N(CC)c3ccc(OC)cc3)cc2nn1C,0,0.63252705,1270 -31647,CCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O,0,0.48200467,3423 -31675,COc1ccc(NC(=O)c2ccccn2)cc1,0,0.3143566,8659 -31714,O=C(NCCCCc1ccccc1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.38860184,5742 -31718,O=C(NCCc1cccs1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.36052006,6723 -31719,O=C(NCCCCc1ccccc1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.4070401,5172 -31741,COCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.045810103,23795 -31743,COCCNC(=O)c1c(CSc2ccc(F)cc2)noc1C(=O)NCc1ccccc1,0,0.13211037,20880 -31751,O=[N+]([O-])c1cc2c(cc1/C=N/n1c(-c3ccccc3)n[nH]c1=S)OCO2,0,0.24033333,12996 -31756,Cn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1,1,0.6700293,966 -31762,COc1ccc(/C=N\NC(=O)c2sc(N)nc2C)cc1OC,0,0.37185833,6320 -31769,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.100121945,22621 -31795,O=C(NCC1CCCO1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.036588967,23829 -31807,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.53614527,2466 -31824,CCCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.058246527,23708 -31846,C=CCNC(=O)c1onc(CSc2cccc(OCC)c2)c1C(=O)O,0,0.09499026,22840 -31863,CCCCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O,0,0.08789334,23077 -31866,O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cccc(Cl)c2c1Cl,0,0.75011593,451 -31867,Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2C)C1=O,0,0.27985287,10501 -31870,O=C(CSCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1,0,0.116375,21803 -31880,CCCn1nc2cc(C(=O)NCc3ccc(C)cc3)ccc2c1OCC,0,0.39968577,5407 -31885,O=C(NCC1CCCO1)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.054712746,23737 -31908,CCCn1nc2cc(C(=O)NCc3ccccc3OC)ccc2c1OCC,0,0.28404918,10273 -31938,O=C1CC(c2cccc(Cl)c2)c2cc3c(cc2N1)CCC3,0,0.67642534,906 -31957,COc1ccc(CC(=S)N2CCOCC2)cc1,0,0.23885204,13097 -31960,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1cccnc1,0,0.22418281,14148 -31963,CCC(CO)Nc1ccc([N+](=O)[O-])c2cccnc12,0,0.50703657,2961 -31972,Cc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1,0,0.21425034,14880 -31977,CCc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2c(C)c(C)sc2n1,0,0.4113644,5068 -31978,Cc1ccc(C)c(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.26851815,11182 -31984,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c1,1,0.21133564,15076 -32028,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)n2)c1,0,0.39201227,5662 -32070,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.43513784,4450 -32085,Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.2619661,11594 -32092,Cc1ccc2nc(C3CCCN(C(=S)Nc4cccc(C)c4C)C3)[nH]c2c1,0,0.33435935,7759 -32108,C=CCNc1nnc(Cl)c2ccccc12,0,0.40370387,5271 -32133,Cc1cccc(Nc2ncccc2C(=O)NCc2cccs2)c1C,0,0.25838712,11823 -32177,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1,0,0.19678949,16206 -32193,COC(=O)C(C)N(C#N)c1nc(C)cc(C)n1,0,0.31057677,8853 -32198,C=CCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3,0,0.5136174,2853 -32204,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc(N)cc2)cc1OC,0,0.20101802,15875 -32228,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C,0,0.18428165,17130 -32306,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.15721613,19147 -32332,Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.15649357,19200 -32339,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCCO,0,0.13234127,20860 -32352,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.25529954,12028 -32361,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccccc1,0,0.11278421,22011 -32396,CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1,0,0.33517164,7726 -32401,Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2,0,0.7377633,519 -32409,CC(=O)c1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.22437587,14128 -32414,Clc1ccc(CN2CCCCCCC2)cc1Cl,0,0.26322907,11511 -32418,CC(C)CC(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.116985485,21754 -32443,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2,1,0.1841812,17138 -32456,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2cccc(C)c2)cc1,0,0.26108524,11646 -32477,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1c(C)cccc1C,0,0.22809401,13877 -32513,COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C,0,0.3528526,7021 -32525,Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.32294324,8251 -32527,CC(/C=N\NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1,0,0.74183744,498 -32541,CCCOc1ccc(-c2cnc(N)s2)cc1,0,0.33024985,7934 -32551,Cc1ccccc1Cn1c([N+](=O)[O-])cnc1C,0,0.34993458,7124 -32558,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1,0,0.24333172,12784 -32559,O=C(/C=C/c1ccc(Cl)cc1)NCCN1CCOCC1,0,0.4123704,5041 -32562,O=C(Cc1ccc(Cl)cc1)NCCCn1ccnc1,0,0.2387503,13109 -32568,Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.16173668,18835 -32603,COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.64708203,1152 -32618,CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl,0,0.2497363,12375 -32628,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1,0,0.10870247,22242 -32630,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1,0,0.15382573,19407 -32631,CCOC(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.4281705,4609 -32645,Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-],0,0.36614227,6542 -32663,O=C(Nc1cccc(Cl)c1)NC1(C(=O)NCc2cccs2)CCCCC1,0,0.15304893,19476 -32666,Cc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccccc3)[nH]c2cc1C,0,0.49422368,3183 -32714,COc1ccccc1NC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.39651418,5507 -32724,CCc1ccc(C(C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1,0,0.26709986,11264 -32725,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C(C)C)cc1,0,0.20822191,15355 -32733,CCn1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.060836494,23680 -32740,N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2,0,0.7841509,309 -32752,CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.05150922,23760 -32754,O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl,0,0.3555004,6910 -32761,CCCOc1ccc(OCCNC2CCCC2)cc1,0,0.37661117,6157 -32770,COc1ccc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc1,0,0.73126364,551 -32783,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1,0,0.6626035,1015 -32798,NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.23678282,13272 -32802,COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC,0,0.8067637,232 -32826,COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1,0,0.5406531,2394 -32834,C=CCNC(=S)NNC(=O)c1cccc2ccccc12,0,0.44347477,4251 -32841,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1,0,0.2102935,15182 -32856,CCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.17772722,17605 -32876,COc1ccccc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.38741612,5792 -32884,CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2,0,0.28172797,10396 -32896,Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1,0,0.7694167,369 -32912,CCOC(=O)/C(C#N)=C\c1ccc(CC)s1,0,0.54169875,2375 -32955,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,0,0.43979114,4342 -32970,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.14637505,19944 -32989,COc1ccccc1NC(=O)C(=O)N1N=C(C(C)C)CC1(O)C(F)(F)F,0,0.23665144,13283 -32992,CCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F,0,0.34727702,7219 -33009,COc1ccc(C2(CNC(=O)/C=C\c3ccco3)CCCC2)cc1OC,0,0.5747713,1886 -33015,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccccc1C,0,0.46755165,3710 -33044,CCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1,0,0.4866053,3334 -33054,COc1ccc(CC(=O)NNC(=O)c2ccoc2C)cc1OC,0,0.290671,9898 -33090,CCc1cccc2c(SC(C)C(=O)NCC3CCCO3)nc(-c3ccccc3)nc12,0,0.21568462,14770 -33101,CCCCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.34157225,7458 -33106,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.13762262,20495 -33155,O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.5055667,2989 -33166,O=[N+]([O-])c1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1,0,0.78188163,319 -33168,Cc1cc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c(C)c1,0,0.30624756,9061 -33170,Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1,0,0.20006633,15974 -33171,O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1,0,0.12865156,21097 -33179,CC(C)OC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1,0,0.5230368,2691 -33202,O=Cc1nc(-c2ccccc2Cl)n2ccccc12,0,0.6011097,1607 -33208,COc1ccc(N=C2S/C(=C\c3cc(C)n(C)c3C)C(=O)N2CC(C)C)cc1,0,0.61724305,1435 -33235,C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O,0,0.5285127,2595 -33237,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cc(C)ccn2)cc1,0,0.5135913,2855 -33257,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.6251106,1348 -33285,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1,0,0.16330452,18722 -33320,O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc2c(c1)OCCO2,0,0.607455,1537 -33356,CC(=O)OC1COC(N2CCc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O,0,0.22337776,14203 -33361,COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.38193002,5971 -33368,CC(C)C1S/C(=N/N=C/c2cccs2)NC1=O,0,0.35586724,6892 -33372,CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCC3)c12,0,0.37516266,6209 -33374,Cc1cc(C)cc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.5503105,2253 -33379,CCC(COC(=O)Nc1ccc(Cl)cc1)N1C(=O)CSC1c1ccc(C)cc1,0,0.27485034,10795 -33385,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21,0,0.3554222,6915 -33394,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1,0,0.1771717,17657 -33413,CC(Oc1ccc(F)cc1F)C(=O)/C=C/N(C)C,0,0.23597294,13324 -33447,CCCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.66068006,1030 -33472,O=C1c2ccccc2C(=O)N1CCc1csc(-c2cccc(F)c2)n1,0,0.34067667,7500 -33479,N#C/C(=C/c1cccc(C(F)(F)F)c1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.48338026,3395 -33503,Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1,0,0.8414936,145 -33507,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.155476,19272 -33519,COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O,0,0.35701638,6851 -33526,Cc1nnsc1Sc1cccc(C(F)(F)F)c1,0,0.30802137,8974 -33533,CCOC(=O)C(C)Sc1snnc1C,0,0.27063152,11052 -33539,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1,0,0.2451283,12678 -33541,CCOC(=O)C(=CNc1cc(C)ccc1C)C(=O)OCC,0,0.33530873,7721 -33546,FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1,0,0.16446489,18647 -33555,CSc1nc(Sc2ccc(Cl)cc2)c2ccccc2n1,0,0.7078135,692 -33567,Cc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1,0,0.26030192,11696 -33583,CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.36733338,6492 -33586,O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.23679407,13270 -33590,CCCn1nnnc1-c1ccc(Cl)cc1,0,0.2498595,12362 -33607,CCOC(=O)CC1COc2ccccc2N1C(=O)c1ccc(C)cc1,0,0.25542104,12020 -33640,Clc1cccc(CON/C=N/c2ncnc3sccc23)c1,0,0.29127088,9854 -33656,CCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.18701532,16927 -33659,COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CCC2,0,0.26178056,11609 -33668,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC(C)CC,0,0.30139807,9315 -33673,C/C(=N/OC(=O)c1cccc(Cl)c1)c1nccs1,0,0.24270828,12835 -33688,COc1cnc(SCc2ccc(Cl)cc2Cl)nc1Cl,0,0.37966263,6052 -33702,CCCn1nnnc1-c1cccc(Cl)c1,0,0.22234337,14273 -33714,CCCn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.28801572,10041 -33736,O=C(Nc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,0,0.33454123,7753 -33737,CCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1,0,0.15027918,19662 -33779,Cc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.21020441,15190 -33791,Brc1ccc(-c2nnc3c4ccccc4nc(N4CCOCC4)n23)cc1,0,0.51273566,2870 -33792,Cc1cccc(-n2ncc(C#N)c2-n2cccc2)c1,0,0.4383164,4382 -33805,Cc1ccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.2407522,12964 -33811,Clc1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1,0,0.7180168,623 -33838,COC(=O)Cc1c(O)ccn(Cc2ccccc2OC)c1=O,0,0.12871175,21094 -33856,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.5388526,2413 -33907,O=S(Cc1ccccc1)CC(O)(c1ccccc1)c1ccccc1,0,0.46720678,3721 -33913,Cc1ccccc1C(=O)c1c[nH]c(C(N)=O)c1,0,0.33381748,7788 -33916,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.14855844,19798 -33918,CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21,0,0.23331003,13515 -33924,COc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.37764305,6122 -33925,Cc1ccc(CCNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,0,0.27766094,10634 -33971,COc1ccc(NC(=O)OC(CN2CCCCC2)C(F)(F)F)cc1,0,0.20088066,15889 -33974,COc1ccccc1NC(=O)c1nn(-c2ccccc2)ccc1=O,0,0.3839793,5911 -33980,COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1C,0,0.56994855,1953 -33986,CCNC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1,0,0.15765263,19120 -33995,O=C(c1ccc(Br)cc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1,0,0.54348576,2340 -34007,O=S1(=O)CCN(CCc2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.4179771,4893 -34024,CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C,0,0.3324388,7843 -34041,CCOC(=O)c1c(-c2ccccc2)nc2c(C)cccn12,0,0.43754557,4403 -34046,CC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.17216575,18052 -34051,O=C(c1cnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl,0,0.580794,1813 -34060,O=C(NCc1ccccc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.35260907,7027 -34065,Cc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.37074935,6372 -34083,COc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,0,0.4833104,3396 -34102,N#CCC(=N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2611055,11645 -34136,Cn1c(CS(=O)Cc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1,0,0.059756964,23697 -34142,COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.64987946,1125 -34149,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.5255953,2644 -34162,Fc1ccccc1-c1nnc2c3ccccc3nc(N3CCOCC3)n12,0,0.45779794,3924 -34171,COC(=O)c1sc2ncccc2c1OCc1ccccc1Cl,0,0.5669278,2003 -34175,COC(=O)CC(NS(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.16576488,18551 -34187,O=C(O)CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.16246912,18781 -34189,O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O,0,0.67283124,935 -34197,COc1ccc(S(=O)(=O)N2CC3CCCN3c3cc(C(F)(F)F)ccc32)cc1,0,0.427867,4616 -34222,Cc1ccc(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)cc1,0,0.14491403,20027 -34229,Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1,0,0.54204094,2371 -34243,COc1ccc(C(=O)OCC2CC(c3ccccc3)N(C)O2)cc1,0,0.11898521,21646 -34251,CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)o1,0,0.34925583,7144 -34280,Cc1onc(-c2ccccc2Cl)c1C(=O)N/N=C(\N)COc1ccc(Cl)cc1,0,0.46108916,3845 -34307,C/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1C,0,0.51642376,2794 -34328,O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl,0,0.31827152,8463 -34329,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(F)cc1,0,0.6019137,1599 -34364,O=C(ON=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.3628803,6638 -34372,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl,0,0.2613972,11635 -34377,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1,0,0.14542285,20004 -34383,O=C(Nc1ccc(Cl)cc1Cl)C1CCC(=O)N1Cc1ccccc1Cl,0,0.20664324,15472 -34384,NC(=O)NCc1ccc(Cl)cc1,0,0.24421363,12734 -34412,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1,0,0.5264763,2629 -34415,Cc1ccc(C(=O)Nc2c(C#N)sc(SCC#N)c2-c2ccccc2)cc1,0,0.7107053,679 -34440,Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1,0,0.37115523,6352 -34441,Cc1noc(C)c1CS(=O)(=O)c1ccc(Br)cc1,0,0.34464002,7340 -34449,Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1,0,0.34097826,7489 -34508,Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2cc1C,0,0.58257586,1800 -34524,O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1,0,0.47254962,3594 -34542,Cn1cc(-c2nnnn2-c2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1,0,0.5120457,2882 -34559,OC(CNCc1ccc(F)cc1)(c1ccccc1)c1ccc(F)cc1,0,0.41511646,4968 -34561,Cc1ccccc1Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O,0,0.5879449,1745 -34567,Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.5812476,1811 -34570,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1C,0,0.50892955,2929 -34589,O=C(C/C=N/OCc1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1,0,0.5327731,2529 -34593,CC(C)NC(=O)c1ccccc1S(=O)c1ccccc1C#N,0,0.28511927,10210 -34597,Cn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1,0,0.17110823,18140 -34600,O=C(NNC(=O)c1cccnc1)Nc1ccccc1,0,0.2380844,13170 -34614,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.257812,11845 -34619,CC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.47177327,3614 -34627,O=C(Nc1nc(=S)ss1)c1c(F)cccc1F,0,0.20066391,15911 -34629,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.11804771,21694 -34634,CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1,0,0.31092688,8838 -34643,Cc1ccc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1,0,0.20847933,15338 -34650,O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O,0,0.3874078,5793 -34671,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1,0,0.48031965,3456 -34687,O=C(/C=C/c1ccccc1F)c1ccoc1,0,0.6998206,747 -34694,Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)CC(C)C)s2)cc1,0,0.23869488,13113 -34711,Cc1ccc(NC(=O)N/C=C/c2ccco2)c(C)c1,0,0.54500747,2328 -34760,CN(C)c1nc(SCc2ccccc2Cl)nc2c1CCCC2,0,0.39213383,5658 -34768,Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1C,0,0.49872783,3103 -34791,Cc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.2642954,11438 -34794,Cc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)c1,0,0.6429499,1183 -34824,COCCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.20003727,15976 -34830,CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.13492617,20671 -34859,Cc1ccc(C(=O)O/N=C2\CCCc3ccccc32)cc1,0,0.46118763,3843 -34870,COC(=O)c1sc(N)nc1C(C)(C)C,0,0.18102647,17374 -34892,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1,0,0.32319003,8241 -34913,O=C(O)C1CC(O)CN1C(=O)c1ccco1,0,0.1349415,20669 -34915,Cc1cc2c(ncn2Cc2ccccc2)c(NS(C)(=O)=O)c1C,0,0.34547755,7302 -34917,O=C(O)/C=C\C(=O)NCc1ccccc1,0,0.17274517,17999 -34953,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.43361077,4485 -34959,Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccccc2)n1,0,0.51550204,2819 -34971,CC(C)CC(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.19873133,16070 -34972,CC(C)CC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.17586732,17750 -34975,FC(F)(F)c1cccc(Oc2nc(-c3ccccc3)nnc2C(F)(F)F)c1,0,0.3270452,8067 -34993,C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1,0,0.27408093,10838 -35017,O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1,0,0.3670279,6503 -35028,Cc1nc2ccccn2c1C(=O)CSc1ccc(Cl)cc1Cl,0,0.42638162,4657 -35037,Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5793692,1835 -35042,c1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1,1,0.46345225,3791 -35079,O=C(NCCNS(=O)(=O)c1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.20072226,15903 -35102,CN1c2ccsc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O,0,0.15547118,19275 -35107,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl,0,0.4489256,4126 -35117,N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1,0,0.7256005,573 -35136,CCn1c(SCc2cccc(F)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.18175386,17314 -35154,O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1,0,0.505602,2986 -35155,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(C)c(C)cc32)c1,0,0.5358869,2471 -35193,COc1ccc(-c2csc(-n3[nH]c(C)c(/C(O)=C/C(C)=O)c3=O)n2)cc1,0,0.6327745,1266 -35217,Cc1cc(=O)[nH]c(-n2[nH]c3c(c2=O)CCCC3)n1,0,0.4266528,4644 -35224,COc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1,0,0.49733517,3126 -35229,CSc1nc(C)c(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]1,0,0.17512247,17802 -35241,C=CCC(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.14973985,19710 -35257,CNC(=O)c1nn(-c2ccccc2)ccc1=O,0,0.2242757,14141 -35258,CONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.1722542,18048 -35267,C=CCNc1nc(SCC=C)nc2ccsc12,0,0.56254804,2066 -35271,CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.4460382,4183 -35304,CC(=O)Nc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.3445215,7344 -35306,Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1,0,0.6470575,1153 -35322,CC(=O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.18699162,16929 -35324,O=C(NNc1nc(-c2ccccc2)cs1)c1ccccc1,0,0.448349,4141 -35346,COc1cccc(OCC(=O)NNC(=O)c2cccs2)c1,0,0.21656753,14699 -35355,CCOC(=O)Cc1cc(-c2ccc(O)cc2)nc2ccc3ccccc3c12,0,0.7043562,715 -35356,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1,0,0.2989989,9455 -35359,CCCCCCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.38838065,5750 -35368,O=C(Nc1cccc(Cl)c1)O/N=C\c1ccncc1,0,0.45278645,4047 -35370,C/C(=C/C(=O)NCc1ccccc1)C(=O)O,0,0.31817836,8469 -35386,CC(=O)NNc1nc2ccccc2s1,0,0.31759605,8494 -35400,CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1,0,0.3520347,7049 -35413,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1,0,0.23384543,13473 -35417,CCOc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.49350536,3200 -35421,CCOC(=O)C(NC(=O)CC)C(O)c1cccc([N+](=O)[O-])c1,0,0.19855553,16082 -35422,CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1,0,0.6199353,1399 -35424,O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.07639433,23403 -35433,O=C(Nc1cccc(Cl)c1)ON=C1c2ccccc2-c2ccccc21,0,0.6494386,1132 -35436,O=C(NN1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.44204727,4292 -35441,Cc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-],0,0.2876441,10066 -35464,COc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O,0,0.55909944,2111 -35506,CC(C)C(=O)NNc1nc2ccccc2s1,0,0.2952315,9662 -35507,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1,0,0.2999645,9396 -35508,Cc1ccc(-c2cc(-c3ccccc3O)nc(N/N=C/c3cccnc3)n2)cc1,0,0.7622761,394 -35511,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1,0,0.27543858,10760 -35529,O=C(Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl,0,0.4636089,3790 -35542,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,1,0.8013203,248 -35588,CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1,0,0.2672887,11256 -35618,Cc1nn(C(C)C(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-],0,0.38520452,5870 -35625,COc1cc(C)ccc1OCCOc1ccccc1Cl,0,0.44229743,4282 -35629,CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19019796,16697 -35630,COc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1,0,0.52344257,2684 -35635,Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1,0,0.8146175,218 -35636,CC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.17082302,18157 -35638,COc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.69848555,755 -35643,COc1cccc(OCCCOc2ccccc2C(C)C)c1,0,0.3756906,6188 -35650,O=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1,0,0.33217758,7862 -35664,COc1ccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)cc1,0,0.602739,1589 -35670,COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1,0,0.22432147,14132 -35672,CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(O)cc1)c1ccccc1,0,0.37197465,6316 -35673,CC(=O)Nc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1,0,0.24689002,12557 -35688,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1,0,0.14942499,19730 -35712,CCOc1ccccc1N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,0,0.42065215,4827 -35720,CCCCNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.44071582,4321 -35733,CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.19185853,16579 -35742,CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1,0,0.5490455,2275 -35748,Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1,0,0.28485,10226 -35753,O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.097072676,22756 -35769,Cc1nn(C(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br,0,0.21592166,14754 -35771,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,0,0.41779116,4896 -35780,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.1936629,16427 -35782,CC(C)Oc1ccc2ccccc2c1C=O,0,0.5588887,2117 -35790,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1Br,0,0.6289077,1311 -35793,O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1cccc(F)c1,0,0.20417552,15657 -35804,CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,0,0.5915855,1702 -35823,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1,0,0.38816175,5758 -35835,O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1,0,0.41739622,4909 -35852,CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O,0,0.6279035,1323 -35853,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1,0,0.7486834,459 -35861,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.37217253,6308 -35867,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.21039253,15172 -35875,O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1,0,0.7941531,276 -35889,COC(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N,0,0.58696395,1757 -35892,N#Cc1c(N)nc2c(c1N)CC(CO)O2,0,0.41162124,5063 -35900,CCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.29470894,9685 -35908,CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Cl)cc1,0,0.5897993,1721 -35940,CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1,0,0.20567335,15547 -35956,CN(CCO)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.11226113,22038 -35963,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccccc1,0,0.26006165,11711 -35971,CCOc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.44973275,4107 -35983,COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC,0,0.8067637,233 -36001,CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1,0,0.4319685,4528 -36009,Cn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2)c2ccccc21,0,0.38477588,5886 -36024,COc1cc(C=O)ccc1OCCSc1ccc(C)cc1,0,0.5656394,2028 -36027,CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C(=O)OCC)c1C,0,0.36164233,6692 -36036,O=C(Nc1ccccc1Cl)ON=C1c2ccccc2-c2ccccc21,0,0.6324783,1271 -36041,O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1cccc(Cl)c1,0,0.52586716,2638 -36054,Cc1cccc(Oc2cc(N)cc([N+](=O)[O-])c2)c1,0,0.5373662,2447 -36057,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1,0,0.23598559,13321 -36060,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC,0,0.6209595,1386 -36071,Cc1cccc2cc(/C=N/NC(=O)CN3CCOCC3)c(Cl)nc12,0,0.5198899,2737 -36128,COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.34682542,7238 -36141,Cc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O,0,0.50674284,2966 -36146,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1,0,0.32708806,8063 -36165,COc1ccc(NC(=S)Nc2ccccn2)c(OC)c1,0,0.33060822,7918 -36174,Cc1ccc(OCCCC(=O)Nc2ccc(Br)cc2)cc1,0,0.3420888,7435 -36182,CCCC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12,0,0.42682767,4641 -36198,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCO,0,0.19077697,16660 -36204,C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O,0,0.53316617,2522 -36216,C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F,0,0.21266782,14983 -36232,COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.33859655,7596 -36273,COC(=O)c1cc(C(=O)Nc2cc(C)ccn2)cc([N+](=O)[O-])c1,0,0.52868193,2593 -36280,CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2cccnc2)C1,0,0.36944932,6413 -36281,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1C,0,0.57130164,1936 -36306,COc1nc(N/N=C/c2cccc(Br)c2)nc(N2CCCCC2)n1,0,0.5004198,3076 -36307,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c(C)c1,0,0.4939283,3191 -36310,Cc1cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c(C)n1-c1ccccc1,0,0.48665836,3332 -36315,O=C(NCCO)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.21385871,14906 -36318,COc1ccc(CCNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC,0,0.3719584,6317 -36320,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1,0,0.30218947,9270 -36323,COc1cc(C(=O)NCC(C)C)c([N+](=O)[O-])cc1OC,0,0.32041833,8351 -36340,Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccccc3)c2n1,1,0.65746576,1059 -36350,OCCNCCOc1ccccc1F,0,0.21054363,15157 -36386,CCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.34154612,7461 -36387,CCCCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.3187171,8447 -36406,CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1,0,0.38042772,6029 -36419,O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1,0,0.5416329,2379 -36425,CCCCN(CC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.3326709,7838 -36451,CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccccc1[N+](=O)[O-],0,0.35074008,7103 -36472,CNc1cc(N2CCCCCC2)ccc1[N+](=O)[O-],0,0.3190872,8425 -36490,O=C(/C=C/c1ccccc1Cl)NCc1ccco1,0,0.4625225,3815 -36506,Cc1cc(Cl)ccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.3485222,7174 -36514,Cc1ccc(C)c(NC(=S)NCCN2CCOCC2)c1,0,0.26973128,11098 -36521,Cc1cccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)c1,0,0.09656595,22783 -36531,O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1,0,0.2424896,12856 -36540,S=c1[nH]cc(-c2ccccc2)n1-c1ccccc1,0,0.2849013,10222 -36570,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1,0,0.5741433,1900 -36572,COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1,0,0.54887956,2278 -36573,CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1,0,0.15003927,19681 -36586,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2)CC1,0,0.4146461,4984 -36590,O=[N+]([O-])c1ccccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.42732218,4632 -36595,S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,0,0.1913786,16611 -36596,COc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,0,0.23784903,13180 -36643,Cc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1,0,0.28592995,10165 -36655,CC(C)(C)c1ccc(-c2nc(C=O)c3ccccn23)cc1,0,0.68006176,882 -36656,CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,0,0.15826623,19072 -36661,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(OC)cc2)cc1,0,0.5146854,2837 -36670,O=C(CN1CCN(c2ccc(F)cc2)CC1)N1N=CCC1c1ccccc1,0,0.14683627,19915 -36675,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCCO)cc1OC,0,0.26818398,11205 -36696,COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl,0,0.3028883,9235 -36707,Cc1ccc(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1,0,0.4954146,3171 -36761,CCOC1CS(=O)(=O)CC1OCC,0,0.24496451,12689 -36772,COc1ccc(NC(=S)NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.5761364,1869 -36774,O=C(NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1,0,0.2350555,13400 -36781,Cc1ccccc1NC(=S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl,0,0.15481557,19338 -36790,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1,0,0.16304962,18740 -36792,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1,0,0.24420188,12735 -36802,Cc1ccc(NC(=O)NCCCc2ccccc2)cc1,0,0.24101937,12945 -36803,Cc1nc(NC(=O)c2ccc(F)cc2)nc2cc3c(cc12)OCO3,0,0.6178666,1425 -36818,COc1ccc(NC(=S)Nc2ccc(F)cc2)c(OC)c1,0,0.3466604,7245 -36826,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(F)c1,0,0.17777671,17598 -36834,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4C)CC3)ccc2[N+](=O)[O-])n1,0,0.4104052,5089 -36858,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1,0,0.569087,1967 -36861,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1,0,0.2530022,12157 -36864,Cc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccnc1,0,0.5117831,2893 -36884,O=C(Nc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,0,0.23460644,13435 -36897,CCOC(=O)N/N=C/c1ccc(F)cc1,0,0.41545105,4963 -36903,Cc1ccc(C(=O)NCCSC2CCCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.1880548,16847 -36931,CCOc1ccc(C(=S)NC2CCCCC2)cc1OC,0,0.2591652,11769 -36932,O=C(CCCOc1ccccc1)Nc1ccc(Br)cc1,0,0.3112686,8822 -36942,COc1cccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1,0,0.5553359,2178 -36962,Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1,0,0.4223263,4778 -36966,COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1,0,0.33673793,7665 -36967,CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O,0,0.44574657,4191 -36992,Cc1cc(Br)ccc1NC(=O)CCSc1ccccc1,0,0.24551325,12652 -37010,COCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1,0,0.31714657,8516 -37013,Cc1cc(C)c(NC(=O)c2ccccc2CCc2ccccc2)c(C)c1,0,0.5265565,2627 -37025,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c1,0,0.23019905,13728 -37035,CC(C)CC(=O)NC(=S)NCCc1ccccc1,0,0.41357726,5014 -37050,CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1,0,0.5255765,2645 -37065,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.37936127,6064 -37067,CC(C)NC(=O)C(=O)NCCCOC(C)C,0,0.22572877,14039 -37068,COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC,0,0.39495847,5557 -37070,O=C(Cc1ccccc1)NCCC1=CCCCC1,0,0.18821198,16830 -37076,CC(C)CCNC(=O)C(=O)NC1CCCC1,0,0.20472604,15623 -37079,NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.69541824,777 -37081,Cc1ccc2nc(SCC(=O)NCc3cccs3)c(C#N)cc2c1,0,0.4430447,4263 -37085,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.43864286,4371 -37099,CC(C)(C)C(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.17879495,17539 -37104,C/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-],1,0.5618553,2075 -37133,COc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)c(OC)c1,0,0.3043274,9160 -37137,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.40580824,5208 -37151,CCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1,0,0.19601882,16264 -37154,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.4227608,4769 -37159,CCCOc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.39725628,5486 -37198,Cc1ccc2nc(Nc3ccccc3O)nc(-c3ccccc3)c2c1,0,0.84866756,133 -37202,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1,0,0.42281038,4767 -37227,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1,0,0.22041716,14421 -37238,CC(C)c1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.37553346,6193 -37260,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C,0,0.17782916,17592 -37262,Cc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl,0,0.14812116,19829 -37267,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCc2ccccc21,0,0.13183224,20892 -37287,Cc1ccccc1NC(=O)Cc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C,0,0.13256127,20845 -37294,O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.56682986,2006 -37308,COc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1,0,0.40744033,5160 -37321,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1,0,0.34568083,7289 -37323,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCSc1ccc(Cl)cc1,0,0.3067282,9036 -37327,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1,0,0.11899696,21643 -37344,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cc([N+](=O)[O-])ccc1OC,0,0.5821346,1803 -37367,O=c1cc(O)nc(SCc2ccccc2)n1-c1ccccc1,0,0.39297995,5625 -37377,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(F)cc1,0,0.41061512,5082 -37390,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NC1CCCCC1,0,0.10803918,22269 -37392,Cc1cc(Nc2ccccc2)nc(N)n1,0,0.43979704,4341 -37404,O=[N+]([O-])c1cccc(/C=N/Nc2nccnc2Cl)c1,0,0.49759743,3121 -37415,O=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F,0,0.42834845,4601 -37433,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.21717371,14653 -37445,C=CCNC(=S)Nc1cccc2ccccc12,0,0.44267443,4275 -37447,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,0,0.35954463,6761 -37450,CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C,0,0.6194242,1407 -37453,CCn1c2ccccc2c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21,0,0.6206537,1391 -37461,CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O,0,0.17161249,18094 -37473,Cc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1,0,0.35883218,6793 -37477,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1,0,0.48433262,3379 -37478,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.3301768,7937 -37488,O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.64108,1200 -37506,COC(=O)c1ccc(NC(=S)Nc2ccccn2)cc1,0,0.34648144,7257 -37513,O=C(N/N=C/C=C/c1ccccc1)C(O)c1ccccc1,0,0.44425943,4232 -37533,O=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O,0,0.29320717,9773 -37538,Cc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)[nH]c2c1,0,0.2133495,14938 -37561,CCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1,0,0.16503213,18603 -37565,CCC(C)c1ccc(NC(=S)Nc2ccc(OC)c(OC)c2)cc1,0,0.296331,9605 -37572,O=C(CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1,0,0.16315798,18731 -37615,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1,0,0.22107266,14372 -37616,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.36021098,6734 -37619,O=C(Oc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.69582313,775 -37631,O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.5120916,2881 -37640,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.191587,16600 -37656,O=C(N/N=C/c1ccco1)c1ccncc1,0,0.4480777,4145 -37664,Cc1ccc(NC(=S)NCCO)c(C)c1,0,0.27144736,11004 -37693,CCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C,1,0.58064705,1816 -37695,Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc(C)c1Br,0,0.16821596,18348 -37723,O=C(Cc1ccccc1)N/N=C/c1ccccn1,0,0.49414656,3187 -37757,Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1,0,0.65706414,1067 -37758,CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.24744257,12514 -37760,CC1C/C(=N/N=C2/NC(=O)CS2)CC(C)(C)C1,0,0.24209374,12877 -37764,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1,0,0.39543262,5531 -37775,CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,0,0.3821152,5964 -37783,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Oc1ccc([N+](=O)[O-])cc1,0,0.7121014,669 -37794,COc1ccc(CCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1OC,0,0.5154325,2822 -37796,COc1ccccc1CC(=O)O/N=C(\N)Cc1cccc2ccccc12,0,0.4122798,5043 -37856,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.35001454,7119 -37866,COc1cc(Cl)c(C)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.2118927,15034 -37878,COc1cccc(OC)c1C(=O)Nc1ccc2c3c(cccc13)CC2,0,0.6249312,1350 -37891,COc1ccc(C)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,0,0.43827093,4384 -37893,Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1,0,0.4062427,5195 -37896,CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1,0,0.09439523,22870 -37911,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.33043122,7926 -37919,Cn1nnnc1SCc1ccc(C(=O)Nc2ccccc2F)cc1,0,0.22972247,13759 -37923,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1,0,0.16113064,18865 -37932,O=C(CN1CCN(c2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.1760595,17740 -37937,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)cc1,0,0.34700322,7228 -37945,COC(=O)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.286638,10124 -37968,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1cc(Cl)ccc1Cl,0,0.38434395,5900 -37998,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cccs2)C1=O,0,0.3405068,7505 -38001,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1ccco1,0,0.5348104,2487 -38004,CN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(F)cc1,0,0.2872374,10089 -38024,COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.8264574,181 -38030,COc1ccc(C(=O)NCCSCc2ccccc2C)cc1,0,0.24171047,12897 -38036,O=[N+]([O-])c1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.22216827,14286 -38040,S=c1[nH]nc(C2CCCCC2)n1/N=C/C=C/c1ccccc1,0,0.30618536,9065 -38065,Cc1ccccc1NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.32171345,8301 -38077,O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1,0,0.65044874,1119 -38094,O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccccc1,1,0.37169942,6326 -38098,COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1,0,0.7943176,275 -38114,CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.51410866,2844 -38115,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cccc(Cl)c1,0,0.4671959,3722 -38133,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cccc([N+](=O)[O-])c1,0,0.17995213,17447 -38166,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Br)s1,0,0.2425185,12850 -38188,Cc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C,0,0.69430715,782 -38193,COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1,0,0.69475156,779 -38194,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.17907128,17512 -38199,O=C(Nc1ccccc1F)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.30846283,8956 -38212,Cc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.173902,17904 -38232,CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1,0,0.3148533,8629 -38282,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.1636926,18691 -38289,Cc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1,0,0.3304305,7927 -38305,CCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1,0,0.24969704,12379 -38310,CCn1c(O)c(C=Nc2ccc(N3CCOCC3)c(Br)c2)c(=O)n(CC)c1=S,0,0.34648097,7258 -38313,O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1,0,0.39668113,5502 -38327,CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29827434,9501 -38350,COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1,0,0.36508617,6565 -38353,Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.43260834,4514 -38355,NC1=NC2(CCCCC2)N=C(Nc2ccc(F)cc2F)N1,0,0.28239298,10357 -38362,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCCO,0,0.21834496,14572 -38364,COc1cc2c(cc1NC(=O)Nc1ccccc1)oc1ccccc12,0,0.5704788,1946 -38368,CC(C)C(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.19089682,16649 -38386,O=C(Nc1cccc2c1CCCC2)c1cc([N+](=O)[O-])ccc1Cl,0,0.5947866,1663 -38391,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.3202891,8363 -38396,CC(=O)Nc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.54085505,2391 -38398,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.26032898,11693 -38418,CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccccc2)cc1,0,0.33075482,7915 -38423,O=C(O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.23196203,13607 -38441,Cc1ccc(NC(=S)NCc2ccccn2)cc1,0,0.31504738,8616 -38472,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.40735936,5162 -38478,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.4446664,4219 -38504,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1,0,0.21785197,14607 -38506,Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1,0,0.5198806,2738 -38517,CCOC(=O)/C(C#N)=N/Nc1cc(OC)ccc1OC,0,0.26902634,11140 -38526,COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC,0,0.37617686,6166 -38538,O=C(NNC(=O)c1ccccc1Br)c1cccc(Cl)c1,0,0.3397501,7542 -38542,CN(CCOc1ccccc1)S(=O)(=O)c1ccc2oc3ccccc3c2c1,0,0.40572602,5211 -38575,COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.38749322,5788 -38576,CCCOc1ccccc1N/C(=N/c1nc(C)cc(C)n1)NC(=O)Nc1ccc(Cl)cc1,0,0.61395913,1475 -38578,Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1,0,0.58445716,1778 -38584,Cc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.26485327,11395 -38594,COc1ccc(OC)c(-n2c(-c3cc(-c4ccc(F)cc4)n[nH]3)n[nH]c2=S)c1,0,0.4659731,3741 -38595,CC(C)C(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.29522046,9664 -38597,CCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC,0,0.50122666,3061 -38614,CSc1ccccc1NC(=O)CSCc1ccccc1Br,0,0.19492124,16334 -38619,CC(C)(C)OC(=O)NNC(=S)NCc1ccc(Cl)cc1,0,0.31224248,8772 -38625,Cc1ccccc1Oc1ncnc2sccc12,0,0.41627684,4940 -38661,Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18632402,16970 -38688,COc1ccc(Cl)cc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.15379363,19414 -38689,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc(Br)cc1,0,0.27755988,10639 -38700,COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OC,0,0.76117706,399 -38720,Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl,0,0.09597399,22800 -38740,Cn1cccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.17973316,17463 -38752,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccccc1,0,0.3266603,8091 -38767,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.16576585,18550 -38778,S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.36893824,6431 -38797,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.3811725,6007 -38822,O=S(=O)(N/N=C/c1c(F)cccc1Cl)c1ccccc1,0,0.2680978,11211 -38843,COc1ccc(CCC(C)Nc2cccc(F)c2)cc1,0,0.31712127,8519 -38851,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1,0,0.52528137,2651 -38865,CCOC(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2F)CC1,0,0.22399384,14165 -38875,O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1,0,0.5880244,1744 -38878,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.24082422,12958 -38891,Fc1ccc(NC(=S)N2CCCC2)cc1,0,0.29539406,9655 -38908,Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.33056846,7920 -38925,COc1cc(C=O)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl,0,0.46415612,3778 -38938,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1,0,0.6679245,976 -38964,COc1ccccc1C/C(N)=N/OC(=O)COc1ccccc1C,0,0.19729273,16171 -38972,CCOC(=O)C(=CNc1ncccc1C)C(=O)OCC,0,0.26576865,11341 -38980,COc1ccc(NC(=O)CSc2nncn2C)c([N+](=O)[O-])c1,0,0.09727944,22745 -38981,CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C,0,0.18723524,16905 -38991,COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1,0,0.90786594,48 -39031,COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1coc2ccccc2c1=O,0,0.5382933,2421 -39047,O=C1CC(c2cccc(F)c2)SC(N(c2ccccc2)c2ccccc2)=N1,0,0.45328596,4036 -39061,CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1,0,0.5229126,2694 -39063,Cc1cccc(OCC(=O)O/N=C(\N)Cc2cccs2)c1,0,0.24324338,12794 -39069,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1,0,0.28207013,10375 -39090,CC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.6768862,902 -39095,CC1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2[N+](=O)[O-])CC1,0,0.15436281,19372 -39099,COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3C)nnc2-c2ccncc2)cc1,0,0.18810688,16842 -39114,O=[N+]([O-])c1ccc(N2CCCCC2)nc1,0,0.30632675,9054 -39115,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1,0,0.4310825,4537 -39122,Fc1ccc(NC(=S)N2CCCc3ccccc32)cc1,0,0.37962285,6053 -39125,O=c1oc2cc(OCc3c(F)cccc3Cl)ccc2cc1-c1ccccn1,0,0.54613805,2317 -39147,Cc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1,0,0.7063006,705 -39207,Cc1ccccc1OC1C(=O)N(Cc2ccc3c(c2)OCO3)C1c1sccc1C,0,0.22870784,13836 -39220,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1,0,0.27446958,10817 -39236,O=C(Nc1cccc(Br)c1)c1ccc(CSc2ccccc2)cc1,0,0.32772082,8031 -39249,CCN(CC)CC#CC(C)(C)OC(C)=O,0,0.3307651,7913 -39257,Cc1cccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)n1,0,0.33995202,7528 -39258,O=C1NC(c2ccccc2)=NC1(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.28481933,10230 -39266,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)O,0,0.2756229,10749 -39271,CCOc1ccc(C(=S)NC2CCCCC2)cc1,0,0.2868936,10104 -39275,Cc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,0,0.2330362,13534 -39282,CCOc1ccc2nc(SCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)[nH]c2c1,0,0.2683306,11197 -39292,Fc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1,0,0.6808477,878 -39294,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1,0,0.35320225,7002 -39302,C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.2395716,13047 -39373,Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2,1,0.72783965,564 -39383,O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccccc1,0,0.5161269,2801 -39393,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccccc1,1,0.62519354,1346 -39408,Cc1c(NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.13383098,20743 -39412,CCCCOc1ccc(-c2cnc3ccccc3n2)cc1,0,0.36615893,6540 -39428,O=C(CCc1nc2ccccc2s1)c1ccccc1,0,0.45717624,3941 -39434,O=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.22125521,14361 -39444,CCc1c(O)nc2ccccn2c1=O,0,0.2057674,15541 -39456,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1,0,0.41085032,5080 -39460,Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1,0,0.6623873,1017 -39488,C/C(=N\Nc1nc(-c2ccc(C)cc2C)cs1)c1cc2ccccc2oc1=O,0,0.86167216,114 -39494,COc1ccccc1N1CCN(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)CC1,0,0.44977212,4106 -39496,O=C(NCC1CCCO1)c1sc2cc(Cl)ccc2c1Cl,0,0.20846851,15341 -39500,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.21493961,14818 -39505,Cc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1,0,0.53751075,2441 -39518,CC(C)Oc1ccc(CC2CCC(=O)N(C)C2=O)cc1,0,0.124997884,21328 -39531,CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.5110658,2900 -39555,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Br)cc3)CC21,0,0.4702047,3646 -39564,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1,0,0.4476678,4152 -39587,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.2603383,11692 -39607,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.46884498,3686 -39613,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1,0,0.8458716,138 -39631,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1,0,0.25919864,11767 -39636,O=C(NCCNc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1,0,0.287106,10097 -39637,O=c1[nH]c(N/N=C/c2ccc(O)cc2)nc2ccccc12,0,0.76099545,401 -39651,Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.75140697,444 -39665,Cc1ccc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1,0,0.6786267,893 -39668,COc1cccc(C2=Nc3cccc4cccc(c34)N2)c1,0,0.72528654,577 -39673,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.74204934,497 -39690,O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccncc1,0,0.4171737,4916 -39700,COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1,0,0.47599658,3529 -39702,O=C(Cc1cccc2ccccc12)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.4606014,3855 -39712,CN(C)c1cccc(C(=O)NNC(=O)NC2CCCCC2)c1,0,0.17326534,17955 -39713,NS(=O)(=O)c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1,0,0.30915415,8925 -39715,COc1ccc(NC(=S)NN2CCN(C)CC2)cc1OC,0,0.2957644,9639 -39720,CCOc1ccccc1NC(=O)N1CCC2(CC1)OCCO2,0,0.23495375,13405 -39726,O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccco1,0,0.39547244,5529 -39757,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1,0,0.34957957,7134 -39773,Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.4801679,3458 -39781,CCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1,1,0.7908238,288 -39784,Cc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1C,0,0.13270573,20832 -39812,O=C(CSCc1ccc(F)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.07141582,23506 -39819,COC(=O)c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(C(=O)OC)c1,0,0.3108198,8841 -39821,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1,0,0.34274468,7408 -39836,Cc1cc(C)c(C(N)=O)c(SCC(=O)c2cc(C)c(C)cc2C)n1,0,0.45526963,3990 -39838,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(C)cc1[N+](=O)[O-],0,0.5267876,2623 -39850,C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1,0,0.1661336,18520 -39864,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2sccc2C)cc1,0,0.42510203,4686 -39880,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1cc(OC)cc(OC)c1,0,0.2545985,12069 -39891,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1,0,0.5511113,2243 -39932,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.4350722,4451 -39939,CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.44693556,4161 -39951,O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.36031267,6730 -39980,O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1,0,0.37711284,6144 -39983,COc1ccccc1Nc1ccc(Nc2ccccc2OC)nn1,0,0.5774858,1855 -39992,Fc1c(F)c(F)c(N/N=C/c2c[nH]c3ccccc23)c(F)c1F,0,0.63261586,1269 -40026,Cc1ccc(NC(=S)NCC2CCCO2)c(OC(F)F)c1,0,0.12730108,21192 -40029,C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.12982927,21018 -40037,Cc1c(NC(=O)C(=O)/C=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.43237698,4520 -40041,O=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.28595763,10164 -40049,Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,1,0.92965007,32 -40058,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)Cl)cc1,0,0.28079197,10446 -40064,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N(CC)CC,0,0.1822609,17275 -40075,Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)c1cncc(Br)c1,0,0.7322983,548 -40083,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12,0,0.2036145,15700 -40103,COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1,0,0.73447746,538 -40136,Cc1ccc(Nc2nnc(-c3ccncc3)s2)c(Br)c1,0,0.3095902,8904 -40137,COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.5165163,2792 -40142,COc1ccc([N+](=O)[O-])cc1NC(=O)CC(c1ccccc1)c1ccccc1,0,0.3074868,9003 -40150,COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1,0,0.80058354,252 -40171,OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1,0,0.6180153,1424 -40183,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.32717732,8057 -40187,O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1,0,0.38693604,5811 -40218,Cc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1,0,0.68164015,872 -40249,COc1ccc(CCNC(=O)/C=C\c2ccccc2)cc1OC,0,0.5424612,2361 -40256,O=[N+]([O-])c1cccc(C(=Nc2ccccc2)NO)c1,0,0.39069617,5689 -40261,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.25290164,12163 -40290,NNc1nccc(Nc2ccccc2C(=O)O)n1,0,0.1926871,16510 -40343,CCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.34864482,7170 -40361,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)c(C)c2)cc1,0,0.23570386,13349 -40407,COc1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.39382702,5596 -40414,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.28822756,10034 -40420,Cc1nc(N2CCOCC2)nc(OC(C)C)c1[N+](=O)[O-],0,0.26055348,11674 -40426,Cc1c(C(=O)NCCCc2ccccc2)cccc1[N+](=O)[O-],0,0.30115005,9325 -40427,CCOC(=O)Nc1sc(C)c(C)c1C(N)=O,0,0.28308928,10321 -40432,COc1cc(C)ccc1OCCOCCOc1cc(C)c(C)cc1Br,0,0.34559244,7294 -40439,O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1,0,0.25055772,12308 -40480,CC(CC(=O)NCC1CCCO1)c1ccccc1,0,0.13358302,20760 -40496,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1,0,0.20809546,15360 -40509,O=C1CC(c2ccccc2)SC(N(c2ccccc2)c2ccccc2)=N1,0,0.32680997,8081 -40518,O=C(CNC(=O)c1ccccc1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.4299401,4558 -40522,Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C,0,0.7058089,708 -40567,Cc1cc(C)cc(OC2CCCCC2NS(=O)(=O)c2ccccc2)c1,0,0.26043513,11682 -40586,CC12CCC(C(=O)N(c3ccc(Cl)cc3)C1=O)C2(C)C,0,0.25037345,12321 -40588,CCCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.22231445,14275 -40589,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1,0,0.33649996,7674 -40595,O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.13856493,20439 -40606,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.11530923,21872 -40612,CCc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1,0,0.44555932,4196 -40629,Cc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1,0,0.28876215,10005 -40638,Cc1ccccc1NC(=O)C1C2/C=C\CCCCC21,0,0.23227257,13589 -40687,Fc1cccc(COc2ccccc2CNc2ccccc2)c1,0,0.24988987,12361 -40689,CCC(=O)c1ccc(OCC(O)CNC(C)c2ccccc2)cc1,0,0.23555338,13358 -40731,COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1,0,0.23550212,13361 -40743,CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccccc4)c(C)s3)C(=O)C21,0,0.24962616,12385 -40748,CCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.5181846,2765 -40753,CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.25041682,12319 -40757,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl,0,0.37522018,6206 -40760,Cc1c(N)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.28876308,10004 -40770,CCCOc1ccc(CNC(=S)NCc2ccc(OC(C)C)cc2)cc1,0,0.38823444,5755 -40775,O=C(O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.2653013,11369 -40776,Cc1cc(C)nc(N(C#N)C(C)C(=O)N(C)C)n1,0,0.31453663,8647 -40779,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C,0,0.38237968,5953 -40791,COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-],0,0.3488542,7161 -40794,COc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1,0,0.38415274,5909 -40797,CC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.3701748,6394 -40811,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.06856954,23559 -40817,O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1,0,0.34727034,7221 -40836,CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.11876471,21654 -40837,COc1ccc(Br)cc1/C=C/C(=O)c1ccc(NC(C)=O)cc1,1,0.88092536,81 -40860,FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,0,0.22284368,14243 -40862,Fc1ccccc1CNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.26027966,11698 -40880,CN(Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.7011662,737 -40882,O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCCC1,0,0.16022438,18933 -40890,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1Cl,0,0.39919963,5416 -40905,CCN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.22670203,13965 -40932,CCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.26683274,11275 -40958,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1ccc(Cl)cc1Cl,0,0.6538282,1094 -40966,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.22185636,14317 -40984,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1,0,0.6096876,1514 -40987,Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1,0,0.31401294,8683 -40995,CN(C)c1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)cc1,0,0.64291763,1186 -41003,COc1cccc2cc(C(=O)Oc3ccc(NC(C)=O)cc3)c(=O)oc12,0,0.4856591,3350 -41005,Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.45213294,4055 -41018,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C)s1,0,0.18543933,17040 -41053,COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.42644262,4652 -41064,O=C(CSc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.38930142,5723 -41109,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccco1,0,0.36231166,6661 -41110,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccnc1,0,0.5684866,1972 -41111,O=c1c2ccccc2nc(SCc2ccccc2F)n1C1CCCC1,0,0.21763864,14622 -41118,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.38417745,5908 -41119,CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)sc(C)c1C,0,0.38554364,5856 -41124,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccncc1,0,0.45479396,4003 -41141,CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1,0,0.3289764,7989 -41154,CCOC(=O)COc1c(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC,0,0.37184957,6321 -41170,COc1ccc(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.27379292,10853 -41173,COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1,0,0.31545916,8597 -41189,O=C(NCCc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl,0,0.4031862,5286 -41198,CCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S,1,0.5765142,1864 -41202,CC(=O)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,0,0.4014487,5353 -41205,C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(CC)cc2c1=O,0,0.34717336,7225 -41210,CC1CN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC(C)N1,0,0.1841969,17136 -41212,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1,0,0.5667665,2007 -41213,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccncc1,0,0.71081513,678 -41216,O=C(COc1ccc(F)cc1)N(c1ccccn1)C1CCCCC1,0,0.17343633,17941 -41225,O=C(CSc1ccccc1)Nc1ccccc1-c1ccccc1,0,0.3859222,5849 -41254,Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)c1,0,0.20577878,15539 -41258,Cc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.42703077,4639 -41259,Cc1ccc(Cl)cc1NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.5395754,2406 -41273,S=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1,0,0.15425934,19382 -41290,Cc1ccc(NC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.3397272,7543 -41300,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,0,0.5893469,1728 -41341,CCN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,0,0.14314942,20125 -41349,COc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)Nc2ccc(C)cc2)cc1,0,0.19426371,16382 -41370,CS(=O)(=O)CCC(C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O,0,0.100839555,22589 -41377,CCn1cc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1,0,0.36463386,6581 -41390,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1,0,0.46321118,3798 -41399,Cc1ccccc1CSCCNC(=O)COc1ccc(Cl)cc1,0,0.13870215,20431 -41421,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC2CCCCC2)c1,0,0.4502477,4093 -41424,COc1ccc(CC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3140277,8682 -41440,COc1cc(/C=C/C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1OC,0,0.62066686,1389 -41459,CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccccc1,0,0.28563946,10182 -41460,COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1OC,0,0.20382169,15687 -41473,Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.3879432,5771 -41481,COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC,0,0.44411173,4237 -41497,CCCCN=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.3287757,7995 -41510,Cc1cccc2cc(CN(CCN(C)C)C(=S)NCc3ccco3)c(=O)[nH]c12,0,0.3860737,5842 -41533,Nn1cnnc1N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.6071971,1541 -41534,COc1ccc(NC(=O)C(NC(=O)CC2NC(=O)NC2=O)c2ccccc2)cc1,0,0.22592573,14026 -41539,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.14784591,19846 -41541,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1,0,0.42356238,4736 -41553,CNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.5221597,2707 -41586,O=C(NNS(=O)(=O)c1ccccc1)C(O)(c1ccccc1)c1ccccc1,0,0.3409954,7488 -41590,CC(C)CCOP(=O)(c1ccccc1)c1ccccc1,0,0.30964744,8896 -41594,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12,0,0.07660466,23395 -41599,COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1,0,0.80603456,236 -41606,O=C(O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.2119962,15027 -41608,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1,0,0.4184083,4879 -41610,COc1ccc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.30463645,9145 -41618,CCOc1ccc2c(c1)c(N=NC(=N)N)c(O)n2C,0,0.35524988,6922 -41649,Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1,0,0.4651673,3762 -41664,Cc1ccc(C)c(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)c1,0,0.42444688,4705 -41672,Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.7182975,621 -41713,CCOC(=O)c1cc(CC)sc1/N=C/C1=C(O)CCCC1=O,0,0.50678384,2964 -41718,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15378898,19415 -41724,COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1,0,0.20941046,15257 -41727,O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1,0,0.51907706,2752 -41745,N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1,0,0.62338144,1359 -41784,O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccn1,0,0.27698284,10668 -41786,Cn1c(CN2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.3603028,6731 -41800,CCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.40095413,5372 -41813,Cc1[nH]c2c(C)cccc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,1,0.51547474,2820 -41814,COc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.22850414,13850 -41854,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)cc1,0,0.4619183,3827 -41870,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)nn1,0,0.4865108,3336 -41880,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccccc2)cc1,0,0.5287064,2591 -41886,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.63116145,1284 -41912,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Br,0,0.689361,812 -41922,CCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F,0,0.13290945,20814 -41927,CCOC(=O)C(NC(=O)NCc1ccccc1OC)(OCC)C(F)(F)F,0,0.1580939,19087 -41942,COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1,0,0.45722333,3939 -41956,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2cccc(F)c2)C1(C#N)C#N,0,0.53791946,2430 -41957,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N,0,0.44640952,4174 -42005,CC(C)NC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.55931765,2108 -42006,Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1,0,0.5324697,2534 -42016,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCc1ccccc1,0,0.13644053,20569 -42022,NS(=O)(=O)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.23597051,13325 -42029,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.51644474,2793 -42042,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O)c1ccncc1,0,0.24185874,12889 -42062,COc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1,0,0.15508306,19311 -42079,COc1cc(/C=C/C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc(OC)c1OC,0,0.7780415,337 -42139,Cc1ccc2c(c1)/C(=N/N1C(=O)c3ccccc3C1=O)C(=O)N2,0,0.53920335,2410 -42144,O=C(CCSc1ccccc1)NCCSCc1ccccc1,0,0.15301529,19480 -42145,O=[N+]([O-])c1cc(C2Nc3cccc4cccc(c34)N2)ccc1Cl,0,0.81088847,225 -42158,CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1,0,0.22289933,14238 -42170,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.5379918,2426 -42181,Cc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.3028799,9237 -42204,O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,0,0.3633757,6624 -42213,NC(=S)NNC(=O)Nc1cccc(Cl)c1,0,0.30025044,9375 -42225,Cc1cc(O)ccc1NC(=O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.13310015,20797 -42230,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N2CCC1CC2,0,0.438571,4375 -42232,Cc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccc(Cl)cc3C)cc2)cc1,0,0.517249,2781 -42239,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2)cs1,0,0.69394726,787 -42250,O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.35817733,6813 -42277,Cc1ccc2nc(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)[nH]c2c1,0,0.60650045,1553 -42279,COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(C(=O)O)c1,0,0.21321999,14946 -42321,O=[N+]([O-])c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.60026556,1618 -42350,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1,1,0.73326886,545 -42354,Cc1cccc2cc(CN(C(=O)c3cccs3)c3ccccc3)c(=O)[nH]c12,0,0.49647546,3143 -42372,COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1,0,0.45009357,4099 -42396,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18116957,17367 -42400,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.23490882,13407 -42408,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)n1,0,0.51527065,2824 -42409,N#Cc1c(NC(=O)C2CC(c3ccccc3O)=NO2)sc2c1CCC2,0,0.64648545,1160 -42448,CC(=O)NC1C(Oc2ccc(C)cc2)OC2COC(c3ccco3)OC2C1O,0,0.29779518,9531 -42464,O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.109495856,22192 -42478,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.25374126,12110 -42480,Cn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.5657857,2024 -42497,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.20522264,15585 -42507,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccc(Cl)cc12,0,0.15505004,19315 -42535,N#CC1(C#N)C(C(N)=O)C1c1ccc(Cl)cc1,0,0.36533758,6561 -42543,CCCCSc1n[nH]c(N)n1,0,0.19065474,16665 -42557,COc1ccc(/C=N/NC(=O)c2cnccn2)cc1O,0,0.5377413,2435 -42569,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.2304673,13708 -42604,Cc1cccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1,0,0.4934955,3201 -42618,COc1cc(N=C2C(=O)N3CCCc4cccc2c43)cc(OC)c1,0,0.691923,799 -42626,Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1,0,0.69229376,796 -42641,Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)c1,0,0.53654146,2456 -42643,CCN1CCCC1CNC(=O)C(=O)Nc1cccc(OC)c1,0,0.34488645,7326 -42672,O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NNC(=O)c1ccccc1O,0,0.6131923,1484 -42681,Cc1ccc(-c2nc(N=Nc3ccc(O)cc3)n[nH]2)cc1,0,0.52673024,2625 -42746,Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1,0,0.64413136,1175 -42749,COC(=O)c1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2,0,0.23683076,13266 -42773,CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21,0,0.085326955,23162 -42777,Cc1ccc(C)c(Nc2ncnc(N)c2[N+](=O)[O-])c1,0,0.53835964,2420 -42782,COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.38647118,5831 -42793,Cc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1,0,0.42639768,4655 -42809,COc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OC)ccc1-2,0,0.7949805,271 -42858,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)o1,0,0.59046996,1714 -42863,COc1ccc(/C=C2\N=C(C)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.4577903,3926 -42866,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)cc(=O)c2c1,0,0.3736388,6251 -42887,CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1,0,0.20192568,15829 -42897,COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)sc(C)c1C,0,0.27983603,10502 -42898,CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1,0,0.56176835,2077 -42916,COC(=O)C1=NN(c2cccc(C)c2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.29232797,9811 -42918,COC(=O)Cc1ccc(NC(=S)NNC(=O)c2ccccc2Br)cc1,0,0.28962773,9957 -42936,Oc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c(O)c1,0,0.22654375,13976 -43028,CN(C)C(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.44685993,4163 -43029,CCCC(=O)NNc1c2ccccc2nc2ccccc12,0,0.5457643,2321 -43030,Nc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.60866624,1529 -43035,COc1ccc(/C=N/Nc2ncnc3c2[nH]c2ccccc23)c(OC)c1OC,0,0.5440948,2333 -43048,Cc1ccc(N2CCN(/N=C/C=C/c3ccccc3)CC2)cc1,0,0.33620223,7691 -43049,CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1,0,0.54507995,2326 -43062,Cc1ccccc1N1C(=O)CC1(C#N)c1ccc(OCc2ccccc2)cc1,0,0.39058223,5694 -43063,CC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O,0,0.38451293,5895 -43075,CCCN1CN(Cc2ccccc2)CNC1=S,0,0.3141502,8675 -43090,CCCN1CNC(=S)N(CCc2ccccc2)C1,0,0.24724431,12529 -43094,CCCN1CNC(=S)N(c2ccccc2OCC)C1,0,0.27237684,10948 -43105,COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F,0,0.34280095,7405 -43109,O=C(N/N=C/c1ccc(O)cc1)c1cccc(C(F)(F)F)c1,0,0.7244088,586 -43110,O=C(Nc1nnc(-c2ccccc2F)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2921085,9825 -43125,CCOC(=O)/C(C(=O)Nc1ccc(Br)cc1)=C1/NC(C)(C)Cc2ccccc21,0,0.33988732,7534 -43129,COc1ccccc1NC(=S)NCCN1CCOCC1,0,0.30093625,9336 -43143,COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1,0,0.5059641,2980 -43172,CC(NC(=O)CC(c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1,0,0.38083613,6015 -43192,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.22856091,13847 -43227,COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)s1,0,0.41191152,5055 -43235,Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1,0,0.45400006,4016 -43240,O=C(COc1cccc2ccccc12)NNC(=O)CSCCO,0,0.095831476,22804 -43269,CCN(CC)C(=S)SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.24502932,12682 -43283,CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.49254188,3217 -43292,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(=O)n(C)c1=O,0,0.2888149,10000 -43312,Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O,0,0.8510744,129 -43345,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-],0,0.4966962,3138 -43374,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)C(N)=O,0,0.38281634,5944 -43386,CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O,0,0.6510182,1116 -43390,C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCc1ccccc1-3,0,0.5136174,2854 -43395,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccccc1,0,0.28334162,10306 -43399,COc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.44225788,4284 -43407,Cc1ccc(C(=O)N2CCc3ccccc32)o1,0,0.3417682,7449 -43413,O=C(NCCC1=CCCCC1)C(=O)NCc1ccccc1,0,0.3807578,6017 -43417,Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)s2)cc1,0,0.4162258,4942 -43422,Cc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1,0,0.5842549,1782 -43424,Cc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1C,0,0.24158956,12910 -43426,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1cccc(Cl)c1,0,0.14257115,20173 -43430,O=C(NCCOc1ccccc1F)c1ccccc1SCc1ccc(F)cc1,0,0.22515154,14074 -43441,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1,0,0.19065163,16666 -43452,O=C(NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1,0,0.07959723,23318 -43465,O=C(Nc1ccccc1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.4759779,3530 -43466,CC(CCc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.27116793,11016 -43469,Cc1cccc(NC(=S)NCCc2c[nH]c3ccccc23)c1,0,0.5181365,2767 -43478,Cc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)o1,0,0.7988462,256 -43479,COc1ccc(-c2[nH]ncc2C=O)cc1,0,0.59007776,1718 -43503,COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)c(OC)c1,0,0.7855326,307 -43511,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.3432923,7389 -43546,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1,0,0.39531657,5539 -43562,Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.35176128,7061 -43567,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.266163,11317 -43591,CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.26046374,11681 -43594,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCC1CCCO1,0,0.24983989,12367 -43603,Cc1ccc(Cl)c(OCC(=O)Nc2sc(C)c(C)c2C#N)c1,0,0.57711536,1861 -43609,O=C(O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1,0,0.31652498,8550 -43623,O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1,0,0.3052238,9116 -43630,COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.35943428,6768 -43645,CCc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1,1,0.35085317,7099 -43657,COc1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(OC)c1,0,0.31799054,8473 -43661,O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.3073299,9012 -43664,Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4[nH]3)n2)cc1,0,0.3948003,5562 -43676,O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.19489846,16335 -43677,COc1cc(C2NC(=S)NC3=C2CCc2ccccc23)cc(OC)c1OC,0,0.8419983,143 -43684,COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7218368,600 -43730,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,0,0.29759973,9545 -43743,Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1,0,0.072714396,23480 -43787,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2934459,9760 -43795,O=C(Nc1cccc(Cl)c1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,1,0.55416375,2197 -43799,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C(c1ccccc1)c1ccccc1,0,0.46803817,3695 -43811,CCn1c(/C=C/c2c(C)n(CC)c3ccccc23)nc2ccccc2c1=O,0,0.74872327,458 -43821,Cc1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.30120382,9322 -43826,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.36460814,6582 -43846,Cc1cccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,0,0.28160682,10406 -43847,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.2862363,10151 -43860,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=Nc1ccccc1,0,0.49379754,3195 -43877,CN=C(Nc1cccc(OC)c1)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.18737872,16894 -43920,COc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1,0,0.24427009,12730 -43929,Cc1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1,0,0.6961821,773 -43935,COc1ccccc1/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.533192,2521 -43942,CCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.13705252,20533 -43944,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC,0,0.10062129,22600 -43948,Cc1cc(C)cc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.11453088,21915 -43949,O=C(NCCOc1ccccc1F)c1cc(F)c(F)cc1Cl,0,0.27385372,10850 -43950,COc1ccccc1OCCNC(=O)c1cc(F)c(F)cc1Cl,0,0.28139782,10412 -43960,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1,1,0.43809253,4387 -43970,Cc1ccccc1Nc1cccc2nonc12,0,0.54972416,2264 -43994,O=C(/C=C/c1ccc(Cl)cc1)NCc1ccco1,0,0.42321464,4749 -43998,CCOC(=O)CCC(NC(=O)CCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.17772374,17606 -44028,COc1nc(SC)nc(Cl)c1Cc1ccc(OC(C)C)cc1,0,0.38927108,5724 -44029,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.56527084,2033 -44033,Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1,0,0.1404702,20314 -44038,Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,0,0.59558934,1658 -44046,CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCC2,0,0.31150138,8804 -44083,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,0,0.534805,2488 -44108,CSCCC(C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)c2ccccc2C1=O,0,0.12508403,21323 -44112,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5374459,2442 -44124,O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.21068057,15142 -44137,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NNC(=O)c1ccc(OC)cc1,0,0.17388113,17905 -44149,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)NNC(=O)c1ccc(Br)cc1,0,0.1993815,16023 -44159,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(C)c1,0,0.6235792,1356 -44176,CCC(C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1536869,19423 -44198,O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.46766916,3705 -44199,CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12,0,0.46823114,3692 -44214,O=C(N/N=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccc(Cl)cc1,0,0.4351843,4447 -44218,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(C2CC2)cs1,0,0.39187443,5664 -44225,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccccc1)=N2,0,0.6663915,984 -44228,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.09449043,22864 -44229,COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2ccco2)c2ccccc21,0,0.69959944,748 -44232,CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccccc1,0,0.56334686,2055 -44263,CC1CC(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.22330563,14208 -44264,CC(=O)NC1=NN(C(C)=O)C(c2ccc(C(C)C)cc2)S1,0,0.1522282,19525 -44286,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1cccnc1,0,0.33366972,7796 -44312,Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12,0,0.5919878,1696 -44319,O=C(CSC(=S)N1CCOCC1)c1ccccc1,0,0.21819949,14584 -44328,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.18801385,16849 -44329,C=CCN1C(=O)C(Cc2ccc(OCC)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.37140545,6342 -44366,Cc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1C,0,0.43081006,4547 -44373,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1,0,0.7097522,685 -44382,COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC,0,0.51576436,2811 -44399,COc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1,0,0.64672935,1158 -44400,Cc1ccc(C(=O)NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.16731119,18426 -44402,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(O)c(OC)c2)CC1,0,0.48284328,3407 -44414,CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.5482125,2285 -44450,CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCC2,0,0.31150138,8805 -44453,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1,0,0.20632602,15490 -44458,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCCCC1,0,0.1442266,20068 -44498,O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.15436281,19373 -44506,CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21837232,14570 -44509,Cc1cc(NC(=O)CSCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1,0,0.08231919,23238 -44517,O=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1,0,0.15265982,19501 -44546,COc1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1,0,0.087185316,23101 -44558,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1,0,0.642861,1188 -44584,O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(F)c1,0,0.49637428,3145 -44588,COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC,0,0.6341303,1252 -44605,COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1,0,0.18081897,17392 -44614,COC(=O)c1ccccc1NC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.47177073,3615 -44625,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2)CC1,0,0.2109456,15112 -44639,Clc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1,0,0.4968855,3136 -44645,COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)CC1,0,0.19898307,16054 -44647,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21948023,14495 -44675,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1OC,0,0.15489876,19334 -44680,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C,0,0.33891115,7578 -44692,CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1,0,0.51967824,2742 -44736,CC(=O)CCc1c(C)nc2ccc(C(=O)O)cc2c1Cl,0,0.1498503,19697 -44738,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(F)cc4)s3)CC2)cc1,0,0.23980069,13028 -44757,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccccc2)cc1,0,0.18308811,17225 -44762,Cc1nn(CC(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.14758685,19871 -44788,COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1,0,0.24382752,12759 -44796,Cc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2,0,0.7795763,330 -44808,CC(C)(C)NC(=O)C(=O)NCc1ccncc1,0,0.14268942,20164 -44811,O=C(N/N=C/c1ccccn1)c1ccccc1,0,0.62274456,1364 -44813,CCCc1c(C)nc2c(Br)cccc2c1Cl,0,0.53408206,2499 -44826,COc1ccc(OC)c(NC(=O)C(=O)NCc2ccncc2)c1,0,0.2164372,14708 -44829,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(Sc1ccccc1)c1ccccc1,0,0.4739938,3562 -44830,COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.6026875,1590 -44834,Cc1ccccc1C(=O)NN1C(=O)CSC1=S,0,0.13068776,20965 -44850,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccnc3)C(=O)C12,0,0.31467775,8639 -44864,CS/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.33989847,7532 -44866,Cc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.23636732,13299 -44886,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1O,0,0.32441476,8184 -44931,Cc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-],0,0.3699104,6401 -44937,Cc1ccc(C(NC(=O)C2CCCCC2)c2c(O)ccc3ccccc23)cc1,0,0.6435557,1179 -44993,COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.16297334,18743 -44997,N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N,0,0.55290836,2218 -45010,CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1,0,0.39405152,5587 -45035,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.15572658,19251 -45040,CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.25461492,12068 -45080,CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1,0,0.24191445,12885 -45088,O=C(Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.27791715,10613 -45090,CC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.17129242,18126 -45092,CC(=O)c1nc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)sc1C,0,0.16903035,18285 -45095,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.29806006,9513 -45096,Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1,1,0.64673835,1157 -45108,CC(C)C1NC(=S)N(C2CCCCC2)C1=O,0,0.10896687,22226 -45118,COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncc(C)s3)c2C#N)cc1,0,0.88146085,80 -45146,Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1,0,0.43233222,4522 -45162,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.20459057,15631 -45180,Cc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.5704374,1947 -45190,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccccc3)c2c1,0,0.80408424,238 -45191,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc1OC,0,0.3454758,7303 -45193,COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccc(OC)c2OC)ccc1-n1cnnn1,0,0.16512452,18594 -45196,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.17681123,17689 -45216,Cc1ccc(/C=N/NC(=O)Nc2ccccc2)o1,0,0.58880544,1736 -45218,COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1O,0,0.72602034,571 -45230,O=C(Nc1ccccc1Cl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.4988671,3101 -45263,Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,0,0.47886044,3487 -45292,CCOC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.23820288,13162 -45301,Cc1occc1C(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6582378,1052 -45309,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O,0,0.5636107,2053 -45323,Cc1cccc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c12,0,0.5550293,2180 -45334,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n12,0,0.3219973,8286 -45356,Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C,0,0.2999483,9398 -45381,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1OC,0,0.28943434,9968 -45416,Cc1ccc(NC(=S)c2ccccc2)cc1,0,0.44261596,4277 -45426,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.38478547,5884 -45445,CN(C)c1ccc(/C=C2\CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)cc1,0,0.6101341,1510 -45471,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.17757915,17623 -45475,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.26972824,11099 -45495,CC(C)N(C)NC(=S)Nc1ccccc1,0,0.31250587,8761 -45509,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC)c(OC)c2)CC1,0,0.49377692,3196 -45521,CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1,0,0.5206762,2723 -45522,Cc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1C,0,0.2470847,12541 -45529,COc1ccc(CCNC(N)=S)cc1OC,0,0.3257744,8132 -45563,Cc1nnc(SCC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)s1,0,0.20684831,15458 -45576,CCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2,0,0.3201898,8368 -45592,CC1CC(=O)Nc2ccc([N+](=O)[O-])cc2N1C,0,0.40455928,5248 -45610,CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1,0,0.15787315,19105 -45648,Cc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.65845,1049 -45649,Fc1ccc(Nc2c(-c3ccco3)nc3ccccn23)cc1,0,0.6037215,1581 -45661,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)cc1,0,0.20507368,15598 -45686,O=[N+]([O-])c1cccc(-c2nnc3ccc4ccccc4n23)c1,0,0.42956495,4567 -45701,Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4cncc4C)nn23)c(C)c1,0,0.55314296,2217 -45706,O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.3297918,7953 -45708,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O,0,0.14080225,20291 -45714,Cc1nc2ccccc2nc(C)c1=NOCc1ccc(C#N)cc1,0,0.4371779,4413 -45717,Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)c2C)cc1,0,0.415495,4962 -45729,O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12,0,0.5024055,3043 -45740,COc1ccc(N(C(=O)CCl)C(C)(C(=O)Nc2c(C)cccc2C)c2ccccn2)cc1,0,0.6297982,1299 -45743,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.1865483,16957 -45744,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.44302255,4265 -45751,Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2C)c1,0,0.39791724,5465 -45756,CC1CCCCN1C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.34430888,7352 -45769,CCC(C)n1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccsc2c1=O,0,0.29438123,9706 -45777,Cc1ccccc1N/C(SCc1cccc(Br)c1)=C(/C#N)C(N)=O,0,0.23291978,13544 -45782,CCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.3991598,5418 -45795,O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.40664145,5184 -45831,CCOc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OCC,0,0.26173234,11612 -45839,CCCCCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,0,0.3421776,7428 -45860,N#C/C(=C\c1cccs1)C(=O)NCc1cccnc1,0,0.48269045,3409 -45915,CN(C)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.19119084,16633 -45934,OCc1ccnc(Cl)c1,0,0.2656008,11353 -45937,COc1ccc(N(C)C(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1,0,0.81806934,203 -45995,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)c1ccncc1,0,0.6322193,1274 -46010,COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1,0,0.3705487,6381 -46034,COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.1970001,16192 -46036,COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)CC1,0,0.08674212,23117 -46071,O=C(NCc1cccnc1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12,0,0.41987067,4845 -46090,Cc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12,0,0.5493733,2270 -46107,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3cc(Cl)ccc23)cc1OCC,0,0.20663188,15474 -46125,CCCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.4164187,4936 -46132,CC(C)NC(=S)N1CCn2c(nc3ccccc32)C1,0,0.17229979,18041 -46135,CC(/C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)=C\c1ccco1,0,0.40452775,5249 -46144,COc1cccc(NC(=O)N2CCC3(CC2)OCCO3)c1,0,0.25481105,12060 -46164,Cc1ccc2ncccc2c1[N+](=O)[O-],0,0.38051933,6026 -46193,Cc1ccc(C(=O)N/N=C(/CC(=O)c2cccs2)C(F)(F)F)cc1,0,0.37593165,6173 -46196,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1,0,0.37093195,6367 -46213,Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2nc3ccccc3s2)n1,0,0.2246985,14110 -46214,CC1S/C(=N/N=C2CCC(C(C)(C)C)CC2)NC1=O,0,0.24041775,12987 -46216,CCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.15391771,19399 -46237,CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12,0,0.4533692,4029 -46247,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)Cc2cccs2)cc1,0,0.21992281,14464 -46251,Fc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1,0,0.5651013,2034 -46255,O=C(NC(=S)NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.30356166,9196 -46268,COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1OC,0,0.2747553,10800 -46270,COC(=O)c1cn(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12,0,0.26956734,11109 -46294,O=C(CNC(=O)c1ccccc1Cl)N/N=C/C=C/c1ccccc1,0,0.23730569,13227 -46325,COc1cccc(C2SCC(=O)N2c2cccc(C)c2)c1OC,0,0.4394456,4352 -46372,COc1cccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c1OC,0,0.80642277,234 -46391,Cc1ccc(C(=O)N/C(=C/C=C\c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.35195985,7056 -46392,Cc1cc(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.21532385,14790 -46401,COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1,0,0.54583436,2320 -46409,COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3)c2C)c1,0,0.7590819,409 -46414,CCCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.53302646,2526 -46425,Cc1ccc(C(=O)OC2OC(=O)C(Cl)=C2N2CCOCC2)cc1,0,0.2638031,11470 -46445,Cc1cccc(Cn2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)c1,0,0.5192755,2749 -46451,C/C(=N\O)C(=O)NCCN(C)C,0,0.30739725,9008 -46485,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1ccccc1,0,0.50098926,3064 -46496,COc1ccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)cc1,0,0.5182015,2764 -46513,COc1ccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(OC)c1OC,0,0.71137065,674 -46525,Cc1ccccc1NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl,0,0.1695185,18245 -46541,COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1,0,0.39684278,5496 -46556,CCC(C)NC(=O)C/C(C)=N/NC(=O)COc1cc(C)c(Br)cc1Br,0,0.15702444,19166 -46575,O=C(c1ccc(F)cc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.496325,3147 -46586,C/C(=N\N=C\c1cccc(F)c1)c1nnn(-c2nonc2N)c1C,0,0.3757623,6182 -46594,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=Nc1ccccc1,0,0.5562867,2164 -46598,COc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.2812774,10420 -46611,CCCNC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1Br,0,0.12976626,21025 -46657,C[N+](C)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1,0,0.37613893,6167 -46662,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5ccc(C)c(Cl)c5)(C4)C2)C3)n1,0,0.1393236,20380 -46689,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(C)c2)CC1,0,0.15915884,19015 -46692,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.36428222,6592 -46695,CC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O,0,0.13680308,20548 -46704,Cc1ccc(N2C(=O)C3C4C=CC(CNC(=S)Nc5ccc(Cl)cc5)(O4)C3C2=O)cc1,0,0.5395863,2405 -46711,O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.51726305,2780 -46715,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(F)cc1,0,0.22265336,14257 -46720,Cc1cc(=O)[nH]c(N/N=C/c2sccc2C)n1,0,0.5630265,2056 -46726,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2,0,0.25688568,11914 -46741,O=C(CCSCc1cccc(Cl)c1)NCCC1=CCCCC1,0,0.090562694,22996 -46752,COc1ccc(NC(=O)C(c2ccccn2)N(C(C)=O)c2ccc(C)cc2)cc1,0,0.32793176,8022 -46758,CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1,0,0.35180292,7060 -46782,CCc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.4158424,4951 -46793,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1,0,0.40179822,5339 -46794,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1,0,0.37957197,6056 -46802,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)cc1,0,0.26026493,11699 -46803,COc1ccccc1NC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12,1,0.70650476,700 -46826,Cc1ccc(C(=O)O)cc1N=Cc1cc(Br)cc(Br)c1O,0,0.66652346,982 -46848,COc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1O,1,0.74214506,496 -46859,COc1ccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)cc1,0,0.19337286,16449 -46867,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccs1,0,0.16453731,18636 -46872,C=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O,0,0.1961236,16251 -46897,CN(Cc1cn(C)c2ccccc12)C(=S)Nc1cc(F)cc(F)c1,0,0.3852252,5869 -46903,Cc1cccc(C)c1NC(=S)N(Cc1ccco1)C1CCN(C(C)C)CC1,0,0.31963646,8401 -46905,CCOC(=O)C(NC(=O)N(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.21426924,14878 -46912,Cc1ccc(N=Nc2ccc(O)c3ncccc23)cc1,1,0.73570883,532 -46913,O=S(=O)(NC1CCCCC1Nc1ccc(Cl)cc1)c1ccccc1,0,0.20931228,15264 -46934,CN(C(=O)Cc1c[nH]c2ccccc12)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.2659751,11326 -46954,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc(Cl)cc1,0,0.17949219,17483 -46961,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1C,0,0.09660348,22777 -46970,CCOC(=O)c1ccc(NC(=S)N(CCCN(CC)CC)Cc2ccco2)cc1,0,0.21983854,14470 -46979,CCN(CC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.27285844,10916 -46997,COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC,0,0.10758842,22299 -47016,CCOc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1,0,0.5900416,1719 -47094,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccccc1Cl,0,0.24092124,12950 -47100,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cc(OC)c(OC)cc1OC,0,0.34692731,7231 -47101,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1ccc(OC)cc1OC,0,0.3280978,8015 -47112,S=C(Nc1ccccc1Cl)N(CCN1CCCCC1)Cc1ccco1,0,0.38675013,5818 -47127,CCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.13376085,20752 -47145,Cc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)nc1,0,0.71301323,664 -47149,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1,0,0.7484658,460 -47150,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)Nc3ccncc3)c2C)cc1,0,0.41206142,5050 -47152,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc2oc3c(c2c1)CCCC3,0,0.33485907,7744 -47179,CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3)C(=N)N12,0,0.5627693,2063 -47182,CCOC(=O)c1ccc(CNCc2ccc(C)cc2)cc1,0,0.36734125,6491 -47195,COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1OC,0,0.3350946,7730 -47208,Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C,0,0.93412846,29 -47214,COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1,0,0.29359818,9747 -47222,Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1,0,0.3760275,6171 -47252,CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(C)(=O)=O)cc1,0,0.20844,15343 -47257,Cc1ccc(S(=O)(=O)N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1,0,0.6174099,1432 -47261,O=C(O)CC1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O,0,0.4034605,5279 -47294,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccnc1,0,0.25292543,12159 -47300,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.16315936,18730 -47304,Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)nc12,0,0.5643863,2041 -47331,COc1cccc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)c1O,1,0.6821456,865 -47338,CCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc([N+](=O)[O-])c1,0,0.28741676,10079 -47352,O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1,1,0.81786776,204 -47357,COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1,0,0.4886416,3289 -47392,COC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C,0,0.34357795,7372 -47400,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1,0,0.2476419,12498 -47427,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)N2CCOCC2)cc1OC,0,0.1468641,19912 -47445,COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)ccc1O,0,0.15551274,19271 -47448,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)cc1,0,0.68509996,843 -47470,C=CCn1cc([N+](=O)[O-])nc1C,0,0.3120298,8787 -47483,COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1,0,0.69464594,781 -47485,CC(C)C(NC(=S)Nc1ccccc1)C(=O)O,0,0.32101983,8328 -47509,CCC(=O)Nc1c(C)n[nH]c1C,0,0.21324816,14944 -47516,C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1,0,0.7588303,410 -47522,Cc1ccccc1-n1c(O)c(/C=C/C=Nc2ccccc2)c(=O)[nH]c1=O,0,0.6144678,1465 -47531,Cc1ccc(C=Nc2cn[nH]n2)c(O)c1,0,0.58026326,1823 -47545,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccco1,0,0.23764253,13196 -47548,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)NCCO,0,0.10573294,22381 -47563,c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1,0,0.21365257,14921 -47568,Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)c2ccccc2)cc1,0,0.48118845,3437 -47572,CCc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.2183123,14575 -47597,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2ccc(C)cc2NC3(C)C)cc1,0,0.7137971,655 -47607,C=CCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21,0,0.55787337,2139 -47617,COc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1,0,0.7993869,255 -47627,Cc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c(C)c1,0,0.444486,4224 -47636,CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1,0,0.33227178,7857 -47637,CCCCn1c(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.7286296,562 -47640,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C)cc1,0,0.7608195,402 -47648,COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1,0,0.23614492,13313 -47666,CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.45559576,3986 -47670,Cc1oc2cc(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1,0,0.21199925,15026 -47680,COc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)O)c1OC,0,0.4056835,5213 -47683,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1,0,0.27552965,10756 -47700,C/C(=N\NC(=O)CCn1nc(C)cc1C)C(C)(C)C,0,0.17712863,17664 -47701,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.38321722,5929 -47721,CCC(CO)Nc1ncc([N+](=O)[O-])cc1C#N,0,0.2786284,10566 -47747,CCOC(=O)/C(C#N)=C\c1c(OCC)n(CC)c2ccccc12,0,0.66504216,993 -47768,Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl,0,0.701861,732 -47790,COc1ccc(CC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1,0,0.34320137,7391 -47800,CC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2,0,0.5292126,2581 -47805,CCCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1,0,0.5384998,2419 -47810,C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2,0,0.18304093,17228 -47819,CC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.35203195,7051 -47844,N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1,1,0.6725742,937 -47859,CCN(CC)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1,0,0.64646184,1161 -47866,CNC(=S)SCCOc1ccc(C)cc1,0,0.3364891,7675 -47869,O=C(NCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.1387159,20429 -47870,O=C(CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1,0,0.19515157,16320 -47895,Cc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.4589269,3899 -47899,COc1cc2[nH]c3c(Cl)ncnc3c2cc1OC,0,0.5187534,2758 -47920,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1,1,0.512499,2874 -47928,CCOC(=O)c1c(/N=C/c2cccc(C)c2O)sc2c1CCN(C)C2,0,0.5477548,2292 -47946,O=C(N/N=C/c1c[nH]c2ccccc12)c1sc2ccccc2c1Cl,0,0.8267113,180 -47956,O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1,0,0.39037088,5697 -47959,O=c1[nH]c2ccccc2cc1CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.49745148,3124 -47974,CCOP(=O)(OCC)C(O)c1ccc(Br)cc1,0,0.27819872,10603 -47987,O=C(N/N=C/c1ccc(Br)cc1)C(c1ccncc1)N1CCOCC1,0,0.27069792,11046 -47993,Brc1c(CSc2nc3ccccc3s2)nc2ncccn12,0,0.38152564,5986 -47994,O=[N+]([O-])c1ccc2nc(SCc3cn4cc(Cl)ccc4n3)[nH]c2c1,0,0.30948904,8912 -47996,Cc1cccc2nc(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)cn12,0,0.31350526,8704 -48005,Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.5496456,2265 -48041,Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1,0,0.3244609,8183 -48052,COc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,0,0.5736026,1906 -48086,Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)n1,0,0.7142111,653 -48087,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1,0,0.68482447,846 -48094,Fc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.7391516,513 -48105,Cc1ccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc2c1,0,0.5607826,2088 -48142,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,0,0.16307701,18737 -48175,Cc1cc(C)c(NC(=S)N2CCCC2C(=O)O)c(C)c1,0,0.17406474,17893 -48182,COc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1,0,0.47492135,3549 -48193,COc1ccc(-c2[nH]c(-c3cc(OC)c4c(c3)OCO4)nc2-c2ccccc2)cc1,0,0.6175955,1431 -48195,Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.27499324,10789 -48206,CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O,0,0.2035475,15705 -48209,O=C1N(c2cccc(Cl)c2)C(c2ccccc2)N2CCCN12,0,0.36406922,6599 -48221,O=[N+]([O-])c1cccc(C=Nc2cc3c(cc2Br)OCCO3)c1,0,0.70693874,696 -48227,CC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1,0,0.40763158,5156 -48267,CCOP(=O)(OCC)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.3864931,5829 -48271,CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1,0,0.54900223,2276 -48276,COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1,0,0.7237944,592 -48278,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccs1,0,0.25020632,12340 -48293,Cc1cccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12,0,0.3532384,6998 -48321,Cc1ccc(C2=Nc3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C2)c(O)c1,0,0.82011783,196 -48330,COC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.21151869,15056 -48331,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCOCC1,0,0.48188668,3427 -48332,CC(=C/C(=O)O)/C(=C/c1ccccc1)C(=O)O,0,0.2734935,10870 -48353,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.29007733,9931 -48364,CCCCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.38235825,5955 -48374,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(Br)cc1,0,0.5415046,2382 -48394,CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1,0,0.3178163,8484 -48398,O=C1CC(NNc2ccccc2)C(=O)N1c1ccccc1,0,0.25025678,12332 -48401,Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.35730547,6845 -48412,O=C(Nc1cccc2nsnc12)c1cccnc1Cl,0,0.44276994,4272 -48415,Clc1ccccc1Nc1nnc(-c2ccncc2)s1,0,0.40810528,5144 -48423,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1,0,0.22216538,14287 -48431,CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1,0,0.19467406,16354 -48448,COc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1,0,0.77246284,361 -48455,COc1ccc(/C=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.2685931,11178 -48466,O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.5125361,2873 -48467,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1,0,0.26976362,11097 -48489,COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)cc1,0,0.59582394,1654 -48494,O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2)s1,1,0.19659021,16224 -48509,CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32,0,0.7775151,342 -48532,O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1,1,0.29929224,9436 -48538,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCC(C(N)=O)CC3)nc12,0,0.45933822,3887 -48548,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1,0,0.53869545,2416 -48556,O=C(N/N=C/C=C/c1ccc(Br)cc1)C(O)c1ccccc1,0,0.4239384,4725 -48563,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.51006204,2919 -48573,COc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1,0,0.76595986,381 -48601,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/N1CCOCC1,0,0.22731304,13928 -48614,CC(C)c1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.3944041,5578 -48615,COc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.58393013,1784 -48617,COc1cccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c1,0,0.5086562,2931 -48618,Cc1cc2nc(SCCOC(=O)Nc3cccc(Cl)c3)nc(C)c2cc1C,0,0.5716073,1929 -48620,COc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,0,0.30918276,8924 -48621,CCOc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1,0,0.70104676,739 -48637,C/C(=N\NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1O,1,0.69391555,788 -48649,CC(C)(C)OC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21,0,0.2205063,14415 -48681,Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1,0,0.4422331,4286 -48682,O=C1/C(=C/c2ccccc2)Oc2cc(OC(=O)N3CCOCC3)ccc21,0,0.56160253,2080 -48723,CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.20067789,15908 -48746,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.6882702,820 -48755,Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1,0,0.55435836,2192 -48761,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.4792431,3481 -48766,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.41823933,4885 -48769,Cc1ccsc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.72001475,612 -48775,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.10555502,22389 -48795,CCC(CC)C1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1,0,0.44482777,4215 -48802,O=[N+]([O-])c1ccc(/C=N/n2cnc3ccccc32)s1,1,0.828108,176 -48817,N#C/C(=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1)C(=O)NCC1CCCO1,0,0.351628,7070 -48832,Nc1nc(NCCO)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.29312646,9778 -48838,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1,0,0.70242196,726 -48866,Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3SC(F)(F)F)n2)c(C)c1,0,0.8280942,177 -48873,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C,0,0.655499,1084 -48881,COc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1,0,0.7057821,709 -48921,COC(=O)c1ccc(NC(=O)CSc2nncc3ccc(OC)c(OC)c23)cc1,0,0.20593537,15521 -48926,O=C(O)CSC(=S)N1CCCCC1,0,0.16277374,18757 -48959,CCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.33381483,7789 -48970,C/C(=N/NC(=O)c1cccs1)c1ccco1,0,0.4885142,3291 -48987,N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(F)cc2)cs1,0,0.7021752,730 -48988,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1,0,0.62175435,1374 -49008,Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.6036347,1585 -49013,CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C)cc1,0,0.3594997,6765 -49019,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccs3)n2-c2ccc(C)cc2)cc1,0,0.28741744,10078 -49022,CCOC(=O)c1c(/N=C/C2=C(O)CCCC2=O)sc(C)c1C,0,0.46721926,3720 -49036,CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N2CCOCC2)cc1,0,0.5294883,2577 -49041,Oc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1,0,0.22792509,13888 -49050,CC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.21441343,14863 -49056,CCC(=O)N1CCC(c2ccc(OC)cc2)=N1,0,0.27771273,10626 -49090,CCOC(=O)CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12,0,0.58616865,1763 -49097,O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1,0,0.58919775,1731 -49122,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cc2ccccc2nc1Cl,0,0.4542741,4011 -49128,CCc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.1735875,17931 -49130,CCOC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O,0,0.19194877,16570 -49131,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCC(C)C3)nc12,0,0.44638357,4176 -49144,Cc1ccc2cc(/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(Cl)nc2c1,0,0.43493614,4455 -49149,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl,0,0.47344685,3574 -49163,O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1,0,0.40893844,5120 -49167,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc(OC)cc1,0,0.19472124,16348 -49183,COc1cc(C(O)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC,0,0.27720842,10656 -49201,Cc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1,0,0.45815974,3914 -49214,O=C(O)/C=C\C(=O)NC1CCCCC1,0,0.22272794,14250 -49223,CC1CC(C)CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1,0,0.4656875,3746 -49241,Cn1c(CN2CCN(C(=O)COc3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.3670235,6504 -49242,CC(C)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.24752165,12507 -49251,Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2ccc(Br)s2)c1,0,0.8637637,111 -49278,CCCCC(=O)N/N=C/c1c(O)n(CC)c(=S)[nH]c1=O,0,0.20439456,15642 -49293,CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.2599593,11720 -49303,O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1cccc(O)c1,0,0.69429094,783 -49305,Cc1ccsc1/C=C1\SC(N2CC(C)OC(C)C2)=NC1=O,0,0.54879206,2279 -49310,O=C(/C=C/c1ccccc1)Nc1ccc(CN2CCOCC2)cc1,0,0.48634043,3342 -49312,Cc1cccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.1780623,17582 -49320,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1,0,0.3078705,8984 -49351,CC1=[N+](C)N(c2ccccc2)C(=O)C1N=Cc1c(Cl)cccc1Cl,0,0.4239843,4722 -49378,COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1,0,0.40851694,5131 -49392,CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.26265347,11549 -49399,CNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccccc2)C1=O,0,0.18869147,16798 -49405,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.19956763,16007 -49409,Cc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)cc1,0,0.5714419,1931 -49412,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.21557797,14775 -49419,C/C(=N/N=C1/NC(=O)CC(C(=O)O)S1)c1ccccc1,0,0.24951938,12395 -49441,CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.18501458,17074 -49455,Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1,1,0.42938268,4570 -49462,CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2cc(C(=O)OCC)c1=O,0,0.28749356,10073 -49529,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1,0,0.20789687,15380 -49532,Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.7252941,576 -49542,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.7178761,626 -49552,Cc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1,0,0.16962638,18234 -49564,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1C,0,0.25514537,12036 -49574,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.30158526,9304 -49576,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.26210588,11583 -49581,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc3c(cc2c1=O)CCCC3,0,0.41490906,4977 -49583,CCc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.3883732,5751 -49598,O=c1[nH][nH]c(-c2ccccc2O)c1C(C[N+](=O)[O-])c1cccc(Cl)c1,0,0.59460866,1668 -49609,COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21,0,0.37367672,6250 -49679,O=C(O)/C=C/c1nc(-c2ccccc2)n2ccccc12,0,0.54017293,2397 -49680,C/C=N/NC(=O)c1cc(Br)ccc1O,0,0.65711385,1066 -49681,CCCCNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.2816086,10405 -49689,Cc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4277314,4620 -49701,COCCn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.54784137,2291 -49726,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.27039418,11061 -49732,CC(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.3161554,8570 -49738,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1,0,0.6456065,1167 -49753,COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)c(OC)c1,0,0.6995614,749 -49760,COC(=O)N/N=C/c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12,0,0.6631261,1011 -49766,COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.43878484,4368 -49767,CCN(CC)CCCNC(CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.17286326,17991 -49781,COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.20905297,15284 -49799,COc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.209029,15285 -49800,O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1,0,0.42555368,4673 -49801,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.20210868,15815 -49819,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.23971717,13035 -49823,CCOC(=O)Cn1c(=NC(=O)c2cccs2)sc2cc(C(=O)OC)ccc21,0,0.29681832,9579 -49837,Cc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F,0,0.23833328,13148 -49846,CCOC(=O)Cn1c(=NC(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21,0,0.32328886,8238 -49851,Cc1ccnc(NC(=O)C2(c3cccs3)CCOCC2)c1,0,0.2629458,11535 -49852,FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.37850207,6093 -49867,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,0,0.45329663,4034 -49880,COc1cccc(CNC(=O)C(=O)NCC(c2ccco2)N2CCOCC2)c1,0,0.09548525,22816 -49881,Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.19753432,16155 -49887,CCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.663973,1003 -49910,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)cc1,0,0.7567301,420 -49925,Cc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.27327687,10882 -49926,CCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.5339777,2502 -49938,Cc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1,0,0.27645993,10697 -49941,Cc1cc(C)cc(NC(=O)c2cc(Cl)sc2Cl)c1,0,0.62586486,1337 -49947,Fc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.10770048,22292 -49956,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)s1,0,0.37733844,6134 -49958,Cc1cccc(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C,0,0.08826787,23065 -49970,CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2,0,0.34761515,7207 -49981,CN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.3098932,8883 -49983,Cc1c(Nc2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C,0,0.4828262,3408 -49985,CCSc1nnc(NC(=O)C(C)Sc2nc3ccccc3[nH]2)s1,0,0.26374713,11475 -49987,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1,0,0.25213113,12227 -49988,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1,0,0.3701795,6393 -50010,COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1,0,0.40616655,5198 -50018,COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1OC,0,0.7350144,535 -50022,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1,0,0.64734983,1148 -50028,Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1,0,0.19244568,16532 -50039,S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl,0,0.75979227,405 -50048,COc1cc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc(OC)c1OC,0,0.70603216,707 -50097,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)o1,0,0.4090796,5116 -50106,COc1ccc2nc(NNC(=O)C3COc4ccccc4O3)sc2c1,0,0.5116226,2895 -50121,CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cc(OC)c(OC)c(OC)c1,0,0.8039268,239 -50128,Cc1cc(OCc2cn3cccnc3n2)ccc1Cl,0,0.3211374,8318 -50138,Fc1ccccc1/C=N/Nc1ncnc2nc[nH]c12,0,0.6058578,1561 -50142,CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1,0,0.56283575,2061 -50155,O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.25027707,12329 -50156,Cn1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21,0,0.4898602,3266 -50174,OCCN(CC(O)COc1ccccc1)CC(O)Cn1ccc2ccccc21,0,0.25576207,11994 -50181,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.2536176,12120 -50207,CN1CCN(/N=C/c2nc(-c3ccccc3Cl)n3ccccc23)CC1,0,0.4165104,4933 -50210,CCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.2114038,15067 -50225,Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-],0,0.35712987,6848 -50229,O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.08018787,23303 -50248,Cc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1,0,0.32194263,8290 -50253,Cc1cs/c(=N\N=C\c2cccc([N+](=O)[O-])c2)n1Cc1ccco1,0,0.5617319,2079 -50260,CCC(=O)N=c1sc2cc([N+](=O)[O-])ccc2n1CCOC,0,0.46089086,3849 -50267,O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1,0,0.9430081,19 -50274,Cc1ccc(C)c(CSC2=NCCN2C(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.28251415,10348 -50320,Cc1ccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.16085958,18891 -50326,CCONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.2530724,12153 -50344,COc1cc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC,0,0.5083688,2934 -50359,Fc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1,0,0.7478316,465 -50383,Cc1ccccc1OCCSCc1nc2ccccc2[nH]1,0,0.30719906,9016 -50388,O=C(COc1cccc2c1CCN(Cc1ccccc1)C2=O)NCc1ccco1,0,0.27821794,10601 -50390,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.19275077,16504 -50409,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.29564112,9641 -50413,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.17487937,17827 -50423,Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1,0,0.23591831,13332 -50440,Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21,0,0.2532256,12147 -50442,O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1,0,0.42103285,4812 -50445,COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)c(OC)c1,0,0.16597648,18529 -50465,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2727095,10930 -50474,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1[N+](=O)[O-],0,0.32559112,8137 -50475,O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2,0,0.5596631,2104 -50476,Cc1ccccc1-c1nsc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.36567315,6555 -50484,Nn1c(SCC(=O)NCc2ccccc2)nncc1=O,0,0.1304791,20975 -50494,COC(=O)Cn1c(=NC(=O)c2cc(OC)cc(OC)c2)sc2cc(OC)ccc21,0,0.3361139,7698 -50507,O=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccccc2)c2cc(F)ccc2N1,0,0.41334575,5023 -50508,CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccc(OC)cc4)CC3)c2c1,0,0.40766653,5154 -50514,Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3C#N)c2=O)cc1,0,0.29356176,9752 -50558,O=C(COc1ccc(Cl)cc1Cl)Nc1c(-c2cccs2)nc2ccccn12,0,0.52293485,2692 -50568,CS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.12058791,21561 -50573,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.40835658,5134 -50578,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2cccc(F)c2)c2ccc(F)cc12,0,0.3733842,6262 -50583,c1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.19531068,16311 -50591,O=C(Nc1ccccc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.3752213,6205 -50601,CCC(Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC,0,0.5804808,1820 -50603,Cc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1,0,0.39401856,5588 -50605,Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12,1,0.6804021,881 -50609,CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.20772457,15400 -50616,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccs3)cc12,0,0.43478513,4460 -50639,O=C(Cn1cc(SCc2ccc(Cl)cc2)c2ccccc21)N1CCOCC1,0,0.17645313,17718 -50648,COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC,0,0.2146494,14843 -50656,c1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.1934901,16441 -50668,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.2668929,11272 -50684,Cc1cccc(CSc2ccc(-c3ccco3)nn2)c1,0,0.2052937,15577 -50693,Fc1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.1615649,18843 -50700,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2525694,12191 -50713,COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C)cc1[N+](=O)[O-],0,0.21588546,14755 -50739,COc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)cc(=O)oc2c1,0,0.18711975,16917 -50740,Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccc(F)cc1,0,0.3934748,5610 -50751,CNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1,0,0.45779115,3925 -50768,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1-c1ccc(C)cc1,0,0.224987,14088 -50798,COc1cccc(CN(C)CC(=O)NCc2ccccc2Cl)c1,0,0.265214,11373 -50812,COc1cccc(/C=C/C(=O)NCCc2ccc3c(c2)OCCO3)c1,0,0.61163133,1501 -50831,CCC(C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1,0,0.2725759,10935 -50841,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.28847688,10020 -50863,COc1ccc(CN(C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(OC)c1,0,0.44931772,4116 -50872,COc1cc(OC)c(NC(=S)Nc2cccc(C)c2)cc1Cl,0,0.48841003,3293 -50892,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(Br)cc1F,0,0.33809757,7610 -50902,COc1ccccc1N1CCN(CC(=O)NC(=O)NCc2ccco2)CC1,1,0.18579462,17010 -50912,COCCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1,1,0.5605327,2092 -50916,CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21,0,0.3866746,5821 -50967,CCOc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2Cl)cc1,0,0.26845443,11186 -51000,NNC(=O)c1ccc(Cl)cc1,0,0.452853,4046 -51002,Cc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.436887,4420 -51056,Cc1cc(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1,0,0.6066582,1549 -51067,CCCCc1nc2ccccc2n1CC(=O)NN,0,0.37300175,6277 -51069,CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1,0,0.90506893,50 -51077,CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SCC(=O)NCCc1ccc(OC)cc1,0,0.31691793,8532 -51115,CCN(CC)CCNC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.33750513,7630 -51135,CC(C)(C)C1CCC(=NNC(=O)c2ccccc2-n2cccc2)CC1,0,0.34630093,7270 -51141,O=C(COC(=O)/C=C/c1ccco1)Nc1cccc([N+](=O)[O-])c1,0,0.13260995,20836 -51152,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccc(F)cc1,0,0.2882016,10035 -51174,O=C(COc1ccccc1)OC(C(=O)c1ccccc1)c1ccccc1,0,0.2794224,10525 -51181,COc1cc(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.27887663,10551 -51183,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.6861329,837 -51188,Cc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)cc1Cl,0,0.25068188,12300 -51191,O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br,0,0.7925974,281 -51201,COc1ccc(CCNC(=O)CSc2ccccc2)cc1OC,0,0.16002293,18953 -51204,CCOC(=O)N/N=C/c1ccc(F)cc1F,0,0.41777593,4898 -51230,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1,0,0.3989695,5427 -51240,COc1cc(-c2nnc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)o2)cc(OC)c1OC,0,0.42893532,4581 -51263,CN(C(=O)CSc1nnc(-c2n[nH]c3ccccc23)o1)c1ccccc1,0,0.28499502,10216 -51282,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)cc2)NC(=S)N1,0,0.32452944,8178 -51286,Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1,1,0.7191037,617 -51304,COc1ccccc1/C=N/OCC(=O)NCc1ccc2c(c1)OCO2,0,0.40934375,5110 -51325,Cc1cc(C)c2nc(SCC(=O)NCCN3C(=O)CSC3=O)cc(C)c2c1,0,0.16385148,18683 -51330,CN(C)C(Cc1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.30326018,9217 -51398,Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1,0,0.71861047,619 -51406,CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2nc1CC,0,0.5130774,2862 -51436,Cc1cccc2sc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)nc12,0,0.37328723,6269 -51442,N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2)cn(C2CCCCC2)c1=O,0,0.24136686,12918 -51476,CCOc1ccc(C(=O)NCC(=O)OCc2cc(C(C)=O)ccc2OC)cc1,0,0.18062375,17402 -51481,FC(F)(F)c1ccc(Oc2ccc3cc(Br)ccc3c2)nc1,0,0.5637641,2047 -51507,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12,0,0.30335438,9211 -51527,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccc1,0,0.16506442,18600 -51529,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCC1=CCCCC1,0,0.14046627,20315 -51560,CCc1ccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)cc1,0,0.3597957,6753 -51573,COc1ccc(Cl)cc1NC(=O)C(C)N(C)Cc1ccc(C(F)(F)F)cc1,0,0.27087176,11035 -51592,CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1,0,0.1361378,20590 -51605,COC(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.35587817,6890 -51620,COc1ccc(OCC(O)CNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.26413816,11453 -51621,CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)c1C,0,0.57966745,1829 -51633,Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1,0,0.14093244,20285 -51634,CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1,0,0.40555695,5219 -51637,CCCCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.043154273,23812 -51640,CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.20638973,15485 -51663,Cc1ccccc1NC(=O)Cn1c(NCC(C)O)nc2ccccc21,0,0.2431106,12802 -51669,CCOc1ccc(Oc2c(/C=N/NC(N)=O)c(C)nn2-c2ccccc2)cc1,0,0.6097885,1512 -51678,Nc1ccc(O)cc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1,1,0.33712155,7650 -51679,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1,0,0.21480894,14826 -51689,Oc1cccc2c(NC(=S)Nc3ccc(SC(F)F)cc3)cccc12,0,0.7678632,375 -51714,COc1cccc(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1,0,0.24386373,12754 -51723,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc(OC)cc2)c1C,0,0.3018551,9288 -51725,C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1,0,0.4486756,4133 -51752,COc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.5356224,2479 -51757,CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2N=Nc2ccc(N(C)C)cc2)cc1,0,0.30379984,9182 -51765,O=C1C=C(NCc2ccccc2)CCC1,0,0.26236874,11563 -51767,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccsc1,0,0.5260573,2635 -51776,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1,0,0.3268328,8080 -51818,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.42146787,4802 -51829,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.060481418,23687 -51830,CCCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.26972076,11101 -51836,O=C(NNC(=S)Nc1ccccc1Cl)C1CC1,0,0.18757646,16879 -51848,CN(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17866622,17544 -51860,CCOC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCC2,0,0.25274065,12177 -51866,CCc1nc2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2nc1CC,0,0.48713416,3317 -51870,CCOc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1,0,0.51519144,2825 -51877,Cn1c(N)c(C(=O)COC(=O)CSc2ccccc2)c(=O)n(C)c1=O,0,0.10768898,22294 -51889,Cc1cc(-c2csc(NC(=O)c3ccccc3C(F)(F)F)n2)c(C)n1Cc1ccccc1,0,0.5666734,2010 -51897,CN(C)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1,0,0.31564203,8592 -51906,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.13276222,20826 -51911,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccccc1,0,0.7136153,656 -51961,Cc1cccc(C(=O)c2c(N)sc3c2CCCC3)c1,0,0.4692958,3677 -51965,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1F,0,0.09428979,22875 -51966,CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc1cccc(Cl)c1,0,0.49268568,3216 -51969,Fc1ccccc1N1CCN(Cc2cccnc2)CC1,0,0.19061933,16671 -51998,CC(C)=NNC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.19261266,16516 -51999,CC(Cc1cccs1)NC(=S)Nc1ccccc1,0,0.3030395,9227 -52058,COc1ccccc1-c1cc(C(=O)N/N=C\c2cnn(C)c2C)c2ccccc2n1,0,0.649058,1136 -52063,Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21,0,0.7592259,407 -52072,CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)n1,0,0.23387294,13470 -52073,COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O,0,0.20611629,15504 -52074,CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.20971948,15235 -52089,Cc1c(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.2587782,11792 -52098,Cc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)c1,1,0.9166959,42 -52106,CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1,0,0.2501285,12347 -52115,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1,0,0.79939926,254 -52116,O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.5221712,2706 -52127,CCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.334911,7741 -52128,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.4619536,3826 -52129,COc1cc2c(cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12,0,0.64130247,1197 -52135,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2Cl)oc1C,0,0.45746934,3930 -52176,COc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.34016833,7519 -52211,Cc1ccccc1S(=O)(=O)NCc1cccnc1,0,0.19436377,16374 -52221,CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)O1,0,0.3178336,8483 -52229,CCOc1cc(C(=O)Nc2ccc(F)cc2)cc(Br)c1OC,0,0.44252142,4280 -52242,Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O,0,0.6187092,1418 -52248,COc1ccc(NC(=S)NCC2CCCO2)c(C)c1,0,0.20968904,15240 -52269,O=C(O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)O)n1,0,0.14068775,20298 -52296,CCOc1ccc(N=Nc2cc(C(C)C)ccc2O)cc1,0,0.4648211,3770 -52343,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,0,0.19604604,16259 -52365,Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3F)c2n1,0,0.31590936,8580 -52390,Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.25525805,12030 -52403,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1,1,0.10525647,22403 -52407,Oc1ccccc1C1OCC2(CO1)COC(c1ccccc1O)OC2,0,0.44151428,4303 -52414,C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O,0,0.4760294,3528 -52419,Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-],1,0.73660576,527 -52453,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCS(=O)(=O)C3)C2)cc1,0,0.11303851,21995 -52467,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1,0,0.20937768,15259 -52507,Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCC1,0,0.27571157,10739 -52520,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccc(OC(F)F)cc1,0,0.07816295,23360 -52542,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.2880804,10039 -52545,COc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1,0,0.67297465,933 -52558,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C(C)C)cc1Cl,0,0.21675475,14683 -52601,NC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1,0,0.22872953,13835 -52602,COc1ccccc1NC(=S)NCC1CCCCC1,1,0.2965455,9596 -52612,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1ccc(Cl)cc1Cl,0,0.38006493,6040 -52613,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1O,0,0.33831108,7604 -52634,O=C(O)c1nccnc1C(=O)N1CCN(c2ccccc2)CC1,0,0.11655911,21780 -52637,N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1,0,0.1093863,22199 -52639,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.16173953,18834 -52647,CC(C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.13164225,20904 -52653,CCNS(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1,0,0.20470265,15624 -52668,Cc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1,0,0.43792868,4391 -52669,CCC(C)NCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl,0,0.18043114,17418 -52672,O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1,0,0.5554492,2175 -52675,Cn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)n(C)c1=O,0,0.26864392,11175 -52686,CCCCn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)[nH]c1=O,0,0.46983021,3667 -52699,Cc1ccc2c(=O)c(/C=N/c3ncn[nH]3)coc2c1,0,0.3276189,8036 -52707,CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O,1,0.9003736,58 -52763,O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCc2ccccc2)s1,0,0.25122765,12272 -52774,COC(=O)c1ccc(NC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1,0,0.39419588,5582 -52811,COC(=O)c1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.20787315,15382 -52838,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc1,0,0.53636605,2461 -52856,Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1C,0,0.6206579,1390 -52859,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.50358194,3021 -52860,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1,0,0.5304252,2565 -52865,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccn2)c1,1,0.8760798,88 -52866,Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O,1,0.7397213,510 -52876,O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1,0,0.37522447,6204 -52900,CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-],0,0.1385157,20444 -52903,Cc1cc(C)cc(NC(=O)c2ccc3nc[nH]c3c2)c1,0,0.41350543,5017 -52934,Cc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1C,0,0.2110596,15103 -52945,NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.109099545,22219 -52966,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.45117873,4078 -52970,O=C(COC(=O)c1ccccc1)NCc1cccs1,0,0.15937838,18998 -52974,O=C(COC(=O)COc1ccc(Br)cc1)Nc1cccnc1Cl,0,0.15902552,19024 -52977,Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc2c(c1)OCO2,1,0.5927313,1683 -53042,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1,0,0.27927908,10534 -53057,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)c1ccccc1,0,0.124718286,21338 -53068,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc(Cl)c1Cl,0,0.4066189,5187 -53085,Brc1csc(/C=N/Nc2nc3ccccc3s2)c1,0,0.70992965,683 -53105,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.5350795,2482 -53124,Cc1nnsc1C(=O)Nc1ccccc1,0,0.24602506,12618 -53126,CC(O)C(O)C(O)C(O)/C=N/NC(=O)c1ccccc1,0,0.37521508,6207 -53132,C=CCc1cccc(C=Nc2cc(Br)ccc2O)c1O,0,0.69753736,762 -53143,Cc1cccc(C)c1NC(=S)NCCc1ccccn1,0,0.29888415,9462 -53146,O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccn1CCOc1ccccc1Cl,0,0.6095339,1516 -53151,COc1cc(/C=N/NC(=O)C(C)Nc2n[nH]c(=O)[nH]c2=O)cc(OC)c1O,0,0.4621593,3820 -53157,Cc1sc2ncnc(N/N=C/c3ccc(O)cc3)c2c1C,0,0.75120085,446 -53185,CCN(CC)C(=O)NC(c1ccc(C)c(F)c1)C(Cl)(Cl)Cl,0,0.21504782,14808 -53197,Cc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)no1,0,0.64019996,1207 -53222,CNC(=S)N/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12,0,0.681634,873 -53235,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1,0,0.53798246,2427 -53245,CNc1ccncc1S(=O)(=O)NC,0,0.22703403,13944 -53263,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.32412332,8196 -53264,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.40183708,5334 -53265,CC(=O)NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.323631,8221 -53271,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1,0,0.34829575,7185 -53273,COc1ccc(-c2nnc(NC(=O)CSc3ccccc3)s2)cc1OC,0,0.25161123,12260 -53301,CCc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.15539414,19286 -53309,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)C1CCCCC1,1,0.19209313,16560 -53314,CCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,0,0.26405698,11457 -53322,CCCCNC(=S)NNC(=O)c1ccc(Br)o1,0,0.34882325,7163 -53340,NNc1nc2c(Cl)c(Cl)ccc2s1,0,0.5999659,1621 -53391,COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1OC,0,0.22846133,13851 -53392,Cc1cc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1,0,0.6939845,786 -53393,CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1,0,0.8487147,132 -53431,NC1=NC(=O)C(CC(=O)c2ccc(Cl)cc2)S1,0,0.3197183,8392 -53435,CCC1=Nc2cc(C(=O)O)ccc2Sc2ccccc21,0,0.5570784,2150 -53448,Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.11505343,21884 -53450,COC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.08760867,23090 -53455,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2cc(OC)ccc2OC)c(=O)[nH]c1=O,0,0.5872591,1752 -53461,COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1,0,0.3209766,8329 -53478,COc1nnc(-c2ccccc2)s1,0,0.21403244,14893 -53508,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1,0,0.113416374,21970 -53513,Cc1ccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1C,0,0.49390075,3193 -53525,COC(=O)c1c(NC(=O)C2C3C=CC(CC3)C2C(=O)O)sc(C)c1C,0,0.16652387,18483 -53530,Cc1sc2nc(CC(N)=O)[nH]c(=O)c2c1-c1ccccc1,0,0.32991484,7945 -53564,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC,0,0.34182337,7445 -53580,CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.1652059,18589 -53603,Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.7200911,611 -53617,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1,0,0.17847367,17553 -53626,COc1cc(OC)cc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)c1,0,0.42824644,4604 -53642,O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.09581609,22805 -53661,CC(=O)Nc1cccc(NC(=O)COc2nncc3ccccc23)c1,0,0.13438842,20706 -53681,COc1cccc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1,0,0.7301084,557 -53711,Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12,1,0.7816964,320 -53714,Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1,0,0.3796937,6050 -53730,COc1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1OC,0,0.28470144,10242 -53736,C/C(=N\N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1,0,0.3334146,7804 -53741,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O,1,0.3855068,5858 -53760,O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O,0,0.65584165,1078 -53782,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)/C=C/c1cnn(C)c1,0,0.6287562,1314 -53802,COc1ccc(CCNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1,0,0.24190356,12886 -53803,COc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)cc1,0,0.19705214,16186 -53818,CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(Cl)c3)CC2)cc1,0,0.36348435,6620 -53828,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O,0,0.629746,1300 -53867,CC(C)C(=O)NC(NC(=O)C(C)C)c1ccc([N+](=O)[O-])cc1,0,0.18107058,17370 -53878,O=C1NC2(CCc3ccccc3C2)C(=O)N1CCOc1cccc(Cl)c1,0,0.46708357,3723 -53885,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1,0,0.59279907,1681 -53902,Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccccc3Cl)n2)cc1,0,0.32797506,8021 -53920,S=C(NCc1ccc(Cl)cc1)NC1CCCCC1,0,0.33979657,7539 -53925,COc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C,0,0.82512087,182 -53927,CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.7652923,383 -53932,CN1/C(=C\C(=O)c2cccnc2Cl)C(C)(C)c2ccccc21,0,0.71322656,663 -53947,COc1cc(C(=O)NC2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.17822197,17572 -53966,CCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O,0,0.16724478,18432 -53974,O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1,0,0.5338959,2505 -54003,CN(CCC#N)C(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.29271448,9790 -54005,COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C,0,0.29646695,9601 -54039,CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1,0,0.24907207,12412 -54071,Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.66131526,1024 -54074,Cc1c(Cl)cccc1NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,0,0.23852746,13126 -54076,Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1cccc(O)c1,0,0.27853063,10572 -54095,Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.5235876,2683 -54098,COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1,0,0.50143605,3057 -54110,CCC(=O)NCCNc1ccc([N+](=O)[O-])cn1,0,0.16286308,18750 -54151,C=CCOc1ccc(C(=O)CC)cc1OC,0,0.25891367,11786 -54163,Cn1c(Cc2ccccc2)n[nH]c1=S,0,0.303383,9206 -54169,NNC(=O)c1cccc(O)c1,0,0.3685154,6445 -54178,O=C(/C=C/c1ccco1)Nc1nc(-c2ccccc2)cs1,0,0.745927,475 -54203,CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OC)cc1OC,0,0.22998092,13740 -54233,COC(C(=O)Nc1ccc(Cl)cc1C)c1ccccc1,0,0.25170252,12256 -54235,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,0,0.273059,10898 -54246,CC(=O)N1c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C(=O)C1(C)C,0,0.33378223,7790 -54260,COc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1,0,0.24287154,12823 -54274,S=C(Nc1ccccc1Cl)N1CCCCC1,0,0.23839603,13140 -54308,COCC(=O)Nc1cc(Cl)c(OC)cc1OC,0,0.21411325,14890 -54329,Nc1cccc(C(=O)OCC(=O)c2ccccc2)c1,0,0.15581003,19242 -54337,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccccc1,0,0.49712154,3134 -54342,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3F)cc2)cc1,0,0.7512048,445 -54343,COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.052066673,23759 -54346,COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1OC,0,0.26452953,11414 -54392,CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O,0,0.2965826,9593 -54443,COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2C)cc1,0,0.27215797,10967 -54449,CCOc1ccc2nc(NC(=O)c3c([N+](=O)[O-])cnn3CC)sc2c1,0,0.62094855,1387 -54454,Nc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1,0,0.2598847,11724 -54455,Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C,0,0.51270294,2871 -54465,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O,0,0.48348054,3394 -54470,C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)NC1=S,0,0.6734859,929 -54474,N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.4287365,4587 -54501,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c1,0,0.48064342,3445 -54520,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1CC=C(c2ccccc2)CC1,0,0.4333367,4496 -54525,CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21,0,0.3917248,5670 -54581,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(Cl)c1,0,0.55443484,2189 -54583,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)ccc1Cl,0,0.055934936,23728 -54592,Cc1cc(SCC(=O)OCC(=O)NC(C)c2ccccc2)c(C)cc1Br,0,0.16784038,18372 -54609,COc1cc(-c2nc(C(F)(F)F)c(OC)o2)cc(OC)c1OC,0,0.60374266,1579 -54637,COc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-],0,0.6627412,1014 -54641,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.5842731,1781 -54642,COc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.30563357,9088 -54655,Cc1cc(OCC(=O)NC2CCCCC2)ccc1Cl,0,0.15213586,19529 -54679,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccccc1Cl,0,0.1047439,22425 -54688,CC(CNC(=O)C(C)(C)C)NC(=O)C(C)(C)C,0,0.09701577,22758 -54700,COCCCNC(=O)COc1ccc(Br)cc1Cl,0,0.15036823,19654 -54716,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1ccccc1F,0,0.24097717,12947 -54760,CC(C)=C1SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O,0,0.3566873,6861 -54766,CCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.7207888,606 -54775,CC1CCCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.36078656,6713 -54784,O=C(NC1CC1)c1cccc(Br)c1,0,0.27517092,10775 -54789,O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3)CC2)c1,0,0.4406649,4325 -54821,Cc1ccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.44175643,4297 -54824,CC(C)(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.542782,2356 -54841,Clc1cccc(Oc2ncccn2)c1,0,0.23545444,13365 -54844,Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1,0,0.3777935,6116 -54883,O=c1ccccn1CCOc1ccccc1Cl,0,0.2967864,9581 -54944,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1,0,0.15003848,19682 -54945,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.159137,19016 -54968,Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1,0,0.21135673,15075 -54969,CCOC(=O)Cc1nnc(Nc2ccc(C)cc2C)c2ccccc12,0,0.46684203,3727 -54971,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1,0,0.16492113,18609 -54985,COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1,0,0.44304168,4264 -54993,CCOc1ccc(N=C2NC(=O)/C(=C/C(=O)OC)S2)cc1,0,0.5256998,2640 -54994,N#CCCN(Cc1ccccc1)C(=S)Nc1ccccc1,0,0.43836454,4378 -54997,CCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.18845038,16814 -55002,Fc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.14587854,19980 -55010,COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1,0,0.4559142,3981 -55014,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCOCC1,1,0.36339244,6623 -55022,COc1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-],0,0.2988009,9471 -55037,C/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C,0,0.26352385,11493 -55043,O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C(F)(F)F,0,0.20305173,15747 -55079,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br,0,0.37795928,6112 -55120,COc1ccccc1-n1c(C)c2c(OC)cccc(=O)c2c1C,0,0.5456518,2323 -55124,O=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1,0,0.2600692,11709 -55127,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccccc2)c1,0,0.5000779,3082 -55157,Cc1cnn(CCC(=O)NNC(=S)NCC(C)C)c1,0,0.25333682,12139 -55178,CC(Sc1nnc(Nc2ccccc2)s1)C(=O)NC1CCCc2ccccc21,0,0.37757167,6126 -55188,CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC#N,0,0.56964964,1957 -55189,CCn1cc(C(=O)NCc2ccccc2Cl)cn1,0,0.19995077,15983 -55190,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C\c1ccco1,0,0.13357443,20761 -55191,O=C(NNC(=S)Nc1ccccc1)c1cccs1,0,0.43835488,4379 -55192,COC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1,0,0.37203515,6315 -55210,CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.4475513,4154 -55240,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,0,0.42086318,4819 -55263,COc1ccc(OC)c(NC(=O)CC2SC(=Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1,0,0.22771065,13902 -55264,CCN(C(=S)Nc1cccc(C)c1)c1ccccc1,0,0.3067991,9033 -55265,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.19237071,16541 -55288,COC(=O)CCc1sc(Nc2ccc(Br)cc2)nc1-c1ccc(OC)cc1,0,0.53567284,2478 -55289,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(Br)cc1,0,0.56541556,2032 -55324,O=C(NC1CCCCC1)c1ccc(Cl)c(NC(=O)c2ccccc2F)c1,0,0.20948482,15251 -55334,CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.22544223,14056 -55342,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1c[nH]c2ccccc12,0,0.48635668,3340 -55357,COc1ccccc1/C=C/C(=O)NC(=S)NC(C)C,1,0.5242211,2674 -55358,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CC2)c1OC,0,0.2557961,11992 -55379,CC(C)C(C)NCc1ccc(C(F)(F)F)cc1,0,0.21344429,14931 -55381,COCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1OC,0,0.6024584,1592 -55387,CCOc1cc(C(=O)NC(=S)Nc2cccnc2)cc(OCC)c1OCC,0,0.41869098,4873 -55405,COc1cc(CNC(C)(C)CO)ccc1OCC(=O)NC(C)(C)C,0,0.15802592,19092 -55433,CCC(C)c1ccccc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.25348842,12128 -55444,CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.10510717,22410 -55446,CCCCCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.27990875,10498 -55457,COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1,0,0.5545728,2187 -55468,CCCCCCC(=O)c1c(O)n(-c2ccccc2OC)c(=O)[nH]c1=O,0,0.266252,11310 -55486,CC(=O)Nc1ccccc1OC(C)C(=O)NC(C)c1ccc(F)cc1,0,0.14615062,19959 -55495,O/N=C1\CCCc2ccc(Cl)cc21,0,0.32471943,8172 -55508,COc1cccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)c1,0,0.27019262,11074 -55512,CN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.25823364,11828 -55516,N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.29781976,9530 -55538,O=C(CCSc1nnc(-c2ccccc2)o1)N1CCOCC1,0,0.025911491,23839 -55550,Cc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1,0,0.19614497,16249 -55577,Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3F)CC2)cc1,1,0.3666587,6520 -55598,COC(C(=O)Nc1ccc(C(C)=O)cc1)c1ccccc1,0,0.24582301,12631 -55618,COc1ccc(N/N=C(/C)c2cnnc(-c3ccccc3)n2)cc1,0,0.520172,2730 -55621,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2F)CC1,0,0.3259803,8118 -55668,COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O,0,0.4576966,3928 -55670,CO/N=C(\N)c1ccc([N+](=O)[O-])cc1,0,0.24693172,12553 -55675,CC(C)Cc1c2c([nH]c(=S)c1C#N)CCCC2,1,0.3905511,5695 -55683,Fc1ccc(CNCc2cccc(Br)c2)cc1,0,0.3325708,7840 -55687,Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl,0,0.2721873,10964 -55714,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)ccc12,0,0.33325878,7813 -55730,COc1ccc(-n2cc(-c3ccccc3)nc2SC)cc1,0,0.6235151,1358 -55755,COC(=O)c1ccc(N=C2N=C(Nc3ccc(C(=O)OC)cc3)c3ccccc32)cc1,0,0.74438804,484 -55777,COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OC,0,0.30205595,9275 -55778,COc1cc(NC(=O)c2cccc(C)c2)c(Cl)cc1[N+](=O)[O-],0,0.5190855,2751 -55789,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,0,0.20918089,15273 -55791,Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)c1,0,0.38815325,5759 -55799,C=CCn1c(C)cc(C2=NNC(=NC(C)(C)C)SC2)c1C,0,0.39769992,5476 -55811,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1,0,0.2337381,13478 -55819,CC1CN(C(=O)C2(C)CC2(Br)Br)CC(C)O1,0,0.31375608,8694 -55826,N#Cc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.4027706,5302 -55852,CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.07158952,23502 -55855,COc1ccccc1-n1cc(-c2ccc(Cl)cc2)[nH]c1=O,0,0.5999438,1622 -55863,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C,0,0.364343,6589 -55865,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C,0,0.45041803,4088 -55883,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.31544536,8598 -55884,COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)cc2)n(C)c1=S,0,0.46417174,3777 -55890,COc1cc(OC)cc(C(=O)NCCCN2CCN(CCCNC(=O)c3cc(OC)cc(OC)c3)CC2)c1,0,0.41865894,4875 -55893,COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1,0,0.39824656,5454 -55909,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)c1,0,0.46684018,3728 -55957,Cc1c(NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,0,0.089189686,23032 -55959,Cc1nc(NC(=O)C2CC2)sc1C,0,0.28254104,10347 -55971,CCOc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1,0,0.49859715,3107 -55972,Cc1ccc(NC(=O)c2sccc2C)cc1[N+](=O)[O-],0,0.44033495,4329 -55973,COC(=O)NNC(=O)COc1cc(C)c(Br)cc1C(C)C,0,0.19026664,16694 -55995,COc1ccc(C(=O)NNC(=O)Nc2ccc(C)cc2)cc1,0,0.31525227,8610 -56009,CCn1cc(/C=N\NC(=O)c2ccccc2Cl)cn1,0,0.46806654,3694 -56010,O=c1ncn(-c2ccccc2C(F)(F)F)c2ncccc12,0,0.4026798,5305 -56035,COc1ccc(CC(=O)O)cc1O,0,0.21958373,14486 -56056,COc1ccc2ccc(=O)oc2c1,0,0.31374866,8695 -56058,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(C)=O,0,0.52634,2631 -56062,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1[C@@H]2O)OCO4,0,0.52745724,2616 -56073,C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.48162583,3431 -56074,COc1ccc(C=O)cc1O,0,0.47381413,3563 -56086,Cc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1,0,0.45180818,4064 -56092,COc1cc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)cc1[N+](=O)[O-],0,0.45252803,4050 -56093,C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.146105,19961 -56105,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.12097366,21543 -56110,CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])SC2=Nc2cccc(C)c2C)cc1,0,0.38649267,5830 -56116,COc1cc(C(=O)NCc2ccc(C)cc2)ccc1OC(F)F,0,0.21796219,14599 -56121,CC1CCCN(C(=S)NCc2ccccc2)C1,0,0.18934155,16753 -56135,COc1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC,0,0.24416116,12737 -56137,Cc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1,0,0.12328046,21415 -56147,COc1ccc(NC(=O)Cc2c(F)cccc2Cl)c(OC)c1,0,0.27690396,10674 -56151,C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1F,0,0.21841192,14568 -56156,CC(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.14991163,19691 -56176,CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1,0,0.54240793,2362 -56186,Cc1c(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccn2c1CCC#N,0,0.72193015,599 -56187,COc1cccc(NC(=O)COC(=O)c2ccc(F)cc2F)c1,0,0.13339041,20781 -56201,CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1,0,0.3867951,5815 -56206,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1,0,0.63759375,1223 -56216,CCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(C(=O)OCC)c1,0,0.2003716,15936 -56223,COCC(C)n1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C,0,0.40741456,5161 -56227,Cc1ccccc1NC(=O)CCCSc1nc2ccccc2s1,0,0.33980328,7538 -56232,Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.18177171,17311 -56241,Cc1ccc(CNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.33193517,7871 -56245,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1,0,0.50438297,3010 -56249,CCSc1nnc(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)s1,0,0.16988628,18214 -56265,Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])c1,0,0.11707923,21747 -56298,CCOc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1OCC,0,0.13201582,20884 -56314,Cc1ccc2nc(CSc3nnc(Nc4ccccc4C)s3)cc(=O)n2c1,0,0.3293609,7974 -56328,CCOC(=O)c1c(/N=C/C2C(=O)CC(C)(C)CC2=O)sc(C)c1C,0,0.35935193,6772 -56348,CC(C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1,0,0.30310628,9222 -56367,CC1CC/C(=N/Nc2ccccc2)C(=O)N1,0,0.24670264,12573 -56393,Cc1ccc(Cl)cc1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.20091704,15886 -56424,Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1,0,0.11022167,22155 -56437,O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2F)CC1,0,0.21640903,14710 -56457,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Cl)s1,0,0.7416667,499 -56482,CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CC/C2=C/c1ccccc1,0,0.70929015,688 -56503,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.57549614,1876 -56504,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1,0,0.16036052,18926 -56510,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.086689495,23120 -56511,CC(Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1)C(N)=O,0,0.41895276,4868 -56520,CCc1cccc(CC)c1NC(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21,0,0.54307914,2351 -56540,C=CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1,0,0.5806498,1815 -56543,CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12,0,0.34087178,7494 -56552,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)cc4)C3=O)CC2=O)cc1,0,0.48207924,3421 -56569,Cc1cccc2nc(CSc3ccccc3C(=O)O)cn12,0,0.1354066,20629 -56609,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccc(Cl)cc1Cl,0,0.25308308,12152 -56615,C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccccc1OC(F)F,0,0.46545848,3753 -56621,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccs1,0,0.3967665,5500 -56624,CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccc1,0,0.22381106,14181 -56631,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O,0,0.10136543,22566 -56638,CNCc1cn2cc(Cl)ccc2n1,0,0.27106798,11022 -56651,CCCc1ccc(-c2cc(NC(=O)CSc3nnc(N)s3)n(-c3ccccc3)n2)cc1,0,0.27226776,10960 -56653,O=C(COc1ccc(Cl)cc1)OCc1csc(Nc2ccccc2)n1,0,0.3689892,6427 -56680,N#C/C(=C\c1cccs1)C(=O)NCc1ccccc1,0,0.5057188,2984 -56681,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CC(C)C,0,0.31736842,8506 -56687,CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21,0,0.33411926,7769 -56697,Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.14049228,20313 -56710,CNC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.33985135,7536 -56717,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21,0,0.28530303,10201 -56731,COc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.69655985,768 -56741,CCc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)cc1,0,0.5127598,2866 -56751,O=C(Nc1nc2ccccc2s1)C1=NN(c2ccccc2)C(=O)CC1,0,0.47136396,3625 -56772,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1,0,0.61048836,1508 -56774,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1ccc(OC)cc1,0,0.5619505,2073 -56778,COc1cc(CCC(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1OC,0,0.3235237,8225 -56783,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,0,0.18041615,17419 -56791,CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2cc(Br)ccc2OCC)c2ccccc2)n1,0,0.23709822,13243 -56796,COc1ccc(Br)cc1/C=N/Nc1cccc(C(=O)O)c1,0,0.3132919,8715 -56800,COc1cccc(Nc2nnc(SCN3C(=O)c4ccccc4C3=O)s2)c1,0,0.31040463,8863 -56807,CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1,0,0.26322737,11513 -56813,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C1CCCCC1,0,0.6005056,1615 -56819,Cc1ccccc1-n1nc(CSc2nc3ccccc3[nH]2)c(-c2ccccc2)c1N,0,0.4505667,4086 -56837,COc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1,0,0.19160518,16598 -56885,COc1cc2c(cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1)oc1ccccc12,0,0.1789329,17524 -56919,CC(=O)N1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.17223056,18049 -56933,COc1ccc(NC(=O)COC(=O)C2CCCCC2)c([N+](=O)[O-])c1,0,0.11078385,22118 -56952,O=C(Nc1nc2ccccc2s1)c1ccc(OCC2CCCO2)cc1,0,0.34329474,7388 -56956,CCn1c(=O)c(C(=O)CN2c3ccccc3CC2C)c(N)n(Cc2ccccc2)c1=O,0,0.37590018,6174 -56986,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.28539452,10198 -56989,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1,0,0.10460364,22430 -56996,CCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2376304,13197 -57009,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3Cl)[nH]c2c1,0,0.16290921,18746 -57029,COC(=O)c1ccccc1NC(=O)CNc1cc(OC)c(OC)cc1C,0,0.28041026,10467 -57045,CCOC(=O)/C(N=Nc1sc(C(=O)OC)c(C)c1C(=O)OCC)=C(\O)CCl,0,0.8172434,206 -57048,CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.5637223,2049 -57054,Cn1cc(C(=O)N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc([N+](=O)[O-])cc3)CC2)ccc1=O,0,0.6167405,1443 -57059,C/C(=N\Nc1nc2ccccc2[nH]1)c1cccs1,0,0.6440248,1176 -57065,O=C(OCC(=O)N1CCCc2ccccc21)c1cccnc1Cl,0,0.23626794,13306 -57069,COc1ccc(C(=O)Nc2ccc(Oc3nc(C)nc4sc(-c5ccccc5)cc34)cc2)cc1OC,0,0.6339713,1255 -57084,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1,0,0.14888468,19773 -57102,CC(C)NC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.35161343,7072 -57109,COc1ccc(-c2csc(NC(=O)COC(=O)c3ccco3)n2)cc1,0,0.14798288,19836 -57114,COc1cc(CCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.5678774,1981 -57115,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1,0,0.40095434,5371 -57122,CCc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1,0,0.818084,202 -57124,CCOc1ccccc1CSc1nc2ccccc2[nH]1,0,0.21252629,14989 -57142,COc1ccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)cc1,0,0.3925377,5643 -57144,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.2507669,12294 -57147,CCCNC(=O)COc1ccccc1[N+](=O)[O-],0,0.18182093,17303 -57149,N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.54415345,2332 -57160,Cc1cc(C)nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1,0,0.28991905,9940 -57169,CCC1CCC2(CC1)NC(=O)N(CC(=O)c1c(C)[nH]c3ccccc13)C2=O,0,0.23083138,13682 -57187,CC(C)N(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.11621951,21815 -57228,CCOC(=O)c1sc(NN=C(C(=O)OC)C(=O)OC)c(C(=O)OCC)c1C,0,0.42960227,4565 -57233,CCOC(=O)N1CCC(=NNC(=O)COc2cccc(C)c2)CC1,0,0.2019893,15824 -57242,CCOC(=O)c1c(C)nc(SC)c(C#N)c1-c1ccccc1,0,0.401646,5347 -57246,Nc1nnc(SCC(=O)OCc2ccccc2)s1,0,0.09447266,22865 -57252,COc1ccccc1CNC(=O)COC(=O)Cc1c(Cl)cccc1Cl,0,0.15536408,19288 -57268,CCOC(=O)c1sc(NC(=O)Nc2ccccc2Cl)cc1C,0,0.38625136,5838 -57269,CCOc1ccccc1NC(=S)NCC1CCCO1,0,0.23064478,13693 -57271,CN(C)C(CNC(=O)c1cccc(OC(F)F)c1)c1ccco1,0,0.12420154,21366 -57281,COc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1,0,0.56964016,1958 -57292,CCc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.19970685,15999 -57299,Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C,0,0.24022162,13002 -57318,CC(NC(=O)Nc1ccc(F)cc1)C(c1cccs1)N1CCCC1,0,0.13159122,20908 -57343,Cc1cc(C(=O)N/N=C2\CCCc3ccccc32)c(C)o1,0,0.5678735,1982 -57351,Cc1ccc(NC(=O)C(OC(=O)c2cc(C)oc2C)c2ccccc2)cc1,0,0.4118435,5059 -57374,O=C(CSc1nc(-c2ccccc2)cs1)Nc1cccc([N+](=O)[O-])c1,0,0.30153134,9308 -57416,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(OC(F)F)c(Cl)c1,0,0.4734638,3572 -57418,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)cc1,0,0.31722802,8511 -57432,CCC(C)(C)NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.2239698,14168 -57435,CCOc1ccc(CCNC(=O)CSc2nn(-c3ccc(C)c(Cl)c3)c(=S)s2)cc1OCC,0,0.16523725,18584 -57437,O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl,0,0.32839507,8008 -57440,O=C(/C=C/c1ccccc1Cl)N(c1ccccn1)C1CCCCC1,0,0.57218784,1919 -57492,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2[nH]1,0,0.2691344,11136 -57501,COC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.3084076,8959 -57506,O=C(/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2,0,0.8652099,108 -57523,C/C(=N\N=C(N)N)c1cccc([N+](=O)[O-])c1,0,0.3685079,6446 -57526,Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.16247535,18779 -57537,CCOC(=O)N1CCC(=NNC(=O)COc2ccc(OC)cc2)CC1,0,0.21441145,14864 -57538,Cc1cc(C)cc(NC(=O)C(OC(=O)C2=COCCO2)c2ccccc2)c1,0,0.38693812,5810 -57555,CCOc1cc(C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1CCCCC1,0,0.12945077,21044 -57561,CCN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.6419303,1193 -57578,O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F,0,0.0765702,23398 -57635,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nc2ccccc2s1,0,0.2946755,9689 -57643,CSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1ccc(C)cc1,0,0.1873117,16900 -57654,CCC(C)NC(=O)COc1ccccc1[N+](=O)[O-],0,0.12713873,21201 -57659,COc1cc2c(cc1NC(=O)C(C)NCc1ccccc1)oc1ccccc12,0,0.45816448,3912 -57693,CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.20943213,15256 -57700,O=C(COC(=O)c1cccc(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.23245306,13577 -57708,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1,0,0.4383275,4380 -57710,COc1cc(C(=O)Nc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc(OC)c1OC,0,0.6247743,1351 -57724,CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C,0,0.2392863,13065 -57725,COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC,0,0.534364,2496 -57740,Nc1n[nH]c(CCCO)n1,0,0.22329542,14210 -57760,Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c1C,0,0.60609716,1558 -57761,COc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.08668024,23122 -57782,COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.31418085,8670 -57801,N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2,0,0.35138533,7082 -57815,COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC,0,0.4751792,3544 -57821,Cc1ccc2c(COC(=O)CNC(=O)c3ccccc3)cc(=O)oc2c1,0,0.23110728,13663 -57844,COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC,0,0.4073123,5163 -57855,CCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cccnc2)cc1,0,0.09812788,22710 -57892,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12,0,0.25704637,11901 -57894,COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1,0,0.66443956,997 -57939,CCNC(=S)Nc1ccc2cn[nH]c2c1,0,0.22728659,13931 -57962,O=C(Oc1ccccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.35207382,7046 -57976,COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1,0,0.802622,244 -57985,O=C(CSc1ccc(Br)cc1)Nc1ccccc1Oc1ccccc1,0,0.3378624,7617 -57989,Cc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1,0,0.07815395,23361 -57997,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2c(C)cccc2C)s1,0,0.43966943,4345 -58021,CS(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.2623497,11566 -58025,CC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1,0,0.50470144,3008 -58041,CCc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3CC)n2)cc1,0,0.2576502,11852 -58043,COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1,0,0.5206271,2724 -58092,CCc1cccc(CC)c1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1,0,0.25006872,12352 -58095,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.11781642,21706 -58116,Cc1cc2occ(CC(=O)NCc3cccs3)c2cc1C(C)C,0,0.40713975,5169 -58160,CCc1cccc(C)c1NC(=O)CO/N=C(\C)c1cc2ccccc2o1,0,0.36785087,6468 -58169,O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1,1,0.22710529,13940 -58171,CC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1C,0,0.5913088,1704 -58185,O=C1CN(C(=O)COc2ccccc2F)c2ccccc2N1,0,0.20409606,15663 -58199,O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1Cl,0,0.48823383,3299 -58200,O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)C1=COCCO1,0,0.39418027,5584 -58231,c1ccc2c(c1)CCN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C2,0,0.5724009,1917 -58243,O=C(CNC(c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.36819717,6460 -58247,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1,0,0.6959868,774 -58253,O=C(COC(=O)c1cccc(Cl)c1Cl)NCCN1C(=O)CSC1=O,0,0.11032703,22150 -58256,O=C(COC(=O)c1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O,0,0.09338301,22907 -58258,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1,0,0.61532885,1459 -58268,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.11586611,21838 -58278,COc1cccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)c1,0,0.26486787,11394 -58280,Cc1cnc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1,0,0.28629693,10146 -58294,CC(=O)/C(N=Nc1ccc2c(c1)OCO2)=C(\C)O,0,0.20162341,15841 -58295,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1C,0,0.39300793,5621 -58302,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.22699396,13951 -58325,CC(=O)c1ccc(NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1,0,0.5027095,3037 -58338,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c(C)c1,0,0.08145779,23260 -58346,Cc1cc(Cl)ccc1N=C1N=C(N)c2ccccc21,0,0.71214163,668 -58350,O=C(COC(=O)COc1ccc(Br)cc1)NCCC1=CCCCC1,0,0.1124655,22029 -58363,CC/C(C)=N/Nc1cccc([N+](=O)[O-])c1,0,0.30955088,8908 -58365,CCOc1ncccc1C(=O)OCc1ccccc1,0,0.15815035,19079 -58370,COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.6281893,1319 -58378,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1,0,0.30864635,8949 -58394,CC(C)Oc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.33354488,7799 -58418,CCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1,0,0.20429489,15647 -58421,CCCCNC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.13333409,20784 -58429,Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1C,0,0.14774835,19857 -58439,COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)CCC2,0,0.6724722,938 -58446,Cc1cccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)c1,0,0.28290734,10333 -58452,CN(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)Cc1ccc(Br)cc1,0,0.32926983,7975 -58465,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1,0,0.29259077,9797 -58466,CCNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1,0,0.33725435,7641 -58481,Cc1ccc(NC(=O)CN(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.19780971,16129 -58484,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl,0,0.061379272,23674 -58502,Cc1c(/C=N/NC(N)=O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.6376402,1222 -58512,CC1(C)C2CC=C(/C=N/NC(=O)c3ccc(Cl)cc3)C1C2,0,0.61823446,1421 -58516,COC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1,0,0.2802831,10475 -58519,CCO/C=C1\N=C(c2ccc(F)cc2)OC1=O,0,0.19894645,16057 -58548,CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.526279,2633 -58564,Nc1nnc(SCCCC(=O)c2ccc(F)cc2)s1,0,0.12789497,21157 -58571,CCOc1ccccc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.33079,7912 -58598,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3nccs3)cc12,0,0.5228489,2695 -58608,O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCc1ccc(F)cc1,1,0.46285173,3809 -58609,CCCCn1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O,0,0.3009857,9334 -58610,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.43072915,4549 -58613,COCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(Cl)ccc2c1=O,0,0.27834168,10588 -58623,O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccccc1,0,0.23880404,13106 -58641,CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1,0,0.6224304,1365 -58657,CC(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1,0,0.15547189,19274 -58673,CCN(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1nc2cc(Cl)ccc2s1,0,0.33711132,7651 -58686,CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1,1,0.7615175,398 -58698,COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1,0,0.09595043,22802 -58700,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)Cc1ccc(Br)cc1,0,0.24842398,12463 -58742,CCCC(C)NC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1,0,0.28827718,10028 -58780,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1,0,0.25999632,11715 -58783,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N,0,0.1410827,20278 -58800,Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.30281398,9239 -58814,C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08706836,23107 -58822,CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1,0,0.581344,1810 -58839,C/C(=N\OCC(=O)NCc1ccccc1)c1ccccc1,0,0.44897592,4125 -58845,Cc1cccc(NC(=S)NCc2ccncc2)c1C,0,0.15641662,19204 -58874,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1,0,0.16787961,18369 -58882,Cc1cc(Nc2nc(Cl)c(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.64592534,1165 -58893,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1,0,0.47727466,3515 -58911,Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.23413454,13459 -58917,Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCl,0,0.7584321,411 -58922,COc1ccc(OCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.24265338,12840 -58927,Cc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.29092252,9883 -58950,Cc1ccc2nc(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)[nH]c2c1,0,0.36237752,6659 -58958,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1,0,0.26442274,11427 -58992,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)s1,0,0.50934714,2923 -58995,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19975585,15994 -59001,CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3COc4ccccc4O3)C2=O)cc1OC,0,0.59782654,1636 -59005,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccccc1F,0,0.14661554,19929 -59011,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2O1,0,0.17458363,17861 -59025,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC,0,0.20928098,15267 -59032,CCCNC(=O)COC(=O)/C=C/c1ccco1,0,0.17324169,17960 -59048,O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccccc1Cl,0,0.5857112,1769 -59062,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.46049115,3858 -59070,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12679364,21215 -59092,COc1cc(-c2nnc(CSc3nnc(N)s3)o2)cc(OC)c1OC,0,0.27563658,10746 -59095,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,1,0.6478281,1144 -59097,CCNc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-],0,0.13996139,20341 -59115,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.58779293,1747 -59121,Cc1cc(C)c(C#N)c(Cl)n1,0,0.44262198,4276 -59142,CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.16174221,18833 -59196,CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1,0,0.40056634,5376 -59234,CC1CCCCN1CC(=O)NC(=O)NCc1ccccc1,0,0.23174584,13624 -59238,Cc1ccc(-n2nnnc2SCC(=O)NC2CCCc3ccccc32)cc1,0,0.2845363,10249 -59254,Cc1nc2ccccc2nc(=O)c1NNc1ccccc1,0,0.47373176,3565 -59259,Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.4963845,3144 -59265,CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1,0,0.18680596,16942 -59269,CCN(CC)c1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)cc1,0,0.5946663,1665 -59284,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4ccc(OC)c(OC)c4)C3=O)CC2=O)cc1,0,0.44450858,4223 -59285,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F,0,0.14093244,20286 -59286,CC(NC(=S)Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1,0,0.16830833,18343 -59288,Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2)s1,0,0.07019259,23529 -59298,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.16206458,18806 -59315,C=CCNC(=S)Nc1ccc(Br)cc1F,0,0.2398189,13027 -59320,C=CCN=C1NN=C(c2cc(C)n(CC=C)c2C)CS1,0,0.43497548,4453 -59322,O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NC1CCS(=O)(=O)C1,0,0.16648103,18488 -59324,COc1cccc(/C(C)=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.5708655,1940 -59376,Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)nn12,0,0.18043247,17417 -59387,CC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.22690527,13956 -59388,CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2072747,15433 -59407,CCOc1ccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)Cc2ccco2)cc1,0,0.2040434,15666 -59410,CC(C)CNC(=O)COC(=O)/C=C/c1ccco1,0,0.24955311,12393 -59434,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(F)c1,0,0.087369084,23097 -59437,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(F)c(F)c1,0,0.16476876,18620 -59438,COC(=O)C1CCN(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.12910993,21070 -59442,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)n1,0,0.7773699,343 -59467,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3cccs3)c2)cc1,0,0.061604306,23668 -59473,CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1,0,0.28662375,10127 -59476,Cc1ccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c(C)c1,0,0.39264554,5641 -59478,CC(C)CNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.21956387,14489 -59482,N=C1c2ccccc2CN1NC(=O)c1ccccc1,0,0.3410342,7486 -59503,S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12,0,0.5976014,1639 -59509,O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.5751999,1879 -59535,Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.51596993,2803 -59555,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O,0,0.55613214,2166 -59583,CC(C)CC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.12288362,21445 -59586,Cc1ccc(C)c(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,0,0.5720805,1921 -59593,Cc1cccc(N2Cc3ccccc3C2=NC(=O)c2ccc(Cl)nc2)c1,0,0.6568086,1068 -59602,CN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.30255115,9252 -59604,CCOC(=O)N/N=C/c1cc(OC)c(O)c(OC)c1,0,0.5466876,2308 -59611,Nc1ccc(Oc2ccc(Br)cc2)cc1,0,0.37760505,6124 -59613,O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.50931007,2924 -59627,CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)n[nH]c1=O,0,0.094945215,22842 -59639,Cn1cccc1CC(=O)NNC(=O)Nc1ccc(Cl)cc1,0,0.20385472,15683 -59658,COc1ccc(OC)c(NC(=O)COC(=O)CSc2ccc(Cl)cc2)c1,0,0.14834207,19817 -59667,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.14469704,20036 -59669,Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1,0,0.6209747,1385 -59706,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1,0,0.46986476,3666 -59720,COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.14147656,20251 -59753,NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.16719894,18435 -59755,O=C(Cn1cncn1)NCc1ccc(Cl)cc1,0,0.1815793,17328 -59758,CC(C)(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1,1,0.7820051,318 -59763,COc1ccc(/C=N/OCC(=O)N(Cc2ccc(OC)cc2)c2ccccc2C(=O)O)cc1,0,0.3639771,6605 -59781,Fc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1,0,0.81913584,200 -59789,COc1cc(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc(OC)c1OC,0,0.7061596,706 -59791,O=C(COC(=O)/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1,0,0.25393108,12106 -59794,O=C(Nc1cccc(O)c1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.6922064,797 -59800,CN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.17110485,18142 -59819,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)cc1,0,0.23714183,13239 -59824,CCCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.2222098,14282 -59825,CC(Oc1ccc(F)cc1)C(=O)NN,0,0.2661872,11316 -59833,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)CC(C)O1,0,0.17416637,17887 -59883,Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12,0,0.1642696,18662 -59886,CSc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1,0,0.5311033,2556 -59891,COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.12207168,21485 -59916,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.21604602,14747 -59927,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)c1,0,0.3002311,9377 -59930,Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.32183203,8297 -59999,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1O,0,0.41177064,5060 -60007,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)C2=O)cc1,0,0.1542671,19380 -60019,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.23966755,13040 -60039,O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccc(O)cc1,0,0.6183955,1420 -60044,CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1,0,0.78716767,304 -60046,CCOc1cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1O,0,0.440696,4323 -60049,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1,0,0.40566552,5214 -60073,O=C(COC(=O)c1ccccc1O)Nc1cccnc1Cl,0,0.25942922,11759 -60087,Nc1nccnc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09368989,22897 -60096,NS(=O)(=O)c1ccc(CCN=Cc2ccccc2O)cc1,0,0.42431515,4708 -60106,O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.37730077,6137 -60128,Cn1cc(C(=O)N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)ccc1=O,0,0.77882516,332 -60130,CCCC1CCC(=NNC(=O)CNc2ccc(OC)cc2)CC1,1,0.2801114,10487 -60136,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1,0,0.20871499,15311 -60149,O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20785856,15385 -60151,Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O,0,0.68178004,871 -60154,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.31348422,8707 -60157,COc1ccccc1N(CC(=O)NCC(C)C)S(=O)(=O)c1cccs1,0,0.42969108,4563 -60173,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C,0,0.24743871,12515 -60179,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1,0,0.41704458,4921 -60185,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.25229716,12212 -60189,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.1212747,21526 -60221,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)ccc1F,0,0.11005862,22165 -60231,O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccc(O)cc1,0,0.80681735,231 -60233,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1,0,0.69787484,760 -60253,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12,0,0.25012225,12349 -60266,Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.47444323,3555 -60267,O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2,0,0.106634274,22343 -60277,CCN(C(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19602953,16262 -60290,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2F)CC1,0,0.17060634,18171 -60295,COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)N1CCCCC1,0,0.23765023,13195 -60302,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.12355514,21399 -60336,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccc(C)s2)ccc1Cl,0,0.2599949,11716 -60346,CC(=O)N1N=C(c2ccccc2O)OC1(C)CC(=O)Nc1ccccc1,0,0.41962007,4851 -60368,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12,0,0.17394894,17901 -60390,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.12777866,21160 -60441,CC(C)(C)C1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.38829646,5754 -60442,O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.17967145,17468 -60449,CCc1cc2c(=O)[nH]c(Cc3ccc(OC)cc3)nc2s1,0,0.5134347,2856 -60461,O=C(NCc1ccccc1)c1ccc(OCC2CCCO2)cc1,0,0.17759621,17621 -60487,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3OC)ccc2N2CCCCC2)cc1,0,0.46087283,3850 -60493,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c(C)cc1[N+](=O)[O-],0,0.13284504,20820 -60496,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.24784309,12489 -60514,CCOc1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.17358892,17929 -60537,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OC,0,0.25892675,11783 -60577,O=C(Nc1cccc(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.20327441,15733 -60578,O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.22355571,14195 -60593,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2ccccc2)c1,0,0.2784832,10575 -60596,O=[N+]([O-])c1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.2770437,10664 -60597,COc1ccc(CNC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC,0,0.24959725,12389 -60606,CCOC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1,0,0.49661887,3139 -60624,O=C(Cn1c(-c2ccccc2Cl)nc2ccccc21)Nc1cccc(Cl)c1,0,0.5505456,2251 -60630,O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl,0,0.4859057,3348 -60640,O=C(COC(=O)Cn1nnc2ccccc21)Nc1ccccc1Br,0,0.12670986,21219 -60650,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2n1,0,0.27875054,10561 -60659,CCCN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,1,0.2907078,9895 -60666,Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.07365758,23458 -60667,COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1,0,0.48925102,3279 -60673,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.28025404,10477 -60679,COc1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.14640392,19943 -60696,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2SC)c1OC,0,0.30474418,9139 -60701,COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCOCC1,0,0.34680197,7239 -60717,CN(C)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.36548513,6559 -60726,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1F,0,0.20529513,15576 -60728,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.17190123,18075 -60739,COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1,0,0.4630478,3799 -60752,Cc1ccc(-c2csc3ncnc(NS(=O)(=O)c4ccc(Cl)cc4)c23)cc1,0,0.708247,691 -60767,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c1,0,0.23484118,13410 -60786,CS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1,0,0.18566225,17018 -60803,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.17029713,18190 -60816,O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1,0,0.27286568,10915 -60825,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1,0,0.11931777,21627 -60841,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,0,0.4145917,4985 -60853,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)c(C)c1,0,0.49335054,3206 -60868,CCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C,0,0.63670594,1231 -60871,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1,0,0.15541014,19283 -60889,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,0,0.40810463,5145 -60897,COC(=O)NNC(=S)Nc1ccccc1,0,0.38479424,5883 -60906,S=C(NCc1ccco1)N/N=C/c1ccccc1Cl,0,0.5466981,2306 -60969,CN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1ccccc1,0,0.6571444,1065 -60981,CCC(CO)NCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1,0,0.19881102,16065 -61001,CCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.21742836,14641 -61030,O=C(N/N=C/c1cccc(Br)c1)c1ccc(Cn2cc(Br)cn2)o1,0,0.4713021,3626 -61069,CC(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1ccccc1,0,0.15039475,19651 -61107,Fc1ccccc1CCNCc1cccc2ccccc12,0,0.5375681,2440 -61132,Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1C,0,0.13729876,20516 -61141,COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1,0,0.29036146,9916 -61157,Cc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1,0,0.15241902,19517 -61166,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.25960332,11744 -61167,O=C(NCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.25960332,11745 -61189,CC1C=CCC2C(=O)N(c3ccc(Cl)cc3O)C(=O)C12,0,0.20593384,15522 -61201,CCc1c(C)sc(NC(=O)c2cccs2)c1C#N,0,0.37775278,6119 -61222,O=C(O)/C=C\c1cccc(-n2cnnn2)c1,0,0.23865823,13116 -61234,Cc1occc1C(=O)NNC(=O)c1ccccc1Br,0,0.33287698,7826 -61240,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1,0,0.45308012,4041 -61245,Cc1cccc(NC(=O)c2sc(Cl)nc2C)c1C,0,0.33958933,7551 -61253,CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.21431327,14873 -61261,Cc1ccc(C(=O)Nc2ccc(F)cc2)o1,0,0.29956427,9421 -61266,CCn1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.12953602,21037 -61278,CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1,0,0.42963395,4564 -61279,CCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1054012,22398 -61293,CCC(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.22865915,13840 -61336,COc1ccc(/C(C)=N\NS(=O)(=O)c2ccccc2)cc1OC,0,0.35307664,7006 -61347,COc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O,0,0.38460213,5892 -61350,Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.23519944,13389 -61355,CC(=O)NNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.14601049,19971 -61370,COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCOCC2)cc1,0,0.49391302,3192 -61373,CCN(CC)CCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.29390043,9734 -61393,Cc1c(C(N)=O)c(-c2ccccc2)nn1-c1ccccc1,0,0.38934672,5721 -61399,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(N)cc2)cc1,1,0.92603874,35 -61403,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc([N+](=O)[O-])c1,0,0.671838,946 -61407,CCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1,0,0.18002197,17441 -61413,CCCC(=O)NCCc1cc(OC)c(OC)cc1Br,0,0.19857223,16079 -61449,Cc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)c(C)c1[N+](=O)[O-],0,0.3576622,6831 -61455,CCc1ccc(/C=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1,1,0.8876403,74 -61457,Cc1c(Br)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,0,0.41840744,4880 -61494,CSC(=Nc1cccc(C)c1)NC#N,0,0.32401213,8204 -61500,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)c1,0,0.31115288,8826 -61517,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1,0,0.3786714,6088 -61528,Cc1nnc(Cl)c2nn(-c3ccccc3F)c(C)c12,0,0.39915368,5419 -61556,CCOc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1,0,0.31924587,8416 -61567,Cc1c(C)n(CCC#N)c2ccccc12,0,0.21710934,14655 -61571,CCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc(C)cc2)C1,0,0.21743822,14639 -61597,CCOc1c(Br)cc(C(N)=O)cc1OCc1ccccc1,0,0.26877052,11163 -61600,CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C,0,0.2065043,15480 -61607,Cc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12,0,0.6142678,1470 -61613,Cc1ccc2c(c1)C=CC(C#N)N2C(=O)c1ccccc1,1,0.45597655,3978 -61623,CCO/N=C(/C)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.42094114,4816 -61624,CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1,0,0.22806254,13880 -61632,CCOc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1,0,0.65677893,1069 -61646,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1C,0,0.45740807,3932 -61651,CSc1nc2ccccn2c(=O)c1C#N,0,0.21110311,15100 -61653,CCCCc1c(O)c2ccccc2n(CCCC)c1=O,0,0.36410475,6597 -61655,O=C(Nc1ccc(F)cc1)c1sc(Cl)nc1-c1ccccc1,0,0.588478,1741 -61678,CCn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.17889746,17527 -61704,COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1Cl,0,0.31974173,8388 -61705,CC(C)(C)CC(=O)Nc1nn[nH]n1,0,0.1876481,16871 -61707,COC(=O)CCCC(=O)Nc1ccc(Br)cc1,0,0.17699406,17676 -61715,CCCCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.2910674,9872 -61718,Cc1ccccc1CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,0,0.25462142,12066 -61730,CNC1=C(N(C(C)=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O,1,0.9016497,55 -61767,COC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2,0,0.31182835,8793 -61781,O=C(c1ccccc1[N+](=O)[O-])N1CCCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.43990064,4339 -61803,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1Br,0,0.43964797,4348 -61814,Cc1ccc(C)c(Cc2c(C)nc(C)[nH]c2=O)c1,0,0.48763913,3306 -61828,CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,1,0.6121779,1494 -61846,CCOC(=O)C(=CNc1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC,0,0.31941435,8413 -61855,O=C(NN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(O)cc1,0,0.44882706,4130 -61875,C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccco1,0,0.21486044,14822 -61896,COc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.23342234,13502 -61923,CCc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)cc1,0,0.3134631,8708 -61943,COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)cc1C,0,0.44278628,4271 -61947,COc1ccc(OC)c(NC(=O)C2CCCCC2)c1,0,0.19670075,16213 -61960,Cn1nccc1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1,0,0.30887386,8937 -61961,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1,0,0.52427983,2672 -61988,O=[N+]([O-])c1ccc(N=NN(CCO)CCO)cc1,1,0.25716215,11891 -62003,Cc1cccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)c1,0,0.16372731,18690 -62009,O=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O,0,0.61120474,1504 -62013,CCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S,0,0.24590966,12627 -62021,CC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.4071419,5168 -62081,O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1,1,0.3563051,6875 -62098,CCc1ccc(-c2csc(NC(=O)c3cccnc3)n2)cc1,0,0.44382533,4244 -62101,C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1,0,0.25047368,12314 -62113,CCCCn1c(-c2csc(C(C)C)c2)n[nH]c1=S,0,0.16436052,18656 -62119,COc1cccc(CNc2nc(SC)ncc2CO)c1,0,0.30703437,9023 -62179,Cc1scc(C(=O)NNC(=S)NC(C)c2ccccc2)c1C,0,0.39286193,5631 -62198,CCC(C)NC(=O)Nc1ccccc1F,0,0.06804379,23575 -62201,CCOc1ccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1,0,0.26133373,11638 -62212,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,0,0.16878349,18309 -62214,COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC,1,0.8397323,151 -62234,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1,0,0.26393893,11465 -62247,CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.3080487,8972 -62248,CCc1nnc(NC(=O)C(CC)c2ccccc2)s1,0,0.2650147,11385 -62252,Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1,0,0.35861123,6797 -62259,CC(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.18159719,17325 -62263,Cn1c(C(C)(O)C(O)c2ccccc2)nc2ccccc21,0,0.4503206,4092 -62267,Cc1ccc(C(=O)N/N=C2\CCSC2)cc1[N+](=O)[O-],0,0.36936593,6415 -62273,O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.3540013,6971 -62276,Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.11783253,21702 -62288,CC1CC2=C(C(=O)O1)C(c1ccccc1)Nc1ccccc1N2,0,0.63574266,1242 -62298,Cc1c(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cnn1C,0,0.6491135,1134 -62307,Cc1c(C(=O)OC(C)C)sc(N)c1C(=O)OC(C)C,0,0.24837473,12464 -62313,CCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.405116,5236 -62332,COCc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)ccc1OC,0,0.53771603,2437 -62386,COc1ccc(OCC(=O)NC(=S)Nc2ccccc2F)cc1,0,0.24166325,12903 -62392,Cc1scc(C(=O)N/N=C/c2ccc(Cl)s2)c1C,0,0.67356473,927 -62400,Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1,0,0.28897476,9993 -62426,CC(=O)N(c1ccccc1C)C1CCCC1,0,0.2465606,12581 -62443,Cc1ccc2c(c1)C(=O)N(CCCCO)C2=O,0,0.28119132,10426 -62454,COc1ccccc1CNC(=S)NCCc1ccccc1,0,0.43173182,4534 -62493,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.2401,13009 -62515,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.21208104,15019 -62542,O=[N+]([O-])c1cnc2ccccc2c1,0,0.18308282,17226 -62566,CCOC(=O)CSC1=N/C(=C\c2ccc(OC)c(OC)c2)C(=O)N1C,0,0.43772614,4395 -62579,CC(=O)Nc1c(Cl)cc([N+](=O)[O-])c2ccccc12,0,0.5574741,2146 -62610,CCOC(=O)/C=C/c1cnn(-c2ccccc2)c1,0,0.5358192,2473 -62625,C/C(=N/NC(=O)c1ccoc1C)c1ccc(N2CCOCC2)cc1,0,0.52509844,2656 -62661,CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.3498997,7125 -62670,Cc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1,0,0.5093794,2922 -62672,Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.38911828,5728 -62676,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,0,0.1919129,16574 -62679,Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1,1,0.71177244,671 -62701,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1,0,0.11795842,21698 -62725,O=C(NCc1ccccc1)c1ccccc1CO,0,0.22012334,14449 -62726,CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,0,0.37958592,6054 -62736,CCC(C(=O)Nc1cc(Cl)ccc1OC)c1ccccc1,0,0.33144584,7890 -62746,COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.78017503,328 -62753,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,0,0.4019164,5330 -62755,CC(=O)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O,0,0.40596503,5205 -62771,COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1,0,0.492442,3219 -62781,Cc1cc(NC(=O)c2c(Br)c(C)nn2C)no1,0,0.2561923,11958 -62787,COc1ccc(Cl)cc1N(CC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O,0,0.17948571,17485 -62789,Cc1ccc(Cn2cnc3ccccc32)cc1C,0,0.40647963,5193 -62792,O=C1CCCCC1S(=O)(=O)c1ccccc1,0,0.19701245,16191 -62793,CC(=O)N(c1ccccc1)C(C)c1nc(C#N)c(C#N)nc1C,0,0.5148997,2830 -62808,Cc1nc2c(=O)[nH]c(=S)n(C)c2nc1C,0,0.53365743,2511 -62818,Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1,0,0.2137049,14919 -62821,COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1OC,0,0.63609964,1238 -62834,COc1cccc(-n2cnc(=O)c3cccnc32)c1,0,0.39211574,5661 -62845,O=C(O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1,0,0.50347984,3024 -62889,CCOC(=O)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.19672808,16211 -62897,CCOC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C)on2)cc1,0,0.25493374,12050 -62900,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,1,0.37062758,6377 -62905,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.40132836,5357 -62906,NCCOc1cnn(-c2ccccc2Cl)c(=O)c1Cl,0,0.3705071,6383 -62914,CCCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(=O)OC)c1C,0,0.14868899,19790 -62939,O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.32025585,8366 -62943,CCOc1ccc(N=Nc2c(N)[nH][nH]c2=O)cc1,0,0.3408979,7493 -62953,Cc1nn(C)c(C)c1/C=C(\C#N)C(N)=O,0,0.29564852,9640 -62954,CC1=NN(C(=O)c2cc(C)nn2C)C(O)(C(F)(F)F)C1,1,0.5434003,2343 -62967,CCOc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.5250031,2658 -62969,COc1ccc(/C=N/NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1,0,0.61857307,1419 -62981,CCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.18909542,16768 -63001,Cn1c(=O)[nH]c(Nc2ccc(F)cc2)c([N+](=O)[O-])c1=O,0,0.48691055,3328 -63017,C/C(=N\NC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(C)o1,0,0.31842938,8458 -63102,CCn1c(-c2ccccc2Cl)nn(CC(=O)NCCc2ccccc2)c1=S,0,0.23314308,13525 -63108,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.31490126,8625 -63111,Cc1c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cnn1C,0,0.46323925,3797 -63146,CSc1nc2ccc(S(N)(=O)=O)cc2s1,0,0.42732063,4633 -63165,Cc1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1-c1ccccc1,0,0.6994285,750 -63180,CC1CC(Nc2ccccc2)=NC1(C)C,0,0.29989442,9399 -63197,O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,0,0.12056672,21564 -63220,C=CC12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC,0,0.3201396,8371 -63222,CC(C)(C)Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21,0,0.3386757,7590 -63223,COc1ccc(C(=O)Cc2nnc(C)s2)c(OC)c1,0,0.28723955,10088 -63254,CC(C)(C)c1nc[nH]c(=O)c1Br,0,0.2220625,14300 -63257,COc1ccccc1Oc1cc(-n2nc(C)cc2C)ncn1,0,0.35506922,6931 -63264,Cc1ccc(Nc2ncccc2C(N)=O)cc1,0,0.3796974,6049 -63265,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1,0,0.39550444,5526 -63274,CC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1,0,0.2686142,11177 -63275,CCc1ccccc1NC(=O)COc1cccc2ccc(C)nc12,0,0.5416809,2376 -63280,Cc1cc(C)c(-n2nnnc2SC(C)C)c(C)c1,0,0.3663715,6529 -63281,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccccc1,0,0.060612254,23684 -63289,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)o1,0,0.27167624,10992 -63300,CC(C)N1CCN(c2ccc(O)cc2)CC1,0,0.25316486,12149 -63309,Cc1ccc(NC(=O)COc2cccc3ccc(C)nc23)c(Br)c1,0,0.57076526,1943 -63323,CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)N(C)c3ccccc3C(=O)O)c3ccccc3n2)c1,0,0.36482587,6572 -63329,Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.58646697,1761 -63331,CC#CCC(CC#CC)c1nc2ccccc2c(=O)n1N,0,0.1728821,17990 -63333,CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)C#N)cc1,0,0.25876892,11795 -63343,Cn1c(CSCc2ccc(Cl)c(Cl)c2)n[nH]c1=S,0,0.21092795,15114 -63369,CC(/C=N\NC(=O)c1ccc(C)nc1)=C\c1ccccc1,0,0.6795384,884 -63392,Cc1n[nH]c(=S)n1-c1cccc(Cl)c1,0,0.16901074,18292 -63399,COc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21,0,0.40115625,5364 -63403,COc1ccc(NC(=S)N2CCCC(CO)C2)c(OC)c1,0,0.12112969,21533 -63404,COC(=O)Cc1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.13156356,20909 -63420,COc1ccc(CC(=O)N/N=C(\C)c2ccccn2)cc1,0,0.37571803,6184 -63429,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1F,0,0.076598495,23396 -63499,COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1OC,0,0.7293419,561 -63504,S=c1[nH]cc(Cc2ccccc2)s1,0,0.2563614,11948 -63522,Cc1cccc2c(CC(=O)O)noc12,0,0.21650726,14704 -63552,C/C(=N\NC(=O)COc1ccccc1)c1cccs1,0,0.42725903,4636 -63554,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1Cl,0,0.23122407,13655 -63563,CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.20615664,15499 -63569,COc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1,0,0.20996934,15217 -63577,O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1,0,0.101749755,22545 -63585,O=C(Nc1ccccc1)c1nc2ccccc2s1,0,0.398422,5445 -63596,CCC(=O)N/N=C(\C)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.18773311,16864 -63632,Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1,1,0.29647642,9600 -63635,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccc(OC)cc1,0,0.33243173,7844 -63636,CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,1,0.36939874,6414 -63640,COc1cccc(C(=O)N/N=C(/CCC(=O)O)c2ccccc2)c1,0,0.3338241,7786 -63654,CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1,0,0.44130462,4310 -63676,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1,0,0.14777973,19853 -63707,COC(=O)NC(=S)N1CCOCC1,0,0.301195,9323 -63734,S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.37569547,6187 -63756,Cc1cccc2c(=O)cc(C)n(Cc3ccccc3)c12,0,0.570414,1948 -63763,Cc1cc(Br)c2c(c1)C(O)(N1CCCCC1C)C(=O)N2,0,0.32817793,8014 -63817,O=C(Nc1ccc(Oc2cccnc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.5508689,2246 -63832,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.2595189,11750 -63853,C=CCn1c(SC)nnc1-c1cccc([N+](=O)[O-])c1,0,0.2564597,11940 -63858,Cn1nc([N+](=O)[O-])nc1Oc1ccc(C(C)(C)C)cc1,0,0.30409542,9171 -63869,N/C(=N\OC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.27955845,10516 -63870,CCC(C(=O)NCCCc1ccccc1)c1ccccc1,0,0.29426137,9711 -63871,COc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1OC,0,0.35379493,6976 -63893,CCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.40568647,5212 -63900,CC(=O)Nc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.11664977,21773 -63933,O=C(COc1ccccc1[N+](=O)[O-])NCc1cccnc1,0,0.19280145,16497 -63934,Cc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1,0,0.31095412,8837 -63944,COCCNc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12,0,0.37221366,6305 -63964,NC1=NC(=Nc2ccc(Cl)cc2)c2ccccc21,0,0.6893462,813 -63976,CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.33587554,7703 -63982,CCOc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1,0,0.4957996,3158 -64005,O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccco1,0,0.2637505,11473 -64006,Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.41339052,5022 -64007,COc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.31278756,8741 -64018,S=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,0,0.25744906,11867 -64022,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1,0,0.3625961,6650 -64035,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Br)c1,0,0.34613267,7275 -64038,CCOc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.40516323,5234 -64048,Cc1[nH]c2ccc(-c3n[nH]c(=S)n3-c3ccccc3)cc2c1C,0,0.47950312,3472 -64055,COCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.38025412,6035 -64063,Cc1nnnn1CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.1784772,17552 -64091,CCSc1ncnc2sc(C)c(C)c12,0,0.3313371,7895 -64100,S=C(NCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,0,0.33270317,7836 -64103,COc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1,0,0.36185688,6679 -64118,Cc1cc(-c2ccccc2)n2ncc(-c3ccccc3)c2n1,0,0.65892583,1042 -64125,O=Cc1cn(Cc2ccc(F)cc2Cl)c2ccccc12,0,0.6135196,1481 -64136,CCOC(=O)N1CCN(C(=O)C(CC)c2ccccc2)CC1,0,0.24964075,12384 -64141,Cc1ccc(C)c(NC(=S)N2CCN(CCO)CC2)c1,0,0.13064688,20967 -64147,CCOc1ccc(-c2ccc(C=O)o2)c([N+](=O)[O-])c1,0,0.5679331,1977 -64181,CCOC(=O)c1cnc2c(Cl)cccc2c1NCCN1CCOCC1,0,0.42553765,4675 -64195,Cc1ccc(C(=O)N2CC3(C)CN(C(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1,0,0.30608457,9070 -64200,Fc1ccccc1NC(=S)N1CCCCC1,0,0.15608692,19229 -64202,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,0,0.5496264,2266 -64223,C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O,0,0.6036769,1582 -64231,C=CCNC(=O)COc1cc(C)ccc1C,0,0.3012616,9320 -64242,CCOc1ccc(NC(=S)NC(C)c2cccs2)cc1,0,0.23164575,13629 -64244,COc1ccc(OC)c(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)c1,1,0.48495921,3364 -64247,CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1,0,0.39296418,5626 -64253,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N(C)C,0,0.238929,13092 -64254,CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C,0,0.1834807,17192 -64259,COC(=O)c1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.31418648,8669 -64265,O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.38509127,5878 -64283,Cc1cc(C)cc(NC(=S)NCc2cccs2)c1,0,0.3126553,8751 -64290,COc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.1932324,16457 -64299,COC(CNC(=S)Nc1ccc([N+](=O)[O-])cc1)OC,0,0.1729469,17984 -64306,CC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1,0,0.23594518,13329 -64307,CC(O)c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1,0,0.44631797,4178 -64315,CSc1nc2c(cc1C#N)CCCCC2,0,0.2535753,12125 -64316,CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1,0,0.36555398,6557 -64320,C=CCNC(=O)/C=C/c1c(F)cccc1Cl,0,0.17823929,17569 -64330,COc1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.27116224,11017 -64349,NC(=O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.15789197,19103 -64367,CN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.32589492,8123 -64382,CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)C(=O)NCCO,0,0.19794953,16121 -64394,Cc1cccc(NC(=S)NCc2ccco2)c1C,0,0.18264656,17252 -64410,N#C/C(=C\c1ccc(OCC(N)=O)cc1)c1ccccc1,0,0.35237458,7034 -64429,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2F)CC1,0,0.07417855,23445 -64466,CCOC(=O)c1c(/N=C/N(C)C)sc2c1CCC2,0,0.22492436,14091 -64486,COc1ccc(C(O)P(=O)(OCC(C)C)OCC(C)C)c(OC)c1,0,0.29917213,9445 -64497,COCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.32878065,7993 -64517,NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1,0,0.19397934,16406 -64522,CC(=O)Nc1ccc(C(=O)OCc2ccc(Br)cc2)cc1,0,0.19282502,16491 -64533,COc1ccc(NC(=O)C(OC)c2ccccc2)cc1Cl,0,0.2910793,9870 -64547,COc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.22393537,14170 -64555,COCc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.2852421,10203 -64574,Cc1cccc(/C(N)=N/OC(=O)c2ccc(Br)o2)c1,0,0.24690014,12556 -64595,O=C(NC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.21492036,14820 -64610,CCC(CC)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.15469262,19346 -64614,COc1cc(C)ccc1OCCOCCOc1ccc([N+](=O)[O-])cc1,0,0.25453445,12074 -64629,COC(=O)c1ccc(CSC2=NCCS2)cc1,0,0.17151912,18102 -64634,COc1cccc(NC(=S)NCc2cccnc2)c1,0,0.289917,9941 -64664,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.37585706,6175 -64665,Cc1c(NC(=O)c2ccc(Cl)s2)c(=O)n(-c2ccccc2)n1C,0,0.26570946,11344 -64680,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1,0,0.7076184,693 -64683,Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(F)cc3)CC2)o1,0,0.36532903,6562 -64700,Cc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C,0,0.5907986,1708 -64723,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1,0,0.19060355,16672 -64740,CC1(C)CC(NC(=O)Cc2ccccc2[N+](=O)[O-])CC(C)(C)N1,0,0.2984683,9491 -64815,Cc1ccccc1C(=O)NCCCCc1ccccc1,0,0.22085036,14388 -64832,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1,0,0.39373818,5599 -64836,CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)c1,0,0.24632984,12599 -64840,COCCCNS(=O)(=O)c1ccc(SC)cc1,0,0.23743744,13211 -64844,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.27960312,10513 -64855,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1F,0,0.68276507,859 -64861,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)cc1,0,0.33919477,7566 -64870,O=C(CSc1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.18413581,17144 -64895,O=c1cc(/C=C/c2c(F)cccc2Cl)[nH]c2ccccc12,0,0.7633408,391 -64899,CNC(=S)N/N=C/c1cccc(OCc2ccccc2F)c1,0,0.5465505,2310 -64907,C=CCc1cccc(/C=C/c2cc(=O)c3ccccc3[nH]2)c1O,0,0.75469136,433 -64940,COC(=O)c1ccc(OCC(=O)c2ccc(C)c(C)c2)cc1,0,0.27744415,10643 -64942,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1F,0,0.13017699,21001 -64948,CSc1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O,0,0.31531492,8604 -64952,CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,0,0.5020402,3048 -64985,CCCCCNS(=O)(=O)c1cc(C)ccc1OC,0,0.18583952,17004 -64990,O=C(COc1ccccc1Br)NC1CCCC1,0,0.14156874,20243 -65021,O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO,0,0.5290801,2583 -65029,Cc1ccc(CNC(=O)c2cnccn2)cc1,0,0.19128728,16623 -65033,COc1cc(OC)c(/C=N/n2c(C)nnc2C)c(OC)c1,0,0.38865244,5738 -65061,COC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,0,0.2666678,11286 -65065,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1,0,0.331481,7887 -65074,CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.22598988,14023 -65075,CCOc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.5922383,1690 -65086,COc1ccccc1C/C(N)=N/OC(=O)COc1cccc(C)c1,0,0.3132696,8718 -65092,CCn1c2ccccc2c2cc(NC(=O)CC(C)=O)ccc21,0,0.34939077,7141 -65097,C=CCOc1ccc2oc(=O)cc(C)c2c1,0,0.32078856,8337 -65103,CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2cccs2)cc1,0,0.30638516,9049 -65129,Cc1ccc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-],0,0.158408,19061 -65140,CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1cccc(F)c1,0,0.14000803,20335 -65147,CCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.23498844,13402 -65176,CC1=C(OC(=O)C(C)(C)C)C(C)(C)C(c2ccccc2)OC1=O,0,0.23672248,13278 -65179,CCOC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C,0,0.42401665,4718 -65190,COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.470154,3649 -65195,N/C(=N\OS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.24915051,12411 -65213,CCOc1cc(/C=N/O)ccc1OCC(=O)Nc1cccc(C)c1,0,0.4665667,3733 -65219,Cc1cc(C)n(CC(O)COc2ccccc2[N+](=O)[O-])n1,0,0.27029252,11067 -65229,CCOc1cc(/C=N/O)ccc1OCc1ccccc1F,0,0.55676657,2152 -65242,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.16952786,18243 -65243,CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccc(Br)cc2)C1,0,0.50312686,3025 -65246,CCOc1ccc(C(C)NC(=O)c2ccccc2F)cc1,0,0.27458128,10813 -65251,O/N=C/c1ccccc1OCc1ccccc1F,0,0.6346192,1248 -65257,Nc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1,0,0.3853097,5866 -65259,COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC,0,0.60883653,1526 -65268,COc1ccc(C(C)NC(=O)c2ccccc2Cl)cc1OC,0,0.39010286,5702 -65269,COc1ccc(C(C)NC(=O)c2ccc(Cl)cc2)cc1OC,0,0.37651974,6160 -65282,COc1ccc(/C=C/C(=O)NCCOc2ccc(C)cc2)cc1,0,0.5106521,2909 -65284,CCCCN(CC)C(=O)c1ccccc1Oc1ccccc1,0,0.23211238,13598 -65302,C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1,0,0.13882864,20421 -65305,C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.13351396,20767 -65385,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,0,0.08659958,23124 -65392,COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1,0,0.16586564,18538 -65400,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1,0,0.1549667,19322 -65410,COc1ncccc1-c1nnn(-c2ccccc2)n1,0,0.3511945,7087 -65412,C#CCNC(=O)/C=C/c1ccc(OC)cc1,0,0.37624878,6165 -65422,COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.22076811,14391 -65423,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccccc4)n3)cc2c1,0,0.51768285,2775 -65429,COc1ccc(CNC(=O)C(C)Cc2ccccc2)cc1O,0,0.27388573,10848 -65431,CC(Cc1ccccc1)C(=O)N1CCN(C)CC1,0,0.200697,15906 -65433,Clc1nc2ccccc2cc1-c1nnn(-c2ccccc2)n1,0,0.5670431,1998 -65454,COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.39683235,5497 -65466,O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)O)OCc1ccccc1,0,0.14950126,19725 -65480,CC(Cc1ccccc1)C(=O)NCCO,0,0.19589637,16272 -65489,COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.2407427,12966 -65498,C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.28195903,10384 -65552,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1,0,0.1549667,19323 -65557,Cc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1,0,0.2595899,11747 -65569,Cc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,0,0.4603519,3861 -65581,NC(=O)NCC1CC1,0,0.2411325,12937 -65587,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1,0,0.15823774,19073 -65596,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.15882505,19037 -65609,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1,0,0.18602066,16993 -65626,CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.24873817,12437 -65633,Cc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C,0,0.07431593,23441 -65644,Cc1nc2c(C(=O)Nc3ccc(N4CCCC(O)C4)cc3)snc2c(=O)[nH]1,0,0.5273021,2618 -65646,COC(=O)Cc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2,0,0.34743476,7211 -65652,CC(=O)Nc1cccc(-c2nn[nH]n2)c1,0,0.16039602,18924 -65662,Cc1cc(=O)n2[nH]c(-c3ccsc3-n3c(C)ccc3C)cc2n1,0,0.52516764,2655 -65665,Cc1cc(N2CC(C(=O)NCc3cccnc3)CC2=O)ccc1C(C)C,0,0.12572914,21283 -65670,Cc1snc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12,0,0.6007778,1612 -65682,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.566494,2014 -65703,CSc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1,0,0.56143206,2084 -65707,CCSc1nnc(COc2ccccc2)n1CC,0,0.15274632,19498 -65711,CCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.17063686,18168 -65737,O=C(O)CC(NCc1ccco1)C(=O)Nc1cccc(O)c1,0,0.10070269,22594 -65748,CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1,0,0.36175302,6687 -65760,Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)no1,0,0.25891578,11785 -65772,CC(C)(C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.19032991,16689 -65776,Cc1cc(NC(=O)c2cccs2)no1,0,0.22927913,13790 -65791,CCC(C)NC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.09010765,23009 -65806,CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.19952258,16014 -65821,O=c1cc(N2CCCCC2)[nH]c(=O)n1C1CCCCC1,0,0.19567515,16289 -65830,Cc1cccc(OCC(=O)Nc2ncn[nH]2)c1C,0,0.14132942,20259 -65846,O=c1c2cc(Cl)ccc2nc(-c2ccc(Cl)c(Cl)c2)n1O,0,0.73276377,546 -65885,CCCCCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.1787602,17540 -65932,Cc1ccc(-c2nc3cccnc3s2)cc1NS(C)(=O)=O,0,0.53707457,2449 -65940,Cc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)no1,0,0.120065585,21589 -65964,CCSc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.16131768,18852 -65970,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.102365725,22521 -65976,Nc1cc(N)nc(SCC(=O)NCc2ccco2)n1,0,0.26319587,11518 -65986,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1F,0,0.20246322,15792 -65993,COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(OC)c1,0,0.21251154,14991 -65998,N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.2293766,13778 -66019,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1,0,0.15212709,19531 -66037,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1,0,0.18908434,16769 -66048,Cc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1,1,0.21653649,14703 -66056,CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.075387806,23423 -66098,CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,0,0.27915984,10539 -66115,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(=O)c3c[nH]c4ccccc34)cc12,1,0.49004385,3260 -66121,CCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.26397628,11462 -66141,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.32511315,8153 -66144,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19933774,16025 -66150,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13998593,20339 -66157,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25569972,11999 -66170,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.2263167,13993 -66177,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20093313,15885 -66179,O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3263947,8102 -66190,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.10903013,22222 -66202,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.12910849,21071 -66209,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.12522282,21317 -66230,O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1,0,0.41327956,5024 -66242,NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.3143465,8660 -66247,COc1cc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1O,0,0.48999876,3262 -66248,O=C(N/N=C1\CCS(=O)(=O)c2ccc(F)cc21)c1ccc(O)cc1,0,0.5523575,2223 -66272,CCc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1,1,0.7811883,323 -66277,N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.43933827,4354 -66282,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16187806,18824 -66334,NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1,0,0.38687223,5812 -66347,Cc1ccc(-c2csc(/C=C3\SC(C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1,0,0.333752,7792 -66369,COc1ccc(CC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.27917263,10537 -66371,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccccc1,0,0.25550094,12015 -66383,Cc1cc(Br)ccc1SCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.5582736,2132 -66392,COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)cc2Cl)ccc1O,0,0.6129812,1485 -66393,CC(C)CCN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO,0,0.21281804,14976 -66427,Cc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.25725114,11879 -66431,Cc1ccc(NC(=O)c2cnccn2)cc1,0,0.27885413,10553 -66434,Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,0,0.3844361,5897 -66444,CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.32693443,8077 -66459,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(F)c1,0,0.73659194,528 -66498,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2cc(Cl)cc(Cl)c2)cc1,0,0.3931267,5618 -66518,Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)n1,0,0.3666885,6517 -66524,Cc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.23675767,13274 -66533,COc1ccc(-n2cc(CNCc3cccnc3)c(-c3cccc(F)c3)n2)cc1,0,0.4860595,3345 -66537,CC(C)CN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO,0,0.22611281,14013 -66545,Cc1ccc(C)c(NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.28103745,10433 -66562,C=CCc1cccc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc12,0,0.41271195,5037 -66578,O=C(NCc1ccc(Cl)s1)c1cc(COc2c(F)cccc2F)on1,0,0.261718,11613 -66589,CCC(C)CN1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.2901545,9925 -66686,S=C(NCc1ccccc1)Nc1ccc(Cl)cc1,0,0.4675783,3707 -66708,Cc1cccc(C)c1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O,0,0.16897707,18297 -66724,Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.29426283,9710 -66734,C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1cccc([N+](=O)[O-])c1,0,0.50756454,2949 -66741,O=C(NCCO)C1COc2ccccc2O1,0,0.16451402,18641 -66743,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.25835302,11825 -66750,COc1ccccc1CNC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.11075806,22121 -66755,O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1,0,0.1232784,21416 -66758,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2F)cc1,0,0.19000508,16711 -66778,Cc1cc(C)n(C2CC(=O)N(c3cccc(Cl)c3)C2=O)n1,0,0.1830232,17231 -66787,O=C(Nc1ccc(Br)cc1Cl)N1CCOCC1,0,0.19090617,16648 -66789,CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.12903875,21079 -66795,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1ccco1,0,0.15494576,19327 -66796,COCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.14794345,19841 -66799,CCN(CC)C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.07984719,23310 -66861,CCOC(=O)c1cnc2[nH]c3ccccc3n2c1=O,0,0.29479724,9679 -66864,CCOc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O,0,0.20732175,15428 -66880,CC(NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1)c1ccccc1,0,0.39513913,5546 -66881,COCCNC(=O)C(=O)N/N=C/c1cccs1,0,0.35227135,7036 -66887,Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.44556588,4195 -66891,O=C(Nc1cccc(Cl)c1)NC1CC2CCC(C1)N2Cc1cccs1,0,0.23283954,13551 -66904,O=C(NCc1ccccc1)c1ccc(Cl)cc1,0,0.23113321,13662 -66911,COc1ccccc1-c1nc(N)n[nH]1,0,0.33621314,7690 -66925,Cc1cccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.117384836,21733 -66928,CC(=O)N1N=C(c2cccc(Br)c2)OC12CCCC2,0,0.2373236,13223 -66966,CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1,1,0.19364464,16430 -66995,CC(=O)Nc1c(N)c2ccccc2oc1=O,0,0.24289846,12820 -67000,O=C(O)c1c2c(nc3ccc(Cl)cc13)CCC2,0,0.39317554,5616 -67003,O=C(NCC1CCCO1)C(=O)N/N=C/c1ccccc1C(=O)O,0,0.097835645,22721 -67006,Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O,0,0.101621106,22553 -67011,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccccc1,0,0.4366365,4426 -67023,N#Cc1ccsc1NC(=O)CSc1nnnn1-c1ccc(O)cc1,0,0.38717094,5802 -67027,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1,1,0.7879646,298 -67033,COc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1,1,0.50757366,2948 -67051,NS(=O)(=O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,0,0.5650925,2035 -67065,CCOc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.13376357,20750 -67068,CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)cc(C)c1)C2,0,0.36005935,6740 -67069,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.42291203,4762 -67075,N/C(=N\OC(=O)c1ccccc1)c1ccccn1,0,0.30683404,9032 -67093,N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)O,0,0.4629307,3806 -67103,O=C(NCc1cccs1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.60806835,1532 -67131,Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1,0,0.4504367,4087 -67133,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccccc1C,0,0.3675869,6476 -67134,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.1814047,17351 -67183,C=CCN=C1CC(C)(C)CC(=O)/C1=C(\O)CCCN1C(=O)c2ccccc2C1=O,0,0.091434255,22967 -67193,O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1,0,0.68448496,850 -67201,COc1ccc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)cc1,0,0.17607982,17738 -67237,Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C)[nH]c(=O)c12,0,0.20251845,15788 -67264,CSC1=N/C(=C\c2ccccc2C)C(=O)S1,0,0.47147056,3624 -67267,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.21790783,14603 -67272,CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.116391845,21800 -67305,CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.32317328,8242 -67315,CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O,0,0.6543521,1092 -67326,Cc1nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1,0,0.90106034,56 -67334,CCNC(=S)N/N=C/c1cccc(/C=N/NC(=S)NCC)c1,0,0.60452926,1575 -67359,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.37741926,6131 -67368,NC(=O)NNC(=S)Nc1cccc2ccccc12,0,0.45840922,3909 -67372,CC1CC(=O)N(c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)C1=O,0,0.13589987,20604 -67386,O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)Nc1ccccc1C(F)(F)F,0,0.2474598,12512 -67444,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(CO)o2)CC1,0,0.3640737,6598 -67468,Cc1cccc(NC(=O)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.39825934,5453 -67500,CCCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1,0,0.22552262,14048 -67505,CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc3ccc(OC)cc3s2)n1,0,0.62646365,1329 -67510,O=c1c(-c2nn[nH]n2)coc2ccc(Cl)cc12,0,0.2988376,9468 -67529,Cc1c(C#N)c(O)n(CCO)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.38260162,5946 -67562,CC(C(=O)NCc1ccco1)n1cc([N+](=O)[O-])cn1,0,0.16379178,18686 -67601,CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2nccn2C)cc1,0,0.5450586,2327 -67621,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.19215812,16557 -67622,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1,0,0.25849718,11817 -67641,CCOC(=O)c1[nH]ncc1CN1CCN(Cc2ccc(C)cc2)C(CCO)C1,0,0.23284566,13549 -67642,COc1ccc(OC)c(Nc2nc(=O)c3cccnc3s2)c1,0,0.7676813,376 -67644,CCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2117448,15045 -67653,CCCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.25170198,12257 -67664,COCCC(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,0,0.21423544,14882 -67680,CCCN(CCC)c1nc(C#N)nc(N(CCC)CCC)n1,0,0.26316246,11520 -67701,COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1,0,0.4580256,3918 -67705,COc1ccc(NC(=O)Cc2nnc(N)s2)cc1,0,0.2208824,14385 -67710,COc1ccccc1NC(=O)c1csc2c1CCC(C)C2,0,0.38592467,5847 -67770,Cc1cc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)n[nH]1,0,0.27323154,10886 -67773,Cc1cc(C(F)(F)F)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1,0,0.37169474,6327 -67794,COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1,0,0.39743176,5481 -67798,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.31823137,8466 -67804,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Br)cc1,0,0.22280234,14246 -67812,CCOC(=O)Cn1c2ccc(C)cc2c2nc(C)sc21,0,0.5159529,2804 -67818,CCOC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O,0,0.4735602,3569 -67829,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.08387936,23196 -67835,CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OC,0,0.4319346,4530 -67866,CCC1CCC(C(=O)NC(C(=O)NCCCN2CCCCC2C)C(C)C)CC1,0,0.1812991,17360 -67871,O=C(CCn1cnnn1)Nc1cccc(F)c1,0,0.20267998,15769 -67885,CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1,0,0.18852405,16810 -67891,COc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.30328622,9215 -67894,COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1,0,0.2823623,10360 -67899,COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.14431684,20062 -67906,S=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1ccccn1,0,0.29262537,9795 -67908,CCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1,0,0.19967282,16004 -67921,Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.417599,4902 -67937,COc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1,0,0.4634081,3793 -67954,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)c(OC)c1,0,0.36211687,6667 -67984,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC(O)CC1,0,0.16473718,18622 -68007,O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.5148124,2832 -68013,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.31668183,8544 -68045,CNC(=O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18554807,17029 -68052,CCC(O)C1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.12101833,21541 -68056,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(Cl)cc2)cc1,0,0.6230193,1362 -68066,Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1,0,0.52933204,2579 -68067,COc1ccc(-c2cc3ncc(C(C)=O)c(C)n3n2)cc1,0,0.45506024,3998 -68071,CC1CC(C)CN(c2ncnc3c2cnn3C)C1,0,0.2714619,11002 -68096,CCOC(=O)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2,0,0.106246464,22360 -68121,CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.14041345,20317 -68123,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.22927703,13791 -68140,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3sccc3C)CC2)cc1,0,0.30632448,9057 -68188,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C,0,0.42831904,4602 -68199,COc1cc2c(C(=O)OCCN(C)C)c(CSc3ccccc3)n(C)c2cc1Br,0,0.45509106,3996 -68208,CCCC(CCC)C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.22998253,13739 -68240,OCCSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.38679975,5814 -68250,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21,0,0.7373572,521 -68252,COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC,0,0.46614772,3738 -68283,Fc1cccc(Cc2noc(CN3CCSCC3)n2)c1,0,0.08846472,23055 -68286,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O,0,0.24645928,12587 -68287,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCc2ccccc2C1,0,0.20285901,15761 -68303,O=C(O)c1ccccc1SCc1cn2cc(Cl)ccc2n1,0,0.14910917,19760 -68320,Cc1cc(NC(=O)CCSc2ccc(Cl)cc2)no1,0,0.25096112,12285 -68328,CCCCCC(=O)Nc1cccc2ccccc12,0,0.31952277,8409 -68329,CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.15589298,19238 -68361,COc1ccccc1NC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.20253572,15783 -68389,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccccc1,0,0.2940086,9721 -68402,Cc1cc(Cl)ccc1OC(C)C(=O)NCCCn1ccnc1,0,0.16700955,18455 -68460,COc1cccc(C(=O)Nc2cccnc2)c1OC,0,0.2506127,12306 -68466,Cn1c(CNc2cccc(Cl)c2)nnc1SCC#N,0,0.2373017,13228 -68498,N/C(=N/S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.38709354,5807 -68506,CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.25209013,12231 -68512,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CO)(CC3CCCCO3)CC2)cc1,0,0.23477796,13417 -68518,NC(=O)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.42820475,4608 -68525,CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.16050117,18916 -68528,CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)N(C)C)C1,0,0.15065232,19633 -68547,COc1ccccc1NC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.45690402,3949 -68560,CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br,1,0.36845112,6452 -68587,NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.19474082,16345 -68591,CC(=O)Nc1ccccc1C(=O)OCc1cccc(F)c1,0,0.17626016,17726 -68593,COc1cccc(OC(=O)N2CCOCC2)c1,0,0.18407498,17147 -68633,O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.5544145,2190 -68639,COc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1,0,0.06289796,23648 -68657,S=C(NCCc1ccncc1)Nc1ccccc1,0,0.42009565,4839 -68666,CCOc1cccc(CN2CCCC(CCC(=O)NCc3ccccc3F)C2)c1O,1,0.2866132,10130 -68681,Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1,0,0.4948953,3177 -68696,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,0,0.43704557,4418 -68729,CC(C)Cc1nnc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.11812976,21693 -68742,O=C(Cc1ccccc1)Nn1c(-c2ccccc2F)nc2ccccc2c1=O,0,0.34726945,7222 -68762,CCC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,0,0.2720721,10972 -68771,COc1ccc(Cc2nnc(Nc3ccccc3OC)[nH]c2=O)cc1,0,0.4167925,4927 -68779,Cc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.24206579,12878 -68784,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1,0,0.15797943,19095 -68790,CCCCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.21019585,15191 -68792,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)c(OC)c1,0,0.1677345,18383 -68815,CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O,0,0.44478163,4218 -68836,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2,1,0.76620024,380 -68855,COc1ccc(CNC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1,0,0.35785273,6823 -68864,COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.26589796,11332 -68881,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1C,0,0.2754315,10761 -68882,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.3111241,8829 -68894,CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(OC(C)C)cc1,0,0.09680085,22768 -68932,COc1ccc(O)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.22493266,14090 -68990,Cc1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.22327049,14212 -68995,Cc1cc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)no1,0,0.4002009,5386 -69029,CCn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.22528253,14065 -69033,COc1ccccc1NC(=S)N(Cc1ccccn1)Cc1ccccc1Cl,0,0.51503783,2828 -69037,Cc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1,0,0.2886653,10010 -69040,O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Cl)c1,0,0.49980554,3087 -69044,Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1-c1ccccc1,0,0.27517858,10773 -69045,Cc1cc(S(N)(=O)=O)ccc1N=Cc1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.39810768,5457 -69046,Cc1ccc(C#N)c(SCC(=O)Nc2nccs2)n1,1,0.39008313,5703 -69062,CC(C)N=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.11319136,21987 -69076,CCCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.34368807,7370 -69096,CCC(C)NC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.09196421,22945 -69102,NS(=O)(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3548602,6938 -69108,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc21,0,0.74387735,488 -69117,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1,0,0.4701736,3647 -69126,Cc1ccc(O)c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1,0,0.5335171,2515 -69146,N#CCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1,0,0.42218235,4779 -69147,C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.13710842,20530 -69187,CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.30307925,9223 -69189,Cc1ccn2c(C=O)c(-c3ccc(F)cc3)c(C=O)c2c1,0,0.7681848,373 -69195,O=C(O)Cn1c2ccccc2c2ccccc21,0,0.3515377,7075 -69212,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1,0,0.14158215,20242 -69216,CC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S,0,0.4286432,4592 -69228,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,0,0.51545906,2821 -69236,CCN(CC)c1nc(C)nc2c1sc(=S)n2C,0,0.33703575,7656 -69240,Cc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1Cl,0,0.28162798,10402 -69252,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3sccc32)cc1OC,0,0.26875764,11166 -69259,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)cc1,0,0.48940963,3278 -69270,N#Cc1ccc2c(c1)nc1ccccn12,0,0.40748814,5159 -69281,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccccc2F)cc1,0,0.09657962,22782 -69288,CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1,0,0.66594464,990 -69299,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1,0,0.17421345,17884 -69313,O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.40531412,5228 -69331,CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1,0,0.16997536,18209 -69341,CCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1,0,0.11700157,21753 -69359,CN(C)C(=S)NC1CCS(=O)(=O)C1,0,0.3646356,6580 -69370,Fc1cccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)c1,0,0.09395526,22887 -69386,CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1,0,0.13152161,20913 -69422,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccccc1F,0,0.29688063,9577 -69446,COC(=O)c1cccc(NC(=S)N2CCCCC2)c1,0,0.1662953,18505 -69460,N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1,0,0.59345,1678 -69474,CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.37609723,6168 -69485,O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1,0,0.83899623,155 -69502,O=C(N/N=C\c1cccc(F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1,0,0.47413093,3559 -69532,CCCOCC(O)CC(CC)C(=O)NNC(=S)Nc1ccccc1,0,0.32563668,8135 -69556,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.3069939,9025 -69569,O=C(O)c1ccccc1SCc1nc2ccccn2c1Br,0,0.13429046,20711 -69582,O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.5273179,2617 -69603,CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2c1=O,0,0.22228685,14280 -69604,O=C1CC(C(=O)Nc2cccc(F)c2)n2ncnc2N1,0,0.25581124,11988 -69614,COCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1,0,0.42301807,4757 -69622,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.20564476,15552 -69629,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,0,0.28565854,10180 -69675,Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n2ncnc2n1,0,0.31711766,8520 -69685,CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1cccc(F)c1,0,0.17101939,18143 -69691,Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.22220047,14284 -69692,COC(=O)c1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1,0,0.18600301,16995 -69699,NCc1oc(-c2ccccc2)cc1C(=O)O,0,0.11603197,21830 -69700,O=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1,0,0.1965178,16230 -69701,COc1cc(/C=N/NC(=O)CC#N)cc(Br)c1O,0,0.5721407,1920 -69702,N#Cc1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12,0,0.9090165,46 -69713,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,0,0.3874461,5790 -69722,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccncc1,0,0.3287419,7996 -69758,Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(Cl)cc1,0,0.4650194,3768 -69764,CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2csc(C(C)=O)c2)CC1,0,0.36204803,6670 -69787,Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.21088246,15118 -69790,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCCC(=O)O)cc1,0,0.13259852,20839 -69808,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.33355567,7798 -69828,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.4291432,4578 -69832,CCCS(=O)(=O)N1CCN=C1SCc1cccc(C)c1,0,0.16305651,18739 -69836,NC(=O)CSc1nccn1Cc1ccccc1,0,0.14241765,20185 -69838,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13303523,20802 -69868,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccc(F)cc2Cl)C1,0,0.304425,9155 -69877,N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1,0,0.33008564,7940 -69898,CN1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1c1ccccc1,0,0.1753229,17786 -69914,Cc1c(CN2CCC(CO)(CC3CCCCO3)CC2)cnn1C,0,0.16086628,18890 -69919,Cc1ccc(CC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O)cc1,0,0.19543074,16306 -69959,NC(=O)Cn1cnc2nc3n(c2c1=O)CCC3,0,0.082168475,23243 -69963,Cn1cc(C(=O)N/N=C/c2cccc(O)c2)ccc1=O,0,0.4294218,4569 -69968,Cc1c(-c2cc(C(=O)O)no2)cnn1C,0,0.12735982,21185 -69973,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1,0,0.15422048,19385 -69974,CCOC(=O)c1nc(NCc2ccccc2)c2ccccc2n1,0,0.37917945,6072 -69977,Cc1ccc(Cc2ccc(C(=O)NNC(N)=S)o2)cc1,0,0.372362,6299 -69990,Cc1cccc(-n2cc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(-c3cccc(F)c3)n2)c1,0,0.5222771,2705 -70011,Nc1nc2n(n1)C(=O)CC(c1ccccc1)N2,0,0.1611922,18860 -70017,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Br)s1,0,0.3875942,5785 -70042,CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(OC)cc1,1,0.65919495,1039 -70046,CCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OCC,0,0.2161822,14734 -70098,CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)C(C)(C)C)c2=O)cc1,0,0.34511083,7319 -70113,Cc1cccc(C)c1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.35431322,6963 -70118,COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1OC,0,0.47357735,3568 -70125,Cc1sc(N)nc1C12CC3CC(CC(C3)C1)C2,0,0.3276971,8032 -70133,Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.27853078,10571 -70136,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O,0,0.44619554,4181 -70144,CC1CC2=C(NC(=S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1,0,0.59559435,1657 -70147,CCC1CCC(C(=O)NC(CCSC)C(=O)NCCN(CC(C)C)CC(C)C)CC1,0,0.13022624,20998 -70159,CC(C)NC(=O)C1COc2ccccc2O1,0,0.18221304,17278 -70189,Cc1cc(C)cc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1,0,0.27360556,10862 -70194,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1O,0,0.31053758,8855 -70207,CCCCCCNC(=O)Cc1ccc(Br)cc1,0,0.26418146,11448 -70262,COC(=O)C1=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S1,0,0.4773174,3512 -70297,COc1cccc(O)c1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.40887958,5122 -70304,COc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1O,0,0.32476354,8168 -70311,CCOc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.20267126,15771 -70313,COc1cc(NC(=O)c2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.31623548,8568 -70320,Cc1cccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1,0,0.14352046,20098 -70331,COc1ccc(Br)cc1S(=O)(=O)Nc1ncccc1C,0,0.23091309,13675 -70332,COc1ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2958329,9634 -70347,O=C(O)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.22880939,13829 -70430,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1,0,0.18350603,17188 -70445,Cc1ccc2c(c1)C(O)(CC(=O)c1cccc(-n3cccc3)c1)C(=O)N2,0,0.46524298,3760 -70466,CCN(CC)C(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.12840998,21111 -70510,CCc1ccc(/C(C)=N/NC(=O)c2ccccn2)cc1,0,0.47001016,3660 -70545,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.16394566,18679 -70564,COc1cccc(CC2(CO)CCCN(Cc3ccc(CO)o3)C2)c1,0,0.29957128,9420 -70569,CN(Cc1cnccn1)Cc1nc(Cc2cccc(F)c2)no1,0,0.16638438,18496 -70593,CSc1nc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)cs1,0,0.24985845,12364 -70650,CCOC(=O)c1ccc(NC(=O)NCc2ccccc2OC)cc1,0,0.22899522,13813 -70673,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.16295075,18744 -70690,COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.4076979,5153 -70719,COc1ccc(CC(=O)Nc2cc(C)ccc2O)cc1OC,0,0.46372885,3789 -70727,O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCn1cccn1,0,0.056942116,23718 -70729,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)Cc1nccn1C,0,0.18485722,17086 -70735,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.33615533,7695 -70745,CN(Cc1nc2ccccc2[nH]1)Cc1nc(CC2CC2)no1,0,0.19952518,16013 -70746,COCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.24002212,13018 -70758,CCC(=O)c1c(NC(C)C)cc(C)oc1=O,0,0.26913378,11137 -70762,Cc1cccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.26091006,11652 -70776,CCOC(=O)NNC(=O)C1CCC(C)CC1,0,0.14227575,20192 -70779,COc1cccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)c1,0,0.59357977,1676 -70796,COc1cc(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)cc1OC,0,0.17303935,17974 -70812,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n1O,0,0.30334175,9212 -70819,N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1cccnc1,0,0.3095244,8910 -70826,COCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C,0,0.37380248,6245 -70830,COc1cc(OC)cc(-c2nc(-c3cccs3)no2)c1,0,0.42757756,4624 -70840,Cc1[nH]nc(SCC(=O)NCC(C)C)c1[N+](=O)[O-],0,0.36893448,6432 -70847,Fc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Cl)cn3)n2)cc1,0,0.61667466,1444 -70849,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1,1,0.85587317,124 -70853,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.25258747,12188 -70856,CCOC(Cn1ccc(=O)[nH]c1=O)OCC,0,0.25628826,11953 -70857,CCCOc1nc(C)cc(COC)c1C(N)=O,0,0.26061156,11671 -70862,Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.1917126,16590 -70864,Cc1cc(Cl)ccc1C(=O)C1CCCN(C2CCSCC2)C1,0,0.34141836,7466 -70874,Cc1occc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.11782428,21704 -70879,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.2935856,9750 -70884,COC(=O)c1nn(-c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.53597146,2470 -70899,CC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.24681878,12563 -70920,COc1ccc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)cc1OC,0,0.34353507,7373 -70945,O=[N+]([O-])c1cccc(Cl)c1CSc1ccccn1,0,0.3062926,9059 -70946,N/C(=N\OC(=O)CCc1ccccc1)c1ccccc1Cl,0,0.23721461,13234 -70970,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)NC1CCCCC1,0,0.22935072,13782 -70974,CCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2C)CC1,0,0.1148896,21894 -71008,Cc1ccc(S(=O)(=O)c2nnn(-c3cccc(F)c3)c2N)cc1,0,0.37362152,6252 -71012,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O,0,0.43906486,4361 -71030,CCc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1ccco1,0,0.2419322,12883 -71087,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Cl)cc1,0,0.27218547,10965 -71090,O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.28280225,10335 -71093,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc3c(c2)OCO3)c1,0,0.29919094,9441 -71095,CC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.37402463,6236 -71103,CCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.0702892,23526 -71106,Cc1ccsc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.23983826,13026 -71114,C#CC(CC)(CC)NC(=O)c1ccc(Br)s1,0,0.21086456,15120 -71123,CC(=O)N1C(=O)N(C(C)=O)C2C1N(C)C(=O)N2C(C)=O,0,0.1567518,19181 -71129,CCS(=O)(=O)N1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC1,0,0.21712215,14654 -71132,CCNc1nc(NCC)nc(OCCNS(=O)(=O)c2ccccc2)n1,0,0.19339468,16448 -71144,CCCCCNCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.23893233,13090 -71149,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C,0,0.19772063,16137 -71209,CCC(C)(C)NC(=O)Cc1ccc(F)cc1,0,0.25693676,11909 -71236,O=C(O)Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.260089,11708 -71237,CCOc1cc(-c2nc3ccccc3s2)ccc1O,1,0.6196764,1403 -71238,CCOC(=O)Cc1c(Cl)c2ccccc2[nH]c1=O,0,0.29361823,9744 -71245,Cc1ccc(CNC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.30027747,9372 -71273,C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1,0,0.65770835,1055 -71276,COc1ccc(-c2nnc(SCC(=O)Nc3nncs3)o2)cc1,0,0.2677015,11236 -71280,Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.26442835,11424 -71296,COc1ccc(C2(CNC(=O)c3ccccc3[N+](=O)[O-])CCOCC2)cc1,0,0.31502277,8617 -71314,CN=C(Nc1ccccc1)SC1CC(=O)N(c2cccc(OC)c2)C1=O,0,0.22081774,14390 -71316,COc1ccc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.61538875,1458 -71318,Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.24263789,12842 -71326,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.18326432,17210 -71330,CCOc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,0,0.28184405,10392 -71350,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1C,0,0.39656955,5504 -71359,O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)s1,0,0.21062906,15151 -71362,Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1,0,0.8002866,253 -71363,O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1,0,0.7178086,629 -71365,NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1,0,0.17756498,17624 -71380,COc1cc(NC(=S)NCCCO)c(OC)cc1Cl,0,0.32685855,8079 -71395,CNC(=O)c1cc2c(ccc3ccccc32)o1,0,0.49555522,3166 -71449,COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c(OC)c1,0,0.2673343,11253 -71452,CCOC(=O)N1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1,0,0.07657046,23397 -71464,CC(=O)CCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.14249018,20181 -71468,CC(=O)N1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1,0,0.48052746,3452 -71487,OCC1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1,0,0.27507874,10783 -71562,O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.19059709,16673 -71577,CSc1ccccc1NC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.27950403,10519 -71586,CC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.21928322,14511 -71591,Cc1cc(-c2nnc(CCC(=O)NCc3ccc(F)c(F)c3)o2)no1,0,0.11072294,22123 -71615,CC(C)CCN1CCN(Cc2cccs2)CC1CCO,0,0.17910753,17509 -71620,COC(=O)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.14654444,19935 -71645,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(Cl)c1,0,0.42408875,4716 -71657,CCC(C)(C)C(=O)Nc1cccc(Cl)c1C,0,0.29578346,9637 -71670,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2Cl)c1O,0,0.6431448,1182 -71671,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1,0,0.27679342,10683 -71679,CCn1ccnc1CN1CCCC(C(=O)c2cc(F)ccc2OC)C1,0,0.19293407,16481 -71695,Cc1cccc(C(=O)NC2C(=O)NNC2c2ccc(Cl)cc2)c1,0,0.43738756,4409 -71725,Cc1cccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3cccc(F)c3)n2)c1,0,0.5366921,2453 -71753,COCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C(C)C,0,0.1525797,19506 -71763,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(O)C2)c(C)s1,0,0.64758676,1146 -71783,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.26542285,11362 -71786,CCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1,0,0.36143392,6696 -71802,CCCCc1cc(=O)oc2cc(O)cc(O)c12,0,0.3834019,5923 -71806,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2)CC1,0,0.19424748,16384 -71814,CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1,0,0.13966024,20354 -71834,O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=O)Nc1ccccc1,0,0.1987177,16071 -71838,Cn1cc2ccc(N)cc2n1,0,0.2921532,9821 -71907,COC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1,0,0.22299035,14228 -71929,COc1ccc(C(=O)NCc2ccc(C(=O)NCC(OC)OC)cc2)cc1OC,0,0.1541351,19387 -71943,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C,0,0.116416864,21796 -71957,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C,0,0.1462342,19954 -71980,Cc1oc2ccc(Br)cc2c(=O)c1-c1nn[nH]n1,0,0.409626,5104 -71981,COc1cc(OC)c(C(=O)NCCCN2CCOCC2)cc1OC,0,0.2425562,12846 -71985,O=C(NCCSc1ccccn1)c1ccc(Cl)cc1Cl,0,0.26669952,11280 -72010,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1,0,0.5670547,1996 -72036,COc1ccc(OC)c(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.3191476,8422 -72039,Cc1c(Cl)cccc1NC(=O)Cn1c(-c2ccc(F)cc2)noc1=O,0,0.40848044,5133 -72081,CC1=C(C(=O)Nc2ccccn2)C(c2cn(C)nc2C)C2=C(CCCC2=O)N1,0,0.5742636,1897 -72106,O=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1,0,0.23052517,13704 -72113,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1,0,0.3500555,7117 -72122,CC12CC(O)C3c4ccc(O)cc4CCC3C1CCC2=O,0,0.30945995,8913 -72143,COc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1,0,0.27986777,10500 -72145,CCCC(=O)N1CCC(O)(c2cccc(F)c2)CC1,0,0.24245104,12860 -72163,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1,0,0.8147143,217 -72165,Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)o2)c1,0,0.28561264,10183 -72178,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)c1C,0,0.2835454,10298 -72180,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1,0,0.21046555,15166 -72181,CC(C)C(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.32665524,8092 -72192,CCc1cc(C(=O)O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.36693877,6506 -72200,CC1CCCCN1c1ccc(N)cc1C(N)=O,0,0.32497922,8158 -72207,CC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C,0,0.24456646,12708 -72211,CCOc1ccc(NC(=O)CSc2ccccc2N)cc1,0,0.26941106,11119 -72241,CCCNC(=S)N1CC2(C)CN(C(=O)C(=O)OCC)CC(C)(C1)C2=O,0,0.20595334,15517 -72250,COc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F,0,0.21033502,15178 -72265,CS(=O)(=O)N1CCc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21,0,0.33832186,7603 -72266,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1,0,0.23270068,13564 -72297,O=C(CN1CCC(C(=O)c2cccc(Cl)c2)CC1)Nc1ccc(C(=O)O)cc1,0,0.13417846,20719 -72303,O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.21381652,14908 -72308,COc1ccc(-c2cc(C(=O)O)no2)cc1,0,0.09514034,22830 -72319,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.6391303,1216 -72320,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1,0,0.16114035,18864 -72339,O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1,0,0.28558806,10185 -72359,CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)cn1,0,0.20956074,15248 -72368,COc1ccc(N=C2S/C(=C\c3ccc(OC(C)C(=O)O)c(OC)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.7133311,662 -72374,Nc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1,0,0.53972155,2404 -72396,O=C(O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12,0,0.30560806,9091 -72422,CCCOc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1,0,0.4915643,3232 -72451,Nc1nc(NC(=O)/C=C\C(=O)O)nn1-c1ccccc1,0,0.16282044,18754 -72473,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1C,0,0.51318526,2859 -72477,CCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1,0,0.29073104,9893 -72484,OCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.2700198,11086 -72493,Cc1cc(C#N)c(SCC(N)=O)nc1-c1ccc(F)cc1,0,0.36629236,6534 -72502,O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1cccnc1,0,0.403931,5266 -72511,C=CCN1C(=O)C(Cc2cccc(Cl)c2)SC1=Nc1ccc(C(=O)O)cc1,0,0.31264767,8752 -72547,C=CCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.53561115,2480 -72552,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)s1,0,0.1544635,19363 -72553,CS(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1,0,0.25461718,12067 -72569,COCCSc1ccccc1C(=O)N1CCc2ccccc2C1,0,0.28463608,10245 -72571,O=C(Cc1c(F)cccc1Cl)N(Cc1ccccc1)c1ccccn1,0,0.26494116,11393 -72574,COCCSc1ccccc1C(=O)Nc1ccccc1C(C)C,0,0.29605687,9622 -72575,O=C(NC(=O)N1CCCCC1)c1ccccc1,0,0.28481594,10232 -72600,COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1OC,0,0.34512147,7318 -72616,CSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2,0,0.4149249,4976 -72631,CCCCn1c(NCc2cccs2)nc2ccccc21,0,0.2917032,9841 -72634,CCc1ccccc1Nc1nc2ccccc2n1C,0,0.49519014,3175 -72638,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.19663334,16220 -72643,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.2959183,9632 -72667,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(N)=O)cc2)cc1OC,0,0.19693358,16197 -72705,CSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.42579952,4670 -72718,O=C(c1ccc(F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.34115586,7482 -72752,C/C(=C\c1ccccc1)C(=O)NCCCn1ccnc1,0,0.32554063,8139 -72757,CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1,0,0.20480624,15618 -72766,CC(C(=O)NCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.1873343,16898 -72803,CC(C(=O)Nc1nccs1)c1ccc([N+](=O)[O-])cc1,0,0.24720955,12533 -72817,CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1,0,0.56373894,2048 -72818,CCOC(=O)CN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.24384612,12757 -72822,C=CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.2754092,10762 -72827,COc1ccccc1Nc1cc(N2CCOCC2)c2nonc2c1[N+](=O)[O-],0,0.5926944,1684 -72845,NC(=O)COc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.23210579,13599 -72859,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)C(O)c1ccccc1,0,0.07616501,23409 -72861,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.46843293,3690 -72869,CCc1c(C(C)=O)oc2ccc3c(C)cc(=O)oc3c12,0,0.41864428,4877 -72872,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,0,0.24710152,12539 -72876,CCCC(C)c1nnc(NC(=O)C(=O)OCC)s1,0,0.16575648,18552 -72882,O=[N+]([O-])c1ccccc1Oc1ccc(C(F)(F)F)cn1,0,0.42209688,4785 -72921,COc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.7215769,602 -72932,COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O,0,0.44682002,4165 -72950,COc1ccc(Cl)cc1NC(=O)c1[nH]nc(OC)c1[N+](=O)[O-],0,0.45621958,3971 -72964,COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.63337487,1262 -72973,CCOCC(=O)Nc1cccc(SC)c1,0,0.18700476,16928 -72977,CC(=O)Nc1cccc(C(=O)O)n1,0,0.0814559,23261 -72988,CNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.56284267,2058 -73011,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1C,0,0.15365556,19431 -73021,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S,0,0.40182042,5336 -73024,O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1,0,0.48699865,3323 -73053,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1,0,0.31235212,8769 -73075,O=C(N/N=C/c1ccc(Br)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.7222549,597 -73080,Cn1c(-c2cccs2)nc2ccccc21,0,0.4082009,5141 -73083,O=c1[nH]c(O)c(N=Nc2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1,0,0.36192232,6674 -73089,CCS(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.06854267,23560 -73096,CCOc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.0719912,23497 -73120,CCc1sc(NC(C)=O)nc1-c1ccccc1,0,0.3667007,6515 -73123,CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC,0,0.45296332,4044 -73144,CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O,0,0.55435777,2193 -73151,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(Cl)cc1,0,0.16994219,18211 -73164,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1,0,0.561578,2081 -73184,Cc1cc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C,0,0.45067382,4083 -73189,Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(C)(=O)=O,0,0.22689955,13957 -73190,O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NN=C1CCCC1,0,0.27131572,11008 -73206,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S,0,0.13506526,20658 -73209,COc1ccc(OC(C)C(=O)N2CCCc3ccccc32)cc1,0,0.35872656,6796 -73210,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.41273853,5035 -73227,CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3759801,6172 -73234,Cc1nnc(SCc2ccccc2Cl)n(N)c1=O,0,0.1896534,16736 -73241,O=C(O)C1CC=CCC1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.2139311,14900 -73251,CCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O,0,0.28792015,10048 -73269,Cc1nnc(SCc2cccc(Cl)c2)n(N)c1=O,0,0.19835599,16097 -73289,CC1CCCC(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1C,0,0.0989951,22667 -73309,O=C(CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.18074863,17394 -73311,COC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1,0,0.29132214,9851 -73320,COc1ccc([N+](=O)[O-])cc1NC(=O)CCSCCc1ccccn1,0,0.1480478,19833 -73322,CC(=O)Nc1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.09904177,22663 -73325,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1,0,0.25680822,11917 -73331,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2907932,9888 -73337,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1,0,0.30773357,8992 -73340,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1,0,0.9227566,36 -73355,COC(=O)c1ccccc1NC(=O)CN1CCC(C)CC1,0,0.1397525,20348 -73366,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1,0,0.53140223,2552 -73372,Cc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.37765598,6121 -73377,O=C(CCc1ccccc1)NNC(=O)Cc1ccccc1,0,0.2606398,11668 -73379,COc1ccc(C(=O)CSc2nnnn2C)c(OC)c1,0,0.22978792,13756 -73381,CC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C1CCCO1,0,0.4615087,3840 -73401,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC,0,0.32959074,7964 -73405,CCC(C)C12CN3CCN(CC(C)(C3)C1O)C2,0,0.36142275,6697 -73419,CC1CC(=O)N(c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)C1=O,0,0.20503302,15601 -73423,CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.2533675,12134 -73424,C/C(=C/c1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.41778138,4897 -73437,COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.15707597,19161 -73438,CCOc1ccccc1NC(=O)Nc1cc(C(=O)O)ccc1C,0,0.17678651,17693 -73440,CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.47840497,3492 -73453,CC(C)(C#N)NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.57122535,1937 -73463,Cc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.088352695,23060 -73464,COc1ccccc1-c1ccc(SCC(=O)Nc2cc(C)on2)nn1,0,0.15886945,19034 -73476,COc1cccc(N2CCN(c3ccc(N4C(=O)CCC4=O)cc3[N+](=O)[O-])CC2)c1,0,0.14629997,19948 -73479,O=C(CCC(=O)c1ccccc1)NCc1ccccc1,0,0.15177567,19553 -73481,COc1ccc(CNC(=O)/C=C/c2ccco2)cc1OC,0,0.6178606,1426 -73484,COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1,0,0.7430021,493 -73486,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.4676759,3703 -73496,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccccc3F)sc2n1,0,0.5540944,2199 -73509,COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)cc1,0,0.1337183,20755 -73511,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.37123615,6349 -73519,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.10766767,22296 -73523,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(OC)cc2)CC1,0,0.16768195,18387 -73534,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.14849682,19804 -73551,CCOC(=O)c1ccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)cc1,0,0.24801756,12481 -73561,Cc1ccc(C2CCN(C(=S)Nc3cccc(C)c3)C2)cc1,0,0.3271074,8062 -73563,COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1F,0,0.3657817,6549 -73605,c1ccc(COc2ccccc2CNc2nn[nH]n2)cc1,0,0.15632004,19214 -73609,CCOC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.23298003,13539 -73610,CC(C)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1,0,0.26896048,11143 -73638,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2Cl)n1,0,0.14292061,20150 -73644,Cc1c(C(=O)NCc2n[nH]c(=S)n2-c2ccc(F)cc2)cccc1[N+](=O)[O-],0,0.16794454,18365 -73645,Cc1cccc(-n2c(CNC(=O)c3cccc([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.21244203,14997 -73648,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.1425668,20174 -73655,Cc1cccc(N=Cc2cc(Br)cc(Cl)c2O)c1,0,0.64210075,1192 -73659,O=C(O)CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O,0,0.34379897,7365 -73696,Cc1cccc(N(C)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)c1,1,0.73384494,542 -73697,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccc(OC)cc1,0,0.64608115,1164 -73700,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C,0,0.26986519,11092 -73703,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O,0,0.40356824,5276 -73704,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccccc1,0,0.4342961,4469 -73741,CN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1,0,0.099184535,22658 -73757,COC(=O)COc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.25214842,12225 -73759,O=C(NCc1ccccc1)c1ccc(F)c(F)c1,0,0.124382816,21350 -73782,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.15522414,19300 -73822,COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.18188494,17301 -73826,Cc1ccc(NC(=S)Nc2ccc(F)cc2)c(C)c1,0,0.35081255,7100 -73838,CC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.19177844,16586 -73840,Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl,0,0.26906198,11138 -73855,Cc1ccccc1NC(=S)NCCO,0,0.25552616,12011 -73860,CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2)cc1,0,0.18152192,17334 -73862,COCCNC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2,0,0.24270402,12836 -73884,O=C(Nc1ccccc1Br)c1ccc(OC(=S)N2CCOCC2)cc1,0,0.2800655,10489 -73885,CCC(C)(C#CCN1CCCCC1)OC(C)=O,0,0.30995473,8881 -73916,CCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1,0,0.45786795,3923 -73930,Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.1606464,18906 -73970,CCC(C)N(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,0,0.20094034,15882 -73983,CNC(=S)Nc1cccc(Cl)c1C,0,0.3975845,5478 -73994,O=C(COc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,0,0.34159493,7457 -74010,COC(=O)c1cc(NC(=O)C2CC(=O)NC(=NCc3ccc(OC)cc3)S2)cc(C(=O)OC)c1,0,0.17232856,18038 -74020,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cn(C)nc2C)C1,0,0.21782272,14608 -74041,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCOCC2)cc1,0,0.3076688,8994 -74061,O=C(Nc1cccc(Cl)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.16411488,18669 -74065,COC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.18220077,17279 -74070,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1Sc1ccccn1,0,0.32584584,8126 -74081,Cc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.4304976,4555 -74088,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.13097279,20942 -74103,COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br,0,0.15988526,18966 -74107,Cn1ccnc1C(O)(c1ccccc1)c1ccccc1,0,0.36621842,6538 -74131,CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.2690167,11141 -74134,CC/C(=C/c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])SC,0,0.34216264,7430 -74151,CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.24111968,12938 -74154,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1,0,0.180876,17390 -74167,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.1560524,19232 -74209,COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1,0,0.25861788,11807 -74216,O=C(O)c1ccccc1Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.24408245,12741 -74241,O=C(O)c1cccc(N=NN2CCOCC2)c1,0,0.13340756,20778 -74249,COC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.26040488,11685 -74266,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccccc1C(=O)O,0,0.25699764,11905 -74269,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.26805696,11216 -74307,CC(C)(C)c1cc(N)n(-c2ccc(C(=O)O)cc2)n1,0,0.29961237,9416 -74310,Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1,0,0.32030374,8361 -74311,O=c1c2c(nc3cc(-c4cccc(F)c4)[nH]n13)CCC2,0,0.3791437,6074 -74318,CN(c1ccc(O)cc1)c1nc(-c2cccs2)cs1,0,0.4986663,3105 -74359,CCNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.20029281,15948 -74362,Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1,0,0.6644329,998 -74368,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)cc1,0,0.41737777,4910 -74378,CC(=O)c1ccc(N2CCC(C)CC2)c(F)c1,0,0.21468978,14840 -74382,O=c1cc(O)c2ccccc2[nH]1,0,0.21366706,14920 -74394,COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC(=O)c1ccncc1,0,0.3096243,8901 -74395,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.3189404,8432 -74401,COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1,0,0.21458481,14845 -74403,Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1,0,0.34619677,7271 -74404,Cc1cccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1,0,0.6154024,1457 -74411,Nc1nnc(SCC(=O)N2CCc3ccccc3C2)s1,0,0.10630688,22357 -74429,OC(COc1ccccc1)CN1CCCCCC1,0,0.15925214,19005 -74462,CC(C)(C)C1CCc2onc(C(=O)O)c2C1,0,0.08227965,23241 -74481,COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.46956292,3673 -74485,CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1,0,0.4721278,3601 -74490,Cc1ccc(O)c(CNc2cccc3cccnc23)c1,0,0.8147501,216 -74515,Cc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl,0,0.37096974,6364 -74520,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.37416524,6232 -74531,O=C(Nc1nccs1)c1ccccc1,0,0.3113647,8813 -74535,COCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C,0,0.5556196,2172 -74537,Cc1cc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c(C)c1,0,0.3049011,9132 -74562,COc1cc(OC)cc(C(=O)NNC(=O)CCc2ccccc2)c1,0,0.27019715,11073 -74578,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.17672548,17699 -74597,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1,0,0.1002323,22613 -74605,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.2919136,9830 -74615,COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3197334,8389 -74626,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCC(N2CCCCC2)CC1,0,0.1278949,21158 -74630,Oc1ccc(Cl)cc1CNn1cnnc1,0,0.2529147,12161 -74635,O=S(=O)(c1ccccc1)c1cc(O)ccc1O,0,0.4856069,3352 -74639,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)Cc3cccs3)cc12,0,0.34423575,7354 -74643,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)CC1,1,0.4490002,4122 -74663,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,0,0.09792648,22717 -74676,CC(=O)CC1(O)C(=O)Nc2ccccc21,0,0.26353163,11490 -74686,CCn1c(=O)c([N+](=O)[O-])c(NCCN(C)C)c2ccccc21,0,0.39466998,5566 -74710,CN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21,0,0.44012433,4335 -74718,CCCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.13054171,20971 -74726,O=C1C=C(Nc2ccc(Cl)cc2Cl)CC(c2ccco2)C1,1,0.57207584,1922 -74739,O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.47256738,3593 -74745,CCOc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.19423905,16385 -74769,Cc1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1,0,0.3058295,9082 -74771,O=C(O)/C=C\C(=O)NCc1cccnc1,0,0.15620875,19223 -74772,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O,0,0.60076284,1613 -74807,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.14841084,19813 -74815,CC1=NN(C(C#N)c2ccccc2)C(C)(C)C1,0,0.26607528,11322 -74820,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)cc1,0,0.116727166,21769 -74833,CC(C)(C)c1ccc(O)c(N=Cc2cc(Br)ccc2O)c1,0,0.70310616,721 -74836,O=C(CCc1ccccc1)N/N=C/c1cccc(O)c1,0,0.44328874,4255 -74839,COc1cccc(C2(O)CCN(CC(=O)Nc3nc(C)cs3)CC2)c1,0,0.240187,13005 -74846,COc1ccc(CCNC(=O)c2ccccc2Cl)cc1OC,0,0.33694234,7660 -74851,CCOC(=O)Cc1csc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1,0,0.08154261,23259 -74871,O=C(Nc1cccc(F)c1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.15775687,19114 -74889,O=S(=O)(c1cccs1)N1CCC(CO)(Cc2cccc(F)c2)CC1,0,0.17657946,17708 -74902,C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2OC)c1O,1,0.83221483,167 -75009,CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1,0,0.18237986,17267 -75020,CC(=O)Nc1ccccc1NC(=O)c1ccccc1,0,0.30226398,9263 -75032,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1,0,0.34761822,7206 -75054,COc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1,0,0.26838255,11195 -75056,COc1cc(C(=O)NCc2ccncc2)cc(OC)c1OC,0,0.27090016,11032 -75066,C=CCNC(=S)NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1,0,0.41449225,4988 -75089,Cc1cc(/C=N/NC(N)=O)c(C)n1C1CCCCC1,0,0.23985209,13025 -75091,COCC(C)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.21075362,15133 -75092,CCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.15226881,19524 -75105,COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C,0,0.4932232,3207 -75107,CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCN(Cc2ccccc2)CC1,0,0.33473563,7748 -75108,COc1cccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.17141609,18110 -75109,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.20514302,15592 -75128,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C,0,0.27830192,10589 -75136,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.11128506,22097 -75138,CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)C1c1ccccc1,0,0.567306,1990 -75177,CCN1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1,0,0.32952082,7968 -75186,CN1C(=O)/C(=N/OC(=O)c2ccccc2Br)c2ccccc21,0,0.5226982,2697 -75194,S=C(c1ccc(-c2ccccc2)o1)N1CCCCC1,0,0.34835783,7180 -75198,CCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3,0,0.3366212,7670 -75201,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1,0,0.35367393,6980 -75202,COc1ccccc1/C=N/NC(=O)C(=O)NCc1cccnc1,0,0.24402064,12745 -75221,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cn2)cc1,0,0.5003667,3078 -75224,O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.17962252,17472 -75227,COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.14053164,20311 -75236,Cc1cc(NC(=O)COc2c(C)cccc2C)no1,0,0.14195251,20219 -75237,Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1,0,0.19544256,16305 -75242,C/C=C/c1ccc(OCC(=O)OCC)c(OC)c1,0,0.40004447,5391 -75243,CCNS(=O)(=O)c1c(C)cc(C)c(N(C)S(=O)(=O)c2ccccc2)c1C,0,0.33137375,7892 -75245,O=C(O)CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.053001598,23751 -75249,Fc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,0,0.2955481,9646 -75256,NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,0,0.3375192,7629 -75278,O=C(c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.39321283,5615 -75304,Cc1cc(C)cc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.45915407,3890 -75315,COc1cc(S(=O)(=O)n2ccnc2)ccc1Br,0,0.29866594,9480 -75317,CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1,0,0.3757174,6185 -75327,COc1ccc(N(C(C)C(=O)N/N=C/c2cccnc2)S(C)(=O)=O)cc1,0,0.28894788,9995 -75340,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccnc1,0,0.113056235,21994 -75351,CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.57812214,1851 -75389,O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1,0,0.21832761,14574 -75402,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OC,0,0.21704967,14657 -75411,COc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)cc2C)cc1,0,0.16512705,18593 -75419,CC(C)Oc1ccc(C(=O)Nc2cccc3cccnc23)cc1,0,0.5798305,1828 -75423,COCCSc1ccccc1C(=O)NCCc1ccccc1,0,0.19779383,16130 -75437,COc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.3392769,7564 -75444,COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.15713808,19153 -75461,CC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,0,0.41578975,4953 -75470,CCOP(=O)(OCC)c1cccc(O)c1,0,0.28540832,10197 -75492,CC(C)(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.088968515,23039 -75495,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.2606142,11670 -75518,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.30760857,8998 -75534,CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.15804768,19089 -75549,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1,0,0.2433263,12787 -75551,COc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1OC,0,0.23795472,13175 -75559,CCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.24311711,12801 -75568,CS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.15288413,19491 -75587,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.36003456,6742 -75639,O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.265378,11366 -75652,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,0,0.2640526,11458 -75657,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1,0,0.597052,1643 -75671,N#Cc1ccccc1NC(=O)C1SC(=Nc2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N,0,0.7452435,480 -75691,OCCCNC(=S)NC1CCCC1,0,0.3831891,5930 -75693,CNc1cc(N2CCNCC2)ccc1[N+](=O)[O-],0,0.3176022,8493 -75702,CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.12270979,21452 -75730,CC(C)C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.20381987,15689 -75739,Cc1c(Cl)cccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.25861743,11808 -75745,Cn1nnc(NCc2cc(Br)ccc2OCc2ccccc2F)n1,0,0.17472474,17846 -75761,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1,0,0.35271677,7024 -75768,COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(O)c1,0,0.18782009,16857 -75791,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.2666772,11284 -75816,O=C(N/N=C/c1ccccc1Cl)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1,0,0.754225,436 -75849,O=[N+]([O-])c1c(Nc2ccccc2O)cc(N2CCOCC2)c2nonc12,0,0.5655209,2031 -75858,CC/C(=N\NC(=S)Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.41198647,5051 -75867,COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCCC2,0,0.19264263,16512 -75868,COc1ccc(Nc2nc(-c3ccc(OC)cc3)c(CCC(=O)O)s2)cc1,0,0.6429278,1185 -75871,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccncc1,0,0.5964368,1646 -75886,COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1,0,0.39914694,5420 -75896,Cc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1,0,0.17705457,17669 -75902,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccc(Cl)cc1,0,0.5585179,2128 -75913,Cc1cccc2nc(-c3cccnc3)c(Nc3ccccc3)n12,0,0.51954776,2747 -75933,N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N,1,0.7802012,327 -75946,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC2CCCC2)cc1,0,0.1633717,18719 -75976,O=C(O)COc1ccc(/C=N/O)cc1Br,0,0.27710152,10660 -75990,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.2554756,12017 -76001,Oc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.3494471,7137 -76004,CCc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1,0,0.10756958,22301 -76006,CCOc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1,0,0.4962551,3148 -76041,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccs2)n1,0,0.18516093,17062 -76052,COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,0,0.42803746,4613 -76068,O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2)s1,0,0.23231237,13586 -76079,COCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.20034395,15939 -76083,N#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1,0,0.55928326,2109 -76104,CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1,0,0.25081453,12289 -76114,Cc1nc(Nc2ccc(C(=O)O)cc2)sc1-c1ccccc1,0,0.47295222,3587 -76129,NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1,0,0.106838,22334 -76133,O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.65155596,1110 -76140,O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1,0,0.50714195,2957 -76151,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1[N+](=O)[O-],0,0.62187594,1371 -76155,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(c1ccc(OC(F)F)cc1)N1C(=N2)C(=O)Nc2ccccc21,0,0.458149,3915 -76237,Cc1ccc2nc(NCCC(=O)O)nc(-c3ccccc3)c2c1,0,0.5828359,1794 -76245,Cc1ccc(N2CN=C3SCC(=O)N3C2)cc1C,0,0.26842323,11191 -76251,C=CCN1C=Nc2cccc3cccc1c23,0,0.4696506,3671 -76269,O=C(Nc1ccccc1)Nc1ccc(F)cc1F,1,0.2222051,14283 -76273,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3cccc(F)c3)CC2)cc1,0,0.2783834,10582 -76292,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.3042297,9165 -76293,Cc1ccc(NCCC(=O)c2cccs2)cc1,0,0.14261387,20171 -76294,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.35446835,6956 -76299,Cc1ccc(C)c(NC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.1956953,16286 -76301,COc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12,1,0.7711172,362 -76329,CC(=O)Nc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1,0,0.43424493,4471 -76358,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.13771452,20487 -76362,COC(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.266665,11287 -76376,CCCCC(CC)CNC(=O)c1ncn[nH]1,0,0.1405628,20309 -76377,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1,0,0.2335442,13490 -76380,Cc1nc2ccccc2c(=O)n1/N=C/c1ccco1,0,0.41375303,5005 -76400,CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)OC)cc1,0,0.386763,5817 -76403,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.28476557,10237 -76419,Cc1cccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)c1C,0,0.19952749,16012 -76443,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6176175,1430 -76461,Cc1ccc(N2CCN(/N=C/C(Cl)=C/c3ccccc3)CC2)cc1,0,0.38197044,5968 -76467,CCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1,0,0.45384604,4020 -76469,O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1,0,0.42568478,4671 -76483,COc1cccc(C(=O)COc2ccc3ccc(=O)oc3c2)c1,0,0.43858287,4374 -76484,COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C,0,0.20093411,15884 -76488,Cc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12,0,0.18838674,16818 -76532,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.18336597,17201 -76536,O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1,0,0.22187419,14314 -76538,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCOCC1,0,0.17764878,17614 -76578,O=C(CCc1ccc(O)c(O)c1)NNC(=S)Nc1ccc(Br)cc1Cl,0,0.4974761,3123 -76588,NC(=O)NCCCC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O,0,0.11014456,22158 -76598,Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc(OC(=O)c2ccncc2)cc1,0,0.47992417,3460 -76611,Cc1ccc(S(=O)(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.26179105,11608 -76617,O=C(O)CCCn1cc(NC(=O)c2ccco2)cn1,0,0.14188053,20223 -76630,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.31997192,8378 -76646,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(C)C)S(C)(=O)=O,0,0.25357792,12124 -76691,Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.29887882,9463 -76700,Cc1cc(C)nc(NCCC(=O)O)n1,0,0.18367128,17176 -76718,O=C(O)c1ccccc1SCC(=O)N1CCOCC1,0,0.0471436,23788 -76729,COC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1,0,0.27865472,10563 -76736,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(SC)cc2)n1,0,0.19706215,16184 -76762,CCn1ccc(C(=O)Nc2cccc(Cl)c2)n1,0,0.25594783,11978 -76772,CCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.33570668,7706 -76773,Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.17778441,17596 -76780,O=C(CC1NCCNC1=O)Nc1cccc([N+](=O)[O-])c1,0,0.17933974,17496 -76794,CC(=O)CSc1ncnc2sc3c(c12)CCC(C)C3,0,0.37241855,6296 -76804,CC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.18010294,17438 -76817,O=C(CS(=O)(=O)c1ccccc1)Nc1ccccn1,0,0.3343412,7761 -76823,COC(=O)c1ccc(C(=S)N2CCCCC2)cc1,0,0.26515895,11376 -76848,CCOC(=O)c1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.31680152,8537 -76885,Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCCCC1,0,0.24530995,12663 -76887,CCCn1nnc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)n1,0,0.3998676,5397 -76917,C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2,0,0.1923002,16545 -76930,O=C(NCCc1cccc(Cl)c1)c1cccs1,0,0.25523624,12032 -76996,CCc1ccc2c(c1)C(O)(CC(=O)c1cccs1)C(=O)N2,0,0.40409362,5265 -77024,COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.3524844,7031 -77026,COc1ccc(NC(=S)NCc2ccccn2)cc1OC,0,0.26784673,11230 -77041,COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1,0,0.20376562,15692 -77048,CC(C)(C)c1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.25559157,12005 -77051,COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.3578045,6827 -77052,O=C1CCCN1S(=O)(=O)c1ccccc1,0,0.12400669,21379 -77056,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccncc1,0,0.23315206,13523 -77059,Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N+](=O)[O-],0,0.3287784,7994 -77068,COc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(C)c1,0,0.53627527,2463 -77105,CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.19161558,16596 -77108,CNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.46587196,3744 -77116,COc1cccc(C(C)NC(=S)NCc2ccc(Cl)cc2)c1,0,0.29852515,9484 -77146,CCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1,0,0.45512196,3995 -77162,COc1cccc(NC(=O)Nc2cc(Cl)ccc2C)c1,0,0.36188897,6676 -77171,O=C(Cc1ccc(Cl)cc1)Nc1cccc2ncccc12,0,0.47030795,3642 -77173,CC(C)(C)CC(=O)NC(=S)NCc1ccccc1,0,0.43997115,4337 -77174,CC(C)(C)CC(=O)NC(=S)NCc1ccco1,0,0.39241892,5647 -77178,COc1cc(NC(=O)CSc2nncn2C)cc(OC)c1OC,0,0.13140547,20919 -77202,Cc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.2768021,10681 -77203,COC(=O)c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.4775744,3509 -77206,COc1cc(C(=O)NCC(=O)OCc2ccccc2Cl)cc(OC)c1OC,0,0.25563323,12002 -77225,CCC(C(=O)Nc1cccc(C(=O)O)c1C)c1ccccc1,0,0.15905233,19022 -77228,COc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1,0,0.11660953,21778 -77230,CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.3999308,5395 -77233,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1,0,0.13188797,20889 -77241,COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1,0,0.4070302,5173 -77266,Cc1cc(NC(=O)c2cccs2)ccc1NC(=O)Cc1ccccc1,0,0.22884262,13826 -77272,CCC(C)C(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.103449725,22489 -77273,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2)cc1,0,0.1772147,17652 -77294,Cc1cccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)c1,0,0.25902948,11776 -77305,O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1,0,0.5300741,2569 -77306,COc1cc(C)c(Br)cc1S(=O)(=O)NCCN1CCOCC1,0,0.12808156,21142 -77323,COc1ccc(C(CCN)Cc2ccccc2)cc1,0,0.28469506,10243 -77324,CCN(CC)C(=O)C(=O)c1cn(CCOc2ccccc2)c2ccccc12,0,0.4200841,4841 -77333,Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1,0,0.505552,2990 -77358,Cc1ccccc1NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.4199275,4843 -77362,CCn1cc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cn1,0,0.2646839,11405 -77373,CSc1ncc(Cl)c(C(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.19856836,16080 -77379,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)cc1,0,0.42337713,4743 -77395,COC(=O)c1ccccc1NC(=O)CN1CCCCC1,0,0.15000765,19685 -77397,COc1ccc(CNC(=S)NCc2ccc(OC)cc2)cc1,0,0.4359513,4438 -77400,COc1ccc(OC(C)C(=O)Nc2ccc(F)cc2F)cc1,0,0.18158603,17327 -77414,O=C(NCCO)Nc1ccc(Cl)cc1,0,0.22287935,14240 -77420,CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O,0,0.5200898,2734 -77424,Cc1ccc(-c2noc(CN(C)C(=O)Nc3ccc(F)cc3)n2)cc1,0,0.17719834,17653 -77428,CC(=O)N(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1,0,0.3528949,7018 -77447,Cc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,0,0.27738783,10646 -77461,Cc1ccc(CSCCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1,0,0.18909825,16767 -77464,CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c1,0,0.20043625,15932 -77492,O=C(CSc1ccccc1)NCc1ccc(F)cc1,0,0.20503888,15600 -77495,Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1,0,0.3124592,8765 -77503,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1,0,0.2873585,10084 -77522,COc1ccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)cc1,0,0.29921132,9439 -77536,COc1ccccc1CNC(=S)Nc1cc(C)ccc1C,0,0.35961887,6757 -77561,CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21209525,15017 -77603,COc1ccc(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1,0,0.36018026,6735 -77604,Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(F)cc1F,0,0.3540896,6967 -77605,Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cccc1[N+](=O)[O-],0,0.39537612,5536 -77608,CC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C,0,0.19754641,16154 -77653,COC(=O)c1cccc(NC(=S)Nc2cc(Cl)ccc2OC)c1,0,0.31751692,8500 -77707,COC(=O)Cc1ccc(NC(=S)NCCSc2ccc(C)cc2)cc1,0,0.30638593,9048 -77718,CC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1,0,0.2541742,12091 -77721,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1,0,0.38329762,5928 -77733,COc1cc(OC)c(NC(=S)NCc2ccc(F)cc2)cc1Cl,0,0.388415,5749 -77738,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1,1,0.6556163,1081 -77741,COc1ccc(C(=O)OCC2CC(c3ccccc3)=NO2)cc1OC,0,0.35138857,7081 -77758,CSc1nc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.45808047,3917 -77766,Cc1c(O)ccc(NC(=O)/C=C/c2ccccc2)c1C,0,0.5276832,2611 -77776,COc1cc(C(=O)NC2CCCC2)c(Br)c(OC)c1OC,0,0.3440336,7358 -77787,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(C)c1,0,0.41378924,5003 -77788,COc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OC,0,0.28327438,10311 -77810,Cc1cc(CNC(=O)COc2ccc(C#N)cc2)c2ccccc2n1,0,0.45518294,3993 -77849,COc1ccc(NC(=O)Nc2ccc(Br)c(C)c2)cc1,0,0.39619935,5513 -77862,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O,0,0.7214646,603 -77874,CC(C)(C)c1cc(NC(=O)Nc2ccc(Br)cc2Cl)no1,0,0.2782011,10602 -77911,CCCCNC(=O)c1ccc(NC(C)=O)c(Cl)c1,0,0.24616529,12611 -77942,CCC(C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1,0,0.4130534,5028 -77943,COc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1,0,0.3351202,7729 -77945,CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.49430692,3182 -77949,Cc1nn(C)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.18906437,16770 -77962,c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1,0,0.6191146,1412 -77972,Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.21636946,14713 -77976,COC(=O)c1cc(-c2cccs2)[nH]n1,0,0.21820992,14583 -77985,COc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1,0,0.32760125,8039 -78016,CCCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.386666,5823 -78019,Clc1cccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.67304826,932 -78024,CC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)nc1C,0,0.32340723,8229 -78032,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(Br)cc1,0,0.27674785,10685 -78058,COc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1,0,0.46803677,3697 -78059,COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.35744348,6840 -78067,CCOc1ccccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24076961,12963 -78119,CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23056689,13697 -78123,CCCCc1ccc(NC(=S)N2CCC(O)CC2)cc1,0,0.36666688,6518 -78126,O=C(/C=C/Nc1ccc(Br)cc1F)c1ccco1,0,0.49857238,3110 -78131,COCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.40566072,5215 -78161,COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1Cl,0,0.20239241,15794 -78165,CC(C)(C)c1ccc(OC(=O)N2CCCCC2)cc1,0,0.26632446,11303 -78167,NC(=O)CSc1nnc(SCc2ccc(F)cc2)s1,0,0.101742156,22548 -78171,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,0,0.29539198,9656 -78187,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.14294596,20146 -78204,Cc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.24168824,12899 -78206,Cc1cc(C)cc(NC(=O)N2CCCCCCC2)c1,0,0.23542571,13368 -78207,COc1ccc(-c2nnc(SC)o2)c(OC)c1,0,0.37471205,6220 -78241,CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.35644573,6871 -78249,S=C(NCc1ccccc1Cl)Nc1ccccc1Cl,0,0.3359543,7701 -78250,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccccn1,0,0.19032098,16691 -78272,NS(=O)(=O)c1ccc(CNC(=S)NC2CCCC2)cc1,0,0.2549195,12052 -78274,CC(C)Oc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl,0,0.30206165,9274 -78283,CCC(C(=O)NN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.19560774,16296 -78302,CCN(CC)C(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.27981356,10505 -78313,COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1,0,0.24879107,12433 -78319,Cc1ccc(C(=O)NCCc2cccs2)cc1,0,0.2297715,13757 -78323,Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(N2CCCc3ccccc32)n1,0,0.48766723,3305 -78340,Cc1cccc(NC(=S)N2CCC(O)CC2)c1C,0,0.11442537,21918 -78353,COc1ccc2nc(SCC(=O)Nc3nccs3)[nH]c2c1,0,0.22886193,13824 -78371,Cc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1,0,0.41380653,5002 -78372,Cc1cccnc1NC(=S)NCCc1ccccc1,0,0.2645105,11416 -78394,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.45101014,4082 -78396,CSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.33343107,7803 -78399,COCCNC(=O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21,0,0.25027025,12330 -78400,O=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1,0,0.3423584,7420 -78408,Cn1ncc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1=O,0,0.3509596,7097 -78422,CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1,0,0.74475163,482 -78444,Nc1ncnc(Nc2ccccn2)c1[N+](=O)[O-],0,0.43758425,4400 -78452,CCN(CC)C(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.32546914,8140 -78460,S=c1[nH]nc(-c2ccccc2Cl)n1Cc1ccccc1,0,0.27776405,10620 -78468,CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.17973684,17462 -78474,Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1546689,19348 -78481,COC(=O)Cc1ccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.24830173,12468 -78501,CCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.22057736,14410 -78518,Cn1nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.30731094,9014 -78555,CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.23192309,13611 -78563,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCC2,0,0.097511075,22734 -78606,O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.22702108,13947 -78624,Cc1cc(OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.13444756,20701 -78633,Cc1cc(C)nc(SCC(=O)NNC(=O)c2ccccc2C)n1,0,0.24577144,12634 -78658,CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)s1,0,0.5601401,2095 -78663,Cc1ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3cccnc3)nc2c1C,0,0.61348414,1482 -78664,Cn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1,0,0.14577349,19987 -78673,CC(C)(C)C(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.21627253,14723 -78684,Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.27227175,10959 -78708,CC(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.293166,9776 -78714,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.19745067,16157 -78725,COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.41588482,4948 -78742,COc1ccc(C(=O)Nc2ccc(C3CC3(Cl)Cl)cc2)cc1,0,0.3611187,6705 -78764,CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.20265697,15774 -78771,COc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-],0,0.21184398,15037 -78776,COc1cc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1Cl,0,0.51636326,2797 -78777,CCOC(=O)CNC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12,0,0.6343226,1251 -78799,CCn1cc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1,0,0.2406349,12973 -78802,COc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.12682137,21214 -78806,COc1ccc(N2CCN(C(=O)COCC(=O)O)CC2)cc1,0,0.10520158,22405 -78819,CCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.26815778,11208 -78831,CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OC,0,0.2874756,10076 -78833,CCOc1ccccc1NS(=O)(=O)c1cn(C)nc1C,0,0.22007228,14452 -78893,Cc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1C,0,0.6548874,1088 -78896,CC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.17036279,18187 -78906,CN1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.4634492,3792 -78909,Cn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.5595034,2107 -78910,CCOCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.15474193,19344 -78923,CCCNC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.22813956,13872 -78944,Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1,0,0.13380952,20747 -78948,COc1ccc(OC)c(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.17470098,17848 -78968,Cc1nc2sc3c(c2c(=N)n1N)CCCC3,0,0.44778895,4150 -78975,COc1ccc(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1OC,0,0.22652322,13980 -78993,CSc1ccc(Cl)c(C(=O)Nc2ccc(C)cn2)c1,1,0.525242,2652 -79005,CN(C1=NC(=O)C(CC(=O)O)S1)c1ccc(O)cc1,0,0.2233766,14204 -79015,CCN1CCN(c2nc(Nc3ccc(NC(C)=O)cc3)nc(Nc3ccc(NC(C)=O)cc3)n2)CC1,0,0.5751198,1880 -79030,COc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1,0,0.24970858,12377 -79050,CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.2303424,13719 -79060,COc1cc(/C(C)=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1O,0,0.6003024,1617 -79063,O=C(Nc1c(Cl)ccc2nsnc12)c1ccco1,0,0.45715392,3942 -79083,CCc1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,0,0.40267864,5306 -79123,CCOCC(=O)Nc1ccc([N+](=O)[O-])cc1C,0,0.16308227,18736 -79130,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1SC,0,0.37120554,6350 -79134,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1,0,0.22208789,14296 -79137,Cc1cc(C)c(OCCN(C)Cc2ccccc2)c(Br)c1,0,0.4163572,4938 -79139,O=C1C(=O)N(CC2CCCO2)C(c2ccco2)/C1=C(/O)c1ccc(F)cc1,0,0.17083266,18155 -79160,Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccco1,0,0.14857599,19797 -79179,COc1ccccc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1,0,0.23720841,13235 -79180,O=C(Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1ccccc1,0,0.2973472,9565 -79191,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(F)c1,0,0.27237642,10949 -79223,O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCCC1,0,0.32597744,8119 -79230,COc1cc(NC(=S)Nc2ncccc2C)cc(OC)c1OC,0,0.3738643,6242 -79232,COc1cc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O,0,0.44223496,4285 -79233,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccncc1,0,0.1727549,17996 -79252,COc1ccccc1C(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.52896136,2586 -79255,COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.081590384,23257 -79256,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1c(F)cccc1Cl,0,0.20627503,15493 -79278,Cc1cccc(NC(=S)NC2CCCCC2)n1,0,0.34344524,7381 -79306,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.41683832,4926 -79311,COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)C(C)C,0,0.2448022,12698 -79354,S=C(NC1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23588708,13336 -79356,O=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1,0,0.22517107,14073 -79366,CCC(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1,0,0.25104186,12281 -79387,CCOC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,0,0.23380737,13475 -79414,Cc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.30547744,9100 -79416,Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2,0,0.48892662,3284 -79432,COCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.44960558,4108 -79454,COC(=O)c1cccc(NC(=S)NCc2ccc(F)cc2)c1,0,0.21250823,14992 -79457,COc1cc(N=C(N)N=C(N)N)cc(OC)c1,0,0.3186508,8451 -79478,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.41340202,5019 -79490,CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2F)cc1,0,0.28302556,10323 -79494,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccco2)C1=S,0,0.14518839,20013 -79499,CCCCC(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.38492954,5880 -79501,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1,0,0.2771402,10659 -79510,COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1,0,0.35262644,7026 -79511,CCc1c(C)nc(N)nc1N1N=C1SCC(=O)OC,0,0.16933948,18261 -79516,O=C(CSc1ccccc1)NCCCc1ccccc1,0,0.18106687,17371 -79556,CCN(CC)C(=O)NC1CCCCCCC1,0,0.23882023,13105 -79613,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Cl,0,0.17815353,17577 -79632,O=C1CCCC/C1=C/Nc1cccc(C(F)(F)F)c1,0,0.3576143,6834 -79638,COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O,0,0.33918586,7567 -79641,CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(F)cc2)C1,0,0.4956669,3165 -79648,CC(C)(O)C(=O)NNC(=S)Nc1ccc(F)c(Cl)c1,0,0.34593865,7282 -79650,CC1(C)CC(NC(=O)COc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.17812176,17580 -79657,COc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC,0,0.5207768,2720 -79667,CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.47106972,3629 -79668,COc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.053747144,23747 -79679,COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)c1,0,0.32033554,8357 -79687,Fc1ccc(COc2cccc3cccnc23)cc1,0,0.33801982,7612 -79705,COc1cc(CO)ccc1OCc1nnnn1-c1ccc(C)cc1,0,0.3291004,7983 -79712,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1,0,0.390902,5684 -79714,Cn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl,0,0.14099,20282 -79719,COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1,0,0.3845575,5893 -79729,Nc1nncn1C(=O)c1ccc(Cl)cc1Cl,0,0.15881203,19040 -79730,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.34025887,7515 -79735,CC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.2782997,10590 -79740,O=C(Nc1ccccc1F)Nc1ccccc1OC(F)F,0,0.29470658,9686 -79771,CCC(CC)NC(=O)Nc1ccccc1C,0,0.16013247,18941 -79803,CCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1,0,0.12851492,21105 -79820,CCCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.18970647,16730 -79853,Cc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,0,0.2680748,11213 -79868,COc1c(Cl)cc(Cl)cc1CNc1ccc(S(N)(=O)=O)cc1,0,0.4830567,3402 -79878,O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1,0,0.24133962,12922 -79889,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1,0,0.46258843,3814 -79911,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1F)c1cccs1,0,0.09502558,22835 -79927,O=C(NNC(=O)C1CC1c1ccccc1)c1ccccc1F,0,0.22583997,14030 -79965,Cc1cc(N/C=C/C(=O)c2cccs2)ccc1F,0,0.5627124,2064 -79973,CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1,0,0.15975243,18975 -79987,CC(C(=O)NCC1CCCO1)n1cc([N+](=O)[O-])cn1,0,0.1295928,21034 -80015,O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O,0,0.8675607,103 -80020,Cc1cc(=O)oc2c1c(C)nn2-c1ccc(Br)cc1,0,0.45460886,4008 -80027,CCCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1,0,0.1502344,19667 -80043,COCCCNC(=S)NCCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.7560716,426 -80046,COc1cccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)c1,0,0.303629,9191 -80048,C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.21635507,14715 -80049,COc1ccc(CCNC(=O)CSc2nnnn2C)cc1OC,0,0.12808628,21140 -80057,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2ccco2)C1=O,0,0.14441383,20056 -80063,CCN1CCN(C(=O)Nc2ccc(OC)cc2OC)CC1,0,0.10791763,22276 -80083,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1C,0,0.25514364,12037 -80108,Nc1cccc(-c2cc3ccccc3oc2=O)c1,0,0.609543,1515 -80132,COc1ccc2nc(SC)c(C#N)cc2c1,0,0.46803698,3696 -80168,CC(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1,0,0.46070808,3853 -80180,CC(C)c1ccc(NC(=S)NNC(=O)C2CC2)cc1,0,0.19342943,16445 -80181,COc1ccccc1N=Nc1c(O)[nH]c(=S)[nH]c1=O,0,0.4533186,4033 -80192,COc1ccc(Cl)cc1NC(=O)NC(C)C(C)(C)C,0,0.20987388,15225 -80203,CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1,0,0.23085701,13680 -80210,Cc1cccc(C(=O)N2CCc3ccccc3C2)c1[N+](=O)[O-],0,0.6337596,1260 -80212,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.5639913,2043 -80251,CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.15772693,19116 -80263,O=C(NNC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,0,0.18410099,17146 -80273,COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1O,0,0.20544365,15563 -80283,CSc1ccc(S(=O)(=O)NCCCOC(C)C)cc1,0,0.19280568,16495 -80288,Nc1nc2c([N+](=O)[O-])cccc2s1,0,0.34844318,7175 -80298,CC(C)CN(CC(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.18175635,17313 -80317,CCN(CC)C(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.13517165,20650 -80331,CCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.25803772,11836 -80346,O=C(O)/C=C\C(=O)Nc1cccc(C(=O)Nc2cccc(O)c2)c1,0,0.29106492,9873 -80353,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1,0,0.35433048,6962 -80393,CC(C)(C)c1nc(SCC(=O)c2ccccc2)c2ccccc2n1,0,0.35434857,6961 -80394,COc1ccc(C(=O)CSc2nc(C(C)(C)C)nc3ccccc23)cc1,0,0.40410033,5262 -80424,CCC(C)Nc1cc(C)nc2ncnn12,0,0.13109021,20936 -80425,COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.29103208,9875 -80427,COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1OC,0,0.36624333,6537 -80449,COc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.12610735,21254 -80543,Cc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.19734383,16168 -80549,Cc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCO2)cc1,0,0.1239453,21383 -80556,CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16584736,18542 -80570,COc1cccc(NC(=O)Nc2ccccc2SC)c1,0,0.3163694,8561 -80589,N#Cc1ccccc1COc1ccc(/C=C/C(=O)O)cc1,0,0.4818073,3428 -80601,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.19744621,16158 -80624,COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O,0,0.757803,416 -80649,Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)nc1,0,0.30740255,9007 -80695,COC(=O)c1cccc(NC(=O)Nc2ccccc2OC)c1,0,0.15907893,19020 -80696,Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1C,0,0.25859344,11810 -80703,CNC(=S)NNc1nc(C)cc(C)n1,0,0.38643077,5833 -80719,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.30444875,9152 -80752,COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.2710865,11020 -80758,Cc1ccc(OCC(=O)Nc2ccccc2N2CCCC2)c(C)c1,0,0.27907324,10546 -80768,COc1cccc(NC(=O)Nc2ccncc2)c1,0,0.22019105,14442 -80809,CCCNC(=O)N1CCN(Cc2ccco2)CC1,0,0.22004746,14456 -80811,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1,0,0.17504543,17812 -80822,S=c1[nH]nc(-c2ccc(Br)cc2)n1Cc1ccccc1,0,0.29663932,9590 -80828,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc2nsnc12,0,0.6537578,1095 -80836,CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc1,0,0.3075186,9000 -80844,CC(Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.2837633,10288 -80847,C/C(=N\NC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1cccs1,0,0.32857886,8003 -80856,Cc1sc(NC(=O)CSc2nc(O)cc(=O)[nH]2)nc1-c1ccccc1,0,0.26163977,11619 -80860,COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)c1,0,0.63111466,1285 -80861,COc1ccc2c(CC(=O)O)cc(=O)oc2c1,0,0.2063901,15484 -80877,COc1ccccc1C(=O)Oc1ccccc1C(=O)Nc1ccccc1,0,0.40648043,5192 -80879,CC(=O)c1cccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)c1,0,0.43497473,4454 -80884,NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,1,0.3474096,7212 -80889,NC(=S)N/N=C/c1coc2ccc(Cl)cc2c1=O,0,0.5001717,3081 -80893,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.11535513,21869 -80896,Cc1ccc(OCC(=O)Nc2ccccc2F)cc1C,0,0.17141907,18109 -80925,COc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1OC,0,0.33540496,7715 -80926,CCN1CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1,0,0.20880847,15303 -80948,COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1,0,0.5390565,2411 -80961,COc1ccccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.27212337,10968 -80979,Cc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3,0,0.6521348,1100 -81024,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.3134952,8706 -81029,CCC(C)c1ccc(NC(=S)NC(C)C2CCCO2)cc1,0,0.1652114,18587 -81048,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.1741163,17892 -81059,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccco1,0,0.24372956,12762 -81063,C=CCc1cc2c(oc(=O)c3ccccc32)c(C)c1O,0,0.67131233,952 -81086,O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,0,0.18246654,17263 -81096,Cc1cc(C)n(CC(O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)n1,0,0.48085502,3441 -81124,COc1ccccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.27636287,10705 -81127,CCn1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c2ccccc21,0,0.45356807,4024 -81132,O=C1OCCN1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl,0,0.46960193,3672 -81151,COc1ccc(NC(=O)NCc2ccccc2F)cc1OC,0,0.23664507,13285 -81163,C=CCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.14820026,19825 -81184,CC(C)CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO,0,0.20151544,15844 -81185,CCN(CC)c1ccc(CNc2nc3ccccc3n2C)cc1,0,0.6697854,970 -81200,Cc1ccc(CN2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2CCO)o1,0,0.37819177,6104 -81222,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.09182196,22950 -81250,O=C(O)CCCNC(=O)/C=C/c1ccco1,0,0.22031958,14428 -81329,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.24619557,12609 -81361,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.165938,18530 -81363,COc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)c2)cc1,1,0.3100616,8878 -81410,O=C(O)c1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1,0,0.20330048,15727 -81419,COc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1,0,0.4949238,3176 -81423,COC(=O)Cc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1,0,0.397809,5473 -81449,COc1cccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1,0,0.24864179,12445 -81474,CCOC(=O)c1cccc(NC(=S)NCc2ccc(C)cc2)c1,0,0.27415055,10836 -81514,CN(C)CCNC(=S)NC1CCCCC1,0,0.38468948,5887 -81521,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(Br)cc1,0,0.12354356,21400 -81528,C=CCN1CC2(c3ccccc3)CN(CC=C)CC(c3ccccc3)(C1)C2=O,0,0.34839913,7179 -81535,CC(=O)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1,0,0.17069817,18163 -81537,O=c1c2ccccc2cnn1Cc1cccc(Br)c1,0,0.2578881,11842 -81538,COc1ccc2cc(Br)ccc2c1CC(=O)NC(C)C,0,0.3372798,7638 -81577,COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.12322891,21422 -81583,Cc1cc(C)n(CCN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.24887855,12425 -81601,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1,0,0.27311224,10894 -81604,CCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1C,0,0.5612069,2085 -81644,CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCOCC1,0,0.20100409,15878 -81645,CCOC(=O)c1[nH]ncc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.23316337,13521 -81655,Cc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,0,0.1106082,22131 -81697,CC(C)CCN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO,0,0.16435064,18657 -81708,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc3cc(NC(C)=O)ccc3n2)CC1,0,0.21419448,14885 -81713,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c(C)c1,0,0.30198383,9278 -81727,CSc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.34155774,7460 -81735,COc1ccc(-c2noc(CN3CCCCC3c3nccn3C)n2)cc1,0,0.20306577,15746 -81744,Cc1cccc(CN2CCN(CC(C)C)C(CCO)C2)n1,0,0.08774677,23083 -81747,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)c2cnccn2)C1,0,0.20650484,15479 -81749,CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)CC1CCO,0,0.1604811,18920 -81762,CSc1ccccc1C(=O)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.08944839,23027 -81772,Cc1oc(-c2cc(F)ccc2F)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.19603086,16261 -81798,CC1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1,0,0.11988048,21598 -81801,CCn1ccnc1CNC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.24644867,12589 -81804,COc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)c(OC)c1,0,0.22026108,14435 -81808,O=C(CCc1nnc(COc2ccccc2)o1)NCc1ccccc1C(F)(F)F,0,0.15964031,18983 -81851,COc1cc(-c2[nH]ncc2CN(C)Cc2cc(C)[nH]n2)cc(OC)c1OC,0,0.50816953,2941 -81893,CC(C)CN1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.13772354,20485 -81936,OCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1C1CCCC1,0,0.17746031,17632 -81947,Cc1cc(C)n(CC(C)NCc2cn[nH]c2-c2ccc(C)c(C)c2)n1,0,0.56604874,2019 -81952,CN(Cc1nc(-c2ccccc2)no1)C1CCOCC1,0,0.15663275,19190 -81957,CC(C)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.17118414,18131 -81989,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.21012063,15199 -82011,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1,0,0.18372796,17171 -82050,CCOC(=O)c1[nH]ncc1CN1CCC(Cc2cccc(OC)c2)(C(=O)OCC)CC1,0,0.23264796,13566 -82072,CC(C)N(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.21538663,14785 -82092,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(OC)cc1OC,0,0.17251559,18023 -82093,CC(C)CN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.15813531,19082 -82095,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.2553093,12027 -82150,COc1ccc(C(=O)C2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1F,0,0.23829949,13150 -82184,CCN(CCn1cccn1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.40028378,5384 -82205,CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)cc1,0,0.28770643,10060 -82241,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.18126944,17362 -82251,C=CCOc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.085062414,23164 -82275,CCOC(=O)C1(Cc2cccc(F)c2)CCN(CCCn2cccn2)CC1,0,0.19275475,16503 -82318,C=C(C)CN(CC)Cc1c(C(=O)N(C)CCCC)nc2ccccn12,0,0.14657333,19931 -82329,Cc1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.26148975,11627 -82370,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)C2=C(C)OCCO2)C1,0,0.20546643,15561 -82375,COc1cccc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)c1,0,0.3421246,7433 -82446,CC(C)CN1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.2045915,15630 -82458,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccccc2CC)CC1,0,0.17649321,17712 -82466,COCCN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)C(C)C,0,0.18536022,17047 -82476,Cc1oc(-c2cccs2)nc1CN1CCN(C(C)C)C(CCO)C1,0,0.1452859,20010 -82490,NC(=O)[C@@H]1CCCN1Cc1nc(-c2cccs2)no1,0,0.14455816,20045 -82540,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.271489,11000 -82566,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2cc(CC)nn2C)C1,0,0.3314469,7888 -82612,CCOc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1OC,0,0.29770416,9539 -82648,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccco2)C1,0,0.18598238,16997 -82662,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.32463363,8174 -82683,CCN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.5153948,2823 -82690,COc1ccccc1/C=C/CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.38311908,5934 -82705,CSc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.19625176,16243 -82729,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(COC)o2)CC1,0,0.28765184,10063 -82758,CC(C)CCN1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.19897537,16055 -82760,OCCC#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.13717528,20526 -82762,CC(=O)c1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cs1,0,0.40996945,5096 -82789,CC(=O)c1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cs1,0,0.30589524,9079 -82793,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn(CC(=O)OC)c3ccccc23)CC1,0,0.3351324,7728 -82812,OC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.12918168,21064 -82913,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccoc3)C2)c1,0,0.13095047,20943 -82931,CSc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.15865003,19045 -82955,COc1ccccc1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.2908045,9886 -82966,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1,0,0.18321584,17212 -82977,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2cccc(N(C)C)c2)C1,0,0.257287,11877 -82982,CC(C)=CCN1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.18922377,16760 -82996,COCC1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1,0,0.11239663,22032 -83094,CSc1ccc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.29800037,9515 -83095,COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cn2nc(C)cc2C)o1,0,0.17959602,17475 -83124,Cc1ccc(CN2CCN(Cc3ccc(-n4cccn4)cc3)CC2CCO)cc1,0,0.25636363,11947 -83150,Cc1nn(C)cc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.24557033,12648 -83154,Cc1cc(C)n(CCNCc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3ccc(Cl)cn23)n1,0,0.37157816,6333 -83175,Clc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.28961542,9958 -83201,COc1ccc(C(=O)C2CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1,0,0.4824605,3414 -83231,COc1cccc(CN2CCN(Cc3c(C)nn(C(C)C)c3C)CC2CCO)c1,0,0.14759357,19870 -83235,CCn1nc(C)c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.20790297,15378 -83237,CC(C)N1CCN(CC#Cc2ccccc2)CC1CCO,0,0.1610753,18871 -83258,Cc1ccc(CN2CCN(Cc3c(C)nn(C(C)C)c3C)CC2CCO)o1,0,0.18689486,16935 -83263,COCCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.18924262,16758 -83273,COCCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.09067225,22993 -83307,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCC(C)O,0,0.3464044,7263 -83356,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCCO1,0,0.10148889,22561 -83373,CCn1ccnc1CN(C)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.261873,11599 -83408,OCCOc1cccc(CN2CCC(CO)(CCOc3ccccc3)CC2)c1,1,0.2894571,9967 -83410,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)c(C)c3)N3CCC[C@@]23C1=O,1,0.243452,12774 -83450,Cc1ccc(CN2CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2CCO)o1,0,0.32113704,8319 -83457,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1,0,0.095466174,22817 -83516,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3c(c2)OCCO3)C1,0,0.31338105,8710 -83569,Cc1noc(C)c1CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.06674915,23592 -83575,Cc1ccc(-n2cc(CN(C)Cc3ncc[nH]3)c(-c3cccc(C)c3)n2)cc1,0,0.64500785,1171 -83585,C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.14255068,20176 -83652,Cc1ncc(CN2CCN(CCC(C)C)C(CCO)C2)s1,0,0.17465056,17855 -83670,COc1cc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)cc(OC)c1OC,0,0.43053484,4553 -83679,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3ccccc3C2)cc(OC)c1,0,0.25377694,12107 -83701,OCC1(Cc2ccccc2)CCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1,0,0.38534445,5862 -83755,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCC(F)(F)F,0,0.11034096,22148 -83756,CC(C)N(CCO)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.11290148,22003 -83772,CCCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1C,0,0.52904975,2584 -83778,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnccn2)CC1,0,0.13251726,20847 -83799,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC(c2ccccc2)C1,0,0.29281574,9786 -83805,COc1cccc2c1OCC(CN1CCN(Cc3ccccc3)C(CCO)C1)=C2,0,0.37712458,6143 -83812,COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1,0,0.255521,12012 -83815,C=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl,0,0.6317131,1280 -83820,CCCCCCOc1ccc(C(CC(N)=O)C(=O)O)cc1,0,0.13780275,20477 -83825,CC(/C=C1\SC(=S)N(C(C(=O)O)C(C)C)C1=O)=C\c1ccccc1,0,0.5335948,2513 -83837,NS(=O)(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.27315515,10891 -83852,Cc1ccnc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1,0,0.24849533,12455 -83853,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.13611992,20592 -83868,Cc1ccn(CC(C)C(=O)O)n1,0,0.2756441,10745 -83885,COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.11630574,21807 -83888,O=C(O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1O,0,0.27272436,10928 -83904,CCCCNC(=O)CSc1nc(O)c(Cc2ccc(OC)cc2)c(=O)[nH]1,0,0.07422901,23444 -83906,CCN(CC)Cc1oc(-c2ccccc2)cc1C(=O)O,0,0.12002966,21593 -83910,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.27952462,10517 -83917,CC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.25245306,12198 -83943,CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)cc1,0,0.25278428,12173 -83944,Cc1cc(C)nc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1,0,0.2826264,10341 -83954,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.15204918,19537 -83956,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1,0,0.13988233,20344 -83958,COc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1,1,0.34459585,7341 -83968,C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.26339504,11501 -83982,O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O,0,0.79862356,258 -83992,Cc1ccc2c(c1)Oc1ccccc1C=C2C(=O)O,0,0.37385315,6243 -83994,CCCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,1,0.17010912,18201 -84022,CC(C)C(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.67536086,913 -84026,O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S,0,0.49010506,3259 -84039,O=c1[nH]c2ccccc2c(O)c1Cc1ccccc1,0,0.56591135,2021 -84049,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.1412919,20264 -84076,C=CCc1c(NCCO)nc(C)[nH]c1=O,0,0.29169726,9842 -84081,COCCNC(=O)C(=O)NNC(=O)c1ccccc1OC,0,0.25420007,12090 -84095,CCNC(=S)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O,0,0.3692222,6420 -84104,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.31446257,8649 -84107,C=CCN=C1CC(C)(C)C(C(=O)OC)C(O)=C1C(=O)CCC,0,0.21646553,14706 -84120,COC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.3136475,8701 -84140,Cn1cnnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.116350494,21804 -84158,Cc1cc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)ccc1Cl,0,0.37316987,6273 -84170,CCS(=O)(=O)N1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.34018132,7518 -84172,CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1,0,0.27071884,11044 -84186,O=C(O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.10690748,22331 -84214,CC(C)C(C(=O)NCC1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.10918246,22213 -84243,CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O,0,0.13223775,20869 -84253,O=C(O)CCC(=O)NC(c1ccccc1)c1ccccc1,0,0.14797248,19837 -84314,O=C(O)/C=C/C(=O)N1CCc2ccccc21,0,0.17068836,18165 -84315,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1,0,0.51383334,2850 -84345,Cc1nnc(SCC(=O)O)s1,0,0.09219297,22937 -84347,O=C(CCCl)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.71225965,667 -84354,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N=NN(C)C)cc2)cc1,0,0.35188124,7057 -84374,Cc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1,0,0.5731163,1910 -84381,CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C,0,0.128749,21090 -84384,Cc1ccc(NCc2nnc(SCC(=O)O)n2-c2ccc(C)cc2)cc1,0,0.102855146,22505 -84386,COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1NC(C)=O,0,0.11869556,21658 -84388,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)s1,0,0.3563931,6873 -84390,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(C(F)(F)F)ccc1Cl,0,0.16439077,18655 -84424,CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O,0,0.46115217,3844 -84432,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(O)cc1,0,0.3828279,5943 -84495,Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1,0,0.49595907,3153 -84503,COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC,0,0.18491,17081 -84522,Cc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.13050298,20973 -84540,Cc1nn(C)cc1-c1cc(C(=O)O)c2ccccc2n1,0,0.2164455,14707 -84544,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.39114076,5680 -84552,C=CCc1c(C)[nH]c(=O)[nH]c1=O,0,0.21746947,14636 -84558,CCOCCc1c(O)nc(SCCOc2ccc(C)c(C)c2)[nH]c1=O,0,0.2837014,10290 -84572,COc1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1,0,0.29360014,9746 -84577,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.23386076,13471 -84601,Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(C)C)cc2c1,0,0.373078,6275 -84602,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,0,0.44156936,4301 -84604,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17387028,17909 -84611,CC1(C)C([N+](=O)[O-])C(c2ccccc2O)NC(c2ccccc2O)C1[N+](=O)[O-],0,0.54229784,2364 -84622,Cc1ccc2c(c1)c(N=NC(N)=O)c(O)n2C,0,0.3502336,7111 -84632,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1,0,0.33868662,7589 -84652,O=C(O)/C=C/c1cccc2c1OCCO2,0,0.3729262,6281 -84662,CC(C)CN(CC(C)C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,0,0.28925902,9979 -84665,O=C(O)CSCC(=O)N1CCCCC1,0,0.09098646,22982 -84673,Cc1cc(=O)n(CC(=O)O)c2ccccc12,0,0.20049481,15925 -84677,Cc1cc(C)nc(SCc2nnc(SCC(=O)O)n2-c2ccccc2)n1,0,0.123947926,21382 -84678,CCCc1nc2ccccc2c(=O)n1-c1ccc(O)cc1,0,0.21754572,14632 -84688,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cccc(O)c1,0,0.21474278,14837 -84708,CC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,0,0.078639254,23349 -84714,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1,0,0.18318376,17215 -84718,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1,0,0.5540083,2201 -84742,O=C(O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.1416493,20235 -84751,CCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1,0,0.22544526,14055 -84761,COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O,0,0.5021721,3047 -84806,O=C(N/N=C/c1ccc(O)cc1)Nc1cccc2nsnc12,1,0.67111903,953 -84820,COC(=O)Cn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.27606204,10717 -84835,COc1ccc(Cl)cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O,0,0.18619214,16980 -84840,O=C(O)CSc1nc2ccccc2n1-c1ccccc1,0,0.22481398,14099 -84841,O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1,0,0.24162887,12905 -84852,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.48297805,3404 -84870,O=S(=O)(Nc1ccc(Cl)cn1)c1ccccc1,0,0.40329257,5283 -84876,CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.15354656,19439 -84891,COc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC,0,0.18811037,16841 -84892,CCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.2407286,12967 -84895,COc1cccc(Nc2ccccc2C(=O)O)c1,0,0.1817825,17310 -84897,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1C,0,0.27449158,10815 -84903,CCOc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.25730765,11875 -84905,O=c1oc2ccccc2c(Nc2ccccc2O)c1[N+](=O)[O-],0,0.62894434,1308 -84907,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.2937943,9740 -84932,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.3414687,7465 -84941,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15981737,18970 -84959,CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)CC1,0,0.14200725,20216 -84967,COc1ccc(-c2csc3nc(C(C)(C)C)oc(=O)c23)cc1OC,0,0.73668325,526 -84973,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,0,0.19235939,16544 -84975,CCCNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.24973522,12376 -84983,Cc1ccc(C)c(OCCCC(=O)N2CCOCC2)c1,0,0.13603014,20594 -84999,CN(C)c1ccc(/C=N/N=C(N)N)cc1[N+](=O)[O-],0,0.49768806,3120 -85001,Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.6914993,801 -85008,O=[N+]([O-])c1cccc(/C=C/c2ccncc2)c1,0,0.5657059,2027 -85015,C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc(C)c(C)c2c1=O,0,0.39864066,5436 -85063,N#Cc1ccc(C(=O)Nc2cccc3cccnc23)c(F)c1,0,0.4772901,3514 -85072,COc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1OC,0,0.1837478,17168 -85079,CC(C)(C)C(=O)COC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.1121912,22044 -85083,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1,0,0.36183617,6681 -85092,CCN1CCN(c2ccc(N)cc2)CC1,0,0.26956204,11111 -85097,COc1ccccc1NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.40231526,5318 -85102,O=C(NCC1CCCO1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.11467176,21903 -85128,O=C(CCCOc1ccccc1)NCCc1ccccc1,0,0.16900408,18294 -85131,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccncc1,0,0.33348796,7801 -85141,COc1ccccc1N1CCN(/N=C/C=C\c2ccccc2[N+](=O)[O-])CC1,0,0.41935673,4859 -85142,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.16199693,18808 -85152,CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.29500785,9671 -85156,O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1,0,0.20040631,15934 -85162,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccn1,0,0.31240425,8767 -85163,NNC(=O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.55669534,2154 -85190,COc1cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O,0,0.50274646,3036 -85202,Cc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)CC1,0,0.23709181,13246 -85218,CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12,0,0.56802815,1976 -85224,CC(=O)Nc1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1,0,0.2939728,9724 -85232,O=C(O)CCC(=O)Nc1cccc2cccnc12,0,0.29784405,9524 -85248,Cc1c(Cl)cccc1NC(=O)NCc1ccncc1,0,0.2730574,10899 -85250,COC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.24884309,12431 -85253,COc1ccc(/C=C(\C#N)C(=O)NCc2cccnc2)cc1OC,0,0.48909515,3281 -85254,O=Cc1c(N2CCCCC2)nc2ccccn2c1=O,0,0.40754905,5158 -85277,O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.19804643,16113 -85278,COc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1,0,0.4429688,4267 -85294,CC(=O)Nc1c(Nc2ccccc2)c2ccccc2oc1=O,0,0.41655335,4931 -85310,CC(C)c1ccc(/C=N/NC(=O)CC(=O)NCc2ccccc2)cc1,0,0.21580656,14762 -85323,CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.39339784,5612 -85373,CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1,0,0.8740841,95 -85383,COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24707723,12543 -85410,Cc1ccc(O)c(C(=O)CC(=O)c2ccccc2Cl)c1,0,0.4066722,5183 -85433,COC(=O)c1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,0,0.49547923,3168 -85467,O=C(Nc1ccccc1F)c1cnccn1,0,0.2469021,12555 -85480,O=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.31670395,8543 -85487,O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c2nonc12,0,0.35356793,6987 -85499,Cc1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.5289214,2587 -85507,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2OC)c1C,0,0.4091434,5113 -85524,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C)c1,0,0.21512331,14800 -85546,Cc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1,0,0.29339093,9765 -85561,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.33818617,7606 -85562,CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)N(C)C1=S,0,0.6201489,1395 -85565,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1,0,0.059300788,23703 -85571,CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C\c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-],0,0.35130012,7084 -85589,Cc1ccc(C(=O)N(CC#N)CC#N)cc1C,0,0.24885277,12429 -85615,CCC(C)n1c(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.2117573,15042 -85616,CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1,0,0.2382269,13158 -85627,Cc1cccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)c1,0,0.47312102,3583 -85636,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1,0,0.37017146,6395 -85646,COc1ccc(Nc2nnc(C)c(=O)[nH]2)c(OC)c1,0,0.30711153,9020 -85660,CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.3963179,5512 -85667,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.13122511,20927 -85711,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3cccc(C)c3)cc2c1,0,0.5798508,1827 -85713,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)cc2c1,0,0.36206296,6668 -85717,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)o1,0,0.20013756,15964 -85727,C=CCc1ccc(OCCCCOc2ccc(C(=O)O)cc2)c(OC)c1,0,0.22430728,14135 -85733,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.3851661,5874 -85745,Cc1cccc(-c2cc3nc(C)cc(C)n3n2)c1,0,0.5161603,2799 -85752,Cc1cc(C)n(-c2nc3ccccc3s2)n1,0,0.3179809,8475 -85759,CC(C)CCN(CCC(C)C)C(CO)(CO)CO,0,0.3244632,8182 -85774,CCN(c1ccccc1)P(=O)(Nc1ccccc1)Nc1ccccc1,0,0.40365034,5274 -85775,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(F)cc3)c2c1,0,0.4083207,5136 -85783,CCc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1,0,0.5209394,2719 -85785,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.15356019,19438 -85789,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1,0,0.12663965,21226 -85797,O=C(O)CSc1nc2ccccc2s1,0,0.15323439,19463 -85802,CC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O,0,0.17816724,17575 -85806,CCCn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.5155496,2818 -85827,COc1cccc2c1OCC(C(=O)O)C2,0,0.23281543,13555 -85851,COc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.113195,21986 -85861,Cc1cc(C(=O)NCCN2CCOCC2)ccc1[N+](=O)[O-],0,0.23746294,13207 -85862,CCC(=O)Nc1ccc(Br)cn1,0,0.2618271,11603 -85864,O=[N+]([O-])c1ccccc1-n1cnc2ccccc21,0,0.47772488,3507 -85870,CCCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.17441258,17874 -85876,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)cc(OC)c1O,0,0.52415,2675 -85877,COc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)cc1,0,0.22147372,14350 -85886,CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccc2)ccc1O,0,0.3750624,6212 -85931,Nc1cccc(-c2ccc(CO)o2)c1,0,0.42241493,4775 -85935,COc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.16690779,18458 -85936,CC(NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.3412554,7475 -85939,O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.39472407,5563 -85942,COc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.3448824,7327 -85969,COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.26232073,11568 -85976,CC1CCCCN1C(=O)Nc1ccccc1Cl,0,0.18820895,16831 -85990,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Br)cn1,0,0.8209929,191 -86001,O=C1CC(N2CCc3ccccc32)C(=O)N1c1ccc(F)cc1,0,0.36596522,6545 -86006,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.24567862,12640 -86007,COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1,0,0.23053174,13701 -86013,COc1ccc(C2=NOC(CNC(N)=S)C2)cc1,0,0.3128078,8740 -86026,Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)no1,0,0.36719924,6497 -86059,Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(C)c1,0,0.3550401,6932 -86062,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1,0,0.29627123,9611 -86069,Cn1cccc1-c1cc(C(=O)N/N=C/c2cccc(O)c2)[nH]n1,0,0.42871547,4589 -86071,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.45793036,3921 -86090,Cc1ccc(C(=O)NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.2454167,12655 -86101,CCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.16330272,18723 -86104,CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.14532092,20009 -86107,N#C/C(=C/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1,0,0.3048122,9136 -86116,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.5565479,2159 -86124,S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.3435341,7374 -86129,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccco1,0,0.26559025,11354 -86137,O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,0,0.43763962,4397 -86139,CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.092827305,22921 -86141,O=Cc1cccn1-c1ccc(O)cc1,0,0.5553406,2177 -86143,Cc1ccc2nc(Nc3ncc4c(n3)CC(C)(C)CC4=O)nc(C)c2c1,0,0.5006412,3070 -86151,COc1ccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c(OC)c1OC,0,0.4052938,5229 -86165,CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C,0,0.38396698,5912 -86174,Cc1nccn1-c1ccc(C=O)cc1,0,0.55142444,2237 -86183,CCNC(=O)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.6517551,1107 -86190,COc1cccc(Cn2cccc(NC(=O)Nc3ccccc3C)c2=O)c1,0,0.3187437,8442 -86196,Cc1ncc([N+](=O)[O-])n1Cc1ccccc1F,0,0.29238605,9808 -86203,O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccsc1,0,0.5505814,2250 -86206,Cc1cccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)c1,0,0.37842512,6094 -86211,S=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12,1,0.5836944,1788 -86212,O=C(O)Cn1nnc2ccccc21,0,0.120318174,21579 -86215,CCc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CCCC3,0,0.39855918,5442 -86218,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCCC1,0,0.41172856,5062 -86221,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.16995116,18210 -86230,CCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.24676012,12566 -86239,CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.22279856,14247 -86243,CN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S,0,0.8169182,207 -86254,NNC(=O)CCc1nc2ccc(O)cc2[nH]1,0,0.29085433,9884 -86261,CCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1C(C)C,0,0.24188448,12888 -86269,Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.4217709,4795 -86273,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14872636,19786 -86285,Cc1cccc(NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.32425648,8191 -86304,CCC(CC)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.22136387,14354 -86383,COc1ccccc1Cn1cccc1C=O,0,0.29999375,9392 -86386,COc1cccc(C(=O)Nc2ccccc2F)c1,0,0.31681135,8536 -86392,COc1ccccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14753087,19873 -86395,O=C(Nc1ccncc1)c1ccc2ccccc2c1,0,0.37155443,6334 -86421,O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1,0,0.14000882,20334 -86437,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)cc1,0,0.24218886,12873 -86438,N#Cc1ccsc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.46186498,3829 -86439,CCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1,0,0.24132445,12924 -86448,Cc1ccc(-c2nnn(C/C(N)=N/O)n2)cc1,0,0.15195188,19545 -86469,COc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.27235445,10951 -86477,NC1=NS(=O)(=O)NC1c1cccc(F)c1,0,0.1290646,21074 -86479,CC1Cc2ccccc2N1C(=O)CSc1nccc(=O)[nH]1,0,0.08850424,23053 -86494,COc1cc(OC)c(OC)cc1/C=C/c1cc(C(F)(F)F)[nH]c(=O)n1,1,0.8771611,85 -86523,O=C(NCc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1,0,0.20566326,15548 -86528,Cc1ccc2c(Cl)c(C(=O)Nc3nn[nH]n3)sc2c1,0,0.3683058,6456 -86545,CC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.3557964,6900 -86554,CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O,1,0.8554162,125 -86555,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.1266829,21223 -86558,Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1,0,0.57921165,1836 -86565,CC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1,0,0.41223228,5045 -86570,CCC(CO)NCc1sccc1C,0,0.22297706,14231 -86577,CN(C)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.23344217,13500 -86591,COc1ccccc1CN1CCNC(=O)C1CC(=O)O,0,0.11937713,21623 -86612,COc1ccccc1-n1cccc1C=O,0,0.47313982,3582 -86633,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,0,0.42620328,4663 -86641,O=C(COc1ccc(C(=S)N2CCOCC2)cc1Cl)Nc1ccccc1Cl,0,0.27867857,10562 -86662,Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.1670815,18449 -86693,CC1=Nc2cc(Cl)ccc2Oc2ccccc21,0,0.65623915,1072 -86702,COC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.06529694,23618 -86748,N#Cc1nc(-c2ccccc2)oc1NCCCn1ccnc1,0,0.22625579,14000 -86752,Cc1ccc(NC(=O)c2cccs2)cc1[N+](=O)[O-],0,0.3396348,7549 -86810,Cc1nn(-c2ccccc2)c(C)c1CN,0,0.25696263,11906 -86812,CCn1nnnc1NC(=O)c1cccc(OC)c1,0,0.2824544,10354 -86819,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.20371439,15693 -86820,CCc1ccc(OC)c(-c2csc(N)n2)c1,0,0.43719932,4411 -86828,COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)n4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.50283056,3032 -86829,O=C(CC1SCCNC1=O)Nc1ccc(Cl)cc1,0,0.1810256,17375 -86861,O=C(NCCc1cccs1)c1ccc(Cl)c(Cl)c1,0,0.32087314,8334 -86868,Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2c1,0,0.48818853,3300 -86878,COc1ccc(-c2csc(N(C)C(=O)c3cccs3)n2)cc1,0,0.54197705,2372 -86896,CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,0,0.914801,43 -86899,COc1ccc(Cn2nnnc2CN2CCC(O)(c3ccccc3F)CC2)cc1,0,0.29760894,9544 -86951,CCn1nnnc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1,0,0.44369212,4248 -86952,CCn1nnnc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.44509208,4204 -86954,O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCOCC1,0,0.28738087,10082 -86982,COc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.2949327,9674 -86992,COc1ccc2c3c([nH]c2c1)C1(NCC3)C(=O)Nc2ccccc21,0,0.7466498,472 -87004,CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.3877388,5778 -87012,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.15216872,19527 -87016,COc1ccc(Cc2nc(-c3cccnc3)no2)cc1OC,0,0.2115954,15052 -87031,CCN1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.14255758,20175 -87041,CCN1CCCC1CNC(=O)C(=O)NC(C)C,0,0.26079708,11658 -87052,COc1cc(C2NC(=O)NC(C)=C2C(C)=O)cc(OC)c1OC,0,0.4865362,3335 -87059,Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.51242065,2875 -87085,Clc1ccc(CNc2ccccn2)cc1,0,0.35752806,6837 -87087,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccn1,0,0.41931927,4860 -87104,CN(C)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1,0,0.49571827,3160 -87147,CC(C)(C)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.2286576,13842 -87153,Cc1cccn2cc(-c3cccc(NC(=O)c4cccs4)c3)nc12,0,0.46522355,3761 -87160,S=c1[nH]nc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.33180922,7878 -87172,O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1F,0,0.10179421,22544 -87189,Cc1sc(NC(=O)CSc2nnnn2C)c(C#N)c1C,0,0.41190255,5056 -87198,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)cc1,0,0.20994297,15220 -87224,Cn1c(SCc2ccccn2)nnc1-c1ccccc1,0,0.1979096,16124 -87239,Cc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.09996373,22625 -87249,COc1cccc(OC)c1Nc1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.2743159,10825 -87253,Nc1c(Cl)ncnc1N1CCCC1,0,0.28414258,10268 -87254,Cc1cccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)c1,0,0.30453834,9147 -87294,COCCn1nnnc1C(CC(C)C)N1CCN(c2nc3ccccc3s2)CC1,0,0.2812967,10419 -87300,Cn1cc(Br)c(C(=O)n2cc(Br)cn2)n1,0,0.18822138,16828 -87310,CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12,0,0.43744427,4408 -87311,CN(C)C(=O)Oc1ccnc2cc(Cl)ccc12,0,0.37071994,6373 -87315,COc1ccc2oc(=O)c(C(=O)N3CCCC3)cc2c1,0,0.2659056,11331 -87318,O=C(c1ccccc1Cl)N1CCn2c1nc1ccccc12,0,0.26564345,11349 -87322,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1cc(C)on1,0,0.22064842,14400 -87327,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.4538336,4021 -87330,COc1ccc(CCn2c(C)nc3ccccc3c2=O)cc1OC,0,0.39555448,5525 -87336,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.21955663,14490 -87347,COCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O,0,0.32104847,8325 -87350,Fc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.71391255,654 -87352,O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1,0,0.46723062,3718 -87360,O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.31049117,8856 -87361,N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1,0,0.380235,6036 -87372,NC(=O)N/N=C/C=C/c1ccccc1,0,0.37007156,6398 -87376,CC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1,0,0.32192183,8292 -87386,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1,0,0.35361603,6985 -87443,COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2F)c1C,0,0.29218802,9818 -87444,N#Cc1ccccc1NC(=O)Nc1ccccc1,0,0.31191045,8789 -87447,COc1ccc(CNc2ccc(C)c(C)c2)cc1,0,0.43685874,4422 -87448,CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccccc1C,0,0.25495443,12047 -87451,O=C(CSc1nnnn1C1CCCCC1)Nc1ccc(F)cc1,0,0.13012901,21005 -87454,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1cnccn1,0,0.25716233,11890 -87480,O=C(c1ccccc1[N+](=O)[O-])n1cnc2ccccc21,0,0.4602325,3866 -87482,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,0,0.44100887,4314 -87489,O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.82447445,184 -87492,COC(=O)CNC(=O)c1cc(OC)cc(OC)c1,0,0.17372996,17915 -87493,CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.37131345,6348 -87494,O=C(CC(=O)N/N=C\c1ccc(F)cc1)NCCc1ccccc1,0,0.18342891,17197 -87495,CCOC(=O)c1sc(Nc2ccc(OCC)cc2)nc1C,0,0.4158748,4949 -87498,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.09516906,22828 -87512,COc1ccc(CCNC(=O)Cc2cccs2)cc1OC,0,0.25877076,11794 -87547,COc1ccc(Cl)cc1N1C(=N)SCC1=O,0,0.34018523,7517 -87553,Cc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.3950185,5553 -87569,CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1,0,0.24115263,12935 -87591,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1Cl,0,0.34938058,7142 -87595,CC(C)(C)C(=O)N1CCn2c1nc1ccccc12,0,0.1137886,21952 -87601,CC1CN(c2ccccc2)NC1=O,0,0.16227333,18790 -87635,C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1,0,0.6083679,1531 -87663,CCNC(=O)C(=O)NCc1ccncc1,0,0.1595855,18984 -87711,CCc1c(C)nc2c(C)cccc2c1SCCC#N,0,0.6155171,1456 -87725,CC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C,0,0.41755334,4904 -87729,Cc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.41909638,4866 -87736,CCOc1cc(/C=N/OC(C)=O)ccc1OCc1ccccc1,0,0.37911698,6075 -87744,CC(C)(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.22893682,13818 -87764,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC(C)C)c(OC)c1,0,0.09614864,22796 -87771,COc1ccccc1CNc1ccccc1F,0,0.2763707,10704 -87791,C=CCNC(=O)C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.24255036,12847 -87796,COc1ccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC,0,0.22148484,14348 -87807,C=CCc1c(C)nc2c(OC)cccc2c1Cl,0,0.5283208,2597 -87814,COCC(=O)NC1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1,0,0.095267154,22825 -87815,O=C1C(=O)N(c2ccccc2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.33131704,7897 -87823,CCc1cc(C(=O)OC)c(NC(=O)CC2SC(=NC)N(C)C2=O)s1,0,0.18838714,16817 -87827,O=CN(c1ccccc1)c1ccc2ccccc2c1,0,0.591022,1706 -87828,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.34468538,7335 -87830,O=C(c1ccc(F)cc1)N1CCC(n2nnc3ccccc32)CC1,0,0.18701649,16926 -87841,COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O,0,0.23346704,13499 -87866,Cc1ccc(NC(=O)c2ccc(F)cc2)nc1,0,0.39896125,5429 -87884,C=CCOc1ccc(-c2n[nH]c(=S)o2)cc1,0,0.22783569,13893 -87890,CC(=O)Nc1ccc(-c2ccnc(-c3ccc(NC(C)=O)cc3)n2)cc1,0,0.3094136,8915 -87897,COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c(OC)c1,0,0.34244007,7419 -87899,CN(C)c1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1,1,0.36186504,6678 -87909,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1,0,0.23360848,13484 -87921,COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1,0,0.36680442,6510 -87931,CC(=O)NC1=NN(C(C)=O)C(c2ccc(C)cc2)S1,0,0.19225368,16549 -87960,CC(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.13291368,20813 -87977,COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.43355915,4488 -87987,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Br)cc1Cl,0,0.25997487,11718 -87990,COc1ccc(CC(=O)NNC(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1,0,0.11192537,22067 -87998,O=C(COc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.17605302,17741 -88001,CC(=O)Nc1ccc(OCC(O)Cn2ccnc2C)cc1,0,0.17591998,17749 -88028,CSc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.43233272,4521 -88038,CCOC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.48309353,3401 -88045,CC1CC(CN)CC(CO)C1,0,0.36744377,6484 -88046,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C,0,0.39242724,5646 -88047,Cc1cc(C)n(CC(O)COc2c(C)cccc2C)n1,0,0.2777083,10627 -88066,CC(C)(C)c1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.41906756,4867 -88083,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1,0,0.19143583,16608 -88091,COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,0,0.22042353,14419 -88099,CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.2765728,10695 -88104,CCN(CC)c1c([N+](=O)[O-])c(=O)oc2ccccc12,0,0.6634,1008 -88117,Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.2693317,11122 -88119,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)cc2)n1,0,0.24649212,12585 -88126,Cc1sc(NC(=O)Nc2ccccc2)c(C(N)=O)c1C,0,0.39070934,5688 -88128,S=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.5079979,2943 -88139,CC(=O)N1CCOCCOCCN(C(C)=O)CCOCCOCC1,0,0.182483,17262 -88152,COCCNC(=S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.17802727,17584 -88171,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cnccn1,0,0.64728004,1149 -88175,O=C(Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1)c1ccco1,0,0.3921242,5659 -88184,CCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F,0,0.3302853,7933 -88198,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1,0,0.11229132,22037 -88200,Cc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1Cl,0,0.1562262,19222 -88203,CC1=CC(C)(C)N(C(=O)CCl)c2ccccc21,0,0.9356352,28 -88244,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.40692648,5176 -88256,Cc1cccc(C)c1NC(=S)NCc1ccccc1,0,0.37155,6335 -88257,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,0,0.6438549,1178 -88259,CC(C)NC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.4128603,5032 -88275,COc1ccccc1/C=C/C=N/n1c(C)nnc1C,0,0.4710276,3631 -88289,Cc1nc(C)c(-c2csc(N)n2)s1,0,0.4155634,4960 -88305,CCCn1c(C(=O)c2ccc(OC)cc2)nc2ccccc21,0,0.48854494,3290 -88309,Clc1ccc(-c2ncc3ccccn23)cc1,0,0.44313118,4260 -88311,O=C(NCc1cccs1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.14085336,20289 -88315,CC(=O)c1ccccc1OCCOCCOCCOc1ccccc1C(C)=O,0,0.1523494,19522 -88347,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccccc2)cc1,0,0.19102207,16644 -88351,Brc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.31217852,8777 -88362,CCN(CC)c1ccc(N2C(=O)CSC2=S)cc1,0,0.45816144,3913 -88363,CC(C)(C)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1,0,0.58598274,1766 -88373,COc1ccc(OCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1,0,0.36240384,6656 -88386,O=C(CSCc1cc(=O)[nH][nH]1)Nc1ccc(F)cc1,0,0.09094106,22986 -88388,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)s2)cc1,0,0.31854233,8453 -88393,CC(C)(C)c1cc(-c2ccccc2)n[nH]1,0,0.27035064,11065 -88409,CC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.21789601,14605 -88411,CC(C)=CC(=O)Nc1nnc(-c2ccccc2C)s1,0,0.48261377,3410 -88420,COc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1,0,0.3890196,5730 -88429,COC(=O)c1cn(C(=O)c2cccc(C)c2)c2ccccc12,0,0.4272721,4635 -88442,COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c1,0,0.5941,1672 -88450,Cc1ccc(NC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.3468852,7235 -88465,CCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1,0,0.14771192,19862 -88468,COc1cccc(C(=O)N2CCOCC2)c1OC,0,0.15719879,19150 -88499,O=C(NCCCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.22014955,14444 -88510,CCN(CC)CCCNC(=S)Nc1ccc(Br)cc1,0,0.357982,6821 -88517,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3cccc(OC)c3)C2=O)cc1,0,0.33391994,7782 -88539,Cc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c(C)c1,0,0.203225,15737 -88547,CCCOc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1,0,0.20861082,15323 -88550,C#CCNc1cc(-c2ccccc2)nc2ncnn12,0,0.30009508,9383 -88566,COC(=O)CSc1nc2cc3c(cc2cc1C)OCO3,0,0.23050433,13705 -88579,O=Cc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.17961958,17473 -88589,CC1CCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07754116,23380 -88592,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)c(C)c1,0,0.15279448,19493 -88604,O=C(NCCCO)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.17092153,18148 -88607,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.4882781,3296 -88631,CC(C)CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.20872168,15310 -88645,CCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.08116154,23275 -88667,Cc1ccc(OCCC(=O)Nc2ccc(C)c(F)c2)cc1,0,0.25416481,12092 -88679,OCCCNc1c2c(nc3cc(-c4ccc(Cl)cc4)nn13)CCC2,0,0.53500223,2485 -88703,CC(C)CCNC(=O)C(c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.031016912,23837 -88708,CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.4662812,3735 -88729,COc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1,0,0.596627,1645 -88737,CN1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1,0,0.20253365,15785 -88779,CC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.24855724,12453 -88785,CCCC(C)NC(=O)Cc1ccccc1,0,0.2365721,13289 -88805,CCC1(C)Cc2ccccc2C(=S)N1,0,0.22674556,13962 -88816,Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Br)cc1,0,0.58883125,1734 -88824,Nn1c(Cc2ccccc2)n[nH]c1=S,0,0.2242094,14146 -88869,COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.31013596,8876 -88883,CCn1c2ccccc2c(=O)c2ccccc21,1,0.5468115,2303 -88889,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1,0,0.068982065,23547 -88894,Cc1cccc(OCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.31624678,8567 -88901,COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC,1,0.87712485,86 -88906,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.22699969,13950 -88925,CCC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.1442455,20065 -88926,Cc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N2CCOCC2)n1,0,0.28956863,9962 -88945,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1OC,0,0.19616662,16248 -88950,COc1cc(N)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.8091327,229 -88954,COc1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1,0,0.5313111,2554 -88979,Cc1ccc(-n2c(CCc3nc4ccccc4[nH]3)n[nH]c2=S)cc1,0,0.28482068,10228 -89028,O=C(N/N=C/c1ccc(Br)s1)c1cccnc1,0,0.59610766,1649 -89031,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.12637657,21239 -89033,O=C(O)c1cc2ncc(-c3[nH]ncc3[N+](=O)[O-])cn2n1,0,0.22582361,14032 -89040,CC(C)n1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17356585,17933 -89044,CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1,0,0.3469356,7230 -89073,COc1ccc(NC(=O)N2CCN(c3nc4ccccc4n3C(C)C)CC2)cc1,0,0.44274753,4273 -89081,CC(=O)CC1(OC(C)=O)C(=O)N(C)c2ccccc21,0,0.17129552,18124 -89090,CC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2,0,0.36364317,6615 -89103,COC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1,0,0.45164162,4067 -89106,CC(Oc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.15943879,18994 -89113,CCOC(=O)c1c(N)sc(C(=O)N(CC)CC)c1C,0,0.23241422,13581 -89114,Cc1ccc(SC(C)C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.17505604,17810 -89121,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.23489448,13408 -89128,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1,0,0.22448859,14121 -89154,COc1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.3050651,9124 -89156,Fc1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1,0,0.32562086,8136 -89157,CCCCn1c(SCC(=O)N(C)C)nnc1-c1ccncc1,0,0.16778252,18378 -89175,O=C(COC(=O)C1=Cc2ccccc2OC1)NCc1ccco1,0,0.22525969,14070 -89177,Cc1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.082424186,23236 -89183,O=C(Nc1ccccc1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.24882004,12432 -89204,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1)c1ccc(F)cc1,0,0.11068874,22126 -89224,OCCN(CCO)c1nc2ccccc2[nH]1,0,0.2550963,12042 -89263,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)cc1,0,0.2545844,12070 -89266,O=c1oc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-],0,0.5127579,2867 -89302,CCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.47561088,3537 -89304,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccco1,0,0.16270587,18764 -89309,CC(C)(C)Nc1c(-c2cccs2)nc2ccccn12,0,0.35340863,6993 -89314,Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1,0,0.20968466,15242 -89315,Cc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.45711318,3943 -89337,COc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1,0,0.54005086,2399 -89340,CCN(CC)C(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.21201947,15025 -89369,O=C(Nc1cccc2ccccc12)NC1CCS(=O)(=O)C1,0,0.26093712,11651 -89375,COc1ccc(NC(=O)N2CCC(n3cnc4ccccc43)CC2)cc1,0,0.335224,7724 -89403,C=C1N(c2cccc(Cl)c2)C(=O)OC1(C)C,0,0.26449943,11418 -89442,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1,0,0.36880866,6435 -89452,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.45793036,3922 -89462,CCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1,0,0.17904912,17516 -89501,CC(=O)c1cn(CCCOc2ccccc2)c2ccccc12,0,0.33205396,7867 -89511,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Cl)cc1Cl,0,0.11965264,21611 -89538,O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.6559596,1076 -89552,COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c1,0,0.41116008,5072 -89564,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1,0,0.06769331,23578 -89569,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.13918559,20392 -89572,COCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.27334568,10879 -89598,COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1OC,0,0.44082654,4318 -89616,CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1,0,0.4798674,3461 -89636,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1ccccn1,0,0.32711124,8061 -89644,O=C(c1ccccc1)c1ccc(OCCO)cc1,0,0.3318283,7875 -89687,O=C(CCc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.39738187,5483 -89722,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(NC(C)=O)C1=O,0,0.3318134,7876 -89745,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1,0,0.23132533,13647 -89750,COc1ccccc1CC(=O)NNC(=O)c1cccs1,0,0.20862941,15320 -89766,CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.3674378,6485 -89767,CCOC(=O)c1cnc2c(-c3ccccc3OC)c(C)nn2c1C,0,0.47985893,3462 -89775,CCOc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCO2)cc1,0,0.124717385,21339 -89785,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.12925123,21058 -89787,CCN(CC)C(=S)Nc1ccc(C(=O)OC)cc1,0,0.30070356,9353 -89821,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1,0,0.54769236,2294 -89844,Fc1ccc(-c2ccc(Nc3cccc(F)c3)nn2)cc1,0,0.2729098,10909 -89869,Nc1cc(-c2ccc(Br)cc2)nn1Cc1ccccc1,0,0.5219239,2709 -89896,CC(=O)OC(COc1ccccc1)Cn1cnc2ccccc21,0,0.22798407,13884 -89944,CCC(c1nnnn1CCOC)N1CCN(c2nc3ccccc3s2)CC1,0,0.31075668,8844 -89948,CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.2535864,12122 -89951,COCCNC(=O)C(OC(=O)c1nsc(Cl)c1Cl)C(C)C,0,0.13552164,20624 -89955,O=C(COc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.105219536,22404 -89964,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc([N+](=O)[O-])c1,0,0.30743307,9004 -89973,O=C(Nc1ccc(F)cc1F)N1CCC(c2nc3ccccc3o2)CC1,0,0.29708263,9571 -89977,O=S1(=O)CC(O)C(NCCO)C1,0,0.25501725,12045 -89986,COc1cccc(C(=O)NCC2(c3ccccc3)CCCC2)c1,0,0.25014594,12345 -90011,Cc1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1,0,0.2525333,12192 -90016,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1ccccn1)c1ccc(F)cc1,0,0.18855555,16807 -90017,Cc1cc(C)cc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.27273488,10926 -90021,CC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.21762563,14624 -90067,O=[N+]([O-])c1cc(Cl)ccc1N1CCCC1,0,0.23952554,13051 -90079,CCOCCCNc1nc(C)nc2c1nnn2Cc1c(F)cccc1Cl,0,0.33850247,7599 -90080,Clc1ccc(-c2ncc3ccccn23)c(Cl)c1,0,0.504749,3006 -90085,CCOc1ccc(NC(=O)CN2CCC(n3cnc4cc(F)ccc43)CC2)cc1,0,0.276687,10689 -90103,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,0,0.17456071,17862 -90115,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2C)no1,0,0.22119948,14367 -90118,Clc1cccc(Nc2nc(-c3ccncc3)cs2)c1,1,0.51726437,2779 -90127,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.52587795,2637 -90142,COc1ccc(C(=O)Nc2ccncc2)c(OC)c1,0,0.3390434,7576 -90207,COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1,0,0.57441014,1896 -90222,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccccc4N)n3)CC2)cc1,0,0.18705736,16920 -90240,Cc1nn(C)cc1-c1csc(N)n1,0,0.25175643,12251 -90247,O=Cc1ccc(-c2ccc(F)cc2)o1,0,0.48603925,3346 -90252,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.49950233,3091 -90267,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.14291371,20151 -90271,C=CCn1c(-c2ccccc2OCC)n[nH]c1=S,0,0.15196112,19542 -90278,Nc1[nH]ncc1-c1ccc(Cl)cc1,0,0.29013574,9926 -90281,CCC(=NCCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O,0,0.23736462,13217 -90286,Nc1nc(-c2ccc3c(c2)CCO3)cs1,0,0.42217657,4780 -90290,CCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1C,0,0.21164127,15051 -90308,CCN(CC)C(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.14621162,19956 -90320,CCCOc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.14394926,20082 -90331,CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.073632576,23459 -90340,Cc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C,0,0.19611526,16254 -90347,CCCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.2194038,14503 -90354,COc1cc(C(=O)NCCCNc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1OC,0,0.7905949,289 -90366,Cn1cccc1-c1nc2ccccc2n1C,0,0.3285743,8004 -90411,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1cc(C)cc(C)c1,0,0.23682846,13267 -90412,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.14319614,20121 -90418,CC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O,0,0.22618963,14007 -90423,CC(C(=O)NC(C)(C)C)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F,0,0.13537581,20631 -90445,COc1ccccc1N(CC(O)Cn1nc(C)cc1C)S(=O)(=O)c1ccccc1,0,0.5067512,2965 -90471,Cc1ccc(-c2nnc(SCCC(=O)N3CCOCC3)o2)cc1,0,0.027290393,23838 -90485,CCCCNC(=O)CSc1nc(CCC)nc2ccccc12,0,0.16939747,18254 -90486,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1cccc(C)c1,0,0.3846373,5891 -90490,Cc1cccnc1NC(=O)C1COc2ccccc2O1,0,0.18485446,17087 -90507,c1ccc(-c2cc(-c3ccccc3)on2)cc1,0,0.54715306,2298 -90519,CCc1ccc2nc(N=C(N)N)nc(C)c2c1,0,0.42169413,4797 -90540,COc1ccc(NC(=S)Nc2ccccc2)c(OC)c1,0,0.37381855,6244 -90566,CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1,0,0.2961959,9615 -90587,COC(=O)Cn1c(=O)c(C)nc2ccccc21,0,0.17727627,17647 -90592,C=CCn1cc(F)c(=O)n(CC=C)c1=O,0,0.2643553,11434 -90597,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,0,0.6981133,756 -90619,COc1c(C)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,0,0.5325361,2532 -90622,CC(Sc1nc(NC(C)(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1,0,0.25916165,11770 -90661,O=C(NCCCc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.35548198,6911 -90665,CCC(C)(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1,0,0.19566257,16290 -90695,COc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1Cl,0,0.2719462,10976 -90703,CCOc1cc(OCC)cc(C(=O)NCCCN2CCOCC2)c1,0,0.26475626,11401 -90712,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccccc1,0,0.14318946,20122 -90713,C=COCCNC(=S)N1CCOCCOCCN(C(=S)NCCOC=C)CCOCCOCC1,0,0.2517039,12255 -90727,COc1ccc(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c(OC)c1,0,0.1254396,21301 -90728,CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,1,0.2551547,12035 -90733,COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1,0,0.09309375,22914 -90737,COC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.21224609,15006 -90748,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1,0,0.095386,22820 -90751,COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccc(C)cc4)c3=O)CC2)cc1,0,0.28474006,10238 -90769,COc1ccc(N(CCC#N)C(=O)/C(C#N)=C/c2cccs2)cc1,0,0.5022043,3045 -90770,Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.3238685,8210 -90772,COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(O)c1,0,0.59239584,1688 -90786,COc1ccccc1N/C(N)=N/c1nc(C)cc(C)n1,0,0.4221459,4783 -90820,COC(=O)C1(CCSC)NC(c2ccccc2F)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.06378051,23637 -90855,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)[nH]c1=O,0,0.356093,6880 -90858,COCCOC(=O)CSc1ncccc1-c1nc2cc(C)c(C)cc2[nH]1,0,0.47193995,3609 -90862,CC1NC(=S)N(C2CCCCC2)C1=O,0,0.15238453,19520 -90895,Cc1cc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)no1,0,0.12886156,21087 -90899,CCCCC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.22011603,14451 -90917,CC(C)(C)NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.29579058,9636 -90934,CCOc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br,0,0.30420843,9167 -90939,CCOC(=O)C(=N/O)/C(C)=N/NC(C)=O,0,0.21116902,15093 -90961,O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1,0,0.2650382,11384 -90969,COc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(OC)cc32)cc1,0,0.68955916,811 -90974,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.15430056,19377 -91001,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1,0,0.4203706,4832 -91026,CC(C)c1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.19326676,16456 -91027,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.24345607,12773 -91032,Cc1ccsc1C(C(=O)NC(C)(C)C)N(C(=O)c1csnn1)c1ccccc1,0,0.18659993,16954 -91077,C=CCNc1nc(Nc2ccccc2F)nc(OCC)n1,0,0.30398154,9174 -91080,COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1,0,0.2570541,11899 -91081,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccccc1F,0,0.5441576,2331 -91090,NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,0,0.1512901,19587 -91097,Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N,0,0.52101886,2717 -91100,CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1C,0,0.23338413,13505 -91144,Cc1ccc2ncnc(Nc3ccccc3)c2c1,0,0.6349342,1245 -91159,CS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1,0,0.20045817,15929 -91169,C=CCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S,0,0.16731776,18425 -91181,CC(=O)Nc1ccc(N=NN2CCOCC2)cc1,0,0.23360744,13485 -91215,Cc1ccc(C(=O)CNc2cccc([N+](=O)[O-])c2)cc1,0,0.37696835,6146 -91223,C=C(C)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14188224,20222 -91231,O=C(O)Cc1csc(-c2cccc(F)c2)n1,0,0.18477856,17091 -91233,COc1cc(OC)cc(C(=O)N/N=C2/SCC(=O)N2Cc2ccco2)c1,0,0.29097965,9880 -91244,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)c(C)c1,0,0.3491719,7150 -91247,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1,0,0.15842995,19055 -91262,CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.14330886,20111 -91278,COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1OC,0,0.2921696,9820 -91285,CC1=C(C(=O)OC2CCCC2)C(c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1,0,0.4864334,3337 -91288,Cc1nnc(SCC(=O)NNC(=O)c2ccco2)n1-c1cccc(Cl)c1,0,0.082927816,23220 -91314,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(OC)cc1,0,0.35807613,6818 -91342,Cc1cc(C)nc(SCCC(=O)Nc2ccc(F)cc2)n1,0,0.24810204,12475 -91353,CCc1nnc(NC(=O)CSc2nc3cc(OC)ccc3cc2C)s1,0,0.5256986,2641 -91372,Cn1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cn1,0,0.09457945,22858 -91376,COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,0,0.3121382,8779 -91384,CC1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2C)C1,0,0.0849159,23167 -91403,CN(C)c1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.2899658,9938 -91414,CC1CN(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)CC(C)O1,0,0.26505503,11382 -91435,COc1ccccc1C(=O)NNC(=O)c1ccncc1,0,0.26921955,11131 -91450,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C(N)=O)CC2)c1,0,0.17137253,18117 -91453,CCNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1,0,0.23359293,13486 -91473,CCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21,0,0.3179038,8479 -91479,COC(=O)c1cccc(N2CCCC2=O)c1,0,0.1412961,20262 -91482,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1,0,0.536882,2451 -91487,N#CCN1CCCC(C(N)=O)C1,0,0.21030863,15180 -91514,CCOC(=O)c1ccc(-n2c(CN(CC)CC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.2215011,14344 -91515,CCCCNC(=O)c1cc2ccccc2s1,0,0.31655428,8549 -91518,CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1,0,0.27228177,10957 -91520,COc1ccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.5251803,2653 -91522,CCCCN(C)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.19235969,16543 -91540,COc1ccccc1/C=N/NC(=O)c1ccccc1Cl,0,0.69163126,800 -91552,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.19160949,16597 -91560,COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1,0,0.5976838,1638 -91564,CN1CCN(CCCNC(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.30304715,9226 -91571,CN1CCN(CCCN(Cc2cccs2)C(=S)Nc2ccc(Cl)cc2)CC1,0,0.2569374,11908 -91577,Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cccc(Cl)c2C)cc1,0,0.4107671,5081 -91591,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1,1,0.69356334,792 -91636,NC(=S)N/N=C1\CC(n2nnnc2-c2ccccc2Cl)C2COC1O2,0,0.22425164,14144 -91661,Cc1ccn2c(Nc3ccccc3C)c(-c3cccnc3)nc2c1,0,0.5602967,2094 -91667,CCOCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.20589225,15529 -91675,CCCCN(CC)CCNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.10403636,22464 -91683,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(C)C)cc1,0,0.23776653,13187 -91701,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.2139843,14897 -91705,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1OC,0,0.1556594,19255 -91709,COc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1,0,0.36196768,6673 -91710,COc1ccc(CNC(=O)CCCn2nc([N+](=O)[O-])cc2C)cc1,0,0.20974502,15233 -91777,Cc1cccc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)c1,0,0.47895777,3485 -91778,CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.38713634,5804 -91796,COc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.24025221,13001 -91805,O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1,0,0.3022467,9266 -91818,CCOC(=O)c1ccc(-n2c(CN3CCC(O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.23117682,13659 -91830,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.2605039,11677 -91840,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.1934861,16442 -91874,O=C(NCCN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1,0,0.22425394,14143 -91890,CNC(=O)C1CC(=O)N/C(=N/N=C(\C)c2ccc(F)cc2)S1,0,0.27291286,10907 -91923,CC(C)NOC(=O)c1ccc(Cl)cc1,0,0.23611724,13314 -91935,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)cc1,0,0.22828284,13863 -91950,CCOC(=O)c1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.2462951,12603 -91959,CC/C(=N/O)C(=O)c1ccc(Br)cc1,0,0.29343247,9761 -91974,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.23030755,13723 -91988,Cc1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1,0,0.6520858,1101 -92011,O=C(CCOc1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.21967387,14479 -92014,CCOC(=O)Cc1csc(NC(=O)/C=C\c2ccccc2)n1,0,0.4012745,5359 -92026,COC(CNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)OC,0,0.12730525,21191 -92033,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1,0,0.06931393,23541 -92053,COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.20089206,15888 -92094,CN1CCC(=NNC(=O)C(=O)Nc2ccccc2F)CC1,0,0.27356857,10864 -92107,Cc1cccc(N=C2NC(=O)c3cc([N+](=O)[O-])ccc32)c1,0,0.6862151,836 -92114,Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1,0,0.52537555,2648 -92119,O=C1CSC(=Nc2ccccc2)N1Cc1ccccc1,0,0.25190693,12241 -92126,Nc1cc(-c2ccccc2)nn1Cc1ccccc1,0,0.4103476,5090 -92172,CCCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.12815492,21133 -92188,O=[N+]([O-])c1cccc(-c2noc(COc3ccccc3)n2)c1,0,0.43773738,4394 -92190,CCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1,0,0.24534751,12662 -92202,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1,0,0.2495771,12391 -92246,CN(C)c1ccc(/C=N/NC(=O)CCCO)cc1,0,0.4784229,3491 -92257,COC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,0,0.31076574,8843 -92279,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.19828752,16104 -92283,CCOc1cc(/C=N\NC(=O)OC)ccc1OC(=O)c1ccco1,0,0.23659366,13288 -92288,COC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,0,0.29598582,9626 -92297,CCOC(=O)CSc1nc(C)cc2c1C(=O)OC2,0,0.25766662,11851 -92302,COc1cc(C(=O)NCc2cc(C)nc3ccccc23)cc(OC)c1OC,0,0.52183336,2713 -92310,Nc1c(N2CCCCC2)c2ccccc2oc1=O,0,0.4202011,4838 -92312,CCC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1,0,0.25613344,11963 -92314,COc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1,0,0.6529386,1098 -92321,O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.24263741,12843 -92371,Cc1c(NC(=O)CCc2ccccc2)cccc1[N+](=O)[O-],0,0.31663102,8545 -92380,O=S(=O)(NCc1ccccc1Cl)c1cccs1,0,0.2678068,11231 -92386,COC(=O)c1c(NC(=O)CSc2ccccc2N)sc(C)c1C,0,0.22434215,14130 -92389,Cc1cc2nc[nH]c2cc1[N+](=O)[O-],0,0.34290537,7402 -92398,CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.27825698,10597 -92400,CC(=O)Nc1cc2ccccc2oc1=O,0,0.29304993,9779 -92413,COc1c2ccccc2c(OC)c2ccccc12,0,0.66694486,979 -92415,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O,0,0.53785807,2431 -92421,COc1ccccc1-n1nc(C)cc1N,0,0.16458155,18632 -92429,C=CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.3174313,8503 -92442,C=CCC1C(=O)NC(=S)NC1=O,0,0.14393531,20084 -92443,O=C1c2ccccc2C(=O)C1(CO)c1ccccc1,0,0.49188346,3227 -92504,Cc1ccc(COc2ccc(/C=N/NC(=O)CN3CCCCC3)cc2)cc1,0,0.39795277,5463 -92516,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c1,0,0.10518749,22406 -92547,CCCOC(=O)C(=O)NNc1ccccc1,0,0.21337199,14936 -92573,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)oc12,0,0.4362294,4430 -92599,Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2)c(=O)c1C#N,0,0.6021666,1597 -92630,CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1OCC,0,0.14912176,19758 -92663,CCOc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.14142382,20253 -92682,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cc(C)cc(C)c2)CC1,0,0.11614427,21822 -92728,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.3943639,5579 -92733,Cc1ccsc1/C=N/NC(=O)c1ccncc1,0,0.58711183,1756 -92740,Cc1cccc(C)c1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,0,0.40717635,5166 -92746,CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.19856086,16081 -92747,COC(Cn1cc(C)c(=O)[nH]c1=O)OC,0,0.20316905,15739 -92754,CCCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(OC)cc12,0,0.6552839,1086 -92781,CN(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.1613162,18853 -92785,COc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1,0,0.40165535,5344 -92809,COCCCNC(=O)c1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12,0,0.35253903,7030 -92831,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccccc1,0,0.127106,21204 -92835,O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccccc1,0,0.25557208,12006 -92846,Cc1cccc(N2C(=O)CN(Cc3cccs3)C2=S)c1,0,0.09767267,22730 -92879,FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.65893006,1041 -92881,O=C(CCc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.26484704,11396 -92900,CCOC(=O)N/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.7334634,544 -92919,CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Br,0,0.4986575,3106 -92924,Cc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c(C)o1,0,0.7311851,553 -92958,Cc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1,1,0.46034706,3862 -92959,Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c(C)c1,0,0.55761147,2145 -92971,CCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.27008796,11079 -92977,COc1cccc2cc(C(C)=O)oc12,0,0.3005734,9359 -93013,CCCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.2747661,10798 -93022,O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1,0,0.29379767,9739 -93042,CCOC(=O)C(C(C)C)C(N)Cc1ccc(F)cc1,0,0.2760894,10715 -93093,CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2,1,0.79341793,279 -93096,CCN(C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C)c1ccc(OC)cc1,0,0.55023915,2256 -93120,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1F,0,0.34302533,7394 -93137,O=C1CC(=O)CC(c2ccccc2)C1,0,0.2198603,14468 -93167,CCOc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1OCC,0,0.22322208,14216 -93169,CCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1,0,0.43597314,4437 -93170,O=[N+]([O-])c1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.12913893,21068 -93183,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccn2)s1,0,0.3223282,8277 -93205,CN1C(=O)CSc2ccc(NC(=O)NCc3ccccc3)cc21,0,0.20424414,15651 -93206,COc1cc(OC)c(NC(=O)C(=O)CC(=O)c2ccc(C)cc2C)cc1Cl,0,0.3983162,5448 -93213,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccc(Cl)c1,0,0.2687173,11170 -93214,COCc1cc(C)nc2sc(C(=O)NCCO)c(-n3cccc3)c12,0,0.4724597,3595 -93217,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,0,0.6560227,1075 -93229,Cc1cc(C)c(C#N)c(N)n1,0,0.42413962,4713 -93294,Cc1cc(C)cc(N2C(=O)CSC2c2ccccn2)c1,0,0.34546432,7304 -93328,O=C(CCSCc1ccc(Cl)cc1)NCc1cccs1,0,0.15454985,19358 -93344,COCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2,0,0.36145455,6695 -93360,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.11323696,21980 -93399,Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.17986964,17452 -93405,COC(=O)c1cccnc1NC(=S)NC1CCCCC1,0,0.22471984,14107 -93410,COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1,0,0.5233116,2685 -93419,CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCCOC)c2=O)CCCCC4)cc1,0,0.3016316,9303 -93424,COc1ccc(-n2nc(C(=O)NCc3cc(OC)ccc3OC)c3c4ccccc4n(C)c3c2=O)cc1,0,0.28775242,10057 -93430,CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1,0,0.19766723,16144 -93470,COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1OC,0,0.5161394,2800 -93478,CCc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1,0,0.15444465,19367 -93481,CCc1cccc(C)c1NC(=S)NCC(c1cccnc1)N(C)C,0,0.318189,8468 -93487,COc1ccccc1CNC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.09876783,22675 -93495,CC(c1cccs1)N(Cc1ccco1)C(=S)Nc1ccccc1Cl,0,0.3783731,6098 -93496,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.1355998,20619 -93507,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc(F)cc1,0,0.3020534,9276 -93535,O=C1N(c2ccc(Cl)cc2)C(c2cccnc2)N2CCCN12,0,0.30082807,9343 -93566,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccccc1,0,0.18262526,17254 -93624,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.17620035,17731 -93630,COC(=O)c1ccccc1NC(=S)N1CCN(C2CCCCC2)CC1,0,0.11269049,22017 -93674,CCOc1ccc(OCC)c(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.40911865,5114 -93710,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1,0,0.14385316,20088 -93744,Cc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.21064529,15148 -93749,O=C1C=C(Nc2ccccc2)c2ccccc2C1=O,1,0.89215285,69 -93785,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c2ncccc12,0,0.56006694,2097 -93788,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CSc2ccccc2)cc1,0,0.08923083,23031 -93808,Cc1nnc(-c2ccccc2)o1,0,0.15440626,19371 -93821,O=C1c2cccnc2C(Nc2ccc(Cl)cc2)N1Cc1cccs1,0,0.3238117,8213 -93847,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(N3CCCCC3)CC2)c1,0,0.12842281,21109 -93849,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.31594065,8577 -93875,COCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12,0,0.63276404,1267 -93892,Clc1ccccc1CNc1nc2ccccc2n2cnnc12,0,0.37271047,6290 -93899,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1C,0,0.16061996,18907 -93900,COC(CNS(=O)(=O)c1cccc2nonc12)OC,0,0.10762227,22298 -93902,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1cccc(OC)c1,0,0.3217674,8300 -93905,COc1ccc2o/c(=N/NC(=O)c3cccs3)c(C(N)=O)cc2c1,0,0.4805263,3453 -93907,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.122025974,21489 -93910,CCc1ccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)cc1,0,0.2535619,12126 -93941,CCCCCCCCc1nc(SC(C)C(=O)O)n[nH]1,0,0.26798114,11220 -93944,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccc(O)cc1,0,0.31420723,8668 -93983,COc1ccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc1OC,0,0.39667216,5503 -93985,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.23899713,13084 -93986,O=C(O)CC(NC(=O)CCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.14154308,20246 -93994,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1OC,0,0.6411703,1198 -93996,O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl,0,0.30385888,9179 -94021,CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.23848134,13131 -94022,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1,0,0.23974732,13032 -94039,COc1cc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc(OC)c1OC,0,0.26106048,11648 -94046,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(C)cc2)cc1OC,0,0.32434285,8187 -94068,CCOc1ccc(C(CC(=O)O)n2cnnn2)cc1OC,0,0.097931184,22716 -94080,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccccc2OC)c1=O,0,0.13120122,20928 -94132,COc1cc(/C=C/C(=O)O)ccc1S(=O)(=O)N1CCCc2ccccc21,0,0.4831887,3400 -94148,CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)n[nH]c1=S,0,0.08406192,23191 -94163,CC(=O)OC(C)C(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.17751545,17629 -94195,O=C(CN1CCC(n2cnc3cc(F)ccc32)CC1)Nc1ccccc1Br,0,0.23181854,13619 -94201,O=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.34373912,7368 -94233,COc1ccc(C(CC(=O)O)NC(=O)Nc2ccccc2)cc1OC,0,0.11489124,21893 -94267,CS(=O)(=O)NNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.061158374,23677 -94288,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1Cl,0,0.089391336,23028 -94314,CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.15838043,19065 -94333,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.19408225,16396 -94344,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(CC(C)C)CC(C)C,0,0.20579942,15536 -94370,O=C(NCc1ccc(F)cc1)C(Cc1ccccc1)n1cccc1,0,0.17903195,17518 -94403,CCN(CC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.57187104,1926 -94407,COC(CNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21)OC,0,0.14848699,19806 -94414,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1ccncc1,0,0.41255346,5038 -94424,CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(C)SC5=NC4=O)cc3)nc2s1,0,0.22929037,13789 -94425,N#C/C(=C(/O)c1ccc(F)cc1)c1nc2ccccc2s1,0,0.5747632,1888 -94430,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1OC,0,0.2596189,11742 -94431,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1CC,0,0.2500887,12351 -94433,CCCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.11380183,21949 -94437,CCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)cc2)c(C)n1C,0,0.50754994,2951 -94443,COCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.19890873,16061 -94448,Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1,0,0.21145825,15061 -94472,COCCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O,0,0.24894187,12419 -94481,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1OC,0,0.27233985,10953 -94492,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1,0,0.21443881,14859 -94502,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C,0,0.2122916,15003 -94509,Cc1ccc(CNC(=O)/C=C/C(=O)O)cc1,0,0.18808067,16844 -94512,CCCCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.15051617,19644 -94529,CCCN(CCC)S(=O)(=O)c1nc2nc(C)cc(C)n2n1,0,0.20626745,15494 -94536,CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(C)cc21,0,0.55839765,2129 -94556,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1,0,0.16832395,18341 -94562,COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O,0,0.57707834,1862 -94565,Cc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.27233812,10954 -94591,Cc1ccc(C)c(NC(=O)CCn2cnnn2)c1,0,0.21938068,14504 -94593,CCNc1nc(NCC)nc(NC(N)=S)n1,0,0.28391272,10280 -94608,Cc1c2cnn(CC(=O)Nc3c(F)c(F)cc(F)c3F)c(=O)c2c(C)n1Cc1ccccc1F,0,0.26369202,11479 -94619,O=C(O)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O,0,0.10408824,22462 -94633,Cc1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.24488997,12692 -94635,O=C(NCc1ccccc1)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.36552846,6558 -94641,Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2363548,13300 -94650,CC(C)CC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.28517047,10207 -94653,O=C(CSc1ccc(-c2cccs2)nn1)NCCc1ccccc1,0,0.115821324,21843 -94663,O=C1c2ccccc2NC(c2ccccc2O)N1NS(=O)(=O)c1ccccc1,0,0.42934492,4571 -94675,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.33817092,7607 -94677,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccs1,0,0.28783566,10055 -94691,Cc1c(NC(=O)Cc2noc3ccccc23)cccc1[N+](=O)[O-],0,0.33993858,7529 -94701,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14584881,19982 -94704,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccs1,0,0.26337785,11502 -94713,COC(CNC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12)OC,0,0.28983617,9946 -94714,COc1ccc(CN2CC(=O)N(c3ccc(C)cc3C)C2=S)cc1OC,0,0.2722454,10962 -94722,CC(C)CC(N=Cc1c(O)c2ccccc2oc1=O)C(=O)O,0,0.41418445,4995 -94724,CCOc1ccccc1NC(=O)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1,0,0.24517196,12675 -94756,Oc1ccc(Br)cc1C=Nc1ccc(Cl)cc1,0,0.6280318,1322 -94784,O=C(NNc1ncnc2c1cnn2-c1ccc(F)cc1)c1cccs1,0,0.5578571,2140 -94808,CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)cc2)CC1,0,0.55387706,2207 -94831,CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O,0,0.33450148,7756 -94833,Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(F)cc1,0,0.4188157,4870 -94845,Cc1cccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)c1,0,0.46754175,3711 -94865,COc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)cc1OC,0,0.5783934,1846 -94903,CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.14864713,19793 -94921,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2826199,10344 -94931,CNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.17519715,17798 -94937,CCOC(=O)NNc1ccccc1,0,0.25224683,12219 -94956,Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1,0,0.4239984,4719 -94958,COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1,0,0.3457592,7286 -94980,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.10589685,22368 -94985,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1c(F)cccc1Cl,0,0.06281558,23649 -95001,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)cc2OC)CC1,0,0.14224313,20193 -95024,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC,0,0.21905908,14533 -95037,Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1,0,0.50044835,3074 -95063,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,0,0.18866411,16800 -95085,Cc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl,0,0.25721094,11884 -95099,Cn1c(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2n(C)c1=O,0,0.06571615,23610 -95152,CCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O,0,0.24674429,12568 -95160,O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1,1,0.8463856,137 -95200,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)c(C)c3)C(=O)N=C2S1,0,0.45540306,3989 -95205,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Br)c2)cc1,0,0.3191117,8423 -95207,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,0,0.18394671,17155 -95236,CCOc1ccc(CCNC(=O)c2ccc(C)c(N3CCCC3=O)c2)cc1OCC,0,0.20510297,15597 -95247,O=C(Nc1ccc(Br)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.120092735,21587 -95249,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)N=C2S1,0,0.550224,2257 -95256,C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.5803197,1822 -95275,Cc1cc(C)n(C(=O)Cn2nc([N+](=O)[O-])cc2C)n1,0,0.19362448,16431 -95285,COc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)c(OC)c1,0,0.26887935,11151 -95302,CCc1ccccc1NC(=S)NCC1CCN(c2ccc(OC)cc2)C1,0,0.3521284,7043 -95317,COc1ccc(CCN=Cc2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1OC,0,0.3187347,8443 -95349,Cc1c(C=O)c(=O)n(-c2ccccc2)n1C,0,0.31865215,8450 -95359,CC(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O,0,0.27421623,10829 -95371,C(=N/Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)\c1ccccc1,0,0.58053327,1819 -95408,Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1,1,0.508231,2940 -95420,Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C,0,0.6577991,1054 -95421,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)c(C)c1,0,0.16451906,18639 -95449,COc1ccc(N2CCC(CNC(=S)Nc3c(C)cccc3C)C2)cc1,0,0.43393475,4475 -95454,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)c(OC)c(OC)c4)cc3N)cc2c1C,0,0.549103,2274 -95457,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1Cl,0,0.304668,9143 -95467,COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.0527017,23752 -95485,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC(C)(C)CC)ccc21,0,0.153819,19409 -95486,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc21,0,0.3688023,6436 -95488,O=C(O)/C=C/C(=O)NCCC1=CCCCC1,0,0.11961397,21614 -95521,COCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.38241935,5951 -95529,COCCN(C(=S)Nc1ccc(Cl)cc1OC)C1CCN(C(C)=O)CC1,0,0.27929512,10533 -95532,CC(C)CCN(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1,0,0.2448807,12693 -95543,CCOc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.30578113,9084 -95577,CCc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1,0,0.52875686,2590 -95585,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.11619675,21819 -95595,CCOC(=O)c1cccnc1SCC(=O)Nc1ccc(C)cc1,0,0.18792336,16853 -95607,CCOP(=O)(OCC)c1nc2ccccc2c(Nc2ccccc2)c1Cl,0,0.51078796,2906 -95613,O=C(O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccco1,0,0.075741366,23416 -95651,COC(=O)C(C)Sc1ccc2nnc(-c3ccccc3)n2n1,0,0.26562244,11351 -95662,COc1cc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC,0,0.51387674,2848 -95665,COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1,1,0.7129391,665 -95699,CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(C)=O)scc12,0,0.34830493,7184 -95705,CCN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.57136285,1934 -95727,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1ccc(F)cc1,0,0.56779647,1983 -95754,Cc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1C,0,0.28396985,10277 -95757,COc1ccc(NC(=S)NCc2cccn2C)cc1,0,0.2901325,9927 -95765,CCCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.3147128,8637 -95774,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1OC,0,0.36476636,6575 -95792,COc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12,0,0.55029213,2254 -95851,NCCSc1c(-c2ccccc2)[nH]c2ccccc12,0,0.4103171,5091 -95865,Cc1ccc(C)c(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3ccccc32)c1,0,0.48689157,3329 -95870,CCCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.28491428,10221 -95875,Cc1ccn2cc(CCNC(=O)Cc3cccs3)nc2c1,0,0.22713701,13939 -95894,O=C(O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.18000175,17442 -95899,CCOC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.21245752,14995 -95907,CCOc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.2472055,12534 -95909,COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(C(=O)O)c1OC,0,0.24526413,12668 -95930,Cc1nnc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)s1,0,0.23518087,13392 -95939,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,0,0.18609811,16987 -95948,Cc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1,0,0.56451,2039 -95950,Cc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.46919873,3680 -95966,C=CCn1c(=NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OC)c21,0,0.27139574,11005 -95972,Cn1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O,0,0.10095484,22585 -95983,COCCNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.40533292,5223 -95988,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1,0,0.5264761,2630 -95989,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(=S)Nc1ccccc1,0,0.60657644,1550 -96014,c1ccc(CSc2ccc(-c3cccnc3)nn2)cc1,0,0.116725214,21770 -96043,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.115634285,21853 -96079,CC(C)C(=O)Nc1ccc(-c2ccc3nncn3n2)cc1,0,0.17822008,17573 -96080,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1,0,0.22027478,14432 -96109,COc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1,0,0.23692976,13261 -96110,Fc1ccccc1CSc1ccc(-c2ccco2)nn1,0,0.09550946,22815 -96131,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1,0,0.19990025,15989 -96144,CCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C,0,0.15738654,19140 -96152,O=C(c1ccc(F)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.16350664,18708 -96171,CN(C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccccc1,0,0.2591433,11772 -96183,O=Cc1ccc2cccnc2n1,0,0.5357089,2476 -96194,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1,0,0.20423181,15652 -96195,CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(C)c2)cc1,0,0.1676609,18390 -96199,CCCS(=O)(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1,1,0.24374028,12761 -96201,O=C(O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1,0,0.13182245,20893 -96208,NC(=NCCc1ccccc1)NS(=O)(=O)c1cccs1,0,0.31439096,8655 -96227,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.14100045,20281 -96251,CCCCN(C)C(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.26959813,11106 -96267,Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C,0,0.19246188,16529 -96268,CCN1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.26676223,11279 -96270,Cc1cccc(CSc2ncnc3ccccc23)c1,0,0.40324086,5285 -96279,Cc1n[nH]c(C)c1Sc1ccccc1[N+](=O)[O-],0,0.45006767,4100 -96280,CC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C(O)C1,0,0.15308943,19473 -96297,CCOP(=S)(OCC)N1CCOCCOCCN(P(=S)(OCC)OCC)CCOCCOCC1,0,0.2506252,12304 -96310,Cn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O,0,0.087851465,23078 -96326,COc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1,0,0.32262945,8263 -96351,CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccccc1F,0,0.15609136,19228 -96354,CCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c(O)cc1OC,0,0.7180071,624 -96361,O=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1,0,0.24290119,12819 -96380,Fc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.11520732,21874 -96406,CC(C)Cc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.0743731,23438 -96408,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F,1,0.33535337,7719 -96435,Cc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.5058444,2982 -96440,CS(=O)(=O)n1nc(OC(=O)c2cc(Br)ccc2Cl)cc1N,0,0.32043988,8348 -96447,CCOC(=O)c1sc(=NC(=O)c2ccc(OC(C)C)cc2)n(C)c1C,0,0.32642034,8101 -96452,CC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.09769291,22727 -96456,C=CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.19278006,16498 -96470,COc1ccc2cc(C(N)=O)c(=Nc3ccc(C)cc3)oc2c1,0,0.7178112,628 -96480,Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2,0,0.19714391,16175 -96502,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)c1,0,0.26194128,11595 -96512,CC(=O)c1nc(-c2ccccc2)sc1C,0,0.3565331,6869 -96517,COc1cc(OC)cc(C(=O)NNC(=O)c2ccncc2)c1,0,0.31466264,8640 -96531,CCOC(=O)C(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.2273202,13927 -96538,Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1[N+](=O)[O-],0,0.23667584,13281 -96575,COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.09680875,22767 -96596,CCOc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O,0,0.05978112,23696 -96600,COC(=O)CSc1nc(C)cc(N2CCOCC2)n1,0,0.17179309,18086 -96605,CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,0,0.24162552,12906 -96621,CCOc1cc(C(=O)NCC(=O)N/N=C/c2sccc2C)cc(OCC)c1OCC,0,0.5914387,1703 -96629,Cc1ccccc1C(=O)Nc1nnc(SC(C)C)s1,0,0.2860709,10160 -96633,CCOC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.23128659,13649 -96681,CCOC(=O)CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.224162,14150 -96684,COc1ccc(C(=O)N=c2sc3ccccc3n2C)cc1OC,0,0.6038249,1577 -96685,CCOP(=O)(OCC)C(NC(C)=O)C(=O)c1ccccc1,0,0.32728463,8052 -96688,COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c(OC)c1,0,0.60609484,1559 -96704,COc1cccc2sc(Cl)nc12,0,0.40112737,5365 -96712,CCOC(=O)/C(C#N)=C\c1ccc(OC)c(OC)c1,0,0.46159416,3838 -96714,CCOC(=O)/C(C#N)=C\c1cccnc1,0,0.44996426,4101 -96726,CCC(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.13128443,20923 -96736,Cc1ccc(C)c(CSc2nnc(C)c(=O)n2N)c1,0,0.24178384,12893 -96739,CC12CC3(C)CC(C)(C1)CC(C(N)=O)(C2)C3,0,0.2207229,14397 -96754,O=C(CSc1ccc(-c2ccccc2)nn1)c1cccs1,0,0.1815365,17331 -96790,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCOCC1,0,0.3593246,6774 -96832,CN1CCc2c(OCc3ccc(F)cc3)cccc2C1=O,0,0.27769127,10630 -96833,CCN1CCc2c(OCC(=O)N3CCCCC3)cccc2C1=O,0,0.10371863,22476 -96859,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,0,0.1843273,17126 -96864,O=C(Cc1ccccc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.2744585,10820 -96918,O=[N+]([O-])c1ccccc1/C=N/n1c(C(F)(F)F)n[nH]c1=S,0,0.27846232,10578 -96938,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1,0,0.23609887,13316 -96973,COC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.15260674,19504 -96974,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3OC)nn2)CC1,0,0.081126414,23276 -96985,COc1ccccc1-c1ccc(SCc2ccc(C)cc2)nn1,0,0.19304128,16473 -96986,CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCOCC2)s1,0,0.115165815,21876 -96996,COc1ccc(/C=N/S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6123132,1493 -96998,Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.16457213,18634 -96999,CCCCN(C)CCNC(=O)C(=O)c1c(C)[nH]c2ccccc12,0,0.17209148,18061 -97008,CC(=O)Nc1ccc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)cc1,0,0.20282947,15763 -97012,CCc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1,0,0.686269,835 -97021,Cc1ccn2cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.26998487,11088 -97025,COc1ccc(OC)c2sc(NNC(=O)C3COc4ccccc4O3)nc12,0,0.74787,464 -97031,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.22990382,13747 -97044,O=C(NCCSc1c[nH]c2ccccc12)c1c(F)cccc1F,0,0.25858995,11811 -97058,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.28064376,10455 -97067,CCCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.091749646,22957 -97070,Cc1cc2cc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2[nH]1,0,0.48828164,3295 -97076,COc1ccccc1-n1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.25806126,11835 -97087,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1OC,0,0.22392786,14171 -97104,CC(=O)c1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccccc1,0,0.47981524,3465 -97117,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1,0,0.2777629,10621 -97128,COc1ccc(OC)c2sc(NNC(=O)COc3ccccc3)nc12,0,0.6815695,874 -97155,COc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCOCC1,0,0.13212319,20879 -97173,CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O,0,0.29519665,9665 -97232,COC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.26544955,11360 -97274,CNc1cc(Cl)c2nonc2c1[N+](=O)[O-],0,0.4015254,5352 -97276,COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1,0,0.3006427,9357 -97278,Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1,0,0.20755768,15412 -97294,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cccs1,0,0.5701359,1952 -97304,O=C(NNc1ccccn1)c1ccccc1CC[N+](=O)[O-],0,0.29063836,9899 -97306,CSc1snnc1-c1ccccc1,0,0.30219406,9269 -97318,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1[N+](=O)[O-],0,0.32581437,8128 -97321,Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3,0,0.2544845,12079 -97330,COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(OC)cc1,0,0.17704523,17670 -97341,NC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.36337098,6625 -97343,COc1cccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)c1,0,0.33230957,7853 -97364,CC(C(=O)c1c[nH]c(C(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.26181683,11604 -97365,N#Cc1cccc(C#N)c1N1CCC(C#N)CC1,0,0.25640008,11943 -97376,COc1ccc(N/N=C(C)/C(=N/O)C(=O)Nc2ccccc2)cc1,0,0.29800627,9514 -97400,O=S(=O)(c1ccc(Br)cc1)c1cnc2ccccc2n1,1,0.34689143,7234 -97427,Cc1cccc(-n2cc(C(=O)O)c(=O)cc2C)c1,0,0.17623167,17728 -97436,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1OC,0,0.15298729,19484 -97445,COc1cnc(-c2ccccc2)[nH]c1=O,0,0.32184845,8294 -97451,COc1ccc(CC(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)cc1,1,0.42506576,4689 -97455,CCOC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.22818033,13871 -97456,O=S(=O)(NCc1ccccc1)NCc1ccccc1F,0,0.2749406,10793 -97462,COc1ccc(CNS(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.39277607,5637 -97465,O=C1CS/C(=N/N=C/c2cccs2)N1,0,0.3224381,8273 -97494,Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1,0,0.20123334,15863 -97502,COc1ccc(S(=O)(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.32263407,8262 -97515,COc1ccc(S(=O)(=O)n2nc(N(C)C)nc2N(C)C)cc1,0,0.30902088,8931 -97520,O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.35365447,6981 -97537,O=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.1391467,20400 -97554,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)cc1OCC(=O)O,1,0.22294554,14235 -97557,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc(Br)cc1,0,0.16164127,18841 -97570,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccc(C(=O)O)cc1,0,0.30710787,9022 -97572,C/C(=N\Nc1nc(C(=O)O)cs1)c1ccccc1,0,0.26063088,11669 -97589,Nc1cncc(C(=O)O)c1,0,0.111644775,22084 -97619,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.24873817,12438 -97634,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(F)cc2)c1C,0,0.46744496,3715 -97643,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccc(F)cc1F,0,0.45471057,4006 -97654,CC1OC(Nc2ccc(N=Nc3ccccc3)cc2)C(O)C(O)C1O,0,0.2998332,9403 -97670,Cc1noc(/C=C/Nc2ccc(F)cc2F)c1[N+](=O)[O-],0,0.4512572,4075 -97671,COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1,0,0.70529526,711 -97681,C/C(=N/OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1cnccn1,0,0.45498285,4001 -97682,COCCOc1cc(NC(=O)CS(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.28793645,10046 -97718,Cn1c(CO)cnc1S(=O)(=O)Cc1ccc(Cl)cc1,0,0.38524187,5868 -97735,O=C(O)c1cccc(Oc2cccc(Cl)n2)c1,0,0.21076079,15131 -97750,CNC(=S)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.09248749,22928 -97761,Cc1nc(C(F)(F)F)c(C(=O)N=CN(C)C)s1,0,0.44656417,4169 -97771,COc1cnc(-c2ccccn2)nc1N(C)C,1,0.49658206,3141 -97781,CCOC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.25170618,12253 -97802,CN(C)C(=O)c1c(C(F)(F)F)nn(C)c1Cl,0,0.194857,16338 -97805,Cc1cc(=O)[nH]c(CCl)n1,0,0.75609773,425 -97806,CN(C)/C=C(\C#N)C(N)=C(C#N)C#N,0,0.46215543,3821 -97817,NC(=O)NOCc1c(F)cccc1Cl,0,0.22215201,14289 -97819,NC(=O)NCc1ccc(F)cc1,0,0.21658407,14697 -97822,COc1cnc(-c2ccccn2)nc1Oc1ccccc1,0,0.6819448,867 -97853,COc1cc2ncnc(NCc3cccc(Cl)c3)c2cc1OC,0,0.5932978,1679 -97854,O=C1CC(C(=O)Nc2cc(Cl)ccc2Cl)n2ncnc2N1,0,0.33749905,7631 -97863,Cc1ccc(COc2ccc(C(=O)NN)cc2)cc1,0,0.29850826,9487 -97880,Cc1c(-n2cccc2C=O)cccc1[N+](=O)[O-],0,0.5847933,1775 -97885,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)O,0,0.12175946,21501 -97893,COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1,0,0.31967542,8398 -97904,CN(CCO)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.15461518,19351 -97919,CC(C)Oc1cc(NC(=O)CS(=O)(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.2354089,13371 -97933,CC(C)(C)C(=O)Nc1cccc2[nH]ncc12,0,0.28877795,10003 -97938,COc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)c1,0,0.35941014,6770 -97940,CCCCn1c(=O)c(C(C)=O)c(O)c2ccccc21,0,0.30963382,8897 -97950,CCOC(=O)CSc1n[nH]c(NC(C)=O)n1,0,0.21211185,15016 -97961,CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C,0,0.234651,13430 -97981,CCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1,0,0.1967716,16207 -97991,CCCCc1nc2cc(Cl)ccc2o1,0,0.34677774,7240 -97995,COc1ccc(OC)c(C2NC(=S)NC3=C2N2CCC3CC2)c1,0,0.4839544,3384 -98011,O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccncc2)n1,0,0.42217538,4781 -98019,O=C(O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.12405651,21376 -98028,Cc1cc(NC(=O)c2ccc(C#N)cc2)on1,0,0.34398314,7359 -98055,O=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1Cl,0,0.46186683,3828 -98057,O=C(O)C1CC1C(=O)Nc1cc(F)ccc1F,0,0.16488913,18611 -98074,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.5826764,1797 -98076,Cc1cc(C)cc(N2CC(C)(C)C2=O)c1,0,0.19186604,16576 -98083,CSc1nc(N2CCN(C)CC2)c2ccccc2n1,0,0.37387326,6241 -98105,COc1ccc(/C=C/C2=NN(C)C(=O)CC2)cc1,0,0.46432978,3773 -98108,COc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3)n2)cc1,0,0.6853617,842 -98109,CCOC(=O)CN1N=C(/C=C/c2ccc(C(C)C)cc2)CCC1=O,0,0.44406593,4240 -98125,N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccccc2)cc1,0,0.3272171,8055 -98137,CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.3758524,6176 -98139,C=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.36285228,6641 -98179,CN(C)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1,0,0.6335431,1261 -98181,CN(C)/C=C/C(=O)c1ccncc1,0,0.5117932,2892 -98187,COc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1,0,0.16639337,18493 -98188,CN(C)/C=C/C(=O)c1ccc(Cl)s1,0,0.46391216,3783 -98200,CCCNC(=O)CSc1nnc(-c2ccc(F)cc2)o1,0,0.10003573,22624 -98206,CC(C)(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.40904185,5117 -98212,O=[N+]([O-])/C=C1/NCCN1Cc1ccc(Cl)nc1,0,0.32746908,8045 -98230,CCC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(=O)CC)cc3)n2)cc1,0,0.43346927,4491 -98239,CCCCCC(=O)NC(CC(=O)OC)c1ccc2c(c1)OCO2,0,0.06640409,23596 -98242,O=C(NC(=S)Nc1cccc2ncccc12)c1ccccc1,0,0.56226754,2071 -98306,Cc1c(Cl)cccc1N1CC(C)(C)C1=O,0,0.28615847,10154 -98330,COc1ccc(-c2ncn(CCC#N)c2[N+](=O)[O-])cc1,0,0.39512148,5547 -98345,NNC(=O)c1sccc1OCc1ccc(F)cc1,0,0.29469755,9687 -98347,COC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1C,0,0.34156126,7459 -98351,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccccc2)CC1,0,0.34807155,7193 -98358,COc1cc(C=O)ccc1OCc1ccc(Cl)nc1,0,0.54179704,2374 -98370,Nc1cc(C(F)(F)F)ccc1-n1cccc1,0,0.36850294,6447 -98374,CNC(=O)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1,0,0.25955632,11749 -98378,CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1,0,0.5133446,2857 -98395,CCC(C)(C)NC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.37605265,6169 -98400,Cc1ccccc1-c1cnn(-c2cccc([N+](=O)[O-])c2)c1N,0,0.6191035,1413 -98406,Cc1nonc1NC(=O)CSc1nc2c(C)cccc2cc1C#N,0,0.7477408,466 -98412,COCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.32947275,7970 -98416,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Cl,0,0.22121426,14365 -98417,CCOC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.38769513,5781 -98420,CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,0,0.23542704,13367 -98429,O=C(NCCSc1ccc(Br)cc1)c1ccccc1,0,0.25854477,11815 -98431,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1,0,0.3393241,7561 -98436,CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1,0,0.5101258,2918 -98441,Cn1c(CO)cnc1SCc1ccc(F)cc1,0,0.28670597,10118 -98443,Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1,0,0.36885476,6434 -98455,CN(C)C=NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.62944204,1303 -98460,COc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,0,0.21063982,15150 -98464,CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C,0,0.32954773,7965 -98468,NC(=O)NOCc1ccc(Cl)cc1Cl,0,0.2905316,9904 -98472,CN(C)C(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.26756656,11245 -98474,O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1,0,0.2651108,11379 -98488,CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O,0,0.2644231,11426 -98495,N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.18315607,17219 -98532,COc1ccnc(Oc2ccccc2)c1C(N)=O,0,0.25494677,12049 -98551,CCNc1nc(Oc2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.30644524,9044 -98573,O=C1CCC(/C=C/c2ccccc2)=NN1,0,0.45730862,3935 -98583,COC(=O)c1cccc(N)c1CN1CCC(Cc2ccccc2)CC1,0,0.25739488,11871 -98603,COc1ccc(Oc2cc(C(F)(F)F)nc(N(C)C)n2)cc1,0,0.38033074,6033 -98638,COc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)C/C2=N\O,0,0.26914322,11135 -98639,COC(=O)C(NC(=O)c1c(C)nn(C)c1Cl)c1ccccc1,0,0.2159651,14752 -98670,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2cccc(F)c2)CC1,0,0.10687677,22332 -98674,Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1,0,0.45416853,4012 -98705,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccccc12,0,0.46325892,3795 -98712,CCOC(=O)CSc1nc2ccsc2c(=O)[nH]1,0,0.11516077,21877 -98774,Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.3670612,6501 -98775,COc1ccc(C(=O)Nc2c(C)csc2C(=O)O)cc1,0,0.1883568,16820 -98819,COc1ccc(-c2csc(N=C(N)N)n2)cc1,0,0.36376005,6610 -98862,CCCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.36045808,6726 -98872,COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,0,0.41866404,4874 -98882,O=c1[nH]c(-c2ccccn2)nc(C(F)(F)F)c1Br,1,0.4956675,3164 -98908,COc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1,0,0.6399439,1210 -98924,Cc1nc(CCl)cc(=O)[nH]1,0,0.71785474,627 -98949,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl,0,0.8015168,247 -98973,COC(=O)C(C(=O)OC)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.26793212,11222 -98974,COc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1,0,0.2706378,11050 -99001,COc1ccc(C(c2c(NC(C)=O)sc3c2CCCC3)N2CCN(CCO)CC2)cc1OC,0,0.45660543,3958 -99007,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)c1cccc(F)c1,0,0.1915226,16605 -99020,COc1ccccc1S(=O)(=O)CC(O)COc1ccc(F)cc1Cl,0,0.3830973,5935 -99049,COC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2,0,0.4654556,3754 -99067,FCCCOc1ccc(CN2CCN(c3ccccc3F)CC2)cc1,0,0.35546046,6913 -99069,CC(C)OC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C,0,0.17548028,17780 -99088,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCO)n1,0,0.33724576,7642 -99112,Clc1cccc(Cc2nn[nH]n2)c1,0,0.18630934,16972 -99118,COC(=O)CNc1nc(Cl)nc(N2CCC(C)CC2)n1,0,0.22472285,14105 -99129,CC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1,0,0.25243932,12199 -99141,CCOc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1,0,0.6975248,763 -99148,CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1,0,0.28688478,10105 -99149,Cc1ccc(-n2nc(C(=O)O)c(O)cc2=O)cc1,0,0.19723822,16172 -99152,COc1ccc(-n2nc3c(N)n[nH]c3cc2=O)cc1,0,0.53607816,2468 -99155,O=C(O)c1ccc(-n2cccn2)nc1,0,0.15504797,19316 -99167,O=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.049114473,23779 -99180,O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1,0,0.4619595,3825 -99187,Cc1ccc(-c2nc3ccc(Cl)cc3n2OC(C)C(=O)O)cc1,0,0.57734525,1858 -99191,COc1ccc(C(CC(=O)N2CCCCC2)NC(=O)C(F)(F)F)cc1,0,0.087958306,23075 -99207,CCOCCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.4429643,4268 -99222,COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1,0,0.47801033,3500 -99232,CN(C)/C=N/c1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.60102487,1609 -99258,CC(=O)c1cnc(-c2cccc(Cl)c2)s1,0,0.32207203,8282 -99280,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2ccccc2)CC1,0,0.16477588,18619 -99301,CC1=C/C(=C/N(C)C)C(=O)O1,0,0.4293338,4572 -99310,O=C(NCC1CCCO1)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.25181225,12248 -99327,CC1=C(C(=O)OC2CCCC2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1,0,0.26885912,11153 -99335,CCCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O,0,0.16099395,18878 -99337,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C,0,0.1129233,22001 -99359,COC(/C=C/Nc1ccc(Cl)cc1)=C(C#N)C#N,0,0.6144252,1467 -99383,COc1ccccc1COC(=O)N/C=C/c1ccco1,0,0.5276814,2612 -99390,O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21,0,0.3545625,6953 -99400,CCOC(=O)Cn1c(=O)cc(C)c2ccccc21,0,0.25283855,12169 -99408,OCc1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.36188778,6677 -99417,O=Cc1cc2ccccc2nc1SCCCF,0,0.60750353,1536 -99439,CN(C)c1ccnc(Nc2ccc(O)cc2)c1C#N,0,0.5687064,1970 -99441,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1,0,0.3100672,8877 -99443,O=C(O)CNC(=O)c1cccc(C(F)(F)F)c1,0,0.13576233,20611 -99447,Cc1nc(S(=O)(=O)Cc2ccccc2)nc2c1CCC2,0,0.38419256,5907 -99459,CSc1ccccc1COC(=O)Nc1c(C)cccc1C,0,0.28874645,10006 -99469,COC(=O)c1ccc(=O)n(CC(=O)c2ccc(Cl)cc2)c1,0,0.20434673,15644 -99475,Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl,0,0.29079458,9887 -99492,CS(=O)c1ccccc1-c1nc(-c2cccc(Cl)c2)no1,0,0.4823944,3417 -99513,CSC1=NC(C)(C)C=C(/C=C/c2c(Cl)cccc2Cl)N1,0,0.72352046,593 -99550,NC(=O)NOCc1cccc(Cl)c1,0,0.2573377,11873 -99558,Cc1nnc(-c2cccc(C(F)(F)F)c2)nc1N1CCOCC1,0,0.2719047,10978 -99564,CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,0,0.30407605,9172 -99568,O=c1[nH]cc(N(CCO)CCO)c(=O)[nH]1,0,0.18603797,16992 -99593,O=C(O)/C=C/C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.11441371,21920 -99644,NC(=S)NNc1c(F)c(F)c(F)c(F)c1F,0,0.4076323,5155 -99677,Cc1cc2ncc(S(C)(=O)=O)c(N)n2n1,0,0.23824228,13156 -99687,COc1ccc(Sc2ncnc3onc(C)c23)cc1,0,0.4397136,4343 -99691,Cc1ccc(S(=O)CCNC(=O)Cc2ccccc2)cc1,0,0.18633024,16968 -99720,COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1,0,0.24133973,12921 -99729,O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccsc12,0,0.20997041,15216 -99737,CC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,0,0.28139114,10415 -99740,NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1,0,0.15246364,19512 -99755,C=CCSc1ncc(-c2ccccc2)cn1,0,0.30434638,9157 -99757,CCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1,0,0.25975472,11734 -99798,Cc1cccc(NC(=S)N2CCCCC2c2cccnc2)c1C,0,0.09610002,22798 -99815,CN(C(=O)CCn1c(=S)oc2ccccc21)C1CCCCC1,0,0.22376959,14183 -99820,COc1ccc(NC(=O)C2=Cc3cccc(OC)c3OC2)cc1,0,0.52409935,2676 -99821,Cc1cc2[nH]cnc2c([N+](=O)[O-])c1C,0,0.51577157,2810 -99824,CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.29363996,9743 -99826,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1,0,0.19157343,16601 -99833,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cncn2)nc1,0,0.28832096,10027 -99849,CC(=O)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1COC(C)=O,0,0.25570744,11998 -99851,Cn1cccc1C(C#N)c1ccccc1C#N,0,0.3179138,8477 -99852,Cc1nc(-c2ccccc2)nc(Cl)c1Cl,0,0.3490351,7155 -99862,O=C(Nc1ccccc1)c1ccc(-c2ccc(F)cc2)s1,0,0.45021936,4094 -99865,COc1ccc(COC(=O)N/C=C/c2ccco2)cc1,0,0.5964282,1647 -99873,CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.24554193,12650 -99892,CC(=O)c1sc(-c2cccc(Cl)c2)nc1C,0,0.35101265,7095 -99896,Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1,0,0.40669534,5182 -99906,COc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c([N+](=O)[O-])c1,0,0.3125258,8759 -99908,COC(=O)Cc1c(O)ccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.22873034,13834 -99932,O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccccc1,0,0.37948814,6059 -99939,CO/N=C/C(=N\Nc1ccc(OC)cc1)C(=O)c1ccc(F)cc1,0,0.71109515,675 -99952,Cc1ccc2nc(-c3cccs3)oc(=O)c2c1,0,0.53406036,2501 -99963,CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.25689113,11913 -99969,Cc1ccc(/C=C/S(=O)(=O)NCc2ccc(F)cc2)cc1,0,0.53159803,2551 -99974,O=C(CSc1ccc(F)cc1)Nc1ccccc1Br,0,0.2375634,13200 -100060,CCn1c(-c2ccccc2SC)n[nH]c1=S,0,0.21477051,14835 -100074,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/O,0,0.50133383,3060 -100090,CCn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21,0,0.6513281,1114 -100103,CCN(CC)C(=O)c1cc2c(=O)c3cc(Cl)ccc3oc2nc1C,0,0.50142014,3058 -100195,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1,0,0.55195904,2230 -100196,CSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,0,0.2758023,10733 -100225,C/C(=N\O)C(C)Oc1ccc(Cl)cc1,0,0.35987413,6748 -100233,Oc1ccc(-c2nccc(-c3ccc(Cl)cc3Cl)n2)cc1,0,0.59732133,1640 -100255,CCCSc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)OCC,0,0.21945274,14500 -100270,C=CCNC(=O)c1ccc(-n2cccc2)cc1,0,0.37914836,6073 -100276,Cc1ccc(S(=O)(=O)C(C)C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.26117063,11643 -100313,O=c1c2ccccc2nc2n1C(CSc1ccccc1)CS2,0,0.3484305,7176 -100331,CSc1nn2c(C)c(C)c(C)nc2c1C#N,0,0.34215492,7431 -100337,COC(=O)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1,0,0.41804704,4891 -100341,C=CCn1cccc(C(=O)Nc2ccc(OC)cc2OC)c1=O,0,0.248262,12470 -100344,COc1ccc(CCCC(=O)N/N=C/c2ccc(C)cc2)cc1,0,0.62073785,1388 -100365,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(F)c1,0,0.27676645,10684 -100390,Clc1ncccc1-c1nc2ccccc2s1,0,0.5844857,1777 -100410,C/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1,0,0.23807208,13171 -100413,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.14570962,19992 -100417,COc1ccc(C(=O)O/N=C(\C)c2cnccn2)cc1,0,0.26402307,11459 -100421,CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1,0,0.46093968,3848 -100423,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.17756085,17625 -100444,Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1,0,0.49147364,3235 -100448,CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,0,0.5783962,1845 -100450,COC(=O)c1cc2n(n1)CCN(Cc1cccc(OC)c1)C2=O,0,0.12573154,21282 -100457,Cc1c(C#N)sc(C(N)=O)c1C,0,0.33033487,7931 -100458,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cncn2)nc1,0,0.22729556,13930 -100467,CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1,0,0.3145632,8645 -100523,On1c(-c2ccccc2Cl)nc2ccccc21,0,0.4559832,3976 -100528,OCc1cn(-c2ccccc2)nn1,0,0.23481944,13412 -100529,COC(=O)C(/C=N/O)NC(=O)c1ccccc1,0,0.25046635,12315 -100554,Cc1cc(NC(=O)CSc2n[nH]c(N)n2)no1,0,0.24453469,12712 -100555,Fc1ccccc1/C=N/Nc1ncnc2ccccc12,0,0.80131364,249 -100556,CC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.21117641,15091 -100596,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1,0,0.5783312,1847 -100600,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.16750568,18405 -100613,CCOc1ccc(/C(C)=N/NC(=O)C(OC)c2ccccc2)cc1,0,0.3237449,8215 -100626,COc1ccc(S(=O)(=O)CCc2nnc(NC(C)=O)s2)cc1,0,0.38931265,5722 -100633,CCOc1ccc(CC(C(N)=O)C(N)=O)cc1,0,0.18146595,17344 -100649,C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccs1,0,0.39546156,5530 -100661,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(Cl)cc3)nc2n1,0,0.6632785,1010 -100663,O=Cc1ccc(-c2cccc(C(=O)O)c2)o1,0,0.46559668,3749 -100666,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C(C)(C)C)c1S(C)(=O)=O,0,0.43291017,4506 -100689,Cc1c(-c2ccccc2)n[nH]c1C(=O)NN,0,0.45335847,4030 -100694,COc1nccc(-c2ccc(F)cc2)c1C#N,0,0.596119,1648 -100700,Cc1nc2sc(C(=O)OC(C)C)c(N)c2c(C)c1C,0,0.715473,645 -100704,CCc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,0,0.47504303,3546 -100705,CCCS(=O)(=O)c1nc(C)cc(C)c1S(C)(=O)=O,0,0.3835617,5918 -100711,COc1cccc(/C(=N/O)C2CC2c2ccc(Cl)cc2)c1,0,0.45938188,3886 -100713,COc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1OC,0,0.19428447,16381 -100720,NC(=O)CSc1ccc(-c2ccc(F)cc2)nn1,0,0.0845126,23177 -100744,Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1ccccc1,0,0.56645155,2015 -100810,CCOC(=O)n1c(=O)[nH]c2ccc(Br)cc21,0,0.16452387,18638 -100815,Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.35347083,6990 -100819,Cc1cc(=O)n2[nH]c(NCc3ccccc3F)nc2n1,0,0.22061406,14405 -100827,CSc1nsc(SC)c1C(=O)O,0,0.08274687,23229 -100830,Cc1cc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.33689764,7662 -100846,COc1cc(OC)nc(Oc2ccc(NC(C)=O)cc2)n1,0,0.4308645,4545 -100847,CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.27419993,10830 -100851,CO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1,1,0.74696696,469 -100853,Nc1nc2n(n1)C(=O)CC(c1ccc(Cl)cc1)N2,0,0.336737,7666 -100866,O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.2310857,13666 -100898,CCc1ccc(OCCn2cccn2)cc1,0,0.26884058,11155 -100901,COc1cccc(Cn2c(=O)ccc3ccccc32)c1,0,0.43952826,4350 -100911,CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)C2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.09962796,22639 -100926,NNc1nc2ccccc2nc1C(F)(F)F,0,0.4010277,5368 -100962,O=Cc1ccc(Oc2cnccn2)cc1,0,0.48905244,3282 -100983,COc1ccc(NS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.60948294,1518 -100991,C/C=N\NC(=O)CNC(=O)CNC(=O)c1ccccc1,0,0.17150849,18104 -100994,COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc(OC)c1OC,0,0.3978576,5470 -100998,CCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.21497424,14816 -101001,N#Cc1c(SCC(N)=O)nc2c(c1-c1ccncc1)CCCC2,0,0.4414578,4304 -101006,NC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1,0,0.2766444,10691 -101007,CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.17085859,18152 -101010,CCOC(=O)CSc1nc(=O)n2ccccc2n1,0,0.15411828,19389 -101059,CCOC(=O)c1c(-c2ccc(OC)cc2)cn2ccccc12,0,0.43996173,4338 -101066,O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1,0,0.21951106,14494 -101073,Fc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1,0,0.30594954,9077 -101086,COc1cnc(SCCC(F)=C(F)F)[nH]c1=O,0,0.13915631,20398 -101100,CCCNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,0,0.5248221,2660 -101126,CC(=O)c1cnc(-c2ccccc2)s1,0,0.2494761,12398 -101129,CCOC(=O)C/C(N)=N/N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.19288601,16487 -101143,O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(F)cc1,0,0.35274485,7023 -101153,CC(=O)Nc1ccc(NC(=O)CCn2cnnn2)cc1,0,0.13496287,20667 -101176,COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC,0,0.6169116,1438 -101196,COC(=O)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)cn2c1,0,0.39976057,5402 -101206,Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1,0,0.54518807,2325 -101218,CCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12,0,0.2887881,10002 -101223,CCNC(=S)NNC(=O)C1CCN(Cc2ccccc2)CC1,0,0.16883197,18304 -101242,Cc1noc2ncnc(Oc3ccccc3Cl)c12,0,0.3269407,8076 -101256,COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)c1,0,0.19199929,16566 -101262,COC(=O)C(C)N=Cc1ccccc1,0,0.22270027,14253 -101277,CC(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,0,0.21570042,14767 -101310,O=c1c2c(nc3nc(NCc4ccc(Cl)cc4)[nH]n13)CCC2,0,0.3396201,7550 -101314,Cc1ccc(-n2c(C)nn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,0,0.31133884,8815 -101365,COc1ccc(-c2cnn3ccc(-c4ccc(Cl)cc4)nc23)cc1OC,0,0.74302065,491 -101376,CN(C)/C=C/C(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.52811855,2601 -101415,CC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.37525177,6203 -101430,Cc1cc(N2CC(C)OC(C)C2)n2cc(-c3ccccc3)nc2n1,0,0.33915067,7568 -101436,Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CC(C)(C)CC3=O)CC2)cc1,0,0.07236173,23490 -101442,CC(=O)O/N=C/c1c(Cl)n(C)c2ccccc12,0,0.68822885,821 -101464,Cc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1,0,0.2808426,10441 -101471,N#CC(Sc1ccccn1)c1ccc(Cl)cc1Cl,0,0.35477075,6942 -101503,CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,0,0.17766774,17612 -101505,COc1ccc(S(=O)(=O)CC2(O)CCN(C(=O)CC(C)C)CC2)cc1,0,0.23348771,13498 -101544,Cc1ccn2cc(-c3cccc(NC(=O)c4cccs4)c3)nc2c1,0,0.4884985,3292 -101559,C/C(=N\Nc1ccccc1)c1c(O)cc(C)oc1=O,0,0.48243567,3415 -101564,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccccc1,0,0.56655675,2013 -101583,Cc1ccc(C(=O)NC(=S)NCc2ccco2)cc1,0,0.3709387,6366 -101596,CCOC(=O)CN1CCC(c2ccccc2)CC1,0,0.25909138,11774 -101600,O=C(COc1ccccc1)NN1C(=O)CSC1=S,0,0.06242389,23657 -101617,Cc1nnsc1Sc1ccccc1C(=O)O,0,0.11822723,21687 -101650,Cc1cc(C)n(C(=O)/C(C#N)=N\Nc2ccccc2[N+](=O)[O-])n1,0,0.30629098,9060 -101703,Cc1cccc(C)c1N=Cc1c(C(F)(F)F)[nH][nH]c1=O,0,0.48058483,3450 -101715,O=c1[nH][nH]cc1C=Nc1ccccc1Cl,0,0.48108557,3439 -101716,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=NCc1cccnc1,0,0.23771848,13191 -101717,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=NCC(=O)OC,0,0.24966857,12382 -101718,COc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1,0,0.17462863,17857 -101728,O=C1CC(c2cccc(Br)c2)C2=C(COC2=O)N1,0,0.47160512,3621 -101756,COC(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.39235136,5650 -101763,COC(=O)C(CC(=O)c1cccc(OC)c1)c1ccc(F)cc1,0,0.22704996,13943 -101769,O=C1NN=C(c2ccccc2)CC1c1ccc(Cl)cc1Cl,1,0.5794335,1833 -101791,CCCCCCN1CCN(c2ccc(Cl)cc2)CC1,0,0.33999527,7525 -101804,O=C(O)c1ccc(-c2ncc[nH]2)cc1,0,0.18770048,16865 -101805,Cn1ccsc1=NC(=O)c1ccccc1F,0,0.32524893,8143 -101813,O=C(NNC(=O)c1sccc1-n1cccc1)Nc1ccccc1,0,0.25861123,11809 -101814,COc1ccc(Sc2nc(-c3ccccc3)ncc2OC)cc1,0,0.53801197,2425 -101816,Clc1ccc(CNc2cnccn2)cc1,0,0.30314824,9221 -101839,CN(C)/C=C(\C#N)S(=O)(=O)C(C)(C)C,0,0.31132826,8816 -101867,O=C(Cn1cnc(Cl)c1Cl)c1ccc(F)cc1,0,0.26825935,11200 -101870,O=C1Nc2ccccc2C1(O)c1ccccc1,0,0.57421994,1898 -101915,N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.7365432,530 -101955,CCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1O,0,0.5660602,2018 -101963,COc1ccc(NC(=O)Nc2nnc(CC(=O)Nc3ccccc3)s2)cc1,0,0.21962811,14484 -101964,COc1cccc(C(=O)NNC(=O)CCC(=O)O)c1,0,0.11460714,21911 -101975,O=C(CSc1nnnn1-c1ccc(F)cc1)NNC(=O)c1ccco1,0,0.16582869,18545 -101981,NS(=O)(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.22445714,14126 -101995,NC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCCC2,0,0.16191764,18819 -102002,O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,0,0.294689,9688 -102058,Cc1cc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C,0,0.5162789,2798 -102072,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(O)c1)C(=O)N(c1cccc(O)c1)C3=O,1,0.5713787,1933 -102077,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1,0,0.21638559,14712 -102116,COC(=O)CSc1[nH]c2ccccc2c1[N+](=O)[O-],0,0.20327717,15732 -102139,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1cccs1,0,0.4718737,3612 -102181,COc1ccc(/C=C/C=C2\NC(=S)NC2=O)cc1,0,0.7580097,414 -102187,O=C(Nc1c(F)cc(F)cc1Br)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.28792188,10047 -102189,COC(=O)c1ccccc1N=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.38087448,6013 -102193,CCCCOC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.4866612,3331 -102211,O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl,0,0.48352498,3393 -102237,N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.3152813,8607 -102245,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.43176454,4533 -102249,COc1cccc(CNc2nc3ccc(C)cc3n3cnnc23)c1,0,0.33910263,7571 -102303,CCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.29500222,9672 -102304,NC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCCC2,0,0.13116221,20930 -102305,O=C(Nc1ccc(N2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.5079794,2944 -102310,CC(C)n1cc(/C=C2/NC(=O)NC2=O)c2ccccc21,0,0.56817025,1974 -102353,CCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.22755323,13913 -102384,CS(=O)(=O)NCCOc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1,0,0.24251711,12852 -102388,Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N,0,0.37096503,6365 -102407,Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)no1,0,0.22056004,14412 -102410,CC(C)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.3854705,5859 -102430,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.2560875,11965 -102491,NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.48838714,3294 -102492,COC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1,0,0.17034231,18188 -102523,Cc1ccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1F,0,0.4344826,4463 -102536,CCC1=NN2C(=N)/C(=C\c3cccn3-c3c(C)cccc3C)C(=O)N=C2S1,0,0.49074933,3245 -102545,COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)ncn1,0,0.09450245,22862 -102556,CC1CC(C)CN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1,0,0.39358476,5607 -102559,C=CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.48437312,3377 -102563,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccccc1Br,0,0.42863044,4594 -102583,CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C,0,0.38115636,6008 -102588,Cc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1,0,0.3910325,5681 -102608,O=[N+]([O-])c1cnn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,0,0.6700555,965 -102612,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(OC)c(OC)c1,0,0.2683315,11196 -102628,CCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.61982083,1401 -102647,CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1,0,0.32786864,8024 -102655,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1,0,0.24286814,12826 -102657,Cc1cc(Oc2ccc(OCC(N)=O)nn2)nc(Cl)n1,0,0.13197179,20887 -102663,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)O,0,0.15681937,19177 -102702,C=CCc1cccc2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(=O)oc12,0,0.4366986,4425 -102740,Cc1ccc(OCC(=O)N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1,0,0.5064465,2972 -102747,O=C(O)CCCn1cc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cn1,0,0.119055085,21642 -102766,COc1ccc(N2C(=O)C3C(c4ccc(OC)cc4O)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1,0,0.407989,5148 -102780,Cc1[nH][nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.46019447,3869 -102799,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCOC)c2c1,0,0.21096101,15111 -102816,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccc(Cl)cc1,0,0.56245303,2068 -102830,N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0,0.8232849,187 -102848,COc1ccc(NC(=O)C(CC(=O)O)C(C)c2ccccc2)cc1,0,0.14092687,20287 -102878,O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,0,0.51099867,2903 -102880,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(O)cc1,1,0.8408613,148 -102931,COc1ccccc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1,0,0.22041894,14420 -102933,Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(F)cc1,0,0.23445383,13443 -102934,O=C(NCCCn1ccnc1)c1cc(-c2cccc(O)c2)on1,0,0.34557414,7296 -102951,Cc1ccc(O)c(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])c1,0,0.26721495,11259 -102956,C=CCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.31436756,8657 -102983,CN1CCSc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21,0,0.4266421,4645 -103039,O=C(Cn1cc2c(n1)CCCCC2)Nc1ccccc1Br,0,0.2453061,12664 -103046,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.12389603,21386 -103052,O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21,0,0.6502141,1121 -103062,CCOC(=O)N1CCN(c2nc3ccccc3n3cnnc23)CC1,0,0.13173339,20899 -103081,CCN1CCN(CCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.9394937,22 -103084,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O,0,0.45720693,3940 -103093,O=C(Nc1ccc(C(=O)O)cc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1,0,0.25930032,11763 -103122,O=C(NCc1ccccc1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.33752227,7628 -103137,COc1cc2[nH]c(=S)n(Cc3ccc(F)cc3)c(=O)c2cc1OC,0,0.3179122,8478 -103161,C/C(=C\COc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O,0,0.28567266,10179 -103212,O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccccc1,0,0.45216274,4054 -103231,COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1,0,0.3716414,6329 -103233,COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12,0,0.6444257,1173 -103236,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1cccc(F)c1,0,0.15257792,19507 -103237,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccccc1,0,0.16211921,18803 -103286,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.0958122,22806 -103304,COc1ccc(C[C@H]2CN3C(=NC[C@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1,0,0.12663583,21227 -103319,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,0,0.32745627,8047 -103320,C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1,0,0.34165782,7455 -103321,O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccco1,0,0.2386292,13117 -103323,O=c1oc2cc(O)ccc2c2ccccc12,0,0.57476735,1887 -103336,COc1ccc(C[C@H]2CN3C(=NC[C@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.43434894,4466 -103361,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.9196087,40 -103386,COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)c1,0,0.13084286,20955 -103400,O=C(NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(Cl)c(Cl)c1)C1CCC1,0,0.4995805,3088 -103421,O=C(CCC1CCCCC1)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.21018471,15192 -103426,CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)cc1,0,0.124156,21369 -103436,CCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1,0,0.20521231,15586 -103454,Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1,0,0.28547895,10193 -103483,Oc1csc(Cc2nc(-c3ccccc3F)cs2)n1,0,0.3792794,6066 -103491,Cc1cccc(-c2cc3c(N=O)c4ccccc4c-3n[nH]2)c1,0,0.7637213,389 -103493,COc1ccc(C(=O)C(/C=N/O)=N/Nc2ccc(F)cc2)cc1,0,0.6427974,1190 -103495,CCOC(=O)CNC(=S)n1ncnc1N,1,0.34392542,7361 -103497,NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1,0,0.3454003,7307 -103504,Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(N)=O,0,0.36788303,6467 -103507,CC(=O)c1cnc2scnn2c1=O,0,0.21498702,14814 -103514,N/C(Cn1cncn1)=N\NC(=O)C(=O)Nc1ccccc1,0,0.26947856,11116 -103550,O=C1CC(c2ccc(F)cc2)C(n2cncn2)C(O)=C1C1NCCc2ccccc21,0,0.4952013,3174 -103556,Nc1nccc(-c2ccc(-n3cccc3)cc2)n1,0,0.45652714,3962 -103561,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.89395386,67 -103581,O=C1OCC2=C1C(c1ccc(F)cc1)c1cc3c(cc1N2)OCO3,1,0.856825,122 -103590,Cc1ccc(C)c(NNC(N)=S)c1,0,0.4198893,4844 -103606,Cc1ccc(N/N=C2\CS(=O)(=O)N(C)c3ccsc32)cc1,0,0.35574555,6903 -103626,O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1ccccc1F,0,0.18148021,17340 -103647,CNC(=S)NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.30228144,9261 -103659,CS(=O)(=O)N1CC(C(=O)O)Oc2ccc(CC(=O)O)cc21,0,0.080295295,23300 -103663,CSc1nc2ncc(-c3ccsc3)c(N)n2n1,0,0.42541724,4679 -103670,O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2,0,0.5406745,2393 -103703,Cc1cc(N)nc(C)c1C#N,0,0.3806891,6021 -103748,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.26232523,11567 -103750,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.21576677,14764 -103825,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.10453597,22435 -103861,CC(=O)NC(C(=O)OCC(=O)N(c1ccccc1)c1ccccc1)C(C)C,0,0.120657384,21558 -103868,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)c2ccccc21,0,0.07431821,23440 -103873,CSc1nc2ncc(C(=O)O)c(N)n2n1,0,0.1255777,21292 -103888,COc1cc(NC(=O)c2cc(C)nc3ccccc23)cc(OC)c1OC,0,0.63612014,1237 -103899,CCC(C)NC(=O)CSc1ncnc2sccc12,0,0.14119852,20273 -103905,CSc1nsc(/C=C/Nc2ccc(O)cc2C)c1C#N,1,0.5131703,2860 -103910,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.21022741,15187 -103925,CC(C)(C)[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.08673488,23118 -103926,CCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1,0,0.2601326,11704 -103939,O=C(O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.076882236,23390 -103951,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.16735144,18423 -103965,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.15573463,19249 -103979,CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCCCCO)C1,0,0.10929328,22207 -103982,O=C(OCc1nc2ccccc2s1)c1ccc(Br)o1,0,0.20995782,15218 -103985,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.12204986,21488 -103996,CCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1,0,0.11283725,22007 -104002,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1,0,0.30763835,8995 -104018,COc1cc(NC(=O)c2cc(C)nc3ccccc23)cc(OC)c1,0,0.6227505,1363 -104063,COc1ccccc1NC(=O)c1cc2ccccc2nc1C,0,0.42509788,4687 -104068,CCOc1ccccc1N1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.45335308,4032 -104072,CC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.14749749,19875 -104077,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NCCCOC,0,0.28706446,10100 -104082,Cc1cccc(C)c1NC(=S)N/N=C1\CC2CC=CC12,0,0.24276462,12830 -104123,CCCn1c(N)c(CC)c(=O)[nH]c1=O,0,0.28048724,10464 -104132,CC(C)(C)[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.08673488,23119 -104166,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.08966506,23020 -104182,O=C(COC(=O)c1ccc(Br)cc1)NCCN1C(=O)CSC1=O,0,0.070218205,23528 -104201,CCC(C)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.10204573,22534 -104203,N#CCOC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.3582094,6811 -104206,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.25967973,11740 -104209,CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2F)cc1,0,0.15573423,19250 -104215,CC(=O)c1ccc(NC(=S)NCC(c2ccco2)N2CCCC2)cc1,0,0.17486809,17831 -104237,CCC(C)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(OC)c2)cc1,0,0.1782934,17563 -104238,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.21022741,15188 -104246,O=C(CSC1=NCCN1)Nc1ccccc1[N+](=O)[O-],0,0.22446708,14122 -104258,CCOc1ccc(CCNC(=O)CSc2nnnn2C)cc1OCC,0,0.11085313,22115 -104259,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.14725472,19887 -104265,N#Cc1ccccc1CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.46756688,3709 -104268,Fc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12889363,21086 -104270,O=C(O)Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21,0,0.5676041,1985 -104279,CN(c1ccccc1)P(=O)(N(C)c1ccccc1)N(C)c1ccccc1,0,0.389782,5708 -104283,S=C(Nc1ccccc1Cl)N1CCCCCC1,0,0.23839603,13141 -104284,Cc1c(NC(=O)CSc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1672247,18434 -104300,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(NC(C)=O)cc1,0,0.36260867,6649 -104313,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.17347036,17939 -104326,Cc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C,0,0.12553452,21294 -104341,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.43583,4440 -104357,NNC(=O)c1ccc2ccccc2n1,0,0.47151604,3622 -104366,CCOc1ccccc1N1CC(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1=O,0,0.17618906,17732 -104367,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1OC,0,0.17329726,17952 -104379,COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.24441853,12720 -104391,O=C(CNC(=O)c1ccccc1Cl)OCC(=O)N1CCc2ccccc21,0,0.14903162,19766 -104427,Cc1ccc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)o1,0,0.52233905,2703 -104429,COc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1OC,0,0.1443951,20058 -104462,N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.27004102,11084 -104495,COc1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1,0,0.13921784,20389 -104522,CCc1ccc(NC(=O)c2ccccc2Br)cc1,0,0.3245201,8179 -104530,Cc1cccc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)c1,0,0.12372184,21391 -104540,O=C(COC(=O)c1cccnc1Cl)Nc1ncc(Cl)cc1Cl,0,0.18704441,16923 -104544,COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2F)c1,0,0.14739883,19879 -104559,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.23114999,13661 -104592,CNC(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.1640101,18676 -104607,COc1ccc(Oc2ncnc3sccc23)cc1,0,0.4022901,5320 -104629,O=C(Cc1ccccc1Cl)Nc1cccnc1,0,0.22933412,13787 -104676,Cc1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1,0,0.30511972,9121 -104677,CCC(C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)C1CCS(=O)(=O)C1,0,0.20672484,15464 -104678,Cc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.3638693,6607 -104679,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.16012232,18943 -104696,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl,0,0.31378695,8693 -104714,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ncc(Cl)cc1Cl,0,0.17189336,18077 -104727,COc1cc(OC)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.24844263,12459 -104774,CCC(C)/C(C)=N/NC(=O)c1ccccc1OCCOc1ccccc1,0,0.53458774,2493 -104777,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.11396253,21935 -104785,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccc(F)cc2)CC1,0,0.4625063,3816 -104823,CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.20613359,15502 -104852,O=C(COC(=O)c1ccc(F)cc1F)NC1CC1,0,0.07384308,23453 -104893,Cc1c(C=O)c(Cl)n(C)c(=O)c1C#N,0,0.5082393,2939 -104897,CC(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.3067618,9035 -104906,C/C(=N\Nc1cccc(Cl)c1)c1ccncc1,0,0.35320932,7000 -104921,COc1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1,0,0.20708129,15443 -104928,C=CCn1c(C)cc(C2=NNC(=Nc3ccc(C)cc3)SC2)c1C,0,0.7459223,476 -104938,COc1ccc(CCNc2ncnc3sccc23)cc1OC,0,0.47947177,3474 -104965,CC/C(=N\NC(=O)OC)c1ccc(OC(F)F)cc1,0,0.25971144,11736 -104969,CSCCCNC(=S)N1CCc2ccccc2C1,0,0.33865282,7592 -104977,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2N)c([N+](=O)[O-])cc1C,0,0.15377483,19417 -104990,COc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1OC,0,0.25177485,12250 -105003,CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C,0,0.23900089,13083 -105004,C=CCNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1,0,0.28440908,10254 -105037,CCc1cc(CN2CCOCC2)c(NC(=O)c2ccccc2)s1,0,0.33715242,7648 -105053,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C,0,0.14556126,19998 -105056,COc1cc(CCC(=O)OCC(N)=O)cc(OC)c1OC,0,0.1544949,19362 -105057,CCOc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1OCC,0,0.099692605,22636 -105075,Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.42135206,4806 -105076,COc1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1,0,0.47985664,3463 -105083,CCOc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.16346185,18712 -105099,Cc1ccccc1NC(=S)Nc1cccc2cnccc12,0,0.52850217,2596 -105100,COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC,0,0.42846605,4599 -105104,CCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.21824513,14580 -105136,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1C=O,0,0.3224964,8270 -105164,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.25494954,12048 -105201,Fc1ccc(-n2c(CN3CCCCC3)n[nH]c2=S)cc1,0,0.18744531,16887 -105238,CSc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.15741228,19139 -105242,CCC(CO)n1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.2978262,9527 -105250,COc1ccc(C2=NCC(CBr)S2)cc1,0,0.20335357,15719 -105251,CC(C)(C)c1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.12611984,21251 -105260,O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2cccnc2)nc2ccccc12,1,0.7687917,372 -105294,Cc1ccccc1OCC(=O)OCC(=O)NCC1CCCO1,0,0.07245251,23488 -105297,O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1,0,0.1330366,20801 -105306,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.20023048,15954 -105348,COc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1,0,0.31972584,8390 -105359,COc1cccc(NC(=O)C(c2ccccc2)N2CCCC2)c1,0,0.18557125,17025 -105371,Fc1ccc(Nc2ccc3ccccc3n2)c(F)c1,0,0.50648767,2970 -105376,NC(=O)NOCc1ccccc1,0,0.18394938,17154 -105412,COc1ccccc1NC(=O)NCCN1CCN(C(=O)Nc2ccccc2OC)CC1,0,0.19830213,16103 -105426,COc1cc(SC)ccc1C(=O)Nc1c(Cl)cncc1Cl,0,0.46880797,3687 -105433,CN(CCC#N)C(=O)COC(=O)c1ccccc1OCc1ccccc1Cl,0,0.25474998,12061 -105435,CSCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.2069334,15452 -105453,O=C(NCCCO)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.29763368,9543 -105474,FC(F)Oc1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.44495177,4210 -105480,N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14504515,20020 -105482,CSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1,0,0.15937601,18999 -105531,O=C(CN1CCN(c2ccc(F)cc2)CC1)NC(=O)NCc1ccco1,0,0.18337019,17200 -105538,CC(C)(C)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.12198781,21491 -105555,O=C(COc1ccccc1Cl)c1ccc[nH]1,0,0.28161553,10404 -105588,Cc1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.0709591,23516 -105599,CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.20313308,15741 -105610,COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.43190062,4532 -105652,CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)cc3)c2c1C,0,0.6583424,1051 -105666,N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1,0,0.0895183,23025 -105701,Cc1cc(NC(=O)CN(C)C)c([N+](=O)[O-])cc1C,0,0.2772403,10655 -105704,Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.23837823,13142 -105713,COc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,0,0.25658473,11932 -105731,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1c(C)noc1C,0,0.15137914,19581 -105732,Cc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1,0,0.38073435,6020 -105736,COc1ccccc1NC(=O)Cn1c(=O)c(N(C)C)c(N)n(C)c1=O,0,0.18671036,16947 -105738,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,0,0.25604174,11969 -105744,CCCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O,0,0.16014744,18938 -105764,Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O,0,0.11964168,21613 -105777,Cc1ccccc1NC(=O)COC(=O)CCSc1ccccc1,0,0.10962441,22185 -105778,COCCn1c(=S)[nH]c2ccccc21,0,0.26377356,11471 -105821,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C,0,0.16763856,18395 -105830,CCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC,0,0.103191,22499 -105833,COc1cccc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1,0,0.15330055,19456 -105844,Cn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.309099,8927 -105846,CC(C)N(C(=O)COC(=O)c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)n1)C(C)C,0,0.11315713,21989 -105853,COc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C)cc1,0,0.20849623,15332 -105855,CC(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.21534242,14788 -105861,CC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.4137005,5010 -105872,CN(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.13349277,20769 -105897,O=Cc1c(Cl)nc2ccccn12,0,0.47623155,3524 -105917,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC,0,0.16981338,18220 -105921,Cn1c(SCCC#N)nnc1-c1ccccc1F,0,0.23094508,13674 -105932,CCc1cc(SC#N)ccc1N,0,0.2886821,10009 -105946,COc1cccc(NC(=O)C(Sc2nnnn2C)c2ccccc2)c1,0,0.2242891,14137 -105993,COc1ccccc1/C=C/C(=O)OCC(=O)NCCC1=CCCCC1,0,0.13569854,20614 -106011,CN1CCN(NC(=S)NC(C)(C)CC(C)(C)C)CC1,0,0.36821127,6459 -106041,NC(=Nc1ccccc1)c1ccccc1,0,0.42139283,4805 -106046,CC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1,0,0.35606292,6881 -106047,CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)C(N)=O)c2C)cc1,0,0.23252368,13572 -106057,COCCNC(=S)N(c1ccccc1)C(C)C,0,0.2833074,10310 -106073,CNc1nc(C)c(C(C)(C)C)s1,0,0.29062104,9901 -106079,COc1ccc(NC2=NC(C)(C)CS2)cc1,0,0.3309945,7907 -106086,COc1ccc(OC)c(NC2=NCCCS2)c1,0,0.31391537,8687 -106094,O=C(CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1,0,0.14578046,19986 -106109,CN(CCc1ccccn1)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.2572481,11882 -106123,C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Br,0,0.32149473,8310 -106136,COc1cccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)c1,0,0.50276107,3035 -106150,Cc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2ccccc2)c1,0,0.34630913,7268 -106192,COc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.5141814,2843 -106206,COC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.21697196,14662 -106238,COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1,0,0.20569229,15546 -106248,Cn1c(SCCOc2ccccc2F)nc2ccccc2c1=O,0,0.3142131,8667 -106262,COc1ccc(OC)c(C2(O)CSC(=Nc3cccnc3)N2Cc2ccco2)c1,0,0.48402667,3383 -106284,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2F)cc1,0,0.1961816,16246 -106319,CC(=O)c1ccc(NC(=O)C(C)NCc2ccccc2Cl)cc1,0,0.3229429,8252 -106322,CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1,0,0.18937355,16752 -106334,CN(C)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.14403959,20076 -106390,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N2CCc3ccccc32)C(C)C)c1,0,0.11656844,21779 -106420,Cc1ccc(C)n1Cc1ccccc1Cl,0,0.32043606,8349 -106426,Cc1c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.054923553,23736 -106440,CC(NC(=O)c1ccccc1N)c1ccccc1,0,0.25708237,11898 -106441,O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21,0,0.7450408,481 -106464,CSCCC1NC(=O)N(C(C)C(=O)Nc2cc(Cl)cc(Cl)c2)C1=O,0,0.1788044,17537 -106479,COc1ccc(OC)c(NC2=NCCS2)c1,0,0.2937088,9742 -106489,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.044045758,23805 -106504,CNC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.1932885,16455 -106527,Cc1ccc(C)c(NC(=S)/C(=C(\[O-])c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1,0,0.24033393,12995 -106529,Fc1cccc(F)c1/C=N/Nc1ccccn1,0,0.44993892,4102 -106540,CC(Cc1cccs1)NCc1ccccc1,0,0.32912916,7982 -106541,Cc1cc(C)cc(N(CCC#N)C(=O)CSC2=Nc3ccccc3C3CC=NN23)c1,0,0.3171162,8521 -106560,CC(OC(=O)CNC(=O)c1ccco1)C(=O)N(C)c1ccccc1,0,0.12725121,21199 -106561,CC(=O)Nc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.18141869,17350 -106577,NC(=O)COC(=O)CC1CC2CCC1C2,0,0.055481832,23731 -106591,CCOC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(C)cc1,0,0.16118208,18861 -106664,CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCCCC1,0,0.49547583,3169 -106676,COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.06691829,23589 -106681,NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.20059219,15918 -106685,CC(=O)c1ccccc1NCC(=O)Nc1ccc(C)cc1,0,0.2500377,12354 -106687,Cc1ccc(CSc2ncnc3ccccc23)cc1,0,0.36239532,6657 -106705,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1-c1ccccc1,0,0.42409056,4715 -106716,Cn1cnnc1SCC(=O)Nc1ccc(OC(F)F)cc1,0,0.122123666,21484 -106721,Cc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.32195497,8289 -106734,CC(Cc1cccs1)NCc1ccc(Cl)cc1,0,0.30603266,9074 -106766,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)C)ccc12,0,0.16108756,18869 -106773,CCCCNC(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.1170622,21750 -106784,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Cl,0,0.121625654,21510 -106785,c1ccc(CSc2ncnc3ccccc23)cc1,0,0.3946631,5568 -106803,O=C1COc2ccc(C(=O)COC(=O)Cc3ccccc3F)cc2N1,0,0.24484254,12695 -106811,CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5676485,1984 -106839,CCNc1nc(NCC)n2c(SCC(=O)c3ccccc3Cl)nnc2n1,0,0.22319953,14218 -106854,COc1ccccc1CC(=O)Nc1ccc(F)cc1F,0,0.17945734,17487 -106855,CC(=O)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C2CC2)cc1,0,0.27502182,10786 -106875,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.19277206,16499 -106904,FC(F)Sc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.4048703,5243 -106909,COCC(C)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.3362014,7692 -106912,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])nc2)CC1,0,0.25212586,12229 -106922,O=c1c2ccccc2nnn1COc1cccc(Cl)c1,0,0.336412,7678 -106928,NC(=O)C(=O)NN=C1C2CC3CC(C2)CC1C3,0,0.2887153,10008 -106930,CC/C(=N\NC(=O)C1CC1)c1cccc(Cl)c1,0,0.31940055,8414 -106944,CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O,0,0.4888004,3285 -106983,CCOC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.70967776,686 -106986,C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C,0,0.34614667,7274 -106988,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.2543781,12083 -107031,Cc1ccccc1NCc1nnc2n1CCCCC2,0,0.10882917,22231 -107048,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.2687623,11165 -107058,O=C(COC(=O)/C=C/c1ccco1)Nc1ccccc1,0,0.20153265,15843 -107074,C(=N/N=C/c1ccccc1)\c1ccccc1,0,0.6246976,1352 -107076,CC(NC(N)=O)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.1628645,18749 -107084,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1,0,0.41831332,4882 -107091,N#Cc1ccc(OCc2nnc3n2CCCCC3)cc1,0,0.11975306,21602 -107126,CCNc1nc(NCC)nc(N/N=C/c2ccc(Br)cc2)n1,0,0.5782155,1850 -107131,Cc1ccc(NC(=S)N(N)CCO)cc1,0,0.36921716,6421 -107152,COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC,0,0.7606853,403 -107163,Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1,0,0.101811394,22543 -107180,O=C1CC(/C=C/c2ccccc2)=Nc2ccccc2N1,0,0.83405256,164 -107218,CCCC(NCC(O)COc1ccc(-c2ccccc2)cc1)c1ccccc1,1,0.38118517,6006 -107228,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.17740348,17637 -107236,COC(=O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.8091663,228 -107249,Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1,0,0.07063437,23520 -107261,Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-],0,0.48321986,3398 -107271,O=C(COC(=O)COc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.15769094,19117 -107282,O=[N+]([O-])c1ccccc1N/N=C1\CC2CC=CC12,0,0.27267396,10931 -107296,Nc1nnc(C(F)(F)F)s1,0,0.16252561,18774 -107303,c1ccc(Nc2nc3ccccc3s2)cc1,0,0.51571727,2814 -107312,c1cnc2nc(CSc3ncn[nH]3)cn2c1,0,0.13961464,20360 -107327,CC1CCCCN1C(=O)COc1ccc2ccc(=O)oc2c1,0,0.17012566,18200 -107335,O=C(NCCc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1Cl,0,0.3701405,6396 -107359,COC(=O)C(CCSC)NC(=O)/C=C/c1ccc(OC)cc1,0,0.28976253,9948 -107393,COc1ccc(C(=O)NCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.079360716,23323 -107407,COc1cccc(OC)c1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.14557536,19997 -107443,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(OC)c(OC)c1,0,0.26582086,11338 -107448,CCOc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.20894054,15287 -107455,Cc1c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cccc1[N+](=O)[O-],0,0.12303943,21434 -107456,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3)ccc21,0,0.6544353,1091 -107462,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2,0,0.4025992,5310 -107467,CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C,0,0.28649026,10137 -107481,CC(C)N(C(=O)COC(=O)[C@H](C)NC(N)=O)c1ccccc1,0,0.11339438,21973 -107508,Cc1ccc(CNC(=O)c2cccnc2Cl)cc1,0,0.23937137,13061 -107519,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.24761301,12500 -107548,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CCc3ccccc3)C2=O)cc1,0,0.21002215,15213 -107638,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1,0,0.36788958,6466 -107639,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1,0,0.18177006,17312 -107643,CCCCC(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1,0,0.39349422,5609 -107663,CC(C)CCNC(=O)COC(=O)/C=C/c1ccc2ccccc2n1,0,0.15576705,19247 -107681,CCOC(=O)/C(C#N)=C1/C=C(C)c2ccccc2N1,0,0.42008892,4840 -107708,c1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)ncnc3s2)cc1,0,0.6078174,1533 -107719,CCC(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1ccccc1,0,0.14769672,19864 -107735,NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.19116472,16634 -107749,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.07751841,23382 -107768,COc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC,0,0.7226316,596 -107770,COc1ccccc1NC(=O)NCC(=O)Nc1c(C)cccc1C,0,0.2161327,14742 -107794,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)c1,0,0.2646083,11411 -107804,CCNc1ccc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc1[N+](=O)[O-],0,0.08196565,23250 -107820,Cc1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.12792185,21156 -107837,C/C(=N\NC(=S)NC(C)C)c1ccco1,0,0.43435627,4465 -107856,CC(C)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n[nH]1,0,0.24424784,12732 -107904,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC,0,0.15613188,19227 -107925,CC(C)CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.33727598,7639 -107931,C/C(=N\Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1,0,0.23219296,13593 -107953,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.1776512,17613 -107963,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1,0,0.1104507,22143 -107974,CCOC(=O)N/N=C/C(Cl)=C/c1ccccc1,0,0.5482065,2286 -108019,O=C(COC(=O)/C=C/c1ccccc1Cl)NC1CCCCCC1,0,0.105456606,22396 -108022,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc2c(c1)OCCO2,0,0.25198027,12236 -108044,COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.24687491,12559 -108075,CCCCNC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.12810469,21138 -108089,CC(NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1,0,0.1739547,17900 -108114,COc1cc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OC(F)F,0,0.6310909,1286 -108131,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCOCC1,0,0.14930424,19743 -108140,NC(=O)NC(=O)CSc1ccccc1,0,0.20614627,15501 -108147,CCOc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.45172995,4066 -108149,CC1CCCCN1C(=S)NCc1ccco1,0,0.29156098,9847 -108204,CSc1ccccc1NC(=S)NC1CCCCC1,0,0.2988003,9472 -108206,Cc1nnc(SC(C)C)n(N)c1=O,0,0.15042374,19647 -108207,O=C(N/N=C/c1ccc(Br)s1)c1ccncc1,1,0.6286363,1316 -108214,CC(C)(C)C(=O)COC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.31716835,8514 -108243,COC(=O)c1ccc(CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.1308405,20957 -108261,N#Cc1ccc(OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.24957925,12390 -108283,N#CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.13881192,20422 -108286,C=Cn1ccnc1P(=S)(c1ccccc1)c1nccn1C=C,0,0.33775577,7620 -108297,Cc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-],0,0.37082824,6370 -108351,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OCC,0,0.16495252,18606 -108367,CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(C)s1,0,0.38947558,5717 -108378,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(=O)n2ccsc2n1,0,0.2562281,11956 -108401,O=C(Cn1cnc2ccccc2c1=O)NCc1cccs1,0,0.18985124,16720 -108440,Cc1cc(NC(=O)CC(F)(F)F)n(-c2ccccc2)n1,0,0.2975371,9550 -108445,[N-]=[N+]=NCc1cn2cccnc2n1,0,0.124750905,21337 -108460,O=C(ONC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.20716424,15441 -108469,O=C1CCC/C1=C\c1ccccc1,0,0.34530553,7309 -108472,COCc1cnc(C)nc1N,0,0.21238735,14998 -108506,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(F)c2)c(=O)n(C)c1=O,0,0.22344743,14200 -108525,CN1CCN(NC(=S)Nc2ccc(OC(F)F)cc2)CC1,0,0.28311718,10319 -108536,CCCn1c(NC(=O)c2ccccc2Br)nc2ccccc21,0,0.50255924,3039 -108544,COC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.1394762,20369 -108551,CN1/C(=C\C=C(C#N)C#N)C(C)(C)c2ccccc21,0,0.62636274,1334 -108559,CC(C)C(=O)Nc1nnc(NC(=S)Nc2ccccc2)s1,0,0.25488344,12055 -108582,CNC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.21873121,14555 -108585,CC(C)c1ccc(C(N)=S)cc1,0,0.29842997,9494 -108589,CCn1c(SCC(=O)N2CCCC2)nc2ccccc21,0,0.12425718,21358 -108591,CCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC,0,0.13947234,20370 -108597,COCCN(CCOC)C(=S)Nc1ccccc1Cl,0,0.33769536,7621 -108611,CCN(C(=O)COC(=O)c1c(C)noc1C)C1CCS(=O)(=O)C1,0,0.100424714,22607 -108623,CN(CC(O)COC(c1ccccc1)c1ccccc1)C1CCCCC1,0,0.29718694,9569 -108624,CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCOCC1,0,0.087328374,23099 -108645,COCC(C)n1c(SCc2cc(C(=O)OC)c(C)o2)nc2ccccc2c1=O,0,0.24055304,12977 -108648,Cc1ccccc1-n1c(C)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.055325102,23734 -108658,CCn1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccc(C)nc21,0,0.5044259,3009 -108683,OC1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1,0,0.25192562,12240 -108685,CCOc1cc(Br)c(C=O)cc1OCC,1,0.5580585,2137 -108694,CCCC(C)NC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.18911304,16765 -108697,CCOC(=S)SCC(=O)Nc1nc(C)c(C)s1,0,0.31573611,8587 -108699,CC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O,0,0.31040725,8862 -108716,CCOc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.39930275,5414 -108721,C=CCn1c(SCC(=O)NCCCC(=O)OCC)nc2scc(-c3ccco3)c2c1=O,0,0.20803308,15363 -108724,COCCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1,0,0.39896637,5428 -108807,CSC(=S)N/N=C/c1ccccc1,0,0.5634315,2054 -108817,CC(NC(=O)c1ccc(Cl)cc1Cl)C(c1ccccc1)N1CCOCC1,0,0.12670861,21220 -108869,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.14022018,20325 -108898,COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=O,0,0.27105087,11024 -108907,CC(C)CNC(=O)NC(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.05605798,23726 -108908,CCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.08705791,23108 -108960,Cc1ccc(C)c(SCC(=O)Nc2cccnc2Cl)c1,0,0.3164641,8552 -108971,C/C(N)=C(/C#N)C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C,0,0.055907343,23729 -108997,N#Cc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCC2,0,0.33956015,7552 -109024,CS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.24518037,12674 -109036,CCN(C(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)C1CCS(=O)(=O)C1,1,0.11561967,21854 -109043,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.14267747,20165 -109047,Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.076344125,23407 -109053,COc1ccc(NC(=O)CSc2nccn2C)c([N+](=O)[O-])c1,0,0.20293838,15757 -109066,CCN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O,0,0.5330544,2524 -109078,CCc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2ccncc2)cc1,0,0.112803236,22010 -109100,Cc1ccc(Cc2c[nH]c(=S)s2)cc1,0,0.23578565,13344 -109102,CCCN(C(=O)CCl)C1=CCCCC1,0,0.8955625,65 -109108,CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1,0,0.89820504,62 -109140,O=C(Cc1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1,0,0.32292774,8253 -109172,CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)C1CCS(=O)(=O)C1,0,0.11505992,21883 -109178,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.19086817,16651 -109207,COc1cc(Cl)c(C)cc1NC(=O)CNC(C)c1ccccc1OC,0,0.39406648,5586 -109211,O=C(CN1CCCCCCC1)Nc1ccc(Cl)cc1Cl,0,0.20849259,15335 -109214,COCCNC(=S)NNc1cccc(C(=O)O)c1,0,0.12963538,21032 -109216,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1,0,0.4851445,3361 -109223,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.16714539,18442 -109226,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(OC(F)F)cc1,0,0.12749642,21178 -109233,COc1cc(C(=O)OCC(C)=O)cc(NC(=O)c2ccco2)c1OC,0,0.25571373,11996 -109243,CCc1cc2c(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ncnc2s1,0,0.18516451,17061 -109244,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-],0,0.6056346,1566 -109257,CCOc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1,0,0.35392538,6973 -109270,COCCN(C(=O)CSc1nc2ccccc2c(=O)n1C(C)COC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16217448,18800 -109275,NC(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.082115464,23245 -109280,COC(=O)CCn1c(C)cc(C(=O)COc2ccccc2C(N)=O)c1C,0,0.16450301,18643 -109302,COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc(OC)c1O,0,0.8296365,169 -109307,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.2465142,12584 -109327,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1-n1cccc1,0,0.5493929,2269 -109334,COc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.19255419,16519 -109339,O=C(CCc1c[nH]c2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.14627433,19951 -109348,CC(C)CC(NC(N)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.22693738,13954 -109356,COc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,0,0.16884339,18303 -109366,CN(Cc1cccs1)C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.19041586,16684 -109369,O=C(COC(=O)c1ccccc1O)NCCCc1ccccc1,0,0.17265901,18008 -109372,Cc1ccc(Cl)cc1NC(=O)c1ccccn1,0,0.38592407,5848 -109389,COc1ccccc1NC(=O)CN1CC(=O)Nc2ccccc21,0,0.20788436,15381 -109398,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.24577104,12635 -109409,Cc1csc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1,0,0.15924422,19006 -109419,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(C(F)(F)F)cc1,0,0.45874292,3905 -109423,CN(C)C(=O)CSc1ncnc2scc(-c3ccccc3)c12,0,0.36422464,6595 -109428,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Br)cc1,0,0.17941697,17491 -109429,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.3301546,7938 -109444,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)c(OC)c1,0,0.30761674,8997 -109446,O=C(COC(=O)/C=C/c1cccc(F)c1)NNC(=O)c1ccccc1,0,0.21617703,14735 -109463,C=CCn1c(SCC(=O)NC(=O)NC)nnc1C1CCCCC1,0,0.08797108,23074 -109468,CCC1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(C(=O)OC)cc2)C1=O,0,0.4115019,5066 -109471,CN(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.12770775,21166 -109493,NNc1ccc(Cl)nn1,0,0.33134383,7894 -109502,COc1cccc(NC(=S)/C(=C(\[O-])c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1,0,0.31767637,8489 -109512,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(Cl)s1,0,0.382175,5961 -109525,Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.10053015,22604 -109531,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl,0,0.22477213,14104 -109541,CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C,0,0.62894064,1309 -109544,Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)cc3N)cc2)cc1,0,0.21112798,15097 -109550,CC1CCc2sc(C(=O)OCC(=O)NC(C)C)cc2C1,0,0.122370735,21471 -109553,CN(C)CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1,0,0.32720694,8056 -109565,O=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1,0,0.7209754,604 -109572,CC(C)CN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14806388,19832 -109582,CC(C)C(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.13025053,20995 -109588,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.2539707,12102 -109591,CN(C)C(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1,0,0.44681117,4166 -109602,CNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.24731462,12522 -109613,CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1,0,0.22870463,13837 -109617,N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1588983,19033 -109622,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C)cc1,0,0.25326136,12145 -109637,NNc1nc(C(F)(F)F)nc2ccccc12,0,0.43719977,4410 -109641,N#CCSc1nn(-c2ccc(F)cc2)c(=S)s1,0,0.29393083,9728 -109646,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.3057545,9085 -109660,CC1CN(C(=O)C(C)N2CCN(c3ccccc3Cl)CC2)CC(C)O1,0,0.25537705,12021 -109689,C/C(=N\NC(=O)c1cc(-c2ccccn2)nc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.6964971,770 -109701,CCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21,0,0.49805838,3115 -109702,Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2ccccn2)n1,0,0.1997604,15993 -109707,Cc1cc(C)cc(NC(=S)/C(=C(\[O-])c2ccc(Cl)cc2Cl)[n+]2ccccc2)c1,0,0.30002996,9387 -109734,Cc1ccc2nc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.23398238,13466 -109748,CNC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1,0,0.5118577,2888 -109753,CC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.5589542,2114 -109764,COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1,0,0.2939675,9725 -109793,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.21212754,15013 -109817,Cn1ccnc1Sc1ccccc1[N+](=O)[O-],0,0.35481888,6940 -109818,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)cc1)c1ccccc1,0,0.32065845,8342 -109824,CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCC(C)CC1,0,0.11841171,21673 -109857,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.10564415,22386 -109872,COCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.19138794,16610 -109882,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.20555188,15557 -109908,Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1,0,0.470319,3641 -109939,CCC(C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1,0,0.08300985,23219 -109947,Cc1ccc(C)c(C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1,0,0.28036785,10470 -109982,CC(C)n1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.18469349,17096 -109994,C=C(C)C(=O)OCC(=O)NCc1ccccc1,0,0.2073055,15430 -109998,COc1cccc(CN(C)CC(=O)NCc2ccccc2Cl)c1OC,0,0.2581456,11832 -110001,CC(=O)c1ccc(N2CCN(CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)cc1,0,0.12624662,21244 -110014,Cc1ccccc1-n1cc[nH]c1=S,0,0.28865862,10012 -110020,COc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)c(OC)c1,0,0.26238826,11562 -110033,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1,0,0.22897068,13816 -110059,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.22119515,14368 -110061,Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.3441109,7356 -110063,CSc1ncccc1C(=O)NCCc1ccccc1,0,0.13743155,20506 -110070,CN(C)C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.39683065,5498 -110084,COc1ccc(Br)cc1CN(C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.36542317,6560 -110093,COc1ccc(-c2csc3nc(C)nc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c23)cc1OC,0,0.5296357,2576 -110111,COc1ccc(/C=C/C(=O)O/N=C(\N)c2cccnc2)cc1OC,0,0.60057503,1614 -110120,C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,0,0.17115235,18137 -110124,COc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.19452177,16367 -110128,COCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.122654,21455 -110131,CC(C)N(C(=S)Nc1cccnc1)c1ccccc1,0,0.20785992,15384 -110145,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1C,0,0.21173047,15048 -110153,Cc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1,0,0.23393773,13468 -110158,O=C(COC(=O)c1ccncc1)Nc1ccccc1,0,0.13306555,20800 -110184,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.07497483,23430 -110188,COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2,0,0.27563384,10747 -110192,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1,0,0.27165726,10995 -110197,COc1ccc(/C(C)=N/NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1,0,0.47330746,3579 -110203,CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1,1,0.919791,39 -110210,CC(OC(=O)C1=COCCO1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.13709246,20531 -110220,O=C(O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.09433791,22873 -110232,CCOc1ccccc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.21080706,15128 -110238,CCSc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.32865167,7999 -110240,CC(C)OP(=O)(O)NC(=O)c1ccccc1,0,0.09203537,22942 -110247,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.29037455,9913 -110257,COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.57475376,1889 -110260,CCOc1cc2c(cc1/C=C/C(=O)O)OC(C)C2,0,0.40940508,5108 -110261,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.49835753,3112 -110265,C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.34187177,7444 -110277,O=C(Cc1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18185185,17302 -110294,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCC(C)CC2)cc1,0,0.10224959,22527 -110301,CCOc1ccccc1C(=O)NC(C(=O)NCc1ccccc1OC)C(C)C,0,0.1591756,19013 -110306,COc1ccc2nc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)sc2c1,0,0.7834552,313 -110313,CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCCC2)c1,0,0.21003029,15211 -110316,CC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.39100787,5682 -110330,Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)o1,0,0.08334205,23214 -110333,COc1cccc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.36411875,6596 -110353,COc1ccc(NC(=O)CSc2nc(C)cs2)c(OC)c1,0,0.21508205,14802 -110355,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.117930725,21699 -110377,COc1ccccc1NC(=O)CN1CCSc2ccccc21,0,0.09651311,22789 -110393,CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.23320374,13517 -110401,COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC,0,0.19579236,16277 -110414,Cc1csc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.25513294,12039 -110415,COc1cc(OC)c(NC(C)C(=O)NCc2ccccc2)cc1Cl,0,0.3015446,9307 -110425,Fc1ccc(-c2csc(-c3ccccn3)n2)cc1F,0,0.4387403,4370 -110444,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1,0,0.28106114,10430 -110485,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(Br)cc1,0,0.1774322,17635 -110486,CC(=O)NC(CC(=O)N(C)Cc1cccc(Cl)c1Cl)c1ccccc1,0,0.14456305,20044 -110521,Cc1cc(NC(=O)CSc2ccc(F)cc2)no1,0,0.21072194,15138 -110544,Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C,0,0.44886047,4129 -110592,CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)CC(=O)NC(C)C,0,0.14479096,20032 -110615,CCOc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1,0,0.5649999,2037 -110661,CCOc1cccc2cc(C(C)=O)oc12,0,0.28773826,10058 -110666,CC(C)(C)C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.07064096,23519 -110691,CCOP(=O)(OCC)c1nc(-c2ccc(OC)cc2)oc1N1CCOCC1,0,0.24967338,12381 -110714,COc1cc2nc(CN(C)Cc3ccc(SC)cc3)[nH]c(=O)c2cc1OC,0,0.48242664,3416 -110720,CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCC1CCCO1,0,0.102425374,22518 -110731,CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12091535,21548 -110741,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2F)cc1,0,0.14662848,19927 -110756,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccnc2)nc1,0,0.32517228,8146 -110759,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1F,0,0.13703129,20535 -110776,Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)O)cc12,0,0.26461196,11410 -110793,CCCn1c(O)c(N=N)c2ccccc21,0,0.31872723,8444 -110808,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C,0,0.3478391,7203 -110822,CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)nc2)CC1,0,0.21116991,15092 -110845,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.08546361,23158 -110865,Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.5150573,2827 -110886,CCN(CC(=O)NCCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.2438669,12753 -110907,Cc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1,0,0.22905728,13808 -110934,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)nc3sc4c(c23)CCC4)cc1,0,0.40659437,5189 -110947,COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.3327848,7831 -110949,CCN(CC)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl,0,0.21547937,14778 -111008,COc1ccc(S(=O)(=O)NC(CCSC)C(=O)NC2CCCCC2)cc1,0,0.1521214,19533 -111019,CCCn1c(SCC(=O)NCc2ccc(F)cc2)n[nH]c1=O,0,0.15902403,19025 -111029,O=C(O)Cc1csc(-c2ccccc2)n1,0,0.16510816,18595 -111030,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O,0,0.20103724,15873 -111035,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(C(C)C)n1,0,0.14742209,19878 -111038,CC(C)CCNC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn(CCC(C)C)c1=O,0,0.2088367,15298 -111041,CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCS(=O)(=O)C1,0,0.11723197,21738 -111043,COCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C,0,0.29695022,9575 -111058,O=C(CN1CCN(c2ccccc2O)CC1)NCCCc1ccccc1,0,0.27620414,10713 -111070,CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.2548559,12058 -111082,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1ccccc1,0,0.25018755,12342 -111104,O=C(O)Cc1coc2ccc3ccccc3c12,0,0.22907977,13807 -111106,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.32517466,8145 -111113,CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21451883,14851 -111114,O=C(Nc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.32701403,8070 -111122,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)c1,0,0.08758588,23092 -111146,COC(=O)c1sc(S(=O)(=O)NCCC(=O)O)c(C(=O)OC)c1C,0,0.13584974,20606 -111168,COC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,0,0.44427422,4230 -111170,Cc1c(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.3215272,8308 -111177,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCOC)c1,0,0.06641846,23595 -111188,Cc1nc(-c2ccccc2)ccc1C(=O)O,0,0.3097511,8890 -111194,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(N)=O)cc1,0,0.16834466,18339 -111199,O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.11294291,21998 -111202,COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.17527524,17790 -111227,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCCO2)c1,0,0.11748714,21724 -111243,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccccc1,0,0.16252895,18773 -111258,NC(=O)C(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.26838577,11194 -111261,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)cc2OC)c1,0,0.35842147,6807 -111269,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(CCC#N)Cc1cccnc1,0,0.216867,14675 -111275,C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OCc1ccccc1,0,0.13743407,20505 -111283,O=C(O)Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,0,0.20352256,15708 -111285,C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl,0,0.06837306,23563 -111297,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccccc1OC(F)F,0,0.10346069,22487 -111303,CN1CC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.046074405,23793 -111311,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.22758532,13910 -111328,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.42054427,4829 -111338,COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.21825323,14579 -111352,COc1ccc(S(=O)(=O)N2CCNCC2)cc1OC,0,0.16754678,18403 -111354,O=C(O)c1cccc(Nc2ncnc3sccc23)c1,0,0.20856497,15327 -111372,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(Cc2ccco2)C1,0,0.12650663,21235 -111373,CCOC(=O)C/C(C)=N/NC(=O)CNc1cccc(Cl)c1C,0,0.26138705,11636 -111420,CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1,0,0.18764165,16872 -111429,CC(C)CC(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.07931775,23326 -111441,O=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1,0,0.09761568,22732 -111485,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1,0,0.20261352,15778 -111494,Cc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.34813526,7191 -111503,COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC,0,0.44135055,4309 -111508,CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1,0,0.18619081,16981 -111535,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1ccccc1,0,0.3260368,8114 -111558,CCOC(=O)N1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.13005951,21008 -111571,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.1737585,17914 -111574,O=C(O)c1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.2453796,12659 -111594,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.34370434,7369 -111623,COc1ccc(NC(=O)CCCC(=O)O)cc1Cl,0,0.14151405,20248 -111664,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.19029063,16692 -111692,O=C(OCC(=O)c1ccc[nH]1)c1ccccc1,0,0.19805078,16112 -111703,O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.20044652,15931 -111707,Cc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.13893114,20415 -111714,CC1CCC(NC(=O)CCNC(=O)c2ccccc2)CC1,0,0.1354155,20628 -111722,CC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.19561507,16294 -111752,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1,0,0.19124919,16628 -111764,CCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]c1=O,0,0.19592291,16271 -111772,COc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.48297825,3403 -111774,CCOc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.46916404,3681 -111792,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c1,0,0.16775164,18380 -111794,CC1CCCC(C)N1C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.13183261,20891 -111799,CC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2053694,15568 -111807,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.16612759,18522 -111812,Oc1ccccc1/C=N/NP(=S)(c1ccccc1)c1ccccc1,0,0.81269217,221 -111821,COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O,0,0.39827082,5452 -111828,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.17189926,18076 -111829,CC(=O)NCCNC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.083717436,23203 -111835,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(=O)[nH]c1,0,0.17394787,17902 -111844,CCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.24594669,12624 -111850,COc1ccccc1C(=O)COC(=O)c1ccccc1O,0,0.26667497,11285 -111852,O=C(O)COc1ccc(Nc2ccccc2)cc1,0,0.21130033,15079 -111855,CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1,0,0.33505562,7732 -111871,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.18652458,16959 -111876,C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)cc1,0,0.4572846,3936 -111880,COc1ccccc1-c1nnc(SCC(=O)NCc2cccs2)n1N,0,0.18940242,16749 -111882,CC(C)(C)NC(=O)NC(=O)CSc1nncs1,0,0.13521245,20645 -111888,Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1,0,0.3267006,8087 -111910,COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br,0,0.21599348,14750 -111914,COc1ccc(N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1,0,0.3707141,6374 -111924,Cc1ccccc1/C=N/Nc1ccc(Cl)nn1,0,0.6501183,1124 -111934,Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc21,0,0.47533977,3541 -111943,NS(=O)(=O)c1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1,0,0.37091494,6368 -111962,COc1cc2nc(CN3CCN(C(C)=O)CC3)[nH]c(=O)c2cc1OC,0,0.26903385,11139 -111971,COc1ccc(C2=NN(C(N)=S)C(c3ccco3)C2)cc1,0,0.5338962,2504 -111998,O=C(COC(=O)c1cccs1)NCCCc1ccccc1,0,0.1220672,21486 -112003,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)C1,0,0.17601778,17742 -112011,CCOC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.21669458,14686 -112028,CSc1ccccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.13903366,20412 -112036,CCOC(=O)C(=O)c1c(-c2ccc(C)cc2)nc2ccccn12,0,0.4707842,3635 -112060,CSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.22435768,14129 -112065,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.1814853,17337 -112087,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc2c(c1)OCO2,0,0.20507158,15599 -112088,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NC1CCS(=O)(=O)C1,0,0.20653231,15477 -112090,CN(C)CCNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1,0,0.3272345,8054 -112092,ClCc1cc2ccccc2nc1Cl,0,0.8578381,119 -112096,O=C(COC(=O)COc1cccc2ccccc12)NCC(F)(F)F,0,0.21669118,14687 -112131,CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.10496036,22415 -112144,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N=N/C(C(=O)Nc2ccccc2)=C(/C)O)c1,0,0.31628957,8565 -112184,O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1,0,0.67144334,951 -112199,COc1ccccc1N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,0,0.34541842,7306 -112216,CCOc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.25644615,11942 -112233,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1,0,0.24526522,12667 -112235,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.14182112,20226 -112278,CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nc2ccccc21,0,0.45175093,4065 -112285,Fc1ccc(Nc2nc3ccccc3s2)cc1,0,0.5604418,2093 -112321,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc3c(c2)nc(C)n3CC)cc1,0,0.41780406,4895 -112362,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1,0,0.72800785,563 -112364,Cc1noc(C)c1C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.28481942,10229 -112368,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.26765305,11239 -112388,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(C)(=O)=O,0,0.23829761,13151 -112390,CSCCC(NC(=O)c1ccc(Br)cc1)C(=O)O,0,0.14832583,19820 -112394,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1,0,0.30927604,8920 -112419,CC(c1ccco1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1,0,0.18854815,16808 -112420,CN(Cc1cccs1)C(=O)CSc1nc(N)cc(N)n1,0,0.19761539,16148 -112432,O=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.20943777,15255 -112433,O=C(O)CN1CCCCCC1=O,0,0.09655892,22784 -112463,COc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)cc1,0,0.42785063,4618 -112495,Cc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1,0,0.17429903,17881 -112501,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1c(Cl)cccc1Cl,0,0.109944366,22173 -112534,COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.13412371,20725 -112541,Oc1ccccc1N1CCN(CC(O)COCc2ccccc2Cl)CC1,0,0.31837952,8460 -112559,COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(OC)nc2)c1,0,0.7348421,536 -112565,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)F)cc1,0,0.2636648,11485 -112573,CCc1nnc(NC(=O)c2ccc3nc(CC)c(CC)nc3c2)s1,0,0.48461965,3373 -112596,COc1ccc(CCN(C)C(=O)CSc2nc3ncc(Cl)cc3[nH]2)cc1OC,0,0.1584247,19057 -112597,COc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1,0,0.2114544,15062 -112599,Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C)n2C)n1,0,0.20210388,15817 -112639,COc1ccc(NC(=O)/C(N=Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)=C(\C)O)cc1,0,0.23856601,13122 -112645,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16573106,18554 -112658,O=C(O)CSCc1nc2ccccc2[nH]1,0,0.13761361,20496 -112677,COc1cccc(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1,0,0.2924375,9806 -112679,COc1cccc(C2=NNC(=NCc3ccccc3)SC2)c1,0,0.541236,2386 -112692,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(C)C)ccc1F,0,0.17593622,17747 -112697,COc1ccc(C(CNC(=O)COc2ccc(Br)cc2F)N2CCCC2)cc1,0,0.2805542,10461 -112745,CCc1nnc(NC(=O)c2cccnc2SC)s1,0,0.15745912,19134 -112759,CCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.21500927,14813 -112787,CCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.22164807,14332 -112793,CCOc1ccc(CN(C)C(=S)NCc2ccccc2)cc1OC,0,0.36250803,6652 -112816,CCN(C(=O)CSc1nnc(C)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.055809394,23730 -112821,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(F)cc2)c1,0,0.30330202,9214 -112834,COCCCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1,0,0.20067088,15910 -112835,CCC(c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.17207709,18062 -112842,CC1(c2ccccc2)NC(=O)N(CC#N)C1=O,0,0.20858862,15325 -112901,N#CCCn1cc(C(=O)O)c(-c2cccs2)n1,0,0.09940307,22650 -112910,CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0,0.6684492,974 -112929,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,0,0.0988949,22671 -112934,COc1cc(CCC(=O)NNC(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.37450942,6225 -112943,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1,0,0.11216591,22047 -112990,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC(C)C(=O)c1ccccc1,0,0.38786978,5774 -112999,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.24273008,12833 -113009,CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1O,0,0.23711446,13241 -113016,O=C(O)CNS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.114509,21916 -113018,O=C(O)c1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1,0,0.5980241,1634 -113089,CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1O,0,0.1500525,19679 -113096,COc1cc(/C=N/N2C(C)CCCC2C)cc(Br)c1O,0,0.2173899,14643 -113103,O=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(=S)[nH]c2c1,0,0.31147492,8806 -113112,CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1cscn1,0,0.42547297,4676 -113113,O=C(CSc1ncccc1C(=O)O)c1ccccc1F,0,0.073463716,23467 -113128,CCN1CCN(C(=O)C(N)Cc2ccccc2)CC1,0,0.19145955,16607 -113148,CSCCC(N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)O,0,0.25135204,12267 -113151,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(Br)c1,0,0.26313758,11523 -113166,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.15828648,19071 -113190,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.14341582,20105 -113204,CSc1nc2ccccc2nc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.54625845,2315 -113296,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2F)ccc1N1CCOCC1,0,0.2311057,13664 -113326,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=NCCCCCC(=O)O,0,0.11237046,22033 -113340,CC(/C=C/c1ccccc1)=N\NC(=S)NC(C)C,0,0.6470918,1151 -113350,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccccc2F)c1,0,0.076375455,23404 -113380,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1,0,0.23471439,13423 -113389,CCc1ccccc1N(C(C)=O)c1nc(CCl)cs1,0,0.5242299,2673 -113437,CSc1ccccc1NC(=O)CN1CCCCC1C,0,0.21479172,14829 -113445,COc1ccc(N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.3280077,8019 -113448,COc1ccc(CNC(=O)CSc2nnc(C)c(=O)[nH]2)cc1,0,0.0809535,23284 -113468,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCCl)c1,0,0.6218096,1373 -113479,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.20094149,15881 -113506,COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1,0,0.8010153,251 -113507,C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.1547808,19341 -113513,COc1ccc(O)c(/C=N/N=C2/C(=O)Nc3ccccc32)c1,0,0.8475176,135 -113521,Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.42371765,4731 -113527,Cc1cccc(C(=O)OCC(=O)NCC(C)C)c1O,0,0.19135474,16612 -113531,COc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,0,0.6026598,1591 -113537,CC(C)(C)c1cc(/C=N/OCC(=O)O)cc(C(C)(C)C)c1O,0,0.4286312,4593 -113555,CCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,0,0.12420984,21364 -113561,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cc2ccccc2o1,0,0.4599319,3876 -113562,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.26382104,11467 -113593,CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2)cc1,0,0.65797305,1053 -113603,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1,0,0.31790122,8480 -113616,CCOc1cccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1OC,0,0.7943666,274 -113622,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.26295033,11534 -113630,O=C(CNC(=O)c1ccccc1F)OCc1nc2ccccc2s1,0,0.19791709,16122 -113639,COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,0,0.5815538,1805 -113644,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3o2)c1,0,0.3588361,6791 -113678,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F,0,0.13744831,20501 -113682,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2)cc1OC,0,0.12287056,21446 -113689,COC(=O)/C(=C\c1ccc(O)cc1)c1nc2ccccc2[nH]1,1,0.6842978,853 -113715,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,0,0.13694821,20540 -113725,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O,0,0.76929927,370 -113734,CCCc1cc2c(=O)c(-c3cscn3)c(C(=O)OCC)oc2cc1O,0,0.32399473,8205 -113751,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c([N+](=O)[O-])c1,0,0.14178978,20229 -113754,COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1723149,18040 -113755,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.15381649,19410 -113763,O=C(NC1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16168997,18838 -113765,COc1ccc(NC(=O)CN(C)C(=O)c2oc3ccccc3c2C)cc1,0,0.28582355,10169 -113782,CCOC(=O)Cc1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.34823874,7187 -113786,O=C(CN(CCO)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2066742,15467 -113789,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N(CCC#N)c3ccccc3)ccc12,0,0.16821525,18349 -113796,CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccccc2F)s1,0,0.5177003,2774 -113821,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.35108346,7092 -113837,Cc1ccnc2nc(C(=O)NCc3ccccc3)nn12,0,0.18150562,17335 -113872,CCCOc1ccc(/C=C/C(=O)O)cc1OC,0,0.29752547,9553 -113875,CC(C)CCNC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.1441648,20072 -113885,O=C(O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.10188597,22540 -113897,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10331884,22492 -113911,O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.45133257,4072 -113941,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3C)CC2)cc1,0,0.15314987,19467 -113950,CCSC1=NN2CCS(=O)(=O)N=C2S1,0,0.20566274,15549 -113977,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.1584066,19063 -114001,O=C(NCc1ccco1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.26288998,11538 -114006,Cc1cc(=O)[nH]c(N/N=C/c2ccccc2C(F)(F)F)n1,0,0.61365104,1479 -114015,CCN(CC)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.45725438,3938 -114017,O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.05535971,23733 -114042,C/C(=N\NC(=O)C1CC1)c1ccccc1O,0,0.7581596,412 -114075,O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1cccs1,0,0.45335418,4031 -114087,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c[nH]c2ccccc12,0,0.3387938,7587 -114088,CCC(C)/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.19675599,16209 -114091,COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2OC)cc1Cl,0,0.1591029,19018 -114092,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OCC)c1OCC,0,0.3245343,8177 -114093,CN(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.17002526,18206 -114119,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc(OC)c1,0,0.42398575,4721 -114133,Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)CCC(=O)O)cc1C,0,0.19692016,16198 -114139,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1[N+](=O)[O-],0,0.38112703,6009 -114169,CCCCCN(C(=O)NC(=O)Nc1ccc(C)cc1C)S(C)(=O)=O,0,0.12964894,21030 -114191,Cc1cc(O)c(C(=O)Cc2csc(C)n2)c(O)c1,0,0.3772308,6138 -114193,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)cc1,0,0.6063963,1555 -114200,CN(C)C(CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1,0,0.33494616,7738 -114203,CC(O)CNc1nc2ccccc2n1CC(=O)NCC(F)(F)F,0,0.24500625,12685 -114221,CCOc1ccc(CCNC(=O)COC(=O)c2ccccc2O)cc1OCC,0,0.21774457,14614 -114225,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(F)cc1,0,0.35730937,6844 -114229,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.15491296,19331 -114258,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccccc2F)c1,0,0.1460843,19963 -114261,O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1CCCCC1,0,0.29655468,9595 -114290,CCCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.21231517,15001 -114292,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C,0,0.39214164,5656 -114296,Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N(C)C,0,0.25314787,12150 -114305,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCC(=O)O,0,0.0432097,23810 -114311,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,0.23739243,13216 -114325,CCc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.25239617,12205 -114350,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.1787979,17538 -114373,CNc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.29969114,9412 -114374,CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-],0,0.3799109,6043 -114409,CC(=O)c1ccc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1,0,0.35436693,6960 -114417,CC(=O)N/N=C/C1=CCC2CC1C2(C)C,0,0.52801853,2604 -114419,COc1ccccc1-c1nnc(SCC(=O)NCc2ccco2)n1N,0,0.21204212,15021 -114442,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.17033422,18189 -114482,O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccccc1OC(F)F,0,0.062139362,23660 -114516,COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1OC,0,0.2290015,13812 -114517,C=C(C)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22484729,14098 -114520,COc1ccc(CNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.3159295,8579 -114534,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.33268028,7837 -114576,Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C,0,0.30608642,9069 -114632,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1,0,0.28179753,10394 -114634,NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.11321077,21983 -114641,CCc1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.25915563,11771 -114657,COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1OC,0,0.16050035,18917 -114668,CC(C)CCSc1nc2ccccc2[nH]1,0,0.15713304,19155 -114685,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.1874086,16890 -114692,CN(CC(=O)NCCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17238249,18035 -114712,CC(O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.24318719,12798 -114713,CCOc1ccc(CN(C)C(=O)CCl)cc1,1,0.8180909,201 -114723,CCN(CC)S(=O)(=O)c1ccc(N(C)CCc2ccc(OC)c(OC)c2)nc1,0,0.27014264,11076 -114748,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nccn2C)ccc1C,0,0.20694879,15450 -114755,Cc1sc2nc(CSCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C,0,0.17977943,17460 -114766,O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1,0,0.84044975,150 -114767,COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)O,0,0.09474577,22850 -114800,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.07804203,23366 -114818,Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1C,0,0.21412082,14889 -114822,COc1ccc(OCC(=O)N/N=C(\CCC(=O)O)c2cccs2)cc1,0,0.19484773,16339 -114838,Cc1ccccc1-n1nnnc1SCC(C)C,0,0.121199176,21532 -114841,Cc1cc(C)n2nc(SCC(N)=O)nc2n1,0,0.11398203,21933 -114872,CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.20331302,15724 -114883,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCC(F)(F)F)c1,0,0.1442882,20063 -114894,Cn1cccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08497376,23166 -114913,COc1ccc(S(=O)(=O)NC(C(=O)NCCc2ccccn2)C(C)C)cc1,0,0.13958766,20362 -114956,O=S1(=O)CCN2C=C(Cl)C=C(Cl)C2=N1,0,0.25901005,11778 -114968,CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C(=O)N(C)C)c1C,0,0.18861955,16803 -114976,S=c1ccc2ccccc2[nH]1,0,0.34346288,7379 -114980,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C(=O)O,0,0.28552336,10189 -114990,O=C(OCc1nnc(-c2ccccc2)o1)c1cccnc1Cl,0,0.22691096,13955 -115039,CSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC1CC1,0,0.08874279,23046 -115096,CCc1ccc(-c2nc(CN3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)c(C)o2)cc1,0,0.39536676,5537 -115098,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,0,0.17791303,17587 -115106,COc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.12731877,21190 -115114,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc(F)cc2)n1-c1ccc(F)cc1,0,0.09418453,22879 -115133,CC12CC(NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)c1ccccc1O2,0,0.31221586,8776 -115144,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1,0,0.3027278,9244 -115169,CC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1,0,0.11366912,21959 -115174,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC,0,0.1432272,20117 -115176,COc1ccccc1N1CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.12795964,21150 -115183,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.15170126,19560 -115190,CCOc1ccccc1C(=O)NCCCN1CCN(CCCNC(=O)c2ccccc2OCC)CC1,0,0.2567765,11919 -115206,CCN(CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1cccc(C)c1,0,0.24134426,12919 -115237,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1,0,0.16582498,18546 -115254,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN(CC(C)C)CC(C)C)c(C)o2)cc1,0,0.1081401,22265 -115262,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCC2(CC1)OCCO2,0,0.33308163,7819 -115282,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc(F)cc2)cc1,0,0.106367856,22354 -115317,O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCN(c2ccccn2)CC1,0,0.40444472,5250 -115328,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33666313,7668 -115352,CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.17029122,18191 -115378,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCN1CCOCC1,0,0.2712744,11010 -115394,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1,0,0.0719133,23499 -115441,Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20733649,15426 -115479,Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1C,0,0.32006076,8374 -115506,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ccc21,0,0.20730862,15429 -115507,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1,0,0.1743774,17875 -115517,O=C(O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1,0,0.07468064,23434 -115535,COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.1118052,22072 -115538,COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC,1,0.6660057,989 -115564,C=CCc1cc(OC)ccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1,0,0.19413158,16394 -115602,COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCN(C)CC1,0,0.3093171,8919 -115623,CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.5196152,2743 -115641,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F,0,0.259768,11733 -115647,CCn1cc(C(=O)NCCCN(C)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.2879583,10044 -115661,CCCCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12,0,0.19263032,16515 -115709,O=C(CNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1,0,0.17491852,17825 -115713,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)c1=NC(=O)c1ccco1,0,0.9399348,21 -115730,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2,0,0.3299774,7944 -115758,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21,0,0.23996711,13020 -115762,Cc1cccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c1,0,0.24876608,12435 -115877,CCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1ccc(OC)cc1,0,0.31807965,8471 -115878,COc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC,0,0.123506635,21403 -115926,COc1ccccc1N1CCN(C(=O)c2ccc3ncsc3c2)CC1,1,0.50473845,3007 -115940,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1OC,0,0.16083151,18894 -115942,COc1ccc(C(=O)N=c2sccn2C)cc1,0,0.35458976,6950 -115964,CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1,1,0.55273217,2220 -116001,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC,0,0.2038209,15688 -116007,CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.20338666,15718 -116031,O=C(COC(=O)c1cccc(F)c1)Nc1cccnc1Cl,0,0.10901017,22223 -116070,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccco1,0,0.21202795,15024 -116088,CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCCN(C)C)cc3[N+](=O)[O-])CC2)cc1,0,0.262247,11575 -116090,CCN(CC)S(=O)(=O)c1ccc(=S)[nH]c1,0,0.3090741,8929 -116104,CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.28231242,10363 -116120,Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1,0,0.2112743,15081 -116137,Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1C,0,0.15492228,19329 -116145,CCNc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-],0,0.22165954,14331 -116147,Cc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,1,0.7695332,366 -116151,COC(=O)CCC(=O)c1oc2ccccc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.060154833,23691 -116167,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1,0,0.14414898,20073 -116173,O=C(O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)OCC(F)(F)C(F)F)c1,0,0.04756203,23785 -116178,Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.2001546,15963 -116197,CCN(C(=O)CN1c2ccccc2CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26929325,11127 -116205,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22403668,14161 -116219,COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1,0,0.29862827,9482 -116256,CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.08716335,23104 -116257,CCC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.27938068,10529 -116271,CCCNC(=O)NC(=O)CSc1ccc(C)cc1C,0,0.11033815,22149 -116287,Cc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.092031606,22943 -116310,COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.23199727,13604 -116315,Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,0,0.14013353,20329 -116321,Cc1nn(-c2ccccc2)c(C)c1N,0,0.26496953,11388 -116334,CC(CN1CCCCC1)C(=O)NN,0,0.36491624,6568 -116357,COc1ccc(CCNC(=O)c2cccnc2SC)cc1,0,0.18583848,17005 -116378,COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.18916138,16762 -116387,Brc1cccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)c1,0,0.21828412,14576 -116407,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C,0,0.23825164,13155 -116453,CC(C)CCNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.1612502,18856 -116455,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3C)o2)c1,0,0.12821785,21127 -116544,COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OC)c1OC,0,0.2643797,11431 -116554,C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC,0,0.23069058,13690 -116561,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)c(C)cc23)C1,0,0.24249527,12855 -116574,O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc21,0,0.2129535,14965 -116588,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,0,0.09215632,22938 -116593,CC1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)CC(C)O1,0,0.16095172,18883 -116600,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.19193767,16571 -116625,CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2,0,0.20212859,15812 -116655,Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C,0,0.19015196,16699 -116674,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.16549449,18572 -116702,CCN(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24168484,12900 -116725,C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.08429268,23182 -116739,Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07374567,23456 -116777,COC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.30009186,9384 -116799,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.35448384,6955 -116815,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1,0,0.34995753,7123 -116816,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.08540868,23159 -116907,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N,0,0.40354952,5278 -116919,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.18006116,17440 -116940,Cc1cccc(NC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.21523759,14796 -116946,COc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1Cl,0,0.15093936,19610 -116950,OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1,0,0.40687948,5178 -116952,CCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)c1ccccc1,0,0.19839321,16094 -116957,CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.16532639,18580 -117051,O=C1CS/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)N1,0,0.5242903,2671 -117056,CC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.5187318,2759 -117057,O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.26591572,11330 -117087,NC(=O)c1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.21612853,14743 -117094,CN(C)/C=c1\sc2c(C#N)cc(C(=O)c3ccc(Br)cc3)n2c1=O,0,0.63606364,1239 -117161,O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)Nc1ccc(OC(F)F)cc1,0,0.104198754,22455 -117173,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1OC(F)F,0,0.1433497,20106 -117219,C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1,0,0.47012419,3650 -117235,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.1107749,22119 -117246,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,0,0.63263285,1268 -117259,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC(C)O1,0,0.4577588,3927 -117260,CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,0,0.2643502,11435 -117266,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4OC)nc3C2)c(OC)c1,0,0.76452243,388 -117272,Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1,0,0.48569864,3349 -117280,CCCCn1c(O)c(C(C)=NC(Cc2c[nH]c3ccccc23)C(=O)OC)c(=O)[nH]c1=O,0,0.3192077,8419 -117285,Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1,0,0.10065101,22598 -117308,O=C(CNC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)c(F)c1,0,0.1256543,21289 -117313,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC)c2)cc1,0,0.12942502,21046 -117323,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)[nH]n2)c1,0,0.45690826,3948 -117349,CCCOc1ccc(N2C(=O)CC(N(Cc3ccc(S(N)(=O)=O)cc3)C(=O)CC)C2=O)cc1,0,0.26185066,11601 -117352,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1,0,0.22839217,13854 -117361,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccc(Br)cc1,0,0.14494656,20024 -117381,CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1,0,0.18263572,17253 -117386,COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1,0,0.3422306,7425 -117387,CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.16780925,18373 -117388,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(OC)c1OC)C(C#N)=C(N)O2,0,0.470446,3638 -117397,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.9731418,6 -117442,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(F)cc1,0,0.13687934,20543 -117444,CCN(c1ccc(NC(=O)c2ccc(Cl)nc2)cc1)C(C)C,0,0.4590884,3892 -117452,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.9296483,33 -117455,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1,0,0.5321947,2543 -117469,CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC,0,0.49619645,3149 -117475,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC,0,0.14940567,19733 -117476,COc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)c([N+](=O)[O-])c1,0,0.2642035,11446 -117478,CC(=O)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.38430837,5902 -117507,COC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F,0,0.41433892,4990 -117524,Cc1cc(C)n(CC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1,0,0.17626856,17724 -117526,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.38185677,5974 -117539,COc1cc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc(OC)c1OC,0,0.48066953,3444 -117540,COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.35234177,7035 -117633,Cc1ccc2nc(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)[nH]c2c1,0,0.56790096,1978 -117637,Cc1nc(-c2cccc(Br)c2)ccc1C(=O)O,0,0.27197066,10975 -117663,C=CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.13986763,20346 -117667,COc1ccccc1N1CC(C(=O)Nc2ccccc2N2CCOCC2)CC1=O,0,0.31455725,8646 -117677,COc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.18972537,16729 -117679,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1,0,0.098518014,22690 -117691,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.27861896,10568 -117692,Cc1cc(NC(=O)C(C)C)n(-c2nc3ccccc3s2)n1,0,0.3395464,7553 -117702,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1,0,0.27998063,10494 -117706,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)CO1,0,0.51480967,2833 -117712,COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1,0,0.45647985,3965 -117720,COc1ccc(Cc2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1,0,0.5714269,1932 -117732,COc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O,0,0.23315552,13522 -117753,COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O,0,0.5349431,2486 -117756,COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC,0,0.50092167,3066 -117759,N#Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.4011929,5363 -117768,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NN,0,0.16312835,18732 -117815,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,0,0.34788775,7199 -117830,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O,0,0.684803,847 -117868,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.088326275,23061 -117878,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.15019064,19670 -117886,CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1,0,0.20758389,15406 -117892,C#CCNC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.08137822,23267 -117893,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.1925505,16520 -117897,C#CCNC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1,0,0.12202447,21490 -117898,C#CCNC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.13525307,20640 -117914,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.20864232,15318 -117918,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.19777861,16131 -117922,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C)[C@H]1CCCO,0,0.117819674,21705 -117939,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.1568273,19176 -117954,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C)[C@@H]1CCCO,0,0.11914078,21637 -117955,CC(C)(C)[C@@H]1C=C(C(=O)NCc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.10862285,22245 -117989,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.097192,22750 -117992,CC(C)(C)[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.08692979,23113 -118019,C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.07956873,23319 -118023,NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.14391872,20085 -118035,C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)[C@H](CCCO)[C@@H](OCC)O1,0,0.06820299,23568 -118057,NCCCC[C@H]1CNC(=S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.1359202,20602 -118065,CCCCN1C(=S)NC[C@@H]1C(C)CC,0,0.25949815,11754 -118070,CCCC[C@@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.09329763,22909 -118081,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.19378965,16417 -118100,Cc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.42861152,4595 -118122,O=C(NNc1ncnc2ccccc12)c1cccc(Cl)c1,0,0.5582657,2133 -118129,CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.34060073,7504 -118136,Cn1c(N)c(C(=O)CSc2nnnn2-c2ccccc2)c(=O)n(C)c1=O,0,0.13227946,20865 -118158,COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)cc1,0,0.45503715,3999 -118161,O=C(CC1Sc2ccccc2NC1=O)NCc1ccccc1,0,0.14813289,19828 -118172,O=C(COC(=O)c1ccccn1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.17749617,17630 -118196,O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1cc(Cl)cc(Cl)c1,1,0.15279303,19494 -118207,N=C1c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1,0,0.4766554,3519 -118212,CN(C)CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.32270443,8257 -118217,Cc1cc(C(=O)NN)c(Cl)cc1Cl,0,0.43699342,4419 -118225,O=C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1,0,0.7012362,736 -118229,Cc1cccc(N=Nc2cnc(N)s2)c1,0,0.40427807,5254 -118235,O=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.16240866,18784 -118237,COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1[N+](=O)[O-],0,0.6555326,1082 -118239,NC(=O)c1cnn(-c2cccc(Cl)c2)c1N,0,0.34281144,7404 -118260,CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1562956,19217 -118273,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cccs1,0,0.11342512,21969 -118285,Cc1cc(=O)oc2cc(Oc3ccc(C(N)=O)cc3[N+](=O)[O-])ccc12,0,0.5281492,2600 -118301,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccccc1F,0,0.20861796,15322 -118313,NC(=O)c1cc2cc(Cl)ccc2o/c1=N/NC(=O)c1cccs1,0,0.4880701,3302 -118321,CN(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.42296675,4760 -118341,CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3s2)cc1,0,0.7616411,397 -118396,C=C/C(C)=C/CC1C(=C)CCC2C(C)(C(=O)O)CCCC12C,0,0.34707806,7226 -118399,Cc1ccc(/C=C/C(=O)N2CCCC(C(N)=O)C2)o1,0,0.34666002,7246 -118406,COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)ccc1O,0,0.81327975,220 -118422,O=C(CCS(=O)(=O)c1ccccc1Cl)NCc1ccc(F)cc1,0,0.22624873,14001 -118428,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,0,0.7022089,728 -118435,NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.11490894,21892 -118460,CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O,0,0.4532214,4037 -118465,Clc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.5566359,2157 -118475,NC(=O)NC(CC(=O)NCCCc1ccccc1)c1ccc(Cl)cc1,0,0.07572589,23418 -118524,COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,0,0.62043846,1392 -118530,O=C(CCc1ccccc1)c1c(O)cc(O)cc1O,0,0.33241105,7845 -118541,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,0,0.8326971,166 -118548,NNC(=O)c1cc(-c2ccccc2)sc1N,0,0.48432982,3380 -118577,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,0,0.21882804,14547 -118610,Cc1ccc(OCCC(=O)O)cc1,0,0.20928513,15266 -118620,N#C/C(=C\c1ccc(O)cc1)C(=O)N1CCCC1,0,0.54696655,2300 -118623,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1,0,0.25630942,11952 -118651,CCc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.32033136,8358 -118659,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1,0,0.40975583,5102 -118672,NNc1cc(C(=O)O)ccc1Cl,0,0.13973805,20351 -118705,C=CCOc1c(Br)cc(/C=C(\C#N)C(N)=O)cc1OC,0,0.5181568,2766 -118709,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.20909603,15280 -118711,NC1=NC(=Nc2cccc(S(N)(=O)=O)c2)c2ccccc21,0,0.7133772,660 -118715,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)C(NC(N)=O)C(C)C)c1,0,0.11283748,22006 -118718,COc1ccc(-n2c(SCC(=O)/C(C#N)=C(\C)N)nc3ccccc3c2=O)cc1OC,0,0.26967046,11103 -118720,CCOc1ncccc1C(=O)Nc1ccccc1F,0,0.2923785,9809 -118722,O=P(Nc1nc2ccccc2s1)(c1ccccc1)c1ccccc1,0,0.5991392,1626 -118769,N#Cc1ccc(/C=C/C(=O)O)cc1,0,0.49384725,3194 -118834,Cc1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.2725137,10937 -118836,NN1C(=O)/C(=C\c2ccco2)SC1=S,0,0.5265036,2628 -118838,COc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.299544,9422 -118884,CCCC(C(=O)O)n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.47972304,3468 -118893,Cc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)c1,0,0.26411775,11454 -118895,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O,0,0.582478,1801 -118900,O=[N+]([O-])c1ccc(O)c(C2=NNC(c3ccccc3F)C2)c1,0,0.48923704,3280 -118904,O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1,0,0.17950536,17481 -118910,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)O,0,0.1930533,16472 -118917,CC(C)C(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.18303421,17230 -118941,Cc1n[nH]c(=S)n(/N=C/c2cccs2)c1=O,0,0.1883548,16821 -118943,NC(=O)COc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.41497916,4974 -118976,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.2900858,9930 -118984,COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C,0,0.32654312,8097 -118985,C=CCCCCCCCCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.13031878,20987 -118986,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.5364363,2460 -118987,CCOP(=O)(OCC)c1cc(CC)ccc1O,0,0.20851678,15331 -118993,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-],0,0.32246768,8271 -118996,CC(C)c1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.5060895,2979 -119005,COc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC,0,0.375126,6210 -119009,CCc1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.1674029,18419 -119033,COc1ccc2[nH]c(=O)c(CNc3ccccc3C)cc2c1,0,0.60496324,1570 -119072,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Br)cc1,0,0.16344826,18714 -119095,N#Cc1cc(-c2ccccc2)nc(N2CCNCC2)n1,0,0.35303682,7008 -119100,O=[N+]([O-])c1ccc2c(c1Nc1ccccc1Cl)=NC1(CCCCC1)N=2,0,0.6634849,1007 -119101,CC1(C)C(=O)OC(c2ccccc2)C(C)(C)C1=O,0,0.17127669,18127 -119111,Cc1cccc2cc(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)C)c(=O)[nH]c12,0,0.2932655,9772 -119115,CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,0,0.7508695,448 -119156,CC(C)C(O)(C(=O)NNc1ccccc1)C(C)C,0,0.23722446,13232 -119160,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1,0,0.37767312,6120 -119189,O=C(O)c1ncsc1-c1ccccc1,0,0.20843038,15345 -119196,COc1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.32480574,8165 -119202,COc1ccc(-c2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.43582,4441 -119203,CCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.17055559,18173 -119239,O=C(Cn1nnc2ccccc2c1=O)NCC1CCC(C(=O)O)CC1,0,0.09560085,22810 -119264,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.43109044,4536 -119266,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1,0,0.09167589,22962 -119279,C/C(=N/O)c1no[n+]([O-])c1/C(C)=N\O,0,0.39025858,5700 -119303,CC(=O)N(OCc1ccc(OC(C)C)c(Cl)c1)C(C)=O,0,0.16750376,18407 -119318,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(F)cc1,0,0.15453789,19359 -119330,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1,0,0.54935646,2271 -119345,Cc1cccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c1,0,0.83831364,156 -119369,CCOc1ccc(CSCCNC(=S)Nc2ccc(OC)cc2)cc1,0,0.33369687,7795 -119375,O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1,0,0.49065587,3246 -119385,Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1,0,0.40304485,5292 -119395,COc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1,0,0.08900425,23036 -119402,COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,1,0.5788335,1841 -119412,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccccc1,0,0.2672743,11258 -119438,COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC,0,0.2806244,10456 -119441,CCCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.4570388,3945 -119459,O=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.25590906,11982 -119481,FC(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1,0,0.29740545,9560 -119492,COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1OC,0,0.68931025,814 -119502,CN(C)CCCNC(=S)Nc1ccc(Br)cc1,0,0.3851043,5877 -119506,CC1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1(Br)Br,0,0.31211355,8782 -119521,CCN(CC)P(=O)(Oc1ccccc1)Oc1ccccc1,0,0.40602005,5202 -119529,Cc1cc(N/N=C/c2ccc(F)cc2)nc(NCc2ccccc2)n1,0,0.73935056,512 -119540,CCOc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.63102025,1287 -119550,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3C)nc2n1,0,0.6488116,1137 -119555,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1O,0,0.35173935,7062 -119557,O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1,0,0.48758197,3307 -119564,CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.21458025,14846 -119579,CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc1,0,0.10793517,22275 -119584,CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCCC32)C1=O,0,0.42297578,4759 -119598,Brc1ccc(-c2nnc(Cc3ccccc3)o2)cc1,0,0.25602877,11971 -119600,CC(=O)Nc1ccc2nsnc2c1,0,0.39294297,5627 -119630,CN(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.6236897,1355 -119664,N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N,0,0.20968333,15243 -119666,COc1ccc(C(Nc2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1,0,0.40269265,5303 -119672,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)c1,0,0.63245314,1272 -119686,COc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12,0,0.22826996,13864 -119707,CC(C)=NOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.19662619,16221 -119720,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O,0,0.093003556,22917 -119739,C=CCn1c(O)c(N=O)c2ccccc21,0,0.3576389,6833 -119743,CCn1c(/C=C/c2ccccc2C)nc2ccccc2c1=O,0,0.7706219,363 -119746,CN(CCC#N)C(=O)CC1(Cc2ccccc2)CCOC(C)(C)C1,0,0.08105335,23281 -119754,O=C(NCCc1cccs1)C1CC(c2cccc(F)c2)=NO1,0,0.36426264,6593 -119781,COc1ccc(CNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)cc1,0,0.47881833,3488 -119787,Cc1ccc(S(=O)(=O)c2c(N)n(CCCN(C)C)c3nc4ccccc4nc23)cc1,1,0.867732,102 -119791,Cc1ccc(CCNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.37679872,6150 -119798,CNC(=S)SCCOc1ccccc1,0,0.33969414,7545 -119834,C=CCN1C(=O)C(Cc2ccccc2Cl)SC1=Nc1ccc(C(=O)O)cc1,0,0.35858157,6799 -119838,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.11652805,21785 -119844,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.11858141,21665 -119849,O=[N+]([O-])c1cccc(NC2=NCC(CBr)S2)c1,0,0.20595063,15518 -119854,COc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c(OC)c1,0,0.5131232,2861 -119859,CCOC(=O)C(CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC,0,0.32713255,8059 -119889,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.23921122,13072 -119892,Oc1ccccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.24800628,12482 -119905,CC(Nc1ccc(Cl)c(Cl)c1)C(=O)NN,0,0.30354396,9199 -119921,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.10802172,22271 -119931,Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1,0,0.30048603,9361 -119938,COc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,0,0.5459547,2318 -119942,COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC,0,0.6332771,1264 -119953,CCC(C)[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.20972082,15234 -120001,COC(=O)c1c(-c2ccccc2)c[nH]c1C,0,0.3532267,6999 -120006,COc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.47517627,3545 -120009,CNC(=O)CCc1ccc(OC)cc1,0,0.24247243,12857 -120011,C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O,0,0.116464935,21794 -120022,CC(=O)N=c1c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C,1,0.981926,2 -120043,NC(=O)c1c(/N=C/c2cccnc2)sc2c1CCCC2,0,0.3348363,7745 -120046,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NN)cc1OC,0,0.2346259,13434 -120049,COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)cc1,0,0.3327925,7830 -120058,Cc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,0,0.53277093,2530 -120112,CCC(NC(=O)Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F,0,0.19940427,16021 -120152,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCCC(C)C,0,0.33554825,7712 -120158,O=C(O)CCCCCNC(=O)Cn1nnc2ccccc2c1=O,0,0.072655134,23483 -120159,Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)[C@H]5CCC(=O)N5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.15998368,18958 -120170,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.2662151,11313 -120190,COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@H]2C(N)=O)cc1,0,0.18392824,17157 -120197,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1,0,0.23307389,13527 -120214,C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCC=C,0,0.30638438,9050 -120223,C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(Cl)s1,0,0.36263525,6648 -120232,COc1ccc(C2(CCN=Cc3ccc(N(C)C)cc3)CCOC(C)(C)C2)cc1,0,0.23478839,13415 -120236,CCc1cc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)cc1OC,0,0.83538043,161 -120238,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.37888685,6084 -120246,CCOc1ccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC,0,0.54283774,2355 -120264,CN(C)C(=S)SCCn1c(N)nc(N(C)C)nc1=O,0,0.3789362,6082 -120269,CNC(=S)N/N=C/c1ccco1,1,0.4968549,3137 -120292,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1cccnc1,0,0.42928615,4574 -120297,CC(Nc1ccc(Cl)cc1)C(=O)NN,0,0.3549847,6933 -120308,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.3033557,9210 -120315,COc1ccc(N(CCC#N)C(=O)/C(C#N)=C\c2cccs2)cc1,0,0.5022043,3046 -120321,C=CCN1CC(C)/C(=N\O)CC1C,0,0.20645441,15482 -120343,COc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.16222054,18796 -120347,C=CCNC(=S)/N=c1/ccccn1CCC,0,0.32474372,8170 -120361,CCOCCN(C(=O)c1ccccc1Cl)c1cccc(C)c1C,0,0.49030575,3256 -120369,O=C(O)c1ncc(Cl)c(Cl)c1Cl,0,0.24632247,12601 -120436,CCN(CC)C(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.2372601,13229 -120450,Cc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1,0,0.48554417,3355 -120451,COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)ccc1O,0,0.35600063,6885 -120463,Cc1cccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccccc2Cl)c1,0,0.26916993,11133 -120475,CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.28382587,10284 -120480,COc1ccc(CNC(=O)N[C@H](C(=O)O)C(C)C)cc1OC,0,0.17321864,17962 -120484,Cc1ccc(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c(O)c1C,0,0.4461158,4182 -120509,Cc1nc(N)c(CC(Br)CBr)c(Cl)n1,0,0.30113176,9327 -120521,CC(C)Oc1ccc(/C=N/N(CCC#N)C(N)=S)cc1,0,0.35031253,7109 -120522,CCCCN(CCCC)C(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCC1,0,0.2530178,12155 -120525,CCN(CC)CCNC(=O)Cn1ncc2ccccc2c1=O,0,0.12795874,21151 -120528,CCCCn1nc(CC(=O)NCCN(CC)CC)c2ccccc2c1=O,0,0.20684983,15457 -120541,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14025801,20324 -120552,CCC1(C)CC(C(N)=S)CCO1,0,0.17784134,17590 -120553,COCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21,1,0.93929803,23 -120609,N#Cc1cc(N2CCOCC2)nc2ccccc12,0,0.37943348,6062 -120634,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n[nH]1,0,0.6859359,838 -120637,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)c1,0,0.4041698,5259 -120647,N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1,1,0.36615172,6541 -120661,CCCCC(=O)N/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.3883143,5753 -120677,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.3818138,5975 -120685,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.503063,3027 -120707,NC(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.2532682,12144 -120726,COc1ccc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1OC,0,0.6826468,860 -120729,O=C(COC(=O)c1ccc(Cl)cc1O)NCCN1C(=O)CSC1=O,0,0.12976974,21022 -120749,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.4694937,3675 -120770,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1,0,0.10117488,22573 -120775,CCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1,0,0.09060592,22995 -120778,O=C(Nc1ccc(O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.3998403,5401 -120794,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1,0,0.47265142,3591 -120795,CC(=C\C(=O)O)/C(=C\c1cccc2ccccc12)C(=O)O,0,0.4650748,3765 -120826,O=C(O)C1(P(=O)(c2ccccc2)c2ccccc2)CCCC1,0,0.28262115,10343 -120830,CC(=Nc1ccccc1O)c1sc2ccccc2c1O,0,0.6768861,903 -120832,Nc1cccc(/C=C/C(=O)O)c1,0,0.4051756,5233 -120861,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C/c1ccc(O)cc1O,0,0.73864746,517 -120862,COc1cccc(/C=N/NC(=O)CNC(=O)CCc2ccccc2)c1O,0,0.77770424,341 -120883,C/C(=N/NC(=O)CNC(=O)COc1cccc(C)c1)c1ccco1,0,0.1927048,16509 -120899,CN1C(=O)C2(NC(=O)c3ccccc3N2C)c2ccccc21,0,0.6215825,1376 -120901,CSc1n[nH]c(=S)n1N,0,0.17713223,17663 -120904,O=C1C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3O)C2C(=O)N1c1ccccc1,0,0.39027214,5699 -120906,O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(=O)O,0,0.35697845,6854 -120925,CC(=O)c1cc2ccc(O)cc2oc1=O,1,0.5071172,2959 -120929,Oc1c(Br)cc(Br)cc1CNc1ccccn1,0,0.46558848,3750 -120931,N#Cc1c(SCC(=O)O)nc(N2CCOCC2)c2c1CCCC2,0,0.15769088,19118 -120952,CCOc1ccc(Oc2ccc(NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc2)cc1,0,0.22206357,14299 -120965,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1,0,0.48823598,3298 -120967,Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3C)S2)cc1,1,0.71527755,646 -121017,CC(C)c1cc(-c2cc(-c3ccccc3)on2)nc(NC2CCCC2)n1,0,0.5775694,1854 -121019,CCCNc1nc(C)cc(-c2cc(C(=O)NCc3ccccc3)on2)n1,0,0.4051085,5237 -121065,CCCCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,0,0.15180108,19552 -121082,Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-],0,0.14305083,20135 -121095,CC(C)CN(CC(C)C)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.23537374,13376 -121143,CC1(C)CC(=O)C=C(Nc2ccccc2)C1,0,0.22408593,14156 -121166,COCCNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.24407205,12743 -121167,NS(=O)(=O)c1ccc(CCNC(=O)NC2CCCCC2)cc1,0,0.13287736,20816 -121180,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCC1=CCCCC1,0,0.33039412,7929 -121201,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)o1,0,0.630556,1293 -121228,Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)cc1,0,0.2683055,11198 -121241,COC(=O)Nc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1,0,0.1905879,16674 -121244,O=c1cc(O)nc[nH]1,0,0.21282431,14974 -121253,O=C(c1ccc(F)cc1)n1c(=S)nc2ccccn21,0,0.31302541,8731 -121260,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.38859376,5743 -121272,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)cc1,0,0.58929056,1729 -121291,COc1ccccc1Cn1c(C)nc2ccccc21,0,0.39788887,5467 -121308,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])ccc1O,0,0.25887814,11788 -121374,Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1,0,0.3419765,7440 -121391,CC(=C/c1ccccc1)/C=N/N1CCN(Cc2ccc(C)cc2)CC1,0,0.4015583,5351 -121423,CCOCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.9412869,20 -121453,CNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.5005305,3072 -121457,c1ccc(-c2nn[nH]n2)cc1,0,0.14866826,19791 -121458,CC(C)c1ccc(N)c(S(=O)(=O)O)c1,0,0.28197202,10383 -121459,Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2,0,0.33362237,7797 -121463,O=C1C(Nc2ccccc2)=CC(c2ccc(O)cc2)N1c1ccccc1,0,0.6720402,944 -121492,CCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.22162457,14336 -121498,Cc1occc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.6809159,877 -121505,Cc1ccc(C(=O)NNc2ncnc3c2cnn3C)cc1,0,0.50714195,2958 -121527,CCN(CC)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21,1,0.8204846,195 -121537,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccco1,0,0.701621,733 -121545,NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1,0,0.74916124,454 -121547,CCc1ccccc1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.13808379,20465 -121552,COc1cc(SC)ccc1C(=O)N(Cc1ccccc1)c1ccccn1,0,0.3434381,7383 -121573,O=C(O)/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1726646,18007 -121584,CCC(C)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.5449474,2329 -121593,Cc1ccc(/C=N/NC(=O)c2cccnc2)s1,0,0.62557,1341 -121637,COc1cccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c1OC,0,0.6790089,890 -121664,COc1ccc(-c2c(-c3ccc(OCC(=O)NN)cc3O)n[nH]c2C)cc1,0,0.74452895,483 -121679,COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.29390955,9732 -121685,CCCCN(C(=O)Oc1ccccc1)C1CCS(=O)(=O)C1,0,0.14916036,19752 -121701,O=C(O)CNC(=O)CCCn1nnc2ccccc2c1=O,0,0.04374662,23806 -121706,CC(=O)NC1=NN(C(C)=O)C(c2ccco2)S1,0,0.20636784,15487 -121709,COc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.1683456,18338 -121719,Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1,0,0.53204334,2544 -121722,COc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.5062643,2975 -121723,Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)o1,0,0.5489597,2277 -121725,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cccs1,0,0.43858874,4373 -121770,COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3OC)C3=C2CC(C)(C)CC3=O)cc1,1,0.56735045,1987 -121771,COCCc1nnc(NC(=O)C(C)C)s1,0,0.23531526,13383 -121777,COc1ccc(CC(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)cc1OC,0,0.428823,4583 -121786,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OC,0,0.45135495,4071 -121826,Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.20325494,15734 -121830,COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,0,0.3979831,5461 -121832,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(C)cc3)c2c1,0,0.45630515,3969 -121846,CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.4782673,3494 -121852,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)cc1,0,0.8412196,147 -121856,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCCCC3)nc12,0,0.41837826,4881 -121905,CCOP(=O)(OCC)C(O)c1cccnc1,0,0.25980875,11727 -121911,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O,0,0.6514775,1112 -121942,Cc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C,0,0.47409862,3560 -121946,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.202564,15782 -121980,COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1,0,0.2823662,10358 -121987,CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1,0,0.3412051,7479 -122012,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.22029483,14429 -122027,COc1cccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1OC,0,0.15189305,19549 -122030,C#CCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,0,0.5030034,3028 -122041,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1,0,0.47027177,3644 -122057,CCOP(=O)(OCC)C(Nc1ccccc1)c1cccnc1,0,0.30263948,9249 -122058,CN(C)C(=O)CCCCCCCCC(=O)N(C)C,0,0.25555682,12008 -122063,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.30710897,9021 -122077,COc1cc2c(cc1OC)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2,0,0.5473161,2297 -122081,CN(C)C/C=C/C(O)(c1ccccc1)c1ccccc1,0,0.64805615,1142 -122108,O=C(/C=C/c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.30198875,9277 -122124,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)cc1,0,0.25452206,12076 -122142,Nc1nc(NCc2ccccc2)nc(NCCO)c1[N+](=O)[O-],0,0.44260362,4278 -122150,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1,0,0.42324105,4748 -122166,Cc1ccc(SCc2cn3cc(Cl)ccc3n2)cc1,0,0.32963905,7960 -122178,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1,0,0.19762857,16146 -122193,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(CC(C)C)c1ccc(C)cc12,0,0.24158417,12911 -122218,CC1=C/C(=C\C=C(C#N)C#N)N(C)c2ccccc21,0,0.6745714,919 -122226,CCN(CC)C(=O)c1cccc2nc3ccccc3nc12,0,0.6612521,1026 -122291,CCCCN(CCCC)CC(O)Cn1c2ccccc2c(=O)c2ccccc21,1,0.49097654,3241 -122298,O=C(CCN1CCN(CCO)CC1)Nc1cccc(Br)c1,0,0.18094242,17382 -122313,CN(C)c1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1,0,0.19994067,15985 -122314,Nc1cccc2nsnc12,0,0.17426439,17882 -122324,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)o1,0,0.1805236,17410 -122339,O=C1/C(=C\c2ccc(Cl)c(Cl)c2)N2CCC1CC2,0,0.57027006,1950 -122365,CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.47502145,3547 -122385,COc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)cc1OC,0,0.7066644,698 -122405,Cc1c(-c2ccc(Cl)cc2)[n+](=O)c(-c2ccccc2)cn1[O-],0,0.59375536,1675 -122408,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.27692416,10671 -122414,COc1cccc(N=Cc2nc(-c3ccccc3)oc2OC(C)=O)c1,0,0.47807565,3498 -122416,Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N,0,0.5421812,2367 -122435,NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.19012669,16702 -122452,C=CCn1c(O)c(C(CC)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.114291616,21926 -122454,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.16677389,18469 -122461,Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.1908663,16653 -122488,CN(Cc1ccccc1)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,0,0.47563797,3535 -122492,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc(OC)c1OC,0,0.23926981,13067 -122544,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)c1,0,0.70380706,720 -122547,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.3524467,7032 -122551,Cc1cc(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)n[nH]1,0,0.71049416,680 -122572,CCn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.43752563,4406 -122587,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21446943,14857 -122594,C=CCn1c(SCc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O,0,0.22093633,14380 -122609,COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1OC,0,0.59107715,1705 -122621,O=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.5671235,1995 -122627,CCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.3632748,6628 -122634,CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1,0,0.27348527,10871 -122668,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1cccs1,1,0.25752878,11862 -122692,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1,0,0.3298422,7950 -122722,CC(C)c1ccc(-n2c(O)c(C=NC(CCS(C)=O)C(=O)O)c(=O)[nH]c2=S)cc1,0,0.11967797,21608 -122730,CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(O)c(OC)c1,0,0.18160543,17324 -122732,CC(C)c1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.50914466,2928 -122737,Nc1ccc(-c2cnc[nH]2)cc1[N+](=O)[O-],0,0.37153816,6336 -122752,CC1(C)CC(CCN)(Cc2ccccc2Cl)CCO1,0,0.11575276,21845 -122754,CC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)C(C)c1cccs1,0,0.086880565,23114 -122758,COC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O,0,0.5052042,2998 -122761,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC(C)C)cc1,0,0.1445979,20043 -122777,Cc1ccccc1-c1n[nH]c(=S)n1/N=C/C=C/c1ccco1,0,0.26328534,11509 -122779,O=C(CC1SCCNC1=O)Nc1cccc([N+](=O)[O-])c1,0,0.17205587,18063 -122786,CCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.2885826,10016 -122788,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(OC)c1,0,0.34598044,7281 -122805,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1C,0,0.93758357,27 -122810,CCOCCn1c(SC(C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C,0,0.14883731,19778 -122819,CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccn1,0,0.28572235,10178 -122856,COc1ccc(C2c3ccc(O)cc3Oc3ncn(Cc4ccco4)c(=N)c32)cc1,0,0.7181601,622 -122878,CCCC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1,0,0.35734504,6843 -122880,Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1C,0,0.41432565,4991 -122919,Nc1nc(NCC2CCCO2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.38075274,6018 -122934,COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,0,0.59705985,1642 -122936,Nc1c(Cl)ncnc1NCC(O)CO,0,0.3144529,8650 -122939,COc1ccccc1C1=NOC(COc2ccc3c(C)cc(=O)oc3c2)C1,1,0.8393011,154 -122945,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.41480687,4979 -122952,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1,0,0.25289366,12165 -122984,Nc1nonc1C(=O)N/N=C/c1ccc(Br)o1,0,0.54770905,2293 -122994,O=C1CC(NNC(=O)c2ccc(Br)cc2)C(=O)N1,0,0.302441,9256 -123015,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1,0,0.51584244,2806 -123028,CC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1,0,0.37870157,6087 -123039,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.34652776,7252 -123050,Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1,0,0.45355135,4025 -123056,CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(Cl)cc1,0,0.15478332,19340 -123072,CCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,0,0.9080864,47 -123080,CCOC(=O)Cc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.4156917,4955 -123081,Cc1cccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1,0,0.5618678,2074 -123094,O=C1CC(NNC(=O)c2cccc(F)c2)C(=O)N1,0,0.25725526,11878 -123111,Fc1ccccc1Oc1nc(-c2ccncc2)nc2ccccc12,0,0.5470601,2299 -123148,CC(C)C1Cc2nc(Cl)c(C#N)cc2CO1,0,0.29450056,9698 -123152,Cc1ccccc1-n1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O,0,0.6340732,1253 -123180,COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1C,0,0.19208887,16561 -123184,CCC(=O)N(CCC1(c2ccccc2OC)CCOC(C(C)C)C1)Cc1ccco1,0,0.26301685,11529 -123194,CN(C)CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCCC3,0,0.3676892,6472 -123209,COC(=O)[C@H](C)NC(=O)NCCC1=CCCCC1,0,0.13441528,20704 -123256,COc1ccc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)cc1OC,0,0.54247713,2360 -123292,CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3,0,0.5369067,2450 -123323,Cc1cc(C)n(C2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)n1,0,0.23820706,13161 -123349,COCCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.1665995,18476 -123359,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.29784173,9526 -123365,O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12,0,0.6708505,959 -123386,CCCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3,0,0.55221665,2226 -123388,COC(=O)[C@H](CC(C)C)NC(=O)NCCC1=CCCCC1,0,0.13739836,20509 -123401,CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1,0,0.55452037,2188 -123418,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0,0.47744438,3510 -123424,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2cccnc2)CO1,0,0.32546055,8141 -123435,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1,0,0.5565079,2160 -123438,CCOC(=O)c1[nH]c(C(=O)O)c(OC(=O)CC)c1C,0,0.12546277,21298 -123492,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O,0,0.25122997,12271 -123497,Oc1cc2ccccc2nc1-c1ccccc1Cl,0,0.6784451,895 -123509,Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(C)c1,0,0.46503487,3767 -123521,NC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.27465603,10809 -123531,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2ccc(N)cc2)[C@@H]1OC,0,0.66203004,1020 -123537,CCOC(=O)C(=O)Cc1nc2ccccc2s1,0,0.2278985,13889 -123541,OC1COC(OCc2ccccc2)C(O)C1O,0,0.22021915,14440 -123559,Oc1ccc(-c2nc3ccccc3s2)c(O)c1,0,0.68877655,819 -123571,Nc1cc(Nc2ccc(Br)cc2)nc(N)n1,0,0.48002425,3459 -123575,Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.1477143,19861 -123591,NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20991465,15223 -123606,CCc1cccc2[nH]c3cc([N+](=O)[O-])ccc3c12,0,0.5064618,2971 -123611,O=C(Nc1cccc2ccccc12)c1ccccc1,0,0.47622618,3525 -123620,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(OC)cc1,0,0.5366357,2454 -123631,Cc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.57535154,1878 -123676,CCCNC(=S)Nc1ccccc1,0,0.40823156,5139 -123679,CCC(C)NC(=S)Nc1ccccc1,0,0.1625129,18776 -123686,Cc1ccc(NC(=O)C(C)S)cc1,0,0.20679684,15460 -123742,CC(=O)Nc1ccc(S(=O)(=O)N=S(C)C)cc1,0,0.25365016,12116 -123749,Cc1nc(/N=C(\N)N(C)C)[nH]c(=O)c1C,0,0.26483634,11397 -123792,Nc1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1,0,0.60034144,1616 -123802,CCOC(=O)c1c(NC(=S)NC)sc2c1CCCC2,0,0.10642101,22347 -123805,NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3029657,9233 -123818,O=C1COc2cccnc2N1,0,0.32402608,8203 -123828,NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1,0,0.2631849,11519 -123833,CN(C)S(=O)(=O)Nc1ccccn1,0,0.2464332,12590 -123863,CCOC(=O)Nc1c2ccccc2nc2ccccc12,0,0.53820854,2422 -123878,Cn1c(CO)cnc1-c1ccccc1,0,0.31004053,8879 -123906,Cc1ccn(C)c(=N)c1,0,0.27400547,10843 -123913,CCOc1ccccc1/C=C(/C#N)C(N)=O,0,0.44899505,4123 -123965,COc1cc2c(c(OC)c1OC)CCc1cnoc1-2,0,0.6107767,1506 -124023,Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1,0,0.452523,4051 -124053,O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1Cl,0,0.38044548,6028 -124070,CCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1,0,0.6158609,1453 -124081,CCCNC(=O)c1ccccc1C(=O)NC1(C(=O)NCCC)CCCC1,0,0.15742546,19138 -124086,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,0,0.50416124,3014 -124095,O=C(O)CCN1c2ccccc2Sc2ccccc21,0,0.3334828,7802 -124108,Nc1ccnn1-c1ccccc1,0,0.20993307,15221 -124112,Cc1cc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.24520883,12673 -124123,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1Cl,0,0.3250657,8156 -124126,CCC(CC)c1ncc[nH]1,0,0.2537101,12111 -124147,CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,0,0.22067672,14398 -124161,O=C(NCc1ccco1)Nc1ccc([N+](=O)[O-])cc1,0,0.20553906,15558 -124176,CC(C)(C)C(=O)/C=C/c1ccc(Oc2ccccc2)cc1,0,0.7160891,639 -124179,N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1,0,0.6746743,918 -124198,CCOC(=O)c1ccc2c(c1)NCc1cccc(OC)c1O2,0,0.31499046,8619 -124203,CCOP(=O)(OCC)/C(C#N)=C/c1ccoc1,0,0.4248572,4694 -124204,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,0.34253025,7414 -124228,Cc1ccc(Cl)cc1NC(=O)N(C)CCO,0,0.23699448,13254 -124237,CCOc1cccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c1O,0,0.6927959,795 -124259,Cc1ccc(NC(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.24245614,12859 -124266,Oc1cccc2nc3ccccc3nc12,0,0.74008834,506 -124278,c1ccc(Sc2ncccn2)nc1,0,0.29448166,9699 -124298,CCOC(=O)c1nc(SC)n(C)c1C(=O)OCC,0,0.21252659,14988 -124315,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.32711747,8060 -124320,Cc1nc(Nc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.5250116,2657 -124331,COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1,0,0.22567376,14041 -124336,CC(=O)Oc1ccc(/C=C2/Oc3ccccc3C2=O)cc1,0,0.68178064,870 -124339,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1,1,0.12744974,21180 -124347,COc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c(OC)c1,0,0.5007584,3068 -124352,CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3276675,8034 -124363,CC(=O)c1sc(=S)n(-c2ccccc2)c1C,0,0.2763893,10702 -124368,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)no1,0,0.1461016,19962 -124382,Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-],0,0.39740515,5482 -124391,CC(C)(C)C(=O)Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.46163848,3835 -124395,Cc1ccc(N2CC(=O)N(c3ccc(C)cc3)CC2=O)cc1,0,0.35784498,6824 -124398,CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.26942796,11118 -124401,COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1OC,0,0.46967265,3670 -124426,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,0,0.24506038,12680 -124471,COc1ccc2nccnc2c1[N+](=O)[O-],0,0.44515643,4203 -124472,O=C1CCNc2c(Cl)cc(Cl)cc21,0,0.4924788,3218 -124476,O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1,0,0.39745596,5480 -124492,CC(C)OP(=O)(OC(C)C)C(NC(=O)c1ccccc1Br)C(N)=O,0,0.1867954,16943 -124494,C/C(=N\N(C)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.25653028,11935 -124520,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/N1CCOCC1,0,0.24220815,12871 -124522,Cc1cccc(N2CN=C3SCC(=O)N3C2)c1,0,0.16443412,18651 -124533,Cn1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])n1,0,0.5722436,1918 -124542,Cc1ccccc1-c1nc(P(=O)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1,0,0.3362164,7689 -124544,CN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1,0,0.39249334,5644 -124545,CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)OC,0,0.1570889,19159 -124547,COCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.33117738,7901 -124550,Cc1ccccc1-n1c(-c2ccc3ccccc3n2)n[nH]c1=S,0,0.5002026,3080 -124575,COc1ccc(-n2c(O)c(/C(C)=N/N3CCCCCC3)c(=O)[nH]c2=O)cc1,0,0.22182272,14319 -124583,Cc1ncc(C(=O)O)c(C(=O)O)c1N,0,0.15089989,19614 -124595,CNc1cc(C)nc(N2CCOCC2)n1,0,0.25561923,12004 -124629,Nc1ccc(C(=O)Nc2cccc(N)c2)cc1,0,0.3558183,6895 -124674,COc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.6847814,848 -124685,CCCCSc1cc(=O)[nH]c(N)n1,0,0.2169286,14670 -124694,CCCCNC(=O)NCCN1CCOCC1,0,0.22544788,14054 -124724,COc1ccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)cc1,0,0.3672109,6496 -124730,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.33660483,7671 -124754,Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1,0,0.46512458,3763 -124764,COC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1,0,0.24726476,12526 -124765,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1[N+](=O)[O-],0,0.24021392,13004 -124780,CC(=NCCCn1ccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.18646418,16963 -124789,Cn1c(N)c(C(=O)Nc2ccccc2F)sc1=S,0,0.37151,6338 -124796,COc1ccc(/C=C/c2nnc(NC(=O)C(C)(C)C)s2)cc1,0,0.55664665,2156 -124802,Cc1cc(C)c2c(CN3CCOCC3)cc(=O)oc2c1,0,0.38150916,5988 -124810,O=C(/C=C/c1ccccc1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.42660645,4647 -124823,CCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,0,0.38466147,5890 -124833,CCCCC(=O)Nc1cccc(NC(=O)c2cccnc2Cl)c1,0,0.23935997,13062 -124837,COc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1,0,0.21925558,14514 -124849,Cc1cc(C)c2nc(/N=C(\N)NC(=O)c3ccccc3)nc(C)c2c1,0,0.86097175,117 -124858,COCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.43761706,4398 -124882,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1ccc2ncccc2c1,0,0.11860383,21662 -124927,COC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.31047833,8858 -124934,Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)cc1,0,0.49055016,3249 -124943,Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1C,0,0.21320036,14948 -124954,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-],0,0.42381194,4728 -124973,Cc1cccc(NC(=O)C2COc3ccccc3O2)n1,0,0.2798855,10499 -124993,CC(C)(C)Nc1nc(Cl)nc(NCc2ccccc2)n1,0,0.35557732,6906 -124995,Cc1ccc(OCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1,0,0.44585186,4187 -125001,Cn1c(O)c(C(=Nc2ccc(F)cc2)c2ccccc2)c(=O)n(C)c1=O,0,0.19133943,16616 -125002,O=C(CCl)NCCCN(C(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1,0,0.78140736,321 -125003,CCC(C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1,0,0.19449201,16368 -125011,Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1Br,0,0.32647786,8099 -125019,COc1ccccc1N1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1,0,0.33228478,7856 -125056,Cc1ccccc1CN1C(=O)CS/C1=N/N=C/c1ccco1,0,0.34216732,7429 -125085,S=c1nc(-c2ccc(Cl)cc2)[nH][nH]1,0,0.35838696,6808 -125095,COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O,0,0.32025555,8367 -125099,COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(OC)c1,0,0.8708499,99 -125119,COc1ccc(NC(=O)O/N=C/c2ccccc2Cl)cc1,0,0.62640834,1331 -125123,CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(C)nc1,0,0.73350453,543 -125133,O=C1CC(N2CCc3ccccc32)C(=O)N1c1ccccc1,0,0.36268255,6647 -125137,CCOC(=O)C1=NNC2(CC(=O)N(c3cccc(C)c3)C2=O)C1,0,0.16764511,18393 -125141,C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc(O)c(CC)c1=O,0,0.40941235,5107 -125142,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CC)C2=O)cc1,0,0.2003102,15945 -125155,O=c1oc2ccccc2nc1/C=C(\O)c1ccc(Br)cc1,0,0.76793724,374 -125156,COC(=O)C(=O)/C=C(\O)c1c(C)cc(C)cc1C,0,0.39324406,5614 -125176,CCN(CC)CC(=O)N1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1,0,0.09342041,22904 -125184,COc1ccc2c(c1)[nH]c1c(N3CCSCC3)ncnc12,0,0.38761604,5783 -125205,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,0,0.30171046,9298 -125223,CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2F)C1(C)C,0,0.46136385,3841 -125230,N/C(=N\OC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.25327253,12143 -125231,Cc1occc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.35683346,6858 -125242,COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC,0,0.17971353,17466 -125255,COc1cccc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1,0,0.43364623,4482 -125324,CCNc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])c2nonc12,0,0.36657837,6521 -125343,COC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1,0,0.20847256,15340 -125358,C=CCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.073806725,23455 -125361,COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C=NN2[C@H]3C(=O)C(C)(C)C)cc1,0,0.27282375,10920 -125376,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O,0,0.53040886,2566 -125378,Cn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.35527462,6921 -125391,C=CCOc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.59906495,1628 -125395,CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1,0,0.4149895,4972 -125398,CC(=O)N1CCOCCOCCOCC1,0,0.17646861,17714 -125415,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2C)S1,0,0.26597434,11327 -125422,COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NN)cc1,0,0.198811,16066 -125424,COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1,0,0.29952475,9423 -125426,C/C(=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1)c1ccco1,0,0.5119696,2885 -125427,CC(C)c1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)n[nH]1,0,0.7029932,724 -125454,CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21,0,0.3014498,9311 -125462,COc1ccc(CN2C(=O)C(C)S/C2=N/N=C/c2ccco2)cc1,0,0.23621546,13308 -125468,NC(=S)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,0,0.51437163,2841 -125472,CCOC(=O)c1sc(NC(=O)CSC(=S)N2CCOCC2)nc1C,0,0.16852918,18327 -125478,CC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.4335997,4486 -125491,Cc1cc(=O)n(CC2CC(c3ccc(N(C)C)cc3)=NO2)c2ccccc12,0,0.65206134,1102 -125521,NC(=O)NC(=O)c1nccnc1C(=O)O,0,0.13836838,20452 -125523,O=c1[nH]cc(O)c(=O)[nH]1,0,0.2684834,11184 -125537,CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,1,0.09712501,22755 -125562,Cc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.30790186,8981 -125570,CCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1,0,0.33863285,7593 -125640,COc1cccc(/C=N/NC(=O)CCn2cnc3ccccc32)c1,1,0.6198495,1400 -125656,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c(C)c1,0,0.6140506,1473 -125658,O=P(Nc1nc2ccc(Cl)cc2s1)(c1ccccc1)c1ccccc1,0,0.63612133,1236 -125668,CCOC(=O)CC/C(C)=N\N=C1\SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.14032143,20320 -125677,S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1Cl,0,0.37097478,6363 -125685,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CC(C)OC(C)C1,0,0.17140271,18113 -125692,COc1ccc(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)cc1,0,0.236818,13269 -125695,Cc1[nH]c2ccccc2c1C(=O)CN1CC(C)OC(C)C1,0,0.20696105,15449 -125711,CN(C)CCCNC(=O)c1ccc(=O)[nH]n1,0,0.18665282,16951 -125718,COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1,0,0.7165932,636 -125730,CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.5147862,2835 -125732,Cc1ccc(NC(CC(=O)c2ccccc2)C(=O)O)cc1Cl,0,0.19438045,16373 -125734,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccc1,0,0.5011221,3063 -125746,CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1,0,0.33838913,7602 -125749,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)no1,0,0.1820432,17293 -125760,Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1,0,0.5484208,2282 -125764,Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c1,0,0.6140506,1474 -125782,CCN(CC)C(=N)/C(C#N)=N/Nc1ccc(C)cc1,0,0.28421608,10265 -125792,CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1,0,0.20105878,15872 -125802,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.23630662,13302 -125813,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.2542445,12088 -125822,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2cccs2)cc1,0,0.22062075,14402 -125828,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1cccc(O)c1,0,0.1886043,16806 -125849,CCCc1nc(-c2cc3cc(C)ccc3[nH]c2=O)no1,0,0.3120686,8784 -125850,Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCCC3)cc2c1,0,0.17680177,17690 -125891,CC(=O)c1ccc(-n2ccnc2)cc1,0,0.2776626,10632 -125917,COc1ccc(C(=O)Oc2ccc[nH]c2=O)cc1,0,0.26151988,11626 -125933,Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1,0,0.31209195,8783 -125942,CC(C)Oc1ccc(C(CC(=O)O)c2ccc(F)cc2)cc1,0,0.21198937,15028 -125943,COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1,0,0.24404646,12744 -125945,N=c1c2c(ncn1CCN1CCOCC1)Oc1cc(O)ccc1C2c1ccccc1,0,0.5826599,1799 -125992,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1C,0,0.19000238,16712 -126004,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1,0,0.18742172,16889 -126018,Cc1cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)ccc1-n1cnnn1,0,0.123236775,21421 -126021,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(OC)c2)c(C)c1,0,0.19501075,16328 -126035,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.09528676,22824 -126041,CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1,0,0.19783247,16128 -126088,O=C(NCc1ccco1)C(c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21,0,0.118632816,21661 -126120,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1,0,0.38251168,5949 -126132,COCCNC(=O)CN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.13049862,20974 -126140,COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n12,0,0.1596433,18982 -126149,COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11928476,21628 -126158,COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC,0,0.33683205,7663 -126172,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1,0,0.3143801,8656 -126182,CCc1cc2cccc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.32183272,8296 -126193,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2OC)cc1,0,0.18541978,17043 -126195,COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1,0,0.4069838,5174 -126210,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC,0,0.287477,10074 -126219,Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12,0,0.2706338,11051 -126279,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccccc1,0,0.12768286,21168 -126282,COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1,0,0.37263092,6292 -126285,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1,0,0.178518,17550 -126286,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC,0,0.38035104,6031 -126311,COCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccncc1,0,0.12837209,21114 -126321,Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C,0,0.3130958,8725 -126340,Cc1ccc(C)c(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1,0,0.2976815,9540 -126363,COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1,0,0.5347789,2490 -126372,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1OC,0,0.109465644,22193 -126487,Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1,0,0.5920131,1694 -126506,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.24054211,12978 -126507,CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.084846824,23171 -126511,O=C(c1ccco1)N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1,0,0.13546151,20626 -126528,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C,0,0.13244683,20852 -126536,O=C(NCC1CCCO1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2,0,0.14711569,19899 -126548,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.0814301,23264 -126566,Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)cc1,0,0.41466933,4983 -126589,Cc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.34120587,7478 -126685,COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)CC1CCCO1,0,0.50968796,2921 -126710,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccco1,0,0.13830622,20456 -126724,CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccccc3OC)cc2)no1,0,0.40204197,5326 -126727,CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F,0,0.31137002,8812 -126739,CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.118404575,21674 -126775,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3C)CC2)c(C)c1,0,0.31303263,8729 -126792,CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OCC)s1,0,0.2447248,12701 -126813,COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19652173,16228 -126818,Cc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,0,0.096586585,22780 -126819,CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1ccc(OC)cc1,0,0.21792428,14602 -126822,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(S(C)(=O)=O)n2)cc1,0,0.24754357,12505 -126852,O=C(NCCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F,0,0.43068904,4550 -126891,COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC,0,0.23745513,13208 -126912,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.06861466,23557 -126948,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.14325343,20113 -126959,CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1,0,0.15934812,19001 -126979,CNC(=O)C1C2C=CC3(O2)C1C(=O)N(CCOC)C3C(=O)NCc1ccc(OC)cc1,0,0.1783345,17559 -126988,CCNc1nc(OC)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.18423498,17134 -127007,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1,0,0.1719014,18074 -127014,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1,0,0.37346175,6258 -127064,CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C(=O)OCC)c1C,0,0.30074236,9348 -127094,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.3988933,5431 -127103,CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.29628128,9610 -127116,CCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.24802376,12479 -127134,O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2F)CC1)c1ccccc1F,1,0.16718075,18440 -127142,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13992232,20342 -127166,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1cccs1,0,0.20573217,15543 -127170,C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1C(C)NC(=O)c1cccs1,0,0.14281426,20158 -127196,COc1ccccc1CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14349493,20100 -127205,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1,0,0.066967204,23587 -127242,Cc1c(CNC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)cnn1C,0,0.15792008,19099 -127273,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.20921075,15272 -127282,CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1,0,0.37180856,6323 -127284,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C,0,0.30143416,9314 -127298,Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C,0,0.15404332,19393 -127307,COc1ccccc1CC(NC(C)=O)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.14103514,20279 -127311,COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1,0,0.3767694,6152 -127342,CCC(C)(C)n1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCc2ccccc21,0,0.37307686,6276 -127362,COc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(OC)c(OC)c4)no3)C2)c(OC)c1,0,0.4361473,4432 -127393,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cccc(F)c2)o1,0,0.19846092,16089 -127401,COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1,0,0.35475796,6944 -127429,CCOc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.13720399,20523 -127430,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1,0,0.34509313,7320 -127467,CC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.30567667,9086 -127468,CCC1(C)Cc2c(sc3nc(SC)[nH]c(=O)c23)CO1,0,0.35303527,7009 -127487,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.26448974,11420 -127492,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCCCC3)nc3ccccn3c2=O)cc1,0,0.33170474,7882 -127512,CCCCCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.09565635,22808 -127513,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2F)C1=S,0,0.1809331,17383 -127520,CCOc1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1,0,0.6710494,955 -127523,CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.15096106,19608 -127548,COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1,0,0.28200582,10380 -127549,CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2,0,0.07593094,23414 -127574,Cc1cc(N)n(-c2ccccn2)n1,0,0.0878463,23079 -127592,Fc1ccc(SCCc2ccccn2)cc1,0,0.20775768,15396 -127595,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(Br)cc1,0,0.3499887,7120 -127648,CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1,0,0.77436775,351 -127695,CCc1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.57747823,1856 -127696,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.21595025,14753 -127698,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.14207257,20210 -127702,COc1ccccc1N1N=C(C(=O)c2ccccc2)C2C(=O)N(c3ccc(Br)cc3)C(=O)C21,0,0.28645715,10139 -127738,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Br,0,0.26259547,11550 -127739,COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(F)F,0,0.4521014,4057 -127745,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3C)CC2)cc1,0,0.11203159,22057 -127750,COc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(OC)c1C,1,0.67447376,922 -127761,NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1,0,0.15292639,19488 -127779,CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10755002,22302 -127782,O=C1NC(=S)N/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1,0,0.34824777,7186 -127786,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C1CC1,0,0.83662844,157 -127791,Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.07311998,23473 -127798,C/C=C/c1ccc(OCc2cc(=O)n3cc(C)ccc3n2)c(OC)c1,0,0.49905622,3098 -127817,CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1,0,0.24847154,12458 -127819,O=C1CCCC(O)=C1N=Nc1ccc(C(=O)O)cc1,0,0.26295826,11533 -127832,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O,0,0.081449196,23263 -127835,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2c[nH]c3ccccc23)[C@H]1CCCO,0,0.19045664,16682 -127849,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCN(C)C,0,0.072076224,23496 -127892,O=c1cc(CCl)[nH]c2nc3ccccc3n12,1,0.8973389,63 -127904,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CCCO1,0,0.101977736,22536 -127909,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.13224572,20867 -127948,O=C(O)c1ccc2nnn(O)c2c1,0,0.106311485,22356 -127963,Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.29271606,9789 -127965,Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(O)c1,0,0.2684186,11192 -128033,CCN(CC)CCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0,0.656082,1074 -128062,COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1,0,0.080827884,23287 -128065,O=C(Nc1nnc(C2CC2)s1)c1n[nH]c(=O)c2ccccc12,0,0.34660175,7250 -128091,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.42080796,4823 -128094,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.38492334,5881 -128139,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C,0,0.44537523,4200 -128147,O=C(O)c1cc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl,0,0.5821877,1802 -128172,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(O)cc1O,1,0.7455755,478 -128246,Cc1c(N2C(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C,0,0.15071972,19627 -128247,O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12,0,0.68318266,858 -128252,CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.24919182,12410 -128318,COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(OC)c1O,0,0.5158332,2808 -128320,Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1,0,0.6159703,1448 -128323,CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.32104445,8326 -128328,CCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.15560399,19256 -128337,CNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.071281694,23509 -128372,C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.52769095,2610 -128399,N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21,0,0.2670417,11266 -128437,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.1708466,18153 -128438,COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1,0,0.27182746,10983 -128464,Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\N)c1O,0,0.6623182,1018 -128482,COc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC,0,0.26296395,11531 -128485,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21,0,0.17345922,17940 -128492,Cc1ccc(NC(=O)CNCC2CCCCC2)cc1S(=O)(=O)N(C)C,0,0.21306176,14958 -128512,O=C(O)c1ccccc1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.61394477,1476 -128544,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F,0,0.15523925,19299 -128554,COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1,0,0.28089198,10438 -128558,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CC(C)CC(C)C1,0,0.22258478,14260 -128578,COc1ccccc1N1CCN(C(=O)c2coc(=O)c(Br)c2)CC1,0,0.37659836,6158 -128582,O=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1Cc1ccccc1,0,0.31916785,8420 -128615,Nc1nnc(CC(=O)Nc2ccccc2)s1,0,0.2179795,14598 -128617,COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1OC,0,0.35530496,6919 -128619,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1,0,0.6840433,856 -128628,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccccc1,0,0.49042615,3253 -128630,O=C(O)CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.35113817,7091 -128635,COc1cc(/C=C2\SC(=Nc3cccnc3)NC2=O)cc(OC)c1OC,0,0.78348583,312 -128643,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,1,0.5188778,2757 -128660,COc1cccc(N2C(=O)[C@H]3C(C(=O)c4cnccn4)=NN[C@H]3C2=O)c1,0,0.116262175,21814 -128694,Fc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1,0,0.6410675,1201 -128701,COc1ccc(OC)c(N=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c1,1,0.27838665,10581 -128702,CS(=O)(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1,0,0.31277034,8742 -128728,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc([N+](=O)[O-])c(C)c1,1,0.7066767,697 -128729,O=c1[nH]cnc(O)c1C(c1ccc(Br)cc1)c1c(O)nc[nH]c1=O,0,0.4550639,3997 -128737,COc1cc(/C=C2\C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O,0,0.757803,417 -128738,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Cl)c1O,0,0.39277753,5636 -128768,Cn1cccc1/C=C1\SC(=Nc2cccc(O)c2)NC1=O,0,0.61208564,1497 -128778,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1,0,0.34572867,7288 -128784,N/C(=N\N=C\c1ccc(O)c(O)c1)c1nonc1N,0,0.58482987,1774 -128816,O=C(O)/C=C\C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.20503262,15602 -128819,Cc1nc2cc(Cl)c(Cl)cc2n1CCCO,0,0.41713566,4918 -128844,NS(=O)(=O)c1ccc(NC(=O)C(=O)NCCC(=O)O)cc1,0,0.16940399,18253 -128882,O=C1NCC(O)=C1C=Nc1ccccc1O,0,0.33938965,7556 -128898,O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)s1,0,0.29220033,9817 -128905,COc1ccc(-c2cc(C#N)nc(NN)n2)cc1,0,0.48059374,3448 -128927,CC1=NNC(=O)C1C(c1cccc(O)c1)C(C#N)C#N,0,0.20884801,15297 -128929,O=C1NCCN/C1=C\C(=O)c1ccc(Cl)cc1,0,0.55867124,2121 -128931,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1cnccn1,0,0.11531406,21870 -128932,CC/C(=N\NC(=O)c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.550928,2245 -128959,O=C(O)c1cc(NN=Nc2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1,0,0.31238195,8768 -128992,NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.8247564,183 -129005,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.47195163,3608 -129009,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccc(C(=O)O)cc1,0,0.04202015,23816 -129014,Cc1nc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)n[nH]1,0,0.64450336,1172 -129021,CN1C(=S)SC(/[N+]([O-])=C/c2c(F)cccc2Cl)C1(C)C,0,0.3723437,6300 -129025,COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1O,0,0.36296797,6637 -129034,CC(=NCCCO)c1c(O)[nH]c(=O)[nH]c1=O,0,0.17829637,17562 -129046,COc1ccc2c(c1)c(C(=O)O)c(C)n2-c1ccccc1,0,0.2601296,11705 -129056,COc1ccc(OC)c(/C=N/NC(=O)c2[nH]ncc2Br)c1,0,0.57918346,1837 -129065,COc1ccc(OC)c(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c1,0,0.35344285,6992 -129087,COc1ccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)cc1,0,0.39701787,5492 -129088,COc1cccc(CNc2nc3nc(C)c(Cl)c(=O)n3[nH]2)c1,0,0.3900128,5705 -129093,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1cccc(O)c1,0,0.40379232,5269 -129101,Cc1cc(C(=O)N/N=C/c2cccnc2)n[nH]1,0,0.3276149,8037 -129102,CSc1nnc(-c2ccc(NC(N)=S)cc2)o1,0,0.22199905,14305 -129117,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/Nc1c(F)c(F)c(F)c(F)c1F,0,0.26081774,11655 -129146,COc1ccc2c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1,0,0.5590202,2112 -129167,O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.27304038,10902 -129181,CC(=O)c1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1,0,0.5329336,2528 -129185,C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccco1,0,0.2732415,10885 -129199,COc1ccc(N2C(=O)CC(NNC(=O)c3cccnc3)C2=O)cc1,0,0.17350923,17938 -129218,NNC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1,0,0.5182191,2763 -129225,CCC1(C)Cc2nc(Cl)c(C#N)cc2CO1,0,0.38860774,5741 -129257,CC1=NNC(=O)C1CC(=O)N/N=C/c1sccc1C,0,0.5055817,2987 -129321,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1CO,0,0.29756275,9548 -129323,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CCc1ccccn1,0,0.09646245,22790 -129327,Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12,0,0.5288698,2588 -129329,COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[nH]c2c1,0,0.3419659,7441 -129357,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NC2CCCCC2)c1,0,0.24502257,12683 -129368,O=C1CN(C(=O)COC(=O)c2ccccc2O)c2ccccc2N1,0,0.2769846,10667 -129397,COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.28078356,10447 -129424,O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.21400227,14896 -129426,N#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,0,0.30810484,8970 -129441,CC(OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08754163,23093 -129459,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.620093,1396 -129497,CC(C)N(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.26930466,11124 -129521,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)NCCCl)c1,0,0.25051698,12310 -129569,COc1cccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1,0,0.20073362,15901 -129601,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1619546,18812 -129622,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14142944,20252 -129655,COCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.17975861,17461 -129672,COCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.24866405,12442 -129686,COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.2283468,13858 -129712,CCN(CC)CCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.29011217,9929 -129714,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=NC(=O)c1ccncc1,0,0.95270807,15 -129741,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.21295752,14964 -129794,CC1CCCC(C)N1CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.1686861,18322 -129810,O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1,0,0.21270674,14981 -129871,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4c(C)noc4C)cc3)CC2)c1,0,0.36923933,6419 -129886,COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1,0,0.28628314,10147 -129918,CC1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.14053585,20310 -129947,C=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.2692876,11128 -129964,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.14973496,19712 -129976,COc1cc(OC)c(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1OC,0,0.3199402,8379 -129980,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)C(C)(C)C)c2cc1OC,0,0.3110492,8833 -129981,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCC3CCCO3)c2cc1OC,0,0.2502139,12339 -129990,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.1504201,19648 -130005,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.45276505,4048 -130031,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1,0,0.24596648,12622 -130036,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5ccccc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.4227636,4768 -130048,CN1C[C@@H]2C(c3ccccc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.27173463,10988 -130050,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.12944704,21045 -130071,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.33632222,7684 -130083,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.25604436,11967 -130089,CC#CCc1cc2ccccc2c(=O)o1,0,0.3816578,5982 -130108,C=C(CO)C1Cc2cc(C(C)=O)ccc2O1,0,0.2750863,10782 -130111,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,0,0.13013251,21004 -130144,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.17906043,17514 -130148,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.13321947,20790 -130258,CCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1,0,0.22887549,13823 -130269,COC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.27898136,10547 -130276,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1,0,0.3265992,8094 -130301,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCCO,0,0.4626528,3813 -130363,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCCO,0,0.2426497,12841 -130386,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC,0,0.256742,11920 -130389,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1,0,0.48634145,3341 -130414,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1,0,0.3243739,8186 -130427,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1,0,0.31969604,8395 -130450,C=CCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.43632045,4427 -130465,COC(=O)c1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.1073746,22308 -130469,O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.42892835,4582 -130475,O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1ccccc1,0,0.59477895,1664 -130491,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1,0,0.29912314,9447 -130498,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.7458499,477 -130510,O=C(CN1CCOCC1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.50146985,3056 -130517,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1,0,0.2874299,10077 -130531,CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1,0,0.5401557,2398 -130543,NC(=S)c1cc2cc(Cl)ccc2oc1=O,0,0.50187206,3051 -130550,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12,0,0.5887016,1738 -130561,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1,0,0.28885728,9998 -130569,O=S(=O)(Cc1ccccc1Cl)c1ncn[nH]1,0,0.22408725,14155 -130577,COc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1,0,0.17834368,17558 -130590,CCOc1ccc(N=Cc2c(O)n(CCc3ccc(OC)c(OC)c3)c(=O)[nH]c2=O)cc1,0,0.35197473,7054 -130592,O=C1CC(C(=O)NCCc2ccccc2)SC(=Nc2ccccc2)N1,0,0.2666157,11289 -130616,COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1,0,0.6158894,1452 -130619,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c(O)c1,1,0.9565725,11 -130627,CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.54653233,2311 -130628,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1,0,0.60221094,1596 -130634,Nc1ccc2nc(SCc3ccccc3F)sc2c1,0,0.2790754,10545 -130639,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1,0,0.56928366,1963 -130641,O=C(Cc1nnc(NC(=O)Nc2ccccc2F)s1)NCc1ccccc1,0,0.2016881,15839 -130681,Cc1nc(SCC(N)=O)c(C#N)c(C)c1C,0,0.3164024,8558 -130684,COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1,0,0.47337574,3576 -130699,O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.6189074,1414 -130718,CN(C)c1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.46099555,3847 -130735,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.4416697,4298 -130739,O=C(O)CCCCCNC(=O)c1ccc(C(=O)NCCCCCC(=O)O)cc1,0,0.16678075,18467 -130747,Nc1nc(NS(=O)(=O)c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.3512644,7086 -130757,NNC(=O)c1ccc(OCC2CC(c3ccc(Cl)cc3)=NO2)cc1,0,0.6051921,1569 -130783,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccccc1,0,0.32925767,7976 -130788,C/C(=N\NC(=O)c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.5461792,2316 -130807,Cn1c2ccc(F)cc2c2nnc(NN)nc21,0,0.49058682,3248 -130817,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)cc21,0,0.15094863,19609 -130828,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.10834829,22254 -130848,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)N3CCCC3)cc2c1,0,0.24268952,12838 -130862,COc1cc(/C=N/NC(=O)CC2C(=O)NN=C2C)ccc1O,0,0.3446523,7339 -130878,Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.22358808,14192 -130888,N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1,0,0.1943458,16377 -130914,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3)cc2)cc1,0,0.32629058,8105 -130916,CC(=O)c1c(N2CCOCC2)nc2ccc(Br)cc2c1-c1ccccc1,0,0.6864433,834 -130928,CCOC(=O)C(=O)NNc1ccc(F)cc1,0,0.23466182,13429 -130932,NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.14713617,19897 -130938,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2ccccc2)c1O,0,0.602877,1588 -130952,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)s2)cc1,0,0.36924016,6418 -130953,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.21120661,15088 -130960,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.429711,4562 -130984,CC(/C=C/c1ccccc1)=N/NC(=O)Cn1nnc(N)n1,0,0.49893767,3099 -130994,O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.7389069,516 -131001,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3N)n2)n1,1,0.44210723,4290 -131002,CN1C(N)=NC(=O)/C1=C/c1ccc(F)cc1,0,0.46861678,3689 -131011,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O,1,0.71669704,634 -131048,COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc(OC)c1OC,0,0.2162854,14722 -131059,CNc1nc(NC#N)nc(SC)n1,0,0.28541085,10196 -131121,COc1nc(OC)nc(N2CCC(NC(=O)C(Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)n1,0,0.14942423,19731 -131162,CCCCNC(=O)Nc1nnc(C(C)(C)C)s1,0,0.23325697,13516 -131169,CCCc1c(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccc1,0,0.6168555,1440 -131175,Cc1ccc(NNC(=O)c2ccno2)cc1C,0,0.22488852,14095 -131190,O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1,0,0.34528685,7310 -131192,Cc1ccc2oc(=O)n(CC(=O)c3ccc(F)cc3)c2c1,0,0.20379692,15690 -131223,Cc1cc(C)cc(NC(=O)N2c3ccccc3NC(=O)CC2C)c1,0,0.43948865,4351 -131230,O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)NCc1ccccc1,0,0.15300395,19483 -131244,COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,0,0.31969357,8396 -131255,O=C(c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)N1CCCCC1,0,0.3123099,8771 -131276,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1,0,0.7147587,648 -131283,O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(F)cc1,0,0.27189478,10980 -131293,CCCc1c(C(=O)Nc2ccc(OC)cc2)cnn1-c1ccccc1,0,0.43363398,4483 -131321,CNC(=O)Nc1cccc(-c2ccnc(C)n2)c1,0,0.2464179,12591 -131323,CC(C)S(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1,0,0.4335926,4487 -131344,COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1N,0,0.23048761,13707 -131347,CNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1,0,0.36093462,6709 -131366,CCCc1c(C(=O)Nc2ccc(F)cc2C)cnn1-c1ccccc1,0,0.4896354,3271 -131381,Cc1onc(-c2ccccc2)c1NC(=O)N(Cc1ccccc1)C(C)C,0,0.32017028,8370 -131388,Cc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1,0,0.51474065,2836 -131418,CCCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1-c1ccccc1,0,0.40134883,5355 -131419,Cn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C,0,0.40561453,5217 -131428,O=C(CCCO)NC1Cc2ccccc2C1,0,0.22703032,13945 -131440,O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1,0,0.34138268,7467 -131447,N#CCCN(Cc1ccccc1)C(=O)c1cccs1,0,0.27253884,10936 -131453,O=C(NNc1cc(Cl)cc(Cl)c1)c1cccs1,0,0.3689706,6428 -131462,CC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.23445123,13444 -131475,O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.23355623,13489 -131477,CCOC(=O)C(=CNc1cscc1S(=O)(=O)C(C)C)C(=O)OCC,0,0.3077486,8991 -131481,COC(=O)c1sc(N2CCCCC2)c(C#N)c1N,0,0.26644382,11296 -131499,Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1,0,0.20534629,15570 -131500,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)Nc1ccc(F)cc1,0,0.4406231,4326 -131503,Cc1ccccc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1,0,0.11048402,22140 -131551,NC(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.35709637,6849 -131560,Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1,0,0.29518777,9666 -131564,O=C(O)CCC(=O)N1CCN(c2ncccn2)CC1,0,0.10495196,22417 -131637,Cc1ccc(Oc2c(C)nc(-c3ccccc3)[nH]c2=O)cc1,0,0.6072078,1540 -131642,CC(C)S(=O)(=O)c1cnc(N2CCOCC2)nc1N,0,0.13676329,20550 -131644,O=C(CSc1c(F)c(F)cc(F)c1F)Nc1ccc(C2SCCS2)cc1,0,0.23895958,13087 -131652,Cc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1,0,0.5541686,2196 -131680,Cc1ccc(NNC(=O)c2ccno2)c(C)c1,0,0.28262967,10340 -131681,Cc1cccc(NNC(=O)c2c(F)cccc2Cl)c1,0,0.3197237,8391 -131700,COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(Cl)cc2)C1=S,0,0.5894768,1726 -131747,Cc1cc(C(=O)O)n(C(C)(C)C)n1,0,0.12500724,21327 -131753,N/C(Cc1nc(-c2ccc(Cl)cc2)cs1)=N/O,0,0.31305507,8727 -131761,O=[N+]([O-])c1ccc(N2CCCC2)nc1,0,0.30632675,9055 -131771,CCc1cc(S(N)(=O)=O)cc(CC)c1NC(C)=O,0,0.29885408,9467 -131786,COc1ccc(C(=O)N/N=C\c2coc3ccccc3c2=O)cc1,0,0.56691414,2004 -131788,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.31444004,8651 -131800,CC(=O)Nc1ccc(C(F)(F)F)cc1Cl,0,0.28322238,10314 -131869,CCOC(=O)NNc1cc(C(F)(F)F)ccn1,0,0.2680679,11214 -131872,CCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N,0,0.36638388,6528 -131875,COc1ccc(C(=O)COc2ccc(C)cc2NC(C)=O)cc1,0,0.25753686,11861 -131893,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(OC)cccc3OC)cc2)cc1C(F)(F)F,1,0.46378136,3787 -131896,O=[N+]([O-])c1ccc(SCCO)nc1SCCO,0,0.22963522,13763 -131899,COc1ccccc1C(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1,0,0.5120128,2884 -131921,CN(/N=C/c1ccc(Cl)cc1)c1ncc(Cl)cc1C(F)(F)F,0,0.614094,1472 -131930,CN(C)C(=O)Oc1noc2cc(Cl)ccc12,0,0.24450338,12717 -131932,Clc1cncc(Cl)c1N/N=C/c1ccccc1,0,0.6298095,1298 -131945,CNC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1,0,0.38333118,5925 -131946,CCOC(=O)c1cc(-c2c(Cl)cccc2Cl)no1,0,0.14393628,20083 -131951,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1ccccc1,0,0.5475755,2296 -131958,COC(=O)c1cc(OC)nc2ccc(Br)cc12,0,0.30182776,9289 -131959,CN(C)C=Nc1nonc1-c1ccccc1,0,0.38337478,5924 -131960,CN(C)C=Nc1nonc1-c1ccc(Cl)cc1,0,0.5507417,2248 -131967,COC(=O)c1c(C(C)=O)c(C)n(C)c1C,0,0.2257376,14035 -132015,COC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OC,1,0.3942118,5581 -132023,Cc1ccc(Nc2ccccc2)nn1,0,0.30578345,9083 -132025,C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)c1oc(C)nc1C,0,0.24593389,12625 -132035,COc1ccccc1N1CCN(C(=O)c2c(C)noc2C)CC1,0,0.3434623,7380 -132062,NC(=S)NC1CC2C=CC1C2,0,0.19548304,16301 -132077,O=C(O)c1ccc(OCC(F)(F)F)nc1,0,0.15291813,19489 -132082,CN(C)c1c(F)cc(C(=O)NCc2ccccc2)cc1F,0,0.20120174,15867 -132117,Cc1c(C)c(C)c(C(=O)C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1C,0,0.38230562,5957 -132132,NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl,0,0.346179,7272 -132143,COc1cccc(/C=N/NC(=S)NC2CC3CCC2C3)c1OC,0,0.25237697,12208 -132146,N/C(Cc1nc(-c2ccc(F)cc2)cs1)=N\O,0,0.30538946,9101 -132157,COc1ccc(C(C)=O)cc1COc1ccc(Cl)cc1Cl,0,0.4832132,3399 -132185,Clc1cc(Cl)cc(NC2=NCCS2)c1,0,0.31037042,8864 -132196,CNNC(=S)NC1CC2CC1C1C=CCC21,0,0.39548534,5528 -132240,NC(=S)Nc1cc(Cl)ccc1Cl,0,0.40879494,5124 -132242,Cc1cc(C)c(NC(=S)N(C)C)cc1C,0,0.3684759,6449 -132256,CCOC(=O)C(=CNc1ccc2c(c1)CCN2C(C)=O)C(=O)OCC,0,0.28766444,10062 -132258,CC(C)(C)C(=O)Nc1cccc(-c2ncon2)c1,0,0.23732449,13222 -132262,COc1ccc(CCNC(=S)N(C)C)cc1OC,0,0.337951,7616 -132274,COC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.25720814,11886 -132280,CCOc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.31150955,8803 -132286,CC1=NNC(=O)C1Cc1ccc(F)cc1,0,0.26230666,11570 -132288,Cc1cccc(NC(=S)Nc2ccccn2)c1,0,0.3447157,7334 -132300,Nc1ccccc1-n1cccc1,0,0.35737306,6842 -132306,Clc1cc(Cl)cc(Nc2ncnc(-n3cccc3)n2)c1,0,0.49569625,3161 -132320,NNC(=S)Nc1ccc(C(F)(F)F)cc1Cl,0,0.49204838,3226 -132338,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1CC1,0,0.19373372,16420 -132340,COc1cc(Nc2ncnc(N)n2)cc(OC)c1OC,0,0.4907789,3244 -132346,NNC(=S)Nc1c(Br)cc(F)cc1Br,0,0.13524245,20643 -132347,CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.35914645,6780 -132374,COC(=S)Nc1cccc(C(F)(F)F)c1,0,0.2907149,9894 -132380,COc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1,0,0.5847071,1776 -132383,CCOC(=O)NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1,0,0.30275884,9243 -132384,NC(=O)c1snnc1-c1ccccc1,0,0.30350772,9200 -132393,C/C(=N\NC(N)=O)c1c(F)cccc1F,0,0.25491238,12053 -132403,CC(C)(C)c1cc(C(=O)NNS(=O)(=O)c2ccccc2)n[nH]1,0,0.22044525,14418 -132408,CC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21,0,0.24472845,12700 -132420,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1,0,0.39644873,5509 -132437,Cc1cc(Cl)ccc1NNC(=O)c1c(C)noc1C,0,0.43423122,4472 -132454,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2,0,0.3900681,5704 -132479,CCCC[C@@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.30656084,9040 -132505,COC(=O)c1cc(=O)c2cccc(OC)c2[nH]1,0,0.28362533,10296 -132518,CN(NC1OC(=O)c2ccccc21)c1ccccc1[N+](=O)[O-],0,0.64667124,1159 -132521,Cc1ccc(NNC(=O)c2ccno2)cc1Cl,0,0.20350274,15710 -132642,Cc1ccc(-c2csc3nc4cc(C(N)=O)ccc4c(=O)n23)cc1,0,0.6289228,1310 -132646,CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)OCC,0,0.4038701,5268 -132672,CCC(C)[C@H]1CNC(=O)C(=O)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.41056532,5083 -132709,CSC1=NCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.2330654,13531 -132727,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1,0,0.31715187,8515 -132733,NNC(=O)Cn1nc2n(c1=O)-c1ccccc1SC2,0,0.13460764,20691 -132761,Cc1nn(-c2ccccc2)cc1/C=N/NC(N)=S,0,0.68049175,880 -132788,COCCCNC(=O)c1ccccc1-c1cc(C)no1,0,0.25668347,11924 -132855,O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(Cl)cc1,0,0.39347315,5611 -132895,CCOC(=O)C(=CNc1cc(C)ccc1-n1cccc1)C(=O)OCC,0,0.4151047,4969 -132909,N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1,0,0.5334853,2516 -132922,C#Cc1cccc(-n2nnc(C(C)=O)c2C)c1,0,0.22172481,14326 -132923,N#Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.43802628,4389 -132930,Cc1cc(C(=O)NNS(=O)(=O)c2cccc(Cl)c2)nn1C(C)(C)C,0,0.25370464,12112 -132974,COC(=O)c1ccc(S(=O)(=O)NCc2ccc(OC)cc2)n1C,0,0.15553112,19268 -132984,Cc1cccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.45879668,3903 -132999,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.14445998,20053 -133001,Cc1c(Cl)cccc1S(=O)(=O)Nc1ccnn1C,0,0.26366955,11484 -133002,Cn1nccc1NS(=O)(=O)c1ccc(F)cc1,0,0.28200483,10381 -133008,C/C(=C\C(=O)Nc1cscc1C)C(=O)O,0,0.33287454,7827 -133011,Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)cs2)cc1,0,0.34636512,7265 -133020,NNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.4879552,3303 -133067,C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.19422027,16388 -133080,CN(C(=O)Nc1ccccc1)n1cnc2ccccc2c1=O,0,0.33403194,7774 -133088,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1C#N,0,0.39174038,5668 -133095,CN(C)c1cc(-c2ccc(C#N)cc2)oc(=O)c1Cl,0,0.42764556,4623 -133105,CCc1ccc(C(=O)O)cc1,0,0.15683283,19175 -133128,CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1,0,0.28589317,10167 -133137,CN(C)c1cccc2c1c(NC(=O)Nc1ccc(Cl)cc1Cl)nn2C,0,0.45066035,4085 -133146,Cc1cc(NC(=O)c2cc(C(C)(C)C)oc2C)no1,0,0.28550115,10192 -133170,COc1ccccc1NC(=O)Nc1ccc(CC#N)cc1,0,0.28014752,10485 -133177,O=C(NNc1ccc(F)cc1F)c1c(F)cccc1Cl,0,0.2965144,9599 -133202,Cc1c(/C=N/O)sc2ccccc12,0,0.60710996,1544 -133213,Cc1cc(C(N)=O)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.47188222,3611 -133223,CN(C)C(=O)O/N=C(\N)COc1ccc(C(C)(C)C)cc1,1,0.2553667,12023 -133228,Cc1ccc(-c2cc(Cc3ccc(F)cc3)c(=O)[nH]n2)cc1,0,0.5484094,2283 -133232,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.18680796,16941 -133245,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(C(C)(C)C)cc3)c12,0,0.81647176,210 -133258,CSc1c(C(N)=O)c(-c2ccc(Cl)cc2)nn1C,0,0.29509985,9668 -133270,NC(=O)C1CCN(CC(O)CSc2ccccc2)CC1,0,0.17898075,17522 -133283,CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,0,0.1766609,17702 -133298,S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl,0,0.404567,5247 -133311,O=C(Nc1ccc(F)cc1F)N1CCN(CCc2ccccc2)CC1,0,0.16236448,18785 -133319,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F,0,0.18466032,17100 -133326,COc1cc(NC(=O)c2ccc3snnc3c2)cc(OC)c1,0,0.32161024,8304 -133328,OCCN1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1,0,0.35344747,6991 -133330,Cc1cc2c(cc1C)CN(c1ccccc1)C2,0,0.49152145,3233 -133339,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O,0,0.06055601,23685 -133380,CSc1sc(C(=O)N(C)C)cc1S(=O)(=O)C(C)C,0,0.24996346,12358 -133383,CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC,0,0.31350002,8705 -133405,Cc1ccc(NC(=S)N2CCCCC2)cc1C,0,0.26528835,11370 -133414,Cc1cccc(-c2nc(N)nc(N)n2)c1,0,0.4710519,3630 -133446,CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)cc1,0,0.25170487,12254 -133451,Cc1cccc(C)c1NC(=S)N1CC(C)OC(C)C1,0,0.30494624,9128 -133455,COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.30227622,9262 -133463,Cc1nc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc(C)c2s1,0,0.534131,2498 -133471,CN=C(C)/C(C(=O)OC)=C(/O)c1ccccc1F,0,0.22354433,14197 -133487,Cc1ccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1,0,0.50179344,3054 -133493,O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccs1,0,0.15191846,19547 -133503,COc1ccccc1C(c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-],0,0.3073658,9011 -133520,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NNC(=O)C(C)C,0,0.2947547,9682 -133523,N/C(COc1cc(Cl)cc(Cl)c1)=N\O,0,0.23464756,13431 -133542,COc1ccc2[nH]c(C(=O)Nc3ncc(C)cc3Br)cc2c1,0,0.66365796,1005 -133592,NC(=O)c1cccc(CC(=O)c2ccccc2)c1,0,0.21928984,14509 -133679,COC(=O)c1c(NC(=O)c2ccc(C)cc2)csc1C,0,0.44374976,4246 -133719,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1cccc(Cl)c1,0,0.2705533,11056 -133769,O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1,0,0.06844471,23561 -133776,Cc1csc2c(N(C)CCO)ncnc12,0,0.24251832,12851 -133817,CC(C)(CCO)NC(=S)NC1CC2C=CC1C2,0,0.20495324,15609 -133821,CN(C)NC(=S)NC1CC2CCC1C2,0,0.28382635,10283 -133824,COC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O,0,0.24456632,12709 -133830,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.29304105,9780 -133831,O=C(CSc1nnnn1-c1ccc(O)cc1)c1cc2ccccc2o1,0,0.32034993,8356 -133832,CCCn1c(=O)c(Br)cn(-c2ccccc2C)c1=O,0,0.3695247,6410 -133842,COc1cc2c(cc1OC)C(c1ccccc1N)=NCC2,0,0.69364655,790 -133852,CCn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.11392021,21936 -133865,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)CSCC(=O)O,0,0.04918972,23778 -133873,CCCc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1,0,0.3265877,8095 -133874,CCOC(=O)Cn1cc(Cl)c(=O)c(Cl)c1,0,0.25262606,12187 -133875,CC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1,0,0.40196058,5328 -133908,COC(=O)c1sccc1NC(=S)Nc1cccc(F)c1,0,0.26336738,11505 -133918,CCOC(=O)CC(=O)Nc1ccn[nH]1,0,0.20307556,15744 -133923,COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1,0,0.29656306,9594 -133930,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)CC1,0,0.17693567,17678 -133932,COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)oc2C(F)(F)F)ccc1N1CCOCC1,1,0.30530676,9108 -133997,Cc1ccccc1NC(=O)Nc1cc(-c2ccccc2)nn1C,0,0.3111822,8825 -134040,CC(=O)CSc1cc(-c2ccccc2)nc2ncnn12,0,0.28015232,10484 -134059,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1,0,0.23468989,13426 -134091,OC(CNCc1ccc2c(c1)OCO2)COc1ccccc1,0,0.22331776,14207 -134145,CCS(=O)CC(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O,0,0.3418112,7447 -134149,Cc1nn(CC(=O)NN)c(C)c1Br,0,0.29931957,9435 -134150,COc1cccc(C2C(=O)c3ccccc3C2=O)c1,0,0.7268829,567 -134161,CCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C,0,0.21437477,14869 -134167,CCN(CC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1,0,0.30350736,9201 -134198,CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1,0,0.12650707,21234 -134201,CC(=O)/C(N=Nc1ccc(OC(F)(F)F)cc1)=C(\C)O,0,0.32667068,8089 -134235,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)no1,0,0.3363803,7681 -134245,Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccccc1,0,0.7376274,520 -134254,COC(=O)CSc1ccnc2cc(Cl)ccc12,0,0.22449885,14119 -134285,CCc1cccc(C)c1N1C(=O)CC(C)(C)CC1=O,0,0.17339611,17944 -134290,CC(C)(C)c1cc2ncc(C#N)c(N)n2n1,0,0.31288078,8737 -134302,CC(C)C(=O)NNC(=O)c1csc(-c2cccs2)n1,0,0.23483635,13411 -134326,CC(C)(C)c1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1,0,0.26010165,11706 -134333,Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.50565153,2985 -134355,C/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(F)c(F)c1,0,0.17326233,17956 -134363,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1,0,0.1517667,19555 -134380,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)c(Cl)c1,0,0.23598479,13322 -134411,Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])n1,0,0.5361092,2467 -134413,CC(=O)SC1CC(=O)N(c2c(C)cccc2C)C1=O,0,0.22230586,14276 -134424,CCc1ccn2cc(-c3ccc4c(c3)OCO4)nc2c1,0,0.50543505,2993 -134441,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.21803935,14595 -134489,C=CCn1c(SCC(=O)NNC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1,0,0.18460712,17104 -134493,CCOC(=O)c1c(C)noc1-c1ccc(Br)o1,0,0.25267577,12183 -134506,Clc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.44940865,4113 -134533,COC(OC)c1ccc(C#N)c(SCc2ccccc2)n1,0,0.34588307,7285 -134536,Cc1ccc(-n2nc(C)c3c(C)onc3c2=O)cc1,0,0.43631384,4428 -134538,COc1ccccc1NC1=NC(CO)(CO)CS1,0,0.3581528,6816 -134542,NNC(=O)c1ccc(-c2ccccc2F)cc1,0,0.4156354,4959 -134549,NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.34128338,7472 -134571,O=C1CSC(c2ccccn2)N1c1ccc(C(F)(F)F)cc1,0,0.20935716,15261 -134585,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F,0,0.42094716,4815 -134627,CSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1,0,0.22389731,14174 -134628,COCc1[nH]c(=S)[nH]c(=O)c1C,0,0.24159992,12909 -134631,NC(=S)Nc1ccc(F)cc1F,0,0.2498127,12369 -134633,COc1ccc(Br)c(C(=O)NC(C)(C)CO)c1,0,0.30562413,9089 -134649,CCOC(Cc1n[nH]c(=S)n1C)OCC,0,0.19891532,16060 -134653,Cc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1,0,0.5379657,2429 -134673,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)no1,0,0.18476485,17093 -134683,COc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1,0,0.52452016,2667 -134690,O=C(Nc1ccccc1F)OC1CN2CCC1CC2,0,0.12519984,21318 -134694,COc1ccc(CC(=O)Nc2ccccc2N2CCCCC2)cc1OC,0,0.3828784,5940 -134704,NC(=S)Nc1ccc(Cl)cc1Cl,0,0.4178723,4894 -134744,Fc1cc2[nH]cnc2cc1Cl,0,0.31561902,8593 -134802,CSc1nc(-c2ccc(C)cc2)nc(N)c1C#N,0,0.29210982,9824 -134814,CC(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,0,0.14864458,19795 -134824,Cc1ccc(-c2csnn2)cc1,0,0.26161087,11620 -134839,CNNC(=S)NCCC1=CCCCC1,0,0.31586593,8582 -134852,Cc1ccc(CNC2=NCCS2)cc1,0,0.33908966,7573 -134860,CN1C2CCC1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2,0,0.2343745,13448 -134863,CCOC(=O)CCSc1n[nH]c(=S)s1,0,0.2412698,12925 -134891,Cc1cc(C)c(-n2[nH]nnc2=S)c(C)c1,0,0.25587338,11985 -134912,O=C(NCc1csc(-c2cccs2)n1)c1ccccc1,0,0.21032164,15179 -134916,CN(C)c1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1,0,0.23197758,13605 -134950,O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1,0,0.5583273,2131 -134954,O=C(Nc1ccc(-c2csnn2)cc1)C(Cl)(Cl)Cl,0,0.32588637,8124 -134975,Cc1nc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,0,0.45727906,3937 -134986,CC(=O)NNC(=O)c1nc(-c2ccccc2)c(C)o1,0,0.3287136,7998 -135004,CSC1=N/C(=C\c2ccccc2Cl)C(=O)N1N(C)C,0,0.4991462,3095 -135028,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1cccc(Cl)c1,0,0.27474615,10802 -135029,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccccc1,0,0.22628301,13997 -135042,CC(C)(C)NC(=O)C(=O)NC(=O)c1c(F)cccc1Cl,0,0.20370463,15694 -135045,COC(=O)c1cc2cc(Cl)ccc2nc1SC,0,0.36095312,6708 -135050,Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1,0,0.3380052,7613 -135052,Cc1ccc(Cl)cc1NC(=S)N(C)N,0,0.39260688,5642 -135069,O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc2nonc12,0,0.37285668,6286 -135071,N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccccc1Cl,0,0.34253147,7413 -135078,O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccccc1,0,0.37864667,6089 -135092,N#C/C(=C\c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccn1,0,0.5196936,2741 -135102,O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccc(Cl)cc1Cl,0,0.52435184,2669 -135143,Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1,0,0.16181204,18828 -135151,N#Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.5720083,1924 -135170,CC(C)(C)C(=O)N(Cc1ccc(Cl)cc1)Cc1cccnc1,0,0.22640046,13988 -135174,CS(=O)(=O)NCCSc1cc(C(F)(F)F)nc2ccccc12,0,0.3710714,6355 -135181,CCOC(=O)Cc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1,0,0.11584363,21840 -135182,Cc1cccc2c(=O)cc(C(F)(F)F)[nH]c12,0,0.43433657,4467 -135203,Cc1cccc(NC(=O)c2ccco2)c1C(=O)O,0,0.15616845,19225 -135216,NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.2688263,11156 -135230,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cccc(Cl)c2)c1,0,0.27945542,10522 -135246,CCOC(=O)c1cc(NC(=O)CCC(=O)O)ccc1N1CCCCC1,0,0.08748349,23094 -135251,N/C(=N\NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1,0,0.46867314,3688 -135252,COC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O,0,0.3353312,7720 -135277,CC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O,0,0.23639135,13298 -135323,CN1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.20516554,15589 -135339,Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1,0,0.07050425,23522 -135344,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3Cl)s2)no1,0,0.36015776,6737 -135364,CC1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC(C)O1,0,0.17312485,17968 -135417,FC(F)(F)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)cn1,0,0.16034015,18928 -135419,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)c1ccc(F)cc1,0,0.23580304,13341 -135422,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)CSCC(=O)O,0,0.05406067,23744 -135460,COc1cccc(NC2=C(C#N)C(=O)NC(c3cccc(OC)c3O)S2)c1,0,0.7476428,467 -135488,O=C(O)c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.11005857,22166 -135507,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1,0,0.2881369,10036 -135526,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2)cc1,0,0.33718076,7645 -135548,Cc1cccc(Cl)c1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.49632844,3146 -135554,Cc1ccc(NNC(=O)c2snnc2C)cc1Cl,1,0.32349154,8226 -135579,NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.3454855,7299 -135603,O=C(Nc1ccccc1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O,0,0.253645,12118 -135614,O=C(O)CCNC(=S)Nc1cccc(F)c1,0,0.18742278,16888 -135616,O=C(O)Cc1csc(NC(=O)CSc2cccc(C(=O)O)n2)n1,0,0.059489638,23701 -135621,N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.89206326,71 -135625,FC(F)(F)c1nnc(Nc2ccc(Cl)cc2)s1,0,0.2155951,14774 -135650,O=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccccc2)[nH]1,0,0.43426856,4470 -135655,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2C(=O)O)cc1,0,0.23478098,13416 -135661,Cc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2,0,0.6194229,1408 -135673,Cc1nnc(Nc2ccccc2F)s1,0,0.21615756,14738 -135688,NC(=S)N/N=C1\CCSc2ccc(Cl)cc21,1,0.270144,11075 -135716,N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccc(Cl)cc1,0,0.4202841,4836 -135723,Nc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.3468385,7237 -135725,Cc1ccc2[nH]c(=S)n(-c3cccnc3)c(=O)c2c1,0,0.34206316,7436 -135732,NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.24876894,12434 -135749,Cc1ccc(N2CC(=O)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1,0,0.26143965,11632 -135788,NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.40531835,5226 -135804,Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)s2)cs1,0,0.31785455,8481 -135831,COC(C/C=C/[C@@H](O)COCc1ccccc1)OC,0,0.29643247,9603 -135833,COC(C[C@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.20302162,15750 -135839,COC(C[C@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC,0,0.22213,14291 -135854,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCCc2cccs2)N(C)C31,0,0.18205194,17292 -135865,Cc1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.31371623,8698 -135881,NC(=O)c1ccc(/C(N)=N/S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.4709547,3632 -135885,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.30965555,8895 -135889,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.3195554,8407 -135910,CCCCC(CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.4819664,3426 -135925,CC(C)(C)c1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1,0,0.63854504,1218 -135948,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4ccccc43)C21,0,0.10414442,22458 -135957,CCOC(=O)c1nc(C)c(C(C)=O)s1,0,0.21067677,15143 -135975,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.22324432,14214 -135976,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.5987815,1631 -136016,C[C@H]1CC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.31804767,8472 -136027,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.117471874,21727 -136039,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.09630012,22791 -136045,CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.06805185,23573 -136071,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,0,0.061747387,23665 -136102,COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1,0,0.3566673,6862 -136103,Cc1ccc(SCCN2CCN(C)CCC2=O)cc1,0,0.124110006,21372 -136126,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.27133256,11007 -136139,CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.35301715,7010 -136144,COc1cc(C(CC(=O)N2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.16060437,18909 -136152,CCCN1CCC(=O)N(CCSc2ccc(NC(C)=O)cc2)CC1,0,0.13506608,20657 -136157,COc1cc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.28558618,10186 -136174,COc1cc(O)c(C(CC(=O)N2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.26893133,11148 -136176,COc1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1OC,0,0.29823783,9505 -136183,O=c1ccn(Cc2ccccc2)cc1,0,0.2802924,10474 -136201,Cc1ccc(F)c([C@H]2[C@@H]3C=CCC[C@@]3(C)C(=O)N2Cc2ccccc2)c1,0,0.2956371,9642 -136207,COc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1Cl,0,0.29460582,9693 -136219,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12,0,0.31606957,8573 -136229,CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12,0,0.5041549,3015 -136239,CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.3097444,8891 -136247,COC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.25021505,12338 -136254,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1,0,0.27878168,10558 -136271,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.39887336,5433 -136281,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.4357627,4443 -136284,CCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.40409422,5264 -136287,Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1,0,0.20583469,15534 -136294,CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.19280604,16494 -136319,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1,0,0.37106153,6356 -136324,CCCCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1,0,0.5121653,2879 -136325,COc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3cc(C)cc(C)c32)cc1,0,0.64844257,1140 -136340,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1,0,0.15459332,19354 -136361,Cc1ccc(SCCN2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.15034069,19656 -136366,C=CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.16421746,18664 -136396,CC(C)C(CO)N1CCN(Cc2ccccc2)CCC1=O,0,0.17683901,17687 -136399,O=S(=O)(NCc1ccccc1)c1ccccc1Br,0,0.25978634,11730 -136425,C=CCCN([C@@H](C)C(=O)OC)S(=O)(=O)c1ccccc1Br,0,0.24953657,12394 -136445,C=C1CCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c2ccccc21,0,0.18498752,17077 -136465,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccc(F)cc1,0,0.4224741,4773 -136493,COC(=NC(C)C)NC(C)C,0,0.3300914,7939 -136497,Cc1ncc([N+](=O)[O-])n1CCOC(N)=O,0,0.26921228,11132 -136509,Nc1nc(-c2ccccc2)[nH]c(=O)c1N=O,0,0.43212092,4525 -136518,COc1cc(CC(=O)O)ccc1O,0,0.21286795,14969 -136534,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.1606849,18902 -136536,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,0,0.19273871,16508 -136542,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)c2ccccc2)cc1,0,0.42508763,4688 -136561,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C,0,0.17150526,18106 -136587,CCN(CC)C(=O)c1cccc(C)c1,0,0.26626235,11309 -136644,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0.13934475,20378 -136657,NCC(O)CC(=O)O,0,0.20203276,15822 -136658,O=C(O)c1cc(=O)c2ccccc2o1,0,0.1061298,22362 -136668,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4OC(COC5OC(C)C(O)C(O)[C@H]5O)C(O)C(O)C4O)cc3o2)cc1O,0,0.36486366,6571 -136676,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.27178618,10984 -136682,CC(=O)Oc1cccc(O)c1,0,0.29596984,9628 -136735,Cc1ncc([N+](=O)[O-])n1CC(C)O,0,0.2847335,10239 -136744,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0,0.55397743,2203 -136775,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,0,0.48482236,3367 -136776,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,0,0.48482236,3368 -136780,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.27404445,10841 -136797,CC(=O)N[C@@H](CS)C(=O)O,0,0.14909415,19761 -136802,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0,0.21964946,14482 -136805,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.21799976,14597 -136824,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,0,0.5702955,1949 -136857,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.8860919,77 -136865,NC(=Nc1ccccc1)Nc1ccccc1,0,0.42825177,4603 -136883,CS(=O)(=O)OCCCCOS(C)(=O)=O,0,0.27764127,10635 -136889,CCCOC(=O)c1ccc(O)cc1,0,0.22294925,14234 -136890,CCOC(=O)c1ccccc1C(=O)OCC,0,0.22102137,14375 -136892,O=C(O)Cc1cccc2ccccc12,0,0.21100834,15108 -136904,Oc1c(Br)cc(Br)cc1Br,0,0.34611437,7276 -136928,Nc1ccc([As](=O)(O)O)cc1,0,0.29821417,9506 -136935,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,0.24735337,12519 -136943,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0,0.704185,718 -136944,O=C1c2ccccc2C(=O)c2ccccc21,0,0.7648093,386 -136954,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0,0.2286589,13841 -136967,[Hg+]c1ccccc1,1,0.3116099,8799 -136992,C[N+](C)(C)CCOC(N)=O,0,0.31126913,8821 -136999,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0,0.35855865,6800 -137001,C[N+](C)(C)CCCCCC[N+](C)(C)C,0,0.3566485,6864 -137002,C[N+](C)(C)CCCCCC[N+](C)(C)C,0,0.3566485,6865 -137007,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.19889022,16063 -137013,CC(=O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,0,0.22052145,14414 -137021,CC(C)C[C@@H](N)C(=O)O,0,0.19973373,15997 -137027,CC1OC(O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)C(O)C(O)C1O,0,0.95355874,14 -137031,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1,0,0.385778,5851 -137037,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0,0.2750608,10785 -137046,O=C(OCc1ccccc1)c1ccc(O)cc1,0,0.19423498,16386 -137091,NC(=S)N/N=C/c1cccnc1,0,0.45886758,3902 -137096,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0,0.32267284,8260 -137100,NC(C(=O)O)c1ccc(O)cc1,0,0.26885366,11154 -137101,O=C(/C=C/c1ccccc1)NCCO,0,0.3857748,5852 -137103,COc1ccccc1OC(=O)Oc1ccccc1OC,0,0.40167823,5343 -137125,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,0,0.17566906,17768 -137138,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,0,0.27225396,10961 -137150,CC(=O)NC1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N,0,0.17785628,17588 -137169,C[C@@H]1CC2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.25773925,11848 -137171,CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O,0,0.2268179,13959 -137178,OCC(CO)NC1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.22163258,14334 -137182,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,0,0.35116574,7089 -137225,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.19916636,16041 -137233,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.24090044,12953 -137244,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.2813921,10414 -137290,Oc1ccc(Cl)c2cccnc12,1,0.78038,326 -137291,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0,0.71010506,681 -137302,OCC1OC(n2cnc3c(=S)nc[nH]c32)C(O)C1O,0,0.4701675,3648 -137325,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,0,0.3946981,5565 -137335,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,0,0.18551038,17035 -137339,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0,0.41153455,5065 -137341,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,0,0.4480397,4146 -137345,CC(O)(P(=O)(O)O)P(=O)(O)O,0,0.18632215,16971 -137357,CC1OC(C)OC(C)O1,0,0.3656769,6553 -137373,CCCOC(=O)c1ccccc1,0,0.22167301,14329 -137375,CCCCCCCCCCCCSCCOCCO,0,0.23003688,13736 -137400,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0,0.5051233,2999 -137413,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0,0.26574916,11342 -137416,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0,0.44137698,4308 -137420,COc1ccc(/C=C/C(=O)O)cc1,0,0.49949196,3092 -137422,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,0,0.25250363,12194 -137426,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0,0.22960702,13766 -137432,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,0,0.34221402,7427 -137443,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,0,0.5951057,1661 -137444,COC(=O)c1cccnc1,0,0.22466412,14113 -137465,C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.34040037,7511 -137500,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,0,0.31032962,8866 -137507,NC(CS)C(=O)O,0,0.30421194,9166 -137508,C/C=C/C=N/NC(=O)c1ccncc1,0,0.569676,1956 -137549,Cc1cccc(C)c1NC(=O)CN1CCCC1,0,0.17317662,17964 -137550,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.17552866,17774 -137555,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0,0.5941577,1670 -137559,CC(=O)Nc1ccc(CC(=O)O)cc1,0,0.17247444,18031 -137560,CC(C)Cc1ccc(CC(=O)O)cc1,0,0.22797523,13885 -137567,CC(C)(C)C(=O)NCCCC(=O)O,0,0.1565208,19196 -137576,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,0,0.49180698,3228 -137599,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,0,0.36368287,6614 -137612,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.28056693,10460 -137631,CC(NNC(=O)c1ccccc1)c1ccccc1,0,0.33389574,7785 -137644,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,0,0.26893544,11147 -137682,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0,0.26508632,11380 -137702,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0,0.4697826,3668 -137704,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0,0.4903507,3254 -137743,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,0,0.33111733,7904 -137745,O=C(O)/C=C/c1ccccc1,0,0.43104216,4538 -137749,O=C(O)c1ccccn1,0,0.1185643,21666 -137752,O=S(=O)(O)NC1CCCCC1,0,0.33754274,7627 -137764,CCOC(=O)[C@@H](N)CS,0,0.21138926,15069 -137765,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,0,0.40007928,5390 -137772,CC(C)CCCC(C)N,0,0.43096903,4541 -137775,OC/C=C/c1ccccc1,0,0.5705355,1945 -137783,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,0,0.42084926,4820 -137792,CCOc1ccc(NC(=O)CC(C)O)cc1,0,0.2539513,12104 -137836,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.34040037,7512 -137843,CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C,1,0.2904231,9912 -137860,Cc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)o1,0,0.12930267,21053 -137891,CCOC(=O)C1CCN(C(=O)c2cccnc2)CC1,0,0.18180816,17306 -137905,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.2565834,11933 -137936,COc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,0,0.2744794,10816 -137938,COc1ccccc1CNC(=O)COC(=O)c1cnccn1,0,0.1408579,20288 -137943,O=C(Nc1ccccn1)c1cccnc1,0,0.26774862,11234 -137947,Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)c1,0,0.08347449,23212 -137952,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1,0,0.10279545,22508 -137976,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1,0,0.6961974,772 -137992,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1,0,0.14973737,19711 -138036,C/C(N)=C(/C#N)C(=O)COc1ncnc2ccc(Br)cc12,0,0.3483198,7183 -138040,Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2,0,0.31845987,8455 -138124,Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1,0,0.5288127,2589 -138131,CS(=O)(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1,0,0.38946235,5718 -138165,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.22305685,14224 -138194,Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3,0,0.42132795,4808 -138210,CCS(=O)(=O)/N=C(\N)c1ccccc1,0,0.30069047,9354 -138212,CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O,0,0.17626564,17725 -138231,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NCC(F)(F)F)nc2c1,0,0.1786556,17545 -138236,CCOc1ccccc1C(=O)NC(C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C,0,0.08962878,23022 -138241,COc1cc(Cl)c(C)cc1NC(=O)COc1cc(C)nc(C(C)C)n1,0,0.32511148,8154 -138243,CC1(C)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O,0,0.1795855,17477 -138258,O=C(O)CCC(=O)c1ccc2c(c1)OCCCO2,0,0.09873336,22677 -138269,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2CCOC,0,0.515836,2807 -138282,CCCCn1c(SCC2CCCCO2)nc2cc(S(N)(=O)=O)ccc21,0,0.20366801,15696 -138288,COCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.34834814,7181 -138314,Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]c1=O,0,0.09108923,22978 -138318,CC(C)CC(=O)Nc1ccccc1N1CCOCC1,0,0.19365427,16429 -138330,Cc1noc(C)c1CSc1cc(C)c2ccccc2n1,0,0.4223307,4777 -138333,O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16367048,18692 -138338,CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,0,0.4700591,3654 -138343,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,0,0.47902527,3484 -138372,CCOc1ccccc1C1CC(=O)NC(SCC)=C1C#N,0,0.5668543,2005 -138375,NS(=O)(=O)c1ccc(CCNc2ncnc3sccc23)cc1,0,0.44419074,4234 -138382,O=C(NCc1cccs1)c1cc2ccccc2o1,0,0.26160175,11621 -138404,COc1ccc(C)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.59058,1711 -138429,CCN1C(=O)c2cccc3cccc1c23,0,0.38532943,5863 -138477,Cn1nnnc1SCC(=O)Nc1ccccc1Cl,0,0.21098095,15110 -138490,C/C(O)=C(\C#N)c1nnc2n1CCCCC2,0,0.1545594,19356 -138496,CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1,0,0.38510573,5876 -138521,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.07540838,23422 -138537,Cc1ccc(S(=O)(=O)NC2=NCCC2)cc1,0,0.29224935,9815 -138550,CC1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)CC(C)O1,0,0.17574883,17760 -138585,COC(=O)CSc1nc2ccccc2nc1SCC(=O)OC,1,0.22102295,14374 -138643,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(N(C)C)cc1,0,0.7159969,641 -138663,CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.14205255,20213 -138673,CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O,0,0.13179722,20895 -138693,C/C(N)=C(/C#N)C(=O)COC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.15536886,19287 -138710,CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.14137164,20256 -138713,O=C(NCc1cn2ccccc2n1)c1ccccc1,0,0.17354232,17936 -138721,c1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.13302195,20804 -138730,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,0,0.22320324,14217 -138744,O=C(COc1ccc(F)c(Cl)c1)c1ccc[nH]1,0,0.26523113,11372 -138746,O=C(O)c1ccccc1OCCOc1ccccc1,0,0.13621557,20587 -138794,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1,0,0.17715788,17660 -138797,Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.21917671,14520 -138801,O=C(O)CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.17400411,17897 -138836,COc1cc(OC)c(C(=O)COc2ncnc3ccccc23)c(OC)c1,0,0.5644429,2040 -138893,CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.4034307,5280 -138897,COCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)SC1=Nc1ccccc1,0,0.16273946,18763 -138919,O=C(Nc1cccnc1)Nc1ccccc1Cl,0,0.24483237,12696 -138920,C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.12233385,21475 -138938,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.13719253,20525 -138978,O=C(COC(=O)c1ccccn1)Nc1c(Cl)cccc1Cl,0,0.12819187,21129 -138993,NC(=O)C1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.27369183,10858 -139007,CCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2,0,0.36403385,6602 -139015,COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1,0,0.24687079,12560 -139017,O=C(CN1CCNCC1)Nc1ccccc1Cl,0,0.2053506,15569 -139023,CNC(=O)NC(=O)COC(=O)CCCOc1ccc(OC)cc1,0,0.1555493,19265 -139038,CNC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.17986925,17454 -139098,Cc1ccc(-c2sc(C)nc2CC(=O)O)cc1,0,0.29602525,9624 -139129,O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl,0,0.42861012,4596 -139141,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C,0,0.3890107,5731 -139170,CCC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1,0,0.09194369,22946 -139175,Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1,0,0.3721269,6311 -139201,COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC,0,0.6963647,771 -139202,CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.20122167,15864 -139205,O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F,0,0.24962464,12387 -139216,CCCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(N)(=O)=O)ccc21,0,0.28485718,10225 -139230,COCCNC(=O)CN1c2ccccc2CC1C,0,0.17340675,17943 -139236,CCCc1ccc(OCCNC(C)=O)cc1,0,0.13000055,21013 -139273,COc1ccc(CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.21053323,15158 -139277,COc1cc(C(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.25019774,12341 -139301,Cc1ccccc1-n1nc(C(=O)O)c(C)c(C#N)c1=O,0,0.17284536,17992 -139302,Cc1nc(CC(=O)Nc2nc(C(C)(C)C)cs2)cs1,0,0.13763429,20494 -139327,Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.3866791,5819 -139348,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,0,0.44142643,4307 -139352,CCOC(=O)CNC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.2428698,12825 -139388,COc1cccc(OCCSc2nnc3sc4ccccc4n23)c1,0,0.32800752,8020 -139419,O=C(CSc1nncs1)NCc1ccc2c(c1)OCO2,0,0.13715848,20528 -139423,O=C(c1cn[nH]c1)c1cc(F)ccc1O,0,0.40268892,5304 -139434,COCC(C)n1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O,0,0.11373014,21958 -139440,Cc1ccsc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.26096,11649 -139488,COc1ccc(C)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.25079796,12291 -139499,CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21,0,0.30535084,9103 -139520,CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.23534139,13379 -139533,CC(Sc1nnc(-c2ccc(Cl)cc2)n1C)C(N)=O,0,0.25241566,12203 -139543,Cc1cc(=O)[nH]c2ccccc12,0,0.32299846,8247 -139547,O=C(/C=N/O)Nc1ccccc1,0,0.4565534,3961 -139556,COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C,0,0.16457908,18633 -139654,O=C(COc1ccccc1)Nc1ccccc1N1CCCCC1,0,0.33678222,7664 -139685,CCOc1c(Br)cc(C(N)=O)cc1OC,0,0.31872135,8445 -139715,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCO,0,0.12793034,21154 -139753,COC(=O)c1cccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,0,0.2662916,11307 -139791,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1,0,0.22118011,14369 -139806,COc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1OC,0,0.4420419,4293 -139807,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.20575084,15542 -139820,O=C(O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.07605601,23410 -139851,C=CCn1c(CC(=O)OC)csc1=Nc1ccc(C(C)=O)cc1,0,0.29222205,9816 -139855,COCCNC(=O)COC(=O)CSCc1nc2ccccc2s1,0,0.07993764,23307 -139913,CCCCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.401654,5345 -139930,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,0,0.15952529,18988 -139938,CN(CC(=O)O)S(=O)(=O)c1cccs1,0,0.27680036,10682 -139944,Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.41472426,4980 -139948,COC(=O)c1ccc(CSCC(=O)Nc2cc(OC)cc(OC)c2)o1,0,0.14518724,20014 -139962,Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1,0,0.27586433,10727 -140021,COc1ccc(CC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.14648041,19940 -140040,COc1ccc(OC)c(C(=O)COC(=O)c2cc(C)oc2C)c1,0,0.22962019,13764 -140053,O=C1CSC(c2cccs2)N1c1ccccc1,0,0.17544584,17783 -140072,Cc1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(Cl)c1,0,0.12328114,21414 -140096,CCCn1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2c1=O,0,0.27306762,10897 -140113,CCNc1ccc(P(=S)(N(C)C)N(C)C)cc1,0,0.32705483,8065 -140141,c1ccc(-n2cnnc2SCc2nc3ccccc3s2)cc1,0,0.23834077,13147 -140158,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2)cc1,0,0.30603933,9072 -140203,Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1,0,0.6562094,1073 -140208,COc1ccccc1Nc1ncccc1C(=O)O,0,0.16447957,18645 -140240,COc1ccccc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.09179959,22952 -140289,COCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.23233153,13585 -140321,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.12303418,21435 -140339,CCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C,0,0.23102744,13669 -140346,Cc1cnc(C(=O)OCC(=O)NC(=O)NC(C)C)cn1,0,0.112017155,22059 -140353,COc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC,0,0.308126,8967 -140359,COc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1OC,0,0.10089645,22587 -140382,CCOC(=O)C1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1,0,0.33609322,7699 -140419,NC1=NC(c2ccccc2Cl)n2c(nc3ccccc32)N1,0,0.6878346,825 -140432,Cc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.2321632,13596 -140448,O=C(Nc1ccccc1N1CCCCC1)c1ccccc1F,0,0.27552274,10757 -140484,CCOC(=O)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1,0,0.15552656,19269 -140504,CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.19306317,16471 -140541,Cc1cc(C)n2nc(SCC(=O)N(C)c3ccccc3)nc2n1,0,0.20412335,15661 -140566,CCOc1ccccc1N1CC(C(=O)Nc2ccccc2N2CCOCC2)CC1=O,0,0.31649718,8551 -140620,COc1cccc(C(=O)Nc2ccc(C)cc2)c1,0,0.3907483,5687 -140634,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1,0,0.16259548,18771 -140636,CCc1nnc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)s1,0,0.124106005,21373 -140642,CN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1,0,0.11721926,21741 -140651,Cc1noc(C)c1COC(=O)c1cc(F)c(F)cc1Cl,0,0.2695855,11107 -140671,Cc1cc(C(N)=O)c2ccccc2n1,0,0.40265778,5307 -140737,COc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)o1,0,0.31483695,8631 -140761,CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccccc1,0,0.31970698,8393 -140781,CCOC(=O)c1cc(OCC(=O)NC(C)C(C)C)cc(C(=O)OCC)c1,0,0.15261275,19503 -140794,O=C(O)CNC1=NCCCCC1,0,0.20134373,15856 -140801,N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15423961,19383 -140820,CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc2c(c1)OCO2,0,0.0748402,23433 -140822,CCCCCN(C(=O)NC(=O)OCC1COc2ccccc2O1)S(C)(=O)=O,0,0.11664217,21775 -140872,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.15115261,19595 -140903,O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.3136928,8700 -140928,O=C(c1ccccc1F)N1CCc2ccccc21,0,0.31658265,8547 -141016,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2ccccc2c1=O,0,0.12912515,21069 -141020,O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NC1CCS(=O)(=O)C1,0,0.11220765,22042 -141094,Cc1ccc(NC(=O)CNc2cccc(C)c2C)c(C)c1,0,0.26668012,11283 -141096,C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1,0,0.7045517,714 -141127,COc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1,0,0.19795224,16120 -141145,Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1,0,0.2308761,13677 -141149,Cc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1,0,0.19041346,16686 -141150,CC12CCC(c3c(C(=O)O)nn(-c4ccccc4)c31)C2(C)C,0,0.180925,17386 -141155,Fc1ccccc1N1CCN(c2ncnc3[nH]ncc23)CC1,0,0.3339764,7775 -141172,CCOCCn1c(CCCO)nc2ccccc21,0,0.2458177,12632 -141202,CC(C)N(C(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)C(C)C,0,0.09025547,23006 -141260,CC(=O)c1cc(C#N)c(SCC(=O)OC(C)C)nc1C,0,0.25740126,11870 -141272,Cc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1,0,0.14534287,20007 -141281,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.22648719,13982 -141283,CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.13756666,20498 -141300,CCn1c(C)nc2cc(C(=O)OCCC(F)(F)F)ccc21,0,0.2511094,12276 -141316,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.1986777,16074 -141327,CC(C)Cc1nnc(NC(=O)c2ccncc2)s1,0,0.27466896,10807 -141335,COc1ccc(CCC2(C)NC(=O)NC2=O)cc1,0,0.21028662,15184 -141346,CC(C)CCOc1ccc(C(=O)O)cc1,0,0.12751685,21175 -141349,O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1,0,0.6272617,1327 -141393,CCOC(=O)CCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.07009816,23531 -141406,COC(=O)c1ccc(CSc2nnc(N)s2)cc1,0,0.13265999,20834 -141426,O=C(Cc1c[nH]c2ccccc12)Nc1nccs1,0,0.33707786,7653 -141435,CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1,0,0.2793579,10531 -141443,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncccc4C)ccc1c23,0,0.4765911,3521 -141445,Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1,0,0.44370306,4247 -141481,COC(=O)c1cccc(NC(=O)Cc2coc3cc(OC)ccc23)c1,0,0.18327288,17209 -141531,CC(=O)NC(C)C(=O)OCc1ccc(Cl)cc1Cl,0,0.15760273,19122 -141535,CCOC(=O)/C=C1\NC(=O)CS1,0,0.16337411,18718 -141562,O=C(c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.3693169,6417 -141625,Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccccc1,1,0.31203973,8786 -141645,CCCC1(CCC)NC(=O)NC1=O,0,0.1792053,17503 -141646,N#Cc1cnn(-c2ccccc2)c1N,0,0.33038858,7930 -141661,O=C(COc1ccccc1O)N1CCN(C(=O)c2ccco2)CC1,0,0.12729974,21193 -141698,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1,0,0.2679055,11224 -141865,CC(C)=CCCC(C)NC(=O)NC1CCCCC1,0,0.22602914,14018 -141869,CCc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1,0,0.13443863,20702 -141876,CC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.12728603,21194 -141880,Cc1cc([P+](=O)O)c(C)n1-c1ccc(Br)cc1,0,0.31901187,8430 -141916,COc1ccc(CCNC2=NCCS2)cc1,0,0.3240548,8199 -141935,Cn1nc(C(=O)OCC(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.2444907,12718 -141936,CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1,0,0.15692776,19171 -141962,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,0,0.3045093,9148 -141984,O=C(O)c1cc2cc(Cl)ccc2oc1=O,0,0.14184849,20224 -142022,Cn1nnnc1SCC(=O)Nc1c(Cl)cccc1Cl,0,0.2218706,14316 -142026,COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl,0,0.35438672,6959 -142041,Cc1ccc(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c(C)c1,0,0.1015423,22559 -142077,O=P(O)(O)C12CC3CC(CC(C3)C1)C2,0,0.29347125,9759 -142088,COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC,0,0.38092434,6011 -142090,COC(=O)c1ccc(CSc2nnc(Nc3ccccc3OC)s2)o1,0,0.29702863,9572 -142106,COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O,0,0.29391178,9731 -142125,COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1,0,0.26874113,11168 -142126,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.3152443,8612 -142128,COc1ccc(NC(=O)CSc2ccccn2)cc1OC,0,0.2546301,12065 -142134,Cc1ccccc1C(=O)/C=C1\NC(=O)CS1,0,0.4531273,4038 -142158,Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1,0,0.18444866,17116 -142239,CC(c1ccco1)N(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,0,0.124706425,21340 -142267,COc1ccc(-c2nnc(SCc3cc(C)cc(C)c3)o2)cc1,0,0.2053083,15575 -142277,CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)NCc1ccco1,0,0.25340003,12129 -142306,CCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.129053,21077 -142310,COc1cc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)cc(OC)c1,0,0.16618896,18514 -142317,CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1,0,0.27951995,10518 -142322,CC(C)(C)NC(=O)NC(=O)COC(=O)COc1ccc2c(c1)CCC2,0,0.1077118,22291 -142326,O=C(O)c1ccc2c(c1)CC(c1ccccc1)OC2=O,0,0.34720224,7224 -142337,C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2COC,0,0.5547911,2184 -142345,CN(CCc1ccccn1)C(=O)Nc1ccc(F)cc1,0,0.1505568,19639 -142353,O=C(COc1ccccc1Cl)NC(=O)NC1CCCC1,0,0.18720074,16907 -142522,N#CCC(=O)N1CCn2c1nc1ccccc12,0,0.0917043,22958 -142524,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(OC)cc2OC)c1,0,0.120963365,21545 -142560,CNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1,0,0.16441697,18652 -142561,C=C(C)CN(CC)C(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.15804236,19090 -142587,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c(C)c1,0,0.36888438,6433 -142597,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1,0,0.21778306,14611 -142598,COc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1,0,0.23030092,13724 -142606,Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.122836664,21447 -142632,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2OC(C)C)cc1,0,0.57943743,1832 -142640,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(F)cc1,0,0.31032896,8867 -142658,[O-]/[N+](=C\c1ccncc1)c1ccccc1,0,0.5164224,2795 -142724,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.25160185,12261 -142743,Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)n1,0,0.5583938,2130 -142745,CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C,0,0.27471617,10805 -142750,O=C(OCc1nnc(-c2ccccc2)o1)c1ccco1,0,0.10878571,22238 -142755,O=C(CCCOc1ccccc1)Nc1nccs1,0,0.26842725,11190 -142762,CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.3628708,6639 -142787,O=C(COC(=O)c1ccco1)NCc1cccs1,0,0.101670735,22551 -142788,CCN(CC)C(=O)COc1cccc2ccccc12,0,0.20024322,15953 -142789,CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21,1,0.7913002,283 -142798,O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15494606,19326 -142819,Cc1nn2cc(-c3ccccc3)nc2s1,0,0.31092656,8839 -142865,O=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1,0,0.29818472,9507 -142892,COC(=O)c1ccccc1NC(=O)CSc1nccn1C,0,0.14608335,19964 -142905,Cc1nc2cc(CO)ccc2s1,0,0.18417251,17140 -142907,O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1,0,0.43470758,4462 -142934,COC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F,0,0.39970195,5406 -142947,C/C(N)=C(/C#N)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1,0,0.35440293,6958 -142963,CSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C,0,0.077540316,23381 -142980,COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.2324711,13576 -142987,CC(C)n1nc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.09486929,22844 -142997,Cn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccncc1,0,0.3218049,8298 -143031,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1,0,0.2615236,11625 -143034,NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1,0,0.16100802,18876 -143039,CCOc1ccccc1OCCCC(=O)NC1=NCCS1,0,0.26053315,11675 -143045,COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1,0,0.5330195,2527 -143060,CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1,0,0.101466835,22562 -143154,CCCCNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,0,0.1626385,18770 -143171,Cc1ccc(Oc2ccccc2)c(NC=O)c1,0,0.5669572,2001 -143174,CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(/N=C/N(C)C)o1,0,0.36857748,6442 -143190,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)OCc1ccccc1,0,0.09671542,22771 -143215,COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2,0,0.30861694,8952 -143224,C=CCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC(=O)OC,0,0.09043349,23001 -143228,CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1,0,0.050719723,23767 -143237,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13260588,20837 -143247,COC(=O)c1sc(Nc2ccccc2)nc1C,0,0.34127346,7473 -143275,CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1,0,0.46953002,3674 -143286,CC(C)COC(=O)NCC12C=CC(O1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.27785835,10617 -143316,CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.34494936,7325 -143335,CCn1c(C)csc1=NC(=O)c1ccccc1,0,0.3204571,8347 -143385,COc1ccccc1-c1nnc(Nc2nc3c(OC)cccc3s2)o1,1,0.77699536,345 -143388,CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12,0,0.58900374,1732 -143392,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.33907497,7574 -143406,Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3)c2N)c1,0,0.3870368,5808 -143469,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1,0,0.13492858,20670 -143476,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.15397058,19395 -143497,CCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.18381613,17166 -143503,CCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C,0,0.19007443,16704 -143513,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.14713858,19896 -143528,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n1C,0,0.40435228,5251 -143553,CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1,0,0.38100776,6010 -143566,Cc1nc2sc(C(c3cccc(F)c3)N3CCC(C)CC3)c(O)n2n1,0,0.36472714,6577 -143569,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1,0,0.17248917,18027 -143596,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1,0,0.06565424,23612 -143608,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12,0,0.26991054,11091 -143629,CCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2,0,0.14663908,19926 -143656,COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccs2)c1,0,0.17068318,18166 -143686,COc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)c(OC)c1,0,0.26880062,11159 -143740,CSc1ccc(CNc2ccccn2)cc1,0,0.3456104,7293 -143758,CCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12,0,0.3444853,7345 -143778,O=C(O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.209165,15274 -143784,Cc1nc2sc(C(c3ccco3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.2579232,11841 -143798,CCOc1cc2[nH]c(=O)n(Cc3cccc(OC)c3)c(=O)c2cc1OCC,0,0.36224726,6662 -143815,O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCCC2,0,0.23709694,13244 -143821,CCCCOC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.17065749,18167 -143855,COc1cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O,1,0.90600187,49 -143861,COc1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.29076126,9892 -143863,CCn1cc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c(C)n1,0,0.17319916,17963 -143868,COc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.29909697,9451 -143885,Cc1ccc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.41370204,5009 -143886,Cc1cccc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0,0.26711687,11261 -143895,Cn1ccnc1SCC(=O)c1ccc(Br)cc1,0,0.24977568,12374 -143910,CC(C(=O)O)N1C(=O)CSc2ncccc21,0,0.06372751,23638 -143919,COc1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,0,0.34548292,7300 -143935,CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.20295498,15755 -143941,CCC(C)OC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC,0,0.47008172,3652 -143998,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)cc1,0,0.1906491,16667 -144024,Clc1ccc2nc(N3CCCCC3)sc2c1,0,0.40329513,5282 -144027,Cc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.18923256,16759 -144079,Cc1ccc(NC(=O)c2ocnc2C)cc1Cl,0,0.2771669,10658 -144093,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.421881,4793 -144105,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(C)CC1,0,0.15040898,19650 -144129,COC(=O)c1ccccc1NC(=O)Cn1ccnc1,0,0.12408321,21375 -144162,CCN(CC)C(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.15894268,19029 -144171,Cc1nc2sc(C(c3ccccc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,0,0.33619535,7693 -144175,Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1,0,0.06591846,23606 -144180,COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC,0,0.1695023,18250 -144193,CCOCCCNC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.19650133,16231 -144197,CCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O,0,0.20477064,15620 -144212,Cc1cc(N2C(=O)C3CCCN3C2c2cccc(Cl)c2)no1,0,0.18929708,16755 -144214,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C,0,0.34128425,7471 -144217,CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2,0,0.15833256,19069 -144254,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.121008396,21542 -144261,COC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.24008378,13011 -144275,CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.42523736,4681 -144286,Cc1cc(C)cc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)c1,0,0.20849463,15334 -144287,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1,0,0.17775428,17602 -144322,Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1,0,0.21772604,14615 -144325,CCOCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.08777548,23082 -144356,CCCS(=O)(=O)N1CCC(C(=O)NCCCOCC)CC1,0,0.20053837,15923 -144359,CC(C)Cn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.14823738,19824 -144360,CCOc1ccc(-n2c(SCC(=O)NC(C)CC)nc3n[nH]c(C)c3c2=N)cc1,0,0.200075,15973 -144373,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.24215372,12874 -144383,CCCN1Cc2cccc(C(=O)NCc3ccccc3)c2C1=O,0,0.26333404,11507 -144418,Cc1cccc(CN2CCNC2=O)c1,0,0.19546624,16302 -144462,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)c(O)c1,0,0.15630533,19216 -144482,COc1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1,0,0.10258045,22515 -144485,O=S(=O)(c1ccccc1C(F)(F)F)N1CCOCC1,0,0.16161434,18842 -144524,CCOc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.48229128,3419 -144577,CCOc1ccccc1C1C(C#N)=C(N)Oc2n[nH]c(CC)c21,0,0.5179649,2770 -144594,CNC(=O)Nc1cc(C(C)(C)C)no1,0,0.24817447,12472 -144610,S=c1[nH]nc(-c2cccc(Br)c2)o1,0,0.25233996,12209 -144633,COc1cc(NS(=O)(=O)c2ccc(Br)s2)cc(OC)c1,0,0.33170444,7883 -144663,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccco3)CC2)cc1,0,0.16249295,18778 -144670,O=C(O)c1ccc2c(c1)C(c1ccccc1)OC2=O,0,0.17326947,17954 -144672,COc1ccccc1NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.34737456,7215 -144676,COc1ccc(NC(=O)c2cc(C(C)C)on2)cc1OC,0,0.38129753,5999 -144685,CCCCC(CC)CNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.09354125,22900 -144690,C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1,0,0.21017604,15193 -144733,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.1661038,18525 -144764,COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1C,0,0.39967972,5408 -144777,CC(C)OCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.2005749,15919 -144784,COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1,0,0.44160688,4300 -144799,COc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,0,0.18612659,16984 -144836,CCOC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2ccc(Cl)cc2)o1,0,0.21678942,14679 -144839,O=C(CCN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F,0,0.11178549,22075 -144846,CCC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.42521504,4682 -144848,CCC(Sc1nc2c(c(=O)[nH]1)CCC2)C(=O)Nc1cccc(OC)c1,0,0.23474188,13421 -144855,Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O,0,0.14515454,20016 -144865,CC1=CC(C)(C)Nc2ccccc21,0,0.40293008,5298 -144890,CCC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O,0,0.078459285,23353 -144899,COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3Cl)c(C)nc12,0,0.30630022,9058 -144910,Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1,0,0.3621972,6664 -144911,CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.139458,20371 -144930,CCOC(=O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,0,0.20717658,15440 -144936,CCOC(=O)c1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1,0,0.19292986,16482 -144944,Cc1ccc2c(c1)-c1c(cnn1CC(=O)O)CO2,0,0.28195712,10385 -144990,CCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1,0,0.14597116,19974 -144993,CCCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.3859949,5846 -145031,CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.11007407,22163 -145060,COc1cccc(C2=NOC(C(=O)NC3CCCCC3)C2)c1,0,0.26266268,11547 -145064,CC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1,0,0.09469616,22854 -145094,COc1ccccc1N(CN1CCCC1=O)C(=O)c1ccccc1F,0,0.1517618,19557 -145118,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NCc1ccc2c(c1)OCO2,0,0.07802728,23367 -145149,COc1ccc(NC(=O)C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)cc1OC,0,0.6556765,1080 -145156,COCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O,0,0.1801123,17437 -145203,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1,0,0.21556778,14776 -145217,CCOc1ccc(N2C(=O)c3cccnc3C2=O)cc1,0,0.45302463,4043 -145220,COC(=O)CCC(=O)Nc1cccc(Br)c1,0,0.121892475,21495 -145222,Cc1cc(=O)c2cc(Cl)ccc2[nH]1,0,0.4846087,3374 -145223,COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S,0,0.2594993,11753 -145235,CNC(=O)c1cccc(N2CCCC2=O)c1,0,0.18852156,16811 -145237,COC(=O)c1ccccc1Nc1ccccc1,0,0.3167101,8541 -145247,C=CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.19263592,16513 -145250,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.2038224,15686 -145255,CC(C)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1,0,0.122604504,21459 -145282,COC(=O)CC1Oc2ccccc2N(Cc2ccc(C)cc2)C1=O,0,0.23626149,13307 -145313,CCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1,0,0.3243847,8185 -145375,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1,0,0.17137279,18116 -145386,CCCc1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.04921514,23777 -145402,COc1cc(OC)c(NC(=O)Cn2cccc2)cc1Cl,0,0.19308619,16468 -145465,COc1cc(C)c(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)cc1C,0,0.14586607,19981 -145510,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC,0,0.18378295,17167 -145519,COC(=O)Nc1ccc(C)c2nsnc12,0,0.40463558,5246 -145520,CCCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.37443325,6227 -145526,CN1CCN(C(CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)CC1,0,0.20487747,15613 -145536,CCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.20402522,15669 -145538,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.15446034,19364 -145554,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2C)c1,0,0.30354762,9198 -145580,O=C(COc1ccccc1)NCCn1ccc2ccccc21,0,0.19946532,16019 -145604,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1c[nH]c2ccccc12,0,0.29597175,9627 -145611,O=C(O)Cn1cc2c(n1)CCCCC2,0,0.17370515,17917 -145651,COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1OC,0,0.5854263,1771 -145670,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.10243984,22517 -145679,CCN(CC)C(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C,0,0.37238532,6297 -145682,COc1ccc(C2C(C(=O)N3CCOCC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.15301321,19481 -145686,CN1C(=O)c2ccccc2C(C(=O)NCc2ccco2)C1c1c[nH]c2ccccc12,0,0.4184609,4878 -145688,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3CCCCC3C)n2)cc1,0,0.18268073,17249 -145709,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.35445464,6957 -145713,CCOCCCNC(=O)C(NC(=O)CNC(C)=O)c1ccc(Cl)cc1,0,0.14984524,19698 -145736,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1,0,0.12231317,21477 -145803,Cc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1,0,0.23673372,13277 -145813,Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)c(C)c1,0,0.16870779,18320 -145836,COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(OC)c(OC)c2)n2nnnc2N1,0,0.43327817,4498 -145876,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1,0,0.15605728,19231 -145878,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1C,0,0.31529185,8605 -145901,CCN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.23371778,13480 -145902,COC(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.078153744,23362 -145925,COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.18466762,17098 -145940,COc1ccccc1-c1nnc(SCC(=O)N2CC(C)CC(C)C2)o1,0,0.09902688,22665 -145946,COc1ccc(Cc2nnc(Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.3092381,8921 -145978,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC,0,0.18496042,17079 -145986,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)o1,0,0.3427938,7406 -145987,O=C(O)CN1CCN(Cc2ccccc2)C1=O,0,0.13579802,20609 -146038,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.28523716,10204 -146050,COc1ccccc1CNS(=O)(=O)c1c(C)noc1C,0,0.2199216,14465 -146056,O=C(O)CC(c1ccccc1)n1cnnn1,0,0.12622292,21245 -146058,COc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.2853225,10200 -146070,COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.23905411,13079 -146096,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1,0,0.28300023,10325 -146104,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3Cl)CC2)C1,0,0.21430786,14874 -146111,CCc1c(C)nc2cc(-c3ccc(OC)cc3)[nH]n2c1=O,0,0.42398578,4720 -146115,Cc1nc2sc(C(c3ccccc3)N3CCOCC3)c(O)n2n1,1,0.24586077,12630 -146121,CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C,0,0.4933879,3205 -146129,CCN1CCN(c2ncnc3sc(C(=O)Nc4ccccc4F)c(C)c23)CC1,0,0.44752294,4155 -146131,O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1,0,0.24610427,12612 -146144,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.13700837,20537 -146164,CCOc1cc(C#N)c(NC(=O)c2cccnc2)cc1OCC,1,0.41321978,5026 -146176,CCn1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)n1,0,0.19212915,16558 -146192,CCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3C12,0,0.27626923,10710 -146208,CCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.20523162,15583 -146263,Cn1cnc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1,0,0.25869516,11797 -146286,O=C(O)C1CC(=O)N(Cc2ccc(F)cc2)C1,0,0.13813262,20463 -146316,Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3cccs3)on2)cn1,0,0.532661,2531 -146344,COc1cccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1,0,0.2522465,12220 -146346,COc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1,0,0.18987107,16717 -146367,CCCc1nnc(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.068703994,23555 -146370,CCOC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,0,0.166633,18474 -146386,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.1501031,19677 -146460,CCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sccc3n12,0,0.21276933,14978 -146465,COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O,0,0.14068682,20299 -146506,CCc1nnc(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.089862496,23015 -146519,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1,0,0.35563827,6905 -146522,CN(C)C(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cc2)cc1,0,0.3188846,8433 -146538,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1Cl,0,0.41766614,4901 -146543,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccccc3)ccc21,0,0.10090577,22586 -146561,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1nccs1,0,0.20965825,15245 -146562,CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1,0,0.23472354,13422 -146571,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O,0,0.2730512,10900 -146617,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.24555486,12649 -146619,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.16317096,18728 -146656,CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH][nH]2)CC1,0,0.16745357,18412 -146664,N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1cccnc1,0,0.5091968,2926 -146676,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3)cnc21,0,0.1993254,16029 -146683,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1,0,0.07093116,23517 -146722,Cc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.28409415,10271 -146756,CCn1c(=S)ccc2ccc(OC)cc21,0,0.29782352,9529 -146758,O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,0,0.1746253,17858 -146766,CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.26465058,11406 -146774,NC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.1382686,20457 -146809,Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,1,0.32106596,8323 -146841,COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1,0,0.2664699,11295 -146909,Nc1nonc1-n1nncc1-c1ccccc1,0,0.36190522,6675 -146921,CC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.14388432,20086 -146950,Cc1ccccc1C1CC(c2ccccc2OC(F)F)Nc2ncnn21,0,0.46748766,3714 -146983,COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1,0,0.47081706,3634 -146987,O=C(Nc1ccccc1O)c1ccc(Cl)cc1,0,0.24887356,12426 -146998,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,0,0.09095306,22985 -147017,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1,0,0.25892106,11784 -147025,Cc1cc(NC(=O)c2noc3c2CCCC3)nn1Cc1ccc(Cl)cc1,0,0.19216771,16556 -147049,C=C(C)Cn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.28738514,10081 -147053,CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.09000682,23012 -147065,COCC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.28402603,10275 -147103,COc1ccc(N2CCC(CNC(=O)Nc3ccc(OC)cc3OC)C2)cc1,0,0.25598213,11974 -147107,CCCOc1ccccc1NC(=O)c1ccc(N)cc1,0,0.35464752,6948 -147113,Cc1cc2cc(CNC(=O)CC(C)C)ccc2n1C,0,0.19166067,16593 -147125,CCCCN(CC)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.1563941,19208 -147141,CCC(C)NC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.15140517,19577 -147162,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,0,0.23124841,13651 -147163,COC(=O)c1cc2occc2n1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.21004379,15209 -147183,COC(=O)CCSCC(=O)Nc1cc(C)on1,0,0.06551439,23614 -147207,FC(F)(F)c1cc(-c2ccccc2)nc(-n2cncn2)n1,0,0.4873376,3313 -147209,CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.18645966,16964 -147224,Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O,0,0.36050376,6725 -147242,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1sccc1C,0,0.31284708,8738 -147247,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC,0,0.1981079,16111 -147254,COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.1894798,16745 -147274,COC(=O)c1cc2sccc2n1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.2098525,15227 -147291,COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.15143868,19574 -147303,Cc1ccc(C)c(NC(=O)CCn2nc(C)cc2C)c1,0,0.27400118,10844 -147309,Cc1ccc2nsnc2c1N(S(C)(=O)=O)S(C)(=O)=O,0,0.27318364,10889 -147355,CCCNC(=O)c1cc(-c2ccco2)on1,0,0.2949664,9673 -147394,CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.12439672,21349 -147406,CN(Cc1ccccc1)C(=O)CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O,0,0.279815,10504 -147443,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1,0,0.13037735,20983 -147478,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1,0,0.13771798,20486 -147500,CC1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.13274907,20827 -147515,CCCCNC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21,0,0.11834138,21681 -147528,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC,0,0.45605394,3974 -147554,CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.15184836,19550 -147577,CC1(C)N=C(c2cccc(F)c2)C(=O)N1,0,0.2277501,13899 -147599,CC(C(=O)O)C1SC(=O)NC1=O,0,0.21503444,14810 -147610,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCCC1,0,0.1843373,17124 -147619,CCC1Oc2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.087174654,23103 -147622,CCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.1963682,16239 -147642,COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.15238582,19519 -147656,CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12,0,0.21171878,15049 -147663,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13855672,20440 -147665,COc1cccc(-c2nc(CS(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1,0,0.12382332,21388 -147688,CCn1c(=O)cc(OCC(=O)NCCCN2CCC(C)CC2)c2ccccc21,0,0.15789509,19102 -147742,COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1,0,0.23695245,13257 -147757,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1,0,0.1165131,21788 -147761,CCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1,0,0.19184725,16581 -147770,CNc1oc(C)nc1S(=O)(=O)c1ccc(C)cc1,0,0.35118115,7088 -147791,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCO,0,0.26555482,11356 -147824,COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC,0,0.121841356,21499 -147890,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccccc1,0,0.1430822,20132 -147904,Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,0,0.5882611,1743 -147908,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1,0,0.060720794,23682 -147921,COc1cccc(NC(=O)c2ocnc2C)c1,0,0.27416417,10833 -147927,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C,0,0.3319906,7869 -147934,Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccs3)nc12,0,0.3246568,8173 -147935,Cc1ccc(NC(=O)Cn2cccc2)cc1C,0,0.13063622,20968 -147960,COc1ccc(C)c2sc(N3CCCC3)nc12,0,0.40421906,5258 -147977,COc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OC,0,0.25959873,11746 -147987,CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.16875255,18313 -147991,COc1ccccc1CN1CC(C(=O)NC2CCCCC2)CC1=O,0,0.115539044,21860 -147992,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccc2nsnc12,0,0.13502711,20660 -148013,CC(=O)NCC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.1943471,16376 -148018,COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1Cl,0,0.22924319,13796 -148021,CC(=O)c1cccc(NC(=O)c2oc(C)nc2C)c1,0,0.10786178,22279 -148090,COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,0,0.28608447,10158 -148104,CCOc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.082883656,23223 -148110,COC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.1331095,20795 -148121,CCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.23157106,13634 -148151,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1,0,0.13046537,20976 -148154,Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.1462475,19952 -148182,COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N,0,0.37050053,6384 -148188,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Br,0,0.22896077,13817 -148200,CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cccnc12,0,0.6168055,1442 -148202,CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12,0,0.5374195,2445 -148237,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccccc3)C(C)C)ccc21,0,0.13721362,20522 -148246,CC(C)C(NS(=O)(=O)c1ccc(Br)s1)C(=O)O,0,0.18474063,17094 -148265,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCCC1,0,0.27885678,10552 -148266,COc1ccccc1-n1cnc2cc(C(=O)NCCCN3CCOCC3)ccc21,0,0.3164265,8557 -148271,CCOC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.16812125,18356 -148280,COc1ccc(C(=O)NCCn2ccc3ccccc32)c(OC)c1,0,0.34251994,7415 -148285,Cc1ccccc1NC(=O)CSC(N)=O,0,0.17130156,18123 -148289,C/C=C/C=[N+](\[O-])C(C)/C(=N/O)c1ccc(F)cc1,0,0.25865006,11801 -148290,CC(C)(C)OC(=O)NC(CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.27074686,11043 -148300,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.18440196,17120 -148327,COc1nc(OC/C(N)=N/O)nc(N2CCOCC2)n1,0,0.16653736,18481 -148377,O=C(NCc1ccccc1)c1cc(-c2ccco2)on1,0,0.34816214,7188 -148384,COC(=O)C1=C(C(C)=O)C(c2ccc(C(=O)OC)cc2)n2nnnc2N1,0,0.32988063,7949 -148391,CCOCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.18727621,16903 -148404,CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1,0,0.27931774,10532 -148435,COc1cccc(/C=N/n2cncn2)c1OCC#N,0,0.3972626,5485 -148453,CCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O,0,0.2786233,10567 -148460,Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)no1,0,0.24389362,12750 -148468,CC1CCN(C(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)CC1,0,0.11684704,21761 -148490,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1574928,19131 -148493,CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.2128861,14968 -148561,Cc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2,0,0.1591726,19014 -148593,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.2621335,11582 -148601,CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O,0,0.25411233,12095 -148621,COc1ccc(OC)c(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1,0,0.33642328,7677 -148653,CCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1,0,0.34291232,7401 -148682,NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1,0,0.49309042,3209 -148700,CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1,0,0.13830782,20455 -148711,CCCCC(NC(C)=O)c1nc2ccccc2n1CCC,0,0.22204798,14301 -148734,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1,0,0.18418027,17139 -148742,COC(=O)C1CCC(C)(C(=O)Nc2ccccc2)C1(C)C,0,0.15380442,19413 -148768,Cc1oc2ccc(OCC(N)=O)cc2c1C(=O)OC(C)C,0,0.1420725,20211 -148775,CCOc1ccccc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,0,0.4160493,4946 -148791,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cn1,0,0.15868865,19044 -148806,COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1,0,0.20807552,15361 -148832,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccccc3C)ccc21,0,0.12477663,21336 -148849,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.10774113,22289 -148850,O=C(c1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.31415123,8674 -148851,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCC1CCCO1,0,0.06435164,23627 -148854,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C)cc1,0,0.19108102,16639 -148874,CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,0,0.18815126,16836 -148895,COc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.19455771,16365 -148902,CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.25821304,11829 -148924,CCOc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.21776049,14613 -148930,Cc1cccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1,0,0.40125704,5360 -148958,CCCC1CCC(C(=O)Nn2cnc3ccccc3c2=O)CC1,0,0.14497523,20023 -148981,Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1,0,0.18904431,16773 -148988,CCCCOc1cc(=O)[nH]c(=O)[nH]1,0,0.27325353,10883 -149012,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.14597706,19972 -149034,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(F)c1,0,0.54311144,2349 -149037,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.1935404,16438 -149069,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.11974984,21604 -149077,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O,0,0.2121905,15008 -149155,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1OC,0,0.06210801,23661 -149165,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2cccc(Cl)c2C)c1C,1,0.74877447,456 -149185,CCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.26180142,11606 -149198,CCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1,0,0.1264856,21236 -149250,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2CC1C,0,0.24893253,12421 -149255,Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O,0,0.24124539,12928 -149262,COCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.2625173,11554 -149267,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O,0,0.22618012,14008 -149275,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)CC,0,0.18703857,16924 -149290,COc1ccccc1CNC(=O)CCN1C(=O)COc2ccc(C)cc21,0,0.15992731,18960 -149305,COc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1,0,0.1498558,19696 -149364,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1,0,0.14975002,19708 -149371,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.18950662,16743 -149375,CC(=O)N1CCc2cc(S(=O)(=O)NCCCOC(C)C)ccc21,0,0.13851976,20443 -149399,CCOc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1OC,0,0.22783655,13892 -149401,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.08898257,23037 -149402,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC,0,0.12762627,21169 -149412,CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2)c1N,0,0.41161877,5064 -149418,O=C1NCCCN1Cc1ccc(F)cc1Cl,0,0.22622682,14004 -149443,Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.18874481,16792 -149449,COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC,0,0.31843603,8457 -149492,COc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.67099625,957 -149494,COc1ccccc1-c1cc(C(=O)Nc2cc(C)on2)no1,0,0.635999,1240 -149500,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC,0,0.43862814,4372 -149513,CCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.11000811,22170 -149517,COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.6015037,1604 -149535,CC(C)CNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.42754233,4626 -149557,Nc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1,0,0.5110402,2901 -149602,COc1cccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)c1OC,0,0.38033167,6032 -149614,O=C(Cc1ccc(F)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.17684834,17686 -149623,CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1,0,0.25978693,11729 -149626,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCN(C)CC2)o1,0,0.16542616,18576 -149632,Cc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2c1,0,0.30622172,9064 -149650,CC(O)CNc1ncnc2nc[nH]c12,0,0.31467953,8638 -149697,CSc1nc2ccccc2n1CC(=O)Nc1ccc(C)c(C)c1,0,0.36219886,6663 -149705,O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1,0,0.115852565,21839 -149715,CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,0,0.18040119,17420 -149759,FC(F)(F)Oc1ccc(Nc2nc3ccccc3o2)cc1,0,0.56384516,2045 -149763,CCOC(=O)CC(NC(=O)c1ccco1)c1ccccc1Cl,0,0.21029408,15181 -149764,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC,0,0.65126497,1115 -149783,Cc1ccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1,0,0.20775133,15398 -149796,CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1,0,0.7782999,335 -149817,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.1268951,21210 -149828,O=c1ccn(CCOc2ccc(Cl)cc2)c(=O)[nH]1,0,0.29256868,9798 -149841,CCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.35018888,7114 -149872,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.117473,21726 -149877,O=c1[nH]ncc2c3ccccc3n(Cc3ccccc3)c12,0,0.5304368,2564 -149915,Cc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1,0,0.21756124,14627 -149933,COCCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1,0,0.1253872,21305 -149940,Cc1nnc(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.09843686,22696 -149941,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C,0,0.37453663,6223 -149964,CCOC(=O)C(C)n1cnc2c(oc3ccccc32)c1=O,0,0.240936,12949 -149968,CCC(Sc1ncccc1C(=O)O)C(=O)N1CCOCC1,0,0.06635935,23597 -149970,Clc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.38853794,5746 -150073,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1,0,0.442885,4270 -150103,O=C(O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccco1,0,0.11747649,21725 -150119,O=C(Nc1ccccn1)Nc1cccs1,0,0.31702095,8525 -150120,COc1cc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.4233085,4747 -150162,CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.25043386,12316 -150184,COc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.28915223,9985 -150189,COc1ccc(C(CC(=O)NC(C)(C)C)n2cccc2)cc1,0,0.19993517,15986 -150197,CN1C(=O)CSc2ccc(NC(=O)Nc3ccccn3)cc21,0,0.2219213,14312 -150201,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br,0,0.46425465,3774 -150205,C=CCc1cccc(C2Nc3ccccc3C(=O)N2O)c1O,0,0.63742507,1224 -150208,CCCNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.15886645,19035 -150235,CC(C)COC(=O)NCCCOC(=O)Nc1ccccc1,0,0.18078548,17393 -150253,CCOC(=O)c1c(C)oc(/N=C/c2ccccc2O)c1C#N,0,0.6168296,1441 -150262,CC1CCN(C(=O)c2ccc(COc3ccccc3Cl)o2)CC1,0,0.32067087,8341 -150310,COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(Cl)ccc1OC,0,0.2875387,10069 -150345,Cc1ccccc1CN1CCCNC1=O,0,0.17097102,18146 -150355,Cc1ccccc1NC(=O)Cn1cccc1,0,0.0984631,22691 -150359,CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccccc1,0,0.19852908,16085 -150367,COc1cccc(-c2cc(C(=O)NCCc3ccccc3)no2)c1,0,0.4218665,4794 -150372,CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)cc1,0,0.24701023,12548 -150424,CCOc1ccc(CCNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1OCC,0,0.14488348,20028 -150425,Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1,0,0.60542417,1568 -150444,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.15923955,19007 -150510,CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OCC)cc3)CC2)cc1,0,0.15579915,19245 -150528,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nncs1,0,0.0918046,22951 -150540,COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1,0,0.52100885,2718 -150546,COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1,0,0.30725858,9015 -150563,Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.37018764,6392 -150570,COC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.13996476,20340 -150589,O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)Nc1ccccc1F,0,0.12830564,21117 -150676,CCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1,0,0.28750286,10071 -150693,Cc1ccc(CNC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.26070666,11664 -150749,CSc1nc(C2CC2)cc(-c2cccs2)c1C#N,0,0.4700207,3658 -150760,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Cl,0,0.18509777,17067 -150763,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2cccnc2)CC1,0,0.2079745,15367 -150771,COc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.16593467,18531 -150774,CC(C)OCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15780665,19110 -150781,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1,0,0.18945973,16746 -150782,COc1ccc(-c2csc(=Nc3ccccc3)n2CCO)cc1,0,0.55765504,2144 -150833,CN(C)C(CNS(=O)(=O)c1ccc(Br)cc1)c1cccnc1,0,0.32041863,8350 -150843,Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1,0,0.3887162,5736 -150858,CCOC(=O)Nc1ccccc1N1C(=O)c2ccccc2C1=O,0,0.20124203,15862 -150911,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3cccnc3)CC2)c(C)o1,0,0.26711467,11262 -150912,COC(=O)c1cc2occc2n1CC(=O)N(C)C1CCCCC1,0,0.11984622,21600 -150931,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1cc(OC)ccc1OC,0,0.37058443,6379 -150941,NC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.22807819,13879 -150973,CC(=O)NC(C)c1nc2ccccc2n1Cc1ccccc1F,0,0.3219387,8291 -150993,COc1cc(C(=O)NCCC(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.12853752,21101 -151004,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1,0,0.36401567,6603 -151008,CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1,0,0.38078302,6016 -151020,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1,0,0.36757016,6478 -151025,COc1ccccc1-n1cnc2cc(C(=O)NCC3CCCO3)ccc21,0,0.26744518,11249 -151043,CC(C)CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.06511685,23620 -151090,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1,0,0.44810045,4143 -151145,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2)CC1,0,0.2372063,13236 -151147,CCOc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,0,0.23800038,13174 -151156,Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3C)SC(C)C4)sc2c1,0,0.3478915,7198 -151181,O=C(O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.17312925,17967 -151225,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.1968569,16201 -151329,O=C(O)c1ccc(CSCc2ccccc2F)o1,0,0.08990987,23014 -151385,COc1ccc(C(=O)O)cc1F,0,0.08424759,23183 -151388,N#Cc1c(-c2ccc(Cl)cc2Cl)nc2n(c1=O)CCS2,0,0.59279126,1682 -151391,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)CC(C)C,0,0.29962856,9414 -151427,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(c2ccccc2)CC1,0,0.53370667,2510 -151430,CSc1nncc(-c2ccc(F)c(F)c2)n1,0,0.18315291,17220 -151456,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1,0,0.3148446,8630 -151478,COc1ccc(C2=NOC(C(=O)NC3CCCCC3)C2)cc1OC,0,0.32819423,8012 -151540,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2cccc(O)c2)on1,0,0.57904685,1838 -151550,CC(C)(C)c1csc(N(CCC#N)CCC#N)n1,0,0.20222436,15807 -151567,Cn1ncnc2c(=O)n(C)c(=O)nc1-2,0,0.2899691,9937 -151587,CCOc1ccccc1-n1cnc2cc(C(=O)NCc3ccco3)ccc21,0,0.4971984,3130 -151589,O=C(CSCc1ccc(F)cc1)NC1CCCC1,0,0.10762693,22297 -151615,CC(NC(=O)c1cnc2n(c1=O)CCS2)c1ccccc1,0,0.17052655,18177 -151644,O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1,0,0.37863848,6090 -151652,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.24557206,12647 -151671,COCCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.27645412,10699 -151690,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.3696571,6407 -151705,CCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)c1cccc(C)c1,0,0.15363,19433 -151736,CCOc1cc2[nH]c(=O)n(CCCC(=O)O)c(=O)c2cc1OCC,0,0.2007472,15899 -151737,Cc1ccsc1C1C(C(=O)O)c2ccccc2C(=O)N1C,0,0.44417176,4235 -151757,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.12667249,21224 -151819,CCOC(=O)c1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1,0,0.45699254,3947 -151828,COc1ccc(-c2cc(CCCC(=O)NCCc3cc(OC)ccc3OC)no2)cc1,0,0.193703,16424 -151879,O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12,0,0.38192326,5972 -151893,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(Cl)c1,0,0.42545468,4677 -151898,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.14712343,19898 -151933,NC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1,0,0.2716908,10991 -151957,Cc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1,0,0.088030554,23072 -151960,Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C,0,0.38283974,5942 -152010,COCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.064278595,23629 -152038,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.0986088,22687 -152048,CN(C)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.23652726,13293 -152049,COc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.18740179,16892 -152051,CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,0,0.32627383,8106 -152072,COc1ccc(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)cc1,0,0.26615587,11318 -152092,Cc1c(C)c2c(C)[nH]nc2oc1=O,0,0.48434424,3378 -152114,CCc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.65568495,1079 -152118,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)ccc21,0,0.20247115,15790 -152136,Cc1ccc2nc(-c3cccnc3)oc2c1,0,0.34909496,7154 -152140,CCOc1ccc(N2CC(C(=O)NCc3cccc(C)c3)CC2=O)cc1,0,0.20915973,15275 -152145,Cc1cccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2N)c1,0,0.30530632,9109 -152159,CCCCC(=O)c1c(O)c2ccccc2oc1=O,0,0.26809675,11212 -152187,O=C1C2CCCN2C(c2ccccc2F)N1c1ccc(F)cc1,0,0.22767058,13905 -152206,COc1cccc(-c2cc(C(=O)N3C(C)CCCC3C)no2)c1,0,0.40497497,5238 -152207,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.3079945,8975 -152216,COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl,0,0.28614175,10155 -152235,C=CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21,0,0.1946631,16355 -152254,O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1,0,0.23296134,13541 -152275,Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1,0,0.15292901,19487 -152310,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1ccc(OC)c(O)c1)N(C)C2=O,0,0.11272177,22015 -152402,COc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)C3)cc1,0,0.21875685,14552 -152428,CC1(C)CN=C(Nc2ccccc2C(F)(F)F)S1,0,0.25725025,11880 -152442,Cc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1,0,0.54803556,2288 -152496,Cc1ccccc1NC(=O)CC1SC(=NC2CCCCC2)NC1=O,0,0.17192149,18072 -152522,Cc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12,0,0.23965368,13041 -152525,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccc(F)cc1,0,0.07801114,23368 -152545,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccs1,0,0.30355322,9197 -152568,COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc1OC,0,0.39857394,5441 -152570,CCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1cccc(C)c1,0,0.124210946,21363 -152576,CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)CC1,0,0.1652987,18582 -152602,CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.12425488,21360 -152610,CNCCC=C1c2ccccc2CCc2ccccc21,0,0.67014617,964 -152614,CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0,0.47286445,3588 -152618,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0,0.3689585,6430 -152636,CCOc1ccc(NC(=O)N2CCN(CC)CC2)cc1,0,0.18924685,16757 -152666,CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccccc3)c2C1,0,0.24426799,12731 -152677,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)o2)c1,0,0.31246683,8764 -152694,CS(=O)(=O)Nc1ccc(N2CCCCC2)c(Cl)c1,0,0.21806864,14591 -152705,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.16204107,18807 -152752,CCCOc1c(Br)cc(C(=O)NCC)cc1OC,0,0.26076835,11661 -152755,O=C(NCCO)c1nc(NCCO)c2ccccc2n1,0,0.3051613,9120 -152790,c1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.4438836,4243 -152801,C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)nnc1SCC(N)=O,0,0.135718,20613 -152811,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1,0,0.43764102,4396 -152827,CCOc1ccc(NC(=O)Nc2cc(C)on2)cc1,0,0.26925054,11129 -152854,COC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1,0,0.221931,14311 -152861,Cc1ccc(CC(=O)NCC(C)C)cc1,0,0.3909003,5685 -152866,COc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.28909358,9987 -152893,O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl,0,0.16246359,18782 -152903,Cn1c(=O)c2[nH]c(Nc3ccccc3)nc2n(C)c1=O,0,0.24333113,12786 -152906,CC(=O)NCc1cccc(CNC(C)=O)n1,0,0.20887832,15292 -152909,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)(F)C(F)F)cc1,0,0.27852422,10573 -152915,COCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16601549,18528 -152933,CN(C)S(=O)(=O)c1ccccc1C#N,0,0.21501414,14811 -152992,Cc1ccccc1OCCn1c(=O)oc2ccccc21,0,0.24979673,12371 -153055,CC(Oc1ccccc1)C(=O)Nc1cccnc1,0,0.19797426,16119 -153074,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCC1CCCC1,0,0.22202063,14303 -153087,O=C(c1nc2ncccn2n1)N1CCN(c2ccccc2)CC1,0,0.3531098,7004 -153092,COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.30037823,9365 -153103,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,0,0.21693973,14667 -153146,COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccco1,0,0.28021464,10480 -153161,O=C(O)c1cc(Cl)c2ccccc2c1O,0,0.20635292,15489 -153193,CC(=O)c1cccc(NC(=O)Nc2cccnc2)c1,0,0.16079056,18896 -153203,CCOC(=O)c1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1,0,0.12233433,21474 -153248,COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC,0,0.31783745,8482 -153273,CSc1ccccc1NC(=O)c1ccoc1C,0,0.34296167,7399 -153279,N#Cc1cnn(Cc2ccc(Cl)cc2)c1N,0,0.78901315,295 -153299,CCN1CCN(S(=O)(=O)c2cc(C)c(OC)cc2C)CC1,0,0.1555844,19260 -153363,CCOC(=O)c1ccc(NS(=O)(=O)CC)cc1,0,0.1305657,20969 -153393,CCN1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1,0,0.1256482,21290 -153421,OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1,0,0.16954495,18241 -153422,O=C(NCC(O)c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12905458,21076 -153448,COc1ccc(OCc2nc(N)nc(Nc3cccc(C)c3C)n2)cc1,0,0.42036083,4833 -153468,CC(C)C(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.23891822,13093 -153482,COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccco1,0,0.16768451,18386 -153487,Cc1cccc(C(C)C)c1NC(=O)c1cccnc1,0,0.3558683,6891 -153498,O=C(O)CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1,0,0.14314127,20126 -153504,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)cc1,1,0.24708235,12542 -153515,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1,0,0.087092414,23105 -153516,COc1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.2631374,11524 -153524,Fc1ccccc1OCCCN1CCOCC1,0,0.2014472,15849 -153531,CCSCCNC(=O)c1cc(-n2cnnc2)ccc1Cl,0,0.19180642,16582 -153580,CCOc1ccc2c(C)c(C(=O)O)oc2c1OCC,0,0.24570228,12638 -153582,Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)no1,0,0.16066022,18905 -153637,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1,0,0.34520805,7314 -153641,CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23,0,0.59602714,1650 -153651,O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13503842,20659 -153684,CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S,0,0.28920248,9981 -153718,COc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.16485815,18616 -153719,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.3007177,9351 -153728,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,0,0.1721231,18056 -153731,CCn1cc(Br)c(C(=O)Nc2ccc(OC)cc2)n1,0,0.31151944,8802 -153758,CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1,0,0.23869728,13112 -153775,CCS(=O)(=O)CCSc1nc2ccccc2o1,0,0.47149208,3623 -153787,Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12,0,0.4722974,3597 -153802,COc1cccc(OC)c1OCCOCCn1cnc2ccccc2c1=O,0,0.39398134,5591 -153815,COc1ccc(C(C)(C)C)cc1NC(=O)c1c(C)noc1C,0,0.35237938,7033 -153825,CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.25663012,11930 -153828,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(F)cc3F)nc2n1,0,0.2965909,9592 -153834,CCN(CCO)C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.22056466,14411 -153839,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1,0,0.26079604,11659 -153844,COC(=O)c1ccccc1NC(=O)N1c2ccccc2CC1C,0,0.31063813,8848 -153856,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.13356069,20763 -153860,O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccco1,0,0.18303959,17229 -153888,CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1,0,0.15745524,19136 -153889,CN(c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O,0,0.474318,3558 -153915,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.19013625,16701 -153935,CCn1cc(C(=O)OCc2ccc(F)cc2)c(=O)c2ccc(C)nc21,0,0.31954986,8408 -153936,O=C(CCC1COc2ccccc2O1)Nc1ccccn1,0,0.18460776,17103 -153942,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3C)CC2)ccc1F,0,0.26368192,11482 -153946,C=C(C)Cn1c(SCC#N)nc2ccccc2c1=O,0,0.26037008,11688 -153963,Cc1ccc(N(C)C(=O)Oc2cccc3cccnc23)cc1,0,0.82098323,192 -153965,Cc1ccc2nc(-c3cccc(NC(=O)c4ccco4)c3)[nH]c2c1,0,0.673095,931 -153976,CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.34987947,7127 -153992,CC(=O)c1cccc(NC(=O)N2CCc3ccccc3C2)c1,0,0.25088245,12287 -154001,CCN(CC)C(=O)c1cccc(-c2ccc(OC)cc2)c1,0,0.37902695,6080 -154014,COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1,0,0.081109405,23277 -154020,CC(C)(C)NC(=O)CSc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.1329646,20809 -154080,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.31670406,8542 -154086,CCSc1nc(C)c(CC)c(C)c1C(N)=O,0,0.34209117,7434 -154093,O=C(Nc1nncs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.1553202,19294 -154094,COc1ccccc1OCc1ccc(C(=O)n2nc(C)c(Cl)c2C)o1,0,0.4347448,4461 -154097,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.24597,12621 -154129,O=C(NCCSCc1ccco1)Nc1ccc(Cl)cc1,0,0.213556,14924 -154137,Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(C)c1,0,0.20666257,15468 -154145,CCSc1ccccc1C(=O)Nc1nncs1,0,0.25781855,11844 -154146,CCOC(=O)Cc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.2658958,11333 -154157,O=C(NCc1ccccn1)c1ccc(Br)s1,0,0.1801989,17430 -154179,CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2,0,0.10424297,22451 -154183,COc1ccccc1Nc1nc(N)nc(CN2CCCCCC2)n1,0,0.36278042,6644 -154194,COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c1,0,0.20969322,15239 -154229,CSc1cccc(NS(=O)(=O)c2cccs2)c1,0,0.21718197,14651 -154264,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.36117953,6704 -154272,Cc1ccccc1-c1nnc(SCc2ccccc2)o1,0,0.2953827,9659 -154278,COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12,0,0.7021905,729 -154325,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1Cl,0,0.21214661,15012 -154347,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1,0,0.18450738,17108 -154351,Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.22148578,14347 -154367,O=C(c1ccccc1)N1CCN(Cc2ccccc2Br)CC1,0,0.24554044,12651 -154371,Cc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.19352143,16439 -154372,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.18486586,17084 -154389,CCn1nc(C)c(NC(=O)c2cc(Br)ccc2Cl)c1C,0,0.5157572,2812 -154424,O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1,0,0.33669275,7667 -154461,CCOC(=O)c1cc(C)sc1NC(=O)C1CCC1,0,0.1524501,19515 -154466,Cc1ccc(C(=O)NCc2ccc(Cl)cc2)o1,0,0.2506277,12303 -154470,CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.100308895,22611 -154475,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.18346371,17193 -154482,CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1OC,0,0.30982748,8884 -154515,Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,0,0.19841298,16093 -154522,O=C(O)CCCNS(=O)(=O)c1ccc(Br)s1,0,0.12797077,21149 -154530,COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.21882306,14548 -154549,COCCn1c(-c2ccccc2F)n[nH]c1=S,0,0.18679532,16944 -154551,CCOC(=O)CNc1ccc2c(c1)OCO2,0,0.20209095,15820 -154564,CCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F,0,0.20780568,15391 -154571,CC(C)NC(=O)c1nc2ccccc2s1,0,0.3203633,8354 -154601,CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1F,0,0.04511645,23799 -154613,CCOC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.31596485,8576 -154615,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.19947964,16017 -154623,CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(CC)cc2)C(C)C)CC1,0,0.13673879,20551 -154653,CCC1(C)Cc2c(C#N)c(N)n(N)c(=S)c2CO1,0,0.41047895,5085 -154706,CC(=O)c1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.1851563,17064 -154717,CCC(=O)c1ccc(OCC(O)CN(C)C2CCCCC2)cc1,0,0.1950555,16326 -154721,O=C(CSc1ccccn1)N1CCN(c2ccccc2)CC1,0,0.19522692,16316 -154725,CCCC12CN3CC(C)(CN(C1)C31C(=O)Nc3ccc(C)cc31)C2=O,0,0.23218675,13595 -154736,CCCCNc1cc(C)oc(=O)c1C(C)=O,0,0.2961396,9619 -154738,Cc1ccc(O)c(NC(=O)CCCC(=O)O)c1,0,0.19105653,16641 -154743,Cc1cc2c(nn1)CCc1nonc1-2,0,0.39128256,5678 -154754,O=C(CSc1nnc(Cc2ccccc2)o1)NCCc1ccccc1,0,0.13633746,20577 -154771,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1,0,0.26331288,11508 -154781,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.16144957,18848 -154803,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.21570791,14766 -154815,CCOC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3,0,0.30194092,9281 -154819,Oc1cccc(C(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.33325112,7814 -154850,COc1ccccc1CC(=O)Nc1ccc(O)cc1C(=O)O,0,0.1266595,21225 -154851,C=CCNc1oc(-c2ccc(OC)cc2)nc1C#N,0,0.33271143,7835 -154861,CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O,0,0.18670033,16948 -154869,Cc1c(O)ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c1O,0,0.13465062,20689 -154871,Cc1csc(NC(=O)CSCC(=O)Nc2ccccc2)n1,0,0.1251362,21321 -154875,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2671141,11263 -154898,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)c1,0,0.26804176,11217 -154906,COc1cc(OC)cc(OCC(O)Cn2ccnc2)c1,0,0.2121473,15011 -154945,Cc1c(Cl)cccc1NC(=O)CSCc1cc(=O)[nH][nH]1,0,0.12594667,21269 -154958,Cc1cc(C)c(S(=O)(=O)N(C)CC(N)=O)c(C)c1,0,0.14257726,20172 -154976,Cn1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.30193505,9282 -154983,CCCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nnnn21,0,0.36966208,6406 -155016,Cc1cc(C)c(OCC(=O)Nc2nnn(C)n2)c(Br)c1,0,0.16458635,18629 -155066,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1,0,0.07395606,23450 -155074,Nc1ncnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c12,0,0.12601078,21261 -155079,O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1,0,0.7673284,377 -155081,O=C(Cc1ccccc1)Nc1ccccc1CO,0,0.32156813,8307 -155118,CCOC(=O)Cc1nc2ccccc2[nH]1,1,0.2819753,10382 -155122,CC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O,0,0.24099256,12946 -155135,Cc1ccc(NCc2nc3ccccc3n2C)cc1,0,0.49742198,3125 -155143,O=C(CCCOc1ccc(Cl)cc1)N1CCOCC1,0,0.15679072,19178 -155155,C=CCn1c(Oc2cc(C)ccc2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.212466,14993 -155185,CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.24632847,12600 -155208,O=C(O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.15036358,19655 -155216,Cc1ccc2c(c1)C1OCCC1C1N2C(=O)C2C(C(=O)O)C3C=CC21O3,0,0.27388206,10849 -155219,CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1,0,0.15567733,19254 -155237,CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1,0,0.18169063,17321 -155243,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C,0,0.12873507,21091 -155246,COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1,0,0.618193,1422 -155265,CSc1nnc2c(n1)OC=Nc1ccccc1-2,0,0.4177046,4900 -155271,CCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.28299809,10326 -155274,C/C=C/c1ccc(OCCCNCC(C)O)c(OC)c1,0,0.23091236,13676 -155291,COc1cc(S(=O)(=O)Nc2ncccc2C)c(OC)cc1Cl,0,0.20185837,15834 -155298,CCCC(C)c1nnc(NC(=O)C2CCCO2)s1,1,0.112873234,22004 -155304,CC(=O)c1cccc(NC(=O)NCc2ccco2)c1,0,0.1579894,19093 -155305,CCOC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OCC)c1,0,0.27247503,10940 -155308,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C,0,0.28713223,10095 -155368,CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1,0,0.25185066,12244 -155390,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccc(N)cc1,0,0.25273815,12178 -155393,CCCCC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1,0,0.14607497,19966 -155405,CCOC(=O)COc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.2770524,10663 -155411,CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1,0,0.15947232,18992 -155416,Cc1cc(C)nc(-n2nc(C)cc2Nc2ccccc2)n1,0,0.55404097,2200 -155418,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2,0,0.5806386,1817 -155438,C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1,0,0.37584704,6177 -155461,Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.18448083,17112 -155472,Cc1nn(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(=O)c2ccccc12,0,0.28600237,10162 -155497,CC1CCCCN1C(=O)Cc1ccc(Cl)cc1,0,0.24132784,12923 -155505,O=C(O)C1CC=CCC1C(=O)NCc1ccccc1,0,0.18659163,16956 -155521,CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.4421999,4288 -155526,Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)c1,0,0.20757839,15407 -155527,Cc1cccc(C)c1OCCCCc1c(C)n[nH]c1C,0,0.4187403,4872 -155533,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1,0,0.23094584,13673 -155536,CCOCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.18910873,16766 -155546,COc1c(C)cccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.31288624,8736 -155548,COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,0,0.18550438,17036 -155555,COc1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)CC2)cc1,0,0.4638432,3785 -155558,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.16574734,18553 -155570,CCc1nnc(NC(=O)c2cnccn2)s1,0,0.31876853,8441 -155572,COC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1,0,0.16488017,18612 -155585,COc1cc(OC)c(NC(=O)c2ccco2)cc1Cl,0,0.3753049,6201 -155586,O=C(Cn1nnc2ccccc21)NCc1ccccc1,0,0.20612143,15503 -155589,COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2,0,0.30556422,9093 -155598,Cc1cc(C(C)(C)C)oc1C(=O)N1CCN(C(=O)c2oc(C(C)(C)C)cc2C)CC1,0,0.33884096,7583 -155601,CC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.24250117,12853 -155618,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)Oc1ccccc1,0,0.18981686,16725 -155622,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1,0,0.22991917,13745 -155638,COc1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1,0,0.20610842,15505 -155645,COC(=O)Cc1c(C)nc2nc(Cc3ccccc3)[nH]n2c1=O,0,0.1803248,17422 -155646,CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12,0,0.5324442,2536 -155666,COc1ccc(OC)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1,0,0.67886806,892 -155676,COc1cccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)c1,0,0.52989477,2572 -155706,COc1ccc2c3c(c(=O)oc2c1OCC(=O)C(C)(C)C)CCCC3,0,0.18937603,16751 -155709,CC12CCC(C(N)=O)(c3nc4ccccc4nc31)C2(C)C,0,0.38198954,5967 -155710,CCOc1ccc(C(=O)c2cccs2)cc1,0,0.2922668,9813 -155727,COc1ccccc1CNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.27127904,11009 -155728,CSc1ccccc1NC(=O)C1CCCO1,0,0.17391407,17903 -155747,O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1,0,0.21194331,15030 -155755,Cc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1,0,0.2798093,10506 -155756,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccco1,0,0.21073727,15137 -155784,CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1,0,0.5563907,2163 -155797,COC(=O)Nc1nc2c(s1)CCCC2,0,0.25711545,11894 -155805,Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.13886893,20417 -155811,C/C=C/c1ccc(OCCCn2cncn2)c(OC)c1,0,0.26072738,11662 -155817,CCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1,0,0.26246363,11558 -155830,CCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1,0,0.48372874,3388 -155862,Cc1cc(S(=O)(=O)NCC(=O)O)ccc1F,0,0.121898964,21494 -155892,Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(Cl)s3)nc2s1,0,0.49209064,3225 -155899,CC(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.15241757,19518 -155902,CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC,0,0.26563084,11350 -155913,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccon1,0,0.18985,16721 -155924,O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1,0,0.23627059,13305 -155972,CCOC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.2910504,9874 -155973,COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18630725,16973 -155998,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.11175142,22078 -156003,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.20440969,15641 -156007,CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.3668613,6507 -156051,CCCCn1c(SCC(=O)O)nc2ccccc21,0,0.15605038,19233 -156111,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.1859182,17000 -156113,Cn1c(NCc2ccccc2O)nc2ccccc21,0,0.30086157,9340 -156137,CCOC(=O)c1cnc(-c2ccccc2)nc1N,0,0.19665928,16218 -156157,COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC,1,0.55528414,2179 -156162,O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCN1CCOCC1,0,0.17443381,17872 -156265,CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.22352597,14198 -156278,CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1,0,0.581948,1804 -156283,COC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1,0,0.17182966,18084 -156287,Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Cl,0,0.23349178,13497 -156326,O=C(O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.20361233,15701 -156360,CCOc1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18635929,16966 -156366,COc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC,0,0.41919583,4862 -156372,CCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1,0,0.41640374,4937 -156385,CCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.22237225,14271 -156412,CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.2627675,11542 -156459,COc1ccc(Cl)cc1NC(=O)c1ccco1,0,0.28788924,10049 -156463,CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)cc2C)CC1,0,0.111979105,22062 -156480,O=c1c2ccccc2ncn1C1CCCCC1,0,0.21619125,14732 -156485,CCCc1c(C)c2ccccc2[nH]c1=O,0,0.32249713,8269 -156493,O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc2c(c1)OCO2,0,0.36904702,6426 -156524,CCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1,0,0.47710636,3516 -156529,COc1ccc(CNC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1,0,0.19703534,16188 -156533,CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12,0,0.38856405,5744 -156546,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)o1,0,0.33047163,7923 -156551,CCN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.20867802,15315 -156565,CCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.30084643,9341 -156569,Cc1ccccc1NC(=O)c1ccccc1,0,0.265314,11367 -156595,Cc1csc(NC(=O)c2cccs2)n1,0,0.26420128,11447 -156599,O=C1CC(c2nc3ccccc3[nH]2)CN1c1ccccc1,0,0.30188456,9287 -156621,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1,0,0.13170122,20901 -156625,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccccc1,0,0.5070587,2960 -156634,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1,0,0.14134483,20258 -156649,c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1,0,0.38606155,5843 -156680,COc1ccc(Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.1478526,19844 -156698,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(OC)c1,0,0.66028655,1036 -156703,CCOC(=O)NC(=O)CSc1ccccn1,0,0.23370174,13481 -156705,NS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1,0,0.40040338,5378 -156718,CCCCN1C(=O)CC(Nc2ccc(CC)cc2)C1=O,0,0.15664569,19189 -156719,O=C(Nc1ccccc1N1CCCCC1)c1cccs1,0,0.2839452,10278 -156726,CC(=O)N1CCN(c2ccc(NCc3cccs3)cc2)CC1,0,0.21074484,15135 -156736,Cc1ccc(Cn2ccc(NC(=O)c3nc4ncccn4n3)n2)cc1,0,0.45521542,3991 -156788,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1OC,0,0.14481942,20030 -156800,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.6409827,1202 -156809,CCOC(=O)C1CCCN(C(=O)c2ccccc2NC(C)=O)C1,0,0.16364679,18695 -156820,COC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(C)C,0,0.090351805,23004 -156828,Cc1cc(C)cc(N2CC(C(=O)O)CC2=O)c1,0,0.18712936,16914 -156830,CCOC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)CC1,0,0.14964405,19718 -156843,CCC1CCCCN1C(=O)Nc1ccc(F)cc1,0,0.20607422,15507 -156857,CCC(=O)c1ccccc1OCCN1C(=O)NC(C)(C)C1=O,0,0.21236813,14999 -156861,COc1ccccc1CCNC(=O)c1ccc(C)o1,0,0.2790817,10544 -156874,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1,0,0.13203105,20882 -156881,CC1(C(=O)O)CCC(C(=O)Nc2ccccc2)C1(C)C,0,0.13974869,20350 -156892,COc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1OC,0,0.22573347,14037 -156961,CCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.17247526,18030 -156973,Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1,0,0.5667232,2008 -156974,COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC,0,0.37376434,6248 -156982,CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1,0,0.289583,9959 -156989,Cc1csc2nc(=O)c(-c3ccccc3)nn12,0,0.31845134,8456 -157004,COc1nc(C)ccc1-c1noc(-c2ccncc2)n1,0,0.3569813,6853 -157007,CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.2837391,10289 -157011,Clc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.15717065,19151 -157032,COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.22267,14256 -157052,CCCOc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.45971534,3881 -157054,COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1,0,0.12795067,21152 -157070,COc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl,0,0.18915704,16763 -157073,Cc1ccc(C(=O)NC(C)(COc2nonc2C)COc2nonc2C)cc1,0,0.45396984,4019 -157081,COc1ccc(Cl)c(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.2974368,9556 -157097,O=C(NCc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12544306,21300 -157098,CC(C)(CNS(=O)(=O)c1ccc(F)cc1)CNS(=O)(=O)c1ccc(F)cc1,0,0.20511849,15596 -157100,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.2354879,13362 -157144,Cn1c(-c2ccccc2)c(CCO)c2ccccc21,0,0.46374664,3788 -157147,CCOCCc1nnc(NC(=O)Cc2ccccc2)s1,0,0.2911477,9868 -157150,Cc1nc2ccccc2n1CC(=O)NCCN1CCCC1,0,0.15053667,19642 -157192,CC(C)(C)C1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.10186748,22541 -157222,CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2,0,0.6018622,1600 -157238,O=C(NC1CCCCCCC1)c1ccco1,0,0.2206195,14403 -157244,Cc1cc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.39278415,5635 -157284,CCCn1c(NCc2ccco2)nc2ccccc21,0,0.28077987,10448 -157292,CN(C)CCNc1oc(COc2ccc(Cl)cc2)nc1C#N,0,0.44466108,4220 -157302,COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.5322785,2540 -157307,COC(=O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1,0,0.21764424,14620 -157309,CC(C)c1nc(=S)c2ccccc2[nH]1,0,0.36723015,6494 -157325,C=C(C)CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,0,0.13220598,20872 -157330,COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1,0,0.21009636,15203 -157353,COCC(=O)Nc1cccc(Br)c1,0,0.17621163,17730 -157361,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1,0,0.17280288,17994 -157375,COc1ccc(NC2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.28598446,10163 -157393,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2,0,0.3830838,5937 -157473,CCOC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC,0,0.20446092,15636 -157475,COc1ccc(C(C)NC(=O)c2ccoc2C)cc1OC,0,0.3411914,7480 -157495,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCC2)cc1,0,0.19833553,16099 -157531,CCOc1ccc(C(=O)NCC(C)CN(C)C)cc1OCC,0,0.21920198,14519 -157536,Cc1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1,0,0.2635682,11487 -157541,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1,0,0.290234,9921 -157543,CC(=O)Nc1ccc(Oc2nc(C)cc(C)n2)cc1,0,0.35066718,7106 -157546,CCOc1cc(-c2nc(-c3ccc(C)nc3OC)no2)cc(OCC)c1OCC,0,0.3874001,5794 -157561,COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC,0,0.6766651,904 -157609,CCS(=O)(=O)N1CCN(C(=O)CC(C)C)CC1,0,0.1708591,18151 -157614,COc1cc2ccccc2cc1C(=O)Nc1cccnc1,0,0.40180996,5337 -157652,CCn1c(SCC(=O)OC(C)C)nnc1-c1cccc(Cl)c1,0,0.19470367,16350 -157663,O=C1CN(C(=O)c2ccccc2F)c2ccccc2N1,0,0.4375358,4404 -157684,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1,0,0.38167375,5981 -157701,CCOC(=O)Nc1nnc(-c2cccc(OC)c2)s1,0,0.18992747,16714 -157710,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.16189693,18820 -157724,N#Cc1c(-c2ccco2)nc(SCc2ccc(F)cc2)[nH]c1=O,0,0.3648869,6569 -157743,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1,0,0.20977238,15231 -157752,COc1cc(NC(=O)CS(=O)(=O)c2ccccc2)cc(OC)c1OC,0,0.44690192,4162 -157755,CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1,0,0.26737306,11251 -157777,COc1cccc(NC(=O)Nc2cc(C)ccc2F)c1,0,0.31328195,8716 -157785,COC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.07488611,23432 -157806,Cc1nc(-c2ccccc2)nc2[nH]c(C(C)C)cc(=O)c12,0,0.5204457,2725 -157814,COC(=O)CNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.10324763,22495 -157817,O=C(COc1ccccc1Cl)NCc1ccco1,0,0.25100234,12282 -157821,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccco1,0,0.17149106,18107 -157825,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.22389874,14173 -157847,COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC,0,0.29123288,9858 -157848,COc1ccc(Cl)cc1NC(=O)N1CCN(C2CCCCC2)CC1,0,0.17247944,18029 -157863,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2925498,9801 -157868,O=C(Nc1ccccc1N1CCCCC1)c1cccc(F)c1,0,0.29459855,9694 -157893,CCCn1nnc(NC(=O)c2cc(Br)ccc2OC)n1,0,0.25327396,12142 -157894,Fc1ccccc1OCCCCn1cncn1,0,0.19208743,16562 -157895,Cc1ccc2nc(SCC(=O)O)nc(C)c2c1,0,0.1900581,16706 -157912,COc1cc(Br)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.12867777,21096 -157931,COc1cccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)c1,0,0.524587,2665 -157973,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2Cl)CC1,1,0.26072723,11663 -157984,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12916598,21066 -158011,O=C(NCc1ccco1)c1ccc(COCC(F)(F)F)cc1,0,0.1681272,18355 -158021,CN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1,0,0.19223957,16551 -158035,CCS(=O)(=O)n1nc(-c2ccc(C)cc2)nc1N,0,0.11462906,21909 -158046,COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1OC,0,0.39447278,5576 -158080,COc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.297084,9570 -158082,[O-][n+]1onc2c1CCC1N(O)CCC21O,0,0.1363102,20578 -158098,Cc1cc(Cl)ccc1OCCCC(N)=O,0,0.108858354,22229 -158099,Cc1ccc(-c2cc(C(=O)NCC3CCCO3)no2)cc1,0,0.35929817,6776 -158106,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,0,0.0513706,23762 -158115,O=C(Nc1ccon1)c1ccc(Cl)s1,0,0.2866973,10119 -158136,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3cc(C)ccc3C)CC2)cc1,0,0.26895386,11144 -158144,CCCCOc1ccc(S(N)(=O)=O)cc1,0,0.2956198,9643 -158164,COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14913301,19755 -158178,Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1,0,0.2616828,11616 -158225,COc1ccc(Br)cc1-c1noc(-c2ccccc2F)n1,0,0.3350519,7734 -158240,CSCCc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c1C,0,0.14594142,19977 -158268,CC(C)(C)c1csc(NC(=O)c2cccs2)n1,0,0.22607644,14014 -158275,Cc1oc(-c2ccccc2)cc1C(N)=O,0,0.41054097,5084 -158298,CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.24966383,12383 -158304,CS(=O)(=O)N(CC(=O)O)c1cc(Cl)cc(Cl)c1,0,0.1893257,16754 -158319,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1,0,0.62543035,1344 -158350,CCOC(=O)CC(=O)CSc1nc(C)cc(-c2cccnc2)c1C#N,0,0.41569155,4956 -158360,CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C,0,0.14464504,20040 -158380,CN(c1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O,0,0.18816492,16835 -158383,CCOc1ccccc1N1CC(C(=O)Nc2ccc(C(=O)O)cc2)CC1=O,0,0.21318868,14949 -158386,Cc1ccnc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1,0,0.44103497,4312 -158406,O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,0,0.3344253,7757 -158407,O=C(Nc1ccc(N2CCCCC2)c(C(=O)O)c1)c1ccco1,0,0.096927576,22761 -158412,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2,0,0.22901277,13810 -158441,Cc1ccc(SCc2nc(-c3ccccc3)no2)cc1,0,0.21130791,15078 -158452,CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.42058715,4828 -158453,CCCCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.24292195,12817 -158465,Cc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1,0,0.48709998,3321 -158481,COc1ccccc1OCc1nc2ccccc2[nH]1,0,0.5072854,2955 -158499,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1,0,0.47936285,3476 -158528,CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1,0,0.13230605,20863 -158559,CCCCOc1ccc(C(=O)N2CCC(C)CC2)cc1,0,0.28665218,10122 -158573,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1NC(=O)c1ccco1,0,0.3327327,7834 -158595,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1,0,0.21755235,14629 -158596,CC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.334676,7750 -158614,CCC(C)Oc1cccc(OCCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.16089559,18887 -158622,Cc1ccc(C(=O)CS(C)(=O)=O)cc1,0,0.33431002,7763 -158641,COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.22656311,13974 -158649,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,0,0.25131404,12268 -158656,CN1C(=O)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O,0,0.13652858,20564 -158685,COc1ccc(N2CCN(c3nc(=S)n(-c4ccccc4)c(C)c3C(C)=O)CC2)cc1,0,0.316463,8553 -158692,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C(N)=O)cc1,0,0.23192038,13612 -158705,COc1cccc(-n2cnc3scc(-c4cccs4)c3c2=O)c1,0,0.65844387,1050 -158706,CCOC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]c2ccccc12,0,0.4847664,3369 -158803,CS(=O)(=O)N1CCN(C(=O)Cc2cccs2)CC1,0,0.16075513,18898 -158810,O=C(c1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2926585,9794 -158815,CCOc1ccc(Br)cc1-c1noc(-c2cccs2)n1,0,0.3848352,5882 -158817,CCCn1c(=NC(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.92190135,37 -158825,CCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1,0,0.29312935,9777 -158831,COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1,0,0.23332293,13514 -158836,CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1,0,0.35961732,6758 -158842,CCOC(=O)Cc1csc(NC(=O)c2ccco2)n1,0,0.19106093,16640 -158859,O=C(Cc1c(F)cccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.11646059,21795 -158876,COC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.2088125,15302 -158884,COCc1nc2ccccc2n1Cc1ccc(Br)cc1,0,0.47368163,3567 -158900,CCCc1nnc(SCCSc2nnc(CCC)n2N)n1N,0,0.114232205,21928 -158902,COc1ccccc1OCCOCCn1cnc2ccccc2c1=O,0,0.2517814,12249 -158906,CC(C)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.30871022,8948 -158924,CCOc1ccc(NC(=O)C/C(N)=N/O)cc1,0,0.25591177,11981 -158925,CCOCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.33568382,7708 -158953,Cc1ccc(S(=O)(=O)c2nc(C(C)(C)C)oc2N2CCOCC2)cc1,0,0.30177963,9292 -158963,CC(C(=O)c1ccccc1)n1cnc2ccccc2c1=O,0,0.35604995,6883 -158985,CCCOc1ccc(-c2cnc(SCC(N)=O)nc2N)cc1,0,0.15853006,19048 -158987,COc1cccc(-c2noc(CCC(=O)NC3CCCCC3)n2)c1,0,0.22767119,13903 -158997,CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.2828483,10334 -159002,O=C1C2ON(c3ccc(Cl)cc3)C(c3ccco3)C2C(=O)N1c1ccccc1,0,0.3819504,5970 -159011,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C)o1,0,0.4455993,4194 -159012,COc1ccc(Cl)c(NCCC(=O)O)c1,0,0.18778387,16858 -159017,CCOC(=O)c1c(C)nc2ncccn12,0,0.20450754,15634 -159026,Oc1ccc(C(=S)N2CCCCC2)cc1Cl,0,0.38163933,5983 -159029,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1,0,0.18255089,17258 -159031,c1ccc(OCc2nc3ccccc3s2)cc1,0,0.46422413,3775 -159061,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cn2)n1,0,0.14173399,20232 -159063,CCn1c(-c2cccc(Br)c2)n[nH]c1=S,0,0.13098386,20941 -159067,OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,0,0.30478737,9138 -159101,CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1,1,0.2808094,10445 -159106,CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.12797523,21148 -159108,O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccco1,0,0.18096423,17381 -159115,COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC,0,0.6554428,1085 -159151,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccccc1,0,0.28963044,9956 -159175,Cc1cc(Cl)c(OCCCn2cncn2)c(Br)c1,0,0.29873914,9476 -159216,CCN1C(=O)CC(N2CCC(C(=O)OC)CC2)C1=O,0,0.10881206,22235 -159218,Cc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.29354337,9754 -159221,CC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1,0,0.114965275,21891 -159226,CS(=O)(=O)N1CCN(C(=O)c2ccccc2)C1,0,0.23884584,13098 -159237,COC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1,0,0.43753406,4405 -159265,CC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.13066714,20966 -159284,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(Cc3ccccc3)s2)n(C)c1=O,0,0.13620722,20588 -159313,FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1,0,0.37376565,6247 -159342,CCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.16486493,18614 -159350,Cc1ccc(SCc2nc(-c3cccnc3)no2)cc1,0,0.24856204,12451 -159354,C=C(C)c1cccc(C(C)(C)NC(=O)N2CC(C)OC(C)C2)c1,0,0.2299717,13741 -159356,COc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1,0,0.33615285,7696 -159385,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.12122723,21531 -159386,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.20733832,15425 -159388,NC(=O)c1ccccc1OCC(=O)NS(=O)(=O)c1ccccc1,0,0.18683378,16939 -159406,Cc1ccc(C(=O)NCCN(C)C)c(C)c1,0,0.22506137,14080 -159449,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.26689237,11273 -159457,NS(=O)(=O)c1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.24569163,12639 -159464,O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.15198655,19539 -159492,COc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC,0,0.17481165,17833 -159510,O=C(COc1ccc(Cl)cc1)Nc1ncccn1,0,0.1812277,17365 -159533,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(Cl)c1,0,0.29911837,9448 -159547,Cc1ccsc1CNn1cnnc1SCc1ccccc1F,0,0.038872972,23825 -159552,CSc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.40304276,5293 -159559,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1Br,0,0.109350905,22201 -159583,COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.22060786,14407 -159604,COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1,0,0.14886409,19776 -159619,COC(=O)Nc1nc2c(C)cccc2s1,0,0.3959914,5519 -159662,CCOc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.4659871,3740 -159669,Cc1ccccc1C(NC(N)=O)c1ccccc1,0,0.30257788,9250 -159679,COc1ccccc1-c1noc(-c2ccco2)n1,0,0.38130146,5998 -159690,Cc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1,0,0.39276555,5638 -159704,CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.34044123,7508 -159733,O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCc2ccccc21,0,0.42411304,4714 -159744,CC12CN(C(=O)c3ccccc3)C3(C#N)CC1CCC23C,0,0.29895782,9458 -159766,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.25664103,11927 -159792,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)cc1,0,0.28686714,10110 -159806,CCOC(=O)c1ccccc1NC(=O)COC,0,0.11621512,21816 -159828,CN1CCN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1,0,0.29885545,9466 -159829,CCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.37778533,6117 -159831,COc1ccc(OCCN(C)Cc2ccccc2)cc1,0,0.31045136,8860 -159837,CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.16447353,18646 -159846,CCN(CC)CC(=O)c1ccc(-c2ccccc2)cc1,0,0.32672766,8086 -159864,CN(C)c1oc(COc2ccccc2F)nc1C#N,0,0.26550582,11359 -159865,COc1ccc(S(=O)(=O)Nc2cccc(C)n2)c2ccccc12,0,0.55601525,2168 -159869,CCCCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.21632314,14719 -159877,O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.2912128,9861 -159879,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.14070156,20297 -159899,CCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1,0,0.16108568,18870 -159902,COC(=O)c1c(-c2cccc(C)c2)csc1N,0,0.41568157,4957 -159911,CSc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2076857,15402 -159924,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,0,0.380616,6023 -159947,COc1ccc(-c2noc(CN(C(=O)C(C)(C)C)C(C)C)n2)cc1,0,0.123364106,21412 -159948,CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21,0,0.65747285,1058 -159949,CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1,0,0.16966708,18230 -159960,Cc1cccc(NC(=O)C(C)Oc2ccccc2C)n1,0,0.29472592,9684 -159961,CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1,0,0.12901193,21081 -159962,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.17735608,17641 -159970,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)c1,0,0.16635704,18498 -159977,Cc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2,0,0.28613243,10157 -159979,CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1,0,0.27939662,10528 -159988,CCc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.384677,5888 -160000,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO,0,0.35171434,7067 -160005,COc1ccc(C(=O)N2c3ccccc3CC2C)cc1OC,0,0.40089846,5375 -160034,O=C(N1CCN(c2ccccc2F)CC1)C12CC3CC(CC(C3)C1)C2,0,0.21701725,14659 -160049,CCc1ccc(OC)c(S(=O)(=O)NCCOc2ccccc2)c1,0,0.26453137,11413 -160071,C=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O,0,0.3065235,9041 -160085,COc1cc(Br)cc2cc(C(=O)N3CCCCC3C)c(=O)oc12,0,0.28365123,10294 -160112,O=C(NCc1ccncc1)c1cccc(F)c1,0,0.16616304,18517 -160118,CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,0,0.38626143,5837 -160121,COc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.15640137,19206 -160137,COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.2649896,11386 -160138,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCSC1=O,0,0.16956227,18237 -160172,CCOC(=O)COc1ccc(CCNC(C)=O)cc1,0,0.12067864,21556 -160175,COc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.34061506,7503 -160189,O=C(O)c1cccc(COc2ccccc2Cl)c1,0,0.18182038,17304 -160203,O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.20785405,15386 -160245,CCN1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.5253605,2649 -160253,CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1,0,0.45204255,4060 -160254,N#Cc1nc(-c2ccccc2F)oc1N1CCCC1,0,0.18938033,16750 -160261,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1OC,0,0.29061195,9902 -160290,CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.23109734,13665 -160315,COCCSc1ccccc1C(=O)NCCCn1ccnc1,0,0.16060343,18910 -160318,COc1cccc2cc(C(=O)N3CCN(c4ncccn4)CC3)c(=O)oc12,0,0.29538536,9657 -160323,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1,0,0.2101732,15194 -160354,COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,0,0.22431628,14134 -160358,COC(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.24941522,12402 -160361,CCOC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OC)=C1C,0,0.2961809,9616 -160367,CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21,0,0.49282286,3214 -160368,CC12CCC3(CO)COC(c4ccccc4O1)C2C3,0,0.28942052,9970 -160420,COC(=O)C1=C(C)NC(=O)CC1c1cccc(OC)c1OC,0,0.4036351,5275 -160435,Cc1cc(C)nc(N2C(=O)CC(Cc3ccccc3)C2=O)n1,0,0.1447984,20031 -160441,Cc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3CC2C)cc1,0,0.6825798,861 -160443,O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2,0,0.33162633,7885 -160448,COc1ccc(S(=O)(=O)NCCC(C)C)cc1OC,0,0.16540836,18577 -160456,O=C(Nc1ccccc1C(F)(F)F)C1CC(=O)N(c2ccccc2F)C1,0,0.18367556,17175 -160494,CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.19774283,16134 -160506,O=C(Nc1nccs1)c1ccc(COc2ccccc2Br)o1,0,0.31463215,8642 -160522,Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1078779,22278 -160537,O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1,0,0.25030866,12325 -160551,COc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,0,0.5358551,2472 -160583,COC(=O)c1ccc(COC(=O)c2ccccn2)cc1,0,0.15290406,19490 -160603,Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.22401033,14163 -160610,CC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C,0,0.19852296,16086 -160662,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.18754692,16881 -160679,COc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.11502802,21887 -160697,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(OC)cc1,0,0.23915881,13075 -160698,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,0,0.11935376,21625 -160706,O=C(Nc1ccccc1OC(F)F)c1ccc(Br)o1,0,0.2319276,13610 -160720,COc1cccc(C(=O)NCCC2=CCCCC2)c1OC,0,0.21965437,14481 -160732,CCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09500913,22838 -160761,CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,0,0.40809888,5146 -160789,Cc1cc(O)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.7248136,582 -160793,CCc1ccc(OCCCC(=O)O)c(Br)c1,0,0.18913107,16764 -160858,C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O,0,0.51699543,2787 -160894,CCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.17366341,17922 -160899,CC(C)Oc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1,0,0.22357865,14193 -160917,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1,0,0.13027105,20992 -160936,Nc1ccccc1-c1nc2ccccc2[nH]1,0,0.50556743,2988 -160939,CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc32)cc1,0,0.31111932,8830 -160947,COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C,0,0.725067,580 -160955,COc1cc(NC(=O)C(C)Oc2ccccc2)c(C(=O)O)cc1OC,0,0.15789154,19104 -160961,COc1ccccc1Oc1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O,0,0.26248,11557 -160963,COc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O,0,0.24610202,12613 -160982,Cn1cc(C(=O)c2ccccc2)cc1-c1nc2ccccc2n1C,0,0.6773085,900 -160986,Cc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1,0,0.37787312,6114 -160991,Clc1ccc(Cc2noc(CN3CCN(c4ccccc4)CC3)n2)c(Cl)c1,0,0.23205613,13602 -160995,CNc1ccccc1-n1ccc(-c2ccccc2)n1,0,0.43162838,4535 -161023,COc1ccc(OC)c(NC(=O)CCN2CCCCC2)c1,0,0.17186739,18078 -161037,O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1,0,0.1379375,20473 -161046,COc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1OC,0,0.32112896,8320 -161049,CCOC(=O)CSc1nnc(-c2ccncc2)o1,0,0.14703701,19902 -161056,COC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C,0,0.19242436,16533 -161061,COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.36035347,6729 -161071,O=C1c2ccccc2C(=O)N1OCc1ccccc1,0,0.21550898,14777 -161092,CCOc1cc(-c2nc(-c3ccccc3OC)no2)cc(OCC)c1OCC,0,0.3323955,7847 -161099,O=C(Nc1ccon1)c1ccccc1Cl,0,0.2386918,13114 -161112,COC(=O)c1cc(NC(=O)C2CC2)cc(C(=O)OC)c1,0,0.17761086,17619 -161113,CCCc1ncc(C(=O)c2ccc(OC)cc2)n1C,0,0.16460903,18627 -161144,COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1,0,0.44070953,4322 -161162,COC(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.16002895,18952 -161189,Brc1ccc(-c2nc(-c3ccncc3)no2)o1,0,0.20663716,15473 -161196,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F,0,0.19227001,16547 -161216,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1C,0,0.144369,20059 -161228,N/C(=N\O)c1ccc(NC(=O)c2cccs2)cc1,0,0.31098962,8836 -161242,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,0,0.36358026,6617 -161267,CCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.11783029,21703 -161278,COc1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.61957455,1406 -161279,COc1cc(S(=O)(=O)Nc2cccnc2)ccc1F,0,0.18265477,17251 -161282,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.24051999,12980 -161284,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)O)c1,0,0.2241285,14152 -161303,CCOCC(=O)Nc1cccc(C(=O)OCC)c1,0,0.09407335,22883 -161319,COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.16903836,18283 -161324,COc1ccc(OC(C)C(=O)N2CCOCC2)cc1,0,0.20137167,15853 -161353,CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,0,0.19480182,16343 -161364,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.21749315,14633 -161373,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1C(F)(F)F,0,0.19848827,16087 -161378,COc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,0,0.20601784,15512 -161388,COC(=O)c1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.21914423,14523 -161424,O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2ccccc2)CC1,1,0.34495044,7324 -161428,CCc1ccccc1NS(=O)(=O)c1ccc(SC)cc1,0,0.3886477,5739 -161453,CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1,0,0.16802011,18363 -161454,COC(=O)c1cc(Cl)c(N)cc1OC,0,0.33537912,7718 -161456,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.24012375,13008 -161485,CCOc1ccccc1C(=O)Nc1ccccc1C(N)=O,0,0.32579827,8130 -161507,CCN1CCN(c2ncnc3ccc(Br)cc23)CC1,0,0.42739055,4630 -161518,Cc1ccc(SC(C)C(=O)NCC(C)C)cc1,0,0.17840317,17557 -161524,CC(Oc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.19838923,16095 -161535,CS(=O)(=O)N(CC(N)=O)c1ccc(F)c(Cl)c1,0,0.15064608,19635 -161543,CSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.21142314,15065 -161547,Cc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1,0,0.29278645,9787 -161555,CCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.20775454,15397 -161566,O=C(CCCOc1ccccc1)N1CCc2ccccc2C1,0,0.32240915,8275 -161590,COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nc1N,0,0.7327314,547 -161591,CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1,0,0.34555414,7298 -161594,COC(=O)c1c(C(=O)OC)c(C)n(Cc2ccco2)c1C,0,0.23407635,13461 -161598,COC(=O)c1ccc(C(=O)OC)c(NC2=NS(=O)(=O)c3ccccc32)c1,0,0.42815438,4610 -161606,Cc1cc(C)cc(C(=O)n2cnnc2N)c1,0,0.1757593,17758 -161656,Cc1nn(C)c(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.3528062,7022 -161687,COc1ccc(Br)cc1-c1noc(-c2ccccc2)n1,0,0.34592238,7283 -161697,Fc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1,0,0.25964898,11741 -161704,CCOc1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1,0,0.17087895,18150 -161711,COC(=O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2,0,0.09827335,22700 -161719,Cc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,0,0.20147128,15848 -161736,Cn1c(NCc2cccs2)nc2ccccc21,0,0.26848203,11185 -161789,CCCn1c(NCc2cccc(OC)c2O)nc2ccccc21,0,0.4709133,3633 -161797,COc1ccccc1NC(=O)CN1CCCCC1,0,0.15090078,19613 -161799,CC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1,0,0.14819978,19826 -161802,CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.18714581,16913 -161805,CCOC(=O)c1cnc2nc(Cc3ccccc3)[nH]n2c1=O,0,0.2604236,11683 -161839,COc1cccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c1,0,0.20366833,15695 -161840,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.2966687,9587 -161863,c1ccc(NCc2nc(-c3ccccc3)no2)cc1,0,0.2913054,9852 -161877,CCSc1nnc(NC(=O)C2CCCCC2)s1,0,0.18526532,17052 -161884,CCN1C(=O)CC(n2c(C)nc3ccccc32)C1=O,0,0.23054911,13699 -161889,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O,0,0.3126959,8748 -161902,CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21,0,0.1964022,16237 -161906,COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1,0,0.12960202,21033 -161921,Cc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1C,0,0.5597423,2101 -161924,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1,0,0.3388073,7584 -161940,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1,0,0.4057912,5209 -161953,COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.34395513,7360 -161970,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Br,0,0.23614763,13312 -161992,Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.5569845,2151 -162028,Cc1nc(C)n(CC(O)COc2ccc3cc(Br)ccc3c2)n1,0,0.33615887,7694 -162040,Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,0,0.67965597,883 -162045,O=C(CSc1ncn[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.16745666,18411 -162056,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.19993187,15987 -162066,CC(NC(N)=O)C12CC3CC(CC(C3)C1)C2,0,0.28577715,10170 -162076,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.21720104,14650 -162086,O=C(Nc1cccc(O)c1)c1ccc(Br)cc1,0,0.3305694,7919 -162088,COc1ccc(-n2nnnc2SCC(N)=O)cc1,0,0.121058665,21537 -162089,CCC12CC3CC(C1)CC(C(=O)Nc1nn[nH]n1)(C3)C2,0,0.19928117,16034 -162099,COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1,0,0.1917626,16587 -162108,CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1,0,0.19359834,16433 -162118,CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O,0,0.291218,9860 -162124,CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1C2c1ccc2c(c1)OCO2,0,0.2782395,10600 -162132,Cn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13894975,20414 -162142,COCCSc1ccccc1C(=O)Nc1cc(C)on1,0,0.18616009,16983 -162153,Cc1ccc(CNC(=O)CSc2ncccn2)cc1,0,0.19141686,16609 -162155,CCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.13937832,20374 -162163,COc1ccc(NC(=O)COc2ccccc2)c(OC)c1,0,0.18986358,16718 -162165,CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.5058816,2981 -162178,O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2,1,0.7872599,303 -162188,COc1ccccc1/C=C/CN1CC(C)OC(C)C1,0,0.39859462,5439 -162197,COc1ccc(Cl)cc1NC(=O)NC(C)c1ccncc1,0,0.27581415,10732 -162209,Nc1nnc(SCc2ccc(F)cc2)s1,0,0.13598998,20597 -162229,CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1,0,0.23533055,13381 -162234,COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F,0,0.34755552,7209 -162269,Cc1cccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)c1,0,0.21678145,14681 -162271,CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.57203776,1923 -162299,CC(=O)/C(C(=N)N1CCN(c2cccc(Cl)c2)CC1)=C(\C)O,0,0.23177388,13623 -162311,CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.34661594,7249 -162319,CC(Sc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1)C(=O)O,0,0.38211873,5963 -162320,CCOC(=O)CSc1nnc(-c2ccccc2OC)o1,0,0.23541269,13369 -162340,Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.36870053,6437 -162356,CCCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12,0,0.36624712,6536 -162358,COc1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1,0,0.45894486,3897 -162365,COc1ccccc1C(=O)Nc1ccccn1,0,0.31988376,8382 -162378,CCOC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1,0,0.18652478,16958 -162379,O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.23156165,13636 -162388,C=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12,0,0.307432,9005 -162403,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.27626652,10711 -162411,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1,0,0.23945099,13057 -162412,CC(CCc1ccccc1)NC(=O)c1cccnc1,0,0.23847744,13132 -162434,O=C(NCCc1ccncc1)Nc1ccccc1Cl,0,0.22157153,14340 -162468,Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.43254206,4517 -162470,O=C(O)CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.097239435,22747 -162473,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3,0,0.5986051,1632 -162475,COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.24108604,12942 -162480,CCOC(=O)CSc1nc(C)c(C(=O)OCC)s1,0,0.1598801,18967 -162491,O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(F)cc1,0,0.35781658,6825 -162501,COc1ccc(Cc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1,0,0.25991362,11723 -162510,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10998609,22171 -162516,CCOc1cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(OCC)c1OCC,0,0.33696896,7659 -162535,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.27801275,10608 -162539,CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.1406775,20301 -162541,Cc1ccc(C(=O)N2CCOCC2)cc1Cl,0,0.14550617,20000 -162557,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccccn1,0,0.07598765,23412 -162564,COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1Cl,0,0.42723435,4637 -162570,COc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.21101028,15107 -162576,CCC(Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1,0,0.25665492,11925 -162630,Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.41284698,5033 -162633,CCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.19698098,16193 -162641,CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18329433,17206 -162645,CC(C)OC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1,0,0.17645855,17715 -162672,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.6540242,1093 -162686,CCCNc1nc(-c2cc(C(=O)Nc3ccccc3)on2)cc(C(C)C)n1,0,0.56369984,2051 -162689,O=C1CC2(CCCCCC2)Oc2ccc(Cl)cc21,0,0.21447231,14855 -162693,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.35423592,6966 -162695,O=C1CC2(CCCCC2)Oc2ccc(Cl)cc21,0,0.21447231,14856 -162702,CCC(C)[C@H]1CN=C(N)N1CCc1cccc(F)c1,0,0.090226084,23007 -162719,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.22889195,13822 -162742,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.32336703,8233 -162753,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.17503537,17813 -162767,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C,0,0.13072638,20963 -162769,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C,0,0.17017566,18197 -162779,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.12187792,21497 -162786,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccccc1,0,0.26803333,11218 -162851,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1,0,0.22332151,14206 -162863,FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1,0,0.28788805,10050 -162895,Cc1ccc(O)c(N=Nc2ccccc2)n1,0,0.49907628,3097 -162906,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0,0.63184434,1276 -162918,Cc1ccc(=O)n(-c2ccccc2)c1,0,0.27520195,10771 -162952,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc2ccccc12,0,0.17366624,17921 -162980,COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.41211423,5049 -162998,COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O,0,0.2627093,11545 -163000,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.23609802,13317 -163037,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)O,0,0.13630934,20579 -163038,CC1=C(C(=O)OCC(Br)(Br)Br)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCC(=O)O,0,0.12779638,21159 -163079,Cc1ccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)cc1,0,0.22313318,14221 -163089,CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.20198208,15825 -163126,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.16456985,18635 -163127,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.17420067,17885 -163154,CN1C(C(=O)NCc2ccco2)CC2Cn3c(nc4ccccc43)C21,0,0.11964255,21612 -163157,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.10659309,22344 -163158,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.2775618,10638 -163176,CCCc1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.49892598,3100 -163187,CC(C)C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.1443398,20061 -163192,O=[N+]([O-])c1ccccc1CS(=O)(=O)c1ccccc1,0,0.45414034,4013 -163202,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.12777032,21161 -163206,CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.11348958,21965 -163207,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.10457687,22432 -163212,CC(C)c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.62638116,1333 -163216,CCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NC(C)C,0,0.13641074,20571 -163219,CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NC(C)C,0,0.14461334,20042 -163226,CCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.09446045,22866 -163248,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1793164,17500 -163257,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.121544436,21516 -163271,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.29542553,9653 -163274,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.13258065,20844 -163298,CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,0,0.4922824,3222 -163308,COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c1O,0,0.5098858,2920 -163310,O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,0,0.44333053,4253 -163318,COCOc1ccc(-c2cc(=O)c3c(OCOC)cc(OCOC)cc3o2)cc1,0,0.58494437,1772 -163322,O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,0,0.5672218,1993 -163329,CC(=O)Oc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OC(C)=O)c1,0,0.67428833,924 -163331,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,0,0.6487206,1138 -163361,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.32599413,8117 -163371,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,0,0.55172676,2234 -163373,c1ccc(C[C@H]2CNCCN2CCc2cccc3ccccc23)cc1,0,0.46293387,3805 -163390,COc1cc(CCCN2CCNC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.37628487,6163 -163409,Oc1ccc(C[C@H]2CNCCN2CCc2cccc(F)c2)cc1,0,0.15819189,19077 -163411,CN(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCN(C)C,0,0.12415876,21368 -163414,COC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.22003908,14457 -163430,O=C(NCc1cccc(Br)c1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.22376864,14184 -163435,O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCc1ccccc1,0,0.1927389,16507 -163437,C=C1CCN(c2ccc(C(=O)NCCC)cc2[N+](=O)[O-])CC1,0,0.2807301,10454 -163454,Clc1ccc(-n2nnc(-c3ncc[nH]3)n2)cc1Cl,0,0.4545193,4009 -163455,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccc(F)cc4)n3)cc2c1,0,0.52291393,2693 -163458,Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.29910567,9450 -163462,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCO2)O1,0,0.1549667,19324 -163464,COc1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,0,0.3258071,8129 -163474,COc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1,0,0.4047766,5244 -163489,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2Br)=NO1,0,0.27281892,10921 -163510,O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O,0,0.6346148,1249 -163519,CCC(C)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.26282677,11541 -163539,CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1,0,0.15091018,19612 -163576,CCCCC(=O)O,0,0.2777539,10623 -163579,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,0,0.62312675,1360 -163584,O=C(O)c1cccc(O)c1O,0,0.2134012,14934 -163589,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,0,0.34786302,7201 -163599,c1ccc2[nH]cnc2c1,0,0.30560324,9092 -163602,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0,0.24219836,12872 -163612,COC(=O)CNC(=O)c1ccccc1,0,0.16678499,18466 -163661,COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1cccnc1)c1ccccc1,0,0.14131255,20261 -163666,COC(=O)/C(=C\c1c(OC)cc(OC)cc1OC)C(=O)c1ccc2c(c1)OCO2,0,0.690223,808 -163681,COc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.30066407,9356 -163700,NNC(=O)c1ccccc1CO,0,0.40706122,5171 -163702,O=Cc1cccn1-c1ccccc1,0,0.49615127,3150 -163706,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0,0.19707002,16183 -163718,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1C,0,0.38477975,5885 -163724,COc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.17117615,18134 -163726,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1c3c(ccc(C)c32)C(C)=CC1(C)C,0,0.6148426,1462 -163741,COc1ccc(C2C=C(C)Nc3ncnn32)cc1,0,0.5068359,2963 -163769,COC(=O)CNC(=O)C1Nc2ccccc2C2C=CCC12,0,0.18568252,17017 -163814,CCOC(=O)c1ccccc1NC(=O)c1c(N)n(C)c(=O)[nH]c1=O,0,0.26086625,11653 -163815,CCOC(=O)CSc1nnc(C)c(C)n1,0,0.18906279,16771 -163831,Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1,0,0.69663066,766 -163834,O=C(NCCc1ccccc1)c1ccccc1C(=O)NCCc1ccccc1,0,0.27024055,11070 -163843,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.46705955,3724 -163849,CCCCN1C(=O)c2cccc3cc(O)cc(c23)C1=O,0,0.54989445,2261 -163850,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.12611605,21253 -163853,CC(C)C(C)N(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc2ccccc2n1,0,0.23558964,13356 -163860,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1,0,0.4329001,4507 -163864,Cc1ccc(Nc2cc(C)nc3ccccc23)c(C)c1,0,0.73564756,533 -163880,Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)o1,0,0.39061657,5693 -163898,N#Cc1c(NCc2ccccc2)ccnc1Cl,0,0.43891245,4365 -163909,Cc1ccc(-n2nnnc2-c2cccs2)cc1[N+](=O)[O-],0,0.42606172,4666 -163922,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,0,0.30372727,9186 -163928,COc1ccccc1C(NC(C)=O)c1c(O)ccc2ccc(O)cc12,0,0.7538358,439 -163937,O=P(c1ccccc1)(c1ccccc1)C(O)c1ccccc1,0,0.3170579,8522 -163956,O=C(CNC1CCCCC1)Nc1cccc([N+](=O)[O-])c1,0,0.2396779,13039 -163997,C/C(=N\NC(=O)CN1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.26127288,11639 -164019,COc1ccc(Cc2nc3ccccc3c(=O)n2N)cc1OC,0,0.37447008,6226 -164029,CCCOc1ccc(N2C(=O)CC(NCC(=O)OCC)C2=O)cc1,0,0.15940204,18997 -164053,Oc1ccc(-c2cnc3ccccc3n2)cc1,0,0.34473708,7332 -164073,O=C1CCC([N+](=O)[O-])C(c2ccc(C(F)(F)F)cc2)N1,0,0.20628756,15492 -164076,Cc1ccc(N2C(=O)CCC2=O)c(C)c1,0,0.3027022,9246 -164077,O=C(CN1CCOCC1)Nc1cccc([N+](=O)[O-])c1,0,0.16440341,18654 -164086,COC(=O)CC1(C(=O)OC)Oc2ccccc2C(=O)N1c1ccc(F)cc1F,0,0.30896863,8933 -164092,COC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,0,0.129215,21059 -164099,CCCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21,0,0.32509238,8155 -164104,COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)N(C)c3ccc(C)cc32)ccc1O,0,0.6670367,978 -164112,Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1,0,0.09860931,22686 -164121,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cc(F)c(F)cc1Cl,0,0.41345373,5018 -164132,O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1,0,0.3053242,9107 -164134,O=[N+]([O-])c1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.22245762,14264 -164153,CCOC(=O)COc1c(Cl)cc(/C=C2\N=C(C)OC2=O)cc1OC,0,0.6515437,1111 -164155,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,0,0.48198536,3424 -164162,COc1ccc2nc(NCc3ccc(OC)c(OC)c3OC)sc2c1,0,0.7053129,710 -164164,COc1cccc(CNc2nc3ccc(NC(C)=O)cc3s2)c1,0,0.5429158,2354 -164167,Cc1csc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.3011161,9329 -164169,O=C(COc1ccc(Br)cc1)NN1C(=O)c2ccccc2C1=O,0,0.16507311,18599 -164186,O=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2092563,15268 -164188,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,0,0.35941204,6769 -164209,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.22678097,13960 -164218,COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1,0,0.16898988,18296 -164225,COc1ccc(OC)c(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.56670564,2009 -164229,O=C(c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1,0,0.20515595,15590 -164236,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,1,0.6256794,1340 -164242,C=CCNC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.82262003,189 -164247,O=C(NN1CCOCC1)c1cccc(Br)c1,0,0.24281581,12829 -164258,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.3097134,8893 -164260,O=CN1c2ccccc2CSc2ccccc21,0,0.67002743,967 -164262,CCC(C(=O)NC1CCCCCC1)c1ccccc1,0,0.28558227,10187 -164274,COc1ccc(CC(=O)NC(=S)Nc2cccc(C)c2)cc1,0,0.41544557,4964 -164275,COc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1,0,0.34727463,7220 -164285,CCCOc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1,0,0.27761596,10636 -164300,CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1,0,0.20847838,15339 -164316,N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O,0,0.2978251,9528 -164319,Cc1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cs1,0,0.3439115,7364 -164349,C=CCc1cc(C=Nc2ccc(N3CCOCC3)cc2)cc(OCC)c1O,0,0.61877185,1417 -164364,Cc1ccc(C)c(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.5198797,2739 -164371,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(F)c1,0,0.31543222,8599 -164376,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.29440525,9704 -164377,CCCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.27997747,10495 -164385,COc1cc(Br)cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.29277822,9788 -164405,COc1ccc(-c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)O)cc1,0,0.34802082,7196 -164408,CCC1CCC/C1=N\NC(=O)c1ccc(Cl)cc1,0,0.22806162,13881 -164419,Fc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1Cl,0,0.2429401,12814 -164427,CC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1,1,0.46610785,3739 -164428,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OCC)c1OCC,0,0.37551758,6196 -164436,CC(NC(=O)c1ccccc1Br)C1CC2CCC1C2,0,0.19930102,16031 -164449,COc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3OC)c3ccccc3n2)c1,0,0.7265086,569 -164461,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(C)s1,0,0.31568247,8590 -164491,CC(NC(=O)C1CCCC1)c1ccccc1,0,0.21454687,14850 -164497,O=C(Cc1ccccc1)Nc1ncccc1Cl,0,0.28113642,10429 -164498,Cc1c(Cl)cccc1NC(=O)C1CC2CCC1C2,0,0.21780264,14610 -164507,Cc1ccc(OCC(=O)Oc2ccccc2[N+](=O)[O-])cc1,0,0.35530093,6920 -164519,Cc1cccc(N2Cc3ccc(Br)cc3C2)c1,0,0.5055495,2991 -164536,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.25861892,11806 -164538,Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O,0,0.6890309,815 -164548,O=C(c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,0,0.266384,11301 -164552,COc1ccc(OC)c(NC(=O)CCCc2ccccc2)c1,0,0.2993326,9433 -164598,COc1ccc(/C=N/NC(=O)c2cccs2)c2ccccc12,0,0.7415335,500 -164625,COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc(OC)c1O,0,0.7343828,539 -164632,CCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.4146987,4981 -164634,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.2083896,15346 -164660,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1,0,0.1338107,20745 -164666,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1,0,0.21528132,14794 -164667,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.2974037,9561 -164669,Cc1csc(NC(=O)c2ccc(C)s2)n1,0,0.3444196,7349 -164679,Cc1cccc2nc3ccccc3cc12,0,0.68483037,845 -164680,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)cc1Cl,0,0.4298986,4559 -164681,O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,0,0.18206102,17290 -164696,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)c(OC)c1,0,0.38518223,5873 -164699,O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14470622,20035 -164702,COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1OC,0,0.81088847,226 -164738,COc1ccc(OC(=O)COc2cc(C)ccc2C)cc1,0,0.39140093,5675 -164743,COc1ccc2cc(-c3ccccc3)ncc2c1,0,0.6212443,1380 -164759,COc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1,0,0.2884122,10023 -164783,CC(NC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.4061001,5201 -164788,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.28332824,10308 -164800,CCNC(=S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.41646773,4934 -164806,C#CCOc1coc(COC(=O)c2ccccc2)cc1=O,0,0.28021893,10479 -164810,FC(F)(F)c1ccccc1CNCc1ccncc1,0,0.29506353,9669 -164814,Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1,0,0.33041862,7928 -164815,Cc1cccc(C(=O)NNC(=S)NC(=O)c2ccccc2)c1,0,0.47003865,3656 -164828,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cc(F)c(F)cc1Cl,0,0.25992706,11722 -164832,COc1ccc(OC)c(C(=O)c2coc3cc(Br)c(O)c(Br)c23)c1,0,0.8151529,214 -164843,COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.38629967,5836 -164846,C/C(=N\NC(=O)CCC(=O)N/N=C(\C)c1ccc(C)o1)c1ccc(C)o1,0,0.30894664,8934 -164853,Cc1ccc(Nc2cccc(C(F)(F)F)c2)nn1,0,0.2795888,10515 -164858,CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.23536372,13377 -164908,COc1cc(/C=N/NC(=O)c2cccc(C)c2)ccc1OCC(=O)Nc1ccccc1,0,0.4616351,3836 -164912,O=c1[nH]c(-c2ccccc2)ncc1Oc1ccccc1,0,0.56103516,2087 -164916,[O-][n+]1ccccc1/C=C/c1ccccc1,0,0.52148145,2714 -164922,COc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,0,0.6965575,769 -164923,CCN(CC)S(=O)(=O)c1ccc(C(=O)NN(C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.40799856,5147 -164933,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,0,0.15314765,19469 -164936,O=C(Nc1ccc(Br)cn1)c1cccc2ccccc12,1,0.6099353,1511 -164937,COc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)cc2)cc1,0,0.24422412,12733 -164939,O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1,0,0.20878015,15306 -164950,COc1cccc(OC)c1C(=O)Nc1ccccc1Sc1ccccc1,0,0.4137752,5004 -164955,Cc1cccc(C)c1NC(=O)c1cnn(-c2ccccc2)c1C,0,0.48552552,3356 -164976,O=[N+]([O-])c1ccc(Oc2ncccn2)cc1,0,0.2105963,15152 -164982,COc1ccc(C(=O)OCC(O)COC(=O)c2ccc(OC)cc2)cc1,0,0.2833279,10309 -164986,O=C(CNC(=O)c1ccccc1)Oc1cccc(Cl)c1,0,0.19440766,16371 -164989,NC(=O)c1cccc(NC(=S)Nc2ccccc2)c1,0,0.33289826,7824 -165009,Cc1ccc(C(=O)NCc2ccc(F)cc2)s1,0,0.22754785,13914 -165028,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O,0,0.26375732,11472 -165051,C=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.18811162,16840 -165052,CC(C)Oc1ccccc1/C=N/n1nnnc1N,0,0.28324437,10313 -165053,COc1ccc(C(=O)CCc2ccccc2O)c(OC)c1,0,0.41097072,5077 -165074,Nc1ccc(-c2nnnn2-c2ccc(N)cc2)cc1,0,0.6718186,947 -165082,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1,0,0.2305351,13700 -165098,Cn1cnc2c(oc3ccccc32)c1=O,0,0.36737633,6489 -165132,N#Cc1c(-c2ccccc2)oc(=O)c2ccccc12,0,0.6820627,866 -165143,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.4608664,3851 -165150,CCC(C(=O)Nc1cccnc1Cl)c1ccccc1,0,0.3448492,7329 -165154,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,0,0.44241548,4281 -165166,CCOC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1,0,0.17365617,17924 -165168,CC(=O)N(CCOc1ccccc1)CCOc1ccccc1,0,0.29789793,9520 -165177,COC(=O)C1CSC2c3ccccc3C(=O)N12,0,0.13743842,20503 -165204,CC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.18717164,16911 -165206,CC1(CCBr)C(=O)N(c2ccccc2)c2ccccc21,0,0.38125032,6003 -165256,Cc1ccc(C(=O)N/N=C/c2cccc3ccccc23)cn1,0,0.7694806,368 -165257,CC(=O)NC(C)(CC(=O)c1ccccc1)c1ccccc1,0,0.32096276,8330 -165258,CCOc1cc2c(cc1OCC)C(c1ccc(F)cc1)NCC2,0,0.45202988,4061 -165264,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.20475142,15621 -165286,Cc1ccc(OCC(=O)Oc2cccc(C)c2)cc1,0,0.321981,8287 -165291,Brc1cccc(CNCC2CCCO2)c1,0,0.19510925,16324 -165298,Cc1c(C(c2cc(O)ccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.31733325,8508 -165302,Cc1ccccc1NC(=O)NCc1cccnc1,0,0.18267079,17250 -165305,CSc1ccc(/C=C2\NC(=O)NC2=O)cc1,0,0.5226322,2700 -165311,O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1,0,0.12572911,21284 -165324,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1,0,0.6908252,805 -165336,Cc1ccc2nc(Br)c3c(c2c1)OC(CBr)C3,0,0.42247504,4772 -165343,CCC(C(=O)Nc1cc(C)cc(C)n1)c1ccccc1,0,0.36218208,6665 -165353,Cn1c(CO)nc2c3ccccc3ccc21,0,0.49712315,3133 -165371,Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.34547782,7301 -165382,O=C1CCC(c2ccccc2)c2ccccc21,0,0.4306649,4551 -165400,O=C(COc1ccc(Br)cc1Br)NN1C(=O)c2ccccc2C1=O,0,0.14502884,20021 -165404,Cc1cc(C)c(C(=O)NCC(=O)c2ccccc2)c(C)c1,0,0.23888405,13095 -165409,COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1,0,0.4030924,5289 -165430,COc1ccc(C=Nc2cccnc2N)cc1,0,0.63329875,1263 -165437,O=C(CCCOc1ccc(Cl)cc1)NC1CCCCC1,0,0.2357364,13346 -165445,CC1CN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=N1,0,0.359601,6759 -165465,Cc1cccc(Nc2ccncc2S(N)(=O)=O)c1,0,0.22602203,14019 -165481,CCC(C)(C)c1nnc(NC(=O)CCC2CCCCC2)s1,0,0.24939214,12404 -165492,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14211506,20205 -165505,O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21984218,14469 -165522,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1Br,0,0.3529775,7012 -165534,COc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1,0,0.32258555,8266 -165557,Cc1ccc(NC(=O)C2CC2c2ccccc2)c([N+](=O)[O-])c1,0,0.3813925,5996 -165560,O=C(c1ccccc1[N+](=O)[O-])N1CCCC(C(=O)N2CCCCCC2)C1,0,0.25125664,12269 -165569,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)o3)n2)o1,0,0.46704695,3725 -165584,CSCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1,0,0.2217586,14323 -165585,COc1ccc2[nH]c(C(=O)N3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)c(C)c2c1,0,0.35847706,6802 -165590,Cc1ccccc1CC1CCN(CCCNC(=O)Nc2ccccc2)CC1,0,0.21953867,14492 -165598,O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.1976205,16147 -165601,COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.19735916,16167 -165614,COc1ccc(N(C(C)=O)c2nc3ccccc3[nH]2)cc1,0,0.4726577,3590 -165619,C#CCN(CC=C)C(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.10556257,22388 -165621,O[C@@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCOCC1,0,0.21616901,14737 -165624,CCc1nc(SCc2ccccc2C)n[nH]1,0,0.2561357,11962 -165627,Cc1cc(=O)[nH]c(Nc2ccc(N(C)C)cc2)n1,0,0.37664783,6156 -165628,N#CCCn1cc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccc(Cl)cc2)n1,1,0.2168787,14674 -165636,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-],0,0.17215468,18053 -165637,Cc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1,0,0.18442048,17119 -165677,CN(CC1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(N)=O,0,0.09660893,22776 -165704,CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.21827148,14578 -165723,COC(=O)COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.22996414,13742 -165727,CCCc1cc(=O)[nH]c(SCCc2ccccc2)n1,0,0.12045769,21572 -165737,CCCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.49355647,3198 -165742,CC(=O)N1CCN(c2ncnc3ccccc23)CC1,0,0.21104564,15104 -165743,Cc1cccc(NC(=O)COC(=O)CCc2ccccc2)c1C,0,0.070565306,23521 -165755,COc1ccc(Nc2nc3ccccc3n2C)cc1,0,0.5665817,2011 -165758,O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1,0,0.45016167,4097 -165766,COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.13522902,20644 -165771,Cn1c(Nc2cccc(Cl)c2)nc2ccccc21,0,0.55249393,2221 -165784,Cc1c(NC(=O)N(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.24815886,12473 -165790,Cc1ccccc1CN1CCN(CCCc2ccccc2)C(CCO)C1,0,0.20738581,15420 -165796,O=C(NCCNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.16189103,18821 -165800,CCS(=O)(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.21070768,15139 -165813,COc1cc(C(=O)NC(C)c2cccc3ccccc23)cc(OC)c1OC,0,0.62357444,1357 -165821,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1,0,0.0790094,23334 -165839,COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1,0,0.4468268,4164 -165843,Cc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1,0,0.31824157,8465 -165844,COc1ccc(-c2cc3ccc(OC(C)C(=O)O)cc3oc2=O)cc1,0,0.61961406,1404 -165862,O=C(NCCN1CCCCC1)c1cc(Cl)ccc1Cl,0,0.2751598,10778 -165872,COc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.37948233,6060 -165876,O=C(O)COc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.5658405,2023 -165888,O=c1c2ccccc2ncn1CCCCOc1cccc(Br)c1,0,0.40193883,5329 -165895,CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1,0,0.3283169,8009 -165896,NC(=O)COc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.08666799,23123 -165897,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.11426268,21927 -165919,O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1,0,0.23839763,13139 -165930,c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1,0,0.52209926,2708 -165954,Cc1cc(Cl)c2oc(C(=O)NC3CCC(O)CC3)c(C)c2c1,0,0.556091,2167 -165957,COc1cccc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c1,0,0.17823477,17570 -165958,CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCc3ccccc3)CC2)cc1,0,0.4498924,4103 -165969,CN(CC1CCCN(CCc2ccc(F)cc2)C1)C(=O)CCC(F)(F)F,0,0.3472474,7223 -165970,CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(Cl)cc1,0,0.24272116,12834 -165976,O=C1c2ccccc2C(=O)N1CC(O)COc1ccccc1Cl,0,0.23022692,13726 -165981,O=C(NCc1ccccc1F)c1ccc2c(c1)OCCO2,0,0.15736425,19141 -165986,N#CCCOC1(C#CCN2CCCC2)CCCCC1,0,0.42204922,4786 -165988,OCCC1CN(CCCc2ccccc2)CCN1Cc1ccc(F)cc1,0,0.18868113,16799 -165993,O=C(NCc1ccccc1Br)c1ccc2c(c1)OCCO2,0,0.18888746,16782 -166006,COc1cc(N2Cc3ccccc3C2)ccc1C=O,0,0.69130504,804 -166007,Cn1c(Nc2ccc(F)cc2)nc2ccccc21,0,0.5231596,2689 -166026,COc1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.3304971,7922 -166032,O=C(C1CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.20539796,15565 -166101,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-],0,0.3775946,6125 -166103,COc1ccc(NC(=O)CCOc2ccc(C)cc2)c(OC)c1,0,0.21943764,14502 -166105,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1,0,0.2810415,10432 -166110,Cc1ccc(OCCn2ccnc2)c([N+](=O)[O-])c1,0,0.29097593,9881 -166128,CSCCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.1391621,20396 -166141,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cc(Cl)ccc2O)C1,0,0.3855866,5855 -166142,COc1ccc(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1OC,0,0.24096216,12948 -166145,CSc1cccc(CN2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.19909126,16048 -166164,C=CCN(CC=C)C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.6822742,863 -166185,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)C(C)C)C2)cc1OC,0,0.18681777,16940 -166190,COc1cccc(CC2(CO)CCCN(Cc3ccc(OC)c(C)c3OC)C2)c1,0,0.349815,7128 -166198,COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.2293362,13786 -166200,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)CC)C1,0,0.21535699,14787 -166211,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.17203104,18066 -166216,C/C(=C\c1ccccc1)CN1CCN(C(C)C)C(CCO)C1,0,0.2585135,11816 -166228,O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.1924082,16534 -166233,COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)cc1C,0,0.5481348,2287 -166241,COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1,0,0.39568213,5521 -166256,CCOc1cccc(CN2CCCC(CNC(=O)c3cccc(OC)c3OC)C2)c1,0,0.3213638,8312 -166264,CN(C)C(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.14804779,19834 -166278,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1,0,0.27734393,10648 -166284,Cc1ccc(CN2CCC(Oc3cccc(C(=O)N(C)CCN(C)C)c3)CC2)cc1C,0,0.25105682,12280 -166305,CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.20085374,15893 -166306,CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,0,0.24033944,12994 -166309,COc1cc(OC)c(C=O)c(OC(=O)N2CCOCC2)c1,0,0.3550933,6928 -166324,CCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O,0,0.4846749,3372 -166332,O=[N+]([O-])c1cccc(S(=O)(=O)NC2CC3CCC2C3)c1,0,0.1672649,18431 -166340,COCc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)ccc1OC,0,0.23304765,13533 -166352,COc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1OC,0,0.53933823,2408 -166366,O=C(OCc1ccccc1F)c1cc2ccccc2cc1O,0,0.45113432,4080 -166380,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)C1CCC1,0,0.21116635,15094 -166381,CC(C)(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.20063828,15914 -166384,CC(C)=CC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.2746634,10808 -166388,CC(C)/C=C/C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.308489,8954 -166389,OCC1(Cc2ccc(F)cc2)CCCN(CCc2ccccc2)C1,0,0.19317827,16463 -166414,CC(C)=CC(=O)N1CCCC(N2CCN(c3ccccc3C)CC2)C1,0,0.30862412,8951 -166416,CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cc1,0,0.45204568,4058 -166430,Cc1c(CN2CCN(CC(C)C)C(CCO)C2)[nH]c2ccc(Cl)cc12,0,0.35629323,6876 -166434,Cc1cc(Cl)c2oc(C(=O)N(C)CCCCN3CCOCC3)c(C)c2c1,0,0.4511446,4079 -166446,COc1cc(C(=O)NC2CC(C)(C)CC(C)(C)C2)ccc1OC1CCN(C(C)=O)CC1,0,0.17211527,18057 -166475,CSc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.22624522,14002 -166514,CCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC,0,0.28296483,10331 -166516,CCOC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.1896837,16733 -166524,Cc1ccc2oc(C(=O)N(CCO)Cc3ccccc3)c(C)c2c1,0,0.44079143,4319 -166525,COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)c(O)c1,0,0.3715111,6337 -166540,Clc1ccc(Cn2nnc3ccccc32)cc1,0,0.27173835,10987 -166547,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1917532,16588 -166550,COc1ccc(C(C)=O)cc1COc1cccc2cccnc12,0,0.7238235,591 -166557,CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.25801554,11837 -166576,COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1,0,0.14349252,20101 -166578,Cc1c(C(=O)N(C)CCn2ccnc2C)oc2c(F)cccc12,0,0.24717706,12536 -166583,COc1ccccc1CN1CCN(Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.33410376,7772 -166596,Cc1cccc(COc2ccc(/C=C3/C(=O)N(C)C(=S)N3C)cc2)c1,0,0.5867102,1758 -166598,CCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1,0,0.30347523,9203 -166599,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1,0,0.20766999,15405 -166600,COc1cccc2cc(C(=O)NCc3ccccc3Cl)c(=O)oc12,0,0.29356137,9753 -166618,COC(=O)[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C,0,0.09396813,22886 -166626,COc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)c(Cl)cc1O,0,0.39395425,5593 -166635,COc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1OC,0,0.25529933,12029 -166652,CN(Cc1ccccc1OCCO)CC1CCCN(CCc2ccc(Cl)cc2)C1,0,0.21972454,14476 -166663,COC(=O)c1ccc(OCCOc2ccccc2C)cc1,0,0.22838514,13855 -166675,COc1cccc(OC)c1C(=O)NCCOc1cc(C)cc(C)c1,0,0.41303423,5029 -166686,O=[N+]([O-])c1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.32574415,8133 -166744,CCOc1ccccc1CN1CCCC(CNC(=O)Cc2ccc(OC)cc2)C1,0,0.16312528,18734 -166748,OCCC1CN(Cc2cc3ccccc3o2)CCN1Cc1ccc(F)cc1,0,0.3754144,6199 -166751,COc1ccc(C(=O)C2CCCN(Cc3c(O)cccc3OC)C2)cc1OC,0,0.38329974,5927 -166767,COc1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1,0,0.6934196,793 -166774,CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1,0,0.24970667,12378 -166776,CN(C)C(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.39220503,5654 -166792,COc1ccc(CCC(=O)NCCNC(=O)CCc2ccc(OC)cc2)cc1,0,0.16622554,18511 -166816,O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1,0,0.30092898,9337 -166847,COc1ccccc1/C=C/CN1CCCCC1,0,0.4231643,4753 -166853,CCOC(=O)N1CCN(CCCc2ccccc2)CC1,0,0.24269742,12837 -166879,CCc1ccc(OCCn2ccnc2)cc1,0,0.27112794,11019 -166880,CC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.21909249,14529 -166881,CCN1CCC(NCCc2ccc(F)cc2)CC1,0,0.32495698,8159 -166895,COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl,0,0.17100826,18144 -166903,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1F,1,0.359013,6785 -166912,CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1cccnc1)(C2)C3,0,0.10780399,22284 -166916,C=CCNC(=O)C1CC1(c1ccc(C)cc1)c1ccc(C)cc1,0,0.3343438,7760 -166944,Brc1ccccc1OCCCCN1CCCCC1,0,0.21195707,15029 -166958,O=C(NCCCCc1ccccc1)c1ccccc1F,0,0.18687272,16937 -166969,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1OC,0,0.508591,2932 -166970,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C)(C4)C2)C3)cc1,0,0.26399314,11461 -166974,CC(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.20949352,15250 -166979,COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1,0,0.7192762,615 -166992,COc1ccc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)cc1,0,0.13389853,20737 -166995,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1,0,0.16911337,18279 -167004,COc1cc2c(cc1OC)CN(C1CCC(C(C)(C)C)CC1)CC2,0,0.22170022,14328 -167013,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)cc1,0,0.46898186,3684 -167025,CCOc1ccccc1C(=S)NC1CCCCC1,0,0.34960115,7133 -167026,Cc1ccc(SCCNC(=O)c2ccccc2F)cc1,0,0.2428505,12828 -167059,CN(Cc1ccccc1)C(=O)Cc1ccccc1,0,0.24330838,12788 -167061,COn1c(-c2ccccc2)c(C=O)c2ccccc21,0,0.6158986,1451 -167065,CCN(CC)C(=O)C1CCCN(Cc2ccc3ccccc3c2)C1,0,0.3048715,9134 -167094,Oc1cncc(Cc2ccccc2)c1,0,0.15315242,19466 -167105,CCc1nnc(N/N=C/c2cc(C)c(C)cc2C)n1N,0,0.48492488,3366 -167108,CC(=O)N/N=C(/c1ccccc1)C(O)c1ccccc1,0,0.35043892,7107 -167114,CCN1C(=O)CSC1=Nc1ccccc1Cl,0,0.23698384,13255 -167134,COc1ccc(CCNC2CCC(c3ccccc3)CC2)cc1,0,0.40865633,5127 -167145,CN(Cc1ccccc1)C(=O)c1ccc(COc2ccccc2)cc1,0,0.27920341,10536 -167181,NC(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1,1,0.2772985,10649 -167203,Cc1nc(NC(=O)CN2CC(C)OC(C)C2)sc1C(=O)N(C)C,0,0.16130044,18854 -167220,NC(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1,0,0.12257108,21460 -167222,Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O,0,0.20230258,15801 -167248,O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.56954443,1962 -167251,Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1,0,0.47653902,3522 -167273,C=CCn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21,0,0.39211988,5660 -167281,CC(=O)N(Cc1cccc(Br)c1)c1ccc(N2CCOCC2)c(Cl)c1,0,0.28250274,10350 -167308,CCCC1CCC(c2ccc(OCC)cc2)=CC1=O,0,0.3240875,8198 -167344,CCC1CCC(N2CCN(c3cccc(OC)c3)CC2)CC1,0,0.19904272,16052 -167345,Clc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1,0,0.30830985,8961 -167367,COc1ccc(S(=O)(=O)NC2CC2)cc1Br,0,0.16475146,18621 -167368,Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1,0,0.22707838,13941 -167410,CC(=O)Nc1ccc(CN2CCCCCC2)cc1,0,0.23290445,13546 -167418,Cc1cccc(CC(=O)NC2CCCCCC2)c1,0,0.22979844,13755 -167419,O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.21580026,14763 -167424,O=C(c1ccco1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.22829673,13861 -167443,COc1ccc(C2=C/C(=C\c3ccccc3OC(C)=O)C(=O)O2)cc1,0,0.7021373,731 -167454,O=[N+]([O-])c1ccccc1OCCN1CCOCC1,0,0.28312254,10318 -167475,CN(CCc1ccccn1)Cc1ccc(Cl)c(Cl)c1,0,0.26143616,11633 -167487,Fc1ccccc1N1CCN(CC2CCCCC2)CC1,0,0.22278672,14248 -167493,CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15366419,19429 -167496,COc1cccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1,0,0.23883474,13102 -167504,CCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O,0,0.4262096,4662 -167509,Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2)n1,0,0.7540184,438 -167511,O=C(CN1CCCCCC1)Nc1ccccc1[N+](=O)[O-],0,0.19975309,15995 -167512,Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.6575789,1056 -167515,Cc1ccc(NC(=O)CCc2ccc(C)o2)c(Br)c1,0,0.33704755,7655 -167527,O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,0,0.4337611,4479 -167528,COc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1,0,0.21821311,14582 -167530,COc1cccc(CNC(=O)Cn2ccc([N+](=O)[O-])n2)c1,0,0.15215877,19528 -167543,Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccccc3)ccc12,0,0.3299791,7943 -167544,CC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1,0,0.31251228,8760 -167549,Cc1ccc(C(=O)CCC(=O)Nc2ccccc2C)c(C)c1,0,0.10453473,22436 -167550,Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1,0,0.5380714,2424 -167554,CC(CCN1CCN(c2ccccn2)CC1)c1ccccc1,0,0.2658091,11339 -167561,c1ccc(NC(c2ccccc2)c2ccncc2)cc1,0,0.41592714,4947 -167562,CCc1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.200347,15938 -167577,COc1ccccc1OCCn1nnc2ccccc21,0,0.28827533,10029 -167578,CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N,1,0.86472017,109 -167584,O=C(CN1CCN(c2ccccc2F)CC1)NCc1ccccc1,0,0.1894148,16748 -167588,N/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,0,0.4171954,4915 -167589,Cc1ccc(-c2cc(-c3ccccc3)nc(N(C)N)n2)cc1,0,0.6920761,798 -167613,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,0,0.33416095,7766 -167616,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.27699032,10666 -167630,CCOC(=O)c1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.38821962,5756 -167668,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1,0,0.2751818,10772 -167670,Cc1ccccc1CC(=O)N1CCCc2ccccc21,0,0.2851066,10212 -167686,CCSc1ncc(Cl)c(C(=O)Nc2ccccc2F)n1,0,0.35538298,6917 -167687,COc1ccc(CCNC(=O)c2cc3cccc(OC)c3oc2=O)cc1OC,0,0.42647985,4650 -167701,CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.1384344,20446 -167706,CC(=O)c1sc2nc(-c3ccccc3)cc(C)c2c1N,0,0.7580729,413 -167730,Cc1ccccc1CC(=O)NCCN1CCOCC1,0,0.21660161,14693 -167733,Brc1ccc(OCCN2CCOCC2)cc1,0,0.24596164,12623 -167742,COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC,0,0.24480827,12697 -167746,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.30242434,9257 -167749,Clc1ccc(CN2CCSCC2)c(Cl)c1,0,0.29478633,9680 -167750,COc1ccccc1CC(=O)Nc1ncc(C)s1,0,0.33121988,7900 -167752,Cn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.08366459,23208 -167767,CC(C)(C)c1cc(NS(=O)(=O)c2cccs2)no1,0,0.22893305,13819 -167773,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Cl)cn1,0,0.28605434,10161 -167774,NC(=O)c1c(NC(=O)c2ccc(F)cc2Cl)sc2c1CCC2,0,0.42095914,4814 -167798,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccccc1,0,0.18433063,17125 -167799,COC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC,0,0.2910211,9876 -167800,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccccc1F,0,0.08734731,23098 -167802,COc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.4679075,3701 -167805,CC1CN(CC(=O)Nc2ccc(Br)cn2)CC(C)O1,0,0.29908574,9452 -167809,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(OC(F)F)cc1,0,0.2301417,13731 -167812,Cc1nc(NC(=O)CN2CCOCC2)sc1C(=O)N(C)C,0,0.14275426,20160 -167824,Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.2018842,15833 -167832,Cc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.22615106,14010 -167849,CC(=O)Nc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.20794351,15374 -167851,O=C(O)CCC(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1,0,0.3624749,6653 -167853,Cc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C)n1,0,0.4806203,3447 -167856,Cc1csc(NC(=O)c2ccc[nH]c2=O)n1,0,0.24670264,12574 -167857,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NS(C)(=O)=O)cc1,0,0.42544758,4678 -167858,CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,0,0.23169443,13626 -167860,COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.16219422,18798 -167894,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.19472785,16346 -167898,O=C(Nc1cccc2cccnc12)c1ccc(Br)cc1Br,0,0.75585467,427 -167925,Nc1nc(Nc2ccc(Cl)cc2)c(NC=O)c(=O)[nH]1,0,0.4673353,3717 -167958,O=C(O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.2133576,14937 -167962,CSc1nc(NNC=O)cc(Oc2ccc(NC(C)=O)cc2)n1,0,0.4097817,5101 -167969,NC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.6845648,849 -167998,O=C(O)c1cccc(C(=O)c2cccc3ccccc23)c1,0,0.2991871,9442 -168007,COc1ccccc1CNCc1ccc(OC)c2ccccc12,0,0.69410497,785 -168040,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Cl,0,0.21427464,14877 -168057,COc1ccc(/C=C2/SC(=S)NC2=O)cc1OCc1ccccc1,0,0.6761257,908 -168059,CCCOc1ccc(-c2c(=O)n(OCC(=O)OCC)c3ccccc3[n+]2[O-])cc1,0,0.37426853,6230 -168060,O=C(NCC(=O)N1CCCC1)c1ccc(Cl)cc1,0,0.1297879,21021 -168063,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1,0,0.122210756,21482 -168065,CCOc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.15592161,19237 -168076,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.16480015,18618 -168079,CCn1c(Oc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18590151,17001 -168087,Cc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1C,0,0.19701585,16190 -168109,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N/N=C/c2cc(OC)ccc2OC)c1,0,0.83478194,162 -168122,O=C(Nc1ccccc1NC(=O)c1ccccc1F)c1ccccc1F,0,0.33865663,7591 -168125,O=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1,0,0.43260816,4515 -168167,COC(=O)C(CC(=O)c1ccc(C)cc1)n1cccn1,0,0.13404876,20730 -168185,O=C(O)Cn1nnc(-c2ccc(OCc3ccccc3)cc2)n1,0,0.08881989,23044 -168188,COc1ccc(OC)c(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.2511267,12274 -168210,CN(Cc1ccccc1)C1(CNC(=O)CCC(F)(F)F)Cc2ccccc2C1,0,0.22813456,13873 -168216,Fc1ccc(-n2nnc(-c3ccccc3Cl)n2)cc1,0,0.40041956,5377 -168224,COC(=O)c1cc(S(=O)(=O)N2CCCC2=O)c(Cl)cc1Cl,0,0.27378732,10854 -168227,Cc1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.57454216,1893 -168232,O=C(C(O)c1ccccc1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.37087467,6369 -168240,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.33932495,7560 -168242,CC1CCN(CC(=O)Nc2nccs2)CC1,0,0.1865923,16955 -168247,Cc1cccc(NS(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.16908044,18280 -168266,Nc1nc(SCc2cccc(Br)c2)n[nH]1,0,0.20021175,15959 -168271,O=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.06836326,23564 -168275,COc1cccc2cc(C(=O)OCc3ccccc3)c(=O)oc12,0,0.3007521,9347 -168279,CC1CCN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)CC1,0,0.11946887,21620 -168285,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.23525637,13386 -168296,Cc1cccc(NC(=O)NCCN2CCCCC2)c1,0,0.17551433,17777 -168304,CC1(C(=O)NCCOc2ccccc2Cl)CC1(Cl)Cl,0,0.14244252,20184 -168305,CC(=O)Oc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1,0,0.37713692,6142 -168307,CC(NC(=O)CN1CCN(Cc2cccc(F)c2)CC1)c1ccccc1,0,0.10923344,22210 -168329,CCOCCCNC(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.116533354,21783 -168330,CC(C)(C)CN1CCN(Cc2cccnc2)CC1CCO,0,0.1466917,19921 -168331,CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CO)(CCCc3ccccc3)CC2)cc1,0,0.30338925,9205 -168370,CCOc1ccc(C(=S)NC2CCCCC2)cc1OCC,0,0.31222957,8773 -168378,Cc1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1,0,0.33662918,7669 -168379,Cc1cccc(CC(=O)NCCN2CCOCC2)c1,0,0.19574973,16283 -168382,CCOc1cccc(CN2CCCC(N3CCc4cc(OC)c(OC)cc4C3)C2)c1O,0,0.41371706,5007 -168387,O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2C1=O,0,0.10941947,22197 -168397,Cc1cccc(C(=O)O)c1NC(=O)Cc1cccc2ccccc12,0,0.22662577,13969 -168398,COc1ccccc1/C=C/c1nc2ccc(OC(C)=O)cc2c(=O)o1,0,0.74371487,489 -168436,COc1ccc(C(=O)C2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1,0,0.4605199,3857 -168452,Cc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.23524101,13388 -168467,COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.22527686,14066 -168485,Cc1nn(C(=O)N(C)C)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.08648023,23128 -168487,CN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,0,0.20461833,15629 -168490,O=C1Nc2ccc(Cl)cc2C12OCCCO2,0,0.21658686,14696 -168501,CC(C)(CO)CNC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.13918154,20393 -168507,CC(NC(=O)c1cc(Br)cs1)C1CCCO1,0,0.22161509,14337 -168514,CCOC(=O)CSc1nc2ccc(C)cc2n2cnnc12,0,0.15195991,19543 -168523,COc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.33629364,7685 -168529,COc1cccc2c(C)cc(N3CCCCCC3)nc12,0,0.4672227,3719 -168533,COc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)c1,0,0.3627306,6646 -168534,COC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2C)C1,0,0.12981951,21019 -168537,CCOC(=O)Cc1csc(NC(=O)CN2CCOCC2)n1,0,0.15975502,18974 -168540,C=CCC(=O)N(CC)CC1CCCN(CCc2cccc(F)c2)C1,0,0.14534454,20006 -168544,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)NC(=O)C2,0,0.5628244,2062 -168557,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1,0,0.13853526,20442 -168568,C=CCn1c(SCc2cccc(OC)c2)nnc1-c1ccncc1,0,0.24234967,12866 -168571,CC(C)c1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1,0,0.30473125,9141 -168581,COc1cccc(OCC(O)CNC(=O)c2oc3c(C)c(C)ccc3c2C)c1,0,0.4629025,3807 -168587,COc1ccc(CNc2nc(NC(C)=O)nn2-c2ccccc2)cc1,0,0.31057242,8854 -168589,C#CCN(CC=C)C(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.22698364,13952 -168598,NC(=O)C1CCN(C(=O)CCSCc2ccc(Cl)c(Cl)c2)CC1,0,0.12329629,21413 -168599,COc1ccccc1N1CCN(c2nc(C)cc(=O)[nH]2)CC1,0,0.31489798,8626 -168608,COc1ccc(CC(=O)NCC2CCCN(Cc3ccccc3OC)C2)cc1,0,0.2400571,13016 -168630,CSCCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.17202589,18067 -168632,CCOc1cc2ccccc2cc1C(=O)Nc1ccccn1,0,0.5224558,2701 -168637,Cc1ccc(C)c(C(C)NC(=O)c2ccncc2)c1,0,0.2674795,11248 -168641,CCS(=O)(=O)c1ncc(CO)n1CCc1ccccc1,0,0.35319436,7003 -168648,O=C(NCc1ccccc1)N1CCCC1,0,0.22179833,14321 -168662,CC1CN(CC(=O)NC(C)c2ccccc2)CC(C)O1,0,0.20028897,15950 -168684,Cc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(F)cc4)cs3)nc3ccccc32)cc1,0,0.6742192,926 -168688,Cc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCCO)n1,0,0.5240389,2677 -168693,OCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.58651733,1759 -168696,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.72547555,574 -168703,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO,0,0.49723682,3128 -168721,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.7443267,486 -168725,Clc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.58365303,1789 -168731,OCCOCCn1c(CCNc2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.39325652,5613 -168750,OCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.55183583,2233 -168772,Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.69371295,789 -168791,Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.37755713,6128 -168822,COc1cccc(OCc2nn[nH]n2)c1,0,0.19826892,16106 -168833,CCOc1cccc2cc(C(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.19472224,16347 -168834,CCCCS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.19797964,16118 -168854,Cc1ccccc1NC(=S)NC1CCCC1,0,0.22212137,14294 -168856,CC(=Nc1ccccc1N)c1c(O)n(C)c(=O)n(C)c1=O,0,0.33062738,7917 -168857,COc1ccc(Cl)cc1NC(=S)NC1CCCC1,0,0.3296807,7959 -168861,O=C(O)c1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.28970844,9952 -168881,CCCCCC1CCC(C(=O)N2CCOCC2)CC1,0,0.2027392,15765 -168887,O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(F)c1,0,0.31673378,8540 -168890,COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.40415457,5260 -168914,Cc1ccc2[nH]c(C(=O)N3CCOCC3)cc2c1,0,0.2274022,13921 -168917,Cn1c(C(=O)O)cc2cc(Oc3ccccc3)ccc21,0,0.25704935,11900 -168921,Cc1ccc2[nH]c(C(=O)N3CCC(C(N)=O)CC3)cc2c1,0,0.25360945,12121 -168925,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C,0,0.27337825,10877 -168927,CC(C)(C)CC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.17873138,17541 -168959,COC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.2902211,9923 -168963,Cc1cc(C)cc(OCC(=O)Nc2ccncc2)c1,0,0.3051645,9119 -168974,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(Cl)cc1,1,0.44214296,4289 -168993,COc1ccc(C(=O)NCCN2CCCC2)cc1[N+](=O)[O-],0,0.208496,15333 -168997,Cc1cccc(NC(=S)NC2CCCC2)c1C,0,0.18468858,17097 -168999,COc1ccccc1NC(=S)NCc1ccc(F)cc1,0,0.23932144,13064 -169001,Oc1ccc(C(=S)N2CCCC2)cc1,0,0.33644238,7676 -169002,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.30883953,8938 -169003,CCOC(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1,0,0.16430283,18658 -169007,O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1C(=O)O,0,0.0944244,22869 -169018,CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1,0,0.19237864,16540 -169033,Cc1ccc(NCC(=O)c2ccc(C)cc2)cc1,0,0.2911957,9864 -169040,O=S(=O)(NC1CC1)c1ccccc1,0,0.21507615,14803 -169041,O=C(O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)o2)c1,0,0.10155385,22557 -169050,COc1ccc(Cl)cc1C(=O)Nc1nc(C)cc(C)n1,0,0.52943766,2578 -169058,CC(CCc1ccccc1)NC(=O)c1ccc(F)cc1,0,0.22026888,14433 -169084,Clc1cccc(CNCC2CCCO2)c1Cl,0,0.1984383,16092 -169090,CC(=O)Nc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.22346789,14199 -169097,O=C(O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.59918094,1625 -169106,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccco2)c1,0,0.16808352,18360 -169120,O=C(/C=C/c1ccccc1Cl)Nc1cccnc1,0,0.5988653,1630 -169138,Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1,1,0.5435979,2339 -169161,CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O,0,0.58855015,1740 -169172,Cc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(C)c1,0,0.3794391,6061 -169193,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(C)(=O)=O)cc1,0,0.33754393,7626 -169203,Cc1c(Cl)cccc1NC(=O)c1cccnc1,0,0.35206756,7047 -169207,O=C1C(=O)N(c2ccccn2)C(c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc(Br)cc1,0,0.24837287,12465 -169210,COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.20197165,15826 -169217,Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2ccccc21,0,0.33213767,7863 -169218,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.35142627,7079 -169219,CC(=O)Oc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.16139938,18850 -169222,COc1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1,0,0.2051225,15594 -169234,CCOc1cc(/C=C2\SC(N)=NC2=O)ccc1O,0,0.5923495,1689 -169235,CCN(CC)CCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21,0,0.46288422,3808 -169240,CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.22660632,13970 -169249,Cc1ccccc1NC(=O)C(C)SCc1ccccc1,0,0.17885792,17529 -169278,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(F)cc1,0,0.38518456,5872 -169281,Cc1ccc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.28642976,10140 -169286,COc1ccccc1CNC(=O)CC(C)c1ccccc1,0,0.12735276,21186 -169304,CCCCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.19853908,16084 -169308,CCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.56788915,1979 -169318,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.1078476,22281 -169325,CCOc1cc(C(=O)Nc2cccnc2)cc(OCC)c1OCC,0,0.32031128,8360 -169327,COc1cccc(C(=O)NNC(=O)c2cccc(F)c2)c1,0,0.3239435,8208 -169331,Clc1ccc(-c2cn3ccccc3n2)cc1,0,0.42515412,4683 -169334,O=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.16711664,18445 -169339,C=CCc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.53232896,2538 -169343,S=C(NCc1ccccc1)N/N=C/c1cccs1,0,0.4909167,3243 -169354,CCc1ccccc1NS(=O)(=O)Cc1ccccc1,0,0.21371773,14915 -169357,NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.3341523,7767 -169361,COc1ccc(CCNC(=O)c2cccs2)cc1,0,0.24441619,12721 -169363,COc1cc(/C=C(\C#N)C(=O)N2CCCCC2)ccc1O,0,0.52023,2729 -169379,CCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.20692544,15453 -169382,CCc1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.63728976,1225 -169383,COCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.27220654,10963 -169392,CC1(C(=O)N/N=C/c2ccccc2)CC1(Cl)Cl,0,0.33921266,7565 -169395,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.28058654,10458 -169399,NC(=O)CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1,0,0.4389155,4364 -169400,CCNC(=S)N1CCN(c2nc(CC)nc3sc4c(c23)CCCC4)CC1,0,0.37297997,6278 -169429,CCOC(=O)N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1,0,0.2428833,12821 -169433,COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)ccc1OCC(=O)O,0,0.45430592,4010 -169436,CC(C)CC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1633634,18720 -169440,COc1ccc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.3248566,8162 -169453,COc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(OC)c1,0,0.5904238,1715 -169475,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.12644213,21237 -169484,O=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1,0,0.16122888,18857 -169499,Cc1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.20779975,15393 -169500,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1,0,0.8685741,100 -169511,O=C(Cc1cccs1)Nc1ccc(F)c(F)c1,0,0.16545272,18574 -169514,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.29941514,9428 -169517,COc1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc(OC)c1OC,0,0.4131365,5027 -169525,COc1ccccc1CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC,0,0.51188004,2887 -169533,Cc1cc(=O)[nH]c(SCC(=O)N2CCCCC2)n1,0,0.06310082,23645 -169535,Fc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1,0,0.43997476,4336 -169552,Cc1cc(C)cc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.2847751,10235 -169553,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.14506574,20018 -169575,O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1,0,0.19756065,16151 -169584,CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3NC=O,0,0.5268253,2621 -169601,CCc1ccccc1NC(=O)CC(=O)Nc1ccccc1CC,0,0.255496,12016 -169621,CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.3112215,8824 -169630,CCN(CC)CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.44427365,4231 -169643,COc1ccccc1C(=O)Nc1nnc(CCc2ccccc2)s1,1,0.35490674,6937 -169661,O=C(Cc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.40963218,5103 -169682,N/N=C(\c1ccccc1)c1cc(Cl)ccc1N,0,0.45512685,3994 -169687,CCOCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11441683,21919 -169692,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1935026,16440 -169695,O=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2ccnc2)c1,0,0.2019112,15830 -169697,Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1,0,0.3040445,9173 -169715,COc1cccc(NC(=O)c2ccccc2Br)c1,0,0.30736846,9010 -169728,COc1ccccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1,0,0.23030806,13721 -169732,COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC,0,0.6202619,1394 -169746,O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.17295255,17982 -169748,Cc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.4264213,4654 -169750,Cc1ccc(O)c(/C=N/NC(=O)CN2CCCC2)c1,0,0.73973644,509 -169754,COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.72416866,588 -169755,CC(C)N1CC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1=O,0,0.34299207,7397 -169760,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.71425855,652 -169771,O=C(/C=C/c1ccccc1)Nc1cccnc1Cl,0,0.64023584,1205 -169778,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1,0,0.26731038,11254 -169782,Cc1ccc(S(=O)(=O)NCc2cccnc2)c(C)c1,0,0.20008625,15970 -169796,CC(c1ccccc1)n1c(CCCO)nc2ccccc21,0,0.3393714,7557 -169797,CN1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.3768026,6149 -169819,CCOC(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1,0,0.17229323,18042 -169826,Cc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)c(C)c1,0,0.43576866,4442 -169835,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C,0,0.4443288,4226 -169849,Cc1cc(C)nc(OC(C(=O)O)C(OCCC(C)C)(c2ccccc2)c2ccccc2)n1,0,0.44019774,4334 -169856,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21,0,0.41970834,4847 -169875,C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.25534365,12026 -169880,Cc1ccc(C)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c1,0,0.13491994,20672 -169889,O=C(CCCc1ccccc1)NCCc1ccc(F)cc1,0,0.11722722,21739 -169894,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)c(OC)c1,0,0.17777663,17599 -169895,COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.1965414,16227 -169901,Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.388071,5764 -169911,CCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.27843773,10580 -169931,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.3634312,6621 -169947,CC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1,0,0.41352445,5016 -169948,Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ccccc21,0,0.27685004,10678 -169987,O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12,0,0.15246013,19514 -170006,O=C(Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccccc1,0,0.36286014,6640 -170009,CC(=O)Nc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.21491355,14821 -170011,COc1ccc2nc(NC(=O)c3ccccc3[N+](=O)[O-])sc2c1,0,0.5872628,1751 -170012,CCc1cc(C(=O)c2ccccc2)c(N)s1,0,0.38808152,5760 -170023,O=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.29778874,9532 -170031,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccco1,0,0.30022854,9378 -170034,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1,0,0.27617374,10714 -170055,CC(C)COc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.21447772,14854 -170066,CC(=O)Nc1ccc(CN2CCCN(C)CC2)cc1,0,0.2354119,13370 -170100,CC1CCCC(NC(=O)c2ccncc2)C1C,0,0.20135653,15855 -170104,O=C(O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.13302734,20803 -170116,COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC,0,0.30124205,9321 -170139,COc1ccccc1N(CC(=O)N/N=C(\C)c1ccccc1O)S(=O)(=O)c1ccc(C)cc1,1,0.5585527,2126 -170142,Cn1c(=O)cc(Nc2ccccc2)[nH]c1=O,0,0.31661293,8546 -170163,COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C,0,0.45966154,3883 -170167,O=[N+]([O-])c1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.27418151,10831 -170185,Nc1nnc(/C=C/c2cccc([N+](=O)[O-])c2)s1,0,0.5502884,2255 -170188,O=C(COc1ccccc1)Nc1ccc2[nH]ncc2c1,0,0.271896,10979 -170208,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1,0,0.34406972,7357 -170219,Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C,0,0.1955897,16298 -170222,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl,0,0.40214258,5324 -170224,c1ccc(CCNCCOc2ccccc2)cc1,0,0.39079878,5686 -170232,COc1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1OC,0,0.32118875,8317 -170235,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.25695908,11907 -170238,Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1,0,0.31416774,8672 -170240,C#CCOc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC,0,0.6841681,854 -170247,COc1ccc(CNC(=O)CC(C)c2ccccc2)cc1,0,0.17302,17977 -170318,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.37742102,6130 -170338,COc1ccc(NC(=O)c2cc3cc(C)ccc3n2C)c(OC)c1,0,0.48869985,3287 -170372,COc1ccccc1C(=O)N(C)c1nnc(-c2ccccc2)s1,0,0.53946626,2407 -170379,COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1C,0,0.5994916,1623 -170387,O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1,0,0.44099125,4316 -170399,NS(=O)(=O)c1ccc(CNS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.32095945,8332 -170400,O=C(CN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.48743987,3311 -170407,FC(F)(F)c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1,0,0.33093762,7910 -170409,C/C(=C\c1ccccc1)CN1CCN(C)CC1,0,0.36679155,6511 -170412,CC(C)(C)c1ccc(OCCCn2ccnc2)cc1,0,0.3143061,8662 -170417,Cc1ccc(CN2CCCN(C)CC2)c(C)c1,0,0.22934367,13784 -170425,O=C(Cc1ccccc1)Nc1ccc(NC(=O)Cc2ccccc2)c(Cl)c1,0,0.33594117,7702 -170427,O=C1c2ccccc2C(O)N1c1ccccc1,0,0.4798293,3464 -170431,CC(NC(=O)CCC(=O)N1CCCCCC1)c1ccccc1,0,0.11059244,22133 -170445,Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1,0,0.34539372,7308 -170475,CC(=O)c1cn(CCOc2ccc(F)cc2)c2ccccc12,0,0.31693158,8531 -170485,CC1(C)CC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)N1,0,0.26126572,11640 -170495,CC(C)(C)c1ccccc1OCC(=O)NCc1ccccc1,0,0.26353034,11491 -170511,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1Br,0,0.19032909,16690 -170517,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)O)cc1,0,0.26159585,11622 -170563,O=C(Nc1nc2ccccc2s1)c1c(F)cccc1Cl,0,0.51294965,2865 -170565,COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,1,0.7471567,468 -170574,NC1=NC(=O)C(Cc2ccc(F)cc2)S1,0,0.19403985,16400 -170590,CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC,0,0.38046274,6027 -170595,CN(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O,0,0.485181,3360 -170599,Cn1c(/C(C#N)=C(\O)c2cccc(F)c2)nc2ccccc21,0,0.6735198,928 -170604,COc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)cc1,0,0.4181526,4887 -170615,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,0,0.39303562,5620 -170623,O=c1[nH]c(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,0,0.7150461,647 -170630,COc1ccc2[nH]c(=O)c(CN(C(C)=O)c3ccc(C)c(C)c3)cc2c1,0,0.4282069,4607 -170632,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1,0,0.45615003,3973 -170663,O=S(=O)(NCC1CCCO1)c1ccc(Br)cc1,0,0.2051463,15591 -170665,C=CCc1cccc(C=Nc2c[nH]c(=O)[nH]c2=O)c1O,0,0.5806565,1814 -170668,CCOc1ccccc1N(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccccc1,0,0.47005606,3655 -170674,COc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1,0,0.23507497,13398 -170677,COc1ccc(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)cc1,0,0.2977435,9535 -170680,NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2,0,0.29758874,9546 -170686,OCc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.44492194,4212 -170689,Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.3972152,5487 -170695,CC(=O)Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1,0,0.276747,10686 -170709,COc1ccccc1C1CC(=O)Nc2cc(C)c(C)cc21,1,0.75111437,447 -170716,CCCn1c(C(O)c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.55429155,2194 -170720,O=C(N/N=C/c1ccccc1Cl)c1ccncc1,0,0.635997,1241 -170729,CC(C)CCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.25031906,12324 -170757,COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br,0,0.24110433,12940 -170759,CCOc1cc(/C=N\NC(=O)c2c(C)nc3ccccn23)ccc1O,0,0.42028567,4835 -170761,CC(=O)Nc1c(-c2ccccc2)nc2cc(C)ccn12,0,0.4737621,3564 -170764,CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O,0,0.6857985,840 -170805,O=C1/C(=C\c2cccc(O)c2)SC(=S)N1Cc1ccccc1,0,0.6657871,991 -170813,Cc1ccc(OCC(O)CN2CCOCC2)cc1,0,0.14252901,20177 -170822,COc1cccc(C(O)c2nc3ccccc3n2C)c1,0,0.5263019,2632 -170823,COc1ccccc1/C=N/NC(=O)c1ccc(C)nc1,0,0.6260105,1335 -170832,C=CCNC(=S)NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.5317777,2547 -170854,N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1,0,0.6135519,1480 -170859,C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14264768,20168 -170872,COc1ccccc1NC(=O)Nc1nnc(Cc2ccc(F)cc2)s1,0,0.24243781,12861 -170885,CCOc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1,0,0.33613825,7697 -170893,CC1CCCC(C)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.5118159,2890 -170909,Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.39990884,5396 -170910,COc1ccc(-n2c(NNC(C)=O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.5531621,2216 -170928,O=C(NCC(O)CO)c1csc(Nc2cccc3ccccc23)n1,0,0.41370228,5008 -170952,COC(=O)C1=C(C)N(C)C(=O)NC1c1cccc2ccccc12,0,0.38186997,5973 -170953,N#Cc1ccc(CSc2nc(N)cc(N)n2)cc1,0,0.40013185,5389 -170957,COc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.22510256,14078 -170992,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1,0,0.31612816,8571 -171009,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.51016027,2917 -171014,Cc1c(NC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.13816872,20461 -171039,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(Br)cc2)cc1,0,0.30410767,9170 -171056,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.17322455,17961 -171083,COc1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c(OC)c1,0,0.15428989,19379 -171088,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1,0,0.33412087,7768 -171090,COc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O,0,0.36404282,6601 -171094,CC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.46413404,3779 -171116,CCc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.16303284,18741 -171120,CC(C)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.5624679,2067 -171122,COc1ccc(CNC(=O)CSc2nc(SC)ns2)cc1,0,0.28304148,10322 -171126,S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1,0,0.33489332,7742 -171148,O=C(O)c1ccc(Cl)c(NCc2cccs2)c1,0,0.19329491,16454 -171152,CCCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.40392002,5267 -171157,Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.19575027,16282 -171193,CCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.13736413,20513 -171197,O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1,0,0.7909275,287 -171199,COc1cc(NC(=O)Nc2cccc3cccnc23)cc(OC)c1OC,0,0.84275204,142 -171229,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc2ccccc12,0,0.32032996,8359 -171231,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1F,0,0.13428624,20712 -171264,CC(C)c1ccc(CNc2nnnn2C)cc1,0,0.16750434,18406 -171281,CC(C)(C)N(Cc1ccccc1)C(=O)c1cccs1,0,0.26991186,11090 -171284,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.23634441,13301 -171292,CN1CCC(N(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2728307,10919 -171294,COC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.47808748,3497 -171299,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,0,0.33716747,7646 -171300,COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.10056792,22601 -171305,FC(F)(F)c1ccccc1-n1c(-c2ccco2)n[nH]c1=S,0,0.30923402,8922 -171308,CCOc1ccc(Cl)cc1CNc1nnnn1CC,0,0.15879527,19041 -171321,CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1,0,0.57018274,1951 -171332,COC(=O)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12217581,21483 -171342,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1OC,0,0.18621531,16978 -171352,O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1,0,0.5173984,2777 -171406,CCOc1ccc(CNc2nnnn2C)cc1,0,0.18486813,17083 -171408,CCCn1nnnc1NCc1ccccc1Cl,0,0.16710715,18448 -171412,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1,0,0.12656265,21231 -171415,Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1C,0,0.28915563,9984 -171416,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(OC)cc1,0,0.12425754,21357 -171422,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21,0,0.116271794,21811 -171434,Cc1ccc2c(c1)sc1nc(=O)ccn12,0,0.39859626,5438 -171435,COc1ccc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc1OC,0,0.4941073,3188 -171442,CCc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,0,0.40034208,5382 -171447,COCCCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.116293214,21808 -171514,COc1ccc(OC)c(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.18850964,16812 -171522,CCOCCCNC(c1ccccc1)c1ccncc1,0,0.3731352,6274 -171545,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1cccc(C)c1,0,0.27075303,11041 -171551,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Br,0,0.28538704,10199 -171556,CN(C)CCC#CC1(O)c2ccccc2-c2ccccc21,0,0.39685783,5495 -171563,COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.32745957,8046 -171568,Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1,0,0.5140316,2845 -171589,O=C(O)CCCCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.11386129,21946 -171590,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.38351625,5920 -171592,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1OC,0,0.18192704,17299 -171598,O=C(O)c1ccccc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-],0,0.23792577,13177 -171603,O=C(NCc1ccco1)c1ccccc1O,0,0.34922022,7147 -171610,O=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.32245392,8272 -171628,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1,0,0.14139798,20255 -171639,COCCN1C(=O)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1cccc(F)c1,0,0.15386792,19402 -171640,CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.15476418,19342 -171655,Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1,0,0.29688716,9576 -171661,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1,0,0.2504064,12320 -171665,COC(=O)c1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.1678615,18370 -171667,CC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.27725455,10654 -171677,CC(C)C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2[nH]c1=O,0,0.5733871,1908 -171686,COc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC,0,0.46749213,3713 -171693,Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1,0,0.64337236,1180 -171707,CCn1c(Oc2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.18400066,17149 -171712,CCN(Cc1nc2ccccc2n1C)c1ccccc1,0,0.39371905,5602 -171728,CCOC(=O)Cn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nnc1=O,0,0.36177766,6686 -171732,COc1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.20083947,15894 -171746,CCOC(=O)Cc1csc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.498695,3104 -171757,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.20209998,15819 -171774,Cc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1C,0,0.15153024,19567 -171785,Cc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.5938082,1674 -171787,Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1,0,0.49146363,3236 -171796,CC1CCCC(N2CCN(C(=O)c3ccccc3F)CC2)C1,0,0.15346287,19444 -171810,O=C(Nc1cccc(O)c1)C1CC(c2ccc(Cl)cc2)=NO1,0,0.49218625,3224 -171811,CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1,0,0.3465029,7253 -171819,O=C(Nc1ccccc1O)c1cccc(NC(=O)c2ccco2)c1,0,0.25869247,11798 -171820,COc1cc2c(cc1OC)C(c1ccccc1OC(C)C)CC(=O)N2,0,0.59901845,1629 -171821,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.23893978,13088 -171837,O=C(NCc1ccc(F)cc1)c1cccs1,0,0.18253984,17259 -171842,COc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.21855724,14563 -171865,Cc1cccnc1Nc1nc(-c2ccccc2)cs1,0,0.4352709,4445 -171894,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.84314734,141 -171896,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2F)cc1[N+](=O)[O-],0,0.30447334,9149 -171909,O=C1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1,0,0.23609775,13318 -171926,O=C(Nc1ccccc1F)C1COc2ccccc2O1,0,0.20699605,15445 -171943,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,0,0.36199477,6672 -171948,Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,0,0.17497543,17820 -171949,CC1(C)CC(NC(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)N1,0,0.42931935,4573 -171972,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O,0,0.59223604,1691 -171976,Cc1cccc(OCC(=O)Nc2ccncc2)c1C,0,0.24521606,12671 -172001,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.21529034,14793 -172015,Cc1cc(NC(=O)CC(C)C)c(=O)n(Cc2c(F)cccc2Cl)c1,0,0.1547874,19339 -172021,Cc1cccc(C)c1NC(=O)CN1C(=O)COc2ccccc21,0,0.2255431,14047 -172027,COc1cccc(Cn2cc(C)cc(NC(=O)NCc3ccccc3)c2=O)c1,0,0.33496296,7737 -172031,Cc1ccccc1OCCn1c(C)nc2ccccc21,0,0.41218784,5047 -172034,CCCc1cc(Nc2ccccc2C)n2ncnc2n1,0,0.20142311,15850 -172035,Cc1ccc2nc(CCCc3nc4ccc(C)cc4[nH]3)[nH]c2c1,0,0.78127503,322 -172044,C=CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.110969074,22110 -172075,O=C(NCc1ccc2c(c1)OCO2)C1CCCCC1,0,0.13148805,20915 -172085,CS(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(Cl)cc1,0,0.24241936,12864 -172116,O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1,0,0.23666994,13282 -172119,COc1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.42192048,4792 -172150,O=C(Nc1cccnc1Cl)c1ccc(Cl)cc1,0,0.37147287,6339 -172166,C=CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.3989793,5426 -172170,Cc1ccc(Cn2cccc(NS(C)(=O)=O)c2=O)cc1,0,0.24300009,12810 -172191,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC,0,0.4042705,5255 -172194,CC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C,0,0.27074802,11042 -172198,Cc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.44162208,4299 -172231,N=c1oc2ccccc2cc1C(=O)Nc1ccccc1,0,0.51458,2838 -172248,CCOc1ccccc1C1NC(=O)c2ccccc2O1,0,0.38805175,5766 -172261,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Cl,0,0.15794836,19097 -172270,CCc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.4485122,4138 -172271,Cn1ccnc1CC(O)(c1ccccc1)c1ccccc1,0,0.35651955,6870 -172276,COc1ccc(C(=O)O)cc1NCc1ccc(C)s1,0,0.18550417,17037 -172288,COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.76515746,385 -172310,CC(=O)c1cnc2nc(SCc3cccc(C)c3)nn2c1C,0,0.23508792,13397 -172333,CCCn1nnnc1NCc1cccc(OC)c1OCC,0,0.16118181,18862 -172339,CC(C)(C)N1CC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1=O,0,0.13000105,21012 -172360,O=C(O)Cn1c(=O)c(-c2ccccc2)nc2ccccc21,0,0.30073595,9349 -172365,COc1ccccc1NCc1nnc(-c2ccccc2)o1,0,0.2808351,10442 -172366,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2F)C1,0,0.16583534,18544 -172370,Oc1ccc(Br)cc1Cn1nnc2ccccc21,0,0.2872058,10091 -172385,O=C(NCCc1ccccc1F)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.11551764,21862 -172398,COc1ccc(CNc2ccccn2)c(O)c1,0,0.36124575,6702 -172404,CCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.26618943,11315 -172408,O=[N+]([O-])c1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1,0,0.79798466,260 -172428,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.23358059,13488 -172447,CC(C)NC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.18309885,17224 -172460,CCN1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,0,0.35576513,6902 -172468,COc1cc2c(cc1OC)C(c1ccc(SC)cc1)CC(=O)N2,0,0.5755185,1875 -172486,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.29973093,9410 -172493,CCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)cc21,0,0.62596303,1336 -172500,COc1cc2c(cc1OC)C(c1cccc(Br)c1)CC(=O)N2,0,0.5559344,2169 -172508,COc1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.20468211,15625 -172531,Cc1c(OCC(=O)C(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.35774538,6828 -172568,C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.074937314,23431 -172571,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.07346492,23466 -172613,CC(C)(C)[C@@H]1C=C(C(N)=O)O[C@H](OCCCCO)C1,0,0.10770046,22293 -172614,NC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.1320091,20885 -172632,O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.11999167,21595 -172636,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.15519698,19303 -172641,O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.13936853,20375 -172659,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Br,0,0.22072674,14395 -172663,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1cccc(Cl)c1,0,0.39508653,5550 -172683,Cc1cccc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1,0,0.07234377,23492 -172690,CS(=O)(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1,0,0.63700444,1229 -172691,Cc1ccc(CNc2ccccc2C(=O)O)s1,0,0.16011143,18944 -172723,CCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.36505115,6566 -172729,COc1cc(S(=O)(=O)NCc2ccccn2)ccc1Cl,0,0.24578913,12633 -172766,c1ccc(CNCCc2c[nH]c3ccccc23)cc1,0,0.52901036,2585 -172767,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)c(C)c1,0,0.14632013,19946 -172770,CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1,0,0.2550988,12041 -172781,Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)o1,0,0.52747273,2614 -172785,COCCN(C(=O)Nc1ccc(F)cc1F)c1nc2ccccc2s1,0,0.34486306,7328 -172791,Cc1nc(NCCc2ccc(F)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.29988196,9401 -172796,COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.307887,8983 -172805,O=C(Nc1nc2ccccc2s1)Nc1ccc(F)cc1F,0,0.37420034,6231 -172813,COC(=O)C1(C)NC(c2ccccc2C)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.2575199,11863 -172815,Cc1cc(C)n(CC(O)COc2ccc(C(C)C)c(C)c2)n1,0,0.2335856,13487 -172822,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2)CC1,0,0.23042114,13711 -172830,Cc1c(Cl)cccc1NC(=O)CCN1CCC(C(N)=O)CC1,0,0.13912088,20401 -172867,Cc1ccnc(SCc2ccc(C(=O)O)cc2)n1,0,0.22233032,14274 -172889,CC(C)Oc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.1966613,16217 -172919,CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.2202443,14438 -172920,CN1c2ccccc2Sc2cc(N)ccc21,0,0.63386023,1257 -172934,Cc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,0,0.43966216,4346 -172950,Cc1cc(NC(=O)c2ccccc2C)no1,0,0.26015824,11702 -172964,CC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.25434628,12084 -172965,Cc1ccnc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1,0,0.72997445,560 -172990,CCOc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.19552785,16299 -173020,CC(C)n1c(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21,0,0.6014061,1605 -173022,Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)c1,0,0.3151846,8614 -173025,COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.17151113,18103 -173032,CCN(CC)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.11922388,21632 -173034,CCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O,0,0.10900815,22224 -173057,Nc1nc(Nc2ccccc2)nc(C(F)(F)F)n1,0,0.4016101,5348 -173060,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(C)cc1,0,0.17933376,17497 -173065,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O,0,0.22589585,14028 -173069,CC(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.17521083,17797 -173071,COc1cc(NC(=O)C2CC(c3ccccc3O)=NO2)c(OC)cc1Cl,0,0.60476094,1572 -173076,Cc1ccn2cc(-c3cccc(NC(=O)CCC(=O)O)c3)nc2c1,0,0.16765755,18392 -173085,CC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.16894999,18299 -173104,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.24323232,12795 -173120,COc1ccc(C(=O)NCc2ccc(C(=O)O)o2)cc1,0,0.09990963,22627 -173141,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Cl,0,0.28683978,10111 -173142,O=C(O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.40820593,5140 -173146,Cc1cccc(C(=O)NNC(=O)c2ccccc2Br)c1,0,0.34736213,7216 -173159,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,0,0.17412849,17889 -173162,COc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)O)cc1OC,0,0.43482092,4457 -173176,Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1,0,0.7398395,507 -173218,Cc1nnc(NC(=O)CSc2ccccc2N)s1,0,0.14963806,19719 -173226,O=C(O)CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.08272603,23230 -173235,Cc1c(Cl)cccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.32261404,8265 -173242,Cc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl,0,0.3762876,6162 -173249,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1[N+](=O)[O-],0,0.6555195,1083 -173252,CCOc1cc(Cl)c(S(=O)(=O)NCCCn2ccnc2)cc1Cl,0,0.25317755,12148 -173256,Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1,1,0.7883108,297 -173268,COc1ccc(CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)cc1,0,0.7569384,418 -173293,CCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC,0,0.423536,4737 -173364,Nc1ccccc1Nc1nc2ccccc2[nH]1,0,0.6567193,1071 -173395,Cn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O,0,0.21440493,14866 -173405,Cc1cc(C)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.42466214,4702 -173421,CCCn1c(COc2ccccc2)nc2ccccc21,0,0.38466838,5889 -173433,O=C(Nc1ccccn1)Nc1ccccc1Cl,0,0.32675633,8083 -173463,C=CCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,0,0.23627384,13304 -173464,CCN(Cc1ccccc1)C(=O)c1cccnc1,0,0.23815916,13166 -173465,O=C(Nc1ccc(F)cc1)c1cccnc1,0,0.23382561,13474 -173490,COc1ccccc1CNS(=O)(=O)c1cccs1,0,0.2153384,14789 -173496,CN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.48292154,3406 -173501,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(F)c1,0,0.22092539,14382 -173538,CCCOC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.4122966,5042 -173540,S=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1,0,0.5586329,2122 -173551,Cc1cccc(NCc2cccc3ccccc23)n1,0,0.5939854,1673 -173558,COCc1cc(C)nc2sc(C(=O)Nc3ccccc3OC)c(N)c12,1,0.7259899,572 -173583,CN1CCN(CC(O)COc2ccc(C(=O)O)cc2)CC1,0,0.06618913,23602 -173613,CCCC1(C(=O)OC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.16090485,18886 -173619,CCOc1ccccc1C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.518927,2754 -173651,Cc1ccnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1,0,0.38772053,5779 -173656,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21,0,0.3741261,6233 -173669,CCSc1nsc(NC(=O)Nc2ccccc2OC)n1,0,0.25574458,11995 -173690,COc1ccc(-c2noc(=O)n2Cc2ccc(C#N)cc2)cc1,0,0.40122038,5362 -173740,CCSc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.12227034,21480 -173744,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.26682144,11276 -173763,CCC(NCc1cccnc1)c1ccc(OC)c(OC)c1,0,0.23745261,13209 -173775,CC1=NN(c2ccccc2)C(=O)C1N=Nc1cccc(O)c1,0,0.47235844,3596 -173777,COc1ccccc1CNc1cc(C)ccn1,0,0.33314767,7817 -173781,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1C,0,0.26631224,11305 -173784,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.34865713,7168 -173865,Cc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.1575007,19130 -173869,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1,0,0.5157978,2809 -173879,CCOc1cc(Cl)c(CNCCCN2CCOCC2)cc1OC,0,0.32823142,8010 -173889,Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.32976022,7955 -173908,COc1ccccc1C(=O)NNC(=O)c1cccc(C)c1,0,0.34574056,7287 -173918,COc1cc(OC)cc(C(=O)Nc2cc(C)on2)c1,0,0.31019285,8874 -173924,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.28246415,10353 -173951,CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18207844,17285 -173959,O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1F,0,0.13421482,20716 -173968,CC(C)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.40857935,5129 -173975,Cc1nc(C)n(C(C)CNC(=O)c2ccccc2)n1,0,0.2038866,15679 -173978,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1F,0,0.8237201,186 -173998,COCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.24180344,12891 -174005,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(C)cc21,0,0.22737782,13924 -174015,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1,0,0.2039808,15673 -174024,Cc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-],0,0.34730616,7218 -174031,COCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23426579,13457 -174036,Cc1ccc2nc(C)cc(N/N=C/c3ccccc3O)c2c1,0,0.8847925,78 -174044,COc1cccc(CNc2ccccn2)c1O,0,0.3997259,5404 -174049,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1,0,0.2586788,11800 -174059,CCOC(=O)COc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.22868963,13838 -174062,Cc1ccccc1OCC1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1,0,0.06732187,23582 -174064,COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc(Br)cc1,0,0.44585782,4186 -174075,COc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25243184,12201 -174077,COc1ccc(CN2CCC(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.32379368,8214 -174109,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4C)C3)n2)cc1,0,0.29195216,9829 -174121,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1,0,0.3798923,6045 -174131,CCN1C(=O)CSC1=Nc1cccc(C(=O)O)c1,0,0.09379622,22891 -174134,CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)CC1,0,0.16104877,18872 -174147,CCOc1ccc(N=C2SCC(=O)N2CC)cc1,0,0.23702723,13249 -174153,Cn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.20883608,15299 -174154,Clc1nc(NC2CCCC2)nc(N2CCOCC2)n1,0,0.2601614,11700 -174198,COCCNC(=O)C(OC(=O)c1ccco1)c1ccc(OC)cc1,0,0.119059004,21641 -174199,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1Cl,0,0.3099504,8882 -174207,O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.33743912,7632 -174209,COc1ccc(/C=N/c2nc3ccccc3n2C)c(O)c1,0,0.67611647,909 -174219,CCc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CCCC3,0,0.42345884,4740 -174222,CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.26049945,11678 -174230,O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12,0,0.5572937,2147 -174250,Cc1cccc(C)c1NC(=O)CC(C)c1ccccc1,0,0.2555577,12007 -174251,COc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1,0,0.31288722,8735 -174266,O=c1c2ccccc2ncn1-c1ccc(Br)cc1[N+](=O)[O-],1,0.47206265,3603 -174273,S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.37926918,6067 -174279,COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O,0,0.26094517,11650 -174282,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,0,0.270893,11034 -174301,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1,0,0.14657928,19930 -174303,COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16284926,18752 -174305,CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.23105146,13668 -174312,CC(C)(C)c1ccc(C(=O)n2cnc3ccccc32)cc1,0,0.39506352,5551 -174320,O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.8454859,139 -174355,Cc1csc(NC(=O)c2cccnc2)n1,0,0.25799373,11839 -174356,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2)NC(=O)N1,0,0.21873572,14553 -174358,COc1cccc(CNc2nccs2)c1O,0,0.32512927,8150 -174368,CCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1,0,0.124300554,21355 -174409,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc(Cl)ccc1O,0,0.53862745,2418 -174411,O=C(Cc1cccs1)NCCc1ccc(F)cc1,0,0.14959523,19721 -174429,COP(=O)(OC)C(Nc1ccc(Cl)cc1)c1ccccc1,0,0.39671123,5501 -174454,Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.22601397,14020 -174460,Cc1ccc(C)c(NC(=O)c2cc3ccccc3o2)c1,0,0.538122,2423 -174474,N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1,0,0.4721419,3600 -174482,N#CCSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.55413455,2198 -174490,O=C(O)CSC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.0838343,23200 -174493,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-],0,0.24388847,12751 -174514,COc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.23185684,13617 -174516,OCc1nc2c(ccc3ccccc32)[nH]1,0,0.5539094,2205 -174535,CC(c1ccccc1)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3079206,8979 -174550,Cc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.25815946,11831 -174565,CCCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O,1,0.9303628,31 -174585,COc1cc(OC)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.30305603,9225 -174588,COc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,0,0.45468307,4007 -174591,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2cccc(OC)c2)cc1,0,0.21889427,14544 -174614,Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.581454,1809 -174620,Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1,0,0.23973376,13033 -174626,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1,0,0.101552,22558 -174632,CCOC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.14386158,20087 -174636,CCC(CC)c1nnc(NC(=O)CCc2ccccc2)s1,0,0.2643719,11432 -174663,CC1(C)CC(NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)(C)N1,0,0.3436862,7371 -174671,Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CCCc1ccccc1,0,0.18639083,16965 -174673,CCP(=O)(CC)CCc1ccccc1OCCOc1ccccc1CCP(=O)(CC)CC,0,0.20790118,15379 -174676,COc1cc(OC)cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.37827316,6101 -174689,CC(C)(C)c1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1,0,0.24121459,12932 -174691,O=S(=O)(c1ccccc1F)N1CCc2ccccc2C1,0,0.21501304,14812 -174706,O=C(O)c1ccc(NC(=S)NCc2ccccc2)cc1,0,0.23594645,13328 -174709,O=C(NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(F)cc1,0,0.12819041,21130 -174716,Cc1c(OCC(=O)C(C)(C)C)ccc2c3c(c(=O)oc12)CCCC3,0,0.2642539,11442 -174719,COc1ccc(C(C(=O)NCCC(C)C)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.18271731,17246 -174732,CCCNC(=S)N1CCC(NC(=O)c2ccc(C)cc2)CC1,0,0.29101273,9879 -174739,C=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.29988316,9400 -174751,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1,0,0.20714712,15442 -174753,COCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1,0,0.5582042,2134 -174754,Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1,1,0.536188,2464 -174767,Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2)cc1,0,0.16935381,18259 -174769,CC(C)NC(=O)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1,0,0.12848566,21106 -174777,COc1cc(C(=O)Nc2ccc3c(c2)nc(C)n3C)cc(OC)c1OC,1,0.673313,930 -174782,COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1,0,0.40814355,5143 -174789,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.19320145,16459 -174795,CC1CCCN(C(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)C1,0,0.042973444,23813 -174798,COc1ccc(CN2C(=O)COc3ccccc32)cc1,0,0.35984528,6750 -174814,C#Cc1cccc(NC(=O)Cc2cccs2)c1,0,0.21693796,14668 -174818,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.17729723,17646 -174834,CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1,0,0.36840776,6453 -174840,Nc1nc2ccccc2n1CCOc1ccc(F)cc1,0,0.443238,4257 -174875,Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17148152,18108 -174876,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.17906654,17513 -174887,COc1ccc(-c2csc3ncnc(NCCCO)c23)cc1,0,0.50506043,3000 -174888,COc1ccc(-c2csc(NC(=O)c3c(OC)cccc3OC)n2)cc1,0,0.5305973,2561 -174905,COc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.16850683,18328 -174912,CCc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.14267586,20166 -174913,CCOC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.42394584,4724 -174917,O=C(O)c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.28054443,10462 -174921,COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC,0,0.26888084,11150 -174923,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Cl)c1Cl,0,0.19564342,16291 -174959,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.24310513,12803 -174961,N#Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.171377,18115 -174969,C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1,0,0.32680953,8082 -174976,COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1,0,0.6606513,1031 -174983,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)cc1,0,0.20074634,15900 -174997,COc1ccc(CN2C3CCC2CC(NC(=O)c2cccc(F)c2)C3)cc1,0,0.2501462,12344 -175033,COc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1OC,0,0.2505392,12309 -175039,CCOCCCn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.23526366,13385 -175043,COc1ccc(CNc2nc3ccccc3n2C(C)C)cc1,0,0.34760547,7208 -175048,COc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.27834767,10587 -175054,CCOc1ccc(OCCn2c(SCC(=O)O)nc3ccccc32)cc1,0,0.22562453,14044 -175058,Cc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O,0,0.3097298,8892 -175063,COc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,0,0.13348198,20770 -175077,COc1ccccc1N1C(=O)CSC1=S,0,0.29972705,9411 -175100,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.17158496,18096 -175112,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.27262217,10933 -175119,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10627016,22359 -175129,COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,0,0.44678813,4167 -175133,COc1ccc(C2=NN(c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)cc1,1,0.8722521,98 -175149,CCC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2C)cc1,0,0.3233618,8234 -175160,CN1CCN(S(=O)(=O)c2ccc(Br)c3ccccc23)CC1,0,0.27604434,10719 -175176,CC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.06831785,23565 -175199,Cc1ccc(-c2nc3ncccc3o2)cc1N,0,0.34344178,7382 -175205,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.27806067,10607 -175211,CCOCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27863705,10564 -175233,COc1cccc(C(=O)Nc2cc(NC(=O)c3cccs3)ccc2C)c1OC,0,0.44315732,4259 -175250,Cc1ccccc1NC(=O)CCN1CCN(CCO)CC1,0,0.1544192,19370 -175264,CCCOc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O,0,0.54192233,2373 -175270,COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.86845577,101 -175273,CCN(CC)CCn1c(NC(=O)c2ccccc2O)nc2ccccc21,0,0.6313287,1283 -175285,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1,0,0.13777202,20480 -175296,C=CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21,0,0.5432265,2346 -175318,CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O,0,0.22299914,14227 -175321,Cc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.5716864,1928 -175334,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1OC,0,0.20043497,15933 -175339,CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,0,0.17613345,17735 -175343,Oc1ccccc1-c1cc(-c2ccc(F)cc2)n[nH]1,0,0.59463054,1667 -175363,CCOCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3196311,8402 -175365,C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.35172778,7066 -175376,COc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O,0,0.39393544,5594 -175377,CCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.1441795,20071 -175378,O=C(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1,0,0.30395314,9176 -175390,Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.15584575,19239 -175400,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl,0,0.18312533,17221 -175402,CCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.19444211,16370 -175409,C=CCn1c(COc2ccccc2OC)nc2ccccc21,0,0.38636875,5835 -175418,C=CCc1c(C)nc(SCc2ccccc2)[nH]c1=O,0,0.17882052,17535 -175433,CC(=O)Nc1cc2nc(C)n(Cc3ccc([N+](=O)[O-])cc3)c2nc1C,0,0.28873727,10007 -175445,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,0,0.47176912,3616 -175449,COc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1O,0,0.32898167,7988 -175462,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.23568688,13351 -175466,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)c1ccc(Cl)cc1,0,0.5772243,1859 -175475,CC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1,0,0.28956696,9963 -175507,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1,0,0.36053178,6722 -175514,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.42785716,4617 -175543,Cc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCS(=O)(=O)[O-],0,0.53376305,2507 -175547,Cc1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.19830549,16101 -175551,COc1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1,0,0.3269409,8075 -175558,Cc1cc(C)c(C#N)c(Nc2ccc(F)cc2)n1,0,0.5277612,2609 -175566,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.13178392,20897 -175575,Cc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C,0,0.31079197,8842 -175577,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.26750624,11247 -175593,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl,0,0.44828412,4142 -175596,COc1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1,0,0.18775217,16862 -175608,Nc1cc(N)nc(SCc2ccc(Cl)cc2)n1,0,0.3490006,7157 -175611,C/C(Cl)=C/Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,0,0.7578648,415 -175612,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.6993261,751 -175617,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1O,0,0.37800008,6109 -175621,OC(c1nc2ccccc2[nH]1)C(O)c1nc2ccccc2[nH]1,0,0.6999551,744 -175637,CC(NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1,0,0.19634183,16240 -175638,COC(=O)C1(C)NC(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.25042638,12317 -175643,CCCN1C2CCCC1CC(NC(=O)c1ccc(Br)cc1)C2,0,0.24003693,13017 -175701,CC1=C(C(=O)OC(C)C)C(c2ccc(O)cc2)NC(=O)N1,0,0.28624988,10150 -175725,CC(=O)Nc1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1,0,0.45021844,4096 -175747,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)on2)c1,0,0.18522534,17054 -175783,CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.338066,7611 -175791,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)n1,0,0.37532726,6200 -175793,O=C(N/N=C/c1ccccc1C(=O)O)c1ccncc1,0,0.23460385,13436 -175812,COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.45700046,3946 -175813,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1cccc(F)c1,0,0.23705086,13248 -175819,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.14491604,20026 -175827,COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.16486035,18615 -175832,Cc1ccc(Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.26270297,11546 -175840,CN1C(=O)CSC1=Nc1cccc(Cl)c1,0,0.2282671,13865 -175858,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1OC,0,0.18179248,17309 -175871,Cc1ccc(NC(=O)c2cnccn2)cc1C,0,0.29182312,9835 -175887,CCOC(=O)CN1C(=O)N(CC(=O)OCC)C(c2ccccc2)(c2ccccc2)C1=O,0,0.18282497,17241 -175889,CCC(=O)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.34923145,7146 -175892,CCC(C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.18840022,16816 -175898,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.28497127,10218 -175917,CCc1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.23180263,13620 -175927,Cc1c(NS(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.29552585,9649 -175943,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1,0,0.1421511,20203 -175970,COc1ccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)cc1,0,0.7404607,504 -176023,COc1ccc(NC(=O)CN2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1,0,0.1584633,19054 -176049,O=C(O)c1ccccc1C(=O)NCCCn1ccnc1,0,0.09124094,22973 -176059,O=C(/C=C/c1ccccc1Cl)NCCCn1ccnc1,0,0.39091593,5683 -176096,O=C(NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc(O)c1,0,0.66557753,992 -176121,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccccc1,0,0.3356022,7711 -176136,COc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1,0,0.13921213,20390 -176142,CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.20780192,15392 -176225,O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12,0,0.3290537,7986 -176231,CCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.15004072,19680 -176238,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1,0,0.24387234,12752 -176244,CCN(CC)C(=O)CN1C(=O)c2cccc3cccc1c23,0,0.22050045,14416 -176250,COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,0,0.71092105,676 -176259,O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1,0,0.56498516,2038 -176287,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(Cl)cc21,0,0.4215703,4799 -176290,COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O,0,0.50487,3005 -176295,COc1nnc(-c2ccc(C)c(S(=O)(=O)NC(C)(C)CO)c2)c2ccccc12,0,0.32427347,8190 -176298,CCOCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O,0,0.2267791,13961 -176322,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1[N+](=O)[O-],0,0.3638576,6608 -176345,NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2,0,0.7553101,429 -176358,CCc1nccn1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.26414865,11451 -176360,O=C(O)c1ccccc1NC(=O)c1cc2ccccc2oc1=O,0,0.22918078,13802 -176364,O=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.50541604,2994 -176365,O=c1[nH]c(/C=C\c2ccccc2F)nc(O)c1[N+](=O)[O-],0,0.6698337,969 -176375,O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)c3cccc1c23,0,0.31249303,8762 -176380,O=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)cc3)cc([N+](=O)[O-])c2)cc1,0,0.38750893,5787 -176385,NC(=Nc1ccc(Br)cc1)c1ccccc1,0,0.406576,5190 -176388,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.33857778,7597 -176402,O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccccc2)s1,0,0.30071226,9352 -176404,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)O,0,0.078262426,23357 -176425,CS(=O)(=O)N1c2ccccc2[C@]2([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@@H]3N(S(C)(=O)=O)c3ccccc34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]12,0,0.20232855,15799 -176431,Cc1nc(N)c2c(Cc3cccc4ccccc34)nn(C(C)(C)C)c2n1,0,0.6980824,758 -176443,CC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.5494101,2268 -176485,Cc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1,0,0.43330935,4497 -176492,COc1ccccc1Nc1nc(N2CCCC2)nc(N2CCOCC2)n1,0,0.39219078,5655 -176507,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.37433094,6229 -176520,c1ccc(Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1,0,0.34133574,7468 -176541,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(O)CC3)ccc21,0,0.36666423,6519 -176543,COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1,0,0.80341285,240 -176545,O=C1NC(O)(c2ccccc2)Oc2ccccc21,0,0.5422609,2365 -176553,O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.5708358,1941 -176556,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.23776239,13188 -176570,O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3861197,5839 -176628,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.23125072,13650 -176635,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.37104833,6358 -176650,COc1cccc(C2=CC(=O)CCC2)c1OC,0,0.39222547,5653 -176652,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.12613763,21250 -176656,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.3017371,9296 -176687,O=C1C=C(N2CCOCC2)CCC1,0,0.16779716,18375 -176699,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c12,0,0.3924346,5645 -176728,N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Br)cc1,1,0.7950793,270 -176738,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(O)ccc2o1,0,0.53551036,2481 -176753,CCOC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1,0,0.3991038,5424 -176763,COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl,1,0.754192,437 -176774,CC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0,0.32597354,8120 -176788,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1,0,0.22374366,14185 -176798,O=[N+]([O-])c1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.28575224,10173 -176800,Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C,0,0.4663194,3734 -176804,O=C1C2CCCN2C(=S)N1c1ccccc1,0,0.20558581,15554 -176814,Cc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.4043468,5252 -176828,O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.19670811,16212 -176834,CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O,0,0.8148901,215 -176839,O=C(O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C1CCCCC1,0,0.13725904,20519 -176843,CCOCCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.2897901,9947 -176860,Cc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1,0,0.6094511,1520 -176878,CCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27863705,10565 -176895,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1,0,0.23905332,13080 -176902,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(Cl)cc1,0,0.20865917,15316 -176911,COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccc(Br)cc23)cc(OC)c1OC,0,0.46380392,3786 -176950,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.15236083,19521 -177023,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C,0,0.2803052,10472 -177037,COc1ccc(OC)c(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.19994646,15984 -177050,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.18744546,16886 -177051,CCCCn1nc(NC(=O)CC(C)C)c2cc3cc(OC)ccc3nc21,1,0.84123474,146 -177055,CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)ccc1C,0,0.3463759,7264 -177056,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(Cl)c(C(=O)O)c1,0,0.21016587,15195 -177065,O=C(Cc1ccccc1)NCCc1cnc[nH]1,0,0.18257844,17256 -177066,Cc1c(C)c2c(OCC(=O)NCC(=O)NCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.119660586,21610 -177077,COc1ccc(C2CC(=O)NC(=O)C2)cc1,0,0.2935969,9748 -177086,COc1ccc(-c2coc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1,0,0.48711327,3319 -177090,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.29336286,9768 -177101,Cc1cccc2c(SCC(N)=O)nc(-c3ccccc3)nc12,0,0.3043008,9162 -177110,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1O,0,0.4174251,4908 -177129,CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O,0,0.69531757,778 -177130,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.3866462,5824 -177163,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCCC(C)C)S(=O)(=O)c2ccccc21,0,0.21668997,14688 -177172,FC(F)(F)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.13623181,20585 -177180,O=C(Cn1cncn1)c1ccccc1Br,0,0.24328156,12791 -177246,COc1ccccc1CN1[C@@H](CC(=O)O)c2ccccc2S1(=O)=O,0,0.18580084,17009 -177252,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.27470583,10806 -177253,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.27250817,10938 -177291,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.1935572,16436 -177302,CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1,0,0.38216186,5962 -177306,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.26893702,11146 -177311,Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O,0,0.8063567,235 -177358,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.42633975,4660 -177362,CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.42486128,4693 -177365,Nc1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2(O)C(F)(F)F)cc1,0,0.49525586,3173 -177373,CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.17986941,17453 -177380,CCN1CCN(c2nc(Nc3cccc(OC)c3)nc(N)c2[N+](=O)[O-])CC1,1,0.37543154,6197 -177382,CC(C)(C)OC(=O)NN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.20589247,15528 -177393,COc1ccc(O)c(-c2cc(-c3ccc(F)cc3)n[nH]2)c1,0,0.6850275,844 -177395,COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.12092969,21547 -177397,C=CCn1c(C)c(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.4745711,3551 -177408,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N,0,0.60363925,1584 -177418,COc1cc(/C=C2\N=C(C)OC2=O)cc(Cl)c1OC(C)=O,0,0.64767545,1145 -177440,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.33337468,7806 -177443,COc1ccc([C@H]2/C=C\CN(C(=O)CC(C)(C)C)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.21747972,14635 -177445,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.33585304,7704 -177470,Cc1ccc(CN2[C@@H](CC(C)C)COCCS2(=O)=O)cc1,0,0.16379975,18684 -177477,Cc1nc2nc(-c3ccc(F)cc3)cn2nc1C,0,0.55901843,2113 -177482,NC(=O)C1CC12c1ccccc1-c1ccccc12,0,0.45500585,4000 -177484,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1[N+](=O)[O-],0,0.31684712,8533 -177499,O=[N+]([O-])c1cccc(CN2[C@@H](Cc3ccccc3)COCCS2(=O)=O)c1,0,0.20190464,15832 -177503,Cc1ccc(-c2[nH]ncc2C(=O)c2cccc(F)c2)c(O)c1,0,0.65734434,1061 -177505,Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.56386113,2044 -177506,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C,0,0.38970086,5712 -177513,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3,0,0.42744604,4629 -177522,COc1cc(/C=N/Nc2cc(C)nc(N)n2)ccc1O,0,0.6161118,1446 -177542,CCNc1nc(NCC)nc(N/N=C/c2ccccc2)n1,0,0.45650887,3963 -177554,COC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.48376143,3387 -177555,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccc(Cl)c1Cl,0,0.17813547,17578 -177561,CC(NCC(O)COc1ccccc1)C1COc2ccccc2O1,0,0.21614617,14739 -177566,CCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.30099335,9333 -177570,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c12,0,0.40891355,5121 -177581,CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.1325984,20840 -177582,CCN1CCc2[nH]c3ccccc3c2C1,0,0.33997142,7527 -177587,COC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.18211436,17284 -177588,C=C(C)[C@@H]1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1,0,0.2530148,12156 -177594,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)cc1OC,0,0.2504939,12313 -177601,COc1cccc(Oc2nc(-c3ccccc3O)nc3ccccc23)c1,0,0.67024577,963 -177603,Cc1cccc2cc3c(NC(=O)C(C)(C)C)nn(CC(C)C)c3nc12,1,0.82773024,178 -177607,O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1,0,0.6589252,1043 -177634,COc1ccc(CC(=O)N/N=C/c2ccc(Cl)s2)cc1OC,0,0.61740524,1433 -177636,COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O,0,0.43779045,4392 -177645,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.4502187,4095 -177661,COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.5741211,1901 -177670,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Br)s1,0,0.31568247,8591 -177680,COc1ccc(/C=N/N=C/c2ccc(OC)cc2)cc1,0,0.71228904,666 -177696,Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.3648066,6574 -177713,Cc1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.43748936,4407 -177726,COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1,0,0.42635068,4659 -177755,Cc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)O)cc1,0,0.35940817,6771 -177762,COc1ccc(C(O)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1,0,0.28768998,10061 -177765,CC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.3246254,8176 -177772,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1,0,0.11552564,21861 -177782,Cc1cc(C)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1,0,0.9389669,24 -177793,CN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2026755,15770 -177794,Cc1cccnc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.14948605,19726 -177801,CC(C)CC(NC(=O)C1CCCN1C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O,0,0.04910156,23780 -177805,COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3C(O)C2C(C)C)cc(OC)c1OC,0,0.3521273,7044 -177808,O=c1c(-c2ccccc2Cl)coc2c(CN3CCCCC3)c(O)ccc12,0,0.5027767,3034 -177823,CCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.35324043,6997 -177840,O=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F,0,0.27824596,10598 -177848,COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O,0,0.13415489,20721 -177892,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3Br)ccc12,0,0.28297126,10330 -177959,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.29590625,9633 -177991,COc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1,0,0.69758636,761 -177998,CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.55242795,2222 -178002,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1,0,0.21606572,14745 -178020,CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.22639303,13989 -178031,Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1,0,0.13340466,20779 -178034,CC(C)C(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.5231708,2688 -178038,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)C(C)C,0,0.26320836,11515 -178039,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)CN1CCO,0,0.13627766,20583 -178046,OC(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1,0,0.26606768,11323 -178058,Cc1nc(Nc2ccc(Cl)cc2)c2oc3ccccc3c2n1,0,0.71601826,640 -178062,CCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.22061242,14406 -178064,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCC(C)C2)c1O,0,0.5416504,2377 -178067,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.29255417,9800 -178088,COc1ccc(CC(C)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.17724267,17651 -178107,COc1ccccc1-c1cn[nH]c1-c1ccc(O)cc1O,0,0.67533374,914 -178120,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.13403152,20731 -178134,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,0,0.50721854,2956 -178136,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.29848754,9488 -178151,COc1ccccc1-n1c(-c2ccccc2Cl)nc2ccccc2c1=O,0,0.63381237,1258 -178154,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.41968024,4848 -178186,Cc1cccc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.24940962,12403 -178187,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N23)c1,0,0.21345232,14929 -178198,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,0,0.08774201,23085 -178205,COc1ccc(-c2cn[nH]c2-c2ccc(O)cc2O)cc1,0,0.6979068,759 -178217,Cc1oc2cc3oc(=O)c(CCC(=O)NCCC(=O)O)c(C)c3cc2c1C,0,0.22298656,14229 -178227,Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23438805,13446 -178229,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1F,0,0.13886026,20419 -178237,CCOC(=O)CNC(=O)C1(/C=C/c2ccccc2)CC(=O)N1c1ccc(OC)cc1,0,0.3248713,8161 -178242,CC(C)(C)Nc1nc(-c2ccccn2)nc2ccccc12,0,0.630836,1289 -178261,O=CNCCCc1nc2ccccc2n1CCc1ccccc1,0,0.5761166,1870 -178278,Cc1c(C)n(CCN(C)C)c2ncnc(NCc3ccccc3)c12,0,0.59008265,1717 -178289,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1,1,0.8551728,126 -178291,Cc1c(CC(=O)NCC(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.23572426,13347 -178304,COC(C[C@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.17150778,18105 -178308,COc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.6498341,1126 -178314,CC(C)C(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.22504598,14084 -178329,CSc1nccc(N/N=C/c2ccccc2)n1,0,0.22782779,13894 -178356,CCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.14933525,19738 -178366,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc(F)c2)=NO1,0,0.4338921,4476 -178371,COc1ccccc1-c1c(C)oc2c(CN3CCCCC3C)c(O)ccc2c1=O,0,0.53785676,2432 -178405,CN(C)c1cccc2c(S(=O)(=O)N3CCCC3)cccc12,0,0.222821,14245 -178437,COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3OC)s2)cc1,0,0.31342432,8709 -178454,Cc1ncc([N+](=O)[O-])n1CCN1C(=O)c2ccccc2C1=O,0,0.2448524,12694 -178456,CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.101250365,22570 -178468,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=NCCN1CCNCC1,0,0.17933084,17498 -178484,COc1ccc(Br)cc1/C=N/n1nnnc1N,0,0.40112406,5366 -178491,COC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC,0,0.38006592,6039 -178511,CC(=O)N1CCN(CCN=Cc2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)CC1,0,0.05975533,23698 -178535,C=CCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.1753175,17787 -178544,COc1cc2c(cc1OC)/C(=C/C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NCC2,0,0.6890176,816 -178563,COc1ccc2c(/C=N/Nc3ccc(C(=O)O)cc3)c[nH]c2c1,0,0.77057415,364 -178570,CCOc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.6269652,1328 -178600,CCN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O,0,0.1896836,16734 -178607,Nc1nc(SCc2cccc([N+](=O)[O-])c2)n[nH]1,0,0.29670972,9586 -178629,C[C@@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,0,0.72010535,610 -178632,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2F)c1=O)CCCC3,0,0.23265937,13565 -178637,COc1ccccc1Nc1ncnc2c1c(C)c(C)n2CCO,0,0.5332118,2520 -178645,Cc1ccc(-n2c(C)c(C)c3c(NCCN(C)C)ncnc32)cc1,0,0.49050233,3251 -178673,COc1cc2c(cc1OC)C(C)N(C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)CC2,0,0.2706578,11047 -178674,COc1ccccc1C(=O)Nc1cc(-c2ccc(C)cc2)no1,0,0.4955428,3167 -178694,CCC(C)(CC(=O)Nc1nccs1)c1ccccc1,0,0.26567906,11347 -178698,COc1ccc(OC)c(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)c1,0,0.35458532,6951 -178723,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(F)cc1,0,0.67507684,916 -178727,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCCCC(=O)O)c12)OC(C)(C)CC3,0,0.07387727,23452 -178735,COc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2,0,0.5512373,2240 -178746,O=C(Oc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.21814612,14586 -178758,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(Cl)c3)ccc12,0,0.20136233,15854 -178762,CNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2c(C)cccn2c1=O,0,0.7114834,673 -178766,COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1OC,0,0.57539344,1877 -178778,Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1,0,0.2493366,12405 -178794,COC(=O)[C@@H]1C[C@@]2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)OC,0,0.29941994,9427 -178799,O=C(N[C@H](CO)Cc1ccccc1)c1ccco1,0,0.27106512,11023 -178806,C=CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCC=C,0,0.14842802,19810 -178826,COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.3588101,6794 -178876,COc1ccc2cc(C(=O)NCC3CCCO3)[nH]c2c1,0,0.2712509,11011 -178877,COc1cc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c(OC)c1OC,0,0.44668093,4168 -178908,COc1cccc(-c2nc(NC3CCCC3)c3ccccc3n2)c1O,0,0.69898325,752 -178913,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)ccc1O,0,0.6065185,1551 -178919,O=C(O)C1Nc2c(C(F)(F)F)ccc(Cl)c2C2C=CCC12,0,0.26342478,11500 -178924,O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.2731104,10895 -178940,Cc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.3399218,7530 -178943,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccccc3OC)cc12,0,0.27606815,10716 -178949,CCCc1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1,0,0.12875985,21088 -178955,Cc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.20087576,15890 -178958,COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(OC)c(O)c3)cc2c1,1,0.7631719,392 -178969,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1,0,0.12596655,21265 -178971,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.16640341,18491 -178977,C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cc(OC)c(OC)c(OC)c3)N2C1=S,0,0.43104118,4539 -178982,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.31215099,8778 -178985,COC(=O)c1ccc(C2=NOC(C)(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1,0,0.3642361,6594 -179006,CCCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.19570537,16285 -179013,COc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1,0,0.7876689,300 -179025,COCCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.116267174,21812 -179046,COc1cc2[nH]c(C(=O)NCC3CCCO3)cc2c(OC)c1OC,0,0.32202968,8284 -179049,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.1316205,20905 -179065,CC(=O)Nc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1,0,0.17564069,17769 -179079,COCCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.13628335,20581 -179119,CCCCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.16557714,18563 -179129,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CCO)c3c2)cc1,1,0.52675974,2624 -179141,CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.14074656,20294 -179155,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccccc3F)cc12,0,0.2439194,12749 -179159,COc1cc2[nH]c(C(=O)N3CC(C)OC(C)C3)cc2c(OC)c1OC,0,0.44354764,4249 -179160,COc1cc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(C)c2c(OC)c1OC,0,0.29739696,9562 -179193,CC(=O)c1ccc(N2CC2c2ccncc2)cc1,0,0.19487637,16337 -179197,CS(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.48356605,3391 -179207,N#CCc1ccc(Oc2ncccn2)cc1,0,0.19086114,16654 -179229,CC(C)N=C(Nc1cccnc1)c1ccccc1,0,0.27148092,11001 -179230,CC(=O)Nc1ccc(/C=C/c2nc3ccccc3o2)cc1,0,0.8102505,227 -179238,CCCCC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.22771488,13901 -179242,CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)c(Cl)c1,0,0.21176851,15041 -179270,COc1ccc(NC(=O)CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.3450536,7323 -179272,O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cs1,0,0.16010179,18945 -179276,O=C(O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1,0,0.22717717,13937 -179280,O=C(Cc1ccccc1)N/N=C/c1cccnc1,0,0.3584376,6805 -179293,O=C(CN1CCOCC1)Nc1nc(-c2ccccc2Cl)cs1,0,0.18436675,17122 -179301,CN(C)C(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)c[nH]1,0,0.32609698,8111 -179312,CCOC(=O)N1CCN(c2nc3ccc(C)cc3n3cnnc23)CC1,0,0.17762837,17616 -179327,Clc1ccc(N2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.1588187,19039 -179328,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)Nc1ccccc1O,0,0.35353917,6988 -179335,COc1ccc(-n2nc3c(c2NC(C)=O)CS(=O)(=O)C3)cc1,0,0.17140977,18111 -179351,CCOC(=O)CSc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-],0,0.26031318,11694 -179358,CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12,0,0.5549212,2182 -179387,Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1,0,0.56178087,2076 -179388,O=C(O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.16505018,18601 -179394,Cn1cc(CCCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.20258619,15780 -179396,CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.47954845,3471 -179398,O=C(c1ccccc1Br)N1CCN(c2ncccn2)CC1,0,0.22163172,14335 -179410,CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC,0,0.12425511,21359 -179415,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.27691415,10673 -179428,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)C1,0,0.3286377,8000 -179455,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)CC2)cc1,0,0.4815244,3432 -179457,CN1CCN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)CC1,0,0.3175639,8497 -179464,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)cc1F,0,0.191281,16625 -179477,Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.5794239,1834 -179488,Cc1ccc2oc(C(=O)NCc3ccccc3)cc(=O)c2c1,0,0.26505044,11383 -179507,CCCSCCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.14629416,19949 -179518,O=C(NCc1ccccc1)N1CCOc2ccccc21,0,0.20389622,15678 -179528,Fc1cccc(Cl)c1Cn1ncc2ccccc21,0,0.7466913,471 -179538,CCN(CC)CCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.27442488,10822 -179540,CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)CC(C)(C)Sc2ccccc21,0,0.27406612,10840 -179571,Cc1ccccc1CN1CCC(CNC(=O)Nc2ccc(F)cc2F)CC1,0,0.1939941,16402 -179588,COCCNc1ncnc2c1nc1n2CCCC1,0,0.21845734,14567 -179604,COc1cc2c(cc1OC)CC(C(=O)NCc1ccccc1)NC2,0,0.36977646,6402 -179606,COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.3685276,6444 -179636,Cc1ccc(N2CCN(/N=C/c3cccnc3)CC2)cc1,0,0.14738324,19880 -179678,CSc1ncc(C(=O)Nc2ccc(C(C)=O)cc2)c(C)n1,0,0.24303326,12808 -179680,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1,0,0.3069556,9028 -179681,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)C1,0,0.29077974,9889 -179683,CN(CCO)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.3169691,8526 -179685,CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1,0,0.6178537,1427 -179688,O=[N+]([O-])c1cccc(NN=Nc2ccccc2)c1,0,0.2663807,11302 -179689,O=C(c1cc2ccccc2cc1O)N1CCCC1,0,0.4777929,3506 -179690,Cc1nnc(C)c2c(C)n(-c3ccc(Cl)c(N)c3)c(C)c12,0,0.5468306,2302 -179699,COC(=O)C1CN(C(=O)COc2ccccc2)c2ccccc2O1,0,0.15324003,19462 -179701,COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.45662904,3957 -179710,Cc1n[nH]c(=O)c2c1nnn2Cc1ccccc1Cl,0,0.158163,19078 -179714,COc1cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)ccc1Br,0,0.38975462,5709 -179729,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1)OC,0,0.22795728,13886 -179742,COc1ccc(-n2c(/C=C/c3cccc(F)c3)nc3ccccc3c2=O)c(OC)c1,0,0.7658563,382 -179746,CCOCCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.4902106,3258 -179773,Cc1ccc(CNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1,0,0.3407619,7495 -179785,COc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)cc1OC,0,0.7481426,463 -179805,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1)OC,0,0.27090508,11031 -179821,COc1ccc(CC(=O)Nc2ccccc2NC(=O)Cc2ccc(OC)cc2)cc1,0,0.38641414,5834 -179835,CCOc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1,0,0.10113918,22575 -179838,CCCNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O,0,0.19128919,16622 -179846,CSc1ncc(Cl)c(C(=O)Nc2c(C)cccc2C)n1,0,0.3982027,5455 -179872,COC(=O)C(NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C)C(C)C,0,0.17289749,17988 -179876,CC(CNC(=O)CN1C(=O)CCSc2ccccc21)c1ccccc1,0,0.08415861,23188 -179885,CCc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.26115775,11644 -179905,CCOC(=O)CSc1ccc(C(=O)NCCCN2CCOCC2)cc1[N+](=O)[O-],0,0.19226483,16548 -179957,C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.43568784,4444 -179970,CN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.30695847,9027 -179985,CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.6504347,1120 -179989,COc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1,0,0.5810519,1812 -180000,CC(=O)c1cccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,0,0.09491766,22843 -180018,Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3Cl)c2n1,0,0.55003697,2258 -180026,COc1cc(OC)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(C)c2c1,0,0.31499383,8618 -180027,Cc1c(C)n(CCCN(C)C)c2ncnc(Nc3ccc(F)cc3)c12,0,0.53505313,2483 -180028,C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,0,0.6120551,1498 -180042,CCCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C,0,0.3623288,6660 -180057,COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1,0,0.60464317,1574 -180060,CCn1cc(C(=O)NCCC(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.19289267,16485 -180063,CCC(C)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3,0,0.22091344,14383 -180066,COc1ccc(-c2nc3c(s2)CN(S(C)(=O)=O)CC3)cc1OC,0,0.38914526,5727 -180070,Cc1ccc(-c2c(C)nn3c(N4CCOCC4)cc(C)nc23)cc1,0,0.5671978,1994 -180072,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.13563149,20618 -180078,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC,0,0.07879854,23342 -180090,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.36380026,6609 -180118,Cc1c(C)c2c(OCC(=O)NCCCO)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.21107078,15101 -180129,COc1ccc(N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1,0,0.5871873,1754 -180142,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCOC)c(=O)c2cc3c(cc21)OCO3,0,0.16912457,18278 -180175,COCCCNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O,0,0.28884506,9999 -180199,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OCC,0,0.27059174,11055 -180201,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1,0,0.17361754,17926 -180202,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.41751888,4905 -180206,Fc1ccc(CNCc2ccco2)cc1,0,0.26083216,11654 -180222,CC(=O)NN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=S,0,0.5183527,2761 -180229,COc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.3672171,6495 -180230,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12,0,0.31488624,8627 -180262,O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,0,0.5801252,1824 -180285,Cc1cc(N)ccc1NC(=O)CN1CCCC1,0,0.14628333,19950 -180293,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.26196787,11593 -180296,Cc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1,0,0.39703855,5491 -180298,Cc1ccc(C)c(-c2csc(Nc3ncccn3)n2)c1,0,0.4878454,3304 -180340,CC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.22660375,13972 -180441,COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1O,0,0.7804843,325 -180457,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.27568737,10740 -180466,O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.25332803,12141 -180482,CC(=O)c1sc(NC(=O)c2cccs2)nc1C,0,0.34094593,7491 -180494,Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.15369542,19421 -180507,CN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O,0,0.1346338,20690 -180541,COc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.22489387,14094 -180546,COC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.3659281,6547 -180573,CCn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.7165822,637 -180590,CCCNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.42484385,4695 -180603,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCN(C)C)n1,0,0.40832558,5135 -180628,Cc1nnsc1S(=O)(=O)c1ccccc1,0,0.2904283,9911 -180632,OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1,0,0.39443076,5577 -180654,CCOC(=O)c1cnc2c(OC)cccc2c1Oc1ccccc1,0,0.609502,1517 -180668,O=C1CCN(Cc2ccc(Cl)cc2)N1,0,0.28424618,10264 -180679,CN(C)/C=C/C(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1,0,0.8342667,163 -180685,O=C(CCl)Nc1cccc(Oc2cnccn2)c1,0,0.88028085,83 -180714,C#CCn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.26300636,11530 -180717,CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.26179302,11607 -180731,COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccsc3C(=O)O)cc2)cc1,0,0.25030333,12326 -180737,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1cccc(Cl)c1,0,0.5429552,2353 -180752,CC(C(=O)NCCS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21625648,14724 -180764,COC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.31424558,8666 -180784,Cc1snc(SCc2c(F)cccc2Cl)c1C#N,0,0.36599553,6544 -180802,COC(=O)C(COC(=O)c1c(F)cccc1F)NC(=O)c1c(F)cccc1F,0,0.13542993,20627 -180803,O=[N+]([O-])c1ccc(CCn2ccnc2)cc1,0,0.3026941,9247 -180836,CC1COc2ccccc2N1C(=O)c1ccccc1Cl,0,0.33719045,7644 -180838,N#Cc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.2382856,13153 -180845,COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2)n1,0,0.6346676,1247 -180847,N#CC(CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.22195937,14309 -180860,O=[N+]([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1,0,0.41125846,5069 -180867,Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(=O)[nH]1,0,0.45671466,3953 -180887,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2Cl)cc1,0,0.25713196,11892 -180903,CC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.23341255,13503 -180908,O=S(=O)(NOCc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.26192456,11596 -180912,N#CCN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O,0,0.23340937,13504 -180913,Cn1c(O)c(N=Nc2ccccc2)c2ccccc21,0,0.5434147,2342 -180914,Fc1ccc(OCc2cc(-c3ccccc3)no2)cc1,0,0.45304468,4042 -180922,Fc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1,0,0.4721615,3599 -180923,O=C1c2ccsc2SCCN1Cc1ccc(F)cc1,0,0.19835141,16098 -180926,CCCNC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.26050973,11676 -180938,Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2)cc1,0,0.20563266,15553 -180950,Cc1ccc(-c2cc3ccccc3nc2N)cc1,0,0.64961994,1130 -180966,COC(=O)C(C)Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.45875576,3904 -180988,Fc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1,0,0.59191686,1697 -180995,COC(=O)c1nn(-c2ccc(OC)cc2)ccc1=O,0,0.2653985,11364 -181005,O=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F,0,0.32157287,8306 -181011,COc1cc2ncnc(Nc3ccc4c(c3)OCO4)c2cc1OC,0,0.60687697,1547 -181037,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.15272142,19499 -181045,O=C(CC(=O)Nc1cccnc1)Nc1cccnc1,0,0.17700946,17675 -181046,COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1,1,0.433712,4480 -181049,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1,0,0.41675425,4928 -181061,O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)nc1,0,0.41624925,4941 -181066,NC(=O)CN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O,0,0.08928684,23029 -181072,N#Cc1ccc(NCc2ccccc2N2CCC(CO)CC2)c([N+](=O)[O-])c1,0,0.40775698,5152 -181083,Cc1cc(O)c(C2(O)C(=O)Nc3ccccc32)cc1C,0,0.6068372,1548 -181100,O=S(=O)(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1,0,0.1268484,21213 -181104,O=C(NCC(O)c1ccc2ccccc2c1)c1c(F)cccc1F,0,0.37436703,6228 -181138,Cc1ccc(Sc2cnccc2C#N)cc1,0,0.38154423,5984 -181144,N#Cc1ccncc1Sc1ccc(Cl)cc1,0,0.39830586,5449 -181147,COC(OC)C1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.60704494,1545 -181161,COc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,0,0.3540562,6970 -181172,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OC(F)(F)F)cc1,0,0.18841445,16815 -181173,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1,0,0.16429923,18659 -181174,CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1,0,0.17043132,18183 -181180,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.17937955,17492 -181189,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,0,0.19370918,16423 -181210,Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(Cl)n1,0,0.5175332,2776 -181248,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.39131033,5677 -181256,O=C(NCCCn1ccnc1)c1ccc(C(F)(F)F)cc1,0,0.24275784,12831 -181260,CCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1C(=O)O,0,0.114856616,21895 -181274,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1,0,0.17890354,17526 -181298,N#Cc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.18766832,16869 -181301,COc1ccc(-c2nc3ncccc3n2O)cc1,0,0.50829583,2937 -181305,Cc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1,0,0.5000355,3083 -181309,COn1c(-c2ccc(Cl)cc2)nc2ncccc21,0,0.52481693,2661 -181311,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1,0,0.32104194,8327 -181353,Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)O,0,0.19000795,16710 -181357,C=CCSc1nc2ccccc2n2cnnc12,0,0.23610063,13315 -181361,COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1,0,0.6779297,898 -181373,Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1,0,0.42661437,4646 -181386,COc1ccc(CS(=O)(=O)CC(C)(O)c2ccccc2)cc1,0,0.20466436,15627 -181388,CN1CCN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC1,0,0.2712016,11014 -181391,Cc1ccc(CN2CCC(=O)N2)cc1,0,0.22987531,13749 -181397,Cc1nc2c(-c3ccc(Cl)cc3)cnn2c(N)c1-c1ccc(F)cc1,0,0.766492,379 -181401,O=[N+]([O-])c1ccc(-n2cc(-c3ccccc3)nn2)cc1,0,0.3874596,5789 -181408,CC(O)c1ccc(OCCN(C)c2ccccn2)cc1,0,0.18214417,17281 -181411,CCNC(=O)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2396049,13045 -181413,CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.23945074,13058 -181422,OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.3456223,7291 -181423,CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(C)c2)C1=O,0,0.1676608,18391 -181425,COc1ccc(OC)c(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,0,0.16030994,18929 -181437,O=C(O)CC(c1ccc(Cl)cc1)N1Cc2ccccc2C1=O,0,0.22306126,14223 -181439,O=C1COc2ccccc2N1Cc1c(F)cccc1Cl,0,0.31962368,8403 -181455,O=C1CSCC(=O)N1Cc1ccc(Cl)c(Cl)c1,0,0.2894259,9969 -181484,CN(C)C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.22504693,14083 -181491,O=C(CSc1ccccc1Cl)N1CCOCC1,0,0.13125621,20924 -181509,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1,0,0.24699052,12549 -181529,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1,0,0.40090618,5373 -181535,O=C(Nc1ccncc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.55048877,2252 -181537,COCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C,0,0.28607875,10159 -181538,CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.0791294,23332 -181556,CCC(C)NC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.18618368,16982 -181570,Cn1c(NCCO)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.27632275,10708 -181596,Cc1cc(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc12,0,0.41818675,4886 -181609,Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.3233728,8232 -181615,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.2818052,10393 -181640,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1,0,0.17311102,17969 -181641,O=C1CN(C(=O)c2cccc(F)c2)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.32787833,8023 -181644,CC(C)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.37288934,6284 -181648,C=C(C)COc1ccc(-c2ncncc2-c2ccc(Br)cc2)c(O)c1,0,0.42310053,4755 -181660,COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,0,0.19740002,16163 -181661,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.64133626,1196 -181678,COc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]c2c1,0,0.45398846,4017 -181682,Cc1ccc2c(=O)c(CN3CCCCCC3)c(C)[nH]c2c1C,0,0.47188547,3610 -181698,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)ccnc2[nH]n1-c1ccccc1,0,0.6072985,1538 -181699,COCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1,0,0.30139616,9316 -181710,O=c1[nH]c(=S)n(-c2ccccc2Cl)c(O)c1C=NCCN1CCNCC1,0,0.18365411,17179 -181738,COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC,0,0.9303727,30 -181752,CCC(C)NC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.15232696,19523 -181765,COc1cc2c(C(=O)N(C)c3cc(Cl)ccc3OC)cn(C)c(=O)c2cc1OC,0,0.43612146,4434 -181786,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(CC)cc1,0,0.38729775,5798 -181801,O=c1c2cc([N+](=O)[O-])ccc2nc2n1CCC2,0,0.36761087,6475 -181811,Cc1ccc(C(=O)Nc2cccc3[nH]c(C(F)(F)F)nc23)cc1,0,0.5195896,2745 -181894,COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1,0,0.4457649,4189 -181910,O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Cl)cc2)c2ccccc21,0,0.44494817,4211 -181913,Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.19026032,16695 -181922,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)cc1Cl)CC2,0,0.44802907,4147 -181929,CCCC(NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.1043047,22450 -181930,Cc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.22297916,14230 -181934,CCN(Cc1ccccc1)C(=O)c1cc2cc(OC)c(OC)cc2[nH]1,0,0.49318445,3208 -181943,C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc2cc(F)ccc2[nH]1,0,0.5748155,1885 -181950,CCOc1ccc2[nH]c3c(NCCCOC)ncnc3c2c1,0,0.56574035,2026 -181965,O=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.39489296,5560 -181970,COc1cccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)c1,0,0.4597098,3882 -181991,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1C,0,0.4408958,4317 -182000,CCCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21,0,0.79811615,259 -182007,COc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1,0,0.24442501,12719 -182018,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCC(=O)O)c(C)c3cc12,0,0.21344937,14930 -182021,CNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.48358557,3389 -182033,Cn1c(SCc2ccc(F)cc2)nnc1-c1ccncc1,0,0.2207245,14396 -182041,Cc1c(C(=O)O)cccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.24204892,12880 -182042,C=CCNC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.1858028,17008 -182047,CCOc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)cc1OC,0,0.3051783,9118 -182056,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12,0,0.39372972,5600 -182061,N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccccc1,0,0.23283084,13554 -182075,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.18501584,17073 -182089,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.4049556,5240 -182111,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,0,0.38889694,5734 -182115,N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O,0,0.7010243,741 -182120,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,0,0.10941979,22196 -182145,O=S(=O)(Nc1ccc(Cl)cc1)c1cccc2nsnc12,0,0.30479994,9137 -182156,COc1ccc(/C=C2/C(=O)ON=C2C)cc1Br,0,0.6197744,1402 -182178,CCCCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-],0,0.20060758,15916 -182199,COc1ccccc1OCc1nc2ccccc2n1C,0,0.45268226,4049 -182214,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccccc1Br)CC(=O)N2,0,0.42642435,4653 -182234,O=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.3115331,8801 -182238,CCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.2498469,12366 -182245,O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2ccccc12,0,0.8666273,106 -182251,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.45741716,3931 -182255,CC(C)CNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.39599404,5518 -182259,C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.28661704,10129 -182263,CCOc1ccc(Nc2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])cc1,0,0.30298096,9232 -182264,COc1ccc(C(=O)c2cn[nH]c2-c2ccc(C)cc2O)cc1,0,0.60774535,1534 -182277,CCC(C)NC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1,0,0.19387984,16410 -182290,Cc1c(-c2csc(N)n2)c2ccccc2n1C,0,0.45892644,3900 -182296,COCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17445572,17870 -182313,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)c(OC)c1,0,0.28366512,10293 -182324,CCOc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.35173404,7065 -182327,COc1ccccc1/C=C1/C(=O)ON=C1C,0,0.5104809,2910 -182336,CCOCCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.38385972,5913 -182351,CC(C)(C)n1cnc2cc(NCc3ccc(Br)cc3)ccc21,0,0.5204166,2726 -182358,Oc1ccccc1Nc1nc(-c2ccccc2O)nc2ccccc12,0,0.79582334,265 -182364,COc1ccc(CCNC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1OC,0,0.43066463,4552 -182366,CC(C)(C)C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.5925872,1686 -182379,O=C(Oc1ccc(F)cc1)c1cccnc1,0,0.22948614,13772 -182384,COc1cc2[nH]c(=S)nc(NCc3ccc(Cl)cc3)c2cc1OC,0,0.522681,2698 -182399,OC(CN1CCCCC1)c1c[nH]c2ccccc12,0,0.23961727,13044 -182407,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.36349058,6619 -182414,Cc1cccc2c3c([nH]c12)CCN(C)C3,0,0.3880578,5765 -182416,CC(C)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.38200033,5966 -182429,COc1ccc(OS(=O)(=O)Cc2ccccc2)cc1,0,0.24090281,12952 -182451,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1c(Cl)cccc1Cl,0,0.16556099,18564 -182454,CC(=O)NC(Cc1ccccc1)Cc1ccccc1,0,0.30444023,9154 -182465,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2O)c1,1,0.84062225,149 -182467,O=C(Nc1ccc(F)cc1)c1cccc(C(=O)Nc2ccc(F)cc2)c1,0,0.2909234,9882 -182468,O=Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.51094407,2904 -182470,Fc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.093780704,22892 -182482,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccc(Br)c1,0,0.1129343,22000 -182502,C/C(=N\NC(N)=S)C1=CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C,0,0.41429213,4992 -182507,CCOC(CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C)OCC,0,0.22399971,14164 -182508,O=C(Oc1ccc(Br)cc1)c1cccnc1,0,0.2507358,12299 -182514,CCCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.56656295,2012 -182525,O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1,0,0.6559126,1077 -182555,CCC1CN(C(=O)NCc2ccc(F)cc2)c2ccccc2O1,0,0.1570077,19167 -182577,O=C1CCN(CCCc2ccccc2)CCN1CCO,0,0.15510303,19309 -182594,CCCN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.19041206,16687 -182634,N#CCCN1CCN(Cc2ccccc2)CCC1=O,0,0.1640829,18673 -182647,CC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.16902633,18287 -182667,CC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O,0,0.13583258,20607 -182675,CC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O,0,0.10837762,22253 -182691,COc1cc(/C=N/Nc2ccnc(=O)[nH]2)ccc1O,0,0.47114322,3627 -182693,CC(C)CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.17468558,17851 -182694,COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)cn1,1,0.7897973,291 -182697,COc1ccc2c(=O)c3ccccc3oc2c1,0,0.5335443,2514 -182704,CC(=O)c1ccc2oc3ccccc3c(=O)c2c1,0,0.39844272,5444 -182708,CCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.3113832,8810 -182742,CCCN1C(=O)c2ccccc2NC1c1ccc(O)c(OCC)c1,0,0.48468927,3371 -182744,Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O,0,0.21516825,14799 -182776,O=C(Nc1ccccc1NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.40189216,5331 -182777,CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S,0,0.57299966,1911 -182785,COc1ccc(CCCc2nnc(SCC(=O)NN)o2)c(C)c1,0,0.24807394,12476 -182815,CCc1nnc2n1N=C(c1ccc(Br)cc1)CS2,0,0.4874446,3310 -182838,O=C1CN(C(=O)c2ccccc2[N+](=O)[O-])C(c2ccccc2)c2cc(Br)ccc2N1,0,0.3364058,7679 -182839,O=C1NC(=O)/C(=C/c2ccccc2Cl)N1,0,0.48258916,3411 -182848,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)cc1OC,0,0.41250396,5039 -182859,COc1cc2sc(C)nc2c2ccccc12,0,0.55162746,2236 -182864,Cc1ccccc1Cn1nnc(-c2ccc(F)cc2)n1,0,0.25969023,11738 -182867,CC(=O)C1=C(C)Nc2ncnn2C1c1cccc(O)c1,0,0.33943325,7554 -182874,CCCCOC(=O)c1ccc(NC(=O)C(=O)CC(=O)c2ccc(OC)cc2)cc1,0,0.30196375,9279 -182875,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1F,0,0.30173963,9295 -182896,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(C(C)(C)C)cc1,0,0.42285588,4766 -182908,COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C,0,0.47552472,3539 -182912,COc1cccc(C2NC(=O)CCC2[N+](=O)[O-])c1OC,0,0.2029622,15753 -182922,COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC,0,0.13683434,20546 -182923,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.12096354,21544 -182929,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.13595854,20599 -182936,COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc(F)c2)cc1,0,0.23891762,13094 -182938,CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.46947765,3676 -182947,O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)C(F)(F)F,0,0.3572812,6847 -182948,CN1CCC(CN)(N2CCN(c3ccccc3)CC2)CC1,0,0.32784256,8026 -182952,Cc1cc(C(=O)Nc2ccccc2C)n(-c2ccccc2)n1,0,0.07986157,23309 -182956,CCCN(CCC)CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.23598291,13323 -182958,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,0,0.15634307,19213 -182972,CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O,0,0.47921956,3482 -182973,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1,0,0.28262478,10342 -182988,COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.26778078,11232 -183001,CCCCC(=O)NNC(=O)N1c2ccccc2Sc2ccccc21,0,0.24188551,12887 -183009,Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccc(Cl)cc1,0,0.7396261,511 -183028,Cc1oc2ccc(OCc3ccccc3Cl)cc2c1C(=O)O,0,0.38803086,5767 -183029,COc1cc(/C=N/NC(=O)c2ccncc2)cc2c1OCO2,0,0.39971963,5405 -183049,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1cccc(C)c1,0,0.3864355,5832 -183054,COC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,1,0.7039806,719 -183071,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)OC,0,0.19111326,16637 -183089,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.22966254,13762 -183098,COc1ccc(C2(O)C(=O)Nc3ccccc32)cc1,0,0.60472864,1573 -183115,CCCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.41096517,5078 -183133,CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O)cc12,0,0.54692763,2301 -183138,CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O,0,0.40315202,5287 -183150,COc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1,0,0.6286005,1317 -183151,COc1ccc(C)cc1N(C)C(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.22851387,13849 -183154,COc1ccccc1C1(O)C(=O)Nc2ccccc21,0,0.64547557,1169 -183192,Cc1nccn1CC(O)COc1ccc([N+](=O)[O-])cc1,0,0.18498205,17078 -183220,COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1OC,0,0.57862574,1843 -183223,COc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.32180202,8299 -183225,O=[N+]([O-])c1ccc(/C=N/Nc2ccccn2)cc1,0,0.42610013,4664 -183229,CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.08830685,23062 -183231,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.3112736,8820 -183268,COc1ccc(/C(C)=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.35697207,6855 -183269,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)c(OC)c1,0,0.37290412,6283 -183290,Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.43820453,4385 -183296,COC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1,0,0.307374,9009 -183300,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC)OCC,0,0.39904737,5425 -183308,COc1cccc(NC(=O)c2cnc[nH]2)c1,0,0.23105563,13667 -183317,O=C(O)c1ccccc1C(=O)c1cccc2ccccc12,0,0.28226992,10368 -183341,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccc(OC)c1)C2,1,0.68678,829 -183345,CN=C1S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1C,0,0.43831438,4383 -183353,COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.29852337,9485 -183386,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1OC,0,0.3435152,7375 -183408,COc1ccc(NC(=O)Nc2cccc(C)n2)c(OC)c1,0,0.3548534,6939 -183416,CC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.12570068,21285 -183429,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2C1=O,0,0.22664729,13968 -183433,O=C(OCC1OC(n2cc(Br)c(=O)[nH]c2=O)C(Br)C1O)c1ccccc1,0,0.2857472,10175 -183457,O=C(Cn1c(=O)oc2ccccc21)NCCc1ccccc1,0,0.12989502,21016 -183466,CC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1,0,0.17909877,17510 -183498,COc1cccc(NC(=O)Nc2cccc(C)n2)c1,0,0.32786396,8025 -183506,O=C1Cc2cc([N+](=O)[O-])ccc2N1c1c(Cl)cccc1Cl,0,0.3249474,8160 -183521,CCOc1ccc(NC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1,0,0.2940061,9722 -183528,CC1=C(C(N)=O)C(c2ccccc2F)n2nc(CCCO)nc2N1,0,0.16026784,18931 -183531,CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,0,0.27829304,10592 -183533,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)s1,0,0.3410402,7485 -183541,CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.3806145,6024 -183584,O=C(O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,0,0.12636772,21240 -183589,CCOc1ccc(N=CNc2ccc(OCC)cc2)cc1,0,0.60713935,1543 -183596,COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.22379261,14182 -183608,COc1ccc(C(CCNCc2ccc(N(C)C)cc2)c2ccccc2)cc1,1,0.5494742,2267 -183651,COc1cc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc(OC)c1,0,0.16706468,18451 -183665,O=C(O)c1cccc2c1-c1ccccc1/C2=N\Nc1ccccc1,0,0.35826296,6810 -183670,COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1cccc(F)c1,0,0.47481215,3550 -183692,CC(C)CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.35127935,7085 -183698,Cn1cc(CCC(=O)NC2CC2)c2ccccc21,0,0.15943004,18995 -183758,COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=O)oc12,0,0.3551926,6924 -183765,CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.15652162,19195 -183771,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.20399076,15672 -183772,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.366715,6514 -183776,NS(=O)(=O)c1ccc(CCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.24334487,12781 -183788,Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1F,0,0.29389158,9736 -183802,Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1,0,0.3965536,5505 -183806,CCN(CC)C(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.23316596,13520 -183809,COc1ccc(-c2oc(=O)n(C)c2-c2ccc(OC)cc2)cc1,0,0.55852515,2127 -183811,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,0,0.110411495,22145 -183836,Cc1cccc(CSCc2ccc(C(=O)NC(C)C)o2)c1,0,0.25569415,12000 -183858,CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.24889462,12423 -183886,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.4246987,4701 -183895,CCC(C)N1C(=O)CCC1C(=O)NCCc1ccc(Cl)cc1,0,0.10538492,22399 -183909,Cc1cccc(N(C)Cc2nnc(-c3cccc(Br)c3)o2)c1,0,0.32306078,8246 -183921,Oc1ccc(N2Cc3ccccc3C2)cc1,0,0.4095521,5106 -183935,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.14678618,19918 -183937,CC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)c1ccccc1,0,0.19823338,16107 -183940,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccccc2Cl)cc1,0,0.15776189,19113 -183952,Cc1cc(Cl)nc(Cl)c1C(=O)NCc1ccc(Cl)cc1,0,0.3495479,7136 -183954,COc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1,0,0.27103698,11025 -183957,Fc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.249781,12373 -183968,O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1,0,0.40565816,5216 -183986,COc1ccc(-c2nnc(-c3ccccc3O)o2)cc1,0,0.3922852,5651 -183994,COCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.2846061,10246 -183996,Cc1ccc(CCN2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.14950643,19724 -184025,CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2,0,0.11138371,22094 -184026,Cc1ccc(CCNC(=O)c2ccc3nc4ccccc4c(=O)n3c2)cc1,0,0.3708201,6371 -184028,Cc1ccc(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)cc1,0,0.39501017,5554 -184029,Cc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1,0,0.3579826,6820 -184039,CCCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.61577916,1454 -184071,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.34967226,7130 -184090,O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccccc1,0,0.4018048,5338 -184091,Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.1723221,18039 -184107,O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1F,0,0.18021645,17428 -184110,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1Cl,0,0.16880248,18306 -184116,Cc1cc(C(C)(C)C)n2nc(C)c(-c3ccccc3)c2n1,0,0.52432233,2670 -184117,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.1729443,17985 -184122,COc1cc(C(CC(=O)Nc2ccc(Cl)cn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.5341924,2497 -184137,COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2,0,0.5512031,2241 -184144,Cc1noc(C(=O)N(C)c2ccccc2)c1Cl,0,0.28613597,10156 -184147,CCc1ccccc1NC(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.4824923,3412 -184166,O=C(O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.179183,17506 -184168,C=CCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2,0,0.54795843,2289 -184171,Cc1ccc(CN2C(=O)CCC2C(=O)NCCc2ccccc2)cc1,0,0.12064085,21559 -184187,COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1,0,0.23837763,13143 -184189,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1,0,0.24753878,12506 -184205,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc(Cl)c2)cc1,0,0.27071884,11045 -184206,CCOCCn1c2ccccc2c2nc3ccccc3nc21,0,0.773384,357 -184208,CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c1ccccc1,0,0.3674676,6482 -184216,Cc1cccc(NCc2ccc(Br)cc2)n1,0,0.3965169,5506 -184220,COC(=O)c1ccc(COc2ccc(F)cc2)o1,0,0.26520014,11374 -184234,COc1ccc(C2=NOC(C(=O)NCc3cccnc3)C2)cc1,0,0.3490187,7156 -184237,Cc1ccc(O)c(NC(=O)c2onc(C)c2Cl)c1,0,0.3333421,7810 -184258,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Br)cc1,0,0.19912343,16046 -184273,COC(=O)c1ccccc1NC(=O)c1onc(C)c1Cl,0,0.296601,9591 -184274,CCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.35497907,6934 -184315,Cc1ccc(-c2nn(CCC(N)=O)c(=O)c3ccccc23)cc1,0,0.21764004,14621 -184322,Cc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.11797726,21696 -184323,COc1cc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c([N+](=O)[O-])cc1OC,0,0.34921834,7148 -184325,COc1cc(NC(=O)CC(C)n2ccnc2)cc(OC)c1,0,0.25995454,11721 -184338,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cc(F)ccc1F,0,0.18382554,17163 -184345,Cn1cc(CCC(=O)NCCCc2ccccc2)c2ccccc21,0,0.14333154,20108 -184362,CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC,0,0.5959409,1652 -184389,O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CC3CCC2C3)c1,0,0.15529262,19295 -184432,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)ccc1O,0,0.5431003,2350 -184455,COCC(C)NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.08974787,23017 -184460,COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.20609818,15506 -184464,CN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1,0,0.27547902,10758 -184472,Cc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1,0,0.35212982,7042 -184482,CC(C)CNS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.17334886,17949 -184485,Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1C,0,0.10882087,22233 -184488,Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(F)cc1,0,0.5163765,2796 -184492,Cc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1,0,0.6988117,753 -184493,CCCCCCCC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.22839488,13853 -184506,CCCCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.29124948,9857 -184509,COC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(N)c1,0,0.36343038,6622 -184511,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.1568831,19173 -184516,O=C(N/N=C/c1ccccn1)c1ccncc1,0,0.63032955,1294 -184555,CCn1cc(CCC(=O)NC(C)c2ccccc2)c2ccccc21,0,0.35689107,6856 -184556,Cc1ccc(C)c(Nc2nc(-c3cccnc3)cs2)c1,0,0.5065876,2967 -184591,CC(C)CCNC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.37839505,6097 -184594,CCOC(=O)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.6181394,1423 -184605,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C#N)cc2)cc1,0,0.2819104,10390 -184609,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccnc1,0,0.43244928,4518 -184636,C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,0,0.51838386,2760 -184640,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCC(C)C,0,0.47336483,3577 -184660,COc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.23072532,13687 -184663,Cc1c(CNCCc2ccccc2Cl)c(C(=O)O)c(C)n1-c1ccccc1,0,0.3187192,8446 -184666,COCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.14749928,19874 -184672,COc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1OC,0,0.42959005,4566 -184716,CCN(CC)CCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.38169348,5980 -184729,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.44430307,4229 -184741,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.16638526,18495 -184755,Cc1cccc2c1cnn2C(=O)Nc1ccccc1Cl,0,0.49044704,3252 -184771,Cc1[nH]c2ccccc2c(=O)c1CN1CCCCCC1,0,0.39874533,5434 -184776,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1,0,0.24322313,12797 -184779,CCn1c(C(=O)O)c(CC(=O)N(C)c2ccc(OC)cc2OC)c2ccccc21,0,0.27791628,10614 -184780,CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.1752528,17792 -184797,CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3)c2c1C,0,0.5280504,2602 -184799,Cc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21,0,0.3960182,5515 -184800,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C)CC1,0,0.22258228,14261 -184805,COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)c2c(F)cccc2F)cc1,0,0.53056717,2563 -184810,Cc1csc(Nc2nc(N)c(C(=O)Nc3ccccc3)o2)n1,0,0.45159188,4069 -184811,Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)c(C)c1,0,0.46215266,3822 -184815,Cc1ccc(CSCc2ccc(C(=O)O)o2)cc1,0,0.21887612,14545 -184819,CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C,0,0.37973985,6047 -184841,COc1cc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc(OC)c1OC,0,0.4214945,4800 -184860,COc1cccc(CCNC(=O)CCCC(=O)c2ccccc2)c1,0,0.13495226,20668 -184868,N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1,0,0.54024583,2396 -184883,O=C(c1ccccc1)c1cc2ccccc2oc1=O,0,0.52602196,2636 -184899,O=C(N/N=C/c1cccnc1)c1ccccc1,0,0.4231655,4752 -184901,CC(Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1,0,0.48951066,3274 -184906,O=C(CCCC(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.19998255,15981 -184926,COc1ccc(NC(=O)n2ncc3cc(Cl)ccc32)cc1OC,0,0.488267,3297 -184947,COc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.1713711,18118 -184950,COc1ccc2ccccc2c1-c1csc(N)n1,0,0.6518174,1105 -184977,CCN(c1ccc(OC)cc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.30177397,9293 -184988,S=C(c1ccc(Br)cc1)N1CCCC1,0,0.32760277,8038 -184993,CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2c(=O)o1,0,0.7443497,485 -185004,O=C(CCN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.19178322,16584 -185013,CCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.28302148,10324 -185018,CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc(Br)c2)cc1,0,0.27237257,10950 -185019,CCCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.2696166,11105 -185024,CCOc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(OCC)c(OC)c2)cc1OC,0,0.5008119,3067 -185040,COn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.5199792,2736 -185051,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OCc1ccccc1,0,0.20225117,15804 -185054,O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1,0,0.18296632,17233 -185134,Cc1ccc(OC(=O)COc2ccccc2C)cc1,0,0.22278069,14249 -185162,COc1ccccc1Oc1coc2cc(OCC(N)=O)ccc2c1=O,0,0.19185327,16580 -185166,Cc1ccc(CN2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.28402892,10274 -185179,COc1cc(CCC(C)NCc2ccccc2)ccc1O,0,0.32800773,8018 -185183,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1,0,0.31775117,8485 -185196,O=[N+]([O-])c1ccc(Oc2ccc(OCc3ccccc3)cc2)nc1,0,0.29678443,9582 -185198,CCOc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.31739643,8504 -185204,Cc1cc(C)cc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.19076179,16661 -185209,O=[N+]([O-])c1cccnc1N1CCCNCC1,0,0.32368556,8219 -185228,CC(=O)Nc1ccccc1OCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.3511594,7090 -185233,O=C1NCCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.2190227,14536 -185257,COc1cccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.14263336,20170 -185295,Cc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0,0.5500169,2259 -185302,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1NC(C)=O,0,0.23893754,13089 -185356,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.23771864,13190 -185357,CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.22334537,14205 -185359,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.24006966,13013 -185371,CC(C)(C)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1,0,0.14606865,19967 -185392,O=C(Nc1ccccc1NC(=O)c1c(F)cccc1F)c1c(F)cccc1F,0,0.46540558,3756 -185401,O=[N+]([O-])c1ccc(CSc2ccccn2)cc1,0,0.23682009,13268 -185410,O=S(=O)(NCC1CC1)c1cc(Cl)cc(Cl)c1,0,0.21119715,15089 -185414,Cn1c(Nc2ccccc2)cc(=O)n(C)c1=O,0,0.16789073,18367 -185417,N/C(=N\OC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1,0,0.340702,7499 -185418,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)C2)c1,0,0.28227285,10366 -185427,CC(C)(C)C(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.32053947,8344 -185439,Cn1cccc1C(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.57607627,1871 -185448,CCCCCC(=O)O/N=C(\C)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.21907207,14530 -185460,Cc1ccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)s1,0,0.36174658,6688 -185467,CCCc1ccc(S(=O)(=O)NCC2CCCN2CC)cc1,0,0.1895311,16740 -185469,COc1ccc(C(CNC(=O)CSc2ccccc2C)N(C)C)cc1,0,0.19377835,16418 -185471,Cc1ccccc1CN(C)C(C)C(=O)NCc1ccccc1,0,0.21759984,14625 -185479,COc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.49721968,3129 -185481,COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)c(OC)c1,1,0.41610366,4945 -185492,CN(C)C(CNC(=O)c1cc(Br)ccc1Cl)c1ccco1,0,0.18031895,17423 -185498,COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.24799927,12483 -185543,O=C(O)CC1(CC(=O)NCc2ccc(Cl)cc2)CCCCC1,0,0.14303124,20139 -185553,CC(NC(=O)CN(C)Cc1cccc(Cl)c1)c1ccccc1,0,0.20914845,15276 -185576,O=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1,0,0.20725894,15434 -185585,CCOC(=O)C(C(=O)OCC)c1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2,0,0.26440105,11430 -185588,COCCn1cnc2c1c(=O)n(CC#N)c(=O)n2Cc1ccccc1,0,0.34664783,7248 -185606,Cc1ccc(C(=O)N2CCC(C(=O)c3c(C)cc(C)cc3C)CC2)cc1,0,0.33991134,7531 -185610,Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.22405776,14157 -185616,O=S(=O)(NCCN1CCCC1)c1ccc(C(F)(F)F)cc1,0,0.21546759,14779 -185621,COc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cn1,0,0.31771457,8487 -185630,CN(C)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.07503771,23428 -185647,COc1ccc(NC(=O)CCCSc2ccccc2)cc1S(N)(=O)=O,0,0.16919757,18272 -185653,CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2,0,0.4604648,3859 -185663,O=C1Nc2ccccc2C1=Nc1ccc(F)cc1,0,0.6518146,1106 -185664,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(O)cc1,0,0.42334372,4746 -185667,COc1ccccc1S(=O)(=O)Nc1cc(C)nn1-c1ccc(C)cc1,0,0.16388875,18681 -185678,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Cl,0,0.25862682,11805 -185679,CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O,0,0.31638142,8560 -185682,Cc1ccccc1CN(C)C(=O)c1ccc2ccccc2n1,0,0.40617165,5197 -185683,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.17607616,17739 -185685,CCOc1ccccc1N1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.2050293,15604 -185709,O=C(NCC1CC1)Nc1cccc(Cl)c1,0,0.20686698,15455 -185734,c1ccc(-c2cccc(-c3ccccc3)n2)cc1,0,0.50650245,2969 -185737,ON=C1c2ccccc2-c2ccccc21,0,0.48726535,3314 -185742,COc1ccc(CCNc2cc(C)nc(N)n2)cc1OC,0,0.46301758,3801 -185753,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.22740263,13920 -185756,O=C(O)CCn1nc(-c2ccc(F)cc2)cc(Cc2ccccc2)c1=O,0,0.28393847,10279 -185768,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C(C)(C)C)n1,0,0.31319267,8722 -185785,O=c1c2[nH]cnc2n(-c2cccc(F)c2)c(=O)n1Cc1ccccc1,0,0.25410542,12096 -185797,Cc1ccc(F)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16537324,18579 -185798,CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.2527109,12180 -185801,Cc1[nH][nH]c(=O)c1N=Nc1ccc(F)cc1,0,0.36145914,6693 -185802,O=C(NC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1,0,0.24634087,12598 -185810,NC(=O)C1CCN(CC(O)CSc2ccc(F)cc2)CC1,0,0.16188498,18823 -185817,Cn1c(O)c(C=Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.12855725,21099 -185821,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2)c1Cl,0,0.34112108,7483 -185828,C=CCn1c2ccccc2c2nn(C)c(=S)nc21,0,0.28299692,10327 -185829,O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1,0,0.5195541,2746 -185840,CC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.3267282,8085 -185858,O=C(Nc1ccccc1F)c1cc(Cl)sc1Cl,0,0.3363358,7682 -185860,Cc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.19743508,16159 -185876,O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1cccnc1,0,0.35853973,6801 -185877,COC(=O)Cc1nc(NC(=O)c2cccs2)sc1C,0,0.25996083,11719 -185887,O=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.14209759,20208 -185901,O=C(c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.23506372,13399 -185903,Cc1ccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)cc1,0,0.31959936,8406 -185918,CCn1cnc2c1c(=O)n(Cc1ccc(C(=O)OC)cc1)c(=O)n2Cc1ccccc1,0,0.3469123,7233 -185923,N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1,0,0.21044612,15168 -185937,C#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1,0,0.4351554,4449 -185944,NS(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1Cl,0,0.12801787,21146 -185954,CCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1,0,0.184067,17148 -185957,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncc(Br)c1,0,0.27828857,10593 -185968,CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2C)cc1,0,0.14161414,20241 -185997,FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1,0,0.2344689,13441 -186004,COc1ccccc1N1CCN(CC(C)N(C(=O)C2CCCCC2)c2ccccn2)CC1,0,0.19224545,16550 -186016,CSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1,0,0.1536795,19425 -186018,C=CCSc1nc2c(C(=O)OCC)nnn2c2ccccc12,0,0.42953482,4568 -186019,CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18573728,17014 -186021,Cn1nc(-c2ccccc2)cc1NC(=O)c1ccccc1,0,0.35891214,6788 -186036,Cc1c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.22218737,14285 -186040,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(COc2ccccc2)cc1,0,0.3773609,6133 -186046,COc1ccccc1C(CNc1nc(C(F)(F)F)nc2ccccc12)N(C)C,0,0.67188174,945 -186054,O=c1[nH]cnc2c1nnn2Cc1ccccc1,0,0.12600908,21262 -186066,CCOC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.42259923,4771 -186084,CCOC(=O)C1CCN(c2ncnc3c2cnn3C)CC1,0,0.21892607,14541 -186093,COC(=O)c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1,0,0.41580293,4952 -186101,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CN3CCC2CC3)cc1,0,0.13592435,20601 -186104,O=[N+]([O-])c1cc(/C=N/N2CCOCC2)cs1,0,0.5155932,2817 -186130,O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccnc1,0,0.18952502,16741 -186164,COc1ccccc1NC(=O)NCc1ccc(C)n1C,0,0.1925033,16524 -186178,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1,0,0.15851848,19049 -186182,N#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.4632631,3794 -186209,CN(C)C(CNC(=O)c1coc2ccccc2c1=O)c1ccccc1,0,0.28891677,9996 -186219,CCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21,0,0.27857116,10569 -186230,Cc1ccc(CNC(=O)Nc2ccc(F)cc2)n1C,0,0.18503286,17072 -186235,COc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(OC)c1,0,0.090537146,22998 -186255,O=C(O)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.1903637,16688 -186282,O/N=C(\CN1CCCCC1)c1ccccc1,0,0.27378044,10855 -186293,O=C(Nc1ccccc1Br)c1cc(=O)c2ccccc2o1,0,0.3618228,6682 -186299,COC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.319036,8429 -186300,Cc1ccc(C)c(NC(=O)Cc2nc(CNCC(C)C)cs2)c1,0,0.3055094,9098 -186301,CN(C)S(=O)(=O)c1cc(NC(=O)c2cc(=O)c3ccccc3o2)ccc1Cl,0,0.24317028,12799 -186319,Cn1c(N)c(C(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.19361939,16432 -186322,CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F,0,0.120320134,21578 -186355,CSc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.13485505,20674 -186360,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1,0,0.22397052,14167 -186385,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1ccccc1F,0,0.2892087,9980 -186391,O=C(O)CCN1c2cccc3cccc(c23)S1(=O)=O,0,0.2779456,10612 -186395,Cc1ccccc1SCC(=O)NCCCn1ccnc1,0,0.088135265,23067 -186413,COc1ccc(C(CNC(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1,0,0.3096171,8902 -186441,CS(=O)(=O)c1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1,0,0.35904366,6783 -186443,COc1cc(Cl)c(C)cc1NC(=O)CN1CCCCCC1,0,0.17578341,17754 -186450,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N(C)C,0,0.19003859,16709 -186464,NC(=O)NC(=O)C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,0,0.18792085,16854 -186470,N#Cc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.23883279,13103 -186476,COc1cccc(C(=O)NC(C)c2cccc3ccccc23)c1OC,0,0.48246536,3413 -186486,COc1ccccc1S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.2551674,12034 -186490,CCc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.15383169,19405 -186496,COc1ccc(C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.14238213,20190 -186519,CC(=O)NC(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.11992506,21597 -186526,CC(=O)NC(CC(=O)NCCCn1ccc2ccccc21)c1ccccc1,0,0.06715094,23586 -186534,CCOC(=O)c1cc(NC(=O)NC2CCCCC2)c(C)nc1C,0,0.2119338,15031 -186535,Cc1ccc2c(CN(C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C,0,0.3647415,6576 -186540,O=S(=O)(NNc1ccc(F)cc1F)c1cccc(Cl)c1,0,0.27516448,10776 -186541,O=[N+]([O-])c1cccc(NNS(=O)(=O)c2ccccc2F)c1,0,0.36907116,6425 -186549,CN(C)Cc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1,0,0.4335531,4489 -186576,COc1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.46325088,3796 -186578,O=C(CSc1cc(Cl)ccc1Cl)NCCCn1ccnc1,0,0.15922885,19010 -186595,COC(=O)C1CCN(C(=O)Cn2nnc(-c3cccc(F)c3)n2)CC1,0,0.11339485,21972 -186626,Cc1cc(C)cc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.2754013,10763 -186634,COc1cc(CC(=O)OCC(=O)N2CC(C)CC(C)C2)cc(OC)c1OC,0,0.15344706,19445 -186636,CC(C)c1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.36854604,6443 -186640,O=C1NC(=O)N(c2ccccc2)C1=O,0,0.35080072,7101 -186655,NC(=O)C1CCCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.14848681,19807 -186657,COc1cccc(C(CNC(=O)C(c2ccccc2)c2ccccc2)N(C)C)c1,0,0.25024608,12335 -186662,COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1,0,0.78764534,301 -186679,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.48611048,3343 -186702,COC(=O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl,0,0.073569275,23461 -186707,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1F,0,0.11121955,22098 -186726,CCN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.41468662,4982 -186727,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NC(C)c2ccccc2Br)cc1C,0,0.1141145,21931 -186733,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)N(C)Cc1sccc1C,0,0.23841725,13137 -186740,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.47613633,3527 -186754,Cc1ccc(OCc2ccccc2C)c([N+](=O)[O-])n1,0,0.49661782,3140 -186762,N#Cc1cccc(NC(=O)c2cncn2-c2ccccc2)c1,0,0.2703922,11062 -186763,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)nc1,0,0.23291124,13545 -186772,COc1cccc(CN(C)C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1OC,0,0.24046075,12986 -186775,CC(=O)NC(CC(=O)NC1CCCc2ccccc21)c1ccccc1,0,0.09651995,22786 -186777,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(F)c2)cc1,0,0.16896282,18298 -186792,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2Cl)c1C,0,0.5029958,3029 -186809,COCCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.13337074,20782 -186827,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1,0,0.14423446,20066 -186841,CCc1cccc(C)c1NC(=O)Cc1ccsc1,0,0.29623568,9613 -186842,Cc1cc(C)c(N=C2C(=O)Nc3ccccc32)c(C)c1,0,0.78865236,296 -186865,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3cccc(C)n3)c2)c1,0,0.686831,828 -186866,CCCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.28853568,10018 -186869,COc1ccc(Cn2c(=O)oc3ccccc32)cc1F,0,0.2693371,11120 -186879,NS(=O)(=O)c1ccc(CNC(=O)c2cccc(Oc3ccccc3)c2)cc1,0,0.35393944,6972 -186890,CCc1ccc2c(CN3CCOCC3)cc(=O)oc2c1,0,0.36069128,6719 -186902,O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1,0,0.43803364,4388 -186907,O=C(NN=C1CCCC1)c1ccc(Cl)cc1,0,0.31580248,8584 -186923,Cc1cccc(C(=O)OC2CCOC2=O)c1C,0,0.19651915,16229 -186926,OC(CN1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.31060567,8850 -186956,CCOc1ccc(NC(=O)/C(C=Nc2ccccc2)=C(\C)O)cc1,0,0.45896193,3895 -186957,CC(NC(=O)c1ccccc1F)C1CC1,0,0.18059255,17407 -186978,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.2049323,15611 -186985,CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.1491692,19751 -186987,NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,0,0.17522512,17795 -186988,COC(=O)C1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.10683444,22337 -186991,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1,0,0.17271894,18002 -187015,CC(C)(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.21080515,15129 -187066,COc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OC(F)F,0,0.24577,12636 -187068,O=C(NC1CCSc2ccccc21)c1ccc(C(F)(F)F)cc1,0,0.4234231,4742 -187078,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(=O)c2ccccc2o1,0,0.34041986,7509 -187101,O=C(OCC(=O)N1CCOCC1)c1ccccc1Br,0,0.10489213,22422 -187112,CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(C(F)(F)F)cc1,0,0.39770606,5475 -187114,O=C(O)C1=C(Nc2ccccc2)OCC1=O,0,0.15038878,19652 -187117,CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2,0,0.24895492,12418 -187144,COc1ccc(/C=N/OCc2ccc(Br)cc2)c(OC)c1,0,0.5387476,2415 -187147,CC(C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,0,0.3410233,7487 -187163,O=C(Cc1ccccc1)NCC(=O)N1CCCC1,0,0.19644953,16235 -187176,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1,0,0.18026029,17426 -187179,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1,0,0.27415514,10835 -187188,CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.08830364,23063 -187197,CN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.22013727,14446 -187207,CCOC(=O)C1CCN(CC(=O)N2CCc3ccccc32)CC1,0,0.11637831,21802 -187224,Fc1ccccc1CNc1ncnc2sccc12,0,0.34687293,7236 -187235,Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.6411199,1199 -187249,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1,0,0.16622648,18510 -187289,CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.26400322,11460 -187301,Cn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1,0,0.21059261,15154 -187302,CN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1,0,0.13703904,20534 -187306,COCCn1c(-c2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.22804616,13883 -187319,Cc1cnc(NC(=O)C2CCC(C(C)(C)C)CC2)s1,0,0.3256847,8134 -187322,CN(C)C(=O)COc1ncnc2sc(-c3ccccc3)cc12,0,0.33755052,7625 -187340,CCOC(=O)CSCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.13333252,20785 -187346,COCCn1c(N)c(Sc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2886607,10011 -187347,CN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2cc(F)c(F)cc2Cl)c1,0,0.20990096,15224 -187350,Cc1ccc2nc(NC(=O)C3CC3C)sc2c1,0,0.3684692,6450 -187352,N#Cc1ccccc1CSc1ncccc1C(=O)O,0,0.09544787,22818 -187355,Cc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.15650243,19197 -187360,COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)ccc1OCC(=O)O,1,0.6494288,1133 -187369,Cc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1,0,0.20615382,15500 -187370,CN(C)C(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCCC4)cc1,0,0.62804663,1321 -187387,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(C(F)(F)F)c1,0,0.25649858,11938 -187392,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.5038367,3017 -187393,O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2,1,0.7891041,294 -187396,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCC1,0,0.19457634,16361 -187405,O=C1NC2(CCCCCC2)C(=O)N1Cc1cccc(Cl)c1,0,0.21326196,14942 -187413,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.20335285,15720 -187446,COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)Cc1ccccc1,0,0.15782215,19107 -187448,COC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.101726055,22549 -187456,O=S(=O)(NC1CCSc2ccccc21)c1ccccc1,0,0.35547787,6912 -187477,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2CCOC,0,0.33538756,7717 -187483,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O,0,0.16642867,18489 -187488,COC(=O)c1ccc(COc2cccnc2[N+](=O)[O-])cc1,0,0.25568047,12001 -187506,CN(Cc1c(F)cccc1Cl)C(=O)CCc1c[nH]c2ccccc12,0,0.3176549,8491 -187515,COc1ccccc1NC(=O)C(C)N(C)CCOc1ccccc1,0,0.23249063,13575 -187529,CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.3271621,8058 -187532,CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.45731318,3934 -187534,O=C(O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.527031,2619 -187537,COc1cc(C(=O)Cc2nc3ccccc3n2C)cc(OC)c1OC,0,0.59593624,1653 -187557,COc1cc(C(=O)Nn2cnnc2)ccc1OC(F)F,0,0.1976555,16145 -187598,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(Cl)cc1Cl)C(=O)C2,0,0.28575253,10172 -187600,Cc1cc2ccccn2c1C(=O)c1cccc(F)c1,0,0.40662134,5186 -187614,COc1cccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)c1,0,0.37821215,6103 -187615,O=C(CSc1nncn1-c1ccccc1)Nc1c(F)cccc1F,0,0.16736455,18421 -187626,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1,0,0.78544223,308 -187633,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)ccc1C,0,0.21252283,14990 -187645,Cc1noc(C)c1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.29348835,9757 -187662,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F,0,0.17228311,18044 -187673,O=C(Nc1cccc(C(F)(F)F)c1)c1cc[n+]([O-])cc1,0,0.18244138,17265 -187675,COc1cccc(Oc2nc(N)ncc2[N+](=O)[O-])c1,0,0.5597168,2102 -187686,CC(=O)Nc1cccc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)c1,0,0.39151496,5674 -187690,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)ccc1Cl,0,0.21639504,14711 -187691,COC(=O)c1ccc(CSc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1,0,0.2302557,13725 -187693,FC(F)Oc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.40560392,5218 -187712,COc1cc(SC)ccc1C(=O)OCC(=O)N1CCCC1,0,0.14915366,19753 -187726,CCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.4745606,3552 -187730,COc1cccc(CN(C)C(=O)c2ccc(Oc3ccccc3)cc2)c1OC,0,0.44640338,4175 -187735,C=CCNC(=S)Nc1ccccc1-c1nnc2n1CCCCC2,0,0.14161865,20239 -187736,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCC#N)n1,0,0.29979667,9405 -187750,CC(Cc1nnc(SCC(=O)O)n1N)c1ccccc1,0,0.081379175,23266 -187786,CCOC(=O)Nc1ccc2c(COC(=O)c3ccccc3O)cc(=O)oc2c1,0,0.3499742,7121 -187807,O=C(CN1CCCCCC1)Nc1ccc(Cl)cc1F,0,0.14724506,19888 -187822,CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.2843564,10258 -187832,CN(C)C(CNC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.38309383,5936 -187865,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCC)cc1)n2CC,0,0.3232487,8240 -187870,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2C,0,0.52189624,2710 -187878,O=C(Nc1nccs1)C1CC=CCC1,0,0.24668914,12577 -187925,O=C(NCCCc1ccccc1)c1cncc(Br)c1,0,0.23419954,13458 -187950,O=S(=O)(NC1CC1)c1ccc(F)c(F)c1,0,0.09281317,22922 -187957,Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br,0,0.3240501,8202 -187960,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.15496783,19321 -187976,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O,0,0.8364282,158 -187980,O=C(CNC(=O)Cc1cccc2ccccc12)NCc1ccc(F)cc1,0,0.28127003,10421 -187995,CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCc2ccccc2C1,0,0.3037553,9184 -187999,CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C)c1,0,0.1375258,20499 -188016,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1,0,0.26668426,11282 -188034,COc1ccc(OS(N)(=O)=O)c(CC(C)C)c1,0,0.24995501,12359 -188047,CC(C)(C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1,0,0.2535813,12123 -188065,[2H]C(CCOS(N)(=O)=O)c1ccc(C(C)(C)C)cc1,0,0.29595566,9629 -188077,CCOc1ccc(OCCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.42838317,4600 -188082,O=C(O)c1cccnc1Sc1ccc(Br)cc1,0,0.20887469,15293 -188103,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.15484166,19335 -188114,COc1ccc(C2N(c3ccccc3)C(=O)C2(F)F)cc1OC,0,0.32387647,8209 -188118,COc1ccc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC,0,0.6281434,1320 -188132,CCOc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.32701406,8069 -188140,NS(=O)(=O)OCC1CCCCC1,0,0.31926054,8415 -188189,CCC[C@@H](OS(N)(=O)=O)[C@@H](Cc1ccccc1)C(=O)OCC,0,0.2378202,13182 -188224,COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O,0,0.1972046,16174 -188255,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1,0,0.20960128,15247 -188256,COc1ccc(OC)c(CC(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.37893087,6083 -188264,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.32989115,7948 -188267,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.36334756,6626 -188282,O=C(CNC(=O)c1ccco1)Nc1cccc(Cl)c1,0,0.13080376,20961 -188315,CC(NC(=O)CN(C)Cc1cccc(F)c1)c1ccccc1,0,0.1549167,19330 -188375,O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCCC2)c1,0,0.2641444,11452 -188380,N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.37949944,6058 -188384,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc([N+](=O)[O-])ccc1Cl)n2CCOC,0,0.30683616,9031 -188389,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2ccccc2)c1,0,0.10754816,22303 -188390,COc1cc(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)cc(OC)c1,0,0.0986507,22680 -188410,O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.15526141,19297 -188416,CN(C)S(=O)(=O)c1cccc(NC(=O)CN(CCO)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.18985134,16719 -188417,O=S(=O)(NC1CCCCCCC1)c1ccccc1F,0,0.15897454,19027 -188431,O=C(CCCNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1,0,0.18634865,16967 -188432,COc1ccc(CNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.43899068,4363 -188456,COc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C,0,0.621241,1381 -188465,CC(C)Cn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1,0,0.2753397,10765 -188469,COc1ccc(CCC(=O)NCc2ccccc2OC)cc1,0,0.21569481,14769 -188470,COc1cc(OC)cc(C(=O)NNC(=O)C2CCCC2)c1,0,0.12342676,21407 -188475,N#C/C=C/N1CCC(Cc2ccccc2)CC1,0,0.40413806,5261 -188483,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1,0,0.1338636,20739 -188500,CCOc1ccccc1N1CCN(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.22670622,13964 -188505,CC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C1CC2CCC1C2,0,0.1670511,18454 -188507,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc(N(C)C)c1,0,0.15335959,19452 -188513,CCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1,0,0.2868282,10112 -188577,NC(=O)C1CCCN(CC(=O)N2CCN(c3ccccc3)CC2)C1,0,0.14057368,20308 -188581,CCOC(=O)Nc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1,0,0.24116167,12933 -188600,COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2,0,0.5050309,3002 -188601,O=C(O)c1nn(CCOc2ccc(Br)cc2)c(=O)c2ccccc12,0,0.23403259,13463 -188605,CSc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.35919887,6778 -188607,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(F)cccc1F,0,0.16060287,18911 -188618,COc1cccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)c1,0,0.28662965,10126 -188622,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,0,0.4837984,3386 -188628,NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1,0,0.1077828,22286 -188658,CCN(CC)c1cccc(OC(=O)c2cccnc2Cl)c1,0,0.62101173,1384 -188662,O=C(O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,0,0.19974725,15996 -188663,CCN(CC)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC1=Nc1ccc(OC)cc1,1,0.73129696,550 -188684,Cc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(C)c1OC(F)F,0,0.5118049,2891 -188689,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)cc1,0,0.27446085,10819 -188691,O=C(CNC(=O)c1cccc(OC(F)F)c1)Nc1ccc(Cl)cc1,0,0.18101712,17379 -188693,N#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.17177501,18087 -188705,O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2O1,0,0.23539594,13374 -188719,COc1ccc(CCNC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OC,0,0.1544358,19369 -188722,O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17072004,18161 -188726,O=[N+]([O-])c1ccc(NCc2ccncc2)cc1,0,0.2684425,11189 -188747,CC(=O)Nc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.13486214,20673 -188768,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1OC,0,0.24641189,12592 -188785,Fc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1F,0,0.2583983,11821 -188801,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.21970434,14477 -188805,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.24606529,12617 -188813,CSc1ccc(CN(C)C(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.27458245,10812 -188823,COc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1,0,0.40591866,5206 -188827,O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1cccc(Cl)c1,0,0.18871973,16794 -188831,CC(CCc1ccccc1)NC(=O)CN(C)Cc1ccc(F)cc1,0,0.16835524,18337 -188853,Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1F,0,0.06627156,23599 -188871,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(C)c(F)c2)c1,0,0.19611777,16252 -188874,CNS(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1,0,0.10701767,22325 -188925,CCOC(=O)Cc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.41339132,5021 -188930,CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.37983644,6046 -188936,CC12CC3(C)CC(C)(C1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)(C2)C3,0,0.15157081,19564 -188941,Cc1ccsc1CN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.34132218,7469 -188948,O=C(CN1CCOCC1)Nc1ccccc1C(=O)Nc1ccccc1,0,0.16324273,18727 -188951,O=C(CC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl,0,0.32063732,8343 -188974,N#Cc1ccc(COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.24748176,12508 -188977,CC1CCCC(C)N1/N=C/c1cccc(Br)c1,0,0.23123397,13654 -188979,COc1ccc2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1,0,0.72455686,583 -188985,COc1ccc(CCNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1,0,0.36742473,6486 -188986,CC(=O)c1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.099626616,22640 -189031,CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O,0,0.27115768,11018 -189035,CNC(=S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1,0,0.27476257,10799 -189045,CCc1sc(C(=O)Nc2nccs2)cc1C,0,0.33130985,7898 -189062,COc1ccccc1CCNC(=O)C1(C)CC1(Cl)Cl,0,0.13897061,20413 -189067,COc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.20862156,15321 -189077,C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCC)CCC3,0,0.20935813,15260 -189080,COCCN(CCOC)C(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.16659342,18479 -189129,O=C(OCC(=O)N1CCCC1)c1cccc(Br)c1,0,0.12945461,21043 -189153,CC(C)n1nccc1NC(=O)Nc1ccccc1,0,0.29816094,9508 -189158,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2(C)C,0,0.78920245,293 -189161,COc1ccc(CN2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1F,0,0.09176831,22956 -189162,O=C(Cc1cccc2ccccc12)Nc1c(F)cccc1F,0,0.382885,5939 -189165,N#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.20215786,15809 -189242,N#CCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.1925234,16523 -189263,Cc1cccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.22195035,14310 -189282,CCOCCCNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.14928612,19744 -189291,CCC(=O)c1ccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1,0,0.69809633,757 -189306,Nn1cnc2scc(-c3ccco3)c2c1=O,0,0.4243839,4707 -189322,CC(C)CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.2002469,15952 -189323,COc1cc(CC(=O)OCC(=O)N2CCCCC2C)cc(OC)c1OC,0,0.26862353,11176 -189325,O=C(OCC(=O)N1CCOCC1)c1ccc(F)cc1Cl,0,0.11518811,21875 -189336,COCCn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1,0,0.43618962,4431 -189345,CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1,1,0.7801378,329 -189353,CCOc1ccc(S(=O)(=O)NNS(=O)(=O)c2ccc(C)cc2C)cc1,0,0.332657,7839 -189354,COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.19274965,16505 -189358,COCCn1cnc2c1c(=O)n(Cc1cc(C(C)=O)ccc1OC)c(=O)n2Cc1ccccc1,0,0.30584347,9081 -189364,CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCc2ccccc2C1,0,0.19290482,16484 -189367,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.15453328,19360 -189382,COc1ccc(COc2ncnc3ccc(Br)cc23)cc1F,0,0.40431815,5253 -189402,CS(=O)(=O)Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.19414999,16392 -189404,O=C(NCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.17139387,18114 -189427,CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.11178655,22074 -189440,Cn1c(SCc2ccccc2C#N)nc2ccccc2c1=O,0,0.45675525,3952 -189444,CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.26216915,11581 -189458,Cn1ccsc1=NC(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.2506472,12302 -189463,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.10074337,22593 -189486,COc1cc(C(=O)CSc2nccn2C)cc(OC)c1OC,0,0.30777597,8990 -189490,COc1ccc(CNc2ncnc3sccc23)cc1OC,0,0.47557884,3538 -189531,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC,0,0.2714569,11003 -189532,CCc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.577378,1857 -189535,CC(C)Sc1nc2sccc2c(=O)n1-c1ccccc1,0,0.2789562,10548 -189540,O=C(Nc1ccc(Br)cc1)c1ccc2ncsc2c1,0,0.4263609,4658 -189545,C=CCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.22983256,13752 -189554,CN(Cc1c(F)cccc1Cl)C(=O)c1cnc2ccccc2n1,0,0.3002388,9376 -189562,O=C(CSc1ncn[nH]1)NCc1ccccc1Cl,0,0.10880436,22237 -189570,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C,0,0.26730028,11255 -189572,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15198274,19540 -189591,COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cn1,0,0.32647377,8100 -189600,Cc1cc(C(=O)NC2CCCc3ccccc32)ccc1[N+](=O)[O-],0,0.5081169,2942 -189609,CC(C)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.2666252,11288 -189622,CCN(CC)c1ccc(C=Nc2cccnc2Cl)c(O)c1,0,0.9024779,54 -189626,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccccc1F,0,0.56173736,2078 -189631,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.42476907,4698 -189657,COc1cccc(CN(C)C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1OC,0,0.40026158,5385 -189660,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1,0,0.289574,9961 -189678,COc1ccccc1C(=O)OCC(=O)NC1CCCC1,0,0.09211011,22939 -189703,CN1CCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)CC1,0,0.29218695,9819 -189718,Cc1cc(SCc2ccccc2C)nc(=O)[nH]1,0,0.18147472,17342 -189719,Cc1cc(SCc2cccc([N+](=O)[O-])c2)nc(=O)[nH]1,0,0.24847537,12457 -189721,Cc1cc(SCC(=O)c2cccc([N+](=O)[O-])c2)nc(=O)[nH]1,0,0.3129357,8733 -189729,COc1cc(CN(C)c2ncnc3sccc23)ccc1OC(F)F,0,0.49161306,3231 -189737,Cc1cc(SCc2ccc(Cl)cc2)nc(=O)[nH]1,0,0.22299933,14226 -189748,CCCCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.3109022,8840 -189760,COc1ccc(C(=O)NC2CCCc3ccccc32)c(OC)c1OC,0,0.4843071,3381 -189774,Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1Cl,0,0.56054646,2091 -189788,O=c1cc(C(F)(F)F)nc(SCc2cccnc2)[nH]1,0,0.095112935,22832 -189789,Cc1nc(SCc2cccnc2)[nH]c(=O)c1C,0,0.12362985,21396 -189815,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3)cc2)s1,0,0.31371847,8696 -189826,CCOc1ccc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.08628902,23134 -189839,O=C(CSc1ccccc1C(=O)O)c1ccccc1,0,0.12569034,21287 -189841,CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.19657575,16225 -189864,CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.31263313,8753 -189866,CCC(CC)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.21676478,14682 -189870,CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1,0,0.41913733,4864 -189882,CCOc1ccc(-c2cccc(NC(=O)COc3ccccc3)c2)nn1,0,0.20440975,15640 -189891,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CCc3ccccc3)cc12,0,0.2826111,10345 -189895,Cc1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C,0,0.1507136,19628 -189909,CN(CCOc1ccccc1)CCOc1ccccc1,0,0.33860874,7595 -189911,COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,1,0.7976048,261 -189927,NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,0,0.4194851,4854 -189929,FC(F)Oc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.7590842,408 -189945,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O,0,0.81974936,197 -189955,CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.21193267,15032 -189963,COc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.26428315,11440 -189965,CCOC(=O)C1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.13637652,20572 -189973,COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(OC)c1OC,0,0.12727891,21195 -189989,CCN(CC)C(=O)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1,0,0.6824247,862 -189992,Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1OC(=O)N(C)C,0,0.71630764,638 -190001,Cc1c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.3834552,5921 -190002,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.13948807,20368 -190037,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.2698563,11093 -190039,COc1ccc(NC2=NCCCS2)cc1OC,0,0.3080973,8971 -190049,O=C(COC(=O)c1c(F)cccc1Cl)NC1CCCC1,0,0.082856186,23224 -190052,CC(Nc1ncnc2sccc12)c1ccccc1,0,0.32635072,8104 -190076,Cc1ccnc(NC(=O)c2ccc(Cl)s2)c1,0,0.3787089,6086 -190089,O=C(Cc1ccccc1)NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.19867165,16075 -190102,CC(C(=O)Nc1ccc(Cl)cc1)N(C)Cc1cccs1,0,0.21082337,15125 -190104,CN(c1ncnc(N)c1[N+](=O)[O-])C1CCCCC1,0,0.3251291,8151 -190127,COc1ccc(/C=N/N2C(C)CCCC2C)cc1O,0,0.21658981,14695 -190166,CC(C)CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.1507303,19626 -190175,Cc1cc(SCc2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1,0,0.18557115,17026 -190179,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.22405571,14159 -190188,Cn1cc(C(=O)O)c(-c2ccc3c(c2)OCCCO3)n1,0,0.11320105,21984 -190220,CCCS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.11549596,21864 -190228,CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.15490222,19333 -190229,Cc1ccc(COC(=O)c2ccc3ccccc3n2)cc1,0,0.2939933,9723 -190230,Oc1ccc(N2CCN(Cc3c(-c4ccccc4)nc4ccccn34)CC2)cc1,0,0.58846796,1742 -190235,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc(OC(F)F)c1,0,0.40230694,5319 -190243,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)n1,0,0.8615054,115 -190249,O=C(CCl)N1c2ccccc2SCC1c1ccccc1,1,0.9006263,57 -190265,Cn1ccnc1C(=O)c1ccccc1Cl,0,0.2522615,12217 -190270,N#CCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.16830294,18344 -190278,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12,0,0.13144353,20918 -190288,O=C(CSc1cc(Cl)ccc1Cl)NC1CCCC1,0,0.19661555,16223 -190289,O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.40233666,5317 -190294,N#Cc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.20518488,15588 -190316,O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)cc1,0,0.21139106,15068 -190319,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.2704627,11059 -190333,Cc1ccccc1NC(=O)c1ccno1,0,0.17885895,17528 -190338,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1Cl,0,0.18880433,16789 -190340,COc1cc(-c2csc(NC3CCCCC3)n2)cc(OC)c1OC,0,0.51229304,2877 -190354,O=c1[nH]c2ccccc2nc1Cc1ccc(Cl)cc1,0,0.5256029,2643 -190361,CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.37246397,6295 -190377,Brc1ccccc1C1N=C(c2ccccc2)NO1,0,0.50188136,3050 -190385,COc1cccc(/C=C2\CC(C)Cc3c2nc2ccccc2c3C(=O)O)c1OC,0,0.75432247,435 -190413,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1F,0,0.2890486,9989 -190428,CS(=O)(=O)N1CCN=C1SCc1ccc(Br)cc1,0,0.21635121,14716 -190434,COc1ccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)cc1,0,0.1535831,19435 -190445,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.13839704,20448 -190456,Cc1cc(OC(=O)c2ccc(OC(C)C)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.3998594,5398 -190472,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.18817437,16833 -190476,CCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.19680321,16205 -190477,COc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1,0,0.7566938,421 -190485,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.22737555,13925 -190488,CCn1c(C)cc(O)c(C(=O)Nc2cccc(Cl)c2)c1=O,0,0.40709037,5170 -190511,COc1ccc(OC)c(NC(=O)CN(C)CCOc2ccc(Br)cc2)c1,0,0.3388619,7582 -190516,CC(C)Oc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.42213118,4784 -190518,CC(C)Oc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.23721927,13233 -190526,CCOc1ncccc1C(=O)NCCCSc1ccccc1,0,0.21441641,14862 -190527,CC(C)c1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.289354,9973 -190535,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1Cl,0,0.40619057,5196 -190537,CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.20623754,15495 -190559,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3C)c1,0,0.6636036,1006 -190565,Cc1ccnc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.21229793,15002 -190577,Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc(C(=O)O)cc1)CC2,0,0.7030964,722 -190580,CCc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.34939787,7140 -190582,COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O,0,0.63092184,1288 -190585,NC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.23353419,13494 -190594,Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.37580597,6179 -190603,C=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.602452,1593 -190610,Cc1cccc(N2CCN(C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C,0,0.19790326,16126 -190622,CN(Cc1ccccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.12540336,21303 -190637,CC(NC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)c(F)c1,0,0.15246257,19513 -190645,COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(OC)cc2)CC1,0,0.22028106,14431 -190669,CCOCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.18734226,16897 -190670,O=C(CC(SCCO)c1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.17249809,18025 -190691,[O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1,0,0.54764855,2295 -190693,Cc1ccc(/C=[N+](\[O-])c2ccccc2C)o1,0,0.64086056,1203 -190701,Cc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1C,0,0.10462109,22429 -190704,CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1774295,17636 -190705,CC1CN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC(C)O1,0,0.48293033,3405 -190716,Cc1cc(C)n2nc(SCc3cccc(S(=O)(=O)N(C)C)c3)nc2n1,0,0.19280696,16493 -190722,CC(C)Cn1c(-c2cccnc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.16300295,18742 -190734,COC(=O)c1ccc(OC(=O)c2cccnc2SC)cc1,0,0.21445596,14858 -190742,COc1cc(CC(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.27584103,10728 -190745,CC(=O)c1ccc(OCCCC(=O)NC2CCCCC2C)cc1,0,0.17832628,17560 -190746,CC(=O)Nc1ccc(OCCOc2ccccc2C(C)=O)cc1,0,0.25076923,12293 -190766,COc1ccc(CC(=O)NCC2CCCCC2)cc1OC,1,0.22271585,14251 -190768,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.27440587,10823 -190775,COc1ccccc1/C=C1\N=C(C(C)(C)C)OC1=O,0,0.27567646,10743 -190789,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)c1,0,0.28421235,10266 -190801,CN(C)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21,0,0.2472849,12525 -190806,CN(CCC#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.17815416,17576 -190850,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.3171891,8513 -190860,CC(C)CNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.12150041,21522 -190916,Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc21,0,0.5516968,2235 -190917,NC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.29851517,9486 -190923,Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.26152644,11624 -190924,COc1ccccc1CNc1ncnc2sccc12,0,0.39278626,5634 -190930,COc1ccc(CCNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.22544985,14053 -190940,CCc1ccc(-c2ccc3nnc(SC)n3n2)cc1,0,0.26159263,11623 -190941,Cc1cccc(NC(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)c1,0,0.20268044,15768 -190942,COc1ccccc1-c1ccc2nnc(SC)n2n1,0,0.37951642,6057 -190944,COc1ccc(CCN(C)Cc2c(O)ccc3cc(Br)ccc23)cc1OC,0,0.5749076,1882 -190951,CC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.23311697,13526 -190983,CN(C)C1(CNC(=O)c2cccc(C#N)c2)CCCCC1,0,0.21977367,14474 -190984,CC(Sc1nccn1C)C(=O)c1ccc(Br)cc1,0,0.27755696,10640 -190989,COc1ccc(N2CCN(C(=O)CCc3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.38129738,6000 -190995,COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)c1,0,0.34257144,7412 -191020,CCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1,0,0.3681038,6462 -191025,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCC(C)C3C)o2)cc1,0,0.2474703,12511 -191047,COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.12617046,21249 -191049,COc1ccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)cc1,0,0.35552615,6909 -191079,COc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1,0,0.5656137,2030 -191108,CN(C)C(CNC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.4118817,5057 -191131,CCN(CC)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.22737555,13926 -191147,CN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,0,0.2254098,14059 -191148,COc1ccc(OC)c(C(=O)NC2CCSc3ccccc32)c1,0,0.394918,5559 -191162,Cc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1,0,0.24978957,12372 -191168,CN(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1,0,0.30130762,9319 -191169,COc1cccc(NC(=O)CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.21856779,14562 -191170,CN(C)c1cccc(C(=O)NNC(=O)CSc2ccccc2)c1,0,0.18553956,17031 -191171,O=C(CN1CCN(c2ccc(O)cc2)CC1)N1CCc2ccccc21,0,0.20520516,15587 -191189,CCN(CC)S(=O)(=O)c1cccc(C(=O)OC2CC(C)OC2=O)c1,0,0.1147827,21901 -191194,Cc1c(O)ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1O,0,0.35085696,7098 -191203,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)Nc1nccs1,0,0.1554682,19276 -191210,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.21746169,14637 -191212,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.29411194,9716 -191213,CN(C)C1(CNC(=O)Cc2ccccc2F)CCCCC1,0,0.19198348,16568 -191228,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.37685144,6147 -191238,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.13920894,20391 -191265,Cc1ccc(NC(=O)CS(=O)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.25843135,11819 -191289,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1c(F)cccc1F,0,0.084649146,23174 -191303,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.12711366,21203 -191316,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.24068545,12969 -191335,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.12260932,21458 -191340,CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)CC1,0,0.14320324,20120 -191341,CCc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.12812343,21136 -191361,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccc(F)cc1,0,0.22488509,14096 -191366,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)c1,0,0.07962848,23316 -191376,COc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.18135163,17354 -191391,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.17585549,17751 -191397,CCCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.114121825,21930 -191400,COc1ccc(CNC(=O)CN(Cc2ccccc2F)C(=O)c2csnn2)cc1,0,0.17479199,17836 -191411,COc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.15703288,19165 -191418,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)c1,0,0.19098736,16645 -191447,COc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2C,0,0.2533333,12140 -191459,CCc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.12741888,21181 -191473,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccc(F)cc1,0,0.21827467,14577 -191525,Cc1ccccc1CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccco1,0,0.08393571,23194 -191535,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(C)=O)c2)cc1OC,0,0.21044894,15167 -191554,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.20774601,15399 -191564,CC(C)c1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.18018301,17431 -191601,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1ccncc1,0,0.13559559,20620 -191613,CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1,0,0.26865506,11174 -191620,O=C1COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1,0,0.28335598,10304 -191629,CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.15579318,19246 -191632,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.3880236,5768 -191639,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.06325497,23643 -191644,NC(=S)N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12,0,0.3682538,6457 -191646,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC,0,0.62544143,1343 -191647,Cc1c(Br)c(O)c(Br)c(O)c1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.31673634,8539 -191666,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])o1,0,0.8866684,76 -191677,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.118663885,21659 -191700,Cc1c(O)ccc2c(=O)c(Oc3ccccc3)coc12,0,0.5814688,1807 -191703,CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)N(C)C)ccc1-2,0,0.68324673,857 -191715,CC1=C(C(N)=O)C(c2ccc(Cl)cc2)n2nc(CCCO)nc2N1,0,0.25365672,12114 -191733,CC1CN(S(=O)(=O)c2ccccc2)CN1C(=O)N1CCOCC1,0,0.14941023,19732 -191738,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)nc1C,0,0.27583632,10729 -191758,O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.17211345,18058 -191778,O=C(O)c1ccc(N/N=C/c2ccncc2)cc1,0,0.55493,2181 -191781,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1OC,0,0.13763781,20493 -191863,CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1,0,0.14725855,19885 -191865,Cc1cc2oc(=O)sc2cc1NS(=O)(=O)c1ccccc1,0,0.3945515,5573 -191880,O=C(NCCCNC(=O)c1ccccc1F)c1ccco1,0,0.14995794,19688 -191911,Cc1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.19827276,16105 -191917,COc1ccccc1NC(=O)COC(=O)c1ccccn1,0,0.10573143,22382 -191918,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.1692857,18265 -191943,O=C(O)CCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCC(=O)O)cc2)cc1,0,0.14165564,20234 -191945,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,0,0.49458957,3181 -191951,Cc1ccc(S(=O)(=O)c2ncccc2N)cc1,0,0.41293305,5031 -191953,CC(=O)NCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.10441367,22444 -191962,O=C1CNC(=O)/C(=C\c2ccccc2)N1,0,0.45197052,4063 -191982,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccco1,0,0.118952796,21649 -191993,Nc1nnc2c(C(F)(F)F)nc3ccccc3n12,0,0.36053646,6721 -192005,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccncc1,0,0.088285856,23064 -192007,O=C(COc1ccccc1)NCC1COc2ccccc2O1,0,0.15341178,19447 -192009,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5cccs5)C4)nc32)c1,0,0.14908895,19763 -192021,COc1ccc(-n2nc3c(c2NC(=O)CCCl)CSC3)cc1,0,0.44035676,4327 -192055,O=C(O)c1ccccc1C(=O)Nn1cnnc1,0,0.11767331,21716 -192070,CC(=O)c1cccc(NC(=O)COC(=O)c2ccccn2)c1,0,0.089111276,23034 -192074,CCc1ccccc1NC(=O)COC(=O)c1cccs1,0,0.12354351,21401 -192076,O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccccc1F,0,0.33179206,7879 -192100,COc1ccccc1C(=O)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.19383782,16414 -192103,O=C1c2cccc3cccc(c23)C(=O)N1c1cccc(O)c1,0,0.5827989,1796 -192108,Cc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)s1,0,0.71946543,614 -192110,NC(N)=NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1,1,0.7190978,618 -192111,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.17313872,17966 -192127,COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)OC,0,0.23272707,13562 -192135,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.07125695,23511 -192162,CCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.1676938,18385 -192163,CCOC(=O)CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.11721929,21740 -192181,CC(O)CNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.29101694,9877 -192186,COc1ccc(OC)c(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1,0,0.37966356,6051 -192192,CCOC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.46176597,3831 -192201,CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)cc12,0,0.45904267,3894 -192202,C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.7064134,703 -192209,CCOc1ccccc1N=Nc1c(C)[nH]n(C(N)=S)c1=O,0,0.27078423,11039 -192213,Cc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.2991515,9446 -192214,NCCc1nc2ccc(Cc3ccc4nc(CCN)[nH]c4c3)cc2[nH]1,0,0.53763336,2439 -192218,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.29824278,9504 -192224,CCn1cc(C(=O)NCCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.3281908,8013 -192228,C=Cc1ccc(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1,0,0.44649696,4170 -192233,O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl,0,0.798669,257 -192259,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.22365427,14190 -192276,Cc1c(Cl)cccc1NC(=O)CC1Oc2ccccc2NC1=O,0,0.27601495,10723 -192295,CCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.3939761,5592 -192313,CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21,0,0.24859552,12447 -192342,COc1cc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc(OC)c1OC,0,0.6306362,1291 -192343,Cc1ccc2c(c1)c1n[nH]c(=S)nc1n2CCc1ccccc1,0,0.69426095,784 -192344,COc1ccc(OC)c(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)c1,0,0.7548227,430 -192361,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.28851596,10019 -192362,CC(=O)Nc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,0,0.16018192,18937 -192379,CCN(CC)CCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.084466755,23179 -192383,CCCCN(CC)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.33798665,7615 -192384,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.20346797,15714 -192398,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.1503296,19658 -192404,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(C(=O)O)cc1,0,0.07636161,23406 -192407,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)cc3)C(=O)N=C2S1,0,0.4394278,4353 -192410,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12,0,0.5415536,2381 -192452,COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1OC,0,0.42592016,4669 -192453,CCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.48710865,3320 -192472,Cc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2)n1,0,0.57650393,1865 -192479,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O,0,0.3051027,9122 -192498,O=C(O)c1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)cc1,0,0.49095532,3242 -192499,Nc1nc(Cl)cc(Oc2ccc([N+](=O)[O-])cc2)n1,0,0.3242305,8193 -192596,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(F)cc1,0,0.12801099,21147 -192606,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.14355618,20096 -192630,NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1,0,0.22122382,14364 -192675,CCC(C)c1ccc(-n2c(=O)c3ccccc3n3c(=S)[nH]nc23)cc1,0,0.16110815,18866 -192679,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2,0,0.24843407,12461 -192680,CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O,0,0.24344589,12775 -192682,CC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)cc1,0,0.20399462,15671 -192694,COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)oc12,0,0.36014405,6738 -192725,O=c1[nH]c(C(F)(F)F)nc2ccc3ccccc3c12,0,0.5562495,2165 -192743,Cc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Cl,0,0.15176924,19554 -192756,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.3241495,8195 -192762,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)cc1,0,0.259387,11760 -192769,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1,0,0.114405766,21921 -192775,Cc1ccc(CSc2[nH]c(=O)ncc2C)cc1,0,0.22212163,14293 -192782,O=C(Nc1ccc(F)cc1F)c1ccc2ncsc2c1,0,0.35893425,6787 -192789,COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1,0,0.5431842,2348 -192792,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.43044886,4556 -192848,COC(=O)Cc1csc(NCc2ccccc2)n1,0,0.17688818,17681 -192874,CCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.3599877,6743 -192889,CN(C)c1ccc(NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.35020426,7113 -192895,CCCNC(=O)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.26320595,11516 -192912,CC(Sc1nnc(CC(C)c2ccccc2)n1N)C(N)=O,0,0.16546685,18573 -192924,CCOc1ncccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.21911506,14525 -192926,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.1793571,17495 -192947,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc([N+](=O)[O-])c1O,0,0.7341576,540 -192949,NC(=O)COC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12,0,0.08557744,23157 -192960,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1,0,0.4581031,3916 -192973,Cc1cnc(=O)[nH]c1SCc1ccc(C(F)(F)F)cc1,0,0.2325224,13573 -192977,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1,0,0.4329826,4504 -192997,CC(C)CN(C(=O)c1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.2254669,14051 -193006,COc1ccc(OC)c(NC(=O)CCNC(=O)c2ccco2)c1,0,0.1555869,19259 -193008,NC(=O)c1ccc(NC(=O)c2cncn2-c2ccccc2)cc1,0,0.32604393,8113 -193029,COc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.20721589,15438 -193078,CC(C)(C)c1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.43387675,4477 -193080,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.2842787,10262 -193081,O=C(N/N=C/c1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.53222346,2541 -193093,O=C(O)CNC(=O)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)NCC(=O)O)cc3)c(F)c2F)cc1,0,0.13192618,20888 -193110,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1,0,0.23800068,13173 -193117,O=C(CNC(=O)c1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.1612193,18858 -193123,CN1CCN(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1,0,0.8759669,89 -193136,Cc1ccc(NC(=O)CNCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N(C)C,0,0.36869067,6439 -193139,COc1ccc(CCN2C(=O)c3ccccc3NC2c2cc(Cl)c(O)c(OC)c2)cc1,1,0.72452396,585 -193152,Cc1ccccc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.12503478,21325 -193159,O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F,0,0.14300708,20143 -193168,O=C(CCc1c[nH]c2ccccc12)N1CCCC1,0,0.20331256,15725 -193171,COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc(OC)c1,0,0.22156972,14341 -193213,NC(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1,0,0.31969008,8397 -193222,COc1ccc(CNC(=O)C(C)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2170073,14660 -193248,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.22644278,13984 -193254,O=C(N/N=C/c1ccco1)C(O)C(O)C(=O)N/N=C/c1ccco1,0,0.38666758,5822 -193256,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(Cl)cc1,0,0.35264274,7025 -193261,CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1,0,0.5610573,2086 -193263,C=CCn1c(SCc2ccc(Br)cc2F)nc2cc(C(=O)O)ccc2c1=O,0,0.14312987,20129 -193293,COc1ccc(C(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1OC,0,0.42876956,4586 -193312,CC(C)NC(=S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1,0,0.27446422,10818 -193334,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1C,0,0.59684205,1644 -193347,COC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C,0,0.3443868,7350 -193406,Cn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccccc1,0,0.3627653,6645 -193425,COc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.60182256,1601 -193433,COc1ccc(C2N(C(=O)N(C)C)CCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.27063784,11049 -193446,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.13886805,20418 -193463,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10274665,22510 -193467,COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.20224531,15806 -193487,CCCn1c(C)nc2cc(Cl)c(N3CCN(c4nc(-c5ccc(C)cc5)cs4)CC3)cc21,0,0.7554774,428 -193494,CCc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.21726121,14648 -193497,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.2276197,13908 -193506,COc1cc(/C=N/NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC,0,0.63490665,1246 -193512,COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1,0,0.1603901,18925 -193520,COc1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.5120157,2883 -193522,CCc1ccccc1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.38217548,5960 -193527,CCn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.09814666,22709 -193556,COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.10790117,22277 -193564,COc1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccc(OC)cc3)C2)cc1,0,0.2409058,12951 -193566,CC1CCCC(C)N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.15955478,18987 -193570,CSc1nsc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1,0,0.18306231,17227 -193589,CC(C)NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21,0,0.07785068,23372 -193601,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.19697416,16194 -193605,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0,0.43222487,4524 -193610,CNCC(O)c1ccc(O)cc1,0,0.25925943,11765 -193644,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.0941787,22880 -193685,CC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C,0,0.11702507,21752 -193689,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1,0,0.12587865,21274 -193718,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2ccccn2)N[C@H]1c1cccc(F)c1,0,0.24134085,12920 -193739,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.077429086,23384 -193781,Cc1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccc(C)cc6)nn5)O4)O3)nn2)cc1,0,0.29702395,9573 -193784,c1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccccc6)nn5)O4)O3)nn2)cc1,0,0.27474114,10804 -193788,CCCCC[C@H]1CN(CCCC)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.11402456,21932 -193802,O=C(Nc1ccc2c(c1)OCO2)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.13152811,20912 -193831,CCCCCc1ccc(-c2cn(CN3C(=O)c4ccccc4C3=O)nn2)cc1,0,0.27514863,10779 -193860,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccc(F)cc1)O3,0,0.15638669,19210 -193885,O=C1CCC(O)CCN1CCSc1ccccc1,0,0.12604816,21260 -193890,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1,0,0.19104241,16642 -193897,Nc1c(Cl)cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1Cl,0,0.6415604,1194 -193899,CCCn1c(C(C)Nc2nc(-c3cc(Cl)c(N)c(Cl)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.78692,305 -193913,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1Br,0,0.23459706,13437 -193914,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(C)o3)cc2)c1,0,0.7206106,607 -193919,Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3C)c2)o1,0,0.6935991,791 -193929,CCC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1,0,0.3323246,7851 -193966,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NC2CC2)CC1,0,0.17843547,17556 -193975,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.40495867,5239 -193976,Cc1ccc(S(=O)(=O)N2CC(=NN=C(N)N)C2)cc1,0,0.23273683,13560 -193991,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.4832909,3397 -193996,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccccc2C)cc1,0,0.18578261,17012 -194000,CCOc1cc(C(=O)Nc2cccc(OCC(=O)N3CCOCC3)c2)cc(OCC)c1OCC,0,0.1491312,19756 -194019,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CCCCC1,0,0.1378213,20476 -194032,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.18320571,17214 -194035,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCC(C)CC3)ccc21,0,0.22825019,13867 -194043,Cc1nccn1CCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.1345284,20694 -194081,CC(=O)c1cc2c(cc1NC(=O)CCn1cnnn1)OCO2,0,0.105715856,22384 -194090,CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1,0,0.19151498,16606 -194099,CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.2685722,11180 -194107,Cc1ccc(CNC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.2230526,14225 -194117,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1,0,0.35073325,7104 -194136,CCOC(=O)C1CCN(C(=O)c2cc3cc4ccc(OC)cc4nc3o2)CC1,0,0.35293403,7015 -194162,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(OC(C)C)cc1,0,0.2554576,12019 -194171,CSc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1,0,0.50041956,3077 -194180,Cc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(C(C)N)n5CCCO)CC3)n2)cc1,0,0.7505746,450 -194187,CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(C)c3C)ccc21,0,0.18257679,17257 -194188,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.20185423,15835 -194217,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.13433248,20710 -194231,CC1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)C1,0,0.060341097,23689 -194261,CCN(CC)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1,0,0.22097814,14377 -194264,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C,0,0.25250265,12196 -194265,COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.25262913,12186 -194299,Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15242209,19516 -194315,CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.1169693,21756 -194319,CCOc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OCC,0,0.13929996,20383 -194339,COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.1400238,20333 -194347,COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18625222,16977 -194355,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.17823435,17571 -194373,CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.16530712,18581 -194377,C=CCn1cc(C(=O)NCCOC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.25485778,12057 -194386,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C)cc3)o2)cc1,0,0.32405356,8200 -194387,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.10784086,22283 -194397,COc1cccc(-c2nc(CS(=O)CC(=O)NC(C)CCc3ccccc3)c(C)o2)c1,0,0.19005352,16708 -194405,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.1362269,20586 -194406,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCC3C)c(C)o2)cc1,0,0.10784344,22282 -194425,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CN1CCOCC1,0,0.45992213,3877 -194427,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.18582535,17006 -194430,Cc1cc(C)c(C(=O)NNC(=O)c2cccnc2)c(C)c1,0,0.31693473,8530 -194436,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.43958613,4349 -194460,COc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1OC,0,0.19973278,15998 -194466,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1,0,0.15504059,19317 -194467,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN1CCCC(C)C1,0,0.11163974,22086 -194478,O=C(N/N=C/c1ccccc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.4336275,4484 -194492,COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc(OC)c1OC,0,0.6048458,1571 -194502,O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1cccnc1,0,0.39910403,5423 -194503,COc1ccc(CC(=O)N/N=C(/C)CC(=O)N(C)c2ccccc2)cc1,0,0.24678984,12564 -194509,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)COc1ccc(C)cc1Br,1,0.268773,11162 -194511,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2C)o1,0,0.20500012,15607 -194515,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.14630383,19947 -194517,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1,0,0.14233455,20191 -194521,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1OC,0,0.33878276,7588 -194537,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)NC1CCCC1,0,0.1275663,21172 -194540,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccn2)c(C)o1,0,0.16035978,18927 -194548,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCc3ccccc3)c(C)o2)cc1,0,0.066309854,23598 -194554,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)c1,0,0.08960551,23023 -194568,CC1CCCCN1CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.5537728,2210 -194594,CCc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1,0,0.6298328,1297 -194606,CCCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.11714111,21745 -194613,CN1C(=O)C(=Cc2cn(CC(=O)N3CCCC3)c3ccccc23)C(=O)N(C)C1=O,0,0.23338047,13507 -194630,Cc1c(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.33281124,7829 -194631,COc1ccccc1C(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.3671314,6498 -194647,COC(=O)/C=C1\SC(=NC(=O)c2cccc([N+](=O)[O-])c2)NC1=O,0,0.48951453,3273 -194686,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.045636892,23796 -194689,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(F)cc3F)c(C)o2)c1,0,0.07889632,23337 -194700,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccco2)c(C)o1,0,0.12049155,21568 -194704,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NC1CC1,0,0.07993108,23308 -194723,CC1CCCCN1CCCNC(=O)c1c(O)nc2ccccn2c1=O,0,0.2752498,10768 -194728,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCN1CCCC1,0,0.056800205,23721 -194756,Cc1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.2566395,11928 -194768,Cc1onc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-],0,0.3284288,8007 -194775,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.058856733,23704 -194800,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)c1,0,0.10119512,22572 -194805,Cc1onc(C(=O)NC2CCCCC2)c1[N+](=O)[O-],0,0.18416396,17142 -194820,Cc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-],0,0.29844317,9493 -194821,Cc1onc(C(=O)N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-],0,0.15645233,19202 -194825,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Nc1ccc(F)cc1,0,0.14071368,20296 -194840,Cc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.142911,20152 -194841,Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.1376524,20491 -194848,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.14881727,19779 -194863,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1,0,0.2595621,11748 -194913,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)cc1OC,0,0.3751704,6208 -194964,Cc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.10164711,22552 -194991,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)cc1,0,0.20955244,15249 -194994,Cc1nc2ccccc2c2oc(C(=O)NCCCN3CC(C)CC(C)C3)cc12,0,0.47790778,3502 -195004,COc1cccc(NC(=O)c2ccc3c(c2)N(C)CCS3)c1,0,0.34190568,7443 -195005,CCCCN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1,0,0.07365919,23457 -195010,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2,0,0.26475713,11400 -195012,CCN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)Cc1ccccc1,0,0.084909976,23168 -195015,CC1=Nc2cc(C(=O)N3CCCC3)ccc2Sc2c(C)ccc(C)c21,0,0.750675,449 -195016,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)N1CCOCC1,0,0.06108496,23679 -195042,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.17412189,17890 -195063,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)c3ccccc3c2=O)cc1,0,0.19548337,16300 -195074,COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1,0,0.1110214,22108 -195078,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1Cl,0,0.13224387,20868 -195081,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3c2=O)cc1,0,0.287476,10075 -195087,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1,0,0.11564677,21852 -195092,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1,0,0.28348827,10301 -195093,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.2507631,12295 -195097,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.21267882,14982 -195103,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)c(OC)c1,0,0.16983347,18218 -195142,CCOC(=O)C1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.121267475,21528 -195153,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1OC,0,0.22537503,14061 -195156,CCOc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c2cccnc12,0,0.5840793,1783 -195157,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCC3)c21,0,0.18575636,17013 -195171,CC1CCCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1,0,0.18661106,16953 -195173,COCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.16509011,18596 -195188,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(SC)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C,1,0.40199238,5327 -195195,COc1ccccc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.18676423,16945 -195223,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCCCC1,0,0.10731947,22312 -195240,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1OC,0,0.122816056,21448 -195268,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12,0,0.22270727,14252 -195286,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN(C)C)C4C(=O)NC2CCCC(C)C2C)c1,0,0.42776978,4619 -195299,COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N4CCCC(C)C4)cc3nc2s1,0,0.15851048,19050 -195305,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCOCC1,0,0.23674029,13276 -195310,COc1cc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc(OC)c1OC,0,0.3749069,6215 -195315,COc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.1699149,18212 -195319,CCCCN(C)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.25408784,12097 -195326,Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.16964196,18233 -195330,O=C(CCNS(=O)(=O)c1cccc2nonc12)Nc1ccc(Cl)cc1,0,0.1854212,17042 -195331,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.17310216,17970 -195353,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.09794815,22715 -195380,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,0,0.3309478,7909 -195381,O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccco2)on1,0,0.494889,3178 -195383,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.4563981,3968 -195391,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.1676396,18394 -195412,O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCC2,0,0.2096533,15246 -195421,CCc1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.46819085,3693 -195429,COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1OC,0,0.4689535,3685 -195434,O=C(Nc1cccnc1Cl)c1cc(-c2cccc(O)c2)on1,0,0.5895312,1725 -195443,CCOC(=O)C1CCN(C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1,0,0.17690063,17679 -195461,CCOc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.23731187,13225 -195472,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br,1,0.4803478,3455 -195503,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc(C)cc1,0,0.26946712,11117 -195507,Cc1cc(C(=O)N/N=C/c2ccc(C)s2)n[nH]1,0,0.58939576,1727 -195509,CCOc1ccccc1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,0,0.6030251,1587 -195514,COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.24962491,12386 -195541,CCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc1,0,0.566023,2020 -195576,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1,0,0.18929505,16756 -195586,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC)ccc1OC(=O)c1ccco1,0,0.42988107,4560 -195589,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1,0,0.1879329,16852 -195593,CC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,0,0.23809671,13169 -195596,CC(=O)N1c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2CC1C,0,0.26368332,11481 -195612,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1,0,0.28559363,10184 -195619,COc1cccc(-c2cc(C(=O)N3CCOCC3)no2)c1,0,0.24047911,12985 -195625,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1,0,0.2944614,9702 -195626,CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C,0,0.27879256,10557 -195639,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccccc2)CC1,0,0.52363497,2680 -195654,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1,0,0.13703087,20536 -195663,COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.22269309,14254 -195664,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Br)c1,0,0.15314099,19471 -195669,COc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.20738497,15421 -195676,Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)sc3nc12,0,0.5166156,2791 -195685,O=C(N1CCN(c2ccccc2F)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18147926,17341 -195690,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2)cc(OC)c1,0,0.30016202,9380 -195695,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1,0,0.42285663,4765 -195699,Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.3138097,8691 -195707,Cc1ccc(-c2noc(CCC(=O)NC3CC3)n2)cc1,0,0.115690745,21850 -195708,Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCOCC2)cc1,0,0.2560032,11973 -195710,NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1,0,0.21916717,14521 -195736,CCOc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.2938938,9735 -195743,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.23769397,13193 -195750,COc1cccc(NC(=O)c2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)c1,0,0.12590949,21271 -195752,CCCOc1ccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1,0,0.13681576,20547 -195790,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c(=O)n2[nH]1,0,0.18871087,16796 -195796,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.14933152,19739 -195797,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)n2[nH]1,0,0.27445737,10821 -195799,CCC(Cc1ccccc1)NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.25739315,11872 -195803,Cc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.44927385,4117 -195806,CCc1nn2c(=O)c(S(=O)(=O)Nc3cccc(F)c3)c(C)nc2s1,0,0.26047903,11680 -195809,COc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1OC,0,0.2314419,13641 -195810,CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccccc21,0,0.6605949,1032 -195813,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3C)cc21,0,0.31722444,8512 -195826,COc1ccccc1C(=O)NCCN=C1NS(=O)(=O)c2ccccc21,0,0.20573202,15544 -195827,Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1,0,0.28391016,10281 -195832,COc1ccc(OC)c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.28171793,10398 -195841,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccc(OC)cc2)c1=O,0,0.20502332,15605 -195848,O=C(Cn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,0,0.14783816,19847 -195852,O=S(=O)(Nc1ccc(Cl)cn1)c1cccs1,0,0.34047002,7507 -195856,COc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.25507993,12043 -195860,O=C(CCCn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCO2,0,0.15101752,19602 -195862,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c1CN1CCCC1,1,0.5746352,1892 -195869,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)cc1,0,0.2902438,9920 -195883,CNc1c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c(=O)oc2ccccc12,0,0.21066257,15146 -195917,Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.44204107,4294 -195923,CN1CCC(N(C)C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.37830338,6100 -195929,O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)CC1,0,0.4214362,4803 -195960,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3C)ccc21,0,0.22638775,13990 -195961,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)cc1,0,0.17883654,17531 -195966,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2)cc1NN1CCCCC1,0,0.3010327,9332 -195967,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cc(F)cc2F)cc1NN1CCCCC1,0,0.27500337,10788 -195984,COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN4CCCC4)cc3N(C)C2=O)cc1OC,0,0.7245356,584 -195994,Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1,0,0.38149205,5991 -195999,CCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1,0,0.44645312,4171 -196002,Cc1ccc(S(=O)(=O)Nc2ccc(O)c3cccnc23)cc1,1,0.8220409,190 -196028,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1=O,0,0.28075963,10452 -196040,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1Cl,0,0.06908387,23545 -196059,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21,0,0.30170074,9299 -196060,CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)CC1,0,0.35903886,6784 -196061,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)o2)cc1,0,0.14693657,19908 -196084,COc1cccc(/C=C2\Sc3ccc(C(=O)NCC4CCCO4)cc3N(C)C2=O)c1,0,0.65732515,1063 -196092,Cc1oc2c(cc(NS(=O)(=O)c3ccc(F)cc3)c3ccccc32)c1C(=O)O,0,0.55184793,2232 -196112,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.20022593,15955 -196117,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(Br)cc1,0,0.13476561,20680 -196118,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.1693085,18264 -196127,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1,0,0.24704358,12546 -196133,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1,0,0.2485114,12454 -196145,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1c(F)cccc1Cl,0,0.13629977,20580 -196146,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(Br)cc3C)cc2)no1,0,0.16098343,18879 -196150,Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c(C)c1,0,0.38728946,5799 -196165,Cc1sc2ncn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1,0,0.18897645,16777 -196176,CCc1nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2nc1CC,0,0.62555486,1342 -196187,COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.3194637,8410 -196188,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.14877744,19782 -196221,O=C1Cc2cc(S(=O)(=O)Nc3ccccc3Cl)cc3c2N1CCC3,0,0.2682258,11203 -196222,O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.25034937,12323 -196240,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.18650575,16960 -196245,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nc2n[nH]c(C)c2c1=N,0,0.6866424,832 -196252,COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c(OC)c1,0,0.15555383,19264 -196275,Cc1cc(S(=O)(=O)N2CCCCC2)c(C)s1,0,0.21998313,14460 -196277,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21913147,14524 -196280,COc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC,0,0.16611187,18524 -196293,Cc1ccc(C)c(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.30190775,9284 -196300,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C)cn3)C2)c(C)n(C)c1C,0,0.24685898,12561 -196302,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccccc4Cl)cc1c32,0,0.2559486,11977 -196310,CCOCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C)ccc2c1=O,0,0.18345587,17196 -196316,COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.3239701,8207 -196341,Cc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1,0,0.26878685,11161 -196356,CC1CCCC(C)N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.1874901,16883 -196357,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2572483,11881 -196362,COc1ccc(N2CCN(CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1,0,0.31734532,8507 -196377,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.16631128,18502 -196379,COc1ccccc1C(=O)NC(=S)Nc1cccc2cc(O)ccc12,0,0.6866429,831 -196380,Cc1cc(OC(C)C(=O)NCC2CCCO2)cc(C)c1Cl,0,0.18984446,16722 -196389,Cc1cc(NC(=O)COc2ccc(F)c(Cl)c2)no1,0,0.15759309,19123 -196423,COc1ccc(CNC(=O)CCC(=O)c2ccc(C)cc2)cc1OC,0,0.1345746,20693 -196427,COc1ccccc1N1CCN(C(=O)c2sc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3c2C)CC1,0,0.27121288,11012 -196429,O=C(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.16684856,18462 -196464,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.18172713,17316 -196465,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N(C)C2CCCCC2)o1,0,0.18280418,17242 -196467,CCN1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.13844539,20445 -196479,CCOCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.28741366,10080 -196491,COc1ccc(OC(C)C(=O)NC2CCCCCCC2)cc1,0,0.19482273,16342 -196500,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1,0,0.14290869,20153 -196540,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)cc21,0,0.20502329,15606 -196558,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2F)CC1,0,0.16193472,18816 -196576,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1,0,0.19583623,16275 -196588,COc1cc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc(OC)c1OC,0,0.23847045,13133 -196593,COc1ccc(CN2CC(C(=O)NCCCN3CCCCC3)CC2=O)cc1,0,0.11934621,21626 -196619,CC1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1,0,0.59064037,1709 -196628,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.19649367,16232 -196629,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(OC)cc3)C2)CC1,0,0.16414356,18667 -196630,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)CC1,0,0.20350654,15709 -196665,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)c1,0,0.1698523,18215 -196669,CC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.07407515,23447 -196671,CC1CCCCN1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.057701062,23713 -196677,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.20772025,15401 -196688,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15774457,19115 -196700,Cc1cccc(C)c1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.18737772,16895 -196703,Cc1nn(C(C)C(=O)NCCC2=CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.11554087,21859 -196705,Cc1nn(C(C)C(=O)NC2CCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.17763327,17615 -196724,CCOC(=O)C1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.07234582,23491 -196727,Cc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.11201459,22060 -196752,Cc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.23435327,13451 -196764,Cc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.19220905,16554 -196771,CCc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.09390745,22888 -196775,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)C1,0,0.17862499,17546 -196776,COc1ccc(CN2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1,0,0.23588425,13337 -196786,CN1CCN(CCCNC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.07432839,23439 -196791,COc1ccc(-c2nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3nc2-c2ccc(OC)cc2)cc1,1,0.8084308,230 -196819,Cc1ccccc1CCNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.14247936,20182 -196899,O=C(CCN1CCOCC1)Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.18206763,17288 -196901,CCOC(=O)Cn1ccc(NC(=O)COc2ccc(F)cc2F)n1,0,0.09658771,22779 -196913,COC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.11205139,22056 -196935,CC(CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.2311832,13658 -196944,CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.11058908,22134 -196972,O=C(NCc1ccccn1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.123457804,21405 -197006,CC(C)(C)n1nc2c(c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])CS(=O)(=O)C2,0,0.37794042,6113 -197011,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2Cl)CC1,0,0.11064216,22130 -197012,COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(C)C)C2,0,0.40423605,5257 -197018,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc12,0,0.26876372,11164 -197020,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(OC)cc1,0,0.16114151,18863 -197021,Cn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.16837192,18335 -197029,O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.16627435,18508 -197035,COc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.2521311,12228 -197044,Cc1cccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.16121487,18859 -197065,COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CS(=O)(=O)C3)cc1,0,0.13318245,20792 -197066,CCOc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.3794223,6063 -197074,COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1,0,0.23035918,13714 -197075,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1,0,0.1480844,19831 -197087,Cc1cc(C)cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.23202303,13603 -197127,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1cccs1,0,0.21342622,14932 -197128,COc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1,0,0.16280624,18755 -197133,CC(C)(C)n1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.19464736,16357 -197134,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.15516274,19306 -197151,COc1cccc(/C=N/NC(=O)c2ccncc2)c1OC(=O)c1ccc(Br)cc1,0,0.6132712,1483 -197155,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccn1,0,0.24111617,12939 -197171,COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.37117785,6351 -197174,COc1ccc(OC)c(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.33317384,7816 -197182,COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(C)=O,0,0.21506146,14805 -197190,COc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c1,0,0.24374698,12760 -197208,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC(C)C2)cc1,0,0.19831508,16100 -197210,COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.11194767,22065 -197211,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.12397918,21380 -197215,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3cccc(C)c3C)cc2)nc(C)n1,0,0.32383657,8211 -197222,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccoc1C,0,0.18806542,16846 -197228,O=C(c1cc(Cl)ccc1OCc1ccccc1)N1CCOCC1,0,0.18830264,16824 -197239,Cc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.1766854,17700 -197251,O=C(NCc1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.21424687,14881 -197258,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1,0,0.12230057,21479 -197272,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC(C(F)(F)F)C1,0,0.25983143,11726 -197290,CCN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.3176746,8490 -197297,O=C(Cn1ccc([N+](=O)[O-])n1)NCC1CCCO1,0,0.12300326,21437 -197298,COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.5357912,2474 -197307,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1Br,0,0.23647462,13294 -197309,Cc1ccc(SCC(=O)NC2CCCCCC2)cc1,0,0.21112363,15099 -197311,Cc1occc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.35338303,6994 -197329,CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.24887271,12427 -197342,CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3897035,5711 -197352,Cc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.22902839,13809 -197356,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCCCCC1,0,0.13917223,20395 -197360,COC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.14708002,19900 -197362,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1,0,0.16570951,18557 -197364,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O,0,0.07002607,23534 -197374,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCCC2)CC1,0,0.19057423,16675 -197398,CCN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1,0,0.77299076,358 -197406,CN(C1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.24083686,12957 -197445,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(OC)cc2)c2ccccc2)cc1,0,0.42091042,4818 -197459,CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1,0,0.19562237,16293 -197464,C=CCc1ccc(OC)cc1,0,0.3231531,8243 -197486,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.21397251,14898 -197492,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.3328827,7825 -197510,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.2978849,9521 -197528,CCc1noc(C)c1C(=O)N1CCC(CCC(=O)Nc2cccc(C)c2)CC1,0,0.23427019,13456 -197541,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1,0,0.18341473,17198 -197557,CCc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.19859731,16077 -197570,CCCn1ncc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1C,0,0.14120734,20272 -197577,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)c(F)c1,0,0.117758624,21709 -197591,COc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.298354,9497 -197593,O=C1CCC(C(=O)N2CCCCO2)CN1Cc1ccc(Cl)cc1,0,0.11953983,21618 -197597,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1C,0,0.15088846,19615 -197626,COc1ccc(OCc2cc(C(=O)N3CCCC(O)C3)no2)c2ccccc12,0,0.32382363,8212 -197630,COc1cccc2cc(C(=O)N3CCCc4ccccc43)oc12,0,0.52981377,2574 -197633,COc1cccc2cc(C(=O)NCCN3CCOCC3)oc12,0,0.2752474,10769 -197668,Cc1cc(C)n(CCNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.23571573,13348 -197671,O=C(NC1CC1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.12269049,21454 -197673,O=C(NC1CC1)C1CC(=O)N(c2cccc(Cl)c2Cl)C1,0,0.15928958,19003 -197680,COc1ccc(Cc2nc3ccc(C(=O)NC(C)c4cn(C)nc4C)cc3o2)cc1,0,0.27709502,10661 -197690,CCC(=O)C1CCCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)C1,0,0.16572207,18556 -197696,Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.14854603,19800 -197746,Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1,0,0.12348131,21404 -197748,CSCc1ccc(C(=O)NC(C)c2cnn(-c3ccccn3)c2C)o1,0,0.19369508,16425 -197758,CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C1CCOCC1,0,0.17825507,17568 -197764,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C)CCC2=O)cc1,0,0.12151726,21521 -197768,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nonc2C)cc1,0,0.255509,12013 -197770,COc1ccc(C(=O)NCc2csc(C(C)C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.14909387,19762 -197771,Cc1cc(OCc2cc(C(=O)NC(C)c3c(C)nn(C)c3C)no2)cc(C)c1Cl,0,0.25619733,11957 -197775,Cc1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cnn1C,0,0.5170742,2783 -197781,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1,0,0.32477704,8167 -197806,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1,0,0.32656413,8096 -197807,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(F)c1,0,0.10776387,22287 -197808,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.16467665,18624 -197815,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCC2CCCC2)CC1,0,0.20656985,15476 -197818,Cc1ccc(C(C)CCN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1,0,0.2139652,14899 -197822,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1C,0,0.14938757,19736 -197857,COc1cccc(CN2CC(C(=O)N3CCOCC3)CCC2=O)c1,0,0.07503378,23429 -197895,COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.3657786,6550 -197899,CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.12819743,21128 -197922,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.21266189,14984 -197930,Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.16264687,18768 -197933,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.16614571,18518 -197959,CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3c(OC)cccc3n12,0,0.20589662,15527 -197962,CCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2cc3c(OC)cccc3n12,0,0.17267726,18005 -197984,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1OCC,0,0.0780522,23365 -197994,O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21,0,0.3843717,5898 -197998,COCCN1CCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1,0,0.25709733,11895 -198003,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.10848302,22250 -198013,CCN(CC)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.124860294,21331 -198052,CC(=O)c1cc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)[nH]n1,0,0.3949477,5558 -198067,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC[C@H]1CO,0,0.20327954,15730 -198071,Cn1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cn1,0,0.108902514,22228 -198076,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCC(=O)N(C2CC2)C1,0,0.11262779,22020 -198079,CC(C)c1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1,0,0.216188,14733 -198083,O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(CCc2ccccn2)C1,0,0.097276084,22746 -198091,Cc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1C,0,0.24254234,12849 -198104,Cc1cnc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cn1,0,0.21307608,14956 -198108,CC(=O)c1ccc(OCC(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1,0,0.16418427,18666 -198109,Cc1ccc(NC2CCCN(C(=O)CCC3(C)CC3)C2)cc1C,0,0.15026675,19663 -198110,O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCOc1cccnc1,0,0.115049236,21885 -198118,O=C(c1cn2ccccc2n1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.13465793,20688 -198122,CCc1ccc(S(=O)(=O)N2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.22480564,14100 -198136,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccn3)cc2)CC1,0,0.11959731,21616 -198137,COc1ccc(OC)c(S(=O)(=O)NC(C)c2cnn(-c3ccccn3)c2C)c1,0,0.35185945,7058 -198142,CCC1CCCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.14302729,20141 -198144,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)C1CCC1,0,0.19079,16659 -198154,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(C)CC2)no1,0,0.27085638,11036 -198155,Cc1nn(C(C)C)c(C)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1,0,0.37733057,6135 -198159,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CC3)C2)cc1OC,0,0.15664656,19188 -198186,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C=O)cc2)CC1)c1ccccc1,0,0.28494525,10219 -198187,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nonc2C)c(F)c1,0,0.22554319,14046 -198204,COc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1,0,0.26619682,11314 -198206,O=S(=O)(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,0,0.3007239,9350 -198233,COc1ccccc1CN1CC(C(=O)NCc2ccc(SC)cc2)CCC1=O,0,0.14221479,20197 -198242,Cc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)cc1C,0,0.35351416,6989 -198245,CC(=O)Nc1cccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1,0,0.51385957,2849 -198249,COc1cccc(CN2CC(C(=O)NCCOc3cccnc3)CCC2=O)c1,0,0.08575525,23150 -198264,C/C=C(\C)CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.32030007,8362 -198274,CCN(CCn1cccn1)C(=O)c1cc(COc2ccccc2SC)on1,0,0.2808854,10440 -198278,COCc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1,0,0.21386951,14905 -198292,COC(=O)c1cccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)c1,0,0.2893316,9974 -198314,CCc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.06742444,23580 -198329,Cc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1C,0,0.2599797,11717 -198344,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCO3)C2)CC1,0,0.08384166,23199 -198348,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.2689898,11142 -198362,CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1,1,0.42598435,4667 -198370,CSCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1,0,0.3136277,8702 -198393,COc1cccc(CN2CC(C(=O)N(C)CCc3ccccc3)CCC2=O)c1,0,0.17635703,17721 -198410,CCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.23045151,13710 -198412,COc1ccc(NC2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1,0,0.24263713,12844 -198422,O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1,0,0.4175072,4906 -198430,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)cc1OC,0,0.27187788,10981 -198433,COc1ccc(NC2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1,0,0.1817425,17315 -198437,CCC(O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.15777132,19112 -198450,Cc1cccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)c1,0,0.08867558,23048 -198478,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCCC3C)cc12,0,0.23857538,13120 -198489,CC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.24451274,12715 -198490,CCn1c(C)c(C)c2cc(C(=O)NCCN3CCOCC3)ccc21,0,0.35676673,6859 -198514,CCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.1312298,20926 -198515,Cc1cc(C)cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.26367742,11483 -198516,COc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCOCC4)c(C)n(C)c3C)CC2)cc1,0,0.19544494,16304 -198519,Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(CN2CCCCCC2)o1)CCCC3=O,0,0.18884598,16786 -198520,Cc1ccn(C(C)CC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.36205596,6669 -198533,Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21,0,0.3984762,5443 -198548,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.26313764,11522 -198555,CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(OC)cc3)nc2s1,0,0.11696409,21757 -198559,Cc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1C,0,0.089761384,23016 -198583,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1C,0,0.22230142,14279 -198598,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccccc2OC)CC1,0,0.27175245,10985 -198638,Cc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.2684517,11187 -198646,Cc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.2684517,11188 -198653,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N(C)Cc2ccco2)c(C)n1C,0,0.17772804,17604 -198669,COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(C)c(C)c2)c[nH]1,0,0.38233322,5956 -198690,Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1,1,0.75648177,422 -198734,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1,0,0.382012,5965 -198740,COc1ccccc1N1CCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)CC1,0,0.4711351,3628 -198750,Cc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2C)c1,1,0.52868927,2592 -198763,Cc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c(C)c1,0,0.50755155,2950 -198768,COc1ccccc1CNC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12,0,0.06264589,23653 -198786,O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)Nc1cc(F)ccc1F,1,0.124201365,21367 -198787,CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.29382184,9738 -198803,CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.2585673,11813 -198809,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)co1,0,0.42345345,4741 -198814,O=C(Nc1nnc2n1CCS2)c1ccc(Br)o1,0,0.13841566,20447 -198821,COc1ccccc1CNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21,0,0.18274055,17243 -198831,O=S(=O)(c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2c1)N1CCCCC1,0,0.41892016,4869 -198837,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.16741963,18417 -198838,CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.23516555,13393 -198839,Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.21064651,15147 -198840,COC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.2015124,15846 -198849,Cc1ccc(C)c(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.20825066,15354 -198856,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccccc1Cl,0,0.17770347,17607 -198868,Cc1cc(C)n(CCC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.3154928,8596 -198878,COc1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1,0,0.29630765,9609 -198882,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCCCC1,0,0.31683347,8535 -198908,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1,0,0.31262854,8754 -198918,CC(C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.1068359,22336 -198922,O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)NC1CCCC1,0,0.1494479,19729 -198925,Cn1cnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.24230641,12868 -198934,Cc1cccnc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.0925777,22926 -198938,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)s2)on1,0,0.48356116,3392 -198956,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cc(C)on3)c2)on1,0,0.64020336,1206 -198957,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21,0,0.6766435,905 -198961,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.18765341,16870 -198985,COc1cc(NS(=O)(=O)c2cn(C)cn2)cc(OC)c1OC,0,0.37139472,6343 -198997,CCOc1ccccc1CNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.105521746,22392 -199003,Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1,1,0.60948175,1519 -199026,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1C,0,0.28523612,10205 -199033,COc1ccc(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)cc1,0,0.29116896,9867 -199044,COc1ccccc1CNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O,0,0.09954313,22643 -199059,Cc1ccnc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)c1,0,0.68141276,876 -199076,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCC1,0,0.13868992,20434 -199082,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nsnc4c3)CC2)c1,1,0.58315086,1791 -199103,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1,0,0.18516873,17060 -199107,O=C(NCCc1ccccc1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.30535442,9102 -199115,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(F)c1,0,0.111850336,22071 -199148,COc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1,0,0.23273355,13561 -199150,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1,1,0.31417105,8671 -199158,COCCN(Cc1ccc(C)c(Br)c1)C(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1,0,0.19592981,16270 -199195,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.19027244,16693 -199207,CCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1,0,0.24059653,12975 -199210,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21,0,0.3954118,5534 -199236,Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21,0,0.43432587,4468 -199238,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(C#N)c2)c(C)n1C,0,0.23948088,13056 -199241,Cc1cc(C)cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.24678311,12565 -199259,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)s1,0,0.11759824,21717 -199273,CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O,1,0.9580626,10 -199300,CSc1ccccc1OCc1cc(C(=O)NCCN2CCCc3ccccc32)no1,0,0.50739026,2953 -199301,COc1cccc(CN2CC(C(=O)N3CCN(C(C)C)CC3)CCC2=O)c1,0,0.10944787,22194 -199313,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCCN4CCOCC4)cc3o2)cc1,0,0.4161367,4943 -199315,CSc1ccccc1OCc1cc(C(=O)NCCc2nc(C)cc(C)n2)no1,0,0.47643462,3523 -199320,COc1ccc(C(=O)NC2CCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.16591373,18532 -199325,O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccccn2)CC1,0,0.15882,19038 -199331,COc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c(OC)c1,0,0.10605154,22365 -199355,Cc1ccccc1OC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.10110364,22579 -199356,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCn2cncn2)cc1,0,0.16655084,18480 -199358,COCC1CCN(C(=O)c2cc(COc3ccc(C)c(C)c3)on2)C1,0,0.23543306,13366 -199362,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1,0,0.17336737,17948 -199384,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3noc4c3CCCC4)C2)CC1,0,0.12751968,21174 -199404,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1,0,0.21869889,14557 -199425,Cc1cnc(CN(C)C(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)[nH]1,0,0.100423336,22608 -199469,CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1,0,0.19791666,16123 -199471,CC(C)Cc1ccc(CN2CCCC(NC(=O)c3ccnn3C)C2)cc1,0,0.23790877,13179 -199475,COc1cccc(CN2CC(C(=O)NCc3ccc(Cl)s3)CCC2=O)c1,0,0.170517,18178 -199479,Cc1csc(CNC(=O)c2cc(COc3c(C)cccc3C)on2)n1,0,0.2882658,10032 -199509,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3cccs3)c2C)cc1,0,0.40263042,5308 -199525,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccccn1,0,0.53716934,2448 -199544,COc1ccc(OCc2cc(C(=O)N3CCSCC3)no2)c(Cl)c1,0,0.3247489,8169 -199552,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CC(C)CC(C)C1,0,0.134838,20675 -199553,CCOC(=O)N1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.15064755,19634 -199555,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c1,0,0.26609802,11321 -199564,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.23628476,13303 -199565,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCCCC1,0,0.1887176,16795 -199568,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)CCO)sc2N2CCOCC2)cc1,0,0.19530709,16312 -199570,COc1ccccc1CNC(=O)Cn1cccc1C(=O)c1ccccc1C,0,0.21910025,14526 -199577,CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c2cc3occc3n12,0,0.19049482,16679 -199587,CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.116500095,21789 -199611,COc1cccc(CNC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1,0,0.34649694,7254 -199667,COc1ccc(F)c(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1,0,0.20795815,15371 -199673,Cc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.42127702,4810 -199678,Cc1cc(C)c(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)c(C)c1,0,0.17948732,17484 -199694,COc1ccc(OC)c(S(=O)(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1,0,0.2184806,14564 -199695,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCCCC1=O,0,0.07407301,23448 -199716,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1nc(C)cs1,0,0.16168718,18839 -199731,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCCCCC2)cc1,0,0.28900602,9992 -199743,Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1,0,0.1253482,21307 -199765,Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C,0,0.31586948,8581 -199783,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC(C)C2)s1,0,0.3022549,9264 -199787,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1,0,0.21688366,14673 -199793,CCOC(=O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.15123728,19592 -199822,COc1ccc(CCN2CC(C(=O)N3CCC(O)(c4ccccc4)CC3)CCC2=O)cc1,0,0.13180582,20894 -199823,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCn2ccnc2C)cc1C,0,0.23978366,13029 -199833,COc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1OC,0,0.383188,5932 -199835,Nc1c(C(=O)N2CCCCCC2)oc2ccccc12,0,0.15481715,19337 -199842,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCc2ccccn2)C1,0,0.09524609,22826 -199849,Cc1cccc(C)c1OCc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C2CC2)no1,0,0.35971275,6755 -199868,CC1CCCC(C)N1CCCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.40825313,5138 -199901,Cc1cc(C)cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1,0,0.33493888,7739 -199917,Cc1ccc(C)c(NC2CCCCC2NS(=O)(=O)c2ccccc2)c1,0,0.25050688,12311 -199919,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.17256662,18017 -199942,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2Cl)CC1,0,0.27964312,10512 -199956,COc1cccc(CN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)c1,0,0.13700312,20538 -199961,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1,0,0.11601787,21831 -199964,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.25596157,11976 -199971,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(F)c(C)c3)nc2n1,0,0.18556415,17027 -199985,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CN2CCCCC2=O)cc1,0,0.12366141,21395 -199988,Cc1nc(C(C)NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)cs1,0,0.22445899,14124 -200010,Cc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl,0,0.3577248,6829 -200014,CCC(C(=O)N1CCCCCC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.122544125,21462 -200015,CCc1nn(C(CC)C(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3occc3n12,0,0.26176393,11610 -200044,O=C(c1nc2ccc(Cl)cn2c1CN1CCCC(CO)C1)N1CCc2ccccc2C1,0,0.4961231,3152 -200052,CC(C)c1nc2cc(C(=O)N(C)C3CCOCC3)ccc2o1,0,0.25057444,12307 -200063,COc1ccccc1CN1CC(C(=O)NCCC2=CCCCC2)CCC1=O,0,0.08218589,23242 -200086,Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)sc2n1,0,0.28047216,10465 -200089,COc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(C)c2)c1,0,0.13698363,20539 -200093,CN1C(C)(C)c2ccccc2OS1(=O)=O,0,0.27665684,10690 -200153,O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCc1ccccn1,0,0.25429535,12086 -200170,CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccco4)CC3)sc2n1,0,0.20262668,15777 -200181,Cc1cnc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)[nH]1,0,0.3860828,5841 -200224,CCc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.27310878,10896 -200233,CN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16973375,18228 -200238,CCCN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17739166,17638 -200241,COc1cccc(CN(C(=O)COc2ccc(C)cc2)C2CCS(=O)(=O)C2)c1,0,0.19072466,16662 -200242,Cc1cccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccccc3)CC2C)c1,0,0.21492119,14819 -200249,CCCOc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.15986279,18968 -200276,COc1ccccc1N1CCN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.44451547,4222 -200288,CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1,0,0.11569419,21848 -200294,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(C3CC3)C2)CCCCC1,0,0.09270944,22924 -200304,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(F)cc3)ccc21,0,0.20080869,15895 -200305,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1OC,0,0.4326123,4513 -200310,COc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)cc1,0,0.24723123,12530 -200314,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccccc3Cl)ccc21,0,0.15819857,19075 -200318,CCOC(=O)C1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.08560923,23156 -200327,Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.17978162,17459 -200333,Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl,0,0.25451705,12077 -200354,CCCN1CCN(CCCNC(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.27661318,10693 -200379,Cc1c(C(C)NC(=O)c2cc(COc3cccc4cnccc34)on2)cnn1C,0,0.3149058,8624 -200384,COc1ccc(CCN2CC(C(=O)NCc3nc(C)c(C)s3)CCC2=O)cc1,0,0.18229596,17271 -200399,COc1cccc(CN(C(=O)c2ccccc2Cl)C2CCS(=O)(=O)C2)c1,0,0.24122913,12930 -200404,CCOC(=O)c1c(S(=O)(=O)NCC(C)c2ccccc2)c(C)n(C)c1C,0,0.2869827,10102 -200405,CCOCC(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.13407972,20727 -200418,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.28701913,10101 -200421,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2cccc([N+](=O)[O-])c2)CC1,0,0.23288357,13547 -200459,COc1cccc(OC)c1C(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12,0,0.25637546,11945 -200471,Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.4420572,4291 -200479,CCOC(=O)c1c(S(=O)(=O)N(C)C2CCCCC2)c(C)n(C)c1C,0,0.21148738,15059 -200509,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.19632104,16241 -200513,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.16951108,18247 -200517,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21,0,0.3686936,6438 -200527,CCc1nc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)no1,0,0.10921533,22211 -200530,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)cc1F,0,0.16589954,18533 -200531,CCCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)c(C)n1,0,0.20424479,15650 -200536,CCOC(=O)c1c(S(=O)(=O)NCCc2ccccc2)c(C)n(C)c1C,0,0.24305208,12807 -200544,CCOC(=O)c1c(S(=O)(=O)N2CCN(C)CC2)c(C)n(C)c1C,0,0.18338726,17199 -200562,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccn3)CC1)CC(C)O2,0,0.17069371,18164 -200570,CCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.29201442,9828 -200574,O=S(=O)(c1ccccc1)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1,0,0.15301128,19482 -200577,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.34815118,7190 -200595,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.18253852,17260 -200596,COc1cc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.2870714,10099 -200616,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1CC(=O)Nc1ccc(Br)cc1,0,0.30214715,9271 -200683,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14378199,20090 -200688,Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1C,0,0.29360303,9745 -200701,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)c1,0,0.23924392,13068 -200707,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)c(OC)c2)c1N,0,0.48949856,3275 -200744,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1,0,0.15301862,19479 -200768,CN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccccc1Cl,0,0.6587346,1045 -200770,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.1650032,18604 -200816,CCc1ccc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.24463281,12704 -200823,C/C=C(\C)CN1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.2816194,10403 -200855,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)C1,0,0.3100034,8880 -200856,CC(=O)c1ccc(N2CCN(C(=O)c3noc4c3CSc3ccccc3-4)CC2)cc1,0,0.469909,3663 -200866,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(Br)c1,0,0.29899883,9456 -200879,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC1CCCCC1C)OCC(=O)N2,0,0.26242456,11561 -200884,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.30441973,9156 -200910,Cc1ccc2c(=O)cc(C(=O)NC3CCS(=O)(=O)C3)oc2c1C,0,0.3733545,6266 -200934,Cc1nnc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1,0,0.25924382,11766 -200936,NC(=O)C1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.15022154,19668 -200941,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1,0,0.169519,18244 -200955,CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.13400276,20733 -200990,CN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.3098148,8885 -200992,CCc1nn(CC(=O)N2CC(C)CC(C)C2)c(=O)c2cccn12,0,0.08484414,23172 -201011,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1,0,0.27628726,10709 -201016,CC(=O)N1CCOc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(Cl)cc21,0,0.30034417,9367 -201017,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.15432729,19376 -201025,COc1ccc(C(CNC(=O)COc2ccc(Cl)cc2C)N2CCCCC2)cc1,0,0.3060373,9073 -201031,CCc1nonc1NC(=O)c1oc2c(C)c(C)ccc2c1C,0,0.59709966,1641 -201046,O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(C2CCOCC2)CC1,0,0.31380773,8692 -201062,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cc(C)ccn3)cc2NC1=O,0,0.2224479,14265 -201073,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc21,0,0.23540579,13372 -201081,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)cc1,0,0.5638275,2046 -201085,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)Cc4cccc(Cl)c4)o3)CC2)c1,0,0.572522,1915 -201110,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.20307152,15745 -201117,O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2)s1)C1CCCCC1,0,0.15135863,19582 -201118,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1,0,0.3632741,6629 -201138,Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)CC2)c1,0,0.49920055,3094 -201158,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)CC1,0,0.12436178,21351 -201159,COCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.13243411,20854 -201185,O=C(Nc1ccc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1)C1=CSCCO1,0,0.16080871,18895 -201189,Cc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1,0,0.1727369,18000 -201197,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(C)cc2)c[nH]1,0,0.20409055,15665 -201206,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)ccc3O)=C2)cc1OC,0,0.45353535,4026 -201212,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C)CC3)=C2)cc1,0,0.1919976,16567 -201213,CCc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.40248373,5313 -201215,CCc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12,0,0.17776144,17600 -201224,COc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1,0,0.35597187,6886 -201229,COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.21203454,15022 -201230,O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.2570035,11904 -201239,O=C1COc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2N1,0,0.3385771,7598 -201265,COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCCC5)CC4)nnc(C)c3c2C)cc1,0,0.368049,6463 -201271,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.23654877,13290 -201291,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)c(Cl)c3)cc2CC1C,0,0.19130418,16617 -201303,CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCCC3C)c2)SCCO1,0,0.113918394,21937 -201307,CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCC(C)C3C)c2)SCCO1,0,0.107294165,22313 -201309,CCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=C(C)OCCS3)cc2)CC1,0,0.22725162,13935 -201328,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCCc1ccc(Cl)cc1,0,0.11172688,22079 -201353,CN1C(C(=O)NCc2ccco2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.21388197,14902 -201361,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CC(C)O2,0,0.061561424,23670 -201364,CC1CN(C(=O)CCC(=O)NCCCc2ccccc2)c2ccccc2O1,0,0.09452591,22861 -201367,CC1CCN(C(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.14375882,20092 -201386,Cc1c(C(=O)Nc2cc(F)ccc2F)sc2nc3n(c(=O)c12)CCCCC3,0,0.23909713,13076 -201422,CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.21505846,14807 -201434,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.23875709,13108 -201443,Cc1cc(C)cc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c1,0,0.3739202,6239 -201451,CC1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)C2)CC1,0,0.13375941,20753 -201463,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)cc2CC1C,0,0.21925563,14513 -201482,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCC3)s2)c1,0,0.1807443,17395 -201499,Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.20454016,15633 -201500,CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.16578414,18548 -201548,CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.41176102,5061 -201557,CCCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.23156804,13635 -201561,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(OC)c1,0,0.17015831,18199 -201563,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,0,0.23005864,13734 -201582,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.09558314,22811 -201588,O=C1CSc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2N1,0,0.24631009,12602 -201591,CC1Sc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2NC1=O,0,0.24369144,12763 -201602,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2,0,0.4602724,3864 -201603,O=C1CSc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1,0,0.28720152,10092 -201616,CCCOc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.23970196,13037 -201630,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2CC1C,0,0.11379977,21950 -201635,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3C)cc2CC1C,0,0.15051964,19643 -201639,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ncccc4C)CC3)cc2CC1C,0,0.15582561,19241 -201653,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.16727626,18430 -201659,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1,0,0.18179765,17308 -201681,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc(OC)c1,0,0.21438025,14867 -201684,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.19086887,16650 -201695,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1C,0,0.1619417,18814 -201701,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Br)c1)CC(C)O2,0,0.11664891,21774 -201702,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCCCC1)CCO2,0,0.12906288,21075 -201713,O=C(CCC(=O)N1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1,0,0.105408326,22397 -201716,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)cc1,0,0.1457521,19989 -201727,COc1ccc(-n2ccn(CC(=O)Nc3ccc(OC)cc3OC)c(=O)c2=O)cc1,0,0.21928865,14510 -201735,CC(=O)c1cccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)c1,0,0.28059465,10457 -201752,COC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC2C)cn1C,0,0.49136657,3237 -201759,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21,0,0.23992036,13022 -201796,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.21371156,14916 -201807,NS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.25454783,12073 -201831,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.17760615,17620 -201835,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.20795473,15372 -201850,CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.16755311,18402 -201862,Cc1ccc2c(cnn2C(=O)CCCC(=O)NC(C)c2ccccc2)c1,0,0.20252943,15786 -201864,O=C(Nc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.34123027,7476 -201873,CCOc1ccc(CNC(=O)CCC(=O)n2nc(C)c3ccccc32)cc1,0,0.23781745,13183 -201880,CC(=O)c1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1,0,0.3296254,7961 -201885,CCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.14000425,20336 -201914,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.23877878,13107 -201923,COc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.31323832,8720 -201930,CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1)c1ccccc1,0,0.16978662,18224 -201944,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.15148465,19570 -201956,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1C,0,0.19680642,16204 -201962,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14499588,20022 -201982,COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1,0,0.49179292,3230 -201997,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccco1,0,0.14377171,20091 -202030,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)cc1F,0,0.12806325,21144 -202033,COc1ccc(OC)c(S(=O)(=O)Nc2cc(C)on2)c1,0,0.30370203,9187 -202034,Cc1ccccc1OC(C)C(=O)N1CCN(c2ccccn2)CC1,0,0.2450075,12684 -202036,Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1,0,0.108612396,22246 -202053,O=C(CSc1nnc(COc2ccccc2)o1)NC1CC2CCC1C2,0,0.10636806,22353 -202097,O=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.14983103,19699 -202102,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NCc1cccnc1,0,0.17302914,17975 -202106,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)c1)n(C)c(=O)c(=O)n2C,0,0.18146376,17345 -202111,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.36096814,6707 -202117,COc1cccc(OCc2cc(C(=O)N(C)C3CC(C)(C)NC(C)(C)C3)no2)c1,0,0.25580603,11990 -202127,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c1,0,0.18519874,17057 -202130,CCc1ccc(CNC(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)nc1,0,0.113502055,21963 -202137,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccccc1Cl,0,0.16018672,18936 -202143,COc1ccccc1OCCCC(=O)Nc1nnc(C2CCCO2)s1,0,0.20199604,15823 -202145,COc1ccc(N2CCN(C(=O)COc3cccc4ccccc34)CC2)cc1,0,0.2525252,12193 -202151,COC(=O)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1,0,0.24343188,12776 -202264,CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.23948358,13055 -202294,Cc1ccc(N2CC(C(=O)Nc3ncc([N+](=O)[O-])s3)CC2=O)cc1,0,0.36951503,6412 -202312,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1,0,0.23014893,13730 -202333,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)no1,0,0.10216428,22530 -202334,COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.30467445,9142 -202359,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21,0,0.2184651,14566 -202365,COc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.25609156,11964 -202376,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.12326362,21419 -202377,Cc1cccc(C)c1OCC(=O)NC1CC1,0,0.094088264,22882 -202411,CC1CCCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1,0,0.29231408,9812 -202420,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCCCC1,0,0.27966928,10510 -202421,CN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.102941975,22503 -202429,CC1CCCC(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1C,0,0.26030606,11695 -202433,O=C(CCc1nc(-c2ccccc2F)no1)Nc1cccnc1,0,0.18317397,17217 -202447,CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.10939935,22198 -202456,O=C(COc1ccc(Cl)cc1Cl)N/N=C/C1CC=CCC1,0,0.29180562,9836 -202465,O=C(NC(=S)N1CCOCC1)c1ccc(F)cc1,0,0.31984478,8384 -202486,O=C(NCc1ccc(Cl)cc1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.11897966,21647 -202489,Cc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.1636211,18698 -202490,CC(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.21643119,14709 -202498,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1,0,0.47195393,3607 -202503,CC(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.19956726,16008 -202512,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.21923476,14515 -202518,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1cccnc1Cl,0,0.22120616,14366 -202540,O=C(N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1)c1cccnc1,0,0.4208292,4822 -202556,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c1,0,0.2239553,14169 -202559,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.31125474,8823 -202571,Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1C,0,0.6728498,934 -202575,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCCC4)nn23)CC1,0,0.17783578,17591 -202580,COc1cc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc(OC)c1,0,0.24526992,12666 -202598,COc1cc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc(OC)c1,0,0.24298382,12812 -202601,CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)c1cccc(C)c1,0,0.18712181,16916 -202618,CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1,0,0.24789622,12486 -202620,O=C(NCC1CCCO1)C(=O)N/N=C/c1cccc(Cl)c1,0,0.20238915,15795 -202627,CC1Cc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc2N1C(=O)C1CC1,0,0.23333111,13513 -202628,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCCCC1,0,0.17042632,18184 -202633,CCCn1c2ccccc2c2cnn(CC(=O)N3CCOCC3)c(=O)c21,0,0.06417628,23631 -202645,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3OC)nnc12,0,0.08096656,23283 -202663,CC1CCN(c2ccc3nnc(CCC(=O)Nc4cccc(F)c4)n3n2)CC1,0,0.17687358,17683 -202674,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(F)cc5)n4n3)CC2)c1,0,0.2733793,10876 -202692,O=C(N/N=C/c1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1,0,0.16742375,18416 -202693,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N2CCCCCC2)c1,0,0.24314693,12800 -202696,CCOc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccccc3n2)cc1,0,0.63999724,1208 -202701,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.17337807,17947 -202726,O=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCc1ccco1,0,0.14760421,19869 -202727,Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCCCC5)nn34)CC2)c1,0,0.2243188,14133 -202732,COc1cc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc(OC)c1OC,0,0.28033215,10471 -202739,CCC1Sc2ccc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)cc2NC1=O,0,0.19180097,16583 -202754,CCc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1,0,0.4344729,4464 -202764,Cn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cn1,0,0.19847707,16088 -202765,CSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.32779747,8027 -202804,COc1ccccc1CN1CC(C(=O)NCCCc2ccc(F)cc2)CCC1=O,0,0.104906276,22420 -202808,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccc1N1CCOCC1,0,0.4980198,3116 -202812,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1,0,0.42801523,4614 -202815,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCCC1,0,0.22244634,14266 -202819,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(C)c1,0,0.15026058,19665 -202820,COc1ccc(C(=O)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1,0,0.37922958,6069 -202827,Cc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.20005484,15975 -202836,COc1ccc(OCC(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.4473361,4158 -202848,CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.21695395,14664 -202858,COCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,0,0.11069484,22125 -202875,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)c1,0,0.1928837,16488 -202882,COc1ccc(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.2086464,15317 -202886,Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,0,0.1347502,20682 -202891,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1,0,0.4520063,4062 -202900,COc1cccc(CN2CC(C(=O)N3CCCC3)CCC2=O)c1,0,0.100880206,22588 -202947,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCCC1,0,0.28764474,10064 -202958,CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1,0,0.29866534,9481 -202967,CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1C,0,0.10582579,22375 -202997,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C,0,0.10005895,22622 -203002,CCOc1cccc(-c2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.14455062,20046 -203013,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(F)c(F)c1,0,0.11541321,21867 -203031,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1,0,0.28764474,10065 -203072,COc1c(C)cccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1C,0,0.12045999,21571 -203089,Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c1,0,0.29742846,9557 -203099,Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(C)c(=O)c2c1C,0,0.2474755,12509 -203120,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.17469142,17849 -203130,Cc1nc2nc(NC(=O)c3ccco3)nn2c(C)c1Cl,0,0.47320732,3580 -203137,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.12056799,21563 -203151,CC1CCCC(C)N1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1,0,0.3608338,6711 -203156,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.17469142,17850 -203174,COc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.28478953,10233 -203178,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.38576785,5853 -203189,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2F)cc1NN1CCCCC1,0,0.20252797,15787 -203223,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1,0,0.10360087,22480 -203242,O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1,0,0.2908081,9885 -203247,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.110093795,22161 -203255,O=C(CNCc1cccc(Cl)c1)N1CCc2ccccc2C1,0,0.2570128,11903 -203272,O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.9699767,7 -203306,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2,0,0.6616498,1022 -203311,O=S(=O)(NC(=S)c1ccccc1)c1ccc(Cl)cc1,0,0.4433076,4254 -203320,COc1cc(C(=O)OC2CCOC2=O)cc(Cl)c1OC,0,0.2720785,10971 -203326,Cc1ccc(COc2ccc3c(c2)OCO3)cc1,0,0.27359363,10863 -203331,COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.19115561,16635 -203332,CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.15191218,19548 -203336,O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1,0,0.09339001,22906 -203349,Cc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.25308964,12151 -203351,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.15789789,19101 -203360,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1F,0,0.09846182,22692 -203362,O=C(NCc1ccccc1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1F,0,0.18443814,17117 -203363,CC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1,0,0.31188446,8791 -203367,O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O,0,0.050749566,23766 -203385,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.15837054,19067 -203389,COc1ccc(NC(=O)N2CCCC2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.20811856,15358 -203415,O=C(CN(Cc1ccccc1F)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.122890875,21443 -203434,Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCOCC3)c2c1C,0,0.21814503,14587 -203438,Cc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.23557577,13357 -203476,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.23976378,13030 -203501,Cc1cccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2C)c1,0,0.12430437,21354 -203528,CCOc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.16786103,18371 -203529,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.20292349,15758 -203538,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.40985435,5098 -203559,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.22640143,13987 -203560,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.24237913,12865 -203563,COc1cc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c(OC)cc1Cl,0,0.18510103,17066 -203571,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1,0,0.21465449,14842 -203622,Cc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1Cl,0,0.08087363,23286 -203624,COC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,1,0.1311106,20935 -203637,COc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1,0,0.19985534,15990 -203648,COc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,0,0.22945541,13774 -203653,Cc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1,0,0.095357984,22821 -203669,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1OC,0,0.38054332,6025 -203687,Cc1ccc(S(=O)(=O)CC(=O)Nc2cc(C)on2)cc1,0,0.3597293,6754 -203698,C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1,0,0.24179758,12892 -203702,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12854151,21100 -203704,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.09651388,22788 -203710,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC,0,0.42238575,4776 -203715,O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11923567,21631 -203718,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1OC,0,0.25369215,12113 -203761,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(O)cc1,1,0.31410056,8678 -203767,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1,0,0.1205479,21567 -203770,Cn1c(CNC(=O)c2ccco2)nnc1SCCOc1ccccc1,0,0.15532877,19292 -203777,COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.28802776,10040 -203805,COc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.19459987,16360 -203819,COc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.110085264,22162 -203826,CCc1nnc(NC(=O)CCC(=O)N2CCCC(O)C2)s1,0,0.090138644,23008 -203830,O=C(/C=C/c1ccco1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.27382022,10852 -203857,O=C(O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)C2)c1,0,0.035134718,23831 -203862,Cc1cc(C(=O)Nc2cccc3ccccc23)c(C)o1,0,0.59019566,1716 -203883,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.05652509,23723 -203886,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]n1,0,0.55397296,2204 -203906,COc1ccc2[nH]c(=O)c(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1,0,0.31074172,8845 -203920,Cc1cc(NC(=O)COc2ccc(C)c(C)c2)no1,0,0.16048004,18921 -203923,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.19318564,16462 -203934,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,0,0.33392218,7780 -203939,COc1cccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.17352957,17937 -203945,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,0,0.29446405,9701 -203965,Cn1c(O)c(N=NC(=O)CNC(=O)c2ccccc2)c2ccccc21,0,0.28446501,10252 -203966,Cc1occc1C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.36363426,6616 -203971,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1ccccc1,0,0.17558408,17772 -203993,CCCC(C)NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.093769796,22894 -204010,CCOc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.29151013,9848 -204038,COc1ccccc1-c1nc(SCC(=O)N2CCOCC2)n[nH]1,0,0.17993097,17448 -204042,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1,0,0.2449755,12688 -204045,O=C(Nc1ccccc1N1CCOCC1)c1ccco1,0,0.21897696,14537 -204046,O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl)c1ccco1,1,0.9203108,38 -204053,Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.19582425,16276 -204058,Cc1nc(NC(=O)CSc2nc(N)cc(N)n2)sc1C,0,0.43288454,4508 -204060,O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1CCOCC1)c1ccco1,0,0.10378122,22474 -204063,O=C(COC(=O)c1ccco1)c1ccc(F)cc1,0,0.09622218,22793 -204068,O=C(NCCN1CCOCC1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.11375951,21955 -204080,O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccc2c(c1)OCO2,0,0.16059296,18912 -204125,Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(F)cc2)c1,0,0.091468036,22965 -204153,CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.4010885,5367 -204175,Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCOCC3)c(C)cc2C)cc1,0,0.31474033,8636 -204176,Cc1ccccc1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.1008196,22592 -204190,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.10020012,22614 -204200,O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.1623381,18786 -204210,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1,0,0.08862654,23049 -204214,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.09241157,22930 -204215,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12308529,21432 -204219,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1,0,0.0923316,22932 -204221,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccc(Br)cc1,0,0.3529107,7016 -204226,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c(OC)c1,0,0.14849818,19803 -204238,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,0,0.17228007,18045 -204241,C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1ccc(O)c(O)c1,0,0.4849399,3365 -204248,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1OC,0,0.18438359,17121 -204255,CC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1,0,0.1402885,20323 -204277,COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC,0,0.25224498,12221 -204283,NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.34212846,7432 -204295,COc1ccc(N2CC(C(=O)Nc3cccc(OC(C)C)c3)CC2=O)cc1,0,0.312121,8780 -204300,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,1,0.94528526,18 -204307,COc1cc(OC)c(OC)cc1CNCCNC(=O)c1ccco1,0,0.30564874,9087 -204328,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCC2)n1C,0,0.070503905,23523 -204340,COc1cc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc(OC)c1OC,0,0.4594386,3884 -204341,O=C(CSc1n[nH]c(Cc2ccccc2)n1)Nc1ccccc1Br,0,0.33639738,7680 -204344,Cc1ccc(S(=O)(=O)NC(=NC(Cc2ccccc2)C(=O)O)c2ccccc2)cc1,0,0.31609547,8572 -204345,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c([N+](=O)[O-])c1,0,0.12054798,21566 -204357,O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccccc1,0,0.4793592,3477 -204361,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.090260886,23005 -204366,COc1ccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1OC,0,0.33969694,7544 -204376,Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C\c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.41144234,5067 -204392,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.09339786,22905 -204408,Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1,0,0.2629075,11537 -204409,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(C)o1,0,0.13362505,20757 -204427,COc1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.27564737,10744 -204436,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl,1,0.3718131,6322 -204442,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.14906752,19765 -204464,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.08074161,23289 -204482,O=C(NCC1CCCO1)C1CC(=O)N(c2ccccc2)C1,0,0.09821606,22704 -204499,COCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.11712834,21746 -204507,Cc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.04791076,23783 -204511,Cc1ccccc1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.054191437,23743 -204513,CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.31909594,8424 -204526,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3cccc(F)c3)NC(C)=O)CC2)cc1,0,0.12136688,21524 -204530,Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cs2)cc1,0,0.27509323,10781 -204542,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)c(OC)c1,0,0.1374297,20507 -204551,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3ccccc3F)NC(C)=O)CC2)cc1,0,0.08108663,23279 -204562,CC1CCCC(C)N1C(=O)CSc1nnnn1C1CCCC1,0,0.21865442,14559 -204590,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1OC,0,0.17117064,18135 -204620,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,0,0.21506026,14806 -204643,O=C1CC(NC2CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1,0,0.20538005,15566 -204645,COc1cccc(OCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1,0,0.23353945,13492 -204649,Cc1nonc1NC(=O)CSc1nnc(N)s1,0,0.12591173,21270 -204678,COc1ccc(NC(=O)NC2(C(=O)N3CCCCC3)CCCCC2)cc1,0,0.20264061,15775 -204682,O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCCC1,0,0.18385115,17161 -204702,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,0,0.049599767,23775 -204714,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1O,0,0.18961595,16737 -204729,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,0,0.1484256,19811 -204738,O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24401207,12746 -204752,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1,0,0.17642875,17719 -204766,O=C(NCc1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.19331336,16452 -204772,COc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.13028602,20990 -204775,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.14700684,19903 -204784,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.297455,9555 -204818,COc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3F)CC2)c1,0,0.11436242,21923 -204819,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.23818032,13163 -204828,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2088234,15300 -204845,COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)C(Cc2cccc(OC)c2OC)NC(C)=O)CC1,0,0.096848615,22762 -204848,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.124566354,21341 -204859,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1,0,0.34221646,7426 -204871,CCOc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1,0,0.2001189,15966 -204873,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.16192073,18818 -204879,COc1ccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.733901,541 -204899,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1O,0,0.33406737,7773 -204909,COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.2632276,11512 -204933,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1,0,0.3715816,6332 -204936,O=C(NCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.20112443,15869 -204939,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.16621938,18512 -204941,O=C(Nc1ccccc1)/C(=C/c1ccc(O)cc1)NC(=O)c1ccco1,0,0.26148096,11628 -204948,O=C(N/N=C/c1ccccc1F)C(=O)N1CCCCCC1,0,0.40245092,5314 -204957,COc1cc(C(=O)NC2CCN(CC(=O)NC3CCCCC3)CC2)cc(OC)c1OC,0,0.19540004,16309 -204991,Cc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1,0,0.15083645,19617 -205006,Cc1cccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1C,0,0.242905,12818 -205010,Cc1cccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)c1,0,0.27568153,10741 -205018,CSc1nsc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1,0,0.23741283,13213 -205047,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(C)cc(C)c2)cc1OC,0,0.3290995,7984 -205050,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.47685954,3518 -205067,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11615348,21820 -205070,O=C(NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.17536242,17784 -205076,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.2030266,15749 -205083,Cc1cc(C)cc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.2528677,12167 -205085,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c(C)c1,0,0.21909465,14527 -205086,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccccc1,0,0.14939307,19735 -205099,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CC4CCCO4)c3nc12,1,0.97567344,4 -205105,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.22969781,13760 -205116,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccc(C)o2)c1,0,0.18398277,17150 -205124,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.103459746,22488 -205127,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.08122005,23273 -205128,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.13133013,20921 -205136,O=[N+]([O-])c1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1,0,0.23157313,13633 -205145,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1,0,0.1690192,18290 -205166,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1,0,0.20547175,15560 -205169,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.16585127,18541 -205172,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccc(Cl)cc1)C1CC1,0,0.30555096,9095 -205176,CCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.12519719,21319 -205197,CCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)s1,0,0.48357943,3390 -205198,O=C(O)c1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccco2)c1,0,0.19192293,16573 -205213,O=C(NC1CCCC1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.1503796,19653 -205219,COc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2ccccn2)c1,0,0.1483374,19819 -205241,COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.2089234,15289 -205242,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1cccc(Cl)c1,0,0.13025506,20993 -205266,COCCn1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1,0,0.18457712,17106 -205293,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.14837803,19814 -205299,Cc1ccc(N(CC(=O)NCC(O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.29576784,9638 -205307,COc1cc(SC)ccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.113355525,21976 -205329,Cc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1C,0,0.07431593,23442 -205356,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1,0,0.113758594,21956 -205377,CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1,0,0.33623174,7688 -205388,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C,0,0.18215235,17280 -205396,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,0,0.17465685,17854 -205419,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.07573908,23417 -205423,CC(C)c1nnc(NC(=O)C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1,0,0.20133832,15857 -205432,CCOc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.12305173,21433 -205437,Cc1cc(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c(C)c1,0,0.37207037,6314 -205439,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.3138621,8689 -205469,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.22149658,14345 -205473,CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.14204173,20214 -205476,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.19086787,16652 -205483,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCC(C)CC2)cc1,0,0.1600754,18950 -205486,CCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1,0,0.31390068,8688 -205490,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC1,0,0.09569196,22807 -205495,O=C(NCc1cccs1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.16565676,18561 -205498,CC(OC(=O)c1cccs1)C(=O)NC1CC1,0,0.12188886,21496 -205504,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccccc3C)CC2)cc1,0,0.22961356,13765 -205512,O=C(CN(C(=O)c1csnn1)c1ccccc1C(F)(F)F)NC1CCCCC1,0,0.1732623,17957 -205514,CCOc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1,0,0.1928076,16492 -205516,Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)NCC1CCCO1,0,0.117548145,21723 -205524,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)CC(C)C1,0,0.15509161,19310 -205558,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1,0,0.14571641,19991 -205568,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.41573015,4954 -205570,CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.19729811,16170 -205571,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1,0,0.18013048,17434 -205584,COC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,0,0.1552001,19302 -205589,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)n1,0,0.1446499,20039 -205637,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1,0,0.14572093,19990 -205649,COc1ccc(C(c2nnnn2C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18039924,17421 -205653,O=C(CSc1ncnc2sc3c(c12)CCC3)N1CCOCC1,0,0.21816672,14585 -205659,CCc1ccc(N2CC(C(=O)N/N=C/c3ccccc3OC)CC2=O)cc1,0,0.4579387,3920 -205663,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccccc1F,0,0.17943086,17489 -205668,COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3F)cc2c1,0,0.24729717,12524 -205672,O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccccc1,0,0.17294942,17983 -205682,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c(OC)c1,0,0.23083138,13683 -205683,COc1cc(S(=O)(=O)NCc2ccccc2)ccc1-n1cnnn1,0,0.2194557,14499 -205693,Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.26955688,11112 -205710,CCC(C(=O)NCC1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.120195,21586 -205720,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.13529497,20636 -205728,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1)c1ccco1,0,0.08841259,23056 -205731,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(Cl)cc1Cl,0,0.114664786,21905 -205737,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,0,0.14110501,20276 -205739,CCC(C)(C)NC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.16275886,18759 -205750,Cc1cc(C)cc(N2CC(C(=O)NC3CCCCC3)CC2=O)c1,0,0.142409,20187 -205763,CC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccccc1F,0,0.081053644,23280 -205800,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NC1CCCC1,0,0.0389556,23824 -205801,Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)s1,0,0.17779253,17594 -205811,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1351626,20651 -205814,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N12,0,0.23774603,13189 -205816,O=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCCC1,0,0.045911957,23794 -205837,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.086474955,23129 -205862,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.19438733,16372 -205880,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NC1CC2CCC1C2,0,0.11059644,22132 -205887,COc1cc(OC)cc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.16878456,18308 -205895,COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccc(OC)c(OC)c1,0,0.079809375,23313 -205900,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.112817906,22009 -205906,O=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2,0,0.12701966,21207 -205926,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.2167323,14684 -205934,CCc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.098223045,22702 -205940,CC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.13574749,20612 -205942,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.32325998,8239 -205951,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccs2)c1,0,0.2879391,10045 -205960,CC(C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1,0,0.22825433,13866 -205962,Cc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,0,0.17675643,17697 -205968,CC(C)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1,0,0.13823676,20459 -205970,CC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1,0,0.12583588,21275 -205978,CCN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.12596166,21267 -205988,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18729591,16902 -205991,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2cc(C)ccc2C)cc1OC,0,0.1417054,20233 -205994,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccco1,0,0.123099044,21430 -206021,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.09202563,22944 -206026,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.22445747,14125 -206050,COc1ccc(Cc2nnc(NC(=O)COc3ccc4c(c3)OCO4)s2)cc1,0,0.23171997,13625 -206056,CCOc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1,0,0.11001473,22168 -206058,CCOc1ccc(N2CC(C(=O)N3CCCC3)CC2=O)cc1,0,0.11001473,22169 -206062,CCOc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.11112331,22102 -206066,CCCc1cc(=O)n2[nH]c(NC(=O)c3ccco3)nc2n1,0,0.1832754,17208 -206069,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1,0,0.25075382,12297 -206073,Nc1nonc1C(=O)NCCNC(=O)c1cccc(Cl)c1,0,0.26442847,11423 -206085,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.20673332,15463 -206097,Cc1ccccc1C(=O)NCCCNC(=O)c1ccco1,0,0.18372937,17170 -206107,COc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.18021485,17429 -206114,COCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.13999905,20337 -206118,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1C,0,0.13411546,20726 -206121,Cc1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1Cl,0,0.29000026,9935 -206122,Cc1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1Cl,0,0.16877186,18311 -206124,Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.1267016,21222 -206125,Cc1ccc(NC(=O)C(C)Sc2n[nH]c(CNc3ccccc3)n2)cc1,0,0.36655545,6522 -206126,COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)c(OC)c1,0,0.27671075,10688 -206145,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.10136584,22565 -206147,CC(C)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.09374466,22895 -206155,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12905286,21078 -206165,Cc1nnc(NC(=O)C(C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)s1,0,0.19112583,16636 -206166,CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1F,0,0.31188276,8792 -206171,Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C)s1,0,0.27291054,10908 -206173,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1,1,0.43301982,4503 -206190,CCN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(OC)cc1,0,0.16772549,18384 -206221,O=C(c1ccco1)N1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.11068662,22127 -206230,CCOc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2c(C)cccc2C)C1,0,0.1789103,17525 -206234,Cc1cc(C)cc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1,0,0.118154146,21690 -206235,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)no1,0,0.08972267,23018 -206236,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.091417044,22968 -206238,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.28956205,9964 -206244,COc1cc(OC)cc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.4030684,5290 -206249,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1,0,0.14687635,19911 -206279,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.07605212,23411 -206283,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.10721566,22317 -206294,CCCn1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06264569,23654 -206347,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccccc2)n1C,0,0.12816305,21132 -206359,CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1,0,0.10099239,22584 -206376,COc1cccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.21466015,14841 -206377,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.21625102,14725 -206381,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)c(C)c1,0,0.20697579,15447 -206420,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1C,0,0.10721566,22318 -206441,Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.05140908,23761 -206457,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.2177015,14618 -206460,CC(=O)c1cc2c(cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1F)OCO2,0,0.15795244,19096 -206468,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.4431854,4258 -206472,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)no1,0,0.07864288,23348 -206473,CC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.11212049,22050 -206477,CCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C,0,0.16466749,18625 -206478,CCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C,0,0.16741396,18418 -206500,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccco1,0,0.36804512,6464 -206529,CC1Oc2ccccc2N(CC(=O)N2CCCCCC2)C1=O,0,0.05247393,23755 -206538,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.18904181,16774 -206545,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1C,0,0.16444893,18649 -206566,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1C,0,0.15560217,19257 -206568,CCc1ccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.1120674,22054 -206576,COCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.08677712,23116 -206579,Cc1nc(SCC(=O)NC2CCCC2)c2c(C)c(C)sc2n1,0,0.24066937,12971 -206606,COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.18418708,17137 -206608,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccoc1C,0,0.16493441,18607 -206623,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1,0,0.28728062,10086 -206641,CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1,0,0.17293249,17986 -206660,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1OC,0,0.21084383,15122 -206680,Cc1ccc(-c2cc(C(=O)NC3CCCCC3)no2)cc1,0,0.36328247,6627 -206682,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,0,0.20781301,15390 -206688,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18368432,17174 -206697,CC(C)(C)c1nc(SCC(=O)NC2CCCC2)c2ccccc2n1,0,0.22002749,14458 -206742,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.06694973,23588 -206746,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,0,0.13958074,20363 -206754,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.10502114,22413 -206757,COCCn1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.12608936,21255 -206787,Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C,0,0.28021103,10481 -206801,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCc2cccnc2)cc1,0,0.2790966,10542 -206824,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc2c(c1)OCCO2,0,0.21125832,15084 -206825,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1cccc(OC)c1OC,0,0.09934872,22653 -206834,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1nccs1,0,0.14579079,19985 -206838,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.093826674,22889 -206842,O=C(Nc1ccc(NC(=O)c2ccccc2Cl)nc1)c1ccco1,0,0.36396337,6606 -206845,Cc1cccc(OCC(=O)NC2CCCC2)c1,0,0.16723864,18433 -206866,O=S(=O)(NCc1cccnc1)c1ccc(Br)c2ccccc12,0,0.3904088,5696 -206869,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16344301,18716 -206874,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2)cc1,0,0.22215122,14290 -206879,CC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.06416208,23633 -206882,CCN(C1CCCCC1)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.15336111,19451 -206890,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NCCc1ccccc1,0,0.16361208,18700 -206918,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cnccn1,0,0.14892666,19770 -206922,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.15721008,19148 -206926,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,0,0.14765169,19866 -206935,Cc1ccc(NC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1,0,0.35199127,7053 -206936,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1,0,0.18131256,17359 -206939,CC(Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1nccs1,0,0.08880098,23045 -206942,O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NC1CCCC1,0,0.14164092,20237 -206952,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc(F)cc2)cc1,0,0.24148579,12915 -206955,CC(=O)c1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1,0,0.31182215,8794 -206959,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)cc1,0,0.1415055,20250 -206995,Cc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.2521709,12224 -206996,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccc(C)cc3)CC2)cc1,0,0.19914326,16044 -207001,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(C)cc3)c2=O)cc1,0,0.3174348,8502 -207004,CSc1nnc(C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)n1C(C)C,0,0.1396198,20359 -207032,COCCn1c(SCC(=O)NC2CC2)nnc1-c1ccco1,0,0.1434886,20102 -207040,COc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.29356736,9751 -207044,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.13031921,20986 -207048,COc1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.4249548,4691 -207050,COc1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.27981818,10503 -207063,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1cccnc1,0,0.11348635,21966 -207077,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccco1,0,0.28377357,10287 -207099,Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.13154936,20910 -207103,COc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1,0,0.108820155,22234 -207147,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17467643,17852 -207164,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NC1CCCC1,0,0.14888796,19772 -207176,CCOCCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.16627935,18507 -207180,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCCC1,0,0.11784792,21701 -207190,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.13341759,20775 -207236,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.19710611,16178 -207241,CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.20237517,15796 -207252,CCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)c2c(C)c(C)sc2n1,0,0.6159698,1449 -207253,CC(C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1,0,0.30327657,9216 -207258,COc1cc(SC)ccc1C(=O)NCCNC(=O)c1nonc1N,0,0.28236347,10359 -207263,COCCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.1751025,17806 -207273,CCOc1ccc(NC2=NCCCS2)cc1,0,0.319755,8387 -207289,CNC[C@@H](C)NC[C@@H](Cc1ccccc1)NCCc1ccccc1,1,0.3792122,6070 -207290,CCC[C@H](CN[C@@H](CNC)[C@H](C)O)NCCc1ccc(OC)cc1,0,0.24693349,12552 -207293,CCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCC12CCC(CC1)C2,0,0.2324489,13578 -207306,O=C1Nc2ccccc2C(=O)N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12,0,0.35101628,7094 -207311,CC[C@@]12C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.261684,11615 -207332,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.10302828,22501 -207341,COc1cc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cc(OC)c1OC,1,0.7727649,360 -207356,CC(=O)NCCc1c[nH]c2ccccc12,0,0.15990847,18962 -207367,C[C@@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5497975,2262 -207368,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.240628,12974 -207380,CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.09220887,22934 -207406,Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.31821537,8467 -207463,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1,0,0.15858504,19046 -207466,Cc1cc(Br)ccc1OCC(=O)NNC(=O)CCc1ccccc1,0,0.17844348,17554 -207471,COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1,0,0.7016056,734 -207476,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1,0,0.09747532,22736 -207479,O=C(CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1,0,0.41698015,4923 -207480,CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)CC1,0,0.3725961,6293 -207503,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,0,0.115102276,21882 -207510,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.11274705,22014 -207511,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.081310175,23268 -207512,O=C(NCC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.088066675,23069 -207537,Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccco1,0,0.24663295,12578 -207539,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1OC,0,0.19189042,16575 -207540,COc1ccc2oc(=O)c(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1,0,0.34667295,7244 -207550,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21,0,0.23660113,13287 -207557,CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccco1,0,0.1924068,16535 -207558,CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccco1,0,0.14249991,20179 -207561,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.088386156,23057 -207573,Cc1occc1-c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.15557197,19262 -207580,Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1,0,0.115970574,21832 -207595,CC(OC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.07821533,23358 -207609,CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.24660794,12580 -207632,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.14422926,20067 -207636,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.26285967,11540 -207637,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.19705191,16187 -207650,Cc1ccccc1N(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1ccncc1,0,0.25208133,12232 -207657,CCN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.31704056,8524 -207670,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.14303465,20138 -207683,CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.13277839,20823 -207685,CCOc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.17183426,18083 -207690,Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.15808101,19088 -207724,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.12312672,21427 -207734,O=C(CN(C(=O)c1csnn1)c1ccccc1C(F)(F)F)NCc1ccccc1,0,0.25249204,12197 -207742,O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1,0,0.0765063,23400 -207749,COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.23294644,13542 -207758,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22191758,14313 -207792,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.104498334,22439 -207810,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.19539939,16310 -207820,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)o1,0,0.36781254,6470 -207825,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC,0,0.11626244,21813 -207843,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc2c(c1)OCO2,0,0.8120048,223 -207850,CCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.10223214,22528 -207872,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.16402543,18674 -207881,Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1,0,0.5399347,2400 -207883,Cc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1,0,0.14309116,20131 -207902,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCCC2)c(OC)c1,0,0.16767502,18389 -207904,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.77801687,338 -207919,COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)c1ccco1,0,0.19668774,16216 -207928,COc1cccc(-c2ocnc2C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.39165065,5671 -207937,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.1139183,21938 -207949,O=C(Nc1nccs1)c1ccc2c(c1)OCO2,0,0.2641778,11449 -207969,Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(C)c1,0,0.31842917,8459 -207995,CCc1nnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,0,0.45978463,3880 -208003,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1,0,0.14843163,19809 -208011,COc1ccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.26000744,11713 -208020,CC(NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.19916828,16040 -208025,COc1ccc(C(=O)NNC(=O)C(=O)Nc2cccc3ccccc23)cc1,0,0.4267758,4642 -208033,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.16282351,18753 -208039,Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1C,0,0.3027108,9245 -208055,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.1461127,19960 -208060,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1,0,0.46587408,3743 -208062,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccccc1,0,0.06139287,23673 -208064,COc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)c1,0,0.18393804,17156 -208070,COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.1635382,18705 -208077,CN(c1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.21930176,14508 -208084,O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccnc1,0,0.27098253,11028 -208089,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.16956034,18238 -208094,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,0,0.12930903,21052 -208095,COc1cc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1,0,0.29119074,9865 -208099,COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCOCC2)cc1,0,0.4053256,5225 -208100,Cc1cc(NC(=O)C2CC2)ccc1NC(=O)c1cccs1,0,0.21443781,14860 -208117,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.22416702,14149 -208119,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1,0,0.26006582,11710 -208142,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.09055657,22997 -208162,COc1cc(C(=O)NNC(=O)c2ccco2)cc(OC)c1OC,0,0.3767393,6153 -208180,Cc1cc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)no1,0,0.23828752,13152 -208186,Cc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.10042892,22606 -208215,COc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.29895487,9459 -208218,COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.22257926,14262 -208226,O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.1806448,17401 -208229,O=S(=O)(c1ccccc1)N(CC(O)CN1CCOCC1)c1ccccc1,0,0.2805805,10459 -208230,Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.31415448,8673 -208237,O=[N+]([O-])c1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.24087036,12955 -208250,Cc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1,0,0.2190684,14531 -208261,COc1ccc(CN(CC(=O)NCCC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.1082264,22261 -208262,CC(C)CCNC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.10553456,22391 -208267,CC(C)c1nc(SCC(=O)Nc2ccc(C(=O)O)cc2)c2c3c(sc2n1)CCCC3,0,0.3489483,7158 -208291,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nncs1,0,0.1137684,21954 -208293,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.22649437,13981 -208297,COc1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1,0,0.18245365,17264 -208321,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.12023506,21584 -208327,COc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)cc1OC,0,0.23317057,13518 -208345,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.07163907,23501 -208375,COc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1,0,0.11774532,21711 -208376,CCOC(=O)c1cccc(NC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)c1,0,0.12071215,21554 -208406,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.2738501,10851 -208428,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.553579,2212 -208432,CCc1cccc(C)c1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.29488918,9676 -208436,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1,0,0.3532854,6996 -208443,CN1C(C(=O)NCc2cccs2)=CC(c2ccc(F)cc2)=NS1(=O)=O,0,0.22882472,13827 -208501,CC(C)c1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.25184295,12245 -208560,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cccc(Cl)c1,0,0.22700404,13948 -208565,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.10385884,22469 -208575,COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.32700908,8071 -208576,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.16097939,18880 -208578,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1,0,0.13412616,20724 -208597,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.19854553,16083 -208620,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(OC)c1,0,0.18524152,17053 -208623,Cc1cccc(C)c1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.10439143,22446 -208625,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.24759308,12503 -208627,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1,0,0.16638716,18494 -208649,COc1cc(OC)c(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1Cl,0,0.31333482,8713 -208660,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2,0,0.19239399,16536 -208673,Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.2000784,15972 -208683,O=C1CC(=O)Nc2cc(S(=O)(=O)NCc3cccs3)ccc2N1,0,0.25877336,11793 -208687,Cc1cc(F)ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.1801728,17432 -208688,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.19707896,16180 -208690,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1C,0,0.2996473,9413 -208692,CC(=O)N1CCOc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc21,0,0.23509908,13396 -208695,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21,0,0.23907281,13077 -208699,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)n2)cc1,0,0.13601713,20595 -208702,CC1CCCCC1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.30286422,9238 -208704,COc1ccc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.22852303,13848 -208710,COc1ccccc1CNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.10641486,22348 -208718,Cc1nnc(N2CCCC(C(=O)NCc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12,0,0.18317366,17218 -208719,COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC,0,0.43629667,4429 -208722,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1C,0,0.31675756,8538 -208727,O=C1Cc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CCC3,0,0.2010862,15870 -208732,Cc1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.36731884,6493 -208743,COc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.2658479,11337 -208750,COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.13254498,20846 -208753,COc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1,0,0.20416632,15659 -208793,COc1ccccc1NC(=O)CCn1c(=O)c2cccn2c2ccccc21,0,0.28146753,10409 -208805,COc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1,0,0.19873945,16068 -208842,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1,1,0.1502137,19669 -208845,O=C1CCCN1CCCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12,0,0.5506282,2249 -208849,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1,0,0.23377062,13476 -208858,O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.1655055,18569 -208869,COc1ccc(OC)c(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.50654423,2968 -208885,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2C)c(C)n(C)c1C,0,0.31435883,8658 -208947,Cc1ccc(CNS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.29996502,9395 -208954,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccccc1,0,0.148736,19785 -208968,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1,0,0.40306625,5291 -208977,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2)on1,0,0.3228224,8255 -208979,CC1CCC(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.15517578,19305 -208988,CN(C(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)C1CCCCC1,0,0.061953448,23664 -208989,CC1CCCCC1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.06812011,23570 -209001,O=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1,0,0.26235822,11565 -209011,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.20656988,15475 -209027,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccc1[N+](=O)[O-],0,0.46486738,3769 -209053,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cc(C)ccc1OC,0,0.4390074,4362 -209058,COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1,1,0.26630396,11306 -209079,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)c1,0,0.2728965,10911 -209092,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(=O)n2[nH]1,0,0.22727388,13932 -209100,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)s1,0,0.31493244,8621 -209109,O=C(Cn1cccc1C(=O)c1ccccc1)NCCc1ccccc1,0,0.18749838,16882 -209114,CC1CC(C)CN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1,0,0.18833804,16822 -209119,CCOC(=O)C1CCCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1,0,0.07299695,23475 -209127,COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc(OC)c1OC,0,0.47730723,3513 -209133,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C(=O)N1CCCCC1,0,0.32779613,8028 -209144,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CC(C)CC(C)C2)C(=O)CS3)CC1,0,0.049820878,23773 -209157,CC1CCN(CCCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)CC1,0,0.11093375,22112 -209170,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(OC)c(Br)c3)cc21,0,0.3151813,8615 -209190,COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN1CCN(C)CC1,0,0.2918563,9833 -209197,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.2128633,14970 -209205,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(F)c2)c(C)n1C,0,0.20725004,15435 -209212,Cc1ccc(C)c(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.243336,12782 -209239,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O,0,0.50160366,3055 -209242,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.3221637,8281 -209250,COc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC,0,0.31265816,8750 -209284,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)C1,0,0.23278478,13558 -209295,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1OC,0,0.2730131,10904 -209307,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1,0,0.22249411,14263 -209311,C/C(=N\NC(=O)CNC(=O)c1cccc(F)c1)c1ccco1,0,0.14129387,20263 -209322,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.13025334,20994 -209343,CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.24451976,12713 -209346,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.25772488,11849 -209350,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc2CC1C,0,0.28936988,9972 -209364,CCc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.22832496,13859 -209368,CCOc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.20229281,15803 -209387,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccc(C)c2)CC1,0,0.38970038,5713 -209394,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCC(C)c4ccccc4)CC3)cc2NC1=O,0,0.10113898,22576 -209423,CC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,0,0.12599616,21263 -209424,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1,0,0.16354124,18703 -209442,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c(Cl)c1,0,0.2608087,11657 -209449,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.54318607,2347 -209484,COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.117561005,21722 -209485,Cc1cccnc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.14576192,19988 -209486,CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12,0,0.16067514,18904 -209510,COC(=O)c1ccn(CC(=O)NC2CCCCC2)n1,0,0.14726983,19884 -209517,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1,0,0.2274822,13915 -209518,COc1ccc(N2CCN(c3ncnc4sc(C(=O)NCC5CCCO5)c(C)c34)CC2)cc1,0,0.47318402,3581 -209520,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCCCC2)cc1C,0,0.2572955,11876 -209530,CCCCN(CC)CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.0503236,23771 -209542,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.45643595,3966 -209563,CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1,0,0.7895201,292 -209567,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.22323819,14215 -209578,CCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.14842057,19812 -209594,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1,0,0.8743591,94 -209614,CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.20946221,15254 -209618,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccccc2F)CC1,0,0.5421596,2369 -209620,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.17046537,18181 -209622,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.15007067,19678 -209648,CC1CCC(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.28497705,10217 -209653,CCOC(=O)N1CCN(C(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.18374033,17169 -209667,ClCCOCOCCCl,0,0.77431643,352 -209668,CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1,0,0.8745389,93 -209672,Cc1ccc(OCc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1,0,0.46208665,3824 -209689,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.19448827,16369 -209705,CN(CCCS(=O)(=O)[O-])c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1,0,0.44788736,4149 -209709,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.33256108,7841 -209718,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1Br,0,0.29204717,9827 -209735,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1ccccc1,0,0.23694491,13258 -209739,Cc1ccc2nccc(C(=O)N3CCCC(Nc4ccc(C)c(C)c4)C3)c2c1,0,0.47595894,3532 -209748,COc1cc(C)ccc1OCc1cc(C(=O)N2CCCCCC2)no1,0,0.23278697,13556 -209755,Cc1ccn(CC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)n1,0,0.2374376,13210 -209770,Cc1cc(Cl)c2oc(C(=O)N(C)CCc3cnn(C)c3)c(C)c2c1,0,0.48965976,3270 -209773,Cc1cccnc1CNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07313372,23472 -209782,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)nc1,0,0.21703713,14658 -209788,O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.5864824,1760 -209806,O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1,0,0.18861039,16804 -209820,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21,0,0.1695675,18236 -209825,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)O)c2)CC1,0,0.13853909,20441 -209831,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,0,0.3463609,7266 -209838,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1OC1CCN(C(C)=O)CC1,0,0.21904713,14535 -209841,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1cccc(F)c1,0,0.1873494,16896 -209848,CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)OCO2,0,0.4172301,4913 -209875,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccccn4)CC3)cc2)n1,0,0.09426994,22876 -209896,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1Cl,0,0.0982733,22701 -209904,Cc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)c(C)c1,0,0.26430658,11437 -209910,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(C)o4)CC3)c2)c1,0,0.6496302,1129 -209917,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccncc2)cc1,0,0.3269595,8073 -209923,CC(C)c1ccc(NC2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1,0,0.16586791,18536 -209927,CC(C)n1cc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cn1,0,0.19222993,16552 -209931,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccco1,0,0.18360694,17183 -209934,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.10735572,22309 -209937,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.123170964,21426 -209957,CCOC(=O)C1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.08459692,23175 -209963,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCc3c(C)noc3C)C2)CC1,0,0.12582773,21276 -209970,O=C(NC(=S)Nc1ccccc1)C1CCCCC1,0,0.42075625,4824 -209973,O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F,0,0.21082793,15124 -209978,Cc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1,0,0.28212237,10372 -209980,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1OC,0,0.3168459,8534 -210005,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.09167673,22961 -210011,CN(CCc1ccccc1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.15195097,19546 -210016,CCc1noc(C)c1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.4392084,4356 -210026,COc1ccc(CCN2CC(C(=O)NCCc3cccnc3)CCC2=O)cc1,0,0.06667313,23593 -210032,O=C(NCc1cccnc1)NC(=O)c1ccc(Cl)cc1,0,0.25092518,12286 -210053,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.10055285,22602 -210070,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1,0,0.1940796,16397 -210074,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1,0,0.33530772,7722 -210090,Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)o1,0,0.28381371,10285 -210096,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.18091857,17387 -210108,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC1,0,0.21953565,14493 -210116,COCCC1CCCCN1C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.22466865,14112 -210119,O=C(c1ccco1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.19475093,16344 -210133,Cc1cc(C)c(C(=O)N(C)CC2CCCN(CCc3ccccc3F)C2)o1,0,0.116524756,21786 -210137,Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)o1,0,0.4978426,3118 -210147,CC1CN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CCN1C,0,0.10912198,22218 -210160,COc1ccc(OCc2cc(C(=O)NC(C)Cn3cncn3)no2)c(Cl)c1,0,0.337141,7649 -210164,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.1640959,18671 -210167,CCCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1,0,0.3880089,5770 -210175,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.26881477,11157 -210184,COc1ccccc1CCNC(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.08282153,23227 -210186,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.18979482,16727 -210190,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2F)CC1,0,0.18698011,16930 -210195,CC(C)c1nc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cs1,0,0.099170215,22659 -210220,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.4886803,3288 -210236,CC1=C(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)OCCO1,0,0.3294611,7971 -210254,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.13340367,20780 -210255,COc1cc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1OC,0,0.17580324,17752 -210263,CCc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.35360044,6986 -210264,CC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.24036501,12990 -210270,Cc1c(Cl)cccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.109793104,22180 -210292,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2ccc[n+]([O-])c2)C1,0,0.3126143,8756 -210320,CCc1ccc(/C(C)=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.5407954,2392 -210334,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(F)cc1,0,0.26587898,11334 -210355,Cc1ccc2c(c1)COc1c3ccc(C(=O)O)cc3nn1-2,0,0.32011804,8372 -210382,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.05033999,23770 -210383,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-n2cnnc2)c1,0,0.33304408,7820 -210391,O=C(COc1ccc(Br)cc1CO)N1CCCc2ccccc21,0,0.13439608,20705 -210393,CN(C(=O)CN1CCN(c2ccccc2F)CC1)C1CCCc2ccccc21,0,0.19529432,16313 -210394,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)c1,0,0.28077495,10449 -210404,Cc1csc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.42204118,4788 -210421,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)ccc2N1C(=O)C1CC1,0,0.12567413,21288 -210431,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.1767836,17694 -210434,O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1,0,0.67425895,925 -210449,COc1cc(OC)c(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl,0,0.29890952,9460 -210450,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)cc1,0,0.19383806,16413 -210457,O=C(NC1CC1)c1ccc(CS(=O)c2ccccc2)o1,0,0.20722002,15436 -210458,Cc1cccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)c1,0,0.23971106,13036 -210460,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1,0,0.32405356,8201 -210488,Cc1c(Br)ccc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c1C,0,0.16737752,18420 -210514,COc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.5282964,2598 -210517,Cc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1,0,0.14993274,19689 -210544,CCOc1ccc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc1OC,0,0.21598174,14751 -210549,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1,0,0.30001807,9390 -210551,Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC1=NCCS1,0,0.113386,21974 -210553,COCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.08197209,23249 -210560,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3)CC2)cc1,0,0.20592386,15524 -210568,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)no1,0,0.13945748,20372 -210577,O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2642039,11445 -210589,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.089634575,23021 -210604,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.12931274,21051 -210613,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)nc32)c1,0,0.082122706,23244 -210628,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.1351949,20648 -210629,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1C,0,0.20087536,15891 -210631,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1,0,0.17611934,17736 -210632,CC(NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C)c1ccccc1,0,0.25221384,12222 -210638,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.16193856,18815 -210662,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1,0,0.2704433,11060 -210664,CCOc1cc(-c2noc(CCC(=O)NCC3CCCO3)n2)ccc1OC,0,0.17665651,17703 -210668,Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCOCCOCCOCCOCC2)cc1,0,0.20690869,15454 -210692,Cc1ccc(C(=O)NCCNC(=O)COc2ccccc2Cl)cn1,0,0.1854788,17038 -210695,Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.13407843,20728 -210696,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1OC,0,0.1071145,22322 -210700,O=C(COc1ccc2ccccc2c1)Nc1cccnc1Cl,0,0.33303136,7821 -210710,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F)C1CC1,0,0.11758235,21721 -210721,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)s1,0,0.13774405,20481 -210726,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl,0,0.17525531,17791 -210729,O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1,0,0.32618874,8109 -210736,Cc1cc(NC(=O)c2ccco2)c(=O)n(Cc2c(F)cccc2Cl)c1,0,0.2724365,10942 -210760,CC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3,0,0.2770288,10665 -210761,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1OC,0,0.19297118,16476 -210762,COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2)cc1,0,0.22652993,13979 -210777,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccncc1,0,0.21776949,14612 -210791,CN(C)c1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.18350059,17190 -210807,Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.15712957,19156 -210812,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1,0,0.20266007,15773 -210813,CCn1c(SCC(=O)Nc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07714596,23388 -210814,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.42554066,4674 -210824,COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.1634533,18713 -210829,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1)c1ccccc1,0,0.22147687,14349 -210832,O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1,0,0.26648647,11294 -210845,CCC(C)Sc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.19567853,16288 -210854,CN(CC(=O)N1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.09862476,22683 -210856,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.21049315,15164 -210867,COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1,0,0.35995898,6745 -210870,COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1,1,0.16390279,18680 -210876,CCOc1cc(C(=O)O/N=C(\N)c2ccccn2)cc(OCC)c1OCC,0,0.4203059,4834 -210888,O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ccco2)CC1,0,0.124543406,21343 -210903,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.13169162,20902 -210912,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.29951945,9424 -210913,CCC(C)(C)NC(=O)C(c1ccc(C)o1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.19404742,16399 -210918,CCn1c(SCC(=O)NC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08046805,23294 -210924,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)CCc1ccccc1,0,0.17004247,18205 -210940,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(Br)c3)no2)(C(=O)O)CC1,0,0.19903854,16053 -210952,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccccc1F,0,0.13310462,20796 -210953,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.3411001,7484 -210965,Cc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1C,0,0.16026933,18930 -210974,Cc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCOCCO)CC3)n2)cc1,0,0.5804707,1821 -210984,Cc1ccc2ccc(S(=O)(=O)NCc3ccccn3)cc2c1,0,0.34544134,7305 -210985,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccccc2C)cc1,0,0.3116807,8798 -210995,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c(OC)c1,0,0.35984576,6749 -211022,CCC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.10415165,22457 -211027,Cc1ccc(OCC(=O)N/N=C/c2cccnc2)cc1,0,0.322289,8279 -211029,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccco1,0,0.30749053,9002 -211049,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.115691036,21849 -211051,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1,0,0.13999216,20338 -211077,Cc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccccc2F)o1,0,0.046802353,23790 -211098,CCOc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.1942612,16383 -211113,COc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c(F)c1,0,0.23855686,13124 -211116,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.3442772,7353 -211130,CC1CCCCN1S(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.1767979,17691 -211157,O=C(NCCN1CCCCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.23849547,13130 -211169,CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.21041818,15170 -211177,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2CC)CC1,0,0.2215339,14342 -211193,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.13481309,20676 -211198,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18091826,17388 -211200,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1OC,0,0.21622482,14728 -211201,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.22665423,13967 -211208,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2C1,0,0.20577493,15540 -211213,CCOc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.12946823,21042 -211251,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(Cc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.21036981,15174 -211255,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.10458717,22431 -211257,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.551303,2239 -211266,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12936598,21049 -211268,O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.31964344,8400 -211277,O=C(COc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.27517235,10774 -211280,CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccc(C)cc3)c3nc4ccccc4nc32)cc1,0,0.630596,1292 -211285,CCN(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1,0,0.32849297,8006 -211291,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,0,0.39434782,5580 -211298,CCCC(C)c1nnc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)s1,0,0.1928024,16496 -211316,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCCn2cncn2)cc1,0,0.17434601,17877 -211323,CCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)s1,0,0.18239102,17266 -211329,Cc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1,0,0.1431735,20124 -211355,O=C1CCC(C(=O)N2CCCO2)CN1Cc1cccc(C(F)(F)F)c1,0,0.092193805,22936 -211365,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccccn1,0,0.16075228,18899 -211384,O=C(NCCCNC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.20995499,15219 -211392,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.21122836,15086 -211439,Cc1cnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.2410632,12944 -211454,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2,0,0.28192344,10388 -211466,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.25150988,12264 -211484,NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.15066104,19632 -211496,C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1cccnc1,0,0.117437586,21729 -211499,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.15964869,18980 -211507,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NC(C)(C)C)c1ccc(C)cc1,0,0.10339523,22490 -211513,O=C(Nc1nncs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.17703556,17671 -211523,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.105509385,22393 -211532,O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1)NC1CCCC1,0,0.12111793,21535 -211539,O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1C(F)(F)F,0,0.1496655,19716 -211541,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.21692352,14671 -211545,Cc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O,0,0.22230294,14277 -211575,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCc1ccccc1,0,0.1311684,20929 -211596,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1C(F)(F)F,0,0.2079283,15375 -211602,CC1CCC(NC(=O)C2CCN(c3c4c(nc5ncnn35)CCC4)CC2)CC1,0,0.21509022,14801 -211603,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.28230903,10364 -211610,CCCC(C(=O)NC(C)(C)C)N(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.09482856,22846 -211617,CCOc1ccc(N2CC(C(=O)NCCc3ccc(F)cc3)CC2=O)cc1,0,0.19080235,16657 -211619,CC1CC(C)CN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)C1,0,0.16060558,18908 -211644,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1,0,0.1636564,18694 -211651,CCCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCC)nn4)O3)O2)nn1,0,0.22811277,13876 -211669,CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.09666752,22773 -211670,CCCCn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.044922404,23800 -211675,COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.28488493,10223 -211689,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.07912575,23333 -211720,Fc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1,0,0.5265664,2626 -211726,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.21436517,14870 -211743,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1,0,0.20007883,15971 -211746,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)cc1,0,0.5083385,2936 -211749,COc1cccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1,0,0.17448339,17869 -211750,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F,0,0.07915494,23331 -211752,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.10919823,22212 -211794,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1,0,0.22654025,13977 -211805,CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1,0,0.16915068,18275 -211812,COc1ccccc1CNC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.14799725,19835 -211822,CC(C)NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.1291897,21062 -211824,COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.39862564,5437 -211829,CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1,0,0.2904758,9908 -211847,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(OC)cc2OC)c1,0,0.33860877,7594 -211848,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1C,0,0.15648712,19201 -211851,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.1844953,17109 -211852,CCN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.41406545,4998 -211856,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.15127078,19589 -211875,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.18782586,16856 -211876,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.2660196,11325 -211883,COc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1OC,0,0.6663338,985 -211884,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1,0,0.27401873,10842 -211889,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F,0,0.20587024,15532 -211902,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1Cl,0,0.30741674,9006 -211919,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1,0,0.38780665,5776 -211923,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1,0,0.20935385,15262 -211935,CCOC(=O)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.22579895,14033 -211937,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1,0,0.6818738,869 -211946,CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.39984632,5400 -211962,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C2=O)cc1,0,0.31906334,8426 -211963,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)Cc1ccccc1,0,0.2632137,11514 -211978,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1c(F)cccc1F,1,0.23518147,13391 -212013,O=C(Nc1ccc(F)cc1F)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.28859663,10013 -212019,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.07117218,23513 -212021,Cc1nn(C(C)C(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.13011615,21006 -212027,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.30660385,9039 -212028,O=C(COc1ccc2c(c1)OCO2)Nc1nccs1,0,0.13870166,20432 -212031,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C,0,0.34349054,7377 -212041,CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1,0,0.17298278,17978 -212049,CC1CN(C(=S)SCC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.23001468,13737 -212052,Cc1ccc(C)c(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.16570076,18558 -212059,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)o1,0,0.3867721,5816 -212083,CCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1,0,0.46267793,3811 -212092,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.12620945,21246 -212098,Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.100832336,22590 -212109,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.234757,13419 -212164,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc(Cl)cc1,0,0.19798158,16117 -212178,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.08680157,23115 -212182,CC1CC(C)CN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1,0,0.12299856,21438 -212183,Cc1cccc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)c1,0,0.36076888,6714 -212185,COc1ccc(-c2cn3nc(SCC(=O)NCC4CCCO4)ccc3n2)cc1,0,0.17971985,17465 -212199,COc1cccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)c1,0,0.5159263,2805 -212211,O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.1747101,17847 -212232,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(O)cc1,0,0.19707273,16182 -212240,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)cc(OC)c1,0,0.2813785,10417 -212247,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1OC,0,0.06210801,23662 -212253,CC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1,0,0.11034954,22147 -212256,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2,0,0.17550085,17778 -212266,CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,0,0.2050321,15603 -212292,CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.2464487,12588 -212293,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Br,0,0.18554032,17030 -212295,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.20065287,15912 -212304,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4C)o3)CC2)c1,1,0.5957165,1656 -212310,CCOC(=O)N1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.09208274,22940 -212311,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccccc1F,0,0.12222414,21481 -212330,CC(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C)c1ccccc1,0,0.21128096,15080 -212340,COc1cccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)c1,0,0.22093154,14381 -212346,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.23060037,13695 -212351,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.29163584,9844 -212359,O=C(C(=O)N1CCN(c2ccccc2Cl)CC1)c1c[nH]c2ccccc12,0,0.5670008,1999 -212360,CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.20531856,15573 -212363,Cc1c2cnn(CC(=O)NCCCN3CCCCC3)c(=O)c2c(C)n1Cc1ccccc1,0,0.14582671,19983 -212373,COc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.2841018,10270 -212384,CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)CC1,0,0.19705953,16185 -212390,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1,0,0.14927004,19745 -212396,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(Cl)cc3)c21,0,0.3274909,8044 -212427,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.2808137,10444 -212441,Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.24747522,12510 -212450,COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1OC,0,0.4733237,3578 -212458,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3Cl)o2)cc1,0,0.27135324,11006 -212461,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1,0,0.2351229,13395 -212462,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)CC1,0,0.09327552,22910 -212470,CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N(C)C1CCCCC1,0,0.18608053,16988 -212474,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CC(C)CC(C)C4)sc3c2c1,0,0.43346882,4492 -212526,COc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OC,0,0.19932805,16028 -212540,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccc(F)cc1,0,0.2299302,13744 -212544,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.4796388,3470 -212549,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.11397288,21934 -212554,COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.09620029,22794 -212563,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1,0,0.22722049,13936 -212570,COc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.14466806,20037 -212577,COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)cc2C)cc1,0,0.6264009,1332 -212584,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(F)cc1,0,0.12578955,21277 -212587,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)c1C,0,0.22427647,14139 -212591,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)C1,0,0.0568144,23720 -212600,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1,0,0.32907456,7985 -212632,CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC)c3ccccc3oc2=O)cc1,0,0.35286236,7020 -212650,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(C)c2c(C)ccc(C)c2S3)CC1,1,0.64715797,1150 -212651,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2)N1CCOCC1,0,0.12727147,21197 -212654,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cc(F)ccc1F,0,0.15353273,19440 -212664,CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.16167116,18840 -212675,CCOC(=O)N1CCN(C(=O)c2noc3c2COc2ccccc2-3)CC1,0,0.18901853,16775 -212686,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.24590556,12628 -212702,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(F)c1,0,0.33006662,7941 -212727,Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2ccc(Cl)cc2)c1,0,0.27800295,10609 -212739,COc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c(OC)c1OC,0,0.2979332,9516 -212749,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCCC2=O)s1,0,0.21174781,15044 -212769,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccc(Cl)cc1,0,0.14075123,20292 -212779,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.22386071,14176 -212808,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=O)n(C)c1=O,0,0.054417435,23740 -212816,CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cn1C,0,0.18353508,17186 -212843,Cc1ccc(F)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.2011596,15868 -212852,Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.30829558,8962 -212856,CCOc1cc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)c(OCC)cc1-n1cnnn1,0,0.077785835,23373 -212860,CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)CC1,0,0.18364854,17180 -212869,CCc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2cc3occc3n12,0,0.10517588,22407 -212879,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1,0,0.20685987,15456 -212882,COc1ccc(CNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.26824662,11201 -212914,CCOc1nc2cnccc2n(CC(=O)Nc2c(C)cccc2CC)c1=O,0,0.29553422,9648 -212938,O=C(NCc1n[nH]c(=S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1538245,19408 -212942,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1,0,0.36070672,6718 -212944,CCOc1ccccc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.4744191,3556 -212968,CCC(C(=O)N1CCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,1,0.13480814,20678 -212971,Cc1nn(C(C)C(=O)NCc2ccccc2F)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.39933535,5413 -212975,COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)cc(OC)c1OC,0,0.3782313,6102 -212993,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.20217684,15808 -213006,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C)c(C)c3)c(=O)n2[nH]1,0,0.297786,9533 -213009,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(F)cc1,0,0.26702166,11267 -213019,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)c(OC)c1,0,0.4009046,5374 -213027,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2F)CC1,0,0.119791314,21601 -213049,Cc1cc(S(=O)(=O)N2CCOCC2)c(C)s1,0,0.22163671,14333 -213060,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)cc1,0,0.30534688,9104 -213074,COc1ccccc1-c1nnc(SCC(=O)N2CCCC2)o1,0,0.14932457,19742 -213076,COc1ccc(-c2cc(C(=O)Nc3cccnc3)no2)cc1OC,0,0.42621464,4661 -213103,Cc1nn(CC(=O)N2CCC(N3CCCCC3)CC2)c(=O)c2c1sc1ccccc12,0,0.2594961,11755 -213119,CCC(Sc1nc2ncccc2[nH]1)C(=O)NC1CCC(C)CC1,0,0.13166957,20903 -213129,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)ccc21,0,0.16226286,18792 -213130,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1C,0,0.67103744,956 -213136,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.38365903,5916 -213153,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2NC1=O,0,0.103501126,22484 -213186,O=C(Cn1c(=O)c2cccn2c2ccccc21)Nc1cc(F)ccc1F,0,0.28470674,10241 -213188,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c2cc(C)ccc2O1,0,0.18469393,17095 -213197,CCC(C(=O)NC1CC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.17758527,17622 -213201,Cc1nn(C(C)C(=O)NCCCN2CCCCC2C)c(=O)c2c1sc1ccccc12,0,0.22470875,14108 -213214,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.37004298,6399 -213215,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.41961366,4853 -213255,COc1ccc(-n2ccn(CC(=O)Nc3ccccc3OC)c(=O)c2=O)cc1,0,0.2663191,11304 -213263,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1,0,0.31272578,8745 -213293,CN1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.1843207,17127 -213306,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.15535437,19289 -213312,Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c(Cl)c1,0,0.1748744,17829 -213332,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(OC)cc3)ccc21,0,0.21106072,15102 -213342,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1,0,0.25135764,12266 -213343,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.24293062,12815 -213363,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCCC2C)C1=O,0,0.11333796,21977 -213388,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)CC2)cc1,0,0.18295743,17236 -213405,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4cccs4)nc(C)c3c2C)cc1,0,0.31274325,8743 -213411,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3)nnc12,0,0.14267546,20167 -213433,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1,0,0.32587928,8125 -213447,Cn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16903251,18284 -213470,O=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.21136516,15073 -213480,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.14354324,20097 -213496,CCn1c(C)c(C)c2cc(C(=O)NCCc3ccco3)ccc21,0,0.46004158,3873 -213525,CCCCN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.121732995,21504 -213533,O=C(Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1)C1=CSCCO1,0,0.28448054,10251 -213549,COc1cccc(NC(=O)NC2(C(=O)N3CCN(C)CC3)CCCCC2)c1,0,0.14163175,20238 -213554,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.181262,17363 -213558,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.19893926,16058 -213575,O=C(NCCc1ccccc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.37836814,6099 -213611,C[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.18555695,17028 -213613,CCN1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1,0,0.23767409,13194 -213616,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.15293932,19485 -213619,COc1ccc(C(CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1,0,0.25590363,11983 -213629,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.22234419,14272 -213638,Cc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.2533492,12136 -213653,Cn1c(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc2sccc21,0,0.25974372,11735 -213658,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.13978478,20347 -213672,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCc2ccccc2C1,0,0.5466667,2309 -213683,CCOC(=O)C1CCCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)C1,0,0.1755719,17773 -213692,CCC1CCCCN1CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.068058215,23572 -213695,COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.48197582,3425 -213701,CCOC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.12170079,21507 -213713,CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccccc1Cl,0,0.18887833,16784 -213716,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCOc4ccc(Cl)cc43)ccc2N1,0,0.45920932,3888 -213726,CCOC(=O)c1c(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c(C)n(C)c1C,0,0.18693915,16933 -213731,Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1,0,0.28075784,10453 -213741,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(CC)ccc21,0,0.44022718,4332 -213745,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCc1ccc(F)cc1,0,0.1748716,17830 -213752,COc1ccc(Br)cc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.111164,22099 -213776,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.052604012,23754 -213786,COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.27680787,10680 -213800,CC(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.15756406,19127 -213813,O=C(NCCc1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1,0,0.23898084,13085 -213823,Cc1ccc(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.32269117,8259 -213824,Cc1ccc2oc(C(=O)Nc3nonc3C)c(C)c2c1,0,0.567277,1991 -213834,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1,0,0.1207989,21551 -213841,CCn1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cn1,0,0.16719368,18437 -213844,COc1ccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)cc1OC,0,0.21611956,14744 -213851,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)c1C,0,0.39213786,5657 -213854,O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2F)CC1,0,0.1578195,19108 -213861,COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nc(C)sc3C)cc2)CC1,0,0.23752436,13203 -213870,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.13289082,20815 -213872,CC1CCCN(C(=O)COc2ccc3c(c2)OCO3)C1,0,0.08580538,23148 -213873,COc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.3163854,8559 -213875,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCSCC1,0,0.2272572,13933 -213929,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3cccc(C)c3)C2)c(C)c1,0,0.28076568,10451 -213971,Cc1ccc(NC2CCCN(C(=O)c3snnc3C)C2)cc1C,0,0.2499523,12360 -213981,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccoc2)cc1C,0,0.44566473,4193 -213982,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(CC)on2)C1,0,0.22055402,14413 -213985,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1,0,0.06946411,23538 -213988,CCN1CCN(C(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)CC1,0,0.1231,21429 -214001,Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl,0,0.47002956,3657 -214023,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1c(F)cccc1Cl,0,0.36310366,6634 -214026,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1,0,0.12851803,21104 -214029,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2oc(C(C)C)nc2c1,0,0.15093046,19611 -214036,COC(=O)C1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.13171361,20900 -214040,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2C2CC2)cc1,0,0.2145778,14847 -214044,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.14668466,19922 -214054,CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.29674008,9584 -214059,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.43909597,4360 -214063,Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.24051051,12982 -214092,CCN(CC1CCCO1)C(=O)c1cc(COc2ccc(OC)cc2Cl)on1,0,0.45895466,3896 -214097,Cc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cs1,0,0.1105827,22135 -214123,COc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)N2CCOCC2)CC1,0,0.105743356,22380 -214137,CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCCC2)C1=O,0,0.08145015,23262 -214145,Cc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.10797989,22273 -214154,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)c1,0,0.2046542,15628 -214161,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.25273117,12179 -214162,Cc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1,0,0.44747633,4156 -214167,CC(=O)c1ccc(OCc2cc(C(=O)N3CCN(C4CCCC4)C(=O)C3)no2)cc1,0,0.1535637,19437 -214176,Cc1nc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cs1,0,0.32124975,8315 -214183,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(Cl)c1,0,0.13227394,20866 -214194,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N(C)Cc2ccccc2)C1,0,0.13248892,20848 -214213,CCOc1ccc(CNC(=O)Cn2nc(C)n3nc(-c4ccccc4)cc3c2=O)cc1,0,0.5378341,2433 -214230,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1F,0,0.14121081,20270 -214260,CC1CCCCC1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.103250906,22494 -214262,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(COC)o1,0,0.16008578,18947 -214312,COc1cccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3C)no2)c1,0,0.26358768,11486 -214320,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC,0,0.28575116,10174 -214327,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)c(OC)n1,0,0.26789603,11225 -214345,O=C(c1nc2ccc(Cl)cn2c1CN1CCC(O)CC1)N1CCc2ccccc2C1,0,0.46758336,3706 -214352,CCC(C)(C(=O)Nc1ccc(OC)cc1)N(C)C(=O)Cn1nnnc1N,0,0.22196613,14308 -214357,O=C(CCC(=O)N1CCCCC1)Nc1ccc(Cl)c(Cl)c1,0,0.13907406,20408 -214381,Cc1cccc(N2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)c1C,0,0.17782255,17593 -214384,CC(=O)c1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1,0,0.1376757,20489 -214386,Cc1ccc2nccc(C(=O)N3CCCC(N4CCN(c5ccc(F)cc5)CC4)C3)c2c1,0,0.26697204,11269 -214389,O=C(NCCn1cccn1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.071574,23503 -214394,Cc1cccc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c1,0,0.13497116,20666 -214396,Cc1ccc(OCCN(C)C(=O)c2cc(COc3ccc(F)cc3F)on2)cc1,0,0.23455495,13439 -214412,COc1ccc(CCN(C)C2CCCN(C(=O)c3sccc3C)C2)cc1OC,0,0.31887123,8435 -214438,Cc1nn(C)c(Cl)c1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.28478408,10234 -214448,O=C(NCc1cccnc1)c1cccc(OC2CCN(Cc3ccc(CO)o3)CC2)c1,0,0.2357857,13343 -214464,COc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1O,0,0.31482932,8632 -214466,COc1ccc(CCN2CC(C(=O)NC3CCOCC3)CCC2=O)cc1,0,0.2030513,15748 -214498,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.47075534,3636 -214512,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(C)c(C)c2)on1,0,0.44181764,4296 -214529,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.14419962,20069 -214534,O=C(c1ccc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCCCC1,0,0.30224973,9265 -214542,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.20102225,15874 -214543,CCn1ccc(C(=O)Nc2ncc(C)s2)n1,0,0.40426075,5256 -214548,O=C(Nc1ccnn1C1CCN(Cc2ccccc2F)CC1)C1CCCC1,0,0.14318553,20123 -214550,COCC1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.2563411,11950 -214553,COc1ccc(CCN2CC(C(=O)NCCc3cn[nH]c3)CCC2=O)cc1,0,0.097650275,22731 -214557,Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.13331209,20787 -214565,CN(Cc1ccccc1Cl)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.06425792,23630 -214568,COc1cccc(NC(=O)CCC2CCN(C(=O)Cc3cccc(F)c3)CC2)c1,0,0.11960591,21615 -214569,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3c(C)noc3C)C2)CC1,0,0.13039908,20980 -214575,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.107500575,22304 -214577,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1,0,0.13605519,20593 -214580,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.11207739,22053 -214584,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.28314018,10316 -214595,Cc1c(C(=O)N(C)CCc2cnn(C)c2)oc2c(F)cccc12,0,0.1905046,16678 -214596,COc1ccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c(Cl)c1,0,0.6723892,940 -214610,CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)s1,0,0.29594395,9630 -214617,O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(Cc2ccccc2)s1,0,0.3828663,5941 -214624,CCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1,0,0.30238286,9260 -214648,COc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.20767145,15404 -214651,CCOC(CCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)OCC,0,0.15547216,19273 -214674,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2C)c1,0,0.21050489,15163 -214680,Cc1nn(C)cc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.09731355,22744 -214691,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c1OC,0,0.11707888,21748 -214699,CCC(C)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.100820094,22591 -214705,CCc1[nH]nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)c1C,0,0.38090396,6012 -214711,Cc1cc(C)c(NC(=O)COc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.24820599,12471 -214715,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.29724336,9568 -214716,CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3C)cc12,0,0.37796056,6111 -214719,CC1=C(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)OCCO1,0,0.32606173,8112 -214733,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.11225437,22039 -214744,COc1ccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)cc1,0,0.23674911,13275 -214751,Cc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1,0,0.3008965,9339 -214752,O=C(c1cccs1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.1844585,17114 -214762,O=C(c1ccccc1)C1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.05531819,23735 -214764,COC(=O)CCCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.07729801,23386 -214769,Cc1ccc(-c2nnc(COC(=O)c3cccs3)o2)cc1,0,0.24628098,12604 -214784,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c(OC)c1,0,0.17235598,18037 -214813,CC(C)[C@@H](COc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.1757019,17763 -214829,CCCN1CCC(=O)N(CCO)CC1,0,0.13873194,20426 -214886,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1,0,0.39995277,5394 -214887,COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)NC1c1ccc(O)cc1,0,0.29911733,9449 -214916,COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12,0,0.6221238,1369 -214922,COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.30692798,9029 -214954,O=C(COc1ccc(Br)cc1)N1CCNC1=O,0,0.12342079,21408 -214971,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.25484234,12059 -214977,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C)C2)cc1,0,0.17214048,18054 -215008,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1,0,0.29163295,9845 -215011,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1,0,0.16308904,18735 -215025,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.36429405,6591 -215031,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(C4CCCC4)C3)CC2)c1C,0,0.18251315,17261 -215041,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccco2)CC1,0,0.25838867,11822 -215044,COc1ccccc1CNC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.1321313,20877 -215049,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.072684065,23482 -215072,Cc1c(Cl)cccc1NC(=O)CSc1nccn1C,0,0.2716202,10996 -215087,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.36074802,6716 -215090,Cc1cccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.50729716,2954 -215103,CC1CCCCC1NC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.11139828,22093 -215110,COc1cccc(/C=C2\SC(=S)N(C(C)C(=O)NC3C=CS(=O)(=O)C3)C2=O)c1,0,0.40355355,5277 -215116,CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O,0,0.27999204,10492 -215122,CCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3,0,0.16358525,18701 -215123,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cnccn3)n2C)c1,0,0.17645733,17717 -215128,O=C(NCCCNC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cnccn1,0,0.38532138,5865 -215130,CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.43613452,4433 -215152,CCc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(CC)c2)c1,0,0.14073303,20295 -215159,O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1,0,0.2991816,9443 -215160,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.20856422,15329 -215168,CCOc1ccccc1NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.21356036,14923 -215169,COc1ccccc1/C=C1\SC(=O)N(CC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.27262092,10934 -215175,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1nccs1,0,0.2747518,10801 -215178,COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1C,1,0.19464894,16356 -215208,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1,0,0.10697063,22329 -215217,COc1cccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.11308045,21993 -215221,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.15803234,19091 -215228,CC(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.13467792,20686 -215232,Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.13138844,20920 -215240,COc1ccccc1N(CC(=O)NCCSCc1cccc(C)c1)S(=O)(=O)c1ccccc1,0,0.24059008,12976 -215245,Cc1ccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1C,0,0.32342356,8227 -215248,Cc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(C)c2)c1,0,0.117868744,21700 -215249,COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1,0,0.24021418,13003 -215250,O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O,0,0.2874997,10072 -215258,O=[N+]([O-])c1cccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.30446416,9150 -215259,COc1cc(NC(=O)C(C)Oc2ccccc2)c(OC)cc1NC(=O)c1ccccc1,0,0.39018345,5701 -215270,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccncc1,0,0.08440633,23180 -215271,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1,0,0.10134918,22567 -215282,Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)[nH]c(=O)c23)cc1,0,0.17936243,17493 -215286,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2snnc2c1,0,0.4109498,5079 -215287,COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.16375695,18687 -215299,CC(NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.15557241,19261 -215304,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.16249831,18777 -215327,CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1,0,0.14455062,20047 -215346,O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25188085,12242 -215347,COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1OC,0,0.30238795,9259 -215357,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.2778043,10619 -215361,CCc1ccc(C(=O)NNC(=O)c2ccc(=O)n(C)n2)cc1,0,0.1906643,16664 -215367,CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2,0,0.14562553,19995 -215379,CCc1c(C(=O)N2CCCN(C)CC2)csc1C,0,0.25687638,11915 -215381,Cn1ncc(Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2710367,11026 -215386,CCOc1ccccc1-c1nnc(SCC(=O)NC2CC2)n1CC,0,0.17998521,17443 -215399,O=C(NNC(=O)c1cc(Br)ccc1Cl)c1csc(N2CCOCC2)n1,0,0.353634,6983 -215403,Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)CCC3=O)c2)cc1,0,0.27376676,10856 -215408,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCCCC1,0,0.40365958,5273 -215418,COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3270083,8072 -215420,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl,0,0.24858905,12448 -215429,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1,0,0.7199565,613 -215434,CC(=O)c1sc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)nc1C,0,0.33143333,7891 -215436,CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1,0,0.23667875,13280 -215456,Cc1sc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1C,0,0.18718705,16908 -215471,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.21400587,14895 -215481,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.24559692,12645 -215490,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1Br,0,0.24071369,12968 -215495,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-],0,0.3922322,5652 -215506,Cc1ccc(Cl)c(OCC(=O)Nc2cccnc2)c1,0,0.2487258,12439 -215509,Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)on2)ccc1[N+](=O)[O-],0,0.19273898,16506 -215525,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(C2CC2)s1,0,0.30795982,8977 -215526,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.24945028,12399 -215527,Cc1occc1C(=O)Nc1sccc1C(N)=O,0,0.22812909,13875 -215534,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.51946694,2748 -215579,CCc1c(C)sc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1C(=O)OC,0,0.13625859,20584 -215606,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.16925438,18268 -215613,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.25238308,12207 -215626,CCOc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.14251117,20178 -215627,CC(=O)CCc1ccccc1,0,0.23334071,13510 -215648,CC1CCc2sc(C(=O)NC(C)C3CCCO3)cc2C1,0,0.22014587,14445 -215658,CCc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.21927682,14512 -215684,C=CCn1c(C)nnc1SCC(=O)NC1CC1,0,0.116134696,21823 -215723,CCCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.3842386,5906 -215727,O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(Cl)c1,0,0.13663678,20555 -215741,CCCCCCO,0,0.29766953,9541 -215744,ClC(Cl)(Cl)c1ccccc1,0,0.4119303,5054 -215763,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1ccncc1,0,0.32000145,8376 -215765,Cc1csc(NC(=O)CSc2nccn2C)n1,0,0.19248807,16527 -215781,C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.2039699,15674 -215784,CCn1cc(S(=O)(=O)NCCc2ccc(F)cc2)cn1,0,0.19769654,16141 -215794,Cn1ncc(Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.22239015,14269 -215795,CCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)n1CC,0,0.1241419,21370 -215799,C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.13962196,20358 -215818,CCn1cc(S(=O)(=O)Nc2cc(C)ccc2F)cn1,0,0.2509814,12283 -215832,O=S(=O)(Nc1ccon1)c1ccc(F)c(F)c1,0,0.14209272,20209 -215840,Cc1cc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.064938,23622 -215848,Cc1ccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)cc1,0,0.112238735,22041 -215890,CCc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)n(C)n1,0,0.2108177,15126 -215894,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccn1,0,0.082575925,23233 -215900,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccoc3C)cc2)n1,0,0.07127357,23510 -215906,CCC(C)c1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1=O,1,0.1765954,17706 -215912,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1C,0,0.089187,23033 -215918,CCC(=O)C1CCCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1,0,0.109629646,22184 -215925,COCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0945816,22857 -215986,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1,0,0.12531538,21308 -215996,COc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.1740416,17895 -216008,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)o1,0,0.1026565,22512 -216033,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1cccnc1,0,0.25398132,12100 -216052,COc1ccccc1CCNC(=O)CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.041607928,23818 -216056,O=C(CNC(=O)c1cccs1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.3520345,7050 -216057,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.27783915,10618 -216059,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1,0,0.27916735,10538 -216063,O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1,0,0.29249182,9804 -216064,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20148036,15847 -216067,CC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C,0,0.1013115,22568 -216073,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.034977604,23833 -216075,CCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.07190264,23500 -216131,O=C(O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.080383725,23297 -216155,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.41043285,5087 -216157,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc(Br)o1,0,0.19125032,16627 -216161,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccccc1Cl,0,0.32968426,7958 -216171,COCc1c(C(=O)N/N=C(/C)c2ccc(OCc3ccccc3)cc2)nnn1-c1nonc1N,0,0.46023178,3867 -216190,N#Cc1ccccc1NC(=S)NC(=O)c1cccs1,0,0.4118724,5058 -216228,CC1(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1(Br)Br,0,0.22653544,13978 -216231,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.26352498,11492 -216233,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.22478169,14102 -216241,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccncc1,0,0.6707521,960 -216242,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c(OC)c1,0,0.13685615,20544 -216247,CCCCCCCC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.3500619,7116 -216263,COc1cccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.27228025,10958 -216266,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)Cc1cccc2ccccc12,0,0.2179524,14600 -216270,COc1ccccc1CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.15106736,19600 -216271,O=C(N/N=C\c1ccc[nH]1)c1cncc(Br)c1,0,0.55892473,2115 -216277,CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1,0,0.77638674,347 -216290,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.3578067,6826 -216319,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(C)c1=O,0,0.09589438,22803 -216322,Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.18694083,16932 -216328,CC(C)CN(C(=O)COc1ccc(-c2nnco2)cc1)C1CCS(=O)(=O)C1,0,0.11741634,21730 -216336,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCCc1ccccc1,0,0.07392788,23451 -216350,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1,0,0.33742392,7633 -216358,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OCC,0,0.14875814,19783 -216381,Cc1occc1C(=O)N(C)CC1CCCN(CCc2ccccc2F)C1,0,0.19123013,16630 -216408,O=C(CNC(=O)c1ccccc1F)OCC(=O)c1ccc(Cl)s1,0,0.12553331,21295 -216427,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1snnc1C,0,0.20621341,15496 -216440,O=C(NNC(=O)c1ccccc1F)c1ccc2nc[nH]c2c1,0,0.34466192,7338 -216443,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.16907956,18281 -216456,CSCC(C)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.18390891,17159 -216467,COc1cccc(CN2CC(C(=O)N3CCCO3)CCC2=O)c1,0,0.09382582,22890 -216486,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.24714693,12538 -216496,COc1cccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.41550958,4961 -216497,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)cc1,0,0.1569719,19169 -216505,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2ccccn2)CC1,0,0.14451285,20050 -216523,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)CCCCC1,0,0.104329474,22448 -216524,COCC1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)CC1,0,0.16508318,18597 -216528,COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.6031286,1586 -216532,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cc(C)on2)CC1,0,0.2336488,13483 -216548,Cc1cccc(C(=O)NCC(=O)N2CCOCC2)c1,0,0.10869543,22243 -216568,COC(=O)c1ccc(-c2nc(CN3CCCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.1783244,17561 -216595,CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.082899876,23221 -216597,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.23526958,13384 -216601,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCO2,0,0.3089907,8932 -216607,CCOc1ccc(C(=O)NCC(=O)NCCOc2ccc(C)cc2)cc1,0,0.15507738,19312 -216622,O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.056879796,23719 -216624,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccccn2)cc1,0,0.36464286,6579 -216630,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.29885903,9465 -216631,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.17019702,18195 -216649,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)C1CCOCC1,0,0.18271479,17247 -216657,CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1O,0,0.28231966,10362 -216679,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCCN2CCCCC2=O)C1,0,0.17593159,17748 -216680,O=C(Nc1ccnn1C1CCN(Cc2ccc(OC(F)F)cc2)CC1)C1CCCC1,0,0.17431441,17880 -216687,O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.25651467,11936 -216716,CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1,0,0.22307423,14222 -216721,CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.14058985,20306 -216728,CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.15043758,19646 -216735,O=C(NCc1ccccc1Cl)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08892424,23042 -216747,Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.20721914,15437 -216760,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.24905643,12414 -216768,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1,0,0.2451207,12679 -216769,O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)cc1)N1CCCC1,0,0.24180456,12890 -216788,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C,0,0.294233,9712 -216795,CCCc1cc(C(=O)N2CCCC(Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1,0,0.1807061,17397 -216806,O=C(NCc1cc(F)ccc1F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.08288643,23222 -216824,CC(C)c1ccc(NC2CCCN(C(=O)c3cscn3)C2)cc1,0,0.16744626,18414 -216836,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)c1C,0,0.14716959,19894 -216844,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCC(Oc2ccccc2Cl)CC1,0,0.09613745,22797 -216854,CSc1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1,0,0.28427348,10263 -216858,O=C1CCC(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)=NN1,0,0.20874853,15308 -216903,Cc1cc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)no1,1,0.2794019,10527 -216905,CC(C)c1ccc(NC2CCCN(C(=O)c3ccnn3C)C2)cc1,0,0.19134325,16615 -216929,CCc1cc(CNC(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)on1,0,0.17551523,17776 -216940,COc1cccc(CCc2nnc(CCC(=O)NCCC3CCCCO3)o2)c1,0,0.03342813,23835 -216956,NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-],0,0.3460032,7280 -216962,Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1,0,0.6188246,1416 -216972,CCOc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.18213066,17282 -216975,CCCC(C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1,0,0.1857853,17011 -216977,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OCC,0,0.33129796,7899 -216983,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.09803766,22713 -216989,COCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.2845359,10250 -217007,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.11436865,21922 -217025,CCC1C(=O)NCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.10823591,22259 -217028,CSc1cccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)c1,0,0.105761275,22377 -217032,Cc1c(NC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.122503065,21464 -217040,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O,0,0.116845846,21762 -217044,CC(C)c1ccc(NC2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)cc1,0,0.25562215,12003 -217053,COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1,0,0.22241265,14268 -217056,COc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)sc2c1,0,0.26605722,11324 -217066,COc1ccc2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1,0,0.2502542,12333 -217076,Cn1cnnc1SCC(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.1301422,21003 -217081,CCCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14127143,20267 -217082,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)cc1OCC,0,0.4626571,3812 -217083,CC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1,0,0.20185085,15836 -217096,COc1ccc(CCNC(=O)c2oc3ccc(OC)cc3c2C)cc1,0,0.47823662,3496 -217102,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2Cl)NC(=O)NC1C,0,0.37737986,6132 -217146,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.2500569,12353 -217149,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n(C)n1,0,0.5074571,2952 -217151,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1ccc2nc[nH]c2c1,0,0.21541929,14782 -217153,COc1cccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1,0,0.6516767,1108 -217175,Cc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C)s3)CC2)c1,0,0.2168213,14678 -217186,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,0,0.27506477,10784 -217191,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2)CC1,0,0.25423822,12089 -217193,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccoc1,0,0.19787034,16127 -217196,COc1ccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c(OC)c1,0,0.10815709,22263 -217199,CCc1[nH]nc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c1C,0,0.3297297,7956 -217205,Cc1c(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cnn1C,0,0.22326036,14213 -217209,O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CCCCC1CCO,0,0.32991445,7946 -217214,O=C(c1ccncc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.23433909,13452 -217223,C/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.39372852,5601 -217238,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3cn[nH]c3)cc2)CC1,0,0.14332496,20110 -217263,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCc2ccccn2)C1,0,0.122923,21442 -217274,O=C(CCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.078500874,23352 -217276,Cc1ccc2nc(C)cc(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)c2c1,0,0.3941334,5585 -217277,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC1CCOCC1,0,0.094187,22878 -217279,COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(C)o1)CC2,0,0.61295414,1487 -217293,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)CC1,0,0.41121072,5070 -217297,O=C(NCc1ccccc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.11137639,22095 -217315,CSc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.19497679,16329 -217317,O=C(NCCc1cccs1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07691443,23389 -217323,CCN(CC)C(=O)C1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1,0,0.12302849,21436 -217324,COc1cccc(OCc2cc(C(=O)NCCN3CCCCC3CO)no2)c1,0,0.3300092,7942 -217331,CCN(CC)C(=O)C1CCCN(C(=O)c2cc(COc3cccc(OC)c3)on2)C1,0,0.19756499,16150 -217333,COc1ccc(OCc2cc(C(=O)NCC(C)Oc3cccnc3)no2)c(Cl)c1,0,0.46658736,3732 -217336,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccc[n+]([O-])c2)C1,0,0.28969902,9953 -217356,CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CC1,0,0.21881013,14549 -217357,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.067697585,23577 -217363,CSc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1,0,0.13356645,20762 -217365,CCn1nc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.26757404,11244 -217367,COc1ccccc1CN1CC(C(=O)NCc2ncccc2C)CCC1=O,0,0.10982893,22177 -217376,O=C(CCC1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1,0,0.17404221,17894 -217418,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,0,0.17044216,18182 -217429,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1,0,0.14697169,19906 -217432,Cc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cccn12,0,0.17895363,17523 -217440,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.1386977,20433 -217446,CCOc1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.33309275,7818 -217448,CC(C)c1ccc(NC2CCCN(C(=O)c3ccco3)C2)cc1,0,0.16014451,18939 -217462,COc1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F,0,0.26828423,11199 -217469,COc1ccccc1CN1CC(C(=O)NCc2ccc(C)c(F)c2)CCC1=O,0,0.11024719,22153 -217479,O=C(c1ccc(OC2CCN(Cc3cccc(OCCO)c3)CC2)cc1)N1CCCC1,0,0.29652184,9597 -217506,COc1ccc(C)cc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.42023355,4837 -217545,COc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.18355598,17185 -217559,Cc1ccccc1-c1cc(C(=O)N2CCCC2)c2ccccc2n1,0,0.65869784,1046 -217569,Cc1ccc(C(=O)NCc2ccco2)o1,0,0.21604031,14748 -217585,COc1cc(F)ccc1CN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.1585527,19047 -217596,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nc(C)cs1,0,0.105826326,22374 -217599,O=C(NC(Cc1ccc(O)cc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.17296688,17980 -217605,CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)o2)=N1,0,0.39237306,5649 -217608,Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c(C)c1,0,0.39511317,5548 -217618,CC1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.15626056,19219 -217621,Cc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.19869952,16072 -217642,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1,0,0.33235064,7849 -217650,COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccccc1,0,0.16252494,18775 -217652,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,0,0.40177846,5340 -217661,Cc1ccccc1C(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Br)cc2)CC1,0,0.37671417,6154 -217668,Cc1cc(C)cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.2221278,14292 -217677,CC(C)c1nc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2o1,0,0.3226155,8264 -217679,COC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1,1,0.3152861,8606 -217717,O=C(Nc1cccc(F)c1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.2616479,11618 -217720,CN(CC(=O)NC1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.19249384,16526 -217734,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCC2c2cccnc2)no1,0,0.17261676,18012 -217740,CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(C)c(C)ccc4c3C)CC2)CC1,0,0.19122486,16631 -217743,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.2646496,11407 -217744,COc1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.37354922,6254 -217749,Cc1ccc(SC(C)C(=O)NC2CC2)cc1,0,0.16958073,18235 -217755,CCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1,0,0.5414768,2383 -217756,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CC(C)OC(C)C2)cc1,0,0.4698983,3664 -217779,CC1CCN(C(=O)CSc2nnc(N)s2)CC1,0,0.08376847,23201 -217785,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1OC,0,0.3417807,7448 -217794,Cc1cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)ccc1Cl,0,0.23159966,13630 -217796,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1ccccc1Cl,0,0.10352266,22482 -217820,CN(C(=O)COc1ccc(Cl)cc1Br)C1CCCCC1,0,0.2141962,14883 -217822,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.22157907,14339 -217828,COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1,0,0.7217619,601 -217834,Cc1cc(CN(C)C(=O)c2cc(COc3ccc(C)c(C)c3)on2)on1,0,0.51960224,2744 -217836,COc1ccc(CCN2CC(C(=O)N(C)CCn3nc(C)cc3C)CCC2=O)cc1,0,0.14473997,20034 -217849,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.17862402,17547 -217867,Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.08376847,23202 -217898,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.20833409,15351 -217899,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.13392733,20735 -217908,COc1cccc(CN2CC(C(=O)NCCC3=CCCCC3)CCC2=O)c1,0,0.0883611,23058 -217917,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(COc2ccccc2)c1,0,0.23858802,13119 -217920,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.21010755,15200 -217921,O=C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.23589948,13334 -217939,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1Cl,0,0.16887203,18300 -217949,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCOc1cccnc1,0,0.10749943,22305 -217960,COc1ccc(CCNC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1OC,0,0.08768989,23087 -217967,COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1,0,0.63156664,1281 -217973,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4cnn(C)c4)CC3)c2)c1,0,0.4086667,5126 -217993,O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.11597034,21833 -218001,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)no1,0,0.1069906,22327 -218002,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.15208508,19535 -218026,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,0,0.2987219,9478 -218030,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.095574506,22812 -218032,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)C2=O,0,0.16905168,18282 -218040,CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2800398,10490 -218041,CC(=O)c1sc2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2c1C,0,0.12269385,21453 -218054,O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1,0,0.22637175,13991 -218056,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccs1,0,0.15506276,19313 -218057,COc1ccccc1NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.21272162,14980 -218069,COc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1,0,0.6761754,907 -218096,O=S(=O)(NN1CCOCC1)c1cc(Cl)cc(Cl)c1O,0,0.11578213,21844 -218098,COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)C(C)C,0,0.34119022,7481 -218110,O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCO2,0,0.25648564,11939 -218114,COc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1NC(=O)c1ccccc1,0,0.14810234,19830 -218117,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc(OC(F)F)cc2)C1,0,0.22983041,13753 -218121,CC(C)CN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1468183,19916 -218141,CC(C)Cc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1,0,0.17688672,17682 -218156,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1ccc(C)o1,0,0.16152242,18845 -218160,C=CCSc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.16461702,18626 -218175,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.1793602,17494 -218177,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccccc2N2CCCC2)CC1=O,0,0.29651913,9598 -218193,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14033549,20319 -218211,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(Cc2ccccc2Cl)C1,0,0.13197301,20886 -218216,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2OC(F)F)no1,0,0.15352128,19442 -218223,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.20000497,15978 -218227,CC1(C(=O)OCC(=O)NCCNC(=O)COC(=O)C2(C)CC2(Cl)Cl)CC1(Cl)Cl,0,0.11582344,21842 -218231,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccccc1,0,0.042523805,23814 -218246,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.20833468,15350 -218251,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C,0,0.26200452,11590 -218270,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.35303748,7007 -218288,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)c1,0,0.28077194,10450 -218297,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC)sc(C(=O)N(C)C)c1C,0,0.2906731,9897 -218307,Cc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12,0,0.26441988,11428 -218309,Cc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)nc1,0,0.46024194,3865 -218325,O=C(NCCC(=O)N1CCCCC1)c1ccc(Br)cc1,0,0.12544988,21299 -218326,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.14452177,20048 -218334,O=C(N=C1SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1)C1CCCCC1,0,0.1688199,18305 -218347,Cc1cccn2c(=O)c3cc(C(=O)NC4CCS(=O)(=O)C4)n(Cc4ccccc4)c3nc12,1,0.9543229,13 -218352,CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.21113706,15095 -218353,Cc1cc(C)cc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.23954026,13050 -218356,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.13743496,20504 -218368,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4Cl)CC3)c2c1C,0,0.18143328,17348 -218378,CCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1737743,17913 -218392,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.13241154,20856 -218414,COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O)n2C,0,0.10843534,22252 -218416,O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1)c1ccco1,0,0.54106045,2387 -218424,Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(C)C)cs1,0,0.17089263,18149 -218425,Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)nc1,0,0.510314,2913 -218432,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(=O)[nH]c1,0,0.16926697,18266 -218434,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)n1,0,0.17508914,17807 -218438,Cc1cccnc1NC(=O)c1sc2ccccc2c1Cl,0,0.39536107,5538 -218501,O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.4992066,3093 -218525,Cc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.5049773,3003 -218527,O=C1C(=O)N(Cc2ccncc2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.107003145,22326 -218529,COc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1,0,0.33294806,7822 -218532,CCc1nnc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)s1,0,0.5678817,1980 -218548,COc1cccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)c1,0,0.37731957,6136 -218553,Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12,0,0.24624419,12606 -218557,COc1cccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)c1,0,0.38700768,5809 -218559,COc1ccccc1C(=O)N1C(CC(=O)Nc2ccccc2C)C(=O)NC2CCCCC21,0,0.15957038,18985 -218578,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2F)no1,0,0.2217548,14324 -218599,Cc1c(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.2603613,11691 -218631,COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.2574693,11866 -218640,CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.14016487,20327 -218644,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,0,0.21658991,14694 -218645,CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.18512781,17065 -218649,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3OC)CC2=O)cc1,0,0.11672871,21768 -218654,Cc1c(CCC(=O)N2CCC(C(=O)NCCCCCC(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.056486666,23724 -218671,CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.1406615,20303 -218678,CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.32120764,8316 -218686,CCOc1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.12704071,21206 -218689,Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1,0,0.10129227,22569 -218710,CCOc1ccc(-c2c(C(=O)N/N=C/c3c[nH]c4ccccc34)nnn2-c2nonc2N)cc1,0,0.6604659,1035 -218712,Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)o1,0,0.2704835,11058 -218723,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc([N+](=O)[O-])c1,0,0.3011421,9326 -218724,CCC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.15174893,19558 -218733,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.34886616,7160 -218752,CCCc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.6715007,950 -218768,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12,0,0.13094218,20944 -218771,O=C(COc1ccc(Br)cc1)NCCCn1ccnc1,0,0.13034023,20985 -218784,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14849679,19805 -218791,Cc1ccc(CNC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.24500269,12686 -218793,CCCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21,0,0.42754495,4625 -218817,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1,0,0.26229504,11571 -218837,COc1ccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc1OC,0,0.34707418,7227 -218841,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.34021324,7516 -218844,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1,0,0.3019575,9280 -218851,COc1cccc2[nH]c(C(=O)NCCCN3CCCC3=O)cc12,0,0.23828521,13154 -218854,CC(C)Cn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccccc3nc21,0,0.6337807,1259 -218858,COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CC1,0,0.18592706,16999 -218863,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CC2)C(=O)[C@]31C,0,0.4057882,5210 -218882,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.106024645,22366 -218894,CC(C)c1c(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)nnn1-c1nonc1N,0,0.4953206,3172 -218898,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)s1,0,0.5748643,1884 -218905,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1,0,0.1745482,17864 -218908,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCCC32)C1=O,0,0.3316863,7884 -218924,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)c(OC)c1,0,0.10398757,22465 -218929,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc(Br)cc3)ccc2O1,0,0.19130236,16619 -218949,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.18691336,16934 -218975,CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cccc(C)c3nc21,0,0.5843758,1780 -218980,CCCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,0,0.2207444,14394 -218985,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.29406175,9719 -218986,NC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.11197988,22061 -218994,CCc1ccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)cc1,0,0.25759238,11858 -219018,COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1OC,0,0.6096993,1513 -219024,CCC(c1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1)N(C)C,0,0.24006292,13015 -219041,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.13559291,20621 -219055,C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1,0,0.12008134,21588 -219063,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1,0,0.08951418,23026 -219066,Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.19130236,16620 -219068,COc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.16102767,18875 -219086,COc1ccc(CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)c(OC)c1OC,0,0.25719732,11887 -219097,O=C(COc1ccc2ccc(=O)oc2c1)Nc1c(Cl)cccc1C(F)(F)F,0,0.35842767,6806 -219102,CCOC(=O)Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1,0,0.11768675,21714 -219111,CSc1ccccc1NC(=O)C1=COCCO1,0,0.25352567,12127 -219112,CCC(C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.09967412,22637 -219131,O=C(Nc1oc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1ccco1,0,0.5052746,2997 -219134,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(F)c(F)c2)cc1,0,0.11314663,21990 -219142,CCCc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.109305754,22205 -219147,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(C)cc3C)CC2)s1,0,0.09465882,22855 -219148,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.11605236,21829 -219175,Cc1ccccc1C(=O)N1CCC(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)CC1,0,0.20733643,15427 -219178,COCCN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09718467,22751 -219219,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1ccc(F)cc1,0,0.17080614,18158 -219228,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)c1,0,0.4650401,3766 -219234,COc1ccccc1-c1noc2ncnc(Nc3cccc(C)c3)c12,0,0.47451538,3553 -219239,CC(C)CN(C(=O)CCC(=O)OCC(=O)c1ccc(F)c(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09655532,22785 -219270,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.15074164,19624 -219278,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.20349015,15713 -219282,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c1,0,0.28476933,10236 -219283,O=S(=O)(NCCC1=CCCCC1)c1ccc(Br)cc1,0,0.20888184,15291 -219288,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccccc1,0,0.28206056,10378 -219290,O=C(NCC(=O)N1CCCCC1)c1ccc2ccccc2c1,0,0.22953346,13769 -219293,CCCCCN(C(=O)CCC(=O)OCC(=O)NCc1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.16627972,18506 -219294,COc1ccc(C(CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1,0,0.29923484,9437 -219298,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)c1,0,0.39787957,5468 -219304,O=C(Nc1ccc(Br)cc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.11922287,21633 -219314,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.17296605,17981 -219321,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14322329,20118 -219323,O=C(CSc1nncc2ccccc12)Nc1ccc(C(=O)O)cc1,0,0.18301599,17232 -219334,CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07124244,23512 -219346,COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1OC,0,0.3000261,9389 -219350,O=C(CCC1CCCC1)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.2212807,14360 -219367,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O,0,0.12569943,21286 -219370,COc1ccc(COC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,0,0.2202127,14441 -219385,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1Cl,0,0.18666956,16950 -219398,O=C(c1ccc(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.27742663,10644 -219399,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1CCCCC1C,0,0.049677778,23774 -219408,CC(Sc1n[nH]c(N)n1)C(=O)NC1CCCCC1C,0,0.17261487,18013 -219440,Cc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)ccc12,0,0.21302727,14960 -219441,Cc1cc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)c(C)c(=O)oc2c1,0,0.26767752,11237 -219442,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.26699883,11268 -219444,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCN1CCOCC1,0,0.27304372,10901 -219466,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)c2)cc1,0,0.3853277,5864 -219480,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.1432366,20116 -219485,COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08385285,23197 -219503,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.1155438,21858 -219507,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.45893914,3898 -219508,COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c(OC)c1,0,0.82885927,173 -219515,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2)C1,0,0.124432296,21347 -219530,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.13712426,20529 -219543,CCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.37348148,6257 -219551,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.3332128,7815 -219569,Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(Br)cc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.87470263,91 -219575,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccc(F)cc12,0,0.33277345,7832 -219582,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c1C,0,0.2752056,10770 -219586,CC1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC(C)O1,0,0.18272744,17245 -219601,COc1ccc(OC)c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.2594632,11758 -219622,Cc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.61763597,1429 -219637,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F,0,0.15639168,19209 -219651,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,0,0.36674073,6512 -219679,COc1ccc(Cl)cc1NC(=O)CC1S/C(=N/N=C2CCCCCC2)NC1=O,0,0.3035739,9195 -219692,CN(C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.30624142,9063 -219707,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCCCCC1,0,0.25440416,12082 -219726,O=C(CCC(=O)Nc1ccccc1Cl)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.22401805,14162 -219727,Cc1c([N+](=O)[O-])c(C(=O)NC2CCCC2)nn1C,0,0.2739779,10845 -219730,O=C(Nc1cccc(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22128981,14359 -219753,CC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.1396339,20357 -219756,COC(=O)c1ccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)cc1,0,0.41417903,4996 -219787,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)CC1,0,0.12253802,21463 -219804,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.19154035,16603 -219807,CCOc1ccc(NC(=S)NC(=O)c2cnn(CC)c2)c([N+](=O)[O-])c1,0,0.34607378,7278 -219828,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.59050566,1712 -219849,CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(N)=O)CO1,0,0.19347465,16443 -219869,O=C(NC1CC1)C(=O)c1c[nH]c2ccccc12,0,0.20923112,15271 -219890,CC(Sc1nnc(N)s1)C(=O)Nc1nccs1,0,0.13258767,20843 -219896,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3ccccc3c2)c(OC)c1,0,0.40598962,5203 -219900,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccn2)c1-c1ccccc1,0,0.5376376,2438 -219904,Cn1ccnc1SCC(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.23731422,13224 -219917,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCCCC3)nn12,0,0.19434988,16375 -219944,Cc1cc(OCC(=O)Nc2ccc(CCO)cc2)c2c(C)c(C)c(=O)oc2c1,0,0.2977211,9537 -219955,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.11704733,21751 -219956,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.29732135,9566 -219966,Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.14990216,19692 -219979,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC(C)(C)N1,0,0.11391107,21940 -219982,O=C(CCn1c(=O)oc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.09988129,22630 -219983,O=C(COc1ccc2ccc(=O)oc2c1)NCCc1c[nH]c2ccc(F)cc12,0,0.3598403,6751 -219993,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)c1,0,0.15517849,19304 -220029,COc1ccc(N2CCN(C(=O)c3cccc(NS(=O)(=O)c4cccc(F)c4)c3)CC2)cc1,0,0.26789534,11226 -220039,Cc1ccc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cn2c1,0,0.2946086,9692 -220066,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.2051209,15595 -220088,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12,0,0.286714,10117 -220090,Cc1cc(OCC(=O)NC2CC2)c2c(C)c(C)c(=O)oc2c1,0,0.22200084,14304 -220096,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCn3ccnc3)c12,0,0.18777199,16860 -220102,COc1ccc2[nH]cc(CCNC(=O)COc3cc(C)cc4oc(=O)cc(C)c34)c2c1,0,0.44192892,4295 -220108,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccc(C(F)(F)F)c1,0,0.106364325,22355 -220126,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.13416843,20720 -220136,Cc1cc(C(=O)NCc2csc(-c3ccccc3)n2)no1,0,0.2882668,10031 -220143,COc1ccc(Cl)cc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.18767498,16866 -220167,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1C,0,0.12264222,21457 -220176,Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1,0,0.08337095,23213 -220178,COc1ccc(S(=O)(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1,0,0.28247225,10352 -220189,Nc1c(/C=C2\C=Nc3ccccc32)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.2346713,13428 -220194,N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.16373993,18688 -220197,C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1,0,0.5144671,2840 -220209,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-],0,0.34608117,7277 -220211,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)cc2)cc1,0,0.36399364,6604 -220234,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,0,0.21771821,14616 -220238,Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,0,0.34649557,7255 -220258,Cc1ccc(C(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.14589961,19978 -220274,Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1C,0,0.266766,11278 -220297,Cn1cc(Br)c(C(=O)NC2CCCCCC2)n1,0,0.23497112,13404 -220380,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.11499407,21889 -220389,CC(C)(C)c1cc(CCC(=O)Nc2ccncc2)cc(C(C)(C)C)c1O,0,0.44949427,4112 -220399,CN(CC(=O)Nc1ccccc1Br)C(=O)CCC1CCCC1,0,0.21813454,14588 -220408,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1=NN(c2ccccc2)C(=O)CC1,0,0.40934816,5109 -220420,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1Cl,0,0.1584075,19062 -220422,O=C(NCCc1ccccc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.29456156,9696 -220429,COc1ccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09475132,22849 -220449,O=C(Cc1ccc(F)cc1)OCN1C(=O)c2ccccc2C1=O,0,0.1520464,19538 -220462,COc1cccc(CNC(=O)c2ccncc2)c1,0,0.18848757,16813 -220493,Cc1oc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,0,0.30317575,9220 -220494,Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2ccccc21,0,0.3120663,8785 -220505,COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1OC,0,0.5103082,2914 -220510,O=C(NCC1CCCO1)c1ccc(COc2ccccc2)cc1,0,0.13360211,20758 -220512,Cc1ccccc1SCC(=O)NNC(=O)c1ccccc1O,1,0.46902648,3682 -220517,Cc1cc(C)nc(SCC(=O)OC(C)C(=O)Nc2ccccc2)n1,0,0.23742755,13212 -220521,COc1ccccc1CN(C)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.56371677,2050 -220523,CN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1,0,0.33453175,7754 -220542,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OCC,0,0.21306324,14957 -220556,NS(=O)(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1,0,0.36167842,6690 -220562,CC1CCCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C1,0,0.10990004,22176 -220572,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.4600431,3872 -220577,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1,0,0.22263242,14258 -220585,CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1,0,0.09828844,22699 -220593,CC(=O)NCCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.13600965,20596 -220605,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])o2)c(=O)[nH]c1=O,0,0.43601683,4435 -220614,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1C,0,0.4984531,3111 -220629,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1CCCC1,0,0.20031373,15944 -220632,CN(Cc1ccccc1F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.48663294,3333 -220636,O=C(NCCc1ccc(Cl)cc1)C1(c2ccccc2)CC1,0,0.28662038,10128 -220637,CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.19423227,16387 -220650,CC(C)OCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.29753527,9552 -220651,COc1ccc(CC(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1OC,0,0.4929474,3211 -220664,CC(C)(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.1467186,19920 -220673,COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br,0,0.18632537,16969 -220683,CC(=O)Nc1cccc(C(=O)OCCCOc2ccc(F)cc2)c1,0,0.26208016,11586 -220688,COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(OC)c5)CC4)c23)cc1,0,0.646758,1156 -220704,COc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OC,0,0.20719889,15439 -220720,CCC(c1nnc(SCC(=O)Nc2c(F)cccc2F)n1Cc1ccccc1)N(C)C,0,0.16264348,18769 -220722,O=C(c1cc(Br)c(Br)s1)N1CCN(c2ccccn2)CC1,0,0.299779,9407 -220727,Cc1ccc(S(=O)(=O)NCC(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.17479543,17835 -220744,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc2)no1,0,0.20743075,15419 -220763,CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.26170492,11614 -220765,CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S,0,0.24537584,12660 -220773,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,0,0.18807523,16845 -220781,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1)C1CC1,0,0.18689077,16936 -220786,Cc1cc(C)n2nc(CC(=O)NNC(=O)c3ccc(N(C)C)cc3)nc2n1,0,0.23185913,13616 -220791,COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.39800856,5460 -220798,Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,0,0.13876331,20424 -220802,CCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.25709024,11896 -220808,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCN1CCOCC1,0,0.15060657,19636 -220815,COc1ccccc1NS(=O)(=O)NC(=O)c1c(C)[nH]c2ccccc12,0,0.5018307,3053 -220816,Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,0,0.20210132,15818 -220832,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)CC2)cc1,0,0.11884213,21652 -220835,N#Cc1cnc(SCC(=O)N2CCCC2)nc1N,0,0.21632193,14720 -220864,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.28119823,10425 -220885,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)c12,0,0.24653052,12583 -220889,COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3CCO)C2=O)c1,0,0.5433039,2345 -220892,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.37552822,6194 -220906,COc1cccc(CNC(=O)c2cccnc2Sc2ccccc2)c1,0,0.30188984,9286 -220927,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2F)cc(=O)n(C)c1=O,0,0.09048634,23000 -220929,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCN(Cc2ccccc2)CC1,0,0.16091214,18885 -220930,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCc1ccccn1,0,0.21208946,15018 -220945,O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(OC(F)(F)F)cc1,0,0.25669208,11923 -220948,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1,0,0.31255293,8758 -220959,Cc1c(C)c2c(OCC(=O)N3CCC(C(=O)O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.12652928,21232 -220960,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.21894436,14540 -221003,CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.21934736,14506 -221006,CSc1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.069183245,23542 -221028,Cc1oc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc2c1C,0,0.3393166,7562 -221033,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.13113594,20932 -221034,Cc1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.33987164,7535 -221035,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.12032865,21576 -221053,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.1439737,20078 -221056,COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc1OC,0,0.38235965,5954 -221057,C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12,0,0.31248608,8763 -221075,COc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c23)cc1,0,0.55656457,2158 -221077,Cc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-],0,0.27691427,10672 -221094,O=C(CCc1c[nH]c2ccccc12)OCc1ccc(Br)cc1,0,0.3048804,9133 -221116,Cn1c(CNC(=O)CCNC(=O)c2cccc(Br)c2)cc(=O)n(C)c1=O,0,0.09704821,22757 -221123,O=C(c1ccco1)N1CCc2[nH]nc(-c3ccccc3)c2C1,0,0.34677464,7241 -221129,CN(C)c1ccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23579521,13342 -221141,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,0,0.34374136,7367 -221190,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1c(F)cccc1Cl,0,0.14661862,19928 -221193,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1,0,0.08418908,23184 -221235,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1,0,0.24330665,12789 -221254,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)c(OC)c1,0,0.48948142,3277 -221274,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CC1,0,0.21180902,15040 -221304,CCC(=O)OCC(=O)N=c1sccn1Cc1ccccc1Cl,0,0.17549652,17779 -221312,COc1ccc(CCOC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.27173045,10990 -221324,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.22542417,14058 -221367,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)ccc3OC)C2=O)cc1,0,0.36023173,6733 -221379,COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.264365,11433 -221381,COc1ccc(CCNC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.33482242,7746 -221401,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccccc2S(C)(=O)=O)c1,0,0.35297745,7013 -221405,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccccc2Cl)cc1OCC,0,0.19167489,16592 -221410,CC(C)NC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.11116387,22100 -221417,CCNC(=O)CSC1=N/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1ccc(OC(F)F)cc1,0,0.5748716,1883 -221426,CSCC[C@H](NC(=O)c1ccco1)c1nnc2ccccn12,0,0.18057083,17408 -221435,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)nc1,0,0.24049516,12983 -221450,CC(C)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.13375665,20754 -221452,CCN(CC)c1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.23959944,13046 -221469,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H](CO)Cc1ccccc1,1,0.39891955,5430 -221471,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.11853974,21668 -221479,Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.29177314,9838 -221481,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1,0,0.13872299,20428 -221500,Cc1cc(OCC(=O)N2CCC(C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.107849106,22280 -221513,CCc1c(C(=O)Nc2ccccc2C(N)=O)csc1C,0,0.36863187,6441 -221515,COc1cccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,0,0.49050325,3250 -221518,CC(=O)c1cccc(NC(=O)NN2CCN(C)CC2)c1,1,0.14180085,20228 -221533,C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2,0,0.33292162,7823 -221535,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.21051562,15161 -221538,COc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.22880352,13830 -221563,C/C(=N\NC(=O)C1CC1)c1ccccc1Br,0,0.4464105,4173 -221575,Cc1ccc(NC(=O)Nn2cnnc2)cc1Cl,0,0.22564334,14043 -221577,O=C(Nc1ccccc1F)N1CCc2ccccc2C1,0,0.27623168,10712 -221581,COc1ccc(OC)c(NC(=O)N2CCCc3ccccc32)c1,0,0.3755718,6191 -221588,CN1CCN(NC(=O)Nc2ccc(F)cc2)CC1,0,0.21560435,14773 -221591,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCCc2ccccc21,0,0.3781059,6106 -221621,CC(=O)N/N=C(/C)c1ccc(NC(=O)c2csc(C)c2C)cc1,0,0.29178363,9837 -221625,C/C(=N/NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2,0,0.286638,10125 -221635,CC(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.14618573,19958 -221643,CCc1ccc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.6428781,1187 -221644,C/C(=N/NS(=O)(=O)c1ccc(C)c(C)c1)c1ccncc1,0,0.2927109,9791 -221651,Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.357065,6850 -221658,COC(=O)c1sccc1NC(=O)Nc1cc(C)ccc1OC,0,0.31521618,8613 -221660,CCOc1cc(/C=N/NC(=O)C2CCCC2)ccc1OC(C)C,0,0.29462042,9690 -221678,CCOc1ccc(/C=N/NC(=O)c2cccc3ccccc23)c(OCC)c1,0,0.84756494,134 -221684,COCCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,1,0.40035576,5380 -221702,COc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OC,0,0.3485438,7171 -221706,O=C(N/N=C/c1ccco1)C1CCCC1,0,0.37101337,6362 -221711,Nc1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1,0,0.6395318,1214 -221718,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1,0,0.743993,487 -221720,C/C(=N\NC(=O)Cc1ccc(Br)cc1)c1cccnc1,0,0.28089,10439 -221721,O=C(CCc1ccccc1)NNC(=S)NCCc1ccccc1,0,0.35169935,7068 -221724,Cc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)o1,0,0.44554698,4198 -221725,COc1ccc(S(=O)(=O)N/N=C\c2ccccc2F)cc1,0,0.31233558,8770 -221734,COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1,0,0.4175605,4903 -221742,C/C(=N\NC(=O)C(O)c1ccccc1)c1cccnc1,0,0.25009513,12350 -221744,C/C(=N\NC(=O)Cc1ccc(O)cc1)c1cccnc1,0,0.3229932,8249 -221749,CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2cccnc2)c2ccccc2n1,0,0.61441624,1468 -221785,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(OC(F)F)c1,0,0.33394948,7779 -221798,O=S(=O)(Nc1ccon1)c1ccc(Br)s1,0,0.18529098,17051 -221799,COc1ccc(Cl)cc1NC(=S)N1CCCCCC1,0,0.20667481,15466 -221805,COc1ccc(CCC(=O)NNC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.23001005,13738 -221807,CSc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.37061247,6378 -221811,CC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1,0,0.1459769,19973 -221812,Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.31327373,8717 -221813,CN1CCN(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.24637085,12597 -221820,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1,0,0.30935124,8917 -221830,COc1ccc(NC(=O)NN2CCN(C)CC2)c(OC)c1,0,0.15636684,19211 -221835,N=c1oc2ccc(Br)cc2cc1C(=O)NC1CCCCCC1,0,0.45559636,3985 -221841,COc1ccc(C)cc1NC(=O)NC(C)c1ccc2c(c1)OCO2,0,0.29522333,9663 -221863,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cnccn1,0,0.33964866,7548 -221865,Cc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.2900147,9934 -221877,O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2,0,0.086449005,23130 -221880,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1OC,0,0.29877576,9473 -221887,COc1cccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc12,0,0.45669678,3956 -221897,Fc1ccc(NC(=S)Nc2cccc3ccccc23)cc1F,0,0.3781336,6105 -221900,O=C(Nc1ccc(Br)cc1)N1CCCCCC1,0,0.24563378,12641 -221901,Cc1ccc(C)c(NC(=O)N2CCCCCC2)c1,0,0.2439202,12748 -221931,Cc1ccc2occ(/C=N/NC(=O)c3ccc(Cl)cc3)c(=O)c2c1,0,0.59247977,1687 -221949,Cc1ccc(NC(=O)N2CCCCCC2)cc1C,0,0.2238596,14177 -221970,COc1cccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1,1,0.7389913,514 -221971,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3)c2)cc1,0,0.79126346,284 -221984,CCC(C(=O)Nc1ccon1)c1ccccc1,0,0.2501241,12348 -221987,CS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.18585949,17003 -222015,Cc1ccc(NC(=O)Nc2cnccn2)c(C)c1,0,0.27324483,10884 -222016,COc1ccc(NC(=O)NCc2cccnc2)c(OC)c1,0,0.21455812,14849 -222027,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F,0,0.20178899,15838 -222032,O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F,0,0.28455478,10248 -222046,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1C,0,0.11694856,21759 -222060,CCOc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.21748376,14634 -222061,CCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2778823,10616 -222067,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23897599,13086 -222068,COc1ccc(NC(=S)Nn2cnnc2)c(OC)c1,0,0.26225105,11574 -222069,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.24210927,12876 -222073,Cc1ccccc1NC(=S)Nn1cnnc1,0,0.27416214,10834 -222096,Cc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.24563378,12642 -222115,CC(C)(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.49689704,3135 -222124,S=C(NCc1ccccc1)Nc1ccncc1,0,0.4139185,5000 -222141,C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccc(NC(=O)c2ccccc2F)c1,0,0.42452574,4704 -222174,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23564366,13353 -222177,S=C(Nc1cccc(Cl)c1Cl)N1CCCC1,0,0.24741092,12517 -222194,O=C(NCCc1ccc(F)cc1)Nc1ccccc1Cl,0,0.21100487,15109 -222197,Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.3648693,6570 -222199,Cc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.20778471,15394 -222217,O=C(NCc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.3085826,8953 -222224,CCOc1ccc(C(C)NC(=O)Nc2ccc(F)cc2F)cc1,0,0.22881845,13828 -222239,COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)n2)c1,0,0.3840906,5910 -222249,COc1ccc(C(=O)N/N=C/C(=O)c2ccccc2)cc1,0,0.5013896,3059 -222253,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)c(C)c1,0,0.37288442,6285 -222254,Cc1ccc(NC(=S)NC(=O)C2CC2)c(C)c1,0,0.29632494,9606 -222262,CCc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(CC)cc3)n2)cc1,0,0.39888602,5432 -222265,CCOc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.27502128,10787 -222292,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,0,0.09501238,22837 -222294,COc1cccc(C(=O)COc2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.37841204,6096 -222301,O=C(/C=C/c1c(F)cccc1Cl)NCCCN1CCOCC1,0,0.21905135,14534 -222303,O=C(NN1CCOCC1)c1cccc(Cl)c1,0,0.24078819,12961 -222305,Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1,0,0.23595792,13326 -222337,COc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)O)cc1,0,0.26409745,11456 -222349,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.28930187,9978 -222360,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.23724309,13230 -222376,Cc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)no1,0,0.08774225,23084 -222397,S=C(NCc1ccc(Cl)cc1)NCc1ccco1,0,0.33456373,7752 -222407,Cc1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.3716569,6328 -222410,Cc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O,0,0.3496195,7132 -222417,C/C(=N\NC(=O)c1ccccc1)C1C2C=CC(C2)C1(C)C,0,0.22384815,14178 -222420,CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.687746,826 -222429,COc1ccccc1NC(=O)NNC(=O)c1cc2ccccc2cc1O,0,0.44423902,4233 -222433,COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.16844699,18330 -222484,C[C@H](O)c1[nH]c2cc(F)ccc2c1[C@H](C)O,0,0.4559613,3979 -222488,COC(=O)c1ccc([C@H]2CC=CC(=O)O2)cc1,0,0.34333816,7385 -222492,O=C1CCNCCN1[C@H](CO)Cc1ccccc1,0,0.15745589,19135 -222496,Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12,0,0.17501429,17815 -222508,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.4367356,4424 -222517,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCC4)ncn3n2)cc1,0,0.2246391,14114 -222543,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.18557471,17022 -222547,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc2c1C,0,0.22526972,14068 -222554,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c(OC)c1,0,0.36767364,6474 -222556,COc1cccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)c1,0,0.4561742,3972 -222577,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C(C)C)cc1,0,0.12578225,21278 -222584,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C)cc1,0,0.13588868,20605 -222587,CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.15130307,19585 -222592,COc1cc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.10506386,22411 -222594,O=C(CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O)NCCc1ccccc1F,0,0.03829797,23826 -222595,Cc1cc(Br)c2[nH]cc(CCNC(=O)c3ccco3)c2c1,0,0.36969358,6403 -222598,C=CCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.23643751,13296 -222601,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC1CCS(=O)(=O)C1,0,0.22026001,14436 -222620,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CN1CCOCC1,0,0.45344946,4027 -222622,CCc1c(O)nc(SCC(=O)Nc2ccccc2C)n(-c2ccc(C)cc2)c1=O,0,0.33458617,7751 -222631,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.3322165,7860 -222648,O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1,0,0.17174713,18088 -222663,Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.18776439,16861 -222667,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.30978838,8887 -222675,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.2982736,9502 -222685,CSc1nsc(SCC(=O)Nc2cc(C(=O)O)ccc2C)n1,0,0.12921017,21060 -222698,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.1554235,19281 -222700,COc1ccccc1-c1noc(-c2ccccc2C(=O)NCC2CCCO2)n1,0,0.29995528,9397 -222713,COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.90440553,51 -222716,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1,0,0.13515806,20652 -222722,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=CC1=O,0,0.1437873,20089 -222744,CCN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.40182045,5335 -222753,O=C(O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1,0,0.12176979,21500 -222760,Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.0944566,22867 -222764,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)ccc1OCc1ccccc1,0,0.5004656,3073 -222772,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)c12)OC(C)(C)CC3,0,0.098956406,22669 -222823,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(Cl)cc1,0,0.133761,20751 -222851,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1,0,0.50246334,3042 -222852,O=C(CSc1nc2ncc(Cl)cc2[nH]1)Nc1cccc(F)c1,0,0.1989363,16059 -222867,Cc1cc(O)c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.17201038,18068 -222879,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.09258277,22925 -222898,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1,0,0.23671848,13279 -222902,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1,0,0.39542195,5532 -222904,CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N,0,0.18860805,16805 -222906,COc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.23464465,13433 -222911,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1cccnc1,0,0.16209327,18804 -222912,Cc1c(OCC(=O)NC2CCN(Cc3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.24367201,12765 -222945,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.11814804,21691 -222963,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)c(OC)c1,0,0.13653797,20562 -222974,COc1ccc(OC)c(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)c1,0,0.752932,441 -222995,COC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CC(C)(C)OC2,0,0.16857438,18325 -222999,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1,0,0.39307353,5619 -223014,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2Cc2ccc(OC)c(OC)c2)cc1,0,0.31644103,8555 -223033,COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O,0,0.37918884,6071 -223035,Cc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.30445302,9151 -223046,Cc1c(C)c2c(OCC(=O)N3CCC(O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.18415862,17143 -223076,O=C(COc1ccc(Br)cc1)Nc1ccc2oc(=O)ccc2c1,0,0.25197443,12237 -223078,O=C(c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)N1CCCCC1,0,0.18170546,17318 -223082,CCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.13524713,20642 -223099,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.37335542,6265 -223102,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.2620661,11587 -223105,O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCCC1,0,0.60373604,1580 -223117,CCCc1ccc2oc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C)c2c1,0,0.1775489,17626 -223119,O=C(CCN1CCCCC1=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.07429067,23443 -223121,CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1,0,0.1838162,17165 -223129,CN1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2)CC1,0,0.2899139,9942 -223132,Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,0,0.13908646,20407 -223184,CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.1525104,19510 -223205,CC(C)c1ccc(NC2CCCN(C(=O)CCCn3cncn3)C2)cc1,0,0.14544308,20002 -223212,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc2c(c1)OCO2,0,0.20433661,15645 -223214,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.08805149,23070 -223222,COc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.37407795,6234 -223250,Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O,0,0.2024822,15789 -223273,COc1ccc(CCN2CCCC(CN(C)C(=O)c3cc(C)oc3C)C2)cc1,0,0.28637958,10144 -223282,COCCCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.06434834,23628 -223307,COc1ccc(C(=O)N2CCN(C)C(=O)[C@@H]2C)cc1OC1CCN(C(C)=O)CC1,0,0.08304933,23218 -223329,O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccs1,0,0.6491115,1135 -223350,COc1ccc(OC)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.30732647,9013 -223358,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1OC,0,0.29240552,9807 -223373,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)n1,0,0.29025203,9919 -223409,O=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.24408759,12740 -223420,O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NC(=O)C2CCCCC2)cc1,1,0.83094865,168 -223447,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1,0,0.40532783,5224 -223475,O=S(=O)(c1cccs1)N1CCN(CCc2ccccc2)CC1,0,0.24039276,12988 -223487,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1,0,0.13501967,20661 -223489,O=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1,0,0.37528852,6202 -223504,Cc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)cc1C,0,0.12673165,21218 -223528,O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17452866,17865 -223554,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCN(C2CCCC2)C(=O)C1,0,0.11717446,21742 -223555,Cc1ccc(N2CC(C(=O)N/N=C/c3c(F)cccc3Cl)CC2=O)cc1,0,0.50829244,2938 -223570,COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)c1ccccc1,0,0.31584996,8583 -223587,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccnc1,0,0.44490486,4213 -223589,CCc1ccc(C(=O)N/N=C(\C)c2ccncc2)s1,0,0.4136213,5012 -223606,Cc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1,0,0.3035762,9193 -223624,Cc1ccc(NC(=S)N2CCCC2)cc1C,0,0.26528835,11371 -223642,Cc1c(C(=O)N/N=C/c2ccoc2)cccc1[N+](=O)[O-],0,0.55332285,2214 -223651,COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)o2)cc1,0,0.27152824,10998 -223681,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccccc1,0,0.27363062,10861 -223700,CCN(CC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21,0,0.05430375,23741 -223717,CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1,0,0.19319467,16461 -223725,Cc1ccc(-n2ncc(C(=O)NCC3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C,0,0.27884954,10554 -223729,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.19956301,16009 -223733,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(C(C)=O)cc3)ccc2c1,0,0.34936714,7143 -223742,COC(=O)c1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16636986,18497 -223783,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.11679148,21765 -223804,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.17275019,17997 -223807,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.14192651,20220 -223850,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)nn(C)c2C)cc1,0,0.20468199,15626 -223853,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCc2c(C)noc2C)C1,0,0.15460269,19353 -223864,CCCCc1nc2cc(C(=O)N3CCCC(COC)C3)ccc2o1,0,0.22634906,13992 -223865,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1,0,0.22738637,13923 -223871,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCN1CCCC1=O,0,0.057124604,23717 -223873,C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1,0,0.3157193,8588 -223891,Cc1ccn(CCC(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n1,0,0.21028541,15185 -223909,COc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1OC,0,0.19288811,16486 -223921,COc1ccccc1OCc1cc(C(=O)N2CCN(C)C(c3ccccc3)C2)no1,0,0.2977349,9536 -223927,Cc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1,0,0.21120985,15087 -223930,Cc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(C)c1,0,0.09476903,22847 -223939,CC(C)c1ccc(NC2CCCN(C(=O)CN3CCCC3=O)C2)cc1,0,0.10574886,22379 -223948,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.38733009,5797 -223951,O=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23740192,13214 -223986,COc1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1,0,0.31695998,8528 -223987,COc1cc(C(=O)NCCc2ncccc2C)ccc1OC1CCN(C(C)=O)CC1,0,0.15630691,19215 -224007,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.10017059,22619 -224019,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1C,0,0.3084653,8955 -224033,C/C(=N\NC(=O)COc1ccc(C)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.3473904,7213 -224034,N#Cc1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.56067413,2089 -224057,COc1ccc(N2CCN(C3CCCN(S(=O)(=O)c4ccccc4)C3)CC2)cc1,0,0.19599536,16265 -224081,CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)o1,0,0.12749977,21177 -224084,O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(COc2c(F)cccc2F)on1,0,0.14397305,20079 -224092,CCc1nnc(SCC(=O)Nc2nnc(C)s2)n1CC1CCCO1,0,0.14874293,19784 -224098,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.2591154,11773 -224103,C=CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1,0,0.12109974,21536 -224106,Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.5303199,2567 -224113,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1,0,0.35909432,6781 -224134,Cc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.097715944,22725 -224147,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccco1,0,0.30712014,9019 -224149,O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.17991894,17449 -224170,O=C(O)CCN1C(=O)c2ccc(NC(=O)COc3ccccc3)cc2C1=O,0,0.11170722,22081 -224194,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cccnc3)CC2)cc1,0,0.20767373,15403 -224198,COc1cc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(OC)cc1Cl,0,0.13926972,20386 -224209,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2cccc(Cl)c2)C1,0,0.12981662,21020 -224214,Cc1ccn(CCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1,0,0.1326255,20835 -224234,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,0,0.14911456,19759 -224237,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc1OC,0,0.28710765,10096 -224242,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCN2CCCCC2=O)c(F)c1,0,0.0832434,23215 -224256,COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(OC)c1,0,0.3111361,8827 -224268,CC1CCCCC1NC(=O)c1ccncc1,1,0.20423077,15653 -224273,O=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12929189,21054 -224285,COc1ccccc1CN1CC(C(=O)NCCc2ccc(C)o2)CCC1=O,0,0.19969486,16000 -224286,Cc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.3691024,6424 -224327,CN(C)S(=O)(=O)c1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.18320923,17213 -224329,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCc1ccc(Cl)cc1Cl,0,0.26372808,11476 -224331,Cc1nn(CCOc2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.40297028,5297 -224336,CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1,0,0.1526859,19500 -224337,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)cc(OC)c1,0,0.14978947,19705 -224339,CC(Oc1ccccc1Cl)C(=O)N1CCCN(C)CC1,0,0.20885184,15296 -224340,CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1,0,0.15445784,19365 -224352,Cc1ccnc(NC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.43884334,4367 -224356,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)c1OC,0,0.39463705,5571 -224358,Oc1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2,0,0.23855464,13125 -224371,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1Cl,0,0.19103971,16643 -224375,O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,0,0.32735494,8048 -224385,COc1cccc(NC(=O)CN(C)C(=O)CC(C)c2ccccc2)c1,0,0.15146838,19573 -224390,O=C(NCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.26319984,11517 -224405,O=C(Nc1cccc(-n2cnnn2)c1)c1ccncc1,0,0.16901357,18291 -224413,C=CCn1c(SCC(=O)Nc2ccccc2C)nc(O)cc1=O,0,0.18766853,16868 -224431,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)o1,0,0.46749422,3712 -224438,O=C(Nc1cccc(Br)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.16194646,18813 -224447,O=C(NCC1CCOCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.15968904,18979 -224458,O=S(=O)(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccccc1,0,0.27911112,10541 -224465,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,0,0.20923233,15270 -224471,CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.28906733,9988 -224492,O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1,0,0.17743506,17634 -224499,COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1F,0,0.2223017,14278 -224503,CC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.21272719,14979 -224512,O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccc(Cl)cc1Cl,0,0.15076971,19622 -224514,Cn1cc(CCC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)cn1,0,0.1019773,22537 -224529,Cc1c(C)c2ccc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2oc1=O,0,0.08256651,23234 -224533,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.25709024,11897 -224538,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,0,0.3335379,7800 -224552,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(Cl)s3)CC2)cc1,0,0.26119965,11642 -224568,COc1ccc(C)cc1NC(=O)Nc1ccncc1,0,0.31886086,8437 -224587,CNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(C)cc1,0,0.56641895,2016 -224600,Cc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.14177062,20230 -224637,O=C(O)c1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1,0,0.17501165,17816 -224646,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc(OC)c1OC,0,0.36712834,6499 -224651,C=CCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.12409862,21374 -224678,Cc1cccc(C(=O)NC(=S)N(C)C2CCCCC2)c1,0,0.37497547,6214 -224681,Cc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)no1,0,0.20744313,15418 -224694,CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1,0,0.11103502,22106 -224698,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cn1,0,0.21478683,14830 -224706,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccccc2)c1,0,0.13796541,20469 -224734,Cc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCCC1,0,0.17309417,17971 -224748,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(C)cc2)cc1Br,0,0.20929831,15265 -224761,CC(=O)N(C)c1ccc(OCC(O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.37160954,6331 -224765,Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccccc12,0,0.41815227,4888 -224767,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1c(F)cccc1F,0,0.19755045,16153 -224768,CCc1cc(C(=O)OC)c(NC(=O)c2ccoc2C)s1,0,0.40339938,5281 -224773,CC(C)(C)OC(=O)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)O)CC1,0,0.14280336,20159 -224775,COc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1COc1ccccc1C(N)=O,0,0.70936865,687 -224786,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.32600948,8116 -224810,O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.14332876,20109 -224824,COc1ccc(C(=O)NCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.21967486,14478 -224827,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCCCC1,0,0.18291396,17238 -224831,CC(C)n1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.11824339,21685 -224844,COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c(OC)c1,0,0.25775546,11846 -224845,COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.26348117,11497 -224859,COc1ccccc1NC(=S)N1CCCCCC1,0,0.17432597,17878 -224878,COc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OC,0,0.17283505,17993 -224882,Cc1ccc(C(=O)N=c2sccn2C)o1,0,0.37786442,6115 -224893,Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1,0,0.33233035,7850 -224898,O=C(Nc1ccncc1)Nc1cccc(Cl)c1Cl,0,0.34645933,7260 -224907,O=C(NNC(=S)Nc1ccccc1)c1cc(Br)ccc1Cl,0,0.45993555,3875 -224911,CCOc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.219094,14528 -224926,COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F,0,0.22725525,13934 -224940,CC(NC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.3038335,9180 -224954,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1)C1CCOC1,0,0.15515454,19307 -224957,COc1cccc(NC(=O)CCC2CCN(C(=O)c3sccc3C)CC2)c1,0,0.22061947,14404 -224959,CNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.4792578,3479 -224964,COc1ccc(Cl)cc1NC(=O)NN1CCN(C)CC1,0,0.18234207,17268 -224997,Cc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.578713,1842 -225008,CCC(CC)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.22356191,14194 -225009,CC(=O)NC(CC(=O)NCCc1ccccc1)c1ccccc1,0,0.083112456,23217 -225022,Cc1c(Cl)cccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.19398418,16405 -225025,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)c1ccc(O)cc1,0,0.7527814,442 -225054,O=C(NCC1CCCO1)c1cc(Br)c(Br)s1,0,0.22066146,14399 -225055,CN(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.30396965,9175 -225056,COCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.20869891,15312 -225061,Cc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,0,0.21182849,15039 -225065,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.37105718,6357 -225080,O=C(N/N=C\c1ccc([N+](=O)[O-])s1)C1COc2ccccc2O1,0,0.90380645,52 -225091,COc1ccc(CCN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC,0,0.113217905,21981 -225131,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)oc2C)c(=O)[nH]c1=O,0,0.25183132,12247 -225132,CC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C)CC1,0,0.116662234,21772 -225135,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.19911486,16047 -225150,CC(=O)Nc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)cc1,0,0.19195427,16569 -225160,O=C(COC(=O)c1ccccn1)c1cccc(Br)c1,0,0.20385654,15682 -225163,Cc1ccsc1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25257018,12190 -225168,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1,0,0.11640585,21798 -225184,Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1,0,0.5798541,1826 -225195,Cc1sc2ncnc(SCC(=O)N3CCCC(C(F)(F)F)C3)c2c1C,0,0.20069362,15907 -225203,NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.4548085,4002 -225217,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Br)cc2)cc1OCC,0,0.15956001,18986 -225219,COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1OCC(C)C,0,0.22603768,14016 -225221,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCCC2)cc1,0,0.18604249,16991 -225230,CCOC(=O)c1ccccc1NC(=O)COC(=O)CC1CCCCC1,0,0.10640938,22349 -225246,CC(=O)NC(C(=O)N1CCC(c2nc3ccccc3s2)CC1)C(C)C,0,0.22505394,14082 -225250,COc1ccc(-c2cc(C(=O)N(C)Cc3ccc(F)cc3)c3ccccc3n2)cc1OC,0,0.66998667,968 -225251,Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)o1,0,0.062490284,23655 -225258,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.099212445,22657 -225266,CC(=O)c1cccc(NC(=O)Nc2nc(C)cc(C)n2)c1,0,0.31101125,8835 -225273,Cc1cccnc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.10809401,22267 -225295,Cc1c(Cl)cccc1NC(=O)CSC(C)c1nc2ccccc2c(=O)[nH]1,0,0.3424419,7418 -225301,CCOc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,0,0.25338906,12132 -225303,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)cc1,0,0.7739178,355 -225305,CC(NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.27089307,11033 -225306,CC(C)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.20848379,15336 -225312,CC1CC(C)CN(C(=O)CNC(=O)c2ccc3ccccc3c2)C1,0,0.16018727,18935 -225329,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.116553016,21781 -225345,O=C(N/N=C/c1ccccc1O)C1CCCC1,1,0.84875697,131 -225353,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cccc(O)c1,0,0.20037612,15935 -225359,CCc1ccc(OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc2ccc(CC)cc2)cc1,0,0.17610253,17737 -225372,CCOc1ccccc1N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1,0,0.48407337,3382 -225375,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCOCC2)c1,0,0.18476786,17092 -225385,C/C(=N\NC(=O)c1cccc(Br)c1)c1cccnc1,0,0.4898311,3267 -225387,CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1,0,0.21091878,15115 -225395,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCCCC1,0,0.14306924,20134 -225404,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(C3CC3)s2)C1=O,0,0.16586521,18539 -225413,CCOc1ccccc1NC(=S)NC(=O)C1CC1,0,0.31047004,8859 -225414,O=C(c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)N1CCCC1,0,0.18170546,17319 -225440,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.33240807,7846 -225455,CCOc1ccc(CCNC(=O)c2cnc(C)cn2)cc1OCC,0,0.2340679,13462 -225476,CCOC(=O)C1=C(COC(=O)Cc2ccccc2)NC(=O)NC1C,0,0.16584115,18543 -225490,O=C(c1ccncc1)N1CCc2ccccc2C1,0,0.31273735,8744 -225502,COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(C)c2c1,0,0.2405171,12981 -225508,CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.15419753,19386 -225520,COc1cccc(CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)c1OC,0,0.13446565,20700 -225524,CCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.29814517,9510 -225530,CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1ccco1,0,0.145255,20012 -225536,O=C(NCCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Br)cc1,0,0.15148449,19571 -225562,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCCCC1,0,0.057954162,23711 -225574,C/C(=N\NC(=O)C1CC1)c1ccc(C)c(C)c1,0,0.29634243,9604 -225575,CCOc1cc(/C=N/NC(=O)C2CC2)ccc1OC(C)C,0,0.29012996,9928 -225618,Cc1ccc(Cl)cc1NC(=O)NCc1ccccn1,0,0.3162898,8564 -225632,CN(CCOc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.2248606,14097 -225636,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccccc2)C1=O,0,0.22297129,14232 -225658,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.23678774,13271 -225659,CCOc1ccc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1OCC,0,0.17498456,17819 -225698,COc1cc(-c2nc(CCNC(=O)c3ccco3)cs2)cc(OC)c1OC,0,0.4903452,3255 -225721,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3ccc(N(C)C)cc3)ccc2O1,0,0.2403519,12991 -225729,Cn1nnc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)n1,0,0.5117134,2894 -225731,CCCCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.289913,9943 -225742,CN(C)C(=O)c1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.26079056,11660 -225748,Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.21126635,15082 -225772,CC(Sc1nnc(C2CC2)n1N)C(=O)NC1CCCCC1C,0,0.11229315,22035 -225775,COC(=O)c1cc(CNC(=O)c2ccccc2OCc2c(C)noc2C)ccc1OC,0,0.25711843,11893 -225776,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(F)c2)c1,0,0.28381246,10286 -225793,CCCCCC(NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O,0,0.11647222,21791 -225799,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CCCCC1,0,0.07666484,23394 -225811,CCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.3061138,9068 -225830,O=C(NNC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1,0,0.3843434,5901 -225844,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O,0,0.0885106,23052 -225854,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.21323563,14945 -225871,Nn1c(SCC(=O)Nc2ccccc2F)nnc1C1CCCCC1,0,0.098890625,22672 -225875,Cc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1,0,0.06682465,23590 -225881,Cc1cc(C)cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.30192718,9283 -225907,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.21521418,14797 -225908,NC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-],0,0.23238151,13583 -225931,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1,0,0.21174079,15046 -225938,COc1cc2c(cc1OC)CN(C(=O)CNC(=O)c1ccc(OC(F)F)cc1)CC2,0,0.26217481,11579 -225941,COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O,0,0.24286374,12827 -225951,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1C(F)(F)F,0,0.3084031,8960 -225964,CC1CCCCN1C(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.101134546,22577 -225969,Cc1ccsc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.27007312,11081 -225970,O=C(Cc1c(F)cccc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.20833829,15349 -226016,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1,0,0.0852445,23163 -226030,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n[nH]1,1,0.7877733,299 -226041,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc(Br)o1,0,0.17658062,17707 -226045,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)cc1,0,0.17252246,18021 -226052,COc1ccccc1C(=O)NCCC(=O)NCCOc1ccccc1,0,0.16021542,18934 -226070,Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C)s2)cc1,0,0.18202274,17294 -226082,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.19387254,16411 -226087,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1,0,0.21317723,14952 -226094,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.08002645,23306 -226101,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC(Cc2ccccc2)(c2ccccc2)C1=O,0,0.24733348,12520 -226112,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1,0,0.28171405,10399 -226117,CC(OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cn1,0,0.2887973,10001 -226118,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccco1,0,0.2885858,10014 -226131,COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1,0,0.12713206,21202 -226136,Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)oc2ccccc12,0,0.33966383,7547 -226137,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1,0,0.37024027,6389 -226144,CCN(CC)c1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.42920607,4575 -226156,CC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09297391,22918 -226170,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1cccc(C)c1,0,0.13525264,20641 -226174,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O,0,0.19608541,16255 -226178,O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.19331336,16453 -226188,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1OC,0,0.27107197,11021 -226193,CC1CCN(CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1,1,0.33572915,7705 -226199,CN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.11048151,22141 -226212,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.31482232,8633 -226220,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1,0,0.23676354,13273 -226226,CCC(C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.13087931,20950 -226234,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(O)c4ccccc4)ccc23)cc1,0,0.4193884,4857 -226238,CCCc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.109305754,22206 -226241,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.47368655,3566 -226260,CCc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.21136542,15072 -226268,O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1ccnc1,0,0.40409687,5263 -226271,CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1,0,0.39539722,5535 -226298,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.13041623,20978 -226306,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.1204685,21570 -226325,Cc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c(Cl)cc12,0,0.24947892,12397 -226329,COc1ccccc1/C=C1/SC(=S)N(C(C)C(=O)NC2C=CS(=O)(=O)C2)C1=O,0,0.30871803,8947 -226357,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Br)c1,0,0.26070413,11665 -226368,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)NCc4ccccn4)ccc23)cc1,0,0.15303665,19477 -226385,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccc(Br)cc1,0,0.29253387,9803 -226388,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.18351689,17187 -226410,COc1ccc2[nH]c(C(=O)NCCCN3CCCC3=O)c(C)c2c1,0,0.18154113,17330 -226412,Cc1c(OC(C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3,0,0.18557471,17023 -226439,COc1ccc(/C(C)=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c(OC)c1,0,0.24334663,12780 -226442,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N2CCCCC2CCO)C1=O,0,0.40101036,5370 -226451,CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)C1CCS(=O)(=O)C1,0,0.27672452,10687 -226460,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.10802392,22270 -226468,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,1,0.5595114,2106 -226473,CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1,0,0.17618686,17733 -226485,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1,0,0.120195754,21585 -226492,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.16178524,18829 -226510,COc1cccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)c1,0,0.15456684,19355 -226511,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1cc(Cl)ccc1Cl,0,0.27595907,10724 -226514,Cn1cccc1/C=N\NC(=O)C1COc2ccc(C(C)(C)C)cc2O1,0,0.49569383,3162 -226524,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.17305823,17973 -226575,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.19507688,16325 -226583,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccccn1,0,0.17442527,17873 -226587,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.20755668,15413 -226620,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC,0,0.08097526,23282 -226631,Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1,0,0.57153493,1930 -226633,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1,0,0.26651204,11292 -226635,COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4cccc(C)c4nc32)cc1,1,0.9823006,1 -226636,COc1ccc(-c2nonc2NC(=O)c2oc3ccc(F)cc3c2C)cc1OC,0,0.5900273,1720 -226651,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1,0,0.36952448,6411 -226660,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCN3CCOCC3)c12,0,0.18088159,17389 -226663,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1,0,0.34250465,7416 -226664,CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)CC1,0,0.11247118,22028 -226680,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.12522754,21315 -226692,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)nnn2-c2nonc2N)cc1,0,0.5829884,1793 -226696,COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=CC1=O,0,0.12421717,21362 -226706,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.25028974,12327 -226713,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Cl)cc1,0,0.38330168,5926 -226716,Cc1cc(C)n(CC(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n1,0,0.27203688,10974 -226739,c1ccc(-n2nnc3ccccc32)cc1,0,0.3423565,7421 -226742,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.25213942,12226 -226748,CNS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1,0,0.4485214,4137 -226752,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccccc1F,0,0.12868944,21095 -226755,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2)cc1,0,0.04512733,23798 -226756,CCCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21,0,0.664233,1001 -226760,COc1ccccc1C(=O)NCC(=O)N=Nc1c(O)n(C(C)C)c2ccccc12,0,0.34154236,7462 -226763,O=C(CSC(=S)N1CCCC1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.12606667,21258 -226779,Cc1cccc(C(=O)OCC(=O)c2cccc(Br)c2)c1O,0,0.37194493,6318 -226780,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O,0,0.26382875,11466 -226794,O=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(Br)cc1,0,0.20429568,15646 -226803,Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.24167629,12901 -226814,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1,1,0.35953772,6763 -226826,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,0,0.16979828,18222 -226835,COc1cccc(CC(=O)NNC(=O)c2ccc3c(c2)OCO3)c1,0,0.17533584,17785 -226837,COc1ccc(OC)c(S(=O)(=O)CC(O)CS(=O)(=O)c2ccccc2)c1,0,0.4051954,5232 -226884,CCOc1ccsc1C(=O)NNC(=O)c1ccco1,0,0.21448302,14853 -226887,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.20800483,15365 -226888,COC(=O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1,0,0.2622126,11577 -226894,Cc1onc(NC(=O)NC(=O)c2c(F)cccc2Cl)c1Br,0,0.2354596,13364 -226905,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccccc1,0,0.20190842,15831 -226906,O=C(CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.2179321,14601 -226908,CN1C2CCC1CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2,0,0.27314368,10892 -226918,Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1,0,0.31482095,8634 -226933,Cc1ccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)cc1,0,0.5325266,2533 -226935,CC(C)c1c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)nnn1-c1nonc1N,0,0.71767676,630 -226941,CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.7369869,522 -226969,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1,0,0.2045012,15635 -226982,O=C(NCC1CCCCC1)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1,0,0.22832352,13860 -226985,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.24126433,12926 -226989,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.20493312,15610 -226998,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1,0,0.23991805,13023 -227015,Cn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCCC1,0,0.33099055,7908 -227021,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1,1,0.7497904,452 -227024,O=C(Cc1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.16698822,18456 -227031,COc1ccccc1OCC(=O)Nc1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.23831451,13149 -227036,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.18905708,16772 -227040,CCC(C)Sc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C,0,0.18463823,17102 -227043,CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC,0,0.1682173,18347 -227045,COc1ccc(NC(=O)CS(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.25756115,11860 -227062,Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1,0,0.3280465,8017 -227068,O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1,0,0.32397872,8206 -227070,COc1ccccc1S(=O)(=O)CC(O)COc1ccccc1Cl,0,0.38153857,5985 -227082,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.67602277,911 -227087,CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,0,0.32126877,8314 -227099,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1-n1cccc1,0,0.38737962,5796 -227125,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,0,0.23373578,13479 -227148,CN(C)C1=NC[C@H](Cc2ccccc2)N1CC1CCC(C(C)(C)C)CC1,0,0.23260732,13568 -227165,CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.23333445,13512 -227170,c1ccc(NC2=NCCN2CC2CCCC2)cc1,0,0.3722414,6302 -227174,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1,0,0.11583359,21841 -227181,COc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccccc3)cc(=O)[nH]2)cc1,0,0.09071937,22990 -227190,COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1,0,0.1631619,18729 -227191,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1,0,0.220267,14434 -227206,COc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC,0,0.32625312,8107 -227225,COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.3940064,5589 -227229,CCCCCc1c(O)nc(SCC(=O)NCC2CCCO2)[nH]c1=O,0,0.077984944,23370 -227231,COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1OC,0,0.38817802,5757 -227238,COc1ccc(NC(=O)CN2CCC(n3c(C)nc4cc(F)ccc43)CC2)c(OC)c1,0,0.28440496,10255 -227240,COc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc(OC)c1OC,0,0.4061074,5200 -227253,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc([N+](=O)[O-])cc3)ccc2O1,0,0.12607095,21257 -227290,Cc1noc(C)c1C(=O)Nc1ccc(C#N)cc1,0,0.4012834,5358 -227291,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.46304202,3800 -227296,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl,0,0.2977703,9534 -227301,COc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1,0,0.36445376,6588 -227317,O=C(O)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.09177222,22955 -227322,CCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23972312,13034 -227337,Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1,0,0.16387437,18682 -227356,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)cc1,0,0.55956393,2105 -227360,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C,0,0.51304233,2863 -227395,COc1ccc(NC(=O)CS(=O)c2ccc(Br)cc2)cc1,0,0.28224912,10369 -227396,O=C(NC1CC1)c1cc2cc3ccccc3nc2s1,0,0.46901944,3683 -227416,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.21484567,14824 -227418,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,0,0.2567793,11918 -227419,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCCc1ccccc1,0,0.25456747,12071 -227429,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C,0,0.17416364,17888 -227446,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC,0,0.1750037,17817 -227486,COC(=O)c1c(S(=O)(=O)N2CCOCC2)c(C)n(C)c1C,0,0.18050219,17412 -227496,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)cc1,0,0.2854762,10194 -227499,O=C(O)c1cc2cc(F)ccc2[nH]1,0,0.17082575,18156 -227501,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(OC)cc12)c1ccc(F)cc1,0,0.46027982,3863 -227509,S=c1nc[nH]c2nc[nH]c12,0,0.28139764,10413 -227527,CCCCN1CC(O)C(O)C(O)C1CO,0,0.2777018,10629 -227531,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.22540453,14060 -227556,O=C(O)[C@H]1CN(C/C=C/P(=O)(O)O)CCN1,0,0.20316595,15740 -227567,C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21,0,0.26192325,11597 -227573,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.81162494,224 -227598,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0,0.33194527,7870 -227607,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0,0.17362306,17925 -227623,FC(F)OC(F)(F)C(F)Cl,0,0.2675485,11246 -227639,Cc1ccccc1N1C(=O)c2cc(N)ccc2N/C1=C\F,0,0.81658196,208 -227680,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.6622245,1019 -227682,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,0,0.23122123,13656 -227712,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0,0.36848876,6448 -227728,Nc1ccncc1N,0,0.2916603,9843 -227751,C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@@]2(C)C(C)CC[C@@]3(CCC(=O)[C@@H]32)[C@H](C)[C@H]1O,0,0.27393812,10846 -227755,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.24265485,12839 -227773,COC(F)(F)C(Cl)Cl,0,0.32371745,8217 -227779,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,0,0.33888918,7581 -227791,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,0,0.25603855,11970 -227794,CNC(C)[C@@H](O)c1ccc(O)cc1,0,0.21947747,14496 -227809,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,0,0.1411361,20275 -227810,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,0,0.42439145,4706 -227816,CCCC[C@H](O)c1ccccc1,0,0.24608003,12616 -227843,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1,0,0.06567599,23611 -227875,CCCCCCCCCC(=O)NO,0,0.4018859,5333 -227886,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,1,0.8536272,128 -227916,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(F)cc1)CS(=O)(=O)C2,0,0.09179214,22953 -227927,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)C1,0,0.1947179,16349 -227932,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.23190755,13614 -227933,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Br)cc1,0,0.26580572,11340 -227936,O=C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.33416468,7765 -227938,CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.23168711,13627 -227943,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1C(F)(F)F)CS(=O)(=O)C2,0,0.1862914,16975 -227974,CCc1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16226107,18793 -227981,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)Nc1ccc2c(c1)OCCO2,0,0.15521823,19301 -227983,CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1,0,0.4515431,4070 -228011,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.40856296,5130 -228023,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.2656869,11346 -228035,NS(=O)(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1,0,0.3222926,8278 -228038,O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.28431556,10261 -228048,COc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c(OC)c1,1,0.63719827,1226 -228055,COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S,0,0.40284398,5300 -228058,COc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1,1,0.5322196,2542 -228066,CC(SC1=NCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.25014293,12346 -228087,Cn1c(=NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2ccccc21,0,0.45474243,4005 -228095,Cc1ccc(C)c(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.38180184,5977 -228114,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.103232004,22496 -228126,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CC1,0,0.10492724,22419 -228143,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccccc1,0,0.133599,20759 -228169,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.27330032,10880 -228170,CCc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.23932622,13063 -228201,CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)c2C(N)=O)C1,1,0.43483815,4456 -228212,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C2=COCCO2)o1,0,0.39938796,5410 -228224,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2,0,0.16718042,18441 -228234,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3cccc(Cl)c3)co2)CC1,0,0.29537237,9660 -228246,Cc1ccccc1NC(=O)COc1coc(CN2CCCc3ccccc32)cc1=O,0,0.21188682,15035 -228247,Cc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.31770298,8488 -228251,COc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.31526917,8608 -228253,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC1CCCC1,0,0.13111544,20934 -228258,Cc1ccc(C)c(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)c1,0,0.33105767,7905 -228269,COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1,0,0.25588343,11984 -228283,C=CCn1c(SCC(=O)N2CCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.12446774,21345 -228299,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.22532722,14063 -228303,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C(=O)N2CCN(C)CC2)cc1,0,0.17297184,17979 -228309,COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,0,0.24079365,12960 -228319,COc1ccc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)nn1,0,0.20863499,15319 -228321,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1C,0,0.3139984,8684 -228335,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1,0,0.21857464,14561 -228343,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)cc1,0,0.21805878,14592 -228346,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc(F)cc1,0,0.1444286,20054 -228352,COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.12530324,21310 -228361,O=C(C(=O)N1CCCCC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.1599073,18963 -228366,Cc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)cc1,0,0.2731809,10890 -228367,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1cc(F)ccc1F,0,0.32018802,8369 -228368,O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1,0,0.20756961,15409 -228369,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,0,0.45939857,3885 -228371,CCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.13295059,20810 -228372,O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCO3,0,0.25288147,12166 -228378,O=C(NCCC1=CCCCC1)c1c(O)nc2sccn2c1=O,0,0.20499715,15608 -228381,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)nn1,0,0.27748105,10642 -228386,O=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O,0,0.16997905,18208 -228480,Cc1ccc(C)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.24034357,12992 -228485,COc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1OC,0,0.10639007,22351 -228505,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1ccccc1F,0,0.13909583,20405 -228556,CNC(=O)c1c(NC(=O)C2=COCCO2)sc(C)c1C,0,0.41777202,4899 -228589,Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.2400668,13014 -228609,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccccc1F,0,0.23782182,13181 -228617,CCOc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.19616869,16247 -228634,CC(=O)Nc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.15328607,19457 -228641,COc1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1,0,0.264427,11425 -228643,C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O,0,0.2529118,12162 -228648,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.3337079,7794 -228650,CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.13131143,20922 -228664,CCOc1cccc2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc12,1,0.49719173,3131 -228683,O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)OCO2,0,0.28692526,10103 -228687,O=C(c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,0,0.2635569,11488 -228693,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)N1CCCCC1,0,0.13270648,20831 -228717,COc1ccc(F)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.13771378,20488 -228719,Cc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.6172143,1436 -228739,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.082311735,23239 -228753,Cc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O,0,0.09254718,22927 -228755,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16950722,18248 -228757,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.21982011,14471 -228759,O=C(NCc1ccccn1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.20601451,15513 -228766,COC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.38425922,5904 -228768,COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1,0,0.16446167,18648 -228770,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCCc1ccccc1,0,0.1930806,16469 -228774,Nn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCCC1,0,0.13909462,20406 -228795,CC1CCN(C(=O)CSc2ccc(-c3cccnc3)nn2)CC1,0,0.05389117,23746 -228805,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1cccc(F)c1,0,0.19612755,16250 -228810,COc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12,0,0.40689766,5177 -228813,Cc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.20564736,15551 -228819,Cc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1C,0,0.23882484,13104 -228829,O=C(NCCCN1CCCC1=O)C(=O)Nc1cccc(F)c1,0,0.1416146,20240 -228830,Cc1cc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc3c(c2)OCO3)c(C)c1,0,0.29339,9766 -228841,Cc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1,0,0.3039379,9177 -228845,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.5478566,2290 -228846,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(C)cc2)cc1,0,0.48231047,3418 -228848,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.19933099,16027 -228849,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)c1,0,0.24745186,12513 -228920,COc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1,0,0.18311207,17223 -228922,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C,0,0.09168602,22959 -228939,Cc1cccc(C)c1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.5598342,2099 -228952,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.2688866,11149 -228954,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.25432527,12085 -228966,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.23820792,13160 -228967,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1C,0,0.31754866,8498 -228976,CCOc1ccc(-n2ccnc(SCC(=O)Nc3ccc(CC)cc3)c2=O)cc1,0,0.37379333,6246 -228992,CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.18537535,17045 -228996,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.27457908,10814 -229020,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.51501316,2829 -229028,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.24385358,12756 -229032,Cc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.48973763,3268 -229041,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cnc2s1,0,0.46532384,3759 -229053,Cc1cn2c(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cnc2s1,0,0.35595268,6888 -229075,COC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.15666343,19187 -229086,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1,0,0.30387625,9178 -229095,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.27845553,10579 -229097,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.13112383,20933 -229111,COc1ccc(N2CC(C(=O)Nc3c(C(N)=O)oc4ccccc34)CC2=O)cc1,0,0.37757006,6127 -229125,COc1ccccc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.32990697,7947 -229128,COC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.10717105,22320 -229132,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)c1,0,0.121735126,21503 -229141,COc1cccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1,0,0.31569374,8589 -229143,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)c1,0,0.4655566,3751 -229153,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)c1,0,0.37186864,6319 -229154,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.74874675,457 -229164,O=C1CC2(CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)Oc2ccccc21,0,0.26560882,11352 -229165,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.24034256,12993 -229169,COc1ccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,1,0.7309146,555 -229176,O=C1CC2(CCN(C(=O)c3ccc(Br)cc3)CC2)Oc2ccccc21,0,0.36621836,6539 -229178,COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1C,0,0.4582675,3911 -229190,Cc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13094056,20945 -229194,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccccc1,0,0.20010705,15969 -229203,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21)C(C)C,0,0.18007755,17439 -229205,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.20399585,15670 -229246,Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.2099719,15215 -229270,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccco2)cc1,0,0.22001584,14459 -229273,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.2056481,15550 -229291,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)cc1,1,0.58971083,1722 -229304,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)cc3)C2)cc1,1,0.26814476,11210 -229311,COc1cccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1,0,0.34853798,7172 -229320,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1OC,0,0.109140515,22216 -229324,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCCc1ccccc1,0,0.13086726,20953 -229334,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1,0,0.10733311,22311 -229339,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1,0,0.13628297,20582 -229342,CCOc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1,0,0.25856695,11814 -229344,Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.22449255,14120 -229387,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.17703137,17672 -229411,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)c(C)c1,0,0.41041517,5088 -229416,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CC1,0,0.24589218,12629 -229422,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccc(Cl)cc1,0,0.17714922,17662 -229429,CCOc1ccc(N2CC(NC(=O)c3ccc4ccccc4c3)CC2=O)cc1,0,0.32520837,8144 -229439,Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1,0,0.42723286,4638 -229450,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccc(OC)c(OC)c4)nn23)cc1,0,0.110257365,22152 -229463,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2,0,0.21070667,15140 -229471,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)ccc3C)nc1=O)CCC2,0,0.21542303,14781 -229484,Cn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SCC2,0,0.109818034,22178 -229492,O=C(CSc1nccn1Cc1ccccc1)Nc1ccccc1,0,0.2888617,9997 -229515,CC1CC(C)CN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.17161241,18095 -229526,COc1cc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc(OC)c1,0,0.113105066,21992 -229541,COc1ccc(CC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.190462,16681 -229562,O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc(Cl)cc1,0,0.3079714,8976 -229564,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1F,0,0.16008043,18948 -229569,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nnc(SCC)s3)n12,0,0.1695466,18240 -229581,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC3CCCCC3)n12,0,0.079185374,23330 -229583,Cc1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)c(C)c1,0,0.4000325,5393 -229591,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1,0,0.19014445,16700 -229592,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.24249746,12854 -229595,COc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2,0,0.18332934,17203 -229608,CC(C)c1ccc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1,0,0.20211901,15814 -229633,COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.105142765,22408 -229653,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.13531761,20634 -229665,COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)o2)cc(OC)c1OC,0,0.500422,3075 -229672,O=C(CCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.2294685,13773 -229684,Cc1ccc(C)c(-c2nnc(NC(=O)C3=COCCO3)o2)c1,0,0.38663808,5825 -229716,Cc1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCN(C)CC2)cc1,0,0.1724808,18028 -229740,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.14249338,20180 -229745,Cc1cc(C)cc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.30143932,9312 -229763,CCCCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.06717002,23584 -229767,Cc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)nc(=O)n2c1,0,0.35108104,7093 -229795,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC1,0,0.09889539,22670 -229796,CCOc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1,0,0.13299704,20807 -229797,O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.24454978,12711 -229799,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCC1CCCO1,0,0.060075775,23692 -229800,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.13950919,20367 -229804,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCCc1ccccc1,0,0.07250084,23487 -229807,COc1ccccc1CNC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.18384543,17162 -229809,O=C(NCCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.45706764,3944 -229831,COc1cccc(C(=O)NCCS(=O)(=O)NC(C)CCc2ccccc2)c1,0,0.24027765,12998 -229839,N#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.38718736,5801 -229873,Cc1ccc2nc(SCC(=O)NCc3ccccc3Cl)nc(=O)n2c1,0,0.3063347,9053 -229887,CCOC(=O)N1CCN(C(=O)CSc2nc(=O)n3cc(C)ccc3n2)CC1,0,0.16453326,18637 -229906,Cc1ccc(-c2ccc(SCC(=O)NC3CCCC3)nn2)cc1,0,0.13880779,20423 -229909,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1,0,0.22109623,14371 -229910,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(F)cc2)no1,0,0.15757701,19125 -229933,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1F,0,0.16990823,18213 -229954,Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1,0,0.30507097,9123 -229957,Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1,0,0.2891411,9986 -229963,CCS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.4196707,4849 -229965,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2ccccc21,0,0.46299878,3803 -229966,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCc1ccco1,0,0.19127204,16626 -229980,Cc1ccc2nc(SCC(=O)N3CC(C)OC(C)C3)nc(=O)n2c1,0,0.20067127,15909 -229987,COc1ccc(CCNC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1OC,0,0.20616356,15498 -229996,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.32756278,8042 -230011,Cc1ccc(NC(=O)c2cnc(SCC(=O)c3ccccc3)n(C)c2=O)cc1,0,0.36745873,6483 -230019,CC(C)(Cc1ccccc1)NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.18950969,16742 -230020,Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1C,0,0.61888933,1415 -230042,COc1ccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)cc1,0,0.23535438,13378 -230050,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)cc1,0,0.14551352,19999 -230057,O=C1CCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2N1CC3,0,0.30786958,8985 -230060,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,1,0.22933328,13788 -230064,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1,0,0.4171189,4919 -230067,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCCC(C)C)CC3)cc1,0,0.17356159,17934 -230073,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)cc1,0,0.36785087,6469 -230088,CCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.12155032,21515 -230092,Cn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2,0,0.113442816,21967 -230101,CC(C)(NC(=O)c1ccccc1)c1nc2ccccc2s1,0,0.36840653,6454 -230111,COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)C(=O)O)cc1,0,0.29421157,9715 -230116,O=C([O-])c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1,0,0.68143547,875 -230119,O=C(Cc1ccccn1)c1ccccc1,0,0.26244336,11560 -230156,CC(O)c1nc(C(C)O)n(CC(=O)c2ccccc2)n1,0,0.25935787,11761 -230164,Cc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34879333,7165 -230175,Cc1ccc(C(=O)Cc2ccccc2)o1,1,0.29341558,9762 -230193,COc1ccc(C(C#N)c2cnccn2)cc1OC,0,0.3618187,6683 -230197,O=S(=O)(c1ccccc1)c1cnc2ccccc2c1,0,0.2871879,10093 -230203,O=P(Oc1ccccc1)(Oc1ccccc1)C(O)c1ccc(Cl)cc1,0,0.57505184,1881 -230267,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccc5c(c4)OCO5)cc1c32,0,0.1615527,18844 -230286,O=C(NCCc1ccc(F)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.19368918,16426 -230290,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4C(F)(F)F)cc1c32,0,0.2757813,10735 -230292,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.37542066,6198 -230293,CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.24982917,12368 -230306,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.2580902,11834 -230315,COc1ccccc1N1CSC2=C(C#N)C(c3ccc(SC)cc3)CC(=O)N2C1,0,0.5279651,2606 -230324,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC,0,0.4869318,3326 -230326,COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC,0,0.42363575,4735 -230328,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.18052766,17409 -230331,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)c(C)c1,0,0.27603224,10720 -230333,Cc1c(S(=O)(=O)N2CCCC2)c(=O)n(C)c(=O)n1C,0,0.08400544,23192 -230350,CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC,0,0.51388305,2847 -230354,CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.79402417,278 -230359,CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1,0,0.16286111,18751 -230361,COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1C,0,0.3225661,8267 -230376,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2,0,0.18551865,17034 -230379,CCN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.2517159,12252 -230401,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1,0,0.27557892,10752 -230409,CC1CC(C)CN(C(=O)CCn2c(=O)oc3ccccc32)C1,0,0.08392002,23195 -230415,COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.24889205,12424 -230441,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1,0,0.22863455,13844 -230446,COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1,0,0.24639463,12594 -230447,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc(F)cc1F,0,0.12006255,21590 -230460,COc1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.1421742,20199 -230464,O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)c(Cl)c1,0,0.18283169,17240 -230472,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc(C)c1C,0,0.4531074,4039 -230491,Cn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.10475897,22424 -230504,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.3259336,8122 -230505,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1C,0,0.35454735,6954 -230510,COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c(OC)c1,0,0.43306932,4500 -230513,CC1C(=O)N2CCCc3cc(NC(=O)C4CC4)cc1c32,0,0.25693637,11910 -230530,Cc1cccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1,0,0.14979404,19703 -230552,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)cc1,0,0.19929336,16032 -230554,COc1cc(OC)cc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.23711637,13240 -230555,O=C(COc1ccccc1F)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.11813309,21692 -230556,COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CS(=O)(=O)C3)cc1,0,0.18412979,17145 -230564,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.23701486,13252 -230581,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.3630014,6635 -230604,COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1,1,0.3558129,6896 -230615,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1OC,0,0.2107693,15130 -230624,Cc1csc2nc(O)c(C(=O)NCCCN3CCCC3=O)c(=O)n12,0,0.2511305,12273 -230626,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2cccs2)c1,0,0.3232928,8237 -230650,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(Cl)cc1,0,0.39498493,5555 -230659,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1,0,0.112545446,22024 -230674,COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.26759773,11242 -230676,CC1CCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)CC1,0,0.15482071,19336 -230683,CC(C)c1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.34291828,7400 -230685,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.11663205,21776 -230696,O=C(COc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.24772741,12495 -230703,Cc1nc2ccccn2c(=O)c1NC(=O)c1cccc2ccccc12,0,0.48511845,3363 -230708,COc1ccc(/C=C/C(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,1,0.5745113,1894 -230709,O=C1CC2(CCN(C(=O)c3ccccc3Cl)CC2)Oc2ccccc21,0,0.37796283,6110 -230713,Cc1ccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.16458216,18631 -230721,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.2118299,15038 -230739,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1,0,0.10683623,22335 -230744,Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12,0,0.46535704,3758 -230752,CCOC(=O)c1ccccc1NC(=O)COc1coc(CN2CCc3ccccc32)cc1=O,0,0.26346394,11499 -230756,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccc([N+](=O)[O-])cc3)co2)CC1,0,0.17648186,17713 -230792,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.31695756,8529 -230806,O=C(CSc1nc(=O)n2ccccc2n1)NC1CCCCC1,0,0.10824997,22258 -230816,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,0,0.2502575,12331 -230839,CC1(C)CCC/C(=C\c2ccccc2)C1=O,0,0.39817354,5456 -230843,O=C(O)c1ccc(N=N/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1,0,0.44415617,4236 -230849,O=C(c1ccccc1)n1c(=O)cc[nH]c1=O,0,0.25440663,12081 -230861,Cc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C,0,0.36037803,6728 -230866,COc1ccccc1NC(=O)Nc1nc(CC(=O)NCc2cccnc2)cs1,0,0.35287988,7019 -230869,O=C(CSc1nc(=O)n2ccccc2n1)N1CCC(Cc2ccccc2)CC1,0,0.11515413,21880 -230870,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.289887,9945 -230874,COc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1,0,0.16810271,18357 -230879,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCCc1ccccc1,0,0.10880447,22236 -230885,CC(c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0,0.29030982,9918 -230896,O=C(CSc1ccc(-c2ccccc2)nn1)NC1CCCC1,0,0.1083447,22255 -230911,O=C(CNC(=O)c1ccccc1)c1ccccc1,0,0.33777797,7619 -230917,O=C1/C(=C\c2ccncc2)CCc2ccccc21,0,0.7548163,431 -230929,CN(C)N1C(=O)CC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.1340609,20729 -230949,Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1,0,0.26496777,11389 -230950,COc1cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc(OC)c1,0,0.2029817,15752 -230961,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,0,0.15423457,19384 -230985,O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cc(Cl)ccc1Cl,0,0.2555284,12010 -230999,O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1F,0,0.5262245,2634 -231002,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.26650956,11293 -231003,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.24368805,12764 -231004,O=C(CCCN1C(=O)S/C(=C/c2ccccc2)C1=S)Nc1ccc(C(=O)O)cc1,0,0.41708827,4920 -231017,COCCn1ccc2c(OCC(=O)NCc3ccc(C)cc3)cccc2c1=O,0,0.35845286,6803 -231019,O=C(NCC1CCCO1)c1c(O)nc2sccn2c1=O,0,0.23098448,13671 -231030,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)NCCc1ccccc1,0,0.21996592,14461 -231037,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1,0,0.20604698,15509 -231044,COc1cccc(CNC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1,0,0.17858809,17548 -231046,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1,0,0.3164395,8556 -231056,Cc1ccccc1OCC(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,1,0.079493344,23320 -231061,O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.14780529,19851 -231062,COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c([nH]c3ccccc32)c1=O,0,0.23696129,13256 -231074,O=C1CC2(CCN(C(=O)c3cccc(F)c3)CC2)Oc2ccccc21,0,0.25856763,11812 -231085,COCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c([nH]c3ccccc32)c1=O,0,0.2292018,13798 -231089,COCCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2cc(C)ccc21,0,0.14012495,20330 -231092,COc1ccc(OC)c(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.10018226,22618 -231102,CCc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.14830352,19822 -231113,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1C(F)(F)F,0,0.2441727,12736 -231132,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccn2)c(C)c1,0,0.4426012,4279 -231139,COc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1,0,0.1532436,19461 -231152,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.27726892,10650 -231154,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCC3)nc12,1,0.22565871,14042 -231167,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2)c2ccccc21,0,0.13864353,20436 -231171,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccco1,0,0.15841919,19058 -231190,COCCn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.15545754,19279 -231195,CCn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.17070639,18162 -231199,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc2c1,0,0.19683012,16203 -231201,O=C(Nc1ccccc1F)c1ccc(C(=O)c2ccccc2)cc1,0,0.39836326,5446 -231206,CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.48695573,3325 -231212,O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1c(F)cccc1Cl,0,0.35808855,6817 -231213,COc1ccc(C(CNC(=O)c2ccc(Br)o2)N2CCN(C)CC2)cc1,0,0.17705761,17668 -231220,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N,0,0.13467006,20687 -231222,Cc1c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c(=O)n1C,0,0.13418043,20718 -231231,COc1ccc(OC)c(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1,0,0.29981428,9404 -231236,CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2O)C1=O)=C\c1ccccc1,0,0.34810525,7192 -231253,O=C(NCCS(=O)(=O)NCc1ccccn1)c1ccccc1,0,0.30713123,9018 -231257,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1OC,0,0.12599014,21264 -231275,COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1,0,0.20679761,15459 -231286,COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3OC)CC2)cs1,0,0.34126168,7474 -231304,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1,0,0.127748,21163 -231308,COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)[nH]c2c1,0,0.2768251,10679 -231309,Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.21629453,14721 -231331,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.3152457,8611 -231350,Cc1c(S(=O)(=O)Nc2cccc3ccccc23)c(=O)n(C)c(=O)n1C,0,0.27602634,10721 -231352,O=C1CC(NS(=O)(=O)c2ccc(F)cc2)CN1c1ccc2c(c1)OCCO2,0,0.32860374,8002 -231372,Cc1ccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1,0,0.32821602,8011 -231374,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC3)C2=O)c1,0,0.46565464,3747 -231375,CCOC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1,0,0.39727122,5484 -231383,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.27836955,10584 -231397,Cc1nc2cc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)ccc2s1,0,0.31144953,8808 -231410,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc1,0,0.0905305,22999 -231415,Cc1ccccc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N,0,0.33540395,7716 -231435,COc1cccc(NC(=O)C(=O)NCCCN2CCCC2=O)c1,0,0.22898735,13814 -231450,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.37999043,6042 -231451,CN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1,0,0.22017409,14443 -231457,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NCc1ccco1,0,0.12509497,21322 -231463,COCCNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)s1,0,0.099884875,22629 -231480,O=C(CSc1ccc(F)cc1)Nc1nnc(-c2ccco2)o1,0,0.26426217,11441 -231491,COc1cc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc(OC)c1OC,0,0.49357986,3197 -231559,O=C(NCc1ccccc1Cl)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.29736406,9564 -231560,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.132169,20876 -231564,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3417505,7450 -231584,CCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O,0,0.14716002,19895 -231607,CC(C)Oc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1,0,0.19292417,16483 -231615,CCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.21735802,14644 -231616,COc1ccccc1N1CC(C(=O)Nc2nnc(SC)s2)CC1=O,0,0.22383536,14180 -231647,CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CC1,0,0.35605252,6882 -231653,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1cccc(F)c1,0,0.20784815,15387 -231669,Cc1csc(NC(=O)CSc2[nH]c(=O)ncc2C)n1,0,0.16149265,18847 -231694,COc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4OC)CC(=O)N3C2)cc1,0,0.5203691,2728 -231705,CC1(C)C[C@H](O)[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,0,0.30492342,9131 -231721,CCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.29579347,9635 -231727,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1F,0,0.110388555,22146 -231734,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccccc1,0,0.16650397,18486 -231744,Cc1ccccc1-c1nnn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)n1,0,0.10585627,22372 -231764,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(N)=O)CC2)C1=O,0,0.15555978,19263 -231780,COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.1323301,20861 -231792,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1cccs1,0,0.192767,16501 -231806,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2799625,10497 -231812,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)C2=O)cc1,0,0.22572947,14038 -231822,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.13481094,20677 -231825,CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.22858956,13845 -231826,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Br)cc1,0,0.12871617,21093 -231853,CN1CCC[C@H]1c1cccnc1,0,0.24328122,12792 -231884,Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.12383022,21387 -231893,COc1ccc(CNC(=O)COC(=O)C2CC2C)cc1OC,0,0.1745516,17863 -231895,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.27159882,10997 -231903,O=C(CCNC(=O)c1ccccc1Cl)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.120573305,21562 -231904,Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.107784115,22285 -231910,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc(Br)ccc1O,0,0.29557008,9645 -231911,Cc1c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12,0,0.24491048,12690 -231926,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(F)cc2)cc1,0,0.12173113,21505 -231932,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2914301,9849 -231940,COc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.10256179,22516 -231945,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])C(=O)C2C)cc1,0,0.09397034,22885 -231947,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.30526248,9111 -231968,CSc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1,0,0.11261382,22022 -231969,CCC(C)N(C(=O)CSc1nnc(C)n1C)C1CCS(=O)(=O)C1,0,0.12079421,21552 -231985,O=C(COc1ccccc1Cl)NCC(c1cccs1)N1CCOCC1,0,0.24725674,12527 -232013,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.12898059,21082 -232032,CCOc1ccc(CCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC,0,0.35931596,6775 -232036,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.3558085,6898 -232039,CC1CCCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1,0,0.07520061,23426 -232055,COc1ccccc1CCNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.115728304,21846 -232058,Cc1ccc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1,0,0.29485637,9677 -232062,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1OCC,0,0.16871645,18317 -232063,COc1cc(SC)ccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.43270117,4511 -232083,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1N1CCCC1,0,0.15707256,19162 -232088,Cc1ccc(C)c(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.26868615,11171 -232090,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1sccc1-c1ccccc1,0,0.45230994,4052 -232103,COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.1570785,19160 -232112,COCCN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11498272,21890 -232117,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc2c(s1)CCCCC2,0,0.27065253,11048 -232118,CCCCn1c(N)c(N(CC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.15176547,19556 -232120,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.14683656,19914 -232125,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1cccc(C(F)(F)F)c1,0,0.28930378,9977 -232172,COc1ccc(CC(=O)N(C)Cc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.13160433,20907 -232178,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)cc1,0,0.08873774,23047 -232187,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.12947983,21040 -232199,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.17686614,17684 -232206,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.43914294,4358 -232219,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc([N+](=O)[O-])s2)c(=O)[nH]c1=O,1,0.44310516,4262 -232226,Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1,0,0.37802145,6107 -232244,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.18212005,17283 -232247,CC(C)CN(C(=O)Cn1c(=O)cnc2ccccc21)C1CCS(=O)(=O)C1,0,0.08166032,23255 -232265,COc1ccccc1NC(=O)C(C)OC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.14223401,20195 -232277,Cc1ccc(-c2nc(SC(C)C(=O)N3CCCC3)n[nH]2)cc1,0,0.34168035,7452 -232284,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.10495163,22418 -232286,Cc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1C,0,0.15471803,19345 -232305,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2cccc(OC)c2)c1,0,0.37327734,6270 -232306,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccco2)c1,0,0.32758263,8040 -232312,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.31355605,8703 -232346,COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.29936296,9431 -232349,O=S(=O)(c1ccc2nnn(OCc3ccccc3)c2c1)N1CCOCC1,0,0.12774093,21164 -232360,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)N2CCc3ccccc32)c1,0,0.18539631,17044 -232389,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.121572405,21513 -232427,O=C(Cn1cnc2ccccc2c1=O)NC1CCS(=O)(=O)C1,0,0.15449636,19361 -232429,CCOc1ccc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OCC,0,0.15540327,19285 -232433,O=C(NNC(=O)c1cccc(-n2cccc2)c1)c1ccc(F)cc1,0,0.2997397,9409 -232435,O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1Cl,0,0.24153592,12914 -232460,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCS(=O)(=O)C1,0,0.07270023,23481 -232472,Cc1ccccc1-c1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1C,0,0.2358937,13335 -232481,CC1CC1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.18206362,17289 -232487,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N(CC)CC(=O)NCc3cccs3)ccc2C)cc1,0,0.23692384,13262 -232490,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C1CCS(=O)(=O)C1,0,0.07263979,23484 -232500,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.22367822,14188 -232501,CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.3172327,8510 -232506,CCOc1ccc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.28025407,10476 -232509,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC1C,0,0.13923854,20388 -232518,COc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.21125567,15085 -232519,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.27708128,10662 -232531,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC(C)O1,0,0.16736126,18422 -232555,CCOc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.27726874,10651 -232557,CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCS(=O)(=O)C1,0,0.10322658,22497 -232571,COc1cccc(CC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.16926433,18267 -232578,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn3ccccc3n2)cc1OCC,0,0.2253664,14062 -232584,CC(C)(C)c1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1317771,20898 -232585,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.30089796,9338 -232589,CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.13837399,20451 -232606,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.15368758,19422 -232608,Cc1cccnc1NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.13726117,20518 -232612,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2ccccc2n1,0,0.32558885,8138 -232616,N#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1,0,0.28115532,10427 -232621,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccc(Br)cc2Br)no1,0,0.11156247,22089 -232626,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.16572264,18555 -232640,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.16458501,18630 -232656,CCOc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.16586736,18537 -232665,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.24981165,12370 -232666,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC2CCCC2)cc1,0,0.15161122,19561 -232673,Cc1cccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.20905751,15283 -232687,COc1ccc2nc(SCC(=O)NC3(C#N)CCCCC3)[nH]c2c1,0,0.2287987,13831 -232691,O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.21074349,15136 -232698,O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.117751785,21710 -232708,CCc1ccc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.06945098,23539 -232709,O=C(CCC(=O)c1cccs1)Nc1ncccc1O,0,0.12832884,21116 -232724,CC(=O)c1sc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)nc1-c1ccccc1,0,0.5277723,2608 -232726,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,0,0.18718185,16910 -232727,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2O)cc1,1,0.6881262,822 -232736,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2ccccc2Cl)cc1,0,0.2798045,10507 -232751,Cc1cc(SCC(=O)N2CCCC2=O)nc2c(C)cccc12,0,0.2441178,12739 -232754,COc1cccc(CNC(=O)CSC(=S)N2CCCC2)c1,0,0.21872601,14556 -232758,Cc1cccnc1NC(=O)c1ccc2c(c1)OCCO2,0,0.32428816,8189 -232761,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCCC1,0,0.25268656,12181 -232779,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCCCC1,0,0.1248898,21330 -232780,COc1ccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.1986989,16073 -232787,CC(Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)NCC1CCCO1,0,0.128242,21123 -232807,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.16275382,18760 -232808,CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12761374,21170 -232821,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.1335101,20768 -232828,CC(Oc1ccc(F)cc1)C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.3817263,5979 -232833,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O,0,0.1488671,19774 -232842,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C,0,0.12293185,21441 -232845,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.17956953,17478 -232851,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.25220758,12223 -232853,CCCn1c(NC(=O)CSCC(=O)Nc2cc(C)on2)nc2ccccc21,0,0.19120315,16632 -232871,O=C(Nc1ccccc1N1CCOCC1)C1=COCCO1,0,0.33880305,7585 -232877,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1,0,0.3439235,7362 -232878,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.27854806,10570 -232879,CSc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.13618225,20589 -232880,COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1C,0,0.16810167,18358 -232882,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1,0,0.18060727,17404 -232886,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1,0,0.7042596,716 -232888,CC1CN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC(C)O1,0,0.23822425,13159 -232891,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.17954583,17479 -232899,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.24675733,12567 -232900,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.44535854,4201 -232909,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)C2CCS(=O)(=O)C2)C1=O,0,0.1184165,21672 -232933,Cc1cc(Br)ccc1SCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.10490428,22421 -232937,COc1ccc(CCN2CC(C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc1OC,0,0.18446429,17113 -232940,CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,0,0.23937678,13060 -232949,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.1645865,18628 -232963,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4Br)cc3c2C1,0,0.3756967,6186 -232974,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NCCO)CC1,0,0.12094949,21546 -232985,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.19229649,16546 -233009,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.119268626,21629 -233011,CN(C(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25593483,11979 -233019,CCn1c(COC(=O)CNC(=O)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.2882739,10030 -233022,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.24724822,12528 -233032,COc1ccc(OC)c(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c1,0,0.1509689,19607 -233055,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)NC1C,0,0.40555286,5220 -233061,Cc1ccc(N(CCC#N)C(=O)COC(=O)COc2c(C)cc(C)cc2C)cc1,0,0.13546176,20625 -233067,CCOc1ccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.25394544,12105 -233070,CCc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,0,0.6116531,1500 -233075,COc1ccc(/C=N/OCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.28417045,10267 -233082,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.099736355,22634 -233095,O=C(COC(=O)c1ccccn1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12693027,21209 -233106,O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.09366458,22898 -233111,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccccc1Cl,0,0.36374447,6611 -233114,Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCCC1,1,0.17558984,17770 -233123,CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O,0,0.18015324,17433 -233138,O=C(NCc1ccncc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.20330358,15726 -233140,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.16642523,18490 -233160,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCc2ccncc2)cc1,0,0.14217044,20200 -233168,CC(C)CN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27084312,11037 -233169,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1366228,20556 -233178,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2OC)cc1,0,0.32894728,7990 -233182,CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)NC)c1C,0,0.22985671,13751 -233237,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(-n2cccc2)c1,0,0.35368204,6979 -233254,CCOc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.12163487,21509 -233280,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1,0,0.1579807,19094 -233289,CC1CCc2sc(C(=O)NCc3ccccn3)cc2C1,0,0.14680012,19917 -233318,CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCOCC1,0,0.16480318,18617 -233334,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2C1=O,0,0.23015408,13729 -233337,Cn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)ccc1=O,0,0.26337373,11504 -233339,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.22491749,14092 -233352,CC1CN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC(C)O1,0,0.15513986,19308 -233359,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.13765715,20490 -233365,O=C(CCNC(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.11196472,22063 -233368,CCCCc1nnc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)s1,0,0.31754333,8499 -233387,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.43518105,4448 -233395,Cc1cc(C(=O)NNC(=O)CCCOc2ccccc2)c(C)o1,0,0.24719769,12535 -233396,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.33977288,7541 -233425,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCC(C(F)(F)F)C3)cc2)cc1,0,0.24698645,12550 -233431,COc1ccccc1C(=O)NCCC(=O)N1CCCCCCC1,0,0.124240674,21361 -233442,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccco1,0,0.098305285,22698 -233471,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.16363692,18696 -233475,O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.5002172,3079 -233479,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.37330586,6268 -233494,CC1CC(C)CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1,0,0.09801778,22714 -233499,COc1cccc(COC(=O)CCNC(=O)c2ccc(Br)cc2)c1OC,0,0.19578058,16280 -233509,COc1cccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.23836935,13144 -233529,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1OCCOc1ccccc1,0,0.28121468,10424 -233546,CCOc1ncccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.3631256,6633 -233575,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cccc(Br)c1,0,0.2625127,11556 -233591,CCOC(=O)c1c(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C,0,0.13526589,20639 -233594,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.17762685,17617 -233600,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-],0,0.18201804,17295 -233606,CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C1CCS(=O)(=O)C1,0,0.09816473,22707 -233635,CCCCCN(C(=O)CCC(=O)OCc1cccc(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1794555,17488 -233639,Cc1ccccc1OCCC(=O)OCC(=O)Nc1c(F)cccc1F,0,0.08699749,23111 -233641,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.31635156,8562 -233642,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.080948755,23285 -233647,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1,0,0.20490341,15612 -233654,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08109819,23278 -233670,Cc1c(C(=O)OCC(=O)N2CCC(C)CC2)oc2ccccc12,0,0.16427276,18661 -233684,Cc1ccc(SCC(=O)OC(C)C(=O)NC2(C#N)CCCCC2)cc1,0,0.17076877,18160 -233696,CC(C)CN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17489628,17826 -233702,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)NC1CC1,0,0.15553433,19267 -233705,Cc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.073275775,23469 -233713,CCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(Cl)c1OC,0,0.35888457,6789 -233721,CCc1noc(C)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.33731318,7637 -233748,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)[nH]c1=O,0,0.15386315,19403 -233752,Cc1ccc(N=C2SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl,0,0.20048302,15927 -233761,Cc1ccnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1,0,0.26394522,11464 -233781,CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.40858078,5128 -233788,CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.14706773,19901 -233843,COc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.39750618,5479 -233844,Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,1,0.22341877,14201 -233856,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.117152914,21744 -233861,Cc1cc(C)c(-c2csc(NC(=O)C3=COCCO3)n2)cc1C,0,0.5926516,1685 -233863,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.10019769,22615 -233868,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=COCCO1,0,0.2267139,13963 -233897,Cc1cc(C)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(C)c1,0,0.2079277,15376 -233905,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.113557294,21962 -233930,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)c2)cc1,0,0.2161337,14741 -233957,Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.25028792,12328 -233962,COc1ccc2c(C(=O)c3ccc(Cl)cc3)n(CCCC(N)=O)[n+]([O-])c2c1,0,0.27633888,10706 -233987,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.23120485,13657 -234004,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.5421373,2370 -234006,Cc1c(NC(=O)C(C)OC(=O)COc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.23306786,13530 -234011,Cc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.34164122,7456 -234014,Cc1c(Cl)cccc1NC(=O)C1=COCCO1,0,0.39699766,5493 -234048,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)cc1,0,0.17980625,17457 -234061,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c(=O)[nH]c1=O,0,0.13650286,20567 -234076,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(C(F)(F)F)cc1,0,0.19923799,16037 -234077,COc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1Br,0,0.17921335,17502 -234078,O=C(COc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14926648,19746 -234098,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)C3CCCCC3C2=O)c1,0,0.10606013,22364 -234104,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccccc2Cl)cc1OCC,0,0.48151708,3433 -234107,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccc(Cl)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.15078072,19620 -234108,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ncc(Cl)cc1Cl,0,0.27912715,10540 -234123,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)N(C)C)c1C,0,0.28367242,10291 -234126,CCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1,0,0.087069474,23106 -234137,COCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21113457,15096 -234168,CC(OC(=O)c1ccccc1NCCO)C(=O)NC1CCCCC1C,0,0.09342534,22903 -234215,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.072972804,23477 -234224,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C,0,0.35756105,6835 -234237,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.16025119,18932 -234241,CN(Cc1ccccc1F)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.18876807,16791 -234251,CC(C)(C)c1ccc(OCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.18580563,17007 -234253,Cc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.31830102,8462 -234279,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccc(Br)cc1)CS2,0,0.07735089,23385 -234283,O=C(NNC(=O)c1cccs1)c1ccc(Cl)nc1,0,0.35578224,6901 -234296,CCOc1ccccc1OCCC(=O)NNC(=O)Cn1nc(C)cc1C,0,0.19546603,16303 -234297,CSc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.24192505,12884 -234298,O=C(NCC(=O)N1CCCCCCC1)c1ccc(Br)o1,0,0.11343327,21968 -234299,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.2493288,12406 -234314,Cc1ccc(S(=O)(=O)CCC(=O)Nc2sccc2C#N)cc1,0,0.47352025,3570 -234319,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.23616363,13311 -234323,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.19388324,16409 -234324,COc1ccccc1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.15407707,19392 -234346,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.20279962,15764 -234363,CC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2128285,14973 -234364,CCN(C(=O)C(C)OC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.1456662,19994 -234366,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.14156803,20244 -234369,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.11633152,21805 -234379,CCc1cc2c(=O)n(CCCOC)c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nc2s1,0,0.3204604,8346 -234382,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(C)o1,0,0.34224576,7424 -234396,Cc1noc(C)c1CSCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.13931502,20382 -234401,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.18425368,17132 -234433,Cc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1,0,0.15100817,19603 -234456,CC(NC(=O)c1ccco1)c1ccc(-n2ccnc2)cc1,0,0.22124512,14362 -234460,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.17333263,17951 -234464,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1,0,0.41218793,5046 -234479,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.09904023,22664 -234486,COc1ccccc1CNC(=O)COC(=O)c1ccccn1,0,0.11653833,21782 -234503,CCN(CC(=O)NCc1cccs1)C(=O)CCC(=O)c1ccc(F)cc1,0,0.11318901,21988 -234510,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1cccc(C)c1,0,0.092714526,22923 -234511,Cc1ccc(SCC(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.12536776,21306 -234516,CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)ccc1OCC(=O)N1CCCCC1,0,0.1242036,21365 -234548,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.043341763,23809 -234557,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCCC2)c1,0,0.11615017,21821 -234569,Cc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.23239484,13582 -234578,O=C(NCc1cccnc1)c1ccc(Br)o1,0,0.15249223,19511 -234615,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccncc2)cc1,0,0.16042653,18923 -234627,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.19731489,16169 -234638,C=CCn1c(C)cc(-c2csc(NC(=O)C3=COCCO3)n2)c1C,0,0.520112,2731 -234642,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.15974128,18978 -234677,CC1CCCC(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1C,0,0.17452532,17866 -234683,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1,0,0.1472172,19890 -234693,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=COCCO1,0,0.11515752,21879 -234703,Cc1[nH]c2ccc(C(=O)OCC(=O)NC3(C#N)CCCCC3)cc2c1C,0,0.27288866,10913 -234709,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.1356337,20617 -234718,CCOc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1OCC,0,0.35150737,7078 -234723,CCCn1c(N)c(N(CCOC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.31623462,8569 -234759,CCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.39934134,5412 -234768,CCc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.08170068,23253 -234769,Cc1ccc2c(CC(=O)NCC(=O)Nc3c(C)cccc3C)coc2c1,0,0.32593504,8121 -234784,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.21934888,14505 -234785,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1,0,0.27572185,10738 -234790,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(OC(F)F)cc1OC(F)F,0,0.15838659,19064 -234796,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2C)c(=O)[nH]c1=O,0,0.061646216,23667 -234799,Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)nc1,0,0.2931664,9775 -234800,CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC(C)(C)N1,0,0.3924119,5648 -234806,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC(C)c1ccccc1,0,0.21069294,15141 -234809,COc1ccc(N2CCN(C(=O)COC(=O)Cc3ccc(F)cc3)CC2)cc1,0,0.17357007,17932 -234832,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.37043843,6386 -234845,COc1ccccc1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24887224,12428 -234847,Cc1ccccc1COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.20156834,15842 -234869,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C1=O)CS2,0,0.2687554,11167 -234874,Cc1cnc(C(=O)OCC(=O)NC(=O)c2ccccc2)cn1,0,0.13664608,20554 -234893,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F,0,0.318857,8438 -234896,Cc1ccc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1,0,0.24122131,12931 -234911,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.07643636,23402 -234918,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCC1,0,0.10973781,22182 -234919,CCOc1ncccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.1137839,21953 -234929,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(=O)[nH]c1=O,0,0.33723146,7643 -234939,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1,0,0.1718476,18082 -234940,O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.14328852,20112 -234944,CCCCN(C(=O)c1oc2ccc(OCC)cc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14919122,19750 -234951,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccc(Cl)c(Cl)c1,0,0.2208526,14387 -234957,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06455625,23626 -234958,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.09400799,22884 -234960,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.21004567,15208 -234962,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(S(N)(=O)=O)ccc3OC)c2)cc1,0,0.30779356,8989 -234974,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.1667212,18471 -234981,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,1,0.05791545,23712 -234997,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.3601799,6736 -235011,O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cccc(Br)c1,0,0.21461688,14844 -235012,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1cccs1,0,0.20653184,15478 -235014,CC(C)CN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.105061956,22412 -235018,Cc1cc(C)c(OCC(=O)OCC(=O)NCCC2=CCCCC2)c(C)c1,0,0.09734049,22741 -235020,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.09984953,22631 -235031,CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.09926393,22655 -235032,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.33690137,7661 -235043,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.37268618,6291 -235052,CNC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.22702819,13946 -235070,COCCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C,0,0.17960067,17474 -235073,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1ccccc1,0,0.20011882,15967 -235075,CC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccccc2C)CC1,0,0.08126915,23269 -235083,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CCCC1,0,0.11837161,21678 -235093,O=C(COC(=O)CNC(=O)c1ccccc1F)NCCNC(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.09842865,22697 -235095,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.20387617,15681 -235097,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1,0,0.15974922,18976 -235121,O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(c2ccccc2O)CC1,0,0.38599667,5845 -235122,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.2646857,11404 -235134,Cc1ccc(C(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCCCC1,0,0.13763915,20492 -235136,O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCCCCC1,1,0.16632253,18501 -235145,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(C)o1,0,0.42379186,4729 -235146,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.41911808,4865 -235156,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCOc2ccc(Cl)cc2C)cc1,0,0.2359497,13327 -235171,O=C(CCCOC(=O)c1ccc(O)cc1O)c1ccc(F)cc1,0,0.27035853,11064 -235181,N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1,0,0.12685257,21212 -235185,CCCCN(C(=O)C1CCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07548473,23419 -235221,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1,0,0.26824638,11202 -235239,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)c1,0,0.09921889,22656 -235240,CC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)CC1,0,0.4734763,3571 -235242,Cc1ccc(C(=O)N=c2sccn2C)cc1S(=O)(=O)N1CCOCC1,0,0.20196414,15827 -235255,CCCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23835997,13145 -235280,Nc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2)cc1[N+](=O)[O-],0,0.31738165,8505 -235285,COc1cc(SC)ccc1C(=O)OCC(=O)N1CCN(C(C)=O)CC1,0,0.10588667,22370 -235287,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2=COCCO2)c(C)c1,0,0.14321345,20119 -235288,COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1,0,0.15792702,19098 -235294,COC(=O)C1(Cc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.2584667,11818 -235305,COc1ccc(Br)c(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.2863221,10145 -235311,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)C1=O,0,0.1442871,20064 -235328,COCCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19314659,16464 -235349,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.2646336,11409 -235352,Cc1ccc(SCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.26256365,11552 -235354,COc1ccc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OC,0,0.2620933,11584 -235364,CCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(CC)no1,0,0.24474785,12699 -235368,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)CCCCCBr)CC1,0,0.12560317,21291 -235371,CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1,0,0.15699148,19168 -235376,Cc1csc(NC(=O)CSCc2c(C)noc2C)n1,0,0.13529971,20635 -235386,COc1cc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc(OC)c1OC,0,0.29624596,9612 -235394,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.29939124,9429 -235432,Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1,0,0.29899946,9454 -235440,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1,0,0.21636206,14714 -235441,Cc1cc(Br)ccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.084889226,23170 -235461,O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(F)cc1,0,0.13115862,20931 -235464,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCOCC1,0,0.18206765,17287 -235482,CC1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.10596536,22367 -235557,Nn1c(SCC(=O)NCCN2C(=O)CSC2=O)nnc1-c1ccc(OC(F)F)cc1,0,0.086080536,23141 -235569,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O,0,0.07460225,23436 -235574,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C,0,0.23485418,13409 -235580,CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14021312,20326 -235616,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.3950935,5549 -235621,COc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1OC,0,0.3547621,6943 -235631,Cc1ccccc1C(=O)NNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.10184875,22542 -235639,CC(OC(=O)CCc1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.21613698,14740 -235641,O=C(OCCCOC(=O)c1ccc(Br)o1)c1ccc(Br)o1,0,0.15669304,19184 -235648,Cc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23353066,13495 -235649,CSc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.0876727,23089 -235674,COc1cccc(CNC(=O)COc2cccc(-n3cnnn3)c2)c1,0,0.21185777,15036 -235683,CCCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10111694,22578 -235695,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c2)cc1,0,0.30891478,8936 -235710,COc1cccc(NC(=O)CN(C)C(=O)CSc2ncnc3sc(C)c(C)c23)c1,0,0.28917482,9982 -235718,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.15335433,19453 -235719,Cc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1O,0,0.23183587,13618 -235732,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1,0,0.1339288,20734 -235739,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCS(=O)(=O)C1,0,0.07260782,23486 -235752,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.28967625,9954 -235757,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)NC1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.06874933,23554 -235758,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1,0,0.08282885,23226 -235766,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.165079,18598 -235787,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCC1,0,0.14216949,20201 -235798,CC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cn1,0,0.15410118,19391 -235811,Cc1cccnc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.17154898,18100 -235814,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)c(=O)[nH]c1=O,0,0.10565582,22385 -235833,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3cccc(C)c3)c2)CC1,0,0.1804916,17414 -235838,COc1ccccc1-n1nnnc1SC(C)C(=O)NC1CCCC1,0,0.19333638,16450 -235878,COc1ccccc1-n1nnnc1SCC(=O)NCC1CCCO1,0,0.13027544,20991 -235902,COc1ccc(OC)c(-c2csc(NC(=O)CSCc3c(C)noc3C)n2)c1,0,0.23736322,13218 -235908,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c(C)c1,0,0.13906568,20409 -235910,N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)o2)CCCCC1,0,0.14274986,20161 -235911,O=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13729416,20517 -235917,O=C1CCCN1c1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1,0,0.24571328,12637 -235918,NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.19695193,16196 -235922,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)c3ccc(F)cc3)cc2c1O,0,0.6010557,1608 -235927,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.15584393,19240 -235928,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11847661,21670 -235944,Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccccc1O,0,0.43297705,4505 -235955,CCCCn1c(N)c(N(CC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.3455912,7295 -235976,Cc1ccc(OCCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.16671017,18472 -235985,COc1ccc(C(CNC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)N2CCOCC2)cc1,0,0.15554288,19266 -235988,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.48210728,3420 -235996,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(F)cc1,0,0.1282355,21125 -236013,CCc1ccc(C(=O)C(C)OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.27372518,10857 -236036,CCOc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1,0,0.16100067,18877 -236038,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.34642917,7262 -236039,COc1ccc(CC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.15077148,19621 -236045,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.16512732,18592 -236062,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(Cl)cc1,0,0.43257773,4516 -236077,COc1ccccc1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1,0,0.118586056,21664 -236083,CC(OC(=O)c1ccc2ncsc2c1)C(=O)NC1CCCCC1C,0,0.07544348,23420 -236086,CCC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.079328544,23324 -236096,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCC2CCCCC2)c1,0,0.13347141,20772 -236108,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1,0,0.18704624,16922 -236114,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1507468,19623 -236125,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c2)cc1,0,0.3494465,7138 -236130,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.3047384,9140 -236131,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.18761879,16873 -236145,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.25833696,11826 -236146,COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.13400495,20732 -236157,O=C(NCCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23778954,13185 -236161,CCOC(=O)C1=C(COC(=O)CCOc2cccc(C)c2)NC(=O)NC1C,0,0.2123649,15000 -236164,CCOC(=O)C1=C(COC(=O)C(CC)Oc2ccccc2)NC(=O)NC1C,0,0.15925992,19004 -236179,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC1CCCCC1=O,0,0.11484158,21897 -236180,Cc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.29446468,9700 -236181,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.46294224,3804 -236195,Cc1ccc(C)c(SCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.19951397,16015 -236205,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(C(F)(F)F)cc1,0,0.22037342,14423 -236215,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)N(C)Cc1ccccc1,0,0.19483131,16340 -236218,COc1cc(S(=O)(=O)Nc2c(C)nn(C)c2C)ccc1NC(C)=O,0,0.22936103,13780 -236233,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.11550414,21863 -236255,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)C1=O,0,0.13670585,20552 -236264,Cc1cc(-c2csc(NC(=O)C3=COCCO3)n2)c(C)n1C,0,0.48559237,3353 -236266,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.337694,7622 -236269,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)ccc1F,0,0.2537698,12109 -236300,CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12061025,21560 -236310,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N=c2sccn2Cc2ccccc2Cl)cc1,0,0.21964353,14483 -236312,O=C(Nc1ncccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.25903907,11775 -236314,Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)s1,0,0.15765977,19119 -236320,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.21426606,14879 -236329,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccco1,0,0.101058014,22583 -236331,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.22645135,13983 -236332,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1,1,0.15948199,18990 -236339,CC(NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1,0,0.13213125,20878 -236343,Cc1noc(C)c1COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.37027678,6388 -236347,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.22429946,14136 -236357,CCCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.18128552,17361 -236362,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCCCCC1,0,0.31451312,8648 -236365,CCN(C(=O)C1=COCCO1)c1nc2c(C)cccc2s1,0,0.42320257,4751 -236386,Cc1cccnc1NC(=O)CSc1ncnc2sc(C)c(C)c12,0,0.2879629,10043 -236414,CCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)C1CCS(=O)(=O)C1,0,0.12206617,21487 -236439,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.21314023,14954 -236448,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.5790266,1839 -236450,Cc1sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1-c1ccc(F)cc1,0,0.2086978,15313 -236483,COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.16110542,18867 -236485,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(F)cc2)C1=O,0,0.15367517,19426 -236491,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.48178023,3429 -236502,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1,0,0.17209975,18059 -236508,CCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1,0,0.29476488,9681 -236509,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.22139287,14353 -236514,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.13858277,20438 -236520,CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1622316,18795 -236536,COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1OCC(C)C,0,0.12967427,21027 -236545,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1,0,0.1685317,18326 -236569,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)C2=O)cc1,0,0.18110129,17369 -236593,Cc1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc1,0,0.338902,7579 -236606,CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.19238904,16537 -236612,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07088589,23518 -236624,COc1ccc(/C=C/C(=O)OC(C)C(=O)c2ccccc2)cc1OC,0,0.50838053,2933 -236630,COc1ccc(CNC(=O)COC(=O)CCn2c(C)csc2=O)cc1OC,0,0.1900548,16707 -236638,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O,0,0.20797083,15368 -236639,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccnc3)c2)cc1F,1,0.28434148,10259 -236656,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.080404945,23295 -236673,CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1,0,0.19774617,16133 -236695,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.17190583,18073 -236704,CN(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.05808887,23710 -236713,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.18117133,17366 -236714,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(OCC(=O)N(C)C)cc1,0,0.18193519,17298 -236728,O=C(CNC(=O)c1ccc(Br)o1)NCC(=O)OCc1ccccc1,0,0.09694848,22760 -236746,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ncccn1,0,0.14200275,20217 -236754,Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCCC1,0,0.07212883,23495 -236760,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.18059377,17406 -236763,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCOCC1)C(=O)C(C(C)C)O2,0,0.098220974,22703 -236768,O=C(OC(C(=O)NC1CCCCC1)c1ccc(C(F)(F)F)cc1)c1ccco1,0,0.094501674,22863 -236789,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.1511091,19598 -236791,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.1693541,18258 -236805,Cc1cc(C)n(CC(=O)NC2CCCCC2C)c(=O)c1C#N,0,0.18892646,16779 -236809,COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1OC,0,0.33655614,7672 -236823,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.31657916,8548 -236845,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1Cl,0,0.17479077,17837 -236893,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0,0.27980107,10508 -236904,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.34040037,7513 -236906,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,0,0.19755572,16152 -236919,CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12,0,0.25143647,12265 -236954,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F,0,0.051151242,23764 -236972,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1Cl,0,0.49179423,3229 -236982,Cc1cnc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cn1,0,0.15155509,19566 -236983,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.11803668,21695 -236984,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)c1,0,0.38711277,5806 -237026,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1,0,0.16188593,18822 -237028,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.14241081,20186 -237033,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1C,0,0.11887963,21651 -237065,O=C(CCNC(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.12857191,21098 -237069,Cc1cccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)c1C,0,0.11672957,21767 -237071,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.29741725,9558 -237077,Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC2(C#N)CCCCC2)n(C)c1=O,0,0.18366282,17178 -237130,CC1CN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC(C)O1,0,0.1202914,21580 -237146,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.21379557,14910 -237147,O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.20294291,15756 -237186,COc1ccccc1C(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1)N1CCCC1,0,0.35845014,6804 -237193,CCCCn1c(N)c(N(CC(C)C)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.11013439,22159 -237209,Nc1c(N(Cc2ccccc2)C(=O)COc2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.25074396,12298 -237240,Cc1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.13391167,20736 -237246,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1,0,0.17291735,17987 -237255,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.17358829,17930 -237272,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1,0,0.089034535,23035 -237273,CCc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1,0,0.12910149,21072 -237288,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.11389568,21942 -237301,Cc1cc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)nc2ccccc12,0,0.2328314,13553 -237306,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC(C(F)(F)F)C1,0,0.17368425,17920 -237329,CCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.07228977,23494 -237337,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3F)c2)cc1,0,0.13217613,20875 -237341,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccnc1,0,0.082577325,23232 -237342,COCCN(C(=O)COC(=O)Cc1cccc(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11320023,21985 -237347,CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCOCC1,0,0.12677816,21217 -237353,Cn1nc(C(=O)NNC(=O)CCc2ccccc2Cl)c2ccccc2c1=O,0,0.26540777,11363 -237359,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.17996202,17446 -237373,CC(NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1,0,0.20142154,15851 -237378,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)o1,0,0.29632223,9607 -237379,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1OC,0,0.22876523,13833 -237383,COc1ccccc1C(=O)COC(=O)CSCC(=O)Nc1cc(C)on1,0,0.08497993,23165 -237385,CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.10958691,22186 -237390,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccccc3C(C)CC)C2)c(=O)[nH]c1=O,0,0.11384617,21947 -237397,Cc1cccnc1NC(=O)CNC(=O)COc1ccccc1,0,0.1010866,22580 -237398,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1,0,0.257834,11843 -237404,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2551419,12038 -237410,CCOc1ccccc1N1CC(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O,0,0.25512955,12040 -237411,C=CCNc1nc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cs1,0,0.2074949,15417 -237419,Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,1,0.21916401,14522 -237420,COc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1,0,0.19771665,16139 -237430,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1F,0,0.20324567,15735 -237437,CCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1OCC,0,0.44503024,4206 -237465,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.14685716,19913 -237498,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccccc2F)NC(=O)NC1C,0,0.11269648,22016 -237504,CCCCN(C(=O)c1ccc(C)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08470562,23173 -237509,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)nc1,0,0.30594975,9076 -237528,CCc1ccc(C(=O)NNC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.118713856,21656 -237529,CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCNC(C)=O)cc1,0,0.08533987,23161 -237545,CNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.108758755,22241 -237563,CN(C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1,0,0.08608059,23140 -237565,COc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.554593,2186 -237577,CC1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)C1,0,0.116984844,21755 -237579,COc1cc(NC(=O)CN2C(=O)C(C)N(c3ccc(C)cc3)C2=O)cc(OC)c1,0,0.11561015,21855 -237581,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.068228416,23566 -237657,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.17474414,17844 -237664,Cc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(O)c1,0,0.29189137,9832 -237673,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Br)cc1,0,0.23949447,13054 -237678,CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.16748425,18410 -237696,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O,0,0.14290445,20154 -237742,CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1,0,0.11331685,21978 -237762,CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.19366017,16428 -237773,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccccc1Cl,0,0.22943906,13775 -237777,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1,0,0.13906376,20410 -237782,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(C)o1,0,0.2777276,10625 -237786,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1,0,0.15391238,19400 -237789,O=C(COC(=O)Cc1ccccc1)NC(=O)NC1CCCCC1,0,0.14132494,20260 -237797,CC1CCCCC12NC(=O)N(CC(=O)c1ccc3c(c1)OCO3)C2=O,0,0.12966269,21029 -237799,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.15334609,19455 -237822,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1OC(=O)c2ccccc21,0,0.27942654,10523 -237824,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CC1OC(=O)c2ccccc21,0,0.29747492,9554 -237827,CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1,0,0.21743068,14640 -237831,COCCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13083428,20959 -237832,COc1ccc(Cl)cc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.37568542,6189 -237864,N#CC1(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)CCCCC1,0,0.20366608,15697 -237912,Cc1ccnc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.2075663,15411 -237913,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.26353648,11489 -237926,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1,0,0.23303428,13535 -237929,CCn1c(SC(C)C(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O,0,0.20021534,15957 -237933,Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.1338886,20738 -237958,CCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc3c(c2c1=O)CCC3,0,0.19669186,16215 -237961,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2)c1,0,0.29050523,9906 -237972,CSc1ccc(Cl)c(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.27663088,10692 -237977,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1,0,0.17653754,17711 -237995,O=C(COC(=O)C1CCC1)NCc1ccccc1,0,0.1750587,17809 -238003,CN(CC(=O)NNC(=O)Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,0,0.29375464,9741 -238012,CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1OCC,0,0.2258237,14031 -238017,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.19356169,16435 -238020,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCCC1,0,0.17567876,17765 -238021,COc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.36482006,6573 -238023,Cc1sc(NC(=O)C2=COCCO2)nc1-c1ccc(Br)cc1,0,0.583857,1787 -238031,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.2987069,9479 -238045,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cc(C)ccc2Cl)c(=O)[nH]c1=O,0,0.09006908,23011 -238072,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccccc1,0,0.17981502,17456 -238092,COc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.15695484,19170 -238097,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCOCC1,0,0.11823755,21686 -238113,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.21352579,14926 -238131,CC1O[C@@H](O[C@H](C)CC/C=C/C(=O)O)C(O)C[C@H]1O,0,0.28772467,10059 -238155,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0,0.11925906,21630 -238162,COCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1,0,0.14869326,19789 -238176,CC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.5043467,3012 -238210,Cc1cc(Cn2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)on1,0,0.21371065,14917 -238211,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.18505095,17069 -238213,O=C(Nc1ccccn1)c1ccc(C(=O)c2ccccc2)cc1,0,0.45067063,4084 -238215,Cc1cccnc1NC(=O)c1ccc2c(c1)OCO2,0,0.2779735,10610 -238216,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13317074,20793 -238222,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O,0,0.10123884,22571 -238233,Cc1ccc(CN2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1,0,0.2243416,14131 -238236,Cc1cccc(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1C,0,0.19253546,16522 -238239,COCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.079810336,23312 -238253,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccccc1,0,0.14637007,19945 -238257,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.20354088,15707 -238260,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1OCC,0,0.2333545,13509 -238264,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1C,0,0.4440411,4242 -238270,COc1ccccc1C(=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16900605,18293 -238276,COc1ccccc1C(=O)NCCC(=O)NC1CCCCC1C,0,0.12551528,21296 -238282,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.13927643,20385 -238290,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccc(C)cc1,0,0.30301398,9230 -238292,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1,0,0.15002222,19684 -238310,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccc([N+](=O)[O-])cc3C1=O)CC2,0,0.23690313,13263 -238314,Cc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc(C)c1O,0,0.2883393,10026 -238334,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1oc2c(Cl)cccc2c1C,0,0.48736024,3312 -238341,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.34691435,7232 -238351,CCCCN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.05544932,23732 -238354,CC1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCCCC2)C1=O,0,0.14239629,20189 -238355,CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1,0,0.113827355,21948 -238372,N#CC1(NC(=O)CSc2ccccn2)CCCCC1,0,0.2469234,12554 -238373,Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.11500737,21888 -238374,CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)cc1,0,0.44907376,4121 -238379,O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.34920242,7149 -238381,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.38776913,5777 -238384,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCCC1,0,0.1145341,21914 -238387,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.17263019,18011 -238396,COc1ccccc1C(=O)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-],0,0.3060532,9071 -238420,Cc1cc2occ(CC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2cc1C,0,0.39518458,5544 -238441,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.1719844,18069 -238456,O=C(NCc1ccccc1)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1,0,0.26687413,11274 -238467,COc1ccc2oc(C(=O)OCC(=O)N3CCN(C(C)=O)CC3)c(C)c2c1,0,0.16664892,18473 -238468,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(F)cc3)oc(C)c12,0,0.27349633,10869 -238469,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cc(F)ccc1F,0,0.18587121,17002 -238477,COc1ccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2C)cc1,0,0.26669443,11281 -238479,CC(C)Cc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.22739932,13922 -238486,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1csc2c1CCCC2,0,0.2889577,9994 -238490,CCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.13039134,20982 -238493,O=C1CC(C(=O)N2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1,0,0.22428694,14138 -238502,Cc1cccc(C(=O)NCC(=O)NCCCSc2ccccc2)c1,0,0.14120926,20271 -238508,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.15087159,19616 -238517,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)nc1,0,0.19585544,16274 -238522,CC(=O)c1sc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)nc1-c1ccccc1,0,0.3276789,8033 -238529,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCC(C)C3)CC2)cc1C,0,0.073505975,23463 -238549,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4cccc(F)c4)cc3c2C1,0,0.37217814,6307 -238552,CCC(C)N(C(=O)COc1ccccc1C#N)C1CCS(=O)(=O)C1,0,0.15307283,19474 -238559,CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc2c(C)cccc2s1,0,0.14272243,20162 -238561,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccncc3)n2CCC)c(=O)[nH]c1=O,0,0.12915719,21067 -238565,O=C(Nc1cc(F)ccc1F)c1cccc(-n2cnnn2)c1,0,0.2724007,10945 -238567,CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.3197711,8386 -238570,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1N1CCCC1,0,0.09232854,22933 -238579,O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.6156987,1455 -238586,CCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.086218365,23137 -238601,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2CCCC2)c(=O)[nH]c1=O,0,0.09596245,22801 -238616,O=C(Cc1c(F)cccc1Cl)NCC(=O)OCc1ccccc1,0,0.15066797,19631 -238622,Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.6501429,1123 -238633,CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.31541118,8600 -238654,COc1ccccc1C(=O)NC(=O)COC(=O)c1cnc(C)cn1,0,0.18760562,16875 -238658,N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCCC1,0,0.2735023,10867 -238665,COCCN(C(=O)COC(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.103471145,22486 -238675,COc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1OCC(C)C,0,0.10409269,22461 -238678,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1,0,0.16379347,18685 -238682,Cc1ccc(N2CC(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1,0,0.2291106,13806 -238696,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.15542199,19282 -238701,Cc1cc(C)c(OCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1,0,0.097567596,22733 -238728,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3-c3ccccc3)C2)cc1,0,0.30154967,9306 -238734,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CCOc1ccccc1,0,0.16568838,18559 -238743,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccc2c(c1)CCC2,0,0.27690202,10675 -238745,Cc1cccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)c1,0,0.1778546,17589 -238772,COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)NCC2,0,0.6723815,941 -238776,CCOc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1,0,0.31970018,8394 -238777,O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18452089,17107 -238783,CCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(C(=O)OC)ccc2c1=O,0,0.09436979,22871 -238790,CCCCn1c(N)c(N(CC)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.18194492,17297 -238794,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.22555198,14045 -238795,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.29125828,9855 -238810,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CCS(=O)(=O)C1,0,0.10195256,22538 -238832,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C(=O)C2C)cc1,0,0.13031486,20988 -238840,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC,0,0.16870986,18319 -238844,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)c1,0,0.18334492,17202 -238886,CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21051909,15160 -238896,COc1cccc(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.23081619,13684 -238900,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.30614546,9066 -238901,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3nc(CC)c(CC)nc3c2)cc1OCC,0,0.49586058,3156 -238916,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2N2CCCC2)no1,0,0.14769052,19865 -238930,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(Br)cc1,0,0.19246057,16530 -238932,COCCN(C(=O)COC(=O)C(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1164042,21799 -238937,O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18501137,17076 -238946,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCC1,0,0.07889284,23338 -238948,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.16440575,18653 -238951,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1cc(C)cc(C)c1,0,0.33103466,7906 -238957,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.11087543,22113 -238959,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.35334405,6995 -238963,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.13972393,20352 -238976,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccccc1Cl,0,0.18143502,17347 -238980,Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)s1,0,0.23471393,13424 -238987,CCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16292644,18745 -238993,CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O,0,0.32462862,8175 -239012,CC(=O)c1ccc(-c2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.2633747,11503 -239027,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCOc2ccc(C)cc2)c1C,0,0.23196,13608 -239033,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccccc3Cl)oc(C)c12,0,0.43711302,4415 -239055,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1,0,0.09677419,22770 -239063,C=CCNc1nc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cs1,0,0.19768701,16142 -239066,CCCCc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.11608476,21828 -239069,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1cc(C)ccc1C,0,0.27881134,10556 -239086,C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C,0,0.65860164,1048 -239093,O=C(Nc1nc(-c2cc(F)ccc2F)cs1)C1=COCCO1,0,0.36752376,6481 -239096,O=C(Nc1ccccc1OC(F)F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.38196284,5969 -239140,CCc1cc(C(=O)Nc2ccc(OC)nc2)sc1C,0,0.4233548,4744 -239155,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3OC)N3CCCC3)c2)cc1,0,0.25951764,11751 -239193,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.24017787,13006 -239204,CCn1nc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.20900652,15286 -239207,Cc1ccc(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.09994323,22626 -239210,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(F)cc1,0,0.2603639,11690 -239216,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.10847313,22251 -239228,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCOc1ccccc1,0,0.21992965,14463 -239247,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)N2CCOCC2)cc1,0,0.31525695,8609 -239280,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccccc2Cl)c1,0,0.2947545,9683 -239300,COc1ccccc1C(=O)NCCC(=O)N(C)Cc1cccs1,0,0.107955776,22274 -239308,Cc1ccc(C(=O)NCC(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1,0,0.19597341,16266 -239318,CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.17547908,17781 -239320,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCCCn1ccnc1,0,0.17221247,18051 -239321,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC1CCCCC1,0,0.123104684,21428 -239341,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)N(C)c2ccccc2)no1,0,0.10669987,22339 -239342,Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.37352088,6255 -239351,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.3663335,6533 -239400,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1,0,0.14442036,20055 -239406,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1431336,20127 -239415,Cc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)o1,0,0.6145249,1464 -239419,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)CC2)cc1C,0,0.078587495,23351 -239430,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cc1,0,0.13824429,20458 -239436,CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.08572378,23152 -239439,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC(C(F)(F)F)C3)CC2)cc1C,0,0.16048433,18919 -239440,N#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1,0,0.102826215,22506 -239449,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1,0,0.33338016,7805 -239459,O=C(CSc1ccc(Br)cc1)NCC(c1cccs1)N1CCOCC1,0,0.17753237,17627 -239461,O=C(NCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.2357409,13345 -239478,Cc1c(NC(=O)CSc2nncn2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.13355263,20764 -239482,CC1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1,0,0.12068878,21555 -239483,CCCNC(=O)c1ccccc1NC(=O)COc1cccc2c1OC(C)(C)C2,0,0.19771963,16138 -239493,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1,0,0.17135176,18120 -239498,COCCN(C(=O)COC(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09071361,22991 -239513,Cc1ccc(-c2nnc(SC(C)C(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1,0,0.39470735,5564 -239519,Cc1ccc(NC(=O)COC(=O)CCn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1,0,0.1314862,20916 -239528,Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.077561125,23379 -239533,CCCCC1CCC(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.16366968,18693 -239545,CCCN(C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19837469,16096 -239546,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1,0,0.19639409,16238 -239604,Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O,0,0.1266263,21228 -239605,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1OC,0,0.14979027,19704 -239607,CC(C)(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.4794753,3473 -239632,COc1cccc(CNC(=O)CCNC(=O)c2ccco2)c1,0,0.16233629,18787 -239634,CC(CCc1ccccc1)NC(=O)C(C)OC(=O)c1ccco1,0,0.10826726,22257 -239657,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.24547277,12653 -239664,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.5409507,2389 -239669,COCCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22776404,13897 -239673,CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.23716705,13237 -239689,Cc1ccsc1C(=O)Nc1ccccc1N1CCCC1,0,0.372936,6280 -239691,CC(C)CN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21975161,14475 -239692,NC(=O)c1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)c([N+](=O)[O-])c1,0,0.28676018,10114 -239694,Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)nc1,0,0.47827223,3493 -239697,CCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07003548,23533 -239709,CCc1noc(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc(OC)cc2)C1=O,0,0.6369298,1230 -239715,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1,0,0.29390755,9733 -239744,CCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11839466,21675 -239753,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(F)cc2)cc1,0,0.19512774,16321 -239775,CC(Oc1ccccc1C(N)=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16748838,18409 -239785,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1,0,0.056707293,23722 -239790,CCOc1ccc(OCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20392472,15676 -239804,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)Cc3c(F)cccc3Cl)oc(C)c12,0,0.17919129,17505 -239828,CCC(Oc1ccccc1)C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14978907,19706 -239831,COCCNc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.16874854,18314 -239837,Cc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1,0,0.17701334,17674 -239842,CSc1ccc(CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1,0,0.101063624,22582 -239861,Cc1ccc(NC(=O)C(C)OC(=O)c2n[nH]c3ccccc23)cc1,0,0.3058486,9080 -239875,CCCCC1CCC(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1,0,0.081772834,23252 -239900,COCCN(C(=O)COc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22096953,14378 -239904,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)c(=O)[nH]c1=O,0,0.105121374,22409 -239912,CC1CCC(NC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.17574957,17759 -239913,Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)nc1,0,0.47941285,3475 -239924,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.07339182,23468 -239931,CCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14351612,20099 -239941,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.1776719,17611 -239962,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,0,0.27009746,11077 -239975,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.56733733,1989 -239981,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0,0.1460186,19969 -239999,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0,0.12353504,21402 -240001,Cc1noc(C)c1CSCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.23998883,13019 -240013,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.24672604,12570 -240014,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(Br)c(Br)s2)c(=O)[nH]c1=O,0,0.3445938,7342 -240025,CCN(C(=O)COC(=O)CCn1c(C)csc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.097740255,22724 -240053,CC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15964837,18981 -240064,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)cc1,0,0.15620528,19224 -240071,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.20602015,15511 -240084,CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09748899,22735 -240088,O=Cc1ccc(O)c(O)c1,0,0.48082578,3442 -240091,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.17899346,17519 -240092,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.17899346,17520 -240102,CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.30002645,9388 -240108,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,0,0.33769363,7623 -240122,Nc1ccc(C(=O)O)c(O)c1,0,0.16411884,18668 -240162,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)no1,0,0.21304743,14959 -240172,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCO2,0,0.52002597,2735 -240190,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.1479718,19838 -240205,CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1,0,0.32371926,8216 -240209,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1ccncc1,0,0.18664166,16952 -240212,CCN(CC)C(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.26972303,11100 -240228,CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,0,0.41644996,4935 -240237,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,0,0.47548062,3540 -240241,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,0,0.2710139,11027 -240247,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccccc3s2)no1,0,0.18965884,16735 -240248,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O,0,0.15649761,19199 -240277,COc1ccccc1C(=O)NCCC(=O)NC1=NCCS1,0,0.16978283,18225 -240278,O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.1693601,18257 -240286,O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1,0,0.13725884,20520 -240302,O=[N+]([O-])c1ccc2cn[nH]c2c1,0,0.32775238,8030 -240339,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccccc2F)s1,0,0.2878774,10053 -240340,CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.34512305,7317 -240370,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1,0,0.39789385,5466 -240390,CCOC(=O)C1=C(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)NC(=O)NC1C,0,0.22208999,14295 -240394,CCc1nnc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)s1,0,0.29833996,9498 -240395,CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1,0,0.36103755,6706 -240396,Cc1cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)ccc1Br,0,0.43382317,4478 -240417,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cnnn2)c1,0,0.15028854,19659 -240422,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.30115157,9324 -240426,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0,0.32602587,8115 -240429,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.360379,6727 -240439,Cc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.23962538,13043 -240446,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,0,0.8935577,68 -240456,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,0,0.79596704,264 -240458,Oc1cccc(Nc2ccccc2)c1,0,0.3202724,8365 -240478,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,0,0.047368616,23787 -240485,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.033216868,23836 -240497,Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](C)O)nn1,0,0.10630297,22358 -240503,Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)[C@@H](C)O)nn1,0,0.072851606,23478 -240506,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.043362554,23808 -240507,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.058195237,23709 -240516,COc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.34278497,7407 -240522,COc1cccc(NC(=O)C(C)C)c1,0,0.21083285,15123 -240523,COc1cccc(NC(=O)Cc2ccccc2)c1,0,0.2643486,11436 -240537,CCOC(=O)C(C)N(c1ccccc1Cl)S(C)(=O)=O,0,0.21529986,14791 -240540,COC(=O)CCNS(=O)(=O)c1ccc2nsnc2c1,0,0.19921014,16038 -240551,Cn1nc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.42484263,4696 -240560,Cn1c(-c2ccc(F)cc2)cc2onc(-c3ccccc3Cl)c2c1=O,0,0.5445857,2330 -240568,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.0633117,23641 -240587,CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.06625381,23601 -240610,Nc1ccc(Cl)c(Cl)c1,0,0.34880576,7164 -240636,COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1,0,0.42880765,4584 -240648,CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.20035857,15937 -240665,COc1ccc(-c2cc3onc(-c4c(Cl)cccc4Cl)c3c(=O)n2C)cc1,0,0.5036727,3020 -240666,O=C(O)C1CCCCC1C(=O)Nc1cccc(Br)c1,0,0.15303044,19478 -240680,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C,0,0.4371851,4412 -240688,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.49819526,3114 -240703,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.46069184,3854 -240713,c1ccc(NC2=NCCN2CC2CCCCCC2)cc1,0,0.3722414,6303 -240727,Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2C)c1,0,0.2280798,13878 -240733,CCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.2186949,14558 -240748,CN(C)C1=NCCN1CCCC1CCCC1,0,0.2743562,10824 -240763,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,0,0.47789133,3503 -240764,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,0,0.47789133,3504 -240780,CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1,0,0.15819357,19076 -240787,CC(=O)N[C@@H](CC(=O)O)C(=O)O,0,0.09741448,22739 -240793,Nc1ccccc1S(N)(=O)=O,0,0.17898582,17521 -240799,CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24,0,0.28938523,9971 -240806,C[C@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,0,0.2519309,12239 -240817,CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3,0,0.6461987,1163 -240840,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0,0.25276425,12174 -240851,CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.39065465,5692 -240857,C#CCN1C(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C,0,0.28714702,10094 -240858,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O,0,0.5695777,1960 -240881,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1649701,18605 -240886,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.10690859,22330 -240897,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.28276166,10337 -240898,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18863745,16801 -240925,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.07961239,23317 -240936,O=C(O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.18092911,17385 -240942,Nc1ncnc2c1ncn2C1CCCO1,0,0.24177656,12895 -240960,CN(C)C1=NC[C@H](Cc2ccccc2)N1CCc1cccc(F)c1,0,0.20735861,15424 -241021,COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12,0,0.8293096,171 -241023,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22047578,14417 -241032,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.24463439,12703 -241039,CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12,0,0.4676741,3704 -241050,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.13951574,20366 -241077,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.49230435,3220 -241078,Cc1ccc2c(c1)NC(=O)[C@@]1(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N1C2=O,0,0.7839458,310 -241089,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.6468339,1155 -241159,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.28788623,10051 -241164,COc1ccc(CC(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1,0,0.10066594,22597 -241184,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.15532377,19293 -241189,COCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.34644172,7261 -241192,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccccc1Cl,0,0.21012187,15198 -241194,CC1(NC(=O)Cc2c(Cl)cccc2Cl)CCS(=O)(=O)C1,0,0.22033286,14426 -241203,CCc1ccccc1OCC(=O)NNCC(=O)Nc1cccc(C#N)c1,0,0.12135493,21525 -241204,N#Cc1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.120320216,21577 -241249,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.037839197,23828 -241250,CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)C1CCS(=O)(=O)C1,0,0.10440973,22445 -241253,N#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.12159162,21512 -241268,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.20454603,15632 -241280,COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(OC)c1,0,0.098445326,22695 -241298,CSc1ncccc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.14294766,20145 -241313,COc1ccc(C)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.31629494,8563 -241315,CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.28675908,10115 -241322,COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2128189,14975 -241332,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.25581962,11987 -241355,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCCCC1,0,0.0675077,23579 -241364,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.11188331,22070 -241374,NS(=O)(=O)c1ccc(CCNC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.10216591,22529 -241409,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.17502797,17814 -241428,NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,0,0.1702035,18193 -241429,Cc1cc(NC(=O)C(C)SCC(=O)NCc2ccc(F)cc2)no1,0,0.14082348,20290 -241441,COCC(C)n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.24931414,12407 -241445,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O,0,0.19265819,16511 -241455,Cc1ccc(C)c(OCCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.31922033,8418 -241457,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.41961965,4852 -241470,COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1O,0,0.3112795,8817 -241476,CC(Oc1ccccc1F)c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,0,0.22152278,14343 -241481,CCc1cccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)c1,0,0.12298921,21439 -241488,CN(C)C(CNC(=O)c1cccs1)c1ccco1,0,0.117735736,21712 -241494,Cc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.054644953,23738 -241496,N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.16338761,18717 -241497,CC1CCCN(C(=O)c2ccc3ncsc3c2)C1,1,0.13379182,20749 -241504,COc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.2196572,14480 -241506,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1,0,0.17325808,17959 -241507,N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.11066724,22128 -241511,CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)C1CCS(=O)(=O)C1,0,0.20033549,15941 -241515,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-],0,0.06614881,23603 -241519,Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c(C)c1,0,0.16788079,18368 -241520,CC(C)(CNC(=O)CNC(=O)c1ccccc1F)N1CCOCC1,0,0.13184662,20890 -241548,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)ccc1OC,0,0.35363385,6984 -241560,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1,0,0.35919574,6779 -241564,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1,0,0.05987891,23694 -241570,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3,0,0.20076263,15897 -241572,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.16778661,18377 -241594,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1OC,0,0.17185193,18081 -241601,O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1,0,0.29887605,9464 -241604,COc1ccc(C)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.5430409,2352 -241611,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C,0,0.25750983,11864 -241632,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.1956014,16297 -241635,O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.27766103,10633 -241652,NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1,0,0.18181302,17305 -241660,CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(S(N)(=O)=O)cc1,0,0.16520847,18588 -241678,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3ccnc3)c2)cc1,0,0.31605625,8574 -241699,N#Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.091029055,22981 -241702,CN1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.14153305,20247 -241714,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccs3)cc2)cc1,0,0.27693665,10670 -241716,CC(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.31535038,8603 -241717,COc1cc(Cl)c(C)cc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20235674,15798 -241726,Cc1ccn2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1,0,0.10393642,22466 -241756,COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.37801445,6108 -241761,Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.13722311,20521 -241788,CC(=O)c1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.06279124,23652 -241795,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.13218945,20874 -241804,COc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1,0,0.6088852,1525 -241805,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2ccco2)c1,0,0.22756247,13911 -241808,Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.29960904,9417 -241810,CC(C)n1ncc2c(C(=O)Nc3ccc(C#N)cc3)cc(C3CC3)nc21,0,0.39600265,5517 -241831,Cc1ccc(C)c(NC(=O)CN(C)C(C)C(=O)N2CC(C)CC(C)C2)c1,0,0.13452622,20695 -241841,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NCC1CCCCC1,0,0.05884549,23706 -241842,CC(Oc1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.09938164,22651 -241843,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.10054347,22603 -241845,O=C(CNc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14719051,19892 -241860,O=C(COC(=O)c1ccccc1)NC(=O)NC1CCCC1,0,0.12326588,21418 -241869,O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.15525383,19298 -241871,COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.1916507,16595 -241878,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14718363,19893 -241907,O=C(CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)CC1)NC1CC1,0,0.11732474,21735 -241931,Cc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1,0,0.25632355,11951 -241934,Cc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccc(F)cc12,0,0.325794,8131 -241950,Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1,0,0.12811051,21137 -241951,COc1ccccc1CNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.16778807,18376 -241965,COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.1243983,21348 -241970,COc1cc(C(=O)NNC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,0,0.5410385,2388 -241972,O=C(COC(=O)c1ccccc1O)NCC1COc2ccccc2O1,0,0.22828358,13862 -241980,O=C(Nc1ccc(Br)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.4457006,4192 -241981,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1C(=O)O,0,0.13435327,20708 -241985,Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CCCO1,0,0.1412755,20265 -241999,CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.19578499,16279 -242004,O=C(CCNS(=O)(=O)c1ccccc1Cl)OCc1nnc(-c2ccccc2Cl)o1,0,0.24996555,12357 -242012,O=S(=O)(c1ccc(Br)s1)N1CCN(CCc2ccccc2)CC1,0,0.21075003,15134 -242015,CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1,0,0.1351055,20655 -242043,COc1ccccc1C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.12824562,21122 -242046,CN(C)S(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.18132585,17357 -242060,Cc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.20694502,15451 -242070,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1,0,0.24028176,12997 -242074,CC1Cc2ccccc2N1C(=O)CSc1nncs1,0,0.15141067,19576 -242109,O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.1813404,17355 -242113,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)C12CCCCC2,0,0.19134852,16614 -242115,COc1ccc(-c2nc(NC(=O)c3c(C)noc3C)sc2C)cc1,0,0.6720532,943 -242116,Cc1ccc(S(=O)(=O)N2CCCN(C(C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.410136,5093 -242128,Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cccc1-n1cnnn1,0,0.30649233,9043 -242135,COc1ccc(CNC(=O)C(C)Sc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.22596541,14025 -242137,CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.05446593,23739 -242143,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc2c(c1)OCO2,0,0.15016656,19672 -242150,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1,0,0.13581386,20608 -242157,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1C,0,0.28841233,10022 -242181,COc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c1,0,0.2824302,10356 -242185,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1,0,0.23861283,13118 -242203,COc1cc(OC)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.38353577,5919 -242214,CNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.086583674,23125 -242215,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.2028544,15762 -242227,CC1(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CCS(=O)(=O)C1,0,0.18960898,16738 -242238,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.064671814,23623 -242265,Nc1c(N(Cc2ccco2)C(=O)c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.4265242,4649 -242272,O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1,0,0.08455518,23176 -242280,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1,0,0.22957861,13768 -242292,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2C(=O)C3CCCCC3C2=O)ccc1C,0,0.1583576,19068 -242294,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2597986,11728 -242304,CC(C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.15502581,19320 -242308,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2=NCCS2)c1,0,0.3015176,9309 -242312,CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c(F)c1,0,0.19996135,15982 -242349,O=C(CNc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.20579614,15537 -242350,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(Cl)c1,0,0.2121722,15010 -242354,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2C)CC1,0,0.23733886,13221 -242382,COc1ccc(C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.15382856,19406 -242399,CCOc1cc(C(=O)NCc2ccc(F)cc2)ccc1OCC(=O)N1CCCCC1,0,0.09119194,22975 -242405,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,0,0.1105656,22136 -242412,COc1ccc(C(=O)NC2CCC(O)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.19602135,16263 -242415,O=C(Nc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19568937,16287 -242424,Cc1ccc(C)c(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.12231347,21476 -242437,Cc1cc(C)c(NC(=O)CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c(C)c1,0,0.3433326,7386 -242455,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O,0,0.23258422,13569 -242456,Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12,0,0.3721541,6309 -242478,CCN1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1,0,0.43303552,4502 -242494,COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.18887949,16783 -242505,CCN(CC)S(=O)(=O)c1ccc(C(C)NCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.19456702,16363 -242517,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.47824115,3495 -242530,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCNC3=O)nc2c1,0,0.22022888,14439 -242532,Cc1cccc(OCc2nnc(SCC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)o2)c1,0,0.12908018,21073 -242534,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.23793651,13176 -242540,Cc1cc(OCC(=O)OCC(=O)NC2CCCCC2C)ccc1Cl,0,0.09990744,22628 -242549,CC1CN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccccc3)c2)CC(C)O1,0,0.13657916,20560 -242568,O=S(=O)(c1ccc(NCCCO)nc1)N1CCOCC1,0,0.23195711,13609 -242591,CC1CCCCC1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.07302768,23474 -242599,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.08847889,23054 -242602,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccs1,0,0.12611845,21252 -242603,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCCc1ccccc1)C2=O,0,0.123262286,21420 -242605,CCC(=O)c1cc(F)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.19936812,16024 -242608,N#Cc1ccccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20263399,15776 -242609,O=C(CN1CCCC1c1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.14440154,20057 -242618,CC(CNC(=O)CN1C(=O)NC2(CCCCC2C)C1=O)c1ccccc1,0,0.15055342,19640 -242625,Nc1c(N(CCC2=CCCCC2)C(=O)Cc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21331541,14941 -242637,Cc1ccc(F)cc1NC(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O,0,0.19245665,16531 -242638,O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnn2)c1,0,0.30289266,9234 -242670,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(OC)cc3)c2C1,0,0.3033232,9213 -242681,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(F)cc1,0,0.34738386,7214 -242708,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCOc1ccccc1,0,0.21428175,14876 -242709,COc1cccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1OC,0,0.37282085,6287 -242718,CC(=O)N1CCN(C(=O)COC(=O)c2oc3ccccc3c2C)CC1,0,0.13354881,20765 -242720,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CC3)c2)CC1,0,0.25645545,11941 -242741,O=C1CC(C(=O)N2CCN(c3ccccc3Cl)CC2)CN1Cc1ccccc1,0,0.15813884,19081 -242750,COc1ccccc1NC(=O)C(C)OC(=O)CSCC(=O)Nc1ccc(C)cc1C,0,0.06541617,23616 -242759,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.22605817,14015 -242769,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.12953563,21038 -242780,O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.19307764,16470 -242790,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCNC(C)=O)CC1,0,0.09068362,22992 -242806,COc1cc2ccccc2cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.36896336,6429 -242819,COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.26627317,11308 -242835,CN(Cc1cccs1)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.11839264,21676 -242840,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.2728482,10918 -242842,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1,0,0.11224221,22040 -242843,O=C(COC(=O)c1ccc(O)cc1O)NNC(=O)c1cccs1,0,0.37488207,6216 -242868,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)cc1OCC,0,0.36654308,6523 -242885,O=C(NNC(=O)C1CCC1)c1ccccc1,0,0.11919527,21635 -242893,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CNC(=O)c1ccc(C)s1,0,0.1735588,17935 -242895,CC1CC1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,0,0.15059489,19638 -242896,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1,0,0.17307323,17972 -242904,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19294466,16477 -242916,COc1cccc(NC(=O)CN(C)C(=O)c2cc3ccccc3cc2OC)c1,0,0.37754536,6129 -242918,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.23950629,13053 -242920,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1c[nH]c2ccccc12,0,0.31712687,8518 -242931,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.18291576,17237 -242932,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1,0,0.5249004,2659 -242936,CSc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.19962183,16006 -242938,O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.24760471,12501 -242982,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2144987,14852 -242985,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1,0,0.21112533,15098 -242989,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.18886699,16785 -243010,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1,0,0.20647852,15481 -243017,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.035457138,23830 -243018,CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1,0,0.10944468,22195 -243029,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1sccc1-c1ccccc1,0,0.40101752,5369 -243034,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.355552,6908 -243046,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.1289762,21083 -243051,COc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1,0,0.23132582,13646 -243056,CCC1CCc2sc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)cc2C1,0,0.19079304,16658 -243062,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(Br)c(C)c3)CC2)cc1,0,0.18609919,16986 -243064,COc1cc(C(=O)NNC(=O)c2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07771969,23375 -243069,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1,0,0.1162806,21810 -243073,O=C(Cn1nc(-c2ccccc2)oc1=O)OCC(=O)c1ccc(F)c(F)c1,0,0.09445234,22868 -243077,CCC(=O)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.19857916,16078 -243088,COc1ccc(CC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.12793049,21153 -243097,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2sc(C)nc2-c2ccc(F)cc2)cc1OCC,0,0.41939384,4856 -243100,Cc1c(C(=O)NCC2CCCO2)oc2ccccc12,0,0.19394822,16407 -243106,CC(Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NCC1CCCO1,0,0.11389929,21941 -243122,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1,0,0.3845256,5894 -243131,COCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16606991,18527 -243156,CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.16578926,18547 -243162,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19712012,16177 -243171,CCOC(=O)C1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)C1,0,0.20947836,15252 -243182,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.09134161,22969 -243189,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1,0,0.24864185,12444 -243194,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1ccc(C)cc1,0,0.2429291,12816 -243201,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.27828586,10594 -243212,COc1cccc(NC(=O)CN(C)C(=O)C(C)Sc2ccccc2)c1,0,0.18369308,17173 -243222,COc1cccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1,0,0.3420476,7437 -243227,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.13911657,20403 -243233,COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1,0,0.19604519,16260 -243246,CCOc1cc(C(=O)OCc2ccc(OC)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07808786,23364 -243250,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CSC2(C)CCC(=O)N12,0,0.044348795,23802 -243251,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCCCCC1,0,0.100400895,22609 -243280,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.113403946,21971 -243294,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.24857669,12449 -243295,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.24108812,12941 -243297,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.13528204,20637 -243305,CC(OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1,0,0.16814837,18353 -243306,CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.078901514,23336 -243325,COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.35184827,7059 -243339,COc1ccc(C(CNC(=O)c2cccn2C)N2CCOCC2)cc1,0,0.15141165,19575 -243346,N#Cc1ccsc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.20210849,15816 -243347,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.31113043,8828 -243350,COCCN(C(=O)C1CCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14269704,20163 -243357,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10019732,22616 -243365,Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3F)[nH]c(=O)c2c1C,0,0.4238443,4726 -243374,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1,0,0.2103588,15175 -243392,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.3632307,6630 -243396,Cc1ccc(CN2CC(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)CC2=O)cc1,0,0.116469,21792 -243413,COc1ccc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)cc1Cl,0,0.12239429,21468 -243428,CCOC(=O)C1=C(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.1772699,17648 -243442,CC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.057188433,23716 -243466,CCOC(=O)C1CCCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C1,0,0.072289996,23493 -243467,Cc1sc2ncnc(SCC(=O)Nc3ncccc3O)c2c1C,0,0.4285926,4598 -243492,CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.329374,7973 -243519,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1,0,0.34653282,7251 -243536,N#CC1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1,0,0.104576655,22433 -243545,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)cc1,0,0.15668987,19185 -243578,O=C(Cn1c(=O)cnc2ccccc21)NNC(=O)c1ccc(Cl)cc1,0,0.19737513,16166 -243580,N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1,0,0.05959413,23700 -243601,Cc1c(C(=O)N(C)CCOc2ccccc2)oc2c(Cl)cccc12,0,0.43479437,4459 -243610,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC(C)(C)N1,0,0.16696829,18457 -243650,COc1cc2c(cc1OC)CN(C(=O)CCNC(=O)c1ccc(Br)cc1)CC2,0,0.26592597,11328 -243666,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c1,0,0.18105632,17372 -243669,Cc1noc(C)c1C(=O)N1CCN(c2ccccc2O)CC1,0,0.4099878,5094 -243671,CC(C)(CNC(=O)c1cccs1)N1CCOCC1,0,0.24625328,12605 -243675,COc1ccc(CN(C)C(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC,0,0.2659175,11329 -243679,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)NC1(C#N)CCCCC1,0,0.0802939,23301 -243686,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(-c2ccccc2)noc1C,0,0.29127526,9853 -243702,CCC(C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1)c1ccccc1,0,0.26622817,11312 -243726,CC1CCCN(C(=O)CNC(=O)c2cccs2)C1,0,0.102120206,22532 -243736,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1,0,0.12605147,21259 -243756,COc1cc(OC)cc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.12607142,21256 -243766,COc1ccc(CC(=O)OCC(=O)NCC2CCCO2)cc1OC,0,0.124025665,21378 -243775,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.17867981,17543 -243827,COc1ccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2=O)c(OC)c1,0,0.11865875,21660 -243830,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCO2,0,0.16678773,18465 -243833,CCOC(=O)c1sc(NC(=O)CC2OC(=O)c3ccccc32)nc1C,0,0.3546551,6947 -243838,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)(C3)C2,0,0.17365712,17923 -243846,Cc1ccccc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.21480158,14828 -243851,COCCN(Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.2219894,14306 -243866,CCN(C(=O)CSc1nccn1C)c1cccc2ccccc12,0,0.2878788,10052 -243880,Cc1ccc(C)c(OCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.39461777,5572 -243882,CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.20090587,15887 -243892,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1CCCCC1C,0,0.10915093,22215 -243896,COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1OC,0,0.18969151,16731 -243911,Cc1cccc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.38606048,5844 -243916,CCc1ccc(C(=O)NNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.099059366,22661 -243928,CCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1498575,19694 -243933,N#CC1(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)CCCCC1,0,0.15137957,19580 -243937,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1,0,0.13279878,20822 -243942,Cc1ccc(SCC(=O)OC(C)C(=O)NC2CCCCC2C)c(C)c1,0,0.06876023,23552 -243957,O=C(NCC(c1ccco1)N1CCCCC1)c1cccnc1,0,0.08652987,23127 -243966,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2oc3ccccc3c2C)cc1,0,0.32410243,8197 -244030,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1,0,0.26957855,11108 -244039,Cc1nc(-c2ccc(F)cc2)c(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)s1,0,0.40548974,5221 -244075,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1C,0,0.03985471,23821 -244084,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCCCC1,0,0.13329759,20788 -244100,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C)C1,0,0.0542,23742 -244109,CCN(C(=O)COC(=O)CCCOc1ccc(Cl)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08418115,23186 -244111,CCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09077511,22988 -244116,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCNC(=O)c1ccccc1OC,0,0.19593455,16267 -244120,COc1ccccc1CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.15568326,19253 -244121,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1,0,0.38229227,5958 -244148,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09659965,22778 -244185,CCOC(=O)C1=C(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.19468443,16352 -244200,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.166131,18521 -244201,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccncc1,0,0.12513627,21320 -244204,CC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)NC1CCCCC1C,0,0.0906138,22994 -244209,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)cc1,0,0.18820664,16832 -244211,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.3181397,8470 -244221,COc1ccccc1C(=O)NC(=O)COC(=O)Cc1ccc(F)cc1,0,0.22207242,14298 -244234,Cc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1,0,0.33726642,7640 -244251,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCOCC2)cc1,0,0.2115055,15058 -244256,O=C(OCCOc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15314858,19468 -244272,CCCCn1c(N)c(N(CC(C)C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.1498561,19695 -244291,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.20482898,15615 -244295,O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.20087124,15892 -244298,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.13634352,20576 -244305,Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)no1,0,0.19012049,16703 -244310,NC(=O)C1Cc2ccccc2CN1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.25764945,11854 -244313,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1,0,0.084120244,23189 -244315,O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)c(F)c1F,0,0.079680674,23315 -244326,COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.3464657,7259 -244327,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)NC(C)c1ccccc1Br,0,0.23588058,13338 -244328,O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19978034,15991 -244349,Cc1cc(C(=O)Nc2nnc(C3CC3)s2)c(C)s1,0,0.2859023,10166 -244357,CC1CCC(NC(=O)COC(=O)c2ccco2)CC1,0,0.05349369,23750 -244368,Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.15100327,19604 -244369,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1OC,0,0.24907154,12413 -244371,Cc1cc(F)ccc1NC(=O)Cn1c(C)csc1=O,0,0.13873187,20427 -244387,CC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.1353443,20633 -244408,CC(OC(=O)C1=COCCO1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.16138135,18851 -244414,COc1cc(C(=O)OCC(=O)NC2CC2)ccc1OCCC(C)C,0,0.06281345,23651 -244431,CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.13929662,20384 -244455,COCCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.29270935,9792 -244461,CN(CC(=O)Nc1ccc(Cl)cc1F)C1CCS(=O)(=O)C1,0,0.13736482,20512 -244477,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c([N+](=O)[O-])n1,0,0.2686586,11173 -244487,Cc1nc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)c2c(C)c(C)sc2n1,0,0.19720758,16173 -244495,CCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.12309334,21431 -244497,COC(=O)c1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)ccc1OC,0,0.3005587,9360 -244518,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1,0,0.16053723,18914 -244530,CC(c1ccccc1)N(C)CC(=O)NC(=O)NCCC1=CCCCC1,0,0.21805212,14594 -244537,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.12082292,21550 -244546,O=C(NC1CCCCC1)c1cc(C2CC2)nn1-c1ccccc1,0,0.20071556,15904 -244575,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCNC1=O,0,0.18423547,17133 -244610,COc1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.2334246,13501 -244613,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1OC,0,0.14961,19720 -244629,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1492301,19747 -244648,Cc1ccc2cccc(OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c2n1,0,0.31487632,8628 -244673,COc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc(OC)c1C,0,0.3071654,9017 -244675,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cc(C)on1,0,0.5308736,2559 -244679,Cc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1,0,0.13677011,20549 -244683,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.09940448,22649 -244694,Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)N1CCC(C)CC1,0,0.11771996,21713 -244725,Cc1cc(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)n1C,0,0.21654624,14702 -244744,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1,0,0.09681306,22766 -244766,CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1,0,0.33653334,7673 -244778,O=C(Nc1ccc2c(c1)OCO2)c1cc(Cl)ccn1,0,0.28813034,10037 -244803,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1,0,0.2928333,9784 -244805,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCNC1=O,0,0.20442732,15639 -244807,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.18980421,16726 -244811,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCC2)c1,0,0.13055363,20970 -244813,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCCCC1,0,0.15545845,19278 -244816,CC(=O)c1cccc(S(=O)(=O)Nc2c(C)nn(C)c2C)c1,0,0.18228571,17273 -244818,Cc1ccc(C)c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.3002648,9374 -244820,Nc1nccnc1C(=O)OCC(=O)NC1CCCc2ccccc21,0,0.11163411,22087 -244845,CCCCN(C(=O)c1c(C)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.082843214,23225 -244846,COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.17250079,18024 -244848,CCC(=O)Nc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1,0,0.23892914,13091 -244866,CC(NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1cccc(Cl)c1,0,0.18362159,17182 -244899,CC(=O)c1cccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1,0,0.17475192,17843 -244922,CC1CCCCC1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.16825052,18346 -244931,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(OC)cc2)c1C,0,0.42201728,4789 -244933,Cn1cc(C(=O)OCC(=O)Nc2ccccc2)c2ccccc21,0,0.12958364,21035 -244948,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc2cccnc12,0,0.6138729,1477 -244964,O=C(COC(=O)c1ccc(F)cc1)NC1CC1,0,0.08167554,23254 -244965,Cc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccccc2)o1,0,0.14835428,19816 -244968,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.15140209,19578 -244969,CC(C(=O)Nc1ccc2c(c1)OCO2)n1cnc2c1c(=O)n(C)c(=O)n2C,0,0.10531383,22401 -244977,CCOc1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1,0,0.12445852,21346 -244985,CC(Sc1nncn1C)C(=O)Nc1ccc(N2CCCCC2)cc1,0,0.099831656,22632 -244998,Cc1ccc(C)c(SCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.16835703,18336 -245002,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.16353475,18706 -245046,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.098631695,22682 -245074,CCN(C(=O)CSc1nnc(C)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1,0,0.042247936,23815 -245089,Cc1cccc(N2N=C(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CCC2=O)c1,0,0.19398928,16403 -245093,CCc1ccc(OCC(=O)NCCc2ccc3c(c2)OCCO3)cc1,0,0.1970166,16189 -245096,CCc1ccccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.27286595,10914 -245111,CC(=O)c1cccc(OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c1,0,0.17569692,17764 -245114,Cc1ccc(C(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.23734722,13220 -245133,CN(Cc1ccccc1Br)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.13286038,20817 -245140,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCCC2)cc1,0,0.10258722,22514 -245143,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.18532686,17048 -245165,COc1ccccc1N1CCN(C(=O)CSc2nnnn2C2CC2)CC1,0,0.11738292,21734 -245189,CC1CCCCC12NC(=O)N(CC(=O)Nc1sccc1C(N)=O)C2=O,0,0.08368627,23205 -245194,COc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC,0,0.15689689,19172 -245199,COc1ccccc1CNC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1,0,0.2481481,12474 -245206,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1CN1CCOCC1,0,0.17038092,18186 -245210,CN(Cc1ccco1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1,0,0.16858947,18324 -245214,CC(C)n1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.3050083,9127 -245224,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.32365417,8220 -245236,Cc1cc(C)cc(C(=O)NCC(=O)NNC(=O)CSc2ccccc2F)c1,0,0.13652247,20565 -245237,CCc1ccc(Nc2nnc(SCC(=O)NC(=O)CN3CCCC3=O)s2)cc1,0,0.15046017,19645 -245255,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O,0,0.09678538,22769 -245256,Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18226308,17274 -245257,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.10979851,22179 -245277,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCOCC1,0,0.11213909,22049 -245282,CCOc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)ccc1OC,0,0.37886837,6085 -245291,CN(Cc1ccccc1F)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.14323832,20115 -245306,COc1cc([C@@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O,0,0.37578097,6180 -245309,OCCc1ccc(O)cc1,0,0.24768507,12496 -245324,CC1CCCCN1C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.135784,20610 -245336,Cc1nnc(SC(C)C(=O)NC2CCCCC2)s1,0,0.13473698,20683 -245359,CCC(=O)N(c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1)C1CC1,0,0.06510876,23621 -245392,COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.1152803,21873 -245398,CC(C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23316611,13519 -245406,Cc1ccc(C(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.11695714,21758 -245415,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccccc2)cc1,0,0.14721516,19891 -245430,CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.106658965,22342 -245431,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2CC2)cc1OC,0,0.4111962,5071 -245440,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c1,0,0.17710388,17666 -245457,COc1cccc(OCC(=O)NC2CCCCCC2)c1,0,0.16487952,18613 -245464,Cc1nc(SCC(=O)NCC2CCCO2)c(C#N)c(C)c1C,0,0.2950532,9670 -245472,Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.27007303,11082 -245480,COc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.5139579,2846 -245495,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccccc1F,0,0.13083634,20958 -245496,CCc1cc2c(SCC(=O)NCC3CCCO3)ncnc2s1,0,0.21317819,14951 -245497,COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1,0,0.22530514,14064 -245521,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1,0,0.1992732,16035 -245530,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(-n2cccn2)cc1,0,0.19319919,16460 -245539,COc1ccc2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1,0,0.18606937,16990 -245572,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1,0,0.13744816,20502 -245590,CC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O,0,0.12067462,21557 -245596,CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)s1,0,0.17399108,17899 -245673,CCCCn1c(N)c(N(C(=O)CSc2nnc(C)n2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.0661119,23604 -245677,CCc1cccc2c(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c[nH]c12,0,0.14913848,19754 -245704,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.21402419,14894 -245712,CCCCc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1,0,0.235,13401 -245714,COc1ccc(C(=O)NCC(c2ccccc2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.17020242,18194 -245729,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1,0,0.23702262,13250 -245734,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.18228677,17272 -245737,O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.26478922,11399 -245747,COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC,0,0.23069222,13689 -245750,COc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1OC,0,0.19968672,16002 -245761,Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2N2CCOCC2)cc1,0,0.16198058,18810 -245767,COc1ccccc1OCC(=O)OCc1cc(-c2ccco2)on1,0,0.24385752,12755 -245774,Cc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.2671962,11260 -245777,COc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1F,0,0.18103033,17373 -245786,Cc1cc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)no1,1,0.2518512,12243 -245795,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1315445,20911 -245808,O=C(NCCc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.19912547,16045 -245814,CCCn1ccnc1SC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.1477303,19858 -245817,CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.15197511,19541 -245835,O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15305321,19475 -245838,COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1N1CCCCC1,0,0.3401087,7520 -245858,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.117386445,21732 -245859,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)c(F)c1F,0,0.066778265,23591 -245864,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.20132244,15858 -245876,COc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16550499,18570 -245877,Cc1ccc(C(=O)NNC(=O)CCOc2cccc(C)c2)cc1,0,0.2330728,13528 -245887,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.1657711,18549 -245893,COCCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.15640973,19205 -245906,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1,0,0.19845352,16090 -245922,CCc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.1815277,17333 -245949,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCC2CCCO2)C1=O,0,0.13838364,20450 -245956,CC(Sc1nnc(-c2cccnc2)o1)C(=O)NC1CCCCC1,0,0.094367914,22872 -246017,COc1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.0767792,23393 -246026,NC(=O)c1ccc(NC(=O)COC(=O)CCCOc2ccccc2)cc1,0,0.17953494,17480 -246040,CC1Cc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(F)cc1,0,0.22012769,14448 -246064,Nc1cc2c(cc1Cl)N(Cc1ccccc1)C(=O)CO2,0,0.38872448,5735 -246071,N#CCCN(C(=S)NC(=O)c1cccs1)c1ccccc1F,0,0.3102667,8872 -246093,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3F)ccc2OC)cc1,0,0.1782847,17565 -246111,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC,1,0.1502652,19664 -246119,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.14881054,19780 -246120,CCCCN(C(=O)C(CCSC)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08241634,23237 -246132,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08835633,23059 -246133,CC(=O)c1ccc(N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1,0,0.20142104,15852 -246148,COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1ccccn1,0,0.16540018,18578 -246151,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.22500257,14086 -246162,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.063270554,23642 -246163,CCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.3935102,5608 -246179,NC(=O)N(N)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.2231972,14220 -246185,CC(Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)o1,0,0.16806865,18361 -246196,Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1,0,0.2108966,15117 -246201,O=C(CN1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.21379784,14909 -246206,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,0,0.1876005,16876 -246227,COc1ccc(C)cc1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C,0,0.5844479,1779 -246259,CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.4193883,4858 -246267,O=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1,0,0.16659863,18478 -246281,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccc2c(c1)CCC2,0,0.2443221,12725 -246284,CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.13800417,20468 -246288,CC1CCC(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC1,0,0.13228908,20864 -246290,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.53173447,2549 -246292,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C,0,0.38530844,5867 -246304,CC(C)Nc1nc(NC2CCCC2)nc(N2CCOCC2)n1,0,0.21880102,14550 -246306,Cc1nc2cc(-c3ccccc3)nn2c(N)c1-c1ccccc1,0,0.77639705,346 -246323,Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)c(C)s1,0,0.53303826,2525 -246334,Cc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4cccs4)o3)CCC2=O)c1,0,0.37841558,6095 -246337,Cc1cc(C)cc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.3049375,9130 -246343,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC(C)(C)N1CCOCC1,0,0.15054548,19641 -246357,Cc1nc2nc(SCc3ccccc3)nn2c(C)c1C,0,0.27321434,10887 -246364,Cc1nn(-c2ccccc2)c2nc(C(F)F)cc(C(F)F)c12,0,0.54991204,2260 -246370,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc2n[nH]nc2c1,0,0.4110977,5073 -246395,Cn1ccc(NC(=O)c2ccc(Cl)cc2)n1,0,0.39541623,5533 -246426,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O,0,0.1711774,18133 -246436,O=C(Nc1ccc2c(c1)CCC2)c1cc(F)cc(F)c1,0,0.33934137,7559 -246450,CC(C)Cn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.19302571,16474 -246454,CC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccn1,0,0.1771559,17661 -246487,CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1,0,0.18259914,17255 -246501,CCOc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.13507101,20656 -246502,COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1,0,0.25597426,11975 -246505,COc1ccc(C(C)(C)C)cc1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.09713273,22754 -246515,CCS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(OC)cc1,0,0.44029507,4330 -246516,O=C(NCCOC(=O)c1ccccc1)c1ccccc1,0,0.31830347,8461 -246530,CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11646825,21793 -246540,CC(Sc1ncccn1)C(=O)NC1(C#N)CCCCC1,0,0.27355176,10865 -246548,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C)c(C)o1,0,0.118263714,21684 -246550,Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C2CC2)o1,0,0.3263712,8103 -246559,O=C1NC(=O)c2cc3ccccc3cc21,0,0.6648582,995 -246563,NCCCCc1ccc2ccc3cccc4ccc1c2c34,0,0.7481769,462 -246580,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2,0,0.17369755,17918 -246585,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O,0,0.165524,18568 -246592,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1c(C)noc1C,0,0.14694239,19907 -246627,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.17329216,17953 -246638,COc1ccc(CNC(=O)COC(=O)c2ccc3ncsc3c2)cc1OC,0,0.3196117,8405 -246650,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11817869,21688 -246656,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2985714,9483 -246672,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1,0,0.23158778,13632 -246681,Nn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1C1CCCCC1,0,0.09041088,23002 -246686,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(=O)[nH]c1,0,0.23884372,13100 -246700,Cc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1,0,0.315387,8601 -246702,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc[nH]1,0,0.15455796,19357 -246712,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)o1,0,0.117441766,21728 -246713,CC(C)Oc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.09429229,22874 -246716,COc1ccc(C(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCCC2)cc1,0,0.25969568,11737 -246719,Cc1cccc(NC(=O)COC(=O)CSc2ccccc2)c1C,0,0.078732274,23346 -246722,COc1cc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc(OC)c1,0,0.117784284,21707 -246739,COc1cccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.12073154,21553 -246761,CCN(C(=O)CSc1nc2ccc(O)cc2c(=O)n1-c1ccc(OC)c(OC)c1)C1CCS(=O)(=O)C1,0,0.087684184,23088 -246777,Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccccc3F)nc2n1,0,0.2533799,12133 -246778,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCC1,0,0.16983536,18217 -246793,COc1ccc(OC)c(NC(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)c1,0,0.06725722,23583 -246841,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)C1,0,0.12368247,21393 -246875,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F,0,0.04902096,23781 -246887,COc1cc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)ccc1OC(F)F,0,0.056451604,23725 -246903,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1CCCCC1,0,0.1655289,18567 -246915,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.07970138,23314 -246920,Cc1ccc(-c2nnn(CC(=O)NC(=O)NC3CCCCC3)n2)cc1,0,0.06817217,23569 -246946,COc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)cc1OC,0,0.1907225,16663 -246959,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1C(F)(F)F,0,0.24037988,12989 -246961,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.068608396,23558 -246963,C/C(=N\NC(=O)c1ccncc1)c1ccc(N2CCOCC2)cc1,0,0.4703754,3640 -246966,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cccc(Cl)c1,0,0.23137885,13643 -246971,CC(Oc1cccc(F)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2292006,13800 -246981,COc1ccc(Cl)cc1C(=O)OCC(=O)c1ccc[nH]1,0,0.26039717,11687 -246982,Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C,0,0.09701414,22759 -246988,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1C(F)(F)F,0,0.26787597,11228 -246989,O=C(COC(=O)C1CC1)NCc1ccccc1,0,0.17523262,17793 -246999,CCc1cc2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)ncnc2s1,0,0.33392203,7781 -247000,Cc1cc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1,0,0.31406984,8679 -247001,COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1OC,0,0.15377669,19416 -247004,Cc1cnc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cn1,0,0.20130643,15859 -247015,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.15615734,19226 -247038,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.08123605,23271 -247039,COc1ccc2c(CC(=O)OCC(=O)Nc3cccc(C)c3)coc2c1,0,0.15319896,19464 -247043,O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2ccccc2c1,0,0.31461194,8644 -247050,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C1CCCCC1,0,0.1341957,20717 -247056,COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.09739383,22740 -247059,Cc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)c(C)o1,0,0.15593426,19236 -247067,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1,0,0.21041083,15171 -247075,CCc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.21835266,14571 -247081,COc1ccc(OC)c(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)c1,0,0.22623838,14003 -247095,CSc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.1124441,22031 -247109,Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.2620256,11589 -247114,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.11076666,22120 -247139,Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)c(=O)n(C)c1=O,0,0.1712925,18125 -247153,COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19346538,16444 -247156,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1,0,0.17005947,18203 -247159,O=C(Cc1coc2cc(O)ccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.2443369,12724 -247163,O=C(/C=C/c1ccccc1)OCC(=O)N1CCCC1,0,0.24451727,12714 -247187,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1,0,0.3247383,8171 -247188,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1,0,0.24114425,12936 -247200,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cccs1,0,0.524643,2664 -247203,COc1ccc(C(=O)Nc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.19585735,16273 -247204,O=C(COc1cccc(F)c1)NNC(=O)Cc1ccc(Br)cc1,0,0.23580791,13340 -247206,CC(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.11282404,22008 -247217,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)CCC3)C(C)C)c1,0,0.33503556,7735 -247233,O=C(COC(=O)COc1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.1610333,18873 -247262,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(C(=O)O)ccc2c1=O,0,0.06582798,23607 -247265,CN(C(=O)Cn1c(=O)oc2ccccc21)C1CCCCC1,0,0.13779934,20478 -247268,Cc1ccc(C)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.09864057,22681 -247274,COc1ccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1[N+](=O)[O-],0,0.17962661,17471 -247277,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.24948227,12396 -247286,Cc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.27942252,10524 -247318,COc1cc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC,0,0.3655692,6556 -247321,CSc1ncccc1C(=O)OCC(=O)NC1CCCCC1,0,0.051306304,23763 -247338,CCOc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.23688951,13264 -247342,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.57568514,1873 -247372,Cc1ccc2oc(C(=O)Nc3cc(C)on3)c(C)c2c1,0,0.474922,3548 -247375,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.22543272,14057 -247393,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1,0,0.2783792,10583 -247416,Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.17180918,18085 -247431,O=C(COC(=O)c1ccccc1F)NC1CC1,0,0.07004599,23532 -247432,CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC(C)(C)N1,0,0.2539925,12098 -247435,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCC1,0,0.20343839,15715 -247445,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.17080437,18159 -247453,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)s1,0,0.18767396,16867 -247454,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc2ccccc2n1,0,0.45358557,4022 -247462,CC(=O)c1sc(NC(=O)c2oc3ccc(F)cc3c2C)nc1C,0,0.62510926,1349 -247468,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1Cl,0,0.17387219,17908 -247476,CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)c(=O)n(C)c1=O,0,0.31410068,8677 -247477,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.4135538,5015 -247494,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1,0,0.21573862,14765 -247504,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.24722438,12531 -247522,COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(C)noc1C,0,0.3551735,6925 -247525,COC(=O)c1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1,0,0.13307635,20799 -247540,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O,0,0.21739317,14642 -247541,CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccc(F)cc2)cc1,0,0.1814671,17343 -247542,O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccccc1Br,0,0.20591025,15525 -247564,COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2ccccc2F)CC1,0,0.13566504,20615 -247566,CC(Sc1nnc(-c2cccnc2)n1N)C(=O)NCCC1=CCCCC1,0,0.10409529,22460 -247569,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(Br)c1,0,0.10190087,22539 -247575,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.22836424,13857 -247586,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.45040977,4089 -247587,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ncccn2)CC1,0,0.09072276,22989 -247602,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(Cl)cc1,0,0.35168144,7069 -247604,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,0,0.3658765,6548 -247617,CC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1,0,0.15676184,19179 -247631,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23012058,13733 -247641,CC(=O)c1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.30037934,9364 -247645,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2c(C)noc2C)c1,0,0.34122175,7477 -247672,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(Cl)ccc2c1=O,0,0.2039634,15675 -247684,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)c(F)c3F)cc2)c1C,0,0.13966511,20353 -247686,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC1CCCO1,0,0.21622325,14729 -247690,COc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.11336009,21975 -247707,Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1C,0,0.08561419,23155 -247711,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,0,0.15755759,19129 -247724,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1,0,0.14664443,19925 -247726,Cc1cccc(OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.16287617,18747 -247731,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1O,0,0.31269547,8749 -247739,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)s3)CC2)c1,0,0.17359066,17928 -247746,COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1,0,0.3242352,8192 -247753,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccco2)C1,0,0.20329814,15729 -247764,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc2n1,0,0.13773012,20484 -247779,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11293589,21999 -247788,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1F,0,0.09105033,22980 -247795,O=C(COC(=O)C1CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.11854529,21667 -247822,CCc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.1464827,19938 -247843,CC1CC(C)CN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1,0,0.10161179,22554 -247846,CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1(C#N)CCCCC1,0,0.103502296,22483 -247861,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)cc1,0,0.10067719,22596 -247881,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O,0,0.20016673,15962 -247888,CC(=O)c1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.121843286,21498 -247897,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1,0,0.4540776,4014 -247924,CC1CCCCC1NC(=O)NC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.096640624,22774 -247927,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1,0,0.19607195,16257 -247930,Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl,0,0.21771252,14617 -247964,COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1,0,0.16307427,18738 -247989,Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccccn2)c1,0,0.2282347,13868 -247991,COc1ccc(CCC2(C)NC(=O)N(C(C)C(=O)N3c4ccccc4CC3C)C2=O)cc1,0,0.22088473,14384 -248002,Cc1c(Cl)cnc(NC(=O)CSc2n[nH]c(N)n2)c1Cl,0,0.3677924,6471 -248003,CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.15352757,19441 -248009,O=S(=O)(c1ccc2c(c1)CCC2)N1CCNCC1,0,0.19332257,16451 -248015,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccc(Cl)cc1,0,0.15735231,19142 -248020,Cn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O,0,0.17054127,18175 -248041,O=C(O)/C(=C\c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.4013476,5356 -248052,O=C(c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.13719735,20524 -248071,CC1CCC(C#N)(N(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1,0,0.09455886,22859 -248077,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.079324104,23325 -248088,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.1064028,22350 -248090,COc1ccc(COCC(O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1,0,0.16706474,18450 -248103,COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.3323052,7854 -248129,CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O,0,0.16762151,18398 -248132,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCC(C)CC1,0,0.15150383,19568 -248133,O=C(OCC(=O)N1CCCCCC1)c1ccc(F)cc1F,0,0.11838577,21677 -248135,Cn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O,0,0.244718,12702 -248139,O=C(NCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1Cl,0,0.12125891,21529 -248156,CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.12947963,21041 -248175,NC(=O)C1CCCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)C1,0,0.15014976,19673 -248188,CC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ccc(O)cc2)CC1,0,0.10366767,22478 -248196,Cc1cccc(NC(=O)CNC(=O)C(NC(=O)Cc2ccccc2)C(C)C)c1C,0,0.10917021,22214 -248203,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.09220089,22935 -248208,Cc1cc(C)n2nc(SC(C)C(=O)N3CCOCC3)nc2n1,0,0.14964561,19717 -248226,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc(OC)c1C,0,0.37030846,6387 -248227,N#Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.14535601,20005 -248228,Cc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.16177365,18830 -248237,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(C#N)cc1,0,0.6010149,1610 -248244,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.15131928,19583 -248247,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.2216083,14338 -248251,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.12894902,21084 -248268,COc1ccc(CNC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)cc1OC,0,0.1334196,20774 -248288,COc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.100361496,22610 -248291,Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.25988206,11725 -248303,COc1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.38553125,5857 -248309,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.17578663,17753 -248318,O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)N1CCCC1,0,0.3538181,6974 -248326,Cc1nc2ccc(NS(=O)(=O)c3c(F)cc(F)cc3Br)cc2s1,0,0.26557827,11355 -248343,CCOc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.35290545,7017 -248351,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.18012191,17435 -248352,CC(C)Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.16793784,18366 -248356,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.21894798,14539 -248368,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3C(C)=O)cc2)cc1,0,0.23438159,13447 -248370,CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccco1,1,0.5541971,2195 -248391,CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3422791,7423 -248407,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.17882812,17533 -248420,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,0,0.3188804,8434 -248429,O=C(COc1ccccc1O)NC1CCCC1,0,0.20428647,15648 -248430,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.18814543,16837 -248435,COc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.10995507,22172 -248436,CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C)on1,0,0.41865554,4876 -248440,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(COc2ccccc2)o1,0,0.28297788,10329 -248444,COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2N2CCCCC2)CC1=O,0,0.32068902,8340 -248449,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.1679924,18364 -248451,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.2600151,11712 -248454,COc1ccc(C(=O)NCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.16862404,18323 -248457,CS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.1546699,19347 -248462,Cc1cc(C)c(C#N)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1,0,0.6793862,886 -248478,CCOc1ccc(C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OCC,0,0.068789944,23551 -248487,Cc1cccc(NC(=O)CNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1C,0,0.16951387,18246 -248515,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1c(F)cccc1F)(C3)C2,0,0.053948756,23745 -248557,Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1Cl,0,0.16094524,18884 -248573,O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.20796731,15369 -248585,COCCN(C(=O)c1cc(Cl)ccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16151117,18846 -248597,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1OC,0,0.5871672,1755 -248599,O=C(COC(=O)CNC(=O)c1ccccc1F)NC12CC3CC(CC(C3)C1)C2,0,0.100463815,22605 -248612,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.21227512,15004 -248614,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccccc1F,0,0.18838239,16819 -248617,O=C(/C=C/c1ccco1)OCC(=O)c1ccc(OC(F)F)cc1,0,0.2627135,11544 -248619,O=C(COc1ccc(F)cc1Br)NCC1(N2CCOCC2)CCCCC1,0,0.20886356,15295 -248620,CC1CCC(NC(=O)COC(=O)c2ccc3ncsc3c2)CC1,0,0.07943001,23321 -248630,COc1ccc(C(=O)NC(CCSC)C(=O)NC2CC2)cc1,0,0.11668139,21771 -248634,O=C(NC1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.21007216,15206 -248639,O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1,0,0.1303967,20981 -248644,COc1cccc(CNC(=O)COC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)c1,0,0.39359745,5605 -248646,Cc1ccc(CN2CC(C(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CC2=O)cc1,0,0.3346783,7749 -248650,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1cccs1,0,0.17053846,18176 -248654,CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1,0,0.14059165,20305 -248679,CCOC(=O)C1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C1,0,0.24560648,12644 -248683,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.22506006,14081 -248684,NC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.1544513,19366 -248696,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(N)=O)c2)C1,0,0.17932679,17499 -248718,N#Cc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.16451752,18640 -248727,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccccc2OC)c1,0,0.42200345,4790 -248734,Cc1cnc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cn1,0,0.19924273,16036 -248737,COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.28481606,10231 -248741,COc1cccc(OC)c1C(=O)OCC(=O)N(c1ccccc1)C1CCCCC1,0,0.107026406,22324 -248745,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.12950163,21039 -248748,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.11835988,21679 -248762,Cc1c(Cl)cnc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)c1Cl,0,0.13658464,20559 -248768,Cc1cc(-n2c(C)cc(C(=O)COc3cc(F)ccc3[N+](=O)[O-])c2C)no1,1,0.32027838,8364 -248779,O=C(CNC(=O)c1ccc(Br)cc1)NC1CC1,0,0.14745367,19876 -248801,CCc1ccccc1NC(=O)CNC(=O)CNC(=O)C1CCCCC1,0,0.15545134,19280 -248805,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2oc3ccc(F)cc3c2C)c1C,0,0.31058976,8851 -248816,CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.28340587,10302 -248842,O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1,0,0.14343697,20104 -248857,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc2cccnc12,0,0.58005095,1825 -248859,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.3333054,7812 -248865,CC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.10233947,22524 -248869,CCCNC(=O)C1CN(S(=O)(=O)c2ccc(Cl)s2)c2ccccc2O1,0,0.25362393,12119 -248879,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.12152571,21519 -248890,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccs1,0,0.20417333,15658 -248897,O=C(COc1ccc(Br)cc1Cl)NC(=O)NC1CCCC1,0,0.18740346,16891 -248900,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccc(C)cc3)c2)c1,0,0.39640617,5510 -248917,CN(Cc1ccco1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1415079,20249 -248919,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.2523939,12206 -248930,Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.3179886,8474 -248933,Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1,0,0.16346711,18711 -248935,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.4875185,3308 -248950,CC(C)[C@H](N)c1cn([C@@H](CO)C(=O)N2CCNCC2)nn1,0,0.16938315,18255 -248958,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.034742333,23834 -248965,CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1,0,0.13871112,20430 -248987,O=C(NNC(=O)C1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.1733821,17946 -248993,ClCc1c2ccccc2cc2ccccc12,0,0.9117149,45 -248994,COc1cccc(C(=O)NOCc2ccc(C)cc2)c1OC,0,0.28441373,10253 -249018,C=CCc1ccccc1Oc1cc(OC)nc(N)n1,0,0.2480467,12477 -249019,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)c1,0,0.32653436,8098 -249029,CN1C2CCC1CC(NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)C2,0,0.35173658,7063 -249037,CCOC(=O)c1ccn(CSc2c(F)c(F)cc(F)c2F)n1,0,0.22421649,14145 -249056,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(NC(C)C)s2)cc1,0,0.11291649,22002 -249076,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.2658754,11335 -249097,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.25733197,11874 -249114,CN(C(=O)CN1C(=O)NC(C)(c2cccc(Br)c2)C1=O)C1CCCCC1,0,0.17598726,17744 -249118,COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cn1,0,0.1521762,19526 -249128,COc1ccc(Br)c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.21300004,14962 -249134,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)c1OC,0,0.13478741,20679 -249137,CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.12636214,21241 -249161,COc1ccc(CN(C)C(C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1F,0,0.132983,20808 -249165,O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc2N1,0,0.2700328,11085 -249169,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.039878063,23820 -249173,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1COc2ccccc2O1,0,0.16522169,18586 -249176,CN(C)C(=O)c1ccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.1093226,22203 -249178,COc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1754571,17782 -249186,COc1ccc(C(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1,0,0.14889246,19771 -249194,Cc1cc(C)n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nnc2n1,0,0.16948752,18251 -249195,Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(N4CCOCC4)cc3)CCC2=O)c1,0,0.32854694,8005 -249218,CC(=O)NCCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.090101026,23010 -249221,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.27232808,10955 -249250,CCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.29123145,9859 -249263,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.124028146,21377 -249267,COc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.20057239,15920 -249276,COc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1,0,0.18153633,17332 -249287,Cc1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-],0,0.3251631,8147 -249291,O=C(Nc1cccc(Cl)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.51087224,2905 -249295,COc1cc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)ccc1OCC#N,0,0.62880754,1313 -249300,O=C(CN1CCN(C(C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)NC1CC1,0,0.10338992,22491 -249315,COc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1,0,0.09475213,22848 -249332,COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2,0,0.15002361,19683 -249340,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1ccccc1Cl,0,0.21658295,14698 -249401,COc1cccc(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.13521175,20646 -249422,O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.2740746,10839 -249432,COc1ccccc1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.35217646,7040 -249433,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.13512193,20654 -249450,COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C,0,0.2809116,10437 -249476,CC12CCC(=O)N1C(C(=O)Nc1nc3ccccc3s1)CS2,0,0.1281273,21135 -249483,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.19402108,16401 -249487,CNC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.088978834,23038 -249518,CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.11846159,21671 -249526,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)ccc1C,0,0.21710196,14656 -249535,O=C(OC1CCOC1=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.28333655,10307 -249540,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(C)oc2C)c1C,0,0.5586297,2123 -249546,Cc1csc(SCC(=O)Nc2ccccc2C)n1,0,0.213518,14927 -249552,COc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.22033301,14425 -249553,Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1,0,0.32513076,8149 -249557,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.12194656,21492 -249565,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1,0,0.1790769,17511 -249613,CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1762395,17727 -249617,O=C(CN1CCN(c2ccc(F)cc2)CC1)N(C1CCCC1)C1CCS(=O)(=O)C1,0,0.16264963,18767 -249655,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13773152,20483 -249668,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.09845419,22693 -249696,CN(C(=O)CSc1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.1715246,18101 -249726,COc1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1NC(C)=O,0,0.2471519,12537 -249732,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1CCCC1,0,0.18557175,17024 -249742,CCC(C)c1ccccc1NC(=O)COc1ccc(-n2cnnn2)cc1,0,0.16073473,18900 -249755,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl,0,0.20253478,15784 -249756,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1,0,0.099581085,22641 -249767,CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.078739285,23345 -249773,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23301946,13536 -249775,O=C1CCCN1C(=O)CSc1ncnc2sccc12,0,0.12503853,21324 -249782,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2sc(C)c(C)c2c1=O,0,0.18601182,16994 -249785,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13324292,20789 -249803,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11817869,21689 -249807,CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1,0,0.14100881,20280 -249816,COc1ccc2oc(C(=O)NCc3ccccc3CN3CCCC3)c(C)c2c1,0,0.32806206,8016 -249823,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.18891479,16781 -249824,CC(C)(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1,0,0.1352684,20638 -249829,CCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.2463774,12596 -249830,Cc1ccccc1S(=O)(=O)Nc1ncnc2sccc12,0,0.28227207,10367 -249834,NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCC3)C3CCS(=O)(=O)C3)n2)cc1,0,0.062397663,23658 -249835,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cccc(Cl)c1Cl,0,0.39186168,5665 -249836,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.1183541,21680 -249844,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.2295949,13767 -249851,CCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O,0,0.1393592,20376 -249853,O=C(CSc1ccccc1F)Nc1ccc(N2CCOCC2)cc1,0,0.17450811,17867 -249858,CC1(C)Cc2cccc(OCC(=O)OCc3nnc(-c4ccccc4)o3)c2O1,0,0.20590858,15526 -249863,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1C,0,0.43802133,4390 -249864,O=C(COC(=O)COc1ccccc1)NC1CCCC1,0,0.109710224,22183 -249878,CC(=O)Nc1ccc(C(=O)COC(=O)c2cccs2)c(F)c1,0,0.15997171,18959 -249889,Cc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)s1,0,0.21569553,14768 -249891,CC(NC(=O)c1ccco1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19815077,16110 -249892,Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(Br)c1,0,0.07684546,23392 -249894,O=C(COC(=O)c1cccnc1Cl)NCCc1ccccc1,0,0.13733913,20514 -249895,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.29392982,9729 -249915,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCC1,0,0.12430759,21353 -249919,CC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.22355448,14196 -249926,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1,0,0.3763596,6161 -249930,COc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1,0,0.22940598,13777 -249934,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cc1ccsc1,0,0.19464329,16359 -249939,O=C(COC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccc[nH]1,0,0.1198469,21599 -249941,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccccc1,0,0.11113391,22101 -249945,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.12026333,21582 -249966,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.16966917,18229 -249970,Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.18381625,17164 -249993,COc1ccc(CNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.24427675,12729 -250008,CN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1(C#N)CCCCC1,0,0.10272572,22511 -250010,CCOc1ccccc1OCCCC(=O)ON=C(N)c1ccccc1,0,0.2566954,11922 -250040,COc1ccc(OC)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c1,0,0.18730281,16901 -250047,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.2396789,13038 -250050,COc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Cl,0,0.19095065,16647 -250057,Cc1c(C(=O)N(C)CC2COc3ccccc3O2)oc2ccccc12,0,0.34915528,7151 -250064,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)C2C)cc1,0,0.11996276,21596 -250071,CCC(NC(=O)CSc1nnnn1C1CC1)c1ccc(Br)cc1,0,0.10213734,22531 -250088,O=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCCC1,0,0.20230128,15802 -250099,COc1cccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.20630406,15491 -250104,COc1ccc(C(=O)OCc2cc(C)ccc2C)cc1S(=O)(=O)N1CCCC1,0,0.16352576,18707 -250117,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.20349827,15711 -250141,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.3081128,8969 -250158,O=C(COc1ccc(F)cc1Cl)NC1CCCCCC1,0,0.1508139,19618 -250172,O=C(COC(=O)c1ccc(Cl)cc1)NC(=O)NC1CCCC1,0,0.13425474,20713 -250174,CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.11142901,22092 -250179,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.26507452,11381 -250180,COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3CC2C)c1OC,0,0.4605818,3856 -250189,COc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1[N+](=O)[O-],0,0.3141497,8676 -250198,COc1ccc(CCC2(C)NC(=O)N(C(C)C(=O)Nc3ccccc3F)C2=O)cc1,0,0.21203195,15023 -250228,CCOc1ncccc1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1,0,0.44270098,4274 -250230,COc1cccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.23035498,13715 -250238,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)c1C,0,0.15674001,19182 -250239,O=C(Nc1ccccc1N1CCOCC1)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.23220895,13592 -250243,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.52077234,2721 -250251,CC(C)c1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.13336661,20783 -250264,CC(OC(=O)c1cccnc1Cl)C(=O)NCc1ccccc1,0,0.1381452,20462 -250268,N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1F,0,0.15212575,19532 -250273,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1,0,0.41921923,4861 -250274,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)cc1,0,0.3337633,7791 -250277,O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NC1CCS(=O)(=O)C1,0,0.10885253,22230 -250280,O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17752479,17628 -250293,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21376611,14911 -250303,CCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.17634362,17722 -250313,Cc1cccc(OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.12522295,21316 -250314,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)nc2n1,0,0.15059753,19637 -250318,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccccc2)cc1,0,0.24412705,12738 -250330,Nc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n[nH]1,0,0.46182436,3830 -250338,O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)Nc1ccccc1[N+](=O)[O-],0,0.13475715,20681 -250339,N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.16804342,18362 -250349,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1cccc(F)c1,0,0.42907524,4579 -250369,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.18142778,17349 -250370,Cc1cc(=O)oc2cc(OCC(=O)NC3(C#N)CCCCC3)c(Cl)cc12,0,0.4253361,4680 -250397,Cc1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccccc2)o1,0,0.36071092,6717 -250413,O=C(Cc1ccccc1)Nc1ccc2c(c1)OC1(CCCC1)O2,0,0.28901595,9991 -250416,COC(=O)C1CCN(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)CC1,0,0.15635669,19212 -250426,COc1ccccc1C(C)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.50381637,3018 -250430,Cc1cc(C)cc(-c2nnc(SCC(=O)NCC3CCCO3)o2)c1,0,0.1327678,20825 -250431,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.29932436,9434 -250435,Cc1cc(Cl)nc(Cl)c1C(=O)NCCc1ccccc1,0,0.35728437,6846 -250438,CC(C#N)Sc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.14733006,19881 -250452,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(OC)c1,0,0.22570165,14040 -250485,CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.10713496,22321 -250511,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Cl)cc1,0,0.16096406,18881 -250520,Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(Cl)c1,0,0.12234515,21473 -250521,O=C(CSc1ccccc1C(=O)O)Nc1ccc2c(c1)OCO2,0,0.06281524,23650 -250534,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2,0,0.17369755,17919 -250535,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1,0,0.096517324,22787 -250552,CCCn1c(N)c(C(=O)CSc2ncnc3sccc23)c(=O)n(C)c1=O,0,0.2404793,12984 -250569,CCCCC1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.21318339,14950 -250573,CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1,0,0.2070268,15444 -250609,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Br,0,0.38742763,5791 -250627,Cc1ccc(-c2cn(CCN)c(-c3ccc(Cl)nc3)n2)cc1,0,0.53644955,2459 -250633,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.13831252,20454 -250638,Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)N(C)c3ccccc3)CCC2=O)c1,0,0.23078258,13685 -250652,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,0,0.30904952,8930 -250661,O=C(O)/C(=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.3602523,6732 -250669,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)s1,0,0.4151679,4967 -250680,Cn1c(N)c(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)n(C)c1=O,0,0.12746976,21179 -250691,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.13273905,20829 -250698,O=C(COc1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.20872754,15309 -250713,CC(C)(C)c1ccc(C(=O)NCC(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.163981,18677 -250715,CSCc1c(C(=O)OCC(=O)c2ccc[nH]2)oc2ccccc12,0,0.27244025,10941 -250720,CCN(C(=O)COC(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21)C1CCS(=O)(=O)C1,0,0.103831775,22473 -250735,COc1cc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)ccc1NC(C)=O,0,0.13366598,20756 -250744,O=C(CCCOC(=O)c1ccc(O)cc1O)c1ccc(Br)cc1,0,0.3215255,8309 -250746,COc1ccc(-c2cn(CCC(=O)O)c(C)n2)cc1,0,0.30911946,8926 -250771,Cc1ccc(CONC(=O)c2ccc(Cl)cc2)cc1,0,0.28542617,10195 -250776,CCC(NS(=O)(=O)c1cccs1)c1ccc(C)cc1,0,0.2688064,11158 -250792,Cc1c(NC(=O)C(C)Sc2nccn2C)c(=O)n(-c2ccccc2)n1C,0,0.18312484,17222 -250800,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.20333326,15722 -250806,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1,0,0.1363561,20575 -250816,CCc1cccc(OCCOC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.2291107,13805 -250824,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Cc1ccccc1,0,0.08859038,23050 -250846,Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccco5)CC4)c23)cc1,0,0.44809505,4144 -250869,CC1CCCCC1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.08891925,23043 -250886,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)cc1OC,0,0.1611041,18868 -250924,Cc1ccc(-c2csc3ncn(CC(=O)NCC(c4ccco4)N4CCCC4)c(=O)c23)cc1,0,0.28045443,10466 -250960,Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.23919214,13073 -250977,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2ccccc2Cl)CC1,0,0.24262516,12845 -250988,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C,0,0.15923528,19008 -251002,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12530981,21309 -251008,COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C(C)=O)CC1,0,0.10160429,22555 -251014,Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)o1,0,0.38842082,5748 -251020,COc1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.09562496,22809 -251021,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)cc1OCC,0,0.18296237,17234 -251036,Cc1sc2nc(CSCC(=O)Nc3cc(F)ccc3F)[nH]c(=O)c2c1C,0,0.18157557,17329 -251049,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.17615534,17734 -251062,Cc1cnc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.14772871,19859 -251083,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccccc1,0,0.18345702,17195 -251089,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1,0,0.11715585,21743 -251093,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc([N+](=O)[O-])o1,1,0.81538403,213 -251096,COc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1,0,0.14940509,19734 -251133,N#CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.113119364,21991 -251155,Cc1nnc(NC(=O)c2ccc3nccnc3c2)s1,0,0.23994106,13021 -251163,Cc1cc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)no1,0,0.13559254,20622 -251166,NC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.18049866,17413 -251167,COc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1,0,0.08801595,23073 -251172,O=C(CN1CCc2ccccc2C1)Nc1ccccc1C(=O)NC1CC1,0,0.22868055,13839 -251176,CC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20933473,15263 -251193,O=C(CNC(=O)c1ccc(Br)o1)OCc1ccc(Br)cc1,0,0.13099642,20940 -251218,Cc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1C,0,0.09658267,22781 -251229,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C(CC(C)C)NC(N)=O)ccc2N2CCOCC2)cc1,0,0.17578216,17756 -251231,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.1693381,18262 -251249,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c2)CC1,0,0.19468346,16353 -251284,O=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.086283974,23135 -251296,CCCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09956503,22642 -251304,CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.2101292,15197 -251372,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.26057756,11673 -251375,Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)c1,0,0.26613662,11319 -251387,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.094208986,22877 -251389,CCOc1ccccc1N1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1,0,0.0665887,23594 -251399,COc1ccc(CCN2CC(C(=O)OCC(=O)NCc3ccccc3Cl)CC2=O)cc1OC,0,0.12372669,21390 -251403,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCN1CCCC1=O,0,0.06978834,23536 -251443,CN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.4281542,4611 -251473,Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.28251082,10349 -251475,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCn2nc(C)cc2C)cc1,0,0.13917537,20394 -251501,CC(CNC(=O)COC(=O)c1cccs1)c1ccccc1,0,0.20385177,15685 -251527,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.15747121,19132 -251550,CCN(C(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12818669,21131 -251552,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCCCCCC1,0,0.11909108,21640 -251563,CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.13931519,20381 -251568,COC(=O)c1ccc(CNC(=O)CSC(C)C(=O)Nc2cc(C)on2)cc1,0,0.1302138,20999 -251576,CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc2ccccc12,0,0.39400294,5590 -251585,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1,0,0.21695212,14665 -251588,COc1ccc(CC(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.12241068,21467 -251591,CC1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1,0,0.0866837,23121 -251599,CC(C)CN(C(=O)CCNC(=O)c1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.10814578,22264 -251601,CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc(Br)s4)CC3)cc(C3CC3)nc21,0,0.34348688,7378 -251611,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.13347709,20771 -251624,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.14156759,20245 -251627,CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.22782026,13895 -251688,CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1CCS(=O)(=O)C1,0,0.10384311,22470 -251693,C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(O)cc1,0,0.2951134,9667 -251697,COc1ccc(C(=O)COC(=O)c2cnc(C)cn2)cc1OC,0,0.19456592,16364 -251698,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2cc(OC)ccc2OC)C1=O,0,0.1107454,22122 -251721,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.35370508,6978 -251728,CC1CN(C(=O)CSc2nnc(-c3cccs3)n2N)CC(C)O1,0,0.13750456,20500 -251743,CC(C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.11975257,21603 -251769,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1,0,0.27425873,10828 -251780,COc1ccc(CCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10733324,22310 -251796,CCOc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,0,0.40165234,5346 -251801,COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccco1,0,0.38428527,5903 -251811,CNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1,0,0.12838037,21113 -251814,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.21175559,15043 -251828,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccccc1Cl)CS2,0,0.07277428,23479 -251829,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1SC,0,0.2528506,12168 -251843,Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.11935987,21624 -251868,O=C(CCNC(=O)c1ccco1)NNC(=O)c1ccc(Br)cc1,0,0.1352023,20647 -251885,CCOc1cccc2cc(C(=O)OCC(=O)Nc3c(C)cccc3CC)c(=O)oc12,0,0.25626364,11954 -251893,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.22630486,13995 -251894,COC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C,0,0.34446123,7347 -251929,Cc1cc(C(=O)OC(C)C(=O)NC2CCCCC2)c(C)o1,0,0.08999272,23013 -251931,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(N3CCCCC3)cc1)C2=O,0,0.13636455,20574 -251939,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2cccs2)cc1,0,0.1490786,19764 -251965,COc1ccc(CNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OC,0,0.32256153,8268 -251967,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.093081996,22915 -251977,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1,1,0.25604248,11968 -251980,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.19649352,16233 -251989,Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.08019023,23302 -252009,CC(C)(C)NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.12242568,21466 -252012,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c2ccccc2n1,0,0.22630553,13994 -252020,CCc1cc2c(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2cc1O,0,0.20550933,15559 -252025,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.2981556,9509 -252029,Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCCC4)nc4sc(C)c(C)c34)CC2)cc1,0,0.4701135,3651 -252042,Cc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,0,0.16902104,18289 -252044,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccccc4C(F)(F)F)C3=O)CC2)cc1,0,0.18131346,17358 -252052,Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.21585578,14758 -252055,CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1,0,0.11632882,21806 -252074,COc1ccc(CCNC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.12934199,21050 -252080,CCCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10726016,22315 -252082,COCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19742903,16161 -252083,CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22506632,14079 -252089,Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCCCC1,0,0.14825852,19823 -252101,COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2C(=O)NC2CC2)CC1=O,0,0.29433647,9708 -252117,NC(=O)C1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.14030531,20322 -252129,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccccc2F)CC1,0,0.21838559,14569 -252136,CCc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.14301817,20142 -252177,CC(Nc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14933118,19740 -252187,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC,0,0.31978488,8385 -252196,CCOc1ccccc1N1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.111066915,22103 -252209,COc1cccc(NC(=O)CN(C)C(=O)CSc2nc(C)cc(C)n2)c1,0,0.23098901,13670 -252213,CCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24985638,12365 -252228,CC(C)CN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.116086185,21827 -252267,Cc1ccc(NC(=O)COc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCCCCC1,0,0.15278454,19495 -252284,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C,0,0.16818191,18352 -252297,CCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1S(=O)(=O)N(CC)CC,0,0.1726139,18014 -252309,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)c1cccc(Cl)c1,0,0.17115355,18136 -252317,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.21946493,14498 -252335,COc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)cc(OC)c1OC,0,0.16334519,18721 -252349,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NC1(C#N)CCCCC1,0,0.13281672,20821 -252356,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccs4)CC1)(C3)C2,0,0.19561036,16295 -252371,CCc1cc(C(=O)NCC(c2ccco2)N2CCCCC2)sc1C,0,0.20968823,15241 -252397,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.2265751,13973 -252403,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1ccccc1,0,0.30288243,9236 -252457,CCOC(=O)C1=C(COC(=O)CCOc2ccc(OCC)cc2)NC(=O)NC1C,0,0.20531112,15574 -252460,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)C(C)Oc1ccccc1F,0,0.14181498,20227 -252500,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16759837,18400 -252529,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.14744695,19877 -252542,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.5906185,1710 -252558,COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cc1,0,0.17656904,17710 -252567,COc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1,0,0.31397843,8685 -252568,COc1ccccc1CNC(=O)CCNC(=O)c1ccco1,0,0.11531136,21871 -252572,Cc1cccc(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)c1C,0,0.37102994,6360 -252574,CCC(=O)c1ccc(OCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.2370064,13253 -252596,Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1CC1CCCO1,0,0.19277096,16500 -252606,Cc1cc(OCC(=O)NNC(=O)c2cccc(F)c2)ccc1Cl,0,0.2622112,11578 -252612,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1,0,0.31127384,8819 -252618,CC1CCCC(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)C1C,0,0.15575708,19248 -252619,O=S(=O)(c1ccc(SCc2ccc(Br)cc2)nc1)N1CCCCC1,0,0.138589,20437 -252628,COc1ccc(N2CCN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.28101844,10435 -252629,COc1ccc(CNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.13805611,20466 -252631,CC(OC(=O)CNC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09314686,22913 -252642,Cc1ccc(C)c(NC(=O)CCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.20581779,15535 -252651,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)c(=O)[nH]c1=O,0,0.16085106,18893 -252656,O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCC1CCCCC1,0,0.23480064,13414 -252667,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1,0,0.20120507,15866 -252701,COc1ccc(C(CNC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)N2CCCC2)cc1,0,0.19738486,16165 -252704,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.13884167,20420 -252716,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(O)c2)cs1,0,0.25968996,11739 -252732,CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1C,0,0.12967336,21028 -252736,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.19918324,16039 -252737,CNC(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.24123488,12929 -252748,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1,0,0.40818897,5142 -252757,CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Cc1ccccc1,0,0.105722845,22383 -252775,COc1ccc(CCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OC,0,0.19007345,16705 -252801,CSc1ncccc1C(=O)OCC(=O)NCc1ccccc1,0,0.11471208,21902 -252833,COc1ccc(NC(=O)CN(C)CC(=O)NC(=O)NC2CCCCC2)cc1,0,0.14292267,20149 -252840,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.12803708,21145 -252875,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OCC,0,0.09539858,22819 -252887,CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)sc(C(=O)N(C)C)c1C,0,0.25024226,12336 -252916,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.19890238,16062 -252920,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCCC1c1cccs1,0,0.14526922,20011 -252938,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1,0,0.09114026,22977 -252950,COc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1,0,0.21143275,15064 -252960,Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1,0,0.20268582,15767 -252969,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCC1,0,0.15933728,19002 -252979,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(F)c1,0,0.08535066,23160 -253006,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.14058068,20307 -253028,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)N2CCCC2)cc1,0,0.25456417,12072 -253037,CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1ccccc1C,0,0.14212425,20204 -253041,Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.31704772,8523 -253045,Cc1ccc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1C,0,0.3598877,6746 -253086,CCn1nc(C(=O)NNC(=O)c2ccccc2)c2ccccc2c1=O,0,0.29602537,9623 -253097,COCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)NC1CC1,0,0.13566214,20616 -253131,Cc1ccccc1-c1nnn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.16730525,18427 -253133,Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.09908865,22660 -253138,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)c1,0,0.32197624,8288 -253139,Cc1ccc(SCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.17118825,18130 -253164,CCOC(=O)Cc1csc(SCC(=O)NC2CCS(=O)(=O)C2)n1,0,0.11467136,21904 -253169,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.32038426,8352 -253178,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCCO2)cc1OCC,0,0.14855295,19799 -253187,CCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)NC1C,0,0.18798171,16850 -253207,Cc1ccc(CONC(=O)c2ccc(C)cc2)cc1,0,0.19774643,16132 -253225,O=[N+]([O-])c1ccccc1CNCCCCCO,0,0.23493321,13406 -253234,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N(C)c3ccccc3)CC2)cc1C,0,0.1608784,18889 -253239,Cc1cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1Cl,0,0.2353342,13380 -253242,O=C(CNC(=O)c1ccco1)NCC(c1ccco1)N1CCCCC1,0,0.078424245,23355 -253248,CCOc1ccccc1OCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.28484344,10227 -253283,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1C,0,0.12657285,21230 -253301,Cc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.08201667,23246 -253318,Cc1ccc(-c2nc(N)nc(N)n2)c(C)c1,0,0.5422103,2366 -253331,Cc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.19238834,16538 -253335,O=C(CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1)Nc1ccc(F)cc1,0,0.37451163,6224 -253365,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(F)cc1,0,0.2568152,11916 -253381,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.32235754,8276 -253390,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.2520169,12234 -253408,C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.33275184,7833 -253426,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.29226443,9814 -253433,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.2978849,9522 -253438,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.2576769,11850 -253445,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCc2c[nH]c3ccccc23)N[C@H]1c1cccc(F)c1,0,0.39648613,5508 -253449,C[C@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5497975,2263 -253453,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.2918301,9834 -253460,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1,0,0.14655088,19933 -253462,CCN1C(=NCCOC)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.17729954,17645 -253463,O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1ccccc1,0,0.63399667,1254 -253504,Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.36080146,6712 -253508,Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)cn2)cc1,0,0.19165917,16594 -253512,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.25257546,12189 -253520,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1,0,0.16277415,18756 -253540,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c(=O)[nH]c1=O,0,0.12392309,21384 -253551,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.30357417,9194 -253564,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1c(C)nc2ccccc2c1C,0,0.51103926,2902 -253565,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1,0,0.14288376,20156 -253581,COC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.21520093,14798 -253590,Cc1ccc2nc(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)[nH]c2c1,0,0.2634737,11498 -253591,O=C(NNC(=O)c1ccc(Br)s1)c1csc(N2CCOCC2)n1,0,0.2665509,11291 -253599,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1,0,0.14410254,20074 -253603,COc1cc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.37338734,6261 -253610,CCOc1ccc(OCCC(=O)N(CC)CC(=O)NCc2cccs2)cc1,0,0.15492621,19328 -253615,O=C(CSc1nncs1)NNC(=O)c1ccco1,0,0.18229994,17270 -253620,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.18880998,16788 -253626,O=C(COc1ccccc1Cl)NNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.29438138,9705 -253629,Nc1c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21278703,14977 -253633,CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC3CCS(=O)(=O)C3)c2c1,0,0.04476361,23801 -253634,CC1Sc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC1=O,0,0.23385137,13472 -253660,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)cc2)cc1,0,0.3614136,6698 -253701,CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1,0,0.4682371,3691 -253743,CCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.38720602,5800 -253756,Cc1cc(Cn2nc(-c3ccccc3C)cc2C(=O)O)on1,0,0.1526307,19502 -253758,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1,0,0.45985144,3878 -253761,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(C(F)(F)F)c3)C2)cc1,0,0.47891566,3486 -253766,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccncc2)=NO1,0,0.2526429,12185 -253798,Nc1nc(N)nc(Cc2ccccc2O)n1,0,0.38005096,6041 -253828,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.18093278,17384 -253855,O=C(NC1CCCCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.11758885,21719 -253864,COCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.5068426,2962 -253886,CCOC(=O)c1[nH]c(C)c(C(=O)N(CC)CC)c1C,0,0.26470876,11403 -253905,Cc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.24777117,12492 -253913,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)C1,0,0.09160238,22964 -253922,C=CCSc1nnc(-c2cccnc2)o1,0,0.12976684,21024 -253961,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1OC,0,0.39827642,5451 -253997,CCCc1c(C(=O)OCC)[nH]c2c1C(=O)CCC2,0,0.24960913,12388 -254001,Nc1nc2n(n1)C(c1cccc(Br)c1)CC(c1ccccc1)N2,0,0.23123421,13653 -254010,Cc1ccc(C(C)C)c(OCc2nc(-c3nonc3N)no2)c1,0,0.52679724,2622 -254013,COc1nc(NCC(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.24346946,12772 -254048,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.059685264,23699 -254052,Cn1c(NCc2ccccc2Cl)nc2ccccc21,0,0.34468457,7336 -254070,CCCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.52539575,2647 -254071,NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,0,0.21350257,14928 -254080,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.14932823,19741 -254087,O=C(Nc1cccc(F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.34323055,7390 -254094,COc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1,0,0.40727672,5164 -254098,COc1cccc(-c2nc3n(n2)C(c2ccccc2Cl)C(C(N)=O)=C(C)N3)c1,0,0.4340834,4473 -254112,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.20121719,15865 -254140,CC(C)Oc1ccc(C2CNC(=O)C2)cc1,0,0.23868121,13115 -254147,CCS(=O)(=O)n1nc(-c2ccccc2)cc1N,0,0.25701872,11902 -254156,CCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2,0,0.092477165,22929 -254159,Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(F)cc1)N2,0,0.3605056,6724 -254181,Cc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(C)cc2)cc1,0,0.5848855,1773 -254205,CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12,0,0.4816563,3430 -254212,Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCC(C)CC3)cc12,0,0.5062421,2976 -254236,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O,0,0.10611702,22363 -254255,COc1ccc(OC)c(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)c1,0,0.3350715,7731 -254273,COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,0,0.24774997,12493 -254286,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.1641058,18670 -254303,COCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.117283165,21737 -254336,COc1ccc2cc3c(N)nn(C(=O)Cc4ccccc4OC)c3nc2c1,0,0.83944684,153 -254367,CC(C)Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1,0,0.41663215,4930 -254392,CNC(=O)c1nnc(Cc2ccc(F)cc2)o1,0,0.11106242,22104 -254402,CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1,0,0.3236188,8222 -254423,CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.13442473,20703 -254433,COc1ccc(C(=O)O)cc1Nc1cc(C)nc2ncnn12,0,0.08408697,23190 -254441,CCCSCCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.10637345,22352 -254442,CCC(C)NC(=O)c1cc(-c2ccccc2O)on1,0,0.23221111,13591 -254448,CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.18745783,16885 -254476,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.13904887,20411 -254500,Cc1cccnc1-n1c(CCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.42067865,4826 -254501,COc1cccc(C2CC(c3ccc(C(C)C)cc3)n3nc(N)nc3N2)c1,0,0.25837263,11824 -254512,Cc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.16047756,18922 -254513,O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccc(F)c1,0,0.102327354,22525 -254546,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.18669924,16949 -254550,Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21,0,0.14691986,19909 -254591,CCOC(=O)C1CCCN(c2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)C1,0,0.25107893,12278 -254592,COc1ccc(OC)c(-c2nnc(SCC(=O)NC3CCCCC3)o2)c1,0,0.18480393,17089 -254608,COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)cc1OC,0,0.35310477,7005 -254614,CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1,0,0.4001885,5388 -254638,COc1ccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)cc1OC,0,0.3521408,7041 -254650,Cc1ccc2oc(=O)n(CC(=O)O)c2c1,0,0.12573174,21281 -254662,COc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1,0,0.320515,8345 -254666,CCCc1cc(C(=O)Nc2cccc(C(C)=O)c2)no1,0,0.1932122,16458 -254689,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(N)nc3N2)cc1,0,0.29665223,9588 -254729,COc1ccc(C)cc1Nc1cc(C)nc2ncnn12,0,0.2801816,10483 -254744,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.07357288,23460 -254747,CCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.5317579,2548 -254764,Cc1cccc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)c1C,0,0.27173448,10989 -254770,COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC,0,0.42871684,4588 -254773,O=C(NCCN1CCN(C(=O)Nc2ccccc2)CC1)Nc1ccccc1,0,0.17124145,18128 -254783,O=C(O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1,0,0.09743077,22738 -254795,CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1,0,0.22006114,14454 -254797,CC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.11775963,21708 -254802,CCCCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.11898751,21645 -254806,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.1887873,16790 -254827,COc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1,0,0.17114975,18139 -254828,O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1,0,0.22114173,14370 -254830,O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.30067053,9355 -254846,O=C1C2CCCN2C(c2cccc(F)c2)N1c1cccc(Cl)c1,0,0.3352734,7723 -254891,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1,0,0.255505,12014 -254930,COc1ccccc1N1CCN(c2cc(C)nc3nc(C)nn23)CC1,0,0.35294673,7014 -254940,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccc(Br)cn2)nc1,0,0.75968945,406 -254951,CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)n2ncnc2N1,0,0.32354715,8223 -254976,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc(OC)c1,0,0.23776996,13186 -255006,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2cccc(C)c2C)c1,0,0.5555871,2173 -255052,CCOC(=O)N1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1,0,0.28575304,10171 -255055,CCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.39448193,5575 -255123,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.17773625,17603 -255142,CCCCOC(=O)C(C)Oc1ccc(=O)n(-c2ccccc2)n1,0,0.20594437,15520 -255150,COCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.1444803,20051 -255174,CCOCCCNC(=O)Cn1cc2c(n1)CCCC2,0,0.14779791,19852 -255200,CCOC(=O)c1c(N)nn(C(=O)CC)c1-c1ccccc1,0,0.13597696,20598 -255209,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1,0,0.222258,14281 -255217,CCC(C)NC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.13820235,20460 -255226,COc1cc2c(c(OC)c1)C(c1cccc(OC)c1OC)CC(=O)N2,0,0.7777609,340 -255241,Cc1ccnc(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)c1,0,0.6129715,1486 -255253,CCOC(=O)Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)n1,0,0.13590364,20603 -255259,C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.77857,334 -255270,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OC)c(OC)c1,0,0.34473264,7333 -255271,CCOc1ccc(C2CC(c3ccc(CC)cc3)n3nc(N)nc3N2)cc1,0,0.2547229,12063 -255308,CCC(=O)N1CCN=C1SCc1ccccc1Cl,0,0.17716058,17659 -255311,CCOC(=O)N1CCN(C(=O)Cn2ncc3ccccc32)CC1,0,0.17571078,17762 -255324,Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,0,0.5598209,2100 -255337,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1CCCO1,0,0.13020532,21000 -255354,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.18148424,17338 -255359,COC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.20271982,15766 -255365,CCOc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)cc1,0,0.20213422,15811 -255386,Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.14447202,20052 -255393,COCCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.17380057,17911 -255394,Cc1cccc(OCC(=O)NCc2ccncc2)c1C,0,0.20556276,15555 -255395,COc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1,0,0.34007105,7523 -255425,CC(C)C(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,0,0.27005196,11083 -255437,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1,0,0.087844245,23080 -255442,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.18062153,17403 -255468,CCOc1c(OC)cccc1C1CC(=O)Nc2cc(OC)c(OC)cc21,0,0.5918204,1699 -255474,Cc1ccc2[nH]c(=O)c(-c3noc(C(C)C)n3)cc2c1,0,0.48696753,3324 -255484,Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)on1,0,0.17645754,17716 -255490,CC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O,0,0.08791577,23076 -255493,COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1,0,0.17245565,18032 -255497,CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1,0,0.62765324,1324 -255505,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.17249557,18026 -255542,COc1cc(NC(=O)c2nccnc2C(=O)O)cc(OC)c1,0,0.1810199,17377 -255572,C=CCSc1nnc(Cc2c(C)[nH]c3ccccc23)o1,0,0.36241743,6655 -255602,CCn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15474272,19343 -255627,CC1(C)CN=C(Nc2ccc(F)c(F)c2)S1,0,0.16979057,18223 -255632,CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.160496,18918 -255649,Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1,0,0.27276164,10925 -255672,CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.42346305,4739 -255687,COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.4241437,4712 -255697,Nc1ccc2nc3n(c(=O)c2c1)CCC3,0,0.30872163,8946 -255708,Cc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21,0,0.5160372,2802 -255751,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,0,0.23148102,13639 -255755,Cc1ccccc1-c1nc(CN2CCC(C(=O)O)CC2)c(C)o1,0,0.26538488,11365 -255760,COC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.11463189,21908 -255797,CCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1,0,0.1498194,19700 -255798,COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1,0,0.30156684,9305 -255815,O=c1oc2ccccc2n1CCCOc1ccccc1,0,0.34963506,7131 -255840,CC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.19818823,16108 -255855,CCc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.32094958,8333 -255879,CCN1C(=O)CSc2ccc(C(=O)OC)cc21,0,0.08701607,23110 -255892,Cn1c(=O)c2nncnc2n(C)c1=O,0,0.14095068,20284 -255893,Fc1ccc(Cc2nnc(-c3cccs3)o2)cc1,0,0.26049897,11679 -255905,O=S(=O)(Nc1ccc(O)cc1)c1cccc2cccnc12,0,0.54256725,2358 -255916,CC(C)c1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.1642689,18663 -255923,COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1OC,0,0.58612484,1765 -255932,COC(=O)CN1C(=O)CC(C)(C)S(=O)c2ccccc21,0,0.13935557,20377 -255961,CN(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.15017192,19671 -255962,Cc1cccc(C)c1Nc1nc2ccccc2o1,0,0.6192488,1411 -255977,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.29740715,9559 -255982,COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.3025351,9253 -255993,CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1,0,0.2679399,11221 -255997,CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.16000819,18954 -256015,COc1cccc(C2CC(c3ccccc3Cl)Nc3nc(N)nn32)c1,0,0.39637297,5511 -256022,COc1ccc(OC)c2c1CC(C)(C)NC2=O,0,0.42511827,4685 -256039,COc1ccc(NC(=O)c2cc(C3CC3)on2)c(OC)c1,0,0.37349203,6256 -256047,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2563602,11949 -256057,Oc1ccccc1-c1nnc(COc2ccccc2)o1,0,0.32705405,8066 -256081,Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1,0,0.35657194,6868 -256116,Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)n[nH]1,0,0.60569876,1563 -256138,Cc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1,0,0.2316736,13628 -256141,CC(=O)N1CCC(N(CCCOC(C)C)C(=O)Nc2ccc(Cl)cc2)CC1,0,0.12588264,21273 -256146,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)c(Br)c3C)cc12,0,0.16000588,18955 -256151,CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1,0,0.041941945,23817 -256154,CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1,0,0.43305835,4501 -256163,O=C(Nc1ccc2c(c1)OCO2)C(c1ccccc1)N1CCCCC1,0,0.17436267,17876 -256193,Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)O)nnc23)cc1,0,0.22627883,13998 -256195,CCn1c(=O)cc(OCC(=O)NCCC(C)C)c2ccccc21,0,0.14861785,19796 -256214,Cc1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.48525,3359 -256220,CC1CC(C)CN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)C1,0,0.14374709,20093 -256246,CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O,0,0.3076306,8996 -256255,CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)N3CCOCC3)ccc2c1=O,0,0.26929736,11126 -256266,COCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.084493786,23178 -256276,COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C,0,0.31335694,8711 -256295,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C)o1,0,0.27824,10599 -256315,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)cc1,0,0.044183705,23803 -256333,CCCNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.1588449,19036 -256358,CC1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1cccnc1,0,0.065772764,23608 -256359,CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1,0,0.5467586,2304 -256375,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ncccc2o1,0,0.5670471,1997 -256415,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C(C)C)cc1,0,0.13291395,20812 -256425,CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.112769336,22012 -256429,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.26839283,11193 -256435,Cc1cc(C)nc(N(C#N)Cc2ccccc2Cl)n1,0,0.5156186,2816 -256440,CCCc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)no1,0,0.23087417,13678 -256441,COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(C)cc(=O)[nH]1,0,0.068752035,23553 -256443,CCOCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.12238408,21469 -256458,CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O,0,0.14263691,20169 -256468,Cc1cc2c(cc1C)NC(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2,0,0.33336928,7807 -256470,Cc1cc(NC(=O)CCOc2ccccc2)no1,0,0.19178155,16585 -256479,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1,0,0.36822957,6458 -256514,CCc1ccccc1NC(=O)c1cc(C2CC2)on1,0,0.32686597,8078 -256552,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccccc2)c(C)o1,0,0.14543062,20003 -256561,CCCCn1c(NCc2ccccc2O)nc2ccccc21,0,0.3298294,7952 -256573,Cc1cccc(CSC2=NCCN2C(=O)c2ccco2)c1,0,0.17809631,17581 -256585,CCN(CC)Cc1c[nH]c2c(C(=O)OC)cccc12,0,0.36140028,6700 -256598,Cc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1,0,0.27320832,10888 -256604,O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.23430447,13454 -256651,CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.60426825,1576 -256653,COc1ccc(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)cc1OC,0,0.29538313,9658 -256666,COC(=O)c1ccc2c(c1)N(C)CCS2,0,0.18546392,17039 -256715,Cc1cc(Nc2ccc(F)cc2C)n2nc(C)nc2n1,0,0.22012089,14450 -256720,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.24166809,12902 -256726,N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1,0,0.22766654,13906 -256736,COc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1,0,0.3546742,6946 -256750,Cc1c2cn[nH]c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.54334474,2344 -256762,Nc1nnc(CCN2CCCCC2)s1,0,0.1935756,16434 -256775,COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.15999271,18956 -256780,COc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.26081127,11656 -256781,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl,0,0.24622488,12608 -256794,Cc1cccc(NC(=O)Nc2cccc(C#N)c2)n1,0,0.30977038,8888 -256797,CCOc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2nc(N)nn21,0,0.44100562,4315 -256842,COc1ccccc1S(=O)Cc1ccc(C(=O)NCc2ccccc2Cl)o1,0,0.33021602,7936 -256871,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccccc1F,0,0.20167066,15840 -256872,O=C(C(Cc1ccccc1)n1cccc1)N1CCCCC1,0,0.25109172,12277 -256896,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.23748824,13206 -256900,C=C(C)Cn1c(N(CCO)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.30670133,9037 -256908,COCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1,0,0.5224444,2702 -256919,CC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1,0,0.22124363,14363 -256970,Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c1,0,0.24457964,12707 -256983,O=C(O)CCC(=O)c1ccc2c(c1)OCCO2,0,0.09942644,22647 -256985,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCSCC1,0,0.539827,2402 -257016,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.072992064,23476 -257028,O=C(Cn1nnc(-c2ccccc2F)n1)NCCc1ccccc1,0,0.13161603,20906 -257045,COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC,0,0.10669964,22340 -257056,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.19054759,16676 -257058,COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2594871,11756 -257076,O=C(O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2,0,0.07983899,23311 -257081,COc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1OC,0,0.17278005,17995 -257088,O=S(=O)(NCCO)c1cccc2cccnc12,0,0.17702089,17673 -257091,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.27560157,10751 -257094,CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)oc2ccc(O)cc12,0,0.5455549,2324 -257139,COc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)cc1,0,0.57687837,1863 -257153,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.26421452,11444 -257210,CCCc1cc(C(=O)Nc2sc(C)c(CC)c2C#N)no1,0,0.35875183,6795 -257255,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.31127623,8818 -257256,COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccnc2)cc1,0,0.15711696,19157 -257262,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(C)(=O)=O)c1C,0,0.2928241,9785 -257278,O=C(O)CC(Cn1cnnn1)c1ccccc1,0,0.13220154,20873 -257287,Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.12775603,21162 -257291,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.23442411,13445 -257308,CCCCN(CC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.1476416,19867 -257326,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2F)cc1,0,0.19482315,16341 -257382,Cc1cc(Nc2ccc(Br)cc2F)n2nc(C)nc2n1,0,0.2043626,15643 -257394,CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1,0,0.4327246,4510 -257413,CCC(C)NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.109245606,22209 -257461,O=C1c2ccccc2C(Nc2ccccc2F)N1c1cccnc1,0,0.52786785,2607 -257462,Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,0,0.6251864,1347 -257478,CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCOCC1)cn2C,0,0.19193731,16572 -257480,COc1cccc(C2CC(c3cccc(C)c3)n3ncnc3N2)c1,0,0.2826426,10339 -257508,CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O,0,0.24669065,12576 -257510,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cc(C)ccc2C)c1N,0,0.42491236,4692 -257519,CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.19965655,16005 -257535,COc1ccccc1-n1c2c(cc(C(=O)N3CCC(C)CC3)c1=O)C(=O)CC(C)(C)C2,0,0.2966484,9589 -257541,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1,0,0.20852357,15330 -257544,CN(C)c1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1,0,0.6371706,1228 -257569,CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC,0,0.19512093,16322 -257584,O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccccc1Cl,0,0.25416052,12093 -257585,CCCCNC(=O)CS(=O)Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.15311156,19472 -257592,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,0,0.5777796,1853 -257636,COc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.11219898,22043 -257652,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SC(C)C2,0,0.19540732,16308 -257653,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.28999233,9936 -257656,CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21735692,14645 -257657,CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O,0,0.30691636,9030 -257662,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CC(N)=O,0,0.14690018,19910 -257669,O=c1[nH]c(SCc2ccccc2Cl)nc2c1cnn2-c1ccccc1,0,0.2987291,9477 -257700,C/C=C/Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.4975707,3122 -257716,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl,0,0.15572187,19252 -257728,c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.2855176,10190 -257746,COCCn1c(=NC(=O)CSC(C)=O)sc2cc(OC)ccc21,0,0.3038304,9181 -257763,CCSC1=C(C#N)C(c2cccc(O)c2)CC(=O)N1,0,0.32309625,8245 -257764,COc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1OC,0,0.15363775,19432 -257766,Cc1ccc(Cn2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.20096052,15879 -257775,Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)no1,0,0.27290767,10910 -257794,CCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.17506333,17808 -257804,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1,0,0.1161026,21826 -257808,CCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21,0,0.3625564,6651 -257813,c1nc(N2CCCCC2)c2[nH]cnc2n1,0,0.20543548,15564 -257833,CN(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.19803654,16114 -257840,COC(=O)c1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1,0,0.71564054,644 -257862,Cc1cc2ccccc2n1CCNC(=O)C(C)C,0,0.22590947,14027 -257872,CC1CN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC(C)O1,0,0.29233795,9810 -257876,CCOCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3087719,8940 -257877,COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2,0,0.2163252,14718 -257896,C=C(C)Cn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24490038,12691 -257913,COc1ccc(OC)c(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1,0,0.637666,1221 -257917,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1,0,0.18350317,17189 -257938,Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1,0,0.7004988,743 -257950,CCOC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.20911865,15279 -257953,CCCCc1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.46620846,3736 -257957,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.26513383,11377 -257972,COc1ccc(OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.22459997,14116 -257974,O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1ccccc1,0,0.12174966,21502 -257990,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC,0,0.23470749,13425 -257999,CC1CC(NC(=O)c2cnc3n(c2=O)CCS3)CC(C)(C)C1,0,0.10004994,22623 -258000,COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.05862728,23707 -258003,CC(C)C(=O)Nc1nnc(-c2ccccc2)o1,0,0.13448095,20699 -258004,COc1cccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)c1,0,0.55801857,2138 -258039,Cc1c(C(=O)NCc2cccnc2)sc2nc(-c3ccccc3)cn12,0,0.29246867,9805 -258046,CCCc1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09455246,22860 -258048,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1F)CS(=O)C2,0,0.20105909,15871 -258054,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C,0,0.7434471,490 -258055,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)Oc1ccccc1,0,0.19186173,16578 -258065,CCOC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.18756211,16880 -258073,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1,0,0.06879303,23550 -258095,C=CCn1c(=NC(=O)C2CC2)sc2cc(NC(C)=O)ccc21,0,0.27726114,10653 -258098,O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1,0,0.27024308,11069 -258102,C=CCn1c(C(C)NC(=O)COC)nc2ccccc21,0,0.22772539,13900 -258128,CCCn1c(C2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21,0,0.4367379,4423 -258134,Cc1ccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.1567602,19180 -258164,O=c1cccc2n1CC1CC2CN(C(c2cccc(F)c2)c2sc3ncnn3c2O)C1,0,0.13613385,20591 -258168,O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,0,0.110789336,22117 -258196,Cc1ccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c(C)c1,0,0.3096314,8898 -258197,Cc1ccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c(C)c1,0,0.3096314,8899 -258199,COc1ccc(OC)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc12,0,0.6317854,1278 -258200,O=C1CC(c2nc3ccccc3[nH]2)CN1c1ccccc1F,0,0.30533108,9105 -258209,Cc1cc(F)ccc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2115438,15053 -258215,CCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.19767034,16143 -258224,CCN1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)C1=O,0,0.20002635,15977 -258225,CCOc1cc(CNc2ncnc3nc[nH]c23)ccc1OC,0,0.485572,3354 -258239,COc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,0,0.32983002,7951 -258240,CCOC(=O)C1CCCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)C1,0,0.19999206,15979 -258259,CC(C)N(C(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.11102761,22107 -258261,CC(C)CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.537407,2446 -258274,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.16873147,18315 -258277,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.11759237,21718 -258307,Clc1ccc(CCNc2ncnc3nc[nH]c23)cc1,0,0.47925773,3480 -258312,O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1,0,0.5053791,2995 -258345,COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12,0,0.67512536,915 -258351,COc1ccc(Cl)cc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.26381084,11468 -258368,CCOc1ccccc1C(=O)Nc1nnc(C(C)C)s1,0,0.30669916,9038 -258373,CCOC(=O)c1sc(NC(=O)C2CC2)cc1C,0,0.18726422,16904 -258374,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.2515413,12262 -258383,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.17678912,17692 -258416,COc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.25522003,12033 -258440,Cc1nc2ccccc2cc1C(=O)NCc1ccco1,0,0.19905274,16049 -258453,O=C(CSc1ncnc2c1oc1ccccc12)NCC1CCCO1,0,0.11758777,21720 -258503,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.2601591,11701 -258505,CCOC(=O)Cn1c(=O)c(-c2ccccc2N)nc2ccccc21,0,0.44720078,4159 -258509,Cc1nc2sc(C(c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,0,0.21435465,14871 -258514,COc1ccc(-c2nnc(NC(=O)c3ccccc3C)o2)cc1,0,0.24358267,12769 -258544,CN(C)CCCNc1ncnc2c1cnn2-c1ccccc1,0,0.3880776,5762 -258554,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12,1,0.42916787,4576 -258569,CCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,1,0.89585924,64 -258584,O=C(c1cnc2n(c1=O)CCS2)N1CCc2ccccc21,0,0.25293547,12158 -258603,CCCc1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,0,0.2501576,12343 -258617,CCS(=O)(=O)NCCc1csc(-c2cccnc2)n1,0,0.11264387,22018 -258631,CCOC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.114841685,21896 -258645,Cc1cccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c1,0,0.5711748,1938 -258662,Fc1ccc(CSc2ncnc3nc[nH]c23)cc1,0,0.20875365,15307 -258676,CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1047268,22427 -258691,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.22616118,14009 -258698,CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)CC(=O)N1,0,0.6792509,889 -258714,CCC(C)Sc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.28224716,10370 -258742,COCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18503568,17071 -258773,Cc1cccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.23179246,13622 -258779,CC1Cc2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c2S1,0,0.12594831,21268 -258786,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCCCC4)nc32)cc1,0,0.085816614,23147 -258810,NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14607629,19965 -258816,C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23474558,13420 -258879,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)CC1,0,0.08598981,23144 -258880,CC(C)N(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.14015481,20328 -258890,NC(=O)c1ccsc1NC(=O)C1CCCCC1,0,0.14183171,20225 -258891,O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1,0,0.40036646,5379 -258940,CCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.21022257,15189 -258946,COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1,1,0.50773656,2947 -258961,COc1ccc(Nc2ncnc3nc[nH]c23)cc1OC,0,0.48639736,3338 -258963,CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1,0,0.24638572,12595 -258975,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)c1,0,0.33046705,7924 -258979,CCCSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.2799708,10496 -258995,Cc1ccc(C2CC(=O)NC(SCCC(C)C)=C2C#N)cc1,0,0.4654129,3755 -259022,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccco1,0,0.21789783,14604 -259041,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,0,0.24890023,12422 -259055,CCOC(=O)CSC(CC)C(=O)Nc1nnc(C(C)C)s1,0,0.17768843,17608 -259065,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1,0,0.106986806,22328 -259088,CC1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.2855176,10191 -259109,Cc1cc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2cc1C,0,0.22926836,13794 -259114,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.5281507,2599 -259124,COc1ccc(OC)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1,0,0.34201655,7438 -259144,O=C(NCCc1ccccc1)c1cnc2sccn2c1=O,0,0.21245076,14996 -259165,CC(C)Cc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.11621296,21817 -259166,Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C,0,0.37135002,6346 -259174,O=C(CN1C(=O)CCC1=O)Nc1nc2ccc(Br)cc2s1,0,0.19293939,16478 -259184,CC(C)Sc1nnc(NC(=O)C2CC2)s1,0,0.2023733,15797 -259187,CCCSC1=C(C#N)C(c2ccc(O)c(OC)c2)CC(=O)N1,0,0.43090144,4542 -259202,Cc1cccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1,0,0.6806456,879 -259215,COc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.38908,5729 -259228,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,0,0.121431,21523 -259258,CCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.16451079,18642 -259266,Cc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,0,0.31895763,8431 -259267,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCc1ccccc1,0,0.31580058,8585 -259278,CCCCn1c(CNC(=O)CC)nc2ccccc21,0,0.20986995,15226 -259282,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.1243076,21352 -259293,CCOCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13343045,20773 -259319,COc1cccc(-c2nnc(NC(=O)C3CCCCC3)o2)c1,0,0.16266735,18766 -259329,O=C(c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1,0,0.303192,9219 -259352,COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12,0,0.5365338,2457 -259356,Cn1c(=NC(=O)C2CC2)sc2cc(F)cc(F)c21,0,0.203779,15691 -259364,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.08126363,23270 -259393,CCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3317399,7881 -259401,C=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.25750747,11865 -259447,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1,0,0.5946408,1666 -259455,CCc1nc(SCc2ccc(C(=O)OC)o2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15466534,19349 -259459,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.20298223,15751 -259482,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1920111,16565 -259491,Cn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.13742581,20508 -259494,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1,0,0.43841287,4377 -259496,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CC(N)=O,0,0.11020559,22156 -259505,COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.18286134,17239 -259514,CCC(CC)C(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.30431917,9161 -259522,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,0,0.4617515,3833 -259524,CSc1nnc(NC(=O)C2CCCCC2)s1,0,0.19081062,16656 -259541,N#CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.18084462,17391 -259547,COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1,0,0.4995731,3089 -259561,COCCCNC(=O)CCSc1ccc(Cl)cc1,0,0.13987778,20345 -259595,COc1cccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c1OC,0,0.47042355,3639 -259609,Clc1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.36470407,6578 -259614,CC(=O)c1ccccc1OC(=O)c1ccco1,0,0.17049772,18179 -259624,Nc1cc(N)nc(SCCOc2ccccc2F)n1,0,0.26184234,11602 -259629,CC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.25395918,12103 -259643,O=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.20062491,15915 -259650,O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.2857277,10177 -259656,COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21,0,0.4954366,3170 -259662,CCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.16921084,18271 -259668,COC(=O)c1ccc(OC(=O)c2nn(C)cc2Cl)c(OC)c1,0,0.25657657,11934 -259684,COc1cc(OC)cc(C(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.33732286,7636 -259688,COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)cc(OC)c1OC,0,0.6297185,1301 -259707,NC(=O)CNC1CC(=O)N(CCc2ccccc2)C1=O,0,0.06715729,23585 -259726,COc1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.25864628,11802 -259732,Cc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)o1,0,0.23856506,13123 -259734,CCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.51193255,2886 -259739,CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2,0,0.54390216,2337 -259741,CCO/C=N/c1c(C#N)c(CC#N)nn1-c1ccccc1,0,0.39524043,5543 -259749,O=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1,0,0.071319304,23508 -259760,COc1ccc(CNc2oc(C)nc2C#N)cc1,0,0.36374077,6612 -259776,Cc1nc(SCCC(=O)O)c2ccccc2n1,0,0.29875863,9474 -259777,Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12,0,0.4583748,3910 -259815,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1OC,0,0.5170548,2784 -259816,COc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.3339749,7776 -259823,CC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(=O)[nH]2)c1,0,0.1651789,18591 -259863,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1,0,0.4308918,4543 -259875,CCCCNc1cc(=O)n(C)c(=O)n1C,0,0.13087267,20951 -259879,O=C(NCc1ccncc1)c1ccc(Br)cc1,0,0.18070869,17396 -259909,CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.16833378,18340 -259912,c1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1,0,0.5757895,1872 -259915,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CC(=O)O,0,0.30220124,9268 -259929,N#Cc1ccccc1N=C1CCCN1Cc1ccccc1,0,0.4696789,3669 -259933,CCOC(=O)C1=C(Nc2cccc(Cl)c2)OCC1=O,0,0.3261687,8110 -259942,Cc1ccccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.21321574,14947 -259957,Cc1ccc(N(CC(O)CN2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.30525246,9112 -259958,CC(=Nc1ccc(C)c(C)c1)C1=C(O)CSC1=O,0,0.4196392,4850 -259969,CCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.26853624,11181 -259972,Nc1nnc(CCS(=O)(=O)c2cc(Cl)ccc2Cl)s1,0,0.465384,3757 -259975,CCN(CC)C(=O)C1CCCN(C/C(C)=C/c2ccccc2)C1,0,0.29671013,9585 -259981,CN(C(=O)c1ccccc1C(=O)c1ccccc1)C1CCS(=O)(=O)C1,0,0.17724392,17650 -260022,C#CCOc1ccc(Cl)cc1/C=N/O,0,0.4894817,3276 -260042,CCOC(=O)c1c(CC(C)C)csc1NC=O,0,0.43346572,4493 -260052,CCOC(=O)Nc1cc(C)c(Cl)cc1OC,0,0.24796969,12485 -260059,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)ccc1O,0,0.35097215,7096 -260086,CCC1CCC(NC2CCCCNC2=O)CC1,0,0.27239338,10946 -260111,CC1(C)Cc2ccccc2-c2nnnn21,0,0.12172187,21506 -260118,CCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1,0,0.31334165,8712 -260135,CSc1ccc(-c2nnn(Cc3ccc(C)cc3)n2)cc1,0,0.22025506,14437 -260148,CCn1c(CSc2nc3ccccc3n2C)nc2ccccc21,0,0.43343088,4495 -260151,CCOC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1,0,0.17657295,17709 -260169,O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1cccc(F)c1,0,0.26175788,11611 -260170,O=C(NCc1ccc2c(c1)OCO2)c1cccc(F)c1,0,0.17093897,18147 -260171,CC1(C)CC(=O)C(C=NCC2CCCO2)=C(O)C1,0,0.101745814,22546 -260191,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.38253787,5948 -260206,COc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,0,0.2793755,10530 -260210,Cc1c(Cl)cccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.22238511,14270 -260220,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)C(C)C1,0,0.37896708,6081 -260239,CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,0,0.18830127,16825 -260241,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21,0,0.19746557,16156 -260257,COC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.12835553,21115 -260261,CN(C)S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.099540494,22644 -260274,CCCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.1850376,17070 -260279,CC(C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O,0,0.12927105,21056 -260283,C/C(=C(\C#N)C(=O)NC1CCCCC1)N(C)C,0,0.2675923,11243 -260306,COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.31604037,8575 -260322,Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br,0,0.16353951,18704 -260325,COC(=O)c1ccc(OCC(O)CN(CC(C)C)CC(C)C)cc1,0,0.16843313,18332 -260345,Cc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1,0,0.26677018,11277 -260358,COc1ccc(CCN=CC2=C(O)CCCC2=O)cc1OC,0,0.34153152,7463 -260360,CC(c1ccccc1)n1cnc2ccccc21,0,0.37475428,6219 -260367,CCOC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1,0,0.16228984,18789 -260400,CC1C=CC(C)C(C(=O)O)C1C(=O)O,0,0.2699366,11089 -260406,Clc1ccc(CSc2cn3c(n2)CCC3)cc1,0,0.19954023,16011 -260420,COc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.17025056,18192 -260449,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCO,0,0.19707657,16181 -260455,O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.14595658,19976 -260491,COCCCNC(=O)c1ccccc1Oc1ccccc1,0,0.25537288,12022 -260497,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC,0,0.23835246,13146 -260501,c1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12,0,0.28779575,10056 -260525,O=C(NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2,0,0.30143663,9313 -260535,NC(=O)NC(Cc1ccccc1)c1ccccc1,0,0.30803022,8973 -260552,CCN(CC)C(=O)Nc1cnc2ccccc2c1,0,0.12154411,21517 -260559,CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O,1,0.84885216,130 -260568,CCCCOCCCNS(=O)(=O)c1ccccc1,0,0.136589,20557 -260596,CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1,0,0.11388112,21943 -260601,CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1C,0,0.15755764,19128 -260605,O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1,0,0.12872548,21092 -260613,O=c1c(CN2CCN(Cc3ccccc3)CC2)coc2ccc(Cl)cc12,0,0.4590724,3893 -260618,CCOC(=O)c1c(N)sc2c1CCC(C)C2,0,0.20555624,15556 -260640,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC1CCCO1,0,0.23336004,13508 -260641,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccc1C,0,0.37679595,6151 -260644,OCC(CO)(CO)N=Cc1cc(Br)ccc1O,0,0.49221653,3223 -260665,COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)o1,0,0.34454885,7343 -260682,CC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.13756798,20497 -260683,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.1749588,17822 -260694,CC(=O)c1cccc(NC(=O)c2ccncc2)c1,0,0.16402137,18675 -260701,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1,0,0.2748196,10796 -260710,O=C(O)c1cccc(Nc2ncnc3ccccc23)c1,0,0.29042953,9910 -260712,Cc1cc(N2C(=O)CC(Cc3ccccc3)C2=O)no1,0,0.08158379,23258 -260722,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)cc3n2)cc1,0,0.46420524,3776 -260723,CCCCc1nc(SCC(=O)Nc2cc(C)on2)n[nH]1,0,0.28083047,10443 -260729,Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21,0,0.3115558,8800 -260738,CCOc1ccc2c(c1)sc1nc(C(=O)OC)cc(=O)n12,0,0.36734456,6490 -260755,CCOC(=O)c1nc2ccccc2s1,0,0.26639688,11299 -260756,O=C1CC(C2CCCO2)C(=O)N1c1cccc(Cl)c1,0,0.098202854,22705 -260761,CCCC(=NCC(=O)O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.098085225,22711 -260764,CCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(C)on1,0,0.2979105,9518 -260775,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.14007951,20331 -260785,N#Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.18268481,17248 -260803,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2C)C1,0,0.24864972,12443 -260805,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O,0,0.29753578,9551 -260824,O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,0,0.11652877,21784 -260832,CCCc1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.28669223,10120 -260836,C=CCNC(=O)COc1ccc(Br)cc1Cl,0,0.34910542,7153 -260840,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)n1,0,0.27174655,10986 -260841,COc1ccc(C(=S)N2CCCC2)cc1C,0,0.29253548,9802 -260874,Cc1c(Cl)cccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.22359419,14191 -260900,CCOC(=O)c1ccccc1NC(=O)c1cccnc1,0,0.21191779,15033 -260918,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.17342505,17942 -260919,CCOC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.35514835,6927 -260931,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.17009446,18202 -260964,CC1CCCCN1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.22283696,14244 -260968,O=C(O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0,0.0731854,23470 -260989,Cc1ccc(NC(=O)c2ccco2)cc1C,0,0.25023872,12337 -260995,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F,0,0.19998486,15980 -260999,COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.42675105,4643 -261001,CC(C)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.15920366,19012 -261003,O=C1CCCC(O)=C1C=Nc1ccc(O)cc1,0,0.51184994,2889 -261012,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0,0.18163294,17322 -261031,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1,0,0.1912322,16629 -261034,Cn1cnnc1SCCC(=O)Nc1ccccc1,0,0.09667235,22772 -261054,Cc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)o1,0,0.17005877,18204 -261069,COCCCn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.37207073,6313 -261133,COc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.40137932,5354 -261147,CCN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.14655587,19932 -261152,COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)c1,0,0.35818237,6812 -261155,CCS(=O)(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.23464611,13432 -261158,CC(C)(C)c1ccc(OCCN2CCCC2)cc1,0,0.26690608,11270 -261166,COc1ccc(CCNC(=O)c2cccnc2)cc1OC,0,0.22479369,14101 -261188,CC(Oc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1)C(=O)O,0,0.17905192,17515 -261193,CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O,0,0.20215274,15810 -261197,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1,0,0.11303498,21996 -261228,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=Nc2ccccc2N1,0,0.31628585,8566 -261235,CCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1,0,0.11918322,21636 -261237,O=C(COc1ccccc1)NCCSc1ccccc1,0,0.1885387,16809 -261240,COc1ccccc1NC1=NC2(CCCC2)N=C(N)N1,0,0.29725257,9567 -261242,O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.4779765,3501 -261249,Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12,0,0.4059691,5204 -261267,COc1cc(C(=O)N2CCN=C2c2ccccc2)cc(OC)c1OC,0,0.5589036,2116 -261269,CC1(C)CC(=O)C(C=NCCO)=C(O)C1,0,0.14466216,20038 -261285,S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1,0,0.32952908,7967 -261308,COc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1,0,0.28208908,10374 -261315,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.2378047,13184 -261317,CCOC(=O)CNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O,0,0.11193625,22066 -261321,C=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1,0,0.2390566,13078 -261347,COC(=O)/C=C(\C)NC(=O)c1cccs1,0,0.3834476,5922 -261358,CC(=NCC1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.11248076,22027 -261376,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.17499019,17818 -261379,COCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.1813673,17353 -261404,COc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.34841466,7177 -261417,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.078886256,23340 -261423,COc1ccc(C(=O)CN2C3=NCCCN3c3ccccc32)cc1OC,1,0.31142512,8809 -261424,CC1(C)CC(=O)C=C(Nc2ccc(OCC(F)(F)C(F)F)cc2)C1,0,0.26980123,11094 -261426,CC(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.13875987,20425 -261435,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,1,0.36449334,6586 -261445,COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(C)(=O)=O,0,0.25888976,11787 -261452,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.13964796,20355 -261457,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.23392117,13469 -261467,CC(C)C1C(C#N)=C(N)SC(N)=C1C#N,0,0.3771702,6141 -261470,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccn1,0,0.23397985,13467 -261476,CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2,0,0.735258,534 -261478,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c[nH]n2c1=O,0,0.2326132,13567 -261492,CC(C)CC(=O)Nc1ccc(OCC(=O)O)cc1,0,0.099487044,22645 -261496,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)cc1,0,0.21419524,14884 -261534,CC(C)NC(=O)CSCc1ccccc1Cl,0,0.104083285,22463 -261537,COc1cc(C(O)c2nc3ccccc3n2C)cc(OC)c1OC,0,0.5896297,1723 -261538,CC1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1,0,0.10234628,22523 -261542,Cc1n[nH]c(=O)nc1NCc1ccccc1,0,0.311371,8811 -261547,C=CCNC(=O)c1ccccc1NC(=O)c1cccc(C)c1,0,0.2625137,11555 -261564,CCOC(=O)Cc1csc(NC(=O)Cc2cccs2)n1,0,0.21206936,15020 -261576,CCN(CC)CCNC(=O)CCc1n[nH]c(=O)c2ccccc12,0,0.21873356,14554 -261578,O=C(O)COc1ccccc1O,0,0.20752071,15414 -261586,COC(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1,0,0.33935523,7558 -261610,CC(=O)c1cccc(NC(=O)C2CCCC2)c1,0,0.14067325,20302 -261616,CCCCCCc1nnc(NC(=O)OCC)s1,0,0.24759723,12502 -261619,O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3,0,0.6023861,1594 -261642,CN=C(NC)SC1CC(=O)N(c2ccccc2)C1=O,0,0.10548252,22395 -261664,CCOc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.21341726,14933 -261672,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1,0,0.44222665,4287 -261675,CC(C)c1ccccc1NC(=O)CCCC(=O)O,0,0.15849368,19052 -261686,Cc1csc(NC(=O)C2CCCCC2C(=O)O)n1,0,0.15920547,19011 -261704,O=C(O)c1ncc(-c2ccccc2)cn1,0,0.1509832,19606 -261706,CCOC(=O)c1c(NC(=O)OC)sc(C(=O)N(C)C)c1C,0,0.2526683,12184 -261735,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.1736044,17927 -261747,CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,0,0.3314465,7889 -261754,CCOCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.13794102,20472 -261765,COC(=O)C(C(=O)OC)=C(/C=C/C=C/N(C)C)N(C)C,0,0.44898587,4124 -261781,CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1C,0,0.16831958,18342 -261791,CCOC(=O)N/C(N)=N/c1nc2ccccc2s1,0,0.40226066,5321 -261794,CC(=NCC1CCCO1)C1=C(O)CC(C)(C)CC1=O,0,0.11248884,22025 -261804,COc1ccc(Cl)cc1NC(=O)c1cccnc1,0,0.30790213,8980 -261806,Cc1sc2nc(SCC(=O)NCCOCCO)n(C)c(=O)c2c1C,0,0.10237871,22519 -261809,COc1ccc(NC(=O)Nc2cc(C)ccn2)cc1,0,0.36752963,6480 -261824,CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.12755355,21173 -261827,Cc1cccc(C(C)C)c1-n1nnnc1-c1ccccc1,0,0.41498065,4973 -261843,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.16937901,18256 -261869,C/C(=C1/SC(=S)N(CCC(=O)O)C1=O)c1ccc(O)cc1,0,0.31170142,8797 -261887,COC(=O)CCCCCC(CCC(=O)OC)NC(C)=O,0,0.23815943,13165 -261889,COc1cccc(NC(=O)C(C)Oc2ccccc2)c1,0,0.20017354,15961 -261898,O=C(Nc1ccccc1)C1CC(=O)N(C2CCCCC2)C1,0,0.19186531,16577 -261903,Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1,0,0.54873365,2280 -261908,CSc1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.2788482,10555 -261919,CCCCCc1nnc(NC(=O)OCCC)s1,0,0.22412314,14153 -261935,O=C(c1c(F)cccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2783591,10585 -261949,COc1ccc(C)cc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.22289804,14239 -261950,Cc1nnc(C)n1/N=C/c1cc(Br)ccc1O,0,0.44431266,4228 -261951,CCCCOC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.07197917,23498 -261952,c1ccc(Cn2ncc3ccccc32)cc1,0,0.650162,1122 -261958,COC(C(=O)Nc1cccc(F)c1)c1ccccc1,0,0.21654919,14701 -261968,O=C(Nc1ccccc1)OCCOc1ccccc1,0,0.35320863,7001 -261971,COc1ccc(NCCNc2ccc(OC)cc2)cc1,0,0.35507834,6930 -261979,CCn1c(O)c(C2=NCCCC2)c2ccccc21,0,0.3979334,5464 -261982,COc1ccc(C(=O)CSc2ncn[nH]2)cc1OC,0,0.13779646,20479 -261998,O=C(COc1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.22729698,13929 -262006,COc1ccc(N2CCN(C(=O)COc3ccccc3)CC2)cc1,0,0.13891385,20416 -262008,CCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.20534547,15571 -262035,CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,0,0.6957589,776 -262040,CC1=CCC(C(=O)O)C(C(=O)O)C1,0,0.23598719,13320 -262043,CC1(C)CC(CC(=O)O)(c2ccccc2)CCO1,0,0.10362151,22479 -262047,NC(=O)SCC(=O)Nc1ccc(Cl)cc1,0,0.26553807,11357 -262061,COc1ccc(S(=O)(=O)N2CC(C)N(S(=O)(=O)c3ccc(OC)cc3)CC2C)cc1,0,0.36668894,6516 -262066,O=C1C(C=NCCN2CCOCC2)=C(O)c2ccccc21,0,0.3143234,8661 -262072,COc1ccc(CNC(=O)c2cccs2)cc1,0,0.208106,15359 -262073,CC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,0,0.1769836,17677 -262085,O=C(O)C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.17749223,17631 -262094,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.25760266,11857 -262112,CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.14871699,19787 -262113,COc1ccc(C2N=C(c3ccccc3)C(C)(C)N2O)cc1OC,0,0.49345437,3203 -262141,Nc1nnc(-c2ccco2)s1,0,0.31136045,8814 -262168,COc1ccc2c(c1)OC(O)(C(F)F)CC2=O,0,0.25765002,11853 -262173,Cc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O,0,0.4322547,4523 -262196,O=C(c1cccc(F)c1)N1CCN(Cc2ccco2)CC1,0,0.18466565,17099 -262197,COC(=O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)OC)cc1,0,0.15814099,19080 -262198,CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.17513992,17801 -262209,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.5857743,1768 -262280,COc1cc(OC)c(OC)cc1/C=N/n1c(C)nnc1C,0,0.3171392,8517 -262301,COC(=O)C(NC(=O)c1ccccc1)c1ccccc1,0,0.2824866,10351 -262314,CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.3013565,9318 -262337,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCCC2)n1,0,0.061533853,23671 -262345,O=S1(=O)N=C(Oc2ccccc2)c2ccccc21,0,0.3798944,6044 -262361,CCC(c1ccccc1)c1nc(-c2ccccn2)no1,0,0.35159245,7073 -262392,CCCOC(=O)c1cccc(NC(=O)c2cccnc2)c1,0,0.10158122,22556 -262394,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.2677293,11235 -262407,CCOc1cc(C(=O)N(C)c2ccccc2)cc(OCC)c1OCC,0,0.34181207,7446 -262409,O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1,0,0.566373,2017 -262410,CC(N=Cc1cccc(O)c1O)c1ccccc1,1,0.5564432,2162 -262425,CC(C)c1ccc(NC(=O)c2cccnc2)cc1,0,0.2294925,13771 -262475,CC1=CC(C)C(C(=O)O)C(C(=O)O)C1,0,0.25637734,11944 -262494,Cc1ccccc1OCC(=O)Nc1ccccc1CO,0,0.20403947,15667 -262500,CCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2,0,0.23333871,13511 -262513,COc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O,0,0.17097501,18145 -262515,CCOC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.11264294,22019 -262517,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1,0,0.27893367,10549 -262521,CC(C)(C#CCN1CCCC1)OCCC#N,0,0.4169251,4924 -262526,Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.11391579,21939 -262535,CCc1cc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)cc1O,0,0.5317876,2546 -262539,COc1cc(OC)cc(C(=O)Nc2ccccc2NC(C)=O)c1,0,0.42694262,4640 -262550,CCOC(=O)N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.08078524,23288 -262556,O=C(c1ccccc1)c1ccc(N2CCOCC2)c(F)c1,0,0.27546644,10759 -262580,CC1CCCC(NC2CCCCNC2=O)C1,0,0.26728758,11257 -262589,COc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(OC)cc1Cl,0,0.18205732,17291 -262598,CCCC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.2815674,10407 -262644,COc1ccc(Cl)cc1C(=O)NCC(C)C,0,0.26350096,11494 -262655,CCN(CC)C(=O)CSc1nsc(SCC(=O)N(CC)CC)c1C#N,0,0.16687526,18460 -262677,CC(=O)NC(C)c1ccc(Cl)c(Cl)c1,0,0.2536463,12117 -262703,Cc1cccc(N2CCN(C(=O)C3CCCCC3)CC2)c1C,0,0.2751637,10777 -262709,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,0,0.39377168,5598 -262741,Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)C)cc1,0,0.22499269,14087 -262750,NC(=O)CCS(=O)(=O)c1ccccc1,0,0.34747466,7210 -262755,CCOC(=O)Cn1c(=O)sc2ccccc21,0,0.19873412,16069 -262781,C=CCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.35988364,6747 -262800,CCCCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O,0,0.19313185,16466 -262802,COCN(C#N)c1nc(OC)nc(OC)n1,0,0.31034797,8865 -262840,Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21,0,0.4197505,4846 -262858,O=C(CSc1ccc(Cl)cc1)NC1CCCC1,0,0.20409481,15664 -262883,Cn1c(O)c(C=NCCCCCC(=O)O)c(=O)n(C)c1=O,0,0.047490228,23786 -262911,N#CCC(=O)NCCCOC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.17326134,17958 -262916,O=S(=O)(c1cccc(-c2nnc(-c3cccnc3)o2)c1)N1CCCCC1,0,0.15343346,19446 -262921,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCO)c(OC)c1,0,0.25826412,11827 -262944,O=C(Nc1ccncc1)c1cccc(F)c1,0,0.26801208,11219 -262945,CCCNc1cc(=O)n(C)c(=O)n1C,0,0.13087267,20952 -262962,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1,0,0.27893367,10550 -262965,CC(=O)Nc1nc(=S)n(-c2ccccc2)[nH]1,0,0.30006197,9386 -262986,COC(=O)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(=O)OC,0,0.30139488,9317 -262994,COc1ccc(C(=O)/C=C/N2CCCCC2)cc1OC,0,0.6129532,1488 -262998,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.0841862,23185 -263005,Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.15809812,19084 -263015,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC,0,0.25692523,11912 -263028,CCCn1c(NCc2cccs2)nc2ccccc21,0,0.2960805,9621 -263037,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2,0,0.46679112,3729 -263052,CC1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1,0,0.47171745,3617 -263068,COC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.60903466,1522 -263074,CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1,0,0.3558091,6897 -263084,O=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1,0,0.17739165,17639 -263088,COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC,1,0.6121625,1496 -263114,O=C(NCCCc1ccccc1)c1ccncc1,0,0.23752987,13202 -263126,COc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(OC)c1,0,0.51124334,2898 -263128,O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.2029605,15754 -263137,Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1,1,0.61277074,1489 -263140,Cc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.36201984,6671 -263150,S=c1[nH]ncn1/N=C/c1ccc(Br)cc1,0,0.18493141,17080 -263164,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.1688597,18301 -263194,COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,0,0.33112696,7902 -263200,CC(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.29021534,9924 -263201,CCOc1cc(C(=O)NCCN2CCOCC2)cc(OCC)c1OCC,0,0.2586801,11799 -263203,CCc1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O,0,0.12727891,21196 -263204,COc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.16651674,18485 -263210,Cc1nn(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1Br,0,0.07014821,23530 -263222,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1,0,0.34302664,7393 -263239,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1OC,0,0.50430876,3013 -263255,Cc1c(C(=O)N2CCCCC2)sc(N)c1C#N,0,0.06956621,23537 -263273,Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.5301969,2568 -263290,Cc1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.46175343,3832 -263316,CCCN(C(=O)c1ccccc1N)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22986124,13750 -263319,COc1ccc(CNC2=CC(=O)CC(C)(C)C2)cc1,0,0.26380393,11469 -263370,COC(=O)CC1(CC(=O)OC)C(=O)NC(=O)NC1=O,0,0.18069223,17398 -263390,Cc1ccc2nc(-c3ccccc3)cc(C(=O)O)c2c1,0,0.44299096,4266 -263410,CCSc1nc(O)cc(=O)n1-c1ccc(OC)cc1,0,0.3294095,7972 -263420,COc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,0,0.43348476,4490 -263421,CCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.2679212,11223 -263451,CCOC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.18317622,17216 -263487,Cc1cc(OCC(=O)Nc2ccncc2)ccc1Br,0,0.24521606,12672 -263488,COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC,0,0.35133383,7083 -263490,COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.709112,689 -263501,O=C(CCC(=O)OCC(F)(F)C(F)F)NCc1ccccc1,0,0.16728203,18429 -263508,Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,0,0.14218256,20198 -263516,CC(=O)N=c1cccc(NC(C)=O)n1O,0,0.25168476,12258 -263539,COc1ccc(CN2CCCCC2c2cccnc2)c(OC)c1C,0,0.28752312,10070 -263547,Clc1ccccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.3813496,5997 -263584,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.5138083,2851 -263597,O=C(O)CCNc1cc2ccccc2cc1C(=O)O,0,0.097340465,22742 -263607,CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)c[nH]n2c1=O,1,0.25608417,11966 -263608,Cc1cccc(NS(=O)(=O)c2ccccc2)n1,0,0.31171468,8796 -263615,O=C(O)c1ccc(CSCc2ccco2)cc1,0,0.15999243,18957 -263638,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C1c1ccncc1,0,0.31443217,8652 -263652,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.32733935,8049 -263680,Fc1ccccc1NC1CCN(Cc2ccccc2)CC1,0,0.2688767,11152 -263687,Cc1ccc(O)c(C(CC(=O)N2CCCC2)c2ccccc2)c1,0,0.31904802,8427 -263704,COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1,0,0.37372637,6249 -263716,COc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.18362176,17181 -263722,Cc1ccc(OCC(=O)O)c(-n2nc3ccccc3n2)c1,0,0.42148834,4801 -263723,COc1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc(OC)c1OC,0,0.2280518,13882 -263730,Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c1,0,0.12231236,21478 -263752,CCCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.2843732,10256 -263766,CC(C)(C)NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.16076547,18897 -263770,N#Cc1cccc(NC(=O)CC2CCCCC2)c1,0,0.1951603,16319 -263793,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(C)c1OC,0,0.670954,958 -263820,Cc1cccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.29422826,9713 -263830,O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3,0,0.4730107,3586 -263832,N#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1,0,0.27510118,10780 -263837,CCCCNCCCOc1cccc(Cl)c1,0,0.30414847,9168 -263840,CCNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.19905086,16050 -263897,Nc1nnc(CCc2ccccc2)s1,0,0.19287707,16489 -263900,Cc1ccccc1NC(=O)CCN1CCN(C/C=C/c2ccccc2)CC1,0,0.21538521,14786 -263906,NC(=O)CN1CCOCCN(CC(N)=O)CCOCC1,0,0.115407735,21868 -263924,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.20797789,15366 -263962,O=P(OCC(F)(F)C(F)F)(N1CCCCC1)N1CCCCC1,0,0.25660375,11931 -263973,O=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2,0,0.664707,996 -264020,O=C(O)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.20266415,15772 -264033,CC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.20596206,15516 -264037,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.25585005,11986 -264044,N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1,0,0.32265082,8261 -264049,COCCNC(=O)COc1ccc(C)c(C)c1,0,0.113873005,21944 -264050,O=C(CCC(=O)OCC(=O)c1ccccc1)NC1CCCCC1,0,0.12004332,21591 -264059,CNc1nc(C)c(C(=O)OCC(=O)OC)s1,0,0.10280796,22507 -264071,O=C(NC1=NCCS1)c1cc2ccccc2o1,0,0.31764936,8492 -264092,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/O,0,0.5179872,2769 -264093,CCCCOC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.15401728,19394 -264103,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1OC,0,0.5408717,2390 -264110,CCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,0,0.12706952,21205 -264127,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=NCCO,0,0.13838756,20449 -264136,OC1CCCN(Cc2cccc3ccccc23)C1,0,0.3384851,7600 -264149,CCN(CC)CCCNS(=O)(=O)c1ccc(OC)cc1,0,0.23035192,13716 -264180,CC(C)CSc1nc2ccccc2n1CC(N)=O,0,0.11191551,22068 -264183,CCOC(=O)C1CCCN(Cc2ccc(OC)cc2OC)C1,0,0.1535157,19443 -264191,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)cc(Cl)c1,0,0.237401,13215 -264192,CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.32667625,8088 -264204,Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1,0,0.25153726,12263 -264211,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1ccccc1,0,0.11591072,21835 -264224,CCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1,0,0.19713964,16176 -264227,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1,0,0.26295874,11532 -264235,C(=N/n1cnnc1)\c1ccc(OCc2ccccc2)cc1,0,0.11948541,21619 -264236,CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C,0,0.30637664,9051 -264239,C=CCN1C(=O)C(O)(CC(=O)c2ccc(N)cc2)c2ccccc21,0,0.49648175,3142 -264258,Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1=O,0,0.30429757,9163 -264271,CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21,0,0.3391264,7569 -264274,CC(=NCCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O,0,0.14164238,20236 -264300,CCOC(=O)C1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1,0,0.16223884,18794 -264316,OC(CNCCc1ccccc1)c1ccccc1,0,0.37021968,6390 -264345,CCOC(=O)c1cnc2ccc(Br)cc2c1NCCO,0,0.39178753,5667 -264367,CC(=O)NCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.10912891,22217 -264375,Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1,0,0.27562755,10748 -264379,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Cl)c1Cl,0,0.19564342,16292 -264394,Cc1ccc(C(=O)NCCCC(=O)O)o1,0,0.15850922,19051 -264399,C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2,0,0.43964982,4347 -264404,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)o1,0,0.29385924,9737 -264406,O=C(CC1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1,0,0.20364167,15699 -264417,CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.12125107,21530 -264439,CC(C)c1ccccc1OCCCCCNCCO,0,0.25976822,11732 -264444,Cc1ccccc1-c1nc(Cc2ccccc2)no1,0,0.37103936,6359 -264476,COc1ccccc1Nc1nc(-c2cccs2)cs1,0,0.55086595,2247 -264482,CCCC(C)C(=O)Nc1cccc(NC(C)=O)c1,0,0.15361524,19434 -264484,CCC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1,0,0.10012656,22620 -264501,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C,0,0.2476698,12497 -264511,CCCCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.20391865,15677 -264525,Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.4756204,3536 -264530,CC(=O)NC(C)C(=O)OCC(=O)Nc1ccc(Br)cc1,0,0.09718118,22752 -264536,Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)cc1,0,0.2921259,9823 -264544,CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccccc1,0,0.278463,10577 -264599,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2,0,0.2831379,10317 -264623,CCC(=O)Nc1ccc(F)c(Cl)c1,0,0.25636712,11946 -264642,CCOC(=O)c1c(-c2ccc(C)o2)csc1N,0,0.4015997,5350 -264657,COc1ccc2ccccc2c1CN1CCN(C)CC1,0,0.3185724,8452 -264664,CC1(C)N(O)CC(c2cccs2)=[N+]1[O-],0,0.3082175,8966 -264685,COC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.16555107,18565 -264689,CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1,0,0.50311315,3026 -264694,Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O,0,0.21788989,14606 -264739,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC,0,0.3121169,8781 -264747,COc1ccc(CCNC(=O)c2c(-c3ccccc3)noc2C)cc1OC,0,0.44848904,4139 -264760,CCCCOC(=O)Nc1ccc(C(=O)OCCC)cc1,0,0.15314645,19470 -264768,CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.105333805,22400 -264778,CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1,0,0.21847495,14565 -264815,COc1cc(C(=O)O)cc(OC)c1OCc1cc(C(=O)O)oc1C,0,0.28916112,9983 -264819,CC1=C(C(=O)N2CCOCC2)C(c2cc(C)cs2)NC(=O)N1,0,0.24521904,12670 -264825,CCOC(=O)c1cnc(SC)nc1Nc1cccc(F)c1,0,0.244075,12742 -264834,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1OC,0,0.21417095,14887 -264837,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,0,0.19246684,16528 -264893,O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21,0,0.38151088,5987 -264898,COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N,0,0.68445647,851 -264905,COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C,0,0.2505007,12312 -264909,COc1ccc(/C=N/O)cc1COc1ccc(NC(C)=O)cc1,0,0.62127703,1377 -264911,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC,0,0.21300037,14961 -264915,Clc1ccc(-c2nnc(-c3ccc(Br)o3)o2)c(Cl)c1,0,0.5245561,2666 -264933,CCc1nc2sc(C)c(C)c2c(=O)n1CCO,0,0.3554333,6914 -264945,O=C(Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.20596473,15515 -265002,CCc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O,0,0.46757135,3708 -265007,O=C(Nc1cccc(F)c1)Nc1ccccn1,0,0.23531812,13382 -265014,CCOC(=O)C(Sc1ncn[nH]1)c1ccccc1,0,0.2768504,10677 -265025,CC(C)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.27602464,10722 -265038,CC(=O)NC(O)C(=O)c1ccccc1,0,0.20445889,15637 -265041,Cn1c(O)c(C=Nc2ccc3c(c2)CCC3)c(=O)n(C)c1=O,0,0.14972468,19713 -265057,COc1ccc(OCCNS(=O)(=O)c2ccccc2)cc1,0,0.23124471,13652 -265071,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.1497399,19709 -265115,O=C(Nc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.21009211,15204 -265128,O=C(Oc1cccc2ccccc12)c1ccco1,0,0.3434946,7376 -265136,Cc1cc(F)ccc1NCc1ccncc1,0,0.2335368,13493 -265160,Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C(N)=O,0,0.46045014,3860 -265172,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)ccc1O,0,0.16730388,18428 -265175,COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.23209162,13600 -265185,Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)N1CCOCC1,0,0.5122327,2878 -265186,CCOC(=O)C(Oc1ccc(=O)n(-c2ccccc2)n1)C(C)=O,0,0.18821794,16829 -265195,Cc1nccn1-c1ncnc2sc3c(c12)CCCC3,0,0.41239834,5040 -265200,S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1,0,0.24705878,12544 -265221,COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1,0,0.14462873,20041 -265225,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccccn2)no1,0,0.4982452,3113 -265233,Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C,1,0.40663454,5185 -265238,COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.36814177,6461 -265268,CCc1nnc(NC(=O)c2cccc(OC)c2)s1,0,0.29003817,9932 -265271,CCOC(=O)CCCNC(=O)c1cncc(Br)c1,0,0.20029326,15947 -265278,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(CCO)CC1,0,0.24306948,12806 -265302,COc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,0,0.17732713,17642 -265316,Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.35029626,7110 -265318,O=C(NCc1ccncc1)c1ccc(Br)o1,0,0.14900577,19769 -265320,CC1(C)CC(=O)C(C=NCC(N)=O)=C(O)C1,0,0.08188773,23251 -265324,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br,0,0.24900891,12415 -265337,CCOC(=O)c1ccc(N2CN=C3SCC(=O)N3C2)cc1,0,0.14921078,19749 -265338,OC(C#CCN1CCCCC1)c1ccccc1,0,0.2442893,12728 -265350,COc1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1,0,0.53231865,2539 -265352,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.65862083,1047 -265356,N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(Cl)c(C(F)(F)F)c4)cc2S3(=O)=O)CC1,0,0.649445,1131 -265373,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc2c(c1)OCO2,0,0.21763071,14623 -265374,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.41495928,4975 -265382,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1c(C)noc1C)C2,0,0.16653131,18482 -265383,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.15158978,19562 -265387,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.22767104,13904 -265410,COc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1,0,0.58319294,1790 -265430,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.098698,22679 -265433,CCc1nc(C)cn1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.4024839,5312 -265441,O=C1C=C(c2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.4565007,3964 -265472,Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.16057405,18913 -265474,Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c(=O)c2c1C,0,0.11006326,22164 -265486,COc1ccc(OC)c(NC(=O)CSc2nc3[nH]c(=O)[nH]c(=O)c3s2)c1,0,0.2654417,11361 -265492,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.19492917,16331 -265524,COC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.201961,15828 -265547,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.08071491,23290 -265562,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.21605441,14746 -265575,N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(F)cc4OCc4ccccc4)cc2S3(=O)=O)CC1,0,0.2625578,11553 -265580,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1,0,0.6614449,1023 -265585,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCCC4)c2C3=O)cc1OC,0,0.71739274,632 -265602,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1,0,0.51572984,2813 -265609,COc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cn1,0,0.6221592,1368 -265617,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCCN1CCOCC1,0,0.122353345,21472 -265642,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,0,0.30700564,9024 -265644,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.35426795,6964 -265653,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1,0,0.11176141,22077 -265674,Cc1cccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1,0,0.14290191,20155 -265676,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1,0,0.16428104,18660 -265680,COc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.17622475,17729 -265683,CC(C)(C)OC(=O)Nc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.17226155,18047 -265689,CCC(C(=O)N(C(C)C)C(C)C)c1ccccc1,0,0.22613382,14011 -265697,CC(=O)N1c2ccccc2[C@H](C)[C@H]1C,0,0.2982796,9500 -265703,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.16982494,18219 -265721,COc1ccc2ccn(C)c2c1,0,0.21414395,14888 -265728,CN1C2Cc3c(n(C)c4ccccc34)C1CC=C2CO,0,0.28229526,10365 -265741,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.30979145,8886 -265793,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.23218814,13594 -265814,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.33043635,7925 -265829,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1,0,0.29784307,9525 -265836,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccon1,0,0.30175972,9294 -265857,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.13692774,20541 -265883,CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1,0,0.33829543,7605 -265886,CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.2763267,10707 -265891,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1,0,0.3553443,6918 -265901,Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.27464184,10810 -265909,COC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)OC,0,0.31369928,8699 -265915,O=S(=O)(N(Cc1ccccc1)[C@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@H](CO)Cc1ccccc1,0,0.44020304,4333 -265920,COC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H](CC(C)C)C(=O)OC,0,0.22384353,14179 -265922,COC(=O)[C@@H](CC(C)C)NS(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.2548714,12056 -265925,CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C,0,0.21263935,14986 -265932,Cc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.27464184,10811 -265935,Cc1cc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)ccc1[N+](=O)[O-],0,0.42204827,4787 -265938,CCOc1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1,0,0.27826184,10596 -265949,C=CCN1c2ccccc2C(=O)CS1(=O)=O,0,0.16849545,18329 -265967,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1Br,0,0.27292114,10906 -265968,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.23005763,13735 -265971,COc1ccc(SC[C@H](C)CN2CC[C@H](C)CCC2=O)cc1,0,0.123813674,21389 -265980,COc1ccc(SC[C@H](C)CN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)cc1,0,0.08012359,23304 -265985,CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21,0,0.26464894,11408 -265995,CCCCCCCN(c1ccccc1)[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.17674065,17698 -266002,O=C1CC[C@@H]2CC3(C[C@@H]4CCN1[C@H]24)Nc1ccccc1NC3=NC1CCCCC1,0,0.30376777,9183 -266025,CC(=O)Nc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1,0,0.11739664,21731 -266033,CC(=O)Nc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1,0,0.13080841,20960 -266036,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,0,0.21125835,15083 -266046,CCOc1ccccc1N,0,0.29351482,9756 -266059,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.46399918,3782 -266072,O=S(=O)(O)C1CCNCC1,0,0.22695738,13953 -266092,COc1ccccc1-c1ccc(Nc2cccc(C(C)=O)c2)nn1,0,0.4327253,4509 -266116,Cc1ccccc1-c1nc2cc(N)ccc2o1,0,0.58386153,1786 -266117,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccco1,0,0.286537,10134 -266118,O=C(O)c1ccc2noc(-c3ccccc3)c2c1,0,0.30784392,8987 -266140,CCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,0,0.36868477,6440 -266146,CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,0,0.61216986,1495 -266153,CC1CCCN(c2ccc(C(=O)NCC3CCCO3)cn2)C1,0,0.22096878,14379 -266156,Cc1nc(N2CCCC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.11429982,21924 -266171,CCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21299975,14963 -266200,CCOC(=O)C1CCN(C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.19708677,16179 -266217,Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c3ccccc32)cc1,0,0.4414556,4305 -266237,O=C(CCn1c(=O)oc2ccccc21)Nc1ccccc1,0,0.16872138,18316 -266241,CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12,0,0.44457164,4221 -266257,CCC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.13090457,20948 -266259,COc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl,0,0.1751217,17803 -266269,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.07839649,23356 -266275,Cc1ccc(Cn2c(SCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.070976354,23515 -266286,COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccccc3)cc2c1,0,0.29882237,9469 -266319,CCC1(C)CC(=O)N(c2ccc(C(=O)O)c(O)c2)C1=O,0,0.12760879,21171 -266320,CCOC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(F)cc1,0,0.19773471,16135 -266332,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC,0,0.30302465,9229 -266368,O=C(NCCC1=CCCCC1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.15014407,19674 -266412,CCCN1C2CCCC1CC(NC(=O)c1ccccc1F)C2,0,0.21477218,14834 -266418,CC(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl,0,0.14216658,20202 -266435,COc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1OC,0,0.4326539,4512 -266472,CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1,0,0.2330097,13538 -266528,Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1,0,0.2175606,14628 -266545,Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)CCc1ccccc1,0,0.3030769,9224 -266575,CC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.2704985,11057 -266610,O=C(NCc1cccs1)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1,0,0.08600934,23142 -266642,COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2F)c1,0,0.1974071,16162 -266669,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,0,0.29076472,9890 -266678,CCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.22596844,14024 -266695,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1,0,0.26640603,11298 -266699,Cc1cc(=O)n(CC=C(Cl)Cl)c2ccccc12,0,0.4392165,4355 -266709,CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OCC)cc2)n1,0,0.27416903,10832 -266712,COC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.20696591,15448 -266715,Cc1ccc(C)n1-c1ccncc1,0,0.2636957,11477 -266717,COC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.22105077,14373 -266718,Cn1c(SCC(=O)N2CCCCC2)nc2cccnc21,0,0.2116997,15050 -266735,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.26689458,11271 -266771,COc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1,0,0.38039717,6030 -266774,Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1,0,0.12976891,21023 -266775,COc1cccc(-c2nnc(SCCC(=O)O)n2C)c1,0,0.13964687,20356 -266787,CC1CCCCN1C(=O)Nc1cccc(Cl)c1,0,0.1717419,18089 -266795,COC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.28554812,10188 -266811,CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C,0,0.24460086,12705 -266823,COc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.19355543,16437 -266835,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3Br)nc2n1,0,0.42335165,4745 -266838,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.16328149,18724 -266845,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.22520946,14072 -266851,COc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.12413385,21371 -266856,N#Cc1ccc2ccn(CC(=O)NC3CCCCC3)c2c1,0,0.20410344,15662 -266874,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.1331368,20794 -266875,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(CO)nc2ccccc21,0,0.36645862,6525 -266897,CCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.085994445,23143 -266918,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.24618448,12610 -266940,COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1,0,0.56740206,1986 -266943,CCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1CC,0,0.15728033,19143 -266950,CC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.3404937,7506 -266957,CC1=C(C(N)=O)C(c2ccc(Cl)cc2)NC(=O)N1,0,0.36962786,6408 -266958,CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.45309514,4040 -266962,O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1,0,0.26315382,11521 -266971,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1,0,0.241079,12943 -266979,CCCCCCc1nc2ccccc2c(=O)n1N,0,0.30642366,9046 -267008,c1ccc2c(-n3cnnn3)cccc2c1,0,0.23590145,13333 -267025,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.121692434,21508 -267028,Cc1ccc(N2CC(C(=O)Nc3nnc(C(C)C)s3)CC2=O)cc1,0,0.2109027,15116 -267035,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)cc1,0,0.13383316,20742 -267054,Cc1ccc(Cn2cccc(NC(=O)c3ccco3)c2=O)cc1,0,0.3606294,6720 -267057,CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N,0,0.4172319,4912 -267114,COc1ccc(-n2nnnc2SCC(=O)NCc2ccco2)cc1OC,0,0.25673357,11921 -267129,Cc1nn(C)cc1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.087812155,23081 -267131,Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.4388752,4366 -267138,CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12,0,0.18329018,17207 -267142,CCC(OC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.15559638,19258 -267162,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.32728717,8051 -267171,CCCCc1nc2ccccc2c(C(=O)O)c1C,0,0.25231716,12210 -267175,CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N,0,0.15080544,19619 -267181,COc1cccc(OCC(O)CO)c1,0,0.22747642,13916 -267193,CCc1cccc(CC)c1NC(=O)CSc1nnc(C(C)C)n1CC,0,0.16877459,18310 -267224,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1,0,0.0976874,22728 -267246,O=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.21478261,14832 -267273,O=C(Nc1nncs1)C1c2ccccc2Oc2ccccc21,0,0.45574182,3982 -267278,COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)C1,0,0.11362568,21960 -267295,C/C=C/Cn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.40695068,5175 -267305,CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.19573544,16284 -267317,CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1,0,0.13953911,20365 -267328,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2Cc1ccc(F)cc1,0,0.29832664,9499 -267357,O=C(O)CSc1ncn[nH]1,0,0.076860905,23391 -267358,COc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.082653835,23231 -267371,CCOc1ccccc1N1CCN(CC(=O)Nc2nnc(CC)s2)CC1,0,0.1850129,17075 -267395,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C,0,0.22935802,13781 -267397,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2F)cc1,0,0.22619583,14006 -267403,Cc1ccc(C(=O)C(C)OC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.19061972,16670 -267406,CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O,0,0.13381569,20744 -267409,NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.2098311,15228 -267413,COC(=O)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.17257854,18016 -267419,c1ccc(-c2noc(C3CCCCC3)n2)nc1,0,0.2002197,15956 -267436,CCOc1cc(C)nc(NCCc2ccc(OC)c(OC)c2)n1,0,0.46562874,3748 -267453,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1Cl,0,0.34477127,7330 -267460,O=C(O)c1cc(-c2ccccc2Cl)n[nH]1,0,0.1440192,20077 -267471,COc1ccc(-n2nnnc2SCC(=O)Nc2nnc(C)s2)cc1OC,0,0.28963414,9955 -267510,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.11661878,21777 -267515,CC1CCN(c2ncccc2C(=O)O)CC1,0,0.110299185,22151 -267523,CCOC(=O)CSc1nnc(C)n1N,0,0.1674501,18413 -267526,COc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3OC)CC2)c1,0,0.13023154,20997 -267534,Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1,0,0.29896843,9457 -267540,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(N(C)C)cc1,0,0.49060825,3247 -267541,CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.09853006,22689 -267543,CCCn1ncc(C(=O)O)c1C,0,0.19886115,16064 -267553,Cc1ccnc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,0,0.2047928,15619 -267592,Cc1ccccc1-c1n[nH]c(=S)o1,0,0.2934129,9763 -267636,CCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1,0,0.37861452,6091 -267652,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.22041063,14422 -267668,Cc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1,0,0.11302014,21997 -267674,CC(C(=O)NCc1ccccc1)N1C(=O)CN(C)C(=O)c2ccccc21,0,0.19203115,16564 -267681,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1,0,0.46772757,3702 -267685,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl,0,0.45204315,4059 -267691,Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.09662193,22775 -267693,C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3706296,6376 -267696,CCC(=O)Nc1nc2cc(OC)ccc2s1,0,0.37140632,6341 -267697,c1ccc(Cn2nnc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1,0,0.1310271,20938 -267702,Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.21585244,14759 -267708,CC(C)C(c1nnnn1C(C)(C)C)N1CCN(c2cccc(Cl)c2)CC1,0,0.2681767,11206 -267710,Cc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.19469365,16351 -267747,O=C(O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.109095715,22220 -267796,CC(=O)Nc1ccccc1-c1ccc(C)o1,0,0.39916205,5417 -267810,Cn1c(=O)c2c(nc(SCC(=O)NCC3CCCO3)n2C)n(C)c1=O,0,0.078448564,23354 -267837,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(O)(c2cccnc2)C3)c1,0,0.12808041,21143 -267850,N#CCCCCN1c2cccc3cccc(c23)S1(=O)=O,0,0.35021162,7112 -267866,CCn1c(COc2ccccc2C)nnc1SCC(=O)OC,0,0.08164318,23256 -267867,CCCCCOC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.18564266,17019 -267877,COCCNC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl,0,0.13221735,20871 -267878,CCNCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.1281436,21134 -267889,O=C(O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.28358772,10297 -267905,CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21754745,14631 -267934,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1,0,0.1504116,19649 -267953,CCCOC(=O)CCn1c(=S)oc2ccccc21,0,0.18899786,16776 -267958,COc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.13717204,20527 -267960,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1,0,0.21668653,14689 -267964,Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.21921882,14517 -267980,CCOC(=O)NC1CCS(=O)(=O)C1,0,0.21471596,14838 -267989,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCC1,0,0.19576897,16281 -267995,Cc1cc(=O)n2[nH]c(-c3ccc(F)cc3)cc2n1,0,0.41877744,4871 -268002,CCOc1ccc(OCC)c(NC(=O)C2CCCN(c3ncccn3)C2)c1,0,0.21588106,14756 -268034,Cn1nnnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.17422207,17883 -268058,O=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1,0,0.12620519,21247 -268128,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1,0,0.11455042,21913 -268136,CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.15073685,19625 -268138,O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.278268,10595 -268146,CCOc1ccc(-c2nn[nH]n2)cc1,0,0.16617207,18516 -268149,Cc1ccc(CC(C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1,0,0.21922173,14516 -268157,CC1=C(C(=O)OC(C)C)C(C)NC(=O)N1,0,0.15650074,19198 -268163,CCN(CC)C(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,0,0.23515381,13394 -268170,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.38652515,5827 -268193,COc1ccccc1C(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1,0,0.15315996,19465 -268205,CCOC(=O)COc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.29763463,9542 -268242,COc1cccc(NC(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)c1,0,0.25025013,12334 -268248,CN(C)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.19642068,16236 -268257,O=C(NCc1ccc(Cl)cc1)c1ccc(COCC(F)(F)F)o1,0,0.25226966,12215 -268271,CC(=O)c1cccc(NC(=O)NCCS(C)=O)c1,0,0.12047787,21569 -268276,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCOc1ccccc1,0,0.31284025,8739 -268305,O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1,0,0.32087022,8335 -268325,CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1,0,0.28784668,10054 -268337,CCOC(=O)CC12CN3CN(C1)CC(CC(=O)OCC)(C3)C2=O,0,0.18443526,17118 -268343,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1C,0,0.076493785,23401 -268358,CN(C(=O)c1cc2sccc2n1C)C1CCCCC1,0,0.2931668,9774 -268381,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.23581435,13339 -268415,Cc1ccccc1C1=NCC(=O)N(CC(=O)NCc2ccco2)c2sc3c(c21)CCCC3,0,0.47023675,3645 -268423,Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1486959,19788 -268431,Cc1nn(C)cc1CNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F,0,0.11547781,21865 -268442,Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12,0,0.49991158,3085 -268443,CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1,0,0.09533139,22822 -268474,CCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.32269242,8258 -268480,COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1,0,0.37291598,6282 -268491,COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC,0,0.20527977,15581 -268514,O=C(O)CCCN1C(=O)NC2NC(=O)NC21,0,0.11871802,21655 -268524,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.22330189,14209 -268532,c1ccc2oc(N3CCNCC3)nc2c1,0,0.26931915,11123 -268564,CCOCCOCN(C#N)c1nc(OC)nc(N(C)C)n1,0,0.20487343,15614 -268568,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.12823705,21124 -268578,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.21891472,14543 -268581,CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.30032206,9370 -268585,Cc1nnc(SCc2ccccc2)n1N,0,0.1661429,18519 -268586,COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21,1,0.92956,34 -268590,CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1,0,0.18542984,17041 -268591,CCC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.15195468,19544 -268610,CCOc1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.20914419,15277 -268617,CN(C)c1nc(OCCOC(=O)c2ccccc2)nc(N(C)C)n1,0,0.3018941,9285 -268618,N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1,0,0.44957533,4110 -268629,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.32184017,8295 -268702,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.1766734,17701 -268703,CCC(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.26348814,11496 -268738,O=S(=O)(c1ccc(-c2nnc(SCc3ccccc3)o2)cc1)N1CCCC1,0,0.1791132,17508 -268745,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)N2CCOCC2)CC1,0,0.1777887,17595 -268770,COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.19457176,16362 -268773,O=C(Oc1cccc2cccnc12)c1ccc(Br)o1,0,0.532462,2535 -268780,C=C(C)Cn1c(NCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.35495922,6936 -268788,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.16912672,18277 -268803,Cc1ccc2cc(C)c(NCCO)nc2c1,0,0.4728084,3589 -268810,CN(C(=O)C1CCCO1)c1nnc(-c2ccncc2)s1,0,0.21152723,15055 -268813,Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12,1,0.7753919,349 -268814,COc1ccccc1N1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1,0,0.21884301,14546 -268817,Cc1cc2ncn(CC(O)COc3cccc(C(=O)O)c3)c2cc1C,0,0.17157844,18098 -268848,Nc1nsnc1C(=O)NCCO,0,0.2904821,9907 -268862,CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1OCC,0,0.29457512,9695 -268868,COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC,0,0.7010357,740 -268883,O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.17228933,18043 -268897,CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N(C)C,0,0.28468895,10244 -268940,Cn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.23840028,13138 -268950,CCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.17461188,17860 -268967,COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC,0,0.7064268,702 -268969,COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1,0,0.6856884,841 -268983,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.17399171,17898 -269006,Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)N3CCOCC3)cc2c1,0,0.23843715,13134 -269016,CCOc1ccccc1NC(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1,0,0.47528213,3542 -269028,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(C)c2)c1,0,0.16812886,18354 -269083,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1cccc(Cl)c1,0,0.41668883,4929 -269086,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,0,0.19770867,16140 -269101,CCOc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.107268445,22314 -269116,CCCN1C2CCCC1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2,0,0.27561527,10750 -269132,Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1,0,0.23338065,13506 -269139,COc1ccc(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)cc1,0,0.31551385,8595 -269145,Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C,0,0.34955928,7135 -269149,CCN(CCO)Cc1cn[nH]c1-c1ccc(C)c(C)c1,0,0.48813114,3301 -269155,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1,0,0.29035792,9917 -269185,CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.14945367,19728 -269213,Cc1ccc(-c2nnc(CSc3nnc(C)s3)o2)cc1,0,0.20750515,15415 -269248,CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.29541808,9654 -269270,CCOc1cc(NC(=O)C2CCCO2)c(OCC)cc1NC(C)=O,0,0.19933757,16026 -269274,Cc1ccnc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1,0,0.30862495,8950 -269312,CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C,0,0.39359432,5606 -269324,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.12104902,21538 -269339,Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12,0,0.23242928,13580 -269361,CC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC(C)O1,0,0.18207383,17286 -269409,Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1,1,0.828692,174 -269424,O=C(NCCCO)c1ccc2[nH]c3ccccc3c2c1,0,0.31290787,8734 -269440,Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.14204098,20215 -269474,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1,0,0.31886327,8436 -269487,COc1ccc2sc(C)nc2c1NC(C)=O,0,0.42381355,4727 -269497,Cc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1,0,0.39912316,5421 -269507,Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)c1,0,0.21059358,15153 -269509,C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33132887,7896 -269522,O=C(COC(=O)c1ccco1)NCC1CCCO1,0,0.06242689,23656 -269532,CCn1nnnc1SCC(=O)N1CCOCC1,0,0.07749776,23383 -269536,COc1ccc(N2C(=O)C(Cl)=C(N3CCCC3)C2=O)cc1,0,0.41719598,4914 -269539,Nc1nnc(-c2ccncc2)s1,0,0.19801514,16116 -269544,Cc1cccc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.17567489,17767 -269553,COc1ccc(Cn2nnnc2C(C(C)C)N(Cc2ccco2)Cc2cccs2)cc1,0,0.4024438,5315 -269571,CCCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.20784616,15388 -269573,CN(C)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.104487985,22440 -269580,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.124956354,21329 -269588,CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC,0,0.284724,10240 -269589,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.13796002,20470 -269604,Cc1cc(C)c2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1,0,0.3233786,8231 -269605,COc1cc(NC(=O)c2cc3sccc3n2C)cc(OC)c1,0,0.5123717,2876 -269606,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCCC1,0,0.103299454,22493 -269654,Cn1c(=O)n(C)c2cc(NC(=O)C(F)(F)F)ccc21,0,0.14665869,19924 -269689,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.14286749,20157 -269698,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.25933892,11762 -269719,COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N(C)C)cc1,0,0.3898953,5706 -269721,CC(C(=O)O)N1C(=O)CSC1=S,0,0.05885479,23705 -269744,CCOC(=O)c1ccc(N2C(=O)CC(SCC(N)C(=O)OCC)C2=O)cc1,0,0.2434017,12778 -269790,CCc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)cc1,0,0.25377047,12108 -269791,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.13274522,20828 -269793,CCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1,0,0.34562838,7290 -269805,CCCC(=O)Nc1ccc(NC(=O)C2CC2)cn1,0,0.15673852,19183 -269806,O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.3045714,9146 -269829,Cc1ccc2[nH]c(=O)c(-c3nc4cc(C)ccn4c3NCc3ccco3)cc2c1,0,0.7547132,432 -269838,CC(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21,0,0.38256958,5947 -269839,COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)NCc3ccccc3)cc2c1,0,0.20385303,15684 -269852,COc1ccc2c(c1)c1nnc(SC)nc1n2C,0,0.37210345,6312 -269868,CCOc1cc(-c2nc3cc(C)ccn3c2NCC2CCCO2)ccc1O,0,0.62234527,1366 -269890,O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2,0,0.30697578,9026 -269891,CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1,0,0.36699104,6505 -269900,C=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.3409343,7492 -269916,COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1,0,0.28185362,10391 -269924,O=C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.38180643,5976 -269938,Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1,0,0.36448994,6587 -269942,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1)c1ccco1,0,0.16013601,18940 -269962,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1,0,0.17157497,18099 -269963,CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)cc2c1,0,0.3734243,6259 -269966,Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12,0,0.29984677,9402 -269969,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)c(OC)cc1NC(C)=O,0,0.10832029,22256 -269976,COc1ccccc1N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.659045,1040 -270016,CCOc1ccc(OCC)c(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.44500837,4207 -270021,Cn1c(COc2ccccc2)nnc1SCCN1CCOCC1,0,0.1479531,19840 -270045,Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.15979823,18971 -270048,COc1ccccc1-c1c(C)c(C)nc(N)c1C#N,0,0.7230629,594 -270052,CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.112486295,22026 -270073,CCOc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1,0,0.20065004,15913 -270107,Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C,0,0.26423824,11443 -270140,COc1ccc(N2C(=O)C(Cl)=C(N(CCO)Cc3ccccc3)C2=O)cc1,0,0.28179556,10395 -270141,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)nc2)c1,0,0.36455673,6584 -270155,CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC,0,0.30493954,9129 -270162,OCC#Cc1cnc2ccccc2c1,0,0.21048038,15165 -270195,Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1,0,0.20635544,15488 -270217,COc1ccc(CCNC(=O)CSc2nncn2N)cc1OC,0,0.061745666,23666 -270225,COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O,0,0.5581872,2135 -270228,CC1Oc2ccccc2N(CC(=O)NCCc2ccccc2)C1=O,0,0.05260933,23753 -270231,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,0,0.1541099,19390 -270232,COCCNC(=O)C(c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.1215605,21514 -270255,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.24866575,12441 -270296,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NC2CCCCC2)c1,0,0.09125155,22971 -270324,Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2,0,0.21002974,15212 -270330,COC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.21921103,14518 -270340,CC(C)(C)c1ccc2c(c1)OCC(C(=O)O)O2,0,0.18647557,16961 -270355,Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccs1,0,0.7010728,738 -270394,O=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.22166108,14330 -270418,Cc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.35997453,6744 -270421,CNc1nc(-c2ccc(Cl)cc2)cs1,0,0.3443652,7351 -270440,CCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.065402426,23617 -270448,CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)cc1N,0,0.3084283,8958 -270451,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2)cc1OC,0,0.28801468,10042 -270460,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21,0,0.0849043,23169 -270461,Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1Cc1ccccc1,0,0.25899222,11780 -270462,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1OC,0,0.13203026,20883 -270499,O=C(O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1,0,0.12736078,21184 -270501,COC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1,0,0.20756783,15410 -270505,COCCn1nnnc1SCC(=O)N1CCCCC1,0,0.064660616,23624 -270512,CCn1c(SCC(=O)O)nnc1C1CCCCC1,0,0.09178716,22954 -270515,COC(=O)c1ccccc1NC(=O)c1ccccc1OC,0,0.32111526,8321 -270541,COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.2703602,11063 -270582,CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,0,0.59200275,1695 -270596,CC(C)(C#N)Nn1cnnc1,0,0.3412859,7470 -270617,Clc1ccc2oc(-c3ccccn3)nc2c1,0,0.5365805,2455 -270639,CCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.15276067,19496 -270645,CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.15580852,19243 -270662,COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.21583189,14761 -270665,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccccc1,0,0.076335505,23408 -270680,O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.07577046,23415 -270682,CCOc1ccc2nc3c(cc2c1)CN(CCCO)C(=NCCOC)S3,0,0.51675284,2790 -270698,CCC(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1,0,0.26586497,11336 -270712,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.11164279,22085 -270744,O=S(=O)(O)c1nc2ccccc2n1CCOc1ccccc1,0,0.38864124,5740 -270757,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.13794985,20471 -270783,O=C(Nc1ccccc1)C1CCN(c2nccs2)CC1,0,0.25079888,12290 -270819,CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.21118677,15090 -270833,Cc1nc(NC(=O)CSc2ccccc2N)sc1C,0,0.32757238,8041 -270846,COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cc(C)cc(C)c1,0,0.13452023,20696 -270855,COc1ccc(OC)c(NC(=O)c2cc3sccc3n2C)c1,0,0.4899042,3263 -270867,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)CO1,0,0.5252913,2650 -270876,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1)NCc1ccco1,0,0.15392013,19398 -270921,CC(C)CC(c1nnnn1C(C)C)N1CCN(c2cccc(Cl)c2)CC1,0,0.2407493,12965 -270942,CCOc1ccccc1NC(=O)N1CCC(NC(=O)c2cccc(C)c2)CC1,0,0.20426357,15649 -270952,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccco1,0,0.22477636,14103 -270992,O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.15988778,18965 -271001,CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1,0,0.3232978,8236 -271005,COc1ccc(NC(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.2624613,11559 -271070,CCN1CCN(CCNC(=O)c2cn(C(C)c3ccccc3F)nn2)CC1,0,0.16587329,18535 -271091,CCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20821106,15357 -271107,Cc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.16713206,18444 -271129,COc1ccc(OC)c(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c1,0,0.11189279,22069 -271143,COC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2,0,0.10422221,22453 -271163,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1,0,0.2077622,15395 -271170,O=C(OCCCN1CCCCC1)c1ccc(O)cc1,0,0.22584866,14029 -271193,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.15540926,19284 -271215,CCOc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1,0,0.41799295,4892 -271222,CCC(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21,0,0.33848083,7601 -271229,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1Cl,0,0.15212797,19530 -271244,CCCCC(=O)Nc1ccc(NC(=O)c2cccnc2)cn1,0,0.15580605,19244 -271295,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(OC)cc2)ccc1O,0,0.33188334,7873 -271296,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.13084325,20954 -271304,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCc2ccccc21,0,0.22916739,13804 -271309,COc1ccc(-n2nnnc2SCC(=O)c2cccc(OC)c2)cc1,0,0.37719283,6140 -271314,COc1ccc2c(c1)c1nnc(SCC(=O)N3C(C)CCCC3C)nc1n2C,0,0.38118708,6005 -271321,O=C(O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1,0,0.2478759,12487 -271339,CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1,0,0.13243878,20853 -271360,COCC(=O)N(C)c1nnc(-c2cnccn2)s1,0,0.17118102,18132 -271372,CC(O)c1ccc2c(c1)OCCOCCN(C)CCOCCO2,0,0.17731196,17644 -271382,Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.17596842,17745 -271394,COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.16648757,18487 -271416,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)n1,0,0.35602865,6884 -271425,CC(=NCCCn1ccnc1)C1=C(O)c2ccccc2C1=O,0,0.24440542,12722 -271460,CC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1cccc2ccccc12,0,0.31592986,8578 -271470,CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1,1,0.74604297,473 -271489,CCOc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.3143044,8663 -271492,O=C(O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.20730247,15431 -271508,COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.14596933,19975 -271512,COC(=O)C1(CO)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.1391207,20402 -271517,Cc1cc(C(=O)Nc2cccc(O)c2)c(C)o1,0,0.39921814,5415 -271526,N#CCCCCn1c(-c2cncs2)nc2ccccc21,0,0.3952425,5542 -271527,CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.13259724,20842 -271539,Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1C,0,0.16444294,18650 -271558,Nc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O,0,0.1757833,17755 -271574,COc1ccc(OCCCC(=O)Nc2nncs2)cc1,0,0.2594862,11757 -271585,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O,0,0.15000707,19686 -271641,CCOc1ccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.12539585,21304 -271644,CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1,0,0.22526953,14069 -271660,CC(=O)OC1C(OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O,0,0.194644,16358 -271661,O=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1,0,0.057472065,23715 -271683,COc1ccc2nc(C)cc(C(=O)O)c2c1,0,0.21755068,14630 -271693,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1,0,0.13690858,20542 -271695,C=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.1458947,19979 -271708,C/C(=N\O)C(=O)NCCN1CCCCC1,0,0.2653132,11368 -271726,CC(C)Oc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.14240468,20188 -271773,CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.22924323,13795 -271782,O=C1NC(c2ccccc2Cl)Nc2ccccc21,1,0.67811996,897 -271800,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl,0,0.18809253,16843 -271806,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)c(Cl)c1)N2,0,0.29171106,9840 -271816,CCOc1ccc2nc(NC(=O)COC)sc2c1,0,0.33136395,7893 -271843,CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1,0,0.29461798,9691 -271850,CCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1,0,0.050441254,23768 -271857,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C,0,0.36317912,6632 -271861,Cc1cc2cc(OCC(=O)O)ccc2n1C,0,0.23401311,13464 -271872,CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1,0,0.1472897,19883 -271887,COc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.46411657,3780 -271901,C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C,0,0.15028702,19660 -271903,COc1cccc(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c1,0,0.30960894,8903 -271906,COc1cc(C(C#N)N2CCOCC2)ccc1O,0,0.17302796,17976 -271914,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,0,0.19593205,16269 -271915,COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(=O)[nH]c2c1,0,0.3477992,7205 -271919,COc1ccc(C2(O)CCN(CC(=O)Nc3nccs3)CC2)c(OC)c1,0,0.28294945,10332 -271938,COC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.14865237,19792 -271939,COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.1764022,17720 -271942,CCOC(=O)c1cc(C(C)(C)C)oc1CN,0,0.20524038,15582 -271943,CCOC(=O)c1c(NC(=O)CNCCO)sc(C)c1C,0,0.24230005,12869 -271945,COc1ccc(C(O)CNc2ccc(C)cc2)cc1,0,0.3926525,5640 -271960,CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1,0,0.21008958,15205 -271961,COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3Cc3ccco3)CC2)cc1,0,0.3657271,6552 -271968,CCC(=O)Nc1nnc(CSCc2ccccc2)s1,0,0.15652883,19194 -272024,O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccccc2)s1,0,0.29037333,9914 -272026,C=CCn1c(Sc2nncn2C)nc2c1c(=O)[nH]c(=O)n2C,0,0.30149552,9310 -272033,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)CC(C)C)C4)nc32)c1,0,0.08892984,23041 -272082,CCOCc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.1328579,20818 -272083,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21,0,0.30875826,8942 -272088,CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1OCC,0,0.17843707,17555 -272093,COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC,0,0.5127399,2869 -272133,CCCS(=O)(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.27211717,10969 -272145,CS(=O)(=O)Cc1nc2ccccc2oc1=O,0,0.1966359,16219 -272146,Cc1nnc(SCc2ccc(CC(=O)O)cc2)o1,0,0.13341671,20776 -272148,CCCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1,0,0.28195363,10386 -272150,CC(C)C(c1nnnn1C1CCCC1)N1CCc2ccccc21,0,0.14224221,20194 -272152,Cc1ccccc1N1C(=O)N(c2cccc(C(F)(F)F)c2)C2CS(=O)(=O)CC21,0,0.42421624,4710 -272181,COc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1,0,0.113737494,21957 -272204,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.24027556,12999 -272259,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1,0,0.209777,15229 -272261,NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2ccccc2)C1=O,0,0.13788532,20474 -272274,CCOCCCNC(=O)c1c(-c2ccccc2)noc1C,0,0.26655343,11290 -272291,CC1CCCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)C1,0,0.07922309,23328 -272295,ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F,0,0.46300974,3802 -272299,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10354956,22481 -272307,Cc1c(C#N)c2ccccc2n1CC(=O)O,0,0.2482728,12469 -272328,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1,0,0.3082429,8965 -272338,CCC1Oc2ccccc2N(CC(=O)Nc2ccccc2OC)C1=O,0,0.15130499,19584 -272357,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1,0,0.25228396,12213 -272371,COC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1,0,0.2544564,12080 -272389,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.25580359,11991 -272408,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C,0,0.22134712,14356 -272420,Cc1ccc(NC(=O)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1,0,0.11195141,22064 -272428,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]1,0,0.1525513,19508 -272429,Cc1ccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)cc1,0,0.20056309,15922 -272436,COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C(C)C,0,0.23801228,13172 -272439,CCOC(=O)Cc1csc(NC(=O)CSc2nc3cccnc3n2CC)n1,0,0.16408415,18672 -272442,O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.074568965,23437 -272466,Cc1cc(C)nc(SCCC(=O)N(C)C)n1,0,0.23117004,13660 -272490,CN1CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.15259095,19505 -272516,COC(=O)N(C)c1nc2ccccc2s1,0,0.27959517,10514 -272519,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3ccccc3)CC2)cc1,0,0.20970275,15238 -272539,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.14050564,20312 -272541,C=CCNC(=O)CN1CCC(O)(c2ccc(F)cc2)CC1,0,0.26236093,11564 -272562,CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1C(C)C,0,0.15660584,19192 -272583,Cn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,0,0.13100338,20939 -272585,Cc1nc(NCCN2CCOCC2)c2nnn(Cc3c(F)cccc3Cl)c2n1,0,0.24161895,12907 -272586,CCn1c(COc2ccccc2C)nnc1SCC(=O)O,0,0.07137363,23507 -272589,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1,0,0.19428596,16380 -272598,NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.1161116,21825 -272604,CCCc1cc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1,0,0.17571943,17761 -272613,CCC(=O)N(CCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.3701002,6397 -272621,O=C(O)c1cccc(S(=O)(=O)N2CCSCC2)c1,0,0.06576204,23609 -272628,O=C(NCc1ccccc1F)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.1281025,21139 -272638,COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1,0,0.17255755,18018 -272639,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1,0,0.12792796,21155 -272654,COc1cccc(NC(=O)CSc2nncn2N)c1,0,0.14493003,20025 -272661,Cc1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1,0,0.21374293,14914 -272675,CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)Nc3ccccc3OC)cc2c1,0,0.40917358,5111 -272689,COc1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.099442884,22646 -272711,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1,0,0.2622629,11572 -272721,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)c1,0,0.13036364,20984 -272730,COc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC,0,0.2709307,11029 -272734,CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O,0,0.18816765,16834 -272770,COc1ccc(Cn2nnnc2C(C(C)C)N2CCN(c3ccccc3OC)CC2)cc1,0,0.46661726,3731 -272779,Cc1ccc2nc(C(O)C(O)c3nc4ccc(C)cc4[nH]3)[nH]c2c1,0,0.8358274,160 -272785,CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)CC1,0,0.10347978,22485 -272789,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(OC(C)C)c1,0,0.2977118,9538 -272814,COc1ccc(NC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)cc1,0,0.33625525,7687 -272827,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1,0,0.26326835,11510 -272834,COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1,0,0.16183724,18826 -272850,CC(=O)Nc1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.13231643,20862 -272871,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1,0,0.34696105,7229 -272872,CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1,0,0.30179116,9291 -272876,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)c1ccccc1,0,0.2162045,14731 -272880,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1,0,0.32199934,8285 -272889,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.32905218,7987 -272895,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.23810299,13168 -272897,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.45670342,3955 -272900,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1,0,0.42771646,4621 -272908,Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1,0,0.2959917,9625 -272910,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)CC1,0,0.23292585,13543 -272912,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1,0,0.26806158,11215 -272918,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)c1ccccc1,0,0.30179614,9290 -272927,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.35751522,6838 -272934,C[C@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1,0,0.35153344,7076 -272948,CCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)CCC)CCC3(C)C=CC([C@@H](C)C(=O)OC)=C(O3)[C@H]2[C@@H]1C,0,0.30562347,9090 -272982,Clc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1,0,0.52396333,2678 -272989,Cc1csc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)c1,0,0.68582165,839 -273015,COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCOC1,0,0.87326145,96 -273028,CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1CC2,0,0.70648104,701 -273039,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1ccccc1Cl,0,0.07382957,23454 -273040,O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,0,0.113865726,21945 -273047,C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1968558,16202 -273057,CCOC(=O)c1cccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)O)C2=O)c1,0,0.33441165,7758 -273071,Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12,0,0.77877444,333 -273087,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.3016395,9302 -273110,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,0,0.33389845,7784 -273111,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21,0,0.4309971,4540 -273144,CC(C)CC(=O)N1CC=CC[C@@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]1Cc1ccccc1,0,0.22006047,14455 -273148,O=C1[C@H](Cc2ccccc2)NCCCC[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1,0,0.37857354,6092 -273156,CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.3946678,5567 -273191,CC(C)(C)NS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.12875739,21089 -273211,Cn1cncc1C#Cc1c(C=O)n(C)c2ccccc12,0,0.69880587,754 -273220,COc1ccc2cc(-c3ccccc3F)ncc2c1,0,0.67454284,920 -273279,O=c1c2ccccc2ccc2ccc(P(=O)(O)O)cc12,0,0.626417,1330 -273294,CC(=O)NC(c1ccco1)c1cc(Cl)c2ccc(Cl)nc2c1O,0,0.7365803,529 -273297,C=CCn1c2ccccc2c(=O)c2cc(C#Cc3cc(OC)cc(OC)c3)ccc21,1,0.74150026,501 -273302,C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21,0,0.70255995,725 -273311,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1,0,0.2930069,9781 -273321,CCCCNc1ccc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)c(F)c3)c2c1,0,0.7066478,699 -273333,COc1ccccc1-c1oc2ccccc2c1C#CCCCCO,0,0.51481533,2831 -273341,COCc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1,0,0.6143792,1469 -273358,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)cc1,0,0.3538162,6975 -273359,COc1cc(F)cc(-c2ccc3c(c2)c(C#Cc2ccsc2)c(-c2cc(OC)cc(OC)c2)n3C)c1,0,0.28435728,10257 -273360,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3n2C)c1,0,0.28487587,10224 -273362,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)cc4F)ccc3n2C)c1,0,0.3241608,8194 -273372,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5cc[nH]c5c4)cc23)cc1,0,0.37563217,6190 -273378,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5[nH]ccc5c4)cc23)c1,0,0.53570133,2477 -273382,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)c1,0,0.39565125,5522 -273398,COc1cccc(-c2sc3ccc(OC)cc3c2C#CC(C)(C)O)c1,0,0.7970989,262 -273402,COCc1ccc(-c2c(-c3cccc(OC)c3)sc3ccc(OC)cc23)cc1,0,0.81656444,209 -273423,O=C(OCCc1cc2ccccc2c(=O)o1)c1cccc(Br)c1,0,0.5348013,2489 -273424,COc1cc2cc(CCCOC(=O)c3ccc(Br)cc3)oc(=O)c2cc1OC,0,0.5863761,1762 -273443,COc1cc2c(-c3cc(F)cc(F)c3)c(-c3ccsc3)oc(=O)c2cc1OC,0,0.5057499,2983 -273459,COc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(F)cc3)c2cc1OC,0,0.7771967,344 -273475,COc1cccc(-c2ncc3ccccc3c2COC(=O)CCC(=O)O)c1,0,0.38807926,5761 -273489,Fc1ccc2c(-c3cccc(C(F)(F)F)c3)c(-c3ccccc3)ncc2c1,0,0.7940666,277 -273518,Nc1ccc(-c2cc3ccccc3c(=O)n2CCCCCO)cc1,0,0.52931285,2580 -273522,NC1(C#Cc2ccc3oc(=O)c(-n4cc(-c5ccsc5)nn4)cc3c2)CCCCC1,0,0.40528044,5231 -273525,O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1,0,0.31797808,8476 -273538,COc1ccc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc1,0,0.5170043,2785 -273559,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3n2C)c1,0,0.5397324,2403 -273581,CCN(CC)C(=O)c1ncn(Cc2ccccc2)c1C(=O)N(CC)CC,0,0.22369058,14187 -273589,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.2601407,11703 -273593,CN(CCN(C)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.2803885,10469 -273600,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.18718258,16909 -273617,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1nccs1,0,0.31644842,8554 -273662,COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.42242634,4774 -273682,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.15747035,19133 -273699,CCNC(=S)NCC,0,0.38870516,5737 -273715,CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.08623263,23136 -273719,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.103028,22502 -273728,C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.13959143,20361 -273744,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.1954097,16307 -273761,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1,0,0.30614293,9067 -273775,CCCNC(=O)C(Cc1ccc(Br)cc1)NC(=O)c1ccc(C#N)cc1,0,0.18162926,17323 -273780,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.24894103,12420 -273816,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCC/C=C/Cc2ccccc21,0,0.14303102,20140 -273817,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.13001442,21010 -273845,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,0,0.28640434,10141 -273848,O=C(O)c1ccc([N+](=O)[O-])cc1,0,0.15155673,19565 -273855,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.21807237,14590 -273857,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.24177662,12894 -273865,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.26822114,11204 -273884,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)cc1,0,0.22215922,14288 -273911,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.16626692,18509 -273927,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.21051282,15162 -273942,CCC(CO)Oc1cc(NC(=O)c2ccc(F)cc2)c2ncn(C(C)C)c2c1,0,0.5360041,2469 -273945,CCC(CO)Oc1cc(NC(=O)c2cccc(OC)c2)c2ncn(C(C)C)c2c1,0,0.6142237,1471 -273967,CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1,0,0.66368467,1004 -273999,COc1cc(CCCN[C@H](CN)Cc2ccccc2)cc(OC)c1OC,0,0.4716665,3618 -274033,COc1cc(OC)cc(C(=O)Nc2ncn[nH]2)c1,0,0.28991237,9944 -274038,Nc1scc2c(C(=O)O)nn(-c3ccccc3)c(=O)c12,0,0.2189253,14542 -274050,Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312,0,0.63719547,1227 -274062,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,0,0.35566312,6904 -274075,O=C1C=C(c2ccc(C(=O)O)c(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.25427902,12087 -274078,O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.59178215,1700 -274079,O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(F)cc2)C1,0,0.4449989,4208 -274085,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Br)c3)C2)cc1OC,0,0.44917572,4120 -274106,COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3Oc3ccccc3S4)C2)cc1OC,0,0.8569946,121 -274120,COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1OC,0,0.70421475,717 -274122,O=C1C=C(c2cccc3c2Oc2ccccc2S3)C[C@@H](c2ccc(Cl)cc2)C1,0,0.8652351,107 -274125,CSc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,0,0.57384926,1903 -274166,CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccccc4Cl)c2C3=O)c1,0,0.42594922,4668 -274178,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.3664437,6526 -274209,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.12264882,21456 -274220,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC)c(OC)c1)C2,0,0.18610452,16985 -274223,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.2702457,11068 -274225,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.18796046,16851 -274246,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.22207694,14297 -274252,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.1941509,16391 -274254,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.15890023,19032 -274297,CC(=O)c1nccs1,0,0.29922733,9438 -274312,Cc1cccc(C#N)c1,0,0.25721136,11883 -274318,NC(=O)c1ccccc1[N+](=O)[O-],0,0.32953012,7966 -274349,CCNc1cc(O)ccc1C,0,0.13990323,20343 -274351,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,0,0.56151897,2083 -274359,ClCCOCCCl,0,0.64786375,1143 -274411,O=C1C=C(c2cccc(O)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.35883597,6792 -274414,CSc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1,0,0.50870454,2930 -274418,Cc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.65513897,1087 -274421,Cn1ccc2ccc(C3=CC(=O)C[C@H](c4ccc(F)cc4)C3)cc21,0,0.44226205,4283 -274423,COc1ccc(C)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.65725815,1064 -274440,COc1ccc([C@H]2CC(=O)C=C(c3ccc4c(c3)OCCO4)C2)cc1,0,0.65936196,1038 -274462,CCOc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.49587944,3155 -274467,C=Cc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.6879682,823 -274495,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.16903013,18286 -274497,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1,0,0.25283712,12170 -274513,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.35210162,7045 -274531,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccc(F)cc1,0,0.4096008,5105 -274583,C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.5527451,2219 -274596,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.21587336,14757 -274618,COCCCNC(=O)Cn1ccc(N)nc1=O,0,0.10411194,22459 -274635,CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C(=O)O)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12,0,0.36996216,6400 -274645,CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2,0,0.1787214,17542 -274649,COc1ccc([C@H]2Cc3cc(O)cc(O)c3C(=O)O2)cc1O,0,0.4150415,4970 -274690,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,0,0.52438855,2668 -274696,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@@H]1O,0,0.5169736,2788 -274711,C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C,0,0.26429048,11439 -274721,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.48951557,3272 -274731,CC(C)(O)C1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)CC2[C@@]4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4O[C@@H]4OCC(O)C(O)C4O)C[C@]23C)O1,0,0.6000232,1620 -274740,Nc1nnc(-c2ccccc2Cl)s1,0,0.2863846,10143 -274758,COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12,0,0.59210193,1693 -274768,Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1,0,0.3871448,5803 -274777,CCOC(=O)CN(C(=O)CN1CCOCC1)c1ccc(Br)cc1,0,0.14310318,20130 -274778,CCS(=O)(=O)Nc1cccc(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.24539098,12657 -274793,CCOc1ccccc1-n1c(SCC(N)=O)nc2ccccc2c1=O,0,0.19249803,16525 -274803,CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1,0,0.16780217,18374 -274827,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccnc1,0,0.1562619,19218 -274861,Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12,0,0.40373483,5270 -274865,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(F)cc1,0,0.17443933,17871 -274873,COc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.15941395,18996 -274880,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1,0,0.42638394,4656 -274882,CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1,0,0.25951704,11752 -274889,COc1ccc(Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1,0,0.3302958,7932 -274899,CC(C)c1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.3946564,5569 -274900,Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O,0,0.20045254,15930 -274907,O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1,0,0.6384774,1219 -274914,CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.19522211,16317 -274922,COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.22467789,14111 -274942,COCCCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccco1,0,0.17166086,18093 -274956,CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.3980213,5459 -274984,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.1252776,21311 -275024,CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.19579197,16278 -275051,COCCn1nnnc1C(c1ccccc1OC)N1CCc2ccccc2C1,0,0.50550216,2992 -275059,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.2812185,10423 -275086,O=CN(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.3536439,6982 -275088,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1,0,0.44959918,4109 -275094,CCNc1cccc2c1C(=O)N(C)C2=O,0,0.3649893,6567 -275108,CCC/C(C#Cc1cc(OC)cc(OC)c1)=C1/c2ccccc2C(=O)N1c1ccccc1,0,0.67836696,896 -275116,COc1cccc(OC)c1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.6612064,1028 -275124,COc1ccc(-c2sc3ccc(OC)cc3c2-c2ccc(O)cc2)cc1,0,0.8666526,105 -275130,COc1cc(-c2noc(C)c2C(=O)NCc2ccc(C)o2)cc(OC)c1OC,0,0.52011,2732 -275150,c1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1,0,0.6102969,1509 -275159,Fc1ccc2cnc(CCO[C@H]3CCCCO3)cc2c1,0,0.20010825,15968 -275179,Cn1c(-c2ccccc2)c(C#Cc2ccc(N)cc2)c2ccccc21,1,0.7361093,531 -275213,O=c1oc(CCO)cc2ccc(Br)cc12,0,0.4806704,3443 -275215,COC(=O)c1c(-c2ccsc2)sc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12,0,0.7311092,554 -275228,COc1ccc(-c2c(-c3ccccc3)n(C)c3ccccc23)cc1,0,0.73975205,508 -275239,CCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.17685238,17685 -275241,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1,0,0.18158738,17326 -275255,O=C(COC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2,0,0.09484923,22845 -275279,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.24455962,12710 -275296,COc1cccc(CN(C)C(=O)CCC(=O)c2cc(Br)ccc2OC)c1,0,0.13538106,20630 -275297,COc1ccccc1OCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.18486506,17085 -275302,Cc1cc(Br)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c(Br)c1,0,0.065618135,23613 -275307,COc1cccc(OC)c1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.23922032,13071 -275312,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.2047321,15622 -275323,COc1ccc(CNC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1,0,0.17527658,17789 -275340,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccccc1Br,0,0.1812445,17364 -275371,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.15527554,19296 -275381,O=C(OCC(=O)N1CCCCC1)c1cc(=O)[nH]c2ccccc12,0,0.13248423,20849 -275392,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.08952768,23024 -275395,CCOc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.0638207,23636 -275407,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cncc(Br)c1,0,0.20048794,15926 -275412,O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3sccc23)CC1,0,0.25875047,11796 -275423,CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.09115946,22976 -275429,Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1CC1,0,0.3215998,8305 -275430,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1OC,0,0.43709403,4416 -275441,Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)no1,0,0.20569602,15545 -275448,Cc1ccc(F)cc1NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.23046285,13709 -275460,COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1,0,0.24997082,12355 -275473,COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.08368212,23206 -275479,Cc1cc(NC(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)no1,0,0.1572565,19144 -275480,NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.17768088,17610 -275529,CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.15385225,19404 -275550,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc[nH]1,0,0.16871606,18318 -275558,Cc1cccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.20894013,15288 -275561,CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.09165655,22963 -275563,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])o1,1,0.864556,110 -275571,COc1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c([N+](=O)[O-])c1,0,0.052068684,23758 -275599,O=S(=O)(NCCOc1ccccc1F)c1ccc(Cl)cc1F,0,0.21338117,14935 -275660,CC(C)(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.18982759,16724 -275668,CC(=O)c1cccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.11179926,22073 -275682,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.17523053,17794 -275690,CN(Cc1cccc(F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.11638577,21801 -275695,COc1cccc(CNC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.1898804,16716 -275696,Cc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1C,0,0.1392616,20387 -275698,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2ccccc2Br)cc1,0,0.23705354,13247 -275715,CC(C)(C)c1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1,0,0.16612224,18523 -275719,Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCC2)o1,0,0.48693135,3327 -275720,N#CC1(NC(=O)COc2ccc(C(N)=O)cc2)CCCC1,0,0.19611706,16253 -275731,O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccco1,0,0.19377674,16419 -275752,Cc1c(Cl)cnc(NC(=O)CSc2nnnn2C)c1Cl,0,0.29754758,9549 -275753,Cc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.2356171,13355 -275763,Cn1nc(C(=O)NNC(=O)c2ccccc2F)c2ccccc2c1=O,0,0.30432937,9159 -275800,CCCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.14723781,19889 -275804,CC1(C)NC(=O)N(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=O,0,0.21495335,14817 -275836,CSc1ccccc1NC(=O)CN(C)C(=O)COc1ncnc2ccccc12,0,0.32501337,8157 -275840,COc1ccc(CCN2CC(C(=O)Nc3nccs3)CC2=O)cc1OC,0,0.3030261,9228 -275850,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)c(C)o1,0,0.21245988,14994 -275858,CC1CCCC(C)N1C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.073470905,23465 -275871,CC(NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.12732379,21189 -275874,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1OC(F)F,0,0.06821549,23567 -275892,Cn1cccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.17716199,17658 -275896,CCOc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1OC,0,0.20481887,15617 -275899,O=C(Cc1coc2cc(O)ccc12)NNC(=O)c1ccc(Br)s1,0,0.287331,10085 -275908,COc1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OC(F)F,0,0.08367246,23207 -275912,CCOC(=O)c1c(C)[nH]c(C(=O)NCC(c2ccco2)N2CCCCC2)c1C,0,0.22823332,13869 -275915,COc1cc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)ccc1NC(C)=O,0,0.110419326,22144 -275927,CCOc1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1OCC,0,0.045307357,23797 -275928,Cc1nn(CC(=O)NC2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C,0,0.17334276,17950 -275930,CC(=O)c1cc2c(cc1NC(=O)Cn1ccccc1=O)OCO2,0,0.10556907,22387 -275946,O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)N1CCOCC1,0,0.21957424,14488 -275954,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)C1(c2ccccc2)CC1,0,0.16267055,18765 -275990,COc1ccc(C(C)(C)C)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.18553154,17032 -275992,CC(C)CC1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.11229207,22036 -275996,O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.10106462,22581 -276000,Cc1ccccc1SCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.21035543,15176 -276026,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.07522683,23425 -276059,Cc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.13247745,20850 -276072,COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC,0,0.44325837,4256 -276076,CCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1C,0,0.28809765,10038 -276092,CC1CCC(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)CC1,0,0.08396327,23193 -276099,Cc1cccc(OCCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.16761288,18399 -276113,COc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1,0,0.24308634,12804 -276120,O=C(CN1C(=O)NC(c2ccc(F)cc2)C1=O)NC1CCCCC1,0,0.11177893,22076 -276128,CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2c1=O,0,0.40796566,5149 -276131,COc1cc(C(=O)NNC(=O)Cc2cccs2)cc(OC)c1OC,0,0.2722876,10956 -276132,Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.22613348,14012 -276136,CCCn1nc(C(=O)NC2CCCC2)c2ccccc2c1=O,0,0.19293742,16479 -276139,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccco2)cc1,0,0.22952504,13770 -276149,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.24831955,12467 -276155,COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.17776024,17601 -276159,CC1CCCC(C)N1C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.21222489,15007 -276166,Cc1cccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.11052116,22138 -276188,COc1cc2ccccc2cc1C(=O)NC1CCC(C)CC1,0,0.3503224,7108 -276202,Cc1nc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)cc1Cl,0,0.15644935,19203 -276213,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Br)cc2F)c1,1,0.39719155,5488 -276214,CC(=NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OCC(N)=O)cc1,0,0.2249042,14093 -276224,CCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OCC,0,0.25592664,11980 -276236,N#Cc1ccsc1NC(=O)CSc1nncs1,0,0.2168565,14676 -276237,CCN(Cc1ccncc1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.17252192,18022 -276240,Cc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.06310082,23646 -276251,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3F)cc2)CC(C)O1,0,0.21696422,14663 -276253,Cc1cc(C)n2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)nc2n1,0,0.31426135,8664 -276257,O=C(CCCOc1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.24504249,12681 -276258,Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1CC1CCCO1,0,0.1038426,22471 -276271,CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.14602548,19968 -276277,Cc1csc(=O)n1CCC(=O)NCc1ccc(F)cc1,0,0.17558609,17771 -276289,CC1(NC(=O)Cc2c(F)cccc2Cl)CCS(=O)(=O)C1,0,0.18444955,17115 -276295,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccccc2Cl)o1,0,0.2993507,9432 -276315,Cc1ccc(NC(=O)CN2CCCC2c2cccn2C)c(Br)c1,0,0.20908022,15281 -276346,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)ccc12,0,0.14782515,19849 -276353,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccccc3)S2)cc1,0,0.63614225,1235 -276379,Cc1ccc(C(=O)COC(=O)COc2ccccc2O)cc1C,0,0.3291293,7981 -276381,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1,0,0.31320867,8721 -276388,Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)no1,0,0.17263472,18010 -276393,O=C(COc1ccc(F)cc1Br)NCc1nnc2ccccn12,0,0.20859306,15324 -276420,CCC(C)c1ccccc1NC(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.2492016,12409 -276431,O=C(C1CC(=O)N(c2ccccc2F)C1)N1CCOCC1,0,0.08141683,23265 -276432,COCc1c(C(=O)N2CCN(c3ccccc3C)CC2)oc2ccccc12,0,0.3406402,7501 -276434,O=C(NCC(c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12927204,21055 -276460,COc1ccccc1NC(=O)COc1ccc(C(=O)NCC2CCCO2)cc1OC,0,0.09520536,22827 -276469,CCN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1,0,0.14419629,20070 -276481,CC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.23035106,13717 -276503,COc1ccc(NC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.13657257,20561 -276504,COc1ccccc1CNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.14885628,19777 -276544,COc1ccccc1C=NNC(=O)c1ccccc1OCCOc1ccccc1,0,0.5483137,2284 -276566,CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C)c1C,0,0.23693666,13259 -276578,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1OC,0,0.4249867,4690 -276588,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.4568686,3950 -276590,COc1ccc(CCNC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.08629253,23133 -276600,CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.5628395,2059 -276626,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.6546341,1089 -276657,CC(C)CC1NC(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)C1=O,0,0.09804054,22712 -276669,Cc1occc1-c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)o1,0,0.32170615,8302 -276671,COc1ccc(C2=NN(C(=O)CSc3nccn3C)C(c3ccco3)C2)cc1,0,0.5778961,1852 -276675,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C)C3=O)c2C)no1,0,0.09168236,22960 -276677,COc1ccc(NC(=O)CN(C)CC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.23702219,13251 -276679,Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.16325235,18726 -276682,Cc1onc(-c2ccccc2)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.097222425,22748 -276685,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(Cl)c1,0,0.19492474,16333 -276691,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc(Cl)cn1,0,0.124803156,21334 -276703,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.1412198,20269 -276711,COc1cc(C(C)=O)ccc1OCC(=O)NCCCn1nc(C)cc1C,0,0.12993336,21014 -276715,Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-n1cnnn1,0,0.371386,6344 -276717,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1cccs1,0,0.20076367,15896 -276718,Cc1cc(C(=O)NNC(=O)C(C)NS(=O)(=O)c2ccccc2F)c(C)o1,0,0.19830334,16102 -276721,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCS(=O)(=O)C1,0,0.10862726,22244 -276725,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,0,0.49134988,3238 -276729,O=C(OCC(=O)c1ccc[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.09817591,22706 -276740,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(Cl)c1,0,0.18396088,17152 -276743,CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)C1=O,0,0.14781219,19850 -276752,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncnc3sccc23)CC1,0,0.3196231,8404 -276758,O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccccc1C(F)(F)F,0,0.15704674,19164 -276759,O=C(CC1OC(=O)c2ccccc21)Nc1cc(Cl)ccc1N1CCOCC1,0,0.35970172,6756 -276777,O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1F,0,0.2734177,10875 -276784,O=C(NNC(=O)c1ccccc1Br)c1cnccn1,0,0.32315287,8244 -276787,N/C(=N\OCC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1,0,0.30423102,9164 -276794,CCOc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.21387115,14904 -276795,O=C(COC(=O)c1cncc(Br)c1)NCc1cccs1,0,0.16012757,18942 -276805,O=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1,0,0.23927794,13066 -276809,COc1ccc(C(=O)OCC(=O)NCc2cccs2)c(OC)c1OC,0,0.23013516,13732 -276815,COc1ccccc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.12937117,21048 -276818,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1O,0,0.3025061,9254 -276832,Cc1ccccc1NC(=O)CSC(=O)c1ccccc1,0,0.10554152,22390 -276845,COCCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cccs1,0,0.22075303,14393 -276848,CN1CC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O,0,0.06735774,23581 -276863,COc1cccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c1,0,0.10589022,22369 -276890,Cc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)[nH]c2c1,0,0.12739763,21182 -276907,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)n1,0,0.07878435,23343 -276923,CN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.13501929,20662 -276926,O=C(CCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16344641,18715 -276933,O=C(/C=C/c1cccc(F)c1)OCC(=O)c1ccc[nH]1,0,0.27344644,10873 -276934,Cc1ccc(C(=O)NN=CC(=O)c2ccccc2)c(C)c1,0,0.64249784,1191 -276940,CC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,0,0.29106942,9871 -276950,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(F)c1,0,0.09768024,22729 -276963,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1F,0,0.13235427,20858 -276964,CN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)/C=C/c1ccccc1,0,0.43686834,4421 -276976,O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1c(F)cccc1F,0,0.21895762,14538 -276978,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.35426056,6965 -276984,O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccccc1F,0,0.21944395,14501 -276988,CCN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)CC1,0,0.7201825,609 -276991,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC1CC1,0,0.1497511,19707 -276999,CC1(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1(Cl)Cl,0,0.091059975,22979 -277013,Cn1ccnc1SCC(=O)Nc1ccc(SC(F)F)cc1,0,0.24957678,12392 -277014,COCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1Cl,0,0.35480094,6941 -277015,O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1,0,0.15872471,19042 -277028,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1,0,0.22900727,13811 -277029,O=C(COC(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.12634082,21242 -277032,Cc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)cc1,0,0.15098466,19605 -277034,O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NCC1CCCO1,0,0.11966562,21609 -277041,COc1ccc(CNC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.1345025,20698 -277064,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.102789015,22509 -277073,O=C(COC(=O)CNC(=O)c1ccccc1F)NC1CC1,0,0.065495685,23615 -277078,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)C1,0,0.12734918,21187 -277090,CC1CCN(C(=O)c2ncn(C)c2C(=O)N2CCC(C)CC2)CC1,0,0.17387573,17907 -277104,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.17417887,17886 -277109,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.14902872,19767 -277126,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.109340824,22202 -277134,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.114822544,21899 -277153,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.15326679,19459 -277160,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.12844676,21108 -277187,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.039700795,23822 -277190,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.080622345,23292 -277202,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.07775044,23374 -277214,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.15326679,19460 -277218,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.039700795,23823 -277221,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.19254409,16521 -277226,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.28206956,10376 -277231,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.094707236,22851 -277232,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.09323022,22911 -277245,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.13260448,20838 -277252,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)CO1,0,0.2644068,11429 -277258,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.09783935,22719 -277261,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.16675362,18470 -277263,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.13071328,20964 -277266,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.28206956,10377 -277267,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.094707236,22852 -277272,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.07408534,23446 -277285,O=C(C[C@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.14997892,19687 -277325,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.17203239,18064 -277332,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.17203239,18065 -277335,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.08926577,23030 -277340,O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.06039316,23688 -277341,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1,0,0.12954399,21036 -277342,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.09682209,22764 -277350,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.09783935,22720 -277351,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.18517087,17058 -277358,O=C1N[C@@H](c2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.20013618,15965 -277374,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.18517087,17059 -277381,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.15111591,19597 -277383,O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.37147057,6340 -277393,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.14786893,19843 -277396,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.08696386,23112 -277398,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.09296759,22919 -277438,O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.08031947,23299 -277452,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.114822544,21900 -277474,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.06342613,23640 -277479,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.107581235,22300 -277483,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.30845457,8957 -277490,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.62905216,1305 -277526,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.1284176,21110 -277531,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.14369583,20094 -277537,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O,0,0.11828815,21682 -277545,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21,0,0.32081056,8336 -277567,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.2391598,13074 -277575,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.094707236,22853 -277590,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.09776382,22722 -277603,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,1,0.3088376,8939 -277615,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.07868972,23347 -277616,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.09126004,22970 -277624,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.07814152,23363 -277625,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.19383822,16412 -277635,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.08039707,23296 -277680,Cc1ccc2c(c1)C(=O)C(=O)N2c1ccc(Cl)cc1,0,0.72384775,590 -277683,Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1,1,0.8018228,245 -277684,Cc1ccc(Cl)c2c1NC(=O)C2=O,0,0.4154225,4965 -277691,O=C1CC2CCCN2C=C1I,0,0.24242492,12862 -277693,COC(=O)/C=C/C1=CN(Cc2ccccc2)CCC1=O,0,0.39506337,5552 -277697,CON(C)C(=O)/C=C/CCCCNC(=O)OC(C)(C)C,0,0.230836,13681 -277700,CON(C)C(=O)CC1COCCN1C(=O)OC(C)(C)C,0,0.13259828,20841 -277766,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.046625562,23791 -277768,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.08594974,23145 -277770,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.067706585,23576 -277784,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.025819695,23840 -277790,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.048825614,23782 -277814,O=c1cc(-c2ccsc2)oc2ccc(C#CCCO)cc12,0,0.30552125,9097 -277823,COc1ccc(-c2sc3ccc(OC)cc3c2C#Cc2cncn2C)cc1,0,0.8283662,175 -277827,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC2(N)CCCCC2)c1,1,0.8803958,82 -277839,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc4c(c3)OCCO4)c2c1,0,0.84475344,140 -277849,COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCc3ccc(C)o3)c2cc1OC,0,0.5311587,2555 -277873,O=C(NCc1ccc2c(c1)OCO2)c1c(-c2ccccc2)sc2ccccc12,0,0.49716374,3132 -277890,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09295911,22920 -277913,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.08574886,23151 -277941,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.35983065,6752 -277953,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.20181394,15837 -277971,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccccc1,0,0.23640741,13297 -277980,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,0,0.17494123,17823 -277989,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.3426487,7409 -277991,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.094125114,22881 -278002,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.24161442,12908 -278022,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0,0.04409904,23804 -278027,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.21428412,14875 -278045,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C,0,0.1747969,17834 -278089,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.050849285,23765 -278094,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.11214213,22048 -278106,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.16652082,18484 -278111,CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.20482458,15616 -278130,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.11464701,21906 -278155,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.3407277,7497 -278156,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.121921286,21493 -278160,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.0972138,22749 -278184,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09905152,22662 -278196,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.13667375,20553 -278206,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.09350269,22901 -278212,CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13384151,20741 -278218,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.30038312,9363 -278239,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,0,0.29790664,9519 -278240,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.32342115,8228 -278256,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.28664514,10123 -278265,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.1939844,16404 -278274,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.07401238,23449 -278282,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.22630352,13996 -278287,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.065197475,23619 -278299,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.21993217,14462 -278308,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.068413444,23562 -278346,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.17461364,17859 -278365,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.14324233,20114 -278375,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1,0,0.17883028,17532 -278393,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O3)cc1,0,0.11208417,22051 -278409,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.09356044,22899 -278410,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.38890448,5732 -278413,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(OC)cc2)O3)cc1,0,0.09320503,22912 -278426,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.17942855,17490 -278434,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.08612364,23139 -278439,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.30412662,9169 -278449,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,0,0.26036692,11689 -278462,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.19631065,16242 -278464,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.062333893,23659 -278477,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.10174219,22547 -278480,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.18708256,16918 -278484,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.24328746,12790 -278486,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.30951333,8911 -278499,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.23191729,13613 -278501,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.24610035,12614 -278511,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.10444451,22441 -278532,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.31758973,8495 -278542,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3)cc12,0,0.37221214,6306 -278564,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(C(C)O)nc2ccccc21,0,0.4143866,4989 -278568,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.14005145,20332 -278608,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.26915324,11134 -278612,Cc1cc(C)n(CCOc2ccc(Cl)cc2Cl)n1,0,0.38667694,5820 -278633,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1,0,0.42320317,4750 -278654,Cc1ccc(S(=O)(=O)NCc2ccco2)c(C)c1C,0,0.32732844,8050 -278656,CCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11651482,21787 -278658,CCSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1,0,0.19205923,16563 -278672,O=C(CSc1ncn[nH]1)Nc1ccccc1C(=O)O,0,0.053659756,23748 -278680,COc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl,0,0.21333164,14939 -278699,O=C(CN(Cc1ccccc1)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.25339136,12131 -278707,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1O,0,0.30463913,9144 -278727,CCCNC(=O)NCCc1ccncc1,0,0.22917934,13803 -278728,O=C1OC(Nc2ccc(F)cc2F)c2ccccc21,0,0.38649505,5828 -278740,COc1ccc2nc(C)[nH]c(=O)c2c1,0,0.42103565,4811 -278743,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,0,0.36846375,6451 -278749,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0,0.15495138,19325 -278779,Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C#N)cc2c1,0,0.4607241,3852 -278798,Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.45910808,3891 -278805,COc1cc(N)cc(NC(=O)c2ccncc2)c1,0,0.34509286,7321 -278823,CC1CN(CCC(=O)Nc2ccc3c(c2)CCC3)CC(C)O1,0,0.18346293,17194 -278839,COc1ccc(NC(=O)c2cccs2)cc1O,0,0.30280167,9240 -278841,Cc1cc(NC(=O)Cc2ccccc2)no1,0,0.21600083,14749 -278851,Cc1cccc2cc(CN(CCN3CCCC3)C(=O)NC3CCCCC3)c(=O)[nH]c12,0,0.1943163,16379 -278863,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O,0,0.1877815,16859 -278898,Cn1c(=O)n(CCOc2ccccc2Cl)c2ccccc21,0,0.45397362,4018 -278909,CCCC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.27241123,10944 -278917,CCc1c(C)nc(N)n2c(SCC(=O)N3CCCC(C)C3)nnc12,0,0.071509175,23505 -278930,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1,0,0.085764654,23149 -278939,CC(C)n1nnnc1SCC(=O)N1CCOCC1,0,0.114295356,21925 -278946,COc1cc(-c2nc3cnccc3n2C)cc(OC)c1OC,0,0.6481769,1141 -278970,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1cccc(Cl)c1,0,0.14139909,20254 -278978,CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S,0,0.3187002,8448 -278994,CC(C)(C)n1nnnc1CN1CCN(C2CCCC2)CC1,0,0.17048983,18180 -278998,Cn1c(SCC(=O)c2ccccc2)nc2cccnc21,0,0.37763682,6123 -279001,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1,0,0.17387651,17906 -279027,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CC#N)cc1,0,0.3851951,5871 -279041,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.16095926,18882 -279053,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1,0,0.15840954,19060 -279059,Cn1cccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.1912838,16624 -279060,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.15904076,19023 -279068,Cc1ccc(C(C)C)c(OCC(=O)NN=C2CCCC(=O)C2)c1,0,0.2905635,9903 -279091,NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccccc2Br)cc1,0,0.38968235,5714 -279097,Cc1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1O,0,0.12736286,21183 -279115,CC1CCCC(C)N1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.15892522,19030 -279125,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cccc(Cl)c2)c([N+](=O)[O-])c1,0,0.24847646,12456 -279127,O=C(NNC(=O)c1cc2ccccc2o1)c1ccncc1,0,0.33799732,7614 -279129,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1,0,0.20757699,15408 -279130,O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1ccco1,0,0.2996258,9415 -279164,CCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O,0,0.108598225,22247 -279166,CCCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O,0,0.19293742,16480 -279167,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.1479709,19839 -279168,Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc1S(=O)(=O)N1CCOCC1,0,0.26777834,11233 -279176,COc1ccccc1NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.091213346,22974 -279186,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.18102087,17376 -279189,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c(Br)c1,0,0.100194976,22617 -279225,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CC1,0,0.18515645,17063 -279247,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F,0,0.14777444,19854 -279255,COc1ccc(C(=O)N/C(=C\c2ccc(SC)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.25618103,11959 -279256,Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1C,0,0.14108877,20277 -279266,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccccc1OC(F)F,0,0.07862934,23350 -279290,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccccc2Cl)cc1,0,0.17158496,18097 -279291,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CC2)c1,0,0.13093244,20946 -279293,N#Cc1ccccc1OCC(=O)OCC(=O)N1CCCC1,0,0.17041685,18185 -279294,COc1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.11558556,21856 -279296,Cc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCC2)c1,0,0.083619945,23209 -279297,COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.1566257,19191 -279306,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.20790356,15377 -279311,N#Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09499501,22839 -279323,COc1ccc(NC(=O)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16550499,18571 -279326,CN(C(=O)COC(=O)c1ccc2ccccc2n1)C1CCCCC1,0,0.13332698,20786 -279343,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(Br)cc1,0,0.1082309,22260 -279349,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.16976723,18227 -279360,O=C(COC(=O)/C=C/c1ccccc1)NCCc1ccc(F)cc1,0,0.13318658,20791 -279361,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2,0,0.16522978,18585 -279365,CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCCCC1,0,0.1058811,22371 -279371,O=C(COC(=O)c1ccccc1)NC1CCCCCC1,0,0.10388776,22468 -279397,O=C(CNCc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.21354724,14925 -279408,Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCOCC1,0,0.16231848,18788 -279411,COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc(OC)c1,0,0.14762244,19868 -279421,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1,0,0.37237012,6298 -279428,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1c(Cl)cc(Cl)cc1Cl,0,0.17140613,18112 -279435,CSc1ncccc1C(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.060512822,23686 -279450,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCCCC2)n1,0,0.07107327,23514 -279460,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.17272319,18001 -279461,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2,0,0.04361777,23807 -279462,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)c1C,0,0.21141924,15066 -279465,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.15944079,18993 -279477,COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,1,0.20670368,15465 -279487,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.075269416,23424 -279509,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.1810195,17378 -279526,N#Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,0,0.30934376,8918 -279528,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCCc1ccccc1,0,0.11080614,22116 -279532,COc1ccccc1OCC(=O)OCC(=O)NC1CCCCC1,0,0.1006232,22599 -279538,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.22059315,14408 -279543,COc1cccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.17019103,18196 -279544,CC(=O)N1CCN(C(=O)CSc2ncnc3sc(C)c(C)c23)CC1,0,0.15758647,19124 -279547,CC1CCC2(CC1)NC(=O)N(CC(=O)NC1CCCCC1C)C2=O,0,0.08721977,23100 -279548,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.11321421,21982 -279554,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCCCCC2)n1,0,0.061533853,23672 -279566,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc2c(c1)OCO2,0,0.1927604,16502 -279569,CC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(Cl)cc1)C2=O,0,0.12427432,21356 -279574,CN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCCCC1,0,0.15129086,19586 -279583,NC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1,0,0.1293941,21047 -279592,CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.23059328,13696 -279616,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1,0,0.0843503,23181 -279617,O=S(=O)(Nc1ccccc1F)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.18330038,17205 -279625,CCCCN(C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17267862,18004 -279626,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.20804824,15362 -279638,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.13739063,20510 -279642,O=C(Nc1ccc(Cl)cc1)C1(S(=O)(=O)c2ccccc2)CC1,0,0.16931827,18263 -279662,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.2217369,14325 -279665,O=C(COc1ccc(Oc2ccccc2)cc1)NC1CCS(=O)(=O)C1,0,0.11620633,21818 -279669,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2)cc1,0,0.15336552,19450 -279675,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2Cl)cc1OC,0,0.28340283,10303 -279677,COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3)ccc2N2CCOCC2)cc1,0,0.27249604,10939 -279679,COc1cc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc(OC)c1O,0,0.6793269,888 -279704,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.41327342,5025 -279724,O=C(COC(=O)c1ccccc1O)NC(c1ccccc1)c1ccccc1,0,0.3320834,7866 -279727,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1,0,0.3063916,9047 -279738,CC1CCCC(C)N1C(=O)COC(=O)c1ccco1,0,0.104531825,22437 -279741,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.25762638,11855 -279752,COc1cc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])ccc1O,0,0.26134726,11637 -279756,CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)CC(C)O1,0,0.104205824,22454 -279765,O=C(COC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.098711096,22678 -279776,O=C(COC(=O)c1ccc(O)cc1)NC(c1ccccc1)c1ccccc1,0,0.2588683,11789 -279786,O=C(COC(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.118809275,21653 -279799,COc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1OC,0,0.26167262,11617 -279810,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2c(c1)OCCO2,0,0.37905285,6079 -279845,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.2252418,14071 -279846,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)cc1,0,0.18434732,17123 -279860,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20598091,15514 -279876,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(N)s1,0,0.10392774,22467 -279890,Nc1nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n[nH]1,0,0.26893988,11145 -279896,CCCC(C(=O)NNC(=O)c1ccncc1)c1ccccc1,0,0.26976436,11096 -279925,O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCc2ccccc21,0,0.12248864,21465 -279945,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.22822331,13870 -279948,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3Cl)C2=O)no1,0,0.15068732,19629 -279971,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccc(F)c(F)c1,0,0.11002866,22167 -279979,Cc1ccccc1Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.15024224,19666 -279994,CN(C(=O)CSc1ncnc2sc3c(c12)CCCC3)C1CCS(=O)(=O)C1,0,0.14879073,19781 -279996,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.06072739,23681 -279999,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CCS(=O)(=O)C1,0,0.14299822,20144 -280026,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)c1,0,0.17731586,17643 -280031,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.2265548,13975 -280042,COc1ccc(C(=O)NCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.18484093,17088 -280046,CCN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.13915253,20399 -280068,COc1cc(CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1OC,0,0.32483372,8164 -280105,CC(C)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.081161626,23274 -280107,NC(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1,0,0.061127927,23678 -280131,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccc(F)cc1,0,0.08561597,23154 -280136,COc1ccccc1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.14770211,19863 -280152,NC(=O)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.08369194,23204 -280188,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.89025676,72 -280190,CC1CCCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)C1,0,0.12482302,21333 -280195,CC1CCCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)C1,0,0.3175669,8496 -280235,COc1ccccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.10444451,22442 -280245,O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCCCC(=O)c1ccc(F)cc1,0,0.20032492,15943 -280267,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.11134538,22096 -280269,COCC(C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O,0,0.098766625,22676 -280270,CC(=O)c1cccc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)c1,0,0.08718437,23102 -280273,CCOc1ncccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.14136362,20257 -280290,COc1ccccc1C(=O)NC(=O)CSc1ccc(C)c(C)c1,0,0.2104452,15169 -280301,CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,0,0.18598524,16996 -280320,Cc1cc(NC(=O)C(C)SCC(=O)N(C)Cc2c(F)cccc2Cl)no1,0,0.08739841,23096 -280335,CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)c(F)c1,0,0.2562387,11955 -280342,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2s1,0,0.12527545,21312 -280350,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)nc2n1,0,0.10495929,22416 -280369,COc1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1,0,0.12055696,21565 -280370,Cc1cccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)c1O,0,0.17132653,18122 -280376,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1,0,0.119112104,21639 -280380,COc1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1F,0,0.13941124,20373 -280395,CCC(C)N(C(=O)CSc1nncn1C)C1CCS(=O)(=O)C1,0,0.0635201,23639 -280402,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccs1,0,0.17060816,18170 -280403,Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)NCc2ccccc2F)cc1,0,0.34330773,7387 -280409,CN(C)C(CNC(=O)CSC(=S)N1CCCC1)c1ccccc1,0,0.28353813,10299 -280413,O=C(CSc1ncnc2ccccc12)N1CCNC1=O,0,0.17664461,17704 -280415,COc1ccccc1C(=O)OCC(=O)c1ccc(CNC(C)=O)s1,0,0.16684881,18461 -280417,Cc1cc(NC(=O)Cn2cnc3sccc3c2=O)no1,0,0.11729698,21736 -280422,O=C(COc1c(F)c(F)cc(F)c1F)NNC(=O)CC1CCS(=O)(=O)C1,0,0.06882767,23549 -280444,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1,0,0.24646819,12586 -280451,CCn1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(=O)c2ccc(C)nc21,0,0.22012796,14447 -280455,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1N=Nc1c(O)[nH]c(=S)[nH]c1=O,0,0.3792369,6068 -280460,CC1CC(OC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)C(=O)O1,0,0.41273537,5036 -280462,CCOc1ccccc1NC(=O)COC(=O)C1CCC(=O)N1,0,0.09513005,22831 -280465,Cn1nc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c2ccccc2c1=O,0,0.27210015,10970 -280487,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22920127,13799 -280504,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)ccc1Cl,0,0.16743176,18415 -280516,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CCCC2)c1Cl,0,0.14979516,19702 -280535,COc1cc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc(OC)c1,0,0.413602,5013 -280559,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCc2ccccc21,0,0.17882366,17534 -280562,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C,0,0.10952059,22190 -280564,COc1cc(C)ccc1OCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.20529138,15579 -280609,COc1cc(OC)cc(C(=O)NCC(=O)NCc2ccccn2)c1,0,0.16143532,18849 -280611,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.08197638,23248 -280631,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.30595186,9075 -280639,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1,0,0.24084994,12956 -280647,Cc1cccc(N2N=C(C(=O)N3Cc4ccccc4CC3C(N)=O)CCC2=O)c1,0,0.24333172,12785 -280667,Cc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1N,0,0.05245323,23756 -280668,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NNC(=O)c1ccc(F)cc1,0,0.27909186,10543 -280674,O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCNC1=O,0,0.1464114,19942 -280678,CCCCN(C(=O)c1cnccn1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11567566,21851 -280702,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1C,0,0.35370582,6977 -280705,CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.16679741,18464 -280714,O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.20737028,15423 -280738,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCCC3)c(Cl)cc12,0,0.20445187,15638 -280747,Cc1cc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)no1,0,0.1975702,16149 -280752,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1=COCCO1,0,0.18647207,16962 -280754,C=CCn1c(C)cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1C,0,0.38248706,5950 -280772,CC(=NNC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,0,0.16966225,18231 -280780,O=C(O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.128294,21118 -280796,CC(NC(=O)CSc1ncccn1)c1ccc2c(c1)OCO2,0,0.14191984,20221 -280806,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(Cl)o3)C2)cc1,0,0.38535762,5860 -280809,O=C(O)c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1,0,0.09038899,23003 -280831,Cn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc21,0,0.16869372,18321 -280839,NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.14699087,19904 -280847,CC(=O)c1cccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c1,0,0.15369803,19420 -280851,CCOc1ccccc1OCC(=O)Nc1cc(C)on1,0,0.18144263,17346 -280858,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccccc1,0,0.20750141,15416 -280865,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCc1ccco1,0,0.2113569,15074 -280867,CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCC1CCCCC1,0,0.099413075,22648 -280886,CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.15012966,19676 -280891,CC(C)n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.11053668,22137 -280894,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)o1,0,0.13705651,20532 -280896,Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccccc1,0,0.15947558,18991 -280900,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(N(C)C)cc2)CC1,0,0.12660885,21229 -280902,COc1cc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)ccc1OC(C)C,0,0.102371305,22520 -280912,Cc1ccccc1OCC(=O)NNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.23850247,13129 -280925,Cn1c(CC(=O)NNC(=O)c2cncc(Br)c2)nc2ccccc21,0,0.2982651,9503 -280933,O=C(CNC(=O)c1ccc(Cl)cc1)NNc1c(F)c(F)cc(F)c1F,0,0.27021462,11072 -280939,NC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.07028006,23527 -280957,O=S(=O)(/N=C(/Nc1nccs1)c1ccc(F)cc1)c1ccccc1,0,0.31176502,8795 -280972,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc(N2CCCCC2)cc1,0,0.13052332,20972 -281016,O=C(CSc1nnnn1C1CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.15534522,19290 -281019,CC(OC(=O)CNC(=O)C1CCCCC1)C(=O)NCc1ccccc1,0,0.12670733,21221 -281053,Cc1ccccc1CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.12341441,21409 -281078,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccco1,0,0.17482533,17832 -281102,COc1cccc(C(=O)NCC(=O)OCC(=O)NC2CCCCC2)c1,0,0.083619945,23210 -281110,Cc1ccc(C)c(C(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.26223838,11576 -281115,CCc1sc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1C,0,0.24867098,12440 -281119,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C)cc2)c1C,0,0.4498243,4105 -281122,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)cc1S(N)(=O)=O,0,0.12826577,21120 -281132,O=C(Cc1ccsc1)NCC(=O)Nc1ccccc1Br,0,0.22294071,14237 -281134,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1,0,0.23687038,13265 -281144,CCOC(=O)C1CCCN(C(=O)c2ccc3ncsc3c2)C1,0,0.14831212,19821 -281146,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1,0,0.12679185,21216 -281152,Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.17236532,18036 -281157,COc1ccc(OCC(=O)N2c3ccccc3CC2C)c([N+](=O)[O-])c1,0,0.24163243,12904 -281164,Cc1cccc(OCCCC(=O)NNC(=O)c2cccc(N(C)C)c2)c1,0,0.2867707,10113 -281179,O=C(COC(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.21086054,15121 -281180,CCOC(=O)C1CCCN(C(=O)COC(=O)c2cccs2)C1,0,0.14222614,20196 -281188,O=C(NC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.18558395,17021 -281196,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.20728673,15432 -281197,COCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc21,0,0.15380889,19412 -281210,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.116477795,21790 -281220,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.206748,15461 -281235,COc1ccccc1NC(=O)COC(=O)C1CCCC1,0,0.104509,22438 -281250,C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)C2CC=CCC2C1=O,0,0.13003474,21009 -281258,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.20588191,15531 -281263,CCOC(=O)c1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.23524413,13387 -281281,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2,0,0.22075626,14392 -281290,CC(C)n1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.29337755,9767 -281301,CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1,0,0.09971553,22635 -281319,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.26199302,11592 -281330,NC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.12574467,21280 -281335,CC(=O)c1ccc(OCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1,0,0.16525745,18583 -281336,CC1CC(C)CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)C1,0,0.070291385,23525 -281346,O=C(Nc1nccs1)C1=COCCO1,0,0.28335348,10305 -281348,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1,0,0.07886667,23341 -281354,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])s1,0,0.41630855,4939 -281366,CC(OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)N(C)c1ccccc1,0,0.14506434,20019 -281370,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1,0,0.10812874,22266 -281376,O=C(Cn1nnc(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.050342258,23769 -281381,COc1ccccc1N(CC(=O)Nc1ccc(C)cc1Cl)S(=O)(=O)c1cccs1,0,0.50438285,3011 -281391,Cc1ccnn1-c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1,0,0.26930153,11125 -281408,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCC(C(N)=O)CC2)cc1,0,0.23427385,13455 -281416,CN(CC(=O)Nc1ccc(Cl)cc1F)C1=NS(=O)(=O)c2ccccc21,0,0.3153729,8602 -281428,Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1C,0,0.1590732,19021 -281455,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(OC(F)F)c(Cl)c4)CC3)c2c1C,0,0.51985276,2740 -281468,Cc1c(Cl)cccc1NC(=O)CNC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.33544517,7714 -281474,CCc1ccccc1OCC(=O)NCC1COc2ccccc2O1,0,0.112583965,22023 -281478,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.27817222,10604 -281493,CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1,0,0.30006844,9385 -281509,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(Cl)ccc1C(=O)O,0,0.16755511,18401 -281516,CCc1ccc(C(C)NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.15376325,19418 -281523,Cc1ccc(C(=O)O)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.119705796,21607 -281538,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)C1=O,0,0.15209752,19534 -281545,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c1C,0,0.12361528,21398 -281548,CCCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06025886,23690 -281568,CCC(=O)c1ccc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.13436818,20707 -281575,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)C3=COCCO3)c2C)cc1,0,0.22641459,13985 -281578,Cc1cccc(NC(=O)CNC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C,1,0.39488572,5561 -281609,N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.108588226,22248 -281623,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1CCCC(C)C1,0,0.10236017,22522 -281628,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1Cc1ccccc1,0,0.16818544,18351 -281633,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1c(C)noc1C,0,0.13341466,20777 -281637,Cc1ccc(C)c(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.24798587,12484 -281649,CCCc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1,0,0.2288445,13825 -281651,COc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.26970735,11102 -281676,COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c(OC)c1,0,0.30555636,9094 -281703,Cc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1,0,0.35740274,6841 -281708,COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC,0,0.22418983,14147 -281715,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.33816716,7608 -281721,COc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1OC(C)C,0,0.22143257,14352 -281763,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2cc(C)oc2C)c1OC,0,0.24698283,12551 -281769,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Cl)cc1Cl,0,0.1560025,19234 -281774,COc1ccc(C(=O)NNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12926632,21057 -281785,COc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1,0,0.09465528,22856 -281797,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(C(F)(F)F)c1,0,0.20579614,15538 -281798,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCOCC1)C2=O,0,0.07877952,23344 -281799,CN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCCCC1,0,0.106751435,22338 -281813,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16349469,18709 -281814,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC(C)CC(C)C1)C2=O,0,0.059789497,23695 -281819,COc1cccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.12576862,21279 -281823,Cn1cccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.20027818,15951 -281827,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F,0,0.09377295,22893 -281833,Cc1cnc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cn1,0,0.14059304,20304 -281852,CCOc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.20595002,15519 -281895,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.09091687,22987 -281897,CC(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N(C)C1CCN(C)CC1,0,0.16661018,18475 -281909,CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1,0,0.10958213,22187 -281922,COc1cc(CC(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC,0,0.2843196,10260 -281927,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCCC2)c1,0,0.16276075,18758 -281935,Cn1c(N)c(C(=O)CSc2nnc(N)s2)c(=O)n(C)c1=O,0,0.06911753,23544 -281941,Cc1c(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.23067437,13692 -281943,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.4236996,4733 -281956,COc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1OC,0,0.09555111,22813 -281965,COc1ccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.12550765,21297 -281982,Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cn1,0,0.10486212,22423 -281983,COc1ccccc1CNC(=O)COC(=O)c1cccs1,0,0.13040434,20979 -281999,Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.26374927,11474 -282007,COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1OC,0,0.20341787,15717 -282010,CC1CCCCC1NC(=O)COC(=O)COc1ccccc1F,0,0.07937053,23322 -282011,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.2251227,14076 -282030,Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1F,0,0.4448069,4217 -282041,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1,0,0.11640756,21797 -282043,COc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1,0,0.17972243,17464 -282053,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)c1,0,0.1506845,19630 -282056,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.06403416,23634 -282081,O=C(COC(=O)c1ccccc1Br)NC1CCCCCCC1,0,0.10581421,22376 -282086,NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.12750125,21176 -282095,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(F)cc1F,0,0.1378636,20475 -282098,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.21441671,14861 -282105,O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(F)cc1F,0,0.37274095,6289 -282106,O=C(O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.046137363,23792 -282117,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1c(F)cccc1Cl,0,0.22405231,14160 -282159,CCn1nc(C(=O)NNS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c2ccccc2c1=O,0,0.20971264,15236 -282166,CC1CCCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)C1C,0,0.0620817,23663 -282180,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-],0,0.10068827,22595 -282188,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.18421094,17135 -282191,O=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)Nc1ccc(Cl)c(Cl)c1,0,0.18708187,16919 -282198,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccccc1C(F)(F)F,0,0.11515881,21878 -282211,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.29593068,9631 -282217,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.35764062,6832 -282230,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.31222346,8775 -282248,CCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1N,0,0.20349127,15712 -282254,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27389356,10847 -282271,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1,0,0.2736615,10860 -282284,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1S(N)(=O)=O,0,0.114622846,21910 -282287,Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cn1,0,0.06600635,23605 -282290,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC2(C)CCS(=O)(=O)C2)c1,0,0.21293573,14967 -282292,CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.22865501,13843 -282298,COc1cc(C(=O)Nc2cc(C)ccc2C)ccc1OCc1c(C)noc1C,0,0.41211587,5048 -282307,NC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,0,0.53461784,2492 -282315,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1,0,0.45038325,4090 -282317,COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)c(OC)c1,0,0.23664726,13284 -282326,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2c(C)noc2C)ccc1C,0,0.20151445,15845 -282331,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(C(F)(F)F)cc1,0,0.29622683,9614 -282347,COc1ccc(NC(=O)COC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCCC1,0,0.112189956,22045 -282375,CCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.07763133,23377 -282380,COc1ccc2c(CC(=O)NNC(=O)c3ccc(C)cc3)coc2c1,0,0.2558066,11989 -282399,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1,0,0.18918064,16761 -282401,Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C,0,0.36917767,6422 -282416,COc1ccc(CC(=O)OCC(=O)NCc2ccc(C)cc2)cc1OC,0,0.32283852,8254 -282424,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.061595026,23669 -282448,CCOc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.19969214,16001 -282461,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.111000046,22109 -282504,Cc1ccc(OCCC(=O)NNC(=O)c2ccc(Br)cc2)cc1,0,0.2330728,13529 -282507,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.27835524,10586 -282522,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)[nH]c(=O)c2cc1OC,0,0.3199933,8377 -282543,CC(=O)Nc1ccc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.24513958,12677 -282557,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.10320115,22498 -282593,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-],0,0.23197599,13606 -282594,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.20965932,15244 -282600,O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCc1ccccc1,0,0.12389624,21385 -282629,Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C,0,0.20992516,15222 -282630,Cc1ccc(C(=O)NCC(=O)NCc2ccc(Cl)cc2)s1,0,0.22989365,13748 -282632,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCS(=O)(=O)C1,0,0.10500154,22414 -282641,CC(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.14836662,19815 -282646,CN(Cc1cccs1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.1680877,18359 -282652,COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.14946218,19727 -282687,CCc1cccc(CC)c1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.1572563,19145 -282690,CC1CN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.15381454,19411 -282704,Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.12036104,21573 -282713,Cn1c2cc(Br)sc2c2cnn(Cc3ccc(F)cc3F)c(=O)c21,0,0.41825935,4884 -282735,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC,0,0.42351645,4738 -282739,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,0,0.6794442,885 -282746,CCOC(=O)CSc1nnc(NCC(=O)OC(C)C)c(=O)[nH]1,0,0.08247429,23235 -282766,COC(=O)c1ccc(C)cc1,0,0.2566306,11929 -282768,CC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,0,0.5698983,1954 -282770,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,0,0.5035468,3022 -282771,COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C,0,0.1593497,19000 -282804,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.20602596,15510 -282817,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.14096276,20283 -282862,COc1ccc(CN(C)C(=O)Cn2cnc3c(SC)nc(N)nc32)cc1OC,0,0.34806177,7194 -282870,O=C(Cn1cnc2c(OCc3ccccc3)ncnc21)NCc1ccccc1,1,0.41487935,4978 -282912,C#CCOc1ccc(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,0,0.4934574,3202 -282927,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21,0,0.13001442,21011 -282935,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21,0,0.12152441,21520 -282957,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.18488768,17082 -282959,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.1857009,17015 -282961,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.10737931,22307 -282968,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1,0,0.19496794,16330 -282971,CCOc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(OCC)cc1-n1cnnn1,0,0.2633368,11506 -282992,CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N,0,0.38945368,5719 -282996,CCCN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)CC32)c2ccccc21,0,0.49419126,3185 -283011,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.3266682,8090 -283016,CCOc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.16827653,18345 -283036,Cc1nnc(SCc2ccccc2Cl)n1CC1CCCO1,0,0.16274986,18762 -283073,CCCC(=O)N1CCc2cc(-c3nc(N)sc3C)ccc21,0,0.47589907,3533 -283077,CC(C)(C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.18047804,17415 -283084,COc1cccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1,0,0.17998217,17445 -283098,CCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.27877223,10559 -283139,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.095015824,22836 -283159,CCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.23476821,13418 -283160,Cc1cc2c(c(=O)o1)C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2,0,0.45119795,4076 -283162,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1OC,0,0.1676813,18388 -283168,CC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1,0,0.1671964,18436 -283185,COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1O,1,0.8122151,222 -283195,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc(C)c1C,0,0.2961515,9617 -283213,O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1,0,0.27575278,10736 -283242,CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.3467589,7242 -283244,COc1ccc(OC)c(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.12720384,21200 -283264,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.14843597,19808 -283284,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.06809504,23571 -283286,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.10931775,22204 -283291,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.119424745,21621 -283302,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.1161151,21824 -283304,Cc1ccc([C@H]2C(C(=O)O)=C[C@@H](CC3CCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.14451404,20049 -283314,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.24007416,13012 -283315,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.19019425,16698 -283317,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.18712848,16915 -283323,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(CC)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.17209934,18060 -283345,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.1341345,20722 -283359,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCOCC1,0,0.18397686,17151 -283367,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,1,0.5231903,2687 -283375,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.28654665,10133 -283399,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1,0,0.12089375,21549 -283415,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14304623,20137 -283422,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](F)[C@@H]2O,0,0.6307594,1290 -283430,C[C@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1O,0,0.6011125,1606 -283441,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)[C@H]2O,0,0.2695427,11113 -283458,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(Cl)cc1,0,0.101524636,22560 -283474,COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)c1,0,0.4237084,4732 -283496,COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1,0,0.26216957,11580 -283497,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(C)cc2)c1,0,0.12127159,21527 -283526,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.15809998,19083 -283529,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.18739565,16893 -283541,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1,0,0.8228209,188 -283550,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.15460485,19352 -283560,Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1,0,0.40032214,5383 -283581,C[C@]12CCC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.3595039,6764 -283593,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)[C@H](Br)CC12,0,0.44888046,4127 -283602,CC(=O)[C@@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.44117764,4311 -283606,C[C@]12CC[C@H](OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CCC(=O)O,0,0.39464474,5570 -283623,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)n1,0,0.07798856,23369 -283627,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.069448166,23540 -283629,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.0478932,23784 -283637,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.035110228,23832 -283642,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.04713274,23789 -283646,COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C,0,0.18826802,16826 -283651,Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.15429173,19378 -283663,Cn1c(C(=O)NCc2cccnc2)cc2sccc21,0,0.2676401,11240 -283667,CC(C)C(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.15742935,19137 -283681,O=C(NC1CCN(C(=O)Nc2cccc(F)c2)CC1)C1CCCCC1,0,0.1250171,21326 -283690,Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2c1,0,0.525496,2646 -283697,CN(C(=O)c1ccncc1)c1nnc(-c2cccnc2)s1,0,0.27166793,10993 -283699,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.22641146,13986 -283739,COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OC(C)=O,0,0.64557374,1168 -283777,COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O,0,0.502892,3031 -283779,Cc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.40170407,5342 -283783,CCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.21953946,14491 -283823,CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1,0,0.6663298,986 -283840,CC1CCC2(CC1)NC(=O)c1ccccc1O2,0,0.23851104,13128 -283847,CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.33235326,7848 -283854,COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1C,0,0.25600785,11972 -283865,CC(c1ccccc1)n1cc(C(=O)NCCCn2ccnc2)nn1,0,0.1980354,16115 -283874,Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc1,0,0.15809649,19086 -283900,CCCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C)cc2)n1C,0,0.13309088,20798 -283901,CCCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O,0,0.30278957,9242 -283917,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.14041464,20316 -283946,Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1,0,0.67490464,917 -283948,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.25800717,11838 -283951,CC1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC(C)O1,0,0.25977144,11731 -283962,CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.26953062,11114 -283966,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,0,0.085855216,23146 -283968,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.16469182,18623 -283972,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3C)o2)s1,0,0.23206465,13601 -283982,CC(=O)Nc1ccc(OC(=O)N(C)C)cc1,0,0.18030022,17425 -284005,COCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1,0,0.3663501,6531 -284011,CCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1,0,0.09124926,22972 -284017,CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.12525198,21314 -284021,CCOc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,1,0.2802311,10478 -284042,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)n1,0,0.3409603,7490 -284063,CCOC(=O)Cn1c(C)c(C#N)c2ccccc21,0,0.3269578,8074 -284070,CN(C)S(=O)(=O)c1ccc2c(c1)C(CC(=O)O)NC2=O,0,0.24536674,12661 -284094,CCCCNC(=O)C1CCCN1C(=O)Nc1cccc(OC)c1,0,0.15367454,19427 -284111,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1,0,0.2893168,9976 -284125,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,0,0.19990398,15988 -284131,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,0,0.37578097,6181 -284141,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0,0.19341646,16447 -284155,C1CNCCNCCCNCCNC1,0,0.297585,9547 -284159,CC(=O)Nc1ccccc1O,0,0.17577863,17757 -284186,Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2,0,0.51159453,2897 -284194,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN(C)C,0,0.22267266,14255 -284199,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1,0,0.0962404,22792 -284207,COc1ccc2c(c1)c(C(=O)CN1CCOCC1)c(C)n2C,0,0.1300643,21007 -284231,Cc1cc(C#N)c2ccccc2n1,0,0.4324134,4519 -284242,CCCCCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.11938905,21622 -284244,CCN(CC)CCN/C(C)=C(\C#N)C(N)=O,0,0.2512344,12270 -284247,CCCCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.2528047,12172 -284255,CC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.3621724,6666 -284257,NC(=O)C1CCC(NC(=O)OCc2ccccc2)CC1,0,0.11286171,22005 -284274,Cc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.22927557,13793 -284284,COc1nccc(Nc2ccccc2)c1C#N,0,0.40173554,5341 -284314,CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.41690528,4925 -284373,Nc1nonc1C(=Nc1ccccc1)NO,0,0.23922561,13070 -284377,Cc1nnc(Oc2ccccc2)c2ccccc12,0,0.43592265,4439 -284386,CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.36738315,6488 -284390,C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33909756,7572 -284404,COc1ccc(CN2CCC(=O)NC2=O)cc1,0,0.23052578,13702 -284414,Cc1cc2c3nonc3ccc2n1C,0,0.49781176,3119 -284419,CC(=O)OCP(C)(=O)COC(C)=O,0,0.24154821,12912 -284422,Fc1ccccc1/C=N/n1cnnc1,0,0.31061047,8849 -284428,Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C)cc1,0,0.28584516,10168 -284432,COc1ccc(CCCNC(=O)CC#N)cc1OC,0,0.18607461,16989 -284451,Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.58856237,1739 -284466,CCOC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F,0,0.24670304,12572 -284477,CCCc1[nH]nc2c1C(c1c(C)nn(-c3ccccc3)c1Cl)C(C#N)=C(N)O2,0,0.30337247,9208 -284479,Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cnn(-c2ccccc2)c1,0,0.5211109,2715 -284508,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,0,0.21682142,14677 -284528,CCOC(=O)C(O)(c1ccc(N)c(OC)c1)C(F)(F)F,0,0.3124325,8766 -284540,Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O,0,0.17594318,17746 -284572,C=CCc1c(C)[nH]c(=S)c(C#N)c1C,0,0.34299713,7396 -284580,CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S,0,0.5872582,1753 -284597,CN/S(=N/S(=O)(=O)c1ccccc1)c1ccc(C)cc1,0,0.35011417,7115 -284614,CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C,0,0.5189806,2753 -284621,CCOC(=O)COc1ccc2nsnc2c1,0,0.32961786,7963 -284641,CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.17379674,17912 -284644,CN(CCO)C(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15991195,18961 -284649,COc1ccc(CN(C#N)c2nc(SC)nc(N(C)C)n2)cc1,0,0.4171659,4917 -284663,COc1cc(C)nc(N(C)S(=O)(=O)c2ccccc2Cl)n1,0,0.3889012,5733 -284665,O=C(O)Cc1ccc(C(=O)c2cccs2)s1,0,0.15124579,19590 -284673,N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,0,0.79104555,285 -284685,CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3,0,0.28618228,10153 -284716,CSc1nc(=NC(C)=O)ss1,0,0.31492496,8622 -284730,CC(=O)c1ccc(C(C)(C)c2ccc(C(C)=O)s2)s1,0,0.29213452,9822 -284748,CCc1c(C)[nH]c(=S)c(C#N)c1C,0,0.48054743,3451 -284786,CCN1C(=O)/C(=C/N(C)C)c2ccccc21,0,0.26572078,11343 -284793,CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.41651255,4932 -284817,COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1,1,0.7166926,635 -284822,COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3,0,0.29268706,9793 -284823,N/C(CCN1CCOCC1)=N/O,0,0.272789,10923 -284834,NC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.53932565,2409 -284859,CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.30975845,8889 -284870,COc1cc(NC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC,0,0.35798877,6819 -284886,COC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1,0,0.28279966,10336 -284897,Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2,0,0.3024821,9255 -284907,CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Cl)c1,0,0.11070413,22124 -284923,CC(=O)CC(C)(C)n1nnc(-c2ccccc2)n1,0,0.17856617,17549 -284931,Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C,0,0.109935075,22174 -284938,COC(=O)C(C)Sc1nnc(SC(C)C(=O)OC)s1,0,0.21218495,15009 -284946,CCOC(=O)/N=C(/NC(=O)Nc1ccc(C(=O)OCC)cc1)OC,0,0.17744726,17633 -284976,COC(=O)CCN(C(C)=O)c1ccc(N)cc1,0,0.19048813,16680 -284998,COc1ccc(C(=O)C2CCCCC2=O)cc1,0,0.19236797,16542 -285000,COc1ccc(C(=O)c2ccc(N3CCOCC3)cc2)c(OC)c1,0,0.3856567,5854 -285013,CCC(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F,0,0.23975042,13031 -285018,C=CCNc1nnc(C)c2ccccc12,0,0.37394273,6238 -285023,O=C(O)CSCc1nc2ccccc2s1,0,0.10287123,22504 -285033,CCCCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,0,0.40207168,5325 -285036,CCOC(=O)CC1=C(C(=O)OCC)C(c2cc(OC)c(OC)cc2OC)C(C#N)=C(N)O1,0,0.4454312,4199 -285043,CN=c1oc2ccc(Cl)cc2cc1C(N)=O,0,0.3320069,7868 -285054,CCOP(C)(=S)SCC(=O)NC(C)(CC)C(=O)O,0,0.17133172,18121 -285060,CCOC(=O)C(NCc1ccccc1OC)(NC(C)=O)C(F)(F)F,0,0.12288892,21444 -285096,Cn1c(=O)n(C)c2cc(C(=O)c3ccccc3)ccc21,0,0.25900093,11779 -285112,CO/C=C/C#CC1(O)CCN(C)CC1,0,0.5150609,2826 -285130,CCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C,0,0.3319284,7872 -285158,CCOC(=O)C1=C(C)NC(=O)NC1C,0,0.17240116,18034 -285183,C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,0,0.33997437,7526 -285208,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.3119646,8788 -285250,COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccccc12,0,0.4001904,5387 -285258,N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.17959063,17476 -285259,O=C(Nc1ccccc1)OCc1ccccn1,0,0.23468128,13427 -285287,C=CCn1c(-c2ccccc2)n[nH]c1=S,0,0.12734656,21188 -285294,CC(=Nc1cccc(O)c1)c1sc2ccccc2c1O,0,0.6513569,1113 -285326,O=C(Nc1ccccn1)NC(C(F)(F)F)C(F)(F)F,0,0.2883592,10025 -285334,Cc1cc(C)n2cc(CSc3nnnn3-c3ccccc3)nc2n1,0,0.21663995,14690 -285342,Cc1cccc(N=C2NC(=O)CS2)c1C,0,0.42609912,4665 -285354,O=C(Nc1cccc(Cl)c1)OCc1ccccn1,0,0.1928382,16490 -285372,CCCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.45559013,3987 -285399,CC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.49415028,3186 -285412,CCC(CC)c1nc2cc(OC)c(OC)cc2c(=O)o1,0,0.5218886,2711 -285413,O=P(O)(O)COc1ccccc1O,1,0.2711853,11015 -285421,CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,0,0.54918027,2272 -285436,Cc1cc(C)c2nc(SCCC#N)nc(C)c2c1,0,0.48712894,3318 -285438,CC1CN=C(Nc2ccc(N(C)C)cc2)S1,0,0.24068496,12970 -285453,CCCCCCn1c(C(C)O)nc2ccccc21,0,0.3492556,7145 -285523,CCCC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,0,0.2228577,14241 -285540,COCC(=O)c1[nH]c2ccccc2c1C,0,0.10548637,22394 -285553,CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.37483722,6217 -285588,CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N,0,0.61694235,1437 -285593,CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1,0,0.71336997,661 -285635,C/C(Cl)=C/CC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O,0,0.27498874,10790 -285639,COc1cc(C(=O)Nc2ccccn2)cc(OC)c1OC,0,0.49613518,3151 -285652,CCOC(=O)c1c(C)n(CC(O)c2ccccc2)c2ccc(O)cc12,0,0.4075686,5157 -285659,CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccccc12,0,0.2883784,10024 -285700,Cn1c(=O)c2c(nc(Br)n2CCCc2ccccc2)n(C)c1=O,0,0.17826256,17567 -285705,Nc1ccc2oc3ncccc3c(=O)c2c1,0,0.5386644,2417 -285708,CCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.29353842,9755 -285709,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1,0,0.24541453,12656 -285713,Cc1cc(=O)oc(C)c1C(=O)NCCN1CCOCC1,0,0.15116496,19594 -285716,CCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.10169828,22550 -285724,Cc1[nH]c2ccccc2c1C(=O)CN1CCSCC1,0,0.21807294,14589 -285764,Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F,0,0.34590778,7284 -285771,COC(=O)CCc1c(C)nn(-c2ccccc2)c1C,0,0.09769623,22726 -285791,COc1cc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2cc1OC,0,0.36682466,6509 -285801,Clc1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.13354068,20766 -285807,O=C1NC(=S)SC1=C1CCCCCC1,0,0.15781654,19109 -285812,C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21,0,0.5521128,2228 -285835,O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1,0,0.33627525,7686 -285855,CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.5333852,2517 -285860,CC(C)N(C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1)c1ccccc1,0,0.21006483,15207 -285903,CC(Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2)C(=O)O,0,0.3305551,7921 -285921,Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12,0,0.4958346,3157 -285938,O/N=C1\CCc2cc(Cl)ccc21,0,0.26397446,11463 -285954,CCN(CC)C(=O)N1c2ccccc2CC(N(CC)CC)c2ccccc21,0,0.27193138,10977 -285960,O=c1[nH]c2ccccc2nc1Cc1ccccc1,0,0.44937456,4114 -285966,COCc1cc(C)nc(N)c1C#N,0,0.32449973,8181 -285975,C=CCn1c(O)c(C=NCCN(C)C)c(=O)[nH]c1=O,0,0.11768354,21715 -285978,N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1,0,0.2933094,9770 -285991,CN(C=O)CP(=O)(O)CN(C)C=O,0,0.4979649,3117 -285995,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCC2,0,0.22622545,14005 -286002,OC(COc1ccccc1)Cn1cc(Br)cn1,0,0.17718916,17654 -286014,CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4136442,5011 -286026,CC(C)Oc1cccc(C(=O)O)c1,0,0.09371817,22896 -286042,C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.33391201,7783 -286048,COc1ccc2[nH]cc(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.104228064,22452 -286059,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCCn1ccnc1,0,0.34632245,7267 -286074,O=C(c1cncc(Br)c1)N1CCCc2ccccc21,0,0.32914844,7980 -286077,Cn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O,0,0.20417653,15656 -286079,COC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1,0,0.5049404,3004 -286083,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N,0,0.3831888,5931 -286099,COc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1,0,0.37171343,6325 -286145,Cc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1,0,0.628961,1306 -286170,Cc1ccc(P(=O)(CC(=O)O)c2ccc(C)cc2)cc1,0,0.23922609,13069 -286174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.29063085,9900 -286197,CCN1C(=O)CC(N2CCN(c3ccc(OC)cc3)CC2)C1=O,0,0.104366556,22447 -286205,CCOC(=O)C1=C(C)NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1,0,0.4773231,3511 -286210,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OC(C)C,0,0.23452011,13440 -286241,COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1,0,0.31904736,8428 -286245,OCCOCC#CCN1CCOCC1,0,0.25334302,12137 -286247,O=C(O)CCCCCNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.18371189,17172 -286255,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C,0,0.5795667,1830 -286268,CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1,0,0.77358156,356 -286315,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1,0,0.43913904,4359 -286337,Cc1cccc(C)c1OCC(=O)Nn1c(C)nc2ccccc2c1=O,0,0.20784591,15389 -286344,CCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.21391356,14901 -286370,CC(C)C1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nncn32)CO1,0,0.20975728,15232 -286371,CC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.27234617,10952 -286395,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.17689504,17680 -286404,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.19413953,16393 -286409,CCOc1cccc(NC(=O)C2CC(=O)NC(=Nc3ccccc3)S2)c1,0,0.21947168,14497 -286411,COc1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1,0,0.20342517,15716 -286420,C=CCN1C(=O)CC(C(=O)NC)SC1=Nc1ccc(C(=O)OCC)cc1,0,0.19452858,16366 -286435,O=C(CC(c1ccccc1)c1ccco1)N1CCOCC1,0,0.06135525,23675 -286455,CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C1(O)CCCCC1,0,0.26368764,11480 -286462,Cn1ncc(Cl)c1C(=O)N1CCc2ccccc21,0,0.31384853,8690 -286510,CCOP(=O)(c1ccccc1Cl)C1(O)CCCCC1,0,0.26738825,11250 -286511,COc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.14853115,19801 -286515,O=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1,0,0.20912167,15278 -286516,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1,0,0.13240671,20857 -286529,O=C(O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1,0,0.16585508,18540 -286594,COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1O,0,0.6705357,962 -286596,N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1C=CCCC1,0,0.3320974,7864 -286610,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1,0,0.43519408,4446 -286637,COC(=O)C(NC(C)=O)(Nc1ccccn1)C(F)(F)F,0,0.23654848,13291 -286643,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCC(C)CC1,0,0.2991786,9444 -286652,O=C1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.39529586,5541 -286661,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1OCC,0,0.5035043,3023 -286662,CCOC(=O)CC(=O)CSc1nnc2sc3ccccc3n12,0,0.16617705,18515 -286672,C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1,0,0.6364394,1233 -286697,CCOC(=O)N1CCOCCOCCN(C(=O)OCC)CCOCC1,0,0.19314054,16465 -286704,Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1,0,0.4814896,3434 -286717,CNS(=O)(=O)c1cccc2nsnc12,0,0.13636768,20573 -286722,CC(C)N=C(NC#N)SCc1ccccc1F,0,0.15895067,19028 -286723,N/C(=N\O)c1c(N)no[n+]1[O-],0,0.2707995,11038 -286743,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3,0,0.2758147,10731 -286758,Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1,0,0.60568345,1564 -286772,COc1cccc(C(O)CC(N)=O)c1,0,0.14075087,20293 -286782,Cc1cc(N(C)C)nc(SC(C)C)n1,0,0.30520502,9117 -286794,CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,0,0.71185887,670 -286796,CCCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.6072833,1539 -286802,Cn1c(=O)cc(NCc2ccccc2)[nH]c1=O,0,0.31560093,8594 -286815,CN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N,0,0.5585778,2124 -286827,CC(=O)/C=C(\C)NCCNc1c(F)c(F)c(CO)c(F)c1F,0,0.34913036,7152 -286831,CCN(CC)C(=O)CSC(=Nc1ccccc1F)NC#N,0,0.11971305,21606 -286848,CCOC(=O)Cc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.23432776,13453 -286856,Cc1cc(=O)oc(C)c1C(=O)NCCc1ccccc1,0,0.22579561,14034 -286861,CCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1,0,0.15366934,19428 -286868,Cn1nnnc1SCc1c(F)cccc1F,0,0.16632378,18500 -286883,Cc1cccc(N2C(N)=C(C#N)C(C#N)(C#N)C2c2ccccc2)c1,0,0.55709326,2149 -286888,CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1,0,0.09877237,22674 -286889,CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.55387664,2208 -286894,CCN(CC)CCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.25473183,12062 -286947,N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl,0,0.42750025,4627 -286959,CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1,0,0.18975784,16728 -286960,COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1,0,0.45131576,4073 -286965,CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(C)cc2)c1=N,1,0.9800489,3 -286968,COC(=O)COc1ccc(Oc2nc(SC)nc(N(C)C)n2)nn1,0,0.11571932,21847 -286974,CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2,0,0.2414723,12916 -286997,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1,0,0.65672106,1070 -287013,O=C(O)c1ccc(COc2ccccc2Cl)cc1,0,0.22148669,14346 -287027,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9748788,5 -287034,CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.5519059,2231 -287065,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1,0,0.3140659,8680 -287069,CCCCC(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(=O)O,0,0.14036588,20318 -287084,O=C(Nc1cccc2nsnc12)c1ccc(F)cc1,0,0.40848413,5132 -287096,CCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1OC,0,0.45328948,4035 -287098,Cc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)c(C)c1,0,0.24661839,12579 -287101,O=C(O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.16950576,18249 -287102,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)C(C)(C)N1,0,0.6217314,1375 -287112,COC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1,0,0.20050971,15924 -287114,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1,0,0.20837365,15348 -287126,O/N=C1C(=C\c2ccccc2)/N2CCC/1CC2,0,0.34514913,7315 -287133,CCOC(=O)CC(/C(C)=N\O)c1ccccc1,0,0.3456172,7292 -287134,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)s1,0,0.1312396,20925 -287135,O=C(O)CCCC(=O)Nc1ccn(-c2ccccc2)n1,0,0.17529456,17788 -287141,C=CCNc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.50098413,3065 -287145,NS(=O)(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,0,0.19041473,16685 -287149,CCOC(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.16630068,18504 -287158,Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1,0,0.32702598,8068 -287165,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCC1,0,0.50630045,2973 -287168,N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.3398946,7533 -287169,CCOC(=O)C1CSc2[nH]c(=O)sc2C1c1ccccc1,0,0.24640575,12593 -287173,Cc1cc(C)c(C#N)c(Nc2ccccc2Cl)n1,0,0.6218259,1372 -287212,Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)O)cc1,0,0.07466861,23435 -287237,Cn1c(=O)c2c(nc(SCCCO)n2Cc2ccccc2Cl)n(C)c1=O,0,0.09337838,22908 -287242,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12,0,0.19024721,16696 -287260,COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,0,0.30634677,9052 -287279,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,0,0.39972866,5403 -287301,COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.41613445,4944 -287314,COc1ccccc1OCc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,0,0.15901896,19026 -287349,COc1ccc(C2=CC(c3cccc(OC)c3)n3nnnc3N2)cc1,0,0.52754575,2613 -287357,c1cnn(-c2cc(N3CCOCC3)ncn2)c1,0,0.23021965,13727 -287360,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1,0,0.14730555,19882 -287372,CCCC1Cc2c(sc3nc(SC)nc(N)c23)CO1,0,0.41501454,4971 -287374,COc1cccc(CNc2ccc(Br)cn2)c1O,0,0.51274234,2868 -287375,COc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,0,0.72737867,566 -287379,Cc1ccc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1,0,0.38150412,5990 -287402,Cn1cc(Cl)nc1C(O)c1ccccc1,0,0.30076754,9346 -287414,CCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.11482722,21898 -287416,Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,0,0.49406937,3189 -287441,Oc1ccc(Br)cc1CNn1cnnc1,0,0.24065778,12972 -287457,COc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC,0,0.58267194,1798 -287460,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccco1,0,0.22319786,14219 -287461,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1,0,0.117073156,21749 -287465,COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC,0,0.43077335,4548 -287470,Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccccc1Br)C(C#N)=C(N)O2,0,0.636462,1232 -287471,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OCC,0,0.3349654,7736 -287499,COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1,0,0.6545029,1090 -287501,CCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.123392135,21411 -287507,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.24624026,12607 -287514,CN(C)CCCN(CCCNC(=O)/C=N/O)Cc1ccccc1,0,0.37335667,6263 -287519,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.099023856,22666 -287544,CCOC(=O)CNc1nc(-c2ccncc2)nc2ccccc12,0,0.42915294,4577 -287569,COc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1,0,0.11085592,22114 -287577,COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12,1,0.9517697,16 -287578,C=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,0,0.5736921,1905 -287584,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccccc1,0,0.200733,15902 -287587,Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1,0,0.6618357,1021 -287593,CCCN(CCC)C(=O)CC(c1ccc(F)cc1)c1ccco1,0,0.1168269,21764 -287609,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12,0,0.44349676,4250 -287620,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC,0,0.47931188,3478 -287650,C=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.21957497,14487 -287664,CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2,0,0.4320804,4526 -287682,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1,0,0.30753282,8999 -287694,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC,0,0.1987945,16067 -287709,CC1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1,0,0.13028835,20989 -287713,CC1(C)CC(=O)C(C=Nc2ccc(Cl)cn2)=C(O)C1,0,0.20095296,15880 -287772,CCOC(=O)COc1nc(Nc2ccccc2C)nc(N(C)C)n1,0,0.28824314,10033 -287776,CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.31991974,8380 -287784,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.068877146,23548 -287808,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN1CCOCC1,0,0.15124044,19591 -287809,CCCCn1c(O)c(C(CC)=Nc2cccc(C(=O)O)c2)c(=O)[nH]c1=O,0,0.12343535,21406 -287832,O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1,0,0.21010579,15202 -287847,Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1,0,0.16089404,18888 -287862,CCC(=NCc1ccco1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.25097933,12284 -287887,CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,1,0.8747495,90 -287893,Clc1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1,0,0.12638384,21238 -287895,CCCCn1c(O)c(C(CC)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.18171851,17317 -287899,CCN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N,0,0.11096539,22111 -287907,CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,1,0.75678635,419 -287938,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.17055927,18172 -287943,CC(C)(C)C1=Nn2c(nnc2-c2ccco2)SC1,0,0.28192648,10387 -287948,Clc1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.17677118,17695 -287960,Cc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.23085709,13679 -287962,COc1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.6756576,912 -287964,CN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.18520702,17056 -287976,C=CCn1c(O)c(C(CC)=Nc2cc(OC)ccc2OC)c(=O)[nH]c1=O,0,0.29842338,9495 -287994,CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12,1,0.7810337,324 -287998,CC(C)C(=O)Nc1nnn(C)n1,0,0.18813531,16838 -288025,COc1ccc(-n2c(O)c(C(C)=NCCN3CCNCC3)c(=O)[nH]c2=O)cc1,0,0.27946463,10520 -288028,O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.20848261,15337 -288032,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2N)c1,0,0.2318987,13615 -288033,CSC1=C(C#N)C(c2ccccc2C)C(C#N)=C(N)N1,0,0.767172,378 -288041,CC(C)c1ccc(O)c(N)c1,0,0.2759005,10726 -288045,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCCN1CCOCC1,0,0.102269046,22526 -288054,COc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1,0,0.2994781,9425 -288083,CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)CC(C)O1,0,0.18385798,17160 -288086,CCOCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.26305026,11527 -288090,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,0,0.31058028,8852 -288101,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1,0,0.122797735,21449 -288106,CC1=Nn2c(nnc2-c2ccco2)SC1,0,0.26349112,11495 -288123,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.20361154,15702 -288131,CCCCn1c(O)c(C(CC)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.17737065,17640 -288137,CCCCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.09861777,22684 -288157,C/C(NC1CCCC1)=C(/C#N)C(N)=O,0,0.17316541,17965 -288172,CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.46796814,3699 -288183,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.23228236,13588 -288195,Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.1150379,21886 -288213,CCCCSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.07236321,23489 -288219,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)c(C)c1,0,0.28737155,10083 -288230,CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21,0,0.7828632,316 -288247,Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.16885383,18302 -288251,Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,0,0.27642426,10700 -288258,Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1,0,0.09790846,22718 -288264,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC(O)CO)n(C)c1=O,0,0.124562815,21342 -288269,C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N,0,0.21480408,14827 -288282,COc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1,0,0.31867173,8449 -288288,CCC(=NCC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.20021385,15958 -288294,CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.18349183,17191 -288296,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC,0,0.22660546,13971 -288327,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1,0,0.30504897,9125 -288334,COc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.13179144,20896 -288341,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.24078648,12962 -288372,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1,0,0.16705588,18453 -288383,OC(Cn1cncn1)c1ccc(Cl)cc1Cl,0,0.24777573,12491 -288392,COc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.5782884,1849 -288403,CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.1533484,19454 -288404,Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.1622674,18791 -288419,CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,0,0.67726606,901 -288435,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1OC,0,0.28353804,10300 -288442,CC(=NCc1cccnc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.1719462,18071 -288468,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC,1,0.8628545,112 -288485,CCCCn1c(O)c(C(C)=NCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.28327397,10312 -288486,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CCOCC1,0,0.15251337,19509 -288526,C=CCn1c(O)c(C(=O)CCCCCC)c(=O)[nH]c1=O,0,0.13016535,21002 -288532,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1OC,0,0.3419973,7439 -288584,Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cnccn1,0,0.13652882,20563 -288585,CN(C)c1ccc(CN(C(=O)COc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.20017609,15960 -288591,COc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)c(OC)c1,0,0.4615711,3839 -288616,Brc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.19527933,16314 -288630,Cc1cccc(CSc2nnc(-c3ccco3)n2C)c1,0,0.25492868,12051 -288650,COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1,0,0.2094649,15253 -288667,C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1,0,0.2309621,13672 -288668,O=C(O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.06805015,23574 -288673,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,0,0.27216372,10966 -288683,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccco1,0,0.21767849,14619 -288685,Cc1cccc(CSc2nnc(-c3ccccn3)n2N)c1,0,0.3748003,6218 -288686,Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2,0,0.14206304,20212 -288708,O=C1CCCC/C1=C\Nc1ccccc1C(=O)O,0,0.16619687,18513 -288709,COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1,0,0.48145378,3435 -288713,COc1ccc(OC)c(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1,0,0.20545484,15562 -288732,CC(C)(C)n1c(O)c(C=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.25076085,12296 -288754,CC1CCC/C(=C\Nc2ccc3c(c2)OCO3)C1=O,0,0.38367194,5915 -288764,CN(C)C(=O)COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.13089105,20949 -288769,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1,0,0.3224157,8274 -288771,Cc1ccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c(C)c1,0,0.10432354,22449 -288778,Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21,0,0.5692717,1964 -288787,C=CCn1c(O)c(C(CC)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.38966423,5715 -288809,CCN(CC)CCCN=C(C)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.18552966,17033 -288843,CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.18416527,17141 -288845,CCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.09096057,22983 -288855,CCC1(NC(C)=O)CC2CC1CC2NC(C)=O,0,0.22857569,13846 -288865,COc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1,0,0.48901898,3283 -288875,CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O,0,0.14646883,19941 -288877,COc1cccc(C(=O)Nc2ncc3c(n2)CC(c2ccc(OC)cc2OC)CC3=O)c1,1,0.7829295,315 -288879,CC(NC(=O)CSc1nnc(COc2ccccc2)o1)c1ccccc1,0,0.20324226,15736 -288880,COc1ccccc1CNC(=O)CCC(=O)Nc1nnc(C)s1,0,0.12341418,21410 -288892,CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)OC,0,0.17820989,17574 -288902,COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1,0,0.58885634,1733 -288914,COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1,0,0.54407406,2334 -288916,CCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21,0,0.3342664,7764 -288934,CCCCN1c2cc(C)c(O)cc2C(C(=O)OCC)C1C,0,0.38276434,5945 -288965,CCCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.16195597,18811 -288989,CCC(C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)OC,0,0.16677663,18468 -288990,CCOCCCNC(=O)N[C@@H](C)C(=O)OC,0,0.19160354,16599 -288997,COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1,0,0.31882185,8439 -289014,CC(C)Oc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.26868418,11172 -289016,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1Cc1ccco1,0,0.38982382,5707 -289022,COC(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C,0,0.08385014,23198 -289049,COc1ccccc1NC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.09505955,22834 -289056,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1,0,0.15426286,19381 -289062,C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.16977236,18226 -289063,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.27811754,10606 -289066,Cc1nc2ccc(F)cc2cc1C(=O)NC(C)C,0,0.28150907,10408 -289083,C=CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(CCC)c32)c2ccccc21,0,0.21693288,14669 -289085,O=C(O)c1cccc(OCc2ccccc2Cl)c1,0,0.2315506,13637 -289088,c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.19607279,16256 -289094,CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12,0,0.8195603,199 -289104,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C,0,0.28191546,10389 -289106,CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.39710975,5490 -289108,O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21,0,0.46021128,3868 -289156,CCCCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.05602031,23727 -289167,O=C(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.49912333,3096 -289173,N#Cc1nc(-c2ccco2)oc1N1CCOCC1,0,0.11327828,21979 -289190,COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1,0,0.21529774,14792 -289191,COC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C,0,0.1141903,21929 -289192,CCCc1[nH]nc2c1C1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2,0,0.14648114,19939 -289193,CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.4761579,3526 -289203,Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1,0,0.80166394,246 -289217,CCC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,1,0.1599032,18964 -289237,Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.42301217,4758 -289244,CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.29120195,9862 -289248,CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1C2c1ccccc1,0,0.20415436,15660 -289263,CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1,0,0.40472654,5245 -289266,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.12822622,21126 -289268,CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C,0,0.3102965,8870 -289293,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.5521533,2227 -289310,CCCOC(=O)c1ccc(Oc2c(-c3ccc(OCC)cc3O)n[nH]c2C)cc1,0,0.62189543,1370 -289315,CCCCOCCCNC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.120015,21594 -289316,O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.1698411,18216 -289329,COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC,0,0.2052937,15578 -289354,C=CCn1c(-c2ccccc2)nc2nc3ccccc3nc21,0,0.69043934,807 -289360,COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1,0,0.16567296,18560 -289372,Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,0,0.3065005,9042 -289397,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.25471067,12064 -289409,COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1,0,0.7955376,266 -289442,CCOC(=O)c1cc2cc(C)ccc2[nH]1,0,0.30042234,9362 -289451,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccc(O)c(OC)c1,0,0.17726336,17649 -289464,Cc1cc(C)c2oc(=O)cc(CN3CCOCC3)c2c1,0,0.36139494,6701 -289473,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C,0,0.16007838,18949 -289474,COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC,0,0.5795413,1831 -289479,C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C,0,0.782686,317 -289514,CC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.24499868,12687 -289519,CCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.06395136,23635 -289535,CCCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.085663386,23153 -289538,CCN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1,0,0.36633557,6532 -289569,COCCCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N,0,0.63504744,1244 -289570,CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.6865279,833 -289584,CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1,0,0.5317151,2550 -289588,CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12,1,0.795289,269 -289601,O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3,0,0.28513914,10209 -289610,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1OC,0,0.25616467,11960 -289638,Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2,0,0.65092224,1117 -289644,O=C(CSc1ncn[nH]1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.11379645,21951 -289648,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.17497022,17821 -289654,Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)CC(C(C)(C)C)CC3,0,0.10899292,22225 -289656,N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc(F)cc1,0,0.5815225,1806 -289668,O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21,0,0.2323399,13584 -289686,COc1ccc(C(=O)OCc2cc3cccc(C)c3[nH]c2=O)cc1,0,0.39454424,5574 -289707,COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC,0,0.37019676,6391 -289722,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC1,0,0.16275011,18761 -289738,COc1ccc2[nH]c(=O)c(CNC3CCCCC3)cc2c1,0,0.34070486,7498 -289746,CC(Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.21028802,15183 -289774,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12,0,0.115948915,21834 -289781,COC(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)C,0,0.10857447,22249 -289783,O=c1ccccn1Cc1ccccc1F,0,0.15784073,19106 -289811,CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,0,0.63238245,1273 -289817,COc1ccc2c(C(=O)CN3CC(C)OC(C)C3)c[nH]c2c1,0,0.21260984,14987 -289832,O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1ccccc1F,0,0.15605818,19230 -289849,COCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(OC)cc1)N2,0,0.22783853,13891 -289857,Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1,0,0.45979518,3879 -289859,Cc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1,0,0.51425165,2842 -289888,Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1,0,0.8158335,211 -289892,O=C1CCCc2nc(NCc3ccco3)ncc21,0,0.41999134,4842 -289913,CC(C)C[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O,0,0.16609177,18526 -289919,Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1,0,0.65732944,1062 -289923,Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(N3CCOCC3)cc2n(C)c1=O,0,0.17115203,18138 -289933,Cc1ccc(OCc2nnc(SCC(=O)C(C)(C)C)n2Cc2ccco2)cc1,0,0.29848313,9489 -289939,CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.2836357,10295 -289953,CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12,0,0.47660854,3520 -289954,COC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1,0,0.08808816,23068 -289963,CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14124045,20268 -289983,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(Cl)cc2)CO1,0,0.6575445,1057 -289984,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.18180746,17307 -289987,CCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.2911984,9863 -289999,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.42099997,4813 -290019,CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21,0,0.44102812,4313 -290020,CNC(=O)c1nnn(-c2ccccc2)c1C(=O)NC,0,0.2066583,15469 -290036,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1,0,0.27271956,10929 -290037,CCN(CC)C(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.092333816,22931 -290065,CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)COC)cc1,0,0.306326,9056 -290086,Cc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12,0,0.3126252,8755 -290097,CCOC(=O)Cc1nnc(NC(=O)c2cccc(OCC)c2)s1,0,0.2408832,12954 -290109,C=CCc1c(C)nn(CC(=O)O)c1-c1ccccc1,0,0.23661469,13286 -290110,CCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-],0,0.23314497,13524 -290122,Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1,0,0.48591852,3347 -290124,O=C(NCCNC(=O)C(F)(F)F)c1ccncc1,0,0.22058511,14409 -290164,Cn1cc(C(=O)c2ccc(Cl)cc2)cc1-c1nc2ccccc2n1C,0,0.6913901,803 -290169,C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1,0,0.115143456,21881 -290181,COc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1,0,0.23072487,13688 -290187,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccco3)[nH]c2c1,0,0.39367914,5603 -290202,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1,0,0.40641582,5194 -290205,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2OC)n1CC,0,0.15412444,19388 -290218,Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.33703497,7657 -290229,CCOC(=O)Cc1nnc(NC(=O)c2ccco2)s1,0,0.19380032,16415 -290232,COCCCN(Cc1ccccn1)S(=O)(=O)Cc1ccccc1,0,0.15913069,19017 -290238,COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1,0,0.17827162,17566 -290239,COc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1,0,0.2867157,10116 -290271,CC(C)(O)C#CC#CCN1CCOCC1,0,0.36239088,6658 -290286,CCc1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1,0,0.14313076,20128 -290299,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.40614232,5199 -290301,Clc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1,1,0.77808887,336 -290316,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,0,0.15396085,19397 -290331,COc1ccccc1-c1nnc(NC(C)=O)s1,0,0.34996057,7122 -290395,COc1ccc2c(c1)c1ncnc(N(C)C)c1n2C,0,0.38807222,5763 -290419,CN(C)S(=O)(=O)N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,0,0.1467337,19919 -290420,CC1CN(CCc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.1621395,18801 -290426,Cc1cccc(OCC(O)Cn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.20364408,15698 -290432,COC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.18705134,16921 -290445,Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5374311,2444 -290453,CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1,0,0.22101177,14376 -290459,COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C)c2)n1,0,0.312588,8757 -290461,CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12,0,0.42805687,4612 -290464,COc1cccc(-c2noc(CCC(=O)Nc3cccnc3)n2)c1,0,0.22443764,14127 -290471,CCn1c(N)c(C(=O)Nc2ccccc2C(=O)OC)sc1=S,0,0.35687426,6857 -290507,CCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2897616,9949 -290518,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)c2ccccc2)n1,0,0.2967807,9583 -290533,O=C(O)COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.3311178,7903 -290552,CCCOn1c(OCC(C)C)nc2ccccc2c1=O,0,0.31965202,8399 -290559,CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.6707381,961 -290573,O=C(c1ccc(F)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.16964632,18232 -290576,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3cccc(C)c3)no2)c1,0,0.4458765,4184 -290592,Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1,0,0.34473783,7331 -290598,CC1(C)OC(=O)C(=CNCC(=O)NCC(=O)O)C(=O)O1,0,0.16732278,18424 -290609,CC1=Nn2c(nnc2-c2cc(C)[nH]n2)SC1,0,0.4003503,5381 -290639,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C,0,0.19743338,16160 -290646,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1,0,0.3797078,6048 -290648,CCOCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,0,0.29347953,9758 -290658,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc1,0,0.25304475,12154 -290684,CC(=O)c1ccc(N2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.15909936,19019 -290688,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)c1,0,0.46457532,3771 -290689,COc1ccc(Cl)cc1N1C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@H]2C1=O,0,0.60175157,1602 -290696,CN(C)c1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1,0,0.1510261,19601 -290711,CCCCn1c(O)c(C=NC2CC3CCC2(C)C3(C)C)c(=O)[nH]c1=O,0,0.19298013,16475 -290714,COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C,0,0.51795727,2771 -290720,CC(C)C(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.18956806,16739 -290741,O=C(O)CCc1nc(-c2ccccc2)no1,0,0.11689043,21760 -290742,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C(C)C)C1=O,0,0.39283407,5632 -290753,CCOc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1,0,0.10024903,22612 -290778,CS(=O)(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.1741193,17891 -290814,Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(Cl)cc2)n1,0,0.5600973,2096 -290859,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(Cl)cc1,0,0.40990838,5097 -290861,COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)ccc1O,0,0.12625611,21243 -290874,CCOc1ccc(-c2noc(-c3cccnc3)n2)cc1OC,0,0.25226212,12216 -290890,COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c1OC,0,0.4535734,4023 -290899,CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.17122765,18129 -290900,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2c1,0,0.29978168,9406 -290911,CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1,0,0.3035885,9192 -290916,O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccnc1,0,0.17226203,18046 -290927,CCCn1nnnc1NCc1cccn1C,0,0.15778257,19111 -290936,COC(=O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1,0,0.36299157,6636 -290942,O=C(CCCc1nc(-c2ccccc2Cl)no1)NCc1cccnc1,0,0.1472558,19886 -290945,Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21,0,0.23296373,13540 -290952,COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)c(Cl)c1,0,0.5707765,1942 -290966,COc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1,0,0.12318337,21424 -290984,CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1,0,0.6302357,1295 -290995,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1,0,0.31070286,8846 -291011,CC(C)CCN1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.11546809,21866 -291026,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(=O)O)o1,0,0.12004085,21592 -291027,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.29045776,9909 -291029,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(C)(=O)=O,0,0.27289099,10912 -291040,COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.29792467,9517 -291084,Brc1ccc(-c2nc(-c3cccnc3)no2)o1,0,0.23901029,13081 -291089,COc1cc(-c2nnc(SCC#CCO)o2)cc(OC)c1OC,0,0.19342175,16446 -291098,CCOC(=O)C1=C(c2ccccc2)Nc2nc(C)nn2C1c1cccc(OC)c1OC,0,0.45801994,3919 -291112,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1,0,0.29959726,9419 -291113,CCC(C)N1C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O,0,0.39273143,5639 -291116,Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1,0,0.3772287,6139 -291119,CC1(C)Cc2nc3oc4c(N(CCO)Cc5ccccc5)ncnc4c3cc2CO1,0,0.64135176,1195 -291120,Cn1c(CCN2CCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21,0,0.3381511,7609 -291129,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1,0,0.25334254,12138 -291136,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1,0,0.21317416,14953 -291143,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2,0,0.36356753,6618 -291164,COc1ccc(Oc2ncnc3c2oc2ccc(Br)cc23)cc1,0,0.38240474,5952 -291208,Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1,0,0.42195544,4791 -291209,COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09684581,22763 -291224,CCC(C)N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.40301403,5296 -291233,c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.2757846,10734 -291289,CCOCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15444338,19368 -291296,CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21,0,0.26567468,11348 -291304,CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10137277,22564 -291325,COc1ccc2nc(NCc3ccccc3)[nH]c2c1,1,0.74066335,503 -291394,Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4)CC3)cc(C)nc21,0,0.5783311,1848 -291407,COc1ccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)cc1,0,0.4719699,3606 -291420,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCOCC1,0,0.08817233,23066 -291421,NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12,0,0.18225142,17276 -291431,CC(C)Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2,0,0.65960985,1037 -291436,CN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,0,0.30937222,8916 -291451,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.20522405,15584 -291460,Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1ccco1)C3,0,0.60873806,1528 -291463,COc1ccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)cc1,0,0.12272244,21451 -291511,O=c1c2[nH]c3ccccc3c2ncn1CCCn1ccnc1,0,0.32978094,7954 -291541,Cc1[nH]nc(N=CC2=C(O)CC(c3ccco3)CC2=O)c1-c1ccccc1,0,0.5340695,2500 -291547,Nc1nc(CN2CCN(c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1,0,0.6064309,1554 -291604,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)CC(C)O1,0,0.14601365,19970 -291606,CCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.20826489,15353 -291616,Cc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1,0,0.13468672,20684 -291634,CC(C)N=C1SCC(C)(/C=N/O)S1,0,0.36010548,6739 -291636,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.30789635,8982 -291653,COc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O,0,0.34165853,7454 -291658,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccc(C)cc4)nc3oc2c1,0,0.37055004,6380 -291659,CCN1c2nc3ccccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C,0,0.3766497,6155 -291661,CCn1nnnc1NCc1cccn1C,0,0.20046395,15928 -291680,Cc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.39558026,5524 -291725,COc1ccc(-c2nc3oc4cc(OC)ccc4c(=O)c3c(=O)n2Cc2ccco2)cc1,0,0.48639283,3339 -291737,CS(=O)(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.26498523,11387 -291739,Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CCC2,0,0.42823744,4605 -291742,COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc(OC)c1OC,0,0.70233196,727 -291765,CN(Cc1cc2ccccc2[nH]c1=O)S(C)(=O)=O,0,0.2706161,11053 -291777,COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC,0,0.4375622,4401 -291814,c1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.26553357,11358 -291819,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1,0,0.3010852,9331 -291822,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1,0,0.22130358,14357 -291824,CC(C)n1cnc2cc(NCc3nc4ccccc4n3C)ccc21,0,0.5724645,1916 -291832,COc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC,0,0.342582,7410 -291844,CC[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,0,0.67891645,891 -291849,COc1ccc2c(=O)c(-c3ccc(C)cc3)c(-c3ccccc3)oc2c1,0,0.56698304,2000 -291860,CCOC(=O)C1=C(c2ccccc2)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC,0,0.17803028,17583 -291861,COc1cc(C2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc(OC)c1OC,0,0.73003453,559 -291871,COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC,0,0.83379674,165 -291887,CCC1C(=O)C[C@H]2CCN3C(=O)CCCC1C23,0,0.15725367,19146 -291889,O=C1C[C@@H]2CCN3C(=O)CCC[C@@H]([C@H]23)[C@@H]1Cc1ccccc1,0,0.17258051,18015 -291892,COc1ccccc1C1CC(=O)Oc2cc(C)cc(C)c21,0,0.66604525,988 -291922,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(F)c(Cl)c4)cc3)c2c(OC)c1OC,0,0.64522314,1170 -291924,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1,1,0.94786125,17 -291968,COc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1,1,0.87247807,97 -291979,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1,0,0.5829899,1792 -291983,CC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.7954977,267 -291985,COc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,0,0.4585735,3908 -291987,COc1cc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc(OC)c1OC,0,0.7183116,620 -291994,OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1,1,0.89432096,66 -292001,CCOC(=O)C1(C)Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC,0,0.5107451,2908 -292014,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(N(C)C)cc1,0,0.8207751,193 -292024,Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1,0,0.6497228,1128 -292049,c1ccc2n[nH]nc2c1,0,0.3003231,9369 -292058,Nc1ccc(Sc2ccc(N)cc2)cc1,0,0.44934818,4115 -292065,COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.41395244,4999 -292067,CCc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N(C)C,0,0.23455943,13438 -292081,COc1ccc(-c2ncc(CN3CCC(CO)(Cc4cccc(OC)c4)CC3)cn2)cc1,0,0.3546006,6949 -292082,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC,0,0.31877878,8440 -292094,COc1cccc(/C=C/C(=C2\C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC,0,0.58879256,1737 -292125,CC(C)(C)C(=O)C(C(c1ccccc1)N1CCOCC1)N1CCOCC1,0,0.11169851,22082 -292151,CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1,1,0.88177115,79 -292154,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],0,0.42294678,4761 -292169,O=C(Nc1cc(Cl)ccc1Cl)N1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.46552718,3752 -292170,CNC(=O)OCN1C(=O)C2CC=CCC2C1=O,0,0.08123546,23272 -292171,CNC(=O)Oc1cc2c(cc1C(C)(C)C)CCC2,0,0.20030622,15946 -292178,CC1CC(=O)Nc2ccccc2N1,0,0.29561076,9644 -292231,CCCN(CCC)C(=O)C(c1ccccc1)C1(O)CCCCC1,0,0.27479073,10797 -292238,O=S(=O)(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0,0.41423088,4993 -292241,O=C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,0,0.16711664,18446 -292267,CCCC1(C)C(C#N)C(=O)NC(=O)C1C#N,0,0.21418428,14886 -292276,COc1cc2cc(C)c(Br)c(OC)c2cc1OC,0,0.71430296,651 -292290,Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1,0,0.11023329,22154 -292351,COC1OC2COC(c3ccccc3)OC2C(O)C1N,0,0.16176362,18831 -292352,CC1(C)OC2OC3C(CN)OC(c4ccccc4)OC3C2O1,0,0.23286244,13548 -292357,CCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.33410868,7771 -292361,Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1,0,0.63917303,1215 -292362,O=[N+]([O-])c1ccc(NN=Cc2ccccc2O)nc1,1,0.8989494,59 -292401,CC(CCc1ccccn1)C(=O)c1ccccc1,0,0.2518369,12246 -292425,NC(=O)C1(Nc2ccc(Br)cc2)CCCC1,0,0.21617298,14736 -292441,O=[N+]([O-])c1ccc(NN=Cc2ccc(O)cc2)nc1,0,0.79624814,263 -292448,CC(C)Cn1cnc2c(SCc3ccc(Cl)cc3)nc(N)nc21,0,0.32663572,8093 -292459,COCCCNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.22551516,14049 -292513,CC(=NNc1ccc([N+](=O)[O-])cn1)c1ccc(N)cc1,0,0.60009855,1619 -292516,O=C(Nc1ccccc1)OCCN1CCOCC1,0,0.22198592,14307 -292521,CC1NC(=O)NC(=O)C1Br,0,0.2353994,13373 -292525,O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1O,0,0.6329398,1265 -292530,O=c1cc(SCc2ccccc2)nc[nH]1,0,0.14986655,19693 -292531,CCCn1cnc2c(SCc3ccccc3Cl)nc(N)nc21,0,0.38918373,5725 -292555,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(Cl)c1O,0,0.5567544,2153 -292637,CCC1(C)COC(c2ccc3c(c2)OCO3)OC1,0,0.14783502,19848 -292657,O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1,0,0.49229613,3221 -292669,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.22405694,14158 -292676,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1,0,0.24254769,12848 -292684,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCCCC1,0,0.5955417,1659 -292689,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.4805884,3449 -292698,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.50248307,3041 -292705,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.15789804,19100 -292715,O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1,0,0.10882221,22232 -292717,CCN(CC)S(=O)(=O)c1ccc(C(O)=C(C#N)c2nc3ccccc3n2C)cc1,0,0.533643,2512 -292719,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC,0,0.28385556,10282 -292741,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.19939195,16022 -292744,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18758374,16877 -292777,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F,0,0.6710722,954 -292810,C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC,1,0.5658723,2022 -292816,COc1cc(OC)cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1,0,0.26307622,11525 -292819,Cc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C,0,0.21650028,14705 -292831,O=C(c1ccccc1)c1ccc2nc(-c3ccc(NC(=O)c4ccccc4Br)cc3)[nH]c2c1,0,0.66852164,973 -292843,COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1,0,0.42905137,4580 -292865,CCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1,0,0.15288335,19492 -292908,Cc1ccccc1Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O,0,0.22340052,14202 -292913,COC(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.15127516,19588 -292922,CCc1ccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)cc1,0,0.25615916,11961 -292934,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2cn(Cc3ccccc3)c3ccc(F)cc23)cc1,0,0.5709878,1939 -292938,C=CCC1[C@H](C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN1S(=O)(=O)c1ccc(C)cc1,0,0.22742736,13919 -292945,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2c2ccn(Cc3ccccc3)c2)cc1,0,0.5628652,2057 -292947,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccco2)cc1,0,0.35298014,7011 -292952,COc1ccc(N[C@@H]2CCN3C(=O)c4ccccc4[C@@H]3C[C@H]2O)cc1,0,0.4987831,3102 -292963,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.1282609,21121 -292971,O=C(COc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.112054214,22055 -292981,COCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1OCc1ccccc1,0,0.09204876,22941 -293002,CCOc1cc2[nH]c(=S)n(CCCN3CCN(C)CC3)c(=O)c2cc1OCC,0,0.32582203,8127 -293004,CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N(C[C@H]1CC[C@@H]([C@@H]2CC[C@H](CO)O2)O1)C(=O)c1ccc(C(C)(C)C)cc1,0,0.11682876,21763 -293007,COc1ccc2cc(C[C@@H]3CC[C@@H](CNC(N)=O)O3)ccc2c1,0,0.33334884,7809 -293014,O=C(NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1)Nc1ccc(Br)cc1,0,0.46106654,3846 -293023,CCCN1C(C)C(C(=O)OCC)=CN(Cc2ccc(Br)cc2)S1(=O)=O,0,0.30485383,9135 -293042,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(Br)cc1F,0,0.22204345,14302 -293047,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccccc1,0,0.23735683,13219 -293053,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1,0,0.16449013,18644 -293062,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(F)c(Cl)c1,0,0.16218364,18799 -293082,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.36768848,6473 -293088,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.426443,4651 -293092,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.34010708,7521 -293126,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.22180732,14320 -293146,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.17170805,18091 -293150,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3Br)cc2N)cc1,0,0.5019274,3049 -293163,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.14756505,19872 -293167,CCCN(CCC)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC,0,0.21376093,14912 -293194,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1,0,0.20795828,15370 -293208,CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OCC)no1,0,0.42423558,4709 -293209,CCOC(=O)C1CCN(c2c(N3CCN(c4ccccc4OC)CC3)c(=O)c2=O)CC1,0,0.30751786,9001 -293211,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC(C)CC)cc3)c(=O)c2=O)CC1,0,0.18149821,17336 -293235,CCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.24524738,12669 -293243,COc1cc(-c2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC,0,0.16681574,18463 -293249,Cc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1,0,0.24705872,12545 -293250,NC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2,0,0.31393376,8686 -293254,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1,0,0.24996561,12356 -293255,CCC(=O)N1CCc2cc(S(=O)(=O)N(CC)c3cccc(C)c3)ccc21,0,0.28210682,10373 -293272,CC(C)c1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,0,0.5591996,2110 -293275,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1,0,0.27568072,10742 -293286,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)C1,0,0.13423364,20714 -293307,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.20259841,15779 -293311,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.23435642,13450 -293322,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.23049887,13706 -293353,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.27498302,10791 -293354,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3,0,0.19512089,16323 -293373,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21093203,15113 -293388,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21054986,15156 -293392,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.34257528,7411 -293404,C=CCNc1cc(F)ccc1S(=O)(=O)NCC=C,0,0.30433458,9158 -293414,C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)O,0,0.19949566,16016 -293421,O=S(=O)(c1ccccc1Br)N(Cc1ccccc1)CC(O)COCc1ccccc1,0,0.2465417,12582 -293429,C=CCN(c1ccccc1C(=O)OC)S(C)(=O)=O,0,0.2618635,11600 -293431,Cc1ccccc1N1C(=O)CC(Sc2nnc(-c3ccccc3)o2)C1=O,1,0.25571227,11997 -293437,Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,0,0.59523547,1660 -293450,Cc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O,0,0.34669718,7243 -293475,COc1cc(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)cc(OC)c1,0,0.35827997,6809 -293477,COc1ccc2c(c1)CN(C)S(=O)(=O)c1ccccc1-2,0,0.47763056,3508 -293484,CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.2508219,12288 -293488,C#CCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O,0,0.23823492,13157 -293489,COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F,0,0.16819727,18350 -293494,CCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.21151473,15057 -293497,CCCCNS(=O)(=O)c1ccc(Br)cc1N1CCC[C@H]1CO,0,0.30017737,9379 -293520,COc1ccc(CNc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1,0,0.56270176,2065 -293530,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1,0,0.533758,2508 -293546,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.43777642,4393 -293555,CN(C)C(=O)c1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.5577471,2143 -293565,CCCCCCC(=O)N(O)C1CC(=O)N(Cc2ccccc2)C1=O,0,0.09606899,22799 -293580,C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1,0,0.64427763,1174 -293594,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1,1,0.961954,8 -293596,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.59424186,1669 -293599,COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21,0,0.85813874,118 -293608,COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1,0,0.81548476,212 -293632,CC(C)c1nc2oc3c(N4CCN(C)CC4)ncnc3c2c2c1CCC2,0,0.6117769,1499 -293660,COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.40234938,5316 -293708,COc1ccc(C2CC(c3ccccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.9386251,25 -293712,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1,0,0.21539159,14784 -293717,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1,0,0.19063796,16668 -293740,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(Cl)c2)cc1,1,0.9386248,26 -293742,COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,0,0.7729092,359 -293750,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.52804136,2603 -293796,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,0,0.77784985,339 -293797,O=c1ccc2ccc(O)cc2o1,0,0.36910954,6423 -293811,CCCCC1SC(N)=NC1=O,0,0.23180035,13621 -293815,O=[N+]([O-])c1ccc2c(c1)C(=Nc1ccccc1)c1ccccc1-2,0,0.73671156,525 -293822,O=C(O)C1C2CC3OC(=O)C1C3C2,0,0.109546356,22188 -293823,COC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.27352208,10866 -293853,Oc1c(Cl)c(Cl)c2ncccc2c1Cl,0,0.82904565,172 -293865,O=C(CN1CCN(CC(=O)c2ccccc2)CC1)c1ccccc1,0,0.2303413,13720 -293869,COc1ccc(NS(=O)(=O)N2CCCCC2)cc1,0,0.15828735,19070 -293870,OC(Cc1ccncc1)c1ccccc1Cl,0,0.30874118,8945 -293881,Cc1cccc(S(=O)C(c2ccccc2)c2ccccc2)c1,0,0.4350265,4452 -293890,CCOC(=O)C1=NNC(=O)C1,0,0.1722128,18050 -293906,CN1NC(=O)CC1c1ccccc1,0,0.22327262,14211 -293933,S=C(Cc1ccccc1)N1CCOCC1,0,0.28995275,9939 -293960,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.14621305,19955 -293961,Cc1c(N)cc2c(c1N)C(C)(C)CC2(C)C,0,0.41373044,5006 -293965,CCC1(CC)COP(=O)(OCC(Cl)CCl)OC1,0,0.46279106,3810 -293984,Cc1ccc(OC(=O)CCC(=O)Oc2ccc(C)cc2C)c(C)c1,0,0.37658095,6159 -293985,CCOC(=O)C1(C(=O)OCC)C(C(=O)c2ccccc2)C1c1ccccc1,0,0.23593204,13330 -293990,CCCC1SCC(C)(C)NC1=O,0,0.2519686,12238 -293991,CC1(C)CSC(C)(C)C(=O)N1,0,0.24944602,12400 -294002,CC(=O)Nc1ccc2c(c1)C(=Nc1ccc(C)cc1)c1ccccc1-2,0,0.74039704,505 -294012,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.10745334,22306 -294056,Cc1cc(=O)oc2c(C)cc(C(C)(C)C)cc12,0,0.5364901,2458 -294069,CC1(C)CCCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1,0,0.27553537,10755 -294070,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)COCC(=O)O,0,0.118990295,21644 -294072,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,0,0.3251308,8148 -294093,O=C1OC(c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,0,0.6694656,971 -294128,CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1750461,17811 -294133,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.2727264,10927 -294172,CCC1(CC)CNC(=O)NC1,0,0.30373687,9185 -294175,CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C,0,0.32434243,8188 -294178,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1,0,0.5279928,2605 -294198,CCC1([N+](=O)[O-])COC(c2ccc(C(C)C)cc2)OC1,0,0.26950434,11115 -294203,CCOC(=O)C1(c2ccccc2)CCN(CC(O)c2ccc(NC(C)=O)cc2)CC1,0,0.28171813,10397 -294224,O=c1[nH]c2cc(Cl)c(Cl)cc2o1,0,0.40312767,5288 -294229,COc1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)ncn1,0,0.37132955,6347 -294299,Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1,0,0.3554216,6916 -294304,CC(=O)N(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1,0,0.31106573,8832 -294309,CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O,0,0.11870226,21657 -294316,COc1ccc(OC)c(C(=O)C(=O)c2cc(OC)ccc2OC)c1,0,0.35664353,6866 -294332,Cc1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.33889356,7580 -294333,O=[N+]([O-])c1ccc(-c2cccnc2)cc1,0,0.26106277,11647 -294334,CCc1ccc2c(c1)C(=O)CCC2,0,0.26857942,11179 -294348,Cn1c(=O)c2nc(SCCO)n(C)c2n(C)c1=O,0,0.12768362,21167 -294351,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1,0,0.35068685,7105 -294367,COC(=O)c1cc2ccccc2c([N+](=O)[O-])c1O,0,0.5672752,1992 -294433,O=C(CCSCCC(=O)NN=Cc1ccccc1O)NN=Cc1ccccc1O,0,0.903743,53 -294457,N#CC(=C(O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.5896254,1724 -294468,N#CC(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)C(N)=O,0,0.35515386,6926 -294473,Cc1cccc2c1NC(=O)C2=O,0,0.51331437,2858 -294478,O=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1,0,0.5112056,2899 -294479,O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,1,0.7946709,273 -294488,CC1=CC(C)(C)NC(=S)N1CCO,0,0.34889203,7159 -294504,O=C(O)c1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.30954403,8909 -294529,Nc1ccc(CCc2ccccn2)cc1,0,0.21137615,15071 -294540,CCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.23213765,13597 -294544,c1coc(-c2nc3ccccc3s2)c1,0,0.4615972,3837 -294553,N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,0,0.44555554,4197 -294571,Cc1ccc(Cc2ccccc2C(=O)O)cc1,0,0.199162,16042 -294578,c1ccc(CNc2ncnc3[nH]ncc23)cc1,0,0.3590764,6782 -294593,Nc1ccc2ccccc2c1C(=O)c1ccccc1,0,0.64977247,1127 -294621,CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)cc1,0,0.30529106,9110 -294637,COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2C)CC1,1,0.47977528,3467 -294649,COc1ccccc1C(=O)OCCc1ccccc1,0,0.27185154,10982 -294653,OCC1(CO)CCCC(CO)(CO)C1O,0,0.34526145,7311 -294656,O=C(NC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.22470318,14109 -294667,CCC1([N+](=O)[O-])COC(c2ccc(OC)cc2)OC1,0,0.23955777,13049 -294669,COc1cc2c(cc1OC)C1c3ccc(OC)c(OC)c3OCC1(O)C2,0,0.5623344,2070 -294687,CN(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0,0.37510175,6211 -294696,Cn1cnnc1SCc1ccc(C(=O)N/N=C(/CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1,0,0.104161285,22456 -294702,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC,0,0.7248783,581 -294721,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.29330844,9771 -294723,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0.23724131,13231 -294738,O=C1OCCC1=Cc1ccccc1,0,0.30082193,9344 -294749,O=C(O)CCC1(CCC(=O)O)CCCC(CCC(=O)O)(CCC(=O)O)C1=O,0,0.077719525,23376 -294760,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(/C)c3ccc(-n4ccnc4)cc3)c2)cc1,0,0.33569026,7707 -294766,CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.7652923,384 -294769,Cc1c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12,0,0.62029964,1393 -294781,CCOC(=O)C1=CNS(=O)(=O)NC1c1cccc(O)c1,0,0.21056108,15155 -294785,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.23567557,13352 -294786,COc1ccc(CNS(=O)(=O)c2ccc(F)cc2Br)cc1,0,0.3207724,8338 -294787,C#CCNS(=O)(=O)c1ccc(F)cc1Br,0,0.21374999,14913 -294788,O=S(=O)(NCCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Br,0,0.29888713,9461 -294806,C=C1[C@H](C)CN[C@H]1CCO,0,0.340094,7522 -294810,O=c1cc2c(c(-c3ccccc3)n1Cc1ccccc1)[C@H](CCO)NC2,0,0.4705575,3637 -294817,COC(=O)c1ccc2c(c1C(=O)OC)CN(S(=O)(=O)C(C)(C)C)[C@@H]2CCO,0,0.13731888,20515 -294832,CC(C)(C)S(=O)(=O)N1C[C@H]2CC/C=C\C/C(c3ccccc3)=C\2[C@@H]1CCO,0,0.25721058,11885 -294844,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@H]1CCO,0,0.26453233,11412 -294853,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@@H]1CCO,0,0.27738994,10645 -294854,CCOC(=O)c1cc2c(c(CCO)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2,0,0.21660842,14692 -294867,CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1,0,0.6998437,746 -294901,COc1ccc(C=C(C(=O)O)c2ccc(OC)cc2)cc1,0,0.57418406,1899 -294915,CCCCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.16763388,18397 -294921,O=[N+]([O-])c1cccc(C=NN2CCCCCC2)c1,0,0.23605308,13319 -294935,O=[N+]([O-])c1cc(C=NN2CCCCCC2)ccc1Cl,0,0.24732602,12521 -294938,O=C(O)c1ccc(C=NN2CCCCCC2)cc1,0,0.14344867,20103 -294946,S=C(c1ccc2c(c1)OCO2)N1CCN(c2cccc(Cl)c2)CC1,1,0.394979,5556 -294971,CC1(CCO)C(=O)NC(=S)NC1=O,0,0.1836049,17184 -294998,N#CCc1ccnc2ccccc12,0,0.38028783,6034 -295004,Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O,0,0.61123174,1503 -295099,C=CCn1c(SC)nccc1=O,0,0.24458465,12706 -295111,COc1cc2cncc(Cc3ccccc3)c2cc1O,0,0.61104035,1505 -295128,CN(C=O)c1ccc(CSc2ccccc2)cc1,0,0.40998235,5095 -295148,C=CCN(CC=C)C(=O)CCN1CC1C,0,0.27998123,10493 -295153,Fc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.46735176,3716 -295159,OCC1OC(n2cnc3c(SCc4ccccc4)nc(F)nc32)C(O)C1O,0,0.33545431,7713 -295246,COc1ccc2c(c1)OCC(O)(c1ccccc1)C2=O,0,0.5855205,1770 -295273,Nc1c(Cl)cc2c(c1Br)Cc1ccccc1-2,0,0.74891037,455 -295275,CC1(O)CC(C)(C)C(C#N)C(=O)N1,0,0.18366452,17177 -295330,COc1ccc(COCCCCCN(OCc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.20664617,15470 -295332,C=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C,0,0.17676833,17696 -295336,COc1ccc(CON(CCCCCOCc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.20664617,15471 -295348,O=C(NOCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.2328408,13550 -295357,C=CCONC(=O)Cc1ccccc1,0,0.30222875,9267 -295389,COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1OC,0,0.49269232,3215 -295402,N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O,0,0.24538238,12658 -295403,CCc1c(Cl)nc(N)nc1Nc1ccccc1C,0,0.5464768,2313 -295431,Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O,0,0.31916308,8421 -295438,CC(C)Cn1cnc2c(SCc3ccccc3F)nc(N)nc21,0,0.122567,21461 -295442,O=c1[nH][nH]c(=O)c(Cl)c1Cl,0,0.28651446,10135 -295465,Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1,0,0.3844769,5896 -295474,CCCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.43196836,4529 -295478,CCCCn1cnc2c(SCc3ccc(Br)cc3)nc(N)nc21,0,0.3717221,6324 -295487,COc1cc2c(cc1OC)C(O)C(O)(CO)C(C(=O)O)C2c1cc(OC)c(OC)c(OC)c1,0,0.6895796,810 -295492,O=C1CCN(Cc2ccccc2)C(=S)N1,0,0.21987255,14467 -295501,CSc1nc(Cl)c(Br)c(N2CC2)n1,0,0.37604234,6170 -295503,CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1,0,0.6150691,1460 -295516,CC1CC(=O)NC(=O)N1Cc1ccccc1,0,0.24558845,12646 -295535,CCCCn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.29068255,9896 -295558,Fc1ccccc1CSc1ncnc2c1ncn2C1CCCCO1,0,0.10703377,22323 -295582,Oc1c(Br)cc(-c2ccccc2)cc1Br,0,0.47596267,3531 -295636,Cc1ccc(Nc2cc(Cl)nc(N)n2)c([N+](=O)[O-])c1,0,0.59926134,1624 -295648,O=C(CCCc1ccccn1)c1ccccc1,0,0.29359457,9749 -295665,CN(C)Cc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.33491126,7740 -295668,Cn1nc(C(=O)O)c(=O)n(C)c1=O,0,0.14852048,19802 -295686,CCC1(c2ccccc2)C(=O)N=C(N)N(C#N)C1=O,0,0.16706242,18452 -295726,COc1ccc(-c2ccc3n2Cc2cnnn2-c2ccccc2-3)cc1,0,0.60717905,1542 -295728,CC1c2ccccc2-n2nncc2CN1C,0,0.29332924,9769 -295963,C=CCN1C=C(C(C)=O)C(=O)CC1,0,0.22176547,14322 -295974,COC(=O)C1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O,0,0.17487669,17828 -295975,COC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O,0,0.22472239,14106 -295980,COC(=O)c1cc2c([nH]c1=O)CCCC2=O,0,0.33334935,7808 -296019,CCC1CN1P(=S)(N1CC1CC)N1CC1CC,0,0.32527375,8142 -296052,NC(=O)C1C(=O)c2ccccc2C1(C[N+](=O)[O-])c1ccccc1,0,0.45163047,4068 -296056,Cc1ccccc1N(C=O)c1ccccc1C,0,0.60573226,1562 -296074,COc1ccc(NP2(=O)NCCCN2)cc1,0,0.16934645,18260 -296082,O=c1[nH]c2nc(Cl)nc(Cl)c2[nH]1,0,0.4995427,3090 -296162,COc1ccc(C)cc1NS(=O)(=O)c1ccccc1,0,0.3790711,6078 -296175,COC1OC(CO)C(N=C(C)C)C1O,0,0.4247782,4697 -296179,O=C(O)c1cccc2c1-c1ccc(Cl)cc1C2,0,0.20867965,15314 -296201,CCOC(=O)c1cnc[nH]c1=O,0,0.16917375,18273 -296206,OC1Cc2ccccc2C1Nc1cccc(C(F)(F)F)c1,0,0.40885592,5123 -296207,N#Cc1ccc(NC2c3ccccc3CC2O)cc1,0,0.4730938,3584 -296217,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.36577564,6551 -296222,O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Cl)c(NC(=O)C(F)(F)F)cc21,0,0.77535105,350 -296229,CC(=O)C1CCC2(O)C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.2850256,10215 -296253,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nccs1,0,0.66082513,1029 -296264,Cc1cccc(NP2(=O)NCCCN2)c1,0,0.14698225,19905 -296282,CCNC1(C#N)CCN(Cc2ccccc2)CC1,0,0.23257649,13570 -296294,Nc1ccc2c(c1)C(O)c1ccc(Cl)cc1-2,0,0.60857576,1530 -296316,CC(C)NC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.2872213,10090 -296338,O=C(O)c1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2,0,0.2940247,9720 -296342,Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2,0,0.7144258,649 -296345,COc1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.84188706,144 -296374,CC(C)N1CCC(=O)NC1=O,0,0.15117314,19593 -296387,CC1C(C)N(C(=O)CCCl)c2ccccc2N1C(=O)CCCl,0,0.80318415,242 -296401,CCCCCCOC(=O)CC1CC(C(C)=O)C1(C)C,0,0.23141518,13642 -296402,COC(=O)C(C(=O)OC)C(CC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.17463782,17856 -296413,O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1,0,0.08067784,23291 -296422,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)(C(=O)CO)CCC12O,0,0.22285502,14242 -296427,NC(=O)c1cnccc1C=Cc1ccccc1,0,0.6818781,868 -296439,CN1OC[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.47338405,3575 -296440,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2cc(Cl)cc(Cl)c2)c1,0,0.56954986,1961 -296451,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2S(=O)(=O)c2ccccc2C)c1,0,0.6724692,939 -296474,Cc1ccccc1C(=O)N1Cc2cnnn2-c2ccccc2C1C#N,0,0.5756651,1874 -296481,CC(=O)Nc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.580592,1818 -296489,O=C(c1cccc(Cl)c1)N1CCC2CC1c1cc(-c3ccccc3)ccc12,0,0.43877938,4369 -296514,COCC(=O)N1CCC2CC1c1cc(Cl)ccc12,0,0.2021229,15813 -296527,C=CCOC(=O)N1CCC2CC1c1cc(-c3cccc(C)c3)ccc12,0,0.28858575,10015 -296534,CN1OC[C@@H]2CN(Cc3ccc(Cl)cc3)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.27876228,10560 -296538,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,0,0.19946705,16018 -296539,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2ccccc2)c1,0,0.5102149,2916 -296556,CCCCN1C(=O)C(C(=O)OCC)CC2=C1CCCC2=O,0,0.15841053,19059 -296560,Cc1cn(CC(=O)NCc2ccccc2)c(=O)[nH]c1=O,0,0.14993055,19690 -296631,CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,1,0.6631225,1012 -296640,COc1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2,1,0.8625173,113 -296652,CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2ncnc3nc[nH]c23)C(O)C1O,0,0.26070154,11666 -296760,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1,0,0.20843846,15344 -296816,Cc1cc(C)c2c(ccc3ccccc32)n1,0,0.6536292,1096 -296829,COc1ccccc1C=NNc1nc(C)cc(=O)[nH]1,0,0.54586965,2319 -296845,Cc1cc(C=O)c(C)c2c1[nH]c1ccccc12,0,0.7544164,434 -296855,CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(B(O)O)c2)CC1,0,0.20100756,15877 -296873,CCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C,0,0.18870889,16797 -296880,CC1C(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1,0,0.24347866,12771 -296891,CCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.8868846,75 -296919,CN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1,0,0.43715826,4414 -296933,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,0,0.5673482,1988 -296948,CC(=O)N(C)c1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.26479957,11398 -297011,NC(=S)NN=C1CCCC(C(F)(F)F)C1,0,0.29553956,9647 -297019,O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)c1cccc([N+](=O)[O-])c1,0,0.87874943,84 -297023,Cc1nc(CN2CCCCC2)c(O)c(=O)[nH]1,0,0.30524483,9114 -297024,O=c1[nH]cnc(CN2CCCCC2)c1O,0,0.2288972,13821 -297031,Cn1c(=O)c2[nH]c(CCC3CCCC3)nc2n(C)c1=O,0,0.13044086,20977 -297040,COc1ccc(C2(OC)Oc3cc(OC)ccc3C(=O)C2(O)OC)cc1,0,0.64853185,1139 -297054,Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O,1,0.8770836,87 -297059,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,1,0.42083448,4821 -297063,CCOc1ccccc1C1NC(=O)c2ccccc2N1,1,0.67735684,899 -297084,Nc1nc(=S)c2ncn(C3OC(CO)CC3O)c2[nH]1,0,0.31190106,8790 -297119,Cc1ccc2nc(Cl)cc(=O)n2c1,0,0.3200787,8373 -297120,Cc1ccc(N(O)C(C)(C)C)cc1,0,0.2480198,12480 -297170,O=C1CCc2cc(Br)ccc2O1,0,0.2961488,9618 -297192,O=C(CCCC(=O)NN=Cc1cccc(O)c1)NN=Cc1cccc(O)c1,0,0.53189826,2545 -297195,CCOc1cc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(O)c(OCC)c2)ccc1O,0,0.704711,713 -297263,COc1ccc(C(=O)C(C)C(C)=O)c(OCc2ccccc2)c1OC,0,0.16544567,18575 -297284,Cc1cn(C2CCCCO2)c(=O)nc1NO,0,0.19130239,16618 -297301,CCOc1cc2c(cc1O)C(=NOC)CC1C2CCC2(C)C(O)CCC12,1,0.48473665,3370 -297316,COCCN1CCC(CO)C1,0,0.2929016,9783 -297325,Cc1ccc2c(C)c(C)c(=O)n(C)c2c1,0,0.48042002,3454 -297333,NC1=NC(=O)C(=Cc2ccccc2)S1,0,0.43052548,4554 -297366,CC(=O)c1ccc(OC(=O)Oc2ccc(C(C)=O)cc2)cc1,0,0.29076174,9891 -297374,COc1cc(C)c2c(c1OC)C(=O)CC2,0,0.5011609,3062 -297385,O=[N+]([O-])c1cc2c(c3cccnc13)COCO2,0,0.4942029,3184 -297410,CCOc1ccc(NC(=O)N(O)C2(C#N)CCCCC2)cc1,0,0.21357782,14922 -297438,CN1C(=O)N(C)C(=O)C(NS(=O)(=O)c2ccc(N)cc2)(c2ccccc2)C1=O,0,0.4487299,4132 -297453,COc1ccc(C2=Nc3ccccc3C2(O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.5269972,2620 -297455,COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1,0,0.57845914,1844 -297468,Cc1ccc(N2CCNCC2C)cc1,0,0.24722059,12532 -297493,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1,0,0.35611778,6878 -297501,CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CC2CCC(C)CC2)CC1,0,0.24609783,12615 -297513,CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCC(C)(C)C)CC1,0,0.18430087,17129 -297521,COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC,0,0.27646595,10696 -297581,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cc(Cl)ccc3OCc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)n1,0,0.2172829,14647 -297591,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3OCc3ccc(Cl)cc3Cl)[C@@H](O)[C@H]2O)n1,0,0.23366596,13482 -297609,Cc1ccc(C(C)C)c(O)c1C(=O)O,0,0.17195328,18070 -297617,COc1cc(O)c(C(C)=O)c(OC)c1,0,0.36183766,6680 -297620,COc1cc(C(C)=O)cc(OC)c1O,0,0.35766324,6830 -297630,COc1cc(/C=C/C(=O)O)cc(OC)c1OC,0,0.45920238,3889 -297633,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,0,0.16221227,18797 -297635,COc1ccc(C(=O)O)cc1OC,0,0.098160885,22708 -297652,O=C1NC(Cc2ccc(O)cc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc(Cl)ccc21,0,0.45568794,3984 -297678,Cc1ccc2oc3ccccc3c(=O)c2c1,0,0.54851854,2281 -297680,CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0,0.22838439,13856 -297696,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,0,0.06308112,23647 -297713,COc1ccccc1C=CC(=O)C=Cc1ccccc1OC,1,0.77587456,348 -297726,CSCCC1NC(=O)C(C(C)=NNC(N)=O)=C1O,0,0.25242403,12202 -297739,CCOC(=O)N1C(=O)NC(=O)C1c1ccc(Cl)cc1,0,0.31017306,8875 -297746,O=[N+]([O-])c1ccc2c(c1)C(=NO)c1cc(Cl)c(Cl)cc1-2,0,0.7625084,393 -297787,COc1cc([N+](=O)[O-])c2nc(C=NNC(N)=S)ccc2c1,0,0.7157733,642 -297788,Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,1,0.44343716,4252 -297794,COC1OC(CO)C(N(C)C(C)=O)C1O,0,0.26041996,11684 -297805,O=C(Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)c1ccccc1,0,0.4440826,4239 -297817,Brc1ccc2ncc3ccccc3c2c1,0,0.53243995,2537 -297832,Nc1cc2[nH]c(=O)c3ccccc3c2cc1Br,0,0.6889082,817 -297833,O=c1[nH]c2ccccc2c2ccc(Cl)cc12,0,0.59806347,1633 -297835,NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1,0,0.33085686,7911 -297838,COc1ccc(C(=O)c2ccccc2C(=O)c2ccccc2)cc1,0,0.45998973,3874 -297842,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,0,0.38759992,5784 -297857,COc1ccccc1NP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.26638734,11300 -297989,OCC(O)C(O)CC1SCCS1,0,0.3050452,9126 -298007,COc1ccccc1C=NN=Cc1ccccc1O,0,0.6633964,1009 -298077,CC=C(CC)C1(CCC)C(=O)NC(=S)NC1=O,0,0.17264219,18009 -298115,COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1,0,0.38783324,5775 -298119,CC1CNC(=S)N(c2ccccc2)C1=O,0,0.2100432,15210 -298120,CCOc1ccc(N2C(=O)C(C)CNC2=S)cc1,0,0.23133785,13645 -298128,O=C1CSC(=S)N1N=Cc1cccc2ccccc12,0,0.5585665,2125 -298149,[O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1,0,0.4914745,3234 -298150,CN(NC(=O)NN(C)C(=O)c1ccccc1)C(=O)c1ccccc1,0,0.2620007,11591 -298156,O=[N+]([O-])c1ccc(S(=O)Cc2ccccc2)c([N+](=O)[O-])c1,1,0.533115,2523 -298166,Cc1[nH]nc(-c2cccnc2)c1N=NN(C)C,1,0.25365636,12115 -298178,CC(C)n1cc(C#N)c(N)n1,0,0.2831839,10315 -298183,O=C(O)c1cccc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2,0,0.35581923,6894 -298185,O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO)C(F)(F)F,0,0.71361154,657 -298205,COC(=O)C(C(=O)OC)C1C=CCN(C(C)=O)C1,0,0.25202513,12233 -298218,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O,0,0.23041408,13712 -298227,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(F)cc3)c2S1(=O)=O,0,0.22294085,14236 -298235,Cc1cc(C(C)(C)C)ccc1Oc1cccc2c1S(=O)(=O)N(C1CCCC1)CC(COCc1ccccc1)O2,0,0.42870346,4590 -298242,Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1,0,0.3248349,8163 -298251,C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1F)[C@H](O)c1ccccc1,0,0.2695641,11110 -298261,CCCCCCCCNS(=O)(=O)CCNCc1ccccc1,0,0.44067648,4324 -298282,Cc1cccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1,0,0.27978528,10509 -298283,COc1ccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)cc1,0,0.27926585,10535 -298287,O=S(=O)(c1ccc(Br)cc1F)N1CCC(O)CC1,0,0.17000343,18207 -298297,O=C(Cn1cc(COc2ccc(Br)cc2[N+](=O)[O-])nn1)c1ccc(O)cc1,1,0.26641557,11297 -298304,O=Cc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.5297682,2575 -298311,COc1ccc(C=O)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c1,0,0.33979192,7540 -298316,COc1cc(C=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.40259963,5309 -298318,CCCCCCCCNS(=O)(=O)CCNC1CCCCC1,0,0.40223494,5322 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/metrics.json deleted file mode 100644 index 3c7d65465d241dd9f2b30799727dc0be8a63f9a9..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:03958c26c27d473b33163ff1ce8c0c419ae87b77016067f5ce16765d5e30641d -size 1559 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/predictions.csv deleted file mode 100644 index 821ad5d89c02a3f0ae28aec8fbf3a4694cad14a2..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_4/predictions.csv +++ /dev/null @@ -1,24137 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -29,Nc1c2c(nc3ccccc13)CCCC2,0,0.51490724,2935 -31,Nc1c2c(nc3ccccc13)CCCC2,0,0.51490724,2936 -52,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.76264745,422 -56,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.279491,10862 -61,COc1ccc(C(=O)N2CCCC2=O)cc1,0,0.18829718,17218 -75,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.22868538,14232 -89,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.13713257,20965 -104,NC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.18250495,17631 -107,NC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.18250495,17632 -117,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0,0.36467388,6866 -134,Clc1cccc(Cl)c1NC1=NCCN1,0,0.30489615,9456 -139,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0,0.18961519,17103 -143,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0,0.11080759,22459 -145,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.36228558,6955 -157,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0,0.341765,7755 -162,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0,0.5312186,2680 -174,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.33562005,8021 -184,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.44926915,4304 -212,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0,0.13443652,21165 -219,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.32073432,8705 -241,NCCc1ccc(O)c(O)c1,0,0.30180156,9630 -242,NC(=O)NO,0,0.26947698,11451 -244,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0,0.2840684,10567 -258,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.45824793,4093 -277,N=c1nc(N2CCCCC2)cc(N)n1O,0,0.23407136,13873 -303,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.2852443,10493 -308,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.25293598,12517 -315,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.12006691,21995 -327,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0,0.31936565,8763 -329,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0,0.35350367,7293 -336,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,0.56910866,2133 -341,CC(C)NCC(O)COc1cccc2[nH]ccc12,0,0.2405872,13406 -352,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.2869161,10408 -364,NC(=O)c1cnccn1,0,0.17036091,18563 -383,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0,0.17430504,18237 -384,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0,0.17430504,18238 -390,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.22682482,14363 -394,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,0.25766805,12223 -403,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0,0.3303997,8239 -419,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0,0.19551772,16658 -446,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0.22080962,14765 -448,NCCc1ccc(O)cc1,0,0.2915024,10177 -450,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0,0.69822496,817 -465,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.40472573,5566 -466,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.40472573,5567 -480,Brc1c(NC2=NCCN2)ccc2nccnc12,0,0.38025936,6314 -481,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.48795453,3463 -485,C=CC(N)CCC(=O)O,0,0.33095986,8213 -486,C=CC(N)CCC(=O)O,0,0.33095986,8214 -509,CC1=CC(=O)c2ccccc2C1=O,0,0.7524046,475 -518,Cc1cccc(Nc2ccccc2C(=O)O)c1C,0,0.1230364,21837 -537,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.3917604,5954 -549,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.44116855,4508 -581,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0,0.61354893,1576 -614,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0.2459751,13029 -621,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2,0,0.37608442,6433 -626,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.5079732,3086 -633,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.43823764,4587 -661,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0,0.28302827,10633 -662,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.7442151,520 -670,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0,0.75759965,446 -689,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,0,0.4766259,3692 -697,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0,0.27089486,11364 -707,CCC(=O)c1ccc(O)cc1,0,0.3099533,9199 -714,O=C(O)CCCc1ccccc1,0,0.22871546,14228 -729,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,0,0.4489794,4308 -734,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.6130025,1584 -738,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,0,0.38503858,6166 -752,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0,0.4424249,4476 -772,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0,0.39223805,5937 -773,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.14829504,20179 -803,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.089066096,23369 -820,CCC(N)Cc1c[nH]c2ccccc12,0,0.3249524,8488 -824,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.13907692,20833 -826,CCCCCCC(O)C/C=C/CCCCCCCC(=O)O,0,0.43794006,4597 -833,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0,0.18774782,17254 -836,NCCCCCC(=O)O,0,0.21541525,15124 -841,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0,0.13289757,21254 -842,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0,0.13289757,21255 -855,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,0.2864461,10429 -859,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0.22267176,14640 -875,COc1nc(C)nc(Cl)c1NC1=NCCN1,0,0.39210588,5939 -879,CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,0,0.27830365,10918 -910,C#CCN(C)Cc1ccccc1,0,0.2946331,10014 -916,CCN(CC)CCOC(=O)c1ccc(N)cc1,0,0.27068186,11373 -925,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0,0.2561591,12325 -934,C[n+]1ccccc1/C=N\O,0,0.46737003,3872 -949,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.24444747,13147 -955,c1ccc(CC2=NCCN2)cc1,0,0.24998045,12734 -959,Cn1cc[nH]c1=S,0,0.16110218,19274 -963,Nc1ccc(C(=O)NCC(=O)O)cc1,0,0.15715422,19548 -986,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0,0.349085,7457 -995,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,0,0.4217248,5027 -1000,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.21257997,15320 -1003,CCN1C(=O)N[C@@H](c2ccccc2)C1=O,0,0.19776063,16494 -1027,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0,0.3906573,5989 -1034,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0,0.30117977,9664 -1037,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.280344,10810 -1038,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C,0,0.2368006,13676 -1039,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.44441524,4426 -1043,COc1ccc(C(=O)c2ccccc2O)c(O)c1,0,0.67697936,975 -1050,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0,0.1859998,17382 -1054,NCc1ccc(S(N)(=O)=O)cc1,0,0.28553978,10473 -1057,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.32635176,8410 -1073,Cn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O,0,0.1367106,20997 -1110,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.13387613,21203 -1118,CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.2919079,10148 -1126,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,0,0.5267802,2758 -1130,O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0,0.9472672,21 -1145,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0,0.32096127,8691 -1180,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.3466116,7558 -1181,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.3466116,7559 -1184,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1,0,0.28726393,10392 -1185,CCCCc1cc2ccccc2c(OCCN(C)C)n1,0,0.31324616,9068 -1187,COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1,0,0.30617356,9393 -1217,C[N+]1([O-])[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.21015286,15495 -1240,CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1,0,0.2176037,14988 -1248,COc1cc(C)nc(-n2nc(C)cc2OC)n1,0,0.19934198,16362 -1270,CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,0,0.21185194,15368 -1281,NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O,0,0.23556851,13767 -1282,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.1896554,17098 -1286,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0,0.21437082,15204 -1289,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,1,0.81060237,254 -1296,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0,0.13515857,21108 -1305,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C,0,0.1213435,21929 -1310,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0,0.1928889,16858 -1339,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.7662684,412 -1359,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0.21487044,15169 -1371,CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,0,0.17727402,18031 -1391,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1,0,0.19856144,16418 -1401,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)NC[C@@H](O)CO)c1I)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)NC[C@@H](O)CO)c1I,0,0.44929644,4303 -1433,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.12317872,21826 -1436,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.2493567,12778 -1438,CNCCCCOc1ccccc1Cc1ccccc1,0,0.25444636,12426 -1449,C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1,0,0.3036705,9516 -1469,c1ccc2c(c1)Nc1ccccc1S2,0,0.3797877,6326 -1485,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.41921857,5103 -1499,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0,0.41580045,5201 -1508,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0,0.12894522,21479 -1514,O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,0,0.40115944,5669 -1515,O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,0,0.40115944,5670 -1560,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0,0.28886157,10312 -1603,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.17650592,18074 -1610,Fc1ccccc1CSc1nncn1NCc1cccs1,0,0.08024893,23616 -1612,COc1ccc(OC)c(N2Cc3ccccc3C2)c1,0,0.42436856,4943 -1624,Cc1cc2n(c(=O)c1C#N)CCCN2c1ccccc1,0,0.35414732,7267 -1643,O=C(Nc1ccc(Cl)cc1)OCc1ccccn1,0,0.26677385,11644 -1644,Cc1ccc(CN2CCN(/N=C/c3ccco3)CC2)c(C)c1,0,0.26190904,11968 -1652,CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)C2C1,0,0.32456768,8508 -1655,O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3,0,0.3491401,7450 -1689,CCCCCCCCS(=O)c1sc2nc3c(cc2c1N)CCCC3,0,0.5564054,2310 -1697,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C)cc1,0,0.4696933,3824 -1700,CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,0,0.6352595,1331 -1715,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Cl)cc1,0,0.34168196,7760 -1719,N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23180173,14020 -1720,Cn1cc(Cl)c(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)n1,0,0.6618575,1098 -1738,CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC,0,0.23791076,13591 -1761,CC/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1,0,0.35264027,7323 -1785,O=C1c2ccccc2NC(c2ccccn2)N1c1ccccc1F,0,0.51948696,2877 -1840,Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.16029571,19325 -1841,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.13587706,21056 -1853,Nc1nc(SCc2ccccc2Cl)ns1,0,0.26023972,12065 -1860,CC(C)CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.12777355,21537 -1873,Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1C,0,0.20260988,16126 -1876,Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1,0,0.1965401,16586 -1877,Cc1cc(N2C(=O)C3CC=CC(C)C3C2=O)no1,0,0.15594545,19625 -1880,Cn1cc(Br)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1,0,0.28508228,10501 -1886,CC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.16975917,18620 -1940,CCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)o2)ccc1Cl,0,0.6058761,1666 -1969,COc1ccc(-c2c(Cl)nc(NCc3ccccc3)c(=O)n2-c2ccccc2)cc1OC,0,0.6173036,1532 -1977,Cc1sc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)nc1-c1ccccc1,0,0.26829106,11537 -2007,Cc1cc2c(NCC(C)O)ncnc2s1,0,0.40036717,5693 -2022,COC(=O)C(NC(=O)c1ccc(C)cc1)(Nc1cccc(C)n1)C(F)(F)F,0,0.3800576,6319 -2045,CSCCC(NC(=O)c1ccccc1)C(=O)NC1CC1,0,0.08517586,23502 -2052,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccco1,0,0.34649882,7567 -2069,CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccco1,0,0.29442942,10023 -2103,CCOC(=O)Nc1oc2ccccc2c(=O)c1C,0,0.31475866,9002 -2106,CCCC(=O)n1nc(-c2ccccc2)nc1SC,0,0.13362685,21215 -2123,COc1ccccc1OCCSc1nc(N)cc(N)n1,0,0.383527,6209 -2140,CCc1ncc(C)nc1CC,0,0.2627781,11910 -2147,CCC(C)CCCCCCCCCCC(=O)O,0,0.25995493,12088 -2148,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,0,0.39226234,5936 -2175,COc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1OC,0,0.79556185,298 -2213,Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br,0,0.38095763,6294 -2225,CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC)cc2)cc1,0,0.26776165,11577 -2242,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,0,0.15565994,19647 -2248,C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O,0,0.26026714,12063 -2265,COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1O,0,0.7591851,439 -2273,O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1,0,0.3157883,8941 -2288,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1,0,0.23854852,13546 -2299,O=S(=O)(NCc1ccncc1)c1ccccc1,0,0.28012347,10825 -2300,COC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.19394317,16778 -2301,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.4068302,5501 -2328,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.22042383,14789 -2329,CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)CC1,0,0.09711937,23042 -2355,CCCCSCc1ccc(C(=O)O)o1,0,0.12020109,21991 -2366,O=C1C=C(Nc2cccc(O)c2)CC(c2ccco2)C1,0,0.53561336,2603 -2382,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.19204476,16933 -2409,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.05490175,24059 -2411,O=C(NC1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.24796985,12892 -2423,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(C)=O)o2)cc1,0,0.16536842,18947 -2433,COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.41062102,5379 -2439,Cc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1,0,0.19138524,16988 -2471,CC(Sc1nc2ccccc2[nH]1)C(=O)O,0,0.13355997,21218 -2481,CCN(CC)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.1611731,19271 -2494,Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(O)cc1,0,0.2755557,11095 -2499,Cc1ccc(-c2nn(CC(N)=O)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.14924785,20115 -2501,Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.2764624,11040 -2528,CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.18426383,17508 -2541,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.118487634,22079 -2596,CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C,0,0.11356322,22340 -2613,CCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12,0,0.3004194,9698 -2618,COc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC,0,0.7574045,448 -2627,CCn1nnnc1SCC(=O)c1ccc(C)cc1C,0,0.144932,20405 -2644,NNC(=O)COc1cccc2cccnc12,0,0.50286436,3187 -2660,Cc1nc2ccccc2n1C(=O)N1CCOCC1,0,0.17698511,18046 -2716,O=C(NNC(=S)Nc1ccccc1)c1ccccc1,0,0.5253016,2796 -2717,NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCCOCC1,0,0.1481656,20188 -2718,FC(F)Oc1ccc(/C=N/c2c(-c3ccc(OC(F)F)cc3)nc3n2CCS3)cc1,0,0.50354135,3167 -2742,CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C)c1C,0,0.39319435,5904 -2785,CCOC(=O)c1c(NC(=O)CNCCOC)sc2c1CCCC2,0,0.2388061,13524 -2804,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2C)no1,0,0.12795079,21526 -2835,COCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.49292347,3360 -2838,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)(C)C)c1OC,0,0.066230394,23943 -2846,O=C(c1ccc(Br)o1)N1CCCc2ccccc21,0,0.17538291,18154 -2870,c1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.38638675,6125 -2877,CCCCSc1ncc(C(=O)OCC)c(N)n1,0,0.24060261,13405 -2900,NNC(=O)CCc1c[nH]c2ccccc12,0,0.22429085,14527 -2903,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)n1,0,0.16383374,19044 -2915,COc1ccc(OCC(=O)OC(C)CN2CCOCC2)cc1,0,0.1416963,20638 -2925,CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1,0,0.5488244,2417 -2933,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C2CCCC2)CC1,0,0.09834303,22996 -2938,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.31632704,8912 -2945,COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.075873606,23742 -2963,COCC(=O)n1cc(C(=O)OC)c2ccccc21,0,0.11510743,22249 -2965,COCCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C,0,0.14143729,20662 -2971,COc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.21035966,15469 -2973,CCOc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O,0,0.5297076,2709 -2979,CCSc1nc2ccccc2n1CCOc1ccccc1,0,0.32700875,8382 -2983,CCc1cc2c(SCC(=O)c3ccccc3)ncnc2s1,0,0.39141953,5961 -2991,CCOc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.19551724,16659 -3032,Cc1ccc2nc(-c3cccc(N)c3)[nH]c2c1,0,0.6151157,1560 -3034,CC(C)CCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.11102282,22454 -3039,CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1C,0,0.14580324,20336 -3049,c1ccc(CSc2ncnc3c2oc2ccccc23)cc1,0,0.33066785,8230 -3059,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07315677,23798 -3076,NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1,0,0.37146452,6631 -3077,CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2CC)c1,0,0.15574221,19641 -3081,CCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2,0,0.16051596,19312 -3090,CCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.09613569,23085 -3092,CCOC(=O)N1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1,0,0.23821679,13571 -3096,Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1,0,0.2670985,11618 -3097,CC(C)CC(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1,0,0.1937808,16788 -3105,CCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C(=O)OC)nc1N,0,0.28696227,10406 -3111,Cc1ccccc1NC(=O)Cc1ccccc1,0,0.23800018,13585 -3112,COC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.08389035,23529 -3118,Cc1cc(OCC(=O)NC(C)C)cc(C)c1Cl,0,0.27894443,10884 -3144,CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C,0,0.17194964,18437 -3149,CCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.061054066,24004 -3156,CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.7499472,492 -3167,CC(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O,0,0.117328554,22136 -3211,COc1cccc(-c2nnc(-c3ccc(C)o3)o2)c1,0,0.4219783,5022 -3215,CCCc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0,0.43652606,4625 -3234,COc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1,0,0.09759603,23023 -3243,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.100910805,22895 -3251,CC(C)c1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.13655353,21008 -3262,Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCC(C)C4)no1,0,0.49963167,3247 -3265,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.2260899,14410 -3277,CCC(C)(C)NC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl,0,0.1094376,22524 -3287,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(C)c1,0,0.10344019,22796 -3299,COCCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C,0,0.30724174,9338 -3305,Nc1ccc(C(=O)Nc2ccco2)cc1,0,0.2935932,10063 -3307,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)cc1,0,0.13486904,21125 -3308,CC1C(C)C(O)(c2ccccc2)CCN1C,0,0.24631949,13008 -3314,CC(C)N(c1nnc(N)s1)C(C)C,0,0.18530351,17431 -3319,COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.2534047,12491 -3328,COc1cc(NC(=O)C2CCCN(c3ncccn3)C2)cc(OC)c1,0,0.26764703,11582 -3349,COc1cccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)c1,0,0.06440348,23967 -3350,COCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O,0,0.11342673,22350 -3351,Cc1sc(N)nc1-c1cccs1,0,0.23690958,13668 -3364,CCCN1C2CCCC1CC(NC(=S)Nc1cc(C)ccc1C)C2,0,0.333366,8125 -3387,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccs1,0,0.17892338,17907 -3407,COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC,0,0.7374529,564 -3416,Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)C(C)O2,0,0.15173557,19940 -3423,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C)O2,0,0.11202328,22406 -3432,CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.13483918,21129 -3436,CCn1c(SCC(=O)N2c3ccccc3CC2C)nnc1-c1ccco1,0,0.16831103,18727 -3452,CCOc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.17893115,17905 -3483,CCCc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.05880145,24029 -3492,CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCCOCC1,0,0.17353931,18307 -3495,COc1ccc(NC(=O)N2CCCC(C(=O)NC(C)C)C2)cc1,0,0.19654411,16585 -3506,Cc1ccc(NC(=O)N2CCC(NC(=O)C(C)(C)C)CC2)cc1,0,0.21250914,15327 -3539,Cn1nnnc1SCC(=O)N1CCOCC1,0,0.11022899,22486 -3551,CC(C)(C)NC(=O)Cn1c(SCC(=O)Nc2nccs2)nc2ccccc21,0,0.15604204,19619 -3560,Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccccc1)CN2,0,0.16780075,18763 -3571,Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1,0,0.42048126,5067 -3583,COc1ccc(CN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1,0,0.1845236,17489 -3641,CCN(CC)CCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.17933294,17877 -3643,CC(C)C(c1nnnn1C(C)(C)C)N1CCOCC1,0,0.16762364,18779 -3659,CCOCCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.19757214,16510 -3662,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccccc1F,0,0.5810039,1980 -3667,COCCCn1nnnc1SCC(=O)N1CCCC1,0,0.101710476,22860 -3685,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCCC(C)C1,0,0.08314266,23556 -3698,CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC(C)C)CC1,0,0.1288834,21481 -3714,CCc1nnc(NC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)s1,0,0.35589936,7204 -3722,CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.24866909,12840 -3728,NC(=O)CC(c1ccccc1)c1ccco1,0,0.10494512,22738 -3744,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc2ccccc2o1,0,0.52759516,2746 -3784,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.14352405,20507 -3797,CCOCC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,0,0.17333966,18326 -3800,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCCCC2)CCCCC1,0,0.14865822,20154 -3801,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccnc1Cl,0,0.3345228,8084 -3803,Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1,0,0.38079754,6296 -3819,Cc1ccccc1C(=O)NC1CCN(C(=O)N2CCOCC2)CC1,0,0.1836678,17534 -3832,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccccc1)=C(Cl)Cl,0,0.38265923,6232 -3848,CCCc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3Cl)c2n1,0,0.0869201,23437 -3868,O=C1c2ccccc2-c2nc3ccccc3n21,0,0.6177224,1526 -3874,COC(=O)c1ccc(-c2nc3cc(N)ccc3o2)cc1,0,0.44392258,4436 -3875,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccsc1,0,0.5098091,3052 -3878,CC(O)c1nc2ccccc2n1CCOc1ccccc1,0,0.40211168,5637 -3882,COC(=O)C1(Cc2ccccc2)NC(c2ccc(F)cc2)C2C(=O)N(C)C(=O)C21,0,0.14967689,20088 -3890,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1,0,0.10337596,22799 -3904,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1,0,0.09644735,23070 -3911,Cc1ccc(CC2C(=O)N(CC(=O)O)C(=O)C2C)cc1,0,0.13105422,21358 -3918,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccncc2)cc1,0,0.25410077,12445 -3963,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.13457692,21150 -3969,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.22478823,14491 -3975,O=C(Nc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14037406,20744 -3978,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14988445,20069 -3983,CN(C)S(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,0,0.34863845,7472 -3995,COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.14275806,20554 -4061,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.13162874,21325 -4089,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1,0,0.14558156,20359 -4096,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1,0,0.119244985,22043 -4131,Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1,0,0.5125426,2986 -4132,CCOc1ccc(OCC)c(S(=O)(=O)N2CCC(C)CC2)c1,0,0.18741162,17279 -4173,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,0,0.23015721,14129 -4184,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1,0,0.25513917,12381 -4189,CC(=O)c1c(C)n(CCO)c2ccc(O)cc12,0,0.20780015,15686 -4194,CC(C)c1nnc(NS(C)(=O)=O)s1,0,0.17781898,17984 -4195,CCOc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)CC(C)C,0,0.35951102,7064 -4199,CCC1(CC)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,0,0.3871432,6104 -4205,COc1cc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2cc1OC,0,0.39441702,5867 -4241,Cc1c(C=O)cnn1CCC(=O)O,0,0.45469037,4166 -4262,O=C(O)CCn1c(=S)oc2ccccc21,0,0.2420165,13306 -4300,COc1ccc(OC)c2[nH]c(C(=O)O)cc12,0,0.17611352,18097 -4307,O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16415675,19020 -4314,COC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.16267748,19134 -4320,CCc1nc(SCC(=O)O)c(C#N)cc1C,0,0.29047778,10229 -4323,CCOC(=O)c1cc2sccc2n1CC(=O)O,0,0.15454358,19716 -4331,COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1,0,0.19929451,16367 -4355,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O,0,0.31973174,8748 -4372,CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.41430044,5259 -4376,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.25110483,12651 -4418,CCn1c(CNc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.23764758,13614 -4434,CCOCCCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.2261671,14405 -4438,COc1ccc(S(=O)(=O)n2nc(C)cc2C)c(C)c1C,0,0.36175564,6977 -4449,CCCc1cc(=O)n2c([nH]c3ccccc32)c1C#N,0,0.4624035,4001 -4455,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1OC,0,0.20511541,15916 -4459,CCOc1cc(S(=O)(=O)NCc2ccccn2)ccc1Cl,0,0.24947649,12771 -4480,COc1ccccc1-n1c(-c2ccc(NS(C)(=O)=O)cc2)n[nH]c1=S,0,0.394341,5872 -4490,CCN(CC)C(=O)CSc1nc2nc(C)cc(C)c2c(=O)[nH]1,0,0.086725384,23446 -4496,COc1cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c(Cl)cc1O,0,0.37280548,6560 -4507,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[nH]n2c1=O,0,0.436255,4629 -4532,COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.15334402,19819 -4537,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1,0,0.058369964,24032 -4551,CCc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)s1,0,0.17381485,18279 -4583,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.21533753,15136 -4584,CN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.06126985,24002 -4599,O=c1c2c(nc3c(-c4ccccc4)c[nH]n13)CCC2,0,0.44393888,4435 -4615,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.17959058,17864 -4644,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1C,0,0.14490277,20408 -4658,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.20291077,16106 -4660,COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.20397533,16017 -4673,COc1ccccc1NS(=O)(=O)c1cccs1,0,0.2562652,12314 -4682,CCc1nccn1S(=O)(=O)c1ccc(OC)c(C)c1C,0,0.36543062,6834 -4690,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1,0,0.13596946,21050 -4698,O=C(Nc1ccccc1C(=O)O)c1ccccc1,0,0.10999407,22494 -4701,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(-n3nc(C)cc3C)n2)cc1,0,0.39833778,5741 -4717,Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.339198,7863 -4728,O=S(=O)(c1ccccc1)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.24327809,13216 -4764,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1,0,0.32221758,8629 -4800,CCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1,0,0.12987696,21422 -4807,COc1ccc(OC)c(-n2nnnc2SCC(=O)O)c1,0,0.12445901,21748 -4809,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1OC,0,0.14479387,20422 -4817,COCCNS(=O)(=O)c1ccccc1,0,0.2565305,12291 -4833,CCN(CC)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.23840666,13558 -4834,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.3011408,9667 -4839,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1,0,0.12270189,21862 -4840,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.22851504,14251 -4844,CC(C)COC(=O)N1CCCC1C(=O)O,1,0.1556622,19646 -4850,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.27146533,11336 -4855,COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,1,0.119736135,22022 -4864,COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.091791585,23265 -4879,Cc1ccccc1N(CC(=O)O)S(C)(=O)=O,0,0.20462914,15955 -4897,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCOCC1,0,0.11563851,22224 -4946,CNCC(O)COc1ccccc1,0,0.24315587,13222 -4955,Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1[N+](=O)[O-],0,0.44078276,4520 -4965,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.32563043,8450 -4981,COc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.6893234,883 -5001,O=c1[nH]cnc2scc(-c3ccccc3)c12,0,0.4343533,4683 -5002,COCc1ccc(O)c2ncccc12,0,0.79366815,309 -5012,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O,0,0.116329014,22189 -5026,CCCc1c(C)c2c(C)[nH]nc2oc1=O,0,0.37300637,6552 -5045,Cc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1,0,0.22899385,14207 -5059,CC(=O)OC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.11713677,22146 -5067,Cc1cc(N2CCCCC2)nc(N2CCOCC2)n1,0,0.27165568,11328 -5070,Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccco3)o2)cc1,0,0.09463304,23152 -5072,CCOC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.28446567,10541 -5083,c1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.5001479,3237 -5092,CCOC(=O)c1ccc(C(=O)OCC)nc1,0,0.24135518,13351 -5112,COC(=O)CSc1nnc(C)n1-c1cccc(OC)c1,0,0.042789966,24118 -5138,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1cnccn1)c1ccc(F)cc1,0,0.18938506,17121 -5140,Cc1cc(NC(=O)CSc2ccc(-c3ccccc3)nn2)no1,0,0.15467091,19712 -5175,CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1,0,0.4714491,3789 -5188,Cc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1,0,0.55897385,2267 -5193,CCc1c(C)nc2ncnn2c1NCCc1ccccc1,0,0.46827117,3854 -5224,O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccco1,0,0.6142414,1569 -5245,C=CC(=O)NC(C)(C)Cc1ccccc1,0,0.32635292,8409 -5246,Cc1ccc(OC(=O)N2CCOCC2)cc1,0,0.21275574,15312 -5282,O=C(CSCCO)Nc1ccccc1,0,0.12716337,21579 -5296,CCOC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.31567124,8950 -5302,O=C(Nc1ccc(Cl)cc1)c1cccs1,0,0.3085443,9267 -5335,C=C(C)Cn1c(=S)[nH]c2ccccc2c1=O,0,0.20753369,15712 -5336,CCOc1ccc(C(=O)NCC(C)C)cc1,0,0.24111114,13366 -5352,Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1,0,0.14811479,20193 -5355,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC,0,0.083843075,23531 -5367,Cc1ccc(SCCNC(=O)c2ccccc2)cc1,0,0.25035802,12702 -5387,Cc1ccccc1CSc1nsc(N)n1,0,0.269128,11480 -5413,CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc(C)cc2)n1,0,0.49319142,3354 -5443,Cc1cc(N2CCOCC2)c(F)cc1C(=O)c1ccccc1,0,0.38408974,6193 -5447,Cc1cc(C)nc(SCc2nnc(SCC(N)=O)n2Cc2ccco2)n1,0,0.114930905,22260 -5455,Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O,0,0.87140137,108 -5459,CCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.15593001,19627 -5460,COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1,0,0.13265486,21279 -5472,COC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1,0,0.21301225,15294 -5483,CCN(CC)C(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.31131822,9131 -5498,CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1C,0,0.13687654,20985 -5544,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1,0,0.22082536,14763 -5549,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(F)cc1,0,0.122944884,21845 -5557,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.5231008,2830 -5571,CCOc1ccc(C(O)Cc2nc3ccccc3n2C)cc1,0,0.62925327,1393 -5572,CSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1,0,0.5994111,1741 -5579,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1,0,0.120063856,21996 -5581,COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O,0,0.3622714,6956 -5596,CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1,0,0.23933049,13486 -5605,O=C(CCc1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl,0,0.41117218,5357 -5613,CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12,1,0.55869347,2270 -5618,C/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N\O,0,0.6363647,1326 -5631,Cc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.5838811,1942 -5637,O=C1C2CC=CCC2C(=O)N1Cc1ccccc1,0,0.16342558,19082 -5640,CC1=CCC2C(=O)N(CCc3c[nH]c4ccccc34)C(=O)C2C1,0,0.24974848,12752 -5643,COc1ccc(-n2cnc3cc(N)ccc32)cc1,0,0.5842167,1936 -5647,O=C(Nc1ccccc1F)c1ccco1,0,0.20770457,15693 -5653,OCCn1c(C(F)(F)F)nc2ccccc21,0,0.24109225,13368 -5656,Cc1cccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)c1,0,0.25242093,12547 -5668,CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1,0,0.38960204,6022 -5669,COC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.48674747,3486 -5672,Cc1cc(C)n(-c2nc(N(C)C)nc(N(C)C)n2)n1,0,0.37944597,6340 -5682,CCOc1cc(C(=S)N2CCOCC2)ccc1OC,0,0.18237138,17643 -5702,Cc1ccc(-c2nc3ccccc3[nH]2)cc1N,0,0.614155,1572 -5705,Cc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1,0,0.70119715,790 -5721,CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.24190451,13317 -5724,CCOC(=O)C(=O)NC1CCSC1=O,0,0.17046398,18557 -5739,CCOC(=O)c1nnn(-c2nonc2N)c1C,0,0.20323545,16079 -5752,CC(C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.12992102,21418 -5759,CCn1c2c(c3cc(OCC(C)C)ccc31)CCCC2=O,0,0.37474236,6484 -5765,Cc1cccc(C(=O)O/N=C2/CC3CCC2(C)C3(C)C)c1,0,0.3031632,9553 -5801,CC(=O)Oc1ccc(C(C)=O)c2c1OCCO2,0,0.17848922,17941 -5816,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F,0,0.29049417,10227 -5821,CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1,0,0.18786661,17245 -5830,CCOC(=O)COn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.19286527,16862 -5835,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C,0,0.4229346,4993 -5850,CC(C)Cc1ccc(C(C)C(=O)Nc2nccs2)cc1,0,0.30746138,9324 -5853,O=C(COc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.095046125,23136 -5854,CC(=O)Nc1ccccc1OC(=O)N1CCOCC1,0,0.152681,19867 -5862,CCCCOC(=O)c1cc(C)nc2ccc(Br)cc12,0,0.417633,5143 -5899,CC(=O)CC(C)(C)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.18717416,17300 -5906,Cc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,0,0.19165103,16966 -5914,Cc1cccc(C)c1OCC(=O)N/N=C/c1cccn1C,0,0.21415357,15217 -5920,COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1,0,0.65639323,1140 -5938,COc1cc(OC)cc(C(=O)n2nc(C)cc2C)c1,0,0.34241006,7734 -5948,O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(F)cc1,0,0.39456403,5861 -5955,COc1ccc(NC(=O)Nc2ncccc2C)cc1,0,0.3398788,7832 -5958,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1,0,0.16002451,19346 -5977,COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC,0,0.8515061,148 -5981,CC(O)(C#CCN1CCCCC1)c1ccccc1,0,0.2879383,10359 -5991,Cc1cccc(N2C(=O)CS/C2=N\NC(=O)c2ccc(Br)cc2)c1C,0,0.50965613,3057 -5992,CCOC(=O)CSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.14205408,20603 -6031,CC1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21,0,0.30667108,9362 -6036,O=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.24968013,12760 -6042,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.3582894,7111 -6047,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1,0,0.07929564,23650 -6077,CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.110889256,22458 -6091,c1ccc(Cn2cnc3ccccc32)cc1,0,0.35878175,7094 -6118,CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C,0,0.10817821,22576 -6126,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccc(F)cc3)CC2)cc1,0,0.15002787,20055 -6142,Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1,0,0.7050254,763 -6175,CCn1c(NCc2ccccc2Cl)nc2ccccc21,0,0.37648916,6423 -6187,c1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1,0,0.063186154,23983 -6197,OCCNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.30269158,9575 -6200,CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)OC1=S,0,0.1854169,17422 -6208,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.2220704,14680 -6219,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,0,0.19753245,16516 -6233,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCN3CCOCC3)n2)cc1OC,0,0.19276619,16874 -6237,CSc1nc(NC(C)=O)nc(C)c1Br,0,0.16914031,18669 -6241,COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.5393218,2554 -6249,O=C(NCc1ccco1)c1sc2ccccc2c1Cl,0,0.31228706,9100 -6252,COc1ccc(C2CC(=O)C=C(NCCC(C)C)C2)cc1,0,0.50496316,3138 -6270,COc1cccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1,0,0.2700442,11416 -6294,COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2OC)cc1,0,0.6811974,940 -6296,COc1ccc(CCNC(=O)C(=O)NCC2CCCO2)cc1,0,0.19752598,16518 -6324,O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.41058564,5381 -6356,Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,0,0.32999486,8255 -6359,O=C(Oc1csc(=S)n1C(=O)c1ccccc1)c1ccccc1,0,0.44144285,4503 -6384,Cn1c(=O)c2c(ncn2CC(COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)n(C)c1=O,0,0.21133304,15400 -6409,CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCC3,0,0.22302198,14622 -6410,Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12,0,0.50195354,3207 -6423,CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C,0,0.30095968,9677 -6470,O=C(Cc1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.12889738,21480 -6514,CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC,0,0.072194874,23818 -6532,CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1,0,0.28770554,10373 -6542,COc1ccc(Nc2nc(CC(C)=O)ns2)cc1,0,0.24597931,13028 -6554,COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)o2)cc1,0,0.100793235,22902 -6566,CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.2636499,11846 -6570,COc1cc(C2CC(=O)c3cnc(NC(C)=O)nc3C2)cc(OC)c1OC,0,0.7723822,389 -6571,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,0,0.21225113,15343 -6620,CCOC(=O)CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.30351856,9527 -6630,CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1,0,0.29812464,9822 -6634,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.42666093,4883 -6645,Cc1cc2c(C)nc3ccccc3c2o1,0,0.6071962,1651 -6676,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.1495751,20100 -6704,CCC(=O)/C=C1/Sc2ccccc2N1CC,0,0.4847168,3529 -6714,COc1ccc(CC(=O)N2CCc3ccccc32)cc1,0,0.2850893,10500 -6715,CCn1nnnc1SCC(=O)N1c2ccccc2Sc2ccccc21,0,0.29742,9861 -6721,CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.17881384,17917 -6739,CC(=O)Nc1cccc2c1C(=O)N(c1cccc(C)c1)C2=O,0,0.29770726,9846 -6743,COC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.11798818,22105 -6752,S=c1nc(-c2ccccc2)oc2c1CCCC2,0,0.32232323,8622 -6769,CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC,0,0.44813323,4329 -6792,CCOc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.3554042,7222 -6799,CCNc1nc(NCC)nc(C(=O)NN)n1,0,0.37515357,6465 -6811,CCN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1,0,0.32496506,8487 -6824,CC(C)OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O,0,0.18238883,17641 -6828,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C,0,0.51006114,3042 -6835,COc1cccc(NC(=O)c2ccc3snnc3c2)c1,0,0.1979067,16473 -6861,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.23443344,13844 -6866,FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1,0,0.232994,13942 -6867,CCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(C#N)cc1C,0,0.6052407,1677 -6874,Cc1ccc(CSc2nc3c(cc2C#N)CCC3)cc1,0,0.5066621,3105 -6878,Clc1ccc(Nc2nc(-c3ccncc3)cs2)cc1,0,0.6082388,1633 -6888,CC1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21,0,0.21874894,14922 -6936,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2Cl)c1,0,0.35161173,7361 -6947,COc1c(C)cccc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.44086462,4516 -6957,CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.18813728,17229 -6971,Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1,0,0.35009593,7418 -6972,CC(C)=CC(=O)Nc1nnc(C(C)C)s1,0,0.32152706,8662 -6990,COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.4044637,5574 -6994,CCC(=O)n1nc(-c2ccccc2)nc1N,0,0.12800057,21521 -6997,CCCc1nc(NCc2ccccn2)c2nnn(Cc3ccccc3F)c2n1,0,0.2270981,14348 -7005,Cc1cc(C(C#N)c2cccc(Cl)c2)n2ncnc2n1,0,0.39562643,5821 -7009,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1,0,0.101929255,22844 -7024,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1F,0,0.35764295,7134 -7042,COC(=O)CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.08145357,23594 -7047,CC(C)c1nnc(NC(=O)c2cccnc2)s1,0,0.16850261,18718 -7054,Cc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.40043738,5692 -7058,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccco1,0,0.43703467,4613 -7106,COc1ccccc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1,0,0.29678705,9895 -7112,CCn1c(NC(C)=O)nc2ccccc21,0,0.2627162,11918 -7119,O=C(COC(=O)c1ccccc1)Nc1ccccc1N1CCOCC1,0,0.13712418,20966 -7124,COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.20654163,15794 -7138,CCOC(=O)C1=NNC2C(=O)N(CC)C(=O)C12,0,0.15356365,19797 -7159,Cc1nnc(NC(=O)CCCOc2ccccc2)s1,0,0.24938431,12776 -7181,COC(=O)Cn1cc(C#N)c2ccccc21,0,0.14480771,20420 -7197,CCC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,0,0.52899504,2717 -7198,NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.24953696,12769 -7202,CCN1CC(C)C(O)(c2ccccc2)CC1C,0,0.16062489,19303 -7203,Cc1ccc2oc(-c3ccccc3)nc2c1,0,0.4426163,4469 -7205,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(F)c1,0,0.28777602,10367 -7230,CCN(CC)C(=O)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.29715484,9872 -7241,CCOC(=O)CC1=C(C(=O)OCC)C(c2cccnc2)C(C#N)=C(N)O1,0,0.32914028,8292 -7257,COc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.5219905,2847 -7284,CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1,0,0.22470905,14502 -7298,CN1C(=O)SC(Nc2ccccc2)C1=O,0,0.20273668,16119 -7316,Cc1ccc(OCCCN2C(=O)C(=O)c3cccc(C)c32)cc1,0,0.7240544,639 -7345,O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2,0,0.27356583,11214 -7352,CC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,0,0.30478093,9463 -7357,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1,0,0.113526165,22345 -7369,CC(c1ccccc1F)n1cc(C(=O)NCCCn2ccnc2)nn1,0,0.20598012,15844 -7376,CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)C1,0,0.5449851,2473 -7393,COc1ccccc1N(C(C)=O)c1nc(C)cc(C)c1C#N,0,0.595784,1794 -7402,Cc1cccc(OCCn2c(=O)sc3ccccc32)c1,0,0.3316328,8187 -7410,Cc1ccc(OCCn2c(=O)sc3ccccc32)cc1,0,0.357542,7136 -7418,COC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.16167855,19224 -7423,CCOC(=O)c1[nH]cnc1C(=O)NC(C)C,0,0.34200695,7745 -7432,CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)s1,0,0.1594195,19384 -7461,O=C1CC(Nc2ccccc2)C(=O)N1Cc1ccccc1,0,0.23441963,13845 -7469,Cc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.11672311,22170 -7470,CCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.19173746,16958 -7485,COc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1,0,0.5029172,3184 -7495,COc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.22840907,14262 -7499,Cc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1,0,0.19326678,16823 -7515,CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.1649295,18977 -7536,O=C(NCCCn1ccnc1)C(=O)NCc1ccc(Cl)cc1,0,0.23521927,13788 -7547,CNC(=O)c1ccc(OC2CSC2)cc1,0,0.16828968,18730 -7556,Cc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1,0,0.5081204,3082 -7558,COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1,0,0.356864,7166 -7574,COc1ccc(Cc2nc(-c3ccccn3)no2)cc1,0,0.22809748,14286 -7575,COc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.27859318,10898 -7589,Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.192813,16870 -7612,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1,0,0.40963832,5399 -7627,CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(OCC)n1,0,0.555035,2320 -7637,Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1,0,0.34934837,7435 -7641,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1,0,0.3064467,9376 -7656,C=CCN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1,0,0.19686283,16564 -7659,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.2597185,12109 -7669,O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.84410095,162 -7670,COc1ccc(Cl)cc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.48137698,3601 -7679,CCOc1ccc(-c2csc(N)c2C(=O)OC)cc1,0,0.45007172,4281 -7680,CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.19205023,16932 -7686,O=C(NCCc1ccccc1)c1cccnc1,0,0.25700235,12260 -7688,C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O,0,0.6131542,1580 -7689,N#Cc1ccc2ccn(CC(=O)NCc3ccco3)c2c1,0,0.28304076,10631 -7752,O=C(Nc1cccnc1)c1cc(-c2ccccc2)on1,0,0.36276788,6937 -7770,COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1,0,0.2630142,11896 -7781,CCCCn1nnnc1SCC(=O)NCc1ccco1,0,0.10944596,22523 -7820,CCCn1nnc(NC(=O)c2cccnc2Cl)n1,0,0.26887006,11494 -7837,Cc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.24049798,13410 -7848,O=C(c1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.23542137,13775 -7867,CC1Cc2ccccc2N1C(=O)c1cc2sccc2n1Cc1ccccc1,0,0.5434524,2499 -7924,O=C(NCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.73567593,576 -7925,CC(C)(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.19994463,16313 -7967,CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,0,0.07715765,23712 -7970,CCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.26734337,11599 -7971,CC(=O)C1=C(O)C(=O)N(CCNCCO)C1c1ccccc1,0,0.068689294,23892 -7973,CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c2ccccc21,0,0.29492107,9992 -7988,CCOC(=O)c1sc(N(C)C(C)=O)nc1C,0,0.2166983,15045 -8003,CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1,0,0.29503688,9985 -8016,CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.21120274,15413 -8019,Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1,0,0.15988016,19355 -8077,Cc1ccc2nc(C(C)O)[nH]c2c1,0,0.25967568,12115 -8078,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1C(C)C,0,0.23949912,13478 -8106,COCCn1c(-c2ccccc2)cnc1N,0,0.29015535,10248 -8112,O=C(NCc1ccccc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.19914778,16377 -8119,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,0,0.22386064,14565 -8126,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1,0,0.12523898,21705 -8133,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.20050876,16266 -8140,Cc1ccc(/C=N/NC(=O)c2csc(C)c2)o1,0,0.6078328,1644 -8169,CC(=C/C(=O)O)/C=C/c1ccc(Cl)o1,0,0.5647254,2193 -8170,O=C(O)c1cnn2c(C(F)F)cc(C(F)F)nc12,0,0.11743747,22132 -8217,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,0,0.2488526,12827 -8233,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c1C,0,0.37342724,6537 -8257,CN1CN(C)c2cccc3cccc1c23,0,0.48547176,3512 -8275,c1ccc2c(c1)Sc1ccccc1-n1cnnc1-2,0,0.43265173,4718 -8279,Cc1ccc(SCCC(=O)NC(C)(C)C)cc1,0,0.20783302,15682 -8281,Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.34610078,7583 -8289,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.64772743,1218 -8304,COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1,0,0.510892,3023 -8316,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.10054451,22911 -8329,Cc1ccc(Cc2nnc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c2=O)cc1,1,0.29781386,9837 -8376,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12988506,21420 -8388,COc1ccccc1NC(=O)C(C/C=C(/C)Cl)C(C)=O,0,0.11902665,22053 -8392,Cc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,0,0.4272753,4866 -8408,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,0,0.65807116,1128 -8409,Cc1cccc(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1,0,0.33264992,8147 -8441,CCOC(=O)c1sc2cccc(Cl)c2c1N,0,0.50332934,3173 -8488,Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3Cl)sc2c1,0,0.22806084,14288 -8522,Cc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1,0,0.35308772,7308 -8527,CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl,0,0.2175884,14991 -8534,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F,0,0.24511532,13100 -8540,CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.17536704,18155 -8563,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.28753287,10384 -8564,COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1OC)C2=O,0,0.8225332,216 -8583,COc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.32344347,8576 -8596,O=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1,0,0.21021071,15489 -8597,Cc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,0,0.46309018,3987 -8600,CCC(=O)c1coc2ccc(O)cc12,0,0.3200906,8730 -8656,CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N\O,0,0.46660396,3891 -8672,Fc1cccc(-n2ncc(-c3nnnn3-c3ccccc3)c2C(F)(F)F)c1,0,0.56773376,2152 -8679,CC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.21943393,14870 -8714,Cc1cc(C)c(N=C(c2nn[nH]n2)c2c(O)c3ccccc3n(C)c2=O)c(C)c1,0,0.27524647,11109 -8719,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.41618863,5188 -8732,Cc1cc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)cc(C(C)C)c1,0,0.46734723,3874 -8767,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1,0,0.33011872,8249 -8780,O=C(NCc1ccccc1)Oc1cccc(Cl)c1,0,0.27295744,11257 -8785,COc1ccccc1C(=O)Nc1cc2cc(Br)ccc2oc1=O,0,0.55366004,2342 -8795,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1F,0,0.2562693,12313 -8800,Cn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1,0,0.13299948,21248 -8812,CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H](OC)[C@@H]1O,0,0.19043414,17044 -8816,CC(=O)/C(=N\Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.1957594,16641 -8819,Clc1ccc(/C=N/Nc2nn[nH]n2)cc1,0,0.36695477,6783 -8837,CSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,0,0.2456432,13056 -8847,Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1,0,0.26362652,11851 -8856,O=[N+]([O-])c1cnccc1Nc1cccc(F)c1,0,0.40342554,5598 -8859,CCOC(=O)c1nnc2c(Br)c(-c3ccccc3)nn2c1C,0,0.35087627,7386 -8861,CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=S,0,0.2610911,12016 -8872,CCC(=O)NC(Nc1cc(C)cc(C)n1)(C(F)(F)F)C(F)(F)F,0,0.19517118,16686 -8922,CCCCCCCCC(=O)Nc1cc(C)ccc1OC,0,0.3033646,9542 -8928,Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,0,0.2240586,14555 -8969,COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1,0,0.24136251,13349 -8977,Cc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1,0,0.5667192,2162 -8981,CC(C)C1OC2c3cccc4cccc(c34)C2N1c1ccccc1,0,0.31632048,8914 -8993,CC(NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C,0,0.13679896,20990 -8994,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccc(Br)cc1,0,0.25390548,12453 -8995,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(CC)c(C#N)c(=O)n12,0,0.4223045,5011 -8996,CCNC(=S)NNC(=O)c1csc(C(C)C)c1,0,0.19110681,16999 -9015,COc1ccccc1NC(=S)NNC(=O)c1ccc(Cl)cc1Cl,0,0.42271677,4999 -9020,Nc1ccc2nc(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2c1,0,0.77675444,373 -9039,COc1ccc(CCNC(=O)c2nonc2N)cc1,0,0.2679702,11558 -9043,CCCCCCCCCCCNC(=O)c1ccoc1C,0,0.2740015,11190 -9045,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1F,0,0.31358346,9053 -9049,Cc1occc1C(=O)N/N=C/c1cnn(C)c1C,0,0.49820954,3269 -9063,Fc1cccc(-c2oncc2-c2nnnn2-c2ccc(Cl)cc2)c1,0,0.4380582,4591 -9079,COCCn1c(-c2ccccc2)cc(C(=O)O)c1C,0,0.11893331,22058 -9090,CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.34172884,7758 -9097,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(Cl)cc4)cc23)cc1,1,0.7719573,391 -9116,O=C(NCCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.42255208,5006 -9120,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)c(Cl)c3)Cc3ccccc3)CC2)cc1,0,0.3141735,9029 -9126,C[C@H]1CCC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.071967885,23823 -9135,NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.3243269,8521 -9146,O=C(/C=C/c1ccccc1)N1CCC[C@H]1CO,0,0.5024618,3198 -9165,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1,0,0.13579857,21065 -9188,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccccc4)cc23)cc1,1,0.7796388,358 -9192,COc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1,0,0.8086259,259 -9198,CC(C)CC(COCc1ccc(F)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.1330576,21245 -9240,O=C(Nc1cccc(F)c1)c1ccc(Br)o1,0,0.14856033,20161 -9243,COc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1,0,0.23973353,13459 -9248,C[C@@H]1CC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.23342335,13913 -9280,CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1,0,0.1552881,19675 -9291,COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1)C(C)C,0,0.34086102,7786 -9306,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)cc1,0,0.25905463,12152 -9358,O=C(Nc1ccccc1F)c1ccc(Br)o1,0,0.1579012,19509 -9361,C[C@@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.071967885,23824 -9374,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.31312394,9073 -9376,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)CNC1=O,0,0.3192663,8769 -9394,COc1ccccc1CNC(=O)c1ccc(Br)o1,0,0.14242756,20578 -9412,CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.15617968,19609 -9418,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.17104703,18510 -9444,C[C@@H]1CC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.23342335,13914 -9451,C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.071967885,23825 -9468,C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.1258523,21660 -9480,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccc(Cl)c(Cl)c1,0,0.57346827,2072 -9488,COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1,1,0.42574495,4913 -9504,COc1ccc(C(=O)Nn2cnnc2)cc1,0,0.2424479,13272 -9508,COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC,0,0.4779266,3663 -9512,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1cccc(OC)c1,0,0.33096212,8212 -9513,CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0,0.42355835,4968 -9527,COc1ccc(Cc2nc(C(=O)Nc3ccc(Cl)cc3)cs2)cc1,0,0.47539213,3715 -9542,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(Br)c1,0,0.08313617,23557 -9543,COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.42682114,4880 -9561,Cc1sc(-c2ccncc2)nc1OC(=O)c1ccc(Cl)cc1,0,0.56500554,2187 -9604,C=CCNC(=O)c1snnc1-c1ccccc1,0,0.21434087,15206 -9624,NC(=O)C(c1ccc(Sc2ccccc2)nn1)c1ccc(Cl)cc1Cl,0,0.5450065,2472 -9626,N#C/C(=C\c1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.28582752,10457 -9634,COc1cc2[nH]c(=S)n(N(C(C)=O)C(C)=O)c(=O)c2cc1OC,0,0.2802081,10817 -9641,Cc1cc(OCC(=O)Nc2ccncc2)c(C)cc1Br,0,0.25284567,12525 -9645,C#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,0,0.55168754,2369 -9650,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(N)=O,0,0.10500883,22732 -9679,Cn1nc(-c2ccccc2)c(CSc2cccc(Cl)c2)c1Cl,1,0.4913417,3394 -9694,O=c1oc(-c2ccccc2)nc2ccsc12,0,0.43879104,4576 -9699,COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C,0,0.4210297,5054 -9702,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1cccc(Cl)c1,0,0.48311022,3566 -9714,CO/N=C/NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.4317604,4742 -9719,Cc1cccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)c1,0,0.25556868,12359 -9723,CC(=O)c1noc(C)c1C(=O)Nc1nccs1,0,0.21494529,15162 -9729,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccccc1,0,0.32681733,8388 -9744,NNC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.26581496,11715 -9761,COc1cccc(-n2nc(-c3ccnn3-c3ccccc3)c(=O)n(C)c2=O)c1,0,0.40620294,5517 -9783,CCOc1cccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)C2=O)c1,0,0.17090327,18527 -9788,COc1ccc2c(c1)C(C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2,0,0.65044516,1194 -9794,O=C(Oc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1,0,0.44691086,4355 -9796,COc1ccc(/C=c2/sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1,0,0.4715751,3786 -9817,O=C(N/N=C/C=C\c1ccco1)c1cccnc1,0,0.5032836,3175 -9820,Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1,0,0.2314369,14046 -9834,CCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N,0,0.3729798,6553 -9846,CCOC(=O)CC1C(C(=O)OCC)ON2OC(C(=O)OC)C(C(=O)OCC)C12,0,0.42341837,4973 -9859,Cc1nnc(NC(=O)c2cccc(Br)c2)s1,0,0.32004374,8734 -9890,Clc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.43725812,4609 -9891,c1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.27634645,11048 -9912,CCOC(=O)Cn1c(=O)cnc2ccccc21,0,0.112851225,22378 -9917,C/C(=N/Oc1nc(C)cc(C)n1)c1ccccc1,0,0.3027525,9570 -9919,O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1,0,0.24288979,13241 -9923,CCCCC(O)CN1CCC(c2ccccc2)CC1,0,0.2593163,12136 -9935,CC(=O)NN1C(=O)/C(=C\c2ccc(Br)o2)SC1=S,0,0.34478152,7637 -9946,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.8227795,215 -9969,Cc1cc(N2CC(C(=O)NCc3cccs3)CC2=O)ccc1C(C)C,0,0.27737013,10980 -9972,CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.6296447,1387 -9984,CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.33412188,8100 -9989,CCNc1nc(NCC)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.26458675,11786 -9990,CCNc1nc(NC(C)C)nc(SCCOC(=O)c2ccccc2)n1,0,0.17209421,18423 -9991,O=C1C(=Cc2cccn2-c2ccccc2)C(=O)c2ccccc21,1,0.81491095,237 -9999,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc(OC)c(OC)c1,0,0.5730874,2078 -10042,Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.2823767,10682 -10046,Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCC3)o1,0,0.82441264,205 -10056,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(F)cc1,0,0.69265014,851 -10090,CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1,0,0.21425584,15210 -10095,FC(F)(F)c1nc2ccccc2c2nc3ccccc3n12,0,0.7381832,562 -10100,COc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1,0,0.48964882,3429 -10104,CCCCCCCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.15964812,19366 -10152,O=C(Nc1cccc(Cl)c1)OCc1cnc(Cl)s1,0,0.27229843,11295 -10165,FC(F)(F)c1nnc2ccc(N3CCCC3)nn12,0,0.14295,20540 -10176,CSc1ccccc1C(=O)NCC1CCCO1,0,0.17110857,18507 -10236,CCOCCC(=O)Nc1cc(Cl)ccc1OC,0,0.23501272,13798 -10277,Clc1cccc(Oc2cnns2)c1Cl,0,0.37318143,6543 -10282,C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O,0,0.27800834,10943 -10287,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1,0,0.26735,11597 -10291,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.22641791,14382 -10315,Brc1cc(Br)c2nc(-c3cccs3)ccc2c1,0,0.73064613,609 -10319,COC(=O)C(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.18279304,17603 -10333,Cc1ccc2c(c1)/C(=N/O)CCS2,0,0.27449524,11152 -10337,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccccc2)cc1,0,0.6298051,1386 -10339,CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1,0,0.66963995,1044 -10351,CS/C(=C\[N+](=O)[O-])Nc1ccc(F)cc1,0,0.29465625,10011 -10367,COc1cc(Nc2nnc(C)s2)c(Cl)cc1Cl,0,0.50305295,3183 -10379,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N,0,0.4444299,4425 -10382,COc1ccnc(N=CNOCc2ccc(C)cc2)c1C#N,0,0.26377788,11841 -10387,CC1(c2ccc3noc(-c4ccc(F)cc4)c3c2)OCCO1,0,0.4905419,3413 -10388,Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccccc3Cl)c(-c3ccccc3)nn2C)cc1,0,0.6280459,1416 -10394,O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1,0,0.3630782,6925 -10426,Cc1ccc(C(=O)Oc2cc(-c3ccccc3)no2)cc1,0,0.4210864,5051 -10432,Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1,0,0.46925038,3834 -10440,CCOC(=O)CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,0,0.43335146,4704 -10472,COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1,0,0.5142485,2947 -10475,O=C(c1ccc(Cl)s1)N1CCCC1,0,0.2232889,14599 -10502,Cc1cc(-c2ccc(Cl)s2)n[nH]1,0,0.30122072,9662 -10511,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2ccc(Cl)cc2Cl)n1,0,0.5929659,1834 -10578,Cc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1,0,0.69018626,877 -10581,COCc1nc2ccccc2n1Cc1cccc(C)c1,0,0.47618574,3698 -10593,Cc1ccc(-n2c(-c3cccnc3)n[nH]c2=S)c(C)c1,0,0.33531374,8035 -10598,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.23013148,14131 -10606,CCN(CC)S(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.27948305,10864 -10609,CCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C,0,0.29956758,9742 -10617,CC(C)NC(=O)c1ccccc1-c1ccccc1,0,0.31399724,9037 -10632,Cn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S,0,0.3111597,9142 -10639,CCOCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.22258909,14649 -10645,Cc1cccc2sc(NC(=O)CSc3nc4ccccc4o3)nc12,0,0.5973776,1767 -10651,Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3Cl)n2)cc1,0,0.6286941,1404 -10659,COc1ccc(C2OCC3(CO2)CSc2ccccc2C3=O)cc1,0,0.45788315,4100 -10662,Cc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1,0,0.64034206,1281 -10692,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(Br)cc2)c(O)c1,1,0.71259564,719 -10695,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC,0,0.118944585,22056 -10708,CCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,0,0.37877077,6357 -10718,CCOC(=O)Cc1csc(NC(=O)CC(C)(C)C)n1,0,0.2183584,14942 -10720,Cc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.54622847,2453 -10728,Cc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2,0,0.58114415,1977 -10733,COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccs1)CC2,0,0.4210938,5050 -10759,Cc1nc(Oc2ccccc2)c2oc3ccccc3c2n1,0,0.38436702,6188 -10766,O=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccccc1,0,0.16766533,18772 -10769,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.5936738,1825 -10770,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.5936738,1826 -10780,CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N,0,0.82453465,204 -10791,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1,0,0.17663671,18065 -10801,CCCCC1CC(C)(C(=O)CSc2nc3ccccc3s2)OC1=O,0,0.17103344,18512 -10802,CCn1ncc(/C=N/O)c1C,0,0.50334203,3172 -10829,COc1ccc(/C(O)=C/C(=O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.56323856,2215 -10856,COc1ccc(NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.44227645,4486 -10860,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1,0,0.48562834,3506 -10864,Cc1ccc(CNC(=O)CSCC(=O)O)cc1,0,0.056524314,24045 -10894,COc1ccccc1Cn1c(-c2ccccc2OC)nc2ccccc21,0,0.60342294,1700 -10895,CCOc1cccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)c1,0,0.16195123,19196 -10918,COCCNC(=O)c1cc2ncc(Br)cn2n1,0,0.19708166,16552 -10938,CCOc1ccccc1OCC(=O)NC1CCCCC1,0,0.20651977,15798 -10954,c1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.5304447,2697 -10975,CN(C)CCC(=O)NCC1OCCc2ccccc21,0,0.20709012,15749 -10979,CCOC(=O)Cn1c(=O)c(-c2ccccc2NC)nc2ccccc21,0,0.41829824,5132 -10999,COC(=O)c1cccc(NC(=O)c2cccs2)c1C,0,0.3207807,8703 -11003,CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1,0,0.22810775,14285 -11005,COc1cc(OC)c(NC(=O)CCc2ccccc2)cc1Cl,0,0.34660935,7560 -11019,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccnc1,0,0.2753977,11104 -11020,CC(=O)Nc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.28579026,10459 -11030,CC(C)c1cc(Br)ccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.30171385,9634 -11041,CCCSc1nnc(C(C)C)n1N,0,0.1697829,18616 -11043,Cc1cccc(NC(=O)NCC(F)(F)F)n1,0,0.25368914,12470 -11076,COc1ccc(C(O)c2nccn2C)cc1,0,0.3152915,8971 -11093,COc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,0,0.22043629,14788 -11120,Cc1cc(N2CCOCC2)c2c(N)cc(C)c(C)c2n1,0,0.56820685,2146 -11133,COc1ccc(Nc2nc(N)nc(CSc3nncn3C)n2)cc1,0,0.18859762,17199 -11186,COC(=O)/C(=C/Nc1cccc2ccccc12)[N+](=O)[O-],0,0.55211586,2361 -11187,Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1,0,0.7766116,374 -11191,CCCN(CCO)Cc1ccc2ccccc2c1,0,0.3476664,7512 -11196,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,0,0.5941155,1817 -11207,COc1ccc(CN(C)c2ncnc(N)n2)cc1,0,0.28243953,10677 -11226,CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccccc2)c1C,0,0.2743856,11161 -11239,COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1,0,0.4907545,3409 -11282,COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.08723354,23425 -11289,Clc1ccc(-c2nc(Cc3ccccc3)no2)cc1,0,0.27518716,11114 -11305,O=C1CC(N(C(=O)c2ccco2)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.27447423,11153 -11310,CCC(=O)N(CCC(c1ccco1)c1ccccc1OC)Cc1cccs1,0,0.28340825,10605 -11331,O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.26198822,11961 -11345,COc1ccccc1CNC(=O)Cn1cccc1,0,0.14301164,20537 -11358,Cc1nc2ncc(Br)cc2[nH]1,0,0.34705758,7535 -11376,COc1ccc(NC(=O)NCCCN2CCCC2=O)c(OC)c1,0,0.106510535,22662 -11384,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc(C(C)=O)c1C,0,0.2090296,15585 -11393,Cc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.23579513,13746 -11403,CCc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.32799345,8339 -11404,CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.2176291,14985 -11424,CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCc1ccccc1-2,0,0.8028902,275 -11431,Cc1ccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c(C)c1,0,0.6249925,1440 -11454,COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.16620527,18881 -11463,CCOc1ccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)cc1OCC,0,0.2807181,10787 -11467,CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)=N1,0,0.43599907,4635 -11477,O=S(=O)(c1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.15891574,19431 -11480,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)s1,0,0.1893175,17135 -11501,NC(=O)NC(c1ccccc1)c1ccccc1,0,0.30340508,9536 -11509,CCOCCCNC(=O)c1ccc(Br)cc1,0,0.27852473,10904 -11512,Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1,0,0.1267359,21612 -11522,CCOC(=O)N1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.2062362,15819 -11529,CC(=O)NCCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.37935385,6344 -11552,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.1895591,17107 -11560,CCOC(=O)Cc1c(C)nc2c(C#N)c[nH]n2c1=O,0,0.33754185,7939 -11572,CC1=NN(c2ccccc2)C(=O)C1(C)C,0,0.2486805,12838 -11578,COc1ccc(N=CC2=C(O)c3ccccc3C2=O)c(OC)c1,0,0.6081765,1635 -11613,CCNC(=O)c1cc2ccccc2o1,0,0.20366198,16041 -11649,O=C(O)COc1c(-c2ccccc2)oc2ccccc2c1=O,0,0.1974649,16522 -11653,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.24349722,13201 -11671,CC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[nH]c1=O,0,0.19266665,16880 -11702,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=S)[nH]c2c1,0,0.14978266,20080 -11768,CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1,0,0.39109045,5972 -11812,CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.6489233,1212 -11823,Cc1cccc(CN2CCN(CC(=O)NCc3cccs3)C2=O)c1,0,0.16815886,18735 -11837,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2C1=O,0,0.25803685,12202 -11848,CCOC(=O)N1CCN(c2c(N3CCN(c4cc(C)ccc4C)CC3)c(=O)c2=O)CC1,0,0.28174263,10718 -11861,O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1,0,0.36413693,6885 -11870,CC(Oc1ccccc1)C(=O)Nc1ccccc1O,0,0.21819839,14954 -11882,COP(=O)(OC)C1(Nc2ccc(C)cc2)CCCCC1,0,0.20191906,16167 -11892,Clc1cccc(CSc2ncnn2Cc2cccc(Cl)c2)c1,0,0.47314355,3753 -11917,Cc1cccc(-c2noc(CSc3ccccc3)n2)c1,0,0.2440875,13169 -11923,COCCNC(=O)COc1ccc(C)cc1C,0,0.0879984,23399 -11936,CN(C)CCNC(=O)COc1ccc(Cl)cc1Cl,0,0.14726079,20239 -11962,COc1ccc(-c2nn[nH]n2)cc1OC,0,0.19234565,16902 -11966,Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C,0,0.7630211,421 -11986,CCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1,0,0.1645077,19003 -11995,O=C(c1ccc(Cl)cc1)c1cnc2ccccn12,0,0.35427338,7260 -11996,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(F)cc4)n3C)cs2)n1,0,0.19438463,16742 -12040,CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2s1,0,0.48798394,3462 -12045,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.23927538,13492 -12051,CC(C)N1CC2(c3ccccc3)CN(C(C)C)CC(c3ccccc3)(C1)C2=O,0,0.18460561,17481 -12065,COc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.546297,2452 -12066,CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1OCC,0,0.27138615,11341 -12075,CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.16377819,19048 -12084,O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1,0,0.28677428,10413 -12089,O=C(O)CCCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.17173009,18456 -12094,CCCCOCCCNC(=O)CCCOc1ccccc1,0,0.12692319,21597 -12102,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCC1,0,0.22117743,14740 -12116,COc1ccc(NC(=O)CCCCCN2C(=O)CCC2=O)cc1Cl,0,0.21384576,15236 -12131,CCOC(=O)C1CCCN(C(=O)Cc2ccc(Cl)cc2)C1,0,0.20192517,16166 -12144,CCC(C)N=Cc1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.3897905,6016 -12165,Cc1ccc(C)c(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2)c1,0,0.17596704,18105 -12173,CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1,1,0.5618797,2234 -12180,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2nc[nH]c2c1,0,0.5512935,2379 -12216,CC(=O)c1cc2c(C)cc(=O)oc2cc1O,0,0.43978423,4545 -12224,CCOC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.09262498,23227 -12228,O=C(CSCCc1ccccn1)Nc1ccc(Br)cn1,0,0.13238314,21293 -12233,CCCCCCNC(=O)CSc1nccn1Cc1ccccc1,0,0.12146438,21924 -12243,COc1cc(-c2nnn(CC(=O)N3CCOCC3)n2)cc(OC)c1OC,0,0.14618656,20315 -12274,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1,0,0.15632905,19600 -12282,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC1CCCO1,0,0.25169644,12600 -12303,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1ccc(Br)cc1,0,0.28564808,10469 -12321,Cc1nnsc1NC(=O)OCCCl,0,0.88036036,94 -12334,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2C)c1,0,0.26002073,12083 -12341,COc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,0,0.50864005,3069 -12356,COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1OC,0,0.2735844,11213 -12357,COCCNC(=S)NNC(=O)c1ccco1,0,0.35459635,7248 -12362,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.4805022,3614 -12383,C=CCn1c(SCC)nc(O)cc1=O,0,0.20374763,16034 -12416,O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccco1,0,0.23732992,13638 -12420,COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.42044505,5070 -12421,COc1ccc(Cl)cc1-n1c(C)cc(C=O)c1C,0,0.54246145,2513 -12435,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)o1,0,0.4684105,3851 -12440,Cc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1,0,0.70202994,782 -12453,Cc1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.06427921,23969 -12454,Cc1cccc(CN2CCC(C(N)=O)CC2)c1,0,0.24843515,12861 -12462,CCOc1ccc2oc(=O)cc(C)c2c1,0,0.39140293,5964 -12478,CC(C)NC(=O)CSCc1cccc(Br)c1,0,0.14620267,20312 -12488,CC(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.2334217,13918 -12489,COc1ccc(N=CC2=C(O)c3ccccc3C2=O)cc1,0,0.6124317,1590 -12504,CN(C)c1nc(Nc2ccc(F)cc2F)c(C#N)c(=O)o1,0,0.61420774,1571 -12518,CC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1,0,0.5694531,2127 -12531,CCC(C)(C)NC(=O)Cc1ccc(OC)c(OC)c1,0,0.23476997,13828 -12540,CC(C)CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.6748058,994 -12546,CCOc1ccc(NC(=O)N(CC(C)C)CC(C)C)cc1,0,0.22046313,14784 -12553,Cc1ccc(C(=O)N2CCCC2)cc1Br,0,0.20100638,16236 -12557,O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O,0,0.51113904,3019 -12566,COCCn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.2819473,10711 -12570,COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,0,0.520922,2856 -12574,Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)C3C4CC5OC(=O)C3C5C4)c2)c1,0,0.19938868,16359 -12598,CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1N,0,0.08840111,23381 -12626,O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.13781907,20922 -12646,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1,0,0.25091162,12664 -12647,COC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.14021163,20753 -12660,O=C(c1cnc2sccn2c1=O)N1CCc2ccccc21,0,0.41996694,5084 -12667,CCOC(=O)CSc1cc(=O)n(CC)c2ccccc12,0,0.24817964,12874 -12693,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.27043498,11389 -12697,O=C(NCc1cn2ccccc2n1)c1ccco1,0,0.14792551,20206 -12707,CCOc1cc(C#N)c(NC(=O)c2cccnc2Cl)cc1OCC,0,0.6428853,1258 -12713,COc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1,0,0.4307495,4776 -12715,Cn1c(=O)c2c(SCc3ccccn3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.14310262,20531 -12722,N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N,0,0.6810626,943 -12736,CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1,0,0.28129858,10748 -12761,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1,0,0.3038132,9506 -12763,O=C(CCl)Nc1cccn2ncnc12,0,0.8858188,81 -12775,COC(=O)c1cn(NC(=O)c2cccc(F)c2)c(=O)c2ccccc12,0,0.26923507,11467 -12781,CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.12897363,21474 -12792,CC(C)OC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.054742668,24061 -12800,CCN(CC)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O,0,0.59798706,1760 -12802,CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N(C)C)n1,0,0.31104934,9148 -12814,Nc1cccc2nc3ccccc3cc12,0,0.7092044,734 -12822,CC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1,0,0.5966474,1780 -12840,CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1,0,0.36086842,7016 -12857,CC(=O)OC1CC(n2ccc(NC(=O)c3ccccc3)nc2=O)OC1CO,0,0.2425494,13267 -12893,CCn1c(=O)cc(SCC(=O)NCc2ccc(C)o2)c2ccccc21,0,0.30913323,9243 -12928,Cc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,0,0.22860362,14239 -12945,Cc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccco2)cc1,0,0.1002188,22934 -12951,CCOC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F,0,0.15126218,19978 -12953,COC(=O)c1ccc(CON2C(=O)c3ccccc3C2=O)cc1,0,0.17398246,18264 -12966,Brc1ccc(Oc2ncc(CN3CCN(c4ccccc4)CC3)s2)cc1,0,0.48785794,3464 -12969,CCOC(=O)CSc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1,0,0.17239954,18401 -12978,CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NCCCOC)c1C,0,0.23156756,14035 -12979,CCOc1ccc(CCNC(=O)c2cc3sccc3n2CC)cc1OCC,0,0.41060117,5380 -12981,COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1OC,1,0.6286668,1405 -13007,O=C(O)CCS(=O)(=O)Cc1ccccc1Cl,0,0.19519067,16685 -13039,CCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1,0,0.32740688,8367 -13067,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(Cl)cc1Cl,0,0.6323454,1360 -13078,COc1cc2[nH]c(=O)n(Cc3ccccc3Cl)c(=O)c2cc1OC,0,0.35898992,7087 -13083,CCN(CC)C(=O)C(=O)c1cccn1-c1ccccc1C#N,0,0.26676837,11646 -13091,CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC(C)CC,0,0.09817106,23001 -13093,Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1,0,0.13380541,21208 -13110,COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.13338788,21226 -13113,CC(C)CCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.19035669,17050 -13123,Cc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.20102753,16233 -13189,COc1ccccc1-c1nn2c(=O)cc(C)nc2s1,0,0.50133157,3216 -13197,COC(=O)C(C)(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.2770462,10999 -13203,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1,0,0.63110876,1369 -13205,Cc1cccc(-c2nc(CS(=O)CC(=O)NCc3cccs3)c(C)o2)c1,0,0.15406722,19764 -13218,O=C(Cc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1)NCc1ccco1,0,0.28371638,10584 -13221,Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(CC(C)C)c1=O,0,0.30019605,9708 -13233,Cc1cc(C)nc(NC(=O)COc2cc(Cl)cc(Cl)c2)n1,0,0.31586465,8939 -13237,C=CCNc1nc(-c2ccccn2)nnc1-c1ccccc1,0,0.3956896,5820 -13240,O=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cn1,0,0.51135015,3014 -13255,COC(=O)c1cc(=O)n(CCc2ccccc2F)c(=Nc2ccc(F)c(Cl)c2)s1,0,0.5377806,2575 -13263,CCC1(O)CC(C(=O)OC)=NN1C(=O)c1ccccc1,0,0.2152477,15145 -13270,CCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.12666573,21617 -13288,CC(C)OCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.14812508,20191 -13304,CCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1,0,0.3095183,9221 -13314,COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1,0,0.52887815,2722 -13323,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1,0,0.6439032,1255 -13344,Cc1cc(C)cc(NC(=O)c2nccnc2C(=O)O)c1,0,0.166314,18873 -13371,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2)cc1N,0,0.39691883,5782 -13388,Cc1ccc(NC(=O)c2cccs2)cc1,0,0.30265763,9577 -13411,CCSc1nnc(-c2cccnc2)n1-c1ccc(C)c(Cl)c1,0,0.1690945,18673 -13413,CCOc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1OCC,0,0.13930699,20816 -13414,CC(C)CCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.10833376,22568 -13419,O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.20127521,16218 -13424,CCOC(=O)c1c(C=O)c(C)n(Cc2ccc(Cl)cc2)c1C,0,0.6363813,1325 -13426,CCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.28342438,10602 -13428,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC,0,0.25639188,12302 -13471,Clc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.37739617,6398 -13493,CCN(CC)C(=O)C1CCCN(Cc2ccccc2)C1,0,0.22691834,14356 -13499,CCCCOCCCNC(=O)c1ccc(OC)cc1,0,0.190311,17054 -13539,COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3cccn3)c1)C2=O,0,0.60863537,1630 -13555,CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.28616866,10440 -13556,O=C(Nc1ccccc1-c1ccccc1)c1ccc(Br)o1,0,0.32204953,8634 -13558,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)CCCC1=O,0,0.19745766,16524 -13581,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O,0,0.23763546,13616 -13593,CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.08773564,23411 -13594,CCc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1,0,0.24082474,13385 -13598,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1Cl,0,0.24375814,13187 -13600,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)c(Cl)c1Cl,0,0.27401102,11188 -13603,CCc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.32619968,8420 -13604,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.34750926,7521 -13614,CCc1nc2ccccc2[nH]1,0,0.37206873,6603 -13617,COc1cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(OC)c1,0,0.22584885,14428 -13625,CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.29146826,10179 -13626,COc1ccc(CCC(C)NCCc2ccccc2)cc1,0,0.31840754,8817 -13638,O=C(CCCOc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.25371566,12467 -13688,Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1,0,0.3037043,9514 -13702,CCCCOC(=O)NC(NCC(O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.29238945,10125 -13704,Cc1ccc(SCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.1834888,17548 -13760,Cc1ccc(OCCCn2ccnc2)cc1C,0,0.26323247,11880 -13773,Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.14104843,20697 -13804,CC(C)(C)C(=O)N1CCCC1C(=O)O,0,0.1566856,19572 -13814,CC1CC(C)CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1,0,0.60534066,1674 -13815,C=CCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.37235454,6590 -13818,CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O,1,0.67408836,1001 -13820,COC(=O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.116280034,22195 -13830,COC(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.106121354,22680 -13840,CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N,0,0.2675358,11586 -13847,CCCS(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.15835546,19474 -13855,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.11720139,22144 -13881,Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5CC=CC(C)C5C4=O)c3)CC2)c1C,0,0.21311386,15281 -13914,Cc1ccc(NC(=S)NCc2cccn2C)cc1,1,0.3391035,7868 -13934,CC1(c2ccccc2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.44735664,4346 -13949,CCOC(=O)C(=CNc1cc(C)nn1-c1ccc(C)cc1)C(=O)OCC,0,0.3554597,7219 -13961,CCOC(=O)C1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.15520126,19685 -13966,COC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.1785417,17937 -13988,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.27888435,10885 -13989,O=c1c2cc(F)ccc2[nH]c(=S)n1CCCN1CCOCC1,0,0.21370281,15245 -13993,CCOc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OCC,0,0.29883748,9782 -13994,CCOC(CNC(=O)c1cc(C)nn1-c1ccccc1)OCC,0,0.14496686,20403 -14007,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCCOC,0,0.26054582,12050 -14014,CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1,0,0.5159664,2923 -14062,COCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2C1=O,0,0.2669785,11631 -14085,Cc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1,1,0.95898366,10 -14104,CN(C)C(=O)Oc1c(Cl)cc(Cl)c2ccccc12,0,0.35297504,7313 -14128,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.6079237,1642 -14150,Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1,0,0.40917918,5415 -14154,COc1cc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC,1,0.9765301,4 -14155,COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1,0,0.51891005,2883 -14163,CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.21470705,15179 -14167,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.19147487,16979 -14180,COc1cc(C(=O)NCCCN2CCCC2=O)cc(OC)c1OC,0,0.22354843,14586 -14186,CCCCCNC(=O)c1ccccc1SC,0,0.20920211,15574 -14201,CCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C,0,0.14878234,20147 -14207,CCCCOc1ccc(C(=O)N2CC(C)OC(C)C2)cc1,0,0.25378966,12465 -14216,COC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1,0,0.55434626,2333 -14219,CCOP(=O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)OCC,0,0.44773066,4337 -14230,O=C1c2ccccc2C(=O)N1CCOc1ccccc1,0,0.28429246,10551 -14244,CCOCCCNC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.17543615,18151 -14253,Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1,0,0.541117,2531 -14264,CSc1ccccc1C(=O)NCCCOC(C)C,0,0.18579772,17398 -14271,CCOC(=O)CNC(=O)c1ccccc1,0,0.19792542,16472 -14275,CCC(C)NC(=O)Nc1ccccc1C,0,0.078062244,23684 -14286,CC(Cc1ccccc1)NC(=O)NC(C)Cc1ccccc1,0,0.29503942,9984 -14303,CCCOC(=O)/C(C)=N\NC(=O)c1ccco1,0,0.22399712,14557 -14330,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1,0,0.22028653,14804 -14349,CN(c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1)S(C)(=O)=O,0,0.19422542,16755 -14377,CCCN(CCO)CCCc1ccccc1,0,0.2660799,11694 -14378,CCN(CC)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.6868857,899 -14381,CCOC(=O)N1CCN(Cc2c(F)cccc2F)CC1,0,0.21115448,15416 -14387,COc1ccc(NC(=O)c2ccccc2F)cc1Cl,0,0.39492184,5844 -14391,O=C(Nc1ccccc1)NC1CCCCC1,0,0.24014378,13435 -14411,COc1cccc2c(=O)n(CC(=O)Nc3ccccc3)ccc12,0,0.26742533,11592 -14425,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.126051,21654 -14434,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1,0,0.1844674,17495 -14436,COc1cc(NS(=O)(=O)c2ccc(C)c(C)c2)c(OC)cc1Cl,0,0.52996176,2703 -14440,CC1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.1956158,16647 -14445,CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.5235311,2827 -14481,CCOP(=O)(c1ccccc1)C1(O)CCCCC1,0,0.22582173,14431 -14537,CCSc1nnc(NC(=O)COc2ccccc2)s1,0,0.18442018,17499 -14552,CCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O,0,0.25166854,12603 -14572,CC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1,0,0.17535369,18158 -14574,CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.20734742,15731 -14584,CCOc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1F,0,0.12822591,21506 -14588,O=C(COc1ccccc1)Nc1ncccn1,0,0.17008393,18585 -14605,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.22262691,14644 -14618,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.24301639,13231 -14624,CC(C)CC(=O)Nc1ccccc1Oc1ccccc1,0,0.2902447,10241 -14662,Cc1c(C(=O)C(C)C)n(C)c2ccccc12,0,0.3167124,8893 -14673,CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.5837922,1943 -14680,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1,0,0.3961403,5800 -14693,CCCCN(C)/C=N/c1c(C#N)cnn1-c1ccc(C)cc1,0,0.30156106,9642 -14704,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC,0,0.32094774,8694 -14731,COC(=O)COc1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.117260106,22141 -14740,COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1,1,0.89636886,64 -14743,C=CCN(CC=C)C(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.38459304,6183 -14746,COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1,0,0.19976689,16328 -14748,COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1ccccc1SC,0,0.6245261,1445 -14757,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,0,0.07152117,23838 -14769,COc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1,0,0.46057048,4042 -14802,CC1=C(/C=C/C(=O)O)C(C)(C)CCC1,0,0.34351215,7684 -14804,CCC(C)c1c(O)nc(SCC(=O)Nc2ccccc2)[nH]c1=O,0,0.10107253,22889 -14805,NS(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.23352483,13906 -14826,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)cc1,0,0.10791926,22594 -14848,Clc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1,0,0.38555104,6150 -14852,CCCN(CCC)CCCNc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.2599291,12089 -14856,CCCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1,0,0.15282902,19859 -14863,O=C1N(Cc2ccccc2F)c2ccccc2C12OCCCO2,0,0.20603862,15837 -14876,COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.31741333,8867 -14880,CCOc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.29163352,10166 -14883,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1C,0,0.26126662,12006 -14901,COC(=O)c1ccc(-c2ccco2)n1Cc1cc(C)ccc1C,0,0.43746474,4602 -14919,CCOc1ccc(NC(=O)NCCCn2c(C)nc3cc(C)c(C)cc32)cc1,0,0.57671064,2034 -14925,Cc1ccc(NC(=O)CCn2cccc2)cc1F,0,0.1506348,20014 -14944,O=C(N/N=C/C=C/c1ccccc1)c1cccc(Br)c1,0,0.6350549,1332 -14945,Cc1cc(Cl)ccc1OCC(=O)NCc1ccncc1,0,0.22655377,14379 -14956,Cc1ccccc1OCc1nc(-c2ccc(Br)o2)no1,0,0.17780933,17985 -14974,COCCCNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.16927086,18659 -14982,Cc1ccc(Nc2c(-c3ccc(C)o3)nc3cnccn23)cc1,0,0.58309215,1953 -14997,CCC1Oc2ccccc2N(Cc2ccccc2C)C1=O,0,0.32662192,8395 -15049,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC(C)C1,0,0.09201338,23256 -15059,CC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1,0,0.11202084,22407 -15063,Cc1ccc(NC(=O)Nc2cccs2)nc1,0,0.32243705,8618 -15086,CCOC(=O)c1cccc(C(=O)Oc2ccccc2)n1,0,0.19041327,17045 -15093,CCCCCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.2693358,11459 -15104,COCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.24608773,13024 -15115,CCOc1ccc(CCNC(=O)c2cc3ccccn3n2)cc1OCC,0,0.3347164,8066 -15154,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.1848302,17463 -15171,COc1ccc(OC)c2c1sc(=NC(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C,0,0.3450942,7625 -15182,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCc1ccccn1,0,0.21571101,15109 -15185,CNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.13924511,20822 -15187,COc1ccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)cc1OC,0,0.23491342,13809 -15189,Cc1cccc(NC(=O)C2NC(=O)CC2c2ccccc2)c1C,0,0.21070462,15446 -15202,CCc1ccc(NC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(OC)c2)cc1,0,0.3997384,5711 -15205,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1)OC,0,0.28033578,10811 -15206,COc1ccc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.5037585,3162 -15217,CCC(C)N1CC(C(=O)O)CC1=O,0,0.16732207,18804 -15220,Cc1ccc(CSCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C(=O)O)cc1,0,0.12639457,21632 -15230,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccccc2)C(C)C)cc1,0,0.14957513,20099 -15246,O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)C1CCCCC1,0,0.15523732,19680 -15261,Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.5488062,2418 -15263,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccccc3)c2cc1C,0,0.45640922,4128 -15272,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1,0,0.28107616,10763 -15284,Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1,0,0.633264,1351 -15292,N#CCN1CCC/C1=C\[N+](=O)[O-],0,0.3706864,6659 -15333,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1,0,0.27614996,11056 -15338,COc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.181828,17692 -15380,CCC(C(=O)O/N=C(\N)c1ccccc1)c1ccccc1,0,0.38849124,6053 -15388,CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.32482684,8494 -15394,CCOC(=O)C(=O)Nc1nnc(C2CCCCC2)s1,0,0.24385023,13182 -15395,COc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.30950183,9222 -15396,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,0,0.3370143,7965 -15423,CC(CCc1ccccc1)NC(=O)c1ccccc1,0,0.32050943,8716 -15426,COc1ccc(CNC(=S)Nc2cccc(C)c2)cc1,0,0.37297058,6554 -15437,Cc1ccoc1C(=O)Nc1cccc(Oc2ccccc2)c1,0,0.56201977,2230 -15461,COc1cccc(NC(=O)CC2COc3ccccc3O2)c1,0,0.18939088,17120 -15463,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc4c(c3)OCCO4)ccc12,0,0.121305585,21932 -15464,CCCn1c(Nc2ccccc2)nc2ccccc21,0,0.4390346,4566 -15469,CCOC(=O)/C(C(N)=NCC(C)C)=C(/O)c1ccccc1,0,0.297126,9874 -15490,CCCCn1c(Nc2ccccc2)nc2ccccc21,0,0.4390346,4567 -15496,COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1ccccn1,0,0.7331216,593 -15509,COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)n2)cc1,0,0.81930107,226 -15523,CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,0,0.33166173,8185 -15534,C=CCSc1nnc2nc3[nH]c4c(C)cccc4c3nn12,0,0.44238394,4477 -15539,COC(=O)Cn1cnc2ccccc2c1=O,0,0.08535655,23495 -15585,COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)c(OC)c1,0,0.10912712,22538 -15614,Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)CC2=O,0,0.33974698,7838 -15626,O=C(c1ccco1)N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.26782826,11571 -15676,CCOCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.35724005,7152 -15679,CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.18299666,17587 -15702,c1ccc(Cc2nc3ccccc3o2)cc1,0,0.30531976,9441 -15706,COc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.4794862,3628 -15710,CCOC(=O)c1oc2cccc(O)c2c1C,0,0.45917195,4076 -15720,CCCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.10239167,22831 -15735,COCCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.17300269,18355 -15745,COC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O,0,0.25546214,12365 -15746,COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC,0,0.28997228,10256 -15748,COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)c(O)c1,0,0.7880392,327 -15760,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.31356966,9054 -15762,CN1C(=O)CC(C(=O)O)SC1=Nc1cc(Cl)c(O)c(Cl)c1,0,0.3016336,9639 -15763,Cc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1,0,0.21538433,15129 -15766,Cc1nnc(SCc2ccc(C(=O)O)cc2)s1,0,0.077308804,23706 -15797,CCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F,0,0.21603012,15095 -15801,CCOc1ccc(S(=O)(=O)NCCOC)cc1C,0,0.17075935,18531 -15821,COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC,0,0.3625754,6945 -15828,Cc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1,0,0.3227944,8606 -15862,Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.5353413,2608 -15869,COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.35971373,7056 -15875,CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1,0,0.35273808,7319 -15886,CC(C)CC(=O)Nc1nnc(-c2ccco2)s1,0,0.2536293,12477 -15887,COc1ccc(CC(=O)NCc2ccco2)cc1OC,0,0.24642435,12999 -15891,O=C(CSc1ncn[nH]1)Nc1nc(-c2ccccc2)cs1,0,0.17442541,18228 -15915,Cc1ccc(C(=O)Nc2ccc(F)cc2F)o1,0,0.36032188,7039 -15919,COC(=O)c1ccc(OCC(=O)c2ccccc2)cc1,0,0.21983762,14845 -15922,COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.23441662,13846 -15941,Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.17965026,17861 -15969,Cc1ccc(SCCNC(=S)Nc2cc(C)cc(C)c2)cc1,0,0.3735815,6529 -15972,CN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1,0,0.23950322,13477 -15977,Cc1cccc(NC(=S)NN2CCOCC2)c1C,0,0.14530112,20377 -16022,O=C1CCC(=O)N1OCCCOc1ccccc1,0,0.18771182,17260 -16023,COc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)c(OC(C)=O)c([N+](=O)[O-])c1,0,0.7745305,381 -16035,Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C,0,0.15337124,19816 -16038,Cc1nc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)sc1C,0,0.42870456,4832 -16047,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)n1,0,0.22165969,14704 -16069,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1,0,0.35706207,7162 -16094,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1637924,19047 -16127,CN(C)c1ccc(C(=S)N2CCCCCC2)cc1,0,0.28255084,10662 -16139,CC(C)C(=O)Nc1cccc(C(=O)N2CCCCC2C)c1,0,0.15650946,19585 -16155,COc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1,0,0.25044423,12693 -16173,Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)c(C)c1,0,0.42381716,4959 -16177,CC1(C)CC(=O)c2c(O)cc(OCc3ccc(Br)cc3)cc2O1,0,0.4519114,4240 -16206,C/C(=N\NC(N)=O)C1(C)CCCCC1,0,0.26590365,11706 -16212,CCCCOC(=O)Nc1cccc(Cl)c1C,0,0.29603904,9922 -16213,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19674698,16573 -16246,COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O,0,0.3023525,9597 -16258,O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14360073,20501 -16260,CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1,0,0.2434635,13204 -16268,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc23)cc1,0,0.28804243,10354 -16274,Cc1cc(=O)[nH]c(N2CCc3ccccc3C2)n1,0,0.35544083,7221 -16277,OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1,0,0.34674254,7552 -16302,COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(C(=O)OC)c1,0,0.34762594,7514 -16307,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1,0,0.22966905,14168 -16308,COc1ccc(OC)c(N(CC(N)=O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.24476172,13125 -16321,COC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.14511353,20391 -16323,C/C(=N\OCC(=O)N/N=C/c1ccc(C)cc1O)c1cccs1,1,0.77501106,378 -16324,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.31788316,8846 -16330,CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.21999086,14830 -16339,C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1,0,0.20894998,15591 -16346,Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCc2ccccc21,0,0.4780689,3657 -16364,CCCC1(C)SC(NC(C)=O)=NN1C(C)=O,0,0.24017394,13432 -16367,CCCCC(=O)Nc1ccc(Br)cn1,0,0.346924,7541 -16371,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Br)cc1,0,0.6555538,1145 -16376,Fc1ccc(NCc2cccnc2)cc1F,0,0.18949856,17114 -16377,COc1cccc(CNc2ccc(F)c(Cl)c2)c1,0,0.35291567,7315 -16387,OCCN(Cc1ccccc1)Cc1cccc(Cl)c1Cl,0,0.5219909,2846 -16401,COc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.45789903,4099 -16404,CC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1,0,0.29949448,9748 -16416,Cc1ccc(CNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1,0,0.17629363,18085 -16431,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1Cc1ccco1,0,0.27501076,11126 -16433,COc1cc(/C=C2/N=C(C3CCCCC3)OC2=O)cc(OC)c1OC,0,0.6566497,1138 -16434,Cc1ccccc1-c1noc(C2CCCCC2)n1,0,0.25175738,12594 -16442,COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1Cl,0,0.6075811,1648 -16466,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1cc(C)ccc1C,0,0.56949383,2126 -16486,COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2ccccc2OC)c1,0,0.4331875,4707 -16489,COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(C)cc4)no3)CC2)cc1,0,0.1970597,16554 -16506,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,0,0.25641114,12301 -16514,O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.27370164,11206 -16529,CCN(CC)C(=O)Cn1cnc2sc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2c1=O,0,0.37884012,6356 -16543,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1OC,0,0.16753335,18784 -16553,COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C,0,0.5479481,2430 -16581,CC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.25661683,12286 -16609,CCn1c(=O)n(CC)c2cc(S(N)(=O)=O)ccc21,0,0.2354264,13774 -16615,Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1,0,0.9011517,55 -16618,COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2)c1F,0,0.3243638,8519 -16619,Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3)cc1,0,0.19315091,16836 -16622,O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccccc1,0,0.15155944,19955 -16631,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(F)cc4)c3C2=O)CC1,0,0.28783843,10365 -16646,COc1cc(OC)c(C#N)c(S(=O)(=O)Cc2ccccc2)c1,0,0.45472193,4164 -16657,Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CCCC1,0,0.073238306,23797 -16687,Cc1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.29160935,10171 -16698,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1,0,0.2909448,10205 -16700,O=C1c2ccsc2SCCN1Cc1cccc(Cl)c1,0,0.31384647,9043 -16705,COCCN1Cc2cccc(C(=O)NC(C)c3cccs3)c2C1=O,0,0.20505893,15924 -16709,CCCN1Cc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C1=O,0,0.2633522,11869 -16721,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCC(OC)OC)ccc2CO)CC1,0,0.11158547,22433 -16725,CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3OC)nc3ccccc23)C1,0,0.42905763,4821 -16761,Cc1cccc(N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c1,0,0.70200306,784 -16768,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.445141,4407 -16783,O=C(c1ccco1)c1cn(Cc2ccccc2)c2ccccc12,0,0.43040207,4783 -16808,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccnc3Cl)nc2n1,0,0.31331748,9067 -16828,COc1oc(-c2ccccc2C)nc1C(F)(F)F,0,0.4217297,5026 -16837,Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)cc1,0,0.24904357,12815 -16847,O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25697622,12263 -16864,O=c1[nH]c(SCc2cccc(F)c2)nc2c1CCCC2,0,0.11337989,22354 -16921,COc1ccccc1OCc1ccc(C(=O)N(C)C)o1,0,0.23781319,13597 -16935,O=C(C(NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.24735531,12933 -16949,Oc1ccccc1-c1nc2cnccn2c1Nc1ccc2c(c1)OCCO2,0,0.65465987,1155 -16963,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(C)cc1,1,0.17237355,18403 -16967,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.06818293,23909 -16989,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc1OC,0,0.48848054,3447 -16991,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1,0,0.078112036,23682 -17010,CCN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1,0,0.3334947,8119 -17019,COC(=O)c1sccc1NC(=S)N1CCCCC1C,0,0.1770326,18044 -17027,COc1cccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)c1,0,0.41290948,5290 -17035,COc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.25644827,12298 -17053,CCCCCCCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.16853307,18716 -17055,O=C(NNC(=O)c1ccccc1Br)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1,0,0.2975637,9855 -17066,O=C1NCCN1Cc1ccccc1,0,0.22124998,14734 -17073,COc1cc(C2=NOC(C(=O)NCc3ccccn3)C2)cc(OC)c1OC,0,0.5331012,2656 -17103,CCOC(=O)C1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.039016806,24122 -17114,CCOc1ccccc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.11803117,22102 -17124,COc1ccc2cc3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)oc3nc2c1,0,0.76690567,410 -17156,CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1,0,0.26200792,11958 -17196,Cc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1,0,0.07949355,23645 -17201,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.72330475,642 -17225,CCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1,0,0.3919918,5943 -17240,CCCCNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.27588978,11066 -17241,CCOC(=O)CNC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.2932915,10081 -17248,CN(C)CCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.14116031,20688 -17251,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1OC,0,0.22446609,14516 -17256,CCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C,0,0.19290896,16854 -17261,Cc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2cccs2)cc1,0,0.22481532,14487 -17266,Cc1nc2nc(C)c(CCC(=O)O)c(C)n2n1,0,0.16997017,18597 -17316,C=CCN(C#N)c1nc(OC)nc(N2CCCC2)n1,0,0.31676966,8888 -17331,COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1,0,0.37756228,6394 -17332,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.23964998,13467 -17335,COc1ccc(N2CCC(CNC(=O)Nc3cccc(OC)c3)C2)cc1,0,0.31115404,9143 -17337,CCOC(=O)c1cn2nc(-c3ccc(OCC)cc3)cc2nc1C1CCN(C(=O)OC(C)(C)C)CC1,0,0.3610033,7009 -17343,CC(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,0,0.17448904,18225 -17347,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.18920414,17148 -17373,O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.103712924,22785 -17386,COc1ccc(C2SCC(C(=O)NCc3ccc(F)cc3)N2C(C)=O)cc1,0,0.110400766,22476 -17411,COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1,0,0.16092175,19283 -17425,CCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)c2cccnc12,0,0.66131306,1101 -17446,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.11365162,22336 -17502,COc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1,0,0.50892866,3065 -17543,CC(C)Oc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.16200124,19193 -17546,COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.35102668,7376 -17553,CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.2941799,10034 -17562,Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1,0,0.41820872,5133 -17583,Cc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.2958332,9937 -17584,CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.32740995,8366 -17598,CCc1ccc(CNC(=O)C2CC(=O)N(CCc3ccc(C)cc3)C2)cc1,0,0.19702654,16557 -17600,O=C(NC1CCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.112817556,22380 -17605,COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,0,0.29401404,10045 -17623,O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.09819964,22999 -17636,C=CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.2494542,12772 -17647,CC(C)CCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.09443265,23162 -17660,COc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1,0,0.27413115,11184 -17670,Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc1ccccc1,0,0.2890213,10296 -17672,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCC5(CC4)OCCO5)nn3c2C)cc1,0,0.37466037,6487 -17741,CCOC(=O)c1ccc(Nc2nc(C(=O)OCC)nc3ccccc23)cc1,0,0.42616406,4900 -17744,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)no2)cc1,0,0.36095044,7012 -17745,CCCCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.30786973,9301 -17751,CCN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)CC1,0,0.29368317,10059 -17754,Cc1nn(Cc2n[nH]c(=S)n2Cc2ccccc2)c(C)c1Cl,0,0.35678217,7167 -17759,CCOc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,1,0.662464,1093 -17785,CC(=O)Nc1ccc(NC(=O)CSCCc2ccccn2)cc1,0,0.08282749,23566 -17799,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc(OC)c1OC,0,0.2561549,12326 -17803,COc1cccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)c1,0,0.3019271,9619 -17812,Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccccc3)cc2)c1C,0,0.42853865,4838 -17817,Cc1cc(C(=O)Nc2cccnc2Cl)on1,0,0.2612465,12007 -17820,Cc1ccc(CNC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.20662956,15786 -17842,COc1ccc(C2=NOC(C(=O)NCc3ccccn3)C2)cc1,0,0.3366519,7987 -17886,CCCS(=O)(=O)n1nc(-c2ccccc2)cc1N,0,0.35192475,7351 -17898,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1,0,0.27586365,11069 -17918,Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1,0,0.49961442,3248 -17946,Cc1cc(C)c(NC(=O)c2ccoc2C)c(C)c1,0,0.4747995,3728 -17965,Cc1ccccc1C1NC(=O)Cc2ccccc21,0,0.2626106,11924 -17996,CCCCSC1=NN1c1nc(N)nc(C)c1CC,0,0.33769694,7933 -18003,Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)cs1,0,0.4654468,3927 -18006,CCCCNCC(=O)Nc1ccc(NC(=O)CNCCCC)cc1,0,0.1496558,20089 -18015,COc1ccc(Cl)cc1C(=O)NCc1cn(C)nc1C,0,0.18250848,17630 -18073,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NCc1ccco1,0,0.2766205,11030 -18096,Cc1ccccc1CNC(=O)c1ccccc1C,0,0.25753558,12229 -18102,COc1ccc(-c2nc3ccccc3n2CCC(C)C)cc1OC,0,0.44779012,4335 -18117,O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCO,0,0.13705154,20971 -18119,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCC3C)cc2)c1,0,0.30492195,9455 -18130,CN(C)S(=O)(=O)c1c(Cl)cccc1Cl,0,0.21781433,14972 -18134,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)c1,0,0.25451273,12419 -18139,Nc1nc(N)nc(-c2ccc(Oc3ccccc3)cc2)n1,0,0.5723866,2089 -18140,OCc1cn(-c2ccccc2)nc1-c1ccco1,0,0.335514,8024 -18155,CCOc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.38472843,6175 -18158,C=CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.13325353,21236 -18167,CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.4386176,4580 -18172,Cc1ccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc2c1,0,0.47671512,3691 -18182,CCOC(=O)C(C(=O)Nc1ccccc1C)C1CCCCC1,0,0.11879081,22067 -18193,O=C(CN1CCOCC1)Nc1ccccc1,0,0.19337687,16817 -18208,C=CCNC(=O)c1cc(Cl)ccc1Cl,0,0.26284724,11904 -18236,O=C(CN1CCCCC1)N1c2ccccc2CCc2ccccc21,0,0.2700888,11411 -18240,CSC1=N/C(=C\c2cccc(F)c2)C(=O)S1,0,0.45404685,4180 -18247,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,0,0.13301043,21247 -18255,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)C1,0,0.15450595,19721 -18284,CC(C)Sc1nc2ccccc2c(=O)[nH]1,0,0.16102731,19280 -18294,CCOc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OCC)c1OCC,0,0.5679855,2149 -18305,COc1ccc(OC)c(C(O)c2coc3ccc(O)c(CN(C)C)c23)c1,0,0.45348018,4197 -18315,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(C)c2)cc1,0,0.2501114,12722 -18363,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1,0,0.18048081,17809 -18365,COc1ccccc1Nc1ncccc1C(=O)NCc1ccccc1,0,0.34015492,7818 -18393,CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2cc(C)c(C)cc21,0,0.56627446,2167 -18401,CCCCN(N=Nc1nonc1OC)c1nonc1OC,0,0.13001657,21414 -18406,CCOC(=O)C(NC(=O)CC(C)C)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F,0,0.37926748,6347 -18408,CC1=CCC2C(=O)N(Cc3ccccc3)C(=O)C2C1,0,0.19520281,16684 -18413,Cc1ccc(C(=O)NCCSC(C)(C)C)cc1,0,0.25652006,12292 -18428,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.13491975,21121 -18438,C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1cccs1,0,0.3267879,8389 -18447,CCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.06957537,23870 -18462,COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1,0,0.2559768,12343 -18476,O=C(CCCOc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.17144075,18491 -18483,COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1,0,0.6545012,1157 -18497,Cc1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(C)cc2)cc1,0,0.10172386,22859 -18514,COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1OC,0,0.62266225,1468 -18516,CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.17393953,18268 -18525,Cc1ccc(OCCCC(=O)N2CCOCC2)cc1,0,0.17435358,18233 -18540,COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC,0,0.4156213,5207 -18562,COc1ccc(OC)c(-n2c(-c3cnccn3)n[nH]c2=S)c1,0,0.3951403,5836 -18596,Cc1ccc(NS(C)(=O)=O)c(C(=O)c2ccccc2)c1,0,0.29327786,10082 -18608,Cc1ccc(S(=O)(=O)NCC(C)NS(C)(=O)=O)cc1,0,0.20790641,15676 -18629,Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1,0,0.78550756,340 -18632,O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.8468344,158 -18637,CCOC(=O)c1c(N)sc2c1CCC(CC)C2,0,0.23880424,13525 -18651,CCCCOCCCNC(=O)c1ccc(OCC)cc1,0,0.20554112,15873 -18673,COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,0,0.6346402,1337 -18675,CCC1Nc2ccccc2-c2nnc(SC)nc2O1,0,0.2716049,11330 -18676,COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1OC,0,0.11647974,22180 -18680,Cc1ccc(C(=O)N/C(N)=N/c2nc3ccccc3o2)cc1,0,0.5516102,2370 -18699,CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1,1,0.69781554,820 -18723,Cc1cccc(C=Nc2ccccc2C(N)=O)c1,1,0.6012333,1721 -18733,CCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC,0,0.25617528,12324 -18745,CCOCCNC(=O)c1ccc2c3c(cccc13)CC2,0,0.39750272,5765 -18746,O=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.2814452,10743 -18756,COC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3,0,0.1484381,20166 -18773,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1C,0,0.61712104,1536 -18778,COc1ccccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.14164072,20646 -18792,COc1ccc(C)c2sc(=NC(=O)c3ccccc3)n(C)c12,0,0.5257903,2782 -18793,CC(=O)OCc1nc2ccccc2s1,0,0.15413208,19761 -18832,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)nc(OC)n1,0,0.17158584,18475 -18848,CC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccccc2)s1,0,0.13142021,21336 -18849,COc1ccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.2642698,11811 -18861,Cc1ccc2c(c1)CCCN2C(=O)c1ccco1,0,0.23603533,13725 -18891,O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.21982993,14846 -18894,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21,0,0.53534216,2607 -18904,Cc1cc(C(=O)NCc2cccs2)no1,0,0.19834293,16436 -18919,Cc1cc(NS(=O)(=O)N(C)C)ccc1C(C)C,0,0.2307554,14093 -18956,CNC(=O)c1sc(-c2ccccc2)nc1C,0,0.33787805,7926 -18973,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccccc1F,0,0.44560122,4391 -18982,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,0,0.07444557,23771 -18994,O=C(CCCN1C(=O)CCC1=O)Nc1ccccc1F,0,0.109073475,22542 -19019,COc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1OC,0,0.25998777,12086 -19033,Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cccc(Cl)c1,0,0.4966104,3293 -19037,Cc1cc(=O)[nH]c(-c2ccccc2)n1,0,0.23259728,13963 -19042,CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O,0,0.19646771,16593 -19052,CNc1ncc(C(=O)C(C)(C)C)s1,0,0.22832207,14267 -19059,O=C1c2ccccc2SCC12COC(c1cccc(C(F)(F)F)c1)OC2,0,0.56886345,2136 -19060,COC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.497587,3277 -19069,CCOC(=O)CC1ON(C)C(=O)N1c1ccc(Cl)cc1Cl,0,0.30218926,9604 -19073,COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1,0,0.38787138,6078 -19078,CCOC(=O)C1CCCCN1Cc1cc(OC)ccc1OC,0,0.2173327,15004 -19083,CCOC(=O)C1CCN(Cc2cccc(OC)c2)CC1,0,0.241555,13339 -19090,CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,0,0.35616463,7187 -19093,CCOC(=O)C1=C(O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C,0,0.6808775,945 -19094,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)cc1,0,0.18197352,17679 -19133,CCc1cccc(CC)c1NC(=O)c1cccc(N)c1,0,0.37271988,6570 -19146,O=C(COc1ccc(Br)cc1CO)Nc1ccccc1,0,0.17904511,17901 -19195,Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)c(Cl)c1,0,0.5345225,2627 -19228,Cc1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1,0,0.21030071,15477 -19238,CCOc1ccccc1NS(=O)(=O)N(C)C,0,0.2861274,10443 -19239,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.38655084,6123 -19267,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCSc2ncccn2)n(C)c1=O,0,0.114341244,22295 -19288,C=CCc1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1,0,0.6054116,1673 -19305,CCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C,1,0.48778147,3468 -19309,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1,0,0.17153312,18480 -19312,COc1ccccc1C1CN(c2ccc(F)cc2F)N=C1c1cccs1,0,0.7942908,304 -19330,COC(=O)c1ccc(OCCOc2ccc(C(=O)OC)cc2)cc1,0,0.21997146,14834 -19333,COc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1,0,0.2907671,10216 -19344,CCc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1,0,0.25558352,12358 -19351,CC(C)n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.24023953,13427 -19386,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,0,0.17199183,18435 -19399,COc1cccc(Nc2ncnc3nc[nH]c23)c1,0,0.46659297,3892 -19404,COc1ccc(C)cc1NC(=S)NNC(=O)c1ccccc1Cl,0,0.51109815,3020 -19406,CSc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C,0,0.29855147,9797 -19413,Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)cc1Cl,0,0.2451203,13098 -19432,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NC1CCCCCC1,0,0.20292202,16103 -19435,O=C(Nc1ccccc1)Nc1cccc(Cl)c1,0,0.31412998,9032 -19441,CCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1,0,0.32507885,8479 -19456,Cn1c(O)c(C=NCCCC(=O)O)c(=O)n(C)c1=O,0,0.054931052,24058 -19475,O=C(NCCc1csc(-c2cccnc2)n1)c1ccccc1,0,0.27978826,10839 -19485,CCC(C)(C)NC(=O)Cc1ccc(C)cc1,0,0.25660166,12287 -19494,COC(=O)Cn1c(C)nc2ccccc21,0,0.0980787,23004 -19507,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(F)(F)F,0,0.18509026,17445 -19508,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13263704,21280 -19513,Cc1cc(S(=O)(=O)Nc2c(C)ccc3nsnc23)ccc1F,0,0.34623888,7575 -19529,COc1ccc(N=Cc2ccc[nH]2)cc1,0,0.40407094,5582 -19539,CCC(=O)Nc1cc(Cl)ccc1C(=O)O,0,0.14061676,20733 -19541,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl,0,0.31661788,8896 -19555,CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.28724465,10393 -19575,Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,0,0.3415294,7767 -19592,COc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.546351,2451 -19607,CN1CCC(=NNC(=O)C(=O)NC(C)(C)C)CC1,0,0.19647187,16591 -19624,CCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.26994988,11425 -19651,COc1cc(C=O)c(Br)cc1OC1CCCC1,0,0.5338901,2640 -19680,CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(OC)cc12,0,0.1544939,19725 -19706,CC12CCC(C(=O)Nc3ccccc3Br)(C/C1=N\O)C2(C)C,0,0.2683236,11536 -19716,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1,0,0.16233553,19162 -19735,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0,0.41663826,5174 -19759,COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1,0,0.24774723,12900 -19762,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccco2)cn3C)CC1,0,0.22162944,14705 -19779,CCCCN1C(=O)C2NN=C(C(=O)OCC)C2C1=O,0,0.15037434,20028 -19794,CCC(C)NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.12412039,21775 -19795,COc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1,0,0.7092678,732 -19806,CCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc12,0,0.7445906,517 -19833,Cc1ccc(S(=O)(=O)c2c(N)n(CCC(C)C)c3nc4ccccc4nc23)cc1,1,0.8184364,231 -19849,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.38729677,6100 -19872,Cc1ccc2c(c1)N(C(=O)CCC(=O)O)CCO2,0,0.15138182,19968 -19879,Cc1cc(=O)oc(C)c1C(=O)N1CCCc2ccccc21,0,0.41948417,5095 -19891,CN(C)S(=O)(=O)c1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1,1,0.7443436,519 -19927,CCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.30270708,9574 -19928,CCCOc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.14863442,20155 -19933,CCCCn1c(O)c(C(CC)=NCc2ccco2)c(=O)[nH]c1=O,0,0.26206443,11953 -19953,COC(=O)Cc1c(C)nc2nc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.106678344,22651 -19981,O=C(O)CN1C(=O)SC(Nc2ccc(C(=O)O)cc2)C1=O,0,0.07910916,23654 -19989,COc1ccc(N2CCN(c3oc(Cc4ccccc4)nc3C#N)CC2)cc1,0,0.33453956,8083 -20009,COc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.25499454,12390 -20015,Cc1ccc(N(CC(N)=O)C2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1,0,0.10599164,22687 -20025,CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1OC,0,0.24182636,13320 -20034,CCOP(=O)(OCC)C(NC(=O)C(C)C)C(Cl)(Cl)Cl,0,0.3280124,8338 -20037,CCCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.21605143,15092 -20041,CCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.27480477,11134 -20052,Cc1c(-c2ccc(F)cc2)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],0,0.71353763,707 -20056,Cc1ccc(C2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1,0,0.7781233,366 -20057,CN1CCN(/C=N/C2=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1,0,0.36349693,6910 -20095,CCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F,0,0.25008616,12725 -20112,CCOC(=O)C(C)c1ccc2cc(OC)ccc2c1,0,0.33296117,8137 -20115,CCOC(=O)Cn1nc(C)c2c1CCCC2=O,0,0.16179682,19218 -20139,CC(C)(C)NC(=O)CSC(=Nc1cccc(F)c1)NC#N,0,0.20457457,15960 -20161,CC(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.3141392,9031 -20171,Cc1[nH]c2ccccc2c1C(=O)CNc1nccs1,0,0.34618482,7578 -20213,COc1ccc(C(C#N)Nc2ccc(C)cc2)cc1,0,0.4375075,4601 -20238,C=CCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.3935752,5894 -20280,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1,0,0.11213011,22402 -20305,COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.20087421,16244 -20316,CCC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.20004632,16306 -20338,CC(=Nc1cccc(C)c1)c1sc2ccccc2c1O,0,0.70289725,776 -20348,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1,0,0.46483147,3945 -20357,Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1Cl,0,0.53425497,2630 -20374,Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1,0,0.7849686,343 -20378,Cc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N,0,0.45029932,4278 -20388,CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S,0,0.67306215,1012 -20403,Cc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.4518043,4244 -20405,CCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.43086928,4771 -20406,CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.43337485,4703 -20412,CC(C)COC(=O)Nc1ccc(C(=O)O)cc1,0,0.09791378,23010 -20422,CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1,0,0.5487511,2419 -20425,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1,0,0.3521913,7343 -20436,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1,0,0.17693025,18052 -20441,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.09623484,23082 -20463,O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O,1,0.8914309,71 -20515,CC(=O)N1N=C(c2cccc(Cl)c2)OC1c1ccc(C(C)C)cc1,0,0.51675254,2909 -20533,CCN(CC)CC(=O)c1c[nH]c2ccc(OC)cc12,0,0.25808385,12199 -20540,CC1(C)CCCN(C(=O)N2c3ccccc3Sc3ccccc32)C1,0,0.38249,6241 -20547,COc1ccc(NC(C#N)c2ccc(OC)cc2)cc1,0,0.42714202,4871 -20563,COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.14005189,20761 -20570,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cnn1-c1ccccc1,0,0.16147953,19241 -20579,CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1,0,0.079212464,23651 -20590,O=C(CN1CCSCC1)c1c[nH]c2ccccc12,0,0.1447866,20423 -20593,Cc1cc(=O)oc(C)c1C(=O)NCCc1ccc(F)cc1,0,0.21639572,15063 -20597,CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O,0,0.26201752,11957 -20600,CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2)c1=O,0,0.34513897,7619 -20627,CCOC(=O)c1c(C)sc2c1N(C(C)=O)c1cc(Cl)ccc1S2,0,0.5339831,2637 -20630,COC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1,0,0.2333835,13920 -20653,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1,0,0.48547748,3511 -20664,O=C1NCCCC1C(=O)Nc1ccccc1C(F)(F)F,0,0.14418896,20454 -20674,CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1,0,0.60872215,1628 -20708,CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.28356817,10593 -20714,COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)C(N(O)C(=O)Nc2ccccc2)C1(C)C,0,0.046996355,24104 -20725,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O,0,0.39063236,5991 -20729,COC(=O)CC1SC(=O)NC1=Nc1ccc(O)cc1,0,0.19551615,16660 -20750,CCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.18890055,17178 -20804,O=c1c2c(-c3cccs3)csc2ncn1-c1ccc(Br)cc1,0,0.59179,1848 -20820,CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(Br)cc1,0,0.18454407,17487 -20835,Cc1cc(C)nc(SCc2nc3ncccn3c2Br)n1,0,0.37251028,6581 -20870,CC(C)CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,1,0.15120111,19984 -20873,CC1(C)OC(=O)C(=NNc2ccc(O)cc2)C(=O)O1,0,0.38302866,6224 -20875,COCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.36961815,6692 -20886,ON1C2CCCCC2N(O)C1c1ccccc1F,0,0.25817978,12197 -20892,CCCCCCCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.17627266,18088 -20910,CCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O,0,0.4371163,4612 -20920,COc1ccccc1C(=O)Nc1cc2cc(Cl)ccc2oc1=O,0,0.54809386,2428 -20921,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CC(C)OC(C)C1,0,0.16189548,19206 -20931,CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O,0,0.46260872,3997 -20946,CCCOc1ccc(C(C)=O)cc1CC(C(=O)OCC)C(=O)OCC,0,0.10386445,22774 -20952,CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1,0,0.31617743,8927 -20961,Cc1nc(-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cs1,0,0.16137302,19251 -20988,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1,0,0.67836326,966 -21011,CCOc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.25661698,12285 -21017,CCCNCCC(c1ccco1)c1ccccc1OC,0,0.26885238,11496 -21037,C=CCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1=Nc1ccccc1,0,0.45252606,4228 -21045,COc1ccc(O)c(-c2cc(C(F)(F)C(F)F)nc(-c3ccccc3)n2)c1,0,0.4989344,3257 -21073,Nc1cc2c([N+](=O)[O-])cccc2o1,0,0.3609891,7010 -21078,Cc1cccc(C)c1OCC(O)Cn1nnc2ccccc21,0,0.26315397,11885 -21126,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,0,0.20960423,15545 -21156,CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,0,0.5607777,2243 -21158,CCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21,0,0.3296871,8268 -21167,CC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.16561264,18927 -21179,CCCCn1c(O)c(C(C)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.32986224,8261 -21181,Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1,0,0.45717022,4112 -21191,CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.5261689,2773 -21202,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(C(N)=O)CC3)nc12,0,0.4700842,3815 -21236,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)cc1)CC2,0,0.24005595,13436 -21263,CN(C)CCn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3,0,0.3660453,6813 -21269,CCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.6904504,874 -21276,Cc1ccc(O)c(-c2cc(-c3ccccc3F)[nH]n2)c1,0,0.6299677,1385 -21299,Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1,0,0.3930172,5909 -21335,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1,0,0.44675368,4360 -21338,CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(NC(=O)C(C)(C)C)C(F)(F)F,0,0.14615797,20318 -21362,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,0,0.35886332,7091 -21369,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Cl,0,0.46828157,3853 -21373,COC(=O)[C@H](C)NC(=O)Nc1cc(Cl)ccc1C,0,0.16112624,19272 -21417,Cc1nc2ccccc2c(=O)n1CCN1CCOCC1,0,0.20944619,15562 -21436,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)N(C)C)cc12,0,0.11122562,22445 -21456,CCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C(=O)OC)=C(N)O2,0,0.10288172,22816 -21473,CCc1ccc2c(c1)c1nc(C)sc1n2CC(=O)OC,0,0.3882668,6062 -21476,CC(C)C12CN3CCN(CC(C3)/C1=N\O)C2,0,0.22963458,14174 -21495,CN1CCN(c2ccc(N)cc2)CC1,0,0.27695033,11010 -21526,Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccccc2C)n1,0,0.6766918,981 -21528,CCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1,0,0.5701737,2119 -21536,Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.34287524,7719 -21549,COC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.37327322,6541 -21558,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCC(C(N)=O)CC3)nc12,0,0.44100332,4512 -21572,CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.44774437,4336 -21580,CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.2122988,15339 -21634,Cc1cc(=O)[nH]c(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1,1,0.6151683,1559 -21654,O=c1[nH]c2ccccc2n1Cc1ccc(Cl)cc1,0,0.38609076,6134 -21655,CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.818072,232 -21682,COc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1,1,0.9175711,44 -21700,COCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12,1,0.9519216,15 -21719,CC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.1471249,20244 -21722,CC1=C(C#N)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N1,0,0.2226671,14642 -21723,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,0,0.21132305,15402 -21727,COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1,1,0.8650648,121 -21728,Cc1[nH]nc(N=CC2=C(O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1,0,0.6105744,1605 -21729,CC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.5130842,2978 -21733,CCCCCCNCCn1cnc2c(N)ncnc21,0,0.34697467,7537 -21750,Cn1cnnc1SCCNS(=O)(=O)c1ccccc1,0,0.11855431,22075 -21797,O=C(O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.25072083,12676 -21822,COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.95633256,12 -21825,CCOC(=O)c1c(NCC2CCCO2)c2ccccc2[nH]c1=O,0,0.17092268,18525 -21843,COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1,0,0.14636901,20298 -21845,COC(=O)c1nc(-n2nc(C)cc2C)ccc1Cl,0,0.6539381,1160 -21857,CCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3,0,0.40097213,5675 -21889,Cc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.24914484,12805 -21901,O=c1oc(-c2cccs2)nc2ccc(Br)cc12,0,0.4612041,4026 -21913,CCN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O,0,0.19739614,16529 -21920,COc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1,0,0.21317717,15275 -21924,COC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.23497628,13806 -21938,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21,0,0.55866534,2271 -21948,COCC(C)n1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.2416057,13336 -21953,CN(C)c1ccc(C(=O)c2ccccc2)cc1,0,0.39250496,5926 -21987,Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1,0,0.12673348,21614 -22003,COc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.34862384,7473 -22016,CC(C)C(C)(C#N)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.1652071,18957 -22033,Cc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C,0,0.22989602,14148 -22064,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cnccn2)cc1,0,0.62810075,1414 -22113,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cccc2ccccc12,0,0.4051434,5551 -22116,Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)s1,0,0.47715613,3678 -22136,Cc1ccc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.5126647,2985 -22201,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.30729756,9335 -22211,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.31180245,9113 -22217,CCCNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.14139886,20667 -22222,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1,0,0.20370312,16038 -22236,CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.19928174,16369 -22250,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.113598555,22337 -22265,Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1,0,0.7470317,509 -22278,C=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC,0,0.12603502,21655 -22282,CCCSc1nnc(Nc2ccccc2C)s1,0,0.25924876,12138 -22293,Cc1nc2ccccc2nc(C)c1=NO,0,0.48415393,3536 -22296,CC(Cc1cccs1)NC(=O)Nc1cccc(Cl)c1,0,0.2109935,15423 -22313,CCCc1cc(=O)[nH]c(SCC(=O)NCCCC(=O)OCC)n1,0,0.03588077,24126 -22323,Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1,0,0.24271065,13256 -22412,Cn1c(N)c(C(=O)COC(=O)C2CCCCC2)c(=O)n(C)c1=O,0,0.10028596,22932 -22430,COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1,0,0.11855966,22074 -22468,O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)NC1CCCC1,0,0.2323205,13983 -22480,CCOC(=O)c1c(-c2ccc(C)s2)csc1NC(=O)c1cccs1,0,0.39707342,5774 -22499,COc1ccc(-n2nnnc2SCc2nc3ccccc3s2)cc1,0,0.27758205,10966 -22501,COCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1,0,0.25142884,12623 -22515,CCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nnc1-c1cccs1,0,0.1717685,18453 -22578,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNCc2ccccc2)n1,0,0.49378285,3342 -22580,COCCNC(=O)COc1ccc(Oc2ccccc2)cc1,0,0.15499492,19699 -22606,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.38758227,6088 -22617,COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(=O)[nH]3)c2C)cc1,0,0.1978503,16481 -22637,CCOC(=O)c1cc(NC(=O)N(CC)C2CCCCC2)c(C)nc1C,0,0.27451512,11147 -22650,Cc1nc(SCC(=O)N2CC(C)OC(C)C2)nc(C)c1C,0,0.19555445,16654 -22654,COc1ccc(CC(=O)Nc2nc3ccc(F)cc3s2)cc1S(=O)(=O)N1CCOCC1,0,0.32345277,8574 -22686,Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1C,0,0.29952937,9743 -22691,CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O,0,0.12430037,21759 -22693,CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(C)nn2CCC#N,0,0.63057655,1380 -22719,NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.08799869,23398 -22728,COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(OC)c1OC,0,0.15537092,19670 -22731,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OCO3)CC2,0,0.2712134,11350 -22767,CC(C)(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2,0,0.65192914,1180 -22774,Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.08810308,23390 -22792,Cc1cc(C)cc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)c1,0,0.41981983,5086 -22805,COc1ccccc1NC1=NC(C)(C)N=C(N)N1,0,0.33087435,8221 -22808,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.27872488,10891 -22813,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc(C)cc2)cc1,0,0.22515705,14465 -22836,Cc1csc(NC(=O)c2cccc(C)c2C)n1,0,0.37565297,6450 -22842,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OC(C)(C)C,0,0.11546498,22233 -22861,Cc1nc(N)nc2c1CCCC2,0,0.301094,9670 -22866,Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(CC(C)C)s3)ccc12,0,0.20388114,16024 -22880,CCOc1ccc2nc(SCC(=O)N(C)C)[nH]c2c1,0,0.14702989,20251 -22895,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)c(C)c3)ccc21,0,0.41208366,5320 -22905,NS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.42556715,4919 -22975,CCCCSc1[nH]c(=O)c(C(=O)OCC)cc1C#N,0,0.15918125,19408 -22982,COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1,0,0.5575288,2294 -22990,O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CCCO1,0,0.24099334,13376 -23013,COc1ccccc1CNC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.27034992,11394 -23027,O=C(O)CCCN=CC1=C(O)CNC1=O,0,0.1262423,21644 -23029,CCOC(=O)c1cccc(NC(=O)c2ccccc2C)c1,0,0.24784707,12895 -23037,CCn1c(-c2ccccc2)c[nH]c1=S,0,0.28946045,10278 -23038,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1,0,0.23489419,13810 -23048,CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-],0,0.80728775,262 -23054,COC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.632928,1354 -23086,CN(C(=O)CSC1=NCCS1)c1ccccc1,0,0.2018346,16172 -23088,CCSc1nnc(NC(=O)Cc2cccc(OC)c2)s1,0,0.26729366,11603 -23097,Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2cccs2)nnc1-c1ccncc1,0,0.1977589,16495 -23115,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.17839296,17950 -23116,CCOC(=O)c1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.25514278,12380 -23118,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(Cl)cc1,0,0.3999884,5703 -23133,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2)c1,0,0.24310115,13225 -23151,CC(C)n1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O,0,0.29342628,10076 -23152,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnccn3)CC2)c1,0,0.20743659,15724 -23172,O=C1CSC2=NCN(c3ccccc3)CN12,0,0.21932985,14881 -23226,CC(C)CNC(=O)COc1ncnc2ccccc12,0,0.2899433,10257 -23232,CC(=O)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2,0,0.4425016,4473 -23247,O=C(COc1ccccc1)NCc1cccs1,0,0.17422462,18242 -23251,Cn1c(-c2sc(=S)n(-c3ccccc3)c2N)nc2ccccc21,0,0.73145324,603 -23277,O=C(O)c1ncn(Cc2ccc(Br)cc2)c1C(=O)O,0,0.14388253,20483 -23310,Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3ccccc3[nH]2)n1,1,0.67662513,982 -23324,CCCCn1c(SC(C)C(N)=O)nc2cc(C(=O)OC)ccc2c1=O,0,0.1359767,21049 -23346,CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O,0,0.30758184,9319 -23350,Cc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,0,0.51304024,2979 -23357,CNC(=S)NN(c1ccccc1)c1ccccc1,0,0.61056507,1606 -23360,Cc1ccccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,0,0.285028,10504 -23361,NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1,0,0.096612535,23066 -23371,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C)ccc1C,0,0.1955607,16653 -23378,Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c1=O,0,0.104656115,22751 -23379,O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2ccccn2)CC1,0,0.2683602,11531 -23383,CC(=O)Nc1ccc(OCC(=O)c2ccc(C)cc2C)cc1,0,0.26276177,11914 -23386,Cc1ccccc1C(=O)NNC1=NCCC1,0,0.27008462,11413 -23394,CCCCn1c(SC(C)C(=O)c2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21,0,0.27692482,11013 -23400,O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.16572769,18916 -23403,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1,0,0.18296549,17590 -23404,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CCOC,0,0.5930993,1833 -23416,Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.2135661,15256 -23423,Cc1cc(C)nc(N2CCN(CC(=O)NCc3ccccc3)CC2)n1,0,0.27981636,10838 -23428,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.21287477,15304 -23431,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.14679775,20270 -23433,CC(NC(=O)c1ccccc1NC(=O)CSc1nnnn1C)c1ccccc1,0,0.17415416,18250 -23440,CC1Cc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl,0,0.18627018,17365 -23443,Cc1c(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.4617029,4014 -23448,O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1Cl,0,0.1421963,20592 -23452,CCN(CC)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10649832,22665 -23458,CCCc1nc2ccccc2c(C(=O)O)c1CC,0,0.14275792,20555 -23462,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1C,0,0.41744474,5150 -23482,CC(C)(C)NC(=O)c1nc2ccccc2s1,0,0.27089474,11365 -23495,Cn1cnnc1SCC(=O)NCCc1ccccc1,0,0.069380686,23876 -23509,CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)nc2o1,0,0.4314093,4753 -23532,O=C(COC(=O)COc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.13917519,20824 -23539,N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1,0,0.180681,17794 -23553,CCCc1ccc(-c2cc(N)n[nH]2)cc1,0,0.2289585,14210 -23559,CCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.35623235,7183 -23583,Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1C,0,0.32766935,8350 -23596,Cc1cccc(C)c1NC(=O)CN1CCNCC1,0,0.19307213,16840 -23597,COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1,0,0.20972298,15532 -23610,Cc1cc(NC(=O)c2cccs2)n(-c2ccccc2)n1,0,0.15570305,19644 -23614,CCCCNC(=O)Nc1cc(C)on1,0,0.19167237,16964 -23615,COCCN(CCOC)C(=O)CC(=O)N(CCOC)CCOC,0,0.23351885,13908 -23616,Cc1csc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)n1,0,0.081289254,23601 -23623,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(N)cc1,0,0.40707248,5491 -23644,O=C(NCc1ccccc1)c1cc(=O)[nH]c2ccccc12,0,0.20414077,16004 -23649,CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.39275113,5918 -23656,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.47697702,3685 -23663,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,0,0.71730924,678 -23664,CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1,0,0.3660684,6811 -23675,CC(C)c1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.15390515,19774 -23702,CC(C)NC(=O)CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.09064424,23309 -23713,Cc1cc(NC(=O)Cn2c(C)nc3ccccc3c2=O)ccc1Br,0,0.29379588,10055 -23731,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nccs1,0,0.20241155,16142 -23794,O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl,0,0.25121018,12637 -23806,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1,0,0.44522306,4404 -23831,COc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1,0,0.24025805,13425 -23836,CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.25827008,12193 -23844,CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C,0,0.52751,2748 -23849,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1,0,0.05824115,24034 -23851,CCOC(=O)c1sc(NC(=O)c2ccc(C)s2)cc1C,0,0.39282537,5916 -23879,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1cccc(Cl)c1,0,0.58098763,1981 -23889,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1,0,0.13075042,21373 -23892,COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1,0,0.6158659,1551 -23904,Oc1cc2c(cc1CN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2,0,0.37579435,6445 -23912,C=CCC(NC(C)c1ccccc1)c1ccco1,0,0.15933567,19392 -23915,COc1cc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc(OC)c1OC,0,0.51206255,2998 -23929,CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1,0,0.29632208,9910 -23937,COCCNC(=O)CSc1ncnc2sccc12,0,0.13581784,21061 -23950,CCCC(C)NC1=NCCCCC1,0,0.28628808,10432 -23954,CCOC(=O)c1[nH]nc(-c2cc(CC)c(O)cc2O)c1-c1cscn1,0,0.6781925,968 -23971,Cc1cc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)c(C)cc1Cl,0,0.07993327,23630 -23984,COCCCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08941632,23351 -23986,CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1,0,0.21256764,15321 -23992,Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(C)o1,0,0.40608242,5519 -24031,Cc1n[nH]c(=O)nc1Nc1ccc(O)cc1,0,0.36172524,6980 -24040,O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.32506317,8481 -24041,COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)O,0,0.14226353,20588 -24051,Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.20815584,15652 -24080,Brc1cccc(CN2CCCCCCC2)c1,0,0.26599836,11698 -24087,COc1ccc(OCCCc2c(C)n[nH]c2C)cc1,0,0.2917007,10160 -24089,Cc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,0,0.44207984,4491 -24091,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1cccc([N+](=O)[O-])c1,0,0.7216257,651 -24118,CCC(CC)C(=O)Nc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.23641826,13693 -24179,CC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O,0,0.17536032,18157 -24181,COc1ccccc1CN=Cc1[nH]c2ccc(Br)c(Cl)c2c1O,0,0.7789147,360 -24182,O=C(O)CCC(=O)Nc1ccc(OCC(=O)O)cc1,0,0.10846852,22563 -24186,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1O,1,0.6706047,1036 -24191,O=C(COc1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.107049555,22633 -24193,COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1,0,0.34302023,7710 -24199,O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.6962823,829 -24214,Oc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1,0,0.7194637,665 -24237,NC(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.6600957,1114 -24240,CCC(C)Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.1320197,21306 -24256,Cc1ccc(Nc2nc(=O)[nH]nc2C)cc1,0,0.3848491,6173 -24265,CC(C)Cc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1,0,0.09215937,23250 -24267,Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)o1,0,0.7056404,760 -24295,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1,0,0.14306946,20534 -24299,COc1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.52105224,2851 -24300,CCc1c(C)nc(N)nc1N1N=C1SCC(N)=O,0,0.14688227,20265 -24313,COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1Cl,0,0.48074687,3610 -24321,COC(=O)Cc1c(C)nc2nc(NCc3cccc([N+](=O)[O-])c3)[nH]n2c1=O,0,0.099366486,22964 -24343,COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1,0,0.26398194,11831 -24346,CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1,0,0.19863406,16413 -24353,CN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,0,0.09044291,23316 -24381,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC(C)C)c1C,0,0.30111608,9668 -24418,N#Cc1cccc(NC(=O)CCn2ccnc2)c1,0,0.19672802,16575 -24425,O=C(N/N=C/c1ccccc1Br)c1ccc(CSc2cccc3cccnc23)cc1,0,0.6148052,1565 -24469,CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1,0,0.46215603,4007 -24477,O=C(CSc1ccccc1C(=O)O)NC1CCCCCCC1,0,0.08080669,23608 -24525,COc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(OC)c1,0,0.12562601,21678 -24533,CCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.085528545,23493 -24534,COCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12,0,0.09934963,22965 -24544,O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CCS(=O)(=O)C1,0,0.1887236,17191 -24560,CCCn1c(N)c(Sc2ccccc2)c(=O)n(CCC)c1=O,0,0.34611055,7582 -24567,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(O)cc1,0,0.15413779,19760 -24583,CN(CC(=O)OCC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.16582157,18905 -24589,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)cc1,0,0.2559872,12341 -24603,Cc1cc(C)cc(C(=O)N(c2ccccn2)C(C)c2ccco2)c1,0,0.2653349,11749 -24606,CCOC(=O)C1CCCN(C(=O)COc2ccccc2O)C1,0,0.26585233,11711 -24608,COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.21700707,15028 -24629,COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1,0,0.31251773,9094 -24640,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1,0,0.058271244,24033 -24656,O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1,0,0.82082283,221 -24657,CC1CCCC(C)N1C(=O)CSc1nc2ccccc2s1,0,0.2442865,13156 -24683,Cc1cc(C(=O)OCC(=O)NC2CCCCC2)c(C)o1,0,0.12676452,21611 -24685,CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1=NCCS1,0,0.13839209,20879 -24696,O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.21442382,15198 -24705,O=c1[nH]c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2[nH]1,0,0.40271384,5626 -24721,COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.16743998,18793 -24733,O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1O,0,0.4698256,3821 -24759,COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1,0,0.16089131,19285 -24769,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1,0,0.13294576,21251 -24794,Cn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.42065778,5063 -24815,Cc1ccc(C)n1-n1c(C)nc2scc(-c3ccccc3)c2c1=O,0,0.5911225,1860 -24836,Cc1ccc2nc(SC(C)C(=O)NCc3ccco3)[nH]c2c1,0,0.20289963,16107 -24842,COc1ccc(Cl)cc1NC(=O)C(C)Sc1nncn1C,0,0.0970771,23047 -24853,COc1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.13506396,21113 -24861,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C,0,0.25885168,12163 -24878,COc1ccc2nc(NC(=O)Cc3cccs3)sc2c1,0,0.4502994,4277 -24888,CCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1,0,0.25216576,12562 -24897,CC(C)(C)c1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,0,0.3635717,6906 -24905,CCNC(=O)CN1C(=O)NC2(CCCc3cc(OC)ccc32)C1=O,0,0.11456472,22283 -24919,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1,0,0.25091526,12663 -24927,COc1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.20046195,16270 -24935,Cc1nc(=S)c2ccccc2[nH]1,0,0.33402544,8107 -24943,Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)no1,0,0.14072,20726 -24946,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C,0,0.2826258,10658 -24953,O=c1[nH]c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12,0,0.35124677,7372 -24971,CCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.10500574,22734 -24993,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)cc1,0,0.0531707,24077 -25005,CCOc1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.14986359,20074 -25006,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1OC,0,0.31560138,8954 -25029,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21389125,15228 -25056,CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)nc1C,1,0.8937223,67 -25073,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2,0,0.18902776,17165 -25088,Nc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.6572538,1132 -25134,COc1cc2nc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2cc1OC,1,0.6986733,815 -25136,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1cccc(O)c1,0,0.39350042,5896 -25149,COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1,0,0.22729595,14334 -25152,CSc1ncccc1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.052250642,24083 -25154,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C3=NNC(=O)CC3)c2C)cc1,0,0.21389191,15227 -25155,Cc1cc(OCC(=O)Nc2ccc(F)c(F)c2)nc(C(C)C)n1,1,0.19656713,16583 -25166,Cc1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1,0,0.3889097,6042 -25193,CCOC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.16599067,18892 -25201,CC(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.18024187,17822 -25207,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.17581433,18120 -25218,CCOc1ncccc1C(=O)OCC(=O)Nc1c(C)cccc1C,0,0.21179233,15371 -25243,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(C(C)=O)c1,0,0.10294923,22815 -25249,Cn1cnnc1SCC(=O)c1ccc(OC(F)F)cc1,0,0.1455348,20362 -25250,CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1,0,0.22076951,14767 -25254,OCCN(/C=N/c1nc(-c2ccc(Br)cc2)cs1)CCO,0,0.4251846,4925 -25258,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1,0,0.06837761,23903 -25269,Clc1ccc(CNc2nnnn2-c2ccccc2)c(Cl)c1,0,0.51953554,2875 -25273,Cc1c(NC(=O)C(C)Sc2n[nH]c(N)n2)c(=O)n(-c2ccccc2)n1C,0,0.13278753,21269 -25276,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.2726856,11273 -25287,Cc1cccc(C)c1OCCSc1n[nH]c(N)n1,0,0.35095143,7383 -25290,Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1,0,0.13348745,21222 -25313,CCCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CCC,0,0.22040094,14797 -25320,O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17097913,18518 -25348,Cc1ccc(C)n1-c1sc2c(c1C#N)CCC(C)C2,0,0.59133303,1856 -25377,COc1cccc(-c2nnc(SCc3nc4ccccc4s3)n2C)c1,0,0.18951958,17112 -25388,COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12,0,0.6541698,1159 -25415,CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.19534487,16676 -25436,O=C(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)Nc1ccccn1,0,0.42312053,4983 -25438,Cc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)n1,0,0.19820116,16451 -25457,COc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1,0,0.31451708,9015 -25471,COc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.1507034,20011 -25473,CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.42601332,4908 -25478,O=C(O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.06963739,23867 -25479,COc1ccc(C2=NOC(C(=O)O)C2)cc1,0,0.3130897,9075 -25524,Cc1cc(OCC(=O)Nc2ccccc2F)nc(C(C)C)n1,0,0.21062797,15448 -25526,COc1ccccc1NC(=O)C/C(N)=N/O,0,0.23753275,13620 -25528,CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.35739908,7145 -25532,S=C(NCCN1CCOCC1)N/N=C/c1ccccc1,0,0.50127864,3220 -25539,CCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C,0,0.15026899,20036 -25555,Cc1cccc(Oc2ccccc2N)c1,0,0.41836587,5129 -25560,COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1Cl,0,0.36127803,7000 -25575,COCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccccc21,0,0.14520292,20383 -25587,Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1CCN1CCOCC1,0,0.9053466,50 -25629,Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1,0,0.83559346,178 -25638,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccco1,0,0.1978654,16478 -25646,O=C(COC(=O)C1CC1)Nc1ccc(OC(F)F)cc1,0,0.13441336,21167 -25649,CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.36577335,6821 -25694,C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.7313407,607 -25699,CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.1477863,20215 -25701,Fc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.26852983,11520 -25706,COc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1,0,0.40900815,5421 -25713,CC(=O)NC12CC3CC(CC(CC(=O)O)(C3)C1)C2,0,0.16792749,18757 -25749,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(C)c1,0,0.18568276,17402 -25759,COC(=O)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.11730891,22137 -25768,COC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.34864512,7471 -25783,COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(C)=O)cc2c1,0,0.4528665,4219 -25784,O=S(=O)(Cc1ccccc1)N1CCCCC1,0,0.23190132,14017 -25795,CCOC(=O)N1CCN(c2ccc(O)cc2)CC1,0,0.3746601,6488 -25797,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCC2,0,0.115229,22242 -25813,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(O)c1,0,0.22304963,14620 -25817,O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1,1,0.8344989,180 -25835,COc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c(OC)c1,0,0.15478037,19708 -25860,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.14595605,20324 -25887,COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.1884945,17208 -25890,COc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.30467758,9467 -25934,O=C(NCCCN1CCOCC1)c1cc2ccccc2o1,0,0.20566456,15867 -25949,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)CC1,0,0.19192426,16943 -25987,Cc1cc(OCCCC(=O)NC2=NCCS2)ccc1Cl,0,0.28533992,10483 -25991,O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18255734,17624 -26010,Cc1ccc(OCC(=O)NCc2cccs2)cc1,0,0.17595401,18107 -26035,CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1,0,0.46690232,3883 -26072,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18816832,17224 -26079,COc1cc(C(=O)N[C@H](C(=O)NC2CCCCCC2)C(C)C)cc(OC)c1OC,0,0.15047725,20021 -26108,O=C(Nc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.18146269,17727 -26119,CC(C)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.17323115,18335 -26126,COc1ccc(CC(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.13961892,20795 -26127,COc1cc2c(cc1NC(=O)C(C)N1CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC1)oc1ccccc12,0,0.5057637,3124 -26130,CC1Sc2ccc(C(=O)O)cc2NC1=O,0,0.09556494,23111 -26165,Cc1ccnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.1595208,19375 -26166,COP(=O)(OC)C(NC(=O)C(C)(C)C)=C(Cl)Cl,0,0.45493484,4161 -26167,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(Cl)cc1Cl,0,0.58888805,1886 -26190,CCOc1cc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1O,0,0.13999252,20769 -26206,CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.6910882,870 -26209,O=C(OCc1c(Cl)cccc1Cl)c1cccnc1Cl,0,0.30060446,9688 -26211,CC(=O)Nc1ccc(SC(C)C(=O)NC(N)=O)cc1,0,0.14520779,20382 -26228,CC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.12818527,21511 -26232,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.30842978,9273 -26236,CCNC(=S)NN=C1CCC(C(C)(C)C)CC1,0,0.37540033,6456 -26260,CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1,0,0.40281227,5622 -26287,CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.20454827,15962 -26294,CC(C)NC(=O)NC(=O)COC(=O)CCOc1ccccc1,0,0.1773089,18027 -26296,O=C(CCC(=O)c1cccs1)NCc1ccc(F)cc1,0,0.08872737,23374 -26308,CCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.38702,6108 -26337,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.19086793,17008 -26353,O=C(O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17004974,18591 -26364,O=C(NCC(c1ccco1)N1CCCC1)c1ccccc1F,0,0.16308858,19102 -26370,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)N1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O,0,0.39446956,5866 -26379,Cc1ccc(C(=O)NNC2=NCCC2)cc1,0,0.2765242,11037 -26415,CCCCNC(=S)N(C)/N=C/c1ccccc1C(=O)O,0,0.22935544,14189 -26425,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.13506389,21114 -26490,Cn1cnnc1SCC(=O)Nc1ccc(Br)cc1F,0,0.14073601,20725 -26525,Cc1ccc(C2CC2c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.2562734,12311 -26546,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,1,0.16353,19069 -26563,CCCN(CCC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1,0,0.63897496,1293 -26582,Cn1c(=Nc2ccccc2)sc2ccccc21,0,0.45488328,4163 -26597,COc1ccc2c(c1)SCCC2=O,0,0.36239526,6953 -26598,C=CCC(C=C)S(=O)(=O)c1ccc(C)cc1,0,0.30337209,9541 -26599,Cn1cnc([N+](=O)[O-])c1Sc1ccccc1,0,0.41713682,5155 -26617,Cc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1,0,0.30736333,9330 -26628,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c(C)c1,0,0.20670165,15780 -26646,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.10183567,22850 -26655,O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(O)cc2)N1,0,0.8542059,142 -26663,CCOc1ccc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cc1,0,0.41163513,5342 -26678,CCc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.33144477,8192 -26711,COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1,0,0.44831958,4320 -26720,CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C,0,0.4152694,5221 -26747,Cc1nn(C)c(C)c1/C=N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C,0,0.6911896,868 -26758,CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.19468087,16716 -26768,CN(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.47696865,3687 -26773,Cc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,0,0.40824687,5448 -26780,COC(=O)C(NNc1ccccc1)(NC(=O)c1cccc(F)c1)C(F)(F)F,0,0.23207639,13999 -26790,CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.25924182,12139 -26793,CSC(=NNC(=O)c1ccc(O)cc1)SC,0,0.41906422,5113 -26810,Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.32043245,8719 -26833,Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCC(C)C3)c1,0,0.514333,2945 -26844,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1,0,0.23417781,13863 -26863,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccn1-c1ccccc1,1,0.6772171,974 -26868,Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1,0,0.4825402,3578 -26889,CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1,0,0.30175897,9632 -26903,CCOC(=O)C1=C(C)NC2=C(C1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc12,0,0.5703812,2113 -26913,N#CC1(Cc2ccccc2)c2ccccc2C=CN1C(=O)c1ccccc1,0,0.38167086,6268 -26920,CSc1cc(C)n(-c2ccc(Cl)cc2)c(=S)c1C(C)=O,0,0.5578788,2289 -26952,CC/C(=N\NC(=O)CSCc1ccccc1Br)c1ccc2c(c1)OCCO2,0,0.18530555,17430 -26958,Cc1c(C(C)(C)C)c(C=S)n2ccccc12,0,0.5409194,2534 -26959,Cc1ccccc1N(CC(=O)N/N=C/c1ccccc1Cl)C(=O)c1ccccc1,0,0.5239144,2820 -26969,CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O,0,0.33229703,8159 -26975,COCC(=O)Nc1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl,0,0.13497883,21118 -26976,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.25712377,12249 -26992,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)N2C(=O)CSC2=N1,0,0.24568851,13052 -27015,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-n2ccnc2)cc1,0,0.31427923,9022 -27040,COCCOc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,0,0.46735847,3873 -27054,CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1,1,0.70545095,761 -27057,FC(F)Oc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.30709055,9342 -27058,COC(=O)/C=C1\S/C(=N/NC(=O)c2ccccc2)NC1=O,0,0.38177374,6263 -27063,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.66869825,1050 -27078,Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)CC2O)cc1,0,0.42820135,4844 -27083,CCCC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.32942456,8280 -27091,CCNC(=S)NNC(=O)c1cc(-c2cccc(OCC)c2)nc2ccccc12,0,0.42340457,4975 -27096,Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C,0,0.4424717,4475 -27102,O=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1OC(F)F,0,0.40761122,5480 -27103,Cc1nn(C(C)C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.38219076,6255 -27108,COC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.533204,2653 -27117,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1,0,0.2111222,15418 -27121,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1,0,0.58649236,1914 -27122,O=C(NNS(=O)(=O)c1ccccc1)c1ccncc1,0,0.264182,11817 -27141,Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1,0,0.3183442,8822 -27177,Cc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1,0,0.31855702,8811 -27185,COc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.45045155,4271 -27186,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,0,0.32263553,8612 -27203,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.45683745,4122 -27212,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1,0,0.32668138,8392 -27218,COc1ccc(N=C2S/C(=C\c3cccs3)C(=O)N2CC(C)C)cc1,0,0.66407996,1079 -27222,Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1,0,0.3861927,6129 -27232,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.33674726,7980 -27235,C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O,1,0.8756155,98 -27237,O=c1[nH]cnc2c([N+](=O)[O-])cccc12,0,0.2736659,11210 -27245,CCCCOc1cccc(-c2cc(C(=O)NNC(=S)NCC)c3ccccc3n2)c1,0,0.43854478,4581 -27251,COC(=O)c1cc2c(-c3ccccc3)c(C)c3ccccn3c-2c1C(=O)OC,0,0.73483044,582 -27257,Cc1cc(OC(=O)c2cc(Cl)nc3ccccc23)ccc1Cl,0,0.7312951,608 -27265,CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,0,0.24067208,13399 -27270,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1,1,0.664167,1078 -27279,C/C(=N\NC(=O)CSc1nc2nc(C)cc(C)n2n1)c1ccccc1,0,0.26650268,11663 -27282,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1,0,0.7471247,508 -27284,COC(=O)c1cc2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC,0,0.66333586,1085 -27296,COC(=O)NNC(=O)c1ccccc1C,0,0.23691905,13667 -27301,Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C,0,0.35830763,7110 -27314,CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1,0,0.41051242,5383 -27336,O=[N+]([O-])c1ccc(Oc2c(F)c(F)nc(N3CCCC3)c2F)cc1,0,0.43260345,4720 -27341,CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.095267355,23126 -27354,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1,0,0.38842097,6056 -27367,CC(C)Oc1ccc(OCCNC2CCCC2)cc1,0,0.3782864,6369 -27369,Cn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccccc1,0,0.30807602,9290 -27387,CN(C)C(=O)c1cc(Cl)ccc1Sc1cc(Cl)ccc1Cl,0,0.5844003,1932 -27390,Cc1nn(C(C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.30734944,9331 -27410,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2)cc1OCC,0,0.43596897,4637 -27422,Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1,0,0.7413235,541 -27425,Cc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1,0,0.3945702,5860 -27430,Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C,0,0.36734718,6761 -27439,Cc1nn(C)c(C(=O)N/N=C/c2ccccc2)c1[N+](=O)[O-],0,0.50263584,3194 -27448,Cc1scc(C(=O)N/N=C/c2ccc(OC(C)C)cc2)c1C,0,0.6794662,955 -27455,Cc1cc(C)cc(Oc2cc(NC(=O)c3cn(C)nc3C)cc([N+](=O)[O-])c2)c1,0,0.4042662,5577 -27457,Fc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(Cl)c1,0,0.14130998,20677 -27486,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2)c(C)c1[N+](=O)[O-],0,0.40961868,5400 -27487,CC1=NN(C(=O)c2csc(C)c2)C(O)(C(F)(F)F)C1,0,0.5017594,3211 -27499,CC(C)=C1C2CCC1C1C(=O)N(NC(=O)COc3ccc(C(C)(C)C)cc3)C(=O)C21,0,0.16143,19244 -27508,CCCC(=O)Nc1ccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)cc1,0,0.136587,21006 -27524,Cc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1,0,0.41893688,5115 -27525,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cccc(OC)c1,0,0.56789285,2150 -27532,O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.3122608,9102 -27566,O=C1OC(c2ccc3c(c2)OCO3)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.5839369,1941 -27569,CN1C(=O)C2(C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21,0,0.16698584,18825 -27572,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CCC)cc2)C1,0,0.32153875,8659 -27575,COc1ccccc1/C=C1\NC(=S)N(CC2CCCO2)C1=O,0,0.3875827,6087 -27595,C=CCN1C(=O)C(C(C)CC)NC1=S,0,0.16807307,18742 -27602,Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1,0,0.6629622,1090 -27628,CN(C)C(=O)c1cc(F)ccc1Sc1cc(Cl)ccc1Cl,0,0.48069024,3611 -27653,Cc1cc(C)c2c3c(sc2n1)C(c1cccc(F)c1)C(C#N)=C(N)O3,1,0.73724186,565 -27704,CCc1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.35316738,7304 -27707,CCCCCNC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1CC,0,0.30235326,9596 -27708,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,0,0.6220696,1472 -27720,CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.14617652,20317 -27728,CC(C)(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.780925,355 -27739,CCCNc1nc(C)nc2c1cnn2CCc1ccccc1,0,0.20300126,16097 -27744,Cc1nc(NC(C)C)c2cnn(CCc3ccccc3)c2n1,0,0.22050226,14780 -27751,CCn1ncc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C,0,0.82486445,201 -27797,COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc32)cc1,0,0.29042873,10234 -27817,C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(OCC)cc2)C1,0,0.38805816,6072 -27826,COc1ccccc1NC(=S)NNC(=O)c1cc(C)nn1C,0,0.42495853,4933 -27834,CCNC(=S)NNC(=O)c1csc2c1CCCC2,0,0.2849486,10508 -27858,O=C(CCCC(=O)OCC(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.21462041,15187 -27860,CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC,0,0.435957,4638 -27868,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1,0,0.37753454,6395 -27891,CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1cccc(C)c1,0,0.46861187,3849 -27898,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)n1,1,0.9508588,17 -27921,COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1,0,0.6389156,1294 -27924,Cc1ccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)cc1,0,0.5023651,3200 -27926,CCOc1nnc(C)c2c(C)n(-c3ccc(Cl)cc3)nc12,0,0.4095851,5401 -27932,COC(=O)C(NNc1ccccc1)(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.21647413,15057 -27939,COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccc(C)cc1,0,0.5779427,2018 -27959,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1,0,0.20973277,15531 -27977,OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H]1CCCN1,0,0.33330172,8127 -27990,C=C1N(c2ccc(Cl)cc2)C(=O)OC1(C)C,0,0.31760135,8857 -28006,CCOC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(C)cc1)C2=O,0,0.26923782,11465 -28033,Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1Cl,0,0.40292463,5616 -28036,Cc1nc(OCc2ccccc2)c2ccccc2n1,0,0.41577414,5202 -28040,Brc1ccc2cccnc2c1,0,0.34325358,7694 -28041,CNNC(=O)C(C)NC(=O)c1ccc(Br)cc1,0,0.17309104,18345 -28053,CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1,0,0.67067677,1034 -28068,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC,1,0.62001306,1498 -28074,CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccccc3)n[nH]c21,0,0.3073479,9332 -28084,COc1ccccc1-c1cc(C(=O)N/N=C/c2sccc2C)c2ccccc2n1,0,0.8872071,80 -28087,Cn1cc(C(=O)Nc2cccc(F)c2)cn1,0,0.193442,16812 -28098,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1cccc(Cl)c1,0,0.33917698,7864 -28103,Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C,0,0.35691762,7165 -28104,O=C1Cc2ccccc2Sc2ccc(Cl)cc21,0,0.4654093,3928 -28114,Cc1cccc2c1Sc1ccccc1CC2=O,0,0.40101883,5671 -28134,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2ccccc2)n1,0,0.15247886,19878 -28171,Cc1ccc([N+](=O)[O-])cc1-c1ccc2cccc(C)c2n1,0,0.86826307,112 -28200,Cn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1,0,0.59912455,1745 -28253,O=C(N/N=C/c1ccccc1F)c1csc2c1CCCC2,0,0.66987175,1043 -28258,CCC(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.19558406,16651 -28267,CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)nn1C,0,0.2600042,12085 -28277,C/C(=N\NC(=O)c1cccc(Br)c1)c1cccc(NC(=O)c2ccc(C)o2)c1,0,0.46573597,3918 -28302,O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.4562134,4135 -28309,Nc1c(N=Nc2ccccc2F)c(=O)[nH]n1-c1ccccc1,0,0.4450458,4408 -28315,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.24594712,13033 -28317,CC(C)/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.36475256,6863 -28337,Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1,0,0.72503734,633 -28345,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(F)cc1,0,0.5621176,2228 -28364,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1,0,0.40194505,5641 -28367,CSc1nc(-c2ccccc2)nn1C(=O)c1ccc(C)cc1,0,0.31815812,8833 -28392,COC(=O)CSc1ccc(-c2nc3ccc(C)cc3[nH]2)cn1,0,0.23228079,13986 -28393,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(C)O)S2)cc1,0,0.29501644,9986 -28421,Cc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,0,0.563364,2212 -28424,NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.7787658,361 -28454,Clc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1,0,0.8213054,218 -28496,CCC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.20197706,16161 -28551,CC(C)CNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.09641031,23071 -28563,CC(C)CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C,0,0.098660626,22983 -28564,CSc1ccc(Cl)c(C(=O)OCC(=O)NCC(C)C)c1,0,0.19227715,16905 -28569,CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1,0,0.29306355,10093 -28583,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.21547768,15121 -28597,C=CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2591907,12145 -28599,COc1ccc(CCNC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.22211702,14677 -28600,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)c(C)o1,0,0.121673144,21914 -28609,Cc1ccccc1N(CC(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1,0,0.35247198,7334 -28618,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1,0,0.27733827,10983 -28633,COCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.33574313,8016 -28658,Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c(C)c1,0,0.3556916,7211 -28669,Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F,0,0.37995204,6320 -28674,CSCCC1NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.14910403,20123 -28681,Cc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2C#N)Nc2ccccc23)cc1,0,0.5141024,2950 -28710,CSc1ncccc1C(=O)OCC(=O)NC(N)=O,0,0.12742558,21563 -28714,CC1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.08630198,23468 -28729,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)C(C)C)c1,0,0.24868397,12837 -28733,CCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.09312727,23214 -28743,Cc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1NC(=O)c1ccco1,0,0.1716931,18463 -28745,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1,0,0.3545227,7251 -28757,CC(C)CNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.1533597,19817 -28759,CCC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)C)cc1,0,0.30674648,9359 -28761,CCN(CC)c1ccc(/C=N/NC(=O)OC)c(O)c1,0,0.8833088,88 -28762,CCCSc1nc2sc3c(c2c(=O)[nH]1)CCN(Cc1ccccc1)C3,0,0.42395082,4954 -28763,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.13891162,20846 -28768,C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1,0,0.34368795,7675 -28770,COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O,0,0.42294142,4992 -28773,C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1,0,0.30484733,9457 -28807,N#CC1(Cc2ccc(Cl)cc2)c2ccccc2C=CN1C(=O)c1ccccc1,0,0.48207542,3584 -28812,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC,1,0.65511006,1149 -28813,Cc1ccccc1-c1nnc(SCCOc2ccc3c(C)cc(=O)oc3c2)o1,0,0.5032662,3178 -28838,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(Cl)cc1,0,0.21531598,15137 -28840,Cc1ccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.430286,4785 -28845,O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc(O)c1,0,0.32722887,8373 -28848,CCCCC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12,0,0.36706474,6775 -28865,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,0,0.4730874,3755 -28875,Nc1ccc(C(=O)O)cc1,0,0.14820215,20183 -28876,Nc1ccc(C(=O)O)cc1,0,0.14820215,20184 -28881,COc1ccccc1O,0,0.31964725,8752 -28883,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.61963314,1502 -28884,CC(C)Nc1ccc(Nc2ccccc2)cc1,1,0.39815417,5749 -28892,FC(F)(F)C(Cl)Br,0,0.3480483,7498 -28910,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0,0.32468837,8503 -28936,CCOC(C)=O,0,0.2852658,10491 -28937,OCCOc1ccccc1,0,0.28532228,10485 -28941,Oc1ccc(Cl)cc1,0,0.34777018,7507 -28945,CCCCCCCC(=O)O,0,0.25314996,12503 -28954,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0,0.29639468,9908 -28955,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0,0.29639468,9909 -28956,C/C=C/C=C/C(=O)O,0,0.38822842,6065 -28966,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.3837709,6203 -28973,CCCCCC(N)=O,0,0.17969222,17856 -28981,CCOc1ccccc1C(N)=O,0,0.2924363,10118 -28986,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,0,0.4755779,3710 -28993,CNC(=O)Oc1cccc2ccccc12,0,0.26500475,11759 -28999,C=CCN=C=S,0,0.27425462,11171 -29004,CSc1ccc(CNc2ccc(Cl)cc2)cc1,0,0.39440823,5868 -29010,COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)cc1,0,0.14349945,20510 -29021,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1cccc(Br)c1,0,0.4142009,5264 -29025,O=C(O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.13099863,21359 -29030,Fc1ccccc1CNc1cc(Cl)cc(Cl)c1,0,0.3582198,7113 -29041,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4C)c(=O)c23)CO1,0,0.22661032,14377 -29047,O=C1CC(N(CCc2ccccc2)C(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1c1c(Cl)cccc1Cl,0,0.32752693,8355 -29052,Cc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1,0,0.22121964,14737 -29053,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C,0,0.091062665,23296 -29056,COc1ccc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.35371533,7287 -29105,CCCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.180245,17821 -29148,CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Cl)cc2Cl)n1,0,0.78431225,347 -29153,O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1ccc(F)cc1,0,0.6211471,1485 -29160,CCOC(=O)c1cc(C(=O)Nc2ccc(C)c(F)c2)nn1C,0,0.3102738,9179 -29164,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.36064667,7023 -29173,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3Cl)C2SC1,0,0.106922016,22640 -29204,Cc1ccnc(NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.44098246,4513 -29205,N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1,0,0.5786867,2008 -29210,Cc1cccc(OCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)c1,0,0.6748421,993 -29217,Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C,0,0.40763324,5479 -29234,Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.6408614,1278 -29236,CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2)C(C(=O)O)C1,0,0.3252079,8474 -29239,COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC,0,0.25713792,12248 -29302,Cc1ccc2c(c1C)NC(=O)C21NC(CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21,0,0.14292416,20543 -29307,CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1,0,0.22597443,14413 -29332,NC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.05285195,24079 -29341,CCC(=O)Nc1nc2nc(C)cc(=O)n2[nH]1,0,0.16305557,19107 -29343,C=C(C)CSc1nnc(-c2ccc(OC)cc2)n1N,0,0.1717836,18452 -29350,COc1ccc(C2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC,0,0.53930575,2555 -29384,CCN(CC)CCOC(=O)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.3727831,6562 -29386,CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.23498352,13803 -29399,Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc3ccccc3[nH]2)n1,0,0.6886559,885 -29400,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)n12,0,0.52460724,2807 -29405,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,0,0.20786104,15679 -29430,C=CCN1C(=NC(=O)CCC(=O)O)SC2CS(=O)(=O)CC21,0,0.2194575,14866 -29449,CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2,0,0.5513257,2378 -29466,O=C(Nc1nnc(-c2ccccc2SCc2ccccc2)s1)Nc1ccccc1F,1,0.2888938,10306 -29475,Nc1nc(NCc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.5673955,2155 -29482,Cc1ccc(C(=O)Nn2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.6738445,1004 -29490,Nc1nc(NCc2ccccc2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.55268884,2353 -29493,Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1,1,0.46007237,4053 -29495,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCS(=O)(=O)C3)C(C)C)CC2)cc1,0,0.07863823,23664 -29505,CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1,0,0.41268328,5297 -29508,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2nc[nH]c2c1,0,0.7488326,500 -29513,Cc1cccc(OCc2nnc(N)s2)c1C,0,0.44154093,4500 -29544,Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cccc1C(=O)O,1,0.16536629,18948 -29563,FC(F)(F)c1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1,0,0.3269062,8385 -29580,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.22587962,14422 -29591,Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1,0,0.20553192,15875 -29600,Cc1cccc(CCNc2nc3ccccc3n3nnnc23)c1,0,0.35944578,7070 -29605,COc1cc(OC)c(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.19270685,16875 -29618,Cc1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1,0,0.3660652,6812 -29674,CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC,0,0.6724209,1020 -29679,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.2500962,12724 -29709,Cc1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.27660736,11031 -29718,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(C(=O)O)cc1,0,0.02457164,24136 -29728,CCN(CC)CCNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.090436436,23317 -29735,O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccc(Cl)cc1,0,0.15070643,20010 -29751,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccco4)c(=O)c3c2)cc1,0,0.33381096,8111 -29770,Cc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.23583019,13739 -29786,COc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1,0,0.30934748,9233 -29818,CO/N=C(/CNC(=O)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.30313328,9556 -29832,CCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.49083966,3404 -29844,Clc1cccc(NCc2nnsc2Cl)c1,0,0.1908429,17010 -29856,Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(F)cc3F)sc21,0,0.44100887,4511 -29860,CCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1,0,0.22080421,14766 -29870,CCc1cccc(Oc2nn[nH]n2)c1,0,0.1526645,19868 -29884,CN(C)c1ccnc(Oc2ccc(C(C)(C)C)cc2)c1C#N,0,0.46706432,3879 -29895,CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N,0,0.5612096,2239 -29896,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1,0,0.45311928,4210 -29910,C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,0,0.3905007,5996 -29912,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.46668568,3890 -29921,COc1ccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.570616,2111 -29922,O=C(Nc1cccc(Cl)c1Cl)c1snnc1-c1ccccc1,0,0.604391,1689 -29926,COC(=O)COc1ccsc1C(=O)OC,0,0.08009363,23623 -29928,Cc1ccccc1Oc1ncccc1C(=O)/C(C#N)=C/N(C)C,0,0.47831511,3651 -29951,COc1ccc(C(=O)C2CN(c3ccccc3)CC2c2ccc(Cl)cc2)cc1,0,0.55745304,2297 -29952,O=C(Nc1ccccc1)c1cc(-c2ccccc2Cl)no1,0,0.2948074,10000 -29960,Cc1ccccc1C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.41190103,5326 -29990,CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,0,0.43891907,4572 -29993,Clc1ccc(SCc2cc(Cl)nc(-c3ccccc3)n2)cc1,0,0.46477145,3948 -30019,Cc1cccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)c1,0,0.603047,1706 -30024,Cn1c(CO)cnc1SCc1ccc(Cl)cc1,0,0.26654264,11658 -30040,Cc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.55672127,2306 -30046,COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.4426173,4468 -30059,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.48946986,3431 -30065,CCOC(=O)/C(N)=C/c1ncc(C(F)(F)F)cc1Cl,0,0.24748524,12925 -30075,Cc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.43950745,4551 -30098,COc1ccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)cc1,0,0.64099723,1277 -30113,Cc1cc(C)n(Cc2ccc(Cl)cc2Cl)c(=O)c1S(=O)(=O)c1ccccc1,0,0.4036355,5595 -30155,O=C(/C=C/Nc1ccccc1)c1cnc(-c2ccccc2)s1,0,0.7422896,531 -30156,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cccc(C(F)(F)F)c1,0,0.60652417,1660 -30175,COc1ccc(-c2cc(C3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)[nH]n2)cc1,0,0.502866,3186 -30180,Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1,1,0.5951958,1802 -30185,FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1,0,0.81182146,250 -30202,O=C1/C(=C/c2cc([N+](=O)[O-])ccc2Cl)N2CCC1CC2,0,0.52353966,2826 -30204,COC(=O)c1nn(-c2ccccc2)c(Sc2ccccc2)c1/C=N/O,0,0.640153,1283 -30212,CC(C)n1c(=O)c2c(O)cc(=O)oc2c2ccccc21,0,0.42862782,4835 -30221,O=C(NNc1nc2ccccc2nc1C(F)(F)F)c1ccccc1,0,0.42334417,4976 -30222,CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CCC2,0,0.3966433,5785 -30230,COC(=O)C(Cc1ccc(OC(=O)c2ccccc2C)cc1)N1Cc2ccccc2C1=O,0,0.41169176,5338 -30233,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O,0,0.6274335,1422 -30237,COC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.35856113,7101 -30246,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccccc1,0,0.33225548,8163 -30251,COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,0,0.32798663,8340 -30255,Cc1ccc(/C=N\NC(=O)c2csnn2)cc1,0,0.44824436,4321 -30264,C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.19667207,16577 -30270,Cc1cccc(/C=N\NC(=O)c2csnn2)c1,0,0.42832163,4840 -30281,O=c1c2ccsc2ncn1Cc1ccccc1F,0,0.24724904,12938 -30303,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)cc1Cl,0,0.41360804,5274 -30311,Cc1nnc(-c2ccccc2)nc1N1CCOCC1,0,0.13810201,20900 -30313,COc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.14240843,20579 -30317,COc1ccc(N/C=C/C(=O)c2ccc(Oc3ncccn3)cc2)cc1,0,0.71305484,713 -30340,Cn1c(Cl)c(C(=O)Nc2ccccc2)c2ccccc21,0,0.44875628,4312 -30360,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Cl)cc1,0,0.18498999,17450 -30370,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N1CCOCC1,0,0.34776714,7508 -30371,CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(OC)cc3)s2)CC1,0,0.22932546,14192 -30383,CCn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.25745168,12231 -30388,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N/N=C/c3ccc(F)cc3)cs2)n1,0,0.6306284,1378 -30395,Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,0,0.31245387,9097 -30432,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1,1,0.93400574,31 -30441,Fc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1,0,0.52898973,2718 -30452,COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)cc2)n2c1CCC2,0,0.37466067,6486 -30472,Cc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1,0,0.28152248,10735 -30476,COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1,1,0.76215136,423 -30481,CC(Cl)C(=O)NNc1cccc(Cl)n1,0,0.22109333,14745 -30490,CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.26172346,11980 -30516,FC(F)(F)c1cccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1,0,0.57569754,2045 -30537,O=C(Nc1ccccc1)N1CCSc2cc(Cl)ccc21,0,0.40218666,5633 -30547,COC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.2608438,12030 -30550,O=C(c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)N1CCOCC1,0,0.2320367,14001 -30625,CN(C)C(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.46126908,4023 -30634,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ccccc4)CC3)nc2n1,0,0.5387109,2564 -30661,COC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O,0,0.27157038,11332 -30673,c1ccc(-c2nnc3n2CCCC3)cc1,0,0.092246376,23246 -30681,Cc1cccc(Sc2nc(-c3ccccc3)ccc2C#N)c1,0,0.78599024,337 -30682,N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccccc1,0,0.6373028,1317 -30685,O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1Cl,0,0.35607487,7192 -30697,COc1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.23844327,13556 -30700,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1,0,0.5562422,2312 -30712,COc1cc(OC)cc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1,0,0.5574656,2296 -30721,COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC,0,0.72411144,637 -30730,COC(=O)c1cc(C(=O)Nc2ccc(C)cn2)cc([N+](=O)[O-])c1,0,0.61317277,1579 -30742,COc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)c(OC)c1,0,0.5340588,2635 -30766,CCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1,0,0.30535945,9437 -30783,CCN(CC)N=Nc1[nH]nc2nc(C)cc(C)c12,0,0.3475581,7518 -30805,CCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.28417972,10561 -30806,COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.2914055,10185 -30819,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1,0,0.31088465,9156 -30820,Cc1ccc(Cc2cnc(NC(=O)CN3CCOCC3)s2)cc1Cl,0,0.26122802,12010 -30844,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.44460207,4418 -30889,COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.06806055,23910 -30892,O=C(/C=C/c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18832104,17217 -30898,COc1ccc(NC(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.75176156,482 -30899,COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1,0,0.80127436,280 -30900,CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-],1,0.3186304,8804 -30905,COc1ccc(-n2c(-c3cccc(C)c3[N+](=O)[O-])n[nH]c2=S)cc1,0,0.4055462,5542 -30909,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)CC(C)C,0,0.18002254,17845 -30910,COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.19153556,16976 -30913,CCOC(=O)/C(C#N)=C/Nc1ccccc1OC,0,0.44135982,4505 -30920,CCN1CCCC1CNC(=O)C(=O)Nc1ccccc1OC,0,0.28675288,10415 -30933,CCCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.32056302,8712 -30940,O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.42787865,4853 -30997,COc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1,0,0.42725882,4867 -31021,Cn1cc(Cl)c(C(=O)Nc2nc3ccc(Cl)cc3s2)n1,0,0.39495072,5843 -31028,COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1,0,0.53669643,2596 -31029,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC,0,0.16904753,18678 -31045,O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.4041454,5579 -31053,CC1CN(c2ccc([N+](=O)[O-])c3cccnc23)CC(C)N1,0,0.44465166,4417 -31069,O=C(Nc1ccccc1)C(=O)Nc1ccccn1,0,0.3377261,7930 -31070,CN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.18552822,17414 -31080,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1cccnc1,0,0.18540464,17424 -31081,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,0,0.73833513,561 -31090,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,0,0.31799707,8839 -31099,CCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1,0,0.1751217,18173 -31109,CCOC(=O)C(=CNc1cccc(C)n1)C(=O)OCC,0,0.3503379,7409 -31113,Cc1ccccc1CSCC(=O)N/N=C/c1cccs1,0,0.28916964,10290 -31114,Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12,0,0.63213646,1363 -31120,Cc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-],0,0.38686532,6110 -31142,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1,1,0.694923,839 -31144,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1,0,0.049642492,24094 -31204,COc1ccc2sc3ccccc3c(=O)c2c1OC,0,0.625701,1437 -31210,CCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N,0,0.48015735,3620 -31211,COc1ccccc1-c1n[nH]c2c1[C@H](C)CC[C@H]2C(C)C,0,0.44475955,4414 -31212,CC(C)c1nnc(-c2ccc(Cl)cc2)c(N(C)C)n1,0,0.28431666,10546 -31269,Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)C(C)C)SC2,0,0.5775075,2024 -31278,CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.16022603,19330 -31282,COC(=O)c1ccc(NC(C)=O)o1,0,0.16583847,18903 -31289,CCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1,0,0.26138455,12001 -31291,CC(C)Sc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1,0,0.34065667,7796 -31295,COc1ccccc1/C=N/N(C(C)=O)c1nc(-c2ccc(F)cc2)cs1,0,0.6745394,997 -31308,Nc1cccnc1Sc1ccc(Cl)cc1,0,0.43249053,4724 -31311,CCCn1c(CC)nc([N+](=O)[O-])c1Sc1ccc(F)cc1,0,0.35213035,7344 -31313,O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccco1)NC(=O)c1cccs1,0,0.36195025,6968 -31352,CCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccc(C)cc1,0,0.75075233,486 -31358,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccc2OC)cc1,0,0.6913062,866 -31362,CCc1cc(-c2n[nH]c(=S)n2N)n(C)n1,0,0.15911506,19416 -31378,Cc1cccc(C(=O)N/N=C/c2ccncc2)c1,0,0.52011526,2870 -31402,CCCc1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2,0,0.29108605,10198 -31415,O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1,0,0.31034648,9174 -31438,O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Br)cc2)cc1,0,0.4029866,5613 -31442,Cc1cc2c(=O)n(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c(C)nc2s1,0,0.42196336,5023 -31446,Cc1ccc(OCCNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1C,0,0.4191363,5110 -31454,CCOC(=O)C1=C(C)C(c2ccccc2OC)NC(=S)N1,0,0.42730233,4865 -31462,C=CCn1c(=O)c(C=Nc2cccc([N+](=O)[O-])c2)c(O)n(CCCC)c1=O,0,0.47807783,3656 -31466,CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O,0,0.44989848,4284 -31478,COc1ccc(Br)cc1C1Nc2ccccc2C(=O)N1NC(=O)c1ccncc1,0,0.5730434,2080 -31498,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.14743957,20233 -31503,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.10082697,22898 -31508,Cc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1,0,0.2969131,9889 -31532,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1,0,0.30380023,9507 -31536,Nc1c(N=Nc2cccc(Cl)c2)c(=O)[nH]n1-c1ccccc1,0,0.5178526,2892 -31545,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1C,0,0.29910082,9770 -31550,CCCC(=O)NNC(=O)Nc1ccccc1,0,0.21328782,15270 -31554,CCCn1nc2cc(C(=O)NCc3ccc(C)cc3)ccc2c1OC,0,0.3875196,6092 -31564,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)cc1,0,0.40851396,5439 -31568,O=C(NC(=S)Nc1ccc(Br)cn1)c1cncc(Br)c1,0,0.26549083,11731 -31569,Cc1nc(SCC(=O)c2ccccc2)c([N+](=O)[O-])[nH]1,0,0.3075409,9320 -31592,COc1ccc(N2C(=O)C3ON(C4SC(=S)N(C)C4(C)C)C(c4ccc([N+](=O)[O-])cc4)C3C2=O)cc1,0,0.3799011,6322 -31614,O=C(NCc1ccco1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.38535237,6157 -31646,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.50997585,3043 -31671,COc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)nn1-c1ccccc1,0,0.49881193,3259 -31692,C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.09469481,23149 -31696,COCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.06039363,24008 -31706,Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.4387442,4578 -31710,COc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.33688936,7972 -31711,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cncc(Br)c1,0,0.5410729,2533 -31728,CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O,0,0.062592,23987 -31730,CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.122664414,21868 -31739,O=C(NCCCCc1ccccc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.19854333,16420 -31781,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccccc1O,0,0.81884366,227 -31801,Cc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1C,0,0.063751526,23974 -31806,COc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.30397046,9500 -31827,CCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.06946741,23874 -31849,CC(C)NC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O,0,0.059767596,24016 -31874,Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.2728886,11262 -31879,CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CCOC,0,0.33409515,8101 -31893,CCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.42421168,4947 -31913,COc1ccc(OC2C(=O)N(Cc3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.33796066,7924 -31931,Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1,0,0.3650484,6846 -31943,COc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.16405258,19028 -31956,CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1,0,0.36846653,6725 -31971,Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.2600445,12081 -32005,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1Cl,0,0.10503458,22730 -32025,Cc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,0,0.47213152,3773 -32031,Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C,0,0.6056904,1670 -32045,CC1=CC(C)(C)N(C(=O)CSc2nnc(C)s2)c2ccc(C)cc21,0,0.27579716,11074 -32064,Cc1ccc(/C(N)=N/OC(=O)N2CCOCC2)cc1,0,0.22497769,14474 -32066,Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1,0,0.22135432,14724 -32082,CCOc1cc(/C=N/NC(=O)CN2CCOCC2)ccc1OCc1ccc(Cl)cc1,0,0.41273308,5295 -32124,Cc1cccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)c1,0,0.56317306,2216 -32131,Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1,0,0.70755285,744 -32146,Cc1cc2nc(C3CCCN(C(=S)Nc4ccccc4)C3)[nH]c2cc1C,0,0.50181496,3210 -32150,CCc1nc2ccc(F)cc2c(C(=O)NC2CCCCC2C)c1C,0,0.44900694,4307 -32151,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1Cl,0,0.59818524,1758 -32157,Brc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2,0,0.6749716,992 -32173,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1cccs1,0,0.20029622,16287 -32182,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.12331821,21820 -32212,CCOc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(OCC)cc1NC(=O)CC(C)C,0,0.31392962,9040 -32225,COc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.48648304,3492 -32229,Cc1cccc(C(=O)NC(NCc2ccco2)C(Cl)(Cl)Cl)c1,0,0.2032701,16073 -32256,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br,0,0.50321347,3179 -32261,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.13052458,21385 -32314,O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,0,0.14093918,20707 -32323,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.09789717,23012 -32326,CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2)CC1,0,0.22972974,14163 -32347,C#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1,0,0.15510139,19693 -32354,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1,0,0.8407327,167 -32364,CCC1=NN(C(=O)CCc2ccccc2)C(O)(C(F)(F)F)C1,0,0.27266765,11274 -32368,COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-],0,0.7877111,328 -32372,COc1ccc(/C=N/NC(=O)COc2ccccc2-c2ccccc2)cc1,1,0.6023515,1714 -32394,CCOC(=O)C1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1,0,0.413098,5285 -32399,Cc1ccn2c(NC(=O)c3ccccc3)c(-c3cccs3)nc2c1,0,0.59285456,1836 -32406,C=CCN1C(=O)C(Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1,0,0.40694225,5499 -32407,Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)C(Cl)Cl)cc1,0,0.23286015,13949 -32420,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1,0,0.24577582,13049 -32444,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.2671478,11611 -32449,O=[N+]([O-])c1cccnc1N1CCCCC1,0,0.33532342,8034 -32452,CCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.3102653,9180 -32460,Cc1ccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)cc1C,0,0.4134594,5280 -32461,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.10748976,22616 -32480,CNC(=S)N1CCN(c2cccc(OC)c2)CC1,0,0.25834745,12189 -32487,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccccc1OC,0,0.45134422,4256 -32490,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1,0,0.086671904,23450 -32499,CCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.32663086,8394 -32522,Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.4328507,4713 -32534,O=C(/C=C/c1ccccc1)Nn1cnnc1,0,0.5826317,1958 -32539,C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.5604289,2249 -32593,Cc1cccc(Nc2nnc(C)c(=O)n2N)c1,0,0.2980816,9825 -32617,CC(=O)n1c2ccccc2c2ccccc21,0,0.44056982,4524 -32647,CCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.20643458,15804 -32650,C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccs1,0,0.32727537,8370 -32661,Cc1cccc(C(=O)NC2CCN(C(=S)NCc3ccco3)CC2)c1,0,0.25270465,12530 -32669,COc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1,0,0.47046578,3807 -32695,CCc1nc(SCC(=O)NNC(=O)C(C)C)c2ccccc2n1,0,0.14711864,20245 -32696,CNC(=S)NC1CC2CCCC(C1)N2CC(C)C,0,0.29744256,9860 -32713,COc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)ccc1OC(=O)N(C)C,0,0.22577459,14434 -32728,O=C(Nc1ccccc1-c1nnc(SCc2ccccc2)o1)c1ccccc1,0,0.32282442,8605 -32731,Cc1cc(C)nc(/N=C(\N)Nc2ccc(F)c([N+](=O)[O-])c2)n1,0,0.44144416,4502 -32736,COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.29533094,9969 -32763,Cc1ccccc1Cn1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cn1,0,0.6386805,1297 -32785,COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1OC,0,0.57265806,2085 -32803,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.4395981,4550 -32818,Cc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1,0,0.24709767,12945 -32827,CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12,0,0.37356234,6531 -32832,O=C(CN(Cc1ccco1)C(=O)c1cccc(Cl)c1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.4205489,5065 -32833,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Cl)cc1,0,0.3167505,8889 -32838,O=C(C(=O)N1CCCc2ccccc21)c1c[nH]c2ccccc12,0,0.5407117,2536 -32847,CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3)ccc21,1,0.71030515,729 -32855,CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.6066219,1657 -32886,O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.26862553,11514 -32890,COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC,0,0.47028178,3812 -32893,CC(C)CCNC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.07415317,23777 -32902,Cc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.24525443,13086 -32919,CCCCc1nc2cc(N)c(C)nc2n1Cc1ccccc1Cl,0,0.51725733,2903 -32943,COc1ccc(N2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.4699236,3819 -32988,O=C(COC(=O)c1ccccn1)NCc1ccccc1,0,0.15648521,19589 -32997,Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1C,0,0.36123756,7002 -33006,COc1ccc(NC(=O)CN2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.1673752,18798 -33021,C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1,1,0.34886214,7465 -33028,COc1ccc(OC)c(NC(=O)c2c3c(nc4ccccc24)CCC3)c1,0,0.6690675,1048 -33032,S=c1[nH]nc(Cc2cccs2)n1-c1ccccc1,0,0.2572644,12243 -33051,N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1,0,0.720871,655 -33060,Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.32797375,8342 -33063,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc(Cl)cn1,0,0.6187142,1519 -33073,COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1,0,0.5731678,2076 -33094,CC(C)Cn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.30201703,9614 -33098,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.23221086,13988 -33104,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.44815066,4328 -33120,O=C(NCCCc1ccccc1)c1cccs1,0,0.2654087,11739 -33124,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1,0,0.42013505,5080 -33130,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.32712162,8378 -33131,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1,0,0.5991481,1744 -33136,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1,0,0.68723345,895 -33162,Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-],0,0.877366,96 -33181,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.15077592,20007 -33184,COc1ccc(N(C)C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1,0,0.7864801,333 -33192,Cc1ccc2c(n1)sc1c(-c3ccccc3)c(C#N)c(N)nc12,1,0.916915,45 -33204,CC(SCc1ccccc1)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.51491904,2934 -33206,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.26623148,11684 -33207,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1,1,0.67266977,1017 -33209,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.3794076,6342 -33230,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.5106052,3030 -33239,O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1)c1ccccc1,0,0.42874357,4830 -33240,CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(F)cc1,0,0.20415671,16002 -33251,CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1,0,0.204921,15933 -33256,O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2,0,0.6391462,1292 -33277,COc1ccc(NC(=S)N2C3CCC2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1,0,0.33449712,8087 -33283,COCCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,0,0.5041225,3154 -33304,CCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.38252094,6239 -33309,COc1ccc2cc(C(=O)Nc3ccc(F)cc3)sc(=O)c2c1OC,0,0.46018058,4049 -33316,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccccc2)S1,0,0.20866089,15615 -33329,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1Cl)C1CC1)c1nnnn12,0,0.46630967,3898 -33348,CCc1cc2cccc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.34832165,7481 -33352,CCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1,1,0.52188694,2848 -33357,CC(C)C1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.3005883,9689 -33367,N#Cc1ccc(-c2csc(NNC(=O)c3ccc(Br)cc3)n2)cc1,1,0.6555064,1147 -33375,Cc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)c2c(C)c(C)sc2n1,0,0.26954934,11446 -33376,CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2,0,0.139264,20819 -33415,C=CCSc1nc(=O)n2cccc(C)c2n1,0,0.4586127,4089 -33419,NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O,0,0.3467964,7548 -33470,Cc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.2455268,13066 -33476,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.29920402,9764 -33498,COc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1,0,0.7410816,542 -33501,Clc1cccc(-c2ccnc3nc(-n4cccc4)nn23)c1,0,0.47112,3792 -33506,CS(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1,0,0.41888452,5117 -33515,Cc1ccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.2607906,12033 -33528,O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(F)cc1,0,0.45793176,4098 -33529,COc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnn2-c2ccccc2)cc1,0,0.5502529,2395 -33530,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.45187512,4242 -33542,Cc1sc(-c2ccccn2)nc1OC(=O)c1cccc(Cl)c1Cl,0,0.77581763,376 -33553,Clc1ccc2nc(-c3ccc(Br)s3)cn2c1,0,0.48853812,3445 -33554,ONC(=Nc1ccc(Cl)cc1)c1ccccc1Cl,0,0.38761154,6085 -33556,Cc1ccc(C(=O)C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1,0,0.24830712,12867 -33581,Cc1nc(C(=O)N(C)C)nn1-c1ccc(Cl)cc1Cl,0,0.40030876,5694 -33591,C=CCNC(=O)c1cccc(C(F)(F)F)c1,0,0.19515206,16688 -33636,COCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,0,0.2692193,11468 -33658,Clc1ccc(SCc2nc3ccccc3[nH]2)cc1,0,0.50467896,3142 -33663,C/C(=N\OC(=O)c1ccccc1F)c1nccs1,0,0.27780318,10954 -33679,CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl,0,0.24024177,13426 -33689,COc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.4808338,3608 -33695,CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.30273968,9571 -33712,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.19848682,16425 -33723,CCOC(=O)c1nnc(-c2ccccc2)nc1Oc1ccccc1Cl,0,0.3244256,8516 -33724,COC(=O)c1nnc(-c2ccccc2)nc1OC,0,0.15291066,19848 -33727,Cc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.4674908,3870 -33749,CC1CCN(Cc2cnc(Cl)s2)CC1,0,0.28214437,10698 -33753,FCCCOc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.48530805,3516 -33763,CON/C=C(\C=Nc1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.52394503,2819 -33783,COc1ccc(C(=O)OC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.28949553,10275 -33784,CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1,0,0.5027162,3193 -33802,COC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C,0,0.3045433,9477 -33812,Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1O,0,0.56416684,2200 -33819,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.5147059,2938 -33820,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1,0,0.20289485,16108 -33824,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccccc1,0,0.5008352,3226 -33842,N#CCc1ccc(C(=O)c2ccccc2)s1,0,0.26870158,11510 -33852,COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.41040543,5384 -33859,Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1cccc(C(F)(F)F)c1,0,0.21309169,15282 -33871,O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1,0,0.31846884,8816 -33873,CCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1,0,0.24520268,13094 -33900,Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1,0,0.4480017,4331 -33912,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1ccc(Cl)cc1,0,0.4738625,3741 -33933,O=C(OCc1cnc(Cl)s1)c1ccc(Cl)cc1,0,0.28253824,10664 -33946,O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1,0,0.2921954,10134 -33959,On1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.5965859,1782 -33969,COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1,0,0.2972167,9869 -33982,Fc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1,0,0.31812626,8835 -33991,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2)c1C(=O)OC,0,0.2950126,9988 -33996,CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.21767533,14980 -34078,O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.24119839,13361 -34079,CCCCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.16561556,18926 -34080,COc1ccc(NC(=O)c2sccc2SCC#N)cc1,0,0.27730614,10987 -34082,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccccc2Cl)no1,0,0.26066765,12041 -34093,CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1,0,0.53213286,2672 -34103,CCOC(=O)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1,0,0.27739793,10976 -34113,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.2707393,11369 -34133,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1sccc1-n1cccc1,0,0.34720153,7533 -34140,Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1,0,0.64689165,1226 -34141,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.46779373,3865 -34145,COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1,0,0.29065776,10222 -34158,COn1c(-c2ccccc2)nc2ccc(Cl)cc21,0,0.6258769,1433 -34185,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.33496994,8049 -34193,COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1,1,0.15101522,19994 -34208,Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O,0,0.2000414,16307 -34231,COc1cccc(-n2c(C)n[nH]c2=O)c1,0,0.19182037,16949 -34248,O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.19378105,16787 -34267,O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.4753721,3716 -34325,COC(=O)CSC(C(=O)Nc1ccc(C)c(C)c1)c1ccccc1,0,0.085318156,23496 -34334,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1,0,0.17958112,17866 -34359,CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.58314973,1950 -34361,COc1cccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1,0,0.37259895,6576 -34374,CCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.17449825,18224 -34375,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1,0,0.32349348,8571 -34376,O=C(N/N=C/c1ccc(F)cc1)c1sccc1OCc1ccc(F)cc1,1,0.5482046,2427 -34385,Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1,0,0.72373796,640 -34388,C/C(=C\C(=O)C(F)(F)F)Nc1cc(C)cc(C)c1,0,0.39470148,5850 -34420,N#CCSc1sc(C#N)c(NC(=O)c2ccc(Cl)cc2)c1-c1ccccc1,0,0.7005292,798 -34443,COc1ccnc(Oc2ccc3ccccc3c2)c1C#N,0,0.6506432,1193 -34455,COC(/C=C/Nc1ccc(C)cc1)=C(C#N)C#N,0,0.55671394,2308 -34457,CC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12,0,0.21124303,15408 -34471,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCCC2,0,0.24487773,13118 -34513,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1,0,0.243074,13228 -34523,Cc1ccc(Oc2ccc(C(=O)NC3CCSC3=O)cn2)cc1,0,0.4027456,5625 -34562,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(C(C)C)cc1,0,0.376565,6421 -34580,O=Cc1ccccc1Oc1ccccc1,0,0.60104185,1725 -34592,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(F)cc1,0,0.30337965,9539 -34599,COc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1,0,0.5378361,2574 -34651,O=C(NNC(=O)c1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.2533373,12496 -34657,Cc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1,0,0.1888434,17183 -34669,O=C(NC(=S)Nc1ccccc1)c1csnn1,0,0.5135133,2970 -34675,Cc1ccc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc12,0,0.7331646,592 -34676,COc1nc(N=C(N)N)nc2c(C)cccc12,0,0.5729358,2082 -34684,CSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1,0,0.64612114,1230 -34685,CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C,0,0.33090428,8219 -34688,CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2,0,0.23046644,14109 -34703,COC(=O)c1ccc(NC(=O)c2ccccc2)o1,0,0.16932674,18652 -34712,O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccccc1,1,0.59931254,1743 -34736,O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1,0,0.5261925,2771 -34763,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NNC(=O)c1ccccc1,0,0.19821857,16446 -34767,Cc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1,0,0.48818648,3456 -34787,CSc1nc(Sc2ccccc2)c2ccccc2n1,0,0.6245012,1446 -34807,C=CCSc1nc(N(CC)CC)c2sccc2n1,0,0.30774075,9308 -34808,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCCOC)O2,0,0.09573176,23106 -34825,C=CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC,0,0.21612927,15086 -34829,COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1,0,0.61016166,1612 -34846,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.21438524,15203 -34852,O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1Cl)CS2,0,0.3098432,9204 -34853,CC(Oc1ccc(Cl)cc1)c1ccnn1S(=O)(=O)c1ccc(Cl)cc1,0,0.42558017,4918 -34860,CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC,0,0.21997483,14833 -34874,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccccc1,0,0.28376615,10582 -34883,N/C(COc1ccc(Cl)cc1Cl)=N\NS(=O)(=O)c1ccccc1,0,0.3071511,9340 -34906,Cc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1,0,0.29867136,9787 -34931,Clc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1,0,0.41032287,5386 -34958,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O,0,0.54450035,2484 -34974,C=CCSc1nc(NC)c2sccc2n1,0,0.33991587,7829 -34981,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1C,0,0.1239095,21788 -34982,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1cccc(OC)c1,0,0.099452145,22960 -34983,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1,0,0.28833115,10340 -34984,COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(OC)cc2)nc1,0,0.60231036,1715 -34987,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.20326617,16076 -34990,COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(Cl)c1,0,0.17266543,18382 -34995,Cc1nc2ccc(NC(=O)C(F)(F)F)cc2o1,0,0.3216243,8655 -35000,N#CC(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.398328,5743 -35013,O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12,0,0.61648494,1544 -35020,COc1ccc(N=Cc2c[nH][nH]c2=O)cc1,0,0.43010333,4790 -35031,COC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O,0,0.16861607,18710 -35036,Cc1noc(NC(=O)c2ccccc2)c1C#N,0,0.38331556,6215 -35045,COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O,0,0.80085045,282 -35054,C=CCSc1ccsc1C(=O)O,0,0.11882929,22064 -35055,O=C(O)c1sccc1SCc1ccc(Cl)cc1Cl,0,0.14105089,20696 -35058,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)c(C)c(C)cc32)c1,0,0.32505298,8482 -35061,Cc1nnsc1SC(C)C(=O)O,0,0.21688949,15037 -35063,Fc1ccc(CNc2cnccn2)cc1,0,0.1887573,17190 -35086,Cc1[nH]ccc(=O)c1OCc1c(Cl)cccc1Cl,0,0.39913654,5719 -35089,N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1O,0,0.79300016,312 -35090,CN1c2ccccc2C(O)=C(C(=S)Nc2ccc(Cl)cc2)S1(=O)=O,0,0.40835118,5444 -35108,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=O,0,0.5929151,1835 -35123,Cc1ccc(Oc2nn[nH]n2)cc1,0,0.16259553,19141 -35127,Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1,0,0.50512075,3134 -35132,CN=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1,0,0.39401102,5883 -35133,O=S(=O)(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cc1,0,0.4502707,4279 -35146,CCCCCCC1NC(C(=O)O)CS1,0,0.2196962,14854 -35147,CN1c2ccccc2C(O)=C(C(=S)Nc2ccc(F)c(Cl)c2)S1(=O)=O,0,0.3041929,9492 -35164,CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.23431756,13851 -35175,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)O,0,0.17462458,18206 -35187,Cc1cc(-c2sccc2C)nc(-n2cccc2)n1,0,0.49649325,3294 -35189,Cc1nn(C)c(Cl)c1NC(=O)OCc1ccccc1,0,0.2065683,15791 -35198,CCOc1ncccc1C(=O)NCc1ccc(OC)cc1,1,0.19211183,16927 -35211,Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)n1,1,0.6582581,1124 -35221,Cc1cccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)c1,0,0.63726324,1318 -35223,COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1,0,0.740903,543 -35228,Clc1ccc(SCc2cc(-c3ccccc3)on2)cc1,0,0.358546,7102 -35231,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)N1,0,0.24297419,13234 -35232,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Br)cc1,0,0.7337362,589 -35252,COC(=O)CNC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,0,0.053802762,24072 -35253,CSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,0,0.46132624,4021 -35259,CSc1nc(Oc2ccc(C)cc2)cc(C(F)(F)F)n1,0,0.42362985,4964 -35266,CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O,0,0.56473905,2192 -35273,CC(O)(CS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.22980438,14156 -35275,O=C(O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.29013,10251 -35278,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.22515422,14466 -35290,c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1,0,0.5739241,2064 -35294,CCOC(=O)CNC=C(C(=O)OCC)C(=O)OCC,0,0.28969002,10268 -35296,COc1cc2ncnc(NCc3ccccc3)c2cc1OC,0,0.5035463,3166 -35335,CCCC(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.23369382,13894 -35353,CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1,0,0.22186229,14694 -35369,CC1=NOC(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5856539,1922 -35385,Cc1ccc(C)c(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,0,0.4871174,3478 -35402,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1cccc(Cl)c1,0,0.3453414,7613 -35426,COC(=O)/C(=C/c1c[nH]c2ccccc12)[N+](=O)[O-],0,0.4423481,4479 -35428,COCCCNC(=O)/C=C/c1ccc(Cl)cc1,0,0.28225282,10689 -35437,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.3112788,9134 -35442,COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc(OC)c1OC,0,0.7284211,622 -35457,CCC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-],0,0.4600762,4052 -35463,Cc1ccc(N2CCN(CCc3ccccc3)CC2)cc1,0,0.3019192,9620 -35479,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(N(C)C)cc1,0,0.5883567,1895 -35490,COc1cccc(/C(C)=N/NC(=O)c2ccc(N(C)C)cc2)c1,0,0.49166113,3386 -35498,O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.24548806,13068 -35504,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1,0,0.39319682,5903 -35505,COc1ccc(OCCCCOc2ccccc2Cl)cc1,0,0.35709468,7158 -35514,Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12,0,0.5913268,1857 -35516,Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C,0,0.63355577,1347 -35522,CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,0,0.4065704,5505 -35530,Cc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1,0,0.32661682,8396 -35531,CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O,0,0.36811393,6742 -35592,CC(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)NCCc1c[nH]c2ccccc12,0,0.29683754,9891 -35605,COc1ccc(C2CC(=O)c3c(ccc4ccccc34)N2)cc1OC,0,0.6279958,1418 -35616,CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccc(C)cc2[nH]1,0,0.87857515,95 -35639,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1,0,0.33376968,8112 -35652,C/C(=N\NC(=O)Cc1ccccc1)c1cccs1,0,0.46087646,4032 -35696,CCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,0,0.44190946,4495 -35718,Cc1ccccc1C(=O)NC(=S)NCC1CCCO1,0,0.3215606,8656 -35724,CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCCC)cc1,0,0.13425454,21181 -35731,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4)CC3)cc21,0,0.2643634,11802 -35738,CC(C)(C)OC(=O)NNC1CC(=O)N(c2ccccc2F)C1=O,0,0.04664618,24105 -35743,Cc1ccccc1NC(=O)Nc1ccccc1Br,0,0.29340363,10077 -35765,COc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC,0,0.41037917,5385 -35787,CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1,0,0.3316848,8184 -35788,Cc1ccc(OC(=O)c2oc3ccc(F)cc3c2C)c(C)c1,1,0.63324255,1352 -35791,CCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1,0,0.36666563,6793 -35829,CC(/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)=C\c1ccccc1,0,0.5174142,2900 -35832,CCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.1777181,17996 -35843,CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.33652294,7991 -35857,Cc1cccc(OCC(=O)N/N=C\C=C\c2ccc3c(c2)OCO3)c1C,0,0.4638867,3969 -35860,O=[N+]([O-])c1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.33838645,7907 -35899,COc1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1,0,0.49251714,3368 -35904,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)c([N+](=O)[O-])cc1OC,0,0.5523892,2358 -35923,O=C1C2C(C(=O)N1/N=C/c1ccco1)C1C=CC2C12CC2,0,0.27404362,11187 -35929,CC(NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl,0,0.6806043,948 -35931,C=CCN1C(=O)C(Cc2ccc(C)cc2)S/C1=N/N=C/c1ccco1,0,0.37918434,6350 -35947,COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br,0,0.26689148,11638 -35950,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC,0,0.5081482,3081 -35954,S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl,0,0.45144898,4255 -35968,CC(=O)N(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.38406727,6194 -35978,CC(=O)/C=C1/SC=C(c2ccccc2)N1c1ccccc1,0,0.6499759,1198 -35986,CCOc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1,0,0.5230381,2833 -35988,COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1,0,0.19935498,16360 -35989,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccccc2)C1=O)c1cccs1,1,0.31914687,8780 -35997,C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccco1,0,0.41064018,5378 -35999,O=S(=O)(/N=C(/Nc1ccccn1)c1ccccc1)c1ccc(Cl)cc1,0,0.41466007,5245 -36019,O=c1[nH]c(N/N=C/c2ccccc2)nc2ccccc12,0,0.66476,1070 -36021,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(F)cc1,0,0.5519858,2363 -36037,O=C(O)/C=C/C(=O)Nc1ccc(F)cc1F,0,0.22645694,14380 -36067,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1,0,0.38854071,6050 -36108,Cn1c(SCC(=O)N/N=C/c2cccs2)nc2ccccc21,0,0.49944237,3252 -36113,Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)c1C,0,0.42683876,4878 -36119,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccccc2OC)NC(=O)c2ccccc2)CC1,0,0.1781365,17966 -36121,O=c1cc(-c2ccccc2)nc(SCc2ccccc2)[nH]1,0,0.25971928,12108 -36123,CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C,0,0.4497913,4286 -36134,CC(=O)N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.23394398,13881 -36150,CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O,0,0.5938328,1823 -36153,CC1CCCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)C1,0,0.52580863,2781 -36193,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1,0,0.18320546,17569 -36201,Cn1cccc1/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.31335658,9065 -36214,O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1,0,0.86617464,118 -36218,CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2,0,0.22355679,14584 -36249,Cc1ccc(N=C2N=C(N)c3ccccc32)c(C)c1,0,0.69542193,833 -36278,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,0,0.23528506,13783 -36282,COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC,0,0.7326446,600 -36298,COC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12,0,0.7134014,708 -36299,COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.33001852,8254 -36303,C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N/N=C/c1ccco1,0,0.42007947,5082 -36327,CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C,0,0.3549199,7240 -36328,COc1nc(N/N=C/c2ccccc2F)nc(N2CCCCC2)n1,0,0.61656153,1542 -36335,COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.28450328,10537 -36362,COC(=O)c1cc(C(=O)Nc2cccc(C)n2)cc([N+](=O)[O-])c1,0,0.57461494,2058 -36382,CCCCN(CCCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.51603967,2920 -36398,Cc1cc(C(=O)N/N=C/c2cccnc2)c(C)o1,0,0.40690985,5500 -36401,COc1ccc(/C=N/Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1OC,0,0.7979499,291 -36412,Cc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2Br)cc1,0,0.6715118,1029 -36422,Cc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N,0,0.55040103,2392 -36432,Cn1c(CN2CCOCC2)nnc1SCc1ccccc1,0,0.14576262,20340 -36462,CC(CCc1ccccc1)NC(=O)C(=O)NCCO,0,0.18582039,17396 -36468,CCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.37244987,6583 -36484,Cc1c(Cl)cccc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.20438804,15980 -36491,CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1,0,0.22415353,14544 -36495,Cc1ccc(/C=C2\OC(=O)c3ccccc32)cc1,0,0.66001177,1115 -36507,COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(C)cc1,0,0.3216657,8653 -36522,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1C,0,0.115115784,22248 -36529,O=C(/C=C/c1ccccc1)N/C(=C\c1ccco1)C(=O)NCCO,0,0.27413547,11183 -36552,O=C(COc1ccccc1)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,0,0.3590641,7084 -36558,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.34363002,7678 -36563,COc1cc2c(cc1NC(=O)c1cccc(Br)c1)CCCC2,0,0.4227003,5000 -36566,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccccc2)cc1,0,0.14140423,20665 -36568,COC(=O)c1ccc(C)c(NC(=O)CCSc2ccccc2)c1,0,0.19960657,16343 -36589,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cn1,1,0.8968375,63 -36599,O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.116225116,22200 -36603,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,0,0.50132734,3217 -36612,CC(C)(C)C(=O)NC(=S)NCCc1ccccc1,0,0.4173024,5153 -36614,Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1,0,0.46789747,3861 -36677,CN(Cc1n[nH]c(=S)n1C)S(=O)(=O)c1ccccc1,0,0.17409307,18252 -36685,O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccccc2)CCCC1,0,0.5179456,2891 -36703,COc1cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC,0,0.6099968,1613 -36741,CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.33468223,8071 -36750,CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.60766774,1647 -36767,O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1,0,0.4452963,4398 -36813,CC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C,0,0.58818406,1896 -36815,Cc1cc(C)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.38008735,6317 -36820,O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccccc1,0,0.20443569,15976 -36824,O=C(/C=C/c1cccs1)c1cc(F)ccc1OC(=O)N1CCOCC1,0,0.38822982,6064 -36842,O=C(NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O)c1ccc(Cl)cc1Cl,0,0.3984658,5739 -36851,O=C(NNC(=S)Nc1ccccc1)c1ccncc1,0,0.48458824,3532 -36859,O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.16373588,19053 -36865,O=C(CSc1ccccn1)Nc1nc2ccc(Br)cc2s1,0,0.36209399,6964 -36870,CCCCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.52369064,2822 -36885,Cc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.3384455,7901 -36899,Cc1nn(C(C)C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.17500854,18182 -36905,Cc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1C,0,0.2588559,12161 -36906,Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)n1,0,0.53734094,2583 -36917,CC(C)CNc1nc(=S)nc(N(C)C)[nH]1,0,0.28062803,10796 -36918,Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.52787197,2741 -36921,Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1,0,0.6518498,1181 -36930,Cc1ccccc1NC(=O)c1ccc(CSc2ncccn2)cc1,0,0.3253892,8462 -36939,CCOc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1,0,0.40331784,5602 -36946,O=[N+]([O-])c1ccc2nc(SCc3ccccc3Cl)sc2c1,0,0.5203786,2866 -36951,COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.35453898,7249 -36993,Cc1ccccc1OCCCC(=O)Nc1ccccc1C(F)(F)F,0,0.28079093,10781 -36995,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1,0,0.27989322,10832 -37005,Cc1ccc(C)c2sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc12,0,0.56459045,2195 -37037,CCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1,0,0.39418408,5877 -37042,CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O,0,0.22609824,14409 -37051,COc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1,0,0.704799,768 -37064,C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)c(Br)c1,0,0.56785744,2151 -37071,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(Cl)cc2)N1O,0,0.392914,5913 -37078,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,0,0.4207097,5060 -37080,CCCNc1[nH]c(=O)n(C)c(=O)c1N=O,0,0.27705753,10997 -37105,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,0,0.7883549,326 -37110,COc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1,0,0.6990685,812 -37132,O=C(Cc1c(F)cccc1Cl)NCCCn1ccnc1,0,0.16937666,18647 -37144,COc1ccc(-c2cc(C)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1,0,0.6101805,1611 -37147,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.2384872,13552 -37149,CCCCOCCCNC(=O)/C=C/c1ccccc1Cl,0,0.2880108,10355 -37153,Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1C,0,0.25425524,12433 -37214,Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl,0,0.4810242,3604 -37217,O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1,0,0.39182636,5951 -37235,COc1cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC,0,0.38833532,6058 -37245,COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.31852084,8814 -37250,Cn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.3007043,9683 -37254,COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1,0,0.2508244,12671 -37255,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.24378589,13184 -37259,CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.35914153,7080 -37261,Cc1ccc2nc(-c3ccc(NC(=O)CSc4ccccc4)cc3)[nH]c2c1,0,0.55453676,2332 -37264,Cc1cccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1,0,0.10030347,22930 -37274,Cc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.3118438,9110 -37341,Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1,0,0.6813364,938 -37355,CC(Sc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.13418913,21186 -37364,Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1,0,0.6213731,1479 -37371,CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1,0,0.20337462,16062 -37380,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.64482033,1243 -37389,Cc1cc([N+](=O)[O-])ccc1NCc1cccc2ccccc12,0,0.59146386,1854 -37457,COc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1)oc1ccccc12,0,0.72137696,652 -37495,Oc1ccc(N=Nc2c(O)ccc3ccccc23)cc1,0,0.731622,602 -37500,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1,0,0.26295355,11900 -37503,CCOC(=O)c1ccc(NC(=S)NNC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.30654442,9369 -37504,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1OC,0,0.4016289,5651 -37508,COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1,0,0.4533497,4203 -37512,O=S(=O)(/N=C(/Nc1ccccn1)c1ccccc1)c1ccccc1,0,0.30137932,9653 -37552,CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1,0,0.5338124,2642 -37617,Brc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,0,0.592774,1839 -37626,COC(=O)C(C)Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.5548457,2327 -37654,Cc1cc(C)cc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1,0,0.19562027,16646 -37669,ClC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1,0,0.2595311,12127 -37671,CC(/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1)=C\c1ccccc1,0,0.4608165,4034 -37672,CC(/C=N\N1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1,0,0.29716787,9870 -37683,CC1=Nc2ccc(C)c3nc(C)cc(c23)N1c1ccc(C)cc1,0,0.5867267,1913 -37712,Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2n1,0,0.7894984,322 -37714,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1,0,0.47271642,3763 -37724,Cc1cc(NCc2ccccn2)ccc1Br,0,0.37199098,6606 -37739,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.17330907,18329 -37768,O=C(COc1ccc(Cl)cc1Br)NNC(=O)C(=O)N1CCCCC1,0,0.18296835,17589 -37782,CCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1,0,0.63070655,1377 -37790,COc1ccc(NC(=O)c2ccc(C)cc2Cl)c([N+](=O)[O-])c1,0,0.531893,2674 -37800,CCCn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.48107517,3603 -37818,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.56355995,2208 -37831,Cc1ccc(C)c(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.44119024,4507 -37833,COc1cc(SC)ccc1C(=O)NCCOc1ccccc1Cl,0,0.41598496,5196 -37854,Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1,0,0.5253646,2795 -37863,COc1ccc(N2CCN(C(=O)c3csc4ccccc34)CC2)cc1,0,0.4402815,4532 -37877,Cc1nc(SCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])[nH]1,0,0.26573747,11720 -37880,O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.31508148,8982 -37887,CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.6590985,1120 -37913,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1,0,0.567267,2157 -37925,COc1ccc(CCNC(=O)C(C)Sc2ccccc2)cc1OC,0,0.22560257,14447 -37951,CCOc1cc(/C=C2\C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1,0,0.26354402,11859 -38002,Cc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c(C)n1-c1ccc(Cl)cc1,0,0.50289917,3185 -38006,Cc1c(Br)ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1C,0,0.093458205,23198 -38032,COc1cc(C(=O)ON=C2C(C)=CC(=O)C=C2C)cc(OC)c1OC,0,0.90762156,49 -38083,CCCNc1c(F)c(F)c2c(C)c3ccccc3nc2c1F,0,0.7032357,775 -38096,O=[N+]([O-])c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.17916028,17894 -38104,O=C(/C=C/c1ccccc1)N1CCCN(C(=O)/C=C/c2ccccc2)CC1,0,0.16220905,19175 -38131,CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1,0,0.2897282,10266 -38151,O=C(/C=C/c1ccc(Cl)cc1)NCCSc1ccccc1,0,0.2678265,11573 -38162,COc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1,0,0.36372772,6899 -38203,Cc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.35806248,7120 -38205,COc1ccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.805733,268 -38235,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.28883246,10315 -38270,COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OS(C)(=O)=O,0,0.49860972,3262 -38274,CC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.18920492,17147 -38275,CCn1c(NC(=S)Nc2ccccc2)nc2ccccc21,0,0.50750464,3091 -38302,O=C(/C=C/c1c(Cl)cccc1Cl)NCCc1ccccc1,0,0.44816917,4326 -38303,N/C(=N\OC(=O)Cc1cccs1)c1ccccc1,0,0.26623145,11685 -38309,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.24923618,12792 -38321,CCC(C)C1NC(=S)N(Cc2ccccc2)C1=O,0,0.24528398,13082 -38333,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.11675051,22168 -38341,CCNC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.21723208,15010 -38349,O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.56304103,2218 -38370,CCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.5261944,2770 -38390,CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1,0,0.3140971,9034 -38403,S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.2835236,10597 -38408,O=C(O)c1cc2c(o1)CCC/C2=N\O,0,0.14892201,20131 -38425,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.17443007,18226 -38429,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)cc(C)c1Cl,0,0.39605072,5806 -38435,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.4728289,3760 -38456,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1,0,0.6447436,1246 -38501,O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1,0,0.30926785,9239 -38507,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NC(C)C)cc1,0,0.20093964,16240 -38508,CC(=C\C(=O)O)/C(=C/c1ccccc1)C(=O)O,0,0.41127676,5350 -38536,COc1cccc(C(=O)NNC(=O)c2ccccc2Br)c1,0,0.3414288,7769 -38540,O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1,0,0.27355546,11217 -38553,Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1Br,0,0.7514916,483 -38562,O=C(COc1ccc(Cl)cc1)NNC(=O)C(=O)N1CCCCC1,0,0.21790847,14968 -38587,COc1cc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O,0,0.7870772,332 -38588,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.63788056,1305 -38635,O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1,0,0.29909477,9771 -38648,Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.477397,3672 -38657,CCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1,0,0.40316212,5609 -38668,COc1ccc(OC)c(NC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1,0,0.63246393,1359 -38669,O=C(/C=C/c1ccccc1)NNC(=O)c1cccc(Cl)c1,0,0.46817416,3858 -38728,CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.6815068,935 -38761,Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,0,0.7060815,756 -38773,Cc1cccc(NC(=S)NNC(=O)CC(C)O)c1C,0,0.2199897,14831 -38776,O=C(COc1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccn1,0,0.24031763,13421 -38777,COc1cc(SC)ccc1C(=O)NCCOc1c(C)cc(C)cc1C,0,0.51749265,2897 -38780,O/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12,0,0.6222339,1470 -38798,FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.3554417,7220 -38809,COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.13774219,20929 -38879,Cc1cc(C)nc(N/N=C/c2ccccc2)n1,0,0.5673587,2156 -38897,O=C(/C=C/c1ccccc1Cl)Nc1ccncc1,0,0.5283419,2728 -38898,C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21,0,0.26708722,11620 -38903,COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1,0,0.5121667,2996 -38960,COc1ccc(C(=O)/C=C(\C)Nc2ccc(NC(C)=O)cc2)cc1,0,0.47626197,3695 -38988,Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1,0,0.4834059,3558 -39007,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)n1,0,0.27428165,11170 -39021,Cc1ccccc1OCC(O)Cn1c2ccccc2c2ccccc21,1,0.6768801,977 -39023,C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1,0,0.14235713,20584 -39036,Cc1ccc(CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)cc1,0,0.11246021,22389 -39041,CC(NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O,0,0.1343424,21172 -39042,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1,0,0.38902727,6038 -39060,COC(=O)C1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Cl)cc2)C1,0,0.2886098,10325 -39075,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.37001666,6680 -39120,O=C(Nc1cccc2nsnc12)c1ccc(-c2ccc(Br)cc2)o1,0,0.68707854,897 -39133,CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.31562465,8953 -39146,CC(C)C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1,0,0.4859996,3502 -39165,COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.15760256,19528 -39173,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1,0,0.39009818,6006 -39174,COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2,0,0.5325729,2667 -39181,Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1,0,0.68254685,930 -39191,CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.45265716,4223 -39216,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(O)C(F)(F)F,0,0.13108538,21357 -39224,O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(F)cc1,0,0.21363641,15252 -39234,COC(=O)C(=O)/C=C(\O)c1ccc(C)cc1,0,0.36312547,6924 -39262,CCOC(=O)Cc1csc(N/N=C/c2ccc(C(F)(F)F)cc2)n1,0,0.57609355,2042 -39268,CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])c(OCC)c1,0,0.2672383,11606 -39296,Cc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F,0,0.44361055,4445 -39310,CCCCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.55240077,2355 -39314,CCN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.5043254,3149 -39318,CCn1c(/C=C2\C(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.814344,240 -39336,Cc1cccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)c1C,0,0.08248659,23576 -39338,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1,0,0.53302073,2659 -39361,CCOc1ccccc1NC(=S)N1CCC(c2nc3ccccc3o2)CC1,0,0.2646722,11779 -39375,CC(C)OCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.14400047,20473 -39378,COCCCNC(NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl,0,0.2210279,14750 -39380,O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.8818677,90 -39385,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Br)cc1)=N2,0,0.80619574,267 -39398,Cc1ccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c(C)c1,0,0.2650084,11757 -39429,COc1ccc(C(=O)CCc2nc3ccccc3s2)cc1,0,0.36724883,6767 -39454,O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1,0,0.44232208,4481 -39469,O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O,0,0.19877455,16399 -39478,CCCCc1nc2cc(N)c(C)nc2n1Cc1cccc(Cl)c1,0,0.5447674,2477 -39487,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)CC(C)C,0,0.2491161,12811 -39499,Cc1nnc(SCC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)s1,0,0.19807132,16463 -39501,CC(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,0,0.33473805,8064 -39510,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccccc2)cc1,0,0.23319909,13930 -39519,COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1cccc(C)c1,0,0.6345055,1340 -39521,COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.37922397,6349 -39534,Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])csc1-c1ccccc1,0,0.47030804,3811 -39552,Cc1ccnc(N/N=C/c2ccccc2)n1,0,0.48881027,3440 -39558,CCOC(=O)Cc1c(Sc2ccccc2)c2cc(C)ccc2n1C,0,0.49824393,3266 -39572,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.4286342,4833 -39578,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,0,0.19601128,16623 -39590,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OC(C)C,0,0.16388457,19039 -39595,CCOC(=O)c1cnc2ccccc2c1Nc1ccc2c(c1)OCCO2,0,0.50827867,3079 -39596,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.3410261,7778 -39604,COc1ccc(C(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.46555912,3925 -39629,COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C)cc1,0,0.74234426,529 -39660,COc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl,0,0.6188785,1514 -39662,Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1,0,0.70391935,772 -39663,Cc1cccc(NC(=S)Nc2ccccn2)c1C,0,0.27107787,11358 -39664,O=[N+]([O-])c1ccc(OCCCCN2CCCCC2)cc1,0,0.3429523,7716 -39722,COC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)OC)CC1,0,0.12606439,21653 -39729,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cc(Cl)ccc1OC,0,0.6344241,1343 -39745,COC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.47772536,3666 -39751,CC(=O)c1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.4748651,3726 -39756,Cc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1[N+](=O)[O-],0,0.63785243,1306 -39783,CCCCc1ccc(NC(=S)Nc2cccnc2)cc1,0,0.39495823,5841 -39794,COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.2119282,15358 -39805,CCCCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1,0,0.44030097,4531 -39816,NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,0,0.29326007,10083 -39829,Cc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.40149635,5656 -39839,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1C,0,0.29170537,10159 -39846,CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C,0,0.19320701,16831 -39849,COC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1,0,0.7220308,645 -39861,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3ccccc3Cl)C2=O)c1,0,0.36290586,6931 -39875,Cc1ccc(NC(=S)NCCc2ccc(F)cc2)c(C)c1,0,0.28550756,10475 -39907,CCCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.32635552,8407 -39934,CCOC(=O)NC(Nc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F,0,0.3219076,8641 -39962,CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1,0,0.08541955,23494 -40024,Cc1c(NC(=S)NCc2ccc(F)cc2)cccc1[N+](=O)[O-],0,0.390097,6007 -40031,COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1cccc(C(C)=O)c1,0,0.38667592,6119 -40034,COc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1,0,0.29413548,10039 -40044,FC(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C(F)F,0,0.60347766,1699 -40069,CNc1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1,0,0.7522546,477 -40084,CCOC(=O)c1cccc(P(C)(C)=O)c1,0,0.16308254,19104 -40085,CCOC(=O)c1cccc(P(=O)(C(C)(C)C)C(C)(C)C)c1,0,0.24281254,13248 -40093,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1ccc(Cl)cc1,0,0.62060237,1490 -40095,Cc1ccc(C(=O)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.310493,9167 -40117,COc1ccc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)cc1,0,0.79850924,290 -40118,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC1c1ccccc1,0,0.41538882,5218 -40122,C=CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.27331278,11229 -40125,COC(=O)Cc1ccc(NC(=S)N2CCN(c3cccc(O)c3)CC2)cc1,0,0.19843927,16430 -40139,COc1ccc(Cl)cc1NC(=S)NCc1ccccn1,0,0.29206553,10140 -40143,Cc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1,0,0.7806747,356 -40145,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.3751768,6464 -40151,CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCCO)C1,0,0.060492713,24006 -40159,CC1=NNC(=O)C1CCC(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.5605258,2247 -40170,Cc1ccc(CCSc2ccc(C(C)C)cc2)cn1,0,0.2698108,11432 -40186,CCCc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1,0,0.6727389,1014 -40223,Clc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.21538389,15130 -40229,O=C(CSc1ccccn1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.35132718,7368 -40248,CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O,0,0.753736,471 -40250,O=[N+]([O-])c1ccccc1S(=O)(=O)n1nnc2ccccc21,0,0.27356234,11216 -40265,NC(=S)N/N=C/c1ccccc1,0,0.6456716,1234 -40285,C/C=C/c1ccc(OCCOc2cc(C=O)ccc2OC)c(OC)c1,0,0.4263967,4893 -40294,O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Oc1ccccc1O,0,0.734645,584 -40298,Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1,0,0.6065648,1659 -40323,Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.31168824,9120 -40342,COc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1,0,0.7327969,598 -40372,O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSc1ccccc1,0,0.48529974,3517 -40385,COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.2481975,12872 -40403,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccco1,0,0.33770728,7931 -40417,COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1,0,0.6928469,848 -40441,Fc1cccc(NC(=S)N2CCCC2)c1,0,0.21759567,14989 -40453,O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1,0,0.45926005,4073 -40456,NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1,0,0.34098768,7780 -40463,Clc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1,0,0.5460125,2455 -40498,CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C,0,0.46765998,3867 -40501,CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1OC,1,0.5585929,2272 -40505,CCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1,0,0.14811859,20192 -40507,COc1cc(CNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)cc(OC)c1,0,0.50826406,3080 -40528,O=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.39453754,5862 -40530,O=C(NCCCc1ccccc1)Nc1cccc(Cl)c1,0,0.25841725,12185 -40548,CCCCc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.3386442,7893 -40556,Fc1cccc(NC(=S)NCCc2ccccc2)c1,0,0.40570134,5532 -40557,O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1,0,0.30886385,9257 -40559,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1,0,0.18733926,17285 -40562,Cc1cccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1,0,0.1272458,21573 -40583,CCNC(=S)N1CCN(c2ccccn2)CC1,0,0.21463849,15186 -40591,O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(F)cc1,0,0.16253637,19147 -40610,CCSc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.20229869,16145 -40634,COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1,0,0.5119753,3000 -40643,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)C(C)C,0,0.36811262,6743 -40647,COC(=O)Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.1522106,19906 -40649,CCOc1ccccc1OCCOCCOc1c(Cl)cccc1Cl,0,0.4405669,4525 -40650,COc1ccccc1OCCOCCOc1ccccc1Cl,0,0.28085124,10776 -40652,CCOc1ccc(OCCOCCOc2ccccc2Cl)cc1,0,0.2945393,10021 -40660,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1cccnc1,0,0.2568575,12271 -40671,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1,0,0.36053264,7027 -40674,CC12CCC(C(=O)N(c3cccc(Cl)c3)C1=O)C2(C)C,0,0.1481702,20187 -40679,C=CCOc1ccccc1CNc1ccccc1C,1,0.3738414,6520 -40683,CCCCCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1,0,0.49222645,3372 -40707,Cc1ccc(C)c(NC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2)c1,0,0.7138065,706 -40715,FC(F)(F)c1ccc(Oc2ccc3ccccc3c2Br)nc1,0,0.6059735,1664 -40742,COC(=O)c1sccc1NC(=O)COc1ccccc1Cl,0,0.16874175,18700 -40745,CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.65338135,1163 -40751,CCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.22976565,14159 -40765,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1OC,0,0.23623426,13708 -40773,COC(=O)c1ccc(COC(=O)c2ccccc2OC)cc1,0,0.2083996,15639 -40786,COc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1,0,0.22118002,14739 -40798,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cc(C)ccc1C,0,0.4080905,5454 -40799,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1,0,0.16749348,18787 -40802,COC(C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1,0,0.36648434,6800 -40835,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)cc2)cc1,0,0.34049657,7807 -40846,Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1,0,0.57928574,1999 -40847,COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C,0,0.8071458,264 -40849,Nc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.28514665,10498 -40859,CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.27195877,11314 -40868,Cc1ccccc1/C=C\c1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.83519137,179 -40870,Cc1ccc(NC(=O)CC2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)cc1Cl,0,0.43889725,4574 -40872,O=C(/C=C/c1ccc(Cl)cc1)NCc1ccncc1,0,0.29997277,9719 -40878,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.2029502,16101 -40881,O=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.50629014,3112 -40884,O=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1,0,0.20805983,15662 -40893,COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1,0,0.38289174,6226 -40898,COC(=O)NNC(=S)NCc1ccc(C)cc1,0,0.25934607,12135 -40920,CCc1ccccc1NC(=S)/N=C(\N)Nc1nc(C)c2cc(C)ccc2n1,1,0.7181437,674 -40923,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1,0,0.28152046,10736 -40924,CCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19418804,16762 -40930,COc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1,0,0.30998313,9196 -40937,Cc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1,0,0.4557021,4143 -40939,CCc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1,0,0.7541786,468 -40942,COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.6012672,1720 -40951,COc1cccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.28451338,10536 -40959,Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.10762048,22610 -40982,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)c1,0,0.20433474,15985 -40983,O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.4936719,3346 -41004,COC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2,0,0.17604052,18102 -41019,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1,0,0.26569957,11722 -41020,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.33670717,7983 -41031,Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc1[N+](=O)[O-],0,0.5685351,2141 -41032,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.35599,7196 -41034,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1,0,0.37752646,6396 -41045,CCC1CCC(c2nnc(-c3ccc(Br)cc3)o2)CC1,0,0.18805987,17238 -41048,O=C(CSCCO)Nc1cccc([N+](=O)[O-])c1,0,0.118481316,22080 -41055,S=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,0,0.3959943,5807 -41057,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1,1,0.34294492,7717 -41074,CCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.33459088,8080 -41084,COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1,0,0.6841039,922 -41098,COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21231371,15338 -41114,CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(Cl)c([N+](=O)[O-])cc2c1=O,0,0.46237496,4003 -41116,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,1,0.48197493,3585 -41125,O=C(Cc1ccccc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.2873698,10387 -41129,CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccc(C)cc1,0,0.16997866,18596 -41163,Cc1ccc(S(=O)(=O)NCCC(c2ccc(F)cc2)c2ccco2)cc1,0,0.2519973,12570 -41167,Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccs1,0,0.70043856,801 -41174,O=C(N/N=C/c1cccs1)c1n[nH]c2c1CCC2,1,0.62448835,1448 -41191,Cc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.3558966,7205 -41194,O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1,0,0.18606284,17378 -41199,Cc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.44622,4371 -41227,COc1cc2c(cc1NC(=O)Cc1ccc(C)cc1)oc1ccccc12,0,0.66552263,1064 -41232,Cc1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)c(C)c1,0,0.15245214,19884 -41242,Cc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(C)cc2)cc1,0,0.7024712,778 -41246,Cc1c(NC(=O)C2CCCO2)cccc1[N+](=O)[O-],0,0.25176662,12593 -41267,COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1,0,0.19960304,16344 -41278,Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c(C)c1,0,0.17339072,18321 -41279,C=CCNC(=S)NNC(=O)c1csc(C)c1C,0,0.30480847,9461 -41288,COc1cccc(C2NC(=S)NC3=C2CCc2ccccc23)c1,0,0.79407716,305 -41291,O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl,0,0.22888587,14214 -41292,COC(=O)c1sccc1NC(=O)COc1ccc(Cl)cc1Cl,0,0.20529675,15894 -41302,COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.29431906,10028 -41311,CCOc1ccccc1C(=O)Nc1ccccc1-c1ccccc1,0,0.5746744,2055 -41330,CS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O,0,0.15217926,19909 -41342,O=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1,0,0.5253861,2794 -41374,CCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.15903366,19424 -41386,COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1,0,0.23866563,13534 -41392,Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.27937955,10865 -41393,O=C(NCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1,0,0.23133978,14055 -41401,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1Cl,0,0.5822008,1964 -41404,CCN(CC)C(=S)NC(=O)c1ccc(OC)c(Br)c1,0,0.3287782,8304 -41411,COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)o1,0,0.47343108,3748 -41418,COc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)oc1ccccc12,0,0.594431,1811 -41423,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccc(Cl)cc1,0,0.5226406,2839 -41425,O=C1NC(=O)C(CCc2ccccn2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1,0,0.4621846,4006 -41439,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1,0,0.16362764,19061 -41462,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.49888995,3258 -41476,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2,0,0.5824934,1960 -41493,O=[N+]([O-])c1ccc2nc(NCCCO)nc(-c3ccccc3)c2c1,0,0.63155454,1365 -41494,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc(C(=O)OC)c1,0,0.31780615,8849 -41506,O=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1,0,0.17188951,18442 -41507,Cn1cccc1CC(=O)N/N=C/C=C/c1ccccc1,0,0.42524907,4924 -41528,Cc1ccc2[nH]c(=O)c(CC=C(Cl)Cl)c(C)c2c1,0,0.51381254,2961 -41530,N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.35161665,7360 -41540,Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)cc1,0,0.29920197,9765 -41592,CC(=O)c1ccc(N2C(=O)[C@@H]3C(C(=O)CCN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)cc1,0,0.097111635,23044 -41604,Cn1c(N/N=C\c2cccc(O)c2)cc(=O)n(C)c1=O,0,0.3157009,8947 -41619,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1,0,0.35710353,7157 -41638,O=C(O)CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.15433273,19738 -41642,COc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.3227805,8607 -41667,CCCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3,0,0.26320642,11882 -41670,COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.2570034,12259 -41677,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2=O)cc1C,0,0.3489405,7463 -41680,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1,0,0.50641865,3110 -41685,Cc1ccc(S(=O)(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)cc1C,0,0.254777,12400 -41689,CCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3,0,0.31004065,9192 -41705,CCC(COC(=O)Nc1ccccc1)N1C(=O)CSC1c1ccc(Cl)cc1,0,0.25990278,12093 -41717,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.1404103,20741 -41765,Cc1nnc(SCC(=O)NNC(=O)CC#N)[nH]c1=O,0,0.07385515,23784 -41766,CNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.46515474,3937 -41776,CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.26940078,11456 -41782,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)c(O)c1,0,0.1477227,20220 -41785,Cn1c(CN2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.4576841,4105 -41819,COc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.277751,10956 -41827,CCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O,0,0.5457631,2460 -41831,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F,0,0.77247906,388 -41832,COc1ccccc1/C=C/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S,0,0.45271695,4221 -41836,CC1(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)NC(=S)N1,0,0.44974858,4288 -41851,Cc1ccc2c(C)nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc2c1,0,0.7131574,711 -41883,Cn1c(CC(=O)Nc2ccc(F)cc2)c(Sc2ccccc2)c2ccccc21,0,0.37036818,6670 -41902,CCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1,0,0.37338972,6539 -41906,O=C1/C(=C/c2ccc3c(c2)OCO3)N2CCC1CC2,0,0.4996415,3246 -41934,CCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC,0,0.22811294,14284 -41946,CSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1,0,0.5005697,3233 -41963,CC(=O)NC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.3484693,7475 -41970,COc1ccccc1CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1,0,0.35151815,7363 -41985,Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1,0,0.68735117,894 -41986,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OC)c2)sc2c1CCCCC2,0,0.62920463,1394 -42009,CC(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.28986546,10261 -42023,Cc1nonc1C(=O)N/N=C/c1ccc(O)c(O)c1,0,0.49164152,3387 -42025,Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1,0,0.4146747,5244 -42034,COc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)ccc1O,0,0.3740582,6508 -42039,CC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1,0,0.5243767,2813 -42065,Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-],0,0.5784727,2012 -42081,CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cccc(Cl)c2Cl)cc1,0,0.21723789,15009 -42084,COc1ccccc1-c1nc2ccccc2nc1-c1ccccc1,0,0.6310857,1370 -42090,O=c1cc[nH]c2ccc([N+](=O)[O-])cc12,0,0.37411726,6504 -42106,Cc1cc(-c2ccccc2)c(C#N)c(=S)[nH]1,0,0.58424777,1935 -42121,N#C/C(=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1)C(=O)NCc1cccnc1,0,0.67366564,1006 -42126,COc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1,0,0.39189506,5947 -42129,Cc1ccc(-c2cc3nc(-c4ccc(Br)cc4)cc(N)n3n2)cc1,0,0.73860186,555 -42132,O=C(O)/C=C/c1coc2ccc(F)cc2c1=O,0,0.20751898,15714 -42149,O=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.23201855,14003 -42183,Cc1cccc(C)c1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.61667746,1539 -42203,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(CO)C(O)C(O)C1O,0,0.6609793,1105 -42211,O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1,0,0.4293007,4817 -42224,CNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.33688432,7973 -42233,CC(C)(C)NC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,0,0.61304384,1582 -42240,CC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.1273461,21567 -42254,N=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=CN12,0,0.5502001,2397 -42259,O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1,0,0.34266776,7728 -42262,COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1,0,0.485156,3521 -42271,COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1,0,0.40792766,5466 -42273,Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,0,0.3983952,5740 -42276,CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccc(C)cc4[nH]3)cn2)s1,0,0.51398975,2953 -42283,COc1ccc(-c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.24906024,12814 -42291,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl,0,0.43008074,4792 -42319,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.24426562,13157 -42332,Cc1cccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1C,0,0.30764765,9316 -42339,O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.22969215,14166 -42345,COc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1,0,0.35607693,7191 -42362,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O,0,0.31481215,9001 -42370,COc1ccc2cnnc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2c1OC,0,0.235791,13747 -42377,O=C(NCc1ccccc1)Nc1cccn(Cc2cccc(F)c2)c1=O,0,0.1519216,19927 -42379,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1,0,0.45514143,4156 -42384,CC1(C)CC(=O)C2=C(C1)N(c1ncn[nH]1)C(N)=C(C#N)C2c1ccccc1,0,0.35420054,7263 -42388,COc1ccccc1CC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.23937255,13485 -42428,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccnc1,0,0.29612184,9920 -42451,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.38604772,6136 -42456,Cc1cc(C)nc(-n2ncc3c2CC(c2ccccc2)CC3=O)n1,0,0.5479058,2431 -42459,CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.17477655,18196 -42460,Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccccc3O)c3ccccc32)c1,0,0.56927425,2130 -42482,OCCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.27174124,11322 -42499,O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(F)cc2)c1=O,0,0.17292096,18360 -42514,Cc1[nH][nH]c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH][nH]c1=O,0,0.49665317,3290 -42537,Cc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1,0,0.40487564,5560 -42540,COc1ccc(C(=O)CSc2nnc(-c3cc(C)on3)o2)cc1,0,0.34349415,7686 -42583,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1,0,0.614425,1567 -42615,COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c(OC)c1,0,0.7749061,379 -42628,C/C(=N\NC(=O)CC#N)c1cc2ccccc2oc1=O,0,0.41623083,5185 -42635,Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5C)cc4)n3c2cc1C,0,0.28806356,10351 -42636,CC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.25450492,12420 -42640,Cc1cccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)c1,0,0.39590073,5811 -42648,CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.4143705,5254 -42649,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O,1,0.27838895,10908 -42659,COc1ccc(CCNC(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)cc1OC,0,0.3231116,8595 -42673,Cc1cc(N/N=C/c2ccc(O)cc2)nc(NS(=O)(=O)c2ccccc2)n1,0,0.6107063,1604 -42678,COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1,0,0.23765889,13613 -42679,Cc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.19438365,16743 -42715,Cn1c(=O)c([N+](=O)[O-])c(NCC(O)c2ccccc2)c2ccccc21,0,0.42781463,4857 -42720,CCCc1nnc2c(N(C)S(=O)(=O)c3ccccc3)nc3ccccc3n12,0,0.37150005,6630 -42739,O=C(CNS(=O)(=O)c1ccccc1)N/N=C\c1ccc(Cl)cc1,0,0.3255169,8453 -42769,Cc1[nH]c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)c(C)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.5428311,2506 -42785,CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,0,0.16593395,18898 -42795,Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-],0,0.5007016,3228 -42815,COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.41774756,5142 -42816,COc1ccc(OCC(=O)Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1,0,0.41541812,5216 -42818,CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)cc1,0,0.14734814,20237 -42823,Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)c(C)c1,0,0.7384458,557 -42834,Cc1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c(O)c1C,0,0.30630943,9385 -42847,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.6058149,1667 -42851,Cn1cccc1/C=C1\SC(=S)N(CC(=O)O)C1=O,0,0.26045534,12056 -42856,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NC(C)CNc1ccc([N+](=O)[O-])cc1Cl,0,0.59365195,1827 -42870,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1,0,0.54457647,2481 -42871,CSC1=NSC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N12,0,0.26150402,11992 -42877,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1,0,0.45346063,4199 -42907,Cc1cccc(/C=N/n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1,0,0.49872938,3260 -42908,CCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC,0,0.14643103,20296 -42915,CCCCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.49199528,3377 -42920,C/C(=N\Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.38276798,6229 -42935,CCc1nccn1-c1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)cnn12,0,0.74186146,537 -42939,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O,0,0.35968733,7058 -42945,CSc1c(CC(=O)Nc2ccc(F)cc2)n(Cc2ccccc2)c2ccccc12,0,0.5084007,3075 -42948,Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(C)c2O)n[nH]1,0,0.8498786,152 -42950,O=C(NNc1c2ccccc2nc2ccccc12)c1ccccc1O,0,0.891349,72 -42960,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.26172885,11979 -42964,CC(C)C(=O)NC(=S)Nc1nnn(C)n1,0,0.25149652,12618 -42968,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OCC)cc3)nnn2-c2nonc2N)cc1,0,0.36778688,6752 -42980,Cc1ccc2[nH]c(=O)c(COC(=O)c3cccs3)cc2c1,0,0.26915535,11477 -42995,C/C(=N\N1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.14695044,20257 -43002,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC)sc2c1CCCCC2,0,0.7500706,488 -43009,c1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1,0,0.8714727,107 -43017,CCNC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.049961116,24093 -43031,O=C(O)CCCCCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.4119194,5324 -43080,Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1,0,0.41662955,5175 -43098,NS(=O)(=O)c1ccc(N=Cc2ccc(Br)s2)cc1,0,0.54480594,2476 -43114,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.13892223,20845 -43130,COc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1,0,0.31503224,8987 -43132,CCCCN1CNC(=S)N(c2ccccc2OCC)C1,0,0.2913277,10187 -43174,CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F,0,0.17474647,18199 -43206,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.54278696,2509 -43236,C/C(=N\NC(=O)CCCCCNC(=O)c1ccccc1)c1ccccc1O,0,0.5080843,3083 -43242,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)c1,0,0.32374528,8554 -43244,Cc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)no1,0,0.30949333,9224 -43245,COc1cccc(NCc2ccc([N+](=O)[O-])s2)c1,0,0.5939791,1820 -43247,Cc1cc(C(=O)Nc2ncn[nH]2)ccc1[N+](=O)[O-],0,0.3603468,7035 -43261,Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCCC3)nc12,0,0.7274233,626 -43268,C=CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1,0,0.3958718,5813 -43274,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2,0,0.64786196,1217 -43284,CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C2(O)C(F)(F)F,0,0.18008725,17840 -43301,Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O,0,0.22586836,14424 -43304,Nc1cc(=O)[nH]c(=O)n1CC1CC1,0,0.15281658,19860 -43306,O=C(O)c1cc(C(F)(F)F)nc2ccccc12,0,0.11396129,22316 -43330,CCOC(=O)/C(C#N)=C/c1c(OCC)n(CC)c2ccccc12,0,0.6425925,1265 -43333,CCCCc1ccc(N=N/C(C(=O)Nc2ccccc2OC)=C(/C)O)cc1,0,0.2716781,11324 -43341,Cc1cc2nc(SCCOC(=O)Nc3ccccc3)nc(C)c2cc1C,0,0.45344558,4200 -43350,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1,0,0.2880536,10352 -43359,O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(F)c1,0,0.41836032,5130 -43363,COc1ccc(-c2ccccc2)cc1NCc1ccccc1C,0,0.6543695,1158 -43394,COc1ccc(C2=C(Nc3ccccc3)c3ccccc3C2=O)cc1,0,0.8749361,99 -43403,Cc1c(NC(=O)C(=O)/C=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.390812,5982 -43408,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1,0,0.4065337,5507 -43423,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccncc2)c1,0,0.27653497,11035 -43432,Cc1cccc(-n2c(C)cc(/C=N/O)c2C)c1,0,0.3993717,5715 -43435,COc1ccccc1C/C(N)=N/OC(=O)c1cccc([N+](=O)[O-])c1C,0,0.40972924,5397 -43477,CC(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,0,0.23125927,14061 -43496,C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.3662006,6807 -43501,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.5603491,2251 -43514,CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1,0,0.10794673,22589 -43532,O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1,0,0.40845713,5440 -43538,Cc1cc(N2C(=O)C=CC2=O)c([N+](=O)[O-])cc1C,1,0.8628977,125 -43548,Cc1cc(C)cc(C(=O)NN2CCOCC2)c1,0,0.20142852,16204 -43549,CN1CCN(NC(=O)COc2cccc(C(F)(F)F)c2)CC1,0,0.18882951,17184 -43557,Cc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1,0,0.6128409,1586 -43580,O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.6307093,1376 -43608,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.31823808,8827 -43614,COC(=O)c1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc([N+](=O)[O-])c1,0,0.3170789,8880 -43622,O=C(CSCc1cccc(Cl)c1)Nc1ccccc1-c1ccccc1,0,0.24815641,12877 -43631,CCC(C)n1c(/C=C/c2ccccc2)nc2ccccc21,0,0.7384484,556 -43639,COc1ccccc1C(=O)O/N=C(\N)c1ccccc1Cl,0,0.4215645,5034 -43641,CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.42771778,4860 -43646,O=C(O)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1,0,0.33813033,7914 -43673,CC(C)c1ccccc1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.2269371,14355 -43687,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(C)cc2)cc1,0,0.34035772,7810 -43688,N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.36171383,6982 -43693,Cc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.35372123,7286 -43714,CCc1cccc(CC)c1NC(=S)NCc1ccc2c(c1)OCO2,0,0.36583474,6820 -43734,CCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.13815674,20896 -43748,COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1,1,0.58177,1968 -43762,CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.08318516,23555 -43763,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.2398533,13449 -43775,CCC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1,0,0.26636374,11675 -43807,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.19895175,16387 -43812,C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.2402819,13424 -43816,Cc1ccccc1C(=O)NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1,0,0.26352608,11860 -43832,CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2,0,0.29066697,10221 -43844,Cc1cccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.45639208,4130 -43859,Cc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.46613845,3901 -43862,N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1,0,0.62486744,1443 -43872,O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1,1,0.8988307,58 -43882,Clc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.6325202,1358 -43889,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.35173476,7358 -43891,Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1,0,0.40650603,5508 -43901,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)c(OC)c1,0,0.52734786,2749 -43904,COc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1OC,0,0.6924633,853 -43915,COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2,0,0.63442826,1342 -43919,O=C(O)CC1=C(c2ccc(F)cc2)CCC1=O,0,0.12868159,21488 -43952,CC(C)Oc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.13926083,20821 -43955,Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)C(C(=O)NC1CCCCC1)c1ccco1,0,0.2732295,11237 -43959,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1,0,0.3134368,9062 -43974,COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1OC,0,0.53269947,2666 -43982,Cc1ccnc(NC(=O)c2sc3ccccc3c2Cl)c1,0,0.6004683,1729 -43987,Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1,0,0.7033586,774 -43990,COc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC,0,0.16776463,18766 -43997,COc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.18003261,17844 -44003,Clc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.44715205,4349 -44051,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cccnc1,0,0.28826502,10345 -44058,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.51404077,2951 -44066,Cc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.23127247,14059 -44084,C=CCn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S,0,0.32414806,8531 -44105,COc1ccc2[nH]c(O)c(N=O)c2c1,0,0.4623144,4004 -44110,Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-],0,0.46450022,3956 -44132,C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.18718933,17299 -44143,COc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1,0,0.4439802,4434 -44154,COc1ccc(C2=CS/C(=C/C(C)=O)N2c2ccccc2)cc1,0,0.6916556,861 -44167,COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,0,0.2011936,16221 -44172,COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1,0,0.32271934,8610 -44186,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.71385574,705 -44201,CCCCOC(=O)CSC(=S)N(C)Cc1cccs1,0,0.24933904,12782 -44208,COc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC,0,0.7349018,580 -44221,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.30457985,9475 -44223,COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC,0,0.59941053,1742 -44238,O=C1C(=Cc2cccs2)C(=O)c2ccccc21,0,0.74999386,489 -44241,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.3225762,8613 -44252,COC(=O)c1ccc(NC(=S)NC2CC3CCC2C3)cc1,0,0.30481815,9460 -44259,Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1,0,0.18890567,17175 -44265,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.39312714,5906 -44282,CCC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.38737625,6096 -44337,COc1cc(NC(=O)CSc2nc3ccccc3cc2C)c(C(=O)O)cc1OC,0,0.48405704,3541 -44342,Cc1cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])ccc1Cl,0,0.598453,1753 -44344,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1cccc(Cl)c1,0,0.4984726,3264 -44372,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1,0,0.4259304,4910 -44418,Cc1ccc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1,0,0.55808246,2282 -44420,O=C(Cc1ccc(Cl)cc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2603901,12060 -44421,Cc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1,0,0.17013295,18581 -44423,O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(F)cc1,0,0.67622304,985 -44430,CCOC(=O)/C(=C\C=C1/Sc2ccccc2N1CC)C(C)=O,0,0.36555758,6832 -44434,Fc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1,0,0.42145926,5037 -44446,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.30577242,9414 -44470,CCC(CC)NC1CCCCC1OC,0,0.23896146,13518 -44489,CCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.33193097,8174 -44503,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.26435086,11807 -44510,Cc1cc(NC(=O)CSCC(=O)N(c2cccc(Cl)c2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1,0,0.07008247,23859 -44520,O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.32096094,8692 -44562,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1,0,0.06885669,23889 -44592,Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1,0,0.645146,1238 -44599,CCOC(=O)C(=CNc1cc(C)ccn1)C(=O)OCC,0,0.33097777,8210 -44601,COC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2,0,0.32885525,8303 -44644,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2cccnc12,0,0.2773497,10981 -44649,CCCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.26302806,11893 -44704,COc1ccc(CCN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.30864844,9262 -44707,CNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.39575335,5817 -44732,COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)sc2c1,0,0.6824984,931 -44741,COC(=O)c1ccc(NC(=S)NCCc2ccccc2C)cc1,0,0.33444905,8090 -44745,Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1,0,0.524964,2800 -44749,O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)CC(=O)Nc1ccccc1,0,0.25912,12151 -44751,CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1cccc(O)c1)C1C(=O)N(c2ccc(C)cc2C)N=C1C,0,0.34430125,7648 -44754,N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1,0,0.46598276,3906 -44755,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.19504708,16696 -44760,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc2c1,0,0.39036775,5998 -44773,O=Cc1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.733444,591 -44779,COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.70073193,796 -44805,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1,0,0.41218963,5314 -44821,COc1ccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.34098214,7782 -44825,CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1ccco1,0,0.280784,10782 -44827,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(Cl)cc1,0,0.2686037,11515 -44838,COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)N=C1C,0,0.32399675,8542 -44860,CCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.25308645,12507 -44865,Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.16348936,19077 -44873,O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccc(Cl)cc1,0,0.18181752,17693 -44878,O=C(O)c1ccc(N=NN2CCCCCC2)cc1,0,0.21187288,15365 -44883,COC(=O)c1ccc(S(N)(=O)=O)o1,0,0.18034655,17816 -44884,O=C(O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl,0,0.15737878,19540 -44885,CC(=O)Nc1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O,0,0.14261226,20567 -44893,Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1,0,0.50063616,3230 -44916,O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1cccc(F)c1F,0,0.4592234,4074 -44921,Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.42658123,4885 -44924,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1,0,0.21970925,14853 -44946,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1cccs1,0,0.33300507,8136 -44960,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.38601986,6138 -44972,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1,0,0.30219814,9603 -44989,O=c1[nH]c(C2CCCCC2)nc2ccccc12,0,0.25510317,12383 -44990,CC(C)(C)NC(=O)CSc1nc(O)cc(=O)[nH]1,0,0.072594896,23809 -45007,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccccc1F)NC1CCCCC1,0,0.16806307,18743 -45014,COc1ccc(C(=O)NNC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1,0,0.38736737,6097 -45029,O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)C(=O)OC2,0,0.33493823,8052 -45039,Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1Cl,0,0.9243311,37 -45042,O=C(O)C1CSC(c2coc3ccccc3c2=O)N1,0,0.24624176,13012 -45055,CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.24535422,13075 -45058,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.11371643,22334 -45075,CC1(c2cccc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.47357607,3743 -45077,CC(C)COCC(O)CCC(=O)NNC(=S)Nc1ccccc1,0,0.39383996,5887 -45083,Cc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)c1ccccc1Cl,0,0.29301646,10096 -45085,Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1,0,0.5981563,1759 -45097,COc1cccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.28569734,10464 -45099,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1,0,0.5267241,2759 -45115,Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1,0,0.07241748,23813 -45130,CCc1ccc(Oc2cc(Cl)nc(N)n2)cc1,0,0.28449142,10539 -45136,CCC(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.17322676,18336 -45147,COCCCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1,0,0.13562408,21077 -45156,CN(C)c1cnn(-c2ccccc2)c(=O)c1Cl,0,0.34414655,7653 -45182,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)ccc32)cc1,0,0.37046003,6667 -45202,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1,0,0.17179894,18449 -45212,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.27509683,11120 -45233,CCOC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.51541823,2930 -45234,COc1cccc(OCC(=O)NNC(=O)Cc2cccs2)c1,0,0.16050257,19314 -45236,CC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O,0,0.5261756,2772 -45258,CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C,0,0.15425172,19748 -45261,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)n1,0,0.6117959,1595 -45262,Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1,0,0.34416234,7650 -45265,CC/C(=N\NC(=O)CSCc1ccccc1Cl)c1ccc2c(c1)OCCO2,0,0.23007502,14136 -45276,Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.58715725,1906 -45305,Cc1c(C(=O)NCc2ccco2)cccc1[N+](=O)[O-],0,0.3054115,9435 -45315,COc1ccc(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.67796546,969 -45328,O=C(/C=C/c1ccco1)NCC1(c2ccccc2)CCCC1,0,0.41949055,5094 -45333,Cc1c(NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.36034393,7036 -45340,Cc1cc(C)nc(SCC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)n1,0,0.3882663,6063 -45343,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl,0,0.24424343,13158 -45353,Cc1c(C(=O)Nc2ccccc2)csc1-c1ccccc1,0,0.49919918,3256 -45355,C/C(=C/C(=O)N1CCN(C)CC1)C(=O)O,0,0.17436011,18231 -45386,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc(C)cc1,0,0.37806588,6377 -45389,CCNC(=S)SCCOc1ccccc1C,0,0.18052433,17804 -45390,COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)n2)cc1,0,0.55148345,2375 -45415,C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccnc1,0,0.15513507,19690 -45423,COc1ccc(C(=O)CC(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3055882,9426 -45434,Clc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1,0,0.5998422,1736 -45437,COc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)cc3)nc(C)c2[N+](=O)[O-])cc1,0,0.8056362,269 -45458,CCCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.31945512,8758 -45483,COc1ccccc1/C=N/NC(=O)CC(=O)NCc1cccnc1,0,0.26239437,11939 -45486,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1,0,0.39254442,5922 -45501,Cc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1,0,0.95359975,13 -45510,COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)cc1,0,0.26914787,11478 -45513,CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)CC,0,0.46650735,3894 -45544,Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1,0,0.47141048,3790 -45556,CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1C=O,0,0.5597731,2256 -45565,Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3ccccc3C)n2C)cc1,0,0.12687378,21600 -45578,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21,0,0.36521772,6839 -45586,CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(=N)N2O1,0,0.589381,1878 -45599,O=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCOCC1,0,0.2050657,15923 -45614,Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C,0,0.62726057,1424 -45624,Cc1nn(CCCC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.2825432,10663 -45627,Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])cc3C)cc([N+](=O)[O-])c2)cc1,0,0.4534699,4198 -45652,Cc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-],0,0.78931653,324 -45690,COC(=O)c1sc2nc(SCc3ccccc3C)n(N)c(=O)c2c1C,0,0.4305909,4779 -45704,O=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1,0,0.34596068,7588 -45750,COCCNC(=O)c1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)cc1,0,0.37254196,6579 -45768,CCC(C)n1c(SCc2ccccc2)nc2ccsc2c1=O,0,0.3252556,8471 -45786,COC(CN(C(=O)CCl)C(C(=O)NC1CCCC(C)C1C)c1ccc(C)cc1)OC,0,0.8013744,278 -45796,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccc(Br)cc1,0,0.740163,548 -45811,Cc1cccc(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2C)c1,0,0.22126137,14732 -45820,Cc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.15619723,19608 -45830,CCN(CC)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)c(C)c1,0,0.15721896,19546 -45838,COc1ccccc1Nc1nc2nonc2nc1N1CCCCC1C,0,0.35070437,7393 -45853,CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-],0,0.20516388,15910 -45859,CC(/C=N\NC(=O)c1cc(C)oc1C)=C\c1ccccc1,0,0.69087404,872 -45907,COC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1,0,0.18499544,17449 -45914,CCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.12680803,21608 -45924,CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.40215248,5636 -45930,O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1,0,0.37159517,6625 -45941,COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12,0,0.48816204,3457 -45943,O=C(CCSCc1ccccc1Cl)NC1CCCC1,0,0.18857732,17202 -45948,CC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1,0,0.53793293,2572 -45959,O=C1CSC(c2cccc(Cl)c2Cl)N1c1ccccn1,0,0.36918074,6708 -45970,Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C)sc32)c1,0,0.37242627,6587 -45973,CC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-],0,0.18475053,17474 -45977,Cc1cc(C)n2nc(CC(=O)NCc3ccccc3Cl)nc2n1,0,0.23959023,13470 -45980,COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)OC,0,0.8505998,150 -45990,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1,0,0.48345804,3553 -46002,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)CC1,0,0.20844328,15633 -46011,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1,0,0.40957528,5402 -46022,O=C(NCCc1cccc(F)c1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.108351864,22566 -46029,COc1ccc(OC)c(Nc2nc3nonc3nc2N2CCCC(C)C2)c1,0,0.46060827,4041 -46032,CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C,0,0.34277436,7724 -46056,Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1,0,0.23795946,13590 -46064,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,0,0.4735125,3746 -46100,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\C=C/c1ccco1,0,0.27670348,11024 -46126,Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n[nH]2)s1,1,0.7346229,585 -46127,C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OC,0,0.27064565,11376 -46130,COc1ccccc1C(=O)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.5276781,2743 -46136,CCOC(=O)C(=O)Nc1ccccc1C#N,0,0.26843867,11526 -46166,O=C(NC(CO)Cc1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0,0.20179196,16177 -46187,Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.5031539,3181 -46188,CCN(CC)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.21759027,14990 -46205,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccccc1,0,0.16190816,19204 -46215,CCCCCCCc1nn2c(=O)cc(O)nc2s1,0,0.2694394,11454 -46217,COC(=O)c1cn(NC(=O)Cc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.19779612,16488 -46233,O=c1c(Cl)c(Nc2cccc(Cl)c2)cnn1-c1nc2ccccc2s1,0,0.70235324,780 -46236,COC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.25364468,12476 -46241,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1,0,0.19992432,16315 -46244,CCCCOC(=O)C1CN(c2ccccc2)N=C1C(=O)OCC,0,0.14790972,20207 -46257,COc1ccc(/C=C/c2cc(=O)c3ccc(OC)cc3o2)cc1,0,0.7291965,617 -46280,O=C1C(Oc2ccccc2)C(c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1,0,0.20441589,15978 -46286,Cc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1,0,0.5405567,2540 -46291,Cc1cccc(C)c1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.35720858,7153 -46296,Cc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1,0,0.41173255,5333 -46312,O=C1/C(=C/c2ccco2)Cc2ccccc21,0,0.68323517,926 -46314,CC(C)CC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.1324225,21291 -46326,COc1cccc(C2SCC(=O)N2c2ccc(C)cc2)c1OC,0,0.45741776,4107 -46329,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21,1,0.8824261,89 -46348,C/C(=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1,0,0.191157,16997 -46354,CC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)(F)F)C1,0,0.35910127,7083 -46361,CCn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.3669563,6782 -46399,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21,0,0.20135134,16210 -46404,CCOC(=O)C1(CC/C(C)=N\NC(N)=O)CC(C)(C)OC1=O,0,0.18105395,17757 -46406,CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)(C)OC1=O,0,0.1810728,17756 -46407,COc1ccc(-c2cnnc(N/N=C/c3ccc(OC)c(OC)c3)n2)cc1,0,0.7593072,438 -46418,Cc1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1,1,0.5814982,1972 -46432,CCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c1ccccc1F,0,0.2987589,9785 -46436,CC(NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.13859995,20860 -46455,CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OC,0,0.17096423,18519 -46457,O=C(Oc1c(Br)cc([N+](=O)[O-])cc1Br)c1cccnc1,0,0.5278102,2742 -46471,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.5092689,3060 -46478,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccs2)c1,0,0.32848632,8313 -46560,COc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1,0,0.43848732,4584 -46564,COc1ccc(CC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1OC,0,0.46409863,3960 -46581,COC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1,0,0.15854718,19457 -46582,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.40124497,5664 -46616,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.4337661,4695 -46684,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1,0,0.21630274,15075 -46691,COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1,0,0.25364578,12475 -46694,CCC(Sc1ncccc1C(=O)Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1OC,0,0.37283415,6558 -46696,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.12856005,21497 -46708,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)CSc1ccccn1,0,0.44082338,4518 -46710,Cc1ccc(-c2c(C(=O)NCc3ccc(F)cc3)oc(=O)c3ccccc23)cc1,0,0.58425945,1934 -46716,CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(F)cc1,0,0.39622554,5799 -46727,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccnc1,0,0.18073119,17789 -46742,O=C(CCSCc1cccc(Cl)c1)NC1CCCC1,0,0.22479479,14490 -46748,O=C(CCSCc1ccc(Cl)cc1)NC1CCCC1,0,0.19800775,16468 -46759,Cc1c(N=Cc2cc(Br)cc(Br)c2O)cccc1C(=O)O,0,0.609365,1618 -46771,Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C)c4ccccc34)CC2)cc1,0,0.5567551,2304 -46774,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)nc1,0,0.37660992,6420 -46797,CCOC(=O)CC(NC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.2700738,11414 -46816,CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1OC,0,0.526448,2765 -46819,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OCC)cc2)c1C,0,0.40915105,5416 -46822,O=C(NCCN1CCOCC1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12,0,0.47417435,3735 -46825,COCCCN(C(=S)Nc1cc(Cl)cc(Cl)c1)C(C)c1ccncc1,0,0.24465099,13134 -46843,O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.32454008,8511 -46868,Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)c(C)c1,0,0.19598731,16628 -46877,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c1,0,0.3610754,7007 -46881,CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.2913276,10188 -46899,Cc1ccc(C)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1,0,0.7824883,353 -46906,COc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,0,0.37325788,6542 -46908,O=C1Nc2ccccc2Oc2cc([N+](=O)[O-])cc(Oc3ccccc3)c21,0,0.53041166,2698 -46909,COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,0,0.41172642,5334 -46923,CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13733424,20953 -46928,COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccn1,0,0.3169418,8883 -46943,COc1cc(/C=N/NC(=O)CC2(C)OCCCO2)ccc1OCc1ccc(Cl)cc1Cl,0,0.39440322,5869 -46944,COc1cccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.24764428,12907 -46950,Cn1c(CC(=O)NCCO)c(Sc2ccccc2)c2ccccc21,0,0.2044142,15979 -46952,CCN(Cc1ccccc1)C(=O)CN1C(=S)NC(C)(C)CC1C,0,0.1058748,22691 -46953,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,0,0.11284924,22379 -46978,Cc1cc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)ccc1Cl,0,0.3086531,9261 -46980,COC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.1730398,18353 -46991,CCOC(=O)c1c(C)n(C)c2cc(-c3ccc(F)cc3)c(O)cc12,0,0.5611796,2241 -46994,CCOC(=O)c1ccccc1NC(=S)N1CCC(C)CC1,0,0.17890407,17909 -46999,O=C(CCSCc1ccc(Cl)cc1)NCCc1ccccc1,0,0.11630292,22192 -47004,CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21,0,0.5121389,2997 -47009,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)cc1OC,0,0.57804114,2017 -47013,Cc1cc(C)n(CC(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.3810038,6291 -47019,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Cl)cc2)n2nc(C(=O)OC(C)C)nc2N1,0,0.26304168,11892 -47021,CCOC(=O)C1CCCN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc23)C1,0,0.3177473,8851 -47023,C=CCOc1ccc(C=Nc2ccc(Cl)cc2)c(O)c1,0,0.5956969,1797 -47036,CCOCCCNCc1c(Cl)cccc1Cl,0,0.26073244,12036 -47037,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)cc2)c1C,0,0.39697105,5779 -47095,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1,0,0.3150455,8984 -47102,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nc(C)cc1C,0,0.5139319,2957 -47103,COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])c(OC)c1,0,0.24320497,13220 -47120,CCc1ccccc1NC(=O)Cc1ccc(-n2cccc2)cc1,0,0.35056826,7397 -47131,COc1ccc(NC(=S)N(CCCN2CCCCC2)Cc2cccs2)cc1,0,0.25586367,12348 -47135,CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.9711981,6 -47139,O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(Br)cc1,0,0.19468153,16715 -47153,CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.6549856,1151 -47165,Cn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCCCC4)n3)n2C)n(C)c1=O,0,0.131406,21337 -47198,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.23208193,13998 -47204,Cc1ccccc1C(=O)OC1OC(=O)C(Cl)=C1N1CCOCC1,0,0.3217802,8648 -47210,CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21,1,0.8312404,186 -47223,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccccc1O,1,0.67471427,996 -47229,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.19506261,16695 -47244,CCOc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C,0,0.2595967,12122 -47273,O=C1CNC(=O)/C1=C\c1ccc(O)cc1,0,0.42111084,5049 -47277,COc1ccc(N(C(=O)COc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.58367366,1944 -47301,CN(CC(=O)NC1CCCc2ccccc21)S(=O)(=O)c1cccs1,0,0.24958512,12766 -47311,CCOC(=O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(C)cc1,0,0.2526077,12536 -47320,CCc1ccccc1NC(=S)NCc1cccn1C,0,0.33938035,7854 -47321,Cc1ccc(Oc2c(F)c(F)nc(N3CCCC3)c2F)cc1,0,0.4116654,5340 -47333,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1Cl,0,0.21793877,14965 -47355,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1,0,0.65306073,1164 -47360,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccs1,0,0.47855374,3647 -47368,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1,0,0.7103274,728 -47395,COC(=O)N/N=C/c1cn(CC(C)COc2ccccc2)c2ccccc12,0,0.63958657,1288 -47398,O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.36136574,6994 -47402,CC1(C(=O)C2=NNCC2c2ccccc2)CO1,0,0.20276846,16117 -47404,Cc1nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c(C)c1C,1,0.8251495,200 -47409,COc1cc(C(=O)O/N=C2/C=C(C)C(=O)C=C2C)cc(OC)c1OC,0,0.8129189,247 -47419,CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.5370425,2590 -47437,c1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.331761,8181 -47458,CC(C)(C)c1ccc(C(=O)Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1,0,0.6093381,1620 -47471,COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1,0,0.66883355,1049 -47477,COCCn1c(-c2ccccc2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.4709103,3801 -47480,CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,0,0.4647149,3950 -47481,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1,0,0.46480992,3947 -47506,CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)CC1C(=O)OC,0,0.27053022,11384 -47513,C=CC(=O)NCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.38593167,6141 -47551,N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1cccnc1,0,0.28446206,10542 -47555,CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1,0,0.8852935,85 -47562,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C,0,0.24367024,13191 -47573,CC(C)(C)c1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.24560753,13059 -47579,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1,0,0.31987718,8741 -47593,CCSc1nc(-c2cccnc2)ccc1C#N,0,0.43576908,4642 -47605,CC1CC(=O)C(C2c3ccccc3CCN2C(=O)CCl)C(=O)C1,0,0.76166654,427 -47614,N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N,0,0.76871735,401 -47641,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC,0,0.84514976,160 -47649,Cc1ccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.63329244,1350 -47655,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2)cc1OC,0,0.48257062,3577 -47662,CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,1,0.7925182,314 -47667,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1,0,0.5783793,2013 -47678,CCOc1ccc(N=c2cc(-c3ccc(OC)cc3)oc3ccccc23)cc1,0,0.50902617,3064 -47688,Nc1nc(Nc2ccccc2)nc(NCc2ccco2)c1[N+](=O)[O-],0,0.58604693,1918 -47690,CNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.33606488,8006 -47694,CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1,0,0.3819087,6261 -47703,C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/c1nccs1,0,0.62240356,1469 -47716,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.5083013,3078 -47729,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1CSc1ccccn1,0,0.42037836,5071 -47735,CCC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1,0,0.34940454,7432 -47764,CC(C)OP(=O)(OC(C)C)C(O)c1ccc(Br)cc1,0,0.1725369,18393 -47772,Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccs3)S2)c1,0,0.7419762,535 -47778,CC(C)(C)OC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O,0,0.8912802,73 -47783,Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1,0,0.26599714,11700 -47829,Cc1c(C(=O)N2c3ccccc3Sc3ccccc32)cccc1[N+](=O)[O-],0,0.49264342,3365 -47832,O=C(Cc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.42260215,5004 -47851,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.5428244,2508 -47902,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccccc1,0,0.6230581,1464 -47903,CC(/C=C/c1ccccc1)=N\NC(=O)CSc1ccccn1,0,0.4322393,4729 -47911,COc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.29315802,10088 -47935,Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(Br)cc1,0,0.5425542,2511 -47936,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1[N+](=O)[O-],0,0.39035475,5999 -47939,CC(=O)N1N=C(c2ccccc2)CC1c1cn(C)c2ccccc12,0,0.61904424,1509 -47943,COc1ccc(/C=N/NC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.5252312,2798 -47967,CCCCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.18513553,17441 -47969,COc1ccc(Br)cc1/C=N/NC(=O)C(c1ccncc1)N1CCOCC1,0,0.3599418,7052 -47977,CCCCOP(=O)(OCCCC)C(O)c1ccc(Br)cc1,0,0.34876403,7467 -48015,Cc1c(CC=C(Cl)Cl)c(=O)[nH]c2c(C)cccc12,0,0.5266365,2761 -48027,Cc1c(/C=N\NC(=O)C2COc3ccc(C(C)(C)C)cc3O2)c2ccccc2n1C,0,0.73012275,614 -48043,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1,1,0.6504141,1195 -48048,C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,0,0.49671358,3287 -48101,Cc1cc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C,0,0.68014175,951 -48106,O=C(CC1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1)c1ccc(Br)cc1,0,0.39855444,5736 -48133,Cc1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1,0,0.49466312,3329 -48138,O=C(O)CCCCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O,0,0.11543302,22234 -48172,Cc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1,0,0.5139728,2954 -48176,O=C(O)CNC(=S)N(Cc1cccs1)C1CCCCC1,0,0.21538858,15127 -48184,CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCc4ccccc43)c(=O)c2c1,0,0.4954465,3308 -48185,CCc1cccc(C)c1NC(=S)N1CCCC1C(=O)O,0,0.18582423,17395 -48191,CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,0,0.14389849,20478 -48198,Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1,0,0.60824984,1632 -48203,Cc1cc(N/N=C/c2cccc(Cl)c2)nc(NCc2ccccc2)n1,0,0.69989675,804 -48215,COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O,0,0.44832274,4319 -48224,CC(/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S)=C\c1ccco1,0,0.41435745,5256 -48225,O=S(=O)(NCCC(c1ccc(F)cc1)c1ccco1)c1ccccc1,0,0.22907616,14205 -48230,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1Cl,0,0.3396221,7844 -48233,N/C(=C/C(=O)c1ccccc1O)C(F)(F)F,0,0.64121306,1276 -48252,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1Cl,0,0.3489581,7462 -48256,Oc1ccccc1N=Cc1sc2ccccc2c1Cl,0,0.794445,302 -48264,Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1,0,0.8257393,198 -48266,COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1,0,0.823008,213 -48280,COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC,0,0.44221807,4487 -48315,CCOC(=O)Cc1csc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)n1,0,0.608773,1627 -48323,Cc1ccc(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)cc1,0,0.868354,111 -48329,O=C(O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.12363566,21804 -48335,CC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.6282373,1413 -48337,O=C(NNC(=O)C1CC1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.28253204,10666 -48350,O=P(Nc1cccnc1)(Oc1ccccc1Cl)Oc1ccccc1Cl,0,0.45492858,4162 -48378,C=CCOC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1,0,0.3123119,9099 -48388,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1,0,0.20667024,15783 -48409,O=C(NCCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.3351432,8044 -48422,c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.66341585,1083 -48429,CC(=O)Nc1sc(N/N=C\c2ccccc2)nc1-c1cccs1,0,0.7171952,681 -48447,O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.27666008,11027 -48462,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O,0,0.75545985,462 -48463,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O,0,0.75545985,463 -48474,CCC(=NCCC(c1ccccc1)c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.24286774,13243 -48485,CC(C)NC(=O)C1(c2ccccc2)CC1(Cl)Cl,0,0.25111943,12647 -48500,COc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1,0,0.4479931,4333 -48501,COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1,0,0.4475068,4341 -48507,O=C(CSc1nc2ncc(Br)cc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.20780568,15685 -48523,CCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F,0,0.17340025,18320 -48533,CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.6857623,911 -48534,CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.24078813,13388 -48535,Cc1ccc(-n2ncc3c(NNC(=O)Cc4ccccc4)ncnc32)cc1,0,0.47679082,3690 -48562,CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.5680488,2148 -48625,Cc1cccc(/C=N/NC(=O)Cn2nccc2C)n1,0,0.37948093,6338 -48627,CCN1C(=O)/C(=C2/C(=O)N3c4c(cc(OC(C)=O)cc42)C(C)=CC3(C)C)SC1=S,0,0.5267917,2757 -48636,CCC(C)c1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.23259056,13968 -48638,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCc1cccnc1,0,0.11461009,22281 -48651,N#CC(C#N)=Cc1cc2ccccc2nc1N1CCCCC1,0,0.5720198,2093 -48706,CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3)n2)cc1,0,0.33831877,7909 -48720,Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.3815878,6271 -48725,Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)nc3ccccc3c2=O)cc1,0,0.46911955,3838 -48729,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnccn1,0,0.3991787,5718 -48741,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@@H]32)cc1,0,0.3609206,7014 -48753,Cc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.4849126,3526 -48758,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.46595436,3907 -48779,COc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc1OC,0,0.1921852,16919 -48793,NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.31308788,9076 -48819,CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,0,0.4840651,3539 -48820,CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.81992704,224 -48836,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)cc2)c1,0,0.33468747,8069 -48841,O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1,0,0.49440795,3333 -48860,CCc1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2cccs2)cc1,1,0.8853268,84 -48871,COc1ccc(/C=C(\C#N)C(=O)Nc2cccnc2)cc1,0,0.5363266,2597 -48874,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)o1,0,0.7557951,461 -48880,Clc1ccc(-c2csc3ncnc(Cl)c23)cc1,1,0.6398163,1286 -48906,Cc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.38397014,6196 -48907,COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.37735018,6399 -48942,CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,0,0.63228476,1361 -48946,O=C1CC(c2ccc(F)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21,0,0.41180003,5331 -48952,CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(N2CCOCC2)cc1,0,0.69961613,807 -48955,CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1,0,0.4392275,4558 -48957,Cc1ccc(/C=N/NC(=O)c2cccs2)o1,0,0.5339733,2638 -48975,O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccs1,0,0.591127,1859 -48978,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)s1,1,0.32213828,8630 -48982,N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(Cl)cc2)cs1,0,0.79878646,288 -49003,O=C(NCc1ccncc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.15011379,20045 -49010,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1,0,0.28560424,10471 -49011,CCOC(=O)C1(C)C=C(Nc2ccc(OCC)cc2)C(=O)N1c1ccccc1,0,0.38574654,6145 -49040,COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1OC,0,0.27141187,11339 -49095,COc1cc(-c2n[nH]c(=S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC,0,0.63206285,1364 -49104,CC1=[N+](C)N(c2ccccc2)C(=O)C1N=Cc1ccc(Cl)cc1,0,0.48606202,3500 -49169,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21,1,0.4558499,4139 -49175,CN(C)c1oc(/C=C/c2ccccc2)nc1C#N,1,0.7062839,754 -49192,COc1ccccc1/C=N/NC(=O)CCn1cnc2ccccc21,0,0.6973865,823 -49194,Cc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1,0,0.33190823,8176 -49197,COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1,1,0.737961,563 -49203,O=C(N/N=C/c1ccco1)c1cccs1,0,0.50976855,3053 -49218,COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1OC,0,0.43533325,4656 -49228,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.24354032,13200 -49230,Cc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.6513797,1187 -49270,COc1ccc(CCn2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1OC,0,0.71666265,685 -49274,Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.33186445,8177 -49284,CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C(C)CC)cc3)C2=O)cc1,1,0.361354,6997 -49290,CN(C)CCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.76429635,418 -49299,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.3060052,9402 -49304,COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC,0,0.70598173,759 -49308,Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C1=O,0,0.53910446,2558 -49313,S=c1[nH]nc(-c2cccnc2)n1/N=C/C=C/c1ccccc1,0,0.23042509,14116 -49319,O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)C(c1ccccc1)c1ccccc1,0,0.20577975,15857 -49333,CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)cc1,1,0.8052796,270 -49336,Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1,0,0.6986066,816 -49339,O=C(/C=C/c1ccco1)N/C(=C\c1ccccc1)C(=O)NCCc1nc2ccccc2[nH]1,0,0.3003172,9704 -49340,C/C(CC1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,0,0.34506696,7627 -49342,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.11064739,22468 -49364,COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)c1,0,0.6987154,814 -49368,COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1,0,0.28776243,10368 -49369,COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c2ccc(C)c4C)N2CCC[C@@H]32)sc(C)c1C,0,0.40805155,5457 -49372,Cc1nccn1CC(=O)N/N=C/c1cccc(O)c1,0,0.28054857,10799 -49376,O=C(O)c1cccnc1Cl,0,0.08478618,23511 -49381,C#CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21,0,0.7449452,514 -49398,COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1,0,0.60523885,1678 -49404,CCCC(C)C1(CC)C(=O)NC(=O)N=C1N,0,0.24998811,12732 -49407,CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1,0,0.6520354,1179 -49414,COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)ccc1O,0,0.5922666,1843 -49432,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.17770314,17999 -49433,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)c(C)c1,0,0.22356191,14583 -49452,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.18409538,17517 -49453,Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.22707598,14349 -49494,O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccccc1,0,0.4468524,4356 -49501,CN(C)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.74380964,522 -49507,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1,0,0.3697068,6686 -49510,CSc1nnc(C)c(=O)n1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.21859583,14932 -49516,CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.14185454,20625 -49531,O=c1[nH]c2ccccc2s1,0,0.32609838,8427 -49534,Cc1cc2cc(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(=O)[nH]c2cc1C,0,0.61917907,1508 -49543,Cc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1,0,0.26063177,12045 -49544,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1,0,0.7940308,306 -49573,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC1=CCCCC1,0,0.1096361,22509 -49580,Cc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1,0,0.6441764,1252 -49597,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.21976216,14851 -49599,Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3O)[nH][nH]c2=O)cc1,1,0.46746942,3871 -49622,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)CC1,0,0.3714108,6636 -49625,CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1,0,0.33932588,7857 -49628,Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C,0,0.3258199,8438 -49664,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1,0,0.3195111,8755 -49668,COc1ccc(/C=N/S(=O)(=O)CCc2ccccc2)c(OC)c1,0,0.36484092,6857 -49674,O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2,0,0.41893226,5116 -49704,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1,0,0.26392883,11834 -49710,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccccc1,0,0.14376727,20489 -49731,C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1,1,0.7844177,346 -49734,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1c(Cl)cccc1Cl,0,0.38052768,6306 -49771,C=CCn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.6537718,1162 -49780,CC(=O)Nc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1,0,0.7591075,440 -49783,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1,0,0.31875905,8798 -49787,CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C(=O)OCC)c1C,0,0.33239567,8153 -49790,Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1,0,0.61823034,1521 -49815,Cc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.24409683,13168 -49829,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.9422632,26 -49832,O=C(c1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.22855474,14244 -49834,O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.3740542,6509 -49836,CCc1cccc(C)c1NC(=S)NCC(c1cccnc1)N1CCOCC1,0,0.24625929,13010 -49839,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)N1CCCc2ccccc21,0,0.15284592,19854 -49849,COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)c(OC)c1,0,0.06840957,23900 -49858,CC(NC(=O)C1(c2cccs2)CCOCC1)c1ccccc1,0,0.2528463,12524 -49860,CCCC(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.17579523,18123 -49878,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1,0,0.14389025,20481 -49893,COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1,0,0.5220343,2845 -49904,COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1,0,0.6814333,936 -49909,CCOC(=O)c1c(NC(=O)CSc2cn(CC)c3ccccc23)sc2c1CCC2,0,0.42457575,4940 -49929,Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1,0,0.3894199,6026 -49930,CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc2cc1O,1,0.88090926,93 -49932,COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)cc(OC)c1O,0,0.63970697,1287 -49939,CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1,0,0.38912937,6035 -49953,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1C(=O)c1cccs1,0,0.34879744,7466 -49984,Cc1c(Cl)cccc1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.18669012,17339 -50000,COc1ccccc1-c1nnc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)o1,0,0.28325284,10617 -50017,CC(C)(C)NC(=S)NNC(=O)c1ccccc1Cl,0,0.36490002,6854 -50037,COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.7501876,487 -50086,Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)(F)F)cc3)ccc2[nH]1,0,0.5845091,1927 -50101,COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1,0,0.6473387,1223 -50117,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2,0,0.3591858,7079 -50157,Cc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1,0,0.20879969,15606 -50170,CCC1SC(CC)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.1358927,21055 -50199,CC(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.11072021,22462 -50212,CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1,0,0.63123363,1367 -50268,Cc1ccc(/C=N/NC(=O)CNC(=O)Cc2ccccc2)o1,0,0.31063554,9164 -50281,Cc1cccc(-c2nsc(SCC(=O)c3ccc(Cl)cc3)n2)c1,0,0.49466932,3328 -50292,O=c1c2ccccc2n2c(-c3ccc(C(F)(F)F)cc3)nnc2n1Cc1ccccc1,0,0.5116335,3006 -50293,Cc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1,0,0.4577973,4101 -50296,COc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1,0,0.5271835,2750 -50327,CCN(CC)c1ccc(C=C(c2nnnn2-c2ccc(C)cc2)c2nnnn2-c2ccc(C)cc2)cc1,0,0.468244,3855 -50350,CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.41602254,5193 -50365,O=C(NCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.15032282,20033 -50377,COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1OC,0,0.26579678,11717 -50386,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.16356704,19064 -50399,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2649108,11764 -50400,Cc1c(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.10250332,22827 -50415,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.10800853,22586 -50427,Cc1cc(C)cc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1,0,0.30163783,9638 -50439,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2cccc(Cl)c2)CC1,0,0.48287228,3569 -50444,COc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)c(OC)c1,0,0.6571001,1134 -50458,Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1,0,0.32744977,8362 -50459,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1,0,0.26953846,11448 -50473,O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)CC1,0,0.28166214,10726 -50548,Fc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.1901247,17065 -50556,O=C(Nc1nnc(-c2ccccn2)o1)c1ccc(Br)cc1,0,0.46004158,4054 -50563,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2,0,0.26606923,11696 -50588,CCOC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2,0,0.367859,6749 -50618,Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCOCC2)cc1,0,0.13209166,21303 -50625,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1,0,0.09983725,22946 -50626,Cc1nc(C)c(CCNC(=O)c2ccccc2Br)s1,0,0.36493966,6851 -50649,Cc1nc(C)c(CCNC(=O)c2ccccc2)s1,0,0.31144372,9128 -50660,Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3)cc2s1,0,0.7232932,643 -50682,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,0,0.15461662,19713 -50694,Cc1ccc(C)c(NC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.17834093,17956 -50712,COc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.28899145,10300 -50743,COc1ccccc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1,0,0.61890996,1513 -50755,CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1,0,0.58853084,1893 -50760,COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccccc1Cl,0,0.3832706,6216 -50761,C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.111221656,22446 -50763,O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1CCCO,0,0.23488955,13811 -50788,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1,0,0.66450495,1073 -50796,O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccs1,0,0.45967796,4064 -50803,CCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,0,0.31412175,9033 -50821,CC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.2948375,9997 -50822,CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C,0,0.5028193,3188 -50827,Cc1cc(SCC(=O)NCCC2=CCCCC2)nc2c(C)cccc12,0,0.22694275,14354 -50843,CC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.29956856,9741 -50853,COCC(C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.23603913,13723 -50866,N#CCCn1nc(-c2ccc(Cl)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F,0,0.47045344,3808 -50869,CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1,0,0.08681066,23443 -50881,CCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl,0,0.62783766,1420 -50895,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1,0,0.42852795,4839 -50898,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1C,0,0.12070483,21964 -50899,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc(C)c1C,0,0.27375805,11202 -50900,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1Cl,0,0.49275407,3362 -50907,Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1,0,0.41289318,5291 -50940,Cn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.33458516,8081 -50958,COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3c(C)c(C)ccc13)CC2,0,0.42063332,5064 -50964,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCC1,0,0.13719644,20959 -50997,O=C(N=C1c2ccccc2CN1c1ccc(F)cc1)c1ccc(Cl)nc1,0,0.52833617,2729 -51022,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1OC,0,0.0764252,23728 -51025,COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1,0,0.31827673,8825 -51043,CCc1cccc(CC)c1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1,0,0.25235707,12554 -51047,O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1Br,0,0.4036871,5594 -51073,Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1,0,0.7415848,538 -51087,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1,0,0.470747,3805 -51089,COc1ccc(NCC(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1,0,0.6549759,1152 -51097,CC(C)c1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.14624308,20306 -51110,CC(OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cn1,0,0.13858916,20862 -51118,COc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,1,0.7415234,540 -51137,COc1cc(C)c(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1C(C)C,0,0.5411257,2530 -51146,Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,0,0.6329454,1353 -51153,CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C,0,0.48877388,3441 -51170,N#CCCNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21,0,0.2493947,12774 -51225,Cc1cccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C,0,0.24528082,13083 -51238,COc1ccc(N2CCN(c3ncccc3C#N)CC2)cc1,0,0.31514773,8977 -51243,Cc1ccc(Cl)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.26871184,11509 -51248,Nc1[nH]c(N=Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc12,0,0.74265546,525 -51250,COc1ccccc1N1C(C)=CC(=C(C#N)c2nc3ccccc3s2)C=C1C,1,0.78297883,351 -51267,CCN(CC)c1ccc(/C=C2\CCC(/C=N/NC(=O)c3ccc(=O)n(C)c3)=C2N2CCOCC2)cc1,0,0.6091255,1622 -51295,COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1,0,0.24957226,12767 -51307,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.10790945,22596 -51357,CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc21,0,0.54205394,2518 -51360,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.2286516,14235 -51362,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1F,0,0.13711366,20967 -51390,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C,0,0.5698586,2122 -51397,Cc1ccc(C(=O)Nc2ncc(Cc3ccc(SC(F)F)cc3)s2)cc1,1,0.56235486,2225 -51443,Cc1ccccc1N=C1N=C(N)c2ccccc21,0,0.6719651,1023 -51470,Cc1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1Cl,0,0.22013907,14812 -51472,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(O)c1,0,0.2829646,10639 -51487,COc1ccc(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1,0,0.382474,6242 -51528,CC(C)c1ccc(NC(=O)COC(=O)COc2ccccc2)cc1,0,0.13165277,21322 -51531,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09181166,23264 -51538,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1,0,0.55354565,2343 -51541,COC(=O)C/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.10660501,22656 -51545,O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.21016702,15494 -51552,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(Cl)nc1,0,0.29605117,9921 -51564,CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC,0,0.43693534,4615 -51565,NC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1,0,0.19644618,16595 -51579,O=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1cc2c(s1)CCCC2,0,0.54116404,2528 -51625,CC(C)(C)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.16010867,19341 -51646,CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1,1,0.33434036,8094 -51650,COc1ccc(-c2csc3ncnc(Oc4cccc(NC(C)=O)c4)c23)cc1,0,0.62363714,1456 -51684,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1O,0,0.45919967,4075 -51696,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(Cl)cc1,0,0.40177912,5645 -51699,Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.15375316,19785 -51712,Cc1cccn2cc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)nc12,0,0.36873215,6719 -51713,CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.18925926,17141 -51716,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)Cn2cnc3ccccc32)ccc1C,0,0.21622428,15082 -51722,CC1(C)C2CC=C(/C=N/NC(=O)c3ccccc3O)C1C2,0,0.71447635,698 -51736,CCC1CCCCN1CC(=O)c1ccc(OC(F)F)cc1,0,0.2903424,10237 -51743,CC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1,0,0.0937866,23188 -51755,CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cccc(Br)c2)c1,0,0.38909468,6036 -51783,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.058882836,24026 -51838,Cc1ccsc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.35523847,7224 -51839,COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC,0,0.6923319,856 -51843,CCn1c(-c2ccccc2)csc1=Nc1ccc(S(=O)(=O)O)cc1,0,0.59678024,1777 -51850,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C,0,0.52360284,2824 -51851,COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)c1,0,0.35396913,7276 -51852,COc1ccc(/C=N/OCC(=O)NCc2cccs2)c(OC)c1,0,0.33517373,8040 -51857,Cc1nc(SCC(=O)NC(=O)NCCC(C)C)c2c(-c3cccs3)csc2n1,0,0.18482885,17464 -51900,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl)NCC(F)(F)F,0,0.24581505,13042 -51918,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(F)cc(F)c1,0,0.32907555,8295 -51956,O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.47954595,3626 -51981,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)no1,0,0.5341394,2632 -51987,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2,0,0.6394815,1290 -52006,O=C(N/N=C/c1ccccc1)c1c(O)c2ccccc2[nH]c1=O,0,0.79469514,301 -52031,O=C(O)C1CC=CCC1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.22140725,14720 -52039,COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24917908,12800 -52052,O=C(O)c1ccc(N2C(=O)CC(SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1,0,0.13749005,20943 -52061,Cc1[nH]c2ccccc2c1N=Nc1ccccc1C(=O)O,0,0.38616514,6131 -52075,Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1,0,0.38953364,6025 -52087,Cn1cc(C(=O)NCc2ccccc2F)cn1,0,0.1309526,21362 -52097,COc1ccc(C(=O)NNC(=O)C(C)NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,0,0.25056097,12683 -52105,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1,0,0.79915357,284 -52118,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.4505791,4267 -52149,CC(=O)c1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1,0,0.5405601,2539 -52157,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)CC)c2c1,0,0.13664788,21002 -52174,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.22722074,14341 -52182,CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Br)cc21,0,0.59256566,1841 -52206,COc1ccc(/C=N/NC(=O)COc2cc(C)cc(C)c2)cc1COC(C)=O,0,0.4770891,3683 -52226,CN(C(=O)c1cc(-n2cnnc2)ccc1Cl)c1ccccc1,0,0.36689347,6786 -52227,Clc1ccc(CNCc2cccs2)cc1Cl,0,0.31820306,8829 -52235,COc1c(Br)cc(C(N)=O)cc1OCc1ccccc1,0,0.26342478,11864 -52240,CCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O,0,0.13909984,20828 -52273,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl,0,0.7193945,666 -52287,COc1cc2c(cc1OC)CC(=O)N(C)CC2,0,0.41838086,5128 -52291,NC(=S)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,1,0.24135211,13352 -52302,CCc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.32088718,8697 -52320,Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.23683621,13673 -52330,CCCCN(C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(NC(C)=O)ccc3n2C)cc1,0,0.449614,4294 -52344,CNC(=S)N=Nc1c(O)[nH]c2ccccc12,0,0.38528273,6160 -52354,CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1,0,0.44659898,4362 -52382,N#Cc1cnc2ncnn2c1-c1ccccc1,0,0.3747297,6485 -52398,COc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.09780446,23016 -52416,COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N,0,0.60283184,1708 -52422,CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1,0,0.31163988,9123 -52425,CCCCNC(=S)N(C)/N=C/c1c(C)[nH]c2ccccc12,0,0.31837222,8819 -52438,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1C,0,0.21009383,15501 -52443,CC1(C)SC(=Nc2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O,0,0.49072242,3410 -52450,CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1S(C)(=O)=O,0,0.26008672,12076 -52471,CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.31518406,8976 -52486,CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.16764724,18776 -52509,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3)cc2)cc1,0,0.55390537,2338 -52523,COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccc(F)cc4)cs3)nc2c1,0,0.48780695,3467 -52526,COc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.26854885,11518 -52534,O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1cccc(F)c1,0,0.09019746,23323 -52536,COc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1Cl,0,0.07136126,23840 -52537,COc1ccc(Cn2c(O)c(C=Nc3ccc(C)cc3)c3ccccc3c2=O)cc1,0,0.7370288,566 -52556,CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.15722696,19545 -52557,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.046321236,24107 -52566,CC1CCCC/C1=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.3705599,6665 -52586,Cc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1,0,0.58741707,1904 -52587,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccccc2)OC1=O,0,0.6074095,1650 -52597,Nc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.14031136,20746 -52618,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.15154609,19956 -52619,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12,0,0.17435558,18232 -52628,Cc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.29707578,9879 -52635,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.43928838,4557 -52654,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)o1,0,0.11481792,22267 -52656,CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1,0,0.08403551,23526 -52662,O=C(O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12,0,0.38610134,6133 -52678,O=C1NCCCC1C(=O)N/N=C/c1cccc(O)c1,0,0.19976547,16329 -52692,Nc1nonc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.46687722,3885 -52719,O=C(N/N=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.75887525,441 -52798,C[C@@H]1C(=O)O[C@@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O,0,0.65262985,1169 -52824,COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O,0,0.8366379,176 -52840,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)cc1OC,0,0.6062051,1662 -52843,COc1ccc(OCc2nc3c4cc(OC)c(OC)cc4nc(=S)n3[nH]2)cc1,0,0.45911834,4077 -52852,COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O,1,0.8722794,106 -52870,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1,0,0.20963344,15543 -52902,CC(C)c1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1,0,0.39303917,5908 -52935,COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21,0,0.15122767,19980 -52948,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1C,1,0.21285701,15306 -52951,O=P(Nc1cccnc1)(Oc1ccccc1)Oc1ccccc1,0,0.3696238,6691 -52981,Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C=O,0,0.6718132,1027 -52999,CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.2620603,11954 -53005,CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S,0,0.44215813,4488 -53009,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16938572,18646 -53027,COCCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12,0,0.56290907,2220 -53046,Oc1ccccc1CN(Cc1ccco1)CC(O)COCc1ccc(Cl)cc1,0,0.54754436,2437 -53048,COC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.15509824,19694 -53053,CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2ccc(F)cc2)CC1,0,0.19764385,16503 -53058,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl,1,0.3083889,9278 -53060,COc1ccc(C2C(C#N)=C(N)Nc3nc4ccccc4n32)cc1,0,0.24681532,12968 -53066,O=C(N/N=C/c1ccccc1Cl)c1n[nH]c2c1CCCC2,0,0.7049206,765 -53079,O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)NCc1ccccc1,0,0.21624029,15079 -53090,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)c(Br)c1,0,0.153314,19821 -53092,Cc1c(/C=N\NC(=O)c2cccc(F)c2)cnn1C,0,0.50559324,3126 -53096,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2n1,0,0.2861474,10442 -53154,COc1ccc2oc(=O)c(/C(C)=N/NC(=O)c3ccncc3)cc2c1,0,0.5880923,1897 -53163,O=C(c1ccc(CSc2nc3ccncc3[nH]2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2394393,13482 -53176,O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O,1,0.6425533,1266 -53183,O=C(O)/C=C/C(=O)NC1CCS(=O)(=O)C1,0,0.2041728,16001 -53210,Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cccs1,0,0.33727482,7951 -53216,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccc(F)cc3s2)c1,0,0.36077702,7019 -53226,COC(=O)c1cc2occc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.44806364,4330 -53266,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2c3ccccc3CC2C)c1,0,0.50498825,3136 -53283,CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.33118153,8201 -53335,Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc12,0,0.8134,246 -53338,NNc1nc2c(Cl)ccc(Cl)c2s1,0,0.57194704,2097 -53345,Cc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.19000626,17075 -53366,COc1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1,0,0.49668968,3289 -53381,O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.42213315,5015 -53384,COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1,1,0.7827286,352 -53409,COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2C)oc1C,0,0.47979033,3622 -53415,CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccccc2Cl)N=C(N)c2ccccc21,0,0.64520156,1236 -53426,CN(C)C(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.55176455,2367 -53428,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccc([N+](=O)[O-])c1,0,0.29191327,10147 -53429,O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1,0,0.22590813,14418 -53452,Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.41857156,5122 -53456,Cc1c(-c2ccc(Br)cc2)nc2ccccn12,0,0.5154403,2929 -53465,COC(=O)[C@H]1Cc2cnoc2C[C@]1(C)C(=O)O,0,0.15828565,19483 -53473,CCn1ncc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C,0,0.56853056,2142 -53484,CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.14763278,20222 -53495,Cc1nc(NC(=S)NC(=O)c2cccs2)ccc1Br,0,0.5479676,2429 -53503,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.4314916,4751 -53526,CCOC(=O)c1c(NC(=O)C2C3C=CC(CC3)C2C(=O)O)sc(C)c1CC,0,0.12344449,21815 -53547,O=C1NC(=Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1,0,0.7020082,783 -53556,O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2ccc(F)cc12,0,0.5475438,2438 -53560,C#CCn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.5099156,3045 -53561,CNc1nc(Nc2ccc(Br)cc2)nc(N)c1[N+](=O)[O-],0,0.5139578,2956 -53568,CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1,0,0.34323952,7696 -53585,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c(C)c1,0,0.45215142,4234 -53586,COc1cccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.24365549,13192 -53598,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.17284778,18368 -53599,O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1,0,0.27120683,11352 -53605,COc1cc2c(c(OC)c1OC)CC(=O)N(C)CC2,0,0.47224048,3770 -53607,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CCCCl)cc1OC,0,0.7247924,635 -53608,CCCc1c2ccccc2nc2ccccc12,0,0.5599785,2253 -53641,Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.106325574,22670 -53648,C=CCn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21,1,0.7681602,402 -53657,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1,0,0.58933944,1879 -53668,Cc1cc(C)cc(NC(=O)c2cc(C)nn2C)c1,0,0.4047344,5565 -53689,COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1OC,0,0.4211736,5046 -53717,COc1ccc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.7015124,787 -53734,Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCN(C)CC4)o3)C(=O)NC2=S)c1C,0,0.43864095,4579 -53744,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,1,0.06363973,23976 -53752,CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1C,1,0.3124905,9095 -53755,CCCCCCSc1nsc(NC(=O)CC(C)C)n1,0,0.18254422,17626 -53756,COc1ccc(/C=N/NC(=O)C2C(=O)NCC2c2ccccc2)c(OC)c1,0,0.542177,2516 -53774,CCOC(=O)NC(=O)c1cn(CCN(C)C)c(=O)[nH]c1=O,0,0.24028525,13423 -53783,O=C(Cc1cccs1)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.25852704,12182 -53800,COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(Br)o3)n2)cc1,0,0.10005565,22938 -53824,COc1ccc2c(c1)[nH]c1c(Cl)ncnc12,0,0.46062946,4040 -53832,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(SC(F)F)cc1,0,0.29322395,10086 -53839,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1,0,0.17968518,17857 -53851,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc2ccccc12,0,0.18451424,17490 -53853,Clc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12,1,0.69772255,821 -53856,CN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,0,0.4589285,4081 -53857,CN(C)c1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,0,0.4906243,3412 -53860,CCCNC(=O)COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1,0,0.10796864,22588 -53864,COc1ccccc1-c1csc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)n1,0,0.74984133,493 -53873,CC(=O)c1cccc(S(=O)(=O)NC2CCCCCC2)c1,0,0.10518295,22722 -53877,CC(C1CC1)N(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1,0,0.32137603,8670 -53941,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.44734728,4347 -53944,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2ccccc2)c1,0,0.20278643,16116 -53948,COc1ccc(NC(=O)COc2ccc(C(=O)NC3CCCc4ccccc43)cc2OC)cc1,0,0.26639828,11667 -53980,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1,0,0.24647453,12995 -53981,CNC(=O)COc1ccc(C=O)cc1OC,0,0.24454717,13139 -53991,CC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(N)=O,0,0.29976737,9728 -53993,Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(Br)c1,0,0.5904342,1868 -54014,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1,0,0.32831988,8320 -54017,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.29273966,10108 -54040,Cc1cc(C)c(NC(=O)COc2nncc3ccccc23)c(C)c1,0,0.31887314,8792 -54063,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.48122698,3602 -54067,Fc1ccc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)cc1Cl,0,0.26539373,11743 -54088,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)c(C)n1-c1ccc(Cl)cc1,0,0.18517219,17439 -54090,COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl,0,0.7284075,623 -54109,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.32509983,8477 -54149,CCOC(=O)N1CCN(CCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1,0,0.21483234,15173 -54156,Cc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1,0,0.49138448,3393 -54167,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1,0,0.31907552,8784 -54171,O=C(CNS(=O)(=O)c1cccc(Cl)c1)OCc1csc(-c2ccccc2)n1,0,0.25306025,12509 -54217,CCC(=O)NC(NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl,0,0.4730157,3756 -54225,N/C(=N\OC(=O)CCCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.19445607,16736 -54256,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.21452777,15194 -54261,COC(=O)c1ccccc1OCCOCCOc1cccc2cccnc12,0,0.38844877,6054 -54271,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,0,0.43677273,4622 -54275,C=C(C)COc1ccc2c(CC)cc(=O)oc2c1C,0,0.23925897,13495 -54313,CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.3021472,9607 -54335,CCOC(=O)N1CCC(=NNC(=O)c2ccccc2F)CC1,0,0.20358783,16046 -54345,CN(C)c1ccc(/C=N/NC(=O)C2COc3ccccc3O2)o1,0,0.60261554,1711 -54361,Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3)cc2)c(C)c1,0,0.68944925,882 -54380,C=CCNc1nc(Cl)ncc1F,0,0.1724068,18399 -54384,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3F)ccc21,0,0.50970364,3056 -54395,CC(C)CCNC(=O)c1oc2ccccc2c1COc1ccccc1,0,0.31856185,8810 -54396,CCOc1ccc(Cl)cc1CSc1ncn[nH]1,0,0.12716106,21580 -54412,Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1,0,0.3981193,5751 -54421,COc1cc(SC)ccc1C(=O)NCCOc1ccc(F)cc1,0,0.30154458,9644 -54423,CCOC(=O)c1ccc(NC(=S)NC2CCCC2)cc1,0,0.32544133,8458 -54425,CCN(CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC)Cc1ccccc1,0,0.28633854,10431 -54434,CCNC(=O)NC(=O)C(C)On1nnc2ccc(S(=O)(=O)N(CC)CC)cc21,0,0.07442003,23773 -54441,COc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1,0,0.47157294,3787 -54450,CC(=O)Nc1ccc(N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1,0,0.39250627,5925 -54461,COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Br)o1)CC2,0,0.32746008,8360 -54468,COc1ccccc1/C=C\C=N\n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.4053785,5546 -54508,CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.2888099,10317 -54518,COc1ccc(C(=O)NNC2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC,0,0.21483727,15172 -54524,CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.22294047,14627 -54530,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.43421966,4684 -54544,COc1ccccc1/C=N/NC(=O)c1csc(C)c1C,0,0.6933811,845 -54555,COc1cc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07182091,23829 -54565,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)cc1,0,0.30937058,9231 -54575,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1,0,0.35333705,7298 -54586,CCc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1,0,0.41270113,5296 -54597,COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1,0,0.6444527,1248 -54602,CC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1,0,0.22746009,14319 -54605,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,0,0.4444694,4422 -54622,CC(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1,0,0.25536117,12369 -54639,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2OC)CC1,0,0.25627252,12312 -54646,Cc1nnc(-c2ccc(Oc3ccc(C)c(C)c3)c([N+](=O)[O-])c2)o1,0,0.5947897,1805 -54657,CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.13067363,21378 -54670,COc1ccccc1N1CCN(C(=O)/C=C/c2ccco2)CC1,0,0.1594637,19381 -54672,COC(=O)c1sc(NC(=O)C(C)c2ccccc2)nc1C,0,0.19374421,16790 -54673,CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1[N+](=O)[O-],0,0.25084606,12669 -54686,S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCOCC1,0,0.47501472,3723 -54690,CCC(=O)NC(=S)Nc1ccc(NC(=O)CC)cc1,0,0.33807057,7918 -54704,Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1,0,0.81864643,229 -54710,NC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.4039563,5585 -54749,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(Br)cc1,1,0.14650561,20290 -54755,C=CCn1c(-c2ccccc2OC)n[nH]c1=S,0,0.2443557,13151 -54765,CC1(C)CC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.15442753,19727 -54772,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,0,0.30465105,9470 -54799,O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1,0,0.41511092,5231 -54801,CCOC(=O)Nc1sc(C)c(C)c1C(=O)OCC,0,0.28835297,10338 -54803,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC2)c1,0,0.16465014,18996 -54812,CC(=O)c1ccc(OCCn2cnc3ccccc32)cc1,0,0.32110673,8684 -54819,CC1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.2119129,15360 -54820,CC(=O)c1c(OC(=O)c2ccccc2Br)ccc2c(C)cc(=O)oc12,0,0.58247805,1961 -54823,CCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1,0,0.25629264,12309 -54838,O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br,1,0.42159656,5033 -54857,O=C(CCCc1cccs1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.2773896,10977 -54886,C=CCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.3686282,6722 -54913,CCc1cccc(CC)c1C(O)c1cccnc1,0,0.3253056,8465 -54935,CCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.48082206,3609 -54936,O=C(/C=C/c1ccccc1)NCCN1CCOCC1,0,0.30984074,9205 -54954,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C,0,0.40095985,5678 -54963,CCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.5749229,2050 -54989,CC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.52142787,2850 -55000,CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.40124,5665 -55020,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.34175482,7756 -55033,CCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1,0,0.37410778,6505 -55034,CCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.28106096,10764 -55035,CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3,0,0.31463218,9008 -55039,C=CCOc1ccc2c(CC)cc(=O)oc2c1C,0,0.37718987,6402 -55050,CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1,0,0.26532313,11750 -55056,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1,0,0.22002925,14823 -55072,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1,0,0.23061432,14100 -55097,COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccccc1Cl,0,0.41024315,5388 -55102,CC(C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.20183359,16173 -55106,O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.47408757,3738 -55110,CCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.3450947,7624 -55139,C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)C(=O)NC1CCCCC1,0,0.10305614,22812 -55147,CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.45982593,4061 -55197,CCN(CC)C(=O)Oc1ccc2cc(Br)ccc2c1,0,0.34938753,7433 -55198,O=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.29764515,9850 -55205,COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2,0,0.30430695,9488 -55217,Cc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)cc1,0,0.32480618,8496 -55224,COc1ccccc1OCC(=O)NCCSCc1cccc(Cl)c1,0,0.1674108,18795 -55227,COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.09737471,23033 -55229,O=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5174634,2899 -55252,COc1cc(-c2[nH]nc3c2C(c2ccco2)C(C#N)=C(N)O3)cc(OC)c1OC,0,0.3435292,7683 -55268,CCOc1ccccc1N=C1SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1,0,0.1062095,22675 -55273,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH]c1=S,0,0.8397196,169 -55279,Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1,1,0.47148922,3788 -55285,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C(C)(C)C)C2,0,0.24057981,13408 -55287,Cc1ccc(Nc2nnc(SCC(=O)c3ccc(Br)s3)s2)c(C)c1,0,0.37970865,6330 -55292,CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(OCCC)c1,0,0.5375805,2580 -55294,COc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC,0,0.33460832,8076 -55296,C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S,0,0.5583956,2275 -55306,Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)s1,0,0.5441884,2488 -55329,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(C)c(C)c2)cc1,0,0.28378648,10580 -55331,CN(C(=S)Nc1ccc(SC(F)F)cc1)c1ccc(O)cc1,0,0.41264948,5299 -55336,O=[N+]([O-])c1cccc(N/N=C/c2cccc3ccccc23)c1,0,0.82469356,203 -55346,Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1,0,0.6789573,961 -55363,CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1,0,0.463018,3988 -55384,CCNC(=O)CC1SC(=Nc2ccc(Cl)cc2)N(CC)C1=O,0,0.17248625,18395 -55389,Cc1csc(NC(=S)Nc2cccc(Cl)c2)n1,0,0.3749631,6474 -55398,CCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.28406528,10568 -55415,Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1,0,0.5631421,2217 -55434,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.31258935,9093 -55438,COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1,0,0.33667037,7985 -55445,CCCNC(=O)/C=C/c1ccc(C(C)C)cc1,0,0.32099384,8689 -55459,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(C(F)(F)F)cc1,0,0.15415244,19757 -55461,CN(C(=O)CSCC(=O)O)C1CCCCC1,0,0.091686785,23269 -55463,COc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1,0,0.50327176,3177 -55513,CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2,0,0.1816203,17714 -55520,CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(Cl)c1O,0,0.88735443,79 -55526,Cc1sc2nc(CSCC(=O)N(C)c3ccccc3)[nH]c(=O)c2c1C,0,0.15103826,19992 -55530,CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1,0,0.5657571,2175 -55532,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11940558,22040 -55546,COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1,0,0.6490289,1211 -55547,CCN(C(=S)NC(=O)CCc1ccccc1)c1ccccc1,0,0.46999794,3818 -55559,CCOCc1c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)oc2ccccc12,0,0.19212462,16923 -55564,Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.3262311,8418 -55565,COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(OC)c1,0,0.38723326,6103 -55575,COc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1C,0,0.302988,9562 -55604,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCc1ccc(Cl)cc1,0,0.48730037,3476 -55623,CC(C)NC(=S)NC(=O)/C=C/c1cccc2ccccc12,0,0.688975,884 -55633,O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1,0,0.35799128,7122 -55641,Cc1ccccc1Cn1cnc2ccccc2c1=O,0,0.395562,5824 -55648,CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C,0,0.204744,15945 -55671,O=C(/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1,0,0.8725416,104 -55696,CSc1nccc(Oc2ccc(C#N)cc2)n1,0,0.28830498,10342 -55699,Cc1cc([N+](=O)[O-])cc2c1NCC1CC=CC21,0,0.27664435,11029 -55700,COC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1,0,0.3218815,8644 -55706,CCC1=NC(c2ccc(OC)c(OC)c2)N(O)C1(C)C,0,0.25244105,12546 -55716,O=C(NCc1ccco1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.24289049,13240 -55734,Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5905477,1867 -55763,O=C(CSc1nnc(-c2ccccc2)o1)NC1CCS(=O)(=O)C1,0,0.122709356,21861 -55795,CCOC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.24336374,13212 -55840,C/C=N/NC(=O)CCNC(=O)c1ccccc1,0,0.24404961,13172 -55856,CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1,0,0.5789338,2005 -55857,COc1cccc(C(=O)NC(C)c2ccc(Br)cc2)c1,0,0.38208753,6258 -55859,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1OC,0,0.4966905,3288 -55874,CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O,0,0.22952032,14178 -55912,Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1,0,0.8284204,191 -55916,CC(=O)Nc1ccc(OC(=O)c2ccc(Cl)cc2)cc1,0,0.3242568,8525 -55939,Fc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1,0,0.5000321,3240 -55944,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)cc1,0,0.33376306,8113 -55964,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,0,0.55397445,2337 -55970,Cc1cc(N2CCCCC2)ccc1[N+](=O)[O-],0,0.3086604,9260 -55977,CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1,0,0.1691009,18672 -55979,COc1cc(OC)c(C2SCCS2)c(OC)c1,0,0.2668909,11639 -56004,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(Cl)cc3)c(=O)n12,0,0.2679155,11564 -56008,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.46578437,3913 -56015,CCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.32630688,8413 -56028,COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2,0,0.6353037,1330 -56061,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,0,0.6108836,1601 -56063,COc1cc2ccc(=O)oc2c2ccoc12,0,0.4709107,3800 -56064,C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1,0,0.52595127,2778 -56077,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.19548386,16663 -56084,C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C)cc1,0,0.38400257,6195 -56095,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)/C=C/c1ccco1,0,0.36910492,6710 -56107,COc1ccc(/C=C(/C#N)C(=O)Nc2cccnc2)cc1OC,0,0.61386853,1573 -56140,O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cc1F,1,0.11474843,22271 -56143,O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.6667833,1060 -56154,Cc1cccc(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.6866962,901 -56159,COc1cc(C(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC,0,0.7790452,359 -56160,CCNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1,0,0.08356671,23537 -56171,COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(C)[nH]c2ccccc12,0,0.7014192,788 -56175,NC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.23606129,13719 -56181,CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.41170418,5336 -56184,CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1,0,0.17559493,18137 -56195,CC1CCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])CC1,0,0.236041,13722 -56200,Cc1cc(=O)oc2cc(OC(=O)c3nn(C(C)C)c(=O)c4ccccc34)ccc12,0,0.54656637,2448 -56212,O=C(CNC(=O)c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.19868481,16405 -56233,Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)n1,1,0.6791768,956 -56267,CCOC(=O)c1csc(NC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.25778,12213 -56280,CCc1cc2c(SCC(=O)Nc3ccc(Cl)cn3)ncnc2s1,0,0.44961348,4295 -56311,CCOC(=O)C(=NC(C)CC)NNc1cccc(C(F)(F)F)c1,0,0.22420125,14538 -56313,CN(C)c1ccc(P(=O)(Nc2ccccc2)N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.441384,4504 -56317,CN1/C(=C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21,0,0.72896606,619 -56318,CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1NCc1ccccc1,0,0.74924886,497 -56325,Cc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1,1,0.57963735,1992 -56331,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccnc2)cc1,0,0.3032326,9551 -56345,C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.31353772,9058 -56354,CC(C)C12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.26947635,11452 -56362,Cc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)c(C)c1,0,0.5288808,2721 -56363,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCc2ccncc2)cc1,0,0.25859466,12177 -56366,CCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(C)/C=C/c3ccc(N(C)C)cc3)S2)cc1,1,0.7091026,736 -56369,CCCNc1c(NC(C)=O)c(=O)oc2ccccc12,0,0.20797132,15669 -56375,O=C(O)CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.31379884,9044 -56385,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.62308306,1463 -56388,CCOc1cc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)ccc1O,0,0.20487139,15938 -56395,CNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1,0,0.44050744,4527 -56405,Cc1cc(C)cc(NC(=O)Cn2c(-c3ccccc3Cl)nc3ccccc32)c1,0,0.59724194,1772 -56412,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1,0,0.42082953,5057 -56432,Cc1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1Cl,0,0.3118222,9112 -56441,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.10930491,22532 -56444,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.34479135,7636 -56455,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(-c2ccccc2)cs1,0,0.39999837,5702 -56458,COc1cccc(NC(=O)COC(=O)c2ccccc2F)c1,0,0.12752818,21557 -56460,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.48782924,3466 -56465,Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1,0,0.2595746,12125 -56466,Cc1ccccc1-n1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1cccnc1,0,0.24377948,13185 -56491,CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(N)cc2)C1,0,0.1540914,19763 -56495,N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCC(=O)c1cccs1,1,0.7734397,384 -56512,Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.31886718,8793 -56514,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCCC1=CCCCC1,0,0.18591161,17389 -56608,CCc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1,0,0.3908479,5980 -56625,COc1cc(CC(=O)Nc2ccc3nc(C)sc3c2)cc(OC)c1OC,0,0.5322481,2669 -56640,Cc1ccccc1Nc1nnc(SCC(=O)NC2CCCc3ccccc32)s1,0,0.32140115,8669 -56670,Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.18435046,17503 -56685,Nc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.120708175,21963 -56690,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1,0,0.09656069,23068 -56696,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13694681,20979 -56698,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1,0,0.38139158,6279 -56737,Cc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1,0,0.6280333,1417 -56773,FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1,0,0.2976344,9851 -56787,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1F,0,0.08413913,23523 -56806,CCOc1ccccc1NC(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1,0,0.28797448,10357 -56815,O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCc2ccccc21,0,0.11124062,22444 -56816,CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C,0,0.13028818,21395 -56817,CN(C)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)c1,0,0.57306737,2079 -56825,Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.16808803,18740 -56838,O=C(COC(=O)/C=C/c1ccccc1Cl)NCCc1ccc(Cl)cc1Cl,0,0.25876564,12169 -56840,COc1cccc(NP(=O)(Oc2ccccc2Cl)Oc2ccccc2Cl)c1,0,0.69131684,865 -56866,CCCCCCCCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-],0,0.6507896,1192 -56880,CSc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.40043873,5691 -56887,Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)cc2)n1,0,0.5054914,3128 -56893,Cc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)Cl)cc1F,0,0.18804963,17239 -56894,CC1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2F)CCCC1,0,0.20648214,15802 -56917,O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cccc(Br)c1,0,0.5110363,3021 -56937,COc1ccc(C(=O)NC(=S)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.22561409,14446 -56940,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.342966,7714 -56941,COC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCCCC2,0,0.2149045,15166 -56963,O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1,0,0.088767685,23372 -56965,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.25619373,12322 -56970,Cc1ccccc1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1,0,0.31509435,8980 -57046,COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc(C)c1C,0,0.37007764,6677 -57050,CCCC1CCC(=NNC(=O)OC(C)(C)C)CC1,0,0.3583271,7109 -57080,O=C(/C=C\c1ccccc1OC(=O)c1ccccc1F)c1cc2ccccc2o1,0,0.5962032,1787 -57092,Cc1ccc(Cl)c(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.34436592,7645 -57097,CCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(C)c1,0,0.7202749,660 -57136,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl,0,0.09799185,23005 -57172,CCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-],0,0.19814077,16458 -57179,Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1ccc(F)cc1,0,0.13953768,20801 -57186,COc1cc2c(cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)oc1ccccc12,0,0.83216685,185 -57203,CCCN=C1NC(=O)C(CC(=O)NCCc2ccc(OC)c(OC)c2)S1,0,0.23111904,14069 -57210,COc1ccc(CCNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1OC,0,0.16496538,18971 -57211,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.3388837,7883 -57222,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1OC,0,0.20900029,15587 -57243,Cc1ccc(NCCC#N)cc1C,0,0.32390848,8547 -57253,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F,0,0.7537327,472 -57257,COC(=O)Cc1ccc(OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.0688701,23887 -57262,CC(C)n1nc(C(=O)Oc2cccc(Cl)c2Cl)c2ccccc2c1=O,0,0.35497227,7238 -57276,CN(C)C(=S)Nc1ccc2ccccc2c1,0,0.36261433,6944 -57277,CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2,0,0.1763617,18079 -57279,C=CCN=C(C)C1=C(O)C(C)OC1=O,0,0.1656254,18922 -57280,CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.45223293,4232 -57282,Cc1cccc(C)c1NC(=O)CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C,0,0.15988952,19353 -57283,COCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.21645007,15060 -57288,O=C(/N=C1/c2ccccc2CN1c1ccccc1)Nc1ccccc1,0,0.46127132,4022 -57294,COc1ccc(OC)c(Nc2ncnc3sc(-c4ccccc4)cc23)c1,0,0.75629944,457 -57307,Cc1nn(-c2ccccc2)c(N)c1Sc1ccc([N+](=O)[O-])cc1,0,0.51044005,3033 -57323,CC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1,0,0.040427186,24120 -57350,c1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)cc1,0,0.673138,1011 -57362,Cc1ccccc1-n1c(SCC(=O)NCc2cccs2)nc2ccccc2c1=O,0,0.26921347,11470 -57369,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(F)cc1Cl,0,0.41934544,5099 -57390,Cc1ccc(C)c(-n2cc[nH]c2=S)c1,0,0.29987454,9724 -57423,COc1ccc(C/C(C)=N/NC(=S)Nc2c(C)cccc2C)cc1,0,0.533805,2643 -57434,CCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1,0,0.18693371,17317 -57454,COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.19994724,16311 -57479,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.14465642,20429 -57484,CC1CCC/C(=N\NC(=O)COc2ccccc2Cl)C1,0,0.22041982,14791 -57507,CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1,0,0.35933167,7073 -57512,COc1ccc(CNC(=O)CSc2ccc(Br)cc2)cc1OC,0,0.26583484,11712 -57518,Cc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1,0,0.30699822,9346 -57527,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CC,0,0.3206077,8709 -57551,O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.43303472,4710 -57564,CCN(CC)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1,0,0.3905233,5995 -57583,O=C(Nc1ccc2cn[nH]c2c1)c1c(Cl)cccc1Cl,0,0.46225068,4005 -57591,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)[nH]c2c1,0,0.31540352,8961 -57597,Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(F)cc2)c(C)n1Cc1ccco1,0,0.14646395,20293 -57599,CC1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1,0,0.5577832,2290 -57615,CCOC(=O)c1ccc(NC(=O)COC(=O)Cc2csc(-c3ccccc3)n2)cc1,0,0.2061138,15829 -57658,CCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.47410992,3737 -57678,Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1,0,0.4214849,5035 -57691,COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cccs3)c2C)cc1,0,0.410946,5365 -57709,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCCC2)c1,0,0.23716436,13644 -57728,N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2,0,0.27388465,11194 -57735,O=C(c1ccccc1)c1nccc2ccccc12,0,0.5000311,3241 -57736,NC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,1,0.48784903,3465 -57743,COc1ccc(OCCSc2nnc(Cc3cccc4ccccc34)n2N)cc1,0,0.277831,10952 -57757,Cc1ccc(C(=O)c2c(NC(=O)CSc3nnc(N)s3)sc3c2CCCC3)cc1,0,0.30856428,9265 -57776,CCOC(=O)c1sc(NC(=O)Nc2ccccc2)cc1C,0,0.31448668,9016 -57792,CC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.1722131,18411 -57806,CCN(CC(=O)Nc1cc(Cl)ccc1C)c1ncnc2sc(C)c(C)c12,0,0.683758,923 -57808,Cc1nc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(Cl)cc1Cl,0,0.33316028,8131 -57847,CCN(CC)c1ccc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1,0,0.5443241,2486 -57848,CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C,0,0.33668044,7984 -57852,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1,0,0.25357437,12479 -57860,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC#N,0,0.35642186,7177 -57874,Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1,0,0.7389526,553 -57882,CC(NC(=O)c1ccccc1)c1ccc(F)cc1,0,0.24750221,12922 -57893,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C,0,0.2854332,10478 -57897,CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)sc(C(=O)NC)c1C,0,0.3315018,8190 -57909,COc1ccc(C(=O)NC(C(=O)N2CCc3ccccc32)C(C)C)cc1,0,0.26461366,11781 -57932,O=C(CNCc1ccc(F)cc1)Nc1ccccc1-c1ccccc1,0,0.37242705,6586 -57938,CCCCNC(=S)N/N=C/c1ccccc1F,0,0.61986846,1500 -57947,Cc1cc(C)cc(NC(=O)c2oc3ccccc3c2COc2ccccc2)c1,0,0.6516212,1184 -57990,Cc1cc(SCC(=O)NCCC2=CCCCC2)nc2ccccc12,0,0.1563639,19595 -57992,Cc1cc(C)cc(NC(=S)Nc2ccc3cn[nH]c3c2)c1,0,0.5246742,2806 -57994,O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl,1,0.924033,38 -58006,CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1,1,0.34690642,7542 -58018,O=C1CN(C(=O)CSc2nc(-c3ccccc3)cs2)c2ccccc2N1,0,0.352099,7346 -58030,Nc1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.2650076,11758 -58039,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.45644817,4127 -58045,Cc1cc(C)cc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,0,0.4949704,3319 -58057,C/C(=N\Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2,0,0.62115604,1484 -58059,Cc1cc(C)c(NC(=O)c2cc(=O)c3ccccc3o2)c(C)c1,0,0.54526746,2468 -58068,CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.2731648,11245 -58076,CC(C)c1ccccc1NC(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21,0,0.5606179,2244 -58089,Nc1oc2ccccc2c(=O)c1C=O,0,0.49663794,3292 -58111,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C(C)=O)c1C,0,0.32342348,8578 -58134,CCCCNC(=O)COc1ccccc1[N+](=O)[O-],0,0.13473816,21137 -58170,CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C(C)=O)c1C,0,0.3727358,6569 -58179,O=C(NC(c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,0,0.49740955,3278 -58205,Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1,0,0.41169253,5337 -58229,FC(F)Oc1ccc(-c2csc(=Nc3cccnc3)n2CC2CCCO2)cc1,0,0.34784868,7504 -58235,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)cc1C,0,0.4313975,4755 -58246,Cc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1C,0,0.31859955,8805 -58259,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCCN1C(=O)CSC1=O,0,0.09238083,23240 -58276,CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(C(=O)OCC)c1C,0,0.12600897,21656 -58282,C/C(=N\NC(=S)NC(C)C)c1ccc2c(c1)OCCO2,0,0.27715075,10994 -58286,Nc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1,0,0.66078687,1109 -58290,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1C,0,0.24973382,12753 -58291,CCOc1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.31695366,8882 -58330,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.49490815,3321 -58331,CCCn1c(SCc2csc(-c3ccccc3)n2)nc2ccccc2c1=O,0,0.32938486,8282 -58340,C/C(=N\NC(=S)Nc1c(C)cccc1C)c1cc2ccccc2o1,0,0.6052092,1679 -58343,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(F)cc2F)cc1,0,0.69951326,808 -58357,COC(=O)c1cc(CNC(=O)c2ccccc2Cl)ccc1OC,0,0.26176056,11976 -58361,CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.38464683,6181 -58364,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1,0,0.47918555,3633 -58371,Cc1nn(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(C)c1[N+](=O)[O-],0,0.22664563,14373 -58374,CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.18078938,17780 -58387,CC1CCN(C(=O)CCl)CC1,0,0.804078,273 -58403,Cc1c(Cl)cccc1NC(=S)NCCCN(C)C,0,0.4635514,3980 -58408,COc1cc(NC(=O)CN(C)C2CCCCC2)c(C)cc1[N+](=O)[O-],0,0.25423402,12434 -58434,COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1OC,0,0.4601824,4048 -58474,O=C(COC(=O)Cc1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.11626597,22198 -58478,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.25241008,12550 -58480,CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1OCC,0,0.208893,15601 -58485,C/C(=N\NC(=O)COc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1,0,0.20613147,15826 -58489,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.120327756,21983 -58506,CCOc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl,0,0.7956373,297 -58539,COc1ccccc1C(=O)NCC(=O)OCc1csc(-c2ccccc2)n1,0,0.2623468,11940 -58543,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccccc1,0,0.21287218,15305 -58556,C=C(C)CC1(NC(C)c2ccccc2)CCCCC1,0,0.14338328,20519 -58565,CC(Sc1nc2ccccc2s1)C(=O)NC1CCCc2ccccc21,0,0.37989593,6323 -58588,CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccccc1,0,0.17355183,18304 -58645,COc1cc(NC(=O)COC(=O)C2CC2)c(C)cc1[N+](=O)[O-],0,0.14833294,20176 -58653,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.04707747,24103 -58655,COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1,0,0.8414119,166 -58690,Cc1ccc(Cl)cc1N1CCN(CC(=O)NC2CCCc3ccccc32)CC1,0,0.28578752,10460 -58705,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17231403,18405 -58715,Cc1cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c(C)n1-c1ccccc1,0,0.37565506,6449 -58719,Cc1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1,0,0.1904935,17040 -58732,CCc1ccc(Nc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3CC)s2)cc1,0,0.33008954,8250 -58739,C=CCNS(=O)(=O)c1cccc(C(C)=O)c1,0,0.10128638,22880 -58746,CCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,0,0.22206151,14681 -58754,COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.15908466,19418 -58792,CCN(CC)C(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.29000983,10254 -58855,Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1,0,0.5916325,1851 -58876,COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)c1,0,0.48012215,3621 -58881,CNCC(=O)Nc1c(C)n[nH]c1C,0,0.21853365,14938 -58884,CCCc1ccc(Oc2coc3cc(OCC(=O)Nc4ccccc4C)ccc3c2=O)cc1,0,0.11630137,22193 -58905,Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1,0,0.20301604,16095 -58928,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nc[nH]c2c1,0,0.3696179,6693 -58940,Cc1cc(C)cc(C(=O)NCC(=O)OCc2c(C)noc2C)c1,0,0.257958,12208 -58946,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCc1ccccc1,0,0.42862964,4834 -58955,CC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.32132673,8674 -58961,N#Cc1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.39586622,5814 -58963,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccccc2s1,0,0.39375275,5889 -58968,O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cccnc1Cl,0,0.27251416,11282 -59004,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.33532622,8033 -59018,CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.36419296,6883 -59023,COc1ccc(CNc2nc(S(=O)(=O)c3ccccc3)c(Cl)s2)cc1OC,0,0.41807276,5135 -59027,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cccc(Cl)c2Cl)c1,0,0.23207267,14000 -59044,CNC(=S)N/N=C/c1ccccc1Cl,0,0.7020412,781 -59056,CCCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1,0,0.14138705,20668 -59065,CCCCOc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1OC,0,0.36385122,6894 -59086,Cc1cc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)n1-c1ccccc1,0,0.5401166,2542 -59126,COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(OC)c(OC)c1,0,0.3735429,6532 -59146,CCC(C)N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1,0,0.1350027,21116 -59163,CC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C,0,0.18934116,17129 -59168,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1,0,0.33842173,7902 -59170,COc1ccc(CCN2C(=O)CC(NNC(=O)c3cccc(O)c3)C2=O)cc1,0,0.25770012,12221 -59195,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1,0,0.268849,11497 -59199,Cn1c(O)c(N=NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc21,0,0.31439382,9021 -59221,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.123178,21827 -59230,Cc1nn(-c2ccccc2)c(N)c1C(O)(CC(=O)C(F)(F)F)C(F)(F)F,0,0.32327515,8585 -59232,O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1,0,0.16427934,19015 -59233,CCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.093322724,23203 -59252,Cc1cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c(C)n1CC(C)C,0,0.3348852,8056 -59258,O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccs1,0,0.35016,7415 -59267,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1,0,0.27853423,10903 -59276,N#Cc1ccc(/C=N/NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.35505953,7232 -59278,C=CCNC(=S)Nc1ccc(F)cc1F,0,0.24909729,12812 -59329,N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)cc1,0,0.45993707,4058 -59338,Cc1cc(C)c(C2C3=C(Nc4c2c(C)nn4-c2ccccn2)c2ccccc2C3=O)c(C)c1,0,0.8071968,263 -59351,CCOc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)sc2c1,0,0.44978368,4287 -59361,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4ccccc4)cs3)cc2)cc1,0,0.31572905,8945 -59365,COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl,0,0.10313866,22806 -59378,CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.26958358,11445 -59379,O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1,0,0.445514,4393 -59382,COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.20030847,16286 -59389,O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.37120166,6642 -59390,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCOCC1,0,0.122463234,21880 -59395,Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1,0,0.10148909,22875 -59405,CCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13796207,20910 -59406,Cc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1,0,0.16133709,19257 -59411,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1,0,0.3019,9621 -59412,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1,0,0.3019,9622 -59428,CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.35661665,7171 -59433,CC(C)(C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,0,0.52636015,2767 -59439,COc1ccc(-c2c(-c3csc(C)n3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1,0,0.50841516,3073 -59461,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1c(F)cccc1Cl,0,0.320149,8726 -59474,Clc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1,0,0.68140715,937 -59490,COc1ccc(/C=N/OCC(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1,0,0.23971824,13462 -59497,COc1cc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)c(C)cc1[N+](=O)[O-],0,0.15122582,19981 -59508,N#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1,0,0.67726946,973 -59533,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.09120348,23292 -59545,COc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.13829857,20887 -59590,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1,0,0.2125611,15323 -59615,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1,0,0.08525188,23500 -59618,COc1ccc(C2=NN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(c3ccccc3)C2)cc1,0,0.7486752,502 -59637,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.16635221,18866 -59645,O=[N+]([O-])c1cccc2ccc(/C=C/c3cccc(Br)c3)nc12,0,0.8653935,119 -59648,Cc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)CS2)c(C)c1,0,0.3880925,6068 -59651,CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C1CCS(=O)(=O)C1,0,0.22263233,14643 -59666,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.2262792,14393 -59687,CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)cc1,1,0.19831121,16437 -59699,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.058762643,24030 -59700,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.23822334,13570 -59719,CCNC(=O)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.06963671,23868 -59722,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,0,0.23568028,13759 -59724,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1,0,0.3526307,7324 -59729,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1,0,0.52792114,2740 -59737,Cc1ccc(NC(=O)C(Nc2ccccc2)c2ccccc2)cc1,0,0.37275285,6567 -59751,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.19262797,16883 -59775,COc1ccc(NC(=O)c2cccnc2Sc2ccccc2)c(OC)c1,0,0.43449724,4677 -59796,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccccc2)s1,0,0.24475415,13126 -59801,CC(=O)NCc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.36135864,6995 -59808,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21,0,0.10071867,22905 -59810,CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1C,0,0.28621534,10437 -59813,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)CCCC2,0,0.2219645,14686 -59837,COC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C,0,0.37343732,6536 -59846,Cc1cc2occ(CC(=O)NC3CCCc4ccccc43)c2cc1C,0,0.47845265,3650 -59864,CCOC(=O)N/N=C(\C)c1ccccc1OC(F)F,0,0.37981096,6325 -59865,COc1ccc(C(=O)OCC(N)=O)cc1[N+](=O)[O-],0,0.11734832,22135 -59931,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1-c1cccc(F)c1,0,0.1954027,16671 -59936,COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc2ccccc12,0,0.37064034,6661 -59945,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F,0,0.19918174,16375 -59974,O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1,1,0.50275767,3191 -59979,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1,0,0.30903432,9250 -59991,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1ccc(F)cc1,0,0.16226423,19167 -59995,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1Cl,0,0.58311564,1952 -60008,O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.31121877,9138 -60010,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.10110559,22888 -60025,COc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1,0,0.22420518,14537 -60035,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O,0,0.16716763,18812 -60036,COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cn1,0,0.25868642,12171 -60061,CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(OC)ccc2O)coc1=N,0,0.6075623,1649 -60062,Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccncc3)c([N+](=O)[O-])c2)c(C)c1,0,0.38542625,6154 -60063,O=S(=O)(/C=C/c1ccccc1)NCc1ccccc1Cl,0,0.31792322,8843 -60097,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.51161623,3008 -60098,CCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1,0,0.37315667,6545 -60114,Cc1ccc(NC(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.16227387,19166 -60141,O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccnc2)c1,0,0.22738852,14329 -60142,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.14376788,20488 -60148,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCC1,0,0.18646051,17356 -60152,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cccs1,0,0.5349543,2620 -60156,Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1C,0,0.218693,14925 -60180,COc1ccccc1OCC(=O)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1,0,0.29235998,10126 -60184,Cc1ccc(/C=N/Nc2cccc(C(=O)O)c2)s1,0,0.4193677,5098 -60232,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(OC)c(O)c3)ccc21,0,0.7423502,528 -60268,CN(C)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.19858731,16416 -60272,Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.10988881,22497 -60282,COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC,0,0.58005244,1989 -60291,COC(=O)c1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.20662071,15787 -60310,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26788062,11567 -60325,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2)c1,0,0.31089377,9154 -60326,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.18714741,17301 -60328,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1C,0,0.23398618,13880 -60344,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1,0,0.29518133,9978 -60351,Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.3095299,9219 -60352,O=C(CC1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1,0,0.31536713,8964 -60374,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,0,0.2780682,10933 -60378,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1C,0,0.2659395,11704 -60393,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccnc2)c1,0,0.2659942,11702 -60394,COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.19976132,16330 -60403,C=CCN1C(=O)NC(c2ccc(OC)cc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.3879455,6075 -60420,O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.6006636,1728 -60462,CCOc1ccc2c(c1)OC(c1ccc(OC)cc1)(C(F)(F)F)NC2=O,1,0.5909676,1862 -60478,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-],0,0.19997357,16309 -60506,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1,0,0.13236418,21294 -60518,CCN(CC)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)Nc1ccc(OC)cc1,0,0.26587176,11709 -60530,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.34933075,7438 -60532,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1O,0,0.30389097,9504 -60533,CNS(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.33210266,8168 -60545,CCCCc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.22131643,14727 -60564,CSCCC(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C,0,0.101578325,22869 -60579,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.2664053,11666 -60582,COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(C#N)cc4)[nH]c3c2)cc1,0,0.4982387,3268 -60600,Cc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2cccs2)cc1,0,0.13366796,21214 -60601,Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nncn2C)cc1,0,0.6382112,1303 -60607,Cc1ccc(NC(=O)CN(C)C(=O)CCOc2ccccc2C)cc1,0,0.20467472,15951 -60638,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1,1,0.9256493,36 -60656,COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O,0,0.15634735,19597 -60662,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2F)CC1,0,0.19146504,16980 -60688,Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2nc(C)cc(C)n2)cc1,0,0.67398727,1003 -60707,COc1cccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c1,0,0.5984521,1754 -60713,COc1ccc(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c(OC)c1,0,0.1984856,16426 -60718,CCN(CC)S(=O)(=O)c1cccc(C(=O)c2c(C)cc3ccccn23)c1,0,0.20319654,16082 -60735,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.24685526,12966 -60763,COc1ccccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,0,0.30740416,9328 -60765,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCc3ccccc32)ccc1C,0,0.17092568,18524 -60771,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.24864152,12844 -60778,CCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.3791452,6352 -60789,Cc1ccsc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.26416636,11820 -60814,COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O,0,0.67196244,1024 -60821,CCc1cccc(CC)c1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.27437618,11164 -60843,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1cccc(Cl)c1,0,0.32865962,8307 -60850,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3ccccc3n2)ccc1Cl,0,0.49077126,3407 -60856,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)c(Cl)c2)cc1C,0,0.23853636,13547 -60873,CC(C)(C)c1noc2c1C(c1ccc(Br)cc1)C(C#N)=C(N)N2,0,0.6501825,1196 -60892,Clc1ccc(C(c2ccccc2)c2ncc[nH]2)cc1,0,0.39569932,5819 -60898,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1cccs1,0,0.29822725,9813 -60902,Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1,0,0.44931945,4302 -60915,COc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.3269057,8386 -60917,COC(=O)N/N=C/c1ccccc1OCc1ccccc1,0,0.46106464,4030 -60920,COc1cccc(NC(=O)CCC(=O)Nc2cccc(OC)c2)c1,0,0.19019727,17060 -60923,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2)cc1C,0,0.19650505,16587 -60925,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,0,0.16028841,19326 -60929,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1,0,0.25919098,12144 -60957,CCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br,0,0.16158748,19235 -60976,COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NC2CCCC2)cc1,0,0.42657104,4886 -60978,COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCC2)cc1,0,0.39980677,5710 -60996,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.29592285,9928 -61000,CCC(C)NC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.12729648,21571 -61044,CCOc1ccc(N2C(=O)C3C(c4ccccc4F)NN(C(=O)c4ccc(C)cc4)C3C2=O)cc1,0,0.14977604,20081 -61049,Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-],1,0.33880913,7886 -61055,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.23040654,14119 -61080,COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1,0,0.39412987,5881 -61090,CCOP(=S)(NN(Cc1ccccc1)C(=O)c1ccccc1)OCC,0,0.29358763,10064 -61110,CN(C)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.2741937,11178 -61123,Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2,0,0.26436403,11801 -61130,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccccc12,0,0.78243387,354 -61137,COc1ccc(N(C)C(=O)c2onc3c2CCCC3)cc1,0,0.3402817,7812 -61169,CC1CN(C(=O)c2c(Br)cnn2C)CC(C)O1,0,0.22537097,14458 -61190,CC1=NN(C(=O)Cn2nc([N+](=O)[O-])cc2C)C(O)(C(F)(F)F)C1,0,0.57353705,2071 -61249,CCn1cc(Cl)c(C(=O)NNC(=O)CCn2cc([N+](=O)[O-])cn2)n1,0,0.27470186,11137 -61254,O=C(NCc1ccccc1)c1cncc(Br)c1,0,0.20692265,15764 -61255,COCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.39396712,5885 -61263,Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1,0,0.65698576,1135 -61291,CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C,0,0.36837754,6730 -61311,CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.21550243,15120 -61314,Cc1ccc(N)c2c1OCCC2=O,0,0.33228064,8160 -61318,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)o1,0,0.20077679,16250 -61339,CN(C)c1cccc(C(=O)N/N=C/c2ccsc2)c1,0,0.46135056,4020 -61344,CCC(=O)Nc1cccc(SC)c1,0,0.2726478,11275 -61351,CCCCCC(=O)Nc1ccc2ccccc2c1,0,0.35122532,7373 -61408,Fc1ccc(CNCCc2ccccc2F)cc1,0,0.34098557,7781 -61426,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.43277118,4715 -61429,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,0,0.26878965,11502 -61435,COc1ccc(OCc2cn3c(C)cc(C)nc3n2)cc1,0,0.3340774,8103 -61452,Cc1ccccc1-n1c(-c2csc(C)c2C)n[nH]c1=S,0,0.5417319,2521 -61475,O=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCC2,0,0.49284163,3361 -61476,CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.12920353,21461 -61487,O=C(Nc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.29478794,10002 -61506,COc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.1984686,16428 -61512,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.25465524,12408 -61536,Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O,0,0.420459,5068 -61582,CCOC(=O)C(=CNc1ccc2c(c1)nnn2-c1ccc(Cl)cc1)C(=O)OCC,0,0.5495565,2410 -61621,N#Cc1cc([N+](=O)[O-])cnc1Nc1ccccc1,0,0.44582444,4381 -61625,O=C(c1ccc(COc2ccc(Br)cc2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.34679717,7547 -61637,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,0,0.16416301,19019 -61641,CC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.44294184,4454 -61645,CCN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.46982595,3820 -61661,CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.29246217,10117 -61665,Cc1cc([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F,0,0.19421318,16757 -61669,Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c(Cl)cnn1C,0,0.3771776,6403 -61682,CC(C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21,0,0.66389626,1080 -61690,COc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O,0,0.5531092,2349 -61696,CC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O,0,0.25922525,12141 -61699,Cc1scc(-c2n[nH]c(=S)n2C(C)c2ccccc2)c1C,0,0.5059033,3120 -61716,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1,0,0.73669934,568 -61732,Cc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1,0,0.22346395,14590 -61734,CCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.50231475,3202 -61737,COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1,0,0.35086507,7387 -61738,O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.3523751,7337 -61746,CCN(CC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1,0,0.80242103,277 -61759,Cc1scc(-c2n[nH]c(=S)n2Cc2ccccc2)c1C,0,0.45203224,4237 -61776,CCOc1cccc(C(=O)NNC(=O)CCC(=O)O)c1,0,0.18641031,17360 -61782,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccccc1F,0,0.15979725,19359 -61794,CC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1C,0,0.18930785,17136 -61823,S=C1Nc2ccccc2Sc2ccc(Cl)cc21,0,0.6283983,1408 -61829,O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.5412057,2527 -61832,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)c(C)c1,0,0.5685163,2143 -61834,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,0,0.33289093,8140 -61835,COc1ccc2c(c1)nc(NCCO)n2C,0,0.31771857,8852 -61845,CC(C)NC(=O)C1CC=CCC1C(=O)O,0,0.17036392,18562 -61889,CN1CC2([N+](=O)[O-])CC=C(OCCO)C([N+](=O)[O-])(C1)C2,0,0.37551868,6453 -61919,CCC(CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.2461154,13020 -61954,COC(=O)C1=C(C)NC=C([N+](=O)[O-])C1c1ccc(OC)cc1,0,0.5944717,1810 -61967,CC(C)(C)CC(=O)NCCCCCCNC(=O)CC(C)(C)C,0,0.13975021,20789 -61970,O=C1S/C(=C\c2ccccn2)C(=O)N1Cc1ccccc1F,0,0.49851632,3263 -61998,Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.3726236,6572 -62022,CN(Cc1ccccc1)C(=O)c1ccccc1Br,0,0.2939232,10048 -62027,Cc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.35582468,7208 -62090,CC(=O)c1cccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)c1,0,0.15310706,19834 -62115,CCCc1cc(-c2n[nH]c(=S)n2CC(C)C)cs1,0,0.11105636,22453 -62122,CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccccc2)c1=O,0,0.32384822,8549 -62125,CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.16929981,18654 -62147,Cc1cnc(NC(=O)C2(C)CC2(Br)Br)s1,0,0.3013639,9656 -62153,Cc1cc(Cl)ccc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.1851872,17436 -62156,Cc1ccc(-c2nc(P(=O)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)cc1,0,0.37113458,6646 -62164,Cc1cc(N/C=C\c2nnnn2-c2ccccc2)no1,0,0.5104658,3032 -62175,COC(=O)c1sc2nc(C)c([N+](=O)[O-])c(C)c2c1N,0,0.5513439,2377 -62194,Cc1ccnc(NC(=O)C2COc3ccccc3O2)c1,0,0.28248107,10671 -62199,Cc1ccc(-n2nnnc2/C=C\Nc2cc(C)on2)cc1,0,0.5254341,2791 -62210,COc1ccc(/C=C/C=N/NC(=O)COc2ccc(OC)cc2)cc1,0,0.4673089,3875 -62221,Cn1ncc(Br)c1C(=O)N1CCOCC1,0,0.16524927,18955 -62231,COc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.72833335,624 -62258,CC(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.32385996,8548 -62262,C#CCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.27803445,10941 -62272,COC1OC(COC(=O)CNC(=O)OC(C)(C)C)C(O)C(O)C1O,0,0.3592157,7077 -62287,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,0,0.6946707,842 -62290,CC1(C)CC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.47296044,3758 -62336,C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1,0,0.2744099,11157 -62351,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCCC1C(=O)O,0,0.15047313,20022 -62373,CCCCCCC(=O)N/N=C1\CCCc2ccccc21,0,0.26510215,11755 -62382,CCCC(C)C1(CC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O,0,0.24909592,12813 -62408,COCc1c(C(=O)N/N=C/C2CC=CCC2)nnn1-c1nonc1N,0,0.34440273,7644 -62419,Nc1c([N+](=O)[O-])cnnc1-c1ccccc1,0,0.42418864,4948 -62425,CC(C)=NN/C(N)=N/C(=S)Nc1ccc(C)cc1,0,0.43496022,4665 -62433,CCOc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.31243584,9098 -62445,CC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1,0,0.51823634,2888 -62470,Cc1cc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)no1,0,0.6593446,1117 -62505,CSC[C@@H]1NC(=S)N(c2ccc(C)cc2)C1=O,0,0.24752794,12919 -62537,CCCCOc1ccc(C(=O)N/N=C/c2cn[nH]c2-c2ccc(OC)c(OC)c2)cc1,0,0.6882427,889 -62539,Cc1cc2ccccc2nc1Br,0,0.38005832,6318 -62540,Cn1nnnc1Sc1c(Cl)cccc1[N+](=O)[O-],0,0.4110046,5363 -62560,CCOC(=O)c1cn(Cc2cccc(Cl)c2)nn1,0,0.2509062,12665 -62571,CNC(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.503863,3157 -62582,CC(=O)Nc1c(C)cc(S(C)(=O)=O)cc1C,0,0.22870559,14229 -62584,COc1cc(CNCCN(C)C)c(Br)cc1OCC(=O)NCc1ccccc1,0,0.37017596,6674 -62593,COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1,1,0.3922918,5934 -62606,CC(C)Cc1ccc(/C=C/C(=O)NC2CC2)cc1,0,0.53527534,2611 -62626,CCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1,0,0.56548667,2179 -62636,COc1ccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)cc1,0,0.78476214,345 -62642,Cc1ccccc1-c1ccccc1N,0,0.43178275,4740 -62646,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Br)cc1,0,0.34312856,7703 -62663,Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1Cl,0,0.21821082,14952 -62691,C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1,0,0.2610842,12019 -62747,O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCCCC1,0,0.13819309,20893 -62758,CCCCc1c(O)nc2sccn2c1=O,0,0.25621086,12321 -62827,CCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O,0,0.3976709,5762 -62842,CCn1ncc(/C=C2/SC(=S)NC2=O)c1C,0,0.664243,1077 -62865,CS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.29976156,9729 -62872,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.1419454,20614 -62876,CCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(OC)cc2OC)c1,0,0.3449551,7634 -62890,Cc1csc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])n1,0,0.4837809,3547 -62903,NC(=O)N/N=C/c1ccccc1OCC(=O)NCc1ccccc1,0,0.27296627,11256 -62909,Cc1ccc(NC(=O)CCSc2ccccn2)cc1,0,0.25622445,12320 -62940,CC1=NN(C(=O)Cn2ccc([N+](=O)[O-])n2)C(O)(C(F)(F)F)C1,0,0.5258472,2780 -62974,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C,0,0.40741828,5483 -62997,NC(=O)c1cccnc1Nc1ccccc1Cl,0,0.3822213,6253 -63005,NC(=O)c1cccnc1Nc1ccccc1F,0,0.29351985,10069 -63061,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.16650003,18862 -63062,COc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.09638068,23073 -63073,CCOc1cc(Br)ccc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.121689245,21913 -63078,Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.20827954,15643 -63099,CCc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1,0,0.4495642,4296 -63122,CC1(C(=O)N2CCOCC2)CC1(Br)Br,0,0.17713082,18039 -63124,O=C1CS/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)N1,0,0.5735909,2069 -63129,COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccccc2)cc1OC,0,0.4087818,5430 -63154,COc1cccc2c1CCC(NC(C)=O)C2=O,0,0.26218632,11945 -63175,CCOc1ccnc(OCC)c1Br,0,0.33099216,8208 -63196,COCCCNC(=O)CC(NCCCOC)C(=O)O,0,0.10940446,22528 -63202,CC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)cc1,0,0.39381027,5888 -63224,COC(=O)c1cc(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.16066295,19297 -63232,O=C(O)c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2,0,0.17477484,18197 -63246,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.21249714,15329 -63278,CNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.30503684,9450 -63284,Cc1cccc(NC(=O)c2cnn(C)c2)c1C,0,0.17168963,18465 -63335,Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12,0,0.47919184,3632 -63362,Nc1ccc(C(=O)c2cccs2)cc1,0,0.33107856,8205 -63382,CCC(=O)Oc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C,0,0.36733904,6762 -63385,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.3595681,7062 -63398,COc1ccccc1CNC(=O)C1CCC1,0,0.18014216,17837 -63426,NNC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,1,0.40320832,5608 -63434,CCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC,0,0.62573564,1435 -63435,N/C(=N/OCc1cccc([N+](=O)[O-])c1)c1nonc1N,0,0.29980272,9726 -63436,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.16648799,18863 -63450,CCOC(=O)CNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1,0,0.12673566,21613 -63510,CN1C(=O)/C(=C\c2ccncc2)SC1=Nc1ccccc1,0,0.6744013,999 -63526,COC(=O)c1ccnc(SCC(=O)c2ccccc2)c1,0,0.15289229,19851 -63543,Cc1cc(C)cc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)c1,0,0.20761602,15702 -63550,Clc1ccc(CNC23CN4CN(CN(C4)C2)C3)c(Cl)c1,0,0.30839595,9277 -63556,CCOc1ccc(OCC)c(S(=O)(=O)NNC(=O)c2c(C)nc3ccccn23)c1,0,0.4029047,5618 -63567,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.23577133,13749 -63594,O=C(Nc1ncn[nH]1)c1ccccc1Br,0,0.28242773,10679 -63617,CNC(=O)c1ccc2c(c1)nnn2C,0,0.24502972,13108 -63642,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.25738737,12236 -63648,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.18168642,17703 -63650,Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1,0,0.59502035,1804 -63664,CCn1nc(C(=O)NCc2ccco2)c(Cl)c1Cl,0,0.30149797,9646 -63693,Cc1ccc(S(=O)(=O)n2nc(C)c(C#N)c2N)cc1,0,0.51634735,2916 -63699,Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C)c1,0,0.24811423,12879 -63704,COc1cccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.22577819,14433 -63725,CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.14972477,20087 -63728,COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.6902839,876 -63735,CC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,0,0.5560257,2315 -63759,CCN(CC)CCOC(=O)c1ccc(NC(=O)C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.152214,19905 -63765,Cc1cccc(/C(N)=N/OC(=O)CCC2CCCCC2)c1,0,0.18186837,17689 -63770,Cc1ccc(C(C)(C)C)c(OCCN2CCCC2)c1,0,0.29041472,10235 -63786,N/C(=N\OC(=O)Cc1cccs1)c1cccc([N+](=O)[O-])c1,0,0.2812804,10749 -63788,CCc1cccc(OCCN2CCCC2)c1,0,0.28900278,10298 -63791,COc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.12887102,21483 -63807,Cc1ccc(C(C)C)cc1OCCN1CCCC1,0,0.25968537,12114 -63808,NC(=O)CN1C(=O)C(O)(CC(=O)/C=C\C=C\c2ccccc2)c2ccccc21,0,0.21488696,15167 -63815,CCOc1ccc(OCCCCn2ccnc2)cc1,0,0.23587008,13737 -63824,CCOc1ccc(OCCn2ccnc2)cc1,0,0.23805115,13582 -63839,COc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12,0,0.32808846,8335 -63854,Cc1ccsc1/C=N/n1c(=S)[nH]nc(C)c1=O,0,0.31362793,9051 -63859,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,0,0.33552662,8023 -63865,C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1OC,0,0.34557825,7601 -63876,CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.36212048,6961 -63885,CCC(c1ccccc1)c1nc(-c2cccnc2)no1,0,0.3279554,8343 -63889,COc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1,0,0.3575353,7137 -63917,COc1ccc(CCNC(=S)Nc2ccc(C)cc2C)cc1,0,0.3647471,6864 -63926,COCCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.48888338,3438 -63932,CC(C)CCCn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,1,0.4663505,3896 -63986,COC(C(=O)NC(C(C)C)C(C)C)c1ccccc1,0,0.21336897,15263 -63988,Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1,0,0.6643704,1075 -63995,O=C(/C=C/c1ccccc1)N1CCC(c2ccccc2)C1,0,0.5768504,2032 -64023,CNC(=S)N1CCc2ccccc2C1,0,0.2994503,9750 -64025,Cc1cccc(NC(=S)N2CCOCC2)c1C,0,0.087641984,23414 -64033,CCCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.5138436,2960 -64056,O=C(NCCC1=CCCCC1)c1ccc(F)cc1,0,0.14283098,20550 -64058,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.11830586,22088 -64060,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1,0,0.24145858,13343 -64070,CC(Cc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.5901925,1870 -64073,Nc1nc(NC(=O)/C=C/c2ccccc2)nn1-c1ccccc1,0,0.7406201,544 -64074,COc1ccc(OCCCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.18561526,17406 -64085,CCOc1ccc(C(=O)Nc2ccccc2C#N)cc1[N+](=O)[O-],0,0.54844564,2424 -64092,COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1,0,0.39244363,5929 -64101,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1,0,0.25973532,12107 -64114,S=c1[nH]nc(COc2ccccc2)n1Cc1ccccc1,0,0.2546638,12405 -64130,S=C(NCc1cccs1)Nc1ccccc1,0,0.27963036,10852 -64134,CC(C)CNC(=S)Nc1ccccc1F,0,0.183855,17525 -64138,O=C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,0,0.44566098,4388 -64139,Cc1cc(C)cc(NC(=S)NCCCN2CCOCC2)c1,0,0.3583992,7107 -64153,Cc1c(C(=O)NC(C(C)C)C(C)C)cccc1[N+](=O)[O-],0,0.28397882,10573 -64158,CC(C)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.2814982,10737 -64193,CC(C)(C)C(=O)NC(=S)N1CCCC1,0,0.30841208,9275 -64212,O=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.4079167,5467 -64218,CC(C)(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1,0,0.2470412,12950 -64236,CC(C)OC(=O)c1cccc(-c2ccc(C=O)o2)c1,0,0.37824258,6371 -64246,O=C(Nc1ccccc1F)C1CC1c1ccccc1,0,0.23595819,13731 -64263,Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)ccc1[N+](=O)[O-],0,0.4159971,5195 -64277,CCOCCCNC(=S)Nc1cc(C)cc(C)c1,0,0.41852063,5124 -64302,NC(=O)Cc1nc(-c2ccccc2)cs1,0,0.14468594,20428 -64362,Cc1ccccc1C(=O)NC(=S)NCCN1CCOCC1,0,0.27955016,10861 -64416,Cc1cc(Cl)ccc1NC(=S)NCc1ccco1,0,0.24655367,12989 -64449,COc1ccccc1NC(=S)NN1CCN(C)CC1,0,0.3394994,7849 -64475,CCOP(=O)(c1ccccc1)C(O)c1ccccc1,0,0.40387502,5588 -64477,S=C(NCCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.39417475,5880 -64496,CCNC(=S)Nc1ccc(OCC)cc1,0,0.27162302,11329 -64510,O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1,0,0.6476871,1219 -64525,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccccn1,0,0.34086102,7787 -64526,COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1OC,0,0.21474884,15175 -64545,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1,0,0.2511032,12652 -64553,CCC(CC)C(=O)NCCCN1CCOCC1,0,0.18221842,17660 -64554,COc1cccc2cc(C(=O)NCc3ccco3)c(=O)oc12,0,0.28095555,10768 -64557,Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1,0,0.3260264,8430 -64572,O=C(c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-])N1CCOCC1,0,0.32510775,8476 -64587,O=C(Nc1ccc(Cl)cc1F)C1CC1,0,0.17360729,18297 -64606,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)N2CCOCC2)cc1,0,0.13952781,20802 -64622,COc1ccccc1OCCOC(=O)Nc1ccccc1,0,0.29889312,9780 -64626,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCC2)cc1,0,0.20547755,15878 -64628,S=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1Cl,0,0.39253986,5923 -64631,COc1cccc(NC(=S)NCc2cccs2)c1,0,0.20963742,15541 -64656,Cc1csc(NC(=O)c2ccc(C)o2)n1,0,0.27584097,11071 -64661,CCN(CC)C(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC)c1C,0,0.28431326,10547 -64668,CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.23368216,13896 -64669,S=C(NCCc1ccccn1)Nc1cccc(Cl)c1,0,0.39631328,5796 -64688,COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)o2)nc1C,0,0.5684017,2144 -64696,COC(=O)c1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)OC)c1,0,0.31037107,9173 -64704,CCC(Oc1ccccc1)C(=O)NCCOC,0,0.14367016,20498 -64717,CCc1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.3233051,8584 -64721,COc1ccc(CCNC(=O)CSc2nnc(NC(C)=O)s2)cc1OC,0,0.11811768,22096 -64752,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)C(Cl)(Cl)Cl,0,0.48973715,3428 -64768,COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.47960368,3624 -64773,COC(=O)c1ccc(OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.3145559,9011 -64793,CCC(C(=O)Nc1ccccc1)c1ccccc1,0,0.28837168,10335 -64799,Cc1c([N+](=O)[O-])ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1C,0,0.18988796,17087 -64803,CCC(C)NC(=O)CCSCCC(=O)NC(C)CC,0,0.107011825,22635 -64819,COC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.18765518,17266 -64821,NS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,0,0.24187014,13318 -64845,CC(C)(C)c1ccc(/C=C/C(=O)Nc2ncccn2)cc1,0,0.4270531,4873 -64871,CCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.14927983,20113 -64894,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,0,0.16714147,18815 -64917,Cc1cc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1C,0,0.51122963,3017 -64927,CCNS(=O)(=O)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1,0,0.06829872,23906 -64933,CCCCC(CC)C(=O)NCC(C)NC(=O)C(CC)CCCC,0,0.14689392,20260 -64955,Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1,0,0.5116161,3009 -64956,COc1ccc(OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.21153879,15389 -64978,CCC(C(=O)Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.1893847,17122 -64980,CCOC(=O)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.2288907,14213 -64996,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1,0,0.22948796,14183 -65007,O=C(O)Cc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1,0,0.38077325,6297 -65008,O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)C2CCCO2)c1)C1CCCO1,0,0.16165969,19230 -65016,Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1,0,0.29729176,9866 -65020,COc1ccc(C(C)NC(=O)c2ccc(Br)cc2)cc1OC,0,0.4091042,5417 -65045,Cc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1,0,0.1728531,18367 -65077,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1Cl,0,0.481631,3595 -65091,Cc1cccc(OCC(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1,0,0.2007652,16251 -65096,CN(C)C(=O)COc1ccc(Br)cc1,0,0.24255846,13266 -65107,O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.31885976,8795 -65112,CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1,0,0.116930254,22156 -65124,Cc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-],0,0.34598944,7586 -65131,CC(C)NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.19186866,16946 -65134,CN(c1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.33700147,7966 -65158,CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1,0,0.2392236,13500 -65194,CC(NC(=O)CCCOc1ccc(Cl)cc1)c1ccccc1,0,0.3135898,9052 -65221,COc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1,0,0.33098996,8209 -65241,O=C(NC(=S)N1CCCCC1)c1cccs1,0,0.40598145,5523 -65266,COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1OC,0,0.5507958,2386 -65289,CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1,0,0.31227502,9101 -65294,CC(Cc1ccccc1)C(=O)Nc1ccccc1,0,0.2425153,13269 -65296,C[C@@H]1CC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.23342335,13915 -65309,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1,0,0.19243431,16896 -65312,Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1,0,0.22996031,14141 -65333,Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1,0,0.24648923,12994 -65352,CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12,0,0.18173568,17698 -65368,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O,0,0.12682186,21605 -65430,C[C@H]1CC[C@@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.23342335,13916 -65460,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1,0,0.31786278,8847 -65468,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.9367193,28 -65511,CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](COC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.3436665,7677 -65582,C[C@H]1CC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.23342335,13917 -65586,CCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC,0,0.12334801,21817 -65593,CC(Cc1ccccc1)C(=O)NCc1ccccn1,0,0.24316864,13221 -65599,Fc1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.21174692,15373 -65614,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC,0,0.11396307,22315 -65615,COc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC,0,0.32378122,8551 -65624,CC(C)(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,0,0.478852,3640 -65628,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)c(C)c1,0,0.35441053,7257 -65636,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.18447123,17494 -65649,COc1ccc(-c2ccc(CCC(=O)O)n2NC(N)=O)cc1,0,0.27326712,11232 -65679,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccc(Cl)cc2)cc1,0,0.3301856,8246 -65693,Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,0,0.16477147,18986 -65706,CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1,0,0.5731158,2077 -65713,COC(=O)Cn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21,0,0.05155862,24086 -65718,COc1ccccc1-n1c(SCC(=O)OC(C)C)nc2cccnc21,0,0.3359296,8011 -65730,CCc1cc2ccc(OC)cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18817346,17223 -65747,COc1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)c(OC)c1,0,0.10786643,22597 -65757,CS(=O)(=O)NCc1nnc(SCc2ccc(C(F)(F)F)cc2)o1,0,0.13716246,20961 -65788,NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,0,0.7975414,294 -65790,COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.1524732,19880 -65810,Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O,0,0.09209698,23254 -65833,COc1ccc2c(c1)c(CC(=O)OCC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.21083605,15436 -65851,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.12133884,21930 -65866,Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C,0,0.7254379,631 -65887,O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1cccc(F)c1,0,0.3135475,9056 -65891,Nc1nc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1,0,0.7262102,630 -65913,Cn1ncc(C#N)c1NC(=O)C1CC(c2ccccc2Cl)=NO1,0,0.2647122,11776 -65918,Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C,0,0.7297377,616 -65919,COCCNC(=O)c1cn(C(C)c2ccccc2F)nn1,0,0.21202505,15353 -65922,O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.19331324,16820 -65927,Cc1cc(C)c2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1,0,0.70077944,794 -65933,CC(C)Cc1nc2c(nnn2Cc2ccccc2F)c(=O)[nH]1,0,0.06829263,23907 -65937,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C)c1,0,0.3574167,7144 -65961,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.21368541,15248 -65968,COCCSc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1,0,0.20046778,16269 -65978,O=C(O)CCCNC(=O)CC1S/C(=N/N=C/c2ccccc2O)NC1=O,0,0.3464327,7569 -65990,Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.3670499,6776 -65995,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F,0,0.18246312,17635 -66010,O=c1[nH]c(SCc2cccc(Cl)c2)nc2[nH]ncc12,0,0.2353126,13779 -66015,NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.39081457,5981 -66026,Cc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1,0,0.11413714,22306 -66031,N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(N)=O,0,0.6360343,1327 -66041,Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1,0,0.117099,22150 -66043,CC(C)Sc1nnc(NC(=O)c2ccco2)s1,0,0.18169303,17702 -66068,Cc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.53224015,2670 -66100,CCc1ccc(Cc2cnc(NC(=O)C3=NCCN3)s2)cc1,0,0.36499906,6849 -66101,CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1,0,0.7570092,451 -66106,CC(C)(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1,0,0.112144314,22400 -66134,CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl,0,0.57716507,2027 -66136,O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(Br)c1,0,0.3148974,8993 -66149,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.1638916,19037 -66164,CN1CCN(C(=O)C2=C[C@H](c3ccc(Br)cc3)C[C@H](OCCCCO)O2)CC1,0,0.12693983,21595 -66165,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.1638916,19038 -66208,C[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.23864198,13539 -66214,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.17501882,18181 -66239,O=[N+]([O-])c1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1,0,0.29619265,9916 -66244,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.1734255,18316 -66254,CC(=O)Nc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1,0,0.42883098,4829 -66262,COc1ccc2oc(C(=O)Nc3nc4ccccc4[nH]3)c(C)c2c1,0,0.6807177,947 -66275,Cc1c(Cl)cccc1NC(=S)NN,0,0.49107713,3398 -66308,O=C(NNc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1,0,0.5456311,2463 -66335,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1,0,0.33927214,7860 -66339,COc1ccc(CCNC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1,0,0.1982279,16445 -66346,O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.36765143,6757 -66359,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O,0,0.7779682,367 -66362,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)cc2Cl)cc1,0,0.16107473,19276 -66374,N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.80357695,274 -66388,COC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2[nH]c1=O,0,0.7203364,659 -66406,Cc1ncc(CN2CCN(C(C)C)C(CCO)C2)s1,0,0.19220558,16916 -66428,Cc1ccc(NCc2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,0,0.37195426,6609 -66435,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.53071195,2689 -66441,O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14715086,20243 -66456,CCOP(=O)(OCC)c1ccc(O)cc1,0,0.31588036,8937 -66464,Cc1cc(C)cc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.18955994,17106 -66497,Cc1ccn(-c2cc(O)c(-n3ccc(C)n3)cc2O)n1,0,0.550289,2394 -66512,COc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1,0,0.37431943,6497 -66516,CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C(=O)O)cc2)o1,0,0.21551134,15119 -66521,COCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.2915287,10172 -66523,COc1ccccc1-c1nnc(N)s1,0,0.3172831,8872 -66534,COc1ccc2[nH]c(CN3CCN(CC(C)C)C(CCO)C3)c(C)c2c1,0,0.35247698,7333 -66547,COc1ccc(CC(=O)OC(C)CN2CCCCC2)cc1,0,0.2694928,11450 -66552,Clc1ccc(Cl)c(NC2=NCC(CBr)S2)c1,0,0.3257139,8445 -66563,COc1cc(OC)c(S(=O)(=O)NCc2cccnc2)cc1NC(C)=O,0,0.22584172,14429 -66590,Cc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)s1,0,0.36185175,6974 -66596,CC(C)N1CCN(Cc2ccncc2)CC1CCO,0,0.22889395,14212 -66598,O=C(c1cccc(Cl)c1)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.16692747,18830 -66640,CCCOC1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.06524168,23953 -66657,Cc1ccc(CN2CCN(Cc3cnc(C)s3)CC2CCO)cc1,0,0.25302047,12512 -66664,CSc1nnc(-c2cccs2)n1C,0,0.24367547,13189 -66679,COc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)o2)c1,0,0.24343516,13208 -66687,CCOC(=O)CC1(C)N2CC3(C)CN1CC(C)(C2)C3=O,0,0.1789251,17906 -66691,CCN1C(=O)CC(N2CCN(c3cccc(OC)c3)CC2)C1=O,0,0.1381671,20895 -66706,Cc1ccc(S(=O)(=O)NCCSc2ncccn2)cc1,0,0.21080142,15437 -66718,CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.41231588,5310 -66725,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.26177993,11975 -66739,CCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.7859262,338 -66754,O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCC1,0,0.24813324,12878 -66782,O=C(N/C(=C\c1ccccc1Cl)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.20759992,15703 -66784,Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)c2cccnc2)o1,0,0.8124173,249 -66791,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(OC)c3)ccc21,0,0.41574746,5203 -66819,COc1cc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2cc1OC,0,0.35655555,7174 -66832,COC(=O)C1(CCSC)NC(c2ccc(O)c(OC)c2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.15759157,19529 -66849,CCOC(=O)CNC(=O)c1cc(OC)cc(OC)c1,0,0.20188077,16169 -66851,Nc1nc(F)cc(N2CCCCCC2)n1,0,0.2591981,12142 -66853,COc1ccc(NC(=O)COc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.20491266,15934 -66863,COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-],0,0.30581093,9410 -66888,N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.25025153,12713 -66890,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.25899923,12154 -66893,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.18994498,17079 -66897,O=C(CN1CCC(C(=O)c2cccc(Cl)c2)CC1)Nc1cccc(C(=O)O)c1,0,0.14195156,20612 -66898,Cc1ccc(S(=O)(=O)c2nc(C)oc2N2CCOCC2)cc1,0,0.23400368,13877 -66900,CCc1ccc2c(c1)C1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2CC,0,0.16973615,18623 -66906,CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)c2c(F)cccc2F)CC1,0,0.30578315,9412 -66908,COc1cccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)c1,0,0.31615028,8930 -66933,Cc1ccc(SC(C)C(=O)NCc2ccncc2)cc1,0,0.1971359,16548 -66937,COc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.28093618,10770 -66965,Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.23610324,13718 -66978,Cc1cc(F)c(F)cc1C(=O)N1CCCC1,0,0.19785388,16480 -66997,CC(C)c1nnc(NC(=O)C2CCCO2)s1,0,0.16726522,18807 -67020,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1,0,0.28214747,10697 -67063,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16963455,18630 -67118,Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-],0,0.56273776,2221 -67126,CC(Cl)C(=O)NNC(=O)CNS(=O)(=O)c1ccccc1,0,0.1380046,20906 -67146,Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1,0,0.41775957,5141 -67148,Cc1cccc(Nc2ccc(NCc3ccccc3)nn2)c1,0,0.5092659,3061 -67154,O=C1CSc2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccc(Br)cc4)c3)cc2N1,0,0.33462292,8075 -67231,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cccc(C)c2)n1,0,0.11304985,22368 -67243,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1ccccc1[N+](=O)[O-],0,0.52573055,2786 -67246,CC(=O)Nc1ccc(NC=C(C#N)C#N)cc1,0,0.52282155,2837 -67249,CCCOC(=O)Nc1c(C)cccc1C(C)C,0,0.24042596,13415 -67251,C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.30098405,9675 -67255,COc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,0,0.5523944,2356 -67275,Cc1ccc(CSc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1,0,0.22227205,14667 -67309,O=[N+]([O-])c1ccc(F)cc1OCc1nc(-c2cccs2)no1,0,0.29232994,10127 -67312,CC(O)Cn1nc([N+](=O)[O-])nc1N,0,0.3315546,8188 -67318,CCOC(=O)C1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.16173334,19222 -67319,Cn1/c(=N\NC(=O)c2ccccc2Cl)sc2ccccc21,0,0.5086383,3070 -67358,O=C(N/N=C/c1cccs1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.38244313,6243 -67385,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1,0,0.22955072,14175 -67387,Cc1cc2ccccc2nc1SCC(=O)NC1CCCCC1,0,0.28886798,10311 -67388,CC(=O)CSc1ncnc2sc3c(c12)CCCC3,0,0.32943624,8279 -67479,CCOC(=O)c1sc(NC(=O)CCC(=O)O)nc1C,0,0.15204199,19921 -67495,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1C(F)(F)F,0,0.10699624,22636 -67497,OCCCC1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2F)C1,0,0.25172195,12596 -67504,Cn1cc(Br)c(C(=O)Nc2ncc(Br)s2)n1,0,0.28263417,10657 -67511,Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1,0,0.71689063,684 -67519,COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.29547966,9964 -67528,O=C(CC1SC(=O)N(Cc2ccccc2Cl)C1=O)Nc1nccs1,0,0.23956507,13473 -67533,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccccc2)nc2ccccc12,0,0.8851951,86 -67534,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1,0,0.12835814,21504 -67535,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(Cl)cc1Cl,0,0.5202641,2867 -67555,CSc1cccc(CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.26703748,11624 -67563,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)Nc1ccccc1,0,0.37157595,6626 -67579,COC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OC,0,0.23566808,13760 -67584,CC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccccc1,0,0.19382654,16784 -67610,CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.36729667,6765 -67648,O=C(NCCc1ccncc1)Nc1ccc(F)cc1,0,0.19744606,16525 -67667,C=C(C)CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.109796606,22502 -67669,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2cccc(SC)c2)CC1,0,0.20800047,15667 -67670,Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O,0,0.84865934,155 -67699,CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1,0,0.24102359,13373 -67704,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1OC,0,0.49803448,3271 -67719,Brc1cccc2sc(N3CCCC3)nc12,0,0.3046514,9469 -67729,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.18109752,17751 -67743,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncn[nH]2)c1,0,0.2269037,14357 -67754,Nc1ccc2cc(Br)ccc2c1,0,0.40469998,5568 -67788,NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.4794551,3629 -67793,O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1,0,0.60934013,1619 -67800,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.32798305,8341 -67826,CCC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C,0,0.24640952,13002 -67879,COC(=O)c1ccn(Cc2ccccc2Cl)n1,0,0.22468063,14504 -67880,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.09153907,23277 -67893,COc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)cc1,0,0.23946302,13479 -67933,CCSc1sc(CC)cc1C=O,0,0.4814771,3598 -67936,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.27875027,10889 -67939,COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1,0,0.36264235,6942 -67944,COc1cccc(C(=O)Nc2cc(C)nn2Cc2ccc(F)cc2)c1,0,0.3589462,7089 -68002,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.27907905,10878 -68004,Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2CCO)o1,0,0.27324608,11234 -68099,CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1,0,0.42538485,4922 -68101,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1,0,0.398615,5732 -68137,COc1ccc(OC)c(/C=N\NC(=O)CC(=O)NCCc2ccccc2)c1,0,0.2654233,11737 -68144,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)n3)N3CCC[C@@]23C1=O,0,0.30855376,9266 -68146,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc2c(c1)OCO2,0,0.12616797,21647 -68149,OCCC1CN(Cc2cccn2-c2nccs2)CCN1Cc1ccc(F)c(F)c1,0,0.2811292,10757 -68170,Cc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.21364146,15250 -68171,COc1ccc(/C=C/CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)cc1,0,0.3631766,6921 -68173,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)c(C)n1,0,0.27917215,10871 -68195,O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NC1CCS(=O)(=O)C1,0,0.12326339,21822 -68223,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1,0,0.29430923,10029 -68254,Cn1c(=O)c2nc3ccccc3nc2n(C)c1=O,0,0.47612342,3699 -68296,CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1,0,0.6609076,1106 -68307,O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.38585198,6142 -68335,Cc1cc(C)c(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1C,0,0.11630394,22191 -68363,Cc1cc(C(=O)NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.43794435,4596 -68365,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C,0,0.48769027,3471 -68405,C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccnc1,0,0.17289922,18364 -68406,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1cccc(F)c1,0,0.36004883,7048 -68415,Nc1nc(Cl)cc(N2CCCC2)n1,0,0.27567407,11083 -68418,O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.38210258,6257 -68424,Cc1ccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)cc1,0,0.26979756,11433 -68426,O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)NC1CCCCC1,1,0.15755202,19532 -68430,CCn1c(=O)cc(SCC(=O)Nc2cccc(C)n2)c2ccccc21,0,0.39495254,5842 -68439,O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccc1,0,0.61378205,1575 -68444,Cc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1C,0,0.3276689,8351 -68451,COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.17990167,17851 -68458,Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)nc1,0,0.36713374,6769 -68486,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(O)c3)N3CCC[C@@]23C1=O,0,0.33962724,7842 -68507,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(OC)cc1,0,0.23064563,14097 -68567,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12,0,0.18894373,17170 -68584,Cc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1,0,0.35453013,7250 -68588,COc1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.36303014,6927 -68604,COc1ccc(Nc2ccncc2[N+](=O)[O-])cc1,0,0.45771313,4104 -68609,Cc1ccc(-c2nc(Cl)nc3ccccc23)cc1,0,0.7149913,694 -68644,COc1ccccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.5020867,3205 -68651,C#CCOC(=O)CCCC(=O)NCCCCCCCC,0,0.16687901,18833 -68665,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(O)c2)CC1,0,0.20563877,15869 -68667,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2cc(C)cs2)CC1,0,0.14665754,20280 -68668,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OCC)c2O)CC1,0,0.4924425,3370 -68672,COc1ccccc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.52078867,2858 -68682,CCOc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1,0,0.3779071,6382 -68683,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.35231498,7339 -68692,Cc1ccc(S(=O)(=O)N(C)c2cc(S(N)(=O)=O)c(C)cc2C)cc1,0,0.2217208,14698 -68700,COc1ccc(CNn2c(-c3ccccc3F)nc3ccccc3c2=O)cc1OC,0,0.44737992,4345 -68745,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1,0,0.40339604,5600 -68759,CCOC(=O)N1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1,0,0.30240047,9591 -68781,CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)c1,0,0.28494406,10510 -68802,O=C(CCCn1c(SCc2ccccc2F)nc2ccccc2c1=O)NCC1CCCO1,0,0.10136317,22877 -68807,CC(=Nc1ccccc1)C1=C(O)CC(C)(C)CC1=O,0,0.17424218,18240 -68817,COc1ccc2[nH]c3c(=O)n4c(nc3c2c1)SCC4,0,0.307706,9313 -68822,C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)N(Cc2ccccn2)C1=S,0,0.17371571,18291 -68825,COc1ccc(/C=C2\CCc3ccccc3C2=O)c(OC)c1OC,0,0.8099226,258 -68831,COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.378563,6363 -68837,O=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.29424524,10032 -68850,CCCN1C(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2C1Nc1cccc(C(C)=O)c1,0,0.2992043,9763 -68884,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.24445881,13146 -68890,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NC(C)C)cc1,0,0.26918602,11474 -68896,Cc1ccsc1CN1CC(=O)N(c2c(C)cccc2C)C1=S,0,0.24288025,13242 -68898,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.2656629,11724 -68900,CCCN1CNC(=S)N(c2ccccc2C)C1,0,0.2723304,11291 -68902,CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.2362952,13703 -68941,CCN(CC)C(=O)Oc1ccc2ccccc2c1Br,0,0.35737675,7147 -68988,CCCSc1nnc(NC(=O)c2ccco2)s1,0,0.19772086,16498 -69000,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C,0,0.43727243,4608 -69008,CC1CCCC(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1C,0,0.28436723,10543 -69020,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccccc1F,0,0.6755214,991 -69031,COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c(OC)c1,0,0.09959888,22954 -69036,CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.29082406,10211 -69052,c1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1,0,0.6108216,1603 -69053,O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl,0,0.36831886,6734 -69063,NC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.57788974,2020 -69070,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.13939582,20810 -69077,CCOc1ccc(NC(=S)N2CCN(CC(=O)NC(C)C)CC2)cc1,0,0.1915916,16971 -69082,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1,0,0.11355285,22341 -69091,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.29151103,10176 -69103,CC(=O)c1cccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1,0,0.43493792,4666 -69106,COc1ccc(CCNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.21336685,15265 -69128,Fc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.47187847,3779 -69161,Cc1ccc(C2CCN(C(=S)NC(C)(C)C)C2)cc1,0,0.2386086,13542 -69178,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.13172083,21318 -69181,O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.16944563,18641 -69265,NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.10719388,22628 -69275,COc1cc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.4134515,5281 -69283,Cc1cccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1C,0,0.15645964,19590 -69295,Cc1nnc(NC(=O)CSc2nc(CC(C)C)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.11830017,22089 -69305,CCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O,0,0.14482358,20418 -69315,Cc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1,0,0.23677158,13679 -69349,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O,0,0.27647942,11039 -69358,COc1cc(/C=N/O)ccc1OCc1ccccc1Cl,0,0.59577256,1795 -69360,O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.43323097,4706 -69385,CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,0,0.3626402,6943 -69391,COc1ccc(CC(=O)N/N=C(/C)c2ccco2)cc1,0,0.24862874,12848 -69402,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1,0,0.3085929,9264 -69408,CC(=O)Nc1ccc(Br)c2ccccc12,0,0.37603492,6436 -69415,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(F)c(Cl)c1,0,0.23259571,13964 -69447,COc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.33734444,7947 -69448,CCc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(CC)ccc3n2)cc1,1,0.71560514,692 -69496,COc1cc2c(cc1OC)C(c1cccc(C)c1)CC(=O)N2,1,0.5909053,1863 -69498,CN1CCN(C(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)CC1,0,0.31965452,8750 -69503,Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1,0,0.2990309,9774 -69519,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccoc2)C1,0,0.28108844,10762 -69540,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.18346217,17550 -69546,CCCC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.24843515,12862 -69547,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,0,0.62049073,1492 -69552,CCOC(=O)C1(Cc2ccccc2)CCCN(CCO)C1,0,0.25207013,12566 -69555,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C,0,0.20108715,16225 -69573,CCCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.15307595,19835 -69591,COc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)cc1,0,0.53979814,2544 -69592,CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.22624673,14396 -69594,COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.4049509,5555 -69602,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.13240449,21292 -69615,Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2)C1=O,0,0.63001245,1384 -69619,CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S,0,0.2050709,15921 -69625,Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.28339955,10606 -69663,CCOC(=O)C1(Cc2ccccc2)CCN(CC2CC=CCC2)CC1,0,0.22419497,14540 -69665,CCOc1ccccc1CN1CCN(Cc2csc(C(C)=O)c2)CC1CCO,0,0.21078002,15439 -69673,CSc1ccccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.34677568,7549 -69674,CCc1ccc(CN(C)C(=O)CCc2nnc(CCc3ccccc3OC)o2)nc1,0,0.22563195,14444 -69678,CCCCOc1ccc2c(c1)C(=O)c1cc(O)ccc1-2,0,0.69814074,818 -69686,Cc1ccc(NC(=O)NNC(=O)c2ccccc2)cc1,0,0.26636496,11674 -69705,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.24194531,13313 -69716,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)CC(C)(C)O)CC1,0,0.25667128,12281 -69723,Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3O)c(=O)c2c1C,0,0.71459913,696 -69734,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2cccc(O)c2)c1O,0,0.6307553,1375 -69742,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1,0,0.69587237,831 -69743,Cc1cc(=O)[nH]c(N/N=C/C=C/c2ccccc2)n1,0,0.6115958,1597 -69755,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.5139277,2958 -69759,Cc1nc2ccccc2nc(=O)c1NNc1ccc([N+](=O)[O-])cc1,0,0.53754383,2581 -69762,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccccc1Cl,0,0.8694889,110 -69778,CCOc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)cc1,0,0.34013546,7820 -69791,COc1ccc(C(CC(=O)NCC(OC)OC)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.27837464,10909 -69792,Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=O)CCC(=O)O,0,0.19039422,17047 -69821,CCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(OC)cc32)cc1,0,0.764048,419 -69833,C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O,0,0.33494723,8050 -69869,COc1ccc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1,0,0.5834325,1945 -69876,COc1ccc(C2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)cc1OC,0,0.7579712,444 -69896,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCO2)cc(OC)c1,0,0.14079079,20721 -69899,CCOc1ccccc1CN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.2587764,12167 -69911,CN(C)CCn1c(N)nc2ccccc21,0,0.23981139,13453 -69913,Cc1c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c(=O)n(-c2ccccc2)n1C,0,0.31119323,9141 -69915,O=C(N/N=C/c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccncc1,0,0.3259527,8433 -69934,CC(C)(CO)CNC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.14185525,20624 -69944,CCN(CCn1cccn1)Cc1nc(-c2ccccc2)no1,0,0.13149104,21331 -69946,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1,0,0.32296106,8599 -69955,O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccc([N+](=O)[O-])s1,1,0.52944565,2710 -69960,Clc1ccc(-c2nc(C3CCCCC3)no2)cc1,0,0.1611986,19267 -69962,COc1ccc(CC2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)cc1,0,0.71726775,679 -69975,CNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.4452432,4401 -69979,Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.3815574,6272 -70009,Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1,0,0.36518756,6840 -70015,Cc1cc2c(cc1C)-c1c(ssc1=Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)N2,0,0.8536801,144 -70021,COc1cc2c(cc1N/C=C(\C#N)c1nc(-c3ccccc3)cs1)oc1ccccc12,0,0.87477726,101 -70054,C=CCS(=O)(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.35613978,7188 -70055,CCC1CCCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.2451871,13095 -70083,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,0,0.16512391,18961 -70119,Cc1ccc2c(c1)N(C(C)C(=O)NCc1ccccn1)C(=O)CO2,0,0.18975264,17092 -70124,COc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.34212214,7742 -70134,O=C(Nc1ccc(O)cc1C(=O)O)c1cccs1,0,0.1782194,17963 -70140,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.22971371,14165 -70160,Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1,1,0.6651528,1068 -70168,CC(C)OC(=O)C1CC(C)(O)C(=O)C(C(=O)OC(C)C)C1c1ccc([N+](=O)[O-])cc1,0,0.07821717,23680 -70170,COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC,0,0.4535024,4196 -70176,N#Cc1ccccc1COC(=O)c1cccnc1N,0,0.2681764,11541 -70199,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C,0,0.21930699,14883 -70200,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.16703688,18822 -70203,Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1,0,0.1740856,18254 -70215,COc1ccc(CCN(C(=O)/C=C/C(=O)O)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.17903145,17902 -70225,COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.46627426,3899 -70238,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(OC)c1,0,0.14155655,20653 -70239,CCCCCCNC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.30827948,9284 -70270,CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.3454325,7607 -70274,Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1Cl,0,0.21557474,15115 -70287,Cc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1,0,0.4705193,3806 -70292,COc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)cc1O,0,0.37916923,6351 -70293,Cc1cccc(S(=O)(=O)N2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.19610925,16616 -70306,CCS(=O)(=O)n1nc(-c2ccco2)nc1N,0,0.19545372,16665 -70317,Cc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.19804733,16464 -70325,CCOc1ccc(OCC)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.2814878,10740 -70372,Cc1c(C(c2ccc(Cl)cc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.43129,4757 -70385,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCC1CCCO1,0,0.18147549,17726 -70395,Cc1cc(C)cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1,0,0.29760483,9853 -70400,CSc1ccccc1C(=O)N(C)Cc1ccccc1,0,0.31857944,8807 -70418,CC(CCn1cccn1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.31471288,9003 -70422,CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO,0,0.28926995,10284 -70437,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.32564119,8449 -70452,Cc1cc(C)cc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.7095844,731 -70461,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC,0,0.32100305,8688 -70494,COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c1,0,0.8542142,141 -70515,Cc1cccc(C)c1NC(=S)N(CCN1CCCCCC1)Cc1ccco1,0,0.30628714,9386 -70555,Cc1cc(C)c(NC(=O)CCn2nnc3ccccc32)c(C)c1,0,0.23975891,13456 -70592,COc1ccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)cc1OC,0,0.08796008,23400 -70616,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2Cl)cc1,0,0.23078616,14089 -70651,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccon2)c(OC)c1,0,0.3465229,7565 -70692,COC(=O)Cn1c(=O)c(=O)n(CC(=O)OC)c2ccccc21,0,0.21329272,15269 -70706,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.18049367,17807 -70721,COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OCc1cccc(C(=O)O)c1,0,0.5971641,1773 -70723,COc1cccc(OC)c1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.38583988,6143 -70733,Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]c(=O)c12,0,0.05510573,24055 -70754,Cn1cc(C(=O)NCCO)c(=O)c2ccccc21,0,0.19299112,16849 -70769,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1C,0,0.53046364,2695 -70783,COc1cccc(C(=O)NC(=O)Nc2cc(C)on2)c1,0,0.22679666,14366 -70801,COc1ccc(OC)c(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c1,0,0.2568278,12272 -70877,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCC(C)CC2)c(OC)c1,0,0.20950465,15558 -70878,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.24533069,13078 -70889,CC(C)Cn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.27097854,11363 -70893,CCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.20365788,16042 -70907,COc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.33925164,7861 -70914,CC(=O)c1ccc(NC(=O)c2noc3c2CCC3)cc1,0,0.1766491,18063 -70924,Cc1ncc([N+](=O)[O-])n1CC(=O)NCCc1ccccc1,0,0.13485302,21127 -70928,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O,0,0.23695032,13663 -70929,Cc1nc2ccccc2nc(C)c1=NOCc1cccc(F)c1,0,0.5171979,2904 -70943,CC(O)CNC12CC3CC(CC(C3)C1)C2,0,0.42145997,5036 -70958,COc1ccc2c(c1)CCc1c(C(=O)N(C)c3ccccc3)noc1-2,0,0.5396215,2546 -70992,O=C(Nc1ccccc1Cl)Nc1cccnc1Cl,0,0.33480474,8059 -71002,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(OC)cc1,0,0.29019883,10245 -71019,Fc1ccc(CO/N=C2\CCCc3nonc32)cc1,0,0.24927759,12791 -71026,COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.32747772,8357 -71028,COc1ccccc1NC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1ccccn1,0,0.56085855,2242 -71054,C/C(=N\NC(=O)CNc1cccc2ccccc12)c1ccccc1,0,0.47332633,3751 -71074,NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.35967624,7060 -71075,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.3536267,7290 -71088,N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=NN12,0,0.1925902,16884 -71089,COC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(N)s1,0,0.17458752,18213 -71119,CNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1,0,0.3952394,5832 -71125,CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1,0,0.47308868,3754 -71128,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCC(C)C,0,0.5504397,2391 -71138,O=C(O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.22287475,14629 -71141,Cc1ccc(NC(=O)C2SC(=Nc3ccccc3)C(C(=O)Nc3ccc(Cl)cc3)=C2N)cc1,0,0.6809704,944 -71145,COc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1,0,0.3946594,5854 -71155,Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)c1,0,0.363594,6904 -71158,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2)cc1,0,0.21129,15403 -71224,O=S(=O)(NC(=NCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.42889053,4827 -71232,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1,0,0.6654683,1065 -71247,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)c(Cl)cc1Cl,0,0.23458979,13838 -71251,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.5603645,2250 -71252,Cc1cccc(NC(=O)CCSc2ccccc2)c1C,0,0.17596735,18104 -71256,NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.29926416,9759 -71267,CCOc1cc(CO)cc(Br)c1OCC(N)=O,0,0.14078444,20722 -71268,O=C(O)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1,0,0.18077296,17782 -71293,COc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.27627486,11052 -71301,COc1cccc(OC)c1C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.6732114,1010 -71304,COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.5383517,2568 -71317,CCOc1cc(S(=O)(=O)NCc2cccnc2)c(C)cc1C,0,0.2621378,11948 -71341,CC(C)N(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.26116574,12014 -71387,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl,0,0.15070908,20009 -71388,Cc1cccc(NC(=O)CC2CC(C)OC2=O)c1,0,0.16673847,18847 -71390,Cc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.12615311,21648 -71398,CN(C)c1ccnc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0,0.7652536,414 -71403,COc1cccc(CNC(=O)CCC2CCCN(C/C=C/c3ccccc3OC)C2)c1,0,0.45393097,4188 -71427,Cc1ncc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.20755939,15710 -71466,COc1c(C)cc(C(=O)C2CCCN(C(=O)C3=C(C)OCCO3)C2)cc1C,0,0.46247876,4000 -71467,CC(=O)c1cccc(CN2CCN(C3CCCC3)C(CCO)C2)c1,0,0.18163486,17711 -71474,CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1,0,0.24691717,12960 -71475,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.28736305,10389 -71529,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccc(OCCO)cc2)C1,0,0.32863823,8308 -71535,COc1cccc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)c1OC,0,0.15942171,19383 -71539,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3Cl)sc2n1,0,0.3957937,5816 -71566,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.40595052,5524 -71660,O=C(Nc1ccc(OCC(F)(F)C(F)F)cc1)c1ccncc1,0,0.27113932,11355 -71672,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccccc1F,0,0.38985234,6012 -71673,O=C1N/C(=N/O)S/C1=C/c1cccc([N+](=O)[O-])c1,0,0.6293262,1391 -71683,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccncc2)CC1,0,0.3256714,8448 -71739,CCC(CC)C(=O)NCc1ccc(Cl)cc1,0,0.21524802,15144 -71750,COc1ccc2[nH]c(CN3CCN(C(C)C)C(CCO)C3)c(C)c2c1,0,0.34319952,7699 -71792,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F,0,0.24369855,13188 -71793,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2ccccn2)cc1,0,0.20777908,15688 -71799,Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.106081225,22682 -71821,COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1,0,0.89148533,70 -71822,O=C(NNc1cccc(Cl)n1)Nc1ccc(F)cc1,0,0.29727125,9867 -71829,CCOCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.18864597,17196 -71845,CCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.1916859,16963 -71848,COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1O,0,0.37344852,6535 -71881,COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1,0,0.412277,5311 -71887,CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.24591482,13036 -71891,Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1,0,0.3465769,7562 -71897,COc1ccc(OC)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1,0,0.61606765,1548 -71904,COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC,0,0.5842055,1937 -71905,N/C(=N/OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.2740711,11186 -71913,CCNC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl,0,0.1877864,17251 -71916,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(C)=O)c1,0,0.282853,10647 -71922,N/C(=N\OC(=O)c1cccnc1)c1ccccc1Cl,0,0.3335,8118 -71930,CCOC(CNC(=O)c1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1)OCC,0,0.23897348,13517 -71941,CCC(C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O,0,0.16960178,18632 -71944,CCCOc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1,0,0.41613156,5189 -71962,COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.6883763,887 -71966,CCc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.38636917,6126 -71973,CC(C)(C)c1cc(OS(C)(=O)=O)ccc1O,0,0.34415558,7651 -71978,CCC(=O)Nc1cccc2ccccc12,0,0.308593,9263 -71982,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,0,0.25561887,12357 -72001,CCCCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccco1,0,0.16498257,18970 -72031,CCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.24698997,12956 -72037,Cc1ccc(SCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.16382848,19045 -72038,CCOC(=O)COc1cc([N+](=O)[O-])cc2cccnc12,0,0.63698226,1321 -72050,CCCOP(=O)(OCCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.18660249,17346 -72057,Cc1cc(NN)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.3715592,6627 -72059,O=C(O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.46577922,3914 -72087,COc1ccccc1Nc1nc(N)nc(CN2CCCCC2)n1,0,0.42678472,4882 -72100,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=NCc1ccncc1,0,0.2730272,11251 -72126,Cc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)c1,0,0.16936389,18648 -72129,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,0,0.35606867,7193 -72134,OCC(O)CN(c1ccccc1)c1ccccc1,0,0.46463832,3953 -72136,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21,0,0.34541056,7608 -72147,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3C(=S)NC)cc1,0,0.2506313,12678 -72175,Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O,0,0.103822984,22779 -72206,COc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1,0,0.5539828,2336 -72228,CSc1nc2ccc(Br)cc2[nH]1,0,0.235651,13762 -72244,O=C(O)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl,0,0.052023314,24084 -72274,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1,0,0.2504892,12690 -72277,CCC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.10383973,22777 -72299,Cc1ccccc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.2458052,13045 -72307,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)cc1Cl,0,0.12143282,21925 -72311,Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C(=O)NNC(=O)C2CC2)CC1,0,0.0666519,23935 -72315,O=C(NCc1ccccn1)C1CC(c2ccccc2O)=NO1,0,0.38800442,6074 -72327,CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-],0,0.20305337,16093 -72371,O=C(NNc1cccc(Cl)n1)Nc1ccccc1F,0,0.2285021,14253 -72385,CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)c1,0,0.33015805,8247 -72418,CCOC(=O)CSc1nc(N)nc(C)c1Cl,0,0.28787506,10362 -72428,CC(=O)NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl,0,0.34379187,7669 -72431,Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3)ccc21,0,0.21415369,15216 -72433,CCCC1Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.24017517,13430 -72441,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C(=O)O,0,0.42629996,4896 -72443,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.36222476,6958 -72455,COc1ccc(N(C(C)C(=O)N/N=C(\C)C(C)(C)C)S(C)(=O)=O)cc1,0,0.28168818,10723 -72460,Cc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.30627212,9388 -72463,Cc1cc(Cl)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OCC(N)=O,0,0.19143142,16985 -72471,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.4129935,5288 -72487,C/C(O)=C(\N=Nc1cc(C)ccc1O)C(N)=O,0,0.2561181,12328 -72492,CCc1ccccc1NC(=O)CC1SCCNC1=O,0,0.21554562,15117 -72503,COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.7861672,334 -72541,CC1CCN(CC(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCC(C)CC2)CC1,1,0.44837105,4318 -72543,Cc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.20766155,15697 -72549,CCCNCc1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br,0,0.32206255,8632 -72560,COc1cc(C=O)c(Cl)cc1OCC(N)=O,0,0.37617177,6432 -72567,C/C(=C\c1ccccc1)C(=O)Nc1nccs1,0,0.421383,5040 -72576,CC(=O)c1c(-c2ccc(C)cc2)nc2c3ccccc3ccn12,0,0.744921,515 -72578,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1C,0,0.21525694,15142 -72580,CCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1ccccc1,0,0.20909485,15582 -72583,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccnc1,0,0.34411737,7656 -72599,COc1ccccc1-c1nc(C#N)c(N2CC(C)CC(C)C2)o1,0,0.25271204,12529 -72617,CC(C)Oc1ccccc1OCCCOc1cccc2cccnc12,0,0.5578898,2288 -72627,Cc1ccnc(NC(=O)c2ccco2)n1,0,0.24516237,13097 -72644,CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.19463149,16719 -72666,Cc1cccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)c1,0,0.24917932,12799 -72676,CN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(F)cc1,0,0.1910716,17001 -72682,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCC2C(=O)O)cc1,0,0.16376229,19050 -72689,Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1,0,0.07356208,23790 -72716,CCC(=O)Nc1nnc(-c2cccs2)s1,0,0.21859396,14933 -72725,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(NC(=O)C(C)C)cc1,0,0.33537096,8030 -72734,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.18753242,17275 -72750,CCOc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.36968565,6689 -72753,CCOc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1,0,0.3265567,8400 -72794,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1Cl,0,0.6346406,1336 -72811,COc1cc(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OCC(=O)O,0,0.32418105,8530 -72819,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)CC1,0,0.26650843,11662 -72836,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccccc2)cc1,0,0.25465944,12407 -72844,CCCc1ccc(OCCNC(=O)C2CCCCC2)cc1,0,0.17372468,18287 -72860,O=C(CSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12701757,21592 -72864,O=C(NCCSc1ccccc1)c1ccc(CN2CCOCC2)cc1,0,0.22471063,14501 -72885,COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1ccccc1Cl,0,0.44391394,4437 -72897,CC(C(=O)NCC1CCCO1)c1ccc([N+](=O)[O-])cc1,0,0.1297153,21435 -72907,CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,0,0.2529726,12514 -72935,C/C(=N\NC(=O)C(N)=O)c1cccc([N+](=O)[O-])c1,0,0.19661918,16581 -72938,CCNS(=O)(=O)c1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1,0,0.14993893,20064 -72962,NS(=O)(=O)c1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.30682394,9355 -72968,CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.33475614,8061 -72974,CSc1cccc(NC(=O)COc2ccccc2C)c1,0,0.2014851,16199 -72986,O=C(O)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1,0,0.16863257,18707 -72994,CN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O,0,0.33475614,8062 -72997,O=C1Nc2ccccc2Sc2ccccc21,0,0.6001479,1731 -73004,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.4009654,5676 -73013,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1,0,0.25575942,12351 -73022,CC(=O)/C(N=Nc1cc(C)ccc1O)=C(\C)O,0,0.37501392,6471 -73027,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)COc2ccc(Br)cc2C)c1,0,0.38483542,6174 -73046,CCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2s1,0,0.64982665,1200 -73048,Cc1nc(NC(=S)NC(=O)c2cncc(Br)c2)ccc1Br,0,0.35505706,7234 -73067,COc1ccc(N=C2S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1,0,0.45697302,4115 -73086,CCOC(=O)c1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2,0,0.752093,479 -73090,C=CCc1cc(C=O)cc(OC)c1OCc1ccc(C(=O)O)cc1,0,0.4033712,5601 -73099,COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C,0,0.57950056,1996 -73100,COc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.23498662,13802 -73106,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.16539434,18946 -73121,O=Cc1ccccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.65620273,1142 -73132,COc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1,0,0.70790064,743 -73168,COc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1,0,0.32959488,8269 -73182,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(N)(=O)=O)c2C)cc1,0,0.29200906,10143 -73212,CCc1ccccc1Nc1nc2ccccc2n1CC,0,0.51295775,2980 -73230,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SCC2,0,0.16562092,18924 -73232,Cc1ccccc1CSc1nn2c(=O)c(C)nnc2s1,0,0.17462131,18208 -73245,CCOC(=O)C1CCN(Cc2c(O)c3ccccc3oc2=O)CC1,0,0.21022841,15488 -73253,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1OC,0,0.19825308,16440 -73258,CC(C)n1c(-c2ccncc2)n[nH]c1=S,0,0.17012614,18583 -73278,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O,0,0.22146755,14717 -73296,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.33733556,7949 -73304,COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1,0,0.1582889,19482 -73305,COc1cccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])c1,0,0.21192645,15359 -73313,COc1ccc(CC(=O)NCCC2=CCCCC2)cc1,0,0.122593306,21872 -73339,Cc1ccccc1NC(=S)NCC1CCN(C(C)c2ccccc2)C1,0,0.19910282,16381 -73349,Cc1cc(C(=O)Nc2ccon2)c(C)o1,0,0.306425,9377 -73365,CC1CCCCN1C(=O)COc1ccccc1F,0,0.14027344,20748 -73369,Cc1c(Cl)cccc1NC(=O)NCc1ccc(F)cc1,0,0.21233477,15336 -73398,Cc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)c(C)c1,0,0.57271844,2083 -73443,COc1cc2c(cc1OC)C(C)N(C(=S)NC(=O)c1ccccc1)CC2,0,0.50669956,3103 -73456,COc1ccc(-c2csc(C)n2)cc1Br,0,0.32326782,8586 -73462,CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.28920972,10286 -73465,Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1C(=O)O,0,0.37394106,6516 -73466,CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1,0,0.6180291,1522 -73477,COc1ccccc1N1CCN(c2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])CC1,0,0.26580283,11716 -73564,CNC(=S)Nc1ccc(C(N)=O)cc1,0,0.39167336,5955 -73568,COc1ccc(OC)c(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1,0,0.5306728,2690 -73597,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cc(F)ccc3C)sc2n1,0,0.43276894,4716 -73613,O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1,0,0.27260777,11278 -73615,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.3491565,7447 -73640,Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1,0,0.40100896,5673 -73657,COc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1O,0,0.12313565,21830 -73661,CCC(Cc1ccccc1)NCc1c(C(=O)O)c(C)n(Cc2ccccc2)c1C,0,0.23093219,14083 -73664,COc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.14371905,20493 -73666,COc1cc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCO)cc(OC)c1OC,0,0.47448403,3731 -73670,NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,0,0.18802941,17242 -73674,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1)OCC,0,0.32409465,8533 -73695,CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c1ccccc1C,0,0.71713316,683 -73719,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.6025634,1712 -73725,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1,0,0.4050094,5553 -73762,CCC(CC)C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1,0,0.16579252,18908 -73768,CCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,0,0.12860253,21493 -73773,COc1ccc(/C=C/C(=O)N(C)C2CCCCC2)cc1Br,0,0.48341295,3557 -73776,O=C(NCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1,0,0.21996105,14836 -73785,CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N,0,0.4298113,4800 -73788,O=C(O)CCCn1cc(NC(=O)COc2ccccc2[N+](=O)[O-])cn1,0,0.13746177,20946 -73798,CCOC(=O)c1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1,0,0.29621112,9915 -73806,COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.31932518,8764 -73816,CCc1cccc(CC)c1NC(=O)c1ccccc1,0,0.3264416,8403 -73817,CCOC(=O)c1c(-c2ccc(C)s2)csc1N,0,0.43198928,4732 -73824,O=C(Nc1ccc(F)c(Cl)c1)Nc1cnccn1,0,0.3176692,8853 -73828,Cc1oc(CC(C)C)cc1C(N)=O,0,0.27228612,11296 -73832,CC1CC(=O)N(c2ccc(NCCc3ccc(O)cc3)c([N+](=O)[O-])c2)C1=O,0,0.1452897,20378 -73846,CCOc1ccccc1N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.44247895,4474 -73863,CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1,0,0.3208848,8699 -73879,COC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC,0,0.19306885,16843 -73881,S=C(NCC1COc2ccccc2O1)Nc1ccccc1,0,0.34513313,7620 -73895,O=C(O)CCCNS(=O)(=O)/C=C/c1ccccc1,0,0.3465241,7564 -73897,CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1,0,0.581932,1967 -73902,Cc1cccc(C)c1NC(=S)N(CCc1ccncc1)C(C)C,0,0.27450684,11151 -73924,CCOc1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.2462091,13015 -73926,CCOc1ccccc1NC(=S)NCCc1ccccc1,0,0.44991636,4283 -73935,Cc1cc(C)cc(C(=O)NCCCc2ccccc2)c1,0,0.34309128,7705 -73958,CSc1nc(C)cc(Oc2ccccc2)n1,0,0.29963776,9737 -74012,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.3671569,6768 -74054,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1,0,0.5945366,1809 -74058,Cc1ccc(CSCCNC(=O)c2ccc(C)cc2)cc1,0,0.18990178,17085 -74072,CC1CN(C(=O)c2ccc(COc3ccccc3Br)o2)CC(C)O1,0,0.2703386,11395 -74075,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S,0,0.20135218,16209 -74098,COC(=O)c1ccccc1-c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1,0,0.55609703,2313 -74099,CCOc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.25291088,12521 -74102,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O,0,0.24535434,13074 -74105,Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2893999,10280 -74140,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccccc1,0,0.12806606,21519 -74166,Cc1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C,0,0.1348305,21130 -74170,Cc1ccc(NC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.3162588,8919 -74177,COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)ccc1O,0,0.499783,3244 -74179,O=C(O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.16309844,19101 -74181,NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12,0,0.6898705,879 -74200,CC(=O)Nc1ccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,1,0.3131685,9071 -74210,CN1CCC(=NOc2ccc([N+](=O)[O-])cc2)CC1,0,0.4262925,4898 -74212,COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC,0,0.47827813,3652 -74229,O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1,0,0.33672598,7982 -74233,O=[N+]([O-])c1ccccc1S(=O)(=O)n1cnc2ccccc21,0,0.3697129,6684 -74239,CCOc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.19422545,16754 -74242,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.38916957,6034 -74250,CC(C)/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.29936677,9755 -74273,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21,0,0.26843706,11527 -74287,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccncc2)c(C)c1,0,0.21526408,15141 -74299,COc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Br,0,0.3300327,8253 -74317,CCCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.19449322,16732 -74325,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1,1,0.5936237,1829 -74335,CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.4282683,4842 -74353,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.20472498,15948 -74354,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1C,0,0.05365459,24073 -74369,O=c1cc(Nc2cccc(Br)c2)[nH]c(=O)[nH]1,0,0.35505927,7233 -74387,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1cccc(F)c1,0,0.12363901,21803 -74414,Cc1ccc2oc(-c3cccc(N)c3)nc2c1,0,0.50137484,3215 -74415,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.2075856,15705 -74430,Cc1nn(Cc2c(F)cccc2Cl)c(C)c1[N+](=O)[O-],0,0.37590134,6439 -74450,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)ncn1,0,0.22818936,14276 -74454,CCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.21703334,15025 -74461,Cc1noc(C)c1CCC(=O)O,0,0.118149914,22094 -74523,COc1ccc(-c2nnn(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1,0,0.13287921,21257 -74548,O=C1CC(Sc2ncccc2C(=O)O)C(=O)N1,0,0.1036924,22786 -74557,O=C(O)CCC(=O)NNC(=O)c1cccs1,0,0.15575679,19640 -74581,COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccccc1,0,0.5058208,3122 -74585,COc1ccc(C(=O)NCc2nnc(SC)n2Cc2ccccc2)cc1,0,0.15424058,19750 -74610,CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1)CS(=O)(=O)C2,0,0.2309684,14078 -74625,O=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1C=Nc1ccc(F)cc1,0,0.49021947,3417 -74629,Oc1c(Cl)cc(Cl)cc1CNn1cnnc1,0,0.26566818,11723 -74644,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12,0,0.4595532,4067 -74648,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccc(F)c3)C2)cc1,0,0.5279991,2739 -74658,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cc(F)c(F)cc4Cl)C3SC2)s1,0,0.09980691,22948 -74680,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.22536601,14459 -74687,Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-],0,0.28605115,10448 -74692,COc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.2177071,14977 -74701,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC,0,0.11719814,22145 -74722,O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(O)cc1,1,0.90273935,53 -74732,COc1cccc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1,0,0.12638777,21633 -74733,CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1,0,0.3224624,8617 -74737,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1,0,0.3867708,6116 -74738,NC(=S)N=Nc1c(O)n(CCCl)c2ccccc12,0,0.6241372,1451 -74746,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.24727574,12937 -74763,COc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,1,0.18927568,17138 -74782,NC1=NN=C(N2N=C(c3ccccc3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.48932374,3434 -74784,CC(C)NC(=O)CN1CCC(c2ccccc2)C(O)C1,0,0.21450748,15196 -74803,Nc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.4238866,4958 -74825,COc1ccc(C)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.32617915,8422 -74847,CN1CCCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.343752,7672 -74905,CC(=O)Nc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.30581662,9409 -74915,CC1CCCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.22137427,14723 -74929,O=C(NCCc1ccc(Cl)cc1)c1cnccn1,0,0.25704452,12253 -74932,Cc1cc(F)ccc1NC(=O)c1cccnc1,0,0.23478593,13827 -74949,Cc1ccccc1CSc1ncnc2ccccc12,0,0.40971592,5398 -74972,CCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0,0.2536955,12469 -74994,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.24651748,12992 -74999,Clc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Br,0,0.44037166,4529 -75028,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)CC(C)C,0,0.0798597,23632 -75040,CCNC(=O)CC1S/C(=N/N=C(\C)c2ccccc2)NC1=O,0,0.1665633,18855 -75051,COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.5720312,2092 -75058,CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.20660138,15788 -75064,CC(C)N(C(=S)Nc1cccc(C(F)(F)F)c1)C(C)c1ccccn1,0,0.24538009,13072 -75074,CC(C)CC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.17550685,18146 -75083,COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.32335535,8581 -75090,Cc1cccc(/C(N)=N/OC(=O)Cc2ccccc2)c1,0,0.29910162,9769 -75120,Cc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,0,0.29846016,9801 -75127,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccccc1Cl,0,0.4937853,3341 -75137,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccccc1,0,0.47731403,3675 -75166,CCOc1ccccc1NC(=O)C(C)CC,0,0.22147726,14716 -75169,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1,0,0.1891906,17152 -75188,Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1,0,0.40656573,5506 -75212,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccccc2)n1,0,0.33031738,8240 -75218,CC(C)(C)c1csc(N/N=C/c2cccnc2)n1,0,0.26142946,11999 -75228,O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31,0,0.13948673,20805 -75244,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.18523556,17432 -75252,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13456821,21151 -75253,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2cc(Cl)ccc2OC)cc1,0,0.24694863,12957 -75279,Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl,0,0.22471242,14500 -75281,CCOC(=O)C1CCN(C(=O)N(CC)CC)CC1,0,0.19058248,17035 -75319,CCc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.29705215,9881 -75320,Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.20771965,15692 -75322,CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.44078457,4519 -75361,COc1ccc(-c2ccc(=O)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.38164127,6270 -75368,CCC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.1692676,18660 -75376,COc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.43443823,4678 -75377,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.37131953,6639 -75379,CCCCC(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.342726,7725 -75383,CCOC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.14339533,20518 -75398,Cc1cccc(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2C)c1,0,0.07817302,23681 -75399,Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)cc1,0,0.2144119,15199 -75409,O=C(O)CCCCCNCc1c(Cl)cccc1Cl,0,0.17932619,17879 -75410,O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1,0,0.21487127,15168 -75445,Cc1cc(C)cc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.38700992,6109 -75519,CCOC(=O)CSc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-],0,0.32709008,8380 -75520,c1ccc(-c2nc3ccccn3c2NC2CCCC2)nc1,0,0.50066096,3229 -75521,CCN(CC)C(=O)CCCc1c[nH]c2ccccc12,0,0.15781522,19515 -75531,COCCSc1ccccc1C(=O)N1CCCC(C)C1,0,0.16651218,18860 -75535,Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1,1,0.78934103,323 -75552,CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.3727812,6563 -75574,O=C(Cc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.23354103,13904 -75595,COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)cc1,0,0.4256383,4915 -75610,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.24267146,13260 -75634,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(OC)cc1Cl,0,0.2041913,16000 -75645,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.28217554,10696 -75662,C/C(=N\NC(=O)CC#N)c1cc2ccc(O)cc2oc1=O,1,0.6311105,1368 -75666,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1,0,0.52078676,2859 -75677,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1,0,0.12230335,21887 -75692,COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.1832259,17566 -75704,CCN(CC)c1ccc(/C=N/N=C(N)N)c(O)c1,1,0.7302886,611 -75711,Cc1cc(C)cc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.35082978,7388 -75740,S=C(NC1CCCC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.27472717,11136 -75757,COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC(=O)O,0,0.6767008,980 -75804,N#Cc1c(N)n(-c2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12,0,0.5070581,3097 -75811,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.28922027,10285 -75819,O=C(COc1cccc(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1602535,19328 -75828,COc1cc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc(OC)c1O,0,0.5046135,3145 -75831,CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1,0,0.2053617,15890 -75833,S=c1nc[nH]c2c1[nH]c1ccc(Cl)cc12,0,0.42947823,4812 -75835,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccccc2-c2ccccc2)cc1,0,0.6273282,1423 -75883,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1COc1ccc(F)cc1,0,0.44372937,4442 -75904,COc1cccc(/C=N/NC(=O)CNC(=O)c2cccs2)c1O,0,0.6627954,1092 -75905,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)c1,0,0.4853476,3514 -75908,CC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2C)cc1,0,0.24960016,12765 -75925,O=C(N/N=C/c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.5016681,3214 -75926,CCOC(=O)c1ccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)cc1,0,0.28406093,10569 -75961,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.7953572,300 -75963,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c1,0,0.6264281,1430 -75972,O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccccc12,0,0.36483303,6858 -76005,O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1,0,0.29574227,9945 -76010,Cc1ccccc1CN(c1ccc(C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1)S(C)(=O)=O,0,0.3729018,6556 -76024,Cc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])cc1C,0,0.16986017,18611 -76029,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.2379924,13586 -76060,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccc(C)cc1,0,0.41965824,5088 -76065,COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.82100403,220 -76100,Cc1ccc(C(=O)NCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)s1,0,0.24324222,13218 -76101,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,0,0.4154329,5212 -76119,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,0,0.10961974,22510 -76125,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1,0,0.4061487,5518 -76154,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1,0,0.3907563,5986 -76157,CCOc1ccc(C(=O)NNC2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC,0,0.24786666,12894 -76163,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2)s1,0,0.09262859,23226 -76175,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1,0,0.63139606,1366 -76188,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.5004383,3234 -76198,COc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.42970288,4803 -76218,O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.5841161,1938 -76247,O=C(NCc1ccccc1)c1cc(=O)c2ccccc2o1,0,0.20224398,16149 -76257,Cc1c(NC(=O)Cc2cccs2)cccc1[N+](=O)[O-],0,0.30330098,9547 -76270,O=c1oc2ccccc2cc1-c1ccccc1,0,0.55792964,2285 -76271,CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1[N+](=O)[O-],0,0.25582215,12350 -76278,Cc1ccsc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O,0,0.49138585,3392 -76288,CCC(CC)NC(=O)CC(c1ccccc1)c1ccccc1,0,0.2516159,12610 -76360,Cc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.39460015,5858 -76373,CCOc1cccc(NC(=O)/C(C#N)=C\c2cccnc2)c1,0,0.48321798,3563 -76378,COC(=O)C1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,0,0.24159446,13337 -76389,CCCCNC(=S)NC(C)(C)CO,0,0.44008958,4537 -76390,COc1ccccc1NC(=O)CCC(=O)OCc1ccc(Cl)cc1,0,0.1390192,20837 -76392,CCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.5454673,2464 -76394,Cn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.38770396,6083 -76401,CC(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.23113789,14067 -76408,CCOC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1,0,0.27982998,10837 -76415,Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)n1,0,0.75213104,478 -76416,CCOC(=O)COc1ccc(C(=O)CC)cc1OC,0,0.18495129,17454 -76418,CC(C)CCOc1ccccc1C(N)=O,0,0.25547534,12364 -76447,C(=N\N1CCN(c2ccccc2)CC1)\c1ccncc1,0,0.16861966,18709 -76463,O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.19452454,16731 -76529,CCNC(=S)NS(=O)(=O)c1ccc(F)cc1,0,0.2209659,14754 -76530,CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.24447386,13144 -76542,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21099164,15424 -76557,CCOc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.32345408,8573 -76576,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1,0,0.40056208,5689 -76596,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2Cl)c1,0,0.19873787,16403 -76602,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.9474304,20 -76609,O=C(O)CCCn1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1,0,0.18154658,17720 -76636,Cc1ccc(CNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1,0,0.22398396,14558 -76644,CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.31789622,8845 -76674,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N(C)C)cc1,0,0.40518388,5549 -76682,Cc1cc(C)cc(N(C(C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.2718089,11319 -76693,Cc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)Nc1ccccc1,0,0.24175967,13329 -76728,COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1,0,0.10495845,22737 -76763,CC1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,0,0.3856719,6148 -76775,CC(C)C(=O)Nc1ccc(Br)cc1Cl,0,0.18295324,17591 -76787,COc1ccc(Br)cc1C(=O)Nc1cccc2ncccc12,0,0.5925283,1842 -76816,CCOc1ccc(NC(=O)NC(C)CC)cc1,0,0.15775384,19517 -76825,C=C(C)CC(c1ccccc1)N(C(C)=O)c1ccco1,0,0.24170935,13333 -76830,NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,0,0.18642399,17359 -76834,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)c1ccc(Br)cc1,0,0.36871314,6720 -76841,COC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O,0,0.08384701,23530 -76850,COc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1,0,0.39786795,5757 -76881,CC(=O)c1ccc(OCCOc2ccc(Cl)c3cccnc23)cc1,0,0.6212533,1481 -76882,CCn1cc(C(C)NC(=O)Nc2ccccc2C(=O)OC)c(C)n1,0,0.15633819,19599 -76912,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.089528814,23348 -76940,C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1,0,0.18145993,17728 -76950,O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.18531431,17429 -76953,COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.12257401,21874 -76957,CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2,0,0.45503023,4159 -76959,CCCCCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1,0,0.33108917,8204 -76960,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)s1,0,0.17196397,18436 -76962,COCCCNC(=S)NNC(=O)c1ccccc1Br,0,0.47281277,3761 -76972,Cc1nc(SCc2ccc(OCCC(C)C)cc2)n[nH]1,1,0.2396225,13468 -76978,CNC(=O)C(=O)Nc1ccc(C)cc1C,0,0.1367935,20992 -76985,CCOc1ccccc1NC(=O)Nc1ccc(Br)cc1C,0,0.3476649,7513 -76991,CCOc1cc(S(=O)(=O)n2ccnc2)ccc1Cl,0,0.27393076,11192 -77000,CCOC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1,0,0.18267909,17615 -77006,COCC(=O)NNC(=S)Nc1cccc(C)c1C,0,0.16559604,18930 -77007,COc1ccc(NC(=S)NCc2cccnc2)cc1OC,0,0.27545223,11102 -77017,COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-],0,0.4368495,4620 -77023,COC(=O)COc1ccc(-n2cnnn2)cc1,0,0.09244674,23235 -77035,COc1cc(CO)ccc1OCC(=O)Nc1ccc(Br)cc1,0,0.2552857,12371 -77067,CC1CCCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.29965338,9735 -77114,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccco1,0,0.26765037,11581 -77142,CC(=O)N(C)c1ccc(NC(=S)NCC(C)C)cc1,0,0.2558731,12346 -77144,CN(C)CCNC(=O)Nc1ccc(F)cc1F,0,0.16413747,19022 -77163,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O,0,0.3528554,7316 -77190,Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1C,0,0.41265535,5298 -77215,CCOc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.25365704,12472 -77220,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2F)oc1NCc1cccnc1,0,0.52277046,2838 -77229,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.26671624,11648 -77243,Cc1ccc(NC(=O)CSCc2ccco2)cc1,0,0.14787742,20209 -77250,CC1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.13900462,20838 -77264,COC(=O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.2203966,14798 -77316,COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1,0,0.20957997,15551 -77327,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,0,0.16165191,19231 -77369,Cn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1,0,0.33413112,8098 -77372,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.25728047,12241 -77380,CS(=O)(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.25198752,12574 -77409,COCCCNC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.47879288,3642 -77417,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.20523326,15901 -77432,CCCCc1ccc(NC(=S)NCc2ccccc2OC)cc1,0,0.36329877,6917 -77456,CCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1,0,0.28418764,10559 -77467,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1,0,0.39819723,5747 -77485,O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.41454735,5248 -77496,COc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1,0,0.37495035,6476 -77498,COc1ccc(N2CCN(C(=O)c3ccc(SC)cc3OC)CC2)cc1,0,0.47413248,3736 -77518,COCc1cc(C)n(CC(=O)OC)c(=O)c1C#N,0,0.18906954,17163 -77539,COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.47814116,3654 -77559,COc1ccc(NC(=O)N2CCCCCC2)c(OC)c1,0,0.16128112,19260 -77570,COCC(C)NS(=O)(=O)c1ccccc1,0,0.23096743,14079 -77591,COc1ccc(C)cc1NC(=S)NN1CCN(C)CC1,0,0.37770438,6389 -77607,Cc1ccc(C)c(-n2c(-c3cccnc3)n[nH]c2=S)c1,0,0.35483384,7244 -77613,COc1ccccc1NC(=S)NCCc1ccc(F)cc1,0,0.3507316,7392 -77635,Clc1ccc(OCCSc2ncccn2)c(Br)c1,0,0.26788232,11566 -77642,CCc1nc(SCC(=O)Nc2nnc(CC(C)C)s2)n[nH]1,0,0.21536106,15131 -77665,COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.21631014,15073 -77684,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2)c1C,0,0.15972467,19361 -77692,CC(C(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.29083848,10209 -77695,Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1,0,0.29015493,10249 -77696,O=C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.5920429,1846 -77702,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.1714842,18487 -77724,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCC1CCCO1,0,0.14109193,20692 -77739,CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1F,0,0.28713822,10397 -77763,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3)nc2n1,0,0.24002245,13438 -77812,Cc1ccccc1C(=O)NCC(=O)Nc1ccccc1C(F)(F)F,0,0.22308001,14618 -77819,CCCCNC(=O)c1ccccc1NC(=O)CCC,0,0.18040617,17812 -77839,CCn1nnnc1NCc1cccc(Cl)c1,0,0.17950319,17872 -77852,Cc1ccc(O)c(NC(=O)C2CCCCC2)c1,0,0.3083866,9279 -77853,CCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1,0,0.20154083,16195 -77865,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1,0,0.26623246,11683 -77868,COC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.10981615,22500 -77879,Cc1csc(Nc2ccc(Cl)cc2)n1,0,0.33445552,8089 -77888,CCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.20765835,15698 -77892,Cc1cc(CNC(=O)COc2ccccc2F)c2ccccc2n1,0,0.3364431,7995 -77898,O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc2c(c1)OCO2,0,0.34027988,7813 -77929,COC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.19348025,16809 -77939,CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1,0,0.19964807,16337 -77955,Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.4661644,3900 -77977,CCOC(=O)C1CCCN(C(=S)Nc2ccc(F)cc2)C1,0,0.18059354,17800 -77984,CN(C)C(=S)c1ccc(N(C)C)cc1,0,0.3640183,6889 -77990,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.12819603,21508 -78007,O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F,0,0.23105146,14073 -78015,COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.27812725,10928 -78022,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1,0,0.27001497,11418 -78029,CCOc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,0,0.3737672,6523 -78034,Cc1c(NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-],0,0.19119929,16996 -78035,CN(c1ccc([N+](=O)[O-])cc1C(N)=O)C1CCCCC1,0,0.2406184,13403 -78037,COC(=O)c1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1,0,0.26794052,11561 -78052,CCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.4926845,3363 -78079,CC(O)CNCCCCOc1ccc(OCc2ccccc2)cc1,0,0.1808226,17776 -78081,CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.142582,20569 -78082,CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F,1,0.73174506,601 -78109,CC(C)Cn1c(-c2ccncc2)n[nH]c1=S,0,0.14510812,20392 -78118,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.23724687,13641 -78122,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.1610682,19277 -78124,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Br)n1,0,0.3190362,8786 -78133,Cc1cc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1Cl,0,0.27491316,11128 -78137,Cc1cc(C)cc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c1,0,0.35525426,7223 -78148,COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C,0,0.39094853,5976 -78150,COCCNC(=S)N1CCCC(CO)C1,0,0.30404496,9496 -78155,CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC,0,0.4348123,4669 -78186,CC(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.3438307,7666 -78198,Cc1nc(NC(=O)c2cccs2)ccc1Br,0,0.45462245,4171 -78226,Nc1ncnc(Oc2ccccc2F)c1[N+](=O)[O-],0,0.43183133,4737 -78227,O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1,0,0.44357798,4447 -78237,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCCC1,0,0.18910654,17160 -78256,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,0,0.2970989,9878 -78259,O=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccccc12,0,0.26217762,11946 -78261,NS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.38685796,6113 -78267,COc1cccc(NC(=O)C(=S)NC2CCCCC2)c1,0,0.37604165,6435 -78293,O=C(NCCCO)NC(=S)c1cccc2ccccc12,0,0.33841977,7903 -78335,COC(=O)c1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.41621226,5186 -78343,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)c1ccncc1,0,0.9452996,23 -78344,Fc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1,0,0.38752457,6090 -78374,O=C(c1ccco1)N1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,0,0.359388,7072 -78413,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.49691024,3285 -78425,CCOC(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1,0,0.17305814,18349 -78430,COc1cccc(CNC(=S)Nc2cc(OC)ccc2OC)c1,0,0.4055895,5540 -78455,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(Cl)cc1,0,0.08670971,23447 -78459,CCCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.10571515,22698 -78513,Cc1cccc(NC(=O)Nc2cnccn2)c1,0,0.29680723,9893 -78536,Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,1,0.89988256,57 -78542,COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1,0,0.2809312,10771 -78551,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)cc1,0,0.49433786,3334 -78577,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C(N)=O)CC2)c1,0,0.13961735,20796 -78611,COCCNC(=O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.16596124,18894 -78641,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.15182747,19932 -78644,CC1CCc2c(C(=O)Nc3ccccn3)csc2C1,0,0.33454338,8082 -78646,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.4121162,5317 -78743,Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)s1,0,0.1814879,17724 -78750,COc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1,0,0.28713772,10398 -78761,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.16060093,19305 -78780,CCOC(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.16325358,19094 -78795,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.19345284,16810 -78820,COc1cccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.20457876,15959 -78834,CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.142776,20552 -78862,Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12,0,0.377582,6393 -78890,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.15641467,19591 -78907,CN(c1ccc(C(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1,0,0.3616924,6986 -78913,COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,0,0.2663317,11678 -78914,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.58440304,1931 -78924,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OCC)c(OCC)c1,0,0.27595246,11064 -78936,COC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.2780847,10931 -78940,Cc1cccc(NC(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)n1,0,0.44962883,4293 -78943,Cc1cc(NC(=O)Cn2ccc([N+](=O)[O-])n2)no1,0,0.15358196,19795 -78952,Cc1ccc(NC(=O)CCC(=O)NNC(=O)C(C)(C)C)c(C)c1,0,0.10957879,22515 -78960,COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.22091693,14757 -78961,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc(OC)c1O,0,0.69673663,826 -78965,C=CCn1c(CC(C)(C)C)nc2ccccc21,0,0.27480525,11133 -78980,CCCc1cc(=O)[nH]c(N/N=C/C=C\c2ccccc2)n1,0,0.43009353,4791 -78981,Cc1occc1C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.5726826,2084 -78992,O=C(CCc1nc(-c2ccccc2Cl)no1)NCc1ccco1,0,0.1646752,18992 -78998,COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.26396394,11832 -79000,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.18476686,17470 -79007,O=C(O)COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.19004846,17073 -79013,COc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1,0,0.33568755,8020 -79017,COCCCNC(=O)c1ccccc1C(F)(F)F,0,0.204754,15943 -79034,CCOC(=O)N1CCN(C(=O)CN(c2ccccc2)S(C)(=O)=O)CC1,0,0.15894073,19428 -79036,CN(C)S(=O)(=O)Nc1cccc(Br)c1,0,0.23487322,13812 -79042,COc1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.19765708,16502 -79069,N/C(=N\OC(=O)CCC1CCCC1)c1ccccc1,0,0.1924194,16899 -79094,Cc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.22063245,14773 -79122,CCc1cccc(C)c1NC(=O)C1CC=CCC1C(=O)O,0,0.19329488,16822 -79142,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccco1,0,0.42812458,4845 -79144,COc1ccccc1-c1c(C)[nH]n2c(=O)c(Cc3ccccc3)c(C)nc12,0,0.6188528,1515 -79147,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1,0,0.13510709,21111 -79167,COc1ccc2c(CCNC(=O)Nc3ccccc3)c[nH]c2c1,0,0.44399035,4433 -79172,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.45696327,4116 -79173,O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1,0,0.10911145,22540 -79182,O=C(Nc1ccc(Br)cc1)Nc1ccccc1F,0,0.2501552,12717 -79196,CNC(=S)NNc1nncc2ccccc12,0,0.38323388,6218 -79210,CCOc1ccc2nc(NC(=O)NC3CCCCC3)sc2c1,0,0.3490001,7461 -79213,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.08321849,23554 -79236,CC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.40730542,5486 -79237,CN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1,0,0.18076955,17785 -79253,COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1,0,0.3013656,9655 -79264,CCOc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O,0,0.62210435,1471 -79269,O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O,0,0.23595622,13732 -79294,CCCCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1,0,0.10786185,22598 -79301,CCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1,0,0.57369536,2067 -79305,CC1CCCc2sc3ncn(N)c(=N)c3c21,0,0.38714087,6105 -79334,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.17329,18331 -79357,COc1cc(NC(=S)Nc2ccccn2)cc(OC)c1OC,0,0.47900984,3636 -79360,C=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,1,0.43964723,4547 -79398,Cc1cc(NCCc2ccc(Cl)cc2)n2ncnc2n1,0,0.37111863,6648 -79403,Fc1ccc(-c2nc(-c3cccs3)no2)cc1,0,0.22497194,14475 -79429,CCOc1ccc(N2C(=O)CNC2=S)cc1,0,0.2088277,15603 -79430,Cc1ccc(CCC(=O)Nc2ccccc2F)s1,0,0.26809064,11551 -79465,Cc1cc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)no1,0,0.11382938,22328 -79467,COC(=O)c1ccccc1NC(=O)C(=O)NCc1ccncc1,0,0.23924585,13496 -79474,COc1ccc(C(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)cc1Br,0,0.4425948,4471 -79487,COc1ccc(C(=O)N2CC3(C)C4CCC3(C)C2(C#N)C4)cc1OC,0,0.23972762,13461 -79492,O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1,0,0.12628023,21641 -79496,O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)cc1,0,0.32514822,8475 -79508,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.07164161,23837 -79532,CCN(CC)c1ccc(O)c(C=Nc2ccc(C)c(C)c2)c1,0,0.85975325,133 -79535,Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.49783564,3273 -79536,COc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1,0,0.28491756,10513 -79544,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(N)=O,0,0.20970023,15533 -79548,COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)=O)cc1,0,0.6416831,1274 -79549,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1F,0,0.23834491,13563 -79587,COc1cccc(OC)c1C(=O)NCCSC1CCCCC1,0,0.22502838,14470 -79601,CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.33171093,8182 -79637,Cc1cccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.25192463,12577 -79652,COc1ccc(NC(=S)Nc2ncccc2C)cc1OC,0,0.33717355,7958 -79664,S=C(NCc1ccco1)Nc1ccc(Br)cc1Cl,0,0.37020126,6673 -79665,N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.25890678,12157 -79683,CC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.39856473,5735 -79695,N/C(=N\OC(=O)c1cc(Br)ccc1Cl)c1cccnc1,0,0.32155174,8658 -79718,Cc1ccc(OCC(=O)NCCO)c(Br)c1,0,0.15648553,19588 -79724,Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12,0,0.44740817,4343 -79750,Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)c(C)c1,0,0.17372228,18289 -79751,CN(CCCOc1ccccc1Br)Cc1ccccc1,0,0.34036443,7809 -79774,COC(=O)c1ccccc1NC(=O)Nc1cccc(C)n1,0,0.2453102,13081 -79777,O=C(NCc1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.26537788,11744 -79779,Cc1ccc(NC(=O)NN2CCOCC2)cc1,0,0.20328239,16071 -79782,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1,0,0.8892725,77 -79786,CCC(CC)C(=O)Nc1ccc(C)cc1O,0,0.19329499,16821 -79789,Cc1ccc(NC(=S)NCCc2ccccc2)nc1,0,0.41107345,5360 -79791,CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.34344357,7690 -79810,CC(C)C(NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.13416584,21188 -79838,Cc1scc(C(=O)NNC(=O)CCC(=O)O)c1C,0,0.16230564,19163 -79871,COc1ccc(Br)cc1CNn1c(C)n[nH]c1=S,0,0.17060988,18548 -79888,CCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.2390705,13507 -79893,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0,0.1569038,19562 -79895,Cc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1,0,0.24782404,12897 -79923,CCOC(=O)CSc1ncccn1,0,0.24874094,12835 -79931,CCOCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2934999,10071 -79936,CCOC(=O)N1CCN(C(=O)C(=O)NN)CC1,0,0.27762258,10962 -79943,COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O,1,0.721801,648 -79951,N/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.34832144,7482 -79957,CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1,0,0.41451013,5251 -79977,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc21,0,0.23572347,13755 -79981,COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1,0,0.40577587,5529 -79982,Cn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1,0,0.46020916,4047 -79992,COC(=O)Cc1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.3108854,9155 -80001,COC(=O)c1ccccc1NC(=O)NC1CCCC1,0,0.17171654,18458 -80002,COc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.32252106,8614 -80007,Cc1cccnc1NC(=S)NCc1ccco1,0,0.19961008,16342 -80018,CCOc1nc(NCCO)nc(Nc2ccccc2F)n1,0,0.43153122,4749 -80021,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.29257062,10112 -80026,CC(=O)Nc1cccc(N=NN2CCCCC2)c1,0,0.316188,8924 -80031,COCCCNC(=S)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1,0,0.2915287,10173 -80071,O=C(COC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.09342712,23199 -80075,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1,0,0.28366563,10589 -80084,CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.17295142,18358 -80092,CCOC(=O)c1ccccc1NC(=O)CSc1nncn1C,0,0.13075586,21371 -80096,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.23428354,13853 -80097,Cc1cccc(OCCn2c(=O)oc3ccc(C)cc32)c1,0,0.32436618,8518 -80116,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.07937664,23647 -80119,COc1ccccc1NC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)o1,0,0.25170997,12599 -80121,CCC(C)(C)NC(=O)CN(CCc1cccc(C)c1)C(=O)c1csnn1,0,0.18686332,17324 -80134,Clc1ncn(CCOc2ccccc2)c1Cl,0,0.28338346,10608 -80141,Cc1cc(C)nc(N2CCCC(C(=O)NC(C)C)C2)n1,0,0.23568252,13757 -80158,Cc1ccccc1NC(=O)Nc1ccccc1C(N)=O,0,0.25057214,12682 -80159,CCOc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.32794857,8344 -80163,COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1,0,0.23233172,13982 -80165,COc1ccc(CNC(=O)Nc2cc(C)ccc2C)cc1,0,0.3286749,8306 -80204,FC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1,0,0.229929,14145 -80205,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.24985114,12745 -80220,CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.23702826,13654 -80244,Fc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1Cl,0,0.2643882,11799 -80247,CCc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.23318675,13931 -80254,O=C(COc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1,0,0.3112105,9140 -80271,Cc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1,0,0.20347704,16054 -80284,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(O)CC1,0,0.2138714,15233 -80302,COc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1,0,0.24313813,13224 -80305,CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.43516392,4661 -80311,CCNC(=S)/N=C(\N)Nc1nc(C)c2cc(C)ccc2n1,0,0.40567163,5534 -80315,CCC(C)(C)NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.16993417,18604 -80325,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1,0,0.36322647,6919 -80363,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)cc1,0,0.34002745,7824 -80368,COc1cc(NC(=S)Nc2ccc(OC(F)F)cc2)cc(OC)c1,0,0.48466876,3531 -80378,CCC(C)(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.2098972,15520 -80382,COc1ccc(NC(=S)Nc2ccccc2SC)c(OC)c1,0,0.42614907,4901 -80400,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c(C)c1,0,0.25479907,12398 -80413,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.45535162,4150 -80423,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.23063241,14099 -80445,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1,0,0.19852711,16422 -80457,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C,0,0.44171533,4498 -80481,CCc1ccc(N2CC(C(=O)OC)CC2=O)cc1,0,0.16941795,18644 -80484,Cc1cc(C)c(CSc2ncnc3nc[nH]c23)c(C)c1,0,0.38231474,6246 -80496,Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1,0,0.60979855,1615 -80500,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1,0,0.7421001,533 -80503,CCC(C)NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.15085082,20004 -80505,COc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c(OC)c1C,0,0.71421456,701 -80518,CC1CCCCN1C(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.23140691,14050 -80520,CC(C)CN(CC(C)C)C(=O)Nc1ccc(F)cc1F,0,0.23154938,14039 -80538,C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1,0,0.61768055,1529 -80541,COC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.19501638,16698 -80545,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCCC1,0,0.25952482,12129 -80551,Cc1ccc(C(=O)CSc2nc(C(C)C)nc3ccccc23)cc1,0,0.4612222,4025 -80555,COc1cccc(NC(=O)Nc2nccc(C)n2)c1,0,0.32822537,8326 -80559,COc1ccccc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.25830892,12190 -80562,C=CCN(c1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(C)(=O)=O,0,0.28207776,10706 -80568,Cc1cc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)ccc1F,0,0.2553806,12366 -80579,CC(C)CNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14192034,20617 -80587,CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1,0,0.28528398,10488 -80590,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1Cl,0,0.36628988,6804 -80631,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)NCc1ccc(Cl)cc1,0,0.2498517,12744 -80651,Cc1ccc(NC(=O)NCc2ccncc2)cc1Cl,0,0.28027824,10812 -80663,COc1ccc(CSCC(=O)NCCC(C)C)cc1,0,0.08686184,23439 -80679,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C,0,0.45411733,4178 -80680,CC(O)c1cccc(NC(=O)CCCc2ccccc2)c1,0,0.21452199,15195 -80682,COc1ccc(NC(=O)Nc2ccon2)c(OC)c1,0,0.17509079,18176 -80684,CCc1cc2ccccc2nc1Cl,0,0.35766286,7133 -80702,CN(C)c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.33768132,7934 -80705,COc1ccccc1Oc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.7201421,661 -80724,COCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.2780801,10932 -80728,COc1cccc(C(=O)Nc2ccccc2OC(F)(F)F)c1,0,0.31793734,8841 -80747,Cc1ccccc1NC(=O)NNC(=O)OC(C)(C)C,0,0.1301463,21407 -80757,CC1CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC(C)O1,0,0.6676707,1055 -80766,COc1ccc2nc(N/C(N)=N/C(=S)Nc3c(C)cccc3C)nc(C)c2c1,0,0.8110896,251 -80771,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OCC(N)=O)ccc32)cc1,0,0.26079533,12032 -80777,COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1,0,0.22123094,14736 -80783,Cc1cccc(NC(=O)Nc2ccccn2)c1C,0,0.23529327,13782 -80784,CCC(CC)NC(=O)Nc1ccccc1C(F)(F)F,0,0.17546013,18149 -80787,NS(=O)(=O)c1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.13679498,20991 -80798,Cn1nccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.2245087,14515 -80803,C=CCNC(=O)Nc1cc(Cl)ccc1OC,0,0.1637744,19049 -80812,Cc1ccc(N2C(=O)C3C=NNC3C2=O)cc1,0,0.1688267,18695 -80821,CCCCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.3556239,7216 -80837,O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.10954539,22518 -80843,Cc1ccc(O)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0,0.6719285,1025 -80880,COc1cccc(NC(=O)Nc2ccccc2Br)c1,0,0.2926465,10111 -80902,S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,0,0.27971843,10846 -80905,O=C(NCc1cccs1)Nc1cc(Cl)ccc1Cl,0,0.22386079,14564 -80928,O=C(Nc1ccc(F)c(Cl)c1)NC1CC1,0,0.20446423,15970 -80957,COc1ccc(NC(=O)c2c(Cl)cnn2C)c(C)c1,0,0.333899,8109 -80973,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.3043709,9486 -80983,C=CCSc1nc(C)c(CCC(C)C)c(=O)[nH]1,0,0.08662992,23453 -80999,Cc1nc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.39283845,5915 -81005,CCC(O)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.16492592,18978 -81020,COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc1,0,0.2663019,11681 -81036,CCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.35374373,7285 -81067,CCOc1ccc(NC(=S)NNC(=O)CC(C)O)cc1,0,0.31541014,8960 -81076,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1,0,0.18065365,17797 -81080,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1C,0,0.19135292,16990 -81082,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NCc1ccccc1,0,0.14370011,20496 -81085,COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1,0,0.18166697,17707 -81091,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1,0,0.7566178,454 -81120,CSc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)cn1,0,0.28066194,10791 -81130,CC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.12897277,21475 -81131,CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1cccc(Cl)c1Cl,0,0.30635795,9382 -81134,CCOC(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1,0,0.43752554,4600 -81154,COc1ccc(CCNC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.28360385,10592 -81156,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)cc1F,0,0.3219241,8640 -81158,CCOC(=O)c1ccc(NC(=O)NCCc2ccccc2OC)cc1,0,0.25119483,12643 -81162,CCC(COC)NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.15128961,19975 -81174,O=C(NNC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1,0,0.24738477,12929 -81178,CCOCC(=O)N(CC)Cc1ccccc1,0,0.10486782,22740 -81190,CC(=O)N1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1,0,0.30366635,9517 -81206,COc1ccccc1C(=O)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1,0,0.3558024,7209 -81209,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCCC1,0,0.2957566,9942 -81210,Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1,0,0.1088937,22550 -81221,CN(Cc1cnccn1)Cc1nc(Cc2ccccc2Cl)no1,0,0.26710793,11616 -81225,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCSCC1,0,0.21237426,15333 -81232,COc1ccccc1C(=O)C1CCCN(C(=O)c2cccnc2SC)C1,0,0.18810931,17233 -81236,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.51385415,2959 -81237,COCC1CCCCN1Cc1cn[nH]c1-c1ccc(OC)cc1OC,0,0.32445145,8515 -81244,C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,0,0.27962106,10856 -81297,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)(C)CO)cc1,0,0.21875183,14921 -81298,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,0,0.34191534,7749 -81327,CCn1cc(CNCc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)cn1,0,0.61486435,1564 -81352,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.61958945,1505 -81401,OCC1(Cc2ccccc2)CCN(Cc2cnn(-c3ccccc3F)c2)CC1,0,0.3265685,8399 -81418,O=C(/C=C/c1ccco1)c1ccccc1O,0,0.7060319,757 -81424,COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccc(OC)c(OC)c2)CCOCC1,0,0.45360598,4192 -81427,CCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.05913702,24024 -81442,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,0,0.35405123,7271 -81443,CCN(CC)C(=S)NC(=O)Cc1ccccc1,0,0.32712558,8377 -81453,CC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,0,0.22595899,14414 -81466,Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.55955607,2262 -81469,COc1ccc(N(C(C)C(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1,0,0.6652999,1067 -81491,CC(C)CNC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1,0,0.16418499,19017 -81492,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)cc1,0,0.22209598,14679 -81494,O=C(NCc1ccncc1)Nc1cccc([N+](=O)[O-])c1,0,0.24231088,13284 -81531,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1,0,0.63992786,1285 -81557,CC(C)=CCN1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.22296777,14625 -81559,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1,0,0.31034568,9175 -81561,CCN(CC)C1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)C1,1,0.35028657,7410 -81584,CCc1ccc(CN(C)Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)nc1,0,0.3419482,7747 -81612,Cc1c(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)c(=O)n(-c2ccccc2)n1C,0,0.36561322,6826 -81638,CC(=O)N1CCCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1,0,0.33381936,8110 -81651,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccc(F)cc1,0,0.23826516,13566 -81718,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(SC)nc2)CC1,0,0.2750964,11121 -81774,COc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccccc3Cl)n2)cc1,0,0.58150625,1971 -81799,CC(=O)Nc1ccc2nc(CN3CCN(Cc4ccc(F)cc4)C(CCO)C3)ccc2c1,0,0.24054559,13409 -81868,CCOC(=O)N1CCC(N2CCCC(C(=O)c3ccccc3OC)C2)CC1,0,0.217023,15027 -81875,CCN(Cc1cnn(C)c1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.27166516,11326 -81882,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cn(CC)nc2C)CC1,0,0.28012046,10826 -81887,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnn(CC)c2)CC1,0,0.20537174,15886 -81894,CN(CCc1ccccc1)Cc1nc(-c2cnccn2)no1,0,0.22726029,14338 -81913,Cc1ccc(C)c(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccccc3)n2)c1,0,0.5281842,2733 -81930,O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2F)on1,0,0.49946627,3250 -81931,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2CCCO2)CC1,0,0.19421345,16756 -81988,CCN(CC)C(=O)C1CCCN(Cc2nc(-c3cccs3)no2)C1,0,0.07501842,23758 -81995,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCC3)o2)c1,0,0.10251378,22826 -81997,COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)c3)N3CCC[C@@]23C1=O,0,0.32488933,8492 -82000,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(N)nc2)CC1,0,0.28689918,10409 -82002,NC(=O)CCN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.07444092,23772 -82005,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccc(COC)o2)CC1,0,0.27036282,11393 -82041,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)c1,0,0.27910146,10876 -82056,CC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.2377354,13606 -82059,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1,0,0.2929411,10099 -82061,CSc1ncc(CN2CCCC(C(=O)c3ccccc3SC)C2)cn1,0,0.2807287,10785 -82065,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2CC(C)C)c1C,0,0.15248555,19877 -82109,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)C1CCOCC1,0,0.0994156,22962 -82120,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccc(C)n2)c(OC)c1,0,0.22485954,14481 -82136,Cc1ccsc1C(=O)C1CCCN(Cc2cn(C)nc2C)C1,0,0.1887044,17194 -82151,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.1469246,20258 -82156,CC(C)N1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.19300641,16847 -82157,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.18314116,17575 -82189,CSCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.20742685,15726 -82192,CC(=O)c1cccc(CN2CCN(CCC(C)C)C(CCO)C2)c1,0,0.17189506,18441 -82201,CCOc1ccc(CN2CCN(Cc3c(C)nn(CC)c3C)CC2CCO)cc1,0,0.4206881,5061 -82236,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.24808033,12883 -82266,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(C(N)=O)C2)c(C)s1,0,0.48354778,3551 -82323,Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.15176187,19938 -82328,Cc1nn(C)c(Cl)c1CN1CCN(CCC(C)C)C(CCO)C1,0,0.17921245,17892 -82331,CC(c1ccon1)N(C)Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.32578805,8441 -82345,CC(C)=CCN1CCN(Cc2ccc(C)s2)CC1CCO,0,0.20855829,15622 -82360,CC(=O)Nc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)cc1,0,0.18399164,17521 -82369,CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.15849043,19462 -82373,Cc1cc(C)n(CC(C)NC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.30484456,9458 -82390,O=C(c1cnccn1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.5555588,2316 -82427,CC(C)=CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,0,0.17838822,17951 -82428,CSc1ccccc1C(=O)C1CCCN(C(=O)NC(C)C)C1,0,0.24433742,13153 -82432,CCn1nc(C)c(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c1C,0,0.48996675,3425 -82462,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cnn(C)c2)cc1OC,0,0.21823238,14951 -82536,CC(C)(C)NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.23422696,13858 -82558,FC(F)(F)c1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1,0,0.10201121,22841 -82560,CC(C)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.1759439,18109 -82586,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.11043679,22474 -82597,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnn(CC)c2)CC1,0,0.25807986,12200 -82640,CC(C)CCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1CCO,0,0.2189525,14908 -82681,COc1cccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)c1,0,0.30021998,9707 -82699,OCC1(Cc2ccccc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0,0.28019145,10821 -82722,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cc(F)ccc3OC)C2)CC1,0,0.15542434,19666 -82728,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(OC)c2)on1,0,0.15213767,19912 -82730,COc1cccc(CC2(CO)CCCN(Cc3cn[nH]c3-c3ccc(F)cc3)C2)c1,0,0.22167403,14703 -82746,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1,0,0.3453734,7611 -82755,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1ccon1,0,0.16389178,19036 -82774,OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccc2)CC1,0,0.27024806,11400 -82805,Cc1cc(C)n(CCN(C)Cc2cn[nH]c2-c2ccc(F)cc2F)n1,0,0.4495416,4297 -82813,CCc1ccc(CN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)nc1,0,0.4224808,5009 -82842,COCc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)ccc1OC,0,0.2617975,11974 -82904,O=C(NCc1ccc(F)cc1F)c1cc(COc2c(F)cccc2F)on1,0,0.37172619,6620 -82918,CSc1ccc(C(=O)C2CCCN(C(=O)Cc3nonc3C)C2)cc1,0,0.16528852,18954 -82933,c1ccc2c3c([nH]c2c1)C(C1CCCCC1)N(Cc1ncc[nH]1)CC3,0,0.42747802,4863 -82934,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.2262139,14397 -82948,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1F,0,0.1989891,16385 -82959,O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.5103065,3036 -82962,COc1cc(CN2CCCC(C(=O)c3ccccc3SC)C2)cc(OC)c1,0,0.37211344,6602 -82983,CC(C)CN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.25320938,12499 -82987,COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cccn1,0,0.20370853,16037 -83012,O=C(NCCCn1cccn1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.34488326,7635 -83017,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1,0,0.30999467,9195 -83044,O=C(NCc1c(F)cccc1F)c1cc(COc2c(F)cccc2F)on1,0,0.39610228,5802 -83055,CC(C)N1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.24386583,13181 -83093,Fc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.25985947,12096 -83096,COC(=O)c1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1,0,0.13774987,20928 -83108,CC(C)CN(C)C(=O)CC1C(=O)NCCN1C,0,0.16409133,19025 -83153,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.32450378,8512 -83155,Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccoc1,0,0.31284335,9085 -83156,CCOc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1CO,0,0.21803963,14963 -83204,COc1ccc(F)cc1C(=O)C1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1,0,0.2508015,12673 -83233,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cc(C(C)=O)n[nH]2)CC1,0,0.17254613,18391 -83245,C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.21089058,15431 -83247,CC(C)(CO)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.08476371,23512 -83248,Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.11029689,22482 -83250,O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCCO1,0,0.12281848,21855 -83251,NC(=O)[C@@H]1CCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.107604995,22611 -83303,CCN(CCn1cccn1)Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn12,0,0.2743934,11159 -83313,COc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2CCO)c1,0,0.30198815,9616 -83315,COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(OC)c1O,0,0.40072796,5684 -83345,CC(C)CCN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.22418533,14542 -83365,CCOc1ccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)cc1,0,0.30533707,9440 -83370,CCn1cc(CN2CCCC(C(=O)c3cccc(OC)c3)C2)c(C)n1,0,0.24213332,13299 -83384,c1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.06794001,23915 -83387,Cc1ccccc1-c1nc(CN(C)C(C)c2ccon2)c(C)o1,0,0.2938212,10052 -83389,Cc1ccc(CN2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)o1,0,0.24889424,12824 -83399,COc1ccc(CN2CCN(Cc3cn(C)nc3-c3ccccc3)CC2CCO)c(C)c1C,0,0.5634291,2209 -83407,COc1cccc(CN2CCN(Cc3ccc4c(NC(C)=O)cccc4n3)CC2CCO)c1,0,0.32500863,8484 -83413,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCC1,0,0.16454972,19000 -83427,CC(C)CN1CCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1CCO,0,0.17035401,18565 -83438,CCN(CC)C(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1,0,0.42008623,5081 -83441,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)nn1C,0,0.19022454,17059 -83446,Cc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2CCO)o1,0,0.3034461,9533 -83520,COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c(C)c1,0,0.4056061,5539 -83529,CCN(Cc1ccncc1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.13895643,20841 -83551,Clc1ccccc1Cc1noc(CN2CCSCC2)n1,0,0.096799366,23060 -83560,OCCC1CN(Cc2cccs2)CCN1Cc1ccccc1,0,0.24673833,12976 -83580,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCn1ccnc1,0,0.11895651,22055 -83582,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccccc1Cl,0,0.16488165,18979 -83607,O=C(CCC1CCCN(C(=O)CCC(F)(F)F)C1)NCc1ccc(F)c(F)c1,0,0.11908091,22051 -83611,Cc1ncc(CN2CCC(CO)(Cc3ccccc3)CC2)s1,0,0.22949913,14181 -83630,COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1C,0,0.16217807,19177 -83645,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cccc(Cl)c2)C1,0,0.17858586,17934 -83646,COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)cc2F)C1,0,0.28656402,10424 -83675,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)CSC)CC1,0,0.25701874,12256 -83704,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2ncc[nH]2)C1,0,0.2245338,14513 -83728,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)c(F)c3)C2)c1,0,0.20781906,15683 -83741,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(C(C)(C)C)cc2)C1,0,0.2668031,11642 -83767,CCN1CC(CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1=O,0,0.5019153,3209 -83775,COc1ccc(-c2nn(-c3ccccc3)cc2CNCCN2CCOC2=O)c(F)c1,0,0.5281502,2736 -83814,CCCOc1ccc(CCC(=O)O)cc1,0,0.26207477,11951 -83818,Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1,0,0.123768106,21794 -83826,COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.41594,5198 -83851,C=COCCn1c(C)c(C(C)=O)c2cc(O)ccc21,0,0.24560697,13060 -83857,O=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1,0,0.29342973,10075 -83859,CC(O)C(=O)N/N=C/c1ccccc1C(=O)O,0,0.12091793,21947 -83861,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)cc1,0,0.11394629,22318 -83864,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.09269329,23225 -83871,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)O)cc1,0,0.07208828,23820 -83874,CC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.09031196,23321 -83876,CC(C)N(C(=O)CSc1nc2ccccc2c(=O)[nH]1)C(C)C,0,0.078410774,23674 -83880,COc1ccc(CCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1,0,0.14894663,20130 -83893,O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc([N+](=O)[O-])o1,0,0.35874072,7095 -83898,Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl,0,0.12265523,21869 -83912,CC(C)(C)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.15134916,19971 -83933,N#Cc1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1,0,0.1721023,18422 -83936,O=C(O)C1CCCCC1C(=O)NCCc1ccc(F)cc1,0,0.11581397,22219 -83959,CCC(C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O,0,0.13345367,21223 -83963,COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.34305283,7706 -83986,COc1cc(S(=O)(=O)N(Cc2cccc(OC)c2OC)CC2CCCO2)ccc1-n1cnnn1,0,0.3192074,8774 -84002,COCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.38336608,6213 -84016,Cc1cccc(OCC(=O)Nc2ccccc2F)c1,0,0.18693954,17316 -84040,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1,0,0.11013939,22492 -84045,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.38244063,6244 -84050,CCn1c(SCC(=O)O)nnc1-c1ccccc1OC,0,0.15194961,19925 -84055,Cc1ccc(S(N)(=O)=O)c(C)c1N1CCCC1=O,0,0.24931121,12787 -84056,CC1=NN(c2ccc(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.34636164,7570 -84079,CN(C)CCCNC(=O)c1ccc(/C=N/O)nc1,0,0.23485355,13815 -84125,COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)c1,0,0.7648409,416 -84128,CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1,0,0.28760356,10383 -84129,COc1cc(-c2nnco2)cc(OC)c1OC,0,0.38538948,6156 -84136,COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.15962252,19368 -84143,CCn1c(Cn2nnc(-c3ccccc3)n2)n[nH]c1=S,0,0.11652826,22179 -84145,Cc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1C,0,0.15193753,19926 -84175,CCC(Sc1nccn1C)C(=O)Nc1ccc(Cl)cn1,0,0.1675031,18786 -84184,Nc1ccc(N2CCCCC2)c(Cl)c1,0,0.291622,10168 -84191,COc1cc(NC(=O)C(=O)NCCN(C)C)c(OC)cc1Cl,0,0.23747315,13627 -84206,Cc1c(C=O)c2ccccc2n1Cc1ccc(F)cc1,0,0.5342654,2629 -84212,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.4868716,3481 -84216,Cc1cccn2cc(COc3cccc([N+](=O)[O-])c3)nc12,0,0.4952487,3312 -84238,Cc1nc(SCc2ccc(C(=O)O)cc2)nc2c1CCCC2,0,0.22611876,14407 -84241,CC(=O)NC(CCCNC(=S)NC1CCCCC1)C(=O)O,0,0.19709055,16550 -84249,CCOC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.23150958,14042 -84254,O=C(Nc1ccc(Cl)cn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.34088945,7785 -84268,Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.42014587,5079 -84269,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)cc1,0,0.13638268,21026 -84278,S=c1[nH]nc(-c2ccccc2)c2ccccc12,0,0.46450874,3955 -84280,CCCC(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.19134068,16991 -84330,COc1cc(NC(=O)Cc2cccs2)c(C(=O)O)cc1OC,0,0.14502855,20399 -84339,Cn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.28707543,10402 -84341,O=C(O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.12159514,21919 -84349,COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.26107037,12022 -84350,Cc1cc(C)n(-c2cc(O)c(-n3nc(C)cc3C)cc2O)n1,0,0.6865744,904 -84359,Cc1cc(Cl)ccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14261921,20566 -84376,CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1,0,0.27832702,10915 -84392,CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.24123769,13359 -84409,COc1cccc(-c2nc3ccccc3s2)c1O,0,0.68040127,949 -84420,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34908584,7456 -84426,CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1,0,0.541987,2519 -84429,CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.34934688,7437 -84442,COc1ccc(NC(=S)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.59456027,1808 -84444,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12,1,0.4081399,5451 -84459,Cc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.13270018,21277 -84480,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.27469707,11138 -84494,Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)ccc1Cl,0,0.123757236,21795 -84502,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.2080333,15664 -84508,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.6348177,1335 -84530,Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,0,0.5201235,2869 -84532,COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1,1,0.30783254,9303 -84545,COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccc(O)cc2)CC1,0,0.41651806,5179 -84560,CCOC(=O)c1c(NC(=O)CSc2ccccc2C(=O)O)sc(C)c1C,0,0.18875885,17189 -84574,CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1,0,0.12772797,21542 -84576,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2ncccn2)cc1,0,0.20969696,15534 -84581,COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.270249,11399 -84596,CC(C)C(NC(=O)c1cccnc1)C(=O)O,0,0.15034081,20031 -84614,COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC,0,0.24462573,13137 -84615,Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21,0,0.7943828,303 -84635,Cc1cc(SC(C)C(=O)O)nc2ccccc12,0,0.290327,10238 -84640,COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.34590977,7592 -84649,COc1ccccc1C1CC(c2ccco2)=NN1S(C)(=O)=O,0,0.366942,6785 -84651,O=C(c1ccccc1F)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.20824777,15645 -84667,COc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1,0,0.30514917,9446 -84670,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,0,0.18854095,17207 -84672,CCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1,0,0.7314347,604 -84676,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1,0,0.63035935,1383 -84715,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.22460023,14507 -84730,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21978937,14848 -84737,CCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.21056828,15452 -84746,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.117529355,22129 -84776,CNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,0,0.33055454,8233 -84792,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.17865491,17932 -84799,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.16810325,18738 -84800,O=C(O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.15921661,19403 -84814,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccco1,0,0.3501355,7416 -84822,CC1(C)CC2(CC(c3ccc(F)cc3)c3ccc(O)cc3O2)NC(=S)N1,0,0.4917764,3385 -84833,O=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1,0,0.2921818,10136 -84834,O=C(N/N=C/c1ccc[nH]1)c1ccc(O)cc1,0,0.46586606,3911 -84847,CCNC(=S)N(CCN(C)C)Cc1cc2cc(OCC)ccc2[nH]c1=O,0,0.16466187,18994 -84856,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.35087708,7385 -84857,CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1,0,0.51473194,2937 -84858,Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)nc1,0,0.42889556,4826 -84862,O=c1[nH]c2ccccc2c(O)c1-c1ccccc1[N+](=O)[O-],0,0.6744773,998 -84887,CCCc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.078799926,23662 -84896,CCOCCCNC(=O)c1c[nH]c2cc(OC)ccc2c1=O,0,0.31547487,8959 -84920,CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.6131311,1581 -84925,Oc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1,0,0.63364786,1346 -84964,Cc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)NC(=S)N1)O2,0,0.5820917,1965 -84992,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(Cl)cc1,0,0.13552263,21084 -85019,CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.46883637,3843 -85021,O=C(O)CCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.28178343,10717 -85022,CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,1,0.47077838,3804 -85028,Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1,0,0.19497654,16702 -85037,CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1,0,0.34713158,7534 -85039,Cc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1,0,0.6630458,1089 -85041,COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1,0,0.34994555,7422 -85073,NC(=O)C1CC(=O)N(c2ccc(OCc3c(Cl)cccc3Cl)cc2)C1,0,0.24130979,13355 -85113,CC(CC(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1,0,0.20806372,15661 -85119,COc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1,0,0.31627628,8917 -85121,CCN(CC)C(=O)CSc1nc(C)cc(C)c1C#N,0,0.30573422,9415 -85138,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.23954354,13474 -85148,CC(C)CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13016649,21405 -85181,CC(C)(C)c1cnnn1-c1cccc([N+](=O)[O-])c1,0,0.27756545,10969 -85185,O=[N+]([O-])c1ccc2nc(CCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,0,0.67686766,979 -85258,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.24865605,12843 -85262,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1,0,0.36143994,6992 -85289,Cc1nc2cc(-c3cccs3)nn2c(NCC(C)(C)CN(C)C)c1C,0,0.5502449,2396 -85307,Cn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1,0,0.20024773,16292 -85313,COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.23040172,14120 -85316,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.20271994,16121 -85321,Cc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.39230892,5932 -85322,C/C(=N\NC(=O)COc1ccc(C)cc1Br)c1cc([N+](=O)[O-])cs1,1,0.29410797,10041 -85334,COc1ccccc1Nc1ccc([N+](=O)[O-])cn1,0,0.48974192,3427 -85348,C=CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27249265,11283 -85349,O=C(COc1ccc([N+](=O)[O-])cc1)NC(C(=O)O)C(O)c1cccc([N+](=O)[O-])c1,0,0.16623491,18877 -85358,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccs1,0,0.4584385,4091 -85368,O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1,0,0.27144128,11338 -85371,Cc1c(NC(=O)CSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2028826,16111 -85377,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1,0,0.51072514,3028 -85392,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1F,0,0.12736702,21565 -85411,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.19403447,16772 -85414,O=C(NCCc1ccccc1)c1ccc(F)cc1,0,0.20931959,15566 -85418,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Br)cc1,0,0.10631932,22671 -85423,CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.33959836,7845 -85437,O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1F,0,0.38165814,6269 -85447,Cc1nn(CC(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-],0,0.16634,18868 -85451,CC(=O)O/N=C(/c1nonc1N)N(C)C,0,0.21735713,15003 -85454,O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.45373985,4191 -85508,COc1ccc(C/C(N)=N/OC(=O)c2ccco2)cc1OC,0,0.24178877,13327 -85512,NNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.21178807,15372 -85521,Cc1cc(C)n(CCCC(=O)O)n1,0,0.18129289,17741 -85547,O=C(Nc1ccc(Cl)cn1)C1CC1,0,0.3490501,7459 -85573,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCCOc1ccccc1,0,0.21906784,14900 -85574,Cc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1,0,0.67913437,958 -85577,Nc1c(N2CCCC2)c2ccccc2oc1=O,0,0.45877323,4084 -85586,COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.16260429,19140 -85592,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)cc1,0,0.2714017,11340 -85600,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.338915,7881 -85608,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.10688808,22641 -85621,COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.3706416,6660 -85633,Cc1ccccc1OCc1nc2ccccc2[nH]1,0,0.39121744,5968 -85654,COc1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1,0,0.2454968,13067 -85658,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Br)c2)n1,0,0.42329288,4978 -85671,COc1cccc(/C=C/C2=CC(C)(C)NC(=S)N2)c1,0,0.48629272,3496 -85702,Cc1cc(C)n2nc(-c3ccccc3)cc2n1,0,0.51986027,2872 -85704,O=C(Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1F,0,0.20755199,15711 -85723,CC(C)=N/N=C(\N)N[N+](=O)[O-],0,0.3709137,6653 -85730,CCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.2822751,10687 -85754,COc1nc2ccccc2nc1CCC(=O)O,0,0.22714056,14345 -85793,COc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.14051464,20738 -85837,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1=NCCS1,0,0.6654309,1066 -85841,CC(=O)c1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccco2)cc1,0,0.21540216,15125 -85855,Cc1ccc(OCCOc2ccc(Br)cc2/C=N\NC(N)=O)cc1,0,0.61573017,1554 -85873,CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S,0,0.29668775,9899 -85881,COc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1,0,0.17994921,17849 -85888,Cc1ccc2nc(C(F)C(F)(F)F)[nH]c2c1,0,0.33524755,8038 -85898,COCCNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1,0,0.53932685,2553 -85934,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.20750803,15715 -85944,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.27825302,10920 -85947,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.19207363,16930 -85953,Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.22397158,14559 -85970,CCCn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.32522345,8473 -85997,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.26138347,12002 -86017,CCCn1c(SCC(=O)NCCc2ccccc2)nnc1C(C)C,0,0.09211089,23253 -86018,CNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1,0,0.1680861,18741 -86019,C/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1,0,0.4531164,4211 -86020,CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1,0,0.24296375,13236 -86027,CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3ccccc3)ccc21,0,0.33865112,7892 -86057,Cc1cc(SCC(=O)O)nc2ccccc12,0,0.19780593,16486 -86070,Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.13023621,21398 -86084,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1,0,0.23087178,14085 -86085,Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.40374833,5592 -86094,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.2705144,11385 -86097,O=C(O)C1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCCC1,0,0.19621861,16611 -86100,COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1,0,0.39088738,5977 -86102,O=C1Nc2ccccc2N=C(c2ccccc2)C1Br,0,0.6000515,1733 -86133,CC(=O)Cc1nsc(Nc2ccc(C)cc2)n1,0,0.24992682,12737 -86158,O=C(Cc1ccccc1)NNC(=S)Nc1ccccc1,0,0.5449246,2474 -86193,CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.2722151,11301 -86194,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCCO2,0,0.24243478,13274 -86209,Cc1cc2ccccc2n1CCC(=O)O,0,0.23569973,13756 -86214,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCCN(CC)CC,0,0.25838864,12187 -86222,O=[N+]([O-])c1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1O,0,0.69913447,811 -86242,CCC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,0,0.32725358,8372 -86248,CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1,0,0.08164521,23590 -86264,O=C(O)CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.19037783,17049 -86289,Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1,0,0.283221,10619 -86295,CNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,0,0.43920907,4560 -86303,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1,0,0.39226577,5935 -86307,Cc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.25101754,12659 -86309,CCOc1ccc2nc(SCc3ccc(CC(=O)O)cc3)c(C#N)cc2c1,0,0.73646986,569 -86335,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2)n1,0,0.49723405,3281 -86336,CC(C)OC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.19828206,16439 -86350,O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccsc1,0,0.38435966,6189 -86382,CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21,0,0.5077227,3089 -86387,CCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1,0,0.534606,2625 -86401,COc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1,0,0.2297798,14158 -86416,COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.45289978,4217 -86424,O=C(NCc1ccccc1)c1ccc(Cl)nc1,0,0.19821422,16449 -86426,Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)O)cc2)c1,0,0.38040835,6308 -86428,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CCCO)n(C)c1=O,0,0.12029459,21986 -86446,O=C(Nc1ccccc1O)c1c(O)c2c([nH]c1=O)CCCC2,1,0.4274294,4864 -86458,Cc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1,0,0.35416394,7266 -86480,CC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.21834396,14946 -86485,CCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12,0,0.5371084,2588 -86488,COc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1,0,0.2796887,10848 -86490,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.15365626,19790 -86526,O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(F)cc1,0,0.29812655,9821 -86531,CCN(CC)Cc1cc(C(=O)O)c(C)o1,0,0.127127,21583 -86552,CCC(C(=O)Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1,0,0.19226955,16907 -86553,COc1cccc(-n2c(/C=C/c3ccc(O)c(O)c3)nc3ccccc3c2=O)c1,1,0.8100819,256 -86556,O=C(CC1SC(=Nc2ccccc2)N(CCO)C1=O)Nc1ccccc1,0,0.24081469,13386 -86561,CCN(CC)c1cc(Cl)nc(N)n1,0,0.35169855,7359 -86586,CCNc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.15440491,19730 -86619,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2nsc(Cl)c2Cl)c1C,0,0.259786,12102 -86630,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.22765434,14310 -86639,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1,0,0.41514477,5230 -86644,O=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1,0,0.19590312,16633 -86659,CCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1CC,0,0.26467603,11778 -86681,COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.71292937,714 -86685,Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.18707563,17307 -86687,Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)O)c2c1,0,0.45507017,4158 -86703,COC(=O)CSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C,0,0.07134385,23841 -86733,COCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.23398976,13878 -86756,CC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1,0,0.18998407,17076 -86759,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.17075719,18532 -86784,CCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.28884622,10313 -86791,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccco1,0,0.28689888,10410 -86803,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.25250864,12539 -86818,CCn1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.36782536,6750 -86832,CCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.20148006,16200 -86845,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCC1,0,0.065898746,23946 -86854,CCOc1ccc(-c2cnc(N)n2C)cc1,0,0.36486098,6856 -86866,CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.5377165,2577 -86871,COc1ccc(-c2noc(C3CCCN(C(=O)Nc4ccccc4F)C3)n2)cc1,0,0.20744939,15723 -86885,CCOC(=O)CSc1[nH]c2cc(OC)ccc2c1[N+](=O)[O-],0,0.3852975,6159 -86894,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccnc1,0,0.11506861,22251 -86903,COc1ccc(CCNC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1OC,0,0.16406342,19027 -86913,CCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.10812971,22579 -86939,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.3036151,9523 -86958,CCc1nnc(NC(=O)CSc2nnnn2-c2cccc(C(C)=O)c2)s1,0,0.17803073,17974 -86974,CCOc1ccccc1NC(=S)N1CCC(NC(=O)C(C)(C)C)CC1,0,0.15017615,20039 -87022,O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccnc1,0,0.39467406,5853 -87038,COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C,0,0.42414498,4950 -87046,Cc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.25043744,12694 -87056,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.28138188,10744 -87060,CCOCCCNC(=S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N,0,0.82408786,206 -87066,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1,0,0.23287292,13948 -87071,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.114227995,22303 -87074,CCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.16972913,18624 -87077,CC(NC(=O)c1cc2ccccc2o1)c1ccccc1,0,0.38453564,6185 -87084,CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1,0,0.43186942,4736 -87096,O=Cc1c(NCc2ccco2)nc2ccccn2c1=O,0,0.49313343,3356 -87105,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,0,0.28514847,10497 -87117,CCOc1ccc2nc(NCCNC(=S)NCCCN(C)C)c(C#N)cc2c1,1,0.7145009,697 -87119,CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(N(C)C)n1,0,0.20834467,15641 -87123,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)c(OC)c1,0,0.19991016,16317 -87129,Cc1ccc(C)c(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)c1,0,0.18562096,17405 -87132,CCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.20842803,15635 -87135,COCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.23398976,13879 -87142,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,0,0.32989943,8258 -87184,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4C)CC3)n2)c1,0,0.364033,6888 -87190,Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CCCC3,0,0.30656698,9367 -87191,CCN(CC)C(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O,0,0.25860053,12176 -87199,Cn1c(SCC2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1,0,0.19427735,16750 -87212,COCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.10254983,22825 -87231,CC1(C)CC2CC(C)(CN2C(=O)c2ccccc2)C1,0,0.26691458,11635 -87242,Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,0,0.2771839,10992 -87243,Nc1ccc2oc(C3CCCCC3)nc2c1,0,0.28170115,10722 -87250,Cc1cccc(C)c1NC(=O)N1CCCC1C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.30478907,9462 -87268,CCOC(=O)CNC(=O)CNC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O,0,0.18231227,17649 -87290,COC(=O)CSc1[nH]c2cc(C)ccc2c1[N+](=O)[O-],0,0.11333979,22356 -87296,COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(OC)c1OC,0,0.3310688,8206 -87317,COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1,0,0.5322819,2668 -87332,CCN(CC)c1ccc2ccc(=O)oc2c1,1,0.5582477,2280 -87337,CC(C)C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.12684031,21602 -87341,CCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl,0,0.2512594,12634 -87351,CCOc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,0,0.53122956,2679 -87377,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1,0,0.21635377,15068 -87383,Cc1cccc(/C(N)=N/OC(=O)c2cccnc2)c1,0,0.28458357,10533 -87399,OCC(O)C1OC(Nc2ccc(Br)cc2)C(O)C1O,0,0.3425326,7731 -87407,CC(C)(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,0,0.48043427,3615 -87423,O=[N+]([O-])c1ccc(N2CCNCC2)c(Cl)c1,0,0.28836027,10336 -87427,O=[N+]([O-])c1ccc2ccn(C3OCC(O)C(O)C3O)c2c1,0,0.44421944,4429 -87432,CCC(Sc1nncn1C)C(=O)Nc1cc(C)on1,0,0.081369124,23599 -87435,CCCC(=O)NC(Oc1ccc(C(C)=O)cc1)C(Cl)(Cl)Cl,0,0.32530072,8467 -87439,Cc1ccccc1OCC1CNC(=O)O1,0,0.15929347,19397 -87464,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl,0,0.3433039,7692 -87467,S=C(NCCN1CCCCC1)Nc1ccccc1,0,0.46288145,3991 -87472,CC(C)C(=O)NC(Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.11105911,22452 -87483,COc1cccc(C(O)Cc2nc3ccccc3n2C)c1OC,0,0.50193536,3208 -87500,CN=C(Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.346952,7538 -87523,O=c1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12,0,0.5229197,2834 -87536,O=C(CC(=O)N/N=C/c1ccccc1)NCc1ccccc1,0,0.23623866,13707 -87540,CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1,0,0.2838893,10579 -87546,C=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.19978014,16326 -87561,Nc1nc2ccccc2n1C(=O)c1ccc(F)cc1,0,0.4351261,4662 -87575,COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCCC3)c(=O)oc12,0,0.41126457,5351 -87576,O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.18302915,17584 -87577,Cc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.5625833,2224 -87599,COc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S,0,0.4152968,5220 -87605,Cc1ccc(C)c2nc(Cl)c(C#N)cc12,0,0.6857768,910 -87606,NC(=O)C1CCN(C(=O)COc2cccc3cccnc23)CC1,0,0.19439767,16740 -87627,COCCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1,0,0.09600692,23089 -87629,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccc(C)cc21,0,0.4088949,5425 -87646,O=C(Nc1ccc(F)cc1)C1CCCO1,0,0.18719213,17298 -87660,CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1C(C)C,0,0.07503824,23756 -87665,O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(C2CCCCC2)C1,0,0.13292578,21252 -87666,Nc1ccccc1-c1ccccc1N,0,0.30766612,9315 -87673,O=[N+]([O-])c1ccc(Cc2ccncc2)cc1,0,0.26971045,11442 -87681,O=C(NNC(=O)c1cccs1)c1ccco1,0,0.22227739,14666 -87683,C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1,0,0.34911966,7451 -87685,CCCCC(=O)N(CCOC)c1nnc(-c2ccccc2C)s1,0,0.2734221,11223 -87695,Nc1ccc(NC(=O)c2ccco2)c(Cl)c1,0,0.3389296,7879 -87745,Nc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-],0,0.42946225,4813 -87763,O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-],0,0.23093605,14082 -87778,C/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N/NC(N)=S,0,0.5249426,2801 -87783,COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.32528853,8468 -87810,Cc1ccc(CNC(=O)CSCc2ccccc2)cc1,0,0.14619087,20314 -87813,O=C(COc1ccccc1)Nc1ccc(Cl)cn1,0,0.25111264,12649 -87829,CC(C)(C)NC(=O)C(=O)NN=C1CCCCCC1,0,0.19529921,16677 -87842,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Br)cc1,0,0.12247101,21879 -87848,COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1,0,0.101212375,22883 -87872,COC(=O)CNc1cccc(C(F)(F)F)c1,0,0.13366805,21213 -87901,Cc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C,0,0.27109864,11357 -87910,Cc1cc(C(C#N)c2ccccc2F)n2ncnc2n1,0,0.35310897,7307 -87913,CCOc1ccc2c(c1)/C(=N/N1C(=O)c3ccccc3C1=O)C(=O)N2,0,0.4006203,5688 -87932,C=CCn1c(CCC(O)COCCC)n[nH]c1=S,0,0.13477318,21134 -87989,CCCN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.30662957,9365 -87995,CCOC(=O)c1cccc(NC(=O)N2CCOCC2)c1,0,0.16339026,19087 -88012,[O-][n+]1onc2c1CCc1[nH]c(-c3ccccc3)nc1-2,0,0.28244063,10676 -88013,NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1,0,0.37751994,6397 -88024,COc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1,0,0.15911664,19415 -88040,COc1cccc(OCC(Cn2cnc3ccccc32)OC(C)=O)c1,0,0.2787113,10892 -88049,O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cn1,0,0.7742537,383 -88054,COc1cccc(NC(=O)C(=O)NCc2ccncc2)c1,0,0.22452986,14514 -88057,COc1ccccc1NC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccn1,0,0.22260827,14647 -88061,Cc1ccccc1-c1nnc(SCC#N)o1,0,0.24174507,13330 -88063,CCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.055326164,24054 -88084,O=C(CCc1ccccc1)Nc1ccccc1,0,0.31333965,9066 -88089,CCCCNC(=O)Cn1cnc([N+](=O)[O-])n1,1,0.15261884,19871 -88109,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)C,0,0.2538156,12461 -88147,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccc(N3CCOCC3)cc2)c1,0,0.18224515,17657 -88148,Cc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O,0,0.6480704,1215 -88155,CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.4972416,3280 -88165,C=CCNC(=O)C(=O)NCC1CCCN1CC,0,0.25804153,12201 -88166,CC(C)N(C(=O)Cn1c(Cl)nc2ccccc21)C(C)C,0,0.2310203,14076 -88180,CC(NC(=O)C(=O)NCCCn1ccnc1)c1ccccc1,0,0.26582724,11713 -88195,Cn1c(CC(=O)Nc2ccccc2)n[nH]c1=S,0,0.1512352,19979 -88199,CCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1,0,0.3065689,9366 -88215,COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O,0,0.28889772,10305 -88218,Cc1ccccc1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.24447015,13145 -88231,C=CCn1c(C(CC)CC(C)(C)O)n[nH]c1=S,0,0.14453909,20437 -88233,O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1,0,0.30428192,9490 -88250,Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2,0,0.4498772,4285 -88251,CCCCc1ccc(NC(=O)CC(C)C)cc1,0,0.2165724,15053 -88276,CCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1,0,0.31093016,9150 -88294,CC1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)O1,0,0.27368572,11207 -88303,O=[N+]([O-])c1ccc(Oc2ccc(/C=N/O)cc2)nc1,0,0.62401634,1452 -88306,O=C(CNc1ccc(Br)cc1)c1ccc(O)cc1,0,0.4103047,5387 -88318,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)c(C)n1,0,0.21359572,15254 -88336,COc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br,0,0.44232935,4480 -88375,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1,0,0.2199836,14832 -88385,O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)OCO2,0,0.62116516,1483 -88392,c1ccc(OCc2nc(-c3ccncc3)no2)cc1,0,0.17356934,18302 -88402,N#Cc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.4993071,3254 -88404,CCCCNC(=O)N(C)c1nc2ccccc2s1,0,0.27182075,11318 -88414,COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1C)c1ccccc1,0,0.14573945,20343 -88416,COc1ccc(CCNC(=O)c2ccco2)cc1OC,0,0.24701862,12953 -88419,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)C(C)(C)C)CC3)cc21,0,0.23904905,13511 -88426,O=C(Nc1nccs1)c1cccc(NC(=O)C(F)(F)F)c1,0,0.2830654,10627 -88432,CCOCCn1c(CC)nc2ccccc21,0,0.23791012,13592 -88441,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1,0,0.52487457,2802 -88445,O=C(NCc1ccccn1)Nc1ccccc1,0,0.28253457,10665 -88456,CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1,0,0.51587987,2925 -88466,COc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.24327385,13217 -88478,COc1ccccc1C(=O)N=C1NC(=O)CC2C(=O)NCCN12,0,0.35598361,7198 -88500,Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.15437183,19734 -88521,COc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1,0,0.34704703,7536 -88523,CC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1,0,0.26905745,11484 -88551,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,0,0.27548432,11101 -88570,CCCSc1ncnc2sc(C)c(C)c12,0,0.33008873,8251 -88595,CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,0,0.30911326,9245 -88606,O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.3777743,6387 -88608,O=C(Nc1cccc2ncccc12)c1ccc(Br)c([N+](=O)[O-])c1,0,0.5834012,1946 -88613,C=CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S,0,0.19333187,16818 -88641,Cc1ccccc1NC(=O)C(NC1CCCCC1)C(C)C,0,0.1224491,21882 -88673,O=C(NCc1ccco1)C1CC(c2ccc(Cl)cc2)=NO1,0,0.4589875,4079 -88674,COc1cc(CNc2ccc3c(c2)OCCO3)ccc1OCC(N)=O,0,0.3161833,8925 -88676,Cc1cc(C)cc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.3058993,9407 -88710,CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1,0,0.43992853,4541 -88712,Cc1cc(N2CCN(c3ccccc3)CC2)n2ncnc2n1,0,0.26637015,11671 -88720,COc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12,0,0.6662181,1061 -88725,NC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,0,0.30272898,9573 -88753,CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.37944612,6339 -88764,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(Br)cc2)cc1,0,0.2054663,15881 -88767,COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1OC,0,0.25919726,12143 -88771,COc1ccc(CCn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.23856346,13545 -88775,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.18726783,17290 -88800,O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1CCO,0,0.79383606,307 -88802,Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3)nc2cc1C,0,0.66138804,1100 -88807,CCN=C1SC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N1CC,0,0.1461156,20320 -88810,Nc1nc(N)c2c(n1)CCCC2,0,0.26986745,11430 -88812,C=C(C)Cn1c(-c2cccs2)n[nH]c1=S,0,0.17385545,18276 -88829,O=C(c1ccco1)N(Cc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1,0,0.37229404,6592 -88863,O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12,0,0.19680983,16567 -88882,COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.19723004,16541 -88919,COc1cccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)c1,0,0.68505096,915 -88943,Cc1c(N)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.67761576,970 -88949,Cc1cccn2cc(-c3ccc(F)cc3)cc12,0,0.46037188,4045 -88955,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C)c1C,0,0.2249868,14473 -88968,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.3784963,6366 -88985,CC(O)CNC(=S)Nc1ccccc1,0,0.43048376,4780 -88994,CSc1nc(-c2ccccc2)cc(C)c1C#N,0,0.5515556,2374 -89017,Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.16440588,19008 -89018,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccc(C)cc1,0,0.39516795,5835 -89024,CCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21,0,0.3602586,7041 -89026,COc1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc(OC)c1OC,0,0.3596782,7059 -89038,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],0,0.288823,10316 -89039,CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1,0,0.18209778,17667 -89070,O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1cccs1,0,0.15997107,19349 -89109,CCCNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.15663017,19579 -89119,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.1661915,18882 -89133,Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.22153117,14714 -89137,CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.16299541,19112 -89138,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Cl)cc1,0,0.10162993,22865 -89161,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.30174223,9633 -89163,Cc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.11806461,22098 -89164,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1)C2,0,0.41488832,5237 -89170,CCC(C)N1C(=O)N(C)C2NC(=O)NC21,0,0.22853312,14248 -89192,CCC(=O)N=c1sc2ccccc2n1-c1ccccc1,0,0.38549447,6153 -89251,Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.62903583,1396 -89268,COC(=O)c1ccccc1NC(=O)CSc1nc2cccnc2n1C,0,0.3104776,9168 -89269,COc1ccccc1C1OC(c2cccc([N+](=O)[O-])c2)=NN1C(C)=O,0,0.5814001,1973 -89274,O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)nc1,0,0.5525575,2354 -89324,CCOC(=O)Cn1c(C)cc(COC)c(C#N)c1=O,0,0.34828752,7486 -89326,COc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,0,0.30249476,9584 -89329,CC(=O)Nc1nc2c(s1)C(=O)NCCC2,0,0.23825723,13567 -89347,COc1ccc(-c2nsc3c(N4CCCCC4C)ncnc23)cc1,0,0.3655601,6830 -89368,O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.20609589,15832 -89372,CN(/N=C1\C(=O)N(C)c2ccccc21)c1ccccc1,0,0.5254301,2793 -89377,COc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.28046224,10805 -89385,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,0,0.79306203,310 -89393,COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2C)c1,0,0.16192757,19198 -89401,COc1cc(C(=O)Nc2ccc(C)cc2)c(-n2cnnn2)cc1OC,0,0.38768676,6084 -89408,CCOC(=O)CNC(=O)c1ccc2[nH]c3ccccc3c2c1,0,0.31976423,8746 -89432,CC(Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O,0,0.14080839,20719 -89438,C=CCNC(=O)C(=O)NCCCN1CCOCC1,0,0.2069296,15762 -89443,Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-],0,0.19555081,16655 -89448,O=C(NCCO)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.21922672,14886 -89458,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)s1,0,0.105425864,22708 -89478,Cc1ccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)cc1,1,0.8309821,187 -89491,COC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.29400218,10046 -89492,CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCC1CCCO1)c1ccc(N2CCOCC2)cc1,0,0.20144542,16202 -89502,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C(C)(C)CC,0,0.16564324,18919 -89506,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C(C)(C)C,0,0.19799648,16470 -89530,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CCC1,0,0.17046425,18556 -89534,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccc(C)c1,0,0.4288563,4828 -89535,CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.3274643,8359 -89543,CC(Nc1ccccc1)c1ccncc1,0,0.24356742,13198 -89550,COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.15008843,20046 -89586,COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NC(C)(C)C)cc1OC,0,0.25164908,12604 -89617,CN(C(=O)COc1ccccc1)C1CCS(=O)(=O)C1,0,0.10949151,22519 -89658,O=C1N=C(N2CCOCC2)S/C1=C\c1cccs1,0,0.49401972,3338 -89666,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1,0,0.39848003,5738 -89670,COc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.45522135,4153 -89704,COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2OC)n1C,0,0.16566467,18918 -89712,O=C(NCC1CCCO1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.13466126,21144 -89715,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCO1,0,0.20812835,15655 -89746,CC(C)CC(=O)Nc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.106565095,22658 -89770,Cc1ccsc1/C=N/NC(=O)CO,0,0.39897102,5727 -89774,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)C=C1,0,0.291846,10154 -89784,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,0,0.2184791,14940 -89786,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-],0,0.104821905,22743 -89799,CC1(C)Cc2nc(Cl)c(C#N)cc2CO1,0,0.3615789,6990 -89822,Cn1c(CN2CCOCC2)nnc1SCc1ccc(C#N)cc1,0,0.12124881,21937 -89826,CCOC(=O)C(=O)Nc1ccc(OC)c(Cl)c1,0,0.27416596,11180 -89835,Cc1cccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c1C,0,0.43119773,4759 -89883,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3cc(C)cc(C)c3)N2C=C1,0,0.2633447,11870 -89886,COc1ccc(Nc2nc(OC)nc(N3CCOCC3)n2)cc1,0,0.43418217,4685 -89890,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1C,0,0.4302758,4786 -89917,CC(C(=O)Nc1ccc2c(c1)OCCO2)n1nnc(-c2ccccc2)n1,0,0.23820429,13574 -89932,CCCC(c1nnnn1CCOC)N1CCN(c2nc3ccccc3s2)CC1,0,0.22075507,14768 -89943,CCOc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,0,0.18194301,17682 -89946,O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.17785245,17982 -89967,COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1,0,0.62496614,1441 -89969,Cc1ccc2c(c1)nnn2C1CCN(C(=O)Nc2ccccc2C)CC1,0,0.44578362,4384 -89998,CCCOc1ccc(-c2cn3ccccc3n2)cc1,0,0.39336553,5899 -90001,OCC1(CO)COC(c2ccccc2)=N1,0,0.26311517,11887 -90013,CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.18895498,17169 -90032,O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1,0,0.7446829,516 -90043,COc1ccccc1NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,0,0.1605249,19309 -90053,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC=O,0,0.3740793,6506 -90069,CCC(C)NC(=O)c1ccccc1-c1ccccc1C(=O)NC(C)CC,0,0.26337197,11868 -90087,COc1ccc(N=C2SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1,0,0.20864105,15617 -90089,CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC,0,0.23447263,13841 -90140,COc1cc(OC)c(C(=O)N2CCCC2)cc1OC,0,0.26148218,11994 -90169,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)s1,0,0.20851436,15627 -90177,CC(C)NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.27334723,11228 -90196,COc1ccc(CCCc2n[nH]c(=S)o2)cc1C,0,0.23696965,13662 -90197,CC(C)c1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.23604886,13721 -90204,O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(F)cc1,0,0.066600084,23937 -90260,CSc1ncc(CO)n1Cc1ccccc1,0,0.26737875,11595 -90262,CCOc1cc2c(cc1C=O)OC(C)C2,0,0.5910066,1861 -90317,CCN1CCCC1CNC(=O)C(=O)NC,0,0.17591825,18114 -90327,COc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1,0,0.52069205,2861 -90341,CCOc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1,0,0.46812275,3859 -90349,O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1,0,0.18746711,17278 -90384,COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(C)c2OC)C1=O,0,0.36610687,6809 -90390,O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1,1,0.6790007,959 -90440,CC(C)NC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.14385533,20486 -90452,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1,0,0.2099205,15517 -90462,COC(=O)C1=C(C)NC(=S)NC1c1sccc1C,0,0.42605332,4906 -90464,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)n1,0,0.40698212,5497 -90468,COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1,0,0.253202,12500 -90491,CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC,0,0.17464207,18205 -90496,CCc1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.19081813,17014 -90518,COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.3430088,7712 -90531,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1,0,0.26767606,11580 -90549,COc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.18647969,17355 -90588,COc1ccc(-c2csc3ncn(-c4ccccc4OC)c(=O)c23)cc1OC,0,0.8027825,276 -90600,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1,0,0.13592719,21053 -90601,O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1,1,0.44858143,4315 -90612,c1ccc(CCn2cnc3ccccc32)cc1,0,0.34055814,7803 -90615,CC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1,0,0.40523005,5548 -90620,CCn1ncc(-c2csc(N)n2)c1C,0,0.2516407,12606 -90621,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccs1,0,0.3562098,7184 -90625,Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccccc3Br)C2)c1C,0,0.53631973,2598 -90629,CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1,0,0.1653283,18952 -90641,COC(=O)CSc1nc(NCc2ccccc2)nc(N(C)C)n1,0,0.1388036,20853 -90653,O=C(O)c1ccccc1CSc1ccccn1,0,0.125185,21708 -90671,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.26495606,11762 -90680,Cc1ccc2nsnc2c1NC(=O)COc1ccccc1,0,0.37667668,6418 -90681,NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.1331286,21242 -90696,COCc1nc2ccccc2n1Cc1ccccc1C,0,0.48811388,3458 -90744,Cc1oc2ccc(OS(C)(=O)=O)cc2c1C(=O)OC(C)C,0,0.36684814,6787 -90745,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.14104185,20698 -90757,COc1ccccc1N1CCN(C2CC(=O)N(C)C2=O)CC1,0,0.15943208,19382 -90759,O=C(CCc1ccccc1)NNC(=O)c1cccc(F)c1,0,0.1846193,17479 -90765,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.2633321,11872 -90775,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,0,0.29242474,10122 -90781,Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.215862,15103 -90811,O=C(N/N=C/C=C/c1ccco1)c1ccccc1Cl,0,0.58731437,1905 -90812,COc1cc(OC)c(CNC2CCCCCC2)cc1Br,0,0.39516908,5834 -90821,CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12,0,0.32824972,8323 -90837,Fc1ccccc1N1CCN(c2nnnn2-c2ccccc2)CC1,0,0.23860414,13543 -90843,Cc1cc(C)n(-c2nc(C(=O)O)cs2)n1,0,0.086629614,23454 -90848,FC(F)(F)c1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1,0,0.20449466,15966 -90861,C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O,0,0.41884193,5118 -90871,C=CCNc1c2c(nc3nnnn13)CCCC2,0,0.26657814,11655 -90876,COCCOC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.28421253,10557 -90877,O=C(O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.17728989,18030 -90906,N#C/C(=C\c1ccncc1)c1nc2ccccc2[nH]1,0,0.7249673,634 -90915,Clc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.67227924,1021 -90927,CC12CN3CC(C)(CN(C1)C3c1ccc(F)cc1)C2,0,0.18491553,17456 -90936,COc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.14413293,20461 -90947,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,0,0.14936647,20111 -90958,CC(C)Sc1nc2ncnc(N)c2[nH]1,0,0.23627384,13705 -90973,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.09991572,22943 -90984,COc1ccc(C(=O)C2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.21043457,15464 -90991,COCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,0,0.60683477,1654 -90999,CC(NC(=O)c1ccccc1F)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C,0,0.35317117,7303 -91024,CNC(=S)N1CCC(NC(=O)C(Cc2ccc(F)cc2)NC(C)=O)CC1,0,0.07375485,23786 -91053,Cn1cc(-c2ccno2)c(C(=O)O)n1,0,0.086349055,23463 -91059,CCOc1ccc(C(=O)Nc2cc(C)ccn2)cc1,0,0.32076102,8704 -91060,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1Cl,0,0.36706892,6774 -91065,Cc1ccnn1C(C)C(=O)O,0,0.15026993,20035 -91068,CCn1c(SCC(N)=O)nnc1-c1ccc2c(c1)OCO2,0,0.08673181,23444 -91082,Cc1ccc(C(=O)NC(=S)NNC(=O)CCN2CCOCC2)cc1,0,0.25499654,12389 -91103,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCO)CC1,0,0.20453642,15963 -91146,Cc1csc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.47168213,3784 -91167,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccc(O)c(OC)c2)cc1,0,0.17526293,18164 -91172,Cc1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1,0,0.35631433,7181 -91178,CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.20326506,16077 -91179,O=C(NCC1CCCO1)c1cc([N+](=O)[O-])ccc1Cl,0,0.22720252,14342 -91193,Cc1c(S(=O)(=O)N2CCCC(C(=O)O)C2)cnn1C,0,0.12208302,21898 -91203,COCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)NC2CCCCC2)cc1,0,0.3109124,9152 -91221,NC(=O)C1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1,0,0.2915219,10175 -91226,COc1ccccc1NC(=O)CCSc1nnc(-c2ccncc2)o1,0,0.11187758,22416 -91230,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.19281842,16869 -91234,COc1cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC,0,0.3335017,8117 -91254,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.22715075,14344 -91286,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1Cl,0,0.31617865,8926 -91287,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)n1,0,0.3297736,8264 -91294,N#CC1C=Cc2ccccc2N1C(=O)c1ccccc1,0,0.44023114,4533 -91326,CCn1c(SCC(N)=O)nnc1C(C)C,0,0.06558801,23948 -91354,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccncc1,0,0.3346927,8068 -91357,CC(=O)Cc1nsc(NC(=O)c2oc(-c3ccccc3Cl)cc2C)n1,0,0.4127403,5292 -91399,CCc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.26926398,11461 -91405,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2ccccn2)c1,0,0.18077247,17783 -91412,CC(C)N(C(=O)CSc1nnc(NC(=O)c2ccco2)s1)C(C)C,0,0.14125565,20684 -91426,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\C=C\c1ccc([N+](=O)[O-])o1,0,0.8609261,129 -91430,COCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.31282774,9087 -91448,O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.6077837,1645 -91454,CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.2766507,11028 -91494,Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(F)cc1,0,0.26202157,11956 -91524,Cc1ccc(Cl)cc1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.24846177,12859 -91541,Cc1ccccc1OCC(=O)N/N=C/c1ccccn1,0,0.25599155,12339 -91545,O=C(CNC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.27458233,11144 -91553,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.35705897,7163 -91586,Cc1ccccc1Nc1c(-c2ccccn2)nc2c(C)cccn12,0,0.7063536,753 -91594,CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(OC)c4)ccc3n2)CC1,0,0.7012294,789 -91607,Cc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-],0,0.6923333,855 -91611,COc1cccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1,0,0.2421389,13298 -91672,COc1cc2c(C(=O)NCCN(C)C)cn(CC(C)C)c(=O)c2cc1OC,0,0.26460078,11784 -91681,Cc1nn(CCCC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-],0,0.24930267,12788 -91699,CCOc1ccccc1NC(=S)N1CCCc2ccccc21,0,0.2571699,12245 -91707,Cc1[nH]c(C(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)c1C(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.7127738,716 -91740,COc1cccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)c1,0,0.48827013,3454 -91746,CCCn1c2ccc(F)cc2c2nnc(NN)nc21,0,0.4762022,3697 -91751,Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl,0,0.2933366,10080 -91752,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12,1,0.8135068,244 -91767,Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12,0,0.59346837,1830 -91780,C=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,0,0.23733802,13636 -91802,COc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1,0,0.2466011,12983 -91814,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)cc1,0,0.1245613,21743 -91843,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.21262997,15317 -91854,COc1cccc(OC)c1C(=O)N=c1sc2cc(S(C)(=O)=O)ccc2n1C,0,0.5353269,2609 -91859,COc1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)c(OC)c1,0,0.15357067,19796 -91876,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2C)c1,1,0.7160629,690 -91879,CCCCC(=O)N/N=C(/C)C1=C(C)C(C)(C)OC1=O,0,0.19726954,16537 -91881,OCCNC(=S)Nc1ccc2nsnc2c1,0,0.51906157,2879 -91883,Cc1cc(C(F)(F)F)n2ncc(-c3cccc(Br)c3)c2n1,0,0.44269574,4466 -91888,Cc1nonc1OCCNCCNc1ccccc1[N+](=O)[O-],0,0.25421575,12436 -91897,CCOCCCNC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,0,0.21699093,15030 -91903,COC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,0,0.16081162,19293 -91904,COc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1,0,0.4183889,5127 -91941,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.17921607,17890 -91945,Cc1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1Cl,0,0.12548889,21685 -91978,COC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.13163215,21324 -91989,COc1ccc(Nc2c(-c3ccc(OC)cc3)nc3cnccn23)cc1,0,0.600154,1730 -91992,Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br,0,0.0676428,23920 -92001,COc1cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC,0,0.68704444,898 -92013,Cc1cccc(C(=O)NNC(=O)Nc2ccccc2)c1,0,0.2674935,11590 -92016,COC(=O)c1cn(NC(=O)Cc2c(F)cccc2Cl)c(=O)c2ccccc12,0,0.24390832,13178 -92021,C=CC(C)C(C(=O)c1ccccc1)N(C)C,0,0.3763585,6426 -92031,CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7480505,504 -92044,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.2692113,11471 -92055,COc1cccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)c1,0,0.24623755,13013 -92057,CCCCN(C)CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.07843188,23672 -92117,O=C(N/N=C1\CCCc2ccccc21)c1cccc(Br)c1,0,0.4316362,4745 -92153,CC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1,0,0.45841944,4092 -92154,Cc1cc(N2CCN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)c2ccccc2n1,0,0.77653337,375 -92159,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1,0,0.56327885,2214 -92182,Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.22406624,14552 -92205,CC(C)CNC(=O)C(=O)NCc1ccccn1,0,0.2339158,13882 -92211,COc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1,0,0.5039016,3156 -92222,CC(=O)NC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1,0,0.29078487,10215 -92225,Cc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.33403143,8106 -92238,CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1,0,0.73497295,579 -92259,Cc1cccc(OCC(=O)NCc2cc(C)nc3ccccc23)c1,0,0.39295578,5912 -92260,COC(=O)C1c2ccccc2-c2ccccc21,0,0.33077064,8226 -92276,CCOC(=O)COc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1,0,0.403925,5586 -92291,CN(C)c1nc(C#N)nc(N(C)C)n1,0,0.269891,11429 -92308,C/C(=N/NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1,0,0.23114312,14066 -92333,COc1ccc(C=Nc2cccc3ncccc23)cc1,0,0.71152896,724 -92361,Cc1cccc2c1N(C)C(=O)C2=O,0,0.5349741,2619 -92363,CC(C)OC(=O)Nc1ccc(N=C(N)N[N+](=O)[O-])cc1,0,0.20181818,16175 -92382,CCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.22007288,14821 -92385,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccccc2F)S1,0,0.16409697,19024 -92407,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccccc1,0,0.28098795,10767 -92428,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CCCO1,0,0.1722224,18410 -92448,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccc(F)cc1,0,0.34923,7442 -92455,Cc1cc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc2n1,0,0.29276794,10106 -92466,Cc1c(C(=O)NN)sc(-c2ccccc2)c1C#N,0,0.337101,7960 -92468,CC(Nc1[nH]c(=O)n(C)c(=O)c1N=O)c1ccccc1,0,0.29618683,9917 -92471,Cc1cc(N/N=C/c2ccccc2F)c2ccccc2n1,0,0.82278293,214 -92474,COc1ccc(CNC(=O)C2CCCN2C)cc1OC,0,0.15406299,19766 -92489,CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC3=CC(=O)CC(C)(C)C3)CC2)cc1,0,0.1545056,19722 -92508,CN(C)c1ccc(NC(=O)C(=O)NCCOc2ccccc2)cc1,0,0.4007035,5685 -92518,CCCCCCOc1ccc(N2C(=O)CC(SC(=NCC)NCC)C2=O)cc1,0,0.16248009,19155 -92528,Cc1cccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)c1,1,0.45689684,4119 -92531,CCOC(=O)C(=O)NNc1ccc(Cl)cc1,0,0.30184224,9624 -92545,[O-]/[N+](=C\c1cccc(Br)c1)c1ccccc1,0,0.5801085,1987 -92566,COc1ccccc1NC(=S)N1CCCc2ccccc21,0,0.25496864,12391 -92571,COCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C,0,0.35638618,7180 -92574,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccccc3C)oc12,0,0.34943977,7431 -92604,COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1,0,0.16167016,19227 -92610,CCC(Cc1ccccc1)NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2,0,0.12268969,21865 -92631,CC1=C(C(=O)NCc2ccc(Cl)cc2)C2(CCC(C)CC2)OC1=O,0,0.18298337,17588 -92654,Cc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F,0,0.1618884,19207 -92657,Cn1c(=O)cc(OCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.15972655,19360 -92691,COc1ccc(C(=O)c2cnc[nH]2)cc1OC,0,0.3131044,9074 -92710,Cc1cc(CNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c2ccccc2n1,0,0.21944082,14868 -92773,CCc1ccccc1NC(=S)N(Cc1ccc(Cl)cc1)CP(=O)(OC)OC,0,0.19600266,16626 -92780,Cc1ccc(CNC(=O)CNC(=S)N(Cc2ccccc2)Cc2ccccc2F)cc1,0,0.30211812,9608 -92784,COc1ccc(Cl)cc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.13249093,21289 -92794,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)oc12,0,0.42481786,4935 -92822,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.06495745,23960 -92826,CCOC(=O)c1ccc2ncc(-c3ccccc3)nc2c1,0,0.31802654,8837 -92833,CC(Sc1ccccc1)C(=O)NN=C1CCN(C)CC1,0,0.1996154,16340 -92876,CCOC(=O)C1=C(c2ccccc2)NC(=O)N(C(C)=O)C1c1cccc([N+](=O)[O-])c1,0,0.30334327,9544 -92884,CC(/C=N/NC(=O)c1ccco1)=C\c1ccccc1,0,0.6052488,1676 -92897,CNC(=O)CSc1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,0,0.19047032,17042 -92905,Cc1ccccc1NCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.7302177,613 -92910,CCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1,0,0.10439805,22760 -92947,CCOc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)Nc3ccccc3F)c2=O)cc1,0,0.3074425,9325 -92952,CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.22620583,14399 -92993,OCCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)CC1,0,0.5585686,2273 -93002,CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1,0,0.4773757,3673 -93008,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1Cl,0,0.47696984,3686 -93019,CCn1nc(C)c(CNC(=O)Nc2ccccc2C(=O)OC)c1C,0,0.24808566,12881 -93034,CCc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)OC3)cc1,0,0.43894765,4571 -93046,CCCN1Cc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2C1=O,0,0.39088738,5978 -93047,CCCN1Cc2cccc(C(=O)NCc3ccc(C)cc3)c2C1=O,0,0.26540393,11741 -93048,COCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2C)Sc2ccccc21,0,0.48163566,3594 -93050,CCCCN(CC)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C,0,0.37077236,6657 -93056,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cccc(F)c4)c3C2=O)CC1,0,0.2978279,9835 -93070,CCOC(=O)c1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.23814403,13575 -93071,COCCCNC(=O)CSc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N,0,0.12574744,21669 -93111,Cc1cccc(NCC(=O)N/N=C/c2cccc(Br)c2)c1,0,0.56214887,2227 -93122,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1c(F)cccc1F,0,0.3163855,8907 -93141,CC(=O)Nc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1,0,0.5696528,2125 -93146,Cc1cccnc1NC1(C(F)(F)F)N=C2SCCN2C1=O,0,0.12785053,21533 -93185,Clc1cccc(C2NCc3ccccc3-n3cccc32)c1,0,0.59642935,1784 -93211,C#CC(C)(CC)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1,0,0.21035434,15471 -93221,COC(=O)c1cccnc1NC(=S)NC(C)C,0,0.18397099,17523 -93236,Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1,0,0.31106243,9147 -93276,Cc1ccc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,0,0.40080866,5682 -93309,Cc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.29984248,9725 -93314,COc1ccc(CCN2CC(C(=O)NCCc3ccc(C)cc3)CC2=O)cc1OC,0,0.17091039,18526 -93323,CCCCC(CC)CNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.21311565,15280 -93327,Clc1ccccc1C1NCc2ccccc2-n2cccc21,0,0.6632219,1087 -93351,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1,0,0.39352682,5895 -93371,O=C(c1ccccc1)c1ccccn1,0,0.35568172,7214 -93376,O=C(CSCc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.11394216,22320 -93379,Cc1ccc(CC(=S)N2CCOCC2)cc1,0,0.25199252,12572 -93380,CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(C)cc3)c2C1=O,0,0.23378003,13887 -93384,COc1ccccc1Nc1nc2ccccc2n2cnnc12,0,0.49824038,3267 -93386,O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])CC1,0,0.43798345,4595 -93404,CN(C)C(=O)C1C2NC(=S)N(c3cccc(Cl)c3)C1(C)Oc1ccc(Cl)cc12,0,0.507003,3098 -93423,CC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2,0,0.29523495,9973 -93431,CN(C)C(CNC(=S)Nc1ccccc1Cl)c1cccnc1,0,0.41492844,5236 -93456,CCN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,0,0.15204632,19920 -93462,Cc1ccc(-c2nnc(Cc3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.14775996,20217 -93517,COc1cccc(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)c1,0,0.42708823,4872 -93525,COc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.17947298,17875 -93545,CCOc1ccc(NC(=S)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.32201475,8636 -93551,Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(Br)cn23)cc1,0,0.692653,850 -93573,COc1ccc(Cc2nnc(-c3ccccc3)o2)cc1,0,0.22088921,14760 -93581,CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1,0,0.17474645,18200 -93606,O=C(CSCc1ccccc1F)NCc1ccc(F)cc1,0,0.18190433,17685 -93608,O=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1,0,0.27544516,11103 -93616,COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1OC,0,0.37957448,6334 -93631,COC(=O)c1ccccc1NC(=S)N1CCC(N2CCCCC2)CC1,0,0.21628423,15078 -93643,COc1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1,0,0.13351491,21221 -93649,COc1ccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c(OC)c1,0,0.1908006,17018 -93661,Cc1ccccc1NC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.7423392,530 -93665,CCOC(=O)CNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.16223228,19169 -93681,Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.26777726,11575 -93706,O=C1N/C(=N\N=C\c2ccco2)SC1Cc1ccc(F)cc1,0,0.41927463,5101 -93761,CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1N1CCCCC1,0,0.35549727,7217 -93776,CC(=O)c1ccc(NC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1,0,0.3039727,9499 -93798,CN(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1,0,0.90527153,51 -93818,COc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1,0,0.17180602,18448 -93851,CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(CC(C)C)SC5=NC4=O)cc3)nc2s1,0,0.25189924,12582 -93881,COc1cccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1OC,0,0.30044553,9696 -93886,CCOc1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.45325938,4207 -93887,COc1ccc(NC(=O)c2csc3c2CCCCC3)c(OC)c1,0,0.40806943,5455 -93897,O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21,1,0.6212798,1480 -93919,Cn1c2ccccc2c2cnn(CC(=O)N3CCCCC3)c(=O)c21,0,0.089638054,23344 -93939,O=C(NCc1ccccc1)c1csc2c1CCCC2,0,0.22223449,14670 -93946,O=S(=O)(Cc1ccccc1Cl)NCc1ccccc1,0,0.29805005,9827 -93977,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1,0,0.1814857,17725 -94001,O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1,0,0.6112024,1599 -94004,CC(=O)c1cccc(N2C(=O)Nc3ccccc3N2O)c1,0,0.42362735,4965 -94013,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1O,0,0.638862,1295 -94037,O=C(CNC(=O)c1ccncc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.11405966,22310 -94062,COc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.2769764,11009 -94063,OCC(O)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.36323637,6918 -94067,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCS1,0,0.23284577,13950 -94070,Cc1ccccc1OCCc1c(C)[nH]c(=S)[nH]c1=O,1,0.3490243,7460 -94086,COc1cc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2cc1OC,0,0.43644702,4626 -94087,COc1ccccc1CNC(=O)c1csc2c1CCCC2,0,0.32321194,8589 -94094,CCOC(=O)C1(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)C(=O)C(=O)N1c1ccccc1,0,0.4837134,3548 -94106,C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S,0,0.40418717,5578 -94129,O=C(CF)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,0,0.30541375,9434 -94146,Cc1oc(-c2cccc(Br)c2)[n+]([O-])c1C,0,0.40264818,5629 -94155,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.18262294,17620 -94159,CCCCC(CC)CNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O,0,0.117903374,22110 -94181,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1cccs1,0,0.1692419,18663 -94198,Cc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1,0,0.18037292,17813 -94203,O=C(O)CCCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.24455906,13138 -94205,Cc1nnc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)s1,0,0.18938349,17123 -94207,CC(=O)c1cccc(NC(=O)c2csc3c2CCCCC3)c1,0,0.24487893,13117 -94220,CC1=CC(C)(C)NC(=O)N1c1ccc(C)cc1,0,0.33597758,8009 -94235,COc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C,0,0.12707059,21589 -94241,COc1ccccc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.36210054,6962 -94259,CCOC(=O)c1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.3178085,8848 -94262,CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(=O)c2=O)CC1,0,0.24304174,13229 -94268,Cc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.17287467,18366 -94275,Cc1ccc(O)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1,1,0.47529376,3718 -94276,COc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)cc1,0,0.22574231,14438 -94277,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.2518094,12589 -94280,COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1OC,0,0.28526968,10490 -94296,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C,0,0.30569792,9419 -94331,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1Cl,0,0.19703157,16556 -94337,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1,0,0.14872843,20150 -94348,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.3767763,6414 -94352,CCOc1cc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1O,1,0.7343303,587 -94354,CCOC(=O)c1c(O)c(Cl)c(C)[nH]c1=O,0,0.3233866,8580 -94363,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.15608846,19612 -94365,Cc1cc(NC(=O)c2cc(-c3ccc(O)cc3)on2)no1,0,0.5343276,2628 -94373,CC1CC(C)CN(C(=O)C(Cc2ccccc2)n2cccc2)C1,0,0.17474508,18201 -94378,O=C(Nc1ccc(F)cc1)C(Cc1ccccc1)n1cccc1,0,0.18917786,17154 -94379,COc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1,0,0.41547862,5210 -94385,CCn1cnc2c(oc3ccccc32)c1=O,0,0.36960343,6694 -94386,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)N1CCOCC1,0,0.14754443,20228 -94410,CCOC(=O)C1CCN(c2c(NCc3ccc(N(C)C)cc3)c(=O)c2=O)CC1,0,0.32493973,8489 -94451,COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1,0,0.2957963,9939 -94459,O=C1c2ccccc2NC(c2cccc(O)c2)N1NS(=O)(=O)c1ccccc1,0,0.34769934,7510 -94471,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c(oc3ccccc32)c1=O,0,0.3509552,7380 -94479,CCCCNC(=O)c1cc(C)no1,0,0.19205776,16931 -94514,[O-][n+]1cccc2c(Br)cc(Br)c(O)c21,0,0.5222695,2841 -94518,COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1,0,0.43988073,4542 -94530,CC1(C)CC2(CC(c3ccccc3F)c3cc(Cl)c(O)cc3O2)NC(=S)N1,0,0.49374843,3344 -94532,CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(Cl)cc1,0,0.28566256,10468 -94550,COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)c1,0,0.54636663,2450 -94555,CCc1ccc(NC(=S)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.15097709,19998 -94567,Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2C)c1,0,0.37141287,6635 -94578,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.22863822,14237 -94581,CCOC(=O)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(CC)CC)n1,0,0.39320433,5902 -94628,O=C(Cn1cc2c(n1)CCCCC2)Nc1ccccc1Cl,0,0.20743589,15725 -94644,Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.20852834,15626 -94669,Cc1ccc(NCc2ccccc2O)cc1C,0,0.4420921,4490 -94707,COc1ccc(CNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.1455884,20357 -94717,O=C(CCSCc1ccccc1F)NCCc1ccccc1,0,0.06261546,23986 -94743,Cc1ccc(C)c(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.26992235,11426 -94766,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C,0,0.23351488,13911 -94777,CCC(C)(C)NC(=O)CCn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.17780164,17987 -94778,CCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,0,0.1826893,17613 -94779,COc1cccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)c1,0,0.34730405,7530 -94795,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC,0,0.08633072,23466 -94807,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccco3)ccc21,0,0.28889337,10307 -94812,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.06776208,23917 -94816,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1C,0,0.091675706,23270 -94827,CCC1COC(c2cccn2Cc2ccc(Cl)cc2)=N1,0,0.31868544,8802 -94836,CC(C)C1COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.22931428,14193 -94850,Cc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2C)o1,0,0.4287348,4831 -94881,O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1cccs1,0,0.58045334,1983 -94901,O=C(CCn1c(=S)oc2ccccc21)Nc1ccc(F)cc1,0,0.17930323,17881 -94905,O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(F)c1,0,0.18765186,17267 -94906,O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1F,0,0.17338908,18322 -94919,CC(C)c1ccc(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.18355487,17542 -94929,CC(C)(C)NC(=S)N1CCn2cccc2C1c1cccnc1,0,0.19959822,16345 -94939,Cc1ccccc1CS(=O)(=O)c1ccc(C(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.5055501,3127 -94942,CCOC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)nc3ccccc23)CC1,0,0.43242255,4725 -94971,Fc1ccccc1CN(CCN1CCOCC1)C(=S)Nc1ccccc1Cl,0,0.21033174,15476 -94976,COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.20150241,16197 -94981,CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1,0,0.5520284,2362 -94984,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.19475645,16713 -95000,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.12214848,21896 -95019,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1,0,0.20445646,15973 -95022,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,0,0.1841414,17516 -95092,Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1,0,0.06926759,23879 -95093,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1,0,0.1639576,19033 -95108,CC(C)C1N(C(=O)CN2CCCCC2)CCN1S(=O)(=O)c1ccccc1,0,0.17379113,18280 -95112,CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.226732,14368 -95119,CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.27588162,11068 -95135,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.41651994,5178 -95148,Cc1sc(NC(=O)CCCC(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.32975137,8266 -95151,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.16880539,18696 -95163,CC1CC(C)CN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)C1,0,0.36911932,6709 -95165,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1O,0,0.6428063,1259 -95170,COCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.21717954,15013 -95177,COc1ccc(NC(=O)c2c[nH]n3c(=O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl,0,0.2589951,12155 -95193,COc1ccc2nc3oc(C(=O)N4CCC5(CC4)OCCO5)cc3cc2c1,0,0.51752,2896 -95199,CCCCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.25399736,12448 -95211,CCOC(=O)C1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C1,0,0.27313817,11247 -95230,Cc1ccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(C)(=O)=O)c(C)c1,0,0.40925,5413 -95237,CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1,0,0.16804574,18746 -95245,CC1CCC/C(=C\Nc2ccc(C(=O)O)cc2)C1=O,0,0.27438903,11160 -95278,CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.28054726,10800 -95279,COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1,0,0.6250252,1439 -95294,C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/NC(N)=S,0,0.54319876,2501 -95327,CC(C)CNP(=S)(c1ccccc1)C(C)(C)C,0,0.15577818,19635 -95337,CCc1ccccc1NC(=S)N(CCOC)C(C)c1ccco1,0,0.18312813,17577 -95364,CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S,0,0.64621735,1229 -95370,C/C(=N\Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccccc1,0,0.38829184,6059 -95390,Cc1cccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.21235928,15334 -95392,Cc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.2240841,14550 -95403,CSc1cccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c1,0,0.27506226,11124 -95404,CC(=O)c1cccc(NS(C)(=O)=O)c1,0,0.20515369,15912 -95410,O=C(O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1,0,0.6259594,1432 -95418,COc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.5763562,2038 -95432,C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0,0.2536865,12471 -95436,COCCN(C(=S)Nc1ccc(C)cc1)C(C)c1ccco1,0,0.19071433,17023 -95440,COc1cc(-c2nc3ccccn3c2/N=C/c2cccc(F)c2)ccc1O,0,0.5888079,1888 -95453,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.27419755,11177 -95459,Cc1ccc(O)c(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])c1,0,0.37086037,6655 -95465,O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)c1,0,0.26590163,11707 -95474,COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1,0,0.25504994,12385 -95475,O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2,0,0.20627868,15816 -95489,COc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O,0,0.26005372,12078 -95501,CCOC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.19715117,16545 -95505,O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1ccccc1O,0,0.46676835,3886 -95520,CCC(C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.12812708,21513 -95523,CCc1ccc(NC(=O)NCC2CCN(c3ccc(OC)cc3)C2)cc1,0,0.32639572,8406 -95525,COc1cc(Cl)ccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.2641437,11821 -95549,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.19180825,16951 -95553,Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1C,0,0.5413982,2525 -95558,Cc1cc(C)cc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.26108956,12017 -95559,COc1ccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)cc1,0,0.34090883,7784 -95563,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2F)cc1OC,0,0.29501423,9987 -95575,CCCCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1,0,0.27337536,11226 -95589,COC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1,0,0.19357239,16799 -95592,Cn1c(NC(=O)/C=C\c2ccccc2)cc(=O)n(C)c1=O,0,0.31831634,8823 -95593,CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,0,0.38876948,6046 -95598,Cc1ccc(S(N)(=O)=O)c(C)c1-n1cnnn1,0,0.18328722,17557 -95606,COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccc(F)cc3)c2cc1OC,1,0.7164367,686 -95619,COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1O,0,0.72253126,644 -95621,O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.16316669,19099 -95622,CCCCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.13287617,21258 -95624,Cc1cc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1,0,0.45722738,4111 -95629,O=C(NCc1cccs1)C(=O)c1c[nH]c2ccccc12,0,0.38613996,6132 -95632,Cc1c(NS(C)(=O)=O)cccc1-c1nc2cccnc2s1,0,0.629306,1392 -95636,CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.093130104,23213 -95660,CCn1c(=NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)ccc(OC)c21,0,0.2140058,15221 -95690,CC(C)CC(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.11381915,22330 -95693,COc1ccc(C)c2sc(=NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n(C)c12,0,0.2624393,11936 -95708,O=C(NCCc1csc(-c2ccccc2)n1)c1c(F)cccc1F,0,0.414054,5265 -95734,Cc1ccc(NC(=S)N2CCC(c3ccccc3)C2)c(Cl)c1,0,0.23171173,14027 -95738,COc1cc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc(OC)c1OC,0,0.26543242,11736 -95747,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccccc2)CC1,0,0.17200059,18432 -95750,CCCCN(CC)Cc1ccc(CNC(=S)Nc2cccc(F)c2)o1,0,0.23436627,13848 -95760,CCn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.23502532,13797 -95779,COc1ccccc1N1CCN(C(CNS(C)(=O)=O)c2cccnc2)CC1,0,0.24611205,13022 -95785,COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.27444774,11155 -95786,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccco1)C(=S)NC(C)(C)C,0,0.4482059,4325 -95790,COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1O,0,0.7977727,293 -95800,CCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2ccc(C)nc21,0,0.38750243,6093 -95807,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3C)c(=O)[nH]2)CC1,0,0.21878657,14919 -95815,COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1,0,0.3004048,9699 -95820,CCOC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1)OCC,0,0.33467922,8072 -95832,Cc1cc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)ccc1Cl,0,0.41750088,5149 -95861,CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.47089827,3802 -95903,CC(C)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.37977383,6327 -95914,Cn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.21465233,15185 -95926,O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1F,0,0.36480165,6859 -95965,CCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1,1,0.44280875,4461 -95997,COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12,1,0.17610763,18098 -96006,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1,0,0.16352454,19072 -96011,Cc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.412104,5318 -96015,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2ccco2)c2ccccc21,0,0.30564585,9421 -96017,Clc1cccc(CSc2ccc(-c3cccnc3)nn2)c1,0,0.19637085,16602 -96031,Cc1c(Cl)cccc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.16626053,18876 -96056,c1ccc(OCc2nnc3n2CCCCC3)cc1,0,0.106170416,22678 -96061,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1[N+](=O)[O-],0,0.31032977,9176 -96062,CCOC(=O)c1sc(=NC(=O)c2ccccc2)n(C)c1C,0,0.3088905,9255 -96063,COC(=O)c1c(NC(C)=O)sc(C)c1C,0,0.27025387,11398 -96066,COc1ccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)cc1OC,0,0.27603307,11063 -96068,Cc1nnsc1C(=O)Nc1cccc(Cl)c1,0,0.3036162,9521 -96091,COc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1,0,0.47099355,3798 -96097,COc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1OC,0,0.4458286,4380 -96102,CCN1CCc2c(OCc3ccccc3)cccc2C1=O,0,0.2910573,10199 -96133,Cc1ccc(C)c(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.506596,3107 -96174,CSc1nnc(C)c(=O)n1COC(=O)c1ccccc1,0,0.17014442,18579 -96180,CC(=O)c1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.27759755,10964 -96245,COc1ccc(CCNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.17901373,17903 -96249,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(OC)c(OC)c2)cc1C,0,0.39833602,5742 -96254,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.33090442,8218 -96264,CCOc1ccc(N(C(=O)C2CCCO2)C2C=CS(=O)(=O)C2)cc1,0,0.1621642,19179 -96281,CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.4356435,4645 -96313,O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)C1CCCO1,0,0.33539748,8028 -96317,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)s1,0,0.36199176,6966 -96337,O=C(Nc1nnc(-c2ccncc2)o1)c1ccccc1F,0,0.28339583,10607 -96338,NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.24912518,12810 -96356,CC(C)(C)n1nc2c(c1NC(=O)COc1ccccc1F)CS(=O)(=O)C2,0,0.2986354,9790 -96392,Cc1nc(C)c(C(=O)Nc2ncc([N+](=O)[O-])s2)o1,0,0.37761354,6390 -96395,COc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1,0,0.14107972,20694 -96409,COc1ccc(N2CCN(C(CNS(C)(=O)=O)c3ccco3)CC2)cc1,0,0.15960088,19371 -96415,CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/N(C)C,0,0.46822146,3856 -96416,CCN(CC)C(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.056043603,24050 -96417,CC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1,0,0.4077103,5475 -96434,CC1CCN(C(=O)COc2cccc3c2CCN(C)C3=O)CC1,0,0.12766051,21552 -96482,CCn1c(SCc2ccccc2)nc2c(c1=O)SCC2,0,0.20362249,16043 -96497,Cc1ccccc1C1NC(=S)NC2=C1C(=O)CC(C)(C)C2,0,0.21273467,15314 -96506,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)cc1,0,0.1674077,18796 -96513,C/C(=N\N=C1\NC(=O)C(Cc2ccccc2)S1)c1ccccc1,0,0.49335268,3350 -96541,COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC,0,0.6685303,1051 -96545,CCOc1ccc(-c2ccc(SCC)nn2)cc1,0,0.15451401,19719 -96547,CCOc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1,0,0.067947894,23914 -96552,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NC1CCCC1,0,0.14646167,20294 -96557,O=C(CNC(=O)c1ccccc1)N/N=C/c1ccccc1Cl,0,0.32056862,8711 -96558,Cc1cccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)c1,0,0.21739937,14998 -96561,CCOC(=O)c1sc(=NC(=O)c2ccc(C)cc2)n(C)c1C,0,0.32315576,8592 -96616,COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC,0,0.6897099,881 -96619,CCOC(=O)c1oc2ccccc2c1NC(=O)C(C)(C)C,0,0.2538589,12456 -96628,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)o1,0,0.20921534,15572 -96665,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c(OC)c1,0,0.2221436,14674 -96667,CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)OC,0,0.17527416,18162 -96669,Brc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.28079233,10780 -96671,CCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl,0,0.34193903,7748 -96679,COc1ccc(N2CCN(C(CNC(=O)C(C)(C)C)c3ccco3)CC2)cc1,0,0.14517903,20387 -96691,Cc1ccc(C)c(NCC(O)c2ccccc2)c1,0,0.30816156,9288 -96700,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCCc1ccccc1,0,0.06623339,23942 -96759,COC(=O)C1=C(NC(=O)c2ccccc2[N+](=O)[O-])CCS1,0,0.27835312,10913 -96770,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.14203188,20607 -96777,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(O)c1,0,0.43537152,4652 -96784,COc1ccc(CC(=O)N2CCN=C2SC)cc1OC,0,0.20372488,16035 -96786,COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.2891467,10292 -96801,Cc1ccccc1CSc1nnc(C)c(=O)n1N,0,0.18367003,17533 -96806,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.12349124,21814 -96825,O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl,0,0.29603267,9923 -96828,Cc1ccccc1NC1(C#N)CCCCC1,0,0.19991541,16316 -96847,O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)NO,0,0.21834764,14944 -96852,Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1,0,0.42680857,4881 -96877,O=C(NCCCn1ccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.1539464,19771 -96878,CCOc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CCCO1,0,0.36772594,6754 -96897,Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.39114666,5971 -96901,CCN(CC)C(=O)Nc1ccc(Br)cc1,0,0.22193222,14689 -96926,COc1ccc(C(=O)N2CCN=C2SC)cc1,0,0.1861166,17374 -96932,Cc1cccc(CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.23714763,13645 -96934,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1,0,0.51093763,3022 -96946,CCN1CCc2c(OCC(=O)Nc3cccc(C)c3)cccc2C1=O,0,0.2557102,12354 -96948,O=C(NNc1ccc(O)cc1)c1ccc(Br)cc1,0,0.50232166,3201 -96976,Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2665218,11660 -96977,CC(=O)COc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1,0,0.43082017,4774 -96980,COc1ccc(OC)c2sc(Cl)nc12,0,0.5099602,3044 -96990,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1,0,0.13796034,20911 -96995,CCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,0,0.4168095,5164 -97003,CCOc1cccc2sc(Cl)nc12,0,0.39912918,5720 -97010,CCN(CC)C(=O)c1sc2nc(-c3ccccc3)ccc2c1N,1,0.59628505,1786 -97014,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)Nc1cccc(F)c1,0,0.50674,3102 -97020,Cc1cccn2cc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc12,0,0.38353828,6208 -97041,COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,0,0.19860229,16414 -97066,COc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1OC,0,0.62163275,1477 -97092,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.24321972,13219 -97115,Cc1ccc(Cn2cc(SCC(N)=O)c3ccccc32)cc1,0,0.21277581,15310 -97125,COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1,0,0.1928536,16863 -97140,Cc1ccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)c(C)c1,0,0.4788179,3641 -97160,COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.3011136,9669 -97166,Brc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.52437997,2812 -97179,COc1ccc(-c2cn[nH]c2C)cc1OC,0,0.43765518,4598 -97193,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccccc1,0,0.46880284,3846 -97197,Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1,0,0.3910428,5974 -97201,COC(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)OC,0,0.36709768,6773 -97202,C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1,0,0.1528604,19853 -97205,O=S(=O)(c1ccc(F)cc1)c1snnc1-c1ccccc1,0,0.44383365,4439 -97216,CCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.385326,6158 -97223,CN(C)c1nnnn1-c1ccc(Cl)cc1,0,0.2631463,11886 -97243,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.09125116,23290 -97244,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1,0,0.13943787,20808 -97248,CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.86518955,120 -97252,N#Cc1ccccc1S(=O)(=O)c1ccccc1C(=O)Nc1ccccc1,0,0.47604468,3701 -97262,CN(C)c1nc(N(C)C)n(Cc2c(Cl)cccc2Cl)n1,0,0.3654011,6836 -97265,Cc1ccc(NC(=O)Nc2ccccc2CC[N+](=O)[O-])cc1,0,0.23899364,13515 -97279,COc1ccc(C=O)cc1COc1ccc([N+](=O)[O-])c(C)c1,1,0.59714276,1774 -97287,CCCNc1cc(COC)nc(-c2ccccc2)n1,0,0.20797227,15668 -97317,CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC,0,0.50173604,3212 -97324,CSc1nc2ncc(C#N)cn2n1,0,0.29868817,9786 -97380,COc1cc(NC(=O)c2c(F)cccc2F)c(Cl)cc1Cl,0,0.5292225,2715 -97391,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1,0,0.34625188,7573 -97396,COc1ccccc1-c1nc(-c2ccccc2)[nH]c(=O)c1C#N,0,0.8044056,272 -97408,CSc1nsc(/C=C/Nc2ccc(C)c(C)c2)c1C#N,1,0.6495983,1205 -97416,OCCNc1nc2nonc2nc1NCCO,0,0.31629512,8916 -97434,COc1ccc(CS(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1,1,0.4457746,4386 -97442,Cc1ccc(-c2cc(C(=O)O)n[nH]2)s1,0,0.104782626,22746 -97449,COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1OC,0,0.34240434,7735 -97458,COc1ccc(CNS(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1,0,0.3739799,6514 -97467,Cc1ccc(CNS(=O)(=O)NCc2ccccc2F)cc1,0,0.30378842,9510 -97469,Nc1n[nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12,1,0.41730896,5151 -97481,Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1,0,0.55011624,2402 -97492,O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.067835204,23916 -97510,CC(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1,0,0.17310536,18342 -97514,COC(=O)c1cc(C#N)c(=O)[nH]c1C,0,0.26729167,11604 -97529,COc1ccc(N2C(=O)CSCC2=O)cc1OC,0,0.20814936,15654 -97533,CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2C)s1,0,0.17424762,18239 -97538,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,0,0.29993585,9722 -97566,COc1ccc(C(C(=O)NC2CCCC2)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.13849252,20871 -97583,COc1ccc(S(=O)(=O)NNC(N)=S)cc1,0,0.30692008,9348 -97602,COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.27558815,11091 -97617,Cc1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.26732016,11600 -97647,CCOC(=O)c1c(OCCO)nn(-c2ccc(Cl)cc2)c1N,0,0.41542256,5215 -97648,N#CCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.24164128,13334 -97660,COc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.46516278,3936 -97698,Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CCO,0,0.23610361,13717 -97701,CS(=O)(=O)Nc1cccc2[nH]ncc12,0,0.25104672,12657 -97702,CC(C)Nc1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N,0,0.7330017,596 -97709,CN(C(=O)c1cccn(Cc2ccccc2)c1=O)c1ccccc1,0,0.2982332,9812 -97721,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1,0,0.44629294,4370 -97769,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1,0,0.24972403,12755 -97778,Cc1ccccc1Cc1ccc(Cl)nn1,0,0.2551049,12382 -97784,Cc1nnsc1Sc1ccccc1,0,0.30780175,9304 -97789,Cc1cc(C)nc(NC(N)=S)n1,0,0.33165023,8186 -97803,Cn1cc(C(=O)NCCCC(=O)NCc2ccccc2)c(C(F)(F)F)n1,0,0.18020187,17830 -97810,CNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,0,0.16699678,18824 -97831,O=S(=O)(Cc1cc(-c2ccccc2Cl)no1)c1ccccc1,0,0.42590928,4911 -97838,NC(=O)NOCc1c(Cl)cccc1Cl,0,0.19851252,16423 -97849,CC(C)CC(NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(N)=O,0,0.1243993,21753 -97850,Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.576889,2031 -97855,CCOC(=O)C(C)Sc1nc(-c2ccccc2)nc2ccccc12,0,0.35794374,7125 -97865,Cc1cc(C)n(C)c(=O)c1C#N,0,0.31218794,9104 -97884,COc1ccc(C(=O)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,0,0.4389159,4573 -97886,CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCN(CCO)CC1)CCCC2,0,0.45303157,4212 -97889,COc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,0,0.2734229,11222 -97891,Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1,0,0.2370073,13657 -97896,O=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O,0,0.2640683,11824 -97901,CN(C)/N=C1\CCS(=O)(=O)c2sccc21,0,0.2632224,11881 -97910,COc1ccc(N/C=C/C(=C(C#N)C#N)N(C)C)cc1,0,0.52920973,2716 -97946,COc1cccc(CCNC(=O)c2ccc(C#N)cc2)c1,0,0.3220169,8635 -97970,CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,0,0.37170827,6621 -97979,CN(C)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.44552317,4392 -97984,O=C(CN1CCOCC1)NN=C(c1ccccc1)c1ccccc1,0,0.41563833,5206 -97989,COc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2,0,0.6046639,1684 -97993,Nc1ncc2c(n1)-c1cc(Cl)ccc1SC2,0,0.5054287,3131 -98018,CN(C)/C=C(\C#N)C(=O)Nc1ccc(O)cc1F,0,0.4439976,4432 -98044,CSc1c(C#N)sc(=S)n1-c1ccc(C)cc1,0,0.50834215,3077 -98063,CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O,0,0.6247977,1444 -98065,Cc1cc2c(ncn2Cc2ccccc2)c(N)c1C,0,0.5734157,2074 -98104,CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.24676915,12972 -98111,Nc1cnn(Cc2ccccc2F)c1,0,0.3056446,9422 -98113,COC(=O)Cc1c(O)ccn(Cc2ccc(OC)c(OC)c2)c1=O,0,0.12910692,21467 -98126,COC(=O)Cc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O,0,0.07708087,23716 -98157,CO/N=C(/C)c1ccc(CC#N)s1,0,0.25988245,12095 -98161,CC(C)(C)NC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.095063746,23134 -98201,CC(=O)Nc1ccccc1OCc1cnc(Cl)s1,0,0.3036218,9519 -98204,COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.41842192,5125 -98220,O=C(NNC(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1,0,0.25703016,12254 -98235,COc1ccccc1Cn1c(C)nnc1-c1cnn(C)c1N,0,0.34611836,7581 -98255,CN(Cc1ccccc1)c1cc(Cl)nc(N)n1,0,0.3207023,8706 -98256,Cc1cc2nccc(-c3ccncc3)n2n1,0,0.29413933,10038 -98261,O=Cc1c(OCc2ccccc2)ccc2ccccc12,0,0.57489896,2051 -98267,CCCCS(=O)c1snnc1C,0,0.27434647,11166 -98270,Cc1ccc(CNC(=O)c2ccc[nH]2)cc1,0,0.18285413,17597 -98285,NC(=O)NCc1ccccc1Cl,0,0.21812093,14958 -98294,COc1ccc(OC)c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)c1,0,0.45224512,4231 -98300,Fc1ccc(-c2nc3c(-c4ccccc4)cnn3cc2CCN2CCOCC2)cc1,0,0.5260591,2776 -98315,COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C,0,0.23750551,13622 -98335,Cc1nc2ccccn2c1C(=O)Nc1ccc(Cl)cc1,0,0.46036667,4046 -98337,Nc1ncc2c(n1)-c1ccccc1CC2,0,0.42019102,5077 -98338,CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1,0,0.34346303,7689 -98373,CCOC(=O)CSc1nnc(NC(=O)NC(C)C)s1,0,0.21149535,15392 -98399,COC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.42200768,5019 -98438,COc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1,0,0.5164835,2911 -98444,CO/N=C\CC(=O)Nc1ccc(Cl)cc1Cl,1,0.46698144,3882 -98452,Cc1ccc(-n2c(CNc3cccc(Cl)c3)n[nH]c2=S)cc1,0,0.4080196,5458 -98457,COc1ccc(Sc2nc(-c3ccccn3)ncc2OC)cc1,1,0.645863,1232 -98463,C=CCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O,0,0.19664554,16580 -98483,CN(C)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.20033446,16282 -98494,O=C(Nc1ccc(F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.3672512,6766 -98502,Cc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1,0,0.16298336,19114 -98543,C#CC1(NC(=O)N(C)C)CCCCC1,0,0.23654343,13688 -98552,CN(C)CCOc1cc(Cl)cc(Cl)c1,0,0.3426393,7729 -98560,COc1ccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)cc1OC,0,0.28496516,10507 -98563,CN(C)/C=C/C(=O)c1cnc2sccn2c1=O,0,0.38963178,6021 -98571,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl,0,0.45145947,4254 -98575,COc1ccc(-c2nc3c(-c4ccc(Cl)cc4)cnn3cc2C)cc1F,0,0.78028524,357 -98596,c1ccc(CCNc2ncnc3ccccc23)cc1,0,0.47020543,3813 -98611,COC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.29202825,10142 -98616,CCOC(=O)n1c(=O)n(Cc2cccc(F)c2)c2ccccc21,0,0.24661288,12982 -98630,COc1ccc(CCn2ccc(O)c(Cc3ccc(Cl)cc3Cl)c2=O)cc1OC,0,0.5722446,2090 -98640,CCOC(=O)CNC(=O)c1c(C)nn(C)c1Cl,0,0.15240592,19890 -98642,CCOc1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.42692682,4875 -98643,O=C(O)CCC(=O)/C=C/c1ccccc1,0,0.35412315,7268 -98644,Cc1cc(C)c(S(=O)(=O)CCC(C)C)c(=O)[nH]1,0,0.21974921,14852 -98661,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.16380769,19046 -98707,CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C,0,0.32675037,8390 -98741,CNC(=O)c1oc(-c2ccc(Cl)cc2)nc1C,0,0.25077537,12674 -98748,COc1ccc(CNC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.1555981,19651 -98749,Cc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)cc1,0,0.27549002,11100 -98762,Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccccc1,0,0.506499,3108 -98767,Cc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,0,0.46149194,4018 -98838,Cc1cc(OCc2cccc(Cl)c2)c(C)cc1CN1CCOCC1,0,0.5078181,3088 -98847,CC(=O)NNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.37681654,6412 -98849,CN(O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.15322392,19826 -98863,C=CCNC(=S)Nc1cccc2[nH]ncc12,0,0.25866264,12174 -98891,Cc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1,0,0.2742138,11176 -98907,CC(C)C(=O)Nc1oc(-c2ccccc2)cc1C#N,0,0.25380152,12463 -98917,Cn1cccc1/C=N/NC(N)=S,0,0.47659838,3693 -98936,COc1ccc(C(=O)/C(=C\N(C)C)n2nc(C)cc2C)cc1,0,0.4382549,4586 -98944,C/C(=C\C(=O)c1ncc(C(F)(F)F)cc1Cl)N(C)C,0,0.27965185,10851 -98945,CCn1c(=O)c(C(C)=O)c(O)c2ccccc21,0,0.29030585,10239 -98971,COc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1,1,0.6373561,1315 -98972,CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,0,0.24734429,12934 -98984,CCN(CC)c1ccc2c(C)c(CO)c(=O)oc2c1,1,0.8186485,228 -99011,COC(=O)Cc1c(O)ccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.1263095,21638 -99066,COc1cccc(SCC2(O)CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.25743493,12233 -99071,COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1OC,0,0.28149325,10739 -99073,CNC(=O)c1csc(-c2cccs2)n1,0,0.31975123,8747 -99079,CCOc1ccc(C(=O)c2cnc3ccccc3c2N2CCN(CC)CC2)cc1,0,0.471798,3781 -99089,O=C(COc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.26182666,11972 -99113,COc1nc2ccccc2nc1OC,0,0.40605026,5521 -99132,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2F)n1,0,0.60784775,1643 -99138,CSC(=NC#N)N1CCN(c2c(C)cccc2C)CC1,0,0.2813676,10746 -99139,CCOC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1,0,0.43994364,4540 -99159,COc1ccc(C(C#N)c2ccc(=O)[nH]n2)cc1,0,0.33265966,8146 -99183,O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,0,0.5659268,2171 -99203,O=C(NNc1ncccc1Cl)c1c(Cl)cccc1Cl,0,0.4487989,4310 -99206,CCOCCOC(=O)c1ccc(-n2cnc(C)n2)nc1,0,0.1570464,19556 -99238,CN(C)C=NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.34204298,7743 -99260,Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1,0,0.6562499,1141 -99273,O=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2,0,0.5476283,2434 -99275,Cc1ccc(Cn2nc3c(cc2=O)CCc2ccccc2-3)cc1,0,0.4901593,3420 -99313,O=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.3395562,7847 -99316,CC(=O)N[C@H]1[C@H](OCc2ccccc2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.15272358,19864 -99331,CN(C#N)c1nccc(-c2cccs2)n1,0,0.29853377,9798 -99332,C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1,0,0.12533444,21695 -99340,O=C(CCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1,0,0.25604954,12332 -99346,Cc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1,0,0.27578068,11075 -99354,CO/N=C/CC(=O)c1ccc(OC)cc1,0,0.42784944,4855 -99362,CCOC(=O)c1sc2nccc(OC)c2c1N=CN(C)C,0,0.49150568,3390 -99372,CC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C,0,0.41077846,5372 -99387,O=C(CSc1ccccn1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.43564367,4644 -99394,Cc1ccc(Nc2nc(/N=C/N(C)C)n[nH]2)cc1C,0,0.48674893,3485 -99395,O=C(CNCCO)Nc1ccc(F)c(Cl)c1,0,0.19058697,17033 -99420,Cc1nc2ccccn2c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1,1,0.80006427,283 -99448,COCCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,0,0.6516941,1183 -99472,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)C1,0,0.21011299,15498 -99476,COc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3Cl)no2)cc1,0,0.4015664,5654 -99503,O=C(CCc1nc2ccccc2[nH]1)Nc1ccccc1F,0,0.40279517,5623 -99527,OC(CNCc1ccc(Cl)cc1)(c1ccccc1)c1ccc(F)cc1,0,0.4745011,3730 -99540,CSc1nc(C)c(CCO)c(=O)[nH]1,0,0.15143524,19964 -99551,O=C(NC(CCl)c1ccccc1)c1ccc(Cl)cc1,0,0.7937118,308 -99556,O=c1oc(Nc2ccccc2Cl)nc2ccccc12,0,0.70740366,747 -99590,O=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.1789836,17904 -99599,O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1,0,0.13536365,21095 -99606,O=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CO2,0,0.13444342,21162 -99608,COc1cc(Br)cc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O,0,0.5702658,2116 -99618,Cc1nc2c([N+](=O)[O-])c(C)c(C)cc2[nH]1,0,0.51416504,2949 -99620,CC(=O)c1cnc2n(c1=O)CCS2,1,0.11550289,22230 -99625,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC(C(=O)O)O2,0,0.34666184,7557 -99630,Cc1nc2c(Br)c(C)nn2c2c1CCC2,0,0.42016417,5078 -99631,Nc1nccc(-c2cccs2)n1,0,0.3036444,9518 -99636,COc1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1,0,0.2800037,10828 -99649,OC(CCNCCc1c[nH]c2ccccc12)C(F)(F)F,0,0.20955043,15554 -99661,CC(C(=O)Nc1ccccc1C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.13853317,20866 -99673,Clc1ccc(-c2nc3ncccn3c2Cl)cc1,0,0.55374825,2341 -99739,Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1,0,0.317315,8871 -99754,Nc1nc2nccc(-c3cccnc3)n2n1,0,0.20903212,15584 -99773,CN(C)/C=C/C(=O)c1ccc(Br)cc1,0,0.5303569,2700 -99796,Cc1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccccc12,0,0.36857268,6723 -99800,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SC,0,0.16287681,19124 -99808,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCOC)cc1,0,0.24737974,12931 -99822,Cc1nnc(-c2ccccc2)nc1N(C)C,0,0.17769048,18000 -99828,O=C(Cn1cncn1)NCc1cccc(OC(F)F)c1,0,0.16678154,18845 -99839,C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2cccc(C)c2)c1=O,0,0.29461575,10016 -99845,Cc1nc2ccccc2nc(C)c1=NOCc1cccc(Cl)c1,0,0.64640325,1228 -99859,CN(C)c1ccc(C(C#N)c2ccc(Cl)cc2)nn1,0,0.37653175,6422 -99880,NNC(=O)CSCc1ccc(Cl)cc1Cl,0,0.21535526,15132 -99884,O=C(c1cc2cc(Br)ccc2s1)N1CCOCC1,0,0.22261408,14645 -99887,COc1ccc(N2C(=O)CCC2=O)c(OC)c1,0,0.26281235,11908 -99893,CN(C)/C=C/C(=O)c1cnc(-c2ccccc2Cl)s1,0,0.61614776,1547 -99901,CCCCOC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.09549764,23117 -99903,CN(C)c1ccc(C(=O)N/N=C/C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)cc1,0,0.5431531,2502 -99916,O=S1(=O)CCN(CCc2c[nH]c3ccccc23)CC1,0,0.20548624,15877 -99920,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.16703978,18821 -99936,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)n1,0,0.49707606,3283 -99984,CSc1ccc(C#N)cc1NC(=O)c1cccnc1Cl,0,0.33720684,7954 -100006,CN(C)/C=N/C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.53524065,2612 -100014,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1,0,0.35049456,7402 -100021,O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.23305394,13938 -100065,COc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2Cl)cc1,0,0.5276364,2745 -100067,Cc1cccc(Cn2c(C)nc3c(N)c(C)c(C)cc32)c1,0,0.65767586,1131 -100077,CC(C)(C)c1ccc(OCc2cnc(Cl)s2)cc1,0,0.36463076,6869 -100079,O=c1n(-c2ccc(Br)cc2)cnn1-c1ncccc1[N+](=O)[O-],0,0.5163785,2914 -100092,CC(=O)CC(=O)C1C(=O)N(C)C(=O)N(C)C1=O,0,0.17153612,18479 -100108,CCN(CC)C(=O)c1cc2c(=O)c3cc(F)ccc3oc2nc1C,0,0.4557834,4142 -100126,Cc1cc(N2CCOCC2)nc(N)n1,0,0.2518134,12588 -100131,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3Cl)sc2c1,0,0.3320294,8170 -100137,CN(C)/C=C/C(=O)c1cccc([N+](=O)[O-])c1,0,0.53116506,2681 -100190,COc1cccc(Nc2nc3ccccc3c(=O)[nH]2)c1,0,0.59657806,1783 -100204,O=C(O)COCC(=O)Nc1ccc(-n2cnnn2)cc1,0,0.10384439,22776 -100212,C=CCn1cccc(C(=O)Nc2ccc(OCC)cc2)c1=O,0,0.3176132,8854 -100223,CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.36152706,6991 -100227,O=c1cc2c(nn1Cc1ccccc1)-c1ccccc1CC2,0,0.52616763,2774 -100231,CO/N=C/c1cn(-c2ccc(Cl)cc2)nn1,0,0.39591038,5810 -100264,Cc1nnsc1C(=O)N/N=C/c1c(F)cccc1Cl,0,0.56999636,2121 -100271,C/C(=N\O)c1sc(-c2ccccc2)nc1C,0,0.32781047,8347 -100286,CC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.3367908,7979 -100304,COC(=O)c1nn(-c2ccccc2)c(=O)cc1Sc1ccc(Cl)cc1,0,0.582971,1956 -100311,Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccc(F)cc1,0,0.43007377,4793 -100318,CC(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21,0,0.5928472,1837 -100323,Cc1cc(N2CCCCC2)nc(-c2ccc(Br)cc2)n1,0,0.34414572,7654 -100373,O=C(Cc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1,0,0.46786457,3863 -100375,O=[N+]([O-])c1ccccc1NCc1ccccc1Cl,0,0.3274119,8365 -100391,Cc1cccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc12,0,0.59368545,1824 -100392,Cn1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.30619726,9392 -100395,CCOc1ccc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.28407088,10566 -100397,COc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1,0,0.3708067,6656 -100402,Nc1ncccc1OCc1ccc(Br)cc1,0,0.2907859,10214 -100408,COc1cccc(CNS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)c1,0,0.46701738,3881 -100424,Cc1cccc(-n2cnc(C(=O)O)c2)n1,0,0.053300865,24076 -100439,CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S,0,0.22157378,14709 -100452,COc1ccc(NC(=O)c2cccn(CC=C(C)C)c2=O)cc1,0,0.34386924,7664 -100455,O=C(CCCCl)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.7074639,746 -100463,O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CS2,0,0.29082823,10210 -100494,CN(C)C(=O)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1,0,0.303312,9546 -100503,O=C1Nc2c(Br)cc(Br)c3cccc1c23,0,0.62684137,1429 -100531,Cc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1,0,0.27269834,11270 -100541,NC(N)=Nc1nc(-c2ccccc2)c2cc(F)ccc2n1,0,0.66923064,1046 -100559,O=C(NNc1cc(Cl)ccc1Cl)c1cccnc1Cl,0,0.44523442,4402 -100604,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)Cc1csc(N)n1,0,0.30960426,9215 -100619,N#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N,0,0.32361153,8563 -100625,COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12,0,0.8193174,225 -100632,Cc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.67687994,978 -100644,Cc1cc(NC(=O)CSc2ccccn2)no1,0,0.18763183,17268 -100650,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Br)c1)CC(=O)N2,0,0.30635977,9381 -100651,CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)nc1C,0,0.15340711,19813 -100673,COC(=O)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.21101233,15422 -100677,CCCCNc1nc(NC)nc(Cl)c1SC,0,0.35049054,7403 -100681,Cc1cc(C)nc(-n2ncc3c2CC(c2cccc(Cl)c2)CC3=O)n1,0,0.5880179,1898 -100698,O=C(N/N=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1,0,0.7491616,499 -100723,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=S,0,0.3358739,8012 -100725,Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(/N=C/N(C)C)n1,0,0.3277357,8348 -100764,CN(C)C(=O)c1ccc(-n2cccn2)nc1,0,0.22562632,14445 -100776,COc1cnn(-c2ccc(C)cc2)c(=O)c1Br,0,0.44561595,4390 -100778,COc1ccc(-c2cc(COc3ccccc3)on2)cc1,0,0.41665787,5173 -100782,CCn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.38678983,6114 -100790,O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CCCN1CCOCC1,0,0.36710328,6772 -100809,CO/N=C/c1c(-c2ccccc2)nn(C)c1Cl,0,0.52808404,2737 -100812,Cc1ccccc1Cn1c(=O)sc2ccccc2c1=O,0,0.37185153,6616 -100816,Cc1nc2ccc(S(=O)(=O)NCC(=O)Nc3cccc(F)c3)cc2s1,0,0.1341053,21195 -100823,CCOC(=O)C1=NOC(Cn2cc(C#N)c(=O)n(C)c2=O)C1,0,0.23065387,14096 -100839,N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=O,0,0.69479793,840 -100855,NC(=O)c1ccc(-n2nnnc2Oc2ccc(Br)cc2)cc1,0,0.4640032,3962 -100860,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(N)n2)s1,0,0.31012332,9187 -100862,COc1ccc2[nH]c(C)c(CCNCc3cc(OC)c(OC)c(OC)c3)c2c1,0,0.776811,372 -100872,CCCCCC(=O)OCCc1c(C)nc2nc[nH]n2c1=O,0,0.20543565,15883 -100874,COc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1,0,0.22698425,14351 -100875,COc1ccc2c(c1)C=C(C(=O)OCc1cccnc1)CO2,0,0.25028935,12710 -100890,CC(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.38280275,6228 -100895,CC(NC(=O)C(=O)N/N=C/c1ccccc1)c1ccccc1,0,0.41918066,5105 -100915,CS(=O)(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15693966,19561 -100921,O=C(Nc1ccccc1)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1,0,0.20774116,15689 -100924,CNC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.18698823,17311 -100960,CCN(CC)C(=O)C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.22023825,14806 -100961,CCOc1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,0,0.67065966,1035 -100965,Cc1cc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc2c1,0,0.8676828,115 -100970,Cc1ccc(C2=NNC(=O)C(c3c[nH]c4ccccc34)C2)cc1,0,0.7885871,325 -100979,O=c1oc2ccccc2c(NCCO)c1[N+](=O)[O-],0,0.41960052,5090 -100997,CCc1nn2c(NCCOC)cc(C)nc2c1-c1ccc(F)cc1,0,0.5486539,2421 -101002,CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c1C(N)=O,0,0.40329537,5604 -101004,CCOC(=O)CSc1nc(=O)n2cc(C)ccc2n1,0,0.30303648,9561 -101022,Cc1cccc(N2CCN(Cc3cnc(Cl)s3)CC2C)c1,0,0.35665157,7170 -101023,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1,0,0.060446497,24007 -101029,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12,0,0.60111755,1724 -101035,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.16011956,19338 -101083,Cc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.2169243,15033 -101087,CCOC(=O)NC(=O)/C(C#N)=C(/C)N(C)C,0,0.2786936,10894 -101098,Cc1cc2nccc(-c3ccccn3)n2n1,0,0.4240467,4952 -101103,CC(C)(C)n1cc(S(=O)(=O)c2ccccc2)[nH]c1=O,0,0.30653405,9371 -101134,CC1(C)COCN1C(=O)c1ccc(Cl)c(Cl)c1,0,0.2495401,12768 -101138,CNC(=O)Nc1cc(C)nn1C,1,0.22309358,14616 -101144,CCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1,0,0.11976819,22018 -101146,N#Cc1c2c(c(NCCOCCO)n3c1nc1ccccc13)CCCC2,0,0.4880739,3460 -101156,COc1ccc(OC)c(NC(=O)CC2SC(=N)N(c3ccccc3)C2=O)c1,0,0.22071552,14771 -101193,COc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.40097588,5674 -101201,COc1ccc(C(=O)n2c(C)c(CCO)c(=O)n2C)cc1,0,0.21906349,14901 -101205,O=C(Nc1ccc(Cl)cc1)c1sccc1-n1cccc1,0,0.41500026,5235 -101236,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1,0,0.59823143,1757 -101263,CCOC(=O)c1cnc(-c2ccccc2)nc1C(F)(F)F,0,0.23575622,13752 -101265,Clc1ncc(CN2CCN(c3ccccc3)CC2)s1,0,0.28918132,10289 -101267,COc1cccc2cc(C(=O)c3ccccc3)oc12,0,0.5656295,2178 -101287,CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12,0,0.38770586,6081 -101293,COc1ccc(CNC(=O)C(NC(C)=O)C(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.23498039,13805 -101306,COC(=O)Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O,0,0.22100465,14752 -101318,Nc1ncccc1OCc1cccc(C(F)(F)F)c1,0,0.30108702,9671 -101319,Cc1cc2nccc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2n1,0,0.523238,2828 -101328,COC(=O)CC(c1ccc(C(C)C)cc1)n1cccc1,0,0.1386322,20857 -101334,CC(=O)c1ccc2noc(-c3cccc(C)c3)c2c1,0,0.5010792,3223 -101336,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F,0,0.35835165,7108 -101337,CC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,0,0.3364353,7997 -101341,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)C)CC2)cc1,0,0.17876816,17920 -101369,COc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1,0,0.27113906,11356 -101371,COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,0,0.18432875,17504 -101396,CCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,0,0.32533643,8463 -101402,CC(c1ccccc1)(c1ccccc1)c1ccncc1,0,0.43384293,4690 -101421,OC(CNCc1ccccc1Cl)C(F)(F)F,0,0.31690204,8884 -101425,COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.16293849,19117 -101443,Cn1c(Cl)c(/C=N/OC(=O)C(C)(C)C)c2ccccc21,0,0.4733655,3749 -101444,COc1cccc(SCC2CSc3nc4ccccc4c(=O)n32)c1,0,0.36449775,6872 -101465,Oc1c(Br)cc(Br)cc1C=NCc1ccccc1,0,0.5048568,3140 -101477,CC(Oc1ccccc1F)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.33045635,8238 -101480,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1,0,0.20921439,15573 -101481,COCCNC(=S)NNC(=O)c1ccc(-n2cnnn2)cc1,0,0.33073464,8227 -101488,Cn1cc(-c2ccccc2C(N)=O)c(=O)c2ccccc21,0,0.5049546,3139 -101489,CN(C)/C=C/C(=O)c1cccc(C(F)(F)F)c1,0,0.5037188,3163 -101495,COc1cccc2cc(/C(=N/O)c3ccc(Br)cc3)oc12,0,0.61021525,1610 -101496,COc1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2356815,13758 -101515,CN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O,1,0.44521976,4405 -101522,COC(=O)c1cccc(N)c1CN1CCCCC1,0,0.24824584,12870 -101528,Cc1cccc(C)c1-n1c(C)nn(CC#N)c1=O,0,0.31286862,9084 -101570,NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.33764958,7936 -101602,O=C(COc1c(Cl)cccc1Cl)NN1C(=O)CSC1=S,0,0.07689447,23721 -101614,CCOC(=O)c1ccccc1-c1cn2cc(Cl)ccc2n1,0,0.5174897,2898 -101621,CNc1nccc(-c2ccc(F)cc2)c1C#N,0,0.48334682,3560 -101626,Cn1cccc1C(=O)C(=O)Nc1ccc(F)c(F)c1,0,0.33119202,8200 -101629,COC(=O)C1SCC2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21,0,0.07181586,23830 -101631,COC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21,0,0.093194626,23210 -101645,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.3380839,7917 -101649,Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2,1,0.6975374,822 -101658,Cc1cccc(N2C(=O)C3CC3C2=O)c1,0,0.09526567,23127 -101659,O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.30764517,9317 -101697,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1F,0,0.6036211,1698 -101705,O=C(O)Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1Cl,0,0.16375068,19052 -101709,COc1cc(O)sc1C=Nc1ccc(Cl)cc1Cl,0,0.64979464,1201 -101720,CS(=O)c1ccccc1O,0,0.34732106,7527 -101761,NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1,0,0.220419,14792 -101762,NC(=O)Cc1ccc(C(=O)c2ccccc2)s1,0,0.1670486,18820 -101764,O=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1,0,0.31485417,8996 -101781,O=S1(=O)CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.23277651,13955 -101783,CCCCOC(=O)CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3060885,9399 -101796,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NCC(=O)OC,0,0.15603264,19620 -101797,Cn1[nH]c(C(F)(F)F)c(C=Nc2ccc(Cl)cc2)c1=O,0,0.4849367,3524 -101832,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(OC(F)(F)F)cc1,0,0.6085022,1631 -101834,COC(=O)c1ccc(OS(=O)(=O)N(C)C)cc1,0,0.3710789,6649 -101841,Cc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1,1,0.56575876,2174 -101845,Cc1nc2ccccn2c1C(=O)CSc1cccc(Cl)c1,0,0.3713241,6638 -101865,CCOC(=O)Cc1nc2ccccc2n(CC#N)c1=O,0,0.2647569,11773 -101873,S=c1[nH]nc(-c2cccs2)n1/N=C/c1c(Cl)cccc1Cl,0,0.3354264,8027 -101888,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F,0,0.6496399,1204 -101891,Cn1nc(-c2ccccc2)c(CO)c1Oc1cccc(C(F)(F)F)c1,0,0.5447124,2479 -101895,Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1,0,0.22124186,14735 -101897,C#CCOc1cc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1OC,1,0.8544767,140 -101899,N/C(=N\OC(=O)CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.076724716,23722 -101900,COc1ccccc1C1C(C#N)=C(C)NC(C)=C1C#N,0,0.6219919,1474 -101903,Cc1ccc(C)n1-c1ccsc1C(=O)CC#N,0,0.2843118,10548 -101914,Cc1cc(C)c2c(=O)[nH]cnc2n1,0,0.43563804,4646 -101921,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.35939425,7071 -101930,CCC(=O)Nc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.14569107,20350 -101940,COc1cccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)c1,0,0.28768262,10375 -101943,COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C,1,0.8277519,194 -101966,Cc1ccnc(NC(=O)Cc2ccc(F)cc2)n1,0,0.26122463,12011 -101973,Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)C(C(C)C)O2,0,0.23167431,14028 -101996,O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)cc1,0,0.14266261,20562 -102016,NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.60454285,1687 -102018,CC(=O)Nc1cc(C)c2nc(NC(C)=O)sc2c1,0,0.4264717,4891 -102026,O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1,0,0.31538552,8963 -102029,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(C)=O)c2)cc1O,0,0.21521737,15147 -102040,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,0,0.11289722,22374 -102053,C=CCN1C(=O)C(CC(=O)Nc2ccccc2F)S/C1=N\c1nccs1,0,0.18869482,17195 -102055,Cn1cc(-c2cc(C(=O)O)on2)cn1,0,0.068586156,23896 -102076,O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)N1CCOCC1,0,0.2174853,14994 -102084,COC(=O)Cc1[nH]nc2c1C(c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2,0,0.3346029,8078 -102092,O=C(O)COc1ccccc1/C=N/NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.48554137,3510 -102099,CCCOc1ccc(-c2nnn(CC(=O)N3CCCC(C)C3)n2)cc1,0,0.074291654,23774 -102103,CCOc1cc([N+](=O)[O-])c2nc(N)sc2c1,0,0.3393666,7855 -102106,CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1,0,0.2319767,14010 -102119,Cc1cc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c(C)c1,0,0.28483742,10518 -102123,C#CCNc1c2c(nc3ncnn13)CC(C)CC2,0,0.32946387,8275 -102127,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.51451474,2940 -102143,CC(C)CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.10856448,22559 -102148,Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(CN3CCC(C)CC3)cc2)n1,0,0.14931251,20112 -102195,O=C(Nn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.45180786,4243 -102199,O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.48311222,3565 -102212,CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(C)c(C)c1)c(=O)n2CC(=O)NCC1CCCO1,0,0.22369975,14573 -102220,CCOc1cc2[nH]c(=O)n(CCCC(=O)N(C)Cc3ccccc3)c(=O)c2cc1OCC,0,0.19414957,16764 -102248,CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1,0,0.28225154,10690 -102251,CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.27102208,11361 -102256,NNC(=O)Cc1nnc(N)s1,0,0.25191078,12580 -102290,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-],0,0.2951116,9982 -102296,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1,0,0.12005006,21998 -102299,Cc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1,0,0.5340852,2634 -102307,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.7534409,473 -102320,COC(CNC(=O)c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c1)OC,0,0.20999184,15510 -102334,Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.6526171,1170 -102365,CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.17880724,17918 -102393,CCOC(=O)c1cccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)c1,0,0.21502018,15159 -102409,O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Br)o1,0,0.37496302,6475 -102418,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(O)cc1,0,0.2916458,10164 -102427,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl,0,0.21419097,15212 -102436,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccc(C)cc1,0,0.2149289,15164 -102484,Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.7914262,318 -102514,O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1,0,0.48402247,3543 -102528,O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12,1,0.86372113,122 -102541,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O,0,0.29855654,9796 -102548,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,0,0.19580506,16638 -102587,CCCCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.16160953,19234 -102602,Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1,0,0.41183445,5329 -102624,COc1ccc(Cc2nnc(Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1,0,0.47722572,3676 -102662,CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.299701,9732 -102668,Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1C,0,0.30371165,9513 -102680,COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O,0,0.63285035,1356 -102687,O=C(O)c1ccc(N2C(=O)CC(SC(=NCc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1,0,0.08188954,23587 -102688,O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2nc3ccccc3n12,0,0.6066153,1658 -102692,Cc1ccc(/C=N/Nc2cn[nH]c(=O)n2)o1,0,0.63543487,1329 -102700,O=S1(=O)N=C(N/N=C/c2ccc(Br)o2)c2ccccc21,0,0.60476524,1682 -102725,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1OCC,0,0.25339755,12492 -102734,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1cccc(O)c1,0,0.5126902,2984 -102739,O=[N+]([O-])c1ccc(O)c2cccnc12,0,0.84511185,161 -102741,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.09598233,23092 -102773,CN(CC(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.15427591,19745 -102782,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1,0,0.5421148,2517 -102841,COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.60708404,1652 -102849,CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1,0,0.42793772,4851 -102893,O=C(Cc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.34330067,7693 -102899,CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.49785691,3272 -102912,COc1ccccc1C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.5265164,2763 -102913,O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1,0,0.31711438,8879 -102923,O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12600753,21657 -102929,COc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.23351875,13909 -102945,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.31643093,8906 -102953,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.28460506,10532 -102955,Cc1ccc(N=Cc2c(O)[nH]c3ccccc23)c([N+](=O)[O-])c1,0,0.6290051,1397 -102993,O=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1,0,0.29942998,9752 -102997,O=C(Cn1cc2c(n1)CCCCC2)Nc1c(F)cc(F)cc1Br,0,0.20976575,15528 -103016,NNC(=O)c1cc(-c2ccco2)[nH]n1,0,0.22510365,14467 -103033,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)ccc2C)CC1,0,0.21889356,14912 -103041,O=C(O)Cn1c(CCS(=O)(=O)c2ccc(Br)cc2)nc2ccccc21,0,0.3715135,6629 -103106,CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,0,0.41436502,5255 -103111,Cc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N,1,0.20263974,16125 -103119,O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1,0,0.45965156,4065 -103129,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(Cl)c2)cc1,0,0.32730684,8369 -103149,COc1ccc(Cn2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)cc1,0,0.4135653,5275 -103166,CC(C)NC(=O)NCCCCCCS(C)=O,0,0.21902652,14904 -103178,CC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.16294953,19115 -103184,O=c1c(-c2ccccc2)coc2cc(O)ccc12,0,0.6220385,1473 -103200,COC1OC(CO)C(O)C(O)C1O,0,0.43526372,4658 -103209,COc1ccc2c(OC)c3ccoc3nc2c1OC,0,0.7089217,738 -103213,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1OC,0,0.17360161,18299 -103219,C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,0,0.4113676,5346 -103244,O=C(Cc1cccs1)Nc1nnc(-c2ccc(F)cc2)s1,0,0.20320402,16081 -103246,COc1cccc2c(=O)c3ccccc3oc12,0,0.5661433,2168 -103267,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@H]2SC1,0,0.060188998,24010 -103268,CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.29510793,9983 -103284,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0,0.20393796,16018 -103291,COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1,0,0.59436774,1813 -103310,Cc1ccccc1NCCNc1ccccc1C,0,0.36931852,6702 -103311,CC(=O)Oc1ccc2ccc(=O)oc2c1,0,0.2600933,12075 -103340,COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c1,0,0.34014052,7819 -103348,O=C(Nc1ncc(Cc2ccccc2)s1)C1=NCCN1,0,0.24657014,12986 -103357,CNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.46588686,3909 -103365,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.18611757,17373 -103370,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](C)N2C[C@H]1Cc1ccc(O)cc1,0,0.38107622,6288 -103380,COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NC(C)C)S2)cc1,0,0.43195885,4734 -103381,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)s1,0,0.51161885,3007 -103407,Cc1ccc(C(=O)NCC(=O)N/N=C/c2sccc2C)cc1[N+](=O)[O-],0,0.4729341,3759 -103441,COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)CCC2CCCCC2)cc1,0,0.19877468,16398 -103480,CN(C)C(/C=C/Nc1ccc([N+](=O)[O-])cc1)=C(C#N)C#N,0,0.57848585,2010 -103490,Cc1ccc(N2NC3(CCN(C(N)=O)CC3)NC2=O)cc1,0,0.37369126,6525 -103499,NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(=O)cc1O,0,0.46336305,3982 -103501,CO/C(N)=C(\C#N)N=Cc1ccccc1Cl,0,0.55486673,2326 -103539,NC(=S)NNc1ccnc2cc(Cl)ccc12,0,0.43282583,4714 -103562,O=C(CC1Sc2ccccc2NC1=O)NCc1ccc(Cl)cc1,0,0.28482598,10519 -103572,O=C(NNc1cccc(Cl)n1)c1c(F)cccc1F,0,0.47033536,3810 -103594,Cc1ccc(Nc2nc(/N=C/NO)n[nH]2)cc1C,0,0.572564,2088 -103596,COc1ccc(S(=O)(=O)NNC(=O)C2CC(c3cccnc3)=NO2)cc1,0,0.33227634,8161 -103600,O=c1cc(CO)occ1OCc1c(F)cccc1Cl,0,0.4506314,4266 -103617,O=c1[nH][nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12,0,0.23231684,13984 -103639,Cc1nc(N)ncc1C(=O)Nc1ccccc1,0,0.26664904,11651 -103654,COc1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3)s2)cc1,0,0.57302254,2081 -103656,O=C(O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,0,0.36019677,7043 -103665,O=c1[nH]ccc2c([N+](=O)[O-])cccc12,0,0.29251206,10115 -103666,COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1Cl,0,0.5244212,2810 -103712,NNC(=O)c1cc2cc3ccccc3nc2s1,0,0.50628346,3113 -103737,COc1ccccc1CNC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.15860958,19452 -103747,C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.18407792,17518 -103754,Cc1cc(O)ccc1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.47776416,3665 -103770,COc1ccc(CCNC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1,0,0.19242533,16898 -103772,C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1,0,0.07032411,23854 -103775,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.11537584,22236 -103778,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@@H](OCCCCO)C1,0,0.14187588,20621 -103785,CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccccc2F)=C(/[O-])c2ccc3c(c2)OCCO3)cc1,0,0.29552254,9960 -103794,CNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.115142435,22246 -103800,CC(=O)N/N=C(\C)c1ccc(Br)cc1Br,0,0.33494127,8051 -103808,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.09160734,23273 -103816,COc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)cc1,0,0.3046059,9473 -103834,O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.101308346,22878 -103845,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2ccccc2o1,0,0.36318198,6920 -103856,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.22179833,14696 -103862,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C2CC2)[C@H]1CCCO,0,0.10233088,22835 -103897,CS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.14901538,20129 -103915,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.13017033,21403 -103922,O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.15354279,19801 -103935,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.18460834,17480 -103944,COc1ccccc1OCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.11089976,22457 -103949,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.12766369,21551 -103976,COc1ccc(NC(=O)COc2ccc(/C=N/O)cc2OC)cc1,0,0.39642522,5791 -103986,CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1,1,0.27084094,11367 -104014,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.12756656,21555 -104032,O=C(OCc1cc(Cl)ccc1OC(F)F)c1cccnc1,0,0.21160266,15384 -104064,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1OCC#N,0,0.2456381,13057 -104081,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.19551428,16661 -104122,O/N=C/c1nc2cc(Cl)ccc2o1,0,0.6950712,837 -104135,O=C(NCc1ccc2c(c1)OCO2)c1cccnc1Cl,0,0.20794459,15673 -104142,CCOc1ccccc1N1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1,0,0.5083805,3076 -104146,CCOc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.24902783,12816 -104163,CN(C(=O)c1ccccc1C(=O)OCC(=O)NC(=O)NC(C)(C)C)C1CCCCC1,0,0.15741393,19539 -104167,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.11237993,22393 -104169,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C)[C@H]1CCCO,0,0.110370964,22478 -104173,NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.1456768,20351 -104227,Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,0,0.10295531,22814 -104231,O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.20739248,15728 -104247,CC1(C)CN=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1,0,0.5102591,3038 -104249,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)n1,0,0.17576396,18125 -104253,Cc1csc(SCC(=O)NC(=O)NCCC(C)C)n1,0,0.17772642,17994 -104277,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCO,0,0.2706658,11374 -104290,Nc1ccc(S(=O)C(F)(F)F)cc1,0,0.20375201,16032 -104298,O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccco1,0,0.28290573,10643 -104306,CC1(C(=O)OCC(=O)Nc2ccccc2Cl)CC1(Cl)Cl,0,0.07454801,23768 -104331,COc1cccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1,0,0.16751292,18785 -104342,COc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1,0,0.23379527,13884 -104356,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)NC(C)(C)C,0,0.18708539,17306 -104364,CCc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.31570402,8946 -104368,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Br)cc1F,0,0.2825138,10668 -104384,COc1cc(/C=C2\SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc(OC)c1OC,0,0.47542235,3714 -104403,Cc1noc(C)c1COC(=O)/C=C/c1ccc(Cl)cc1,0,0.45031565,4276 -104486,COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc2OC)cc1,0,0.12427752,21762 -104498,Cc1cc(Br)c(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)c(Br)c1,0,0.24265009,13261 -104546,CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.20031674,16284 -104581,CC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.23980732,13454 -104608,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NC1CCS(=O)(=O)C1,0,0.15164988,19943 -104614,CCCCC(=O)OCc1nc2ccccc2s1,0,0.21689086,15036 -104653,CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1cccc(OC)c1,0,0.25254264,12538 -104655,CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)o1,0,0.1580737,19497 -104663,CNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,0,0.4154075,5217 -104682,O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccn1,0,0.477117,3681 -104699,NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1,0,0.16218388,19176 -104715,Cc1noc(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.10890043,22549 -104723,CCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1,0,0.37198293,6608 -104739,COc1ccc(N2CCN(c3cc(C)c4ccccc4n3)CC2)cc1,0,0.65930665,1119 -104746,CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2Cl)CC(C)O1,0,0.15535477,19672 -104761,Cc1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,1,0.1970426,16555 -104772,O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2N1,0,0.18896164,17168 -104778,Cc1ccc(C(=O)OCC(=O)NCC2CCCO2)c(C)c1,0,0.13533045,21097 -104781,CC(C)NC(=S)N/N=C/c1ccc(C(C)(C)C)cc1,0,0.55405426,2335 -104784,CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1,0,0.40157124,5653 -104794,O=C(CCSc1ccc(Br)cc1)Nc1cccnc1,0,0.22455855,14510 -104807,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCC(c1ccccc1)N(C)C,0,0.1385559,20864 -104819,NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1,0,0.10154757,22871 -104836,CCCNC(=O)COC(=O)c1ccc(-c2ccccc2)cc1,0,0.12413164,21771 -104875,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.118858114,22063 -104877,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N,0,0.15389204,19775 -104901,O=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.2736755,11208 -104917,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3F)ccc12,0,0.14317384,20525 -104924,COc1ccc(CCN(C)C(=S)NC(=O)c2ccc(F)cc2Cl)cc1OC,0,0.45672575,4123 -104940,COCCCNC(=S)Nc1cccc2ncccc12,0,0.45845702,4090 -104984,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.3293468,8284 -104987,CCN(CC)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.44966638,4291 -104991,Cc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1C,0,0.14310491,20530 -104999,COCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13357586,21217 -105023,CCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.11066871,22465 -105029,CN(CC(=O)Nc1ccccc1N1CCOCC1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.12322746,21824 -105077,O=[N+]([O-])c1ccc(CSc2ncnc3ccccc23)cc1,0,0.37121236,6641 -105084,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1,0,0.12461797,21739 -105094,CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)s1,0,0.29335895,10079 -105108,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1,0,0.14024065,20749 -105126,OCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.28410786,10565 -105138,NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.11407675,22309 -105180,COc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1,0,0.494795,3324 -105206,CC(C)C(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.09365366,23194 -105219,O=C(COc1ccc(Br)cc1Cl)c1ccc[nH]1,0,0.28338283,10609 -105223,CCOc1ccc(CC(=O)Nc2nccs2)cc1,0,0.3013299,9657 -105224,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2ccc3ccccc3c12,0,0.2234788,14589 -105252,CCOc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.21509503,15157 -105282,CN(C)P(=O)(NC(=O)c1cccn1C)N(C)C,0,0.24487321,13119 -105301,O=C(OCC(=O)N1CCCC1)c1cc(Br)ccc1Cl,0,0.12722038,21577 -105311,CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C,0,0.22850162,14254 -105327,CN1CCN(C2=Nc3c(Cl)cc(Cl)c4cccc2c34)CC1,0,0.58713853,1907 -105337,CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,0,0.07224415,23816 -105340,COc1ccc(NCC(=O)N2CCCC2)cc1Cl,0,0.19623248,16610 -105366,COc1cc(/C=C/C(=O)OCC(=O)N2CCCCCC2)ccc1OCC#N,0,0.120815784,21953 -105395,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cnccn2)cc1,0,0.1003387,22926 -105439,O=C(COC(=O)c1ccc(Br)cc1)Nc1ccccc1Br,0,0.16200137,19192 -105445,CC1CCCC(C)N1/N=C/c1ccc(C#N)cc1,0,0.21631736,15072 -105458,CC(C)C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.37275484,6566 -105470,Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1,0,0.7164174,687 -105495,COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)c(OC)c1,0,0.61769325,1527 -105503,CC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.13522072,21104 -105524,CC(C)(C)C(=O)CSc1ncccn1,0,0.2042781,15991 -105530,Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1F,0,0.16236247,19160 -105560,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2n1,0,0.52682716,2755 -105584,CCCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,0,0.34694272,7539 -105593,CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1,0,0.06001176,24011 -105596,CCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.31620812,8923 -105607,CCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C,0,0.24397726,13175 -105626,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2s1,0,0.35461998,7247 -105633,Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1,0,0.07999102,23626 -105644,COC(=O)c1sc2nc(C)nc(SCC(=O)C(C)(C)C)c2c1C,0,0.2570147,12257 -105696,O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)c1ccccn1,0,0.21379472,15240 -105710,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl,0,0.13851185,20868 -105719,COC(=O)c1nc(NC(=O)c2ccc(F)cc2)n[nH]1,0,0.18017042,17835 -105730,CCN(C(=O)COC(=O)CNC(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.113320366,22358 -105745,Cc1nc2ccccc2nc1OCC(=O)Nc1ccc(F)cc1,0,0.37677467,6415 -105751,COc1ccccc1C1=NNC(=NCc2ccccc2)SC1,0,0.6153019,1558 -105770,Cc1ccc(OCC(=O)N2c3ccccc3CC2C)c([N+](=O)[O-])n1,0,0.23737693,13632 -105786,CC(C)(C)C(=O)CSc1ncnc2sc3c(c12)CCC3,0,0.2922428,10132 -105787,CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1,0,0.28910968,10293 -105793,CC1CN(C(=O)COC(=O)c2c(Cl)cccc2Cl)CC(C)O1,0,0.16408882,19026 -105803,C/C(N)=C(/C#N)C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.15772465,19519 -105804,Cn1cccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.104878545,22739 -105887,COC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1,0,0.3406196,7798 -105920,Cc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.2756108,11088 -105933,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.12300309,21840 -105961,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(C)c1,0,0.06517908,23954 -105979,O=C(NCc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.13052914,21384 -105984,CC1CCN(CCCOc2ccc(Br)cc2Cl)CC1,0,0.2778913,10949 -105985,O=C(COC(=O)c1cncc(Br)c1)NC1CCCC1,0,0.12985028,21424 -106002,O=C(CNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.20391092,16022 -106008,CCNC(=O)NC(=O)CN(C)c1ccccc1,0,0.19397585,16777 -106028,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C,0,0.21368523,15249 -106040,Cc1c(NC(=O)COC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.13008583,21411 -106050,COc1ccccc1CNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.10942895,22526 -106067,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.102363124,22833 -106069,CCCC(C)NC(=S)Nc1cc(C)cc(C)c1,0,0.32630703,8412 -106082,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1F,0,0.05545729,24052 -106083,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCc3ccccc3)nc2c1,0,0.21913892,14895 -106092,COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1,0,0.53319305,2655 -106093,COc1cccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)c1OC,0,0.3621519,6959 -106122,O=C(NCC1CCCO1)c1ccc(Br)o1,0,0.11964066,22026 -106141,Cc1cc(C)cc(OP(C)(N)=O)c1,0,0.33349118,8120 -106142,CP(=O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)F,0,0.34246853,7733 -106147,C[C@H](NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.14097156,20705 -106160,Cc1cc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])cc1C,0,0.12709661,21586 -106166,CC(C)(C)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.1813334,17740 -106184,C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1,0,0.38035873,6309 -106190,CC(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)C2CC=CCC2C1=O,0,0.1415114,20659 -106203,CC(C#N)Sc1nnc(Nc2ccccc2)s1,0,0.29277048,10105 -106205,COc1ccc(N2C(=O)CC(Nc3ccc(F)cc3)C2=O)c([N+](=O)[O-])c1,0,0.28282908,10649 -106218,O=C(COc1nncc2ccccc12)Nc1ccc(Br)cc1F,0,0.2564395,12299 -106237,NC(=O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.32366905,8557 -106239,COc1cccc(C(=O)NCCCn2ccnc2)c1,0,0.24432513,13154 -106256,CC(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.14842926,20168 -106300,COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1,0,0.156607,19583 -106303,CCC(C)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.15415193,19758 -106314,CC(=O)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.1384723,20873 -106339,O=C(COC(=O)c1cnccn1)NCc1ccc(Cl)cc1,0,0.14502297,20401 -106344,Cn1cnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12127159,21934 -106357,CC(C)c1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.30758545,9318 -106376,Cc1cccc2nc3ccccc3nc12,0,0.73311406,594 -106401,NNC(=S)Nc1ccccc1Cl,0,0.5391473,2557 -106408,O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.22761615,14311 -106414,Nc1cccc([N+](=O)[O-])c1,0,0.37960675,6333 -106417,Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(Cl)cc1,1,0.89760375,60 -106423,CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.20326796,16074 -106424,CC(C)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.26750305,11588 -106434,S=C(NCCc1ccccc1)Nc1ccc(Br)cn1,0,0.40474552,5563 -106475,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.19318284,16832 -106477,CC(C)(C)NC(=O)NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.11671924,22171 -106496,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1,1,0.5472943,2439 -106522,CCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1,0,0.57614803,2041 -106535,CCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.17342491,18317 -106549,Nc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.13317136,21239 -106563,COc1ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc1OC,0,0.13695152,20977 -106574,O=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F,0,0.12943627,21444 -106607,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C(F)(F)F)cc1,0,0.16559586,18931 -106613,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(OC)c1,0,0.17868704,17926 -106627,O=C(COC(=O)Cc1ccccc1F)Nc1ccc(F)cc1F,0,0.124165155,21770 -106629,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(C)s2)cc1,0,0.2112128,15411 -106672,CCC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1)N(C)C,0,0.19966051,16335 -106691,Cc1cc(N)n(-c2ccc(Cl)cc2)n1,0,0.49025843,3416 -106698,COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.19558235,16652 -106700,COc1ccccc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1,0,0.16839135,18721 -106702,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.23295414,13944 -106735,CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1,0,0.15789849,19510 -106742,S=c1[nH]ccn1Cc1ccccc1,0,0.24605761,13026 -106748,NC(=O)NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.09588411,23100 -106751,CN(Cc1ccccc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19308002,16839 -106767,CC1CCCCC1NC(=S)Nc1ccc(Cl)cc1Cl,0,0.38793612,6076 -106777,Cc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1,1,0.25830817,12191 -106786,CCCn1nc(C(=O)OCC(=O)Nc2cccc(OC)c2)c2ccccc2c1=O,0,0.24937779,12777 -106787,CN(Cc1ccccc1)C(=O)COC(=O)c1cncc(Br)c1,0,0.120528124,21975 -106805,CCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1,0,0.41906643,5112 -106817,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1F,1,0.47796777,3661 -106824,COc1ccccc1NC1(C#N)CCCCC1,0,0.20596462,15846 -106842,CCN(CC)CCNC(=O)c1cc2ccccc2nc1Cl,0,0.39798474,5755 -106853,CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1,0,0.18669538,17338 -106877,O=C(COc1ncnc2ccccc12)NCCc1ccccc1,0,0.2216752,14702 -106891,NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.21114013,15417 -106902,CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.24256946,13265 -106917,CCOc1cc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])ccc1OC(C)=O,0,0.19083036,17012 -106951,COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.704102,771 -106961,CNC(=O)NC(=O)COC(=O)/C=C/c1cccc(Br)c1,0,0.10793216,22590 -106966,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.13742371,20949 -106973,COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)NN,0,0.20756336,15709 -106978,CC1CCCCC1NC(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.138381,20881 -106996,CCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.21632153,15071 -107038,Cc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.19018832,17062 -107049,CCc1cccc(CC)c1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.08908952,23367 -107077,Cc1ccc(C)c(CSCC(=O)NCc2cccs2)c1,0,0.124636166,21738 -107095,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.06295659,23985 -107099,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc(OC)c1OC,0,0.24471411,13129 -107117,COC(=O)/C=C1\S/C(=N/NC(=O)c2ccc(OC)cc2)NC1=O,0,0.48735604,3473 -107119,COC(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.21917292,14892 -107142,O=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1,0,0.107069045,22631 -107143,Cc1ccc(NCc2nnc3n2CCCCC3)c(C)c1,0,0.1745854,18214 -107171,Cc1c(NC(=O)CSc2ncccn2)c(=O)n(-c2ccccc2)n1C,0,0.13572854,21074 -107192,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1,0,0.18720515,17295 -107197,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2,0,0.30283514,9566 -107200,CCNC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.45168573,4247 -107202,CC(=O)Nc1nc(C)c(C(C)C)s1,0,0.27904123,10879 -107204,CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCOCC1,0,0.15205453,19918 -107223,COc1cc(C)c(NC(c2ccccc2)c2ccccc2)cc1OC,0,0.6232557,1460 -107235,O=C(CSc1nnc(Cc2ccccc2)o1)c1cc(F)ccc1F,0,0.16269325,19133 -107240,Cc1cc2ccccn2c1C(=O)Nc1ccc(Cl)cc1,0,0.4511975,4257 -107243,Cc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1C,0,0.6550605,1150 -107269,CCOCCCNC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.56540656,2181 -107280,CC(=O)c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.5922268,1844 -107310,CC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.1626383,19137 -107319,CN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26995108,11424 -107338,COCCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.14137831,20670 -107347,CN(C)Cc1nc2ccccc2c(=O)n1CC#N,0,0.27806273,10934 -107353,C=CCSc1nnc(NC(=O)COc2ccccc2)s1,0,0.18615696,17371 -107401,O=c1cc(CN2CCN(c3ccccc3)CC2)nc2scc(-c3ccccc3)n12,0,0.37695077,6406 -107419,COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1,0,0.10047678,22918 -107464,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(OC)cc1,0,0.3907504,5987 -107473,CC(C)NC(=S)NN=C1CCC(c2ccccc2)CC1,1,0.34799987,7500 -107477,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)s1)c1ccccc1,0,0.10341289,22797 -107513,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc(OC)c1OC,0,0.16288379,19122 -107521,O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12445684,21749 -107524,CCN(CC)P(=O)(c1nccn1C)N(CC)CC,0,0.23638195,13695 -107529,Fc1ccccc1Nc1n[nH]c(=S)s1,0,0.24670136,12978 -107541,COCCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O,0,0.24348535,13203 -107556,CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1,0,0.32671538,8391 -107630,CN(C)c1cccc(C(=O)N/N=C/c2ccccc2F)c1,0,0.6552401,1148 -107641,CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.36245131,6952 -107650,Cc1c(N=c2scc(-c3ccccc3)n2CCO)c(=O)n(-c2ccccc2)n1C,0,0.42166483,5030 -107654,NC(=O)c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,0,0.7499517,491 -107680,CSc1nncn1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.31031,9177 -107682,CN(C)/C=N/c1sc2c(c1C#N)CCCC2,0,0.25630403,12306 -107690,CCSC(=Nc1ccccc1)Nc1ccccc1,0,0.34355363,7682 -107740,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1,0,0.2612404,12009 -107744,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.26244867,11935 -107789,COc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1,0,0.34807912,7494 -107796,COc1ccc2c(-c3ccccc3)cc(SCC(=O)N(C)C)nc2c1,0,0.43173164,4744 -107803,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccc(Br)cc1,0,0.17006429,18586 -107812,NC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1,0,0.52440876,2811 -107825,CCCOP(=O)(OCCC)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1,0,0.4071067,5490 -107835,CN(C)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N,0,0.24451727,13141 -107860,COc1ccc(C(=O)/C=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.5973729,1768 -107888,CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C,0,0.36835775,6732 -107899,CC1CCCC(NCC(=O)Nc2ccc(C(N)=O)cc2)C1C,0,0.16190134,19205 -107903,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1C,0,0.09505008,23135 -107915,CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O,0,0.39792788,5756 -107926,Cc1cc(Cl)nc2c(C(C)C)cccc12,0,0.50111824,3222 -107947,O=C(COC(=O)Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.19521928,16683 -107958,Fc1cccc(Nc2ncnc3[nH]ncc23)c1,0,0.3844788,6186 -107993,FC(F)Oc1ccccc1NC(=S)Nc1cccnc1,0,0.35956097,7063 -108004,O=[N+]([O-])c1cccc(CSc2cccc[n+]2[O-])c1,0,0.4463698,4368 -108005,COc1ccc(CCNC(=O)[C@@H](NC(N)=O)C(C)C)cc1,0,0.14168513,20642 -108017,COc1ccc(NC(=O)COC(=O)c2ccco2)c([N+](=O)[O-])c1,0,0.101547495,22872 -108067,N#CCCN(Cc1cccnc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.23748404,13623 -108080,CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.09552906,23114 -108103,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1,0,0.37112626,6647 -108119,Fc1cccc(Cl)c1/C=N/Nc1ccccn1,0,0.5256561,2788 -108121,Cc1ccc(N(C(=O)c2ccco2)C2C=CS(=O)(=O)C2)cc1,0,0.14066994,20727 -108132,CCCNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.13207935,21304 -108161,CCc1ccc(OCC(=O)N(CC)CC)cc1,0,0.14903153,20128 -108173,CCn1c(C)nc2cc(OC)ccc21,0,0.31891462,8790 -108184,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nccs1,0,0.35492942,7239 -108203,COc1ccccc1CNC(=S)NC1CCCCC1,0,0.29522464,9975 -108233,Cc1cnc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cn1,0,0.13002416,21413 -108245,Cc1ccc(C)c(NC(=S)NCC(c2ccccc2)N(C)C)c1,0,0.37262097,6573 -108248,COc1ccc(/C=N/OCC(=O)NCC(C)C)c(OC)c1,0,0.2176408,14982 -108265,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC,0,0.15385988,19778 -108268,Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)cc1,0,0.5716449,2101 -108279,O=[N+]([O-])c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.20733647,15732 -108321,COc1ccc(OC)c(-c2csc(NC(=O)Cc3cccs3)n2)c1,0,0.44361025,4446 -108323,COC(=O)CCc1c(C)c(C(=O)c2ccc(F)cc2)c2ccccn12,0,0.18202633,17675 -108328,COc1cccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)c1OC,1,0.6478911,1216 -108360,Cc1ccc(NC(=O)C(c2ccccc2)N(C)C)cc1Cl,0,0.24196704,13312 -108362,COCCCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.4601201,4051 -108389,CCC(C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1,0,0.30680335,9356 -108417,CC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2ccc(C)s2)NC(=S)N1,0,0.5795879,1993 -108439,CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O,0,0.21917501,14891 -108452,O=C1NC(c2ccccc2)=CC(c2ccccc2)N1,0,0.43905342,4564 -108499,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCl,0,0.8608384,130 -108501,CCCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.22952233,14177 -108508,CCN(C(=O)COc1cccc2cccnc12)C1CCS(=O)(=O)C1,0,0.33912006,7867 -108547,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)ccc1OCC(=O)N1CCOCC1,0,0.08830678,23384 -108555,CCOP(=O)(OCC)c1nc(-c2ccccc2Cl)oc1N1CCOCC1,0,0.25485557,12396 -108558,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.13069466,21377 -108570,CCCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O,0,0.32837057,8318 -108571,O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1,0,0.20330267,16069 -108594,CC(C)CNC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.17020546,18577 -108619,O=C(c1ccccc1)N1CCCCC(Cl)C1=O,0,0.22049896,14781 -108641,Clc1ccccc1OCc1nnc2n1CCCCC2,0,0.1420179,20608 -108647,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c1C,0,0.3333541,8126 -108652,O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCC1CCCO1,0,0.08588574,23485 -108654,CCCn1c(=S)[nH]c2cc(Cl)ccc21,0,0.29577908,9941 -108674,O=C(c1ccccc1)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.09988078,22944 -108686,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)C,0,0.18437639,17501 -108695,CCOc1cc(C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.06506154,23957 -108757,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(Cl)c(Cl)c1,0,0.4543338,4175 -108759,CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,0,0.21895303,14907 -108770,Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.26136416,12004 -108784,COc1ccc2c(c1)nc(NCCCO)n2Cc1ccccc1,0,0.42755213,4861 -108825,CN(C)P(=S)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.47732505,3674 -108835,COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.23909621,13505 -108838,CC(OC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12)C(=O)NC(N)=O,0,0.054991573,24056 -108844,Cc1cc(N)n2nc(C(F)(F)F)nc2n1,0,0.23308024,13936 -108863,CN(C)c1cccc2c(C#N)ccc(N(C)C)c12,0,0.7070015,750 -108893,Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1,0,0.5615126,2238 -108896,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.11908252,22050 -108951,CN(C)C(CNC(=O)c1ccc2nc[nH]c2c1)c1ccccc1,0,0.36712095,6770 -108962,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1,0,0.40483582,5561 -108964,CC(=O)Nc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1,0,0.26108187,12020 -108966,Cc1cc(N)n(-c2cc(C)c3ccccc3n2)n1,0,0.487695,3470 -108970,Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.20496513,15929 -108973,COc1cccc2cccc(/C=N/n3cnnc3)c12,0,0.4307577,4775 -109023,COc1ccccc1CCC(=O)Nc1ccc(C)cc1Cl,0,0.34394613,7662 -109033,CNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,0,0.103823714,22778 -109035,CCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1,0,0.4687143,3848 -109045,CCNC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.09711688,23043 -109056,CCOC(=O)NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,0,0.4071786,5489 -109080,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1,0,0.28035694,10809 -109101,COc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1OC,0,0.24508034,13104 -109105,CCN(CC)S(=O)(=O)c1ccc(OC)c(N)c1,0,0.2806455,10793 -109150,Cc1ccc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.12908027,21469 -109177,CC(=O)c1ccc(NC(=O)C(C)NCc2ccc(Cl)cc2)cc1,0,0.27637672,11047 -109193,COc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O,0,0.68008816,953 -109194,O=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OCCO2,0,0.13529707,21100 -109205,COc1ccc(-c2nc(NC(=O)CCNC(=O)c3ccco3)sc2C)cc1,0,0.31674376,8890 -109245,CCOc1ccc(C(=O)CCC(=O)NC(CC(C)C)C(=O)OC)cc1,0,0.20605679,15836 -109249,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1,0,0.23605613,13720 -109272,O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.17817235,17964 -109278,C=CCn1c(C)cc(-c2csc(NC)n2)c1C,0,0.36175415,6978 -109282,Cc1cccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.24639088,13004 -109292,O=C(O)c1ccccc1NCCO,0,0.11691946,22157 -109323,Cc1ccnc2nc(C(=O)OCCOc3ccc(Cl)cc3)nn12,0,0.2153515,15133 -109358,COc1ccc(C(C)=O)cc1CSc1nncn1C,0,0.104961164,22736 -109376,COc1ccc(-c2csc3nc(C)nc(N4CCC(C)CC4)c23)cc1OC,0,0.47761086,3668 -109435,CN(CC(=O)Nc1ccc(F)c(F)c1F)c1ncnc2sccc12,0,0.2723074,11293 -109438,CN1CC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O,0,0.20864408,15616 -109452,COc1ccc(CN(C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1OC,0,0.32375938,8553 -109453,CC(Oc1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O,0,0.13260543,21284 -109472,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3s2)cc1,0,0.17208526,18424 -109501,Cn1cccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.16549118,18939 -109507,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1,0,0.0920705,23255 -109527,COc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1,0,0.74995667,490 -109616,CC(NC(=O)/C(C#N)=C/c1cccs1)c1ccccc1,0,0.5905586,1866 -109625,N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccccn1,0,0.4457747,4385 -109661,CCOc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1OCC,0,0.18102792,17758 -109663,Cc1ccc(F)cc1NC(=O)CCOc1ccccc1,0,0.21732731,15005 -109665,CCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1,0,0.16281614,19129 -109674,Cc1cc(C)c(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C,0,0.3918887,5948 -109675,CCCCCCNC1=NCCS1,0,0.36369684,6902 -109691,Cc1ccc(Nc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)s2)c(C)c1,0,0.12401382,21780 -109713,COc1ccc2c(-c3ccccc3)cc(SC(C)C(N)=O)nc2c1,0,0.5959504,1792 -109716,CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(N)=O,0,0.2355137,13768 -109725,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.38459185,6184 -109733,N#CCSc1nnc(-c2ccc(F)cc2)n1N,0,0.15798302,19503 -109746,CN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.10650529,22663 -109761,C=CCNC(=O)/C=C/c1cccs1,0,0.2800012,10829 -109767,CCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24961756,12763 -109779,S=C(NCC(c1ccco1)N1CCCC1)Nc1ccccc1,0,0.26258513,11925 -109794,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.17505455,18177 -109796,Cc1c(N/C(=N/S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.23218772,13992 -109797,CCC(C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S,0,0.17375313,18286 -109820,CCOc1ccccc1C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C,0,0.12678573,21609 -109828,COCCNC(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1,0,0.26196402,11963 -109880,COc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC,0,0.34317943,7700 -109938,CCc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1,0,0.36637875,6802 -109951,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.5719998,2094 -109960,N#Cc1c2n(c(=S)n(-c3ccc(OC(F)F)cc3)c1=O)CCCCC2,0,0.27552563,11097 -109984,CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)O)cs1,0,0.1812431,17744 -110005,Cc1cc(C)c2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1,0,0.4346684,4673 -110015,COc1cc(OC)c(NC(=S)NCc2ccccc2)cc1Cl,0,0.46911934,3839 -110026,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1,0,0.2312472,14063 -110039,O=C(Nc1ccc(N2CCOCC2)cc1)c1c(F)cccc1Cl,0,0.28389242,10578 -110081,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.36004525,7049 -110148,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.074451685,23770 -110154,CCN(CC)c1ccc(C(=O)NN)cc1,0,0.49020198,3418 -110156,Cc1ccc2nc(SC(C)C(=O)N3CCOCC3)[nH]c2c1,0,0.14961216,20096 -110157,CNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1,0,0.28774112,10369 -110171,COc1ccc(C(=O)NC(C(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.18244638,17637 -110181,N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccccn1,0,0.5123059,2995 -110209,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C,0,0.40736282,5484 -110211,CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1,0,0.3574609,7140 -110217,CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.29165748,10162 -110222,O=C(O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.11491874,22262 -110233,C/C(=N\OCC(=O)Nc1ccccc1C(=O)O)c1cccs1,0,0.19736385,16532 -110269,CCOC(=O)C1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)C1,0,0.10785014,22599 -110278,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.27669257,11025 -110309,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)CC(C)O1,0,0.11482666,22266 -110318,NCCCn1cnc2ccccc21,0,0.26143542,11998 -110328,O=C1CN(C(=O)COc2ccc(Br)cc2Br)c2ccccc2N1,0,0.22937417,14188 -110331,Cc1ccccc1OCC(=O)Nc1nc2ccccc2[nH]1,0,0.3325757,8150 -110348,O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)NCC1CCCO1,0,0.16533022,18951 -110354,CC(C)n1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.26364654,11848 -110380,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(C)=O,0,0.106202625,22677 -110384,O=C(CO/N=C/c1ccccc1OC(F)F)NCc1ccco1,0,0.3885366,6051 -110421,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1O,0,0.28241956,10680 -110428,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17040978,18559 -110436,Cc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1,0,0.10129137,22879 -110437,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.14009264,20758 -110441,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccccc1,0,0.48406342,3540 -110457,COc1ccc(CN(C)CC(=O)NC2CCCc3ccccc32)cc1OC,1,0.346166,7579 -110463,COc1ccc(C2C(C(=O)O)CCC(=O)N2c2ccc(C)cc2)cc1OC,0,0.22506519,14468 -110483,CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2ccccc2)CC1,0,0.1590571,19421 -110490,O=C(O)c1ccccc1OCc1ccccc1Cl,0,0.17342003,18318 -110495,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.11615326,22206 -110496,Nc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1,0,0.5389845,2561 -110504,COc1ccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)cc1,0,0.75402695,470 -110526,O=C(Cc1ccccc1)Nc1ccc2c(c1)CCC2,0,0.27205336,11310 -110527,Cc1ccc(CNC(=O)CSc2nc(C)cs2)cc1,0,0.23024888,14128 -110530,O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Br)c1,0,0.20130682,16214 -110562,CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NCCOC)nc2ccccc21,0,0.16922,18665 -110569,CN(C)CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.4441023,4430 -110575,O=C(O)/C=C/C(=O)NCc1cn(-c2ccccc2)nc1-c1cccc(Br)c1,0,0.34153256,7766 -110590,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1,1,0.7186368,669 -110594,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.3044062,9484 -110599,S=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1,0,0.21703339,15024 -110600,CC(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1,0,0.31994087,8740 -110602,CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(SC)cc1OC,0,0.0833532,23549 -110632,O=C(O)c1ccc2c(c1)OCCCO2,0,0.09607267,23086 -110656,CCc1ccc2n(-c3ccc(OC)cc3)c([S-])c(C(=O)Nc3cc(C)cc(C)c3)[n+]2c1,0,0.52837986,2726 -110694,Fc1ccccc1/C=N/n1cc(-c2ccccc2)[nH]c1=S,0,0.5792032,2001 -110698,O=C(Nn1cnnc1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.6048349,1681 -110707,Cc1cccc(-n2nc(CC#N)c(C#N)c2N)c1,0,0.417224,5154 -110716,Cc1ccc2c(c1)sc(=NC(=O)C1CC1)n2C,0,0.34581822,7594 -110722,Cc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1,0,0.437284,4607 -110743,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Cl,0,0.2681287,11546 -110744,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c1OC,0,0.33269632,8145 -110764,Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)no1,0,0.08920454,23361 -110795,CCOc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)cc1,0,0.23316155,13932 -110803,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.3739887,6513 -110812,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.20861675,15619 -110828,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1,0,0.13952112,20803 -110837,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2630149,11895 -110843,CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccccc3O)ccc21,0,0.8223941,217 -110847,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.09304056,23216 -110850,O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)c1,0,0.49682307,3286 -110851,CCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.20963785,15540 -110870,O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)O,0,0.08910059,23365 -110898,COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccs1,0,0.27747336,10973 -110924,CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.27325234,11233 -110930,O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.06438511,23968 -110935,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CCCO2)c1,0,0.21890701,14910 -110936,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2N)c1,0,0.073656626,23788 -110948,Cc1ccc(Oc2ccc(OCC(=O)NC(CC(C)C)C(=O)O)cc2)cc1,0,0.17297073,18357 -110956,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1,0,0.4655283,3926 -110976,Cc1cccc(C)c1NC(=S)NCCc1ccc(O)c(O)c1,0,0.57471967,2054 -110977,COc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O,0,0.53392315,2639 -111010,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.16352554,19071 -111016,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1,0,0.27551988,11099 -111018,COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.20193201,16165 -111025,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.18709706,17305 -111048,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.13211724,21302 -111071,COc1ccc(C(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.15729295,19543 -111099,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.16576183,18910 -111107,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.16504034,18966 -111115,O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1,0,0.23304522,13939 -111121,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1,0,0.09439399,23165 -111151,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1C,0,0.18337955,17555 -111223,CCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.12637581,21635 -111225,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)NCc1ccccc1,0,0.09335507,23201 -111231,Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1,0,0.4232533,4979 -111253,CCN(CC)S(=O)(=O)c1cc(C)ccc1NC(=S)Nc1cccnc1,0,0.27282944,11266 -111282,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.3611831,7004 -111298,CC(NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.19886772,16393 -111320,CC(NC(=O)NC(=O)c1ccc(Cl)cc1Cl)C1CC1,0,0.2129193,15301 -111334,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C,0,0.30140126,9651 -111339,Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.28450128,10538 -111362,CCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.52286136,2836 -111377,CCN(CC(=O)NCCc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.22482796,14485 -111384,Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.21087544,15433 -111403,COc1ccc(S(=O)(=O)N(C)C)cc1NC(C)C(=O)Nc1cccc(C#N)c1,0,0.19882517,16396 -111412,CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(N)=O,0,0.06800363,23911 -111433,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1,0,0.07857386,23669 -111437,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl,0,0.16341999,19084 -111487,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.21669465,15046 -111497,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.10167907,22862 -111519,COc1cc2sc(C)nc2cc1C,0,0.21086878,15435 -111521,CN(C)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.06834927,23904 -111541,O=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1,0,0.07329185,23794 -111550,COCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.25468355,12402 -111552,C/C=C/c1cc(CN2CCN(c3ccc(OC)cc3)CC2)c(O)c(OC)c1,0,0.35192806,7350 -111562,O=C(OCn1nnc2ccccc2c1=O)c1ccc(O)cc1,0,0.2628588,11903 -111598,Cc1ccc(S(=O)(=O)N(c2cc(Cl)c(O)c(Cl)c2)P(=O)(OC(C)C)OC(C)C)cc1,0,0.16744606,18792 -111620,CN(C)/C=N/S(=O)(=O)c1ccc(Cl)cc1,0,0.46266955,3995 -111622,O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.30555552,9429 -111635,CN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)Nc1ccccc1Cl,0,0.16676822,18846 -111638,CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12990192,21419 -111658,Cc1ccccc1OCc1csc(N)n1,0,0.2730203,11252 -111701,Cc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.23424935,13857 -111705,CC1CCc2nc3ccccc3c(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)c2C1,0,0.16226397,19168 -111716,COc1cc(NC(=O)CSc2nnc(NC(C)C)s2)cc(OC)c1OC,0,0.22243501,14658 -111749,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.14061803,20732 -111753,CC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)c2ccccc2C1=O,0,0.13740742,20950 -111773,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O,0,0.4652762,3931 -111778,CNS(=O)(=O)/C=C/c1ccccc1,0,0.43259102,4721 -111793,O=C(O)CCC(CNS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.18976144,17091 -111803,COC(=O)c1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.1946375,16718 -111809,O=C(COC(=O)c1ccccc1O)NCCC1=CCCCC1,0,0.11379208,22332 -111838,O=C(O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12,0,0.085723855,23490 -111840,CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.2651811,11753 -111845,CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)C1CCCC1,0,0.1881797,17222 -111847,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.2296555,14171 -111861,CC(C)N(CC(N)=O)C(=O)c1sc2cc(F)ccc2c1Cl,0,0.11674019,22169 -111868,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)C(C)C)c2)cc1,0,0.27962434,10854 -111918,COc1cccc(Cn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.1898705,17088 -111919,CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1,0,0.11740658,22133 -111925,CC(=O)c1cccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1,0,0.07255349,23810 -111951,O=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1,0,0.14573474,20345 -111958,O=C(O)c1cc(N/N=C/C=C/c2ccccc2)ccc1Cl,0,0.510856,3026 -111960,Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1,0,0.22696598,14353 -111978,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(C)=O,0,0.1040057,22771 -111984,COc1cc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)o2)cc(OC)c1OC,0,0.13700671,20974 -112017,CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1,0,0.10883407,22554 -112033,COc1ccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.15537788,19669 -112043,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)N(C)C)c1C,0,0.2503158,12706 -112069,O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.061501328,23999 -112075,CCc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.23533325,13777 -112100,O=[N+]([O-])c1ccc(CSc2nnc3ccccn23)cc1,0,0.21288733,15303 -112109,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.101789206,22854 -112112,N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1,0,0.69505465,838 -112143,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCCCC3)CC2)cc1,0,0.20011342,16300 -112152,COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.18658423,17348 -112153,CCOC(=O)C1=C(CBr)NC(=O)NC1C,0,0.1266961,21615 -112167,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c(O)c1,0,0.29679945,9894 -112170,OCCN(Cc1ccccc1)C(=S)NC1CCCCC1,0,0.23481116,13823 -112175,Nc1nc(SCC(=O)Nc2ccc(Cl)cn2)n[nH]1,0,0.25980976,12100 -112189,CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O,0,0.41125545,5352 -112194,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3nc(SC)sc3c2)c1OC,0,0.1771857,18035 -112247,OCCNc1nc2ccccc2n1CC(O)c1ccccc1,0,0.33679834,7977 -112248,Cn1c(=S)n(C)c2ccccc21,0,0.17399131,18262 -112261,Cc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1,0,0.06951286,23872 -112272,CC(C)NC(=O)NC(=O)CSc1ncccn1,0,0.17259471,18386 -112290,Cc1ccc(NC(=O)c2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.2517213,12597 -112317,COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)O)cc(Cl)c1OC,0,0.3163158,8915 -112322,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.41474813,5242 -112325,COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.07575983,23745 -112359,NC(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1,0,0.5507817,2388 -112373,CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1,0,0.50343233,3170 -112393,CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OC,0,0.61490464,1562 -112400,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1ccc(OC)cc1,0,0.272865,11263 -112421,COc1cc(NC(=O)COC(=O)C=C(C)C)c(C)cc1[N+](=O)[O-],0,0.21935695,14877 -112443,CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.13223849,21297 -112454,COc1cc(Cl)c(C)cc1NC(=O)CN(C)Cc1cccc(OC)c1OC,0,0.3950664,5838 -112459,Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.57525754,2049 -112475,O=C(NCc1ccc(Cl)cc1Cl)C1CC(=O)N(Cc2ccccc2)C1,0,0.20596917,15845 -112502,CC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21,0,0.28283775,10648 -112531,Cc1csc(SCC(=O)NC(C)c2ccc(F)cc2)n1,0,0.19946028,16352 -112536,COc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)c1,0,0.109327964,22531 -112560,COc1ccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)cc1,0,0.101204485,22884 -112585,COc1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1,0,0.31524646,8972 -112594,O=C1CCc2ccccc2N1,0,0.27767435,10958 -112603,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2)c1,0,0.23699656,13660 -112647,COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1OC,0,0.31726632,8873 -112670,COc1cc(SC)ccc1C(=O)OCC(=O)NC1CC1,0,0.13023297,21400 -112691,COCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.32428646,8523 -112702,CC(C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br,0,0.2702743,11396 -112718,COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.19212458,16924 -112758,C=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)O)ccc2c1=O,0,0.08229137,23580 -112768,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1,0,0.310985,9149 -112801,FC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1,0,0.6046249,1685 -112808,CN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.081798136,23588 -112817,Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,0,0.6296069,1388 -112844,CO/N=C/C=C1/N(C)c2ccccc2C1(C)C,0,0.5131044,2977 -112879,CC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.18225434,17655 -112887,CCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1,0,0.081104994,23604 -112898,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.27129838,11346 -112935,Cc1noc(C)c1COc1ccc(C(=O)Nc2ccccc2)cc1,0,0.40638268,5514 -112946,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0,0.6461138,1231 -112956,CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.26098186,12024 -112970,Cc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.12633792,21637 -112985,O=C(NCCc1ccc(F)cc1)c1n[nH]c2ccccc12,0,0.3215347,8661 -112989,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC(C)C(=O)c1ccccc1,0,0.4093518,5410 -112997,Cc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)Nc1ccccc1-c1ccccc1,0,0.32630804,8411 -113001,O=C(O)CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)O,0,0.11542054,22235 -113004,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.4077576,5471 -113006,CCCn1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC)n1,0,0.71431607,700 -113017,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC,0,0.12985918,21423 -113019,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2,0,0.2670253,11626 -113060,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10512429,22726 -113064,O=C(CNC(=O)c1cccc(OC(F)F)c1)OCC(=O)c1ccccc1,0,0.14023335,20751 -113078,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.23574583,13754 -113099,CC(C)c1cc(NC(=O)c2ccccc2)cc(C(C)C)c1O,0,0.46761963,3868 -113111,CC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.3715557,6628 -113125,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1C,0,0.27261814,11276 -113157,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(C)(C)C,0,0.11054485,22471 -113158,Cc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.20313355,16087 -113185,CC(C)(C)NC(=O)CO/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.392377,5930 -113192,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.11681878,22165 -113196,CCOc1ccc(-c2csc(NC(=O)CSCC(=O)O)n2)c2ccccc12,0,0.21588066,15102 -113209,O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.083509244,23540 -113248,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1,1,0.54707307,2441 -113271,Oc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.4400659,4538 -113293,CC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.12868549,21487 -113307,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1,0,0.09475981,23147 -113317,CCc1nnc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)s1,0,0.6822506,932 -113325,CSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.39399266,5884 -113330,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(F)cc1,0,0.15302037,19840 -113336,COc1ccc(C)cc1NC(=O)CNC(C)C(=O)Nc1cc(Cl)ccc1Cl,0,0.23771247,13610 -113376,CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11753194,22127 -113381,COc1ccc(C(C)=O)cc1COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1,0,0.23247615,13974 -113382,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.09649311,23069 -113384,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(c2ccccc2)N(C)C)c1,0,0.18574588,17399 -113391,Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15560482,19649 -113394,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3=NCCS3)cc2)cc1,0,0.2881879,10348 -113397,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1,0,0.17791101,17980 -113405,COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1,0,0.31929636,8766 -113429,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCc2ccccc2)c1,0,0.3055057,9430 -113436,Cc1cnc(NC(=O)c2cc3ccccc3o2)s1,0,0.5436115,2497 -113458,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.058163274,24037 -113464,COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.18511012,17444 -113473,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCCC1,0,0.40499625,5554 -113475,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.08965697,23343 -113480,CCOc1ccc(S(=O)(=O)N/N=C(\C)Cc2ccc(OC)cc2)cc1,0,0.29842758,9805 -113508,Cc1csc(NC(=O)C(NC(=O)c2ccccc2F)C(C)C)n1,0,0.13317367,21238 -113509,Cc1cccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1C,0,0.12798758,21523 -113511,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccnc1,0,0.13912147,20827 -113518,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.38026935,6313 -113522,COc1ccc(C)cc1NC(=O)C(Sc1nncn1C)c1ccccc1,0,0.24508251,13103 -113523,O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1Cl,0,0.38935158,6029 -113528,O=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.58919007,1884 -113533,O=C(O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.12811361,21515 -113552,CC(NC(=O)Cc1ccccc1F)c1ccc(F)cc1,0,0.23677145,13680 -113554,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1,0,0.61503875,1561 -113569,C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1,0,0.29146543,10180 -113590,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCc1ccncc1,0,0.2229664,14626 -113594,O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20701185,15756 -113600,O=S(=O)(c1ccc(Cl)cc1)N1CCNCC1,0,0.2508892,12667 -113619,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(OC)c1,0,0.24278122,13249 -113634,CN(C)C(=S)SCC(=O)NC(=O)NC(C)(C)C,0,0.24237499,13280 -113656,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1,0,0.222523,14653 -113669,N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)CCCC1,0,0.12121916,21938 -113687,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.15156019,19954 -113692,COc1cc(CCC(=O)OCC(=O)NC2CCCC(C)C2C)cc(OC)c1OC,0,0.16906957,18677 -113743,CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccc(OC)cc1,0,0.54514414,2469 -113760,CCCN1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.47824377,3653 -113775,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.3647564,6862 -113783,C=CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C(F)(F)F,0,0.16166225,19229 -113788,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)Nc2ccccc2N2CCOCC2)ccc1C,0,0.37499928,6472 -113795,CCNC(=S)NNC(=O)CSc1nc2ccccc2[nH]1,0,0.11394547,22319 -113838,COc1ccccc1CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.4785095,3648 -113848,CC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)C)c(=O)n2Cc1ccccc1,0,0.17063424,18544 -113851,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.16878885,18697 -113866,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Br)cc1,0,0.6016584,1718 -113874,CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1,0,0.39608145,5805 -113916,O=C(O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.34293377,7718 -113919,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Cl)c1,0,0.46915033,3836 -113923,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CC1CCCO1,0,0.23228642,13985 -113946,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.18251072,17629 -113951,C=CCSC1=NN2CCS(=O)(=O)N=C2S1,0,0.16589156,18900 -113957,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1,0,0.24044068,13414 -113988,CN(C)S(=O)(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1,0,0.32295826,8600 -113992,NS(=O)(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.18692349,17319 -113995,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1,0,0.15131494,19972 -114014,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1,0,0.47436574,3733 -114034,COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1,0,0.44572467,4387 -114041,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O,0,0.71908444,667 -114051,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2)c1,0,0.28485024,10516 -114065,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C,0,0.20506589,15922 -114066,C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C,0,0.23611036,13715 -114082,CCOc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O,0,0.3302989,8243 -114096,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1,0,0.6019771,1717 -114101,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(F)cc1F,0,0.40644732,5511 -114102,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1,0,0.20958307,15550 -114109,O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.19323583,16827 -114135,CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.15606423,19615 -114140,CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O,0,0.6207636,1488 -114181,CCC(CC)NC(=O)CO/N=C/c1ccc(Cl)cc1Cl,0,0.39694414,5781 -114187,CCN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)C1CCS(=O)(=O)C1,0,0.15100986,19995 -114241,CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.2493174,12785 -114246,COc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.36904675,6713 -114279,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.14846326,20164 -114284,CCC(=O)c1ccc(OC(=O)c2cnccn2)cc1,0,0.2731628,11246 -114285,COc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1OC,0,0.12691315,21599 -114358,CCCCc1nc2ccccc2[nH]1,0,0.3405637,7802 -114382,O=C(/C=C/c1ccccc1)NNc1ccc(Cl)cc1,0,0.6633698,1084 -114388,COc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.20818095,15649 -114446,COc1ccc(C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCCC1,0,0.28396946,10574 -114470,COc1cc2nc(CN(C)Cc3ccc(OC)c(OC)c3OC)[nH]c(=O)c2cc1OC,0,0.55968964,2257 -114479,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.13278364,21270 -114486,CCOc1ccccc1/C=N/OCC(=O)NCc1ccc(F)cc1,0,0.42969882,4804 -114508,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.1675749,18781 -114519,CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.093743466,23190 -114524,CN(C)S(=O)(=O)c1cc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl,0,0.16698281,18826 -114527,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.32612613,8425 -114540,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl,0,0.1875934,17270 -114543,O=C1NCC(COc2ccc(Cl)cc2)O1,0,0.23143946,14045 -114554,CCC(C(=O)OCC(=O)Nc1cc(OC)ccc1OC)c1ccccc1,0,0.18479675,17465 -114579,NNC(=O)c1cncn1-c1ccc(F)cc1,0,0.25351498,12483 -114605,COc1ccc(C)cc1NC1=NCCCS1,0,0.34668508,7556 -114611,Cc1ccc(NC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1,0,0.2983073,9809 -114630,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1C,0,0.22359292,14577 -114651,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.06482029,23962 -114653,Cc1cc(NC(=O)COC(=O)c2cccc(O)c2)no1,0,0.09754482,23026 -114666,O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2)c2ccccc2N1,0,0.6774867,972 -114674,C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl,0,0.3006315,9687 -114678,CC(=O)Nc1ccc(OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.16580972,18906 -114679,Cc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2=O)cc1,0,0.31713313,8878 -114684,CC(=O)NCc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1,0,0.15700139,19559 -114686,O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.17830108,17959 -114687,O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.20553575,15874 -114693,C=CCOc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1,0,0.4884088,3448 -114696,O=C(Nc1ccc(OC(F)F)cc1)c1ncc(Cl)c(Cl)c1Cl,0,0.470912,3799 -114697,O=C(NNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,0,0.29926336,9760 -114717,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.36246058,6950 -114724,CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.22323565,14604 -114727,COc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1F,0,0.25318736,12501 -114745,COc1ccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1,0,0.44207937,4492 -114761,CCOC(=O)c1c(C)oc2c1c(C=NCCO)c(O)c1ccccc12,0,0.6208988,1487 -114777,COc1ccc(CC(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.114710726,22275 -114782,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.31053036,9166 -114783,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14533108,20376 -114786,C=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18826039,17219 -114806,COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O,0,0.73054785,610 -114826,COc1ccc(CNC(=O)c2cc(C)nc3ccccc23)cc1OC,0,0.5116608,3005 -114837,CCCNC(=O)NC(=O)CSc1nc(C)cs1,0,0.22687705,14359 -114849,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(SC)cc2OC)c1,0,0.29770958,9845 -114853,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.22835574,14265 -114860,CC1CC(C)CN(C(=O)CSc2nc(N)cc(=O)[nH]2)C1,0,0.035078138,24129 -114885,Cc1ccc2nc(SCC(=O)Nc3c(F)cccc3F)[nH]c2c1,0,0.3240403,8538 -114899,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.23058727,14102 -114912,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1,0,0.09992344,22942 -114944,CC(C)(C)c1cnnn1-c1ccc([N+](=O)[O-])cc1,0,0.31039518,9171 -114965,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(C(C)=O)c3)c2c1,0,0.1751649,18169 -114979,CC(NC(=S)Nc1ccc(OC(F)F)c(Cl)c1)C(C)(C)C,0,0.20420082,15998 -115000,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.20531963,15891 -115003,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15923566,19400 -115034,CC1CCCC(NC(=O)COC(=O)Cc2ccc(Br)cc2)C1C,0,0.1372925,20954 -115036,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,0,0.11333204,22357 -115042,CN(C)S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.13807634,20903 -115056,CC(C)C(OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)NC(N)=O,0,0.06962729,23869 -115057,Nn1c(Cc2ccc(F)cc2)n[nH]c1=S,0,0.16985905,18612 -115067,CC(=O)Nc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.18638657,17361 -115072,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.098578334,22986 -115091,Cc1nc2nc(C)c(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c(C)n2n1,0,0.19489151,16705 -115119,CCCN(CCC)CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.14063957,20729 -115158,COc1ccccc1N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.68113136,942 -115159,CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1,0,0.1563227,19602 -115161,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1,0,0.42308816,4984 -115167,O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.19535199,16674 -115184,COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1,0,0.45873034,4087 -115187,CC(C)OC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1,0,0.11600935,22212 -115192,CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)s1,0,0.48656034,3491 -115205,COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.28468645,10528 -115216,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.17953196,17870 -115229,COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.11645164,22181 -115231,CCCN(CCC)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.15258853,19872 -115267,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.469072,3840 -115276,Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.26487064,11765 -115298,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.07276833,23806 -115316,Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1,0,0.40369976,5593 -115325,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccccn2)CC1,0,0.45997998,4057 -115339,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(OCC)cc2)C3C1=O,0,0.100754105,22903 -115340,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.26749787,11589 -115354,CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)CCc1ccccc1,0,0.23137125,14052 -115363,COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2OC)cc1,0,0.40126657,5663 -115381,CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.33912224,7866 -115388,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)CC2)c1,0,0.13273378,21275 -115396,COc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccccc5Cl)CC4)nc32)cc1,0,0.20688342,15769 -115428,CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O,0,0.29430267,10030 -115432,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OC(=O)N1CCOCC1,0,0.30068052,9685 -115448,CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.32543364,8459 -115503,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1,0,0.5175234,2895 -115525,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1,0,0.3502615,7412 -115536,CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.11621745,22202 -115552,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.152061,19916 -115572,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.13192336,21310 -115574,CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.23029551,14124 -115585,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.1721081,18420 -115592,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.24854723,12852 -115598,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21,0,0.43922064,4559 -115604,CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21,0,0.18347657,17549 -115621,COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.5367089,2595 -115634,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C,0,0.40956807,5403 -115637,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC)cc(Br)c1O,0,0.29307625,10092 -115642,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F,0,0.22420973,14536 -115654,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC,0,0.1687819,18699 -115655,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(F)c3)ccc21,0,0.18876281,17188 -115668,O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccccc2F)CC1,0,0.14886118,20136 -115695,COc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccccc5)C4)nc32)cc1,0,0.17825249,17961 -115698,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ncccn2)CC1,0,0.4278296,4856 -115704,CCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1,0,0.16628167,18874 -115731,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1,0,0.28232753,10684 -115737,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3C)c21,0,0.28066504,10790 -115740,CCN(CC)CCCNC(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1,0,0.14075322,20723 -115760,CCOc1ccccc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.29149738,10178 -115813,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)o1,0,0.14207369,20601 -115868,CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.11888191,22061 -115889,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc([N+](=O)[O-])o1,1,0.910428,48 -115892,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.10481282,22745 -115909,CCOc1ccc(NC(=O)c2cccnc2SC)cc1,0,0.24988177,12742 -115921,CCOc1cc(C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1,0,0.08670248,23448 -115923,CCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.95224804,14 -115934,O=C(COc1ccccc1F)NCC(c1ccco1)N1CCCC1,0,0.16872185,18702 -115962,CCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1,0,0.18484658,17462 -115972,O=C(CSCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.07713195,23713 -115973,NCCc1nc2ccccc2s1,0,0.17518714,18168 -115979,CCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(OC)cc1,0,0.32932878,8285 -115996,COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.24058114,13407 -116018,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.13420242,21185 -116019,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC#N)cc1,0,0.46930945,3830 -116025,CCOC(=O)N1CCN(c2c(NCCc3ccc(OC)c(OC)c3)c(=O)c2=O)CC1,0,0.40858045,5434 -116036,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc(OC)c1OC,0,0.33648205,7992 -116047,CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21,0,0.44597092,4379 -116094,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(N)(=O)=O,0,0.2636365,11849 -116097,O=C(O)Cc1ccc(NS(=O)(=O)c2ccccc2Br)cc1,0,0.20599428,15843 -116105,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1,0,0.23581131,13743 -116109,CCN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1,0,0.28418326,10560 -116112,COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14549655,20365 -116114,CN(C)CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.27120954,11351 -116128,COc1ccc(-c2nc(C=O)cs2)cc1,0,0.5734383,2073 -116130,CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.18389861,17524 -116133,COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O,0,0.26421517,11813 -116138,CN(C)S(=O)(=O)c1ccc(=S)[nH]c1,0,0.23914997,13503 -116215,CSc1ccccc1NC(=O)Cn1ccsc1=N,0,0.2454329,13071 -116242,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,0,0.22406064,14554 -116251,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.20900942,15586 -116264,CCNC(=O)CSc1nnc(-c2cccs2)o1,0,0.105565764,22704 -116297,COc1cccc(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1,0,0.1926824,16879 -116305,Cn1c(SCC(=O)N2CCCC2)nc2ccccc21,0,0.1440564,20469 -116324,COCCn1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C,0,0.35056928,7396 -116329,COC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.18001688,17846 -116349,O=C1NC2(CCCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.24116111,13364 -116358,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccc(Cl)cn1,0,0.1335207,21220 -116379,CCN(Cc1cc(=O)n2ccsc2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.47279805,3762 -116403,CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c2O1,0,0.099290155,22970 -116404,CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.27971536,10847 -116460,COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.3037366,9511 -116462,CCOc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1,0,0.16228151,19165 -116525,CCn1c(-c2cc(Br)cc(OC)c2O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.63775456,1307 -116542,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21,0,0.35306522,7310 -116601,O=c1c2ccccc2nnn1CSc1nnc(-c2cccnc2)n1-c1ccccc1F,0,0.34918284,7443 -116607,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl,0,0.22812012,14282 -116661,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.3850964,6164 -116668,O=C(O)CCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1,0,0.08296211,23564 -116679,Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1,0,0.36515462,6843 -116690,CSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,0,0.0892193,23359 -116704,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C,0,0.4457858,4383 -116718,Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1,0,0.06994458,23862 -116765,C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1,0,0.2837813,10581 -116772,NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.2576684,12222 -116775,O=C(COc1ncnc2sccc12)Nc1ccc(F)cc1F,0,0.20040667,16275 -116813,COc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1,0,0.3777823,6386 -116867,CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1,0,0.3438558,7665 -116905,CCc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.38849652,6052 -116962,N#CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.16942121,18643 -116979,CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1,0,0.12424285,21765 -117000,COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc(OC)c1OC,0,0.7049226,764 -117024,Cc1c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-],0,0.20601833,15841 -117025,CC(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.43152687,4750 -117027,CCC(C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.15812911,19494 -117074,Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1,0,0.112703316,22383 -117114,CC(OC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cn1,0,0.16265784,19135 -117119,COc1ccc(C)cc1-n1c(N)c(C#N)c(C#N)c1-c1ccc(OC)c(OC)c1OC,0,0.75972897,435 -117132,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3CCCc4ccccc43)CC2)cc1,0,0.12557149,21680 -117142,Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1,0,0.3609667,7011 -117151,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1,0,0.19443962,16737 -117164,CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(C#N)cc3)c2C1,0,0.6705062,1039 -117203,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1,0,0.90153325,54 -117220,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.14483236,20416 -117263,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1,0,0.23046607,14110 -117264,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1ccncc1,0,0.19678122,16570 -117290,COCCOC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12,0,0.23306021,13937 -117293,CC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.15149966,19958 -117304,CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.033130024,24131 -117314,CC(C)(C)n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21,0,0.4918876,3380 -117316,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.67836076,967 -117396,CCN(CC)c1ccc(N=Cc2c(O)n(-c3cc(OC)ccc3OC)c(=O)[nH]c2=O)cc1,0,0.79286045,313 -117399,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1,0,0.3106763,9163 -117402,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(C(=O)OC)cc2)cc1,0,0.21635514,15067 -117408,C=CCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.15580572,19633 -117410,COc1ccc(OC)c(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.10371764,22783 -117413,COc1cc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc(OC)c1OC,0,0.528271,2731 -117438,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O,0,0.14754848,20226 -117459,CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC,0,0.24771732,12902 -117482,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.1429685,20538 -117506,CCCCCC(=O)N1CC2(CC)CN(C(=O)CCCCC)CC(CC)(C1)C2=O,0,0.20520394,15903 -117583,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(Br)cc4)cs3)C2=N)cc1,0,0.56461984,2194 -117589,NC(=O)C1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1,0,0.25978473,12103 -117610,O=C(O)c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.48275524,3571 -117659,COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,0,0.7073893,748 -117668,O=C(O)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,0,0.2516938,12601 -117674,COc1ccc(NC(=O)CSc2nccn2C)cc1S(N)(=O)=O,0,0.20169663,16183 -117675,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1,0,0.13581315,21063 -117689,CCOc1ccc(CN(C)CC(=O)Nc2cccc(C)c2)cc1OC,0,0.45045054,4272 -117693,CCOc1ccc(/C=N/OCC(=O)NCc2ccco2)cc1,0,0.3525154,7331 -117695,O=c1[nH]c2c(c(=O)[nH]1)CCC2,0,0.26459238,11785 -117751,CCOC(=O)C1CCCN(CC(=O)Nc2cc(C)cc(C)c2)C1,0,0.16682243,18842 -117773,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.21853948,14937 -117778,O=C(COC(=O)CN=C1NS(=O)(=O)c2ccccc21)Nc1ccccc1OC(F)F,0,0.11018037,22488 -117846,C=C(C(=O)O)C(CCCCCC)C(=O)O,0,0.24762489,12909 -117850,CC(C)(O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.36896726,6714 -117853,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,0,0.24595042,13030 -117877,O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.17058069,18551 -117882,O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.22159445,14707 -117885,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.31943008,8759 -117906,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.43287283,4711 -117907,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.43287283,4712 -117908,CC(C)(C)[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.15204902,19919 -117912,O=C(Nc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.27212462,11304 -117920,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.21072038,15443 -117931,NC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.17406115,18256 -117934,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.31943008,8760 -117943,CN1CCN(C(=O)C2=C[C@H](c3csc4ccccc34)C[C@H](OCCCCO)O2)CC1,0,0.13992962,20776 -117958,NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.2701798,11407 -117973,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.1638723,19041 -117982,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.11168435,22427 -117990,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.21174683,15374 -118003,C#CCNC(=O)C1=C[C@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.11452571,22285 -118008,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.21072038,15444 -118038,C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.1713394,18493 -118042,C#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)[C@H](CCCO)[C@@H](OCC)O1,0,0.1713394,18494 -118043,C#CCNC(=O)C1=C[C@@H](c2ccccc2)[C@H](CCCO)[C@@H](OCC)O1,1,0.11452571,22286 -118126,COc1ccc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc1,0,0.8552036,137 -118174,CC(=O)Nc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.41688174,5162 -118182,COCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,0,0.2731655,11244 -118193,CCCNC(=O)CN1C(=O)NC(CCSC)C1=O,0,0.08978831,23338 -118206,NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.49123254,3396 -118226,Cn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O,0,0.07775068,23692 -118241,Cc1cnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.13935825,20812 -118254,COCCCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28023213,10815 -118258,N#C/C(=C\c1cccs1)C(=O)Nc1ccccn1,0,0.53950953,2548 -118300,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(F)cc3)ccc21,0,0.4224827,5008 -118333,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)cc3)ccc12,0,0.1636283,19060 -118336,CS(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1,0,0.13279177,21266 -118355,CC(=O)c1ccc(NC(=S)N(CCCN(C)C)Cc2ccccc2)cc1,0,0.28012478,10824 -118366,CNC(=O)NC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.15283224,19858 -118371,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCCOc1ccc(Cl)cc1,0,0.24602719,13027 -118375,C/C(=N\NC(N)=O)c1ccc(Cl)s1,0,0.35575944,7210 -118390,CC(=O)NCCc1ccc(O)cc1,0,0.22989133,14149 -118425,COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC,0,0.22047113,14783 -118438,O=C(Nc1nc(-c2cccnc2)cs1)c1ccc([N+](=O)[O-])cc1,0,0.3077337,9310 -118441,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCO)cc1,0,0.5917248,1850 -118449,COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O,0,0.26196915,11962 -118483,CN(C(=O)CSc1nc(O)cc(=O)n1C1CCCC1)c1ccccc1,0,0.16018854,19334 -118489,Nc1ncc([N+](=O)[O-])c(Oc2ccccc2F)n1,0,0.4383351,4585 -118494,COc1ccc(Br)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.24486518,13120 -118501,CC(C)(O)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,0,0.21242589,15331 -118506,CCOCCCNC(=S)Nc1ccc(Br)cc1Cl,0,0.5691668,2132 -118510,CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C,0,0.1968435,16565 -118539,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.14566763,20352 -118566,O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.533774,2644 -118578,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.39204064,5942 -118580,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.13799192,20908 -118594,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)cc1,0,0.16258352,19143 -118617,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.24482054,13123 -118621,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2Cl)cc1,0,0.42199355,5021 -118639,CCSc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.20227192,16147 -118643,Cc1ccc2nc(SCC(=O)c3ccc(O)cc3O)[nH]c2c1,0,0.39707503,5773 -118656,C/C(=N\NC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(Cl)c(Cl)c1,0,0.23402047,13876 -118699,O=C(O)COc1ccccc1-c1ccccc1,0,0.26997504,11421 -118713,COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.15099481,19996 -118734,N#CCCN(C(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)c1ccccc1,0,0.34498483,7631 -118749,O=C(O)COc1ccccc1/C=C1\SC(=S)N(c2cccnc2)C1=O,0,0.34253767,7730 -118753,COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-],0,0.3263966,8405 -118787,Cc1ccc(-c2nn(-c3ccccn3)c(=O)c3ccccc23)cc1C,0,0.5627235,2222 -118816,O=c1[nH]c2ccc(NC(=S)Nc3ccc(F)cc3)cc2[nH]1,0,0.26689845,11637 -118832,Cc1c(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.33473,8065 -118833,O=[N+]([O-])c1ccc(O)c(C(C#Cc2ccccc2)N2CCOCC2)c1,0,0.42892376,4825 -118835,COc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC,0,0.19716524,16544 -118843,Cc1n[nH]c(=S)n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O,0,0.25483063,12397 -118858,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1ccncc1,0,0.3599882,7051 -118862,Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O,0,0.35265663,7322 -118872,O=C(Nc1nc(-c2ccccc2)cs1)c1ccco1,0,0.42286015,4995 -118897,COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.58743685,1903 -118911,COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC,0,0.27248526,11286 -118922,CC(C)(C)/C(O)=C/c1nc2ccccc2oc1=O,0,0.46872592,3847 -118924,Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O,0,0.39504403,5839 -118934,COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc3c2c1,0,0.62292403,1465 -118939,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1,0,0.18314086,17576 -118940,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(C)cc2)cc1,0,0.14439371,20446 -118944,Oc1[nH]c2ccccc2c1N=Nc1ccccc1,0,0.6374802,1312 -118948,Brc1ccc2ncnc(NCc3cccnc3)c2c1,0,0.36500415,6848 -118967,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O,0,0.8106694,253 -118973,CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccccc1,0,0.40721235,5487 -118990,CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1,0,0.29549438,9963 -119003,Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0,0.6899742,878 -119007,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,0,0.37049368,6666 -119012,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1O,0,0.4390475,4565 -119018,Cc1c(-c2nc(-c3ccncc3)no2)cccc1[N+](=O)[O-],0,0.28982607,10262 -119023,COc1cccc(/C=N/n2nnnc2N)c1O,0,0.43901086,4568 -119044,CCc1nc2ccccc2[nH]c1=O,0,0.24863839,12846 -119045,CCCCCCC(C)n1[nH]c(=O)cc1N,0,0.19180416,16953 -119046,NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16050811,19313 -119052,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3cc(C)ccc3C)cc2c1,0,0.5703728,2114 -119058,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(OC)cc1,0,0.25300956,12513 -119080,CCCCC(O)(CCCC)C(=O)N/N=C(\C)c1ccc(Cl)cc1,0,0.3501317,7417 -119082,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1,0,0.21342565,15260 -119085,O=C(/C=C/c1cccnc1)c1cc(F)ccc1O,0,0.7550463,465 -119088,CSCCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.30803442,9292 -119091,COc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O,0,0.8150049,236 -119094,Fc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.81391805,242 -119097,CCc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1,0,0.5633804,2211 -119116,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,0,0.26540494,11740 -119120,O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1,0,0.83967704,170 -119126,CCCCCCCCCCCCS[C@H]1CS(=O)(=O)C[C@@H]1O,0,0.2787385,10890 -119134,O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1,0,0.29141635,10184 -119137,C/C(=N\O)c1cc(Cl)ccc1O,0,0.42940065,4816 -119142,CCCc1ncc(C(O)c2cccc(OC)c2)n1C,0,0.2686538,11512 -119154,Cc1cc(O)c(C(C)C)cc1N=Nc1ccccc1C(=O)O,0,0.29105684,10200 -119157,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3C)cc2c1,0,0.51183987,3003 -119177,CCOC(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.2107787,15440 -119184,O=S(=O)(c1ccccc1)N1CN(Cc2ccc(F)cc2)c2nc3ccccc3nc21,0,0.2713145,11345 -119190,Cc1c(NCc2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.3504212,7406 -119229,O=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.1504686,20023 -119233,CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.24275391,13251 -119246,N#Cc1cc2c(nc1SCC(=O)O)CCCCC2,0,0.29189327,10151 -119259,COC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.70482457,767 -119263,COc1ccccc1-c1cn[nH]c1-c1ccc(OCc2ccc(F)cc2)cc1O,0,0.72189844,646 -119326,CCCCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3,0,0.63572663,1328 -119341,Cn1c(-c2ccccc2)nc2cnccc21,0,0.40547433,5545 -119361,O=C(O)Cc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.47604814,3700 -119363,COc1ccccc1C1CC(c2ccccc2)=NN1S(=O)(=O)c1ccccc1,0,0.5959773,1791 -119368,O=C1NCCN/C1=C\C(=O)c1ccc(Br)cc1,0,0.51996326,2871 -119376,Cc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C,1,0.36412117,6886 -119384,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1,0,0.5649946,2188 -119387,COc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1,0,0.34303662,7707 -119406,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2O)n[nH]1,0,0.3594534,7068 -119419,Cn1ncc(N=Cc2ccccc2[N+](=O)[O-])c1C(N)=O,0,0.39054367,5994 -119423,Cc1ccc(/C=C/C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.48745856,3472 -119462,Cc1c(O)ccc2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc12,0,0.44933197,4301 -119496,C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2,0,0.22681107,14365 -119509,COc1ccc(C2CC3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1,0,0.35384753,7281 -119510,O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1SC(F)F,0,0.23518564,13789 -119531,C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1ccc([N+](=O)[O-])cc1,0,0.5701754,2118 -119534,Cc1cc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1,0,0.49156448,3389 -119561,CC(=O)N/C(N)=N/c1nc(=O)c2ccccc2s1,0,0.35848194,7104 -119570,Cc1ccc2cc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.5443485,2485 -119623,O=c1ccc(=O)n(-c2ccccc2)[nH]1,0,0.28288746,10644 -119631,Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)c(C)c1,0,0.34120134,7774 -119640,CCc1ccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1,0,0.20988436,15522 -119646,CCCCCCNC(=O)c1ncn[nH]1,0,0.2966823,9900 -119712,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C(C)C)cc1,0,0.3180757,8836 -119713,Cc1c(N2C(=O)CSC2c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.32834247,8319 -119722,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.07627261,23732 -119747,CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1,1,0.24017455,13431 -119763,C=CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.36433962,6877 -119786,COc1ccc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.15387537,19776 -119803,COc1nc(SCC(=O)Nc2ccccc2Cl)nc(N(C)C)n1,0,0.2809448,10769 -119820,COc1ccc(CCNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,0,0.33988026,7831 -119826,Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.35134012,7367 -119835,CN(C)Cc1cccc([N+](=O)[O-])c1O,0,0.31685948,8886 -119837,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1,0,0.20344333,16057 -119843,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.071380585,23839 -119851,CCOP(=O)(OCC)C(C)(C)NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.3163383,8910 -119866,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.2582623,12194 -119871,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1,0,0.07857733,23667 -119876,CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3,0,0.45731142,4108 -119886,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.19525562,16679 -119908,NC(=O)C1(C(N)=O)OC1c1ccccc1,0,0.2744039,11158 -119922,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.0892107,23360 -119925,COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OC)cc1,0,0.45688567,4120 -119926,COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1,0,0.16539903,18945 -119930,COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.773115,387 -119935,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.26277915,11909 -119936,CCOC(=O)C(=CNc1ccc(-c2ccco2)c(Cl)c1)C(=O)OCC,0,0.5257879,2783 -119955,Cn1c(/C=N/O)nc2ccccc21,0,0.4734548,3747 -119961,CCn1c(SCC(=O)N/N=C\c2ccccc2OCC(=O)O)nnc1-c1ccc(Cl)cc1,0,0.24201316,13307 -119983,COCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.32550228,8454 -120021,CCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.37277803,6564 -120038,COc1cc(NC(=O)C(=O)N2CCN(C)CC2)c(OC)cc1Cl,0,0.26795813,11559 -120045,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1ccccc1C,0,0.44500417,4410 -120055,COc1ccc(CNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,0,0.5571257,2300 -120060,CNC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.22121476,14738 -120061,CCOC(=O)C(O)(c1ccc(NC(=O)NC)cc1)C(F)(F)F,0,0.26224315,11943 -120067,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.20995782,15514 -120089,CCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)c1,1,0.57263505,2087 -120090,O=C(O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.14352195,20508 -120104,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccc(Br)cc1,0,0.5795157,1994 -120110,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.050017104,24092 -120132,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC,0,0.20585342,15852 -120142,CCCCn1c(O)c(C=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.12995425,21417 -120164,Cc1ccc(CNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)o1,0,0.5033112,3174 -120165,COc1ccc(CCNC(=O)C2CC(c3ccc(C(F)(F)F)cc3)=NO2)cc1,0,0.36905125,6712 -120168,Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1-c1ccccc1,0,0.78544146,341 -120173,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1O,1,0.579212,2000 -120218,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.19222438,16915 -120226,c1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.17693068,18050 -120240,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.26730186,11601 -120244,CCCC(=O)NC(c1ccc(OCC)cc1)c1ccc(OC)c(OC)c1,0,0.41186926,5328 -120249,CCc1nc(NCCO)c(C#N)c2c1CSC(C)(C)C2,0,0.54116267,2529 -120271,COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1O,0,0.32767862,8349 -120282,Clc1ccc(OCc2nnc3n2CCCCC3)c(Cl)c1,0,0.19823134,16443 -120316,CC(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.28475347,10522 -120330,O=P(Nc1cccc(F)c1)(Oc1ccccc1F)Oc1ccccc1F,0,0.6039545,1693 -120333,CCCc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.37340415,6538 -120342,C=CCNC(=S)/N=c1/ccccn1C,0,0.24992046,12740 -120350,COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC,0,0.6239759,1453 -120353,CCOC(=O)C1CCCCN1Cc1ccc(OC)c(OC)c1,0,0.23836744,13562 -120364,S=C(Nc1ccccn1)NC1CCCCC1,0,0.4166838,5172 -120373,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.24985084,12746 -120377,CC(C)=C(NC(=O)c1ccccc1)C(N)=O,0,0.24676912,12973 -120383,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1,0,0.18952343,17111 -120393,CCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.22360903,14576 -120433,CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,0,0.08630171,23469 -120469,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/Nc1ccc(C(=O)O)cc1)OCO2,0,0.40193883,5642 -120497,Cn1c(SCC#N)nc2ccccc2c1=O,0,0.26632616,11679 -120513,O=C(O)C#Cc1cccc2ccccc12,0,0.39909437,5724 -120515,Cc1cccc(C)c1OP(N)(=O)Oc1c(C)cccc1C,0,0.5703228,2115 -120518,COc1c(/C=N/Nc2ccc(C(=O)O)cc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.30978552,9208 -120529,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN)cc2)cc1,0,0.42981103,4801 -120532,O=C(COc1cccc2cccnc12)N/N=C/c1ccccc1O,0,0.9200423,41 -120546,CCOC(=O)Cc1nnc(Nc2ccc(C(=O)NC)cc2)c2ccccc12,0,0.38351354,6210 -120557,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.39296335,5911 -120560,Cn1nccc1C(=O)N/N=C/c1cccnc1,0,0.2729137,11260 -120562,COc1ccc(C)cc1NC(=O)c1nn(C)cc1Br,0,0.41592687,5199 -120586,C=CCNC(=O)C12CCC(C)(C(=O)[C@H]1Br)C2(C)C,0,0.11465288,22280 -120591,O=[N+]([O-])c1cccc(-c2cnc3ccccc3n2)c1,0,0.4531477,4209 -120607,CC(C)c1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NC2CCCC2)n1,0,0.5618297,2235 -120612,CC1C(=O)NC(=O)C1c1ccccc1,0,0.2688193,11501 -120617,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,1,0.5207738,2860 -120627,CN(C)C(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.21386087,15235 -120641,Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3ccc(Cl)cc3)=NO2)s1,0,0.45460865,4172 -120665,N#Cc1ccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)cc1,0,0.52975655,2707 -120696,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.17269371,18378 -120717,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,0,0.19264044,16882 -120767,Cc1ccccc1S(=O)(=O)N(CC(O)CN1C(=O)NC(C)(C)C1=O)c1ccccc1,0,0.27460665,11143 -120774,CCOC(=O)n1c(O)c(N=NC(N)=S)c2cc(C)ccc21,0,0.3318624,8178 -120780,C=CCc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)O,0,0.116916716,22158 -120788,CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)ccc1c32,0,0.64443004,1249 -120804,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)/C=C\c1ccccc1,0,0.250614,12680 -120809,O=P(Cc1cc(Br)cc(Br)c1OCCO)(c1ccccc1)c1ccccc1,0,0.65280503,1166 -120817,N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1,0,0.49779227,3274 -120838,COc1ccccc1/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O,0,0.59965485,1739 -120842,O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-],0,0.6238326,1455 -120845,COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C(\C)Cc1ccccc1,0,0.3314493,8191 -120873,CCN(CC)C(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.19745868,16523 -120874,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1,0,0.33322665,8129 -120875,O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O,0,0.43002573,4796 -120886,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.53366697,2646 -120890,CCCCc1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.48264152,3574 -120914,CSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.15607426,19613 -120916,Cc1cc(C)n(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.3082213,9287 -120922,Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(O)c1,0,0.7573825,449 -120941,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1,0,0.5592572,2264 -120969,CCOCCn1c(-c2ccccc2)nc2ccccc21,0,0.4130357,5286 -120971,O=C(COc1ccc2ccc(=O)oc2c1)c1ccccc1,0,0.31371126,9047 -121004,O=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)c1cccc(C(F)(F)F)c1,0,0.20823647,15646 -121010,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.37257028,6578 -121021,CCc1ccc2nc(/N=C(\N)NC(=O)c3ccccc3)nc(C)c2c1,0,0.44452226,4421 -121084,Cc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.2363829,13694 -121085,Cc1ccc(SCc2cn3ccccc3n2)cc1,0,0.2816785,10724 -121114,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1,0,0.19323342,16829 -121125,Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O,0,0.5388706,2562 -121130,COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,0,0.33447444,8088 -121158,CCCCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1,0,0.13579299,21067 -121204,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)cc1,0,0.35807264,7119 -121216,CCN(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.3795209,6336 -121247,O=C(COC(=O)c1ccc(O)cc1O)NC1CCS(=O)(=O)C1,0,0.17565814,18130 -121249,CCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.08610501,23474 -121280,Nc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-],0,0.6973014,824 -121296,CC12CCC(C(=O)Nc3ccc(Cl)cc3)([C@H](Br)C1=O)C2(C)C,0,0.18082161,17777 -121311,COc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc(OC)c1,0,0.43473184,4672 -121318,COC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.2673896,11594 -121348,COc1ccccc1Cn1c(C(C)C)nc2ccccc21,0,0.46566787,3920 -121352,COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2)cc1,0,0.5097246,3054 -121367,COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1,0,0.17689356,18053 -121378,CC(C)=NN1C(=O)c2ccccc2NC1(C)C,0,0.30259678,9579 -121386,O=C(Cn1cncn1)N/N=C/c1cccc(Cl)c1,0,0.225799,14432 -121392,COc1ccccc1N1CCN(/N=C/C(Cl)=C/c2ccccc2)CC1,0,0.3803401,6310 -121396,O=C(N/N=C/C=C/c1ccccc1)c1cccnc1,0,0.51695126,2906 -121404,Cc1cc(C)n(-c2nnc3c4ccccc4n(C)c3n2)n1,0,0.4826077,3576 -121412,O=C(Cn1cncn1)N/N=C/c1ccccc1Cl,0,0.30451334,9478 -121415,CCOC(=O)c1sc(N)c(C(=O)OCC)c1C,0,0.24208418,13302 -121450,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1,0,0.17927131,17883 -121480,COc1cccc(/C=N/NC(=O)c2cccs2)c1,0,0.50379163,3160 -121484,COC(=O)c1ccc(COc2ccccc2/C=N/NC(N)=O)o1,0,0.43436238,4682 -121494,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)cc1OC,0,0.46527722,3930 -121507,CCOC(=O)CSc1nc(C)c2cccc(C)c2n1,0,0.41465557,5246 -121520,Cc1cc(C)c2c(C)[nH]nc2n1,0,0.32508475,8478 -121539,COC(=O)c1ccccc1NC(=O)CSc1ncccn1,0,0.18963565,17100 -121567,CCN1CCN(c2cc(C)nc(-c3ccccc3O)n2)CC1,0,0.42685485,4877 -121577,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.29120865,10192 -121578,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C,0,0.350955,7381 -121591,CC1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1,0,0.10319972,22805 -121602,Nc1nnc(-c2cccc(F)c2)s1,0,0.20730643,15737 -121636,Nc1nc(C2CCOCC2)cs1,0,0.21683799,15039 -121642,O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCc2ccccc21,0,0.31439614,9020 -121652,O=C(Cc1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.53505504,2618 -121678,O=[N+]([O-])c1cccc2c3c([nH]c12)CCCC3,0,0.6381191,1304 -121698,CCOc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1,0,0.7117333,723 -121720,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1OC,0,0.26395854,11833 -121721,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.19379286,16786 -121750,COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O,0,0.8975313,61 -121752,CCN1C(=O)CC(NNC(=O)c2ccccc2)C1=O,0,0.15868226,19450 -121759,Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1,0,0.6783656,965 -121762,Cc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.31651714,8902 -121787,CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)c(C)oc12,0,0.49609253,3303 -121793,CSCC[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.20819218,15647 -121799,COC(=O)[C@H](C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.20314819,16085 -121807,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1,0,0.47260702,3766 -121821,CC(C)CCC(CC(C)O)C(=O)NNC(=S)Nc1ccccc1,0,0.29765314,9849 -121840,C=CCCCCCCCCc1nc(SCC(C)=O)n[nH]1,0,0.11159428,22430 -121845,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1,0,0.16052216,19311 -121861,CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1,0,0.6609076,1107 -121867,O=C(N/N=C/c1ccc(Br)s1)c1cccs1,0,0.5876457,1900 -121871,Cn1cc(/C=N/NC(N)=S)c2ccccc21,0,0.5797457,1991 -121883,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(Cl)cc3)oc12,0,0.12484355,21722 -121907,CC1(C)CC(=O)C(N=Nc2ccc(Br)cc2)=C(O)C1,0,0.26602682,11697 -121923,CC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1,0,0.5914097,1855 -121936,CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N,0,0.13862371,20858 -121972,CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O,0,0.23200484,14006 -121979,CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2,0,0.580115,1986 -122040,CCOc1ccc(NN=C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1,0,0.27475193,11135 -122043,COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cccnc3)CC21,0,0.55807894,2283 -122045,CCC(=NCCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1676452,18777 -122067,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.58878636,1890 -122070,CCC(CC)c1nn2c(N)c(/C=C3\C(C)=Nc4ccccc43)c(=O)nc2s1,0,0.5236865,2823 -122074,CCC(=NCc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2451154,13099 -122080,OCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,0,0.3700983,6675 -122090,CC(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.2577398,12216 -122101,CC(=O)C1C(c2cccc(F)c2)c2c(n[nH]c2C)CC1(C)O,0,0.25193655,12575 -122112,CC(C)(C)Nc1nc2ccc([N+](=O)[O-])cc2o1,0,0.41657212,5177 -122129,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2N(C)C1=O,0,0.5102564,3039 -122130,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.34829602,7484 -122138,CN(C)c1ccc(/C=C/C(=O)c2cccnc2)cc1,0,0.7991052,285 -122141,CN(C)c1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.29672745,9896 -122164,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C)o1,0,0.37463862,6492 -122187,CCC(C)[C@H](NC(=O)N1CCCCC1)C(=O)OC,0,0.13645746,21016 -122198,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccco1,0,0.31484082,8998 -122203,CCc1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2,0,0.5957977,1793 -122204,O=C1CC(c2ccccc2)CN1,0,0.26266745,11921 -122207,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(Br)cc1)c(C)n2C,1,0.5123778,2991 -122212,Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1,0,0.25189674,12584 -122222,C=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1ccccc1,0,0.2622955,11942 -122253,COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1,0,0.31919268,8777 -122254,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1OC,0,0.29163492,10165 -122258,Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccccc1,0,0.62915444,1395 -122269,COc1ccc(-n2c(O)c(C=NCCN(C)C)c(=O)[nH]c2=O)cc1,0,0.22485009,14483 -122271,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/NCCO,0,0.39882267,5730 -122273,C=CCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.09499723,23138 -122275,CC(=O)NC(=S)Nc1cccc2ccc(C)nc12,0,0.6277748,1421 -122278,C=CCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.38508222,6165 -122280,CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3,1,0.6931374,847 -122288,CCS(=O)(=O)C(C)(CCl)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.77339804,385 -122302,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N(C)C)cc1,0,0.38066778,6302 -122325,COc1ccc(-c2nnnn2C(C)C)cc1,0,0.261702,11981 -122334,CCCC1=C(C(=O)OCC)C(c2cccnc2)n2nc(C)nc2N1,0,0.21561942,15114 -122335,COc1ccc(OC)c(-n2c(-c3ccn[nH]3)n[nH]c2=S)c1,0,0.33662066,7989 -122370,Cc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1,1,0.72660536,628 -122377,CCC(=NCCc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.2776222,10963 -122380,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.33191556,8175 -122381,CCOc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.55769,2292 -122382,O=C(/C=C/c1ccco1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.48267263,3573 -122387,CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)N=C1C,0,0.46151888,4016 -122392,CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,0,0.5064589,3109 -122430,CCC(=O)Nc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.20891339,15598 -122432,Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.5265705,2762 -122434,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.15529957,19674 -122462,COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c(OC)c1OC,0,0.5526903,2352 -122464,Brc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1,0,0.32959488,8270 -122481,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1,0,0.37464377,6490 -122500,Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1,0,0.13023576,21399 -122501,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)s1,0,0.120341174,21981 -122516,CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccc(N(C)C)cc1,0,0.6376799,1309 -122520,NNC(=O)CCCCCCCCCCOCCCCO,0,0.1444274,20443 -122532,CCNc1nc(Cl)nc(N(NC(C)=O)C(C)C)n1,0,0.32626113,8415 -122534,CN(C)c1ccc(-n2cccc2)cc1,0,0.36802703,6746 -122562,COCCN(CCOC)C(=O)N1CCOCC1,0,0.1745368,18220 -122576,CCN(CC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,0,0.17921352,17891 -122589,O=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2)C1,0,0.24888615,12825 -122599,Cc1cc(C)n(C(=O)COc2ccccc2[N+](=O)[O-])n1,0,0.18912727,17156 -122605,Cc1cc2c(=O)oc(-c3ccccc3Br)nc2s1,0,0.64185345,1270 -122636,OCC(O)CN1CCCC1,0,0.28989375,10259 -122641,COc1c(O)cccc1/C=N/NC(=O)Cn1ccnc1C,0,0.888325,78 -122642,COCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.1755743,18140 -122649,O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1,0,0.4914638,3391 -122656,Cc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1,0,0.28834653,10339 -122708,CC(=O)C1C(c2ccc(Cl)cc2)c2c(noc2C)CC1(C)O,0,0.3046677,9468 -122711,CCCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.29366392,10061 -122720,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1C,0,0.32292104,8602 -122726,O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(F)cc1,0,0.5231716,2829 -122760,CC/C(C)=N/Oc1nc(C)cc(C)n1,0,0.25941932,12134 -122766,CC1CCCCN1Cc1c[nH]c2ccccc12,0,0.25604305,12334 -122809,COc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)c1,0,0.27127877,11347 -122839,CCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.17144848,18490 -122885,Cc1ccc(C2/C(=C(\O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN(C)C)o1,0,0.2053678,15888 -122910,COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC,0,0.88534456,83 -122967,COc1cccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1,0,0.5939777,1821 -122971,CCn1c(NCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2,0,0.43557444,4650 -122975,COc1ccc2nc(SCC(=O)Nc3ccccc3OC)[nH]c2c1,0,0.20707753,15752 -122985,N/C(Cc1ccc(Cl)c(Cl)c1)=N\OC(=O)c1ccc(Br)o1,0,0.1922665,16908 -123031,CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.2939061,10049 -123033,CC(C)Cc1nc(N2CCNCC2)c(C#N)c2c1CCC2,0,0.42353988,4969 -123047,CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21,0,0.3544182,7256 -123052,Cc1ccc(-c2nn(CCC(=O)NN3CCOCC3)c(=O)c3ccccc23)cc1,0,0.1965491,16584 -123065,N#CC(c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1,0,0.40757596,5482 -123073,COc1ccc(OC)c(NC(=O)N[C@H](Cc2ccccc2)C(=O)NN)c1,0,0.33892387,7880 -123084,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCSCC1,0,0.21232682,15337 -123098,N=C1SC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1,0,0.19593123,16632 -123144,COc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.5351812,2614 -123169,COc1ccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc1OC,0,0.25976095,12104 -123170,CCCN(CCC)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.45403346,4181 -123178,COc1ccc(-n2c(O)c(C(C)=NCC3CCCO3)c(=O)[nH]c2=O)cc1,0,0.19649257,16590 -123189,Nc1nc(Nc2ccccc2F)nc(NCCO)c1[N+](=O)[O-],0,0.40159625,5652 -123205,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.28103736,10766 -123208,CC(C)OCCCNC1=C(Cl)C(=O)c2ccccc2C1=O,0,0.6268478,1427 -123215,COc1ccc(-n2c(O)c(/C(C)=N/Nc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.43802595,4592 -123217,C=CCOc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc1,1,0.41915342,5109 -123220,COc1cc2c(cc1OC)-c1cc(Nc3ccc(N(C)C)cc3)nc(=O)n1CC2,0,0.5376047,2579 -123226,Cc1cc(Cl)ccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.36370465,6901 -123234,CCN1CCN(Cc2cc(=O)oc3ccc(C)cc23)CC1,0,0.4301934,4787 -123245,COc1cc2c3c(c1)c(N=NC(N)=S)c(O)n3C(C)(C)C=C2C,0,0.746002,512 -123249,COCCCN1CN(Cc2ccco2)CNC1=S,0,0.20700066,15757 -123264,CCN(CC)c1cc(Cl)c2nonc2c1N,0,0.6867527,900 -123267,Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1,0,0.55385643,2339 -123308,CC(C)c1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1,0,0.54756254,2435 -123332,Cn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.57482684,2052 -123353,CN(C)CCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3,1,0.37260485,6575 -123355,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.37261054,6574 -123357,CCC(C)[C@H](NC(=O)N1CCC(C)CC1)C(=O)OC,0,0.14624733,20305 -123426,COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccccc3)nc(C)c2=O)cc1,0,0.43179512,4739 -123429,CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O,0,0.2088746,15602 -123462,O=C1OCC/C1=C\c1ccc(O)cc1,0,0.42114294,5048 -123482,O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,0,0.19277225,16873 -123510,CCOC(=O)c1cc(C)[nH]c(=O)c1C#N,0,0.2620657,11952 -123524,COC(=O)NC1(C(=O)O)CCCC1,0,0.20358908,16045 -123532,CC(=O)Nc1cccc(NC(C)=O)n1,0,0.20794506,15672 -123542,O=S(=O)(O)c1ccc(N=Nc2ccccc2)cc1,0,0.41188622,5327 -123547,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,0,0.5983104,1755 -123551,CC12CCC(C1)C(C)(C)C2OC(=O)c1ccccc1C(=O)O,0,0.11586449,22218 -123577,C=CCSC(CC)(CC)C(N)=O,0,0.31491005,8992 -123603,CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,0.8063723,265 -123619,CN1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.260761,12035 -123635,O=C(Nc1ccccc1)Nc1ccccn1,0,0.337825,7927 -123639,Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O,0,0.7606686,431 -123651,CCOC(=O)c1c(C)oc(C)c(C(=O)OCC)c1=O,0,0.29574776,9943 -123670,CC(Cc1ccccc1)NC(N)=O,0,0.25200576,12569 -123671,O=[As](O)(c1ccccc1)c1ccc(O)cc1,0,0.4254978,4920 -123677,OC(COc1cccc2ccccc12)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.4658725,3910 -123687,COc1cc(NCc2ccccc2O)c2ncccc2c1,0,0.8268119,197 -123693,CNC(=O)Oc1ccc(N(C)C)cc1C(C)C,0,0.2989751,9776 -123755,CC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(C)=O)cc2)cc1,0,0.2255672,14448 -123762,COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1,0,0.4057742,5530 -123783,CCSc1nc(C)c(C)c(=O)[nH]1,0,0.1697746,18618 -123801,COC(=O)c1cncc(C)c1,0,0.1808499,17774 -123812,COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.29379925,10054 -123857,COc1cc([N+](=O)[O-])ccc1NC(=O)Oc1ccc(NC(C)=O)cc1,0,0.43409267,4686 -123865,O=C1C(Br)=Cc2cccc3cccc1c23,0,0.6512953,1188 -123867,CC(C)C(=O)Nc1cccnc1,0,0.23071213,14094 -123885,C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1,1,0.89068985,74 -123888,CCOc1ccc(N=C/C=C/c2ccccc2)c(O)c1,0,0.59972405,1737 -123902,O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.12613693,21649 -123964,COc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.43350607,4701 -123977,Cc1nc2c(O)cccc2cc1CO,0,0.7285174,620 -123997,NC(=S)Nc1cccc(O)c1,0,0.29198098,10146 -123999,Cc1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.23268764,13959 -124002,COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.22570372,14440 -124013,Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1,0,0.25151953,12614 -124016,N#Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1,0,0.30457962,9476 -124041,CN(C)c1ccc(/C=C(\C#N)c2ccccc2)cc1,1,0.6069046,1653 -124069,CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,0,0.39696053,5780 -124129,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O,0,0.49405614,3336 -124130,Cc1cnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O,0,0.24034269,13420 -124132,CC(C)(C)NC(=S)NC(C)(C)C,0,0.3491032,7454 -124159,Nc1ccccc1SSc1ccccc1N,0,0.35568997,7212 -124164,c1ccc2c(c1)cnc1ccccc12,0,0.51891726,2882 -124166,CSc1nc(Cl)cc(=O)[nH]1,0,0.1821527,17664 -124167,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0,0.718423,672 -124172,C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5,0,0.22485654,14482 -124192,O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(Cl)cc1,0,0.43621108,4630 -124201,Cc1[nH]c2ccccc2c1CCCO,0,0.29426208,10031 -124224,CCOc1cc2c(Cl)ncnc2c(OCC)c1OCC,0,0.56929827,2129 -124234,COc1ccc(NC2=NC(C)(CO)CS2)cc1,0,0.2945155,10022 -124239,C#CCSc1n[nH]c(-c2ccco2)n1,0,0.20515697,15911 -124240,C#CCSc1nnnn1-c1ccc(Br)c(C)c1,0,0.26329306,11876 -124245,CCN(CC)Cc1cc2[nH]c3c4ccc(Cl)cc4ncc3c2cc1OC,0,0.73275405,599 -124257,Cc1nnsc1C(=O)NCc1c(F)cccc1Cl,0,0.25888443,12158 -124260,O=C(O)c1ccccc1NCc1ccco1,0,0.13058442,21382 -124273,COC(=O)Nc1csc2c1NC(=O)CCCC2,0,0.32009816,8729 -124290,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1,0,0.48406687,3538 -124295,CCOC(=O)c1cc[nH]c1CC(=O)NC,0,0.18188938,17687 -124305,Cc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1,0,0.35477704,7245 -124308,CNC(=S)N(C)CCc1cc2c(c(OC)c1/C=C1/C(=O)NC(=O)N(C)C1=O)OCO2,0,0.28136912,10745 -124333,CCOC(=O)c1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1,0,0.35331106,7299 -124349,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1,0,0.42929772,4818 -124370,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n12,0,0.52095836,2855 -124374,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Br)cc3)oc2n1,1,0.7988297,287 -124385,COc1cc(C(=O)Nc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.65241104,1174 -124412,Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21,0,0.6916215,862 -124413,S=C1NCN(Cc2ccco2)CN1,0,0.25013784,12720 -124420,CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1C,0,0.42136014,5041 -124421,Cc1ccc(-c2nc3ccccc3nc2NN)cc1,0,0.7519748,480 -124423,Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.26445985,11794 -124425,CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22847232,14258 -124435,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1OCc1nc2ccccc2[nH]1,0,0.67338586,1009 -124460,O=C1NCCCC1C(=O)N/N=C/c1cccc(Cl)c1,0,0.23916535,13502 -124468,CCOP(=O)(OCC)/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O,0,0.23773366,13608 -124482,CCN(CC)CCCN=C(C)C1=C(O)c2ccccc2C1=O,0,0.31303617,9077 -124487,CCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)cc1,0,0.37627032,6427 -124509,Cc1ccsc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.37199804,6605 -124510,CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1,0,0.1120916,22405 -124513,CCCCOC(=O)N1CCOCCOCCOCC1,0,0.12643158,21631 -124516,COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.3453733,7612 -124548,CCOP(=O)(OCC)C(NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl,0,0.28149727,10738 -124549,CCCCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.41072565,5373 -124559,O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,0,0.54965967,2407 -124561,CCN(CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.7930577,311 -124566,COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.42079467,5058 -124573,CC/C(=N\Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.38264486,6235 -124580,COc1ccccc1OCCNC(=O)C(c1ccccc1)c1ccccc1,0,0.24339527,13210 -124590,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.1438831,20482 -124606,O=[N+]([O-])c1cc2cccnc2c2ncccc12,1,0.5762562,2039 -124642,Cc1ccnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.08632545,23467 -124653,CC(=NCCN1CCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.21042722,15465 -124655,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(O)CO)c2CO1,0,0.26406106,11825 -124664,Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.7363342,570 -124667,CCOc1ccc(N=Cc2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1,0,0.5041827,3152 -124680,NS(=O)(=O)c1ccc2ccccc2c1,0,0.33090743,8217 -124710,CCCC(=O)Nc1c(-c2ccccc2)c(=O)c(C)nn1-c1ccc(C)cc1,0,0.34122252,7771 -124716,CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(O)c2)cc1O,0,0.49620685,3302 -124742,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,0,0.40603888,5522 -124753,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)cn1,0,0.48836157,3449 -124755,O=C(COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,0,0.13551801,21085 -124760,C=CCNC(=S)N1CC2(C)CN(C(=S)NCC=C)CC(C)(C1)C2=O,0,0.32826227,8322 -124783,CCOC(=O)c1ccc(N=C(CC)c2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.16468497,18991 -124797,CC(=O)NCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.08800029,23397 -124799,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.63058454,1379 -124806,Cc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)o1,0,0.6032032,1703 -124827,N#Cc1nc(-c2ccco2)oc1NCc1ccccc1Cl,0,0.405536,5543 -124831,Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1,0,0.43944484,4553 -124844,Cn1c2ccc(F)cc2c2ncn(Cc3ccccn3)c(=O)c21,0,0.4530135,4214 -124848,COC(=O)c1nc[nH]c1C(=O)OC,0,0.18698682,17312 -124861,NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1,0,0.2992801,9758 -124863,CC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21,0,0.10594845,22689 -124869,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccco1,0,0.37104297,6651 -124887,COc1ccc(-c2c(=O)n(OCc3nc4ccccc4[nH]3)c3ccccc3[n+]2[O-])cc1,0,0.6577306,1130 -124891,N/C(=N\OC(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.25677854,12273 -124909,CN1C(=O)/C(=C\c2ccco2)N=C1c1ccc(Cl)cc1Cl,0,0.5832701,1948 -124911,NC(N)=NC(N)=Nc1ccc(O)cc1,0,0.34723237,7531 -124914,c1ccc(CN2CCOCCOCCOCC2)cc1,0,0.27526718,11106 -124929,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1,0,0.49314526,3355 -124947,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)c1,0,0.42988282,4799 -124950,O=C(NC(=S)Nc1cccc(O)c1)c1ccco1,0,0.31985456,8742 -124989,CC(=O)Nc1cc(NC(C)=O)ncn1,0,0.21167026,15380 -124990,O=c1[nH]cc(I)cc1I,0,0.25131163,12628 -124998,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.13994953,20772 -125013,NC1=NC(c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1,0,0.64494735,1239 -125014,O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12,0,0.57473457,2053 -125035,O=C(/C=C/c1ccc(F)cc1)NC(=S)NC1CCCCC1,0,0.5770205,2028 -125043,CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)F)cc3)cc(=O)c2c1,0,0.50986964,3048 -125044,COc1cc(S(N)(=O)=O)c(OC)cc1N,0,0.20050953,16265 -125062,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1C,0,0.29589495,9933 -125111,CCCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1,0,0.24976517,12751 -125113,CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccco1,0,0.3667268,6789 -125148,NNC(=O)c1ccc(Cn2cc(Br)cn2)o1,0,0.28902596,10295 -125150,CCOC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.55016464,2398 -125157,O=c1oc2ccccc2nc1/C=C(\O)c1ccccc1,0,0.67372173,1005 -125167,Cc1ccc(C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3N3CCCN23)cc1,0,0.2797625,10840 -125170,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC([C@@H]3C2=O)C42CC2)cc1,0,0.22686905,14360 -125191,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1c(F)cccc1F,0,0.42392692,4956 -125227,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.27571526,11078 -125228,COc1ccc(CC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,0,0.3029846,9563 -125234,Fc1ccc(C2N3CCCN23)cc1,0,0.21646425,15058 -125248,C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(C)C,0,0.69150674,864 -125249,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)C(O)c1ccccc1,0,0.48181492,3591 -125253,Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1,0,0.8813,91 -125279,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(OC)cc1,0,0.20781544,15684 -125285,CCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O,0,0.48602897,3501 -125288,CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccc(C)cc2)c1=O,0,0.45543864,4149 -125327,Cc1cccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc12,0,0.8970466,62 -125335,Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1Cl,0,0.49078482,3406 -125339,NC(=O)N/N=C/CCc1ccccc1,0,0.34520692,7616 -125354,CCOc1ccccc1-n1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.17407754,18255 -125360,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NN1CCOCC1,0,0.14674465,20273 -125371,N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,0,0.29221353,10133 -125377,Cc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1,0,0.47491458,3725 -125413,COc1ccc(-c2cc(C#N)nc(Cl)n2)cc1,0,0.62449616,1447 -125420,CCCOCC(O)CC(Cc1ccccc1)C(=O)NN,0,0.22091083,14758 -125439,COc1ccccc1/C=[N+](\[O-])C1SC(=S)N(C)C1(C)C,0,0.4771188,3680 -125447,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.6172501,1533 -125453,FC(F)(F)c1ccc(Cl)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1,0,0.56754917,2153 -125458,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccco1,0,0.30323884,9550 -125483,Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1,0,0.4070706,5493 -125493,Oc1ccccc1N=Cc1c(O)ccc2ccccc12,0,0.83004147,188 -125508,Nc1nc(CCl)nc(N(c2ccccc2)c2ccccc2)n1,1,0.8534619,145 -125524,O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc1)Nc1ccccc1Cl,1,0.48976752,3426 -125538,Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c(C)c1,0,0.19454701,16729 -125543,CC1(C)C([N+](=O)[O-])C(c2ccc(F)cc2)NC(c2ccc(F)cc2)C1[N+](=O)[O-],0,0.3347573,8060 -125554,NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.62824124,1412 -125561,Cc1cccc(C)c1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.40330768,5603 -125581,Cc1c(C#N)c2ccccc2n1C,0,0.3780716,6376 -125586,Cc1cc(S(N)(=O)=O)c(N)c(S(N)(=O)=O)c1,0,0.2045079,15965 -125591,CSc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.2321558,13993 -125597,O=c1[nH]cc(-c2ccccc2)c(=O)[nH]1,0,0.24609207,13023 -125601,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.20186092,16170 -125622,CCCCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.08576772,23487 -125630,Cc1cccc(C)c1N1C(=O)[C@@H]2C(c3ccccc3Cl)=NO[C@@H]2C1=O,0,0.6633213,1086 -125631,Nn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1,0,0.20953071,15556 -125637,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],0,0.7156274,691 -125638,Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2c(n1[O-])CCCC2,0,0.3924877,5928 -125646,COc1ccc(OC)c(/C=N/NC(=O)Cn2ccnc2C)c1,0,0.4111994,5354 -125654,CCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1,0,0.41621226,5187 -125660,C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.16620784,18880 -125701,COC(=O)[C@H](C)NC(=O)NCc1ccccc1,0,0.20999265,15509 -125707,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.3092073,9241 -125724,CCCCC/C(=N/O)c1c(C)[nH]c2ccccc12,0,0.5080333,3085 -125728,Cc1ccc2c(c1)C(c1ccccc1)CC(=O)O2,0,0.46329725,3983 -125742,CC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.5262567,2769 -125748,CCCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1,0,0.25800523,12206 -125752,Cc1cccc(C(=O)N/C(=C\c2ccc(C)o2)C(=O)O)c1,0,0.25237992,12552 -125763,Cc1ccc2cc(CN(C(=O)c3ccco3)c3cccc(C)c3C)c(=O)[nH]c2c1,0,0.557381,2298 -125787,O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/N1CCOCC1,0,0.24992108,12738 -125790,CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2C)c1=O,0,0.35706595,7161 -125798,COc1ccc(/C(C)=N/NC(=O)CNC(=O)Cc2ccccc2)c(OC)c1,0,0.1780594,17970 -125800,C/C(=N/NC(=O)CCc1c(C)n[nH]c1C)c1cccc([N+](=O)[O-])c1,0,0.20494358,15932 -125835,C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O,0,0.06605472,23945 -125840,COC(=O)/C=C(\C)N=Nc1c(O)[nH]c2ccccc12,0,0.45285344,4220 -125863,NC(=O)CCC(NC(=S)Nc1ccccc1)C(=O)O,0,0.22443628,14517 -125872,C=CCN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)OC(C)(C)C,0,0.22951023,14179 -125890,CCOc1ccc(C2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1,0,0.499442,3253 -125898,N#Cc1nnn(-c2ccc(Cl)cc2)c1N,0,0.29240996,10124 -125899,CNC(=O)/C(C#N)=C1\SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1C,0,0.20757793,15707 -125901,Cc1ccc2c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c(C)[nH]c2c1,0,0.1875848,17272 -125906,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.3016851,9635 -125909,CC(C)Oc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1,0,0.37852496,6365 -125914,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1,0,0.36092442,7013 -125919,CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O,0,0.31503445,8986 -125926,O=S(=O)(c1ccc(Cl)nc1)N1CCN(c2ncccn2)CC1,0,0.18271571,17609 -125944,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccc(Cl)c1,0,0.29549628,9962 -125962,CCCC(=O)c1ccc(CP(=O)(OCC)OCC)o1,0,0.244211,13159 -125965,O=C(O)/C=C/C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.13459332,21149 -125966,CC(C)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.18221183,17661 -125980,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2)o1,0,0.13785361,20919 -125993,COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc(O)cc2=O)cc1,0,0.4336185,4698 -125995,COC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-],0,0.5034057,3171 -126001,Cc1cc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C,0,0.20018774,16295 -126010,CCOCCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)N(CC)CC,0,0.42605937,4904 -126024,COc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1,0,0.28676945,10414 -126028,Cc1ccc(C)c(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.089915395,23333 -126092,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)CC1,0,0.22139446,14722 -126098,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)cc1,0,0.37104607,6650 -126106,CN(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.38966903,6020 -126110,CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC,0,0.079561695,23641 -126121,COc1ccc(Cn2nnnc2C(c2ccccc2OC)N2CCC(C(N)=O)CC2)cc1,0,0.31965056,8751 -126125,CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.09688349,23055 -126131,COC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC,0,0.09396744,23179 -126136,O=c1cc(CSc2nnc(COc3ccc(Cl)cc3)o2)c2ccccc2[nH]1,0,0.27445015,11154 -126151,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1,0,0.22316234,14610 -126152,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC,0,0.11338908,22353 -126163,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2c(C)cccc2C)cc1,0,0.256102,12330 -126181,COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1CC1CCCO1,0,0.3080119,9293 -126187,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.09215758,23251 -126188,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1,0,0.11688135,22161 -126190,COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O,0,0.23347022,13912 -126215,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1,0,0.08802071,23395 -126226,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)CC2CCCO2)cc1,0,0.20691743,15766 -126237,CCOC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.12573111,21670 -126251,CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1,0,0.44841832,4316 -126265,CCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.14274174,20557 -126308,CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.18068023,17795 -126309,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.13443838,21164 -126334,CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.17520823,18167 -126338,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1,0,0.23945318,13480 -126358,COc1ccccc1N1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1,0,0.5069295,3099 -126371,COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1,0,0.19610895,16617 -126377,COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1CC1CCCO1,0,0.4539429,4187 -126399,CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.081678286,23589 -126418,COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1,0,0.42185768,5024 -126448,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.19190677,16944 -126479,COc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)c1,0,0.33890533,7882 -126495,Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.19011901,17066 -126499,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.23681813,13674 -126505,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)cc1,0,0.16832817,18724 -126508,COCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.4048038,5562 -126513,COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.19600692,16625 -126520,COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1,0,0.18961558,17102 -126544,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1,0,0.2103888,15468 -126573,CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1,0,0.2555205,12362 -126584,CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.2296655,14169 -126621,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c(OC)c1,0,0.088021114,23394 -126624,CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1C,0,0.14904131,20125 -126628,COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1,0,0.3487013,7469 -126648,COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCC2)cc1,0,0.3428033,7723 -126667,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C,0,0.25282875,12526 -126711,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.08080318,23609 -126725,COCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21,1,0.9772932,3 -126762,CCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1,0,0.28308472,10625 -126769,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C,0,0.44515696,4406 -126785,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2C(C)C)cc1,0,0.17504185,18178 -126796,COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.3364467,7994 -126804,Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccncc1,0,0.18677302,17332 -126805,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.501206,3221 -126807,CCC/C(O)=C1/C(=N)CC(CC(C)SCC)CC1=O,0,0.26977688,11436 -126833,COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.31795824,8840 -126841,CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.17399378,18260 -126862,CCN1CCCC1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.4473865,4344 -126864,Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12,0,0.24172924,13331 -126874,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.38017407,6316 -126907,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1,0,0.45799914,4097 -126935,O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2,0,0.42258978,5005 -126953,CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2,0,0.0776369,23693 -126956,COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1OC,0,0.40136635,5658 -126963,N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.39436695,5870 -126989,COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.13931167,20815 -127003,C#CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.20691678,15767 -127005,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC,0,0.15745111,19535 -127008,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1,0,0.13205269,21305 -127012,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.33346003,8122 -127021,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.13585283,21059 -127060,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.3969128,5783 -127092,COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.34568793,7597 -127119,CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC,0,0.11107812,22451 -127126,CCOC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.18926008,17140 -127131,O=C(c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.32607535,8428 -127145,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C,0,0.07910885,23655 -127171,COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.26101226,12023 -127185,COc1cccc(NC(=O)COc2ccc(N3CC(C(=O)NCC(C)C)CC3=O)cc2)c1,0,0.08793369,23401 -127199,COc1ccc(OC)c(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.18091105,17767 -127200,CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12,0,0.44603923,4377 -127222,O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCCO)C4=O)cc2C(=O)N1CCCCO,0,0.18494226,17455 -127228,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)s1,0,0.35781434,7130 -127306,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)C(C)(C)O2,0,0.062291626,23990 -127319,Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.21943098,14872 -127330,COC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2,0,0.06473518,23963 -127356,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.20510185,15917 -127383,Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F,0,0.3145553,9012 -127398,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.10534883,22711 -127399,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.112098396,22404 -127414,CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.08766294,23413 -127441,CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.28623617,10435 -127446,CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.24798293,12891 -127451,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1,0,0.19758612,16509 -127456,Cc1cc(C)cc(N(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.19172008,16960 -127465,O=c1c2ccccc2nc(/C=C/c2ccco2)n1-c1ccccc1O,1,0.708466,740 -127494,CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1,0,0.40119442,5666 -127503,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,0,0.59789866,1761 -127511,CC(=O)C1C(c2ccc(Br)cc2)c2c(noc2C)CC1(C)O,0,0.29949576,9746 -127525,CCOC(=O)C1CCCNC1=O,0,0.17773107,17993 -127538,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(C)CCO)ccc3OCC)nc12,0,0.24867743,12839 -127543,C=CCON/C(CCC)=C1\C(=O)CC(C)(C)CC1=NC,0,0.14589126,20329 -127555,CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.22883925,14217 -127579,CC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,0,0.29769063,9847 -127585,COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.36280596,6935 -127602,N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.33656153,7990 -127604,CCOc1ccc(N=C2NC(=O)SC2CC(=O)OC)cc1,0,0.175801,18122 -127605,CCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N,0,0.46340218,3981 -127617,CN(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.12352232,21812 -127623,NNC(=O)c1ccc(Cn2cc(Cl)cn2)o1,0,0.27468792,11139 -127712,COc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.2758836,11067 -127722,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1,0,0.23518193,13790 -127727,COc1cc(OC)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,0,0.36837825,6729 -127759,COc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc3ccccc3c2=O)cc1Cl,0,0.15580931,19632 -127762,NC1=NC[C@H](Cc2ccccc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.24998695,12733 -127788,COc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl,0,0.34681854,7546 -127790,Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)nc1,0,0.76129967,429 -127797,COc1cc(CCCN2C(N)=NC[C@@H]2Cc2ccccc2)cc(OC)c1OC,0,0.26976493,11437 -127800,COC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.39639255,5793 -127801,NC1=NC[C@H](Cc2ccccc2)N1CCc1cccc(F)c1,0,0.1161144,22208 -127870,CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.16247489,19156 -127921,O=C(O)C1=C[C@@H](c2ccc(F)cc2)C[C@@H](OCCCCO)O1,0,0.05488958,24060 -127935,CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1,0,0.1361616,21036 -127940,COC(=O)c1cc(NC(=O)CN(C)Cc2ccccc2)cc(C(=O)OC)c1,0,0.2483872,12864 -127953,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1,0,0.15845717,19466 -127954,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(Cl)c(Cl)c1,0,0.16849145,18719 -127957,CCCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.1922535,16909 -127967,N#CC1=C(SCC(=O)Nc2ccc(C(=O)O)cc2)NC(=O)CC1c1ccco1,0,0.4152211,5223 -128011,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,0,0.11754866,22126 -128012,CCCCN1C(N)=NC[C@H]1Cc1ccc(O)cc1,0,0.1286118,21492 -128043,NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.29519844,9977 -128084,O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.19630282,16606 -128087,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(N)cc(N)n1,0,0.24914777,12803 -128107,CC(C)(C)c1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.18701284,17310 -128127,NC(=O)c1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.14128147,20680 -128146,C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2,1,0.29865924,9788 -128159,CC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.1530287,19839 -128171,O=C1CN(C(=O)COc2ccc(F)cc2Cl)c2ccccc2N1,0,0.20807408,15660 -128229,CSc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.16658518,18852 -128242,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.26702428,11627 -128251,Cc1cccc(C)c1NC(=S)N/N=C/c1ccccc1C(=O)O,0,0.32745665,8361 -128266,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.1081344,22578 -128271,COc1cc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc(OC)c1OC,0,0.7595254,436 -128282,O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1,0,0.44950333,4299 -128332,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.18035361,17815 -128336,CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21,0,0.16439034,19011 -128341,NC(=S)N/N=C/c1cccc(/C=N/NC(N)=S)c1,0,0.61896384,1511 -128353,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.12284291,21853 -128367,CC1CCc2c(sc(NC(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C#N)C1,0,0.3082792,9285 -128376,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.19160774,16970 -128397,Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.17703962,18043 -128429,CN(C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)c1ccc(OC(F)(F)F)cc1,0,0.44465816,4416 -128446,Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1,0,0.26710233,11617 -128450,COc1ccc(Cn2c(O)c(C=Nc3ccccc3C(=O)O)c3ccccc3c2=O)cc1,0,0.5422626,2515 -128452,Oc1ccccc1C(Nc1nccs1)c1ccc2cccnc2c1O,0,0.9439261,24 -128491,CN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21,0,0.5466702,2447 -128511,CC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1,0,0.36377916,6897 -128518,NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1,0,0.6348482,1333 -128523,NS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1,0,0.64223415,1268 -128555,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.27849746,10906 -128575,CNC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.19756313,16512 -128605,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Br)s1,0,0.5074264,3092 -128611,CC(=O)Nc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.5208121,2857 -128625,Cc1cc(-c2nnc3n2N=C(c2ccccc2)CS3)n[nH]1,0,0.4920121,3375 -128626,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)cc1,0,0.43979475,4544 -128674,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1Cl,0,0.29047495,10230 -128713,COc1ccccc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(C)(=O)=O,0,0.17099445,18517 -128806,Oc1c(/C=N/c2ccccn2)sc2ccccc12,0,0.756022,459 -128814,CCOC(=O)c1c(C)n(C)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c12,0,0.6345652,1338 -128818,COc1ccc(C2CC3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N)cc1,0,0.28785896,10364 -128823,Cc1cc(SCC(=O)Nc2ccc(O)cc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5995893,1740 -128837,CC(=O)Oc1ccc2c(=O)c(/C=N/c3cc(=O)[nH]c(=S)[nH]3)coc2c1,0,0.33052796,8235 -128859,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.17345555,18314 -128863,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.24590556,13038 -128876,O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1,0,0.55310684,2350 -128916,O=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1,0,0.17220756,18412 -128918,O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl,0,0.54572934,2461 -128941,Cc1cccc(OCC(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)c1,0,0.23700725,13658 -128952,Cc1cccc(NNC(=O)C(=O)NNc2cccc(C)c2)c1,0,0.35509068,7230 -128960,COc1cc(/C=N/Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O,0,0.8102625,255 -128976,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.1526355,19869 -128981,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(O)cc1,0,0.10274511,22822 -128994,CN(C)/C=C1/C=C(C=O)OC1=O,0,0.45079637,4262 -128995,O=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O)c1ccccc1,0,0.4757947,3704 -129000,O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.3197693,8745 -129008,COc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=S)Nc3ccccc3)C2=O)cc1,0,0.26607803,11695 -129022,O=C(CCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1,0,0.3810381,6289 -129036,Cc1cccc(OCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1,0,0.4881123,3459 -129054,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(C)cc1)C(N)=O,0,0.3213264,8675 -129068,Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21,0,0.70920175,735 -129071,COc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc([N+](=O)[O-])c1O,1,0.6514901,1186 -129084,COc1ccc2[nH]c(C(=O)O)c(NC(=O)c3ccccc3[N+](=O)[O-])c2c1,0,0.22211085,14678 -129086,NNC(=O)CS(=O)(=O)CS(=O)(=O)CC(=O)NN,0,0.22950324,14180 -129107,O=C(N/N=C\c1cc(Br)c(Br)o1)C1COc2ccccc2O1,0,0.68309295,927 -129116,O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccncc1,0,0.34076774,7789 -129125,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/CCC(=O)O)c2ccccc2)cc1,0,0.27853975,10902 -129134,Cc1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1C,0,0.36255202,6947 -129150,Cc1ccc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2c1,0,0.56925356,2131 -129191,CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1,0,0.44443592,4424 -129208,COc1ccc(N=C2NC(=O)/C(=C/c3ccco3)S2)cc1,1,0.73839414,560 -129223,S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccco1,0,0.2547455,12401 -129233,O=C(Cc1ccc(Br)cc1)Nc1ncc([N+](=O)[O-])s1,0,0.49520883,3313 -129262,Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1,0,0.8539681,143 -129274,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cccc(Cl)c1,0,0.24590729,13037 -129275,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2,0,0.4907971,3405 -129278,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,0,0.5038433,3158 -129281,N=C1SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1,0,0.17866635,17930 -129288,COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.51235205,2994 -129299,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1,0,0.13674273,20996 -129310,CCOC(=O)c1nn(-c2ccc(Cl)cc2)cc1O,0,0.39892375,5728 -129316,Cn1ccnc1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1675889,18780 -129339,CCC(C)SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.19173725,16959 -129359,O=C(CSc1nnnn1-c1ccccc1)c1ccc(O)cc1O,0,0.35725927,7150 -129375,Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.22335558,14596 -129380,Cc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.0776005,23695 -129387,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1,0,0.19987322,16320 -129392,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1,0,0.60529757,1675 -129415,N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.114801675,22269 -129420,CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O,0,0.19762745,16506 -129425,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.3483608,7477 -129433,Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.30167964,9636 -129435,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.10059866,22909 -129438,COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.34134838,7770 -129449,O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19994076,16314 -129450,O=C(N=Nc1c(O)[nH]c2ccc(F)cc12)C1COc2ccccc2O1,0,0.535679,2602 -129458,O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.21678163,15042 -129461,O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.20746966,15719 -129480,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1,0,0.13759445,20939 -129486,Cc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.12137178,21928 -129487,CCCCCCOc1ccc(C(=O)O)cc1,0,0.16333166,19090 -129489,CCCOc1ccc(C(=O)O)cc1,0,0.15830535,19479 -129527,O=C(O)CCn1cc(/C=C/C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1,0,0.7278778,625 -129542,COC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.14655554,20287 -129562,CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.16260804,19139 -129564,COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1,0,0.3150084,8989 -129568,COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4482308,4323 -129578,CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)CC1,0,0.5467005,2446 -129594,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24134089,13353 -129597,Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(Br)s3)sc2c1,0,0.28391346,10576 -129618,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2=O)CC1,0,0.292825,10103 -129619,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.36110663,7005 -129634,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,0,0.23632875,13701 -129659,O=C(c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccn2)CC1,0,0.42617843,4899 -129665,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccccc2)s1,0,0.34820643,7489 -129694,COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.14183968,20628 -129706,COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1OC,0,0.6717658,1028 -129708,CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21,0,0.47433925,3734 -129729,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(Br)c1,0,0.19456494,16728 -129731,COC(=O)C(C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4,0,0.30580044,9411 -129762,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21990606,14839 -129790,Cn1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.18235558,17645 -129791,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.22769718,14306 -129806,O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1,0,0.24208188,13303 -129821,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.25241932,12548 -129822,O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1,0,0.20442373,15977 -129862,Cn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.14833546,20175 -129868,COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1,0,0.49367997,3345 -129878,CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.32000026,8739 -129880,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1,0,0.17464766,18204 -129884,COc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1OC,0,0.25467354,12404 -129892,COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC,1,0.44102252,4510 -129899,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.35510612,7229 -129934,COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1OC,0,0.55650634,2309 -129943,COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.15008299,20047 -130003,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.25185603,12585 -130009,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.31481543,9000 -130025,C#CC(C)OC(=O)C(C)NC(=O)c1ccccc1,0,0.23769237,13612 -130033,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.27124158,11348 -130038,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.33061993,8232 -130042,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.3431532,7702 -130056,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.3980666,5753 -130068,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.21668062,15048 -130070,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.13574736,21073 -130076,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.26877514,11503 -130101,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(OC)c1C2=O,0,0.41546792,5211 -130121,CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.27106965,11359 -130131,CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.168931,18688 -130135,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.25030562,12709 -130139,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.2104972,15457 -130143,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C)[C@H]1CCCO,0,0.16040629,19318 -130174,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.06887245,23886 -130180,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.09270228,23224 -130200,N#CC1=C(Nc2ccccc2Cl)SC(c2ccccc2O)NC1=O,0,0.777877,368 -130203,COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(C)(C)O,0,0.30254897,9581 -130210,CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1,0,0.65487146,1153 -130223,C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3,0,0.6821122,933 -130257,COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC,0,0.62699026,1425 -130260,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(O)C(=O)C3=CO2)cc1,0,0.69508934,836 -130319,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O,0,0.109727435,22507 -130341,C=CCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.35204297,7348 -130397,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.2846113,10530 -130403,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.32412717,8532 -130407,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1,0,0.22971852,14164 -130408,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.23997414,13442 -130411,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.6024733,1713 -130418,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.36467472,6865 -130430,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1,0,0.28506064,10503 -130501,O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1ccccc1,0,0.5511692,2382 -130513,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5ccc(Cl)cc5)cnc4c3cc2CO1,0,0.49999452,3243 -130532,Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1Cl,0,0.23758093,13618 -130539,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCCCC4)cc1,0,0.21995278,14837 -130580,O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccccc1,0,0.5446147,2480 -130624,Cc1cc(C)c2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.41423434,5263 -130631,C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1cccc(O)c1,0,0.37953502,6335 -130638,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,0,0.5830236,1954 -130655,Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)[nH]1,1,0.89800435,59 -130658,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2cscn2)c(O)c1,0,0.8211176,219 -130659,Cc1c(NC(=S)N/N=C/c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.50343525,3169 -130661,NNC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,1,0.66757745,1056 -130698,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21,0,0.10029917,22931 -130702,O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1,0,0.39060935,5992 -130703,O=C(OCc1cc2ccccc2[nH]c1=O)c1cccc([N+](=O)[O-])c1,0,0.32423705,8526 -130704,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.35185155,7353 -130725,CC(C)OCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.27757826,10967 -130734,Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccc(F)cc1,0,0.5046406,3144 -130753,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.2806414,10794 -130761,COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(N)=O)cc1,0,0.1565195,19584 -130771,CC(=O)C1=C(O)C(=O)N(c2cccnc2)C1c1cccc([N+](=O)[O-])c1,0,0.094066955,23176 -130773,NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3,0,0.42496932,4932 -130784,Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)o1,1,0.73602813,573 -130816,O=c1oc2ccccc2c(Nc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.6910979,869 -130849,CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1,0,0.31398168,9038 -130851,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.15790753,19508 -130890,COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.21610214,15089 -130893,COC(=O)c1ccc(Cn2c(O)c(N=NC(N)=S)c3ccccc32)o1,1,0.3050833,9448 -130942,Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12,0,0.62355524,1457 -130962,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccccc1)C2=O,0,0.41697288,5160 -130986,COc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.5507416,2389 -130998,O=C(Nc1cccnc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.4802145,3618 -131013,O=c1[nH]c2c(Br)cnc([N+](=O)[O-])c2[nH]1,0,0.5137501,2964 -131021,Cc1c(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.30826095,9286 -131027,CCCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1,0,0.1392744,20818 -131040,Nc1c(C(=O)O)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12,0,0.7875424,329 -131049,O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12,0,0.24634764,13006 -131056,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1,0,0.2127987,15308 -131066,O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/C=C/c1ccco1,1,0.82388663,209 -131079,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)s1,0,0.36341015,6914 -131097,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1,0,0.16977967,18617 -131110,CCCCCCCCN=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.08025881,23615 -131129,N#C/C(=C/Nc1cccnc1Cl)C(N)=S,0,0.6572181,1133 -131147,Cn1c(=O)c2cc3ccccc3nc2n(C)c1=O,0,0.2643911,11798 -131173,Cc1ccc(NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1,0,0.3942215,5876 -131194,COc1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.18813622,17230 -131197,CCc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.74639547,511 -131212,Cc1ccc(NNC(=O)c2cc(C)on2)c(C)c1,0,0.39313826,5905 -131213,Cc1cccc(NNC(=O)C2CCC2)c1,0,0.14558393,20358 -131239,O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1,0,0.3524392,7335 -131241,Cc1noc(C)c1C(=O)NNc1cc(Cl)ccc1Cl,0,0.3955342,5825 -131265,CN(CCc1ccccn1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.2702196,11403 -131268,CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1O,0,0.5321888,2671 -131270,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1,0,0.19686362,16563 -131274,COC(=O)c1ccc(OC)c(OC)c1Cl,0,0.23543237,13771 -131309,FC(F)(F)Oc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1,0,0.42097503,5055 -131364,CC1=NCCN1CCNC(=O)Nc1ccc(C(C)(C)C)cc1,0,0.23826626,13565 -131450,O=C(Nc1ccccc1)Oc1ccccc1N1CCOCC1,0,0.20334038,16068 -131454,CC(C)(C)c1ccc(NNC(=O)C2CCC2)cc1,0,0.14861953,20157 -131468,COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc(C)cc1,0,0.5779427,2019 -131494,Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1,0,0.27962354,10855 -131511,Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1C,0,0.14569816,20349 -131530,Cc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)cc1,0,0.45728177,4109 -131536,COc1ccc(CNC(=O)/C=C/C(=O)O)cc1,0,0.18738016,17281 -131538,CCN(CC)C(=O)c1cccc2c1-c1ccccc1C2=O,0,0.513968,2955 -131549,Cc1cc(OCC(=O)c2cccc(C(F)(F)F)c2)n2cnnc2n1,0,0.23618415,13711 -131621,O=C(NNc1ccccc1C(F)(F)F)c1sccc1Br,0,0.336031,8008 -131633,COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc1,0,0.24411131,13165 -131641,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1,0,0.6883002,888 -131646,Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1,0,0.33492273,8055 -131649,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Cl)c1,0,0.4125411,5304 -131665,Cc1nc(C)c(Oc2cccc(C(F)(F)F)c2)c(=O)[nH]1,0,0.4071918,5488 -131668,COc1ccc(OCC(O)CNC(=O)c2ccccc2)cc1,0,0.19981019,16324 -131675,N#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1,0,0.18727311,17289 -131702,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C)O1,0,0.23467898,13832 -131725,COC(=O)c1ccc(C(=O)NN)cc1,0,0.2806356,10795 -131729,CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1O,1,0.5073438,3094 -131736,CC(=O)Nc1ccc(CC#N)cc1,0,0.28123054,10752 -131751,CC(C)(C)C(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1,0,0.21096139,15429 -131768,COc1ccc(C2c3ccsc3CCN2C(C)=O)cc1,0,0.30872676,9259 -131779,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(F)c2)cc1,0,0.43386778,4689 -131780,Cc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.41068554,5374 -131802,CC(C)C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1,0,0.21947582,14865 -131828,Cc1cc(C)n(-c2ccc(NN=C(C#N)C#N)cc2)n1,0,0.18430488,17505 -131833,COC(=O)c1ccc(C(=O)O)nc1,0,0.104442015,22759 -131837,NNC(=S)NC1CCCCCCCCCCC1,0,0.42324305,4981 -131867,O=c1oc(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(C(F)(F)F)cn1,0,0.23777403,13602 -131890,Clc1cccc(N=NN2CCOCC2)c1Cl,0,0.30701116,9344 -131897,CCOC(=O)/C(C#N)=C/Nc1ccccc1OC(F)(F)F,0,0.41606185,5192 -131916,Nc1nnc(SCc2c(F)cccc2Cl)s1,0,0.11911438,22047 -131937,Cc1cc(C)c2c(=O)c(C#N)coc2c1,0,0.49330917,3351 -131952,CCOC(=O)Cc1csc(N/N=C/c2ccc(Cl)cc2)n1,0,0.5965869,1781 -131979,CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1,0,0.25236356,12553 -131985,CSc1nc(N)nc(N(C)C)n1,0,0.2911288,10195 -132017,N#CC(C#N)=C(N)Nc1cccc(Cl)c1,0,0.34413254,7655 -132024,C/C(=N/OC(=O)c1ccccc1)c1oc(C)nc1C,0,0.15452144,19718 -132027,CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1,0,0.13578708,21068 -132030,COc1ccc(C2c3ccsc3CCN2C(=O)C(C)(C)C)cc1,0,0.30928418,9238 -132045,Cc1ccccc1C(=O)NNc1ccc(-c2csnn2)cc1,0,0.41561157,5209 -132075,CN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.36829337,6736 -132093,CN(C)C(=S)c1ccccc1,0,0.36432543,6878 -132104,Cc1ccc2ncnc(Oc3ncccc3NC(=O)C(C)(C)C)c2c1,0,0.43528324,4657 -132122,O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1ccccc1,0,0.4737881,3742 -132123,Cc1cccc(Oc2nccc(C(F)(F)F)c2C(=O)Nc2ccc(F)cc2F)c1,0,0.5282208,2732 -132153,COCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1,0,0.41105253,5361 -132192,CN(C)NC(=S)Nc1cccc(C(F)(F)F)c1,0,0.30949646,9223 -132199,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccccc1,0,0.31354636,9057 -132227,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NN,0,0.25980458,12101 -132250,CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1,0,0.68529665,913 -132261,COc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1,0,0.4700341,3817 -132271,C=CCCOc1ccccc1C(N)=O,0,0.32946038,8276 -132281,CNNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.43329632,4705 -132283,OCCCNC(=S)Nc1ccc(Br)cc1Cl,0,0.4756393,3709 -132307,C/C(=N\O)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.5491418,2412 -132328,Cc1ccc(-c2nn[nH]n2)cc1Cl,0,0.16678873,18844 -132330,Cc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1,0,0.22271882,14635 -132337,COCc1cc(OC(=O)N(C)C)nc(-c2ccccc2)n1,0,0.08432247,23517 -132348,Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1,0,0.5892175,1882 -132358,FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2Cl)c1,0,0.7486984,501 -132361,COc1cc(C2OC(=O)c3ccccc3S2)cc(OC)c1OC,0,0.71285826,715 -132367,COC(=O)c1ccccc1NC(=S)N(C)C,0,0.28320956,10620 -132369,Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.16061078,19304 -132376,CCOC(=O)C(c1ccccc1)C(Nc1ccc(F)cc1)c1ccccn1,0,0.28123343,10751 -132400,Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1,0,0.48835668,3450 -132402,CCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.15012237,20044 -132405,Cc1cc(Nc2ccccc2C(=O)O)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.08528735,23498 -132419,Clc1ccc(N=NN2CCOCC2)cc1,0,0.32165852,8654 -132421,Cc1nc(Sc2ccc(Br)cc2)c(C#N)c(C)c1[N+](=O)[O-],0,0.64265347,1264 -132424,COc1ccc(/C(C)=N\O)cc1OC,0,0.2797356,10843 -132527,COC(=O)c1sccc1N/C=C(\C#N)S(=O)(=O)C(C)(C)C,0,0.41254663,5302 -132541,Cc1cccn(Cc2c(F)cccc2Cl)c1=O,0,0.35735098,7148 -132564,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.13283256,21260 -132566,COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)n1C,0,0.15606523,19614 -132589,Cc1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1,0,0.8009951,281 -132590,N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1,0,0.36442426,6876 -132592,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.27737775,10978 -132635,O=C(NNc1ccc(Cl)cc1)c1cccs1,0,0.34995484,7421 -132654,N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.61660224,1541 -132678,O=C(NCc1ccc2c(c1)OCO2)c1sccc1Br,0,0.21775353,14976 -132681,COc1cc2c(c(OC)c1OC)C(=O)CC2,0,0.38897166,6041 -132694,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1Cl,0,0.4452666,4399 -132700,CN(C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O,0,0.31633407,8911 -132707,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(F)cc1,0,0.15447064,19726 -132711,CC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1C,0,0.4610294,4031 -132713,CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl,0,0.5941985,1814 -132722,CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1,0,0.3129079,9083 -132742,N/C(CS(=O)(=O)c1ccc(F)cc1)=N\O,0,0.33999014,7827 -132797,O=C(c1ccc(C(F)(F)F)cc1)n1ccc(-c2cccs2)n1,0,0.29045892,10231 -132819,Cc1ccc(OCC(O)CNCc2ccccc2)cc1C,0,0.363144,6922 -132850,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1F,0,0.36162537,6988 -132865,Cc1noc(C)c1C(=O)NNc1ccc(C(C)C)cc1,0,0.33927774,7859 -132868,CCOC(=O)NC(=O)c1cn(Nc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.15043652,20025 -132893,Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccnc2)c1,0,0.34414762,7652 -132894,Cc1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1,0,0.48158666,3596 -132926,Cc1csc2c(N3CCC(C(=O)O)CC3)ncnc12,0,0.18634091,17362 -132933,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.15110393,19988 -132943,Cc1onc(-c2c(F)cccc2Cl)c1C(O)c1ccc(F)cc1,0,0.41564986,5205 -132957,N#Cc1c(F)cccc1N1CCC(C#N)CC1,0,0.2496123,12764 -132963,CCNC(=O)NC(=O)c1csc([N+](=O)[O-])c1,0,0.40443406,5576 -132983,Cc1ccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl,0,0.503516,3168 -132987,COC(=O)c1cccc(NC(=O)NC(=O)c2ccc(Cl)cc2)c1,1,0.2952161,9976 -133012,CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O,0,0.14973257,20086 -133031,Oc1ccc(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1,0,0.25219238,12561 -133039,CC1SCC(NC(=O)c2ccccc2Cl)CS1,0,0.26298895,11897 -133053,Cc1nn(C)c2ncc(C(N)=O)c(Oc3ccc(Cl)cc3)c12,0,0.68371856,924 -133065,C=CCN(c1ccccc1C(=O)NCC(=O)OCC)S(=O)(=O)c1ccc(C)cc1,0,0.23991953,13446 -133103,CN(C(=O)C(Cl)Cl)C1CC2C=CC1C2,0,0.17758337,18014 -133123,CNc1nnc(-c2ccco2)s1,0,0.2484696,12857 -133154,O=C(Nc1ccccc1F)NC1CCCc2ccccc21,0,0.2231792,14608 -133164,CCOC(=O)c1c[nH]c(=S)n1C,0,0.2006559,16259 -133171,FC(F)(F)Oc1ccc(-c2cn3cccnc3n2)cc1,0,0.37504682,6469 -133196,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1cccnc1,0,0.30778527,9306 -133201,CN(NC(=O)c1ccccc1F)c1ncccc1[N+](=O)[O-],0,0.44095063,4514 -133221,CCc1ccnc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1,0,0.29366827,10060 -133256,COc1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1,0,0.33887583,7884 -133257,CS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N,0,0.4882498,3455 -133267,COCCCNC(=S)Nc1cc(C)c(C)cc1C,0,0.40152073,5655 -133279,Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccc(F)cc2)c1Cl,0,0.5894485,1877 -133282,COc1ccc(Cl)cc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1,0,0.15816557,19490 -133302,O=C1CSC(=Nc2ccc(Cl)cc2)N1Cc1ccco1,0,0.3033267,9545 -133304,Cc1c(Cl)cccc1NC(=S)NCc1ccco1,0,0.36170882,6983 -133313,Cc1cc(C)c(-n2nnnc2SCC(=O)c2cc3ccccc3o2)c(C)c1,0,0.48660812,3490 -133327,CC(C)(C)NC(=S)N/N=C/c1cccnc1,0,0.42798924,4849 -133329,CCCCNC(=O)c1cc2cc(CC)ccc2[nH]1,0,0.3157448,8944 -133337,CC(C)(C)c1ccc(-c2noc(C(=O)NN)n2)cc1,0,0.25981635,12099 -133341,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1Cl,0,0.20390359,16023 -133351,CCOC(=O)c1cc(-c2csc(-c3cccc(Cl)c3)n2)on1,0,0.5652208,2184 -133367,COc1cscc1C(N)=O,0,0.39608422,5804 -133378,CCS(=O)(=O)c1ccc(O)c(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.26841226,11528 -133413,COc1ccc(N=C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.51449895,2941 -133432,CCOc1c(N2CC(C)OC(C)C2)c(=O)c1=O,0,0.21495952,15161 -133450,COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.61593056,1550 -133498,Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1,0,0.29345733,10073 -133519,COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC,0,0.4361085,4632 -133555,Cc1ccc(C(=O)Nc2nn(C)c3cccc(F)c23)cc1,0,0.35042793,7405 -133562,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCC(=O)c1ccccc1,0,0.35860676,7100 -133582,Cc1cccc(-c2noc(-c3ccno3)n2)c1,0,0.21815282,14957 -133585,Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2N)cc1C,0,0.7111939,725 -133594,CNC(=O)Cc1csc2ccc(C)cc12,0,0.23491779,13808 -133611,COC(=O)/C(C(=N)c1ccccc1)=C(\C)O,0,0.28048083,10804 -133617,CCC(C)c1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,0,0.5640888,2203 -133658,C=CCn1c(SC)nnc1-c1ccc2ncccc2c1,0,0.25881308,12165 -133665,Cc1nc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)no2)cs1,0,0.43438444,4681 -133670,COC(OC)c1ccnc(SCc2ccccc2Cl)n1,0,0.20102882,16232 -133672,Cc1ccc(C(=O)NNC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1,0,0.34066868,7794 -133690,COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)n1C,0,0.18809043,17235 -133695,Cc1cc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)no1,0,0.33492762,8054 -133699,CSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1,0,0.18263365,17617 -133723,Cc1nc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cs1,0,0.26359344,11855 -133725,Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12,0,0.44715184,4350 -133726,CSc1nnc(SCC#N)s1,0,0.2363508,13699 -133741,COC(=O)c1sccc1NC(=S)OC,0,0.25699666,12261 -133747,OC(CNCc1ccc2c(c1)OCO2)COc1ccc(F)cc1,0,0.2291233,14202 -133759,O=C1OCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc21,0,0.43234652,4726 -133773,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC)cc2)cc1,0,0.6176844,1528 -133805,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.3953217,5831 -133809,CN(C)c1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)cc1,0,0.6657832,1063 -133838,CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccccc2F)S1,0,0.20279455,16114 -133843,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1,0,0.29948127,9749 -133886,COc1ccccc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.5736588,2068 -133902,Cc1cccc(C)c1NC(=S)NCc1ccncc1,0,0.34316662,7701 -133920,CSC(=CC(=O)c1ccc(F)cc1)SC,0,0.48887956,3439 -133926,CN(C)/C=C/C(=O)c1c(F)cccc1F,0,0.42607877,4902 -133961,O=C1c2ccccc2CC1Sc1nnnn1-c1ccc(O)cc1,0,0.684925,916 -133994,COc1cc(NC(=S)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.57769233,2023 -134014,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1,0,0.39727238,5769 -134019,FC(F)(F)c1cccnc1-n1cncn1,0,0.2616483,11983 -134050,Cc1nn(-c2ccccc2)cc1/C=N/NC(=O)c1cccs1,0,0.6619401,1097 -134090,COC(=O)c1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)ccc1N1CCOCC1,0,0.7121967,721 -134093,Clc1ccccc1OCc1nn[nH]n1,0,0.24666108,12980 -134104,CN(NC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cn1,0,0.4862888,3497 -134109,CC(=O)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,0,0.570938,2106 -134125,Cc1ccc(-n2ncc(C#N)c2N)cc1,0,0.26638716,11668 -134127,CC(=O)NNC(=S)Nc1cccc(F)c1,0,0.38123736,6284 -134157,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccccc1,0,0.51943606,2878 -134174,Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12,0,0.44699425,4353 -134180,Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(C)(=O)=O,0,0.28120527,10754 -134192,Clc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.620458,1493 -134213,CC(C)(C)C(=O)Nc1ccc(-c2cc3cc(Cl)ccc3o2)cc1,0,0.60596067,1665 -134223,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1cccc(Cl)c1,0,0.23866437,13535 -134224,Cc1ccc2cc([N+](=O)[O-])ccc2n1,0,0.4570753,4113 -134239,CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccccc1,0,0.3209872,8690 -134294,CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.5079624,3087 -134305,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(C)cc1,0,0.23529918,13780 -134307,Clc1cccc(Cl)c1-c1noc(CN2CCOCC2)n1,0,0.09320301,23208 -134339,Cc1nc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cs1,0,0.3222371,8626 -134344,CCOC(=O)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.21055764,15454 -134373,Cc1cc(C(=O)NNc2ccc(F)cc2F)no1,0,0.36492252,6852 -134375,Cc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1,0,0.73454434,586 -134435,CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O,0,0.51781297,2893 -134443,CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N,0,0.28064716,10792 -134445,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.16733426,18803 -134488,Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.57601005,2043 -134496,CNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1,0,0.24690095,12963 -134516,Cc1cc(/C(N)=N/OC(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.23600423,13727 -134519,CC(=O)/C(=C\N(C)C)Sc1ccc(C)cc1,0,0.43713117,4610 -134530,COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O,0,0.7839098,349 -134540,COc1cccc(C(c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1,0,0.28164142,10728 -134546,FC(F)(F)Oc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.38229042,6248 -134599,O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1,0,0.57265145,2086 -134600,COc1ccc(O)c(C(=O)C2c3ccccc3C(=O)N2c2ccc(C)cc2)c1,0,0.53966695,2545 -134606,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12,0,0.68336624,925 -134612,Cn1nc(-c2ccc(S(N)(=O)=O)s2)cc1C(F)(F)F,0,0.33225742,8162 -134614,O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(Cl)cc1,0,0.41535592,5219 -134632,NC(=S)Nc1c(Cl)cccc1Cl,0,0.34806895,7495 -134640,O=C1CCS/C(=N\N=C\c2ccc(Cl)cc2Cl)N1,0,0.6229015,1466 -134645,Cc1cc(=O)[nH]n(CCO)c1=O,0,0.19225347,16910 -134662,CC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1,0,0.12799068,21522 -134665,Fc1ccccc1-c1nc(-c2cnccc2C(F)(F)F)no1,0,0.37429243,6499 -134674,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)no1,0,0.18476558,17471 -134710,CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1,0,0.40570953,5531 -134735,CC1CCN(C(=O)CC#N)CC1,0,0.22062966,14774 -134742,COc1ccc(OCC(O)CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.20404622,16009 -134755,COc1ccc(OC(=O)NCCc2ccccc2)cc1,0,0.20448443,15968 -134773,Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2Cl)n1,0,0.8547928,139 -134775,O=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1,0,0.1805874,17801 -134787,COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C,0,0.5071977,3096 -134800,CCOc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1,0,0.3188263,8796 -134803,O=C(NNC(=O)c1cnccc1C(F)(F)F)c1ccc(Cl)cc1,0,0.29564184,9951 -134812,O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.113572836,22339 -134820,CCCCCCCSc1nnc(N)s1,0,0.14518453,20386 -134821,Cc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,0,0.4739725,3740 -134844,Cc1ccccc1/C=N/N=C1/NC(=O)CCS1,0,0.5686252,2139 -134849,COC(=O)c1ccc(OC)c(OC2CCCC2)c1,0,0.19753075,16517 -134870,COC(=O)c1cc(C)cc(=O)o1,0,0.21163008,15381 -134920,Cc1cc(NC(=O)/C=C\C(=O)O)c([N+](=O)[O-])cc1C,0,0.4627363,3993 -134921,O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.29844812,9802 -134925,CCOC(=O)c1c(SC)[nH]c2c(Cl)cccc2c1=O,0,0.37056088,6664 -134932,Cc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1,0,0.26054925,12049 -134935,COc1ccc(/C=N/NC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1,0,0.46267515,3994 -134966,CCC(C)Sc1cc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)cn1,0,0.4423219,4482 -134971,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)cn1,0,0.42825818,4843 -134973,CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.49545774,3307 -134974,Cc1nc(-c2noc(-c3cccc(Cl)c3)n2)c(C(F)(F)F)o1,0,0.4077067,5476 -134988,CN(NC1OC(=O)c2ccccc21)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5886403,1891 -134990,COc1cccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)c1,0,0.43560892,4647 -134992,CN(NC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.37188396,6613 -134993,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc1C(F)(F)F,0,0.6194333,1506 -134995,N#CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.26871645,11507 -134996,COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1ccccc1,0,0.27683246,11019 -134997,Cc1cccc(C)c1-n1nnnc1-c1cnccc1C(F)(F)F,0,0.47866794,3643 -135016,COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.27036488,11392 -135020,CN(C)C(=O)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,0,0.17239974,18400 -135025,CN(C(=O)Nc1cnccc1C(F)(F)F)C1CCCCC1,0,0.2546346,12411 -135036,CSC1=N/C(=C\c2cccc(Cl)c2)C(=O)N1N(C)C,0,0.51332617,2974 -135053,COc1ccc(N=C2SCC(c3ccc([N+](=O)[O-])cc3)=NN2CCO)cc1,0,0.51248246,2988 -135084,Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1ccc(F)cc1,0,0.35394785,7278 -135086,O=C(NNC(=O)c1ccccc1Cl)c1cc2cc(OC(F)(F)F)ccc2[nH]1,0,0.53464824,2624 -135110,CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2O1,0,0.44657895,4363 -135117,COc1ccc(NC(=O)Nc2c(C)noc2-c2ccccc2)cc1,0,0.4505192,4269 -135124,COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S,0,0.56529695,2183 -135130,Cc1ccccc1S(=O)(=O)NCc1ccc(N2CCN(C)CC2)cc1,0,0.25037336,12701 -135131,O=S(=O)(Nc1ccccn1)c1ccc(C(F)(F)F)cc1Cl,1,0.2896878,10269 -135139,COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,0,0.2530557,12510 -135183,COC(=O)NC(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F,0,0.15713568,19551 -135190,CC(C)(CC(=O)O)CC(=O)Nc1ccccc1Oc1ccccc1,0,0.16031148,19324 -135198,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.43997586,4539 -135235,O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1F,0,0.14746627,20232 -135244,Cn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1,0,0.29075527,10217 -135257,O=C(O)/C=C/C(=O)Nc1cc(F)ccc1F,0,0.26447213,11793 -135299,CCCCCCN=C(C)c1ccccc1O,0,0.38234332,6245 -135342,Cc1cc(-c2nc(C)c(C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)s2)no1,0,0.34989026,7425 -135343,CCOC(=O)c1cnc(COc2ccc(OC)cc2)[nH]c1=O,0,0.30582875,9408 -135345,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.48536423,3513 -135358,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F,0,0.30243084,9589 -135359,Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CC2C=CC1C2,1,0.6173205,1531 -135391,CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O,0,0.121576935,21921 -135400,COC(OC)c1nc(SCC(=O)Nc2cccc(Cl)c2)ncc1C(=O)O,0,0.09144357,23281 -135406,O=S(=O)(Nc1cccc(CO)c1)c1cccs1,0,0.20844175,15634 -135408,N/C(=N\OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1cccc(C(F)(F)F)c1,0,0.36490795,6853 -135426,CN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21023086,15486 -135442,CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1,0,0.22094467,14755 -135446,CC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1,0,0.18485843,17461 -135453,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.45602474,4138 -135463,Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)cc1,0,0.2141161,15219 -135466,Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)O)c1,0,0.103202745,22804 -135498,Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C,0,0.23367721,13897 -135518,Cc1ccc(S(=O)(=O)/N=S(/c2ccccc2)C(C)C)cc1,0,0.2681262,11548 -135563,Cc1cc(C)cc(NC(=O)Nc2ccc3ccccc3n2)c1,0,0.55688006,2302 -135567,O=C(Nc1ccccc1C(=O)Nc1nncs1)c1ccccc1,0,0.3565927,7172 -135572,O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(Cl)cc1,0,0.55031145,2393 -135575,COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1,0,0.32137036,8671 -135590,Cc1c(C)c(C)c2[nH]c(=S)[nH]c2c1C,0,0.49388814,3340 -135630,CSc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12,0,0.7244374,636 -135631,CC(=O)Nc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.34302205,7709 -135637,NNC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1,0,0.3473948,7525 -135639,CC(C)(C)c1ccc(-c2nc(N)nc(N)n2)cc1,0,0.36929402,6703 -135643,O=C(O)/C=C/C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1,0,0.26162696,11984 -135647,O=C(O)/C=C/C(=O)Nc1ccc(Cc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.22854747,14245 -135672,O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)C23)=C(O)c2ccccc21,0,0.5892051,1883 -135704,NC(=S)NNC(=O)c1cccc(Cl)c1,0,0.34506786,7626 -135709,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.58986676,1874 -135710,Nc1ncnc(Nc2cccc(F)c2)n1,0,0.24264449,13262 -135722,C/C(=N\O)c1ccc(Cl)c(Cl)c1,0,0.33539647,8029 -135730,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O,0,0.12634061,21636 -135734,CC(C)c1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.39963412,5714 -135753,O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl,0,0.6878627,890 -135767,CNC(=S)NNC(=O)c1ccc(N(C)C)cc1,0,0.37303436,6548 -135794,CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.07718507,23710 -135802,Nc1ccc([N+](=O)[O-])cc1C(=O)NNC(=O)c1ccco1,0,0.36863858,6721 -135807,O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2cnco2)cc1,0,0.51364374,2965 -135819,COC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC,0,0.1518174,19935 -135840,COC(C[C@@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC,0,0.16772643,18768 -135845,COC(C[C@@H]1O[C@@H]1[C@H](O)COCc1ccccc1)OC,0,0.16772643,18769 -135862,COc1cccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)c1O,0,0.823309,212 -135894,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCC2CC2)N(C)C31,0,0.18932104,17133 -135906,C=CCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.45685345,4121 -135915,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)o1,0,0.2248951,14478 -135916,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.17567305,18128 -135919,CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.19626458,16607 -135931,c1ccc(-c2nnc(C3CC(c4cccnc4)=NO3)o2)cc1,0,0.39194384,5945 -135932,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2F)=NO1,0,0.57776576,2022 -135968,CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21,0,0.41375443,5272 -135974,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc(F)c2)=NO1,0,0.5422766,2514 -136005,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.08294985,23565 -136017,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.08213831,23584 -136021,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.09432679,23168 -136074,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.06995113,23861 -136084,COc1cc(OC)c2c(c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1)OC(=O)CC2c1ccc(N(C)C)cc1,0,0.40488312,5559 -136091,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc(N(C)C)cc1,0,0.6789674,960 -136098,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.4882931,3453 -136123,COc1cc(O)c(C(CCN2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.47894913,3639 -136148,COc1cc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC,0,0.4971714,3282 -136156,COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.41464606,5247 -136167,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.20958522,15549 -136177,CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(OC)c(Cl)c1,0,0.2191883,14890 -136184,O=c1ccn(Cc2ccccc2)c2ccccc12,0,0.47513855,3721 -136198,COc1ccc(-c2c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1OC,0,0.43742603,4603 -136208,CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1,0,0.22010066,14817 -136218,COc1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.40928635,5412 -136236,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1C,0,0.32842568,8315 -136257,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CC(C)C)CCC1=O,0,0.16540776,18944 -136258,O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1,0,0.32507846,8480 -136265,CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(O)cc(OC)cc1OC,0,0.39305174,5907 -136292,CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.1993305,16363 -136296,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.21618485,15083 -136308,COc1cc(O)c(C(CCN2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.38224548,6251 -136313,COc1ccc(C(CCN2CCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.37641674,6425 -136332,CC(=O)c1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.31426775,9023 -136337,COc1ccc(/C=C/c2ccccc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.32761386,8353 -136352,COc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.21025646,15481 -136362,Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.34284303,7721 -136368,C=CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br,0,0.25464675,12409 -136371,C=C1CN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.10175607,22855 -136386,Cc1cccc(CN2C[C@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1,0,0.1400854,20759 -136401,COc1ccccc1-c1cc(=O)c2c(O)ccc([N+](=O)[O-])c2o1,0,0.5934013,1831 -136404,O=S(=O)(NC1CCCC1)c1ccccc1Br,0,0.16128555,19259 -136418,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)c1ccco1,0,0.14371458,20495 -136431,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1cccc(F)c1,0,0.13643076,21018 -136467,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1,0,0.4740038,3739 -136470,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C,0,0.20007487,16304 -136473,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OCc1ccccc1,0,0.13165931,21321 -136490,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.28212276,10701 -136495,Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1,0,0.37366375,6526 -136499,CCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O1,0,0.41356093,5276 -136532,C=C(C)[C@@H]1CC=C(C(=O)O)CC1,0,0.12583013,21663 -136569,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1,0,0.17515136,18171 -136591,NC(=O)c1ccccc1O,0,0.46119493,4027 -136605,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0,0.44883376,4309 -136616,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.29161957,10170 -136631,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,0,0.29465416,10012 -136633,CC(=O)N[C@@H]1C(O)OC(CO)C(O)C1O,0,0.30688205,9353 -136635,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0,0.11153301,22436 -136642,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCOC6CC(=O)N2C1C6[C@@H]5C[C@@H]43,0,0.5282862,2730 -136669,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,0,0.28296724,10636 -136684,COc1ccc2cc(C(C)CO)ccc2c1,0,0.28704655,10403 -136707,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,0,0.16890933,18690 -136713,OCCN1CC(O)C(O)C(O)C1CO,0,0.20445378,15975 -136717,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0,0.08831578,23383 -136741,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0,0.18857545,17203 -136774,CC([C@H](O)c1ccccc1)N(C)C,0,0.2345278,13840 -136795,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,0,0.16813411,18737 -136799,CC(=O)N[C@@H](CS)C(=O)O,0,0.13693856,20980 -136839,Cc1ncsc1CCCl,0,0.70652133,751 -136846,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1,0.60091484,1727 -136867,OB(O)O,0,0.31283575,9086 -136872,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,0,0.41675368,5169 -136877,c1ccc2ccccc2c1,0,0.37478784,6482 -136885,C1CCC(NC2CCCCC2)CC1,0,0.27571526,11079 -136896,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,0,0.48940265,3433 -136908,O=C(c1ccccc1)C(O)c1ccccc1,0,0.37283134,6559 -136913,C/C=C/c1ccc(O)c(OC)c1,0,0.33872634,7888 -136914,C/C=C/c1ccc(O)c(OC)c1,0,0.33872634,7889 -136916,Oc1ccc(Cl)cc1Cc1ccccc1,0,0.4244014,4942 -136917,CCCCCCCCCCCCCCCCCC(=O)O,0,0.27221903,11300 -136934,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,0.30771255,9312 -136949,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,0,0.33699945,7967 -136950,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,0,0.55965066,2261 -136989,CC(C[N+](C)(C)C)OC(N)=O,0,0.25745195,12230 -137025,CN1CCC[C@@H]1c1cccnc1,0,0.21438785,15202 -137055,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0.49922207,3255 -137078,CNC(=O)NC(O)C(Cl)(Cl)Cl,0,0.32887563,8302 -137086,Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,0,0.7363261,571 -137114,O=C(O)CC[Ge](=O)O[Ge](=O)CCC(=O)O,0,0.09091589,23299 -137120,NC(CSSCC(N)C(=O)O)C(=O)O,0,0.15397508,19769 -137122,CCCCN=C(N)N=C(N)N,0,0.2692191,11469 -137131,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,0,0.50804234,3084 -137141,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,0,0.22248377,14654 -137157,CCCCCOC(=O)Nc1nc(=O)n(C2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F,0,0.36339104,6915 -137160,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,0,0.5459129,2457 -137206,Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1,0,0.12313329,21831 -137218,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0,0.17747742,18019 -137223,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.3028335,9567 -137224,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.3028335,9568 -137226,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.18258029,17622 -137235,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.21297841,15299 -137246,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.20311125,16088 -137250,CC(C)(S)[C@@H](N)C(=O)O,0,0.24882738,12829 -137264,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0,0.2722782,11297 -137265,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0,0.2722782,11298 -137268,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0,0.58521324,1923 -137270,O=C/C=C/c1ccccc1,0,0.6401421,1284 -137272,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0,0.4011863,5667 -137274,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.57199615,2095 -137276,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.57199615,2096 -137281,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.16810176,18739 -137284,NC(=O)c1cccnc1,0,0.25426808,12431 -137286,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0,0.4310925,4764 -137287,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0,0.4310925,4765 -137299,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0,0.19689214,16562 -137327,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,0,0.09130703,23287 -137329,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O,0,0.20603755,15838 -137340,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0,0.55458736,2331 -137354,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C,0,0.28296724,10637 -137358,CC1OC(C)OC(C)O1,0,0.3349943,8048 -137376,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0.3398685,7834 -137385,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,0,0.5138049,2963 -137387,NC[C@H](O)c1ccc(O)c(O)c1,0,0.3098639,9202 -137402,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0,0.16901225,18680 -137423,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,0,0.41760325,5145 -137434,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0,0.06991033,23863 -137440,CCNC(C)Cc1cccc(C(F)(F)F)c1,0,0.25241312,12549 -137445,CNC1(c2ccccc2Cl)CCCCC1=O,0,0.22257836,14650 -137451,OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0,0.5144766,2942 -137468,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,0,0.81376094,243 -137469,CCCCCCCCCCCCCCCCCC(=O)OCC(C)O,0,0.29189605,10150 -137491,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,0,0.05869175,24031 -137504,CC(=O)NC(=O)c1ccccc1O,0,0.6248863,1442 -137519,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,0,0.3809629,6293 -137523,CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,0,0.2444862,13143 -137532,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,0,0.7478349,505 -137534,CCN(CC)CCOc1ccccc1OC,0,0.3142347,9026 -137541,CCCCNCC(O)c1ccc(O)cc1,0,0.27973032,10845 -137546,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.13845427,20878 -137551,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.21533762,15135 -137552,CC(C)C(Br)C(=O)NC(N)=O,0,0.173527,18310 -137581,Oc1ccccc1C=NCc1ccccc1,0,0.3928974,5914 -137583,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,0,0.3509531,7382 -137593,Nc1ncnc(Nc2ccccc2)n1,0,0.25462332,12412 -137601,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,0,0.40085065,5680 -137610,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0,0.24808373,12882 -137625,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,0,0.3051019,9447 -137668,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,0,0.3211502,8682 -137695,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,0,0.28965145,10271 -137716,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,0,0.27309835,11248 -137732,CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl,0,0.42333618,4977 -137767,CC[C@@H](C)C(N)C(=O)O,0,0.20779382,15687 -137786,NCc1cccnc1,0,0.26067466,12039 -137788,O=C(/C=C/c1ccccc1)OCc1ccccc1,0,0.37400424,6512 -137801,CCCCCCCCCCC(CO)CCCCCCCC,0,0.28014418,10822 -137802,CCCCC/C(C=O)=C/c1ccccc1,0,0.55790937,2286 -137803,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0,0.31075767,9161 -137810,CC(=O)Oc1ccc(C)cc1,0,0.26699564,11628 -137827,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,0,0.47845304,3649 -137839,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C,0,0.5531863,2348 -137841,CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,0,0.7144066,699 -137846,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,0,0.5457747,2459 -137849,CC(=O)OO,0,0.26811743,11549 -137854,CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,0.2241537,14543 -137858,O=P(O)(O)OC[C@H](O)CO,0,0.2880457,10353 -137888,O=C(O)c1ccc(-c2ccccc2Cl)o1,0,0.1698867,18609 -137911,O=C(NCc1csc(-c2ccccc2)n1)c1ccco1,0,0.21141057,15398 -137917,CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(N)n1,0,0.42184886,5025 -137971,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.38594952,6140 -138012,CC(=O)NC(C)C(=O)OCC(=O)c1ccc(Cl)s1,0,0.11452665,22284 -138030,O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1F,0,0.15745005,19536 -138037,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC,0,0.25338534,12494 -138043,C=CCn1c(SCC(=O)NC(=O)NCC(C)C)nnc1C1CCCCC1,0,0.13535684,21096 -138046,Cc1occc1-c1nnc(SCC(=O)NC(=O)NC(C)C)n1N,0,0.14840056,20171 -138054,CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21,0,0.4780087,3658 -138057,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.25440958,12428 -138100,CCOC(=O)NCc1ccc2c(c1)OCO2,0,0.18660392,17345 -138120,CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.33717483,7957 -138139,CCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)n(CCC)c1=O,0,0.4266588,4884 -138161,COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F,0,0.38226554,6250 -138166,CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccccc2OC)CC1,0,0.11921784,22044 -138189,COc1cc2c(cc1OC)C(c1cccs1)NCC2,0,0.4592727,4072 -138206,CC(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.15076995,20008 -138229,CCOC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.24436498,13150 -138252,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1,0,0.2986551,9789 -138273,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl,0,0.063425645,23980 -138298,CCCCn1c(C)c(C(=O)O)c2cc(OC)ccc21,0,0.10780663,22602 -138299,COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.36555937,6831 -138304,CC1CCCCC1NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.15640487,19592 -138331,COc1cccc(C(=O)OCc2ccccc2C#N)c1O,0,0.41124833,5353 -138337,CC(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.17309594,18344 -138360,CCCNC(=O)Cc1ccsc1,0,0.23801243,13584 -138405,Cc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)n1-c1ccccc1,0,0.14992073,20065 -138407,Cn1ccnc1SCC(=O)NC1CCCCC1,0,0.20508371,15919 -138411,CCOc1ccc(C(C)=O)cc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.12300703,21839 -138412,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2sc(CC)cc2c1=O,0,0.36458907,6870 -138438,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1,0,0.12363372,21805 -138441,CC(=O)c1ccc(-n2nncc2C)cc1,0,0.26108512,12018 -138459,O=C(CNC(=O)c1ccco1)OCc1cccc(Cl)c1,0,0.15713586,19550 -138487,COc1cccc(CCC(=O)O)c1OC,0,0.15951706,19376 -138503,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N,0,0.24414712,13162 -138512,Cc1cnc(NC(=O)COc2ccccc2)s1,0,0.22197948,14684 -138555,O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.17837901,17953 -138575,CCOc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.21418656,15213 -138582,COc1cc(CC(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.38466063,6180 -138602,COc1cc(CC(=O)Nc2ncc(C)s2)cc(OC)c1OC,0,0.5250481,2799 -138608,CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1,0,0.5996794,1738 -138627,CCOc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,0,0.18414272,17515 -138672,Cc1ccccc1N=C1NC(=O)CS1,0,0.33703944,7963 -138694,CN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1,0,0.13045858,21390 -138717,COc1ccc(OC)c(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.32971895,8267 -138777,Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1,0,0.35422847,7261 -138784,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(C)C,0,0.22742526,14327 -138809,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O,0,0.25440958,12429 -138814,Cc1nnc(SCC(=O)N(C)Cc2ccccc2)[nH]c1=O,0,0.06609631,23944 -138815,O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccccc1,0,0.21807204,14960 -138820,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,0,0.44015336,4534 -138860,Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1,0,0.32530382,8466 -138881,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2F)cc1,0,0.2742448,11172 -138932,Cc1ccc(CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.38284373,6227 -138947,Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.068864726,23888 -139020,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccccc1,0,0.30835468,9280 -139029,Cc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1,0,0.15429154,19742 -139049,O=C(CSc1ncccn1)NCc1ccc(F)cc1,0,0.14648855,20291 -139060,O=C(COc1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.1198495,22010 -139080,COc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(OC)c(OC)c1,0,0.09712108,23041 -139107,CN(C)/C=N/c1c(C#N)cnn1-c1ccc(C(F)(F)F)cn1,0,0.1828301,17600 -139114,c1cncc(-c2nc(-c3cccs3)cs2)c1,0,0.39472646,5849 -139173,CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)o1,0,0.24701376,12955 -139178,CC(C)N(C(=O)COC(=O)c1ccc(O)cc1)C(C)C,0,0.18932591,17131 -139218,COc1cc(OC)cc(C(=O)NCC(=O)N2CCC(C)CC2)c1,0,0.14887337,20134 -139228,CSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.15025684,20037 -139295,O=S(=O)(c1ccc(Cl)cc1)N1CCSC1c1ccco1,0,0.31750423,8862 -139312,Cc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1,0,0.1671662,18813 -139321,Cc1cc(C)nc(SCC(=O)O)n1,0,0.14325076,20522 -139355,CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1,0,0.31650284,8904 -139375,c1coc(-c2nc3ccccc3nc2-c2ccco2)c1,0,0.7562051,458 -139417,CCOC(=O)c1nn(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1O,0,0.38067874,6300 -139421,CC(CC(=O)O)NCC1COc2ccccc2O1,0,0.12707293,21588 -139446,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12,0,0.2191542,14894 -139456,C=CCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1,0,0.6054897,1672 -139514,O=C(O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.16621324,18879 -139534,COc1cc(C(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.18844295,17211 -139559,Cn1c(N)c(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(C)c1=O,0,0.12940085,21449 -139565,CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.1419825,20609 -139566,C/C(N)=C(/C#N)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.2262481,14395 -139599,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1,0,0.39459142,5859 -139622,COC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C,0,0.13577941,21069 -139695,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(F)cc1,0,0.20795594,15670 -139712,CCO/C=C/C(O)(CNC(=O)COc1ccccc1F)C(F)(F)F,0,0.35487166,7241 -139724,Clc1ccccc1OCc1nnc(-c2ccccc2Br)o1,0,0.4075956,5481 -139768,Cc1nc2ccccc2c(=O)n1N,0,0.24719717,12940 -139784,Cc1ccc(-c2nnc(SC(C)C#N)n2N)cc1,0,0.19056305,17037 -139785,CCOC(=O)CC1=CSC2=NS(=O)(=O)CCN12,0,0.1686095,18711 -139811,Cc1csc(/C(C#N)=N/O)n1,0,0.27965742,10850 -139825,Cc1csc(=O)n1CCC(=O)O,0,0.19603862,16620 -139831,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3)nnc12,0,0.2235674,14582 -139854,CCN=C1SC(CC(=O)Nc2ccccc2)C(=O)N1CC,0,0.13777271,20926 -139863,COc1ccc(CCNc2ncnc3[nH]ncc23)cc1OC,0,0.4708899,3803 -139886,CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1)c1ccccn1,0,0.16551109,18937 -139916,CN(Cc1c(F)cccc1Cl)c1nnnn1-c1ccccc1,0,0.233744,13890 -139976,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccco1,0,0.104648426,22752 -140013,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCO)c1,0,0.19010694,17068 -140014,CC(C)c1ccccc1NC(=O)c1ccco1,0,0.2639969,11830 -140033,COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.41542602,5213 -140058,COc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1,0,0.13268712,21278 -140069,Cc1cccc(Nc2n[nH]c(=S)s2)c1C,0,0.2606789,12037 -140114,Cc1oc2cc(OC(C)C(=O)O)ccc2c(=O)c1Oc1ccccc1,0,0.50980955,3051 -140124,CCCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3,0,0.52836424,2727 -140125,Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1CC1CCCO1,0,0.21881011,14916 -140157,COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1OC,0,0.14678834,20271 -140167,COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.2027297,16120 -140174,COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1,0,0.418008,5137 -140182,CC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1,0,0.17353804,18308 -140212,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.23141754,14049 -140278,O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCOCC1,0,0.07654721,23725 -140279,O=C(COC(=O)c1ccccn1)Nc1cc(Cl)ccc1Cl,0,0.13714917,20963 -140301,O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.21045963,15460 -140318,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1,0,0.49623445,3299 -140323,CC1CCCN(C(=O)COC(=O)c2n[nH]c3ccccc23)C1,0,0.08214696,23583 -140351,CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccccc2)c1C,0,0.31614265,8932 -140372,Cn1nc(C(=O)NCc2ccccn2)c2ccccc2c1=O,0,0.1892636,17139 -140425,CC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.11446453,22289 -140428,c1ccn2cc(CSc3nnc4ccccn34)nc2c1,0,0.17462417,18207 -140450,NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.074546814,23769 -140487,CC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C,0,0.16555412,18933 -140500,CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OCC,0,0.15479223,19707 -140560,CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1,0,0.16255036,19145 -140575,CCOC(=O)c1sc(=S)n(CC)c1N,0,0.28019297,10820 -140616,COc1cc(C2N=C(c3ccccc3)NO2)cc(Br)c1O,0,0.3669807,6781 -140619,Cc1ccccc1C(OCC(O)CN1CCCCC1CCO)c1ccccc1,0,0.118476406,22081 -140644,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1,0,0.20620258,15822 -140661,CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.04366319,24117 -140665,COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC,0,0.7106295,726 -140672,CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1,0,0.39713767,5772 -140673,Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.28288153,10645 -140687,CCOc1c(P(=S)(N(C)C)N(C)C)c(C)nn1-c1ccccc1,0,0.32944703,8277 -140691,Cc1ccccc1-n1nnnc1SCC(N)=O,0,0.07944803,23646 -140697,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.20342809,16059 -140720,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1,0,0.37494832,6477 -140800,CC(=O)NCCC(=O)OCC(=O)c1cc(C)c(C)cc1C,0,0.15045424,20024 -140827,Cc1ccc(N=Cc2nc(-c3ccco3)oc2O)cc1,0,0.62312955,1462 -140869,CCC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.3004443,9697 -140881,Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1,0,0.35948738,7065 -140922,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1,0,0.30264747,9578 -140953,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.15099347,19997 -140963,O=C(CSc1cc(Cl)ccc1Cl)NCC1CCCO1,0,0.15503962,19697 -140994,CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)cc2)C1,0,0.0934602,23197 -141005,CCCCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.15672094,19568 -141035,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.22517969,14461 -141038,CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC)c1,0,0.23926647,13494 -141048,CCOC(=O)N=S(N)(=O)c1ccc(Cl)cc1,0,0.28973982,10265 -141071,COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C,0,0.18246134,17636 -141102,COC(=O)c1cc(OC)c(OC)c(OC)c1N,0,0.41782936,5138 -141103,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,0,0.10517602,22723 -141113,COC(=O)c1ccc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.32936352,8283 -141117,Cc1cccc(NC(=O)CNc2cc(C)ccc2C)c1,0,0.32051748,8715 -141128,Cc1ccc(C(=O)NCc2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.14018202,20756 -141140,CCOC(=O)c1ccc(N2C(=O)C(C)=C(C)C2=O)cc1,0,0.33413112,8099 -141161,Brc1ccc(-c2nc3ccccc3s2)s1,0,0.5448304,2475 -141209,COC(=O)c1nc(NC(=O)C(C)(C)C)n[nH]1,0,0.1891253,17157 -141212,O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)nc2sccn12,0,0.12663297,21619 -141264,CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.13961087,20797 -141330,Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)no1,0,0.5874829,1901 -141341,COC(=O)C(C)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.2407275,13392 -141344,O=C(CSc1ncccn1)NCc1ccccc1Cl,0,0.17392847,18271 -141358,CC(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.15428314,19743 -141382,CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.23095264,14081 -141419,Cc1oc2nc(SCCCC(=O)NCCO)nc(N)c2c1C,0,0.18572205,17400 -141452,Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(CCC(C)C)C(=O)N3)c1,0,0.20430353,15987 -141464,C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2,0,0.20697628,15759 -141469,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccccc1N1CCOCC1,0,0.23091434,14084 -141487,C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1,0,0.14776745,20216 -141498,CNC(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.20929398,15567 -141509,COc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.10916069,22537 -141515,CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1,0,0.107661285,22607 -141536,COc1cccc(-c2nc(CC(=O)O)cs2)c1OC,0,0.22729728,14333 -141539,O=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12,0,0.35613444,7190 -141544,Cc1cc2ccccn2c1C(=O)c1ccncc1,0,0.2965284,9904 -141552,Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C,0,0.17294267,18359 -141559,O=C(COC(=O)C1CCC1)NCc1ccccc1Cl,0,0.19097851,17004 -141566,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)n1,0,0.49606648,3304 -141604,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.12075411,21959 -141606,CC1(C)CC(=O)C=C(NCC(=O)O)C1,0,0.11864127,22072 -141609,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1,0,0.18344262,17552 -141628,COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1,0,0.13624954,21032 -141678,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccccc1,0,0.381195,6285 -141692,NC(=O)c1ccc(F)cc1,0,0.23221081,13989 -141694,Cc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12,0,0.30123505,9660 -141705,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1,0,0.13168211,21319 -141725,CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21,0,0.3474733,7523 -141757,Cc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.35073355,7391 -141770,CC(C)(C)NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.17549396,18147 -141773,COc1ccc(CCN(C)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC,0,0.2560281,12337 -141798,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O,0,0.20571208,15861 -141824,O=C(Cc1ccc(Cl)c(Cl)c1)OCC(=O)c1ccc[nH]1,0,0.18990754,17083 -141843,CCOc1ccccc1OCCCC(=O)Nc1ccc(OC)nc1,0,0.33749333,7941 -141850,CC(=O)OCC(=O)Nc1ccc(Cl)cc1Cl,0,0.14152515,20657 -141852,CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.3313111,8197 -141859,COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.304509,9479 -141933,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCCCN1CCCC1=O,0,0.16087736,19289 -141937,Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCCC3,0,0.49573842,3306 -141941,O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1,0,0.17849869,17940 -141960,CCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.13490145,21123 -141989,O=C(O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.13827993,20888 -141996,COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC,0,0.18308057,17580 -142018,CCCn1nc(C(=O)Nc2cc(C(=O)OC)ccc2C)c2ccccc2c1=O,0,0.34185666,7752 -142057,O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.4170285,5157 -142083,CC(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.111393385,22440 -142153,CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1,0,0.09299357,23217 -142154,Cc1cccc(C)c1NC(=O)CSCC(=O)O,0,0.061502643,23998 -142181,CCCn1nc(C(=O)NCc2ccccn2)c2ccccc2c1=O,0,0.22001268,14828 -142226,CN(C)P(=O)(C(Cl)=C(N1CCCCC1)N1CCCCC1)N(C)C,0,0.30807525,9291 -142265,CCOC(=O)CCC(=O)OCC(=O)NC(C)C1CC2CCC1C2,0,0.18759216,17271 -142295,Cc1csc(NC(=O)c2nc3nc(C)cc(C)n3n2)n1,0,0.3254317,8460 -142364,CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.1551577,19687 -142370,COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1,0,0.11551303,22229 -142372,O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1F,0,0.6089608,1624 -142407,Nn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1cccs1,0,0.20342974,16058 -142413,CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.52103156,2852 -142440,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccccc2Cl)CC1,0,0.3510041,7378 -142444,Cc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.44311032,4452 -142456,CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1,0,0.18871187,17193 -142471,CCOc1ccc(C(=O)O)cc1OC,0,0.12271279,21860 -142484,COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1,0,0.34616503,7580 -142498,Cn1c(=O)c2c(ncn2CC(=O)NC(C)(C)C)n(C)c1=O,0,0.091737054,23267 -142500,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.3893187,6030 -142502,CCCNC(=O)CN(C)C(=O)c1n[nH]c2ccccc12,0,0.1263824,21634 -142507,COCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.20762359,15701 -142540,Cc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1,0,0.24498786,13111 -142586,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C,0,0.32469216,8502 -142592,CC1CN=C(NC2CCCCC2C)S1,0,0.23178846,14021 -142621,Brc1ccccc1-c1nnc(CSc2nncn2-c2ccccc2)o1,0,0.27305624,11250 -142686,Cc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2N)cc1,0,0.19127804,16995 -142718,NC(=O)COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.07122247,23843 -142737,Cc1cc(NC(=O)c2sccc2C)n(-c2cccc(Cl)c2)n1,0,0.6064593,1661 -142739,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1,0,0.17415668,18248 -142773,N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1,0,0.75714064,450 -142821,CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.33854932,7897 -142849,CCOc1ccc(NC(=O)CSc2nccn2C)cc1,0,0.2468062,12970 -142854,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)s1,0,0.2367501,13682 -142860,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(F)c(F)c1,0,0.2185584,14934 -142863,CC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)ccc2OCC(F)(F)F)CC1,0,0.119838186,22011 -142879,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CC#N)c2C)c1,0,0.41000068,5393 -142881,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1,0,0.21373886,15242 -142886,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,0,0.29434025,10027 -142902,CC1=C(C(=O)N(C)C)C(c2ccc(Cl)c(Cl)c2)NC(=O)N1,0,0.4151841,5225 -142912,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.14889106,20133 -142932,CCCCCN(C(=O)NC(=O)NC(C)CC)S(C)(=O)=O,0,0.09046146,23315 -142968,Cc1c(C(=O)O)oc2c1ccc1ccccc12,0,0.2661583,11688 -143068,CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21,0,0.9350264,29 -143104,CC1CN(C(=O)CSc2ncnc3sccc23)CC(C)O1,0,0.14666924,20278 -143137,Cc1cccc(OCCC(=O)NCC(c2ccccc2)N(C)C)c1,0,0.25527644,12372 -143145,Cc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1,0,0.45561785,4146 -143177,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)n1,0,0.24203394,13305 -143196,O=C(C1CCCC1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.1452858,20379 -143203,CCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1,0,0.43460846,4674 -143206,CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.42594892,4909 -143236,CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1,0,0.27965805,10849 -143261,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccccc1F,0,0.2010543,16231 -143296,COc1cc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc(OC)c1OC,0,0.51276904,2983 -143297,O=c1cc[nH]c2cc(C(F)(F)F)ccc12,0,0.26256177,11926 -143299,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.18128349,17742 -143301,COc1ccccc1C(=O)NC(C)c1nc2ccccc2[nH]1,0,0.41523662,5222 -143317,CCCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.15620616,19607 -143318,CC1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.22161072,14706 -143324,O=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1,0,0.12038781,21979 -143333,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1C,0,0.20134164,16212 -143349,CCOc1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.45695692,4117 -143398,CCCc1cc(=O)n2[nH]c(-c3ccc(Br)cc3)cc2n1,0,0.2724178,11288 -143407,CN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.104768336,22747 -143408,COc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl,0,0.15470076,19709 -143417,CCOc1ccc(C(=O)N2CCN=C2SC)cc1OCC,0,0.15848976,19463 -143419,CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,0,0.27115533,11353 -143428,CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1,0,0.21145654,15394 -143450,CC(C)(C)c1ccccc1OCC(=O)Nc1ncn[nH]1,0,0.16486043,18980 -143479,O=C(Cn1cccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.14675933,20272 -143480,CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,0,0.11172903,22425 -143485,COc1ccc(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1,0,0.57549214,2047 -143496,CCN1CCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.22548226,14453 -143498,CCOC(=O)CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1,0,0.27320895,11238 -143500,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2ncnn2c1C,0,0.17683147,18057 -143510,COc1ccccc1CN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,0,0.0713188,23842 -143533,COc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.5839374,1940 -143546,Fc1ccc2nc(N3CCCCC3)sc2c1,0,0.3374561,7944 -143565,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.22303706,14621 -143579,CCOC(=O)c1[nH]c(C)c(C(=O)NCCc2ccc(OC)cc2)c1C,0,0.408571,5436 -143587,CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1cccc(C)c1,0,0.120173745,21992 -143602,COc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.20120782,16220 -143614,COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1,0,0.2010708,16227 -143630,COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1,0,0.40044138,5690 -143635,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.11404827,22311 -143647,COc1ccc(-n2ccnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.25555983,12360 -143672,CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC(C)C)=C(C)N2,0,0.3142444,9025 -143674,CC(=O)C(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C,0,0.17844439,17946 -143704,CC(=O)Nc1ccc(Cl)cc1C(=O)O,0,0.117019504,22154 -143711,CC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.17382146,18277 -143719,CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1,0,0.32002684,8738 -143737,CCN=C1SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC,0,0.24650939,12993 -143748,COc1ccc(CNC(=O)CCc2nc(-c3ccccc3F)no2)c(OC)c1,0,0.26015767,12071 -143759,CCOC(=O)C(C)NC(=O)C(NC(=O)C1CCC(CC)CC1)C(C)C,0,0.105570376,22703 -143770,CSc1snc(SCC(N)=O)c1C#N,0,0.19921613,16371 -143805,Fc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1,0,0.39752254,5764 -143833,COc1cc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc(OC)c1OC,0,0.5031036,3182 -143838,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCC2(CC1)OCCO2,0,0.27008536,11412 -143846,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C)c(F)c3)ccc21,0,0.20816115,15651 -143847,CCOC(=O)c1cnc2nc(C)[nH]n2c1=O,0,0.1825444,17625 -143872,O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1,0,0.456978,4114 -143880,O=C(CCc1nc(-c2ccccc2F)no1)NC1CCN(Cc2ccccc2)CC1,0,0.18248607,17633 -143889,Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1,0,0.6011374,1723 -143890,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnc3n(c2=O)CCS3)c1,0,0.19012474,17064 -143896,COc1ccccc1N(C(C)=O)C1SC(=O)N(c2ccccc2)C1=O,0,0.28263932,10656 -143912,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)o1,0,0.15304813,19837 -143918,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1,0,0.19212359,16925 -143922,CCOC(=O)c1nnn(CC(=O)Nc2cccc(F)c2)c1C(=O)OCC,0,0.15897436,19426 -143925,CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1,0,0.22657545,14378 -143928,Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12,0,0.19764239,16504 -143949,CC(C)(C)NC(=O)c1sccc1C(=O)O,0,0.09131937,23285 -143972,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCCC2)c1C,0,0.16802302,18749 -143979,COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.29161975,10169 -143988,Cc1cccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c1,0,0.16585118,18902 -144003,CCOc1ccccc1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.28417778,10562 -144032,COc1ccc(OC)c(-c2cc(C(=O)NCCCn3ccnc3)no2)c1,0,0.38140666,6277 -144033,CCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.14848013,20163 -144039,CC(C)(C)n1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21,0,0.3581936,7115 -144047,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.11916255,22046 -144069,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccccc2)CC1,0,0.21465668,15184 -144107,CSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2,0,0.41953596,5093 -144150,CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.29810336,9824 -144154,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1,0,0.24656285,12987 -144172,CCc1c(C(=O)Nc2cc(C)ccc2OC)[nH]c(C)c1C(C)=O,0,0.5802636,1984 -144202,CC1CC(C)CN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1,0,0.17912118,17895 -144206,O=C(NCc1ccc(F)cc1)c1cc(-c2cccs2)on1,0,0.24817623,12875 -144210,CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc2c1CCN(C)C2,0,0.17560028,18136 -144233,COc1cccc(Nc2c(F)c(OC)c(F)c(F)c2C(=O)O)c1,0,0.29962984,9739 -144281,Cc1cccc(CCNS(=O)(=O)c2cnc[nH]2)c1,0,0.24231987,13283 -144282,CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.2651133,11754 -144289,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(OCC)c(OCC)c1,0,0.17746781,18021 -144291,CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1,0,0.19353887,16805 -144334,C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CCOC,0,0.22722505,14340 -144338,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1,0,0.30433887,9487 -144415,CCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.36781487,6751 -144442,COc1ccccc1NC(=O)CSc1nc(O)cc(=O)[nH]1,0,0.13012047,21409 -144448,COc1cccc(-c2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)c1,0,0.32582712,8437 -144456,COc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1,0,0.37830237,6368 -144475,CCCCN(CC)C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.14014588,20757 -144477,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,0,0.381468,6275 -144497,CCOC(=O)CNc1nc(OCC#N)nc(N2CCOCC2)n1,0,0.2778428,10951 -144518,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.26783144,11570 -144530,CCC(C)NC(=O)c1c(C)cc(=O)oc1C,0,0.11979686,22017 -144548,CCOC(=O)N1CCC(N(C(=O)Nc2cccc(OC)c2)C(C)CC)CC1,0,0.1413869,20669 -144559,COc1cccc(NS(=O)(=O)c2cc(C)sc2C)c1,0,0.29068086,10220 -144583,COc1ccc(CNC(=O)C2COc3ccccc3O2)c(OC)c1,0,0.20642126,15807 -144593,COc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1OC,0,0.24724,12939 -144595,Cc1ccc2c(c1)N(CCC(=O)NCCCOC(C)C)C(=O)C(C)O2,0,0.046602283,24106 -144603,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)c(C)c1,0,0.47188193,3778 -144619,COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC,0,0.5243486,2815 -144621,CC(C)=CCc1c(C)nc2ccccc2c1C(=O)O,0,0.30075154,9681 -144634,CC(O)CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1,0,0.25126013,12633 -144643,CC(=O)Nc1c(O)n(C)c2ccccc12,0,0.20954691,15555 -144660,CC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.19545148,16666 -144675,CC1CCN(CCCNC(=O)COc2cc(=O)n(C)c3ccccc23)CC1,0,0.10853193,22561 -144681,COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1,0,0.2894927,10276 -144702,COC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C,0,0.09290795,23220 -144703,O=C1CC(C(=O)Nc2ccccc2C(=O)O)C(c2ccccc2)O1,0,0.12305693,21834 -144731,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.42860875,4836 -144742,Fc1cc(F)c2nc(N3CCCCC3)sc2c1,0,0.31522185,8974 -144760,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.23869579,13532 -144772,OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO,0,0.21769331,14978 -144792,COc1ccc(Cl)cc1N(C)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.16591473,18899 -144841,Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.19786677,16477 -144844,Cc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1C,0,0.64395386,1254 -144866,CC1=CC(C)(C)Nc2ccccc21,0,0.41066468,5376 -144896,COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1,0,0.3210207,8687 -144939,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1,0,0.3781814,6372 -144940,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C(N)=O)c1C,0,0.17102537,18514 -144951,COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1,0,0.28091842,10772 -145018,COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.32422915,8527 -145019,CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.23838322,13560 -145043,Cc1nc2sc(C(c3ccco3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1,0,0.32647365,8402 -145045,CCN(CC)C(=O)c1cc(-c2ccccc2OC)on1,0,0.28787628,10361 -145071,COc1ccc2c(CCNC(=O)c3ccco3)c[nH]c2c1,0,0.31858885,8806 -145082,CCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.18356667,17541 -145083,O=C(NC1CCCCC1)C(c1ccccc1)N1CCCC1,0,0.14622506,20309 -145104,CCCCNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O,0,0.19039191,17048 -145119,COc1ccc(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1,0,0.14716272,20242 -145146,O=C(Nc1ccccc1C(F)(F)F)N1CCCC(O)C1,0,0.23136485,14053 -145190,Cc1csc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)n1,0,0.06360064,23977 -145194,CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.3489097,7464 -145195,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.1092973,22534 -145199,CCOc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1,0,0.35024044,7413 -145221,COC(=O)c1ccc(S(=O)(=O)NCc2cccc(OC)c2)n1C,0,0.18430336,17506 -145227,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCC4)cnc32)cc1,0,0.11589555,22214 -145251,CCCCOn1c(C)c(C(=O)OCC)c2c3nonc3ccc21,0,0.41478267,5238 -145253,CCCSCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.1731899,18337 -145291,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.22806035,14289 -145306,COCCNC(=O)Cc1cn(C)c2ccccc12,0,0.18141699,17732 -145324,CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=O)N1,0,0.42803037,4847 -145329,C=CCc1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2)CC1,0,0.1215967,21918 -145330,CCOc1ccc(-n2c(SCC)nc3c(c2=O)SCC3)cc1,0,0.22466023,14506 -145334,O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.10698209,22637 -145339,CCCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.2647762,11771 -145342,CC(=O)Nc1ccc(OC(=O)c2cccnc2)cc1,0,0.2302681,14127 -145351,CCS(=O)(=O)NCc1csc(C)n1,0,0.14387938,20484 -145373,CCCCN(C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.30245548,9587 -145379,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.16186984,19210 -145383,CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2,0,0.13411485,21193 -145406,CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1,0,0.19222677,16913 -145426,Cn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,0,0.36166412,6987 -145434,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(N)=O)cc1,0,0.08132246,23600 -145447,CC(C)CNC(=O)c1cccc(Cn2cc(Cl)cn2)c1,0,0.29754156,9856 -145459,CC(C)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.22060093,14776 -145461,CCC1CCCCN1CCCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.10722121,22625 -145486,CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1,0,0.12942828,21446 -145551,O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)on1,0,0.46193558,4010 -145576,CC(C)OC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.16605513,18888 -145624,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1,0,0.22885956,14215 -145626,O=[n+]1c2c(n([O-])c3cc(F)ccc31)CCCC2,0,0.16776618,18765 -145634,CCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.21736456,15001 -145639,O=C(Nc1cccs1)Nc1ccccc1Cl,0,0.23215076,13994 -145643,CCc1cc(C(=O)OC)c(NC(=O)CCCC(=O)O)s1,0,0.19307195,16841 -145649,Cc1ccnc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.19109136,17000 -145659,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.25040162,12697 -145680,O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1,0,0.22832017,14268 -145728,CCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.36044967,7031 -145735,COc1ccccc1CNC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.18214509,17666 -145762,O=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.5376553,2578 -145773,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32926825,8288 -145804,O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.0941402,23173 -145815,CCC(CC)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.12520428,21707 -145824,Cc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.33900967,7871 -145838,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1Cl,0,0.37913322,6353 -145839,CC1(C)CC(O)C(CCC(O)c2ccccc2)C(C)(C)N1,0,0.094692536,23151 -145846,CCc1ccc(CNC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.22403553,14556 -145889,CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.2726922,11271 -145899,O=C(NC1CCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.17334917,18324 -145905,COC(=O)c1ccc(C(=O)OC)nc1,0,0.27454472,11146 -145911,CC(=O)c1sc(Nc2nc3ccc(F)cc3s2)nc1C,1,0.6384668,1301 -145933,CCOC(=O)Cn1c(N)c(C(=O)OC)sc1=S,0,0.22789943,14296 -145943,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1,0,0.13607894,21041 -145947,COc1ccc(CN2CC(C(=O)NCc3cccc(OC)c3)CC2=O)cc1,0,0.22617841,14403 -145959,CCOC(=O)NCCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C,0,0.4615066,4017 -145966,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccc(OC)c(OC)c1,0,0.28664002,10420 -145984,CC(O)C(=O)NCCOCCOCCNC(=O)C(C)O,0,0.1582899,19481 -145998,COc1ccc(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.17459798,18212 -146022,CC1CCCCC1NC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.1492312,20116 -146023,CC1CCCCC1NC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.1492312,20117 -146027,Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCN(C)CC2)cc1,0,0.13926248,20820 -146076,COc1ccccc1-n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.3735212,6534 -146082,O=C1CCCC2=C1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)N2,0,0.71470356,695 -146162,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccc(Cl)cc2)CC1,0,0.16136608,19252 -146227,CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)s1,0,0.2905208,10226 -146233,Cc1cccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)c1,0,0.2180226,14964 -146239,CN(C(=O)CSc1ncccc1C(=O)O)c1ccccc1,0,0.08328659,23551 -146240,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(OCC)ccc3OCC)ccc21,0,0.26378042,11840 -146275,O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Br,0,0.29820502,9815 -146313,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(OC)cc1,0,0.43576914,4641 -146330,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.42654413,4887 -146336,Cc1ccc2c(c1)N(CC(=O)O)C(=O)CO2,0,0.13399664,21200 -146354,CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,0,0.33096465,8211 -146359,CCC(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.101650365,22864 -146379,CCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2,0,0.47179365,3782 -146389,CC(C)C(=O)NCCn1ccc2ccccc21,0,0.1654432,18942 -146407,FC(F)Oc1cccc2cccnc12,0,0.4589595,4080 -146442,COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O,0,0.40885487,5426 -146483,O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nncn3n2)CC1,0,0.17561992,18133 -146494,CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N,0,0.36844707,6727 -146504,O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCc1ccco1,0,0.22727329,14336 -146508,COc1ccc(N(C)C(=O)CC2(CC(=O)O)CCCCC2)cc1,0,0.19817129,16454 -146520,CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O,0,0.48369783,3549 -146532,CCCCOc1ccc(OC(=O)c2cccnc2)cc1,0,0.22130798,14728 -146536,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1,0,0.17984314,17852 -146553,C=CCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.35728893,7149 -146598,COC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.26094604,12027 -146618,CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1,0,0.092210226,23247 -146644,CSc1nc2sc3c(c2c(=O)n1C)CCC(C)C3,0,0.50059205,3231 -146660,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1Cl,0,0.11919822,22045 -146663,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.233625,13899 -146688,CC(C)N1CC=C(c2c[nH]c3ccccc23)CC1,0,0.2839931,10572 -146693,O=C1C2CCCN2C(c2ccccc2)N1c1ccc(Cl)cc1,0,0.3493063,7440 -146696,Cc1ccc2c(c1)N(CCC(=O)N1CCC3(CC1)OCCO3)C(=O)CO2,0,0.14238054,20582 -146714,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)n[nH]1,0,0.40795332,5461 -146719,CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21,0,0.06662478,23936 -146765,Cc1ccc2nc3n(c(=O)c2c1)CCC3,0,0.23927999,13490 -146767,O=C(Nc1cccc(F)c1)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1,0,0.38494074,6171 -146773,COc1ccc(NC(=O)C(F)(OC)C(F)(F)F)c(OC)c1,0,0.15873474,19445 -146818,Cc1ncoc1C(=O)NCc1ccccc1Cl,0,0.18030511,17818 -146827,CCN=C(Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.35672507,7169 -146843,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.25215632,12563 -146845,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1,0,0.3776058,6391 -146882,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OCC)cc2)c2ccccc21,0,0.28076264,10783 -146900,CC(=O)Nc1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.31921336,8773 -146906,COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C,0,0.44206318,4493 -146907,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccs2)c1,0,0.24781573,12899 -146922,CCCNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.09720876,23038 -146940,O=C(Oc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.2974196,9862 -146947,Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(C)c1,0,0.23142126,14048 -146952,CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.19558616,16649 -146978,COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1,0,0.440355,4530 -146989,O=C(NCCS(=O)CCNC(=O)C(F)(F)F)C(F)(F)F,0,0.23525439,13786 -146994,CCOC(=O)c1[nH]c(C)c(C(=O)NCCCOC(C)C)c1C,0,0.29383102,10051 -147020,Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(C(F)(F)F)n1,0,0.4450241,4409 -147051,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(C)nc32)cc1,0,0.5908482,1864 -147059,CCOC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1,0,0.20350558,16051 -147092,Cc1nc2c(C(=O)NCc3ccc(F)cc3)c[nH]n2c(=O)c1Cl,0,0.18701884,17309 -147096,O=C(CSc1nccn1-c1cccc(Cl)c1)NC1CCCC1,0,0.1554228,19667 -147118,CCc1nc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)n2n1,0,0.26368397,11845 -147132,COc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1,0,0.5163301,2917 -147138,CCN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.12411795,21776 -147184,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(CC)cc2)CC1,0,0.20168856,16184 -147202,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2CC)C1=O,0,0.09629043,23079 -147203,O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2,0,0.392516,5924 -147221,Cc1nc(C)c(C(=O)NCc2ccc(Cl)cc2)o1,0,0.16291046,19119 -147234,COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(OC)c1,0,0.3843678,6187 -147236,CNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.13670523,20998 -147264,COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1,0,0.22704454,14350 -147290,CC(C)NC(=O)CCNC(=O)c1ccc(F)cc1,0,0.15181902,19934 -147308,COc1cc2c(cc1OC)C(C(=O)O)C(c1cccc(Cl)c1)N(C)C2=O,0,0.33821476,7911 -147316,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.1775063,18017 -147339,COc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1,0,0.26485646,11767 -147341,O=C(Cc1ccccc1)OCn1nnc2ccccc2c1=O,0,0.23102047,14075 -147342,COc1cccc(-n2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.24757542,12912 -147365,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1,0,0.16011193,19340 -147387,CCC(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)OC,0,0.1900602,17072 -147419,Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.20894216,15594 -147420,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)c1ccc(Cl)cc1,0,0.13889834,20847 -147424,COCc1cc(C)nc(SCC(=O)NCc2ccco2)c1C#N,0,0.28045005,10806 -147432,CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.117833786,22115 -147444,O=C(CN1CCN(C(=O)c2ccccc2F)CC1)Nc1ccc(Br)cc1,0,0.1814052,17733 -147448,CCCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.29691708,9888 -147481,CC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)c1,0,0.24502748,13109 -147494,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1,0,0.107755825,22604 -147502,CCCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.18280822,17602 -147503,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)cc1,0,0.31921822,8772 -147517,Cc1ccc(NC(=O)/C(CN(C)C)=N\O)cc1,0,0.29538578,9967 -147615,CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)CC1,0,0.24522154,13090 -147632,COc1ccc(Br)cc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.18855235,17206 -147658,CCCCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.24987212,12743 -147694,COc1ccc(N=C2SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1,0,0.1512993,19974 -147698,Cn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21,0,0.13937113,20811 -147712,C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21,0,0.5221878,2842 -147718,Cc1c(N(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.1893556,17126 -147730,CC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.31081545,9158 -147747,COc1cccc2sc(N(C)c3ccccc3)nc12,0,0.59772056,1763 -147759,C=CCOc1ccc(/C=N/n2cncn2)cc1OC,0,0.1715253,18482 -147815,COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1OC,0,0.5411006,2532 -147832,CCOC(=O)c1sc(=S)n(-c2ccc(F)c(F)c2)c1N,0,0.28941086,10279 -147833,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC(C)C)c(C)c2c1,0,0.3377022,7932 -147836,COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1,0,0.43961173,4549 -147844,Cc1ccc(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)cc1,0,0.13643952,21017 -147853,CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1,0,0.14839272,20172 -147877,COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC,0,0.46476898,3949 -147881,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c(OC)c1,0,0.183508,17545 -147940,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc1,0,0.048293732,24100 -147957,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1,0,0.20107354,16226 -147962,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1,0,0.12960477,21439 -147969,CCc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.0994867,22959 -148011,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O)c3c2)CC1,0,0.059503336,24019 -148033,Cc1ccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.15632078,19603 -148051,COc1cccc(C2=NOC(C(=O)NCc3ccccn3)C2)c1,0,0.3454415,7605 -148063,CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.20008603,16302 -148066,Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1,0,0.23820968,13573 -148072,CCOC(=O)c1sc(=S)n(C)c1N,0,0.29337835,10078 -148087,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.25113726,12646 -148100,CCOC(=O)c1cc(C)[nH]c(=S)c1C#N,0,0.33705133,7962 -148101,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCC1CCCO1,0,0.108173236,22577 -148193,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.14165305,20645 -148197,CC(/C=N/O)Cc1ccc2c(c1)OCO2,0,0.31818172,8831 -148222,O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1cccnc1,0,0.21364063,15251 -148234,CCC(=O)N1CCc2cc(S(=O)(=O)NCCCOC)ccc21,0,0.1349566,21120 -148235,CC1(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O)C(=O)O1,0,0.12002829,21999 -148243,COc1ccc(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.37677363,6416 -148270,O=C(NCc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.102253005,22837 -148303,COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC,0,0.28688452,10411 -148306,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3n[nH]c(C)c3c2=N)cc1Cl,0,0.21472016,15176 -148312,COc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.24994405,12735 -148313,O=C(Cc1cccs1)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.12383531,21792 -148361,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.25083965,12670 -148362,Cc1nc2cc(Cl)c(Cl)cc2nc1C,0,0.58329207,1947 -148374,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(Br)o1)CSC2,0,0.11573896,22221 -148375,COC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.26138586,12000 -148393,Clc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1,0,0.37187877,6615 -148402,Cc1ccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1,0,0.44548202,4395 -148439,CCOC(=O)c1nnn(CC(=O)Nc2ccccc2OC)c1C(=O)OCC,0,0.20297548,16099 -148443,CC(C)NC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.18864173,17197 -148445,COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1,0,0.4067719,5503 -148458,CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O,0,0.4139243,5267 -148476,CC1Cc2ccccc2N1C(=O)CSCC(=O)O,0,0.06879772,23891 -148479,COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1,0,0.29712006,9875 -148500,COc1ccc(-c2cn3c(C)c(C(=O)NC(C)C)sc3n2)cc1,0,0.4160632,5191 -148512,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1,0,0.47572362,3708 -148523,CC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(C)c2)C2CCCC2)CC1,0,0.11016643,22489 -148538,CCS(=O)(=O)N1CCC(C(=O)NCCCOC)CC1,1,0.16152844,19238 -148539,CC1Cc2nc(SCC(=O)Nc3ccccc3F)n(C)c(=O)c2S1,0,0.15420987,19751 -148540,Cc1nc(C)c(C(=O)Nc2cccc(Cl)c2)o1,0,0.20137365,16208 -148547,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.41224626,5312 -148556,CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC,0,0.16111302,19273 -148575,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc(F)c1,0,0.20953026,15557 -148587,COCCNc1ncnc2nc[nH]c12,0,0.29997656,9717 -148612,COc1ccc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)c1,0,0.5380074,2571 -148633,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)no1,0,0.46715176,3877 -148638,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1,0,0.14514151,20389 -148646,CCN(CC)S(=O)(=O)CCP(=O)(O)CN1CCCCC1,0,0.29998004,9716 -148660,CCOC(=O)C(C(C)=O)C(c1ccc(OC)cc1)C(C(C)=O)C(=O)OCC,0,0.26023835,12066 -148684,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccc2)C1=O,0,0.20419373,15999 -148706,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.19317998,16834 -148719,COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)c1,0,0.60913765,1621 -148726,O=C(NCSc1ccncn1)c1ccccc1,0,0.23255204,13971 -148731,Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cn2)n1,0,0.3206939,8707 -148743,COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1,0,0.22791821,14295 -148757,COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.20841935,15637 -148786,CC(C)CNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.32344845,8575 -148797,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.3948612,5846 -148802,COc1ccc(N2CC(O)=C(c3nc4ccccc4s3)C2=N)c(OC)c1,0,0.5601009,2252 -148810,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.29290923,10100 -148840,Cn1cccc1CNC(=O)Nc1ccc(Cl)cc1,0,0.25423393,12435 -148856,Cc1ccc(-c2noc(CCC(=O)NCCc3ccccc3Cl)n2)cc1,0,0.11176207,22422 -148867,COc1cccc(N2CCN(C(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)c1,1,0.46751684,3869 -148884,CCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2,0,0.061733726,23996 -148893,COc1cccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.171613,18471 -148974,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13587055,21058 -148992,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NCCCN2CCOCC2)C1,0,0.1763257,18082 -148997,CCOC(=O)N1CCC(C(N)=O)CC1,0,0.20963436,15542 -149017,CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccco1,0,0.31835446,8820 -149035,COCC(C)NC(=O)c1cc(-c2ccccc2OC)on1,0,0.19509523,16692 -149044,CC(=O)Nc1ccc(N=Cc2nc(-c3ccc(C)cc3)oc2O)cc1,0,0.5652161,2185 -149086,CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.2492238,12793 -149092,COC(=O)c1cc2ccsc2n1CC(=O)N(C)c1ccccc1,0,0.26308686,11889 -149102,C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)N(CC(N)=O)c1ccccc12,0,0.12227128,21889 -149114,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCCC1,0,0.111304775,22442 -149141,O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1,0,0.34221494,7741 -149156,CC(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)C)c1O,0,0.28553218,10474 -149157,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.2977811,9838 -149167,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.08023197,23617 -149207,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccco1,0,0.35756317,7135 -149209,CN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.29847276,9800 -149260,O=S(=O)(NCc1ccccc1)c1cnc[nH]1,0,0.27207038,11305 -149268,CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,0,0.3445428,7641 -149329,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.43536788,4653 -149330,COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,0,0.5648464,2190 -149353,O=C(c1ccco1)N1CCN=C1SCc1c(F)cccc1Cl,0,0.091315456,23286 -149356,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.12732068,21569 -149361,Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33968738,7839 -149367,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.31403834,9036 -149387,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1,0,0.10743195,22619 -149388,CC(NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.06179455,23993 -149398,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.82870543,189 -149415,Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.32376125,8552 -149463,Cc1ccc(Nc2cc(C)nc3nnnn23)cc1,0,0.27686426,11016 -149469,CCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCC,0,0.09729002,23036 -149485,COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1,0,0.4309288,4770 -149498,COc1cccc(NC(=O)Nc2cccs2)c1,0,0.2977456,9841 -149499,O=C(Nn1cnc2ccccc2c1=O)c1ccc(F)cc1Cl,0,0.31223688,9103 -149509,O=C(CCC1CCCCC1=O)c1ccccc1,0,0.27716944,10993 -149536,CCCC(O)(CCN(C)C)c1ccc(OC)cc1,0,0.19932993,16364 -149541,CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.2067578,15777 -149544,CCOC(=O)C(/C(N)=N/C(=O)Nc1ccccc1)=C(\C)O,0,0.2276974,14305 -149548,CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.22243549,14657 -149575,COc1cc2[nH]c(=O)n(CCCC(=O)NCCc3ccccc3)c(=O)c2cc1OC,0,0.13036339,21394 -149578,COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.14088732,20714 -149591,CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.14126311,20683 -149594,Cc1nnc(C)n1/N=C/c1cccc(Oc2ccccc2)c1,0,0.42105636,5053 -149625,Cc1nccn1S(=O)(=O)c1ccc(Br)cc1Br,0,0.39435178,5871 -149648,Cc1cc(C(=O)O)c(=O)[nH]c1C,0,0.09810118,23002 -149678,O=C(Nc1ccccc1)N1CCSCC1,0,0.2453141,13080 -149712,COC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1,0,0.28287625,10646 -149733,CCOc1ccc(CCN2C(=O)CCC2(C)C(=O)NC(C)CC)cc1OCC,0,0.06896651,23884 -149738,CC(C)(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.33511707,8045 -149765,O=c1c2ccccc2nc2n1CCC2,0,0.13554753,21081 -149797,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccs1,0,0.18079211,17779 -149798,Nc1ccc(-n2nncc2-c2ccco2)cc1,0,0.3206394,8708 -149809,COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.1528359,19857 -149813,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1,0,0.25848013,12183 -149821,CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c2cccnc12,0,0.66918856,1047 -149827,O=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1,0,0.23890454,13520 -149845,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.31627235,8918 -149850,CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O,0,0.20658714,15789 -149854,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc2c(c1)OCO2,0,0.11191658,22414 -149875,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)O,0,0.14257962,20571 -149886,Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O,0,0.19756632,16511 -149905,CC1CCCCN1CCNC(=O)CN1C(=O)COc2ccccc21,0,0.10063765,22908 -149914,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(F)c1,0,0.07574941,23746 -149935,CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.22911166,14204 -149956,CCCNC(=O)c1cc(-c2ccc(OC)cc2)on1,0,0.25462258,12413 -149966,COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)cc1,0,0.17981808,17853 -149967,COCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.17643577,18075 -149997,CC(NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccccc1,0,0.19222936,16911 -150022,Cc1cc(C)n(Cc2ccc(F)cc2)c(=O)c1C#N,0,0.43686476,4618 -150026,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.16133744,19256 -150037,COc1ccccc1N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.66214144,1095 -150040,CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.26536977,11746 -150061,CCOc1ccc(NC(=O)C(CC)NC(=O)c2ccccc2CO)cc1,0,0.1755118,18144 -150071,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2,0,0.17000534,18593 -150074,CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1,0,0.32297862,8598 -150076,CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccco4)CC3)c(C)o2)cc1,0,0.292182,10135 -150105,CCOC(=O)C1CCCN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,0,0.2042844,15989 -150121,CCOC(=O)N1CCN(C(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)CC1,0,0.19135682,16989 -150122,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccc(Cl)cc21,0,0.22285467,14630 -150128,C=CCNC(=O)c1sc(=S)n(-c2ccc(C(=O)OCC)cc2)c1N,0,0.32356808,8567 -150133,Cn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.28041482,10807 -150177,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C,0,0.24510111,13101 -150195,CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.08322592,23553 -150203,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2)cc1,0,0.14884166,20140 -150298,CCOC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.16747357,18789 -150369,CC1CC(=O)Nc2ccccc2S1(=O)=O,0,0.2773235,10985 -150378,COc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)c1,0,0.32124317,8679 -150385,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCOC(C)C)o1,0,0.10167844,22863 -150388,COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(C)c(=O)c2cc1OC,0,0.23057058,14105 -150398,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.20334956,16067 -150407,OCc1nc(CO)n(Cc2ccccc2)n1,0,0.2671297,11613 -150438,COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18338884,17554 -150447,CC(=O)Nc1cccc(C(=O)Oc2cccc(C)c2)c1O,0,0.4440366,4431 -150478,CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC)cc1)C2=O,0,0.23973748,13458 -150509,COc1ccc(N2C(=O)CCC(C(=O)N3CCOCC3)C2c2ccc(F)cc2)cc1,0,0.11425229,22301 -150513,CCc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.4658621,3912 -150517,CCCCN(C)C(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.20447128,15969 -150552,O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1,0,0.18512903,17442 -150577,CC(=O)n1nc(-c2ccco2)nc1N,0,0.2348385,13820 -150597,COc1ccc(OC)c(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1,0,0.48145023,3600 -150618,CCCNC(=O)Cn1cnc2sc(C(=O)NCCN(CC)CC)c(C)c2c1=O,0,0.18231215,17650 -150639,CCOC(=O)C1CCCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)C1,0,0.41382477,5269 -150642,COc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)c(OC)c1,0,0.40238583,5632 -150674,COc1ccc(OC)c(C2C(C(=O)N(C)C)=C(C)Nc3nc4ccccc4n32)c1,0,0.5197491,2873 -150720,CC(C)CCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12,0,0.11177402,22421 -150723,CC(C)Sc1ncnc2c1oc1ccccc12,0,0.35227135,7341 -150729,CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1CC,0,0.23996535,13444 -150841,Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3cccs3)sc2c1,0,0.30907857,9248 -150847,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1Cl,0,0.16371603,19055 -150857,COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1,0,0.3907164,5988 -150880,COc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.3386024,7895 -150897,CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.30223063,9600 -150916,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1ccccn1,0,0.31489468,8994 -150934,CCOC(=O)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1,0,0.2536565,12473 -150958,CC1CCCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,0,0.18417169,17513 -150971,Clc1cc(Cl)c2nc(N3CCCCC3)sc2c1,0,0.36626172,6805 -150980,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.15708876,19554 -150991,Cc1ccc(Cl)cc1NC(=O)c1ocnc1C,0,0.4232463,4980 -151032,Cc1cc(C)c(S(=O)(=O)Nc2cccc3nsnc23)c(C)c1,0,0.44283283,4460 -151066,CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.15712678,19552 -151068,COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1,0,0.46284887,3992 -151069,CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.30889,9256 -151079,CC(C)CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.16798301,18754 -151086,O=C1N2CCSC2=NC1(Nc1ccccn1)C(F)(F)F,0,0.14321306,20524 -151094,CCOC(=O)c1sc(C(=O)OCC)c(OCCO)c1OCCO,0,0.3311061,8203 -151113,CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)noc1C,0,0.35809395,7118 -151122,CCOCCCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.09292575,23219 -151125,CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.50988704,3047 -151162,CC(C)OC(=O)c1cc2ccccc2oc1=O,0,0.24283376,13247 -151174,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.13846381,20875 -151189,CCOc1ncccc1C(=O)Nc1ccc(Cl)cc1,0,0.31352785,9059 -151227,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1,0,0.38251188,6240 -151250,COc1cccc(CNC(=O)Nc2cccs2)c1,0,0.27231282,11292 -151300,COC(=O)CC1SC(=O)NC1=Nc1ccc(C)cc1,0,0.16180961,19217 -151303,CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1,0,0.11849674,22078 -151318,CCCCN(CC)CCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.07752539,23699 -151327,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2Cl)CC1,0,0.2541605,12441 -151333,CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.09797279,23006 -151344,CCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)N(C(C)=O)c1ccc(C(N)=O)cc1,0,0.32497397,8486 -151346,Cc1ccc(S(=O)(=O)NCCCCCC(=O)N(C)C)cc1,0,0.19377536,16789 -151379,COc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)c(=O)c4c3c3ccccc3n4C)CC2)cc1,0,0.3564306,7176 -151396,Cc1[nH]c(=S)[nH]c(=O)c1CCOc1ccccc1,0,0.36343977,6912 -151404,Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1,0,0.30161932,9640 -151448,COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1,0,0.31367448,9050 -151465,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(F)cc1,0,0.1351928,21107 -151479,CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1,0,0.12054706,21974 -151499,CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1cccc(C)c1,0,0.26552755,11730 -151538,CSC1=NCCN1C(=O)c1cccc(C(F)(F)F)c1,0,0.1720136,18430 -151556,COc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)c(OC)c1,0,0.071657136,23836 -151576,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.19310282,16838 -151584,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1,0,0.34911937,7452 -151586,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1,0,0.41840905,5126 -151604,Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1,0,0.18889296,17179 -151621,Nc1nc(Cn2nnc(-c3ccccc3F)n2)nc(N2CCOCC2)n1,0,0.3442432,7649 -151632,Cc1nnc2ccc3ccccc3n12,0,0.28772417,10371 -151633,COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.13595478,21051 -151645,COc1cccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)no2)c1,0,0.44861534,4314 -151649,Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1,0,0.20041893,16273 -151687,O=S(=O)(NCc1ccc(Cl)cc1)c1cnc[nH]1,0,0.27167764,11325 -151704,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1C,0,0.4562058,4136 -151707,Cc1cc(C(=O)NC(C)C)on1,0,0.218306,14949 -151748,CCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N1Cc1ccc(C)cc1,0,0.21336885,15264 -151751,CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1,0,0.30476418,9465 -151752,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cccc1F,0,0.064596996,23965 -151755,CCOC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)nn1,0,0.16323495,19095 -151756,CCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.20706484,15753 -151771,O=C(NCCCN1CCN(c2ccccc2)CC1)Nc1ccccc1C(F)(F)F,0,0.19356719,16800 -151777,COc1cccc(C2=NOC(C(=O)Nc3cccnc3)C2)c1,0,0.40017363,5697 -151830,O=S(=O)(c1cccc2nsnc12)N1CCCC1,0,0.13510217,21112 -151833,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.24218312,13291 -151837,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCC1CCCO1,0,0.08408818,23525 -151838,COc1cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc(OC)c1,0,0.14373767,20492 -151855,CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1,0,0.09272586,23223 -151876,CCc1nnc(NC(=O)NCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.07239427,23814 -151889,CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cccc(OC)c3)ccc21,0,0.28594404,10454 -151900,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.29048637,10228 -151909,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccco2)on1,0,0.5462088,2454 -151916,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.25902632,12153 -151996,CCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1-c1ccccc1OC,0,0.13967854,20792 -151999,CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.15830608,19478 -152013,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.2430847,13226 -152031,CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.27337947,11224 -152060,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.17010029,18584 -152068,Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C,0,0.27252,11281 -152087,COc1cc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc(OC)c1OC,0,0.57816213,2016 -152130,Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.14313357,20527 -152142,CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(CC)cc2)nc2n[nH]c(C)c2c1=N,0,0.612556,1588 -152157,Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1,0,0.484992,3523 -152160,O=c1[nH]c(Nc2ccccc2)cc2ccccc12,0,0.59824187,1756 -152204,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.43040976,4782 -152224,Cc1cc(Nc2ccc(Cl)cc2)n2nnnc2n1,0,0.3023104,9598 -152279,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC,0,0.14949054,20103 -152282,CCOC(=O)C1CCN(C(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.14980564,20077 -152287,CSc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2,0,0.5919865,1847 -152291,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2,0,0.21117671,15414 -152303,CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1C,0,0.23542973,13772 -152321,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1F,0,0.18991864,17082 -152324,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCC1CCCO1,0,0.108331285,22569 -152326,CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.23254116,13972 -152327,CCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1,0,0.22964305,14172 -152328,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(C)Cc2ccccc2)C1,0,0.25618666,12323 -152330,OCC#CCSc1nnc(-c2ccc(Br)cc2)o1,0,0.16953,18636 -152346,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.19966199,16334 -152350,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1,0,0.21510237,15156 -152374,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(NC(C)=O)ccc2OC)CC1,0,0.13302645,21246 -152401,CCOC(=O)c1ccc2nc3c(cc2c1)CCS3,0,0.33574924,8015 -152409,Cc1ccccc1CSc1ncc(C#N)c(N)n1,0,0.45198172,4238 -152425,COc1ccc(OC)c(-c2cc(C(=O)NCCN3CCOCC3)no2)c1,0,0.32761902,8352 -152434,CCOC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.16575287,18913 -152441,COc1ccc(N(C(=O)c2cccc(OC)c2OC)C2C=CS(=O)(=O)C2)cc1,0,0.2449275,13115 -152464,FC(F)Sc1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.5133997,2972 -152484,CS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.21704067,15022 -152497,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1,1,0.7599333,434 -152498,CC(=O)SCC(=O)N=c1sc2cc(F)ccc2n1C,0,0.21009897,15500 -152517,Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3079784,9295 -152538,O=c1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccco1,0,0.46387163,3971 -152555,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O,0,0.5008155,3227 -152560,Cc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1,0,0.111444935,22438 -152586,O=C(O)CCC(=O)C(=O)O,0,0.1816828,17705 -152592,C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OP(=O)(O)O,0,0.38460788,6182 -152600,CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12,0,0.2919079,10149 -152611,CNCCC=C1c2ccccc2CCc2ccccc21,0,0.67261046,1018 -152612,CNCCC=C1c2ccccc2CCc2ccccc21,0,0.67261046,1019 -152620,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0,0.45056257,4268 -152642,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1,0,0.42265168,5003 -152645,Cc1ccc(N)c(C(=O)CCCCC(=O)O)c1,0,0.20381579,16029 -152649,N#Cc1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.18374677,17529 -152658,CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12,0,0.39346266,5898 -152662,CCC(C)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC,0,0.22331646,14597 -152664,CCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1,0,0.084703386,23513 -152665,Cc1cc(C(=O)NCc2ccccc2Br)no1,0,0.20701425,15755 -152682,O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccccn1,0,0.32550022,8455 -152686,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccn1,0,0.21986459,14842 -152715,Cc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1Cl,0,0.48674273,3487 -152739,COCCn1c(C)cc(C(=O)CSc2nnc(C)s2)c1C,0,0.17486319,18190 -152740,CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.30235475,9595 -152748,COc1ccc(NC(=O)CSC2CCCCC2)cc1,0,0.23557219,13766 -152753,CC(=O)Nc1cc2c(cc1C(=O)c1ccc(C)cc1)OCCO2,0,0.48197213,3586 -152754,CCOc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F,0,0.4123262,5309 -152757,CCCOc1ccc(OCCSc2ncccn2)cc1,0,0.19770105,16500 -152758,OCCNc1nc2ccc(Cl)cc2[nH]1,0,0.6720001,1022 -152764,CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.3322523,8164 -152779,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1,0,0.1683165,18726 -152780,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.100391276,22923 -152785,COc1ccccc1NC(=O)NC(N)=O,0,0.1636995,19058 -152787,COc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.30608976,9398 -152791,CCCN1C(=O)C(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C(C(=O)OC)=C1C,0,0.2486374,12847 -152802,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1,0,0.41216305,5315 -152812,CCc1cc2c(SCC(=O)c3cccs3)ncnc2s1,0,0.37865275,6359 -152816,CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O,0,0.11841399,22085 -152822,CCOC(=O)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1,0,0.20647483,15803 -152825,CSc1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,0,0.22540346,14454 -152829,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.19476935,16712 -152832,Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1OCC(N)=O,0,0.16054271,19308 -152843,CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.4535537,4195 -152846,CCOC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(OCC)ccc1OCC,0,0.17758928,18013 -152869,O=C(c1ccncc1)c1ccc(Br)cc1,0,0.35617283,7186 -152877,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1,0,0.23713487,13647 -152879,Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1,0,0.1916324,16968 -152913,COc1ccccc1-n1nnnc1SCC(=O)NC1CCCC1,0,0.20611835,15828 -152916,CCSc1nnc(NC(=O)c2cccnc2)s1,0,0.19419824,16759 -152929,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.2158918,15100 -152936,Cc1c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c(=O)n(-c2ccccc2)n1C,0,0.14062148,20731 -152964,CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1,0,0.13933635,20814 -152968,CC(=O)Nc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.381816,6262 -152986,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.16997012,18598 -152987,CC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1,0,0.14921823,20118 -152991,COc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.15512213,19691 -152993,O=S(=O)(NCCc1ccncc1)c1cc(Br)ccc1F,0,0.26213792,11947 -152994,CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1,0,0.22724374,14339 -153018,Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1,0,0.48384553,3545 -153024,CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.31650642,8903 -153025,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)Nc1c(C)cccc1C,0,0.37522706,6460 -153028,COc1ccc2c(c1)c1ccccc1n2C,0,0.5583225,2276 -153029,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.11782832,22116 -153037,Cc1c(C(=O)N2CC(C)OC(C)C2)oc2ccccc12,0,0.25157657,12611 -153066,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.14818147,20186 -153085,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1,0,0.36358786,6905 -153098,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3)on2)C1,0,0.20572682,15860 -153100,Cn1cnc2c1c(=O)n(Cc1c(Cl)cccc1Cl)c(=O)n2C,0,0.32690918,8384 -153110,COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.2989582,9778 -153122,COC(=O)Cc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,0,0.08982797,23336 -153126,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1C,0,0.5149666,2933 -153138,Cc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)c(C)c1,0,0.1967755,16572 -153141,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccccc1,0,0.18668,17340 -153162,CC1(C)NC(=O)N(CCCCOc2cccc(C(F)(F)F)c2)C1=O,0,0.23693468,13664 -153171,COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.2550025,12387 -153214,CN1CCC(NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.18682733,17328 -153215,O=C(CCc1ccccc1)Nc1ccc(Cl)cn1,1,0.32482246,8495 -153241,O=C(NCCCN1CCOCC1)c1cccs1,0,0.23809844,13578 -153249,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(CCC#N)CC2)cc1,0,0.23376001,13888 -153255,N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1,0,0.28508997,10499 -153269,O=C(NCc1ccncc1)Nc1ccc(F)cc1,0,0.21373004,15243 -153304,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,0,0.22459714,14508 -153306,CCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12,0,0.26612732,11692 -153307,CCOCC(=O)N1CCc2ccccc21,0,0.16917384,18667 -153328,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)cc1C,0,0.25514713,12379 -153337,Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1,0,0.4607341,4037 -153373,CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.15808344,19496 -153378,CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,0,0.1972024,16542 -153387,O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1,0,0.20050327,16267 -153405,C=CCSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1,0,0.38396868,6197 -153413,Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1,0,0.30099034,9674 -153417,CCCN(CC1CC1)C(=O)Nc1ccccc1C,0,0.17702508,18045 -153437,CNC(=O)c1ccccc1-c1ccccc1,0,0.31530574,8969 -153444,COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C,0,0.4546884,4167 -153455,CSc1nc2ccccc2n1Cc1cccc(F)c1,0,0.36559996,6827 -153465,CCCn1nnc(NC(=O)COc2ccccc2Cl)n1,0,0.20880972,15604 -153469,CCOc1cccc(C(=O)Nc2ccccc2OC(F)F)c1,0,0.38686454,6112 -153470,c1ccc2c(CNn3cnnc3)cccc2c1,0,0.2706338,11379 -153471,Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1,0,0.33072758,8228 -153493,CCN(CC)S(=O)(=O)c1cccc2nsnc12,0,0.22007954,14820 -153547,CC1CCc2ccccc2N1C(=O)c1cccs1,0,0.29938442,9754 -153575,CN1CCN(CCC(=O)Nc2ccccc2Cl)CC1,0,0.24016404,13433 -153583,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Br)o1,0,0.20507886,15920 -153598,CCOC(=O)CC(=O)CSc1ncc(C(=O)OCC)c(N)n1,0,0.19247161,16894 -153606,COC(=O)COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl,0,0.06236281,23989 -153645,O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1,0,0.26636603,11672 -153676,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1,0,0.09194624,23259 -153704,CC(=O)c1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1,0,0.1815556,17719 -153733,Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1,1,0.52468044,2805 -153756,CCOc1cc(C(N)=O)cc(OCC)c1OCC,0,0.3215546,8657 -153768,CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1,0,0.42359847,4967 -153772,N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccco1,0,0.42788237,4852 -153783,Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(F)cc3)n2)c1,0,0.22897765,14209 -153804,COc1ccc(C)cc1S(=O)(=O)N(CC(N)=O)Cc1ccccc1,0,0.17778113,17990 -153820,COc1cccc(OC)c1C(=O)N1CCOCC1,0,0.16908862,18675 -153836,Cc1cc(C)c(C)c(OCC(=O)NCC2CCCO2)c1,0,0.19390495,16780 -153869,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cccc2)cc1,0,0.33845094,7900 -153885,COc1ccc(C(=O)NCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.3128061,9090 -153911,COc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.41220236,5313 -153916,CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,0,0.17237383,18402 -153945,CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1,0,0.124866,21721 -153957,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1Cl,0,0.13623698,21033 -153984,Cc1ccc(C(=O)NCc2occc2C(=O)O)o1,0,0.095422745,23119 -153990,CC(=O)OCc1cc(=O)n(C)c(=O)n1C,0,0.112294696,22396 -154010,COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.29591015,9929 -154025,Cc1cccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.22017786,14809 -154030,COc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C,0,0.41096824,5364 -154040,Cc1cccnc1-n1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.34452283,7642 -154053,CSc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1,0,0.25603178,12335 -154073,COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,0,0.29599583,9924 -154083,CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1,0,0.15366788,19788 -154088,CCc1sc(C(=O)NC)cc1Br,0,0.25610897,12329 -154095,CCc1cc2c(=O)n(-c3ccccc3)cnc2s1,0,0.44921044,4305 -154116,COC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.19163676,16967 -154133,O=C(O)C1CC(=O)N(Cc2ccccc2)C1,0,0.1903049,17055 -154136,CC(=O)Nc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.22642447,14381 -154138,Cc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1,0,0.07711683,23714 -154144,CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.36131126,6998 -154181,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.21301545,15293 -154216,CS(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.509487,3059 -154219,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1C,0,0.25959834,12121 -154223,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2)CC1,0,0.22125565,14733 -154250,CC1(C)CC(=O)c2sc(N)nc2C1,0,0.19456698,16727 -154280,CCOC(=O)Cc1csc(NC(=O)c2ccc(C)o2)n1,0,0.29597527,9925 -154281,O=C(Nc1ccccc1)NC1CS(=O)(=O)CC1O,0,0.18107322,17755 -154282,CCCOc1ccc(N2C(=O)CC(N3CCCC(C(=O)N4CCCC4)C3)C2=O)cc1,0,0.10225556,22836 -154286,COc1cccc(-c2csc(NC(C)=O)n2)c1,0,0.30525634,9443 -154295,CCOC(=O)c1c(C)nc2c(C#N)cnn2c1C,0,0.33303612,8132 -154323,COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC,0,0.4031215,5610 -154337,CCCC(=O)NC1C2CC3CC(C2)CC1C3,0,0.36254266,6948 -154344,CNC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O,0,0.2505074,12689 -154363,CCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O,0,0.4134991,5278 -154395,COc1ccc(N2C(=O)CSC23CCCCC3)cc1,0,0.21868935,14926 -154411,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1cccnc1,0,0.1605753,19306 -154439,O=C(Nc1cccnc1)c1ccc(Br)s1,0,0.2824416,10674 -154456,CC(=O)NCCSCCNC(C)=O,0,0.1787033,17925 -154464,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.17961513,17862 -154511,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Cl)cc1,0,0.23967966,13464 -154516,COc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.13135178,21346 -154520,CCOC(=O)c1cc(C)n(CCc2ccccc2)c1C,0,0.29017884,10246 -154528,CCCCc1nc2ccccc2c(=O)n1-c1ccc(O)cc1,0,0.33690512,7971 -154531,Cc1cc(Cl)cc(Br)c1OCCCCn1cncn1,0,0.3168144,8887 -154546,CCC(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.097518995,23028 -154562,O=C(O)Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.18477772,17469 -154572,CCCNCc1cc(OCC)c(OCC(N)=O)cc1Br,0,0.24442935,13148 -154575,O=C(Nc1cccc(Cl)c1)c1ccncc1,0,0.27422932,11175 -154600,Fc1ccccc1OCCSc1nc2ccccc2o1,0,0.34515452,7617 -154643,COc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.20476797,15940 -154644,O=C(c1ccc(COc2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.436534,4624 -154675,COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.16959241,18633 -154696,Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1,0,0.4590504,4078 -154707,CC(C)COc1ccc(C(=O)NCc2ccco2)cc1,0,0.1975424,16515 -154714,CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07327461,23795 -154741,CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O,0,0.2258869,14420 -154746,COCCN1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.30663192,9364 -154753,Nc1nc(SCc2ccccc2)ns1,0,0.24625033,13011 -154797,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1,0,0.13714583,20964 -154799,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)C1,0,0.36671907,6790 -154806,CC(Sc1ccccn1)C(=O)Nc1ccccc1,0,0.22143678,14719 -154837,O=C1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CN1,0,0.13427146,21178 -154839,Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)c(C)c2cc1C,0,0.41451213,5250 -154843,Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCC(=O)O)c1C,0,0.20513107,15913 -154867,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1,0,0.44694835,4354 -154901,Fc1ccccc1CSc1nnnn1-c1ccc2c(c1)OCO2,0,0.14389731,20479 -154907,CCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1,0,0.466092,3904 -154913,C=CCNC(=O)c1ccc(Cl)cc1Cl,0,0.20469654,15949 -154917,O=C(O)CCC1COc2ccccc2O1,0,0.20529802,15893 -154930,CCCCCc1c(C)nc(SCC(=O)O)[nH]c1=O,0,0.067173675,23928 -154938,CC(C)CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.25120285,12641 -154942,Cc1c(C(=O)NCc2ccccn2)oc2ccccc12,0,0.25344524,12488 -154947,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc12,0,0.18205775,17670 -154968,COc1ccc(C(=O)NCC(=O)O)cc1,0,0.14655977,20286 -154970,COc1ccc(OCC(O)CON2C(=O)c3ccccc3C2=O)cc1,0,0.20726909,15741 -154999,O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.29970053,9733 -155000,Cc1ccnc(N(C(=O)c2cccs2)C(=O)c2cccs2)c1,0,0.26419735,11815 -155005,COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)c1,0,0.22743268,14325 -155017,COc1ccc(C)cc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.3024864,9585 -155020,COCC(C)NC(=O)c1cccc(Cl)c1,0,0.22715749,14343 -155037,O=C(NCc1ccco1)c1cccc(F)c1,0,0.17544915,18150 -155043,O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(F)cc1,0,0.122666724,21867 -155050,CC(=O)CCc1ccc(OCCCCn2cncn2)cc1,0,0.15360609,19794 -155053,CCOC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.2298834,14150 -155064,NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1,0,0.10904236,22544 -155068,COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.22963774,14173 -155093,COC(=O)CNC(=O)Cc1c(F)cccc1Cl,0,0.07934887,23649 -155095,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.22913085,14201 -155097,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1N,0,0.5256524,2789 -155103,O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Br)cc1,0,0.13614038,21038 -155106,Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c(=O)[nH]2)cc1,0,0.13336149,21227 -155123,CCOc1ccc(Oc2nc(NCC(C)C)nc(N(C)C)n2)nn1,0,0.35626513,7182 -155124,CCOc1cc(C(=O)NCC2CCCO2)cc(OCC)c1OCC,0,0.253866,12455 -155127,CCOC(=O)c1ccc(NC(=O)CC2COc3ccccc3O2)cc1,0,0.18621385,17368 -155128,COc1ccc(C)cc1NC(=O)CSc1nc(SC)ns1,0,0.28483838,10517 -155141,CN(C)C(=O)CSc1nc(SCC(=O)N(C)C)n(-c2ccccc2)n1,0,0.20792088,15675 -155152,COc1ccc2nc(C)c3cc(C)oc3c2c1,0,0.67341584,1007 -155153,COc1cc(NC(=O)c2ncn[nH]2)cc(OC)c1OC,0,0.3941766,5879 -155159,COc1ccc(NC(=O)CSc2[nH]c(=O)cc(C)c2C#N)cc1OC,0,0.3622983,6954 -155173,CCS(=O)(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1,0,0.16288988,19121 -155180,Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1,0,0.60822576,1634 -155191,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1C,0,0.25963944,12117 -155199,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.10748914,22617 -155215,CCc1sc(NS(C)(=O)=O)nc1-c1ccccc1,0,0.28919783,10287 -155239,CCOCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.16852957,18717 -155281,Cc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C,0,0.34587365,7593 -155286,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC,0,0.40535846,5547 -155321,Cc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,0,0.10034395,22925 -155343,COc1cccc(NC(=O)c2nc3ncccn3n2)c1,0,0.3455605,7603 -155348,CCc1ccc(N(C(C)=O)C2C=CS(=O)(=O)C2)cc1,0,0.14682463,20268 -155356,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.2876218,10380 -155383,COC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1,0,0.17110768,18508 -155417,CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1OC,0,0.2565573,12290 -155419,C=CCn1c(SCC(N)=O)nc(C)cc1=O,0,0.14699925,20253 -155436,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCOCC1,0,0.24641456,13001 -155443,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.14461438,20433 -155487,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.20547225,15879 -155498,CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2,0,0.30546486,9432 -155500,COc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.34370005,7674 -155507,O=C1CC(Sc2nnc(-c3ccccc3)o2)C(=O)N1c1ccccc1,1,0.48336828,3559 -155508,CCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(COC)c32)c2ccccc21,0,0.17766494,18005 -155515,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)n1,0,0.15815073,19492 -155531,O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1,0,0.23789495,13593 -155543,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12,0,0.42023915,5074 -155576,CCC1=Nc2ccccc2-c2nnc(SC)nc2O1,0,0.26458538,11787 -155582,CCN1C(=O)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O,0,0.1459421,20327 -155587,O=c1[nH]cnc2scc(-c3ccc(F)cc3)c12,0,0.43042368,4781 -155608,CCCCOc1nc(N)nc(-c2ccccc2)n1,0,0.26887357,11493 -155633,O=C(COc1ccc(Br)cc1Cl)N1CCCC1,0,0.11631384,22190 -155639,CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1,0,0.1946464,16717 -155659,O=C(Nc1nnc(C(F)(F)F)s1)c1cccnc1,0,0.17070836,18536 -155668,CCC(C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1,0,0.3729168,6555 -155683,COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1Br,0,0.20868862,15614 -155690,Cc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1,0,0.2372742,13640 -155691,CCc1c(O)nc(SCC(=O)Nc2ccccc2C)[nH]c1=O,0,0.12981805,21429 -155700,O=C(O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.26405814,11826 -155703,CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1,0,0.16105725,19279 -155729,CC(C)(C)c1nc2scc(-c3cccs3)c2c(=O)o1,0,0.48445725,3534 -155752,COc1cc(NC(=O)c2cnn3c(C)cc(C)nc23)c(OC)cc1Cl,0,0.6258544,1434 -155760,COCc1nnc(NC(=O)c2cccs2)s1,0,0.25191516,12578 -155796,Cc1cc(C(=O)Nc2cccnc2)no1,0,0.239313,13488 -155831,Cc1ccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)no2)cc1,0,0.5316766,2677 -155839,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1Br,0,0.2452097,13092 -155840,COC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1,0,0.06733657,23925 -155883,CC(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl,0,0.17269212,18379 -155898,OCCN(Cc1ccccc1)Cc1cccc(F)c1,0,0.29316542,10087 -155911,COc1ccc(-c2nc3nc(C)cc(C)n3n2)cc1,0,0.28209722,10703 -155922,Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.16140771,19246 -155923,CCCCOC(=O)C1Cc2ccccc2C(=O)O1,0,0.15762544,19523 -155925,CCS(=O)(=O)NCCCc1ccccc1,0,0.17023142,18575 -155953,c1ccc(NCCCNc2ccccc2)cc1,0,0.36965293,6690 -155959,CCn1cnc2cc(NCc3nc4ccccc4n3C)ccc21,0,0.62396425,1454 -155992,O=C(Oc1ccc(Br)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.25256273,12537 -155993,COC(=O)c1ccccc1COn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.3342431,8095 -156008,COc1cc(C(N)=O)cc(Br)c1OC,0,0.2973195,9865 -156009,Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,0,0.22134769,14726 -156034,CC(C)Oc1ccc(NC(=O)c2ccncc2)cc1,0,0.20392658,16020 -156036,Cc1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.17675245,18059 -156040,CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C,0,0.29863384,9791 -156052,COC(=O)CSc1nnnn1-c1cccc2ccccc12,0,0.093358405,23200 -156093,CCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCC1,0,0.08682269,23442 -156097,CC1CN(C(=O)C(C)N2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.13769895,20934 -156108,CC1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC(C)O1,0,0.24001539,13439 -156115,Cc1cc2nc3c(nc2cc1C)C1(C(=O)O)CCC3(C)C1(C)C,0,0.19058748,17032 -156126,COCc1nnc(NC(=O)CCCOc2ccccc2)s1,0,0.26145148,11996 -156131,COc1ccc(OC)c(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.2046694,15952 -156141,CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.5201426,2868 -156152,CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.60164934,1719 -156164,CCOC(=O)c1cc(NC(=O)c2cnccn2)cc(C(=O)OCC)c1,0,0.23798925,13587 -156170,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.16685309,18836 -156171,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1,0,0.405178,5550 -156175,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,0,0.20587885,15851 -156184,COC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O,0,0.123334065,21819 -156195,CCN(CC)S(=O)(=O)c1cccc2nonc12,0,0.2605082,12052 -156200,CCOC(=O)c1oc2c(O)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.43266416,4717 -156241,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccc(C)n1,0,0.36195937,6967 -156263,CNC(=O)c1cc2c(s1)CCCCCC2,0,0.32323843,8587 -156290,CS(=O)(=O)N(CC(N)=O)Cc1ccc(Cl)cc1,0,0.15432623,19739 -156296,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.32717806,8376 -156317,CCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.18109126,17752 -156327,CCc1ccc(C(=O)NCc2cccs2)s1,0,0.1457633,20339 -156350,O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1,0,0.5352783,2610 -156361,CC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1,0,0.22066583,14772 -156365,CS(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1,0,0.21194057,15357 -156393,O=C(CN1CCOCC1)NC1CC2CCC1C2,0,0.19144867,16982 -156400,COC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.16372307,19054 -156426,COCCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.24762273,12910 -156433,O=C(O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.14695613,20255 -156478,Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1,0,0.090192996,23324 -156484,COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1,0,0.17243963,18398 -156507,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,0,0.24129108,13357 -156522,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.22213702,14675 -156525,Cc1ccnc(NS(=O)(=O)c2cccs2)c1,0,0.22758247,14312 -156526,CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1,0,0.09139744,23283 -156527,COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.78736836,330 -156538,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(C)=O)n2C,0,0.40775606,5472 -156545,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14004631,20762 -156572,COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1,0,0.2727904,11268 -156577,CC(=O)c1nc(N2C(=O)C3CC=C(C)CC3C2=O)sc1C,0,0.19145268,16981 -156583,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.15051344,20019 -156593,CC(=O)Nc1cccc(N2CCCC2=O)c1,0,0.20516752,15908 -156594,COc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1,0,0.26977748,11435 -156613,C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.2641437,11822 -156620,CCOc1ccccc1C(=O)N1CCCCC1C,0,0.3039986,9497 -156623,CCC(=O)Nc1nc(OC)cc(OC)n1,0,0.2985819,9795 -156648,CC(Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14019202,20755 -156652,COC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)N(C)C)c1C,0,0.20842774,15636 -156691,COc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1OC,0,0.36448318,6874 -156697,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.14003424,20763 -156699,CC(=O)N(C)c1ccc(OCC(O)COc2ccc(N(C)C(C)=O)cc2)cc1,0,0.0979189,23008 -156710,Brc1ccccc1-c1nnc(-c2cccnc2)o1,0,0.42799369,4848 -156717,Cc1ccc(S(=O)(=O)N(C)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.31014585,9186 -156723,CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1,0,0.2520774,12565 -156727,CC1=C(C(=O)OC(C)C)C(c2cccs2)N2C(=O)CCSC2=N1,0,0.18993975,17080 -156760,Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CC(C)C2,0,0.6188497,1516 -156773,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(F)c1,0,0.124798596,21726 -156806,CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O,0,0.35450166,7253 -156810,C=CCn1cnc2c(NCc3ccccc3)ncnc21,0,0.2658548,11710 -156816,Cc1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.21216772,15348 -156833,CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.14688891,20264 -156895,O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1,0,0.25042668,12696 -156897,CCOC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.32720852,8375 -156949,Clc1cc(Br)ccc1OCCn1ccnc1,0,0.30347514,9532 -156954,O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1,0,0.17742218,18023 -156978,CCn1cc(Br)c(C(=O)N(C)Cc2ccccc2)n1,0,0.2725402,11280 -156990,Cn1c(=O)cc(-c2ccccc2)c2ccccc21,0,0.50251424,3197 -157014,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccccc4)on3)n2)cc1,0,0.5445596,2482 -157017,CS(=O)(=O)N(CC(=O)O)c1ccc(Oc2ccccc2)cc1,0,0.25714117,12247 -157021,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.19302973,16846 -157058,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)c(OC)c2)C1,0,0.18599096,17383 -157068,OCCNCc1ccc(OC2CCCC2)cc1,0,0.29043606,10233 -157087,COc1ccccc1CN1CCN(C(=O)COc2ccccc2)CC1,0,0.14786978,20210 -157092,Cc1cc(C)c(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1,0,0.49015936,3419 -157105,COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,0,0.5183601,2887 -157114,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2C)cc1C,0,0.250072,12726 -157117,O=C(NCc1cccc(Cl)c1)c1cnccn1,0,0.2165763,15052 -157131,COc1ccc(NC(=O)C2OCCc3ccccc32)c(OC)c1,0,0.3233965,8579 -157132,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccncc2)cc1,0,0.24756981,12914 -157158,O=C(NCCOc1ccccc1)c1ncn[nH]1,0,0.23864205,13538 -157169,O=C(Nc1ccon1)c1cccc(C(F)(F)F)c1,0,0.2783213,10916 -157170,CCOCC(=O)Nc1nnc(COCC)s1,0,0.16657057,18854 -157187,CS(=O)(=O)c1ccc(N2CCN(C3CC(=O)NC3=O)CC2)cc1,0,0.19242989,16897 -157201,Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1C,0,0.18154505,17721 -157202,COC(=O)CNc1nc(OC)nc(N(C)C)n1,0,0.14204311,20605 -157243,O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccccc1,0,0.46706963,3878 -157260,CCOc1ccc(NC(=O)NCCN2C(C)CCCC2C)cc1,0,0.27898768,10882 -157261,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC(F)(F)C(F)F)c1,0,0.19843987,16429 -157264,Cc1nc2c([nH]c3ccc(Br)cc32)s1,0,0.4852764,3518 -157276,COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.22591376,14417 -157278,COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O,0,0.14754644,20227 -157300,CCOC(=O)c1cc(NC(=O)c2c(C)noc2C)cc(C(=O)OCC)c1,0,0.34017447,7817 -157317,Cc1ccc(-c2nn(CC(=O)NCCN3CCOCC3)c(=O)c3ccccc23)cc1,0,0.14710496,20247 -157320,Cc1ccc(OCC(=O)N2CCCCC2)c(Br)c1,0,0.12366062,21800 -157337,NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.19894561,16389 -157347,O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2,0,0.535166,2616 -157354,O=C(NCc1ccccn1)c1ccccc1Cl,0,0.20767097,15695 -157363,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1,0,0.2504536,12692 -157365,Cc1nn2c(-c3ccccc3)nnc2c2ccccc12,0,0.54411983,2490 -157388,COc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC,0,0.40130612,5660 -157418,CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O,0,0.25829843,12192 -157431,CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1,0,0.14227341,20587 -157442,Cc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.2394511,13481 -157468,Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl,0,0.21943258,14871 -157489,COCCNC(=O)c1cc2cc(Br)cc(OC)c2oc1=O,0,0.32466233,8504 -157499,CCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1,0,0.1765424,18071 -157500,CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.3684123,6728 -157510,COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1,0,0.19988413,16318 -157523,CCC(CC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.09559514,23109 -157529,CC(C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.3438192,7668 -157530,O=C(Nc1nncs1)Oc1ccccc1,0,0.27367285,11209 -157544,CSc1nc(NC(C)C)nc(N2CCOCC2)n1,0,0.18841344,17215 -157574,COc1cccc2cc(C(=O)n3ccc(C)n3)c(=O)oc12,0,0.30578217,9413 -157579,C=CCN(c1ccc(C(N)=O)cc1)S(C)(=O)=O,0,0.2580178,12205 -157581,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,0,0.34496033,7633 -157605,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)CC1,0,0.18304327,17581 -157607,CCCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1,0,0.4028441,5621 -157635,COCC(=O)Nc1nc2ccc(C)cc2s1,0,0.24934714,12780 -157642,CCOC(=O)N1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,0,0.26697853,11630 -157644,CCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1,0,0.2668619,11640 -157645,OCCN(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1,0,0.3310364,8207 -157647,CC1CCCC(C)N1C(=O)c1cc(F)c(F)cc1Cl,0,0.26486418,11766 -157656,COCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.33871967,7890 -157681,COCC(=O)NC(c1ccccc1)c1ccccc1,0,0.20846209,15630 -157689,CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.71624535,688 -157690,O=C(O)CCSc1nnc(-c2ccncc2)n1-c1ccccc1,0,0.19790502,16474 -157692,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1,0,0.14414296,20460 -157697,O=C(O)CCCC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.073464364,23792 -157741,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Br)o1,0,0.22698207,14352 -157745,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)CC1,0,0.30773225,9311 -157746,O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.16479726,18984 -157758,CCCCS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.15671983,19569 -157759,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cccc1c32,0,0.4427027,4465 -157766,COc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1,0,0.28024647,10814 -157769,COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cccc(OC)c1OC,0,0.19064242,17027 -157815,COc1ccc2oc(=O)c(C(=O)O)cc2c1,0,0.113042295,22370 -157836,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C)on1,0,0.20055437,16262 -157853,CCOCC(=O)N1CCCC(C(=O)OCC)C1,0,0.14977458,20082 -157872,CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.5328815,2663 -157873,Cc1ccc(SCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1,0,0.09680466,23059 -157907,COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1C,0,0.44702983,4352 -157924,CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O,0,0.16067398,19295 -157950,CC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,0,0.3352389,8039 -157967,Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,0,0.19180836,16950 -157977,Clc1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)c(Cl)c1,0,0.5292939,2714 -157987,C=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21,0,0.33082083,8223 -157988,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.3156333,8952 -157991,CCOc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,0,0.2951281,9980 -157999,CC(C)Cc1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.17157623,18476 -158007,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.2621106,11950 -158016,O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.17409495,18251 -158024,O=C(NCc1nc(-c2ccccc2)no1)c1cccs1,0,0.13523215,21103 -158026,COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F,0,0.3826592,6233 -158097,NC(=O)c1ccc(-n2nnnc2Oc2ccccc2)cc1,0,0.34553197,7604 -158127,Cc1cc(C)n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.4249881,4929 -158133,COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1,0,0.17093481,18523 -158140,Cc1cc(N2CCCC2=O)cc(C)c1S(N)(=O)=O,0,0.32363513,8561 -158157,Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1,0,0.41260764,5301 -158159,O=C(O)CNC(=O)C1COc2ccccc2O1,0,0.15541397,19668 -158200,O=C(Nc1ccc(Cl)cc1C(=O)NCc1cccnc1)c1ccco1,0,0.20785762,15680 -158238,CCCCC12CN3CC(C)(CN(C1)C31C(=O)N(C)c3ccc(C)cc31)C2=O,0,0.15545495,19662 -158247,CCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.25887755,12159 -158257,CCCCC(=O)Nc1ccc(N2CCN(C(=O)CC)CC2)cc1,0,0.17456667,18217 -158262,Cc1csc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.3102126,9182 -158276,CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13970602,20791 -158279,COc1ccc(Br)cc1-c1noc(-c2ccncc2)n1,0,0.36773038,6753 -158291,CCOC(=O)CNC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1,0,0.22331062,14598 -158311,C=CCNC(=O)c1ccc(OC)cc1OC,0,0.16748852,18788 -158318,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.18917982,17153 -158321,Cc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl,0,0.16853821,18715 -158343,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.24502729,13110 -158344,COCCSc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.15802795,19500 -158346,O=C(O)CSCc1ccc(Cl)cc1,0,0.13852069,20867 -158377,Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1,0,0.42036,5072 -158382,COc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.19626021,16608 -158397,CC(=O)c1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,0,0.23103568,14074 -158418,COc1ccc(OC)c(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.23075868,14092 -158424,CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O,0,0.2234381,14594 -158447,CCOC(=O)Cc1csc(NC(=O)CCS(=O)(=O)Cc2ccccc2)n1,0,0.2370865,13650 -158461,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1,0,0.25629625,12308 -158511,COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.28453258,10534 -158515,O=C(Nc1cccc(Cl)c1)c1cnn2cccnc12,0,0.32284975,8603 -158522,COc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1OC,0,0.40854114,5438 -158537,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.112001166,22408 -158544,C=CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccc(C)cc1,0,0.23161633,14032 -158554,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(SC)c1,0,0.3673152,6763 -158561,CCOc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1F,0,0.33645284,7993 -158566,N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCC2,0,0.31659225,8898 -158586,O=C(O)COc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.29559213,9956 -158611,CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.14161265,20648 -158624,CC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.21832721,14947 -158634,CCCOc1cc(C)c(S(=O)(=O)NCCOC)cc1C,0,0.17697503,18047 -158637,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.08420276,23520 -158638,CCCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.10463688,22753 -158657,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1OC,0,0.3660018,6814 -158672,CC(=O)c1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.13273512,21274 -158680,C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1,0,0.29588774,9935 -158698,O=C(NCCOc1ccccc1)c1ccc2c(c1)OCO2,0,0.28427446,10554 -158723,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.2375116,13621 -158756,Cn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O,0,0.20964147,15539 -158795,COc1ccccc1CNC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,0,0.23874895,13528 -158805,CCOC(=O)N1CCN(C(=O)c2cccc(OC)c2OC)CC1,0,0.20036891,16276 -158807,CCCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.19151454,16977 -158819,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1,0,0.2911313,10194 -158840,COc1cc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)cc1Cl,0,0.21912293,14898 -158843,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.30280283,9569 -158888,COc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1,0,0.6448878,1240 -158916,CCc1nc(SCC(=O)Nc2ccnc3ccccc23)n[nH]1,0,0.3631385,6923 -158935,O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccccc2)n1,0,0.31753725,8860 -158967,Cc1cnn(C(=O)c2ccccc2Br)c1,0,0.19325937,16824 -158969,CCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.18420191,17511 -158970,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1C,0,0.19025251,17058 -158975,O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.35866237,7097 -159001,Cc1ccc(C(=O)c2cncc(Br)c2)cc1,0,0.3491475,7449 -159003,Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1,0,0.56435895,2196 -159023,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.2819189,10712 -159033,O=C(CC1SC2=NCCN2C1=O)Nc1ccc(Cl)cc1,0,0.14118943,20687 -159042,Cn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21,0,0.23409866,13871 -159044,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1OC,0,0.2266908,14372 -159050,CCOCCCNC(=O)c1ccccc1SC,0,0.19432148,16746 -159057,CCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.18370095,17531 -159068,CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.4250091,4928 -159128,CCOc1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccccc2)cc1,0,0.23434761,13849 -159137,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C(C)=O)c1C,0,0.30719802,9339 -159154,CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1,0,0.21899271,14905 -159167,O=C(NCc1ccco1)c1cccc(NC(=O)c2ccccc2)c1,0,0.20171607,16182 -159169,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.12504715,21715 -159171,Cc1ccc(OCC(=O)NCc2ccco2)cc1C,0,0.23977445,13455 -159188,CCOc1cc(C(=O)NC(C)c2ccncc2)cc(OCC)c1OCC,0,0.37643495,6424 -159197,CCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,0,0.30149567,9647 -159225,CC(C(=O)NCc1ccccc1)N1C(=O)C2CC=C(Cl)CC2C1=O,0,0.14644435,20295 -159243,Oc1ccccc1CNCCCNCc1ccccc1O,0,0.56938934,2128 -159250,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1F,0,0.18303071,17583 -159251,OCCOc1ccc(C2=NCCO2)cc1,0,0.28474197,10525 -159262,O=C(Nc1ccccc1Oc1ccccc1)c1cnccn1,0,0.4192948,5100 -159285,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1,0,0.07465442,23766 -159312,Cc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.15347956,19807 -159316,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.12938638,21450 -159319,CN1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.22978453,14157 -159322,c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.43565,4643 -159328,COc1ccc(Nc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1,0,0.6042724,1691 -159334,O=C(Nc1ccc2c(c1)OCO2)c1cccs1,0,0.23364466,13898 -159335,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.21641886,15062 -159352,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1C,0,0.33820227,7912 -159365,CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCC)cc1,0,0.23622769,13709 -159380,CC(C)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.23676194,13681 -159383,CC(C)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.14203681,20606 -159405,COc1ccc(NC2CC(=O)N(c3cccc(C)c3)C2=O)cc1,0,0.258546,12179 -159416,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C,0,0.21562499,15113 -159455,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCCO2,0,0.1409314,20708 -159456,O=S(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCOCC1,0,0.2765586,11034 -159480,Cc1cc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)no1,0,0.18350096,17546 -159485,COc1ccc(CC(=O)Nc2cc(Cl)ccc2O)cc1,0,0.37774578,6388 -159515,Cc1ccc(O)c(Sc2cc(C)ccc2O)c1,0,0.58486897,1925 -159516,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(F)c1,0,0.13984884,20782 -159525,CCOc1ccc(Cc2nnc(N)s2)cc1OCC,0,0.35135165,7366 -159545,CCOC(=O)c1ccc(CSc2nnc(N)s2)cc1,0,0.12822689,21505 -159550,CS(=O)(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.15144505,19962 -159587,CCn1cc(C(=O)OCc2ccccc2)c(=O)c2ccc(C)nc21,0,0.30831072,9281 -159601,COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c1,0,0.106854975,22646 -159603,CCCNC(=O)CC1Sc2ccccc2NC1=O,0,0.11510028,22250 -159606,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,0,0.17470145,18202 -159616,CCNS(=O)(=O)c1ccc(OC)c(C)c1,0,0.18517967,17437 -159624,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCN1CCOCC1,0,0.22864708,14236 -159642,Cc1cc(Cl)c(S(=O)(=O)NCCC(=O)O)cc1OCC(N)=O,0,0.15891977,19430 -159647,N#CCSCC(=O)Nc1ccc(F)cc1,0,0.12866294,21489 -159652,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccco1,0,0.32578376,8442 -159659,COc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,0,0.11659697,22178 -159667,Cc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1,0,0.13084297,21370 -159714,COc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1,0,0.19777255,16493 -159735,CC(C)(C)OC(=O)N1CCCC1C(=O)O,0,0.21666092,15049 -159739,COCCNC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.124309324,21758 -159767,Cc1cccc(OCCCC(=O)O)c1C,0,0.22158296,14708 -159778,N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCCCC1,0,0.31140083,9129 -159785,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.17031854,18570 -159789,Cc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1Cl,0,0.18007456,17841 -159791,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.50530714,3133 -159809,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1,0,0.20739688,15727 -159813,O=C(Nc1nncs1)c1c(F)c(F)c(F)c(F)c1F,0,0.37855986,6364 -159838,CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1,0,0.52817166,2734 -159881,O=C(O)c1ccccc1COc1ccccc1Cl,0,0.20990373,15518 -159908,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1,0,0.30039185,9700 -159909,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1,0,0.1111944,22447 -159914,COC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O,0,0.4907611,3408 -159916,COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1,0,0.30603066,9400 -159926,CCOc1ccc(NC(=O)c2ccncc2)cc1,0,0.30644965,9375 -159929,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccccc1,0,0.14735305,20236 -159937,CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,0,0.40197197,5639 -159944,COc1ccc(C(=O)c2oc3ccccc3c2N)cc1,1,0.5119761,2999 -159955,c1csc(-c2nc3ccccc3[nH]2)c1,0,0.4176038,5144 -159974,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.12810479,21516 -159982,CC1CN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC(C)O1,0,0.39995658,5706 -159985,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)c1,0,0.17575563,18126 -159986,Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2ccccc2o1,0,0.2459327,13034 -160017,CCOc1ccccc1OCCCCN1CCCC1,0,0.28888264,10309 -160023,CCOCCCNC(=O)c1ccc(SC)cc1OC,0,0.2203724,14800 -160044,COc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1,0,0.75141585,484 -160075,Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccco4)n23)cc1,0,0.20878282,15607 -160084,COc1cccc(OC)c1Oc1ccc(C(F)(F)F)cn1,0,0.4384988,4583 -160115,CCCCC(=O)Nc1cccc(NC(=O)CC)c1,0,0.2060006,15842 -160134,COc1ccc(CNc2nc(SC)n[nH]2)cc1OC,0,0.3473176,7529 -160136,COc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,0,0.17916785,17893 -160166,Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1,0,0.18137828,17735 -160194,CCC(Sc1nc(N)cc(=O)[nH]1)C(=O)NC(C(=O)OC)c1ccccc1,0,0.093986645,23178 -160207,COc1ccc(OC)c(-n2c(-c3cccc(O)c3)n[nH]c2=S)c1,0,0.40006426,5699 -160228,COc1ccc(C(=O)n2nc(C)cc2C)cc1OC,0,0.27625412,11054 -160230,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.18031076,17817 -160248,O=S(=O)(c1cccs1)N1CCC(Cc2ccccc2)CC1,0,0.20517434,15907 -160259,CCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1,0,0.53174335,2676 -160270,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.19214898,16921 -160271,N#CC(C(=O)Nc1cccc(Cl)c1)=C1Nc2ccccc2N1,0,0.6189453,1512 -160273,CCN(CC)c1ccc(NC(=O)C(C)C)cc1,0,0.25731793,12240 -160286,CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.3591191,7081 -160287,O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1,0,0.27063397,11378 -160297,O=C(Nc1ccccn1)c1cc(-n2cnnc2)ccc1Cl,0,0.31349996,9060 -160304,COc1ccc(NC(=O)CSc2nccc(C)n2)cc1,0,0.26326412,11878 -160305,CC(=O)Nc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20079026,16249 -160317,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(N)=O,0,0.15585345,19630 -160330,COc1ccc(-n2c3c(cc(C(=O)N4CCCCC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.27384412,11196 -160399,CCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1,0,0.44743642,4342 -160413,O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.122185506,21893 -160414,Cc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1,0,0.49544176,3309 -160423,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccco1,0,0.26179966,11973 -160424,CS(=O)(=O)NC1CCN(Cc2ccccc2)CC1,0,0.23796447,13589 -160426,CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1NC(=O)c1nn(CC)cc1Br,0,0.44550842,4394 -160444,CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.3652656,6838 -160450,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccnc1,0,0.22038954,14799 -160453,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.12359552,21809 -160463,O=C(Nc1ccccc1N1CCCC1)c1cccnc1,0,0.22234617,14663 -160465,COc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1,0,0.25526145,12374 -160512,CCSc1nc2ccccc2n1CC(N)=O,0,0.12803465,21520 -160528,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(C(=O)OCc2ccccc2)CC1,0,0.114694364,22277 -160565,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.23258743,13969 -160586,COC(=O)C(NC(=O)C(C)Oc1ccccc1)C(C)C,0,0.08949423,23350 -160588,CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.31390348,9042 -160600,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O,0,0.39858273,5734 -160623,COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.23997043,13443 -160633,Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.26798233,11557 -160648,O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.21878836,14918 -160650,O=C(NCc1cccc(Cl)c1)c1cccnc1,0,0.22586772,14425 -160657,CCCC(=O)Nc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2004602,16271 -160669,CCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1,0,0.5762532,2040 -160693,CC1CC(=O)C=C(O)C1C(=O)OC(C)(C)C,0,0.22745264,14322 -160726,CCOC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.22083095,14762 -160735,Fc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.369321,6701 -160740,COC(=O)c1cc(C)sc1NC(=O)CCCC(=O)O,0,0.12910151,21468 -160743,COc1ccccc1-c1noc(-c2ccccc2)n1,0,0.32431185,8522 -160754,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,0,0.42304626,4986 -160755,COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1,0,0.37927106,6345 -160784,COC(=O)C(O)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F,0,0.25370485,12468 -160808,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.1271303,21582 -160817,CSc1ccc(C(=S)N2CCN(C)CC2)cc1,0,0.26654872,11657 -160818,Cc1occc1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.28894383,10302 -160823,C=CCc1cc(OC)ccc1OCCON1C(=O)CCC1=O,0,0.18821692,17221 -160824,N#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.3193151,8765 -160851,COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.12431475,21757 -160877,CCOc1ccccc1NC(=O)Nc1cc(OC)ccc1OC,0,0.42646104,4892 -160900,CC(NC(=O)Cc1cccs1)c1ccc2c(c1)OCO2,0,0.1639597,19032 -160909,CCOC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.23837611,13561 -160932,Cc1ccc(OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.39659134,5786 -160942,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cs1,0,0.16184294,19214 -160945,Cc1ccnc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,0,0.22502619,14471 -160953,CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2,0,0.13994469,20774 -160954,Cc1ccc(NCC(O)C(O)C(O)CO)cc1C,0,0.28579274,10458 -160968,CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1,1,0.52888095,2720 -160969,C=CCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.25477734,12399 -160981,CCOC(=O)c1ccc(NC(=O)COC)cc1,0,0.13770403,20933 -160987,CCOc1ccc(C(=O)Nc2cc(C)on2)cc1OCC,0,0.20009927,16301 -161010,COc1ccc2nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc(C)c2c1,0,0.39462832,5857 -161020,CCOC(=O)c1ccc(NC(=O)CC2OCCN(CC)C2=O)cc1,0,0.14973463,20085 -161073,COC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C,0,0.06497985,23959 -161095,C=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S,0,0.358802,7093 -161133,CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.3152976,8970 -161158,N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1,0,0.50692725,3100 -161174,O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccco1,1,0.30182168,9627 -161177,CCOc1ccc(C(=O)NCc2cccs2)cc1,0,0.16727169,18806 -161201,COc1ccc(Br)cc1C(=O)O,0,0.08909591,23366 -161272,CCCCSc1nnc(-c2ccc(NC(=O)CC)cc2)n1C,0,0.17452514,18222 -161274,CCOc1ccccc1Nc1nc2ccccc2[nH]1,0,0.6593355,1118 -161291,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1,0,0.30724546,9337 -161313,CC1(C)CC2CC(C)(CN2C(=O)CN2C(=O)c3ccccc3C2=O)C1,0,0.07823825,23677 -161332,CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,0,0.44127008,4506 -161341,CCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.47977898,3623 -161351,Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C,0,0.33909583,7869 -161371,O=C(NCc1ccccc1)c1ccc(COCC(F)(F)F)o1,0,0.17593151,18112 -161374,COC(=O)c1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.2199614,14835 -161389,COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,0,0.18920127,17149 -161392,COc1ccc2cnn(-c3ccccc3)c(=O)c2c1OC,0,0.46037635,4044 -161406,COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)cc2)c1,1,0.55239093,2357 -161408,CC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.080223404,23619 -161420,O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)cn1,0,0.32367608,8556 -161425,COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C,0,0.21870393,14924 -161460,CCCCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,0,0.15290286,19849 -161466,CNC(=O)c1cc2cc(Cl)cc(OC)c2oc1=O,0,0.36813885,6740 -161487,Cc1ccnc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.32133391,8673 -161493,COc1ccc(CCN2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1OC,0,0.5303049,2701 -161494,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,0,0.2738809,11195 -161515,CN(C)S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.18317454,17571 -161533,COCCSc1ccccc1C(=O)Nc1nnc(C)s1,0,0.15907492,19419 -161541,CCOc1cc(C(=O)NCc2ccncc2)cc(OCC)c1OCC,0,0.32050636,8717 -161556,Cc1cc(C)c2c(CC(=O)Nc3nccs3)coc2c1,0,0.38092887,6295 -161571,CC(SCc1ccccc1)C(=O)NC1CCCC1,0,0.16341056,19085 -161572,CCOCCCNS(=O)(=O)Cc1ccccc1,0,0.22853678,14247 -161574,NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1,0,0.111891046,22415 -161583,CCCC(=O)Nc1ccccc1NC(=O)CCC,0,0.2268998,14358 -161607,COc1ccc(N(C(C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1,0,0.24524674,13087 -161640,CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.19227706,16906 -161644,c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1,0,0.6096588,1616 -161652,COc1ccccc1NC(=O)c1ccc(Br)o1,0,0.18467802,17477 -161661,CC(=O)Nc1cccc(-c2nnc3n2CC(C)S3)c1,0,0.14271219,20559 -161665,CCSc1nnc(NC(=O)c2ccc(C)o2)s1,0,0.27025476,11397 -161679,c1ccc(SCc2nc(-c3ccncc3)no2)cc1,0,0.15437464,19733 -161688,O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.13021843,21402 -161694,Cc1cccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1C,0,0.2305926,14101 -161698,CC(=O)Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1,0,0.1343792,21169 -161727,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2C)cc1,0,0.21584125,15104 -161739,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1,0,0.091495305,23279 -161750,CCOc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1,0,0.16098309,19281 -161758,COc1cccc(NC(=O)c2ncn[nH]2)c1,0,0.27644286,11041 -161779,CCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1Br,0,0.20794883,15671 -161785,CC12CC3CC(C)(C1)CC(C(=O)Nc1nn[nH]n1)(C3)C2,0,0.13135892,21344 -161817,Cc1ccccc1CSCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.12118765,21941 -161821,COc1cc(S(=O)(=O)NCCN2CCOCC2)c(OC)cc1Cl,0,0.20928603,15568 -161850,COc1cccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.21110818,15419 -161861,CCOC(=O)C1CCN(C(=O)CCc2ccccc2)CC1,0,0.17423688,18241 -161874,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.17201397,18429 -161901,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1,0,0.23219854,13991 -161904,COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1,0,0.2505252,12685 -161913,Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C,0,0.42159858,5032 -161930,COCC(C)NC(=O)NC(=O)c1ccc(Cl)cc1,0,0.18880855,17187 -161936,COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1,0,0.41300255,5287 -161938,Cc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1,0,0.29859212,9794 -161939,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.2234563,14593 -161943,O=C(O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1,0,0.21410425,15220 -161949,CCN(CC)S(=O)(=O)c1ccc(Br)c(OC)c1,0,0.33940628,7852 -161978,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC(C(N)=O)C2)c1,0,0.25031376,12708 -161987,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.14624178,20307 -162009,C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1,0,0.32554427,8451 -162032,CCn1cc(Br)c(C(=O)N2CCN(c3ccccc3)CC2)n1,0,0.2565821,12289 -162087,COc1cc(C(=S)N(C)C)ccc1O,0,0.3437078,7673 -162093,Cc1cc(C)cc(N(C(C)C(=O)N2CCCCC2)S(C)(=O)=O)c1,0,0.22744375,14323 -162116,COCCCNC(=O)Nc1ccc(Br)cc1Cl,0,0.17479406,18195 -162127,CSc1ccccc1NC(=O)c1c(C)noc1C,0,0.303502,9531 -162141,N#Cc1ccccc1CSc1ccccn1,0,0.2390491,13510 -162146,c1ccc(SCc2nc(-c3ccccn3)no2)cc1,0,0.26041093,12057 -162150,CN(C)CCNC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.23163956,14030 -162160,CN(c1cccc(NC(=O)Nc2cccc(Cl)c2)c1)S(C)(=O)=O,0,0.19725381,16539 -162166,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)cc(Cl)c1OC,0,0.32450092,8513 -162175,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCOCC1,0,0.08940705,23352 -162187,c1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.4082596,5446 -162201,CS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1,0,0.28121442,10753 -162222,CCCc1cn(S(=O)(=O)c2ccc(OC)cc2OC)nc1N,0,0.2127611,15311 -162224,COc1ccc(Br)cc1-c1nc(C)c(C(C)=O)n1O,0,0.47798046,3660 -162247,CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1,0,0.34937674,7434 -162292,O=c1c2ccccc2nc(SCc2cccc(F)c2)n1Cc1ccco1,0,0.22625664,14394 -162294,CC(C)=CCCC(C)CN1CCC(O)CC1,0,0.3323486,8156 -162297,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl,0,0.18099049,17762 -162303,Cc1ccc(N2CC(C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1,0,0.2743111,11168 -162305,O=C(OCc1c(Cl)cccc1Cl)c1cnccn1,0,0.25699562,12262 -162317,CC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1,0,0.32400334,8539 -162328,COCCNS(=O)(=O)c1ccc(SC)cc1,0,0.25869215,12170 -162331,O=C(c1ccc(Br)o1)N1CCN(c2ccccc2F)CC1,0,0.11068306,22464 -162338,NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.19537337,16672 -162359,CCOc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.37484807,6480 -162369,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)c(F)c(F)c(F)c1F,0,0.45509073,4157 -162390,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1,0,0.3662101,6806 -162398,CCOC(=O)N1CCN(c2cc3nccnc3cc2F)CC1,0,0.115553126,22226 -162417,CC(CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1,0,0.16719651,18810 -162444,CC(=O)c1c(C)nc(C)nc1NC(=O)Cc1ccccc1,0,0.32053027,8714 -162467,Cc1cc(C(F)(F)F)n2nc(C(=O)O)c(Cl)c2n1,0,0.08647799,23460 -162471,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.18253803,17628 -162488,COc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1,0,0.30952248,9220 -162490,CNS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.16651584,18859 -162499,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc(-c2ccccc2)on1,0,0.5269484,2752 -162500,COc1ccccc1CNS(=O)(=O)c1cc(C)ccc1OC,0,0.35256088,7328 -162515,CCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F,0,0.16520421,18958 -162524,CN(Cc1nc2ccccc2n1C)S(C)(=O)=O,0,0.30254418,9582 -162525,Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12,0,0.20254667,16134 -162532,COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC,0,0.3163714,8908 -162537,C=CCc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.5512602,2380 -162538,Cc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C,0,0.25039926,12698 -162567,COc1nc(C)ccc1-c1noc(-c2ccco2)n1,0,0.30367747,9515 -162585,CCc1ccc(OCC(=O)N(C)C)c(Br)c1,0,0.22925517,14196 -162587,CCOc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OCC,0,0.1594079,19386 -162590,Cc1cc(C)c2ccc(C)[n+]([O-])c2c1O,0,0.5087217,3067 -162595,CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.5419478,2520 -162598,Cn1c(CNc2ccc(Cl)cc2)nc2ccccc21,0,0.51290196,2982 -162628,COC(=O)CC1NC2CCCCC2NC1=O,0,0.09495028,23142 -162649,COc1ccc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.14168131,20643 -162669,O=C(NCc1cccc(Br)c1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.5548674,2325 -162685,CCCNc1nc(C)cc(-c2cc(C(=O)Nc3ccccc3)on2)n1,0,0.4867587,3484 -162708,CCCC[C@@H]1CN=C(N)N1CCc1cccc(F)c1,0,0.10032932,22928 -162711,NCCCC[C@H]1CN=C(N)N1CCc1cccc2ccccc12,0,0.16708854,18819 -162722,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccccc2)=NO1,0,0.2223643,14662 -162731,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC,0,0.3971971,5770 -162733,COCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C,0,0.13545676,21090 -162750,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1,0,0.30035,9702 -162765,COCCN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.17066905,18538 -162780,COCCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.15233329,19898 -162781,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.15594038,19626 -162782,CCN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C,0,0.111933164,22412 -162806,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)OC)[C@H]1C,0,0.1836251,17538 -162814,CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.16959135,18634 -162818,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C,0,0.12582314,21664 -162827,CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.15251768,19875 -162837,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.12120359,21940 -162841,CCN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.10504407,22728 -162855,CCC(C)[C@H]1CN=C(N)N1CCc1cccc2ccccc12,0,0.22436628,14521 -162898,Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21,0,0.08298295,23562 -162923,O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,0,0.49442008,3332 -162940,CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O,0,0.32197496,8638 -162941,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.37237766,6589 -162950,CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O,0,0.112356134,22394 -162959,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.1338245,21207 -162961,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Cl)NC(=O)N1CCCC(=O)O,0,0.1348968,21124 -162963,CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2Cl)NC(=O)N1CCCCCC(=O)O,0,0.10944828,22522 -162967,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O,0,0.1250708,21711 -162973,CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccccc1C(F)(F)F,0,0.123203605,21825 -162982,COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc2ccccc2c1,0,0.5042002,3151 -162995,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.36541608,6835 -163049,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OCCOc1ccccc1)C2c1ccc(C)o1,0,0.5639639,2204 -163069,CCCN(CCC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.21941729,14874 -163095,Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1,0,0.4795642,3625 -163118,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1,0,0.29761302,9852 -163131,COc1ccc(CCNC(=O)CCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC,0,0.13639095,21024 -163135,CCC(=O)c1cn(/C(=C\C(=O)OC(C)(C)C)CCC(OC)OC)cc1CC,0,0.36910197,6711 -163147,CCC(=O)c1cn([C@H](CCC(OC)OC)CC(=O)OC(C)(C)C)cc1CC,0,0.19399495,16775 -163164,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.114404224,22290 -163167,COc1ccc(CNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)cc1,0,0.38303754,6223 -163237,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.3532383,7300 -163249,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccccc4)C(=O)N23)c1,0,0.06880194,23890 -163254,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.17254189,18392 -163259,Cc1ccc(N2C(=O)N3[C@H](c4cccc(C)c4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.057389043,24039 -163273,CC(C)C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.12723759,21574 -163286,O[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12,0,0.32751298,8356 -163339,CC1(C)C[C@H](O)[C@@]23C[C@@H](OC2=O)[C@]2(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]42C)[C@@H]3C1,0,0.38978022,6017 -163350,CN1CCC23c4ccccc4NC1C21CCN(C)C3Nc2ccccc21,0,0.3966927,5784 -163368,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,0,0.6727141,1015 -163369,COc1c2ccoc2cc2oc(C)cc(=O)c12,0,0.6241951,1450 -163378,CCC(C)[C@H]1CNCCN1CCc1cccc2ccccc12,0,0.25141415,12624 -163385,Oc1ccc(C[C@@H]2CNCCN2CC2CCCCC2)cc1,0,0.2200286,14824 -163386,CCCC[C@@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.15363877,19791 -163391,Fc1cccc(CCN2CCNC[C@H]2Cc2cccc3ccccc23)c1,0,0.34496704,7632 -163394,Oc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.36048207,7029 -163432,CC(C)CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.15927783,19398 -163433,Brc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1,0,0.64024687,1282 -163440,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.282811,10651 -163457,Cn1ccnc1-c1nnn(-c2ccc(F)cc2)n1,0,0.26001015,12084 -163468,COc1ccc(OC)c(C(=O)Nc2ccc3[nH]ccc3c2)c1,0,0.4853147,3515 -163490,COc1ccccc1C1=NOC(C)(c2nnc(Cc3ccccc3)o2)C1,0,0.31008604,9190 -163496,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.14980274,20078 -163516,CCCCN1CCNC[C@@H]1Cc1ccccc1,0,0.19964781,16338 -163571,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,0,0.63736904,1314 -163585,O=C(O)Cc1ccc(O)cc1,0,0.22587176,14423 -163601,O=C(O)CC(O)(CC(=O)O)C(=O)O,0,0.1500725,20048 -163606,O=C1Nc2ccccc2C1=O,0,0.41625282,5184 -163608,CCNc1nc(NC(C)(C)C)nc(SC)n1,0,0.2781816,10923 -163614,NC(=O)NC(CCC(=O)O)C(=O)O,0,0.15854351,19458 -163637,C/C=C1\COC(C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C1CCCCC1,0,0.37415496,6502 -163638,CCC/C=C1/CCCOC(C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1,0,0.14108628,20693 -163654,CCC/C=C1/CCCOC(C(=O)NCc2ccccc2)(C(F)(F)F)C1,0,0.1858093,17397 -163671,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)C3C1=C(C(=O)C3(CC)CC)[C@@H]2C,0,0.27814776,10927 -163682,C=C1CC2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C,0,0.20648544,15801 -163688,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]2C,0,0.15923476,19401 -163694,COc1ccc2[nH]cc(C(=O)CN(C)C)c2c1,0,0.26255688,11927 -163707,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O,0,0.18687409,17323 -163710,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,0,0.3410791,7777 -163712,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccc(Cl)cc1,0,0.17745203,18022 -163714,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1,0,0.11702468,22153 -163717,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,0,0.39019257,6004 -163760,CCOC(=O)c1ccc(NS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.18970081,17094 -163766,CC(C)(C)C(=O)NCCc1nc(-c2ccccc2)no1,0,0.124712385,21732 -163795,CCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.63451093,1339 -163801,O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.18809107,17234 -163830,CC(C)C1Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.6415767,1275 -163858,COc1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.82551384,199 -163878,Cc1ccc(NC(=S)NCc2ccccc2)cc1C,0,0.37176782,6618 -163918,Cc1cc(C)n2nc(C)c(-c3ccccc3)c2n1,0,0.53819907,2569 -163944,Cc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.48491532,3525 -163945,CC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.275117,11117 -163946,Clc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.19859613,16415 -163951,C=CCOc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.2500186,12729 -163960,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1cccc(Br)c1,0,0.44185498,4496 -163978,COc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.35707644,7160 -163980,CSc1nsc(NC(=O)Nc2ccccc2)n1,0,0.21521953,15146 -164025,Brc1ccc(CN2CCCCCC2)cc1,0,0.2981527,9819 -164034,Cc1cccc(NC(=O)c2ccccc2C(=O)Nc2cccc(C)c2)c1,0,0.29487696,9996 -164052,Cc1cc(=O)n2[nH]c(SCc3c(F)cccc3Cl)nc2n1,0,0.10897436,22546 -164078,CC(=O)Oc1c(C(C)C)cc(N(C(C)=O)c2ccccc2)cc1C(C)C,0,0.42828685,4841 -164090,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.18770139,17262 -164091,COc1ccccc1OCCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.32906806,8296 -164123,CCOC1C(=O)NC(=O)N1Cc1ccccc1,0,0.25111124,12650 -164125,CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1,0,0.528839,2723 -164139,CC(=O)Oc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.26939535,11457 -164171,O=C(Nc1ccc(F)c(Cl)c1)C1CCCC1,1,0.18114562,17749 -164176,Cc1ccc(CNC(=O)c2sccc2C)cc1,0,0.23923759,13497 -164182,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1,0,0.37115574,6645 -164185,O=C(Nc1ccccc1F)C1CCCC1,0,0.17958023,17867 -164200,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.5671923,2158 -164244,COCN1C=Nc2cccc3cccc1c23,0,0.32462066,8505 -164249,COc1c([N+](=O)[O-])cccc1P(=O)(c1ccccc1)c1ccccc1,0,0.6288371,1401 -164253,O=C(NCCCCNC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl,0,0.42021802,5076 -164254,O=C(NCCN1CCOCC1)c1cccc(Br)c1,0,0.26469994,11777 -164269,CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.5716904,2099 -164290,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.22583655,14430 -164291,COc1ccc(NC(=S)NCc2ccccc2OC)c(OC)c1,0,0.3655982,6828 -164293,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21756643,14992 -164303,CCOC(=O)c1cc(NC(=O)c2cccnc2)ccn1,0,0.22741541,14328 -164335,CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1,0,0.2576173,12226 -164340,S=c1[nH]nc(-c2ccco2)n1-c1ccc(Br)cc1,0,0.3328241,8144 -164341,COc1ccccc1/C=N\NC(=O)c1ccc(COc2ccc(C)c(C)c2)o1,0,0.630938,1373 -164345,COc1cc(Br)ccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.27337587,11225 -164357,COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.63953364,1289 -164382,CCOc1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.26261863,11923 -164388,O=C(Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)c1ccccc1F,0,0.2953156,9970 -164396,CNS(=O)(=O)c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1C,0,0.20541048,15885 -164413,O=C(N/N=C/c1ccc(O)cc1O)C1CC1,0,0.77694404,371 -164422,COc1ccc(CCC(=O)Nc2nnc(C)s2)cc1,0,0.23906463,13508 -164452,Nc1cccnc1Sc1ccccc1,0,0.3775948,6392 -164470,Cc1cccc2c(C(=O)O)c3cccc(C)c3nc12,0,0.41434875,5257 -164471,O=[N+]([O-])c1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,0,0.44230574,4484 -164485,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(N)(=O)=O,0,0.17721552,18033 -164499,COc1cc(CNC(=O)c2cc3ccccc3oc2=O)cc(OC)c1OC,0,0.47814083,3655 -164504,O=S(=O)(NCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.22437042,14520 -164506,CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1cccc(Br)c1,0,0.48854926,3444 -164535,CCN(CC)S(=O)(=O)c1ccc(N=Nc2cc(C)cc(Br)c2O)cc1,0,0.58747333,1902 -164537,O=C(Nc1cccc2cccnc12)c1ccccc1Cl,0,0.5542189,2334 -164540,O=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1,0,0.8144753,239 -164542,COc1cc(=O)oc(-c2ccccc2)c1C(C)=O,0,0.3286263,8310 -164544,CCOc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O,0,0.41355705,5277 -164566,COc1ccc(C(C)C)cc1S(=O)(=O)NCC1CCCO1,0,0.16924742,18662 -164595,COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)cc1OC,0,0.6042815,1690 -164606,CCCCn1nnnc1NCc1ccc(C)cc1,0,0.12179562,21905 -164612,COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1,0,0.75693977,452 -164619,Nc1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.34563792,7600 -164626,O=C(NC1CCCc2ccccc21)c1cccc(F)c1,0,0.31835282,8821 -164630,CCOc1ccccc1CNn1cnnc1,0,0.18308692,17579 -164653,COc1ccc(CCCC(=O)NCCc2ccccc2)c(C)c1,0,0.17826141,17960 -164661,NC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.11199788,22409 -164678,Cc1ccccc1NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.6528277,1165 -164683,O=C(NCCCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.35640353,7178 -164695,FC(F)(F)c1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.32629842,8414 -164701,Cc1cc(O)ccc1NC(=O)Cc1cccc2ccccc12,0,0.42424783,4946 -164703,O=C(Cc1cccc2ccccc12)Nc1ccccc1,0,0.41247347,5306 -164707,COCn1c(C(O)c2ccccc2)cc2ccccc21,0,0.348294,7485 -164708,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.34301448,7711 -164711,Cc1ccc2c(Cl)c(C)c(N3CCOCC3)nc2n1,0,0.35899016,7086 -164714,Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.38220558,6254 -164719,Cc1ccsc1C(=O)NCc1ccc(Cl)cc1,0,0.2465848,12985 -164720,Cc1ccnc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccccc3C)c2)c1,0,0.6108407,1602 -164730,CCOc1ccccc1NC(=O)C1CCCC1,0,0.2571176,12250 -164739,COc1ccc(OC(=O)COc2ccc(Cl)cc2)cc1,0,0.30308032,9560 -164744,COc1ccccc1-c1nnc(-c2ccc(F)cc2)o1,0,0.3153653,8965 -164751,Cc1cccc(/C=N\N=C\c2cccc(C)c2)c1,0,0.64483684,1242 -164769,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1,0,0.34521243,7615 -164778,CCOc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.29839212,9807 -164791,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.11326039,22360 -164797,CC(Sc1cccc[n+]1[O-])c1ccccc1,0,0.40795028,5463 -164798,COc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1OC,0,0.8084803,260 -164803,COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)c(OC)c1,0,0.3418659,7751 -164809,O=C(Nc1cccc2ncccc12)c1cc(Br)ccc1Cl,0,0.6026969,1710 -164812,CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.6495763,1206 -164834,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1,0,0.18654764,17352 -164840,CCCc1c(O)nc(SC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)[nH]c1=O,0,0.10599563,22686 -164851,CN1C(=O)C(c2ccccc2)C(=O)N(C)C1=O,0,0.2298415,14154 -164866,CCS(=O)(=O)NC(C)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.39134702,5965 -164874,Cc1nc(Cl)sc1C(=O)Nc1cc(F)cc(F)c1,0,0.37222663,6595 -164877,COc1ccc(C(=NN)c2ccc(OC)cc2)cc1,0,0.409949,5394 -164898,CC(NC(=S)NC(=O)c1ccccc1)c1ccccc1,0,0.40321782,5607 -164909,COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)cc1,0,0.41730705,5152 -164913,COc1cc(C)c(S(=O)(=O)NOCc2ccc([N+](=O)[O-])cc2)c(C)c1C,0,0.2999319,9723 -164928,O=C1OC(CCl)CN1Cc1ccc([N+](=O)[O-])cc1,0,0.53321904,2652 -164962,Cc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.24100979,13374 -164972,Cc1ccsc1CNCCc1ccccc1F,0,0.28572008,10463 -164990,Cn1c(=O)c(-c2cccc(Cl)c2)c(O)c2ccccc21,0,0.568876,2135 -164998,NN=C(c1ccccc1)c1ccccc1,0,0.5268498,2754 -165000,COc1ccc(C(=O)CC2(C(=O)O)CCCCC2)cc1,0,0.20472695,15947 -165019,O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1,0,0.23352244,13907 -165020,c1ccc(Sc2ccccn2)cc1,0,0.3491808,7444 -165022,Clc1nccc(NCc2ccccc2)n1,0,0.2296573,14170 -165024,Cc1oc2ccc(O)cc2c1C(=O)c1ccc(Br)cc1,0,0.69158286,863 -165063,COc1ccc(CCC(=O)c2ccc(OC)cc2)cc1,0,0.27805036,10937 -165068,CC(=O)c1cn(C2OC(CO)C3OC(C)(C)OC32)c(=O)n(C)c1=O,0,0.22805344,14290 -165071,Brc1cccc(C=Nc2cccc3ncccc23)c1,0,0.704409,769 -165075,COc1ccc(OC)c(C(=O)c2ccccn2)c1,0,0.36845934,6726 -165083,CC(=O)NN(O)C1N(C)C(=O)N(Cc2ccccc2)C1(C)C,0,0.14160904,20649 -165091,O=C(N/N=C/c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.4081193,5452 -165093,FC(F)(F)c1nnc2ccc(N3CCCCC3)nn12,0,0.14295,20541 -165112,CCSc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12,0,0.46086654,4033 -165115,COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)c1,0,0.21044317,15462 -165118,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC,0,0.22247782,14655 -165128,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(C)=O)cc2)nc(OC)n1,0,0.25151807,12615 -165135,O=[N+]([O-])c1ccccc1N=Nc1ccc(O)cc1,0,0.6060399,1663 -165160,O=C(O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.085745126,23488 -165162,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.24192673,13314 -165181,c1ccc(CNc2cncnc2)cc1,0,0.13838705,20880 -165210,O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1,0,0.26047286,12055 -165228,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.4019713,5640 -165236,COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.68663913,903 -165285,Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br,0,0.5241621,2817 -165307,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23027012,14126 -165331,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1Cl,0,0.5634231,2210 -165340,Cc1c(C(=O)NN2CCOCC2)cccc1[N+](=O)[O-],0,0.2299937,14139 -165348,COc1ccc(C(=O)CC(=O)c2ccccc2)cc1,1,0.25332415,12497 -165374,Brc1ccsc1/C=N/Nc1ccccc1,0,0.60393786,1694 -165421,Cc1ccsc1/C=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.57081276,2108 -165422,CC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1,0,0.54701823,2443 -165424,O=C(NN1CCOCC1)c1cccc(F)c1,0,0.16177936,19220 -165428,Cc1ccc(-n2c(C)nc3ccsc3c2=O)cc1,0,0.45623034,4134 -165442,Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2F)n1,0,0.44648826,4365 -165446,Cc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.2854002,10481 -165448,CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21,0,0.57353824,2070 -165451,CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.56059855,2245 -165459,O=C(N/N=C/c1ccc(O)c(O)c1)C1CC1,0,0.38256466,6238 -165463,CC(=O)CC(CC(=O)NC1CCCCC1)c1ccccc1,0,0.23763907,13615 -165464,O=C1c2ccccc2NC(c2ccc(Br)s2)N1O,0,0.52702945,2751 -165471,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Cl)c1ccccc1F,0,0.25051308,12686 -165472,NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)nc1,0,0.33301073,8135 -165484,Cc1ccccc1Sc1ccc([N+](=O)[O-])cn1,0,0.40204316,5638 -165491,CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.24971518,12756 -165494,O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br,0,0.3948411,5847 -165495,CC(C)(C)S(=O)(=O)c1ccccc1-c1noc(-c2ccccc2)c1C(N)=O,0,0.3081256,9289 -165497,O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(Br)cc1,0,0.71806693,675 -165501,O=C(O)C(F)=C1c2ccccc2-c2ccccc21,0,0.5255711,2790 -165507,O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)nc1,0,0.3513914,7365 -165514,O=C(NCCO)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.20283036,16112 -165516,CCC(NC(=O)c1cncc(Br)c1)c1ccccc1,0,0.24826416,12869 -165525,COc1ccc(NC(=O)C2CCCC2)cc1,0,0.2380486,13583 -165539,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1OC,0,0.50365937,3165 -165544,COc1cc(OC)cc(C(=O)NCCSCc2ccc(Cl)cc2)c1,0,0.32035908,8722 -165589,O=C1c2ccccc2C(=O)N1CC(O)COc1ccc(Br)cc1,0,0.22103894,14749 -165603,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.3873201,6098 -165604,C=C(C)CN(Cc1ccccc1)C(=S)Nc1ccccc1,0,0.3839196,6199 -165605,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccccc2)cc1,0,0.13915135,20826 -165618,CC(=O)c1cc(C)ccc1OC(=O)c1ccncc1,0,0.27070177,11371 -165647,CCOc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.30338067,9538 -165654,Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1,0,0.3224849,8615 -165664,CC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.4070702,5494 -165681,O=C(CNc1ccccc1Cl)c1ccc(Br)cc1,0,0.4181343,5134 -165692,O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.36351636,6909 -165701,COc1ccc(CCC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cc1OC,0,0.3349301,8053 -165709,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)c1,0,0.29152814,10174 -165710,Cc1ccc(C)c(OCCCC(=O)NC2CCCCC2)c1,0,0.28201824,10709 -165731,CN1C(=O)c2ccc(C(=O)Nc3ccccc3O)cc2C1=O,0,0.25292256,12519 -165733,COc1cc(C=O)ccc1OC(=O)c1cccnc1,0,0.47548452,3712 -165735,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCOc1ccc(OC)cc1,0,0.18610199,17375 -165738,CC1CCc2cc(F)ccc2N1C(=O)c1cccnc1,0,0.25387856,12454 -165740,Cc1cc(=O)cc(C)n1-c1ccccc1Br,0,0.42433932,4945 -165767,CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.23334064,13923 -165778,Cc1ccc(C(C)C)cc1OCCn1cncn1,0,0.21025303,15483 -165787,Cc1ccccc1NC(=O)c1ccccc1-c1ccccc1,0,0.4969353,3284 -165792,CC#CC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.23707959,13652 -165793,O=C(Cc1cccc(F)c1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.110926606,22455 -165795,O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.31504172,8985 -165798,Cc1ccsc1C(=O)N1CCN(c2ccccn2)CC1,0,0.2666035,11653 -165799,N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccccc2)n1,0,0.32408258,8534 -165804,Cc1ccccc1COc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.21216984,15347 -165815,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.29058844,10225 -165826,C=CCNC(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.14092095,20710 -165832,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1,0,0.30953568,9218 -165835,CC(=O)Nc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1,0,0.30907312,9249 -165841,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.12628877,21640 -165850,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1,0,0.346299,7571 -165856,CCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1,0,0.35036752,7407 -165857,COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.48281908,3570 -165860,N#Cc1ccccc1OCCn1cncn1,0,0.20890199,15600 -165870,COC(=O)c1cc(C)sc1NC(=O)CCc1ccccc1,0,0.24617009,13017 -165875,CC(C)c1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c(Br)c1,0,0.14668758,20277 -165891,C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O,0,0.19140865,16987 -165901,O=C(Nc1cccc2cccnc12)c1cccc(Cl)c1,0,0.64965594,1203 -165918,O=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.14314128,20526 -165936,COc1ccccc1NC(=O)c1cccc2c(Br)cccc12,0,0.6130142,1583 -165938,CC(=O)/C=C\c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.69784194,819 -165953,CCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.20872316,15612 -165962,CCOC(=O)CCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1,0,0.24589992,13039 -165971,CCOc1cccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1O,0,0.29530185,9971 -165974,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1,0,0.4316133,4746 -165977,CC(=O)COc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12,0,0.7329979,597 -165978,Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1,0,0.34673148,7554 -165979,Cc1cc(OCCCN2CCCC2)ccc1Cl,0,0.25975904,12105 -165990,Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C,0,0.21000668,15507 -165997,O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl,0,0.2456487,13053 -166016,CN(C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.15613426,19611 -166023,COc1ccc(-c2nc(CN3CCN(Cc4cccc(F)c4)CC3)c(C)o2)cc1,0,0.3153983,8962 -166033,Cc1cccc(CC(C)NC(=O)c2oc3c(F)cccc3c2C)n1,0,0.51024365,3040 -166037,COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(Br)cc2)cc1OC,0,0.21645601,15059 -166038,C/C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O,1,0.74523455,513 -166041,CCC(Cc1ccccc1)NC(=O)C1CCCCC1,0,0.23865609,13536 -166058,Cc1ccccc1C(=O)NC(=S)Nc1ncccn1,0,0.3402475,7814 -166062,O=C(NCc1cc2ccccc2[nH]1)c1ccccc1F,0,0.29420912,10033 -166068,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,1,0.15519553,19686 -166070,CCc1sc(C(=O)NCCCn2ccnc2)cc1Br,0,0.24807724,12884 -166073,NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.1828935,17593 -166088,COc1cc(NC(=O)c2ccccc2)ccc1NC(=O)Cc1ccccc1,0,0.30503112,9451 -166093,COC(=O)c1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)cc1,0,0.1699552,18600 -166108,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)CCCCCBr)CC2)cc1,0,0.302305,9599 -166113,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.28800648,10356 -166117,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(Cl)c1,0,0.37898853,6355 -166120,Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1,0,0.22487892,14479 -166137,CC(C)=CC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.15831804,19476 -166139,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(F)c(OC)c2)CC1,0,0.30996445,9198 -166146,O=c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]c2ccccc12,0,0.33720526,7956 -166147,Cc1ccc(S(=O)(=O)N2CCCC(N3CCOCC3)C2)cc1Cl,0,0.15420559,19752 -166151,COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1,0,0.2410811,13369 -166152,NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.12395874,21784 -166170,COc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1F,0,0.17215948,18415 -166175,Cc1c(CN2CCN(CC(C)(C)C)C(CCO)C2)[nH]c2ccccc12,0,0.25205955,12567 -166202,COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(Cl)c1OC,0,0.30944315,9229 -166204,COc1cccc(OCC(O)CNC(=O)c2oc3ccc(C)cc3c2C)c1,0,0.42464775,4937 -166210,COc1ccc(OC)c(N/C=C/C(=O)c2ccccc2)c1,0,0.67561775,990 -166215,COc1cccc(CN2CCN(Cc3ccc4cccc(F)c4n3)CC2CCO)c1,0,0.27994654,10830 -166237,CCC(COC)NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.21709329,15018 -166253,O=C(CCCOc1ccc(Cl)cc1)NCCc1ccccc1,0,0.17616765,18096 -166279,COc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC,0,0.44011232,4536 -166281,CCN(Cc1ccc(O)cc1)CC1CCCN(CCc2cccc(F)c2)C1,0,0.2486414,12845 -166287,COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(C)=O)C2)CC1,0,0.12032977,21982 -166291,O=C(CSCc1ccc(Br)cc1)NCCc1ccccc1,0,0.107577085,22615 -166295,O=S(=O)(c1ccc(Br)c2ccccc12)N1CCCC1,0,0.25842804,12184 -166296,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(F)cc1,0,0.12570623,21672 -166313,CCOc1cccc(CN2CCCC(C(=O)c3cc(Cl)ccc3OC)C2)c1O,0,0.49488947,3322 -166315,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCC(F)(F)F)C1,0,0.28770155,10374 -166328,Cc1cccc(C)c1OCC(=O)N1CCc2ccccc2C1,0,0.16088738,19287 -166331,COc1ccc(C2(CNC(=O)c3ccc(N)cc3)CCCC2)cc1,0,0.3343582,8093 -166341,COc1ccc(F)c(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c1,0,0.30063406,9686 -166348,O=C(Nc1nccs1)c1ccc(COc2ccccc2)o1,0,0.24757347,12913 -166356,COc1ccc(NC(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c(Cl)c1,0,0.31632596,8913 -166373,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C(C)(C)O)C1,0,0.2342002,13860 -166391,CCN(CCO)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.48403326,3542 -166400,CC(=O)NCCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.08512691,23503 -166423,Cc1cc(Cl)c2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1,0,0.5664543,2165 -166426,COc1cccc(CC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.23906048,13509 -166441,OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccccc1F,0,0.24341668,13209 -166452,CC(=O)c1cccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c1,0,0.25917557,12146 -166472,COc1ccc(CN2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cc1OC,0,0.35394993,7277 -166487,CC(C)(C)CN1CCN(CCCc2ccccc2)C(CCO)C1,0,0.2191338,14897 -166504,Cc1cc(Cl)c2oc(C(=O)N3CCN(c4cccc(C)n4)CC3)c(C)c2c1,0,0.64715946,1224 -166509,CC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.22035226,14801 -166513,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(F)(F)F,0,0.35813582,7117 -166518,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(SC)cc3)C2)cc1,0,0.28867075,10322 -166526,Cc1ccc2oc(C(=O)N3CCN(CCO)CC3)c(C)c2c1,0,0.26471332,11775 -166545,CSc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.2215523,14713 -166551,COc1cc(C(=O)NC2CCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.14538567,20373 -166553,CC(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.21219556,15346 -166554,O=C(NCCc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08772847,23412 -166561,OCc1c(OCc2cccc(F)c2)ccc2ccccc12,0,0.5138057,2962 -166563,NS(=O)(=O)c1ccc(CNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.22685233,14361 -166566,COc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1C,0,0.17617886,18095 -166571,COc1ccccc1/C=C/CN1CCCC(CO)(CCc2ccccc2)C1,0,0.33509916,8046 -166572,CC#CC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1,0,0.1918563,16947 -166586,CC(CCCC(C)(C)O)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.33197272,8171 -166612,COc1ccc(C(=O)C2CCCN(CCO)C2)c(C)c1,0,0.22568248,14442 -166621,CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)cc1,0,0.45051023,4270 -166625,COc1cc(Cl)c(CN2CCC(CCC(=O)NC3CC3)CC2)cc1OC,0,0.274369,11165 -166634,COc1cccc(CCNC(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)c1,0,0.13822481,20891 -166641,CCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.22222835,14671 -166650,COc1cc(OC)cc(C(=O)NCC2CCCN(Cc3cccc(C(C)=O)c3)C2)c1,0,0.32141677,8667 -166697,CC(C)N(C)Cc1nnnn1CC(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.12894785,21478 -166700,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CNC(C)=O)C1,0,0.176937,18049 -166704,O=C(Cc1cccc(F)c1F)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.19202335,16935 -166727,CCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3OC)cc2C1,0,0.32027513,8724 -166731,CN(Cc1ccc(F)cc1)Cc1nc(-c2ccccc2)no1,0,0.18369275,17532 -166734,COc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1,0,0.13577017,21070 -166740,COc1cccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1O,0,0.53789634,2573 -166758,CC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.11962906,22027 -166763,Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1,0,0.4186079,5121 -166777,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C(=O)O)o2)cc1,0,0.34511384,7621 -166782,Cc1ccc(C)c(NC(=O)CSc2cccc3cccnc23)c1,0,0.60797113,1641 -166783,O=Cc1ccc(N2Cc3ccccc3C2)cc1,0,0.577273,2026 -166801,CSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.3308455,8222 -166805,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.2130473,15290 -166817,CC(C(=O)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.24063264,13401 -166822,CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)N(C)C1=S,0,0.46882758,3844 -166835,O=C(CSCc1ccccc1Cl)Nc1ccc(C(=O)O)cc1,0,0.07997926,23627 -166837,Cc1ccc(C)c(OC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.15355992,19798 -166841,Cc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.40130407,5661 -166843,COc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(OC)c3)cc(C(=O)O)c2)c1,0,0.1255428,21681 -166846,COc1cccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c1,0,0.49402618,3337 -166852,O=C(/C=C\N1CCOCC1)c1ccc(Br)cc1,0,0.64473975,1247 -166869,OC1(c2ccc(Br)cc2)CCN(Cc2cccc(Br)c2)CC1,0,0.35752764,7139 -166870,O=[N+]([O-])c1ccccc1/C=C/CN1CCCC(CO)C1,0,0.32166687,8652 -166901,COc1ccc(OC)c(CNc2ccc3c(c2)CCC3)c1,0,0.44354615,4448 -166915,CCN1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.11168621,22426 -166917,CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.15117973,19985 -166927,Clc1cccc(CN2CCCCCC2)c1Cl,0,0.28307322,10626 -166948,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1[N+](=O)[O-],0,0.4555229,4147 -166957,COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl,1,0.46172345,4013 -166997,N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.3244769,8514 -167000,CC1(C)CC(=O)C(C(c2ccc(Br)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.43380654,4694 -167006,NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1,0,0.44260782,4470 -167029,CCOC(=O)NN=C1c2ccccc2-c2ccccc21,0,0.49479932,3323 -167033,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.3630552,6926 -167037,Clc1ccccc1CN1CCSCC1,0,0.25238752,12551 -167043,CCOC(=O)C1CCN(C/C=C/c2ccccc2)CC1,0,0.42022294,5075 -167049,Clc1ccc(N2CCN(Cc3ccco3)CC2)cc1,0,0.28880057,10318 -167050,COc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O,0,0.32700387,8383 -167052,O=C(NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.29021558,10243 -167056,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1,0,0.21742721,14996 -167063,Clc1cccc(CN2CCCCCC2)c1,0,0.3030988,9558 -167069,COc1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.24611369,13021 -167076,Cc1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,0,0.45517197,4154 -167093,O=[N+]([O-])c1cc2c(cc1CN1CCN(CCOCCO)CC1)OCO2,0,0.24836402,12865 -167097,COc1ccc(C(=O)NCC(=O)c2ccccc2)cc1,0,0.21206252,15352 -167102,COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1,0,0.45953533,4068 -167104,NC(=O)C1CCCN(Cc2ccc3ccccc3c2)C1,0,0.25031513,12707 -167110,COc1cc([N+](=O)[O-])ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.14277364,20553 -167122,CC1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1,0,0.24241057,13278 -167128,COc1ccc(CCCC(=O)Nc2cc(C)ccc2OC)cc1,0,0.35742068,7143 -167130,O=[N+]([O-])c1ccccc1OCCN1CCCC1,0,0.3318607,8179 -167135,Cc1cccc(OCCn2ccnc2)c1,0,0.27573618,11076 -167140,COc1ccc(CCC(C)NCc2ccc(F)cc2)cc1,0,0.2996381,9736 -167147,CN(C)c1nc(NCc2ccccc2)nc(SCC(N)=O)n1,0,0.16161035,19233 -167148,Cc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,0,0.21654467,15054 -167152,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Br)cc1,0,0.43685094,4619 -167179,C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.16354519,19067 -167183,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)cc1Cl,0,0.11618175,22203 -167184,Cc1nc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc1C(=O)N(C)C,0,0.2666831,11650 -167194,Cc1ccc(OCCCCCN2CCOCC2)cc1,0,0.2859917,10450 -167230,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,0,0.21597064,15097 -167241,COc1ccc(CCC(C)N2CCC(CO)(Cc3ccccc3)CC2)cc1,0,0.32976496,8265 -167249,CCc1cc(C)cc(OCCOc2ccccc2/C=N/NC(C)=O)c1,0,0.7742656,382 -167254,CC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O,0,0.71559536,693 -167270,COC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.30176267,9631 -167271,Cc1ccc(O)c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,0,0.4256324,4916 -167272,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.58925223,1881 -167275,Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.34930602,7441 -167276,COc1cccc(OC)c1C(=O)NC(C)CCc1ccccc1,0,0.28707734,10401 -167280,Cc1ccc(C(=O)NC2CCCCCCC2)c(Cl)c1,0,0.2601885,12070 -167287,COc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1,0,0.43598437,4636 -167303,CCOC(=O)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1,0,0.2876204,10381 -167307,O=C(Nc1ccccc1)OCCOc1ccccc1Br,0,0.27525762,11107 -167312,CCCCOc1ccc(CN2CCSCC2)cc1,0,0.30314052,9554 -167361,Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1,0,0.41236195,5308 -167372,CCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1,0,0.22933128,14191 -167391,COc1cccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1,0,0.1419509,20613 -167402,O=[N+]([O-])c1ccc(Cl)cc1CN1CCCCCC1,0,0.31635445,8909 -167404,COc1ccc(Br)cc1CN1CCCCCC1,0,0.26096407,12025 -167407,O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1,0,0.2538432,12458 -167408,O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.2654644,11733 -167420,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(Cl)cc1,0,0.2172671,15006 -167423,Cc1cccc(CC(=O)Nc2cccnc2)c1,0,0.21252078,15326 -167432,CCc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.22387378,14563 -167434,Cc1ccc(-c2csc(NC(=O)CN3CCOCC3)n2)cc1C,0,0.25050804,12688 -167437,COc1ccc(CCC(=O)NC(C)C2CCCO2)cc1,0,0.24022838,13428 -167446,c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.2801343,10823 -167456,Cc1cc(C)cc(OCCn2ccnc2)c1,0,0.28446698,10540 -167472,COc1ccc(C(=O)NCCCCNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.36984172,6681 -167488,O=[N+]([O-])c1cccc(C(=NCc2ccccc2)NO)c1,0,0.3391647,7865 -167498,Cc1cc(OC(=O)c2cccc([N+](=O)[O-])c2)c(C)cc1CN1CCOCC1,0,0.4710281,3796 -167522,[O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21,1,0.55179375,2366 -167523,Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl,1,0.9008291,56 -167538,COc1ccc(CC(=S)NCCc2ccccc2)cc1,0,0.3201397,8727 -167539,CCOc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.2639005,11836 -167540,C=CCc1ccccc1Oc1cc(F)nc(N)n1,0,0.1845609,17485 -167551,COc1ccc(OC)c(C(C)NC(=O)C(C)Cc2ccccc2)c1,0,0.13967608,20793 -167569,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1,0,0.4338091,4692 -167574,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccccc2)CC1,0,0.18910882,17158 -167590,Fc1ccccc1OCCCCN1CCCCC1,0,0.2629546,11899 -167601,O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2,0,0.33894205,7878 -167605,Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nsnc12,0,0.3034439,9534 -167618,COc1ccc(Br)cc1CN1CCSCC1,0,0.24493586,13113 -167634,O=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.28668296,10416 -167635,O=C(CN1CCCCC1)N/N=C/c1ccccc1Br,0,0.35591894,7202 -167638,Cc1cccc(C)c1OCCCn1ccnc1,0,0.3475696,7517 -167642,Fc1ccccc1CN1CCN(c2ncccn2)CC1,0,0.2167219,15043 -167649,CC1=C(C)CC(C(=O)Nc2nccs2)C(C(=O)O)C1,0,0.27834773,10914 -167652,Cc1ccc(C)c(CN2CCSCC2)c1,0,0.24564818,13054 -167665,Clc1ccccc1CN1CCN(c2ncccn2)CC1,0,0.25070548,12677 -167676,COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1)CC2,0,0.45326823,4205 -167689,Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1,0,0.5961631,1788 -167692,COc1c(Cl)cnn(-c2cccc(C)c2)c1=O,0,0.4210605,5052 -167693,COc1ccc(CCNC(=O)C2C3CCC(C3)C2C(=O)O)cc1OC,0,0.21737069,14999 -167710,Brc1cccc(CN2CCCCCC2)c1,0,0.26599836,11699 -167736,COc1cccc(CN2CCN(CC(=O)NCCc3ccccc3)CC2)c1,0,0.17288591,18365 -167771,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1,1,0.20584102,15853 -167789,O=C(NCCN1CCCCC1)Nc1ccc(Br)cc1,0,0.2586724,12173 -167790,COc1ccccc1CC(=O)NCCN1CCCCC1,0,0.17657347,18068 -167797,Cc1ccccc1NC(=O)CN1CCc2ccccc2C1,0,0.19003807,17074 -167806,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]ncc2c1,0,0.34404618,7658 -167810,Cc1ccc(C)c(C(C)NC(=O)Cc2cccs2)c1,0,0.2114383,15395 -167813,Cc1cc(NC(=O)Cc2ccccc2C)no1,0,0.23241918,13979 -167817,CCC(C)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.13781473,20923 -167828,COc1cc2c(cc1OC)C(c1ccccc1F)NCC2,0,0.3182459,8826 -167837,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCNC(C)=O)C1,0,0.13022546,21401 -167862,Cc1ccc(NC(=O)NC(=O)c2ccccc2)cc1F,0,0.3190023,8788 -167879,Cc1ccccc1S(=O)(=O)NCC1CCCO1,1,0.14695525,20256 -167920,O=C(Nc1ncccn1)c1cccc(Cl)c1,0,0.26301852,11894 -167943,O=c1[nH]c(/C=C/c2cccc(Br)c2)nc2ccccc12,0,0.872422,105 -167953,Cc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1,0,0.44086453,4517 -167980,Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)nc1,0,0.39180624,5952 -167981,Cc1c(C=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(O)[nH]c(=O)c1C#N,0,0.37976047,6328 -167993,Nc1ccccc1NC(=O)NC(=O)c1ccccc1,0,0.22612578,14406 -167999,Cc1c(O)nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)[nH]c1=O,0,0.18435144,17502 -168022,Cc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.59640914,1785 -168052,CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.27182722,11317 -168081,CCOc1cc(C=O)cc(N=Nc2cccc([N+](=O)[O-])c2)c1O,0,0.713987,703 -168088,CCCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.2133461,15266 -168093,Cc1cccc(OCCn2ccnc2)c1C,0,0.27633986,11049 -168095,O=C(NCC1CCCCC1)c1ccc(F)cc1Cl,0,0.21529336,15140 -168097,CC1CN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)O1,0,0.22871995,14227 -168106,CCC(Cc1ccccc1)NC(=O)C1CC1,0,0.23042135,14117 -168108,CN(C)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2,0,0.3769221,6407 -168110,COC(=O)CNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.14350699,20509 -168155,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.31342298,9064 -168171,COC(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.16800547,18752 -168176,Cc1ccccc1CC(=O)NC1CCCc2ccccc21,0,0.2826719,10655 -168197,CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1,0,0.21008942,15502 -168202,O=C(NCC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.2563666,12303 -168203,CCS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1,0,0.17600587,18103 -168213,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1,0,0.19901791,16383 -168214,CCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1,0,0.2154659,15122 -168225,COc1ccc(C(=O)Nc2ccc3ccccc3n2)c(OC)c1OC,0,0.61568224,1556 -168244,Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3C)cc(C(=O)O)c2)c1C,0,0.13385813,21206 -168246,Cc1ccc(CN2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.18257768,17623 -168251,CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C,0,0.2636472,11847 -168276,Cc1ccc2c(C)c(C(=O)N3CCC(O)(c4ccccc4)CC3)oc2c1C,0,0.5133133,2975 -168298,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(OC)cc3F)C2)cc1,0,0.25970882,12111 -168311,COc1cc(N)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.8496476,153 -168333,Cc1nnc(NC(=O)CN2CC(C)OC(C)C2)s1,0,0.13425939,21180 -168337,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.23214023,13995 -168343,COc1ccc(CCc2nnc(NS(C)(=O)=O)s2)cc1,0,0.18772852,17258 -168380,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccccc1,0,0.19141775,16986 -168391,COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.8110876,252 -168406,Cc1cc(C)c(OCCn2ccnc2)c(C)c1,0,0.29801273,9829 -168416,O=C1c2ccccc2C(=O)N1CCOc1ccc(F)cc1,0,0.24251615,13268 -168445,C=CCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.5941438,1816 -168463,C=C(C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.1112695,22443 -168469,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.41517362,5228 -168471,CN1CCN(c2nc(-c3ccc(Cl)cc3)cc(=O)[nH]2)CC1,0,0.38582078,6144 -168475,Cc1nn(-c2ccc(NC(=O)c3ccncc3)cc2)c(C)c1Cl,0,0.47711146,3682 -168483,CCOCCOc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.37926805,6346 -168489,O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.7181866,673 -168500,C=CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1,0,0.33231336,8157 -168518,O=C(NCc1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.19786479,16479 -168521,COc1ccc(C(=O)Oc2cc(C)c(CN3CCOCC3)cc2C)cc1OC,0,0.45085955,4261 -168528,Cc1c(C(C)(C)C)s/c(=N/S(=O)(=O)c2ccccc2)n1C,0,0.31368217,9049 -168531,COc1cc(CN2CCN(CCCc3ccccc3)CC2CCO)cc(OC)c1,0,0.31568995,8948 -168554,COc1cc(CN2CCN(CC3CC3)CC2CCO)cc(OC)c1,0,0.25053293,12684 -168565,O=C(NCC(=O)N1CCCC1)c1ccc(Br)o1,0,0.092276335,23244 -168621,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCC(F)(F)F,0,0.27688348,11015 -168626,COc1cc(CN2CCCC(N3CCN(c4ccccc4C)CC3)C2)ccc1O,0,0.36170346,6984 -168628,COC(=O)c1ccc(CN2CCCC(C(=O)c3ccccc3OC)C2)cc1,0,0.24619827,13016 -168635,Cc1ccc(C(C)NC(=O)C2CCCC2)cc1C,0,0.1816694,17706 -168638,CCN1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1,0,0.3626589,6941 -168640,O=C1Nc2ccc(Br)cc2C1Cc1ccccc1F,0,0.41209906,5319 -168645,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CSC)C1,0,0.16945407,18640 -168651,N#Cc1cnc(SCC(=O)N2CCCCC2)nc1N,0,0.18316382,17572 -168656,CN(CC(=O)Nc1ccccc1Cl)C1CCCCC1,0,0.25104675,12656 -168675,CC(C)c1ccc(N(CCc2ccccn2)C(=O)C(C)(C)C)cc1,0,0.2447166,13128 -168708,COc1ccc(-c2csc(NC(C)c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1,0,0.594719,1806 -168726,Cc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1,0,0.2599052,12092 -168734,OCCOCCn1c(C(CO)Nc2nc(-c3ccccc3Br)cs2)nc2ccccc21,0,0.54691446,2444 -168736,COC(=O)c1ccc(CN2CCc3ccccc32)cc1,0,0.3657326,6823 -168745,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1,0,0.23211983,13997 -168766,CCCCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.18465304,17478 -168767,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(OC)cc2)C1,0,0.22368388,14575 -168777,CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,0,0.21351975,15258 -168780,CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O,0,0.43604076,4634 -168784,CCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O,0,0.41249168,5305 -168793,O=C1N(Cc2ccccc2)c2ccc(Cl)cc2C12OCCO2,0,0.35514823,7228 -168796,Cc1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1C,0,0.26636356,11677 -168804,O=C1N(Cc2ccccc2)c2ccccc2C12OCCO2,0,0.2500293,12728 -168819,CCC(=O)Nc1ccc(OCC2CCCO2)cc1,0,0.2314404,14044 -168825,CCOc1cc(-c2nnn(CC(=O)N3CCCCC3)n2)ccc1OC,0,0.142401,20580 -168842,Cc1ccc(C)c2c1N(Cc1ccccc1)C(=O)C21OCCO1,0,0.4576794,4106 -168845,Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.40390408,5587 -168848,C=CCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,0,0.24935283,12779 -168849,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CC1,0,0.23903506,13512 -168852,O=[N+]([O-])c1ccc(NC(=S)N2CCCC2)cc1,0,0.31247365,9096 -168855,Cc1ccc2[nH]c(C(=O)N3CCN(C=O)CC3)cc2c1,0,0.3918556,5949 -168865,CC(C)OCCCNC(=O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.08960917,23346 -168867,CCOC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.46488908,3943 -168871,COC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1,0,0.42341986,4972 -168874,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cn1)C2=O,0,0.11177519,22420 -168875,Cc1cc(C)cc(C(=O)NCCCN2CCOCC2)c1,0,0.22911927,14203 -168900,CC(NC(=O)C1CCC(C)(C(=O)O)C1(C)C)c1ccccc1,0,0.09834902,22995 -168906,CC(C)N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,0,0.17608896,18099 -168944,CC1CN(C(=S)Nc2ccc(Cl)cc2)CC(C)O1,0,0.2797546,10841 -168947,Cc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.21982375,14847 -168948,O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccco1,0,0.21371742,15244 -168952,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1,0,0.24818872,12873 -168962,O=C(Nc1cccnc1)Nc1cccc([N+](=O)[O-])c1,0,0.24345934,13205 -168976,Cc1cc(C)nc(NC(=O)c2ccc(C)c(C)c2)n1,0,0.47951815,3627 -168978,COc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1C,0,0.7384411,558 -168984,O=C(Nc1cccc2c1CCCC2)c1ccccc1Br,0,0.4156129,5208 -168986,S=C(NCc1ccncc1)Nc1ccc(Br)cc1,0,0.39698276,5777 -168994,Fc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.46525547,3932 -169015,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1,0,0.27797455,10946 -169032,Cc1ccc(SCC(=O)NCCc2ccc(F)cc2)cc1,0,0.14883846,20141 -169035,CNc1ccc(OC)cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1,0,0.4176027,5146 -169039,Cc1ccc(Cl)c(N/C=C/C(=O)c2ccccc2)c1,0,0.6198656,1501 -169062,O=C(O)c1ccc(NC(=O)c2ccccc2Br)c(NC(=O)c2ccccc2Br)c1,0,0.23593037,13733 -169098,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O)cc1,0,0.19251354,16891 -169102,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.3229366,8601 -169107,CCN(CC)CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,0,0.37490296,6478 -169132,Cc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C,0,0.3810319,6290 -169142,CCN1CCN(C(=O)CSc2ccc(C)cc2)CC1,0,0.15663844,19577 -169155,COc1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,0,0.4964178,3296 -169191,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)cc1,0,0.2860995,10445 -169195,COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1,0,0.551701,2368 -169205,CCCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.49628052,3298 -169206,Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1,0,0.33946505,7851 -169230,COc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.26503795,11756 -169231,Cc1cc(C(=O)Nc2ccccc2C(=O)O)oc1C,0,0.17729041,18028 -169233,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.111752175,22423 -169246,CC(C)(C)OC(=O)NNc1c2ccccc2nc2ccccc12,0,0.6385489,1300 -169252,COc1ccc(N2C(=O)CC(Cc3ccccc3OC)C2=O)cc1,0,0.3200712,8733 -169282,CCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.18666595,17342 -169294,Cc1ccn2c(NC(=O)c3ccccc3)c(-c3ccccc3)nc2c1,0,0.6080442,1638 -169302,COc1cc(C(=O)Nc2cccc3c2CCCC3)cc(OC)c1OC,0,0.57915425,2003 -169312,CC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.27414152,11182 -169332,Cc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)cc1,0,0.25810486,12198 -169352,Cc1csc(NC(=O)Cc2ccc(Br)cc2)n1,0,0.30564976,9420 -169369,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O,0,0.42966866,4806 -169370,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O,0,0.42966866,4807 -169414,O=C(Cc1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.17179109,18450 -169430,CC(CCc1ccccc1)NC(=O)CC(C)c1ccccc1,0,0.32458025,8506 -169438,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccnc1,0,0.20328084,16072 -169443,CO/N=C(\c1ccccc1)c1cccnc1,0,0.31605765,8934 -169446,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(F)cc1,0,0.30742687,9326 -169447,CC(CC(=O)NCCc1ccc(F)cc1)c1ccccc1,0,0.15852417,19459 -169458,COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.7566653,453 -169466,Fc1ccccc1-c1nnc2ccc3ccccc3n12,0,0.4882995,3451 -169473,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)c(OC)c1,0,0.24644236,12997 -169491,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)ccc1OC,0,0.340094,7822 -169506,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Cl,0,0.23953211,13476 -169522,COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1,0,0.22092889,14756 -169550,CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.22876756,14224 -169556,CC(C)Nc1nc(Cl)nc(Nc2ccccc2)n1,0,0.3019629,9617 -169558,O=C(Cc1ccc(Cl)cc1)NC1CCCCCC1,0,0.26534367,11748 -169559,COc1ccccc1N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,0,0.2788393,10887 -169577,CC1CN(C(=S)Nc2ccccc2)CC(C)O1,0,0.28652823,10427 -169582,CC(=O)c1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.31853524,8813 -169585,CCC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.3435068,7685 -169590,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC,0,0.27183822,11316 -169592,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.232601,13962 -169611,CCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.2644973,11791 -169638,CC(Cc1ccccc1)NC(=O)c1ccc(N)cc1,0,0.3067021,9360 -169646,CCCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.14872049,20151 -169654,COc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.22568329,14441 -169657,Cc1cc(OCC(O)CN(C)C(=O)C(C)Oc2ccccc2)ccc1Cl,0,0.26448935,11792 -169668,COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1Br,0,0.48234624,3580 -169685,CC(=O)NCCc1nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2n1C,0,0.35380107,7282 -169693,COc1ccc(CCNC(=O)CCC(=O)NC2CCCCC2)cc1OC,0,0.12412568,21774 -169696,COc1cccc(CNC(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)c1,0,0.25296816,12515 -169699,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.28326672,10616 -169712,O=C(NCCc1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.2990519,9773 -169724,CCOC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.22010924,14816 -169733,O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cc(Cl)ccc1Cl,0,0.5229188,2835 -169744,CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1,0,0.37175897,6619 -169752,C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17372033,18290 -169766,O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.11571796,22222 -169787,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1[N+](=O)[O-],0,0.46064788,4039 -169822,Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1,0,0.166899,18832 -169827,Cc1cccc(Nc2nc(Cl)nc(NC(C)C)n2)c1,0,0.35258403,7326 -169832,Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3F)CC2)cc1,0,0.33128563,8198 -169834,CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.27685434,11018 -169839,CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.28569308,10465 -169851,COCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.23687527,13672 -169877,COc1ccc(OC)c(Nc2cc(C)c3ccccc3n2)c1,0,0.6955552,832 -169882,COc1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1,0,0.35128614,7370 -169906,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.18904427,17164 -169930,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1C,0,0.16264056,19136 -169935,COc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.5477987,2433 -169938,COC(=O)C1C(=O)C(C(=O)c2ccccc2)C(=O)CC1(C)C,0,0.17361179,18295 -169981,c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2,0,0.38843304,6055 -169990,O=C(CCc1ccccc1)NCc1ccc(F)cc1,0,0.19499795,16701 -170013,N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1,0,0.32041043,8720 -170014,COc1ccc(CC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1OC,0,0.3284251,8316 -170033,O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc(O)cc1,0,0.64853656,1213 -170035,COc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.32018578,8725 -170040,O=C(O)CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.15416102,19755 -170049,CCOc1ccc(N=Cc2ccc3ccccc3c2)cc1,0,0.69352865,844 -170053,COc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O,0,0.3220525,8633 -170072,COc1ccccc1CN1CCc2c([nH]c3ccccc23)C1,0,0.4717488,3783 -170079,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1,0,0.3748351,6481 -170093,Cc1cc(NC(=O)c2ccccc2)cc(NC(=O)c2ccccc2)c1C,0,0.34629464,7572 -170107,O=C(Nc1ccccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.11640394,22184 -170122,CC(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.5159727,2922 -170132,CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1,0,0.71999025,662 -170141,Cc1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-],0,0.36417115,6884 -170144,CC(C)C(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)C(C)C)ccc1-2,0,0.37213647,6601 -170178,CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N,0,0.6912235,867 -170181,Cc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.2775493,10970 -170204,O=C(Nc1ccccc1O)N1c2ccccc2Sc2ccccc21,0,0.49245614,3369 -170206,COc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1OC,0,0.27799687,10944 -170216,Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1,0,0.5822668,1963 -170218,Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.23076193,14091 -170259,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.2790804,10877 -170260,C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1,0,0.23466392,13835 -170265,COc1ccc(CNC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.24367474,13190 -170266,O=C(CCC(=O)NC1CCCCC1)NCc1ccc(F)cc1,0,0.17453635,18221 -170278,CC(NC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1)c1ccccc1,0,0.28666675,10418 -170281,COc1ccc(C(=O)NCC(O)CN2CCOCC2)cc1[N+](=O)[O-],0,0.21154422,15388 -170292,COc1ccc(CCN=Cc2ccc(O)cc2)cc1OC,0,0.3634309,6913 -170303,COc1cc(C(=O)O)ccc1OCc1ccncc1,0,0.105698675,22699 -170305,Cc1ccnc(OC(C(=O)O)C(OCc2ccccc2)(c2ccc(F)cc2)c2ccc(F)cc2)n1,0,0.5162193,2918 -170317,Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.49622652,3300 -170319,CCOc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.30183625,9625 -170329,O=[N+]([O-])c1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.32104784,8686 -170330,COc1ccc(CN(C)C2CCN(C)CC2)cc1OC,0,0.28275976,10652 -170332,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.30157936,9641 -170341,COC(=O)C(NC(=O)c1ccccc1C(=O)O)c1ccc2ccccc2c1,0,0.16393596,19034 -170389,CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.2067483,15779 -170392,CCOc1ccc(C(=O)NCCCCNC(=O)c2ccc(OCC)cc2)cc1,0,0.240967,13377 -170415,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-],0,0.26022005,12068 -170423,COc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1,0,0.19080272,17017 -170455,O=CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,1,0.3573981,7146 -170473,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccccc2F)CC1,0,0.34057695,7801 -170491,CCCCCn1c(=O)c(C(=O)Nc2ccccc2N)c(O)c2ccccc21,0,0.6009395,1726 -170504,CCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.40896675,5424 -170519,CCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.45253944,4227 -170528,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.092363276,23241 -170531,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.251911,12579 -170534,CC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1,0,0.54168504,2523 -170543,Cc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.14699425,20254 -170545,O=C(COc1ccccc1)Nc1ccccc1F,0,0.16899398,18682 -170547,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1O,0,0.4473183,4348 -170556,CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)=C1Cl,0,0.72182816,647 -170561,O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc([N+](=O)[O-])cc1,0,0.40473717,5564 -170564,O=C(Nc1cccc2c1CCCC2)c1ccccc1Cl,0,0.38258415,6237 -170617,Cc1cc(Nc2ccc(Br)cc2)nc(-c2ccccc2O)n1,0,0.7851037,342 -170631,COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC,0,0.4456543,4389 -170634,CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1cccc(C)c1C,0,0.45874685,4086 -170639,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.27621615,11055 -170645,COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2)cc1,0,0.14882953,20142 -170646,COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1,0,0.44469476,4415 -170647,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1,0,0.41978687,5087 -170653,COc1ccc(Cl)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.5025595,3195 -170667,COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2C)cc1,0,0.10704254,22634 -170672,O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.183144,17573 -170675,Cc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1,0,0.61746633,1530 -170682,COC(=O)c1cc(C(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1,0,0.41678715,5166 -170687,Cc1ccc(C)c(C(=O)CSc2nc(C)cc(=O)[nH]2)c1,0,0.15240085,19891 -170708,Cc1cccc(NC(=O)c2cnccn2)c1,0,0.30690658,9349 -170710,O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1,0,0.70722747,749 -170723,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.15417248,19753 -170724,CCN(CC)CCC(O)(c1ccccc1)C1CCCCC1,0,0.29523036,9974 -170734,COc1cccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)c1,0,0.18362269,17539 -170735,COc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.18133768,17739 -170744,Oc1ccccc1C=Nc1cccc2ccccc12,0,0.76974267,396 -170750,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.35262722,7325 -170766,O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1,0,0.59608865,1789 -170773,O=C(CSc1ccccc1)NCc1ccccc1,0,0.23966646,13465 -170777,NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.32153857,8660 -170788,O=C1NC(c2ccc(F)cc2)Oc2ccccc21,0,0.3299097,8256 -170791,O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1,0,0.23671961,13684 -170795,Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.1519757,19924 -170796,Cc1cccc2cc(C#N)c(N3CCOCC3)nc12,0,0.5629381,2219 -170811,Cc1ccnc(SC2CC(=O)N(c3ccc(F)cc3)C2=O)n1,0,0.310552,9165 -170815,CC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.22555265,14449 -170825,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1,0,0.13706093,20969 -170831,NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.14660555,20282 -170836,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1,0,0.19889528,16392 -170847,CCCOc1ccc(CC(=O)N/N=C\c2ccc(F)cc2)cc1,0,0.4649459,3941 -170850,COc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.19876297,16400 -170855,O=c1[nH]c(O)c(C=Nc2cc(F)cc(F)c2)c(=O)[nH]1,0,0.44877565,4311 -170888,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC,0,0.31495804,8990 -170904,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1,0,0.1776809,18002 -170905,Cc1c(NS(=O)(=O)c2ccc(N=NN(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.35078314,7389 -170948,COc1ccc2oc(=N)c(C(=O)Nc3ccc(Cl)cc3)cc2c1,0,0.6917909,860 -170955,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,0,0.7560164,460 -170961,COc1cc(C)ccc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.3078669,9302 -170962,Cc1ccc(C(C)C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.2104047,15467 -170966,Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.18559907,17409 -170968,CCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1,0,0.30558094,9427 -170980,CC(=O)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C)=O)ccc1-2,0,0.3584925,7103 -170983,Cc1nc2ccc(C(=O)O)cc2c2c1CC(CN)O2,0,0.14349097,20511 -171008,NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1,0,0.20095658,16239 -171023,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.22474314,14497 -171027,COC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.26892492,11489 -171030,CCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21,0,0.43511283,4663 -171044,CCN(C(=O)N1CCOCC1)c1ccccc1C,0,0.17786318,17981 -171045,Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1[N+](=O)[O-],0,0.27837417,10910 -171047,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.23427264,13856 -171055,Clc1c(-c2ccccc2)nc2ccccn12,0,0.42793998,4850 -171058,CCOC(=O)c1c[nH]c2ccc3ccccc3c2c1=O,0,0.41132325,5348 -171068,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1,0,0.348008,7499 -171071,CC(NC(=O)c1ccncc1)c1ccccc1,0,0.29533705,9968 -171085,COc1cccc(N2CCN(C(=S)Nc3ccccc3OC)CC2)c1,0,0.24652237,12990 -171095,Cc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c1,1,0.8505635,151 -171098,COc1ccccc1NC(=O)Nc1ccccc1C#N,0,0.38371497,6204 -171107,Cc1ccc(Cn2c(N)nc3ccccc32)cc1,0,0.4670378,3880 -171129,NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2,0,0.4497133,4289 -171139,CCn1c(CN(C)c2ccccc2)nc2ccccc21,0,0.34832478,7479 -171155,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)CC1,0,0.102491744,22828 -171160,Nc1ccc2nc(COc3ccccc3)[nH]c2c1,0,0.5550221,2321 -171168,Cc1c(NC(=O)C(C)C)cccc1-c1nc2ncccc2o1,0,0.28429937,10550 -171169,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1,0,0.5037046,3164 -171175,COc1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.3627268,6940 -171176,CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,0,0.37144366,6634 -171188,COc1ccc(CC2SC(N)=NC2=O)cc1,0,0.28403798,10570 -171191,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1Cl,1,0.47161528,3785 -171222,COCc1nnc(NC(=O)CCc2ccc(OC)cc2)s1,0,0.22574976,14437 -171228,O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1,0,0.56231105,2226 -171241,COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl,0,0.5123779,2990 -171244,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl,0,0.16495147,18972 -171245,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1F,0,0.15386944,19777 -171247,CCOC(=O)C1CCCN(CC(=O)Nc2nccs2)C1,0,0.16684666,18838 -171252,COc1ccc(Nc2ncnc3ccc(Br)cc23)c(OC)c1,0,0.62121236,1482 -171254,CNc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6604671,1111 -171263,Cc1nc2ccccc2n1CCOc1ccccc1,0,0.3372064,7955 -171266,NC(=O)C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1,0,0.17305712,18350 -171275,Cc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.23542973,13773 -171279,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O,0,0.7210857,654 -171297,Cc1ccc2nc(-c3ccc(O)cc3)oc2c1,0,0.53063375,2691 -171302,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.21210149,15351 -171304,Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2,0,0.38205603,6260 -171307,COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1,0,0.6673985,1058 -171312,N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.10454614,22755 -171313,Cc1ccc(CNc2nnnn2C)cc1,0,0.18804778,17240 -171314,COc1ccc(CNc2nnnn2C)c(OC)c1,0,0.17062229,18545 -171325,Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1,0,0.557217,2299 -171326,O=C(c1cccc(Br)c1)N1CCCc2ccccc21,0,0.3894095,6027 -171345,Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1,0,0.57917154,2002 -171363,O=C(O)CCCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.2916925,10161 -171365,Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)cc1N(C)S(C)(=O)=O,0,0.17622425,18091 -171378,Cc1ccc(C)c(NC(=O)CCc2ccc(C)o2)c1,0,0.45113364,4259 -171388,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3OC)CC2)c1,0,0.32687297,8387 -171404,CCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc2ccccc21,0,0.46297392,3989 -171418,CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.0826838,23573 -171419,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)(C)C,0,0.33761257,7937 -171431,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1C,0,0.34323958,7695 -171437,CCn1c(CNC(=O)c2ccc(F)cc2)cc2ccccc21,0,0.22986858,14153 -171444,CCn1c(CNC(=O)c2ccccc2F)cc2ccccc21,0,0.28319803,10621 -171446,COc1cc(SC)ccc1C(=O)Nc1ccc2ncccc2c1,0,0.4545677,4173 -171477,CCOc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1,0,0.7678233,405 -171486,COc1ccc(S(=O)(=O)N2CCCC2)cc1Br,0,0.18629114,17363 -171493,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CC(=O)O)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.074756615,23764 -171504,Cc1cccc(NC(=O)c2cccnc2)c1C,0,0.19617932,16612 -171549,Cc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.17063498,18542 -171572,CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.17496313,18185 -171585,COc1cc(N=Cc2c(O)c3ccccc3oc2=O)c(OC)cc1Cl,0,0.51732296,2902 -171597,CCOc1ccccc1NC(=O)Cc1cccs1,0,0.26440284,11797 -171620,CCOC(=O)c1ccccc1N=Cc1c(O)c2ccccc2oc1=O,0,0.5288857,2719 -171624,CC(C)OC(=O)Cn1c(-c2ccccc2)c(-c2ccccc2)nnc1=O,0,0.19755286,16513 -171635,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2,0,0.24345389,13207 -171650,COc1ccc(NC(=O)c2cccnc2)cc1OCC(C)C,0,0.33735713,7946 -171656,CCCOc1ccc(C(=O)Nc2cccnc2)cc1,0,0.26288632,11901 -171684,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N(C)C)ccc23)cc1,0,0.3706032,6662 -171687,CN(C)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.36354625,6908 -171702,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1,0,0.111633636,22428 -171723,Cc1ccc(C)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.7331106,595 -171730,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.25046977,12691 -171731,Cc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.5795056,1995 -171751,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.24719404,12941 -171754,O=C(CCN1CCOCC1)Nc1ccc(F)cc1,0,0.15241794,19887 -171763,Cc1cccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1,0,0.53517306,2615 -171764,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCCN1CCOCC1,0,0.25345635,12487 -171769,CC(=O)N1N=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1,0,0.46075648,4036 -171797,CC1(C)CC(NC(=O)c2cccc(Cl)c2)CC(C)(C)N1,0,0.28414816,10564 -171804,Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc1,0,0.29950836,9744 -171808,COc1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1,0,0.20412013,16007 -171813,CCCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.24042596,13416 -171822,CCOC(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.21965294,14857 -171835,COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1,0,0.61210746,1592 -171839,CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.2678616,11568 -171848,COc1ccc(OC)c(/C=N/NC(=O)c2ccncc2)c1,0,0.5293736,2713 -171849,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1,0,0.25604376,12333 -171860,CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.436914,4616 -171869,CC(C)c1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.69220567,857 -171892,CCN(CC)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.114090316,22308 -171904,Cc1cc(=O)[nH]c(SCCc2ccccc2)n1,0,0.15425828,19746 -171906,O=C(Nc1ccc(Cl)cc1)Nc1ccccn1,0,0.33799317,7921 -171911,CC(C)NC(=O)C(C)Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.105804056,22695 -171936,COc1ccc(OC)c(CNc2ccc3c(c2)nc(C)n3C)c1,0,0.51349515,2971 -171942,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.26816332,11543 -171964,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O,0,0.46930578,3831 -171977,COc1cc(OC)c(NC(=O)C2CCCO2)cc1Cl,0,0.26284567,11906 -171988,Cc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.24116,13365 -171989,COc1ccccc1N1CCN(C(=O)c2cccc(C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1,0,0.3290479,8297 -171999,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.21252234,15325 -172005,N#Cc1ccccc1NC(=S)NC(=O)c1cccnc1,0,0.3887714,6045 -172008,COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1F,0,0.17831387,17958 -172011,Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N,1,0.74383116,521 -172014,COc1ccc(Cl)cc1S(=O)(=O)n1ccnc1,0,0.25968727,12113 -172024,O=C(O)c1cccc(CSc2nnc(-c3cccnc3)o2)c1,0,0.11158397,22434 -172047,Cc1cc(C)nc(SCc2c(F)cccc2Cl)n1,0,0.31907693,8783 -172055,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1,0,0.2596134,12119 -172066,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1,0,0.7177531,676 -172077,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O,0,0.2665253,11659 -172079,Cc1cc2ncn(C(=O)c3ccc(F)cc3)c2cc1C,0,0.40767595,5477 -172089,COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)cc1,0,0.38074917,6298 -172092,CSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.25411308,12444 -172093,Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.41451967,5249 -172096,COc1ccc(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)c(OC)c1,0,0.7668015,411 -172117,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C)c(C)c1,0,0.33529133,8037 -172130,CCOCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.38222498,6252 -172137,COc1cc2c(cc1OC)C(c1cccc(Cl)c1)CC(=O)N2,0,0.60993516,1614 -172153,Cc1ccccc1C(=O)N1CCCc2ccccc21,0,0.3806461,6305 -172169,COc1cc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(OC)cc1Cl,0,0.62937623,1390 -172177,Cc1ccc(OCC(O)CN2CCN(c3ccc(C)cc3)CC2)cc1,0,0.17047794,18554 -172183,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O,0,0.48333758,3561 -172212,COc1ccc(OC)c(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.14405344,20471 -172213,CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.19500884,16700 -172234,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(F)cc1,0,0.5471099,2440 -172239,Cn1c(SCc2cccc(Br)c2)nnc1-c1ccncc1,0,0.2087704,15608 -172243,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(N)=O)cc1,0,0.24119246,13362 -172249,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(C)=O,0,0.20019338,16294 -172250,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1,0,0.20726065,15742 -172256,CCC(=O)Nc1ccc(NCc2cccs2)cc1,0,0.2559893,12340 -172300,Cc1ccc(CNc2cc(C(=O)O)ccc2C)s1,0,0.13591616,21054 -172303,N#CCCn1cc(C(N)=O)c(-c2ccc3ccccc3c2)n1,0,0.40561625,5536 -172304,COc1cc2c(cc1OC)C(c1cccc(Cl)c1Cl)CC(=O)N2,0,0.66798997,1053 -172313,Cc1cc(Br)c(S(=O)(=O)NCc2cccnc2)cc1C,0,0.2021082,16156 -172316,NC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2,0,0.14913477,20121 -172328,O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2ccccc2s1,0,0.3223922,8621 -172348,COc1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1,0,0.2705465,11383 -172349,Clc1ccc2c(N3CCOCC3)ccnc2c1,0,0.3636108,6903 -172352,COCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.3236321,8562 -172359,CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.24241872,13277 -172377,COc1ccc(OC)c(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1,0,0.7700379,395 -172383,COc1cc(CNc2nc3ccccc3s2)cc(OC)c1OC,0,0.6427476,1261 -172421,CCOc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.2119001,15362 -172424,CCc1cc2c(=O)n(-c3ccccc3)c(SCC(N)=O)nc2s1,0,0.32095784,8693 -172452,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.16321035,19096 -172453,CCn1nccc1C(=O)Nc1ccc(C)c(C)c1,0,0.28232262,10685 -172463,O=C1CC(=O)N(c2ccccc2)C(=O)N1c1ccccc1,0,0.45523486,4151 -172472,COc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)c(OC)c1,0,0.3182364,8828 -172476,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl,0,0.14464761,20430 -172482,COCc1cc(C)nc2sc(C(=O)Nc3ccc(C(=O)OC)cc3)c(N)c12,0,0.66359884,1081 -172491,CCCc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1,1,0.25202796,12568 -172495,CC(C)(C)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.093196966,23209 -172507,Cc1nc(-c2ccc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)cc2)cs1,0,0.51357543,2969 -172512,CCN(CC)C(=O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.13814104,20897 -172528,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,0,0.31296235,9081 -172529,O=C(c1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25853625,12181 -172547,CC(C)(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1,0,0.07701683,23719 -172557,C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.19714077,16547 -172569,C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.29736397,9863 -172577,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.27560765,11089 -172580,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C(C)(C)C)[C@H]1CCCO,0,0.14519432,20385 -172582,O=C(NC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.13787052,20917 -172590,C#Cc1ccc([C@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.33025715,8244 -172591,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.25128245,12631 -172596,CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.33894286,7877 -172599,O=C(NCc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.120500065,21976 -172604,O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.15696445,19560 -172618,NC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.17406115,18257 -172631,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.14153609,20655 -172662,CCCCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.43208557,4731 -172664,CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.35922864,7076 -172684,O=C(Nc1ccc(Br)cc1)C1CC(c2c(F)cccc2Cl)=NO1,0,0.18769763,17264 -172706,CC(C)Oc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.14459886,20435 -172737,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1OC,0,0.2147027,15181 -172746,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1,0,0.13430576,21176 -172749,COc1cccc(C(=O)NCc2ccco2)c1OC,0,0.1825422,17627 -172755,COc1ccc2oc(=O)c(C(=O)NC(C)c3ccccc3)cc2c1,0,0.45939198,4070 -172757,CC1=C(C(=O)OC2CCC(C)CC2)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1,0,0.35054398,7399 -172760,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.24736576,12932 -172774,CC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,0,0.09929041,22969 -172777,COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC,0,0.49201357,3374 -172778,COc1cc(CNC(=O)c2cnc(C)cn2)cc(OC)c1,0,0.22929984,14194 -172797,COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.22278897,14632 -172807,Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.26807204,11553 -172812,Cc1ccccc1CNC(=O)COc1ccccc1,0,0.22156176,14711 -172821,CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.3611912,7003 -172849,COCc1cc(C)nc2sc(C(=O)Nc3ccccc3F)c(N)c12,1,0.7717223,392 -172860,Cc1ccc(C(=O)Nc2cccnc2)cc1Cl,0,0.1982162,16447 -172866,Cc1cccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)c1,0,0.62887156,1400 -172876,CC(C)Oc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.3236818,8555 -172880,Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)c1,0,0.14285187,20548 -172893,O=c1oc(-c2ccc(Br)cc2)nc2ccccc12,0,0.5457026,2462 -172896,O=C(N/N=C/c1cccnc1)c1cccc(Br)c1,0,0.4230417,4987 -172910,Cc1cccc(C)c1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.18922871,17143 -172918,COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,0,0.41918316,5104 -172928,CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.36945507,6698 -172932,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.3139351,9039 -172946,Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)NC1CCCCC1,0,0.12978105,21430 -172980,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(C(C)=O)c1C,0,0.19025992,17057 -172983,CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2Br)NC(=O)N1,0,0.37589532,6440 -172994,COc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC,0,0.38955873,6024 -173012,Cc1cc(Cl)ccc1NC(=O)C1COc2ccccc2O1,0,0.31625456,8920 -173013,CC(=O)Oc1ccc(C(=O)Nc2cccnc2)cc1,0,0.213143,15278 -173028,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1,0,0.18269451,17612 -173056,O=C(Cc1ccc(Cl)cc1)N1CCOCC1,0,0.15015312,20041 -173084,Cc1cc(C)c(C(N)=O)c(Nc2ccc(F)cc2)n1,0,0.43687677,4617 -173089,Cc1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.13790277,20915 -173090,COc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1OC,0,0.56429875,2198 -173094,COCCn1cc(-c2csc(N)n2)c2ccccc21,0,0.51403135,2952 -173098,Cn1c(=O)c2sccc2n(Cc2cccc(Br)c2)c1=O,0,0.31177968,9115 -173126,COc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.17977811,17854 -173144,C/C=C/c1ccc(OCCn2nnc3ccccc32)c(OC)c1,0,0.37704104,6405 -173145,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.14543878,20368 -173152,CCC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.22097899,14753 -173155,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.15087035,20003 -173157,COC(=O)C1=NN(C(=O)c2ccccc2)C(O)(c2ccc([N+](=O)[O-])cc2)C1,0,0.21123588,15409 -173168,COC(=O)Cn1c(Cc2ccccc2)nc2ccccc21,0,0.19007044,17071 -173181,O=C(Oc1ccc(F)cc1)N1CCOCC1,0,0.14760521,20225 -173186,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.17033401,18567 -173188,Cn1cnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,0,0.437362,4605 -173192,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)C1CCCCC1,0,0.18534951,17428 -173200,CCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.1646235,18997 -173211,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.12072841,21960 -173259,COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1F,0,0.17189963,18440 -173272,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc3ccccc23)CC1,0,0.37333462,6540 -173278,COc1ccc(-n2nc(C(=O)N(C)C)nc2-c2ccccc2)cc1,0,0.4668988,3884 -173297,O=C(Nc1ccccc1N1CCCC1)c1cccc(F)c1,0,0.2340503,13875 -173299,COc1ccc(Cc2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC,0,0.46382144,3974 -173339,Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1,0,0.2477344,12901 -173354,COc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.27319342,11239 -173356,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.30573335,9416 -173369,CCOc1ccc(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.32902923,8298 -173370,COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,0,0.8391032,172 -173377,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1,0,0.17846276,17943 -173378,O=C(O)CNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.15771998,19521 -173381,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.17396978,18265 -173383,O=c1c2ccccc2ncn1Cc1ccc(Cl)c(Cl)c1,0,0.45398748,4183 -173390,COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(Cl)c1,0,0.1305126,21387 -173392,Cc1ccc(CNCCCSc2ncccn2)cc1,0,0.23981665,13451 -173397,CCOc1cc(C2NC(=O)c3ccccc3O2)ccc1OC(C)C,0,0.23863146,13541 -173407,CN(C)CCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.3322092,8167 -173413,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1Cl,0,0.41670948,5171 -173414,CCCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.23047596,14108 -173434,CCc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.22409497,14548 -173439,O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.28627187,10433 -173444,CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCCN1CCOCC1,0,0.581065,1979 -173450,CC(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.2773228,10986 -173454,CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.42960164,4809 -173477,O=C(O)Cn1cnc2scc(-c3ccccc3)c2c1=O,0,0.22413592,14547 -173483,CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCN1CCOCC1,0,0.60382,1696 -173487,COc1cccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.16831855,18725 -173491,O=C(Cc1cccs1)NCc1ccc(Cl)cc1Cl,0,0.2215589,14712 -173497,COCc1cc(C)nc(SCc2ccccc2)c1C#N,0,0.38336658,6212 -173512,C=CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2cc(OC)c(OC)cc21,0,0.5740501,2063 -173515,CC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.1940324,16773 -173521,CC(C)NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.15838572,19472 -173524,O=C(Nc1ncccn1)c1cccc(F)c1,0,0.223254,14602 -173526,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc(Cl)c1O,0,0.55158854,2371 -173531,COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2oc1=O,0,0.7422104,532 -173565,COC(=O)c1cn(C(=O)c2ccc(OC)cc2)c2ccccc12,1,0.3998897,5707 -173566,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1ccc(F)cc1,0,0.14848338,20162 -173570,Cc1cc(Cl)ccc1OCC(=O)Nc1ccncc1,0,0.17596,18106 -173571,COc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.36355758,6907 -173572,Cc1cc(-c2csc(Nc3ccccn3)n2)ccc1F,0,0.54454917,2483 -173578,COc1ccc(-c2nc(-c3ccncc3)no2)c(OC)c1,0,0.18843561,17213 -173587,COc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.34540558,7609 -173617,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1,0,0.24242496,13275 -173620,CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.23485324,13816 -173623,CCC(CC)c1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.22169068,14700 -173635,COc1ccc2oc(=N)c(C(=O)NCc3ccccc3)cc2c1,0,0.37990323,6321 -173643,Cc1ccccc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.33318973,8130 -173650,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2F)CC1,0,0.20403904,16011 -173655,O=C(Cn1c(C(=O)O)cc2ccccc21)c1ccccc1,0,0.11930539,22041 -173661,CCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1,0,0.060627073,24005 -173675,CN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O,0,0.5637291,2206 -173676,Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.8435784,164 -173694,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Br)cc1)C(C#N)=C(N)N2,0,0.35646778,7175 -173701,COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCSC1,0,0.16613789,18885 -173707,Cc1ccc(C(=O)NCc2ccco2)c(C)c1,0,0.21436937,15205 -173710,COc1ccccc1OCc1ccc(C(=O)N(C)c2ccccc2)o1,0,0.3728679,6557 -173725,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1,0,0.19790074,16475 -173729,CC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.3120122,9106 -173739,CCc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.2296771,14167 -173753,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.40839425,5443 -173755,COc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1,0,0.13167301,21320 -173771,COc1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.3301268,8248 -173785,COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,0,0.30634755,9383 -173846,COC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.23374368,13891 -173853,Cc1cccc(N=Nc2c(N)n[nH]c2N)c1,0,0.44460133,4419 -173854,Cc1ccc(Cl)cc1NS(=O)(=O)Cc1ccccc1,0,0.26555106,11729 -173859,Cc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.12551434,21682 -173864,CCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.22109374,14744 -173872,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.55471003,2328 -173875,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.14462726,20432 -173914,O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.4147634,5240 -173929,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2CCCc1ccccc1,0,0.2704416,11387 -173946,CCCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.16063087,19301 -173950,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1Cl,0,0.19369741,16793 -173953,COc1cc(NC(=O)CN2C(=O)COc3ccccc32)cc(OC)c1,0,0.2285255,14249 -173955,COc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.23483942,13818 -173969,COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.40387413,5589 -173974,COc1cc(C(=O)NCc2cc3cc(Cl)ccc3n2C)cc(OC)c1OC,0,0.42698392,4874 -173983,FC(F)(F)c1cccc(NC2=NCCCS2)c1,0,0.25985757,12097 -173988,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1862803,17364 -174009,CCc1ccccc1NC(=S)Nc1cc(OC)c(NC(=O)C(C)C)cc1OC,0,0.3035178,9528 -174052,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1,0,0.17111482,18506 -174068,CCOc1cc(/C=N/NC(=O)C(OC)c2ccccc2)ccc1O,0,0.37509233,6467 -174078,CCOC(=O)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0,0.17475913,18198 -174085,COc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3F)nc1n2C,0,0.4162907,5183 -174090,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.25707287,12252 -174106,CCOc1ccc(N2C(=O)CSC2=S)cc1,0,0.31863236,8803 -174111,Cc1c(Cl)cccc1NC(=O)C1COc2ccccc2O1,0,0.39185542,5950 -174115,Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1,0,0.18842219,17214 -174123,O=Cc1c(N2CCN(CCO)CC2)nc2ccccn2c1=O,0,0.41057038,5382 -174126,COCCN(CCOC)c1nc(-c2ccccc2)nc2ccccc12,0,0.45335168,4202 -174127,Cc1cc(C)nc(/N=C(\N)Nc2ccc(CC(=O)OC(C)C)cc2)n1,0,0.31174618,9117 -174140,CN(C)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.3459247,7590 -174148,CCOc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1,0,0.1833518,17556 -174152,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.12540676,21692 -174166,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)c1ccccc1Cl,0,0.345143,7618 -174178,CC1CCN(C(=O)Cn2nnc(-c3ccc(N)cc3)n2)CC1,0,0.10760486,22612 -174179,CCSc1nsc(NC(=O)Nc2cccc(OC)c2)n1,0,0.21716091,15014 -174189,COC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1,0,0.09151534,23278 -174193,COc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1OC,0,0.47266933,3765 -174213,Cc1nc(NCCc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.26808468,11552 -174217,CCCc1cc(Nc2ccc(C)cc2)n2ncnc2n1,0,0.29128706,10189 -174225,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.18626462,17366 -174228,Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.16215916,19180 -174236,Cc1cc(Nc2cccc(Cl)c2)c2ccccc2n1,0,0.7081072,741 -174249,CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.15161599,19946 -174252,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1,0,0.19714805,16546 -174274,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1,0,0.13650493,21012 -174298,O=C(Nc1ccccc1Cl)C1C2CCCCC21,0,0.21180256,15369 -174299,N#CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.19043739,17043 -174327,CC1(C)Cc2c(sc3nc(SCC(=O)O)nc(N)c23)CO1,0,0.22437713,14519 -174344,CN1C(=O)CSC1=Nc1ccc(F)cc1,0,0.27698675,11006 -174350,COc1ccc(Cc2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC,0,0.46896118,3842 -174353,CSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,0,0.21103033,15421 -174388,Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.16137716,19250 -174390,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.1869294,17318 -174401,CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.21780029,14973 -174414,COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCOCC1,0,0.16304566,19108 -174446,O=C(NCCc1ccccc1)c1c[nH]c2ccc(F)cc2c1=O,0,0.3247608,8500 -174465,C=CCOc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.4868417,3483 -174483,CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O,1,0.8900495,76 -174486,Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Cl,0,0.7444504,518 -174526,CCOc1ccc(C(=O)NCc2ccco2)cc1Cl,0,0.23771226,13611 -174530,COc1ccc(C(=O)NCCSCc2cccc(Cl)c2)cc1OC,0,0.30356807,9525 -174538,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1F,0,0.187058,17308 -174541,COc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.26374033,11842 -174543,CC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.20763548,15700 -174556,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO,0,0.25702927,12255 -174557,Oc1c(Cl)cc(Cl)cc1CNc1nccs1,0,0.41695896,5161 -174578,Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1,0,0.19200203,16936 -174600,CCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1,0,0.42351675,4970 -174618,Oc1ccc(Cl)cc1CNc1cccc2cccnc12,0,0.8680183,113 -174623,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1,0,0.19419414,16760 -174630,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,0,0.7189643,668 -174637,C=CCn1c(NCc2ccc(OC)cc2)nc2ccccc21,0,0.2824278,10678 -174654,CCOc1ccc(C(C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2742417,11174 -174656,CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1O,0,0.7086824,739 -174657,COc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1,0,0.5297614,2706 -174705,COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1,0,0.4500121,4282 -174710,CSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.23152173,14040 -174721,CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.14144519,20661 -174746,FC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.4857037,3504 -174768,CC(C)n1c(NCc2ccccc2O)nc2ccccc21,0,0.32224005,8625 -174807,COCCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.30394,9503 -174815,CNC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.15941311,19385 -174819,O=C1CCC(C(=O)Nc2cccc(Br)c2)N1,0,0.20708711,15750 -174846,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.31892696,8789 -174861,COc1cccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c1,0,0.28829074,10344 -174879,NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.21158907,15385 -174883,CCOCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.277928,10947 -174895,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2c1,0,0.26833495,11535 -174914,COc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.1855985,17410 -174937,O=C(NC(O)C(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.26438516,11800 -174964,Cc1cccc(NCc2ccc(N(C)C)cc2)n1,0,0.33837482,7908 -174978,CCN(CC)C(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.22975992,14162 -174988,COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.45157394,4251 -175005,CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.27675155,11023 -175007,CC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl,0,0.50986403,3050 -175013,O=C(NCc1ccccc1)c1c[nH]c2ccc(F)cc2c1=O,0,0.25526005,12375 -175016,COc1cc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2cc1OC,0,0.30848545,9270 -175017,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1,0,0.16343729,19081 -175029,CCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.17969474,17855 -175030,Cc1ccc(C)c(CN2C(=O)COc3ccccc32)c1,0,0.38726386,6101 -175037,CCCCCn1c(=O)c(C(=O)Nc2ccccc2Cl)c(O)c2ccccc21,0,0.57906616,2004 -175046,CNC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.22811699,14283 -175074,COc1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1,0,0.13333675,21230 -175083,CCOc1cc(NC(=O)Nc2ccccc2)c(OCC)cc1NC(=O)CC,0,0.2871342,10399 -175085,COc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(OC)cc3)CC2)cc1,0,0.1198105,22014 -175093,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.36454657,6871 -175108,Cc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,0,0.7966744,295 -175114,COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,0,0.7962229,296 -175121,COc1ccc(/C=N/NC(=O)c2ccc(C)nc2)cc1O,0,0.5103428,3035 -175122,Cc1nc2c(cc1N)nc(C)n2Cc1ccccc1,0,0.3153493,8966 -175125,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.59470123,1807 -175157,COc1ccc(OC)c(NC(=O)CCN2CCN(CCO)CC2)c1,0,0.21375687,15241 -175185,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2C1=O,0,0.11422969,22302 -175191,COc1ccccc1C(=O)NNC(=O)c1ccc(C)cc1,0,0.32247958,8616 -175196,CC(C)(C)NC(=O)CSc1nc2cccnc2n1C1CCCCC1,0,0.21695153,15032 -175214,Cc1cc(C)nc(/N=C(\N)Nc2ccc(OCCC(C)C)cc2)n1,0,0.4163368,5180 -175239,Cc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.27390325,11193 -175258,COc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.49476227,3326 -175265,CCOc1ccc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.19780114,16487 -175287,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.30394888,9502 -175301,COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1OC(C)=O,0,0.21327919,15271 -175303,COc1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.15237832,19894 -175312,CCCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SC)[nH]c1=O,0,0.17538561,18153 -175313,CN(C)C(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.24578936,13047 -175330,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1,0,0.15705173,19555 -175333,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1,0,0.35475972,7246 -175336,COc1ccc(Cc2nnc(NC(=O)c3ccccc3C)s2)cc1,0,0.37923175,6348 -175346,Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)c1,0,0.19399282,16776 -175350,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cc(C)ccc1C,0,0.26385018,11838 -175359,COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1,0,0.8902237,75 -175369,COc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.15237832,19895 -175413,CC(C)CSc1nnc2c3ccccc3n(C)c2n1,0,0.21399811,15222 -175414,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1,0,0.27381742,11197 -175417,COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1,1,0.8470905,157 -175425,Cc1cc(C)cc(NC(=O)CCN2CCOCC2)c1,0,0.20438309,15981 -175438,CN(C)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.5514086,2376 -175441,COCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.21485475,15171 -175442,Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1,0,0.6811488,941 -175465,CCOCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12,0,0.7676544,406 -175468,Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)nc21,0,0.32178175,8647 -175483,O=C(O)CSc1nnc(COc2ccccc2)n1-c1ccccc1,0,0.117112316,22149 -175491,Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6578465,1129 -175497,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)OC)cc2)s1,0,0.072203316,23817 -175526,C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3,0,0.26825023,11539 -175533,CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.22045766,14786 -175546,CCC(C)C(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O,0,0.41130677,5349 -175570,O=C(NCCNC(=O)c1ccccc1Br)c1ccccc1Br,0,0.35640353,7179 -175574,COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.35102063,7377 -175578,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc([N+](=O)[O-])cc2)cc1,0,0.18590333,17391 -175600,Cc1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.3415369,7765 -175615,Oc1ccc(NCc2cccs2)cc1,0,0.29458597,10018 -175620,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(Br)c1,0,0.6142258,1570 -175631,Cc1ccccc1CN1CCN(C(=O)CC(C)C)CC1,0,0.2308707,14086 -175634,Cc1cccc2c(=O)c(C(=O)NCc3ccc(F)cc3)c[nH]c12,0,0.30395624,9501 -175642,Cc1cccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c12,0,0.3958882,5812 -175644,Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.49186194,3381 -175655,CCOc1ccc(NC(=O)c2nn(C)c(C(=O)Nc3ccc(OCC)cc3)c2[N+](=O)[O-])cc1,0,0.2607903,12034 -175661,COc1cc(SC)ccc1C(=O)N1CCCc2ccccc21,0,0.4765844,3694 -175663,COc1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.25074527,12675 -175676,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(Cl)cc1,0,0.22310244,14614 -175694,CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.28854904,10329 -175697,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1,0,0.27987227,10834 -175704,CC(C)CC(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O,0,0.3527668,7318 -175705,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.29563898,9952 -175707,COc1ccccc1N1CCN(C(=S)Nc2ccccc2)CC1,0,0.28567916,10466 -175709,COc1ccc(OCC(=O)OC(C)CN2CCCCC2)cc1,0,0.15871003,19446 -175718,COC(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.24036278,13418 -175732,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(F)cc1,0,0.20642762,15805 -175735,Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1C,0,0.4930983,3358 -175750,CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12)C(C)C,0,0.644271,1250 -175754,CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1,0,0.43761414,4599 -175762,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccccc1,0,0.10573545,22697 -175771,C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.30739447,9329 -175776,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1,0,0.25317696,12502 -175784,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.201015,16235 -175785,CCOc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12,0,0.30963486,9212 -175787,CCOC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.14903966,20127 -175801,CCn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.2692516,11464 -175833,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.431192,4760 -175842,COc1ccc(NC(=O)c2sc(NC(=O)C3CC3)nc2C)cc1,0,0.31300548,9079 -175854,Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1,0,0.24070616,13393 -175862,S=C(Nc1ccccc1)N1CCc2ccccc21,0,0.35307908,7309 -175867,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)cc1,0,0.18504399,17447 -175875,O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCc2ccccc21,0,0.6898281,880 -175882,COCc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.2679278,11563 -175893,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21,0,0.3688412,6715 -175899,COc1cc(CNn2cn[nH]c2=S)ccc1OCC(=O)NC(C)(C)C,0,0.11945601,22037 -175904,CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.29379454,10056 -175919,O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(F)cc2)CC1,0,0.2468673,12965 -175946,CCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.048684433,24096 -175948,CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.20211084,16155 -175961,COCCCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1,0,0.35314152,7305 -175988,CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1,0,0.29243085,10121 -175993,CCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1,0,0.4318161,4738 -175994,COc1ccccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O,0,0.27132833,11343 -175999,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC,0,0.20058712,16261 -176010,COc1ccc(C(=O)Nn2c(CC(C)C)nc3cc(Cl)ccc3c2=O)c(OC)c1,0,0.2866164,10421 -176026,COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Br,0,0.1776412,18007 -176038,COc1cc2ccccc2cc1C(=O)Nc1ccc(Br)cn1,0,0.6116662,1596 -176042,Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.24137624,13347 -176079,O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccccc1F,0,0.24800523,12890 -176089,CCOCCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O,0,0.25012615,12721 -176101,COc1ccc(C2CC(=O)C(C=NCCO)=C(O)C2)cc1,0,0.37365273,6528 -176114,CCOc1ccc(OCc2ccc(C(=O)NC(C)(C)C)o2)cc1,0,0.180564,17803 -176125,COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O,0,0.75849026,443 -176145,CC(=O)Nc1ccc(C2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.45968714,4063 -176151,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S,0,0.47201586,3776 -176166,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.08145096,23595 -176168,O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1,0,0.11137025,22441 -176174,COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)=O)cc1,0,0.38901624,6040 -176176,CCCCCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17661317,18066 -176179,CCS(=O)(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1,0,0.08751686,23418 -176196,COc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O,0,0.76463366,417 -176204,O=C(O)CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.2099247,15516 -176206,Fc1ccc(-n2c(=S)[nH]c3cccnc32)cc1,0,0.3013832,9652 -176212,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.28217635,10695 -176217,CCOc1ccccc1NC(=S)NCc1ccccc1,0,0.35400492,7274 -176223,C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.32276273,8608 -176230,COc1ccc(-n2c(COc3ccc(C)cc3)n[nH]c2=S)cc1,0,0.30476555,9464 -176233,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccccc2)on1,0,0.6288238,1402 -176242,O=C(O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.6910858,871 -176246,O=C(Nc1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.49299338,3359 -176252,COc1cc2[nH]c(=O)c(C(=O)NCc3ccccc3Cl)c(O)c2cc1OC,0,0.36952648,6696 -176254,Cc1ccccc1N=C1NC(=O)C(CO)(CO)S1,0,0.29882523,9783 -176282,Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1,0,0.17082195,18528 -176284,CC(NC(=O)c1c(O)c2ccccc2[nH]c1=O)c1ccccc1,0,0.5186192,2885 -176321,CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.58119076,1975 -176327,CC(=O)Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1,0,0.7613775,428 -176328,COc1ccccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.30947044,9227 -176330,O=C(O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1,0,0.29771462,9844 -176338,O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1,0,0.41675484,5168 -176343,O=C(CCc1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.22772723,14302 -176355,O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.2346709,13833 -176359,O=c1[nH]c(/C=C/c2ccccc2F)nc2ccccc12,1,0.86011094,132 -176361,Cc1nc(N)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.4864704,3493 -176373,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1C,0,0.44168505,4499 -176383,CCNS(=O)(=O)c1cc(-c2nnc(OC)c3ccccc23)ccc1C,0,0.24753936,12918 -176390,Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1,0,0.5968926,1776 -176414,CCC(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.37381384,6522 -176447,OCCNc1nc(Nc2ccccc2Cl)nc(N2CCCC2)n1,0,0.5342105,2631 -176478,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3F)C(=O)N21,0,0.23825292,13568 -176479,CCOc1ccccc1Nc1nc(N2CCCC2)nc(N2CCOCC2)n1,0,0.4822041,3582 -176490,CCCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.61052006,1607 -176491,OCCNc1nc(Nc2ccccc2O)nc(N2CCCC2)n1,0,0.60574144,1669 -176510,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.43546683,4651 -176512,CC1(C)CC(=O)C=C(c2ccc3[nH]ccc3c2)C1,0,0.29028437,10240 -176514,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.22253549,14652 -176521,O=C(O)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1,0,0.0890819,23368 -176552,O=C(NCCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3605567,7026 -176560,COc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc1,0,0.1156487,22223 -176568,O=C(O)c1ccc(-c2noc(-c3ccccc3C(F)(F)F)n2)cc1,0,0.1809078,17768 -176595,O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.46393397,3966 -176599,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.32804102,8337 -176622,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.15232213,19900 -176629,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.24497762,13112 -176646,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.14091624,20711 -176655,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.23330536,13926 -176657,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.16342165,19083 -176663,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(OC)c1OC)C2,0,0.13073015,21374 -176677,O=C(O)c1ccc(-c2noc(-c3cccc(F)c3)n2)cc1,0,0.119560175,22030 -176684,COc1ccc(OC)c(NC(=O)c2ccccc2OC(C)=O)c1,0,0.4246318,4938 -176695,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.38466105,6179 -176696,COc1ccc(OC)c(Nc2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)c1,0,0.73136735,606 -176698,Cn1c(-c2ccc(F)cc2)cnc1NCc1cccc([N+](=O)[O-])c1,0,0.2737895,11199 -176713,CCCCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.17053169,18552 -176715,COc1ccc(OC)c(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)c1,0,0.48920453,3435 -176718,COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)cc3)nc(=O)n1CC2,0,0.53847855,2565 -176729,Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1C,0,0.38393262,6198 -176734,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Br,0,0.31442642,9018 -176735,CCc1c(C)nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c1=O,0,0.6701408,1041 -176749,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.12424758,21764 -176754,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)cc1OC,0,0.15064736,20013 -176781,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.5429601,2505 -176789,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.3204601,8718 -176842,CC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2)ccn1,0,0.2997468,9731 -176845,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C,0,0.23011042,14134 -176846,CC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,0,0.25135636,12627 -176858,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.38791233,6077 -176880,C=C1CCN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc21,0,0.26430488,11809 -176885,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.25147364,12619 -176924,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12,0,0.35613942,7189 -176952,CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.24015234,13434 -176962,COc1cccc(OC)c1OCCOCCN1CCN(C)CC1,0,0.23160824,14034 -177015,COc1ccc(OC)c(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1,0,0.20411782,16008 -177019,CC(C)N1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.28595698,10452 -177025,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)c1,0,0.37382355,6521 -177028,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C,0,0.4425374,4472 -177052,CNC(=O)N(O)C1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C,0,0.35775587,7131 -177053,CCCCN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.31907824,8782 -177060,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)c(O)c1,0,0.75514704,464 -177068,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c12,0,0.38271558,6230 -177070,COc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c(OC)c1,0,0.5941759,1815 -177097,COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O,0,0.33733675,7948 -177100,CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.33435997,8092 -177127,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.2994948,9747 -177142,COC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O,0,0.71856105,671 -177157,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.21368709,15247 -177161,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21,0,0.2556283,12356 -177170,CCOc1ccccc1Oc1nc(-c2ccccc2O)nc2ccccc12,0,0.6114057,1598 -177179,COC(=O)Cc1c(CSc2ccccc2)oc2ccc(O)c(CN(C)C)c12,0,0.20894007,15595 -177191,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1Cl,0,0.42119962,5045 -177211,CCCOC(=O)C1NC(=O)N2C(C(=O)OCCC)C(C)(C)S[C@H]12,0,0.16066225,19298 -177226,COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(C4CCCCC4)C(=O)[C@@H]32)cc1,0,0.16016683,19336 -177238,COC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1Cc1ccccc1,0,0.17622021,18093 -177276,COc1cccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1,0,0.12792134,21529 -177278,COc1ccc(CN2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.24993391,12736 -177283,CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O,0,0.115301214,22240 -177285,O=C(O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1Cc1ccccc1,0,0.26243612,11937 -177293,COc1cccc(N2[C@@H](CC(C)=O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1,0,0.15043452,20026 -177296,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC,0,0.5515826,2372 -177300,Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCOc1ccccc1,0,0.37278447,6561 -177301,Cc1nc2cc(-c3ccccc3)[nH]n2c(=O)c1C,0,0.4216308,5031 -177307,CCCN1CC(=O)N2C(c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.18945035,17116 -177312,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.12334336,21818 -177323,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1,0,0.24162346,13335 -177327,Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1,0,0.29465777,10010 -177366,CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O,0,0.36002335,7050 -177368,Nc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1,0,0.34738266,7526 -177378,Brc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.65823174,1126 -177447,O=C(Nc1ccc(F)cc1)c1cc2ccccc2o1,0,0.37145126,6633 -177451,Cc1nc2ccccc2nc1Nc1cccc(Cl)c1,0,0.6726904,1016 -177454,O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1,0,0.28609544,10446 -177457,O=c1[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.55754226,2293 -177463,Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c1,0,0.7037607,773 -177478,NC(=O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.14499071,20402 -177479,CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.21612424,15087 -177512,CCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1,0,0.23987612,13448 -177515,CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)O,0,0.3405154,7805 -177537,COc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.16013221,19337 -177574,Oc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)cc1,0,0.8203626,222 -177591,COc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1,0,0.53404665,2636 -177630,COc1ccc(OC)c(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1,0,0.3411044,7775 -177637,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.15139744,19967 -177658,Nc1c(SCCC(=O)O)ccc2c1C(=O)c1ccccc1C2=O,0,0.79090023,319 -177659,COc1cc(OC)c(OC)cc1CCC(C)NC(=O)Cc1ccccc1,0,0.30993402,9201 -177671,CC(C)Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.2878834,10360 -177672,CC(=O)Nc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.26908085,11482 -177679,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(C)CC)[C@H]3CC12,0,0.25379527,12464 -177699,CCCc1nc2c(ccc3ccccc32)cc1CC,0,0.6304881,1382 -177709,CN(C)C(=O)NC1c2ccccc2-c2ccccc21,0,0.30182433,9626 -177712,COc1ccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3O)cc1OC,0,0.23580767,13744 -177741,COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.2093595,15565 -177764,CNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1,0,0.5515686,2373 -177766,CC(=O)Nc1nc(NCc2ccccc2Cl)n(-c2ccccc2)n1,0,0.2967195,9897 -177768,COc1ccc(-c2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1OC,0,0.39007595,6009 -177773,FC(F)(F)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.22745413,14321 -177800,C=CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.15179844,19936 -177807,COc1ccc(C(O)P(=O)(OC(C)C)c2ccc(N(C)C)cc2)c(OC)c1,0,0.2634063,11866 -177822,COC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.21026677,15478 -177831,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Br)cc1,0,0.1699993,18594 -177833,CC1CN(/C=C/C=O)C(C)CC1OC(=O)c1ccccc1,0,0.45640346,4129 -177834,COc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.43195355,4735 -177839,CCOc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.2884985,10331 -177843,CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.033130024,24132 -177844,Oc1c(Cl)cc(Cl)cc1/C=N/c1ncn[nH]1,0,0.62051123,1491 -177849,CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12,0,0.39269266,5919 -177853,COc1ccc(CCNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.17360331,18298 -177856,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C,0,0.42968914,4805 -177863,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.49309945,3357 -177864,O=C(O)COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,0,0.3476999,7509 -177870,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.46766776,3866 -177877,CSCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.2909935,10204 -177904,CCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O,0,0.12928912,21456 -177905,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1,0,0.16052407,19310 -177914,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.100304075,22929 -177915,COC(CNc1nc(SC)nc2sc3c(c12)CCN(C)C3)OC,0,0.32348523,8572 -177918,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)cc1,0,0.3069599,9347 -177926,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.27629092,11051 -177936,COc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1,0,0.35518774,7226 -177938,CC(C)CNc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.124797046,21727 -177950,OCCN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.21302034,15291 -177960,O=c1cc(CN2CCOCC2)c2cc(Cl)ccc2o1,0,0.34269646,7726 -177972,COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1O,0,0.3418194,7753 -177978,COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.43657315,4623 -178023,CCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O,0,0.21326943,15272 -178026,CCCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O,0,0.36805502,6745 -178057,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(C)cc2)CC1,0,0.15318795,19829 -178065,Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.07730229,23708 -178070,Cn1cccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.5560641,2314 -178079,COCCCNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.7302553,612 -178081,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.2060355,15839 -178090,COc1cc2c(cc1OC)[C@H](C)N(C(=O)COc1ccccc1)CC2,0,0.24564691,13055 -178119,CCn1nc(NC(C)=O)c2cc3ccc(C)cc3nc21,0,0.75792325,445 -178124,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1C,0,0.23246798,13975 -178127,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O,0,0.3300386,8252 -178141,CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1,0,0.033130024,24133 -178147,CC(C)OC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.34819144,7491 -178169,COCCCN1CC(=O)N2C(c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.15953119,19374 -178171,C=CCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.6387052,1296 -178174,COc1ccc(C2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1,0,0.68469316,919 -178183,Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.26249403,11931 -178195,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.6187325,1518 -178212,Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.19649377,16589 -178228,COc1ccc(/C=C/c2noc(-c3ccccc3OC(C)=O)n2)cc1,0,0.62009764,1497 -178238,CSCCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.15523483,19681 -178284,Cc1cc(C)cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)c1,0,0.36059603,7025 -178286,CCCCNc1ncnc2sc3c(c12)CCN(CCC)C3,0,0.5661398,2169 -178297,C=CCC1(C(=O)N(C)Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1,0,0.19420867,16758 -178309,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.31984556,8743 -178317,CCCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,0,0.26776364,11576 -178325,COc1ccc(C(=O)c2sc(Nc3ccccc3F)nc2N)cc1,0,0.7162034,689 -178327,CC(C)C1Cc2c(sc3ncnc(NN)c23)CO1,0,0.41377932,5270 -178353,CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccccc1[N+](=O)[O-],1,0.1889403,17172 -178357,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.13947195,20806 -178382,O=C1CSC(=S)N1c1cccc(O)c1,0,0.21034709,15473 -178389,C=CCNc1cccc(Br)c1,0,0.27857605,10899 -178391,CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1O,0,0.546373,2449 -178394,COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC,0,0.70061857,797 -178401,N/C(=N\OC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1,0,0.4028708,5619 -178403,CCOC(=O)COn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.31441686,9019 -178410,CCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1,0,0.43012547,4789 -178414,COc1ccc(CC(=O)NCCCc2ccccc2)cc1OC,0,0.20748828,15716 -178415,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(O)ccc2ccccc12,0,0.28726763,10391 -178421,CCOC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.22052976,14779 -178427,COc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1,0,0.48522764,3519 -178448,Cc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1,0,0.42289484,4994 -178452,COc1ccc(-c2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1OC,0,0.734847,581 -178453,C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.6800948,952 -178459,N#C/C(=C\c1ccccc1)C(=O)Nc1ccccn1,0,0.6622869,1094 -178473,O=c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2n1O,0,0.40899435,5422 -178477,COCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.4429422,4453 -178494,O=C(Cc1ccccn1)c1ccc(O)cc1O,0,0.4831041,3567 -178496,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1nc2ccccc2s1,0,0.30780026,9305 -178504,CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C)n1,0,0.7840124,348 -178510,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COC(=O)CCC(=O)O)CC[C@@H]12,0,0.12935166,21454 -178553,O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.37386417,6519 -178554,O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccccc2Cl)=NO1,0,0.45694214,4118 -178581,COc1ccccc1N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.55015075,2399 -178587,COc1ccc(-c2cncnc2-c2ccc(OC)cc2O)cc1,0,0.72708637,627 -178616,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCOC)c(=O)c2cc3c(cc21)OCO3,0,0.14107965,20695 -178623,Nc1nc(NCCOCCO)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.36091176,7015 -178624,COCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O,0,0.6088433,1626 -178626,CCc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1,0,0.11990402,22006 -178643,COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)c(OC)c1,0,0.5984944,1752 -178646,CCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCO)c12)OC(C)(C)CC3,0,0.18783374,17248 -178648,COc1ccc2[nH]c(C(=O)N3CCNCC3)cc2c1OC,0,0.36814576,6739 -178656,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(NC(C)=O)cc1)NCC2,0,0.7240903,638 -178663,Nc1nnnn1/N=C/c1ccccc1,0,0.23162979,14031 -178671,Nc1nc(NCCOCCO)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.26039773,12059 -178684,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC)CC1,0,0.6962446,830 -178691,COc1ccc(NC(=O)CC(c2ccco2)C(C)C)cc1,0,0.16632396,18872 -178707,COc1cccc(-c2coc3c(C)c4oc(=O)c(CC(=O)O)c(C)c4cc23)c1,0,0.6118187,1594 -178711,COC(=O)Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.13837345,20882 -178713,Cc1cccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)c1,0,0.26063612,12043 -178715,Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCCCCC3)nc12,0,0.5758841,2044 -178717,COc1ccc(C(CCN(Cc2ccccc2)C(C)=O)C(C)C)cc1,0,0.22130144,14729 -178744,O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.35883892,7092 -178752,CC1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1,0,0.15437679,19732 -178774,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.17874868,17923 -178804,O=C(NCC1CC1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1,0,0.11953769,22032 -178828,CCOC(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2N)cc1,0,0.41516858,5229 -178838,O=c1c2ccccc2oc2cc(C#Cc3ccccn3)ccc12,0,0.75459373,467 -178856,O=C(NCCCN1CCOCC1)c1onc(CSc2ccccc2)c1C(=O)NCCCN1CCOCC1,0,0.12386278,21791 -178869,Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(Cl)cc2)n1,0,0.73595774,574 -178886,CC(C)c1cc(=O)n2[nH]c(SCc3ccc(Cl)cc3)nc2n1,0,0.20526284,15898 -178892,Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12,0,0.53074086,2688 -178895,CC(C)c1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.20686814,15770 -178904,COc1ccccc1COc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C,0,0.30207488,9612 -178905,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(C)CCCC(C)C)[C@H]3CC12,0,0.28348926,10599 -178925,S=C=Nc1ccccn1,0,0.38686475,6111 -178944,CN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1,0,0.3924931,5927 -178946,Cc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.23292111,13945 -178947,Cc1c(C)n(CCCN(C)C)c2ncnc(NCc3ccccc3)c12,0,0.45722827,4110 -178954,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.13639164,21023 -178963,Cc1cc(C)c2c(Cn3ccnc3)cc(=O)oc2c1,0,0.37162784,6624 -178970,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccccc1,0,0.1976161,16507 -178989,O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.3437646,7670 -179001,O=C(Cc1ccc(F)cc1)NCCc1cnc[nH]1,0,0.13282709,21262 -179004,CCCCCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O,0,0.24079672,13387 -179010,CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.1222216,21890 -179019,CCCCNC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.20315509,16084 -179030,CCC(C)N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.26658943,11654 -179036,CC(=O)OC1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H](C5C=CC(=O)O5)CCC4(O)C3CCC2(O)C1,0,0.68415934,921 -179051,CCOc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3OC)cc2c1,1,0.85269535,146 -179054,CC(C)CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.18003556,17843 -179063,CCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17181869,18447 -179134,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12,0,0.41607675,5190 -179150,CCOC(=O)C1CCCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)C1,0,0.29734805,9864 -179153,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(F)cc2)=NO1,0,0.2778002,10955 -179157,O=C(CCCn1cnc2ccccc2c1=O)Nc1ccccc1F,0,0.18179101,17695 -179171,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(C#N)cc2)=NO1,0,0.31802383,8838 -179181,COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)o1)C2=O,0,0.5719184,2098 -179190,Cc1cc(=O)n(Cc2ccccc2)c2c(C)cccc12,0,0.56580937,2172 -179206,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1,0,0.25100014,12661 -179225,Cn1cccc1C(=O)/C(C#N)=C/c1ccc(F)cc1,0,0.5113933,3013 -179228,Cc1nn(-c2ccc(Br)cc2)c(=O)c2ccccc12,0,0.49321687,3352 -179246,O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1,0,0.22382542,14568 -179249,O=C(CN1CCOCC1)Nc1ccc(Br)cc1,0,0.20461765,15956 -179259,CCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O,0,0.3849639,6170 -179262,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.16318488,19097 -179263,COc1ccc(S(=O)(=O)c2snnc2C)cc1,0,0.37086096,6654 -179266,O=C(Cc1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,0,0.4345423,4676 -179279,Cc1ccc(F)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.19752364,16519 -179285,COc1ccc(NC(=O)CS(=O)(=O)c2ccccc2Cl)cc1,0,0.303385,9537 -179302,COC(=O)c1ccccc1SCc1csc(C)n1,0,0.23601103,13726 -179305,O=C(CN1CCCCC1)Nc1nc(-c2ccccc2)cs1,0,0.20851345,15628 -179317,CCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.3666037,6798 -179326,COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C(C)=O)cc1,0,0.36970833,6685 -179330,O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1F,0,0.5133329,2973 -179332,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1,0,0.21572012,15108 -179338,Cn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C,0,0.38598588,6139 -179353,C=CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.6877132,891 -179355,COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.44069183,4522 -179370,COC(=O)C1CN(C(=O)COc2cccc(C)c2C)c2ccccc2O1,0,0.17961222,17863 -179372,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)C(C(=O)O)C2,0,0.15906492,19420 -179374,Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2C)cc1,0,0.58901465,1885 -179375,CCOCCCNC(=O)CCc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12,0,0.13682683,20988 -179407,CCC1CN(C(=O)NCc2cccc(OC)c2)c2cc(Cl)ccc2O1,0,0.34686202,7544 -179429,CCOCCCNc1ncnc2c1nc1n2CCCC1,0,0.20017833,16296 -179433,CC(C)(C)c1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1,0,0.44938064,4300 -179444,COc1cc(OC)c(OC)cc1/C=C1\SC(N2CCCCC2)=NC1=O,0,0.7024298,779 -179449,CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.16292569,19118 -179454,Cc1ccccc1-n1nc2c(c1NC(=O)C(C)C)CS(=O)(=O)C2,0,0.15891029,19432 -179459,CCc1ccc(OCC(=O)N2CC(C(=O)OC)Oc3ccccc32)cc1,0,0.1353272,21098 -179460,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(Cl)cc2)s1,0,0.26435545,11805 -179479,COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)cc1,0,0.18262312,17619 -179485,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,0,0.06715777,23929 -179501,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.2714605,11337 -179531,COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(OC)c1OC,0,0.91334885,46 -179534,CCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2,0,0.24806255,12887 -179539,COCCCNc1nc2c(-c3ccc(C)cc3)nnn2c2ccccc12,0,0.6294277,1389 -179565,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.11396716,22314 -179583,O=C(N/N=C/c1cccc2ccccc12)c1cccs1,0,0.7619638,426 -179584,O=C(N/N=C/c1ccncc1)c1ccccn1,0,0.5311103,2682 -179586,COCCCNc1ncnc2c1nc1n2CCCC1,0,0.19546919,16664 -179610,COc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.64277506,1260 -179635,CC1([N+](=O)[O-])COC2(OC1)C(=O)Nc1ccccc12,0,0.21168669,15377 -179642,CCc1nc2cccnc2n1-c1ccc(CC(=O)NC(C)CC)cc1,0,0.26477143,11772 -179651,C/C(=C\c1ccc(N)cc1)c1nc2ccccc2[nH]1,0,0.7004625,800 -179652,COc1ccccc1-c1c(C)nn2c(N)c(-c3ccccc3)cnc12,0,0.80631846,266 -179657,COc1cc2c(cc1NC(=O)COCC(=O)O)oc1ccccc12,0,0.21387428,15231 -179661,O=C(O)COCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.19509795,16691 -179665,CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.33673286,7981 -179667,CCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1,0,0.58929956,1880 -179668,CCCn1c2ccccc2c2cnn(CC(=O)NCCCOC)c(=O)c21,0,0.10638748,22669 -179687,COc1cc(/C=N/Nc2ccccc2)ccc1O,0,0.53089017,2684 -179706,Cc1ccc(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)cc1,0,0.4423512,4478 -179712,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1,0,0.30008993,9712 -179724,COC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.35193288,7349 -179734,COc1ccccc1CNC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.15756284,19530 -179737,Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1,0,0.19132362,16992 -179749,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccc3ccccc3c2)cc1OC,0,0.26997876,11420 -179750,Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1,0,0.34875396,7468 -179780,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,0,0.5743415,2062 -179784,COc1cc(C(=O)NCCC(=O)N2CCCCC2)cc(OC)c1OC,0,0.16008225,19344 -179787,CC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.21707824,15020 -179796,CC1C=CCC2C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)C12,0,0.09899238,22976 -179811,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC)cc1,0,0.44668278,4361 -179832,CCOC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21,0,0.26990476,11427 -179848,CCN(CC)CCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C,1,0.30954885,9217 -179855,CCOc1cc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)ccc1O,0,0.65813637,1127 -179856,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C(C)(C)C)CC2,0,0.42341465,4974 -179861,COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1,0,0.5716087,2102 -179874,CCOc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1OCC,0,0.10698006,22638 -179879,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1ccccc1,0,0.40143058,5657 -179882,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,0,0.11353765,22343 -179909,Cn1cc(CCCC(=O)NCc2cccc(F)c2)c2ccccc21,0,0.24692154,12959 -179917,CCc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1,0,0.19811398,16460 -179922,COC(CN(C)C(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)OC,0,0.34404504,7659 -179932,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Br)ccc21,0,0.43442088,4680 -179934,O=c1[nH]nc(C(F)(F)F)c2nnn(Cc3ccccc3Cl)c12,0,0.15498877,19700 -179939,CC(CNc1nc2ccc(Cl)cc2n2cnnc12)c1ccccc1,0,0.37230214,6591 -179942,COc1ccc(Cl)cc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.37166405,6622 -179963,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],0,0.70073545,795 -179967,CCN1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.14795497,20202 -180001,CCn1c2nc(SCCN3CCOCC3)nnc2c2cc(C)cc(C)c21,0,0.2776596,10960 -180009,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,0,0.61654156,1543 -180015,Cc1ccc(-c2cnn3c(N4CCOCC4)cc(C)nc23)cc1,0,0.56664747,2164 -180017,Cc1cc(N2CCOCC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.4721029,3774 -180032,COc1ccc(-n2c(C)c(C)c3c(NCCCN(C)C)ncnc32)cc1,0,0.46566507,3921 -180039,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S,0,0.4869378,3480 -180047,CC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.41629156,5182 -180062,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1F)NCC2,0,0.70507,762 -180094,CC(=O)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.14772609,20219 -180097,CCCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.46261963,3996 -180102,CCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.16202883,19189 -180103,CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.14132012,20675 -180104,COc1ccc(OC)c2c1cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C,0,0.21944027,14869 -180105,C=C(C)COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccccc2)c(O)c1,0,0.6344667,1341 -180109,O=C(Cn1nc(Cl)nc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.3223954,8620 -180124,CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.13581349,21062 -180152,O=C(COc1ccc2ccccc2c1)N[C@@H](C(=O)O)c1ccc(O)cc1,0,0.25674462,12275 -180172,O=C(O)C[C@]1(C(=O)Nc2ccc(F)cc2)CC(/C=C/c2ccccc2)=NO1,0,0.15379533,19783 -180178,CN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O,0,0.19193268,16942 -180179,CCOC(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CCN(C)C,0,0.37583593,6444 -180180,O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14998305,20058 -180190,CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.48386723,3544 -180191,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccc(Cl)cc1,0,0.31166857,9122 -180198,Cn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.29772103,9842 -180205,Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1,0,0.49188864,3379 -180220,Cn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.12524565,21703 -180225,COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC,0,0.41013935,5390 -180231,Cc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,0,0.69358224,843 -180238,O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1O,0,0.49268323,3364 -180242,C=CCNC(=O)CN1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.30145115,9648 -180254,N#C/C(=C(/O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.67893076,962 -180256,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cccnc1,0,0.65102285,1189 -180257,Cc1cc(C)nc(N/N=C/c2ccccc2OCC(=O)O)n1,0,0.55967194,2259 -180259,O=c1[nH]c(O)c(C=Nc2cccc(F)c2)c(=O)[nH]1,0,0.4094196,5407 -180263,CC1=C(C(N)=O)C(c2ccc(Cl)c(Cl)c2)n2ncnc2N1,0,0.4151048,5232 -180273,COc1ccc2nc(NC(=O)c3ccccc3C(=O)O)sc2c1,0,0.1883621,17216 -180274,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.3527331,7320 -180277,COc1cc(C(=O)Nc2ccc(C)cc2)c2ccccc2n1,1,0.45213944,4235 -180297,COc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1C,0,0.19549337,16662 -180300,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)Nc1ccccc1F,0,0.6157046,1555 -180304,CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O,0,0.7774258,369 -180305,Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1,0,0.1016173,22866 -180306,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccn1,0,0.11036399,22479 -180312,O=S(=O)(Nc1ccncc1)c1cc(Cl)ccc1Cl,0,0.2876656,10377 -180313,COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.21755731,14993 -180314,NC(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1,0,0.58007544,1988 -180321,CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)CC,0,0.7347842,583 -180323,NS(=O)(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.19219907,16917 -180333,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(F)cc1,0,0.44494894,4411 -180346,CCOc1ccc(N/C(N)=N/c2nc(C)c(C)c(=O)[nH]2)cc1,0,0.47111177,3793 -180375,Cc1cc2cc(C#N)c(N3CCOCC3)nc2cc1Cl,0,0.5164684,2912 -180380,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(F)cc2)cc1C,0,0.12394319,21785 -180406,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc(C(F)(F)F)c1,0,0.3625065,6949 -180408,COC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1,0,0.6528022,1167 -180411,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1F,0,0.09493628,23145 -180413,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)cc2)cc1,0,0.1358765,21057 -180417,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.18445335,17496 -180418,CC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.4581132,4096 -180420,Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)C(C)C)ncnc32)cc1,0,0.15911408,19417 -180448,CC(C)c1nnc(NC(=O)CCc2ccccc2)s1,0,0.19929336,16368 -180453,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccccc1F,1,0.6764662,983 -180456,CCCN1C2CCCC1CC(NC(=O)c1cccc([N+](=O)[O-])c1)C2,0,0.24209106,13301 -180468,N#Cc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.20894574,15592 -180473,Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(O)CN1c1ccccc1,0,0.23744579,13628 -180485,CC(=O)Nc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.15346019,19812 -180504,CCOC(=O)CCNC(=O)Nc1cc2nc(C)n(Cc3cccc(Cl)c3)c2nc1C,0,0.2812559,10750 -180514,O=C(CCCCC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl,1,0.2284022,14263 -180519,O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCOCCO)c([N+](=O)[O-])c2)c1,0,0.41916254,5108 -180532,CC(=O)Nc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1,0,0.41325626,5283 -180534,CCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc2cc(C)ccc21,0,0.51769066,2894 -180562,CCCOc1ccc(Cc2c(O)nc(N)[nH]c2=O)cc1C,0,0.0771603,23711 -180569,CSC(=NC#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.32180074,8645 -180574,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1,0,0.34622234,7576 -180599,Cc1ccc(CN2C(=O)CSC(C)C2=O)cc1,0,0.16027564,19327 -180629,NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O,0,0.13476168,21135 -180646,COc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2Cl)cc1,0,0.4905184,3414 -180648,COC(=O)CC(NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1,0,0.051678114,24085 -180670,CN1CCN(C(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)CC1,0,0.25668216,12280 -180682,Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.6029961,1707 -180688,NC(=O)CN1C(=O)C(=O)N(Cc2ccc(F)cc2)C1=O,0,0.095073484,23132 -180690,Cc1cccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.35843515,7106 -180691,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.33111334,8202 -180695,Cn1c(-c2ccc(Cl)nc2)nc2ccccc21,0,0.5076908,3090 -180708,COc1ccc(OC)c2nc(-c3ccncc3)ccc12,0,0.7619718,425 -180709,O=C(c1cnn(-c2cccc(F)c2)c1)c1ccccc1O,0,0.5338212,2641 -180723,O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1,0,0.27467632,11141 -180744,CC(=O)Nc1ccc(SCc2c(C)noc2C)cc1,0,0.2789794,10883 -180761,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(Cl)cc3)c2c1,0,0.3062791,9387 -180776,Cn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O,0,0.530395,2699 -180798,O=C(CC(C(=O)O)c1cccc(Br)c1)c1ccc(Cl)cc1,0,0.31178963,9114 -180807,O=c1c(-c2cccc(Cl)c2)c[nH]n1-c1ccccc1,0,0.5371704,2586 -180814,Cc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Cl)n1,0,0.4832359,3562 -180820,O=C(O)c1cnn(-c2nc(-c3ccc(Br)cc3)cs2)c1C(F)(F)F,0,0.15988941,19354 -180823,O=C1CC(c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1,0,0.5230936,2831 -180839,Cc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1,0,0.5864069,1917 -180844,CC(C)(C)N(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.27805737,10935 -180898,Cc1ccc(-c2nc3ncccc3n2O)cc1,0,0.49957407,3249 -180931,COc1ccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1,0,0.4636905,3975 -180943,CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.3355707,8022 -180947,COc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O,0,0.6030976,1705 -180963,COc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.2489914,12818 -180985,Cc1ccccc1CNc1ncnc2cc(Cl)ccc12,0,0.59665793,1779 -180991,CCOC(=O)C(=CNc1nc(-c2ccc3ccccc3c2)cs1)C(=O)OCC,0,0.5826254,1959 -181022,Clc1ccc(-c2[nH]ncc2N=Nc2ccccc2)cc1,0,0.6118625,1593 -181030,Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.35401076,7273 -181040,Cc1ccccc1CN1CCN(c2nc3ccccc3s2)CC1,0,0.5441129,2491 -181054,CC(=O)c1nn(-c2ccc(F)cc2F)c(=O)[nH]c1=O,0,0.292815,10104 -181062,Cc1nc(-c2cc(-c3ccc(Cl)cc3)no2)cs1,0,0.42635596,4895 -181064,O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S1,0,0.5353754,2606 -181069,CSc1ccccc1-c1nc(-c2ccncc2)no1,0,0.38659576,6121 -181082,Cc1nc(N)nc(SCc2ccc([N+](=O)[O-])cc2)c1N,0,0.38602844,6137 -181102,O=C(CC(C(=O)O)c1c(F)cccc1Cl)c1ccc(Cl)cc1,0,0.2304483,14113 -181113,CC(=O)c1cccc(Oc2ncccn2)c1,0,0.24918903,12798 -181116,Cc1ccc(Sc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.51362884,2966 -181118,Cn1c(CO)cnc1S(=O)(=O)Cc1c(Cl)cccc1Cl,0,0.397862,5758 -181129,Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccc(F)cc1,0,0.7003088,802 -181133,COC(=O)CC(NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCO2,0,0.054476522,24064 -181134,O=[N+]([O-])c1ccc(C2CCCC/C2=N/O)c([N+](=O)[O-])c1,0,0.2764205,11044 -181137,CC(C)(C)C1COc2ccccc2N1C(=O)c1cccc(Cl)c1,0,0.3004777,9695 -181140,COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1Cl,0,0.39802948,5754 -181143,COc1ccc(-c2csc(-n3cccn3)n2)cc1,0,0.38388082,6200 -181153,Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,0,0.16008157,19345 -181154,O=C(O)c1ccccc1Nc1ccnc(C(F)(F)F)c1,0,0.14813773,20190 -181155,COc1ccc(NC(=O)c2cccc(Cl)c2)c[n+]1[O-],0,0.27631503,11050 -181163,O=C(O)/C=C/c1ccc(Oc2ncccn2)cc1,0,0.30944863,9228 -181184,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,0,0.37622023,6428 -181185,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,0,0.37622023,6429 -181202,CNC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1,0,0.48999318,3423 -181214,Nc1cccc(Oc2cnccn2)c1,0,0.29065588,10223 -181221,COC(=O)c1c(C(=O)OC)c(-c2cccc(F)c2)n2c1CS(=O)(=O)C2,0,0.25261733,12534 -181223,OC(CNCc1ccccc1)(c1ccccc1)c1ccccc1,0,0.36019528,7044 -181238,NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.30539533,9436 -181241,CC1C(=O)N(Cc2ccc(F)cc2)c2ccccc2N1C(=O)c1c(F)cccc1F,0,0.4426837,4467 -181252,COC(=O)c1c(C(=O)OC)c(-c2cccc(Cl)c2)n2c1CS(=O)(=O)C2,0,0.28855488,10327 -181253,COc1ccc(C(CCO)N2Cc3ccccc3C2=O)cc1,0,0.2945673,10019 -181267,Cc1cc2nccc(-c3ccc(Cl)cc3Cl)n2n1,0,0.551102,2384 -181269,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccccc1Cl,0,0.13689595,20983 -181279,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c(OC)c1OC,0,0.24506995,13106 -181280,O=C(/C=C/c1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1,0,0.558259,2279 -181288,CCOC(=O)N/N=C(\C)c1ccc(Oc2ncccn2)cc1,0,0.3011714,9665 -181290,COC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.21574959,15106 -181300,C=CCn1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1=O,0,0.19909562,16382 -181313,CC(C)Nc1nc(-c2ccncc2)nc(-c2ccccc2)c1C#N,0,0.62835175,1409 -181320,CC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.41830227,5131 -181325,O=C(NCCN1CCOCC1)c1ccc(OCC(F)(F)F)cc1,0,0.23966065,13466 -181328,CCCCNC(=O)Oc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.3280531,8336 -181331,Cc1ccc(-n2c(C)nc3cc(Cl)ccc3c2=O)nc1,0,0.47247604,3767 -181347,On1c(-c2ccc(Cl)cc2Cl)nc2ncccc21,0,0.4935651,3348 -181354,Cc1snc(SCc2cccc(Cl)c2)c1C#N,0,0.3284222,8317 -181369,COc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.5548736,2324 -181382,Cc1c(C)n(Cc2ccccc2)c2ncnc(Cl)c12,0,0.44444266,4423 -181396,C=CCN1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.4113564,5347 -181445,CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2C(F)(F)F)c[nH]1,0,0.23325232,13928 -181446,O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2)CC1,0,0.23610632,13716 -181450,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1,0,0.25024438,12714 -181473,CCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC,0,0.47862747,3645 -181482,O=C(/C=C/c1ccc(OCCCF)cc1)N1CCN(Cc2ccccc2)CC1,0,0.20288672,16110 -181486,COC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.57657635,2036 -181494,O=C(Cn1ccnc1)c1ccc(Cl)cc1,0,0.26232755,11941 -181510,COCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C,0,0.21053568,15456 -181545,COc1ccc(C(=O)Nc2cc(C)nn2-c2cccc(F)c2)cc1,0,0.22621256,14398 -181546,Cn1c(CNc2ccc(Br)cc2)nc2ccccc21,0,0.5054289,3130 -181552,COc1nnc(-c2ccc(C)c(S(=O)(=O)NC(C)C)c2)c2ccccc12,0,0.2924345,10119 -181593,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2-c2ccc(Cl)cc2)cc1,0,0.20259571,16128 -181618,Cc1coc2cc3oc(=O)c(CCC(=O)NCC(=O)O)c(C)c3cc12,0,0.15936436,19390 -181634,CCCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1,0,0.24640538,13003 -181636,CC(C)C(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.4697809,3822 -181637,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O,0,0.52638716,2766 -181646,Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl,0,0.5999043,1735 -181651,N#Cc1c(Nc2ccccc2)c(C=O)c[nH]c1=O,0,0.61842245,1520 -181676,COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)c(C)c2c1,0,0.35270053,7321 -181681,Oc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1,0,0.5577259,2291 -181685,O=c1oc(-c2ccccc2)cc(Cl)c1Cl,1,0.4626081,3998 -181696,COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O,1,0.815569,235 -181700,COc1ccc(Cl)cc1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.24980488,12748 -181704,COc1ccccc1P(=O)(Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.5243492,2814 -181705,CC(=O)Nc1ccc(Nc2cc(N(C)C)c3nonc3c2[N+](=O)[O-])cc1,0,0.51423717,2948 -181711,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O,0,0.25741377,12234 -181737,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.39464846,5856 -181742,CCOc1ccc(-n2cc(C(=O)NCCOC)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.3258808,8435 -181747,CCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.20202403,16159 -181751,COCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.23480585,13824 -181758,Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.16889389,18691 -181760,CC(=O)Nc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1,0,0.684695,918 -181772,COc1cc2c(cc1OC)-c1cc(Nc3ccc(C(=O)O)cc3)nc(=O)n1CC2,0,0.28990325,10258 -181775,CSc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.21120402,15412 -181781,CCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl,0,0.23525104,13787 -181782,O=C(O)CC(NC(=O)c1cccc(F)c1)c1ccc(OC2CCCC2)cc1,0,0.12766619,21550 -181795,Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1,0,0.23460065,13837 -181812,CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(C)cc1,0,0.17693067,18051 -181815,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17277047,18371 -181816,CCOC(=O)Cn1nc(C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.45252597,4229 -181825,CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCCN(C)C)cc12,0,0.3914224,5960 -181828,CCOc1ccc2cc(C(=O)NCc3ccccc3)c(=N)oc2c1,0,0.28524342,10494 -181830,COc1ccc(OC)c(/C=N/Nc2nc(C)cc(=O)[nH]2)c1,0,0.7206182,657 -181832,COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)c(OC)c1,0,0.30247152,9586 -181833,COC(CNC(=O)CN1CCN(Cc2ccccc2F)C1=O)OC,0,0.09070148,23308 -181846,CCN(CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.22734578,14332 -181851,O=c1c(-c2ccccc2)nnc2sc(COc3ccc(Br)cc3)nn12,0,0.36920628,6706 -181852,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21,0,0.7689262,400 -181856,CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1,0,0.2846337,10529 -181871,CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.4090299,5419 -181898,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O)cc12,0,0.54842263,2425 -181900,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3O)cc2)s1,0,0.5347964,2622 -181904,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C)cc1,0,0.56188166,2233 -181909,COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.5284972,2725 -181911,CCCCC(CC)C(=O)Nc1cc(=O)[nH]c2nc3ccccc3n12,0,0.1994109,16357 -181919,COc1cc2[nH]c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c(OC)c1OC,0,0.37508345,6468 -181927,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c12)OC(C)(C)CC3,0,0.1418956,20619 -181933,Cc1ccc(C)c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)c1,0,0.73970854,550 -181937,CC(=O)NCCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C,0,0.34621665,7577 -181942,COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)c1,0,0.7405847,546 -181962,Cc1cc(C)cc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.25342083,12489 -181986,CCOc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.7041169,770 -181989,COc1ccccc1C(=O)NC(=O)Nc1cccc(Cl)c1,0,0.32591212,8434 -181990,CC(O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.10481341,22744 -181993,CCOC(=O)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.2745625,11145 -182002,CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O,0,0.110380165,22477 -182006,CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.21228486,15341 -182015,O=C(c1cc2cc(Br)ccc2[nH]1)N1CCc2ccccc21,0,0.5936307,1828 -182029,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F,0,0.39417958,5878 -182052,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1OC,0,0.1670961,18818 -182062,O=C(CNC(=O)c1cccnc1)N/N=C/c1ccc(O)cc1O,0,0.6971903,825 -182068,Cc1nc(Nc2cccc(O)c2)c2oc3ccccc3c2n1,0,0.5876767,1899 -182080,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1,0,0.36812657,6741 -182084,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.4317783,4741 -182112,Nc1nc(NCCOCCO)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.36294,6929 -182153,CCOc1ccccc1Nc1ncnc2ccc(Br)cc12,0,0.64478624,1244 -182165,COCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1,0,0.42200404,5020 -182171,CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C)c1,0,0.18934576,17127 -182172,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.1989045,16391 -182182,CC(=O)Oc1cc(O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2=O,0,0.57818854,2015 -182193,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.107080854,22630 -182195,O=C(Nc1cccc(Cl)c1)c1cccnn1,0,0.28165188,10727 -182229,CN(C)c1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,1,0.31002903,9193 -182230,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2F)c2ccccc21,0,0.43361244,4699 -182240,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.1899017,17086 -182242,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)c1ccncc1,0,0.17207073,18426 -182246,CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(OC)c(OC)c4)ccc3n2)CC1,0,0.38034004,6311 -182278,CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.24140584,13345 -182281,CCn1cnc2cc(NCc3ccccc3Cl)ccc21,0,0.53683746,2592 -182285,O=c1[nH]c(O)c(/C=C2\C=Nc3ccccc32)[nH]1,0,0.6585636,1121 -182291,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2oc1=O,0,0.5336604,2647 -182297,O=C(c1cc2cc(F)ccc2[nH]1)N1CCc2ccccc21,0,0.47555944,3711 -182334,O=C(NCCO)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1,0,0.76758784,407 -182341,O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.16139242,19247 -182345,CC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.42775398,4858 -182347,COCCN1Cc2cccc(C(=O)NCCc3ccccc3)c2C1=O,0,0.2906906,10219 -182348,Nc1c(-c2ccc(Cl)cc2)cnc2c(-c3ccccc3)cnn12,0,0.74152833,539 -182353,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.38231322,6247 -182355,CCCCN(C)CCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.33371162,8114 -182375,CN(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.45215708,4233 -182377,CN1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1,0,0.27055487,11382 -182380,C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(O)cc3)N2C1=S,0,0.34360042,7679 -182387,CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1,0,0.28655964,10426 -182388,COc1ccc(CC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.15555604,19655 -182389,CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1,0,0.4358126,4640 -182392,COc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1,0,0.31850794,8815 -182394,CCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.23338172,13921 -182396,CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.66811794,1052 -182406,CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.43456742,4675 -182422,CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.44759586,4339 -182432,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccc(F)cc1Cl,0,0.21924816,14885 -182434,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/n2cnnc2)o1,0,0.40291467,5617 -182461,CCCCCCc1ccc(OC(=O)c2ccncc2)cc1,0,0.31446984,9017 -182475,O=C(Nc1ccccc1F)c1cccc(C(=O)Nc2ccccc2F)c1,0,0.37662488,6419 -182491,O=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O,0,0.2824877,10669 -182509,CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.2645243,11790 -182522,COc1ccc(OC)c(Nc2c3c(nc4ccccc24)CCC3)c1,1,0.75639975,456 -182541,N#C/C(=C\c1ccccc1O)C(=O)Nc1ccccn1,0,0.7720637,390 -182545,CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1,0,0.11744253,22131 -182553,N#CC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.23702705,13655 -182589,N#Cc1cccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)c1,0,0.20111047,16223 -182600,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.30018836,9710 -182611,CC(C)C[C@@H](CO)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CCC1=O,0,0.17927042,17884 -182618,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.29439214,10024 -182627,CCCN1CCC(=O)N([C@H](COc2ccccc2)CC(C)C)CC1,0,0.17866725,17929 -182633,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O,0,0.20814954,15653 -182636,COc1cc(-c2c(-c3ccco3)noc2-c2ccccc2)cc(OC)c1OC,0,0.7574879,447 -182650,O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)Cc1ccccc1,1,0.24137133,13348 -182670,C=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.3280938,8334 -182672,COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.74193907,536 -182681,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1,0,0.086095236,23475 -182685,COc1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cn1,0,0.67291975,1013 -182686,O=c1cc(Cn2ccnc2)c2cc(O)ccc2o1,0,0.31345716,9061 -182689,COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1,0,0.87445325,102 -182710,CCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.40465474,5569 -182713,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1,0,0.5582731,2278 -182720,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)c1cccs1,0,0.36923683,6704 -182725,Cc1ccc(-c2nn(CCC(=O)NC(C)C)c(=O)c3ccccc23)cc1,0,0.20566952,15866 -182727,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1[N+](=O)[O-],0,0.4194552,5096 -182732,O=C1CC(=O)N(c2ccccc2F)C(=O)N1,0,0.25244194,12545 -182743,CC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1,0,0.45774713,4102 -182749,CC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.12081546,21954 -182762,COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Br,0,0.7119876,722 -182767,CCOCCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.56335354,2213 -182771,COc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.49535048,3310 -182779,CCOCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.5501227,2401 -182788,Cc1cccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)c1,0,0.8081407,261 -182796,CCCN(CCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.4448282,4412 -182797,COc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2cc(C)ccc2C)CC1,0,0.33680192,7975 -182798,COC(=O)COc1cc(=O)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.13850294,20870 -182799,CCN1CCN(c2cc(C)c3cc(NC(=S)NCCCOC)ccc3n2)CC1,0,0.6148668,1563 -182800,CC(C)N1C(=O)c2ccccc2C1C(=O)NCCc1ccccc1,0,0.2714807,11335 -182813,COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC,0,0.21622589,15081 -182826,COC(=O)c1ccc(OCC(O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.13539277,21093 -182830,CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O,0,0.5638369,2205 -182843,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3cccc(F)c3)C(c3cccs3)C2)c1,0,0.53700125,2591 -182844,CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(C)cc3nc2o1,0,0.41917208,5107 -182849,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1,0,0.4018934,5643 -182860,COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1,0,0.4049469,5557 -182862,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1OC,0,0.30704567,9343 -182863,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CCCC2=O,0,0.56433254,2197 -182877,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)cc1,0,0.22748499,14317 -182878,CCC(C)NC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.27438203,11163 -182880,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NC(C)C)cc12,0,0.4272419,4868 -182909,O=[N+]([O-])c1ccc2nonc2c1Nc1cccc(F)c1,0,0.60000837,1734 -182911,Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.38725278,6102 -182921,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccccc1)cn2C,0,0.26962513,11444 -182927,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C,0,0.2971046,9876 -182930,CCOCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.31923905,8771 -182932,CC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,0,0.08270766,23571 -182943,Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1,0,0.39266068,5920 -182955,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.1082712,22572 -182965,CCOC(=O)c1nc(Nc2ccccc2CC)c2ccccc2n1,0,0.4363601,4627 -182968,COc1cccc(C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC)c1,0,0.34974235,7428 -182970,Cc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.6254096,1438 -183010,COC(CNC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)OC,0,0.121727355,21909 -183034,Cc1cc(C)c(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1C,0,0.42275375,4998 -183038,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(/C=C/C(=O)O)c1,0,0.35864186,7098 -183044,CSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O,0,0.4009638,5677 -183048,COCCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.4423086,4483 -183061,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)s1,0,0.4070579,5495 -183090,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.11636702,22186 -183103,CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1,0,0.43712422,4611 -183105,CN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,0,0.2562455,12317 -183109,CC(=O)c1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.21552272,15118 -183118,Cc1ccccc1Nc1nnc(-c2ccc(C(=O)NCCO)cc2)c2ccccc12,0,0.29350162,10070 -183126,CC(=O)Nc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.08658848,23456 -183145,CCOC(CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12)OCC,0,0.5406543,2538 -183146,COC(CNC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OC,0,0.15556212,19653 -183152,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.10559139,22702 -183165,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2)c1O,0,0.5000923,3239 -183166,Cc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1,0,0.1741699,18246 -183189,COC(=O)NC1c2ccccc2Oc2ccc(C)cc21,0,0.49159485,3388 -183190,Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)cc1,0,0.536775,2594 -183216,Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1,0,0.41477394,5239 -183230,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.19440518,16739 -183233,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1,0,0.2802233,10816 -183238,C=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.40627784,5515 -183241,O=C(Nc1ccc(F)c(Cl)c1)c1cncs1,0,0.31554148,8957 -183245,COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)cc([N+](=O)[O-])c1,0,0.5329363,2662 -183255,COc1ccc(N2CCN(CCNC(=O)Nc3cccc(C)c3C)CC2)cc1,0,0.20161976,16189 -183256,O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1,0,0.6906096,873 -183263,COCCCNC(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.4899866,3424 -183276,Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1Cl,0,0.1379855,20909 -183288,Cc1nc2ccccc2c(=O)n1NC(=O)c1c(F)cccc1F,0,0.41292623,5289 -183301,CCOc1ccccc1NC(=O)Cn1c(=O)oc2cc(Cl)ccc21,0,0.27922326,10869 -183327,N/C(=N/[N+](=O)[O-])N1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1,0,0.3601304,7045 -183337,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1C(F)(F)F,0,0.13313255,21241 -183357,COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1,0,0.53348917,2648 -183364,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1,0,0.4437728,4440 -183373,COc1cc(OC)c(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.2320085,14005 -183378,COc1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.24897686,12819 -183394,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCCCC1,0,0.23662247,13686 -183401,CCCCOc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1,0,0.37972456,6329 -183402,CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.4248,4936 -183415,COCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.17664221,18064 -183424,CCN(CC)c1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.66772074,1054 -183436,COc1c(C(=O)Nc2ccc(Br)cn2)ccc2ccccc12,0,0.67873377,964 -183443,CC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O,0,0.1981564,16457 -183451,Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1C,0,0.3089824,9253 -183458,Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.13416195,21189 -183470,O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1,0,0.21452816,15193 -183478,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.33516154,8042 -183486,Cc1ccc(Nc2nc3ccccc3n3cnnc23)c(Cl)c1,0,0.5114932,3012 -183493,CCOc1ccc(CCNC(=O)Nc2cccc(OC)c2)cc1OCC,0,0.36213335,6960 -183508,CCn1cc(C(=O)N(C)c2ccc(OC)cc2OC)c2cc(OC)c(OC)cc2c1=O,0,0.36746228,6760 -183519,O=C(NCCc1ccccc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11997886,22004 -183522,CN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1,0,0.24747343,12926 -183558,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccccc1,0,0.25169033,12602 -183585,O=C(CCCC(=O)c1ccccc1)NCCc1ccccc1,0,0.1558473,19631 -183590,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Cl)cc1,0,0.14858808,20160 -183591,COc1cccc(C=O)c1OC(=O)N1CCOCC1,0,0.27206448,11306 -183604,CCOc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.47546813,3713 -183615,Cc1ccc(OCCNC(=O)c2ccc(C)cc2)cc1,0,0.277298,10988 -183618,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)cc1C,0,0.2286894,14230 -183622,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1,0,0.27242327,11287 -183632,CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21,0,0.1994635,16351 -183634,N#Cc1cccc(CN2C=NS(=O)(=O)c3ccccc32)c1,0,0.24405892,13171 -183649,C=CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=S)[nH]c2c1,0,0.4079314,5464 -183666,COc1ccccc1NC(=O)c1ccccc1Nc1ccccc1,0,0.5159152,2924 -183682,COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.39029402,6001 -183687,COCCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.31320554,9069 -183691,Cc1ccc(CC(=O)Nc2cc(C)on2)cc1,0,0.22744265,14324 -183694,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.25668815,12279 -183713,COc1ccc(C2(C(=O)NCCc3ccccc3)CCCC2)cc1OC,0,0.32421643,8529 -183737,CCN(CC)c1ccc2c(cc1=O)[C@@H](NC)CCc1cc(OC)c(OC)c(OC)c1-2,1,0.85972136,134 -183744,COc1ccc(C(CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1,0,0.3556396,7215 -183747,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)NC,0,0.13979892,20785 -183749,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1,0,0.16419683,19016 -183759,CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12,0,0.43972227,4546 -183774,Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.23928651,13489 -183781,COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.366439,6801 -183789,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1,0,0.084122516,23524 -183794,CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1,0,0.19387874,16781 -183800,CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2F)cc1,0,0.29669043,9898 -183828,CCC(O)c1nc2ccccc2n1CCc1ccccc1,0,0.42534405,4923 -183830,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC(C)C)cc21,0,0.43396196,4688 -183841,CCOc1ccccc1Nc1ccc(C(=O)O)cc1N,0,0.26453722,11789 -183865,CCc1cccc(NC(=S)N(CCN(C)C)C2CCN(C(C)C)CC2)c1,0,0.21260035,15319 -183869,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3OC)CC2)cc1,0,0.116962105,22155 -183885,C[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(C[C@H]1O)C2,0,0.24749151,12924 -183903,CCCCCCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.14132817,20674 -183911,COCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.1805226,17805 -183938,COc1cc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.37005886,6679 -183955,COc1ccc(CN(C)C(=O)c2cccc(C(=O)N(C)Cc3ccc(OC)cc3)c2)cc1,0,0.36346835,6911 -183962,CCOc1ccccc1Nc1nc2ccc(C)cc2n2cnnc12,0,0.47748965,3670 -183963,Cc1cc(C)cc(NC(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)c1,0,0.43005636,4794 -183972,COc1ccccc1NC(=O)c1ccc(COc2ccccc2Br)o1,0,0.36188897,6972 -183983,COc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1,0,0.5450529,2470 -183987,O=C(Nc1ccc(F)cc1)Nc1cccnc1Cl,0,0.2512654,12632 -183991,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)O,0,0.06913819,23882 -184000,CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C,0,0.6160264,1549 -184009,CCc1ccc(OCc2ccc(C(=O)OC)o2)cc1,0,0.2654748,11732 -184013,COc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC,0,0.1653498,18949 -184044,COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,0,0.3757667,6446 -184065,CC(C)(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.21535142,15134 -184070,COc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.45888618,4082 -184073,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.46238998,4002 -184096,On1c(-c2ccccc2Cl)nc2ncccc21,0,0.44771105,4338 -184100,COc1cccc(C2C(C(C)=O)=C(C)Nc3ncnn32)c1,0,0.37983534,6324 -184101,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCCCCC2)C1,0,0.13992684,20777 -184108,CC(CCc1ccccc1)NC(=O)c1ccccc1C(=O)O,0,0.10946239,22521 -184115,C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.48351857,3552 -184145,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.5940304,1819 -184150,CCOC(=O)c1cc(NC(=O)N(C(C)C)C2CCCCC2)c(C)nc1C,0,0.24894623,12820 -184165,C=CCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.41708207,5156 -184178,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2cccc(C)c2)C1,0,0.2932313,10085 -184197,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCC(C)C)nc21,0,0.12707758,21587 -184203,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(C)=O)CC2,0,0.3662964,6803 -184244,O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O,0,0.24483393,13121 -184245,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,0,0.49127913,3395 -184249,CCCCN(C)C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.22480139,14489 -184262,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.19315946,16835 -184267,COCCCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.15912466,19414 -184280,COc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(Cl)cc1,0,0.54754776,2436 -184302,COc1ccc(CSCC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.15686625,19565 -184306,O=C(CSCc1ccccc1)Nc1ccccc1,0,0.18013087,17838 -184317,COc1ccc(OC)c(NC(=O)CCn2ccnc2)c1,0,0.1994888,16350 -184334,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O,0,0.37217176,6598 -184341,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1F,0,0.6927863,849 -184347,COc1cc(CNC(=O)CCCC(=O)c2ccccc2)cc(OC)c1OC,0,0.30013353,9711 -184364,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1cc(OC)c(OC)c(OC)c1,0,0.502413,3199 -184368,CCOCCCNC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.056805063,24043 -184371,Nc1nc2sc3c(c2cc1C(=O)NCC(=O)O)CCCC3,0,0.23337498,13922 -184376,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1Cl,0,0.21636613,15065 -184382,Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c(C)c1,0,0.47789535,3664 -184386,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O,0,0.4964527,3295 -184396,Cc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)c(C)c1,0,0.2880826,10350 -184399,O=C(Nc1ccncc1)c1ccc(Cl)cc1,0,0.2890535,10294 -184411,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1C,0,0.20139594,16206 -184425,CCc1nc2ccc(Cc3ccc4nc(CC)[nH]c4c3)cc2[nH]1,1,0.7493114,495 -184439,COc1ccc(NC(=O)C2Cc3ccccc3O/C2=N\O)cc1,0,0.34624547,7574 -184452,NC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)cs1,0,0.23197134,14011 -184454,CCC(C)NC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.12532778,21698 -184468,CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.60895175,1625 -184470,Cc1cccc2cc3c(nc12)-c1ccccc1C3=O,0,0.9030362,52 -184486,Cc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.5436254,2496 -184495,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC(=O)N2,0,0.34071472,7791 -184520,Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1-c1ccccc1,0,0.38324666,6217 -184572,Nc1ccc(C(=O)NCCCCCCNC(=O)c2ccc(N)cc2)cc1,0,0.2889751,10301 -184574,Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1,0,0.5454257,2466 -184608,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)NC(C)(C)C,0,0.34689736,7543 -184617,CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.08935363,23355 -184618,CC(NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.2245428,14511 -184623,CCN(CC)CCCNC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.38205922,6259 -184633,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN(CC(C)C)CC(C)C)n2)cc1,0,0.1288024,21485 -184642,Cc1ccc(C2=NN(CC(=O)O)C(=O)CC2)cc1,0,0.15210839,19915 -184645,O=C(O)CN1C(=O)/C(=C/c2ccccc2Cl)Oc2ccccc21,0,0.514462,2943 -184648,CCCCN(C)CCCNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.29141715,10183 -184654,COc1ccc(C2=NN(C(=O)C(O)c3ccccc3)C(O)(C(F)(F)F)C2)cc1,0,0.4323264,4727 -184656,COCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.1448833,20410 -184658,CNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.23353373,13905 -184684,C=CCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.18954563,17108 -184687,CN(Cc1ccccc1)C(=O)COc1cc(Cl)ccc1Cl,0,0.22924249,14198 -184698,COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC,0,0.34827298,7487 -184700,COCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.11108274,22450 -184701,Cc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1,0,0.12677437,21610 -184702,Cc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.28887793,10310 -184703,COc1ccc(CCNC(=O)C2CCC(=O)N2Cc2ccccc2Cl)cc1OC,0,0.16994987,18602 -184719,CCCCSCCCNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.14653613,20289 -184747,CC(=O)Nc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.16037214,19321 -184760,COc1ccc(C)cc1NC(=O)n1ncc2c(C)cccc21,0,0.51087064,3024 -184770,COc1ccc(CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.14094624,20706 -184814,CCCCN(C)C(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.27822715,10921 -184825,O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1,0,0.63056976,1381 -184832,COc1ccc(N2C(=O)CSC2c2ccccc2F)c(OC)c1,0,0.29436338,10026 -184844,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.22218043,14672 -184862,CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1,0,0.62338513,1459 -184865,Cc1ccc(NC(=O)CCOc2ccccc2)c(C)c1,0,0.20542562,15884 -184875,O=C(N/N=C\c1cccnc1)c1ccc(Cl)cc1Cl,0,0.36921677,6705 -184884,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1ccc(OC)c(OC)c1,0,0.50678056,3101 -184885,CCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.5209964,2853 -184888,Cc1cccc2c1cnn2C(=O)Nc1ccccc1Br,0,0.47315338,3752 -184889,CCCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,0,0.2166049,15051 -184898,COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)c(OC)c1OC,0,0.65207577,1178 -184909,CCc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.18894191,17171 -184917,O=C(NC1CCN(c2ncccn2)CC1)c1cccc(F)c1,0,0.21005915,15504 -184924,Cc1cccc2c1cnn2C(=O)Nc1cc(F)ccc1F,0,0.33193108,8173 -184953,c1cc2c(cc1CN1CCNCC1)OCO2,0,0.2095884,15546 -184954,COc1ccc(OC)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,0,0.65384746,1161 -184962,CCc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)cc1,0,0.34915808,7446 -184974,CC(=O)C1=C(C)Nc2ncnn2C1c1cccc(Br)c1,0,0.3836449,6206 -184984,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C)s1,0,0.14169705,20637 -184991,COc1cccc(-n2cc(C(=O)NC(C)C)c3ccccc3c2=O)c1,0,0.43484607,4668 -184994,Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1,0,0.21604332,15093 -184999,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.5330249,2658 -185032,COC(=O)c1ccc(SCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1,0,0.21043542,15463 -185036,CCCN(CCC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.3786027,6362 -185056,CCOc1ccccc1N(C)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12,0,0.42605942,4903 -185059,COc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)c(OC)c1,0,0.5654541,2180 -185064,CCOC(=O)N1CCN(Cc2nc3cc(NC(C)=O)ccc3n2C)CC1,0,0.30688432,9351 -185097,COC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.08051133,23611 -185114,CCN1/C(=C/c2ccc3ccccc3[n+]2CCCS(=O)(=O)[O-])C=Cc2cc(C)ccc21,0,0.37685427,6409 -185116,Cc1ccc2nc(N3CCN(C(=O)CCCC(=O)O)CC3)nc(-c3ccccc3)c2c1,0,0.47713524,3679 -185124,COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.8378515,174 -185145,O=C(CCc1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1,0,0.14308862,20533 -185149,COc1ccccc1C(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.57869124,2007 -185150,O=C(O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.22851457,14252 -185184,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccno1,0,0.2368109,13675 -185185,COc1ccc(OC)c(S(=O)(=O)NC2CCCCNC2=O)c1,0,0.18454155,17488 -185192,FC(F)(F)c1ccnc(NCc2ccc(Cl)cc2)n1,0,0.3175257,8861 -185194,COc1ccc(-c2cc(C(=O)N(C)Cc3cccc(OC)c3OC)c3ccccc3n2)cc1OC,0,0.55911076,2265 -185205,O=C(c1c(F)cccc1F)N1CCN(CCOc2ccccc2)CC1,0,0.24116483,13363 -185227,O=C1NCCCCC1NS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.14485621,20414 -185242,CCCN(CC(=O)Nc1ccccc1OC)Cc1c(O)ccc2ccccc12,0,0.6424914,1267 -185250,CCOc1ccc(CN(C)C(=O)[C@H](C)NC(=O)c2ccco2)cc1OC,0,0.23576432,13751 -185252,Nc1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21,0,0.4238953,4957 -185255,CC1(c2ccc(Cl)cc2)NC(=O)N(CN2CCOCC2)C1=O,0,0.26003537,12082 -185266,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)o1,0,0.29994854,9721 -185269,O=C(Nc1cccc(F)c1)c1ccc2ncsc2c1,0,0.4537591,4189 -185276,CC(C)(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.26714426,11612 -185282,CC(C)(C)NC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.2917895,10158 -185296,CCNC(=O)CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.13098073,21360 -185312,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC(C)C)c1,1,0.26691663,11634 -185328,CSc1ncccc1C(=O)NNc1cc(Cl)ccc1Cl,0,0.3468328,7545 -185331,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1,0,0.2781271,10929 -185332,Fc1cc(Br)cc(F)c1NC(=S)N1CCOCC1,0,0.21000303,15508 -185340,Cc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1,0,0.18143839,17730 -185345,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Br)cn2)CC1,0,0.30124506,9659 -185350,COc1ccc(C(C)=O)cc1CSCc1cc(C(C)=O)ccc1OC,0,0.2313189,14056 -185353,Cc1nc(CSc2ccc(Cl)cc2)cs1,0,0.25177613,12592 -185367,COc1cc(C(C)=O)ccc1Oc1ncccn1,0,0.26610488,11693 -185377,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F,0,0.17780133,17988 -185381,CC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1,0,0.30251524,9583 -185387,Oc1ccc(Br)cc1C1Nc2ccccc2S1,0,0.56512594,2186 -185413,NC(=O)C1c2ccccc2Oc2ccccc21,0,0.35745713,7141 -185422,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C,0,0.39759234,5763 -185426,C=CCNC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.2940712,10044 -185434,O=C(OC1CN2CCC1CC2)c1cccc([N+](=O)[O-])c1,0,0.20102647,16234 -185445,Cc1nc(C(F)(F)F)c(C(=O)O)cc1-c1nc(-c2ccccc2)cs1,0,0.33761108,7938 -185446,COc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c1O,0,0.6366398,1323 -185472,COCCNC(=O)CSc1ccccc1C(=O)NC1CCCc2ccccc21,0,0.0802281,23618 -185504,CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1,0,0.101903416,22848 -185510,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(Br)cn2)CC1,0,0.32434678,8520 -185536,Cc1cccc(C)c1N1C(=O)CCC(C)(C)C1=O,0,0.20705017,15754 -185544,COC(=O)c1scc(C)c1NC(=O)c1ccc(Cl)cc1,0,0.3936334,5893 -185548,Cn1nccc1NC(=O)Nc1ccccc1,0,0.24507788,13105 -185560,CC1(C)CC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C1,0,0.20911108,15581 -185563,CN(C)C(CNC(=O)c1ccccc1C(F)(F)F)c1ccco1,0,0.16611356,18887 -185575,CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1,0,0.31913638,8781 -185584,O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34,0,0.58886755,1887 -185593,CC(C(=O)NCc1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O,0,0.16989228,18608 -185632,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC)nnc12,0,0.15986536,19356 -185635,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1,0,0.39595535,5808 -185691,O=c1[nH]nc(-c2ccc(F)cc2)cc1-c1ccccc1,0,0.5383994,2567 -185693,COc1cccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)c1,0,0.37365675,6527 -185712,CC1(C)CC(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1,0,0.20512806,15914 -185713,O=C(COC(=O)c1ccc(O)cc1)NC1CCCC1,0,0.16444606,19006 -185733,O=c1c([N+](=O)[O-])c(O)c2cccc3c2n1CCC3,0,0.40184945,5644 -185738,Cc1c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cccc1S(C)=O,0,0.39829096,5745 -185743,O=C(NCCOC(=O)c1c(F)cccc1Cl)c1c(F)cccc1Cl,0,0.31559178,8955 -185806,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C)C1=O,0,0.1877167,17259 -185822,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)cc2o1,0,0.48410213,3537 -185837,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Br,0,0.40495065,5556 -185844,CCOc1cc(/C=C/C(=O)O)ccc1OCCOc1ccccc1,0,0.43140724,4754 -185905,COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CC(C)(C)CC1=O,0,0.25035673,12703 -185916,COc1ccc(OC)c(S(=O)(=O)NC2CC2)c1,0,0.20545574,15882 -185939,CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.23413256,13868 -185948,O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(O)cc(O)c12,0,0.49230585,3371 -185956,O=C1CNC(=S)N1Cc1ccc(Cl)cc1,0,0.25164115,12605 -185979,O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1,0,0.660327,1112 -185988,Cc1onc(-c2ccccc2Cl)c1C(O)c1ccc(F)cc1,0,0.5190248,2880 -185999,CCC1C(=O)C(CC)C(c2ccccc2)NC1c1ccccc1,0,0.33221385,8166 -186025,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,0,0.09717803,23039 -186035,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1,0,0.26953384,11449 -186043,Cc1cccc(NC(=O)c2cccnc2Oc2ccccc2)c1C(=O)O,0,0.20034908,16280 -186044,O=C(NCC(O)c1ccccc1)c1cccs1,0,0.30019337,9709 -186048,COc1ccc2oc(C(=O)NCC(Cc3ccccc3)N(C)C)c(C)c2c1,0,0.3254426,8457 -186057,O=C(NCC(O)c1ccccc1)Nc1cccs1,0,0.2970292,9883 -186063,CS(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.27804923,10938 -186068,CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccco1,0,0.20728925,15738 -186069,CCCCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.3203538,8723 -186076,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.11588124,22216 -186082,COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CCCC1=O,0,0.3469293,7540 -186087,COc1cc2nc(NC(=O)c3ccc(F)cc3Cl)sc(=O)c2cc1OC,0,0.63332194,1349 -186090,Cc1cnc(NC(=O)Nc2ccccc2)c(C)n1,0,0.32611534,8426 -186095,COc1ccc(CN(C)C(=O)c2oc3ccccc3c2CSC)cc1F,0,0.3345121,8085 -186109,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.35087833,7384 -186113,CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1,0,0.23532635,13778 -186123,Cc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1,0,0.3982048,5746 -186127,COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC,0,0.45288858,4218 -186128,CC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.2502559,12712 -186146,Cn1nccc1NC(=O)Nc1cccc(Br)c1,0,0.2350446,13795 -186151,CN(C)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.14707027,20250 -186153,O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.27356583,11215 -186159,Cc1cnc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c(Br)c1,0,0.37352327,6533 -186166,COc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC,0,0.44421968,4428 -186184,COC(=O)c1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.26926264,11462 -186188,CC(C)(C)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1,0,0.34916824,7445 -186192,Cc1ccc2c(CN(C)Cc3ccc(Cl)cc3Cl)cc(=O)oc2c1,0,0.6829823,929 -186203,CC(C)(CNC(=O)Cc1ccc(Br)cc1)N1CCOCC1,0,0.20040742,16274 -186205,O=C(O)c1ccccc1OCC1CCCO1,0,0.082781464,23568 -186222,COc1ccccc1CCNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1,0,0.25373966,12466 -186228,COc1ccccc1C1CCN(Cc2ccc(C)cc2)CC1,0,0.37600276,6437 -186234,O=C(c1ccccc1)c1c[nH]c2ccccc12,0,0.46384546,3973 -186249,CCOc1ccccc1N1CCN(C(=O)c2cc3c(C)cc(C)cc3[nH]2)CC1,1,0.53730893,2585 -186254,COc1cc2nc(NC(=O)c3ccccc3)sc(=O)c2cc1OC,0,0.52938324,2712 -186264,CC(C)(C)c1cc(NC(=O)Nc2ccccc2OC(F)(F)F)no1,0,0.2060586,15835 -186265,Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1,0,0.5546914,2329 -186275,N#Cc1ccc(OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.23046112,14111 -186286,CC(C)(CNC(=O)c1cc(Cl)c(O)c(Cl)c1)N1CCCCC1,0,0.24763969,12908 -186295,O=C(Cc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.38756782,6089 -186298,O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Br,0,0.115748875,22220 -186307,CCOC(=O)C/C(=N\Nc1ncnc2ccccc12)c1ccccc1,0,0.50449663,3146 -186324,CCn1nnc2cc(C(=O)NCC(c3ccccc3OC)N(C)C)ccc21,0,0.41082814,5370 -186343,CC(=O)c1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1,0,0.35228568,7340 -186344,COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.5430613,2503 -186348,Cc1ccc(CNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.25690344,12268 -186402,Cc1cnc(NC(=O)CC(C)c2ccccc2)s1,1,0.32407066,8537 -186408,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.21873988,14923 -186416,COc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1,0,0.39229232,5933 -186437,O=[N+]([O-])c1ccc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1,0,0.49494764,3320 -186438,COc1cc(C(=O)OCc2cc(=O)c(O)co2)ccc1OC(F)F,0,0.30203658,9613 -186451,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1,0,0.19084717,17009 -186484,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.23246479,13976 -186487,CCOc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1,0,0.4142479,5261 -186488,CNC(=O)C(C#N)(Cc1cc(C(C)=O)ccc1OC)Cc1cc(C(C)=O)ccc1OC,0,0.28085405,10775 -186508,Cc1noc(C)c1CSc1ccccc1C(=O)O,0,0.12171008,21911 -186510,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1,0,0.2168239,15041 -186512,Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)s1,0,0.3990902,5725 -186516,CN(Cc1ccc(F)cc1)C(=O)c1cccc(OCc2ccccc2)c1,0,0.2731711,11242 -186539,Cc1nc(NCCc2ccccc2)sc1C(=O)N(C)C,0,0.31654608,8900 -186554,O=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1,0,0.33699793,7968 -186603,CCOC(=O)c1cc(NC(=O)N(C)C2CCCCC2)c(C)nc1C,0,0.27451512,11148 -186605,CSc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1[N+](=O)[O-],0,0.31506354,8983 -186606,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14793603,20203 -186610,CCN(CC)C(CNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1Cl,0,0.28296477,10638 -186625,COc1cc(/C=N/Nc2nncc3ccccc23)cc(OC)c1OC,0,0.6885318,886 -186630,C=CCNC(=O)CN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O,0,0.2624498,11934 -186632,CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.25063068,12679 -186669,Cc1cc(C(=O)N/N=C/c2ccncc2)c2ccccc2n1,0,0.7603264,433 -186681,CCC(C)(C)C1CCC(NC(=O)N2CCN(c3ccccc3O)CC2)CC1,0,0.39855158,5737 -186697,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC,0,0.21630296,15074 -186715,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1C(F)(F)F,0,0.13897653,20840 -186717,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.25645468,12297 -186729,COc1ccc(NC(=O)/C=C/c2cccc(Br)c2)cn1,0,0.61535555,1557 -186730,C/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1,0,0.4678116,3864 -186732,COC(=O)c1ccc(CO/N=C/c2ccc(OC)cc2OC)cc1,0,0.36662427,6797 -186785,CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.21470569,15180 -186813,O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1,0,0.26848727,11524 -186832,CCOc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1,1,0.70795435,742 -186846,Cn1ccnc1SCc1ccc(Cl)cc1Cl,0,0.23899242,13516 -186908,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3CCO)c1,0,0.61576986,1553 -186918,COc1ccc(CC(=O)NC2CCSc3ccccc32)c(OC)c1,0,0.25143003,12621 -186934,C/C(=N\OCc1ccc(C#N)cc1)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.24754088,12917 -186939,COc1ccc(CCN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.19752006,16521 -186953,CCOC(=O)CCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1,0,0.16306484,19106 -186961,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.21332274,15267 -186963,CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1ccccc1,0,0.2016549,16187 -186973,COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OC,0,0.3591132,7082 -186983,Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O,0,0.42168245,5029 -186989,CNS(=O)(=O)c1cc(NC(=O)c2cnc(SC)n2-c2ccccc2)ccc1C,0,0.34049964,7806 -187014,O=C(c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1,0,0.25629702,12307 -187018,CC(NC(=O)CNC(=O)c1ccco1)c1ccccc1,0,0.14257991,20570 -187021,CC(c1ccco1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,0,0.44644505,4367 -187029,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cnc(Cl)c(Cl)c1,0,0.24045148,13412 -187034,Cc1ccc2c(COC(=O)c3ccccc3Cl)cc(=O)oc2c1,0,0.39748028,5766 -187040,O=C1CN(C(=O)c2cc(F)cc(F)c2)c2ccccc2N1,0,0.52981657,2705 -187043,CCCN1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,0,0.14152135,20658 -187045,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)c(C)c1,0,0.22381534,14570 -187082,CCCn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.530047,2702 -187084,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)cc1,0,0.32863757,8309 -187086,CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1,0,0.22429477,14526 -187096,CC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.33624342,8002 -187104,CC(Cc1n[nH]c(=S)n1N)c1ccccc1,0,0.15571825,19642 -187105,O=C(O)c1oc2ccccc2c1CSc1ccc(Cl)cc1,0,0.37432158,6496 -187106,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.18438613,17500 -187122,COc1ccc(CCC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1,0,0.30383438,9505 -187150,O=C(O)c1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1,0,0.23679972,13677 -187167,CCOc1ccccc1NCc1cc(=O)oc2cc(C)ccc12,0,0.6644887,1074 -187180,COc1ccc(C(OCC(O)CN2CCC(O)CC2)c2ccc(OC)cc2)cc1,0,0.20011619,16299 -187183,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.30641735,9378 -187184,Cc1cccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.36285305,6932 -187193,NC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.5641354,2201 -187228,CC(=O)N1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=S,0,0.13682966,20987 -187239,COc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.12862983,21491 -187251,COc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.20028563,16289 -187254,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1,0,0.3400997,7821 -187268,COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,0,0.57861114,2009 -187285,COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(=O)C2(C)C,0,0.55009496,2403 -187295,COc1ccccc1CC(=O)NCCc1c[nH]c2ccccc12,0,0.28048807,10803 -187336,CCOc1ccccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.3187406,8801 -187343,Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(C)c1O,0,0.67604953,987 -187354,O=C(Nc1ncccc1O)c1ccc(Oc2ccccc2)cc1,0,0.5686018,2140 -187373,COc1ccccc1NC(=O)NN1CCCCC1,0,0.19185193,16948 -187399,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1,0,0.3260672,8429 -187420,CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.10760358,22613 -187426,CC(C)CNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.16508576,18963 -187428,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc4ccccc34)C2=O)cc1OC,0,0.4336688,4697 -187432,COc1ccc(NC(=S)NC2CC3CCC2C3)c(OC)c1,0,0.23444588,13843 -187436,NC(=O)N/N=C/c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.6322597,1362 -187439,Cc1cccc(C(=O)OCC(=O)N2CCCC2)c1O,0,0.13085376,21368 -187442,Clc1ccccc1NC1=NCCCS1,0,0.29698735,9886 -187458,COc1ccccc1N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.47763196,3667 -187489,CSc1ccc(CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1,0,0.25381666,12460 -187516,c1cnc(N2CCN(c3ccc4ccccc4n3)CC2)nc1,0,0.27756575,10968 -187517,Cc1ccccc1CN1CCc2cc([N+](=O)[O-])ccc21,0,0.5605448,2246 -187550,CC(C)Cc1nnc(NC(=O)C2CCCC2)s1,0,0.21671149,15044 -187552,CC(C)/C=N/N=C1/NC(=O)C(Cc2ccc(SC(F)F)cc2)S1,0,0.5060673,3116 -187555,Cc1nc(N)sc1N=Nc1ccccc1C(F)(F)F,0,0.3640167,6890 -187566,COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1,0,0.54982907,2405 -187576,COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.31601167,8936 -187580,COc1ccc(CNC(=O)c2sccc2C)cc1,0,0.23540595,13776 -187584,COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1,0,0.09075845,23306 -187589,Cn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.30592757,9405 -187596,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.08152479,23591 -187602,O=C(NC(O)C(=O)c1ccccc1)c1ccc(F)cc1,0,0.21312146,15279 -187625,Cc1ccc(NC(=O)NCC(c2ccccc2)N(C)C)cc1,0,0.28488132,10514 -187631,COc1cccc(COC(=O)Nc2ccccc2F)c1,0,0.23357747,13900 -187655,CCOC(=O)C1C(c2ccccc2O)NC(=O)NC1(O)C(F)(F)F,0,0.2821016,10702 -187665,O=C1Cc2ccccc2C(=O)N1c1ccccc1,0,0.46186742,4011 -187706,COc1ccc(OCc2nnc3n2N=C(c2ccccc2)C(CC(=O)O)S3)cc1,0,0.15623026,19605 -187723,CCOCCCn1c(SCc2ccccc2)nnc1-c1ccncc1,0,0.19736993,16531 -187725,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccs1,0,0.14420426,20453 -187734,O=C1NC2=C(C(=O)CCC2)C(c2ccc(OC(F)F)cc2)N1,0,0.46917957,3835 -187749,O=C(CSc1nncn1-c1ccccc1)Nc1ccc(F)cc1F,0,0.26094824,12026 -187751,Cc1ccccc1NC(=O)CC(=O)Nc1ccccc1C,0,0.23417188,13864 -187762,COC(=O)C1=C(C)N(C)C(=O)NC1c1c(OC)ccc2ccccc12,0,0.3687655,6717 -187767,CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.5330156,2660 -187773,CCN(Cc1cccc(F)c1)C(=O)c1ccc2ccccc2n1,0,0.30985135,9203 -187775,CCC(C)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.37587643,6442 -187782,CCCc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1,0,0.49015084,3421 -187787,O=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1,0,0.22841984,14261 -187788,COC(=O)/N=C(/Cc1ccc(OC)cc1)c1ccc(OC)cc1,0,0.32271978,8609 -187821,COc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.39298782,5910 -187826,CC(NC(=O)CSc1ncn[nH]1)c1ccc(Cl)cc1Cl,0,0.12247594,21877 -187839,N#C/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,0,0.21034916,15472 -187848,O=[N+]([O-])c1cccc(-c2nnc3n2CCCCC3)c1,0,0.13813293,20898 -187851,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.35370293,7288 -187886,COc1cc(C)c(CN2CCN(C(C)C(=O)NC(C)c3ccccc3)CC2)cc1OC,0,0.26154518,11990 -187889,CC(C)(CNC(=O)Cc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.19514553,16689 -187894,Cc1ccc2[nH]c(O)c(N=Nc3ccccc3C)c2c1,0,0.5146352,2939 -187898,Cc1cc(C)c(C(=O)NCC2CCCO2)c(C)c1C(=O)NCC1CCCO1,0,0.2539812,12449 -187904,O=P(CCCO)(Cc1ccccc1)Cc1ccccc1,0,0.29472572,10006 -187911,CCc1nnc(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.1718735,18444 -187917,O=S(=O)(c1ccc(F)c(F)c1)N1CCCc2ccccc21,0,0.311835,9111 -187923,COc1cccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)c1,0,0.5957055,1796 -187928,COc1ccc(CCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1,0,0.22301999,14623 -187929,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1,0,0.10611636,22681 -187961,CSc1ncccc1C(=O)Nc1ncc(C)s1,0,0.26716736,11610 -187971,COc1ccc(NC(=O)c2oc3ccccc3c2CSC)cn1,0,0.42267382,5002 -187974,CC(NC(=O)Cc1ccsc1)c1ccc(F)cc1,0,0.2098963,15521 -187975,CCN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,0,0.2264073,14384 -187989,O=C(CNC(=O)c1ccccc1F)NCCc1ccc(Cl)cc1Cl,0,0.14994395,20063 -188008,CN(CCOc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.24750933,12921 -188019,CCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.11708466,22151 -188045,NS(=O)(=O)Oc1ccccc1,0,0.33465365,8074 -188067,COc1nc(N)nc2nc[nH]c12,0,0.31483033,8999 -188086,O=C(O)C1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1,0,0.14573532,20344 -188104,CN(CCCC(=O)N1CCCC(C(N)=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.110708125,22463 -188105,COc1ccc(CNC(=O)CCC(=O)N2CCN(C(C)=O)CC2)cc1,0,0.07365435,23789 -188111,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.5059774,3119 -188121,CN(C)S(=O)(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.14212993,20595 -188125,NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.07512934,23754 -188129,CC(OC(=O)c1cnc2ccccc2n1)c1ccccc1Cl,0,0.38516632,6162 -188130,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCC1,0,0.16597836,18893 -188131,COc1cc(C(=O)/C=C/c2cccnc2)ccc1O,1,0.7696373,397 -188134,COc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,0,0.38174844,6264 -188147,CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)OC2CCCCC21,0,0.20092517,16242 -188158,Cc1cc2oc(=O)ccc2cc1[N+](=O)[O-],0,0.50405735,3155 -188171,NS(=O)(=O)OCCCc1ccc(C(F)(F)F)cc1,0,0.2186529,14927 -188174,CC(C)Cc1ccccc1S(N)(=O)=O,0,0.1463105,20303 -188180,CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1,0,0.09528672,23124 -188182,COc1ccc(N2CCN(c3nccs3)CC2)cc1,0,0.29100767,10202 -188194,O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC21)OCC(Cl)(Cl)Cl,0,0.36489853,6855 -188204,COC(=O)C(c1ccccc1)N(Cc1cccc(CN(C(C(=O)OC)c2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.25625387,12316 -188205,CS(=O)(=O)N(CC(=O)O)Cc1cccc(CN(CC(=O)O)S(C)(=O)=O)c1,0,0.17926961,17885 -188210,C[C@@H](C(O)c1ccccc1)N(C)C(=O)CCc1ccccc1,0,0.30799523,9294 -188211,COC(=O)[C@H](CC(C)C)NCc1cccc(CN[C@@H](CC(C)C)C(=O)OC)c1,0,0.23309922,13934 -188216,COCC1OS(=O)(=O)NC(CC(=O)SC(C)(C)C)C1C,0,0.19867906,16406 -188232,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.3196806,8749 -188234,O=S(=O)(c1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1,0,0.2608564,12029 -188235,CC(C(=O)NC(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.15500577,19698 -188239,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)OCO2,0,0.20131971,16213 -188251,COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1F,0,0.38828957,6060 -188280,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1,0,0.10360865,22789 -188288,COc1cc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc(OC)c1C,0,0.5002006,3236 -188292,COc1ccc(CCNC(=O)Cc2cccc(C(F)(F)F)c2)cc1OC,0,0.22040612,14795 -188300,COc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F,0,0.27327523,11231 -188301,Cc1ccc(C)c(S(=O)(=O)NC(C)CCc2ccccc2)c1,0,0.31947646,8757 -188306,CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.1541594,19756 -188320,CC1CN(c2ccnc3cc(Cl)ccc23)CC(C)O1,0,0.38801575,6073 -188328,O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.20636326,15811 -188329,CCCCn1c(SCC(=O)c2ccc(O)cc2O)nc2cc(S(N)(=O)=O)ccc21,0,0.36039007,7033 -188332,COc1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1F,0,0.14089741,20712 -188335,O=C(CNC(=O)c1ccccc1F)NCc1cccnc1,0,0.13332936,21232 -188347,COc1ccc(CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.1878618,17246 -188361,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1Br,0,0.39866978,5731 -188366,O=C(O)C(CO)(c1ccccc1)c1ccccc1,0,0.34501892,7629 -188406,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1Cl,0,0.24171843,13332 -188411,N#CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,0,0.41396564,5266 -188413,CN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.20627154,15817 -188433,Cc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.62797576,1419 -188440,CC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C,0,0.15236636,19897 -188442,CC(=O)NCCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.22134878,14725 -188443,CC(C)Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.16020335,19332 -188466,Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C,0,0.60335547,1701 -188467,CC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1,0,0.36185014,6975 -188482,Oc1ccc(/C=N/N2CCCCC2)c(O)c1O,0,0.51312596,2976 -188491,NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1,0,0.20129259,16216 -188512,Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(N)=O)C2=O)cc1,0,0.13692105,20981 -188515,O=S(=O)(NCC1CCCO1)c1ccccc1F,0,0.14606881,20323 -188520,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccc(Br)c(C)c1,0,0.2618861,11969 -188523,COc1ccc(N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)cc1,0,0.14073667,20724 -188525,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.1630713,19105 -188526,Cc1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)o1,0,0.37303108,6550 -188533,CSc1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.42560297,4917 -188537,CN(C)C(CNc1ncnc2ccccc12)c1c(F)cccc1Cl,0,0.40170494,5647 -188548,Cc1ccc(NC(=S)N(C)C(c2ccccc2)c2ccccc2)cc1C,0,0.4966421,3291 -188567,Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(C(C)(C)C)n1,0,0.30361804,9520 -188575,Cc1ccc(-n2c(C)nnc2SC(C)C(=O)N2CCCC2)cc1,0,0.07491999,23762 -188584,Cc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1,1,0.6196298,1503 -188592,Cc1cccc(S(=O)(=O)NC2CCCCCCC2)c1,0,0.1924772,16893 -188597,COc1cc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)cc(OC)c1OC,0,0.6080356,1639 -188599,CN(C)S(=O)(=O)c1cccc(C(=O)NCC(C)(C)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.098502874,22991 -188604,CCCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(OCCC)c1,0,0.5390193,2560 -188625,CC(C)(C)OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.2473884,12928 -188637,NS(=O)(=O)c1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1,0,0.3855526,6149 -188639,Cc1csc2nc(CN3CCN(CC(=O)N(C)C)CC3)cc(=O)n12,0,0.08622175,23472 -188643,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.16562724,18921 -188654,Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1c(F)cccc1Cl,1,0.38551852,6152 -188668,Cc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1,0,0.6437562,1257 -188674,COc1ccc(Cl)cc1NC(=O)CN(C)Cc1cccs1,0,0.26402703,11827 -188681,COCCNc1ccc([N+](=O)[O-])cc1C(=O)NC1CCCc2ccccc21,0,0.3712621,6640 -188710,COc1ccc(CN2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)cc1OC,0,0.38668534,6117 -188716,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(=O)[nH]c1,0,0.1817166,17700 -188728,C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.21277663,15309 -188733,CC1CCCN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C1,0,0.05946992,24020 -188751,Cc1ccccc1CN1CCN(C(C)C(=O)NCc2ccccc2)CC1,0,0.17586043,18115 -188752,CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.25917062,12147 -188766,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)cc2F)c(=O)[nH]c1=O,0,0.19082819,17013 -188790,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O,0,0.31565776,8951 -188793,OC(CN1CCCC(C(F)(F)F)C1)c1ccccc1,0,0.29562706,9953 -188816,Cn1ccnc1C(OC(=O)c1ccc(Cl)cc1)C(F)(F)F,0,0.25764188,12225 -188822,Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C(=O)O)cc3)CC2)cc1,0,0.16386116,19042 -188844,CC(NC(=O)C(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.21460283,15188 -188877,CCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.32314894,8593 -188881,COc1ccc(OCCN2CCN(C(=O)c3ccc(OC(F)F)c(OC)c3)CC2)cc1,0,0.28687087,10412 -188888,CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O,0,0.2196282,14859 -188924,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(Br)s1,0,0.23509862,13791 -188953,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)NC2CCCC2)c1,0,0.20708454,15751 -188954,COc1ccc(CCN2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.2503528,12704 -188957,Cc1cnc(NC(=O)Cc2ccc(C)c(C)c2)s1,0,0.4316128,4747 -188972,CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCCCC1,0,0.20745802,15721 -188993,CC1Cc2ccccc2N1Cc1cccc([N+](=O)[O-])c1,0,0.3976926,5761 -189003,Cn1c(-c2cccc(F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.5084469,3072 -189015,C=CCN(CC=C)C(=O)CN1C(=O)NC(C)(c2ccc3cc(OC)ccc3c2)C1=O,0,0.4838381,3546 -189032,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)cc(OC)c2)C1=O,0,0.26150957,11991 -189034,COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1,0,0.2641959,11816 -189053,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3Cl)C2=O)cc1,0,0.30842504,9274 -189068,COC(=O)c1cc(Br)ccc1NC(=O)CCNC(=O)c1ccco1,0,0.16946444,18639 -189071,CCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.19895054,16388 -189073,CCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1OCC,0,0.12086861,21949 -189097,COc1cc(C(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.6167256,1538 -189098,CCCOc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1,0,0.19677693,16571 -189100,O=C(CNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,0.18475427,17473 -189125,COc1ccccc1C(=O)CSc1nccn1C,0,0.20005113,16305 -189132,N#Cc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.27856115,10901 -189133,CCC(C)c1ccccc1N=Cc1ccc2c(c1)OCO2,0,0.46957153,3828 -189136,COc1cc(/C=N/Nc2ccc(Cl)nn2)cc(OC)c1O,0,0.6966867,827 -189137,CNS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.08525049,23501 -189145,CCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)n(CCC)c1=O,0,0.39432016,5873 -189152,CCOc1ccc(CN(C)C(C)C(=O)NCCc2ccc(F)cc2)cc1,0,0.19495872,16703 -189168,CC1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC(C)O1,0,0.13334094,21229 -189200,Cc1cnc(NC(=O)Cc2ccccc2F)s1,0,0.3245428,8510 -189249,COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F,0,0.8572881,136 -189254,CC(C)CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1F,0,0.17377374,18282 -189268,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.21196915,15356 -189276,COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1OC,0,0.2723004,11294 -189286,O=C(Nc1ccc(OC(F)F)cc1)c1cc[n+]([O-])cc1,0,0.22639489,14386 -189289,COc1ccc(OCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.1984824,16427 -189292,COc1ccc(CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.34676388,7550 -189312,COc1cc(C(=O)OCC(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.15937082,19389 -189315,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.19502282,16697 -189326,CNC(=O)NC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.1961291,16615 -189348,COc1ccc(C(=O)NC(C(=O)N2CCN(c3ccccc3O)CC2)C(C)C)cc1,0,0.29301262,10097 -189359,COCCn1cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2Cc1ccccc1,0,0.36372176,6900 -189379,CC(C)(C)c1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.16971017,18625 -189387,CN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1,0,0.31468916,9004 -189391,CC(NC(=O)[C@H](C)NC(=O)c1ccco1)c1ccc(S(N)(=O)=O)cc1,0,0.14140414,20666 -189413,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.25017866,12716 -189424,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)n2)c1,0,0.6631092,1088 -189426,CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1,0,0.16049224,19315 -189430,C=CCOc1ccc(CN(C)CC(O)COc2ccc(CCC(C)=O)cc2)cc1,0,0.20793791,15674 -189434,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O,0,0.5868304,1912 -189451,CS(=O)(=O)Cc1cccc(C(=O)NN(c2ccccc2)c2ccccc2)c1,0,0.3379942,7920 -189469,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.1529353,19845 -189472,O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1533045,19822 -189483,C/C(=N\NC(=O)C1CC1)c1ccc(OC(F)F)cc1,0,0.3072979,9334 -189500,COc1ccc(Br)cc1CN(C)C(=O)c1cnc(C)cn1,0,0.26332355,11874 -189501,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C)c2C)c1C,0,0.41894326,5114 -189509,Cn1ccsc1=NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.3537534,7283 -189510,C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1cccc(S(C)(=O)=O)c1,0,0.33993155,7828 -189522,Cc1[nH]c(=O)nc(SCc2cccc(Cl)c2)c1C#N,0,0.43535537,4654 -189548,O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(Cl)cc1,0,0.25295964,12516 -189566,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1621469,19182 -189569,CNC(=O)c1cccc(NC(=O)c2ccccc2OCc2ccccc2)c1,0,0.28214362,10699 -189578,CCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,0,0.2094827,15560 -189601,Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)c1C,0,0.10721961,22626 -189610,CC(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.15219042,19907 -189630,O=C(CC1CCCC1)Nc1ccc(Br)cc1,0,0.26996017,11422 -189632,O=C(NC1CC1)C(Cl)c1ccccc1,0,0.19279668,16871 -189635,O=C(OCC(=O)N1CCOCC1)c1cc(F)c(F)cc1Cl,0,0.09592998,23096 -189641,CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.24358417,13196 -189642,CN(C)N=C1c2cc(S(=O)(=O)N(C)C)ccc2-c2ccc(S(=O)(=O)N(C)C)cc21,0,0.72136,653 -189646,CCC1(c2ccc(F)cc2)NC(=O)NC1=O,0,0.19430502,16748 -189656,CCOC(=O)c1sc(=NC(=O)c2c(F)cccc2F)n(C)c1C,0,0.32822514,8327 -189673,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(C(=O)O)cc1,0,0.106691055,22648 -189680,COC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,0,0.48086184,3607 -189684,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.19508982,16693 -189687,CC(=O)Nc1nc2c(s1)CCc1ccccc1-2,0,0.5003369,3235 -189692,O=C(OCC(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.09783678,23015 -189699,CCOc1ccccc1C(=O)NCC(=O)N(C)Cc1cccnc1,0,0.09853779,22990 -189707,CC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,0,0.18666843,17341 -189720,Cc1ccc(CSc2cc(C)[nH]c(=O)n2)cc1,0,0.24796006,12893 -189722,O=c1c2ccccc2cnn1Cc1ccc(Cl)c(Cl)c1,0,0.7132419,710 -189731,Cc1cc(SCc2ccc(Cl)c(Cl)c2)nc(=O)[nH]1,0,0.3073178,9333 -189733,Cc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1,0,0.20166107,16186 -189769,COc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c(OC)c1,0,0.45038098,4275 -189810,CCc1c(C)nc(SC/C=C/c2ccccc2)[nH]c1=O,0,0.4733415,3750 -189820,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)s1,0,0.37073028,6658 -189823,[O-]/[N+](=C/c1ccco1)c1ccccc1,0,0.6036599,1697 -189831,N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.24129535,13356 -189832,N#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.3535209,7292 -189843,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.31302238,9078 -189863,COc1ccccc1CN1C(=O)CNC1=S,0,0.23470788,13830 -189897,NS(=O)(=O)c1ccc(CNC(=O)c2cccnc2Cl)cc1,0,0.21516885,15153 -189904,COC(=O)CCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,0,0.15512192,19692 -189917,CC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.1823741,17642 -189951,CCCNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.11800808,22104 -189970,COc1cc(OC)cc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,0,0.26689896,11636 -189994,COc1cccc2cc(-c3cc(=O)oc4cc(C)c(O)cc34)oc12,0,0.81343335,245 -189999,c1ccc(-c2csc(NC3CCCCC3)n2)cc1,0,0.3031816,9552 -190005,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(OC)c1,0,0.21418212,15214 -190006,CC(=O)Nc1ccc(NC(=O)CC2CCCC2)cc1,0,0.1687196,18703 -190012,COc1ccc(CCNCC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.24738178,12930 -190021,COc1ccc(Nc2ncnc3sccc23)cc1,0,0.5406864,2537 -190027,CC1CCCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1,0,0.13725358,20956 -190058,CCC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1,0,0.15021195,20038 -190061,CCCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.32455632,8509 -190092,Cc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1C,0,0.35251775,7330 -190103,CN(C)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1,0,0.41867092,5120 -190105,CCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OCC,0,0.32177594,8649 -190134,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)(=O)C3)cc1,0,0.15520187,19684 -190143,O=C(OCC(=O)N1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.1647086,18988 -190149,Cc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1C,0,0.19942719,16356 -190150,C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.30749446,9323 -190191,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1,0,0.1692806,18656 -190192,Cc1cc(N)nc(SCC(=O)N2C(C)CCCC2C)n1,0,0.2918492,10153 -190199,CC(=O)Nc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.20722866,15744 -190207,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.23903494,13513 -190209,O=C(O)CC/C(=C\c1cc2c(cc1Br)OCO2)c1nc2ccccc2s1,0,0.67430353,1000 -190210,CCOCc1c(C(=O)Nc2ccc(OC)nc2)oc2ccccc12,0,0.5044522,3147 -190233,O=[N+]([O-])c1cccc(OCC(O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1,0,0.24729799,12936 -190238,COc1ccc(OC)c(NC(=O)CCCSc2ccccc2)c1,0,0.28331447,10612 -190271,Cc1cccc(C(=O)OC2CCOC2=O)c1O,0,0.33486447,8058 -190302,CCN(CC)/C(=N\S(=O)(=O)c1ccccc1C)c1ccccc1,0,0.21682592,15040 -190307,CCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.12157904,21920 -190311,CC(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.31012017,9188 -190342,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Cl,0,0.4514608,4253 -190353,COc1ccccc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.1714798,18488 -190355,COc1ccc(OC)c(/C=C/c2nc3ccccc3[nH]c2=O)c1,1,0.8327509,183 -190356,Cc1ccc(S(=O)(=O)N(CC(=O)N(C(C)C)C(C)C)C(=O)N2CCN(C)CC2)cc1,0,0.23356676,13901 -190362,CCOc1ccccc1C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.3973582,5767 -190382,N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.10091401,22894 -190383,COc1ccccc1C(=O)OCC(=O)NC(C)CCc1ccccc1,0,0.20684148,15773 -190387,Cc1c(C(=O)O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.36448538,6873 -190408,N#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1,1,0.83818984,173 -190410,CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(=O)[nH]c1=O,0,0.2567329,12276 -190430,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(F)c(F)cc1Cl,0,0.5975078,1764 -190440,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc3ncccc23)c1,0,0.4680959,3860 -190450,Cc1cc(C)cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.54583424,2458 -190455,CCS(=O)(=O)N1CCN=C1SC(C)c1ccccc1,0,0.2546603,12406 -190463,COc1ccc(Nc2ncnc3sccc23)c(OC)c1,0,0.4561539,4137 -190468,CCN(Cc1ccccc1)C(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.110911,22456 -190484,CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.19456889,16726 -190499,Cc1ccc(NC(=O)Cc2ccsc2)cc1Cl,0,0.2718658,11315 -190507,CCOc1ccc(CN(C)C(=O)NNC(=O)c2ccc(C)cc2)cc1OC,0,0.35506582,7231 -190509,CC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,0,0.18721503,17294 -190530,CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.14216954,20593 -190531,CN(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.108044535,22584 -190532,Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C,0,0.16548268,18941 -190549,Cc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1,0,0.29182538,10155 -190567,CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2,0,0.2684881,11523 -190574,CC(=O)c1ccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc32)cc1,0,0.19431962,16747 -190579,CN(C)C(=S)NC(=NCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.46558392,3924 -190583,COc1ccc(-c2nnc(NC(=O)Cc3ccccc3)o2)cc1,0,0.23468708,13831 -190590,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.12771256,21543 -190658,COc1ccnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.36256418,6946 -190660,COC(=O)C1CN(S(=O)(=O)c2cc(OC)ccc2OC)CCS1,0,0.22299315,14624 -190664,CN(C(=S)Nc1ccc(SC(F)F)cc1)C(c1ccccc1)c1ccccc1,0,0.3396247,7843 -190666,CNc1nc(NCc2ccccc2)nc(N)c1[N+](=O)[O-],0,0.35225525,7342 -190685,CCN(CCO)c1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.40323213,5606 -190702,CCC(CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl)c1ccccc1,0,0.46125963,4024 -190725,c1ccc(Nc2ncnc3sccc23)cc1,0,0.39085427,5979 -190737,COC(=O)c1cccc(NC(=O)Cc2ccsc2)c1,0,0.19479746,16710 -190743,COc1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.35655993,7173 -190744,N#CCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.34266865,7727 -190774,CC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,0,0.24606128,13025 -190797,O=C(CSc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3650826,6845 -190805,CN(C)CCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.23927516,13493 -190836,CC(C)CNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.1774958,18018 -190852,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1,0,0.119537555,22033 -190853,Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)n(C)c(=O)c(=O)n2C,0,0.118902035,22059 -190864,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1,0,0.19597964,16629 -190870,COCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.07660722,23723 -190877,Cc1ccc(SCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1,0,0.1438557,20485 -190879,Cc1cc(C)c2sc(NC(=O)C3CC3)nc2c1,0,0.41261482,5300 -190885,CC(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.19506899,16694 -190897,COc1ccc(Cl)c2sc(N3CCN(C(C)=O)CC3)nc12,0,0.39234546,5931 -190908,Cc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1,0,0.24412134,13164 -190910,Cc1cccc(C(=O)NCCCn2ccnc2)c1C,0,0.21885617,14915 -190914,CN(C)CCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.2192174,14889 -190926,COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1OC,1,0.84760195,156 -190947,CCCCc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.19408587,16767 -190954,COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1OC,0,0.660581,1110 -190997,NC(=O)c1cc(S(=O)(=O)NCc2ccc(F)cc2)cs1,0,0.20907353,15583 -191008,Cc1ccc(-c2nnc(N3CCN(CCO)CC3)c3ccccc23)cc1,0,0.20318346,16083 -191023,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.2665732,11656 -191029,O=C(NCc1ccccc1F)c1ccc2ccccc2n1,0,0.25971594,12110 -191032,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.17512546,18172 -191038,CC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.24806489,12886 -191039,CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.18511851,17443 -191087,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1,0,0.26284656,11905 -191096,C=CCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.23939441,13484 -191097,COc1ccc(O)c(/C=N/N2CCCCC2)c1,0,0.27086997,11366 -191101,Cc1ccc(C(=O)O)cc1NC(=O)C1=CSCCO1,0,0.10225121,22838 -191111,Cc1ccc2c(c1)N(CCCC(=O)NCCCN1CCCCC1)C(=O)CO2,0,0.1272554,21572 -191144,CCS(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.23198132,14009 -191146,CSc1ccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1,0,0.28933322,10283 -191196,COc1ccc(C(CNC(=O)Cc2ccc(-c3ccccc3)cc2)N(C)C)cc1,1,0.64377934,1256 -191201,COc1ccccc1CN(C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.09037885,23319 -191204,O=C(Cc1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.31827703,8824 -191218,COc1ccc(-c2cn(-c3ccccc3)nc2CO)cc1,0,0.19578534,16639 -191236,Cc1ccc(C)c(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.052744363,24081 -191239,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.21805072,14962 -191242,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.15953596,19373 -191245,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,0,0.25521824,12378 -191249,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.11877066,22069 -191259,CCC1Oc2ccc(C)cc2N(CC(=O)N2CCOCC2)C1=O,0,0.09443218,23163 -191268,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccccc1,0,0.1738167,18278 -191272,COc1cc2c(cc1OC)C(c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)c1ccco1)CC2,0,0.33932057,7858 -191306,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1OC,0,0.18681797,17329 -191315,O=C(CS(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1,0,0.19034474,17052 -191320,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.24876542,12833 -191324,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1cccs1,0,0.07592175,23741 -191345,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccco2)c1,0,0.14998256,20059 -191349,Cc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.12071457,21962 -191387,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NC1CCCC1,0,0.16352886,19070 -191401,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.1458815,20331 -191407,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)c1,0,0.22880594,14221 -191408,Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.085968286,23480 -191423,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.24914132,12806 -191432,Cc1cccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)c1C,0,0.15845345,19468 -191440,O=C(CSc1ncccc1C(=O)O)Nc1ccc2c(c1)OCCO2,0,0.09551976,23115 -191444,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)CO2,0,0.13248144,21290 -191449,COc1ccc(NC(=O)N2CCCC(C(=O)Nc3ccccc3OC)C2)cc1,0,0.2721706,11302 -191460,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1,0,0.077615164,23694 -191480,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2F)CC1,0,0.27564758,11086 -191486,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c(C)c1,0,0.266366,11673 -191494,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.23051651,14106 -191498,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1,0,0.27728507,10990 -191508,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(Br)cc4)CC3)CC2=O)cc1,0,0.25854558,12180 -191513,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1,0,0.29557294,9958 -191521,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.2352599,13785 -191528,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NC1CCCCC1,0,0.1938396,16782 -191545,O=C(NC1CCCC1)C(c1cccnc1)N(Cc1ccccc1F)C(=O)c1csnn1,0,0.122588105,21873 -191547,COCCNC(=O)C(c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.134979,21117 -191562,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.4280585,4846 -191567,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1,0,0.116223365,22201 -191584,CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.5552896,2318 -191585,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.16700955,18823 -191595,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,0,0.2193721,14876 -191609,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1OC,0,0.13909917,20829 -191625,Cc1cc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.31740737,8868 -191635,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1C,0,0.16183695,19215 -191641,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.15188807,19929 -191652,O=C(NCCNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.22854258,14246 -191656,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.23737338,13633 -191670,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,0,0.2545437,12418 -191684,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,0,0.096933484,23053 -191689,[N-]=[N+]=NCC/C=C\C1NS(=O)(=O)OCC1O,0,0.390781,5984 -191706,Cc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.24215971,13295 -191710,COc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1OC,0,0.19589095,16634 -191719,COc1ccc(Nc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1OC,0,0.6170985,1537 -191727,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C)cc1,0,0.25720376,12244 -191750,NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1,0,0.39120626,5969 -191751,Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.3892077,6033 -191762,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1,0,0.18710174,17304 -191775,COc1ccc(N2CCCC2)c(NC(=O)COc2ccccc2Cl)c1,0,0.30131492,9658 -191779,Cn1c(CC(=O)NN)c(Sc2ccccc2)c2ccccc21,0,0.31754974,8859 -191783,Cc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1,0,0.21517117,15152 -191808,O=c1[nH]nc(-c2ccc(NCCCO)c([N+](=O)[O-])c2)c2ccccc12,0,0.27831236,10917 -191809,N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)cc(=O)[nH]c12,0,0.55465734,2330 -191814,CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C#N,0,0.1735913,18300 -191827,CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.17148422,18486 -191831,CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccoc1C,0,0.22020403,14808 -191850,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1,0,0.12455983,21744 -191855,Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C,0,0.17694102,18048 -191876,Cc1cccc(NC(=O)COC(=O)c2ccccn2)c1,0,0.1273485,21566 -191891,COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O,0,0.22519763,14460 -191897,Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc1,0,0.39815962,5748 -191898,CC(=O)Nc1cccc(C(=O)N/N=C/c2cccc(C)n2)c1,0,0.53088725,2685 -191910,Cc1cccc(NC(=O)CSc2cn[nH]n2)c1,0,0.19783139,16484 -191920,O=C(N/N=C/c1ccccn1)c1cc(Br)ccc1O,1,0.8341243,181 -191921,Cc1ccc(C)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.1528438,19855 -191948,Fc1ccc(F)c(CNc2ncnc3cc(Cl)ccc23)c1,0,0.57089984,2107 -191950,CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.40379688,5591 -191958,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1ccc(C(F)(F)F)cc1,0,0.10123633,22881 -191973,O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3o2)cc1,0,0.6164018,1545 -192006,COc1cccc(C(=O)NCCCNC(=O)c2ccccn2)c1,0,0.244832,13122 -192011,CC(NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.14410836,20465 -192019,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.18171373,17701 -192026,CC(=O)Nc1sc(NC(=O)c2ccco2)nc1-c1cccs1,0,0.40767288,5478 -192033,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.2056409,15868 -192042,Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.26941353,11455 -192054,CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1,0,0.08593043,23482 -192068,COc1ccc(S(=O)(=O)NC(C)C(=O)NCCN2CCOCC2)cc1Cl,0,0.12030042,21985 -192075,O=C(COC(=O)c1cccs1)Nc1ccccc1Cl,0,0.14486381,20411 -192086,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.3880917,6069 -192087,CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1,0,0.18090774,17769 -192092,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1,0,0.19558519,16650 -192115,O=C1CCCN1Cc1ccccc1,0,0.19900931,16384 -192137,COC(=O)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.2962699,9912 -192153,Fc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.5331954,2654 -192194,COc1ccc(CNC(=O)Cc2cccs2)cc1OC,0,0.25247636,12544 -192197,O=C1CN(c2ccc(F)cc2)C(=S)N1c1ccccc1,0,0.34798145,7501 -192206,O=C(O)c1ccccc1C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.12086325,21950 -192217,O=C(Nc1nnc(-c2ccccc2F)s1)c1ccccc1F,0,0.38654137,6124 -192229,O=C(O)CCNc1ccc(NCCC(=O)O)c2c1C(=O)c1ccccc1C2=O,0,0.71222866,720 -192230,O=C(O)c1ccc(C(=O)O)c(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.1408788,20716 -192258,Cc1ccc(NC(=O)c2sc(C)nc2C)c(C)c1,0,0.45463488,4170 -192261,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1,0,0.4027651,5624 -192263,CCOc1ccc(C(CC(=O)O)NC(=O)C(CC)c2ccccc2)cc1,0,0.16987467,18610 -192264,CCCc1ccc(O)c(N=Cc2c(O)ccc3ccccc23)c1,0,0.71336997,709 -192282,CC(C)CCNC(=O)CCc1nnc2n(CCCOC(C)C)c(=O)c3ccccc3n12,0,0.093467124,23196 -192290,O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Br)cc2)c2ccccc21,0,0.42435342,4944 -192304,O=C(O)c1cc2c(cn1)[nH]c1ccccc12,0,0.2469338,12958 -192329,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(Cl)c1,0,0.18724237,17292 -192332,OCC(O)/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.69319063,846 -192346,NC(=O)COc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.13128951,21347 -192351,COc1ccc(OC)c(/C=C2\SC(N3CCCC(C)C3)=NC2=O)c1,0,0.6585183,1122 -192374,COCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.40707225,5492 -192382,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.61582935,1552 -192390,Cc1ccc2nc(Nc3ccc(C)c(Cl)c3)c3nncn3c2c1,0,0.53716,2587 -192401,CCOc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.22195274,14688 -192422,Cc1cc([N+](=O)[O-])ccc1Nc1nc2ccccc2n2cnnc12,0,0.4696053,3825 -192431,NC1=NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1,0,0.68581414,909 -192432,O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Cl,0,0.40823025,5449 -192447,COc1ccc(C(=O)Nc2ccc(-c3n[nH]c(=S)o3)cc2)cc1,0,0.33408803,8102 -192448,COCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.4779996,3659 -192457,Cn1c(O)c(/C=C2\C=Nc3ccc(Br)cc32)c(=O)n(C)c1=O,0,0.3059668,9403 -192459,Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl,0,0.46652177,3893 -192463,COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3OC)no2)cc1,0,0.52059644,2863 -192475,COc1cc(CCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.32978314,8263 -192488,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Br)cc3)ccc21,0,0.36190763,6971 -192508,O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1O,0,0.5276516,2744 -192524,Cc1cc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1Br,0,0.26242623,11938 -192536,NC(=O)c1cccc2c1-c1ccccc1/C2=N/NC(N)=S,0,0.42202607,5018 -192543,COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.6548479,1154 -192566,Cc1ccc(NC(=O)/C=C2\NC(=O)CS2)cc1,0,0.40801004,5459 -192571,COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Br)c1O,0,0.7978125,292 -192578,O=C(Cn1ccccc1=O)NCc1ccc(F)cc1,0,0.13950074,20804 -192580,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.16249105,19152 -192582,CCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.5060061,3118 -192590,CCC1CCCCN1C(=O)CSc1nc(N)cc(=O)[nH]1,0,0.05438687,24065 -192597,Fc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,0,0.4822264,3581 -192600,COc1cc(S(=O)(=O)N2CC(=O)Nc3ccccc32)ccc1NC(C)=O,0,0.37215474,6600 -192601,Cc1ccc(Oc2ccc(S(=O)(=O)NCC(C)(C)N3CCOCC3)cc2)cc1,0,0.3282404,8324 -192612,CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1,0,0.36771476,6755 -192613,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Cl)c1O,0,0.8748502,100 -192623,COc1ccc(NC(=O)c2cccc3cccnc23)cc1S(N)(=O)=O,0,0.43383262,4691 -192636,Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3ccccc3O)cc2)c1,1,0.6997266,806 -192676,NS(=O)(=O)c1ccc(CNc2ncnc3sccc23)cc1,0,0.37317446,6544 -192719,Oc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1,0,0.5104133,3034 -192732,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,0,0.46673366,3889 -192752,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1F,0,0.29746342,9859 -192753,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.54430705,2487 -192786,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(N)(=O)=O,0,0.12789124,21531 -192811,CC(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.26316825,11884 -192828,O=C(O)c1ccc(N=Nc2c(-c3ccccc3)[nH]oc2=O)cc1,0,0.3406166,7800 -192830,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.25407523,12446 -192833,O=c1[nH]cc(S(=O)(=O)NCc2ccccc2)c(=O)[nH]1,0,0.20090263,16243 -192856,CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(C)c(Cl)cc23)CC1,0,0.32221836,8628 -192873,CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.27837378,10911 -192876,N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.43125916,4758 -192892,Cc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.6819208,934 -192898,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O,0,0.8160287,233 -192905,C/C(=N\Nc1nncc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7011817,791 -192929,CC(=O)N(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.41676795,5167 -192933,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1,0,0.5767113,2033 -192948,Cc1cc(C)cc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1,0,0.14828017,20180 -192953,O=c1[nH]cnc2cc(-c3ccc(Br)cc3)sc12,0,0.5925743,1840 -192964,CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.4347568,4671 -192986,CSc1nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2s1,0,0.47354215,3744 -192990,COc1ccc(C(C)=O)cc1CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.20650357,15799 -192993,COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.1822201,17659 -193013,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.23848745,13551 -193016,O=C(NCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,0,0.2294597,14186 -193065,Cc1cc(=O)oc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc12,0,0.4007006,5686 -193067,NC(=O)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.2247001,14503 -193071,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.211551,15387 -193072,CC(=O)Nc1ncc(N=Nc2cccc(C(F)(F)F)c2)s1,0,0.4319782,4733 -193116,COc1ccc(Cl)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.5390838,2559 -193122,COC(=O)c1ccccc1NC(=O)CNCCc1ccc(OC)c(OC)c1,0,0.24888454,12826 -193134,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2)N1,0,0.44645864,4366 -193148,NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1,0,0.0986375,22984 -193151,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1,0,0.44822395,4324 -193177,Cc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C,0,0.22493768,14476 -193198,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1OC(F)F,0,0.8632272,123 -193202,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc[nH]c1=O,0,0.21301848,15292 -193218,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.15182456,19933 -193223,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.4109067,5367 -193229,COC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,0,0.07953624,23643 -193238,Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccccc2)n1,0,0.14049491,20739 -193245,CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.18780687,17250 -193250,Clc1ccc2c(NCc3ccccc3)ccnc2c1,0,0.63354915,1348 -193262,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccc1,0,0.41779768,5139 -193279,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1,0,0.101929255,22845 -193300,CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCCC4=O)c3)cc2)CC1,0,0.42653844,4888 -193309,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1Br)CC3,0,0.32659444,8398 -193357,CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.22516704,14463 -193359,COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.1516697,19942 -193363,CC(C)Cn1c(N)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.32056108,8713 -193364,CCOc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1,1,0.72648567,629 -193365,CCOc1ccccc1NC(=O)c1ccc2nc[nH]c2c1,0,0.52589864,2779 -193376,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O,0,0.67186016,1026 -193377,CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.14448546,20441 -193378,O=C(Nc1nc2ccccc2[nH]1)c1cccc(Br)c1,0,0.6370088,1320 -193380,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(C(F)(F)F)cc1)CC3,0,0.2616153,11988 -193387,Cc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)[nH]c(=O)c12,1,0.5373366,2584 -193403,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.18560575,17408 -193411,Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.5943889,1812 -193420,CN(C)c1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1,0,0.36076126,7020 -193423,Cc1cc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)ccc1Br,0,0.5777947,2021 -193432,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.11469754,22276 -193434,O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)c(C(=O)O)c1,0,0.08205155,23585 -193445,CCOc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.19602926,16621 -193450,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)n1,0,0.10978945,22503 -193457,N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)sc2c(O)cc(=O)[nH]c12,0,0.62035775,1494 -193475,Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.18168628,17704 -193490,N#Cc1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)sc2c(O)cc(=O)[nH]c12,1,0.7353996,577 -193509,CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.18343326,17553 -193538,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2F)cc1,0,0.18021819,17827 -193543,COc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1OC,0,0.36046508,7030 -193544,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl,0,0.15485196,19705 -193546,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)o1,0,0.32358155,8565 -193547,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1,0,0.4535829,4193 -193551,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1cccs1,0,0.094398655,23164 -193558,Cc1ccc(C(=O)C2CCN(CC(=O)NC3CCCC3)CC2)cc1,0,0.13058741,21381 -193561,Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccn1,0,0.16167043,19225 -193568,CCc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.31315842,9072 -193577,Cc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CC2)s1,0,0.12838894,21503 -193582,CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)s1,0,0.17006315,18587 -193590,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1,0,0.32661673,8397 -193606,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0,0.28751314,10385 -193608,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0,0.09193835,23260 -193612,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0.3639981,6892 -193614,CCCN[C@H]1CCc2nc(N)sc2C1,0,0.19180728,16952 -193639,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1,0,0.113201596,22362 -193642,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.12757333,21554 -193651,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.10831811,22570 -193711,CCN1C(=NCCc2ccccn2)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.16926184,18661 -193764,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.05031378,24088 -193771,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccn4)CC(=O)N23)o1,0,0.24392909,13177 -193778,CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O,0,0.1329191,21253 -193779,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.050923336,24087 -193786,CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.56118643,2240 -193792,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1cccc(F)c1,0,0.13417895,21187 -193805,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(F)cc1,0,0.14836377,20173 -193811,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccc(F)cc2)=NO1,0,0.54373926,2494 -193882,CC(C)(C)[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.25142938,12622 -193884,O=S1(=O)CCOCCCN1Cc1ccccc1F,0,0.1369717,20976 -193892,[N-]=[N+]=NCCN1CCC(O)CCC1=O,0,0.16927424,18658 -193909,CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.6448615,1241 -193945,CCc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1ccccc1C,0,0.19694132,16560 -193957,Cc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1,0,0.067532666,23922 -193963,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.1629405,19116 -193967,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.07842001,23673 -193968,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc(F)cc1,0,0.22406416,14553 -193969,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.13148002,21332 -193974,Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1,0,0.72085255,656 -193977,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(N)=O)cc1,0,0.46322048,3985 -193982,CC1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.09519069,23128 -194001,CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1,0,0.28130957,10747 -194003,CC(CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1cncn1,0,0.14225188,20589 -194012,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2C)c(C)c1NS(C)(=O)=O,0,0.22954881,14176 -194014,O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.18697849,17314 -194017,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)cc1,0,0.2319237,14015 -194026,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.184507,17491 -194041,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O,0,0.09732254,23035 -194042,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1,0,0.28341416,10604 -194053,O=C(NCCc1ccccn1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.17670895,18061 -194069,CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.09710133,23046 -194075,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.088590905,23377 -194085,COc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1,0,0.5057958,3123 -194108,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1,0,0.0589767,24025 -194120,COc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(OC)c1,0,0.30688408,9352 -194127,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CC(C)CC(C)C1)C(=O)CO2,0,0.1124214,22390 -194128,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.33740625,7945 -194131,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2,0,0.8551736,138 -194133,Cc1ccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)cc1,0,0.25191027,12581 -194151,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.16967452,18629 -194152,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1C,0,0.13942929,20809 -194161,CC1CCN(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.10348657,22794 -194170,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(N(CC)CC)cc4C)c3C2=O)CC1,0,0.25449145,12421 -194192,COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.40309343,5612 -194201,O=C1CC[C@H](O)CCN1[C@H](CSc1ccccc1)Cc1ccccc1,0,0.23723125,13642 -194206,N#CCCN1CCC(NC(=O)OCc2ccccc2)CCC1=O,0,0.08573841,23489 -194209,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccccc1F)O3,0,0.13184927,21315 -194215,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.15156305,19953 -194219,O=C(CCn1c(=O)sc2ccccc21)NC1CCCCC1,0,0.116339594,22187 -194224,CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)NCc3ccc(F)cc3)ccc21,0,0.16401136,19031 -194252,CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.18545157,17418 -194260,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCCC3)ccc21,0,0.129376,21452 -194275,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc21,0,0.12081101,21955 -194283,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.23635922,13698 -194291,CC1CCC(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.14907095,20124 -194296,COc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.34781063,7506 -194297,COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3459157,7591 -194302,COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2685251,11521 -194344,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1,0,0.28859898,10326 -194352,CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.27353063,11218 -194362,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.12422423,21767 -194372,CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.20382646,16028 -194381,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.4044805,5573 -194385,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.27099168,11362 -194390,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1,0,0.122436605,21884 -194402,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1,0,0.28588715,10456 -194408,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC,0,0.17623451,18089 -194411,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.14294313,20542 -194413,O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(C(=O)O)cc1,0,0.07828222,23676 -194423,O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.36518407,6841 -194447,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1,0,0.24977285,12749 -194449,CCCCN(CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1)Cc1ccccc1,0,0.2761476,11057 -194451,CCn1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.24631052,13009 -194456,CCOC(=O)N1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.18151549,17723 -194473,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccccc1Cl,0,0.22241123,14659 -194491,COc1ccc(C2N(C(=O)C(F)(F)F)C(C)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3323815,8154 -194497,COC(=O)C1(C(F)(F)F)C2C=CC(C2)N1S(=O)(=O)c1ccc(C)cc1,0,0.23356667,13902 -194512,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.13919902,20823 -194518,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)c1,0,0.09238836,23238 -194524,CCN1CCN(C(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)CC1,0,0.18174453,17697 -194527,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.12480269,21725 -194532,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1,0,0.18121761,17746 -194546,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3=O)CC1,0,0.3174964,8863 -194572,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1,0,0.22238088,14661 -194576,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCOCC2)cc1C,0,0.30980524,9207 -194578,COc1ccc(NC(=O)c2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)c(OC)c1,0,0.16794059,18755 -194591,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O,0,0.4222037,5014 -194599,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccccc1,0,0.20530947,15892 -194601,CCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(Cl)c1,0,0.14098112,20703 -194603,Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.29910266,9768 -194607,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1,0,0.14146669,20660 -194621,CCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.37520102,6461 -194632,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1C,0,0.5619791,2231 -194658,O=C(COc1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.17887354,17913 -194683,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.3647771,6860 -194695,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3=O)CC1,0,0.4519656,4239 -194709,CCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OCC,0,0.06934848,23878 -194733,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1,0,0.16553307,18935 -194738,Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.26192042,11965 -194745,Cc1ccn2c(=O)c(C(=O)NCCCN3CCCCC3C)c(O)nc2c1,0,0.38387415,6201 -194751,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.19760947,16508 -194774,COc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c(OC)c1,0,0.25798878,12207 -194784,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)c(OC)cc21,0,0.4620162,4008 -194787,Cc1cccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1C,0,0.37512225,6466 -194791,CCOc1ccccc1NC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.33703852,7964 -194798,O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCC2,0,0.35592973,7199 -194816,Cc1onc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-],0,0.41954297,5091 -194827,O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.27973044,10844 -194831,Cc1ccc(C(=O)NCc2ccccn2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.173698,18293 -194888,CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.17128086,18497 -194891,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4OC)n[nH]3)CC2)cc1,0,0.3551611,7227 -194899,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.3056001,9424 -194902,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.09254028,23230 -194905,COc1ccc(N2CCN(CCNC(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1,0,0.30350396,9530 -194907,Cc1ccc(C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.15292099,19846 -194919,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,0,0.14611922,20319 -194925,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c(OC)c1,0,0.4260584,4905 -194949,Cc1cccc(C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.11288433,22375 -194951,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.20432413,15986 -194955,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc21,0,0.17631382,18083 -194963,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.07502416,23757 -195011,CCCCN(CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.09213675,23252 -195014,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.09457472,23156 -195037,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)C1C,0,0.14415607,20457 -195043,O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.119738236,22021 -195056,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1,0,0.15934002,19391 -195062,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(C)c1,0,0.14288364,20546 -195071,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)cc1,0,0.26620218,11686 -195099,Cc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1C,0,0.30208606,9611 -195100,CN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.063812986,23972 -195104,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccccc4OC)ccc3c2=O)c(OC)c1,0,0.35970336,7057 -195107,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1F,0,0.2707519,11368 -195118,COc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.25145975,12620 -195136,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)c(OC)c1,0,0.14682171,20269 -195137,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.15006311,20049 -195151,CCOc1ccccc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.17528376,18161 -195169,CCCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.42171526,5028 -195172,CCC(C)NC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C,0,0.15799655,19501 -195180,CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C,0,0.24073423,13390 -195183,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.08793243,23402 -195198,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(OC)c1,0,0.19816402,16456 -195239,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)CC1,0,0.14803371,20195 -195243,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)CC1,0,0.15868612,19449 -195245,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3c2=O)cc1OC,0,0.13893016,20843 -195262,Cc1ccc2c(c1)N(C(C)C(=O)N1CCC3(CC1)OCCO3)C(=O)CO2,0,0.19056918,17036 -195265,COc1ccccc1NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12,0,0.22628704,14391 -195269,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12,0,0.115375556,22237 -195281,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl,0,0.1679333,18756 -195282,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1Cl,0,0.17947812,17874 -195284,COc1ccc(-n2nc(C(=O)NCC(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1OC,0,0.19285305,16864 -195285,O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.10466177,22750 -195288,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)c(OC)c1,0,0.19843328,16431 -195303,CCC(C)C1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O,0,0.23220032,13990 -195308,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCc2ccccc2C1,0,0.54543406,2465 -195314,Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.18684244,17327 -195321,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)CC1,0,0.16913837,18670 -195327,Cc1sc2ncn(CC(=O)NCCCN3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.17063466,18543 -195342,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.1931824,16833 -195358,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.22434825,14523 -195375,O=C(Nc1cc(Br)ccc1O)c1cc(-c2cccs2)on1,0,0.5512208,2381 -195386,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.14305107,20536 -195389,CCN(CC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.22213377,14676 -195398,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.17855698,17935 -195401,Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.20549263,15876 -195417,CC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.42139587,5039 -195430,O=C(Nc1cccc(O)c1)c1cc(-c2cccs2)on1,0,0.47532502,3717 -195432,O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.5755355,2046 -195436,COc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)cc1Cl,0,0.32334808,8582 -195449,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)ccc3c2=O)cc1,0,0.3070012,9345 -195456,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.1146918,22278 -195459,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CC(C)CC(C)C3)c2c1=O,0,0.15190572,19928 -195465,Cc1cc(C(=O)N/N=C/c2ccncc2)n[nH]1,0,0.3314254,8193 -195478,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1-c1ccccc1,0,0.6385865,1299 -195488,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccco2)c1-c1ccccc1,0,0.4959918,3305 -195500,Cc1c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nnn1-c1nonc1N,1,0.7369009,567 -195501,COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1O,0,0.5489777,2415 -195504,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccco1,0,0.1671719,18811 -195524,O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.6791375,957 -195557,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(Cl)c1,0,0.09322564,23207 -195583,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.24030921,13422 -195587,CC(=O)N1c2ccc(S(=O)(=O)N3c4ccccc4CC3C)cc2CC1C,0,0.6610158,1104 -195594,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C,0,0.23581736,13741 -195608,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCCCC1,0,0.30982068,9206 -195631,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc21,0,0.17061603,18546 -195635,COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1,0,0.25349087,12486 -195651,O=C(NCc1ccccc1Cl)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14405905,20468 -195670,O=C(NCc1ccc(F)cc1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10630147,22673 -195687,CCOc1ccccc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1,0,0.35793313,7126 -195700,COc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OC,0,0.18048675,17808 -195702,CCOc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1,0,0.29832262,9808 -195704,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccccc1,0,0.29552364,9959 -195715,COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.9468868,22 -195716,CCOCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21,1,0.8950952,66 -195718,CN(C)Cc1c(C(=O)N/N=C/C2CC=CCC2)nnn1-c1nonc1N,0,0.3382614,7910 -195721,O=C1N=C(N2C=CC(=C3C=CNC=C3)C=C2)/C(=C/N=NC(=O)c2ccccc2)S1,0,0.48509595,3522 -195723,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.3259873,8432 -195724,CCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.62346387,1458 -195734,O=C(CNCc1ccccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.29360405,10062 -195735,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC(C)c1ccccc1,0,0.25602996,12336 -195738,COc1ccc2cc(CCNS(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1,0,0.42285344,4996 -195745,COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.14542499,20369 -195762,CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N,0,0.65244913,1172 -195764,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.9227673,40 -195774,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.39451066,5864 -195776,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.27603742,11062 -195777,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2C)c1,0,0.3536001,7291 -195778,Cc1cc(F)ccc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O,0,0.40175894,5646 -195779,COc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)cc1,0,0.3254903,8456 -195781,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)n2[nH]1,0,0.29304686,10095 -195817,CCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21,0,0.7009664,793 -195822,Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3ccc(F)cc3)cc21,0,0.17246756,18397 -195847,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.4012731,5662 -195867,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)CC1,0,0.3902132,6002 -195880,CCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12,0,0.39998826,5704 -195887,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.26332626,11873 -195897,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3)cc21,0,0.363011,6928 -195910,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)n1,0,0.17584382,18117 -195913,COc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c(OC)c1,0,0.28354335,10594 -195914,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)cc1,0,0.29928204,9757 -195919,O=C(O)CCCn1cc(NC(=O)COc2ccc(F)cc2)cn1,0,0.09582863,23101 -195920,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1CN1CCCC1,0,0.40167743,5649 -195921,O=C(NS(=O)(=O)Oc1ccccc1F)OC[C@@H]1CCCN2CCCCC12,0,0.17799857,17976 -195926,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.18570691,17401 -195931,COc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,0,0.49184862,3382 -195949,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc(F)cc1F,0,0.12763095,21553 -195959,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1F,0,0.09757339,23024 -195963,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Br)cc2Br)cc1NN1CCCCC1,0,0.30570215,9418 -195977,Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3cccc(Cl)c3)cc21,0,0.29653528,9903 -195978,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2)n(C)c(=O)n3C)CC1,0,0.20946966,15561 -195988,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4Cl)CC3)nc21,0,0.29996848,9720 -195993,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c(OC)c1,0,0.27290925,11261 -196008,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.48484972,3528 -196014,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21,0,0.17163056,18469 -196031,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)cc3)c2cc1OC,0,0.12501773,21717 -196033,CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.16191079,19202 -196037,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(F)c1,0,0.10943755,22525 -196045,CC12CC(NC(=O)N1c1cccc(C(=O)NCc3ccccn3)c1)c1ccccc1O2,0,0.23370627,13892 -196051,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NC1CCCC1,0,0.08502855,23505 -196067,COc1cc(C(C)=O)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24861416,12850 -196087,O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Sc2ccccc21)NCCCN1CCOCC1,1,0.47910416,3634 -196114,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.12769528,21546 -196125,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1C(F)(F)F,0,0.12752402,21558 -196130,COCc1c(C(=O)N/N=C\c2ccccn2)nnn1-c1nonc1N,0,0.58500874,1924 -196135,Cc1cccc(N(C)S(=O)(=O)c2c(C)noc2C)c1,0,0.3434919,7687 -196136,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.24049103,13411 -196138,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCOCC4)cc3N(C)C2=O)c1,0,0.6050552,1680 -196147,O=C(CSc1nncc2ccccc12)Nc1cccc(O)c1,0,0.2365717,13687 -196149,COc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CC(C)OC(C)C1,0,0.2686501,11513 -196151,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1,0,0.18823886,17220 -196159,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCC(C)CC3)ccc2c1=O,0,0.27132443,11344 -196174,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)CC2)cc1,0,0.2232256,14606 -196186,CC(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CCCCC1,0,0.092472345,23234 -196191,COc1ccc(OC)c(NC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(Cl)c2C)c1,0,0.37682572,6411 -196201,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.30267525,9576 -196210,COc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.2755902,11090 -196238,O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O)NCc1ccc(F)cc1,0,0.107431,22620 -196241,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1OC,0,0.14753637,20229 -196255,Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.18913747,17155 -196260,CC1CCC(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.11484966,22265 -196267,Cc1cc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)ccc1Cl,0,0.13812439,20899 -196273,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1,0,0.32396054,8544 -196278,CCOc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1,0,0.0867294,23445 -196281,CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.70179933,785 -196297,O=C1Cc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc3c2N1CCC3,0,0.3295322,8273 -196299,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1,0,0.45561823,4145 -196301,CN(C)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.32528114,8469 -196307,COc1cccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)c1,0,0.1625264,19149 -196309,COc1ccc(CNC(=O)CCC2N=C3c4ccccc4N=C(SCC(=O)NCC4CCCO4)N3C2=O)cc1,0,0.12299005,21842 -196318,CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccccn3)c(=O)c2cc1OCC,0,0.2041451,16003 -196321,CCOCCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.15671372,19570 -196329,Cc1cc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3n[nH]c(C)c3c2=N)ccc1Cl,0,0.22586086,14426 -196347,COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)c2cccnc12,0,0.62858635,1406 -196348,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.21087319,15434 -196349,CCn1ncc(Br)c1C(=O)Nc1ccc(-c2ccno2)cc1,0,0.45326015,4206 -196364,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(OC)c(OC)c2)S3)CC1,0,0.526146,2775 -196372,O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccccc1Br,0,0.6451671,1237 -196384,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC,0,0.52681154,2756 -196400,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1ccc(F)cc1,0,0.41854805,5123 -196407,Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C(N)=O)CC5)CC4)nnc(C)c3c2C)cc1,0,0.30272925,9572 -196409,CCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.20030881,16285 -196435,COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c(OC)c1,0,0.2717551,11321 -196440,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.1928991,16856 -196443,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.26361978,11852 -196448,O=C(NCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1895075,17113 -196456,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.0939571,23180 -196458,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cc(Br)cnc3N)CC2)cc1,0,0.22949187,14182 -196460,O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)C1,0,0.17049015,18553 -196477,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.29781902,9836 -196481,Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.29021886,10242 -196486,CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.18549386,17416 -196501,CCC(C(=O)Nc1cc(F)ccc1F)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.26534468,11747 -196503,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4C)nc(C)c3c2C)cc1,0,0.20049036,16268 -196517,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(Cl)cc3)sc2n1,0,0.6132137,1578 -196533,COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.43086234,4772 -196534,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc21,0,0.1356339,21076 -196557,CC(C)N(CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1,0,0.15965775,19365 -196560,O=C(NCCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.39281335,5917 -196568,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Br)cc1,0,0.3570788,7159 -196579,COc1ccccc1CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1,0,0.30751285,9321 -196585,Cc1nn(C(C)C(=O)Nc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.20845115,15632 -196587,COc1ccc(OC)c(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.12734108,21568 -196616,CC1CN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2O1,0,0.5641869,2199 -196617,O=C(CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccccc1F,0,0.17641969,18076 -196618,Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCN4CCOCC4)cc3)Sc3ccccc32)c1,1,0.8186134,230 -196627,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c(OC)c1,0,0.14097996,20704 -196633,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1,0,0.20288856,16109 -196645,Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.22040975,14794 -196647,COc1ccccc1CNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.114297576,22298 -196655,Cc1ccccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.18777455,17252 -196666,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC(C)c3ccccc3)o2)c1,0,0.20837112,15640 -196680,O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.12885517,21484 -196695,O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1,0,0.24087858,13382 -196716,Cc1nn(C(C)C(=O)NC2CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.19945551,16353 -196730,O=C(NC1CC1)c1ccc(CSCc2ccccc2Cl)o1,0,0.18791942,17244 -196731,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccccc3)C2)C1,0,0.15527757,19677 -196737,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.17710267,18042 -196757,CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)CC1,0,0.20400602,16014 -196794,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1F,0,0.3898147,6014 -196803,Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1,0,0.37059894,6663 -196811,Cc1nc2nc(SCC(=O)NCCCN3CCCCCC3)nn2c(C)c1Cc1ccccc1Cl,0,0.23665828,13685 -196812,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(C(C)C)ccc3n2)cc1,0,0.5247378,2804 -196816,CC1CCCCC1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13454472,21153 -196834,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)C1,0,0.22858264,14242 -196838,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCCC1,0,0.07980556,23635 -196872,O=C(CCCCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.11152329,22437 -196887,COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)cc1,0,0.2058906,15850 -196906,Cc1cc(Br)ccc1OCC(=O)NC1CCCC1,0,0.1499461,20062 -196908,Cc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)cc(C)c1Br,0,0.28155798,10732 -196920,O=C(Nc1ccccc1F)c1ccc2snnc2c1,0,0.24634469,13007 -196941,COCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.14511822,20390 -196954,Cc1ccc(CNC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1,0,0.4083262,5445 -196956,Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1Cl,0,0.27375767,11203 -196962,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O,0,0.28531876,10486 -196974,COc1ccc(OC)c(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.27487373,11129 -196976,COc1cccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1,0,0.21432818,15207 -196986,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C,0,0.6476202,1220 -196989,CC1CCN(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.09777799,23018 -196991,CCCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.12470725,21733 -196995,COCCCNC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.1313676,21343 -197013,Cc1ccc(-n2nc3c(c2NC(=O)C2CCCC2)CS(=O)(=O)C3)cc1,0,0.22947697,14184 -197023,COc1ccc(OC)c(S(=O)(=O)NCCCN2CCCC2=O)c1,0,0.1807551,17787 -197031,CC(C)N(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.19445698,16735 -197041,CCOc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OCC,0,0.13993226,20775 -197047,COc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c(OC)c1,0,0.094693765,23150 -197053,CCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.10546202,22707 -197057,CN(Cc1ccccc1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.09379825,23187 -197072,COc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)cc1,0,0.22778769,14300 -197084,O=C(CCN1CCOCC1)Nc1cc(C(=O)Nc2ccccc2F)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.12942979,21445 -197089,Cc1cccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)c1C,0,0.25695798,12265 -197107,O=C(Nc1cccc(Cl)c1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.28401095,10571 -197109,COc1ccc2cc(C(=O)CS(=O)(=O)c3ccccc3)c(=O)oc2c1,0,0.29227513,10128 -197126,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CS(=O)(=O)C2,0,0.20682393,15775 -197130,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc1,0,0.30996972,9197 -197135,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C,0,0.35862142,7099 -197137,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)CCN3CCOCC3)c2)cc1,0,0.1374757,20945 -197141,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C1CCCC1,0,0.14120208,20686 -197146,CCc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2nc1CC,0,0.5859545,1919 -197157,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2C)cc1,0,0.29308516,10091 -197184,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1,0,0.24823432,12871 -197186,CCc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.13973491,20790 -197187,Cc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.22736865,14331 -197193,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.1410148,20701 -197197,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.35385355,7280 -197203,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,0,0.14870174,20153 -197217,CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2OC)cc1,0,0.27069056,11372 -197225,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.13837261,20883 -197231,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1Br,0,0.2544789,12423 -197237,CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,0,0.11987911,22009 -197240,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(F)c1,0,0.1064996,22664 -197267,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,0,0.20475127,15944 -197277,COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.1877072,17261 -197285,Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2C)c1,0,0.18687834,17322 -197289,COc1cc(OC)cc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1,0,0.1917896,16954 -197292,Cc1nc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)cs1,0,0.35992798,7053 -197295,Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccnc3)ccc2C)cc1,0,0.2989668,9777 -197308,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12,1,0.984562,1 -197312,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)cc1,0,0.19157228,16974 -197316,CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.15648828,19586 -197335,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.14369327,20497 -197340,CC(C)NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.15553555,19657 -197348,CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.3407993,7788 -197353,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.21863991,14928 -197354,O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NCC1CCCO1,0,0.1327789,21271 -197366,O=C(NC(=S)Nc1ccccc1Br)C1CC1,0,0.43914416,4562 -197393,O=C(c1ccc2nccnc2c1)N1CCN(c2ccccc2)CC1,0,0.22146131,14718 -197397,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22855523,14243 -197401,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.12975782,21433 -197404,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2,0,0.15568042,19645 -197410,O=Cc1ccc(C(=O)O)cc1,0,0.26325423,11879 -197451,CC(O)CC(C)O,0,0.30240187,9590 -197454,Cc1ccc(N)cc1N,0,0.31262842,9091 -197463,C=CCc1cc(OC)c2c(c1)OCO2,0,0.27637798,11046 -197468,N#CC(Br)Br,0,0.3451078,7622 -197477,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.18803795,17241 -197485,C[C@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.48556796,3508 -197498,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C,0,0.3515743,7362 -197507,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.3525617,7327 -197516,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)cc1,0,0.43106538,4766 -197517,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.41273808,5293 -197522,C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.14980201,20079 -197532,COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c(OC)c1C,0,0.26250866,11929 -197539,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCCN2CCOCC2)cc1C,0,0.20561978,15870 -197543,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1C,0,0.34061843,7799 -197554,COc1cccc(CN(C)C(=O)CC2C(=O)NCCN2C2Cc3ccccc3C2)c1,0,0.23134623,14054 -197558,COc1ccccc1CN1CC(C(=O)NCc2cc(F)ccc2C)CCC1=O,0,0.15333834,19820 -197560,CSc1ccccc1OCc1cc(C(=O)NCc2ccc(C)s2)no1,0,0.30057788,9690 -197561,CCc1ccc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)nc1,0,0.21056737,15453 -197563,CSc1ccc(C(=O)C2CCCN(C(=O)c3nonc3C)C2)cc1,0,0.26363516,11850 -197583,CSCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.17291322,18363 -197584,CC(=O)c1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1,0,0.22440055,14518 -197588,COCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.11180539,22418 -197599,CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.5060632,3117 -197603,O=C(NCc1ccc(F)c(F)c1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.086842105,23441 -197604,O=C(NCc1ccccc1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.12316921,21828 -197612,O=C(Cn1cccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.09497804,23139 -197644,Cc1cc(C)cc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.19736113,16533 -197650,Cc1ccc(NC2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1C,0,0.33050618,8236 -197657,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.31881794,8797 -197679,Cc1cnc(NC(=O)COc2ccc3c(c2)CCC3)s1,0,0.24242324,13276 -197710,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccccc1,0,0.38113314,6286 -197723,Cc1ccc(OCc2cc(C(=O)N3CCNC(=O)C3Cc3ccccc3)no2)cc1C,0,0.39611858,5801 -197730,O=C(NCCCN1CCOCC1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.4299443,4797 -197737,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)nn1C,0,0.3188873,8791 -197747,Cc1ccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)cc1C,0,0.5314859,2678 -197761,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1F,0,0.20027912,16290 -197763,Cc1ccc(NC2CCCN(C(=O)c3ccc(F)cc3)C2)cc1C,0,0.29768965,9848 -197766,CCN1CCN(C(=O)CCc2nnc(CCc3ccccc3OC)o2)[C@@H](C)C1=O,0,0.12437949,21755 -197767,CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.12429002,21761 -197783,CCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C,0,0.2445271,13140 -197798,COCCOC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.05920753,24022 -197799,COc1ccc(Cc2nc3ccc(C(=O)N(C)Cc4nccs4)cc3o2)cc1OC,0,0.5447558,2478 -197801,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1,0,0.1373654,20952 -197802,COc1cccc(-c2cccc(NC(=O)C3CCN(C4CCOCC4)CC3)c2)c1,0,0.285406,10480 -197821,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.103389986,22798 -197827,O=C(NCCCc1ccccc1)c1cc(COc2c(F)cccc2F)on1,0,0.48189875,3589 -197847,Cc1noc(C)c1CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.06534647,23951 -197849,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c(C)n1,0,0.40079966,5683 -197867,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2F)CC1,0,0.46388772,3968 -197872,CC1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1,0,0.10057445,22910 -197885,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.12981959,21428 -197906,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.27974573,10842 -197909,Cc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.19535412,16673 -197931,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.39932913,5716 -197945,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccccc4)C(=O)N23)c1,0,0.07418177,23776 -197953,COc1cccc2c1cc1c(=O)n(CC(=O)NC3CCCCC3)nc(C)n12,0,0.21543764,15123 -197958,CCCN1CCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.18158287,17717 -197965,CCOC(=O)C1CCCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)C1,0,0.16256686,19144 -197970,Cc1ccc(CNC(=O)c2cc3c(s2)CS(=O)(=O)C3)cc1,0,0.26276383,11913 -197972,Cc1cc(C)c2nc(N3CCCC(C(=O)NC4CCCC4)C3)sc2c1,0,0.30328253,9549 -197979,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sccc3n12,0,0.12683226,21603 -197982,O=C(NCc1ccc(F)cc1)c1cc2c(s1)CS(=O)(=O)C2,0,0.20875333,15610 -197986,COCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCOC,0,0.108716264,22556 -197997,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCC1=NNC(=O)CC1,0,0.21984811,14844 -198048,CN(C(=O)c1cc(COc2ccc(F)c(F)c2)on1)C1CCOC1,0,0.23212214,13996 -198050,COc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.13607623,21042 -198058,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2cnccn2)cc1C,0,0.26435295,11806 -198066,O=C(NCCc1nccs1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.12647003,21627 -198073,COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.07011951,23856 -198077,COc1ccc(OCc2cc(C(=O)NC(C)c3csc(C)n3)no2)c(Cl)c1,0,0.43534926,4655 -198086,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)CCn3cccn3)cc2)CC1,0,0.16494477,18973 -198093,Cc1ccc2oc(C(=O)N3CCC(N4CCSCC4)CC3)c(C)c2c1,0,0.32355854,8568 -198099,COCc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)s1,0,0.18963964,17099 -198106,CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)s1,0,0.21185443,15367 -198112,C=CCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.16805732,18745 -198117,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c(F)c1,0,0.10725813,22624 -198150,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.17153692,18478 -198151,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11662525,22175 -198156,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2)CC1,0,0.2357812,13748 -198169,Cc1nnsc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.29481766,9999 -198172,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NC2CCCC2)c1,0,0.095696,23107 -198180,COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)N2CCOCC2)cc1,0,0.19912189,16380 -198182,N/C(=N\OC(=O)CC1CCCCC1)c1ccc(Cl)cc1,0,0.27065903,11375 -198188,O=C(NCCc1cccnc1)c1cc(COc2ccc(F)cc2F)on1,0,0.42238957,5010 -198189,Cc1ccnn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.126914,21598 -198199,CCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1,0,0.4768312,3689 -198220,CN(CCc1ccccc1)C1CCCN(C(=O)Cn2cccn2)C1,0,0.20925054,15571 -198221,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCc2ccccc2C1,0,0.3497175,7429 -198250,CCc1csc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)n1,0,0.14247626,20576 -198251,O=C(NCCOc1ccccc1F)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08780401,23406 -198265,CN(Cc1nccs1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.2262052,14400 -198281,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.13905548,20835 -198282,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3COC)cc2)CC1,0,0.16352096,19074 -198290,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cn4cccc(C)c4n3)C2)CC1,0,0.26726925,11605 -198294,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1,0,0.20996258,15511 -198296,CC(C)Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.08563982,23491 -198301,Cc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)n[nH]3)no2)cc1C,0,0.46319517,3986 -198317,COc1cc(C(=O)NCCCC2CCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.13884196,20850 -198330,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)c2cccnc2)C1,0,0.24802916,12888 -198400,CN(Cc1cnccn1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.10978889,22504 -198421,CC(=O)c1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cs1,0,0.41701373,5158 -198429,O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CC[C@H](O)C1,0,0.25033966,12705 -198447,O=C(NCc1ccon1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.16083257,19292 -198459,CC(=O)N1CCC(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)CC1,0,0.143649,20499 -198461,COc1ccc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)c2ccccc12,0,0.47858724,3646 -198465,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1,0,0.20174655,16181 -198469,Cc1nnsc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.14311837,20528 -198487,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCOCC3)ccc21,0,0.33549005,8026 -198500,COc1ccc(NC(=O)CSCc2cc(=O)n3c(C)csc3n2)cc1,0,0.11379289,22331 -198508,Cc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.19033147,17053 -198513,Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3ccccc3)cc21,0,0.29511806,9981 -198537,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)Nc1ccc(F)cc1,0,0.10996044,22496 -198541,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCOCC3)cc12,0,0.23368324,13895 -198542,Cc1c(C)n(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.40885383,5427 -198554,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1ccccc1Cl,0,0.1322194,21298 -198556,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccccc1,0,0.43380764,4693 -198569,CCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1,0,0.13046853,21389 -198573,CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.49818125,3270 -198589,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n1C,0,0.37524164,6459 -198595,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C,0,0.31614804,8931 -198615,NC(=O)c1cc(S(=O)(=O)NCCCc2ccco2)cs1,0,0.17558172,18139 -198616,CCn1cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccccc3)c(=O)c2n1,0,0.43906862,4563 -198617,Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.3398557,7835 -198630,CCOc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.5532603,2346 -198632,Cn1cnc(S(=O)(=O)NCc2ccc(Br)cc2)c1,0,0.31603578,8935 -198649,CCOc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.34819427,7490 -198664,CCOc1ccc(N(C)S(=O)(=O)c2c[nH]c(C(=O)OC)c2)cc1,0,0.30446896,9480 -198665,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccccc3F)CC2)c[nH]1,0,0.20350558,16052 -198667,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.20917906,15576 -198679,CCOC(=O)c1c(S(=O)(=O)NCCCc2ccco2)c(C)n(C)c1C,0,0.31732315,8870 -198703,COc1ccccc1CNS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.30894387,9254 -198736,COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3ccc(OC)cc3)CC2)c[nH]1,0,0.20576546,15859 -198747,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1,0,0.7004761,799 -198754,CCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.1269643,21593 -198755,COc1cccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)c1,0,0.12023778,21988 -198773,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1Cl,0,0.27758574,10965 -198774,Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c1C(=O)N1CCCC1,0,0.40134478,5659 -198780,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.20423946,15995 -198798,Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1,0,0.5816614,1970 -198805,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(C)c4)C3)ccc21,0,0.2480169,12889 -198829,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1F)C2,0,0.18415874,17514 -198850,CN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.0863325,23464 -198864,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C(=O)N1CCCC1,0,0.30143148,9650 -198866,Cc1ccc(C)c(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.36664617,6794 -198873,COc1cccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.3166569,8894 -198888,CSc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.47589603,3702 -198891,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1Cl,0,0.30238923,9592 -198895,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.26305985,11891 -198898,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1,0,0.14666821,20279 -198915,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1C,0,0.24377908,13186 -198916,O=C1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)ccc2N1,0,0.17119068,18501 -198940,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC)c(OC)c1,0,0.49621066,3301 -198944,CCc1ccccc1N(C)S(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.6105077,1608 -198945,COc1cccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.30908203,9247 -198950,Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)nc1,0,0.65562123,1144 -198953,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2)cc1,0,0.4525461,4226 -198996,CCN(C(=O)CCc1nnc2ccc(NCc3ccco3)nn12)c1ccccc1,0,0.21989368,14840 -199007,CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1,0,0.42052338,5066 -199011,Cc1cc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)on1,0,0.31942767,8761 -199025,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.24315415,13223 -199050,Cc1cccc(C)c1NC(=O)CCc1nnc2ccc(N3CCCC3)nn12,0,0.16909112,18674 -199061,CSc1ccc(CCNS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.20334966,16066 -199088,COc1cccc(CNC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.1525753,19873 -199110,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.2282286,14274 -199117,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.16285908,19125 -199123,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)cc1,0,0.16187564,19209 -199134,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.29842037,9806 -199173,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.19820245,16450 -199182,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1,0,0.1722518,18409 -199197,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1,0,0.14288661,20544 -199203,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.2914362,10182 -199217,O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccccc1,0,0.096347705,23077 -199256,CCCCc1nc2cc(C(=O)NCCc3cnn(C)c3)ccc2o1,0,0.34181094,7754 -199270,CC(NC(=O)c1cc(COc2ccccc2)on1)c1nccs1,0,0.2676232,11583 -199275,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C,1,0.92758524,34 -199294,CCOC(=O)C1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1,0,0.13435337,21171 -199317,COC1CCCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)C1,0,0.18909274,17162 -199341,COCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.26274228,11917 -199342,COc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cncn3)C2)CC1,0,0.11524216,22241 -199366,Cc1ccc(OCc2cc(C(=O)NC3CCCCC3)no2)cn1,0,0.2254021,14455 -199373,CC(=O)c1cccc(OCc2cc(C(=O)NCCC3=CCCCC3)no2)c1,0,0.25596002,12344 -199408,CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.46535406,3929 -199422,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccsc2)C1,0,0.23416759,13865 -199428,COc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.17194702,18439 -199431,COc1ccc(C(=O)NCc2ncccc2C)cc1OC1CCN(C(C)=O)CC1,0,0.092835136,23222 -199435,C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.14827955,20181 -199450,COc1ccnc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1,0,0.1346359,21145 -199451,CN1N=C(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)CCC1=O,0,0.09527157,23125 -199453,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc(C)n1,0,0.6196191,1504 -199456,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.16196631,19195 -199458,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1,0,0.18085396,17773 -199465,Cc1ccccc1CNC(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.124960616,21719 -199504,CSCC(C)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.25420797,12437 -199521,COc1ccc(OCc2cc(C(=O)N3CCCC3)no2)c2ccccc12,0,0.32666868,8393 -199533,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCC2=O)cc1,0,0.21967141,14855 -199538,COc1ccc(NC2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)cc1OC,0,0.2827463,10654 -199540,CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1,0,0.29723054,9868 -199543,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCC3)cc2)CC1,0,0.13773972,20930 -199550,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.14375228,20491 -199557,Cc1ccccc1C(=O)c1cccn1CC(=O)N1CCCCC1,0,0.15232287,19899 -199574,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccc2F)CC1,0,0.08345462,23545 -199579,Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.1068828,22642 -199604,O=C(Cn1cccc1C(=O)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.19461347,16722 -199612,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(F)c3)c(C)o2)cc1,0,0.13674279,20995 -199628,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(F)cc1,0,0.20412771,16006 -199630,Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)c(=O)c21,0,0.14506106,20397 -199633,CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc1cc(Cl)ccc1C,0,0.33665413,7986 -199648,O=C(NCCCN1CCCC1=O)c1cc(COc2ccc(F)cc2F)on1,0,0.19752152,16520 -199657,COc1ccc(NC2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1,0,0.15405712,19767 -199659,COc1ccccc1CN1CC(C(=O)NCCSc2nnnn2C)CCC1=O,0,0.10336243,22800 -199661,CCCCN(Cc1ccccc1)C(=O)C1CCC(=O)N(CCc2ccccn2)C1,0,0.10053632,22913 -199674,CCOc1cc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc(OCC)c1OCC,0,0.24142078,13344 -199687,O=C(CN1C(=O)CSc2ncccc21)Nc1ccccc1F,0,0.1042226,22765 -199698,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3cnn(C)c3)cc2)CC1,0,0.14688072,20266 -199699,Cc1oc(-c2cccc(F)c2)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.15683581,19566 -199708,Cc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1,0,0.1963748,16601 -199710,CCn1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cn1,0,0.15577042,19638 -199711,CC(Cc1cccnc1)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.49631754,3297 -199728,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)s1,0,0.26199034,11960 -199734,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccc(Cl)cc5)CC4)cc13)CCCC2,0,0.187302,17287 -199735,COC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.09793545,23007 -199737,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCOCC2)s1,0,0.22809173,14287 -199749,COc1ccccc1N1CCN(C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.24463761,13136 -199775,Cc1ccc(OCc2cc(C(=O)N3CCc4sccc4C3)no2)cc1C,0,0.3964407,5790 -199786,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.32081357,8702 -199801,CN(CCCC1CCCC1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.27846625,10907 -199814,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1,0,0.230093,14135 -199825,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cncs4)C3)ccc2c1,0,0.46787378,3862 -199827,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1,0,0.43071744,4777 -199855,CC(=O)c1ccc(OCc2cc(C(=O)N(C)C(C)c3nccs3)no2)cc1,0,0.19553123,16656 -199857,CCN(CC)C1CCN(C(=O)c2cc(COc3cccc4cccnc34)on2)C1,0,0.6146504,1566 -199883,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)cc1C,0,0.20074606,16254 -199887,CCc1csc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.12079765,21956 -199900,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c(F)c1,0,0.13638428,21025 -199902,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2cccnc2)cc1,0,0.22115129,14742 -199909,O=C(Nc1ccnn1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CC1,0,0.16510567,18962 -199921,CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.22595361,14415 -199926,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.27679253,11021 -199960,CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.30929518,9235 -199968,CCc1nn(C(CC)C(=O)NCc2cccc(OC)c2)c(=O)c2cc3occc3n12,0,0.14924996,20114 -199983,O=C(NCCc1cccnc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.11029877,22481 -199986,CC(=O)NCCC1CCN(C(=O)c2cc(COc3ccc(C)nc3)on2)CC1,0,0.14819449,20185 -199995,CN(CCCN1CCCCC1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.2850121,10505 -200020,CCC(C(=O)NCc1cccs1)n1nc(C)n2c(cc3occc32)c1=O,0,0.13404478,21199 -200035,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,0,0.07785743,23691 -200036,Cn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.3093807,9230 -200057,CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.5626983,2223 -200068,NC(=O)C1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.37033615,6671 -200081,Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2n1,0,0.30995288,9200 -200087,CN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2,0,0.485979,3503 -200092,CC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.1998587,16322 -200094,CCOC(=O)N1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1,0,0.22426148,14531 -200115,CCC(Cc1ccccc1)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,0,0.24198611,13310 -200116,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)sc2n1,0,0.28506982,10502 -200118,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCN4CCOCC4)c(=O)c32)c1,0,0.2970149,9884 -200121,Cc1cc(=O)n2nc(N3CCCC(C(=O)NC4CCC(C)CC4)C3)sc2n1,0,0.23375376,13889 -200122,CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.099845015,22945 -200139,CCOC(=O)CC1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.30969706,9210 -200142,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccc(OCCO)cc1,0,0.3665688,6799 -200143,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)cc1,0,0.26083785,12031 -200145,COc1ccccc1CN1CC(C(=O)N(Cc2cnn(C)c2)C(C)C)CCC1=O,0,0.13071884,21376 -200146,CC(C)c1cc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)nc(N)n1,0,0.19543979,16668 -200147,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1,0,0.07608047,23735 -200154,CCc1cccc(C)c1NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,0,0.29912743,9767 -200194,COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)c1,0,0.1860004,17381 -200199,CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1,0,0.5784757,2011 -200201,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccc1Cl,0,0.25735313,12239 -200221,Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.26783156,11569 -200222,O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1,0,0.21141839,15397 -200225,O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.41165474,5341 -200267,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.34607327,7584 -200273,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.2312937,14058 -200284,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)cc1OC,0,0.13602088,21047 -200297,COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c(OC)n1,0,0.20052092,16264 -200302,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cc4C)CC3)cc21,0,0.2022356,16150 -200316,CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.23184164,14019 -200347,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.18670852,17337 -200358,Cc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.12353275,21811 -200372,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,0,0.0648921,23961 -200396,Cc1cccc(OCC(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)c1,0,0.20445606,15974 -200414,Cc1ccccc1CNC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.1535108,19805 -200422,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCCC3=O)n12,0,0.18165225,17708 -200424,Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)c1,0,0.26814988,11544 -200429,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCC(C)CC4)CC3)n2)cc1,0,0.1172995,22139 -200456,CC(=O)c1cccc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1,0,0.2956667,9948 -200460,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)cn2)c(C)n(C)c1C,0,0.3607289,7021 -200497,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCCCC3C)n12,0,0.22473642,14498 -200506,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1,0,0.28304356,10629 -200515,Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.4471222,4351 -200523,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1,0,0.18049657,17806 -200529,O=C(NCC1CCOCC1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.35394147,7279 -200581,CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cccc(C)n3)cc21,0,0.30461752,9472 -200582,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1,0,0.29796287,9831 -200590,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.21020645,15490 -200610,Cc1ccccc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1,0,0.16494289,18974 -200626,CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1,1,0.73573166,575 -200634,Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1,0,0.7753962,377 -200641,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,0,0.28337744,10610 -200650,COc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.40863168,5432 -200654,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1OC,0,0.2297654,14160 -200666,CC1CC(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC(C)(C)C1,1,0.59749913,1765 -200673,CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.25945124,12132 -200686,Cn1ccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.20536914,15887 -200690,CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)c1N,0,0.4163228,5181 -200696,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccc(F)cc2)CC1,0,0.09033345,23320 -200699,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.29225558,10130 -200714,O=C(NCc1ccccc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,0,0.35400417,7275 -200727,Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.2981089,9823 -200731,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.17000538,18592 -200737,CCN(CC)CCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.29112718,10196 -200777,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c1,0,0.36079526,7018 -200799,Cc1ccc(OCC(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)cc1,0,0.17040122,18561 -200805,CCc1ccc2oc(C(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)c(C)c2c1,0,0.5012867,3219 -200818,Cc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.336064,8007 -200832,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl,0,0.1398572,20781 -200872,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2C)cc1,0,0.39503363,5840 -200873,CC1CCCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)C1,0,0.3497688,7426 -200880,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C,0,0.22312097,14612 -200885,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.15560214,19650 -200891,CCN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.2160431,15094 -200904,O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.25210387,12564 -200915,O=C(Nc1cccc(F)c1)C1CCCN(c2cnccn2)C1,0,0.20556082,15872 -200923,COc1cc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc(OC)c1OC,0,0.25365558,12474 -200924,CCc1nonc1NC(=O)c1oc2ccc(F)cc2c1C,0,0.4213277,5042 -200931,CC(C)c1ccc(NC2CCCN(C(=O)c3ccsc3)C2)cc1,0,0.1859556,17386 -200948,COc1cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc(OC)c1,0,0.14609995,20322 -200962,Cc1ccccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.11636885,22185 -200967,Cc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1,0,0.3392168,7862 -200975,Cc1ccc(CS(=O)Cc2ccc(C(=O)NCc3ccccc3)o2)cc1,0,0.15239352,19892 -200978,Cc1ccc(CNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.18954393,17109 -200996,COc1ccc(CNC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.23509064,13792 -201000,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1,0,0.23995642,13445 -201002,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1OC,0,0.25670278,12278 -201013,CN(C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1,0,0.25122547,12636 -201051,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1,0,0.58022,1985 -201075,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(Cl)cc1,0,0.17755587,18016 -201082,Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4cccc(Cl)c4)o3)CC2)c1C,0,0.4932152,3353 -201097,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C,0,0.3055945,9425 -201101,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)C3CCCCC3)s2)c1,0,0.13435805,21170 -201128,O=C(Nc1ccccc1Cl)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.21362962,15253 -201129,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.23107962,14071 -201144,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.11784711,22113 -201165,CCOc1ccc(CNC(=O)c2cccc(NC(=O)C3=C(C)OCCS3)c2)cc1,0,0.23864903,13537 -201168,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCN(C2CCCCC2)CC1,0,0.19460294,16723 -201170,CCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1,0,0.30829647,9282 -201174,CC1=C(C(=O)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)SCCO1,0,0.2440106,13174 -201177,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3cccc(Cl)c3)o2)CC1,0,0.30087197,9680 -201180,CC(C)OCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.11990553,22005 -201183,CC(C)CCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.14990753,20068 -201186,Cc1nn(CC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2cc(-c3ccccc3)nn12,0,0.28621757,10436 -201249,Cc1cccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.16055328,19307 -201272,O=C(Nc1cccc(F)c1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.17081025,18530 -201280,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.2965947,9901 -201289,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.28608745,10447 -201331,COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.16213709,19184 -201334,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c(OC)c1,0,0.1978383,16482 -201341,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.20819004,15648 -201360,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccco3)=C2)cc1OC,0,0.24592108,13035 -201374,CC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.20957541,15552 -201376,COc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.20357272,16048 -201379,CCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.41348103,5279 -201394,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.3193829,8762 -201401,CC(C)OCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O,0,0.2720543,11308 -201414,O=C1COc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2N1,0,0.1955867,16648 -201416,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.21517487,15151 -201427,CC1Sc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2NC1=O,0,0.23886831,13522 -201433,O=C1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2N1,0,0.25193223,12576 -201470,CCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1OCC,0,0.15661842,19580 -201480,O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.14088765,20713 -201484,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.2084726,15629 -201495,CC(C)Oc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1,0,0.17157309,18477 -201496,COc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1OC,0,0.24464098,13135 -201526,O=C(CCC(=O)N1CCOc2ccccc21)N1CCCCC1,0,0.14874837,20149 -201539,Cc1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2C)cc1,0,0.45226443,4230 -201541,Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3,0,0.22191596,14691 -201547,CC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)c1,1,0.16892816,18689 -201550,CC(=O)c1ccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)cc1,0,0.4309393,4769 -201574,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2,0,0.3725952,6577 -201576,CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2cccs2)=NS1(=O)=O,0,0.3593268,7074 -201589,CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.18345532,17551 -201594,CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.24671364,12977 -201607,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccc(Cl)cc1,0,0.25783575,12212 -201622,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.271726,11323 -201645,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1,0,0.14985298,20075 -201662,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1Cl,0,0.19194585,16941 -201671,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c(OC)c1,0,0.20501606,15927 -201680,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O,0,0.29482618,9998 -201683,Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.26371536,11844 -201685,CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.25737652,12238 -201696,CC1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)CC1,0,0.16622144,18878 -201700,O=C(CCC(=O)N1CCOc2ccccc21)NCc1cccnc1,0,0.08975293,23340 -201704,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CC(C)CC(C)C1)CCO2,0,0.08595412,23481 -201738,COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C,0,0.120443076,21977 -201739,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1,0,0.15858275,19454 -201753,CCOC(=O)c1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cn1C,0,0.23007126,14137 -201755,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)S2,0,0.27273765,11269 -201786,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2CC1C,0,0.16655158,18856 -201790,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCCC4)CC3)cc2CC1C,0,0.122298375,21888 -201792,CC(NS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1)c1ccccc1,0,0.32649532,8401 -201810,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1cccc([N+](=O)[O-])c1,0,0.20321527,16080 -201812,O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1,0,0.17158836,18473 -201815,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1C,0,0.16446793,19005 -201843,CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.20428334,15990 -201851,CC1Sc2ccc(S(=O)(=O)CCC(=O)N(C)Cc3ccccc3)cc2NC1=O,0,0.23110081,14070 -201876,CCCC12CN(C(=O)c3ccco3)CC(CCC)(CN(C(=O)c3ccco3)C1)C2=O,0,0.20665877,15784 -201895,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCCC4C)n3)=C2)cc1,0,0.21649355,15055 -201903,COC(=O)c1cc(S(=O)(=O)NCc2cccc(OC)c2)cn1C,0,0.162145,19183 -201910,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1,0,0.21431018,15208 -201924,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.2688984,11491 -201940,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.2151875,15150 -201941,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(Cl)cc4)C3)ccc21,0,0.23958437,13471 -201943,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)ccc21,0,0.21736105,15002 -201947,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccccc1Cl,0,0.27693418,11011 -201950,CN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.14024046,20750 -201954,COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c[nH]1,0,0.16213709,19185 -201958,CC(=O)c1ccc(OCCNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1,0,0.24216647,13294 -201959,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)n1,0,0.30623576,9390 -201974,CCc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.21623015,15080 -201979,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c(F)cccc1Cl,0,0.61332095,1577 -201985,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1,0,0.34070975,7792 -201991,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.37412938,6503 -201993,COc1cc(C(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc(OC)c1OC,0,0.44680727,4358 -202003,COCC1CCN(C(=O)c2cc(COc3ccccc3SC)on2)C1,0,0.1591424,19412 -202004,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccc(OC)cc3)C2)o1,0,0.17910333,17896 -202012,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3cnn(C)c3)C2)CC1,0,0.11347026,22347 -202015,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCOCC2)cc1,0,0.34673384,7553 -202028,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1,0,0.24284276,13246 -202043,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccc(Br)cc1,0,0.24555193,13064 -202050,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1,0,0.17207623,18425 -202057,O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.22369702,14574 -202078,CSc1ccccc1OCc1cc(C(=O)NCCn2nc(C)cc2C)no1,0,0.38127905,6282 -202080,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1,0,0.36558014,6829 -202083,CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1,0,0.16746125,18790 -202086,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.20110667,16224 -202095,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.15351394,19803 -202108,Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C,0,0.3722688,6594 -202128,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ncc(C)[nH]3)cc2)CC1,0,0.19966574,16333 -202141,COc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.15433785,19737 -202148,O=C(NCCc1ccco1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.35498255,7237 -202150,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nn1C,0,0.44340777,4449 -202159,COCCOC1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)CC1,0,0.12338191,21816 -202166,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.07283261,23804 -202172,Cc1ccc(C(=O)NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.49350327,3349 -202196,CCC1CCCCN1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.107580505,22614 -202209,O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2729704,11255 -202218,CC(C(=O)NCCc1ccccc1)N1c2cccc3cccc(c23)S1(=O)=O,0,0.31748262,8865 -202222,Cc1ccc(C(=O)NC(=O)CSc2nnc(C)s2)cc1,0,0.19281866,16868 -202227,COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.5509928,2385 -202259,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccco4)CC3)ccc2N1C(=O)C1CCC1,0,0.15324666,19825 -202276,O=C(NCCCN1CCN(c2ccccc2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.17923838,17888 -202287,O=C(c1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1)c1cccc(F)c1,0,0.42252097,5007 -202296,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1,0,0.18379916,17527 -202297,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1OCC,0,0.20036164,16278 -202301,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(C2CCCCC2)n1N,0,0.12364305,21802 -202306,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.112344496,22395 -202325,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2cccc(C)c2)cc1,0,0.24105306,13371 -202336,O=C(Cc1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1,0,0.21807942,14959 -202364,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.23192212,14016 -202373,CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.15163593,19944 -202375,O=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1,0,0.16158275,19237 -202391,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.2258896,14419 -202400,COc1cc(C(=O)N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc(OC)c1OC,0,0.67402846,1002 -202407,CC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.22002006,14827 -202409,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.16894858,18685 -202415,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)c(C)c1,0,0.32816002,8330 -202432,O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2cccc3cccnc23)c1,0,0.50087655,3224 -202452,COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.12611085,21651 -202477,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N(C)C)C3)cc2)CC1,0,0.15456684,19714 -202491,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.11606126,22210 -202493,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1,0,0.678883,963 -202499,CCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.173353,18323 -202506,COc1ccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1,0,0.266321,11680 -202513,O=C(CSc1nc2ncccc2[nH]1)NCc1ccco1,0,0.11784637,22114 -202521,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(OC)cc1,0,0.28294817,10641 -202569,CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1,0,0.46930495,3832 -202588,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1cccnc1,0,0.16973718,18622 -202594,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1,0,0.12712143,21584 -202611,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccn1,0,0.44952425,4298 -202622,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1,0,0.26185787,11971 -202638,COc1cc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc(OC)c1OC,0,0.20023805,16293 -202658,CC1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5F)CC4)n3n2)CC1,0,0.094904825,23146 -202684,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)C2CCC2)c1,0,0.38827583,6061 -202689,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1,0,0.15877639,19440 -202691,O=S(=O)(c1cccc2cccnc12)N1CCCCC1,0,0.14358361,20502 -202707,CSc1ccc(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1,0,0.19879967,16397 -202719,CCN(CC)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)c(C)c1,0,0.08626796,23471 -202731,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.20996077,15512 -202749,Cc1ccnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.2668442,11641 -202753,CCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccccc2OC)o1,0,0.15468964,19711 -202755,CCn1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1,0,0.14311524,20529 -202757,C=CCOc1cccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.23774613,13605 -202762,Cc1cc(C)n2nc(C(=O)N3CCCC(Nc4ccc(C(C)C)cc4)C3)cc2n1,0,0.3619238,6970 -202767,CSc1ccccc1OCc1cc(C(=O)NCCCc2ccccc2)no1,0,0.32178715,8646 -202772,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1,0,0.13310115,21243 -202780,COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1OC,0,0.74206585,534 -202786,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccccc2F)CC1,0,0.25117037,12645 -202797,O=C(CN1CCOC1=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.098726265,22982 -202813,O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1,0,0.5436407,2495 -202828,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(c2ccccc2)CC1,0,0.14398557,20475 -202829,CN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCCc1ccccc1,0,0.37264365,6571 -202830,Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)N1CCCC1,0,0.11430998,22296 -202834,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1,0,0.12057243,21972 -202837,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c(OC)c1,0,0.15449406,19724 -202841,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1,0,0.10898101,22545 -202842,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1)c1ccc(Br)cc1,0,0.51246744,2989 -202844,COc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.18220349,17662 -202846,Cc1cc(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl,0,0.27059412,11380 -202851,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccco1,0,0.2893486,10282 -202865,O=C(CS(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.19706145,16553 -202868,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.24913397,12808 -202874,CCOC(=O)N1CCN(C(=O)CN(CC)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.1603776,19319 -202905,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.055402085,24053 -202916,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.1992085,16372 -202917,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.19255784,16885 -202925,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCCc3ccccc32)O1,0,0.20581464,15854 -202935,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.16024381,19329 -202938,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.22014764,14811 -202939,CC(NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.21307653,15285 -202949,CCOC(=O)C1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1,0,0.35598817,7197 -202965,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)NC1CCCCC1,0,0.20967327,15535 -202971,Cc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.1735512,18305 -202984,CCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.24069406,13395 -202991,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.24124645,13358 -202996,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C)c1,0,0.09458583,23154 -203004,CCOc1ccccc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.21306442,15288 -203006,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.07207523,23821 -203007,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1CCCO1,0,0.15162179,19945 -203009,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(c2ccccc2)C1,0,0.16216712,19178 -203015,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.21396202,15225 -203017,CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.25707692,12251 -203022,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)c(C)c1,0,0.20788223,15678 -203036,CCOc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.16370676,19057 -203042,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCOCC1,0,0.034449268,24130 -203046,CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.044098582,24115 -203053,CCc1ccccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.12625358,21643 -203056,CCCn1c(C)nnc1SCC(=O)NC1CCCCC1,0,0.22197525,14685 -203059,Cn1ncc(Cl)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.22308889,14617 -203063,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl,0,0.17653097,18072 -203064,Cc1cccc(N2CCN(C(=O)c3ccnn3C)CC2)c1C,0,0.3371043,7959 -203070,Cc1nc2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2nc1C,0,0.326233,8417 -203080,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)ccc1Cl,0,0.09195075,23258 -203086,O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCCCC1,0,0.12546971,21686 -203093,CCOc1ccc(NC(=O)C(C)Sc2nccn2C)cc1,0,0.14287002,20547 -203096,CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1,0,0.18689875,17320 -203109,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCC1,0,0.12401387,21779 -203110,O=C(O)CCCn1cc(NC(=O)COc2ccccc2)cn1,0,0.1277473,21540 -203119,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCC1,0,0.08349009,23543 -203124,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16063544,19300 -203131,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(F)cc1F,0,0.3317029,8183 -203141,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccncc2)C1,0,0.1710186,18515 -203153,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1,0,0.13800208,20907 -203180,O=C(NCc1ccccn1)c1cc(Cl)ccc1OCc1ccccc1,0,0.2781785,10924 -203181,N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23044142,14114 -203182,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1,0,0.17393251,18270 -203210,Cc1cc(F)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28534812,10482 -203218,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.10828931,22571 -203220,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.10659949,22657 -203237,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1,0,0.1474905,20230 -203253,Cn1cc(C=O)c(-c2ccc3c(c2)OCCCO3)n1,0,0.5518646,2365 -203292,COc1ccc(C(CNC(=O)c2cccc3cccnc23)N(C)C)cc1,0,0.51062125,3029 -203307,O=C(OCc1c(F)cccc1Cl)c1cnc(Cl)c(Cl)c1,0,0.21289714,15302 -203315,CCN(CC(=O)Nc1ccccc1OC)C(=O)CCc1ccccc1,0,0.18891852,17174 -203319,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C#N)cc1,0,0.22168908,14701 -203322,COc1cc(OC)c(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.29199377,10145 -203329,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1[N+](=O)[O-])CCC2,0,0.7297926,615 -203345,O=C(NC1CCCCC1)C1CCN(c2ncccn2)CC1,0,0.1941892,16761 -203353,COc1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.1824459,17638 -203361,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1csnn1)c1ccccc1F,0,0.10196431,22843 -203370,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.16553503,18934 -203376,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c(OC)c1,0,0.16975163,18621 -203421,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1,0,0.15869163,19447 -203425,Cc1ccccc1C(=O)NCCCn1ccnc1,0,0.22292459,14628 -203426,CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.33094567,8215 -203439,Cc1cccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.18769899,17263 -203452,O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NCCc1ccccc1,0,0.14658849,20283 -203458,Cc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.16593705,18897 -203460,O=C(NCCc1ccccc1F)C1CCCN(c2nc3ccccc3s2)C1,0,0.23637882,13697 -203470,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)s1,0,0.24182758,13319 -203472,CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.10775289,22605 -203489,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1C(C)C,0,0.12272462,21859 -203541,COc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1,0,0.16712227,18816 -203544,COc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1,0,0.16667753,18849 -203554,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccccn1,0,0.35128334,7371 -203555,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.2017986,16176 -203600,CN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.1701288,18582 -203608,COCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.122699425,21863 -203620,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1Cl,0,0.14793539,20205 -203628,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.17583287,18118 -203633,O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2,0,0.23445307,13842 -203650,Cc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1,0,0.124035805,21778 -203657,O=C(c1cccs1)N(Cc1cc2ccccc2[nH]c1=O)CC1CCCO1,0,0.31198978,9107 -203661,O=C(CCCc1nc(-c2ccccc2)no1)NC1CCCCC1,0,0.10663798,22652 -203662,COc1ccccc1-c1noc(CCCC(=O)NC2CCCC2)n1,0,0.23379262,13885 -203682,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.20446396,15971 -203694,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.23139939,14051 -203695,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.31463242,9007 -203705,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(F)ccc1C,0,0.044899743,24111 -203712,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccc(O)c1,0,0.31089506,9153 -203731,C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1,0,0.046231408,24108 -203740,CCOc1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1,0,0.1707259,18533 -203749,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.20149083,16198 -203764,COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)c1ccco1,0,0.29877812,9784 -203771,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)o1,1,0.21343572,15259 -203784,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1,0,0.20197771,16160 -203806,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1,0,0.1459091,20328 -203808,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3F)C2)nc2c1nnn2Cc1ccccc1Cl,0,0.099616945,22953 -203840,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C,0,0.40800115,5460 -203841,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.22110517,14743 -203842,CC(C)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.18753661,17274 -203852,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1,0,0.064508066,23966 -203867,Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1,0,0.20256369,16131 -203874,O=C(O)CN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S,0,0.32200387,8637 -203878,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.22322907,14605 -203881,COCCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.16764829,18775 -203882,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2,0,0.63095796,1372 -203888,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1,0,0.16632976,18870 -203889,COc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.19544981,16667 -203894,O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.3475293,7519 -203895,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccnc1,0,0.3581964,7114 -203899,COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.24667162,12979 -203916,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1Cl,0,0.41594929,5197 -203926,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1C,0,0.25286236,12523 -203933,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1,0,0.35179707,7356 -203942,Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)c(C)c1,0,0.16579655,18907 -203949,O=C(CSc1nnc(COc2ccc(Br)cc2)o1)NC1CCCCC1,0,0.15106939,19990 -203951,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1,0,0.28337467,10611 -203967,CCOC(=O)C1CCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1,0,0.17867593,17928 -203987,CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCCCC1,0,0.12177118,21907 -203991,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1,0,0.4847092,3530 -204015,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)(C)C)s1,0,0.4138774,5268 -204022,O=C(NC(=S)Nc1ccccc1Br)c1ccco1,0,0.44440702,4427 -204023,O=S(=O)(c1ccccc1)N(CC1CO1)c1cc(Cl)ccc1Cl,0,0.36186516,6973 -204027,CC1CCC(NCCNC(=O)c2ccco2)CC1,0,0.26973772,11441 -204034,CC1(C)CC(NC(=O)COc2ccc(Cl)cc2Cl)CC(C)(C)N1,0,0.19081575,17015 -204037,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.18606809,17377 -204049,CCc1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.2712301,11349 -204083,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.22859272,14240 -204097,O=C(c1ccco1)N1CCN(Cc2nnnn2C2CCCCC2)CC1,0,0.081458956,23593 -204103,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCC1COCCO1,0,0.19368666,16794 -204105,Cc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1,0,0.19322133,16830 -204107,COc1ccc(OC)c(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)c1,0,0.3063921,9380 -204109,CC1CCN(C(=O)CSc2ccc(-c3ccc4c(c3)OCCO4)nn2)CC1,0,0.10843776,22564 -204116,COc1ccc2c(Cl)c(C(=O)N/N=C/c3cccnc3)sc2c1,0,0.5844777,1929 -204123,CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.27114218,11354 -204138,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c1,0,0.24714513,12943 -204140,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1F,0,0.23651733,13689 -204151,COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1,1,0.47864825,3644 -204163,Cc1cccc(-c2noc(CN(C)C(=O)c3ccco3)n2)c1,0,0.2065336,15795 -204166,Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.09242937,23236 -204168,NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.26652008,11661 -204169,COc1ccc(Cl)cc1NC(=O)CSc1nc(NS(=O)(=O)c2ccc(C)cc2)cc(=O)[nH]1,0,0.09535714,23121 -204174,Cc1ccccc1NC(=O)NC1(C(=O)N2CCC(C(N)=O)CC2)CCCCC1,0,0.09993927,22941 -204183,O=C(O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1,0,0.13139506,21339 -204239,COC(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.17274357,18374 -204247,COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccc(C)cc2)cc1,0,0.22825089,14271 -204284,CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.15350655,19806 -204309,O=C(NCCNC(=O)c1ccccc1Cl)c1ccco1,0,0.20007871,16303 -204313,COc1ccc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.29595998,9927 -204314,Cc1ccc(C(=O)NCCNC(=O)COc2ccc(Cl)cc2)cn1,0,0.12749349,21560 -204319,Cc1cc(C)c(NC(=O)C2CCCO2)c(C)c1NC(=O)C1CCCO1,0,0.32615423,8424 -204323,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Cl)c(Cl)c1,0,0.26637623,11670 -204373,O=C(Nc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.40775183,5473 -204381,Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnc(C)n1CC1CCCO1,0,0.14939208,20109 -204382,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Br)cc1F,0,0.14352813,20506 -204399,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1,0,0.11847441,22082 -204406,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.23576578,13750 -204415,COc1ccc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.1379496,20912 -204419,Cc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.11898009,22054 -204434,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.29942816,9753 -204435,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cn2)cc1,0,0.36127508,7001 -204456,Cc1cc(C)n(CC(=O)N2CCc3ccccc32)c(=O)c1C#N,0,0.32342964,8577 -204460,COc1ccccc1OCCSc1nnc(CNC(=O)c2ccco2)n1C,0,0.13861431,20859 -204466,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1[N+](=O)[O-],0,0.23688576,13671 -204474,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1,0,0.19405742,16770 -204475,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1,0,0.5115362,3010 -204476,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1,0,0.37406397,6507 -204481,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.16333494,19089 -204505,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16632976,18871 -204515,CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.8279516,193 -204521,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.13415642,21190 -204537,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)cc2)c1N,0,0.30495742,9453 -204541,NC(=O)c1nsc(C(=O)N(c2cccc(O)c2)C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N,0,0.5266741,2760 -204544,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1F,0,0.25120714,12640 -204547,CCOc1ccc(NC(=O)C2CCCN(c3c(CC)c(C)nc4ncnn34)C2)cc1,0,0.45299712,4215 -204560,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3ccc(C)cc3)NC(C)=O)CC2)cc1,0,0.09195969,23257 -204564,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OCC,0,0.33229828,8158 -204580,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.24412632,13163 -204611,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(F)cc1,0,0.13149221,21330 -204613,COc1cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC,0,0.5027993,3190 -204617,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.20414001,16005 -204623,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C,0,0.17922318,17889 -204632,C=CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S,0,0.47941664,3630 -204633,Cc1cc2nsnc2c(S(=O)(=O)N2CCN(C)CC2)c1C,0,0.41542596,5214 -204634,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.24860014,12851 -204654,COc1ccc(-c2noc(CN(C)C(=O)c3ccco3)n2)cc1,0,0.14664444,20281 -204662,COc1cc(C(=O)NC2CCN(CC(=O)NC3CCCCC3C)CC2)cc(OC)c1OC,0,0.16914923,18668 -204667,COc1ccccc1NC(=O)NC1(C(=O)N2CCN(C)CC2)CCCCC1,0,0.1336754,21212 -204680,COc1ccc(NC(=O)NC2(C(=O)N3CCCC3)CCCCC2)cc1,0,0.18023024,17823 -204686,CC1CCN(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1,0,0.23409657,13872 -204688,Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1,0,0.16720288,18809 -204690,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.11065722,22467 -204694,CC(C)n1nnnc1SCC(=O)Nc1cccc(F)c1,0,0.15972239,19362 -204695,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1,0,0.15505874,19696 -204701,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1OC,0,0.10191645,22847 -204722,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1,0,0.20448674,15967 -204724,CC(C)(C#N)NC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,1,0.22199053,14683 -204725,CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OCC)cc2)cc1,0,0.14411464,20464 -204740,COc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.14798707,20200 -204748,O=C(NNC(=O)c1cccs1)c1cccc(F)c1,0,0.24274756,13252 -204806,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1C,0,0.12221227,21891 -204823,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1,0,0.32363868,8560 -204832,Cc1ccccc1NC(=O)CSc1nnc(C)c2ccccc12,0,0.24972552,12754 -204835,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1OC,0,0.079873994,23631 -204854,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)O2,0,0.10186007,22849 -204857,CCc1nnc(NC(=O)CSc2nc(C)cs2)s1,0,0.30351517,9529 -204872,O=S(=O)(c1ccc(-c2nnco2)cc1)N1CCCCC1,0,0.20260592,16127 -204877,CSc1nsc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)n1,0,0.09446238,23159 -204881,COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.3745923,6493 -204889,CC(OC(=O)CCCC(=O)Nc1ccccc1)C(=O)c1ccccc1,0,0.16186161,19211 -204894,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1,0,0.22002685,14825 -204900,O=C(COc1ccc(Cl)cc1Cl)NNC(=O)c1cccnc1,0,0.21457076,15190 -204927,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc(C)o1,0,0.48608732,3499 -204928,O=C(NCCCn1ccnc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.113411896,22352 -204937,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c(C)c1,0,0.13162601,21326 -204945,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(C)cc1Br,0,0.26840073,11529 -204953,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1,0,0.1441208,20463 -204962,CCOc1ccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.22022928,14807 -204970,CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1,0,0.34284714,7720 -204983,Cc1cccc(OCC(=O)NCCCNC(=O)c2cccnc2)c1,0,0.09113069,23293 -204987,Cc1ccccc1OCC(=O)NCCNC(=O)c1ccncc1,0,0.09092052,23298 -204994,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccn1,0,0.42959866,4810 -205030,CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.100051075,22939 -205112,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.23737125,13634 -205113,CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)CC1,0,0.19363895,16796 -205115,O=C(CSc1nccc(=O)[nH]1)Nc1cccc2ccccc12,0,0.19104399,17002 -205120,Cc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.47576076,3706 -205130,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.094445154,23160 -205148,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1ccccn1,0,0.13414381,21191 -205164,COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccn3)cn2)cc1,0,0.48171636,3593 -205173,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1Cl)C1CC1,0,0.18522869,17433 -205185,CC1Oc2ccccc2N(CC(=O)NC2CCCC2)C1=O,0,0.092593126,23228 -205189,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1cccc(F)c1)C1CC1,0,0.15869014,19448 -205216,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.12262637,21870 -205227,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1,0,0.07801817,23686 -205244,O=C(NC1CCCCC1)c1ccc2snnc2c1,0,0.16710384,18817 -205262,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)c1,0,0.24268621,13259 -205270,O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1ccc(F)cc1,0,0.17676277,18058 -205273,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.18095607,17764 -205274,CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1,0,0.1227841,21858 -205275,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.110634744,22469 -205277,C/C(CC(=O)NCc1ccco1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.38066423,6303 -205280,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1ccccn1,0,0.13977134,20787 -205282,COc1cc(OC)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.27685982,11017 -205300,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1,0,0.34657788,7561 -205308,CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.1500471,20051 -205310,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(F)c1,0,0.2677344,11578 -205323,COc1ccc(NC(=O)CN2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.14169483,20640 -205334,CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.21150687,15391 -205340,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc12,0,0.2897927,10263 -205347,Cc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1,0,0.33239746,8152 -205357,COc1ccccc1CC(=O)NNC(=O)c1ccco1,0,0.19315037,16837 -205362,NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.08775656,23409 -205365,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1,0,0.14647621,20292 -205367,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Br)cc1,0,0.10181085,22853 -205380,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c(C)c1,0,0.12648664,21622 -205382,Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.24764822,12906 -205391,COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.51642907,2913 -205394,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,0,0.30902904,9251 -205395,N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2,1,0.9347904,30 -205416,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.15888326,19433 -205426,Cc1ccc2cc(CN(CC3CCCO3)C(=O)c3cccs3)c(=O)[nH]c2c1,0,0.38678077,6115 -205453,CCC(OC(=O)C(C)N1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccccc1OC,0,0.31643465,8905 -205478,CCOc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl,0,0.26751497,11587 -205491,O=S(=O)(Nc1cccc2cccnc12)c1ccccc1,1,0.61284184,1585 -205500,O=C(NCc1ccccc1Cl)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.13452496,21155 -205522,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc1,0,0.19771396,16499 -205537,CCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.1779843,17977 -205546,COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1,0,0.17485882,18191 -205552,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.1368133,20989 -205559,O=C(CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.20105882,16230 -205560,COc1ccccc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.25463924,12410 -205562,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.36830267,6735 -205576,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.13667911,21001 -205590,O=C1/C(=C/c2cccs2)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1,0,0.54917794,2411 -205592,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC,0,0.18180239,17694 -205617,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Cl)c2)n1,0,0.15993468,19352 -205618,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.28649887,10428 -205619,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(F)c2)n1,0,0.12928718,21457 -205630,O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1,0,0.2685375,11519 -205646,COc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.1432671,20520 -205651,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)cc1,0,0.23058052,14103 -205670,Cc1cc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)ccc1-n1cnnn1,0,0.63267046,1357 -205677,O=C(CN(C(=O)c1csnn1)c1cccc2ccccc12)NCc1ccccc1,0,0.37518367,6463 -205713,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.112866715,22376 -205725,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1OC,0,0.10399434,22772 -205743,CCCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,0,0.34509787,7623 -205756,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)no1,0,0.0876268,23416 -205759,COc1ccccc1N1CC(C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O,0,0.21305059,15289 -205765,CC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.06671679,23933 -205771,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.122967616,21844 -205774,COc1cccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1,0,0.6872307,896 -205777,Cc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1,0,0.4398239,4543 -205779,COc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1,1,0.48684964,3482 -205784,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1N,0,0.22882067,14218 -205786,CCOc1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1,0,0.35406208,7270 -205793,O=C(NCCc1ccccc1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.13484086,21128 -205806,COc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CC1,0,0.14130156,20678 -205820,CC(C)C(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.09692207,23054 -205821,Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2ccccn2)c2ccccc2)o1,0,0.3582356,7112 -205826,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.1541282,19762 -205839,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1)Nc1nccs1,0,0.13064668,21380 -205841,Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1,0,0.096579924,23067 -205843,CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.091663435,23271 -205855,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.19169967,16962 -205861,CSc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.21282478,15307 -205868,CCc1ccccc1N1CC(C(=O)Nc2cc(C)on2)CC1=O,0,0.15996315,19351 -205873,Cc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c(C)c1,0,0.2729455,11259 -205877,Cc1cc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)no1,0,0.23011261,14133 -205892,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.09592237,23097 -205893,O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NNC(=O)c1ccccc1,0,0.20965736,15537 -205901,CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16684723,18837 -205935,Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.111141235,22448 -205969,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1Cl,0,0.1867359,17333 -205981,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3Cl)n2C)s1,0,0.16997996,18595 -205992,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccco1,0,0.13328327,21233 -206030,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1,0,0.17249903,18394 -206034,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1,0,0.16866177,18705 -206037,COc1ccc(OC)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)c1,0,0.45495126,4160 -206088,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.2642873,11810 -206091,COc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1,0,0.17231463,18404 -206103,NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,0,0.089736566,23341 -206137,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.26057783,12048 -206152,O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCCCC1,0,0.20027098,16291 -206153,CC1(C)Oc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2NC1=O,0,0.7518834,481 -206161,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.093501836,23195 -206184,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.11399414,22313 -206191,CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.2776677,10959 -206196,CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1,0,0.13786441,20918 -206198,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1C,0,0.1008621,22897 -206200,COc1cc(C)c(NC(=O)COc2ccc3c(c2)OCO3)cc1C,0,0.27249208,11284 -206203,CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc21,0,0.2598425,12098 -206219,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCCCCC1,0,0.14987178,20073 -206253,Cc1ccc(NC(=O)COc2ccc(N3CC(C(N)=O)CC3=O)cc2)c(C)c1,0,0.12903911,21471 -206263,COc1ccccc1NC(=O)c1ccc2nsnc2c1,0,0.56210625,2229 -206272,COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.12705904,21590 -206278,CCc1ccc(C(C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.081115656,23603 -206292,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCCCC1,0,0.47900677,3638 -206302,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.14485776,20413 -206307,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(C)cc1,0,0.11616528,22204 -206325,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1,0,0.1429643,20539 -206335,CCOCCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.29844156,9804 -206344,COC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.117530756,22128 -206346,O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(N2CCOCC2)cc1,0,0.17308557,18346 -206384,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16331506,19091 -206388,COc1ccccc1OCc1ccc(C(=O)NC2CCCCC2)o1,0,0.1959644,16630 -206400,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1,0,0.3641974,6882 -206425,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1,0,0.15817297,19489 -206432,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C,0,0.104839735,22742 -206437,O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1ccc(F)cc1,0,0.24580681,13043 -206444,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.24089274,13381 -206479,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.1864353,17358 -206491,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1)NCC1CCCO1,0,0.22548732,14451 -206505,Cc1cccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c1C,0,0.22176686,14697 -206508,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)nc(C)n1,0,0.38502395,6168 -206517,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.08778899,23407 -206520,Cc1cc(C)nc(N2CCC(C(=O)NNC(=O)c3ccccc3)CC2)n1,0,0.14484626,20415 -206534,CC(C)C(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCCC1,0,0.15950921,19377 -206580,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1,0,0.07799396,23688 -206600,CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.11486849,22263 -206618,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc3ccccc23)cc1,0,0.38316163,6219 -206645,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C1CC1,0,0.14762995,20223 -206657,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccccc1Cl,0,0.26333842,11871 -206667,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(F)c1,0,0.16651142,18861 -206668,CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,0,0.097786635,23017 -206681,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.23599881,13728 -206695,CC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1,0,0.17461854,18209 -206702,COc1ccc(CNC(=O)COC(=O)CN2C(=O)C(C)Oc3ccc(C)cc32)cc1,0,0.18557023,17411 -206707,CC(=O)c1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.16065985,19299 -206709,CCCc1nnc(SCC(=O)Nc2nnc(CC)s2)n1CC1CCCO1,0,0.1257762,21665 -206711,O=c1[nH]c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2c1nnn2Cc1ccccc1Cl,0,0.13637789,21027 -206716,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1,0,0.1527815,19862 -206727,CCc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.19863646,16411 -206734,CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.100111246,22936 -206738,O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cccc(F)c1,0,0.18566796,17403 -206750,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.10505716,22727 -206762,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccco2)cc1C,0,0.23990123,13447 -206765,Cc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br,0,0.2901349,10250 -206772,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2cccnc2)cc1C,0,0.19763924,16505 -206794,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1,0,0.17480323,18193 -206795,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1,0,0.08916085,23364 -206796,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cccc(C(C)=O)c2)cc1,0,0.25262246,12533 -206798,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1,0,0.74922246,498 -206809,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C1CCCCC1,0,0.18561095,17407 -206816,Cc1ccc(S(=O)(=O)NCCSc2nncn2C)cc1,0,0.1272294,21576 -206822,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.1297792,21432 -206823,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cc(OC)ccc1OC,0,0.15339966,19814 -206837,CCOc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC,0,0.14595507,20325 -206860,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(C)c3)CC2)cc1,0,0.27657786,11033 -206872,CCOCCCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.16403309,19030 -206878,CCn1c(COc2ccccc2OC)nnc1SCC(=O)NC1CCCC1,0,0.09637442,23074 -206904,COc1cc(C(=O)NCCNC(=O)c2cnccn2)cc(OC)c1OC,0,0.35501432,7236 -206911,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1cnccn1,0,0.30221102,9602 -206921,CCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.1252324,21706 -206929,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1520556,19917 -206940,COc1cc2c3nc4n(c(=O)c3n(CC(=O)NCC3CCCO3)c2cc1OC)CCS4,0,0.24044357,13413 -206944,CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccco2)cc1,0,0.2380906,13580 -206953,CC(C)C(C(=O)NCC1CCCO1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.07580211,23744 -206966,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O,0,0.32353196,8570 -206979,CCc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.1250519,21714 -206982,Cc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.12959684,21440 -206986,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.15051432,20018 -206999,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(C)c2)CC1,0,0.32363883,8559 -207007,Cn1c(SCCN2CCCC2)nnc1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11763951,22121 -207017,CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.1344107,21168 -207020,COCC(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.11450271,22287 -207034,Cc1cccc(NC(=O)CSc2ncnc3sc(C)cc23)c1,0,0.32707992,8381 -207035,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)no1,0,0.22487178,14480 -207119,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccccc1)NC1CCCCC1,0,0.16302925,19109 -207133,CC(C)(C)n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.29626566,9913 -207157,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CCCC1,0,0.16956596,18635 -207177,CCc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1,0,0.25649598,12294 -207199,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1,0,0.23483925,13819 -207203,CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.19478558,16711 -207213,CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.2105847,15451 -207225,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1)NC1CCCC1,0,0.1354786,21088 -207245,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.14879699,20146 -207254,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1ccccc1C(F)(F)F,0,0.13706695,20968 -207265,Cc1cccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)c1,0,0.15263355,19870 -207296,CNC[C@H](NC[C@@H](NCCCc1ccccc1)c1ccccc1)[C@H](C)O,0,0.39156887,5957 -207307,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.11156811,22435 -207309,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.028449565,24135 -207314,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(C)c4)C(=O)N23)cc1,0,0.13793077,20914 -207326,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.03668467,24124 -207337,COc1cccc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c12,0,0.5914897,1853 -207347,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.19898735,16386 -207359,CC(C)C[C@@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.16646783,18864 -207364,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.34339076,7691 -207365,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.26721662,11607 -207400,Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1,0,0.12607057,21652 -207401,Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1C,0,0.14521559,20381 -207407,COc1cccc(C(=O)NCCNC(=O)c2ccc(C)nc2)c1,0,0.27512264,11116 -207410,CC1CN(S(=O)(=O)c2ccc(F)cc2)C(C)N1C(=O)N1CCOCC1,0,0.12206988,21899 -207411,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.14357951,20503 -207415,CCc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.22000284,14829 -207421,O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccncc2)c1,0,0.23619694,13710 -207426,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCN1CCOCC1,0,0.3054552,9433 -207428,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1O,0,0.4909544,3402 -207435,O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.18664733,17343 -207440,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1F,1,0.55795175,2284 -207442,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)cc1Cl,0,0.16984576,18613 -207453,O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1,1,0.48173386,3592 -207462,CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1,0,0.18606257,17379 -207478,CC(/C=C1\SC(=S)N(CCC(=O)Nc2cccc(C(=O)O)c2)C1=O)=C\c1ccccc1,0,0.31568646,8949 -207482,CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1,0,0.43174133,4743 -207500,COc1cc(COC(=O)c2cnc(C)cn2)c(OC)cc1Br,0,0.264176,11819 -207501,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.16139239,19248 -207518,Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.13845706,20877 -207525,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.13057269,21383 -207532,CC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.1375998,20938 -207544,O=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1,0,0.34786525,7503 -207549,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.30108684,9672 -207556,COc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1,0,0.14510736,20393 -207565,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.17228115,18407 -207574,COCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccoc1C,0,0.17687464,18054 -207592,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F,0,0.17162985,18470 -207600,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.19808346,16461 -207643,CCc1cc2cc(C)ccc2nc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.39591053,5809 -207664,O=C(c1ccc(F)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.34069148,7793 -207682,CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.11112698,22449 -207687,CC(=O)c1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.1236639,21799 -207698,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2cnc3ccccc3c2)cc1Cl,0,0.20230018,16144 -207717,COc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.13999763,20767 -207729,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCCc1ccccc1,0,0.14153384,20656 -207738,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.22002396,14826 -207755,Cc1cc(C(=O)OCC(=O)c2ccccc2)c2ccccc2n1,0,0.37779555,6385 -207761,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.19102536,17003 -207765,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.1082628,22573 -207776,CCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.44482526,4413 -207777,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)C=C1,0,0.24675506,12974 -207782,Cc1cccc(C)c1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.26199314,11959 -207796,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)c1,0,0.087284915,23423 -207806,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1)c1ccco1,0,0.075870045,23743 -207808,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)ccc1O,0,0.106460944,22668 -207817,CC(C#N)Sc1ncnc2sc(-c3ccccc3)cc12,0,0.6042641,1692 -207819,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)C2)c1,0,0.09761662,23022 -207835,CCCc1cc2nnc(SCC(=O)N(C)C3CCCCC3)n2c(N)n1,0,0.09683626,23058 -207860,Cc1cc(NC(=O)CCC(=O)N(Cc2cccnc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1,0,0.1080492,22583 -207878,Cn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,0,0.098342635,22997 -207886,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1F,0,0.14670746,20276 -207903,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccccn1,0,0.28460643,10531 -207912,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.18101542,17760 -207913,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.15905365,19423 -207921,Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.13760135,20937 -207924,Cc1cccc(-c2ocnc2C(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.3053375,9439 -207925,Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)cc1,0,0.54247326,2512 -207935,CCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc(C)c3C)cc2)CC1,0,0.22672151,14370 -207948,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2nnc(C)s2)C1=O,0,0.37389705,6518 -207957,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC1,0,0.21787739,14970 -207958,O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1,0,0.1532086,19827 -207960,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.17371342,18292 -207976,CCCc1nnc(NC(=O)c2cc3ccccc3o2)s1,1,0.33870676,7891 -207980,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCC1,0,0.09620304,23083 -207989,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.27286398,11264 -207997,CCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.33416587,8097 -208017,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1,0,0.3437638,7671 -208046,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1)NC1CCCC1,0,0.13450931,21156 -208054,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.44534442,4397 -208082,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.26739168,11593 -208090,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1,0,0.14747968,20231 -208096,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)c1,0,0.17958878,17865 -208108,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(F)cc1,0,0.19426312,16751 -208111,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.41517633,5227 -208112,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.44526485,4400 -208121,O=C(CSc1nnc(-c2cccc(F)c2)o1)NC1CCCC1,0,0.11439691,22292 -208123,COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)c1,0,0.09125209,23289 -208143,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(F)cc2)n1C,0,0.10305451,22813 -208148,CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1,0,0.35421714,7262 -208150,O=S(=O)(NCc1cccnc1)c1ccc(Cl)c2ccccc12,0,0.37007952,6676 -208159,CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.11388962,22325 -208169,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccccn1,0,0.24709275,12946 -208178,COc1cc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc(OC)c1OC,0,0.73939633,551 -208187,COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.095987126,23091 -208196,CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.06559158,23947 -208206,CCOc1ccc(C(C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16221428,19172 -208209,CCOCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.12723668,21575 -208219,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.21235034,15335 -208232,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.34557518,7602 -208239,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccccc1,0,0.2847339,10527 -208254,Cc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1,0,0.11989234,22008 -208263,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCC1CCCO1,0,0.13255474,21285 -208275,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F)NCc1ccco1,0,0.28703234,10404 -208289,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1,0,0.11982187,22013 -208311,O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2N1,0,0.25120914,12639 -208336,CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12,0,0.56482387,2191 -208342,O=C(CSc1nc2ccccc2nc1N1CCOCC1)Nc1ccccc1F,0,0.22989607,14147 -208358,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1OCC,0,0.17669567,18062 -208372,O=C(CCC(=O)N1CCOc2ccccc21)NCc1ccccn1,0,0.12929256,21455 -208386,COc1ccccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.34120166,7773 -208393,COc1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.3062396,9389 -208395,O=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.19078867,17019 -208397,C[C@@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.48556796,3509 -208398,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.41273808,5294 -208408,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1-c1ccccc1,0,0.7989479,286 -208410,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1C)=C\c1ccccc1,0,0.6417882,1271 -208419,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1,0,0.06511908,23956 -208434,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)n1sc2ccccc2c1=O,0,0.1734512,18315 -208440,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1,0,0.32822374,8328 -208459,COc1cc(OC)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1Cl,0,0.36918467,6707 -208462,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)c(=O)[nH]c4cc3C)CC2)cc1,0,0.2642409,11812 -208465,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)n(C)c(=O)c(=O)n2C,0,0.08217837,23582 -208471,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1C,0,0.30101734,9673 -208474,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccc(Cl)cn23)cc1,0,0.56701595,2159 -208482,CC(C)c1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.121027865,21942 -208494,COc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.16089943,19284 -208511,CCOc1ccccc1N(CC)C(=O)c1nn(C)c2c1CSc1ccccc1-2,0,0.6500952,1197 -208527,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.296274,9911 -208540,CCc1ccc(S(=O)(=O)Nc2cc3c(cc2C)n(C)c(=O)n3C)cc1,0,0.23747756,13626 -208546,Cc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1,0,0.38807747,6070 -208562,CC(NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.0753983,23749 -208571,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)on1,0,0.28298923,10634 -208604,CC(CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.22200504,14682 -208610,Cc1nn(CC(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.22140041,14721 -208617,CCC(C(=O)NCCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.23014617,14130 -208618,CCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1,0,0.2842787,10552 -208632,COc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1,0,0.39573503,5818 -208633,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.35305828,7311 -208645,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)cc1,0,0.14835554,20174 -208647,COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1,1,0.3571617,7154 -208670,CC(NC(=O)Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.21329671,15268 -208674,COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)C1CC1,0,0.4348017,4670 -208691,COc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.50989383,3046 -208697,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)n2)cc1,0,0.12065645,21967 -208712,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCC(C(N)=O)CC4)nc(C)c3c2C)cc1,0,0.20986828,15524 -208720,Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(C)CC4)ncc3c2c1,0,0.28426018,10555 -208738,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2)c(C)n(C)c1C,0,0.28066668,10789 -208767,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)cc1,0,0.3903323,6000 -208783,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.096149795,23084 -208792,Cc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)cc1C,0,0.35048115,7404 -208801,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.2538586,12457 -208804,COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1,0,0.40116733,5668 -208865,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.18478714,17468 -208878,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)CC1,0,0.14963509,20093 -208891,O=C1CCSc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1,0,0.27856594,10900 -208896,CC1CCN(S(=O)(=O)c2ccc3nc(N4CCN(c5ccccc5)CC4)ccc3c2)CC1,0,0.29583448,9936 -208915,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccco2)on1,0,0.5657194,2176 -208921,O=C(NC1CCCCC1)c1cc(-c2ccccc2O)on1,0,0.35946384,7067 -208923,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(C(C)C)on1,0,0.4918456,3383 -208937,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.2819477,10710 -208946,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)cc1,0,0.27003005,11417 -208953,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.14880414,20144 -208958,CCCN1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.19446951,16733 -208961,Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cc(C)on3)c2)on1,0,0.574663,2056 -208998,O=C(COc1nsnc1N1CCOCC1)Nc1ccc(Br)cc1,0,0.22345866,14591 -209005,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.052709628,24082 -209012,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)c1,0,0.26596943,11703 -209028,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1c(F)ccc([N+](=O)[O-])c1F,1,0.31915942,8779 -209046,O=C(NCCCN1CCOCC1)C1CCCN(S(=O)(=O)N2CCCCC2)C1,0,0.19297841,16850 -209059,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)c[nH]1,0,0.2614382,11997 -209062,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CC(=O)Nc4ccccc43)c2)on1,0,0.76708186,409 -209070,CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2,0,0.6601447,1113 -209074,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2,0,0.19632658,16605 -209076,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C,0,0.22882059,14219 -209091,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)n2[nH]1,0,0.3111127,9145 -209096,CCOc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.41804463,5136 -209124,Cc1ccn(CCC(=O)N2CCc3ccccc32)n1,0,0.26907587,11483 -209146,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c(OC)c1,0,0.10182492,22852 -209152,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3)C2)C1,0,0.14774568,20218 -209155,CCc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2F)cc1,0,0.17558926,18138 -209159,CC1CC(C)CN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)C1,0,0.07297329,23803 -209167,CCOc1cc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc(OCC)c1OCC,0,0.3248777,8493 -209168,COc1cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc(OC)c1OC,0,0.47267476,3764 -209181,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCc1ccccn1,0,0.29949775,9745 -209186,CCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.25382477,12459 -209188,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(NC(=O)C3=C(C)OCCS3)c2)C1,0,0.20629884,15815 -209189,CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)SCCO1,0,0.23079696,14088 -209200,COc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1OC,0,0.29701027,9885 -209223,N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.14288661,20545 -209237,COc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1,0,0.65551794,1146 -209246,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCCCC3)c1)c1ccccc1O2,0,0.2606761,12038 -209247,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.3146458,9006 -209254,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(Br)cc1,0,0.1079863,22587 -209257,CCc1nn(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc3occc3n12,0,0.17267214,18380 -209270,CC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2ccccc2S1,0,0.088591695,23376 -209271,COc1ccc(CCNS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.26120585,12012 -209272,CC1CCCCN1S(=O)(=O)c1csc(C(N)=O)c1,0,0.19195196,16940 -209273,NC(=O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cs1,0,0.2319584,14013 -209276,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1OC,0,0.29639646,9907 -209277,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.0653311,23952 -209290,COc1ccc(/C=C2/Sc3ccc(C(=O)N4CCOCC4)cc3NC2=O)cc1OC,0,0.50569075,3125 -209330,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c(OC)c1,0,0.20973651,15530 -209333,Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccc(F)cc1,0,0.15051942,20017 -209335,COc1ccc(OC)c(S(=O)(=O)NCc2nc3nc(C)cc(C)n3n2)c1,0,0.28888312,10308 -209338,Cc1cccc(CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.10053694,22912 -209339,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.23504148,13796 -209353,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.20087074,16245 -209369,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccc(C)cc1,0,0.16037016,19322 -209370,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccc(C)cc1,0,0.19835043,16435 -209377,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2)CC1,0,0.14189504,20620 -209378,COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.1513027,19973 -209395,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(OCC)cc4)cc3c2=O)CC1,0,0.40902424,5420 -209396,CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1,0,0.36380482,6896 -209406,Cc1cccc(C)c1OCC(=O)N/N=C/c1cccnc1,0,0.23563649,13763 -209429,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.19589016,16635 -209434,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1,0,0.20892355,15597 -209446,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.35064745,7394 -209448,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.42950144,4811 -209465,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.19323386,16828 -209472,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O,0,0.20995918,15513 -209474,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.1786765,17927 -209481,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(Cl)cc1,0,0.1716315,18468 -209483,CCC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.061535224,23997 -209499,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.10706321,22632 -209502,O=C(NCC1CCCO1)c1ccc(F)c2ccccc12,0,0.2734794,11220 -209561,COc1ccc(CNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1,0,0.4818772,3590 -209584,O=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccccc1Cl,0,0.13023746,21397 -209599,CN(C)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.3272222,8374 -209602,Cc1cc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)no1,0,0.6565747,1139 -209604,CC1CCCCC1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.20627117,15818 -209606,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.24034743,13419 -209625,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2ccccc2Cl)c1,0,0.19304015,16845 -209632,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)cc1OC,0,0.11193471,22411 -209645,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1,0,0.21384105,15237 -209647,Cc1ccccc1NC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.32617843,8423 -209651,Cc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.23063852,14098 -209652,Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(Cl)c1,0,0.30789974,9299 -209656,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)CC3)cc2CC1C,0,0.16017681,19335 -209663,O=Cc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12,0,0.35108015,7374 -209675,CC(=O)n1ccnc1,0,0.23127143,14060 -209683,CC(=O)c1cccc(NC(=O)CCn2c(=S)oc3ccccc32)c1,0,0.15146877,19960 -209706,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0,0.67697024,976 -209725,Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1C(=O)NCC(C)C,0,0.21115632,15415 -209750,COc1ccc(CNC(c2ccccc2)c2ccc(Cl)cc2)cc1,0,0.62152034,1478 -209751,CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1,0,0.5917717,1849 -209760,CN(CCCC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24273452,13254 -209778,CCCCc1nc2cc(C(=O)N(C)CCc3cn[nH]c3)ccc2o1,0,0.25600705,12338 -209781,O=C(NCCc1cccc(F)c1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.08754969,23417 -209793,COc1cccc(C2N(Cc3ccccc3)C(=O)C2(F)F)c1OC,0,0.3688087,6716 -209801,Cc1ccc(OCc2cc(C(=O)NCCc3cccnc3)no2)cc1C,0,0.4517879,4245 -209808,CSc1ccccc1OCc1cc(C(=O)NC2CCOC2)no1,0,0.24930225,12789 -209829,Cc1cc(Cl)c2oc(C(=O)N(C)Cc3nccn3C)c(C)c2c1,0,0.391933,5946 -209856,O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCCC1,0,0.29079923,10213 -209873,O=C1CCC(C(=O)N2CCOCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.0923079,23243 -209877,COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.16530018,18953 -209882,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.08788328,23405 -209885,Cc1c(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccccc12,0,0.2076833,15694 -209891,Cc1cccc(C)c1OCc1cc(C(=O)NC2CCC(O)CC2)no1,0,0.28900924,10297 -209894,CCCc1ccc2oc(C(=O)N(C)Cc3nccs3)c(C)c2c1,0,0.28893116,10303 -209901,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1,0,0.23678851,13678 -209912,CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1,0,0.20526679,15897 -209914,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCN1CCCC1=O,0,0.1077069,22606 -209926,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccoc3)cc2)n1,0,0.07001183,23860 -209938,O=C(CNC(=O)c1ccc(Br)o1)NCC1CCCO1,0,0.10044378,22919 -209966,CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.11606806,22209 -209969,COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cc1,0,0.25322214,12498 -209988,Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,0,0.21647498,15056 -210009,Cc1cc(C)n(CCC(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n1,0,0.1598639,19357 -210031,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.15488866,19704 -210044,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.19289719,16857 -210047,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2C)CC1,0,0.23174445,14025 -210054,COc1cc(C(=O)NCc2ncccc2C)ccc1OC1CCN(C(C)=O)CC1,0,0.08863976,23375 -210076,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)n[nH]1,0,0.25964025,12116 -210077,COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)o1,0,0.29816094,9818 -210091,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1,0,0.39019588,6003 -210097,CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CCC3)cc1,0,0.45259267,4224 -210099,Cc1ccc(CNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.20156306,16193 -210106,CCCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.2836914,10586 -210107,CN(C)c1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.15687457,19564 -210132,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(C3CCCC3)CC2)no1,0,0.22104067,14748 -210149,O=C(CC1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.14552905,20363 -210155,CN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.2435736,13197 -210168,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccncc2)cc1,0,0.45471758,4165 -210170,Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc1C,0,0.28427684,10553 -210172,O=C(c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)cc1)N1CCCCC1,0,0.19924848,16370 -210174,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1OC,0,0.14165927,20644 -210189,Cc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.32915995,8291 -210192,COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC,0,0.45988205,4059 -210210,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)s2)CC1)c1ccccc1,0,0.23711042,13648 -210258,COc1ccc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1,0,0.23120351,14065 -210277,COc1ccc(CNC(=O)CCCn2ncn3c(cc4occc43)c2=O)cc1,0,0.19342425,16813 -210282,COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)s1,0,0.24755497,12915 -210287,Cc1sccc1/C=N/NC(=O)c1ccco1,0,0.43697953,4614 -210293,Cc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1,0,0.1827668,17607 -210300,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.1419454,20615 -210310,Cc1nn(C)c(Cl)c1CN1CCCC(C(=O)Nc2ccc(-c3cscn3)cc2)C1,0,0.3655514,6833 -210316,O=C(Nc1cccc(Br)c1)c1cccc(OC(=S)N2CCOCC2)c1,0,0.27261102,11277 -210319,O=C(NCCN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12,0,0.35252395,7329 -210323,COC1CCN(Cc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3ccc(Cl)cn23)CC1,0,0.275562,11094 -210325,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)CC2)c1,0,0.2626228,11922 -210333,COc1cc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)ccc1F,0,0.15831225,19477 -210374,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.18185565,17690 -210379,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,0,0.17259097,18387 -210399,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1,0,0.19218175,16920 -210429,COc1ccccc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.21816272,14956 -210437,Cc1ccc(CCN2CC(C(=O)NCCCN3CCCCC3)CC2=O)cc1,0,0.09458143,23155 -210447,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OC,0,0.17043565,18558 -210489,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1,0,0.12647364,21626 -210500,O=C(COC(=O)Cn1nnc2ccccc21)NC1CCCC1,0,0.117966376,22106 -210522,Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.21965471,14856 -210528,COc1cccc(-n2nnnc2SCC(=O)NC2CCCCC2)c1,0,0.19816515,16455 -210531,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cc1,0,0.320886,8698 -210532,O=S(=O)(c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.24579178,13046 -210559,O=C(CSc1nnnn1C1CCCC1)N1CCCCC1,0,0.12775207,21539 -210567,O=C(CSc1nnc(-c2ccccn2)o1)Nc1cccc(Cl)c1,0,0.2891975,10288 -210576,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1cccs1,0,0.15821335,19486 -210594,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1,0,0.32085127,8701 -210598,O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)c1)c1ccccc1,0,0.15632503,19601 -210600,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N,0,0.28304052,10632 -210601,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)c1OC,0,0.20291966,16104 -210602,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.35700467,7164 -210614,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.3211335,8683 -210615,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCC1,0,0.32635468,8408 -210655,COc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cn2)cc1,0,0.27651915,11038 -210659,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.12938379,21451 -210674,O=C(Nc1nccs1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.19294056,16851 -210685,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2F)CC1,0,0.25291842,12520 -210699,COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.22993423,14144 -210707,COc1cccc(CN(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c1,0,0.15454474,19715 -210725,CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20496401,15930 -210742,COCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.08497516,23507 -210744,CCCc1nnc(SCC(=O)NC2CC2)n1C,0,0.11511727,22247 -210745,COc1ccc(C(=O)C2CCN(CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.2171256,15016 -210746,Cc1ccc(CNC(=O)C(CC(C)C)OC(=O)c2ccco2)cc1,0,0.080204174,23620 -210748,COc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)cc1,0,0.366629,6795 -210751,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(F)c1,0,0.39209762,5940 -210757,CCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.19823903,16441 -210763,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC,0,0.18259525,17621 -210765,CCCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.21763805,14983 -210780,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.2633848,11867 -210785,CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.3633013,6916 -210797,Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.17418572,18245 -210816,CC1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.16563399,18920 -210819,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C)no1,0,0.5831446,1951 -210823,CCc1c(C)nc(SCC(=O)NC2CCCC2)[nH]c1=O,0,0.09391673,23182 -210836,O=C(NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccco1,0,0.12069145,21966 -210841,COc1ccccc1C(=O)NCCCNC(=O)c1cnccn1,0,0.23260689,13961 -210851,O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCCC1,0,0.16943364,18642 -210860,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C,0,0.12217623,21894 -210863,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1Cl,0,0.12024711,21987 -210866,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccccc3Cl)ccc21,0,0.518139,2890 -210869,COc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1,0,0.08747211,23419 -210881,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1,0,0.04841814,24097 -210901,COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c1,0,0.18937477,17124 -210910,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nncs4)CC3)CC2=O)cc1,0,0.18079531,17778 -210937,CCCNC(=O)CS(=O)(=O)c1ccccc1,0,0.15536211,19671 -210938,COc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1,0,0.4803184,3616 -210962,CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.13675338,20994 -210976,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.19796714,16471 -210986,COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,0,0.18961886,17101 -210988,CCc1nnc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.17458078,18215 -211004,O=C1CC(C(=O)N2CCCc3ccccc32)CN1c1ccc(F)cc1,0,0.21186373,15366 -211014,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.07175831,23832 -211054,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.17747344,18020 -211055,COc1cc(NC(=O)C/C(C)=N/NC(=O)c2ccccn2)c(OC)cc1Cl,0,0.35317168,7302 -211085,CCOc1ccc2nc(SCC(=O)NC3CCCCC3)[nH]c2c1,0,0.14251658,20575 -211090,O=C(NCc1ccc(F)cc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.21764393,14981 -211095,O=C(COc1ccccc1Cl)N1CCc2ccccc21,0,0.22713538,14346 -211102,Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.42462957,4939 -211106,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1cccs1,0,0.5020081,3206 -211110,CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1,0,0.12396457,21783 -211112,COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.34750465,7522 -211117,CC(=O)Nc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.19850452,16424 -211121,O=C(CCS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,1,0.57001716,2120 -211129,COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.19283007,16866 -211132,COCCN(C(=O)CCC(=O)Nc1nccs1)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.09047829,23314 -211140,CC1CCN(C(=O)CSc2nnc(-c3ccccc3F)o2)CC1,0,0.083557054,23538 -211144,CC(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.07420669,23775 -211150,O=C(NC1CCN(C(=S)Nc2ccccc2Cl)CC1)C1CCCCC1,0,0.16767833,18771 -211163,C/C(=N\NC(=O)c1ccccc1O)C1CC1,1,0.8100085,257 -211171,COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)c1,0,0.20487621,15937 -211199,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.10009368,22937 -211237,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16754602,18782 -211238,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCN(C)C[C@@H]3C(C)C)cc2)CC1,0,0.09239285,23237 -211241,COc1ccc(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.09978798,22949 -211254,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)C(=O)NC1CCCCC1,0,0.17534128,18159 -211262,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2829314,10642 -211273,CC1CN(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)N1CCOCC1,0,0.101117134,22886 -211278,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCCn1ccnc1,1,0.11312627,22365 -211300,Cc1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12,0,0.18990372,17084 -211302,Cc1nnc(SCC(=O)NC2CCCCC2)[nH]c1=O,0,0.068214625,23908 -211305,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1Cl,0,0.08504458,23504 -211338,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c(C)c1,0,0.15880635,19439 -211343,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1C(F)(F)F,0,0.28841442,10333 -211352,COc1ccccc1NC(=O)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.16126607,19263 -211359,COC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1,0,0.14464134,20431 -211373,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1=NCCS1,0,0.08730292,23422 -211378,Cc1ccc(C)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.16714965,18814 -211391,Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.17888029,17911 -211396,CC(C)C1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,0,0.12162745,21916 -211406,CC1CCN(C(=O)/C(=C\c2ccccc2F)NC(=O)c2ccccc2)CC1,0,0.20161086,16190 -211424,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)no1,0,0.45812365,4095 -211426,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1,0,0.25174624,12595 -211429,CC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.17457756,18216 -211437,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC,0,0.26882666,11500 -211445,O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc2c(c1)OCCO2,0,0.31418976,9028 -211451,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1F,0,0.15561761,19648 -211482,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1cccs1,0,0.15772505,19518 -211512,CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.08589442,23484 -211514,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.14211303,20597 -211533,CCOc1ccccc1N1CC(C(=O)Nc2ccccc2CC)CC1=O,0,0.2920551,10141 -211543,CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1,0,0.050080564,24091 -211567,Cc1ccccc1C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.21905643,14902 -211569,CC(C)CCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.17873693,17924 -211589,COc1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.17184006,18445 -211590,COc1ccccc1NC(=O)CSc1nnnn1C1CCCCC1,0,0.17212301,18417 -211601,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(Cl)cc1,0,0.07016916,23855 -211604,CC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.1386565,20855 -211612,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.22418946,14541 -211614,O=C(CN1CCC(NC(=O)c2ccccc2Cl)CC1)NCc1ccccc1,0,0.20568222,15864 -211634,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cccs2)cc1OC,0,0.35428265,7259 -211639,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1C,0,0.3235766,8566 -211649,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,0,0.7236308,641 -211663,O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1ccco1)c1ccccc1,0,0.09820649,22998 -211673,CCc1cc2cc(C)ccc2nc1SCC(=O)NC1CCCC1,0,0.26770502,11579 -211686,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.15542874,19665 -211694,CC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.17127165,18498 -211706,CC(C)(C)C1CCC(=O)N(CCC#N)CC1,0,0.23235056,13981 -211709,Cc1ccc(SCCN2CCC(O)CCC2=O)cc1,0,0.14179964,20631 -211747,Cc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)cc1,0,0.20804778,15663 -211748,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.33990678,7830 -211757,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1OC(=O)Nc1ccccc1)[C@@H]23,0,0.22326581,14601 -211765,CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.14155301,20654 -211782,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2,0,0.778636,362 -211790,CCN1C(=NCc2ccco2)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.22477484,14493 -211792,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1,0,0.066579,23938 -211816,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1,0,0.1313677,21342 -211819,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)CC1,0,0.1864479,17357 -211828,COc1cccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1,0,0.25551298,12363 -211833,CC(C(=O)NCc1ccc(F)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20558056,15871 -211863,CCOC(=O)C1CCCN(C(=O)c2cc3cc4ccc(OC)cc4nc3o2)C1,0,0.3761773,6431 -211891,COc1ccc(-c2ocnc2C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.57061934,2110 -211908,CCOc1ccc(CCNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OCC,0,0.17927282,17882 -211927,CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,0,0.28997397,10255 -211939,O=C(NCCc1ccccc1)C1CCCN(c2cnccn2)C1,0,0.20190273,16168 -211951,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.13185701,21313 -211964,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1,0,0.16143377,19243 -211967,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(NC(C)=O)cc3)cc2NC1=O,0,0.13150282,21329 -211991,CCc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2cc3occc3n12,0,0.14039895,20743 -212009,Cc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1,0,0.20855418,15623 -212014,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.3528043,7317 -212023,CN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,0,0.17176338,18455 -212037,COc1ccccc1CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13859151,20861 -212040,COc1ccc(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1,0,0.27520818,11111 -212060,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1,0,0.1317808,21317 -212061,CCOc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,1,0.31742626,8866 -212070,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1,0,0.48261526,3575 -212075,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1F,0,0.11345357,22348 -212081,CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.07313172,23799 -212084,O=C1CCC[C@@H]2Cc3[nH]c4c(Cl)ccc(Cl)c4c3[C@@H]3CCN1[C@H]23,0,0.40857196,5435 -212088,C[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.17005152,18588 -212091,CCCn1c(C(C)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.73843956,559 -212107,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1C,0,0.1973005,16536 -212114,CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1,0,0.35211107,7345 -212130,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1,0,0.6760283,988 -212141,CN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.18223473,17658 -212149,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.10631654,22672 -212153,COc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.20348783,16053 -212187,CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.3955895,5822 -212196,CC(C)(C)C1CCC(=O)N(CCSc2ccccc2)CC1,0,0.1527145,19865 -212204,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)ncn3n2)cc1,0,0.32927614,8287 -212236,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.37519273,6462 -212249,Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(CN4CCCC4)c3)c2)on1,0,0.6123792,1591 -212250,O=S(=O)(NCc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)cc1,0,0.5680622,2147 -212267,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.26813897,11545 -212274,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccc(Cl)cc4)cc1c32,0,0.32308668,8597 -212282,CC1CN(C(=O)CCC(=O)N2CCOCC2)c2ccccc2O1,0,0.12528569,21701 -212308,COc1ccccc1NC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.27178973,11320 -212316,O=C(CNS(=O)(=O)c1cccs1)NCCc1ccc(Cl)cc1,0,0.14891024,20132 -212323,COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1,0,0.12964155,21437 -212378,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12,0,0.26174676,11977 -212385,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.58276343,1957 -212395,CC1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1,0,0.12586237,21659 -212401,O=S(=O)(NCc1ccccc1Cl)c1ccc(-n2cccn2)cc1,0,0.29777566,9839 -212406,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1F,0,0.1765153,18073 -212422,CCC1CCC(C(=O)NC(C(=O)NCCN2CCOCC2)C(C)C)CC1,0,0.13610305,21039 -212433,CCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.3362049,8003 -212447,Cc1cccc(C)c1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,0,0.363805,6895 -212455,Cc1ccc(S(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.21610366,15088 -212463,CC(C)(C)n1nc2c(c1NC(=O)c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.33050433,8237 -212466,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2NC1=O,0,0.39654335,5787 -212487,CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1,0,0.65157354,1185 -212498,CC(NC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12)c1ccccc1,0,0.26421446,11814 -212508,COC(=O)c1cc(S(=O)(=O)NCCc2sccc2C)c[nH]1,0,0.15744653,19537 -212513,COc1cccc(CNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c1OC,0,0.21963874,14858 -212561,Cc1ccc(CN2CCSc3ccc(C(=O)NCCCN4CCN(C)CC4)cc32)cc1,0,0.40938666,5408 -212567,Cc1ccc(CN2CCSc3ccc(C(=O)N4CCOCC4)cc32)cc1,0,0.19222623,16914 -212573,CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1,0,0.2791534,10872 -212579,COc1ccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1,0,0.22385731,14566 -212594,CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccc(F)cc2s1,0,0.47202462,3775 -212605,COc1ccc2oc(=O)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2c1,0,0.27484816,11132 -212629,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.30180776,9628 -212630,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)c1C,0,0.36848634,6724 -212635,CCOc1ccc(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.18242683,17640 -212642,COc1cccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.2263968,14385 -212645,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1,0,0.46724108,3876 -212646,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.13278867,21268 -212666,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C,0,0.18898468,17166 -212669,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)n1C,0,0.18723607,17293 -212672,Cc1cc(C)n(C(C)CC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.12204577,21900 -212674,CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1OCC,0,0.2924905,10116 -212689,CCc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.23174948,14024 -212698,COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.22751579,14315 -212710,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc5c(c4)OCCO5)c(=O)[nH]3)CC2)c1,0,0.122891136,21848 -212714,Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)c(C)c1,0,0.28295457,10640 -212722,Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1,0,0.3602251,7042 -212741,CCC(C(=O)NC1CCCCCC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.12984724,21425 -212763,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCCCC4)CC3)cc2CC1C,0,0.15312587,19833 -212766,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.20622452,15820 -212781,CCN1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.3217686,8650 -212786,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(Cl)c1,0,0.31127644,9135 -212804,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2OCC)n(C)c(=O)n3C)CC1,0,0.20521006,15902 -212823,CCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC,0,0.1703598,18564 -212824,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)co1,0,0.3793601,6343 -212829,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC,0,0.21848962,14939 -212834,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1,0,0.13161515,21327 -212846,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)cn1C,0,0.19252102,16889 -212851,COc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.16327809,19093 -212859,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1,0,0.27486104,11131 -212865,COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1OC,0,0.24272913,13255 -212870,CCc1nn(CCCC(=O)N2CCC(C)CC2)c(=O)c2cc3occc3n12,0,0.13285796,21259 -212871,CCc1nn(C(C)C(=O)NCc2cccc(OC)c2)c(=O)c2cc3occc3n12,0,0.15713768,19549 -212910,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1F,0,0.13748157,20944 -212912,COc1ccc(Cl)cc1NC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.23311272,13933 -212929,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.24691589,12961 -212932,Cc1nn(CC(=O)N2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.24894214,12821 -212934,CCCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(OC)cc2)CC1,0,0.27058512,11381 -212951,CCN1CCN(C(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)CC1,0,0.28086695,10774 -212954,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1,0,0.2320102,14004 -212977,CCCN(C(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3)c1cccc(C)c1,0,0.47101176,3797 -212979,CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccco4)cc3)nc2s1,0,0.27729183,10989 -212994,COc1cc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc(OC)c1,0,0.24360228,13195 -213001,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)cc1,0,0.29684055,9890 -213014,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccs1,0,0.20727995,15739 -213016,CCOC(=O)c1c(S(=O)(=O)N(C)Cc2ccco2)c(C)n(C)c1C,0,0.27753308,10971 -213035,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(F)cc4F)CC3)n2)cc1,0,0.24970317,12757 -213048,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.30313367,9555 -213053,O=S(=O)(Nc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)cc1,0,0.6201254,1496 -213069,Cc1ccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.13096228,21361 -213077,CCCc1cc(C(=O)Nc2ccc(CC)cc2)no1,0,0.21635817,15066 -213081,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1,0,0.32822374,8329 -213083,CN(C)Cc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.40216714,5635 -213084,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(Br)cc2)nnn1-c1nonc1N,0,0.5990759,1746 -213088,CN(C)Cc1c(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)nnn1-c1nonc1N,0,0.38879097,6044 -213090,Cc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)o1,0,0.68620336,906 -213105,CC(NC(=O)C1CCN(c2nnc(N3CCCC3=O)s2)CC1)c1ccccc1,0,0.12983066,21426 -213106,CCCN1CCN(CCCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.25818032,12196 -213117,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1,0,0.23505047,13794 -213125,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCC1,0,0.20630948,15814 -213132,O=C(NCCc1c[nH]c2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.35505676,7235 -213143,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.18590958,17390 -213145,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.13411357,21194 -213168,COc1ccccc1CNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.342306,7738 -213180,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C,0,0.19500886,16699 -213183,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.19284193,16865 -213185,Cc1cccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)c1C,0,0.21297975,15298 -213216,CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.18521829,17434 -213218,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccc3)CC1)CCO2,0,0.20639756,15808 -213233,COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.3033769,9540 -213234,COc1ccc(OC)c(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1,0,0.318756,8799 -213248,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCc1ccco1,0,0.13809207,20902 -213296,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1Cl,0,0.26358458,11856 -213323,CCCN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1,0,0.077405974,23702 -213324,COc1ccc(CN2C[C@H](C)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1,0,0.20433983,15984 -213327,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1C,0,0.5932244,1832 -213329,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccccc1,0,0.2808189,10778 -213335,Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c(C)c1,0,0.15427677,19744 -213367,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCOCC3)C2)C1,0,0.16355166,19065 -213376,COc1ccc(OC)c(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.5027349,3192 -213385,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1,0,0.122344665,21886 -213412,CCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.09588747,23099 -213426,COc1ccc(CC(=O)NNC(=O)c2ccco2)cc1,0,0.18096536,17763 -213427,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.25566238,12355 -213443,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.36829054,6737 -213448,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1,0,0.32755524,8354 -213450,COc1cccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.35035595,7408 -213465,CC(C)CN(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.09457472,23157 -213466,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC,0,0.12191723,21903 -213473,O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.18871607,17192 -213475,Cc1cc2c(cc1S(=O)(=O)NCc1ccc(Cl)cc1)OCC(=O)N2,0,0.19866328,16408 -213495,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.22885428,14216 -213498,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)cc1,0,0.3263994,8404 -213501,COc1ccc(NC(=O)COc2nsnc2N2CCOCC2)c(OC)c1,0,0.16939649,18645 -213504,CC1CC(C)CN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,0,0.20620467,15821 -213516,CC1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.20736486,15729 -213518,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.1496461,20091 -213523,CC1CCCC(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1C,0,0.21617596,15085 -213526,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccco4)CC3)cc2CC1C,0,0.19912976,16378 -213541,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1cccc(C)c1,0,0.24223864,13287 -213565,COc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCC3C)c(C)o2)cc1OC,0,0.10484032,22741 -213587,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1Cl,0,0.20649329,15800 -213596,COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,0,0.4646592,3952 -213598,CCCCC[C@H]1CN(Cc2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.1954318,16670 -213621,COc1cccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.22171654,14699 -213623,CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccccc1O,0,0.74277353,524 -213646,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.38979056,6015 -213649,COc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.15222639,19904 -213669,COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)cc1,0,0.15015107,20042 -213670,COc1cccc(-c2cc(C(=O)NC3CCCCC3)no2)c1,0,0.2993147,9756 -213678,O=C(NCc1ccccc1F)C1CCCN(c2cnccn2)C1,0,0.16465807,18995 -213694,O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.14572778,20347 -213729,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.36447394,6875 -213744,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCc1ccccc1,0,0.26485422,11768 -213768,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,0,0.24689241,12964 -213771,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.16048884,19316 -213794,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.27702418,11002 -213803,Cc1ccc(CN(C)C(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.09726462,23037 -213807,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.09170545,23268 -213810,COc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.23733768,13637 -213836,CSc1ccccc1OCc1cc(C(=O)N2CCCC2c2nonc2C)no1,0,0.28146625,10742 -213850,O=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.11289888,22373 -213855,COc1ccc(OC)c(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,0,0.19054818,17039 -213859,CSc1ccc(C(=O)C2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.120604135,21971 -213866,Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)N1CCOCC1,0,0.17855357,17936 -213883,Cc1ccccc1-c1nc(CN2CCC(C(=O)NC3CC3)CC2)c(C)o1,0,0.23754616,13619 -213886,CC1CC(C)CN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.038453028,24123 -213894,COc1ccc(F)c(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.34093243,7783 -213901,O=C1CCCCN1CC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.06943731,23875 -213902,C#Cc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.19207554,16929 -213904,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)c1,0,0.27376187,11200 -213912,CCCCc1nc2cc(C(=O)NCCc3c(C)n[nH]c3C)ccc2o1,0,0.4641347,3958 -213915,Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1,0,0.4195393,5092 -213919,COc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1OC,0,0.6127419,1587 -213921,COc1ccccc1NC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.6699462,1042 -213930,CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCC3CCCC3)c2)CC1,0,0.22638763,14387 -213934,O=C1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCCC3)ccc2N1,0,0.15606073,19616 -213939,CC(C)c1nc2cc(C(=O)NC(C)c3cnn(C)c3)ccc2o1,0,0.3101707,9184 -213943,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1OC,0,0.33614635,8005 -213944,Cc1cc(C)nc(NC(=O)c2ccc(C)o2)n1,0,0.4142401,5262 -213945,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.18992448,17081 -213947,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Br)cc1F,0,0.25275266,12528 -213961,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17714484,18038 -213964,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]c2=S)c1,0,0.173986,18263 -213980,Cc1cccc(C)c1OCc1cc(C(=O)NCc2cn(C)nc2C)no1,0,0.25275657,12527 -213995,CC1CC(C)CN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccccc32)C1,0,0.08121826,23602 -214003,CC(NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)C1CCCO1,0,0.5086927,3068 -214006,O=C(c1cc2ncccn2n1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.10930382,22533 -214009,COc1cc(C)ccc1OCc1cc(C(=O)NC(C)Cn2cncn2)no1,0,0.3375327,7940 -214010,Cc1ccccc1-n1cc(CNC(=O)C2CCC(=O)N(C3CC3)C2)cn1,0,0.14727783,20238 -214011,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCN1CCCC1=O,0,0.11632931,22188 -214024,CCN(CC)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.54784065,2432 -214034,Cc1ccc2c(C)c(C(=O)N(C)C(C)c3ccncn3)oc2c1C,0,0.5218751,2849 -214043,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.15002206,20056 -214047,CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.26873115,11506 -214083,CC(NC(=O)CS(=O)(=O)c1ccccc1)c1ccccc1,0,0.33079395,8225 -214084,Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19173999,16956 -214086,COc1ccccc1C(=O)NNC(=O)C(=O)N1CCCCC1,0,0.21493869,15163 -214104,Cc1ccccc1C(=O)NC(=S)NC1CCS(=O)(=O)C1,0,0.3256897,8446 -214111,CC1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1,0,0.17387001,18275 -214113,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCc1ccc(F)cc1,0,0.1091204,22539 -214117,O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc(Cl)c1,0,0.2601175,12074 -214150,CCc1nonc1NC(=O)c1oc2cc(C)c(C)cc2c1C,0,0.5256864,2787 -214155,Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)cn1,0,0.49260235,3366 -214166,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.10312168,22807 -214178,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.13851045,20869 -214187,Cc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.24382576,13183 -214195,COc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1OC,0,0.33419865,8096 -214203,CC(=O)c1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccn3)C2)cc1,0,0.19250843,16892 -214242,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.13413624,21192 -214245,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(F)c1,0,0.451641,4249 -214258,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.18099952,17761 -214283,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2C)c(Br)c1,0,0.24209458,13300 -214284,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1,0,0.22747512,14318 -214294,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.17865661,17931 -214308,C=CCn1c(NC(=O)c2ccco2)nc2ccccc21,0,0.3838346,6202 -214315,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.36875218,6718 -214318,CC1CCc2sc(C(=O)NCCCn3ccnc3)cc2C1,0,0.2748663,11130 -214323,Cc1noc(C)c1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.31459546,9009 -214329,Cn1c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc2ccccc21,0,0.27828014,10919 -214341,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.20014831,16298 -214347,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(c3cccc([N+](=O)[O-])c3)CN2)cc1,0,0.39889887,5729 -214367,COC(=O)C1CCCCN1C(=O)c1cc(COc2cccc3cccnc23)on1,0,0.48028687,3617 -214373,COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccccc2OC)cc1,0,0.37245,6582 -214385,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.14563036,20354 -214400,COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)c1,0,0.19265789,16881 -214410,Cc1cccc(OCC(=O)Nc2nccs2)c1C,0,0.21831644,14948 -214411,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.07976348,23638 -214413,O=C(CCN1CCCCO1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.08643563,23462 -214429,NC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.29588854,9934 -214440,Cc1c(C(=O)NCCN2CCOC2=O)oc2c(F)cccc12,0,0.22009654,14818 -214447,O=C(c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)c1cccc(F)c1,0,0.4610713,4029 -214450,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCO2)C1,0,0.1417722,20633 -214465,CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.23474781,13829 -214478,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1OC,0,0.17842239,17947 -214488,N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.22466838,14505 -214489,CCOc1ccc(Cl)cc1S(=O)(=O)NC1CCCC1,0,0.26267657,11920 -214493,COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.20380764,16030 -214504,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1,0,0.19843306,16432 -214505,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCOCC2)n1C,0,0.05353576,24075 -214528,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NCc1ccon1,0,0.15355125,19800 -214588,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.24985006,12747 -214598,COc1ncccc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.24524239,13088 -214600,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CC(C)(C)NC(C)(C)C2)no1,0,0.3141562,9030 -214612,CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,1,0.40025896,5696 -214628,COc1ccc(NC2CCCN(C(=O)CCCN3CCCCC3=O)C2)cc1,0,0.10857131,22558 -214637,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.12532978,21697 -214679,Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1,0,0.29902965,9775 -214686,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2F)CC1,0,0.3383906,7905 -214696,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.39609703,5803 -214704,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.20581464,15855 -214710,Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.15732479,19542 -214714,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.16158596,19236 -214718,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.105022304,22731 -214721,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CC3)C2)c1,0,0.12290661,21847 -214730,CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1,0,0.47455242,3729 -214736,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21199945,15354 -214746,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1,0,0.063430615,23979 -214766,Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.0691308,23883 -214780,Cc1ccccc1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.11196041,22410 -214794,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)c1F,0,0.109164126,22536 -214803,CCC1COCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1,0,0.20894444,15593 -214819,O=C1CCN(Cc2ccc(O)cc2)CCN1CCO,0,0.13386767,21205 -214842,NC1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,0,0.756445,455 -214849,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCCCC1,0,0.10090862,22896 -214855,CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21,0,0.5956697,1798 -214856,Cc1ccc(SCCN2CCC(NC(=O)OCc3ccccc3)CCC2=O)cc1,0,0.0873478,23421 -214860,CC(C)NC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.11365972,22335 -214888,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21)OCC,0,0.100705795,22906 -214892,O=C(NC(=S)Nc1cccnc1Cl)c1ccc(F)cc1,0,0.31075272,9162 -214906,COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1,0,0.20335747,16065 -214907,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1,0,0.18970928,17093 -214929,CN1C(C)(C)CC(NC(=O)c2ccco2)CC1(C)C,0,0.22011012,14815 -214948,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.12629732,21639 -214953,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1,0,0.49767306,3275 -214955,CCc1ccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)cc1,0,0.14483058,20417 -214961,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccccc1Cc1ccccc1,0,0.16575472,18912 -214962,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.18695082,17315 -214966,CCOc1ccc(CCNC(=O)COC(=O)CCC(=O)c2cccs2)cc1OCC,0,0.09298559,23218 -214972,CCC(C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.16417763,19018 -214975,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)C1=O,0,0.3279441,8345 -214991,CN(C(=O)c1ccc(Br)o1)C1(C)CCS(=O)(=O)C1,0,0.09593401,23095 -214993,COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.36946326,6697 -215010,CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.09753007,23027 -215017,COc1cccc(CC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.2163239,15070 -215018,Cc1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.11498487,22256 -215020,CCOC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.27798042,10945 -215021,Nc1nc(SCC(=O)NC2CCCCC2)n[nH]1,0,0.19813696,16459 -215024,O=C(CSc1n[nH]c(-c2ccccc2)n1)NC1CCCCC1,0,0.17635709,18080 -215029,O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CC1,0,0.15126379,19977 -215030,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1,0,0.13217254,21300 -215032,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.1591957,19406 -215045,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.11429588,22299 -215046,Cc1cc(OCC(=O)N2CCC(O)CC2)c2c(C)cc(=O)oc2c1,0,0.18077198,17784 -215065,Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C(=O)N(C)C,0,0.16250548,19151 -215066,O=C(O)C1CC=CCC1C(=O)NCCCN1CCCC1=O,0,0.076573625,23724 -215071,O=S(=O)(NCc1cccs1)c1ccc(Cl)s1,0,0.19823113,16444 -215077,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3OC)CC2)cc1,0,0.13768959,20935 -215091,CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1,0,0.14885327,20137 -215095,Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.40648243,5509 -215106,COc1ccc(S(=O)(=O)NCCc2cn3nc(C)c(C)nc3n2)cc1C,0,0.52388245,2821 -215111,CCn1cc(C(=O)N[C@H](C(=O)NCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.18069012,17793 -215117,CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,0,0.1836331,17537 -215125,COc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.3226695,8611 -215135,CC1CCN(C(=O)C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)CC1,0,0.12717222,21578 -215141,Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3,0,0.17094561,18522 -215149,O=C(CSc1ncnc2sc3c(c12)CCC3)NCC1CCCO1,0,0.23923482,13498 -215150,O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc(C(=O)O)c1,0,0.20307371,16092 -215156,CC(NC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.24244022,13273 -215162,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1,0,0.08664582,23452 -215164,Cc1ccc(CN(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1,0,0.20106779,16228 -215171,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,0,0.21816961,14955 -215176,C=C(C)COc1cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2cc1Cl,0,0.23825236,13569 -215192,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1,0,0.06851366,23898 -215194,O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1,0,0.33883765,7885 -215195,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1,0,0.08655894,23458 -215196,COc1cccc(/C=C2\Oc3cc(OCC(=O)N4Cc5ccccc5C[C@H]4C(=O)O)ccc3C2=O)c1,0,0.4752293,3720 -215198,COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccc2C1=O,0,0.4500816,4280 -215200,CCN(C(=O)CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)C1CCS(=O)(=O)C1,0,0.5113473,3015 -215204,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1,0,0.119803466,22016 -215211,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1,0,0.08353359,23539 -215212,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,0,0.28112438,10758 -215218,O=S(=O)(Nc1nc2ccccc2s1)c1cc(F)ccc1F,0,0.39005375,6010 -215225,CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1,0,0.09182535,23263 -215229,CN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1,0,0.11628569,22194 -215236,Cn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2,0,0.20748425,15717 -215237,CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1,0,0.09159807,23274 -215241,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1OC,0,0.19047537,17041 -215254,CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.20949218,15559 -215256,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.15440495,19729 -215291,CC(C)c1ccc(OCC(=O)NC2CCCC2)cc1,0,0.19158018,16973 -215323,CCC(Oc1ccccc1C)C(=O)N1CCCN(C)CC1,0,0.20854943,15624 -215336,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1,0,0.13463014,21146 -215340,CSCCC(NC(=O)c1ccccc1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.14861019,20159 -215351,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1,0,0.43489364,4667 -215352,O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(F)cc1,0,0.29309356,10090 -215372,CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19199263,16939 -215391,Cc1cc(-c2nnc(SCC(=O)NC3CC3)n2C(C)C)cs1,0,0.18066548,17796 -215405,Cc1cccc(/C(N)=N/OC(=O)CCCc2ccccc2)c1,0,0.19381645,16785 -215407,CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.2177819,14975 -215414,O=C(COc1ccc2ccccc2c1Br)N1CCCC1,0,0.15704268,19557 -215419,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Br)cc2)cc1,0,0.38065332,6304 -215421,O=C(Nc1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.26474604,11774 -215428,CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C)cc1,0,0.2281493,14278 -215431,COc1c(Cl)ccc(Cl)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0.59558046,1799 -215437,CN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCCCC1,0,0.25182444,12587 -215452,O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccco1,0,0.64176655,1272 -215461,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.1530507,19836 -215466,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-],0,0.4078294,5468 -215468,CSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.21033542,15474 -215477,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1,1,0.36974505,6683 -215522,CC(=O)c1ccc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)cc1,0,0.3658625,6818 -215528,O=C(COc1ccc(F)c(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.18278167,17605 -215544,CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.20468946,15950 -215548,CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,0,0.40245408,5630 -215552,COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.15876102,19442 -215566,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.091648735,23272 -215573,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.47138432,3791 -215583,COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.5765232,2037 -215593,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1[N+](=O)[O-],0,0.40841186,5442 -215595,COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.215887,15101 -215602,CCOC(=O)c1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2,0,0.22409481,14549 -215611,O=S(=O)(Nc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1,0,0.48941305,3432 -215633,Cc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1Br,0,0.2162956,15077 -215634,CCOC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.32899392,8299 -215654,CC1=C(C)CC(C(=O)NC2CCN(C(C)C)CC2)C(C(=O)O)C1,0,0.2169686,15031 -215660,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CC1,0,0.08961925,23345 -215666,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.22480617,14488 -215671,Cn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1,0,0.11253366,22387 -215676,Cc1ccc(-c2nc(CNC(=O)c3ccco3)cs2)cc1,0,0.22604442,14411 -215685,COc1ccc(CCNS(=O)(=O)c2cn(C)nc2C)cc1OC,0,0.26965812,11443 -215688,CC(C)n1c(SCC(=O)Nc2nncs2)nnc1C1CC1,0,0.14065683,20728 -215691,CCc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.18231188,17651 -215693,CCn1c(SCC(=O)NC2CC2)nnc1C(C)Oc1ccccc1,1,0.098769106,22980 -215695,Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1,0,0.343597,7680 -215697,CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.45268613,4222 -215698,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1,0,0.1488469,20138 -215701,O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,0,0.35486516,7242 -215709,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.15761676,19526 -215730,Cc1ccc(S(=O)(=O)NC(=O)c2ccc(F)cc2)c(C)c1,0,0.14129688,20679 -215738,Cc1ccc(C(C)C)c(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.25951985,12130 -215740,OC1CCCCC1,0,0.30445778,9481 -215747,O=C(c1cc(C2CC2)on1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.14723976,20240 -215754,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1C(F)(F)F,0,0.26519144,11752 -215767,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccn1,0,0.16167043,19226 -215769,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCc2ccccc2C1,0,0.31001243,9194 -215780,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15314499,19830 -215808,CCc1c(C(=O)NC(C)C2CCCO2)csc1C,0,0.24913977,12807 -215814,Cc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1,0,0.16123053,19266 -215838,O=C(NCc1ccccc1Cl)C1CCC(=O)N(CC2CCCCC2)C1,0,0.10371688,22784 -215845,O=C(NCCc1cccc(F)c1)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.096362054,23075 -215870,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.054227836,24067 -215873,O=C(c1cc(Cl)ccc1F)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,0,0.28474385,10524 -215879,CC1=C(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)OCCO1,0,0.18459275,17483 -215881,COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccccn4)cc3o2)cc1OC,0,0.52460575,2808 -215896,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2cc(Cl)ccc2O)CC1,0,0.43801266,4594 -215901,CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.29921958,9762 -215904,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2OCC)c(=O)[nH]c1=O,0,0.141281,20681 -215914,CCC(C)N(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.15617839,19610 -215928,O=C(COC(=O)c1cncc(Br)c1)Nc1nnc(-c2ccccc2)o1,0,0.14137635,20671 -215963,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(C(C)=O)s2)C1,0,0.28786904,10363 -215964,CCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.43215406,4730 -215975,CCCc1cc(C(=O)N2CCCN(C)CC2)cs1,0,0.162882,19123 -215983,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCCCC1,0,0.13143441,21334 -215997,CCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)CCC3)C1,0,0.22414982,14545 -216000,CC(OC(=O)C1CCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.16854969,18713 -216015,Cc1sc2ncnc(N3CCC(C(=O)NCC(=O)Nc4ccc(F)c(F)c4)CC3)c2c1C,0,0.17638908,18078 -216034,O=C(NNC(=S)NC1CCCCC1)c1ccccc1Br,0,0.45545492,4148 -216038,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1,0,0.31451973,9013 -216054,CCCn1c(O)c(N=NC(=O)CNC(=O)c2ccncc2)c2ccccc21,0,0.40782595,5469 -216076,O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)nc2ccccc12,0,0.88117164,92 -216083,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.4331657,4708 -216110,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1,0,0.37591454,6438 -216115,O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)cc1O,0,0.7061634,755 -216122,C=CCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.12323434,21823 -216125,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/C)c2ccc(Cl)cc2)cc1,0,0.33814096,7913 -216133,COc1ccc(/C(C)=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.6047351,1683 -216137,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1C(=O)O,0,0.10082307,22900 -216169,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1-c1ccccc1,0,0.3578522,7128 -216186,COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.38567334,6147 -216206,CCn1nc(C(=O)NCC(c2cccs2)N2CCOCC2)c2ccccc2c1=O,0,0.1811486,17748 -216207,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1(C)CCS(=O)(=O)C1,0,0.14671871,20275 -216213,Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2cccnc2)c1,0,0.3817183,6267 -216244,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccco2)c1,0,0.31392607,9041 -216251,O=C(O)c1ccc(Nc2nc3ccc(Cl)cc3[nH]2)cc1,0,0.6077066,1646 -216274,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1Cl,0,0.33863088,7894 -216276,NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.74061,545 -216294,O=C(c1ccccc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.30902192,9252 -216300,CN1CCN(C(=O)/C(=C/c2cn(C)c3ccccc23)NC(=O)c2ccccc2)CC1,0,0.14514707,20388 -216315,O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.350503,7401 -216327,COc1ccc2oc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.24992082,12739 -216335,CC1CCCN(C(=O)CNC(=O)c2ccco2)C1,0,0.059690434,24017 -216345,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.08981938,23337 -216347,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1,0,0.26618576,11687 -216357,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1,0,0.16261081,19138 -216364,O=C(COC(=O)c1cccc(O)c1)NC(=O)Cc1ccccc1,0,0.12567933,21674 -216378,O=C(NCC1CCCN(C(=O)Cc2ccccc2Cl)C1)c1ccc(F)cc1,0,0.14357921,20504 -216386,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccoc2)C1,0,0.21005394,15505 -216389,COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,0,0.26802847,11555 -216393,Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.29807442,9826 -216411,COc1ccc2oc(C(=O)N3CCN(c4ncccn4)CC3)c(C)c2c1,0,0.42944032,4815 -216412,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1,0,0.47701693,3684 -216424,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)C(=O)c1ccco1,0,0.2643633,11803 -216425,O=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2ccccc2)C1,1,0.32942405,8281 -216432,COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1,0,0.24939114,12775 -216451,COCc1ccc(CN2CCCC(C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1,0,0.533363,2651 -216452,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2c(C)n[nH]c2C)no1,0,0.49510667,3316 -216460,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CN2CCCC2=O)c1C,0,0.20653133,15796 -216463,CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1,0,0.13956963,20800 -216474,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.17064647,18541 -216478,CCc1nnc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1,0,0.14535978,20375 -216481,COc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1,0,0.24068357,13398 -216487,Cn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O,0,0.41104713,5362 -216492,CCOC(=O)C1CCCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)C1,0,0.11765318,22120 -216500,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.09061209,23310 -216509,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccnc1Cl,0,0.15218464,19908 -216513,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Br)o1,0,0.082688265,23572 -216514,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1,0,0.2900237,10253 -216527,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccco1,0,0.10809461,22580 -216530,CCOc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)nn2)CC1,0,0.1318712,21312 -216531,O=C(c1cccc(N2CCNC2=O)c1)N1CCCC(Nc2cccc(F)c2)C1,0,0.26973924,11440 -216540,COC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.42343944,4971 -216554,COc1ccc(NC(=O)CN(C)C(C)C(=O)NC(=O)NC2CCCCC2)cc1,0,0.13729012,20955 -216565,O=C(c1ccnc(Cl)c1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.1867857,17331 -216586,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2=COCCO2)c1,0,0.54037917,2541 -216596,O=C(NCCCN1CCCC1=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.29093146,10206 -216598,O=C(Nc1nnc(SCc2ccccc2F)s1)C1=COCCO1,0,0.119041234,22052 -216616,CC(C)N(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.13989334,20779 -216620,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3snnc3C)C2)CC1,0,0.19290464,16855 -216628,CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.12571736,21671 -216638,CC(Sc1nnc(-c2ccc(OC(F)F)cc2)o1)C(=O)NCC1CCCO1,0,0.10277135,22821 -216646,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14572541,20348 -216650,Cc1ccccc1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.3000612,9713 -216652,Cc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1C,0,0.15424554,19749 -216670,COc1cccc(COC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1OC,0,0.2267139,14371 -216673,Cc1c(C(=O)OCC(=O)NC(C)c2ccccc2)oc2ccccc12,0,0.3065343,9370 -216684,Cc1ccnc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.2959036,9930 -216689,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc([N+](=O)[O-])c2)s1,0,0.06331237,23982 -216709,CC(=O)c1c(C)[nH]c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1C,0,0.3862746,6128 -216719,O=C(NC1CCC(O)CC1)c1ccccc1OCc1ccc(F)cc1,0,0.2043644,15982 -216754,CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1215288,21922 -216757,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.27750167,10972 -216776,O=C(c1ccc(OC2CCN(CCO)CC2)cc1)N1CCCC1,0,0.23038727,14122 -216778,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC,0,0.4362701,4628 -216787,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.3212898,8676 -216789,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1COc2ccccc2O1,0,0.21014516,15496 -216794,COC(=O)c1ccc(COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.10999159,22495 -216815,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.07999849,23625 -216832,CN1N=C(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)CCC1=O,0,0.37463874,6491 -216833,Cn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cn1,0,0.24991825,12741 -216835,CC(C)C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.1799753,17847 -216841,CN(Cc1ccco1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07753711,23698 -216848,CC(=O)NCCC1CCCCN1C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.3240825,8535 -216864,COc1cccc(CN2CC(C(=O)N(C)CC3CCOCC3)CCC2=O)c1,0,0.08497693,23506 -216865,COc1ccc(NC2CCCN(C(=O)CCc3cccc(F)c3)C2)cc1,0,0.16829546,18729 -216866,COc1cc(C)ccc1OCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)no1,0,0.314957,8991 -216875,COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1C,0,0.43560693,4648 -216876,O=C(NCCC1=CCCCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.113835365,22327 -216877,COC(=O)C1CCN(Cc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)nc3ccc(Cl)cn23)CC1,0,0.27318043,11240 -216911,COc1ccc2cc(C(=O)C3CCCN(C(=O)C4=NN(C)C(=O)CC4)C3)ccc2c1,0,0.38908297,6037 -216917,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)nc(N)n1,0,0.2577254,12218 -216923,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.1052179,22720 -216943,COc1ccc(CCN2CCCC(CN(C)C(=O)c3ccoc3C)C2)cc1,0,0.22602671,14412 -216944,Cc1cc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)nn1C,0,0.19358346,16797 -216952,O=C(NCCn1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1,0,0.14683655,20267 -216965,Cc1ccc(CNC(=O)CCn2cc(-c3ccc(C)cc3)nc2-c2ccncc2)cc1,0,0.29305014,10094 -216974,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1,0,0.41683754,5163 -216994,Cc1noc(C)c1CSCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15416268,19754 -217013,CN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)C1CCS(=O)(=O)C1,0,0.07754671,23697 -217020,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)CC1,0,0.106205225,22676 -217033,COCCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21048862,15458 -217034,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC1,0,0.26186138,11970 -217054,CCOc1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.20036836,16277 -217055,CCc1ccc(-c2nc(SCC(=O)NC3CCCC3)n[nH]2)cc1,0,0.21520214,15148 -217064,O=C(NCCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.21162722,15382 -217065,COc1cc(C(=O)NCCC2=CCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.105344385,22712 -217073,COc1ccc(OC)c(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.17060639,18549 -217077,Cc1nc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)cs1,0,0.22835019,14266 -217080,CCCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.22812974,14281 -217091,Cc1ccc(N2CCN(C(=O)c3cc(COc4c(C)cccc4C)on3)CC2)c(C)c1,0,0.48625034,3498 -217099,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc(C)c(C)cc12,0,0.3174022,8869 -217105,O=C(COc1ccc(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.1606276,19302 -217116,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)cc1,0,0.110163376,22490 -217127,CCSc1nnc(SCC(=O)NNC(=O)c2ccccc2F)s1,0,0.2034551,16055 -217133,O=C(COC(=O)c1ccc(Cl)nc1)NC(=O)c1ccccc1,0,0.18063664,17799 -217135,Cc1c(C(=O)N(C)C2CC(C)(C)NC(C)(C)C2)oc2c(F)cccc12,0,0.2732777,11230 -217136,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2)ccc1OC(F)F,0,0.07969885,23639 -217163,Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.18843657,17212 -217177,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.18496539,17453 -217187,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1,0,0.18719763,17297 -217194,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCn3cccn3)cc2)CC1,0,0.1308906,21366 -217207,O=C(CCn1cnnn1)NC1CCCN(Cc2ccccc2F)C1,0,0.17890564,17908 -217216,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC(CO)CC1,0,0.35568762,7213 -217240,CCCCc1nc2cc(C(=O)NCc3cc(C)n(C)n3)ccc2o1,0,0.30089083,9679 -217259,CC(=O)c1ccc(OCc2cc(C(=O)N3CCC[C@H]3CO)no2)cc1,0,0.2377194,13609 -217266,Cc1cccc(NC(=O)CCC2CCN(Cc3nccs3)CC2)c1,0,0.26923594,11466 -217269,CCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.113957964,22317 -217287,CCCCc1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)[nH]1,0,0.3252576,8470 -217288,Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.18535501,17427 -217289,COCC1CCCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)C1,0,0.21096356,15428 -217302,COc1ccc(C(=O)N2CCN(C)C(=O)[C@@H]2C)cc1OC1CCN(C(C)C)CC1,0,0.121713765,21910 -217307,Cc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)o1,0,0.18476315,17472 -217312,CCn1cc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cn1,0,0.12083295,21951 -217319,CN(Cc1nccn1C)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.07914354,23653 -217338,Cc1nonc1CN(C)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.50590086,3121 -217349,COc1cc(C)ccc1OCc1cc(C(=O)N(Cc2nccn2C)C(C)C)no1,0,0.27816465,10925 -217352,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC(CO)CC1,0,0.268359,11532 -217378,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2c(F)ccc(F)c2F)C1,0,0.099314526,22967 -217385,CC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1,0,0.44610843,4375 -217397,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)CCn3cccn3)no2)cc1,0,0.24614859,13018 -217405,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCn2cncn2)C1,0,0.1511501,19986 -217407,O=C(c1ccco1)N(Cc1ccc(Cl)cc1)Cc1ccco1,0,0.2425838,13264 -217425,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(C)n(C)n1,0,0.15804677,19499 -217434,O=C(c1cccs1)N(CCN1CCCCC1)CC1CCCN(C2CCCC2)C1,0,0.27138346,11342 -217465,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC,0,0.17622373,18092 -217467,CN(C(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1)C(C1CC1)C1CC1,0,0.10668834,22649 -217474,COc1ccc(-c2noc(N3CCC(C(=O)N(C)c4ccccc4)CC3)n2)cc1,0,0.2204857,14782 -217489,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.1255089,21684 -217502,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.30152214,9645 -217521,Cc1cc(Cl)c2oc(C(=O)NCCN3CCOC3=O)c(C)c2c1,0,0.32913896,8293 -217532,Cc1ccc(S(=O)(=O)CCc2ccncc2)cc1,0,0.45419616,4177 -217549,COc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.29410192,10042 -217553,CCC(Oc1ccccc1)C(=O)NCCCN1CCOCC1,0,0.1149465,22259 -217557,Cc1ccc(C(=O)Nc2cccc(N3C(=O)C4CCC(C)CC4C3=O)c2)cc1,0,0.15146425,19961 -217571,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.34757745,7516 -217579,Cn1c(CCNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nc2ccccc21,0,0.50435865,3148 -217600,CN1CCN(CCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.48359996,3550 -217611,O=C(N/N=C/c1cccnc1)c1cc2ccccc2cc1O,0,0.51186574,3002 -217624,CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.21934497,14880 -217625,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1,0,0.37228167,6593 -217638,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1,0,0.32094407,8695 -217669,Cc1cc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc(C)c1Cl,0,0.29564923,9949 -217678,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCN2CCCC2=O)C1,0,0.2007264,16256 -217694,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.38568404,6146 -217697,CCOc1ccc(NC(=O)NNC(=O)c2cccnc2)cc1,0,0.21386321,15234 -217718,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.08895439,23370 -217727,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.29682064,9892 -217732,CCn1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cn1,0,0.19357447,16798 -217733,CCc1ccc2nc(C)cc(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)c2c1,0,0.41989395,5085 -217738,COCc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)o1,0,0.19679406,16568 -217761,CC1C=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)C12,0,0.14709654,20248 -217765,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)no1,0,0.28274822,10653 -217781,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC,0,0.22745956,14320 -217795,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1ccco1,0,0.13326955,21235 -217815,CC1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.16344276,19080 -217837,COC1CCCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1,0,0.18190268,17686 -217888,CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.2470149,12954 -217900,O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(=S)oc2c1,0,0.35948122,7066 -217906,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1,0,0.08800661,23396 -217909,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2ccccc2Cl)CC1,0,0.10471777,22749 -217914,COc1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,0,0.10974211,22505 -217923,Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)CCCC(=O)O)ccc1N1CCCCC1,0,0.2956454,9950 -217931,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(Br)cc1,0,0.1150082,22255 -217938,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.2259489,14416 -217946,Cc1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,0,0.6283156,1410 -217950,COc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCO3)C2)CC1,0,0.085289985,23497 -217959,Cc1ccc(CSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23738724,13631 -217962,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.20164636,16188 -217968,COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccccc1,0,0.46675444,3888 -217970,O=C(N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cccnc1,0,0.44618028,4374 -217971,CCc1[nH]nc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C,0,0.22661713,14375 -218003,O=C(Cc1ccccc1)NCC(=O)OCc1ccccc1F,0,0.15245171,19885 -218022,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCOCC1,0,0.07709924,23715 -218027,CC(Oc1ccccc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.16430177,19013 -218060,O=C(CCN1CCCC1=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.14544809,20366 -218066,CCc1c(C)sc(NC(=O)c2ccoc2C)c1C(N)=O,0,0.4055818,5541 -218074,COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccccc2C(=O)O)c1,0,0.17331427,18328 -218081,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.13122061,21350 -218085,Cn1nccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.12968242,21436 -218095,O=C(CCC(=O)N1CCCC1)Nc1ccc(Cl)c(Cl)c1,0,0.13450438,21158 -218100,CCOc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.6166401,1540 -218108,O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.4116767,5339 -218113,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.11886093,22062 -218138,COc1ccccc1NC(=O)C(C)OC(=O)CCC1CCCCC1,0,0.17047468,18555 -218148,Cn1cccc1C(=O)NNC(=O)COc1ccccc1F,0,0.15435627,19735 -218149,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC,0,0.13250414,21288 -218152,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1cccc2ccccc12,0,0.24879001,12831 -218166,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)cc1OC,0,0.45406818,4179 -218187,CCOc1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.29561523,9954 -218214,Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccccc4Br)CC3)c2c1C,0,0.33237523,8155 -218217,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccn1C,0,0.26563773,11726 -218224,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(-n2cccc2)c1,0,0.2503772,12700 -218229,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.28872678,10321 -218230,Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1,0,0.19842245,16433 -218239,CC(=O)NC(CC(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccccc1,0,0.157463,19534 -218256,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12421305,21769 -218279,O=C(NNC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1O,1,0.42786905,4854 -218280,CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13355714,21219 -218300,Cc1cnc(C(=O)NCCc2ccc(Cl)cc2)cn1,0,0.26592723,11705 -218308,CN(C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)c1ccccc1,0,0.21439366,15201 -218318,COc1cc(/C=C/C(=O)OCN2C(=O)c3ccccc3C2=O)ccc1OC(F)F,0,0.26005393,12077 -218341,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,0,0.2046428,15953 -218342,COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.14207447,20600 -218349,Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.37789702,6383 -218350,O=C(O)[C@@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.13116169,21355 -218351,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.21398668,15223 -218359,Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.25701043,12258 -218364,COc1cc2c(cc1OC)C(C)N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.29411075,10040 -218366,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1ccccc1F,0,0.24865632,12842 -218370,CC1CN(C(=O)CCNC(=O)c2ccccc2Cl)CC(C)O1,0,0.15955156,19372 -218379,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccc(Cl)cc2)c1,0,0.27581632,11073 -218390,CC(C)Cc1nnc(NC(=O)CCC(=O)NCCc2ccccc2)s1,0,0.15156402,19952 -218391,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.16979529,18614 -218404,Cc1c(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.10745601,22618 -218405,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.20591192,15849 -218409,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)Nc1cccc(C(=O)O)c1,0,0.16222428,19170 -218428,O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S,0,0.47578818,3705 -218449,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccc(F)cc3)ccc2O1,0,0.15440848,19728 -218453,CC1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1,1,0.44909006,4306 -218460,Cc1ccc(S(=O)(=O)N(C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.4507887,4263 -218462,COCCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.32944405,8278 -218464,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.58113194,1978 -218467,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.22927675,14195 -218491,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.6759686,989 -218510,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)CC2CCCO2)cc1,0,0.5031616,3180 -218538,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc(OC)c2)cc1,0,0.6190222,1510 -218543,O=C(COc1ccc2ccc(=O)oc2c1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.07861512,23666 -218549,COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1,0,0.64687383,1227 -218552,Cc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1,0,0.42682794,4879 -218555,COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC,0,0.42506266,4926 -218566,Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.20003054,16308 -218569,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)cc3C)c2c1,0,0.11054523,22470 -218579,O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(F)cc1,0,0.18198442,17678 -218581,Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.22824603,14273 -218592,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c(C)cc(=O)oc2c1,0,0.22874895,14225 -218598,COCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21,0,0.31982693,8744 -218612,C[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.3669977,6778 -218620,CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.22577216,14436 -218624,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.16149822,19240 -218637,Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C,0,0.24387522,13179 -218664,Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(C)c1,0,0.07569803,23747 -218667,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.045352012,24109 -218668,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC1CCCC1,0,0.12061712,21968 -218694,CN(Cc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N)C1CCCCC1,0,0.41939476,5097 -218698,Cc1ccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c([N+](=O)[O-])c1,0,0.33798108,7923 -218706,COCC(C)n1c(SC(C)C(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.11689045,22159 -218716,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccncc1,0,0.3730313,6549 -218717,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCC1CCCO1,0,0.09967735,22951 -218736,O=C1C(=O)N(c2nccs2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.18187992,17688 -218739,CC(Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.16504373,18965 -218742,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1cccc(O)c1,0,0.58060825,1982 -218743,CC(C)[C@@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.25945115,12133 -218748,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc(F)c(F)c2)c2ccccc21,0,0.38968137,6019 -218757,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSc1ccc(Cl)cc1,0,0.42903724,4823 -218759,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.470349,3809 -218762,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C,0,0.2654643,11734 -218767,Cc1ccc(C)c(OCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18922311,17145 -218812,CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.51060116,3031 -218813,CCCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.4880739,3461 -218820,CCc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.09178143,23266 -218825,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.049109507,24095 -218827,Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.18021455,17828 -218834,O=C1C(=O)N(CCCn2ccnc2)C(c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.15150937,19957 -218835,CN(C)Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1nonc1N,0,0.64268714,1263 -218845,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.27510476,11119 -218853,CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21,0,0.5506225,2390 -218874,CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)NCc1ccc(F)cc1,0,0.053863917,24071 -218878,Cc1cc(C)cc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.111733146,22424 -218907,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.15214205,19910 -218930,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.22311632,14613 -218931,CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.24817365,12876 -218933,COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1,1,0.9748307,5 -218940,O=C(COc1ccc(F)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.16390225,19035 -218946,C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cnccn1,0,0.19769156,16501 -218954,COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC,0,0.16312264,19100 -219011,NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.12476812,21729 -219014,CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2,0,0.063394256,23981 -219031,CCCCCN(C(=O)CCC(=O)OCc1ccc(C(C)(C)C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.18489312,17459 -219038,CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.16019672,19333 -219046,C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1,0,0.067316204,23926 -219088,CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1,0,0.26934868,11458 -219092,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1F,0,0.12982476,21427 -219106,CCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC,0,0.33262572,8149 -219116,NC(=O)C1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1,0,0.088045545,23392 -219119,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.124814905,21723 -219123,O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccn1,0,0.24844417,12860 -219138,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.21308817,15283 -219152,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.16979529,18615 -219160,CCCOc1ccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)cc1,0,0.41116533,5358 -219169,CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c(C(C)C)c1,0,0.20772798,15690 -219173,CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2-n2cccc2)cc1,0,0.19980745,16325 -219180,O=C(c1cc2cc(F)ccc2[nH]1)N1CCc2ccccc2C1,0,0.46567357,3919 -219182,COc1ccc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1,0,0.55498445,2322 -219188,CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.17591941,18113 -219200,CCOc1ccc(N=C2SCCCN2C(=O)c2c(CC)noc2C)cc1,0,0.36394054,6893 -219204,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ncccc1O,0,0.37588617,6441 -219209,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.45212832,4236 -219213,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.06468363,23964 -219215,CC(C)c1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.067705,23919 -219225,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccccc1,0,0.17278135,18370 -219246,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.4136818,5273 -219247,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3F)n2N)n[nH]1,0,0.13471815,21139 -219261,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCCC4C(=O)O)C(=O)N23)c1,0,0.13461728,21147 -219262,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)c1,0,0.16574124,18914 -219266,Cc1c(C)c2c(OCC(=O)NCc3ccco3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.4119573,5323 -219275,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.27416655,11179 -219276,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.14619431,20313 -219289,COCCN(CCOC)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.122915454,21846 -219297,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)c1,0,0.40792996,5465 -219300,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccccn3)nnn2-c2nonc2N)c1,0,0.55687094,2303 -219303,CCCCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.14879979,20145 -219317,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1,0,0.20182621,16174 -219322,CCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O,0,0.13042827,21391 -219331,CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.18944725,17117 -219332,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,0,0.23406106,13874 -219333,CC(=O)C(C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12569168,21673 -219338,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc23)cc1,0,0.17310494,18343 -219358,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl)C1CCCO1,0,0.12797625,21524 -219359,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)C1CCCO1,0,0.10591649,22690 -219365,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.4951104,3315 -219366,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1,0,0.20732704,15735 -219369,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(=O)[nH]c1=O,0,0.1102191,22487 -219371,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1,0,0.16878353,18698 -219376,CCCCN(C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18272595,17608 -219394,CCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.093137704,23212 -219396,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(C3CCCC3)CC2)s1,0,0.066302046,23941 -219406,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.27698034,11008 -219422,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cccnc2)c1,0,0.2436064,13194 -219423,CCOC(=O)c1sc(NC(=O)c2ccoc2C)c(C(N)=O)c1C,0,0.4213262,5043 -219460,COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4cccc(C)c4nc32)cc1OC,1,0.7594693,437 -219470,CN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.21167468,15378 -219474,COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1OC,0,0.7916841,317 -219475,CC(C)(C)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.11492839,22261 -219477,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.11550076,22231 -219483,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1,0,0.18773267,17257 -219492,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.17349073,18313 -219511,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(F)c1)c1cc2ccccc2o1,0,0.0730916,23802 -219524,COc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1C,0,0.26220855,11944 -219529,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1,0,0.1030577,22811 -219549,CN(C(=S)NC(=O)c1ccc(Cl)cc1)C1CCCCC1,0,0.43741745,4604 -219579,Cc1cccc(NC(=O)c2ccc3nccnc3c2)n1,0,0.40311593,5611 -219585,Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)c(Br)c1,1,0.5073476,3093 -219597,CCc1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.20253219,16136 -219609,COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.550142,2400 -219610,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Cl)cc1,0,0.39208183,5941 -219623,COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,0,0.2627557,11915 -219634,Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.3616933,6985 -219649,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.05281574,24080 -219652,O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccc(F)cc1,0,0.386574,6122 -219681,COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)ccc1O,0,0.36669978,6791 -219699,CCN(CC)C(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21,0,0.09409131,23175 -219706,Cc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1,0,0.25014424,12718 -219737,Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.1399714,20770 -219752,N#Cc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.1783816,17952 -219762,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.13199602,21308 -219768,Cc1cc(OCC(=O)Nc2ccccn2)c2c(C)c(C)c(=O)oc2c1,0,0.2029668,16100 -219780,CN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.22475599,14496 -219781,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1,0,0.15832195,19475 -219782,CC1Oc2ccccc2OC1C(=O)Nc1nccs1,0,0.2675984,11584 -219785,O=C(CNC(=O)Cc1ccc(Cl)cc1)NCC(=O)N1CCCCC1,0,0.117301956,22138 -219810,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1,0,0.08590817,23483 -219812,CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.17452176,18223 -219823,O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1,0,0.22976263,14161 -219824,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Cl,0,0.32151526,8664 -219842,Cc1cc(C)cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.18491411,17457 -219844,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C(N)=O)CO1,0,0.2156871,15110 -219846,CC1CCN(C(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1,0,0.22478183,14492 -219872,O=C(CS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.20861082,15620 -219873,Cc1ccc(CN(C(=O)COc2cccc(C)c2C)C2CCS(=O)(=O)C2)o1,0,0.31857046,8809 -219882,Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12,0,0.26563478,11727 -219887,CN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cn3)cc2C1=O,0,0.33950242,7848 -219909,COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1,0,0.10048696,22915 -219921,CSc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.1122489,22398 -219927,NC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2,0,0.21256381,15322 -219928,N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2,0,0.31661037,8897 -219941,Cc1c(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCC3,0,0.09582509,23102 -219947,Cc1c(C)c2ccc(OCC(=O)Nc3ccccc3C(N)=O)cc2oc1=O,0,0.22874787,14226 -219950,Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.39780214,5759 -219962,Cc1c(C)c2ccc(OCC(=O)NCc3ccccn3)cc2oc1=O,0,0.30218288,9606 -219963,Cc1c(C)c2ccc(OC(C)C(=O)NCCc3c[nH]c4ccccc34)cc2oc1=O,0,0.42363667,4963 -219965,Cc1cc(NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)no1,0,0.121787556,21906 -219989,COc1ccccc1C(=O)NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.14485864,20412 -219990,Cc1cc(C)c(C(=O)C(C)OC(=O)C2=COCCO2)cc1C,0,0.33963355,7841 -219992,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC,0,0.2577267,12217 -220003,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(F)cc1,0,0.12211226,21897 -220006,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Br)s1,0,0.52206564,2843 -220007,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1Br,0,0.4078028,5470 -220010,Cc1cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)ccc1[N+](=O)[O-],0,0.22090128,14759 -220043,O=C(N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1,0,0.4922025,3373 -220064,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1,0,0.119550824,22031 -220065,C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCCc1ccc(F)cc1,0,0.11521095,22244 -220078,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCCN1CCOCC1,0,0.18515177,17440 -220099,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2Cc2ccc(F)cc2)cc1,0,0.23740804,13629 -220114,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.14708108,20249 -220131,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O,0,0.17490865,18188 -220138,Cc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1C,0,0.24235518,13281 -220144,CC1Cc2ccccc2N1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12070348,21965 -220148,CCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.13832891,20886 -220149,COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)cc1,0,0.34227023,7740 -220171,COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1[N+](=O)[O-],0,0.73379236,588 -220179,CCn1ncc(Br)c1C(=O)NC1CCCCCCC1,0,0.5025343,3196 -220216,CCOC(=O)N1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1,0,0.20329818,16070 -220231,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.14185758,20623 -220232,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1,0,0.12360147,21807 -220246,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCCc1c[nH]c2ccccc12,0,0.335164,8041 -220255,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1,0,0.23259328,13966 -220257,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.19158053,16972 -220264,C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCOCC1,0,0.056433935,24046 -220282,COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)cc(OC)c1OC,0,0.71310854,712 -220296,CCOC(=O)N1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.23420645,13859 -220311,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1cccc(OC)c1,0,0.23161145,14033 -220319,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.06838967,23901 -220339,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)Nc4ccc(CN5CCOCC5)cc4)ccc23)cc1,0,0.1773734,18025 -220349,CN(C)c1oc(/C=C/c2cccs2)nc1S(=O)(=O)c1ccccc1,1,0.7185815,670 -220356,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.34594828,7589 -220362,COc1ccc(/C=C/C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.33285055,8141 -220364,COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1,0,0.24674466,12975 -220371,COc1ccc(CCNC(=O)CCOc2ccc(C(C)(C)C)cc2)cc1OC,0,0.18517874,17438 -220403,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3OC)c(C)nc21,0,0.26161844,11986 -220418,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1C(F)(F)F,0,0.18379052,17528 -220419,CCn1c(=S)sc2c(=O)n(CC(=O)NCCCc3ccccc3)c(C)nc21,0,0.19349204,16808 -220421,Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(-n2cnnn2)c1,0,0.23482168,13822 -220427,COc1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.112387516,22392 -220432,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)CC1,0,0.18194616,17681 -220433,CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.3754764,6455 -220437,CC(C)n1c(SCC(=O)NCc2ccco2)nnc1C1CC1,0,0.1264846,21623 -220442,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Br)cc1,0,0.14309897,20532 -220446,Cc1csc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c12,0,0.17116193,18503 -220455,CCOc1cc(C(=O)N=c2sccn2C)ccc1OC(F)F,0,0.40810522,5453 -220457,CN(C)c1ccc(C(=O)N=c2sccn2C)cc1[N+](=O)[O-],0,0.5306257,2692 -220459,CC(C(=O)Nc1ccc(F)c(F)c1F)N(C)Cc1cccs1,0,0.120964564,21945 -220460,COc1ccccc1OCCNC(=O)CC(NC(C)=O)c1ccccc1,0,0.102196194,22839 -220475,O=C(COC(=O)c1n[nH]c2ccccc12)c1cccc(Br)c1,0,0.35182226,7354 -220480,C=CCn1c(O)c2ccc(C(=O)N=NC(=O)COc3ccc(OC)cc3)cc2c1O,0,0.40581727,5527 -220496,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1,0,0.25521904,12377 -220506,CCOc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1OCC,0,0.46520302,3934 -220516,COCCN(CCOC)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.09315063,23211 -220533,COc1cccc(N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)c1,0,0.2615654,11989 -220544,O=C(NC1CCSc2ccccc21)c1cccc(Cl)c1,0,0.46397138,3963 -220550,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1,0,0.3493094,7439 -220553,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)cc1,0,0.37244383,6585 -220557,COc1ccc(CCn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.462506,3999 -220561,COc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1,0,0.23953857,13475 -220578,COCCN(C(=O)COC(=O)COc1ccc(Cl)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21220167,15344 -220584,COc1ccc(CCN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1OC,0,0.29771876,9843 -220617,Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.20811401,15656 -220627,COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1,0,0.2368887,13670 -220639,COc1cc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)ccc1OC(F)F,0,0.48894316,3437 -220643,O=C(NCCC(=O)N1CCCC1)c1ccccc1Cl,0,0.13466837,21143 -220644,O=C(c1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.19059655,17030 -220657,COc1ccc(C(CNC(=O)Cn2c(=O)oc3ccccc32)N(C)C)cc1,0,0.17996944,17848 -220665,CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2,0,0.058808777,24028 -220667,Cc1ccc(-c2nc(SC(C)C(=O)N3CCOCC3)n[nH]2)cc1,0,0.15577394,19636 -220679,COc1ccccc1CCNC(=O)Cn1c(=O)oc2ccccc21,0,0.09575696,23105 -220695,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.38430205,6191 -220697,O=C(CSc1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.17282109,18369 -220706,COc1ccc(C(=O)NNC(=O)Cc2nc3nc(C)cc(C)n3n2)cc1,0,0.2197768,14850 -220719,Cc1cccnc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.20989753,15519 -220726,O=C(c1cc2ccccc2o1)N1CCN(c2ccccn2)CC1,0,0.28261602,10659 -220735,CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)C1CCS(=O)(=O)C1,0,0.34974527,7427 -220740,O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.2040299,16013 -220743,COc1cccc(N2C(=NC(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.25988916,12094 -220753,Cc1cccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.40640938,5513 -220755,N=C1c2ccccc2CN1NC(=O)c1ccc(Br)o1,0,0.21529788,15139 -220770,O=C(CCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.18597539,17385 -220787,O=C(NS(=O)(=O)Nc1ccccn1)c1c[nH]c2ccccc12,0,0.3545101,7252 -220789,Cc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)s1,0,0.13985847,20780 -220793,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Br)c1,0,0.2173994,14997 -220794,Cc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.16970924,18626 -220796,Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1,0,0.2429216,13237 -220812,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(O)c1ccccc1,0,0.18019179,17831 -220818,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.069723465,23866 -220830,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2)cc1,0,0.08918406,23362 -220857,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.15182775,19931 -220862,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC(O)c3ccccc3)c12,0,0.15735237,19541 -220865,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.16827199,18733 -220873,Cc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.089531325,23347 -220874,Cn1c(CNC(=O)CNC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.07788268,23690 -220879,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.13342792,21224 -220882,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.1416078,20650 -220883,Cc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)c(Cl)cc12,0,0.32709143,8379 -220891,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1,0,0.23486286,13814 -220901,O=C(CCNC(=O)c1ccco1)NCCc1ccc(Cl)cc1,0,0.105226204,22719 -220905,N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCOC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1,0,0.2308603,14087 -220915,CC(C)CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.2853276,10484 -220917,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccccc1Cl,0,0.24508579,13102 -220944,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.34831858,7483 -220952,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1C,0,0.3377785,7929 -220954,Cc1cccc(OCc2occc2C(=O)Nc2cccc(-n3cnnn3)c2)c1,0,0.47686845,3688 -220967,C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.1822568,17654 -220977,COc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1,0,0.59150624,1852 -220990,CC(C)(C)c1cc(CCC(=O)NCC2CCCO2)cc(C(C)(C)C)c1O,0,0.2541864,12439 -220999,O=C(NC1CCSc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.39469042,5851 -221019,Cc1cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.23927817,13491 -221023,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1,0,0.273231,11236 -221025,Cc1cc(OCC(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.2621114,11949 -221052,COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1,0,0.17439152,18230 -221067,COc1ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1,0,0.112512745,22388 -221071,CN(C)c1ccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.32500178,8485 -221072,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc2ccccc2c1,0,0.24216916,13292 -221079,COc1ccccc1CCC(=O)OCC(=O)NC1CCCCC1,0,0.13744812,20947 -221080,Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1,0,0.5063537,3111 -221087,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1,0,0.17561981,18134 -221114,Cn1c(CNC(=O)CCNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.10432389,22762 -221132,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.16784267,18761 -221135,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1,0,0.15304297,19838 -221137,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.31959447,8754 -221143,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1)C(=O)NC1CCCC1,0,0.12794304,21527 -221145,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)cc2)CC1,0,0.10895875,22547 -221205,Cc1cc(OC(C)C(=O)NCc2ccccn2)c2c(C)c(C)c(=O)oc2c1,0,0.28312618,10623 -221219,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1,0,0.13314626,21240 -221227,COc1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1,0,0.62186474,1475 -221233,O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2)no1,0,0.07857659,23668 -221234,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1nc(-c2ccccc2)no1,0,0.181452,17729 -221236,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.16520871,18956 -221262,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.09494403,23143 -221268,COc1cccc(NC(=O)Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCS4)c1,0,0.2106987,15447 -221275,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1F)C1CC1,0,0.17388186,18274 -221283,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.2766781,11026 -221285,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.17005041,18590 -221290,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.083428614,23546 -221298,Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)c1,0,0.34358263,7681 -221315,O=C(CNC(=O)c1ccncc1)Nc1ccc(F)c(F)c1,0,0.14219815,20591 -221325,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12,0,0.12644073,21629 -221327,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1ccc(F)cc1,0,0.26868394,11511 -221334,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(CCO)cc1,0,0.18910663,17159 -221335,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.07092062,23847 -221336,CCCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)ccc12,0,0.08235999,23577 -221342,CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.28050923,10801 -221350,O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1,0,0.72163254,650 -221351,CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.08560346,23492 -221364,COc1ccccc1CNC(=O)CNC(=O)c1ccc(Br)o1,0,0.15004149,20053 -221365,NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.3507629,7390 -221370,O=C(Cc1ccccc1F)NC1CCSc2ccccc21,0,0.2013457,16211 -221387,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O,0,0.13667981,21000 -221388,CCCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.16768175,18770 -221399,NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.075985126,23737 -221403,CC(=O)Nc1cccc(C(=O)OC2CCOC2=O)c1,0,0.18284711,17598 -221409,O=C(NC1CCSc2ccccc21)c1ccc(F)cc1,0,0.39425668,5874 -221418,Cc1ccc(C)c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.4539857,4185 -221429,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)c(C)nc21,0,0.28154263,10734 -221442,O=C(CCCN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Cl,0,0.14162606,20647 -221445,Cc1cccc(-c2noc(CN(C)C(=O)COc3ccccc3)n2)c1,0,0.1823275,17647 -221448,COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.33151087,8189 -221464,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1,0,0.0905595,23311 -221465,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3CCO)C2=O)c1,0,0.6567381,1137 -221466,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCn2ccnc2)C1=O,0,0.36082342,7017 -221468,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1ccnc1,0,0.43101993,4767 -221484,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.121270455,21935 -221486,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.23704126,13653 -221494,Cc1c(C)c2ccc(OC(C)C(=O)NCCCN3CCOCC3)c(C)c2oc1=O,0,0.11816832,22092 -221501,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)NC(C)C)(c4ccccc4)CC3)c12,0,0.14113641,20689 -221508,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,0,0.33405608,8105 -221512,CCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)csc1C,0,0.4167319,5170 -221523,Cc1ccc(NC(=O)Nc2ccon2)cc1,0,0.25456437,12416 -221532,Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1,0,0.21425308,15211 -221545,CCOc1ccc(NC(=O)Nc2ccon2)cc1,0,0.25727746,12242 -221552,CCOc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.39008224,6008 -221598,CCOc1ccc(CC(=O)N/N=C/c2sccc2C)cc1,0,0.6232462,1461 -221603,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1F,0,0.4406936,4521 -221609,Cc1cccc(NC(=O)NN2CCN(C)CC2)c1C,0,0.11989408,22007 -221624,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccc(OC)cc3OC)cc2)cc1,0,0.4191183,5111 -221639,C=CCOc1ccc(/C=N/NC(=O)C2CCCC2)cc1OCC,0,0.33721256,7953 -221640,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccnc1,0,0.28376564,10583 -221646,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1c[nH]c2ccccc12,0,0.50723886,3095 -221679,CCCCc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.25060594,12681 -221683,CCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.18065116,17798 -221687,CCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.255716,12353 -221705,Cc1ccc(CNC(=S)NC2CCC(C(C)(C)C)CC2)cc1,0,0.33303225,8133 -221712,COc1cc(/C=N/NC(=O)c2ccc(N)cc2)ccc1OC(=O)c1cccc(C)c1,0,0.66113704,1102 -221713,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.67055315,1038 -221715,COc1cc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)ccc1O,0,0.76214474,424 -221722,COc1cccc(C(=O)NN=C2CCCC2)c1,0,0.291889,10152 -221729,COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)c(OC)c2)c(OC)c1,0,0.5870611,1908 -221735,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1,0,0.25631392,12305 -221737,C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccnc1,0,0.39541566,5828 -221743,C/C(=N\NC(=O)Cc1ccccc1Cl)c1cccnc1,0,0.29889545,9779 -221747,C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)c1cccnc1,0,0.7398861,549 -221752,S=C(NCCc1ccccc1)NCc1cccc(Cl)c1,0,0.50665736,3106 -221754,S=C(NCc1ccccc1)NCc1ccco1,0,0.4648114,3946 -221757,COc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)c(OC)c1,0,0.8616334,127 -221761,COc1ccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c(OC)c1,0,0.5745334,2059 -221765,COc1cc([N+](=O)[O-])ccc1NC(=S)Nn1cnnc1,0,0.3326405,8148 -221767,NS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.41377565,5271 -221776,COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c(OC)c1,0,0.5674104,2154 -221795,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1C,0,0.3814107,6276 -221809,COc1ccccc1CNC(=S)NCc1ccc(Cl)cc1,0,0.4388583,4575 -221825,CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CC2)cc1OC,0,0.63380873,1344 -221834,COc1ccc(NC(=O)NN2CCN(C)CC2)cc1OC,0,0.2655641,11728 -221868,CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1,0,0.21855646,14935 -221870,O=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17629331,18086 -221876,CC(NC(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2,0,0.25692677,12267 -221902,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2C)c(OC)c1,0,0.14943233,20105 -221916,CCCCc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.27381736,11198 -221919,O=C(NCc1ccccn1)Nc1cccc(Cl)c1Cl,0,0.30611452,9397 -221921,COc1ccc(NC(=S)Nc2cccc3ccccc23)cc1OC,0,0.69199836,858 -221922,Cc1cc(C)cc(NC(=S)Nc2cccc3ccccc23)c1,0,0.67080027,1033 -221929,Fc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.4392951,4556 -221945,O=C(Nc1ccon1)Nc1cc(Cl)ccc1Cl,0,0.23050006,14107 -221951,O=C(Nc1cnccn1)Nc1ccccc1F,0,0.19958869,16346 -221952,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1,1,0.24770795,12903 -221966,Cc1cc(C)cc(C(=O)N/N=C/c2ccoc2)c1,0,0.58297765,1955 -221968,COc1ccc(C(=O)N/N=C\c2ccoc2)cc1,0,0.55708534,2301 -221972,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1OC,0,0.3581574,7116 -221988,COc1cccc2cc(C(=O)NCc3ccccc3Br)c(=O)oc12,0,0.26920855,11472 -221996,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(OC)c(OC)c3)ccc2c1,0,0.45772666,4103 -221998,COc1ccccc1NC(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.22240765,14660 -222000,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.18403022,17520 -222010,Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1,0,0.11532148,22239 -222013,CN1CCN(NC(=O)Nc2ccc(Br)cc2)CC1,0,0.2740098,11189 -222014,O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccccc1F,0,0.20344731,16056 -222017,COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1,0,0.28183386,10715 -222035,Cc1c(NC(=O)Nc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.24420711,13160 -222037,CCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.22743158,14326 -222043,Cc1ccccc1NC(=O)NCCCN1CCCC1=O,0,0.08010317,23622 -222053,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1,0,0.20236742,16143 -222058,Cc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.25898057,12156 -222113,CCOc1ccccc1C(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O,1,0.55299413,2351 -222120,S=C(NCc1ccccc1)NCc1ccc(Cl)cc1,0,0.5041419,3153 -222121,Cc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.34347868,7688 -222133,COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1OC,0,0.7530124,474 -222134,O=C(N/N=C/c1ccccc1Cl)C1CC1,0,0.43401647,4687 -222143,CC1CN(C(=S)Nc2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.30557376,9428 -222147,COc1cccc(NC(=O)NC2CCCCCCC2)c1,0,0.2562411,12318 -222158,Cc1ccc(NC(=O)NC2CCCCCCC2)cc1C,0,0.23831715,13564 -222161,COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1c(F)c(F)cc(F)c1F,0,0.6192139,1507 -222172,Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1,0,0.17416534,18247 -222189,COc1ccc(NC(=O)NC(C)c2ccccc2)cc1,0,0.2991798,9766 -222206,CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23748036,13624 -222225,Cc1cc(OC(C)C(=O)NNC(=O)Nc2ccc(F)cc2F)cc(C)c1Cl,0,0.25537062,12367 -222227,O=C(COc1ccc(F)cc1F)NNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.23821138,13572 -222257,Cc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.17725554,18032 -222258,Cc1ccn2c(C(=O)NNC(=O)Nc3ccc(Cl)cc3)c(C)nc2c1,0,0.48876664,3442 -222268,O=C(NN1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.28559795,10472 -222278,O=C(/C=C/c1c(F)cccc1Cl)N1CCOCC1,0,0.21762888,14986 -222284,O=C(NN1CCOCC1)c1ccccc1F,0,0.1836607,17535 -222288,COC(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.38552108,6151 -222297,CC(C)(C)c1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2)cc1,0,0.21889012,14913 -222307,COc1ccc(S(=O)(=O)n2cccc2)cc1OC,0,0.26884642,11498 -222309,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2ccccc2F)c1C,0,0.28113344,10756 -222326,O=C(COc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1,0,0.31580675,8940 -222339,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(O)c1,1,0.86224496,126 -222341,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1F,0,0.20475769,15941 -222366,S=C(NCc1ccco1)NCc1ccccc1Cl,0,0.4387571,4577 -222378,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,0,0.27468586,11140 -222390,Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.3303143,8242 -222395,COC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCC2,0,0.28322804,10618 -222401,Cc1ccc(C)c(C(C)NC(=S)NC2CCCCC2)c1,0,0.18327239,17559 -222404,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1,0,0.36594585,6815 -222425,COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O,0,0.3719164,6611 -222434,COc1ccc(CCC(=O)NNC(=O)Nc2ccccc2Cl)cc1,0,0.1959614,16631 -222441,C/C(=N\NC(=O)c1cccs1)c1ccc(C(=O)O)s1,0,0.20570135,15863 -222469,CNC(C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1,0,0.6490429,1210 -222474,O=c1c2ccccc2oc2ccc(NCCCN3CCOCC3)cc12,0,0.4656353,3922 -222478,COc1cc(C#Cc2c(-c3ccccc3)n(C)c3ccccc23)cc(OC)c1,0,0.7492557,496 -222491,CC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.22081368,14764 -222503,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1,0,0.35798788,7123 -222510,O=C(CCn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Cl)c1,0,0.24002448,13437 -222515,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.3946533,5855 -222527,Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.31577477,8942 -222542,CCCCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,0,0.071686625,23835 -222546,Cc1cc(OCC(=O)NCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.20207904,16157 -222551,Cn1c(CNC(=O)CNC(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.09818153,23000 -222559,Cc1cc(C)n(C(=O)CNC(=O)c2cccc(Br)c2)n1,0,0.16948645,18638 -222564,O=C(N/N=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2,0,0.50986916,3049 -222599,CCn1cc(C(=O)NC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.14184381,20627 -222606,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c12)OC(C)(C)CC3,0,0.19732122,16535 -222608,COc1cc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2cc1OC,0,0.23500313,13799 -222617,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)c(F)c3)cc2)nc(OC)n1,0,0.17556694,18141 -222624,O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.29826656,9810 -222639,COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.47717062,3677 -222669,Cc1cc(OC(C)C(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.28304103,10630 -222681,CC(C)OCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21,0,0.8678158,114 -222682,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.1245295,21746 -222687,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.16479282,18985 -222688,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.13011864,21410 -222690,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)cc1OC,0,0.38541186,6155 -222712,Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2F)s1,0,0.24875642,12834 -222724,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4cccnc4)C3c3cccc(O)c3)ccc2O1,0,0.19641536,16597 -222739,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.25658515,12288 -222752,CCC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O,0,0.08975943,23339 -222761,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1,0,0.14488758,20409 -222767,COc1ccccc1/C(C)=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C,0,0.5977988,1762 -222773,Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCC(=O)O)(c5ccccc5)CC4)c(C)c3cc2c1C,0,0.20570228,15862 -222780,Cc1ccc2c(Cl)c(C(=O)NCC(c3ccco3)N3CCCC3)sc2c1,0,0.34915105,7448 -222798,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)ccc1Cl,0,0.32907724,8294 -222802,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)C3c3ccc(N(C)C)cc3)ccc2O1,0,0.19415599,16763 -222806,Cc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.13977323,20786 -222811,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc12,0,0.17493972,18186 -222817,Cc1c(C)c2ccc(OC(C)C(=O)NCCCn3ccnc3)c(C)c2oc1=O,0,0.19233102,16903 -222842,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCC1CCCO1,0,0.07174371,23833 -222847,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCN3CCOCC3)ccc12,0,0.11434768,22294 -222858,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.15762863,19522 -222878,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.080013745,23624 -222888,CCCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.31520694,8975 -222892,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.5000071,3242 -222901,COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CCCCC1,0,0.23581274,13742 -222907,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c(C)c1,0,0.16185555,19213 -222914,Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCCC3,0,0.15589488,19628 -222920,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1,0,0.23582172,13740 -222923,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(N)=O)CC3)c12,0,0.14112441,20690 -222975,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCC2CCCO2)C(=O)[C@]31C,0,0.30053172,9693 -223000,O=C(Cn1c(=O)oc2ccc(Cl)cc21)Nc1ccon1,0,0.11688251,22160 -223004,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)cc1Cl,0,0.13641319,21019 -223017,O=C(Nc1sc2c(c1C(=O)O)CCCC2)C(=O)N1CCOCC1,0,0.10818293,22575 -223024,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1,0,0.13377705,21210 -223027,COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2oc1=O,0,0.05029273,24089 -223048,O=C1CN(C(=O)COc2ccccc2)c2ccccc2N1,0,0.19286549,16861 -223060,COc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O,0,0.16990082,18605 -223079,C=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(C)c(C)c2c1=O,0,0.19438836,16741 -223090,Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1,0,0.24198267,13311 -223110,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.37825903,6370 -223128,O=C(NCc1cccc(F)c1)C1CCC(=O)N(C2CC2)C1,0,0.08608312,23477 -223137,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.10123546,22882 -223149,Cc1occc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.29146165,10181 -223151,COc1ccc(OCc2cc(C(=O)N3CCN(C4CCCC4)CC3)no2)c(Cl)c1,0,0.24275726,13250 -223154,COc1ccccc1CN1CC(C(=O)NCc2cc(C(C)C)no2)CCC1=O,0,0.12584436,21661 -223158,Cc1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.38836142,6057 -223161,CCOC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.18317981,17570 -223166,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1F,0,0.1643918,19009 -223167,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccc1,0,0.18544891,17419 -223171,COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1,0,0.089366026,23354 -223172,CCn1ccnc1CN1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1,0,0.2664405,11664 -223174,Cc1noc(C)c1CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.28119597,10755 -223181,CCc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)nc1,0,0.39453062,5863 -223192,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)C1CCCCC1,0,0.13137664,21341 -223197,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.08835324,23382 -223211,CCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccccc2)cc1,0,0.20251603,16138 -223213,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.12453299,21745 -223216,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)[nH]n1,0,0.09957925,22955 -223218,O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1,0,0.23579916,13745 -223224,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.13548632,21087 -223233,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CC1,0,0.20987593,15523 -223246,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.16543555,18943 -223253,COc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.23848015,13554 -223258,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CN2CCCC2=O)cc1,0,0.2130852,15284 -223274,COC1CCCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)C1,0,0.39698133,5778 -223277,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1,0,0.2036173,16044 -223295,Cc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)cc1C,0,0.2519908,12573 -223308,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.15246408,19881 -223315,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.13647734,21014 -223325,Nc1nonc1C(=O)N/N=C\c1cc2c(cc1Cl)OCO2,0,0.67138964,1031 -223352,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nncs3)c2)CC1,0,0.13715194,20962 -223354,O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1C(=O)O,0,0.16453825,19001 -223380,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.17202951,18427 -223381,COc1ccc(CC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.18773694,17256 -223393,O=C(COc1cccc2ccccc12)Nc1cc(Cl)ccc1C(=O)O,0,0.16356929,19063 -223395,COc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.30794773,9298 -223406,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17562166,18132 -223437,O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1,0,0.31092694,9151 -223454,O=C1C(=O)N(Cc2cccnc2)C(c2cccc(Br)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.14155832,20652 -223463,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.1355038,21086 -223467,O=C(CSc1nncn1-c1ccccc1)NC1CCCC1,0,0.19874851,16402 -223488,COc1ccc(CC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.25856665,12178 -223503,Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NC1CCCCC1,0,0.12097604,21944 -223516,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.151442,19963 -223518,COC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.11983219,22012 -223522,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2cnccn2)cc1C,0,0.43019274,4788 -223534,Cc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.09774506,23019 -223569,Cc1ccc(C(=O)N(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)s1,0,0.28345862,10601 -223585,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(F)cc1,0,0.124728926,21731 -223595,CCCc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)cc1,0,0.23644282,13691 -223598,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1F,0,0.28474912,10523 -223609,CCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.25622824,12319 -223620,Fc1ccccc1CNC(=S)NC1CCCCC1,0,0.2658263,11714 -223623,Cc1cccc(NC(=S)N2CCCC2)c1,0,0.2488304,12828 -223625,CCc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.23332706,13924 -223633,CCOc1cccc2cc(C(=O)NCc3ccc(OC)cc3)c(=N)oc12,0,0.46493757,3942 -223641,CC(C)Oc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1,0,0.552178,2360 -223661,O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.27565747,11084 -223665,CC(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.46502003,3939 -223668,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O,1,0.68128353,939 -223671,Cc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1,0,0.7871288,331 -223682,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21,0,0.113247976,22361 -223684,COC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1,1,0.652201,1175 -223692,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.5656708,2177 -223694,C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.41203454,5322 -223696,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)ncn3n2)cc1,0,0.28341684,10603 -223709,COC(=O)c1sccc1NC(=O)Nc1ccccc1C,0,0.26614678,11691 -223710,COC(=O)c1sccc1NC(=O)Nc1cccc(OC)c1,0,0.24465668,13133 -223719,CCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1,0,0.21469967,15182 -223722,CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccccc4)C[C@@H]1[C@H]32,0,0.10660816,22655 -223730,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.21359146,15255 -223760,O=c1c2ccccc2[nH]c(=S)n1CCN1CCCCC1,0,0.24968609,12758 -223768,CC1CCCN(C(=O)CCCC(=O)N2CCCC(C)C2)C1,0,0.0822869,23581 -223777,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O,0,0.38854933,6049 -223797,O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15918748,19407 -223799,O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.19457649,16725 -223821,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1,0,0.26792815,11562 -223855,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCn3cnnn3)C2)cc1,0,0.21565245,15112 -223874,CCCN1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(OC)c2)CC1,0,0.18909355,17161 -223881,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1cccc(F)c1,0,0.42603016,4907 -223895,Cc1ccc(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.108200476,22574 -223896,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCOc1cccnc1,0,0.08140636,23597 -223897,COc1ccc(NC2CCCN(C(=O)c3cc(C)nc4cc(F)ccc34)C2)cc1,0,0.54531574,2467 -223898,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C,0,0.40773833,5474 -223899,O=C(c1ccccc1)C1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.09877363,22979 -223911,COc1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1OC,0,0.13227278,21295 -223920,Cc1ccc(NC2CCCN(C(=O)CCn3nccc3C)C2)cc1C,0,0.16298908,19113 -223956,Cn1ncc(Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.31615898,8929 -223979,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCC1,0,0.19774657,16497 -223990,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCOCC1,0,0.030345943,24134 -223996,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1Cl,0,0.16192189,19200 -224028,CC12CC3CC(C)(C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2,0,0.19306718,16844 -224036,O=C(Nc1ccnn1C1CCN(C2CCCC2)CC1)c1ccccc1,0,0.21018197,15492 -224037,CCn1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1,0,0.1721618,18414 -224048,CCn1nc(C(C)C)cc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.21747105,14995 -224053,Cc1cnc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)[nH]1,0,0.12287072,21850 -224063,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(C/C=C/c2ccccc2)C1,0,0.33459678,8079 -224086,CSc1ccccc1OCc1cc(C(=O)N(C)C2CCCc3ccccc32)no1,0,0.42066833,5062 -224118,COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.09111268,23294 -224121,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1ccccn1,0,0.12865365,21490 -224126,Cc1cccc(C)c1NC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.37969404,6331 -224127,CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.28109345,10761 -224157,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.10104153,22890 -224158,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCOCC1,0,0.09310114,23215 -224160,O=C(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.2821892,10692 -224177,CCOC(=O)CC1COCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1,0,0.22005345,14822 -224193,COc1ncccc1C(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1,0,0.48342428,3555 -224202,Cc1nn(C)cc1S(=O)(=O)NCc1ccccc1Cl,0,0.20076217,16252 -224221,Cc1ccc2[nH]c(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)cc2c1,0,0.35313395,7306 -224236,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc12,0,0.30840743,9276 -224261,Cc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1,0,0.20034784,16281 -224262,CCOc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OCC)cc2)cc1,0,0.11795934,22107 -224289,Cc1nc(NC(=O)CSc2nccn2C)sc1C(=O)N(C)C,0,0.19613676,16614 -224291,Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12,0,0.3191988,8776 -224303,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c1,0,0.3305519,8234 -224311,COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)NC1CC1,0,0.14544275,20367 -224322,Cc1cccc(NC(=O)c2ccc(Cl)nc2)n1,0,0.30631083,9384 -224355,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)c1,0,0.35787523,7127 -224357,Cc1cccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1C,0,0.4551584,4155 -224365,COCC(C)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.1809002,17770 -224368,COc1cc(OC)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1OC,0,0.4056946,5533 -224386,COc1ccc(CN(C)C(=O)c2sccc2-c2ccccc2)c(OC)c1,0,0.5112045,3018 -224388,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(=O)[nH]c1,0,0.12643225,21630 -224389,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)[nH]c1,0,0.21272565,15316 -224391,CC(=O)NC(CC(=O)N(Cc1ccccc1)c1cccc(C)c1)c1ccccc1,0,0.18657984,17350 -224398,CCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12,0,0.6596513,1116 -224411,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2=O)cc1,0,0.125913,21658 -224419,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c12,1,0.15397204,19770 -224423,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3,0,0.18506664,17446 -224430,CCOC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.13453126,21154 -224451,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccn4)CC2)n3C)cc1,1,0.491966,3378 -224466,O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.17956255,17868 -224479,CCCN1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,0,0.15818703,19487 -224481,CCOC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.1842565,17509 -224491,O=C(Nc1nnc(C2CC2)s1)c1cccs1,0,0.24307512,13227 -224496,Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)c(C)c2oc1=O,0,0.14636946,20297 -224515,O=C(c1ccccn1)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.17095584,18521 -224528,Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCCn2ccnc2)cc1,0,0.22866327,14233 -224544,Cc1cccc(CC(=O)Nc2sc(C(C)C)cc2C(=O)N2CCOCC2)c1,0,0.28248417,10670 -224548,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1C,0,0.17331739,18327 -224563,COC(=O)c1ccccc1NC(=O)Nc1cc(C(C)(C)C)on1,0,0.1830051,17586 -224578,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.26916674,11476 -224580,COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1,0,0.43113023,4761 -224586,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1,0,0.27931532,10868 -224598,CSc1ccccc1NC(=O)Nc1cccc2ccccc12,0,0.55968016,2258 -224607,COc1ccc(C(=O)N2CCSCC2)cc1OC1CCN(C(C)=O)CC1,0,0.11909657,22049 -224610,CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(OC)c(F)c3)C2)n(C)n1,0,0.16683523,18840 -224617,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)c(Cl)c1,0,0.12667666,21616 -224627,Cc1ccc(/C=C2\C(=O)NC(=O)N2C)o1,0,0.58860475,1892 -224629,CCCc1cc(C(=O)Nc2cc(OC)ccc2OC)cs1,0,0.32479894,8497 -224642,Cc1cccc(C)c1OCc1cc(C(=O)NCC2COCCO2)no1,0,0.30848676,9269 -224669,COc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.4657534,3915 -224679,O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCCC1,0,0.1702164,18576 -224702,Cc1cccc(OCC(=O)NC2CCCCCC2)c1C,0,0.18173207,17699 -224717,CN(C(=S)NC(=O)c1ccc(F)cc1)C1CCCCC1,0,0.35180256,7355 -224727,O=C(Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1)c1cccc(F)c1,0,0.2588649,12160 -224728,COc1ccc(OCc2cc(C(=O)NCCN3CCCC(O)C3)no2)c(Cl)c1,0,0.41758305,5147 -224756,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(C2CC2)[nH]n1,0,0.4468146,4357 -224762,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC3)c(C)c2oc1=O,0,0.03538909,24128 -224781,Fc1ccc(CNC(=S)NCc2ccccc2)cc1,0,0.41519797,5224 -224796,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.35417178,7265 -224800,O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.21337375,15262 -224816,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.2567754,12274 -224829,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.18322346,17567 -224841,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCC1,0,0.13143441,21335 -224851,COC(=O)c1sccc1NC(=O)Nc1ccccc1OC,0,0.29344946,10074 -224852,O=C(NCCCN1CCCC1=O)Nc1ccc(Br)cc1Cl,0,0.15353794,19802 -224871,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1,0,0.33132204,8196 -224875,O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,1,0.86319053,124 -224877,CC(CCc1ccccc1)NC(=O)CNC(=O)c1ccccc1Br,0,0.19602768,16622 -224879,O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccccc1F,0,0.2408529,13384 -224885,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1c(Cl)cccc1Cl,0,0.2151611,15154 -224895,CN1CCN(NC(=O)Nc2cccc(F)c2)CC1,0,0.22795254,14293 -224902,CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1,0,0.35239914,7336 -224905,O=C(N/N=C\c1ccncc1)c1ccc(Cl)s1,0,0.5435064,2498 -224910,CCOc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.20251772,16137 -224916,O=C(Cc1ccccc1Cl)N/N=C/c1cccnc1,0,0.32441965,8517 -224919,Cc1cc(C)cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.20732798,15734 -224932,NS(=O)(=O)c1ccc(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.22827978,14270 -224938,C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C1=O,0,0.25641495,12300 -224943,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC(C)O1,0,0.16514994,18959 -224949,Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)c(C)c2cc1C,0,0.3881882,6067 -224958,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)c(O)c(Br)c1,0,0.57146347,2103 -224961,O=C(N/N=C/c1ccoc1)c1ccccc1Br,0,0.5242408,2816 -224977,Cc1nnc(NC(=O)C2CCCC2)s1,0,0.1710332,18513 -224993,CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Br)s2)no1,0,0.22152926,14715 -225000,COc1ccc(NC(=O)C(c2ccc(Cl)cc2)C(C)C)cn1,0,0.26834136,11534 -225004,Cn1cccc1C(=O)NCC1CCCCC1,0,0.25744325,12232 -225010,Cc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.237751,13604 -225012,CCc1c(C)sc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C(=O)OC,0,0.14587839,20332 -225014,CN1CCCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.27372223,11204 -225021,C/C(=N\NC(=O)Cc1ccccc1)c1cccnc1,0,0.30237168,9593 -225045,CCOc1ccccc1NC(=O)Nc1ccncc1,0,0.25311667,12505 -225050,Cc1cccc(C(=O)NCC(=O)N2CCCC2)c1,0,0.1360998,21040 -225052,COc1ccccc1C(=O)NCCC(=O)Nc1cccc(C)n1,0,0.21388419,15229 -225068,CS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.32040617,8721 -225070,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCC1CCCC1,0,0.18880996,17185 -225081,Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cccnc1,0,0.20166893,16185 -225083,O=C(c1[nH]ncc1[N+](=O)[O-])N1CCOCC1,0,0.2611472,12015 -225093,Cc1ccc(S(=O)(=O)NCCC(=O)NCCSc2ccc(Br)cc2)cc1,0,0.17767422,18003 -225106,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2=COCCO2)c1,0,0.31169617,9118 -225130,CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC(C)(C)N1,0,0.15648699,19587 -225151,O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccco1,0,0.40806141,5456 -225154,COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(F)cc3)ccc2c1,0,0.32011193,8728 -225158,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.07520921,23753 -225162,Cc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccoc2C)c1,0,0.17305656,18351 -225180,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.24752134,12920 -225185,C/C(=N\NC(=O)c1ccco1)c1ccc(C(=O)O)s1,0,0.1312341,21349 -225201,COc1ccc(CCN(C)C(=O)CSc2nnc(-c3ccco3)o2)cc1OC,0,0.24430813,13155 -225206,Cc1ccc2nc(C)cc(C(=O)N/N=C/c3ccncc3)c2c1,0,0.7651051,415 -225234,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCC(C)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07186281,23828 -225252,CC1CCN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.21255127,15324 -225260,CCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)C1CCS(=O)(=O)C1,0,0.14553514,20361 -225267,COc1ccc(CCC(=O)NC2CCCCC2)cc1,0,0.26709276,11619 -225282,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC(C)O1,0,0.28019688,10819 -225286,CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCCO2,0,0.38151827,6274 -225298,O=C(O)Cc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.15036057,20030 -225302,CCOc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12,0,0.50917065,3062 -225315,CCc1cccc(CC)c1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.21077006,15441 -225318,CCOc1ccc(NC(=O)CN(C)C(=O)CSC(C)C(=O)Nc2cc(C)on2)cc1OCC,0,0.09714801,23040 -225320,Cc1cc(OCCCC(=O)NNC(=O)c2ccncc2)ccc1Cl,0,0.28370765,10585 -225325,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)C1=COCCO1,0,0.32931024,8286 -225334,O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1[N+](=O)[O-],0,0.52974105,2708 -225339,COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(OC)c1,0,0.514404,2944 -225352,CCc1noc(C)c1C(=O)Nc1ccccc1C(C)(C)C,0,0.27704036,11000 -225357,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1,0,0.15480767,19706 -225383,COc1ccc(Br)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.22414052,14546 -225392,CSc1ncccc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12773207,21541 -225396,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cn2)cc1,0,0.31929374,8767 -225407,Cc1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.10654398,22661 -225409,CCSc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)s1,0,0.10385609,22775 -225419,CCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1,0,0.18812871,17232 -225425,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.2769913,11005 -225427,CC1CCc2sc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1,0,0.29463357,10013 -225473,O=C(Nc1ccc(SC(F)F)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.23859978,13544 -225475,CCc1noc(C)c1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.1779343,17979 -225486,CCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.27698648,11007 -225488,COc1cc(NC(=O)CCC(=O)c2cccs2)cc(OC)c1,0,0.12681104,21607 -225494,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccncc1,0,0.2168478,15038 -225500,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1,0,0.50905174,3063 -225509,CCOC(=O)C1=C(COC(=O)c2ccc(Br)o2)NC(=O)NC1C,0,0.13702022,20973 -225526,COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.19919342,16374 -225532,CN(C)S(=O)(=O)c1cccc(NC(=O)c2sccc2-c2ccccc2)c1,0,0.4421298,4489 -225540,COc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)c(OC)c1,0,0.14446081,20442 -225550,CC1(C)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O,0,0.17104334,18511 -225551,Cc1noc(C)c1COc1ccc(C(=O)Nc2ccccn2)cc1,0,0.37834862,6367 -225564,CCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.19019307,17061 -225568,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)ccc2O)cs1,0,0.49183732,3384 -225570,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1,0,0.1212548,21936 -225630,Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1,0,0.12001194,22001 -225637,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)ccc1OC(F)F,0,0.18607508,17376 -225651,CCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.28659493,10422 -225670,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CC=C(c2ccccc2)CC1,0,0.16248477,19154 -225691,Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c1oc(=O)c1ccccc12,0,0.2825243,10667 -225695,CC(=O)c1cccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)c1,0,0.16883478,18694 -225702,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1ccc2c(c1)OCO2,0,0.24662593,12981 -225705,Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.40266544,5627 -225708,Cc1ccc(Cl)cc1NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,1,0.25914034,12149 -225712,CCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.16235264,19161 -225730,O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12088042,21948 -225753,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.20350982,16050 -225770,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.063748114,23975 -225783,COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2c1,0,0.18162313,17713 -225800,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)C(=O)C2C)cc1,0,0.1604379,19317 -225814,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1C,0,0.16308841,19103 -225815,O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCCC1,0,0.1507857,20006 -225824,COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.5043247,3150 -225842,CCc1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.15245898,19883 -225845,CC(=O)Nc1ccc(C(=O)OCCCOC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.21602975,15096 -225847,COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1,0,0.3629136,6930 -225880,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.5328319,2664 -225887,CCc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(CC)cc2)cc1,0,0.13818794,20894 -225903,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.19324082,16826 -225904,CN(C)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.25923696,12140 -225911,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1,0,0.1752245,18166 -225914,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.17844969,17945 -225917,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.2667779,11643 -225956,CN(C)S(=O)(=O)c1cccc(COC(=O)Cc2c(F)cccc2Cl)c1,0,0.20682412,15774 -225960,CCOC(=O)/C=C/C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.2979077,9833 -225962,O=C(NCCc1ccc(Cl)cc1)C12CC3CC(CC(O)(C3)C1)C2,0,0.2484971,12856 -225967,COc1ccc(CCNC(=O)c2cccn2C)cc1,0,0.24655785,12988 -225980,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)ccc1O,0,0.34066638,7795 -225987,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccn1,0,0.4636657,3976 -226001,CCOc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.14339979,20516 -226018,CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)s1,0,0.2503778,12699 -226066,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC,0,0.48252848,3579 -226089,O=C(CNC(=O)c1ccc(Br)o1)NCCc1ccc(F)cc1,0,0.078884244,23660 -226096,Cc1ccc(NC(=O)CNC(=O)c2ccco2)nc1,0,0.14098977,20702 -226099,CCOc1ccccc1N1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1,0,0.36793697,6747 -226109,O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1F,0,0.20489255,15936 -226113,Cc1cnc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.15534379,19673 -226124,O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCc2ccccc2C1,0,0.27316672,11243 -226132,CN(Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N)c1ccccc1,0,0.5970667,1775 -226148,CC(OC(=O)/C=C/c1cccc(F)c1)C(=O)NC1CCCCC1C,0,0.20941089,15563 -226154,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC(=O)c1ccccc1,0,0.29573312,9946 -226159,C/C(=N\NC(=O)c1ccc(O)cc1O)c1cccnc1,0,0.7092415,733 -226177,CCOC(=O)c1ccccc1NC(=O)COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.06725806,23927 -226183,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccccc2OC)c(OC)c1,0,0.26400048,11829 -226194,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.14458871,20436 -226198,N/C(=N\OC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.3464981,7568 -226203,CCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28054914,10798 -226204,COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1,0,0.27962634,10853 -226207,Cc1ccc(CN2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.25695598,12266 -226211,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.5370563,2589 -226213,C=CCNC(=O)c1cc(-c2ccncc2)nc2c(C)cc(C)cc12,0,0.69259584,852 -226239,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2c(F)cccc2Cl)C(=O)[C@]31C,0,0.3416474,7762 -226277,Cc1c(C)c2ccc(OCC(=O)Nc3ccccn3)cc2oc1=O,0,0.19741814,16526 -226282,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1cc(C)sc1C,0,0.6454986,1235 -226302,Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.17757638,18015 -226303,O=C(O)[C@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.124483615,21747 -226314,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.1538298,19779 -226315,CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.17169575,18462 -226324,N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCC2,0,0.31653985,8901 -226345,COc1ccc(/C=C2\SC(=O)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1,0,0.3768717,6408 -226359,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.58879054,1889 -226365,Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.13849111,20872 -226367,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.08967111,23342 -226374,CCCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)c(Cl)cc12,0,0.19571061,16642 -226416,CC(=O)c1cccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1,0,0.23848547,13553 -226425,CC1c2cc3c(cc2CCN1S(=O)(=O)c1ccccc1)OCCCO3,0,0.46362314,3978 -226426,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2oc1=O,0,0.23224115,13987 -226427,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1,0,0.100745425,22904 -226428,Cc1cccc(N2CCN(C(=O)COc3cc4oc(=O)cc(C)c4cc3Cl)CC2)c1C,0,0.3239521,8545 -226438,COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1,0,0.084790245,23510 -226458,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,0,0.19199547,16938 -226475,CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)O)c(C)c2oc1=O,0,0.1298783,21421 -226481,CCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.46959507,3826 -226490,Cc1cc(OC(C)C(=O)NCCCn2ccnc2)c2c(C)cc(=O)oc2c1,0,0.30118185,9663 -226498,CCCn1c(=O)n(CC(=O)NCC2CCCO2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.22424981,14532 -226504,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(N)=O)CO1,0,0.2156871,15111 -226507,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCCCCC2)cc1OC,0,0.1311842,21353 -226516,CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1,0,0.09322922,23206 -226520,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,0,0.3981364,5750 -226529,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1,0,0.14658338,20284 -226536,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1Cl,0,0.21725787,15007 -226560,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.22282217,14631 -226574,CC1c2cc3c(cc2CCN1CC(=O)Nc1ccccc1)OCCCO3,0,0.25882986,12164 -226582,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.13420902,21184 -226599,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.14577623,20337 -226604,O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.24717388,12942 -226624,COc1ccc2[nH]c(C(=O)N3CCc4ccccc4C3)c(C)c2c1,0,0.42307174,4985 -226634,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NC1CCCC1,0,0.095033824,23137 -226666,CCOc1cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.42361385,4966 -226669,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.12396728,21782 -226694,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.11843714,22083 -226709,CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.20601895,15840 -226725,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.054962426,24057 -226729,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccc(Cl)s3)C2)CC1,0,0.20678942,15776 -226758,O=C(OCC(=O)N1CCCC1=O)c1cccc([N+](=O)[O-])c1,0,0.10152512,22874 -226766,Cc1ccc(S(=O)(=O)NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.28172758,10720 -226791,COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1,0,0.40509716,5552 -226805,O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1935521,16802 -226810,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1,0,0.23439382,13847 -226841,CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1,0,0.15286292,19852 -226848,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.13084656,21369 -226849,O=S(=O)(c1ccsc1)N1CC=C(c2ccccc2)CC1,0,0.24489664,13116 -226858,Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO)c1,0,0.21712556,15017 -226863,Cn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1,0,0.28967956,10270 -226865,COc1ccc(CCNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.46513355,3938 -226868,O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1Cl,0,0.46002775,4055 -226877,COc1cccc(OC)c1C(=O)NC(=O)NNc1cc(C(F)(F)F)cc(C)n1,0,0.438979,4570 -226878,O=C1OCc2ccc(NC(=O)c3ccccc3C(=O)O)cc21,0,0.09837672,22993 -226947,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(OC)cc1,0,0.08987735,23335 -226966,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(OC)c1,0,0.103819706,22780 -226992,O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.1680088,18751 -227030,CCn1ncc(Cl)c1C(=O)NC(=S)Nc1ccccc1Br,0,0.8432423,165 -227033,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1,0,0.16429724,19014 -227035,COc1ccc(NC(=O)CS(=O)c2ccc(F)cc2)cc1,0,0.21191145,15361 -227046,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1,0,0.3005085,9694 -227048,CC1CN(C(=O)CS(=O)(=O)Cc2ccc(Cl)cc2)CC(C)O1,0,0.17783853,17983 -227064,O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1-n1cccc1,0,0.3357165,8019 -227079,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc(F)cc1,0,0.2114866,15393 -227085,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC1,0,0.09430781,23170 -227097,N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1ccc(F)cc1,0,0.25000653,12731 -227108,Cc1ccccc1C(=O)Oc1ccc(Cl)cc1C(=S)N1CCOCC1,0,0.38467973,6178 -227145,c1ccc(CNc2ncnc3ccccc23)cc1,0,0.39141828,5962 -227146,c1ccc(CNc2ncnc3ccccc23)cc1,0,0.39141828,5963 -227161,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.24555802,13063 -227167,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C)CC1,0,0.2491503,12802 -227172,CC(C)CN1CCN=C1Nc1ccccc1,0,0.34197354,7746 -227194,COc1ccc(OC)c(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1,0,0.7509923,485 -227212,Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)s1,0,0.2535297,12482 -227239,COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1,0,0.19535124,16675 -227256,CC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.36835173,6733 -227262,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.109604515,22513 -227279,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)no1,0,0.2278772,14298 -227280,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CCc1ccccn1,0,0.28764078,10378 -227310,O=S(=O)(NCCc1ccccc1)c1ccc(Br)s1,0,0.2239017,14562 -227329,CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1,0,0.079767294,23637 -227332,Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.21128513,15404 -227369,Cc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1C,0,0.10792251,22593 -227370,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.13647373,21015 -227371,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.27707565,10995 -227379,CCCCN1CCN=C1Nc1ccccc1,0,0.29512864,9979 -227380,CC(CCN1C(Nc2ccccc2)=NC[C@@H]1C)c1ccccc1,0,0.32133403,8672 -227381,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1,0,0.14471777,20425 -227391,COc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)cc1,0,0.73899925,552 -227393,Cc1ccc(S(=O)(=O)CC(=O)N2CC(C)OC(C)C2)cc1,0,0.25841627,12186 -227394,COc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.26344886,11863 -227399,CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccco2)CC1,0,0.2659945,11701 -227405,CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1Cl,0,0.16886975,18692 -227412,CN(C)c1c(F)cc(C(=O)NC(=O)NCc2cccnc2)cc1F,0,0.31617004,8928 -227454,Cc1cc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c(Cl)cc1Cl,0,0.15361778,19793 -227455,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0,0.5554266,2317 -227462,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.30612826,9396 -227485,COc1cc(C(=O)NCCN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.55981326,2255 -227500,c1ccc(CNc2ncnc3nc[nH]c23)cc1,0,0.28525385,10492 -227506,COc1cc(C(=O)Nc2cnc(NC(=O)C(C)C)cc2C)cc(OC)c1OC,0,0.41142303,5343 -227507,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.24702977,12952 -227508,O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCCCC2)CC1,0,0.21095513,15430 -227512,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.32891718,8300 -227539,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.29085743,10208 -227548,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0,0.29102942,10201 -227549,CNC(=O)OCc1cccc(COC(=O)NC)n1,0,0.25094983,12662 -227566,c1ccc2cc(CC3=NCCN3)ccc2c1,0,0.34047893,7808 -227571,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0,0.37608442,6434 -227587,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0,0.21835405,14943 -227611,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,0,0.7849676,344 -227636,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,0,0.26194715,11964 -227642,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,0.6620263,1096 -227672,O=C1CCC(=O)N1CO,0,0.15016045,20040 -227713,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0,0.33550674,8025 -227727,Nc1ccncc1N,0,0.28240517,10681 -227733,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0,0.34950626,7430 -227741,NCCNC(=O)c1ccc(Cl)cn1,0,0.31761196,8856 -227775,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C,0,0.19080923,17016 -227776,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1,0.50470495,3141 -227782,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,0,0.14260879,20568 -227812,O=c1cc[nH]c(=O)[nH]1,0,0.20068261,16258 -227833,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0,0.09126401,23288 -227854,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,1,0.685816,908 -227863,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0,0.43225795,4728 -227868,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0,0.34239623,7736 -227887,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,1,0.12814432,21512 -227888,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O,0,0.28835884,10337 -227893,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1,0,0.45152372,4252 -227896,OCc1ccc(Cl)cc1Cl,0,0.29227334,10129 -227897,NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0,0.55318916,2347 -227913,O=C(CCc1ccccc1)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.25088578,12668 -227915,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2OC)CC3)cc1,0,0.31857488,8808 -227919,CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.2550262,12386 -227923,CCCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(OC)cc2)s1,0,0.22788577,14297 -227928,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1,0,0.21934907,14879 -227951,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1C,0,0.24177907,13328 -227968,O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NCC1CCCO1,0,0.23735796,13635 -227985,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1c2ccccc2CC1C,0,0.5900102,1873 -227987,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccc(F)c1,0,0.21428469,15209 -227989,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCC1CCCO1,0,0.056082632,24049 -227993,CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.28217974,10693 -228015,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1,0,0.28915033,10291 -228020,CCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1,0,0.21985814,14843 -228022,CCN1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1,0,0.19853069,16421 -228033,C=CCn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.12422307,21768 -228043,CC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1,0,0.21167122,15379 -228052,COc1ccccc1/C=C/C(=O)NC(=S)N1CCOCC1,0,0.49520206,3314 -228093,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1,0,0.22994763,14143 -228108,O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC1CCCCC1,0,0.11498075,22258 -228116,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1,0,0.15905613,19422 -228146,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NC1CCCC1,0,0.090773255,23303 -228151,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)c(F)c1F,0,0.10154125,22873 -228161,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C(=O)N2CCN(C)CC2)cc1,0,0.24020569,13429 -228162,Cc1ccc(S(=O)(=O)N(CC(=O)c2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.2577773,12214 -228167,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.34722915,7532 -228180,CCN(c1cccc(C)c1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.35725385,7151 -228183,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1,0,0.4029729,5614 -228184,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.40591037,5526 -228185,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1OC,0,0.30677256,9358 -228193,CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)CC1,0,0.10283794,22818 -228200,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1,0,0.70157987,786 -228205,CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.5189303,2881 -228228,O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.25339732,12493 -228230,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.17498884,18184 -228240,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccc(F)cc1,0,0.21618068,15084 -228243,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC1CCCC1,0,0.12000178,22003 -228248,COc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.31355107,9055 -228265,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1F,0,0.13775192,20927 -228266,Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1Cl,0,0.19740607,16528 -228267,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1cccs1,0,0.16493285,18976 -228288,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCCc1ccccc1,0,0.056314632,24047 -228291,COCCn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.13777906,20925 -228302,Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1C,0,0.29656187,9902 -228308,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(F)cc1F,0,0.23057814,14104 -228324,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1,0,0.4533889,4201 -228339,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1,0,0.1961419,16613 -228342,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1,0,0.23942164,13483 -228360,COc1ccccc1-n1c(CNC(=O)c2ccco2)n[nH]c1=S,0,0.19788252,16476 -228391,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.2638532,11837 -228392,COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NC4CCCC4)co3)CC2)cc1,0,0.1367848,20993 -228409,CNC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C,0,0.33466792,8073 -228412,CC(=O)Nc1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1,0,0.10554699,22705 -228416,COc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1,0,0.37487024,6479 -228461,Cc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.20911719,15580 -228462,CCOc1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.2015515,16194 -228483,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.34992227,7423 -228484,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.1011109,22887 -228486,COc1ccc(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)cc1,0,0.2568701,12270 -228488,COc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc21,0,0.26354536,11858 -228494,Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)cc1,0,0.6269669,1426 -228510,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1cccc(F)c1,0,0.24289708,13239 -228516,CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.28363216,10590 -228537,CC1CC(NC(=O)c2c(O)nc3ccccn3c2=O)CC(C)(C)C1,0,0.24520849,13093 -228550,COc1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1,0,0.55493593,2323 -228575,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(F)c(F)c2)cs1,0,0.28877893,10319 -228577,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1,0,0.27205363,11309 -228578,COc1ccccc1CNC(=O)Cc1csc(NC(=O)Nc2ccccc2OC)n1,0,0.23981662,13452 -228593,Cc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.21916443,14893 -228594,COc1cccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cc(C)ccc2C)c1,0,0.36173677,6979 -228606,Cn1c(N)c(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.17881864,17916 -228611,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCc1ccccc1,0,0.28217915,10694 -228626,CCOC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCN(C(=O)OC)C2,0,0.45119178,4258 -228631,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1C,0,0.35587382,7206 -228635,COCCn1c(SCC(=O)Nc2ccccc2F)nc2c([nH]c3ccccc32)c1=O,0,0.26891035,11490 -228647,Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.16011877,19339 -228651,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c(OC)c1,0,0.41341317,5282 -228657,O=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15885702,19437 -228696,O=C(C1COc2ccccc2O1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,0,0.4360444,4633 -228697,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3Cl)nnc2n1,0,0.14482248,20419 -228709,Cc1cc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)ccc1F,0,0.190971,17005 -228718,O=C(NCC1CCCN1S(=O)(=O)c1ccccc1)c1cccc(Cl)c1,0,0.4350425,4664 -228726,COc1ccc(CCNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.34024617,7815 -228734,COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.15136296,19969 -228736,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CC2)c1,0,0.20965874,15536 -228740,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.14842044,20169 -228763,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.3852428,6161 -228778,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1Cl,0,0.13721518,20957 -228814,COc1cccc2sc(N3CCN(C(=O)c4ccco4)CC3)nc12,0,0.27366325,11211 -228816,Cc1cc(C)cc(NC(=O)C(=O)NCCCN2CCCC2=O)c1,0,0.17952591,17871 -228832,O=C(NCc1ccc(F)cc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.4191739,5106 -228861,Cc1cccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c1,0,0.1537804,19784 -228864,COc1ccccc1CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.19665664,16579 -228870,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2F)cc1C,0,0.2929651,10098 -228878,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nncc1=O,0,0.16362688,19062 -228882,CCOC(=O)N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.22633532,14388 -228883,COc1ccc(N2CCN(S(=O)(=O)c3c(C)n(C)c(=O)n(C)c3=O)CC2)cc1,0,0.18323839,17565 -228899,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCCCC1,0,0.15595128,19624 -228901,O=C(CSc1nccn(-c2ccc(F)c(F)c2)c1=O)NC1CCCC1,0,0.14963286,20094 -228904,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(F)cc1,0,0.24361439,13193 -228905,COc1ccccc1-n1ccnc(SCC(=O)NCc2ccccc2)c1=O,0,0.22551729,14450 -228915,O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.06861214,23895 -228937,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2C)c1,1,0.61092377,1600 -228965,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.19777893,16492 -228975,COc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1OC,0,0.17780529,17986 -228985,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1F,0,0.24207133,13304 -228995,CC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,0,0.11953662,22034 -228997,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1,0,0.11192525,22413 -229001,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.2620422,11955 -229003,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)CC1=O,0,0.1545366,19717 -229005,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC,0,0.16499634,18968 -229036,O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccccc1F,0,0.14283144,20549 -229038,CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.21896501,14906 -229047,O=C1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21,0,0.20481227,15939 -229048,CCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1,0,0.059983615,24012 -229050,CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.15068603,20012 -229056,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.23466809,13834 -229060,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.23482244,13821 -229062,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1,0,0.28960064,10274 -229069,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCCc3ccccc3)CC2)cc1,0,0.14399773,20474 -229085,CCOc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1,0,0.33284754,8142 -229093,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.26565906,11725 -229123,Nc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.19218719,16918 -229145,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1F,0,0.2836679,10587 -229147,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)c(F)c1,0,0.26614907,11690 -229175,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1901088,17067 -229177,COc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1,0,0.39211422,5938 -229182,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1c(F)cccc1F,0,0.33460495,8077 -229187,COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)c([N+](=O)[O-])cc1OC,0,0.4655926,3923 -229202,CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.118015796,22103 -229213,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2515615,12612 -229240,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2,0,0.15450214,19723 -229250,Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1,0,0.17875838,17922 -229278,COc1cccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1,0,0.6567653,1136 -229284,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccccc1,0,0.18890324,17176 -229302,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)c(OC)c1,0,0.42909148,4820 -229322,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1,0,0.13146798,21333 -229326,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.12006922,21994 -229332,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2ccccc21,0,0.07008276,23858 -229355,Cc1csc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)n1,0,0.18086603,17772 -229361,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(OC(F)(F)F)cc1,0,0.17214473,18416 -229371,Cc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1,0,0.20458479,15958 -229373,Cc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1,0,0.20253466,16135 -229379,Cc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.3074217,9327 -229398,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.72177196,649 -229400,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.71264666,718 -229401,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1,0,0.44288334,4458 -229413,Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCCN1CCOCC1,0,0.2835166,10598 -229420,COc1ccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)cc1OC,0,0.57167417,2100 -229428,O=C(CSc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.27876988,10888 -229466,O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1ccc(F)cc1F,0,0.24827945,12868 -229470,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2,0,0.32221854,8627 -229473,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C)c3C)nc1=O)CCC2,0,0.15102807,19993 -229479,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1,0,0.09711046,23045 -229493,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2F)cc1,0,0.24180277,13324 -229504,CC1Cc2ccccc2N1C(=O)c1cc2cccnc2n(C)c1=O,0,0.4690248,3841 -229506,COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.49041894,3415 -229508,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)C1,0,0.20256694,16130 -229514,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.1760817,18100 -229524,COc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.13424549,21182 -229528,CC(C)CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.35963064,7061 -229534,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.12061093,21969 -229550,Cc1cccc(CC(=O)NC2CCS(=O)(=O)C2)c1,0,0.1917102,16961 -229600,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c1,0,0.121754535,21908 -229626,Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,0,0.07797846,23689 -229634,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)NCCc1ccccc1,0,0.14655119,20288 -229635,CCCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1,0,0.2151962,15149 -229645,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc12,0,0.25106734,12653 -229647,CCN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.23416343,13867 -229648,CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.11074876,22460 -229650,COc1ccc(/C=C/C(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1,0,0.53541446,2605 -229664,Cc1ccc(C)c(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)c1,0,0.51359344,2968 -229707,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCC2)c1,0,0.26454955,11788 -229747,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3246974,8501 -229753,COC(=O)Cn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21,0,0.23914462,13504 -229756,CCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.17324378,18334 -229760,COc1ccc(CCNC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1OC,0,0.1935492,16803 -229769,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1,0,0.18940377,17119 -229770,Cc1cccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc12,0,0.2333095,13925 -229775,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccco3)nc2c1,0,0.25536677,12368 -229781,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.23253384,13973 -229782,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.28865346,10323 -229783,COc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.28597313,10451 -229784,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC1,0,0.21098699,15425 -229785,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccc(F)c1,0,0.24678972,12971 -229792,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nnc(CC)s3)n12,0,0.1458508,20334 -229808,COc1ccc(OC)c(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.3916574,5956 -229818,O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.29468173,10009 -229819,COc1cccc(C(=O)NCCS(=O)(=O)NC2CCCC2)c1,0,0.15111573,19987 -229827,CC(C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O,0,0.19325007,16825 -229830,COc1ccc(CNS(=O)(=O)CCNC(=O)c2cccc(OC)c2)cc1,0,0.4516334,4250 -229836,CN1CCN(C(CNC(=O)C(=O)NC2CCCC2)c2ccc(F)cc2)CC1,0,0.1560543,19617 -229841,COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.2240693,14551 -229853,COc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,0,0.50381285,3159 -229870,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1,0,0.19084065,17011 -229879,Cc1ccc2nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(=O)n2c1,0,0.21339823,15261 -229885,Cc1cccn2c(=O)nc(SCC(=O)Nc3cccc4ccccc34)nc12,0,0.42407936,4951 -229889,Cc1cccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc12,0,0.26677078,11645 -229890,O=C(CSc1nc(=O)n2ccccc2n1)OCc1ccccc1,0,0.115214765,22243 -229904,Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1,0,0.15527982,19676 -229911,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccccc2C)cc1,0,0.5204841,2864 -229918,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2,0,0.17593716,18111 -229921,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1,0,0.42225814,5013 -229926,COc1cccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)c1,0,0.12370605,21797 -229929,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15558864,19652 -229937,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.22104621,14747 -229979,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3F)nc(=O)n2c1,0,0.34109145,7776 -229997,COc1cccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.32574004,8444 -230004,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCC1,0,0.11335142,22355 -230023,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.31378043,9045 -230034,CSc1cccc2sc(NC(=O)C3=COCCO3)nc12,0,0.6853063,912 -230037,Cc1cc(C)c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.22259839,14648 -230048,N#Cc1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.19817689,16453 -230062,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1,0,0.36954162,6695 -230096,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1C(F)(F)F,0,0.27585626,11070 -230099,Cc1cc(NC(=O)CSc2nc3c(c(=O)n2C)SCC3)no1,0,0.12218588,21892 -230103,O=S(=O)(c1ccccc1)N1CCC(c2ccccc2)CC1,0,0.25670737,12277 -230148,CCc1ccc(O)c(CNCCNCc2cc(CC)ccc2O)c1,0,0.62073666,1489 -230149,O=S(=O)([O-])C(c1ccccc1)[n+]1ccccc1,0,0.32231215,8623 -230151,O=[N+]([O-])c1ccccc1Nc1cccnc1,0,0.2824469,10673 -230160,N#CC(c1ccccc1)c1cnccn1,0,0.36401632,6891 -230181,Cc1cccc(C(=O)Nc2nsc(N)n2)c1,0,0.3376571,7935 -230217,Cc1nc(/N=C\c2ccc(N(C)C)cc2)sc1C,0,0.6242022,1449 -230234,C=CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1,0,0.4844878,3533 -230242,O=C(NC(=S)Nn1cnnc1)c1ccccc1,0,0.36172494,6981 -230251,COc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)C(C)C(=O)N5CCC4)CC2)cc1,0,0.29748404,9857 -230260,COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.4382271,4588 -230268,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1,0,0.18236923,17644 -230283,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)C1CC1,0,0.23809406,13579 -230288,CC1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1,0,0.24533081,13077 -230329,COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1,0,0.11683467,22164 -230338,NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1,0,0.11965956,22025 -230342,NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.307498,9322 -230370,Cc1ccn2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2c1,0,0.26288208,11902 -230371,Cc1ccn2c(=O)nc(SCC(=O)c3ccccc3)nc2c1,0,0.3560109,7194 -230388,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1ccco1,0,0.25349283,12485 -230412,CCc1nc(SCC(=O)Nc2ccc(F)cc2F)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.21078148,15438 -230427,CC1(C)Cc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C(C)(C)N1,0,0.628288,1411 -230430,CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.09931139,22968 -230458,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1,0,0.3446682,7639 -230490,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC,0,0.34934708,7436 -230508,CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,0,0.1318924,21311 -230512,COc1cccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.34121498,7772 -230520,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc1c32,0,0.26049277,12054 -230528,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCC3OCCO3)s2)CC1=O,0,0.20746353,15720 -230547,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCC1CCCO1,0,0.07616343,23734 -230578,Cc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1,0,0.12149025,21923 -230587,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.11390184,22323 -230589,COc1ccccc1CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(C)ccc1C,0,0.43306985,4709 -230606,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1F,0,0.14406958,20467 -230634,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1,0,0.09495862,23141 -230638,Cc1cc(C)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c(C)c1,0,0.33795354,7925 -230641,COc1ccccc1C(=O)NCC(c1cccs1)N1CCc2ccccc21,0,0.32316986,8590 -230661,COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.3650117,6847 -230662,COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC,0,0.76052946,432 -230664,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1,0,0.26147866,11995 -230666,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,0,0.32399738,8541 -230673,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,0,0.30769658,9314 -230687,O=C1CC(NS(=O)(=O)c2ccccc2)CN1c1ccc2c(c1)OCCO2,0,0.33629668,8001 -230694,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cccs3)CC2)cc1,0,0.29821637,9814 -230698,O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.23125473,14062 -230728,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c(OC)c1OC,0,0.26954067,11447 -230734,CCOc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.20457245,15961 -230738,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1,0,0.14997795,20060 -230747,Cc1ccc(C)c(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1,0,0.31928754,8768 -230771,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12,0,0.08603983,23478 -230780,CN1CCN(C(CNC(=O)C(=O)NC2CCCCC2)c2ccc(F)cc2)CC1,0,0.14262475,20565 -230782,CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.14347082,20513 -230786,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2,0,0.24809007,12880 -230787,Cc1csc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)n1,0,0.1924132,16901 -230805,Cc1cccc(NC(=O)CSc2nc(=O)n3ccccc3n2)c1C,0,0.15772268,19520 -230812,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccn1,0,0.17822413,17962 -230826,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.08435728,23516 -230829,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1,0,0.36465645,6867 -230838,Cc1ccc(C(O)Cn2nc(C)cc2C)cc1,0,0.3273938,8368 -230882,CCOc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.3666249,6796 -230890,Cc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1,0,0.18808652,17236 -230893,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C,0,0.18398967,17522 -230918,Cc1cc(C)n(CC(C)(O)c2ccccc2)n1,0,0.28746718,10386 -230931,O=C(NN=C1CCCCC1)Nc1ccccc1Cl,0,0.19355437,16801 -230934,Cc1cccc(Cn2nnc3ccccc32)c1O,0,0.22515894,14464 -230941,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCCC2,0,0.2424993,13271 -230946,CN(C)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,1,0.20642637,15806 -230968,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)c1ccccc1,0,0.15141605,19965 -230981,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2n1,0,0.13694802,20978 -230992,CCOC(=O)N1CCN(C(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)CC1,0,0.12858602,21496 -231000,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)c(C)c1,0,0.37912506,6354 -231006,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20336999,16063 -231016,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1,0,0.16513593,18960 -231033,Cc1cccn2c(=O)c(C(=O)NC3CC(C)CC(C)(C)C3)c(O)nc12,0,0.35347983,7294 -231039,Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2cccs2)c1,0,0.46432814,3957 -231043,CCOc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1OCC,0,0.19143702,16983 -231047,CC(=O)Nc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.21707536,15021 -231048,O=C(CCc1ccccc1)NCC(c1ccco1)N1CCc2ccccc21,1,0.25414562,12443 -231081,O=C1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)Oc2ccccc21,0,0.35018754,7414 -231082,O=C1CC2(CCN(C(=O)c3c(F)cccc3F)CC2)Oc2ccccc21,0,0.29407647,10043 -231084,COc1cccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)c1,0,0.38785595,6079 -231100,COc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.22628471,14392 -231104,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)cc1F,0,0.29356393,10066 -231106,CCOc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.15514873,19689 -231119,O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.09076742,23305 -231123,COc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.19864582,16410 -231138,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1,0,0.2159233,15099 -231141,O=C(NCCCN1CCCC1=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.13163863,21323 -231143,Cc1ccc(C(=O)NCCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.1714716,18489 -231157,Cc1cccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc12,0,0.27567893,11081 -231164,Cc1ccc(C)c(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1,0,0.60328877,1702 -231165,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.60581326,1668 -231168,NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.17311017,18341 -231177,O=C(COc1ccccc1)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.16734697,18801 -231182,CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,0,0.17267025,18381 -231186,CC1C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4C(N)=O)cc1c32,0,0.35769477,7132 -231209,CCN(CC)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.67947155,954 -231211,COc1ccccc1NC(=O)COc1cccc2c1CCNC2=O,0,0.19269906,16877 -231216,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1,0,0.2317145,14026 -231239,COc1ccc2cc(CCNC(=O)c3cc4ccccc4o3)c(=O)[nH]c2c1,0,0.58171403,1969 -231246,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)CC1,0,0.24192043,13315 -231295,COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1OC,0,0.27451134,11150 -231307,CCOc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.21471304,15178 -231318,O=S(=O)(Nc1ccc(-c2ccc3nncn3n2)cc1)c1ccccc1Cl,0,0.42277658,4997 -231337,CCN1CCc2c(OCC(=O)Nc3ccccc3)cccc2C1=O,0,0.19143273,16984 -231341,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c(OC)c1,0,0.14245556,20577 -231347,O=C(NC1CC(=O)N(c2ccccc2)C1)C(=O)c1c[nH]c2ccccc12,0,0.46386793,3972 -231380,CCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)cc1,0,0.25391537,12452 -231388,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccccc1Cl,0,0.12506518,21713 -231400,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O,0,0.097509176,23029 -231416,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.44113398,4509 -231424,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.30218554,9605 -231436,Cc1ccc2nc(SCC(=O)NC3CCCC3)nc(=O)n2c1,0,0.27411377,11185 -231439,Cc1ccc(-c2cnc(SCCNC(=O)c3ccco3)[nH]2)cc1,0,0.22424804,14533 -231456,COc1ccccc1N1CC(C(=O)Nc2nnc(SCc3cccnc3)s2)CC1=O,0,0.18202275,17676 -231459,O=C1CC2(CCN(C(=O)c3ccc(F)c(F)c3)CC2)Oc2ccccc21,0,0.25418139,12440 -231465,Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.18550093,17415 -231477,COc1ccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.14507602,20395 -231478,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,1,0.2247125,14499 -231481,COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.17468412,18203 -231484,COc1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1OC,0,0.26737195,11596 -231495,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1,0,0.115042746,22252 -231518,Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1,0,0.2935286,10068 -231547,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1,0,0.39638153,5794 -231548,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.32747227,8358 -231563,CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc2n1,0,0.18092835,17766 -231578,COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.16493544,18975 -231582,Cc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1,0,0.19253607,16888 -231593,COc1cc(C(=O)Nc2nnc(C3=COCCO3)o2)cc(OC)c1OC,0,0.48342863,3554 -231597,CCOc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2,0,0.2475865,12911 -231629,Cc1ccc(S(=O)(=O)N2CC(O)C2)cc1,0,0.24846563,12858 -231657,CC(=O)c1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.25959653,12123 -231659,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(F)cc3)c(=O)c2S1,0,0.16300125,19111 -231661,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SC(C)C3)cc1,0,0.19371928,16791 -231675,CC(C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.27614096,11058 -231682,CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1,0,0.1455885,20356 -231733,CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)C1=O,0,0.22054307,14778 -231738,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CC2)c1,0,0.16105916,19278 -231741,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1,0,0.20387647,16025 -231742,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC2CCCC2)cc1,0,0.14224422,20590 -231777,Cc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.24135892,13350 -231778,Cc1cc(=O)oc2cc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)ccc12,0,0.37277785,6565 -231784,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n(-c3ccccc3)n2)cc1C,0,0.2816219,10730 -231800,COc1ccc(-c2csc(NC(=O)CSc3nnnn3C)n2)cc1OC,0,0.2877338,10370 -231820,Cc1ccccc1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14502802,20400 -231831,O=C(COC(=O)Cc1c(F)cccc1Cl)NC1CCS(=O)(=O)C1,0,0.074122444,23779 -231851,CC(C)Cc1nccs1,0,0.28549019,10476 -231880,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(F)cc3)c2)CC1,0,0.3131777,9070 -231891,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(O)cc3)ccc21,0,0.4661207,3902 -231896,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCCc2ccccc2)cc1,0,0.10808597,22581 -231897,Cc1ccsc1C(=O)N1CC=C(c2ccccc2)CC1,0,0.295236,9972 -231915,CC(OC(=O)c1cc(Br)ccc1O)C(=O)NCc1ccc2c(c1)OCO2,0,0.1792634,17886 -231916,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.31916556,8778 -231935,CCOc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)cc1OCC,0,0.078937225,23659 -231953,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1c(=O)oc2ccccc21,0,0.21926633,14884 -231972,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.49763444,3276 -231980,CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC,0,0.5738488,2066 -231996,CC(C)CN(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1,0,0.20895414,15588 -232001,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)c1,0,0.14496233,20404 -232004,CCc1ccc(C(=O)NNC(=O)CN2C(=O)NC(CC)(c3ccccc3)C2=O)cc1,0,0.25230205,12557 -232020,Cc1cc(C)c(NC(=O)CNC(=O)Cc2sc(C)nc2-c2ccc(F)cc2)c(C)c1,0,0.3476751,7511 -232065,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.2663794,11669 -232073,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1C,0,0.36730337,6764 -232079,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1cc(C)ccc1Cl,0,0.31079942,9159 -232084,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1[N+](=O)[O-],0,0.23498131,13804 -232086,CN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.045250125,24110 -232087,CC(Sc1nc2ccccc2c(=O)n1C)C(=O)NC1CCCCC1C,0,0.12244567,21883 -232104,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)c1,0,0.46847275,3850 -232106,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.17199601,18433 -232121,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(C(C)CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1566092,19582 -232144,CC1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1,0,0.16824567,18734 -232153,Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)s1,0,0.5265033,2764 -232171,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccc(NC(C)=O)c3)c2)cc1,0,0.24521239,13091 -232174,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1,0,0.23500079,13800 -232196,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2cccs2)cc1,0,0.17778157,17989 -232213,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.34062567,7797 -232220,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.18026997,17820 -232235,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.06665497,23934 -232252,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.37194213,6610 -232271,COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.2258539,14427 -232275,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c2c1,0,0.6257048,1436 -232297,Cc1cccc(C(C)C)c1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.32989758,8259 -232323,CCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.082718104,23570 -232329,O=C(Nc1ccncc1)c1cc2ccccc2cc1O,0,0.5416944,2522 -232340,COCCN(CCOC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.14178783,20632 -232343,CCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C1CCS(=O)(=O)C1,0,0.14471473,20426 -232359,CCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2cc(S(N)(=O)=O)ccc21,0,0.23245077,13977 -232368,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccco1,0,0.23434183,13850 -232390,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccccc3[nH]2)no1,0,0.31725228,8874 -232394,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1,0,0.37807742,6375 -232400,CC(=O)c1cc2c(cc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O)OCO2,0,0.3112114,9139 -232404,O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ncccc1O,0,0.27920845,10870 -232420,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.14760526,20224 -232422,COc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.20043908,16272 -232425,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.4120566,5321 -232431,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.17358546,18301 -232469,COc1ccc(OCCOC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.17419304,18243 -232479,Cc1cccc(NC(=O)CNC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)n1,0,0.19883026,16395 -232486,CCC(CC)c1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1,0,0.13215668,21301 -232488,CCOC(=O)Cc1csc(SCC(=O)Nc2nccs2)n1,0,0.20668438,15782 -232492,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1,0,0.13964207,20794 -232504,COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)c3ccccc3n2)cc1OC,0,0.5967545,1778 -232520,CCc1ccc(OCC(=O)NNC(=O)c2c(CC)noc2C)cc1,0,0.20106593,16229 -232523,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1,0,0.05474152,24062 -232533,O=C(COC(=O)/C=C/c1ccccc1F)Nc1nnc(-c2ccccc2)o1,0,0.12702245,21591 -232538,O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13135725,21345 -232540,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.32310987,8596 -232546,CCc1nnc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)s1,0,0.4519036,4241 -232551,CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.1244258,21750 -232561,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2F)NC(=O)NC1C,0,0.2830476,10628 -232566,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccccc1NCCO,0,0.38608417,6135 -232586,CCCCn1nc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c2ccccc2c1=O,0,0.2764343,11042 -232610,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1OCC,0,0.49967262,3245 -232636,COc1ccc(OCCOC(=O)CNC(=O)c2cccc(C)c2)cc1,0,0.19059694,17029 -232637,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])Nc1nnc(-c2ccccc2)o1,0,0.12304437,21836 -232652,O=C(c1cc2ccccc2o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.4099115,5395 -232659,O=C(COC(=O)c1cnccn1)N=c1sccn1Cc1ccccc1Cl,0,0.18618236,17370 -232664,COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.15327668,19823 -232695,CCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.29414374,10037 -232707,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.087883756,23404 -232713,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)s1,0,0.3505059,7400 -232729,Cc1ccccc1OCC(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.18474667,17476 -232737,COCCN(C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20495763,15931 -232743,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.22782303,14299 -232756,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1,0,0.10098067,22892 -232785,Cc1cnc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cn1,0,0.49508458,3317 -232795,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C2SCCS2)cc1,0,0.18209681,17668 -232815,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.13335794,21228 -232889,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.34321487,7698 -232904,CC1CN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC(C)O1,0,0.6377153,1308 -232916,Cn1ccnc1SCC(=O)NC1(C#N)CCCCC1,0,0.24922238,12794 -232927,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)N(C)C)cc1,0,0.38340917,6211 -232941,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.25959942,12120 -232962,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.2829751,10635 -232969,Cc1ccc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.121692605,21912 -232990,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)cc1,0,0.23645218,13690 -232992,CC1CN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC(C)O1,0,0.20211853,16154 -233003,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1,0,0.11966311,22024 -233013,Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1,0,0.21478178,15174 -233018,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.14576492,20338 -233030,Cc1ccc(NC(=O)CSCC(=O)NCc2ccco2)cc1,0,0.15173645,19939 -233037,CCC(=O)Nc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.16790955,18759 -233038,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1,0,0.2649417,11763 -233039,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,1,0.37241426,6588 -233043,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.12001712,22000 -233094,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.23039363,14121 -233101,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1,0,0.21629971,15076 -233103,O=C(COC(=O)c1cc(Br)ccc1O)NNC(=O)c1ccc(Cl)cc1,0,0.36681458,6788 -233104,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.06952692,23871 -233105,Cc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1,0,0.44799888,4332 -233113,CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.12468693,21737 -233118,CC(OC(=O)CC1CCCCC1)C(=O)Nc1ccc(F)cc1,0,0.13217333,21299 -233133,CC1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.19199671,16937 -233136,O=C(NC1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17024797,18574 -233170,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1,0,0.12204262,21901 -233188,CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.29783493,9834 -233191,CCCN(C(=O)c1c(CC)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20845973,15631 -233192,CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.3423528,7737 -233193,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCOCC1,0,0.19056241,17038 -233205,COc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1,0,0.21004272,15506 -233222,COc1ccc2oc(C(=O)OCC(=O)NCCc3ccccc3)c(C)c2c1,0,0.23852171,13549 -233235,CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1,0,0.1420707,20602 -233248,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(F)cc1,0,0.13631514,21030 -233249,O=C(NNC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.21155676,15386 -233252,CC1CCCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1,0,0.13661905,21005 -233272,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)oc2ccccc12,0,0.30773607,9309 -233298,Cc1noc(C)c1CSc1ccccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.2842531,10556 -233313,Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21449593,15197 -233315,COc1cccc(CNC(=O)CSCC(=O)Nc2ccc(C)cc2)c1,0,0.18479583,17466 -233316,Cc1cccc(NC(=O)CSCC(=O)N=c2sccn2C)c1,0,0.11025245,22484 -233328,CSc1cccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1,0,0.391253,5967 -233349,COc1ccccc1C(=O)NC(=O)COC(=O)C1CCC1,0,0.18447332,17492 -233361,COC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.17885108,17914 -233378,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18565017,17404 -233385,CC1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2)CC(C)O1,0,0.40592563,5525 -233397,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(Cl)nc1,0,0.25118616,12644 -233402,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc1F,0,0.21153845,15390 -233405,Cc1ccnc(NC(=O)CSc2ccc3c(c2)OCCO3)c1,0,0.28838244,10334 -233413,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CC(C)c2ccccc2)CC1,0,0.33180654,8180 -233423,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)Oc1ccc(F)cc1,0,0.097567074,23025 -233447,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.30210686,9609 -233451,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.044572704,24114 -233457,CCn1c(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.37431583,6498 -233472,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.24410564,13166 -233481,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O,0,0.12792084,21530 -233512,CCc1ccc(C(=O)NNC(=O)CC2OC(=O)c3ccccc32)cc1,0,0.29398328,10047 -233516,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.15414658,19759 -233527,CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.07196303,23826 -233528,CCc1ccc(OCC(=O)NNC(=O)Cc2c(F)cccc2Cl)cc1,0,0.24927926,12790 -233536,Cc1cc(C)c(C(=O)COC(=O)CNC(=O)c2ccccc2C)c(C)c1,0,0.21661493,15050 -233543,Cc1cnc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cn1,0,0.19634774,16604 -233547,CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.20075664,16253 -233553,CC(C)c1ccccc1OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.16614577,18884 -233557,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.15489976,19703 -233560,COc1ccc(CC(=O)Nc2ccc(C)cc2O)cc1S(=O)(=O)N1CCOCC1,0,0.17169237,18464 -233581,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCc1ccccn1,0,0.1686427,18706 -233583,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1,0,0.28081894,10777 -233585,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccccc1,0,0.16862229,18708 -233597,CCOC(=O)c1c2ccccc2[n+]([O-])n1CCO,0,0.17040418,18560 -233615,Nc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl,0,0.60318035,1704 -233621,FC(F)(F)c1ccc2c3n(nc2c1)CCN=C3c1ccc(Cl)cc1,0,0.6228276,1467 -233622,Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.46394396,3965 -233625,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12546411,21687 -233652,Cc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.21826574,14950 -233660,O=C(COC(=O)C1=COCCO1)Nc1ccc(F)cc1,0,0.08670239,23449 -233677,CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)NC1C,0,0.3614294,6993 -233686,Cc1csc(=O)n1CCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.1946142,16721 -233690,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(=O)oc2ccccc21,0,0.13782738,20921 -233700,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.37422833,6500 -233708,CCC(CC)c1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.122819915,21854 -233709,O=C(Nc1ccc(F)cc1Cl)C1=COCCO1,0,0.29746866,9858 -233716,O=C(OCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.117847376,22112 -233717,N#CC1(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])CCCCC1,0,0.17392632,18272 -233731,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1F,0,0.1748008,18194 -233732,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.09913086,22974 -233733,N#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1,0,0.14588779,20330 -233740,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.18919978,17150 -233742,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.120231256,21989 -233754,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,0,0.19151363,16978 -233765,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1,1,0.21994488,14838 -233784,O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14988153,20071 -233793,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.18422502,17510 -233808,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.20301674,16094 -233809,CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C,0,0.25757158,12228 -233813,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1c(Cl)cccc1C(F)(F)F,0,0.13279709,21265 -233814,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccs2)c(=O)[nH]c1=O,0,0.27914405,10873 -233821,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cccnc1Sc1ccc(Cl)cc1,0,0.2808972,10773 -233824,Cc1ccc(OCCNC(=O)CCC(=O)N2CCOCC2)cc1,0,0.08346501,23544 -233833,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)[nH]c1=O,0,0.13514844,21109 -233841,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2ccccc2OC)C1=O,0,0.1656206,18925 -233858,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14793603,20204 -233859,COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19543746,16669 -233874,C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.110147014,22491 -233878,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.2457658,13050 -233880,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.12922944,21459 -233882,CCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.07596457,23738 -233888,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCC(c3ccco3)N(C)C)c2c1,0,0.59852946,1751 -233891,CCOc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.15888053,19434 -233913,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.14059891,20735 -233916,CCc1noc(C)c1C(=O)Nc1nc2c(C)cccc2s1,0,0.6440084,1253 -233929,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.13547087,21089 -233951,Cc1ccc(OCCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.19962488,16339 -233961,Nc1c(Cl)cc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1Cl,0,0.65268826,1168 -233989,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C(=O)CC)cc2)cc1OCC,0,0.13668382,20999 -233994,COc1ccc(-c2cn(CCC(=O)NCc3ccc(C)cc3)c(CCN)n2)cc1,0,0.35374475,7284 -233997,Cc1ccc(C(=O)NCC(=O)Nc2ncccc2C)s1,0,0.20203617,16158 -234000,COc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.22986959,14152 -234013,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1,0,0.12457686,21741 -234026,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)C1=COCCO1,0,0.81453395,238 -234039,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.52360016,2825 -234112,CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(C(=O)N(C)C)c1C,0,0.20228682,16146 -234121,COc1ccccc1C(=O)NC(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.3091242,9244 -234169,Cc1nnc(SC(C)C(=O)NC2CCCCC2C)n1N,0,0.074139655,23778 -234189,CC(Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)NC1CCCCC1C,0,0.09595827,23094 -234202,O=C(/C=C/c1cccc(F)c1)NNC(=O)c1ccncc1,0,0.3642483,6880 -234211,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)c1C,0,0.15391792,19773 -234216,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.50887924,3066 -234223,COc1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.2559814,12342 -234238,CC(Oc1ccc(Br)cc1)C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1,0,0.11826801,22090 -234260,CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1F,0,0.2226849,14638 -234275,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(COc2ccccc2)o1,0,0.25350305,12484 -234285,Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.34020635,7816 -234293,CC(C)CN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20242792,16140 -234295,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1,0,0.19007252,17069 -234357,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCNC(=O)c1ccccc1OC,0,0.1739609,18267 -234362,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.16131628,19258 -234368,CC(C)CN(C(=O)c1ccc(N2CCCC2=O)cc1)C1CCS(=O)(=O)C1,0,0.106293455,22674 -234373,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2)CC1,0,0.1612776,19261 -234374,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18078077,17781 -234378,O=C(COC(=O)C1CCC1)NC(=O)c1ccccc1,0,0.20697042,15760 -234411,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1,0,0.07335789,23793 -234418,Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2OC(F)F)no1,0,0.12895435,21476 -234431,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C,0,0.14991759,20066 -234436,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)ccc1O,0,0.08844045,23380 -234445,COc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.19401199,16774 -234451,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12031638,21984 -234462,Cc1ccc(C)c(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.22736904,14330 -234472,CN(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.163402,19086 -234477,CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)nc1N,0,0.15379907,19782 -234484,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc1,0,0.30361578,9522 -234504,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.17169906,18461 -234518,CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O,0,0.20731448,15736 -234520,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.06252112,23988 -234525,CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.11330358,22359 -234528,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.21496984,15160 -234556,CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(F)cc2)cc1OCC,0,0.13531363,21099 -234573,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc1,0,0.18164504,17710 -234589,CN1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1,1,0.49069893,3411 -234596,CCc1nccc2c1[nH]c1ccccc12,0,0.48195744,3587 -234608,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)C2(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.18312652,17578 -234613,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)c23)cc1,0,0.43255517,4723 -234632,CC(C)Cn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc21,0,0.08774423,23410 -234645,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1ncnc2sc(C)c(C)c12,0,0.15555738,19654 -234646,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccc(Br)o3)cc2N1,0,0.37188107,6614 -234655,CCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)NC1C,0,0.36698103,6780 -234670,Cc1ccc(C(C)C)cc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.098392986,22992 -234675,O=C(CCNC(=O)c1ccccc1Cl)NCC(c1ccco1)N1CCCC1,0,0.15003592,20054 -234678,COc1ccccc1C(=O)NCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.1552185,19683 -234692,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.38266292,6231 -234695,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cnc(C)cn3)CC2)c(C)c1,0,0.09601492,23088 -234736,CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.30410218,9493 -234748,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)cc2C1=O,0,0.22128694,14730 -234754,CCC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2C1,0,0.2882988,10343 -234777,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.5095438,3058 -234795,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2654624,11735 -234804,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.20178343,16179 -234814,CCc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.24435344,13152 -234831,Cc1ccsc1C(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.23785302,13595 -234837,COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1OC,0,0.122431286,21885 -234859,N#CC1(NC(=O)COC(=O)c2nccnc2N)CCCCC1,0,0.14701606,20252 -234933,CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1,0,0.12268504,21866 -234977,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.16134004,19254 -234990,CC(NC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.12261424,21871 -235013,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O,0,0.10792787,22591 -235030,CCOc1ccc2oc(C(=O)Nc3cc(C)ccn3)c(C)c2c1,0,0.5426998,2510 -235035,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1,0,0.07496908,23759 -235055,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(F)c(F)c1,0,0.09074946,23307 -235063,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1,0,0.53772897,2576 -235076,COc1ccccc1OCCNC(=O)c1ccc2c(c1)OCCO2,0,0.33577186,8014 -235081,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.09030671,23322 -235084,COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3374825,7943 -235085,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.45647806,4126 -235106,Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(F)cc2s1,0,0.21321745,15274 -235132,COc1ccc(NC(=O)CN(C)C(=O)CSCc2ccc(C)cc2)cc1,0,0.16994467,18603 -235141,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OCC,0,0.32004267,8735 -235153,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.19522452,16682 -235157,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)NC(=O)NC1C,0,0.20138738,16207 -235161,COc1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCCC1,0,0.40868926,5431 -235191,O=C(COC(=O)c1cccnc1Cl)Nc1nnc(-c2ccccc2)o1,0,0.10933609,22530 -235192,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.21834525,14945 -235197,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.11850021,22077 -235198,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1OC,0,0.17375335,18285 -235207,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.41997334,5083 -235210,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)ccc1F,0,0.28156662,10731 -235211,Cc1ccc(C)c(OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1,0,0.401691,5648 -235219,CCCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1,0,0.24102397,13372 -235233,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.10280734,22820 -235271,CS(=O)(=O)c1ccccc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.3653177,6837 -235286,NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccccc1,0,0.050226875,24090 -235289,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCc1ccccc1,0,0.09190577,23262 -235307,CCCCn1c(N)c(N(CCOC)C(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.25250554,12540 -235312,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.22537185,14457 -235313,O=C(NCC1CCCO1)c1ccc(COc2ccccc2)o1,0,0.15580356,19634 -235318,COc1ccc2oc(C(=O)OCC(=O)NC3CCCCC3)c(C)c2c1,0,0.18459666,17482 -235320,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)C1=O,0,0.39521524,5833 -235342,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2242118,14534 -235346,CCc1ccccc1NC(=O)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.22868738,14231 -235359,Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1,0,0.35846397,7105 -235366,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1,0,0.24405982,13170 -235377,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O,0,0.16289616,19120 -235379,CC(C)CN(C(=O)CCC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16935751,18649 -235382,CC12CCC(=O)N1C(C(=O)NCc1ccccc1Cl)CS2,0,0.07799906,23687 -235392,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F,0,0.07808711,23683 -235400,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1,0,0.63744617,1313 -235404,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.17409256,18253 -235406,Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.3430952,7704 -235408,CCCCC1CCC(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1,0,0.10661019,22654 -235411,CC(Sc1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.14540729,20370 -235412,CSc1ncccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.3167288,8891 -235415,COCCN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21762475,14987 -235447,CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.1467367,20274 -235449,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1,0,0.5459284,2456 -235468,Cc1cccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.11687038,22163 -235475,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(Br)ccc1O,0,0.27657917,11032 -235476,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.1913035,16994 -235481,COC(=O)c1c(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)sc(C)c1C,0,0.17932642,17878 -235498,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(C(F)(F)F)c1,0,0.18781988,17249 -235503,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.22992352,14146 -235509,Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1,0,0.24658626,12984 -235515,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.26704565,11623 -235537,CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13340469,21225 -235546,CN(CC(=O)NC(=O)NCc1ccccc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.28493473,10511 -235552,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.2418021,13325 -235553,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCC(C)CC3)CC2)cc1C,0,0.12660374,21620 -235585,CCCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.5359255,2601 -235607,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.18671823,17334 -235623,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.17399152,18261 -235642,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.15931264,19394 -235646,COc1ccccc1NC(=O)C(C)OC(=O)c1nc2nc(C)cc(C)n2n1,0,0.21887462,14914 -235651,Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(F)ccc3C)C(=O)C2C)cc1,0,0.14557384,20360 -235671,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.23812537,13577 -235675,COCCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.209153,15577 -235677,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.15792318,19506 -235685,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1,0,0.48016372,3619 -235713,CCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O,0,0.3926254,5921 -235741,Cc1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)n1,0,0.29617384,9919 -235746,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.14187044,20622 -235761,CCC(C)N(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.09493753,23144 -235769,CC(C)C(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1042945,22763 -235789,Cc1ccc(C(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.39634857,5795 -235801,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.10161562,22867 -235815,CN(c1ccc(OC(=O)C2=COCCO2)cc1)S(=O)(=O)c1ccccc1,0,0.36752957,6759 -235817,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(C)cc1,0,0.22828326,14269 -235824,CCCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCCC1,0,0.19710636,16549 -235826,CCN(CC(=O)NC(=O)NCc1ccco1)Cc1ccccc1,0,0.23131523,14057 -235841,CC1CCCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1,0,0.06858203,23897 -235846,COCCN(C(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14904013,20126 -235855,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c1,0,0.23354551,13903 -235857,Cc1ccsc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22195461,14687 -235859,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C3SCCS3)cc2)cc1OCC,0,0.26978406,11434 -235861,Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1=O,0,0.14832553,20177 -235913,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(F)cc1,0,0.14168532,20641 -235926,O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCCCCCC1,0,0.27498752,11127 -235942,Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C)o1,0,0.19212309,16926 -235946,CCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc1C,0,0.19802028,16467 -235958,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.19489042,16706 -235965,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cccc2)c1,0,0.2624687,11932 -235984,Cc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)o1,0,0.3529248,7314 -235990,COc1ccc(CCN(C)C(=O)CSc2nnc(C3CC3)n2N)cc1OC,0,0.15312761,19832 -235994,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCC(C(F)(F)F)C1,0,0.36201623,6965 -235997,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)o1,0,0.21368757,15246 -236005,Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.29309508,10089 -236010,CC(OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.2669244,11633 -236014,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3ccc(OC)cc3OC)c2)cc1,0,0.2841985,10558 -236027,O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19154444,16975 -236032,CCCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCCC,0,0.31168652,9121 -236053,Cc1cccc(NC(=O)CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C,0,0.18162881,17712 -236063,Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.2272825,14335 -236076,Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(C)ccc2C)cc1,0,0.28390795,10577 -236085,Cc1ccc(Cl)c(OCC(=O)OC(C)C(=O)NC2CC2)c1,0,0.15661316,19581 -236087,O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.14942195,20108 -236141,O=C(CSc1nncs1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18429469,17507 -236144,O=C(NCCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.17455001,18219 -236151,Cc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.1758551,18116 -236163,CCCCN(C(=O)C1CCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12859845,21494 -236197,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)=O)cc2)c1,0,0.2862597,10434 -236198,Cc1cc(Cl)ccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.2046408,15954 -236212,O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC1,0,0.6876362,893 -236213,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.15059444,20016 -236236,Cc1cnc(C(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)cn1,0,0.35337177,7297 -236239,Cc1ccc(C)c(SCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.12423306,21766 -236250,CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.043702308,24116 -236256,COc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(N)=O)cc2)o1,0,0.26729837,11602 -236268,Cc1ccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)cc1,0,0.70486826,766 -236270,CCCCn1c(N)c(N(CCOC)C(=O)CCNC(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.18498331,17452 -236280,O=C(COc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCCC1,0,0.15704101,19558 -236291,COc1cccc(CN(C)C(=O)C(CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1OC,0,0.17594117,18110 -236313,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(OC(F)F)cc2)CC1,0,0.43899372,4569 -236321,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.25527617,12373 -236333,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.083018504,23561 -236335,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3N3CCCCC3)C2=O)cc1,0,0.32823974,8325 -236337,Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C,0,0.16385049,19043 -236338,CSCCC(NC(=O)c1ccco1)C(=O)N1CCCCCCC1,0,0.07918259,23652 -236344,Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1,0,0.3780043,6378 -236353,CCCCN(C(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12469232,21736 -236359,CC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(C2CC2)s1,0,0.12787282,21532 -236370,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCn1nc(C)cc1C,0,0.14690995,20259 -236376,COc1ccccc1C(=O)NC(CCSC)C(=O)NCCCn1nc(C)cc1C,0,0.09669568,23064 -236380,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1ccccc1OC)N1CCCC1,0,0.092381984,23239 -236405,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccnc1Sc1ccc(C)c(C)c1,0,0.3518614,7352 -236406,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.09554757,23112 -236407,O=C(NCCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.2415398,13341 -236415,COc1cccc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1OC,0,0.10580039,22696 -236418,Cc1ccc(OCCC(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.18355371,17543 -236423,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.3274302,8363 -236442,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.24710408,12944 -236444,COC(=O)c1ccc(COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.18087183,17771 -236446,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2083116,15642 -236453,Cc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1,0,0.3168908,8885 -236476,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1N1CCCC1,0,0.19523957,16680 -236490,Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.5618862,2232 -236493,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.5648697,2189 -236532,O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1855414,17412 -236533,Cc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.4300464,4795 -236555,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1C,0,0.23280713,13952 -236557,COc1ccc(C(CNC(=O)COc2ccccc2C)N2CCOCC2)cc1,0,0.21296202,15300 -236564,CCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.13470793,21140 -236578,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1,0,0.18768972,17265 -236584,CCc1cc(C(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.30920526,9242 -236589,COc1ccccc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.20071715,16257 -236594,Cc1c(N(C)S(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1820417,17671 -236603,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09702796,23050 -236611,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.24219716,13290 -236613,CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC,0,0.41176474,5332 -236618,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCC1,0,0.25130406,12630 -236620,CCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2102623,15479 -236623,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)N3CCOCC3)CC2)cc1,0,0.13807414,20904 -236675,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.24840209,12863 -236698,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cn2)cc1,0,0.36591166,6816 -236702,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.20546709,15880 -236707,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1ccncc1,0,0.121601015,21917 -236711,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.12666333,21618 -236718,COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCCC1,0,0.5598272,2254 -236740,COCCCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.090807684,23302 -236752,CCC1CCc2sc(C(=O)OCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc2C1,0,0.17096274,18520 -236803,CCOc1ccccc1NC(=O)CSc1cn[nH]n1,0,0.22017136,14810 -236821,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)NC1CCCCC1,0,0.21274531,15313 -236824,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccc(Cl)cc1,0,0.30091715,9678 -236825,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1,1,0.26571783,11721 -236831,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1Cl,0,0.2148578,15170 -236835,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12977968,21431 -236848,Cc1ccccc1N1CC(C(=O)N2CC(C)CC(C)C2)CC1=O,0,0.14843653,20167 -236890,CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,0,0.18070209,17790 -236891,CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,0,0.18070209,17791 -236892,CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,0,0.18070209,17792 -236907,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0.27166238,11327 -236908,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,0,0.4196137,5089 -236909,CC(C)(CO)C(O)C(=O)NCCCO,0,0.17852128,17938 -236925,O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14998826,20057 -236945,COc1ccc(CCN(C)C(=O)c2oc3ccccc3c2C)cc1OC,0,0.4111334,5359 -236957,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.1148572,22264 -236988,CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.0790214,23656 -236993,Cc1sc2nc(CSC(C)C(=O)Nc3ccc(C#N)cc3)[nH]c(=O)c2c1C,0,0.27860895,10897 -236995,O=C(C1COc2ccccc2O1)N1CCN(c2ccccn2)CC1,0,0.23631029,13702 -236997,CCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.15760644,19527 -236998,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.20977089,15526 -237000,CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1ccccc1C(F)(F)F,0,0.17732146,18026 -237012,CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12429219,21760 -237019,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)cc1,0,0.15005809,20050 -237030,COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCc5ccccc54)C3=O)CC2)cc1,0,0.14275183,20556 -237031,CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.14410599,20466 -237052,Cc1sc(NC(=O)C2=COCCO2)nc1-c1ccc(F)cc1,0,0.4311064,4763 -237072,COc1cc(C#N)ccc1OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1957772,16640 -237090,Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(N)s2)c(C)c1,0,0.13410373,21196 -237111,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCC(C(F)(F)F)C1,0,0.3934925,5897 -237119,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.17071454,18535 -237120,CCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O,0,0.26698813,11629 -237135,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(OCC)cc1,0,0.21020171,15491 -237149,CCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.3772616,6400 -237150,O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.21219718,15345 -237168,CC(Oc1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.13520744,21106 -237184,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.26383814,11839 -237188,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCC(C(F)(F)F)C1,0,0.16765366,18774 -237189,O=C(COC(=O)c1cc(Cl)ccc1O)NCCC1=CCCCC1,0,0.1634734,19079 -237192,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(OC)cc3c2C)c(=O)[nH]c1=O,0,0.37865856,6358 -237196,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3ccc(Cl)cc3C)CC2)cc1,0,0.1952652,16678 -237202,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.45635083,4132 -237220,CCOc1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.14418241,20455 -237252,CC(C)Oc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.17194758,18438 -237258,COCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24932742,12783 -237277,COc1ccccc1C(=O)NC(=O)CSc1nc(C)cs1,0,0.2774204,10975 -237284,CCCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16110046,19275 -237287,O=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl,0,0.34168315,7759 -237304,Cc1ccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.18488203,17460 -237309,COc1cc(/C=C/C(=O)OC(C)C(=O)c2ccccc2)cc(OC)c1OC,0,0.52525043,2797 -237326,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2C1=O,0,0.20611215,15830 -237346,Cc1ccccc1OCC(=O)NCC(C)(C)N1CCOCC1,0,0.13037485,21393 -237354,CC(C)n1nc(C(=O)NNC(=O)c2ccncc2)c2ccccc2c1=O,0,0.27256572,11279 -237362,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.23280713,13953 -237382,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1oc2c(Cl)cccc2c1C,0,0.4230343,4988 -237405,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(C)CC(C)C2)cc1,0,0.17859165,17933 -237407,CC1CCCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)C1,0,0.1138982,22324 -237414,CCOc1ccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.18160948,17716 -237417,CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1,0,0.09386774,23183 -237434,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)CC1,0,0.4070455,5496 -237439,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1OCC,0,0.487751,3469 -237442,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)C1=COCCO1,0,0.26640782,11665 -237446,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccncc2)c1,0,0.24527232,13085 -237460,COCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11976524,22019 -237462,Cc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1,0,0.44780514,4334 -237463,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1ccc(OC(F)F)cc1,0,0.14537446,20374 -237466,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2ccccc2cc1OC,0,0.47240585,3768 -237472,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccsc1,0,0.25438866,12430 -237476,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1,0,0.43817446,4590 -237477,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18229169,17653 -237500,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.06864796,23893 -237507,Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)nc1,0,0.20323835,16078 -237513,Cc1ccc2c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1,0,0.36027837,7040 -237538,O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.26693586,11632 -237543,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1,0,0.40028462,5695 -237552,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSCc1ccccc1,0,0.1521395,19911 -237553,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.20567863,15865 -237567,CCOc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.15887931,19435 -237588,CNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.09791507,23009 -237589,CCC(c1nnc(SCC(=O)NNC(=O)c2ccccc2)n1Cc1ccccc1)N(C)C,0,0.16736422,18800 -237593,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.13599731,21048 -237598,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)C1COc2ccccc2O1,0,0.17812745,17967 -237604,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccc(CC)cc2)c(=O)[nH]c1=O,0,0.13835172,20884 -237605,Cc1cccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)c1,0,0.5085487,3071 -237614,C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(OC)c1,0,0.2486178,12849 -237636,O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.10971644,22508 -237644,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.12749265,21561 -237654,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1cccs1,0,0.11762899,22122 -237679,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.23700203,13659 -237695,CCCCn1c(N)c(N(CCOC)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.12780492,21536 -237698,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C)cc2)CC1,0,0.12584344,21662 -237700,O=C(CCC1CCCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.19856676,16417 -237713,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.23616071,13712 -237723,COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.28281865,10650 -237739,COc1ccccc1C(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.22316834,14609 -237747,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)cc1,0,0.2104647,15459 -237767,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.1749017,18189 -237783,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1,0,0.11429892,22297 -237787,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccccc3)CC2)cc1C,0,0.15543193,19664 -237804,CCc1cccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.22620004,14401 -237809,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1409278,20709 -237819,Cc1cccc(OCC(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.16657948,18853 -237825,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.21454152,15192 -237836,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.19173943,16957 -237838,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nn(-c4ccc(F)cc4)c(=S)s3)oc(C)c12,0,0.4093128,5411 -237840,CCCN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17260684,18385 -237852,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCCC2)cc1,0,0.17255102,18390 -237865,CCCn1c(N)c(N(CCOC)C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.21768834,14979 -237881,Cc1ccc(C)c(C(=O)CCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.13648242,21013 -237886,CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.25592187,12345 -237893,CCN(CC(=O)Nc1ccccc1OC)C(=O)/C=C/c1cccs1,0,0.4062649,5516 -237910,CCCn1c(N)c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c(=O)[nH]c1=O,0,0.31522408,8973 -237911,CCCN(C(=O)CSCc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13482137,21131 -237928,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(Cl)nc1,0,0.5188572,2884 -237937,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.14861698,20158 -237955,CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)NC1C,0,0.2760477,11061 -237967,COc1ccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c(OC)c1,0,0.25489965,12394 -237985,CSc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1,0,0.32322383,8588 -238007,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NNC(=O)c1ccncc1,0,0.16996975,18599 -238014,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1NCCO,0,0.10919948,22535 -238016,CCOc1ccc(CCNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.12040668,21978 -238026,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2=COCCO2)c1,0,0.21635152,15069 -238041,O=C(CNC(=O)c1cccc(Cl)c1)NCCCSc1ccccc1,0,0.1251517,21709 -238086,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.217004,15029 -238087,Cc1ccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.23428269,13854 -238090,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.13310103,21244 -238106,O=C(CSC(=S)N1CCCC1)NCCc1ccccc1,0,0.16600297,18890 -238111,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OCC,0,0.27960956,10858 -238115,COc1ccccc1C(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.18138012,17734 -238116,CC(=O)c1ccc(-c2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)o2)cc1,0,0.28432545,10545 -238128,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1,0,0.1602081,19331 -238138,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@@H]12,0,0.36109614,7006 -238150,CC1O[C@@H](O[C@H](C)CC[C@@H](C)O)C(O)C[C@H]1O,0,0.24962138,12762 -238158,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C,0,0.37788028,6384 -238166,COc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32,0,0.4700608,3816 -238190,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1,0,0.4118245,5330 -238196,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2c(Cl)cccc2Cl)c1,0,0.55344594,2344 -238200,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.24595042,13031 -238206,C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O,0,0.16570413,18917 -238209,CCOC(=O)/C=c1\s/c(=C\c2c(OCC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1,0,0.8468313,159 -238223,O=C(COC(=O)c1ccccn1)Nc1cccnc1Cl,0,0.12926167,21458 -238240,COc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.17028148,18572 -238241,COc1cc2ccccc2cc1C(=O)N1CCOCC1,0,0.25783613,12211 -238274,Cc1cccnc1NC(=O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.17812297,17968 -238278,COc1ccccc1C(=O)NCC(=O)NNC(=O)C1COc2ccccc2O1,0,0.15602261,19621 -238304,Cc1cccc(COc2ccccc2C(=O)NC2CCC(O)CC2)c1,0,0.31661868,8895 -238311,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1,0,0.36209586,6963 -238312,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1=O,0,0.063778855,23973 -238320,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1F,0,0.123873696,21790 -238325,COc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccccn1,0,0.11644461,22182 -238326,Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)N1CCOCC1,0,0.07649906,23726 -238331,O=C(CSc1nncs1)N1CCN(C(=O)c2ccco2)CC1,0,0.11548532,22232 -238344,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.19212997,16922 -238346,O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(C2CCCC2)C1,0,0.2243561,14522 -238359,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,0,0.13857448,20863 -238366,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.10161188,22868 -238367,O=C(COC(=O)C1CCC1)NCc1ccc(F)cc1,0,0.14028686,20747 -238371,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1,0,0.2701938,11405 -238397,C=CC(=O)NCNC(=O)C=C,0,0.32567486,8447 -238410,COc1ccc(N(CCC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.27441043,11156 -238417,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.16191864,19201 -238425,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N(CC#N)c3ccccc3)cc2)cc1,0,0.26708266,11621 -238428,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC(C)OC(C)C3)ccc2C)cc1,0,0.25178093,12591 -238435,Cc1ccc(N2CC(C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1,0,0.43730554,4606 -238446,CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.15982923,19358 -238460,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.1307517,21372 -238465,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Cl)cc1Cl,0,0.1394679,20807 -238478,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.1423471,20585 -238494,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1,0,0.086521715,23459 -238497,CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1OCC,0,0.37797397,6379 -238510,CC(C)(C)c1ccc(C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.19754487,16514 -238511,COc1ccccc1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.21059524,15450 -238518,CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.08849759,23378 -238526,Cc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)ccc1[N+](=O)[O-],0,0.38309282,6222 -238541,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.25462142,12414 -238551,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.16854337,18714 -238557,COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1OC,0,0.22726706,14337 -238563,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC,0,0.15639342,19593 -238571,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)cc1,0,0.14022185,20752 -238584,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.21913773,14896 -238609,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.083776854,23533 -238664,CSc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2)cc1[N+](=O)[O-],0,0.33979246,7837 -238674,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1,0,0.17805696,17971 -238676,Cc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)n1,0,0.16694279,18829 -238681,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.25342044,12490 -238697,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Br)o1,0,0.20523906,15900 -238698,CCc1ccc(C(=O)NNC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.4404376,4528 -238706,Cc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.18762238,17269 -238717,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.08827041,23385 -238722,COc1ccccc1C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.25772294,12219 -238730,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33644205,7996 -238732,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.10537946,22709 -238751,Cn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.17181887,18446 -238752,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)cc1,0,0.26029325,12062 -238757,CCCCn1c(N)c(N(CC)C(=O)CSc2nnc(-c3ccco3)n2CC)c(=O)[nH]c1=O,0,0.11725149,22142 -238775,CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1,0,0.33906016,7870 -238788,COc1ccc(NC(=O)CN(C)C(=O)Cc2coc3cc(C)c(C)cc23)cc1,0,0.3804415,6307 -238820,Nc1nccnc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13699494,20975 -238822,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1,0,0.11822293,22091 -238836,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1ccc([N+](=O)[O-])s1,0,0.5690739,2134 -238843,OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O,0,0.3011523,9666 -238858,Cc1ccccc1C(=O)NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1325185,21287 -238868,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1,0,0.14349094,20512 -238873,CCc1cccc2c(C(=O)COC(=O)c3nccnc3N)c[nH]c12,0,0.29544047,9965 -238879,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.087779105,23408 -238885,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(F)cc1,0,0.16088751,19286 -238888,CCC(C)n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.15752326,19533 -238889,CC1CC1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.19353108,16806 -238891,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NNC(=O)c1ccccc1F,0,0.13379267,21209 -238894,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.17114574,18505 -238910,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCCc2ccccc2)cc1C,0,0.11711959,22148 -238934,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(Oc2ccccc2)c1,0,0.21592495,15098 -238958,COc1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1OC,0,0.07997159,23628 -238962,CCc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.105624646,22700 -238972,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.29212728,10137 -238981,CC(=O)c1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1,0,0.3032942,9548 -238990,O=C(COc1ccc(F)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.1389335,20842 -238998,CCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C1CCS(=O)(=O)C1,0,0.28204623,10707 -239001,Cc1ccc(CN2CC(C(=O)N3CCN(c4ccccc4O)CC3)CC2=O)cc1,0,0.29975882,9730 -239019,Nc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.26191717,11966 -239020,COC(=O)c1ccc(CNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.0717383,23834 -239024,CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1,0,0.11941013,22039 -239032,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)c1,0,0.15160123,19948 -239034,Cc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1,0,0.34382164,7667 -239036,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.26791102,11565 -239041,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1,0,0.30908668,9246 -239044,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cn1,0,0.11794995,22108 -239048,Cc1ccc(NC(=O)CCC(=O)N2CCOCC2)nc1,0,0.17839614,17948 -239054,CCOC(=O)C1=C(COC(=O)c2ccccc2OC(F)F)NC(=O)NC1C,0,0.28831032,10341 -239056,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccccc3)cs1)CS2,0,0.14919098,20119 -239062,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.13456692,21152 -239065,CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12546411,21688 -239076,COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCOCC2)cc1,0,0.15505987,19695 -239088,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1,0,0.22351788,14588 -239089,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCCC1,0,0.15225022,19903 -239109,Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.26913038,11479 -239124,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.2065279,15797 -239126,CNS(=O)(=O)c1cccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.13460971,21148 -239133,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O,0,0.19774939,16496 -239146,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCN(C)CC2)sc1C,0,0.40325728,5605 -239191,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.12076424,21958 -239194,O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)NCc1ccco1,0,0.18893789,17173 -239198,NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.0881736,23388 -239199,CC1CC(C)CN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)C1,0,0.070109665,23857 -239206,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)c(F)c1,0,0.16212724,19186 -239213,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1,0,0.26298845,11898 -239217,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccco1,0,0.22156295,14710 -239224,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)cc1,0,0.13980973,20784 -239227,CC(Sc1nnc(-c2ccccc2F)n1N)C(=O)NCC1CCCO1,0,0.083941415,23528 -239237,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.09577819,23104 -239239,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.16500732,18967 -239245,CC(=O)Nc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.46522182,3933 -239248,CCc1noc(C)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.28779918,10366 -239252,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCCC3C)CC2)cc1C,0,0.14449847,20439 -239258,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Cl)cc1,0,0.17656302,18070 -239263,Cc1cc(C)n2nc(C(=O)OC(C)C(=O)c3cc(C)c(C)cc3C)nc2n1,0,0.371823,6617 -239285,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Br)s2)c(=O)[nH]c1=O,0,0.23698834,13661 -239287,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O,0,0.12766628,21549 -239296,CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.13960183,20798 -239305,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(F)cc1F,0,0.20393543,16019 -239306,CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.116870664,22162 -239327,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.21054232,15455 -239328,CCOC(=O)Cc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1,0,0.2601392,12073 -239340,CC(OC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NC1CCCCC1,0,0.1476573,20221 -239347,Cc1ccc(C)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.584441,1930 -239353,CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1,0,0.092529364,23231 -239354,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1,0,0.29819968,9816 -239367,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.4060746,5520 -239391,CSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1,0,0.12821248,21507 -239403,CCCCn1c(N)c(N(CC(C)C)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.2817286,10719 -239448,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(OCc2ccccc2)c(OC)c1,0,0.28260612,10660 -239457,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCCC2)cc1,0,0.14800413,20198 -239463,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCCC1,0,0.14689131,20263 -239487,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1,0,0.3642638,6879 -239494,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.110412076,22475 -239497,Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2334194,13919 -239504,COc1ccc2oc(C(=O)OCC(=O)N3CC(C)CC(C)C3)c(C)c2c1,0,0.1280956,21517 -239521,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.21299928,15295 -239527,CC(C)(C)C1CCC(C(=O)NNC(=O)c2ccncc2)CC1,0,0.1480858,20194 -239532,Cc1noc(C)c1CSCC(=O)Nc1ccc(OC(F)F)c(Cl)c1,0,0.16976239,18619 -239535,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.5901925,1871 -239539,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2O1,0,0.21847536,14941 -239544,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2)c1,0,0.30244568,9588 -239549,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1,0,0.317612,8855 -239554,CCCCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1,0,0.117822774,22117 -239557,CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1OCC,0,0.07804797,23685 -239564,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccccc1,0,0.1181164,22097 -239572,O=C(NC(Cc1ccccc1)C(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1,0,0.18262738,17618 -239576,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1OCC,0,0.277337,10984 -239581,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.16415198,19021 -239594,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C1=O,0,0.26418152,11818 -239599,CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.18093827,17765 -239602,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.23863627,13540 -239614,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCCC1,0,0.12438867,21754 -239626,CC(NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(S(N)(=O)=O)cc1,0,0.32618672,8421 -239627,Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1O,0,0.23984194,13450 -239628,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,1,0.2587662,12168 -239630,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.31655586,8899 -239631,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1,0,0.31426606,9024 -239637,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.21538618,15128 -239648,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1,0,0.23295607,13943 -239653,Cc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.16008335,19343 -239655,Cc1ccccc1OCCC(=O)OCC(=O)NC1CC1,0,0.12368323,21798 -239677,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.32812008,8332 -239686,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCCC1,0,0.12000714,22002 -239696,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.33939666,7853 -239701,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F,0,0.2790053,10881 -239708,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.20336926,16064 -239738,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)cc1,0,0.21471721,15177 -239751,Cc1cccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)c1,0,0.18543959,17420 -239764,Cc1ccnc(NC(=O)CNC(=O)c2ccccc2)c1,0,0.17361085,18296 -239770,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(=O)[nH]c1=O,0,0.23419748,13862 -239776,Cc1cc(NC(=O)C(C)SCC(=O)Nc2nnc(CC(C)C)s2)no1,0,0.1279297,21528 -239778,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C)cc(C)n2)cc1,0,0.21070856,15445 -239780,Cc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)s1,1,0.64710844,1225 -239784,O=C(COC(=O)C1CCC1)Nc1cccc(Cl)c1,0,0.1397518,20788 -239794,COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17606787,18101 -239814,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(F)cc1,0,0.1512895,19976 -239815,Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.2980056,9830 -239822,O=C(COC(=O)Cc1ccccc1F)NCCNC(=O)COC(=O)Cc1ccccc1F,0,0.112651214,22385 -239835,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1,0,0.5005746,3232 -239853,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCNC(=O)c1ccco1,0,0.19300415,16848 -239857,Cc1c(C(=O)NCC2CCCO2)oc2ccc(Br)cc12,0,0.2501391,12719 -239876,Cc1cccc(NC(=O)COC(=O)Cc2cccs2)c1C,0,0.078715354,23663 -239877,COCCn1c(SC(C)C(=O)NC2CC2)nnc1-c1cccc(C)c1,0,0.11342689,22349 -239903,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.24068655,13396 -239910,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.12141336,21926 -239911,Cc1cc(OCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1Cl,0,0.26527888,11751 -239918,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.17766678,18004 -239919,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.17851397,17939 -239927,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.11879707,22066 -239928,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1sccc1-c1ccccc1,0,0.374654,6489 -239947,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0,0.216684,15047 -239948,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.15156944,19951 -239978,CCCCCCCCCC(=O)OCC(O)CO,0,0.28544846,10477 -239986,CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.45302686,4213 -239988,Nc1cccc(C(=O)O)c1,0,0.11053561,22472 -239992,O=C(O)/C=C/c1ccc(O)c(O)c1,0,0.44276276,4462 -239994,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,0,0.11181192,22417 -240002,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CCC1,0,0.09698816,23051 -240005,CCc1noc(C)c1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2415051,13342 -240031,COc1ccc2oc(C(=O)OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.3380261,7919 -240038,CN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16634363,18867 -240040,Cc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1,0,0.13875745,20854 -240049,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1,0,0.20269847,16123 -240067,Cc1nn(CC(C)C)c(Cl)c1C(=O)NC1CCCCC1,0,0.25180057,12590 -240073,Cc1cccc(C)c1OCC(=O)NNC(=O)CNC(=O)c1ccc(OC(F)F)cc1,0,0.1534628,19810 -240074,CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1,0,0.18886103,17181 -240078,Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.26021358,12069 -240079,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.45567587,4144 -240090,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.18774143,17255 -240112,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0,0.23674707,13683 -240134,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cccc(N(C)C)c1,0,0.14001942,20765 -240152,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)cc1,0,0.42378393,4961 -240155,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.3904232,5997 -240166,COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1,0,0.1495833,20098 -240169,Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)cc3)sc2c1,0,0.17269525,18377 -240170,Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(O)c3)sc2c1,0,0.078938745,23658 -240171,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1,1,0.08099401,23605 -240191,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,0,0.13580042,21064 -240195,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1OC,0,0.14781004,20214 -240199,C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC,0,0.7861094,335 -240202,COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.76746637,408 -240210,COc1ccc(N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)c(C)c34)CC2)cc1,0,0.54122406,2526 -240220,COc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.21820281,14953 -240240,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,0,0.30646366,9374 -240250,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1,0,0.52203745,2844 -240251,COCCN(C(=O)c1c(C)noc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.22632924,14389 -240291,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.5488374,2416 -240312,COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)c2c1,0,0.321892,8643 -240315,CCc1ccccc1N1CSC2=C(C#N)C(c3cc(OC)c(OC)cc3OC)CC(=O)N2C1,0,0.5028116,3189 -240327,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O,0,0.50012785,3238 -240334,CC1CCC(NC(=O)c2cc3ccccc3cc2O)CC1,0,0.4935669,3347 -240364,CC(OC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1C,0,0.10140482,22876 -240368,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.2918204,10156 -240374,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.19255766,16886 -240378,COc1ccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.18003789,17842 -240398,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1,0,0.16118707,19269 -240407,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2CCCO2)cc1,0,0.15690078,19563 -240408,COCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26252127,11928 -240419,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)COc1ccccc1,0,0.23867041,13533 -240480,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.08398724,23527 -240488,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.07851479,23670 -240496,CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.11004265,22493 -240520,COc1cccc(NC(=O)CCc2ccccc2)c1,0,0.27680522,11020 -240561,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1,0,0.060225774,24009 -240565,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.096789174,23062 -240572,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.14452764,20438 -240586,C[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.07377536,23785 -240604,C=C(C)C(=O)OCC(C)C,0,0.23851424,13550 -240612,O=C1CCCCC1,0,0.24200161,13308 -240635,O=C(O)CCn1cc(-c2ccc(F)cc2)nc1-c1ccncc1,0,0.22768699,14308 -240642,COc1ccc2c3n(nc2c1)CCN=C3c1ccc(C)cc1,0,0.5974118,1766 -240659,COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.28634253,10430 -240668,O=C(O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.11881489,22065 -240679,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.54957706,2409 -240695,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.5697792,2123 -240730,C[C@H]1CN=C(N(C)C)N1CCCC1CCCC1,0,0.27102494,11360 -240785,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0,0.19856144,16419 -240791,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0,0.2780428,10939 -240802,O=C1C=C2C=C[C@@H]3CC2(O1)[C@H]1CCCCN31,0,0.20801462,15666 -240809,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,0,0.3200289,8737 -240816,CN(C)Cc1c[nH]c2ccccc12,0,0.26327744,11877 -240854,CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O,0,0.24585985,13041 -240855,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.36465043,6868 -240869,NNC(=O)c1ccc(O)cc1,0,0.38365495,6205 -240874,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0,0.12914208,21464 -240878,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,0,0.28056455,10797 -240887,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1,0,0.058821194,24027 -240889,CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2195659,14862 -240891,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.18897581,17167 -240900,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.28162593,10729 -240905,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.14938675,20110 -240929,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.08303692,23560 -240933,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1,0,0.6560589,1143 -240934,c1ccc(CSCc2ccccc2)cc1,0,0.33468473,8070 -240945,N#CC(C#N)=Cc1ccc(O)c(O)c1,0,0.5653732,2182 -240947,CS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.515572,2928 -240961,COC(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.20811294,15657 -240962,OC/C(Br)=C(\Br)CO,0,0.32726267,8371 -240968,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1,0,0.14563526,20353 -240970,C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1,0,0.7784048,363 -240971,CC(C)(C)c1o[nH]c(=O)c1CC(N)C(=O)O,0,0.08936733,23353 -240974,CN(C)C(=O)N=NC(=O)N(C)C,0,0.26982725,11431 -240988,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0,0.51951426,2876 -240997,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.5973597,1769 -241004,CCCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.2475431,12916 -241010,COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C,0,0.25819284,12195 -241015,Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.4394332,4555 -241017,CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,0,0.22800796,14291 -241030,COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1,0,0.31534767,8968 -241033,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.12740943,21564 -241035,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.054509606,24063 -241040,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,0,0.25741166,12235 -241041,O=C(O)CNC(=O)C(CS)Cc1ccccc1,0,0.13794708,20913 -241043,CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O,0,0.31886223,8794 -241058,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1,0,0.09410843,23174 -241059,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.29016286,10247 -241068,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.11440417,22291 -241070,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.44453508,4420 -241098,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.14325143,20521 -241105,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.13888486,20849 -241114,NC(=O)C1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.083410144,23548 -241137,CN(C(=S)NC(=O)C1CC1)c1ccc(O)cc1,0,0.49945867,3251 -241149,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccc(Cl)cc1,0,0.28208733,10704 -241150,COc1ccc(OC)c(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.18776262,17253 -241155,CC1CCCC(C)N1C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.12528929,21700 -241160,Cc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18114954,17747 -241165,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.111601345,22429 -241175,N#Cc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18200842,17677 -241191,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.18108332,17754 -241196,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1,0,0.32057872,8710 -241200,CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(F)cc2)ccc1O,0,0.53342783,2650 -241201,COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.15950842,19378 -241205,CC1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1,0,0.19364992,16795 -241210,O=C(OCC(=O)N1CCOCC1)c1cnc(Cl)c(Cl)c1,0,0.06950374,23873 -241212,CCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.117262825,22140 -241227,O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCCCC1,0,0.09136259,23284 -241248,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1,0,0.2577175,12220 -241281,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1F,0,0.06985087,23864 -241290,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)cc1N,0,0.39387575,5886 -241294,Cc1ccc(OCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1C,0,0.2769055,11014 -241303,CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15851286,19461 -241314,O=C(COC(=O)c1ccc(CO)cc1)Nc1ccc2ccccc2c1,0,0.20810129,15658 -241329,CN(C(=O)CSc1nc2ccccc2o1)C1CCCCC1,0,0.20084512,16246 -241337,CC(C)Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1,0,0.20808233,15659 -241342,CCOc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.10553792,22706 -241347,COc1ccc(C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.30056772,9691 -241385,COc1ccccc1NC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.26576504,11718 -241386,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CC1,0,0.10080056,22901 -241387,Cc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.10522695,22718 -241392,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1,0,0.41754538,5148 -241403,O=C(CSc1nncs1)NC1CCCCCCC1,0,0.19338375,16816 -241439,COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1S(=O)(=O)N(C)C,0,0.5507894,2387 -241443,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.2674825,11591 -241449,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1Cl,0,0.15241514,19889 -241450,Cc1cccc(NC(=O)CNC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c1C,0,0.14343567,20514 -241464,CCOc1ccccc1OCCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.21931572,14882 -241477,COCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.33582073,8013 -241486,CNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.21392363,15226 -241501,O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21724835,15008 -241514,CC(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13605317,21043 -241529,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl,0,0.1624849,19153 -241535,CCOc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.17480716,18192 -241539,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C,0,0.19915777,16376 -241541,COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,0,0.3214833,8665 -241542,CC1CCCCC1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.061872777,23992 -241544,CC(C(=O)N1c2ccccc2CC1C)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.107803814,22603 -241545,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)NCc1ccc(F)cc1)C2=O,0,0.1312458,21348 -241550,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.16638279,18865 -241559,Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c(C)c1,0,0.12812673,21514 -241571,COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1829532,17592 -241590,Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.09446349,23158 -241622,N#Cc1ccc(OCC(=O)N2CCCC2=O)cc1,0,0.08142268,23596 -241624,CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1ccccn1,0,0.15784171,19511 -241626,CCOc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.19800192,16469 -241639,COc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.28948727,10277 -241648,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.14509065,20394 -241650,O=C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)CCN1,0,0.17530279,18160 -241656,CCOc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.19977766,16327 -241681,O=C(CCC(=O)c1ccc(F)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.15135567,19970 -241689,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.15254605,19874 -241694,CCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(-n2cccn2)cc1,0,0.20752248,15713 -241724,O=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)cc1,0,0.33708674,7961 -241754,CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21,0,0.29479933,10001 -241762,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccccc3)CC2)cc1,0,0.119619615,22028 -241766,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(C)oc2C)c1C,0,0.45257974,4225 -241769,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccccc3F)C2)NC(=O)NC1C,0,0.25043395,12695 -241817,COc1cc(C(=O)NCCCN2CCCC2=O)cc(Br)c1OCc1ccccc1,0,0.20326747,16075 -241829,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCc3c(C)noc3C)CC2)c(C)c1,0,0.3561897,7185 -241861,Cn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.31409305,9035 -241868,O=C(COC(=O)c1ccc(C(F)(F)F)cc1)NC(=O)NC1CCCC1,0,0.19190416,16945 -241870,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Br)cc1Br,0,0.13657111,21007 -241872,O=C(CNS(=O)(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12,0,0.15925542,19399 -241875,O=C(COC(=O)c1ccccc1F)NC(=O)NC1CCCC1,0,0.16375203,19051 -241898,COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2cccn2)cc1,0,0.20870453,15613 -241908,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1,0,0.19803861,16466 -241941,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.2483426,12866 -241963,COc1cccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.39901432,5726 -241988,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.16301574,19110 -242009,Cn1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)c2ccccc21,0,0.120726645,21961 -242017,O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.37356964,6530 -242021,CC(C)CNC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.18997106,17078 -242024,CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NC1CCS(=O)(=O)C1,0,0.079849444,23633 -242038,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1,0,0.17081875,18529 -242053,CC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.20307584,16091 -242058,O=C(CCc1ccccc1Cl)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.13561833,21078 -242062,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCC2)C1,0,0.091550015,23276 -242064,CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2cc(F)ccc2F)C1=O,0,0.190603,17028 -242066,CCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.1702491,18573 -242067,O=C(NCC1CCCO1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1,0,0.38033772,6312 -242075,CC1CN(S(=O)(=O)c2cccc(C(=O)NCC3COc4ccccc4O3)c2)CC(C)O1,0,0.14052986,20737 -242098,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.2281554,14277 -242102,COc1ccc2nc(SC(C)C(=O)NC3CCCC3)[nH]c2c1,0,0.13908519,20830 -242103,CC1CCN(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)CC1,0,0.1024663,22830 -242107,Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1F,0,0.27023515,11402 -242110,O=C(COC(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.21737058,15000 -242124,CCCCn1c(N)c(N(CC)C(=O)C2CCC2)c(=O)[nH]c1=O,0,0.16928937,18655 -242127,O=C1CCC(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)=NN1,0,0.3436873,7676 -242139,CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.097436056,23031 -242145,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(F)cc1F,0,0.72537076,632 -242158,N#Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1,0,0.19697669,16559 -242159,Cc1ccsc1CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.23527585,13784 -242177,O=C(CNc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24641705,13000 -242186,Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.15634549,19598 -242196,CCOc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.1724785,18396 -242208,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cc3ccccc3o2)c1C,0,0.22630782,14390 -242209,O=C(COc1ccccc1Br)N1CCN(C(=O)c2cccs2)CC1,0,0.12818968,21509 -242218,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1,0,0.32392392,8546 -242222,Nc1c(N(Cc2ccco2)C(=O)c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.2061269,15827 -242224,NC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1,0,0.18447174,17493 -242231,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CCCCC3)CC2)cc1,0,0.16259077,19142 -242261,CC(C)CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15916526,19411 -242300,CC(Oc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1,0,0.24784161,12896 -242307,CN(CC1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.22127715,14731 -242317,CN1C(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C(=O)C12CCCCC2,0,0.09919863,22972 -242327,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OC(F)F,0,0.29539743,9966 -242329,CSc1nc2ccc(NS(=O)(=O)c3ccc(CNC(C)=O)cc3)cc2s1,0,0.2726876,11272 -242353,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)C1=O,0,0.07397185,23782 -242404,CCCn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)c(C)c2)c(=O)n(C)c1=O,0,0.30155835,9643 -242436,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCSc4ccccc43)CC2)cc1,0,0.24110198,13367 -242443,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.24060725,13404 -242444,CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.09258265,23229 -242453,COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.13826102,20890 -242464,CC(NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1,0,0.2257299,14439 -242483,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.2679456,11560 -242493,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1,0,0.09704798,23048 -242536,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.3459721,7587 -242539,Cc1cc(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl,0,0.10807403,22582 -242543,CC12CCC(=O)N1C(C(=O)Nc1nccs1)CS2,0,0.12695241,21594 -242548,COc1ccc(-c2noc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)n2)cc1,0,0.15439399,19731 -242553,Cc1noc(C)c1COC(=O)c1csc2c1CCCC2,0,0.38096312,6292 -242556,Cc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.1618606,19212 -242559,CCOC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1,0,0.45466647,4168 -242565,CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O,0,0.18754251,17273 -242586,Cc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.50615454,3114 -242626,CC(C)(C)C1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.25803035,12203 -242627,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.118032716,22101 -242645,Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.061445706,24001 -242646,O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.1421087,20598 -242656,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cnccn1,0,0.29863322,9792 -242663,C=CCNC(=O)c1n[nH]c2c1CC(C(C)(C)CC)CC2,0,0.15997685,19348 -242671,NNC(=O)c1n[nH]c2c1CC(C1CCCCC1)CC2,0,0.24239403,13279 -242673,CCC(C)(C)C1CCc2[nH]nc(C(=O)NC(C)C)c2C1,0,0.22108962,14746 -242678,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.2982464,9811 -242680,Cc1ccc(OCCNC(=O)CNC(=O)c2ccccc2Cl)cc1,0,0.1762285,18090 -242702,Cc1ccnc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1,0,0.3151202,8979 -242710,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(c3ccccc3)CC2)CC1=O,0,0.18022498,17825 -242719,COc1ccc(CCN(C)C(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1OC,0,0.24621378,13014 -242724,Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(Cl)cc2Cl)s1,0,0.22610761,14408 -242739,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1,0,0.1528959,19850 -242742,Cc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.15604445,19618 -242761,CCCCn1c(N)c(N(CCOC)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.1365465,21009 -242766,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.16724823,18808 -242783,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OCC(=O)N1CCOCC1,0,0.064268574,23970 -242786,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1sc2ccccc2c1Cl,0,0.3407666,7790 -242792,O=C(NC(CC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1)c1ccccc1Cl,0,0.21212575,15349 -242798,COc1ccccc1NC(=O)C(C)OC(=O)CC1CCCCC1,0,0.1618788,19208 -242800,Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)c1,0,0.37043956,6668 -242805,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.21413821,15218 -242808,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c1C,0,0.22453994,14512 -242817,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)COc1ccccc1Cl,0,0.122887075,21849 -242818,CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.3212872,8677 -242822,Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2F)cc1,1,0.42961058,4808 -242832,CCN(CC)c1ccc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.16989541,18606 -242850,Cc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20144546,16201 -242854,CC1CCN(S(=O)(=O)c2cc(C(=O)NC3(C)CCS(=O)(=O)C3)ccc2Br)CC1,0,0.11587554,22217 -242864,COCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18816304,17225 -242876,CN(CC(=O)Nc1ccccc1Br)C(=O)c1sccc1-c1ccccc1,0,0.3850359,6167 -242898,CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.15961398,19369 -242905,CC(=O)N1CCN(C(=O)COC(=O)COc2c(C)cc(C)cc2C)CC1,0,0.08084114,23606 -242942,CCCCOc1ccc(C(=O)NCC(=O)N2CC(C)CC(C)C2)cc1,0,0.08423777,23519 -242952,CC1CC(C)CN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1,0,0.14342034,20515 -242957,CCOc1ccc(NC(=O)CN(C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1OCC,0,0.14816329,20189 -242958,CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCCC1=O,0,0.05703927,24040 -242976,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.1963802,16599 -242981,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.20473838,15946 -242987,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CO2)O1,0,0.1963802,16600 -242993,Cc1ccc(CN2CC(C(=O)NC3CCCC(C)C3C)CC2=O)cc1,0,0.18022688,17824 -242994,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)ccc1OCC(=O)N1CCOCC1,0,0.104381934,22761 -243005,CC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27306226,11249 -243007,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.23879702,13527 -243011,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.22062024,14775 -243035,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc3ccccc3cc2OC)c(=O)[nH]c1=O,0,0.39108917,5973 -243047,Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c(C)n1-c1ccccc1,0,0.18498336,17451 -243060,O=C(Nc1ccccc1N1CCCCC1)C1=COCCO1,0,0.21947983,14864 -243067,Cc1ccc(SCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C,0,0.3116265,9125 -243075,CC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.10864123,22557 -243084,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.21950531,14863 -243090,COc1cccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.2576139,12227 -243091,Cc1cccc(NC(=O)CNC(=O)CN2CCN(C)CC2)c1C,0,0.09773695,23020 -243108,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1,0,0.37525386,6458 -243111,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1,0,0.16229965,19164 -243112,CCN(C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19600709,16624 -243113,CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.09460745,23153 -243129,O=C(COc1cccc(F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.17064863,18539 -243135,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N(C)C)cc1,0,0.18267946,17614 -243142,Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1,0,0.17100196,18516 -243170,CN(CCOc1ccc(Cl)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.2373888,13630 -243176,N#CC1(NC(=O)CSc2nnc(Cc3ccccc3)o2)CCCCC1,0,0.13983183,20783 -243177,COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)cc1,0,0.06796934,23913 -243193,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.24284476,13245 -243210,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSC(=S)N1CCCC1,0,0.20293054,16102 -243226,O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12,0,0.38172942,6266 -243249,CN(C)C(CNC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1,0,0.21937728,14875 -243262,O=C(CCC1CCCC1)NNC(=O)c1ccc(F)cc1,0,0.17525771,18165 -243263,CC(=O)c1ccc(NC(=O)C(C)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.34835815,7478 -243265,Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1,0,0.058236558,24035 -243275,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)COc1ccc(Cl)cc1,0,0.3650847,6844 -243298,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1nn(CC)c(=O)c2ccccc12,0,0.2586798,12172 -243300,COCCN(C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.39490563,5845 -243327,Cc1nnc(SCC(=O)NNC(=O)c2ccccc2)n1N,0,0.1635431,19068 -243338,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.25956765,12126 -243340,O=C(NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1,0,0.20638138,15809 -243366,CCOC(=O)C1=C(COC(=O)CCOc2cc(C)ccc2C)NC(=O)NC1C,0,0.39703152,5776 -243381,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.16202617,19190 -243386,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1N1CCCCC1,0,0.16350102,19076 -243431,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCc2cccnc2)c1,0,0.28763947,10379 -243436,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1,0,0.35204735,7347 -243449,COc1ccc(N(CCC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2C)cc1,0,0.16354989,19066 -243457,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1,0,0.0976378,23021 -243471,CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCC1CCCO1,0,0.070751,23848 -243479,CC(Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.16126783,19262 -243493,Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.06914056,23881 -243496,Cc1ccc(C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.19491975,16704 -243499,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccncc1,0,0.16118766,19268 -243512,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1457491,20342 -243517,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)cnc3ccccc32)cc1OCC,0,0.22770153,14304 -243533,O=C(COC(=O)c1ccccn1)NC(=O)c1ccccc1,0,0.19076964,17020 -243534,COCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1,0,0.13719499,20960 -243543,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.14210136,20599 -243550,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.17349587,18312 -243585,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.059636097,24018 -243586,Cc1c(C(=O)N(Cc2ccco2)Cc2cccs2)oc2ccccc12,0,0.45074463,4264 -243609,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,1,0.2685147,11522 -243621,CSCCC(NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.08376562,23534 -243625,COc1cc(OC)cc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.15679649,19567 -243627,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1,0,0.19210608,16928 -243628,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.07309683,23801 -243640,CCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.118044786,22099 -243643,CCOc1ccc(CCNC(=O)c2cccc(-n3cnnn3)c2)cc1OCC,0,0.32152086,8663 -243653,Cc1c(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12,0,0.3093044,9234 -243656,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.17389025,18273 -243662,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(C)=O)CC1,0,0.07937648,23648 -243668,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.33728987,7950 -243689,O=C(Nc1ccccc1N1CCCC1)C1=COCCO1,0,0.2415427,13340 -243704,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3cc(C)ccc3C)CC2)c(C)c1,0,0.16626264,18875 -243706,COc1cc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc(OC)c1OC,0,0.23430085,13852 -243711,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.21988942,14841 -243716,O=C(/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1ccncc1,0,0.41883495,5119 -243744,O=C(CSc1ccccc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.092503004,23233 -243746,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CC1CCCCC1,0,0.15062055,20015 -243750,NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)c2cccs2)cc1,0,0.062210277,23991 -243764,Cc1cc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(C)o1,0,0.5037643,3161 -243779,Cc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1S(=O)(=O)N(C)C,0,0.39509067,5837 -243795,O=C(Nc1ccccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.37556648,6451 -243796,COc1cc(OC)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC,0,0.4648719,3944 -243799,O=C(NNC(=O)c1cncc(Br)c1)c1ccncc1,0,0.24594998,13032 -243800,Cc1ccc(C(=O)N(C)CCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.20895286,15589 -243809,CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,0,0.2606354,12044 -243812,COc1cccc(CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.20613916,15825 -243814,COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1OC,0,0.25001764,12730 -243817,CCOc1ccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)cc1OCC,0,0.36969405,6688 -243839,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2c(F)cccc2Cl)cs1,0,0.24684446,12967 -243844,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3(C)CC3(Cl)Cl)CC2)c(C)c1,0,0.078291185,23675 -243861,COc1cccc(CC(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1,0,0.16283172,19127 -243864,CCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2C)NC(=O)NC1C,0,0.26975453,11438 -243887,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.253812,12462 -243914,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.17158721,18474 -243926,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2c(C)cccc2C)s1,0,0.47940737,3631 -243929,CCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1425501,20572 -243940,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCCC(C(F)(F)F)C2)C1=O,0,0.14252919,20574 -243951,CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccncc1,0,0.13497798,21119 -243965,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)N1CCOCC1,0,0.08043471,23613 -243970,CC(OC(=O)Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1C,0,0.13663748,21003 -243982,Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C,0,0.24302149,13230 -243984,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1CCCO1,0,0.20421265,15996 -243985,COc1ccc2oc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1,0,0.36516994,6842 -244003,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CC1CCCC1,0,0.13121231,21352 -244011,Cc1c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)oc2ccccc12,0,0.4774278,3671 -244015,CSCCC(NC(=O)c1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,0,0.07352272,23791 -244016,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12551276,21683 -244026,O=C(CCc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13991238,20778 -244060,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCC(O)CC1,0,0.22268632,14637 -244061,CC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.17686827,18055 -244070,O=C1OC(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c2ccccc21,0,0.5304507,2696 -244081,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.25486797,12395 -244091,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2C)cc1,0,0.17291684,18362 -244115,COc1cc(OC)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1,0,0.23971681,13463 -244117,CN(Cc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15576398,19639 -244118,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3cccc(Br)c3)cc2)cc1,0,0.46392253,3967 -244136,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2)CC1,0,0.44361252,4444 -244147,COc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1OCC(=O)N1CCOCC1,0,0.09854715,22989 -244151,CCN(C(=O)COC(=O)CSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10526711,22717 -244158,CCOc1ccc(OCCC(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1,0,0.25051212,12687 -244159,CCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13854715,20865 -244174,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)cc2)cc1,0,0.33782107,7928 -244184,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1cccs1,0,0.19113818,16998 -244205,CCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1555054,19659 -244212,COc1cccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.23708087,13651 -244223,CCc1nnc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)s1,0,0.37503603,6470 -244233,CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.23095706,14080 -244239,O=C(C1=COCCO1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.2770722,10996 -244245,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cc2)cc1,0,0.33811104,7916 -244252,Cc1ccc(CN2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.10098429,22891 -244253,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)c2)CC1,0,0.20224413,16148 -244264,COc1cccc(CC(=O)OCC(=O)NC2CCCC2)c1,0,0.14416961,20456 -244285,O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15225422,19902 -244287,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.21440777,15200 -244296,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17441764,18229 -244311,O=C(CSc1nnc(-c2ccco2)o1)Nc1c(F)cccc1F,0,0.2383895,13559 -244341,NC(=O)CCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc2c(c1)OCCO2,0,0.08234073,23578 -244345,COc1ccc(OC)c(C(=O)COC(=O)c2cccnc2SC)c1,0,0.20895252,15590 -244353,Nc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1,0,0.25446206,12425 -244355,CC(=O)c1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2)cc1,0,0.12372535,21796 -244366,CC(C)n1ncc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)nc21,0,0.5399911,2543 -244370,CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)NC1CC,0,0.15553913,19656 -244382,Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1,0,0.20372218,16036 -244398,O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1,1,0.34302783,7708 -244411,Cc1ccc(C(C)NC(=O)COC(=O)C2=COCCO2)cc1C,0,0.1503738,20029 -244433,O=C(CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1F,0,0.20502302,15925 -244439,CCOc1ccccc1C(=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17275529,18372 -244447,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1C,0,0.35592172,7201 -244451,CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.108032815,22585 -244452,CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1,0,0.19863561,16412 -244458,CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.17578916,18124 -244466,C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(SC)c2)cs1,0,0.20384932,16027 -244496,CCCCn1c(N)c(N(C)C(=O)c2ccc(OCC3CCCO3)cc2)c(=O)[nH]c1=O,0,0.20400111,16015 -244498,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,0,0.17932266,17880 -244520,Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)c(C)c1,0,0.14538865,20372 -244527,O=C(Cn1c(CO)nc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.3554839,7218 -244539,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.1368835,20984 -244549,CCc1ccccc1NC(=O)CNC(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.1844222,17498 -244550,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(-c2ccccc2F)o1,0,0.18732157,17286 -244554,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OC,0,0.27803627,10940 -244557,Cc1ccccc1CN(C)C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.164437,19007 -244567,O=C(Nc1nccs1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.13114986,21356 -244571,O=C(NCC(c1ccco1)N1CCCC1)c1cc2cc(Cl)ccc2o1,0,0.2802599,10813 -244580,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.3042784,9491 -244600,Cc1nc(NC(=O)COC(=O)c2cccs2)c(Cl)cc1Cl,0,0.21025768,15480 -244624,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(C)c1ccccc1,0,0.22032219,14803 -244643,O=C(CNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2C1=O,0,0.19429362,16749 -244653,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C)c1C,0,0.24289873,13238 -244655,COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15597333,19623 -244661,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.27865446,10896 -244669,COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.19734548,16534 -244676,COC(=O)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc(C(=O)OC)c1,0,0.15104681,19991 -244688,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.13744022,20948 -244689,CC(C)CN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13559932,21079 -244695,Cc1c(Cl)cccc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.25106484,12654 -244704,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.12567523,21676 -244710,COc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.070689715,23851 -244722,N#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13397282,21202 -244763,CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.2959036,9931 -244768,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.1891915,17151 -244777,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.26932627,11460 -244799,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.25357008,12480 -244812,Cc1ccc(C(=O)OCC(=O)N2CCNC2=O)c(C)c1,0,0.13139884,21338 -244830,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1,0,0.12304593,21835 -244840,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.25523952,12376 -244841,COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OC(F)F,0,0.08049252,23612 -244857,CN(C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.24691212,12962 -244888,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCCC1,0,0.16967738,18628 -244893,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N1,0,0.27525043,11108 -244896,CC1CCCCC12NC(=O)N(CC(=O)OCc1ccccc1Cl)C2=O,0,0.1327972,21264 -244900,COc1ccc(C)cc1S(=O)(=O)N1c2ccc(C)cc2C2CN(C)CCC21,0,0.5870159,1909 -244911,Cc1ccc(NC(=O)NC(=O)CN2CCC(C(N)=O)CC2)c(C)c1,0,0.100143746,22935 -244914,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c1,0,0.33469376,8067 -244919,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.15805964,19498 -244924,O=C(NCc1ccccc1CN1CCCC1)c1cc2ccccc2o1,0,0.3092856,9237 -244926,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(C)C(=O)N3)CC1,0,0.22848989,14255 -244934,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1ccc2c(c1)OCO2,0,0.16961052,18631 -244944,O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.19522768,16681 -244950,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc1C,0,0.09051491,23313 -244952,COc1ccc(C(CNC(=O)COc2cccc(C)c2)N2CCCC2)cc1,0,0.3171931,8877 -244960,Cc1csc(=O)n1CCC(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.103810936,22781 -244962,COc1cccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c1,0,0.13690756,20982 -244963,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC2C)c1C,0,0.27416214,11181 -244966,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.322286,8624 -244972,Cc1c(NC(=O)C(C)SC(=S)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.06838886,23902 -244973,CC(Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)NC1CCCC1,0,0.17033881,18566 -244997,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1,0,0.17460307,18211 -244999,Cc1ccc(NC(=O)Cc2nc(CN(C)CC(=O)Nc3ccc(C)cc3)cs2)cc1,0,0.20591787,15848 -245001,C/C(=N\NC(=O)COc1cccc(Br)c1)c1ccc2c(c1)OCCO2,0,0.29134902,10186 -245016,CC(OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)N1CCCC1,0,0.25448453,12422 -245041,CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)cc1,0,0.11723432,22143 -245053,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1,0,0.23166065,14029 -245078,COc1cccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1OC,0,0.28049752,10802 -245080,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.5066686,3104 -245092,CC1(C)Cc2cccc(OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)c2O1,0,0.26537374,11745 -245098,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)CC(=O)Nc1c(C)cccc1C,0,0.24468403,13131 -245118,CC(Sc1nnc(-c2cccs2)n1C1CC1)C(=O)NCC1CCCO1,0,0.0865634,23457 -245135,CCOc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.2921095,10138 -245139,Cc1cnc(NC(=O)CC2OC(=O)c3ccccc32)s1,0,0.4311151,4762 -245154,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)cc1,0,0.19883439,16394 -245167,O=C(COc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.16933481,18651 -245171,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O,0,0.14371638,20494 -245177,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.27510938,11118 -245195,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CNC(=O)C1CCCCC1,0,0.13881303,20852 -245196,CCCC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.26390746,11835 -245203,COc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCCCC1,0,0.20854472,15625 -245208,CC1CCN(C(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.12480679,21724 -245211,CCn1nnnc1SCC(=O)N1N=C(c2cccs2)CC1c1cccs1,0,0.16193603,19197 -245212,CNc1snc(C)c1C(=O)OC(C)C(=O)NCc1ccccc1,0,0.13906059,20834 -245226,Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])n1,0,0.21763739,14984 -245238,CCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18195154,17680 -245246,Cc1cccc(C)c1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.18058369,17802 -245248,Cc1ccc(CC(=O)NNC(=O)c2cccs2)cc1C,0,0.24644421,12996 -245250,COC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.1486236,20156 -245264,CCOc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1624613,19157 -245266,Cc1ccc(NC(=O)CN(C)C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1,0,0.33749032,7942 -245270,CCN(CC)C(=O)c1cccc(NC(=O)C2=COCCO2)c1,0,0.16278547,19131 -245274,CC(=O)Nc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.2493205,12784 -245278,N#CC1(NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCCC1,0,0.15839006,19471 -245290,CC1CCC(NC(=O)CSc2nnnn2C)CC1,0,0.18932533,17132 -245295,N#Cc1ccc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1,0,0.59024316,1869 -245297,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,0,0.19422948,16753 -245304,Cn1c(=O)[nH]c2nc[nH]c2c1=O,0,0.29489145,9995 -245310,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0,0.3890223,6039 -245331,Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C(C)C,0,0.26876786,11505 -245353,Cc1cccc(OCc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)c1,0,0.24260645,13263 -245360,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1,0,0.13512656,21110 -245370,CCOc1ccc(N2CC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1,0,0.12781216,21535 -245373,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2c1,0,0.39321336,5901 -245397,CN(Cc1cccc(F)c1)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.082823165,23567 -245404,Cc1nc(SCC(=O)NCC2COc3ccccc3O2)c2c(C)c(C)sc2n1,0,0.27808505,10930 -245412,Cc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)s1,0,0.19994663,16312 -245427,O=C(CNc1cccc(F)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18303174,17582 -245456,CC(NC(=O)c1ccccc1)C(=O)NC1CCCc2ccccc21,0,0.17887986,17912 -245483,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC(=O)N(c2ccccc2OCC)C1,0,0.3211055,8685 -245500,CC(C)N1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.086662956,23451 -245510,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccco1)C2=O,0,0.16901505,18679 -245516,Cn1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.21469386,15183 -245529,O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.1628213,19128 -245542,COc1cccc(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1,0,0.31792125,8844 -245545,CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1,0,0.14191666,20618 -245549,CCOc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1,0,0.43099424,4768 -245556,COc1ccccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O,0,0.124424055,21751 -245562,CCOc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c(=O)c3ccccc23)cc1OCC,0,0.34283948,7722 -245578,Cc1ccc(-n2nnnc2SCC(=O)NCC2CCCO2)cc1C,0,0.16475008,18987 -245592,CC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.32859284,8311 -245594,Cc1csc(=O)n1CC(=O)Nc1nc2ccccc2s1,0,0.27743268,10974 -245599,CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.4889672,3436 -245611,CC(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.38020957,6315 -245619,O=C(COC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,0,0.17153186,18481 -245627,COc1cc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)ccc1NC(C)=O,0,0.18193646,17683 -245645,COc1ccc2nc(SC(C)C(=O)NC3CCCCC3)[nH]c2c1,0,0.13908519,20831 -245652,COc1ccccc1CNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.28494626,10509 -245662,O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.43160406,4748 -245669,CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.2374788,13625 -245676,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1,0,0.43801284,4593 -245681,Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1,0,0.08197142,23586 -245692,O=C(OCC(=O)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.19965023,16336 -245693,O=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CCN1,0,0.20721616,15746 -245705,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1,0,0.14621097,20311 -245706,CCCn1c(SCC(=O)NC2CCC(C)CC2)n[nH]c1=O,0,0.14573278,20346 -245707,Cc1ccc(COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.14634632,20300 -245711,CC(C)c1ccc(COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.14840701,20170 -245717,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1cccc(F)c1,0,0.17120425,18500 -245728,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.21961415,14860 -245756,COc1ccccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1,0,0.2882281,10347 -245792,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.14657585,20285 -245828,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1NC(C)=O,0,0.206326,15812 -245834,CC(C)(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.09662073,23065 -245841,CC(Sc1ccccn1)C(=O)NC1CCCC1,0,0.16894196,18686 -245850,CC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.13473913,21136 -245867,CN(C(=O)CSc1nc2ccccc2n1C)C1CCS(=O)(=O)C1,0,0.09949384,22958 -245884,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1[N+](=O)[O-],0,0.23453656,13839 -245886,Cc1cccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.1603617,19323 -245904,COc1ccc(OC)c(NC(=O)COC(=O)C2CCC2)c1,0,0.12839316,21502 -245909,Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.22981407,14155 -245917,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,0,0.6807521,946 -245932,CC1CC(C)CN(C(=O)COC(=O)c2ccc(Cl)nc2)C1,0,0.0858296,23486 -245933,CC(=O)c1ccccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.09429015,23171 -245947,CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1cccs1,0,0.09013624,23326 -245950,Cc1ccc(C(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2ccccc2)cc1,0,0.25228116,12558 -245967,CN(CC(=O)NC(=O)Nc1ccccc1F)Cc1ccccc1,0,0.15718302,19547 -245970,CCC(C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccccc1,0,0.22814548,14279 -245977,COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.15933432,19393 -245980,N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1,0,0.22880754,14220 -245982,O=C(O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.09974751,22950 -245984,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(C(=O)c3cccs3)CC1)C2=O,0,0.112281196,22397 -245985,COc1ccccc1Nc1cc(C)nc(Nc2ccccc2OC)n1,0,0.72052926,658 -245992,Cc1ccc(C(=O)NCN2CCN(c3ccccc3)CC2)cc1,0,0.2502855,12711 -246000,N#CCC(=O)Nc1ccc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.16183098,19216 -246004,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1F,0,0.1228641,21851 -246007,COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1S(=O)(=O)N1CCOCC1,0,0.20893908,15596 -246027,COc1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.28935415,10281 -246031,COc1ccc(NC(=O)COC(=O)C2CC2)cc1S(=O)(=O)N1CCCCC1,0,0.09332793,23202 -246045,O=C(NCc1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.1685997,18712 -246051,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccccc1Cl,0,0.10721903,22627 -246055,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.12574767,21667 -246057,O=C(c1cccc(Br)c1)c1coc2ccc(O)cc12,0,0.5885002,1894 -246059,COc1cccc(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.2922545,10131 -246067,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1,0,0.1328941,21256 -246086,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.2279196,14294 -246130,CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.1250298,21716 -246142,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1,0,0.48874182,3443 -246170,CC(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1,0,0.14001536,20766 -246176,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(F)cc1F,0,0.13595292,21052 -246180,N/C(=N/O)c1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.30407196,9495 -246183,N#CCCN(C(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.26330295,11875 -246204,Cc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.24466544,13132 -246207,CC(=O)[C@@]1(O)CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.20508964,15918 -246213,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c1,0,0.16207135,19187 -246254,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCC1,0,0.14965524,20090 -246264,O=C(c1cnn(-c2ccccc2)c1)c1cc(Br)ccc1O,0,0.58196855,1966 -246266,COc1ccc(C=O)cc1COc1ccc2c(c1)OCO2,1,0.59601885,1790 -246273,Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.40101573,5672 -246289,CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.14576061,20341 -246296,Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1,0,0.3877042,6082 -246300,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.39425656,5875 -246303,O=[N+]([O-])c1cccc(-n2cc3ccc([N+](=O)[O-])cc3n2)c1,0,0.5864107,1916 -246312,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.34400764,7660 -246315,CCOC(=O)Cc1csc(NC(=O)c2cc(C)c(C)s2)n1,0,0.3962596,5798 -246328,CCN(CC)CCn1c(NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.49419883,3335 -246344,CCC(C)N(C(=O)CSc1ncnc2sccc12)C1CCS(=O)(=O)C1,0,0.16166241,19228 -246369,Cc1nc(SC(C)C(=O)NC2CCCC2)c2ccccc2n1,0,0.22261238,14646 -246373,Cc1cccc2nc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)cn12,0,0.49096107,3401 -246379,O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F,0,0.15495414,19701 -246387,CC1CCCCC12NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.13283016,21261 -246390,COc1ccc(C(=O)COC(=O)/C=C/c2ccco2)cc1F,0,0.26708108,11622 -246392,NC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,0,0.24355076,13199 -246405,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(F)cc3)C2SC1,0,0.07177898,23831 -246409,O=C(O)/C(=C\c1cccc(O)c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.39650196,5789 -246413,Cc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)c(C)c1,0,0.07522958,23751 -246419,Cc1ccccc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1,0,0.3833435,6214 -246443,Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(C)cc3)n(C)n2)cc1,0,0.21382204,15239 -246448,O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1cccc(F)c1,0,0.09092641,23297 -246460,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)s1,0,0.1412642,20682 -246463,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.14378887,20487 -246475,COc1cccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1OC,0,0.2996537,9734 -246476,COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.33222848,8165 -246479,COCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.21539709,15126 -246509,COc1ccc(CCNC(=O)CCc2ccccc2O)cc1OC,0,0.18593355,17388 -246511,COc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F,0,0.21024382,15485 -246527,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.20986404,15525 -246535,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1C(=O)O,0,0.08296996,23563 -246557,O=C(Nc1nccs1)C1CC=CCC1C(=O)OCC(F)(F)C(F)F,0,0.20195498,16163 -246560,O=C(O)CCC(=O)Nc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1,0,0.37253523,6580 -246564,O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1,0,0.8730754,103 -246570,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1,0,0.113836326,22326 -246584,CC(Sc1nnc(C(C)Oc2ccccc2F)o1)C(=O)NCc1ccc2c(c1)OCO2,0,0.1765654,18069 -246589,CCOC(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.12949812,21443 -246606,N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1,0,0.15278757,19861 -246617,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1,0,0.3603219,7038 -246630,CCCn1nc(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c2ccccc2c1=O,0,0.3231665,8591 -246643,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)n1,0,0.4814676,3599 -246648,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.2065506,15793 -246665,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.3249306,8490 -246668,COc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1Cl,0,0.35338715,7296 -246675,O=C(NCC1CCCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12917353,21463 -246676,COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12770267,21545 -246727,CC(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.1295283,21442 -246735,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.2613702,12003 -246736,Cc1cc(C)c(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c(Cl)c1,0,0.19406337,16769 -246746,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1ccc(Br)cc1,0,0.19985865,16323 -246747,Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c1,0,0.27583325,11072 -246748,Cc1nc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C,0,0.15852106,19460 -246765,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.1600912,19342 -246768,COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCC1,0,0.20060225,16260 -246779,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.1592221,19402 -246784,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15571749,19643 -246791,CC1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.074951455,23760 -246798,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1OC,0,0.24180979,13322 -246813,COc1ccc(C(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.12750585,21559 -246814,Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.12942253,21448 -246842,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.20958726,15547 -246851,CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29284075,10102 -246854,CN(CCOc1ccccc1)C(=O)c1ccc2c(c1)OCO2,0,0.30445346,9482 -246855,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccccc2CC)c(=O)[nH]c1=O,0,0.21935615,14878 -246889,Cc1ccc(S(=O)(=O)NCCNC(C)c2ccc(Br)cc2)cc1,0,0.40006226,5700 -246895,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2C)cc1,1,0.32008138,8731 -246896,COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.33292803,8139 -246929,COc1ccccc1CNC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.099400185,22963 -246932,CCN(CC)c1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1,0,0.16138303,19249 -246937,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.09381756,23185 -246939,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1,0,0.17503706,18179 -246945,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc3ccccc3n2)cc1,0,0.30475134,9466 -246954,CN(C(=O)COC(=O)c1cc2ccccc2cc1O)C1CCCCC1,0,0.28020713,10818 -246960,CCOc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.16845039,18720 -246962,COc1ccccc1NCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.119580954,22029 -246975,COc1ccccc1/C=C/C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.33079836,8224 -246980,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)N(C)C)cc1,0,0.1732445,18333 -246984,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.11679728,22166 -246992,COc1ccccc1NC(=O)CSc1nnc2ccccn12,0,0.19605695,16619 -246996,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O,0,0.3578345,7129 -247002,Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.102644354,22823 -247009,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1,0,0.3536706,7289 -247013,COc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.17031677,18571 -247034,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1,0,0.08349498,23541 -247055,CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1,0,0.53182524,2675 -247060,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)NC(=O)NC1C,0,0.12567657,21675 -247070,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.18029152,17819 -247084,Cc1cccc(C(=O)OCC(=O)NCC2CCCO2)c1O,0,0.14917824,20120 -247093,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2)cc1,0,0.39013255,6005 -247104,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.12545426,21689 -247117,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(C2CC2)s1,0,0.07107293,23845 -247120,N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.14506783,20396 -247161,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1c(C)cc(Cl)cc1C,0,0.37951025,6337 -247178,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccccc1,0,0.24120428,13360 -247189,Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)no1,0,0.16124873,19264 -247197,COc1ccc(NC(=O)CSc2nnnn2C)cc1S(=O)(=O)N1CCCCC1,0,0.1619958,19194 -247202,Nc1c(Cl)cc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1Cl,0,0.76940846,399 -247205,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1,0,0.39967236,5713 -247220,CC(=O)c1ccccc1NC(=O)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.072704315,23808 -247241,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C,0,0.12956162,21441 -247251,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ccc(Cl)cc1Cl,0,0.20826265,15644 -247266,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccncc1,0,0.20958708,15548 -247283,COc1ccccc1C(=O)NCCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1296334,21438 -247308,Cc1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)o1,0,0.28180602,10716 -247320,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12784624,21534 -247323,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC1CC1,0,0.07312223,23800 -247325,Cc1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.11712893,22147 -247329,COc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1,0,0.0899391,23332 -247366,CN(C)C(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.17773612,17992 -247368,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1,0,0.13426882,21179 -247387,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.14440872,20445 -247392,O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.3307171,8229 -247396,CC1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.10424943,22764 -247404,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1C,0,0.26319996,11883 -247415,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2CCCC2)C1=O,0,0.19673203,16574 -247419,CN(C)C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.13552763,21083 -247434,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.095396824,23120 -247436,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07526727,23750 -247442,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.15930316,19395 -247463,CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1(C#N)CCCCC1,0,0.17263283,18383 -247466,COc1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.23045391,14112 -247472,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.23195918,14012 -247485,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1OC,0,0.22662921,14374 -247491,CCN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC1,0,0.31502402,8988 -247500,CC1CCCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C,0,0.072426796,23812 -247502,O=C(NNC(=O)c1ccc(Br)s1)c1cccc(Cl)c1,0,0.33699048,7969 -247507,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccc(C)c2)cc1,0,0.2871783,10395 -247514,COc1ccc(C(C)=O)c(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1,0,0.18136285,17736 -247516,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.24556401,13062 -247517,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.17583174,18119 -247528,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.23727551,13639 -247539,CCCn1c(N)c(C(=O)CSc2ncn[nH]2)c(=O)n(C)c1=O,0,0.15080972,20005 -247548,O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O,0,0.07046851,23852 -247583,CCOc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.2675717,11585 -247592,CCCn1nc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2c1=O,0,0.2859491,10453 -247613,O=C(Nc1ccc(SC(F)F)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.6903419,875 -247621,CC1CCN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1,0,0.117565185,22125 -247627,COc1cc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc(OC)c1,0,0.2103549,15470 -247650,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccco2)cc1,0,0.22996478,14140 -247657,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.08659386,23455 -247659,COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.11866391,22071 -247662,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.2619118,11967 -247667,COc1ccc(NC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1S(N)(=O)=O,0,0.1812597,17743 -247680,Cn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccccc3)c2c1=O,0,0.23121643,14064 -247681,O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11888466,22060 -247687,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.20617805,15823 -247691,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.14395297,20476 -247713,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CC1,0,0.14710554,20246 -247714,CCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.45040995,4274 -247738,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1,0,0.15947503,19380 -247741,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1,0,0.12306258,21833 -247752,CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccc(OCC)cc2)ccc1C)C1CCS(=O)(=O)C1,0,0.40842104,5441 -247781,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.18932013,17134 -247783,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.12278566,21857 -247785,COc1ccccc1CNC(=O)COC(=O)c1cccc(-n2cnnn2)c1,0,0.15241547,19888 -247817,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.14470625,20427 -247825,Cc1c(C(=O)NCc2ccco2)oc2ccc(Br)cc12,0,0.3019559,9618 -247829,O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.10647722,22667 -247832,COc1ccc(CCNC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1OC,0,0.13399431,21201 -247833,CN(C)S(=O)(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.27986118,10835 -247836,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.4254107,4921 -247845,CCCN(CC1CC1)C(=O)COC(=O)c1oc2ccc(OCC)cc2c1C,0,0.20955558,15553 -247860,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.65176296,1182 -247864,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.45662805,4124 -247874,Cc1ccccc1CN1CCN(C(C)C(=O)NNC(=O)c2ccc(F)cc2)CC1,0,0.1644982,19004 -247879,O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(OC(F)F)cc1,0,0.1504843,20020 -247901,O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22192,14690 -247918,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCC1=CCCCC1,0,0.06861328,23894 -247929,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCCCCC1,0,0.14881231,20143 -247933,CC(CNC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1ccccc1,0,0.17171992,18457 -247946,COc1ccc(C(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)cc1S(=O)(=O)N1CCCC1,0,0.08414754,23522 -247948,CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2ccccc2C#N)CC1,0,0.12120559,21939 -247953,Cc1cccc(C(=O)NCCC(=O)NCc2ccccc2F)c1,0,0.19040963,17046 -247970,O=C(Nc1ccc(F)cc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.17741601,18024 -247971,COc1ccccc1C(C)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14448899,20440 -247972,CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(F)c1,0,0.09399889,23177 -247996,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.24156797,13338 -247997,Cc1onc(-c2ccccc2)c1C(=O)NCCCc1ccccc1,0,0.3013669,9654 -248007,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18519871,17435 -248010,O=C(OCC(=O)N1CCOCC1)c1cc2ccccc2oc1=O,0,0.10607018,22683 -248017,O=C(NNC(=O)c1cc2ccccc2o1)c1ccc(F)cc1,0,0.3385628,7896 -248019,O=C(COC(=O)Cc1ccc(F)cc1)Nc1ccc(Cl)cn1,0,0.18203178,17674 -248033,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3cccnc3)c2)cc1,0,0.3212691,8678 -248035,O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-],0,0.0998293,22947 -248038,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccncc2)c1,0,0.2408539,13383 -248053,COc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.18671483,17336 -248057,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C,0,0.24964751,12761 -248080,COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1F,0,0.15213042,19914 -248127,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.21880312,14917 -248140,CC(C)c1cccc(C(C)C)c1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.18225425,17656 -248147,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19551994,16657 -248149,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NC(C)c2ccccn2)c1,0,0.41087016,5369 -248155,Cn1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)n1,0,0.2092827,15569 -248174,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)cc1,0,0.2909975,10203 -248177,CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)C(=O)N(C)c1ccccc1,0,0.137377,20951 -248219,CC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1,0,0.20291236,16105 -248221,O=C(O)c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.20685358,15771 -248236,O=C(COC(=O)c1cccnc1SC(F)F)NC1CC1,0,0.1245846,21740 -248267,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.078234434,23679 -248272,COc1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.17419168,18244 -248274,CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.059860986,24014 -248287,CC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1Cl,0,0.19945183,16354 -248298,CCOC(=O)C(=CNc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1)C(=O)OCC,0,0.5439043,2492 -248304,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1cc(C)on1,0,0.1529517,19843 -248307,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(F)c1F,0,0.14689294,20261 -248311,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1,0,0.16439168,19010 -248317,CC(C#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.15929584,19396 -248322,CC(C)Nc1nnc(SCC(=O)Nc2sccc2C#N)s1,0,0.20460252,15957 -248338,Cc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,0,0.13422407,21183 -248348,CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)NC1C,0,0.19058779,17031 -248349,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.17014326,18580 -248354,COc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)cc1,0,0.18203194,17673 -248359,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccccc1-c1ccccc1,0,0.30613083,9395 -248360,CC(=O)c1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.15629992,19604 -248375,Cc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,0,0.14870934,20152 -248387,Cc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1512122,19983 -248392,Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c(C)c1,0,0.11481226,22268 -248395,CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1,0,0.077074334,23718 -248401,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NCCC1=CCCCC1,0,0.09109493,23295 -248413,CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.059155263,24023 -248417,COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10048153,22917 -248421,O=C(CSc1nc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1,0,0.23259287,13967 -248422,COc1ccc2ccc(OCC(=O)NCC3CCCO3)cc2c1,0,0.22491208,14477 -248431,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.13882734,20851 -248443,O=C(COC(=O)CCNS(=O)(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.13846375,20876 -248461,CC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.13542505,21092 -248497,COc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1,0,0.14059967,20734 -248506,CCCCn1c(N)c(N(CC)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O,0,0.17809829,17969 -248520,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCC1CCCO1,0,0.14491455,20407 -248524,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(C)on1,0,0.512375,2992 -248528,CN(CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(Cl)cc1,0,0.22382063,14569 -248535,Cc1cc(=O)oc2cc(OC(C)C(=O)NC3(C#N)CCCCC3)ccc12,0,0.23479107,13826 -248548,C=CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O,0,0.28761795,10382 -248551,Cc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.15301248,19841 -248563,O=C(Nc1nccs1)C1CC(=O)N(CCc2ccccc2)C1,0,0.15033591,20032 -248578,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1cc(C)ccc1C,0,0.23972936,13460 -248593,CC(CCc1ccccc1)NC(=O)COC(=O)C(CCC(N)=O)NC(=O)c1ccc(F)cc1,0,0.056737497,24044 -248604,NC(=O)c1ccsc1NC(=O)COC(=O)c1c(F)cccc1Cl,0,0.117608055,22124 -248607,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12131751,21931 -248616,O=C(CCCSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1828283,17601 -248623,CCOc1ccc(C(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.2605899,12047 -248647,COc1cccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.25264236,12531 -248655,CC(=O)c1ccc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.29490915,9994 -248662,COc1ccc(NC(=O)CC(C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.19333051,16819 -248666,O=S(=O)(NCCc1ccccn1)c1cc(Cl)cc(Cl)c1O,0,0.41568056,5204 -248668,CCc1ccc(NC(=O)C(C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.13772118,20931 -248675,CC(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccccc1,0,0.13323633,21237 -248680,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.09789258,23013 -248698,COc1ccccc1OCCNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.2964506,9906 -248703,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCCC1,0,0.15092549,20001 -248711,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17509836,18174 -248731,O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCCC1=CCCCC1,0,0.048114546,24102 -248739,COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.14391018,20477 -248754,O=C(COC(=O)c1cccc(Cl)c1)NC1CCS(=O)(=O)C1,0,0.12281732,21856 -248769,O=C(COC(=O)c1cccc(F)c1)Nc1ccc2c(c1)OCCO2,0,0.13640074,21021 -248780,COc1cccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1,0,0.24441141,13149 -248783,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)nc2n1,0,0.20342778,16060 -248787,O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCCOc1ccccc1,0,0.16458946,18999 -248840,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.22924374,14197 -248854,COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1OC,0,0.27902025,10880 -248867,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.07470266,23765 -248870,COc1ccccc1NC(=O)C(C)OC(=O)C1COc2ccccc2O1,0,0.17071757,18534 -248881,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccc(F)cc2)no1,0,0.13999516,20768 -248882,O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.15846632,19465 -248888,Cc1occc1C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.32476643,8499 -248893,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c(C)c1,0,0.14525405,20380 -248903,CN(C(=O)CSc1nnnn1C)C1(C#N)CCCCC1,0,0.19162832,16969 -248923,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(Br)c1,0,0.19650407,16588 -248927,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)cc1,0,0.3387938,7887 -248944,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(N)=O)nn1,0,0.11660688,22177 -248961,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,0,0.22640799,14383 -248962,CC(=O)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,0,0.25100148,12660 -248967,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,0,0.42268792,5001 -248969,O=C1C=CC(=O)N1,0,0.30038172,9701 -248970,CNCC(=O)O,0,0.22379868,14571 -248976,CCOc1ccc(CC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)cc1OCC,0,0.38258955,6236 -248990,Cc1ccc(CONC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.27015615,11408 -249011,O=C1CCCC(=O)C1C(c1ccc(Cl)cc1)C1C(=O)CCCC1=O,0,0.4352349,4659 -249043,CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,0,0.2918204,10157 -249060,O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.30407825,9494 -249062,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.29963192,9738 -249065,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O,0,0.13328215,21234 -249086,CCc1cccc2c(C(=O)CSc3nnc(C4CC4)o3)c[nH]c12,0,0.24180809,13323 -249108,Cc1nc(NC(=O)COC(=O)C(C)NC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.16413672,19023 -249113,Cc1ccccc1C(=O)OCC(=O)NCC1COc2ccccc2O1,0,0.20840715,15638 -249123,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.07494254,23761 -249131,Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc(C)c1C,0,0.25264227,12532 -249135,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1ccc(Br)cc1,0,0.276413,11045 -249136,CCOc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.23097603,14077 -249139,CC1CCCC(C)N1C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.111800656,22419 -249170,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1C,0,0.35804248,7121 -249175,Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3C#N)c2)c(=O)n(-c2ccccc2)n1C,0,0.16548295,18940 -249184,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.15351166,19804 -249198,Cn1nc(C(=O)NC2CCCC2)c2ccccc2c1=O,0,0.21978104,14849 -249204,Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O,0,0.10263831,22824 -249226,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1,0,0.51250833,2987 -249244,CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)cc1,0,0.39652625,5788 -249255,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(O)cc1,0,0.16970912,18627 -249273,Cc1ccc(C(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.16691229,18831 -249277,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1C,0,0.4517088,4246 -249292,O=C(COc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,0,0.16460398,18998 -249296,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.18657072,17351 -249298,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C,0,0.24334234,13213 -249299,CCCOc1c(Br)cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC,0,0.37525547,6457 -249301,CC(NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1,0,0.29500318,9989 -249306,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.24224208,13286 -249330,CCc1ccccc1NC(=O)CN1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.16499089,18969 -249337,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09589146,23098 -249345,CCCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.32622483,8419 -249348,CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1,0,0.08805166,23391 -249349,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)C2=O,0,0.144925,20406 -249358,COCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15901749,19425 -249361,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCCC1,0,0.22394007,14560 -249363,CC1Cc2ccccc2N1C(=O)C(C)n1cc(C(F)(F)F)cc(Cl)c1=O,0,0.23958394,13472 -249371,COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC,0,0.21187681,15364 -249387,CCn1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.10892711,22548 -249394,CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.22359094,14578 -249399,O=C(NCc1ccncc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.20178862,16178 -249425,N#Cc1ccc(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1,0,0.2866508,10419 -249427,COc1ccc(-n2nnnc2SC(C)C(=O)NC2CCCC2)cc1,0,0.16733994,18802 -249434,O=C(COC(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.15243414,19886 -249446,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.15783358,19512 -249456,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCn2ccnc2)ccc1Cl,0,0.23710382,13649 -249458,COc1ccc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.36497688,6850 -249480,COc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc1,0,0.31792563,8842 -249481,Cc1cccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)O)c3)cc2)c1,0,0.16683936,18839 -249490,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(C)(C4CC4)C3=O)CC2)cc1,0,0.1031168,22808 -249495,COc1cccc(CNC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1,0,0.27563354,11087 -249508,O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11437562,22293 -249510,CCOc1ncccc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.14237265,20583 -249541,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1Cl,0,0.071068995,23846 -249542,N#Cc1ccccc1COC(=O)c1ccc2c(c1)OCO2,0,0.28825668,10346 -249567,CCCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.121285796,21933 -249577,CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.14942989,20106 -249585,Cc1cccc(N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)c1C,0,0.2877231,10372 -249596,COc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.118532464,22076 -249599,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1nc2nc(C)cc(C)n2n1,0,0.27048457,11386 -249603,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.2937221,10058 -249624,CCOc1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14942415,20107 -249625,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)cc1,0,0.31290954,9082 -249627,Cc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c1C,0,0.19678384,16569 -249637,Cc1ccc(S(=O)(=O)Nc2ncnc3sc(C)c(C)c23)cc1,0,0.40455437,5571 -249645,Cc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)s1,0,0.29380518,10053 -249674,COc1cc(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc1OC,0,0.35753018,7138 -249678,Cc1ccccc1OCC(=O)OCC(=O)NC1CCCCCC1,0,0.13362561,21216 -249680,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.19454516,16730 -249682,Cc1ccc(-c2noc(COC(=O)c3ccco3)n2)cc1,0,0.10043704,22921 -249692,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2,0,0.2060989,15831 -249694,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1Cl,0,0.09365754,23193 -249707,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2F)c1,0,0.3334842,8121 -249709,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.29560354,9955 -249724,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.19462712,16720 -249739,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.123584144,21810 -249744,CCCOc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1,0,0.16611987,18886 -249754,O=C(COC(=O)c1ccc(OC(F)F)cc1)NC(=O)NC1CCCC1,0,0.17461489,18210 -249763,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)OCCCO2,0,0.27961826,10857 -249774,COc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC,0,0.1885878,17200 -249792,NC(=O)NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09684142,23057 -249810,Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12436331,21756 -249860,O=C1CN(C(=O)COC(=O)c2ccccc2Br)c2ccccc2N1,0,0.24298446,13233 -249896,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCc3ccc(OC)cc3)CC2)cc1,0,0.17770365,17998 -249901,CC1(C2CC2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O,0,0.09875122,22981 -249902,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3CCCC3)C2=O)cc1OC,0,0.23186617,14018 -249908,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cc1ccsc1,0,0.30180326,9629 -249923,COc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.1944082,16738 -249929,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1,0,0.57020235,2117 -249940,Cc1cc(NC(=O)Cn2c(=O)oc3ccccc32)no1,0,0.08230952,23579 -249955,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CCCC1,0,0.12095435,21946 -249958,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl,0,0.119764686,22020 -249959,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCC2)c(OC)c1,0,0.0773372,23704 -249963,O=C(COc1ccc(F)cc1Br)Nc1ccccc1N1CCOCC1,0,0.17201285,18431 -249973,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1,0,0.122171305,21895 -249976,COCCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C,0,0.14799176,20199 -249998,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccccc1Cl,0,0.17061093,18547 -250017,Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1Cl,0,0.13929126,20817 -250045,COc1ccccc1NC(=O)COC(=O)COc1ccccc1F,0,0.10791834,22595 -250049,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1N1CCOCC1,0,0.27301198,11254 -250078,Cc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1C,0,0.10044246,22920 -250094,Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.31041318,9169 -250130,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,0,0.36770952,6756 -250140,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1ccccc1,0,0.20015408,16297 -250142,Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)c1,0,0.24561094,13058 -250159,Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1CCc1ccc(F)cc1,0,0.16828857,18731 -250163,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1,0,0.21722277,15011 -250177,Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.12013296,21993 -250193,O=C1COc2ccc(C(=O)COC(=O)Cc3c(F)cccc3Cl)cc2N1,0,0.22011721,14814 -250214,O=C(CSc1nnc(Nc2ccccc2)s1)NCC1CCCO1,0,0.14423153,20451 -250218,Cc1cc(C)cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.19345272,16811 -250222,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccc(O)c2)C1,0,0.13640295,21020 -250231,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1,0,0.20692067,15765 -250242,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.12316453,21829 -250272,CCCCN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.14205372,20604 -250284,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.044704475,24112 -250286,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N(C)C1(C#N)CCCCC1,0,0.17942388,17876 -250295,O=C(O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.45068777,4265 -250301,CCOCc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2ccccc12,0,0.5683504,2145 -250306,Cc1ccc(C(=O)CCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.19269069,16878 -250324,CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)s2)cc1,0,0.11803617,22100 -250325,COc1cccc(CN(C)C(=O)CCNC(=O)c2ccco2)c1,0,0.12542431,21691 -250331,C=CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)s1,0,0.32844934,8314 -250332,CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.13539186,21094 -250355,CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.07368004,23787 -250357,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCCC1,0,0.13502853,21115 -250363,COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)CC1,0,0.25532433,12370 -250364,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.11253508,22386 -250377,CC(Sc1ccccn1)C(=O)Nc1ccc2c(c1)OCO2,0,0.16253242,19148 -250383,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCCC2)cc1,0,0.14414549,20459 -250386,O=C(COc1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15883945,19438 -250393,O=C(CN1CCCCC1)NC(=O)Nc1ccccc1F,0,0.13279174,21267 -250395,Nc1c(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)[nH]c(=O)n1C1CC1,0,0.22428133,14528 -250409,NC(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.20177498,16180 -250410,CN(C(=O)CN1C(=O)c2cccc(N)c2C1=O)C1CCCCC1,0,0.25080568,12672 -250420,O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Br)c1,0,0.1740525,18258 -250434,CN(CC(=O)NCc1ccco1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.20875193,15611 -250436,Cc1ccnc2c1ccc1cccnc12,0,0.5940677,1818 -250447,Cc1ccnc2nc(C(=O)OCC(=O)NC3CCC(C)CC3)nn12,0,0.089292906,23357 -250448,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1,0,0.30956766,9216 -250450,O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14088297,20715 -250451,Cc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.24545456,13070 -250454,COc1ccc(C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.19829999,16438 -250468,CN(Cc1cccc(F)c1)C(=O)CSc1nnnn1C1CC1,0,0.10366256,22788 -250469,COc1cccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2C)c1,0,0.14788625,20208 -250471,O=S(=O)(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.32426453,8524 -250476,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCSc3ccccc3)CC2)cc1,0,0.16222101,19171 -250477,Cc1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)[nH]c(=O)c1CCO,0,0.14618045,20316 -250491,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCCC1,0,0.1623767,19159 -250544,Cc1cc(C)c(NC(=O)COC(=O)c2c(C)noc2C)c(Cl)c1,0,0.23487099,13813 -250554,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1,0,0.21132316,15401 -250579,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc3ccccc3c2)c1,0,0.24768957,12904 -250591,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.14079404,20720 -250621,CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1,0,0.09124427,23291 -250642,COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.2356162,13764 -250644,Cc1cc(C)c(S(=O)(=O)NCCSCc2ccco2)c(C)c1,0,0.27507284,11123 -250646,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCCC1,0,0.14801905,20197 -250655,O=C(CSc1nnc2ccccn12)NC(=O)c1ccccc1,0,0.16894004,18687 -250663,COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)NC1CC1,0,0.29589537,9932 -250664,COc1cc(C)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.17905451,17899 -250677,COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.18960479,17104 -250690,COc1ccc(CC(=O)Nc2nnc(CC(C)C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.2387235,13530 -250699,COc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC,0,0.3696973,6687 -250704,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1F,0,0.1539193,19772 -250712,COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.28668168,10417 -250731,O=C(COC(=O)Cc1cccs1)NCC(=O)Nc1ccc(F)cc1,0,0.1121177,22403 -250732,Cc1ccccc1C(C)NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.15200087,19923 -250734,CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.15708883,19553 -250738,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.20693834,15761 -250740,Cc1ccc(OCC(=O)Nc2nc(C)c(Cl)cc2Cl)c([N+](=O)[O-])n1,0,0.2869453,10407 -250753,Cc1cccc(NC(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1C,0,0.09887023,22978 -250764,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Br)ccc1Cl,0,0.17536174,18156 -250815,CN(CC(=O)Nc1ccccc1Cl)CC(=O)N1CCc2ccccc21,0,0.23289506,13946 -250843,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1,0,0.26858798,11516 -250845,O=S(=O)(c1ccccc1F)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.34408313,7657 -250851,COC(OC)C1Nc2ccccc2C(=O)N1c1ccc(F)cc1,0,0.4169901,5159 -250874,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)s1,0,0.15577298,19637 -250877,COc1ccc(NC(=O)COC(=O)c2cc(C)oc2C)c([N+](=O)[O-])c1,0,0.13749559,20942 -250891,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)o1,0,0.36375326,6898 -250902,O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2845185,10535 -250908,COc1ccc2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)ccc2c1,0,0.38470232,6176 -250912,CCCCCc1nnc(NC(=O)c2ccc3nc[nH]c3c2)s1,0,0.33687744,7974 -250913,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1NC(C)=O,0,0.23890331,13521 -250919,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(Cl)cc1,0,0.10733043,22621 -250922,Cc1cccc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.28257447,10661 -250932,O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.19968098,16332 -250940,Cc1ccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)cc1,0,0.33122587,8199 -250955,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(c1ccccc1)c1ccccc1,0,0.2486575,12841 -250979,Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.12496927,21718 -251013,COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.12693314,21596 -251016,CCOC(=O)C1=C(COC(=O)COc2cccc(C)c2C)NC(=O)NC1C,0,0.3502776,7411 -251025,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(Cl)c2)N2CCCC2)cc1,0,0.24215423,13297 -251028,CSCCC(NC(=O)c1ccco1)C(=O)N1CCCC(C(F)(F)F)C1,0,0.083795115,23532 -251039,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1,0,0.08349071,23542 -251051,Cc1ccc(S(=O)(=O)N2CCN(CCOc3c(Cl)cccc3Cl)CC2)cc1C,0,0.42590553,4912 -251052,COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1OC(F)F,0,0.23105788,14072 -251054,Cc1cccc(N2CC(C(=O)NCc3ccco3)CC2=O)c1C,0,0.17515786,18170 -251058,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NC1CCCCC1,0,0.0635808,23978 -251060,CC(=O)NC(CC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C)c1ccccc1,0,0.07599398,23736 -251064,Cc1c(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2516275,12608 -251086,Cc1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1,0,0.22378418,14572 -251092,CCOc1cc(C(=O)Nc2cc(F)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.10514614,22725 -251124,COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1,0,0.10521419,22721 -251135,Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1C,0,0.0721162,23819 -251139,Cc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1C,0,0.077429555,23701 -251140,O=C(COc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.18928629,17137 -251142,CCc1cccc(C)c1NC(=O)COC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.2065654,15792 -251143,Cc1cccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)c1C,0,0.28543162,10479 -251148,O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.117404334,22134 -251151,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC1CCS(=O)(=O)C1,0,0.15794954,19505 -251160,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCCc1ccccc1,0,0.19165108,16965 -251168,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.38315228,6221 -251175,CC1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.38924918,6032 -251194,CC1CCCCC12NC(=O)N(CC(=O)N1CCc3ccccc31)C2=O,0,0.11404507,22312 -251204,Cc1ccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.20380165,16031 -251208,COc1cc(C(=O)OC(C)C(=O)N2CCCC2)cc2c1OCCO2,0,0.1869839,17313 -251213,COc1ccc(NC(=O)CN(C)C(=O)CSC(c2ccccc2)c2ccccc2)cc1,0,0.23499769,13801 -251215,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CSCc2c(C)noc2C)c1,0,0.19254874,16887 -251230,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.2635515,11857 -251234,CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.1832717,17560 -251238,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)C1CCCCC1,0,0.18947785,17115 -251244,CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCCCC1,0,0.1285371,21499 -251250,COc1cc(/C=C/C(=O)OCC(=O)N2CCCC2)ccc1OCC#N,0,0.12506676,21712 -251258,CC1(C)CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC(C)(C)N1,0,0.311634,9124 -251262,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1C,0,0.17566535,18129 -251264,CCCC(NC(=O)C(C)Sc1nnnn1C1CC1)c1ccccc1,0,0.12311504,21832 -251280,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCCc1ccc(F)cc1,0,0.112412915,22391 -251311,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.17442991,18227 -251314,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.07407297,23780 -251332,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1,0,0.20245813,16139 -251333,O=C(CN1CCCC1c1ccc2c(c1)OCCO2)NC(=O)Nc1ccccc1F,0,0.17715128,18036 -251334,O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)cc1,0,0.0841756,23521 -251344,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.22501461,14472 -251348,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)N(C)C)cc1,0,0.26443937,11795 -251355,CCN(c1ccc(NC(=O)CSCc2c(C)noc2C)cc1)C(C)C,0,0.1566514,19576 -251358,O=C(NCC(=O)N1CCCCC1)c1sc2ccccc2c1Cl,0,0.13470657,21141 -251362,CN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.06696116,23930 -251370,CCN(CC(=O)Nc1cc(C)on1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.19014226,17063 -251391,CC1CCCN(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1,0,0.06536519,23950 -251398,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC,0,0.280054,10827 -251419,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09809369,23003 -251424,O=C(CNc1ccc(Br)cc1)NC(=O)NC1CCCCC1,0,0.23762135,13617 -251434,COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1,0,0.5392581,2556 -251445,NC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.10500806,22733 -251451,COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cn1,0,0.22227149,14668 -251477,COc1ccccc1OCCNC(=O)CCC(=O)N1CCOCC1,0,0.06982748,23865 -251497,COCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.20617461,15824 -251525,COc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.25141087,12625 -251535,CC(NC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1ccc(S(N)(=O)=O)cc1,1,0.18983068,17089 -251540,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3nc(C)cc3C)c2)CC1,0,0.10887884,22551 -251561,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.16830899,18728 -251567,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1ccco1,0,0.092900544,23221 -251580,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.2063187,15813 -251582,NC(=O)c1ccsc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.09966276,22952 -251592,CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.069378786,23877 -251593,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)CC2)cc1,0,0.12999253,21415 -251597,O=C(c1cc2ccccc2o1)N1CCN(CCOc2ccccc2)CC1,0,0.27816457,10926 -251631,COc1ccccc1C(CNC(=O)c1oc2ccccc2c1C)N1CCCC1,0,0.41600063,5194 -251634,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.264786,11770 -251638,CC(C)COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.18648313,17354 -251639,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCCc1ccccc1,0,0.15855043,19456 -251646,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.095581755,23110 -251648,Cc1nnc(SCC(=O)NC2CCCCCC2)n1N,0,0.14961156,20097 -251653,COc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.124274984,21763 -251669,CCc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.27151886,11334 -251677,O=C(OCc1csc(-c2ccccc2)n1)C1=NN(c2ccccc2)C(=O)CC1,0,0.2861708,10439 -251679,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,0,0.34909874,7455 -251689,O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1577956,19516 -251690,CN(CC(=O)Nc1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.20525967,15899 -251696,Cc1cccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)c1C,0,0.12656333,21621 -251701,CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13481729,21132 -251707,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)no1,0,0.12060713,21970 -251708,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.121798955,21904 -251710,CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.14193486,20616 -251717,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccc(OC)c3)cc2OC)cc1,0,0.22750868,14316 -251725,O=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.6714902,1030 -251756,COCCNc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.18075846,17786 -251776,COc1ccccc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.08276699,23569 -251795,COCCN(C(=O)c1oc2ccccc2c1COC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.32353425,8569 -251803,COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1,0,0.6456777,1233 -251806,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccco2)C1C,0,0.13704662,20972 -251808,COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O,0,0.16765666,18773 -251823,Cc1ccc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)o1,0,0.33895293,7876 -251852,CC1CCCCN1C(=S)NC(=O)c1ccccc1,0,0.38228703,6249 -251859,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.26628125,11682 -251869,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.47576034,3707 -251884,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCC2)c1,0,0.25443068,12427 -251892,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1,0,0.59876084,1750 -251900,O=C(COC(=O)Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(F)cc1,0,0.084382296,23515 -251905,Cc1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1,0,0.15294941,19844 -251909,COc1ccc(Cl)cc1-c1nc(SCC(=O)NCC2CCCO2)n[nH]1,0,0.23596478,13730 -251910,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1,0,0.14181407,20630 -251914,CC(=O)c1cccc(NC(=O)COc2cc(C)on2)c1,0,0.1033499,22801 -251918,CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.44597661,4378 -251942,O=C(Nc1ccc(Cl)cc1F)C1CC(=O)N(Cc2ccco2)C1,0,0.2218145,14695 -251946,Cc1c(C(=O)NC(C)c2ccccn2)oc2c(Cl)cccc12,0,0.40396038,5584 -251956,N#CCc1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.22116612,14741 -251957,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1,0,0.11612426,22207 -251966,CN(CC(=O)Nc1ccccc1Br)C(=O)COc1ccc2ccccc2c1,0,0.29265192,10110 -251972,COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.38821325,6066 -251985,CCc1cccc(C)c1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.1889021,17177 -251991,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NC2CCCCC2C)CC1,0,0.098570876,22988 -251994,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.5657866,2173 -251996,O=S(=O)(/N=C(/Nc1nc2ccccc2s1)c1ccccc1)c1ccccc1,0,0.53680336,2593 -252001,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(N)n1,0,0.2170887,15019 -252006,COc1ccc2ccc(OCC(=O)N3c4ccccc4NC(=O)CC3C)cc2c1,0,0.31724784,8875 -252007,CCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1,0,0.26307544,11890 -252014,Cc1noc(C)c1C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.18586123,17393 -252040,CC(C)CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCS(=O)(=O)C1,0,0.10192648,22846 -252057,Cc1cc(C)cc(NC(=O)COC(=O)Cc2ccccc2F)c1,0,0.14174877,20634 -252058,COc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1S(=O)(=O)NC1CC1,0,0.26826233,11538 -252084,CCN(C(=O)CSc1nnc(NCCOC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18536635,17425 -252092,Cc1cccc(NC(=O)CN2CCN(C(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)c1C,0,0.25250417,12541 -252096,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.18749583,17276 -252100,CCOc1ccc(N2CC(C(=O)NCCCc3ccccc3)CC2=O)cc1,0,0.16935188,18650 -252111,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.13749947,20941 -252123,O=C(CN1CCCC1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1129327,22371 -252128,COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,1,0.31534857,8967 -252137,COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.70601404,758 -252162,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.05394228,24070 -252190,Cc1cc(C)nc(SCC(=O)NCC2COc3ccccc3O2)n1,0,0.25737906,12237 -252191,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc(OCC)c(OC)c1,0,0.5604749,2248 -252193,COc1ccc(C(=O)Nc2cccc(C)n2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.4805649,3613 -252201,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.108866125,22552 -252214,CC(=O)c1sc(NC(=O)CN2C(=O)C3CCCCC3C2=O)nc1-c1ccccc1,0,0.20876719,15609 -252224,CCOc1ccc2oc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.22230706,14665 -252233,CCn1c(SCC(=O)N(C)C2CCCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.124072045,21777 -252251,Cc1cccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1C,0,0.11304581,22369 -252285,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1OC(F)F,0,0.14267497,20561 -252288,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCn2cccc2C1C,0,0.30235794,9594 -252293,COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1,0,0.12879491,21486 -252295,COc1ccccc1CCNC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.17256051,18389 -252302,O=C(Nc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14997141,20061 -252314,NC(=O)COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.079536445,23642 -252326,Cc1cnc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cn1,0,0.16799358,18753 -252327,CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1,0,0.123818964,21793 -252329,COc1cc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc(OC)c1OC,0,0.2962192,9914 -252347,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)OCCO2,0,0.19821596,16448 -252363,CCC(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1,0,0.12536554,21694 -252370,COc1ccc(OCC(=O)NC(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.23689742,13669 -252387,COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)cc1,0,0.24912593,12809 -252388,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC(F)(F)F,0,0.27317515,11241 -252390,CCCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)cc1,0,0.10792389,22592 -252395,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O,0,0.118121326,22095 -252423,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-],0,0.39909968,5723 -252438,O=S(=O)(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(Cl)s1,0,0.2680686,11554 -252439,O=C(CSc1cc(Cl)ccc1Cl)NC1CC1,0,0.21089038,15432 -252449,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.276532,11036 -252477,CCC(C)(C)C1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.21791196,14967 -252483,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C(=O)N(C)C)cc1,0,0.18288735,17594 -252485,CCOc1cc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(=O)N1CCOCC1,0,0.12298982,21843 -252487,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N(C)C,0,0.1796717,17858 -252493,CCN(CC(=O)NCc1cccs1)C(=O)CCCOc1ccccc1,0,0.18206185,17669 -252494,O=C(COc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1,0,0.1847477,17475 -252513,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1,0,0.104046896,22768 -252517,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3C)cc2c1C,0,0.23852423,13548 -252518,CCOC(=O)C1CCCN(C(=O)c2cc3ccccc3cc2OC)C1,0,0.34160933,7763 -252561,COc1cccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.14432007,20447 -252565,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CC2CCC1C2,0,0.069227494,23880 -252576,CSCc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12,0,0.16161737,19232 -252577,CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCOCC1,0,0.101576455,22870 -252580,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.20366885,16040 -252586,CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n[nH]c1=O,0,0.14421539,20452 -252595,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.0870795,23432 -252602,Cc1nnc(SC(C)C(=O)Nc2ccc3ccccc3c2)n1C,0,0.1885545,17205 -252609,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.21703303,15026 -252613,Cc1ccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.061119746,24003 -252632,O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.077075645,23717 -252641,Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc2ncsc2c1,0,0.1382658,20889 -252653,O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc2c(c1)OCO2,0,0.75411344,469 -252680,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)CC2)cc1,0,0.25022689,12715 -252693,Cc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1C,0,0.13761868,20936 -252726,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCC1CCCO1,0,0.24806719,12885 -252749,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C,0,0.1301261,21408 -252751,CCCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.2935771,10065 -252761,COc1ccc(CC(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.1395963,20799 -252762,Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.09155834,23275 -252765,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.18816283,17226 -252783,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.26015574,12072 -252791,CCOc1ccc(NC(=O)CN(C)C(=O)CCC2CCCCC2)cc1OCC,0,0.19804074,16465 -252805,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccc(Cl)cc12,0,0.44373012,4441 -252806,COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1cccs1,0,0.44649297,4364 -252874,CC12CCC(=O)N1C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)CS2,0,0.087005384,23434 -252885,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccccc1C#N,0,0.14087406,20717 -252900,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c1C,0,0.3079558,9297 -252903,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.09192261,23261 -252908,CC1CCCCC1NC(=O)c1ccco1,0,0.23040871,14118 -252928,Nc1c(N(Cc2ccco2)C(=O)c2ccc(Br)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.24139318,13346 -252954,COc1ccccc1NC(=O)CON=C(N)CC(=O)NC1CCCCC1,0,0.1588715,19436 -252961,CC(C(=O)OCC(=O)N(C)C1(C#N)CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.1402016,20754 -252964,Cc1nc(C)c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1,0,0.16995221,18601 -252984,C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.16907895,18676 -252985,CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.3475243,7520 -252991,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.093785465,23189 -253000,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)[nH]c1=O,0,0.09895808,22977 -253001,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.1419537,20611 -253016,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccco1,0,0.13444948,21161 -253018,Cc1sc2nc(CSCC(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C,0,0.14595063,20326 -253021,COc1cccc(C(=O)COC(=O)COc2c(C)cc(C)cc2C)c1,0,0.2579159,12209 -253023,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSC(=S)N1CCCC1,0,0.18543185,17421 -253026,CC(C)CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10287539,22817 -253031,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.17884922,17915 -253058,O=C(COC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1,0,0.19306934,16842 -253061,Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1,0,0.123027764,21838 -253088,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.20607752,15833 -253100,COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.28354275,10595 -253110,COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1,0,0.13490966,21122 -253116,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C(=O)C12CCCCC2,0,0.11266074,22384 -253135,CCN(C(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27556401,11093 -253147,Cc1ccsc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.17176421,18454 -253161,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1,0,0.21315148,15277 -253183,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccco1)N1CCCC1,0,0.13772109,20932 -253196,O=C(CNC(=O)c1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1,0,0.14952527,20101 -253244,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(F)cc1,0,0.28071973,10786 -253253,CC1CC(C)CN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.1450334,20398 -253286,CCC(C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.18015938,17836 -253293,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)NC1C,0,0.25646886,12296 -253296,O=C(CNC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(F)c(F)c1,0,0.08367629,23536 -253310,Cc1nn(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1[N+](=O)[O-],0,0.20358352,16047 -253314,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.16828573,18732 -253315,Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.110353455,22480 -253329,O=C(COc1ccc(Br)cc1)Nc1nnc(C2CC2)s1,0,0.14082602,20718 -253342,Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.13486652,21126 -253347,O=C(COC(=O)c1ccccc1O)Nc1cccc2ccccc12,0,0.30525798,9442 -253350,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCCc3ccccc32)O1,0,0.20581464,15856 -253374,C[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.55789214,2287 -253397,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCC(C)C)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.2823597,10683 -253400,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.35485926,7243 -253417,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.26721662,11608 -253448,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.23202243,14002 -253469,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.18541086,17423 -253471,O=C(Nc1ccc(C(=O)N2CCCC(CO)C2)cc1)c1ccc(Br)o1,0,0.16779113,18764 -253473,Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.5395926,2547 -253474,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)c1ccc(F)cc1,0,0.36939192,6700 -253493,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1,1,0.8513726,149 -253527,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.14585257,20333 -253528,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.089295894,23356 -253532,CCOC(=O)c1c(C)[nH]c(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)c1C,0,0.38139555,6278 -253539,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc(Cl)cc4)C3=O)CC2)c(C)c1,0,0.14735882,20234 -253552,O=C(COc1ccccc1F)NNC(=O)Cn1c(=O)cnc2ccccc21,0,0.13833526,20885 -253562,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.3379868,7922 -253567,O=C(CSc1nnc(-c2ccccc2F)o1)NC(=O)Cc1ccccc1,0,0.09634252,23078 -253579,Cn1nc(C(=O)NNC(=O)CCOc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O,0,0.19893354,16390 -253607,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccccc12,0,0.41018397,5389 -253611,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(C)c1,0,0.1452017,20384 -253631,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2122576,15342 -253648,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.095778815,23103 -253662,CC(=O)N1CCN(C(=O)CNC(=O)c2cccs2)CC1,0,0.08052162,23610 -253670,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.13603109,21046 -253677,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.15012972,20043 -253678,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cnc(C)cn1,0,0.20310412,16089 -253685,CCC[C@@H]1Cc2ccccc2N1C(C)=O,0,0.27678603,11022 -253689,C=CCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1,0,0.40166208,5650 -253697,CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12,0,0.19073348,17021 -253702,CC[C@]1(c2ccccc2C)ON(c2ccccc2C(F)(F)F)C1=O,0,0.4909898,3400 -253704,O=C1N(c2ccccc2C(F)(F)F)O[C@@]1(c1ccccc1)C1CCCC1,0,0.48829442,3452 -253714,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)c2ccccc2)c1,0,0.36035892,7034 -253735,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(OC)cc2)=NO1,0,0.5468348,2445 -253768,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC(=O)N4C,0,0.16885681,18693 -253770,C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@]1(O)C3,0,0.19869737,16404 -253819,Cc1cc(Nc2ccc(Br)c(C)c2)n2nc(C)nc2n1,0,0.29819903,9817 -253851,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.35232344,7338 -253873,COc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.33390754,8108 -253910,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc(O)cc2)on1,0,0.6045849,1686 -253950,CCOc1ccc(C2CC(c3ccc(OC)cc3)n3ncnc3N2)cc1,0,0.2715408,11333 -253958,COc1ccccc1-c1c(C)nn2c(N3CCCCCC3)cc(C)nc12,0,0.61786234,1525 -253959,CCOC(=O)CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1,0,0.25184453,12586 -253960,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2OC)cc1,0,0.464055,3961 -253971,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1,0,0.09732436,23034 -253988,CSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.7904758,321 -253991,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1,0,0.34498662,7630 -254038,COCCNC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.10586812,22692 -254046,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C,0,0.27335137,11227 -254049,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccc(F)c3)CC2)cc1,0,0.15469204,19710 -254053,Cc1cc(Nc2ccc(F)cc2F)n2ncnc2n1,0,0.30097318,9676 -254056,CN1C(=O)C2ON(c3ccccc3)C(c3cccs3)C2C1=O,0,0.120364025,21980 -254063,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccccc2OC)C3C1=O,0,0.095097564,23130 -254069,COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.30032653,9703 -254099,CCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1,0,0.15961172,19370 -254119,CCC1CCCCN1C(=O)CSc1nnc(-c2cccc(Cl)c2)o1,0,0.12682635,21604 -254134,Cc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.247328,12935 -254144,COc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.23027664,14125 -254153,CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.21877076,14920 -254158,CCOC(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.11894278,22057 -254169,CCOc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1OC,0,0.36160624,6989 -254180,Cc1cc(Nc2ccccc2F)n2ncnc2n1,0,0.24901828,12817 -254237,CCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC,0,0.4092225,5414 -254240,O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(C(=O)O)cc1,0,0.20092723,16241 -254245,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c1,0,0.4068014,5502 -254246,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccccc1,0,0.15962747,19367 -254257,CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1,0,0.34155118,7764 -254271,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.21179406,15370 -254278,Nc1cccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)c1,0,0.60817575,1636 -254297,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1,0,0.099263474,22971 -254304,CC1CCCC(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)C1C,0,0.31748602,8864 -254309,COc1ccc(CN2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1,0,0.08633235,23465 -254313,Cc1[nH]nc2c1C(c1cccnc1)N(c1ccc(Br)cc1)C2=O,0,0.34538832,7610 -254322,CCOc1ccccc1NC(=O)c1cccc2c1C(=O)N(CCOC)C2,0,0.4000119,5701 -254324,CCOc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC,0,0.10783069,22600 -254358,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.18553011,17413 -254368,Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2,0,0.17165923,18466 -254376,CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2,0,0.53474116,2623 -254387,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(Cl)s3)o2)C1,0,0.07594323,23740 -254388,O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCOCC1,0,0.33982876,7836 -254389,CCOc1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC,0,0.32002914,8736 -254399,CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.32623345,8416 -254407,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccccc1,0,0.16171761,19223 -254427,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cn1)C2=O,0,0.16133945,19255 -254439,CC(=O)N1CCc2cc(C(=O)CN3CCC(C)CC3)ccc21,0,0.1380953,20901 -254451,Cc1cccc(CN2CCN(CC(=O)NCc3ccc(F)cc3)C2=O)c1,0,0.18035476,17814 -254466,CCc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.24215524,13296 -254471,COCCNC(=O)CS(=O)Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.11158865,22431 -254493,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1,0,0.17211062,18419 -254498,CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC,0,0.14610782,20321 -254508,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(F)cc2)C3C1=O,0,0.061756838,23995 -254524,COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2,0,0.4565234,4125 -254525,COc1cc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc(OC)c1OC,0,0.59385383,1822 -254531,Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2,0,0.24920022,12797 -254541,Cc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21,0,0.26711914,11615 -254549,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(CC(=O)O)cc2)n1,0,0.5660953,2170 -254557,CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21,0,0.41087806,5368 -254621,Cc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.18489937,17458 -254642,Cc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.06313872,23984 -254670,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.17879024,17919 -254674,COC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.13016878,21404 -254678,O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCCC1=O,0,0.08322643,23552 -254682,CN(C)C(=O)Oc1ccc(-c2nnco2)cc1,0,0.15741612,19538 -254714,COc1ccc(N2Cc3ccccc3C2)cc1Cl,0,0.4646627,3951 -254748,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.28520116,10495 -254749,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1=O)O2,0,0.115018845,22254 -254775,Cc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21,0,0.36193857,6969 -254779,CCc1ccc(N2CC34C=CC(O3)C(C(=O)OC(C)C)C4C2=O)cc1,0,0.109594114,22514 -254784,C=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.24892041,12822 -254792,O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl,0,0.14122821,20685 -254794,CCc1nc(N)c(C#N)c(-c2ccco2)c1C,0,0.35320354,7301 -254809,COc1ccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1,0,0.15425722,19747 -254818,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1,0,0.094313025,23169 -254824,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1C)O2,0,0.13653243,21011 -254829,CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.24917263,12801 -254836,CCOCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.5845083,1928 -254865,CCc1ccccc1NC(=O)c1cc2sccc2n1C,0,0.44064164,4523 -254901,CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.32990015,8257 -254912,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1,0,0.21241479,15332 -254945,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.17761236,18010 -254948,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)CC1,0,0.11836245,22086 -254982,Cc1cccc(NC(=O)c2ccccc2Br)n1,0,0.39807534,5752 -254986,COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.28574222,10462 -254990,CCn1ncc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c1C,0,0.70908934,737 -254997,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21,0,0.5687469,2138 -255016,Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.38409695,6192 -255022,Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N,0,0.24534383,13076 -255025,CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.38859436,6048 -255039,CC(C)COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.11788984,22111 -255042,O=C(C1CC1)N1CCN=C1SCc1cccc(F)c1,0,0.1539795,19768 -255061,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1,0,0.53345555,2649 -255079,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1cccc(Cl)c1,0,0.31487978,8995 -255080,O=C(Nc1ncc(Br)s1)C(Cc1ccccc1)n1cccc1,0,0.19570024,16643 -255120,CCCCN(C)CCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.07752539,23700 -255124,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.13636076,21028 -255151,CC(C)CCN(C)C1CCN(C(=O)Nc2c(F)cccc2F)CC1,0,0.20159295,16191 -255155,COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1,0,0.32407385,8536 -255165,COc1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)c(OC)c1,0,0.31961557,8753 -255170,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.17315793,18339 -255172,COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1,0,0.20862293,15618 -255208,CC(C)Cc1cc(C(=O)NCc2cccs2)no1,0,0.17376873,18283 -255225,CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.1338679,21204 -255245,Cc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.2961857,9918 -255266,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2)cc1,0,0.20339313,16061 -255278,CCOCCCNC(=O)CN1C(=O)CSc2ccccc21,0,0.061767917,23994 -255279,CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1,0,0.1579685,19504 -255281,CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.21782853,14971 -255314,CCOc1cc(C#N)c(NC(=O)c2ccnn2C)cc1OCC,0,0.43919498,4561 -255348,COc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.28862768,10324 -255368,N#Cc1nc(COc2ccccc2F)oc1NCc1ccc(F)cc1,0,0.5720591,2091 -255385,O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(F)cc1,0,0.2515011,12617 -255392,Cc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1Cl,0,0.19951016,16349 -255399,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCc1ccccc1,0,0.1024758,22829 -255410,COc1ccc(CC(=O)Nc2nccs2)cc1OC,0,0.33345437,8123 -255422,O=C(CC1Oc2ccccc2NC1=O)NCCc1ccccc1,0,0.13788486,20916 -255423,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)o1,0,0.110661134,22466 -255447,CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.33947736,7850 -255463,Cc1cc(C)n2c(SCC#N)nnc2n1,0,0.1653431,18950 -255467,Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O,0,0.1669723,18827 -255478,CCC(C)NC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,0,0.1093896,22529 -255515,CC(C)CCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.27216384,11303 -255565,CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.225661,14443 -255568,CCC(=O)N1CCN=C1SCc1ccccc1,0,0.20032577,16283 -255576,COc1ccc(-c2noc(CN3CCC(Cc4ccccc4)CC3)n2)cc1,0,0.06550141,23949 -255639,COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1cnc(C)c1,1,0.3947267,5848 -255656,CCOC(=O)CCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C,0,0.33839607,7904 -255663,COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,0,0.07862382,23665 -255681,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1,0,0.14003228,20764 -255684,CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20593554,15847 -255686,COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(OC)c1OC,0,0.5329435,2661 -255704,COc1ccc(NC(=O)N2CCC(c3ccccc3)C2)c(OC)c1,0,0.25802597,12204 -255709,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1,0,0.24479964,13124 -255729,O=S(=O)(c1ccc(Br)cc1)N1CCn2c(nc3ccccc32)C1,0,0.33897018,7874 -255753,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.2359284,13735 -255763,COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.2512001,12642 -255774,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1,0,0.20637874,15810 -255814,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)cc1,0,0.2902113,10244 -255820,COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl,0,0.27870315,10893 -255844,CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.3770579,6404 -255845,CCCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.07633591,23730 -255859,O=C(CSc1nnc2ccccn12)c1ccccc1,0,0.19708385,16551 -255870,Cc1cc(C)n2nc(SCC(=O)c3ccccc3)nc2n1,0,0.29289937,10101 -255873,CSC1=NCCN1C(=O)COc1ccccc1,0,0.14781417,20213 -255882,CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.2341174,13869 -255887,CCCN1C(=O)c2cc(C(=O)O)ccc2C1O,0,0.14143121,20663 -255897,CCOC(=O)C1CCCN(c2c(NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)C1,0,0.32456866,8507 -255906,CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,0,0.17876086,17921 -255907,Cc1noc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1Cl,0,0.1722667,18408 -255917,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)cc1,0,0.11626648,22197 -255919,COc1cccc(C2CC(c3ccc(C)cc3)n3ncnc3N2)c1,0,0.2616166,11987 -255930,CC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1,0,0.3306459,8231 -255935,COCCCN1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.10686091,22645 -255939,CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.30934834,9232 -255942,NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1,0,0.13783732,20920 -255968,CCOC(=O)CCc1c(C)n(CC)c2ncnn2c1=O,0,0.07539934,23748 -255988,Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(=O)O)cc1,0,0.13934273,20813 -255990,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCOCC3)sc21,0,0.46495715,3940 -255992,CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1,0,0.21041174,15466 -256048,CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.18684253,17326 -256074,N#CCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.39641246,5792 -256079,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)cc1,0,0.14357263,20505 -256088,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(F)cc1,0,0.115988456,22213 -256100,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1,0,0.29253802,10114 -256123,COc1ccccc1CNC(=O)CS(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.25447306,12424 -256167,CCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.088200875,23387 -256184,Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2O)n1,0,0.41172627,5335 -256194,CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCO3)no1,0,0.27431345,11167 -256251,CC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1C)c1ccccc1,0,0.2560843,12331 -256310,CCc1ccc(Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1,0,0.35058865,7395 -256314,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.1035593,22791 -256319,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,0,0.27764228,10961 -256390,CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)cc(C)nc12,0,0.454353,4174 -256417,CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.24643964,12998 -256432,CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C,0,0.20127738,16217 -256438,Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.19625549,16609 -256447,CC1CCCN(C(=O)C(Cc2ccccc2)n2cccc2)C1,0,0.17839396,17949 -256457,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)c1,0,0.4429247,4456 -256460,CCc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.2566247,12284 -256526,CCc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1,0,0.4214349,5038 -256530,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1,0,0.25612253,12327 -256550,CCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.1208183,21952 -256566,COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1,0,0.09088094,23300 -256588,CSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.22041535,14793 -256591,CC(C)(C)Nc1nc(C(N)=O)nc(N2CCOCC2)n1,0,0.25952637,12128 -256596,COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl,0,0.27019352,11406 -256613,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.39583954,5815 -256628,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccc2c(c1)OCCO2,0,0.43677476,4621 -256636,OC(COc1ccc2ccccc2c1)CN1CCN(c2ccc(F)cc2)CC1,0,0.28816128,10349 -256641,COc1cccc(OC)c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21,1,0.60549414,1671 -256647,O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1,0,0.27398312,11191 -256657,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.336171,8004 -256659,CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N,0,0.12564361,21677 -256663,O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1,0,0.44636542,4369 -256675,O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.19222909,16912 -256700,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1OC,0,0.09529241,23123 -256701,CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12,0,0.31372824,9046 -256709,COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)c(OC)c1,0,0.07898494,23657 -256721,COc1ccc(CCNc2oc(-c3ccc(C)cc3)nc2C#N)cc1OC,0,0.39127296,5966 -256729,CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12,0,0.37190145,6612 -256749,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.1462908,20304 -256751,O=C(c1ccco1)N1CCN(c2ncccn2)CC1,0,0.16141538,19245 -256754,CCCc1cc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)no1,0,0.3420361,7744 -256755,COc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.24749233,12923 -256765,Cc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.08712824,23428 -256774,CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.37145695,6632 -256790,Cc1c(C(=O)OC2CCCC2C)[nH]c2c1C(=O)CCC2,0,0.24976616,12750 -256805,Cc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1,0,0.22681919,14364 -256825,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)cc1,0,0.110745214,22461 -256843,COc1cccc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1,0,0.20757547,15708 -256866,O=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.57743275,2025 -256885,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(C)cc2)C3C1=O,0,0.07486872,23763 -256923,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)s1,0,0.1498727,20072 -256927,Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1,0,0.2760679,11060 -256929,CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c2ccccc21,0,0.34229246,7739 -256930,CCc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1,0,0.4142778,5260 -257013,COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)c1,0,0.26802397,11556 -257026,CC(c1ccc(Br)cc1)N1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.10956364,22517 -257040,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br,0,0.2135285,15257 -257048,Cc1ccc(-c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)c3ccccc23)cc1,0,0.11816356,22093 -257050,O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1,0,0.38745505,6094 -257057,COc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1OC,0,0.2558672,12347 -257075,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1,0,0.13275062,21272 -257100,CC(C)OC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.07759189,23696 -257115,CSC1=NCCN1C(=O)c1ccc(Br)o1,0,0.109474726,22520 -257125,CCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.33597574,8010 -257138,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.15270726,19866 -257148,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCC3CCCO3)ccc21,0,0.13604994,21045 -257160,CCC(CC)c1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.39369252,5892 -257205,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncccn3)cc2)c1C,0,0.2286271,14238 -257219,O=C(O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.11218261,22399 -257220,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.16594276,18896 -257237,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1C(=O)O,0,0.21691047,15035 -257239,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1,0,0.21525195,15143 -257240,Cc1ccccc1OCc1nnc2n1CC(C)S2,0,0.13889068,20848 -257244,CCN(c1ccccc1)c1cc(C)nc2ncnn12,0,0.238078,13581 -257246,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Br)cc3)no2)cc1,0,0.23156539,14036 -257261,COC(=O)c1sc2ccccc2c1N,0,0.35304716,7312 -257268,CCOc1cc(-c2cc(N)n[nH]2)cc(OCC)c1OCC,0,0.4697537,3823 -257273,Cc1ccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)cc1,0,0.19952597,16348 -257290,COc1cc2c(c(OC)c1)C(c1ccncc1)CC(=O)N2,0,0.39715764,5771 -257333,COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.29997417,9718 -257337,CCOC(=O)Cn1c(C(C)=O)nc2ccccc21,0,0.21643284,15061 -257359,CC(C)N(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1,0,0.18726504,17291 -257408,CCOc1ccc(C2C(C(=O)NC)=C(C)Nc3nc4ccccc4n32)cc1OC,0,0.42497367,4931 -257419,COC(=O)c1c(C)nn(-c2ccccc2)c1N,0,0.30623356,9391 -257438,COc1ccc(C(=O)Nc2nncs2)c(OC)c1,0,0.30372906,9512 -257440,Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,0,0.21889481,14911 -257491,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1,0,0.27375874,11201 -257507,CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2cc(Br)ccc21,1,0.22040361,14796 -257513,CC(=O)COC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.03626121,24125 -257538,O=C(c1ccccc1Cl)N1CCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)CC1,0,0.1276689,21548 -257553,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1,0,0.1068676,22643 -257560,COc1ccccc1C1N(c2cc(Cl)ccc2OC)C(=O)C2CCCN21,0,0.49095154,3403 -257574,O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.27516508,11115 -257587,COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1,0,0.40856725,5437 -257630,O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.1404358,20740 -257632,CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.14059417,20736 -257637,CCC(CC)C(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.19961394,16341 -257647,Cc1cccc(-n2ncc3c(N4CC(C)CC(C)C4)ncnc32)c1,0,0.4452311,4403 -257713,COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc1,0,0.51670617,2910 -257719,CC(C)CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22684166,14362 -257720,COc1ccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)cc1,0,0.43593794,4639 -257729,CCCCn1c(CCCNC(=O)CC)nc2ccccc21,0,0.16221093,19174 -257742,CCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20255676,16132 -257749,CCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)OC,0,0.15859362,19453 -257772,CCn1c(CNC(=O)COC)nc2ccccc21,0,0.17527081,18163 -257776,Cc1ccccc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O,0,0.25153342,12613 -257790,CCOCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18371631,17530 -257815,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,0,0.13653848,21010 -257816,COc1ccc(C)c2sc(=NC(=O)C(C)C)n(C)c12,0,0.35584274,7207 -257818,COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1,0,0.4462046,4373 -257826,O=C(NCc1cn2ccccc2n1)c1ccc(Br)o1,0,0.12247439,21878 -257841,COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2,0,0.20915096,15578 -257843,C=CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.4222598,5012 -257844,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1,0,0.2102303,15487 -257848,Cc1ccc2cc(CCNC(=O)C(C)(C)C)c(=O)[nH]c2c1,0,0.22672945,14369 -257852,COc1ccc(Cl)cc1N1CC(c2nc3ccccc3[nH]2)CC1=O,0,0.5381222,2570 -257858,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12,1,0.45969802,4062 -257863,COC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,0,0.24221486,13289 -257865,O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.13090977,21365 -257888,COc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.30571452,9417 -257889,Cc1c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C,0,0.109618396,22511 -257895,Cc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,0,0.3367911,7978 -257915,C=CCNC(=O)c1cnc2n(c1=O)CCS2,0,0.11669399,22173 -257937,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0,0.13778284,20924 -257951,CC1CCCN(C(c2ccccc2)c2sc3ncnn3c2O)C1,0,0.27070662,11370 -257979,CC1CN(C(c2ccco2)c2sc3ncnn3c2O)CC(C)O1,0,0.21062422,15449 -258007,CCC(=O)NCc1nc2ccccc2n1CC,0,0.2044608,15972 -258019,CCOC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.28244087,10675 -258027,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.18017462,17834 -258032,CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1,1,0.712748,717 -258033,CCC(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.19241661,16900 -258034,C=CCn1c(SCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.23146954,14043 -258070,O=C1CCCN1CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.38752335,6091 -258072,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.15876,19443 -258077,C=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1,0,0.370921,6652 -258080,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F,0,0.22345698,14592 -258092,CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.30970126,9209 -258100,Cc1nc2sc(C(c3ccccc3)N3CCN(C)CC3)c(O)n2n1,0,0.38938385,6028 -258108,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,0,0.30846238,9272 -258117,Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.2798919,10833 -258135,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.30680245,9357 -258139,Cn1c(NC(=O)c2ccccc2Br)cc(=O)n(C)c1=O,0,0.14476062,20424 -258140,COc1ccc(OC)c2c1sc(=NC(=O)c1ccco1)n2C,0,0.48420468,3535 -258153,CCCC(=O)Nc1nc2ccc(OC)cc2s1,0,0.39334163,5900 -258163,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1C,0,0.36064398,7024 -258174,CCOC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.44052202,4526 -258179,CC(NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.2975659,9854 -258186,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.173505,18311 -258207,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc2ccccc12,0,0.15837826,19473 -258210,Cc1ccc2cc(CCNC(=O)C3CCCC3)c(=O)[nH]c2c1,0,0.16468506,18990 -258218,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,0,0.16146804,19242 -258228,O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.05362485,24074 -258234,CC(C)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2369308,13665 -258254,Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1,0,0.25111398,12648 -258257,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1,0,0.15940048,19387 -258264,CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,0,0.40294814,5615 -258269,Cc1cccc(-n2ncc3c(N(C)Cc4ccccc4)ncnc32)c1,0,0.62112856,1486 -258270,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.336391,7999 -258287,Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)c(C)c1,0,0.415009,5234 -258291,COc1ccccc1CCNS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.20765312,15699 -258298,Cc1[nH]c2ccccc2c1SCC(=O)N1CCOCC1,0,0.12349451,21813 -258299,COC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1,0,0.17228968,18406 -258301,CCCSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.17298186,18356 -258306,CCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1,0,0.04831617,24099 -258311,COc1ccc(C(=O)NCc2cn3c(C)csc3n2)cc1OC,0,0.21170151,15376 -258337,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1C,0,0.1141471,22305 -258341,Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)no1,0,0.2667243,11647 -258353,COc1cccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)c1,0,0.21124506,15407 -258379,O=C(Nc1nnc(-c2ccccc2)o1)c1nc2ccccc2s1,0,0.40884623,5428 -258382,COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.19283007,16867 -258392,CCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.20397888,16016 -258395,COc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC,0,0.40644813,5510 -258403,CCOCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18735166,17284 -258445,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)o1,0,0.31136566,9130 -258448,O=C(NCCc1csc(-c2ccccc2)n1)c1cccs1,0,0.33530155,8036 -258460,COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)=O)C2,0,0.29943788,9751 -258464,CCOc1ccc(C2CC(=O)NC(SC)=C2C#N)cc1,0,0.4008609,5679 -258477,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.16088524,19288 -258510,Cc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)c(C)c1,0,0.31700104,8881 -258516,CCCC(=O)Nc1nc2ccc(OCC)cc2s1,0,0.40578488,5528 -258535,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.1683582,18722 -258557,COc1cccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)c1,0,0.39539662,5829 -258559,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.16671042,18848 -258573,COc1cccc(-n2c(SCC(N)=O)nnc2-c2c[nH]c3ccccc23)c1,0,0.14480393,20421 -258582,COc1cc(C(=O)NCc2cn3ccsc3n2)cc(OC)c1OC,0,0.32141635,8668 -258598,CC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.2756553,11085 -258625,COCC(=O)NCCc1nc2ccccc2[nH]1,0,0.17965193,17859 -258636,Cc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1C,0,0.23779848,13600 -258644,COc1ccc2cc(CCNC(=O)C(C)(C)C)c(=O)[nH]c2c1,0,0.22843185,14260 -258649,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2F)n(C)c1=O,0,0.100502685,22914 -258655,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.23155542,14038 -258656,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1,0,0.12894939,21477 -258672,Cc1[nH]c2ccccc2c1SCCN,0,0.230027,14138 -258696,NC(=O)c1ccsc1NC(=O)c1ccco1,0,0.13066041,21379 -258706,Cc1ccc(S(=O)(=O)NCc2nc3ccccc3[nH]2)cc1,0,0.4382047,4589 -258720,COc1ccc(CCNC(=O)c2cnc3scc(C)n3c2=O)cc1OC,0,0.31011355,9189 -258723,O=C(c1cnc2sccn2c1=O)N1CCCc2ccccc21,0,0.42649972,4889 -258724,CCN1CCN(CC(=O)Nc2ccc(C)cc2C)C(=O)C1=O,0,0.12713234,21581 -258726,CCC(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)=O)C2,0,0.2577467,12215 -258752,CCOC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11213033,22401 -258762,COc1ccc(N)cc1C#N,0,0.35148293,7364 -258776,CC(=O)Nc1nc(CC(=O)c2ccccc2)cs1,0,0.23902039,13514 -258811,Cc1ccnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.1788925,17910 -258823,COc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)c(OC)c1,0,0.60662377,1656 -258834,Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1,0,0.33294407,8138 -258841,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CCCCC4)cnc32)cc1C,0,0.2807334,10784 -258849,Cc1nc2sc(C(c3cccs3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.21024418,15484 -258881,CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1,0,0.25293502,12518 -258882,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,0,0.23798129,13588 -258892,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.23782815,13596 -258909,O=C(NCCc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2,0,0.15246326,19882 -258919,C=CCSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.27835476,10912 -258928,CCCCn1c(CNC(=O)CCC)nc2ccccc21,0,0.21606402,15091 -258951,Cc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1C,0,0.21860057,14931 -258964,Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1,0,0.5181983,2889 -258989,CCCCC(NC(C)=O)c1nc2ccccc2[nH]1,0,0.21719982,15012 -258990,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.14721356,20241 -259017,Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(C)CC2)cc1,0,0.17415594,18249 -259020,CC(C)n1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2578818,12210 -259036,CCCn1c(C(C)NC(=O)c2ccccc2)nc2ccccc21,0,0.37565878,6448 -259038,CCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1,0,0.2116039,15383 -259064,COc1ccc(-n2ncc3c(N4CCN(c5cccc(C)c5C)CC4)ncnc32)cc1,0,0.4475396,4340 -259069,C=CCn1c(SCC(=C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.24223539,13288 -259099,COc1cccc(-c2csc(NC(=O)C3CC3)n2)c1,0,0.27934852,10867 -259118,COc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.37498292,6473 -259119,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.2681761,11542 -259121,CCc1ccc(N(CC)c2ncnc3nc[nH]c23)cc1,0,0.46388003,3970 -259125,COCCn1c(SCC(N)=O)nnc1-c1c[nH]c2ccccc12,0,0.100653425,22907 -259131,Cc1ccc(-n2c(=O)cc(N3CCN(C(=O)c4ccco4)CC3)[nH]c2=O)cc1,0,0.2594827,12131 -259152,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.3054745,9431 -259153,Cc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.14584027,20335 -259168,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1,0,0.13003606,21412 -259199,Cc1c(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c(=O)n1C,0,0.16254033,19146 -259206,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.22766548,14309 -259207,CCOC(=O)N1CCN(C(c2ccc(C)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.45884746,4083 -259212,CCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14991638,20067 -259214,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1,0,0.12746793,21562 -259219,CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1,0,0.12574752,21668 -259221,Cc1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.26615447,11689 -259223,CCn1c(SC(C)C(=O)OC)nnc1-c1c[nH]c2ccccc12,0,0.17493266,18187 -259236,Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1,0,0.16753483,18783 -259249,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.175093,18175 -259251,COc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)SCC2,0,0.10404636,22769 -259264,COc1ccc(-c2nc(CNS(=O)(=O)c3cc(OC)ccc3OC)cs2)cc1,0,0.51971847,2874 -259275,O=c1cc(N2CCOCC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.2369267,13666 -259276,Cc1cccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1,0,0.10942686,22527 -259283,COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)C3)cc1,0,0.25555864,12361 -259296,CCCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1,0,0.5483731,2426 -259310,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCOCC1,0,0.09518862,23129 -259315,Cc1cccc(-n2ncc3c(N(CCO)CCO)ncnc32)c1,0,0.5341086,2633 -259323,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2)CC1,0,0.17148502,18485 -259335,CCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.4722111,3771 -259344,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1,0,0.2697442,11439 -259351,COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1OC,0,0.30685216,9354 -259358,COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1,0,0.24553227,13065 -259376,CCCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0,0.30499586,9452 -259391,NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1,0,0.5114957,3011 -259399,COCCn1c(SCC(N)=O)nc2c(c1=O)SC(C)C2,0,0.07886445,23661 -259407,Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccccc3)cn12,0,0.4639644,3964 -259409,COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)cc1,0,0.3242206,8528 -259443,CCC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.15815817,19491 -259473,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2,0,0.22318089,14607 -259484,COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1c[nH]c2ccccc12,0,0.18710259,17303 -259523,CCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.31039864,9170 -259546,O=C(Nc1ncc(Cc2ccccc2)s1)C1CCCO1,0,0.26277766,11911 -259550,Cc1nc2sc(C(c3cccs3)N3CCOCC3)c(O)n2n1,0,0.32890993,8301 -259551,CCOC(=O)c1sc(NC(=O)C2CC2)nc1C,0,0.16633365,18869 -259556,Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.27040955,11390 -259558,Cc1nc2sc(C(c3cccs3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1,0,0.4984552,3265 -259583,CCOC(=O)C(C(=O)Nc1cccc(C)n1)C1CCCCC1,0,0.15363784,19792 -259594,CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.5498089,2406 -259606,O=C(/C=N\O)NCCCNCc1ccccc1,0,0.43614334,4631 -259623,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCC2)c1,0,0.27011353,11409 -259654,Cc1nn(-c2ccccc2)c(C)c1/C=N/O,0,0.47581473,3703 -259678,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.090861745,23301 -259712,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.17199242,18434 -259715,CCOc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,0,0.34504065,7628 -259769,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,0,0.22588108,14421 -259786,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCN3CCOCC3)c2c1,0,0.20278965,16115 -259806,CCOC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.38514262,6163 -259837,CCCCNC(=O)c1nc2ncc(Br)cn2n1,0,0.28974622,10264 -259860,CC(C)c1ncc(C(O)c2cccc3ccccc23)n1C,0,0.630846,1374 -259880,COc1ccc(O)c(C=Nc2cc(C)on2)c1,0,0.5441652,2489 -259891,Cc1ccc(S(=O)(=O)NC(=NCC(=O)O)c2ccccc2)cc1,0,0.19840814,16434 -259894,CCCCSCc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC,0,0.15524213,19679 -259902,O=C(NCCc1ccncc1)C(F)(F)F,0,0.23781003,13598 -259919,COc1ccc(CNC(=O)CSc2nnnn2-c2ccccc2)cc1,0,0.2566334,12282 -259943,O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccccc2)CC1,0,0.18074523,17788 -259965,Cc1c(NC(=O)CSc2nc3ccccc3n2C)c(=O)n(-c2ccccc2)n1C,0,0.17434368,18235 -259974,CCOc1ccc(C(=O)NCc2ccncc2)cc1OCC,0,0.1948183,16708 -259982,C(=N/n1cnnc1)\c1cn(Cc2ccccc2)c2ccccc12,0,0.5129215,2981 -259983,CNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.46409926,3959 -260006,COc1ccc(NC(=O)CSc2nnc(N)s2)cc1,0,0.14632903,20302 -260031,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15635769,19596 -260057,COC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OC)C(=O)OC,0,0.24578412,13048 -260064,c1cn(-c2ncnc3sc4c(c23)CCCC4)cn1,0,0.45821,4094 -260085,COc1cccc(N2CCN(Cc3cccnc3)CC2)c1,0,0.22058931,14777 -260096,CCOC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1,0,0.2491476,12804 -260100,O=C(CSc1ncccn1)NCc1ccccc1,0,0.19423741,16752 -260102,CCOC(=O)c1nnn(-c2nonc2N)c1CN(CC)CC,0,0.18969277,17096 -260104,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC,0,0.37681335,6413 -260115,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O,0,0.25931188,12137 -260131,Cc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.50215507,3204 -260133,CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.17396975,18266 -260158,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.40406013,5583 -260175,C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1,0,0.28067598,10788 -260186,CCOc1cccc(NC(=O)Cc2cccs2)c1,0,0.2636151,11853 -260197,O=C(COc1ccc(Cl)cc1Cl)N1CCCCCC1,0,0.1225538,21875 -260200,CCC12CN3CCN(CC(C3)/C1=N\O)C2,0,0.3118962,9109 -260222,Clc1ccc(CSc2ncn[nH]2)cc1,0,0.16190971,19203 -260229,COC(=O)COc1ccc2occ(C(C)=O)c2c1,1,0.10173575,22858 -260231,COc1ccc(CSc2n[nH]c(C)n2)cc1Br,0,0.28612474,10444 -260235,CCOC(=O)C(C)c1nn(C)c(=O)c2ccccc12,0,0.31169176,9119 -260287,CCCC(C)C(=O)Nc1nnc(C)s1,0,0.21854194,14936 -260320,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1,0,0.32532957,8464 -260381,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(C(F)(F)F)c1,0,0.15791176,19507 -260386,Cn1c(/N=C/c2cccs2)nc2ccccc21,0,0.51601344,2921 -260407,O=C(c1cc(F)c(F)cc1Cl)N1CCOCC1,0,0.13430883,21175 -260428,COc1cc(NC(=O)Nc2ccccc2)c(C(=O)O)cc1OC,0,0.14832246,20178 -260443,O=C(CCSc1ccccc1)NC1CCCC1,0,0.21398632,15224 -260457,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11662525,22176 -260462,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1,0,0.44546777,4396 -260473,C=CCSc1nc(N)c2c(C)c(C)sc2n1,0,0.55514866,2319 -260475,CCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.3758625,6443 -260492,COc1ccccc1C(=O)n1nc(C)cc1C,0,0.28656393,10425 -260493,COc1ccccc1OCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.3014482,9649 -260517,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1,0,0.30023897,9706 -260533,COc1cc2c(cc1NC(C)=O)CCCC2,0,0.23416759,13866 -260537,Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1,0,0.09634871,23076 -260591,Nc1ccc(Nc2ccccc2)c(Cl)c1,0,0.38778317,6080 -260622,CCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1,0,0.30884007,9258 -260625,CCCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.23974249,13457 -260629,Cc1nnc(C)n1/N=C/c1cccs1,0,0.31037968,9172 -260633,COC(=O)Nc1sc(C)nc1-c1ccccc1,0,0.33451033,8086 -260642,CCCCC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.10037991,22924 -260660,CSC1=N/C(=C\c2ccc(C)o2)C(=O)S1,0,0.5989128,1749 -260670,Cc1oc2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,0,0.26342213,11865 -260692,COc1cc(OC)c(NC(=O)c2ccc(Br)o2)cc1Cl,0,0.30209473,9610 -260709,CC(=O)c1c(C(C)=O)c(C)n(Cc2ccccc2)c1C,0,0.30928722,9236 -260714,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,0,0.24191573,13316 -260717,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1,0,0.37220445,6596 -260719,CCc1c(C)n([O-])c2c([n+]1=O)CCCCC2,0,0.24090724,13379 -260744,COc1ccc(-n2c3c(cc(C(=O)N4CCN(CCO)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.17640002,18077 -260747,CN(C)/C=N/c1c(C#N)cnn1-c1ccccc1,0,0.29469237,10008 -260752,O=C1c2ccccc2-c2c1cccc2C(=O)N(CCO)CCO,0,0.3874204,6095 -260768,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCNCC1,0,0.28710508,10400 -260776,CC(=O)c1c(C)[nH]c(C)c1C(C)=O,0,0.28899208,10299 -260780,COc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O,0,0.22891895,14211 -260783,CCCCNc1ncnc2c1cnn2-c1ccccc1,1,0.39545712,5827 -260788,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c1,0,0.30312908,9557 -260800,O=C(CCN1CCN(CCO)CC1)Nc1ccc(F)c(F)c1,0,0.15601586,19622 -260806,Cc1cc(OCC(=O)NCCO)ccc1Cl,0,0.13444264,21163 -260816,COC(=O)C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,0,0.3154985,8958 -260838,CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.17275101,18373 -260852,CCCCSc1nc(CCC)cc(=O)[nH]1,0,0.07726943,23709 -260862,CCSc1n[nH]c(=O)[nH]c1=O,0,0.16594657,18895 -260864,CN(C)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.52805924,2738 -260879,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1,0,0.12478704,21728 -260885,O=C(O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.0973927,23032 -260887,CC(=O)/C(C(=N)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=C(\C)O,0,0.27248716,11285 -260890,Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1,0,0.32190585,8642 -260907,COC(=O)c1cccc(OC(N)=O)c1,0,0.21007136,15503 -260935,CC/C(CC(C)(C)c1ccccc1)=N\O,0,0.29417297,10035 -260951,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)cc1,0,0.24450113,13142 -260952,N#Cc1ccccc1Sc1ccccc1C(=O)N1CCOCC1,0,0.26946694,11453 -260971,COc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1,0,0.3006876,9684 -260976,CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCOCCO,0,0.49100935,3399 -260988,COCCOC(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl,0,0.27000052,11419 -260994,CN(C)/C=C1/C(=O)Nc2ccccc21,0,0.4946875,3327 -261036,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1,0,0.15756094,19531 -261056,Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)cc1,0,0.37218097,6597 -261064,CCCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21,0,0.5395038,2549 -261068,COc1ccc(Br)cc1CN1CCN(CCO)CC1,0,0.2566313,12283 -261074,Cc1ccc(-c2noc(-c3cccs3)n2)cc1,0,0.21211657,15350 -261075,Cc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)s1,0,0.14689274,20262 -261101,CC1(C)CC(=O)c2cnc(NC(=O)CCc3ccccc3)nc2C1,0,0.1307286,21375 -261113,CCCOc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1,0,0.37815282,6374 -261119,Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1,0,0.37549266,6454 -261125,COc1cccc(NC(=O)c2cccnc2)c1,0,0.24517323,13096 -261127,CCOC(=O)/C(C#N)=C1/C=CN(C)C(C)=N1,0,0.3100424,9191 -261137,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,0,0.30462822,9471 -261161,CCC(=O)c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.2617355,11978 -261175,CC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1=O,0,0.2043544,15983 -261216,CC(CNC(=O)c1ccc(Br)o1)NC(=O)c1ccc(Br)o1,0,0.15893717,19429 -261234,COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.25130647,12629 -261236,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1,0,0.3905525,5993 -261271,COc1ccccc1NC(C)=O,0,0.26022336,12067 -261275,CC(=O)OC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)c1ccccc1,0,0.64175963,1273 -261278,COc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC,0,0.38492984,6172 -261279,COc1cc(Br)cc(CN2CCN(C)CC2)c1O,0,0.32207513,8631 -261281,CN(C)c1ccc(CN(C)C2CCCCC2)cc1,0,0.28527796,10489 -261286,CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2,0,0.44195062,4494 -261318,C=CCOC(=O)CCP(=O)(CCC(=O)OCC=C)c1ccccc1,0,0.21013114,15497 -261324,O=c1[nH]cnc2c1sc(=S)n2-c1ccccc1,0,0.44970167,4290 -261340,CCCOc1ccc(CCN2CCC(=O)NC2=O)cc1C,0,0.22357716,14580 -261341,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl,0,0.1326205,21281 -261346,Cc1cc(C)c(C)c(OCC(=O)NCCN(C)C)c1,0,0.18880981,17186 -261402,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCc2ccccc21,0,0.4562398,4133 -261421,COc1cccc(OCC(=O)N2CCN(C)CC2)c1,0,0.12854034,21498 -261440,Cc1cccc(CN(C)CCc2ccccn2)c1,0,0.310763,9160 -261442,COc1ccc(C2CC3CC(c4ccccc4)N2O3)cc1,0,0.2762602,11053 -261443,CSC(=O)NC12CC3CC(CC(C)(C3)C1)C2,0,0.24891669,12823 -261465,COc1ccccc1C(=O)N1CCN(C(=O)c2ccncc2)CC1,0,0.23591492,13736 -261485,Cc1oc(/N=C/c2ccccc2O)c(C#N)c1C,0,0.74967796,494 -261516,Cc1nnc(SCC(=O)NCc2ccccc2)s1,0,0.16662736,18851 -261543,CCc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.21637751,15064 -261559,C=C(Br)Cn1c(CC(C)C)nc2ccccc21,0,0.2723727,11289 -261567,NC(=O)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl,0,0.24076647,13389 -261596,O=C1CC(N2CCN(C3CCc4ccccc4C3)CC2)C(=O)N1c1ccccc1,0,0.20692474,15763 -261611,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccco2)cc1,0,0.553334,2345 -261615,CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S,0,0.37216935,6599 -261621,C=CCOC(=O)CCCC(=O)NC1CCCCC1,0,0.19940747,16358 -261649,O=C(Cc1ccc(Br)cc1)c1ccc(O)cc1O,0,0.4427263,4463 -261652,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O,0,0.6093652,1617 -261674,COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1,0,0.43442097,4679 -261680,Cc1c(CN2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,0,0.20965,15538 -261693,Cc1cc(N)n(-c2ccccc2)n1,0,0.14949343,20102 -261699,COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1,1,0.63823175,1302 -261709,CCOc1ccccc1N1CCN(Cc2cccc(OC)c2OC)CC1,0,0.37966043,6332 -261714,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccco1,0,0.21261044,15318 -261716,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1,0,0.4682027,3857 -261725,ON=Cc1cccn1-c1ccccc1,0,0.48089096,3606 -261737,CCOC(=O)C1CCCN(C(=O)N2CCOCC2)C1,0,0.1669514,18828 -261738,Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1,0,0.40882108,5429 -261749,CCN1CCN(Cc2ccccc2C)CC1,0,0.21229143,15340 -261751,CCOC(=O)c1ccc(CSc2nncn2N)o1,0,0.13027626,21396 -261755,CC(=O)Nn1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C,0,0.15526444,19678 -261758,O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10580792,22694 -261763,CC(=O)Nc1cccc(N(C)C)c1,0,0.26250136,11930 -261800,CC(c1ccccc1)N1CNc2c(c(=O)n(C)c(=O)n2C)C1,0,0.19410908,16766 -261803,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,0,0.564091,2202 -261818,COc1ccc(-c2nnc(COc3ccc4ccccc4c3)o2)cc1OC,0,0.50132084,3218 -261821,COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1,0,0.55671674,2307 -261856,CC(C)OCP(=O)(c1ccccc1)c1ccccc1,0,0.2957463,9944 -261870,O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.27508253,11122 -261872,O=c1cc(C(F)(F)F)nc(-c2ccccc2)[nH]1,0,0.27196378,11313 -261891,CC(C)(O)P(C)(=O)c1ccccc1,0,0.30352223,9526 -261905,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O,0,0.3973002,5768 -261914,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccn1,0,0.52543014,2792 -261924,CCCCSC(=O)Nc1ccccc1,0,0.24934198,12781 -261927,COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Br,0,0.61877155,1517 -261932,O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1,0,0.25687194,12269 -261936,Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1,0,0.40644506,5512 -261943,CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.20817102,15650 -261985,CN(C)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.26067454,12040 -262015,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.1819312,17684 -262070,CC(C)N1CCC2(CC1)NC(CO)(CO)CO2,0,0.29356286,10067 -262091,COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1,0,0.40859026,5433 -262096,O=C(O)CCSc1nc2ccccc2n1CCOc1ccccc1,0,0.21942668,14873 -262122,CC(C)(C)SCCNS(=O)(=O)c1ccccc1,0,0.2250304,14469 -262137,COc1cc(NC(=O)CCc2ccccc2)c(C(=O)O)cc1OC,0,0.13427785,21177 -262150,CC(Cc1ccccc1)N/C=C1/CC(=O)NC1=O,0,0.50467885,3143 -262177,O=C(NC1CCCCCC1)c1cccs1,0,0.26460433,11783 -262204,CCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1,0,0.22266717,14641 -262232,CCCCC(CC)CNC(=O)c1ccc2c(c1)OCO2,0,0.13432875,21173 -262245,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)o1,0,0.34174985,7757 -262271,CCOc1ccc2nc(SC(CC)C(=O)Nc3cc(C)on3)sc2c1,0,0.4001301,5698 -262277,COc1cccc(OCCOCCN(C)CCO)c1,0,0.22836837,14264 -262287,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.486408,3495 -262299,CCCP(=O)(CC(=O)N(CC)CC)c1ccccc1,0,0.17728995,18029 -262313,CC(=O)c1ccc(CCCC(=O)O)cc1,0,0.16200893,19191 -262339,CON(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2C)nc(N(C)C)n1,0,0.4097526,5396 -262341,Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2786756,10895 -262343,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC,0,0.75235194,476 -262360,Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)cc1,0,0.54901826,2414 -262364,CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)C2=C(CC(C)(C)CC2=O)N1,0,0.13632707,21029 -262367,O=C(c1cc(F)c(F)cc1Cl)N1CCCCC1,0,0.1790454,17900 -262381,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1,0,0.39408085,5882 -262386,CC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl,0,0.16741273,18794 -262401,CC(=O)NCC(=O)OCC(=O)c1ccc(C)cc1,0,0.17675008,18060 -262402,COC(=O)COC(=O)c1ccc(O)cc1,0,0.10114154,22885 -262414,Cc1ccc(OCCSc2cc(C)nc(N)n2)cc1,0,0.41925874,5102 -262420,CCN(CC)C(=O)CSc1ccccc1N,0,0.095074125,23131 -262435,CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1,0,0.4257158,4914 -262451,CC(=O)CC(=O)Nc1ccccc1NC(C)=O,0,0.15365648,19789 -262460,Nc1nnc(SCC(=O)c2ccccc2)s1,0,0.15545084,19663 -262467,Cc1cc(=O)n2ncnc2n1COCCO,0,0.18246803,17634 -262478,Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1,0,0.23785837,13594 -262480,O=C(NCCCNC(=O)c1cccs1)c1cccs1,0,0.23384893,13883 -262483,COc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.27557555,11092 -262485,COc1ccc(C(=O)NCc2cccnc2)cc1OC,0,0.19818664,16452 -262491,Cc1occc1C(=O)Nc1ccc2ccccc2c1,0,0.46517867,3935 -262492,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.31280786,9089 -262501,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1,0,0.29036662,10236 -262520,CCN(CC)c1ccc(NC(=O)COc2ccc(C)cc2)cc1,0,0.2901131,10252 -262527,O=C(O)CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13181859,21316 -262531,O=C(/C=N/O)NCCCN1CCCCCC1,0,0.44284448,4459 -262565,CCN(CC)CCCNC(=O)c1ccccc1C,0,0.233289,13927 -262571,COc1cc(NC(=O)C(F)(F)F)cc(OC)c1,0,0.2729489,11258 -262619,O=S(=O)(Nc1ccccn1)c1ccc(Cl)cc1,0,0.3309201,8216 -262630,O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.28155106,10733 -262634,CC(=O)Nc1cc(OC(=O)c2ccco2)cc(OC(=O)c2ccco2)c1,0,0.38498113,6169 -262656,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)c(Cl)c1)c1ccco1,0,0.06747153,23923 -262657,Cn1c(O)c(C=NCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,0,0.15226729,19901 -262660,COc1cccc2c1nc(C)c1cc(C)oc12,0,0.7096836,730 -262698,CCOC(=O)Cc1nnn(CC(=O)OCC)n1,0,0.20213264,16153 -262707,Cc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,0,0.2248323,14484 -262725,O=C1CC(N2CCC(O)CC2)C(=O)N1c1ccc(Br)cc1,0,0.16781966,18762 -262734,O=C(O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)cc1,0,0.12167008,21915 -262771,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1,0,0.16561237,18928 -262772,COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1Cl,0,0.31112006,9144 -262810,CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.22768793,14307 -262815,c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1,0,0.64948684,1208 -262826,CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1,0,0.14623222,20308 -262851,COCCNC(=O)Cn1nc(C(F)(F)F)c(Br)c1C,0,0.1039177,22773 -262857,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccsc1,0,0.4762619,3696 -262864,CCCCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.09954161,22957 -262866,CCOC(=O)NCCc1ccc(OC)cc1,0,0.24397296,13176 -262869,COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12,0,0.27021122,11404 -262892,CSc1ccccc1N=CC1=C(O)CC(C)(C)CC1=O,0,0.20745437,15722 -262894,COc1ccc(N2CCN(C3CC(=O)N(C)C3=O)CC2)cc1,0,0.14103237,20699 -262902,CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.23702547,13656 -262905,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.25627688,12310 -262915,CC(C)CCNc1cc(=O)n(C)c(=O)n1C,0,0.12901096,21472 -262933,O=C(Nc1ccc2c(c1)OCO2)C1COc2ccccc2O1,0,0.295519,9961 -262974,CCN(CC)c1nc(N)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.6427453,1262 -262978,CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O,0,0.18587361,17392 -262982,C=CCNC(=O)c1ccc2nccnc2c1,0,0.17804098,17973 -262995,COC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.18009797,17839 -263001,Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1,0,0.12393821,21786 -263007,Nc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3,0,0.20452641,15964 -263044,O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.18886356,17180 -263087,Cc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.46116045,4028 -263127,COc1ccc2c(CC#N)c[nH]c2c1,0,0.3589783,7088 -263145,COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.12617858,21645 -263155,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc2c(c1)OCO2,0,0.16919276,18666 -263208,Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl,0,0.34867504,7470 -263223,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1cccs1,0,0.15313603,19831 -263235,COc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC,0,0.4552291,4152 -263245,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.07649835,23727 -263247,Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1,0,0.5117323,3004 -263254,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(N(CCC#N)CCC#N)cc1,0,0.28618878,10438 -263286,CCN1CCN(Cc2coc3ccc(C)cc3c2=O)CC1,0,0.42489755,4934 -263329,COC(=O)C1=C(C)NC(=O)CC1c1ccc(C(=O)OC)cc1,0,0.30963027,9213 -263335,Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1,0,0.586979,1910 -263338,O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.100422904,22922 -263348,COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC,0,0.5485377,2422 -263354,Cc1cccc(OCCCCCNCCO)c1,0,0.27693096,11012 -263361,COC(=O)C1=C(C)N(c2ccc(S(N)(=O)=O)cc2)C(=O)C1,0,0.1783433,17955 -263412,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.2691672,11475 -263454,CCOP(C)(=O)C1(C(=O)OCc2ccccc2)CC1,0,0.1680332,18747 -263465,CCOC(=O)CSc1nccc(N(C)C)c1C#N,0,0.29269052,10109 -263467,FC(F)(F)c1cccc(CN2CCCCCC2)c1,0,0.27463174,11142 -263472,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(OC)c1OC,0,0.57388306,2065 -263482,COCCCNC(=O)CSc1ccc(Cl)cc1,0,0.13185254,21314 -263503,CS(=O)(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.23351583,13910 -263507,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(O)cc1,0,0.4806824,3612 -263512,CCCCOCCCNC(=O)c1cccs1,0,0.2088066,15605 -263528,COc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.23199128,14007 -263540,CSc1cccc(NC(=O)c2ccco2)c1,0,0.19778861,16491 -263541,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,0,0.47010034,3814 -263567,O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1,0,0.25626433,12315 -263591,CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.27199015,11312 -263595,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1,0,0.17580669,18121 -263610,CC1(C)CC(=O)C=C(NCCc2ccc(S(N)(=O)=O)cc2)C1,0,0.22269861,14636 -263614,COC(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1,0,0.15237322,19896 -263618,CCOc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1,0,0.43265095,4719 -263643,Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.31816724,8832 -263644,CCOc1ccc(C(=S)N2CCOCC2)cc1,0,0.26888692,11492 -263678,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OC(C)C)cc1,0,0.11412014,22307 -263679,CC(=O)NC12CC3CC(C)(C1)CC(NC(C)=O)(C3)C2,0,0.29125714,10191 -263683,C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21,0,0.4123736,5307 -263685,COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC,0,0.652108,1177 -263699,CC(C)(C)NCCCCOc1ccccc1F,0,0.2596938,12112 -263711,COC(=O)CN1C=Nc2cccc3cccc1c23,0,0.18813932,17228 -263742,CCOC(=O)Cc1csc(NC(=O)c2c(-c3ccccc3)noc2C)n1,0,0.4024187,5631 -263751,O=C(COC(=O)c1cnccn1)c1ccc(Br)cc1,0,0.2050214,15926 -263756,COCCOC(=O)C1=C(C)NC(=O)NC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.43560168,4649 -263773,CCCc1ccc(-c2ccc(F)c(N)c2)nc1,0,0.34848404,7474 -263775,O=C1CC(Cc2ccccc2)C(=O)N1Cc1ccco1,0,0.14238897,20581 -263782,CCOC(=O)CCC(=O)Nc1ccccc1C(N)=O,0,0.19092597,17007 -263794,CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.19567117,16645 -263798,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccc(Cl)cc1,0,0.16135143,19253 -263817,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.109566644,22516 -263845,COC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,0,0.2597582,12106 -263870,COc1cc(CC(=O)O)c(C(C)=O)cc1OC,0,0.19383205,16783 -263884,CCN(CC)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.1903478,17051 -263890,CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N,0,0.4401234,4535 -263929,CC12CN3CC(C)(CN(C1)C3c1cccnc1)C2=O,0,0.18324201,17562 -263935,CCCOc1cccc(NC(=O)c2cc(C)oc2C)c1,0,0.371342,6637 -263950,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2)C1,0,0.27430838,11169 -263954,O=C(NCCc1cccc(Cl)c1)c1cccnc1,0,0.2773452,10982 -263956,CCCC(=O)C1=C(N2CCCC2)CC(CC(C)SCC)CC1=O,0,0.23773423,13607 -263972,CCCC(=C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1,0,0.27956727,10860 -263974,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1,0,0.28477776,10521 -263976,COc1ccc(C(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1,0,0.526904,2753 -263981,O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(F)cc1,0,0.17312531,18340 -263987,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1,0,0.22276694,14633 -264003,COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,0,0.22877325,14223 -264022,O=C(Nc1ccc(O)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.31577274,8943 -264023,Cc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.46001822,4056 -264034,CC12CNCC(C)(CNC1)C2O,0,0.19666974,16578 -264036,CC(=O)N(CC(=O)O)c1ccccc1C(=O)O,0,0.10234757,22834 -264047,COc1cc(C)c(CN2CCCCC2CO)cc1C,0,0.28698814,10405 -264056,CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccc(C)cc1,0,0.1692398,18664 -264067,COc1ccc(Br)cc1S(=O)(=O)N1CCN=C1C,0,0.29583043,9938 -264111,O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccc(Cl)cc1,0,0.29163,10167 -264133,CCCOc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.33958516,7846 -264142,C/C(=N\O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.2654014,11742 -264152,Cn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.5596665,2260 -264157,O=C1C=C(NCc2ccccc2)C2(CCCCC2)O1,0,0.36826262,6738 -264166,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc(OC)c1OC,0,0.7175232,677 -264172,COC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C(=O)OC)C(=O)N1,0,0.24952865,12770 -264174,COc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC,0,0.67028046,1040 -264175,Cc1ccc(SCC(=O)N2CCCC2)cc1,0,0.18022308,17826 -264181,CCCC(=O)c1c(C)c2ccccc2n1C,0,0.2808135,10779 -264182,CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1,1,0.9395561,27 -264237,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1,0,0.6138634,1574 -264295,COC(=O)C(C(=O)Nc1ccccc1C)C1CCCC1,0,0.11555229,22227 -264296,Cc1cc(C)n(C(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.085270606,23499 -264297,COc1ccc(OC)c(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.7402201,547 -264305,Cc1nc2ccc(Br)cn2c(=O)c1Cl,0,0.44323936,4451 -264320,CCCCOCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.18018804,17832 -264349,COC(=O)COC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,0,0.14412192,20462 -264364,NC(=O)CN1CC(c2ccccc2)CC1=O,0,0.10348765,22793 -264382,CCCC(=O)c1c(NC)cc(C)oc1=O,0,0.23814113,13576 -264405,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1,0,0.25006676,12727 -264415,O=C(OCCN1CCCCC1)c1ccc(O)cc1,0,0.31611907,8933 -264421,CCC(Sc1nc(C)cc(C)n1)C(=O)O,0,0.2599263,12090 -264430,COc1ccc(Cn2c(C)ccc2C)cc1,0,0.2992214,9761 -264446,Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,0,0.45432964,4176 -264469,CCOC(=O)c1c(N)sc(C(N)=O)c1C,0,0.23193693,14014 -264470,COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1,0,0.51521814,2932 -264488,CCN=C1SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC,0,0.14636791,20299 -264497,CC(C)n1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21,0,0.26712573,11614 -264506,Cc1cc(C)c2c(CC(=O)O)coc2c1,0,0.22186305,14693 -264510,CC(NC(=O)COc1ccc(Br)cc1)C(=O)O,0,0.15723586,19544 -264517,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccco1,0,0.38881925,6043 -264542,Cn1c(CO)nc2cc(N)ccc21,0,0.29703993,9882 -264548,CCOc1cccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)c1,0,0.24063651,13400 -264555,COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.5298941,2704 -264577,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1,0,0.244934,13114 -264583,O=C1CSC(=Nc2ccccc2Cl)N1,0,0.35886556,7090 -264588,COC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1,0,0.35131407,7369 -264596,Cc1cc(N=CC2=C(O)CCCC2=O)no1,0,0.39911854,5721 -264600,COc1ccccc1N1CCN(Cc2cccc(OC)c2OC)CC1,0,0.3384683,7899 -264604,CCN1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.15761963,19525 -264624,CC(=O)Nc1nonc1-c1ccccc1,0,0.17991859,17850 -264631,CC1CCc2c(sc(N)c2C(N)=O)C1,0,0.29706445,9880 -264634,COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1,0,0.29087368,10207 -264645,COc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1,0,0.5588702,2269 -264674,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.16469939,18989 -264684,CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.2643409,11808 -264703,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1OC,0,0.22865915,14234 -264728,CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1,0,0.23011789,14132 -264736,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.31508988,8981 -264755,Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1,0,0.65463907,1156 -264780,Cc1nn(Cc2ccccc2)c(N)c1-c1ccccc1,0,0.51636934,2915 -264804,COc1ccc(OC)c(NC(=O)C2CCCNC2=O)c1,0,0.16482092,18983 -264814,COc1ccc2oc(-c3ccccc3)c(C(=O)N3CCOCC3)c2c1,0,0.40459475,5570 -264830,Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1,0,0.3977981,5760 -264836,CCOC(=O)c1cnn(CC2CCCCC2)c1N,0,0.34006622,7823 -264849,COC(=O)c1cccc(Nc2nc3ccccc3nc2C)c1,0,0.5832248,1949 -264856,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.39703265,5775 -264880,CN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.13525389,21102 -264888,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)c(OC)c2)cc1,0,0.42418414,4949 -264902,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1CC,0,0.08138273,23598 -264916,CCc1ccccc1N1C(=O)C2CC=CCC2C1=O,0,0.15429226,19741 -264920,COc1ccccc1N1C(=O)C2C3C=CC(C3)C2(C)C1=O,0,0.12771015,21544 -264921,O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1,0,0.5240235,2818 -264934,CCCCOCCCNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.086923845,23436 -264955,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccccc1,0,0.53948474,2550 -264962,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN(C)C,0,0.092517994,23232 -264964,O=c1cc(NCCO)c2ccccc2o1,0,0.3247782,8498 -264965,Cc1cc(C(=O)Nc2cccc(O)c2)co1,0,0.26496825,11761 -264968,O=P(CCNCc1ccco1)(c1ccccc1)c1ccccc1,0,0.38958532,6023 -264984,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccccc3)c(C)s2)c1C,0,0.6066708,1655 -265006,CCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N,0,0.2628201,11907 -265015,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1,0,0.11460994,22282 -265028,OCCn1c(CSc2nc3ccccc3n2CCO)nc2ccccc21,0,0.47225422,3769 -265029,CC(=O)N(C(C)=O)c1cccc2c(N(C(C)=O)C(C)=O)cccc12,0,0.28486842,10515 -265030,C=CCOC(=O)CCC(=O)Nc1cccc2ccccc12,0,0.17834416,17954 -265036,COc1ccc(C(NC(N)=O)c2ccccc2)cc1,0,0.27726012,10991 -265039,CCCCOc1ccccc1NC(=O)c1ccco1,0,0.3314074,8194 -265048,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.08720054,23426 -265052,COc1ccc(OC)c(N=CC2=C(O)CC(C)(C)CC2=O)c1,0,0.16179582,19219 -265072,Cc1cc(Cl)ccc1OCC(=O)N1CCN(C)CC1,0,0.10906648,22543 -265076,COc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(OC)cc1Cl,0,0.30165282,9637 -265084,Cn1c(C(O)c2ccccc2)nc(Cl)c1Cl,0,0.3627948,6936 -265087,Cc1ccc(CC(CC(=O)O)C(=O)NC2CCCCC2)cc1,0,0.11472908,22273 -265109,Oc1ccc(Br)cc1CN1CCCCCCC1,0,0.2898675,10260 -265120,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Br,0,0.17800108,17975 -265126,CN(C)C=NC(=O)/C(C#N)=C1\CCc2ccccc2N1,0,0.49499202,3318 -265146,COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.16871794,18704 -265158,O=C(Nc1ccc(F)cc1F)N1CCCCC1c1cccnc1,0,0.20429257,15988 -265163,O=C1c2ccccc2NC(c2ccco2)N1O,0,0.34444687,7643 -265177,COC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.13121541,21351 -265183,c1ccc2c(c1)[nH]c1nc3nncn3nc12,0,0.2723629,11290 -265191,Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C,0,0.23922668,13499 -265207,CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c2ccccc21,0,0.2822494,10691 -265210,CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12,0,0.6038844,1695 -265216,CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.20259213,16129 -265218,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ncccn1,0,0.26812688,11547 -265223,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17634436,18081 -265258,C#CCOc1nc(OCC#C)nc(OCC#C)n1,0,0.34532696,7614 -265259,C=CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.5142733,2946 -265274,O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.5912014,1858 -265287,CCCCOc1cccc(NC(=O)CSc2nccn2C)c1,0,0.22012284,14813 -265289,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Br)o1,0,0.21860456,14930 -265295,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.3056352,9423 -265307,CCCCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.18284498,17599 -265314,COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC,1,0.64738643,1222 -265340,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17404719,18259 -265368,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.35869384,7096 -265372,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C,0,0.28529412,10487 -265395,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.54088223,2535 -265400,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1C,0,0.4533186,4204 -265406,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.17330806,18330 -265413,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.2743824,11162 -265419,CCn1cnc2cc(NC(=O)COc3ccc(C)cc3)ccc21,0,0.3727448,6568 -265434,COc1ccc(OCC(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.13254063,21286 -265444,N#CC1(c2cccc(Br)c2)C(=O)Nc2ccccc21,0,0.6125048,1589 -265471,COc1ccc([C@H]2CC(=O)C=C(c3ccc4c(c3)OCO4)C2)cc1,0,0.5857324,1921 -265479,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1,0,0.12911414,21466 -265490,O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.28167287,10725 -265503,COc1ccc(COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1F,0,0.45942193,4069 -265536,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1,0,0.50532794,3132 -265539,O=C(Nc1ccncc1)C1CC(=O)N(c2ccccc2)C1,0,0.21456954,15191 -265540,COc1ccc(CNC(=O)CN2CCC(NC(=O)c3cccc(OC)c3)CC2)cc1,0,0.23303536,13940 -265560,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.5845336,1926 -265566,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc2c(c1)OCO2,0,0.45374948,4190 -265577,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.2510469,12655 -265584,Cc1cccc(OC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.23872338,13531 -265591,O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.2239367,14561 -265592,COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.4586133,4088 -265614,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C,0,0.4856636,3505 -265625,O=C1c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)c21,0,0.46070495,4038 -265652,O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.487019,3479 -265655,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(F)cc3C(=O)N12,1,0.82806957,192 -265662,COc1ccc(-c2ccc(N)cn2)cn1,0,0.35103908,7375 -265710,C=C(NC(C)=O)c1c(F)cccc1F,0,0.2908157,10212 -265712,COC(=O)c1cc2cc(OC)ccc2n1C,0,0.27802208,10942 -265729,C#CCCC(=O)c1ccccc1/C=[N+](\[O-])c1ccccc1,0,0.569736,2124 -265736,Cc1cc(C)cc(N2C(=O)CC(c3ccccc3)CC2=O)c1,0,0.54501027,2471 -265766,COC(=O)Cc1coc2cc(OC)ccc12,0,0.12399945,21781 -265767,COC(=O)Cc1ccc(NC(C)=O)cc1,0,0.11761336,22123 -265779,COc1ccc([C@]2(C(C)C)ON(c3ccccc3C(F)(F)F)C2=O)cc1,0,0.493771,3343 -265785,CCOC(=O)/C=C/[C@H]1Cc2ccccc2CO1,0,0.49864423,3261 -265787,C=C(C)C[C@@]1(C(=O)OCC)C(=O)Oc2ccc3ccccc3c2N1C,0,0.23779821,13601 -265794,CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.2349272,13807 -265810,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.23997685,13441 -265811,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.2836235,10591 -265847,CCN(CC)C(=O)c1nc[nH]c1C(=O)O[C@@H](C)c1ccccc1,0,0.26309934,11888 -265849,CC1CCN(C(=O)c2nc[nH]c2C(=O)OCCNC(=O)OC(C)(C)C)CC1,0,0.2558565,12349 -265856,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.19175096,16955 -265879,CN(C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1)C1CCCC1,0,0.20722535,15745 -265912,CC(C)C[C@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CO)CC(C)C,0,0.33283466,8143 -265919,COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.30666953,9363 -265950,COc1cccc(CN(CC(=O)NCc2ccccc2)S(=O)(=O)CCl)c1,0,0.7063572,752 -265954,C=CCN1c2ccc(Br)cc2C(=O)CS1(=O)=O,0,0.31298283,9080 -265970,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1,0,0.24349523,13202 -265975,COc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1,0,0.22024265,14805 -265983,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2C,1,0.36050314,7028 -265997,CC[C@@H]1C(=O)[C@H](Cc2ccccc2)[C@H]2CCCC(=O)N3CC[C@@H]1[C@@H]23,0,0.28147927,10741 -266015,CC(C)(C)[C@H]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.2640263,11828 -266027,CC(=O)Nc1ccc(SCCN2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.12818734,21510 -266039,COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(Cl)c(C)c1)N2C,0,0.22913912,14200 -266042,Cc1cc(C)cc(N)c1,0,0.31625155,8921 -266043,Cc1ccc(N)cc1Cl,0,0.28729045,10390 -266047,Nc1ccccc1C(=O)OCCc1ccccc1,0,0.25862095,12175 -266062,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0,0.37862474,6360 -266087,CC(C)Nc1nc(C#N)nc(NC(C)C)n1,0,0.31124198,9136 -266093,CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.7609516,430 -266131,Cc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(=O)[nH]c12,0,0.28111252,10760 -266132,COc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.15896147,19427 -266133,CCOC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.28892693,10304 -266134,COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.263451,11862 -266168,COc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.30284452,9565 -266187,CCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.214917,15165 -266188,Cc1cccc(C)c1NC(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.47181445,3780 -266194,Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.17171454,18459 -266201,CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.087636895,23415 -266204,COCCSc1nnc(NC(=O)Cc2ccccc2OC)s1,0,0.24922188,12795 -266216,CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1,0,0.5811946,1974 -266219,Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.24766882,12905 -266230,CC(Sc1nc2ccccc2o1)C(=O)O,0,0.23300156,13941 -266231,CCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.25150925,12616 -266236,CC(=O)N1CCN(c2ccc(NCc3ccc(C)cc3)cc2)CC1,0,0.27039045,11391 -266238,CCN1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,0,0.11023774,22485 -266256,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(F)c(F)c1,0,0.2706352,11377 -266273,Oc1ccccc1-c1cc(-c2cccc(F)c2)n[nH]1,0,0.6011476,1722 -266284,Cc1[nH]nc2c1C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,0,0.22421113,14535 -266337,COc1c2c(nc3occc13)C(CCC(C)(C)O)(OC)C(O)CC2,0,0.5428263,2507 -266338,C/C(CC1(O)C(=O)N(C)c2ccccc21)=N\O,0,0.23288746,13947 -266363,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N2CCCC2)c1C,0,0.261073,12021 -266366,CCCCn1nnnc1SCC(=O)Nc1cccc(C)n1,0,0.1498204,20076 -266369,CCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21,0,0.26844743,11525 -266405,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,0,0.16776283,18767 -266433,N#Cc1cccc2cnccc12,0,0.4271653,4870 -266437,Cc1sc2nc(N)sc2c1C,0,0.32922322,8289 -266438,Cc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.2971033,9877 -266445,COCCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.114500135,22288 -266456,Cc1cccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)c1,0,0.20355546,16049 -266460,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC,0,0.25885403,12162 -266481,CCc1ccc(NC(=O)Cn2c(SC)nc3ccccc32)cc1,0,0.338971,7873 -266483,COCc1[nH]nc2c1C(c1ccccc1Cl)C(C#N)=C(N)O2,0,0.43064827,4778 -266491,Clc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.5798682,1990 -266501,Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)no1,0,0.09016567,23325 -266516,COc1ccc(C(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC,0,0.42299673,4989 -266518,c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1,0,0.260255,12064 -266555,CCc1ccc2oc(-c3cccc(NC(=O)c4cccnc4)c3)nc2c1,0,0.50841475,3074 -266572,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2cc(C)ccc2[nH]c1=O,0,0.644222,1251 -266574,CCCCCOc1ccc(NS(C)(=O)=O)cc1,0,0.2539974,12447 -266594,CSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.11351684,22346 -266603,N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1C#N,0,0.5765932,2035 -266629,OC(COCC1CC=CCC1)Cn1cnc2ccccc21,0,0.15666291,19574 -266653,N#Cc1cc(Cl)c(N2CCOCC2)cc1C#N,0,0.29325292,10084 -266661,Cc1ccc(C(C)n2cc(C(=O)NCc3ccncc3)nn2)cc1,0,0.19371289,16792 -266722,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1,0,0.3559257,7200 -266733,COC(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.1689832,18684 -266751,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1OC,0,0.14141183,20664 -266765,CNC(=O)c1ccc2nc(NC(C)=O)sc2c1,0,0.40672547,5504 -266779,Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,0,0.26498365,11760 -266780,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.18322174,17568 -266803,O=C(Cc1cccs1)NCc1ccncc1,0,0.23560403,13765 -266809,CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.20528182,15895 -266814,COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.16068366,19294 -266848,COc1cc(OC)cc(C(=O)NC2CCSC2=O)c1,0,0.23274106,13956 -266860,CCOc1ccccc1NC(=O)Cn1c(C)cc(COC)c(C#N)c1=O,0,0.46574336,3916 -266861,COCCNC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1,0,0.12617403,21646 -266867,Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1,0,0.14169583,20639 -266871,Cc1ccc(C)c(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1,0,0.59537375,1801 -266872,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1OC,1,0.16244714,19158 -266876,C=CCn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.42045277,5069 -266878,Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,0,0.3781686,6373 -266894,CN(C)c1ccc(C(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.26782686,11572 -266900,Cc1cc(C)n(C(=O)c2cc3sccc3[nH]2)n1,0,0.32851818,8312 -266901,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCOCC1,0,0.11878801,22068 -266912,O=C(c1cccnc1NCc1ccc(F)cc1)N1CCOCC1,0,0.12575158,21666 -266936,CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1,0,0.34147617,7768 -266949,CCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl,0,0.2363807,13696 -266983,CCOc1ccc2[nH]cc(C(=O)N3CCN(CC)CC3)c(=O)c2c1,0,0.22085164,14761 -266993,Cc1ccc(Cn2c(NC(=O)c3ccco3)nc3ccccc32)cc1,0,0.5567302,2305 -267015,Brc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,0,0.30593765,9404 -267026,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.18861952,17198 -267041,CC(=O)Nc1ccc2nc(-c3cccnc3)[nH]c2c1,0,0.46450886,3954 -267078,CCCCOCCCNC(=O)c1c(-c2ccccc2)noc1C,0,0.20080265,16248 -267096,CCC(CC)C(=O)Nc1nnc(-c2cccs2)s1,0,0.15247737,19879 -267125,CCNC(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C,0,0.32987174,8260 -267127,COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1,0,0.22942472,14187 -267141,CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1,0,0.11158771,22432 -267143,C#CCNc1cc(C)nc2ncnn12,0,0.24089561,13380 -267170,O=c1cccc(-c2ccccc2)[nH]1,0,0.30641177,9379 -267185,COC(=O)Cn1c(C)c(C(C)=O)c(C(C)=O)c1C,0,0.121375285,21927 -267189,c1ccc(Cn2nnc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.1344545,21160 -267194,COc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccccc3OC)C2)c1,0,0.23565248,13761 -267223,CN(C(=O)c1cccnc1)c1nc(-c2ccccc2)cs1,0,0.35675752,7168 -267236,O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1ccc(F)cc1,0,0.27594423,11065 -267256,CCOC(=O)Cn1nc(C)c(-c2ccccc2)c1N,0,0.34672862,7555 -267270,Cc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1,0,0.4277204,4859 -267280,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C12C(=O)Nc1ccccc12,0,0.45098332,4260 -267294,CCOC(=O)c1c(-n2cnnn2)sc(C)c1C,0,0.2608619,12028 -267299,CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1CC1CCCO1,0,0.10833574,22567 -267311,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)CC)n2)cc1,0,0.29274777,10107 -267332,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.23592936,13734 -267336,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.123596326,21808 -267352,Cn1c(C(=O)OCC(=O)NCCc2ccccc2)cc2sccc21,0,0.18160978,17715 -267360,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1,0,0.15093888,20000 -267370,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.22431712,14524 -267388,COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1,0,0.28431028,10549 -267396,Cc1cccc(C)c1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.20512399,15915 -267402,CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1,0,0.47796288,3662 -267412,CCCCC(=O)Nc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,0,0.34905294,7458 -267422,COc1ccc(C)cc1S(=O)(=O)N1CCC(C)CC1,0,0.20279574,16113 -267433,COc1ccccc1NC(=O)CSc1nnc(C)o1,0,0.16432773,19012 -267435,COc1ccccc1N1CCN(C(=O)Cn2nnc(-c3cccs3)n2)CC1,0,0.21134575,15399 -267449,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)c1,0,0.38173866,6265 -267463,CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.20928071,15570 -267472,CCOC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.17258164,18388 -267498,CCOC(=O)C(CC)n1cnc2sc3c(c2c1=O)CCC3,0,0.2720549,11307 -267509,O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1,0,0.34806836,7496 -267517,CC1CCN(c2ccc(C(=O)NCc3cccs3)cn2)CC1,0,0.12360476,21806 -267524,Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1,0,0.20801945,15665 -267530,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,0,0.86642706,117 -267560,Cc1ccc2nc(-c3ccccn3)oc2c1,0,0.53620857,2599 -267571,Cn1cnnc1SCc1ccc(C(=O)O)cc1,0,0.06760953,23921 -267588,O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.36943007,6699 -267595,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3cc(C)on3)n12,0,0.42944652,4814 -267603,CC(C)COC(=O)N1CC(O)CC1C(=O)O,0,0.15515539,19688 -267605,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,1,0.9655455,8 -267618,C=CCn1c(C#N)c(N)sc1=N,0,0.252871,12522 -267627,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)c1,0,0.15812904,19495 -267653,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCO2,0,0.22074252,14770 -267669,CCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.19865547,16409 -267690,Cc1ccccc1Cn1c(C(C)O)nc2ccccc21,0,0.5136145,2967 -267695,CC(=O)OCn1nnc2ccccc2c1=O,0,0.12626596,21642 -267709,Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C,0,0.27451208,11149 -267728,CS(=O)(=O)N(CCC(=O)O)Cc1ccccc1,0,0.20859359,15621 -267744,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.16787548,18760 -267754,COCCCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.30443195,9483 -267770,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.14988174,20070 -267799,CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.18585198,17394 -267808,COc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC,0,0.17363839,18294 -267813,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC(C)(C)C,0,0.13272096,21276 -267820,CCCc1ccccc1OCCNC(C)=O,0,0.13198063,21309 -267833,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1,0,0.1810205,17759 -267861,CCCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.17631173,18084 -267879,COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1C,0,0.16927586,18657 -267890,O=C(NCc1cccs1)C1CCCN(c2ncccn2)C1,0,0.17772001,17995 -267899,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.3019959,9615 -267908,CC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.1333317,21231 -267927,CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)[nH]c1=O,0,0.16552566,18936 -267929,COc1cc(C)nc(OCCNC(=O)COc2ccc(Cl)cc2C)n1,0,0.5485338,2423 -267930,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2c2ccccc2)cc1,0,0.19568326,16644 -267973,Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n2ncnc2n1,0,0.1828867,17595 -267976,CCN1C(=O)CC(C(=O)NC)SC1=Nc1cc(Cl)c(O)c(Cl)c1,0,0.3252299,8472 -268003,Cc1ccc(C)c(C(=O)CC2(O)C(=O)Nc3ccccc32)c1,0,0.35711408,7156 -268009,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,0,0.12681368,21606 -268027,COc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.5637183,2207 -268038,CC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.10599078,22688 -268053,COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.283145,10622 -268073,CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.34544066,7606 -268096,CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.43372026,4696 -268134,C=CCC(C#Cc1ccccc1)N(C)C,0,0.2872177,10394 -268166,COC(=O)CC1Nc2ccccc2SC1=O,0,0.14798164,20201 -268180,CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.18728797,17288 -268191,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,0,0.3768348,6410 -268192,CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O,0,0.15338308,19815 -268199,COC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08429681,23518 -268206,CCN(CC)S(=O)(=O)c1csc(C(=O)NCc2ccccc2)c1,0,0.18267682,17616 -268211,Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2cc(C)ccc2C)cc1,0,0.31456152,9010 -268278,Cc1cccc(-c2nnc(SCC#N)n2-c2cccc(Cl)c2)c1,0,0.41137776,5345 -268284,CCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1,0,0.25221044,12560 -268285,COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.23634496,13700 -268286,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1,0,0.1790625,17897 -268290,CCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.16586939,18901 -268327,COCc1cc(C)n(CC(=O)Nc2ccccc2OC)c(=O)c1C#N,0,0.41468236,5243 -268332,CCOC(=O)Cn1ncc(-c2ccccc2)c1N,0,0.34656554,7563 -268340,Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(=O)[nH]c12,0,0.40943855,5406 -268356,CC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.22353189,14587 -268373,CCC(=O)OC1CSc2nc3ccccc3n2C1,0,0.12899914,21473 -268374,CC(C)n1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21,1,0.95000774,18 -268406,CCOC(=O)c1cc2ccccc2nc1C,0,0.34577355,7596 -268418,COC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O,0,0.09596342,23093 -268422,CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1,0,0.18324044,17563 -268436,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1,0,0.41010317,5392 -268450,CCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccoc1C,0,0.17307758,18348 -268464,Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1,0,0.30947223,9226 -268520,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.13521267,21105 -268541,CC(C)Cc1nc(N2CCC(C(N)=O)CC2)c2nnn(Cc3ccccc3)c2n1,0,0.22430575,14525 -268543,O=C(O)CCC(=O)Nc1ccc(Br)cn1,0,0.23235887,13980 -268567,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)cc1,0,0.1597163,19364 -268570,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccnc1,0,0.52940977,2711 -268571,CC1CCCN(c2ccc(C(=O)NCCc3ccccc3)cn2)C1,0,0.21862163,14929 -268573,CN(C(=O)c1cccnc1)c1nnc(-c2cnccn2)s1,0,0.31720468,8876 -268582,COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1,0,0.20309739,16090 -268602,CCSc1nc2ccccc2n1CCC(=O)O,0,0.20516573,15909 -268603,COC(=O)c1sc(NC(=O)COc2ccccc2)nc1C,0,0.15921643,19404 -268612,c1ccc(CCn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1,0,0.18324684,17561 -268622,c1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1,0,0.16118032,19270 -268624,COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1OC,0,0.36755687,6758 -268638,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1F,0,0.10762281,22609 -268680,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.35179102,7357 -268704,CCc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.15355949,19799 -268707,CCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.18175048,17696 -268721,CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C,0,0.20299998,16098 -268729,CC(C)OC(=O)Cn1c(=O)sc2ccccc21,0,0.105826646,22693 -268739,CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.16574094,18915 -268778,COc1ccccc1OCC(=O)NCc1ccco1,0,0.19270676,16876 -268779,O=C(Cn1c(=O)oc2ccccc21)N1CCCCC1,0,0.09144414,23280 -268786,COc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34832194,7480 -268822,CC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.48150152,3597 -268834,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.15043172,20027 -268839,CCCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.1991258,16379 -268864,Cn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1ccco1,0,0.44291863,4457 -268877,CCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1C(C)C,0,0.16911307,18671 -268894,CCCCCCc1c(O)c2ccccc2[nH]c1=O,0,0.4101323,5391 -268899,CCOc1ccccc1NC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.45877114,4085 -268919,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2,0,0.36667362,6792 -268926,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.11551437,22228 -268931,CC(C)CCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20196737,16162 -268968,CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.16280943,19130 -268971,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1,0,0.3704347,6669 -268973,O=C1CC(NCc2ccccc2F)C(=O)N1c1ccccc1,0,0.19971809,16331 -268998,COc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1,0,0.200804,16247 -269008,CCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C,0,0.13094555,21364 -269018,CCc1cc2c(NCCO)ncnc2s1,0,0.4202602,5073 -269021,CCn1c(SCCC(=O)O)nnc1-c1cccnc1,0,0.116230756,22199 -269033,Cc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C#N)cc1,0,0.42980844,4802 -269045,Cc1ccc2nsnc2c1S(=O)(=O)N1CCCC1,0,0.37672722,6417 -269052,Cc1ccc2nc(-c3ccc(SCC(=O)O)nc3)[nH]c2c1,0,0.28717607,10396 -269135,CCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.082487695,23575 -269141,Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1,0,0.27787766,10950 -269164,COc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)c(OC)c1,0,0.16687179,18834 -269182,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.10764108,22608 -269218,CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1,0,0.39144045,5959 -269243,O=C(OC(C(=O)NCc1cccs1)c1ccc(F)cc1)c1ccco1,0,0.09625063,23081 -269263,COCc1[nH]nc2c1C(c1ccccc1F)C(C#N)=C(N)O2,0,0.2810463,10765 -269269,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.06771551,23918 -269283,CCn1ccnc1C(O)c1ccc(N(C)C)cc1,0,0.3238082,8550 -269289,O=C(Nc1cccc(Cl)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.22335947,14595 -269293,CCOC(=O)CC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.2571678,12246 -269306,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21,0,0.12647635,21624 -269308,COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1,0,0.13605027,21044 -269318,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccc(C)cc3)NC(C)=O)CC2)cc(OC)c1OC,0,0.18442836,17497 -269330,COc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.23599514,13729 -269338,COCCCNC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.12753288,21556 -269343,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1,0,0.41212693,5316 -269347,CCOC(=O)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15842104,19469 -269377,CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1,0,0.17435332,18234 -269382,Cc1ccc(O)c(CNc2ccccn2)c1,0,0.453254,4208 -269385,CCC(c1nnnn1Cc1ccco1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.32921028,8290 -269388,CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N,0,0.3870923,6107 -269390,Cc1cccc(Cn2c(SCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.14270402,20560 -269414,Cc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.15297863,19842 -269423,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC(C)C,0,0.20153703,16196 -269437,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccco1,0,0.48309976,3568 -269442,O=C(O)CCSc1nnnn1-c1ccccc1,0,0.19339554,16815 -269452,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19072196,17022 -269462,O=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1,0,0.12285753,21852 -269463,COc1ccc(-n2nnnc2-c2cccc(OC)c2)cc1,1,0.60802627,1640 -269479,CCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.29844168,9803 -269513,O=C(Nc1cnn(Cc2ccccc2)c1)c1nc2ncccn2n1,0,0.37027323,6672 -269555,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1OC,0,0.42648888,4890 -269567,CCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.18982561,17090 -269572,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(C(N)=O)CC1,0,0.25103897,12658 -269609,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1,0,0.47498497,3724 -269616,NC(=O)C1(N2CCCCC2)CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.23629035,13704 -269640,COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1,0,0.46295992,3990 -269703,CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.2492214,12796 -269711,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCCC2)no1,0,0.105042875,22729 -269716,COc1ccc(OC)c(-n2nnnc2SCC(=O)NCCc2ccccc2)c1,1,0.18740125,17280 -269720,CCCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N,0,0.19514246,16690 -269753,O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)nc1,0,0.2245768,14509 -269777,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.12888074,21482 -269780,CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.14035721,20745 -269798,CCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1,0,0.13282245,21263 -269807,CCOc1ccccc1NC(=O)Cn1nnc(-c2ccc(OCC)c(OCC)c2)n1,0,0.2770346,11001 -269821,CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1,0,0.16037673,19320 -269828,COc1cc(NS(=O)(=O)c2cccc3nsnc23)c(C(=O)O)cc1OC,0,0.09999377,22940 -269920,CCCn1nnnc1SCC(=O)NCc1ccccc1,0,0.116277546,22196 -269928,COc1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.36810935,6744 -269958,CC(C)n1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.15374616,19786 -269973,COc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.17201439,18428 -269991,CCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.20255613,16133 -270017,Cn1c(=O)c2c(nc(N3CCCC3)n2CC(O)CO)n(C)c1=O,0,0.15107712,19989 -270031,CC(C)CNC(=O)C1CC(=O)OC12CCCCC2,0,0.14633615,20301 -270034,O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1,0,0.19470128,16714 -270046,CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O,0,0.23323415,13929 -270055,CC(=O)Nc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1Cl,0,0.3158657,8938 -270059,CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(F)cc4)nn23)C1,0,0.3906432,5990 -270072,CCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1,0,0.44172543,4497 -270077,CN1C(=O)SC(Nc2ccc(F)cc2)C1=O,0,0.1779356,17978 -270131,CC(C)c1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.14551449,20364 -270153,COC(=O)CCn1nnc(-c2cccs2)n1,0,0.097913615,23011 -270189,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NCc4ccco4)nc32)c1,0,0.13095178,21363 -270193,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1C,0,0.1730049,18354 -270220,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.2138739,15232 -270241,O=C(O)COCC(=O)Nc1ccc2c(c1)CCC2,0,0.08487391,23509 -270242,O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1,0,0.17032525,18568 -270256,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,0,0.37116367,6644 -270258,c1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.19340543,16814 -270269,O=c1c2ccccc2n2nnnc2n1-c1ccccc1,0,0.51693535,2907 -270280,CCc1cc2c(NCC(=O)O)ncnc2s1,0,0.28247076,10672 -270281,CS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.17550735,18145 -270291,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19438227,16744 -270292,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.29438767,10025 -270300,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cc(Cl)cc(Cl)c1,0,0.13846827,20874 -270301,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.114982426,22257 -270309,CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1C1CC1,0,0.10528957,22715 -270365,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.11314602,22364 -270377,C=CCNC(=O)CN1CCC(O)(c2ccccc2)CC1,0,0.20919318,15575 -270387,Cc1ccc(NC(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1,0,0.10973554,22506 -270403,CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)CC)cc21,0,0.087093696,23430 -270404,C=CCN1C2CCCC1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2,0,0.16562337,18923 -270407,CCCC(C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.28189412,10713 -270409,O=C(O)CNC(=O)c1ccccc1NC(=O)c1ccco1,0,0.12413138,21772 -270427,CC(C)CCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.09012769,23328 -270428,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.22776315,14301 -270441,CCOC(=O)c1c(C)oc2ccc(OC(=O)N3CCOCC3)cc12,0,0.3114932,9127 -270453,Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1C,0,0.22920841,14199 -270464,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1,0,0.278502,10905 -270471,Cc1cccc(N(CC(N)=O)C2SC(=O)N(c3ccccc3)C2=O)c1,0,0.12859239,21495 -270472,CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N,0,0.6202375,1495 -270474,Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C,0,0.23626883,13706 -270475,COc1cc(NC(=O)C(C)C)ccc1NC(=O)c1ccco1,0,0.20144208,16203 -270478,Cc1[nH]nc2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2,0,0.3281038,8333 -270483,C=C(C)CSc1nc(N)c2c(C)c(C)sc2n1,0,0.3870938,6106 -270489,COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O,0,0.48517904,3520 -270498,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.32953498,8272 -270500,O=C(Nc1ccccc1C(F)(F)F)c1cccnc1,0,0.25302544,12511 -270522,C=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1,0,0.11951513,22035 -270532,Cc1ccc(-c2nsc3c(N4CCC(C(N)=O)CC4)ncnc23)cc1,0,0.4056139,5537 -270536,COCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,0,0.07073884,23850 -270547,CCOc1cc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O,0,0.14007828,20760 -270551,CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c1,0,0.24106231,13370 -270560,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1,0,0.1554751,19660 -270575,O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20368525,16039 -270588,O=C(c1ccco1)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.15950698,19379 -270608,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.11315489,22363 -270616,CC1(C)Cc2c(sc3ncnc(N)c23)CO1,0,0.45166248,4248 -270624,Cc1cccc2cc(CN(CCCO)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12,0,0.26660994,11652 -270627,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.07980517,23636 -270643,CSc1nc(C)cc(NC(N)=O)n1,0,0.25261655,12535 -270648,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccc1,0,0.17318274,18338 -270649,O=C(CN1CCC(n2nnc3ccccc32)CC1)NCc1cccs1,0,0.13576078,21072 -270658,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1,0,0.17210633,18421 -270709,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1,0,0.41448748,5252 -270723,O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1,0,0.18419676,17512 -270724,O=C(OC(C(=O)NCC1CCCO1)c1ccccc1F)c1ccco1,0,0.09956547,22956 -270732,COCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(F)c1,0,0.08334929,23550 -270748,Cc1ccc(F)cc1NC(=O)C1CCCN(c2ncccn2)C1,0,0.19807942,16462 -270763,COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1,0,0.37200776,6604 -270795,COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.20130388,16215 -270810,COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.46196967,4009 -270824,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1,0,0.053946137,24069 -270844,COc1ccc(Cl)cc1NC(=O)CCN1CCN(c2ccccc2C)CC1,0,0.3443603,7646 -270854,CC(C)(C)NC(=O)Cn1c(SCC(=O)NCc2cccs2)nc2ccccc21,0,0.18041953,17810 -270861,COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1,0,0.43142983,4752 -270863,CCOC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.2242,14539 -270877,COCCCn1c(SCC(=O)N(C)C)nnc1-c1ccccc1,0,0.13047814,21388 -270880,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1,0,0.31281298,9088 -270881,CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.3460269,7585 -270892,COCC(=O)NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1,0,0.14802065,20196 -270893,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2C1CC1,0,0.30335075,9543 -270900,COc1ccc(NC(=O)c2sc(SC)nc2N)cc1,0,0.3543677,7258 -270902,COc1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1,0,0.21143237,15396 -270907,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)C(C)(C)O2,0,0.056170017,24048 -270937,Cc1ccc2nc(/C(C#N)=N/O)[nH]c2c1,0,0.52629966,2768 -270945,COc1ccc(C(=O)Nn2c(C3CCC3)nc3ccccc3c2=O)c(OC)c1,0,0.32240298,8619 -270953,CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)Nc3ccccc3)cc2c1,0,0.26276982,11912 -270973,COc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1OC,0,0.23962112,13469 -270983,N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2,0,0.7714369,393 -271004,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.07995621,23629 -271020,Cc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.27011195,11410 -271039,CCn1nc(C)c(Oc2ccccc2O)c1C,0,0.5161748,2919 -271045,CC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O,0,0.086847305,23440 -271063,Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1,0,0.2047549,15942 -271073,CCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21,0,0.2474652,12927 -271079,CCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.23309185,13935 -271095,O=C(O)CCOc1ccc2c(c1)OCCO2,0,0.2155633,15116 -271105,CCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.29117477,10193 -271121,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCC1,0,0.17150697,18483 -271126,CCCCc1cc(O)c(CCCC)c(O)c1,0,0.3482481,7488 -271136,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.19779427,16489 -271151,COc1cccc(-n2c(C)nnc2SCC#N)c1,0,0.10514885,22724 -271201,CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1,0,0.3037965,9508 -271227,Cc1ccn(CC(=O)O)c(=O)c1,0,0.14305674,20535 -271228,O=C(O)c1coc2ccccc12,0,0.107821725,22601 -271233,CCNC(=O)c1nc[nH]c1C(=O)NCC,0,0.23280385,13954 -271258,CC(=O)C(Sc1nc(NC(C)(C)C)nc(N(C)C)n1)C(C)=O,0,0.24850634,12854 -271282,COc1ccc2[nH]c(=O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1,0,0.3465053,7566 -271287,CCOC(=O)CSc1nc2ccccc2n1CC(=O)NC(C)(C)C,0,0.15636833,19594 -271334,CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12,0,0.3254288,8461 -271345,COC(=O)CC1Sc2ccccc2NC1=O,0,0.17326957,18332 -271347,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.14913073,20122 -271359,CCN1C(=O)C2C(c3cccc(F)c3)NC(C)(C(=O)OC)C2C1=O,0,0.16092212,19282 -271383,COc1ccc(C(=O)N(CC(=O)NC(C)(C)C)c2ccc3c(c2)OCCO3)cc1OC,0,0.28851277,10330 -271387,CCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.115894794,22215 -271398,O=S(=O)(c1ccc(F)c2ccccc12)N1CCCCC1,0,0.25499752,12388 -271433,Cc1ccc(NCCNc2ccc(C)cc2)cc1,0,0.30922866,9240 -271440,Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)NC3CCCCC3)cc12,0,0.26268947,11919 -271448,CN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccccc2O)CC1,0,0.15856148,19455 -271456,COCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22327381,14600 -271475,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,0,0.15451208,19720 -271523,CCN(CC)C(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.10024222,22933 -271524,CC(C)c1nnc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)s1,0,0.22477373,14494 -271534,Cc1c(C(=O)O)c2cc(O)ccc2n1-c1ccccc1,0,0.22847441,14257 -271575,Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1C,0,0.26636374,11676 -271586,O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.18659627,17347 -271595,COc1cc2c(cc1OC)C(c1cccc(OC)c1OC)CC(=O)N2,0,0.66430473,1076 -271603,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccc(C)cc2)c1,0,0.1382195,20892 -271629,CC(=O)Nc1ccc(C(=O)CSc2nnnn2C(C)C)cc1,0,0.16791166,18758 -271657,O=C(NCCN1CCOCC1)c1cccs1,0,0.24327984,13215 -271694,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.06739094,23924 -271700,NC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccccc2)S1,0,0.2688646,11495 -271744,C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc21,1,0.8331143,182 -271748,CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.1552301,19682 -271756,CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N1,0,0.7425101,527 -271757,CCOC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.24470787,13130 -271768,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C1CC1,0,0.16803238,18748 -271772,COc1ccc(-c2cnc(N)n2CC2CCCO2)cc1,0,0.33031487,8241 -271781,Cc1cccc(C)c1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.26435798,11804 -271796,Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1,0,0.23198538,14008 -271797,CCCCCc1c(O)c2ccccc2[nH]c1=O,0,0.38667017,6120 -271798,Cc1cccc(C)c1NC(=O)C1CCCNC1,0,0.24000047,13440 -271832,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1,0,0.24181046,13321 -271845,COc1ccc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc1,0,0.19458795,16724 -271848,CCOc1ccc(OCC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.1578279,19513 -271889,CCOc1ccccc1C1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2,0,0.4710618,3794 -271931,COc1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.12252584,21876 -271933,N#Cc1cn(CC(=O)O)c2ccccc12,0,0.22899473,14206 -271957,CCNc1cc(=O)n(C)c(=O)n1C,0,0.15004317,20052 -271987,COCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20890898,15599 -272011,CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1OCC,0,0.3499117,7424 -272016,CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2ccccc2C1,0,0.29978916,9727 -272017,Cc1ccc(-n2c3c(cc(C(=O)O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.08148724,23592 -272018,C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O,0,0.5616956,2236 -272022,CCS(=O)(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.24073087,13391 -272028,Cc1cc(C)c2c(=O)[nH]n(C(C)C)c2n1,0,0.36276594,6938 -272041,CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2ccc(C)nc21,0,0.27159783,11331 -272047,CCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.2153141,15138 -272057,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NCC2CCCO2)no1,0,0.0907695,23304 -272064,CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1C,0,0.1363973,21022 -272068,COc1ccc(C(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.19027753,17056 -272072,Cc1cc2n(n1)C(c1ccccc1Cl)Nc1ccccc1-2,0,0.5259555,2777 -272085,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3873168,6099 -272100,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2,0,0.055926032,24051 -272103,Cc1cc(=O)n2[nH]c(-c3ccc(F)cc3)nc2n1,0,0.25249928,12542 -272111,COc1cccc(-c2nnn(CC(=O)Nc3ccc(C)cc3C)n2)c1OC,0,0.2523129,12556 -272112,CCCc1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1,0,0.26781106,11574 -272121,Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C,0,0.40066874,5687 -272199,O=C(NCc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3400066,7826 -272230,Cc1cccnc1Nc1nc(-c2ccc(O)cc2O)cs1,0,0.6370909,1319 -272276,CCCC(CCC(=O)OC)(C(=O)OCC)c1csc(N)n1,0,0.15140304,19966 -272286,Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1,0,0.31174642,9116 -272290,CC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1,0,0.10498276,22735 -272312,Cc1cc(C)cc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.4483826,4317 -272325,COC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.12686005,21601 -272362,COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.042626724,24119 -272409,CCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.26669487,11649 -272427,COc1ccc(CNC(=O)c2csnn2)cc1,0,0.18920688,17146 -272433,COc1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.13662289,21004 -272441,COc1ccccc1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.13864891,20856 -272480,CC1(C)OC(=O)C(=CNc2ccc(F)cc2)C(=O)O1,0,0.42125756,5044 -272513,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)CC1,0,0.17499292,18183 -272534,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1C,0,0.28330564,10613 -272558,CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21,0,0.058177847,24036 -272580,O=S(=O)(O)c1nnc2sc3ccccc3n12,0,0.27737072,10979 -272592,Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1,0,0.42905122,4822 -272646,CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.18535632,17426 -272671,CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N,0,0.23480321,13825 -272684,CCN(CC)c1ncnc2c1cnn2C,0,0.26054496,12051 -272693,Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,0,0.21033518,15475 -272699,COc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.2224457,14656 -272715,COCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22619778,14402 -272729,CC(=O)OC1CSc2nc3ccccc3n2C1,0,0.15028192,20034 -272736,CCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.22186708,14692 -272749,COC(=O)COc1cccc(-n2cnnn2)c1,0,0.09003478,23331 -272750,CCc1ccc2oc(-c3cc(N)ccc3O)nc2c1,0,0.5668068,2161 -272753,C=CCNC(=O)CN1C2CCCC1CC(NC(=O)c1ccccc1C)C2,0,0.17765959,18006 -272758,CCn1nnnc1SCC(=O)c1cc(OC)ccc1OC,0,0.16329888,19092 -272765,CCOc1cc(S(=O)(=O)NCCc2cccc(C)c2)c(OCC)cc1-n1cnnn1,0,0.31466663,9005 -272774,N#CCC(=O)N1CCCCCC1,0,0.20314598,16086 -272793,CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.17105436,18509 -272815,COC(=O)c1c(C(=O)OC)c2cc(C)ccn2c1Cl,0,0.38214344,6256 -272826,Cc1cc(-n2c(SCCC#N)nnc2-c2cccnc2)ccc1Cl,0,0.18807536,17237 -272828,COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1,0,0.10527877,22716 -272839,COc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1,0,0.17131189,18495 -272840,O=C(O)c1cc(-c2ccco2)[nH]n1,0,0.0719741,23822 -272862,N#CCN=C(c1ccccc1)c1ccccc1,0,0.48316064,3564 -272869,CC1CCN(C(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)CC1,0,0.25248343,12543 -272870,CCN(CC)C(=O)c1nc[nH]c1C(=O)N(CC)CC,0,0.23908415,13506 -272878,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)c1ccccc1,0,0.22678107,14367 -272913,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1,0,0.28208193,10705 -272921,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.24216704,13293 -272923,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.21790408,14969 -272945,CCCC(=O)O[C@H]1CC/C(C)=C\C=C(\[C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C,0,0.33900586,7872 -272949,CCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\C=C(\[C@@H](C)C(=O)OC)C(=O)[C@H]2[C@@H]1C,0,0.21382584,15238 -272952,CC(=O)Oc1c(C)c2c3c(c1OC(C)=O)[C@@H](C)CC[C@@H]3[C@@H](C)C[C@H]2C=C(C)C,0,0.7588307,442 -272962,c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1,0,0.5794648,1997 -272967,OCC#CCSc1nnc(-c2cccc3ccccc23)o1,0,0.31819567,8830 -272993,Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1,0,0.5731952,2075 -272997,CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.26275066,11916 -273005,COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OC1CCCC1,1,0.8766159,97 -273007,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OCC1CC1,1,0.8614508,128 -273029,Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.6280875,1415 -273034,CCOC(=O)CCCC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.52457255,2809 -273036,N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1,0,0.5538083,2340 -273065,Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(F)(F)F)cc3)c12,0,0.8233898,211 -273067,Cn1nnnc1Sc1ncnc2scc(-c3ccc(Cl)cc3)c12,0,0.8437989,163 -273079,CC(=O)N1CCN(c2ccc(NCc3cccc(C)c3)cc2)CC1,0,0.2583866,12188 -273080,COc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC,0,0.32871577,8305 -273086,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cc(F)cc2F)CC1,0,0.25426543,12432 -273120,CC(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1,0,0.39076898,5985 -273126,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.21416827,15215 -273145,O=C1[C@H](Cc2ccccc2)NCCCC[C@@H](c2ccco2)N1Cc1ccccc1,0,0.18800819,17243 -273146,O=C1[C@H](Cc2ccccc2)NCCCC[C@H](c2ccc(Cl)cc2)N1Cc1ccccc1,0,0.321189,8680 -273147,O=C1[C@H](Cc2ccccc2)NCCCC[C@@H](c2ccc(Cl)cc2)N1Cc1ccccc1,0,0.321189,8681 -273154,CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.44823852,4322 -273162,CCOC(=O)[C@]12Cc3cc(N(C)C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.40945733,5405 -273178,COc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.466098,3903 -273199,O=C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C1=C(N2CCCC2)COC1=O,0,0.40341195,5599 -273208,COc1ccc(C#Cc2c(C=O)n(C)c3ccccc23)cc1,1,0.7680814,403 -273209,COc1cccc(C#Cc2c(C=O)n(C)c3ccccc23)c1,1,0.7783974,364 -273213,COc1cccc(C#Cc2c(CO)[nH]c3ccccc23)c1,0,0.56696326,2160 -273217,COc1ccc(-c2cc3ccc(OC)cc3cn2)cc1,0,0.6860192,907 -273237,CN(C)c1ccc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc1,0,0.69938785,810 -273251,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccc(C(F)(F)F)cc1,0,0.36135495,6996 -273252,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc(C(F)(F)F)cc1,0,0.37575147,6447 -273254,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccco1,0,0.23151498,14041 -273263,N#Cc1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1,0,0.73613095,572 -273266,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1,0,0.29651767,9905 -273275,COC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.26876843,11504 -273312,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5cc[nH]c5c4)ccc3n2C)c1,0,0.16686754,18835 -273315,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)c1,0,0.42894685,4824 -273318,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)cc1,0,0.33475164,8063 -273324,COc1ccccc1-c1oc2ccccc2c1-c1ccc2c(c1)OCO2,0,0.81412727,241 -273335,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CC2(O)CCCCC2)cc1,0,0.7783206,365 -273349,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]cc(C=O)c45)ccc3n2C)c1,0,0.37301406,6551 -273376,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cnc(OC)nc4)cc23)cc1,0,0.414476,5253 -273389,COC(=O)c1c(-c2ccc(OC)cc2)sc2cc3c(cc12)OCO3,0,0.5664297,2166 -273408,COCc1ccc(-c2c(-c3ccccc3OC)sc3cc4c(cc23)OCO4)cc1,0,0.7000626,803 -273419,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC(C)(C)O)cc1,0,0.6851561,914 -273437,N#Cc1ccc(C(=O)OC2(c3cc4ccccc4c(=O)o3)CCCCC2)cc1,0,0.59282714,1838 -273471,COc1cccc(-c2ncc3ccccc3c2COC(=O)N(C)C)c1,0,0.5487315,2420 -273483,Fc1cc(F)cc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1,0,0.815578,234 -273488,O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1,0,0.79210603,315 -273504,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.8356566,177 -273524,NC1(C#Cc2ccc3oc(=O)c(-n4cc(C5(O)CCCCC5)nn4)cc3c2)CCCCC1,0,0.2072727,15740 -273534,COc1cc2cc(CCCOC(=O)c3ccc4c(c3)OCO4)oc(=O)c2cc1OC,0,0.44093043,4515 -273543,COc1ccc(-c2c(-c3ccc(C#N)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.7860168,336 -273555,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1,0,0.45580927,4141 -273565,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cc(F)cc(OC)c4)cc23)cc1,0,0.57699347,2029 -273577,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(N(C)C)nc4)cc23)cc1,0,0.5667103,2163 -273587,NC(=O)c1nc[nH]c1C(=O)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1,0,0.28227034,10688 -273594,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.23261514,13960 -273598,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCCNC(=O)c2[nH]cnc2C(=O)Nc2cccc(C)c2)c1,0,0.22661239,14376 -273689,Nc1nc2ccccc2s1,0,0.1896855,17097 -273697,NC(=O)c1cccc([N+](=O)[O-])c1,0,0.3283001,8321 -273702,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.1440476,20472 -273703,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.1166389,22174 -273710,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.14213814,20594 -273717,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.09600602,23090 -273725,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.17355771,18303 -273727,Cc1ccc(CN2CC(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.18328367,17558 -273731,C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.20526871,15896 -273742,CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.20675462,15778 -273750,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N12,0,0.332565,8151 -273764,CCCNC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(C#N)cc1,0,0.1776395,18008 -273766,CCCNC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc2ccccc2n1,0,0.25915927,12148 -273776,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.15817477,19488 -273783,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.15670118,19571 -273846,Nc1ccc(Br)cc1,0,0.30726743,9336 -273860,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(C)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.2689824,11486 -273873,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.16575684,18911 -273877,CC(C)C(=O)Nc1cccc2nsnc12,0,0.20658483,15790 -273889,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(Br)cc1,0,0.28599513,10449 -273897,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccccc1,0,0.2811225,10759 -273907,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.2516277,12607 -273926,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.22995389,14142 -273928,CCC(CO)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.49726677,3279 -273936,CCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.49450168,3331 -273940,CCC(CO)Oc1cc(NC(=O)c2ccccc2F)c2ncn(C(C)C)c2c1,0,0.5585321,2274 -273982,CCC(CO)Oc1cc(NCc2ccc(C(C)(C)C)cc2)c2ncn(C(C)C)c2c1,0,0.5895963,1876 -274002,C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.21272595,15315 -274004,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCCC1CCCC1,0,0.16347967,19078 -274012,CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1[C@H](C)CC,0,0.124903634,21720 -274017,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1[C@H](C)CC,0,0.14184399,20626 -274026,CCSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.16451463,19002 -274028,C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21,0,0.6710679,1032 -274044,Cc1nc2ncnn2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C,0,0.53369945,2645 -274073,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1,0,0.21016857,15493 -274081,Cc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1,0,0.39371687,5891 -274083,O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.16466701,18993 -274087,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3OC)C2)cc1OC,0,0.6524375,1173 -274098,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ncccc4c3)C2)cc1OC,0,0.79173344,316 -274107,COc1ccc([C@H]2CC(=O)C=C(c3ccc4ccccc4c3)C2)cc1OC,0,0.6645556,1072 -274117,COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3F)C2)cc1OC,0,0.57066464,2109 -274127,O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.59900266,1748 -274164,O=C(NCc1ccccc1Cl)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.549845,2404 -274183,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(-c3ccccc3)c(F)c1)C2,0,0.18455414,17486 -274195,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.15865116,19451 -274197,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.18688495,17321 -274213,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.252314,12555 -274214,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.17541091,18152 -274216,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.6337284,1345 -274226,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC)c(OC)c1)C2,0,0.13116336,21354 -274269,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.3369142,7970 -274276,C[C@@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccc(Cl)cc4[C@@H]3N2C1=O,0,0.6375928,1311 -274281,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.25172064,12598 -274309,CC(C#N)CCC#N,0,0.29061574,10224 -274315,CNc1ccc([N+](=O)[O-])cc1,0,0.3711787,6643 -274321,CCCNC(=O)C(Cc1ccc(I)cc1)NC(=O)c1ccc(C#N)cc1,0,0.19726029,16538 -274323,Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1,0,0.7953587,299 -274325,Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2,0,0.65092885,1191 -274348,OCC(CBr)(CBr)CBr,0,0.32085308,8700 -274354,O=[N+]([O-])c1c2ccccc2cc2ccccc12,0,0.6706017,1037 -274356,C/C(C=O)=C/c1ccccc1,0,0.52304095,2832 -274370,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,0,0.50548536,3129 -274394,CC1(C)CC(=O)C=C(c2ccc(OC(F)(F)F)cc2)C1,0,0.21921967,14888 -274401,O=C1C=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccc(F)cc2)C1,0,0.48486105,3527 -274406,O=C1C=C(c2cc3ccccc3s2)C[C@@H](c2ccc(F)cc2)C1,0,0.69976324,805 -274407,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F,0,0.66503567,1069 -274413,O=C1C=C(c2cc(F)ccc2F)C[C@@H](c2ccc(F)cc2)C1,0,0.597296,1770 -274422,COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F,0,0.5309719,2683 -274426,O=C1C=C(c2cc(Cl)cc(Cl)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.4885316,3446 -274431,Cc1cc(C)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1,0,0.6179723,1524 -274441,COc1ccc([C@H]2CC(=O)C=C(c3ccc(CNC(=O)OC(C)(C)C)cc3)C2)cc1,0,0.31621042,8922 -274458,CCc1ccccc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,0,0.5589397,2268 -274474,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccn1,0,0.21579447,15105 -274498,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccc(F)cc1,1,0.3730748,6547 -274508,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.31874475,8800 -274534,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.3456388,7599 -274560,O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.24070166,13394 -274610,COc1ccc(CN(C)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1OC,0,0.17965041,17860 -274627,COc1ccc(CN(C)C(=O)Cn2ccc(N)nc2=O)cc1OC,0,0.14844225,20165 -274662,c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2,0,0.41082597,5371 -274663,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O,0,0.4539862,4184 -274689,CC(C)=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,0,0.6086473,1629 -274693,CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O,0,0.40218383,5634 -274695,COC(C)(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.5157171,2926 -274714,CCC(C)(O)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.3148439,8997 -274717,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,0,0.20420599,15997 -274726,COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc(O)c3oc2c1,0,0.41509524,5233 -274772,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,0,0.17845666,17944 -274776,O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)Nc1cccc(O)c1,0,0.34295478,7715 -274790,c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3,0,0.2685635,11517 -274825,CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1,0,0.15319039,19828 -274850,COCCSc1ccccc1C(=O)Nc1nncs1,0,0.21198831,15355 -274863,CSc1nncc(-c2ccc(F)cc2)n1,0,0.24878588,12832 -274884,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1,0,0.23112082,14068 -274888,COc1ccc(CCNC(=O)c2c(O)c3c([nH]c2=O)CCCC3)cc1,0,0.34581703,7595 -274990,CC(O)C(O)C(O)C(O)C1NCCS1,0,0.36694407,6784 -275010,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1,0,0.12612584,21650 -275041,CN(C)CCN1CC(C(=O)O)CC1=O,0,0.15493354,19702 -275044,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OCC)C2,0,0.25696608,12264 -275070,Cc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)cc1,0,0.25990847,12091 -275090,Cc1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1,0,0.5123602,2993 -275093,COc1c(Br)cc(Br)cc1C(=O)O,0,0.112865984,22377 -275101,O=C(O)CCCC(=O)OCCc1cc2ccccc2c(=O)o1,0,0.19669631,16576 -275126,COc1ccccc1-c1sc2ccccc2c1-c1ccc(O)cc1,1,0.83735114,175 -275134,O=C1c2ccccc2/C(=C\c2ccc3[nH]ccc3c2)N1c1ccccc1,0,0.7709968,394 -275144,COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1,0,0.8845973,87 -275146,c1ccc(-c2cc3ccccc3cn2)cc1,0,0.4334276,4702 -275178,COc1ccc2sc(-c3ccc(SC)cc3)c(-c3ccc(O)cc3)c2c1,0,0.87008405,109 -275225,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)c1,0,0.5564031,2311 -275233,Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC1CC1)C(C)C,0,0.088475704,23379 -275247,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1,0,0.1142739,22300 -275266,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.13298334,21249 -275291,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.20940179,15564 -275314,CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1C,0,0.24409978,13167 -275318,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.14181678,20629 -275319,CC(=NNC(=O)c1cc(C)oc1C)c1ccc(Br)s1,0,0.6027317,1709 -275331,COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.14442483,20444 -275353,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCc1ccccc1,0,0.19232307,16904 -275361,CCN(C(=O)CSc1nccc(=O)[nH]1)c1cccc2ccccc12,0,0.25456312,12417 -275362,CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.171644,18467 -275363,CCN(C(=O)CSc1nccc(=O)[nH]1)C1CCCCC1,0,0.093858704,23184 -275365,Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14735584,20235 -275368,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.29491627,9993 -275369,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)c(OC)c1,0,0.05743687,24038 -275375,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.035634257,24127 -275376,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.09370655,23192 -275390,COc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(OC)c1,0,0.10444683,22758 -275415,O=C(COC(=O)COc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11473048,22272 -275421,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)N1CCCCCC1,0,0.10648449,22666 -275427,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CCCc3ccccc32)cc1,0,0.25495887,12392 -275433,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2)C1,0,0.2742422,11173 -275475,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NC1CCS(=O)(=O)C1,0,0.14040196,20742 -275484,Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c2ccccc2n1,0,0.37792048,6380 -275501,O=S(=O)(Nc1ccccc1N1CCOCC1)c1c(F)cc(F)cc1Br,0,0.24068403,13397 -275530,O=S(=O)(Nc1ccccc1N1CCOCC1)c1cccs1,0,0.17763188,18009 -275533,COc1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OCc1c(C)noc1C,0,0.55824405,2281 -275537,Cn1cccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.10239149,22832 -275548,O=S(=O)(c1cccc(F)c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.43948027,4552 -275577,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1,0,0.32282943,8604 -275601,CC(=O)c1ccc(N2CCN(C(C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.29814348,9820 -275608,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.16582543,18904 -275613,COc1cc(CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.14974481,20084 -275622,Cc1ccc(S(=O)(=O)N2CCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1C,0,0.12005393,21997 -275636,Cn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.11702507,22152 -275653,NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19920628,16373 -275663,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)c2)CC1,0,0.0722993,23815 -275664,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3ccccc3F)cc2)cc1,0,0.469371,3829 -275670,Cc1nc(NC(=O)COC(=O)C2CC2C)c(Cl)cc1Cl,0,0.17804113,17972 -275680,CC(=O)NC(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1,0,0.07619352,23733 -275686,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.13527256,21101 -275687,COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.17134012,18492 -275693,O=C(CNC(=O)c1n[nH]c2ccccc12)Nc1cc(Cl)ccc1Cl,0,0.2616246,11985 -275708,CCOc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC,0,0.21944803,14867 -275732,O=C(NNC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2,0,0.38618526,6130 -275736,CC1CC1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.24532862,13079 -275738,CCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)NC1C,0,0.22232607,14664 -275739,CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.29804873,9828 -275749,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.21189085,15363 -275767,CSc1ncccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.33339956,8124 -275779,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CN2CCCC2)o1,0,0.151727,19941 -275801,CC(NCC(=O)NCC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1,0,0.14136201,20672 -275808,CC(C)OCc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1,0,0.09234901,23242 -275812,O=C(Cc1ccccc1)NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.1906701,17026 -275819,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1F,0,0.19588265,16636 -275829,CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncnc2sccc12,0,0.27613983,11059 -275834,CC(C)n1ncc2c(C(=O)NCCOc3ccccc3F)cc(C3CC3)nc21,0,0.30652976,9372 -275849,CCN(C(=O)CSc1nc(C)cc(=O)[nH]1)C1CCCCC1,0,0.08802858,23393 -275873,COc1cc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)ccc1O,0,0.17710416,18041 -275910,COc1ccccc1CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.12524271,21704 -275914,Cc1cc(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c(C)n1C,0,0.20962712,15544 -275931,CC(NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc(F)cc1F,0,0.13039917,21392 -275941,CC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1,0,0.044593424,24113 -275959,O=C(c1cc(Cl)ccc1O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.39180312,5953 -275960,N#Cc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1,0,0.1160455,22211 -275969,O=C(COC(=O)c1ccccc1OCc1ccccc1Cl)NCC1CCCO1,0,0.17187811,18443 -275981,COC(=O)c1cccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1,0,0.28499016,10506 -275986,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CC2)cc1,0,0.17547603,18148 -275993,CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1,0,0.2595965,12124 -276009,CC1CC(C)CN(C(=O)CSc2nnc3ccccn23)C1,0,0.08304526,23559 -276011,CC(C)Cn1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06505522,23958 -276015,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15434738,19736 -276024,Cc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1O,0,0.117707044,22119 -276031,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.2005323,16263 -276047,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1,0,0.20520093,15905 -276050,N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.10850097,22562 -276087,O=C(CSc1ccccc1F)NCCN1C(=O)CSC1=O,0,0.088134214,23389 -276095,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2C)c1,0,0.20218438,16152 -276096,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.119803876,22015 -276102,Cc1cc(C(=O)NN=Cc2c(C)[nH]c3ccccc23)c(C)o1,0,0.71386015,704 -276122,CCCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18648659,17353 -276157,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.2821261,10700 -276163,CCN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.4231855,4982 -276193,COc1ccccc1CNC(=O)COC(=O)/C=C/c1ccc2ccccc2n1,0,0.27989694,10831 -276195,COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.31420332,9027 -276200,C/C=C/c1ccc(OCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.27524418,11110 -276201,COc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1Cl,0,0.23242696,13978 -276206,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(N)c2)cc1,0,0.44270462,4464 -276207,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)C1C,0,0.09553364,23113 -276229,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1-n1cnnn1,0,0.28616637,10441 -276239,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)c1C,0,0.2600521,12079 -276267,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1,0,0.44292814,4455 -276279,CC(C)CCC1(C)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.09506768,23133 -276282,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1,0,0.20300652,16096 -276309,CCN(C(=O)COC(=O)c1ccc(SC)cc1OC)C1CCS(=O)(=O)C1,0,0.13907863,20832 -276310,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNS(=O)(=O)c2cccc(C)c2)cc1,0,0.1978144,16485 -276328,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N(C)Cc3ccccc3)CC2)cc1,0,0.1832391,17564 -276357,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(F)cc1,0,0.10854377,22560 -276384,O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.14884384,20139 -276387,CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)c1ccccc1,0,0.29578102,9940 -276389,Nc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1,0,0.18856776,17204 -276411,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Cl,0,0.10168188,22861 -276436,Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NCC(C)c3ccccc3)CC2)cc1,0,0.12192582,21902 -276444,CC1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3cccs3)ccc2Cl)CC(C)O1,0,0.1668134,18843 -276450,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)c1,0,0.28736904,10388 -276457,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1OC,0,0.18813077,17231 -276461,CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.09326624,23205 -276475,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)CC(C)O1,0,0.096864395,23056 -276487,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.22818962,14275 -276512,CCSc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1,0,0.08627544,23470 -276513,CCCN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.17212066,18418 -276521,Cc1noc(C)c1CSCC(=O)Nc1ccc(C#N)c(Cl)c1,0,0.26905656,11485 -276523,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCC(C)(C)N1CCOCC1,0,0.09529282,23122 -276526,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2cccs2)cc1,0,0.14820446,20182 -276534,Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1,0,0.26894966,11488 -276549,CCCC(=O)Nc1cc(OCC)c(NC(=O)NC2CCCCC2)cc1OCC,0,0.18997808,17077 -276570,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OC1CCCCC1=O,0,0.2068453,15772 -276597,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)N(C)C)cc1,0,0.29386243,10050 -276618,CCOC(=O)c1ccc(NC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18848275,17209 -276642,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccnc2Cl)C1,0,0.12328742,21821 -276649,O=C(COC(=O)c1ccccc1C(F)(F)F)NC(=O)NCc1ccco1,0,0.12711297,21585 -276650,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1,0,0.15374385,19787 -276659,CCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1,0,0.505009,3135 -276660,C=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1C1CC1,0,0.10033325,22927 -276690,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc(Cl)cc1Cl,0,0.25419667,12438 -276710,O=C(COC(=O)CNC(=O)c1ccc(F)cc1)NC1CCCc2ccccc21,0,0.0954551,23118 -276766,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1,0,0.20664108,15785 -276768,CCOc1ccccc1C(=O)N[C@H](C(=O)NNC(=O)c1cccs1)C(C)C,0,0.10310697,22809 -276788,Cc1cccc(C(C)C)c1NC(=O)CSc1ncnc2[nH]ncc12,0,0.31123057,9137 -276797,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1,0,0.18685856,17325 -276801,O=C1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)=NN1,0,0.12644425,21628 -276802,Cc1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.22045535,14787 -276814,COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.26734635,11598 -276843,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCCO1,0,0.19875206,16401 -276846,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NC1CC1,0,0.12076597,21957 -276859,O=C(COC(=O)c1cccnc1Cl)NC(=O)c1ccc(OC(F)F)cc1,0,0.17628604,18087 -276862,CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC1CCCCC1,0,0.09679568,23061 -276871,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(F)(F)F)c(=O)n(C)c1=O,0,0.07281144,23805 -276878,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC1CCS(=O)(=O)C1,0,0.12972909,21434 -276884,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.18243644,17639 -276893,Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)nc(C)c1C,0,0.28170994,10721 -276906,O=C(NC1=NCCS1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14102735,20700 -276912,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)C1=O,0,0.16221327,19173 -276913,Cc1ccc(C(=O)NNCC(=O)Nc2ccc(Cl)cc2F)cc1,0,0.24338149,13211 -276916,O=C(COc1ccc(F)cc1)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.10983014,22499 -276924,O=C(NC(=S)NC1CCC(O)CC1)c1ccco1,0,0.405507,5544 -276936,CN(CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.10885049,22553 -276939,CN1CCCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.10600322,22685 -276943,COc1cccc(C(=O)N(C)Cc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1,0,0.26372364,11843 -276959,CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.17149673,18484 -276960,Cc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1[N+](=O)[O-],0,0.1284343,21501 -276968,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CC1,0,0.1098492,22498 -276969,CC1CC(C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1,0,0.09432728,23167 -276970,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.105376996,22710 -276982,O=C(COC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)NC1CC1,0,0.13199812,21307 -276995,Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12,0,0.35097477,7379 -277011,CCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.09139976,23282 -277026,Cc1ccc(NC(=S)NC(=O)C2CCCC2)c(Br)c1,0,0.35919222,7078 -277027,O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCc1ccco1,0,0.26920262,11473 -277038,CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccccc2)CC1,1,0.12768795,21547 -277054,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.0651758,23955 -277068,Cc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)no1,0,0.11537106,22238 -277074,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2Cl)CC1,0,0.29558304,9957 -277077,Cc1cnc(C(=O)OCC(=O)NC(C)c2ccccc2)cn1,0,0.13687111,20986 -277081,CC1CCN(C(=O)COC(=O)c2cncc(Br)c2)CC1,0,0.10656164,22659 -277092,CC(=O)OC1[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@@H]3C=C(C)C)OC[C@@H](O)[C@@H]1O,0,0.7313967,605 -277096,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0,0.084923275,23508 -277101,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.0939304,23181 -277113,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.07074548,23849 -277122,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C,0,0.04815597,24101 -277124,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.15916583,19410 -277129,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.101828426,22851 -277131,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.67477214,995 -277141,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.20194708,16164 -277144,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.19287121,16859 -277152,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.08697808,23435 -277155,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.08718025,23427 -277170,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.15830211,19480 -277174,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.08026607,23614 -277185,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.19287121,16860 -277194,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0,0.06686083,23932 -277206,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.11947555,22036 -277234,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.10380069,22782 -277239,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO,0,0.12300127,21841 -277264,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)O1,0,0.08710936,23429 -277278,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1,0,0.096400775,23072 -277297,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.08688477,23438 -277339,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.10320854,22803 -277357,CC(C)(C)[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.07188274,23827 -277391,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.105325066,22714 -277417,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1,0,0.054185327,24068 -277424,O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.101738095,22857 -277446,O=C(C[C@H]1C/C=C\CCCC(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.07107813,23844 -277447,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.075047456,23755 -277451,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.06891613,23885 -277470,C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.5583196,2277 -277477,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.23282528,13951 -277478,C=CC[C@@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.11393733,22321 -277496,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.124703705,21734 -277497,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.15335554,19818 -277532,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.124703705,21735 -277536,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.07691629,23720 -277544,C[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.14273454,20558 -277552,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.087088786,23431 -277554,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.106552675,22660 -277557,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.14405589,20470 -277564,O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.18478909,17467 -277568,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO,0,0.116420664,22183 -277585,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.07982594,23634 -277588,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O,0,0.13376977,21211 -277627,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.09566503,23108 -277631,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11859294,22073 -277632,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O,0,0.06834092,23905 -277657,Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.3353424,8032 -277679,CCCN1C(=O)C(=O)c2cc(Cl)ccc21,1,0.6761936,986 -277707,CON(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C,0,0.19095208,17006 -277710,COc1cc(C2=CN(Cc3ccccc3)CCC2=O)cc(OC)c1OC,0,0.47908884,3635 -277715,CON(C)C(=O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C,0,0.33987427,7833 -277746,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,0,0.6953442,834 -277751,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,0,0.11671443,22172 -277759,C[C@@H]1CCC2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4,0,0.3610388,7008 -277762,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1,0,0.18545894,17417 -277786,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.10461336,22754 -277791,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.113416605,22351 -277811,COc1cc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cc(OC)c1OC,0,0.6763308,984 -277817,CN(C)c1ccc(-c2cc(=O)c3cc(C#CCCO)ccc3o2)cc1,1,0.617992,1523 -277828,COC(=O)c1c(-c2ccc(N(C)C)cc2)sc2ccc(OC)cc12,1,0.66473585,1071 -277833,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCO)c1,0,0.76785636,404 -277858,COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCCO)c2cc1OC,0,0.4422772,4485 -277872,Cc1ccc(CNC(=O)c2c(-c3ccccc3)sc3ccccc23)o1,0,0.41254428,5303 -277898,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2c(cccc2N(C)C)C1=O,0,0.37441388,6495 -277899,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(N(C)C)cc2C1=O,0,0.31088388,9157 -277920,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.18660454,17344 -277940,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.2145715,15189 -277967,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O,0,0.19738482,16530 -277973,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.30520663,9444 -277976,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O,0,0.27324465,11235 -278012,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.12412909,21773 -278019,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.32332805,8583 -278024,CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.19681518,16566 -278035,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(C)(=O)=O,0,0.33967024,7840 -278043,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.21298373,15297 -278048,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(cccc2N(C)C)C1=O,0,0.19719537,16543 -278050,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.30590376,9406 -278067,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2,0,0.15874077,19444 -278072,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.21807204,14961 -278076,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.36698234,6779 -278090,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.5348368,2621 -278116,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.10663198,22653 -278123,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.116153866,22205 -278141,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.10729884,22623 -278144,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09746325,23030 -278163,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2,0,0.28961623,10273 -278169,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1008268,22899 -278189,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2c(C)noc2C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.15937807,19388 -278192,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)CCC(F)(F)F)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.40408555,5581 -278203,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.06797459,23912 -278214,CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.19414836,16765 -278249,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.21703343,15023 -278273,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.096983455,23052 -278292,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.36607146,6810 -278294,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1657686,18909 -278327,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13721131,20958 -278328,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.40562487,5535 -278363,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.09220556,23248 -278380,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.13566563,21075 -278392,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.2606534,12042 -278399,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CCCCC1,0,0.10838761,22565 -278441,O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.33629724,8000 -278478,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C3=O)cc1,0,0.27371454,11205 -278489,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.19635606,16603 -278548,Cc1ccc(NC(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1,0,0.16368,19059 -278576,CCC(C)c1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.20157573,16192 -278577,O=C(COc1ccc(Cl)cc1)NC1CCSC1=O,0,0.12390301,21789 -278605,Cc1ccc2c(c1)nnn2C1CCN(C(=O)C2CCCCC2)CC1,0,0.20520288,15904 -278649,CC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1csnn1,0,0.13623294,21034 -278659,COC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.100482196,22916 -278675,CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1,0,0.15813242,19493 -278690,Cc1cc(OCC(=O)NCCCN2CCOCC2)cc(C)c1Cl,0,0.17833002,17957 -278692,Cc1cnc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cn1,0,0.30789852,9300 -278703,CCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.1034656,22795 -278708,COC(=O)c1nc(-c2ccccc2)n[nH]1,0,0.16801178,18750 -278760,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.18122502,17745 -278775,CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1,0,0.2587791,12166 -278789,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C(C)=O)CC1,0,0.16176103,19221 -278792,CC(C(=O)N1CCN(C=O)CC1)N1C(=O)c2ccccc2C1=O,0,0.18269566,17611 -278799,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.24345638,13206 -278801,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccnc1,0,0.3308985,8220 -278817,COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C,0,0.19698805,16558 -278821,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1)NCC1CCCO1,0,0.17768505,18001 -278828,CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1,0,0.11273618,22382 -278848,COC(=O)c1nc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC,0,0.29199535,10144 -278850,CSc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.24037002,13417 -278861,COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1,0,0.3656548,6825 -278873,CCC(=O)Nc1cccc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1,0,0.19204125,16934 -278876,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.10675012,22647 -278880,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08341479,23547 -278902,CCC(c1nnnn1CCC(C)C)N1CCC(C(N)=O)CC1,0,0.10686168,22644 -278928,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O,0,0.12530689,21699 -278929,CN(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.3077839,9307 -278936,Cn1ncc(N)c1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.26118213,12013 -278949,CCCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,1,0.10403391,22770 -278989,COC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1,0,0.063841514,23971 -279009,Cc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1,0,0.29715595,9871 -279019,O=c1c2c([nH]c3ccc(Br)cc13)CCCC2,0,0.40443844,5575 -279055,O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Nc2ccccc2N2CCCC2)cc1,0,0.25912723,12150 -279061,O=C(/C=C/c1cccs1)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.4688237,3845 -279079,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.3446809,7638 -279085,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1ccncc1,0,0.07730547,23707 -279102,Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1,0,0.29714948,9873 -279103,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1,0,0.22878608,14222 -279110,COc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1OC,0,0.18156812,17718 -279111,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)CC1,0,0.41432443,5258 -279121,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.32400247,8540 -279128,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1O,1,0.2488066,12830 -279147,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(CNC(C)=O)cc1,0,0.20733517,15733 -279156,COc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)Nc1cc(C)ccc1Br,0,0.31926048,8770 -279161,NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.14964402,20092 -279221,COc1ccc(OC)c(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1,0,0.46913812,3837 -279223,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cncc(Br)c2)c1,0,0.13582994,21060 -279268,O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Br)s1,0,0.31815436,8834 -279283,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2n1,0,0.14265476,20564 -279292,COc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)c(OC)c1,0,0.1375679,20940 -279308,O=C(COC(=O)CCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.16560943,18929 -279321,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.088753246,23373 -279347,CC1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC(C)O1,0,0.098574474,22987 -279348,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccc2c(c1)OCO2,0,0.13052161,21386 -279369,COc1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.16316956,19098 -279374,Cc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)o1,0,0.12098162,21943 -279385,Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.15158561,19949 -279388,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC,0,0.26541752,11738 -279404,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)C1,0,0.46573865,3917 -279405,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.14540076,20371 -279406,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1Br,0,0.16764043,18778 -279414,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1OC,0,0.094959065,23140 -279423,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)C2=O)cc1,0,0.64067125,1279 -279426,Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.20096375,16238 -279447,CSc1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.3594483,7069 -279448,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1,0,0.26589355,11708 -279456,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncccn1,0,0.14785753,20211 -279464,O=C(CSc1cccc[n+]1[O-])Nc1ccccc1C(F)(F)F,0,0.30440018,9485 -279517,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.1055957,22701 -279522,CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.09625505,23080 -279525,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2C(C)CCCC2C)c1,0,0.083718985,23535 -279539,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.19641235,16598 -279555,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl,0,0.11832653,22087 -279560,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2,0,0.18278374,17604 -279582,Cc1ccccc1-c1nnc(SCC(=O)Nc2cccnc2Cl)o1,0,0.24386895,13180 -279586,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.15091808,20002 -279587,COc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)cc1,0,0.22274387,14634 -279595,CCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.30459762,9474 -279623,Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)s1,0,0.4229565,4990 -279647,COC(=O)c1ccc(CN=C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.367899,6748 -279649,COc1cc(C(=O)NC(=S)N2CCN(C)CC2)cc(OC)c1OC,0,0.39375144,5890 -279674,O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.5203971,2865 -279688,O=C(NN=Cc1ccc(F)c(F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.3525102,7332 -279689,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.07403678,23781 -279695,CCc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1,0,0.15824024,19485 -279705,O=C(NCc1cccnc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.17565729,18131 -279708,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.3250416,8483 -279730,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1,0,0.24233396,13282 -279747,CC1CCCC(C)N1C(=O)COC(=O)c1cncc(Br)c1,0,0.106685616,22650 -279755,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.15920387,19405 -279758,O=C(COC(=O)c1cc(Br)ccc1O)NC12CC3CC(CC(C3)C1)C2,0,0.23485303,13817 -279773,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl,1,0.6775625,971 -279781,Cc1ccc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.38127318,6283 -279793,Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.25227055,12559 -279796,CCOC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,1,0.3480565,7497 -279800,Cc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O,0,0.20735195,15730 -279805,COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18593505,17387 -279824,CCOc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.16872518,18701 -279850,COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)CC2)cc1,0,0.13274375,21273 -279852,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.0960198,23087 -279859,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C)s2)cc1,0,0.13447537,21159 -279861,Cc1cccc(OCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c1C,0,0.21127504,15405 -279877,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCC(c1ccco1)N(C)C,0,0.09858518,22985 -279880,COc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1Cl,0,0.4026583,5628 -279881,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.16739419,18797 -279899,CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O,0,0.2646112,11782 -279903,Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1,0,0.20789908,15677 -279910,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCOCC1,0,0.14131859,20676 -279916,CN(C(=O)C1CCCCN1S(=O)(=O)c1ccccc1)c1ccccc1,0,0.19069813,17024 -279930,CC1CC(C)CN(C(=O)COc2cccnc2[N+](=O)[O-])C1,0,0.11476296,22270 -279933,C[C@@H](C(=O)Nc1nccs1)N1C(=O)C2CC=CCC2C1=O,0,0.123920165,21787 -279983,COc1ccccc1NC(=O)/C(N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1)=C(\C)O,0,0.21306522,15287 -280001,CC1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.30713022,9341 -280003,Cc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1Cc1ccccc1,0,0.11868191,22070 -280007,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC2CC2)c1,0,0.10961529,22512 -280012,CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.100927874,22893 -280015,CC(=O)Nc1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1,0,0.1608585,19290 -280018,O=C(CCCOc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.20576678,15858 -280032,COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.26574668,11719 -280033,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N3CCOCC3)c2C)cc1,0,0.1591672,19409 -280054,CC(OC(=O)c1c(F)cccc1F)C(=O)NCCC1=CCCCC1,0,0.10356723,22790 -280063,COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)CC2,0,0.30031258,9705 -280065,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09381756,23186 -280075,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1N1CCOCC1,0,0.34251037,7732 -280089,COc1cccc(CC(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.3335109,8116 -280090,CN(C(=O)CSc1nncc2ccccc12)c1ccccc1,0,0.23155914,14037 -280095,CC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,0,0.1838365,17526 -280128,COc1ccc(OC)c(NC(=O)COC(=O)CCNc2ccccc2OC)c1,0,0.14212747,20596 -280142,Cc1ccc(C)c(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.07385624,23783 -280163,COc1cc(NC(=O)CCCn2c(=O)oc3ccccc32)cc(OC)c1,0,0.17059734,18550 -280179,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)cc2nc1CC,0,0.44621685,4372 -280197,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0,0.2770544,10998 -280200,CC1CC1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11748215,22130 -280204,COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c([N+](=O)[O-])c1,0,0.18142822,17731 -280221,NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.18814856,17227 -280223,Cc1csc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1,0,0.23842525,13557 -280233,COc1ccc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1,0,0.19823161,16442 -280247,Cc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c(C)o1,0,0.19290976,16853 -280257,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.075958624,23739 -280293,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.2422627,13285 -280295,CCOc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1,0,0.10614547,22679 -280302,CN(CC(=O)NCc1ccco1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.13157396,21328 -280328,O=C(NC1CC1)c1cccc(NC(=O)c2cnn(-c3ccccc3)n2)c1,0,0.29887408,9781 -280330,Cc1cccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)s2)c1,0,0.17684919,18056 -280341,NC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,0,0.11353553,22344 -280348,COc1ccccc1NCC(=O)NC(=O)NC1CCCCC1,0,0.23065937,14095 -280353,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.18858719,17201 -280362,CCN(C(=O)COc1ncnc2ccccc12)C1CCCCC1,0,0.17291954,18361 -280368,NC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.47900984,3637 -280391,CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1,0,0.1413357,20673 -280430,Cc1cnc(C(=O)OCc2cc(=O)n3c(C)cccc3n2)cn1,0,0.18135498,17737 -280434,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1,0,0.34322268,7697 -280437,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.19392447,16779 -280441,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.18083856,17775 -280461,Cc1ccc(S(=O)(=O)CCC(=O)Nc2sccc2C(N)=O)cc1,0,0.2254868,14452 -280466,O=S(=O)(Nc1ncnc2sccc12)c1cccc(F)c1,0,0.2531124,12506 -280469,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccccn2)cs1,0,0.37723854,6401 -280472,COc1ccc(Cl)cc1C(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1,0,0.25089246,12666 -280482,NC(=O)Nc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.22947045,14185 -280486,CC(OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.2516168,12609 -280494,O=C(COc1ccc(-c2nnco2)cc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.15158458,19950 -280506,COc1ccccc1NC(=O)CSc1nncs1,0,0.25358084,12478 -280526,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.16214813,19181 -280530,CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1534621,19811 -280533,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.17271997,18375 -280543,CC(=O)c1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.12365455,21801 -280546,COc1cc(C(=O)NNC(=O)CCOc2ccccc2C)cc(OC)c1OC,0,0.24416918,13161 -280550,O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1,0,0.31900573,8787 -280555,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1,0,0.16651733,18858 -280569,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1OC,0,0.38154075,6273 -280575,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)o1,0,0.15238781,19893 -280577,COc1cc(C(=O)OCC(=O)N2CCCCCC2)c([N+](=O)[O-])cc1OC,0,0.20725632,15743 -280594,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.07253226,23811 -280598,CC(=O)c1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.10474162,22748 -280616,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCOCC2)cc1,0,0.1197209,22023 -280636,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccccc1OC(F)F,0,0.24871755,12836 -280641,COc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.47524863,3719 -280642,COc1ccc(C(=O)NCC(=O)OCCOc2ccc(Cl)cc2)cc1OC,0,0.21792494,14966 -280644,O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.12776376,21538 -280666,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)c1ccccc1,0,0.29848418,9799 -280670,CC(Sc1ncnc2sccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.28657717,10423 -280692,CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.2007426,16255 -280697,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.12457261,21742 -280716,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1,0,0.10533897,22713 -280718,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(N=Nc3c(O)[nH]c(=O)[nH]c3=O)c2)cc1Cl,0,0.22357059,14581 -280748,O=C(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.24639088,13005 -280749,O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(Cl)s1,0,0.30688772,9350 -280758,CCOC(=O)CN(C(=O)CSc1nnnn1C)c1ccccc1,0,0.14428376,20449 -280775,Cc1cc(OCC(=O)OCC(=O)NCc2cccs2)ccc1Cl,0,0.23780334,13599 -280776,Cc1c(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-],0,0.22427592,14530 -280786,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1F,0,0.13705206,20970 -280805,CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.20403756,16012 -280807,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2ncsc2c1,0,0.5102718,3037 -280822,Cc1cc(C)n2nc(SCC(=O)N3CCCCC3C)nc2n1,0,0.1771164,18040 -280842,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)n1,0,0.11675173,22167 -280888,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.078235395,23678 -280905,Cn1cccc1C1CCCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl,0,0.30829126,9283 -280906,CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccccn1,0,0.2564987,12293 -280909,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,0,0.20035383,16279 -280914,O=C(CNC(=O)c1ccccc1F)NCc1ccncc1,0,0.1436397,20500 -280922,Cc1cc(C)n(CC(=O)NNC(=O)c2cncc(Br)c2)n1,0,0.25575897,12352 -280923,O=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-n2cnnn2)cc1,0,0.27948472,10863 -280953,CC(NC(=O)COC(=O)COc1ccc(Cl)cc1)c1ccccc1,0,0.18671574,17335 -280958,CCCCCOc1ccc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,0,0.24527307,13084 -280962,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OCC)c1OCC,0,0.3409899,7779 -280974,O=C(COC(=O)c1cccc(F)c1)NC(=O)NCc1ccccc1,0,0.16336918,19088 -280986,CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1,0,0.10307789,22810 -280999,COc1ccccc1CNC(=O)CN1C(=O)NC(Cc2ccccc2)(c2ccccc2)C1=O,0,0.2730141,11253 -281008,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1OC(F)F,0,0.19486535,16707 -281015,COc1ccccc1CN(C)C(=O)COC(=O)c1c(C)noc1C,0,0.17353804,18309 -281022,Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccnc2)cc1C,0,0.17218159,18413 -281023,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2)c1C,0,0.24931517,12786 -281046,CSc1ccc(Cl)c(C(=O)NNC(=O)c2cccs2)c1,0,0.32955196,8271 -281054,CCCOc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,0,0.23615433,13713 -281088,O=C1CN(S(=O)(=O)c2ccccc2)CCN1,0,0.17720148,18034 -281089,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1,0,0.19278696,16872 -281091,CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1,0,0.25467682,12403 -281121,CCCCN(C(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.19481358,16709 -281147,CSc1ncccc1C(=O)OCC(=O)NC1CCCc2ccccc21,0,0.106061846,22684 -281183,O=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1,0,0.22355166,14585 -281203,N#Cc1cccc(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.08740807,23420 -281204,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,0,0.13553955,21082 -281207,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C)cc1,0,0.18017916,17833 -281223,O=C(COC(=O)c1cccnc1Cl)NCCc1ccc(F)cc1,0,0.11274245,22381 -281238,CSc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.082525015,23574 -281239,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.22755875,14314 -281254,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(=O)[nH]c1,0,0.1355909,21080 -281267,CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.25492132,12393 -281283,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.05697614,24041 -281286,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)CC1,0,0.09039331,23318 -281295,Cc1cccc(N2CC(C(=O)Nc3ccccc3N3CCOCC3)CC2=O)c1C,0,0.37477484,6483 -281298,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1,0,0.07034461,23853 -281321,COc1ccc(Br)cc1CN(C)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.15346324,19809 -281349,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ncccn2)CC1,0,0.14160056,20651 -281350,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1,0,0.20391728,16021 -281372,COc1ccc(OC)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c1,0,0.18612468,17372 -281375,COc1ccccc1NC(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N,0,0.18184948,17691 -281386,CC1CCCC(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)C1C,0,0.099445105,22961 -281398,COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.17115998,18504 -281402,O=C(COc1cccc(Cl)c1Cl)NC1CC1,0,0.18407096,17519 -281417,O=C(CSc1nnc(C2CC2)n1C1CC1)c1cccs1,0,0.15347862,19808 -281422,COC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C,0,0.48725045,3477 -281429,CC(C)CCN(C(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22813664,14280 -281437,CC(OC(=O)/C(C#N)=C/c1ccco1)C(=O)N(C)c1ccccc1,0,0.50328255,3176 -281446,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.25962654,12118 -281452,Cc1cc(C)n(-c2ccc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)cc2)n1,0,0.3876012,6086 -281456,O=C(O)c1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1,0,0.6863072,905 -281462,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c1,0,0.20028974,16288 -281467,CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15381604,19780 -281480,CCOC(=O)CN(C(=O)COC(=O)C1=NNC(=O)CC1)c1ccc(F)cc1,0,0.095499516,23116 -281486,CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.15291569,19847 -281495,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c1,0,0.164034,19029 -281507,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCC4CCCO4)nc32)cc1,0,0.114726335,22274 -281535,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.21691518,15034 -281537,CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O,0,0.3835391,6207 -281564,C=CCn1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccc(OC)cc1,0,0.11929796,22042 -281566,CCN(CC)C(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.21572544,15107 -281586,Cc1c(C(=O)N2CCC2)oc2ccc(Cl)cc12,0,0.35743558,7142 -281588,COc1ccc(-c2cc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c3ccccc3n2)cc1OC,0,0.68765265,892 -281604,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.15824519,19484 -281660,COC(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(C(=O)OC)c1,0,0.20715293,15747 -281662,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1cccc(C(C)=O)c1,0,0.4069818,5498 -281681,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)CC1,0,0.1427944,20551 -281683,COc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C)ccc2C)cc1,0,0.2752017,11112 -281685,O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1ccncc1,0,0.36281443,6934 -281687,O=C(NC1CCCCC1)c1ccc(-c2ccccc2F)o1,0,0.2599818,12087 -281689,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1,0,0.21387865,15230 -281699,O=C(COC(=O)c1c(Cl)cccc1Cl)NC1CCCCCCC1,0,0.13892461,20844 -281716,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(F)cc1,0,0.12935184,21453 -281720,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccc(=O)[nH]c1,0,0.2279848,14292 -281733,Cc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.23880015,13526 -281736,CC(C)c1nc(SCC(=O)Nc2cccc3ccccc23)n[nH]1,0,0.3601136,7046 -281746,CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(Br)s2)C1=O,0,0.15848354,19464 -281756,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1,0,0.21778406,14974 -281764,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCCC1,0,0.07636331,23729 -281765,COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.45466307,4169 -281766,CCOC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.21714792,15015 -281775,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.13088274,21367 -281792,Cn1nc(C(=O)NNC(=O)c2cccc(Cl)c2)c2ccccc2c1=O,0,0.4094769,5404 -281807,O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1,0,0.15122427,19982 -281808,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.22934452,14190 -281818,COc1cc(OC)c(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC,0,0.13995063,20771 -281824,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cncc(Br)c3)CC2)c(C)c1,0,0.11354121,22342 -281831,O=C(COC(=O)COc1cccc(Br)c1)NCc1ccc2c(c1)OCO2,0,0.18626282,17367 -281851,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1Cl,0,0.19723903,16540 -281855,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1c(Cl)cccc1Cl,0,0.11374739,22333 -281856,CNC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.30649003,9373 -281861,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2,0,0.16352423,19073 -281868,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1,0,0.13479926,21133 -281882,O=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1,0,0.07739927,23703 -281884,CCCn1c(SCC(=O)N2CCc3ccccc32)n[nH]c1=O,0,0.11944211,22038 -281904,N#Cc1ccsc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1,0,0.20784175,15681 -281906,CN1CC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.11311238,22366 -281914,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCCCC1,0,0.14109282,20691 -281924,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccco1,0,0.26049966,12053 -281937,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NC1CC1,0,0.12021846,21990 -281945,COc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1OC,0,0.083049454,23558 -281952,COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1,0,0.36589283,6817 -281961,O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1,0,0.08609516,23476 -281964,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl,0,0.15097593,19999 -281966,COc1ccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.22268325,14639 -281970,Cc1ccc(CNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.28229597,10686 -281972,O=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.423952,4953 -281981,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)o1,0,0.19354203,16804 -281987,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12510324,21710 -281991,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.19293508,16852 -282001,Cc1cnc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cn1,0,0.17561096,18135 -282016,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCC1,0,0.15148565,19959 -282020,Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl,0,0.13579345,21066 -282022,COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.23714049,13646 -282027,O=C(CSc1ncccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15160178,19947 -282029,O=C(NC(=S)NCc1ccccc1Cl)c1cccs1,0,0.37403223,6510 -282035,Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c(C)c1,0,0.056849085,24042 -282046,NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.1566567,19575 -282054,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(O)c(OC)c3)c2)cc1,0,0.3552201,7225 -282062,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1,0,0.0901099,23330 -282071,O=C(COC(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.1347299,21138 -282097,O=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1ccco1,0,0.2535469,12481 -282122,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n[nH]1,0,0.15913928,19413 -282129,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10199515,22842 -282137,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.17953652,17869 -282138,O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(F)c(F)c1F,0,0.08645463,23461 -282149,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1,0,0.5511135,2383 -282168,C=CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.20758073,15706 -282170,COc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cccs1,0,0.41475397,5241 -282181,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.19580841,16637 -282202,O=C(CNCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19516355,16687 -282210,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13467003,21142 -282240,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.16551016,18938 -282241,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccco1,0,0.24523866,13089 -282243,O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NC2CC2)CC1,0,0.49259585,3367 -282296,COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)ccc1OC(=O)c1ccco1,0,0.31512395,8978 -282312,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc(C(F)(F)F)c1,0,0.11791513,22109 -282313,Cc1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1,0,0.29458693,10017 -282319,O=C(OCC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1,0,0.17905898,17898 -282321,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCCCC1,0,0.07521626,23752 -282338,O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.17161183,18472 -282343,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.1681395,18736 -282344,Cc1ccc(NC(=O)CN2CCCC2c2cccn2C)cc1C,0,0.26482666,11769 -282363,CCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.31554323,8956 -282374,CCOc1ccccc1Nc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)s1,0,0.12920572,21460 -282376,CCN(CC)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.27986073,10836 -282388,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O,0,0.124418475,21752 -282389,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1,0,0.40492368,5558 -282417,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)c(O)c1,0,0.34840065,7476 -282425,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.14887184,20135 -282438,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCC(C)CC1,0,0.35927406,7075 -282443,Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.23916876,13501 -282454,CC(=O)c1cccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c1,0,0.16727354,18805 -282459,CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2ccco2)cc1OCC,0,0.12911981,21465 -282466,COc1ccc(CC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1,0,0.34055048,7804 -282472,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1ccc(Cl)cc1,0,0.21025488,15482 -282483,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1=NN(c2ccccc2)C(=O)CC1,0,0.20374858,16033 -282491,CC(=O)Nc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1,0,0.12843695,21500 -282492,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.23891199,13519 -282503,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1,0,0.2470848,12947 -282519,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CC1CCCO1,0,0.12533085,21696 -282528,Cn1c(N)c(C(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.16745362,18791 -282531,Cc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nn12,0,0.12245904,21881 -282537,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15997021,19350 -282569,Cc1ccnc2nc(C(=O)OCC(=O)c3ccc(NC(=O)CC(C)C)cc3)nn12,0,0.11780821,22118 -282587,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.1620604,19188 -282590,CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.1562214,19606 -282614,Cc1cnc(NC(=O)CSCc2c(C)noc2C)s1,0,0.17270823,18376 -282635,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.09012537,23329 -282654,CC1CCCCC1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.06644335,23940 -282662,Cc1cccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2C)c1,0,0.49012986,3422 -282677,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.20772046,15691 -282685,Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)N1CCCCCC1,0,0.23369923,13893 -282689,CCCn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,0,0.24681261,12969 -282707,CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.18933485,17130 -282709,Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21,0,0.4660661,3905 -282728,CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)C1O5,0,0.559056,2266 -282738,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)OC,0,0.36067453,7022 -282757,CCCCC(CC)CO,0,0.2470302,12951 -282759,N#CCCCCC#N,0,0.32360187,8564 -282795,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.36575413,6822 -282810,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(cccc2N(C)C)C1=O,0,0.17776617,17991 -282811,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.40412,5580 -282821,CC[C@H]1C/C=C\Cc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.18349268,17547 -282825,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.17178902,18451 -282830,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(=N)N1CCCC1CCCC1,0,0.1566348,19578 -282843,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCCC1CCCC1,0,0.16805816,18744 -282852,COc1ccc(CNC(=O)Cn2cnc3c(SC)nc(N)nc32)cc1,0,0.4873242,3475 -282867,CCOC(=O)CC[C@H](NC(=O)Cn1cnc2c(SC)nc(N)nc21)C(=O)OCC,0,0.16932356,18653 -282869,O=C(O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.1423411,20586 -282928,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.17551264,18142 -282933,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)C/C=C\Cc2ccccc21,0,0.17551264,18143 -282942,CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1cc(C(=O)CCCC)c(OC)cc1O2,0,0.2921041,10139 -282944,O=C1CCc2ccccc2O1,0,0.24849936,12855 -282946,OCCO,0,0.24401446,13173 -282950,c1ccc2c(c1)ccc1ccccc12,0,0.5257451,2785 -282951,O=C1C=CC(=O)C=C1,0,0.4601797,4050 -282970,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N2C=C1,0,0.23932895,13487 -282998,CCc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.56165856,2237 -283022,CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2)CC1,0,0.29571095,9947 -283034,Cc1[nH]nc2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.30356872,9524 -283043,COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1,0,0.27913982,10874 -283055,COc1cccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC,0,0.17128298,18496 -283112,COc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.27702156,11003 -283114,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1,0,0.3363932,7998 -283134,O=C(OC(C(=O)NCC1CCCO1)c1ccc(F)cc1)c1ccco1,0,0.090127945,23327 -283142,CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.3381183,7915 -283143,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.27024722,11401 -283144,O=C(Nc1ccccc1N1CCCC1)c1ccco1,0,0.22358294,14579 -283146,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1)NC1CCCCC1,0,0.12269824,21864 -283157,Cn1c(SCC(=O)c2cccs2)nnc1-c1ccco1,0,0.19244003,16895 -283193,CCOCC(=O)NC1CCSC1=O,0,0.13297057,21250 -283202,Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.31368625,9048 -283229,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.29348147,10072 -283249,COc1cccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1,0,0.51691073,2908 -283256,COc1cc(C(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc(OC)c1OC,0,0.5281665,2735 -283269,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.0801779,23621 -283279,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.08988145,23334 -283287,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.08826559,23386 -283303,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.12474471,21730 -283306,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.22254369,14651 -283329,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.13450766,21157 -283334,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.12557623,21679 -283337,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(C)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.15588725,19629 -283371,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.28855145,10328 -283372,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.53753865,2582 -283380,COCCCNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.39196956,5944 -283384,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.33896497,7875 -283390,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCCc1ccccn1,0,0.16900858,18681 -283393,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCC1=CCCCC1,0,0.092181176,23249 -283394,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.2907117,10218 -283396,CN(C)CCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.14254802,20573 -283411,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.23177074,14022 -283440,C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@]34C)C1CC[C@@H]2O,0,0.36176932,6976 -283465,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C)cc1,0,0.3336673,8115 -283493,CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.08701489,23433 -283508,Cc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)c(-n2cnnn2)c1,0,0.3231488,8594 -283522,COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1,0,0.15782106,19514 -283528,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.103667386,22787 -283537,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.43036026,4784 -283570,CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)CCC32)C1,0,0.47506648,3722 -283599,C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CCC2=O,0,0.26810578,11550 -283607,C[C@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.3022261,9601 -283610,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@@H](O)[C@H]2O,0,0.30184352,9623 -283617,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](F)[C@H]2O,0,0.5384601,2566 -283622,CCOC(=O)CN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.6947475,841 -283662,CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(OC)cc2)S1,0,0.24706018,12948 -283668,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.22324586,14603 -283677,COCCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.10175329,22856 -283689,C=CCn1c(NCc2ccccc2)nc2ccccc21,0,0.23574625,13753 -283719,COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1,0,0.47750145,3669 -283726,Cc1ccc(C)c(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1,0,0.1619226,19199 -283738,COc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,0,0.75480807,466 -283740,CCCn1nnnc1SCC(=O)NCc1cccs1,0,0.08917586,23363 -283743,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CC(C)CC(C)C2)no1,0,0.05980592,24015 -283765,Cn1c(SCC(=O)O)nc2ccccc2c1=O,0,0.1190969,22048 -283778,CCCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1,0,0.24299209,13232 -283782,CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC(C)C)s1,0,0.21922529,14887 -283796,O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccc(F)cc1,0,0.13410068,21197 -283801,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.2014076,16205 -283803,Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.17661028,18067 -283832,O=C(O)COc1nsnc1N1CCOCC1,0,0.15187569,19930 -283861,COCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1,0,0.12538026,21693 -283863,Cc1nc(SCC(=O)c2ccccc2)n[nH]1,0,0.24091837,13378 -283889,CCC(OC(=O)c1ccco1)C(=O)NCc1ccco1,0,0.13441776,21166 -283892,CCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1,0,0.21511666,15155 -283925,O=C(O)Cn1ccnc1,0,0.17949449,17873 -283939,CCCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccoc1C,0,0.15839523,19470 -283958,COCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.09372313,23191 -283959,Cc1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C#N)c1C,0,0.28962067,10272 -283960,Nn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.10445348,22757 -284002,Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1,0,0.33839032,7906 -284009,O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1,0,0.39153194,5958 -284016,COC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C,0,0.22102405,14751 -284022,CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1,0,0.19931604,16366 -284023,O=C1NC(c2ccco2)Nc2ccccc21,0,0.49400908,3339 -284031,CCc1nn(CC(=O)O)c(=O)c2ccccc12,0,0.19646603,16594 -284033,CCOc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.1184165,22084 -284064,O=C(Nc1ccccc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.18041818,17811 -284067,CCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.30005178,9714 -284068,CC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.18678766,17330 -284098,CC1CCC(NC(=O)C2CCN(c3cnccn3)CC2)CC1,0,0.19351174,16807 -284099,CCCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1OC,0,0.3724494,6584 -284107,CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.394687,5852 -284136,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.26895216,11487 -284137,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,0,0.6628326,1091 -284146,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.42858148,4837 -284165,CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1,0,0.27527043,11105 -284174,CN(C)CCc1nn[nH]n1,0,0.20489517,15935 -284179,CC1(C)N(O)C2CCCCC2N1O,0,0.26911953,11481 -284220,CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1,0,0.18619381,17369 -284228,CCCc1n[nH]c(=O)[nH]1,0,0.14265615,20563 -284232,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccco1,0,0.6001194,1732 -284248,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)cc1,0,0.2284815,14256 -284256,CC12CCCCC1N(O)CN2O,0,0.26060945,12046 -284269,C=CCNc1nc(C)nc(OC)n1,0,0.20185994,16171 -284279,C=C(C)c1nc(N)nc(N)n1,0,0.27573046,11077 -284280,COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)=C(N)O2,0,0.3900533,6011 -284309,Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.1701966,18578 -284320,CCn1c(=O)c(C)nn2c3ccccc3nc12,0,0.3473186,7528 -284345,CCOC(=O)c1cncc(NC(=O)c2ccccc2)c1,0,0.1959879,16627 -284347,Nc1ccccc1C(=O)OCCOc1ccccc1,0,0.28392753,10575 -284382,N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2,0,0.5113058,3016 -284401,Cc1cc2c(N=O)c(NO)ccc2[nH]1,1,0.48672116,3488 -284402,CNc1cc(C)nc(-n2nc(C)cc2C)n1,0,0.38315248,6220 -284439,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2,0,0.26359674,11854 -284453,CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.30969584,9211 -284455,Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.1666628,18850 -284460,CCOC(=O)c1[nH]c2ccc(F)cc2c1N=C(C)N(CC)CC,0,0.48193607,3588 -284483,Cn1c(Oc2ccccc2NCc2cc(Br)ccc2O)cc(=O)n(C)c1=O,0,0.3094872,9225 -284490,N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2,0,0.31191838,9108 -284519,Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2,0,0.5972659,1771 -284522,CN1CCN(CC(=O)N(C)c2nc(-c3ccccc3)cs2)CC1,0,0.15971981,19363 -284524,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)c1ccccc1,0,0.23427421,13855 -284553,CCSc1nc(N)c2c3c(sc2n1)CCC3,0,0.49457365,3330 -284576,CC(=O)OC12CC3CC(C1)C(=NO)C(C3)C2,0,0.17618254,18094 -284582,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F,0,0.26995444,11423 -284609,CCCCNC(=O)OC1CCS(=O)(=O)C1,0,0.16251725,19150 -284642,CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3,0,0.2189115,14909 -284689,CCOC(=O)CC1=NC(=O)CS1,0,0.061476823,24000 -284693,CCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.26165685,11982 -284698,COC(=O)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.3499627,7420 -284709,[O-][N+]1=C(c2cccs2)CN(O)C1,0,0.1944664,16734 -284715,OCn1ncn(-c2ccccc2)c1=S,0,0.3239751,8543 -284718,CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1,0,0.34032288,7811 -284733,CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(SC)nc(N(C)C)n1,0,0.15213402,19913 -284752,COC(=O)c1c(N)c2ccccc2[nH]c1=O,0,0.30290738,9564 -284774,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1,0,0.048382133,24098 -284777,CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1,0,0.12807809,21518 -284780,CCSc1nc(N2CCOCC2)c2ccccc2n1,0,0.26989844,11428 -284807,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,0,0.340027,7825 -284829,CSC1=NP(=S)(SC)N2CCCC2=C1C#N,0,0.26926085,11463 -284840,CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C,0,0.38301152,6225 -284848,C/C(CCc1c[nH]c2ccccc12)=N\O,0,0.25306696,12508 -284854,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1,0,0.21907601,14899 -284868,COc1ccc(/C=N/n2cncn2)cc1COc1ccc(NC(C)=O)cc1,0,0.3050685,9449 -284905,CCCOCC(O)COc1ccccc1C(=O)N1CCOCC1,0,0.25394514,12450 -284924,CCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.66583365,1062 -284952,CCCCN(CCCC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.16989431,18607 -284996,C=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2,0,0.7140551,702 -285015,CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21,0,0.1071888,22629 -285022,CCC(=O)N[C@@H]1CC(C(C)(C)NC(=O)CC)CC=C1C,0,0.1673645,18799 -285045,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC)cc1,0,0.16066752,19296 -285056,ON1C(c2ccccc2C(F)(F)F)N(O)[C@H]2CCCC[C@H]21,0,0.39911643,5722 -285089,COC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N,0,0.18314315,17574 -285100,CC(C)CC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.2289936,14208 -285104,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccncc1,0,0.32575187,8443 -285108,O=c1c2[nH]c3ccccc3c2ncn1CCC1=CCCCC1,0,0.19647174,16592 -285111,COc1ccc(-n2nc3ccccc3n2)cc1,0,0.6583489,1123 -285143,C/C(NCC(C)(C)CN(C)C)=C(/C#N)C(=O)NCc1ccccc1,0,0.12906034,21470 -285147,CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1,0,0.33486864,8057 -285155,CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2,0,0.46590492,3908 -285157,CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1,0,0.28036556,10808 -285164,COCCN(C(=O)Nc1ccccc1)c1ccccc1C,0,0.277828,10953 -285167,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O,1,0.9126814,47 -285179,CSc1nc(C)cc(OCC#N)n1,0,0.27567428,11082 -285184,N#CNC(N)=Nc1cccc(Cl)c1,0,0.40906048,5418 -285185,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCNCC1,0,0.38067323,6301 -285188,COc1ccc(Cn2nc(C)cc2C)cc1OC,0,0.39923096,5717 -285196,CCc1nc2sc3c(c2c(=O)o1)CCCC3,0,0.4308446,4773 -285200,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.17340048,18319 -285206,CC(C)NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.3219537,8639 -285218,CC(=O)N=C(N)Sc1nc2ccccc2[nH]1,0,0.1850061,17448 -285221,Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1,1,0.7857214,339 -285222,COc1cc(=O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1,0,0.24504414,13107 -285228,COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC,0,0.14976595,20083 -285231,C/C(=N\O)c1c(C)c2ccccc2n1C,0,0.3351601,8043 -285233,CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C,0,0.31201914,9105 -285252,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC1,0,0.19251755,16890 -285263,CCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1,0,0.2687141,11508 -285275,COc1ccccc1NC(=O)c1cc(C(=O)O)ccc1C(=O)O,0,0.09328991,23204 -285279,Cn1c(C(O)c2ccc(Cl)cc2)nc(Cl)c1Cl,0,0.48095614,3605 -285290,CCOC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.22477292,14495 -285297,CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1N,0,0.15275878,19863 -285310,COC(=O)C1ON2OC(C(=O)OC)C(C(=O)OC)C2C1CC(C)=O,0,0.48272234,3572 -285320,C/C(=C\c1cc(C(=O)O)c(C)o1)CO,0,0.20498979,15928 -285321,CC(C)CC(=O)Nc1ncnc2c1C(=O)CC(C)(C)C2,0,0.06691824,23931 -285343,CN(C)C=Nc1ncc2c([nH]c3ccccc32)c1C#N,0,0.38070986,6299 -285360,CCCCc1c(O)nc(SCC(=O)N2CCCCC2)n(-c2ccccc2C)c1=O,0,0.21905102,14903 -285375,O=C(COc1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.20112903,16222 -285381,Cc1oc2ccc(OCc3ccc(F)cc3)cc2c1C(=O)O,0,0.18935752,17125 -285392,N#Cc1c(-c2ccccc2Cl)cc(C2CC2)nc1N,0,0.6616219,1099 -285411,CSCCC(CO)NC(=O)OCc1ccccc1,0,0.151794,19937 -285420,CCC/C(O)=C1\C(=O)CCCC1=NC(C)C(=O)O,0,0.204264,15992 -285422,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O,0,0.21074118,15442 -285433,CN(Cc1ccccc1)Cc1c[nH]c2ccccc12,0,0.4113784,5344 -285456,CCCCC(=O)c1c(C)cc(C)[nH]c1=O,0,0.20606358,15834 -285459,C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12,0,0.94310915,25 -285488,CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1,0,0.34911066,7453 -285495,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,0,0.28477845,10520 -285498,N#CCCn1c(Cl)nc2ccccc21,0,0.29860377,9793 -285515,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCOCC1,0,0.29254946,10113 -285543,Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1,0,0.3258126,8439 -285551,OCCN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.34167546,7761 -285556,COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.33848327,7898 -285561,Cc1cc2c(c(N)n1)c(=O)oc1ccccc12,0,0.6268453,1428 -285566,O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21,0,0.37450975,6494 -285568,CNC(=O)CC(C(=O)O)c1ccc(OC(C)C)cc1,0,0.16559198,18932 -285570,CC(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1,0,0.13902046,20836 -285584,Cc1cc(=O)oc(C)c1C(=O)NCC(C)NC(=O)c1c(C)cc(=O)oc1C,0,0.3320716,8169 -285586,COC(=O)Cn1cc(C(=O)OC)cc(Br)c1=O,0,0.086134076,23473 -285587,Cc1ccc(O)c(CC(C)C)n1,0,0.24536505,13073 -285614,COc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.303792,9509 -285616,COc1ccc(OC)c2c1CCC2=O,0,0.2910936,10197 -285630,CCCCC(=NCCO)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.103247516,22802 -285644,CCC(CC)C1C(C#N)=C(N)Oc2n[nH]c(C)c21,1,0.22852224,14250 -285654,CCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.32814068,8331 -285689,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.5153034,2931 -285699,C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4,0,0.5470408,2442 -285721,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCCCC1,0,0.384683,6177 -285732,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl,0,0.45955387,4066 -285735,COc1cccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1301659,21406 -285749,CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC,0,0.3012333,9661 -285759,COc1cc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc(OC)c1OC,0,0.10696717,22639 -285760,Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1,0,0.6923514,854 -285762,CCCCC(CCC(=O)Nc1nncs1)(C(=O)OCC)C(=O)OCC,0,0.2066986,15781 -285768,O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O,0,0.44606256,4376 -285769,O=C(c1ccccc1)n1c(=S)nc2ccccn21,0,0.31131464,9133 -285789,N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2,0,0.327417,8364 -285802,COc1ccc2cnn(Cc3ccccc3)c(=O)c2c1OC,0,0.6089952,1623 -285803,COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12,1,0.89182353,69 -285808,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1,0,0.21956828,14861 -285814,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nncs1,0,0.1717097,18460 -285816,O=P(O)(c1ccccc1)c1ccccc1O,0,0.42294243,4991 -285826,COc1cccc(NC(=O)CSc2ccccn2)c1,0,0.23508622,13793 -285831,CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1,0,0.17571533,18127 -285834,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N,0,0.38109353,6287 -285842,O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2,0,0.09436069,23166 -285844,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1OC,0,0.24251021,13270 -285864,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Br)cc1)Nc1ccccc1O2,0,0.21306786,15286 -285884,COc1ccc(C(C)=O)c2c(O)cccc12,0,0.5387855,2563 -285889,Cc1cccn2cc(-c3ccccc3)nc12,0,0.36225578,6957 -285919,O=C(Nc1nccs1)NC(C(F)(F)F)C(F)(F)F,0,0.34391716,7663 -285930,CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.22226758,14669 -285949,CC(C)(C)C(=O)c1no[n+]([O-])c1/C(=N/O)C(C)(C)C,0,0.18364526,17536 -285951,CCc1nc2ccccc2n1CCC(C)C,0,0.20709287,15748 -285952,CCOC(=O)/C=c1\sc2n(c1=O)CCN=2,0,0.17117369,18502 -285957,CC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3)nn2c1=O,0,0.18737884,17282 -285965,COc1ccccc1C(CC(=O)Nc1nccs1)c1ccco1,0,0.19783781,16483 -285981,CC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F,0,0.16899042,18683 -286015,CN(C)CCN=Cc1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.18720101,17296 -286054,CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.37392586,6517 -286056,CCN(CC)S(=O)(=O)c1cccc2c(N(C)C)cccc12,0,0.2937539,10057 -286072,CC(=O)C1(c2ccccc2)CCNCC1,0,0.25415084,12442 -286081,CC(=O)c1c(C)n([O-])c2ccc(C)cc2[n+]1=O,0,0.35344654,7295 -286084,Cc1cc(C)cc(CC2CC(=O)N(c3cc(C)on3)C2=O)c1,0,0.23259377,13965 -286086,Cc1ccc(N2C(=O)c3sc4nnc(C)c(=O)n4c3C2=O)cc1,0,0.32093263,8696 -286096,Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(N)=O)c3N2)cc1,0,0.1993176,16365 -286103,COc1cc(C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.30309507,9559 -286131,O=C(NCc1ccco1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.18229805,17652 -286138,COc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1OC,0,0.8012837,279 -286156,CCCCCc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.30534357,9438 -286169,CCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1,0,0.35590032,7203 -286206,CCOC(=O)C1=C(C)NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1,0,0.4244144,4941 -286209,COC(=O)CC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,0,0.13432066,21174 -286213,COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC,0,0.47351784,3745 -286269,C=CCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S,0,0.2672043,11609 -286278,CCOP(=O)(C#CC(C)(C)C)C(O)(c1ccccc1)C(F)(F)F,0,0.24473941,13127 -286300,COCCNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.579351,1998 -286303,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C1=COCCO1,0,0.4635836,3979 -286306,CCc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.38264728,6234 -286314,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1,0,0.14783813,20212 -286329,Nn1c(COc2ccccc2)nc2ccccc2c1=O,0,0.4158594,5200 -286352,Cc1ccc2c(C(=O)CN3CCSCC3)c(C)[nH]c2c1,0,0.21507739,15158 -286367,CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,0,0.6474835,1221 -286368,COC(=O)c1ccccc1NC(=O)c1sc(N)nc1C,0,0.23258263,13970 -286373,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1sccc1C,0,0.24651764,12991 -286375,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1,0,0.09836437,22994 -286388,CCOC(=O)c1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.3998814,5708 -286399,CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1,0,0.3005414,9692 -286413,C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1,0,0.345676,7598 -286440,CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(O)c1ccccc1,0,0.45637733,4131 -286472,COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12,0,0.84955966,154 -286473,COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.4636627,3977 -286477,Cn1ncc2c(Nc3ccccc3Br)ncnc21,0,0.5061329,3115 -286490,C=C(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1,0,0.30655777,9368 -286541,COc1ccc(OC)c(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.19934478,16361 -286547,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2,0,0.6845902,920 -286549,CCSc1nnc(C)n1-c1ccc(C(=O)O)cc1,0,0.07276568,23807 -286552,CC#CP(=O)(OCC)C(O)(c1ccccc1)C(F)(F)F,0,0.24179551,13326 -286561,C=CCN=C(NC#N)SCCc1ccccc1,0,0.30495316,9454 -286578,COc1ccccc1NC(=O)CSC(=NC(C)C)NC#N,0,0.26345775,11861 -286587,COc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1,0,0.69516045,835 -286590,CN(C)CCCNC(=O)c1ccc(-c2ccccc2)cc1,0,0.28310463,10624 -286595,CCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O,0,0.1587616,19441 -286601,CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.34789914,7502 -286607,Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1,0,0.54910356,2413 -286631,CCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.11503338,22253 -286640,CC(C)c1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.08922192,23358 -286644,C=CCc1c(C)nc(SCCC)[nH]c1=O,0,0.18924795,17142 -286663,CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O,0,0.17431572,18236 -286670,CCOC(=O)c1ccc(CSc2ncn[nH]2)o1,0,0.1252644,21702 -286682,O=C1CC(C(=O)O)c2ccccc2N1,0,0.27554092,11096 -286711,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2O,0,0.31155387,9126 -286726,CCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.16276279,19132 -286729,CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OCC,0,0.42926168,4819 -286744,COc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.21249816,15328 -286755,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1,0,0.21607906,15090 -286768,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1Cc1ccco1,0,0.15845598,19467 -286769,Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2,0,0.48645055,3494 -286780,O=C(O)C1CCCCN1S(=O)(=O)c1cccc2nsnc12,0,0.1129321,22372 -286785,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1,0,0.36005875,7047 -286788,CCOC(=O)/C(C#N)=C(\N)C(C)C(=O)Nc1ccccn1,0,0.21326669,15273 -286795,Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O,0,0.6171642,1534 -286804,C=CCN=C(C)C1=C(O)CCC1=O,0,0.17503196,18180 -286819,N#CCCn1cnc2c(=S)nc[nH]c21,0,0.18301821,17585 -286820,COC(=O)CCC(=O)COc1ccc(OC)cc1C#N,0,0.13800973,20905 -286846,COCc1nnc(N)s1,0,0.23142959,14047 -286871,CC(C)COC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.22824737,14272 -286872,COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1OC,0,0.20759434,15704 -286873,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)cc1,0,0.15201268,19922 -286898,COC(=O)CC1=C(C(=O)OC)C(c2cccc(OCC(N)=O)c2)C(C#N)=C(N)O1,0,0.11309363,22367 -286901,COc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.32490957,8491 -286913,C=CCSc1nc(C)c(CC=C)c(=O)[nH]1,0,0.29045886,10232 -286923,CCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.17847274,17942 -286937,Brc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2,0,0.5275698,2747 -286956,O=C(COc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.20976377,15529 -286962,Clc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.6199798,1499 -286972,CC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.47482607,3727 -286994,COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1,0,0.32793257,8346 -286996,CC(C)C(C(=O)Nc1nccs1)c1ccccc1,0,0.23583212,13738 -287003,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)s1,0,0.0946989,23148 -287015,c1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1,0,0.2977737,9840 -287028,COCCNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.38805902,6071 -287033,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ncc(Br)cc1Br,0,0.22577226,14435 -287093,c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.34454948,7640 -287125,Cc1nn(CC(=O)NC(C)c2ccccc2)c(=O)c2ccccc12,0,0.2271104,14347 -287139,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1nonc1C,0,0.5687887,2137 -287148,COC(=O)c1cc(Br)c(=O)n(-c2ccc(OC)cc2)c1,0,0.37163323,6623 -287176,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccccc1,0,0.3658415,6819 -287183,N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1,0,0.3061649,9394 -287193,O=C(/C=N/O)NCCCn1ccnc1,0,0.38929182,6031 -287207,COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.09913769,22973 -287208,COC(=O)CCC(=O)COc1ccccc1C#N,0,0.11382397,22329 -287214,C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1,0,0.42502806,4927 -287216,Nc1cc(S(=O)(=O)C(F)(F)F)ccc1C(=O)O,0,0.05991437,24013 -287223,Cc1cc(C)n(CC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)n1,0,0.22858588,14241 -287240,N#Cc1nc(COc2ccc(Br)cc2)oc1NCCN1CCOCC1,0,0.4028652,5620 -287246,N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.3843545,6190 -287248,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.13224162,21296 -287281,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1ncccn1,0,0.20426142,15993 -287287,O=C1OC(Nc2ccc(Br)cn2)c2ccccc21,0,0.5393765,2552 -287289,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Cl)c2)cc1OC,0,0.103521235,22792 -287307,C(=C/c1ccco1)\C=N\n1cnnc1,0,0.28768262,10376 -287338,CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2,0,0.26135865,12005 -287343,Cc1cc(C)nc(NC(=O)c2ccc(OC(C)C)cc2)n1,0,0.4008125,5681 -287351,O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1,0,0.4437205,4443 -287359,CCOC(=O)Cn1c(C)c(Br)c(=O)c2cccc(C)c21,0,0.28353474,10596 -287369,Brc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1,0,0.22383517,14567 -287386,COc1ccc2c(c1)nc(N)n2Cc1ccccc1,0,0.46928865,3833 -287407,CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.19058414,17034 -287408,Cc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.10909118,22541 -287462,COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1,0,0.7836956,350 -287491,CCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1,0,0.33680025,7976 -287512,Cc1cc(=O)oc(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.16483541,18982 -287539,Clc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.5319504,2673 -287542,O=c1[nH]cnc2c1cnn2Cc1ccccc1,0,0.17771338,17997 -287554,CCCCOc1nccc2c1n(C)c(=O)n2C,0,0.14062187,20730 -287555,COc1ccc(N2CCN(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1,0,0.18232402,17648 -287561,CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N,0,0.7477134,506 -287563,CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1,0,0.39099377,5975 -287601,CCCC1C(c2ccc(OC)cc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,0,0.28436604,10544 -287613,CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C1c1cccnc1,0,0.278056,10936 -287637,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F,0,0.08952201,23349 -287702,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccs1,0,0.19986829,16321 -287731,Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.8235393,210 -287746,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1,0,0.13625167,21031 -287747,C=CCOc1cccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.109816015,22501 -287749,O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1c1ccccc1,0,0.21098077,15427 -287800,COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1,0,0.107309535,22622 -287801,CC(=NCC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.18108861,17753 -287803,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1,0,0.111410424,22439 -287815,COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.22075047,14769 -287816,Nn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1C1CCCCC1,0,0.12055428,21973 -287823,O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.23378713,13886 -287827,Cc1oc2nc(SCCCC(=O)NCCCO)nc(N)c2c1C,0,0.17375346,18284 -287846,CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3nnnn32)cc1,0,0.7197916,664 -287874,CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0,0.74342096,523 -287886,Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1,0,0.41119167,5355 -287892,CCN(CC)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.1299756,21416 -287901,CCC(C)(CC(=O)N(C)CCC#N)c1ccccc1,0,0.20914644,15579 -287908,COc1ccc(N=C(C)c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)c(OC)c1,0,0.3126233,9092 -287935,CC(C)OCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.27283782,11265 -287954,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.16123134,19265 -287961,C=CCn1c(O)c(C(C)=Nc2ccc(C(=O)OCC)cc2)c(=O)[nH]c1=O,0,0.52483356,2803 -287982,Cc1cc(OC(=O)CNC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1,0,0.333241,8128 -288003,CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.17378679,18281 -288012,NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.10453163,22756 -288021,Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2,0,0.14174753,20635 -288026,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)C(C)C1,0,0.3000449,9715 -288035,C=CCn1c(O)c(C(CC)=Nc2ccccc2NC(=O)CC)c(=O)[nH]c1=O,0,0.4910984,3397 -288036,Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccs1,0,0.27773416,10957 -288046,CC(=NCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.26465386,11780 -288047,CCOc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.4151838,5226 -288084,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.39449766,5865 -288104,COc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1,0,0.1816504,17709 -288118,CN(C)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.0879301,23403 -288148,COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.13614377,21037 -288161,Oc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1,0,0.6289633,1399 -288167,COc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,0,0.43962142,4548 -288182,Cc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1,0,0.738704,554 -288186,CCC(=Nc1ccc(OC)cc1OC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.22046238,14785 -288192,CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,0,0.45357332,4194 -288196,Cn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.18600793,17380 -288198,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2,0,0.24099685,13375 -288209,Cc1cccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.16952343,18637 -288214,Fc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1,0,0.13576326,21071 -288227,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1,0,0.21044976,15461 -288228,COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc1OC,0,0.4168028,5165 -288235,COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.16001828,19347 -288257,COc1ccccc1NC(=O)C(CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O,0,0.17070653,18537 -288277,Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.46635473,3895 -288303,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccc(OC)c1,0,0.22008638,14819 -288310,Cc1cc(NC(CC(C)C)C(=O)O)nc(Cc2ccccc2)n1,0,0.33505917,8047 -288320,Cc1[nH]nc2c1C(c1ccccn1)N(c1ccc(Br)cc1)C2=O,0,0.403535,5596 -288321,Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1,0,0.2990878,9772 -288329,Nc1ccc2c3c(cccc13)CC2,1,0.52577424,2784 -288332,CC(C)(C)OC(=O)NCCc1nnc(SCC(N)=O)o1,0,0.05437579,24066 -288336,COc1ccc(N=C(C)c2c(O)n(C)c(=O)n(C)c2=O)c(OC)c1,0,0.1528397,19856 -288338,CCCCCCN=C(CC)c1c(O)n(CCCC)c(=O)[nH]c1=O,0,0.18276834,17606 -288340,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)cc1,0,0.29596692,9926 -288345,CCN(CC)CCCN=C(C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.19988258,16319 -288348,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.10409827,22767 -288362,COc1cccc(/C=N/n2c(CO)nc3ccccc32)c1OC,0,0.65093243,1190 -288367,COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.32141945,8666 -288413,Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1C1CCCCC1,0,0.12729663,21570 -288421,Cn1c2c(c(=O)n(C)c1=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N2,0,0.17005141,18589 -288424,CCC1(C)Cc2c(sc(NC(=O)CCC(=O)O)c2C#N)CO1,0,0.2793559,10866 -288445,Cc1cccc(Nc2nc(N)nc(CN3CCC(C(N)=O)CC3)n2)c1C,0,0.29125774,10190 -288446,CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,0,0.42379883,4960 -288452,CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1N,0,0.086021245,23479 -288496,Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Cl)cc1,0,0.7748622,380 -288501,CCOc1ccc(-c2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1,0,0.83947253,171 -288505,COc1ccc(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.24269329,13257 -288524,Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1ccco1,0,0.8202558,223 -288529,CCN(CC)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.05290623,24078 -288541,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1,0,0.09784709,23014 -288547,CCCCn1c(O)c(C(CC)=NCCCN(C)C)c(=O)[nH]c1=O,0,0.18736738,17283 -288555,C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1,0,0.21173267,15375 -288574,COc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1,0,0.5171857,2905 -288577,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14877799,20148 -288595,CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1,0,0.1638775,19040 -288640,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccccn2)cc1,0,0.15545881,19661 -288642,CCSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.18134128,17738 -288643,CCc1ccc2c(c1)CCCN2C(=O)c1ccccc1C(=O)O,0,0.19955859,16347 -288656,Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,0,0.4607985,4035 -288675,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1Cl,0,0.29471108,10007 -288680,CCCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.35409337,7269 -288694,CC(=O)c1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.18598107,17384 -288698,CCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C,0,0.35714874,7155 -288699,C=C(C)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.097029574,23049 -288702,COc1ccccc1-c1nnc2n1N=C(C)CS2,0,0.44151253,4501 -288711,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12,0,0.28566658,10467 -288730,CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12,0,0.54961747,2408 -288749,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.15431632,19740 -288759,Nn1c(SCc2cccc3ccccc23)nnc1-c1ccco1,0,0.38130397,6281 -288760,Cn1c(SCc2ccccc2F)nnc1-c1cnccn1,0,0.11028237,22483 -288773,COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1,0,0.9710932,7 -288783,O=C(NCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.14962113,20095 -288807,CCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC,0,0.14428622,20448 -288819,CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1,0,0.2897084,10267 -288847,CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccncc1,0,0.3039948,9498 -288854,Cn1c(=O)n(CC(N)=O)c2ccccc21,0,0.110457174,22473 -288858,COC(=O)[C@@H](NC(=O)NCc1cccs1)C(C)C,0,0.11358128,22338 -288859,CCc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.2124488,15330 -288862,CCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1,0,0.22770277,14303 -288869,COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.7695332,398 -288876,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)c(C)c1,0,0.18886058,17182 -288904,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1,0,0.6289758,1398 -288909,COC(=O)[C@@H](NC(=O)NCc1cccc(OC)c1)C(C)C,0,0.15406655,19765 -288941,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cc(OC)ccc1OC,0,0.28516623,10496 -288961,CCCCCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.06657837,23939 -288966,COC(=O)[C@H](CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1,0,0.17393282,18269 -288977,CCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)cnc21,0,0.5950662,1803 -288987,CC(C)C[C@H](NC(=O)NC(C)C)C(=O)O,0,0.1965995,16582 -289007,CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.54374343,2493 -289021,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.4220949,5017 -289034,CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N,0,0.9774834,2 -289045,COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.3505481,7398 -289077,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1,0,0.20266211,16124 -289117,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCOCC1,0,0.16508223,18964 -289125,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C,0,0.19609448,16618 -289151,Clc1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1,0,0.58693916,1911 -289160,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1,0,0.17924923,17887 -289175,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccnc1,0,0.102097444,22840 -289178,CCCCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.2387255,13529 -289220,COc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC,0,0.35446566,7255 -289236,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccco2)s1,0,0.14559104,20355 -289257,COc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.58115304,1976 -289260,COc1ccccc1C(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.6611364,1103 -289273,Brc1ccc2oc3c(N4CCOCC4)ncnc3c2c1,0,0.43137315,4756 -289278,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.13261816,21282 -289280,Cc1ccccc1NC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.15798883,19502 -289281,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12,1,0.09225101,23245 -289291,O=C(COc1ccccc1)OCc1cc2ccccc2[nH]c1=O,0,0.22988246,14151 -289296,COc1cccc(Oc2cn[nH]c2-c2ccc(O)cc2O)c1,0,0.7662517,413 -289299,COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cc(OC)cc(OC)c4)nc3C2)cc1,0,0.8587419,135 -289312,N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1,0,0.18956883,17105 -289323,Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.079530805,23644 -289326,Cc1ccc(CNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.17759097,18012 -289337,COc1cc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2cc1OC,0,0.3670044,6777 -289338,CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.6830537,928 -289340,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21,0,0.31755942,8858 -289358,COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1,0,0.2204213,14790 -289373,Cc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1,0,0.3656739,6824 -289381,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccccc1,0,0.30848527,9271 -289384,CCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1OCC,0,0.22846605,14259 -289385,COn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.13617234,21035 -289395,O=C(CCc1ccccc1)Nc1ncc2c(n1)CCCC2=O,0,0.2644113,11796 -289399,COc1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.25314412,12504 -289410,CN1CCc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)C1,0,0.2946257,10015 -289412,CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nncn32)C1,0,0.23846309,13555 -289419,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2)=NO1,0,0.5108607,3025 -289438,COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl,0,0.16682246,18841 -289453,CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N,0,0.48559168,3507 -289516,COc1ccc(C2CC(c3ccccc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1,0,0.29415217,10036 -289517,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)c1,0,0.17714705,18037 -289533,COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1,0,0.46042767,4043 -289577,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2,0,0.25766158,12224 -289583,COc1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1,0,0.7640094,420 -289611,O=C(CNC(=O)c1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.18844603,17210 -289631,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,0,0.20222275,16151 -289636,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1)c1cc2ccccc2o1,0,0.077321514,23705 -289660,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1,0,0.2847408,10526 -289669,CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O,0,0.14173691,20636 -289670,CCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1,0,0.26030767,12061 -289706,CCCCn1c(O)c(C=NC2CCCCC2N)c(=O)[nH]c1=O,0,0.25507304,12384 -289720,CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12,1,0.958389,11 -289721,COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.18215035,17665 -289728,O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12,0,0.60203683,1716 -289732,CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12)c1ccc2c(c1)OCO2,0,0.47440448,3732 -289763,CCN1C(=O)/C(=C\N2CCN(c3cccc(Cl)c3)CC2)SC1=S,0,0.3907866,5983 -289768,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C,0,0.6102201,1609 -289771,CSCC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.11562894,22225 -289773,COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2C,0,0.1432209,20523 -289777,CC(C)CCOC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.05937793,24021 -289800,COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1,0,0.28366673,10588 -289808,CC(C)Sc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3,0,0.49478087,3325 -289809,C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21,0,0.6866478,902 -289856,CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12,0,0.53308874,2657 -289868,CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.19995154,16310 -289869,CCc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.3627323,6939 -289872,CC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.16285236,19126 -289884,CCOC(=O)Cc1nnc(NC(=O)CC)s1,0,0.18941954,17118 -289908,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.20270321,16122 -289920,COc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1,0,0.23042962,14115 -289929,Cc1ccc2[nH]c(=O)c(CNC(C)(C)C)cc2c1,0,0.31342477,9063 -289948,CSCC[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.13916893,20825 -289967,C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.860444,131 -289985,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1,0,0.26410973,11823 -290000,COc1ccc2[nH]c(=O)c(CN(C)C(=O)COc3ccccc3)cc2c1,0,0.1892247,17144 -290001,CCC(CO)NCCNC(CC)CO,0,0.33019543,8245 -290007,Cc1ccc(-c2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3[nH]2)o1,0,0.36836123,6731 -290033,Cc1ccc2[nH]c(=O)c(COC(=O)c3ccccn3)cc2c1,0,0.27224827,11299 -290034,Cc1cc(SCC(=O)c2ccccc2)nc(C)n1,0,0.33193967,8172 -290056,CC(=O)c1ccc(NC(=O)C2CCC(C)NC2=O)cc1,0,0.14622425,20310 -290061,CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccccc2)cc1,0,0.21010539,15499 -290064,O=C(O)CC(c1ccccc1)c1ccccc1,0,0.2818825,10714 -290089,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1,0,0.11515858,22245 -290100,CN1C(=S)SC(C)(C)C1NO,0,0.31029788,9178 -290107,CCn1c(=O)c(C(C)=O)nc2ccccc21,0,0.24061997,13402 -290114,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1,0,0.25634158,12304 -290116,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C,0,0.09423976,23172 -290117,COc1ccc(CCNC(=O)CSc2nc(C)nc3c2oc2ccccc23)cc1OC,0,0.3647727,6861 -290118,CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.34814858,7493 -290127,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1,0,0.14376017,20490 -290160,CC12CN3CCN(CC(C3)C1O)C2,0,0.24132912,13354 -290161,CCP(=O)(CC)c1cccc(N)c1,0,0.35006088,7419 -290179,CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1,0,0.1811364,17750 -290191,CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OC)cc1,0,0.20994963,15515 -290195,CCSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.1835849,17540 -290198,COc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCC3)cnc12,0,0.3983041,5744 -290199,COC(=O)Nc1nnc(-c2ccccc2Cl)s1,0,0.29497132,9990 -290217,Oc1ccccc1C1=Nc2ncnn2C(c2ccc(F)cc2)C1,0,0.6493686,1209 -290227,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccc1OC,0,0.19692437,16561 -290228,CC(C)Sc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.17456281,18218 -290234,Cc1cccc(OCC(O)Cn2c(NCCCOC(C)C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.2879622,10358 -290288,COc1ccccc1NC(=O)C1CC(=O)OC1c1ccccc1,0,0.2949248,9991 -290295,CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.23269613,13957 -290307,CC(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.27700645,11004 -290309,COc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1,0,0.4093666,5409 -290319,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(F)c2)N1CCCO,0,0.20536757,15889 -290327,COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1,0,0.5754042,2048 -290347,O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC1,0,0.14389028,20480 -290352,Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C,0,0.42212364,5016 -290373,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1Cl,0,0.2916526,10163 -290374,COc1cccc(-c2nnc3sc(-c4ccccn4)nn23)c1,0,0.515641,2927 -290376,O=C(CCc1nc(-c2ccccc2)no1)N1CCCC1,0,0.08081088,23607 -290413,COc1ccc(OC)c(-n2cnnn2)c1,0,0.24273807,13253 -290427,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1,0,0.06844094,23899 -290458,COc1ccc(CN(CCCN2CCOCC2)S(=O)(=O)N(C)C)cc1OC,0,0.23548374,13769 -290470,CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccncc1,0,0.31131494,9132 -290478,COC(=O)Cc1nnc(NC(=O)c2ccccc2)s1,0,0.11390491,22322 -290487,Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1,0,0.41660002,5176 -290488,COC(=O)CNC(=O)c1ccc(=O)oc1,0,0.07629935,23731 -290496,CCOCCc1nnc(NC(=O)c2cccc(F)c2)s1,0,0.23464693,13836 -290499,Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)cc1,0,0.27350274,11219 -290512,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.1146604,22279 -290529,Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.2757025,11080 -290539,COc1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1,0,0.31014988,9185 -290545,Cc1ccc(Cl)cc1-n1c(O)c(C=NCCCN2CCOCC2)c(=O)[nH]c1=O,0,0.28577828,10461 -290546,COc1ccc(CCn2c(NCc3ccco3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.34434777,7647 -290547,CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O,0,0.24705485,12949 -290560,O=C(O)Cc1ccccc1C(=O)O,0,0.08879103,23371 -290584,O=C(OCc1cc2ccccc2[nH]c1=O)C1CCCO1,0,0.1326116,21283 -290602,COC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)c2c(C)cccc2n1C,0,0.102809615,22819 -290605,COc1cc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC,0,0.66742015,1057 -290630,CC(C)OC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.104210705,22766 -290652,Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc1,0,0.17121637,18499 -290698,Cc1cc(N2CCC(C)CC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.5361229,2600 -290699,Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1,0,0.1419677,20610 -290700,CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1,0,0.37941304,6341 -290743,Cc1nnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.16151026,19239 -290746,CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.079610884,23640 -290769,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.21098194,15426 -290780,COc1ccc(C2=NO[C@@H]3C(=O)N(c4cccc(C)c4C)C(=O)[C@H]23)cc1OC,0,0.53943676,2551 -290783,COc1ccc(CN2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1,0,0.5355997,2604 -290792,CC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,0,0.38975066,6018 -290798,CC1(C)CC(=O)c2cn3c(nc2C1)nc1ccccc13,0,0.3719903,6607 -290801,COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@H]23)c1,0,0.7468283,510 -290805,Fc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.2248238,14486 -290824,CCC(=O)c1ccc(C(C)CCC(=O)O)cc1,0,0.20699872,15758 -290830,CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2)n2ncnc2N1,0,0.211216,15410 -290925,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c12,0,0.50970954,3055 -290948,CCOC(=O)CC(=O)Nc1nnc(C(C)C)s1,0,0.17354354,18306 -290950,CC(=O)c1cccc(N2C(=NC(=O)C(C)C)SC3CS(=O)(=O)CC32)c1,0,0.17817208,17965 -290955,CCN1c2nc3c(C)cccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C,0,0.37369752,6524 -290959,O=c1c2ccccc2c(C=NC2CCS(=O)(=O)C2)c(O)n1-c1ccccc1,0,0.68039525,950 -290964,CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20124707,16219 -290969,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)o1,0,0.51736933,2901 -290999,CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21,0,0.30517212,9445 -291024,COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n1C,0,0.13994609,20773 -291031,N#Cc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1,0,0.30852294,9268 -291061,O=C1CCCc2nc(N3CCN(c4ccccc4)CC3)ncc21,0,0.42990038,4798 -291082,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.32551822,8452 -291107,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2F)n(C)c1=O,0,0.09901367,22975 -291122,CCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.31949827,8756 -291131,COc1cc(-c2nnc3sc(Cc4ccccc4)nn23)cc(OC)c1OC,0,0.5350829,2617 -291140,CCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.40898958,5423 -291149,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC,0,0.4038074,5590 -291153,CCOc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1,0,0.6965112,828 -291169,CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3,0,0.65212214,1176 -291176,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.1608531,19291 -291179,COc1cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc(OC)c1OC,0,0.472181,3772 -291190,Cc1nnc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.07326407,23796 -291226,Cc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.29692137,9887 -291228,CCOC(=O)C(NC(=O)CC(C)C)(Nc1cc(C)on1)C(F)(F)F,0,0.18658182,17349 -291244,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2c(C)c1Cl,0,0.44339985,4450 -291292,Cc1cccc(Cn2c(Sc3nc(C)cs3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.33573368,8018 -291341,CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.19067511,17025 -291366,NC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1,0,0.18287332,17596 -291388,Cc1[nH]n2c(=O)cc(C(C)C)nc2c1-c1ccccc1,0,0.35899436,7085 -291391,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.29476693,10005 -291395,CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1,0,0.07846935,23671 -291396,CCc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.40816146,5450 -291397,COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)[nH]n2c1=O,0,0.0993321,22966 -291422,CCCCn1c(NCc2ccccn2)nc2ccccc21,0,0.27005854,11415 -291424,CCCCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.28415453,10563 -291453,CSCCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12,0,0.31780115,8850 -291459,COc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCC3,0,0.2856284,10470 -291495,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(C)C2,0,0.5345925,2626 -291496,Cc1ccc2c(c1)c1ncn(CCC3=CCCCC3)c(=O)c1n2C,0,0.29456267,10020 -291512,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C,0,0.41778463,5140 -291513,Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)n1,0,0.33137363,8195 -291518,Cc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.42076406,5059 -291520,CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1,0,0.09443812,23161 -291539,Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1C,0,0.343985,7661 -291550,COc1ccc(OC)c(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1,0,0.43851703,4582 -291558,CN1CCN(Cc2nc3ccccc3n2C)CC1,0,0.25199288,12571 -291564,CCCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.5522224,2359 -291566,CC(=O)c1c(OCC(=O)O)ccc2c(C)cc(=O)oc12,0,0.18712975,17302 -291589,O=C(O)CCCCCNC(=O)CCn1nnc2ccccc2c1=O,0,0.039900072,24121 -291601,COCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1,0,0.2859065,10455 -291614,CCCc1nc2oc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2,0,0.46327984,3984 -291618,Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1,0,0.42392743,4955 -291621,COCC(N)(c1ccccc1)c1nc2ccccc2n1C,0,0.35992408,7054 -291632,COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1,0,0.6348301,1334 -291672,COCc1nc2ccccc2n1Cc1ccccc1Br,0,0.44390032,4438 -291690,CCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.16600141,18891 -291693,COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1,0,0.55191916,2364 -291705,CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25010467,12723 -291711,COc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1,0,0.30072892,9682 -291715,Clc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.27279958,11267 -291734,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1,0,0.09673943,23063 -291747,O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1,0,0.19642963,16596 -291776,CC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.6989199,813 -291783,COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1,0,0.3739674,6515 -291810,COc1ccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)cc1OC,0,0.31019664,9183 -291813,COc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1Cl,0,0.70099205,792 -291818,COCCn1c(C)cc2c(c1=O)C(c1ccccc1F)C(C#N)=C(N)O2,0,0.34782183,7505 -291826,CCn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21,0,0.48953164,3430 -291827,COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1,0,0.707528,745 -291868,CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,0,0.71986866,663 -291870,O=C1[C@H]2CCC=C[C@H]2[C@H](c2ccccc2Br)N1Cc1ccccc1,0,0.31920075,8775 -291898,C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CC(CC)CCCC,0,0.40561044,5538 -291917,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1,1,0.93021655,33 -291923,O=C1CCC[C@@H]2CC(Nc3ccc(F)cc3F)C[C@@H]3CCN1[C@H]23,0,0.24333808,13214 -291934,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1,1,0.92709285,35 -291947,COc1cc2oc(=O)cc(-c3cccc(-c4cccc(C)c4)c3)c2c(OC)c1OC,0,0.82399714,207 -291954,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CO)cc1,0,0.7026105,777 -291958,CCCCCC1C(=O)C[C@@H]2CCN3C(=O)CCC[C@H]1[C@H]23,0,0.23175289,14023 -291965,O=C(N[C@H]1C/C=C\C(c2ccc(F)cc2)N(Cc2ccccc2)C(=O)C1)OCC1c2ccccc2-c2ccccc21,0,0.47300717,3757 -291967,COc1cc2c(c(OC)c1OC)C(c1ccc(C)cc1)CC(=O)O2,0,0.5901086,1872 -291969,OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.8951093,65 -292005,CCOC(=O)C1=C(c2ccccc2)c2ccccc2OC1C(=O)OCC,0,0.38135785,6280 -292016,Cc1cc(C)c2c(c1)OC(=O)CC2c1ccccc1C,0,0.63933545,1291 -292017,COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)cc32)cc1,0,0.5206622,2862 -292023,CCOC(=O)C1=C(C2=CCCCC2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC,1,0.29477054,10004 -292025,C[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO,1,0.5575069,2295 -292036,COc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC,0,0.82862186,190 -292037,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(O)cc4)cc3)c2c(OC)c1OC,0,0.7484091,503 -292047,Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(Cl)cc2)c1,1,0.8932626,68 -292050,Cc1ccccc1C(N)=O,0,0.2782083,10922 -292056,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,0,0.3953651,5830 -292077,CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.41093585,5366 -292093,O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1,0,0.7284616,621 -292111,Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1CC1CCCO1,0,0.22309995,14615 -292139,COC1CCC2(C)C(=CCC3C4CC(O)CC4(C)CCC32)C1,0,0.63653016,1324 -292142,Clc1ccc(-n2cnc3c(Cl)ncnc32)cc1Cl,0,0.5710484,2104 -292150,O=C(NNC(=S)Nc1ccc(C(=O)O)c(O)c1)c1ccncc1,0,0.17759646,18011 -292152,CC1=CC(=O)C(C(C)=Nc2ccccc2[N+](=O)[O-])C(=O)O1,0,0.530826,2686 -292155,CCC(C)N(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)C1CCS(=O)(=O)C1,0,0.18151733,17722 -292159,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)C(O)c2ccccc2)cc1,0,0.63101155,1371 -292184,CC12CCC(C(NC(=S)NN)C1=O)C2(C)C,0,0.39547765,5826 -292206,O=C1COc2c1ccc(O)c2O,0,0.4274884,4862 -292216,CC(=O)OC1(C(C)=O)CCC2C3CC4OC45CC(O)CCC5(C)C3CCC21C,0,0.48732603,3474 -292252,CN(C)CC(C(=O)Cc1ccccc1)c1ccccc1,1,0.2834765,10600 -292333,O=C(O)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.46173283,4012 -292378,CCOC(=O)C(CCc1ccccn1)c1ccccc1,0,0.27886975,10886 -292410,O=C(c1ccccc1)C(CCc1ccccn1)CCc1ccccn1,0,0.31109598,9146 -292423,N#CC1(Nc2ccc([N+](=O)[O-])cc2)CCCC1,0,0.22757126,14313 -292447,CCCn1cnc2c(SCc3ccc(Cl)cc3)nc(N)nc21,0,0.5858061,1920 -292467,CC(CNC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)c1ccccc1,0,0.43944156,4554 -292473,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.42498046,4930 -292494,CCOC(=O)CC[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OCC,0,0.22217485,14673 -292505,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.2750251,11125 -292535,Nc1nc(Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.43257034,4722 -292586,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)COCc2ccccc2)[C@@H](O)[C@H]1O,0,0.20689003,15768 -292606,COc1ccc(OC)c(N=Nc2c(O)c3ccccc3[nH]c2=O)c1,0,0.53520906,2613 -292620,O=C1NC(CCO)C(=O)NC1CCO,0,0.24285218,13244 -292624,O=c1cc(-c2ccco2)oc2ccccc12,0,0.42691246,4876 -292663,Cc1cc(NC(=O)C(Cl)Cl)cc2c1OCO2,0,0.18216635,17663 -292665,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(/C)c2ccc(-n3ccnc3)cc2)c1,0,0.30962443,9214 -292687,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.38984713,6013 -292720,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.18749455,17277 -292729,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.41324586,5284 -292732,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCc1ccccn1,0,0.2604079,12058 -292758,CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc2n1-c1ccccc1SC2,0,0.40453064,5572 -292808,CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C,0,0.32947198,8274 -292815,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.29477632,10003 -292817,O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccccc1,0,0.2230653,14619 -292824,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1,0,0.6216851,1476 -292841,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.12795371,21525 -292848,CN=C(Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.3731302,6546 -292868,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2)s1,0,0.5022299,3203 -292883,COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C,0,0.33664253,7988 -292962,COCC(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.12942567,21447 -292968,O=C(CCc1ccccc1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1,0,0.2242792,14529 -292974,COc1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@H]2OCc2ccccc2)cc1,0,0.33726767,7952 -292978,COc1cc2c(cc1OC)[C@@H](NC(=O)C(C)C)[C@H](OCc1ccccc1)C2,0,0.20517631,15906 -292980,COc1cc2c(cc1OC)[C@@H](NC(=O)C(C)C)[C@H](O)C2,0,0.2512289,12635 -293012,CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N(C[C@H]1CC[C@@H]([C@@H]2CC[C@H](CO)O2)O1)C(=O)c1cccc(Cl)c1,0,0.13138293,21340 -293013,NC(=O)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1,0,0.23643735,13692 -293043,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1,0,0.20275047,16118 -293065,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1,0,0.3034295,9535 -293067,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)C1c1cccc(OC)c1,0,0.24942768,12773 -293071,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.26245338,11933 -293072,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.50498384,3137 -293076,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.20385934,16026 -293086,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.50083715,3225 -293096,COCCCNC(=O)CC1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.5744464,2060 -293100,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.5101934,3041 -293106,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.27201554,11311 -293114,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.23032482,14123 -293119,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.31907234,8785 -293125,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.17595212,18108 -293128,CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,1,0.9200204,42 -293135,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.13409694,21198 -293141,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.23419897,13861 -293143,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.30484077,9459 -293162,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1,0,0.17304644,18352 -293183,CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCOC)cc21,0,0.114214264,22304 -293189,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1,0,0.20241576,16141 -293219,CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.1566696,19573 -293228,CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.0844452,23514 -293230,CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3,1,0.73524356,578 -293241,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OC)o2)CC1,0,0.12647519,21625 -293259,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.13900276,20839 -293279,COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.10872221,22555 -293331,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.19944997,16355 -293366,COc1cc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2cc1OC,0,0.8239004,208 -293394,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.19406843,16768 -293397,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18952513,17110 -293398,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.143398,20517 -293417,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O,0,0.19131333,16993 -293465,CCCCNS(=O)(=O)CCNCc1ccccc1OC,0,0.28883475,10314 -293468,CCCCNS(=O)(=O)CCNCc1ccc(OC)cc1,0,0.20748347,15718 -293473,COC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCNC1CCCC1,0,0.2426875,13258 -293485,COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1,0,0.24576038,13051 -293487,O=S1(=O)c2ccc(Br)cc2N2CCC[C@@H]2CN1Cc1ccccc1,1,0.60449845,1688 -293492,CCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O,0,0.2326907,13958 -293498,COc1ccc(CN2C[C@H]3CCCN3c3cc(Br)ccc3S2(=O)=O)cc1,1,0.5921304,1845 -293507,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.28202215,10708 -293512,COCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2,0,0.1737245,18288 -293522,COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1,0,0.4529574,4216 -293538,CC(C)OC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21,0,0.2849201,10512 -293539,CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,1,0.59900784,1747 -293603,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC(C)O1,0,0.15380982,19781 -293616,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1,0,0.2688343,11499 -293649,CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2,0,0.49200693,3376 -293673,Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccc(F)cc1,0,0.30600804,9401 -293675,COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1,0,0.64997476,1199 -293680,CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.16835389,18723 -293688,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(Br)cc4)no3)CC2)c1,0,0.12919614,21462 -293709,COc1ccc(C2CC(c3ccccc3Br)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.91965586,43 -293718,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C)c4)CC3)n2)cc1,0,0.20404057,16010 -293721,COc1ccc(C2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.866643,116 -293724,CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCC)ccc1-2,0,0.6918187,859 -293730,COC(=O)CSc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3,0,0.34816828,7492 -293768,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.5226365,2840 -293781,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.31451762,9014 -293791,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.34744534,7524 -293792,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.24545707,13069 -293803,O=C(O)C(CCc1ccccc1)(Cc1ccccc1)C(=O)O,0,0.27043775,11388 -293818,N=C1c2ccccc2-c2ccccc21,0,0.5906104,1865 -293828,Cn1c(=O)c(-c2ccccc2)cc2ccccc21,0,0.53078556,2687 -293836,CC(C)O/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.20766373,15696 -293842,O=C1CCCCCN1C(=O)c1ccccc1,0,0.1823306,17646 -293856,Cc1nc2ccccc2c2c(N)cccc12,0,0.6695883,1045 -293887,CC1CC(C)OP(=O)(OCCC#N)O1,0,0.31839898,8818 -293986,O=C1CSC(=S)N1c1ccccc1,0,0.3599215,7055 -293993,O=c1[nH]nnc2cc(Cl)ccc12,0,0.2764242,11043 -294030,COC(=O)C1(C(=O)OC)C(C(=O)c2ccccc2)C1c1ccccc1,0,0.20977037,15527 -294051,Cc1nc(NCCCN2CCOCC2)c2cnn(-c3ccccc3)c2n1,0,0.50171363,3213 -294057,CSc1ncnc2ncn(C)c12,0,0.1977927,16490 -294067,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1,0,0.31025097,9181 -294136,O=C(COc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.15551133,19658 -294139,CC12CCC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.23614746,13714 -294152,CC(=O)OC(=C(OC(C)=O)c1ccccc1)c1ccccc1,0,0.3236675,8558 -294179,Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1F,0,0.68469614,917 -294181,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.1703213,18569 -294186,Cc1ccc(C([O-])=C(C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-],0,0.51190037,3001 -294206,COC1=CC(=O)OC(C)(c2ccccc2)C1,0,0.25138855,12626 -294226,Nc1nc2cc(Cl)c(Br)cc2o1,0,0.42116666,5047 -294245,CSc1nc(S(C)(=O)=O)nc2[nH]c(=O)[nH]c12,0,0.22538534,14456 -294249,O=C1CCC(c2ccccc2)N1c1ccccc1,0,0.29958478,9740 -294256,NP(=O)(Oc1ccccc1)c1ccccc1,0,0.3353561,8031 -294261,O=C(O)c1cc(N2CCCCC2)nc2ccccc12,0,0.12543386,21690 -294262,CC(=NN=C(C)c1ccc(O)cc1)c1ccc(O)cc1,0,0.45929193,4071 -294269,O=C(O)C(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.39629322,5797 -294329,C=CCN(CC=C)c1ncnc2[nH]ncc12,0,0.2564868,12295 -294342,CCn1c(=S)[nH]c2c(=O)n(C)c(=O)n(C)c21,0,0.18269813,17610 -294345,Cn1c(=O)c2ncn(C)c2n(C)c1=O,0,0.14946249,20104 -294378,Cn1cnc2c(cnn2C)c1=O,0,0.24968128,12759 -294388,O=S(=O)(Oc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.39556274,5823 -294397,CC(=CC(=O)c1ccccc1)c1ccccc1,0,0.63759637,1310 -294415,O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.43350723,4700 -294418,Cc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)ccc1NS(=O)(=O)c1ccccc1,0,0.45986828,4060 -294481,COC(=O)C=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C,0,0.26836184,11530 -294494,CC1=CC(C)(C)NC(=S)N1c1ccc([N+](=O)[O-])cc1,0,0.4079532,5462 -294516,O=C1NC(=S)SC1=Cc1ccccc1Cl,0,0.5743909,2061 -294517,O=C1NC(=S)NC1=Cc1ccc(O)cc1,0,0.574641,2057 -294527,CCN1CCOC(c2ccccc2)C1,0,0.1986739,16407 -294568,O=[N+]([O-])c1ccc2nc(NN=Cc3ccc(O)cc3)sc2c1,1,0.84019357,168 -294572,COc1ccc(Cc2ccccc2C(=O)O)cc1,0,0.18355004,17544 -294574,O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.27342638,11221 -294587,Nc1cccc2c(=O)[nH][nH]c(=O)c12,0,0.3429992,7713 -294592,CC1(C)N=C(N)NC(Nc2ccc(Cl)cc2)=N1,0,0.37419534,6501 -294602,CC1CC(=O)c2ccccc2C1C,0,0.2485101,12853 -294610,c1ccc(CSc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.19007125,17070 -294615,Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.41190782,5325 -294616,CN(C)c1ccc(C(=O)C(O)c2ccccc2Cl)cc1,0,0.40825075,5447 -294647,CC=CC1OCC(CC)C(CCC)O1,0,0.53054994,2694 -294648,CCCC1OC(c2ccco2)OCC1CC,0,0.3559991,7195 -294663,Nc1cccc(N=[N+]([O-])c2cccc(N)c2)c1,0,0.43518433,4660 -294705,O=C1C(CO)C(CO)C(CO)C1CO,0,0.4821927,3583 -294707,O=C(O)c1ccccc1NN=Cc1ccccc1,0,0.2924322,10120 -294717,CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(O)CC12C,0,0.21126263,15406 -294744,CN(C)Cc1cccc(-c2ccccc2)c1O,0,0.42629766,4897 -294745,OCCNCc1cccc(-c2ccccc2)c1O,0,0.44865742,4313 -294748,COc1ccc(CCc2ccc3cc(OC)ccc3n2)cc1,0,0.58409196,1939 -294777,CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)NC1C,0,0.30258662,9580 -294799,COc1ccc(CNCCS(=O)(=O)NN2CCOCC2)cc1,0,0.16370882,19056 -294838,C[C@@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO,0,0.16619124,18883 -294850,C=C(CCO)C1=CCN(S(=O)C(C)(C)C)[C@H]1CCO,0,0.2009993,16237 -294872,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1ccccc1-2,0,0.6405294,1280 -294919,Clc1ccc(C=NN2CCCCCC2)cc1Cl,0,0.20424853,15994 -294980,CCC1(CCC(C)C)SC(N)=NC1=O,0,0.24611981,13019 -294982,CCCC(C)CC1(CCO)C(=O)NC(=S)NC1=O,0,0.14424932,20450 -294984,COC1=NC(=C(c2ccccc2)c2ccccc2)OC1=O,0,0.57052386,2112 -294996,CC1(C)CN=C(c2ccccc2)NC1,0,0.21299486,15296 -295002,Oc1cccc(CN2CCOCC2)c1O,0,0.3700723,6678 -295017,O=C(O)c1ccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.34187442,7750 -295018,COc1ccc(OC)c(C(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.54303706,2504 -295021,Cc1cc(-c2ccccc2)cc(C)n1,0,0.3340704,8104 -295049,CC(=O)N1CCc2ccc(N)cc21,0,0.28328192,10614 -295084,Cc1cc(C)c2c(c1)NP(=S)(c1ccccc1)N2,0,0.27552444,11098 -295085,COc1ccc2c(c1)NP(=S)(c1ccccc1)N2C,0,0.13543104,21091 -295090,S=C(c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.36981046,6682 -295117,O=CNc1c(Cl)cc2c(c1Cl)Cc1cc([N+](=O)[O-])ccc1-2,1,0.8273503,196 -295134,O=C(Nc1ccc([N+](=O)[O-])cc1)NN1CCCCCC1,0,0.28847665,10332 -295145,O=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)cc1,0,0.08727929,23424 -295161,CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-],1,0.88546735,82 -295174,Cc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1,0,0.54342943,2500 -295199,O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1,0,0.16653854,18857 -295210,COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2,0,0.7336332,590 -295217,O=C1NC(=O)C(Cc2ccccc2)C(=O)N1,0,0.26702663,11625 -295235,COc1ccc(C(=O)OC2C(OC)OCC(O)C2O)cc1,0,0.3540397,7272 -295239,Cc1cccc(N2CCN(C(=S)c3ccc4c(c3)OCO4)CC2)c1,1,0.4504149,4273 -295266,c1ccc(Oc2ncnc3ccccc23)cc1,0,0.33301735,8134 -295270,CC(=O)N(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1,0,0.45398256,4186 -295279,N#Cc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1C#N,0,0.60812026,1637 -295288,COC(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1,0,0.21317239,15276 -295303,Cn1c(N)c(N=O)c(=O)n(C)c1=S,0,0.36710867,6771 -295326,CCc1cccc(CC)c1N(COC)C(=O)CCl,0,0.92287755,39 -295346,CC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12,0,0.16351977,19075 -295352,O=C1c2ccccc2N[C@@H]2C=CC[C@@H]2N1O,1,0.23880659,13523 -295382,CC(=O)N(C(C)=O)c1ncn(C)c1S(=O)(=O)Nc1ccccc1,0,0.1878395,17247 -295387,Cc1ccc(CNc2ncnc3[nH]ncc23)cc1,0,0.37617967,6430 -295411,COc1cc(C(C)=NNC(=O)c2ccncc2)ccc1O,0,0.48341832,3556 -295412,CCCn1cnc2c(SCCc3ccccc3)nc(N)nc21,0,0.39996812,5705 -295414,CCCCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)nc(N)nc21,0,0.58227485,1962 -295416,CC(C)Sc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.42637503,4894 -295451,CCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1,0,0.35419193,7264 -295452,O=C1CCN(Cc2ccco2)C(=S)N1,0,0.19403696,16771 -295507,Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1O,1,0.93107545,32 -295515,Cc1cn(C(C)C)c(=O)n(-c2ccccc2)c1=O,0,0.19437532,16745 -295522,COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1C(NC(C)=O)CC2,1,0.8325647,184 -295529,O=c1[nH][nH]c(=O)c2nc(Nc3ccccc3)ncc12,0,0.37402457,6511 -295550,Cc1cccc(NC2CNC(=O)NC2=O)c1,0,0.23721002,13643 -295559,Clc1ccc(CSc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.3357425,8017 -295564,O=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,1,0.48671454,3489 -295589,COc1c(C=NNC(N)=O)c(OC)c(OC)c2c1CCO2,0,0.6287633,1403 -295598,CN(N=C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.41064218,5377 -295613,COc1ccc2oc(-c3ccncc3)cc(=O)c2c1,0,0.44675577,4359 -295659,O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2,0,0.6525463,1171 -295661,CC(SC(C)C(=O)NN=Cc1cccc(Cl)c1)C(=O)NN=Cc1cccc(Cl)c1,1,0.49527937,3311 -295666,CCOC(=O)c1nn(C)c(=S)n(C)c1=O,0,0.28328046,10615 -295682,Cc1cccc(N=NC(=S)NNc2cccc(C)c2)c1,0,0.4035177,5597 -295684,O=C(O)C(CCC(C(=O)O)c1ccccc1)c1ccccc1,0,0.26824915,11540 -295709,Nc1[nH][nH]c(=O)c1N=Nc1ccccc1,0,0.29795533,9832 -295711,CC1CCN(C(=O)CCCl)c2ccccc21,0,0.77715486,370 -295733,CN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(Oc4ccccc4)c3)C[C@@H]21,0,0.3604304,7032 -295738,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(C)=O)c1,0,0.28875652,10320 -295747,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2C)c1,0,0.53275555,2665 -295967,CCCCN1C=C(C(C)=O)C(=O)CC1,0,0.18934566,17128 -295981,CCOC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O,0,0.23777345,13603 -295999,O=[N+]([O-])c1cccc(Cn2cnc3c(=S)nc[nH]c32)c1,0,0.27789253,10948 -296009,O=C(O)c1cccc(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)c1,0,0.23548356,13770 -296014,Cc1ccc(NC2C(=O)NC(=O)NC2=O)cc1,0,0.3911932,5970 -296038,CC(SC(C)C(=O)NN=Cc1cccc(F)c1)C(=O)NN=Cc1cccc(F)c1,0,0.4481512,4327 -296040,COC(OC)C1(CCc2ccccc2)NC(=O)NC1=O,0,0.17334214,18325 -296053,CCc1cccc2c1NC(=O)C2=O,0,0.57830954,2014 -296065,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0,0.7172512,680 -296087,Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-],0,0.362455,6951 -296096,CC(=NNC(=O)c1ccncc1)c1cccc(Br)c1,0,0.47105268,3795 -296099,CC(=O)C1(O)C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,0,0.6734003,1008 -296110,CC(=O)C1(O)C(C)CC2C3CC(F)C4(O)CC(O)CCC4(C)C3CCC21C,0,0.6262678,1431 -296125,O=[N+]([O-])c1ccccc1C=NNc1ccccc1,0,0.58643115,1915 -296129,CSc1ncnc2[nH]ccc12,0,0.15325426,19824 -296131,COC(=O)CCc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.16484018,18981 -296171,O=C1NC(=O)C2(Br)Nc3ccc(Br)cc3C(=O)C2N1,0,0.41119134,5356 -296186,CC1CN(c2ccccn2)C(C)CN1C(=S)Nc1ccccc1,0,0.325874,8436 -296203,COc1cc(CN(C)C(=O)C(=O)c2c[nH]c3ccccc23)ccc1O,0,0.55939543,2263 -296208,Cc1ccccc1C(=O)N1CC1C,0,0.26124305,12008 -296225,COC(=O)c1ccc(Cn2cnc3c(N)ncnc32)cc1,0,0.37860858,6361 -296239,CN(C(=O)C=Cc1ccco1)c1ccccc1,0,0.528673,2724 -296265,CCOC(=O)C(CO)NC(=O)C1(NC(C)=O)CCCC1,0,0.22313577,14611 -296268,O=C(NN=Cc1ccc2c(c1)OCO2)C1CC1,0,0.36033106,7037 -296276,COc1c(NC(C)=O)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.46676743,3887 -296302,CC1CC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)C1(O)C(=O)CO,0,0.23529716,13781 -296340,Nc1ccc2c(c1)Cc1c(F)cccc1-2,0,0.57699084,2030 -296349,CC(=O)c1ccc2c(c1)CCN2,0,0.24198814,13309 -296364,O=C(O)C(Cc1ccccc1N(CCO)CCO)N1C(=O)c2ccccc2C1=O,0,0.17308012,18347 -296403,CCCCNC(=O)c1ccccc1C(=O)NC1(C(=O)NCCCC)CCCC1,0,0.18969935,17095 -296406,CCC(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.090533495,23312 -296435,CCOC(=O)Nc1ccc2c3c(cccc13)-c1ccccc1-2,1,0.6495706,1207 -296436,Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2,0,0.71713597,682 -296459,O=C(OCc1ccccc1)N1CCC2CC1c1cc(Cl)ccc12,0,0.23603909,13724 -296467,COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H]4[C@@H](C(=O)N2CC3)[C@H](C)ON4C)cc1,0,0.46164605,4015 -296480,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.5954969,1800 -296486,COc1cccc(-c2ccc3c(c2)C2CC3CCN2C(=O)c2ccc(Cl)cc2)c1,0,0.5107651,3027 -296488,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)c1,0,0.42718223,4869 -296512,CCOC(=O)N1CCC2CC1c1cc(Cl)ccc12,0,0.3612993,6999 -296525,Cc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1,0,0.45399523,4182 -296528,Cc1ccccc1C(=O)N1CCC2CC1c1cc(-c3ccc(F)cc3)ccc12,0,0.45584786,4140 -296536,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C)c1,0,0.24782152,12898 -296582,COC(=O)C[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC,0,0.07455461,23767 -296596,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.27519575,11113 -296614,COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,1,0.9494735,19 -296623,Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1,1,0.6163201,1546 -296625,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1,0,0.6386643,1298 -296626,CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1,0.710354,727 -296630,CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23,0,0.38635495,6127 -296635,O=c1c(Cl)c(O)ccn1C1OC(CO)C(O)C1O,0,0.3886986,6047 -296636,COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(N)CC2,1,0.9510493,16 -296639,CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C,1,0.74258417,526 -296650,CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1,0.9608532,9 -296671,CC(C)C(=O)Nc1cccc(COc2cccc(CN(Cc3ccccc3)C(=O)OC(C)(C)C)c2)c1,0,0.3343626,8091 -296680,CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.39971855,5712 -296686,C=CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H]1c1ccccc1Br,0,0.37791324,6381 -296690,O=[N+]([O-])c1ccc(COc2cccc(CN3CCCC3)c2)cc1,0,0.2539156,12451 -296691,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCCC2)c1,0,0.26149675,11993 -296698,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCCCC2)cc1,0,0.1845716,17484 -296702,O=[N+]([O-])c1ccc(COc2ccccc2CN2CCOCC2)cc1,0,0.18021011,17829 -296743,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)C1CCCCC1,0,0.19741766,16527 -296771,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1,0,0.14415193,20458 -296783,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)CC1,0,0.15762298,19524 -296787,CCCn1c(CCNc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.5209773,2854 -296836,NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCC1,0,0.1706476,18540 -296839,Oc1ccc2ccccc2c1C=NNc1ccccn1,1,0.8277335,195 -296840,CN(C)c1ccc(C=NNc2ccccn2)c(Cl)c1,0,0.57094866,2105 -296847,CCC(=O)c1ccc(OC)c(OC)c1OCc1ccccc1,0,0.24580532,13044 -296874,CNC(=O)OCc1nc(SSC(C)(C)C)n(C)c1COC(=O)NC,1,0.22034778,14802 -296905,O=C(NNc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.36613962,6808 -296909,CSC(=S)NN=C(C)c1cccc(C)n1,1,0.38667756,6118 -296915,COc1ccc(N=Cc2ccc(N(CCC#N)CCC#N)cc2)cc1,0,0.6497362,1202 -296918,O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,0,0.6285648,1407 -296921,CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1,0,0.66347736,1082 -296976,COc1cccc(C(C#N)NCCCNC(C#N)c2cccc(OC)c2OC)c1OC,0,0.57883215,2006 -296989,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,0,0.66737103,1059 -296992,CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.26004633,12080 -296993,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.2512093,12638 -296997,COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1,1,0.7472212,507 -297008,NC1=C(Br)C(=O)c2ncccc2C1=O,1,0.636889,1322 -297033,Cn1c(=O)c2c(nc(CCC3CCCC3)n2C)n(C)c1=O,0,0.1726325,18384 -297039,CCOC(=O)N1C(=O)NC(=O)C1c1ccc(OC)cc1,0,0.16602081,18889 -297061,COc1cc(C)c(C2NC(=O)c3ccccc3N2)cc1C,1,0.8050574,271 -297064,COC(=O)C1=C(C)NC(=S)NC1c1ccc(N(CCCl)CCCl)cc1Cl,0,0.79877096,289 -297080,O=C(O)C1OC1(c1ccccc1Cl)c1ccccc1Cl,0,0.41067216,5375 -297086,COC1=C(Br)C(=O)c2ncccc2C1=O,1,0.642216,1269 -297087,O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O,0,0.6447782,1245 -297110,NNC(=O)c1nnsc1-c1csnn1,0,0.31672865,8892 -297116,NC(=S)N=Nc1ccc(O)cc1,0,0.44964838,4292 -297131,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1,0.6582576,1125 -297142,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,0,0.8124891,248 -297152,O=c1cc(C=NNc2ccccc2)[nH]c(=O)[nH]1,0,0.54155475,2524 -297154,Cc1ccc2c(c1C)C(=O)C(=O)N2,0,0.5305601,2693 -297158,NCC1OC(n2cnc3c(N)ncnc32)CC1O,0,0.3297916,8262 -297168,CC1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.35446936,7254 -297178,O=c1cc(C=NNc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1,0,0.64828455,1214 -297188,COc1cccc(C=NNC(=O)CCCC(=O)NN=Cc2cccc(OC)c2)c1,0,0.4695904,3827 -297189,O=C(CCCC(=O)NN=Cc1ccc(Cl)cc1Cl)NN=Cc1ccc(Cl)cc1Cl,0,0.8246956,202 -297236,Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO,0,0.8526464,147 -297238,Cc1cn(C2CC(O)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O,0,0.2545881,12415 -297253,CC(C)=N/N=C1/NC(=O)C(c2ccc(Cl)cc2)S1,0,0.29241848,10123 -297305,CCN(C(C)=O)c1cnc(C=NNC(N)=S)c2ccccc12,1,0.39986402,5709 -297306,COc1ccc(/C=C2/CCCc3ccccc3C2=O)cc1,1,0.7906863,320 -297320,CCN1CC(C)(C)N(C(=O)c2ccccc2)CC1(C)C,0,0.2791338,10875 -297336,COc1cccc(C(C)=C2SC(=S)NC2=O)c1,0,0.47199103,3777 -297368,CNc1nc(=O)n(C2CCCO2)cc1C,0,0.18203595,17672 -297375,O=C1CCCCC1Nc1ccc([N+](=O)[O-])cc1,0,0.21103722,15420 -297381,N#CC1(C#N)OC12CCS(=O)(=O)c1ccccc12,0,0.26835343,11533 -297395,Cc1cc2ccccc2nc1-c1ccccc1F,0,0.589791,1875 -297419,CCC1([N+](=O)[O-])COP(N)(=O)OC1,0,0.35795003,7124 -297439,NC(=O)c1nccc2ccccc12,0,0.3467514,7551 -297443,COc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1,0,0.6171416,1535 -297445,COc1ccc(C(=O)N(c2ccccc2)c2nccc3ccccc23)cc1OC,0,0.6995003,809 -297452,O=C1c2ccccc2C(=O)N1CCC1(O)C(c2ccccc2)=Nc2ccccc21,0,0.36285016,6933 -297494,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC(C)(C)C)CC1,0,0.31855452,8812 -297497,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CC2CCC(C)CC2)CC1,0,0.3986014,5733 -297525,COc1cccc(CN(C)CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)c1,0,0.22517833,14462 -297537,COc1ccc(CNCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1,0,0.46137166,4019 -297566,NCC(=O)NCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0,0.32008058,8732 -297627,CNC(=O)Oc1ccccc1OC(C)C,0,0.24589804,13040 -297724,CC(=Nc1ccccc1)C1=C(O)C(CC(C)C)NC1=O,0,0.3260082,8431 -297742,NC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21,1,0.63730365,1316 -297769,Nc1cc(=O)[nH]c2ncnn12,0,0.23410423,13870 -297773,Cc1ccc(S(=O)(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1,0,0.584293,1933 -297820,O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1,1,0.51848227,2886 -297827,COc1cccc(OC)c1OC(=O)c1ccccc1,0,0.36423883,6881 -297847,O=c1c([N+](=O)[O-])cn(O)cc1[N+](=O)[O-],0,0.3042826,9489 -297852,COC(=O)C1OC1c1cc([N+](=O)[O-])ccc1OC,0,0.2261729,14404 -297854,CC1([N+](=O)[O-])COP(=O)(Nc2ccc(F)cc2)OC1,0,0.23077357,14090 -297859,CC1([N+](=O)[O-])COP(=O)(Nc2ccc(Cl)cc2)OC1,0,0.27360073,11212 -297873,CN(CC(=O)O)Cc1oc(CO)cc(=O)c1O,0,0.15248708,19876 -297883,CCOc1ccccc1C=NNC(=O)c1cccc2ccccc12,0,0.7733794,386 -297897,CC1(C(=O)O)CC12c1ccccc1-c1ccccc12,0,0.4237715,4962 -297905,c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1,0,0.40735272,5485 -297908,Nc1c(Br)cc2c(c1Br)C(O)c1ccccc1-2,0,0.7289847,618 -297933,CC1=C(C)CC2(C(=O)NC(=S)NC2=O)C(C)C1,0,0.30795744,9296 -297971,N=c1c2ccccc2nnn1-c1ccccc1[N+](=O)[O-],0,0.6143233,1568 -297976,N#CCOc1ccccc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O,0,0.14460234,20434 -297998,O=C(NC1CCCCCCC1O)c1ccccc1,0,0.25189736,12583 -298009,O=[N+]([O-])c1ccccc1C=CC=NN=Cc1ccccc1O,0,0.6608163,1108 -298039,CSc1cccc(NP2(=O)OCC(C)([N+](=O)[O-])CO2)c1,0,0.24558356,13061 -298071,O=C1NC(=S)NC(=O)C1Cc1ccccc1,0,0.2533413,12495 -298106,Nc1cc2c(cc1Br)-c1c(C(=O)O)cccc1C2O,0,0.36406747,6887 -298125,O=C1CSC(=S)N1N=Cc1ccccc1O,0,0.37553072,6452 -298135,O=C(NCCc1ccccc1O)c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.44579023,4382 -298138,O=C(O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O,0,0.46828178,3852 -298144,O=CN(CCNc1ccccc1)c1ccccc1,0,0.4663287,3897 -298153,COc1ccc(C=C2SC(=S)NC2=O)c(OC)c1OC,0,0.6329182,1355 -298193,Cc1ccc(Nc2n[nH]c(=S)s2)cc1F,0,0.33935004,7856 -298220,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C(C)C)cc3)c2S1(=O)=O,0,0.27957574,10859 -298248,O=S(=O)(NC(CO)Cc1ccccc1)c1ccc(Br)cc1F,0,0.34761193,7515 -298258,COc1ccc(CNCCS(=O)(=O)NCc2ccc(OC)cc2)cc1,0,0.24296378,13235 -298310,Cc1cc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)ccc1[N+](=O)[O-],0,0.42085642,5056 -298313,CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.30667624,9361 -298321,CCCCCCCCNS(=O)(=O)CCNC1CC1,0,0.32174432,8651 -298322,CCCCCCCCNS(=O)(=O)CCNCCCC,0,0.32579634,8440 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/metrics.json deleted file mode 100644 index 677517e23971caa2eda6c5fe3f80e7f94abd3851..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:1d59c33a6712d87330d3137fc95c205b601c04499c5c6c958d845a981149f00d -size 1561 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/predictions.csv deleted file mode 100644 index 755a014bf4d5e2425cf4fb8cec28b2ba13e948c9..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_5/predictions.csv +++ /dev/null @@ -1,23798 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -4,Clc1ccccc1-c1nc(-c2ccncc2)no1,0,0.21737556,14655 -11,O=C(O)CCCCCCCC(=O)O,0,0.17271423,18085 -27,NCCCC(=O)O,0,0.24931975,12508 -43,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.2771157,10782 -51,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.84168196,182 -54,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.25712186,12012 -60,COc1ccc(C(=O)N2CCCC2=O)cc1,0,0.18786621,16915 -62,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0,0.63427126,1344 -87,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0.14436059,20184 -93,O=P1(N(CCCl)CCCl)NCCCO1,0,0.52611935,2758 -97,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0,0.58157545,1942 -102,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0,0.4775564,3681 -115,Clc1cccc(N2CCNCC2)c1,0,0.35685804,7121 -120,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0,0.35951364,7033 -127,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.24023823,13091 -131,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.39557576,5830 -133,Clc1cccc(Cl)c1NC1=NCCN1,0,0.25287884,12280 -150,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.3726576,6557 -156,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0,0.16647209,18586 -178,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.16293348,18868 -185,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.4052293,5531 -186,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.24307337,12909 -214,NCC1(CC(=O)O)CCCCC1,0,0.17683738,17765 -220,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.33462673,8012 -225,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.20691507,15424 -229,Nc1c2c(nc3ccccc13)CCCC2O,0,0.52579045,2763 -246,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0,0.24598245,12734 -247,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.3845144,6168 -249,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.3845144,6169 -255,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.4702917,3818 -262,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.30200166,9478 -263,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.30200166,9479 -266,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0,0.48536342,3524 -272,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0.31082568,9060 -286,CNC1(C)C2CCC(C2)C1(C)C,0,0.31762773,8747 -298,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.4226013,5046 -299,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.4226013,5047 -326,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0,0.3470292,7502 -328,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0,0.24433862,12831 -346,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0.4760134,3708 -361,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0,0.21500239,14817 -363,NC(=O)c1cnccn1,0,0.15547484,19399 -368,CCC1(c2ccccc2)C(=O)NCNC1=O,0,0.25187305,12348 -387,c1ccc2nc(N3CCNCC3)ccc2c1,0,0.26839826,11296 -389,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0,0.40684062,5498 -415,CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1,0,0.33302248,8076 -437,NCCS(=O)(=O)O,0,0.29946712,9594 -438,NCCS(=O)(=O)O,0,0.29946712,9595 -442,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.22926499,13827 -461,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.59972364,1711 -472,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0,0.13240443,20984 -475,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0,0.19308962,16514 -476,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0,0.19308962,16515 -484,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.4871011,3486 -490,Cc1cccc(C)c1NC1=NCCCS1,0,0.297806,9689 -506,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0,0.17753959,17703 -525,CCOc1ccc(NC(C)=O)cc1,0,0.27469108,10929 -526,Nc1ccc(S(N)(=O)=O)cc1,0,0.31721932,8770 -535,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.42824006,4892 -547,Nc1ccc(O)c(C(=O)O)c1,0,0.2403943,13080 -552,CCCCOC(=O)c1ccc(N)cc1,0,0.19599104,16305 -570,COc1ccc(C(=O)c2ccccc2)c(O)c1,0,0.49028102,3439 -573,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.26629874,11432 -578,COc1c2occc2cc2ccc(=O)oc12,0,0.44553152,4448 -593,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.1565167,19325 -595,CCc1cc(C(N)=S)ccn1,0,0.31678268,8798 -599,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.5941115,1782 -605,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.5661282,2161 -613,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0.25667706,12035 -618,O=C(O)c1ccccc1OP(=O)(O)O,0,0.19736469,16186 -622,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2,0,0.42678154,4935 -625,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0,0.24930717,12511 -644,CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32,0,0.29872498,9645 -660,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0,0.20615652,15489 -664,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.8411065,183 -684,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0,0.47845632,3663 -687,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,0,0.47845632,3664 -699,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0,0.31172743,9017 -708,CCC(=O)c1ccc(O)cc1,0,0.336438,7949 -712,O=C(O)CCCc1ccccc1,0,0.24477227,12803 -724,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.20953047,15209 -725,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.20953047,15210 -726,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.20953047,15211 -759,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.26551092,11486 -771,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0,0.42718595,4922 -774,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.21960118,14514 -775,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.21960118,14515 -781,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0.26018903,11817 -783,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0.26018903,11818 -784,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.204957,15575 -785,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.204957,15576 -801,CC(=O)NC(Cc1ccccc1)C(=O)O,0,0.15766558,19234 -818,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1,0.18886302,16830 -837,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0,0.3805258,6296 -843,O=c1[nH]c2cc(Cl)ccc2o1,0,0.32749507,8319 -870,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.27073523,11170 -878,CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,0,0.25373757,12222 -880,CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,0,0.25373757,12223 -902,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.41076455,5391 -908,NNCCc1ccccc1,0,0.28350693,10425 -912,CNCCCC1c2ccccc2C=Cc2ccccc21,0,0.21640441,14734 -932,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0,0.5101599,3065 -939,C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C,0,0.6787656,925 -956,c1ccc(CC2=NCCN2)cc1,0,0.27181324,11105 -981,C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.31226823,8998 -992,O=C1c2ccccc2C(=O)C1c1ccccc1,0,0.616225,1526 -993,O=C1c2ccccc2C(=O)C1c1ccccc1,0,0.616225,1527 -994,C[C@H]1C[C@@H]2[C@@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0,0.4665976,3902 -999,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.24814285,12583 -1004,Cc1cc(=O)oc2cc(O)ccc12,0,0.43227315,4794 -1009,COc1ccccc1OC[C@H](O)CO,0,0.291737,9997 -1014,CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O,0,0.44777977,4391 -1048,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0,0.39476836,5855 -1088,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.287036,10231 -1092,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0.27128655,11143 -1095,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,0,0.26437193,11559 -1098,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0,0.2277462,13938 -1099,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0,0.2277462,13939 -1101,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0,0.4554076,4191 -1142,NCC1CCC(C(=O)O)CC1,0,0.24787572,12607 -1160,Nc1[nH]c(=O)ncc1F,0,0.27166492,11116 -1183,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.42459083,4982 -1199,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0,0.33773008,7884 -1203,C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,0,0.18257011,17318 -1212,COc1c2c(cc3c1OCO3)CCN(C)C2,0,0.24730536,12642 -1241,CCN(CC)c1cc(C)nc2ncnn12,0,0.14823945,19891 -1262,CCOC(=O)n1ccn(C)c1=S,0,0.28083593,10582 -1266,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.47934344,3643 -1276,CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C,0,0.25953466,11863 -1298,NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O,0,0.32089493,8595 -1313,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.23025021,13768 -1316,CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C,0,0.13040161,21113 -1317,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,0,0.28309605,10449 -1323,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0,0.28207576,10506 -1333,CC(C)(C)NC[C@H](O)COc1cccc2c1CCC(=O)N2,0,0.1947294,16401 -1345,CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O,0,0.47036585,3814 -1361,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,0,0.42684075,4933 -1364,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0,0.36795226,6744 -1386,CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C,0,0.22567709,14092 -1425,CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1,0,0.26390857,11593 -1426,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0,0.13881722,20552 -1429,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0,0.7083873,725 -1430,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0,0.7083873,726 -1432,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.19746178,16179 -1464,CNC[C@H](O)c1ccc(O)c(O)c1,0,0.190286,16720 -1484,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.41585875,5252 -1488,CC(N)C12CC3CC(CC(C3)C1)C2,0,0.33815575,7870 -1501,CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3CC12,0,0.16990593,18309 -1513,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,0,0.5743977,2043 -1516,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.25509948,12139 -1532,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,0,0.22063068,14444 -1536,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,0,0.43946943,4603 -1551,[N-]=[N+]=N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,0,0.3182985,8711 -1554,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3417885,7723 -1561,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,0,0.34480518,7601 -1564,O=c1ccc2ccccc2o1,0,0.26171124,11733 -1573,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.5541577,2334 -1578,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,0,0.42459083,4983 -1583,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1,0.9478411,23 -1587,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.3208168,8601 -1597,Cc1ccc(SCCC(=O)N2CCC(C)CC2)cc1,0,0.17283559,18079 -1618,COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1,0,0.5317612,2658 -1632,CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1,0,0.08403837,23235 -1641,CCn1c(NC)cc(=O)n(C)c1=O,0,0.17846748,17637 -1666,Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1,0,0.53489095,2606 -1668,C=CCSc1ncc(C#N)c(N)n1,0,0.32346278,8484 -1701,COC(=O)c1sccc1NC(=O)c1sccc1C,0,0.26871756,11276 -1714,COC(=O)c1cc(NC(=O)c2cc(C)oc2C)cc(C(=O)OC)c1,0,0.37547618,6468 -1718,COc1ccc2oc(=O)c(-c3nc4ccccc4o3)cc2c1,0,0.75694937,478 -1758,Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cn1,0,0.35819557,7082 -1782,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3Cl)cc2)cc1,0,0.62555987,1432 -1793,O=C(Nc1ccccc1F)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.46367484,3986 -1798,CC(CNC(=O)CC(C)(C)C)NC(=O)CC(C)(C)C,0,0.18927535,16798 -1803,CC1=C(C(=O)NCc2ccccc2)C(c2cc(Br)cc(Br)c2OC(C)C)NC(=O)N1,0,0.35112262,7332 -1809,COc1ccc(Cl)cc1C(=O)NCc1cnn(C)c1C,0,0.19848546,16109 -1816,COC(=O)c1sccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.4308263,4826 -1823,CCn1c(NCc2ccccn2)nc2ccccc21,0,0.31337103,8947 -1831,O=C(Nc1cc2c(cc1Br)OCCO2)c1ccco1,0,0.26005208,11830 -1844,CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2,0,0.23207729,13629 -1866,COC(=O)c1cccc(COC(=O)c2ccc(N(C)C)cc2)c1,0,0.21185434,15038 -1868,CCO/C=C1/C(=O)N(C(C)=O)c2ccccc21,0,0.43492928,4722 -1870,Cc1nnsc1C(=O)Nc1ccc(Cl)cc1,0,0.33416063,8032 -1874,CCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl,0,0.1666751,18573 -1897,Cc1ccc(OC(=S)Nc2ccc(F)cc2)cc1,0,0.36765844,6757 -1958,Cc1scc(C(=O)N/N=C/c2ccco2)c1C,0,0.4905202,3434 -1976,c1ccc(Cn2nnc(-c3ccccc3)n2)cc1,0,0.20848532,15290 -1978,COc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1,0,0.381807,6245 -1979,Cc1nn(C)c(C)c1C1Nc2ccccc2C(=O)N1O,0,0.37277412,6552 -1987,COc1cccc(CNc2ccc(N3CCC(C)CC3)cc2)c1OC,0,0.41844898,5182 -1998,CC(=O)Nc1nc(-c2ccccc2)ns1,0,0.14729732,19961 -2018,COc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1,0,0.31031242,9080 -2038,CC1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1,0,0.2972945,9713 -2074,CCCCCNC(=O)CCc1ccccc1,0,0.17893673,17593 -2089,CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1,0,0.5428031,2488 -2092,COCCCN(C(=O)Nc1cccc(Cl)c1)C(C)c1ccccn1,0,0.1680509,18459 -2102,Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl,0,0.33588773,7962 -2129,Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C,0,0.60130715,1688 -2130,COc1cc(-c2ccccc2)nc2ccccc12,0,0.66193604,1076 -2142,CC(C)=CCC/C(C)=C/C(=O)O,0,0.4638748,3981 -2149,COc1ccc(C(=O)O)c(O)c1,0,0.20982215,15187 -2180,CNC(=O)Oc1ccc2ncccc2c1,0,0.39897123,5722 -2198,COc1ccc(C(=O)n2nnc3ccccc32)cc1OC,0,0.21630663,14744 -2203,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1C,0,0.20003495,15981 -2209,COc1cc(OC)c(NC(=O)CC(C)=O)cc1Cl,0,0.16474043,18727 -2211,COc1cc(C2NC(=O)CS2)cc(OC)c1OC,0,0.4554071,4192 -2216,O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccccn1,0,0.4255601,4961 -2219,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.22775222,13937 -2227,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCC1,0,0.3086329,9156 -2229,COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1,0,0.8009632,304 -2235,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.20952395,15212 -2266,CCOC(=O)C1CCCC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1,0,0.191135,16661 -2268,Cc1cc(=O)c2cc(Br)ccc2[nH]1,0,0.50882024,3082 -2277,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N(CCCl)CCCl)cc12,0,0.4316424,4810 -2284,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)n1,0,0.24082054,13044 -2289,O=C(O)C1CCCCC1C(=O)NCc1ccccc1,0,0.17071164,18237 -2296,O=C(O)CCn1c(SCc2cccc3ccccc23)nc2ccccc21,0,0.38524806,6149 -2335,Cc1ccccc1CN1CCN(S(C)(=O)=O)CC1,0,0.26473677,11527 -2375,CCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1,0,0.1318719,21026 -2378,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C)C2)c1,0,0.22722468,13980 -2379,CCN(CC)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccccc2)c1,0,0.16497941,18705 -2387,O=C(O)CCCCc1nc2ccccc2s1,0,0.20937282,15225 -2390,CCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1,0,0.10230204,22559 -2429,CS(=O)(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.26690277,11394 -2438,CCOC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.11627834,21912 -2444,CCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.4499793,4333 -2454,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1,0,0.24750532,12628 -2467,CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2Cl)nc1C,0,0.30955487,9126 -2472,COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.24037978,13081 -2487,Cc1cc(OC(C)C)nc(-c2ccccc2O)n1,0,0.36495706,6849 -2488,Cc1nnc(NC(=O)c2ccccc2C(=O)O)s1,0,0.12385869,21493 -2496,O=S(=O)(NCc1ccccn1)c1ccccc1,0,0.23731881,13293 -2505,Cc1ccc(S(=O)(=O)NC2CCC(C(=O)O)CC2)cc1,0,0.17890756,17596 -2508,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.29164284,10003 -2522,COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1OC,0,0.11453515,21990 -2529,CC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.2247628,14174 -2532,CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.3170679,8780 -2538,COc1ccc(N2CCN(C(c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1,0,0.5439186,2468 -2544,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1,0,0.25336245,12245 -2549,CCOc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1,0,0.29048193,10069 -2554,C=CCc1cccc2cc(C(=O)O)c(=O)oc12,0,0.17738266,17719 -2561,O=C(Nc1nccs1)c1csc2c1CCCC2,0,0.25487638,12155 -2564,CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C,0,0.43878633,4624 -2569,COC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.105668075,22406 -2591,CCN(CC)CC(O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1,0,0.3945374,5862 -2598,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.2035954,15685 -2610,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1,0,0.12377735,21497 -2621,CCOc1nc(NCCN2CCOCC2)nc(NC(C)C)n1,0,0.20853685,15288 -2631,CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.28624114,10267 -2639,O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.100912236,22627 -2659,COc1cccc(Nc2nc(C)cc(C)c2C#N)c1,0,0.69433004,820 -2666,CCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1,0,0.24688075,12669 -2668,Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.24736802,12636 -2679,COC(=O)Cn1c(C)c(C#N)c2ccccc21,0,0.16129293,18984 -2685,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1,0,0.14354493,20248 -2692,CNC(=O)CSc1nnnn1-c1cc(C)ccc1C,0,0.21615578,14757 -2694,CCn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.16218671,18923 -2722,CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.25820532,11954 -2733,COc1cccc(-c2nnn(CC(C)=O)n2)c1,0,0.17044476,18264 -2736,O=C(COc1ccc(Br)cc1)N1CCOCC1,0,0.09988624,22674 -2751,CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,0,0.3257841,8392 -2754,O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)n[nH]1,0,0.5081305,3090 -2762,Cc1ccc(C(=O)/C=C2\NCCNC2=O)cc1,0,0.5707947,2092 -2770,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC,0,0.12064388,21652 -2777,Nc1nc2ccccc2n1/N=C/c1cccnc1,0,0.4161949,5243 -2792,Cc1ccccc1-n1c(-c2ccco2)nc2ccccc2c1=O,0,0.60015535,1703 -2816,Cn1ccnc1SCC(=O)Nc1ccccc1,0,0.18116382,17437 -2819,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.3034333,9413 -2843,CC(=O)Nc1ccc2nc(C)n(Cc3ccc(Cl)cc3)c(=O)c2c1,0,0.45549792,4186 -2892,CCC(Sc1nc2ccccc2s1)C(=O)Nc1cc(C)on1,0,0.20474465,15597 -2893,COc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.22545764,14113 -2897,CCOC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1,0,0.20672145,15444 -2902,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1OC,0,0.13721856,20659 -2906,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.19952188,16025 -2932,Cc1c(C=O)c2ccccc2n1CC(=O)N1CCc2ccccc2C1,0,0.48609182,3511 -2942,Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.30770165,9208 -2948,COc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1,0,0.27973244,10644 -2960,CC(C)n1cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccccc2)cn1,0,0.16123854,18990 -2966,CCOC(=O)N1N=C(CC)CC1(O)C(F)(F)F,0,0.44471872,4467 -2972,Cc1cccc(N(C(=O)CCC(=O)Nc2cccnc2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.12235355,21560 -2974,O=C1CC(c2ccc(F)cc2)CC(O)=C1C=NCCN1CCNCC1,0,0.24046208,13071 -2981,CCC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.13800575,20607 -3003,CCC(Sc1ncccn1)C(=O)Nc1cc(C)on1,0,0.12899022,21199 -3050,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N(CC)CC)n3C)cs2)cc1,0,0.10116818,22618 -3057,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.12553729,21397 -3058,CSc1nc(C)cc(C)c1C(N)=O,0,0.25696146,12019 -3101,CCn1c(CNc2ccc(C)cc2)nnc1SCC(N)=O,0,0.07266686,23512 -3117,CC(C)(CO)Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.30344948,9412 -3120,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1,0,0.142842,20298 -3121,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.24275517,12927 -3124,Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2)cc1,0,0.11935072,21736 -3136,Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1,0,0.13065061,21097 -3183,COC(=O)c1ccccc1S(=O)(=O)C(C)(C)C,0,0.16039714,19050 -3188,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.1817937,17391 -3191,CCN(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0,0.19341902,16488 -3195,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.1354744,20784 -3214,N/C(=N\O)C(Cc1cccs1)C(=O)Nc1cccc(F)c1,0,0.13751534,20641 -3220,CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2)nc1C,0,0.23374334,13521 -3235,C/C=C(\C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,0,0.5587346,2265 -3276,CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC,0,0.07168653,23533 -3278,COc1ccc(N2C(=O)CC2(/C=C/c2ccccc2OC)C(=O)NC2CCCC2)cc1,0,0.764444,438 -3280,CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.20725365,15397 -3297,CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2C)s1,0,0.23765033,13269 -3303,COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1,0,0.13242224,20981 -3335,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.14988796,19774 -3336,CC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.24124898,13022 -3378,COC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2,0,0.37628433,6435 -3386,COc1ccc(-n2ncc3c(SCC(=O)N4CCN(c5ccccc5OC)CC4)ncnc32)cc1,0,0.48533985,3526 -3403,NC(=O)C1CCN(C(c2ccccc2)c2nnnn2C2CCCC2)CC1,0,0.13722968,20658 -3438,COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.24164067,12998 -3439,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)Nc1ccc(F)cc1F,0,0.268132,11313 -3454,CC(C)NC(=O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.13873364,20562 -3455,CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(C(C)C)cc1,0,0.42353857,5014 -3462,Cc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.38364843,6195 -3469,CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.08971242,23053 -3479,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)C1CSC(=O)C1,0,0.16818272,18445 -3503,CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.73683554,577 -3511,Cc1ccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)cc1,0,0.515835,2943 -3523,CCN(CC)C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,0,0.41351718,5304 -3552,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.1605949,19041 -3568,Cc1c(Cl)cccc1NC(=O)CC1NCCNC1=O,0,0.2366363,13338 -3588,Cn1c(SCC#N)nnc1-c1cnccn1,0,0.2015877,15844 -3602,COc1ccc(OC)c(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.19163965,16620 -3647,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.109445035,22240 -3652,CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.5043614,3155 -3684,Cc1cc(N)n2nc(C)c(-c3ccccc3)c2n1,0,0.54057235,2516 -3740,C=CCOc1c(CNn2nnnc2N)cccc1OC,0,0.24022618,13093 -3765,CCNC(=O)Cn1cc(C#N)c2ccccc21,0,0.25158703,12367 -3768,CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1,0,0.32972962,8225 -3771,COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1,0,0.21800731,14612 -3778,COCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.1887066,16848 -3791,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCCC2)CCCCC1,0,0.1283882,21231 -3806,Cc1cccc(OCC(=O)Nc2nnn(C)n2)c1C,0,0.19047418,16709 -3809,O=C(Nc1ccccc1N1CCCC1)c1cccnc1Cl,0,0.30487147,9333 -3825,Cc1ccc(SC(=C(Cl)Cl)C(=C2NCCN2)[N+](=O)[O-])cc1,0,0.23541218,13416 -3829,CCOC(=O)c1cc2occc2n1CC(=O)NCCOC,0,0.13670592,20695 -3840,Cc1ccc(OCC(=O)N2CCCc3ccccc32)cc1,0,0.20616564,15486 -3856,CCCc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.31557626,8852 -3877,COc1ccc(Nc2ccc(-c3ccccc3F)nn2)cc1OC,0,0.6078651,1613 -3903,CC(C)COc1ccccc1C(=O)NC(CO)C(=O)O,0,0.18110506,17444 -3906,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.15589233,19375 -3926,CCCCC(CCC(=O)Nc1nccs1)C(=O)O,0,0.22973943,13798 -3928,COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(c3nnnn3Cc3ccccc3)C(C)C)cc2c1,0,0.40055317,5679 -3936,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(-c3ccc(C)cc3)o2)c1,0,0.29271108,9950 -3939,Cc1ccc(CSc2ncccc2C(=O)O)cc1,0,0.1305632,21103 -3943,CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.45125818,4302 -3944,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.21799792,14615 -3953,CCN(CC)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.24012446,13105 -3954,Cc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.15212098,19621 -3960,COCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.26926917,11252 -3964,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)o2)cc1,0,0.20015015,15972 -3996,CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.18761963,16932 -4005,CCCCc1ccc(-c2ccc(Br)cc2O)nc1,0,0.4859124,3514 -4011,COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.17025854,18284 -4012,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1OC,0,0.2010576,15891 -4021,CC(Sc1ccccn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24433355,12832 -4039,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(C)=O,0,0.13293537,20948 -4068,COc1ccc(-c2nnn(CCC(=O)O)n2)cc1,0,0.12169625,21595 -4070,COC(=O)Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.2438402,12861 -4108,Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1,0,0.226005,14069 -4139,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1,0,0.20080508,15914 -4142,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.110344514,22196 -4183,CCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.53772354,2550 -4186,CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0,0.20550053,15539 -4197,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)n1,0,0.15244696,19605 -4198,COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.36190876,6943 -4206,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1,0,0.26442632,11550 -4209,CCCCNS(=O)(=O)c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.39301896,5900 -4245,Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)N(C)C)cc2c1,0,0.23428798,13490 -4261,CN1C(=O)CC(C(=O)O)SC1=Nc1ccc(F)cc1,0,0.15077595,19714 -4263,Cc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12,0,0.29400483,9883 -4264,CCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1,0,0.5716778,2082 -4269,Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc1,0,0.6372231,1318 -4278,COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)ccc1-n1cnnn1,0,0.37611902,6440 -4303,Oc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccco2)C1,0,0.78655225,361 -4317,CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.08569077,23181 -4322,CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.1740585,17993 -4329,O=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1,0,0.09974218,22679 -4367,O=C(O)CN1C(=O)SC(Nc2ccccc2)C1=O,0,0.1423113,20333 -4375,Cc1cccc(NC2SC(=O)N(CC(=O)O)C2=O)c1,0,0.15500002,19441 -4406,CN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1,0,0.13829562,20594 -4410,Cc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.1969766,16219 -4422,COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1,0,0.18596871,17068 -4441,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)[nH][nH]c1=O,0,0.47877002,3657 -4470,Cc1ccccc1NCc1ccc(O)c2ncccc12,0,0.87701404,116 -4474,CC1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1,0,0.19571967,16325 -4510,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.29547808,9803 -4533,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.16864878,18412 -4543,Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O,0,0.6843933,886 -4588,CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,1,0.27567753,10860 -4598,Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.15978014,19094 -4603,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.17894977,17590 -4605,CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccn2)c1,0,0.22386852,14229 -4612,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1C,0,0.10833982,22292 -4621,Cn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21,0,0.21856125,14575 -4626,O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.12905239,21190 -4659,CC(C)N1CC(C(=O)O)CC1=O,0,0.15885735,19146 -4700,CC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C,0,0.1906083,16697 -4705,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.36662924,6799 -4714,CCN(CC)S(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.5169315,2925 -4715,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.48621944,3508 -4718,CCS(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09170491,22996 -4727,COc1cc(-c2nc3ccccc3s2)ccc1O,0,0.6673934,1019 -4745,CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.18394677,17215 -4756,CCOc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)c1,0,0.32508823,8420 -4770,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccccc2O)=NO1,0,0.30708453,9235 -4801,Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1,0,0.6849976,882 -4810,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.115686886,21943 -4825,O=S(=O)(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14042738,20449 -4828,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.26776382,11338 -4848,CC(C)(C)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.3488293,7423 -4865,COCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.16620962,18610 -4867,CCOc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12,0,0.42296526,5035 -4908,C=CCc1c(C)nc(N)[nH]c1=O,0,0.2140702,14879 -4931,Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Br,0,0.11109595,22169 -4936,CCO/C(=C/c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])CC,0,0.35030973,7369 -4949,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,0,0.83074075,209 -5024,CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(=O)[nH]1,0,0.10542155,22418 -5029,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1O,0,0.25286546,12281 -5040,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCO,0,0.23974104,13138 -5058,CC(C)OC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.19754972,16173 -5062,COc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1,0,0.24837343,12569 -5108,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1,0,0.19750677,16178 -5117,CCOC(=O)CC(=O)CSc1nc2cc(C)ccc2cc1C,0,0.32597888,8385 -5118,CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1,0,0.3306668,8194 -5129,O=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1,0,0.32241166,8538 -5169,CCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.47866282,3658 -5191,COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(NC(C)=O)s1,0,0.5909395,1823 -5194,COc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.3237251,8479 -5205,COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1,0,0.44895628,4358 -5234,Nc1nc(CSCCO)nc(Nc2ccc(F)cc2)n1,0,0.30527103,9313 -5256,CCOC(=O)Nc1ccc2c(c1)OCO2,0,0.20326385,15707 -5267,CCCC(=O)C1CCN(Cc2ccccc2)CC1,0,0.23145033,13684 -5273,Nc1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.5791425,1972 -5303,O=c1oc(-c2cccs2)nc2ccccc12,0,0.42178378,5075 -5309,CNC(=O)c1nc[nH]c1C(=O)NC,0,0.24974415,12488 -5313,NC(=O)c1cc2cc(Cl)ccc2oc1=O,0,0.38924924,6019 -5321,COC(=O)c1oc2ccc(Cl)cc2c1N,0,0.3630389,6912 -5342,COc1ccc(NC(=O)c2ncn[nH]2)cc1,0,0.25713477,12011 -5348,COc1cc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc(OC)c1OC,0,0.5707946,2093 -5354,CCCNC(=O)c1ccc(OC)cc1OC,0,0.1991136,16057 -5364,CCOC(=O)C(C)CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1,0,0.19126035,16651 -5368,Cc1nc(N)nc(OCC(F)(F)C(F)F)c1Br,0,0.2704771,11185 -5394,CCCCNC(=O)OCC(CC)NC(=O)OCC(C)C,0,0.21677919,14705 -5406,CCC(=O)Nc1ccc2c(c1)OCCO2,0,0.20189984,15814 -5410,CCCCOc1ccccc1N,0,0.32323524,8494 -5427,CCOc1nc(NC(C)C)nc(NC(C)C)n1,0,0.32276046,8519 -5432,Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21,0,0.3448938,7597 -5454,COC(=O)C1C(O)=C(C=NCc2ccccc2)C(=O)CC1(C)C,0,0.053951554,23726 -5463,COc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC,0,0.6155253,1539 -5504,Cc1cc(C)c(C#N)c(Nc2ccccc2)n1,0,0.60907793,1603 -5516,O=C1CSC(c2ccccc2F)N1c1ccccc1,0,0.18004051,17526 -5524,CC(C)Nc1nc(NC(C)C)nc(OCCOC(=O)Nc2ccccc2)n1,0,0.22164296,14388 -5536,COc1ccc(CNc2nn[nH]n2)cc1OC,0,0.26622677,11440 -5546,O=C(CCc1ccccc1)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl,0,0.47113004,3799 -5558,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=O)N1,0,0.36922276,6698 -5567,CCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O,0,0.18763185,16931 -5578,NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.067468785,23604 -5583,CC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.16200025,18938 -5586,C=CCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.31732628,8762 -5593,COc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,0,0.7831709,375 -5598,OC(COc1ccccc1)CN1CCOCC1,0,0.17287508,18077 -5624,CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1,0,0.24125928,13021 -5630,Cc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.20798044,15330 -5650,COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC,0,0.5573679,2284 -5675,CC1(C)CC(=O)C=C(N2CCCC2)C1,0,0.18768845,16928 -5697,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.13610893,20731 -5782,COc1cccc(/C=N/n2c(N)nc3ccccc32)c1OC,0,0.77155596,413 -5784,CN(C)c1nc(C(=O)NN)nc(N(C)C)n1,0,0.29426157,9867 -5803,Cn1c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21,0,0.44709432,4415 -5820,CCC1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2C#N)C1,0,0.7329443,593 -5839,CC1=CC(C)C2C(=O)N(c3ccccc3)C(=O)C2C1,0,0.2850964,10340 -5866,CCOc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O,0,0.41354996,5303 -5892,S=c1nc(-c2ccccc2Br)[nH][nH]1,0,0.41973606,5142 -5909,CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1,0,0.16257645,18897 -5913,CCNCC(=O)N1c2ccccc2CCc2ccc(NC(C)=O)cc21,0,0.3235572,8483 -5921,CCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCC,0,0.4689796,3847 -5928,O=C(N1CCCC1)C12CC3CC(CC(C3)C1)C2,0,0.21974838,14509 -5941,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,0,0.24353161,12882 -5961,CC1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21,0,0.094151065,22907 -5968,Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.5834932,1914 -5972,O=C(COc1ccccc1)NCC1CCCO1,0,0.1744701,17955 -5978,Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1,0,0.2152383,14802 -5986,CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1,0,0.19274326,16540 -6000,COc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.13881919,20551 -6011,Nc1ccc2nc(-c3cccs3)[nH]c2c1,0,0.54097956,2511 -6021,Cn1cccc1/C=N/NC(=O)c1cccnc1,0,0.37385282,6513 -6035,CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,0,0.17833833,17641 -6103,COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1OC,0,0.66056955,1087 -6150,Cc1ccc2cc(C#N)c(N3CCN(C)CC3)nc2c1,0,0.6507167,1173 -6151,NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.16918693,18374 -6153,CCOC(=O)C1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.17054947,18253 -6161,COCCCNc1ncnc2sc3c(c12)CCC(C)C3,0,0.45040202,4321 -6174,O=C(NCc1ccccc1)c1ccco1,0,0.20578435,15517 -6182,CCC1C(=O)N=C(SCC(=O)Nc2ccccc2)NC1=O,0,0.13729014,20652 -6204,CC1=NNC(=O)C1C(c1ccc(F)cc1)C(C#N)C#N,0,0.3109198,9056 -6223,COc1ccc(CN(C(=O)c2ccco2)c2ccccc2)cc1,0,0.28725043,10221 -6224,NNC(=O)c1cnn(Cc2ccccc2)c1N,0,0.7322024,596 -6229,O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1557423,19382 -6248,CC(=O)c1ccc(Nc2nc(NCCO)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1,0,0.43134877,4816 -6254,Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2,0,0.62906396,1398 -6257,CCC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2,0,0.26573285,11474 -6258,CC(C)(CO)Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.57137734,2087 -6261,COc1cccc(OCc2cc(C3Nc4ccccc4C(=O)N3Cc3ccco3)ccc2OC)c1,0,0.60933137,1602 -6268,CCCCCC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.21455272,14844 -6269,CCOC(=O)C1CSC(CC(=O)Nc2ccc(OCC)cc2)C(=O)N1,0,0.08697041,23148 -6299,CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1,0,0.37798557,6370 -6325,N#Cc1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3,0,0.66661817,1025 -6328,O=C(Nc1ccccc1)NC1CCS(=O)(=O)C1,0,0.23165494,13665 -6368,CCOc1ccc(OCCSc2nc3ccccc3o2)cc1,0,0.49787238,3289 -6385,CCCCN(CCCC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.19689725,16230 -6421,CC(C)(C)OC(=O)N1CCOCCOCCNCCOCCOCC1,0,0.2406367,13056 -6461,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3c(C)cccc3C)o2)n1,0,0.3180498,8725 -6467,Clc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1Cl,0,0.4230635,5032 -6471,O=C(NCCc1ccc(F)cc1)c1cccs1,0,0.20943247,15217 -6482,COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1,0,0.7989428,310 -6498,CCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12,0,0.4678344,3871 -6499,Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1,0,0.08668259,23158 -6516,Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.7082206,727 -6517,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2cccc(Cl)c2)CC1,0,0.29396078,9885 -6545,CC1CCCN(c2nc3nonc3nc2N2CCCC(C)C2)C1,0,0.21848013,14584 -6573,CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1,0,0.19997814,15987 -6582,COC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1,0,0.23087181,13727 -6588,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1C,0,0.31101692,9052 -6607,Cc1cccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C,0,0.12109853,21620 -6633,O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,0,0.41758978,5203 -6683,COc1ccc(OC2OC3COC(C)(C)OC3C(O)C2NC(C)=O)cc1,0,0.22781274,13931 -6696,CC(C)C(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1,0,0.120295495,21678 -6728,CC(=O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(C)=O)cc2)cc1,0,0.26353064,11618 -6731,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccccc1,0,0.23147823,13683 -6749,CCCCSc1nnc(-c2ccc(OC)cc2)n1C,0,0.231546,13677 -6759,c1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1,0,0.15957862,19104 -6762,Cc1cccc(C(=O)Nc2sc(C(=O)N3CCCC3)c(C)c2C#N)c1,0,0.16897957,18387 -6763,CCCCCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.13992885,20479 -6767,COc1ccc(NC(=O)CCN2CCCC2)c(OC)c1,0,0.13542488,20793 -6768,COCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3,0,0.32207808,8547 -6771,CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC,0,0.14585091,20074 -6780,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.084379345,23225 -6781,CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1,0,0.22840591,13892 -6832,CC(C)N(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)C(C)C,0,0.12979653,21150 -6877,C=CCOc1ccc(CNc2nccs2)cc1,0,0.29694116,9730 -6925,COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.078322165,23385 -6958,Cc1cc(C)n2nc(-c3ccc(F)cc3)nc2n1,0,0.25715774,12009 -6959,Cc1nc2c(Cl)cc(Cl)cc2[nH]1,0,0.4291656,4865 -6962,CCOC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.089958265,23050 -6974,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1,0,0.28955668,10109 -6976,COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.31640497,8817 -6979,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)NC4CC4)cc3)n2)cc1OC,0,0.31276402,8982 -7000,Cc1cc(NC(=O)c2cccc(F)c2)no1,0,0.20747913,15378 -7026,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.34267297,7681 -7075,CCn1c(-c2cccs2)nc2ccccc21,0,0.3706139,6636 -7099,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.16268642,18887 -7121,O=c1c2c(-c3cccs3)csc2ncn1-c1ccccc1,0,0.57022375,2100 -7125,COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1,0,0.6413795,1270 -7127,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.14065522,20432 -7134,CCc1ccc(C(=O)COC(=O)c2cnccn2)cc1,0,0.20894784,15262 -7161,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1,0,0.24055326,13065 -7168,CC(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1,0,0.4176029,5202 -7184,CC(C)(C)C(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.15547037,19400 -7191,CC1=C(C(=O)N(C)C)C(c2cccs2)NC(=O)N1,0,0.21637143,14738 -7211,CC1CC(O)(Cc2ccccc2)C(C)CN1C,0,0.22016442,14480 -7231,CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O,0,0.20283946,15737 -7251,N#CCCN1CCNCC1,0,0.33141944,8156 -7255,Cc1cc(NC(=O)c2ccccc2Cl)no1,0,0.21425976,14869 -7256,CC(C)NC(=O)C1(c2ccccc2)CCOCC1,0,0.22650257,14038 -7276,CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.47695693,3690 -7297,COc1ccc2oc(=O)c(C(=O)NCc3ccccn3)cc2c1,0,0.2624529,11686 -7301,CCN(C(=O)c1cc2cccc(OC)c2oc1=O)C1CCCCC1,0,0.2830373,10453 -7313,COc1cccc2cc(C(=O)N3CCCCC3C)c(=O)oc12,0,0.27474833,10926 -7318,CC(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1,0,0.27434874,10949 -7320,CCN(CC)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18732223,16953 -7356,C=C(C)CC(NCc1ccco1)c1ccc(OC)cc1,0,0.31587127,8847 -7364,COc1cccc(NC2C=CS(=O)(=O)C2)c1,0,0.23470029,13461 -7382,Cc1cccc(C(=O)NCC2CCCO2)c1,0,0.20215088,15796 -7406,Cc1cc(C)c(C#N)c(N2CCOCC2)n1,0,0.32918808,8247 -7420,CCC(C)NC(=O)C1CCCN(c2nc(C)cc(OC)n2)C1,0,0.12678427,21328 -7439,CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)C1c1cccnc1,0,0.68781805,869 -7441,CCc1nnc(NC(=O)C(C)C)s1,0,0.19605644,16303 -7478,CC(C)OC(=O)Cn1nnc(-c2ccccc2)n1,0,0.1167678,21880 -7479,CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.15045306,19737 -7480,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,0,0.2037223,15674 -7491,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1,0,0.16567247,18653 -7494,CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.12881361,21211 -7497,CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl,0,0.40031505,5686 -7501,O=C(COC(=O)c1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.098105185,22759 -7517,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccc2)n1,0,0.32161373,8567 -7566,CCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.18407194,17206 -7579,CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc(F)cc1)OCO3,0,0.3884263,6039 -7605,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC,0,0.28978643,10095 -7611,COCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1,1,0.8189434,247 -7615,CCCn1nnc(NC(=O)Cc2ccccc2)n1,0,0.23992705,13119 -7618,Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.42177474,5079 -7623,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3o2)CC1,0,0.115471765,21957 -7638,CCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.11229101,22095 -7642,CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1,0,0.12302368,21529 -7661,CSCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,0,0.23583032,13380 -7703,O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCc2ccccc21,0,0.43345085,4766 -7706,CCOC(=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.16938181,18356 -7707,COc1ccc(C2NC(=O)c3ccccc3N2)cc1OC,0,0.66335386,1061 -7712,CCCCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1,0,0.1382044,20598 -7725,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.78564805,368 -7726,CNCC(O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.22794282,13918 -7731,c1ccc(CNCC2COc3ccccc3O2)cc1,0,0.3510391,7336 -7732,CC(C)C(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,0,0.42950535,4856 -7734,C=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.49001798,3446 -7743,COC(=O)c1c(NC(=O)C(C)C)sc2c1C(C(=O)OC)CC2,0,0.15662743,19317 -7745,COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(C)=O)s2)cc1,0,0.59259737,1801 -7748,Cc1ccccc1OCC(O)Cn1nnc2ccccc21,0,0.21360956,14913 -7750,Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1,0,0.33848473,7863 -7759,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.23861332,13204 -7762,N#Cc1cc(F)c(N2CCNCC2)cc1Cl,0,0.34004286,7800 -7767,CCc1nc2ccccc2n1CC(O)COc1ccc(NC(C)=O)cc1,0,0.30731535,9225 -7768,CCOCc1nnc(NC(=O)c2ccc(OC)cc2)s1,0,0.29155856,10015 -7783,CCc1ccc(CCC(=O)Nc2ccc(OC)cc2)o1,0,0.35200292,7290 -7800,Cc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1,0,0.31526062,8864 -7814,CCC(=O)Nc1sc2c(c1C(=O)N(C)C)CCCCC2,0,0.22337879,14266 -7838,CCC(CC)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.119468965,21730 -7842,CCN=C1SC(C(=O)Nc2cccc(C)c2)CC(=O)N1CC,0,0.055302024,23713 -7864,CCCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.3533103,7238 -7883,CCOC(=O)Cc1c(C)nc2c(-c3ccc(OC)cc3)c(C)nn2c1C,0,0.4691893,3843 -7890,COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OC,0,0.20127231,15870 -7895,O=C(CCc1ccccc1)NCc1cccnc1,0,0.21378838,14904 -7899,Cc1ccc(CNCc2cccnc2)cc1,0,0.29902333,9620 -7911,Cc1cc(NC(=O)C2CC(c3ccccc3Cl)=NO2)no1,0,0.32306325,8502 -7929,COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C,0,0.71957624,662 -7991,Cc1cccc(NC2=NCC(=O)N2CCc2ccccc2)c1,0,0.35433906,7208 -7995,O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.23457879,13473 -8001,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.35087848,7342 -8007,CCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.24280979,12925 -8008,CC(C)n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.19691929,16227 -8013,COc1ccccc1N1CCN(C(=O)c2cc3sccc3n2C)CC1,0,0.3669947,6784 -8032,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1,0,0.3870014,6087 -8043,CCCNC(=O)N1CCC(C(=O)c2cccc(F)c2)CC1,0,0.19137235,16639 -8052,CCn1nccc1C(=O)Nc1ccc(Cl)cn1,0,0.3030212,9431 -8070,CC(=O)Nc1ccc2nc(-c3ccncc3)[nH]c2c1,0,0.32296982,8508 -8093,COc1cccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)c1,0,0.4028533,5602 -8097,Nc1nnc(Cc2ccccc2)s1,0,0.22791637,13922 -8114,COc1ccc(OCCc2nnc(N)s2)cc1,0,0.2877784,10197 -8125,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C(C(F)(F)F)(C(F)(F)F)N1,0,0.27352896,10998 -8141,COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1[N+](=O)[O-],0,0.46200177,4028 -8151,O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1,0,0.6471726,1214 -8152,COc1ccccc1-c1cnnc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)n1,0,0.83470184,197 -8160,S=C1NCCc2ccccc2C1c1ccccc1,0,0.4164583,5234 -8189,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,0,0.20441508,15622 -8210,Cc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2s1,0,0.32533523,8408 -8249,Cc1ccccc1S(=O)(=O)Nc1cccnc1,0,0.21090612,15124 -8250,Nc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1,0,0.28101757,10566 -8255,CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.06944025,23573 -8310,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1,0,0.21040769,15150 -8328,O=C(c1ccccc1)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12,1,0.43389526,4747 -8335,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.38154203,6258 -8349,C=CCN(CC=C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.39394742,5875 -8385,FC(F)Oc1ccccc1NC(=S)NCc1ccco1,0,0.31463003,8887 -8386,CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.29765317,9696 -8389,CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1672535,18531 -8417,COc1ccc2nc(NC(=O)c3cc(C)oc3C)sc2c1,0,0.6488396,1196 -8419,Cc1ccc(C(=O)NC(C)c2ccccc2)o1,0,0.24585818,12740 -8442,O=c1cc(-c2ccccc2F)oc2ccccc12,0,0.53907984,2536 -8459,CC(C)CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.22241288,14328 -8460,COC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2,0,0.41498795,5269 -8475,Cc1csc(=NC(=O)c2ccccc2)n1C,0,0.27441776,10943 -8479,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,0,0.31041023,9077 -8494,CS(=O)(=O)N(CC(=O)NCc1ccccc1)C1CCCCC1,0,0.23913799,13170 -8526,O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1,0,0.37454388,6494 -8529,CC(C)C(=O)Nc1nc(-c2ccccc2)ns1,0,0.12802826,21256 -8530,Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.9108669,64 -8542,COC(=O)c1[nH]c(=O)c2ccccc2c1O,0,0.19851723,16104 -8553,CCOC(=O)c1c(C)[nH]c(C=Nc2ccc(OC)cc2)c1O,0,0.6256325,1431 -8571,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.23962393,13141 -8572,Cc1ccc(OC(C)C(=O)O)cc1C,0,0.17527895,17889 -8574,COc1nc(N(CC(N)=O)S(=O)(=O)c2ccccc2)nc(C)c1Cl,0,0.1044694,22452 -8588,Cc1cccc2c(-c3ccccc3)cc(=O)[nH]c12,0,0.59768987,1739 -8603,Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.21323815,14943 -8634,CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Br,0,0.45322463,4251 -8649,COC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.09548555,22863 -8682,Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1,0,0.19297084,16521 -8695,Cn1c(-c2ccccc2O)cc2ccccc21,0,0.42731225,4919 -8709,Clc1cccc(Cl)c1-c1nnc2cccc(Cl)n12,0,0.26944205,11241 -8710,Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1,0,0.31221056,9000 -8724,COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC,0,0.5683556,2129 -8737,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.36370155,6894 -8741,COc1ccccc1N1CCN(C(=O)c2oc3cc(C)cc(C)c3c2C)CC1,0,0.63125306,1375 -8764,COc1ccc(-n2c(C)csc2=S)cc1,0,0.33973765,7810 -8783,CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.22556207,14102 -8833,CC(C)(C)c1cc(OC(=O)c2ccncc2)ccc1O,0,0.3670021,6783 -8834,CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.118178345,21797 -8854,CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.45502895,4203 -8863,Cc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.12438022,21462 -8864,O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,0,0.5646164,2174 -8876,CCCCCCCCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.18536492,17112 -8884,CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.3486253,7428 -8891,Cc1cccc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)c1,0,0.3201573,8627 -8900,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O,0,0.5168851,2926 -8913,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nn1cnnc1,0,0.08424825,23230 -8919,CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1,0,0.2653374,11494 -8943,Cc1ccc(C)c(OC(=O)c2ccncc2)c1,0,0.3077607,9204 -8949,Cc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.40960088,5422 -8954,Cc1ccc(-c2csc(NC(=O)CSC3=NCCS3)n2)cc1,0,0.23868239,13197 -8955,CC(C)(C)c1csc(SCC(=O)Nc2ccc(Cl)cn2)n1,0,0.27243498,11073 -8958,Cc1nnc(SCC(N)=O)n1CCc1ccccc1,0,0.0757812,23439 -8983,COc1ccc(N2COC3c4cccc5cccc(c45)C32)cc1,0,0.35890833,7049 -9003,COc1ccc(C(=O)NCc2ccccn2)cc1,0,0.17877816,17612 -9010,CCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C,0,0.14392509,20214 -9018,Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1,0,0.5348153,2608 -9024,Cc1c(N=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,0,0.40304586,5595 -9028,CCCNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C,0,0.21443549,14853 -9040,CC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.12126272,21613 -9060,C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O,0,0.5795996,1967 -9064,O=C(NC1CCCCCC1)c1cccc(COCC(F)(F)F)c1,0,0.2328002,13584 -9065,Cc1ccccc1-c1nnc(-c2ccccc2C)o1,0,0.54146725,2502 -9070,N#Cc1cc2c(nc1SCc1ccccc1)CCC2,0,0.45604497,4170 -9075,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1,0,0.106209986,22390 -9080,CCN(N=Nc1nonc1OC)c1nonc1OC,0,0.3272593,8334 -9115,Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1,0,0.27491578,10911 -9128,CC(C)CC(CO)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CCC1=O,0,0.13729692,20651 -9149,Nc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2,1,0.7066253,740 -9151,Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1,0,0.3522529,7279 -9152,CCOc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1,0,0.35875037,7052 -9159,O=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.26697344,11384 -9160,CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1,0,0.2023653,15782 -9161,COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.1681643,18447 -9169,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O,0,0.15583485,19379 -9170,Cc1cccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)c1,0,0.65548545,1144 -9185,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1,1,0.7970795,318 -9205,COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(C)cc4)cc23)cc1,1,0.8355854,195 -9236,O=c1cc(-c2ccccc2Cl)oc2cc(O)cc(O)c12,0,0.6982701,795 -9282,CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2)C(=O)OC,0,0.18776655,16924 -9288,COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(C)C,0,0.2898056,10093 -9293,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)C(C)C)CC2)cc1,0,0.13681898,20687 -9303,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(C(F)(F)F)c2)Cc2ccccc2)CC1,1,0.30597982,9273 -9305,NC(=O)[C@@H]1CCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.19823772,16130 -9319,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.120229684,21684 -9328,CCOP(=O)(CC(C(C)=O)C(O)c1ccccc1)OCC,0,0.19255401,16552 -9364,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,0,0.22324653,14278 -9370,O=c1cc(-c2ccccc2)[nH]c2cc(F)ccc12,1,0.587159,1868 -9392,COc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.23328704,13561 -9413,Cc1c(O)c(=O)c2ccccc2n1C,0,0.3245248,8442 -9414,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.19867907,16092 -9419,O=C(c1ccc(Cl)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.20725028,15398 -9431,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.28915623,10131 -9443,NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.13800809,20606 -9446,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.30782408,9200 -9459,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.13662104,20701 -9463,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O,0,0.27037394,11192 -9472,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.13741548,20646 -9494,Cc1ccc(C)c(N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.42744595,4914 -9495,NC(=O)Nc1ccc(F)cc1,0,0.18944639,16789 -9518,CC1CCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)CC1,0,0.30138266,9501 -9520,Cc1nn(C)c(C)c1C(=O)NN,0,0.17728716,17730 -9529,Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(Cl)c3)no2)c1Cl,0,0.5128531,3005 -9532,N/C(=N\OC(=O)Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.21067886,15137 -9538,CCOC(=O)COc1ncn(-c2ccccc2)n1,0,0.1657376,18646 -9558,CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.36019585,7002 -9572,CCCCCCCCSc1nnc(-c2ccc(OC)cc2)o1,0,0.13422179,20869 -9573,CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.4000048,5695 -9576,Cc1cc(C)cc(Oc2nc(-c3ccccc3)cc(C)c2S(C)(=O)=O)c1,0,0.68862456,858 -9579,COc1ccc(CN2CCn3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3C2=O)cc1,0,0.4627244,4011 -9587,O=[N+]([O-])c1ccc2n[nH]nc2c1,0,0.38618726,6118 -9590,C/C(=N/NC(=O)c1cn(-c2cccc(C)n2)cn1)c1ccc(C)cc1,0,0.42086926,5104 -9596,CC(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17516549,17903 -9605,O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1,0,0.4425318,4537 -9637,Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1,0,0.13393266,20887 -9671,O=c1cc2c(nn1Cc1cccc(Cl)c1)-c1ccccc1CC2,0,0.5042522,3158 -9682,Cc1cc(N)n2ncc(-c3ccc(F)cc3)c2n1,0,0.49454415,3356 -9684,N#Cc1ccc(-n2nccc2-c2cnc3n(c2=O)CCS3)cc1,0,0.38644615,6110 -9685,Cc1cc(C)c(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1,0,0.26350266,11622 -9687,CNc1nc(C)c(C(C)=O)cc1C#N,0,0.29906353,9617 -9697,CC(C)(C)C(=O)Nc1nc(=S)ss1,0,0.1829074,17294 -9701,CN(C)/C=C1\C(=O)Nc2ccccc21,0,0.55026674,2384 -9713,Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,0,0.5010022,3229 -9748,Clc1ccc(Oc2cnns2)cc1Cl,0,0.30847338,9165 -9751,COC(=O)c1ccc(S(=O)(=O)c2ccccc2)c(N)c1,0,0.34129965,7738 -9758,Cc1ccc(NC(=O)c2c(C)noc2C)cc1,0,0.21099089,15113 -9818,Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1,0,0.47721672,3685 -9847,Cc1cc(=O)oc(C)c1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.26179975,11723 -9880,CCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.33234018,8110 -9905,C=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.35871458,7054 -9909,CC(C)NC(=O)c1ccc(CNC(=O)OCC(F)(F)F)cc1,0,0.19208087,16589 -9918,CNC(=O)Nc1ccccc1F,0,0.18017554,17511 -9926,CCCOc1c(Cl)cc(/C=N/O)cc1OCC,0,0.5131715,3002 -9927,Brc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.52971137,2688 -9932,Cc1cccc(C(=O)Oc2ccccc2C2C[C@]3(C)CC(=O)NC3N2C(=O)c2cccc(C)c2)c1,0,0.40937167,5431 -9936,Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1,0,0.45511526,4198 -9948,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1,0,0.4536239,4239 -9985,CC(C)Nc1nc(NC(C)C)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.24686697,12671 -9998,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCOCC1,0,0.26148325,11749 -10000,O=C(N/N=C/C=C/c1ccccc1)c1cnccn1,0,0.60178864,1683 -10047,COc1cccc(N=CC2=C(O)CC(C)(C)CC2=O)c1,0,0.11637278,21906 -10055,COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1,0,0.7573844,474 -10080,C1COCCNCCOCCOCCN1,0,0.417503,5206 -10086,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.6644364,1051 -10120,CCCCN(CCCC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.10875369,22279 -10141,COC(=O)CC/C(=C1/C=C(c2ccccc2)NC1=O)c1ccccc1,1,0.38047257,6299 -10186,Nc1nc(-c2cccc(Br)c2)cs1,0,0.3681375,6739 -10191,COC(=O)Nc1ncc(CN2CCCCC2)s1,0,0.24036407,13082 -10195,Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.26171026,11734 -10212,Cc1ccc(CNC(=O)c2cnc(-c3ccccn3)nc2C(F)(F)F)cc1,0,0.53333056,2631 -10228,Cc1cccc(-c2noc(CCC(=O)NCC3CCCO3)n2)c1,0,0.17647052,17798 -10231,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1,0,0.28926852,10126 -10243,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.4359115,4694 -10247,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1cc(C)ccc1C,0,0.33148146,8151 -10248,OCc1ccccc1NC(=S)Nc1cccnc1,0,0.32505587,8423 -10255,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.3675332,6764 -10260,Cc1ccc(-n2nccc2-c2cc(Cl)sc2Cl)cc1,0,0.57574475,2015 -10265,CCOC(=O)c1cnc(SC)nc1Sc1ccc(Cl)cc1Cl,0,0.5470901,2430 -10267,CCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl,0,0.45641202,4159 -10271,Cc1cc(-c2ccccc2)nc(Oc2ccc(C(C)(C)C)cc2)c1S(C)(=O)=O,0,0.69848186,794 -10274,c1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.26895475,11266 -10279,Cc1cc(C(F)(F)F)c(C#N)c(N2CCOCC2)n1,0,0.33188698,8127 -10284,Cc1nnsc1NC(=O)OCC(C)(C)C,0,0.21700463,14682 -10293,Cc1nn(CC#N)c(=O)n1-c1ccccc1F,0,0.22562481,14097 -10302,O=C1Nc2ncccc2OC1CCCl,0,0.6373662,1314 -10308,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.040460836,23780 -10312,NC(=S)NNc1cccc(Cl)c1,0,0.4336921,4753 -10338,Nc1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1913446,16644 -10356,CSc1nc2nc(C(F)(F)F)cc(-c3ccccc3)n2n1,0,0.4777032,3678 -10359,O=S(=O)(O/N=C1\CCCc2ccccc21)c1ccc(Cl)cc1,0,0.5293167,2692 -10360,Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(Cl)cc1Cl)CS2,0,0.6269185,1421 -10372,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(Cl)c2)cc1,0,0.66175824,1078 -10374,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(C)c2)cc1,0,0.64274746,1255 -10397,O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1Cl,0,0.29533052,9811 -10398,CSc1nsc(/C=C/Nc2ccc(Cl)cc2)c1C#N,0,0.81888676,249 -10403,CC(C)CC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.16848147,18430 -10410,COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1OC,0,0.46391872,3979 -10424,COc1cccc(C(=O)Oc2cc(-c3ccccc3)no2)c1,0,0.4867214,3496 -10433,CCOC(=O)CS(=O)(=O)c1ccccc1,0,0.32245025,8531 -10453,O=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O,0,0.32900476,8256 -10454,Cc1cccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)c1C,0,0.4005751,5678 -10477,O=C(NCCN1CCCCC1)Nc1ccccc1,0,0.20087543,15908 -10478,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1,0,0.30241185,9461 -10482,Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1,0,0.59974915,1710 -10495,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccccc2)c1C#N,0,0.41120717,5376 -10514,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)n1,0,0.58612865,1885 -10563,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccn2)cc1,0,0.23252471,13606 -10577,Brc1ccc(NCc2cccc3ccccc23)nc1,0,0.59723884,1745 -10582,O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.44651094,4433 -10599,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.26072904,11792 -10601,O=C(O)Cc1ccc(C(=O)c2ccccc2)s1,0,0.17455024,17948 -10603,O=C(O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,0,0.18297957,17288 -10642,Cc1ccc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.1678431,18479 -10656,Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)c1C#N,0,0.54024076,2520 -10663,CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.23364648,13528 -10691,CCCOC(=O)c1ccc(Oc2coc3c(CN(CC)CC)c(O)ccc3c2=O)cc1,0,0.20391282,15659 -10696,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20244314,15776 -10698,CCCCCNC(=O)N[C@H](C(=O)O)C(C)C,0,0.18689792,16988 -10709,Cc1cccnc1NC1OC(=O)c2ccccc21,0,0.44407356,4486 -10721,O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1,1,0.50645685,3120 -10748,Clc1ccc(Cn2ncc3c(NCc4ccccc4)ncnc32)c(Cl)c1,0,0.4054687,5528 -10755,Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,0,0.677535,935 -10767,O=c1ccccn1Cc1c(F)cccc1Cl,0,0.29518336,9821 -10775,COC(=O)CSc1n[nH]c(=S)s1,0,0.086867034,23149 -10788,C=CCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.581405,1944 -10793,COc1cc(CNC(C)c2ccccc2)c(Br)cc1OCC(N)=O,0,0.22127451,14404 -10796,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2CCC(C)C)cc1,0,0.10032843,22656 -10798,Cc1cc2c3c(c1)C1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)CC2C,0,0.47069633,3809 -10807,C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C,0,0.29991078,9575 -10821,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C,0,0.19987084,15992 -10840,CC1(C)OC(=O)C(=NNc2ccccc2)C(=O)O1,0,0.3219045,8556 -10853,CS(=O)(=O)N1CCN(c2cccc(Cl)n2)CC1,0,0.23561409,13395 -10855,O=c1[nH]nc(CNc2ccccc2)c2ccccc12,0,0.43186083,4807 -10857,O=c1[nH]nc(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.45773673,4131 -10859,Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(Cl)cc1,0,0.55259585,2359 -10869,NS(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.22959822,13808 -10879,COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)(=O)C2,0,0.31511685,8869 -10880,NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1,0,0.5311827,2667 -10911,CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32,0,0.72750723,617 -10912,Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1,0,0.15347837,19536 -10944,CN(C)c1ccc(/C=c2/sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1,0,0.3808741,6277 -10970,Cc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,0,0.48702285,3488 -10976,CC(NCc1ccccc1)C1COc2ccccc2O1,0,0.28130707,10548 -11026,CCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.4087579,5443 -11045,COc1ccccc1NC(=O)COc1ccc(Br)cc1CO,0,0.1817975,17390 -11056,CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(C)cc2)c1C,0,0.5076139,3097 -11057,O=c1oc(-c2ccccc2F)nc2c1cnn2-c1ccccc1,0,0.53618085,2584 -11068,CC(C)Cn1c(NCCO)nc2ccccc21,0,0.27003837,11213 -11077,COc1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.23485392,13454 -11094,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C,0,0.2489859,12532 -11102,CS(=O)(=O)Nc1ccc(C(=O)NCCSC2CCCCC2)cc1,0,0.16763368,18493 -11115,CC(C)CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1,0,0.74421287,547 -11118,CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1ccc2ccccc2c1,0,0.25399616,12204 -11123,N#CCSCC(=O)Nc1ccc(Cl)cc1,0,0.14702818,19980 -11124,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1,0,0.10791132,22317 -11137,COc1ccc(NC(=O)OC(C)C)cc1,0,0.25652465,12051 -11150,CCC(C)C(NC(C)=O)C(=O)NC(=O)NC(c1ccccc1)c1ccccc1,0,0.19067365,16693 -11155,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Br)cc2)n1,0,0.24895738,12536 -11174,CC(C)C(NC(=O)COc1ccccc1)C(=O)O,0,0.13888092,20546 -11178,CCCC(=NCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.1984806,16110 -11179,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.22756882,13949 -11180,CCOc1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.13844068,20586 -11197,O=C(CCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.23996802,13115 -11199,O=[N+]([O-])c1ccc2nnn(O)c2c1,0,0.27619132,10836 -11200,COc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1,0,0.41791338,5196 -11211,CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1,0,0.3646041,6858 -11215,CCOc1cc(S(=O)(=O)Nc2ccc(CC)cc2)ccc1Cl,0,0.43038958,4839 -11231,CCOC(=O)C(NC(=O)CC)(Nc1ccccc1)C(F)(F)F,0,0.23890635,13183 -11236,CC1CN(C(=O)c2ccccc2Sc2ccccc2C#N)CC(C)O1,0,0.31426665,8900 -11252,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.14930938,19820 -11265,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.100095935,22668 -11300,COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.28276104,10466 -11308,CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1,0,0.07708777,23415 -11328,Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1,0,0.7584806,464 -11338,COC(=O)C1C(=O)NCC1c1ccc(OC)cc1,0,0.20273389,15751 -11340,C/C(Nc1ccc(C)cc1)=C(/C#N)C(N)=O,0,0.3650446,6845 -11348,CCn1c(=O)cc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc21,0,0.42527732,4967 -11350,CCN=c1sc(C(=O)OC)cc(=O)n1CC,0,0.22195251,14356 -11373,CC1SC(c2ccccc2Cl)NC1=O,0,0.34810245,7456 -11390,N#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1,0,0.78652877,362 -11391,Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1,0,0.49877325,3272 -11396,CCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3,0,0.4876955,3477 -11415,Brc1ccccc1OCCCn1cnc2ccccc21,0,0.3813582,6264 -11442,CCOc1cc(S(=O)(=O)NC2CCCCC2)ccc1F,0,0.19848646,16108 -11445,COc1ccc2c(c1)[n+](=O)c(C(C)=O)c(C)n2[O-],0,0.28309813,10448 -11451,CCCCCCOc1ccc(OC(=O)c2cccnc2)cc1,1,0.1800573,17523 -11457,COc1cccc(OCc2cc(/C=N/NC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)ccc2OC)c1,0,0.79639745,323 -11495,CSc1nnc(-c2ccccc2Cl)o1,0,0.30740827,9221 -11511,CCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.24335216,12895 -11519,C=CCn1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.11011236,22209 -11523,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(Br)c1,0,0.39041877,5987 -11556,CCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,0,0.15057495,19728 -11579,CC(=O)OC1=Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.5673925,2147 -11581,CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1Cl,0,0.41487485,5273 -11587,Cc1cccc(NC(=O)C2CC(=O)OC23CCCCC3)c1,0,0.16460606,18738 -11603,COc1cccc(C(=O)NCCC2=CCCCC2)c1,0,0.21397571,14888 -11646,Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20567648,15527 -11682,C=CCNC(=S)NNC(=O)c1ccc(OCC(C)C)cc1,1,0.25844064,11941 -11712,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.51506126,2959 -11722,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCc2ccccc21,0,0.39143103,5949 -11730,COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.4967718,3307 -11733,CCOc1cccc(CNn2cnnc2)c1OCc1ccccc1,0,0.221758,14380 -11745,CCC(=O)Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.15960422,19101 -11754,Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3476418,7475 -11782,CCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(OC)cc1)C(C)C,0,0.16949917,18347 -11797,Cc1ccc(S(=O)(=O)c2c(N)n(CCCO)c3nc4ccccc4nc23)cc1,0,0.8896136,93 -11800,N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1CCCc3cccc2c31,0,0.5409146,2512 -11814,Cc1ccccc1OCCCCn1cnc2ccccc21,0,0.36021546,7000 -11829,CCNc1nc(NCC)nc(C(=O)OCCO)n1,0,0.20772801,15355 -11830,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccsc1,0,0.19610237,16296 -11859,C/C=C(\C)CN1CCN(c2ccc(C)cc2)CC1,0,0.29207072,9986 -11885,Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.70129234,778 -11907,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC,0,0.24046169,13072 -11916,O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,0,0.13459899,20846 -11940,Brc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.21383177,14900 -11955,O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.14459883,20170 -11961,CCOC(=O)C(C)Oc1ccc2c(CC)cc(=O)oc2c1C,0,0.14413442,20198 -11998,CC(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.2314464,13685 -12055,Clc1ccc(OCCSc2ncccn2)cc1,0,0.26130384,11758 -12059,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1,0,0.34219408,7704 -12064,CCOC(=O)NC(=O)/C(C#N)=N/Nc1c(F)cccc1F,0,0.29472676,9843 -12070,CCc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1,0,0.14926514,19821 -12088,CCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.27978566,10641 -12092,CSC1=N/C(=C\c2ccc(Br)o2)C(=O)S1,0,0.3481141,7455 -12097,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.32241356,8537 -12101,CC(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,0,0.18031353,17501 -12106,COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl,0,0.7126201,702 -12107,COC(=O)c1cc(NC(=O)CC2NC3CCCCC3NC2=O)cc(C(=O)OC)c1,0,0.1559186,19374 -12108,CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C,0,0.07969457,23353 -12113,O=C(Nc1ccc(Cl)cc1)c1cccnc1N1CCCCC1,0,0.30384427,9391 -12134,Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1,0,0.63926345,1297 -12149,CCCCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.43711963,4663 -12182,COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.66509753,1047 -12189,COc1cccc(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)c1,0,0.3761498,6437 -12203,CS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20002985,15982 -12210,CCN(CC)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.75923795,459 -12222,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.18850526,16863 -12232,CCOc1ccccc1CN1CCC(O)CC1,0,0.18125856,17425 -12254,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.21470031,14837 -12262,CCCCN(C)CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.087574914,23127 -12268,Cc1ccc(NC(=O)CCn2cccc2)cc1,0,0.13403347,20880 -12273,CCOCCCNC(=O)C(NC(=O)c1cnccn1)c1ccc(C)cc1,0,0.2345045,13477 -12280,CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12,0,0.44528678,4456 -12283,C/C(NCC(C)(C)C)=C(/C#N)C(N)=O,0,0.2628733,11656 -12288,CC(C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)N1CCOCC1,0,0.19022757,16725 -12296,COC(=O)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,0,0.13109802,21070 -12309,CCC1=NC(c2ccccc2)N(O)C1(C)C,0,0.23413481,13499 -12312,COC(=O)c1sccc1NC(=S)N1CCCC(C)C1,0,0.095742226,22857 -12317,CCOC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.31323612,8958 -12327,COc1ccc(S(=O)(=O)N(C)c2ccc(C(N)=O)cc2)cc1,0,0.37382814,6514 -12331,CCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1,0,0.61522114,1542 -12343,COc1ccc(-c2cccc(C(=O)NCC(=O)O)c2)cc1,0,0.18687324,16991 -12355,COc1ccccc1C(=O)O/N=C1/CCCc2c1ccc(OC)c2[N+](=O)[O-],0,0.68630975,876 -12384,CCOCCOCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.17275012,18082 -12386,COc1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1,0,0.471777,3791 -12387,COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.7146807,689 -12398,CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1,0,0.25859115,11925 -12411,C/C(=N\NC(=O)c1nc(C)cc(C)n1)c1ccccc1,0,0.48621726,3509 -12417,Cc1cc(Br)c2[nH]c3c(c2c1)CCCC3=O,0,0.58302224,1922 -12422,Clc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.2646723,11538 -12423,Cc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.4198643,5138 -12428,CCOc1ccc2c(C)c(C)c(=O)oc2c1OCC,0,0.5151925,2956 -12461,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.19745533,16180 -12477,O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1,0,0.7151509,688 -12479,Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1,0,0.8595308,151 -12485,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)c(F)c1,0,0.14670226,20002 -12486,CCOC(=O)C1CCCN(Cc2ccccc2Cl)C1,0,0.21352996,14924 -12491,CCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1,0,0.17098941,18221 -12496,Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl,0,0.39898077,5721 -12508,O=C(CSc1c[nH]c2ccccc12)NCC1CCCO1,0,0.14471593,20161 -12509,O=C(OCc1ccc(Cl)c(Cl)c1)c1cnccn1,0,0.2634899,11625 -12513,COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1,0,0.64256305,1258 -12515,CC(/C=C/c1ccc(C)o1)=C\C(=O)O,0,0.6493591,1187 -12519,CCc1nn(-c2ccccc2)c(N)c1-c1ccc(OC)c(OC)c1,0,0.4857891,3517 -12543,COc1ccc(OC(=O)c2ccc3nsnc3c2)cc1,0,0.5231745,2809 -12550,C(/C=C/c1ccco1)=N/N1CCN(c2ccccc2)CC1,0,0.33186325,8128 -12551,CCCC(C)C(=O)Nc1ccccc1C(=O)OCC,0,0.16346984,18814 -12552,Cc1ccc(NC(=S)NCC2CCCO2)cc1,0,0.28244784,10477 -12568,CC(NC(=O)C1CCCCC1)C(=O)NC1=NCCS1,0,0.14962497,19797 -12572,C=CCOCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.34676668,7513 -12592,Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.10114347,22620 -12621,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1C,0,0.14152174,20385 -12632,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1C,0,0.24584208,12742 -12648,CC(C)NC1CS(=O)(=O)CC1O,0,0.3024171,9460 -12670,CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2)CC1,0,0.48026967,3618 -12677,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.15268126,19588 -12700,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1OC,0,0.24035873,13083 -12701,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1OC,0,0.24035873,13084 -12717,CC(NC(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,0,0.14577642,20079 -12728,Cc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1,0,0.13161565,21039 -12730,CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.12492175,21434 -12745,COc1ccc(/C=N\NC(=O)/C(=C\Nc2nccc(C)n2)NC(=O)c2ccccc2)cc1,0,0.62433404,1441 -12762,N#C/C(=C\c1ccc(Cl)cc1)c1n[nH]c(Cn2cncn2)n1,0,0.4660183,3921 -12772,CCCN(CCC)CCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.15382256,19520 -12809,COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O,0,0.6732153,973 -12824,CC(C)c1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.156806,19300 -12825,Cc1cccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(C)(=O)=O)c1C,0,0.3883993,6040 -12838,COc1ccc(Cl)cc1NC(=O)NCCCl,0,0.6626508,1066 -12850,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.19003838,16743 -12856,CCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC,0,0.23176897,13652 -12862,CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1,0,0.41260138,5330 -12885,COc1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1,0,0.74044514,561 -12895,CCn1c(C)c(C(C)=O)c(N2CCN(c3cccc(Cl)c3)CC2)nc1=S,0,0.45523816,4194 -12896,CCOc1ccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)cc1OCC,0,0.06317631,23651 -12897,COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c(OC)c1,0,0.11404764,22015 -12898,CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.28412396,10389 -12908,COc1ccc(CN=Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1,0,0.102338254,22554 -12917,COc1ccc2cc3cc(C(=O)N4CCN(c5ccccc5)CC4)oc3nc2c1,0,0.58685684,1870 -12921,COc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.1413154,20395 -12923,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1,0,0.39104724,5963 -12933,NNS(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.1305935,21099 -12954,Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1,0,0.49081525,3427 -12985,CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1,0,0.27347976,11002 -13004,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3cccc(Cl)c3)cc(=O)n12,0,0.32236806,8540 -13019,COc1ccc(S(=O)(=O)N2N=C(C)Oc3ccccc3C2=O)cc1,1,0.614007,1555 -13081,Cc1ccccc1Oc1cccc(C(=O)/C(C#N)=C/N(C)C)c1,0,0.5723548,2071 -13090,COc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c1,0,0.25848496,11932 -13102,Cc1ccc(CCN2CC(C(=O)O)CC2=O)cc1,0,0.14241515,20325 -13121,Cc1ccc(S(=O)(=O)NNC(=O)c2snnc2C)cc1,0,0.298903,9629 -13142,CCOC(=O)N1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1,0,0.34139663,7733 -13144,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.30812132,9181 -13150,Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1,0,0.20437638,15625 -13164,Cn1cc(SCC(=O)N2CCOCC2)c2ccccc21,0,0.090546064,23036 -13188,Cn1c(N2CCCCC2)cc(=O)n(C)c1=O,0,0.10767379,22326 -13194,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1,0,0.27940825,10660 -13208,Cc1ccc(N2C(=O)c3ccccc3C2Nc2ccccc2)nc1,0,0.51332766,2999 -13246,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1,0,0.18727496,16957 -13248,COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.21625243,14746 -13260,Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCN(C)C)Cc4ccco4)c3c2c1,0,0.24333717,12896 -13274,CN(Cc1ccccc1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09476686,22889 -13277,COc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.19289924,16528 -13292,CCOP(=O)(O)c1ccccc1OCCOc1ccccc1P(=O)(O)OCC,0,0.3133412,8949 -13300,COCCNC(=O)C(=O)Nc1cccc(Br)c1,0,0.22370318,14239 -13316,CC(C)CCNC(=O)c1ccc(CSCc2cccc(F)c2)o1,0,0.1310947,21073 -13317,Cc1ccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,0,0.16150929,18972 -13321,Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1,0,0.22968523,13800 -13327,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.39432508,5865 -13348,CCCCN(C)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.17641841,17802 -13349,COc1ccccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.18790604,16911 -13364,O=C(Nc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.25309458,12260 -13376,Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1C,0,0.4611902,4049 -13395,CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.24572085,12749 -13396,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(N)c(C)c2)c1C,0,0.49909577,3264 -13422,COC(=O)c1ccc(-c2ccco2)n1Cc1cccc(C)c1,0,0.2755759,10865 -13423,CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.13786656,20622 -13445,CCn1cc(C(=O)c2cccs2)c2ccccc21,0,0.34887108,7421 -13465,O=C(O)c1ccc(-n2nnnc2SCc2ccccc2)cc1,0,0.15120645,19686 -13477,O=C(/C=C(\c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1,0,0.62584805,1429 -13479,CCC1(C)Cc2ccccc2C(Nc2c(C)n(C)n(-c3ccccc3)c2=O)=N1,0,0.3250219,8425 -13481,CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(C)c2)c1C,0,0.5401326,2521 -13482,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1,0,0.23760486,13272 -13486,Cc1cccn2cc(CSc3ccccc3N)nc12,0,0.36113456,6962 -13495,O=C(Cc1ccccc1)NCC1CCCO1,0,0.22124863,14408 -13500,COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1,0,0.21422817,14870 -13518,Cc1ccc(SC(=O)COc2ccccc2C)cc1,0,0.30125928,9513 -13565,COc1ccc(OC)c(-c2cn(S(=O)(=O)c3ccccc3)nc2N)c1,0,0.6731957,974 -13607,COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1,0,0.7817126,380 -13635,O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1,0,0.49039865,3437 -13639,Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.68009055,909 -13640,C=C1c2ccccc2NC(=O)N1c1ccc(C)cc1,0,0.5184479,2896 -13651,CCOC(=O)c1sc(NC(C)=O)nc1C,0,0.15959628,19102 -13668,O=S(=O)(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.35260227,7270 -13674,NC(=O)c1ccccc1N=Cc1ccccc1,1,0.5684144,2128 -13676,O=C(Nc1ccc(Br)cc1)c1ccco1,0,0.25256944,12298 -13684,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2c2ccc(N(C)C)cc2)cc1,0,0.5354828,2594 -13703,CCCc1cc(=O)oc2cc(C)cc(O)c12,0,0.53628796,2581 -13707,CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C(=O)OCC)c1C,0,0.21175876,15041 -13728,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.30432358,9359 -13736,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.18375856,17231 -13767,COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1,0,0.33701965,7909 -13775,Cc1nc2ccc(C(=O)O)cc2[nH]1,0,0.20313565,15719 -13823,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.21029942,15157 -13845,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)CNC(C)=O)cc1,0,0.22322457,14281 -13871,CCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1,0,0.21135236,15074 -13912,CC(NC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCCO2,0,0.31399652,8915 -13931,CCCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.1338903,20890 -13935,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1,0,0.612151,1572 -13941,CC(C)(C)c1cn(-c2ccc(F)cc2)c(=S)[nH]1,0,0.26717755,11372 -13952,Nc1ccc(CC2SC(=O)NC2=O)cc1,0,0.29366183,9898 -13990,CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.22503293,14144 -14000,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1,0,0.17101727,18220 -14027,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.32159406,8568 -14029,COC(=O)c1sccc1NC(=S)N1CC(C)CC(C)C1,0,0.08967133,23054 -14039,COc1cccc(C2=NOC(C(=O)NCc3cccs3)C2)c1,0,0.5523432,2361 -14045,COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.46795583,3867 -14069,CCCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.5335389,2625 -14079,CCc1cccc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)c1,0,0.5493574,2401 -14082,CC(NC(=O)c1ccc(Br)s1)C1CCCO1,0,0.16948152,18349 -14086,O=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1,0,0.6238115,1448 -14089,Cc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12,0,0.7213717,652 -14093,COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(OC)c1OC,0,0.38897434,6024 -14098,CSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.32714888,8337 -14114,CCOC(=O)c1c(NC(=O)c2cccs2)sc(CC)c1-c1cccs1,0,0.45588398,4173 -14123,CCC(CC)c1nnc(NC(=O)Oc2ccccc2)s1,0,0.2293993,13820 -14132,O=C(Nc1ccc2nsnc2c1)N1CCCCC1,0,0.34214982,7707 -14135,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1,0,0.39624003,5811 -14152,CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)NC(=O)N1,0,0.30208084,9474 -14182,COC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1,0,0.22571579,14087 -14196,C=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1,0,0.3189545,8680 -14215,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.22474858,14175 -14235,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1,0,0.74142116,558 -14247,O=C(O)C1CCCCC1C(=O)Nc1ccccc1Cl,0,0.21955608,14519 -14260,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.3969637,5790 -14270,Nn1c(-c2ccccc2)nnc1-c1ccccc1,0,0.38160554,6252 -14272,CC(=O)c1ccc(N(C)C)cc1,0,0.28390053,10404 -14278,CCOP(=O)(Nc1ccccc1)OCC,0,0.29797748,9685 -14281,Nc1cc2ccccc2oc1=O,0,0.3429158,7666 -14291,O=C(CCOc1ccccc1)Nc1ccccc1,0,0.18618868,17044 -14310,CN(CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.15525609,19422 -14314,COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)c(OC)c1,0,0.45511648,4197 -14320,COc1ccc(-c2cc(=O)[nH][nH]2)cc1OC,0,0.44958708,4342 -14324,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1,0,0.30500177,9323 -14326,COc1ccc(C)cc1S(=O)(=O)NCCC1=CCCCC1,0,0.23894899,13180 -14332,COC(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.18387538,17219 -14355,COC(=O)C1C(=O)NCC1c1ccc(C)cc1,0,0.18128932,17422 -14399,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.22654456,14035 -14402,Cc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,0,0.5167928,2927 -14405,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.30208793,9473 -14410,C#CCn1c(=NC(=O)c2ccc(Br)s2)sc2cccc(OC)c21,0,0.47568944,3714 -14430,CC(=O)c1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1,0,0.27578384,10859 -14438,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)c(C)c1,0,0.19483578,16392 -14456,CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1cc(Cl)ccc1S2,0,0.43604377,4690 -14459,CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S,0,0.46132195,4046 -14479,CN(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,0,0.20783384,15346 -14485,CCCCOC(=O)Nc1ccc(C)c(Cl)c1,0,0.2679316,11328 -14487,COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC,0,0.5068006,3111 -14497,COCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.14679536,19997 -14507,COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC,0,0.34282088,7674 -14522,Cc1cc(C)cc(OP(C)(=O)Nc2ccccn2)c1,0,0.3057594,9296 -14538,CC(C)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C,0,0.23497696,13445 -14540,CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3,0,0.5888312,1849 -14551,O=C(CCc1ccccc1)Nc1ccccc1F,0,0.23870735,13195 -14583,CCCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.37770215,6381 -14587,O=C(N/N=C1\CCCc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.46949065,3834 -14594,COC(=O)C(C(=O)OC)C(C)C(C(=O)OC)C(=O)OC,0,0.29328075,9915 -14599,COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C,0,0.36568725,6829 -14629,CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2)s1,0,0.31547862,8857 -14630,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(CC)CC,0,0.17862852,17628 -14633,COC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1,0,0.15358302,19532 -14646,Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1,0,0.8180175,252 -14652,COc1ccc(Cl)cc1NC(=O)CC(C)c1ccccc1,0,0.2949728,9830 -14676,CC(CNC(=O)C(C)C)NC(=O)C(C)C,0,0.16829534,18437 -14720,Cc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.09912945,22705 -14735,CCCCN(CC)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.076763436,23420 -14739,O=C(COc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.13691686,20677 -14747,CCOC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC(C)(C)OC2,0,0.42368248,5012 -14756,COC(=O)CC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1OC,0,0.11589226,21930 -14759,CC(C)NC(=O)C(=O)NCCc1ccc(Cl)cc1,0,0.1788131,17606 -14761,O=C(Cc1ccc(F)cc1)NCCc1ccc(F)cc1,0,0.17429206,17968 -14767,Cc1ccc(SCC(=O)NCCSC(C)(C)C)cc1,0,0.13940546,20516 -14774,CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1,0,0.23186894,13644 -14778,CCOCCOCCC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1,0,0.17812453,17658 -14782,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.2892816,10125 -14784,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.2552695,12129 -14785,CCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(C)(=O)=O,0,0.2948396,9838 -14796,CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1,0,0.39162502,5945 -14812,Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Br,0,0.29857767,9657 -14816,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2OCC)n1,0,0.116861664,21877 -14830,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.4283404,4890 -14833,CC(C)Cc1cc(C(=O)Nc2cccnc2)no1,0,0.22526722,14131 -14864,C=CCN1C(=O)CSc2ccc(C(=O)N3CCC(C)CC3)cc21,0,0.1181898,21796 -14869,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.28988189,10088 -14878,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1C,0,0.33677772,7924 -14885,CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15629351,19342 -14899,CCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.41597253,5248 -14942,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.31435797,8895 -14970,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1OC,0,0.1750957,17909 -14986,Cc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,0,0.2743079,10950 -15048,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c1,0,0.3177065,8741 -15053,COc1ccc(C2SCC(=O)N2C)cc1,0,0.18084736,17464 -15098,Cc1c(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.26624006,11439 -15132,CC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.15607218,19357 -15137,CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.5185298,2894 -15176,Cc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.12631702,21354 -15209,COc1nc(NCCN2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.34664187,7520 -15225,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.2455291,12758 -15228,CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.18272202,17308 -15231,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.2257725,14085 -15239,Cc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1,0,0.26262456,11677 -15254,CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.4897118,3452 -15269,COc1cccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.17615819,17820 -15282,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br,1,0.9235214,51 -15283,Cc1ccc(OCC(=O)N/N=C\c2ccco2)c(C)c1,0,0.31020278,9089 -15298,COc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-],0,0.5237327,2800 -15299,CC(C)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.3234097,8486 -15322,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1C,0,0.3585223,7066 -15329,CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2C)c1C,0,0.53293973,2638 -15355,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.119647406,21716 -15360,O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,0,0.36817816,6737 -15361,ON1C2CCCCC2N(O)C1c1ccccc1,0,0.29057312,10067 -15379,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.16965495,18334 -15393,CCOc1ccccc1NC(=O)CCC(=O)Nc1ccccc1OCC,0,0.32198122,8551 -15404,O=C(NCc1ccco1)C1(c2ccc(Br)cc2)CCCC1,0,0.25007278,12473 -15409,CCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.75594604,488 -15428,CN(CCC(=O)Nc1ccc(Br)cc1)Cc1ccccc1,0,0.31049034,9073 -15434,Cc1cccc(NC(=S)NCC2CCCO2)c1,0,0.2681522,11312 -15435,O/N=C\c1cccn1-c1ccc(Br)cc1,0,0.5317631,2657 -15438,C=CCNc1nc(NCC)nc(N2CCOCC2)n1,0,0.38276637,6219 -15439,CCn1c(SCc2ccccc2Cl)nc2ccccc21,0,0.3213069,8581 -15452,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nnc(C)s2)c1,0,0.2368887,13327 -15453,CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccc(C)cc3)c(=O)c21,0,0.5866562,1875 -15478,COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.20064127,15931 -15503,COC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1,0,0.22200726,14353 -15510,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.40640515,5504 -15511,Cc1cc(C)c(OCCCCCNCCO)c(C)c1,0,0.2649225,11509 -15524,O=C(N/N=C/C=C/c1ccccc1)c1ccc(Br)cc1,0,0.6357886,1330 -15533,O=C(Nc1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1,0,0.28349748,10427 -15543,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccc1Cl,0,0.3137202,8930 -15545,CCSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,0,0.37400335,6510 -15580,Cc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1,0,0.4948048,3351 -15591,COC(=O)c1ccc(NC(=O)CSCc2ccc(C)cc2)cc1,0,0.11004865,22213 -15592,COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1,0,0.17738478,17718 -15605,CSc1ccccc1C(=O)NC1CCCC1,0,0.22521347,14136 -15617,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.12592918,21370 -15618,Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.1760469,17830 -15620,Cc1ccc(C(=O)NCCc2csc(C)n2)cc1,0,0.2233325,14269 -15634,Cc1nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)nc2c1CCCC2,0,0.545132,2450 -15673,Nc1c(N)c2ccccc2oc1=O,0,0.4171948,5218 -15674,O=C1CC(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1,0,0.44855833,4371 -15686,CCN(CC)S(=O)(=O)c1ccc2nc(SC)sc2c1,0,0.3979267,5761 -15690,CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4,0,0.31814325,8723 -15713,COc1ccc(/C=N/S(=O)(=O)c2cccs2)cc1,0,0.5012012,3222 -15715,O=C(O)CCC(=O)OCC1CCCCC1,0,0.10028048,22663 -15721,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.18572667,17083 -15727,Cc1cccc(C(=O)NCCc2csc(C)n2)c1,0,0.2404837,13070 -15732,CS(=O)(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1,0,0.20617402,15485 -15740,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)c(Cl)c1,0,0.096225515,22828 -15742,CC(C)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.21064904,15139 -15749,O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O,0,0.7197311,661 -15776,Cc1nc(CCNC(=O)Cc2ccc(Cl)cc2)cs1,0,0.14882064,19858 -15798,CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)c(Cl)c1,0,0.19914196,16054 -15806,COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1,0,0.17518315,17901 -15829,CCOC(=O)c1ccc(CSc2nnc(C)n2N)o1,0,0.12750714,21281 -15839,S=C1NC(c2ccccc2)=NCN1c1ccc(Br)cc1,0,0.5529499,2354 -15847,S=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12,0,0.36629006,6809 -15848,Cc1cccc(C)c1OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.08962471,23056 -15854,C=C1c2cc(C)ccc2NC(=O)N1c1ccc(C)cc1,0,0.6081144,1609 -15882,Cc1nnc(NC(=O)COc2ccccc2)s1,0,0.17527841,17890 -15917,Cc1nc(NC(=O)c2ccc(Br)o2)sc1C,0,0.30971158,9117 -15923,COc1ccc(CNC(=S)Nc2cccc(C)c2C)cc1,0,0.35084492,7344 -15924,C=CCNc1nnc(-c2ccncc2)s1,0,0.26351508,11619 -15939,Cc1cc(C)cc(C(=O)N2CCCCCC2)c1,0,0.17678024,17770 -15962,CCOC(=O)C(C)(CC)NC(=O)CSP(=S)(OCC)OCC,0,0.16004851,19077 -15986,O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1,0,0.23478085,13455 -16011,Cc1cc(Oc2nnnn2-c2ccccc2)ccc1Cl,0,0.42967215,4850 -16014,O=C(O)Cn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.3089281,9142 -16020,CCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.30530143,9312 -16054,CC1CCCCN1Cc1ccc(N(C)C)cc1,0,0.26467347,11537 -16060,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2F)CC1,0,0.3058305,9289 -16064,Cn1c(NC(=O)COc2ccccc2)cc(=O)n(C)c1=O,0,0.0754328,23452 -16072,CCOC(=O)c1c(NC=O)sc2c1CCC2,0,0.45431212,4224 -16081,Cc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0,0.17408626,17986 -16088,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1,0,0.11623778,21916 -16089,O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1,0,0.24222717,12965 -16096,COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3767937,6416 -16143,c1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1,0,0.35627338,7139 -16145,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCc1c(F)cccc1Cl,0,0.48383036,3553 -16180,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.37866002,6347 -16184,O=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.3898639,6002 -16191,O=C(O)C1CC=CCC1C(=O)NCCc1cccc(Cl)c1,0,0.17012633,18296 -16193,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C)c1C,0,0.19572684,16323 -16215,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Cl,0,0.22675397,14017 -16232,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1,0,0.15250184,19598 -16233,CCCCC(CC)CNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.10282173,22529 -16239,COc1ccc(NS(=O)(=O)Cc2ccccc2)cc1OC,0,0.24206822,12978 -16245,C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.4838429,3552 -16251,CCC(=NCc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.5128634,3004 -16263,CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.3779714,6371 -16269,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.14774145,19932 -16280,Clc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1,0,0.37758923,6388 -16295,Cc1cc(=O)[nH]c(SCCCOc2ccc(F)cc2)n1,0,0.17207295,18128 -16329,COc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1,0,0.4480043,4386 -16333,CN(C)C(=O)CNC(=O)C1CCCCC1,0,0.19962901,16017 -16338,CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.16819568,18444 -16353,COC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.23535548,13419 -16356,COc1ccc(C(=O)N(C(C)C)C(C)C)c(OC)c1,0,0.19156486,16624 -16359,NC(=O)C1CCN(CC(=O)NCc2ccccc2)CC1,0,0.16549464,18663 -16381,COc1ccc(CN(C)C2CCCCC2)c(C)c1C,0,0.32361737,8480 -16400,CCCCNCCCCOc1ccccc1,0,0.3433743,7644 -16418,O=C1C(=O)N(c2ccccc2)c2ccccc21,0,0.6524172,1160 -16427,CCN(CC)C(=O)c1ccc2c(=O)n(CCOC)c(=S)[nH]c2c1,0,0.24710605,12652 -16436,CCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1,0,0.4694682,3835 -16470,C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1,0,0.27756485,10758 -16481,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1cccc(Cl)c1,0,0.1135148,22048 -16497,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)cc3)c2=O)cc1,0,0.43856362,4632 -16560,Cn1nc(CC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,0,0.35279197,7256 -16606,CSc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.22409652,14216 -16617,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2C)c1F,0,0.33152035,8149 -16653,CC(NC(=O)C1CCCN(C(=O)N(C)C)C1)c1ccccc1,0,0.17490718,17924 -16655,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1CCCO1,0,0.1246324,21446 -16664,CC(NC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1)c1ccc2c(c1)OCCO2,0,0.27445367,10937 -16749,Cn1cc(CCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.30134788,9502 -16754,COc1ccccc1CNn1c(-c2cccc(C)c2)nc2ccccc2c1=O,0,0.47560242,3715 -16765,CCCCCOC(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.120186165,21690 -16770,COc1ccc(/C=N/Nc2snc(SC)c2C#N)cc1OC,0,0.54441166,2461 -16774,Cc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1,0,0.3403383,7785 -16785,Cc1csc(=S)n1-c1ccccc1,0,0.34396693,7628 -16790,O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccccc1,1,0.90967005,68 -16801,CS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1,0,0.68833715,860 -16819,CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c1C#N,0,0.6093718,1600 -16821,COc1cccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)c1,0,0.43046516,4837 -16840,O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.30163887,9494 -16841,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1,0,0.31197587,9008 -16843,CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3F)c2)C1,0,0.3309252,8181 -16865,CCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.21781518,14630 -16869,O=c1ccc(-c2ccccc2)n[nH]1,0,0.26959342,11231 -16893,Cc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1,0,0.5475183,2423 -16905,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.15119441,19688 -16918,CCOc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.17756031,17701 -16926,CCCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C,0,0.13345265,20910 -16942,Cc1nc2c(C(=O)NCCC(C)C)c[nH]n2c(=O)c1Cc1ccccc1F,0,0.309957,9103 -16948,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1,0,0.23914436,13169 -16955,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1,0,0.33654335,7939 -16957,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.11149188,22146 -16962,CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.22486925,14165 -16966,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.16694005,18554 -17005,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.18858987,16857 -17020,COC(=O)c1sccc1NC(=S)N1CCC(C)CC1,0,0.13364983,20899 -17039,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O,0,0.1135904,22043 -17048,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1,0,0.33391938,8041 -17064,O=C1NCCN1Cc1ccc(F)cc1,0,0.16258168,18896 -17074,CCCN(CCC)C(=O)CSc1ncccc1C(=O)O,0,0.048880607,23760 -17075,Cc1ccc(C)c(CSc2ncccc2C(=O)O)c1,0,0.11773371,21825 -17080,C=CCn1c(O)c(N=NC(=S)Nc2cccc(OC)c2)c2ccccc21,0,0.6122387,1571 -17082,COc1cccc(CNC(=O)c2c[nH]n3c(=O)c(Cl)c(C)nc23)c1,0,0.25630546,12068 -17094,CCC(C)(C(=O)NC1CCCC1)N(C(C)=O)c1ccc(C)cc1,0,0.16839813,18435 -17107,CCOc1ccc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.5670328,2150 -17123,COc1ccc2cc3cc(C(=O)NCc4ccco4)oc3nc2c1,0,0.39092618,5968 -17126,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c(OC)c1,0,0.21538796,14791 -17153,CCOC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.1714806,18176 -17154,CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CC,0,0.412611,5329 -17195,Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)s1,0,0.30150998,9499 -17218,Cc1ccc2nc(N3CCN(c4cccc(C)c4C)CC3)c3nnnn3c2c1,0,0.49485466,3346 -17242,CCC(C)NC(=O)C1c2ccccc2C(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.14226101,20339 -17295,CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1,0,0.7869658,359 -17299,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1,0,0.258721,11915 -17311,CCn1c(=O)cc(SCC(=O)Nc2cccc(SC)c2)c2ccccc21,0,0.3664046,6806 -17313,CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.2448035,12800 -17324,Cc1cccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)c1,0,0.15438463,19475 -17329,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.17590402,17838 -17346,Cc1cccc(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.23406863,13504 -17350,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1OC,0,0.25127882,12400 -17353,CC1CCN(c2c(NCC3CCC(C(=O)N4CCCCC4)CC3)c(=O)c2=O)CC1,0,0.16882175,18401 -17371,Cc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1,0,0.23723884,13298 -17387,COc1ccc(CNC(=O)C2CSC(c3ccc(OC)cc3)N2C(C)=O)cc1,0,0.09731611,22785 -17433,CC(C)Cc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,0,0.1505586,19730 -17435,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c(C)c1,0,0.10401314,22478 -17460,CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.20678599,15436 -17475,O=C(Oc1ccccc1Cl)c1ccccc1P(=O)(O)O,0,0.35644957,7133 -17476,CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1,0,0.33766574,7889 -17480,CCOC(=O)c1ccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.14337836,20266 -17481,Cc1cccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)c1,0,0.08213522,23290 -17504,Cc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)n1,0,0.3004233,9552 -17509,COC(=O)c1cc2ccsc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.34724164,7491 -17510,COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.30409622,9374 -17517,O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.12078176,21645 -17524,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccc(Cl)cc1,0,0.19542609,16355 -17534,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1OC,0,0.35658637,7129 -17537,COc1cc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc(OC)c1,0,0.34118778,7744 -17550,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1,0,0.2661004,11448 -17572,COc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)c(C)o2)cc1OC,0,0.2593299,11878 -17581,CC1CCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.14366907,20233 -17611,COC(=O)C(NC(=O)CCc1c(C)nc2ncnn2c1C)C(C)C,0,0.058910947,23695 -17633,CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.17560425,17860 -17640,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.20246482,15775 -17652,Cc1cccc(C)c1NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,0.40964252,5420 -17674,Cc1cccc(N2CCN(C(=O)Cn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1,0,0.15678336,19303 -17685,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1,0,0.41753146,5205 -17717,COc1cc2[nH]c(=O)n(CCC(=O)NCCC(C)C)c(=O)c2cc1OC,0,0.16417164,18769 -17719,CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.34419864,7621 -17720,CCOc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1695354,18344 -17721,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccccc1,0,0.31244132,8992 -17724,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3Cl)nc2c1,0,0.21083817,15127 -17757,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)o1,0,0.19930156,16039 -17777,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(C(=O)OC)nn32)ccc1OC,0,0.18758312,16937 -17778,Fc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21,0,0.6919187,834 -17800,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.1479557,19912 -17807,COC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2cccs2)cc1,0,0.20404384,15647 -17814,COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.25273085,12290 -17815,COc1ccc(C2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.52890414,2702 -17849,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1,0,0.205126,15564 -17850,O=C(CC1C(=O)N(c2ccccc2)C(=O)N1C1CCCCC1)Nc1ccccc1,0,0.19313411,16508 -17858,CC(NC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12)c1ccccc1,0,0.26930204,11248 -17860,CCn1cc(C(=O)Nc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2c1=O,0,0.41518235,5266 -17868,COc1ccccc1CNC(=O)C(CC(C)C)NC(=O)C1CCC(C)CC1,0,0.14500272,20131 -17869,CCOc1ccccc1NC(=O)C(CC(C)C)NC(=O)C1CCC(C)CC1,0,0.14392161,20216 -17890,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc(OC)c1,0,0.24189751,12988 -17906,Cc1cc(C)cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CC(C)CC(C)C4)ccc32)c1,0,0.12895738,21200 -17911,O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1,0,0.28134775,10545 -17928,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,0,0.24425697,12840 -17930,CCC(C(=O)O/N=C(\N)c1ccc(Cl)cc1)c1ccccc1,0,0.34750012,7479 -17943,CC(C)CCNC(=O)c1cccc(C(=O)NCCC(C)C)c1,0,0.17443597,17960 -17947,O=C(COc1ccc(Cl)cc1)NCCSc1ccccc1,0,0.15005268,19762 -17949,Cc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.58876145,1850 -17962,Cc1nc2ccccc2nc1N1CCOCC1,0,0.30950126,9128 -17971,CCC1(CC)Cc2ccccc2C(Nc2c(C)n(C)n(-c3ccccc3)c2=O)=N1,0,0.29939076,9601 -18009,COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)o2)c([N+](=O)[O-])c1,0,0.49326113,3379 -18025,Cc1cc(C)c(OCCN2C(=O)NC(C)(C)C2=O)c(Cl)c1,0,0.41063613,5394 -18036,CC(C)CNC(=O)c1ccccc1-c1ccccc1C(=O)O,0,0.17528434,17888 -18063,CC1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.06007654,23684 -18064,Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1C,0,0.48830947,3470 -18072,Cn1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.06790125,23591 -18074,Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2n1C,0,0.29754677,9698 -18083,O=C(O)CCCCCNC(=O)c1ccccc1,0,0.16810004,18454 -18109,CCOC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.15427364,19481 -18111,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,0,0.14732982,19959 -18114,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCO)cc2)cc1,0,0.21208036,15025 -18199,COc1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.66144097,1080 -18204,COc1ccc(C(=S)N2CCN(C)CC2)cc1,0,0.33112788,8169 -18205,CC1(C)CN2C(c3ccc(Cl)cc3)N2C1,0,0.27613974,10841 -18213,O=C1C=C(c2ccc(Cl)cc2)OC2(CCCC2)O1,0,0.29901296,9621 -18220,CCOc1cc(C=O)ccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.5227689,2816 -18230,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC,0,0.6126448,1568 -18254,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccc(Cl)cc1,0,0.50421923,3159 -18257,Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1,0,0.50729847,3101 -18276,CC(C)CCCC(C)NS(=O)(=O)Cc1ccccc1,0,0.2581848,11955 -18278,CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1,0,0.168964,18388 -18286,CCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)O,0,0.16128908,18986 -18289,CCOc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C,0,0.43666768,4678 -18293,CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1,0,0.320145,8628 -18306,Cc1ccc(C(=O)c2coc3ccc(O)c(Cl)c23)cc1,0,0.61431396,1553 -18316,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,0,0.24548988,12761 -18350,CN(C)C(=O)c1cc(Br)ccc1Cl,0,0.2545537,12175 -18359,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.26545537,11490 -18390,Cc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.5109944,3044 -18391,CCOc1ccc(Cl)cc1S(=O)(=O)NCc1cccnc1,0,0.3022934,9467 -18395,Cc1cc(C)cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.45113966,4308 -18409,CC1(C)Cc2c(sc3nc(-c4ccccc4Cl)n(N)c(=O)c23)CO1,0,0.41774157,5198 -18423,Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1,0,0.6407771,1279 -18443,COC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1,0,0.07019634,23560 -18463,CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1,0,0.38554922,6141 -18474,O=C(CCCOc1ccccc1)N1CCCCC1,0,0.16822842,18442 -18494,CCC(C)OC(=O)C(C)Oc1ccc(-c2ccccc2)cc1,0,0.32334122,8490 -18498,O=C(Nc1cccc(F)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.07946196,23364 -18534,CCOc1ccc(CC2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1,0,0.49748832,3294 -18546,Cc1cc(=O)[nH]c(SCC(=O)NCCc2ccccc2)n1,0,0.082618594,23283 -18557,COc1ccc(Cl)cc1NC(=O)Nn1cnnc1,0,0.1377151,20631 -18570,Cc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1,0,0.23866527,13198 -18575,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c(OC)c1,0,0.21819784,14598 -18588,CC(=Nc1ccccc1)C1=C(O)C(C)OC1=O,0,0.35171494,7306 -18592,CCCCNC(c1ccccc1)c1ccncc1,0,0.3553475,7172 -18594,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC(N)=O,0,0.28052,10599 -18597,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12406743,21483 -18601,COc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc(C)c2c1,0,0.39784056,5766 -18604,O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.107003324,22352 -18613,COc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1Cl,0,0.19461207,16408 -18616,CCCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.11072911,22180 -18619,Cc1cc(C)cc(OCC(=O)Nc2cccc(C(=O)O)c2)c1,0,0.104985654,22429 -18625,COc1ccccc1CC(=O)N1CCCc2ccccc21,0,0.28226352,10487 -18628,NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1,0,0.7871576,357 -18645,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1,0,0.15072569,19721 -18681,COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1,0,0.2968864,9735 -18688,COc1ccc(Cl)cc1NC(=O)NC1CCCCC1,0,0.18522356,17121 -18689,CCOc1ccccc1OCCOc1ccccc1OC(C)C,0,0.36627463,6810 -18690,CCOc1cccc(OCCCOc2ccccc2)c1,0,0.34264553,7684 -18697,Cc1ccc(NC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.27259922,11064 -18704,Cc1ccc2c(=O)cc(C(F)F)oc2c1,0,0.48170233,3589 -18719,O=C1CSC(c2ccc(Cl)cc2)N1,0,0.23054205,13749 -18774,COc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)c(OC)c1OC,0,0.8137586,264 -18803,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2Cl)n1C,0,0.1846732,17158 -18839,COc1cccc(-c2nnc(NC(=O)C(C)C)o2)c1,0,0.19208366,16588 -18846,COc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC,0,0.26594698,11458 -18874,COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1,0,0.14168783,20372 -18878,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1,0,0.2176082,14640 -18884,Cc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1,0,0.5418408,2497 -18885,Clc1ccc(-c2nc3ncccc3n2OCc2ccccc2)c(Cl)c1,0,0.5387073,2542 -18896,CCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1,0,0.29301757,9932 -18939,N#CCSCC(=O)Nc1ccc(Br)cc1,0,0.17577307,17847 -18941,CN1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,0,0.23546414,13411 -18948,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N/N=C(\N)COc1ccc(Cl)cc1Cl,1,0.5467065,2433 -18981,Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.22354694,14253 -18990,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1,0,0.27130273,11141 -19004,CNC(=O)c1cc2cc(OC)ccc2oc1=O,0,0.35142723,7316 -19011,CCNc1nc(N)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.22701693,13992 -19018,Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1,0,0.66201746,1075 -19025,CC(=O)OCCc1c(C)nc2nc[nH]n2c1=O,0,0.22364941,14243 -19029,N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(CCC(=O)O)nc12,0,0.59405583,1783 -19038,Cc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.20558137,15536 -19040,O=C(O)Cc1c(O)ccc2ccccc12,0,0.40331447,5584 -19041,O=C(O)C1CC1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.19361185,16468 -19077,OC1CCCN(Cc2ccccc2)C1,0,0.28616413,10274 -19087,C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.4274092,4916 -19091,COc1ccc(NC(=O)CC(C)C)c(OC)c1,0,0.1697466,18325 -19097,Cc1ccccc1CSCC(=O)NC1CCCC1,0,0.09896626,22714 -19100,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1,0,0.41427585,5287 -19108,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1,0,0.114921026,21973 -19111,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1,0,0.11267727,22082 -19112,CC(C)CN(CCC(=O)O)CC(C)C,0,0.24250798,12950 -19113,COc1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc(Cl)c1Cl,0,0.4242927,4993 -19115,O=C(Nc1ccccc1C(=O)O)c1cncc(Br)c1,0,0.15765809,19236 -19118,COc1ccc(C(C)C)cc1S(=O)(=O)n1cnc(C)c1,1,0.31639805,8819 -19147,CC(C)(C)NC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.5315598,2661 -19151,CCOc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1,0,0.14652346,20023 -19172,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccccc1,0,0.570086,2103 -19173,Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1,0,0.25495178,12151 -19181,CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S,0,0.6185283,1500 -19183,O=C(CN1CCCC1)Nc1ccccc1Cl,0,0.18125704,17426 -19191,COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1OC,0,0.21594638,14765 -19193,CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C)c2)c1,0,0.2952833,9815 -19200,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)c(Cl)c1,0,0.13657619,20709 -19206,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.3936464,5883 -19216,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br,0,0.047662348,23765 -19226,COc1cc(S(=O)(=O)NCc2cccnc2)c(OC)cc1Br,0,0.30613407,9268 -19253,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.41483074,5275 -19308,Cn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.10075986,22630 -19332,CC(C)NC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.39262903,5909 -19341,CCSc1ccccc1C(=O)NCc1ccc(OC)cc1,0,0.2029398,15729 -19358,COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1,0,0.62790483,1412 -19362,Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.23779762,13257 -19364,O=C(OCc1ccc(Cl)cc1)c1cnccn1,0,0.1875365,16938 -19381,Cc1sc2nc(C(C)C)oc(=O)c2c1C,0,0.4345161,4730 -19400,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)NC1CCCCC1,0,0.16574514,18645 -19426,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)Cc1ccccc1,0,0.16696031,18552 -19434,COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O,0,0.27791113,10740 -19448,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1,0,0.10950067,22237 -19462,CCCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.2191741,14541 -19480,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.21860182,14571 -19495,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1,0,0.4477102,4394 -19528,Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,1,0.8323144,204 -19535,CC(C)(C)c1cc(S(=O)(=O)CCc2ccccn2)cc(C(C)(C)C)c1F,0,0.3195605,8658 -19545,CC(NC(=O)Nc1ccc(Cl)cc1)C(c1cccs1)N1CCOCC1,0,0.15497337,19444 -19548,CC(C)c1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.08153273,23303 -19550,CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.5003142,3239 -19554,COc1ccccc1N1CCN(C(=O)CSc2nc(C)cc(=O)[nH]2)CC1,0,0.0986292,22728 -19589,CCc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.6316531,1371 -19593,COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1,0,0.15389614,19513 -19612,COc1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1,0,0.3037882,9394 -19614,CCOc1ccccc1N1Cc2ccccc2C1,0,0.4172678,5214 -19635,CC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1,0,0.19774242,16157 -19642,Cc1ccc(C(C)C)c(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.2490903,12526 -19659,CCOC(=O)N1CCN(C(=O)C2CCCCC2)CC1,0,0.20101345,15899 -19704,COCCCNC(=O)c1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12,1,0.9487156,20 -19720,CCOC(=O)n1c(SCC(N)=O)nc2ccccc21,0,0.114078894,22014 -19739,CCOc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1,1,0.87065244,128 -19775,CCOc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1,0,0.52976716,2686 -19780,O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1,0,0.54471517,2456 -19788,CCc1nc2c(oc3ccccc32)c(=O)[nH]1,0,0.4237548,5010 -19790,Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4)C3C2=O)cc1,0,0.55465263,2318 -19823,COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20588621,15516 -19852,Cc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1,0,0.42985368,4844 -19866,Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O,0,0.32010835,8631 -19870,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c1,0,0.28394216,10401 -19871,CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1cnc[nH]1,0,0.22179097,14376 -19885,CCC(C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.14398918,20211 -19894,COc1cc(OC)nc(NC(C)=O)n1,0,0.25555238,12116 -19905,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(F)cc3)n2)cc1,0,0.6427778,1254 -19909,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.12576042,21380 -19922,CCCCOc1ncnc2c1[nH]c1ccc(OCC)cc12,0,0.46610218,3917 -19934,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.25614107,12083 -19951,Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3,0,0.39778426,5769 -19972,CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2,0,0.3506653,7350 -19994,CNC(=O)C(Sc1nc(C)nc2c1oc1ccccc12)C(C)=O,0,0.28816858,10178 -20013,CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,0,0.55338246,2345 -20019,CCOc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1,0,0.8772813,114 -20039,CCCC1C2C(=O)N(c3ccc(OC)cc3)C(=O)C2ON1c1ccccc1,0,0.3531163,7242 -20043,COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1OC,0,0.35098192,7338 -20050,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccn1,0,0.78834087,353 -20061,CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12,0,0.63316286,1356 -20069,CC(C)(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)(C)C)C1c1cccnc1,0,0.24453303,12821 -20073,c1ccc(-n2nnnc2SCc2ccccn2)cc1,0,0.19001807,16744 -20074,CCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.22156738,14389 -20080,Cc1cccc(C)c1N1CC(=O)N(c2c(C)cccc2C)CC1=O,0,0.55675125,2294 -20087,CCOC(=O)C1(C)/C(=N/Nc2ccccc2)C(=O)C(=O)N1c1ccccc1,0,0.41379508,5295 -20101,CCCC(C(=O)O)N1C(=O)/C(=C2\C(=O)N(C)c3ccccc32)SC1=S,0,0.4678176,3872 -20117,Cc1cccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.36249366,6920 -20132,O=C(O)CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O,0,0.070671536,23553 -20136,O=c1c2c(nc3nc[nH]n13)CCC2,0,0.2843643,10374 -20146,CCOC(=O)Cn1c(C)cc(=O)c2ccccc21,0,0.2015507,15849 -20163,CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.471721,3792 -20169,CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.67725784,941 -20177,CCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.37299824,6545 -20179,c1ccc([C@H]2CC3C[C@@H](c4ccccc4)N2O3)cc1,0,0.34075972,7762 -20211,O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1,0,0.14969791,19793 -20244,COc1nc2ccc(C)cc2cc1-c1noc(-c2ccccc2)n1,0,0.5498333,2392 -20263,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.056457385,23710 -20265,CC(C)CCn1c(S(=O)(=O)O)nc2ccccc21,0,0.17610228,17824 -20284,CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1,0,0.3807944,6280 -20306,COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.22659366,14031 -20319,CC(NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1ccccc1,0,0.16505498,18699 -20323,Cn1c(NC(=O)c2ccccc2)c(-c2cccs2)c(=O)c2ccccc21,0,0.45828363,4119 -20333,COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(F)cc1,0,0.14417048,20194 -20334,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(C)CC1,0,0.15819766,19197 -20340,Oc1oc(-c2ccccc2)nc1C=Nc1ccccc1,0,0.49613613,3319 -20362,CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)C2c3ccccc3C=NN21,0,0.49472672,3352 -20371,Cc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.12175447,21594 -20384,CCOc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.17525508,17893 -20387,Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.3489112,7419 -20390,CCN(CC)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.17463493,17942 -20391,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCSCC1,0,0.23363546,13529 -20394,CCC(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.2059139,15512 -20431,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1C,0,0.15927728,19127 -20450,CCC(C)[C@H](NC(=O)NCCCc1ccccc1)C(=O)OC,0,0.16295762,18864 -20462,Cc1cc(=O)[nH]c2cc(O)ccc12,0,0.44260624,4536 -20475,Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(C)cc2)cc1,0,0.14085428,20419 -20512,Cc1ccc(SCC2=NNC(=O)C2)cc1,0,0.21720779,14666 -20513,Cc1cc(C)n2ncnc2n1,0,0.22479732,14170 -20518,O=C(Nc1ccc(Cl)cc1)NC1CCCCC1,0,0.26042885,11808 -20528,Cc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.21500021,14818 -20538,CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.3186851,8693 -20544,CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1,0,0.44731495,4410 -20559,Cc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1,0,0.25022444,12455 -20617,CCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)CC,0,0.1395806,20503 -20623,Cc1cccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1,1,0.97596186,1 -20628,CCN(CCO)C(=O)C(c1ccccc1)c1ccccc1,0,0.18839626,16870 -20631,N#Cc1c(SCC(=O)O)nc(-c2ccccc2)c2c1CCCC2,0,0.2679667,11324 -20656,CC(=O)Nc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.36674926,6792 -20665,CC(=O)c1ccc(CCCCCCCCCC(=O)O)s1,0,0.18697801,16981 -20679,CCNC(=O)C1CC(=O)OC12CCCCC2,0,0.18015747,17512 -20682,C=C(Br)Cn1c(CC)nc2ccccc21,0,0.30735427,9223 -20713,COc1cccc(CN2C(=O)N(C(C)C)C(N(O)C(=O)NC(C)C)C2(C)C)c1OC,0,0.1090836,22262 -20716,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1C,0,0.5807051,1954 -20735,Cc1cccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)c1,0,0.57428956,2045 -20737,O=C1OC(c2ccc(Cl)cc2)/C(=C(/O)c2ccccc2)C1=O,0,0.5126924,3011 -20742,COc1cc(CNc2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC,0,0.2647705,11523 -20765,CCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1,0,0.369737,6670 -20768,Cc1cccc(Nc2nnc(-c3ccc(C(=O)N4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)cc3)c3ccccc23)c1,0,0.2731027,11019 -20776,COc1cccc(-c2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)c1,0,0.40429738,5561 -20791,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1c(Cl)cccc1Cl,0,0.21821898,14595 -20814,CCCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3,0,0.4594252,4093 -20829,CC(C)NC(=O)/C(=N\O)c1ccccc1,0,0.2614058,11754 -20836,Cc1ccc(SCc2cn3cccnc3n2)cc1,0,0.30471393,9337 -20855,N#CCCNC(=O)CCN1CCCCC1,0,0.19347078,16481 -20865,CCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,0,0.43335137,4769 -20868,CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1,0,0.36862087,6720 -20872,COC(=O)C(C)N(C#N)c1nc(NC(C)C)nc(SC)n1,0,0.15538393,19409 -20883,CC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1,0,0.50035244,3238 -20916,Cc1c(C)n(C)c2ccc([N+](=O)[O-])cc12,0,0.5649863,2171 -20922,COc1ccc2[nH]c(=O)c(CNc3ccccc3)cc2c1,0,0.49949315,3254 -20935,CCCCCC(O)(CCCCC)C(=O)NNc1ccccc1,0,0.23816106,13231 -20936,COC(=O)c1c(C)c(C)nc(N)c1C#N,0,0.47813886,3670 -20940,CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(C)[nH]c(=O)[nH]c2=O)o1,0,0.37044042,6646 -20943,COC(=O)CCCCCCCCC(=O)Nc1nc2ccccc2s1,0,0.14097223,20412 -20944,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0,0.671715,986 -20964,CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C,0,0.095551714,22862 -20979,CCOC(=O)C(NC(C)=O)C(=O)O,0,0.19661048,16254 -20994,CCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,1,0.60226387,1679 -21003,O=C(O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.07107307,23546 -21032,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,0,0.09512213,22871 -21060,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1C,0,0.7588581,460 -21075,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCn1ccnc1,0,0.5067607,3112 -21107,Cc1nc(N)nc(-c2ccccc2O)n1,0,0.3712935,6618 -21116,Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.29846004,9663 -21118,COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2ccc(OC)cc2OC)cc1,0,0.14682956,19995 -21136,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,0,0.757391,473 -21137,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1,0,0.271475,11130 -21188,Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1,0,0.42177895,5077 -21201,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.21519448,14806 -21214,CCCCc1ccc(N2C(=O)[C@@H]3C(CC(N)=O)NC4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1,0,0.15474585,19454 -21222,O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc3c(cc2o1)CCCC3,0,0.33107674,8172 -21240,CC(=O)NC1C(=O)N(C)c2ccc(Br)cc21,0,0.2122318,15017 -21264,CC1(C)CC(=O)c2cn3ncnc3nc2C1,0,0.20067088,15929 -21282,CSc1ncc(Cl)c(C(=O)O)n1,0,0.15571003,19386 -21289,COC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F,0,0.13247585,20976 -21317,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2)o1,0,0.1103838,22194 -21320,CCOc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.117885925,21816 -21322,Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1,0,0.6435677,1245 -21328,COc1ccc(-c2nnc3n2N=C(C)CS3)cc1,0,0.46975002,3827 -21331,Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1,0,0.42045775,5119 -21336,Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2,0,0.421383,5090 -21340,Cc1ccc(/C=N/NC(=O)Cn2nccc2C)o1,0,0.3227828,8514 -21343,CCN(CC)c1nc2c(s1)C(=O)NCCC2,0,0.45865038,4115 -21345,CCCn1c(NCCO)nc2ccccc21,0,0.30316514,9426 -21358,O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.15952699,19108 -21376,CC(C)CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,0,0.39304337,5898 -21379,CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.18512592,17129 -21383,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1,0,0.24432154,12833 -21402,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1OC,0,0.112378426,22092 -21410,CC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.3084802,9164 -21413,O=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21,0,0.5208828,2850 -21424,Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl,0,0.23739874,13288 -21441,O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)nn3)CC2)c(Cl)c1,0,0.45308453,4252 -21448,CSCCC(N=Cc1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.21033004,15155 -21464,COC(=O)[C@@H](NC(=O)Nc1cccc(OC)c1)C(C)C,0,0.10342344,22499 -21465,Cc1cc(C)nc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.14773586,19933 -21485,Fc1ccc(SCCc2ccncc2)cc1,0,0.27753884,10762 -21486,CCOc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3,0,0.57503015,2030 -21487,COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3,0,0.31938827,8667 -21496,CC(C)c1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1,0,0.71699345,678 -21518,COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1,0,0.17714332,17739 -21521,CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1,0,0.51044405,3057 -21544,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.48079383,3612 -21545,COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1,0,0.5459065,2443 -21556,O=C(N/C(=C\c1cccs1)C(=O)N1CCCCCC1)c1ccccc1,0,0.19189106,16601 -21565,CC(C)Sc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.31992367,8641 -21568,COc1ccc(N=C2NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1,0,0.82957727,213 -21569,CC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.1696407,18335 -21576,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C,0,0.5081505,3089 -21579,COc1ccc(C2=Nn3c(nnc3C3CCCCC3)SC2)cc1OC,0,0.60488,1655 -21615,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1nonc1C,0,0.56735575,2148 -21650,COc1ccc2c(c1)[nH]c1c(=O)n(CCC3=CCCCC3)cnc12,0,0.28969762,10100 -21687,Cc1cc(C)nc(SCc2nc3nc(C)cc(C)n3c2Br)n1,0,0.3462109,7546 -21692,CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Cl)cc3)nn2c1=O,0,0.21349731,14928 -21705,Cc1ccc(O)c(C2=NNC(O)(C(F)(F)F)C2)c1,0,0.41710478,5220 -21718,CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.13706629,20670 -21726,Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)c(C)c1,0,0.6133841,1560 -21742,O=C1CSC2(C(=O)N3CCCc4cccc2c43)N1c1cccc(C(F)(F)F)c1,0,0.3185477,8698 -21743,CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.9576985,16 -21748,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1,0,0.23424312,13494 -21789,O=C(O)CCCCCNC(=O)Nc1ccc2c(c1)OCCO2,0,0.1406034,20434 -21803,COn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O,0,0.38826942,6043 -21829,CCOC(=O)c1c(NCC(C)C)c2ccccc2[nH]c1=O,0,0.1652437,18683 -21835,COc1ccccc1N1CCN(C(=O)C(OC(C)=O)c2ccccc2)CC1,0,0.17676628,17773 -21855,Cn1nnc2sc3c(c2c1=O)CCCC3,0,0.4233608,5020 -21876,CSc1ccn(Cc2c(Cl)cccc2Cl)c(=O)n1,0,0.33179763,8133 -21883,CCC(C)NC(=O)N[C@@H](CCSC)C(=O)OC,0,0.13510235,20809 -21888,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)C2c2ccccc2OC)cc1,0,0.13721173,20660 -21891,CC(C)COn1c(=S)[nH]c2ccccc2c1=O,0,0.26044774,11805 -21894,CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1,0,0.47456402,3739 -21902,CCC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC)c3)o2)c1,0,0.32113445,8587 -21941,Cc1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1,0,0.5803183,1959 -21966,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C#N)CC2,0,0.30804652,9186 -21982,C=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C,0,0.14268465,20307 -21993,CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C,0,0.16466719,18732 -21996,CCCn1c(NC(=O)c2ccc(Br)cc2)nc2ccccc21,0,0.46831614,3864 -22031,Cc1csc(NC(=O)C2COc3ccccc3O2)n1,0,0.20628159,15476 -22039,COC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C,0,0.16563952,18656 -22046,CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCCC,0,0.20059583,15936 -22054,NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.099895634,22673 -22117,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C,0,0.21609114,14758 -22118,CCOC(Cn1c(CCCO)nc2ccccc21)OCC,0,0.23704207,13312 -22124,Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1,0,0.19115348,16660 -22129,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.49082014,3426 -22131,CCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O,0,0.11872231,21766 -22138,Nc1ccc(C23CC4CC(CC(CO)(C4)C2)C3)cc1,0,0.25821066,11951 -22153,Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C,0,0.42948812,4857 -22168,COC(=O)c1ccccc1NC(=O)/C=N/O,0,0.33649495,7943 -22184,Cc1ccccc1-n1ccnc1SCC(=O)O,0,0.07472547,23472 -22187,Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC5)c2cc1C,0,0.6968219,804 -22213,COCCn1c(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc21,0,0.29659078,9750 -22229,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCn1ccnc1,0,0.306895,9245 -22290,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)cc1,0,0.16788314,18474 -22291,Cc1cc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)cc1,0,0.60522974,1651 -22294,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CC(O)CC2C(=O)OC)c1,0,0.085021004,23203 -22358,Cc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C,0,0.13910224,20533 -22377,CCCNC(=O)C1CNc2ccccc2O1,0,0.2642159,11572 -22381,CCCC(C)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.30182835,9484 -22396,O=C(COC(=O)Cc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.17830797,17642 -22411,Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3s2)n1,0,0.42445773,4991 -22418,CC1CCN(C(=O)COC(=O)c2ccc(Br)o2)CC1,0,0.10372504,22487 -22460,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(CC)C2CCS(=O)(=O)C2)c1C,0,0.25876054,11913 -22474,Cc1cc(C#N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18790042,16913 -22490,CCCn1c(=O)[nH]c2ccccc21,0,0.25797483,11966 -22513,CCN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,0,0.10751679,22334 -22579,Cc1cc2[nH]c(=O)c3ccccc3n2n1,0,0.25043294,12438 -22621,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3C)ccc21,0,0.2721375,11088 -22630,COc1ccccc1C(=O)CSc1n[nH]c(N)n1,0,0.17866364,17624 -22638,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,0,0.34213215,7708 -22643,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1C#N,0,0.4690395,3846 -22656,CCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)C1CCS(=O)(=O)C1,0,0.24920112,12515 -22667,CCC(CC)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C,0,0.17944056,17568 -22673,CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.18623868,17035 -22685,Cc1nc(NS(=O)(=O)c2ccc(Br)cc2)c2c3c(sc2n1)CCC3,0,0.32404763,8466 -22696,CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1,0,0.36723202,6773 -22738,O=C(CCNC(=O)c1ccco1)NCc1ccccc1,0,0.14684,19992 -22749,Cc1cc(C)n2nc(C(=O)NCc3ccccc3)nc2n1,0,0.18532674,17114 -22758,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2OCC)cc1OCC,0,0.1380575,20603 -22777,Cc1ccc2cc(C(=O)O)c(C)nc2c1,0,0.1779675,17672 -22783,Cn1nnnc1SCc1nnc(-c2ccccc2Br)o1,0,0.19918558,16050 -22821,CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.11564236,21947 -22822,Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1,0,0.30757874,9214 -22851,COC(=O)c1ccc(CSc2nc3ccc(Cl)cc3[nH]2)o1,0,0.3194415,8662 -22863,Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1,0,0.79820746,313 -22877,CCc1c(C)sc2nc(SCC(=O)Nc3cc(C)on3)n(CCOC)c(=O)c12,0,0.27556735,10866 -22878,Cc1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1,0,0.20114425,15883 -22882,O=C(O)c1ccccc1CSc1nc2ccccc2o1,0,0.15449604,19466 -22887,O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccc(F)cc1,0,0.23363407,13530 -22969,Cc1cc(Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.63145024,1373 -22985,O=C(NCCc1ccccc1)c1ccc(=O)[nH]c1,0,0.21561746,14779 -22994,CCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(OCC)c1OCC,0,0.18407047,17207 -23023,O=C(Cn1nc2ccccc2n1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.9258181,49 -23031,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2CC(C)C)o1,0,0.30127764,9510 -23051,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccccc3F)ccc21,0,0.30708423,9237 -23053,Cc1csc(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)n1,0,0.28618518,10273 -23057,CNC(=O)NC(=O)CSc1nc2ccccc2n1CCOC,0,0.2266741,14023 -23075,COCC(C)n1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O,0,0.3832046,6205 -23093,Cc1cccc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C,0,0.2827646,10465 -23094,CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1,0,0.338663,7859 -23099,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,0,0.4555414,4183 -23104,Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1,0,0.09706444,22797 -23112,COCCNC(=O)CSc1nc(-c2ccccc2)cs1,0,0.10772149,22324 -23124,CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1,0,0.12201203,21575 -23139,Clc1cccc(Cl)c1NC1=NCCC1,0,0.33051702,8201 -23165,Cc1cccc(N2CCN(C(=O)CCCSc3nc4ccccc4[nH]3)CC2)c1C,0,0.18941745,16791 -23189,O=S(=O)(c1ccc(Cl)cc1)n1nnc2ccccc21,0,0.37222937,6576 -23196,N#CC1=C(N)N2C(=O)CSC2=C(C(N)=O)C1c1ccccc1,0,0.44679633,4424 -23198,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1,0,0.16102403,19011 -23221,Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1,0,0.3054106,9306 -23245,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.08475595,23212 -23249,O=C(CNC(=O)c1ccccc1)NCC1COc2ccccc2O1,0,0.18822849,16885 -23263,COCCn1c(C)cc(C2=NNC(=Nc3ccc(OC)cc3)SC2)c1C,0,0.71775806,674 -23274,COc1ccc2c(=O)cc(C(=O)O)oc2c1,0,0.14098121,20411 -23288,Cc1ccc(S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.40968618,5416 -23290,CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3n2C)c(=O)n(C)c1=O,0,0.123358905,21513 -23301,COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1,0,0.30998173,9099 -23305,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1,0,0.19679847,16242 -23316,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1,0,0.1383104,20593 -23343,O=C(NC1CCCc2ccccc21)c1ccc(Cl)nc1,0,0.25128496,12399 -23351,O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccc(Cl)cc1,0,0.11798438,21810 -23353,CN(C)CCNC(=O)c1ccccc1,0,0.26884037,11272 -23380,COc1ccc(-c2nnc(SCc3c(C)noc3C)n2N)cc1OC,0,0.18379255,17227 -23393,CC(C)CCNC1=NCCCCC1,0,0.27924332,10674 -23411,CCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1,1,0.93872154,34 -23432,Cc1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.11213525,22105 -23471,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1OC,0,0.14645413,20033 -23483,Cc1ccc2nc(C)/c(=N\O)c(C)nc2c1,0,0.5963056,1756 -23486,CNc1nc2ccccc2n1/N=C/c1cccc(OC)c1OC,0,0.75372714,506 -23510,CCCCNc1nc2ccccc2[nH]1,0,0.4111662,5379 -23524,CC(c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C,0,0.20288306,15735 -23526,CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccccn2)c2ccccn2)cc1,0,0.285342,10322 -23550,CCc1ccccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1,0,0.24690555,12668 -23570,CC(C)(C)c1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1,0,0.21572594,14775 -23577,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nccs2)cc1,0,0.43464604,4727 -23582,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.15865128,19159 -23617,Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1,0,0.3326271,8096 -23619,Cc1cc(C)n2nc(C(=O)NC(C)(C)C)nc2n1,0,0.20275961,15749 -23627,COc1cc(OC)cc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.64725125,1212 -23648,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)sc(CC)c1C,0,0.24211353,12976 -23665,O=C(c1ccccc1)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.20290686,15733 -23671,CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C,0,0.13467714,20837 -23674,COc1ccc(-c2nc(CC(=O)O)cs2)cc1,0,0.19525753,16366 -23678,CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,0,0.30059394,9545 -23688,CCn1c(SCC(=O)NC(C)C)nnc1-c1cccs1,0,0.14007416,20473 -23710,Cc1c(Cl)cnc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1Cl,0,0.22314638,14285 -23732,CCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1,0,0.13474376,20832 -23785,Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1C,0,0.46458042,3960 -23788,CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1,0,0.16519892,18687 -23819,CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.54317147,2478 -23856,O=C(CSc1ncn[nH]1)Nc1c(F)cc(F)cc1Br,0,0.18334752,17257 -23857,CCN1CCN(c2nc3ccccc3s2)CC1,0,0.26369846,11606 -23867,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1,0,0.2726317,11061 -23869,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(Cl)c1,0,0.42086783,5105 -23872,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.38035288,6302 -23874,COc1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.30200312,9477 -23877,CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,0,0.43219572,4798 -23883,CC(C)(C)NC(=O)NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.090342775,23040 -23888,COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.17188859,18146 -23895,CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1,0,0.6771169,943 -23914,Cc1ccc(NC(=O)Nc2ccccc2C#N)c(Cl)c1,0,0.4706675,3810 -23932,c1ccc(Nc2ccccn2)cc1,0,0.4108305,5390 -23935,Clc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1,0,0.5375391,2554 -23948,O=c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)nc2sccn12,0,0.19187093,16603 -23977,CCCn1c(SCC(=O)c2ccc(CC)cc2)n[nH]c1=O,0,0.18502069,17139 -23994,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc[nH]3)C2=O)cc1,0,0.20592794,15510 -24013,Brc1ccc(CN2CCN(c3ccccn3)CC2)s1,0,0.2754333,10876 -24049,O=C(NCc1ccco1)c1cc(-c2ccccc2)nc2ccccc12,0,0.51086026,3050 -24104,Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1,0,0.13797495,20612 -24123,COCCCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.2385672,13206 -24144,Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccccc1,0,0.5515544,2368 -24153,Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2055381,15537 -24158,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(O)cc2)c1=O,0,0.360657,6986 -24161,Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1,0,0.58605343,1887 -24185,Cc1ccc(C(=O)N2CC3(C(C)C)CN(C(=O)c4ccc(C)cc4)CC(C(C)C)(C2)C3=O)cc1,0,0.21275759,14978 -24198,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.3493324,7408 -24203,CC(=O)Nc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.10233626,22555 -24215,Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1,0,0.3170639,8781 -24242,Nc1c(-c2ccccc2)cnn1-c1ccc(C(=O)O)cc1,0,0.33919024,7842 -24251,COc1cc2c(cc1NC(=S)Nc1ccccc1C)oc1ccccc12,0,0.60769594,1617 -24280,CCc1c(C)nc(SCC(N)=O)c(C#N)c1C,0,0.31464028,8886 -24285,Cc1cc(C(=O)Nc2ccccc2)c(C)o1,0,0.3609595,6966 -24287,Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1,0,0.31391066,8920 -24291,CC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N,0,0.3053345,9309 -24309,CN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(C(=O)O)cc2)n1,0,0.10805186,22310 -24317,Cc1oc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(NC(=O)c3ccccc3)c2c1C,0,0.5477016,2420 -24345,COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1,0,0.44978243,4336 -24372,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1OCC,0,0.42194334,5069 -24380,CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.105615504,22412 -24396,CCOc1ccc(C(=O)NCC(=O)OC2CCOC2=O)cc1OCC,0,0.14447625,20176 -24435,CC1CC(C)CN(C(=O)COC(=O)c2ccc[nH]c2=O)C1,0,0.05517344,23716 -24447,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC,0,0.20375974,15671 -24474,CC(C)(C)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.46002373,4073 -24475,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.40156648,5656 -24483,CCC(CC)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.16139272,18979 -24490,COc1ccc(-c2oc(NC(C)=O)c(C#N)c2-c2ccc(OC)cc2)cc1,0,0.76521206,436 -24492,COCCn1c(SCC(=O)NC(=O)NC(C)C)nc2ccccc21,0,0.1673492,18520 -24506,Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1,0,0.3865979,6105 -24511,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.12523475,21414 -24538,Cc1ccc2nc(SCC(=O)N3CCOCC3)[nH]c2c1,0,0.10071972,22638 -24542,CCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1,0,0.17070906,18238 -24548,Cc1cc(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)o1,0,0.17583837,17842 -24552,Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F,0,0.3080563,9185 -24562,CC(NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1,0,0.3546001,7200 -24570,CCOc1ccc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.22835754,13898 -24575,COc1cc(CC(=O)NCc2cccs2)cc(OC)c1OC,0,0.38897339,6025 -24585,CSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1cc(C)ccc1C,0,0.1854693,17101 -24618,CC(C)CCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.20676407,15439 -24661,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(F)cc1,0,0.32735538,8331 -24714,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1,0,0.14461248,20168 -24726,COCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl,0,0.26697403,11383 -24732,Cc1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.16190043,18945 -24742,COc1ccc(C(=O)N[C@H](C(=O)NCC2CCCCC2)C(C)C)cc1,0,0.115219854,21965 -24752,O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.13686188,20685 -24761,COC(=O)CNC(=O)c1ccccc1C,0,0.08859539,23089 -24763,Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)o2)c(=O)n(C)c1=O,0,0.0769397,23418 -24770,C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1,0,0.4013512,5663 -24771,N#CCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1ccc(F)cc1,0,0.34299606,7663 -24782,CC(C)(C)c1ccc(OP(C)(=O)O)cc1,0,0.24126835,13019 -24784,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCC2,0,0.34673768,7515 -24789,Cc1nnc(SC(C)C(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1,0,0.16661628,18575 -24803,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2705591,11181 -24831,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.2214308,14396 -24840,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C,0,0.25464088,12169 -24871,COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1OC,0,0.35561478,7161 -24875,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.1159549,21929 -24882,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.33730033,7904 -24887,N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,0,0.64872414,1198 -24895,CCC(C)NC(=O)C(CCSC)NC(=O)c1ccccc1,0,0.044040564,23775 -24916,C/C(N)=C(/C#N)C(=O)COC(=O)CCC1CCCC1,0,0.2658733,11463 -24934,Cc1ccccc1-n1c(=O)c2ccccc2n2cnnc12,0,0.38960555,6012 -24938,COCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2ccccc21,0,0.34137902,7735 -24942,O=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09248607,22952 -24982,CCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1,0,0.22186643,14366 -25001,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,0,0.13470833,20835 -25016,O=C(c1cccs1)N(C(=O)c1cccs1)c1ccc(Br)cn1,0,0.33257625,8098 -25020,Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.51117593,3041 -25041,CCNC(=S)Nc1ccc(N(c2ccccc2)C(C)C)cc1,0,0.28865838,10154 -25048,Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.117342934,21849 -25054,CSCCC(NC(N)=O)C(=O)NCc1cccc(Cl)c1,0,0.17496045,17920 -25067,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCCC2)cc1,0,0.09743661,22780 -25068,Cc1ccc(OCC(=O)OCc2c(C)noc2C)cc1C,0,0.30258447,9450 -25084,Cc1cccc(C(C)C)c1NC(=O)CSc1nncn1C,0,0.15515569,19433 -25096,Cc1c(Cl)cnc(NC(=O)CSc2nnc3ccccn23)c1Cl,0,0.23993155,13117 -25115,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C(C)C,0,0.1918697,16604 -25169,COc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.13084994,21087 -25197,O=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1,0,0.07715152,23413 -25208,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)NCc1ccc(F)cc1,0,0.27275294,11051 -25236,Oc1ccc(/C=N/NC(=S)NCC2CCCO2)cc1,0,0.34186772,7718 -25280,CCCCN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16172539,18954 -25292,CCOC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1,0,0.31072864,9065 -25295,Cc1ccc2nc(SCC(=O)NCc3ccco3)[nH]c2c1,0,0.1611791,18998 -25305,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1,0,0.11316281,22059 -25336,Cc1ccsc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.44180006,4554 -25367,CC(C)NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1,0,0.11404012,22017 -25379,Cc1ccccc1-c1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.26389703,11594 -25387,Cc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1,0,0.1581761,19201 -25403,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.12525345,21413 -25419,Cc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.29117855,10037 -25430,COc1ccc(OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1,0,0.116897196,21874 -25440,Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.22868364,13868 -25442,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(O)CO)S2)cc1,0,0.29385105,9890 -25494,CCC(Sc1nc(N)cc(N)n1)C(=O)O,0,0.26702935,11380 -25520,Cc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.31290042,8974 -25544,CC(C)NC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.33331394,8067 -25564,CCn1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(=O)c2ccc(C)nc21,0,0.26428723,11567 -25576,O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1,0,0.34060383,7772 -25579,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCC2,0,0.45809513,4122 -25584,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O,0,0.7981207,314 -25589,CC(C)(C)CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.13783674,20624 -25603,CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.2933152,9913 -25620,Cc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnnn1-c1ccccc1,0,0.58851904,1853 -25633,CCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1,0,0.13055861,21104 -25635,O=C(O)CCCNC(=O)c1cncc(O)c1,0,0.18310347,17275 -25644,COc1cc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC,0,0.7701852,421 -25648,CCN(c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)C(C)C,0,0.09725216,22788 -25698,O=C(O)C1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.24841309,12566 -25700,CCNC(=S)NN(c1ccccc1)c1ccccc1,0,0.5242608,2784 -25705,COc1ccccc1Nc1ncnc2nc[nH]c12,0,0.48212197,3579 -25707,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1,0,0.2880691,10186 -25719,Cc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1,0,0.6215465,1480 -25733,COCC(C)n1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O,0,0.09965271,22685 -25738,COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c(C)[nH]c3ccccc23)cc1,0,0.39618737,5813 -25739,CC(C)n1c(=S)[nH]c2ccccc21,0,0.27897242,10686 -25753,COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,0,0.53583044,2588 -25756,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C,0,0.35557193,7166 -25758,CCC(C)NCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.16585243,18640 -25763,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2917868,9995 -25767,COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1,0,0.38570675,6138 -25771,CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCCC1,0,0.11661389,21887 -25782,NS(=O)(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1,0,0.42456892,4984 -25787,Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.16176906,18951 -25792,CC1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C#N)C1,0,0.2667316,11404 -25803,COc1ccc(Cl)cc1NC(=O)CN(C)C1CCCCC1,0,0.21123202,15084 -25806,Cc1nc2nc[nH]n2c(=O)c1CC(=O)O,0,0.17151898,18168 -25811,COc1ccc(Nc2nc(C)cc(=O)[nH]2)c(OC)c1,0,0.408474,5455 -25842,CCOC(=O)c1sc(NC(=O)c2sccc2C)cc1C,0,0.3263512,8361 -25843,COc1cc(C(=O)O)ccc1OCc1c(C)noc1C,0,0.20526718,15554 -25855,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.1627013,18883 -25856,CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCCCCC1,0,0.05665067,23707 -25859,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.22444075,14193 -25863,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.22689673,14006 -25884,Cc1cc(C)c(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1,0,0.30647424,9260 -25922,COc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O,0,0.19685374,16232 -25929,COc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.14500548,20130 -25944,CCCCc1ccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1,0,0.17888516,17597 -25959,CCCCNC(=S)N/N=C/c1ccc(C)s1,0,0.7063999,741 -25960,Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1,0,0.15052068,19733 -25967,CCCOc1c(Cl)cc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC,0,0.46957257,3832 -25970,Cc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C,0,0.13479851,20829 -25999,Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.91385067,63 -26004,COc1cc(C(=O)NC2=NCCS2)cc(OC)c1OC,0,0.36320734,6906 -26017,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl,0,0.3447148,7605 -26027,CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1Cl,0,0.30976585,9114 -26040,Cc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1C,0,0.21755771,14646 -26044,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1S(=O)(=O)N(C)C,0,0.44878852,4361 -26049,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.11964795,21715 -26050,O=C(O)CCNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,0,0.26694095,11389 -26057,CC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.12529927,21410 -26070,CCNC(=O)COc1ccc(-c2ccccc2)cc1,0,0.2350573,13436 -26076,O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1OC(F)F,0,0.16114981,19000 -26080,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.252731,12289 -26129,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1,0,0.18630102,17029 -26145,O=C1CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2N1,0,0.15742111,19257 -26149,Cc1ccc(-c2cc(-c3nnc(SCC(=O)NCC(C)C)n3N)c3ccccc3n2)cc1,0,0.32780814,8308 -26152,COc1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.124607965,21447 -26173,Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1,0,0.14737727,19954 -26176,COc1ccc(CCNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.33917862,7844 -26178,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.29336372,9908 -26184,COC(=O)CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C,0,0.068828784,23583 -26186,COC(=O)c1cc(NC(=O)Nc2ccccc2OC)cc(C(=O)OC)c1,0,0.2869504,10238 -26202,C=C(C)CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,0,0.50150657,3216 -26225,Cc1ccccc1OCC(=O)NC1=NCCS1,0,0.1676572,18491 -26248,CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1,0,0.1853216,17116 -26251,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.10123606,22614 -26256,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccco2)cc1,0,0.37156588,6610 -26264,COc1cc(C(=O)OCC(=O)N(C)C)cc(NC(=O)c2ccco2)c1OC,0,0.13862763,20573 -26329,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)C,0,0.21076402,15133 -26346,COc1cc(CC(=O)NCc2ccco2)cc(OC)c1OC,0,0.42375487,5009 -26357,CSc1cccc(NC(=O)COc2cccc3ccccc23)c1,0,0.33802423,7872 -26390,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.49724096,3298 -26413,COc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.16301098,18857 -26418,CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2,0,0.16669366,18572 -26436,COCC(C)NC(C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1,0,0.23594932,13374 -26458,CN(C(=O)CSc1nnc(Nc2ccccc2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22825035,13906 -26470,COc1ccc(CCNC(=O)COC(=O)c2ccc[nH]c2=O)cc1,0,0.09871948,22723 -26471,Nc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.07859525,23379 -26475,COc1cccc(NC(=O)CSc2nc(C)cs2)c1,0,0.16505459,18700 -26483,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1,0,0.39235693,5916 -26501,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)cc1O,0,0.13460924,20844 -26508,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)c1,0,0.3039441,9384 -26531,COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)cc1,0,0.5222615,2827 -26532,COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccccc1,0,0.48688307,3493 -26548,CCn1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)c(C)n1,0,0.20369646,15675 -26550,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(Cl)c2)c2cccc3cccnc23)cc1,1,0.5773388,1996 -26560,Nc1cccnc1Sc1cc(Cl)c(Cl)cc1Cl,0,0.6430016,1250 -26562,COc1ccccc1-n1c(C)cc(SC)c(C(C)=O)c1=S,0,0.5911966,1819 -26588,COc1ccc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1OC,0,0.5040524,3164 -26658,COc1ccc(N2CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)cc1,0,0.37678307,6418 -26660,NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.14710084,19975 -26670,CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(F)cc1,0,0.3699742,6659 -26673,CN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.2818969,10514 -26701,N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O,0,0.37587583,6449 -26714,N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(Cl)cc1,0,0.36671302,6796 -26737,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.24677344,12676 -26745,Cc1ccc(S(=O)(=O)NC(CC(=O)n2nc(C)cc2C)c2ccccc2)cc1,0,0.2185465,14576 -26751,CCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.3028437,9439 -26778,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.2821663,10497 -26783,CCn1c(-c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)n[nH]c1=S,0,0.60549426,1646 -26801,Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1,0,0.45238462,4272 -26842,Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)c(C)c1,0,0.524856,2774 -26843,CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccc(C)cc1,0,0.49390447,3364 -26845,O=C(O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.20277208,15747 -26848,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.17337133,18044 -26856,CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccccc1,0,0.36979717,6666 -26858,CCCCc1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,0,0.31551033,8854 -26862,N#CC1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C=CN1C(=O)c1ccccc1,0,0.37322727,6536 -26871,Cc1ccc(C)c(S(=O)(=O)N2C(=S)NC(=O)C2C(C)C)c1,0,0.44362968,4498 -26872,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,1,0.36800268,6741 -26886,Cn1cnnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.06994837,23563 -26909,Cc1ccc(C(=O)/C=C/c2ccccc2)o1,0,0.8235522,229 -26914,CSc1nncc(/C(C)=N\Nc2ccccc2C)n1,0,0.2966125,9747 -26934,CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccccc2)cc1,0,0.23343448,13547 -26936,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.23161362,13668 -26950,Cc1nn(C)c(C)c1/C=N/NC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.42739674,4917 -26972,COc1cccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1,0,0.52799296,2718 -26973,COC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N,0,0.54753613,2422 -26982,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.50121,3221 -26989,Cc1nn(C)c(C)c1/C=C1/SC(=S)NC1=O,0,0.45427522,4225 -27002,Cc1nn(C)cc1/C=C1\SC(=S)NC1=O,0,0.64198595,1260 -27037,Cc1cccc(C)c1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0,0.45712602,4142 -27055,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.5315051,2662 -27059,O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,1,0.42644316,4939 -27070,CCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S,0,0.39359477,5885 -27074,Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(C)o3)nc3ccccc32)cc1,0,0.7043749,753 -27094,CCn1c(-c2cc(-c3cccc(OC)c3)nc3ccccc23)n[nH]c1=S,0,0.67962056,916 -27104,Cc1nn(C)cc1/C=N/NC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.47927633,3644 -27126,Cc1cccc(NC(=S)NNC(=O)c2sccc2C)c1,0,0.44495952,4460 -27136,CCOC(=O)c1cn(-c2ccc(F)c(F)c2F)c2c(F)c(F)c(F)cc2c1=O,0,0.25507906,12141 -27142,CCn1cc([N+](=O)[O-])c(C(=O)N2CCCC2)n1,0,0.29635108,9761 -27165,Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1,0,0.5028449,3190 -27169,O=C(O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.32688963,8346 -27189,CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1,0,0.7827383,377 -27207,CCN1CCN(C(=O)/C=C\C(=O)O)CC1,0,0.06603679,23619 -27215,CCOc1c(Br)cc(CNc2ccc3c(c2)OCCO3)cc1OC,1,0.66527796,1042 -27231,COc1ccccc1OCc1ccc(C(=O)NN)cc1,0,0.24621414,12718 -27253,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1,0,0.33561847,7974 -27254,COC(=O)c1cc2c(C)cc3ccc(C)cn3c-2c1C(=O)OC,0,0.6117571,1579 -27271,COC(=O)Nc1nc(C)c(C(=O)c2ccccc2)s1,1,0.3039266,9385 -27278,COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.66314125,1063 -27297,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)o3)ccc21,1,0.30322737,9423 -27299,CCc1cc(C)cc(OCCNC(=O)c2cncc(Br)c2)c1,0,0.4117622,5357 -27300,CCOc1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.6007507,1697 -27307,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)c1,0,0.32804677,8297 -27322,Cc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0,0.31872624,8691 -27329,COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1,0,0.26360708,11613 -27339,Cc1ccc(CSCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1,0,0.16451481,18747 -27350,COc1cccc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1,0,0.50193316,3209 -27357,COC(=O)C(NNc1ccccc1C)(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.24252231,12949 -27380,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,0,0.31727013,8767 -27383,O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.35183844,7301 -27392,Cc1c(Cl)cccc1NC(=O)CSc1ncnc2c1cnn2CCc1ccccc1,0,0.4305247,4835 -27418,COC(=O)NNC(=O)c1ccc(C)cc1,0,0.18341708,17250 -27433,CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C,0,0.7760865,399 -27440,Cc1cc(NC(=O)c2c(Cl)c(C)nn2C)no1,0,0.23524703,13426 -27442,COc1ccc(/C=C2\N=C(SC)NC2=O)cc1,0,0.5087212,3085 -27450,CCn1cc(/C=N\NC(=O)c2csc3ccccc23)c(C)n1,0,0.61031634,1594 -27498,CC(C)=C1C2CCC1C1C(=O)N(NC(=O)COc3ccc(Cl)c(C)c3)C(=O)C21,0,0.19714665,16205 -27506,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CC)cc2)C1,0,0.24530457,12772 -27551,CCSc1cc(N2CC(C)OC(C)C2)nc(-c2ccccc2Cl)n1,0,0.3132803,8953 -27554,COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)CC1,0,0.52050066,2856 -27558,COc1cccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)c1,0,0.18542139,17107 -27574,CCc1c(C#N)c(SCCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2,0,0.32845265,8284 -27663,CC(=O)c1cnn(-c2cc(Oc3ccc(F)cc3)ncn2)c1C,0,0.38716507,6078 -27699,COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1,0,0.78744227,356 -27700,CCCCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)cc1,0,0.6228233,1459 -27712,O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1,0,0.38794503,6055 -27732,CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1,1,0.6774458,938 -27734,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl,0,0.48665842,3499 -27748,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccccc1F,0,0.3889615,6026 -27753,Cc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.5376472,2551 -27756,Cc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1,0,0.4475599,4400 -27761,CCc1cc([N+](=O)[O-])cc(CC)c1N,0,0.40180737,5644 -27796,N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1,0,0.6413736,1271 -27810,Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)c1,0,0.6801351,908 -27823,Cc1ccc(SC(c2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1,0,0.3097188,9115 -27829,COC(=O)c1cc(C(C)=O)n2ccccc12,0,0.15439193,19474 -27845,CC(C)CC(=O)NN1CCCCC1,0,0.18471071,17155 -27847,COc1ccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)cc1OC,0,0.46363878,3987 -27859,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1,0,0.3186447,8695 -27869,Cc1ccsc1C(=O)NNC(=S)NCC(C)C,0,0.33817136,7869 -27897,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(C)C)c1,0,0.19687259,16231 -27913,C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)C(C)C)c1,0,0.2334876,13542 -27943,C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)cc2c1=O,0,0.35629186,7138 -27953,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.689794,848 -27955,Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C,0,0.27376258,10983 -27964,CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1,0,0.11700527,21866 -27968,CN1c2cccc3cccc(c23)N(C)C1c1cccs1,0,0.59241885,1804 -27983,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1,0,0.5638619,2180 -28001,Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1,0,0.3953065,5840 -28003,CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1,0,0.20806573,15326 -28019,CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1,0,0.4388099,4623 -28032,Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1,0,0.28339985,10433 -28039,CC(NC(=O)C1(C)CC1(Br)Br)C(C)(C)C,0,0.25988454,11841 -28043,CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C,0,0.3417682,7724 -28088,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1,0,0.55089015,2378 -28109,O=C(Nc1ccccc1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.282786,10464 -28142,CSc1nncc(/C(C)=N\Nc2ccccc2)n1,0,0.2520471,12327 -28177,NC(=O)C1c2ccccc2CSc2ccccc21,0,0.5116635,3030 -28226,CCCCNC(=O)NNC(=O)c1ccoc1C,0,0.19754992,16172 -28233,O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1,0,0.34678584,7508 -28234,Cc1ccc(C2C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1,0,0.6651427,1046 -28240,CCn1ncc(/C=C/C(=O)NCc2cnn(C)c2C)c1C,0,0.1861164,17055 -28250,Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1,0,0.64481854,1234 -28252,Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-],0,0.5662159,2158 -28265,Cc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2,0,0.42570952,4956 -28301,O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1Cc1ccccc1,0,0.4211586,5098 -28303,OCCN(C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO,0,0.29441422,9853 -28314,COc1ccc(-c2cccc(C(=O)Nc3ccc(C)cc3)c2)cc1,0,0.54464763,2458 -28318,C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CNc2ccccc2OC)C1,0,0.3349562,8003 -28331,Cc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1,0,0.29869398,9647 -28346,Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnnn3C)cc2)c1,0,0.32418364,8455 -28358,CCCCCC#C/C=C1/Cn2c(nc3ccccc32)S1,0,0.49950388,3253 -28382,COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1,0,0.17375472,18016 -28385,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCC3,0,0.43456942,4729 -28390,COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N,0,0.38147235,6261 -28394,CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1,0,0.3118987,9011 -28401,Cc1ccccc1CN1CCN(CC2CC3C=CC2C3)CC1,0,0.1813956,17413 -28407,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.29974535,9579 -28415,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1,0,0.23546085,13412 -28418,CCOC(=O)C(Sc1ncc(C#N)c(N)n1)C(C)C,0,0.34219518,7703 -28422,NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.28336114,10435 -28430,Cc1ccc(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)cc1C,0,0.43509287,4715 -28448,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.1687458,18406 -28466,NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.18619217,17042 -28476,Nc1cc(=O)[nH]c(=S)n1-c1ccccc1,0,0.28293818,10457 -28493,CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.25900453,11897 -28525,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1,0,0.07235677,23519 -28526,COc1ccccc1NC(=O)Nc1ccc2c(c1)nnn2C,0,0.27222297,11084 -28537,COc1cc(OC)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1,0,0.31598726,8844 -28542,N#CCSc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.2787516,10695 -28543,O=C(O)CN1C(=O)NC2NC(=O)NC21,0,0.12755652,21280 -28574,CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)cc1Cl,0,0.38863572,6037 -28575,CCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1cccc(C)c1,0,0.098359756,22745 -28598,CC(Nc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.19595373,16308 -28608,CC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1,0,0.36017656,7003 -28615,COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1,0,0.77522016,402 -28619,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.089545414,23059 -28628,C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21,0,0.61799014,1512 -28631,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,0,0.4366414,4679 -28632,O=C(CCC(=O)OC(C(=O)c1ccccc1)c1ccccc1)Nc1ccccc1,0,0.19407812,16438 -28643,CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12,0,0.53696764,2564 -28651,Cc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1,0,0.29715094,9720 -28653,CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.41096035,5385 -28654,Cc1cccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)c1,0,0.22961622,13807 -28655,Cc1ccc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)c1,0,0.23239091,13616 -28670,CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1,0,0.28604305,10281 -28671,CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nc2ccccc21,0,0.14723377,19964 -28702,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl,0,0.27693543,10794 -28704,OC(c1ccc(Cl)cc1)C(O)c1nc2ccccc2[nH]1,0,0.5072604,3103 -28708,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.25369647,12226 -28709,CC(C)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1,0,0.21667649,14716 -28712,N#Cc1c(-c2cccs2)cc(C2CC2)nc1SCC(N)=O,0,0.36574382,6826 -28730,CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.10623692,22386 -28738,COc1cccc(CN2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)c1,0,0.46672848,3900 -28751,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1,1,0.6581477,1114 -28753,Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1,0,0.46170017,4033 -28754,CCNC(=S)NNC(=O)c1ccc(OC(F)F)cc1,0,0.2770638,10786 -28765,COc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O,0,0.5116181,3031 -28781,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2Cl)cc1,0,0.39527968,5844 -28789,COc1cccc2c(=O)ccoc12,0,0.22692923,14001 -28791,CSc1ccc(CNc2cccc3ccccc23)cc1,0,0.48454064,3539 -28815,Cc1cccnc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.2341265,13501 -28830,CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.123616986,21501 -28833,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,0,0.33909464,7847 -28849,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,0,0.2845611,10367 -28856,CSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O,0,0.46008742,4070 -28860,CSCCC(C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,0,0.4342933,4735 -28879,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,0,0.10306601,22521 -28940,NCCN,0,0.30808908,9182 -28967,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0,0.27536094,10881 -28969,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,0,0.722483,646 -28971,IC(I)I,0,0.29429987,9863 -28980,CCOc1ccccc1C(N)=O,0,0.2755662,10867 -29007,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c2c1-c1ccc(OC)cc1,0,0.48333642,3561 -29019,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.47705448,3686 -29038,Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl,0,0.46628413,3912 -29043,O=C(NC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.657305,1125 -29057,CCCCC(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,0,0.29411027,9875 -29068,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1,0,0.6894562,851 -29071,CCCC(=O)Nc1sc(C)c(-c2ccc(C(C)CC)cc2)c1C#N,0,0.6263665,1424 -29080,CCCc1nc(N)sc1C(=O)OCC,0,0.20039956,15952 -29087,O=S(=O)(c1cccc2nonc12)N1CCN(c2cccc(Cl)c2)CC1,0,0.2609741,11779 -29091,O=S(=O)(N/N=C\c1c(F)cccc1Cl)c1ccc(Cl)cc1,0,0.31417322,8908 -29108,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc(F)cc1,0,0.6055924,1643 -29112,COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.33156306,8145 -29120,CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(C)s2)cc1,0,0.4061667,5510 -29175,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.12196105,21577 -29183,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,0,0.30292735,9435 -29246,CCc1ccccc1NC(=O)C1C(c2ccccc2)C1(Cl)Cl,0,0.37614965,6438 -29282,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2C)c1=S,0,0.46876323,3853 -29284,Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(Cl)cc3)C2=O)c1,0,0.27822205,10727 -29291,O=C(COc1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.12926497,21176 -29300,COc1ccc2c(c1)c(C(=O)CN1CCC(C(N)=O)CC1)c(C)n2C,0,0.1242828,21469 -29334,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.16519889,18688 -29359,CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3ccc(Br)cc3)nc2N)cc1,0,0.4117332,5359 -29375,CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O,0,0.50083834,3231 -29395,O=C1NCC(O)=C1C=NCCO,0,0.25747502,11993 -29417,O=C(NC(CO)(CO)CO)c1coc(=O)c(Br)c1,1,0.21891612,14556 -29419,Cc1cccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)c1,0,0.40197587,5636 -29424,COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)cc1,0,0.3640398,6882 -29436,NC(=O)c1sc2nc(-c3ccco3)ccc2c1N,0,0.6683172,1010 -29456,CCSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3,0,0.424979,4978 -29463,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccc(Cl)cc1Cl,0,0.3788674,6340 -29514,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21,0,0.614155,1554 -29523,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(OC)c4)n3N)ccc21,0,0.5028937,3189 -29524,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)cc1,0,0.09769678,22768 -29526,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCO,0,0.1939371,16450 -29535,COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1OC,0,0.4126374,5328 -29536,O=C1CN=C(c2ccc(Br)cc2)c2oc3ccccc3c2N1,0,0.7379846,572 -29538,COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Nc1ccc(OC)cc1,0,0.49693978,3303 -29542,Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1,0,0.24384953,12860 -29576,Cc1cc(C)cc(NC(=O)CCc2nc3ccccc3[nH]2)c1,0,0.44310534,4519 -29603,COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)c(OC)c1,0,0.26721078,11369 -29613,COc1ccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)cc1,0,0.5356362,2590 -29627,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.24288447,12922 -29634,Cc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.39467677,5857 -29638,CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-],0,0.49585775,3327 -29643,COc1ccc2[nH]c(=O)c(NC(N)=S)nc2c1,0,0.45029303,4323 -29663,C/C(=N\Nc1nnc(C)c(=O)[nH]1)C(=O)O,0,0.16219468,18922 -29681,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1F,0,0.20592877,15509 -29692,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.15882923,19148 -29700,O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1,0,0.419215,5155 -29712,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)c(OC)c1,0,0.11396148,22019 -29713,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl,0,0.18308486,17279 -29717,COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.447319,4409 -29719,Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.65253896,1159 -29724,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)c(F)c1,0,0.12714683,21307 -29740,COc1cccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)c1,0,0.55127996,2372 -29743,CCC(C)NC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.15660466,19319 -29746,Fc1ccccc1Nc1nc2ccccc2n2nnnc12,0,0.5403329,2519 -29780,O=C(Cn1cc2c(n1)CCCCC2)Nc1c(F)c(F)cc(F)c1F,0,0.25352785,12237 -29781,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1OC,0,0.52125895,2843 -29784,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.39758104,5775 -29792,CCCN(CCC)C(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.26461604,11540 -29805,CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1,0,0.23113641,13704 -29806,COc1ccc(CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc1,0,0.3474145,7484 -29813,COc1cnc(-c2ccccn2)nc1Sc1cccc(Cl)c1,1,0.6490334,1193 -29839,CCSc1nc(N)nc(-c2cccs2)c1C#N,0,0.56916064,2118 -29843,O=c1c2ccccc2nc2n1C(CSCc1ccccc1)CS2,0,0.40884224,5441 -29853,COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)cc1,1,0.7396522,565 -29911,Cc1ccc(C(=O)Nc2c(C)cc(-c3ccc(Cl)cc3)oc2=O)cc1,0,0.6799338,911 -29931,CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O,0,0.31148165,9028 -29933,Cc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.36233407,6929 -29940,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1,0,0.4959701,3325 -29959,COc1ccc(Oc2nc3ccccc3n3cccc23)cc1,0,0.6131942,1563 -29996,CCN(CC)c1cc(CS(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.6342542,1346 -30010,Cc1cc(-c2ccc(Cl)cc2)oc(=O)c1NC(=O)c1ccccc1,0,0.6588003,1106 -30026,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1c(Cl)cccc1Cl,0,0.62375987,1449 -30035,CCOC(=O)CN1N=C(/C=C/c2ccc(OC)cc2)CCC1=O,0,0.41258287,5332 -30037,C=CCNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1,0,0.41967028,5144 -30041,CCOC(=O)CN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.33033404,8205 -30051,CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1,0,0.46058637,4059 -30057,Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(F)cc2)n1,0,0.4263674,4943 -30070,Cc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.45460787,4214 -30107,O=[N+]([O-])c1cc(Cl)ccc1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.3603022,6997 -30108,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccccc2)o1,0,0.4518464,4288 -30109,Cc1cccc(CSc2ncc(CO)n2C)c1,0,0.3508544,7343 -30114,CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F,0,0.3316098,8142 -30136,CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1,0,0.5193208,2874 -30138,O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.23072755,13736 -30165,CSc1nc(Oc2ccccc2)c2sccc2n1,0,0.46462533,3959 -30170,COc1ccc(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)cc1,0,0.7025355,767 -30176,COc1ccccc1C1C2=C(COC2=O)Nc2cc3c(cc21)OCO3,0,0.86398053,141 -30179,COCCOc1cc(-n2ccnc2SC)c(Cl)cc1Cl,0,0.41112235,5381 -30183,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(N(C)C)n1,0,0.5680043,2136 -30215,CCn1c(=O)c2c(O)cc(=O)oc2c2ccccc21,0,0.45343304,4246 -30229,FC(F)(F)c1cc(Cl)c2nc(-c3ccccc3)cn2c1,0,0.5419777,2495 -30231,CCC(C)NC(=O)c1cn(-c2cccc(C)n2)cn1,0,0.09190775,22979 -30235,Cc1cccc(C)c1NC(=O)c1ccc(-n2cncn2)nc1,0,0.29219413,9980 -30240,Cn1cccc1C(=O)C(=O)Nc1ccccc1,0,0.32322657,8495 -30248,CCCSc1nc(N)nc(-c2cccs2)c1C#N,0,0.56848466,2127 -30256,Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1,0,0.881673,107 -30265,Cc1ccccc1/C=N\NC(=O)c1csnn1,0,0.59470105,1779 -30299,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(C)cc1,0,0.5694081,2113 -30301,O=C(N/N=C/c1ccc(OCCCF)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.61177653,1578 -30307,C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.38267243,6224 -30314,CSc1nc(C)c2c(n1)N(c1cccc(C)c1)CC2,0,0.53619534,2583 -30316,Cc1ccc(N2C(=O)C(CN(C)C)C2c2ccccc2)cc1,0,0.37561432,6459 -30337,FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cc1,0,0.60680616,1632 -30342,COc1cc2nc(SCc3ccc(F)cc3)n(Cc3cccs3)c(=N)c2cc1OC,0,0.5747237,2038 -30347,Clc1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1Cl,0,0.5288308,2704 -30359,Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1cccc(C(F)(F)F)c1,0,0.4837384,3556 -30373,FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1,0,0.4116524,5362 -30376,COc1ccc(Oc2nccc(-c3ccc(F)cc3)c2C#N)cc1,0,0.6388664,1302 -30400,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(OC)cc1,0,0.18236388,17340 -30402,O=C1COc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2N1,0,0.29321074,9921 -30404,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1,0,0.23808527,13236 -30416,CCOC(=O)c1cnc2c(cnn2C)c1NCCC(O)C(F)(F)F,0,0.22575189,14086 -30461,Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(F)cc1,0,0.48521993,3528 -30469,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1Cl,0,0.42570883,4957 -30473,COc1cnc(-c2ccccc2)nc1Oc1ccc(C(C)(C)C)cc1,0,0.5377401,2549 -30474,Nc1c(-c2ccc(F)cc2)cnc2ncnn12,0,0.507574,3098 -30499,N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccccc1,0,0.636228,1325 -30525,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.18982735,16756 -30533,COC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.18043865,17488 -30539,COc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1,0,0.424636,4980 -30541,Nc1c(-c2ccccc2)cnc2ncnn12,0,0.40275994,5609 -30545,O=C(NCc1ccccc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.3080417,9187 -30564,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C=O,0,0.5570543,2292 -30569,Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(F)cc1F,0,0.41119474,5377 -30582,CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.3098426,9112 -30586,Cc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1,0,0.35523006,7179 -30588,C/C(=N\OC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C,0,0.4870008,3489 -30591,CC(=O)NNc1cccc(Cl)n1,0,0.26412413,11579 -30613,COc1ccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,0,0.46173024,4032 -30618,CN(N)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.20632008,15473 -30626,CNC(=O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.39315978,5895 -30627,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1Cl,0,0.44946375,4346 -30642,Clc1ccc(CN=C2Nc3ccccc3CS2)cc1,0,0.44135994,4564 -30643,Clc1ccc(Cc2ccc(Cl)nn2)c(Cl)c1,0,0.28830168,10170 -30646,Cc1ccc(-n2[nH]c(=O)c3cccnc32)cc1,0,0.40687767,5497 -30648,O=c1[nH]n(-c2ccc(Cl)cc2)c2ncccc12,0,0.43246803,4789 -30658,CNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1,0,0.4854241,3522 -30680,O=C(Nc1ccccc1)c1cnc(-c2ccccc2)nc1-c1ccccc1,1,0.45880747,4113 -30691,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.5044936,3152 -30704,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O,0,0.2484152,12565 -30709,Clc1ncnc2scc(-c3ccccc3)c12,0,0.62987924,1388 -30732,COc1ccc(C(=O)N/N=C/C(C)c2ccccc2)cc1OC,0,0.5337733,2619 -30761,CCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccccc1,0,0.2226787,14311 -30769,C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(C)cc1,0,0.25567845,12108 -30788,O=C(COc1ccccc1)N(CCc1ccccc1)c1nc(-c2ccc(F)cc2)cs1,0,0.3855438,6143 -30789,O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1ccncc1,0,0.6057162,1640 -30793,CC(C)C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.06904177,23579 -30795,Cc1ccccc1NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,0,0.34833217,7446 -30802,Cc1ccc(-c2csc(N(Cc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0,0.44790262,4387 -30814,Cc1ccccc1-n1c(Cc2cccs2)n[nH]c1=S,0,0.31303778,8967 -30816,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Br)cc1,0,0.19253094,16554 -30835,Cc1cccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c1,0,0.52663517,2744 -30840,CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1,1,0.84017044,187 -30856,O=c1c2c(n3cnnc3n1-c1ccccc1)-c1ccccc1CC21CCCCC1,0,0.39616835,5815 -30886,CC(C)C1NC(=S)N(Cc2ccccc2)C1=O,0,0.20823668,15314 -30887,CCC(C)n1nnc2c(=O)oc3ccccc3c21,0,0.35578096,7157 -30893,CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1,0,0.17448412,17952 -30907,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccco1,0,0.3257699,8393 -30921,CCN1CCCC1CNC(=O)C(=O)Nc1ccc(OC)cc1,0,0.22174986,14381 -30922,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.8383942,191 -30937,Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C(=O)c1ccccc1,0,0.62893915,1401 -30939,N#Cc1c(NC(=O)COC(=O)c2ccc(F)cc2)sc2c1CCC2,0,0.30806136,9184 -30950,CC(C)(C)NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.2605464,11802 -30955,O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1,0,0.2770279,10788 -30965,CCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1,0,0.2901861,10076 -30983,O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.19652295,16264 -30987,CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1C2c1ccc(Cl)cc1,0,0.5834243,1916 -30990,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)s1,0,0.6310047,1376 -30996,CCCCCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.18418323,17195 -31004,COc1ccccc1NC(=O)Cc1csc(NC(=S)Nc2ccccc2)n1,1,0.46085277,4055 -31038,CCC1=NN(C(=O)C(=O)Nc2ccccc2OC)C(O)(C(F)(F)F)C1,0,0.2327702,13588 -31048,CCN(CC)C(=O)C(=O)N/N=C/c1cccs1,0,0.32749078,8320 -31074,N/C(=N\OC(=O)Cc1ccccc1)c1cccnc1,0,0.2611292,11770 -31075,COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(OC)c1OC,0,0.86240065,143 -31087,Clc1cccc(N=C(c2ccccc2Cl)N2CCOCC2)c1,0,0.33449197,8017 -31094,CCC1=NN(C(=O)Cc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.30585587,9287 -31104,Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.49306044,3386 -31111,Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1,0,0.38154498,6256 -31126,Cc1cc(C)cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.24015416,13100 -31127,Cc1cccc(N=Nc2c(N)n[nH]c2-c2ccc(Cl)cc2)c1,0,0.55966425,2251 -31137,O=C(CCc1ccccc1)NNC(=O)COc1ccccc1,0,0.20619784,15482 -31175,COc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1,0,0.29510665,9826 -31195,CCc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,0,0.21638545,14735 -31208,Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1,0,0.2144588,14849 -31218,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2,0,0.57423604,2047 -31221,Cc1ccc(NC(=O)NNC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2=O)cc1,1,0.5990367,1722 -31237,Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C,0,0.08297929,23272 -31242,Cc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1,0,0.4902693,3440 -31250,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3cccc(Br)c3)nc12,0,0.545538,2446 -31251,Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccccc3Cl)nc12,0,0.49878863,3271 -31272,CCCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1,0,0.5187274,2889 -31274,CCc1nn(C)c(-c2n[nH]c(=S)n2N)c1Cl,0,0.36033565,6995 -31288,CCn1nc(C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1Cl,0,0.5007885,3233 -31292,Cc1ccc(CSc2nnc3c(n2)OC2(Nc4ccccc4-3)C(=O)Nc3ccc(F)cc32)cc1,0,0.6227594,1461 -31297,Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1C,0,0.12194026,21582 -31349,O=c1c2ccccc2ncn1CCCSc1ccccc1,0,0.33175632,8136 -31359,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,0,0.37177062,6602 -31361,Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C,0,0.37359565,6521 -31369,Cc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,0,0.4682259,3865 -31374,CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC,0,0.38278088,6218 -31394,CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1,0,0.30763805,9213 -31396,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1,0,0.25429267,12189 -31413,CCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O,0,0.41679582,5227 -31422,CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.5706016,2095 -31432,NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.17635173,17807 -31470,Cc1ccc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc1,0,0.5689932,2121 -31472,Cc1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1,0,0.3533933,7231 -31481,CCOC(=O)c1cn(-c2ccccc2CO)c2c(F)c(F)c(F)cc2c1=O,0,0.34031045,7786 -31485,Cc1cccc(OCCCSc2nc3ccccc3[nH]2)c1,0,0.24895431,12537 -31488,Clc1ccc(-c2nnc(-c3ccc(Br)cc3)c(N3CCSCC3)n2)cc1,0,0.3476263,7476 -31494,O=C(NC1CCCc2ccccc21)c1ccccc1Br,0,0.29404595,9881 -31496,Cn1cc(Br)c(C(=O)NNC(=O)c2cccc(Br)c2)n1,0,0.29280645,9942 -31512,CCOc1c2ccc(C(=O)N[C@H](C)C3CCCCC3)cc2nn1CCOC,0,0.27277,11049 -31574,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1,0,0.6583822,1112 -31576,Cc1c(/C=N\NC(=O)c2csc3ccccc23)cnn1C,1,0.52352685,2802 -31580,CC(=O)Nc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.46241808,4016 -31602,CCOc1c2ccc(C(=O)NCCc3cccs3)cc2nn1CC,0,0.332,8124 -31609,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,0,0.22228388,14333 -31611,Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2)n1,0,0.514387,2975 -31615,COCCNC(=O)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.2764924,10826 -31632,C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC,0,0.1071595,22347 -31641,CC(C)NC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O,0,0.16377215,18800 -31642,C=CCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.07659703,23427 -31643,C=CCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O,0,0.1497727,19785 -31658,CCOc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.11387921,22024 -31667,COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.44856304,4370 -31670,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1,0,0.358607,7059 -31676,Cc1ccc(NC(=S)NNC(=O)c2cn(C)nc2C)cc1,0,0.33708304,7908 -31683,COCCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O,0,0.091562115,23002 -31686,Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.5542122,2330 -31689,CCCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.085425645,23189 -31697,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.44902915,4355 -31724,COc1ccc(CCNC(=O)C2CC(c3c(Cl)cccc3Cl)=NO2)cc1,0,0.378836,6342 -31725,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.37657267,6421 -31749,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(Br)s1,0,0.5060974,3125 -31755,CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.4581244,4121 -31768,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccccc3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.07322831,23500 -31773,CC1(C(=O)N2CC3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1,0,0.06402803,23646 -31775,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1,0,0.07759295,23401 -31776,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2,0,0.45690662,4147 -31783,O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.45235208,4274 -31785,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1,0,0.3690274,6705 -31787,COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O,0,0.071725965,23532 -31803,C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O,0,0.091865204,22983 -31809,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1,0,0.44531974,4453 -31815,Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2)n1,0,0.39584097,5823 -31817,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.49865276,3273 -31826,CCCCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O,0,0.071865916,23529 -31843,CCCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O,0,0.06958093,23569 -31851,Cc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.09693676,22805 -31884,Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-],0,0.8022013,301 -31890,COc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C,0,0.35205564,7286 -31901,CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1CCOC,0,0.39166737,5943 -31910,COC(=O)/C(=C\c1c[nH]c2ccccc12)NC(C)=O,0,0.17215714,18123 -31916,C=CCC(CC=C)(NC(=O)c1ccccc1C)c1ccccc1,0,0.4369399,4666 -31926,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.23685992,13330 -31929,C=CCOC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1,0,0.39699176,5789 -31950,CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21,0,0.2717047,11110 -31970,COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1,0,0.464468,3965 -31980,Cc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1,0,0.32151124,8573 -31985,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c1,0,0.30442458,9353 -31994,COc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1,0,0.45636395,4162 -31997,Cc1ccc(C(=O)c2c(NC(=O)c3ccccc3C)sc(C)c2C)cc1,0,0.696287,810 -32015,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(Br)cc1,0,0.26869944,11277 -32036,O=C(c1ccco1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.28136018,10544 -32039,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2,0,0.28808203,10183 -32089,COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1,0,0.3866946,6099 -32090,Cc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(C)c1,0,0.5154164,2949 -32115,O=C(NCCc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.44821694,4381 -32119,Clc1ccc2nc(C3CCN(Cc4ccccc4)CC3)[nH]c2c1,0,0.5275408,2727 -32122,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.23256534,13600 -32129,Cc1cc(C)cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1,0,0.29578945,9788 -32137,Cc1cccc(CSc2nc3c(cc2C#N)CN(C)CC3)c1,0,0.5632512,2191 -32144,CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C,0,0.51448166,2970 -32155,CCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1,0,0.41085982,5389 -32188,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2cc(C)cc(C)c2)cc1,0,0.43943533,4607 -32189,COc1ccc(CN(C(=O)c2cccs2)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1,0,0.400232,5687 -32207,CCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1,0,0.48184204,3584 -32208,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccs2)cc1OC,0,0.36103427,6965 -32239,Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1C,0,0.27069432,11174 -32259,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccccc2)CC1,0,0.1351838,20803 -32282,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1,0,0.5720019,2077 -32284,COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1,0,0.6161854,1528 -32289,N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2,0,0.8351251,196 -32296,O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1Br,0,0.78584737,366 -32305,NNC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.5229331,2813 -32309,Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.43886,4622 -32311,O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1,0,0.18379028,17228 -32318,Clc1ccc(-n2nnnc2CN2CCOCC2)cc1,0,0.22790161,13925 -32328,Cc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-],0,0.12925653,21177 -32330,Cc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1,0,0.5798841,1964 -32371,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1,0,0.5638484,2181 -32384,N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2,0,0.30991608,9107 -32398,Cc1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.53056806,2672 -32411,COc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1OC,0,0.32501313,8426 -32421,Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1,0,0.2849106,10346 -32428,CCc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.25652954,12050 -32454,CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1,0,0.50533086,3136 -32473,COc1ccc(C(NC(=O)/C=C\c2ccco2)c2ccc(OC)c(OC)c2)cc1,0,0.80236053,300 -32483,CCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c([N+](=O)[O-])c1,0,0.5424075,2490 -32484,CNC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.3329346,8078 -32509,O=C(Nc1ccccc1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.2916225,10007 -32520,Cc1cc(C)n(CCCO)c(=O)c1C#N,0,0.4527526,4265 -32521,Cc1cc(C)n(CC(C)O)c(=O)c1C#N,0,0.4524231,4271 -32526,Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)c4cccc(C)c4C)sc3nc2c1,0,0.53992194,2524 -32575,N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O,0,0.5333308,2630 -32576,COCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3,0,0.6428173,1253 -32597,CCn1c(N2CCN(C(=S)NCC(C)C)CC2)nc2ccccc21,0,0.28224948,10488 -32611,COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC,0,0.43845403,4636 -32629,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2oc(C(C)(C)C)cc2C)c1,0,0.23192534,13641 -32656,COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1C,0,0.5050175,3142 -32665,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1,0,0.36946067,6685 -32668,Cc1ccc(C)c(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1,0,0.5516125,2366 -32671,COCCN(Cc1cc2cc(C)c(C)cc2nc1Cl)C(=O)Nc1ccccc1,0,0.40555146,5524 -32677,Cc1ccccc1N(C(=O)Cc1ccsc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.24934912,12505 -32687,COc1cccc(C(=O)N/N=C2\SCC(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.2832708,10440 -32704,COc1ccccc1/C=N/NC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.3866586,6103 -32712,CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.39532185,5838 -32722,Cc1ccc(CNC(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)cc1,1,0.12081062,21644 -32732,CC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1,0,0.49644852,3311 -32744,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2,0,0.626867,1422 -32747,CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1,0,0.3828,6217 -32748,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1,1,0.46133786,4044 -32764,CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCCO4)s1,0,0.46333516,3994 -32777,CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSC1=NCCS1,0,0.27418,10957 -32781,CCc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.26145542,11751 -32840,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1ccsc1)c1ccccc1,0,0.17597167,17831 -32845,COc1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1,0,0.36412826,6877 -32853,O=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1,0,0.27853853,10713 -32858,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)c(C)c1,0,0.30083898,9534 -32860,CCOC(=O)c1sc(N/N=C/c2cccc(C)c2)nc1C,0,0.4906871,3429 -32878,CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1,0,0.65729403,1126 -32905,COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)C1,0,0.14783005,19923 -32907,COCC(=O)Nc1cc(C(=O)Nc2ccccc2C)ccc1Cl,0,0.17345636,18035 -32910,Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1,0,0.5182274,2904 -32924,Cc1ccc(NC(=S)NNC(=O)c2ccco2)cc1,0,0.4730937,3766 -32925,Cc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.08391906,23242 -32931,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(Br)cc1,0,0.61934644,1495 -32963,Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1,0,0.4215251,5083 -32981,COc1ccc(N(CC(=O)N/N=C/c2cccc3c2OCCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.50913393,3079 -32993,COc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7017467,772 -33001,Cc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.47521505,3726 -33008,Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1,0,0.55410826,2336 -33010,Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1,0,0.5766625,2003 -33058,Cc1ccc(NC(=S)NNC(=O)c2nn(C)cc2Cl)cc1,0,0.4232211,5026 -33068,C/C(=N/NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccccc1,0,0.3978567,5765 -33085,Cc1cccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1C,0,0.11788736,21815 -33103,O=C(NNc1cccc(Cl)n1)Nc1ccc(Cl)cc1,0,0.3369661,7911 -33105,O=C(CCCOc1ccccc1)NCc1ccco1,0,0.25658318,12043 -33112,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1C)C1CC1)c1nnnn12,0,0.39230618,5919 -33115,COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)C1,0,0.14290662,20293 -33128,CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1,0,0.5144803,2971 -33134,COc1cc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)ccc1O,0,0.78388125,373 -33138,Nc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1N=Nc1ccccc1,0,0.5950748,1776 -33154,O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.19565834,16334 -33160,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.9321597,41 -33165,O=C(COc1ccc(Cl)cc1)Nc1cnn(Cc2c(Cl)cccc2Cl)c1,0,0.33389577,8043 -33169,Cc1ccc(NCC(=O)c2ccccc2)cc1Cl,0,0.27726033,10774 -33174,CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1,0,0.37401396,6509 -33182,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)c(C)c1,0,0.14996521,19769 -33218,Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.32398337,8468 -33219,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.33905286,7850 -33259,CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1,0,0.6776756,932 -33270,CC(=O)N1N=C(c2ccco2)CC1c1cccs1,0,0.3608371,6973 -33273,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OC,0,0.2675626,11352 -33293,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.1688347,18400 -33296,O=C(NCc1cccnc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.23268574,13594 -33297,CCn1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.72062373,656 -33300,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1,0,0.12959997,21157 -33315,C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1,0,0.23432966,13488 -33318,CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2cc(C)c(C)cc21,0,0.2918569,9993 -33327,COc1ccc(CCCc2nnc(SCC(=O)N/N=C\c3ccc(O)c(OC)c3)o2)cc1C,0,0.32357958,8481 -33337,N#CC1=C(N)OC2=C(CC/C2=C\c2ccccc2)C1c1ccccc1,1,0.8674206,134 -33359,CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1,0,0.3257519,8394 -33371,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC,0,0.19322081,16501 -33373,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cc(C)cc2C)cc1,0,0.32125846,8584 -33391,CCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.2121288,15021 -33398,COc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.32907304,8252 -33400,Cc1ccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,0,0.15167552,19660 -33405,Cc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1,0,0.27527946,10885 -33418,Cc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1,0,0.36401403,6883 -33422,Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.43716884,4660 -33444,O=C(Nc1ccc(F)cc1F)c1sccc1SCc1cccc(C(F)(F)F)c1,0,0.41476896,5277 -33445,O=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.22855493,13880 -33452,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.22156644,14390 -33453,CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.17692989,17758 -33460,CSc1nc(=O)n2cccc(C)c2n1,0,0.31405148,8913 -33463,CO/N=C\CC(=O)Nc1ccc(F)cc1,0,0.37361017,6520 -33468,CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1C,0,0.43200415,4802 -33471,Cc1ccc(-c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1,0,0.41881675,5173 -33496,CC(C)n1nnnc1-c1cccc(Cl)c1,0,0.24074087,13047 -33523,O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1,0,0.5452148,2449 -33532,O=C(NCc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1,0,0.47727543,3684 -33552,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)c(Cl)c1,0,0.6217929,1475 -33596,COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1,0,0.27481103,10922 -33597,O=C(Nc1ccc(F)cc1)c1sccc1SCc1cccc(C(F)(F)F)c1,0,0.29826865,9673 -33604,C=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1,0,0.24064596,13054 -33606,COc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.16389641,18792 -33643,CN1OC(COC(=O)c2ccccc2)CC1c1ccccc1,0,0.19650654,16268 -33647,COCCn1ccc(O)c(Cc2ccccc2)c1=O,0,0.32629892,8366 -33649,NC(=S)Nc1cccc2cnccc12,0,0.40822193,5460 -33652,CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O,0,0.18555558,17094 -33653,CCCC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.17038086,18270 -33661,O=C1c2ccccc2C(=O)N1CCc1csc(-c2ccccc2)n1,0,0.34994325,7382 -33667,O=C(NCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1,0,0.2413759,13011 -33670,Cn1c(SCc2ccc(Cl)cc2)nc(C(F)(F)F)cc1=O,0,0.3094206,9131 -33677,COC(=O)C(C)n1nc(C)n(-c2ccc(C)cc2)c1=O,0,0.16983011,18317 -33706,Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2,0,0.53525543,2602 -33707,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1,0,0.2438017,12862 -33713,Cc1cccc(C)c1N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.4679647,3866 -33715,CC(C)NC(=O)c1cccc(C(F)(F)F)c1,0,0.20619151,15483 -33718,CC(Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.3580326,7086 -33726,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccccc1,0,0.16361009,18805 -33729,O=C(Nc1cccc(F)c1)OC(CN1CCCCC1)C(F)(F)F,0,0.13686872,20684 -33739,O=S(=O)(c1ccccc1)N1CCCC1c1nc2ccccc2s1,0,0.41127425,5375 -33740,CSc1ncc(C(=O)O)c(C)n1,0,0.14357683,20245 -33741,CCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.3791168,6332 -33759,COc1cccc(-c2nc(CS(=O)(=O)c3ccccc3)no2)c1,0,0.28689855,10241 -33778,O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.09726275,22787 -33780,Cc1nc(-c2cccnc2)sc1C(N)=O,0,0.22910833,13834 -33801,O=C(CS(=O)c1cccc(Cl)c1)Nc1ccccc1Cl,0,0.29940504,9599 -33821,O=C(CCl)NCc1c(Cl)cccc1-n1cccc1,0,0.67153096,988 -33841,CCC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.17031942,18276 -33851,O=C(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)n2)CC1,0,0.10587353,22397 -33857,CCOC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14925852,19823 -33860,COC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C,0,0.20155206,15848 -33869,O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,0,0.2949643,9831 -33888,C=CCSc1nc2c(sc3nc(C)cc(C)c32)c(=O)[nH]1,0,0.33832666,7866 -33889,CCCSc1nc(=O)n2cc(C)ccc2n1,0,0.3170322,8782 -33892,O=C(c1ccccc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1,0,0.41532713,5264 -33896,CSc1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1,0,0.61843985,1503 -33922,Cc1ccn2c(C(=O)CSc3ccc(Cl)cc3)c(C)nc2c1,0,0.3687073,6714 -33937,CC1CCCCN1Cc1cnc(Cl)s1,0,0.2810741,10562 -33948,Brc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1,0,0.300629,9543 -33951,CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1-c1ccccc1,0,0.50935006,3075 -33956,O=C(c1ccccc1)c1cnc(Nc2ccc(Cl)c(Cl)c2)s1,0,0.6395004,1292 -33976,CN(C)c1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.47702795,3687 -33987,CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C,0,0.5040815,3163 -34015,FC(F)(F)c1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.50629544,3122 -34023,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccccc1,0,0.51903725,2881 -34043,O=C(c1ccc(Cl)cc1)c1cnc(-c2ccc(Cl)cc2)s1,0,0.6967664,805 -34045,N#CCC(=N)N1CCN(c2cccc(Cl)c2)CC1,0,0.21401432,14885 -34056,O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(OC(F)(F)F)cc1,0,0.2993707,9602 -34059,Cc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1,0,0.36380258,6892 -34094,CCOC(=O)n1c(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc21,0,0.32940778,8238 -34096,CCOC(=O)c1noc(C)c1C(=O)Nc1cccc(F)c1,0,0.15052387,19732 -34099,O=C1CC(c2c(F)cccc2Cl)C2=C(COC2=O)N1,0,0.5023941,3199 -34100,C=CCNC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.33136964,8158 -34105,N#CC(C#N)=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.5976852,1740 -34128,Cc1cc(C)c(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.17974778,17542 -34135,OC(CSc1ccccc1Cl)CN1CCN(c2ccccc2F)CC1,0,0.24810873,12587 -34155,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1ccccc1,0,0.4560711,4169 -34157,COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccc(Cl)cc1,0,0.43225506,4796 -34168,Cc1ccc(NC(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1,0,0.33038685,8204 -34170,COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1Cl,0,0.59321123,1791 -34179,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc2n1,0,0.5182431,2902 -34183,CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3c(Cl)cccc3Cl)n2)cc1)c1ccccn1,0,0.3996398,5707 -34224,COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.30604258,9271 -34235,Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1ccc(C(F)(F)F)cc1,0,0.17761779,17697 -34244,C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.25291783,12273 -34259,CC(C)(C)c1cc2cccnc2n1Cc1ccccc1,0,0.3630694,6909 -34281,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1C,0,0.47546533,3718 -34296,COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(OC)c1,0,0.32953247,8235 -34300,O=C(Nc1cccn2ncnc12)c1ccccc1,0,0.29594067,9781 -34305,C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C,0,0.32034498,8621 -34308,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.50961876,3073 -34312,CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,0,0.52295536,2812 -34323,O=C(c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.3415627,7729 -34327,O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1,0,0.22354819,14252 -34333,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1,0,0.53274363,2643 -34347,O=S(=O)(c1ccc(Cl)cc1)c1cnc(-c2cccnc2)nc1-c1ccccc1,0,0.7129549,699 -34350,CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(F)cc2)n1,0,0.38905782,6022 -34353,O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1,0,0.42221287,5062 -34357,C#CCn1c(S(=O)(=O)Cc2ccccc2Cl)nc(-c2ccccc2)c1-c1ccccc1,0,0.6228431,1458 -34390,COc1ccc(C(=O)NCC(C)(C)SCc2c(C)cc(C)cc2C)cc1,0,0.34069,7769 -34394,C=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.35718367,7109 -34398,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1ccc(Cl)cc1,0,0.53501284,2605 -34427,Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)CCC3,1,0.46876636,3852 -34435,COc1ccnc(Nc2cccc(C)c2)c1C#N,0,0.6353118,1332 -34451,CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2,0,0.5499164,2391 -34456,COc1ccnc(Nc2ccc(C)c(C)c2)c1C#N,0,0.6880132,865 -34459,CCOC(=O)C(=CNc1cc(C)nn1C(C)(C)C)C(=O)OCC,0,0.41754496,5204 -34465,Cc1nc2cc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)ccc2s1,0,0.70892423,722 -34472,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccc(Br)cc4)CC3)n2)c1,1,0.33371258,8048 -34476,COc1ccnc(N2CCN(c3ccccc3)CC2)c1C#N,0,0.3261799,8374 -34484,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1c(Cl)cccc1Cl,0,0.66525507,1043 -34495,COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O,0,0.770289,420 -34516,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1,0,0.44463855,4471 -34526,CSc1nnc(C)c(/C=C/Nc2ccc(C)cc2)n1,0,0.6391243,1300 -34536,CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.38890663,6030 -34541,Cn1nc(C(F)(F)F)c2cc(-c3nnc(-c4ccccc4)o3)sc21,0,0.4909602,3423 -34544,Cc1cccc(C)c1NC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O,0,0.49630344,3315 -34546,CN(C)C=NC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5144216,2973 -34551,COCc1cc(Sc2c(Cl)cccc2Cl)nc(-c2ccccc2)n1,0,0.47849026,3661 -34565,O=C(CC(=O)N/N=C/c1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.48130742,3595 -34566,CCNc1nc(Cl)nc(NCc2ccccc2)n1,0,0.3869883,6090 -34572,Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.42741752,4915 -34584,CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1,0,0.45663372,4154 -34616,O=C(N/N=C/c1ccc(Cl)cc1)c1sccc1OCc1ccc(F)cc1,1,0.49739993,3296 -34618,COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O,0,0.13196898,21020 -34632,CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.22525017,14132 -34633,Clc1ccc(OCc2cc(-c3ccccc3)no2)c(Cl)c1,0,0.57628435,2009 -34636,CN(C)C(/C=C/Nc1ccc(F)cc1F)=C(C#N)C#N,0,0.41770872,5200 -34638,CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.3480879,7458 -34640,Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.18983482,16755 -34647,O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O,0,0.47271043,3774 -34658,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(Cl)cc1,0,0.3730839,6541 -34666,NC(=O)NCc1cccc(Cl)c1,0,0.25292403,12272 -34696,Cc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1,1,0.77628696,398 -34697,CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.3663728,6807 -34732,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1,0,0.20942473,15219 -34738,CCc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.2842014,10383 -34747,Cc1cc2cc3c(cc2nc1SCC(=O)Nc1c(C)cccc1C)CCC3,0,0.558712,2266 -34756,Cc1ccc(/C=N/NC(=O)c2sccc2OCc2ccc(F)cc2)cc1,1,0.50375646,3169 -34762,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.3163793,8821 -34773,COC(=O)c1ccc(NC(=O)c2ccc(C)cc2)o1,0,0.20062734,15935 -34775,Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c1,0,0.49233347,3403 -34776,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.61265874,1567 -34788,CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccncc1,0,0.5104642,3056 -34797,COc1ccnc(Oc2ccc(C)cc2)c1C#N,0,0.5731546,2060 -34803,C#CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.3127683,8981 -34806,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1,0,0.5663893,2157 -34827,CN1c2ccccc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O,0,0.39524823,5845 -34857,Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1,0,0.4382421,4639 -34896,Cc1cc([N+](=O)[O-])c(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1,0,0.42013893,5129 -34901,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1,0,0.43655142,4682 -34912,O=C(O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.55776954,2278 -34938,CCOC(=O)CSc1ncc(OC)c(=O)[nH]1,0,0.12021301,21686 -34950,Clc1cccc(Cl)c1CSc1cc2c(nn1)-c1ccccc1CC2,0,0.5582156,2275 -34956,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1,0,0.25544494,12123 -34968,Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.35061616,7354 -34980,COc1ccc(C(CC(=O)Nc2ccc(Cl)cc2F)NC(=O)C(F)(F)F)cc1,0,0.2007174,15921 -35005,CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2742531,10951 -35030,C=CCSc1nc(Oc2ccccc2)c2sccc2n1,0,0.4408301,4574 -35059,Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21,0,0.32922435,8244 -35066,CSc1nc(Oc2ccc(F)cc2F)cc(C(F)(F)F)n1,0,0.3670919,6779 -35069,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1cccc(Cl)c1,0,0.42372644,5011 -35124,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Cl)n1,0,0.44327736,4512 -35131,N#Cc1cc(N)ccc1Sc1ccccc1,0,0.48451763,3540 -35150,Cc1[nH]ccc(=O)c1OCc1ccc(Cl)cc1,0,0.34441864,7615 -35160,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1,0,0.4197399,5141 -35179,Cc1cc(Cl)ccc1Oc1nc(-c2ccccc2)ncc1S(C)(=O)=O,0,0.6115884,1581 -35182,Cc1ccc(S(=O)(=O)NCc2n[nH]c(=S)n2C)cc1,0,0.12648329,21343 -35183,Cn1c(Cl)c(/C=N/OC(=O)c2ccccc2Cl)c2ccccc21,0,0.7482508,530 -35190,Cc1nn(C)c(Cl)c1NC(=O)OCc1ccc(F)cc1,0,0.23384747,13514 -35192,C=CCNC(=S)Nc1ccc2nc(C)c(C)nc2c1,0,0.5600465,2248 -35222,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1cccc(Cl)c1,0,0.44023752,4587 -35225,O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1ccccc1,0,0.24853091,12558 -35227,Cc1c(C#N)c(NC(=O)c2ccccc2)n(Cc2ccccc2)c1C,0,0.6269542,1419 -35251,CNC(=O)c1nn(-c2ccc(C)cc2)ccc1=O,0,0.197211,16197 -35261,Cc1cccc(Oc2ncnc3onc(C)c23)c1,0,0.3553347,7174 -35269,N#CCSc1sc(C#N)c(NC(=O)c2ccccc2)c1-c1ccccc1,0,0.6090128,1604 -35277,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F,0,0.32976776,8223 -35279,O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1,0,0.1786976,17620 -35295,CSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1,0,0.6564793,1134 -35297,O=C1CS/C(=C\[N+](=O)[O-])N1c1ccccc1,0,0.3805353,6295 -35309,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1cccc(Cl)c1,0,0.6418124,1261 -35310,COc1cc(O)oc1C=Nc1ccccc1,0,0.5341687,2614 -35314,COc1cccc(N=Cc2c[nH][nH]c2=O)c1,0,0.40169215,5650 -35315,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(Cl)cc1,0,0.63396084,1349 -35328,NC(=O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.18435803,17182 -35341,CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1,0,0.26911947,11260 -35345,CC(=S)/C=C1\Sc2ccccc2N1C,0,0.6596012,1097 -35397,CN(C)c1cc2c(c(N(C)C)c1)C(=O)c1ccccc1C2=O,0,0.8509974,167 -35430,O=C(Nc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.6319889,1366 -35459,COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)cc([N+](=O)[O-])c1O,0,0.5709186,2090 -35477,Cc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1,0,0.3464902,7528 -35483,O=C(COc1ccc(Cl)cc1)N/N=C/CCc1ccccc1,0,0.53956413,2531 -35484,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,0,0.46124834,4047 -35485,CC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1,0,0.16526009,18682 -35488,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Cl)cc1,0,0.3692651,6693 -35491,COc1ccccc1OCC(=O)NNC(=O)c1cnccn1,0,0.21643552,14732 -35496,Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N,0,0.2529923,12267 -35518,CCN(CC)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1,0,0.8770901,115 -35527,COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1,0,0.30105332,9523 -35544,CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)c1,0,0.5472604,2425 -35546,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.3638147,6891 -35555,O=C(c1ccccc1)C1CN(c2ccccc2)CC1c1ccc(Cl)cc1,0,0.36619827,6811 -35582,O=C(NNc1nc2ccccc2s1)c1ccccc1F,0,0.48130798,3594 -35591,CCCCNC(=O)C(=O)NC(C)CCc1ccccc1,0,0.22619085,14054 -35606,COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc(OC)c1OC,0,0.70536035,744 -35609,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.19933987,16036 -35628,Cc1cccc(NC(=S)c2nc3ccccc3s2)c1,0,0.5982475,1734 -35633,COc1cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)cc(OC)c1O,0,0.64435714,1240 -35645,COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1,0,0.45620468,4163 -35646,O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1,0,0.4130135,5315 -35647,Brc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.5754948,2024 -35666,COc1cccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)c1,0,0.21444127,14852 -35669,Clc1ccc(OCc2cnc(Cl)s2)cc1,0,0.36782312,6748 -35674,CCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.47797433,3675 -35685,CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)cc2)cn1,0,0.2793225,10668 -35691,Cc1ccnc(SCC(=O)n2c3c(c4ccccc42)CC(C)CC3)n1,0,0.38212827,6237 -35692,Cn1cccc1CC(=O)N/N=C\c1cccs1,0,0.5532117,2347 -35695,COc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.4198901,5136 -35707,O=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl,0,0.64957964,1184 -35715,CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O,0,0.3682782,6732 -35728,O=C(Oc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.31248805,8991 -35730,CC(c1ccc(F)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S,0,0.51470923,2967 -35734,Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1C,0,0.27879652,10691 -35777,COc1cc(C)ccc1OCCCOc1ccccc1Cl,0,0.46865124,3856 -35801,CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.63676316,1321 -35814,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCO)c1OC,0,0.24896778,12534 -35817,O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.6452337,1231 -35822,Cc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.2053461,15548 -35825,COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC,0,0.50590456,3127 -35847,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.24675137,12677 -35856,COc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1,0,0.42183843,5073 -35874,Fc1ccc(OCCCCCN2CCCC2)cc1,0,0.21715443,14668 -35891,CCOc1nc(N=C(N)N)nc2c(C)cccc12,0,0.4573492,4136 -35895,Cc1cc(O)c(/C=N/Nc2ccc(Cl)cc2)c(=O)o1,0,0.7563467,483 -35942,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)c1,0,0.33358058,8056 -35948,CNC(=S)NCCc1ccc(OC)c(OC)c1,0,0.38979948,6006 -35949,Cn1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.64695996,1220 -35955,CCCNC(=S)Nc1cccc(Cl)c1C,0,0.5397585,2528 -35959,C/C(=N\NC(=O)c1cccc(Cl)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.24378756,12865 -35962,C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1,0,0.34389496,7631 -35967,S=C(Nc1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.24871954,12551 -35969,CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.27985066,10634 -35977,Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.28518865,10335 -35992,Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C,0,0.21369584,14909 -35994,COc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C,0,0.25987235,11843 -36006,COC(=O)C1(O)CC(CC(C)C)=NN1C(=O)c1ccccc1,0,0.19018275,16730 -36010,O=C(NCCCn1ccnc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.58868814,1851 -36023,COc1cc(C(=O)N2CC(C)OC(C)C2)c([N+](=O)[O-])cc1OC,0,0.24873848,12548 -36035,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.6502662,1178 -36040,CCCCNC(=O)/C=C/c1ccc(OC)c(Br)c1,0,0.23624681,13355 -36046,CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccccc1,0,0.44780627,4390 -36049,O=C(CSCc1ccc(F)cc1)Nc1ccccc1,0,0.1119483,22117 -36063,Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1,0,0.9300646,43 -36068,COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.40218112,5630 -36072,Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)o1,0,0.6156754,1536 -36092,Cc1ccc(S(N)(=O)=O)cc1NC(=O)C1CC2CCC1C2,0,0.17087941,18228 -36094,Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.32083082,8600 -36101,CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1,0,0.460834,4056 -36122,CC(/C=C1\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\c1ccccc1,0,0.35090834,7339 -36142,CCOc1ccc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])cc1,0,0.3355127,7979 -36143,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(Cl)cc1,0,0.4942884,3360 -36163,C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.24053721,13067 -36180,Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-],0,0.3117844,9015 -36185,Cc1ccc(/C(N)=N/OC(=O)c2ccc(F)cc2)cc1,0,0.25168404,12361 -36191,COC(=O)c1cc(Cl)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.70384467,756 -36202,Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(Cl)cc1,0,0.49429086,3359 -36203,O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1,0,0.49549162,3335 -36233,COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)ccc1O,0,0.69389266,824 -36236,CC1(C)CC(=O)C=C(NCc2ccc(Cl)c(Cl)c2)C1,0,0.3368217,7920 -36269,O=C(CO)N/N=C/c1ccccc1F,0,0.37778124,6378 -36274,COc1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1,0,0.18477365,17150 -36277,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.29489866,9834 -36283,COc1ccc(/C=C/C(=O)NC(C)C)cc1Br,0,0.4367839,4674 -36293,C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccnc1,0,0.5033583,3177 -36300,Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1,0,0.75998753,455 -36313,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)cc1,0,0.62948614,1394 -36322,CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-],0,0.56883085,2122 -36337,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(c2ccccc2)CC1,0,0.29729304,9714 -36339,O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccco1,0,0.48814818,3472 -36347,CC1CC(=O)NN=C1c1ccc(N(C)C)c([N+](=O)[O-])c1,0,0.38989386,6001 -36349,O=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2,0,0.5611737,2235 -36353,COc1ccc(OC)c(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.63037866,1385 -36355,Cc1ccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1,0,0.34710136,7497 -36375,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1,0,0.74755514,532 -36381,Cc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-],0,0.6285065,1405 -36384,O=C(NC(=S)Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.67583865,956 -36388,CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(OC)cc3)c2c1N,1,0.81048197,276 -36407,O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1,0,0.65651226,1133 -36410,COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1,0,0.34987468,7384 -36415,COC(=O)/C=C1/N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(C)c(C)c2)C1=O,0,0.41405898,5289 -36437,Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.28192148,10513 -36441,O=C(NCCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccccc1,0,0.25438944,12183 -36445,Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)cc1,1,0.7486376,526 -36478,CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(O)c2)c1,0,0.2698604,11220 -36483,COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.3387988,7854 -36492,O=[N+]([O-])c1ccccc1OCCCCN1CCCCC1,0,0.2993684,9603 -36515,C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.5806985,1955 -36520,CCOc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1,0,0.5244735,2780 -36524,Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1,0,0.39902878,5719 -36541,CCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.28614622,10276 -36584,Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-n2nc3ccccc3n2)c1,0,0.74175775,556 -36587,O=C(OCc1ccccc1F)c1ccc2c(c1)-c1ccccc1C2=O,0,0.45847255,4117 -36602,COc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O,0,0.34364027,7636 -36608,Cc1ccc(C)c(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1,0,0.6351036,1337 -36617,S=c1[nH]nc(CCc2ccccc2)n1Cc1ccccc1,0,0.25293395,12271 -36618,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(F)cc1,0,0.44019502,4589 -36624,COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.5151334,2958 -36627,CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.60262585,1672 -36639,COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C,0,0.65904355,1104 -36659,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc(C)c1C,0,0.33004597,8218 -36671,Cc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c1,0,0.17560723,17859 -36700,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C,0,0.2811073,10560 -36713,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,0,0.4457191,4445 -36714,COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-],0,0.46913135,3844 -36722,CC(C)Oc1ccc(CNC(=O)CC(c2ccccc2)c2cc(Cl)ccc2O)cc1,0,0.51040566,3059 -36740,O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1Cl,0,0.37182862,6599 -36751,Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)o1,0,0.5199708,2862 -36754,CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1,0,0.46005198,4072 -36786,CCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.2611938,11767 -36787,Cc1c(Cc2ccccc2)sc(NC(=O)Cc2ccccc2)c1C(N)=O,0,0.49988344,3248 -36809,CCN(CC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.28549516,10310 -36814,CCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12,0,0.22502176,14146 -36822,CCCc1cc(=O)oc2c(C)c(OS(C)(=O)=O)ccc12,0,0.227463,13957 -36833,COc1ccc(NC(=S)NCCSc2ccc(C)cc2)c(OC)c1,0,0.25971255,11855 -36868,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(F)cc2)cc1,1,0.18691452,16986 -36914,COC(=O)c1sccc1NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12,0,0.711919,706 -36954,CC(=O)NC(NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl,0,0.5001527,3244 -36959,CC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1,0,0.22085363,14432 -36976,CN(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)C1CCCCC1,0,0.38728082,6074 -36985,Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1,0,0.25881433,11908 -36999,Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1,0,0.4999203,3246 -37009,Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1,0,0.23394795,13511 -37029,C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C,0,0.10114538,22619 -37036,Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.53303045,2637 -37038,CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1,0,0.16091102,19016 -37041,COc1cc(NC(=S)NC(C)=O)ccc1NC(=O)C(C)C,0,0.16641018,18588 -37073,O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1Cl,0,0.2534785,12238 -37082,CCc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1,0,0.20249462,15774 -37092,CCCc1sc(N)nc1-c1ccc(C)cc1,0,0.31659606,8806 -37102,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc21,0,0.19922334,16044 -37108,CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1,0,0.22712953,13986 -37122,CCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.39888117,5725 -37161,O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2,0,0.7641701,440 -37173,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1,0,0.38153747,6259 -37191,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1,0,0.18124472,17430 -37219,CC(C)(C)c1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.12110668,21619 -37241,Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc12,0,0.556921,2293 -37244,CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.21905544,14546 -37246,CCN(C(=S)Nc1ccccc1F)C1CCCCC1,0,0.3555727,7164 -37249,Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F,0,0.19974898,16008 -37263,COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)C,0,0.21129484,15081 -37266,Cc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1,0,0.15520483,19427 -37291,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1,0,0.38073283,6283 -37295,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1cccc(C)c1C,0,0.35451928,7203 -37298,CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1,0,0.3722962,6572 -37307,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C2CCCCC2)cc1,0,0.29291597,9936 -37313,COCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16302958,18854 -37319,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(Br)cc1,0,0.49064577,3430 -37325,O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.46260774,4012 -37337,CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1,0,0.22390448,14224 -37362,O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1,0,0.5595027,2252 -37401,CC1=CC(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(Cl)cc1,0,0.46338707,3992 -37402,CCc1ccc(/C(C)=N/Nc2cc(Cl)nc(C)n2)cc1,0,0.59950525,1712 -37405,O=[N+]([O-])c1ccccc1/C=N/Nc1nccnc1Cl,0,0.55349827,2343 -37408,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1Cl,0,0.18008913,17518 -37411,C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc([N+](=O)[O-])c1,0,0.5614232,2227 -37431,Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)Nc2cccc(Cl)c2C)n1,0,0.4954853,3336 -37451,CCCNC(=S)Nc1ccc(Br)cc1,0,0.5253671,2767 -37458,COc1ccccc1C/C(N)=N/OC(=O)c1cccc([N+](=O)[O-])c1,0,0.26173404,11729 -37476,S=C(Nc1cccc(Cl)c1)Nc1ccccc1Oc1ccccc1,0,0.5413679,2504 -37483,COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1,0,0.34642735,7532 -37485,O=c1cc(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1,0,0.36224857,6934 -37492,COc1cc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc(OC)c1OC,1,0.833898,198 -37501,Cn1ncc(Cl)c(Oc2ccccc2)c1=O,0,0.2555588,12115 -37502,Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.54364586,2472 -37505,COC(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.39084277,5974 -37516,Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCC(C)CC3)c(C)cc2C)cc1,0,0.25723428,12004 -37527,O=C1CNC(=O)/C1=C/c1ccc(O)cc1,0,0.48269933,3570 -37537,Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-],0,0.38267964,6223 -37549,COc1ccccc1Oc1cc(F)nc(N)n1,0,0.25975174,11851 -37551,COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC)c(OC)c2)ccc1O,0,0.70135635,776 -37558,COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1,0,0.5546366,2319 -37600,Cc1ccc2oc(-c3cccc(NC(=O)Cc4cccs4)c3)nc2c1,0,0.536529,2573 -37613,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1,0,0.23170277,13657 -37614,O=[N+]([O-])c1ccc(N2CCN(C(=S)NC3CCCCC3)CC2)cc1,0,0.3032567,9420 -37618,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl,0,0.27926084,10672 -37632,Cc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccc(C)c(C)c3)n2)cc1,0,0.56130105,2232 -37634,COc1ccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)cc1,0,0.26187283,11713 -37646,OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1,0,0.3293966,8239 -37659,Fc1ccc(N2N=C(c3cccs3)CC2c2ccco2)c(F)c1,1,0.79310936,342 -37662,CCCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.4394516,4606 -37710,COc1cc(/C=N/NC(=O)CCc2ccccc2)ccc1O,0,0.41907683,5161 -37720,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCc1ccccc1,0,0.12153746,21605 -37727,Cc1occc1C(=O)N/N=C/c1cccs1,0,0.5233465,2806 -37732,CC1CCCCN1C(=O)/C(=C\c1ccccc1)c1ccccc1,0,0.48534057,3525 -37751,CN=C(Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O,0,0.20559661,15535 -37765,N/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.36246786,6921 -37770,CC(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.23739961,13287 -37788,O=C(NNC(=O)c1ccc2ccccc2c1O)c1ccccc1Cl,0,0.57213014,2075 -37798,Cc1cccc(/C(N)=N/OC(=O)Cc2cccs2)c1,0,0.21791345,14621 -37824,CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1,0,0.21108119,15102 -37829,O=C(CSCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,0,0.1576471,19238 -37844,COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,0,0.4763416,3702 -37849,O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.19332188,16497 -37850,CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cccs1,0,0.4795918,3638 -37873,O=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1,0,0.2544773,12180 -37886,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C)c1C,0,0.39307326,5896 -37928,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.4253482,4966 -37936,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.41974252,5140 -37939,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.43388027,4749 -37950,CC(C)COC(=O)Nc1nnc(SCCOc2ccccc2)s1,0,0.22633532,14047 -37956,C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.43893594,4620 -37963,CCOc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.26652727,11419 -37972,CCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1,0,0.6773632,940 -37980,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.38863885,6036 -37981,Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c(C)cc1Br,0,0.20757966,15369 -37983,CC(=O)Nc1cc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)ccc1C,0,0.4146068,5279 -37992,CN(C)CCNC(=S)Nc1cccc(Cl)c1,0,0.5066576,3114 -37999,Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.31663865,8802 -38010,CCOC(=O)c1cnc2ccccc2c1NCCc1ccc(OC)c(OC)c1,0,0.50709045,3106 -38011,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,0,0.27922204,10677 -38017,COC(=O)CN(C(=S)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.16287951,18872 -38018,COc1ccc(C(=O)c2ccccc2)cc1Br,0,0.38244247,6229 -38053,COc1ccc(CCN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.40247184,5616 -38073,CCc1ccc(OCCNC(=O)c2cc(SC)ccc2Cl)cc1,0,0.4639757,3976 -38093,O=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.30422583,9366 -38099,CC1=C/C(=N\OC(=O)/C=C/c2ccccc2)C(C)=CC1=O,0,0.750879,517 -38102,CCc1ccc(-c2c(C)sc(NC(C)=O)c2C(N)=O)cc1,0,0.46880186,3850 -38106,CC1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.13882484,20548 -38134,CCOc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC,0,0.3580648,7084 -38147,CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1,0,0.29163387,10005 -38159,CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1,0,0.23614529,13361 -38165,CC(/C=N/n1c(-c2cccnc2)n[nH]c1=S)=C\c1ccccc1,0,0.2769331,10795 -38168,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Br)cc1,0,0.26119462,11766 -38172,C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.3266528,8352 -38174,Cc1ccc(/C(N)=N/OC(=O)c2cccc(F)c2)cc1,0,0.25815246,11958 -38179,O=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.13215525,21001 -38187,CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12,0,0.49891862,3268 -38237,Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1,0,0.4049254,5541 -38240,COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.3960583,5818 -38249,CC(C)C(=O)NC(c1ccco1)c1c(O)ccc2ccccc12,0,0.37089834,6628 -38259,Cc1cc2c(cc1O)CCC/C2=N\NC(=O)c1cccc(F)c1,0,0.6779459,928 -38262,O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.15754166,19247 -38268,COc1ccc(CC(=O)Nc2ccc(C(=O)NCC(C)C)cc2)cc1,0,0.26692837,11390 -38281,O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.43355772,4762 -38285,O=C(/C=C/c1ccc(F)cc1)NCCC1=CCCCC1,0,0.18243319,17328 -38298,COC(=O)c1ccccc1NC(=S)NC(=O)COc1ccccc1Cl,0,0.303913,9387 -38367,CCCCCC(=O)NNC(=O)c1ccc(-c2ccccc2)cc1,0,0.26148465,11748 -38377,COc1cc(C(=O)NCCOc2cccc(C)c2)c(Br)c(OC)c1OC,0,0.56648076,2154 -38410,CCOC(=O)COc1cc(OCC(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.19539283,16358 -38415,CC(C)C(=O)NC(=S)Nc1ccccn1,0,0.31410375,8910 -38442,CCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.4438509,4491 -38449,Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.16180648,18949 -38459,CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1,0,0.6776432,933 -38469,O=[N+]([O-])c1ccccc1OCCCN1CCOCC1,0,0.31330168,8952 -38471,COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.4536101,4241 -38483,O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.09026719,23042 -38486,COc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.29864672,9653 -38493,O=C(CCCNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.14925706,19824 -38495,Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1,0,0.8041161,293 -38519,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CCSC)C(=O)O)cc1,0,0.15616351,19350 -38567,CCn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.3328456,8082 -38573,CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.49932933,3257 -38621,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccs1,0,0.40805474,5466 -38631,O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.6547976,1148 -38632,Cc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)o1,0,0.26962766,11230 -38639,Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1,0,0.6855058,880 -38643,COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC2,0,0.34073162,7765 -38649,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccccc2)c1,0,0.2588766,11904 -38671,CCN(CC)C(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC,0,0.3056141,9301 -38674,CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2,0,0.5347148,2610 -38686,COc1cc(OC)c(NC(=S)Nc2cccc(C(C)=O)c2)cc1Cl,0,0.42134753,5093 -38695,CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.63756496,1312 -38704,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.28920087,10129 -38708,COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1,0,0.5725031,2069 -38719,CCCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.32705924,8342 -38726,COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1,0,0.2149954,14819 -38743,O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.20010757,15974 -38756,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.41936767,5153 -38759,CSc1ccc(Cl)c(C(=O)NCCOc2cc(C(C)C)ccc2C)c1,0,0.47854462,3659 -38763,O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2,0,0.5951357,1774 -38779,Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.119740754,21711 -38782,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1C,0,0.4569339,4146 -38803,S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1,0,0.3655829,6831 -38815,COc1cc(C)ccc1OCCCOc1cc(C)ccc1Cl,0,0.4733473,3761 -38821,COc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl,0,0.45974922,4083 -38831,O=C(Nc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.32152864,8569 -38835,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccncc1,0,0.32815316,8291 -38839,COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1OC,0,0.70416135,754 -38858,CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)C1,0,0.38653246,6107 -38864,N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1,0,0.62045586,1485 -38873,CCN(CC)C(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.21261124,14986 -38884,O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1,0,0.5405476,2517 -38886,CCCCC1(C)OC(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)O1,0,0.6151489,1543 -38911,Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C,0,0.15795474,19215 -38912,Cc1cccc(NC(=S)NCc2ccccn2)c1,0,0.3664448,6804 -38927,O=C(Nc1ccccc1)/C(=C/c1ccccc1)c1ccccc1,0,0.625454,1433 -38932,C=CCc1ccc(OCCOCCOc2ccccc2[N+](=O)[O-])c(OC)c1,0,0.35057268,7357 -38965,CCCCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.4971889,3301 -39000,CC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.2678933,11333 -39015,CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl,0,0.6834797,889 -39037,CCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC,0,0.26691505,11391 -39039,Cc1ccccc1OCC(=O)O/N=C(\N)Cc1cccs1,0,0.1672342,18533 -39044,CC(=O)Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.4045909,5553 -39051,Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.337476,7901 -39055,Cc1nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Sc1ccccc1,0,0.35597685,7149 -39073,O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Br)cc1,0,0.4757009,3713 -39104,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2)c1C,0,0.32378474,8474 -39128,Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.6905339,842 -39138,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nnc2ccccc21,0,0.49240965,3400 -39159,COc1ccc(CCC(C)Nc2cccc(C)c2)cc1,0,0.32762492,8315 -39184,CCN(CC)c1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1,0,0.7358614,579 -39190,O=C(CCCC(=O)OCC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.17091349,18225 -39201,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C,0,0.31920433,8673 -39213,Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1,0,0.6223208,1468 -39251,CCP(=O)(CC)C(C)(C)CP(=O)(c1ccccc1)c1ccccc1,0,0.23121715,13699 -39254,S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1,0,0.53803325,2545 -39265,Cc1ccnc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)c1,0,0.24624784,12716 -39269,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccccc2)c1,0,0.717734,675 -39277,CC(C)(C)CC(=O)NC(=S)N1CCCCCC1,0,0.28645286,10257 -39312,O=C(/C=C\c1ccco1)Nc1nc(-c2ccccc2)cs1,0,0.7280329,616 -39315,CC(=O)c1ccc(Sc2ccc(C(C)=O)cc2)cc1,0,0.34065235,7771 -39342,CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.20047139,15946 -39357,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3cc(F)ccc3n(C)c2n1,0,0.4865547,3501 -39367,Clc1cccc(N=C(c2ccccc2)N2CCOCC2)c1,0,0.18877895,16838 -39369,COc1ccccc1Nc1nc2nonc2nc1N1CCC(C)CC1,0,0.3761282,6439 -39427,COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.20143235,15860 -39441,CCCCC(CC(C)O)c1n[nH]c(=S)n1-c1ccccc1,0,0.19271183,16542 -39457,CC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1,0,0.24062638,13058 -39459,COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)N2CCOCC2)cc1OC,0,0.13951427,20509 -39461,CC1CCCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1,0,0.17097312,18223 -39471,CC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.23582838,13381 -39515,CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Cl)cc1,0,0.3981869,5749 -39523,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1,0,0.47473815,3737 -39527,C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1,1,0.4092071,5432 -39554,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C(C(=O)O)C(=O)O,0,0.26240817,11690 -39561,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1,0,0.13222936,20996 -39582,O=S(=O)(NCCSc1ccccn1)c1ccc(Cl)cc1,0,0.25650194,12054 -39598,CC(C)(C)NC(=S)NCc1ccco1,0,0.29744112,9704 -39599,COC(=O)c1cc(Cl)c(NC(=O)c2ccc(F)cc2)cc1OC,0,0.37288475,6550 -39605,Cc1ccccc1NC(=O)/C(C#N)=C\c1ccsc1,0,0.5439951,2465 -39617,CC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1,0,0.1278816,21262 -39646,Cc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1,1,0.42693925,4927 -39652,CCCC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.17365919,18022 -39656,COc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.19647147,16269 -39659,Cc1ccc(Cl)cc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C,0,0.2564351,12062 -39661,COc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.3308877,8183 -39677,CC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.38365406,6194 -39682,CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.6975424,801 -39709,CC(/C=C1\SC(=O)N(CC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1,0,0.4105628,5395 -39736,CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.6179377,1513 -39738,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1,0,0.46301344,4003 -39763,COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1Cl,0,0.3216621,8565 -39789,O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.29413316,9874 -39830,Cc1cccc(N/C=C/C(=O)c2cccs2)c1C,0,0.42962703,4852 -39853,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(O)c1,0,0.17638078,17804 -39856,O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1,0,0.29033569,10074 -39872,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NC1CCCCC1,0,0.42540875,4964 -39890,Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1,0,0.4948527,3347 -39899,CCCCn1c(-c2cccnc2)n[nH]c1=S,0,0.09515014,22870 -39900,Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1,0,0.6290258,1400 -39936,Cc1cccc(OP(=O)(Nc2cccnc2)Oc2cccc(C)c2)c1,0,0.5259598,2759 -39966,CCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.29256207,9958 -40028,CCC(C)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.27104586,11156 -40033,O=C(O)/C=C/C(=O)NCc1ccccc1,0,0.14208674,20348 -40046,Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.44482958,4465 -40048,COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.4017255,5647 -40056,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.29512313,9823 -40067,O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.4016196,5653 -40070,Cc1ccc(NN2C(=O)C=CC2=O)cc1,0,0.71844023,670 -40072,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(OC)cc2)cc1,0,0.17305692,18065 -40079,CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1C,0,0.6534476,1155 -40080,Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1,0,0.758241,465 -40107,COc1cc(/C=C(\NC(C)=O)C(=O)NC(C)(C)CC(C)(C)C)ccc1OC(C)=O,0,0.1195151,21727 -40110,Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1,0,0.4390945,4615 -40111,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.35423848,7210 -40129,CCN(CC)c1ccc(/C=N\NC(N)=O)cc1,0,0.70460206,750 -40163,COC(=O)c1ccc(NN=Nc2ccc(C)cc2)cc1,0,0.23900424,13178 -40193,Cc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1,0,0.47582915,3709 -40199,C/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.39667708,5802 -40210,Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1,0,0.47370452,3757 -40227,Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1,0,0.34517476,7582 -40233,CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N,0,0.6476181,1209 -40235,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1,1,0.90668523,72 -40236,C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1cccnc1,0,0.7159232,683 -40237,Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6296362,1390 -40238,Clc1cccc(CN2CCCCCCC2)c1Cl,0,0.285513,10308 -40244,CC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C,0,0.19207834,16590 -40251,c1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.6102163,1595 -40258,O=C(NNC(=O)C1CC2CCC1C2)c1ccccc1,0,0.17413957,17983 -40260,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.24481553,12799 -40271,Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1,1,0.75566965,489 -40326,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1,0,0.31354514,8938 -40340,Cc1ccccc1NC(=S)N1CCOCC1,0,0.118064776,21801 -40360,COc1cccc(OC)c1OCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.6600862,1092 -40379,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(N)=S)cc1,0,0.18158734,17404 -40383,Cc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1,0,0.6596266,1096 -40388,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.6108124,1588 -40393,Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1,0,0.7088274,723 -40394,CCOC(=O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)OCC,1,0.5618314,2220 -40434,O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1,0,0.39033052,5991 -40447,COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br,0,0.6223536,1467 -40452,CC(/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O)=C\c1ccccc1,0,0.61081874,1587 -40464,Cc1c(C(=O)NCCSc2ccc(Cl)cc2)cccc1[N+](=O)[O-],0,0.32065555,8607 -40469,COc1cc(C)ccc1OCCCOc1c(Cl)cccc1Cl,0,0.6561846,1137 -40470,COc1ccc(CNC(=O)c2ccc(SC)cc2OC)cc1,0,0.30674893,9253 -40479,O=C(Cc1ccccc1)NCc1ccc(F)cc1,0,0.35704568,7114 -40483,CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2C)cc1[N+](=O)[O-],0,0.65594834,1139 -40485,Cc1ccc(/C=C/C(=O)NCc2ccncc2)cc1,0,0.22446416,14191 -40500,CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccccc1Br,0,0.4162661,5239 -40515,CC1CN(C(=O)C(Sc2ccccc2)c2ccccc2)CC(C)O1,0,0.26793998,11327 -40535,CCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1C,0,0.4437411,4495 -40540,COc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(OC)cc1Cl,0,0.65337354,1156 -40551,O=C(Nc1ccccc1)Nc1ccc(Br)cc1F,0,0.28998733,10085 -40570,CC(=O)c1nc(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)sc1C,0,0.16337284,18825 -40605,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.23088957,13726 -40608,Cc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.17289324,18076 -40613,CC1(C)CC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc2C1,0,0.31395388,8919 -40626,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,1,0.31709814,8779 -40627,CCCCC(=O)Nc1ccc2c3c(cccc13)CC2,0,0.38022977,6306 -40631,Cc1ccc(C)c(-n2c(Cc3cccs3)n[nH]c2=S)c1,0,0.35078788,7346 -40656,CCOC(=O)CN1C(=O)CN(c2ccc(C)cc2)C1=O,0,0.10649549,22374 -40664,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3ccc(F)cc3)S2)cc1,0,0.29624626,9768 -40669,COc1cccc(NC(=O)CC(c2ccc(OC(C)C)cc2)c2ccccc2OC)c1,0,0.47384003,3756 -40670,Cc1ccccc1NC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C,0,0.35899967,7043 -40684,Cc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1C,0,0.1752272,17896 -40688,c1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.3442002,7620 -40697,Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.1527567,19581 -40709,Cc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1,0,0.28122246,10554 -40713,CCc1cccc(CC)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.2389019,13184 -40720,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1,0,0.30240765,9462 -40723,CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(C)cc1,0,0.67500705,962 -40749,COc1ccccc1NC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.5198012,2867 -40788,CC(C)CC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.13392684,20888 -40789,O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1nc2ccccc2[nH]1,1,0.42837045,4888 -40795,CN=C1S/C(=C\c2ccc(N3CCOCC3)cc2C)C(=O)N1C,0,0.737481,574 -40801,CC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.47656915,3696 -40806,CC(CC1CC(C)(C)OC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.12348237,21506 -40876,CN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,0,0.21168202,15044 -40887,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.33407396,8037 -40906,C=CCN(CC=C)C(=S)NCCc1ccc(OC)c(OC)c1,0,0.44619423,4436 -40907,CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2,0,0.49820587,3280 -40928,Fc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.34691957,7505 -40973,COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.31718886,8773 -40976,Cc1cc(Br)ccc1NC(=O)c1ccccc1-c1ccccc1,0,0.54897034,2406 -40997,COc1ccc(C(C)NC(=S)NC2CCCC2)cc1OC,0,0.22332287,14271 -40999,CCOc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.36611804,6812 -41007,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,0,0.5605416,2239 -41011,COCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.21644858,14729 -41030,N/C(=N\OC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.20590487,15513 -41047,CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C,0,0.25278562,12287 -41052,Fc1ccccc1OCCCCCN1CCCC1,0,0.26094866,11784 -41059,CC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.31815845,8722 -41070,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(Cl)c(Cl)c2)cc1,0,0.3792986,6328 -41076,COc1ccc(C(NC(C)=O)c2c(O)ccc3ccccc23)cc1OC,0,0.67533463,958 -41083,CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.2523264,12312 -41105,COc1ccc(CNC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.29894805,9625 -41112,NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1,0,0.47604275,3707 -41127,COc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1,0,0.37508333,6482 -41135,COc1ccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.2069088,15427 -41165,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccccc1,0,0.3351534,7998 -41171,Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1,0,0.29940146,9600 -41177,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.2621605,11699 -41180,O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccc(Cl)cc2)n1,0,0.60260224,1673 -41186,COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c(OC)c1,0,0.4009067,5672 -41190,Cc1ccc(NC(=O)c2cccc(NC(=O)/C=C/c3ccco3)c2)cc1C,0,0.5831409,1921 -41228,Cc1cccc(NC(=O)CC2c3ccccc3Oc3ccccc32)c1,0,0.5238413,2794 -41240,Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1,0,0.4352277,4710 -41257,CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.3471542,7494 -41265,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl,0,0.37542322,6471 -41266,CC(C)C(NC(=O)Cc1ccccc1[N+](=O)[O-])C(C)C,0,0.23782362,13255 -41294,O=C(NCCCc1ccccc1)Nc1ccccc1,0,0.27280936,11045 -41297,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1c(Cl)cccc1Cl,0,0.30766997,9210 -41299,CNC(=S)N1CCN(c2ccccn2)CC1,0,0.34020373,7791 -41307,CN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1,0,0.28093663,10575 -41324,NC(=O)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.43946195,4605 -41327,O=C(CSCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1ccccc1,0,0.17088202,18227 -41337,CC(=O)N(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.43611866,4688 -41340,COc1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.6735048,969 -41354,CCC(C)c1ccc(NC(=S)Nc2ccc(OC)cc2C)cc1,0,0.299978,9569 -41365,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.16689536,18560 -41373,O=C(Nc1ccccc1Cl)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.5292942,2693 -41382,COc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1,0,0.5387468,2540 -41402,Cc1ccc(N2C(=O)NC(=O)C(CCc3ccccn3)(Cc3cccc(Cl)c3Cl)C2=O)cc1,0,0.44217825,4546 -41415,O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1,0,0.32756767,8317 -41428,O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2ccccc2)CC1,0,0.27022478,11203 -41469,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3)n2)cc1,0,0.4261967,4945 -41470,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.2404461,13077 -41477,CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nc(C)cc(C)n1,0,0.68592674,878 -41503,Cc1ccc2cc3c(N)c(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)sc3nc2c1,0,0.6063448,1637 -41505,CC1CCN(C(=O)CCCC(=O)O)CC1,0,0.14982438,19781 -41523,CNCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.34944996,7402 -41527,CCCCc1c(C)nc2ccccc2c1SCCC#N,0,0.46166164,4037 -41529,N/C(=N\OC(=O)Cc1cccs1)c1ccc(Br)cc1,0,0.27070448,11172 -41532,Cc1ccc(C(=O)Oc2oc(-c3ccccc3)nc2C=Nc2ccc(N(C)C)cc2)cc1,0,0.6321213,1364 -41542,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1,0,0.45146713,4296 -41548,Cc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1,0,0.28806326,10187 -41555,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.3506107,7355 -41560,Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)c1,0,0.56207174,2214 -41561,CCNC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1,0,0.28555182,10305 -41577,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.24059553,13060 -41579,O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Cl)cc1,0,0.4215796,5082 -41585,CCCCC(O)(CCCC)C(=O)NN(C(=O)OC)c1ccccc1,0,0.20301384,15726 -41602,Cc1cccc2c1=NC(=O)/C(=C/c1c(O)[nH]c(=O)[nH]c1=O)C=2,0,0.5447616,2455 -41626,CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.2983216,9670 -41634,O=[N+]([O-])c1ccc(N2CCNCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.25512898,12134 -41643,CCc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1,0,0.57849526,1980 -41656,Cc1cccc(C2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)c1,0,0.8706728,127 -41662,Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1,0,0.22217141,14342 -41681,NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1,0,0.47734565,3682 -41691,Cc1ccc2c(c1)N(N=O)CCC2,0,0.4158346,5253 -41693,Cc1cccc2c1N(N=O)CCC2,0,0.26593214,11459 -41703,CN1C(=S)SC(N2OC3C(=O)N(c4ccccc4)C(=O)C3C2c2ccc(Cl)cc2)C1(C)C,0,0.3459142,7556 -41709,COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1,1,0.46872583,3854 -41719,COc1ccc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1,0,0.82244015,237 -41753,CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.44383398,4493 -41756,COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.6295159,1393 -41771,Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.31181672,9014 -41778,COc1ccccc1N(CC(O)Cn1c(C)nc2ccccc21)S(=O)(=O)c1ccccc1,0,0.5051201,3141 -41787,COC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.26737344,11360 -41791,COc1cc(/C=C/c2noc(-c3ccccc3O)n2)cc(OC)c1OC,0,0.573644,2056 -41794,COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24788307,12606 -41799,O=C(O)/C=C\C(=O)N1CCc2ccccc21,0,0.2297666,13796 -41808,Nc1nc(NCC2CCCO2)nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.3776967,6382 -41816,N#C/C(=N\Nc1ccccc1)C(=N)N1CCOCC1,0,0.23789868,13247 -41830,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccccc1F,0,0.72992307,611 -41833,CCN1CN(Cc2ccco2)CNC1=S,0,0.34207726,7710 -41835,O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1cccnc1,0,0.40066057,5676 -41850,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)cc3)ccc21,0,0.643897,1243 -41859,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccccc2C)cc1,0,0.56258476,2204 -41894,CN(C)c1ccc(/C=N/N=C/c2ccccc2O)cc1,0,0.7253317,628 -41901,Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1,0,0.32631743,8363 -41925,COc1ccc(C(=O)NNC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1,0,0.19296907,16522 -41935,O=C(Nc1nccs1)c1ccccc1[N+](=O)[O-],0,0.31652555,8809 -41955,COCc1c(C#N)c(NCCc2ccc(F)cc2)nc(C)c1[N+](=O)[O-],0,0.66942215,1006 -41968,Cc1ccc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])cc1C,0,0.20933585,15229 -41989,Cc1ccsc1/C=N/NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.4911088,3422 -41991,Nc1nc(/C=C/c2ccc(F)cc2)nc(-c2ccccc2O)n1,0,0.7623489,445 -42000,N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2,0,0.8039018,295 -42024,COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC,0,0.49383318,3368 -42028,Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccc2)cc1,0,0.29891202,9628 -42030,Cc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21,0,0.66412514,1056 -42050,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1,0,0.45902863,4105 -42054,O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1cccnc1,0,0.6068735,1629 -42059,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccco1,0,0.46119988,4048 -42060,N=C1S/C(=C\c2ccccc2F)C(=O)N1c1ccc(F)cc1,0,0.72608256,624 -42063,COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)ccc1O,0,0.7724092,410 -42066,O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.45669463,4151 -42068,COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.4614711,4041 -42077,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Cl)C2=O)c1,0,0.3418953,7717 -42096,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.47029358,3817 -42097,Cc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1,0,0.37326992,6533 -42099,Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1,0,0.31964266,8656 -42140,Cc1ccc(NCC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.26318032,11643 -42148,COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1,0,0.68996674,845 -42150,Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1,0,0.3399027,7804 -42160,COc1ccc(OC)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.53401273,2616 -42180,Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1,0,0.5278148,2722 -42206,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.27670524,10812 -42228,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c1,0,0.42196006,5067 -42237,O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.70159984,774 -42255,CCOc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1,0,0.48188755,3582 -42315,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1,0,0.8952246,88 -42320,O=C1CC(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccc3ccccc3c2N1,0,0.7519846,511 -42322,Cc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1,0,0.3985279,5740 -42343,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccco1,0,0.7430604,551 -42344,COc1cc2c(cc1NC(=O)CSc1nc3ccc(C)cc3[nH]1)oc1ccccc12,0,0.46203965,4027 -42351,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1,1,0.68970686,849 -42352,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC(C)=O)cc1,0,0.3720684,6585 -42355,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.4049624,5540 -42358,O=C(O)CNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.13401386,20881 -42361,COc1ccccc1C(=O)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.22684368,14011 -42375,O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21,0,0.3848829,6157 -42381,COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.1211639,21615 -42405,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1,0,0.56198215,2217 -42410,COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1,0,0.7610107,452 -42433,COc1ccccc1OC1OC2COC(c3ccco3)OC2C(O)C1NC(C)=O,0,0.16633974,18596 -42435,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])[nH]n1,0,0.217864,14624 -42441,N#Cc1c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)sc2c1CCC2,0,0.5121582,3020 -42447,CC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccco3)OC2C1O,0,0.2001596,15971 -42455,CCCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,0,0.22779925,13932 -42457,Cc1cc([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccccc2)CC1,0,0.27296883,11024 -42483,COc1ccc(N2CCN(CC(=O)N3N=CCC3c3ccccc3)CC2)cc1,0,0.19483559,16393 -42486,O=C(CN1CCN(c2ccccc2F)CC1)N1N=CCC1c1ccccc1,0,0.18872705,16843 -42489,CCc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.34732884,7490 -42496,O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl,0,0.73557395,580 -42500,Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1,0,0.26471773,11529 -42501,Cc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C,0,0.30080742,9536 -42516,Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O,0,0.72177976,648 -42520,COc1ccccc1N1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.21112607,15098 -42522,COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1O,0,0.5641055,2178 -42524,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1,0,0.51755595,2916 -42530,O=C(NNS(=O)(=O)c1ccc(CCCl)cc1)C(O)(c1ccccc1)c1ccccc1,0,0.7679383,430 -42534,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1,0,0.5028967,3187 -42553,O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1,0,0.21740523,14653 -42558,COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1,0,0.37605485,6442 -42562,Nc1ccc(-c2cc(-c3ccc(N)cc3)nc(-c3ccccc3)n2)cc1,0,0.7666422,434 -42563,CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.30996734,9102 -42566,COc1ccc(-c2nc(N=Nc3ccc(O)cc3)n[nH]2)cc1,0,0.6025662,1674 -42567,NC1=NN(c2cccc(C(=O)O)c2)C(=O)C1,0,0.064904206,23639 -42577,NN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O,0,0.44470122,4468 -42601,CC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.25456908,12174 -42606,COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-],0,0.65120554,1168 -42613,Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cn[nH]c4-c4ccccc4)S3)CC2)cc1,0,0.7179331,673 -42620,CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCC(OC)OC)c2c1,0,0.1518613,19646 -42622,COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.2932252,9919 -42653,Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc2c1,0,0.6037447,1664 -42654,Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],0,0.23981813,13133 -42658,COCCSc1ccccc1C(=O)Nc1cc(C)ccn1,0,0.24378432,12866 -42660,Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1,0,0.36066547,6984 -42708,Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1,0,0.543739,2471 -42734,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])n[nH]1,0,0.45888898,4111 -42743,COc1ccc(C2=NOC(COc3ccc(Cl)c4cccnc34)C2)cc1,0,0.76869684,427 -42745,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1n[nH]c(C)c1[N+](=O)[O-],0,0.20083804,15911 -42763,Cc1cccc(-n2[nH]c(C)c(C=Nc3ccc4[nH]c(=O)[nH]c4c3)c2=O)c1,0,0.4993263,3258 -42764,Cc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.37222874,6577 -42780,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccc(F)cc2)c2ccccc12,1,0.39739418,5781 -42814,CN(C)c1ccc(/C=[N+](\[O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1,0,0.6119633,1574 -42844,COc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.26884285,11270 -42859,Cc1[nH]nc(SCC(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.23525912,13425 -42880,O=C1C(Cc2cccc([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1c1ccccc1,0,0.47290328,3771 -42890,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.37911534,6333 -42895,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccccc1,0,0.63127196,1374 -42899,CCC1CCCCN1CC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12,0,0.43522045,4711 -42928,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.52775,2723 -42963,S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2,0,0.4024404,5620 -42976,Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1,0,0.45558935,4181 -42978,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.47448203,3742 -42986,COc1ccc(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC,0,0.7551445,495 -43013,Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.21319583,14949 -43019,CCCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.39981508,5703 -43020,COc1ccc(C(=O)Nc2nc(C)c3cc4c(cc3n2)OCO4)cc1,0,0.6819583,896 -43034,Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccc(Cl)cc2)c1=O,0,0.48690468,3492 -43052,COc1ccc(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1,0,0.22533916,14123 -43065,Cc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2o1,0,0.5665939,2152 -43067,CCCN1CNC(=S)N(c2ccccc2OC)C1,0,0.3184708,8700 -43069,COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.6511012,1169 -43084,Cc1ccccc1N1CN(Cc2ccco2)CNC1=S,0,0.35958588,7028 -43088,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O,0,0.7703974,419 -43095,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1,0,0.470317,3816 -43102,CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21,0,0.36728284,6772 -43107,COc1ccccc1NCc1ccc([N+](=O)[O-])s1,0,0.6769151,945 -43111,Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1,0,0.27405146,10968 -43121,Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1,0,0.64791054,1206 -43122,Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F,0,0.7576598,472 -43126,CCOC(=O)NC(NCc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F,0,0.25897962,11898 -43153,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,0,0.27771366,10752 -43178,NC(=O)c1ccc(N=Cc2ccc([N+](=O)[O-])s2)cc1,1,0.8876981,99 -43211,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.28315473,10445 -43221,Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.414231,5288 -43230,Cn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.6774769,936 -43231,CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.8156496,261 -43237,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1,0,0.25821045,11952 -43250,CSc1nsc(SCC(=O)Nc2nc3ccccc3s2)n1,0,0.30009788,9563 -43255,CCN1CN(CCc2ccccc2)CNC1=S,0,0.3077544,9205 -43266,COc1ccc(OCC(=O)Nn2c(-c3cccc(OC)c3)nc3ccccc3c2=O)cc1,0,0.25036925,12443 -43271,O=Cc1ccc(OC(=O)c2cc(Cl)nc3ccccc23)cc1,0,0.71218455,705 -43282,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.2907554,10057 -43297,CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C,0,0.26286718,11657 -43326,N#CCC(=O)NC(=O)NCC1CC1,0,0.30963463,9123 -43331,O=C(CCC(=O)Nc1ccccc1)N/N=C/C=C/c1ccccc1,0,0.3771024,6409 -43334,CCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1,0,0.12275304,21544 -43338,Cc1cccc(N2C(=O)c3cccc4c(N5CCCCC5)c([N+](=O)[O-])cc(c34)C2=O)c1C,0,0.76797163,429 -43342,O=C(/C=C/c1ccc(Cl)cc1)NCc1cccs1,0,0.1958194,16317 -43362,O=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1,0,0.3952831,5842 -43365,COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1OC,0,0.78318846,374 -43405,O=C(/C=C/c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1,0,0.28308034,10452 -43414,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3)C(=O)C12)c1ccccc1,0,0.661505,1079 -43421,CCNC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,0,0.48173708,3587 -43439,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1,0,0.24881357,12544 -43459,COc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,0,0.55899173,2259 -43480,Fc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.3224917,8529 -43500,Cc1cccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)c1,0,0.4121945,5345 -43516,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1C,0,0.18811226,16893 -43530,Cc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.5857246,1890 -43534,CCOC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccco1,0,0.22412428,14215 -43569,COC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12,0,0.7473261,535 -43574,O=C(CSCc1c(F)cccc1Cl)NCc1cccnc1,0,0.07737928,23407 -43581,CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.64165694,1266 -43600,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.17000462,18303 -43606,Cc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,0,0.474939,3733 -43612,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccco1,0,0.28937376,10118 -43615,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1,0,0.43772188,4650 -43624,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.54392314,2467 -43629,CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.30207875,9475 -43644,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(O)cc1C(=O)O,0,0.17141375,18181 -43652,N/C(=N\OC(=O)CC1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.23785518,13253 -43671,Cc1ccc2nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1,0,0.7964374,322 -43703,CCc1cccc(C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.22990817,13790 -43720,CC(C)C(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.20610785,15496 -43727,CC(C)CNC(=O)c1ccccc1NC(=O)CCSc1ccccc1,0,0.21573673,14772 -43731,NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1,0,0.43120155,4821 -43747,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.14583847,20076 -43804,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.4031679,5589 -43817,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)cc1F,0,0.28194264,10511 -43822,Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c2ccco2)cc1,0,0.50425386,3157 -43833,COc1ccc(S(=O)(=O)NN(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.40126428,5665 -43871,Oc1ccc(Cl)cc1C=Nc1ccccc1Br,0,0.72708637,618 -43875,CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.28336528,10434 -43905,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1,0,0.341562,7730 -43922,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CSc3nnc(C)s3)c3ccccc32)cc1,0,0.22303441,14295 -43937,COc1ccc2ccccc2c1/C=N/NC(=O)c1sc(N)c(C#N)c1C,0,0.7103632,715 -43947,Cc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1C,0,0.21687718,14692 -43954,CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.33273527,8086 -43984,O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1,0,0.6319889,1367 -44001,CC(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.19029583,16719 -44019,CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.26689026,11396 -44036,CC1(c2ccccc2)CC(C)(C)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21,0,0.43765062,4652 -44044,COP(=O)(OC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.1967893,16245 -44069,CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.31892073,8682 -44075,Cc1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.26245123,11688 -44076,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1,0,0.55831945,2270 -44080,COc1ccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1,0,0.3398475,7808 -44093,CCOCCCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.34016582,7793 -44101,CCN(CC)C(=O)CSc1nc(OC)cc(=O)[nH]1,0,0.06678905,23611 -44107,COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc1C(=O)O,0,0.4415651,4560 -44120,CC(C)C(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.22833073,13900 -44126,COc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1,0,0.36510235,6843 -44169,Cc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1,0,0.3517556,7305 -44188,COC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1,0,0.51515275,2957 -44204,O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccco1,0,0.4699574,3823 -44220,O=C1CCCC2=C1C(c1ccccc1)C1C(=O)c3ccccc3C1=N2,0,0.83294636,203 -44246,CC(=O)c1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.17407979,17987 -44257,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2,0,0.60430485,1658 -44266,O=C(COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)c1ccccc1,0,0.2605151,11803 -44275,O=C1C(=Cc2ccco2)C(=O)c2ccccc21,0,0.72673994,619 -44288,Cc1c([N+](=O)[O-])cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.2955217,9799 -44292,COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)cc2c1,0,0.39706495,5787 -44318,Cc1cccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc12,0,0.51854086,2893 -44323,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc(Cl)cc1,0,0.20183901,15821 -44327,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.47940546,3642 -44354,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccs1,0,0.32093534,8594 -44361,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1,0,0.6278725,1413 -44371,O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccco1,0,0.41479987,5276 -44391,CCCCC(=O)NC(=S)NNS(=O)(=O)c1ccccc1,0,0.48466584,3536 -44395,Cc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1[N+](=O)[O-],0,0.47493264,3734 -44398,Oc1ccc(N=Nc2n[nH]c(-c3ccccc3)n2)cc1,0,0.51593864,2939 -44406,CCOc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)sc2c1,1,0.6778963,929 -44412,Cc1ccc(NC2=C(CC(=O)O)C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc1,0,0.2504615,12436 -44416,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.22126706,14406 -44431,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCc2ccccc21,0,0.2769492,10793 -44432,COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc(C)c1C,0,0.33429348,8025 -44464,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1,0,0.49906832,3265 -44491,Cc1ccc(C)c(S(=O)(=O)NCCCn2ccnc2)c1,0,0.24658121,12690 -44508,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.25954947,11862 -44514,Cc1cc2cc(CN(Cc3cccs3)C(=S)NCC3CCCO3)c(=O)[nH]c2cc1C,0,0.3640518,6881 -44521,COc1cc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)ccc1O,0,0.6396617,1288 -44524,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2Cl)N2CCCC2)cc1,0,0.36306474,6910 -44527,COc1cc(/C=N/NC(=O)CC2(C)OCCCO2)ccc1OCc1ccccc1,0,0.27993602,10629 -44543,O=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccccc2Cl)[nH]1,0,0.20323208,15711 -44561,O=C(c1cccc([N+](=O)[O-])c1)N1CCOCC1,0,0.2101524,15170 -44572,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.2649275,11508 -44591,Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1,0,0.5074041,3099 -44612,Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.40986404,5411 -44622,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C(\C)c1ccccc1,0,0.56317747,2194 -44626,CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1,0,0.2715324,11127 -44633,O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.09629533,22824 -44635,CCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC,0,0.27454418,10933 -44643,O=S(=O)(NC1c2cccc3cccc(c23)C1Sc1ncccn1)c1ccccc1,0,0.5173643,2921 -44655,FC(F)(F)c1cc(N2CCOCC2)nc(-c2ccccc2)n1,0,0.21852057,14579 -44656,COC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.25505164,12144 -44657,O=C(CSc1ccccn1)Nc1nc2ccccc2s1,0,0.33179998,8132 -44661,Cc1nc(N/C(N)=N/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.37796554,6372 -44663,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)c(F)c2)cc1,0,0.39781722,5767 -44681,CCc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1,0,0.6491829,1189 -44685,Cc1cc(C)c2c(c1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21,0,0.8554244,157 -44687,Cc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.35015768,7372 -44693,CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1,0,0.32419354,8453 -44705,O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.29518995,9820 -44742,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,0,0.41624016,5240 -44743,Oc1[nH]c2ccc(F)cc2c1N=Nc1ccccc1,0,0.45946577,4091 -44746,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1,0,0.3991598,5715 -44756,CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2871376,10227 -44815,Cc1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.37635353,6429 -44818,CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC,0,0.33219028,8115 -44837,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)s1,0,0.31383446,8923 -44855,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.7385424,569 -44868,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1ccc(Cl)cc1,0,0.3230571,8503 -44869,CCn1c(SCC(=O)c2ccc(NC(C)=O)c(OC)c2)nnc1-c1ccc(NS(C)(=O)=O)cc1,0,0.14630195,20043 -44871,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1,0,0.45559692,4180 -44899,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.19852298,16102 -44901,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1cccc(O)c1,0,0.20443618,15618 -44904,COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1OC,0,0.20766854,15358 -44907,Cc1ccc(C(=O)CC2C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)cc1,0,0.3993489,5714 -44912,Cc1ccccc1C(=O)N/N=C1/SCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.22039233,14461 -44922,Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccccc2)n1,0,0.32168174,8564 -44925,O=C(O)c1cccc(N=NN2CCCCCC2)c1,0,0.14365588,20238 -44942,O=C(CCCOc1ccccc1)Nc1ccccc1C(F)(F)F,0,0.29315442,9926 -44952,COc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.7485149,528 -44957,COc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1,0,0.24759237,12625 -44969,CCOCC(O)CNc1ccccc1,0,0.31718767,8774 -44981,CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1,0,0.42263082,5044 -44992,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.1360177,20736 -45005,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1cnccn1,0,0.43637806,4686 -45013,COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1,0,0.34946698,7401 -45051,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(O)cc1,0,0.5542293,2328 -45063,O=C(Nc1ccccc1)c1cc(Cl)nc2ccccc12,0,0.5184281,2898 -45064,Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-],0,0.29449058,9848 -45076,O=[N+]([O-])c1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2[N+](=O)[O-])cc1,0,0.5476472,2421 -45078,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccccc5n34)CC2)cc1,0,0.18355697,17244 -45114,COc1ccc2c(c1)C(=O)C(=O)N2,0,0.5704808,2096 -45119,Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)c2ccccc2)cc1,0,0.62706256,1418 -45132,COc1ccc2oc(=O)c(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)cc2c1,0,0.7406847,559 -45161,Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1,0,0.38165098,6251 -45169,COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2,0,0.13071063,21094 -45176,CC(=O)c1cccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1,0,0.19470617,16402 -45195,Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)c(C)c1,0,0.2683117,11302 -45199,Clc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.3745346,6495 -45201,COc1ccc2c(c1)nc(SCC(C)O)n2C,0,0.2446822,12813 -45206,Cc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C,0,0.27873442,10697 -45208,O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.3717314,6606 -45239,C=CCN(CC=C)CC(O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1,0,0.5292481,2694 -45264,O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1,0,0.18458228,17161 -45283,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S,0,0.20938447,15223 -45295,O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.34553355,7571 -45299,Cc1nc2ccc(C(=O)O)cc2nc1C,0,0.3913533,5952 -45308,O=C(Cn1cnc2ccccc21)N/N=C/c1cccs1,0,0.4656583,3936 -45317,N#Cc1ccc(C(=O)Nc2cccc3ncccc23)c(F)c1,0,0.4435705,4502 -45337,Cc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,0,0.34038684,7783 -45348,COc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-],0,0.27507722,10900 -45358,Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(NCC(=O)O)c2ccccc2)cc1,0,0.4471642,4413 -45367,Cc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1,0,0.76750314,431 -45379,O=C(COc1ccccc1)N1N=C(c2cccnc2)CC1(O)C(F)(F)F,0,0.29554155,9797 -45391,Cc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.26223677,11696 -45417,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(Br)cc1)=N2,0,0.67736715,939 -45432,O=C1/C(=C/Nc2cccc([N+](=O)[O-])c2)CCc2ccccc21,0,0.83297145,202 -45435,Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1,0,0.51354605,2996 -45443,Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccccc1,0,0.581326,1945 -45485,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccncc2)c1,0,0.41945457,5149 -45487,CN(C)c1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1,1,0.67652005,950 -45490,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,0,0.46009013,4069 -45491,CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1,0,0.3395949,7825 -45494,CCOc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OCC,0,0.30791444,9195 -45496,Cc1cc(C)cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1,0,0.31788364,8734 -45502,O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccccc1,0,0.9320461,42 -45520,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2C1/C=C/c1ccccc1,0,0.5692705,2115 -45530,O=S(=O)(c1ccccc1)c1nc(NCc2ccccc2)sc1Cl,0,0.35332033,7237 -45541,Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)c(NC(=O)CCl)s1,0,0.8812222,108 -45543,C=CCNC(=O)/C(=C/c1ccccc1OCC)NC(=O)c1ccccc1,0,0.34994555,7381 -45557,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccncc2)c1,0,0.31372556,8928 -45561,Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1,0,0.8549805,159 -45564,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1,0,0.6568664,1130 -45569,CCN1c2ccccc2N(C)C1(C)c1ccccc1,1,0.42225766,5061 -45582,CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.5056315,3133 -45608,Cc1c(C(c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.27279586,11047 -45609,Cc1c(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.21156947,15058 -45621,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.42304856,5033 -45640,Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccccc1F,0,0.26289806,11654 -45647,CC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.28822607,10176 -45651,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(C)cc2)S1,0,0.2288415,13854 -45670,Cc1cccc(CCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.16033433,19054 -45685,Cc1nc2ccccc2nc(C)c1=NOCc1ccccc1Cl,0,0.6643396,1052 -45693,Cc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1,0,0.2580619,11962 -45703,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1,0,0.3868079,6095 -45723,Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1,0,0.741621,557 -45778,Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(N)=O,0,0.36999404,6658 -45791,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccc(Cl)cc2)c1,0,0.45432985,4223 -45821,CCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.23080155,13732 -45842,Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1,0,0.5899933,1839 -45861,COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5323703,2651 -45869,CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC,0,0.14912432,19837 -45871,COCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1,0,0.2333764,13552 -45876,CCc1ccccc1NC(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.41695225,5224 -45877,COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1,0,0.5236243,2801 -45895,COC(CNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1)OC,0,0.29142937,10026 -45899,Cc1ccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1F,0,0.48865315,3466 -45906,COC(=O)c1ccc(SCC(=O)NC2CCCC2)c([N+](=O)[O-])c1,0,0.17190674,18144 -45909,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCC(C)C)n2n1,0,0.19277695,16538 -45919,O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1,1,0.8256998,221 -45945,Cc1cccc(C)c1OCC(=O)N/N=C/c1ccncc1,0,0.38581765,6133 -45946,O=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.15524387,19423 -45952,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.48054507,3615 -45966,CCOC(=O)N/N=C\c1ccc(C)s1,0,0.45895806,4107 -45985,COc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)c(OC)c1,0,0.5755707,2023 -45997,CC(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.19566771,16333 -46047,CCCCN(CC)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3136431,8933 -46051,COc1cccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.3473403,7489 -46068,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccccc1,0,0.29763144,9697 -46072,COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1,0,0.18198429,17373 -46075,COc1cc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc(OC)c1OC,0,0.71771795,676 -46089,CCCCN(C)C(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.2322214,13623 -46109,CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(Cl)c4)c3C)C(=N)N2O1,0,0.46566415,3935 -46115,COc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)c(OC)c1,0,0.40233123,5624 -46120,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.3241775,8456 -46134,COc1ccccc1/C=N/NC(=O)CCSc1ccccc1,0,0.5818151,1941 -46157,CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.3016275,9495 -46158,CCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.1690221,18385 -46162,Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccccc2)cc1,0,0.6073769,1621 -46165,Cc1nnsc1C(=O)N/N=C/c1ccccc1,0,0.5102762,3061 -46176,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(C)cc1,0,0.27491093,10912 -46177,CCOCCCNC(=O)C(NC(=O)c1ccc(NC(C)=O)cc1)c1ccc(OC)cc1,0,0.25645715,12058 -46185,CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1,0,0.5283496,2711 -46192,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCc1ccc(F)cc1,0,0.46044397,4061 -46198,CC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1,1,0.43809405,4640 -46228,COc1ccc2c(c1)CC/C(=C/c1ccco1)C2=O,0,0.762908,444 -46246,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)Cc2cccs2)cc1,0,0.2782436,10724 -46253,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)c1,0,0.43806013,4642 -46277,Cc1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1,1,0.8782984,112 -46278,COc1ccc(NCC(=O)N/N=C/C=C\c2ccccc2)cc1,0,0.5133305,2998 -46281,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1,0,0.45639473,4160 -46292,CCOC(=O)N1CCN(C(=S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1,0,0.5051763,3140 -46293,C=CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.37637988,6427 -46300,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1,0,0.16117673,18999 -46302,COc1ccc(N)c2c1C(=O)c1ccccc1C2=O,0,0.86987627,129 -46332,COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1,0,0.35468823,7198 -46340,C/C(CC(=O)Nc1cc(C)cc(C)c1)=N\NC(=O)c1ccccn1,0,0.3263094,8365 -46349,C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3163349,8824 -46370,CC1CCC(C(C)C)C(OCC[N+](C)(C)C)C1,0,0.35202435,7288 -46385,Clc1cccc(N/N=C/c2ccncc2)c1,0,0.49551785,3334 -46400,CCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.12796341,21259 -46477,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1,0,0.3591021,7040 -46479,COc1ccccc1/C=C/C1=N/C(=C\C=C/c2ccccc2)C(=O)O1,0,0.5912629,1818 -46480,COc1ccc(OCC(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.52030957,2859 -46482,C=CCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)SC1=S,0,0.3359067,7959 -46483,Fc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,0,0.67098415,993 -46500,CN(C)C(=O)C[n+]1cccc(/C=N/O)c1,0,0.17861472,17629 -46506,O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2ccccc21,0,0.73490816,584 -46538,CCCNC(=O)C(=O)N/N=C/c1cccs1,0,0.32140413,8577 -46551,CCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.35636517,7136 -46554,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)OCc2ccc(OC)cc2)cc1,0,0.25154132,12373 -46555,COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.23704156,13313 -46610,COc1cccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c1,0,0.7252977,629 -46621,COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1,0,0.1626778,18889 -46625,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccccc1,0,0.35544503,7169 -46628,CC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21,1,0.82166404,239 -46629,CCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21,1,0.8452634,178 -46642,COc1ccc(CN(CCC(c2ccc(F)cc2)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1,0,0.13609116,20733 -46644,COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1,0,0.64586794,1227 -46659,O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.32736692,8330 -46663,CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cc(C)ccc2C)c1=O,0,0.1778089,17684 -46666,CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1ccc(OCC)cc1,0,0.14562427,20091 -46688,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2C)CC1,0,0.14733107,19958 -46693,CCN(CC)CCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.4075389,5477 -46702,Cc1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)c(C)c1,0,0.22902925,13838 -46706,COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.31266046,8987 -46714,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(Cl)cc1,0,0.32642433,8358 -46755,O=C(CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.14903627,19843 -46756,COc1ccc(OC)c(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1,0,0.22670203,14021 -46764,CCCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.86418396,139 -46772,O=C(O)c1ccnc(Cl)c1,0,0.15094678,19705 -46791,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.35043064,7363 -46801,CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-],1,0.13002878,21140 -46809,CCOC(=O)CC(NC(=O)Cc1ccccc1)c1ccccc1Cl,0,0.20261906,15768 -46814,CCOc1ccc(CC(=N)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.34655267,7522 -46836,CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.24770871,12616 -46863,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.21119879,15089 -46879,COc1ccc(OC)c(Nc2ccc(Nc3cc(OC)ccc3OC)nn2)c1,0,0.73253995,594 -46916,O=C(Nc1ccc(F)cc1)c1cccnc1NCCc1ccccc1,0,0.40544152,5529 -46918,O=S(=O)(/N=C(/Nc1ccc(F)cc1F)c1ccccc1)c1ccccc1,0,0.36788297,6747 -46920,CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1cccc2cccnc12,0,0.7695817,423 -46929,S=C(Nc1ccccc1Cl)N(CCCN1CCOCC1)Cc1ccco1,0,0.28987446,10089 -46949,O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.41729286,5212 -46958,CC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccccc2F)CC1,0,0.13545546,20787 -46968,Cc1ccccc1NC(=S)N(CCCN1CCC(C)CC1)Cc1ccco1,0,0.30812714,9180 -46973,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1,0,0.19481204,16398 -46982,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.1439502,20213 -46987,CC1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc1ccccc1,0,0.15252785,19596 -46990,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2C)cc1,0,0.45892638,4110 -46992,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Br)s2)n1,0,0.6169167,1520 -46995,CCOC(=O)c1ccccc1NC(=S)N1CCC(N2CCCCC2)CC1,0,0.10963465,22234 -47027,Cc1[nH]c2c(C)cccc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.30074802,9539 -47032,O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F,0,0.1426052,20311 -47033,COc1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(C)=O)cc1,0,0.18412258,17200 -47050,CCc1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1,0,0.6352437,1334 -47099,CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.28588876,10291 -47108,CCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1,0,0.29371554,9895 -47115,CCOC(=O)CC(NC(=O)c1cc2cc(Br)ccc2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.44551972,4449 -47119,Cc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1,0,0.3477085,7470 -47126,CCOCCCNC(=O)c1cc(Sc2ccc(C)cc2)nc2ccccc12,0,0.5516748,2364 -47140,CC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.7968519,320 -47144,Cc1c(Cl)cccc1NC(=S)NCc1cccn1C,0,0.5334764,2626 -47155,O=C(Nn1c(C2CCCCC2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.31372368,8929 -47157,COC(=O)/C(=C/c1c[nH]c2ccccc12)NC(C)=O,0,0.17215714,18124 -47158,CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.47421074,3746 -47177,Cc1cc(C)c(NC(=O)CO/N=C2\CCCc3nonc32)c(C)c1,0,0.31736723,8760 -47232,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.21504202,14813 -47241,Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccnc1,0,0.47349542,3760 -47272,CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.46283856,4006 -47309,O=C(NS(=O)(=O)Oc1ccc(Cl)cc1)OC[C@@H]1CCCN2CCCC[C@H]12,0,0.23387808,13512 -47313,CCCCCCCCCS(=O)(=O)Nc1cc(C)ccn1,0,0.19544512,16351 -47314,CCCCCCCCCCS(=O)(=O)N/N=C/c1ccccc1OC,0,0.36280257,6915 -47323,COc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.19635029,16274 -47330,COCCN(C(=S)Nc1cc(C)ccc1C)C(C)c1cccnc1,0,0.30243284,9459 -47337,CCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.2752275,10889 -47364,CCn1c(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.3535479,7229 -47379,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.49975502,3249 -47381,COc1ccc(/C=N/NC(=O)/C(=C/c2ccccc2)CCO)cc1,0,0.63273937,1360 -47405,COc1cc2c(cc1OC)C(C1C(=O)CCCC1=O)N(C(=O)CCl)CC2,0,0.7308081,606 -47440,CCOc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc1,0,0.93249166,39 -47446,Cc1cc(Cl)ccc1N1C(=O)CC(NNC(=O)c2cccnc2)C1=O,0,0.25003263,12477 -47459,O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2CCc2ccccc2)cc([N+](=O)[O-])c1,0,0.79250234,344 -47469,O=C1/C(=C\c2cc3c(cc2Br)OCO3)N2CCC1CC2,0,0.51626366,2935 -47498,COc1ccc(-n2c(O)c(/C=C/C=Nc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.7129282,700 -47507,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1,0,0.5538918,2338 -47511,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.22806303,13911 -47519,CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.37905738,6335 -47520,NNC(=O)CN1C(c2ccccc2Br)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.5650469,2170 -47530,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)c(OC)c2)CC1,0,0.23709886,13304 -47542,COc1ccc(N2C(=O)CNC2=S)cc1,0,0.2583019,11946 -47546,CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21,1,0.8291349,215 -47547,COc1cccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)c1,0,0.13841227,20589 -47554,COc1cccc(/C=N/NC(=O)Cn2ccnc2C)c1,0,0.2987493,9642 -47569,Cc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1,0,0.5231618,2810 -47574,Cc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c(C)c1,0,0.18294674,17291 -47590,CCOC(=O)c1ccc(N/C=C\C(=O)c2cccc(OC)c2)cc1,0,0.5501487,2387 -47602,Cc1ccc(S(=O)(=O)N2CC(c3cccc(Br)c3)C(C(=O)C3CO3)=N2)cc1,1,0.6062584,1638 -47606,Nc1ccccc1OCP(=O)(c1ccccc1)c1ccccc1,0,0.3358374,7965 -47612,COc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1,0,0.63677186,1320 -47650,CCc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.22285168,14307 -47651,Cc1ccc([N+](=O)[O-])cc1N=C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.39264035,5908 -47669,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1,0,0.36393023,6886 -47679,COc1ccc(OCC(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)cc1,0,0.43591732,4693 -47682,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1C,0,0.31773138,8738 -47684,Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1,0,0.43970728,4596 -47685,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Br)s1,0,0.6880049,866 -47696,Cc1ccc(C(=O)NNC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1,0,0.49339697,3378 -47715,Cc1ccc(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccco2)cc1,0,0.3483547,7442 -47717,O=C(O)CCCNS(=O)(=O)Cc1ccccc1,0,0.18716255,16967 -47718,N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccc(Br)cc1,0,0.7887317,352 -47725,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1,0,0.55884093,2263 -47728,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1,0,0.54171973,2499 -47732,Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1,0,0.8432843,180 -47740,CCOC(=O)c1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)sc(C)c1C,0,0.5591017,2257 -47752,COc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1,0,0.42454144,4986 -47782,C=CCn1c(CCC(O)CCCCC)n[nH]c1=S,0,0.12803264,21255 -47791,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Br,0,0.27803954,10733 -47793,COc1ccc(/C=N\NC(=O)COc2ccccc2)c(C(=O)O)c1OC,0,0.3980209,5756 -47801,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Br)cc1,0,0.25806373,11961 -47820,CC(C)CCOCC(O)CCC(=O)NNC(=S)Nc1ccccc1,0,0.47087142,3806 -47834,NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.35333273,7235 -47872,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.20484348,15586 -47883,COc1cccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)c1,0,0.41532952,5263 -47886,Cc1ccc(-c2nnc(Oc3cccc(C)c3)c3ccccc23)cc1,0,0.41026083,5398 -47918,Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(N)(=O)=O,0,0.4984368,3277 -47934,Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)COc3cccc4cccnc34)c2C)c1,0,0.66330254,1062 -47950,Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O,0,0.5412091,2507 -47975,CC(C)OP(=O)(OC(C)C)C(O)c1ccccc1F,0,0.1461916,20051 -47990,CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.27367058,10990 -47995,Cc1cccc2nc(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Br)n12,0,0.25885049,11906 -48000,COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O,0,0.3182648,8712 -48011,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)c1,0,0.5553076,2312 -48012,CC(C)(C)OC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.2312837,13693 -48017,O=C(CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1,0,0.24011083,13106 -48064,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1OC,0,0.4866662,3498 -48083,CC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O,0,0.45963514,4088 -48095,O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1,0,0.6063989,1636 -48110,CCN(CC)C(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.21261124,14987 -48115,CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)sc2c1CC(C)CC2,0,0.1747038,17934 -48117,COc1ccc(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.6886545,857 -48122,C/C(=N/NC(=O)CNC(=O)COc1ccccc1)c1ccco1,0,0.2634552,11628 -48125,CON(C)c1nc(OCC#N)nc(N(C)C)n1,0,0.26055083,11801 -48163,Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C,0,0.5159027,2941 -48171,CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.44278088,4526 -48174,Cc1ccc(C)c(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.5550486,2315 -48177,O=C(O)CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl,0,0.22791092,13923 -48183,Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O,0,0.4350912,4716 -48197,Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.46691188,3898 -48201,COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC,1,0.86070734,150 -48219,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccs1,0,0.39044738,5985 -48226,Cc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)s1,0,0.38698438,6091 -48240,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccncc1,0,0.26172882,11730 -48255,COc1cccc(NC2=Nc3cccc4cccc2c34)c1,0,0.77053535,416 -48258,CC1(C)CC(=O)C(N=Nc2ccc(Cl)cc2)=C(O)C1,0,0.30240306,9463 -48269,COc1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.3813365,6266 -48282,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.34713146,7496 -48289,CN(C)c1ccc(C(=O)/C=C/c2ccco2)cc1,0,0.709075,721 -48322,Cc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1,0,0.82709605,219 -48359,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.51186156,3025 -48367,CCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.4652758,3945 -48391,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccnc1,0,0.11824749,21792 -48393,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)cc1,0,0.24406978,12852 -48410,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.60198903,1682 -48411,CON1C(=O)C(=O)N(OC)C(C)(C)C1(C)C,0,0.33371148,8049 -48413,COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1,0,0.45449832,4218 -48416,CC(C)(C)/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.49469882,3354 -48417,C/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.50619,3124 -48418,COc1ccccc1OP(=O)(Nc1cccnc1)Oc1ccccc1OC,0,0.51284313,3006 -48421,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br,0,0.12747122,21286 -48440,CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1,0,0.6387592,1303 -48444,Nc1nc(NCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.527,2736 -48449,Cc1c(NC(=S)N/N=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.5613646,2230 -48477,COc1ccc(C)cc1NCc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12,0,0.7580821,467 -48481,CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.23573014,13386 -48486,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3cccc1c32,0,0.7549722,499 -48488,Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.43846935,4635 -48492,CCc1c(C)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1C,0,0.5810218,1948 -48512,O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12,0,0.3352374,7997 -48522,CN(C)CCCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,0,0.30192918,9482 -48524,O=C(NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O)c1ccccc1F,0,0.31797433,8730 -48526,CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1,0,0.5271847,2732 -48537,CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.19138576,16636 -48559,Cc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2cccs2)cc1,0,0.49280444,3393 -48566,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-],1,0.5728367,2064 -48582,COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O,0,0.49040884,3436 -48596,Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1,0,0.41727787,5213 -48624,Nc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-],0,0.5378279,2548 -48641,COc1ccc(/C(C)=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.23090585,13724 -48648,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1,0,0.41199493,5350 -48674,CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1,0,0.31099918,9054 -48694,CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1,0,0.57580066,2013 -48699,Cc1c(C(=O)NNS(=O)(=O)c2ccccc2Cl)sc(=S)n1C,0,0.30835065,9173 -48703,COc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)c(OC)c1OC,0,0.19170158,16616 -48743,COc1ccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.38074124,6282 -48749,Cn1c(=O)[nH]c2ccc([N+](=O)[O-])nc21,0,0.28088525,10578 -48752,C=CCn1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.118411824,21786 -48786,Cc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.18459134,17160 -48787,Cc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1C,0,0.5807526,1952 -48798,C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)NC1=S,0,0.532652,2645 -48800,Cc1ccc(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1C,0,0.7121977,704 -48807,CCC(C)n1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.31471854,8881 -48808,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3ccc(Cl)cc3)S2)cc1,0,0.34358138,7639 -48829,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=O,0,0.3059036,9281 -48834,CCN1CCN(c2nc(Nc3cccc(C)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.69241,831 -48854,Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)cc1,0,0.7584813,463 -48870,CC(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc(SC(F)F)cc2)o1,0,0.5048483,3145 -48897,COc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.15451403,19464 -48905,CCn1nc(C)c(/C=N/NC(=O)Cn2nc(C)cc2C)c1C,0,0.35370263,7223 -48913,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12,0,0.7047374,748 -48916,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1,0,0.19694956,16224 -48929,Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1,0,0.36929458,6691 -48937,CCOC(=O)c1cc(CC)sc1/N=C/C1=C(O)CC(C)(C)CC1=O,0,0.23477758,13456 -48938,S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1,0,0.34028307,7789 -48956,CC(/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1)=C\c1ccco1,0,0.64262646,1257 -48958,Cc1cc(C)cc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)c1,0,0.24257511,12946 -49012,c1csc(C2Nc3ccccc3-c3nc4ccccc4n32)c1,0,0.6410704,1276 -49023,O=C(CCn1cnc2ccccc21)N/N=C/c1ccccc1O,1,0.904791,76 -49070,O=C1c2ccccc2C(=O)N1CCCc1c[nH]c2ccc(Cl)cc12,0,0.44247425,4540 -49071,CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.25604108,12091 -49084,CC(C)Oc1ccc(C(CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1,0,0.1861841,17045 -49093,CNC(=O)CCc1[nH]c2ccccc2c1Sc1ccccc1,0,0.3639565,6885 -49109,CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(Br)cc1)c1ccccc1,0,0.34960288,7394 -49124,COc1ccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC,0,0.45195702,4283 -49168,CCn1c(SCC(=O)N/N=C/c2cccs2)nc2ccccc21,0,0.44555303,4447 -49171,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.4693187,3838 -49173,COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCc1nc2ccccc2[nH]1,0,0.34464934,7608 -49174,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl,0,0.41387954,5293 -49177,CC(=O)Nc1sc(N/N=C\c2ccccc2F)nc1-c1cccs1,0,0.7466111,538 -49226,Cn1cccc1/C=C1\SC(=O)N(c2ccccc2)C1=O,0,0.39050022,5983 -49253,O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1cccs1,0,0.40746677,5480 -49255,Cc1ccc2[nH]cc(CCNC(=O)CN3C(=O)c4ccccc4C3=O)c2c1,0,0.25730544,11999 -49256,Cc1ccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)cc1,0,0.4649441,3951 -49277,COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1,0,0.67292637,977 -49286,CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1,0,0.3353165,7993 -49289,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.09482715,22886 -49311,Cc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.28154227,10530 -49322,O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccnc1,0,0.13623083,20725 -49329,CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccccc1)C(=O)C2,0,0.4502206,4325 -49344,COc1ccc(CCNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1OC,0,0.13946462,20514 -49353,CCOC(=O)C(=O)NNc1ccc(C)cc1,0,0.17379786,18012 -49366,CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.21826059,14590 -49370,Cc1cccc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)n1,0,0.35785916,7088 -49373,CC(=O)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)C(c2ccccc2)C1,0,0.74748635,534 -49382,CN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C,0,0.3984925,5741 -49410,C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.5391053,2535 -49418,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1,0,0.3379695,7878 -49421,Oc1ccc2ccccc2c1/C=N/Nc1ccccc1,0,0.8121909,268 -49430,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.30925736,9135 -49431,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccccc2)cc1OC,0,0.28727642,10216 -49442,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1,0,0.64699954,1218 -49473,O=S(=O)(/N=C(\c1ccccc1F)N1CCCCC1)c1ccccc1,0,0.17735763,17725 -49481,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1,0,0.21140543,15068 -49492,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.15598458,19369 -49506,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC,0,0.17190784,18143 -49525,Cc1ccc(C2(CCNS(=O)(=O)c3ccc(C)cc3)CCOC(C(C)C)C2)cc1,0,0.1765342,17792 -49546,COc1ccccc1C(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(C)C)cc1,0,0.5117066,3028 -49548,O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1c(Cl)cccc1Cl,0,0.36793754,6746 -49561,CCN(CC)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.5159654,2938 -49565,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.1857127,17085 -49582,CCc1ccc(C2NC(c3ccc(CC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1,0,0.37405732,6506 -49585,CCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.37948206,6324 -49589,CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccccc1,0,0.30451888,9347 -49593,O=C(NCc1cccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.15127134,19684 -49643,COc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.4486943,4366 -49651,CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O,0,0.5313351,2666 -49652,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1,0,0.6246888,1439 -49656,COCCn1c(=NC(=O)c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.3175968,8749 -49657,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.08515087,23197 -49692,N/C(=N\S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.32129034,8583 -49706,CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1,0,0.251935,12340 -49712,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)c1,0,0.07987385,23348 -49719,O=C(NCCCn1ccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,0,0.15722282,19271 -49724,O=C(O)/C=C/C(=O)NC1CCCCC1,0,0.23241025,13615 -49755,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cccs3)C2)c1,0,0.35581768,7155 -49788,O=C(CSc1nc2ccccc2s1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.551054,2376 -49797,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2cccc(C)c2)c1,0,0.07050186,23558 -49810,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCN(c2ccccc2)CC1,0,0.1295759,21160 -49814,CC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.29945192,9597 -49816,CC1SCC(=O)N(CC(=O)NCc2ccccc2)C1=O,0,0.074672,23473 -49826,Cc1cccc(NC(=S)NCC(c2cccnc2)N(C)C)c1,0,0.3567184,7126 -49828,CC(=O)Nc1nnc(-c2ccccn2)o1,0,0.28368652,10414 -49847,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.28685582,10244 -49848,COC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2,0,0.480086,3624 -49861,COCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.2219232,14361 -49889,O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1c(F)cccc1F,0,0.41283983,5322 -49895,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.3717263,6607 -49899,COc1cccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1,0,0.61140376,1584 -49903,COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)c1,0,0.6847771,883 -49921,CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,0,0.4811579,3600 -49952,Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C,0,0.20838119,15302 -49965,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2cccs2)cc1,0,0.16857536,18419 -49968,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1ccccc1,0,0.30890608,9144 -49978,Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1,0,0.48103502,3603 -50001,Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1C,0,0.25083432,12419 -50020,CN1CCN(/N=C/c2nc(-c3ccc(Cl)cc3)n3ccccc23)CC1,0,0.48315495,3563 -50030,O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.15617089,19349 -50033,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.29718775,9719 -50041,O=C(Nc1cccc(F)c1)c1ccc(CSc2ccccc2)o1,0,0.27178377,11108 -50042,CC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.122494936,21554 -50045,O=C(Nc1ccccc1F)c1ccc(CSc2ccccc2)o1,0,0.2841089,10390 -50072,COc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.28081492,10584 -50090,CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1,0,0.640967,1277 -50098,COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1,0,0.48411548,3544 -50122,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)sc2c1CCCC2,0,0.31238315,8995 -50134,CCN(CC)C(=O)NC1CC(=O)N(c2ccc(OC)cc2)C1,0,0.17228967,18114 -50137,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.37034664,6648 -50151,CC1SC(C)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.09490416,22880 -50164,O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.14444059,20180 -50176,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.06996696,23562 -50198,CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc2cc1O,1,0.8716641,125 -50223,Cc1c(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.16701135,18548 -50236,O=C(N1CCN(c2ccccc2F)CC1)C1(c2cccs2)CCOCC1,0,0.19075292,16688 -50244,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCC3CCCO3)c3ccco3)CC2)cc1,0,0.16061324,19039 -50255,COc1cc(/C=N/NC(=S)NCc2ccco2)cc(OC)c1OC,0,0.55442375,2323 -50259,COc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1,1,0.2943088,9861 -50262,CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1,0,0.72518027,631 -50275,Cc1ccc(C)c(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.24063005,13057 -50329,COCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(oc3ccccc32)c1=O,0,0.27870873,10700 -50330,Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1,0,0.55467033,2317 -50343,Cc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.688199,861 -50355,O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.3389435,7852 -50356,O=c1c2ccccc2n2c(-c3cccc(F)c3)nnc2n1Cc1ccccc1,0,0.56207097,2215 -50357,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1,1,0.22313106,14286 -50358,CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\c1ccccc1F)C2=O,0,0.38659802,6104 -50369,Cc1cccc(CN2CCc3c(OCC(=O)NCc4ccco4)cccc3C2=O)c1,0,0.20691277,15425 -50373,CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.34074286,7763 -50374,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1,0,0.19853556,16100 -50380,COCCn1c(SCC(=O)Nc2ccccc2C)nc2c(oc3ccccc32)c1=O,0,0.3415294,7731 -50384,COCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(oc3ccccc32)c1=O,0,0.31817266,8719 -50406,Cc1ccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.359017,7041 -50436,Cc1ccccc1Cn1cc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)c2cc3c(cc21)OCO3,0,0.47252533,3777 -50467,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.22073472,14437 -50471,O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)CC1,0,0.21597895,14762 -50482,O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.19761662,16169 -50490,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCc2ccccc21,0,0.17335127,18047 -50497,Cc1ccccc1NC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.25140554,12386 -50499,Cc1nnc(SCC(=O)NCc2ccccc2Cl)n(N)c1=O,0,0.1365867,20707 -50503,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccc2)CC1,0,0.5396687,2529 -50513,COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1,0,0.60606015,1639 -50534,CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1,0,0.20743027,15384 -50544,CCOc1ccc(NC(=O)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.33268118,8091 -50547,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1cc(C)cc(C)c1,0,0.40515095,5534 -50551,O=C(Nc1nnc(-c2ccccn2)o1)c1cccc(Br)c1,0,0.31323823,8957 -50575,O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1,0,0.23875187,13191 -50585,CCc1cc(C(c2ccccn2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1,0,0.42402834,5001 -50590,Fc1cccc(C2NCCc3[nH]cnc32)c1,0,0.22494917,14154 -50595,COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc1OC,0,0.53675056,2570 -50600,Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.39531717,5839 -50604,Cc1ccn2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(-c3cccs3)nc2c1,0,0.64060986,1281 -50612,Cc1ccc2cc(CCNC(=O)Cc3cccs3)c(=O)[nH]c2c1,0,0.20760128,15366 -50638,CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.098545454,22733 -50640,Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.20824605,15313 -50641,Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.24055563,13064 -50652,Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1,0,0.45500338,4204 -50669,Cc1cc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1,0,0.22870137,13866 -50689,COc1ccc(C(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.22884084,13856 -50692,Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1,0,0.26619425,11442 -50710,CC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23360763,13531 -50716,CC(=O)c1cccc(NC(=S)NC2CC2)c1,0,0.34470952,7606 -50728,Fc1ccccc1CNC(=S)Nc1ccc(Cl)cc1,0,0.32328603,8493 -50754,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc(N2CCOCC2)cc1,0,0.23705879,13309 -50767,COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.7108401,712 -50773,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.2383312,13219 -50778,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nc2ccccc2s1,0,0.22862917,13876 -50783,CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1,0,0.34119773,7743 -50808,Cc1c(Cl)cccc1NC(=O)CC1SC(=NCC2CCCO2)NC1=O,0,0.26191953,11710 -50852,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCCCCC1,0,0.20468672,15602 -50861,C=C(C)CNC(=S)N/N=C(\C)c1ccc(OC)cc1,0,0.3870716,6083 -50862,CSc1ccc(CN(C)CC(=O)Nc2ccccc2Br)cc1,0,0.35636845,7135 -50868,O=C(Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.6439208,1242 -50880,Cc1cc(N/N=C/c2ccccc2Br)nc2ccccc12,0,0.7634647,441 -50943,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12,0,0.20114918,15881 -50957,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1,0,0.24265675,12938 -50973,CC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O,0,0.11817573,21798 -50976,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCCc1ccc(Cl)cc1,0,0.20483737,15588 -50984,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.16708754,18544 -50990,Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O,0,0.05705103,23704 -51004,CCC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.35288948,7250 -51006,Cc1cnc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.08740198,23134 -51021,CCOc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.15603931,19363 -51060,CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.16883571,18399 -51080,O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)cc(Cl)c1,0,0.5537154,2341 -51084,Cc1ccccc1/C(N)=N/O,0,0.29804823,9682 -51091,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1,0,0.4525045,4270 -51095,COc1cc(CC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc(OC)c1OC,0,0.20175906,15827 -51123,COc1ccc(Cl)cc1C(=O)NNC1CC(=O)N(Cc2ccc(Cl)cc2)C1=O,0,0.42561942,4959 -51124,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccccc2)c1)c1ccccc1,0,0.43925825,4612 -51131,COc1ccc(CC(=O)OCC(=O)NCCc2ccccc2)cc1OC,0,0.10811742,22307 -51132,S=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.51427,2976 -51140,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1,0,0.24976829,12484 -51148,Cc1c(C(=O)NN)nc2ccccn12,0,0.2309125,13723 -51175,O=C(COC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1,0,0.15672295,19310 -51190,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12,0,0.19658224,16258 -51193,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CS2,0,0.056580372,23709 -51199,CCC(C(=O)OCC(=O)Nc1c(Cl)cccc1Cl)c1ccccc1,0,0.21936007,14529 -51207,COC(=O)c1ccc(CNC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1,0,0.20821655,15316 -51211,CCc1cccc2c(C(=O)COC(=O)c3ccccc3)c[nH]c12,0,0.24684925,12672 -51224,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(OC)c(OC)cc3OC)ccc21,0,0.45742056,4135 -51228,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.21774729,14634 -51254,Cc1ccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)cc1,0,0.529043,2699 -51272,CN1/C(=C\C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21,0,0.59919286,1715 -51277,COCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(N)=O)c1C,0,0.24498437,12792 -51287,CCCCn1c(N)c(NCC(C)C)c(=O)[nH]c1=O,0,0.28575426,10296 -51291,Cc1nc(NC(=O)CSc2cc(C)c3ccccc3n2)c(Cl)cc1Cl,0,0.5935354,1789 -51294,COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccc(Cl)cc1,0,0.6173107,1518 -51297,COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08209073,23291 -51314,COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1,0,0.65725887,1127 -51319,Cc1nc2ccc(N=NC3=C(O)CC(C)(C)CC3=O)cc2s1,0,0.33220646,8113 -51336,COc1ccccc1/C=N/Nc1nncc2ccccc12,0,0.73539925,581 -51340,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.19609867,16297 -51372,CC(=O)c1cccc(NC(=O)COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c1,0,0.13587834,20749 -51375,Cc1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1F,0,0.33443713,8021 -51380,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.14661488,20012 -51393,COc1cc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c(C)cc1[N+](=O)[O-],0,0.33197668,8125 -51401,Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1,0,0.5934693,1790 -51411,O=C(COc1ccccc1F)N1c2ccccc2CCc2ccccc21,0,0.29678553,9739 -51414,Cc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.38126722,6268 -51427,CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.26036942,11811 -51428,N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O,0,0.44398773,4487 -51432,Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.36916646,6702 -51437,NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccccc1F,0,0.10747847,22336 -51457,CCNC(=S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12,0,0.38331786,6202 -51475,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.18523325,17120 -51480,O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.2430594,12910 -51499,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.2096996,15198 -51510,O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1,0,0.4291556,4866 -51544,CCOC(=O)C1C(c2ccc(O)c(OC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.22102077,14424 -51547,CCN(CC)S(=O)(=O)c1ccc(N=NC2=C(O)CCCC2=O)cc1,0,0.3559303,7150 -51572,COc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl,0,0.16249208,18905 -51585,CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.27727765,10772 -51590,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)cc1,0,0.33800817,7874 -51607,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)ccc2Cl)c1,0,0.5339988,2617 -51617,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccc(C)cc2C)s1,0,0.36303872,6913 -51631,CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.79232,345 -51638,CC(C)c1ccc(NC(=O)COc2nncc3ccccc23)cc1,0,0.28631914,10264 -51642,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.24659994,12686 -51644,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1,0,0.2779676,10737 -51645,COCCN=c1scc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12,0,0.7559759,486 -51661,S=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1,0,0.43528596,4707 -51670,N#Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.214937,14826 -51677,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.55641687,2300 -51775,Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)c(C)c1,0,0.4340764,4741 -51780,Cc1ccc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N(C)C,0,0.36712402,6777 -51795,CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3cccs3)o2)ccc1C,0,0.30727372,9228 -51799,O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccccc1Cl,0,0.17815943,17652 -51800,O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NCc1ccco1,0,0.29866877,9652 -51805,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NC1CCCc2ccccc21,0,0.2756415,10862 -51831,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2,0,0.2656227,11479 -51872,CCCCn1c(N)c(C(=S)NC(=O)CC(C)C)c(=O)n(C)c1=O,0,0.22612515,14060 -51883,Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1F,0,0.32041723,8616 -51891,COc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1,0,0.25834385,11944 -51901,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCC(F)(F)F,0,0.100780815,22629 -51905,CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(C)CC1,0,0.2731635,11017 -51924,NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.082000874,23294 -51925,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.43660596,4681 -51936,O=C(NCC(c1cccs1)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.20865606,15282 -51953,CS(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,0,0.25262108,12295 -51971,S=C(NCc1ccco1)Nc1ccc(Cl)cc1,0,0.35779175,7090 -51979,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2)c1C#N,1,0.5903133,1836 -52004,NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O,0,0.7289363,612 -52012,COc1ccc2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)n(C)c2c1,0,0.30770785,9206 -52035,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1OC,1,0.2345943,13472 -52047,CC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1,0,0.59058017,1831 -52051,COC(=O)NNS(=O)(=O)c1ccc(C)cc1,1,0.22680566,14013 -52053,COc1cccc2c(=O)c3cccc(N)c3[nH]c12,0,0.73455536,587 -52088,Cc1ccc(NC(=O)c2cnn(C)c2)cc1[N+](=O)[O-],0,0.31717554,8777 -52108,Cc1cccc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)cn12,0,0.52881086,2706 -52109,O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1,0,0.22662802,14028 -52146,O=C1NC(=NCc2ccccc2)S/C1=C\c1ccccc1,0,0.5664875,2153 -52187,Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.24363697,12877 -52192,Cc1ccccc1Nc1cc(C)c2c(O)cccc2n1,0,0.742271,555 -52195,CC(=O)Nc1nc(-c2ccc(Cl)cc2)ns1,0,0.18206276,17365 -52199,Cn1c(/C(C#N)=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)nc2ccccc21,0,0.9180858,59 -52219,CCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.1507276,19720 -52236,CCn1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.44942927,4347 -52247,COc1ccc(-c2cc(OC)c3ccccc3n2)cc1,0,0.6972615,802 -52259,COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c1,0,0.24585569,12741 -52268,C#CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.15657462,19321 -52297,CC(C)CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.23605704,13363 -52308,CCn1cc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1,0,0.57465065,2040 -52311,CC(=O)N/N=C(\C)c1cccc(NC(=O)c2cccs2)c1,0,0.1506005,19727 -52317,COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1,0,0.18965815,16770 -52319,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1,0,0.4558383,4174 -52333,COc1ccc2c(c1)c(=O)c(C(=O)O)c(-c1ccc3c(c1)OCO3)n2C,0,0.30770785,9207 -52342,O=C(O)c1ccnc(SCC(=O)c2ccccc2)c1,0,0.0853693,23192 -52393,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.24316041,12900 -52399,CCCCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1,0,0.27401865,10970 -52439,CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1,0,0.39671743,5799 -52490,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.23466113,13463 -52522,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.15174457,19657 -52547,CCN(CC)c1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1OC,0,0.6673945,1018 -52548,COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.15697275,19288 -52565,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.14934535,19817 -52570,CCc1cccc2c(C(=O)COC(=O)c3ccc(O)cc3)c[nH]c12,0,0.3215137,8572 -52581,O=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,0,0.2994372,9598 -52582,Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1ccc(N(C)C)cc1,0,0.5604022,2243 -52663,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1C,0,0.18116,17439 -52694,CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1,0,0.25651523,12052 -52705,Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C,1,0.70298004,764 -52724,Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1,0,0.6712579,990 -52727,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.38553435,6144 -52733,NC(=O)Cc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.29753911,9699 -52736,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1ccccc1,0,0.585024,1891 -52755,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.39899978,5720 -52756,Cc1c(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C,0,0.45102075,4311 -52782,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1,0,0.28218815,10495 -52789,O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15499686,19442 -52812,COc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.1028146,22530 -52816,Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.38186663,6243 -52832,CCCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.29205492,9987 -52841,O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1,0,0.19223745,16572 -52842,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.41206574,5349 -52857,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)c1,0,0.42504713,4976 -52869,COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC,0,0.519959,2863 -52877,O=C(CSc1nc2ncccc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.18388966,17218 -52884,COc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1,0,0.7644757,437 -52890,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1,0,0.13541093,20794 -52906,COc1cccc(C(=O)NCC(=O)OCc2ccc(F)cc2Cl)c1,0,0.18026485,17505 -52907,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.14900756,19848 -52911,Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12,0,0.79456437,331 -52918,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2cccc(Br)c2)cs1,0,0.20318516,15715 -52924,Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.80257684,298 -52926,CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1,0,0.75484425,500 -52939,O=C1CN(C(=O)CSc2nnc(Nc3ccccc3)s2)c2ccccc2N1,0,0.38803503,6053 -52967,O=C(NCc1ccc(F)cc1)c1ccccc1OCc1ccccc1,0,0.28382635,10408 -52976,O=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)cc1Cl,0,0.12653011,21339 -52987,O=C(CCCc1nc2ccccc2s1)NCc1ccccc1F,0,0.1969945,16216 -52988,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1,0,0.20063701,15933 -52992,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccccc3)o2)s1,0,0.6958748,812 -52997,CCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O,0,0.41898334,5165 -53003,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.3473905,7486 -53011,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.59944934,1714 -53012,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.14106126,20404 -53040,Cc1ccc(NC(=O)CC2C(=O)OCC3CCCCN32)cc1Cl,0,0.1265174,21340 -53051,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1,0,0.44392315,4489 -53055,CCC(/C=N/NC(=O)CCCCC(=O)N/N=C/C(CC)CC)CC,0,0.35984272,7015 -53062,N#CC1=C(N)Nc2nc3ccccc3n2C1c1ccc(Cl)cc1,0,0.4528453,4261 -53069,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc(Cl)c1Cl,0,0.48178926,3585 -53075,O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)s1,1,0.8863059,101 -53091,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O,0,0.52761984,2725 -53142,CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(O)c3)on2)c(C(=O)OCC)c1C,0,0.42387336,5005 -53145,O=C1CC(C(=O)Nc2ccc(F)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.31894702,8681 -53153,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c[nH]c2ccccc12,0,0.7896485,349 -53160,CC(C)Oc1ccc(C(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1,0,0.44388816,4490 -53174,CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1,0,0.6412884,1273 -53190,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Cl)cc1,0,0.5827189,1928 -53200,CCOC(=O)NC(=O)C(=CNc1ccccc1C)C(=O)NC(=O)OCC,0,0.32455954,8440 -53207,CCn1cc(CNC(=O)/C=C/c2cnn(C)c2)c(C)n1,0,0.1787999,17608 -53208,CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(Nc3ccccc3)cc(=O)n12,1,0.362069,6941 -53211,Cc1ccc(S(=O)(=O)N2C(=O)C(C)SC2=Nc2ccccc2)cc1,0,0.378214,6361 -53229,Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n[nH]1,0,0.2808607,10581 -53241,COc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=S)n2C)cc1,0,0.2949072,9833 -53269,O=C(COc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.23460864,13471 -53276,O=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1,0,0.44535154,4452 -53280,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCC2CCCCC2)c1,0,0.20147553,15855 -53287,CC(SCC(=O)NC(C)C1CC2CCC1C2)C(=O)O,0,0.12307799,21527 -53305,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)ccc1c32,0,0.8083111,288 -53341,Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)no1,0,0.18621215,17039 -53346,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)c2cccs2)c1,0,0.2667779,11401 -53349,COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.253054,12265 -53351,COc1ccc(/C=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1,0,0.4396247,4598 -53355,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O,0,0.23725705,13294 -53358,Nn1c(SCC(=O)Nc2nc3ccccc3s2)nncc1=O,0,0.21506475,14812 -53360,Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1C,0,0.69185114,837 -53374,Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1,0,0.748266,529 -53405,Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.0909061,23024 -53424,Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc12,0,0.517423,2919 -53425,O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Cl,0,0.7823584,378 -53449,CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.15414067,19493 -53460,Cc1ccc(C)c(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1,0,0.2158217,14770 -53480,O=C1NC(c2ccccc2)CCC1(Cl)Cl,0,0.29595318,9779 -53490,CCc1ccc(NC(=O)CSCCO)cc1,0,0.11539982,21958 -53506,NC(=S)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.34056434,7776 -53511,O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.42046964,5117 -53512,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccccc1Cl,0,0.1012188,22616 -53517,CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1,0,0.2777233,10751 -53523,COc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC,0,0.23731938,13292 -53534,CN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)O,0,0.13010904,21135 -53537,CCSc1nnc(CNc2ccc(C)cc2)n1C,0,0.19483346,16394 -53540,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)CC1,0,0.14537968,20099 -53549,Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.6954907,813 -53550,Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1,0,0.74780273,531 -53552,O=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.5677619,2142 -53553,CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.12327411,21517 -53555,Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)cc1,0,0.5052149,3139 -53567,N#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1,0,0.7577568,470 -53571,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.43863332,4629 -53602,Cn1ccc(C(=O)Nc2ccc(Br)cc2Br)n1,0,0.25010538,12466 -53630,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1,0,0.3544663,7204 -53632,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.09614443,22834 -53686,CCn1ncc(CNC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.57400256,2052 -53692,CC(=O)NC(CCCN1C(=O)c2ccccc2C1=O)c1nnn(C)n1,0,0.14287476,20296 -53695,O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1,0,0.34450573,7613 -53700,COc1ccc2c(c1)[nH]c1c(=O)n(N)cnc12,0,0.30803964,9188 -53701,C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccccc1,0,0.35704055,7115 -53709,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21,0,0.6318726,1368 -53748,CC/C(=N\NC(=O)C(N)=O)c1ccccc1O,0,0.7611672,450 -53753,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,0,0.45222425,4280 -53770,CCCCn1c(=O)c(C=Nc2cc([N+](=O)[O-])ccc2OC)c(O)n(CCCCl)c1=O,0,0.5337626,2620 -53771,CCOC(=O)NC(=O)C(=CNc1ccc(C)cc1)C(=O)NC(=O)OCC,0,0.31750104,8754 -53798,CCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.20526385,15555 -53801,COc1ccc(-n2c(SCC3CNC(=O)O3)nnc2-c2ccc(Cl)cc2)cc1,0,0.2625154,11683 -53807,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.35088766,7341 -53813,CSc1ccccc1NC(=O)CO/N=C(\C)c1cc2ccccc2o1,0,0.35626334,7140 -53827,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3ccc(OC(F)F)cc3OC(F)F)cc2)cc1,0,0.4939267,3363 -53836,COc1cc(NC(=O)COC(=O)CSc2ccccc2F)c(C)cc1[N+](=O)[O-],0,0.13279125,20958 -53840,O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(Cl)cc1Cl,0,0.21757284,14643 -53855,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nccs3)cc12,0,0.42929134,4862 -53859,Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,0,0.28761172,10205 -53879,COc1cccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c1,0,0.3330549,8073 -53888,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1,0,0.50113726,3227 -53911,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.22523218,14133 -53917,CCOc1ncccc1C(=O)NCc1ccccc1,0,0.2566887,12033 -53921,CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C,0,0.8385502,189 -53936,CCC(C)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1,0,0.2548865,12154 -53958,COc1ccc(CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1OC,0,0.3647755,6853 -53978,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1,0,0.27725583,10775 -53979,CN(C)c1ccc(C(CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1,0,0.6801552,907 -54018,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)F)cc1,0,0.26634046,11431 -54046,COc1ccccc1/C=C(/C(=O)OCC(N)=O)c1ccccc1,0,0.3776301,6387 -54051,CCOc1ccc(NC(=S)NN(C)C(=S)Nc2ccc(OCC)cc2)cc1,0,0.29582307,9785 -54059,COc1cc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)cc(OC)c1,0,0.3318156,8131 -54097,Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1cccnc1,0,0.4648854,3952 -54100,COc1ccc(NC(=O)c2ccccn2)cc1OC,0,0.3296644,8230 -54101,Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1[N+](=O)[O-],0,0.31992072,8642 -54105,Cc1cccc(C)c1NC(=O)CSc1ccc([N+](=O)[O-])cn1,0,0.3844125,6171 -54112,CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O,1,0.60536903,1650 -54141,O=C(CSCc1cccc(Br)c1)NC1CC1,0,0.11569909,21942 -54152,Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.5682203,2131 -54154,Cc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1,0,0.27143836,11134 -54155,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC,0,0.27121803,11148 -54166,COc1ccc(-c2cc(=O)oc3cc(OCC(C)=O)ccc23)cc1,0,0.49892893,3267 -54192,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1,0,0.07324366,23499 -54194,Cc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(F)cc1,0,0.27339265,11006 -54206,CCOc1ccccc1OCCOCCOc1ccccc1[N+](=O)[O-],0,0.37745425,6396 -54214,Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1,0,0.38770604,6063 -54220,COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1,0,0.8096276,283 -54262,O=C(NCc1cccnc1)C(Cl)(Cl)Cl,0,0.32080472,8602 -54269,CCNC(=S)Nc1cc(OCC)c(N2CCOCC2)cc1OCC,0,0.10836736,22291 -54281,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cn1,0,0.51577914,2944 -54288,CN(C)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.25509524,12140 -54323,O=[N+]([O-])c1ccc(N2CCCC2)c(F)c1Br,0,0.33012566,8214 -54325,COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.5180049,2907 -54330,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1,0,0.46577823,3931 -54363,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12,0,0.33694384,7913 -54381,CC(NC(=S)Nc1ccc(OC(F)F)cc1OC(F)F)C(C)(C)C,0,0.17793883,17674 -54387,O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccccc1Cl,0,0.28471443,10358 -54402,Cc1nnc(NC(=O)C2(C)CC2(Br)Br)s1,0,0.2509045,12415 -54427,O=C(/C=C/c1ccccc1)NCCOc1ccccc1,0,0.37930036,6327 -54445,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)C(=O)NCC(C)C,0,0.17712244,17741 -54467,CCOC(=O)C1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1,0,0.1955659,16340 -54473,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C,0,0.1262722,21357 -54482,Clc1cc2cccnc2c2ccccc12,0,0.7234954,643 -54483,COc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1,0,0.32900771,8255 -54497,CCc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1,0,0.26955396,11235 -54498,Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.34052718,7777 -54502,Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)ccc1[N+](=O)[O-],0,0.28133053,10546 -54534,Cc1nnc(SCC(=O)N2CCc3ccccc3C2)n1-c1ccccc1,0,0.11699751,21867 -54539,COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1OC,0,0.74445033,545 -54558,Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(F)cc1,0,0.10622574,22387 -54570,S=C(Nc1ccc(Cl)cc1)N1CCCCC1,0,0.22837275,13895 -54573,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCC1=CCCCC1,0,0.059032016,23693 -54593,O=C(/C=C/c1ccc(Cl)cc1)N(c1ccccn1)C1CCCCC1,0,0.5742166,2048 -54635,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1,0,0.43363848,4756 -54636,COc1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.24313301,12903 -54665,COCCNC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.34216028,7706 -54666,S=C(NCCCc1ccccc1)Nc1ccccc1Cl,0,0.5536956,2342 -54682,Cc1cc(Br)c(NC(=O)COC(=O)C2CC2C)c(Br)c1,0,0.053682763,23729 -54705,CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2,0,0.5127348,3008 -54707,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)n1-c1ccc(F)cc1,0,0.23407508,13503 -54715,O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1F,0,0.33769172,7887 -54724,CCCCN(CC)C(=O)c1ccc2c(c1)OCO2,0,0.16892444,18390 -54734,CC(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,0,0.20063709,15932 -54756,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1,0,0.3481022,7457 -54767,CC(C)CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1,0,0.16290401,18871 -54778,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C,0,0.26037028,11810 -54790,C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1,1,0.574453,2042 -54805,CCN(CC)C(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C,0,0.23288533,13578 -54808,Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)c(C)c2)cc1,0,0.2980545,9681 -54810,COc1ccc(CCNC(=S)Nc2ccc(OC)cc2)cc1,0,0.44163543,4555 -54834,CCOc1ccc(C(=O)OCCCN(C)C)cc1,0,0.22367726,14242 -54867,Cc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-],0,0.5123714,3017 -54874,Cc1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)n1,0,0.7942691,333 -54903,CCOC(=O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,0,0.16958733,18339 -54921,O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1,0,0.661386,1081 -54928,Cc1ccc2nsnc2c1NC(=O)c1ccccc1[N+](=O)[O-],0,0.6015576,1686 -54934,CCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.34138414,7734 -54938,CCOC(=O)c1sc(NC(=O)C(OC(C)=O)c2ccccc2)nc1C,0,0.18602991,17062 -54950,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1,0,0.049009014,23757 -54953,O=C(O)CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1,0,0.7084733,724 -54977,Cc1cc(C)c(C)c(OCCOCCN2CCN(C)CC2)c1,0,0.23520893,13429 -54978,COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1,0,0.5140314,2984 -54987,O=S1(=O)CCC(NC(=S)Nc2ccc(Cl)cc2)C1,0,0.45551968,4184 -54988,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)cc1NCc1ccco1,0,0.37159857,6608 -55003,Cc1c(C=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1,0,0.4591147,4103 -55004,CCC(=O)Nc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1,0,0.3484563,7435 -55045,CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1,0,0.61670214,1522 -55048,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0,0.33661106,7934 -55061,CC(C)c1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3ccccc3n2)cc1,0,0.64416283,1241 -55070,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccccc1Cl,0,0.1607524,19030 -55081,CCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.16386086,18793 -55090,CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-],0,0.23082873,13729 -55115,COCCNC(=S)N/N=C(\C)c1ccc(OC)cc1,0,0.38563454,6139 -55118,CC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1,0,0.2603073,11812 -55122,COc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1,0,0.5537773,2340 -55144,C=CCN(CC=C)C(=O)c1cc2ccccc2c(=O)o1,0,0.54112464,2510 -55173,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccccc1,0,0.17452636,17949 -55194,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)CC(C)C,0,0.32430524,8446 -55201,O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1ccccc1[N+](=O)[O-],0,0.8105112,275 -55211,CC(C)c1ccccc1NC1=CC(=O)CC(C)(C)C1,0,0.25569424,12105 -55231,FC(F)(F)c1cccc(NC(=S)NC2CCCC2)c1,0,0.34835565,7441 -55235,S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.19770753,16158 -55245,Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1,0,0.71033525,716 -55247,S=C(NCc1ccccc1Cl)NC1CCCC1,0,0.3353595,7991 -55258,O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1,0,0.33643818,7948 -55274,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CCCC2=O,0,0.42508048,4975 -55290,CCOC(=O)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl,1,0.49600494,3323 -55305,Cc1ccccc1C(O)c1cccnc1,0,0.27670607,10811 -55308,CCOc1cc(Cl)c(NC(=O)CC)cc1OCC,1,0.24178945,12991 -55311,COc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.41069967,5392 -55335,CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.4766522,3695 -55347,O=C(COC(=O)C1(c2ccccc2F)CCCC1)NCc1ccc2c(c1)OCO2,0,0.1765014,17794 -55352,CCc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1,0,0.20445767,15617 -55371,CCOC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.36869866,6717 -55377,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccccc1,0,0.5471785,2428 -55412,Cc1ccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)cc1,1,0.42290124,5037 -55413,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1,0,0.37541422,6473 -55430,Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)nc1,0,0.49306527,3385 -55460,COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1,0,0.072428554,23516 -55511,CC(C)N1CCC(=NNC(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.29765543,9695 -55527,Cc1cc(C)c(NC(=O)c2ccc(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)c(C)c1,0,0.44700855,4418 -55539,CCN(CC)C(=O)CCSc1nnc(-c2ccncc2)o1,0,0.045591194,23772 -55556,CCCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.2967973,9738 -55566,CCOc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1,0,0.38785735,6059 -55578,CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C,0,0.5615524,2223 -55579,CCn1nc(C)c(/C=N/NC(=O)c2c[nH]c3ccccc23)c1C,0,0.59949327,1713 -55627,CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.3735123,6525 -55642,Cc1cnc(NC(=O)CSc2nnc(C)n2N)s1,0,0.22417426,14210 -55647,CCOc1cc(Cl)c(NC(=O)c2ccco2)cc1OCC,0,0.41003743,5405 -55655,Cc1ccc(NC(=O)Cc2noc3ccccc23)c(C)c1,0,0.26589453,11461 -55663,CCCn1nnnc1NC(=O)COc1ccc(CC)cc1,0,0.20823243,15315 -55669,COc1ccc(OC)c(CN(CCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)c1,0,0.16665965,18574 -55674,COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1,0,0.23764059,13271 -55690,CCOC(=O)c1cn(Cc2ccc(Br)cc2)nn1,0,0.22615285,14057 -55697,O=[N+]([O-])c1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,0,0.44889238,4359 -55747,Cc1ccc(C)c(C(C)NC(=O)c2ccccc2Br)c1,0,0.37434447,6500 -55752,CCOC(=O)C(=NC(C)CC)NNc1ccc(Br)cc1,0,0.26862723,11284 -55759,COc1cc(OC)cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)c1,0,0.60231984,1678 -55765,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.088411726,23094 -55770,CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)cn1,0,0.5696559,2112 -55783,Cc1cc(C)c(/C=C(\C#N)C(N)=S)c(C)c1,0,0.657737,1120 -55792,CCN(CC)c1ccc(N=Cc2ccc([N+](=O)[O-])o2)cc1,1,0.9703214,8 -55794,Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.20616564,15487 -55801,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.09184607,22986 -55807,O=C(COc1ccc(F)cc1)NNC(=O)c1cc2ccccc2oc1=O,0,0.24656306,12692 -55808,CN(C)c1ccc(NC(=O)COC(=O)Cn2nnc3ccccc32)cc1,0,0.114775434,21980 -55817,CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cccs1,0,0.50981545,3071 -55830,CCC1(CC)Cc2ccccc2C(C2=C(O)CC(C)(C)CC2=O)=N1,0,0.28471985,10357 -55835,Cc1ccccc1C(=O)NC(C(=O)Nc1nc2c(s1)CCCC2)C(C)C,0,0.2222969,14332 -55841,O=C(CNCCCO)Nc1cc(C(F)(F)F)cc(NC(=O)CNCCCO)c1Cl,0,0.24481954,12798 -55842,CCN(CC)c1c([N+](=O)[O-])c(=O)sc2ccccc12,0,0.6991269,791 -55847,Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(C)c1,0,0.7308805,605 -55848,COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC,0,0.723608,642 -55851,CCOc1c(Br)cc(/C=N\NC(=O)c2ccccc2)cc1OC,0,0.5763288,2008 -55862,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2cc(C)ccc2C)c1,0,0.3305892,8197 -55871,COc1ccc(C2(C(=O)Nc3ccccc3)CCOCC2)cc1,0,0.28726953,10218 -55891,Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1,0,0.3438292,7633 -55902,CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0,0.65200734,1165 -55906,O=C(COc1ccccc1)NC1CCCCC1,0,0.1901477,16732 -55937,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1n[nH]c2ccccc12,0,0.22372456,14238 -55943,COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1,0,0.8309933,207 -55969,O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1(Cl)Cl,0,0.26445413,11547 -55984,O=C(Nc1nccs1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5728181,2065 -55990,Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])n2)cc1,1,0.6403442,1283 -55996,Cc1cccc(OCC(=O)N/N=C/CC(C)c2ccccc2)c1C,0,0.44119498,4568 -56013,O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccccc1Cl)c1ccncc1,1,0.56746984,2145 -56021,CCOC(=O)c1sc(NC(=O)CCCCl)nc1C,0,0.6696761,1002 -56041,COc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C,0,0.6182126,1508 -56042,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,0,0.35165343,7308 -56049,COc1ccc2ccc(=O)oc2c1C(=O)C=C(C)C,0,0.5821493,1936 -56053,COc1ccc2ccc(=O)oc2c1CC=C(C)C,0,0.52218086,2829 -56059,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.57082313,2091 -56070,CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1,0,0.3802051,6307 -56088,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)NCc1cccs1,0,0.23116067,13703 -56097,CC(=O)c1cccc(NC(=S)NC2CCCCC2)c1,0,0.38742492,6068 -56139,O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.27134448,11140 -56141,N#C/C(=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F,0,0.5783938,1982 -56198,Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1cc(C)oc1C)CCC2,1,0.71348107,697 -56199,Cc1[nH]c(=S)sc1Cc1ccc(F)cc1,0,0.3817891,6246 -56235,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc21,0,0.14179617,20363 -56240,COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1,0,0.28780687,10195 -56251,CNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.13496827,20817 -56260,COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1,0,0.5991874,1716 -56275,Cc1cc(Cl)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.5542257,2329 -56276,Cc1ccc(C(NC(=O)N(C)Cc2ccccc2)C(Cl)Cl)cc1F,0,0.34399316,7625 -56277,CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC(F)F)cc2)cc1,0,0.28949675,10112 -56285,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc(C)c1C,0,0.29140213,10027 -56296,S=C(NCc1ccc(Cl)cc1Cl)NC1CCCCC1,0,0.32284352,8513 -56320,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,0,0.5528282,2356 -56324,Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1,1,0.37110883,6621 -56337,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1Br,0,0.18083265,17465 -56350,O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.24618308,12720 -56376,COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.21219283,15019 -56379,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.2816583,10522 -56382,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1,0,0.28317383,10444 -56451,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C,0,0.13024047,21124 -56459,Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1F,0,0.6667459,1023 -56508,CC(NC(=O)COC(=O)c1ccccc1Br)c1ccccc1,0,0.12950033,21163 -56518,CCOc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1,0,0.13143681,21048 -56544,CCCCN=C(NNc1ccc(Br)cc1)C(=O)OCC,0,0.28377846,10411 -56545,CN(C)c1ccc(P(=O)(Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.35710153,7113 -56547,COc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.1997118,16014 -56558,CCCCCCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.37246382,6563 -56560,COc1cc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C)cc1[N+](=O)[O-],0,0.26949438,11236 -56565,CCc1cccc(C)c1NC(=O)Cn1c(NCCO)nc2ccccc21,0,0.40282384,5604 -56574,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1,0,0.37655047,6422 -56587,Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1,0,0.5991647,1717 -56618,COc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21368787,14911 -56622,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.21232776,15013 -56643,COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3COc4ccccc4O3)C2=O)cc1,0,0.5783808,1984 -56656,Cc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1,0,0.14072187,20427 -56663,O=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.1393641,20518 -56676,COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC,1,0.6433657,1248 -56692,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2C#N)ccc1Cl,0,0.43514705,4714 -56735,CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C,0,0.37266582,6556 -56744,CC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.14591591,20072 -56758,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3cccc(F)c3)cccc2c1=O,0,0.24589218,12739 -56764,CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1,0,0.39507014,5850 -56766,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.11619281,21920 -56767,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1,0,0.47211388,3785 -56780,CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1,0,0.2458014,12743 -56798,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1,0,0.41890132,5169 -56803,CC(C)NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2,0,0.3142574,8903 -56804,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2)cc1,0,0.116473034,21899 -56805,Cc1ccc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1,1,0.6863792,875 -56811,CSc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2Cl)cc1,0,0.64992195,1181 -56829,Cc1cccc(N2CCN(CC(O)COCc3cccs3)CC2)c1C,0,0.20363608,15680 -56832,COc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1,0,0.60728186,1622 -56846,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1,0,0.34974027,7388 -56861,Cc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1,0,0.22326434,14275 -56869,CC(Sc1nc(-c2ccccc2)cs1)C(=O)Nc1ccc(Cl)cn1,0,0.4384712,4634 -56875,CC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.5054806,3134 -56897,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C,0,0.74884236,524 -56901,COc1ccc2c(C)cc(SCC(=O)Nc3ncc(Cl)cc3Cl)nc2c1,0,0.63433754,1342 -56918,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2C(C)C)cc(OC)c1OC,0,0.2011649,15879 -56925,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccc(Br)c1,0,0.2454715,12764 -56930,Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N,0,0.18719865,16965 -56944,Cc1ccc(NC(=O)c2ccncc2)cc1S(=O)(=O)N(C)C,0,0.26420102,11574 -56947,CC(=O)c1ccc(N=C2N=C(Nc3ccc(C(C)=O)cc3)c3ccccc32)cc1,0,0.730695,607 -56959,CC1CC(C)CN(C(=S)Nc2ccc(SC(F)F)cc2)C1,0,0.16589461,18635 -56998,CC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.34739456,7485 -57004,Cc1ccc2nc(N/N=C/c3ccccc3F)nc(-c3ccccc3)c2c1,0,0.865659,138 -57016,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.38342834,6198 -57023,O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1,0,0.25205982,12325 -57074,CC1(C)C2CC=C(/C=N/NC(=O)c3ccc(O)cc3)C1C2,0,0.46400103,3974 -57076,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cccs1,0,0.13427404,20868 -57078,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)NC(C)C)cc1,0,0.43679756,4673 -57085,Cc1ccc(Cn2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1,0,0.26166806,11739 -57153,CCOc1ccccc1N(C(=O)Nc1ccc(Cl)cc1)C1=NC(C)CS1,0,0.21194567,15029 -57177,Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1,0,0.14484175,20144 -57178,Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1,0,0.27266353,11059 -57184,Nc1nnc(SCC(=O)OCc2ccc(Cl)c(Cl)c2)s1,0,0.15430665,19478 -57191,N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1,0,0.43507934,4717 -57192,COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,0,0.21877871,14561 -57200,COc1ccc(-c2cc(C(=O)NN)n(-c3ccccc3)n2)cc1,0,0.44545418,4450 -57204,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.4664783,3908 -57219,Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.45174927,4289 -57229,O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccs1)c1cccc(F)c1,0,0.48784307,3475 -57241,O=C(N=C1c2ccccc2CN1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.558286,2273 -57313,CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O,0,0.34260875,7685 -57335,CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1SC(C)C(=O)NCCc1ccc(OC)cc1,0,0.3743873,6498 -57342,COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1,0,0.3611695,6960 -57347,Cc1sc2nc(CSc3ccccc3)nc(NCCN(C)C)c2c1C,0,0.49202597,3407 -57349,CCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12,0,0.44310912,4518 -57357,Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1,0,0.5324481,2649 -57364,Cc1cccc(OCCC(=O)NCC(=O)Nc2c(C)cccc2C)c1,0,0.1927785,16537 -57384,C=C(C)CNC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.4587708,4114 -57397,CC(=O)Nc1ccccc1OCC(=O)N(Cc1ccccc1)C(C)C,0,0.10656675,22371 -57410,CCC(C)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,0,0.21015058,15171 -57411,O=C(CSc1ccc2ccccc2n1)NCCC1=CCCCC1,0,0.20041473,15951 -57412,Cc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1,0,0.120411836,21671 -57413,Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1,0,0.6279518,1410 -57430,O=C(Nc1cccc(C(F)(F)F)c1)C(SCCO)c1ccccc1,0,0.15606362,19358 -57450,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1,0,0.14837617,19879 -57462,CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C,0,0.22094724,14427 -57467,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC,0,0.34650174,7527 -57493,C/C(=N\OCC(=O)Nc1ccc(F)c(F)c1F)c1cc2ccccc2o1,0,0.22260572,14315 -57519,CCc1cccc(CC)c1NC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F,0,0.79067224,348 -57524,COc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.07766521,23399 -57532,O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1Cl,0,0.34253752,7689 -57539,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12,0,0.1691158,18378 -57550,Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1,0,0.106709436,22365 -57553,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1,0,0.08806966,23106 -57568,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(C#N)cc1,0,0.44315407,4516 -57572,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c2ccccc2N1,0,0.3607294,6980 -57585,Brc1ccccc1/C=N/Nc1ccc2ccccc2n1,0,0.6009226,1694 -57587,O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.47137693,3795 -57594,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C,0,0.18482257,17145 -57608,CCn1nc(C(=O)NNC(=O)COc2ccccc2C)c2ccccc2c1=O,0,0.24777547,12613 -57616,CCOc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.17397475,17998 -57619,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.6557967,1141 -57625,O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1,0,0.5484054,2415 -57631,CC(=O)Nc1ccc(OCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.188299,16880 -57642,O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NCC(F)(F)F,0,0.34696123,7503 -57648,COc1ccc(NC(=O)/C=C/c2ccccc2)cn1,0,0.5346158,2611 -57656,CCCCN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21,0,0.29000565,10084 -57664,CC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.21801612,14611 -57673,CCc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1,0,0.37796435,6373 -57679,CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.5360361,2586 -57688,COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.5452545,2448 -57722,CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2,0,0.26446044,11546 -57774,C/C(=N\OCC(=O)NCC(F)(F)F)c1cc2ccccc2o1,0,0.2779703,10736 -57775,CCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,0,0.5007962,3232 -57798,COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O,0,0.18409438,17204 -57805,COc1ccccc1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.342949,7664 -57811,CN(C)c1cccc(C(=O)OCC(=O)Nc2nccs2)c1,0,0.09816264,22756 -57824,O=C(COc1ccc(Br)cc1Cl)NC(=O)NCc1ccccc1,0,0.26013827,11821 -57830,COc1ccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CCCC3)C(C)C)cc1,0,0.26583382,11467 -57831,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1,0,0.2378705,13252 -57836,O=C(COC(=O)c1ccc(CO)cc1)NCc1cccs1,0,0.12621047,21359 -57837,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC(C)C2,0,0.24569663,12751 -57838,CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC(C)C2,0,0.24569663,12752 -57845,COc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1,0,0.3012861,9508 -57851,Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1,0,0.32422984,8451 -57859,CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C(C)=O)c1C,0,0.14636375,20038 -57879,CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1-c1ccccc1,0,0.37060097,6637 -57888,O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2,0,0.20607762,15497 -57903,CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl,0,0.35272875,7261 -57907,CCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1,0,0.15964545,19099 -57933,COCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1,0,0.24872634,12549 -57948,C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C,0,0.2486858,12553 -57953,CC(OC(=O)c1oc2ccccc2c1CSC1CCCCC1)C(=O)NC(N)=O,0,0.13873304,20564 -57963,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccccc1,0,0.16604684,18622 -57995,COc1ccc(C/C(C)=N/NC(=O)c2cccnc2)cc1,0,0.41841403,5184 -58024,CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1,0,0.3772401,6406 -58032,Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(F)cccc1Cl,0,0.2025266,15771 -58060,COC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1,0,0.14647166,20031 -58066,O=C(COc1ccc(Cl)cc1)Nc1ccc(Cc2ccncc2)cc1,0,0.2650347,11504 -58077,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(F)cc1,0,0.09092436,23022 -58082,O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(C(F)(F)F)cc1,0,0.33299127,8077 -58088,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1C,0,0.40786204,5471 -58101,COc1ccc(OCC(=O)N/N=C(\C)c2cc3ccccc3o2)cc1,0,0.28942883,10113 -58102,O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,0,0.23364693,13527 -58104,Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.05725399,23702 -58121,Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2cccs2)s1,0,0.31406352,8912 -58128,CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.34934247,7407 -58157,N#Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1,0,0.39276877,5905 -58175,Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl,1,0.646991,1219 -58176,CCc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.3933748,5889 -58183,CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.32620797,8371 -58197,COc1ccc(CNC(=O)COC(=O)CCOc2ccccc2)cc1,0,0.16543165,18670 -58208,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.1483301,19883 -58244,Cc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1,0,0.8569595,155 -58260,O=C(Cc1cccc2ccccc12)Nc1ccc(OC(F)F)c(Cl)c1,0,0.49843594,3278 -58266,CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.26180264,11722 -58293,Cc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)[nH]c2c1,0,0.43919823,4613 -58303,CCc1cc2c(SCC(=O)N3CC(=O)Nc4ccccc43)ncnc2s1,0,0.44787446,4388 -58304,Cc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.5354498,2595 -58306,O=C(NN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.5698522,2108 -58314,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.13845603,20584 -58324,O=C(CSc1nc2ccccc2[nH]1)NCCc1ccc(Cl)cc1,0,0.14953353,19804 -58333,Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.60514766,1652 -58360,CCCCNC(=S)N/N=C1\CCCCc2ccccc21,0,0.45232463,4275 -58399,Cc1sc(N)c(C#N)c1C,0,0.44336483,4509 -58423,COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccnc1Cl,0,0.3032333,9422 -58424,COc1ccc(CCNC(=O)CSc2nncs2)cc1,0,0.12194762,21579 -58435,Cc1cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-],0,0.14340557,20261 -58456,CC(C)n1nc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2c1=O,0,0.35242152,7275 -58482,FC(F)(F)c1cccc(NC(=S)NCC2COc3ccccc3O2)c1,0,0.2497887,12483 -58508,CC(C)(C)C(=O)NC(NC(=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1,0,0.22925259,13830 -58513,Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl,0,0.3200037,8637 -58514,CCN(CC(=O)NC(C)C)C(=O)c1ccc(Cl)cc1,0,0.19699414,16217 -58533,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC1CCCc2ccccc21,0,0.2759641,10853 -58567,CC(C)(C)NC(=O)c1oc2ccccc2c1COc1ccccc1,0,0.41175723,5358 -58576,COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3CCS(=O)(=O)C3)nc2c1,0,0.30345115,9411 -58578,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.4631162,4000 -58582,CC(OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.31536606,8861 -58616,CCCCCC(=O)Nc1ccc(-c2csc(C)n2)cc1,0,0.26365536,11609 -58622,Cc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1,0,0.1830019,17286 -58624,O=C(CN1CCCCC1)NC(=O)NCc1ccccc1,0,0.22131102,14403 -58627,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.5132664,3000 -58631,COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1,0,0.2819891,10509 -58643,CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1,1,0.7267044,620 -58667,Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1,0,0.3191056,8675 -58683,COc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.47559762,3716 -58693,COc1cccc(CN(C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)c1OC,0,0.20706166,15416 -58710,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.20397846,15652 -58716,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C,0,0.25685653,12024 -58733,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.08798742,23109 -58757,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1,0,0.24992374,12479 -58768,CCC(CC)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0,0.16424626,18761 -58777,Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nnc1-c1ccccc1,0,0.091777764,22990 -58799,COC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,0,0.2325492,13602 -58803,COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.28543803,10315 -58806,Cc1nnc(SCC(=O)NC2CCCc3ccccc32)n1-c1ccccc1,0,0.12081157,21643 -58821,Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(F)cc1,0,0.38882992,6032 -58828,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.085075304,23200 -58838,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.7537982,505 -58854,COc1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1,0,0.2761291,10843 -58861,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1,0,0.37028563,6649 -58872,CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1,0,0.39241418,5914 -58875,O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.26268378,11671 -58880,Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C,0,0.3696507,6676 -58890,O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccnc1Cl,0,0.19218025,16581 -58926,COc1ccc(NC(=O)/C=C/c2cccc(F)c2)cn1,0,0.5566162,2296 -58930,Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccccc4F)CC3)cccc2c1=O,0,0.40185672,5641 -58960,CCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(CC)c1C,0,0.23333752,13557 -58967,Cc1cc(C)cc(Cn2ncc(Cl)c(Cl)c2=O)c1,1,0.8891631,96 -58970,CCCCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O,0,0.26104146,11774 -58980,CCOC(=O)C(=NC(C)C)NNc1cc(Cl)ccc1Cl,0,0.33085454,8186 -58982,Cc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)c(F)c1,0,0.3814711,6262 -58993,COc1ccc(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1,0,0.4218886,5070 -59012,CCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1,0,0.15293673,19567 -59020,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(N)=O)cc1OC,0,0.16813815,18450 -59049,CCCc1cc(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,0,0.2013451,15866 -59109,Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1,0,0.46275127,4010 -59131,CCOC(=O)c1sc2nc(C)nc(SCC(N)=O)c2c1C,0,0.12861024,21223 -59137,COc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1S(N)(=O)=O,0,0.25491396,12152 -59150,Cc1nn(-c2ccccn2)c2c1C(c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O,0,0.6881737,862 -59153,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccccc1F,0,0.10579721,22399 -59156,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1,0,0.3657244,6828 -59169,Cc1ccc(-n2nnnc2SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.20677172,15438 -59203,CC(=O)Nc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.280587,10596 -59237,CCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.24760969,12623 -59245,Oc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.71996367,660 -59253,CCN(CC)c1ccc(C(=O)NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.19134605,16643 -59294,COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2,0,0.32087496,8597 -59300,Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCc2ccccc2C1,0,0.119640365,21717 -59301,COc1ccc(CN(C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1,0,0.50394064,3165 -59303,N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O,0,0.22673972,14019 -59317,CN(C)P(=O)(Nc1ccccc1)C(Cl)Cl,0,0.3342606,8027 -59326,C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1,0,0.48385262,3551 -59332,CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1,1,0.2971476,9721 -59354,Cc1ccc2c(CC(=O)NNC(=O)c3ccccc3)coc2c1,0,0.288981,10142 -59366,O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1,0,0.2184806,14583 -59385,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12,0,0.12644687,21345 -59429,COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1,0,0.7617215,448 -59432,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1,0,0.21471,14836 -59455,CC(C)Oc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,0,0.46193326,4029 -59463,COc1cc(Cl)c(C)cc1NC(=O)CCCn1c(=O)oc2ccccc21,0,0.23029354,13762 -59466,COc1ccc(OC)c(NC(=O)c2cccnc2Sc2ccccc2)c1,0,0.43935814,4610 -59477,Cc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C,0,0.36800024,6742 -59480,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCc1ccccc1,0,0.1711323,18208 -59492,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1,0,0.7449958,543 -59501,CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1,0,0.80371153,296 -59502,Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)ccc12,0,0.2284162,13891 -59505,Cc1ccc(-c2csc(NC(=O)CCCc3cccs3)n2)cc1,0,0.303352,9417 -59540,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.23510103,13434 -59541,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.16127568,18987 -59554,CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.39613143,5816 -59563,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1,0,0.47240964,3782 -59582,N#Cc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1,0,0.42865154,4881 -59589,Cc1cc(C)cc(NC(=O)C(Nc2ccccc2)c2ccccc2)c1,0,0.44921714,4350 -59596,COc1ccc(/C=C/C(=O)Nc2ccc(OC)nc2)cc1,0,0.58771574,1860 -59605,CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)cc1,0,0.31942657,8665 -59640,COc1ccc(COc2ccccc2C(N)=O)cc1F,0,0.33757907,7892 -59646,Cc1ccc(C)c(NC(=O)Cc2nc(CCl)cs2)c1,0,0.5327036,2644 -59675,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.110330276,22199 -59681,CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc(Cl)cn1,0,0.40877733,5442 -59692,Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1,0,0.12231709,21561 -59696,CCCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.12567882,21386 -59728,CC(C)N(C(=O)NC(=O)Nc1ccccn1)S(C)(=O)=O,0,0.24058616,13061 -59759,Cc1cc(C)c(C)c(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.19811562,16136 -59766,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.067695536,23599 -59767,COc1cc2cccc(OC)c(=O)c2c(O)c1OC,0,0.6158556,1533 -59812,O=C(CCC(=O)c1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.052797314,23735 -59848,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1,0,0.27289078,11033 -59851,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2c1,0,0.10682371,22360 -59854,Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1,0,0.21847898,14585 -59870,Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1,0,0.4802473,3620 -59890,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.28292215,10459 -59894,Cc1nc(SCC(=O)NC(C)(C)C)c2c(-c3cccs3)csc2n1,0,0.24574149,12748 -59902,CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)sc(C)c1C,0,0.5263673,2750 -59903,CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)sc(C)c1C,0,0.5263673,2751 -59907,COc1cc(CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.15636192,19338 -59935,O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.4385706,4631 -59950,Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.25195116,12338 -59976,Cc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.5879242,1857 -59986,C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.3004327,9551 -60040,CC(C)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.41233844,5340 -60064,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17777236,17687 -60076,Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2C)c1,0,0.24429797,12836 -60085,COc1ccc(NC(=O)Cc2coc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1,0,0.25921157,11884 -60105,COc1ccc(NC(=O)CSc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.14282365,20299 -60111,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Br)cc2Cl)c1,0,0.37484092,6487 -60124,COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.3548562,7190 -60129,CCC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.2763092,10831 -60176,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.14208552,20349 -60190,COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1,0,0.4306795,4829 -60207,COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F,0,0.16392717,18787 -60240,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)CC1,0,0.29652366,9753 -60251,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O,0,0.41656908,5230 -60257,Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(C)c1=O,0,0.11424542,22007 -60262,CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,0,0.9210359,56 -60280,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.14444317,20178 -60283,COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1,0,0.5189125,2884 -60315,CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.28779018,10196 -60327,Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.39775226,5770 -60330,CCc1ccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)cc1,0,0.20424463,15631 -60337,COC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.55550486,2307 -60363,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncs2)c1,0,0.35133246,7321 -60387,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.33550945,7980 -60388,CC(C)(C)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.13360086,20902 -60391,CCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.12240199,21557 -60399,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1,0,0.12044895,21665 -60406,Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(Cl)s1,0,0.39617258,5814 -60411,COc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1,0,0.59624195,1759 -60416,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.103526816,22493 -60419,CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1,0,0.22379929,14233 -60434,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1,0,0.31162274,9023 -60446,Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.2416022,13002 -60453,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.113515474,22047 -60463,COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cn1,0,0.5096338,3072 -60469,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC,0,0.24019672,13096 -60470,COc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1,0,0.23744787,13278 -60486,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)no1,0,0.33781442,7882 -60491,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(OCC4CCCO4)cc3)n2)c1,0,0.56878334,2123 -60520,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.14296238,20286 -60531,O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.09975473,22677 -60539,COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-],0,0.20643069,15466 -60542,COC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.42756006,4909 -60549,COC(=O)c1ccccc1NC(=O)/C=C/c1ccco1,0,0.61772823,1516 -60571,C=CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.19614005,16291 -60575,Oc1ccccc1/C=N/Nc1ccccc1,0,0.79450274,332 -60595,CCCCN=C1NC(=O)C(CC(=O)NCCc2ccc(OC)cc2)S1,0,0.20143385,15859 -60626,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1,0,0.29712766,9723 -60644,O=c1c2ccccc2nnn1CSc1ccccc1,0,0.29266393,9955 -60684,CC(=O)N/C(=C/c1ccc(OC(F)F)cc1)C(=O)O,0,0.18747485,16944 -60704,COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N1CCCCC1,0,0.25026715,12448 -60705,O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl,0,0.14111058,20402 -60708,CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C,0,0.3970444,5788 -60729,O=S(=O)(/N=C(/Nc1ccccc1)C(F)(F)F)c1ccccc1,0,0.36246386,6922 -60746,CCCCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.25499365,12146 -60747,O=C(/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.197417,16183 -60748,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1,0,0.2648318,11518 -60753,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1,0,0.18605411,17059 -60754,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19408633,16436 -60800,COc1ccccc1C(CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N(C)C,0,0.27985612,10633 -60824,CCC1(c2ccccc2)NC(=O)N(Cc2ccc(C(=O)OC)cc2)C1=O,0,0.31282988,8977 -60830,O=C(COc1cc(Cl)ccc1Cl)Nc1ccc2c(c1)CCC2,0,0.26949018,11238 -60839,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)c1,0,0.25266004,12293 -60857,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1,0,0.39085358,5971 -60865,COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(OC)c1O,0,0.84430695,179 -60908,COC(=O)c1cc(N=CC2=C(O)CC(C)(C)CC2=O)cc(C(=O)OC)c1,0,0.16141054,18978 -60936,COc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(-c3ccc(Cl)cc3)[nH]2)cc1,0,0.5998879,1707 -60943,Cc1ccc(NC(=O)CSCC(=O)NC2CCCCC2)cc1,0,0.12609257,21363 -60948,COc1ccc(C(O)c2cc(OC)ccc2OP(=O)(N(C)C)N(C)C)cc1,0,0.36473802,6854 -60955,Cn1ncc(Br)c1C(=O)Nc1ccc(Br)cn1,0,0.3228651,8512 -60967,COCCCNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12,0,0.66717565,1020 -60988,Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.28836676,10167 -60990,Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)c1,0,0.31792903,8732 -60994,Cc1cccc2c1-c1sc(C(=O)N3CCc4ccccc4C3)cc1CO2,0,0.7572429,475 -60997,COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1,0,0.44707626,4417 -61018,O=C(NCCc1ccccc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.21100427,15110 -61068,CC(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1ccccc1Cl,0,0.14017738,20464 -61083,O=C(CCCO)N/N=C/c1ccccc1[N+](=O)[O-],0,0.53481764,2607 -61093,Cc1occc1C(=O)NNC(=O)COc1ccc(Br)cc1Br,0,0.26933014,11246 -61136,CCCc1nn(C)c(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.37772694,6380 -61138,Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1,0,0.61482495,1547 -61159,CCn1c(-c2csc(C(C)C)c2)n[nH]c1=S,0,0.20752922,15372 -61173,CCC1CCc2c(sc(NC(C)=O)c2C#N)C1,0,0.37297776,6546 -61204,COc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1,0,0.5512286,2373 -61205,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,0,0.3720018,6589 -61206,CCc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.20385343,15664 -61208,CCOc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCC,0,0.35832283,7074 -61257,O=C(NNC(=S)NCc1ccccc1)c1ccc(OC(F)F)cc1,0,0.25602332,12093 -61264,Cc1ccccc1Cn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C,0,0.6045708,1657 -61283,CCOC(=O)c1nn(-c2ccccc2)c2nc(-c3ccc(OC)cc3)c(C#N)c(=O)n12,0,0.55000764,2390 -61295,CCCCCCNS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.22507133,14142 -61308,CC(Nc1ncccc1C#N)c1ccccc1,0,0.23602861,13366 -61313,O=C(Cn1cc(Cl)ccc1=O)c1ccc(Cl)cc1,0,0.24395077,12856 -61327,COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C,0,0.5119494,3022 -61329,CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.35517868,7183 -61332,CC1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,0,0.14833778,19881 -61349,Cc1cccc(OC(C)C(=O)N2CCCc3ccccc32)c1,0,0.272227,11083 -61367,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)sc(C)c12,1,0.45004618,4330 -61430,C=CCSc1nc2sc(C)c(C)c2c(=O)n1N,0,0.35521162,7180 -61448,CC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1,0,0.488849,3460 -61453,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br,0,0.38757837,6065 -61463,COc1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.43755198,4655 -61467,NC(=O)Nc1cccc2ccccc12,0,0.24650562,12698 -61524,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.21351317,14927 -61534,Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Br,0,0.3284873,8282 -61570,NC1=C([N+](=O)[O-])C(c2ccc(F)cc2)C2=C(CCCC2=O)O1,0,0.55451715,2322 -61594,C=CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S,0,0.11427346,22004 -61599,CCn1c(C(C)NC(=O)c2cccs2)n[nH]c1=S,0,0.16711278,18541 -61606,COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1,0,0.32151595,8571 -61626,COc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1,0,0.49437207,3358 -61666,S=C1Nc2cc(Cl)ccc2Sc2ccccc21,0,0.5988689,1724 -61675,O=C(c1ccco1)N1CCN(C(=O)c2[nH]ncc2[N+](=O)[O-])CC1,0,0.22777517,13933 -61677,Fc1ccc(CCNCc2ccc(Br)cc2)cc1,0,0.37780744,6376 -61710,Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1,0,0.28808543,10182 -61731,CCc1ccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)cc1,0,0.44108647,4572 -61739,O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.2683893,11299 -61740,C=CCn1c(-c2csc3c2CCC(C)C3)n[nH]c1=S,0,0.30416277,9370 -61748,O=C1SCC(c2ccc(Cl)cc2Cl)=NN1Cc1nnc(-c2ccccc2)o1,0,0.36672232,6793 -61753,COc1cc(C=Nc2c(C)cc(C)cc2C)ccc1OC(C)=O,0,0.70441514,752 -61770,Fc1ccc(NC(=S)NN2CCOCC2)cc1Cl,0,0.33756638,7895 -61789,CC1CN(C(=O)c2ccn(C)n2)CC(C)O1,0,0.15249746,19599 -61799,CC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.3979895,5759 -61802,CN(C(=O)c1c(Br)cnn1C)C12CC3CC(CC(C3)C1)C2,0,0.33401358,8040 -61812,Cc1nc([N+](=O)[O-])cn1CC(=O)NCCCO,0,0.20942548,15218 -61821,COc1cc(CNc2nc3ccccc3n2C)cc(OC)c1OC,0,0.4838866,3549 -61824,COc1ccnc(CSC(N)=Nc2ccccc2C(F)(F)F)c1,0,0.20701249,15418 -61830,Cc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.5191177,2879 -61836,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(Br)o1,0,0.53700495,2562 -61853,Cc1ccc(S(=O)(=O)/N=C/N(C)C)cc1,0,0.4272143,4921 -61864,COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1OC,0,0.5192697,2876 -61867,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,0,0.30128127,9509 -61897,N#Cc1cc2c(nc1Cl)CCCC2,0,0.40257105,5613 -61916,O=C(Nc1ccc(F)cc1F)c1cc2ncc(CCCl)cn2n1,0,0.7435628,549 -61925,COc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1,0,0.27141637,11135 -61928,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,0,0.19353959,16472 -61933,COc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.5148913,2962 -61937,Cc1ccc(N=c2sc(C)c(C)n2C)cc1,0,0.30451185,9350 -61956,CCCCn1c(-c2ccco2)n[nH]c1=S,0,0.19444066,16417 -61957,CCn1c(O)c(/C=C2\C=NN=C2c2ccc(C)cc2)sc1=S,0,0.51014495,3066 -61969,Cc1nc2ccccc2n1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.39267275,5907 -61992,CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1,0,0.8177197,253 -61994,Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C1CC1,1,0.27084443,11165 -62007,CC(C)Cn1c(-c2ccc(Br)o2)n[nH]c1=S,0,0.18657613,17008 -62030,CCc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1,0,0.47918782,3646 -62048,CCCC(=O)Nc1nnc(SCC)s1,0,0.20072079,15919 -62051,CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1,0,0.2907501,10058 -62118,C#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O,0,0.34349877,7641 -62131,CCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.81812406,251 -62168,COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1,0,0.4865385,3502 -62205,Cc1cc(Br)ccc1OCC(=O)NNC(=O)Cc1ccccc1,0,0.24574812,12747 -62213,CCOc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1,0,0.65082633,1172 -62227,CC(=O)Nc1ccc(/C=N/NC(=O)c2cc3ccccc3nc2C)cc1,0,0.5139747,2986 -62270,O=C(NCCO)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.17683364,17766 -62281,Cc1nn(C)cc1C(=O)Nc1ccccc1Br,0,0.22013861,14483 -62285,Cc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(C)C2=O)cc1,0,0.27225563,11082 -62341,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O,0,0.28239262,10481 -62344,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,0,0.42537764,4965 -62376,CCOC(=O)c1c(Cl)c(C)nn1-c1nc(OC)cc(OC)n1,0,0.45734417,4137 -62377,Cn1ncc(Br)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.17387563,18005 -62387,CCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1,0,0.3367905,7923 -62401,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.6580643,1115 -62430,CN(C(=S)NC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,0,0.50680953,3109 -62451,CC(C)(C)C(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.4170965,5221 -62461,CN(C)C(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1,0,0.40821418,5461 -62471,CCCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.19796701,16142 -62481,CC(C)(C)C1=C(C#N)C(c2ccncc2)C(C#N)=C(N)O1,0,0.5142462,2977 -62499,COc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)cc1,0,0.15709941,19279 -62510,Cc1cc(C)c(NC(=O)NC2CCCCC2)c(C)c1,0,0.26920372,11254 -62524,CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0,0.2190517,14547 -62541,Nc1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1,0,0.31934637,8669 -62546,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1[N+](=O)[O-],0,0.5192571,2877 -62553,COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1,0,0.6485411,1199 -62554,CCOC(=O)c1cn(Cc2ccc(C)cc2)nn1,0,0.19874145,16088 -62600,Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1,0,0.67657304,949 -62608,CCC(=O)NCCCCCCCCCNC(=O)CC,0,0.14683582,19993 -62619,CCCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.14039674,20451 -62622,CCCN1C(=O)/C(=C\c2ccncc2)SC1=Nc1ccccc1,0,0.61645466,1525 -62628,CC/C(=N\NC(=O)c1ccoc1C)c1ccc(C)o1,0,0.4648682,3953 -62645,C/C(=N\NC(=O)c1cccc(Cl)c1)C1C(=O)c2ccccc2C1=O,1,0.6341496,1347 -62665,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,0,0.17103082,18217 -62678,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.21216743,15020 -62681,Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1,1,0.90917355,69 -62717,COCn1ccnc1C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1,0,0.49484965,3348 -62723,Cc1cccc(C)c1NC(=O)CC(NCCc1ccccc1)C(=O)O,0,0.2908776,10050 -62724,C/C(=N\NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O)c1cccs1,0,0.32650545,8356 -62737,Cc1cc(C)cc(C(=O)N2CCN=C2c2ccccc2)c1,0,0.42976382,4847 -62739,OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2,0,0.2926898,9952 -62750,COc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C,0,0.2702683,11198 -62751,COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1,0,0.25728622,12002 -62752,CC(=O)c1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C,0,0.4731712,3763 -62756,CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(O)C1,0,0.23477276,13457 -62772,NC(=O)c1cccnc1Sc1ccc(Cl)cc1,0,0.34583595,7561 -62774,CCCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12,0,0.6625562,1067 -62784,COC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.31008217,9095 -62806,NC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(CCCC2=O)O1,0,0.54302776,2482 -62816,Cc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,1,0.21164285,15053 -62817,Cc1ccc2onc(CC(=O)O)c2c1,0,0.18131809,17421 -62828,Oc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(O)c1,0,0.6378945,1309 -62869,NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl,0,0.26934615,11245 -62883,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)cc3OC)cc2)s1,0,0.35244077,7274 -62891,Cc1cccc(NC(=S)NNC(=O)c2csc(C)c2)c1,0,0.40728056,5487 -62892,COc1cccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)c1,0,0.289357,10120 -62902,Cc1c(CC(Cl)(Cl)Cl)c2c(n1O)CC(C)(C)CC2=O,0,0.1517818,19653 -62919,CCN(CC)c1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)cc1,0,0.8781059,113 -62955,Cc1ccn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,1,0.2608483,11785 -62957,O=C(NNC(=S)Nc1cccc(Cl)c1)c1ccccc1OC(F)F,0,0.5041196,3162 -62968,Cc1cc(C(=O)N/N=C/c2cccs2)no1,0,0.5115774,3034 -62983,COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3675487,6763 -62988,COCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl,0,0.20410651,15645 -62991,Cc1cc(C)c(OCC(=O)Nc2ccccn2)c([N+](=O)[O-])c1,0,0.12452305,21451 -62993,Cn1c(=O)c(Oc2ccc(F)cc2)c(O)c2ccccc21,0,0.44352067,4504 -63019,CCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1,0,0.4616705,4036 -63052,CCC(CC)=C(C#N)C(=O)NC1CCCCC1,0,0.33107266,8173 -63063,CCCCNS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20210849,15801 -63071,Cn1c(=O)c(Oc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.5037858,3168 -63077,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)cc1,1,0.36648685,6802 -63079,Cc1ccc(N2CCN(c3ccc(NC(=O)CCC(=O)O)cc3)CC2)cc1,0,0.17137311,18185 -63080,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.23864026,13200 -63083,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1,0,0.41514823,5267 -63097,O=C(N/N=C\c1cccc(Cl)c1)c1ccc(Cn2cccn2)o1,0,0.44858846,4369 -63123,CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12,0,0.47412294,3749 -63133,Cc1ccc(C(=O)/C=C\NCc2ccccc2)cc1,0,0.64148057,1269 -63141,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1Cl,0,0.47288036,3772 -63147,COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC,0,0.33322167,8070 -63149,C/C(=N/NC(=O)c1ccc(Br)o1)C(C)C,1,0.272679,11058 -63167,Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)c1,0,0.26175407,11726 -63177,Cc1ccsc1C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.44763824,4397 -63183,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.41563508,5257 -63187,CCC/C(C)=N/NC(=O)c1ccccc1O,0,0.7303071,608 -63190,COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC,0,0.21074969,15135 -63193,CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.5326449,2646 -63218,Cc1ccc(C(=O)Cc2nnc(C)s2)cc1,0,0.22406305,14217 -63238,CCCC/S(C)=N/S(=O)(=O)c1ccc(C)cc1,0,0.26095045,11783 -63271,Nc1ccc2c(c1)sc1ccccc12,0,0.5999283,1706 -63282,CC1Nc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N(C)C1C,0,0.18078403,17466 -63299,CC1c2c([nH]c3ccccc23)CCC1C(=O)O,0,0.31642383,8816 -63311,COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCC(=O)NC(C)(C)C,0,0.28215784,10499 -63336,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(C)(C)C,0,0.26061794,11799 -63344,Cc1ccccc1C(=O)N/N=C/c1ccsc1C,0,0.6421889,1259 -63351,CC(=O)Nc1ccc(/C(C)=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1,0,0.3598109,7016 -63356,C=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1,0,0.36597738,6815 -63380,CCOC(=O)Cc1sc(N)nc1C,0,0.14154238,20384 -63393,CSc1nncc(/C(C)=N/O)n1,0,0.21157977,15057 -63402,CN(C)C(=O)c1nc2ccccc2s1,0,0.2686174,11285 -63447,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18091321,17459 -63457,O=C(NCCCN1CCN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1,0,0.35764495,7096 -63459,CCC1CCc2c(n(C)c3ccccc3c2=O)O1,0,0.34136286,7736 -63473,C=CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.1884093,16869 -63474,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.035209857,23788 -63485,Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(O)c2)cc1OCC(N)=O,0,0.16540754,18671 -63516,COc1ccc2c3c(c(=O)oc2c1OCC(=O)O)CCCC3,0,0.1519916,19635 -63520,O=C(O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.4197769,5139 -63530,CCN(CC)CCNCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.35187635,7297 -63540,CCn1ncc(Br)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.6107688,1590 -63542,CCCCC(CC)CNC(=O)C1CC=CCC1C(=O)O,0,0.10169614,22586 -63575,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)O,0,0.39183986,5940 -63578,N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,0,0.28362,10418 -63579,CCCCNC(=O)NCc1cnn(C)c1C,0,0.174231,17974 -63583,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)ccc1Br,0,0.327451,8322 -63586,Cc1ccsc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.44067323,4581 -63587,Cc1ccc(SCCC(=O)NC(C(C)C)C(C)C)cc1,0,0.19016987,16731 -63600,CCOc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1,0,0.4283738,4887 -63607,CCCNc1ccc(S(=O)(=O)N(CC)CC)cn1,0,0.3063218,9263 -63608,O=S(=O)(NCCc1ccncc1)c1ccccc1,0,0.28161776,10523 -63623,CC1CCCCC1NC(=O)C1CC=CCC1C(=O)O,0,0.24812637,12584 -63647,C(=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1,1,0.5775261,1991 -63666,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br,0,0.17690764,17760 -63686,COc1nc(OC)nc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1,0,0.52381706,2796 -63691,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,0,0.264435,11548 -63715,Cc1cc(C)cc(N2CN=c3s/c(=C\c4ccco4)c(=O)n3C2)c1,0,0.56587,2163 -63717,COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1,0,0.5140171,2985 -63721,Cc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.24095814,13039 -63740,O=C(COc1ccccc1)Nc1ccc([N+](=O)[O-])cc1,0,0.15372516,19525 -63745,CCOC(=O)/C(=C\C=C1/Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O,0,0.5081557,3088 -63778,CCCCNC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.1396939,20499 -63780,COc1ccccc1N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.29309738,9927 -63795,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.07163312,23535 -63800,Cc1ccc(C(C)(C)C)c(OCCCCN2CCCC2)c1,0,0.2893306,10122 -63812,COc1cc2c(cc1C1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2,0,0.5328067,2640 -63828,CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.26760972,11349 -63838,CCOc1ccc(OCCOCCNCCOC)cc1,0,0.18550053,17097 -63850,O=c1c2ccccc2ncn1CCOCCOc1cccc(Br)c1,0,0.3338759,8044 -63856,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C)CC1,0,0.13391341,20889 -63877,COc1ccccc1/C=C/C(=O)N1CCCC1,0,0.60089767,1695 -63892,CCCN(CCC)C(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.122629024,21550 -63914,O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1,0,0.31754398,8752 -63940,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1,0,0.2542638,12191 -63948,CCOC(=O)c1cnn(C(=O)c2ccccc2)c1N,0,0.2038171,15666 -63962,Cc1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1,0,0.6135787,1559 -63971,COC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.113165386,22058 -63984,FC(F)(F)c1cccc(NC(=S)NCc2ccccn2)c1,0,0.27454317,10934 -63994,CCOc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.2749514,10906 -64001,CCSc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-],0,0.39083096,5975 -64014,S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl,0,0.3655829,6832 -64016,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F,0,0.36103576,6964 -64046,COc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1,0,0.2627089,11669 -64065,COc1cccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.3241613,8457 -64088,C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC,1,0.59895724,1723 -64097,Cc1ccc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.08736958,23136 -64104,COc1ccc(C)cc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1,0,0.5393638,2533 -64122,CC(=O)Nc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1,0,0.42640337,4940 -64145,CC(=O)N1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.25660515,12042 -64148,CC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1,0,0.3700346,6656 -64149,CC(C)CC(=O)NC(=S)NCc1ccccc1,0,0.36339623,6902 -64154,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.07407872,23484 -64196,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.24986191,12480 -64197,COc1ccc(OCCCC(=O)NCCc2ccccc2)cc1,0,0.15600197,19367 -64205,Cc1ccccc1OCCNC(=O)/C=C/c1ccccc1,0,0.30335924,9416 -64224,CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.26738992,11359 -64225,CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.20299542,15727 -64230,S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1,0,0.49185392,3409 -64234,O=Cc1cn(CCCOc2ccccc2)c2ccccc12,0,0.6587581,1107 -64237,O=C(c1cncc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.29504842,9827 -64245,CN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.1531696,19556 -64271,CCNC(=O)COc1ccc(CC)cc1,0,0.24700099,12661 -64287,CCOP(=O)(c1ccccc1)C(O)c1ccc(Br)cc1,0,0.3593464,7035 -64298,CCN(CC)C(=O)C(C)OC(=O)COc1ccc(Cl)cc1Cl,0,0.18875642,16841 -64318,Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)c(C)c1,0,0.39593187,5821 -64321,CCCCNC(=S)NC(=O)c1ccccc1Br,0,0.5958907,1763 -64322,O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl,0,0.24360046,12879 -64325,COc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)C2)cc1,0,0.48926643,3457 -64345,Cc1cc(C)cc(NC(=S)Nc2ccccn2)c1,0,0.32519192,8413 -64352,S=C(NCCc1ccccc1)Nc1ccc(Br)cc1,0,0.54317683,2477 -64359,CN(C)c1ccc(C(=S)N2CCNCC2)cc1,0,0.3754651,6470 -64423,Cc1ccc(C)c(OCC(=O)NCC(C)C)c1C,0,0.1532099,19555 -64437,COc1ccc(CNC(=S)Nc2cc(OC)ccc2OC)cc1,0,0.42598197,4951 -64454,O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cccnc1,0,0.3821676,6236 -64470,Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1,0,0.6686321,1009 -64479,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc3C2)cc1,0,0.2510706,12406 -64498,Fc1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.27774253,10750 -64514,Cc1ccc(C(=O)COC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.21493815,14825 -64516,CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1,0,0.20440197,15623 -64529,COc1ccc(/C=C/C(=O)NCc2ccccn2)cc1,0,0.24801472,12598 -64562,COc1ccc(NC(=S)NCC(O)c2ccccc2)c(OC)c1,0,0.31793195,8731 -64570,COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)C(C)(C)C)cc1,0,0.121771544,21592 -64575,Cc1ccc(C(=O)COC(=O)c2c(C)cc(=O)oc2C)cc1[N+](=O)[O-],0,0.36781797,6749 -64593,CC(C)CNC(=S)NC(=O)c1ccc(F)cc1,0,0.23962703,13140 -64596,CCNC(=S)Nc1ccccc1-c1ccccc1,0,0.49350008,3376 -64613,O=C(NC(=S)NCc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.27324155,11013 -64636,O=C(COc1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.1787485,17615 -64651,Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C,0,0.17996885,17535 -64654,O=C(CCSCCC(=O)NCc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.18543626,17106 -64663,COC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.20053698,15942 -64675,O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.20063631,15934 -64707,CN(C)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.18238954,17337 -64711,O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccccc1Cl,0,0.3357767,7968 -64734,COC(=O)c1ccc(OCCOCCOc2cccc3ccc(C)nc23)cc1,0,0.5602498,2246 -64757,O=C(NCCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,0,0.36949185,6682 -64764,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc(F)cc1,0,0.40047023,5682 -64780,Cc1ccc(/C=C/C(=O)NCc2ccco2)o1,0,0.25640684,12063 -64810,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCO1,0,0.21528797,14799 -64811,CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.28716165,10226 -64814,CCc1c(C)sc(NC(=O)C2CC2)c1C(=O)OC(C)C,0,0.20794505,15337 -64827,COC(=O)c1sccc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.29600948,9778 -64830,Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1,0,0.21621317,14751 -64835,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,0,0.17390546,18004 -64849,Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Br)c1,0,0.32905686,8254 -64873,O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.27119043,11149 -64877,CC(CC(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.21468173,14839 -64884,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1,0,0.22214077,14345 -64893,CC(C)CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,0,0.22423767,14206 -64901,NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1,0,0.5778889,1989 -64910,COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1OC,0,0.36153024,6954 -64913,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.28362483,10417 -64934,COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC,0,0.5284736,2710 -64935,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)c1ccccc1,0,0.26107475,11773 -64937,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,0,0.639354,1294 -64977,COc1ccc(-c2nc3ccccn3c2C=O)cc1,0,0.6692898,1007 -64994,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2C(=O)OC)cc1,0,0.24498248,12793 -65001,CSc1nnnn1-c1ccc(C)c(Cl)c1,0,0.38320518,6204 -65002,CCCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.36922777,6697 -65005,CN(c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O,0,0.3238545,8472 -65006,CCOc1ccccc1NC(=S)NNS(=O)(=O)c1c(C)cc(C)cc1C,0,0.46230152,4018 -65025,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)no1,0,0.3347902,8008 -65043,COc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1,0,0.34015888,7795 -65101,CCN1C(=O)C(CC(=O)NC)N(NC(=O)c2ccccc2)C1=S,0,0.18834636,16876 -65126,Cc1cccc(OCc2nc(-c3cccnc3)no2)c1,0,0.23024216,13769 -65130,O=c1oc2cc(O)c(Cl)cc2c2ccccc12,0,0.6990258,792 -65142,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2,0,0.119951434,21702 -65154,COc1ccc(C)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.1693422,18360 -65187,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.45332772,4249 -65189,CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC,0,0.1496236,19798 -65199,COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1NC(=O)c1ccco1,0,0.38615426,6122 -65206,COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.39786762,5763 -65218,COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1,0,0.65057856,1174 -65236,CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(C)c2C)C1=O,0,0.52628034,2754 -65264,Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl,0,0.38140118,6263 -65276,COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1,0,0.2417162,12995 -65278,CCOC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.12055607,21658 -65291,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1,0,0.1719336,18140 -65306,C#CCNC(=O)/C=C/c1ccc(C)cc1,0,0.20614307,15491 -65332,C[C@@]1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]1CCO,0,0.21415795,14875 -65348,C=C[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.21168986,15043 -65365,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.22194621,14358 -65393,c1ccc(-n2nnc(-c3cccnc3)n2)cc1,0,0.21037455,15151 -65402,C[C@H]1CCC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.050911065,23749 -65408,CC(C)(C)OC(=O)NCCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.18504357,17135 -65411,CC(C)(C)OC(=O)CC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)o1,0,0.3284949,8281 -65414,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(OC)cc1,0,0.11847174,21784 -65418,CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.11518796,21966 -65421,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.35485065,7191 -65444,COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.9478505,22 -65447,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc(CNC(=O)OC(C)(C)C)o1,0,0.29380217,9892 -65475,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.34586287,7558 -65502,COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21,0,0.296237,9769 -65504,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.25825828,11948 -65528,COC(=O)CCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCc2ccccc2)=C1C,0,0.104434796,22455 -65538,COc1ncccc1-c1nnn(-c2ccc(C)cc2)n1,0,0.42933348,4861 -65560,Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.11965787,21713 -65562,Clc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1Cl,0,0.6226741,1462 -65573,C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.3017838,9488 -65600,CCC/C=C(\CCC)C(NC(=O)OCC(C)C)c1ccc(C(=O)OC)cc1,0,0.2247697,14172 -65634,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC,1,0.24304396,12912 -65639,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)[nH][nH]c1=O,0,0.52711457,2734 -65663,Cc1nc2c(C#N)c[nH]n2c(=O)c1CCO,0,0.42503256,4977 -65698,CC(=O)Nc1ccc(C(=O)CSc2nnnn2C)cc1,0,0.16200826,18935 -65710,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.18562111,17091 -65712,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)cc1,0,0.18641993,17020 -65716,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1,1,0.19263071,16548 -65721,CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.11278152,22076 -65725,CC(=O)Nc1ccc(-c2nnn(CC(=O)c3ccc(F)cc3)n2)cc1Cl,0,0.2702066,11205 -65744,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1,0,0.126486,21342 -65752,CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.2264611,14040 -65768,COc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.20130207,15867 -65771,CCOC(=O)Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21,0,0.42146608,5088 -65781,CCSc1nnc(-c2ccc(C)cc2)n1C,0,0.23400314,13508 -65829,O=C(COc1ccccc1)Nc1ncn[nH]1,0,0.16453834,18745 -65834,Cc1cnn(Cc2cccnc2)c1N,0,0.29163182,10006 -65855,CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12178968,21590 -65860,CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1,0,0.19126005,16652 -65869,COc1ccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1,0,0.59835184,1732 -65872,Cc1c(OCc2ccc(F)cc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.23854086,13210 -65877,COc1ccnc(N=CNOCc2ccc(Cl)cc2)c1C#N,0,0.424066,5000 -65880,NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.26075155,11791 -65894,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.15427938,19479 -65908,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1C,0,0.49254438,3397 -65912,Cc1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.41908768,5160 -65929,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.23342723,13548 -65935,Cc1cccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc12,1,0.75065696,518 -65984,CSc1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12,0,0.51280344,3007 -65987,CCOC(=O)c1ccc(-n2c(CN3CCN(CCO)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.39053074,5980 -66003,O=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.077231005,23411 -66013,Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c12,0,0.041072134,23778 -66021,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1,0,0.2851989,10334 -66044,CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1,0,0.21445309,14850 -66062,Cc1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.09494391,22876 -66063,Cc1ccnc(NC(c2ccccc2O)c2oc(CO)cc(=O)c2O)c1,0,0.73030394,609 -66075,CC(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.09540947,22865 -66082,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2OC)cc1,0,0.26235232,11692 -66089,O=C(CSc1ccc(-c2ccccn2)nn1)c1ccccc1,0,0.32511964,8417 -66099,Cc1cccc(Cc2cnc(NC(=O)C3=NCCN3)s2)c1,0,0.19618343,16287 -66107,CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O,0,0.24163504,12999 -66125,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccccc1,0,0.10156558,22595 -66126,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NCC1CCCO1,0,0.10644441,22377 -66145,O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24277923,12926 -66152,CN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1,0,0.2539106,12209 -66172,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.20810942,15324 -66186,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.20611832,15494 -66191,CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1,0,0.16633403,18597 -66197,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)cc1,0,0.25047815,12434 -66281,O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.2845875,10365 -66285,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.5371433,2561 -66287,CC1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1,0,0.6178482,1514 -66292,O=C(O)CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.13401386,20882 -66295,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1,0,0.17066039,18242 -66302,CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1,0,0.12690964,21319 -66316,N#CCC(=O)Nc1ccc(C(=O)NCc2cccc(Cl)c2)cc1,0,0.27690223,10796 -66321,COc1cc(/C=C(/C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC#N,0,0.77961344,386 -66355,COCCNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.5820676,1937 -66358,O=C(NC(=S)Nn1cnnc1)c1ccccc1Br,0,0.46321937,3998 -66364,O=C(CSc1ncccn1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.16104342,19010 -66368,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,0,0.47901618,3650 -66380,COc1ccccc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F,0,0.6475994,1210 -66381,O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)s1,1,0.93632704,36 -66402,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN(C)C,0,0.54329836,2475 -66419,CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.2356367,13393 -66449,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Br)c(O)c(OC)c1,0,0.526149,2755 -66452,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.24881002,12545 -66471,COCCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.5648925,2173 -66472,O=C(O)CCn1nnc2ccccc21,0,0.1712163,18203 -66479,Cc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-],0,0.4353989,4704 -66481,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1,0,0.49091408,3424 -66486,CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.14853252,19870 -66492,COc1ccc(OC)c(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.23197655,13636 -66501,COc1ccc(CN2CCN(C3CCOCC3)CC2CCO)c(C)c1C,0,0.16515806,18692 -66503,COc1ccc(/C=C/CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.2985945,9655 -66515,COc1ccc(Br)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.24228804,12963 -66517,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.18661453,17005 -66561,Cc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C,0,0.5990878,1721 -66564,CNNC(=O)C(=O)NNS(=O)(=O)c1ccccc1,0,0.20262095,15766 -66571,OCCC1CN(Cc2cccc(C(F)(F)F)c2)CCN1Cc1ccccc1,0,0.19446112,16415 -66583,Cc1noc(C)c1CCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.104241125,22468 -66602,COc1ccc(/C=C/C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1OC,0,0.7265754,622 -66616,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.18368034,17236 -66622,CCCOC1CCCN(C(=O)CCc2nnc(Cc3cccc(C)c3)o2)C1,0,0.09068556,23032 -66654,COc1ccc(-c2ncc(CN3CCN(CCC(C)C)C(CCO)C3)cn2)cc1,0,0.27906245,10683 -66692,CCCNC(=O)c1nn2cc(Br)cnc2c1Br,0,0.2822463,10490 -66693,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.31943843,8663 -66703,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.24981661,12481 -66704,O=C(O)c1cc(=O)[nH]c2c(Cl)cccc12,0,0.16313733,18847 -66726,COc1cccc(N2C(=O)CC(N3CCN(CCN=CC4=C(O)CC(C)(C)CC4=O)CC3)C2=O)c1,0,0.12816142,21249 -66762,COc1ccccc1Oc1ccc(-c2cnc3ccccc3n2)cc1[N+](=O)[O-],0,0.5742594,2046 -66774,CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.29358903,9900 -66788,COc1ccc(-c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)n2)cc1,0,0.4071675,5488 -66801,COc1ccc(-c2cn3ccc(C)cc3n2)cc1,0,0.5588979,2261 -66808,Cc1cccc(C(CC(=O)NCCc2ccccc2)c2ccccc2)c1O,0,0.35215476,7283 -66821,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(=O)O,0,0.15977791,19095 -66831,CS(=O)(=O)N1CCN(CC(=O)NC2CCCCC2)CC1,0,0.16369939,18803 -66847,CCCSc1nsc(NC(=O)CCC)n1,0,0.19732493,16190 -66866,Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(C)C,0,0.27980796,10640 -66867,C/C(=N/NC(=O)c1ccccc1)C(=O)O,0,0.29616392,9772 -66872,CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N2CCCCC2)c1,0,0.08265865,23282 -66882,COc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,0,0.31928346,8671 -66889,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3C2CCCC2)c1,0,0.4148452,5274 -66913,Cc1cc(C)n2c(SCC(=O)N(C)C3CCCCC3)nnc2n1,0,0.093935594,22912 -66919,O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.40626022,5509 -66930,CCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.242396,12957 -66939,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1,0,0.22582586,14080 -66950,CCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.11498024,21971 -66954,CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1N=Nc1ccccc1,0,0.67745984,937 -66967,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.8335884,199 -66970,CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2586093,11922 -66982,COc1ccccc1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O,0,0.34093392,7760 -67004,CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.21829468,14589 -67005,S=C(Nc1ccccc1)Nc1cccc(Br)c1,0,0.42509422,4974 -67009,Cc1ccc2nc(C)c(C(=O)NN=C3CCN(C)CC3)n2c1,1,0.4014026,5662 -67021,CCOC(=O)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.21103118,15107 -67026,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)cc1,0,0.47519588,3729 -67035,O=C(Cc1cccs1)N/N=C\c1ccc(O)cc1,0,0.42571947,4955 -67066,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.3946957,5856 -67071,COC(=O)CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.15129714,19682 -67087,Cc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1,0,0.19343589,16485 -67088,Cc1ccc(C(=O)N2CCCCC2C(=O)O)o1,0,0.21272095,14979 -67099,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,0,0.20359652,15684 -67107,O=[N+]([O-])c1cc(Br)c(O)c(C=Nc2ccc(N3CCOCC3)cc2)c1,0,0.594858,1778 -67111,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cnccn1,1,0.40568188,5520 -67117,COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.13756354,20636 -67119,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1,0,0.55309397,2351 -67156,COCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.2657717,11470 -67158,CCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1,0,0.13953319,20507 -67162,COc1ccc(CCNC(=S)Nc2ccccc2)cc1,0,0.51019174,3063 -67168,CCOc1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.20960273,15203 -67181,Cc1ccnc(NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,0,0.1276424,21275 -67200,CC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1,0,0.22526996,14130 -67206,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(F)cc1,0,0.28763804,10203 -67208,Cc1cc2c(c(SCC#N)n1)C(=O)OC2,0,0.45886075,4112 -67209,COc1ccccc1C(=O)Nc1cccnc1,0,0.2419691,12986 -67210,O=[N+]([O-])c1ccc(COc2cccnc2)cc1,0,0.22341488,14263 -67225,O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccn1,0,0.91645193,60 -67230,O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O,0,0.12339041,21509 -67248,CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-],0,0.22477145,14171 -67250,CCOC(=O)Cc1nnc(Nc2cc(C)ccc2C)c2ccccc12,0,0.46005237,4071 -67252,Cc1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1,0,0.2399217,13121 -67256,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.22456746,14184 -67259,CNC(=S)NCCc1c[nH]c2ccc(OC)cc12,0,0.4394265,4608 -67260,CC(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1,0,0.46086916,4053 -67261,COc1ccccc1CNC(=O)CSc1ccccc1,0,0.20308354,15720 -67276,O=C(Cc1ccccc1F)Nc1nc(-c2cccnc2)cs1,0,0.25015244,12463 -67279,CCCCCC(=O)NNC(=S)NC(C)=O,0,0.41019386,5402 -67280,CCN(CC)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.13589306,20746 -67290,CCOc1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.5174938,2918 -67297,CCOc1nc(NC(C)C)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.20091714,15905 -67328,CN1/C(=C\C=C2/SC(=S)N(CC(=O)O)C2=O)C(C)(C)c2ccccc21,0,0.25662386,12039 -67335,CSc1ccc(-c2nc(O)c3cnccn23)cc1,0,0.5022451,3202 -67350,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.18447736,17173 -67355,Nc1ccc2c(c1)Oc1ccccc1C=C2,0,0.45572478,4176 -67360,O=S(=O)(/N=C(/Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1)c1ccccc1,0,0.33561844,7975 -67365,O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1,0,0.48044038,3616 -67374,CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.3526725,7266 -67393,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1,0,0.2211366,14417 -67438,O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.59079325,1828 -67456,CCN(Cc1nc(-c2cccc(Cl)c2)no1)CC1CCCO1,0,0.14597318,20065 -67458,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.21730304,14659 -67483,NS(=O)(=O)c1ccc(N2CCNCC2)cc1,0,0.2946665,9845 -67487,Cc1cccc(Cn2ccc(NC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.3692571,6695 -67499,COc1cccc2c1OCC/C2=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1,0,0.26264223,11675 -67503,Cc1c(/C=N\NC(=O)c2c[nH]c3ccccc23)cnn1C,0,0.6087442,1606 -67568,Cc1onc(C(=O)Nc2cccnc2Cl)c1[N+](=O)[O-],0,0.45896083,4106 -67569,CCOC(=O)c1c(NC(=O)c2noc(C)c2[N+](=O)[O-])sc(C(C)=O)c1C,0,0.32574546,8396 -67573,Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,0,0.26244557,11689 -67609,CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.47973353,3634 -67617,Cn1cc(CN2CCC(CO)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.5242946,2783 -67632,COc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,0,0.27866873,10704 -67633,CC(C)(C)C1c2[nH]c3ccccc3c2CCN1Cc1cccc(OCCO)c1,0,0.526307,2753 -67634,O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/N1CCN(C(=O)c2ccco2)CC1,0,0.35289162,7249 -67643,COc1ccc(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.21654351,14724 -67673,COc1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.32030386,8623 -67678,CN(C)CCCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.14161173,20376 -67712,Cc1ccc(C(=O)NC(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1,0,0.31540307,8858 -67718,CCOc1ccc(Cc2noc3c2C(=O)CCC3)cc1OCC,0,0.29469702,9844 -67721,Cc1nnc2sc(SCc3ccccc3Cl)nn2c1=O,0,0.21938637,14527 -67725,Cc1c(C(=O)C(=O)NCc2ccco2)c2ccccc2n1C,0,0.4050484,5539 -67733,COc1cc(/C=C2/SC(=Nc3ccc(O)cc3)NC2=O)cc(OC)c1O,1,0.87093633,126 -67735,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2csc(C(C)=O)c2)CC1,0,0.307126,9233 -67747,NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.23861425,13203 -67755,Cc1ccc(S(=O)(=O)c2nc(NN(C)C)sc2Cl)cc1,0,0.3763502,6430 -67774,CSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.43349004,4764 -67811,COCc1cc(C)nc(OC)c1C(N)=O,0,0.22189431,14363 -67819,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC,0,0.55974287,2250 -67824,CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c1,0,0.4256727,4958 -67825,COc1cc(C)ccc1OCCON1C(=O)CCC1=O,0,0.2637602,11602 -67833,COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1,0,0.31885707,8684 -67868,COc1ccc(CNC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1OC,0,0.24628618,12711 -67883,NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1ccccc1F,0,0.12239549,21558 -67890,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1,0,0.36229602,6932 -67912,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(SC)c2)cc1OC,0,0.51883966,2885 -67928,CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1,0,0.2651133,11502 -67949,COc1cc(C(N)=O)cc(Cl)c1OC,0,0.25186473,12349 -67964,CSc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)c1,0,0.25310993,12258 -67971,NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.12195615,21578 -67995,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3C)C2)cc1,0,0.33355162,8058 -68008,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C)C,0,0.33921722,7839 -68031,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.18389359,17217 -68036,Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-],0,0.24550106,12760 -68040,C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1,0,0.1749509,17922 -68075,CCOC(=O)N1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1,0,0.24804094,12594 -68077,CC(C)Oc1cccc(C(=O)C2CCCN(S(=O)(=O)C(C)C)C2)c1,0,0.15207653,19629 -68152,O=C(c1ccc(Cl)cc1)C1CCCN(C(=O)c2csnn2)C1,0,0.2677814,11337 -68162,CC(=O)Oc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.31764513,8746 -68185,COc1cccc(C(=O)C2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)c1,0,0.22836384,13897 -68187,Cn1ccnc1C(=O)c1ccc(NN)c([N+](=O)[O-])c1,0,0.3566668,7127 -68191,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1,0,0.12687817,21322 -68229,COCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.045977216,23770 -68236,COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC(O)CC4)n3n2)cc1,0,0.7259039,626 -68237,CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.15333554,19545 -68246,CC(=O)Nc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1,0,0.2978723,9688 -68263,CCCN(C(=O)c1ccco1)c1nnc(-c2ccccc2C)s1,0,0.367206,6774 -68265,O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.22016706,14478 -68267,CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1,1,0.71102023,710 -68281,OCCC#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,0,0.21547925,14788 -68293,CNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,0,0.21480918,14828 -68297,O=C(NCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.2504807,12433 -68298,O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.21421763,14872 -68299,Cc1c(Cl)cccc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.3463849,7536 -68305,O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1,1,0.36683056,6786 -68323,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.15860237,19164 -68337,COC(=O)c1sccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.42966008,4851 -68340,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(Br)s1,0,0.46785706,3870 -68348,N=C(N=C(N)N)N1CCc2ccccc21,0,0.3116898,9019 -68359,O=C1OCCC1Sc1nnnn1-c1ccc(Cl)cc1,0,0.2589758,11899 -68364,Cc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.08755637,23128 -68370,CCC(C)N(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1,0,0.22589566,14077 -68391,Cc1cccc(C2=N/C(=C/c3cccs3)C(=O)O2)c1,1,0.51532316,2952 -68392,Cc1ccccc1C1=N/C(=C/c2cccnc2)C(=O)O1,0,0.5801371,1961 -68403,Clc1ccccc1-c1nnc(-c2ccc3c(c2)OCO3)o1,0,0.61441535,1550 -68416,O=C(CCl)NC1CCCc2ccccc21,0,0.8638518,142 -68428,CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(OC(C)C)cc1,0,0.19571535,16327 -68436,COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(OC)c1,0,0.47412896,3748 -68441,CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O,0,0.10898385,22270 -68463,Cc1c(NC(=O)c2ccc(Br)s2)c(=O)n(-c2ccccc2)n1C,0,0.30466834,9340 -68477,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.100125335,22665 -68497,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3csc(C)n3)c2)cc1,0,0.38172457,6247 -68527,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OC)c2O)CC1,0,0.38948774,6014 -68533,CCc1ccccc1NC(=S)N(Cc1ccc(OC)cc1)CC1CCC(C(=O)O)CC1,0,0.25776094,11980 -68548,COc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.19585982,16315 -68576,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.13058427,21100 -68578,O=C(/C=C/c1ccc(F)cc1)N1CCCc2ccccc21,0,0.49388355,3366 -68586,CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.32600948,8381 -68598,Cc1cccc(C(=O)n2cnnc2N)c1,0,0.20861287,15285 -68622,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2c(OC)cccc2OC)c1,0,0.3279475,8303 -68630,C=CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C(=O)O)cc2)NC1=O,0,0.676634,947 -68631,O=c1[nH]c(SCc2cccc(Cl)c2)nc2ccccc12,0,0.25918877,11886 -68642,C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccccc1N,0,0.23827769,13222 -68646,COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3OC)c2)cc1,0,0.33562803,7973 -68648,O=C(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1,0,0.448746,4362 -68656,CCN(CC)c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.31083426,9059 -68658,CC(=O)Nc1nnc(SCc2ccc(C(=O)Nc3ccccc3F)cc2)s1,0,0.38299966,6211 -68680,O=C1CCCc2[nH]c(-c3ccccc3)nc21,0,0.44656447,4431 -68684,O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,0,0.77995217,385 -68693,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22744258,13959 -68733,O=C(Nc1ccccc1F)c1ccn[nH]1,0,0.24914795,12520 -68749,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1,0,0.24361546,12878 -68758,O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1Br,0,0.30851647,9161 -68774,COc1ccccc1NC(=S)N(Cc1ccc(C)cc1)Cc1cccnc1,0,0.33549035,7985 -68780,Fc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.15383479,19519 -68783,CC1CCCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1,0,0.43279716,4782 -68800,CCCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.24458857,12818 -68819,CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.22380725,14232 -68821,CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S,0,0.19132179,16645 -68833,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2=O)CC1,0,0.1815953,17403 -68834,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccccn1)C(=O)CO2,0,0.18932675,16794 -68853,COCCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.19212852,16583 -68866,Cc1cc(C)cc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c1,0,0.27242714,11074 -68874,CC(C)c1cc(C(=O)NCCc2ccccc2)no1,0,0.2595272,11865 -68878,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccccc4C)sc3c2c1,0,0.7892752,350 -68880,CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)CC1,0,0.3743171,6501 -68892,COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccc(F)cc4)c(C)n3n2)c(OC)c1,0,0.187941,16910 -68895,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCC(OC)OC)c(C)n3n2)c1,0,0.17028865,18281 -68940,CCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.2988438,9632 -68944,CC1Cc2ccccc2N1C(=O)CN1CCC(C(N)=O)CC1,0,0.18541002,17109 -68949,Cc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)no1,0,0.3395964,7823 -68972,Cn1ccc(NC(=O)CCl)n1,0,0.9050495,75 -68994,COc1ccc(N=Cc2c(O)n(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1,0,0.64109355,1275 -69004,CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cccs1,0,0.33760208,7890 -69011,C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1,0,0.33405486,8038 -69016,Cc1nn(C)c(C)c1NC(=O)c1ccc(Br)o1,0,0.2560829,12088 -69034,COc1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1Cl,0,0.30881998,9147 -69039,COc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1,0,0.23578385,13382 -69054,c1ccc(-n2nnnc2Cc2nnnn2-c2ccccc2)cc1,0,0.3684599,6725 -69071,COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1,0,0.44680554,4423 -69080,CCc1ccc(OCCCC(=O)Nc2nccs2)cc1,0,0.27268305,11056 -69086,Cc1oc(CC(C)C)cc1C(=O)NCCCC(=O)O,0,0.14903608,19844 -69088,Cc1ccc(NC(=O)CNCc2ccccc2)c(Br)c1,0,0.2932896,9914 -69125,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.12109585,21621 -69131,CC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C,0,0.32276455,8518 -69140,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3cc(OC)ccc3OC)o2)cc1,0,0.3136135,8934 -69171,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccccc1,0,0.42248353,5052 -69172,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,0,0.18531975,17117 -69203,Cn1cc(CN2CCCC(CO)(Cc3ccccc3)C2)cn1,0,0.14990608,19772 -69210,CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1,0,0.30883548,9146 -69298,CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1,0,0.27743566,10767 -69328,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c1,0,0.30399325,9379 -69350,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.35962757,7025 -69372,CC1CCN(c2ccc(N)cc2Cl)CC1,0,0.39865673,5734 -69377,Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1,0,0.22078803,14436 -69409,O=C(/C=C/c1ccc(Cl)cc1)NC1CC2CCC1C2,0,0.3099723,9101 -69417,CCn1cc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cn1,0,0.24702846,12659 -69421,Cc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1,0,0.26359993,11614 -69431,COc1ccc(/C=C/CN2CCCC(C(=O)c3ccc(OC)c(F)c3)C2)cc1,0,0.42585814,4953 -69449,Cc1ccc(Cl)cc1N1CCN(C(=O)C(=O)N2CCCCC2)CC1,0,0.19167484,16618 -69456,CCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1,0,0.28567168,10300 -69463,COc1ccc(Cl)cc1C(=O)C1CCCN(CCO)C1,0,0.21961829,14512 -69464,COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1,0,0.19580378,16320 -69469,COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1OC,0,0.46308118,4001 -69530,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3O)ccc21,0,0.39073443,5977 -69535,O=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2ccccc2)=C([O-])c2ccccc21,1,0.87452316,120 -69557,O=[N+]([O-])c1cccc(C2N3CCCN23)c1,0,0.30180642,9486 -69570,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C(N)=O,0,0.33801192,7873 -69609,N#Cc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)cc1,0,0.7940339,336 -69635,CCC(CC)C(=O)NCc1cccnc1,0,0.210491,15147 -69637,C=CCNC(=S)Nc1cccc(N)c1,0,0.4114474,5367 -69646,COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2CCO)c1,0,0.25700697,12017 -69666,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccccn2)cc1OC,0,0.17573115,17852 -69704,CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,0,0.18032113,17499 -69714,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O,0,0.5221455,2831 -69749,COc1ccccc1/C=C/C1C(C(=O)OCC(C)C)=C(C)N=C2SCCC(=O)N21,0,0.44027948,4586 -69750,CCc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.21201546,15027 -69752,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,0,0.252005,12331 -69767,CN(CCc1ccccn1)C(=O)CCC1CCCN(Cc2ccccc2OC(F)F)C1,0,0.18977374,16762 -69813,CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.12020657,21688 -69834,COc1cc(C(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc(OC)c1OC,0,0.70779943,731 -69956,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1,0,0.4871655,3485 -69958,CCCc1cc(-c2n[nH]c(=S)n2CC)cs1,0,0.18069838,17472 -69969,COc1ccccc1C(=O)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.1360203,20735 -69972,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1ccc(OC(C)C)cc1,0,0.29395175,9886 -69980,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)C1COc2ccccc2O1,0,0.6025607,1675 -69992,CN(Cc1cnccn1)Cc1nc(Cc2ccccc2F)no1,0,0.21012476,15173 -70051,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cnn(CC)c2)C1,0,0.23856007,13208 -70071,COc1ccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)cc1,0,0.2723984,11076 -70074,O=C(NCc1n[nH]c(=S)n1-c1cccc(Cl)c1)c1cccs1,0,0.17544352,17874 -70084,CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1,0,0.18021478,17509 -70088,CCOCCCNc1cn[nH]c(=O)c1Cl,0,0.29013655,10079 -70090,O=C(O)c1c(-n2cccc2)sc2c1CCCC2,0,0.121305205,21609 -70103,Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)[nH]c1=O,0,0.07148325,23539 -70108,Cc1cccc(C)c1N1CCN(S(=O)(=O)N(C)C)CC1,0,0.11713018,21863 -70110,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1,0,0.26071423,11793 -70130,COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,0,0.34458017,7611 -70150,COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.28348038,10428 -70162,CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC,0,0.47895458,3652 -70177,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)O,0,0.20854329,15287 -70205,Nc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N)c(F)c1F,0,0.63065284,1383 -70206,CCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21,0,0.4179779,5193 -70209,O=C(NCc1ccccc1)NC(O)C(Cl)(Cl)Cl,0,0.28299406,10455 -70211,O=C(O)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.56617796,2160 -70261,COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC,0,0.45090464,4314 -70275,COc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1,0,0.37599784,6444 -70283,CN1CCN(C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1,0,0.23979077,13134 -70284,O=C(O)CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.14631961,20042 -70307,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C,0,0.23271643,13591 -70330,CCOC(=O)C1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.2235069,14255 -70345,COCCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.17232737,18110 -70380,CC(=N/O)/C(C)=N\NC(=O)c1ccccn1,0,0.40363508,5581 -70384,COc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(OC)c1,0,0.37799776,6369 -70401,CSc1ccccc1C(=O)N1CCCCC1,0,0.21864934,14568 -70409,CC(=O)c1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1,0,0.13874996,20561 -70440,COc1cccc(CC2(CO)CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1,0,0.29581943,9787 -70447,COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3OC)n2C)cc1,0,0.18335135,17256 -70464,CCOC(=O)NN1C(=O)c2ccccc2NC1(C)C,0,0.12913816,21182 -70467,Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.4752201,3725 -70469,CCCn1cnc2cc(NCc3cccs3)ccc21,0,0.36012113,7005 -70480,CC(C)C(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1,0,0.1168973,21873 -70491,CC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C,0,0.27540246,10877 -70495,COc1ccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)cc1,0,0.37199,6590 -70496,CCOc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,0,0.31624568,8828 -70497,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1C,0,0.30504447,9319 -70500,COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1OC,0,0.37209904,6582 -70504,COC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1,0,0.21628721,14745 -70533,CCc1sc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1Br,0,0.3565371,7130 -70574,C=C(C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.14662898,20008 -70620,Cc1ccc2nsnc2c1N,0,0.34898046,7415 -70645,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2810891,10561 -70646,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,0,0.9143177,62 -70747,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2C#N)n1C,0,0.35770532,7094 -70756,CCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1,0,0.15217854,19616 -70782,COC(=O)Cn1cc([N+](=O)[O-])nc1C,0,0.24888916,12541 -70795,O=C1C(Nc2ccccc2)=C2CCCC=C2N1c1ccccc1,0,0.58794016,1856 -70804,Cc1c(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C,0,0.28081697,10583 -70854,O=C(COC(=O)c1ccc(F)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.30276033,9443 -70866,CC(C)CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO,0,0.24878113,12546 -70904,CCCC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O,0,0.2216983,14385 -70906,CCc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.4415197,4561 -70912,CCCc1cc(C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)no1,0,0.32955003,8234 -70934,COC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12802793,21257 -70935,COC(=O)NC(C)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09069073,23031 -70938,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.16222893,18919 -70956,O=C(O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.32045507,8613 -70962,Cc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1,0,0.40628183,5507 -71017,O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F,0,0.33304092,8074 -71020,Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1Cl,0,0.34181362,7720 -71029,CCc1ccccc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.29974774,9578 -71032,Cc1cc(C)c(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c(C)c1,0,0.38067612,6286 -71068,Cc1ccc(CN2CCN(Cc3cccn3-c3nccs3)CC2CCO)cc1,0,0.30299628,9433 -71081,CCOc1ccc(NC(=O)COc2ccccc2)c([N+](=O)[O-])c1,0,0.26726216,11366 -71111,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCCC1,0,0.63351065,1354 -71118,CCCCC(CC)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2123675,15012 -71122,CCOC(=O)C1CCCN(C(=O)c2cccc([N+](=O)[O-])c2C)C1,0,0.2032436,15710 -71130,COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1,0,0.29595116,9780 -71139,COCCSc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.17292841,18072 -71143,C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1,0,0.4508017,4316 -71147,CCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.22834696,13899 -71159,COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(O)c([N+](=O)[O-])c1,0,0.90514266,74 -71163,Cc1cc(Cc2cc(C)c(N)cc2C)c(C)cc1N,0,0.6702649,997 -71167,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.35598475,7147 -71188,CC(=O)c1c(N2CCN(CCO)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.24066998,13052 -71195,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1,0,0.13628772,20721 -71206,CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,0,0.74940264,522 -71225,Cc1ccccc1CN(c1ccc(C(=O)NCc2cccnc2)cc1)S(C)(=O)=O,0,0.2268796,14007 -71227,CC(=O)Nc1cc(Br)ccc1O,0,0.30315092,9427 -71250,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC2CCCO2)o1,0,0.16923699,18371 -71286,COc1ccc(C(=O)NCCc2ccc(F)cc2)cc1OC,0,0.21262023,14985 -71287,Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.6220877,1472 -71292,Cc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,0,0.48409292,3545 -71315,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1Cl,0,0.23990227,13123 -71347,Cc1nc(NC(=S)Nc2ccccc2)sc1C,0,0.40436083,5560 -71358,CCOc1cc(C(=O)NC(C)C2CCCO2)cc(OCC)c1OCC,0,0.16399172,18779 -71381,COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.18804227,16898 -71399,CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=O,0,0.5696568,2111 -71400,CCOC(=O)C(=O)N1CCN(c2ccccc2OC)CC1,0,0.22283004,14308 -71424,Cn1nccc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1,0,0.29414684,9873 -71435,COc1cccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2CCO)c1,0,0.2917001,10000 -71476,CCCC(C)c1nnc(NS(C)(=O)=O)s1,0,0.20773956,15353 -71481,CCOC(=O)C1CCCN(Cc2nc(Cc3cccc(F)c3)no2)C1,0,0.051753964,23743 -71510,Cc1ccsc1C(=O)C1CCCN(Cc2cccc(OCCO)c2)C1,0,0.28402507,10397 -71513,Cc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)s1,0,0.18641865,17021 -71538,O=C(O)CCSc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.15095398,19704 -71556,Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.23373032,13522 -71559,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)cc2)cc1,0,0.28457436,10366 -71561,COc1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1OC,0,0.24723281,12645 -71570,Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N,0,0.37733844,6399 -71603,COc1ccc(CC2(CO)CCN(C(C)Cc3ccc(Cl)cc3)CC2)cc1,0,0.32185724,8559 -71642,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cccc(C(C)=O)c2)C1,0,0.19317888,16507 -71648,O=C(O)CCC(=O)NNc1ncnc2ccccc12,0,0.13173556,21032 -71667,FC(F)(F)c1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1,0,0.21944502,14522 -71700,COc1cccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c1,0,0.1951155,16378 -71713,CCOc1ccc(CN2CCN(C3CCSCC3)CC2CCO)cc1,0,0.26273194,11666 -71737,Cc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1,0,0.24735081,12637 -71746,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1,0,0.12022605,21685 -71751,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1,0,0.19656649,16259 -71757,CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.20163742,15840 -71765,COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccccc3n2)c1OC,0,0.18945105,16788 -71775,CCOC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12,0,0.11358317,22044 -71782,Cc1ccc(N(C(C)C(=O)N2CCOCC2)S(C)(=O)=O)cc1C,1,0.16928253,18366 -71784,CCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1,0,0.4504034,4320 -71849,O=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.6013835,1687 -71854,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)c1,0,0.2687672,11274 -71866,CCOc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.24649844,12699 -71880,COc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2NC(=O)Cc2ccc(OC)cc2)cc1,0,0.20318328,15716 -71882,COc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.38171163,6248 -71894,O=C(CC1SC(=O)NC1=O)Nc1ccc(Cl)cc1,0,0.22601044,14068 -71896,CC1CCN(C(=O)Oc2ccccc2)CC1,0,0.23702215,13315 -71901,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(CC(=O)Nc4cc(C)cc(C)c4)CC3)=C(O)C2)cc1,0,0.27208158,11091 -71927,O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)Nc1ccccc1Cl,0,0.16476008,18724 -71935,COc1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1,0,0.33822948,7867 -71938,CC(C)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.13112839,21065 -71954,CC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1,0,0.47969744,3635 -71967,CCc1ccc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.5273601,2729 -71976,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1,0,0.53325355,2632 -71979,CC(C)Cc1ccc(C(C)C(=O)Nc2ncccn2)cc1,0,0.17315438,18059 -71986,COCCNC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.16025765,19060 -71993,O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccncc1,1,0.8284472,216 -72002,O=C(O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.20441982,15621 -72047,CC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1,0,0.21715304,14669 -72074,O=C(O)CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1,0,0.19088635,16678 -72086,COc1ccccc1Nc1nc(N)nc(CN2CC(C)CC(C)C2)n1,0,0.37239644,6568 -72090,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.12747407,21285 -72101,O=C(O)C1CCCCC1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.18950504,16781 -72109,CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.4675206,3883 -72142,Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1,0,0.14381501,20225 -72146,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1,0,0.51178175,3027 -72155,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.16356461,18810 -72172,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1OC,0,0.27901253,10684 -72179,CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(=O)O)C2SC1,0,0.069805235,23565 -72182,O=c1[nH]ncc(NCc2ccc(Cl)cc2)c1Cl,0,0.39824662,5747 -72191,O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(O)cc1,0,0.17165123,18160 -72202,COC(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.3989666,5723 -72214,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])cc1OC,0,0.34571087,7565 -72234,COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1cccc(C(=O)O)c1,0,0.3309912,8177 -72249,O=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCC1,0,0.1586045,19163 -72262,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)[nH][nH]c1=O,0,0.23295456,13576 -72276,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.6005191,1700 -72294,COc1cc(C)c(S(=O)(=O)N2CCOCC2)c(C)c1C,0,0.29667354,9745 -72304,Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)cc1,0,0.16263376,18892 -72318,NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1,0,0.30102766,9526 -72325,COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O,1,0.89251685,91 -72337,COc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)cc1,0,0.34150875,7732 -72351,COc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)cc1OC,0,0.5238315,2795 -72354,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1,0,0.57621294,2010 -72356,CCn1cc(-c2cc(C(=O)O)on2)c(C)n1,0,0.09812517,22757 -72399,COc1ccc2cc[nH]c2c1,0,0.29571465,9791 -72400,Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1,0,0.24078493,13045 -72421,CC(C)CC(=O)NC(NC(=O)CC(C)C)c1cccc([N+](=O)[O-])c1,0,0.2222163,14337 -72432,Cc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1,0,0.20493464,15578 -72436,Cc1ccn2cc(-c3cccc(NS(C)(=O)=O)c3)nc2c1,0,0.4336053,4758 -72458,C/C(=N\NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C,0,0.27115723,11151 -72465,CC1CC(C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1,0,0.23983985,13130 -72467,C=CCSc1nc(C)c(CC(=C)C)c(=O)[nH]1,0,0.14505138,20128 -72506,O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.68321455,891 -72515,COc1cc(N2CCCC2)c(OC)cc1C=O,0,0.34841347,7438 -72526,COC(=O)COc1ccc2cccc(-n3cnnn3)c2c1,0,0.21535607,14795 -72550,CCOc1cc(CNCC(C)C)cc(Cl)c1OCc1ccccc1,0,0.35356012,7228 -72555,COc1ccc(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.33530506,7994 -72556,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1,0,0.34622192,7544 -72570,O=C(Cc1c(F)cccc1Cl)Nc1nc2ccccc2s1,0,0.4369486,4665 -72622,CCCCN(CCCC)c1ncnc2nc[nH]c12,0,0.32768178,8312 -72633,O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.23574604,13384 -72635,Brc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1,0,0.3510778,7334 -72636,NC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1,0,0.08796664,23110 -72642,CC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1O,0,0.45547363,4187 -72649,CC(C)Oc1ccc(CCc2nnc(SCC(=O)O)n2-c2ccccc2)cc1,0,0.12687163,21323 -72703,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1,0,0.21538618,14792 -72714,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.46377832,3983 -72743,CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1,0,0.39398658,5873 -72760,COc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1,0,0.350053,7375 -72762,COc1ccccc1C(=O)Nc1ccccc1C(=O)N1C(C)CCCC1C,0,0.3467825,7511 -72768,Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1,1,0.4685617,3857 -72778,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1,0,0.11124403,22161 -72791,C/C(=N\Nc1ccccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.5176967,2914 -72807,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1=O,0,0.2761824,10837 -72824,Cc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.34822667,7450 -72851,COc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1,0,0.19379337,16460 -72858,CCCC(C)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.11497342,21972 -72870,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1ccco1,0,0.17723855,17733 -72878,COCCSc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.31817243,8720 -72884,CCNC(=O)c1ccccc1SCc1ccccc1,0,0.23428112,13493 -72890,CCc1cc(=O)oc2cc(C)cc(OCC(=O)C(C)(C)C)c12,0,0.33886853,7853 -72891,COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1,0,0.39114547,5962 -72899,O=C(CCC(=O)OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.23893425,13181 -72904,Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2Br)cc1,0,0.19680816,16240 -72927,CNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2F)C1=O,1,0.2970149,9727 -72936,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1=O,0,0.90359575,78 -72943,O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1,0,0.46369547,3985 -72981,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,0,0.5724526,2070 -73033,CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1,0,0.15634844,19339 -73060,CCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.18399943,17212 -73063,O=C(O)/C=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C/C(=O)O)CC2)CC1,0,0.39551085,5833 -73072,COc1cccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1,0,0.36678436,6791 -73111,CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.2651319,11501 -73125,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1,0,0.18796802,16907 -73138,Cc1cccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.3176984,8742 -73152,CCOc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.4850547,3532 -73155,Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])no1,0,0.22346367,14259 -73179,COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O,1,0.48185048,3583 -73183,COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC,0,0.43690693,4668 -73186,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(F)c1,1,0.1741518,17981 -73187,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O,0,0.56266856,2202 -73204,CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.2853297,10325 -73211,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(O)C1,0,0.20634964,15470 -73247,Nc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.19643229,16272 -73254,COc1ccc(CCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1,0,0.32521787,8412 -73260,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,0,0.32773426,8311 -73274,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.25654078,12048 -73279,CCOCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.23165245,13666 -73317,CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1,0,0.37845322,6352 -73318,O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2ccccc2)CC1,0,0.3204695,8611 -73343,Cc1cccc(N)c1-c1c(C)cccc1N,0,0.60242635,1676 -73347,N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1,0,0.7155054,686 -73360,COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.18826093,16884 -73362,O=C(Nc1ccccc1Cl)c1ccccc1,0,0.33757806,7893 -73388,O=C1NC(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N1,0,0.57035,2098 -73402,CCCCSc1nc(O)cc(=O)n1CC,0,0.18954933,16777 -73404,O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.20932092,15231 -73417,Cc1ccc(CSCC(=O)Nc2ccccc2F)cc1,0,0.1424993,20316 -73418,CC(SCc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.16887984,18394 -73420,COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1OC,0,0.18921909,16802 -73432,CC(=O)NCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.26670918,11405 -73436,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.3576505,7095 -73446,CCNc1nc(NCC)nc(SCC(C)=O)n1,0,0.23365334,13526 -73470,CCOCCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.15506534,19437 -73473,CCOc1ccc(OCC)c(NC(=O)CSCCc2ccccn2)c1,0,0.109245546,22253 -73489,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1,0,0.3240537,8464 -73490,O=C(O)CC(CC(=O)Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.08329778,23263 -73492,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.58260703,1929 -73494,CC(=O)Nc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1,0,0.18837978,16871 -73498,CCCn1c(=O)c(C(=O)OCC)c(O)c2cc(Br)ccc21,0,0.40986437,5410 -73515,CCCCN(CCCC)CCCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1,0,0.39207047,5930 -73516,CCCCN(CCCC)CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1,0,0.39207047,5931 -73537,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Cl)cc2Cl)NC(=S)N1,0,0.70216054,768 -73538,O=Cc1c(C(=O)O)n(Cc2ccccc2Cl)c2ccccc12,0,0.4935178,3374 -73549,CCCCN(CC)Cc1ccc(CNC(=S)Nc2c(C)cc(C)cc2C)o1,0,0.39372703,5878 -73550,Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.33172202,8137 -73552,COc1ccc(C2CCCN2C(=S)Nc2cccc(C)c2)cc1OC,0,0.40371996,5578 -73556,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(Cl)c2)cc1OC,0,0.40563315,5521 -73565,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.1869623,16982 -73577,CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1,0,0.16092739,19015 -73580,COc1ccc(Cl)cc1C(=O)NC(C)C,0,0.26327822,11636 -73588,COc1cc(/C=C/C2=CC(C)(C)NC(=S)N2)cc(OC)c1OC,0,0.66418827,1055 -73593,CCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.23176464,13653 -73632,Nc1nc2c(Cl)cc(Cl)cc2s1,0,0.3451302,7584 -73658,CN(C)c1nc(N/N=C/c2ccccc2O)nc(Nc2ccc(F)cc2)n1,1,0.8096746,282 -73675,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1)OC,0,0.23823439,13225 -73689,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)cc1,0,0.48642144,3505 -73721,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.30482495,9335 -73734,CCOc1cccc(-c2cc(C(=O)NN)[nH]n2)c1,0,0.3291198,8250 -73746,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4Cl)c(Cl)c1=O)(C3)C2,0,0.23513293,13432 -73755,CCCCc1nnc(NC(=O)COC)s1,0,0.16637692,18593 -73769,Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1,0,0.3456061,7569 -73783,CCOC(=O)c1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1,0,0.38859037,6038 -73784,C/C(=N\N=C1/NC(=O)C(C)S1)c1ccco1,0,0.27168867,11114 -73793,CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1,0,0.21656981,14722 -73799,CC1=C(c2ccc(C)cc2)[N+](=O)C(C)(C)N1[O-],0,0.19283815,16532 -73812,CCNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,0,0.46630615,3911 -73814,COc1ccc(C2(C(=O)Nc3ccc(C)cc3)CCOCC2)cc1,0,0.32011408,8630 -73842,CCCCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.29866928,9651 -73848,CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1,0,0.43498585,4719 -73852,Cc1cc(=O)c2ccccc2n1Cc1ccccc1,0,0.4754236,3720 -73853,COCCNC(=O)c1c(C)cc(C)cc1C,0,0.24295133,12917 -73856,Cc1cccc(NC(=S)NCc2cccs2)c1,0,0.32230645,8542 -73864,CSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.5756629,2017 -73865,CCCc1c(C(=O)OCC)sc(N)c1C#N,0,0.36059177,6989 -73868,COCCNC(=O)c1ccccc1NC(=O)Cc1ccccc1,0,0.2250706,14143 -73874,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,0,0.4287505,4876 -73888,Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.33217144,8116 -73907,CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.30005464,9566 -73908,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S,0,0.17395808,18001 -73938,Cc1c(Br)ccc(NC(=O)c2ccccc2[N+](=O)[O-])c1C,0,0.39864632,5735 -73946,Cc1cc(Br)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1C,0,0.49307767,3384 -73948,C#CCN1C(=O)C(O)(CC(=O)/C=C/c2ccco2)c2ccccc21,0,0.723475,644 -73979,Cc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.34834448,7443 -74040,COC(=O)c1cccc(NC(N)=S)c1,0,0.26625842,11436 -74042,CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.06823724,23589 -74046,COc1ccc(NC(=O)CSc2nnnn2C)c([N+](=O)[O-])c1,0,0.26604736,11452 -74048,O=C(Nc1ccc(Cl)c(Cl)c1)N1N=CCC1c1ccccc1,0,0.2626755,11673 -74050,CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1,0,0.6132657,1561 -74051,CCNC(=O)Nc1ccccc1C(=O)OC,0,0.15132685,19680 -74056,COC(=O)Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.10451171,22447 -74068,COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1,0,0.43197334,4803 -74084,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1,0,0.2155918,14783 -74085,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1OC,0,0.25860053,11924 -74089,CCOc1ccc(N2C(=O)C3C(c4ccc(O)cc4)NC(CCSC)(C(=O)OC)C3C2=O)cc1,0,0.23555775,13402 -74093,O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)C1CC1,0,0.08727942,23142 -74101,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1COc2ccccc2O1,0,0.19644219,16270 -74108,CCC(C)NC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.16019988,19061 -74110,CCCN1C(=O)CSC1=Nc1ccccc1,0,0.19382824,16458 -74116,COCCNC(=O)C(=O)NNC(=O)COc1ccc(OC)cc1,0,0.16063869,19034 -74182,CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN,0,0.8097649,281 -74187,NS(=O)(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.23536357,13418 -74189,COc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1,0,0.20266838,15760 -74192,CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccccc2)c1,0,0.53607655,2585 -74205,CC(C)(C)NC(=O)C(=O)NCc1ccccn1,0,0.13593237,20745 -74235,Cc1ccc(S(=O)(=O)N(CC2CO2)c2ccccc2[N+](=O)[O-])cc1,0,0.5273072,2730 -74253,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.35189235,7296 -74254,Nc1ccc2c(c1)Nc1ccccc1CC2,0,0.62164503,1476 -74257,CCCCCc1ccc(-c2nnc(N)s2)cc1,0,0.3454437,7576 -74295,O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.2134378,14931 -74304,CSc1nc(C)cc(Oc2ccc(=O)[nH]n2)n1,0,0.38465652,6161 -74306,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2)CC1,0,0.20169403,15833 -74312,O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.24949884,12502 -74316,CCOC(=O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21,1,0.6156199,1537 -74322,CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1,0,0.18664631,17003 -74331,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.26709503,11377 -74338,O=C(O)c1ccc(CSc2ccccn2)cc1,0,0.18618247,17047 -74348,Cc1ccc(C)c2nc3sc(C(=O)O)cc3cc12,0,0.54453063,2459 -74370,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccccc2C)cc1,0,0.22482608,14167 -74377,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cccs1,0,0.3012603,9512 -74388,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.13235381,20986 -74416,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.22733355,13968 -74426,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccccc2[N+](=O)[O-])C1,0,0.46941918,3836 -74428,O=C(NCCO)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.16458705,18740 -74432,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccco1,0,0.395879,5822 -74459,O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc2[nH]1,0,0.23462926,13467 -74466,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.15166034,19662 -74469,O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.2753025,10884 -74470,CCc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.23737219,13291 -74503,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,0,0.27198136,11098 -74505,COc1ccc(C)cc1S(=O)(=O)Nc1ccncc1,0,0.31971094,8651 -74506,COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.2423472,12959 -74510,C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.40371254,5580 -74516,COc1ccc(-c2nc(-c3ccccn3)no2)cc1,0,0.2682092,11309 -74522,COCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24159354,13004 -74536,CC(C)CNC(=O)C(=O)NNC(=O)c1ccco1,0,0.1696687,18331 -74559,COCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.5848835,1893 -74593,COc1ccccc1C(=O)Nc1ccc(Br)cc1C,0,0.42733076,4918 -74621,CCN(CC)S(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1,0,0.3391482,7845 -74665,COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.4233931,5019 -74668,Cc1occc1C(=O)NNC(=O)c1ccccc1C(=O)O,0,0.1731523,18060 -74672,C#CCSc1[nH]c(=O)cc(C)c1C#N,0,0.2868735,10243 -74683,CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23436391,13486 -74694,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.20347282,15693 -74700,COCC(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.084098235,23234 -74702,COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)c1,1,0.7669503,433 -74705,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.27166775,11115 -74706,O=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1,0,0.24682806,12673 -74728,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1,0,0.29914492,9612 -74756,COCCNC(=O)c1cc2sccc2n1C,0,0.23279832,13585 -74773,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(O)cc1)C(=O)N(c1ccc(O)cc1)C3=O,0,0.7775179,395 -74775,Nc1ccc(Br)cc1C(NCC(=O)O)c1ccccc1,1,0.33267272,8093 -74781,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.20647836,15462 -74791,CCOC(=O)Cc1nnc(NC(=O)C2CCCCC2)s1,0,0.16484559,18718 -74799,O=S(=O)(Nc1ccccn1)c1cccs1,0,0.28318325,10443 -74805,COc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.17625166,17817 -74841,CCc1ccc2nc3sc(C(=O)O)cc3cc2c1,0,0.44850913,4374 -74855,COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1,0,0.25845894,11939 -74882,O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.19795708,16144 -74883,Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,0,0.275989,10852 -74885,Fc1cc(F)c2nc(N3CCCC3)sc2c1,0,0.34303707,7661 -74890,CCOc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1C,0,0.22784288,13929 -74901,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O,1,0.7618134,447 -74916,CCOc1cc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O,0,0.4347022,4725 -74917,C[C@H]1C(=O)N(C)CCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.13660353,20704 -74934,CC(NC(=O)c1cc(F)c(F)cc1Cl)c1ccncc1,0,0.3135669,8935 -74937,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.2766622,10816 -74957,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1,0,0.31168696,9020 -74962,CC(C)COc1ccc(C/C(N)=N/n2cnnc2)cc1,0,0.17246096,18105 -74965,CCOC(=O)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.22742048,13962 -74975,Cc1cccc(CCN(CC(=O)NC(C)(C)C)C(=O)c2csnn2)c1,0,0.16802198,18460 -74978,O=[N+]([O-])c1ccc2nc(CCCO)[nH]c2c1,0,0.36348546,6899 -74993,CC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.23446041,13481 -75004,COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(O)c1,0,0.22631533,14048 -75011,COc1cccc(CC2(CO)CCCN(S(=O)(=O)N(C)C)C2)c1,0,0.08440724,23224 -75016,CC1CCCCN1C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.09056336,23035 -75048,O=C(c1ccc(Cl)cc1)N1CCn2c1nc1ccccc12,0,0.27810574,10731 -75072,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1,0,0.14359112,20243 -75104,O=C(NCCc1ccccc1)c1ccc2nccnc2c1,0,0.24468613,12812 -75111,Cc1cc(C)cc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.26791495,11330 -75113,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.27288768,11035 -75132,CCCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O,0,0.1692864,18364 -75141,CC(C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.2514907,12380 -75152,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.46653712,3906 -75156,CCC(C(=O)Nc1nc(C)c(C(=O)OC)s1)c1ccccc1,0,0.18475693,17153 -75170,Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1,0,0.280449,10601 -75191,Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc([N+](=O)[O-])cc1,0,0.3756583,6456 -75195,CCc1cc2cc(C)c(C)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.40410423,5565 -75197,CC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1,0,0.3356635,7971 -75225,O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.18242955,17329 -75230,COc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1,0,0.17458372,17945 -75234,C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C,0,0.6759206,955 -75266,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,0,0.19126788,16648 -75288,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(F)cc1,0,0.21935369,14530 -75289,COc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1,0,0.1439248,20215 -75300,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.36069286,6983 -75312,Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.26866737,11280 -75318,O=C(O)CCC(=O)N1CCCC1,0,0.151979,19637 -75325,COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1,0,0.51651543,2932 -75326,COCC(C)NC(=O)Cc1ccc(Cl)cc1,0,0.231422,13689 -75346,O=C(O)CCNC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.21469377,14838 -75371,Cc1nc(N(C)C)c2sc(=S)n(-c3ccccc3)c2n1,0,0.58577245,1888 -75375,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O,0,0.5553313,2310 -75382,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19716217,16204 -75387,C=COCCNC(=S)Nc1ccccc1,0,0.4902316,3441 -75388,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.2909056,10048 -75392,O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1cccnc1,0,0.12411586,21481 -75413,CCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2,0,0.31494194,8876 -75416,CN(C(=O)NC1CCCCC1)c1ccccc1,0,0.22708295,13989 -75418,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.12716441,21303 -75436,COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccccc2OC)cc1,0,0.25589886,12097 -75438,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl,0,0.29554203,9796 -75446,COc1ccc(-n2nc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1,0,0.3595157,7032 -75463,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(F)cc1,1,0.1481508,19897 -75482,COc1ccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)cc1,0,0.1162402,21915 -75486,Cc1ccccc1CS(=O)(=O)CCC(=O)O,0,0.1816902,17395 -75489,CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)c(OC)c3)c2c1C,0,0.48085073,3610 -75501,Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(C)c3C)C2=O)c1,0,0.42782632,4904 -75505,CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.15461119,19462 -75526,Cc1cccc(NC(=O)N2CCCC2)c1,0,0.23265296,13596 -75527,Cn1c(=O)c2c(ncn2CCc2ccccc2)n(C)c1=O,0,0.1873437,16952 -75553,O=C(Cn1c(=O)oc2ccccc21)N1CCOCC1,0,0.07654111,23428 -75558,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(OC)c3)ccc21,0,0.32648686,8357 -75567,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccco1,0,0.2041771,15640 -75596,O=C(O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.18652561,17013 -75602,Cc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1,0,0.55160934,2367 -75607,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccnc1,0,0.15217213,19618 -75617,CC(C)(C)NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.15414989,19491 -75636,CCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.28068593,10591 -75640,N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cc3ccccc3o2)n1,0,0.5193907,2873 -75674,C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2,0,0.4657691,3932 -75678,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2C)c(C)c1,0,0.50680935,3110 -75680,O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1,0,0.2721935,11086 -75683,COc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1,0,0.32412225,8461 -75694,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2C)cc1,0,0.31005657,9096 -75701,O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,1,0.616094,1530 -75715,COc1ccccc1OCc1ccc(C(=O)NCC(C)C)o1,0,0.23598543,13371 -75719,CC(=O)c1ccccc1OC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.11408423,22013 -75738,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.3695562,6680 -75746,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1,0,0.38159424,6254 -75750,COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1,0,0.80571,291 -75759,O=C(O)c1ccccc1SCc1cn2cc(Br)ccc2n1,0,0.1797381,17543 -75773,S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc(Cl)cc1Cl,0,0.459659,4087 -75774,Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12,0,0.52253073,2821 -75775,CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(CC)CC1,0,0.104827344,22435 -75777,O=c1[nH]c(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccc(Cl)cc3)c12,1,0.41323268,5309 -75796,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1,0,0.48611182,3510 -75797,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)cc1,0,0.15233405,19610 -75802,CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1,0,0.7288412,613 -75823,Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl,0,0.24797982,12600 -75826,Cc1c(C(=O)Nc2ccc(F)cc2)cn2c(nc3ccccc32)c1C#N,0,0.72153825,650 -75843,COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC,0,0.8227705,234 -75844,Cc1cccc(-n2c(O)c(/C=C3/C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=O)c1,1,0.82457507,227 -75859,Cc1cccc2cc(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)c(Cl)nc12,0,0.7406108,560 -75894,Cc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)c1,0,0.68065697,902 -75907,CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2ccccc2)n1,0,0.56373066,2184 -75911,COc1ccc(NC(=O)CC2SC(=NCC3CCCO3)NC2=O)c([N+](=O)[O-])c1,0,0.2029624,15728 -75938,CC(C)N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.44229743,4544 -75947,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.32962942,8232 -75967,COc1cccc(-c2csc(/C(C#N)=C/Nc3cc4oc5ccccc5c4cc3OC)n2)c1,0,0.7109195,711 -75994,CCC(C)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.0958065,22853 -76026,O=C(O)COc1ccc2oc3ccccc3c2c1,0,0.295001,9829 -76034,CCn1c2ccccc2c2nc3cc(C(=O)O)ccc3nc21,0,0.77421904,406 -76050,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)c3ccccc3)cc2)c1,0,0.255858,12101 -76055,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1,1,0.39862463,5736 -76069,COc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1F,0,0.31819695,8715 -76073,O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)cs1,0,0.4188439,5171 -76077,COc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1,0,0.6751102,961 -76103,NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1,0,0.2639525,11590 -76109,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1sc2cc(Cl)ccc2c1Cl,0,0.43121874,4820 -76122,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1Cl,0,0.35151348,7312 -76124,O=C(Nc1ccccc1F)Nc1ccccc1Br,0,0.3166354,8803 -76137,O=C(COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(Br)cc1,0,0.17552173,17868 -76143,CCc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1,0,0.4696992,3829 -76162,C/C(=N\NC(=S)Nc1cccc(C)c1)c1cc2ccccc2o1,0,0.5258301,2762 -76174,CC(C)n1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.47963616,3637 -76183,Cc1cc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)ccc1[N+](=O)[O-],0,0.19509445,16381 -76202,CCOc1cc2c(cc1/C=C(/C#N)c1ccc(C(=O)O)cc1)OCO2,0,0.40784281,5472 -76203,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)o1,0,0.18599653,17067 -76223,COc1ccccc1NC(=O)Nc1cccc(C(=O)O)c1,0,0.10442268,22456 -76252,COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1OC,0,0.6100395,1597 -76283,O=C(NCCc1ccccc1)c1cc(=O)c2ccccc2o1,0,0.28843442,10162 -76285,Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1,0,0.4645775,3961 -76297,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.34216753,7705 -76305,CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)OCCO2,0,0.21018836,15165 -76312,S=C(NCCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.34396642,7629 -76325,COc1ccc(OCCNC(=O)Nc2cc(F)c(F)cc2Cl)cc1,0,0.27651864,10824 -76336,CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.44675136,4427 -76338,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,0,0.18930873,16796 -76342,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C,0,0.63957065,1291 -76406,CN(Cc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.14418702,20192 -76407,COC(=O)C1CCN(C(=O)Cc2ccccc2OC)CC1,0,0.15038027,19741 -76417,COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.649129,1191 -76427,Cc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1,0,0.16928132,18367 -76433,CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1,0,0.2528805,12279 -76448,S=C(NCCCn1ccnc1)Nc1cccc(Cl)c1,0,0.5004596,3237 -76492,Cc1c(CCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.28985664,10090 -76494,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.21913315,14543 -76499,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1O,0,0.21260859,14988 -76518,O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3F)c2nc1=O,0,0.21912663,14544 -76531,CCCCc1nnc(NC(=O)C(C)Sc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.16028714,19058 -76544,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C,0,0.17322065,18056 -76545,COc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1,0,0.33645985,7946 -76555,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c1,0,0.4625061,4015 -76559,CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.3718756,6597 -76563,Cc1nc2ccccc2c(=O)n1NC(=O)CCC(=O)O,0,0.10990704,22220 -76569,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)cc1,0,0.19960596,16019 -76586,COc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.14976172,19787 -76604,Cc1cc(NC(=O)c2ccccc2O)nc(C)n1,0,0.5592652,2256 -76613,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccc(=O)[nH]1,0,0.1693128,18362 -76616,Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)no1,0,0.11617049,21922 -76620,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1Cl,0,0.14984855,19777 -76626,O=C(Nc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.3560232,7145 -76628,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)CC1,0,0.31693682,8789 -76638,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1,0,0.26452482,11544 -76663,Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3C)nc2n1,0,0.342418,7690 -76667,COc1ccc(CCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1OC,0,0.25252962,12300 -76671,CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.24782735,12612 -76680,Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1,0,0.5310309,2669 -76687,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.13884841,20547 -76694,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC,1,0.92806965,45 -76697,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.39680073,5796 -76716,CCC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O,0,0.06627349,23615 -76721,COc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.30384353,9392 -76725,CC(=O)Nc1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.21379617,14903 -76726,O=C(O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O,0,0.25457987,12173 -76731,COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1,0,0.24503827,12789 -76738,O=C(NCC1CCCO1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.19109593,16663 -76745,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccccc1,0,0.31347558,8946 -76750,Cc1ccc(OCCNC(=O)Cc2ccc(F)cc2)cc1,0,0.2232992,14273 -76776,Cc1ccnc(NC(=O)Nc2cccc(F)c2)n1,0,0.25656515,12046 -76783,CCC(CC)NC(=O)Nc1ccc(OC)cc1,0,0.2252897,14129 -76791,Cc1cc(C)nc(N(C#N)Cc2cccc([N+](=O)[O-])c2)n1,0,0.5466506,2434 -76813,CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,0,0.25267014,12291 -76822,CCN(CC)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.29251713,9961 -76826,Fc1ccc(NC(=S)N2CCc3ccccc3C2)c(F)c1,0,0.18830481,16878 -76833,CCOc1ccc(C(=O)NCCO)cc1,0,0.2607879,11790 -76851,CC1CN(C(=O)c2cccc(COc3ccccc3Cl)c2)CC(C)O1,0,0.17069009,18240 -76870,CCc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2,0,0.32825866,8288 -76879,Cc1cc(Br)cc2c1NC(=O)C2(O)CC(=O)c1ccco1,0,0.28335732,10436 -76895,CCCc1noc2c1C(c1cc(Br)ccc1F)C(C#N)=C(N)N2,0,0.38481435,6158 -76905,CCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N,0,0.34847,7434 -76919,COCCNC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.24297047,12916 -76926,O=C(Nc1ccc(Br)cc1)N1CCCCC1,0,0.23528641,13422 -76933,CCC(C(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccccc1,0,0.37536305,6474 -76937,Cc1cccc(C)c1OCC(=O)Nc1ccccc1C(F)(F)F,0,0.17291127,18073 -76947,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCC2,0,0.2735116,11000 -76958,COc1cccc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1,0,0.2842275,10380 -76979,O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1,0,0.13013786,21132 -77008,C=CCn1c(-c2cccc(OC)c2OC)n[nH]c1=S,0,0.22066653,14442 -77043,Cc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.4007019,5675 -77060,CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.34671792,7518 -77061,COc1ccc(C)cc1NC(=O)NCc1ccc(F)cc1,0,0.21099932,15112 -77082,CCOc1ccc(C(C)NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.2896938,10101 -77088,COc1c(Cl)ccc(Cl)c1C(=O)NC(=S)N1CCOCC1,0,0.2830847,10450 -77089,COCCNC(=S)Nc1ccccc1[N+](=O)[O-],0,0.42075536,5108 -77101,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1,0,0.28513637,10337 -77102,COCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C,0,0.31267333,8986 -77125,CC(C)(O)C(=O)NNC(=S)NCc1ccco1,0,0.24404563,12854 -77132,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc2c(c1)OCCO2,1,0.44206715,4549 -77138,COCCNC(=S)NCc1cccs1,0,0.38005358,6314 -77156,CCOc1ccccc1NC(=O)NCc1ccc(F)cc1,0,0.2171526,14670 -77157,COc1ccccc1NC(=O)Nc1cnccn1,0,0.23020926,13772 -77170,CCOc1cc(C(N)=O)cc(Cl)c1OCC,0,0.2602014,11816 -77193,CCOc1ccccc1-n1c(C)cc(C=O)c1C,0,0.44068813,4580 -77216,C=CCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.4433134,4510 -77234,CCOc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.4029831,5597 -77235,Cc1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)cc1,0,0.1749707,17917 -77254,CCNS(=O)(=O)c1ccc(NC(=O)CC(C)c2ccccc2)cc1,0,0.22354247,14254 -77257,COCCn1c(CCC(=O)O)ccc1-c1cccs1,0,0.21865593,14567 -77269,CCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1,0,0.15756577,19244 -77278,CCCCNC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2044793,15613 -77281,CCOc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.24004632,13109 -77283,CC(=O)N(c1ccc(Cl)cc1)c1cn(C(C)=O)c2ccccc12,0,0.42999795,4841 -77293,CCc1ccc(OCC(=O)NC(C)C)cc1,0,0.20392711,15657 -77307,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OCC)cc1,0,0.29769444,9694 -77311,COc1ccccc1CC(=O)NC1CCC(C)CC1,0,0.21146393,15063 -77320,CCNS(=O)(=O)c1ccc(CCC(N)=O)cc1,0,0.14022252,20458 -77321,C=CCNC(=S)NCc1ccccc1OC,0,0.35147166,7314 -77341,O=Cc1cn(CCC(=O)O)nc1-c1cccc(Cl)c1,0,0.4271037,4925 -77370,Cc1ccccc1NC(=O)N1c2ccccc2CC1C,0,0.30738667,9222 -77376,CC(C)CNC(=S)NNC(=O)CC(C)O,0,0.38153127,6260 -77388,CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC,0,0.16231954,18912 -77407,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O,0,0.16016622,19068 -77430,Cc1ccc(NC(=S)N2CCC(O)CC2)c(C)c1,0,0.13953006,20508 -77443,COCCNC(=O)Nc1ccc(F)cc1,0,0.18503712,17136 -77446,CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1N,0,0.21822546,14593 -77472,CSCCNC(=O)c1cccc(Cl)c1,0,0.24694642,12667 -77494,Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1,0,0.26654544,11417 -77501,CS(=O)(=O)c1nc2c(cc1C#N)CCCC2,0,0.33779958,7883 -77531,S=C(Nc1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,0,0.33449864,8016 -77533,Cc1ccc(C)n1NC(=O)c1ccccc1[N+](=O)[O-],0,0.37200695,6587 -77572,CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.4609234,4051 -77582,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(Cl)cc1,0,0.724018,638 -77590,CCOc1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2Cl)cc1,0,0.5511459,2375 -77592,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.127206,21302 -77609,CCN(CC)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CN(CC)CC)cc2)cc1,0,0.19963278,16016 -77638,CCOCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.17704865,17751 -77654,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1F,0,0.30747375,9217 -77655,CCOC(=O)C1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.31270286,8984 -77657,COc1ccccc1NC(=O)CCc1nc(-c2ccccc2F)no1,0,0.24231225,12961 -77667,CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.13098365,21078 -77673,COc1ccc(C)cc1NC(=O)NCc1ccco1,0,0.2081848,15321 -77680,COc1cc(NC(=O)COC(C)=O)cc(OC)c1OC,0,0.15768823,19232 -77685,COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1O,0,0.5604984,2242 -77688,CC(O)CNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.20104583,15892 -77703,COC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O,0,0.111643314,22138 -77709,Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C,0,0.29931647,9605 -77711,CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1,0,0.20569897,15523 -77726,Cc1ccc(O)c(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.4876183,3479 -77747,Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)c(C)c1,0,0.12722194,21301 -77760,CCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21,1,0.7939619,337 -77779,COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.5391084,2534 -77781,COc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.25771633,11981 -77784,COC(=O)c1ccc(N2CCCCC2)c(N)c1,0,0.22558899,14100 -77785,CC1(C)CC(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)N1,0,0.1910472,16667 -77790,CCOCCc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1,0,0.34734592,7488 -77792,CSc1ccccc1C(=O)NCc1ccc(C)cc1,0,0.18949148,16785 -77796,Cc1cccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)c1,0,0.22331338,14272 -77815,O=C(CNC(=O)c1ccccc1F)Nc1ccccc1C(F)(F)F,0,0.18152569,17407 -77821,O=C(c1ccccc1F)N1CCN=C1c1ccccc1,0,0.33985046,7807 -77836,c1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.6870092,873 -77837,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1,0,0.41644293,5235 -77840,CSc1ccc(CNc2nnnn2C)cc1,0,0.22114107,14416 -77848,CCCOc1c(Br)cc(C(N)=O)cc1OCC,0,0.30414256,9371 -77891,O=C(c1ccc(F)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.38090616,6276 -77895,CCSCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C,0,0.14375933,20229 -77899,COC(=O)c1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1,0,0.34172925,7725 -77958,O=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl,0,0.2572914,12001 -77979,CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,0,0.48626602,3507 -77983,CCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3,0,0.3100468,9097 -77991,CCCCC(=O)NNC(=S)NCc1ccccc1,0,0.37245727,6564 -78002,CN(c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1)S(=O)(=O)c1ccccc1,0,0.4632952,3995 -78005,Cc1ccc(NC(=S)N(C)CCc2ccccn2)cc1C,0,0.2990589,9618 -78008,CCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1,0,0.34592986,7555 -78009,CC(C)CC(=O)NNC(=S)NCc1ccco1,0,0.25668076,12034 -78014,CC(=O)Nc1cccc(-c2csc(N)n2)c1,0,0.29867992,9649 -78017,COc1ccc(CCNc2nc(-c3cccc(NC(C)=O)c3)cs2)cc1OC,0,0.48000655,3629 -78021,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(C)s1,0,0.41986808,5137 -78031,C=CCn1c(C(C)(C)C)nc2ccccc21,0,0.23415993,13497 -78041,O=C1c2ccccc2C(=O)N1CCC(O)C[N+](=O)[O-],0,0.26260954,11678 -78043,Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl,0,0.5056316,3132 -78046,CC(C)N(C(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(C)C,0,0.20229377,15789 -78074,CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.14366645,20235 -78083,CC1(C)CC(=O)c2cc(NC(=O)c3ccc(F)cc3)c(=O)oc2C1,0,0.3049777,9324 -78092,O=C(Nc1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.21253183,14995 -78132,Cc1cc([N+](=O)[O-])nn1CC(=O)c1ccccc1,0,0.3049539,9328 -78144,S=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1,0,0.42217937,5064 -78151,CC(C)OCCCNC(=S)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.27145582,11133 -78160,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1F,0,0.19752276,16176 -78199,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)CCCC1=O,0,0.16099273,19012 -78209,Cc1ccc(C)c(NC(=O)c2ccccc2NC(=O)C2CCCO2)c1,0,0.3571575,7111 -78214,O=C(NNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1Br,0,0.41067764,5393 -78216,Cc1cc(OC(=O)c2ccccc2Cl)ccc1N1C(=O)CCC1=O,0,0.3824371,6230 -78225,CN(C)/C=C(\C#N)S(=O)(=O)c1ccccc1,0,0.23724446,13297 -78255,COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.20472151,15600 -78277,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,0,0.33770826,7885 -78285,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.119655356,21714 -78290,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccccc1Br,0,0.09959181,22689 -78301,O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)NN1CCOCC1,0,0.19419006,16429 -78315,Cc1cccc(-c2noc(-c3ccoc3C)n2)c1,0,0.41749045,5207 -78326,CCc1cc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)cnc2s1,0,0.21166006,15047 -78329,CS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1,0,0.3780054,6368 -78346,COc1cc(NC(=S)N2CCCCC2C)c(OC)cc1Cl,0,0.19057374,16700 -78347,CCCCc1n[nH]c(=S)n1Cc1ccccc1,0,0.17589895,17839 -78348,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.21116485,15095 -78357,COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c(F)c1F,0,0.63375247,1352 -78377,CS(=O)(=O)c1cccc(NC(=O)C2CC2)c1,0,0.2629107,11653 -78385,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCOCC1,0,0.15876672,19152 -78397,CCCCSCc1cc(C(=O)O)oc1C(C)(C)C,0,0.11224909,22098 -78404,COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1,0,0.44835043,4379 -78443,COc1ccccc1C(=O)NC(=S)N1CCc2ccccc21,0,0.43515635,4713 -78462,CCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21,0,0.18877201,16839 -78496,Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3,0,0.15183167,19648 -78504,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,0,0.17426866,17971 -78507,OC1CCCN(C(=S)NCc2ccccc2)C1,0,0.34992033,7383 -78544,NC1=NS(=O)(=O)NC1c1ccc(Br)cc1,0,0.16653533,18581 -78549,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2,0,0.19878493,16085 -78550,COc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccc(C)cc3)nc2c1,0,0.6302545,1386 -78560,CCC(C)C(NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(OC)cc1)C(=O)O,0,0.15164208,19663 -78561,COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O,0,0.27867475,10703 -78570,COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21,0,0.6515963,1167 -78573,CCN(CC)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.3808005,6279 -78581,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1,0,0.22732763,13971 -78596,O=C(NNC(=S)NC1CCCCC1)c1ccccc1Cl,0,0.4296041,4853 -78604,Fc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1,0,0.28254625,10474 -78612,CCCCc1c(C)nc2ccc(C)cc2c1SCCC(=O)O,0,0.422337,5056 -78621,O=C1NC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)=NN2Cc1ccccc1,0,0.22048956,14456 -78637,Cc1c(OC(C(=O)O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.59625244,1757 -78645,CCOc1c(Br)cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1OC,0,0.43303105,4777 -78652,COc1cc(OC)cc(C(=O)NCCSC2CCCCC2)c1,0,0.20890126,15271 -78656,O=C(CN1CCc2ccccc2C1)Nc1ccc(F)cc1F,0,0.18149696,17411 -78670,CCOC(=O)CNC(=O)c1ccc(Br)s1,0,0.1843403,17185 -78677,CC(=O)Nc1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1,0,0.19056332,16701 -78703,COc1ccc(CC(=O)NCc2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.14493632,20138 -78718,CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1OC,0,0.3126911,8985 -78733,NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.110440746,22192 -78739,CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1,0,0.12740758,21289 -78744,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(OC)c1,0,0.16427547,18760 -78745,CCCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.26137704,11756 -78757,Cc1ccc(C)c(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1,0,0.6263321,1425 -78760,COc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1,0,0.4949975,3345 -78768,CCCCNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.23660612,13342 -78770,O=S(=O)(Nc1ccc(Br)cn1)c1cccs1,0,0.29418567,9872 -78772,O=[N+]([O-])c1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1,0,0.386416,6113 -78800,CCC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.35599753,7146 -78821,CCn1cc(S(=O)(=O)Nc2cc(F)ccc2C)cn1,0,0.25128737,12398 -78828,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc1,0,0.080909155,23325 -78839,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1,0,0.5116034,3032 -78853,COc1cccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.14598612,20063 -78894,CCOc1ccccc1NC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12,0,0.82103926,242 -78916,O=C(Cc1ccccc1[N+](=O)[O-])NC1CC1,0,0.23617364,13359 -78919,COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.17396735,17999 -78933,COc1ccccc1/C=C(/NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.2773317,10769 -78935,Cc1ccc(OCCCC(=O)NC(C)c2ccccc2)c(C)c1,0,0.25860506,11923 -78970,CCCCn1cnc2cc(C)c(C)cc21,0,0.37635803,6428 -78986,COC(=O)CCN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccn1,0,0.19592774,16310 -78990,COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1Cl,0,0.41215155,5347 -79008,O=C(O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.47268838,3775 -79019,Fc1ccccc1/C=C1\CCCC2=C1NC(=S)NC2c1ccccc1F,0,0.681331,899 -79021,CCN(CC)C(=S)NC(=O)c1ccc(F)cc1,0,0.35296807,7245 -79033,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17502557,17913 -79041,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1,0,0.2166558,14718 -79043,O=c1[nH]c(CSc2nnnn2-c2ccccc2)nc2ccccc12,0,0.30163974,9493 -79046,COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC1,0,0.16336302,18826 -79048,COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1OC,0,0.434717,4724 -79053,CCOc1ccc(S(=O)(=O)NC(C)C)cc1C(N)=O,0,0.19889992,16071 -79055,O=[N+]([O-])c1nn(-c2ccccc2)n(O)c1=NC1CCN(Cc2ccccc2)CC1,1,0.44000733,4591 -79093,Cc1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.09748119,22776 -79106,COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)cc1OC,0,0.45333633,4248 -79117,CCCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1,0,0.15749492,19252 -79119,CC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1,0,0.39242542,5913 -79145,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2cccc([N+](=O)[O-])c2)cc1,0,0.260964,11781 -79151,COc1ccc(NC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c1,0,0.5029779,3184 -79154,CC(NC(=O)c1cc(Br)ccc1Cl)c1ccccc1,0,0.31983054,8645 -79161,Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1[N+](=O)[O-],0,0.16869478,18409 -79162,Cc1cccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)c1,0,0.12570152,21384 -79184,COCCNC(=O)c1ccc(C)cc1C,0,0.21056977,15144 -79186,CCC(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1,0,0.2975011,9702 -79238,CCCNC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.15932414,19125 -79260,COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1,0,0.49051586,3435 -79262,COc1ccccc1CC(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.3950784,5849 -79277,CC(=O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2,0,0.24845058,12563 -79281,COc1cccc(N2CC(=O)N(c3cccc(OC)c3)CC2=O)c1,0,0.4269189,4928 -79290,COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c1,0,0.40234923,5623 -79298,CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F,0,0.2496397,12493 -79304,Nc1nc(CN2CCN(c3ccccc3)CC2)nc(Nc2ccc(Cl)cc2)n1,0,0.5279437,2721 -79314,CC(C)c1ccccc1OCCNC(=S)NC(=O)c1cccnc1,0,0.3369451,7912 -79315,CC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1C,0,0.34274536,7677 -79335,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1,0,0.47226378,3783 -79337,Cc1ccc2cc3c(nc2c1)N(c1ccccc1)CC3,0,0.6435287,1246 -79340,COc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O,0,0.5356998,2589 -79349,COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.17205782,18130 -79367,O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.29961136,9586 -79376,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccco1,0,0.2802765,10608 -79395,O=c1nc2sc3ccccc3n2c(=O)n1-c1ccc(Cl)cc1,0,0.59850377,1731 -79399,NCc1nc(-c2ccc(Cl)cc2)no1,0,0.09110085,23019 -79434,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.27016765,11208 -79435,CC(=O)N(C(C)=O)c1nc2nc(C)cc(C)n2n1,0,0.17371024,18018 -79438,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Br)CC3)cc21,0,0.16198921,18940 -79446,COc1ccc(OCCSc2nnc(C(C)NC(=O)c3ccccc3F)n2C)cc1,0,0.17852183,17632 -79462,COc1ccc(NC(=S)Nc2ccccc2Cl)cn1,0,0.3867561,6096 -79472,COc1cc(NC(=S)NN2CCN(C)CC2)cc(OC)c1OC,0,0.3462496,7539 -79480,O=C(Nc1cccc(O)c1)c1ccccc1[N+](=O)[O-],0,0.4991261,3262 -79486,Cn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.46997193,3822 -79497,CCOC(=O)c1ccc(NC(=O)COc2ccc(CNCCO)cc2OCC)cc1,0,0.16790564,18471 -79523,Oc1ccccc1-c1cc(C(F)(F)F)nc(-c2ccccc2)n1,0,0.47828937,3666 -79537,CN1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1,0,0.2990577,9619 -79561,COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC,0,0.76437116,439 -79583,COc1cc(C(=O)c2ccccc2Cl)c([N+](=O)[O-])cc1OC,0,0.5957642,1765 -79588,COc1ccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c2c1,0,0.29775035,9692 -79631,Cc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1,0,0.61291695,1565 -79647,O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.22831489,13901 -79658,O=C(N/C(=C/C=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.13575266,20758 -79661,O=C(NCC(O)CN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.19928849,16041 -79690,CCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.16526894,18681 -79701,O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccccc1Cl,0,0.14288329,20294 -79707,CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.44917977,4351 -79720,CCOc1cc(C=O)ccc1OCC(=O)NC(C)(C)C,0,0.33878532,7855 -79742,Cc1ccc(C)c(NC(=S)Nc2ncccc2C)c1,0,0.38056862,6291 -79747,Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1[N+](=O)[O-],0,0.43496135,4721 -79752,CC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1,0,0.41341797,5306 -79761,COc1ccccc1NC(=O)CN1CCN(c2ccccc2OC)CC1,0,0.17698036,17754 -79801,Cc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1,0,0.29149362,10019 -79807,CC(C)C(=O)Nc1ncc(Cc2ccccc2Cl)s1,0,0.23200236,13634 -79813,COc1ccc(N2CCN(C(=S)NCc3ccc(C)cc3)CC2)cc1,0,0.3450666,7588 -79831,Cc1ccc(SCCC(=O)Nc2ccccc2Br)cc1,0,0.3332235,8069 -79849,Cc1nn(CC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-],0,0.2208745,14431 -79856,OCC1CCCCN1C(=S)NCc1ccco1,0,0.3494408,7403 -79913,COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1,0,0.45156723,4294 -79915,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2)cc1,0,0.50048846,3236 -79945,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1,0,0.1501752,19753 -79948,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,0,0.3340898,8036 -79970,COc1cccc(NC(=O)N2CCCc3ccccc32)c1,0,0.3431388,7656 -79988,COC(=O)COc1ccc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC,0,0.120519646,21661 -80011,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-],0,0.14733185,19957 -80016,CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.2513269,12394 -80023,COc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.27210787,11089 -80038,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1cccc(Cl)c1,0,0.12666932,21334 -80041,CCNC(=S)N1CCC(n2cnc3ccccc32)CC1,0,0.3539996,7216 -80079,CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.08586543,23175 -80106,Cc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.67107815,992 -80114,O=C(CSc1ncccn1)NCc1ccc(Cl)cc1,0,0.22035791,14465 -80122,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.18764357,16930 -80144,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1C,0,0.19383816,16457 -80166,O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1,0,0.52300304,2811 -80167,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC,0,0.4012385,5667 -80174,CN1CCC(NC(=O)NC2CCCCC2)CC1,0,0.2249234,14156 -80182,CC(NC(=O)c1c(Cl)cnn1C)C1CCCO1,0,0.2125645,14991 -80183,O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc3C2)c1,0,0.38669968,6098 -80185,COC(=O)CCC(=O)N1CCOCCOCCOCC1,0,0.08346096,23255 -80206,Cn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.32058161,8609 -80238,CC1CCC(N(CCCN)Cc2ccco2)CC1C,0,0.28704044,10230 -80242,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccnc1,0,0.1797517,17541 -80248,CCCN(CCC)C(=O)Nc1ccc(F)cc1F,0,0.21815582,14602 -80262,CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(Cl)cc2)C1,0,0.41436553,5286 -80270,COc1ccc(NC(=S)Nc2cccnc2)c(OC)c1,0,0.25777665,11979 -80282,O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1,0,0.27687824,10798 -80295,CC(=O)Nc1nc2cccc([N+](=O)[O-])c2s1,0,0.3586034,7060 -80322,CC(C)(OC(=O)NC(=O)C(F)(F)F)C(C)(C)OC(=O)NC(=O)C(F)(F)F,0,0.2390527,13176 -80330,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.4368101,4671 -80374,COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1,0,0.8164008,260 -80381,CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19135964,16640 -80396,CC(C)OC(=O)CSc1nc(C(C)C)nc2ccccc12,0,0.2001832,15967 -80414,Clc1ccccc1C1=CC(c2ccco2)n2nnnc2N1,0,0.54234374,2492 -80429,CCOc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1,0,0.24031328,13086 -80441,O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.22167782,14386 -80444,COCCNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12,0,0.57936794,1969 -80448,COc1ccc(CNC(=O)COC(=O)c2ccco2)cc1,0,0.1375291,20640 -80455,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1,0,0.54556733,2445 -80459,Cc1ccc(NC(=O)Nc2ccc(F)cc2F)c(OC(F)F)c1,0,0.31753504,8753 -80463,CCCNC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.3696393,6677 -80470,COCCCNC(=S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1,0,0.7380263,571 -80475,CCc1cc2cccc(C)c2nc1SCC(=O)Nc1nonc1C,0,0.31121346,9043 -80506,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)o2)c([N+](=O)[O-])c1,0,0.36837512,6730 -80532,O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1Br)NCc1ccccc1,0,0.21511018,14811 -80535,C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c1O,0,0.840673,185 -80547,CCOC(=O)Cn1cc(C#N)c2ccccc21,0,0.2511289,12404 -80552,Cc1ccc(SCC(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1,0,0.30534086,9308 -80563,CCc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.49083933,3425 -80574,Fc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.21585125,14768 -80585,CCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.29567772,9793 -80603,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.27474654,10927 -80617,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.19321798,16502 -80635,CC(NC(=O)Nc1ccccc1F)C(C)(C)C,0,0.15211585,19622 -80646,COc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(OC)c1,0,0.13039649,21114 -80648,COc1cc(NC(=O)c2c(Cl)cnn2C)c(OC)cc1Cl,0,0.44327706,4513 -80655,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.4231606,5028 -80689,CCOc1ccccc1NC(=S)NCCc1ccc(F)cc1,0,0.36979088,6668 -80693,COC(=O)Cc1cc(=O)oc2cc(O)ccc12,1,0.13212825,21004 -80704,COc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.5011567,3226 -80720,Cc1c(NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2916047,10010 -80722,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C(C)(C)C)s3)C2)n1,0,0.38308898,6207 -80727,Cc1nnc(SCC(=O)N(C)C2CCCCC2)s1,0,0.1334305,20911 -80742,COC(=O)c1ccccc1NC(=O)NC1CCC(C)CC1,0,0.16769177,18487 -80759,CCOc1cc(Br)c(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC,0,0.23826651,13223 -80774,CCOCCCNS(=O)(=O)c1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1,0,0.30551362,9303 -80776,CCC(Oc1ccccc1)C(=O)NC1CCSC1=O,0,0.06950846,23571 -80794,CC(C)c1ccccc1NC(=O)Nc1ccc(F)cc1F,0,0.28397948,10398 -80805,COc1ccc(NC(=O)Nc2ccccn2)cc1OC,0,0.2584436,11940 -80819,COc1ccc(C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.4352957,4705 -80848,Cc1ccc(N=Nc2c(N)nn3c(N)c(C#N)c(C)nc23)cc1,0,0.6414946,1268 -80859,O=C1CSC(=Nc2ccccc2[N+](=O)[O-])N1,0,0.36252362,6919 -80868,COc1cccc(NC(=O)Nc2cnccn2)c1,0,0.26691008,11392 -80871,COc1cc(C(=O)NNC(=S)NCc2ccco2)cc(OC)c1OC,0,0.31120002,9044 -80881,Cc1ccc(S(=O)(=O)n2nc(C)cc2N)cc1,0,0.23997043,13114 -80903,Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)cn2)c1,0,0.43316564,4774 -80907,CCc1ccc(NC(=O)Nc2ccncc2)cc1,0,0.2584745,11935 -80910,CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)cc(C)c2)CC1,0,0.14919275,19832 -80934,CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.19937785,16032 -80958,COc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1OC,0,0.4855751,3519 -80971,O=[N+]([O-])c1ccc(Cl)cc1N1CCCC1,0,0.31172964,9016 -80993,Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.1860287,17063 -80995,O=C(NC(=S)NCC1CCCO1)c1ccccc1[N+](=O)[O-],0,0.21903758,14548 -81002,COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2cccnc2)c(F)c1,0,0.53054196,2673 -81035,N#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1,0,0.64711803,1216 -81046,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2scc(-c3ccccc3)n12,0,0.5130833,3003 -81047,CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1,0,0.47785124,3676 -81055,CC1=NCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.283084,10451 -81077,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.76160455,449 -81084,CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(OC)c1,0,0.5214798,2839 -81088,CCOc1ccc(N2C(=O)CN(CC(=O)OC)C2=S)cc1,0,0.07539241,23457 -81092,COc1cc(Cl)cc(C=O)c1OCC(=O)O,0,0.24612953,12725 -81099,Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c(O)c1,0,0.73504204,583 -81101,COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1C,0,0.41705626,5222 -81102,NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)c(Cl)cc1Cl,0,0.21119219,15091 -81113,COCC1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.061214488,23668 -81135,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)c1,0,0.26839483,11298 -81148,Fc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.39491376,5853 -81171,Cc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)c(C)c1,0,0.28900343,10140 -81194,CC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.08607616,23168 -81240,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(c2ccncc2)CC1,0,0.19758427,16171 -81242,COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)c(F)c1,0,0.396945,5792 -81254,CC(=O)N1CCCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1,0,0.43148807,4813 -81255,CCCS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.36082187,6974 -81266,COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cccnc2)cc1F,0,0.55647486,2298 -81270,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.40741333,5483 -81277,COc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1,0,0.1478825,19920 -81280,COC(=O)c1ccc(-c2noc(CN3CCCC(CNC(C)=O)C3)n2)cc1,0,0.047804154,23764 -81307,COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1,0,0.24452242,12822 -81320,CC(C)CN1CCN(Cc2cccc3ncccc23)CC1CCO,0,0.24367587,12875 -81328,COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)C(C)C,0,0.264383,11558 -81343,CC(CC(=O)O)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.15933038,19124 -81350,O=C(NCc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.2382909,13221 -81358,CCN(CC)S(=O)(=O)c1ccc(-c2csc(C)n2)cc1,0,0.33608264,7954 -81408,COc1ccc2c(c1OC)C(=O)N(c1ccc(O)cc1)C2=O,0,0.64600134,1226 -81460,COc1ccc(OC)c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.3687032,6716 -81519,CC1CC(C)CN(C(=O)CSCC(=O)O)C1,0,0.034026958,23791 -81523,CN(C)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.46227732,4019 -81526,Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.39798164,5760 -81529,Cc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1,0,0.29369828,9896 -81544,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cnc(C)s2)CC1,0,0.23788756,13249 -81589,Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccccc3)N3CCC[C@@]23C1=O,0,0.5490088,2405 -81590,COc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cccc(OC)c4OC3)N3CCC[C@@]23C1=O,0,0.4232642,5025 -81591,Cc1cc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)nn1C,0,0.26267785,11672 -81617,CCn1ccnc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1,0,0.23989181,13125 -81675,CC(C)NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.09772185,22767 -81699,CC(C)(C)NC(=O)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.19545041,16350 -81729,COc1c(C)cc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1C,0,0.35674384,7124 -81730,CSc1ncccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.11890337,21761 -81734,OCCC1CN(Cc2c(F)cccc2Cl)CCN1C1CCCCC1,0,0.1908586,16681 -81769,COc1cccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1,0,0.11946368,21731 -81775,COC(=O)c1cccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)c1,0,0.23270372,13593 -81845,CC1CN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CCN1C,0,0.478923,3654 -81853,COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)cc1F,0,0.37194097,6594 -81854,COc1cccc(C(=O)C2CCCN(Cc3ccc(OC)c(Cn4cncn4)c3)C2)c1,0,0.25061518,12426 -81861,COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(OC)c1,0,0.13863608,20570 -81871,COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1F,0,0.27285492,11040 -81872,COc1ccc(C(=O)C2CCCN(C(=O)Cn3nc(C)cc3C)C2)cc1F,0,0.18118729,17434 -81880,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2c(C)nn(CC)c2C)CC1,0,0.21572112,14776 -81888,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCOC)CC1,0,0.20212807,15797 -81904,COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)Cn2cncn2)c(F)c1,0,0.40289634,5600 -81921,Cc1cc(-c2nnc(CCC(=O)N(C)CCc3ccccc3)o2)no1,0,0.16157502,18966 -81944,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3OC)N3CCC[C@@]23C1=O,0,0.36430737,6872 -81980,COc1ccc(C(=O)C2CCCN(Cc3cnc(N4CCCC4)s3)C2)cc1OC,0,0.24832472,12574 -81994,CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)c1C,0,0.5010052,3228 -81996,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC(O)C1,0,0.14699875,19983 -82023,COc1ccc(/C=C/CN2CCCC(C(=O)c3cc(F)ccc3F)C2)cc1,0,0.4181652,5187 -82030,CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cn(CC)nc2C)cc1,0,0.41937438,5152 -82034,OCCC1CN(Cc2cccn2-c2nccs2)CCN1Cc1ccccc1,0,0.28597653,10288 -82037,CCCOC1CCCN(Cc2nc(-c3ccc(C(=O)OC)cc3)no2)C1,0,0.034001876,23792 -82116,COC(=O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)CC1,0,0.43965533,4597 -82135,CCOC(=O)C1(CCOC)CCN(Cc2ccc(COC)o2)CC1,0,0.17427932,17970 -82152,CC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(CCO)C2)CC1,0,0.13775797,20629 -82174,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)CC1,0,0.19509725,16380 -82193,OCCC#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.27164835,11117 -82220,COc1ccc(CN2CCCC(C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1,0,0.27358082,10993 -82223,COc1ccc(CCN(C)Cc2nc(-c3cnccn3)no2)cc1OC,0,0.3304639,8203 -82260,OCCCC1CCCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.100978576,22625 -82288,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2cccs2)C1,0,0.21447088,14848 -82309,COc1ncccc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.22181219,14371 -82327,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCCO2)CC1,0,0.13273297,20961 -82336,COc1c(C)cc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)cc1C,0,0.25135902,12392 -82435,CN(Cc1ccc(F)cc1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.40202805,5635 -82448,Cc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)s1,0,0.17716117,17737 -82465,COCC1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.24257721,12945 -82482,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1C,0,0.12188427,21586 -82486,COc1ccc(OC)c(CN2CCC(CO)(CCOc3ccccc3)CC2)c1,0,0.27652508,10823 -82491,CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)CN3CCCC3=O)C2)cc1,0,0.109222844,22254 -82500,O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC(O)C1,0,0.32662708,8353 -82563,OCCC1CN(Cc2ccc(-n3cccn3)cc2)CCN1Cc1ccccc1,0,0.23741417,13285 -82629,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.26807734,11319 -82635,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(SC)cc2)CC1,0,0.17015317,18295 -82643,COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1Cc2ccccc2C1,0,0.24479884,12802 -82741,COc1cccc(CC2(CO)CCCN(C/C=C/c3ccccc3OC)C2)c1,0,0.44961533,4341 -82750,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1,0,0.20719059,15405 -82766,COc1cccc(CN2CCN(C3CCN(c4ccccc4F)CC3)CC2CCO)c1,0,0.19534072,16362 -82802,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)c(F)c1,0,0.3114421,9030 -82808,Cn1cc(CN2CCC(O)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.47189143,3789 -82827,COc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cc1OC,0,0.37403083,6507 -82833,Fc1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1,0,0.077339984,23408 -82844,CC(C)N1CCN(Cc2cccc3c2OCO3)CC1CCO,0,0.11370432,22035 -82851,CSCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.2384766,13213 -82854,O=C(NCC1CCCN(Cc2ccccc2F)C1)c1cccc(C(F)(F)F)c1,0,0.20446546,15615 -82867,COc1ccccc1C(=O)C1CCCN(C(=O)c2cc(CC(C)C)nc(C)n2)C1,0,0.18856858,16859 -82884,COc1ccc(CC(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.23768306,13266 -82891,Cc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1,0,0.19711326,16210 -82899,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1,0,0.4095668,5426 -82917,CSCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.15451872,19463 -82920,CCn1ccnc1CN1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.5134872,2997 -82925,COc1ccc(-c2nc(CN3CCCCC3c3cccnc3)c(C)o2)c(F)c1,0,0.26434106,11563 -82936,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)c(OC)c1,0,0.09391196,22913 -82973,COCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.07989967,23346 -83033,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2ccoc2C)CC1,0,0.14455335,20173 -83057,COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1,0,0.33164224,8139 -83078,CCOC(=O)N1CCC(N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)CC1,0,0.20930126,15233 -83101,COc1ccc(/C=C/CN2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1,0,0.26435056,11561 -83114,COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,0,0.12581503,21379 -83140,COC1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1,0,0.23592187,13377 -83193,CCC(CC)N1CCN(CCc2ccccc2)C(CCO)C1,0,0.25979427,11847 -83225,CC1=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)OCCO1,0,0.23045464,13756 -83226,COc1cccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c1,0,0.2473231,12640 -83238,CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO,0,0.14464971,20166 -83260,COc1ccc(CC2(CO)CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.113387465,22053 -83274,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c1,0,0.20968245,15201 -83293,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.18046081,17485 -83320,CSc1ncc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1,0,0.27104348,11157 -83322,OCC1(CCCc2ccccc2)CCN(Cc2ccc(F)cc2)CC1,0,0.3076509,9211 -83341,COc1ccc(/C=C/CN2CCN(CC(C)C)C(CCO)C2)cc1,0,0.25755674,11988 -83353,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c(OC)c1,0,0.22109985,14420 -83357,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1Cc1ccc(F)cc1,0,0.20879358,15275 -83361,CCOc1ccc(CN2CCN(Cc3cnn(CC)c3C)CC2CCO)cc1,0,0.43762892,4653 -83403,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccccn3)N3CCC[C@@]123,0,0.2896014,10105 -83418,CN(Cc1cnn(C)c1)Cc1nc(Cc2ccccc2Cl)no1,0,0.17057133,18250 -83431,CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnccn2)cc1,0,0.4192735,5154 -83503,COc1ccc(OC)c(-c2nc(CN3CCCCC3c3cccnc3)c(C)o2)c1,0,0.28204283,10507 -83521,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1,0,0.45340395,4247 -83553,Cc1ccsc1C(=O)C1CCCN(Cc2cnn(C(C)C)c2)C1,0,0.18821128,16886 -83554,OCC1(Cc2cccc(F)c2)CCN(Cc2ccc3cccc(F)c3n2)CC1,0,0.31599227,8842 -83593,Cc1oc(-c2ccccc2Cl)nc1CN(C)C(C)c1ccon1,0,0.35202938,7287 -83655,Cc1ccccc1C1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1,0,0.2939845,9884 -83660,O=C(NC1CCc2ccccc21)c1cc(COc2ccc(F)cc2Cl)on1,0,0.5637475,2183 -83671,COc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c(F)c1,0,0.2406648,13053 -83677,COc1ccc(-n2cc(CN(C)CCO)c(-c3cccc(F)c3)n2)cc1,0,0.53343725,2628 -83699,COc1ccc(C(=O)C2CCCN(Cc3ccon3)C2)cc1OC,0,0.10282239,22528 -83744,CC(C)c1csc(CN2CCC(CO)(Cc3ccccc3)CC2)n1,0,0.2545513,12176 -83761,CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC)c3)C2)c1C,0,0.09972479,22680 -83817,Cc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1,0,0.3645407,6862 -83823,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.10731961,22341 -83835,Cc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.22053185,14451 -83848,COCc1c(CCl)cnc(C)c1O,0,0.7048863,747 -83873,CC1(C)CC2(CC(c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1,0,0.54287195,2483 -83881,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O,0,0.13923118,20524 -83889,CN(C)N=Nc1ccc(S(N)(=O)=O)cc1,0,0.39537522,5834 -83929,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.5911094,1820 -83931,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1,0,0.3086329,9157 -83939,CC(C(=O)O)n1ncc2ccccc2c1=O,0,0.12393574,21490 -83993,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)CC2CCCO2)cc1,0,0.13857633,20576 -84007,Cc1cc(C)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1,0,0.13419512,20872 -84010,COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1,0,0.43860722,4630 -84024,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c(OC)c1,0,0.21341626,14933 -84042,CCOc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(CC)C(=O)NCc2ccco2)cc1,0,0.17116383,18206 -84052,O=C(O)/C=C\C(=O)Nc1ccc(OC(F)F)cc1,0,0.28462404,10363 -84053,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3)cc2c1,0,0.47089857,3804 -84071,CC(=O)N/N=C/c1cc(C(C)C)cc(/C=N/NC(C)=O)c1O,1,0.80396193,294 -84082,Nc1nnc(-c2ccccc2F)s1,0,0.30571055,9297 -84083,COc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.5926098,1800 -84094,COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.20925885,15239 -84118,Cc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1,0,0.5487324,2408 -84134,CC(C)c1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1,0,0.13141882,21050 -84135,CCOc1ccccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O,0,0.20611309,15495 -84155,COC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1,1,0.31305978,8965 -84161,O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1,0,0.279189,10679 -84169,CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc2c1,0,0.2881494,10179 -84171,Cc1ccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1,0,0.22219317,14338 -84182,COc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC,0,0.50280815,3191 -84260,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3C)CC2)cc1,0,0.14914884,19836 -84271,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C,0,0.39280283,5904 -84287,CC(=O)Nc1cccc2c1C(=O)N(c1ccc(OC(C)=O)cc1)C2=O,0,0.43906403,4618 -84290,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.34236884,7694 -84297,O=c1oc2ccccc2n1Cc1ccccc1,0,0.28145865,10535 -84313,COC(=O)c1cc(C(C)=O)c(C)[nH]c1=O,0,0.16851987,18424 -84332,CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.31185037,9013 -84333,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C)s2)c1,0,0.23437679,13485 -84372,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1,0,0.34995934,7380 -84383,COc1ccccc1-c1nnc(SCC(=O)O)n1-c1ccc(C)cc1,0,0.116609685,21888 -84389,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,0,0.28607997,10279 -84393,O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.12582906,21376 -84400,COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.35556176,7167 -84412,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.222416,14327 -84417,Oc1ccccc1C1CC(c2cccs2)=NC(c2ccc(Cl)cc2)N1,1,0.8295945,212 -84422,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1,0,0.42874822,4877 -84430,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1,0,0.25615275,12082 -84463,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1OC,0,0.30370334,9398 -84471,Cc1cc(C)cc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)c1,0,0.12774009,21270 -84505,CCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1,1,0.311069,9049 -84514,Cc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1,0,0.20691273,15426 -84524,COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)CC2CCCO2)cc1,0,0.33615962,7952 -84528,O=C(Nc1ccccc1O)c1csc2c1CCCC2,0,0.39369872,5880 -84537,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1,0,0.21244301,15005 -84554,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccncc2)cc1,0,0.25558698,12114 -84556,CC(SC(=S)N1CCCC1)C(=O)O,0,0.16461056,18737 -84562,Cc1cccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c1C,0,0.021952108,23797 -84566,C=Cn1c(C(=O)O)ccc1-c1ccc(CC)cc1,0,0.17061876,18245 -84579,O=C(O)CCCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.15783128,19224 -84585,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1282777,21237 -84600,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1,0,0.2628083,11661 -84674,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.18074998,17469 -84680,CC(Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)C(=O)O,0,0.18239328,17335 -84689,O=C(O)c1cccnc1SC1CC(=O)N(c2ccccc2)C1=O,0,0.10912079,22259 -84710,O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O,0,0.36490303,6851 -84720,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)O)cc2)cc1,0,0.50575155,3130 -84725,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)c1C,0,0.4476006,4399 -84734,NS(=O)(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1,0,0.3854934,6145 -84735,Cc1cccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1,0,0.5147445,2965 -84745,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1,0,0.62230724,1469 -84748,CC1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.20712878,15409 -84762,CCCCC(NC(=O)c1cccc(Br)c1)C(=O)O,0,0.12414305,21479 -84815,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)ccc3[nH]c2=O)c1,0,0.58406097,1903 -84823,CCOC(=O)N1CCN(C(=O)C(C)N(c2ccccc2)S(C)(=O)=O)CC1,0,0.20025282,15962 -84828,O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1)OCCO3,0,0.37802547,6367 -84838,CC(C)CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.1849063,17142 -84863,Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.2424408,12954 -84865,CS(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.11755455,21838 -84881,Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c(C)n1,0,0.33055767,8200 -84894,O=C(NCCCO)c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.11567229,21945 -84898,CCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.15976205,19097 -84908,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.1539125,19511 -84910,O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1,0,0.65917313,1102 -84914,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1263202,21353 -84918,CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.1776849,17693 -84928,COc1cc(C(=S)N2CCOCC2)ccc1O,0,0.2612773,11759 -84935,COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.5182386,2903 -84938,CCOC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.17883436,17604 -84946,CC(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.18189465,17382 -84952,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.15261547,19591 -84968,Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1,0,0.54936975,2399 -84980,N#CCCCn1c(=O)oc2ccccc21,0,0.20106749,15889 -84987,COCc1cc(C)n(CC(=O)Nc2c(C)cccc2C)c(=O)c1C#N,0,0.38340476,6199 -84991,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1,0,0.11649188,21897 -84993,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.35270905,7263 -85012,Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1,0,0.6707019,996 -85026,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCCO1,0,0.2710074,11158 -85035,Cc1cccc(OCC(=O)NCC2CCCO2)c1C,0,0.14657757,20017 -85055,O=C(NCCCN1CCOCC1)c1sc2ccccc2c1Cl,0,0.23548847,13409 -85066,CC(C)(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,0,0.36391863,6888 -85085,Nc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.292577,9957 -85091,CC(C)CC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN,0,0.14814258,19900 -85110,COc1ccc(N(C2=NCCCS2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.515053,2960 -85147,C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccccc1,0,0.22893527,13846 -85151,Cc1occc1C(=O)N/N=C/C=C/c1ccccc1,0,0.63519454,1335 -85164,CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)O,0,0.25553757,12117 -85189,Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(C)o1,0,0.5908787,1825 -85193,C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.38348743,6197 -85198,Cc1sc2nc(SCC(N)=O)n(-c3ccccc3)c(=O)c2c1C,0,0.20067401,15928 -85209,CC(CNC(=O)c1ccc(N)cc1)NC(=O)c1ccc(N)cc1,0,0.24474613,12807 -85214,CC(=O)OCC12COC3c4ccccc4OC(C)(CC1C)C3C2C,0,0.29124078,10036 -85249,CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1,0,0.2503077,12446 -85252,COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1,0,0.21131445,15076 -85263,CC(=O)CC(=O)Nc1ccc(Cl)cn1,0,0.24002245,13112 -85280,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)NC(C)=C2C#N)cc1,0,0.4559251,4171 -85282,Cn1nnnc1SCC(=O)Nc1nc2ccccc2s1,0,0.20996293,15180 -85283,CCN(/C=N/S(=O)(=O)c1ccc(Cl)cc1)CC,0,0.41898468,5164 -85299,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl,0,0.11604686,21925 -85344,Cc1ccc(OCC(=O)NNC(=O)C2CCCO2)c(C)c1,0,0.10314616,22518 -85357,CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,0,0.2973249,9710 -85381,Cc1ccccc1OCC(=O)NNC=O,0,0.26325858,11638 -85387,COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.25147298,12382 -85419,Cc1cnc(NC(=O)CSc2nnc(N)s2)s1,0,0.20516312,15558 -85427,CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1,0,0.2346133,13470 -85444,CC(=O)N1N=C(N)SC1(C)C,0,0.29068238,10062 -85462,COc1ccccc1N1CCN(C(=O)CCC(=O)O)CC1,0,0.13659288,20706 -85463,O=c1ccn(-c2ccccc2)[nH]1,0,0.3068688,9248 -85475,Nc1nc(Cl)cc(-c2ccccc2)n1,0,0.38615716,6121 -85476,CCNC(=S)N1CCc2ccccc2C1,0,0.3046174,9342 -85478,O=C(Nc1nnc(-c2cccc(F)c2)s1)Nc1ccccc1F,0,0.56257486,2205 -85489,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.28361037,10419 -85496,C/C(=N\O)c1ccc2c(c1)OCCO2,0,0.29607806,9775 -85513,COc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1,0,0.21196161,15028 -85531,Cc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1,0,0.32804772,8296 -85537,COC(=O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.23565142,13392 -85554,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc([N+](=O)[O-])c1,0,0.10601732,22393 -85555,CCOc1ccc(NC(=O)Nc2nnc(CC(=O)NCc3ccccc3)s2)cc1,0,0.3175577,8750 -85563,Cc1occc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.34838495,7439 -85580,O=C(/C=C/c1ccccc1)NCc1cccnc1,0,0.22303143,14296 -85594,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCOCC1,0,0.29112703,10039 -85602,N#Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCC2,0,0.30177245,9489 -85606,Cc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.24522242,12779 -85620,CCOc1ccc(N=C2NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1,0,0.3552516,7177 -85640,NC(N)=Nc1nc2ccc(Cl)cc2c(=O)[nH]1,0,0.36226958,6933 -85655,Cc1nn(C)c(C)c1CCC(=O)O,0,0.09202786,22973 -85657,O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.13790141,20619 -85666,COc1cc(CN(C)C)cc(C=O)c1O,0,0.5980472,1736 -85673,O=C(O)CCn1ncc2ccccc2c1=O,0,0.15942094,19118 -85689,Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1[N+](=O)[O-],0,0.7440626,548 -85693,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1,0,0.54719603,2426 -85699,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C/c3cccs3)NC2=O)c1,0,0.38700426,6086 -85710,COc1cc(NC(=O)Cc2ccccc2)c(C(=O)O)cc1OC,0,0.17049797,18257 -85741,O=C(COc1ccc(Cl)cc1)NNC(=O)c1cccnc1,0,0.16607884,18621 -85742,C=CCO/N=C(/CCC)C1=C(N)CC(C)(C)CC1=O,0,0.27069983,11173 -85776,C=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.5622718,2211 -85778,CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O,0,0.6066736,1635 -85782,O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl,1,0.6946542,819 -85804,Cc1cccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1,0,0.52335954,2805 -85807,CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.58228534,1933 -85810,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.20327327,15706 -85828,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.35878897,7051 -85832,O=S(=O)(c1ccccc1)N(CC1CO1)c1ccccc1,0,0.38011956,6312 -85850,CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21,0,0.3210299,8591 -85871,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.41949096,5147 -85897,Cc1ccc(OCC(=O)c2ccccc2)c(N2C(=O)CCCC2=O)c1,0,0.3169747,8787 -85904,S=c1[nH]nc(-c2ccncc2)n1/N=C/C(Cl)=C\c1ccccc1,0,0.36702964,6782 -85917,COC(=O)C1=NNC2C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.1279119,21260 -85926,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1,0,0.41441506,5284 -85952,O=C(Cc1ccc(F)cc1)NCc1cccnc1,0,0.317712,8740 -85954,CN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1nccs1,0,0.21132158,15075 -85973,COc1cc(SC)ccc1C(=O)Nc1ccccn1,0,0.31841743,8702 -85984,CC(C)OC(=O)c1ccccc1C(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.5172874,2922 -85986,CCN(CC)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.49273005,3395 -85987,COC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccccc12,0,0.61271,1566 -85991,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccco2)C1=O,0,0.45545962,4188 -86008,Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C,0,0.31191057,9010 -86015,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.25088555,12416 -86039,CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O,0,0.402861,5601 -86048,CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(N)s2)nc1C,0,0.13797869,20610 -86049,Cc1n[nH]c(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.46337247,3993 -86067,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1,0,0.7665282,435 -86075,CCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.40378535,5575 -86122,Nc1nnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)s1,0,0.06515849,23634 -86147,COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.109110065,22260 -86188,CC(C)CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.13380264,20892 -86208,CC(C)C(=O)Nc1ccc(O)c(-c2csc(N)n2)c1,0,0.2897849,10096 -86216,COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)c1,0,0.29551682,9800 -86233,CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1,0,0.41291404,5319 -86246,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc(OC)c1,0,0.20192704,15808 -86274,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2,0,0.43524197,4709 -86277,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1,0,0.11219845,22103 -86281,Cc1cccc(-c2nnn(C/C(N)=N/O)n2)c1,0,0.24785016,12609 -86293,O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.38586465,6130 -86324,CSCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.20397288,15654 -86346,O=Cc1cn(CC(O)CN2CCCCC2)c2ccccc12,0,0.46990538,3825 -86347,CCOc1ccc(-c2nnc(-c3ccccc3F)o2)cc1,0,0.369186,6701 -86360,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C)n1,0,0.5359792,2587 -86362,Cn1cc(C=O)c2cc(F)ccc21,0,0.44965225,4340 -86385,Cc1[nH]c2ccccc2c1C(=O)CCl,1,0.8974395,83 -86396,COC(=O)CSc1[nH]c2ccc(Br)cc2c1[N+](=O)[O-],0,0.16170977,18956 -86403,O=c1c2ccccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2,0,0.3483279,7447 -86404,NC(=O)c1c(N)sc2c1CCC2,0,0.26948512,11240 -86456,CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3,0,0.61053956,1593 -86502,O=C(O)c1cc(Cl)nc2ccccc12,0,0.18031628,17500 -86506,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1,0,0.18646522,17016 -86521,CN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.18152131,17408 -86539,CCNC(=S)N1CCC(C(N)=O)CC1,0,0.27137572,11138 -86562,CC(c1ccccc1)c1nnc(N)s1,0,0.27825037,10723 -86589,CCOc1cc(C=O)ccc1OCC(N)=O,0,0.25014192,12464 -86594,COc1ccc2cc(S(=O)(=O)n3cnc(C)c3)ccc2c1,0,0.46294808,4004 -86608,Cc1ccc2nc(Cl)c(C#N)cc2c1,0,0.6494648,1186 -86622,COc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1OC,0,0.38703582,6085 -86629,Cc1cc(N)n(-c2nc3ccccc3s2)n1,0,0.22895242,13845 -86652,O=c1c2ccccc2[nH]c2ccc(F)cc12,1,0.5629696,2198 -86665,COC(=O)C1=NNC2C(=O)N(C3CCCCC3)C(=O)C12,0,0.09850876,22734 -86667,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.13397373,20884 -86686,COc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1,0,0.30970228,9118 -86710,COc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.350053,7376 -86715,O=C(CCc1ccccc1)NNC(=O)c1ccc(Br)cc1,0,0.23328207,13562 -86725,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F,0,0.17498158,17916 -86727,CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.2167288,14712 -86758,COc1cc(C(=O)Nc2cc(C)cc(C)c2)c(-n2cnnn2)cc1OC,0,0.5239738,2789 -86765,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1,0,0.14600593,20062 -86773,COc1ccc(CNc2nc3ccccc3n2C)c(OC)c1,0,0.31429768,8898 -86778,O=C(c1ccc(Br)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.3064554,9261 -86794,O=C(CSc1nnnn1-c1ccccc1F)NNC(=O)c1ccco1,0,0.13598955,20741 -86804,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.2704723,11187 -86824,CC1CN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)CC(C)O1,0,0.20758751,15367 -86892,CCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1,0,0.14008303,20472 -86934,Cn1c(-c2ccccc2)c(C=O)c2ccccc21,0,0.68986255,847 -86937,CCCCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.69235665,832 -86941,CNCC(O)CN(c1ccccc1)c1ccccc1,0,0.3470322,7501 -86948,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OC(C)C,0,0.4216672,5081 -86959,CC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C(C)C)c1,0,0.11627819,21913 -86972,COc1ccc(Nc2nc(N)nc(CSc3nc(C)cc(C)n3)n2)cc1,0,0.42952237,4855 -87040,CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,0,0.23158742,13671 -87058,CCC(OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1,0,0.16738863,18516 -87106,CCNc1nc(NC(N)=S)nc(NC(C)(C)C)n1,0,0.36920372,6699 -87143,O=C(NCc1ccco1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccco1,0,0.33589065,7961 -87149,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2)cc1,0,0.19677056,16247 -87169,CNC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.1520194,19634 -87187,CCOc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.14166564,20373 -87188,COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)n2)c1,0,0.5709756,2089 -87193,COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C(C)C)s2)CC1,0,0.08103743,23316 -87203,CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1OC,0,0.48249468,3573 -87207,CCOCCCNC(=S)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,0,0.43127042,4818 -87245,CCOC(=O)C1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1,0,0.21462624,14842 -87246,COc1cccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)c1,0,0.4841939,3543 -87257,Cc1ccc2nc(N3CCOCC3)c(C=O)c(=O)n2c1,0,0.5976693,1741 -87264,CC(SCc1ccccc1)C(=O)NCc1ccccn1,0,0.22123714,14410 -87280,CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21,0,0.66660434,1026 -87281,COc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)cc1OC,0,0.5938915,1785 -87282,Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2ccccc2F)CC1,0,0.22605734,14065 -87284,Cc1cccc(C)c1N1CCN(C(=O)N2CCOCC2)CC1,0,0.2847593,10354 -87339,C=COCCNC(=S)Nc1cccc(Cl)c1,0,0.45158517,4292 -87344,COC(=O)c1sc2nc(C)cc(C)c2c1N,0,0.58656436,1877 -87384,COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC,0,0.42583275,4954 -87424,O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccn1,0,0.6590815,1103 -87481,CCOC(=O)N/N=C\c1cccc(OC)c1,0,0.3249292,8427 -87486,Fc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,1,0.9061261,73 -87501,CCc1c(C)nc2c(OC)cccc2c1Cl,0,0.5963829,1753 -87509,Cc1c(C=O)c2ccccc2n1Cc1ccccc1F,0,0.60492224,1653 -87524,O=C(c1ccc(F)cc1)N1CCCC(c2ccccc2)C1,0,0.18798064,16905 -87527,Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2,0,0.63304245,1358 -87528,Nc1nc(-c2ccc(F)cc2)cs1,0,0.32855183,8278 -87529,Fc1ccccc1CSCc1nc2ccccc2[nH]1,0,0.29127192,10034 -87533,COC(=O)N/N=C/c1cccs1,0,0.44576168,4444 -87542,Cc1cc(C)nc(Oc2ccc(Br)cc2Br)n1,0,0.5136139,2992 -87560,Cc1cc(C)n(C(=O)CNC(=O)/C=C/c2ccccc2)n1,0,0.14198998,20354 -87571,Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1,0,0.6820218,895 -87581,CCOc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1,0,0.4187661,5177 -87594,CCn1nnc(-c2ccc(N)cc2)n1,0,0.17636636,17805 -87642,C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)N1CCCCC1,0,0.11562527,21948 -87658,COc1cc(-c2onc3ccc(Br)cc23)cc(OC)c1OC,1,0.7179549,672 -87662,N/C(=N\OC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.24116483,13029 -87668,C=CCc1cccc2cc(C(=O)NCCOC)c(=O)oc12,0,0.3037278,9397 -87670,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,0,0.455071,4200 -87676,COc1ccc(C2=Nc3ccc(C)cc3C(c3ccccc3)N2CC(=O)NN)cc1,0,0.52661717,2745 -87698,CCOC(=O)C(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(C)C,0,0.5907142,1829 -87702,CCCOc1ccc(N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.26536405,11492 -87707,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,0,0.33143127,8154 -87715,COc1ccc(Nc2nc(N)nc(CSc3nccn3C)n2)cc1,0,0.35759124,7098 -87716,COc1cc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)cc1Cl,0,0.61506945,1545 -87724,CCOC(=O)N1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1,0,0.19076319,16687 -87726,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,0,0.12177242,21591 -87739,COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.29873902,9644 -87747,CC(C)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.26062223,11798 -87766,COc1ccc(C(=O)NNC(=O)C(=O)NCc2ccccc2)cc1,0,0.23777376,13260 -87789,O=C(NCC1CCCO1)c1cc2ccccc2oc1=O,0,0.21131133,15077 -87801,COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.20512812,15563 -87806,CC(NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.1857007,17087 -87817,CCN(CC)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12,0,0.42695305,4926 -87822,COc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1,0,0.5016349,3212 -87826,Cc1cccc(C(=O)NNC(=O)c2ccc(Br)cc2)c1,0,0.30685478,9250 -87832,OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1,0,0.61844265,1502 -87846,NCCCNC(=O)c1ccc(/C=N/O)nc1,0,0.34654397,7523 -87873,Cc1ccc(OCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.34548503,7573 -87898,O=C(CN1CCC(NC(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2,0,0.13189799,21025 -87925,CC(C)(C)C(=O)Nc1nnc(-c2cccs2)s1,0,0.24822368,12577 -87935,COc1cc(-c2nc(=S)[nH][nH]2)cc(OC)c1OC,0,0.5740893,2050 -87943,COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncccn3)cc2)c1,0,0.42023918,5124 -87947,Cn1c(CNC(=O)OC(C)(C)C)n[nH]c1=S,0,0.09598251,22841 -87951,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.38805148,6052 -87954,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(F)cc1,0,0.28429082,10378 -87955,Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)cc1,0,0.19126442,16649 -87970,CCOc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1,0,0.66096675,1083 -87980,Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1,0,0.08459853,23218 -87984,COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC,0,0.45937017,4096 -87996,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.5166499,2930 -88002,Cc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1,0,0.37816027,6363 -88010,Cc1cccc(OCc2n[nH]c(=S)o2)c1C,0,0.2520348,12328 -88018,C=CC(=O)NC(C)(C)CCN1CCOCC1,0,0.34095338,7758 -88031,Cc1cc(NC(=O)c2ccc(Br)cc2)nc(C)n1,0,0.4798127,3631 -88034,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1,0,0.36794394,6745 -88068,O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl,0,0.5033435,3178 -88074,COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(CC5)C4C3=O)o2)cc1,0,0.50359136,3172 -88082,O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1,0,0.43805733,4643 -88121,CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1,0,0.45288637,4260 -88161,CCOc1ccc(C(=O)Nn2cnnc2)cc1OCC,0,0.14214896,20346 -88172,Cc1cccc(OCCCn2c(CO)nc3ccccc32)c1,0,0.42800024,4898 -88181,CC(NC(=O)Cc1cccs1)c1ccccc1,0,0.23213696,13626 -88188,CCc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1,0,0.14306453,20281 -88190,OC1CCCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)C1,0,0.24421154,12846 -88204,CC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1,0,0.49888745,3269 -88212,COCCNc1c(-c2ccc(OC)c(OC)c2)nc2ccc(Cl)cn12,0,0.6143544,1552 -88227,COc1cc(OC)c(-c2nc3ccccc3s2)cc1OC,0,0.7780407,394 -88232,Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.15157777,19666 -88247,CC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.43461588,4728 -88248,CC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1,0,0.42513028,4973 -88262,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Cl,0,0.46538162,3941 -88279,Cc1cc(N2CCCC(C(=O)Nc3cccc(Cl)c3)C2)n2ncnc2n1,0,0.3840062,6181 -88280,COc1ccc(NC(=O)C2CCCN(c3cc(C)nc4ncnn34)C2)cc1,0,0.35222468,7281 -88286,CCOC(=O)C(=O)Nc1cc(C)on1,0,0.1388029,20553 -88299,CC(C)NC(=O)CC(=O)NN=C1CCCCC1,0,0.19089998,16676 -88308,Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.16861373,18414 -88317,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccccc1Br,0,0.16942707,18351 -88332,Cc1ccn2cc(-c3cccc(NC(=O)C(C)C)c3)nc2c1,0,0.35140866,7319 -88344,CC(C)OCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.12684378,21325 -88353,Fc1ccc(-n2nnnc2-c2ccccc2Cl)cc1,0,0.40231904,5625 -88354,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,0,0.28038254,10604 -88356,Cc1cccc(NC(=S)N/N=C(\c2ccccc2)C(C)C)c1,0,0.37552956,6463 -88369,COc1cccc(NC(=O)N2CCC(n3nnc4ccccc43)CC2)c1,0,0.30565125,9300 -88371,CCCCC(=O)N(CCOC)c1nnc(-c2cccnc2)s1,0,0.1715073,18172 -88400,CC(O)c1nc2ccccc2n1CCCCOc1ccccc1,0,0.38191915,6241 -88407,O=C(CCN1CCN(CCO)CC1)Nc1ccc(Br)cc1,0,0.23856159,13207 -88435,COc1ccc(Cl)cc1NC(=O)CSc1nc2sccc2c(=O)[nH]1,0,0.17573422,17851 -88464,CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N,0,0.06633956,23614 -88473,Cc1nc2ccccc2c2nc(NC(=O)C(F)(F)F)nn12,0,0.344878,7598 -88501,COc1ccc2nc(/C(C#N)=C\c3ccc(C(=O)O)cc3)[nH]c2c1,1,0.6620494,1074 -88526,Cc1ccc(SCC(=O)Nc2cccc(C)c2)cc1,0,0.26063,11797 -88527,COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1,0,0.39573848,5825 -88583,CC(=O)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.12722595,21300 -88588,CCOC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.15397018,19506 -88610,Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3,0,0.50367546,3170 -88617,COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1,0,0.5565992,2297 -88630,Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1C,0,0.37710646,6408 -88636,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1,0,0.111412495,22155 -88653,Cc1cc(C)cc(NC(=O)c2c(C)nc3ccccn23)c1,0,0.4004148,5683 -88658,COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1,0,0.53335357,2629 -88661,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1OC(C)=O,0,0.15753937,19248 -88666,Cc1ccc(CNC(=O)C2COc3ccccc3O2)cc1,0,0.20547639,15542 -88668,COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1,0,0.21727629,14662 -88672,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)c1ccccc1,0,0.18503389,17137 -88702,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)c(F)c2)CC1,0,0.32467395,8437 -88705,CCOC(=O)C1(CC)NC(c2ccc(OC)cc2OC)C2C(=O)N(C)C(=O)C21,0,0.10230985,22558 -88713,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC,0,0.14386126,20219 -88716,CCN=C1S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC,0,0.50848484,3087 -88723,CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.2704277,11190 -88727,CCOc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.11524315,21964 -88747,CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,0,0.17149398,18175 -88757,COc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1OC,0,0.55209756,2363 -88783,CC(=O)Nc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1,0,0.5413363,2505 -88788,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc([N+](=O)[O-])cc1,0,0.16691737,18556 -88803,Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1,0,0.2923467,9975 -88828,O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccs1,0,0.46786937,3869 -88862,CC(=O)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,0,0.62430584,1443 -88877,CC(=O)c1ccc(Sc2nnc(C)s2)c([N+](=O)[O-])c1,0,0.48682952,3494 -88904,O=C(CSC1=NCCS1)Nc1cccc(F)c1,0,0.13697472,20673 -88910,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O,0,0.23404011,13506 -88915,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1,0,0.6041784,1660 -88930,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.08833123,23097 -88937,Cc1cc(C)n(-c2cc(Cl)ccc2[N+](=O)[O-])n1,0,0.6629352,1064 -88938,COc1ccc(Oc2cc(Cl)nc(N)n2)cc1,0,0.29899418,9622 -88944,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)cc2)NC(=O)N1,0,0.16585203,18641 -88948,COc1ccccc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.16965659,18333 -88964,COc1ccc(-c2ccc(CO)o2)cc1N,0,0.35186458,7298 -89000,Cc1ccc(C(=O)NC(=S)NNC(=O)CC#N)cc1,0,0.34966767,7390 -89002,Cc1ccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1,0,0.21054094,15145 -89007,Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1Cl,0,0.47650114,3700 -89037,COC(=O)/C=C1\SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O,0,0.7515043,514 -89056,CCc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1,0,0.2748994,10915 -89058,CCC(=O)NC(c1ccccc1)c1c(OC(C)=O)ccc2ccccc12,0,0.38410595,6179 -89059,COc1ccc(OC)c(/C=N/NC(=O)C(=O)N2CCCC2)c1,0,0.24099101,13037 -89064,CCCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.63814545,1308 -89068,CC(=O)NNC(=O)CCn1nnc(-c2ccc(Cl)cc2)n1,0,0.13313624,20928 -89089,COc1ccc(-c2csc3ncn(-c4ccc(C)cc4)c(=O)c23)cc1OC,0,0.7057973,742 -89095,COc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1,0,0.29909843,9616 -89096,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2Cl)n1,0,0.31699955,8786 -89111,Cc1cc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.26889974,11267 -89115,Cc1cccc2c3c([nH]c12)C(=O)CC(C)(C)S3,0,0.51829946,2900 -89126,CCC(=O)c1cn(Cc2ccccc2)c2ccccc12,0,0.32334524,8489 -89140,CCOc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1,0,0.52975965,2687 -89159,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.16341348,18821 -89182,Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1-n1cnnn1,0,0.42519882,4971 -89186,CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCC(O)CC1,0,0.17658436,17783 -89190,CC(=O)Nc1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.2155875,14784 -89197,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1,0,0.3102237,9088 -89200,O=C(COC(=O)c1cccnc1)Nc1ccc2c(c1)OCO2,0,0.075428426,23453 -89202,CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.52758944,2726 -89205,CCOC(=O)Cn1cc(C#N)c2cccc(CC)c21,0,0.27546763,10872 -89212,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1NC(C)=O,0,0.19984418,15994 -89220,O=C(COc1ccccc1Cl)Nc1cccnc1,0,0.16594721,18629 -89225,CCOCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.15434198,19477 -89230,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1,0,0.38454613,6166 -89258,O=[N+]([O-])c1ccc(Nc2ccccn2)c([N+](=O)[O-])c1,0,0.5779869,1988 -89287,COCCNC(=O)/C(C#N)=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1,0,0.38980094,6005 -89303,Nc1ccn(Cc2ccc(F)cc2)n1,0,0.20593572,15507 -89308,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1,0,0.11389605,22023 -89313,CCC(C)(C)n1nnnc1CN1CCN(c2ccc(OC)cc2)CC1,0,0.16622852,18607 -89353,Cc1cc(C)nc(SCc2ccc([N+](=O)[O-])cc2)n1,0,0.34478313,7602 -89362,COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)n2C)cc1,0,0.13880262,20554 -89365,CCc1c(C)nc(N)c(C#N)c1-c1ccccc1,0,0.5877273,1859 -89384,CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1,0,0.43329722,4771 -89391,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1C,0,0.3677258,6754 -89404,CC1=CC(C)(C)N(C(=O)CCl)c2cc(C)ccc21,0,0.9096896,67 -89418,Cc1cc(F)c(F)c(C(=O)N2C(C)CCCC2C)c1Cl,0,0.33073965,8190 -89419,NCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.52892387,2701 -89435,CC(C)(C)C(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.2019553,15806 -89468,C/C(=N/NC(=O)CCc1ccccc1)c1ccco1,0,0.38294047,6213 -89482,CC(NC1CCCC1)c1ccccc1,0,0.2726975,11055 -89493,Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,0,0.39044508,5986 -89496,CC(=O)Nc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,0,0.18400727,17211 -89515,CC(C)c1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.15858358,19169 -89517,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2CC)s1,0,0.10220175,22564 -89521,O=C(NCC1CCCO1)C(c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F,0,0.19709614,16211 -89528,Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.16358817,18807 -89539,Cc1ccccc1NC(=O)CC1c2ccccc2CC(C)(C)N1C,0,0.25731805,11997 -89540,OCCNc1nc(Cl)nc(NCc2ccco2)n1,0,0.31046867,9074 -89549,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.1422855,20336 -89566,CC(C)CCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.14232413,20330 -89568,Cc1ccc(OCC(O)Cn2nc(C)cc2C)cc1,0,0.17518291,17902 -89587,Cc1ccccc1/C=C/C(=O)N1CCOCC1,0,0.4245198,4987 -89589,Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.13252509,20972 -89595,Cc1nnc2c3ccccc3c(Cl)nn12,0,0.49388865,3365 -89597,Fc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.45290682,4259 -89605,CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.22839023,13894 -89620,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1cccc(Cl)c1,0,0.2627181,11668 -89629,Cn1c(NN)nc2ccccc2c1=O,0,0.28874642,10150 -89630,COC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.16940583,18352 -89633,NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.0802511,23340 -89652,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NC(=O)C2,0,0.61080325,1589 -89655,CCc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1,0,0.30157384,9496 -89669,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1,0,0.76189035,446 -89676,CCC(C)NC(=O)C(=O)NCc1ccccn1,0,0.0947202,22890 -89698,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.19799508,16141 -89732,O=C(NCCO)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.27702418,10789 -89790,CC1(C)CC(=O)c2sc(NC(=O)C(C)(C)C)nc2C1,0,0.13487169,20822 -89802,COc1ccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccco2)cc1,0,0.34965172,7391 -89809,Fc1cccc(Nc2nc(Cl)nc(Cl)n2)c1,0,0.4234667,5016 -89814,CC(=O)OCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.15828896,19192 -89815,COc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.4900797,3445 -89819,Fc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.57515395,2027 -89842,COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC,0,0.20513399,15562 -89857,O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1,0,0.31611934,8834 -89870,COc1cccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.16786143,18476 -89873,CC(=O)Nc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1,0,0.34997767,7378 -89881,O=[N+]([O-])c1ccc(N/N=C\c2cccnc2)nc1,0,0.45926693,4098 -89904,COc1ccc(CCNC(=O)CSc2nc(C)cc(C)n2)cc1OC,0,0.18125115,17429 -89933,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2cccs2)c1,0,0.23050389,13753 -89936,CCNC(=S)NNC(=O)c1ccc(OC)cc1,0,0.31293166,8971 -89952,CCC(C)N=C1Sc2nc3ccc(C)cc3cc2CN1CCOC,0,0.46009487,4068 -89979,CCC1Oc2ccccc2N(CC(=O)NCc2cccs2)C1=O,0,0.18516444,17126 -89999,CCCn1c(=O)c(C(=O)NCC2CCCO2)c(O)c2ccccc21,0,0.21622202,14750 -90006,COc1ccccc1-c1nnc(SC)n1C,0,0.26489174,11513 -90008,Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C,0,0.70309156,763 -90014,Cc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1,0,0.5101987,3062 -90020,CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.44460693,4472 -90023,COc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.30361465,9403 -90031,Clc1nc2ccccc2nc1-c1ccccc1,0,0.55010635,2389 -90039,COc1ccc(CC(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)cc1,0,0.433556,4763 -90054,Cc1cccc(NC2=NC(C)(C)N=C(N)N2)c1,0,0.35201785,7289 -90055,Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.25977272,11848 -90060,Cc1nc2cc(Cl)c([N+](=O)[O-])cc2s1,0,0.32425654,8448 -90062,S=c1[nH]nc(-c2ccco2)n1-c1ccccc1Cl,0,0.40555406,5522 -90075,CSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C,0,0.59462094,1780 -90100,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.2578042,11977 -90101,FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,0,0.5215118,2838 -90146,Cc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1,0,0.46691564,3897 -90150,CCOC(=O)CSc1nc(C)cc(C)c1C(N)=O,0,0.2185702,14573 -90151,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2cccs2)CC1,0,0.18640706,17023 -90167,Cc1c(-c2csc(N)n2)cnn1C,0,0.30454037,9346 -90184,CCCn1c(C)cc(C=O)c1C,0,0.4365495,4683 -90190,CCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(C)c(C)c1,0,0.31819612,8716 -90202,COc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1,0,0.52501124,2773 -90214,O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1,0,0.121158846,21616 -90215,CN(C)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1,0,0.8057683,290 -90217,C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.15939462,19119 -90218,COC(=O)Nc1cccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)c1,0,0.5522025,2362 -90223,COc1ccc(OC)c(NC(=O)CSc2nnnn2C)c1,0,0.21502882,14815 -90229,O=C(CCc1nc(-c2ccccc2Cl)no1)NCC1CCCO1,0,0.13309503,20935 -90246,Cc1cc(-c2nc3ccccc3[nH]2)ccc1N,0,0.63199306,1365 -90263,CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.28325695,10441 -90275,Cc1c(F)cccc1NC(=O)CCCCCC1NC(=O)NC1C,0,0.14134365,20392 -90306,C/C(=N\NC(=O)c1cccnc1)c1cccc([N+](=O)[O-])c1,0,0.32884842,8263 -90343,O=C(OCc1nc2ccccc2s1)c1ccco1,0,0.17064312,18244 -90346,Cc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.17740506,17716 -90352,O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1,0,0.7980698,315 -90370,N/C(=N\OC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1,0,0.23662257,13340 -90381,COCC(=O)N/N=C(\C)CC(=O)NCc1ccco1,0,0.19812943,16135 -90389,CCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.2241626,14212 -90399,Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-],0,0.2540612,12200 -90405,O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCCC1)c1ccccc1,0,0.19195509,16598 -90407,CC(C)(C)n1cnc2cc(NCc3cccs3)ccc21,0,0.3300993,8215 -90415,CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(CCCC2=O)N1,0,0.43150762,4812 -90417,Cn1ccnc1C(O)c1ccccc1,0,0.3284784,8283 -90436,CCCn1c(SCC(=O)N(CC)CC)nnc1-c1ccncc1,0,0.06360302,23649 -90449,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,0,0.92691153,47 -90451,Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)Nc1c(C)nn(C)c1C,0,0.30052277,9548 -90454,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NCC1OCCc2ccccc21,0,0.27296185,11026 -90472,O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26867923,11278 -90475,Cc1cccc(C)c1NC(=O)C(=O)c1cn(C)c2ccccc12,0,0.55596644,2302 -90487,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccccc1C,0,0.4422573,4545 -90493,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCOCC1,0,0.051956043,23740 -90497,CCc1cc2cc(C)cc(C)c2[nH]c1=S,0,0.50290555,3186 -90503,CC(C)CNC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.16129223,18985 -90504,Cc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.12501733,21425 -90521,O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.21903682,14549 -90529,CC(=O)Nc1ccc(OCCC[n+]2cccc(C(=O)[O-])c2)cc1,0,0.13093187,21081 -90537,C=COCCNC(=S)N1CCOCCOCCN(C(=S)NCCOC=C)CCOCC1,0,0.25235993,12309 -90550,CC(C)OC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.19205426,16592 -90570,COc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)CC(C)C,0,0.3012639,9511 -90574,CCOc1ccc(N=C2Sc3nc4ccc(C)cc4cc3CN2CCOC)cc1,0,0.5823595,1932 -90589,CCCNC(=O)C(=O)NCC1CCCN1CC,0,0.26602304,11456 -90630,O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.6182375,1506 -90631,COC(=O)CSc1nc(NC(C)C)nc(N(C)C)n1,0,0.07440628,23477 -90634,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(C)C,0,0.34788862,7465 -90638,COc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1,0,0.31816056,8721 -90658,O=Cc1c(-c2ccc(F)cc2)nc2ccccn12,0,0.6243339,1442 -90663,Cc1ccccc1OCCCCn1c(CO)nc2ccccc21,0,0.37969562,6319 -90664,CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,0,0.34884706,7422 -90675,CCOc1ccc(N2CC(C(=O)NCc3ccccc3)CC2=O)cc1,0,0.18645398,17017 -90685,O=[N+]([O-])c1ccc2nc(CN3CCCCC3)[nH]c2c1,0,0.39672077,5798 -90722,COC(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1,0,0.5487966,2407 -90724,Cc1cc(C(=O)N(NC(=O)C(C)C)c2ccccc2)cs1,0,0.19752288,16175 -90756,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,0,0.37474394,6489 -90767,CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.15522932,19425 -90814,NC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.5910315,1821 -90827,CCc1ccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.15419303,19485 -90829,Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl,0,0.33969963,7812 -90836,Clc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.36408395,6878 -90850,COc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1OC,0,0.5015112,3215 -90872,CC(C)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.40611923,5512 -90885,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1,0,0.13043611,21111 -90889,COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1,0,0.5193189,2875 -90908,Cc1cc(C)nc(Oc2ccc([N+](=O)[O-])cc2)n1,0,0.39190826,5937 -90910,COc1cccc(C(=O)NNC(=O)CCc2ccccc2)c1,0,0.22887301,13851 -90928,CN(C)c1nc(NC(C)(C)C)nc(SCC(=O)Nc2ccccc2)n1,0,0.1980357,16138 -90963,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccccn2)c1,0,0.53938234,2532 -90979,Nc1ccc(CN2CCOCC2)cc1,0,0.25486138,12156 -90986,CCOCCCNC(=S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1,0,0.64695615,1221 -90993,COCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.27976716,10643 -91019,COc1ccc(N/C(=N/P(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1,0,0.22333197,14270 -91023,C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11991976,21704 -91042,CC(=O)Nc1cccc2c1C(=O)N(c1ccccc1C)C2=O,0,0.5018876,3210 -91054,C/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C,0,0.45721203,4141 -91064,Cc1c(N=c2scc(-c3ccccc3)n2C)c(=O)n(-c2ccccc2)n1C,0,0.30800912,9190 -91099,NC(=O)N1CCc2ccccc21,0,0.24614558,12724 -91102,COc1cc(/C=N/NC(=O)c2nonc2N)cc(OC)c1OC,0,0.701689,773 -91125,CCNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1,0,0.111403376,22156 -91132,Cc1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1,0,0.23719393,13302 -91163,CC(C)c1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.16118124,18997 -91183,COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1,0,0.20343131,15697 -91187,CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1/C=N/NC(N)=O,0,0.5198705,2865 -91198,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccncc1,0,0.34039277,7782 -91229,O=C(O)Cc1ccc(-n2cccc2)cc1,0,0.25563818,12111 -91255,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)s1,0,0.23029938,13760 -91259,CC(C)N(C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1)C(C)C,0,0.14595044,20068 -91269,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c(OC)c1,0,0.17383184,18009 -91272,COc1ccc(C(=O)N/N=C/c2ccccn2)cc1OC,0,0.5932083,1792 -91299,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)C2,0,0.7210462,653 -91334,COc1ccc(C(=O)NNC(=O)C2CCCO2)cc1,0,0.16411431,18772 -91339,COc1cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc(OC)c1OC,0,0.72596663,625 -91379,Cc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.36869225,6718 -91397,COC(=O)c1sc(NC(=O)COc2ccccc2C)nc1C,0,0.15487425,19445 -91423,COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)c1,0,0.48893648,3458 -91436,COC(=O)CCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.10832832,22293 -91437,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1,0,0.16475783,18725 -91446,Cc1ccc(-n2cnnn2)cc1Cl,0,0.25410506,12198 -91472,COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1,0,0.55418247,2332 -91474,Cc1ccc(-c2ccc(/C=N/NC(=O)CN3CCOCC3)o2)cc1[N+](=O)[O-],0,0.5775235,1992 -91475,CNC(=S)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1,0,0.12274191,21545 -91478,COC(=O)/C=C1\SC(=NC(=O)c2ccc(C)cc2)NC1=O,0,0.4659281,3926 -91495,Cc1cc(/C=N/NC(=O)c2ccccc2F)c(C)n1-c1ccccc1,0,0.54116297,2509 -91530,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.8386758,188 -91546,COC(=O)C(C)(C)ONC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.19337434,16493 -91547,CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2cccc(Cl)c2C)CC1,0,0.4149796,5270 -91555,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NCCc1ccccc1,0,0.13049434,21106 -91570,O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1ccccc1F,0,0.25943208,11869 -91582,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.21824126,14591 -91585,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccc(F)cc5)CC4)ccc3n2)CC1,0,0.68663186,874 -91588,COC(=O)c1cn(NC(=O)Cc2ccccc2OC)c(=O)c2ccccc12,0,0.36436716,6868 -91618,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccccc2)cc1,0,0.37644294,6426 -91623,Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)ccc1Br,0,0.38715407,6079 -91671,Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2cnccn12,0,0.6039469,1661 -91692,CCOc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OCC,0,0.28620106,10271 -91730,CCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2ccccc2C)CC1,0,0.20534386,15549 -91739,COCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.17132695,18189 -91776,CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CCCC1=O,0,0.59187746,1810 -91794,COc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3cccc(C)c3)n2O)cc1OC,0,0.5362823,2582 -91797,CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)cc1,0,0.22503029,14145 -91801,COc1cccc(C(=O)N=c2sc3cc(S(C)(=O)=O)ccc3n2C)c1,1,0.59298074,1793 -91817,COc1ccc(-n2c(CN3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.43597254,4692 -91827,COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.22995356,13787 -91850,CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1,0,0.3578063,7089 -91856,S=C1NC(c2ccccc2)=CC(c2ccccc2)N1,0,0.52113014,2846 -91868,Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12,0,0.6247214,1438 -91869,Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl,0,0.3680748,6740 -91872,COc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1,0,0.14832456,19885 -91902,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3cccc(OC)c3OC)C2)cc1,0,0.42294627,5036 -91905,CN(C)c1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1,0,0.48067725,3613 -91906,Cc1ccc(N/C(N)=N/c2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1,0,0.4713576,3796 -91922,COc1cc(/C=N/O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.6454693,1229 -91924,Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1Cl,0,0.30104777,9524 -91931,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,0,0.3461629,7549 -91938,O=C(CSc1nnc(COc2ccccc2)o1)N1CCOCC1,0,0.06770262,23598 -91944,CN(C(=O)CCc1nc(-c2ccccc2F)no1)c1ccccc1,0,0.23699515,13316 -91963,CCOc1ccc(N=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1,0,0.36496234,6848 -91970,COc1ccc(C2C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1,1,0.59153634,1813 -91979,C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1,0,0.6216353,1479 -91985,CCCCC(CC)CNC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.083464496,23254 -91991,N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.72564894,627 -91998,CC(=O)c1ccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)cc1,0,0.14447774,20175 -92015,CCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.24621928,12717 -92017,Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1,0,0.16638355,18591 -92043,CCCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccccc12,0,0.6244118,1440 -92063,CCn1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.19652593,16263 -92065,COC(=O)c1cn(NC(=O)Cc2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.2823264,10485 -92068,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.37251872,6561 -92089,CCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.32860062,8276 -92095,COc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1,0,0.37040755,6647 -92111,CC(NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1,1,0.103889465,22483 -92116,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2)CC1,0,0.25413987,12195 -92138,O=C(Nc1ccc(NC(=O)c2cccs2)cc1Cl)c1ccco1,0,0.2598983,11838 -92144,CCC1CO/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1,0,0.20308316,15721 -92149,C#CCNc1ccc([N+](=O)[O-])cc1,0,0.25158682,12368 -92180,O=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12,0,0.68302006,892 -92185,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1,0,0.2101647,15167 -92186,CCOc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1,0,0.40110734,5668 -92200,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2ccc(OC)cc2)cc1,0,0.2124224,15007 -92212,Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1,0,0.4621405,4022 -92214,CCOc1ccc2c(c1)ncn2Cc1ccccc1,0,0.42000937,5133 -92219,CCSc1ccc(C(=O)Nc2ccc(Br)cn2)cc1[N+](=O)[O-],0,0.38206878,6238 -92242,CCN1C(=C(C#N)C#N)C=Cc2cc(C)ccc21,0,0.19887264,16074 -92243,CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccc(F)cc1,0,0.24899028,12531 -92245,O=C(NCc1ccco1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.17743845,17712 -92252,Cc1ccoc1C(=O)N1CCCCC1C(=O)O,0,0.27219397,11085 -92275,CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1ccco1,0,0.40222186,5628 -92313,COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12,0,0.75716025,476 -92317,CC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.41544044,5261 -92335,CN(C)NC(=O)C(NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2,0,0.15641075,19333 -92341,O=[N+]([O-])c1cccc(OCc2cn3cccnc3n2)c1,0,0.34315467,7655 -92348,Cc1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1[N+](=O)[O-],0,0.35126486,7326 -92394,COc1cc2c(cc1OC)C(C)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2,0,0.6339401,1350 -92404,CCCCOC(=O)Nc1nnc(C(C)C)s1,0,0.18435988,17181 -92445,CN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1,0,0.2254343,14114 -92452,O=C1NC(c2ccccc2)Nc2c1sc(=S)n2-c1ccccc1,0,0.6373161,1315 -92473,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccco2)cc1,0,0.1878778,16914 -92478,CC1CCN(CCC(=O)NN)CC1,0,0.21050534,15146 -92488,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,0,0.20670226,15446 -92527,COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.3325212,8101 -92552,CC1CCOC2(O1)C(=O)Nc1ccccc12,0,0.21648888,14726 -92607,CC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.49553338,3332 -92625,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N,0,0.41803145,5192 -92635,COc1ccc(CNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1,0,0.295745,9790 -92659,Cc1cc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)c2ccccc2n1,0,0.2550745,12142 -92675,COc1cc(OC)cc(C(=O)Nc2cccnc2)c1,0,0.2600627,11828 -92684,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)ccc1OCC(N)=O,0,0.2580567,11963 -92689,CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1,0,0.40311125,5593 -92692,Cc1cc(CNC(=O)COc2ccccc2)c2ccccc2n1,0,0.32550007,8403 -92701,COCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.17143878,18178 -92709,CCOc1ccccc1NC(=O)CCCn1cc([N+](=O)[O-])cn1,0,0.27369058,10989 -92743,Cc1ccc(Cn2cccc2/C=N/NC(=S)Nc2ccc(C)cc2)cc1,0,0.5255096,2766 -92753,COC(=O)Cn1c(C)nc([N+](=O)[O-])c1Br,0,0.14595942,20067 -92766,O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.5515406,2370 -92817,O=C(Nn1cnc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,0,0.24665262,12683 -92825,COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.1613344,18981 -92883,N#Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.19920284,16046 -92890,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCC1CCCO1,0,0.15175894,19655 -92892,Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccco1,0,0.37082392,6629 -92902,C/C(=N\NC(=O)CSc1ncccn1)c1ccc2c(c1)OCCO2,0,0.22731462,13972 -92908,CC(=O)Nc1cccc(C(=O)N/N=C/c2cccnc2)c1,0,0.25428945,12190 -92942,O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)c1cccnc1,0,0.36239377,6923 -92954,Cc1ccc(-c2cc(C(=O)N/N=C/C(Br)=C/c3ccccc3)n[nH]2)o1,1,0.8150996,263 -92960,C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.21516444,14809 -92969,COc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1,0,0.55814403,2276 -92970,COc1ccc(/C(C)=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1,0,0.39694723,5791 -92973,Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1,0,0.16017121,19067 -93020,CCOC(=O)c1ccc(NC(=O)NCc2c(C)nn(CC)c2C)cc1,0,0.20185839,15818 -93026,CCCCCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.20186597,15817 -93068,CC(Oc1cccc2cccnc12)C(=O)N/N=C/c1ccccc1,0,0.53721565,2559 -93069,O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCO,0,0.27422637,10954 -93075,Cc1ccc2cc(/C=N/NC(=O)c3ccc(F)cc3)c(Cl)nc2c1,0,0.7105432,714 -93089,CCOc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2CC)cc1OCC,0,0.42259726,5048 -93099,Cc1cccc(Cn2nc(C)cc2NC(=O)CCCn2ccc([N+](=O)[O-])n2)c1,0,0.31651548,8810 -93103,COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1,0,0.44158813,4558 -93104,CCc1ccccc1NC(=O)Nc1cccs1,0,0.22217636,14340 -93114,CCOC(CNC(=O)c1nnc(Cc2cc(OC)c(OC)c(OC)c2)o1)OCC,0,0.20332874,15701 -93115,O=C(CCSCc1ccccc1F)NCc1cccs1,0,0.07422772,23481 -93128,COc1cc(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)cc(OC)c1OC,0,0.41247568,5337 -93132,N#Cc1cccc(Nc2c3c(nc4ccccc24)CCCC3)c1,0,0.6432932,1249 -93139,CCOC(=O)CCc1c(C)n[nH]c1C,0,0.09969481,22683 -93150,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1,0,0.33540812,7989 -93157,Cc1ccccc1CSCc1ccc(C(=O)NCCCN2CCOCC2)o1,0,0.16654572,18579 -93192,COc1cccc(/C=C2\N=C(C3CCCCC3)OC2=O)c1OC,0,0.4928964,3389 -93194,CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OCC)c(OC)c1,0,0.11400542,22018 -93204,COc1ccc(S(=O)(=O)c2nnn(-c3ccccc3Cl)c2N)cc1,0,0.5200067,2861 -93222,CCOc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(C(=O)OC)cc1OCC,0,0.09642805,22819 -93225,CCCSc1cc(N)cc([N+](=O)[O-])c1,0,0.31633285,8825 -93226,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.6918579,836 -93234,O=C(NCCN1CCOCC1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12,0,0.5325249,2648 -93255,CCCCN(C)CCn1c(=S)[nH]c2cc(OCC)c(OCC)cc2c1=O,0,0.23550376,13408 -93284,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccc(OC)c(OC)c5)c(=O)[nH]c4c3)CC2)cc1,0,0.2573107,11998 -93295,O=C1CSC(c2ccccn2)N1c1ccc(Br)cc1,0,0.2669004,11395 -93311,CN1C(=O)CSc2ccc(NC(=O)NCc3ccc(F)cc3)cc21,0,0.21516825,14808 -93325,CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,0,0.42070645,5109 -93329,COc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1,0,0.19793339,16148 -93343,COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(=O)c2ccccc21,0,0.24951528,12501 -93346,CCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1,0,0.11903323,21754 -93375,Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)C(C)(C)C)c2=O)cc1,0,0.31087524,9057 -93395,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCCC3C)CC2)cc1,0,0.1083157,22296 -93421,CCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.09379803,22917 -93427,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.2399673,13116 -93432,Cn1c(=O)cc(SCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.25174162,12358 -93437,COCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12,0,0.15943934,19116 -93438,Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C,0,0.38517275,6152 -93455,O=[N+]([O-])c1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1,0,0.15732782,19265 -93457,COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1,1,0.50953233,3074 -93466,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c(OC)c1,0,0.12206475,21573 -93489,Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1,0,0.12701188,21312 -93521,COc1ccc(OC)c(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)c1,0,0.28453597,10368 -93522,Cc1ccc(-c2nc3ncccn3c2Nc2ccccc2C)o1,0,0.59623575,1760 -93560,O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])CC1,0,0.30852285,9160 -93575,Cc1nccn1CCC(=O)Nc1ccc(Cl)cc1,0,0.25294882,12269 -93584,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.26794773,11326 -93601,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.25228888,12314 -93615,COc1ccc(C2CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3S2)cc1OC,0,0.07784763,23395 -93636,CC1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1ccccc12,0,0.27288276,11036 -93648,COc1ccc(NC(=O)Cn2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.245164,12781 -93658,COc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,0,0.45648757,4157 -93668,CC1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.4741149,3750 -93688,COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/C(=O)O,0,0.3225684,8526 -93690,CCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.17301753,18068 -93696,COC(=O)c1sccc1NC(=S)Nc1cc(C)ccc1OC,0,0.32036775,8619 -93712,CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.64495766,1233 -93725,Cc1cccc(C)c1NC(=O)N1CCCCCCC1,0,0.22998609,13784 -93729,O=C(CCn1cccc1)Nc1ccc(OC(F)(F)F)cc1,0,0.12650292,21341 -93732,COc1ccc(/C=C2\N=C(SC)N(c3ccccc3OC)C2=O)cc1,1,0.67711526,944 -93767,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1,0,0.29981437,9576 -93778,CCN(CC)CCCNC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.36826262,6733 -93792,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.49857387,3275 -93799,CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.4757071,3712 -93811,O=C(NNC(=O)c1ccccc1O)c1ccco1,0,0.58996254,1840 -93825,CCOC(=O)N1CCN(c2c(N3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.30595326,9277 -93839,Cc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-],0,0.32612693,8376 -93867,CCn1c(=O)c2cc(C(=O)N(C)c3ccc(OC)cc3OC)sc2c2ccccc21,0,0.4889318,3459 -93912,CC(C)C(=O)NN(C(=O)c1ccccc1)c1ccccc1,0,0.16247661,18906 -93916,O=C(NC1=NCCS1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.17484532,17927 -93920,CC(C)OC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.22260875,14314 -93921,Cc1nc2ccccc2c2oc(C(=O)Nc3ccc(C(C)C)cc3)cc12,0,0.7540855,503 -93965,COc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.21813509,14604 -93984,COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(Cl)cc2)cc1OC,0,0.27648357,10827 -93995,Cc1ccc2cc(C)c(SCC(=O)NCc3ccco3)nc2c1,0,0.37196544,6592 -94006,Cc1cc(C)cc(N(C(=O)c2cccs2)C2C=CS(=O)(=O)C2)c1,0,0.25490558,12153 -94033,COc1cc(C2=NOC(C(=O)Nc3cccnc3)C2)cc(OC)c1OC,0,0.5289287,2700 -94058,C=CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc2c1=O,0,0.6732425,972 -94061,COc1ccc(CN2CC(=O)N(c3ccccc3C)C2=S)cc1OC,0,0.29664233,9746 -94065,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1F,0,0.3173391,8761 -94079,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O,0,0.1128867,22071 -94091,O=C(O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.12779331,21267 -94108,COc1ccc(C(=O)NCC(=O)N/N=C/C=C/c2ccccc2)cc1OC,0,0.2855663,10304 -94114,CCOc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1OCC,0,0.51407856,2982 -94121,COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O,0,0.08395408,23238 -94127,COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1,1,0.64463705,1237 -94134,Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C,0,0.48055872,3614 -94144,CCOc1ccc(C(CC(=O)O)n2cnnn2)cc1,0,0.22627527,14050 -94145,O=C1CSC(c2ccccc2[N+](=O)[O-])N1CCc1ccccc1,0,0.24845193,12562 -94206,CC(C)CC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl,0,0.28985608,10091 -94209,CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.32333854,8491 -94211,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.10513248,22425 -94289,COc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.15539157,19407 -94347,C=CCN(c1ccccc1)S(=O)(=O)c1cccc2cccnc12,0,0.34312296,7659 -94374,Cc1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.22312117,14287 -94377,CCOC(=O)c1c(N2C(=O)Nc3ccccc3N2O)n[nH]c1-c1cccc(Cl)c1,0,0.50569123,3131 -94392,COc1ccc(CCNc2nc3ccccc3n3cnnc23)cc1OC,0,0.41737625,5210 -94418,O=C1c2cccnc2C(Nc2ccc(F)c(Cl)c2)N1Cc1cccs1,0,0.3547417,7196 -94463,CCN1CCSc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc21,0,0.26330307,11635 -94464,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.3209463,8593 -94486,CC(C)n1cnc2cc(NCc3ccccc3O)ccc21,0,0.40521732,5532 -94488,COc1cccc(CNC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.19585054,16316 -94498,CCOC(=O)Cc1nnc(NC(=O)CSc2nc(C)cc(=O)[nH]2)s1,0,0.12619483,21360 -94526,COC(=O)c1sccc1NC(=O)/C=C/C(=O)O,0,0.36499655,6847 -94539,O=C(O)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.21785742,14626 -94544,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.07713331,23414 -94558,O=C(CCn1cnnn1)Nc1ccc(F)cc1,0,0.16997968,18305 -94576,N#Cc1c(Nc2ccccc2)c(/C=N/NCCO)c[nH]c1=O,0,0.6012291,1689 -94603,N/C(=N\N=C\c1cccs1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.4955735,3328 -94631,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2C)c1,0,0.18982325,16758 -94634,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21,0,0.19793466,16147 -94674,Cc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.40374127,5577 -94694,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.15684341,19299 -94725,CCOc1ccc(NC(=O)NC(=O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.39996696,5697 -94731,COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F,0,0.32264322,8524 -94736,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nccs1,0,0.3399641,7801 -94741,CC(C)(C)Nc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.25328228,12250 -94747,O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,0,0.13534129,20797 -94753,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)cc1,0,0.3482738,7448 -94759,CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1,0,0.2703941,11191 -94761,CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-],0,0.4514376,4298 -94767,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2179568,14618 -94789,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1ccccc1F,0,0.12497551,21430 -94843,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)N(C)Cc4ccccc4)cc3)c(=O)c2=O)CC1,0,0.17061621,18246 -94852,Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ncccn23)cc1,0,0.6731366,975 -94867,CCN(CC)CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.2896837,10102 -94869,Cc1ccccc1Nc1c(-c2ccccc2)nc2ncccn12,0,0.64533126,1230 -94870,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1,0,0.2026255,15765 -94891,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(OC)c(OC)c3)ccc21,0,0.21434426,14864 -94904,CC(C)NC(=O)CCn1c(=S)oc2ccccc21,0,0.20738883,15388 -94947,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)Nc4ccc(C)cc4)cc3)c(=O)c2=O)CC1,0,0.29948673,9593 -94955,CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(C)c1,0,0.50094914,3230 -94967,Nc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-],0,0.352922,7248 -94979,Cc1nn(C)c(C)c1CNC(=O)Nc1cccc(Cl)c1,0,0.2597641,11849 -94990,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)c1C,0,0.20004751,15980 -94993,Cc1ccc(Nc2c(-c3ccc(C)o3)nc3ncccn23)cc1,0,0.60096496,1693 -95014,COc1ccccc1-n1ccnc1SCC(=O)NCc1ccco1,0,0.39198923,5935 -95033,COc1ccccc1CNC(=O)CSc1ccc(-c2cccs2)nn1,0,0.17972133,17544 -95035,Fc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,0,0.15573993,19383 -95047,CCC(=O)NNc1ncnc2c1cnn2-c1ccccc1,0,0.29436812,9859 -95064,COc1ccc(-c2noc(CCC(=O)NCCc3cccc(C)c3)n2)cc1,0,0.12420634,21475 -95072,CCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OCC,0,0.16325389,18838 -95089,CCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O,0,0.15703684,19284 -95129,CCc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1,0,0.51858306,2890 -95138,Cc1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,0,0.26207602,11704 -95188,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.22215798,14344 -95195,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.10208279,22571 -95196,CCOc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,0,0.5299041,2680 -95209,Cc1ccc(Nc2c(-c3ccccc3O)nc3ncccn23)cc1,0,0.7549899,497 -95231,COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.47501096,3731 -95235,Cc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O,0,0.5485091,2411 -95246,COc1cc(-n2c(C)nc3cc(C(=O)O)ccc32)cc(OC)c1OC,0,0.3646951,6856 -95255,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC,0,0.14703761,19978 -95268,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)C2SC1,0,0.076723024,23422 -95281,COc1ccc(N(C)C(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c(OC)c1,0,0.67759025,934 -95297,O=C(Cn1cncn1)c1ccccc1,0,0.30313724,9429 -95306,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-],0,0.3215267,8570 -95319,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC,0,0.71380526,694 -95322,CC(=O)NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl,0,0.36798564,6743 -95324,C/C=N/NC(=O)CCCC(=O)N/N=C/C,0,0.4616935,4034 -95326,COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O,0,0.9163534,61 -95328,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCO,0,0.49239784,3401 -95342,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1Cl,0,0.20790435,15342 -95347,COc1ccc([N+](=O)[O-])cc1NCc1cccc([N+](=O)[O-])c1,0,0.26686382,11398 -95353,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1O,0,0.58709735,1869 -95354,CCOC(=O)N/N=C/c1ccc(OC)c(O)c1,0,0.239397,13157 -95361,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1,0,0.2725364,11068 -95381,Cc1ccc(OCC(=O)N/N=C\c2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1,0,0.24722794,12646 -95383,CCCN(CCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.10844571,22288 -95384,CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3,0,0.13863002,20571 -95393,CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.1892591,16799 -95422,COc1ccccc1C(=O)c1cc2ccc(O)cc2oc1=O,0,0.6148814,1546 -95431,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)C(C)C,0,0.1382134,20597 -95433,O=C(Nc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.14415635,20196 -95442,Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1,0,0.28965273,10104 -95458,COC(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C,0,0.4653375,3942 -95466,CN1CCC(=NNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)CC1,0,0.21383363,14899 -95479,COc1ccc(N=Nc2c(C)[nH][nH]c2=O)cc1,0,0.33930138,7834 -95498,CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.1499985,19768 -95513,CC1=NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.29995498,9572 -95535,C=CCN=Cc1c(C)[nH]n(-c2ccccc2)c1=O,0,0.33058524,8198 -95542,COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(OC)n1,0,0.09343416,22931 -95552,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1Br,0,0.30851647,9162 -95569,COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12,1,0.4918821,3408 -95596,NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,0,0.507327,3100 -95618,O=C(O)CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.13309689,20934 -95642,Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1,0,0.14775647,19929 -95644,COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.11906921,21751 -95656,CC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,1,0.44744885,4406 -95664,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(OC)c21,0,0.18280795,17305 -95677,CCOC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.17038846,18269 -95678,COC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.18658699,17007 -95714,O=C(Cc1cccs1)NCCc1cn2ccccc2n1,0,0.13136584,21055 -95718,COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O,0,0.7216327,649 -95721,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1Cl,0,0.1934987,16478 -95740,CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc([N+](=O)[O-])c1,0,0.46322837,3997 -95745,CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1,0,0.6038338,1663 -95758,Cn1cccc1CNC(=S)Nc1ccccc1Cl,0,0.43867457,4627 -95761,Cc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1,0,0.40696025,5495 -95796,CCC1CCCCN1C(=O)c1sc2nc(C)nc(N(CC)CC)c2c1C,0,0.14706817,19976 -95797,O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.688933,855 -95802,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.4164162,5236 -95804,O=C(NCCc1csc(-c2cccnc2)n1)c1c(F)cccc1F,0,0.28415212,10387 -95824,CCCS(=O)(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.28602165,10283 -95836,CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)s1,0,0.13594836,20744 -95845,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.18645279,17018 -95848,COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.12638016,21349 -95893,COC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.1690398,18384 -95906,CCOC(=O)N1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,0,0.17217095,18122 -95912,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.123496436,21505 -95915,O=C(NCCc1csc(-c2cccnc2)n1)c1cccc(Cl)c1,0,0.2923967,9969 -95917,COc1ccc(CCNC(=O)Cn2ccc3c(OC)cccc3c2=O)cc1OC,0,0.27672234,10809 -95958,CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,0,0.14535235,20101 -95960,C#CCn1c(=NC(=O)c2ccco2)sc2cccc(Cl)c21,0,0.3524148,7277 -95984,COc1ccc(N2CCN(C(c3cccs3)C(C)NS(C)(=O)=O)CC2)cc1,0,0.19975515,16007 -95994,Cc1cc(NC(=O)c2ccccc2F)nc2c1c(=O)oc1ccccc12,0,0.45131767,4300 -96003,Cc1ccc(CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.1976404,16168 -96042,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc21,0,0.448724,4365 -96046,COc1cccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.20920023,15243 -96050,COc1ccccc1CCNC(=O)CSc1ccc(-c2ccco2)nn1,0,0.1355913,20774 -96077,COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.49482134,3349 -96095,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1,0,0.37983993,6316 -96117,Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.27717578,10780 -96162,Cc1ccc(CNC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.32475325,8436 -96167,O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.31030828,9081 -96168,O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1F,0,0.32814375,8293 -96173,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1,0,0.16954082,18343 -96178,CSc1nnc(C)c(=O)n1COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.31797552,8729 -96205,Cc1nnc(SCC(=O)NCc2ccccc2Cl)[nH]c1=O,0,0.08900017,23073 -96207,Cn1c(N)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O,0,0.098493196,22737 -96228,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1F,0,0.17721541,17735 -96303,COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1,0,0.7128463,701 -96330,O=C(Nc1ccc(F)cc1F)C1(c2cccs2)CCOCC1,0,0.21693914,14684 -96332,O=C(CSc1nnc2ccc(-c3ccccc3)nn12)NCC1CCCO1,0,0.13024509,21123 -96341,Cc1cccc(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1C,0,0.15692917,19293 -96342,CC1SCC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.08466872,23215 -96352,COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1,0,0.25916797,11889 -96359,C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O,0,0.33866447,7858 -96366,CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.22179805,14375 -96399,CNC(=O)CSc1nccn1Cc1ccc(Cl)cc1,0,0.21705095,14677 -96403,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1OC,0,0.19614597,16290 -96418,NC(=S)N/N=C/c1ccc(Br)o1,0,0.715628,684 -96432,Cc1cccnc1Nc1ncnc(N)c1[N+](=O)[O-],0,0.49127534,3418 -96458,CCOC(=O)c1csc(NC(=O)CCSc2ccccc2)n1,0,0.20495272,15577 -96465,O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCCCC1,1,0.899379,81 -96466,COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)cccc3F)nc12,0,0.74894094,523 -96474,COc1ccc(C)cc1-n1c(=O)c2ccccc2c2ccccc2c1=O,0,0.7102082,718 -96478,CCCCC(=O)Nc1nnc(-c2ccco2)o1,0,0.25655612,12047 -96501,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)c1,0,0.19872631,16091 -96518,CCC(=O)Nc1nnc(SCc2cccc(F)c2)s1,0,0.16806409,18457 -96529,CCOc1ccc2nc(Cl)sc2c1,0,0.48394284,3548 -96569,COc1cc(C(=O)Nc2nnc(SC)s2)c([N+](=O)[O-])cc1OC,0,0.52654904,2746 -96571,CCOC(=O)c1csc(NC(=O)c2cc(=O)c3ccccc3o2)n1,0,0.3163847,8820 -96573,COc1cccc(NC(=O)/C=C/c2ccco2)c1,0,0.647136,1215 -96590,CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.19399458,16445 -96591,Cc1c(C(=O)C(=O)N2CCN(C)CC2)c2ccccc2n1C,0,0.22794734,13917 -96623,COc1ccc(NC2(C#N)CCCCC2)cc1,0,0.16533758,18677 -96655,O=C(c1cccs1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.25909135,11892 -96661,COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.2691179,11261 -96683,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccccc1,0,0.27154428,11126 -96703,CCOc1cccc2sc(NN)nc12,0,0.40383255,5571 -96744,NC(=O)CSc1nccn1Cc1ccc(Cl)cc1,0,0.13910131,20534 -96760,CC(=O)c1sc(NC(=O)c2ccc(C)c(C)c2)nc1C,0,0.37882525,6343 -96781,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccccc2)cc1,0,0.17406048,17991 -96789,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1,0,0.10136638,22605 -96791,Cc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.13268243,20963 -96796,CC(C)Sc1nnc(NC(=O)CCc2ccccc2)s1,0,0.2502346,12454 -96798,Fc1cccc2sc(N3CCCC3)nc12,0,0.29353505,9904 -96815,COc1ccc(-n2ccnc2)cc1,0,0.29551086,9801 -96816,Cc1ccccc1NC(=S)NNC(=O)c1cccc(Br)c1,0,0.38023147,6305 -96826,O=C(O)CCSCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.2707302,11171 -96836,O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(Cl)c1,0,0.32062736,8608 -96839,CSC1=NCCN1C(=O)c1ccc(C)cc1,0,0.1803107,17502 -96865,O=C(c1cccs1)N1CCN=C1SCc1cccc(F)c1,0,0.13544986,20788 -96870,C=C(C)C(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.17435175,17966 -96893,O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1,0,0.28067133,10593 -96951,CCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.288329,10168 -96952,Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2,0,0.16701674,18547 -96963,Cc1ccccc1NC(=S)NC(C)C(c1ccccc1)N1CCN(C)CC1,0,0.19908142,16061 -96964,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1,0,0.26828584,11303 -97013,CCC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1F,0,0.2683956,11297 -97059,COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)c1,0,0.1933748,16492 -97062,Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1,0,0.34294444,7665 -97086,CC(NC(=O)C(C)(C)C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.17961359,17552 -97091,O=C(Cc1cccs1)Nc1nnc(-c2ccccc2)s1,0,0.29488763,9836 -97106,O=C(NNc1nc2c(F)cccc2s1)C1COc2ccccc2O1,0,0.50217223,3206 -97108,Cc1c(S(=O)(=O)NCc2ccccc2)c(=O)n(C)c(=O)n1C,0,0.13015823,21131 -97121,O=C(COc1ccccc1)NNc1nc2c(F)cc(F)cc2s1,0,0.4411291,4570 -97123,CCc1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.4928582,3391 -97131,CCN1CCN(C(c2cccs2)C(C)NC(=S)Nc2cccc(C)c2C)CC1,0,0.14046733,20444 -97164,CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccccn1,0,0.23693131,13320 -97200,COc1cccc(N2CCN(c3cnc4ccccc4n3)CC2)c1,0,0.41169155,5361 -97206,CCOC(=O)c1c(OCCO)noc1N,0,0.20534344,15550 -97213,CC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.1716898,18157 -97236,CC(C)(C)c1csc(NC(=O)Nc2ccccc2)n1,0,0.23841508,13215 -97256,Cc1noc(C)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.31147683,9029 -97292,C=CCNc1cc(COC)nc(-c2ccccc2)n1,0,0.24387318,12859 -97297,CCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1,0,0.21422549,14871 -97334,Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O,0,0.5867891,1872 -97344,O=C1NCCC/C1=N/Nc1ccc(F)cc1,0,0.2916075,10009 -97348,O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,0,0.40518275,5533 -97363,O=C(N/N=C/C=C/c1ccco1)c1cccs1,0,0.63221395,1363 -97368,COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OC,0,0.5431568,2479 -97372,CCOC(=O)c1c(OCCO)nn(-c2ccccc2)c1N,0,0.2428357,12924 -97377,CNC(=O)c1ccccc1Sc1ccccc1C#N,0,0.30689883,9244 -97384,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1,0,0.35519683,7181 -97386,CCOC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.24189198,12989 -97387,Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br,0,0.49947876,3255 -97413,Cc1ccc(Sc2ncccc2COC(=O)NC(C)C)cc1,0,0.17863292,17627 -97423,Clc1ccccc1-c1nnc(-c2cccs2)o1,0,0.4241364,4998 -97428,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)[nH][nH]c1=O,0,0.31465408,8885 -97452,NC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,0,0.08747789,23132 -97496,CC(=O)c1ccccc1NS(C)(=O)=O,0,0.21822324,14594 -97499,Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1[N+](=O)[O-],0,0.44240704,4541 -97551,CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1,0,0.15193218,19641 -97573,N#CC/C(N)=N/NC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.20650692,15461 -97579,O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1,0,0.59399223,1784 -97591,Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C(C)C)cc1,0,0.38924843,6020 -97592,COc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1Br,0,0.25136665,12389 -97593,COc1ccccc1Oc1nc(C)c(C(C)=O)cc1C#N,0,0.50654507,3119 -97594,COc1ccc(/C=C/C2=NNC(=O)CC2)cc1,0,0.65815127,1113 -97608,O=C(Nc1ccc(F)cc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.15977575,19096 -97612,CN(C)CCCNC(=O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.08800883,23108 -97625,O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1,0,0.23524132,13427 -97631,COc1ccccc1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.5741036,2049 -97666,O=C(N/N=C/c1ccccc1)c1[nH]ncc1Br,0,0.486029,3513 -97669,O=S(=O)(NCc1ccccc1)NCc1ccccc1,0,0.34319285,7653 -97677,CNc1ncc(C(=O)c2ccc(Br)cc2)s1,0,0.33463016,8011 -97683,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(O)c(OC)c1,0,0.37725163,6405 -97710,Cn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,0,0.14673525,19999 -97717,O=C(Nc1ccccc1)OCc1cnc(Cl)s1,0,0.26991618,11217 -97739,COCCOc1cc(N(CC(=O)N(C)C)S(=O)(=O)c2ccccc2)c(Cl)cc1Cl,0,0.28979102,10094 -97758,CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1,0,0.28404328,10395 -97775,CN(C)/C=C(/C(=O)c1ccccc1)n1cncn1,0,0.42118353,5097 -97779,O=C(NNc1cccc(Cl)n1)C(F)(F)F,0,0.23679511,13332 -97782,C/[N+]([O-])=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12,0,0.8506571,168 -97795,COc1ccc(SCC(=O)Nc2ccccc2Cl)cc1,0,0.30932423,9134 -97864,Cn1c(CO)cnc1SCC(=O)c1ccc(Br)cc1,0,0.33670273,7931 -97873,CN(C(=O)CS(=O)(=O)Cc1ccccc1Cl)c1ccccc1,0,0.1625154,18902 -97877,Cc1ccc(/C=C/C(=O)NCc2cccs2)c(C)c1,0,0.25924248,11883 -97894,Cc1nc2nc[nH]n2c(=O)c1CCOC(=O)c1ccccc1F,0,0.2727879,11048 -97905,CN(C)S(=O)(=O)Nc1cc(F)cc(F)c1,0,0.25381336,12217 -97916,CCNC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.20314687,15718 -97927,CC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O,0,0.35061756,7353 -97951,CC(C)(C)c1nnc(NC(=O)c2cccnc2Cl)s1,0,0.28014505,10617 -97954,COc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)ccc1-n1cnnn1,0,0.28738663,10211 -97966,CCOC(=O)c1c(O)cc(C)[nH]c1=O,0,0.2557939,12103 -97972,O=C(CC1NCCc2ccccc21)Nc1ccccc1Cl,0,0.27924594,10673 -98013,COc1ccc2c(c1)NC(c1cc(Cl)cc(Cl)c1O)c1cccn1-2,0,0.75612146,484 -98016,COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1,0,0.67921454,919 -98027,COc1cc(C=O)ccc1Oc1cnccn1,0,0.4318897,4805 -98035,CCOC(=O)c1cnc2c(cnn2C)c1NCc1ccc(OC)cc1,0,0.46683118,3899 -98041,COc1ccc(CNC(=O)c2ccc[nH]2)cc1,0,0.19702174,16215 -98049,CN(C)C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.49743226,3295 -98051,COC(=O)c1ccc(Cn2cc(C(F)(F)F)cc([N+](=O)[O-])c2=O)cc1,0,0.36870688,6715 -98058,CC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1,0,0.24154676,13007 -98077,COc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C,0,0.446525,4432 -98089,CCOc1cc(C(=O)Nc2ncn[nH]2)cc(OCC)c1OCC,0,0.24256694,12947 -98094,NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,0,0.2814251,10537 -98096,NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,0,0.32599145,8384 -98097,O/N=C1\CCCc2ccccc21,0,0.2933443,9911 -98116,COc1ccc(-c2nc3ncnn3cc2C)cc1F,0,0.5363893,2577 -98121,NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.2121197,15022 -98143,CCCC/C=C1\CCc2c([nH]c3ccccc23)C1=O,0,0.6975971,800 -98144,COc1ccc2c(c1)CCc1cnc(N)nc1-2,0,0.6372943,1317 -98146,CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O,0,0.7103139,717 -98147,CCOC(=O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.1542765,19480 -98164,CCN(CC)C(=O)CS(=O)(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.20476465,15594 -98172,Fc1ccccc1N1CCN(Cc2cnc(Cl)s2)CC1,0,0.26316878,11644 -98196,CC1(C)CN(c2cccc(C#N)c2)C1=O,0,0.2057148,15522 -98214,O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12,0,0.38048002,6298 -98232,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3ccco3)nn12,0,0.44161996,4556 -98253,CCOC(=O)CC(c1ccc(N)cc1)n1c(C)ccc1C,0,0.2506901,12423 -98260,CN(C)/C=C(/C(=O)c1ccccc1Cl)S(C)(=O)=O,0,0.3316439,8138 -98265,COc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2Cl)cc1,0,0.30416352,9369 -98272,COCc1cc(C)n(CC(=O)Nc2cccc(C)c2)c(=O)c1C#N,0,0.31786087,8735 -98287,CC(=O)Nc1nn(C)c2nc(C)cc(C)c12,0,0.31082344,9061 -98303,S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccccc1,0,0.34773582,7469 -98321,CC(C)N(C)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.36653224,6801 -98325,CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.30308506,9430 -98333,Nc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1,0,0.6180904,1510 -98369,CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,0,0.40176195,5645 -98379,CCCCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.18857415,16858 -98380,O=C(Nc1ccccc1)Nc1ccccc1-n1ccnc1,0,0.27707908,10783 -98390,COC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12,0,0.45454913,4215 -98392,CN(C)/C=C/C(=O)Oc1ccc(Cl)cc1Cl,0,0.50473243,3149 -98440,Cc1sc2ncnc(NCc3cccnc3)c2c1C,0,0.3224181,8535 -98451,Fc1ccccc1Cc1ccc(Cl)nn1,0,0.22016725,14477 -98478,CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.2617416,11728 -98479,COC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.31581852,8848 -98520,CC(C)(C)NC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.22569454,14088 -98537,Cc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.25377202,12220 -98553,CCN(CC)C(=O)C(=O)c1cccn1-c1c(Cl)cccc1C#N,0,0.33313158,8072 -98557,CCCSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1,0,0.3308583,8185 -98564,CCNc1nc(Oc2ccc(OC)cc2)cc(C(F)(F)F)n1,0,0.38685232,6094 -98569,O=C(c1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,0,0.35334948,7234 -98574,Fc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2CCN2CCOCC2)cc1,0,0.6054326,1648 -98600,CC(C)Nc1cc(CSc2ccccc2)nc(-c2ccccc2)n1,0,0.3280548,8295 -98604,O=C(N1CCCC1)C(F)(F)Oc1ccc(F)cc1,0,0.13686915,20683 -98608,CNC(=O)c1csc(-c2ccc(Cl)cc2)n1,0,0.28488848,10347 -98617,CCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21,0,0.28193796,10512 -98620,CCOC(=O)n1c(=O)n(Cc2ccc(F)cc2)c2ccccc21,0,0.26126546,11760 -98624,O=C(Nc1ccc(F)cc1F)c1cncc(Br)c1,0,0.32922423,8245 -98657,CC(=O)N(C(C)=O)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C,0,0.27775866,10749 -98665,COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1,0,0.25390208,12210 -98676,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1,1,0.8614575,146 -98703,Cc1cc2ncc(S(=O)(=O)C(C)(C)C)c(N)n2n1,0,0.17818011,17649 -98706,N/C(=N\OC(=O)CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,0,0.07772311,23397 -98728,COc1c(Cl)cc(C(=O)NN)cc1Cl,1,0.36340275,6901 -98737,Cc1nn(C)c(=S)n1-c1ccc(Cl)cc1,0,0.3036292,9402 -98739,COc1ccc(-c2cc(CS(=O)(=O)c3ccccc3)on2)cc1,0,0.35224715,7280 -98779,Cc1nnc(-c2ccc(Cl)cc2)[nH]c1=O,0,0.30104023,9525 -98816,COc1ccc(CNc2c(CO)cnc3c2cnn3C)cc1,0,0.48219287,3577 -98881,Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O,0,0.2049242,15580 -98887,COc1ccc(NC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.15605423,19361 -98895,N/C(=N\O)c1ccccc1-n1cccc1,0,0.3960457,5819 -98899,Cc1ccc(Cn2ccc(C3CC3)n2)cc1,0,0.269389,11244 -98909,CN(C)/C=C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1,0,0.47906724,3648 -98910,Cc1ccc(NC(/C=C/N(C)C)=C/C(=O)C(F)(F)F)c(C)c1,0,0.3480512,7460 -98920,c1coc(-c2ccnc(-n3cccc3)n2)c1,0,0.34179345,7722 -98925,COc1ccc(CNC(=O)c2ccc[nH]2)cc1Cl,0,0.21517642,14807 -98933,COc1cccc2c(Cl)c(CCCl)c(C)nc12,0,0.7705186,417 -98938,CCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C,0,0.40604642,5513 -98953,c1ccc2nc3c(cc2c1)CCCCC3,1,0.37044886,6645 -98977,O=C(Cn1cncn1)NCc1cc(F)ccc1F,0,0.12917137,21181 -99031,O=C(OCc1cncs1)c1ccccc1,0,0.24269901,12933 -99036,CCc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,0,0.2282597,13904 -99044,CC(Sc1cnccn1)C(=O)O,0,0.25429288,12187 -99076,OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O,0,0.30254245,9455 -99086,Cc1ccccc1C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.36819616,6736 -99107,O=C(Cn1cccn1)c1ccccc1,0,0.28527737,10326 -99121,Cc1cc(C)cc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.42410094,4999 -99177,CNC(=O)c1cc2cc(Br)ccc2s1,0,0.33604354,7955 -99198,CCOC(=O)C(O)(CC(=O)c1ccc(Cl)cc1)C(=O)OCC,0,0.12693563,21317 -99210,COc1nc(-c2ccccc2)nnc1-c1ccccc1,0,0.41719955,5217 -99212,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.15586136,19376 -99216,CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.26056683,11800 -99217,O=C(O)CC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O,0,0.13781749,20626 -99221,O=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)F,0,0.12879312,21213 -99230,C#CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.42600277,4949 -99247,C=CCN1C(=O)C(O)(CC(=O)c2ccco2)c2cc(Br)ccc21,1,0.47107947,3800 -99253,O=C(NC1CCSC1=O)c1cccc(Cl)c1,0,0.16479151,18723 -99261,Cn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O,0,0.5819296,1938 -99265,Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F,0,0.797968,316 -99279,CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.67329836,971 -99320,Clc1cccc(N2CCNCC2)n1,0,0.32484213,8430 -99363,CCOC(=O)c1sc2nccc(OC)c2c1N=CNOC,0,0.40101713,5669 -99388,O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)cc1,0,0.31433168,8896 -99397,Cc1cc(C)c(S(C)(=O)=O)c(Oc2cccc(C(F)(F)F)c2)n1,0,0.48881796,3462 -99404,Cc1cc(=O)n(C)c2ccccc12,0,0.3003213,9555 -99418,COc1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.5739567,2053 -99437,CC(C)c1ccc(/C=C/C(=O)CCC(=O)O)cc1,0,0.41236836,5339 -99455,CN(C)/C=N/C(=S)Nc1cc(Cl)cc(Cl)c1,0,0.5629724,2197 -99456,CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(OC)c1,0,0.24605589,12729 -99463,CC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.14566463,20089 -99491,CCOC(=O)COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,0,0.32687107,8347 -99508,CSC(=NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21238118,15010 -99516,COc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.4888357,3461 -99526,COC(=O)c1cc(C#N)c(N2CC(C)OC(C)C2)nc1C,0,0.22884127,13855 -99534,CCOC(=O)Cc1nnc(-c2ccccc2)o1,0,0.13206999,21011 -99553,CC(Oc1ccc(Cl)cc1)c1ccn[nH]1,0,0.2667007,11408 -99569,C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CCC3[C@@H]1CCC2=O,0,0.41592073,5251 -99577,c1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.47914892,3647 -99596,O=C(O)CS(=O)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.10072445,22637 -99604,O=[N+]([O-])c1cc(/C=N\O)ccc1Oc1ccc(F)cc1,0,0.45439234,4221 -99611,c1ccc(-c2ccnc3ncnn23)nc1,0,0.2843474,10375 -99615,CCOC(=O)CS(=O)(=O)c1ccc(O)cc1,0,0.34628493,7538 -99619,CCOC(=O)C1CCN(Cc2cc(C(C)C)c(O)c(C(C)C)c2)CC1,0,0.2964455,9755 -99682,Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O,0,0.3519603,7291 -99685,COC(=O)c1ccccc1Sc1ncnc2onc(C)c12,0,0.37049133,6643 -99686,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)cc1,0,0.37022367,6650 -99694,CC(C)COC(=O)n1c(=O)oc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.113660395,22039 -99700,CN(C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.21605223,14760 -99715,O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.48327634,3562 -99724,CCCCNc1nc(C)c(C(C)=O)cc1C#N,0,0.3577583,7092 -99726,COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1,1,0.67405874,968 -99743,COC(=O)C(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.15744255,19255 -99744,Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.2963617,9760 -99748,CCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.16988173,18313 -99758,C#CCSc1ncc(-c2ccccc2)cn1,0,0.2600913,11825 -99777,Cc1cccc(C)c1NC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.40631104,5506 -99788,CC(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.27017593,11206 -99791,O=c1[nH]c(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.56147826,2224 -99794,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1,0,0.35810053,7083 -99819,COC(=O)C1CC(O)CN1S(=O)(=O)c1cccs1,0,0.16884895,18397 -99882,CC1CCCC(NC(=O)CCn2c(=S)oc3ccccc32)C1C,0,0.21305479,14962 -99889,Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1,0,0.26696917,11385 -99897,CC(=O)Nc1sc2c(c1C(c1ccccc1Cl)N1CCN(CCO)CC1)CCCC2,0,0.4231026,5030 -99898,CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC)cc12,0,0.26475152,11524 -99902,Clc1cccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1,0,0.21061812,15140 -99904,CCN=C(NCC)SC1CC(=O)N(c2ccc(OCC)cc2)C1=O,0,0.2472064,12649 -99923,CCN(CC)C(=O)CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,0,0.3059611,9276 -99927,COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)c1,0,0.31480867,8878 -99971,O=C(O)CS(=O)(=O)c1ncc(Cl)cc1Cl,0,0.2783116,10720 -99996,CN(C)/C=N/c1nc2nccc(-c3cccnc3)n2n1,0,0.2718921,11102 -100000,O=C(N/C=C/c1ccco1)OCc1ccccc1,0,0.49899215,3266 -100031,O=C(O)c1sccc1OCc1ccccc1,0,0.111518264,22143 -100041,COc1ccc(N/C=C(\C(C)=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.45053005,4319 -100069,Cc1ccc(/C=[N+](/C)[O-])cc1,0,0.49287787,3390 -100075,Cc1ccc(NC(=O)OCc2cc(-c3ccccc3)on2)cc1,0,0.31423557,8904 -100096,COC(=O)c1sccc1NC(=O)c1ccccc1,0,0.27245304,11071 -100100,O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)c1ccccc1,0,0.25151318,12378 -100102,COc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(OC)c1,0,0.63528967,1333 -100123,Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl,1,0.74443114,546 -100128,Clc1cccc(CNCCNCc2cccc(Cl)c2)c1,0,0.5070721,3107 -100139,CN(C)c1ncccc1-c1nc2ccccc2s1,0,0.6007296,1699 -100164,CC(=O)c1cnc(-c2ccccn2)s1,0,0.36257178,6918 -100168,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.09540546,22866 -100186,CCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1,0,0.41551954,5260 -100208,O=C(Nc1nc2ccccc2[nH]1)c1cccs1,0,0.5126887,3013 -100228,CSc1nc(=O)n2cc(C)ccc2n1,0,0.35664874,7128 -100229,O/N=C/c1cn(-c2ccccc2)nn1,0,0.4360992,4689 -100244,Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N)n1,0,0.40512964,5536 -100250,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCN(C)C)cc1,1,0.85359967,163 -100253,CCOC(=O)c1nc(NCc2cccc(OC)c2)c2ccccc2n1,0,0.4900828,3444 -100260,CNC(=O)NC(=S)NC(=O)c1ccccc1Cl,0,0.4447793,4466 -100277,Nc1ccccc1-c1nnc(-c2ccccc2N)n1N,0,0.45671406,4149 -100299,Cc1cc(NC(=O)c2sc(Nc3ccc(F)cc3)nc2N)no1,0,0.49508002,3340 -100348,C=CCNC(=S)Nc1ccc(Cl)cc1,0,0.44327888,4511 -100381,Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.642986,1251 -100383,O=[N+]([O-])c1ccccc1OCc1nc(-c2cccs2)no1,0,0.24542308,12767 -100406,NC(CSCc1ccccc1Cl)C(=O)O,0,0.2152489,14801 -100436,Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)NN)s2)n1,0,0.59624356,1758 -100447,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.3365058,7942 -100459,NNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.6940984,823 -100468,CCOC(=O)C(=Cc1ccc(-n2ccnc2)cc1)C(=O)OCC,1,0.5363398,2578 -100509,COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)CC2)cc1,0,0.31601384,8839 -100522,On1c(-c2ccccc2)nc2ccccc21,0,0.27617058,10838 -100533,NC(CSCc1cccc(Br)c1)C(=O)O,0,0.22897558,13842 -100534,COCCn1c(SCC(=O)NNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc2c1=O,0,0.17783901,17683 -100548,CC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1,0,0.20225029,15792 -100563,COc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC)n1,0,0.548457,2414 -100567,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.18103229,17452 -100572,CCOC(=O)Cc1csc(NC(=O)COc2c(C)cccc2C)n1,0,0.09078649,23028 -100589,Cc1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.14012025,20469 -100592,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.29718873,9717 -100621,Cc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1,0,0.3900441,5998 -100668,Clc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1,0,0.630684,1381 -100676,CC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.16790204,18472 -100709,Cc1cc(C)c(S(C)(=O)=O)c(N(C)NC(=O)c2c(F)cccc2F)n1,0,0.5884768,1855 -100748,O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1,0,0.36658415,6800 -100754,Fc1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.24668899,12680 -100757,COc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1,0,0.34910595,7414 -100768,COc1cccc(CN=C2Nc3ccccc3CS2)c1,0,0.4306189,4833 -100787,S=c1[nH]nc(Nc2ccccc2)s1,0,0.2578533,11975 -100817,O=C(O)CSc1nnc2c(n1)[nH]c1ccccc12,0,0.13232407,20987 -100828,CCn1cc(CCC(=O)O)c(C)n1,0,0.18084738,17463 -100834,O=C(O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,0,0.16200674,18936 -100844,Fc1cccc2ncnc(OCc3ccccc3)c12,0,0.40747982,5479 -100882,Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br,0,0.36004043,7008 -100889,COC(=O)c1oc2ccccc2c1NC(=O)/C=C/C(=O)O,0,0.34571168,7564 -100985,Cn1c2ccccc2c(=O)c2c(O)cccc21,0,0.67432255,966 -100990,Cc1cc2nc(N=C(N)N)nc(C)c2cc1C,1,0.51201594,3021 -100993,CC(=O)CCc1c(C)nc2ccc(C)cc2c1Cl,0,0.31063527,9068 -101025,Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1,0,0.10638848,22381 -101038,O=Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1O,0,0.6815562,898 -101039,CCOC(=O)C1CNc2cc(S(=O)(=O)CC)ccc2O1,0,0.20799945,15328 -101062,Cc1ccc(-c2cnc3c(Cl)c(C)nn3c2)cc1,1,0.55781335,2277 -101077,COc1ccc(-c2ccnc3cc(C(=O)O)nn23)cc1,0,0.18248962,17321 -101078,Clc1ccc(-c2cc(COc3ccccc3)on2)cc1,0,0.43393666,4745 -101088,CC(=O)Nc1ccc(OCCF)cc1,0,0.23949255,13147 -101123,Nc1c(S(=O)(=O)c2ccccc2)csc1C(=O)O,0,0.20082048,15913 -101127,OC(CSc1ccc(F)cc1)CN1CCN(c2ccccc2)CC1,0,0.19570081,16329 -101178,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O,0,0.15725622,19269 -101232,Cc1ccccc1C(=O)Nc1ccnc(-c2ccncc2)n1,0,0.33906257,7849 -101244,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1ccc(F)cc1,0,0.4443563,4479 -101248,Cc1noc2ncnc(Sc3ccc(Br)cc3)c12,0,0.4560735,4168 -101257,CC(C)(C)c1nc(NC(=O)Nc2ccccc2)sc1Br,0,0.34958908,7395 -101272,OC1/C(=C/c2ccccc2C(F)(F)F)N2CCC1CC2,0,0.41711745,5219 -101276,O=S1(=O)CCN(Cc2ccc(F)cc2)CC1,0,0.2056195,15532 -101288,Cc1ccccc1NC(=O)c1nn(-c2ccc(F)c(F)c2)ccc1=O,0,0.3145287,8889 -101304,COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)cc(OC)c1,0,0.17345034,18036 -101312,O=c1[nH]c(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12,0,0.31648016,8811 -101335,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1Cl,0,0.3043054,9360 -101344,COc1ccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.22863697,13875 -101356,Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1C,0,0.23348266,13544 -101359,COC(=O)c1cc(C#N)c(OC(C)C)nc1C,0,0.27294216,11027 -101366,Cc1ccc(S(=O)(=O)c2cc3ccccc3nc2N)cc1,0,0.68272114,893 -101386,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(Br)cc1,0,0.20660654,15452 -101397,CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.31323364,8959 -101405,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1,0,0.2728132,11043 -101419,OC1CCN(CC(O)C(F)(F)F)CC1,0,0.2890463,10136 -101424,CC(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.25198,12334 -101439,COc1ccc(Oc2ccccc2C#N)cc1,0,0.3317813,8134 -101472,CN(C)/C=N/c1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,0,0.33302513,8075 -101473,CCOC(=O)c1ccc(N=c2ssnc2Cl)cc1,0,0.2476234,12622 -101475,CN(C)c1ccc(C(C#N)c2ccccc2)nn1,0,0.3139657,8918 -101487,Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-],0,0.3396011,7822 -101516,COc1ccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1OC,0,0.31291822,8972 -101527,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(F)cc1,0,0.2811632,10557 -101535,COc1cc(C#N)c(N=C(SCC#N)N2CCOCC2)cc1OC,0,0.19664775,16251 -101538,NC(=O)c1ccccc1OCC(=O)c1ccc(Cl)cc1,0,0.25201347,12330 -101558,COCCCNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.22803855,13915 -101578,Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c(C)c1,0,0.14907995,19840 -101580,CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1,0,0.67980534,914 -101620,COc1cnc(-c2cccc(C(F)(F)F)c2)nc1OC,0,0.4395081,4601 -101625,Cc1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1C(=O)N2,0,0.6682527,1011 -101662,CC1(C)CNc2cc(N)ccc2S1,0,0.24660458,12685 -101679,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)cc1,0,0.32677636,8350 -101684,COC(=O)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.13372001,20894 -101688,NC(=O)Cc1ccc(C(=O)c2ccccc2F)s1,0,0.17930421,17581 -101695,CO/N=C/C(C#N)=C/c1ccc(OC)c(OC)c1,0,0.5625479,2206 -101746,O=C(/C=C/N1CCc2ccccc21)C(F)(F)F,0,0.33840966,7864 -101759,O=c1[nH][nH]cc1C=Nc1ccc(Cl)cc1Cl,0,0.5885097,1854 -101779,Cc1cc(C(F)(F)F)nn2cnnc12,0,0.18452403,17170 -101784,CCOC(=O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.3684896,6723 -101820,CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1,0,0.19482401,16396 -101823,Cc1[nH][nH]c(=O)c1C=NCc1cccc(C(F)(F)F)c1,0,0.10447926,22450 -101835,COCc1[nH][nH]c(=O)c1C=Nc1ccc(OC(F)(F)F)cc1,0,0.40997192,5408 -101844,O=C(/C=C/N1CCc2ccccc21)C(F)(F)Cl,0,0.39946142,5711 -101883,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C#N,0,0.4739075,3754 -101892,NC(=O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,0,0.14020042,20462 -101905,COc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1,0,0.32986638,8221 -101924,CC(=O)Nc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.457603,4132 -101939,Cc1ccnc(NC(=O)COc2ccc(Cl)cc2)n1,0,0.23523125,13428 -101944,CC1=NNC(=O)C1CC(=O)N/N=C/C=C/c1ccccc1,0,0.26658863,11415 -101945,Nc1c(C(=O)c2ccccc2)oc2ccc([N+](=O)[O-])cc12,0,0.606863,1630 -101961,C=CCNC(=O)c1cc2sccc2n1C,0,0.20919447,15244 -101971,COc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1,0,0.3839497,6185 -101994,NC(=O)c1ccc(N=Cc2c(O)n(Cc3ccco3)c(=O)[nH]c2=O)cc1,0,0.42176592,5080 -102005,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(=O)O)nnc2-c2ccc(Cl)cc2)cc1,0,0.26637977,11427 -102017,CCOC(=O)c1cc(C(=O)NN)c(=O)[nH]c1C,0,0.16218065,18924 -102034,N/C(=N\c1nc(CSc2ccccn2)cc(=O)[nH]1)Nc1ccc(Cl)cc1Cl,0,0.5614503,2226 -102048,CCN(CC)C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.09848975,22738 -102064,O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.26446548,11545 -102069,CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1,0,0.13064681,21098 -102082,Cc1nc(C)c(C(=O)O)s1,0,0.13109915,21069 -102111,CCc1nnc(NC(=O)C(CC)CC)s1,0,0.18209435,17362 -102124,Cc1nc(NC(=O)CN2CCC(O)(c3ccc(F)cc3)CC2)sc1C,0,0.20491964,15581 -102161,Cc1ccc(CNC(=O)C2CCC(CNc3nc(=S)[nH]c4ccccc34)CC2)cc1,0,0.28827715,10173 -102221,CS(=O)(=O)c1ccc2sc(NC(=O)c3cc4ccccc4o3)nc2c1,0,0.6196105,1490 -102229,COc1ccccc1/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.7587023,462 -102238,CCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1,0,0.57157785,2084 -102239,Cc1cc2c(c(SCC(N)=O)n1)C(=O)OC2,0,0.16377409,18799 -102257,CC(=O)n1cc(/C=N/NC(N)=S)c2ccccc21,0,0.63912946,1298 -102274,CCCNC(=O)CCc1c(C)nc2nc(C)nn2c1C,0,0.14497535,20136 -102282,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.20019592,15966 -102286,Nc1cc(=O)nc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1,0,0.24970016,12491 -102289,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cnc[nH]1,0,0.2340911,13502 -102298,COc1ccc(C2Nc3ccccc3C(=O)N2NC(C)=O)cc1OC,0,0.44764668,4395 -102300,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.30764154,9212 -102314,CC1=NNC(=O)C1CC(=O)N/N=C(\C)c1cccs1,0,0.22839224,13893 -102328,O=C(O)C1Sc2[nH]c(=O)sc2C2c3ccc(O)cc3OC(=O)C12,0,0.44531468,4454 -102329,CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1,1,0.90213376,79 -102352,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(O)cc1,0,0.48098642,3606 -102358,Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1,0,0.21295618,14964 -102361,COc1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1,0,0.5290609,2698 -102364,COCCCNC(=O)CSc1ccsc1[N+](=O)[O-],0,0.18237928,17338 -102422,C=CCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.34201297,7713 -102423,Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCC3)c1,0,0.16790651,18470 -102425,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.22868308,13869 -102438,O=C(N/N=C/c1ccncc1)c1ccc(Cl)cc1,0,0.56137943,2229 -102439,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1F,0,0.17669755,17777 -102447,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(O)c1,0,0.17137581,18184 -102452,CCCCN(CC)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10184334,22580 -102461,O=[N+]([O-])c1cnn(-c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1,0,0.7534426,507 -102462,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(oc3ccccc32)c1=O,0,0.29443797,9851 -102476,Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c(C)c1,0,0.36574024,6827 -102507,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.43004587,4840 -102509,COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c1,0,0.30708426,9236 -102537,CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N,1,0.5374607,2555 -102577,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.35318848,7240 -102581,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.4439287,4488 -102603,COc1ccc2c([N+](=O)[O-])c(Cl)[nH]c2c1,0,0.50604504,3126 -102607,N#Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.5676444,2144 -102636,COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1,0,0.44433823,4480 -102637,COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc(-c3ccccc3)c2C)cc1,0,0.320134,8629 -102639,COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1,0,0.5717304,2080 -102641,O=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1,0,0.5904792,1832 -102650,CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1,0,0.16797355,18467 -102654,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccc(Cl)cc1,0,0.23106307,13716 -102666,CCC(C(=O)O)n1nc(-c2ccccc2)c2cc(Cl)ccc21,0,0.49075824,3428 -102682,Cc1c[nH]c(=O)c([N+](=O)[O-])c1,0,0.21097308,15116 -102712,NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.18777105,16922 -102723,NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1,0,0.49614322,3318 -102726,Cc1ccc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1,0,0.38454235,6167 -102732,CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4c[nH]c(=O)[nH]c4=O)cc3C2=O)c1,0,0.25208193,12323 -102749,Cc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.25433913,12186 -102770,COc1cccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O,1,0.8733412,122 -102791,COc1cc(OC)cc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)c1,0,0.6251501,1436 -102793,CC(=O)N/C(=C\c1ccc(Br)s1)C(=O)O,0,0.1577058,19231 -102804,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.19864452,16095 -102813,C=CCNS(=O)(=O)c1cc(S(=O)(=O)NCC=C)c(OC)cc1OC,0,0.35744488,7102 -102823,O=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1,0,0.5272953,2731 -102831,CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cc(O)ccc1O2,0,0.51828486,2901 -102855,COc1cc(/C=C/C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.43180728,4808 -102870,O=c1oc2ccccc2c2oc3cc(O)c(O)cc3c12,0,0.60709834,1626 -102882,COc1ccc(N=Cc2[nH]c3ccccc3c2O)cc1,0,0.7576865,471 -102884,O=C(CNS(=O)(=O)c1cccs1)NCc1ccc(F)cc1,0,0.20123197,15875 -102892,O=c1cc(O)c2sc(Nc3ccc(F)c(Cl)c3)nc2[nH]1,0,0.7485905,527 -102894,CN(C)/C=C/c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],0,0.52410555,2785 -102905,O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.4704688,3813 -102915,O=c1nc(N/N=C/c2ccco2)cn[nH]1,0,0.4768308,3694 -102917,O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.16312063,18849 -102919,COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O,0,0.29076657,10055 -102949,Cc1c(NC(=O)c2cc(-c3ccccc3O)on2)c(=O)n(-c2ccccc2)n1C,0,0.28639695,10260 -102963,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21,0,0.42937884,4860 -102967,CCc1cccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.35703674,7116 -102976,CCOC(=O)CS(=O)(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.20191613,15811 -102977,CCCOc1ccc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.21286462,14972 -103012,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.1870711,16975 -103015,Fc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S,0,0.47519663,3727 -103035,O=c1[nH]ncc(N/N=C\c2ccc(O)cc2O)c1Cl,0,0.79886574,311 -103047,CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.28176704,10517 -103090,COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)cc1,0,0.123934984,21491 -103128,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2OCC)CC1,0,0.13744849,20645 -103147,NC(=S)N/N=C/c1ccc(/C=N/NC(N)=S)cc1,1,0.7107438,713 -103170,CC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1,1,0.89704436,84 -103192,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.5981017,1735 -103223,CC(C)(CO)C(O)C(=O)NCCC#N,0,0.32482582,8431 -103227,C/C(=N/O)c1ccccn1,0,0.3354949,7983 -103239,Cc1csc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)n1,0,0.15484603,19448 -103245,Cc1ccc(C)c2sc(NC(=O)CN3C(=O)CCC3=O)nc12,0,0.18230072,17347 -103262,C=CCCCCCCCC(=O)OC,0,0.20134598,15865 -103275,CC(=O)c1sc(N/N=C/c2cccc(O)c2)nc1C,0,0.58929735,1845 -103305,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C(C)C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.16721147,18535 -103308,COc1cc2c(cc1OC)C(=O)N(C)CC2,0,0.4481073,4383 -103318,COc1cc(=O)n(C)c2c(O)cccc12,0,0.28973973,10097 -103335,CC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2,0,0.31012252,9093 -103338,Cc1ccc(N2C(=O)CSC2=S)cc1C,0,0.2723193,11080 -103356,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1OC,0,0.10172853,22584 -103364,Cn1c(NNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.09899923,22712 -103367,CCOC(=O)Cc1csc(NC(=O)c2cc(=O)c3ccccc3o2)n1,0,0.21594909,14764 -103374,CCc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.12813212,21250 -103375,Cn1c(SCC(=O)Nc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.20013803,15973 -103397,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](C)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.16670671,18570 -103403,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.24203953,12980 -103416,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccc(F)cc1,0,0.30876854,9148 -103432,Fc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.25495878,12148 -103434,N#Cc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1,0,0.42812824,4896 -103446,C[C@@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.14572048,20083 -103482,CN(C)/C=C1\C(=O)N(c2ccc(Cl)c(Cl)c2)CS1(=O)=O,0,0.48388404,3550 -103506,O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O,0,0.4920306,3406 -103521,CNc1[nH]ncc1[N+](=O)[O-],0,0.231876,13642 -103532,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Br)cc1,0,0.3550479,7186 -103565,Cn1nc(-c2ccccc2)c(C(=O)NCC(=O)O)c1Cl,0,0.1658488,18642 -103568,COC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(C#N)cc1,0,0.5978076,1738 -103576,O=c1c2ccc(Cl)cc2nc(-c2ccc([N+](=O)[O-])cc2)n1O,0,0.38602978,6126 -103579,NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1,0,0.25459656,12171 -103598,O=Nc1c2cc(-c3ccccc3)[nH]nc-2c2ccccc12,0,0.5908536,1827 -103603,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,0,0.22962213,13806 -103632,CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n2ccccc12,0,0.29742447,9706 -103638,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,0,0.5605201,2240 -103650,O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccccc1,0,0.3726205,6558 -103683,COc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1,0,0.42345864,5018 -103689,CSc1ccc(NC(N)=S)cc1,0,0.38505536,6155 -103695,O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)no1,0,0.30727473,9227 -103717,O=C(NCc1ccccc1)c1ccccc1Br,0,0.2321283,13627 -103718,C=CCOC(=O)C1=C[C@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.19147077,16629 -103725,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.15275599,19582 -103739,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccn1,0,0.16266203,18890 -103742,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])n(C)c1=O,0,0.31283396,8975 -103744,CCO[C@H]1OC(C(=O)O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO,0,0.092224695,22960 -103749,C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.292751,9945 -103752,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.212789,14976 -103773,Cc1noc(C)c1COC(=O)c1ccc(N(C)C)cc1,0,0.23985736,13128 -103787,O=C1CN(C(=O)/C=C/c2cccc(Cl)c2)c2ccccc2N1,0,0.69652694,808 -103793,CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1,0,0.23742825,13283 -103796,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.13111806,21066 -103806,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.18584022,17074 -103815,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.14021765,20459 -103818,COc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1,0,0.3198276,8646 -103828,Cc1cc(C)n2nc(CCCO)nc2n1,0,0.14401908,20209 -103829,NNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.25235966,12310 -103842,COCCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.41635698,5237 -103848,C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.13111806,21067 -103869,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.212789,14977 -103908,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.17199898,18137 -103918,O=C(O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.17413355,17984 -103929,C[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.15917374,19129 -103942,O=C(O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.10668262,22366 -103950,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.21076505,15132 -103959,CC(C)(C)[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1,0,0.086721696,23156 -103961,O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.27055028,11182 -103962,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.20116647,15878 -103983,CSc1ncccc1C(=O)Nc1nnc(C2CC2)s1,0,0.17327087,18054 -104000,C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2462023,12719 -104003,C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.15913051,19133 -104012,C=CCOC(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1,0,0.20127186,15871 -104020,O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.13242632,20980 -104061,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2)c1C,0,0.44032982,4585 -104062,CCc1ccc(NC(=O)C(C)OC(=O)C2CCC(=O)N2)cc1,0,0.09238772,22955 -104109,CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.21249437,15000 -104114,COc1ccc(NC(=O)CCc2nc3ccccc3s2)c(OC)c1,0,0.23499498,13443 -104118,O=C1CC(c2ccccc2F)C2=C(COC2=O)N1,0,0.38915265,6021 -104148,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.14049646,20441 -104153,Cc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)c(C)c1C,0,0.18421307,17193 -104155,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(F)cc1,0,0.091179594,23017 -104187,COC(=O)CNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.0993781,22693 -104196,COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.52172184,2836 -104211,O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)Nc2ccccc21,0,0.81151146,272 -104219,O=C(COc1ccccc1[N+](=O)[O-])NC1CC1,0,0.21663181,14720 -104228,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.17258942,18095 -104239,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.1931829,16506 -104281,On1nnc2ccc(C(F)(F)F)cc21,0,0.1951214,16377 -104304,COc1ccccc1N1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1,0,0.27064046,11180 -104317,C/C=C/c1ccc(OCC(O)CN2CCCCC2CC)c(OC)c1,0,0.22685908,14010 -104340,COCCNC(=O)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.19872794,16090 -104343,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(N(C)C)c1,0,0.25682655,12025 -104374,COc1ccc(CC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.21437174,14862 -104377,CC(C)CC(=O)Nc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.12971663,21153 -104404,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1,0,0.13544212,20789 -104407,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(C)C)cc1,0,0.16543962,18669 -104411,Cc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.23677519,13333 -104417,Cc1ccsc1/C=N/NC(=S)NCCc1ccccc1,0,0.6284201,1406 -104421,CC/C(=N\NC(=S)NC(C)C)c1ccc(OC(F)F)cc1,0,0.46279886,4008 -104423,Cc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)c1,0,0.6001294,1704 -104471,C/C(=N\NC(=O)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.20614773,15490 -104480,CCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O,0,0.15872741,19154 -104496,O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2cccc(Cl)c2)CC1,0,0.4038739,5570 -104497,C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1,0,0.4659052,3927 -104523,COc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)OC2)cc1,0,0.5614093,2228 -104528,COC(=O)c1ccc(CNC(=O)COC(=O)COc2ccc(OC)cc2)cc1,0,0.15721253,19272 -104529,CCOC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1,0,0.3831176,6206 -104539,COc1ccc(C(=O)N/N=C/C2CC=CCC2)cc1OC,0,0.16590941,18634 -104554,Cc1ccc(CN2CCN(/N=C/c3cccn3C)CC2)c(C)c1,0,0.2898252,10092 -104555,CCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)n(CCC)c1=O,0,0.30404487,9377 -104565,COc1cccc(OC)c1C(=O)OCC(=O)/C(C#N)=C(\C)N,0,0.18310872,17273 -104568,CCCCN(C(=O)/C=C/c1ccc(OCC(C)C)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.31307203,8963 -104593,Cc1ccsc1/C=N/NC(=S)NCc1ccccc1,0,0.5553256,2311 -104599,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1,0,0.23156625,13675 -104633,CCc1cc(C(=O)NNC(=O)CCl)sc1C,0,0.86190414,144 -104642,CC(C)CN(C(=O)c1ccco1)c1nc2ccccc2s1,0,0.2936288,9899 -104671,Cc1ccc(NC(=S)/C(=C(\[O-])c2ccc(F)cc2)[n+]2ccccc2)cc1,0,0.25381866,12216 -104706,Fc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1Cl,0,0.26350647,11620 -104733,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)C1CCS(=O)(=O)C1,0,0.22603862,14066 -104744,Nc1cccc(C(=O)N/N=C/c2ccsc2)c1,0,0.38258633,6225 -104757,COc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.17218493,18120 -104768,CCN(C(=S)NCc1ccccc1)c1ccccc1,0,0.3737774,6515 -104786,CCOc1ncccc1C(=O)Nc1cccc(Cl)c1Cl,0,0.45294526,4256 -104789,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1OC,0,0.5328618,2639 -104790,Cc1c(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.19234872,16561 -104803,CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2,0,0.372522,6560 -104844,CCc1ccc(NC(=S)Nn2cnnc2)cc1,0,0.32886755,8261 -104849,Cc1nc(Oc2ccccc2)c2ccsc2n1,0,0.20330812,15703 -104860,Cc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.247083,12654 -104865,CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)cc1,0,0.3997831,5704 -104866,CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1451171,20121 -104871,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1F,0,0.12495758,21431 -104891,Cc1nc(N)sc1C(=O)OCC(C)C,0,0.13690232,20679 -104902,CCNC(=S)NNc1nncc2ccccc12,0,0.31832674,8708 -104932,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(N)cc1,0,0.304513,9349 -104937,C/C(N)=C(/C#N)C(=O)COC(=O)C(c1ccccc1)c1ccccc1,0,0.17722203,17734 -104957,CCOCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1,0,0.4014269,5661 -104962,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccccn1,0,0.15273666,19584 -104963,COc1cc(CC(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.15694164,19291 -104971,NC(N)=N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.57865065,1979 -105045,CC(Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(N)=O,0,0.11389738,22022 -105059,Cc1cccc(-c2cc(N)n(-c3ccccc3)n2)c1,0,0.56278974,2200 -105065,CC(C)(C)C(=O)/C=C1\NC(=O)CS1,0,0.31440267,8893 -105079,COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1,0,0.5336781,2624 -105135,CCOc1ccccc1NC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.2584893,11931 -105185,Cc1cccc(C)c1NC(=O)c1sc(N)nc1-c1ccccc1,0,0.4692592,3840 -105204,C=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.46383294,3982 -105247,COC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.18602534,17064 -105265,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.17028883,18280 -105310,CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1,0,0.4304394,4838 -105325,COc1ccccc1NC(=O)COC(=O)C1CC1,0,0.12901701,21195 -105326,NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.14945705,19810 -105329,COc1ccc(Cl)cc1NC(=O)COC(C)=O,0,0.13570291,20761 -105341,CC(C)c1ccccc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.18415995,17196 -105357,CCN(CC)c1ccc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc1,0,0.10111159,22622 -105379,CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl,0,0.14247437,20321 -105380,Cc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.3842869,6175 -105386,Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C,0,0.5837907,1907 -105393,COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1,1,0.89207643,92 -105405,CCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC,0,0.09564064,22859 -105414,CC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.32426995,8447 -105438,CCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O,0,0.17004198,18300 -105443,CCNC(=S)N/N=C/c1ccc(C#N)cc1,0,0.4651733,3946 -105450,CC1CC1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.13309474,20936 -105465,CC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1,0,0.56786597,2138 -105489,CN(C)c1cccc(NC(=O)c2ccco2)c1,0,0.20117043,15877 -105504,COCCNC(=O)NC(=O)COC(=O)c1cccn1C,0,0.12466767,21445 -105506,COc1ccccc1-n1cnnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.16206107,18932 -105517,Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.3107141,9066 -105522,O=C(NN=C1CCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.6483635,1201 -105526,CC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1,0,0.4604192,4062 -105545,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccccc1,0,0.11718761,21860 -105559,COc1cc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC,0,0.577307,1997 -105565,Fc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1,0,0.38633466,6116 -105578,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1oc2ccccc2c1C,0,0.67265373,979 -105580,O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.5545175,2321 -105581,CCC(CC)NC(=O)COc1ccc(OC)cc1C=O,0,0.39685664,5793 -105586,N#Cc1ccc(NC(=O)CN2CCCC2)cc1Cl,0,0.17180954,18151 -105594,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.19592948,16309 -105604,COCCNC(=S)NNc1ccccc1[N+](=O)[O-],0,0.43362132,4757 -105611,O=c1c2ccccc2c(C=NCc2ccccn2)c(O)n1-c1ccccc1Cl,0,0.56195337,2218 -105614,COc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cn1,0,0.32708788,8339 -105646,O=C(COC(=O)c1ccccc1Br)NCCN1C(=O)CSC1=O,0,0.07702098,23416 -105684,CC1CCCC/C1=N\NC(=S)Nc1cccnc1,0,0.5021726,3205 -105690,Cc1ccc2nc3c(c(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c2c1)CCCC3,0,0.33111742,8170 -105706,CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(OC)cc3)ccc21,0,0.6497418,1183 -105715,Clc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1,0,0.1819254,17377 -105767,CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)c1ccccc1,0,0.22512875,14140 -105799,Cc1cc(C)cc(C(=O)NCC(=O)OC(C)C(=O)N(C)c2ccccc2)c1,0,0.16082464,19026 -105823,Cc1noc(C)c1COc1ccc(C(=O)OCC(N)=O)cc1,0,0.14467342,20165 -105845,CCc1ccc(C(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.213263,14941 -105847,CCC1CCCCN1C(=O)COc1ccccc1NC(C)=O,0,0.099942334,22672 -105869,CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1N,0,0.12747897,21284 -105870,CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.35423627,7211 -105877,Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl,0,0.09927951,22702 -105916,COc1cc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1,0,0.2064625,15463 -105945,CC(C)NC(=O)NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.098711655,22724 -105953,NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.06846627,23588 -105977,COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2ccccc2C(=O)OC)o1,0,0.5603186,2244 -105986,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.110150315,22207 -106010,O=C(CCCOc1ccccc1)Nc1nc2ccccc2[nH]1,0,0.437981,4646 -106022,Cn1cnnc1SCC(=O)NCc1ccccc1,0,0.14326452,20272 -106031,Cc1nnc(C)n1N,0,0.2310654,13715 -106034,Nc1ccc(SC(F)(F)F)cc1,0,0.31501353,8874 -106042,O=P(O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)F,0,0.2857093,10297 -106051,CC(C)(C)P(=O)(N1CCOCC1)N1CCOCC1,0,0.25347462,12239 -106052,COc1ccc2c(c1)Sc1ccccc1N2,0,0.17999008,17532 -106053,Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1,0,0.59064424,1830 -106063,CC(=O)Nc1nc(C)cs1,0,0.22532548,14126 -106105,NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl,0,0.119864136,21707 -106107,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)OCO2,0,0.10743681,22337 -106115,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccccn1,0,0.11819155,21795 -106129,Cc1ccccc1COc1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.5908721,1826 -106164,CNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.22751538,13952 -106199,Cc1cc(C)n2nc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)nc2n1,0,0.13580573,20753 -106210,Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccccc1,0,0.44286588,4524 -106255,O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccccc1C(F)(F)F,0,0.32525048,8411 -106268,COc1ccc(OC)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.26363206,11611 -106304,CN(C)CCNC(=S)Nc1ccc(F)c(F)c1F,0,0.14602679,20061 -106312,C[C@H](NC(N)=O)C(=O)OCC(=O)NCc1cccs1,0,0.11656056,21894 -106325,CN(Cc1c(F)cccc1Cl)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.14801665,19907 -106354,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccs1,0,0.16729294,18526 -106361,CCCCn1c(N)c(N(CC)C(=O)c2cccc(OC)c2)c(=O)[nH]c1=O,0,0.2640276,11585 -106365,COC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.19911525,16056 -106387,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)s1,0,0.29483643,9839 -106400,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2)n(C)c1=O,0,0.06593294,23620 -106403,Fc1ccccc1NC(=S)Nc1cccnc1,0,0.32542455,8404 -106415,CCOC(=O)Cc1csc(SCC(=O)Nc2cc(C)ccc2OC)n1,0,0.12698907,21314 -106419,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N(C)C,0,0.24167962,12996 -106425,O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccc(Cl)cc1,0,0.3953728,5835 -106438,C/C(CCc1ccccc1)=N\NC(=O)COc1ccccc1C,0,0.3204815,8610 -106444,NCC(c1ccccc1)c1c[nH]c2ccccc12,0,0.39555818,5831 -106454,Nc1nc2ccc(Cl)cc2s1,0,0.33420387,8030 -106483,NNC(=S)Nc1ccc(Cl)cc1,0,0.5228874,2814 -106501,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1OC,0,0.17117852,18204 -106545,CCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.586572,1876 -106550,CC(O)c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1Cl,0,0.32407925,8462 -106568,COc1ccccc1C(=O)CSc1ccccn1,0,0.23465821,13464 -106615,CCOC(=O)Nc1ccc(OC)c([N+](=O)[O-])c1,0,0.20422223,15633 -106634,CC(Oc1ccc(C#N)cc1)C(=O)c1ccc(F)c(F)c1,0,0.3658689,6820 -106642,CCCCC(=O)NC(=S)Nc1nnn(CCC)n1,0,0.49137083,3416 -106643,COc1cc(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC,0,0.18318222,17271 -106648,[O-]/C(=C(\C(=S)Nc1ccc(Cl)cc1)[n+]1ccccc1)c1ccc(OC(F)F)cc1,0,0.3027912,9442 -106686,CC(C)c1ccccc1NC(=S)NC1CCCCC1,0,0.3155342,8853 -106730,CCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.17438556,17964 -106743,CCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1,0,0.17239676,18107 -106747,Cc1cccc(C)c1OP(C)(N)=O,0,0.27971303,10647 -106749,O=C(CCNC(=O)c1ccco1)Nc1cccc(Br)c1,0,0.1172808,21853 -106760,CC(C)C(=O)NC(=O)COC(=O)/C=C/c1cccs1,0,0.1397285,20497 -106772,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.3767849,6417 -106793,CC(=O)Nc1cccc(/C(C)=N/Nc2nc3ccccc3s2)c1,0,0.32787442,8305 -106798,NNC(=O)Cn1cnc2ccccc21,0,0.26333007,11634 -106816,CCC(C)CCCCNC1=NCCS1,0,0.3019487,9481 -106822,CCOc1ncccc1C(=O)Nc1nnc(C(CC)CC)s1,0,0.21223111,15018 -106830,COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OCc1ccccc1,0,0.28742617,10210 -106859,CCOC(=O)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.28214335,10501 -106878,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.20432802,15628 -106883,CCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.15733922,19262 -106884,N#CCCN(C(=O)COc1ccc(Br)cc1F)c1ccc(F)cc1,0,0.331111,8171 -106921,CCOc1ncccc1C(=O)Nc1ncc(C)s1,0,0.31683052,8795 -106927,COc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1,0,0.5510469,2377 -106929,CCOC(=O)C1CCN(C(=O)CSc2ccccc2Cl)CC1,0,0.13676772,20692 -106965,O=C(NCCCl)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.779572,387 -106989,Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)cccc1[N+](=O)[O-],0,0.17310724,18063 -107018,COCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.26574066,11472 -107028,CC(Cc1cccs1)NC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.16005905,19075 -107030,Cc1ccc(C(=O)NC(N(C)C)C(Cl)(Cl)Cl)cc1,0,0.38071117,6285 -107050,c1ccc(SCc2cn3cccnc3n2)nc1,0,0.20139934,15862 -107063,O=C(COC(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.0977656,22765 -107082,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.24802649,12595 -107083,CC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12,0,0.50324106,3181 -107113,CC(C)CNC(=O)COC(=O)c1ccccc1SCC(=O)NCC(C)C,0,0.09866261,22727 -107116,O=C(NCCCl)Nc1cccnc1Cl,0,0.68626237,877 -107121,N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.39982834,5700 -107145,Cn1c(N)c(C(=O)COC(=O)COc2ccccc2C#N)c(=O)n(C)c1=O,0,0.1354321,20792 -107149,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-],0,0.2904204,10072 -107233,COc1cc(OC)c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1OC,0,0.25401825,12202 -107237,CCCSc1nc2cc(C)c(C)cc2n1CC(C)O,0,0.4026573,5611 -107306,COc1ccc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC,0,0.7055879,743 -107307,CC(OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)NC(N)=O,0,0.07260453,23513 -107345,Cn1c(N)c(C(=O)COC(=O)c2ccccn2)c(=O)n(C)c1=O,0,0.11203774,22110 -107361,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(Br)c1,0,0.17904669,17586 -107362,COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1OC,0,0.09816627,22754 -107368,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc(OC)c1OC,0,0.14608043,20057 -107379,COCCn1c(C)cc(C(=O)COc2ncnc3ccc(Br)cc23)c1C,0,0.44020748,4588 -107400,CCNC(=S)N/N=C/c1ccccc1[N+](=O)[O-],0,0.598255,1733 -107417,CCOC(=O)C1=C(C)NC(=S)NC1C,0,0.1447487,20157 -107437,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C,0,0.5177831,2911 -107449,Cc1cccc2nc(CSc3nc4ccccc4[nH]3)cn12,0,0.2406392,13055 -107480,Cc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-],0,0.0859751,23170 -107482,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(Br)c1)n2CCOC,0,0.31954286,8659 -107496,NC1=Nc2cccc3cccc1c23,0,0.39654478,5805 -107505,COc1cc(C(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC,1,0.49779794,3290 -107516,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(F)c(F)cc1Cl,0,0.3112964,9034 -107526,CC(C)(C)C(=O)NC(=S)Nc1ccccn1,0,0.4739805,3753 -107540,CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O,0,0.3248435,8429 -107568,COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1OC,0,0.70388854,755 -107571,Cc1c(C(=O)OCC(=O)NCC2CCCO2)cccc1[N+](=O)[O-],0,0.13454038,20851 -107575,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccccc1F,0,0.08946414,23061 -107584,CC(=O)Nc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.09632507,22823 -107647,O=C(Nc1nc2ccccc2s1)C1=COCCO1,0,0.32608786,8379 -107656,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.17223386,18116 -107712,COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)c(OC)c1,0,0.2322032,13625 -107717,CCC(C)NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.21230419,15014 -107741,COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1,0,0.25629988,12069 -107761,O=C(OCc1nnc(-c2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Cl,0,0.2986316,9654 -107783,O=C(OCc1ccc(Cl)cc1)c1cccnc1Cl,0,0.27481246,10921 -107815,CC1CCCCC1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1,0,0.092857964,22944 -107821,CC1Cc2ccccc2N1C(=O)/C=C/c1cccc(F)c1,0,0.6790059,921 -107827,COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1,0,0.21755695,14647 -107828,O=C(/C=C/Nc1ccccc1)C(F)(F)F,0,0.4782525,3669 -107869,CN/N=C/c1ccc(C#N)cc1,0,0.48848185,3469 -107910,C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc(N2CCOCC2)cc1,0,0.48309955,3564 -107911,CCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1,0,0.38307735,6208 -107935,CCCCNC(=O)COC(=O)c1cc(C)oc1C,0,0.09121146,23015 -107939,CC(C)(C)NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.14091656,20415 -107944,COc1cc(/C=C/C(=O)OCC(=O)N2CCOCC2)ccc1OCC#N,0,0.15788127,19221 -107957,O=C1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c2ccccc2N1,0,0.21330337,14937 -107985,C=C1C(C(=O)Nc2cccc(OC)c2)C1C(=O)Nc1cccc(OC)c1,0,0.48854023,3467 -107990,COCCNC(=S)N/N=C1\CC(C)CC(C)(C)C1,0,0.40256628,5614 -107998,COC(=O)c1ccc(CSc2nnc3nc(C)cc(C)n23)cc1,0,0.18836755,16873 -108007,CCOC(=O)C1CCCN(C(=O)COc2ccccc2F)C1,0,0.09881152,22722 -108014,CC(C)(C)NC(=O)NC(=O)COC(=O)COc1ccc(Cl)cc1Cl,0,0.15110677,19692 -108043,COc1ccccc1NC(=S)NNC(=O)c1ccncc1,0,0.4144681,5283 -108052,Cc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1,0,0.30903754,9139 -108058,Cc1cc(C)cc(NC(=O)COC(=O)c2cc(C)oc2C)c1,0,0.22775464,13935 -108064,Cc1cc(C(=O)OCC(=O)NCc2ccccc2Cl)c(C)o1,0,0.21683556,14701 -108078,COC(=O)CCc1c(C)c(C(=O)c2cc(F)c(F)c(F)c2F)c2ccccn12,0,0.25412723,12196 -108105,COC(=O)c1ccc(CSc2nncn2N)cc1,0,0.13486266,20823 -108111,O=C(/C=C/c1ccccc1)NCCCNC(=O)/C=C/c1ccccc1,0,0.27943,10657 -108117,CNC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.16428255,18759 -108141,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.28463456,10362 -108144,CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.10445459,22453 -108151,C/C(=N\Nc1ccccn1)c1cccs1,0,0.4960507,3321 -108153,CCCNC(=O)COc1ncnc2sccc12,0,0.13305351,20943 -108164,CNc1ccccc1C(C)(C)c1cc(-c2cccc(OC)c2)no1,0,0.5811636,1946 -108174,CCOC(=O)c1sc2nc(C)n(N)c(=O)c2c1C,0,0.3439225,7630 -108176,CC1(C)N=C(N)NC(Nc2ccccc2Cl)=N1,0,0.35855868,7063 -108188,CCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl,0,0.48275536,3569 -108192,COc1ccc(NC(=S)NC2CCCCC2)c(OC)c1,0,0.2805711,10597 -108197,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C,0,0.13247232,20977 -108230,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.06059876,23676 -108241,COc1ccccc1/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.62649184,1423 -108246,Cc1nc(Nc2ccccc2C(F)(F)F)sc1C(=O)N(C)C,0,0.34415507,7623 -108274,CCCCNC(=S)N/N=C/c1ccc(C#N)cc1,0,0.5835348,1912 -108278,CC(C)(C)NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.25005582,12476 -108280,Cc1ccc(-c2nn3cnnc3c3ccccc23)cc1C,0,0.38714442,6080 -108305,Cc1cc(Cl)ccc1OCc1cn2cccnc2n1,0,0.3281529,8292 -108310,C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1,0,0.32722652,8336 -108311,CCn1cc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21,0,0.25560328,12113 -108322,Cn1c(N)c(C(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O,0,0.12557636,21395 -108333,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C)o1,0,0.06945544,23572 -108338,Cc1n[nH]c(=S)n1Cc1ccccc1,0,0.18205118,17366 -108353,COc1cc(C(=O)N/N=C/c2sccc2C)cc(OC)c1OC,1,0.76030046,454 -108364,C/C(=N\N1CCN(C)CC1)c1ccc(OC(F)F)cc1,0,0.30496296,9325 -108366,O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl,0,0.19226377,16571 -108388,CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21,0,0.24557965,12757 -108407,Cc1ccccc1-n1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.08685626,23150 -108421,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.100096814,22667 -108432,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccccc1Cl,0,0.11212482,22107 -108474,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)CCC#N,0,0.074302316,23479 -108495,CN(C)C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.13550234,20781 -108497,NC(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1,0,0.11609781,21923 -108527,COc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1,0,0.16159247,18964 -108531,COc1cc(OC)c(C(=O)OCC(=O)NCCc2ccccc2)cc1OC,0,0.16673863,18567 -108553,C=C1C(C(=O)Nc2ccc(F)cc2)C1C(=O)Nc1ccc(F)cc1,0,0.33346018,8061 -108557,CCC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.073919624,23488 -108560,Cc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.105605975,22413 -108563,CN(C(=O)COC(=O)c1ccc(Cl)nc1)C1CCS(=O)(=O)C1,0,0.093290254,22934 -108568,C/C(=N\NC(=O)c1ccccc1Br)c1ccc(N2CCOCC2)cc1,0,0.4816264,3590 -108574,CC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O,0,0.34417874,7622 -108598,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ncnc2ccccc12,0,0.4549423,4207 -108633,CC(C)C(C(=O)NC1=NCCS1)c1ccc(Cl)cc1,0,0.1997999,16001 -108635,CCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.16074698,19031 -108653,CCN(C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1,0,0.34129822,7739 -108659,C=CCNC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1CC=C,0,0.34569016,7566 -108662,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)c1C,0,0.3182207,8714 -108666,Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)no1,0,0.14980344,19784 -108675,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(C)=O)cc2)c1C,0,0.4086586,5445 -108678,CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1,0,0.21784481,14628 -108701,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2C,0,0.24426684,12839 -108709,COC(=O)c1ccc(/C=N/NC(=S)NC(C)C)cc1,1,0.52139145,2840 -108735,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1,1,0.20010479,15975 -108752,C/C(=N\NC(=S)NC(C)C)c1ccccc1,0,0.46769848,3876 -108762,Cn1c(=O)c2c(-c3cccc(Br)c3)c(C#N)c(N)nc2n(C)c1=O,0,0.32422405,8452 -108795,C=CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.4992249,3260 -108798,CC1(C)CC(=O)C(N=Nc2ccc(OC(F)F)cc2)=C(O)C1,0,0.2968571,9736 -108799,COc1ccc(CC(=O)OCC(=O)Nc2cccc(Br)c2)cc1,0,0.13664016,20699 -108827,NNC(=O)CN1CCCc2ccccc21,0,0.22003317,14488 -108845,O=C(Cc1ccccc1F)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.05854448,23697 -108846,CCOP(=O)(OCC)/C(C#N)=C(\O)c1ccc(OC)cc1,0,0.3131059,8962 -108849,C=CCNC(=S)N/N=C/c1ccc(C)s1,0,0.62237465,1466 -108851,Cc1nc2ccc(NC(=O)c3ccc(Cl)nc3)cc2s1,0,0.27971572,10645 -108856,CSc1nc(-c2ccccc2)cn1-c1ccc(NC(C)=O)cc1,0,0.44275305,4527 -108857,CSC(=S)N/N=C/c1ccc(N(C)C)cc1,0,0.69190854,835 -108859,O=C(CO/N=C/c1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.50779235,3095 -108866,CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12,0,0.6976165,799 -108891,Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1,0,0.62972504,1389 -108916,CCN(CC)C(=O)NCc1c(C)cc(C)cc1C,0,0.2412328,13024 -108919,COc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1,0,0.27148724,11128 -108932,Cc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.16887471,18395 -108968,O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2,0,0.13717942,20661 -108974,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c2ccccc2N1,0,0.116066106,21924 -108991,CCc1cccc(CC)c1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.45433772,4222 -108995,COc1ccc(/C=N/NC(=S)SC)cc1OC,0,0.56022733,2247 -109000,COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1,0,0.20758398,15368 -109008,O=C(O)c1cccc(N/N=C/c2ccc(-c3ccccc3)cc2)c1,0,0.47307768,3767 -109016,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(Br)cc1,0,0.2636261,11612 -109017,CSc1ccc(CN(C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.22555481,14105 -109049,CCOCCCn1c(NN)nc2ccccc2c1=O,0,0.31573033,8851 -109054,CCN(CC(=O)Nc1ccc(Br)c(C)c1)CC(=O)NC(C)C,0,0.17480347,17928 -109074,CCOC(=O)c1nn(-c2ccc(F)cc2)cc1O,0,0.23339948,13551 -109079,CCOP(=O)(OCC)C(NC(=O)/C=C/c1ccc(OC)cc1)c1ccccc1,0,0.52436805,2782 -109148,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1C,0,0.1559771,19370 -109171,CNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1,0,0.14457265,20171 -109191,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCO2)c1,0,0.23987654,13126 -109196,CCOc1ccccc1C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C,0,0.15101092,19698 -109198,COc1ccccc1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1,0,0.4448975,4461 -109220,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1S(=O)(=O)N1CCOCC1,0,0.1056191,22411 -109224,O=c1[nH]nc(-c2ccccc2)c2nn(-c3ccccc3)cc12,0,0.4188058,5175 -109235,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1,0,0.29189292,9991 -109248,O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)NCC(F)(F)F,0,0.19620442,16285 -109276,CC1CN=C(Nc2cccc(S(=O)(=O)N(C)C)c2)S1,0,0.2072176,15401 -109287,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.10963405,22235 -109304,CCOC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.1926868,16544 -109305,Cc1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19115807,16659 -109315,CCOc1ccc(Oc2ccccc2NC(=O)CCNC(C)=O)cc1,0,0.15685792,19297 -109335,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O,0,0.09932323,22699 -109343,Cc1cc(C)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1C,0,0.427732,4906 -109345,O=C(CCNC(=O)c1ccccc1Cl)Nc1nccs1,0,0.17470041,17936 -109387,COc1ccc(OC)c(/C=C/C(=O)N2CCCc3ccccc32)c1,0,0.6279153,1411 -109427,CC(=O)c1ccc(NC(=O)C(C)Nc2ccc(Cl)cc2)cc1,0,0.2840427,10396 -109456,COc1ccc(C/C(C)=N/NC(=O)c2ccc(Cl)cc2)cc1,0,0.502743,3193 -109466,O=C(NCCc1c[nH]c2ccccc12)c1cncc(Br)c1,0,0.37011054,6653 -109486,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1,0,0.53201103,2653 -109487,O=C(COc1ncnc2ccccc12)Nc1ccccc1[N+](=O)[O-],0,0.31083575,9058 -109489,COc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)c(OC)c1,0,0.66769475,1015 -109496,CC(=O)N1CCCSC1=Nc1ccccc1,0,0.2647731,11522 -109503,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.16835885,18436 -109516,S=c1[nH]nc(Nc2cccc(Cl)c2)s1,0,0.28125218,10553 -109560,CC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C)c1,0,0.42383802,5006 -109635,CC(Oc1ccccc1F)C(=O)NNC(=O)c1cc2ccccc2o1,0,0.10326044,22508 -109664,COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,0,0.17828712,17644 -109704,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.18058021,17481 -109711,COc1ccccc1-n1cnnc1SCC(=O)NCC1CCCO1,0,0.14511675,20122 -109728,COc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1,0,0.21726727,14663 -109736,COC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.15950894,19110 -109755,O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC1CCS(=O)(=O)C1,0,0.14478907,20154 -109769,CCCCN(C(=O)Cc1cccc(F)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.098580666,22731 -109773,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1,0,0.49615946,3317 -109776,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1,0,0.15397981,19505 -109781,O=C(COC(=O)c1cccnc1Cl)NCc1ccco1,0,0.15180396,19651 -109782,COCCN(C(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18669651,17000 -109821,COc1cccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.6204995,1484 -109825,COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc21,0,0.29245993,9963 -109831,COCC(C)n1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O,0,0.27066776,11177 -109834,CC(C)(C)NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.12884116,21207 -109837,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC,0,0.34857884,7429 -109840,O=C(COc1ccc(Cl)cc1)NCCc1ccccn1,0,0.13326743,20921 -109841,Cc1nnc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)s1,0,0.3368755,7915 -109848,CC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2,0,0.12275641,21543 -109851,Nc1cccc2c1C(=O)N(C(=O)c1ccccc1Cl)C2=O,0,0.61575234,1535 -109858,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O,0,0.15291534,19568 -109895,CN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1cccc(F)c1,0,0.16873696,18407 -109904,FC(F)(F)c1cnc(N/N=C/c2ccncc2)c(Cl)c1,0,0.40710348,5489 -109905,CCOC(=O)c1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1,0,0.09558745,22861 -109906,CC(Cl)C(=O)NC(=O)NC1CCCCC1,0,0.21369457,14910 -109929,CCC(C)N=Cc1c(Nc2ccccc2)nc2c(C)cccn2c1=O,0,0.59863156,1729 -109932,CN1CCN(C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)CC1,0,0.28542572,10317 -109956,CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1,0,0.26046178,11804 -109966,COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1,0,0.5703379,2099 -109972,CCCCCCCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.15276608,19579 -109988,Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(C)C)no1,0,0.23690765,13325 -110076,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(C)o2)c1,0,0.4231077,5029 -110078,Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O)cc1,0,0.39205492,5932 -110103,CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1,0,0.33670983,7928 -110107,CC(C)(C)NC(=O)CSc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.18384519,17222 -110161,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1Cl)CC2,0,0.3769734,6413 -110180,CC(=O)N1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.110843256,22175 -110243,CC1CCN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.19525683,16367 -110246,N#C/C(=C/c1cn[nH]c1-c1ccc(Br)cc1)C(=O)O,0,0.58859295,1852 -110249,COc1ccc(OC)c(S(=O)(=O)N2CCNCC2)c1,0,0.25951302,11866 -110252,CC(C)c1cc(C(=O)O)c2ccccc2n1,0,0.17329633,18051 -110253,Cc1cc(=O)c(C(=O)O)nn1-c1ccc(Cl)cc1,0,0.18240285,17333 -110262,COc1ccccc1C(C)NCC(=O)Nc1c(F)cccc1F,0,0.3111142,9046 -110300,CC(=O)c1cccc(NC(=O)C(NC(C)C)c2ccccc2)c1,0,0.19344182,16484 -110315,CSc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.2198822,14497 -110332,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccccc2c1,0,0.39305106,5897 -110334,O=C(CSc1nc2ncc(Cl)cc2[nH]1)NCCc1ccc(F)cc1,0,0.09848738,22739 -110339,N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1,0,0.6908691,840 -110350,Cc1csc(SCC(=O)NCc2ccccc2Cl)n1,0,0.16884615,18398 -110398,COc1ccc(-c2nnc(SCC(C)C)o2)cc1,0,0.18871434,16846 -110408,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(C(=O)OC)cc3)cc2)cc1,0,0.3262839,8367 -110419,COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.10594645,22396 -110459,COc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.68922603,852 -110510,Cc1cnc(NC(=O)Cc2cccs2)s1,0,0.30020416,9562 -110515,Cc1ccc(NC(=O)CN(C)Cc2ccc(Cl)cc2)cc1,0,0.29306072,9931 -110543,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.45278874,4264 -110564,Cn1c(=O)c2c(-c3ccc(OC(F)F)cc3)cc(-c3ccccc3)nc2n(C)c1=O,0,0.44745257,4405 -110601,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C,0,0.08669742,23157 -110608,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.2193698,14528 -110619,CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1,0,0.13953598,20506 -110629,CC(C)NCc1nnc(-c2ccc(Cl)cc2)o1,0,0.2246061,14180 -110658,COC(=O)c1cc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc(C(=O)OC)c1,0,0.3308991,8182 -110668,COc1ccccc1NC(=O)COC(=O)Cc1cccs1,0,0.11234545,22094 -110703,CC(C)(C)C(=O)CSc1nnc(Nc2ccccc2)s1,0,0.21344973,14930 -110724,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1,0,0.28140858,10539 -110745,COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.08172809,23299 -110801,CC1CCCC(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)C1C,0,0.38874087,6034 -110815,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1,0,0.15535945,19410 -110817,Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)o1,0,0.31538534,8859 -110824,Cc1cc(CNC(=O)COc2ccc(F)cc2Cl)cc(C)c1O,0,0.50326955,3180 -110825,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1,0,0.13993229,20478 -110833,O=c1cc(CSc2nnnn2-c2ccc(O)cc2)nc2sccn12,0,0.11646292,21901 -110853,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)NC(N)=O)c1C,0,0.2748695,10917 -110858,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnccn1,0,0.16398725,18782 -110867,O=C(O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.22619012,14055 -110868,COCCN(CCOC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.6680848,1012 -110913,CCOc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C,0,0.6619138,1077 -110922,CC(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.1617197,18955 -110939,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(C(F)(F)F)cc1,0,0.3126134,8990 -110945,COc1cccc(/C=N/NC(=O)COc2cccc3cccnc23)c1O,1,0.7993264,309 -110952,O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.49505723,3342 -110982,C=CCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.21791387,14620 -110983,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1,0,0.41259,5331 -110997,Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.27022102,11204 -111012,Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1,0,0.34874132,7425 -111044,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.16972739,18327 -111076,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccccc1F,0,0.27965194,10650 -111078,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Cl,0,0.13468294,20836 -111080,C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.07145735,23541 -111098,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O,0,0.24313001,12905 -111116,Cc1nc(-c2cccs2)ccc1C(=O)O,0,0.19246146,16557 -111136,O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1,1,0.40006638,5692 -111147,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1,0,0.24045457,13074 -111153,CC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0890028,23072 -111169,CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.4427079,4532 -111180,CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.23992963,13118 -111181,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C,0,0.08677608,23154 -111182,Oc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.7252704,630 -111204,C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.10136454,22606 -111220,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCCC3)c2)cc1,0,0.21164532,15052 -111222,Cc1cc(C)c(C(=O)O)c(Cl)n1,0,0.18034582,17496 -111230,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1,0,0.14427148,20190 -111240,COc1ccc(/C=C/C(=O)Nc2cc(F)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.50121623,3220 -111247,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCCC3C)c2)cc1,0,0.20795313,15334 -111262,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C,0,0.2862642,10265 -111263,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C,0,0.10123396,22615 -111273,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.20291643,15732 -111280,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)C2CCCCC2)c1,0,0.22529823,14128 -111281,CC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.10914117,22258 -111288,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.17036107,18272 -111300,CC(C)OC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.4306391,4832 -111317,CCN(CC)S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1,0,0.4952321,3339 -111346,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1,0,0.17815082,17654 -111358,CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(C)C,0,0.068811685,23584 -111380,CCN(CC)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1,0,0.8464701,177 -111386,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1691622,18375 -111388,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1C,0,0.29197383,9989 -111390,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3OC)c2)cc1,0,0.16261962,18893 -111394,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C)on2)n1,0,0.100433156,22649 -111401,CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.33153558,8148 -111422,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCNC(=O)C2)c1,0,0.12364163,21500 -111423,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1,0,0.18164599,17399 -111428,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.3750746,6483 -111438,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1,0,0.11578007,21937 -111460,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1cccc([N+](=O)[O-])c1,0,0.4741046,3751 -111471,O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.2637828,11601 -111525,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1,0,0.42113587,5100 -111526,COc1ccc(NS(=O)(=O)c2cccs2)cn1,0,0.23918466,13165 -111533,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F,0,0.51114255,3042 -111539,C=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.562048,2216 -111554,CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.0659003,23621 -111559,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(CC)cc1,0,0.21293785,14968 -111586,Cc1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCCC1,0,0.24007273,13108 -111595,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.19785336,16152 -111634,Cc1ccc(NC(=O)c2ccc(Cl)nc2)cc1,0,0.36833042,6731 -111668,NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.17816976,17651 -111693,CCOC(=O)NC(=O)CSc1nc2ccc(C)cc2[nH]1,0,0.23520766,13430 -111697,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2O)CC1,0,0.18000454,17529 -111740,CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NCCc2ccccc2)cc1,0,0.42639238,4942 -111744,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.100755386,22632 -111746,Cc1ccc(-c2csc(NC(=O)c3cnccn3)n2)cc1C,0,0.56136024,2231 -111751,CCN(C(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1,0,0.13454537,20850 -111755,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1,0,0.34221038,7702 -111763,CCCn1c(SCC(=O)NC(C)c2ccccc2)n[nH]c1=O,0,0.14351873,20251 -111768,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1,0,0.39298126,5901 -111786,O=C(Cn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1475679,19946 -111797,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1-c1ccc(OC(F)F)cc1,0,0.18798311,16904 -111810,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.30254492,9453 -111811,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC3CCCCC3)c2)cc1,0,0.23054817,13748 -111833,CC(NC(=O)COC(=O)c1ccc(Cl)cc1O)c1ccc(F)cc1,0,0.26687106,11397 -111837,COCCNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.25044918,12437 -111863,COc1cc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)o2)cc(OC)c1OC,0,0.26414597,11578 -111881,COc1ccc(NC(=O)CSc2nc(C)cs2)cc1,0,0.17865074,17626 -111889,Cc1ccc(C(=O)COc2nc(C)nc3ccccc23)cc1,0,0.45963365,4089 -111899,O=C(O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.18133311,17419 -111904,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06531721,23631 -111912,O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.17057414,18249 -111921,CNC(=S)N/N=C/c1cc(C)ccc1C,0,0.662534,1069 -111923,O=C(O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,0,0.38513675,6154 -111931,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)cc2)n1,0,0.516648,2931 -111940,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1,0,0.17344701,18037 -111948,CS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.28224063,10492 -111961,COc1cc(O)ccc1C=O,0,0.5863725,1882 -111965,CN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.102386035,22553 -111999,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1,0,0.12443209,21461 -112032,CN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.46046296,4060 -112034,COc1ccc(/C(N)=N/O)c(OC)c1,0,0.24223971,12964 -112046,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.14489062,20140 -112048,Cc1cccc(NC(=O)CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1C,0,0.21791784,14619 -112062,CN(C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.4740682,3752 -112083,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)CC1,0,0.25485513,12157 -112110,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)ccc1Cl,0,0.1556451,19390 -112124,C/C(N)=C(/C#N)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.11860735,21775 -112132,Cc1cc(Cl)ccc1OCCCC(=O)NN,0,0.21242797,15006 -112134,COc1cc(/C=C(\C#N)C(=O)NC(C)C)cc(Cl)c1O,0,0.47849888,3660 -112156,COc1ccc(N2CCN(C(=O)CSc3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.14441825,20183 -112161,Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1,0,0.1229026,21533 -112172,CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.1270107,21313 -112183,COc1cc(/C=N/NC(=O)c2ccccc2)ccc1O,0,0.49504274,3343 -112196,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.053179696,23732 -112197,COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.2534724,12240 -112201,O=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.22643791,14042 -112204,CSCCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O,0,0.25319073,12254 -112218,O=C(O)C(Sc1ccncn1)c1ccccc1,0,0.33192024,8126 -112220,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)ccc1Cl,0,0.14791907,19916 -112229,COC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.21011484,15175 -112252,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.25986156,11844 -112265,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1,0,0.24857627,12556 -112266,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,0,0.13858601,20574 -112269,N#CCn1c(CCl)nc2ccccc2c1=O,0,0.7956183,327 -112288,Cc1cc(Cl)c(O)c(-n2nc3ccccc3n2)c1,0,0.6520235,1164 -112292,COc1cc2nc(CN(C)Cc3ccc(Cl)cc3)[nH]c(=O)c2cc1OC,0,0.52536565,2768 -112309,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.27952462,10653 -112312,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCC3)C2)cc1,0,0.13245149,20979 -112333,CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1,0,0.11640735,21904 -112337,CSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1,0,0.6341495,1348 -112342,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1,0,0.1564116,19332 -112349,CCOc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1,0,0.70792365,729 -112376,O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1ccccc1O,0,0.1950159,16385 -112377,CCNCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19887415,16073 -112387,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.27435553,10948 -112391,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2ccccc2)cc1,0,0.18790478,16912 -112403,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C,0,0.24259654,12944 -112409,CC1Cc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1,0,0.19209602,16587 -112417,CN(N)C(=S)Nc1ccc(Cl)cc1,0,0.37413508,6504 -112424,Cc1ccc(C2=NNC(=Nc3ccc(F)cc3)SC2)cc1,0,0.66357714,1059 -112466,COc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.6067336,1633 -112497,COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,0,0.23624593,13356 -112500,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O,0,0.112731695,22080 -112508,CCOC(=O)NC(=O)CSc1ccc(C)cc1C,0,0.1358532,20751 -112513,COCc1c(C(=O)Nc2nc(C)cs2)oc2ccccc12,0,0.3844698,6170 -112515,CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl,0,0.10449954,22448 -112546,CN(C)CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.3931935,5894 -112554,CCN(CC)CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,0,0.5748615,2036 -112580,CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.11412635,22011 -112582,O=C(COC(=O)/C=C/c1ccco1)NCCc1ccccc1,0,0.17999947,17530 -112608,CCN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1,0,0.3087646,9149 -112620,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.22324093,14279 -112622,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.18481407,17146 -112624,COc1ccccc1N(CC(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1cccs1,0,0.30893204,9141 -112632,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-],0,0.23173022,13656 -112633,CC(=O)c1ccc(NC(=S)NC(C)c2ccc(Cl)cc2Cl)cc1,0,0.42820212,4894 -112637,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1,0,0.31045786,9075 -112643,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O,0,0.074791804,23470 -112663,COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC,0,0.09221923,22961 -112675,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C,0,0.4911471,3421 -112694,O=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1,0,0.15342392,19541 -112706,CN(Cc1cccs1)C(=O)Cn1cnc2ccccc2c1=O,0,0.15953645,19106 -112739,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.122302115,21562 -112740,CC(=O)Nc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.25612366,12084 -112743,CC(Nc1cccnc1)=C(C#N)C#N,0,0.31647474,8813 -112778,COc1ccc(-c2onc(C)c2-c2cscn2)c(O)c1,0,0.62323016,1452 -112792,COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1OC,0,0.28313062,10446 -112800,FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,0,0.63090014,1378 -112802,O=C(COC(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.16199297,18939 -112809,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.10600507,22394 -112828,COc1cccc(CN(C)C(=O)c2cccnc2SC)c1OC,0,0.21682537,14702 -112832,CSc1ccc(CN(C)CC(=O)NCc2ccc(F)cc2)cc1,0,0.23913285,13171 -112837,Cc1cc(C)c(C)c(S(=O)(=O)NC(C(=O)O)C(C)C)c1C,0,0.27826616,10722 -112861,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCOCC1,0,0.37056825,6640 -112866,COc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1,0,0.35538054,7170 -112873,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NC(C)c1ccccc1,0,0.18476045,17152 -112880,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccc(Br)cc1,0,0.32851967,8279 -112896,CCNC(=O)NC(=O)C(C)OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl,0,0.18445401,17175 -112906,Cc1ccc(SCC(=O)NC(=O)NCCC(C)C)c(C)c1,0,0.087200634,23143 -112914,O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.22947557,13814 -112952,Cc1ccc(NC(=O)CCc2nc3ccccc3s2)c(O)c1,0,0.33680636,7922 -112953,O=C(O)CCNS(=O)(=O)c1ccccc1Br,0,0.15668117,19312 -112967,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(N(C)C(=O)C(C)(C)C)cc1,0,0.2660235,11455 -112991,Cc1ccc2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1C,0,0.15019986,19751 -113011,CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.26394463,11591 -113020,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.28605497,10280 -113022,COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O,0,0.40555373,5523 -113023,CCOc1ccc(N2CC(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.30689412,9246 -113027,Cc1c(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.17633724,17809 -113031,Nn1c(COc2ccc(Cl)cc2)n[nH]c1=S,0,0.26011306,11824 -113038,Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCc3ccccc3C2)cc1,1,0.33097312,8178 -113083,N#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.18088691,17461 -113091,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1,0,0.16545878,18668 -113092,COc1ccc(OC)c(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1,0,0.3200078,8636 -113093,COc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.14672069,20000 -113105,Cc1ccc(S(=O)(=O)N(C)C)cc1N,0,0.2745713,10932 -113152,O=C(COc1ccc(-n2ccnc2)cc1)Nc1cccc(Cl)c1,0,0.25238076,12307 -113198,CC(=O)c1ccccc1NC(=O)CC1(CC(=O)O)CCCCC1,0,0.11619868,21919 -113212,Cc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)c(C)c1,0,0.44560868,4446 -113214,COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)O,0,0.6976939,798 -113218,O=c1[nH]c(CSc2ncc(C(F)(F)F)cc2Cl)nc2cc(C(F)(F)F)ccc12,0,0.40864542,5447 -113224,CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.18681346,16994 -113235,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.14528792,20106 -113250,O=C(O)C1Cc2ccccc2CN1C(=O)CCl,0,0.83593684,194 -113283,Cc1ccc(C)c(C(=O)COc2ncnc3ccccc23)c1,0,0.4259821,4950 -113285,Cc1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1Cc1ccccc1,0,0.089397274,23063 -113311,CC(Cl)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.22481422,14168 -113321,CCN(CC)S(=O)(=O)c1cccc(NN=c2c(=O)c3ccccc3c2=O)c1,0,0.54820454,2416 -113333,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br,0,0.16319226,18841 -113349,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,0,0.39876997,5730 -113379,N#Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.31934285,8670 -113402,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccc(F)cc2)cc1,0,0.25365967,12228 -113419,COc1cc(C(=O)NC(C(=O)Nc2cccc(C(C)=O)c2)C(C)C)cc(OC)c1OC,0,0.27346444,11004 -113427,COc1cc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1OC,0,0.37344205,6528 -113431,Cc1cc(-n2c(C)cc(C(=O)COc3ccc([N+](=O)[O-])cc3)c2C)no1,0,0.45723107,4140 -113443,COc1cc(CCC(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC,0,0.49661258,3309 -113449,COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.12222114,21566 -113461,COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1,0,0.41794786,5195 -113474,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncnc2ccccc12,0,0.18972793,16765 -113476,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.20629159,15475 -113500,Cc1nn(C)c2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.56559074,2167 -113510,O=C(Nc1nc2c(F)cc(F)cc2s1)C1COc2ccccc2O1,0,0.43570644,4702 -113535,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1,0,0.88887006,97 -113542,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1,0,0.19412193,16433 -113550,COc1ccc(CNC(=O)CSc2nc(C)cs2)cc1,0,0.2023772,15781 -113553,CCCc1cc(=O)[nH]c(SCC(=O)NN(c2ccccc2)c2ccccc2)n1,0,0.21022949,15163 -113560,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3Cl)c2Cl)n1,0,0.6124214,1570 -113566,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1,0,0.35531574,7175 -113575,Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1,0,0.25019127,12458 -113579,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F,0,0.16154389,18969 -113586,CCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1,0,0.30945194,9129 -113609,Cc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O,0,0.101366684,22604 -113610,CCN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21,0,0.09240372,22953 -113612,CCOC(=O)c1sc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C,0,0.2486463,12555 -113635,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)(C)C)cc1,0,0.1639705,18784 -113640,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.41288826,5321 -113642,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)O)cc1,0,0.21997635,14492 -113648,O=C(N/N=C/c1cccc(Br)c1)c1ccc(Br)cc1,0,0.58281004,1926 -113650,CN(Cc1cccs1)C(=O)CSc1nc2ccccc2[nH]1,0,0.10511457,22426 -113694,C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.07205755,23523 -113701,CC1CN(/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)CC(C)O1,0,0.30405128,9376 -113737,O=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1,0,0.32947856,8236 -113744,Cc1cc(C)cc(NC(=S)/C(=C(\[O-])c2ccc(Cl)s2)[n+]2cccc(C)c2)c1,0,0.412331,5342 -113759,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)o2)no1,0,0.17690149,17762 -113772,Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.8127804,266 -113790,CCN(CC)CCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3=O)cc1,0,0.45118424,4305 -113807,O=C(COC(=O)c1cccnc1)NC1CCCc2ccccc21,0,0.070548855,23555 -113809,NNC(=O)c1sc(-c2ccccc2)cc1N,0,0.37014988,6652 -113810,COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1,0,0.43499044,4718 -113812,O=[N+]([O-])c1ccc(COn2nnc3ccccc32)cc1,0,0.19557014,16338 -113824,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.097383,22782 -113852,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccccc2Br)c1,0,0.34520322,7579 -113873,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Br)cc1,0,0.50804335,3091 -113882,CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(N)c1,0,0.37065637,6634 -113887,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1,0,0.2490448,12528 -113913,O=C(O)CSc1ncccn1,0,0.0982428,22751 -113914,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC,0,0.2530842,12261 -113915,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1[N+](=O)[O-],0,0.17019677,18291 -113924,CN(C)S(=O)(=O)c1cccc(NC(=S)NCCc2ccccn2)c1,0,0.3729247,6549 -113934,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.26803443,11321 -113935,COc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1O,0,0.15755612,19245 -113947,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1O,0,0.7189597,663 -113952,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.25288135,12278 -113954,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.19013964,16733 -113972,O=C(O)c1cccc(Cl)n1,0,0.11834169,21790 -113980,O=C(O)c1c(Cl)nc2ccccn12,0,0.15085025,19711 -114002,CCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.16911806,18377 -114008,Cc1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.38818637,6045 -114020,CC(C)N(C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C,0,0.17420146,17976 -114022,O=C(CN(CCO)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12389286,21492 -114052,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1S(=O)(=O)N1CCOCC1,0,0.16008337,19073 -114053,O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1,0,0.58074087,1953 -114054,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)NCCCl)c2)cc1,0,0.6031554,1667 -114070,CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.1665829,18576 -114076,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1,1,0.41294912,5318 -114108,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC,0,0.21167763,15046 -114120,C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.55720425,2285 -114152,CC(=O)Nc1ccc(SCC(=O)O)cc1,0,0.07841127,23383 -114157,CCCOc1nc2ccccc2cc1/C=C/C(=O)O,0,0.668071,1013 -114168,O=C(O)c1ccc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)cc1,0,0.36679542,6790 -114174,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1,0,0.3574092,7104 -114176,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ncnc2cc([N+](=O)[O-])ccc12,0,0.46413684,3970 -114188,CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.28480428,10349 -114198,CC1CN=C(Nc2ccc(F)cc2)S1,0,0.19321446,16503 -114250,O=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1,0,0.84917283,172 -114259,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.2788807,10689 -114263,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.4538799,4235 -114276,Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1,0,0.121646985,21598 -114295,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1,0,0.19268069,16545 -114300,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2N)c1,0,0.15391192,19512 -114306,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C,0,0.121844046,21588 -114321,C=C(C)CNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1,0,0.24481992,12797 -114328,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccc(F)cc1,0,0.43906668,4617 -114338,Cc1ccccc1C(=O)NCC(=O)O,0,0.11687557,21876 -114353,COc1cccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.19188292,16602 -114362,CC(=O)CSc1ncnc2sc3c(c12)CCC3,0,0.34714577,7495 -114369,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.0998578,22676 -114376,Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)no1,0,0.07462824,23475 -114377,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CC1CCCC1,0,0.09629342,22825 -114406,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccccc1,0,0.2236169,14245 -114418,O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1,0,0.14773493,19934 -114421,CCN(CC)C(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.15917125,19130 -114426,Cc1ccc(NC(=S)N2CCCC(O)C2)cc1,0,0.26732406,11363 -114427,COc1cccc(/C=C(/C(=O)OCC(N)=O)c2ccccc2)c1,0,0.22726788,13977 -114450,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(CC(C)C)NC(N)=O)ccc1C,0,0.16142295,18977 -114459,Cc1nn(C)c(C)c1Sc1ccccc1N,0,0.2761987,10835 -114466,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1,0,0.083701834,23246 -114505,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(C#N)c2)c1,0,0.34432256,7618 -114522,COc1ccc(NC(=O)C(CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.16167036,18960 -114549,CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1,0,0.28379086,10410 -114564,CSc1ccccc1NC(=O)CN1CCCCC1,0,0.18266732,17311 -114565,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Br,1,0.7866389,360 -114566,CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.20380162,15670 -114568,CC1CN(C(=O)C(C)N2CCN(c3cccc(Cl)c3)CC2)CC(C)O1,0,0.17219645,18118 -114581,Cc1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.16615495,18612 -114585,CCCCn1c(N)c(N(CC)C(=O)c2cc(Br)ccc2Cl)c(=O)[nH]c1=O,0,0.25436422,12185 -114588,Cc1c(Cl)cccc1NC(=S)N(C)CCC#N,0,0.35176036,7304 -114592,CCOc1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1OCC(=O)N1CCCCC1,0,0.13462684,20842 -114604,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22443466,14194 -114607,N#Cc1ccc(/C=C/C(=O)c2cccnc2)cc1,0,0.784034,372 -114613,CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.2972567,9716 -114615,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1282402,21241 -114658,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.23570052,13389 -114662,CCOc1ccc(N=Nc2c(C)noc2C)cc1,0,0.35571405,7158 -114663,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1c[nH]c2ccccc12,1,0.2733035,11010 -114665,FC(F)Oc1ccc(NC(=S)NNc2ccnc3cc(Cl)ccc23)cc1,1,0.67531276,959 -114690,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1,0,0.17259814,18094 -114702,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.20157078,15846 -114720,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.116262,21914 -114735,CC(NS(=O)(=O)c1ccccc1)C(=O)NCCc1ccccn1,0,0.17634533,17808 -114770,O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.03942808,23782 -114781,CCN(CC(=O)Nc1cc(OC)ccc1OC)Cc1nc2ccccc2c(=O)[nH]1,0,0.29164028,10004 -114803,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(O)cc2)c1,0,0.2923503,9974 -114831,C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccc(O)cc1,0,0.45903563,4104 -114876,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc(=O)c2ccccc2o1,0,0.27082965,11167 -114896,NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.080382735,23335 -114897,CCC1CCCCN1C(=S)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.20106205,15890 -114937,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1,0,0.19534229,16360 -114982,COc1cc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1OC,0,0.19915111,16052 -114983,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1,0,0.2935723,9901 -114989,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1,0,0.065596096,23625 -115008,Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,0,0.15466739,19459 -115010,CCC(CC)NC(=O)CCCSc1nc2ccccc2[nH]1,0,0.111462384,22149 -115102,CCc1ccc(-c2nc(CN3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)c(C)o2)cc1,0,0.26497436,11506 -115134,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)cc1OC,0,0.3510844,7333 -115150,CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)noc1C,0,0.373712,6516 -115155,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3736748,6518 -115177,CCCN(CCC)CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1,0,0.229396,13821 -115185,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.16754796,18498 -115214,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3N2)cc1,0,0.28472635,10355 -115241,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.2684904,11289 -115297,CCN(CC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.22440615,14196 -115303,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC,0,0.09667887,22812 -115318,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(F)cc4F)cc3C2=O)CC1,0,0.3355432,7978 -115322,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.17208703,18127 -115327,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)C1,0,0.27651605,10825 -115360,Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.25938606,11873 -115361,COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.19412805,16432 -115362,COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.15395445,19508 -115389,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1F,0,0.12715532,21305 -115430,CCOC(=O)c1sc(=NC(=O)c2ccc(OC)c(OC)c2)n(C)c1C,0,0.24932964,12506 -115450,CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)c1,0,0.18883908,16835 -115470,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O,0,0.121057376,21627 -115485,COc1cccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1,0,0.4275514,4910 -115523,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.26705322,11378 -115546,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1,0,0.15016386,19754 -115558,Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1,0,0.22052151,14452 -115563,CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C,0,0.43099898,4824 -115577,COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1,0,0.54913116,2403 -115607,COc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl,0,0.3978667,5764 -115613,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,0,0.27499798,10903 -115622,CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.40186882,5640 -115640,CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F,0,0.23320049,13567 -115683,CC1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.16717376,18537 -115692,COc1ccc(C2C(C(=O)N3CC(C)CC(C)C3)c3ccccc3C(=O)N2C)cc1,0,0.24420051,12847 -115707,COc1cccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.24474119,12809 -115708,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccccc1,0,0.23051026,13752 -115749,Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.27463725,10931 -115756,CCN1CCN(c2ncc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc23)CC1,0,0.47079265,3808 -115768,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2,0,0.20820571,15317 -115770,CCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1,0,0.2426605,12937 -115777,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.16300352,18859 -115781,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.49679083,3305 -115789,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1ccc(OC(F)F)cc1,0,0.1144167,21996 -115799,CCOC(=O)c1[nH]c(C)c(CN(CCc2ccc(OC)c(OC)c2)C(=O)CCCC(=O)O)c1C,0,0.48502925,3533 -115801,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1,0,0.1872151,16962 -115827,COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1,0,0.36963046,6678 -115847,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21,0,0.21356975,14918 -115861,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1,0,0.21307288,14961 -115867,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)cc1F,0,0.20506981,15569 -115870,N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)O,0,0.1575882,19243 -115874,CC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1,0,0.4820834,3580 -115900,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2,0,0.36188415,6945 -115912,Cc1ccc(Cn2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1,0,0.27923125,10675 -115913,Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C,0,0.17362988,18023 -115914,CC(O)CNc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.27510864,10895 -115922,COc1ccc(C2C(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.32413718,8459 -115929,Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.23327178,13563 -115957,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F,0,0.15037952,19742 -115959,COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1,0,0.19348727,16479 -115990,Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl,0,0.6317736,1369 -116045,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1,0,0.28393885,10403 -116052,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)c(OC)c1,0,0.09511869,22872 -116066,CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1,0,0.49272457,3396 -116082,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)CC1,0,0.3618022,6948 -116083,CC(C)C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,0,0.17581247,17844 -116086,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCN(C)C)ccc1OC,0,0.2509281,12414 -116107,CN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1,0,0.43585566,4699 -116141,CCOCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.18123935,17431 -116146,COc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.06448765,23643 -116194,COc1cc(CC(=O)Nc2ccccc2N2CCCCC2)cc(OC)c1OC,0,0.42199868,5065 -116230,CCN(Cc1ccccc1)C(=O)Cn1c(=O)oc2ccccc21,0,0.120579615,21657 -116261,CC(Sc1nncs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.08703978,23145 -116277,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1,0,0.3251574,8414 -116279,Cc1[nH]nc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(Br)cc3)c(=N)c12,0,0.27601856,10851 -116328,O=[N+]([O-])c1ccc(COc2ncnc3ccccc23)cc1,0,0.3476574,7473 -116346,CCOc1ccc(C(=O)NC(C(=O)NCc2ccccc2OC)C(C)C)cc1,0,0.1709216,18224 -116362,O=C(CN1CCOCC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.16911116,18379 -116380,O=C(NCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.24544646,12765 -116381,CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2OCC)c1=O,0,0.17123371,18200 -116409,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC,0,0.29856429,9660 -116413,COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C,0,0.7404186,562 -116418,Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.18871194,16847 -116423,CCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.08777286,23115 -116481,C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1,0,0.1544221,19472 -116512,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCc2ccccc21,0,0.07633991,23436 -116686,CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,0,0.13449596,20854 -116705,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(CC(O)COCC2CCCO2)CC1,0,0.12713052,21308 -116733,CC(=O)Cc1nsc(NC(=O)c2ccccc2F)n1,0,0.20191927,15810 -116758,COc1cc(OC)cc(C(=O)NC(C(=O)NCCN(C)C)C23CC4CC(CC(C4)C2)C3)c1,0,0.17086299,18229 -116807,O=C(N/N=C1\CCS(=O)(=O)c2ccc(F)cc21)c1ccc([N+](=O)[O-])cc1,0,0.30490115,9330 -116820,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F,0,0.24617311,12721 -116910,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccc(C)cc3[nH]2)c(=O)[nH]c1=O,0,0.07309778,23503 -116931,NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.17072639,18236 -116933,NC(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.31348363,8945 -116969,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.23887049,13185 -117004,CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C,0,0.1347657,20831 -117039,Cc1ccsc1/C=N/NC(=O)C(N)=O,0,0.35923487,7038 -117043,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Cl,0,0.28197214,10510 -117060,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1,0,0.28902596,10138 -117112,NC(=O)c1cc(NC(=O)c2cc(Br)c(Br)s2)cc(C(N)=O)c1,0,0.422729,5042 -117120,CCOc1ncccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.16695637,18553 -117135,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1,0,0.11690256,21872 -117144,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C#N)n2Cc2ccccc2)c1,0,0.41465405,5278 -117148,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14099418,20409 -117207,COc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.12766922,21271 -117210,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1,0,0.1546841,19458 -117218,N#CCSc1nnc(SCC#N)s1,0,0.25939563,11872 -117245,O=C(O)Cc1c[nH]c2cccc(O)c12,0,0.29051572,10068 -117258,O=C(c1ccccc1)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.18576922,17080 -117268,COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C,0,0.50137365,3218 -117270,CCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.12605663,21365 -117271,Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2Cc1ccccc1Cl,0,0.4410577,4573 -117274,COc1ccc(OC)c(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)c1,0,0.18042924,17491 -117294,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cnc(Cl)c(Cl)c1,0,0.2461535,12723 -117306,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(=O)O)c([N+](=O)[O-])c1,0,0.3460824,7552 -117334,Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1,0,0.14668925,20004 -117362,Cc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.47503662,3730 -117365,COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1,0,0.21964537,14511 -117374,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O,0,0.14371851,20231 -117384,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OC)c(OC)c2)cc1OC,0,0.13990685,20484 -117405,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1,0,0.27595818,10854 -117416,CCCCCCn1c(O)c(C=NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,0,0.4114995,5365 -117433,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)cc1OCC,0,0.3770095,6412 -117480,Nn1c(Cc2ccccc2F)n[nH]c1=S,0,0.1876171,16933 -117536,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1,0,0.19300757,16520 -117545,COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.50799114,3093 -117558,CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1,0,0.40283257,5603 -117561,Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21,0,0.16086245,19020 -117565,Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21,0,0.29517624,9822 -117570,COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1,0,0.1981556,16134 -117571,CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O,0,0.1854723,17100 -117579,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC1CCS(=O)(=O)C1,0,0.15971959,19098 -117586,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O,0,0.112395406,22091 -117604,O=C(O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,0,0.30865434,9155 -117645,Fc1cccc(Cl)c1CSc1nnc2ccccn12,0,0.19917475,16051 -117665,Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O,0,0.46256506,4013 -117697,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.2759064,10856 -117698,Cc1ccc(C(=O)O)cc1N=Nc1c(O)[nH]c(=O)[nH]c1=O,0,0.15466017,19460 -117700,CCCCN1C(=O)NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O,0,0.38461018,6163 -117708,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(C)cc2)cc1OC,0,0.63614386,1327 -117733,Cc1cc(C)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1,0,0.36732197,6771 -117735,CCC(=NCCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19013134,16734 -117755,CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.28355643,10422 -117771,O=C(O)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1,0,0.24347705,12886 -117772,Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.14343879,20258 -117785,CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N,0,0.31138232,9033 -117797,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.36457106,6860 -117821,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,0,0.6071469,1623 -117833,O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12,0,0.63491803,1339 -117835,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,0,0.6417124,1264 -117839,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,0,0.54382724,2469 -117866,O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.20746729,15379 -117867,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.20116062,15880 -117872,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.29478142,9842 -117884,O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.2938668,9888 -117890,NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.18384907,17220 -117891,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)[C@H](CCCO)[C@@H](OCC)O1,0,0.19447061,16413 -117894,C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.21188897,15036 -117901,O=C(NC1CC1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.19181229,16610 -117942,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.1603799,19053 -117948,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.18843213,16868 -117949,C[C@@H]1C=C(C(=O)NCc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.17563798,17858 -117956,CCO[C@H]1OC(C(N)=O)=C[C@@H](C)[C@@H]1CCCO,0,0.17591035,17836 -117961,NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.21386586,14895 -117974,CN1CCN(C(=O)C2=C[C@H](c3ccccc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1,0,0.20589903,15514 -117980,CC(C)(C)[C@@H]1C=C(C(=O)NC2CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.14785124,19922 -118027,CCO[C@@H]1OC(C(N)=O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.22951716,13812 -118030,C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.19617817,16288 -118045,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.19802855,16139 -118049,C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1,0,0.17951798,17563 -118073,Oc1ccc(C[C@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.27024788,11199 -118090,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.12544478,21402 -118096,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1,0,0.28341812,10431 -118114,COC(=O)c1cc(C(=O)c2ccccc2)n2c(=O)/c(=C\N(C)C)sc12,0,0.571704,2081 -118125,FC(F)Oc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.41383764,5294 -118128,CNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.22826721,13903 -118133,NC(=O)NC(=O)COC(=O)c1sc2ccccc2c1Cl,0,0.16875847,18405 -118155,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2ccccc2[N+](=O)[O-])cc1,0,0.53279823,2641 -118166,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.18106824,17448 -118233,O=C(NCc1ccccc1Cl)NCc1ccccc1Cl,0,0.31904554,8676 -118236,O=C1CC(C(=O)Nc2ccc(Cl)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.42262077,5045 -118242,O=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.32727554,8333 -118243,O=C(COC(=O)COc1ccccc1F)Nc1ccc(Cl)cn1,0,0.16398765,18781 -118290,C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.14676252,19998 -118291,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.3504479,7362 -118292,CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,0,0.26847082,11290 -118298,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccccc3OC)ccc21,0,0.48118022,3599 -118330,NC(=O)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.15214051,19620 -118350,O=C(COc1ccc(Cl)cc1Cl)c1ccc[nH]1,0,0.35115835,7329 -118360,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.1751413,17907 -118363,O=[N+]([O-])c1ccc(/C=N/n2cn[nH]c2=S)cc1,0,0.21438077,14861 -118367,Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1,0,0.101307146,22609 -118392,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,0,0.2636916,11607 -118395,COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,0,0.598692,1727 -118423,O=C1NC2(CCCCCCC2)C(=O)N1Cc1ccc(F)cc1,0,0.16774496,18483 -118436,CC1CCC2(CC1)NC(=O)N(CC(=O)c1cn(CCC#N)c3ccccc13)C2=O,0,0.23412994,13500 -118450,CC(=O)Nc1ccccc1OC(C)C(=O)N1CC(C)CC(C)C1,0,0.11284276,22073 -118481,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1,0,0.2900156,10082 -118497,C=C1C(C(=O)Nc2ccc(OC)cc2)C1C(=O)Nc1ccc(OC)cc1,0,0.3919144,5936 -118514,C=C1C(C(=O)Nc2ccccc2)C1C(=O)Nc1ccccc1,0,0.4099959,5407 -118518,COc1cccc(NC(=O)CN(C)CC(=O)NC(C)c2ccccc2)c1,0,0.13292383,20950 -118531,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0,0.55775565,2279 -118532,COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC,0,0.5716157,2083 -118534,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0,0.34317976,7654 -118538,O=C(N/C=C\n1cnc2cc(C(F)(F)F)ccc21)c1ccc([N+](=O)[O-])cc1,0,0.57880723,1977 -118567,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2n1,0,0.268633,11283 -118572,CCC1CCCCN1Cc1nc2ccccc2c(=O)n1CC(C)=O,0,0.123458266,21508 -118591,O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.45085782,4315 -118625,COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.45777202,4129 -118627,CCn1nnc2cc(C(=O)O)ccc21,0,0.13914584,20527 -118637,O=C(O)CNS(=O)(=O)Cc1ccccc1,0,0.17575532,17850 -118649,CN=C1SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C(\C)c1cccc(OCC(=O)O)c1,0,0.14363332,20241 -118657,CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.17182945,18148 -118731,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccccc1,0,0.24114054,13031 -118732,O=C1NC(C(=O)O)=CC(c2ccc([N+](=O)[O-])cc2)N1,0,0.054486617,23722 -118739,O=C(O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1,0,0.6663666,1028 -118740,CC(C)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.3300977,8216 -118762,CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3cc(Br)ccc3Br)ccc21,0,0.37295538,6548 -118784,CCc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1,0,0.7243463,637 -118797,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.11321783,22057 -118798,Cc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C,0,0.45986503,4077 -118824,O=C(CSc1nccc(=O)[nH]1)NCc1ccco1,0,0.11265474,22085 -118859,Cc1occc1C(=O)O/N=C(\N)c1ccccc1,0,0.2860139,10284 -118861,CCOc1ccc(/C=N/n2nnnc2N)cc1O,0,0.20450395,15611 -118870,N#C/C(=C\c1cccc(O)c1)c1nc2ccccc2o1,0,0.6624611,1070 -118873,COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)c(OC)c1,0,0.85057855,169 -118879,CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(C)cc1,0,0.19739656,16184 -118889,CN(C)c1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.33233288,8111 -118913,O=c1[nH]c2ccccc2nc1-c1ccccc1,0,0.43473205,4723 -118916,COc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1,0,0.3410016,7756 -118920,O=C(O)CC(CC(=O)O)(C(=O)O)c1ccccc1,0,0.15818004,19200 -118925,Cc1nc2ccccc2[nH]c1=O,0,0.30507714,9318 -118931,COC(=O)C(C(=O)OC)C(c1ccccc1)C(C(=O)c1ccccc1)[N+](=O)[O-],0,0.2388312,13188 -118942,CCOc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccc(OC)c(OC)c4)C3C2=O)cc1,0,0.2935394,9903 -118950,COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.18045136,17487 -118977,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)cc1OC,0,0.77397406,408 -118995,Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12,0,0.6805246,905 -119026,C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(OC)cc2)c(O)c1,0,0.7394737,566 -119042,Cc1ccccc1OCC(=O)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.18677233,16996 -119069,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O,0,0.4145374,5282 -119081,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1,0,0.20568906,15524 -119147,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O,0,0.47775078,3677 -119158,COc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC,0,0.2793472,10666 -119162,COc1ccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)cc1,0,0.25918028,11888 -119173,COc1ccc(C=O)cc1CSc1ccccn1,0,0.49934724,3256 -119174,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1,0,0.22898108,13841 -119175,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)C)cc2c1,0,0.19226444,16570 -119192,O=C(NCC1CCCO1)C(=O)N/N=C/c1cc(Cl)ccc1O,1,0.6273026,1417 -119193,COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc(Cl)c1O,0,0.2434987,12885 -119194,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)cc1,0,0.29628548,9763 -119199,CCOc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O,0,0.8312599,206 -119218,Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2n1,1,0.734677,586 -119237,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.13793954,20616 -119240,CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O,0,0.6207453,1482 -119241,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1C(=O)O,0,0.1533351,19547 -119244,Oc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1,0,0.30027398,9558 -119248,COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O,0,0.85283136,164 -119249,CC(=O)Nc1sc(N/N=C/c2ccc(O)cc2)nc1-c1ccc(C)cc1,0,0.8102127,279 -119267,O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.3541566,7214 -119271,Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)nc21,0,0.6966144,806 -119280,CCOC(=O)c1cc2c(nc1N)CCCC2,0,0.2912929,10033 -119307,CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.17958492,17555 -119336,COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1,0,0.23464452,13466 -119344,CC(=O)C1=C(NC(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@H]1C2(C)C,0,0.27233413,11078 -119349,COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2,0,0.31280428,8979 -119360,COc1cc(/C=N/Nc2ccccn2)ccc1O,0,0.63929754,1295 -119389,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)COC(C)(C)C3,0,0.57274854,2067 -119405,Cc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2)cc1,0,0.684683,885 -119413,Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1,0,0.30449805,9351 -119424,CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O,0,0.77500933,403 -119428,O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2,0,0.20043366,15948 -119453,COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1O,0,0.29125324,10035 -119455,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.18470655,17156 -119466,Cc1c(O)ccc2c(CN(C)Cc3ccccc3)cc(=O)oc12,1,0.34852442,7432 -119469,O=C(O)CNC(=O)CCn1nnc2ccccc2c1=O,0,0.086474955,23163 -119478,COc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2,0,0.1254465,21401 -119516,Cc1nc2ccccc2c2c1CC(C(C)(Cl)Br)O2,0,0.28702322,10233 -119536,Cc1cc(N/N=C/c2ccc(N(C)C)cc2)nc(NCc2ccccc2)n1,1,0.7550925,496 -119559,CC(=O)Cc1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.425939,4952 -119566,COc1cc(NC(=O)N[C@@H](CCSC)C(=O)O)cc(OC)c1,0,0.1703995,18268 -119575,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)c(OC)c1,0,0.16773038,18486 -119590,COc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.15444317,19470 -119634,COc1ccc(CNC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1,0,0.5756547,2018 -119638,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccc(NC(C)=O)cc1,1,0.63352686,1353 -119654,CC1(C)C2(C(N)=O)CCC1(C(Br)Br)[C@H]2Br,0,0.18439406,17178 -119657,COc1ccccc1N1C(=O)[C@@H]2C(C(=O)CN3C(=O)c4ccccc4C3=O)=NN[C@@H]2C1=O,0,0.109020755,22268 -119661,CCC(C)(C(=O)Nc1c(C)cccc1C)N(C)C(=O)c1ccc2ccccc2n1,0,0.4204729,5116 -119678,Cc1ccc(N=CNc2ccc(C)cc2C)c(C)c1,0,0.5161798,2936 -119692,CCC(=O)N1c2ccccc2C(N(C(=O)CC)c2ccccc2)CC1C,0,0.14292926,20289 -119700,CC1=NN(C(C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1,0,0.25017464,12459 -119709,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.2733742,11008 -119717,N#CCCC(CCC#N)C1=NCCc2ccccc21,0,0.31025225,9085 -119757,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2cccc(F)c2)=NO1,0,0.3081594,9179 -119758,Cc1nc2n[nH]c(N)c2c2c1CCCC2,0,0.4082542,5458 -119759,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2cccc(F)c2)=NO1,0,0.26676396,11402 -119765,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2cccc(F)c2)=NO1,0,0.31304023,8966 -119778,CC(C)CCNC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.2846811,10360 -119779,O=C(NCCCCc1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.32590422,8388 -119808,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1,0,0.05790036,23699 -119809,O=C(NCCCCc1ccccc1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.32374385,8475 -119810,COCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12,1,0.96528906,11 -119812,N#CCC(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.16297211,18861 -119815,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.1611951,18995 -119825,COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7565709,481 -119827,CCOC(=O)C(NC(C)=O)(NC(C)C)C(F)(F)F,0,0.2730239,11020 -119832,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.17125012,18199 -119848,C/C=C(\C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.07531992,23459 -119850,Cc1cnc(NC(=O)CSc2nnc(COc3ccccc3)o2)s1,0,0.25789884,11970 -119860,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.17405896,17992 -119906,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,0,0.14945474,19811 -119914,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.13663569,20700 -119948,O=C(COc1ccc(Br)cc1)N1CCc2ccccc21,0,0.21657956,14721 -119949,COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.46612647,3916 -119952,CC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1,0,0.4729942,3768 -119981,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.079539746,23360 -119991,CCC(=O)Nc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1,0,0.2794023,10662 -119999,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccc(Br)cc1,0,0.5398764,2526 -120002,CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O,0,0.23516306,13431 -120050,N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2,0,0.25258347,12297 -120079,CC1(C)C2C(Cl)(Cl)C2(C)c2ccccc2N1C=O,0,0.45404655,4231 -120096,CC1CN=C(N(C(=O)Nc2ccccc2)C(C)c2ccccc2)S1,0,0.12856512,21226 -120097,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.64451486,1239 -120102,CSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C,0,0.30117142,9516 -120106,Cc1nn(C(C)C(=O)N/N=C/c2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.5159343,2940 -120113,CC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.29084095,10051 -120119,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccccc1,0,0.20767677,15357 -120140,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(Cl)cc2)n1,0,0.3445218,7612 -120175,CCCCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,0,0.3529424,7247 -120177,CC(C)CCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.14789717,19918 -120181,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1ccccc1,0,0.29185647,9994 -120208,CN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O,0,0.4393988,4609 -120243,O=C(c1cccc(F)c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.13851507,20579 -120285,C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C)o1,0,0.5445286,2460 -120287,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12,0,0.567432,2146 -120295,Cc1ccc2oc(=O)c(/C=C(\O)C(C)(C)C)nc2c1,0,0.56834835,2130 -120326,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)cc1)C2,0,0.44985378,4334 -120328,Cc1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.5390112,2537 -120335,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)cc1,0,0.40413213,5564 -120359,Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1cccc(O)c1,0,0.5588237,2264 -120394,CCCCCCN(C(=O)CCl)c1ccccc1,1,0.8888447,98 -120395,CC1(C)c2ccccc2N(CC(N)=O)C12C=Cc1ccccc1O2,0,0.26013625,11822 -120400,O=S(=O)(O)c1nc2ccccc2[nH]1,0,0.27526474,10886 -120406,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(O)cc1,0,0.40703896,5493 -120445,Cc1[nH]c2ccc(Br)cc2c(=S)c1C/C=C/Cl,0,0.57260585,2068 -120452,CSCC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.19127241,16647 -120467,COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC,0,0.15567157,19388 -120470,C=CCON1C(=O)C(=O)N(OCC=C)[C@H]2CCCC[C@H]21,0,0.39421797,5867 -120486,O=C(O)CCC(=O)NN1C(=O)c2ccccc2NC1c1ccc(F)cc1,0,0.12882797,21208 -120492,CCCCCCCc1nc2nc(C)c(Br)c(=O)n2[nH]1,0,0.37191397,6595 -120507,O=C/C=C/c1coc2ccc3ccccc3c2c1=O,0,0.59637666,1754 -120510,COc1ccc(/C=N/NC(N)=S)cc1,0,0.5586856,2267 -120530,CCN(CC)CCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.6604826,1088 -120543,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F,0,0.6488768,1194 -120551,C/C(CCC1CC(C)(C)OC1=O)=N\NC(N)=S,0,0.45257628,4269 -120567,CCCOc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1,0,0.3172759,8766 -120581,CCCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O,0,0.28721064,10224 -120583,CCC(=Nc1ccccc1)C1=C(O)CCCC1=O,0,0.33525229,7995 -120593,CC12CCC(C(=O)Nc3ccccc3Cl)([C@H](Br)C1=O)C2(C)C,0,0.22984049,13794 -120606,CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.14177586,20367 -120615,CC1(C(=O)C2=NNCC2c2cccc(Br)c2)CO1,0,0.23821528,13227 -120659,CCOc1ccc(-n2c(O)c(C=Nc3ccc(NC(C)=O)cc3)c(=O)[nH]c2=O)cc1,0,0.42379695,5008 -120664,Cc1sc2nc(SCc3ccc(C(=O)O)cc3)n(Cc3ccco3)c(=O)c2c1C,0,0.38060558,6288 -120684,Cc1sc2ncnc(SCC(=O)c3ccc(O)cc3O)c2c1C,0,0.56211543,2213 -120701,COC(=O)N/N=C/c1cc(N=Nc2ccccc2Cl)ccc1O,0,0.8934989,89 -120704,O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2,0,0.8043879,292 -120706,O=C(/C(=N/O)n1cncn1)c1ccccc1Cl,0,0.29406655,9877 -120791,CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1cccc(Br)c1,0,0.453077,4253 -120811,O=C1CCCC(=O)C1C1c2ccccc2CCN1C(=O)CCl,0,0.7965118,321 -120816,C(=N/Nc1nc(-c2cccnc2)nc2ccccc12)\c1ccccc1,0,0.8006158,306 -120829,CC(=O)Nc1sc(N/N=C\c2ccc(O)cc2)nc1-c1cccs1,0,0.7851232,369 -120888,C=CCn1c(O)c(N=NC(=O)c2cccnc2)c2cc(Br)ccc21,0,0.5656735,2165 -120933,Cc1[nH]nc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-],0,0.48341748,3559 -120970,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.16587918,18637 -120991,CCCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.17217387,18121 -120996,COc1ccc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2c1,0,0.33919364,7841 -121071,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Cl,0,0.28092772,10576 -121087,COCCNc1nc(-c2cc(-c3ccc(Cl)cc3)on2)cc(C(C)C)n1,0,0.4992249,3261 -121101,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.124155104,21478 -121105,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.26167262,11738 -121119,O=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O,0,0.17249279,18103 -121131,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccncc1,0,0.14209548,20347 -121157,O=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,0,0.20188318,15816 -121169,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.4297227,4848 -121171,Cc1c(N2C(=O)CSC2c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14831102,19887 -121172,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(F)cc1,0,0.18292983,17292 -121194,COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,0,0.70683056,735 -121202,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccccc3F)CC2)cc1,0,0.45480752,4209 -121224,COc1cc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.51098454,3045 -121227,Cc1ccc(C)c(NC(=O)CSc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3c(=O)[nH]2)c1,0,0.34600267,7553 -121233,Cc1ccnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.33877772,7856 -121267,Cc1ccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)cc1C,0,0.81015587,280 -121274,CCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,0,0.25664672,12036 -121279,COc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1,0,0.24313301,12904 -121289,COP(=O)(NC(=O)C(Cl)(Cl)Cl)OC,0,0.3538923,7220 -121292,C=CCn1c(C(CC)CC)nc2ccccc21,0,0.20935385,15227 -121295,CC12CCC(C(=O)Nc3cccc(Cl)c3Cl)([C@H](Br)C1=O)C2(C)C,0,0.29271185,9949 -121300,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1F,0,0.3357353,7969 -121321,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(C)cc1,0,0.1908937,16677 -121324,Nc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]c1=O,0,0.3951833,5847 -121328,CC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccc(C)cc1,0,0.8169805,258 -121333,COc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1,0,0.6078134,1615 -121337,CC(=O)Nc1ccc(N/C=C2/CCCC2=O)cc1,0,0.45022425,4324 -121347,CCOc1ccc2nc(SCC3CC3(Cl)Cl)[nH]c2c1,0,0.19211149,16585 -121381,Cc1cc(=O)[nH]c(NCc2ccccc2)n1,0,0.29404995,9880 -121393,Cc1ccc(/C=N/NC(=O)c2ccco2)cc1,0,0.5693227,2114 -121395,Cc1ccc(/C=N/NC(=O)c2ccncc2)s1,0,0.6623051,1072 -121411,Cc1cc(C)nc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.58099604,1949 -121428,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.1481391,19901 -121443,Cc1cc(N2CCC(C)CC2)nc(-c2ccccc2O)n1,0,0.34421435,7619 -121446,Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1,0,0.85598207,156 -121479,C/C(=N/NC(=O)c1cccs1)c1cccs1,0,0.5065912,3117 -121482,O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1,0,0.2618333,11716 -121491,CC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O,0,0.18109968,17445 -121495,Cc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1,0,0.4223353,5057 -121540,O=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccc(Br)cc3)C(=O)C12,0,0.203599,15683 -121542,NC(=O)C1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1,0,0.23315147,13570 -121550,COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccco2)c(OC)c1,0,0.47812307,3671 -121590,Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1,0,0.43427917,4736 -121594,O=C(N/N=C/C=C/c1ccco1)c1ccncc1,0,0.6396144,1289 -121598,CC(C)C(=O)Nc1nnc(-c2ccco2)s1,0,0.18566798,17089 -121607,O=C(N/N=C/c1ccccc1)c1ccco1,0,0.52819175,2715 -121611,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c(OC)c1OC,0,0.8675293,133 -121616,Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.23708919,13306 -121625,Nc1nnn(CC(=O)N/N=C/C=C/c2ccccc2)n1,0,0.3713294,6616 -121639,CC1Cc2ccccc2N1S(=O)(=O)c1cnc(Cl)c(Cl)c1,0,0.47801054,3673 -121648,CN(C)c1ccc(CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CCS(=O)(=O)C2)cc1,0,0.42768672,4907 -121657,CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccccc2[N+](=O)[O-])cc1,0,0.19173525,16614 -121674,CC1(NC(=S)Nc2ccccc2)CCS(=O)(=O)C1,0,0.31865016,8694 -121676,Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN,0,0.5903277,1835 -121681,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1,0,0.2823828,10483 -121687,NNC(=O)c1ccc(COCC(F)(F)F)cc1,0,0.25620022,12078 -121699,O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccn1,0,0.56536436,2169 -121711,Cc1nnc2n1CCCCC2,0,0.19022712,16726 -121714,CC(=O)Nc1nc(NC(=O)C(Cl)(Cl)Cl)n(-c2ccccc2)n1,0,0.3769713,6414 -121744,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18779609,16918 -121753,Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(N)=O)cc1,0,0.36029503,6998 -121765,COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1,0,0.75813246,466 -121774,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1,0,0.28009316,10623 -121779,Cc1nn(CC(=O)NNC(=O)c2ccccc2F)c([N+](=O)[O-])c1Br,0,0.22659105,14032 -121783,CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.14079423,20426 -121789,COc1ccc(C(=O)/C=C/Nc2ccccn2)c(OC)c1,0,0.50278085,3192 -121801,CCOc1ccc2[nH]c3c(=O)n(CCC4=CCCCC4)cnc3c2c1,0,0.3658702,6819 -121809,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCCO)c(=N)c32)cc1OC,0,0.42754582,4911 -121810,CCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1,0,0.57314235,2061 -121813,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1,0,0.23057896,13746 -121815,O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccccc12,0,0.39818272,5750 -121817,COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccccc1,0,0.5766646,2002 -121822,C=CCNC(=S)NNC(=O)C(CC(C)C)CC(C)O,0,0.28610322,10277 -121850,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cccs1,0,0.6416843,1265 -121866,CCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.1973691,16185 -121872,CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.14448088,20174 -121903,O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.8641832,140 -121926,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(C)c(=O)n(C)c1=O,0,0.169779,18323 -121945,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1c1cccs1,0,0.18285184,17302 -121952,COc1ccc(C(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)cc1,0,0.6561003,1138 -121958,COc1cc2c(cc1OC)C(CCc1ccccc1)=NCC2,0,0.5920969,1807 -122001,CCc1nc2sc(C(C)=O)c(N)c2c2c1CCCC2,1,0.6522517,1161 -122016,COC(=O)c1ccccc1-c1ccc(/C=N/NC(N)=O)o1,0,0.5220836,2832 -122018,OCCCNc1ncnc2c1[nH]c1ccccc12,0,0.31124496,9041 -122031,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(C)=O,1,0.94476485,26 -122037,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccco1,0,0.19390981,16453 -122126,O=C1NC(=Nc2ccccc2)CS1,0,0.29733416,9709 -122136,CCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1,0,0.41497204,5271 -122145,O=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1,0,0.3237302,8478 -122152,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S,0,0.4263941,4941 -122162,Fc1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1,0,0.40306363,5594 -122175,O=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.50695384,3108 -122180,Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1,0,0.5067566,3113 -122185,CCCCCCCC(=O)NC1=NC(=O)C(C)(C)S1,0,0.26795295,11325 -122196,COc1cc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc(OC)c1OC,0,0.81516314,262 -122208,CC(C)NCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.27441803,10942 -122210,COc1ccc2nc3ccccc3nc2c1N,0,0.8292972,214 -122231,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1ccccc1F,0,0.5314708,2663 -122233,CC1=NNC(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.36752775,6765 -122245,O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.22784892,13928 -122262,FC(F)Sc1nc2ccccc2[nH]1,0,0.2167577,14708 -122284,S=c1[nH]nc(-c2ccn[nH]2)n1-c1ccccc1Cl,0,0.36453322,6863 -122294,C=C(C)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.11578869,21936 -122310,CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.34765017,7474 -122337,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.15631872,19340 -122349,CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1CC(C)C,1,0.33656675,7936 -122357,c1ccc2c(CN3CCCCC3)c[nH]c2c1,0,0.22589183,14078 -122399,Cn1nnc(NC(=S)NC(=O)c2ccccc2)n1,0,0.41969514,5143 -122411,CC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2,0,0.24915203,12519 -122413,Cc1cc2c(=O)oc(-c3ccc(Br)cc3)nc2s1,0,0.53037924,2676 -122425,CCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)CC)cc1,0,0.3592316,7039 -122444,CCCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,0,0.30963197,9124 -122456,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.13757358,20635 -122469,COc1cc2c(cc1OC)CN(C(=S)Nc1cccc(Cl)c1C)CC2,0,0.44080606,4575 -122477,CC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl,0,0.35832885,7073 -122482,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(C)cc2)c1C#N,0,0.55542654,2309 -122524,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCO)c(=N)c32)cc1OC,1,0.7870957,358 -122543,Cc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)n[nH]1,0,0.7187666,665 -122549,COc1ccc(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)cc1,0,0.6794623,918 -122550,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1,0,0.37550586,6465 -122554,COc1ccccc1C(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1,0,0.6068328,1631 -122558,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1OC,0,0.37007093,6654 -122565,CC(C)Cn1c2c(c(=O)[nH]c1=O)C(NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2,0,0.4748249,3735 -122585,C/C(CC(=O)Nc1cccnc1)=N\NC(=O)C(=O)NC(C)C,0,0.14598459,20064 -122591,CCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1c(C)cc(C)cc1C,0,0.22424105,14204 -122598,Nn1c(SCc2ccccc2F)nnc1-c1ccccn1,0,0.2880804,10184 -122600,CC(C)CC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.29437453,9858 -122612,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1,0,0.5570898,2290 -122626,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.104796275,22437 -122630,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.29243323,9965 -122635,CCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,0,0.66589004,1032 -122647,CC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2,0,0.35734147,7106 -122667,CCc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.25841492,11942 -122671,COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC,0,0.35961264,7027 -122682,Cc1ccc(CC2C(=O)N(c3cc(Cl)ccn3)C(=O)C2C)cc1,0,0.27082306,11168 -122684,COc1cccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c12,0,0.13012941,21134 -122686,O=C1CC(Cc2ccccc2)C(=O)N1c1ccccn1,0,0.19219215,16578 -122710,COc1ccc(NC(=O)CSc2ccccn2)c([N+](=O)[O-])c1,0,0.24128781,13016 -122731,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Cl)cc1Cl,0,0.27550066,10869 -122740,CCCCn1c(O)c(C(C)=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.29236296,9971 -122741,CCCCn1c(O)c(C(C)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.2688415,11271 -122782,COc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.5187888,2886 -122790,COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-],0,0.47242862,3780 -122801,Nc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-],0,0.56780463,2140 -122811,CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc(SC)cc2)NC(=O)c2ccccc2)CC1,0,0.13963275,20502 -122817,COc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2cc(C)ccn2)c(OC)c1,0,0.1982405,16129 -122830,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.31126243,9039 -122852,C=CCOc1ccc(/C=C2\SC(=Nc3cccnc3)NC2=O)cc1,0,0.76110786,451 -122874,COc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)c(OC)c1,0,0.16286778,18874 -122879,COc1ccc(Nc2nc(N)nc(CCl)n2)cc1,1,0.90096474,80 -122901,COC(=O)CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21,0,0.1574667,19254 -122930,CC(=O)c1c(OC(=O)c2cccc(Cl)c2)c2ccccc2n1C,0,0.4886885,3464 -122937,COc1ccc(CCn2c(NN=C(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.36926156,6694 -122942,C=CCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.53424245,2612 -122966,O=C1CC(NCCc2ccccc2)C(=O)N1CCc1ccccc1,0,0.27035245,11193 -122972,COc1cc(C(=O)Nc2nnc(C)s2)c([N+](=O)[O-])cc1OC,0,0.5955686,1769 -122978,Cn1nc(-c2ccc(C(=O)NCCO)cc2)c2ccccc2c1=O,0,0.22071737,14440 -122990,COc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1,0,0.7021023,769 -123001,CCc1ccccc1N1CN(Cc2ccco2)CNC1=S,0,0.34964684,7392 -123014,CCOC(=O)CC1(c2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O,0,0.5047427,3148 -123037,CC(C)Cc1nc(Cl)c(C#N)c2c1CCC2,0,0.49688175,3304 -123041,COc1ccccc1-c1c(NC(=O)c2ccco2)n(C)c2ccccc2c1=O,0,0.58345324,1915 -123058,N#Cc1cc2c(nc1Cl)CCC2,0,0.4097639,5414 -123075,Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.6763703,953 -123127,CCCN1CNC(=S)N(c2cccc(C)c2)C1,0,0.3190186,8677 -123141,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.34651312,7526 -123154,CCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2,0,0.45945388,4092 -123206,CCC(C)(NC=O)C(=O)Nc1c(C)cccc1C,0,0.3396563,7817 -123218,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)c(OC)c1,0,0.40016243,5689 -123224,Nc1nc(NCCCN2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-],0,0.51109666,3043 -123227,Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc(F)cc3)nc21,0,0.56381893,2182 -123250,C=CCN1CN(CCc2ccccc2)CNC1=S,0,0.29288968,9937 -123258,Cc1nn2c(C)c(C(=O)Nc3ccccc3)cnc2c1-c1ccccc1,0,0.44190797,4552 -123279,COc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1,0,0.38401324,6180 -123301,Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1,0,0.7940655,335 -123319,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)CCCC3,0,0.35838392,7071 -123333,COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)cc2c1,0,0.39579803,5824 -123374,CCOc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1,0,0.45608768,4167 -123411,COC(=O)C(CC(=O)O)NCc1ccco1,0,0.16093862,19014 -123414,COC(=O)[C@H](CCSC)NC(=O)Nc1cc(OC)cc(OC)c1,0,0.16380003,18796 -123416,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.4950785,3341 -123431,COc1cc(/C=C2\CCOC2=O)cc(OC)c1OC,0,0.62286705,1456 -123442,CC(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.20018041,15968 -123453,O=C(O)c1ccc(N2CCCCC2)cc1O,0,0.20174098,15830 -123489,Cc1nc2ccccc2nc1NS(=O)(=O)c1ccc(N)cc1,0,0.52439046,2781 -123500,NC(=O)c1cc(Br)cc(C2CCCCC2)c1O,0,0.35928577,7037 -123506,CCCNC(=O)c1ccc(Cl)cc1Cl,0,0.25007516,12471 -123519,CCOc1nc(OCC)c2cnn(C)c2n1,0,0.36086285,6970 -123553,CCCCC1CCCC12NC(=O)NC2=O,0,0.060161833,23681 -123565,Nc1cccc([As](=O)(O)c2ccccc2)c1,0,0.32121316,8586 -123570,Cc1nc2ccccc2nc1N1CCCC1,0,0.34362775,7638 -123587,CC(C)COC(=O)NC1c2ccccc2Oc2ccccc21,0,0.31663907,8801 -123623,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,0,0.45482612,4208 -123634,O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1,0,0.49633387,3314 -123645,CCOC(=O)c1[nH]c(CO)c(C(=O)OCC)c1C,0,0.2807317,10588 -123656,Nc1n[nH]c(-c2ccccc2)n1,0,0.23990351,13122 -123658,O=C(c1ccccc1)C1C(c2ccccc2)C1[N+](=O)[O-],0,0.35649577,7132 -123672,CCCn1cnc2c(=S)nc(N)[nH]c21,0,0.3105144,9072 -123675,CCCSc1cc(Cl)nc(N)n1,0,0.20976083,15192 -123691,CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O,0,0.32087997,8596 -123695,O=C(O)C(Cc1ccccc1-c1ccccc1)C(=O)O,0,0.20687853,15432 -123723,COc1ccc2c(C)cc(C)nc2n1,0,0.5266421,2743 -123739,CCCCCc1cc(=O)[nH]c(=S)[nH]1,0,0.23330495,13560 -123784,Cc1cccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)c1,0,0.24835344,12572 -123799,c1ccc(C2NCCc3[nH]cnc32)cc1,0,0.20527373,15553 -123830,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1,0,0.66491276,1050 -123843,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,1,0.57661635,2004 -123866,O=C(O)c1nc2nc(Cl)c(Cl)nc2[nH]1,0,0.30023125,9561 -123886,NC(=S)Nc1cccc(Cl)c1,0,0.42061654,5112 -123895,CCCN(CCC)c1ccc(/C=C/c2ccc3cc(OCC)ccc3n2)cc1,1,0.8586175,153 -123898,COc1ccc(/C(C#N)=C/c2ccccn2)cc1,0,0.65532756,1145 -123905,CCOC(=O)C1CC(C)=C(C)CC1C(=O)O,0,0.25355965,12235 -123912,CCCCc1c(C)[nH]c(=S)[nH]c1=O,0,0.2847633,10353 -123927,Cc1ccccc1NC(=S)Nc1ccccn1,0,0.33960903,7819 -123947,CC(=O)CC(=O)Nc1ccc2ccccc2c1,0,0.15254767,19595 -123957,COc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)ccc1O,0,0.72396475,639 -124027,c1ccc(Sc2ncnc3ccccc23)cc1,0,0.50930685,3076 -124028,CCOC(=O)c1nn(-c2ccccc2)cc1O,0,0.24388179,12858 -124035,CC(=O)C(=Cc1ccc(O)cc1)C(C)=O,0,0.42218372,5063 -124052,NC(N)=NC(=S)Nc1ccc(Cl)cc1,0,0.44762036,4398 -124067,Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1,0,0.087583676,23125 -124077,CC(=O)Nc1cccc(Oc2ncccc2[N+](=O)[O-])c1,0,0.3773177,6402 -124136,CCOC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.25131896,12396 -124163,c1ccc2c(c1)cnc1ccccc12,0,0.48203975,3581 -124173,C=CCNC(=S)NCCO,0,0.34863302,7427 -124195,S=c1[nH]ccn1-c1c(Cl)cccc1Cl,0,0.38573352,6135 -124226,Cc1cc2c(cc1C)NC1=C(N2)OC(c2cccc(O)c2)C1=O,0,0.6952133,814 -124247,CCOP(=O)(OCC)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1,0,0.44421303,4484 -124254,CCCCCc1cccnc1,0,0.2302794,13764 -124311,COC(=O)[C@@H](NC(=O)NC1CCCCC1C)C(C)C,0,0.10817736,22304 -124313,CCOC(=O)C1(C)C=C(Nc2ccc(NC(C)=O)cc2)C(=O)N1c1ccc(NC(C)=O)cc1,0,0.35829562,7075 -124321,CCCCNC(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1,0,0.18758887,16936 -124334,CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12,0,0.6315009,1372 -124344,COc1ccc2c(c1)c1ncn(CC3CCCO3)c(=O)c1n2C,0,0.36456612,6861 -124351,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccco3)C2C1=O,0,0.3830009,6210 -124373,Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)C(C)C)cc1,0,0.3734159,6530 -124390,CC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,0,0.37749067,6395 -124400,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(C)o1,0,0.21269998,14981 -124403,Cc1cccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1,0,0.17892547,17594 -124405,O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.09772303,22766 -124408,Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.38886216,6031 -124411,Cc1n[nH]c(=S)n1-c1ccccc1,0,0.17968819,17548 -124415,COc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccccc2)cc1,0,0.45612413,4166 -124464,O=C1NCCCC1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.3242375,8450 -124528,CCCOc1ccc(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1,0,0.9478555,21 -124537,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccco1,0,0.36670306,6798 -124538,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(C)o1,0,0.44238374,4542 -124540,CCOP(=O)(OCC)c1nc(Cc2ccccc2)oc1NCc1ccccc1,0,0.81041265,277 -124562,O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.107668504,22327 -124565,COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br,0,0.4168655,5225 -124587,CC(C)(O)P(=O)(O)CCc1ccccc1,0,0.2231869,14284 -124603,O=c1c(O)cccc2cc(O)c(O)c(O)c12,0,0.7316053,601 -124610,CCCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.36970907,6672 -124615,Nc1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.31042174,9076 -124663,Cc1cc(Cl)n2ncc(-c3ccccc3)c2n1,0,0.51956546,2872 -124666,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(OC)c1,0,0.102749325,22536 -124704,COCCn1c(-c2ccc(Cl)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.48121327,3597 -124722,Cn1ncc2c(Nc3ccc([N+](=O)[O-])cc3)nc(Cl)nc21,0,0.5504777,2383 -124727,CCNCCC(CCC(C)C)c1ccc2c(c1)OCO2,0,0.22692776,14002 -124735,Nc1cccc2ccc([As](=O)(O)O)cc12,0,0.39884967,5726 -124736,Cc1cc(NC(=O)c2ccccc2)nc(C)n1,0,0.39013168,5994 -124739,C=CCNC(=S)Nc1c(N)n(C)c(=O)n(C)c1=O,0,0.14385766,20220 -124747,C=CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1,0,0.18917285,16804 -124748,COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1,0,0.64910185,1192 -124751,Nc1ncnc(Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.3248576,8428 -124757,CCCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S,0,0.25564206,12109 -124759,CCC(=NC(C)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.18127154,17424 -124763,O=C(CSc1ccc2ccccc2n1)c1ccccc1,0,0.48703685,3487 -124766,COc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1OC,0,0.18446435,17174 -124787,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccccc5OCC#N)[C@@H]34)[C@@H]2C1=O,0,0.42082155,5106 -124791,C=CCn1c(O)c(C(C)=Nc2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.28697994,10236 -124812,CC(C)(C)OC(=O)NCCc1nnc(SCc2cccc(Cl)c2)o1,0,0.1129961,22065 -124879,CCC(=NCC1CCCO1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.20593084,15508 -124893,Clc1nc(N2CCOCC2)ncc1Br,0,0.24783547,12610 -124897,Cc1ccc(/C=N/NC(=O)C(O)c2ccccc2)o1,0,0.45994744,4074 -124948,O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1/C=N/N1CCOCC1,0,0.2549561,12149 -124958,CCOC(=O)c1sc(NNC(=O)c2ccc(C)cc2)nc1C,0,0.3033491,9419 -124978,CCOc1ccc(N=C(C)C2=C(O)c3ccccc3C2=O)cc1,0,0.6671408,1021 -125015,Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3)cc2)cc1,0,0.38613808,6123 -125026,CC(C)CCNC(=O)C(=O)NCc1ccccc1,0,0.23938698,13158 -125027,CNC(=O)C(=O)N/N=C/c1cccnc1,0,0.20108114,15888 -125029,CCn1cc(C(c2ccccc2)C(C(C)=O)[N+](=O)[O-])c2ccccc21,0,0.37905616,6336 -125040,Cc1nc(N2CCOCC2)nc(Oc2ccccc2)c1[N+](=O)[O-],0,0.33503452,8000 -125060,CCCCCCCCc1nc(SCC(C)=O)n[nH]1,0,0.15881589,19149 -125081,Cc1cccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)c1,0,0.1533355,19546 -125117,O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.20276009,15748 -125118,COCCn1c(C(C)C)nc2ccccc21,0,0.25387278,12212 -125158,COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1,0,0.6373072,1316 -125159,CC(C)(C)c1ccc(OCc2ccc(C(=O)NN)o2)cc1,0,0.25387073,12213 -125166,Cc1ccc(C2N3CCCN23)cc1,0,0.24494049,12794 -125173,CCON1C(=O)C(C)(C)N(OCC)C(=O)C1(C)C,0,0.33444247,8020 -125179,CCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(CC)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O,0,0.3454666,7574 -125183,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.30082583,9535 -125187,Cc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N,0,0.36671862,6794 -125190,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1c(F)cccc1F,0,0.6069595,1628 -125206,COc1cc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.5951838,1771 -125207,Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(Cl)c1,0,0.30538186,9307 -125221,COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.7035861,761 -125224,CC(/C=N/Nc1ccc2nncn2n1)=C\c1ccccc1,0,0.6144527,1549 -125272,O=C1CCCC2=C1C(c1ccc(Cl)cc1)C([N+](=O)[O-])O2,0,0.43070984,4827 -125273,CCCN1C=Nc2cccc3cccc1c23,0,0.38617203,6120 -125290,Cn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.06912809,23578 -125304,Cc1ccc(OCc2ccc(C(=O)NN)o2)cc1C,0,0.24669753,12679 -125318,COc1ccccc1C(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.21597482,14763 -125321,C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccc([N+](=O)[O-])cc1,0,0.25168407,12360 -125346,OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO,0,0.36231393,6931 -125349,CC(C)c1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1,0,0.30588287,9284 -125359,CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21,0,0.37969384,6320 -125381,C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccco1,0,0.38948697,6015 -125390,Cc1cc(-c2ccccc2)n2ncnc2n1,0,0.2530508,12266 -125412,CC(C)Oc1nc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.5723331,2072 -125440,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,0,0.31397128,8916 -125449,COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3)C2C1=O,0,0.5754321,2025 -125457,CCCCOc1ccc(CSc2nc(C)[nH]c2[N+](=O)[O-])cc1[N+](=O)[O-],0,0.41720122,5216 -125459,Cc1cccc(-c2nc(C#N)c(NCC3CCCO3)o2)c1,0,0.4095755,5425 -125482,CSc1nc(N)c(N=Nc2ccc([As](=O)(O)O)cc2)c(=O)[nH]1,0,0.32194635,8553 -125489,CCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1,0,0.32912317,8249 -125536,CC(C)c1nc(C#N)c(NN)o1,0,0.2703354,11195 -125552,Nc1nc(=S)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,0,0.50475955,3147 -125560,NC(=O)Oc1cccc(OC(N)=O)c1,0,0.2168393,14700 -125577,Cc1nc(SCCO)c([N+](=O)[O-])[nH]1,0,0.2929978,9934 -125599,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,0,0.12928268,21174 -125652,COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1,1,0.5365918,2572 -125665,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12,0,0.55316234,2349 -125681,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC(N)=O)o1,0,0.109838605,22223 -125686,CC(C(=O)c1c[nH]c2ccccc12)N1CCN(C(=O)c2ccco2)CC1,0,0.20140007,15861 -125710,CN1C(=O)/C(=C/C(=O)O)S/C1=N/NC(=O)OC(C)(C)C,0,0.27172384,11109 -125720,CN(C)CCCNC(=O)c1ccccc1Oc1ccccc1,0,0.28525043,10330 -125722,CCC12CC3CC(C1)CC(C(=O)NNC(N)=O)(C3)C2,0,0.20429592,15629 -125729,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,1,0.40276456,5608 -125733,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19092032,16675 -125793,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1OC,0,0.2174393,14652 -125814,Cc1ccc(N=CC2=C(O)CC(c3ccccc3Cl)CC2=O)cc1,0,0.701343,777 -125817,CCCCc1cc(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.25991613,11836 -125820,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.12316514,21521 -125824,Nc1nc(Nc2ccccc2)n[nH]1,0,0.24770297,12617 -125837,COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O,0,0.14090827,20416 -125839,Cc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(C)n3)c2=O)cc1,0,0.55932236,2255 -125853,CC(C)N(CCn1cnc2c([nH]c3ccccc32)c1=O)C(C)C,0,0.33809143,7871 -125854,COc1ccc(CCn2cnc3c([nH]c4ccccc43)c2=O)cc1,0,0.3431302,7657 -125858,CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC,0,0.30181155,9485 -125865,Cn1c(=O)n(CC(=O)[O-])c(=O)c2c1nc1n2CCS1,0,0.18894061,16822 -125907,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,0,0.090910316,23023 -125924,Cc1ccc2[nH]c(=O)c(-c3noc(CC(C)C)n3)cc2c1,0,0.40889034,5440 -125930,C(=N/Nc1nncc2ccccc12)\c1ccccc1,0,0.6586382,1110 -125935,N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCCC1,0,0.30354336,9407 -125969,O=C1C(Cc2ccccc2O)NC(=S)N1c1ccccc1,0,0.3029146,9436 -125978,Nn1c(SCc2cccc(F)c2)nnc1-c1cccnc1,0,0.16851416,18426 -125979,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2,0,0.24014112,13103 -125984,CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.4027921,5606 -125985,CC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1,0,0.18118182,17435 -125991,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)CC(C)O1,0,0.45519143,4195 -126011,Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1C,0,0.19909258,16059 -126039,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1,0,0.26489675,11512 -126064,CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1,0,0.27355617,10994 -126072,O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N(Cc1cccs1)C1CC1,0,0.20645706,15464 -126080,CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.098177984,22753 -126082,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,0,0.2739957,10972 -126090,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1,0,0.17053245,18255 -126123,CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1,0,0.14520428,20111 -126127,COC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1,0,0.077275924,23410 -126161,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.16536693,18676 -126191,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2cccc(OC)c2)CC1,0,0.23000644,13781 -126222,COCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.13481669,20827 -126294,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccc(OC)c1,0,0.09606728,22839 -126295,CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1,0,0.25714195,12010 -126297,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.10980133,22227 -126330,Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12,0,0.3971688,5786 -126343,CCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC,0,0.1810496,17451 -126356,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1,0,0.1461056,20053 -126380,CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.2515214,12376 -126385,CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.44076815,4577 -126423,COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,1,0.2661734,11443 -126434,Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14419155,20191 -126468,CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)sc(C)c1C,0,0.2063812,15468 -126472,COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.15691896,19294 -126482,Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2cc1C,0,0.14414746,20197 -126484,COc1ccc(-n2c(SCC(=O)N3CCCCC3C)nnc2-c2cccnc2)cc1,0,0.22593138,14073 -126498,CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,0,0.20227486,15790 -126504,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.17024061,18288 -126518,COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.19078425,16684 -126574,CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.13371813,20895 -126592,O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1,0,0.30340776,9414 -126598,CCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.14973965,19790 -126607,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.083969116,23237 -126617,COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c1,0,0.19092286,16674 -126618,CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.11201514,22112 -126657,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2C)c1,0,0.1965228,16265 -126668,CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.11373044,22033 -126671,Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O,0,0.15393929,19509 -126687,CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.22709373,13987 -126698,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCCC1,0,0.19408402,16437 -126703,Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C,0,0.18594374,17069 -126726,COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2)n1C,0,0.17351936,18031 -126729,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.07839949,23384 -126734,CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.1873653,16949 -126747,Cc1cc2cc(CN(CC3CCCO3)C(=O)c3cnccn3)c(=O)[nH]c2cc1C,0,0.27753547,10763 -126758,C=CCN1C(=O)C2C(C(=O)NC)C3C=CC2(O3)C1C(=O)NCc1ccc(OC)cc1,0,0.18655644,17011 -126760,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2C)s1,1,0.18653083,17012 -126795,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC,0,0.23724909,13296 -126829,COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1,0,0.31949297,8660 -126889,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1,0,0.2028151,15743 -126893,Cc1ccc(C(=O)N2CCCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)C2)cc1,0,0.16938554,18355 -126915,Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1,0,0.24611513,12726 -126920,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1,0,0.10882663,22277 -126922,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.07920141,23369 -126925,Cc1cccc(OCc2nnc(SCC(=O)N(C(C)C)C(C)C)n2Cc2ccco2)c1C,1,0.18309802,17277 -126950,COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC,0,0.0932733,22935 -126962,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.121945225,21580 -126970,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,0,0.32734635,8332 -126990,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl,0,0.477316,3683 -126991,COc1ccc(-c2nnc(SCC(=O)NC(C)C)n2CC2CCCO2)cc1OC,0,0.14494662,20137 -126995,COc1ccccc1C(=O)N1CCCC(c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)C1,0,0.43579525,4701 -127073,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.23349135,13541 -127080,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.050778057,23750 -127100,COCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.5029626,3185 -127104,CCOC(=O)N1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1,0,0.17804502,17665 -127105,Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.1358894,20747 -127111,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12,0,0.36495078,6850 -127149,COc1ccc(OC)c(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c1,0,0.45666197,4152 -127194,CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)cc1,0,0.37649816,6425 -127211,Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O,0,0.21684448,14699 -127236,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1,0,0.13907282,20535 -127238,CCOc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OCC)c1OCC,0,0.29543188,9805 -127285,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(CO)NC(=O)c1ccccc1,0,0.11170084,22129 -127287,COc1cc(OC)cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c1,0,0.25949734,11867 -127288,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.14244144,20323 -127305,CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18193096,17375 -127309,CC(C)N(C(=O)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc21)C(C)C,0,0.11141575,22154 -127375,COc1ccc(Cn2nnnc2C(c2cc(OC)ccc2OC)N2CCC(C(N)=O)CC2)cc1,0,0.25633228,12067 -127438,COc1ccccc1N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,0,0.39413694,5868 -127449,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCO2,0,0.27666828,10815 -127481,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.2887898,10147 -127501,O=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1,0,0.37107357,6622 -127507,COc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc(OC)c1OC,0,0.67118573,991 -127534,CCCCCC(=O)NN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.23398337,13509 -127535,CCN1CCC2(CC1)Oc1c(OC)cccc1C1CC(c3cccnc3)=NN12,0,0.60165685,1684 -127540,CCCCC(C(=O)O)C(C)CC(=O)Nc1nncs1,0,0.22925496,13829 -127550,CC1(C)Cc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)CO1,0,0.40872118,5444 -127559,N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2,0,0.29301333,9933 -127569,Oc1c(C=Nc2ccccc2Cl)[nH]c2ccccc12,0,0.7859579,365 -127570,CCOC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.40390065,5569 -127575,CCCCCC1CC(=O)C=C(C)C1C(=O)OC,0,0.15446973,19469 -127624,C=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.36990097,6662 -127628,COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.6288478,1402 -127635,COC(=O)/C(=N/Nc1ccccc1OC)N1CCCc2ccccc21,0,0.28059876,10595 -127728,Clc1ccc(Cl)c(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.47519597,3728 -127744,COC(=O)C1CCN(C(c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.65084344,1171 -127747,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,0,0.21193826,15030 -127753,COc1cccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.3598459,7014 -127772,Cc1sc2nc(COC(=O)c3ccc(O)cc3)[nH]c(=O)c2c1C,0,0.29263997,9956 -127773,N#Cc1ccsc1NC(=O)COC(=O)c1cc(Br)ccc1O,0,0.34651446,7525 -127789,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.11697458,21868 -127796,COc1cc(CCCN2C(N)=NC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.15657005,19322 -127805,COc1ccc(CCNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.06429423,23644 -127807,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1,0,0.2324492,13611 -127810,O=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.57493764,2034 -127822,Cc1c(C=C2C(=O)c3ccccc3C2=O)cc(C#N)n1C,0,0.8262959,220 -127830,O=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1,0,0.11782264,21821 -127845,COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.20135045,15864 -127862,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.5045042,3151 -127865,CC(OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.4021773,5631 -127871,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1,0,0.41398776,5291 -127877,O=C(COC(=O)c1ccccc1O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.27510676,10896 -127890,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.43112192,4822 -127896,Cc1ccsc1C(=O)Nc1nc2ccccc2[nH]1,0,0.6309061,1377 -127899,C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(C)c1O,0,0.21622616,14748 -127903,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.09816481,22755 -127923,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)O,0,0.28384826,10407 -127929,O=C(O)c1ccc(/C=N/O)cc1,0,0.3160252,8838 -127956,N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.30030417,9556 -127964,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl,0,0.09121544,23014 -127966,O=C(Nc1ccccc1F)c1c[nH]c(=O)[nH]c1=O,0,0.23788394,13251 -127977,O=C(O)c1cccnc1Sc1ccccc1Cl,0,0.18641052,17022 -127984,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.1307247,21093 -127994,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O,0,0.36180732,6947 -127997,CC(C)(C)CN1C(N)=NC[C@H]1Cc1ccc(O)cc1,0,0.07363658,23491 -128019,COc1ccc(/C=C2\CCCc3c2nc2ccc(C)cc2c3C(=O)O)cc1O,0,0.70146114,775 -128032,CSCCC1NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O,0,0.12904555,21191 -128042,CC(C)(C)CN1C(N)=NC[C@@H]1Cc1ccc(O)cc1,0,0.07363658,23492 -128047,COc1cccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)c1,0,0.3524727,7272 -128061,CCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.34116164,7745 -128071,CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1,0,0.17478551,17931 -128096,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1F,0,0.15053962,19731 -128101,CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.25644842,12060 -128103,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.2257974,14083 -128104,Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCC(=O)O)n1,0,0.10227605,22561 -128108,Cc1cc(C)c(C)c(S(=O)(=O)NC(C)C(=O)O)c1C,0,0.33581695,7967 -128113,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C,0,0.23844989,13214 -128120,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccnc1,0,0.40040433,5685 -128154,NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1,0,0.20454802,15608 -128167,Cn1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.1681575,18448 -128169,NS(=O)(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.19571063,16328 -128197,COc1cc(/C=C2\S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.47905397,3649 -128234,COc1ccc(C)cc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nc2ccccc2c1=O,0,0.26340544,11630 -128255,CN(C)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.13988304,20490 -128256,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.351857,7299 -128283,C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.38712212,6082 -128284,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.40805593,5465 -128285,C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.46512246,3949 -128290,Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCCCC4)cc3nn1-2,0,0.50206375,3207 -128296,O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCCCC1,0,0.47759977,3680 -128299,COc1ccc(C2=NOC(C)(c3nnc(-c4ccc(F)cc4)o3)C2)cc1,0,0.31028715,9084 -128327,O=CN1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1,0,0.24570763,12750 -128344,CCOc1ccc2oc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c2c1,0,0.34171736,7726 -128354,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.55822766,2274 -128363,O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1,1,0.5574564,2281 -128366,Cc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.33751976,7896 -128368,NS(=O)(=O)c1cccc(NC(=O)CSc2ncnc3ccccc23)c1,0,0.2794439,10656 -128388,O=CN/N=C/c1c(O)ccc2ccccc12,0,0.7527936,509 -128390,Cc1ccc2nc(NC(=O)CNS(=O)(=O)c3ccc(Br)s3)sc2c1,0,0.46703926,3895 -128404,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1,0,0.24422862,12844 -128415,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1,0,0.22447203,14189 -128422,Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(O)c1,0,0.24658921,12688 -128424,CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCC(C(N)=O)CC4)c(=O)c3c2)cc1,0,0.22547582,14109 -128431,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1,0,0.22792168,13921 -128440,CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1,0,0.64369404,1244 -128453,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.55714077,2287 -128550,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12,0,0.100551926,22645 -128562,CCOc1cc(C(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc(OCC)c1OCC,0,0.39801663,5757 -128569,N#Cc1c(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc2c1CCCC2,0,0.29269457,9951 -128590,CN(C)C(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.12549035,21399 -128612,CC(=O)c1c(COC(=O)c2ccc(F)cc2)nc2ccccc2[n+]1[O-],0,0.27664563,10818 -128624,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S,0,0.61969805,1488 -128655,Cc1nnc(NN)n(N)c1=O,0,0.22918557,13831 -128658,CCc1nnc(NC(=O)CCC(=O)NCc2ccc(OC)cc2)s1,0,0.22435477,14198 -128661,COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1OC,0,0.30842295,9168 -128684,O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1,0,0.519129,2878 -128692,O=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1,0,0.83097523,208 -128708,COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1,0,0.2987103,9646 -128709,O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc(CCCl)cc1,0,0.67623293,954 -128712,Nc1nc2nonc2nc1N,0,0.34721088,7492 -128719,Cc1nc(S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n[nH]1,0,0.58722293,1867 -128732,CCOc1ccc2c(c1)c(N=NC(N)=S)c(O)n2C,0,0.53632087,2580 -128741,N#Cc1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12,0,0.8615166,145 -128752,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O,0,0.18720338,16963 -128757,Nc1nnn(CC(=O)N/N=C/c2ccc(Cl)cc2Cl)n1,0,0.4792535,3645 -128761,O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1F,1,0.6323347,1362 -128764,Cc1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.53048223,2674 -128782,NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,0,0.19347441,16480 -128803,Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1,0,0.39717245,5785 -128813,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2cc[nH]c12,1,0.8578984,154 -128830,COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccc3)CC1)c(C)n2C,0,0.27004936,11212 -128836,O=c1cc(/N=C/c2coc3cc(Br)ccc3c2=O)[nH]c(=S)[nH]1,0,0.40543896,5530 -128857,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12,0,0.31829962,8710 -128875,O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1,0,0.68556595,879 -128885,Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.34495786,7593 -128919,COc1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.559849,2249 -128921,Cc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.82354057,230 -128939,COc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1OC,0,0.5034356,3176 -128940,CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CC,0,0.22634216,14046 -128949,O=C(O)c1ccccc1N=Nc1c(O)[nH]c(=O)[nH]c1=O,0,0.16230361,18915 -128950,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)nc21,0,0.1951456,16375 -128956,Cc1nc(N)sc1C(=O)NN,0,0.20927297,15237 -128974,COc1cccc2[nH]c(C(=O)NN)c(N)c12,0,0.3407638,7761 -128978,Nc1nnn(CC(=O)N/N=C/c2ccccc2Cl)n1,0,0.43692896,4667 -128985,NS(=O)(=O)c1ccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.3987113,5732 -128996,COC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1,0,0.5331851,2634 -129032,Cc1ccc(-c2cc(C(=O)NN)n[nH]2)o1,0,0.26168516,11736 -129037,CCOc1cc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)ccc1O,0,0.22098596,14426 -129059,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1F,0,0.3040376,9378 -129064,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.6879446,868 -129096,CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccccc3)C(=O)C12,0,0.39204437,5933 -129108,CCOc1ccc2c(c1)C(=O)c1cc(OCC(=O)O)ccc1-2,0,0.5964521,1752 -129126,O=C(O)CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccccc1)c1ccccc1,0,0.19231047,16563 -129128,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N/N=C/c1ccccc1,0,0.28805113,10188 -129132,CC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.1755714,17861 -129174,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1,0,0.19449112,16412 -129187,O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl,0,0.5554356,2308 -129197,C(=C/c1ccccc1)\C=N\Nc1ccc2nncn2n1,0,0.55589396,2304 -129207,Cc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,0,0.10666899,22367 -129215,COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O,0,0.3553566,7171 -129234,O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1C=NC(CO)(CO)CO,0,0.57016844,2102 -129246,COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O,0,0.7956525,326 -129251,COc1ccc(-n2c(O)c(C=NCc3ccccn3)c3ccccc3c2=O)c(OC)c1,0,0.40263915,5612 -129285,COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1,0,0.37220106,6580 -129294,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.5515513,2369 -129300,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.2924135,9968 -129328,Nc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl,0,0.39270002,5906 -129342,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.22876006,13862 -129349,CNC(=S)N/N=C/c1ccccc1OCC(=O)O,0,0.58279115,1927 -129363,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.15518916,19428 -129389,C/C(CC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.25107986,12405 -129390,CC1CCCC(C)N1/N=C/c1ccc(C(=O)O)cc1,0,0.15276586,19580 -129401,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1,0,0.80945045,285 -129416,O=C(O)CC(SCC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.10423247,22469 -129428,COc1ccc(/C(C)=N/N2CCOCC2)c(O)c1,0,0.32855442,8277 -129429,O=C(CSc1ccccc1C(=O)O)NC1CCCCCC1,0,0.08585731,23176 -129430,O=C(O)CC(SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)O,0,0.08758056,23126 -129436,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1,0,0.09798148,22763 -129447,COc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.6342785,1343 -129451,CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O,0,0.21779391,14631 -129475,CSCCC(N=C(NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O,0,0.272923,11029 -129477,CN(Cc1ccccc1)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.28622237,10268 -129496,COc1ccc(O)c(/C=N/N2CCOCC2)c1,0,0.23745777,13276 -129498,COC(=O)N/N=C(\CCC(=O)O)c1cccs1,0,0.2322926,13620 -129508,CCN(CC)S(=O)(=O)c1cc(NC(=O)NCCCl)ccc1C,0,0.6302355,1387 -129537,CC1CCN(C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1,0,0.2728455,11041 -129539,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.13627578,20723 -129540,COc1cc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1Cl,0,0.2552584,12130 -129550,CCCCN(C)C(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.17046975,18260 -129552,COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1,0,0.365062,6844 -129559,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1,0,0.15331465,19548 -129565,COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc(OC)c1,0,0.21392791,14891 -129566,COc1ccc(N(CC(=O)Nc2cc(C(=O)O)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21716554,14667 -129577,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(Br)c1,0,0.24814303,12582 -129581,CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1ccccc1OC,0,0.51540375,2950 -129596,COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3734857,6526 -129614,CCOc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1Cl,0,0.44973412,4337 -129684,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N23)cc1,0,0.2629257,11651 -129719,Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1,0,0.23353016,13538 -129747,COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.11805628,21802 -129758,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCc1ccccc1,0,0.18008332,17519 -129764,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.19926141,16042 -129778,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)c1,0,0.12907639,21186 -129788,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.124989286,21428 -129795,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.29280353,9943 -129827,COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.16609547,18620 -129841,COc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1,0,0.27422574,10955 -129847,COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.23471694,13460 -129852,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cc(F)cc1Br,0,0.09235862,22956 -129870,CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.2649113,11510 -129883,COc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C)cc1OC,0,0.1921843,16580 -129927,COc1ccc(CCNC(=O)CC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1OC,0,0.1951914,16372 -129929,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.12682833,21326 -129937,COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1,0,0.4157886,5254 -129941,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1,0,0.20549636,15540 -129942,CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccs3)C(C)C)sc2c1,0,0.303985,9380 -129960,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN(C)c1ccccc1)cn2C,0,0.38390428,6187 -129970,CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1,0,0.11181557,22124 -129972,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1,0,0.13098136,21079 -129986,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl,0,0.21654762,14723 -129988,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.35687584,7120 -130027,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1,0,0.40157256,5655 -130054,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.3217281,8563 -130078,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.51145947,3037 -130081,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.23311563,13572 -130085,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1,0,0.25307676,12263 -130129,C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.18749633,16942 -130130,CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.20708711,15413 -130156,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.08098736,23320 -130157,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.14961915,19799 -130158,CC1C2Cn3c(nc4ccccc43)C1N(C(C)C)O2,0,0.20798299,15329 -130172,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1,0,0.07793532,23393 -130175,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.13400832,20883 -130179,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.13209926,21007 -130185,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.088090956,23104 -130195,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.16851568,18425 -130213,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O,0,0.7004643,783 -130270,CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.14805256,19905 -130271,CC(=O)[C@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C,0,0.21250668,14998 -130273,COCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.09118769,23016 -130277,CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.285432,10316 -130343,CC(C)CN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.20354794,15688 -130357,C=CCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC,0,0.1857028,17086 -130359,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.26885527,11269 -130378,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C(CO)CO,0,0.46604112,3918 -130391,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.27523798,10888 -130409,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.31595987,8846 -130431,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N=C2NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.27045724,11188 -130460,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.33676094,7926 -130490,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1,0,0.39215466,5927 -130511,CC(=O)c1c(C)oc2c1cc(O)c1ccccc12,0,0.6222229,1470 -130546,Cc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)CC(=O)N3)cc1,0,0.3782617,6358 -130547,CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO,0,0.52571386,2764 -130558,C=CCn1c(SCC(N)=O)nnc1-c1cnccn1,0,0.0719504,23525 -130601,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.5477512,2419 -130622,O=C(O)c1ccc(N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1,1,0.8542292,161 -130623,Cc1cc(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1C,0,0.64694005,1222 -130625,CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1,0,0.24437022,12830 -130653,O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S,0,0.6521784,1162 -130670,CCOc1cc(/C=C2\NC(=O)NC2=O)cc([N+](=O)[O-])c1O,0,0.59975785,1709 -130677,Cn1c(=O)c2[nH]c(SCC(=O)c3ccc(F)cc3)nc2n(C)c1=O,0,0.07530015,23460 -130690,C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.25368774,12227 -130691,N#C/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=S,0,0.4935468,3373 -130712,CCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.13498047,20815 -130722,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCNC(=O)OC(C)(C)C,0,0.22088875,14429 -130741,NNc1n[nH]c(=S)n1N,0,0.2025818,15770 -130751,O=C(O)c1cccc2c(/C=N/Nc3ccccn3)c[nH]c12,0,0.46401244,3973 -130755,CCOc1ccc(NC(=O)C2C3CC/C=C\CCC32)cc1,0,0.31982496,8647 -130758,Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1,0,0.7012454,779 -130778,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.30319148,9425 -130780,COc1ccccc1C1C([N+](=O)[O-])=C(N)Oc2c1c(=O)oc1ccccc21,0,0.61662644,1524 -130785,O=C1CC(C(=O)Nc2ccc(Br)cc2)S/C(=N\N=C\c2ccco2)N1,0,0.40326652,5587 -130791,Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1,0,0.448297,4380 -130814,O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1,0,0.8248178,226 -130844,COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.15486129,19446 -130845,COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1F,0,0.13429327,20866 -130901,CCCN1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.19536799,16359 -130910,COc1ccc(/C=N/Nc2ncnc3c2[nH]c2ccc(C)cc23)c(OC)c1OC,0,0.79744077,317 -130915,Fc1ccc(-n2c(-c3cc(C4CC4)[nH]n3)n[nH]c2=S)cc1Cl,0,0.3527763,7258 -130921,COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1,0,0.24335402,12894 -130923,O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(C(=O)O)cc1,0,0.2938666,9889 -130968,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(F)cc2)C1(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.20423248,15632 -130981,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1,0,0.21317308,14954 -130988,O=C(O)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1,0,0.27299967,11023 -131018,O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.8410045,184 -131037,O=c1c2c3c(sc2n2c(=S)[nH]nc2n1-c1ccccc1)CCC3,0,0.3940886,5870 -131042,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccccc3OCC(=O)O)CC2)cc1,0,0.2953484,9810 -131045,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.16749616,18505 -131068,O=C1Nc2ccccc2C1Cc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.45804638,4125 -131069,CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O,0,0.3152236,8865 -131133,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.6656889,1036 -131164,COc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)c(OC)c1,0,0.33145738,8152 -131167,CN(C)c1cccc2c1c(NC(=O)c1ccc(F)cc1)nn2C,0,0.3280071,8300 -131195,CCCc1cnc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc1,0,0.39050367,5982 -131196,O=C1CCN(Cc2ccccc2)C(=O)N1c1ccccc1,0,0.25342816,12241 -131207,Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)no1,0,0.41913432,5157 -131226,CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)c1,0,0.19581223,16319 -131236,Cc1ccc(F)cc1NC(=O)N1c2ccccc2NC(=O)CC1C,0,0.36563998,6830 -131238,O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc2c(c1)OCO2,0,0.16378415,18797 -131249,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F,0,0.27865714,10705 -131263,NC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1,0,0.34642363,7533 -131266,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.2975061,9700 -131279,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.36954734,6681 -131280,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1,0,0.5126874,3014 -131287,CNS(=O)(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)O,0,0.18007769,17521 -131311,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1Cl,0,0.26345855,11626 -131312,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)c(C)c1,0,0.24932833,12507 -131320,CC(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(Cl)cc1,0,0.35286614,7252 -131365,O=C(Nc1ccc(F)cc1F)NC1CCN(Cc2c(F)cccc2Cl)CC1,0,0.348177,7453 -131373,Cc1c(C(=O)O)cc(C(C)(C)C)n1CCSCCO,0,0.08524584,23195 -131391,COc1cccc(-c2nc(N)nc(SC)c2C#N)c1,0,0.60701925,1627 -131392,CN(CCc1ccccn1)C(=O)Nc1cccc(Cl)c1,0,0.16737136,18519 -131406,CCOC(=O)N1CCC(NC(=O)CCCC(=O)O)CC1,0,0.19886418,16076 -131409,CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.22730541,13973 -131435,CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2c1CCN(C)C2,1,0.42873657,4878 -131438,O=C(Nc1ccccc1F)Nc1ccccc1N1CCCCC1,0,0.2415651,13005 -131441,Cc1ccc(C(=O)CSc2nnc(-c3snnc3C)n2C2CC2)cc1,0,0.13109595,21071 -131486,CCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1,0,0.44614968,4438 -131518,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0.098382406,22744 -131521,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)c(Cl)c2)CC1,0,0.20969784,15199 -131559,CCCc1c(C(=O)NNc2ccc(C)cc2)cnn1-c1ccccc1,0,0.41812968,5189 -131563,Cn1nc(-c2ccccc2)cc1NC(=O)CCCC(=O)O,0,0.17265484,18091 -131579,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,1,0.88739717,100 -131607,O=C(Nc1ccccc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.36948785,6683 -131651,CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1,0,0.15839928,19184 -131674,COc1ccc(OCC(O)CNC(=O)Nc2cc(F)ccc2C)cc1,0,0.2115635,15059 -131704,Cc1cc(=O)[nH]c2c1c(C)nn2C(C)(C)C,0,0.40469965,5546 -131706,COCc1cc(=O)n2[nH]c(-c3cccs3)cc2n1,0,0.2124707,15003 -131720,COC(=O)c1cccnc1Oc1ccccc1,0,0.2951112,9825 -131748,Nc1cccnc1Oc1ccc(F)cc1F,0,0.36157185,6951 -131752,NC(=O)Nc1cc(Cl)ccc1Cl,0,0.2927336,9948 -131763,CCOC(=O)C(c1ccccc1)C(Nc1ccccc1)c1ccccn1,0,0.29690626,9733 -131792,CCN(CC)C(=O)c1ccc(-c2cccs2)s1,0,0.24792123,12604 -131819,COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.4044114,5558 -131826,O=C(c1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.27950287,10655 -131831,COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC,0,0.6281106,1408 -131832,Cc1cc(C)n(-c2ncccc2[N+](=O)[O-])n1,0,0.26182097,11719 -131838,CC(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1,0,0.24218085,12967 -131854,CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,1,0.6093694,1601 -131864,CC(C)C(=O)NNc1ccc(C(F)(F)F)cn1,0,0.22003266,14489 -131868,CN(C)C(=O)c1ccc(OCC(F)(F)F)nc1,0,0.25687835,12022 -131902,COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.4705952,3812 -131905,CC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1,0,0.34647977,7529 -131943,N/C(=N\O)c1ccc([N+](=O)[O-])s1,0,0.6767237,946 -131964,CN(C)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1,0,0.2931586,9925 -131966,COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cccc(Cl)c1Cl,1,0.2749395,10909 -131974,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1,0,0.43346584,4765 -131987,O=[N+]([O-])c1cccnc1SCc1c(F)cccc1Cl,0,0.2956178,9794 -131992,Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1,0,0.40290144,5599 -132022,Clc1ccccc1CN1CCN(c2cccc3[nH]ccc23)CC1,0,0.4932178,3380 -132031,Cn1c(=O)c(Sc2ccccc2)c(O)c2ccccc21,0,0.4639303,3977 -132042,O=C(CCOc1ccc(F)cc1)Nc1nccs1,0,0.13077432,21092 -132050,O=C1CCCC(O)=C1N=Nc1c(Cl)cc(C(F)(F)F)cc1Cl,0,0.5148444,2963 -132061,CCN(CC)C(=S)Oc1ccc(Cl)cc1Cl,0,0.4486259,4368 -132107,CC(=O)NNC(=O)c1cc2sccc2s1,0,0.22988297,13791 -132108,NNC(=O)c1cc2sccc2s1,1,0.30786604,9197 -132113,CC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,0,0.2120889,15024 -132118,CC(C)(C)c1ccc(C(=O)N2CCCC2)s1,0,0.23709369,13305 -132149,COCCCNC(=S)N/N=C/c1ccc2c(c1)OCO2,0,0.52221125,2828 -132160,Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C,0,0.451459,4297 -132187,CCc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.34182784,7719 -132194,CSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1,0,0.29612243,9774 -132203,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])s1,0,0.36123824,6959 -132209,O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F,0,0.20032114,15955 -132257,CNC(=S)N/N=C/c1c(C)cccc1Cl,0,0.6242769,1444 -132259,Cc1ccc(C)c2c1c1ccccc1n2C,0,0.5115166,3035 -132277,Cc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1,0,0.36344036,6900 -132287,CC(=O)Nc1ccc2c(c1)CCCC2,0,0.16079521,19028 -132294,COc1cc(/C=N/NC(=S)NC2CC3C=CC2C3)cc(OC)c1OC,0,0.6010437,1692 -132301,C=CC(=O)NCc1ccc(-c2csnn2)cc1,0,0.2476083,12624 -132323,CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(-c2ccccc2Cl)n1,0,0.33007142,8217 -132327,COCCOc1cc(COC)nc(-c2cccc(C)c2)n1,0,0.39736673,5782 -132342,Nc1ncnc(Nc2c(F)cccc2F)n1,0,0.39143226,5948 -132357,Cc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1,0,0.4599287,4075 -132378,COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1Cl,1,0.65870005,1109 -132382,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=O)c1ccccc1,0,0.46280888,4007 -132387,Cc1cc(CSC(=N)N)c(CSC(=N)N)cc1C,0,0.32513738,8416 -132389,COc1ccc(C(C)=O)cc1CSc1ccccn1,0,0.18489772,17143 -132401,CC(C)(C)C(=O)Nc1c(Cl)cccc1OC(F)(F)F,0,0.24598694,12733 -132445,Cc1ccc(CC(=O)c2ccc(Cl)cc2)cc1,0,0.36601254,6814 -132485,CC(O)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12957619,21159 -132502,Cc1ccc2sc(=O)[nH]c2c1,0,0.3883004,6041 -132513,COc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1,0,0.29695296,9729 -132520,CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.26167864,11737 -132547,N#Cc1c2ccccc2nc2ccccc12,0,0.7499163,520 -132549,O=[N+]([O-])c1ccc(OCCO)nc1,0,0.28968114,10103 -132569,CCCCCc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.29966837,9581 -132578,CC(=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1,0,0.8362496,193 -132621,Cc1cc(C)n(-c2ccccc2C#N)n1,0,0.17369972,18019 -132622,Cc1c(C)c(C)c(CN2CCSCC2)c(C)c1C,0,0.35042053,7364 -132637,CCCC[C@@H]1CNC(=O)C(=O)N1CCCc1cc(OC)c(OC)c(OC)c1,0,0.27890193,10688 -132647,COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1,0,0.29831183,9671 -132653,Cc1ccc(C(=O)/C=C/N(C)C)cn1,0,0.4241657,4995 -132692,O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1c1cccnc1,0,0.29162207,10008 -132698,Cc1nn(C)c(C)c1NC(=O)/C(C#N)=C\N(C)C,0,0.34837207,7440 -132702,CCC(=O)Nc1cccc(C(=O)OC)c1,0,0.14818694,19893 -132725,Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccccc1C)CC(=O)N3,0,0.7388174,568 -132775,COc1ccc(OCCNC(=O)CCCO)cc1,0,0.11862592,21773 -132795,CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1,0,0.18871865,16845 -132820,Cc1nc(C(F)(F)F)ccc1C(=O)N1CCCCC1,0,0.22547446,14110 -132827,COc1cc2ccccc2nn1,0,0.24913889,12521 -132842,COc1cc(NC(=S)N(C)CCC#N)c(OC)cc1Cl,0,0.337475,7902 -132861,O=[N+]([O-])c1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1,0,0.31817967,8717 -132869,CCCn1c(=O)c(/C(N)=N/O)nn(-c2cccc(C(F)(F)F)c2)c1=O,0,0.32309893,8500 -132871,COc1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C,0,0.27538654,10878 -132873,C#CCO[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO,0,0.28408587,10393 -132880,CCCc1c(C(=O)N2CCN(c3ccccc3OC)CC2)cnn1-c1ccccc1,0,0.4464502,4434 -132881,Cc1cc(C)cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.32066354,8605 -132938,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1,0,0.42870522,4880 -132940,CC1=C(O)C(=O)OC1c1c(Cl)cccc1Cl,0,0.45970294,4085 -132960,Cc1onc(-c2ccccc2)c1C(=O)c1ccccc1,0,0.52631754,2752 -132961,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccccc1,0,0.47384495,3755 -132989,CCCNC(=O)Nc1cccc(C(=O)OC)c1,0,0.16300078,18860 -132991,COC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.19613488,16293 -132992,CC(C)(C)C(=O)Nc1ccc(-c2cnco2)cc1,0,0.24501757,12790 -133004,Cn1nccc1NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1,1,0.22568326,14090 -133026,C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O,0,0.4917334,3410 -133040,CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1,0,0.28418323,10385 -133079,CN(C)c1cccc(N(C)C)c1CNC(=O)C(C)(C)C,0,0.25340766,12242 -133083,O=C(NC1CCSC1)c1cccc(Cl)c1,0,0.3061385,9267 -133092,CN(C)/C=C/C(=O)c1ccc(F)cc1F,0,0.39670852,5800 -133110,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1,0,0.17496097,17919 -133120,COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1,0,0.5375806,2553 -133127,O=[N+]([O-])c1cccc(-c2ccn[nH]2)c1,0,0.30166456,9491 -133130,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(N)=O,0,0.25085786,12417 -133145,O=C(NNc1ccc(Cl)cc1)C1CCC1,0,0.1688017,18402 -133159,CSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2,0,0.20607705,15498 -133186,CCc1ccccc1NNC(=O)c1cc(C)on1,0,0.29102507,10047 -133188,COc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.46950823,3833 -133236,N#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1,0,0.28208715,10504 -133260,Cc1nc2ccc(Cl)cc2nc1C,0,0.5965666,1751 -133287,CCOc1c(Nc2cccc(Cl)c2)c(=O)c1=O,0,0.49799138,3288 -133308,COCCCNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.41814432,5188 -133354,O=C(NCC(O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.20059559,15937 -133356,Cc1nnsc1C(=O)N(Cc1ccccc1)C(C)C,0,0.15387367,19514 -133375,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O,0,0.052124187,23738 -133401,Cc1cc(SCC2=NNC(=O)C2)c(Cl)cc1Cl,0,0.29368943,9897 -133412,Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1C,0,0.3033496,9418 -133417,O=C(Nc1cc(F)ccc1F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.43952757,4600 -133435,S=C(NC1CCCCC1)N1CCCCC1,0,0.28558338,10302 -133447,Cc1cc(C(=O)NNC(=O)NC(C)C)no1,0,0.18486167,17144 -133475,CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.29529265,9813 -133480,CC(=O)c1c(-c2ccc(Cl)cc2Cl)noc1C,0,0.4185064,5179 -133497,COC(=O)/C(C#N)=C/N(C)C,0,0.52935404,2691 -133509,Cc1nn(-c2ccc(Cl)cc2)c(=O)c2c(C)noc12,0,0.37835422,6356 -133521,O=C(COc1ccc(C2SCCS2)cc1)NNC(=O)C(Cl)Cl,0,0.15239272,19608 -133535,CCSc1ncccc1C(=O)N[C@@H](CCSC)C(=O)OC,0,0.065310664,23632 -133572,Clc1ccc(-c2csc(-c3cccnc3)n2)s1,0,0.47838068,3665 -133588,COc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.5341468,2615 -133591,O=C(NC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)cc1,0,0.3456413,7568 -133619,C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1,0,0.36435887,6870 -133622,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc(Cl)cc1Cl,0,0.70374143,759 -133626,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O,0,0.13797949,20609 -133639,Cc1ccc(F)cc1NC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1,0,0.20561199,15533 -133648,C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.39442787,5864 -133675,CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N,0,0.25733808,11996 -133676,C=CCn1c(SCc2ccc(F)cc2)nnc1-c1sc2nc(C)cc(C)c2c1N,0,0.6965942,807 -133682,Nc1c(C(=O)N/N=C/c2ccc(F)cc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12,0,0.92243326,55 -133713,Cc1cc(-c2nnnn2-c2ccc(C(F)(F)F)cc2)no1,0,0.42146742,5087 -133731,CCC(=O)NNC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.31640077,8818 -133744,Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(F)cc3)sc21,0,0.42914987,4869 -133760,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)c1,0,0.41919816,5156 -133762,COc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.42807293,4897 -133765,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.303653,9400 -133796,CCOC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F,0,0.25910407,11890 -133799,Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)sc21,0,0.52649605,2747 -133803,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1,0,0.5053194,3137 -133833,Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2ccccc21,0,0.14650188,20028 -133863,CCOC(=O)c1cn[nH]c1C(F)(F)F,0,0.19384773,16456 -133868,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cccc(F)c12,0,0.52097875,2848 -133895,Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1NS(C)(=O)=O,0,0.280121,10621 -133904,COC(=O)c1cc2c(C)nn(C)c2s1,0,0.23027946,13763 -133927,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O,0,0.049627848,23755 -133942,Cc1nc(-c2ccc(C#N)cc2)cs1,0,0.361896,6944 -133943,CCCCCSc1nnc(N)s1,0,0.14815429,19896 -133946,COc1ccc(CCN2C(=O)CSC2=Nc2ccc(C)cc2C)cc1OC,0,0.6220536,1473 -133991,CC(C)(C)C(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.19903171,16064 -134030,O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.16800158,18464 -134033,Cc1cc(-c2onc(C)c2C(N)=O)no1,0,0.30140042,9500 -134035,CNC(=O)c1ccccc1S(=O)c1ccccc1COC(C)=O,0,0.17647688,17797 -134042,CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1,0,0.29878318,9635 -134045,CC1=NOC(=O)/C1=C\c1ccccc1,0,0.53196526,2654 -134065,CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.30866295,9153 -134068,CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1,0,0.53375316,2621 -134159,CCOC(=O)c1cn[nH]c1NC(=S)Nc1ccc(OC)cc1,0,0.14554,20095 -134200,C=CCn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.42346087,5017 -134202,CCOC(=O)c1csc(COc2ccccc2Cl)n1,0,0.43680117,4672 -134214,Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)no1,0,0.38786235,6058 -134215,O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1,0,0.19784012,16153 -134218,CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1,0,0.48136985,3593 -134243,N#CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.29874995,9641 -134258,CC(C)(C)OC(=O)Nc1ncnc2c1ncn2C1OC(CO)C2OC(C)(C)OC21,0,0.30129194,9507 -134266,Cc1nc(-c2cccs2)sc1C(=O)NN,0,0.2513062,12397 -134279,Clc1ccc(-c2nnnn2-c2ccc(Cl)cc2)cc1,0,0.6798176,913 -134304,CCOC(=O)c1csc(COc2ccc(OC)cc2)n1,0,0.19831832,16122 -134308,CN(C)/C(=N\O)c1c(Cl)cccc1Cl,0,0.26485598,11517 -134311,CCc1sc(-c2ccccc2)nc1C(=O)OC,0,0.284376,10372 -134324,O=S(=O)(Cc1noc(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(F)cc1,0,0.2404544,13075 -134338,COC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.18590936,17070 -134354,COc1cccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.46795583,3868 -134366,CC(C)Oc1c(N2CCOCC2)c(=O)c1=O,0,0.23689449,13326 -134378,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(Cl)cc1,0,0.36435553,6871 -134389,Cc1cc(NC(=O)c2ccccc2Cl)n(C(C)(C)C)n1,0,0.3121333,9002 -134406,O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1,1,0.30487645,9332 -134407,CCN(CC)c1ncc(C#N)c(N)n1,0,0.22708374,13988 -134415,C/C(=N\NC(N)=S)c1ccncc1,0,0.5106562,3054 -134429,CC(C)(C)c1ccc(C(=O)NNc2ccc(F)cc2F)cc1,0,0.4045637,5555 -134442,Cc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.16849762,18427 -134444,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.23166208,13663 -134446,COc1ccccc1C1=NOC(COC(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.2967442,9742 -134473,CCOC(=O)COc1nc(-c2ccc(C)cc2)cc(-c2ccco2)c1C#N,0,0.65633833,1136 -134474,CCOC(=O)COc1nc(-c2ccc(Cl)cc2)cc(-c2ccco2)c1C#N,0,0.6746016,964 -134475,CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.62210864,1471 -134479,CCOC(=O)c1cn2nc(Oc3ccc(C)cc3)ccc2n1,0,0.31839478,8703 -134487,Cc1nn(C)c(N)c1[N+](=O)[O-],0,0.24537668,12770 -134505,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1,0,0.2921487,9982 -134510,Cc1ccc(Sc2cc(C)nc(-c3ccccn3)n2)cc1,0,0.7475459,533 -134568,CCOC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1,0,0.37516233,6481 -134594,CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1,0,0.3037304,9396 -134604,COc1ccc(NC(=O)/C=C/C(=O)O)c(OC)c1,0,0.21416005,14874 -134605,CC(C)(C)c1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O,0,0.70503736,746 -134613,Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1,0,0.42015412,5128 -134615,CCOC(CC(=O)NNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)OCC,0,0.23918736,13163 -134629,Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(Cl)cc1,0,0.29323715,9918 -134646,CSCC(O)Cn1[nH]c(=O)c2cc(Cl)c(Cl)cc2c1=O,0,0.31966564,8655 -134663,CC(=O)CCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1,0,0.15531838,19416 -134696,Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1C,0,0.36732242,6770 -134700,CSc1nsc(SC)c1C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.38533384,6148 -134715,NC(=O)c1ccccc1N1CCCCC1,0,0.24520436,12780 -134732,CN(C)c1ccc(CC2C(=O)Nc3ccccc32)cc1,0,0.49808344,3284 -134748,Cc1cc(C)cc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1,0,0.32304144,8504 -134754,Cc1[nH]c2ccccc2c1CC#N,0,0.39213052,5928 -134762,C/C(=N\O)c1ccc2c(c1)CC(C)O2,0,0.28645733,10256 -134765,O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-],0,0.49909827,3263 -134774,Cc1ccc(SCC(=O)NC2CC3CCC(C2)N3C)cc1,0,0.21811144,14605 -134783,CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F,0,0.44337112,4508 -134815,COC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)oc1C,0,0.19209749,16586 -134851,CC(C)(C)c1ccc(-c2nnc(N)o2)cc1,0,0.25316837,12257 -134868,CC(C)(C)C(=O)NNC(=O)c1cc2sccc2s1,0,0.20071617,15922 -134876,Cc1nn(-c2ccccc2)nc1CNC(=O)CC(C)(C)C,0,0.18923315,16801 -134896,NC(=O)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1,0,0.35369128,7224 -134897,COc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.25568417,12107 -134908,O=C(NCCc1ccccn1)c1cccnc1Oc1ccc(Cl)cc1,0,0.3567233,7125 -134957,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)no1,0,0.16268624,18888 -134958,CC(=O)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.21141493,15067 -134961,Cc1ccc(NC(=O)NC(=O)c2cnccc2C(F)(F)F)c(C)c1,0,0.20479864,15592 -135002,CNC(=O)Nc1cccc2cccnc12,0,0.3467851,7509 -135041,O=C(Nc1cnccc1C(F)(F)F)NC1CCCCC1,0,0.19481985,16397 -135049,Cc1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21,0,0.24979769,12482 -135109,COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3C)c2=O)cc1,1,0.2079528,15335 -135118,Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1,0,0.37229258,6573 -135135,O=c1cc(C(F)(F)F)[nH]c2ccccc12,0,0.29037264,10073 -135179,COc1ccc(S(=O)(=O)N(CCC(N)=O)Cc2ccco2)cc1OC,0,0.120019466,21699 -135180,NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17955841,17558 -135200,Cn1cnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.19223544,16573 -135220,Cn1nccc1NC(=O)COCC(=O)O,0,0.11173848,22127 -135223,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,0,0.29925835,9607 -135226,Cc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1,0,0.16753997,18499 -135263,CCCc1nc(SC)[nH]c(=O)c1C,0,0.16396612,18785 -135265,CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1,0,0.15315959,19559 -135287,CC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12016587,21692 -135292,O=C(O)CC(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl,0,0.14770961,19937 -135306,CCc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.30547848,9304 -135346,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.5738536,2054 -135354,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1,0,0.318332,8705 -135367,O=C(O)CC(Sc1n[nH]c(=S)s1)C(=O)O,0,0.11113148,22168 -135368,CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(C)cc1,0,0.51539564,2951 -135369,Cc1nnsc1C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.40001556,5694 -135382,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)c1C,0,0.2655176,11485 -135429,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1,0,0.1822818,17351 -135439,O=C(O)[C@@H]1Cc2ccccc2N1,0,0.2950063,9828 -135483,Cc1ccc(S(=O)(=O)Nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.424162,4996 -135487,C=CCn1c(=S)sc2c(=O)[nH]c(C)nc21,0,0.20343755,15696 -135504,CN(C)/C=N/S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.43588606,4696 -135525,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1c(F)cccc1Cl,0,0.4072833,5486 -135553,Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccs2)c1,0,0.6465944,1224 -135634,Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O,0,0.31034976,9078 -135703,Nc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.32342857,8485 -135729,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1,0,0.10731565,22343 -135736,N#Cc1cccc(C#N)c1Oc1ccc(N)cc1,0,0.4923597,3402 -135766,COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1,0,0.6257123,1430 -135777,COc1ccc(OC)c2c(=O)cc(C(=O)O)[nH]c12,0,0.19477516,16400 -135783,Cc1ccc2c(c1)nnc1nnc(SCC(=O)O)n12,0,0.08728256,23141 -135797,O=C(O)/C=C/C(=O)NCC1CCC(CNC(=O)/C=C/C(=O)O)CC1,0,0.23109882,13709 -135810,S=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,0,0.43528596,4708 -135843,COC(C[C@@H](O)[C@@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.21954837,14520 -135860,CS(=O)(=O)Nc1ccccc1NS(C)(=O)=O,0,0.15803805,19210 -135864,NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.29915196,9611 -135940,CC(C)C[C@H](CO)Nc1nc(N(C)c2cccc(Cl)c2)c2ncn(C(C)C)c2n1,0,0.6880949,864 -136001,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.087830685,23113 -136019,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1,0,0.18986447,16753 -136034,CCCCNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.13990214,20486 -136053,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.09592332,22846 -136058,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,0,0.11993858,21703 -136060,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.13209745,21008 -136085,COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2cc(OC)c(OC)c(OC)c2)cc1,0,0.4540726,4230 -136093,Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(C)CCC2=O)cc1,0,0.26425403,11569 -136095,COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc(OC)c1OC,0,0.32195598,8552 -136097,COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC,0,0.50793535,3094 -136109,COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC,0,0.48996806,3448 -136140,COc1cc(O)c(C(CC(=O)N2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.27267912,11057 -136149,O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccc(Br)cc1)c1ccccc1,0,0.45166978,4291 -136162,COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1,0,0.3025851,9449 -136165,Cc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.32109463,8588 -136169,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(-c2ccc(N(C)C)cc2)c1,0,0.33481827,8006 -136182,C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1Br)N(Cc1ccccc1)C2=O,0,0.45561388,4179 -136196,COc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.1705686,18251 -136215,COc1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.29634643,9762 -136223,COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.42286816,5039 -136225,COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1,0,0.27032933,11196 -136244,COc1ccc(C(CC(=O)N2CCOCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.18867616,16850 -136248,COc1ccc(-c2ccc(N(C)C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.41390306,5292 -136261,CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC,0,0.38802677,6054 -136310,COc1cc(O)c(C(CCN2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.3658603,6821 -136318,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1,0,0.44900036,4356 -136321,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.5201206,2860 -136327,CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1,0,0.29076156,10056 -136335,COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1OC,0,0.41646048,5233 -136354,CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)CC(C)C)CC1,0,0.18236926,17339 -136360,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1,0,0.18642564,17019 -136381,C=CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br,0,0.3143729,8894 -136410,O=S1(=O)c2ccccc2C(CCO)N1Cc1ccccc1,0,0.3035646,9406 -136411,Cc1ccccc1C(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.61616224,1529 -136421,COC(=O)/C=C/c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccco1,1,0.62242454,1465 -136424,COc1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4cccc(Cl)c4)oc23)cc1,0,0.53694344,2566 -136457,C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccc(F)cc21,0,0.11345752,22050 -136487,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.07246832,23515 -136498,Cc1ccc(Nc2nc(N)[nH]c(=O)c2N=O)cc1,0,0.3754862,6467 -136503,CCOC(=O)c1c[nH][nH]c1=O,0,0.18620239,17041 -136507,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0,0.26344848,11629 -136519,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.22716418,13983 -136526,O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O,0,0.16532621,18679 -136529,O=C(O)Cc1ccc(O)c(O)c1,0,0.29826772,9674 -136535,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C,0,0.13793373,20617 -136544,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.15278502,19576 -136556,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C,0,0.30441803,9354 -136566,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)cc1,0,0.17746185,17708 -136580,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0,0.17579585,17845 -136594,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.26485887,11515 -136596,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.26485887,11516 -136598,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.3045132,9348 -136602,Clc1ccc(Cl)cc1,0,0.3869993,6089 -136608,CC(=O)NO,0,0.28647506,10255 -136610,c1ccc2c(c1)sc1ccccc12,0,0.51452774,2969 -136612,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C,0,0.5180207,2906 -136629,CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)C32,0,0.19873033,16089 -136634,O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O,0,0.36231557,6930 -136641,Nc1ncnc2nc[nH]c12,0,0.31070313,9067 -136646,Cc1ccccc1OCC(O)CO,0,0.27292064,11031 -136671,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.209168,15246 -136699,NCC(=O)CCC(=O)O,0,0.15605839,19359 -136710,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0,0.2638024,11598 -136711,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0,0.2638024,11599 -136715,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0,0.6545081,1149 -136734,Cc1ncc([N+](=O)[O-])n1CC(C)O,0,0.28285882,10462 -136739,CCCc1cc(C(N)=S)ccn1,0,0.3337094,8050 -136745,CC1(C)OC2CO[C@]3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0,0.27507982,10899 -136756,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,0,0.29675955,9740 -136761,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,0,0.111664355,22135 -136785,CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0,0.5296908,2689 -136808,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.14101891,20407 -136817,C[C@@H](N)C(=O)O,0,0.2674498,11356 -136820,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0,0.21638228,14736 -136822,CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0,0.21774867,14633 -136847,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1,0.67211634,983 -136874,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0,0.2129393,14967 -136891,CCOC(=O)c1ccccc1C(=O)OCC,0,0.21673553,14710 -136901,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0,0.1312468,21058 -136903,Oc1c(Br)cc(Br)cc1Br,0,0.42856377,4882 -136921,CCC(C)(C)c1ccc(O)cc1,0,0.3597638,7018 -136922,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,0,0.3070145,9239 -136946,O=C(OCc1ccccc1)c1ccccc1,0,0.2262602,14051 -136948,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,0,0.390256,5993 -136956,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0,0.43295845,4780 -136971,C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13,0,0.17042568,18267 -137004,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.24213818,12973 -137006,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.24213818,12974 -137015,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.40857068,5449 -137023,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1,0,0.1887259,16844 -137045,CCCCCCCCCCCCCCCC(=O)OC(C)C,0,0.21289727,14971 -137050,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0,0.33341336,8063 -137051,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0,0.33341336,8064 -137060,N#CN,0,0.37775394,6379 -137083,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,0,0.1747037,17935 -137089,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0,0.45411927,4227 -137118,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0,0.22886296,13853 -137129,NC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.26551092,11487 -137152,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,0,0.30405423,9375 -137195,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0,0.26434016,11564 -137209,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.22541986,14116 -137222,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,1,0.89584345,86 -137232,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.3010165,9527 -137258,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O,0,0.43805346,4644 -137269,O=C/C=C/c1ccccc1,0,0.54941034,2398 -137285,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.5671729,2149 -137292,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0,0.5863295,1883 -137306,CC(C)(CO)[C@@H](O)C(=O)NCCCO,0,0.2410637,13033 -137307,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.42678154,4936 -137314,NS(=O)(=O)Cc1noc2ccccc12,0,0.18125275,17427 -137315,NS(=O)(=O)Cc1noc2ccccc12,0,0.18125275,17428 -137347,CC(=O)OC1CC2CCC1(C)C2(C)C,0,0.351491,7313 -137359,CCCCCCCCCCCCCCCCO,0,0.277857,10743 -137367,COC(=O)c1ccc(O)cc1,0,0.29004186,10080 -137368,COC(=O)c1ccc(O)cc1,0,0.29004186,10081 -137380,CC(C)(O)C(Cl)(Cl)Cl,0,0.42893517,4874 -137381,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.1620245,18933 -137395,OCC(O)C(O)C(O)C(O)CO,0,0.30715445,9230 -137404,NNc1nnc(NN)c2ccccc12,0,0.376642,6420 -137406,CN(C)C(=S)SC(=S)N(C)C,1,0.3809099,6275 -137417,OCC1OC(O)C(O)C(O)C1O,0,0.34226453,7698 -137425,CC(c1cc2ccccc2s1)N(O)C(N)=O,0,0.23610193,13362 -137446,CNC1(c2ccccc2Cl)CCCCC1=O,0,0.2201652,14479 -137464,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,0,0.41328016,5307 -137484,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0,0.42711893,4924 -137506,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.29539758,9807 -137527,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,0,0.21384886,14897 -137547,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.15097092,19703 -137553,O=C(/C=C/c1cccc(F)c1)NC1CC1,0,0.4996192,3250 -137558,CC(=O)Nc1ccc(CC(=O)O)cc1,0,0.16954781,18341 -137600,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.28182328,10516 -137611,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,0.2799829,10627 -137629,CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0.15640736,19334 -137637,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,0,0.7518208,513 -137638,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.92714614,46 -137639,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,0,0.8094416,286 -137646,CCOC(=O)NC(O)C(Cl)(Cl)Cl,0,0.30861533,9158 -137673,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0,0.30744943,9219 -137685,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,0,0.4672452,3891 -137690,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,0.55593735,2303 -137700,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0,0.53633624,2579 -137703,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0,0.5213408,2841 -137718,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,0,0.35963416,7023 -137721,O=C1NC(=O)C2C3C=CC(C3)C12,0,0.24073435,13050 -137722,CCCOC(=O)c1ccc(N)cc1,0,0.18624188,17034 -137750,N=C(N)n1cccn1,0,0.3183025,8709 -137753,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0,0.32862476,8275 -137763,CCOC(=O)c1cccnc1,0,0.17428055,17969 -137771,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0,0.13812013,20601 -137774,O=[Bi]O[Bi]=O,0,0.3243455,8445 -137805,NCc1ccccc1Sc1ccccc1CO,0,0.39123356,5960 -137807,CCCc1ccc(C(=O)O)cc1,0,0.15675405,19304 -137828,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,0,0.7932677,341 -137844,CC12CCC(C1)C(C)(C)C2=O,0,0.2619001,11711 -137847,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],0,0.16392274,18789 -137851,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,0,0.13998508,20476 -137865,CSCCC(NC(N)=O)C(=O)NCc1ccccc1Cl,0,0.14919968,19831 -137873,Cc1ccccc1-c1nnn(CC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.26622376,11441 -137877,O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.4127513,5325 -137929,CCCNC(=O)Nc1cc(C)on1,0,0.16038951,19051 -137982,CCOC(=O)C(C(=O)OCC)C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.28887635,10145 -138024,Cc1cc(C)n(-c2nncn2NC(=O)c2ccc(Cl)cc2O)n1,0,0.56975687,2109 -138051,Cc1ccc(-c2nn[nH]n2)cc1,0,0.14159091,20377 -138095,CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(C#N)cc2)s1,0,0.6877722,870 -138117,OC12CCCCC1C(c1ccccc1)NCC2,0,0.24729262,12644 -138130,Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)no1,0,0.27349204,11001 -138167,CC(C)Sc1nnc(Nc2ccccc2)s1,0,0.3073267,9224 -138201,COc1ccc(O)c(C(=O)c2cnc3onc(C)c3c2)c1,0,0.55714464,2286 -138245,CS(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1,0,0.167504,18503 -138266,Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1,0,0.23864406,13199 -138286,COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.3066163,9259 -138293,Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.16403364,18777 -138313,Cc1ccc2c(CSc3nncs3)cc(=O)oc2c1,0,0.2859658,10289 -138329,O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1,0,0.13497296,20816 -138344,CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N,0,0.22768942,13943 -138345,CCC(=O)N/C=C/n1cnc2cc(C(F)(F)F)ccc21,0,0.42455292,4985 -138365,CCOc1ccc2nc(SC(C)C(N)=O)[nH]c2c1,0,0.293061,9930 -138369,CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C,0,0.16855088,18421 -138370,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.16418861,18765 -138379,COCC(C)NS(=O)(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(N)=O)cc1,0,0.20653339,15459 -138403,NC(=O)N1CC(O)CC1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.17824158,17646 -138508,COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1,0,0.29789796,9687 -138514,FC(F)(F)c1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.33459163,8013 -138546,COC(=O)c1ccc(NCC(=O)c2ccccc2)cc1,0,0.18472858,17154 -138562,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl,0,0.21349421,14929 -138576,CCCCN(C(=O)NC(=O)Nc1cccc(C)c1C)S(C)(=O)=O,0,0.1258756,21375 -138584,CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O,0,0.16475736,18726 -138725,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,0,0.14474282,20158 -138754,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.14314176,20277 -138760,CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.48608094,3512 -138791,Cc1cc(C)n2cc(CSc3nnnn3-c3ccccc3C)nc2n1,0,0.19679771,16244 -138850,Nc1ccnn1Cc1cccnc1,0,0.17623922,17818 -138864,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)o2)c1,0,0.18798761,16903 -138877,O=C(c1ccc(Cl)cc1)c1nnc(-c2ccncc2)o1,0,0.33185008,8129 -138883,CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C,0,0.5023222,3201 -138895,Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1,0,0.2169006,14688 -138912,CC(C)CN(CC(C)C)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.5428387,2486 -138953,Cc1cnc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)s1,0,0.17058389,18248 -138971,O=C(COC(=O)CCOc1ccccc1)Nc1ccc(Cl)cn1,0,0.15805447,19207 -139022,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.14063023,20433 -139042,CN1CCCC(OC(=O)c2cc(Cl)ccc2Cl)C1,0,0.25191784,12345 -139078,CSc1ncccc1C(=O)OCC(=O)N1CCOCC1,0,0.074903965,23468 -139079,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.19831742,16123 -139112,Cc1ccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11351102,22049 -139140,c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1,0,0.16726673,18530 -139161,c1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.26966897,11229 -139187,COc1ccc(OC)c(NC(=O)CSc2nc(C)cs2)c1,0,0.22540443,14117 -139195,CN1CCC(n2nccc2N)CC1,0,0.20162073,15841 -139196,Cc1nnc(NC2=NCCC2)s1,0,0.21138638,15072 -139227,Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1,0,0.6978617,797 -139245,Cc1c(NC(=O)C(C)Sc2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.134485,20855 -139299,COc1ccc(C(CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1,0,0.21898794,14553 -139308,Nc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1,0,0.34792033,7463 -139351,COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O,0,0.19253828,16553 -139389,Cc1c(NC(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.20462555,15604 -139468,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC,0,0.3609507,6967 -139474,Cc1nc2scc(-c3ccccc3)c2c(=O)n1N,0,0.44359583,4499 -139485,Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3,0,0.3988015,5728 -139553,N#Cc1ccsc1NC(=O)c1cnccn1,0,0.3345053,8015 -139558,CCC(C)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.50444436,3153 -139582,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.1752032,17898 -139585,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.07406651,23485 -139632,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cn1,0,0.2100609,15178 -139657,Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.17508751,17910 -139694,CN(Cc1cccs1)S(=O)(=O)c1cccs1,0,0.30489329,9331 -139697,CCn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1cccs1,0,0.10558085,22414 -139699,CC(C)NC(=O)NC(=O)COc1ncnc2sccc12,0,0.11432893,22002 -139750,CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.09830882,22748 -139799,Cc1ccccc1Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.25904453,11894 -139818,CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.11849374,21783 -139838,CC(C)(C)OC(=O)NCCCC(CCCNC(=O)OC(C)(C)C)C(=O)O,0,0.16938749,18354 -139879,CC(OC(=O)C(NC(=O)c1ccco1)C(C)C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.07358983,23493 -139901,Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O,0,0.18603776,17061 -139925,O=C(Nc1nccs1)c1ccc(Br)o1,0,0.2149738,14823 -139978,CC(Sc1nnc2ccccn12)C(=O)Nc1ccc(Cl)cn1,0,0.2287467,13863 -139995,CCc1nc2ccccc2c(C(=O)OC2CCOC2=O)c1C,0,0.3995397,5708 -140023,CCc1n[nH]c2c1/C(=N/O)CCC2,0,0.3024673,9457 -140029,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC3CCCO3)c2)c1,0,0.39122057,5961 -140087,O=C(O)CC(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O,0,0.107086346,22349 -140214,COc1ccccc1N=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1CC1CCCO1,0,0.56323135,2192 -140238,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16626474,18605 -140272,CCOc1ccccc1C(=O)NC(C(=O)Nc1ccccc1N1CCOCC1)C(C)C,0,0.20381132,15668 -140297,Cc1cc2oc(=O)cc(CN3CCc4ccccc43)c2cc1Cl,0,0.5269524,2738 -140309,Cc1ccc(C)c(NC2=NCCCS2)c1,0,0.34635264,7537 -140312,COc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1,0,0.57827646,1985 -140342,O=C(COC(=O)C1CCC1)Nc1ccc(OC(F)F)cc1,0,0.11382535,22029 -140399,O=C(O)CSC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.116000466,21927 -140410,C=CCN=C1SC(C)C(=O)N1S(=O)(=O)c1ccccc1,0,0.23107967,13713 -140429,N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1,0,0.2681825,11310 -140451,CC1CCCC(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1C,0,0.07962245,23357 -140472,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2C)c1C,0,0.18271653,17309 -140523,O=C(Cc1cccs1)NCc1ccccc1,0,0.24093716,13040 -140570,Cc1c(Cl)cccc1-n1ccnc1SCC(=O)O,0,0.1896627,16769 -140574,O=C(CCCSc1nc2ccccc2s1)Nc1nccs1,0,0.31077805,9062 -140605,COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.19450648,16410 -140681,COCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc21,0,0.35897774,7045 -140714,NC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1,0,0.22887021,13852 -140717,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2cccnc2)cc1,0,0.33386478,8045 -140725,O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.11115183,22166 -140765,Cc1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c(C)o1,0,0.09441987,22898 -140772,CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1,0,0.5430533,2480 -140810,Cc1nnc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.23008665,13778 -140818,CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1,0,0.20344444,15695 -140828,COCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.15403569,19500 -140840,CC(C)N1CC(O)=C(c2ccccc2)C1=N,0,0.2769911,10790 -140853,O=C(CSc1ncccc1C(=O)O)NCc1ccc(F)cc1,0,0.08770603,23120 -140914,Cc1sc(-n2cccc2)c(C(=O)O)c1C,0,0.14484248,20143 -140917,Cn1c(N)c(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c(=O)n(C)c1=O,0,0.12377931,21496 -140932,O=C(COC(=O)c1ccccn1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.08388379,23243 -140952,Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(C)o1,0,0.17154999,18166 -140987,Cc1ccc(C)c(C(=O)CSc2n[nH]c(C(C)C)n2)c1,0,0.2811493,10559 -140998,COc1ncnc2sc(-c3ccccc3)cc12,0,0.5298395,2682 -141017,CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.1830938,17278 -141027,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.33557278,7976 -141044,Clc1c(CSc2nc3ccccc3o2)nc2ccccn12,0,0.53532344,2599 -141053,c1ccc(-c2nn3nnnc3c3ccccc23)cc1,0,0.3214329,8576 -141065,CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.13628416,20722 -141070,COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1,0,0.5076968,3096 -141073,Cc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O,0,0.18322402,17270 -141116,C=C(C)CN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.5541801,2333 -141122,CC(C)n1c(=O)[nH]c2ccccc21,0,0.27127972,11145 -141141,N#CCSc1ncnc2sc3c(c12)CCC3,0,0.51410645,2980 -141164,Cc1c(N=C/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,0,0.40304586,5596 -141242,Cc1ccc(C)c(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c1,0,0.17380844,18011 -141265,COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.09617526,22833 -141291,Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C,0,0.29911578,9614 -141307,Oc1oc(-c2ccco2)nc1C=Nc1ccccc1,0,0.5490704,2404 -141308,Cc1cnc(NC(=O)C(C)N2C(=O)C3CC=CCC3C2=O)s1,0,0.16865672,18411 -141321,COc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1,0,0.17188467,18147 -141372,COc1ccc(C(=O)OCC(=O)c2cc(OC)ccc2OC)c(OC)c1,0,0.2700628,11211 -141392,Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.38559818,6140 -141409,CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1,0,0.2890786,10133 -141430,CC(NC(=O)c1cncc(Br)c1)c1ccc(S(N)(=O)=O)cc1,0,0.3326738,8092 -141440,Fc1ccc(NCc2cn3ccccc3n2)cc1,0,0.18496862,17140 -141467,Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12,1,0.7569324,479 -141472,COC(=O)c1sc(=S)sc1C(=O)OC,0,0.21319887,14947 -141475,COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1,0,0.18067278,17475 -141494,Cc1ccc(NC(=O)CSCC(=O)O)c(C)c1,0,0.030702723,23794 -141519,O=C(Nc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14946568,19809 -141527,COc1cc(OC)cc(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.2274075,13964 -141542,CCCC1(c2ccccc2)NC(=O)N(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)C1=O,0,0.25096783,12411 -141554,C/C(N)=C(/C#N)C(=O)COc1ncnc2ccccc12,0,0.25722593,12005 -141582,O/N=C(\Cc1cscn1)c1ccc(O)cc1O,0,0.4515767,4293 -141634,COC(=O)c1ccc(C2NC(=O)NC(C)=C2C(=O)N(C)C)cc1,0,0.26354647,11617 -141641,COC(=O)c1ccc(CSc2nncn2C)cc1,0,0.117181234,21861 -141644,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O,0,0.28738415,10212 -141651,CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3,0,0.57809174,1987 -141675,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C,0,0.2845963,10364 -141722,O=C(O)CSc1nnc(-c2ccccc2)o1,0,0.07358517,23494 -141738,CCN(CC)P(=O)(C(NC(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(CC)CC,0,0.16537476,18675 -141766,Cc1ccc(-c2nc(C#N)c(NCCc3ccccn3)o2)cc1,0,0.37222567,6578 -141768,Cc1nn(CCC#N)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.40459278,5552 -141772,CC1CN(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)CC(C)O1,1,0.090818726,23025 -141838,COc1ccccc1C(=O)N1CCc2ccccc21,0,0.3467832,7510 -141868,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1,0,0.2560231,12094 -141891,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12,0,0.23570694,13388 -141892,COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1,1,0.9673303,10 -141928,CC(C)(C)NC(=O)COC(=O)c1ccc(O)cc1,0,0.11550827,21954 -141955,COC(=O)c1cccc(NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)c1,0,0.20668279,15447 -141961,CCCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C,0,0.1690885,18381 -141971,CC(Sc1nnnn1C)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.2692208,11253 -142044,CCOc1ccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)cc1OCC,0,0.20421527,15635 -142095,COc1ccccc1OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C,0,0.10627264,22385 -142104,CCn1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O,0,0.33673292,7927 -142107,Cc1cccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1C,0,0.23375145,13519 -142112,COc1cc(C(=O)CSc2nncn2C)cc(OC)c1OC,0,0.2017608,15826 -142115,COc1ccc2c(C)cc(SCC(=O)N3CCOCC3)nc2c1,0,0.18132915,17420 -142118,Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)c(C)c1,0,0.24351357,12883 -142122,N#CCCn1ccc(NC(=O)c2ccc(Cl)cc2)n1,0,0.36076602,6976 -142130,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)Cc2cccs2)cc1,0,0.13428731,20867 -142173,Cc1ccccc1-n1c(SC(C)C(N)=O)nnc1-c1cccnc1,0,0.21990143,14495 -142176,CC(C)CCNC(=O)NC(=O)COc1ccccc1C#N,0,0.13560078,20772 -142196,Cc1cnc(C(=O)OCC(=O)NC2CCCC(C)C2C)cn1,0,0.11745792,21842 -142198,CCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C,0,0.16320634,18839 -142212,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccncc1,0,0.1703312,18275 -142235,CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(C)c1=O,0,0.35896134,7046 -142241,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.41140032,5371 -142258,COc1cccc(C(=O)NC2=NCCS2)c1,0,0.2732153,11014 -142287,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccccc1F,0,0.20281693,15741 -142297,O=c1[nH]c(C(F)(F)F)nc2ccccc12,0,0.3082193,9177 -142304,O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.094063945,22909 -142316,COC(=O)CCSCc1cn2cc(Cl)ccc2n1,0,0.11423282,22008 -142360,O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1,0,0.42845014,4885 -142391,COC(=O)c1cc(=O)n2c(-c3ccccc3)csc2n1,0,0.2938695,9887 -142443,CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(OC)c2)C1=O,0,0.15001203,19766 -142466,CC1=C(C)C(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.20592226,15511 -142480,CC(C)=CC(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.19909014,16060 -142483,N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1,0,0.67184377,984 -142487,CN1CC(=O)N(CCOc2ccccc2)C1=O,0,0.15360996,19531 -142514,Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1,0,0.50501305,3143 -142521,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C,0,0.4727115,3773 -142534,O=C(CNC(=O)c1cnccn1)Nc1ccc(F)c(F)c1F,0,0.08641908,23164 -142584,CCCc1cc(=O)[nH]c(SCC(=O)N(Cc2ccccc2)C(C)C)n1,0,0.055639356,23711 -142585,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1,0,0.2175128,14650 -142609,CC(C)(C)NC(=O)NC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.17514935,17905 -142615,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1F,0,0.17729469,17729 -142641,COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1,0,0.43985868,4592 -142646,Cc1ccc(-c2csc(N)n2)s1,0,0.38817567,6047 -142656,COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.64344394,1247 -142657,CC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccccc1,0,0.42785472,4903 -142685,Cc1cc(C(=O)OCC(=O)N2CCC(C)CC2)c(C)o1,0,0.15093347,19708 -142697,C/C(N)=C(/C#N)C(=O)CSc1nnc(Cc2ccccc2F)n1N,0,0.2285764,13878 -142704,CCOC(=O)C1CCCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)C1,0,0.21696691,14683 -142740,COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1,0,0.21885578,14557 -142748,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.20694385,15421 -142809,CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.101495445,22601 -142812,CC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1,0,0.21959396,14516 -142873,CC(C)(C)NC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1,0,0.106373906,22383 -142882,CCOCCCn1c(SCC(=O)NC(C)(C)C)nc2ccccc2c1=O,0,0.1704691,18261 -142897,C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2s1,0,0.35219875,7282 -142918,Cc1cc2occ(CC(=O)O)c2cc1C,0,0.23106663,13714 -142981,O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.37526107,6477 -142996,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)n1,0,0.3312697,8164 -143025,Cc1cnc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cn1,0,0.19203869,16593 -143032,N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1,0,0.4752361,3724 -143046,COc1ccccc1CN(C)C(=O)C1COc2ccccc2O1,0,0.1488994,19853 -143054,CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C,0,0.15981643,19093 -143059,Nn1c(SCC(=O)NC2CCCCC2)nnc1C1CC1,0,0.11183577,22122 -143067,O=C(COc1ccc(F)cc1Br)N1CCc2ccccc21,0,0.17708454,17745 -143091,CCNC(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.13703193,20671 -143133,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccncc2)ccc1Cl,0,0.27858827,10710 -143135,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccccc1F,0,0.184454,17176 -143146,CCOC(=O)c1cc(NC(=O)OC)c(C)nc1C,0,0.24489003,12795 -143162,Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1,0,0.060128246,23682 -143170,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1,0,0.092834346,22945 -143173,N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.14826435,19888 -143197,CC1CCCC(NC(=O)c2n[nH]c(=O)c3ccccc23)C1C,0,0.21631153,14743 -143232,CCCCN(CC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.25218147,12316 -143243,O=C(CSc1ncnc2ccccc12)NCCCO,0,0.11660678,21890 -143245,CCCCOC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.22051801,14453 -143253,CCOc1ccc2nc(C)cc(C(=O)O)c2c1,0,0.16436046,18755 -143258,CCOC(=O)c1cc2n(c1C)-c1ccccc1C2=O,0,0.39090475,5969 -143266,CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.216709,14714 -143267,Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1,0,0.20933597,15228 -143315,CCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.45000538,4331 -143352,COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)c(OC)c1,0,0.36234924,6926 -143363,CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1,0,0.14858568,19867 -143409,CC(=O)Nc1ccc(NC(=O)c2cccc(C(=O)OC(C)C)n2)cc1,0,0.15764621,19239 -143413,CC1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,0,0.108526185,22287 -143445,Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCCCC3C)n2)cc1,0,0.12317153,21520 -143447,COc1cc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC,0,0.60672134,1634 -143448,COC(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc(C(=O)OC)c1,0,0.12469021,21444 -143472,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.4051154,5538 -143516,CN(C)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.19345616,16482 -143520,CCCS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1,0,0.15764521,19240 -143530,Cc1ccc(N=c2oc3cc(O)ccc3cc2C(N)=O)cc1,1,0.7555054,491 -143543,CCOC(=O)CN1C(=O)C(CC)Oc2ccccc21,0,0.15072453,19722 -143554,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1F,0,0.10042555,22650 -143568,N#C/C=C\Oc1ccc(Cl)cc1N,0,0.51532114,2954 -143570,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.15076104,19716 -143600,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCO)C1=O,0,0.5460715,2440 -143611,Cc1nc2sc(C(c3ccccc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.3198336,8644 -143636,CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.12510289,21421 -143684,CCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1CCOC,0,0.16697805,18550 -143701,CC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.21317802,14952 -143727,COc1cc(C)c(C(N)=O)c(OC)n1,0,0.23277365,13587 -143761,O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1ccccc1,0,0.38205636,6239 -143790,CN(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.18070431,17471 -143791,CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NC(C)c3ccccc3)C(C)C)ccc21,0,0.17442413,17961 -143808,CCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1,0,0.33733022,7903 -143816,CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.29744062,9705 -143818,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(C)cc3)C(C)C)ccc21,0,0.15585071,19377 -143829,C#CCn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.391266,5959 -143842,Cc1cc(=O)c2ccccc2s1,0,0.34769684,7471 -143899,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1,0,0.19442752,16418 -143901,Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.13724251,20657 -143917,CCP(=O)(CC)CCc1ccccc1O,0,0.2026472,15762 -143967,COc1ccccc1C(=O)N1CCN=C1SCc1cccnc1,0,0.13035098,21118 -143969,COc1ccccc1-c1cc(C(=O)NCc2ccc(F)cc2)no1,0,0.3936442,5884 -143977,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)N1CCCC1,0,0.16687001,18562 -143982,CCc1nc(SCC(=O)Nc2cc(C)on2)n[nH]1,0,0.20050041,15944 -143999,O=C(c1ccccc1)c1ccncc1,0,0.30426887,9363 -144006,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)no1,0,0.34286696,7670 -144014,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1,0,0.23197325,13637 -144054,CC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1,0,0.26014966,11819 -144058,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1,0,0.25972736,11853 -144126,O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1,0,0.11452413,21992 -144138,CSc1cccc(NC(=O)c2nnn(Cc3ccccc3)c2N)c1,0,0.34813163,7454 -144152,CCOC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2OC)nn1,0,0.2116502,15051 -144179,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)o1,0,0.24116239,13030 -144189,CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.26213723,11701 -144216,CCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC,0,0.1338894,20891 -144237,COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1OC,0,0.10306311,22522 -144258,Cc1ccsc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.14719722,19965 -144267,COc1ccccc1N1CCN(C(CNC(=O)Oc2ccccc2)c2cccnc2)CC1,0,0.27998558,10626 -144283,COc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC,0,0.2926747,9954 -144300,Cn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.12446623,21456 -144301,O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2,0,0.1564317,19331 -144307,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1,0,0.10231601,22557 -144312,COc1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1,0,0.18820669,16888 -144344,COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.36235747,6925 -144349,COc1ccc(NC(=O)Cn2cccc2)cc1Cl,0,0.091870435,22982 -144350,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.27160543,11121 -144378,COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.12244444,21555 -144380,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1,0,0.43701023,4664 -144397,Cc1ccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)cc1,0,0.07905592,23375 -144404,Cc1nc(CSc2nnc(C)s2)cs1,0,0.2954987,9802 -144407,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1,0,0.20547153,15543 -144411,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.15684563,19298 -144419,CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.2839502,10400 -144425,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cccc(Cl)c1,0,0.3170073,8785 -144443,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13875549,20560 -144471,CC(=O)NCCn1ccc2ccccc21,0,0.22758603,13948 -144504,CCCCCc1ccc(CC(=O)O)cc1,0,0.27161106,11120 -144505,COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cccc(C)c2)c1,1,0.73207384,597 -144522,CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1,0,0.092205204,22964 -144592,COC(=O)CNc1nc(-c2ccccc2F)nc2ccccc12,0,0.32103404,8590 -144599,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c(OC)c1,0,0.10062848,22641 -144615,CCOC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.17871702,17616 -144631,COc1ccccc1-c1ccc(C(=O)O)o1,0,0.2059852,15503 -144641,COC(=O)NCc1cccc(CNC(=O)OC)c1,0,0.19195624,16597 -144645,CCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.16050404,19047 -144668,Cc1ccc(Cl)cc1N1CCN(CCN)CC1,0,0.2594881,11868 -144671,COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c(OC)c1,0,0.15986195,19088 -144701,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc1,0,0.36883572,6710 -144725,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1,0,0.44666475,4429 -144726,CCN(CC)CCNC(=O)CS(=O)Cc1nc(-c2ccccc2Cl)oc1C,0,0.19576004,16322 -144736,O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.4125657,5333 -144754,COc1cc(OC)cc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)c1,0,0.3304932,8202 -144762,CCC(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.10238912,22552 -144773,CCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl,0,0.38970792,6009 -144776,CCOC(=O)c1c(C)c(C(=O)NCCCOC)c(C)n1C,0,0.16319844,18840 -144808,CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C,0,0.36392167,6887 -144811,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.116902746,21871 -144822,COC(=O)C(O)(NC(=O)OCc1ccccc1)C(F)(F)F,0,0.15555248,19395 -144827,COC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,0,0.38398498,6183 -144854,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.16339634,18823 -144867,CCOCCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.34370938,7635 -144878,COc1ccc2nc(NC(=O)CCn3cccc3)sc2c1,0,0.34894958,7417 -144901,O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2)CC1,0,0.32507426,8422 -144916,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O,0,0.24652712,12695 -144917,Cc1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1,0,0.3509021,7340 -144945,O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.13666955,20696 -144946,CCOC(=O)CC(=O)Nc1cc(Cl)ccc1O,0,0.19093518,16673 -144954,CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC,0,0.17403285,17994 -144968,Cc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.28669629,10250 -144985,CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OCC,0,0.5301391,2679 -144992,COC(=O)Nc1ccc(S(=O)(=O)N(C)CC(F)(F)C(F)F)cc1,0,0.33784926,7881 -145008,Cc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.29778093,9691 -145034,O=C(c1ccc(Br)o1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.17418598,17979 -145035,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2Cl)n1,0,0.15709306,19281 -145087,CCCCC(=O)N(c1ccc(OC)cc1)C1C=CS(=O)(=O)C1,0,0.219414,14524 -145102,Oc1ccccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1,0,0.42226115,5060 -145117,CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(Cl)c3)nc2N1,0,0.43687868,4670 -145142,COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1CCc1ccccc1,0,0.18656625,17009 -145172,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.15812016,19204 -145207,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1,0,0.44971937,4339 -145224,CC(=O)Nc1ccc2c(c1)CCC2=O,0,0.29617834,9771 -145226,CC(C)OCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.27270585,11054 -145256,Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.14467852,20164 -145267,O=C1C2CCCN2C(c2ccccc2F)N1c1ccc(Cl)cc1,0,0.24602108,12731 -145288,COCCn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21,0,0.10075145,22633 -145302,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.09683222,22808 -145314,CCOc1ccc(CCNS(=O)(=O)c2c(C)n[nH]c2C)cc1OCC,0,0.28022668,10613 -145321,CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC,0,0.31103697,9051 -145346,CCCCNS(=O)(=O)c1ccc(OC)c2ncccc12,0,0.36770856,6755 -145348,Fc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1,0,0.32185918,8558 -145359,CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1,0,0.20626277,15477 -145360,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.17164452,18161 -145363,COc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.65871525,1108 -145369,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1,1,0.4982536,3279 -145377,O=C(CN1CCN(C(=O)c2c(F)cccc2F)CC1)Nc1ccccc1F,0,0.1373862,20648 -145390,CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.15546913,19401 -145411,Cc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1,0,0.14774384,19931 -145439,CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C,0,0.3705979,6638 -145442,CCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCC,0,0.2091339,15250 -145452,CC(=O)c1c(N=CN(C)C)nc(C)nc1-c1ccccc1,0,0.6532416,1157 -145457,COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl,0,0.36500043,6846 -145462,CC1(C)CC(=O)C=C(Nc2ccccc2O)C1,0,0.28026333,10609 -145480,COc1ccccc1-c1nnc(SCC(=O)N2CCC(C)CC2)o1,0,0.09204446,22972 -145483,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.45583096,4175 -145496,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(OCC)cc1,0,0.3365575,7937 -145506,COc1cc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1OC,0,0.5022113,3204 -145522,COc1ccc(C2=NOC(C(=O)NCc3ccccc3)C2)cc1,1,0.35419306,7212 -145578,Cc1cc2c(cc(C(=O)O)n2C)s1,0,0.10733678,22340 -145591,CCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1,0,0.40965044,5419 -145597,COc1cc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC,0,0.22493218,14155 -145598,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1,0,0.124433815,21460 -145637,COc1ccccc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.20764446,15362 -145664,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)o1,0,0.31514758,8867 -145691,O=c1c2oc3ccccc3c2ncn1Cc1ccccc1F,0,0.3781404,6364 -145697,O=C(NCc1cccs1)c1cc(-c2cccc(Cl)c2)on1,0,0.2382964,13220 -145702,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(C)ccc1C,0,0.087317,23138 -145708,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cc(OC)ccc1OC,0,0.30446255,9352 -145720,COc1ccc(S(=O)(=O)CCC(=O)O)cc1,0,0.3686267,6719 -145743,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.1336381,20901 -145748,CCC1CCCCN1CCCNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.12326106,21518 -145749,COCCNC(=O)c1csc2c1CCCC2,0,0.20682898,15434 -145751,COc1ccc(C2C(C(=O)N3CCC(C)CC3)c3ccccc3C(=O)N2C)cc1,0,0.27982864,10638 -145781,CCc1ccccc1-n1cnc2cc(C(=O)O)ccc21,0,0.21864729,14569 -145802,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NC1CCCCC1,0,0.12941077,21168 -145821,COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.37243003,6565 -145827,Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1,0,0.4538512,4236 -145829,COC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1F,0,0.12881857,21209 -145832,Nc1nonc1-c1nc2ccccc2n1CCC(=O)O,0,0.34916824,7411 -145845,Cc1ncn(C23CC4CC(CC(O)(C4)C2)C3)n1,0,0.31353325,8941 -145872,Cn1cc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21,0,0.35519055,7182 -145904,COc1cccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(C3CCCCC3)C2=O)c1,0,0.14650425,20027 -145912,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccnc2)CC1,0,0.13566841,20766 -145922,COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)cc1,0,0.27199027,11097 -145924,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1,0,0.073363505,23498 -145941,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.13491803,20820 -145950,CC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.36051273,6992 -145956,CCN(CC)c1ccc(C=N/C(C#N)=C(\N)C#N)cc1,0,0.64266855,1256 -145979,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.22993757,13788 -145991,Cc1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3nonc23)cc1,0,0.19960485,16020 -145994,CCOc1ccc2[nH]c(O)c(NC(C)=O)c2c1,0,0.3187727,8688 -145995,COc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1,0,0.2161625,14755 -145997,CS(=O)(=O)N1CCCC(C(=O)N2CCOCC2)C1,0,0.14223506,20340 -146005,COC(=O)C1=C(NC(=O)c2ccc(C)cc2)CCS1,0,0.19020471,16729 -146008,O=c1c2ccccc2nc2n1CCCCC2,0,0.2131122,14956 -146016,O=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1ccc(F)cc1,0,0.22485337,14166 -146055,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1,0,0.21593001,14766 -146069,CCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1,0,0.37769303,6383 -146085,CCCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.33949816,7828 -146087,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCC(C)C2)cc1,0,0.123288475,21516 -146089,COCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.13978837,20493 -146095,O=C(CSCCc1ccccn1)Nc1ccccn1,0,0.101066634,22623 -146106,CCOC(=O)COc1nc(OC)nc(N2CCOCC2)n1,0,0.17318967,18057 -146133,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1,0,0.50581557,3129 -146156,Cc1sc(NC(=O)c2cccs2)nc1-c1ccccc1,0,0.510165,3064 -146158,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,0,0.18430509,17189 -146171,CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N,0,0.7599206,456 -146180,CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)C1,0,0.28345916,10429 -146206,O=C(O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.09783602,22764 -146207,Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1,0,0.4435718,4501 -146209,COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)cc1OC,0,0.30123994,9514 -146223,COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C,0,0.16031352,19055 -146254,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2,0,0.17268105,18087 -146256,C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.3467207,7517 -146265,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)N2CCOCC2)cc1,0,0.44295886,4522 -146289,CCOC(=O)C1CCCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)C1,0,0.17070726,18239 -146294,Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,0,0.3399568,7802 -146307,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1,0,0.15673423,19307 -146352,CC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1,0,0.40462908,5550 -146409,Cc1cccc(C)c1NC1=NC2(CCCCC2)N=C(N)N1,0,0.59239966,1805 -146423,O=C(NO)c1ccc(OC(F)F)cc1,0,0.25582,12102 -146453,CCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C(=O)OCC)C3)ccc2c1=O,0,0.2108063,15129 -146470,CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1,0,0.24807882,12591 -146517,O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2C(=O)O)n1,0,0.13716717,20662 -146524,O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCC2(CC1)OCCO2,0,0.46032563,4064 -146554,CC(C)OCCCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O,0,0.09929254,22701 -146616,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1,0,0.27219102,11087 -146620,COc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(OC)c1,0,0.0891057,23069 -146622,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1C,0,0.42443565,4992 -146643,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1OC,0,0.48378184,3555 -146650,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21,0,0.19340883,16489 -146691,CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2ccc(CC)cc2)CC1,0,0.20416695,15641 -146710,Cc1ccc(-n2ncc3c(=O)[nH]cnc32)c(C)c1,0,0.34042874,7780 -146713,COC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.26792374,11329 -146718,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1=O,0,0.14510123,20124 -146734,O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCCCC2)CC1,0,0.23323569,13564 -146742,O=c1sc(Nc2ccccc2)nc2ccsc12,0,0.5590572,2258 -146777,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.21504055,14814 -146805,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.12101545,21629 -146848,CCOC(=O)Cc1csc(NC(=O)C2CCCCC2C(=O)O)n1,0,0.11982449,21709 -146866,COc1ccc(Cl)cc1-n1c(N)c(C(N)=O)sc1=S,0,0.5023381,3200 -146928,CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.15825824,19194 -146948,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2,0,0.13848658,20581 -146988,COc1ccc(CCNC(=O)c2nonc2N)cc1OC,0,0.23499732,13442 -147000,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1,0,0.19184843,16607 -147046,CCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.34484702,7600 -147066,COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.4241516,4997 -147087,CC(NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1,0,0.17654558,17789 -147111,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1Cc1ccccc1,0,0.11145643,22151 -147130,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl,0,0.5354449,2596 -147152,O=c1[nH]ncc2c3ccccc3n(Cc3ccccc3F)c12,0,0.5384966,2544 -147170,CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(Br)c(O)c(OC)c1)N(C)C2=O,0,0.4665518,3904 -147189,Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1,0,0.26494923,11507 -147193,CCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.1471274,19973 -147223,CCOC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.23438556,13484 -147266,CSc1cc(C)nc(NC(C)=O)n1,0,0.2314792,13682 -147276,CCc1cc2c(cc(C(=O)O)n2C)s1,0,0.117547475,21839 -147286,COc1ccc(-n2nc(C(=O)N3CCCCC3)c3ccccc3c2=O)cc1,0,0.43391436,4746 -147287,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN3CCOCC3)c2c1C,0,0.29521254,9819 -147288,COc1ccc2[nH]c3ccccc3c2c1,0,0.59976745,1708 -147320,CCOC(=O)C1CCN(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)CC1,0,0.24638219,12707 -147330,S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12,0,0.58775884,1858 -147344,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.36587858,6818 -147345,O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.24391581,12857 -147357,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1,0,0.48252732,3572 -147358,C#CCn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.07316388,23501 -147382,Cn1c(=O)c2nc(-c3ccccc3)oc2c2ccccc21,0,0.46613887,3915 -147409,COc1ccccc1Nc1nc(C)cs1,0,0.26650545,11420 -147411,CCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.1370832,20667 -147435,Cc1nc(C)c(C(=O)NCc2ccccc2Cl)o1,0,0.103772104,22486 -147469,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,0,0.19388062,16455 -147475,Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.47941878,3641 -147480,CCCCOc1ccccc1NC(=O)CSc1nnnn1C(C)(C)C,0,0.17954727,17560 -147487,COCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1,0,0.18174984,17393 -147501,Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1,0,0.18876718,16840 -147514,COCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.09133622,23008 -147521,O=S1(=O)N=CN(Cc2cccc(F)c2)c2ccccc21,0,0.20668149,15448 -147527,CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1,0,0.16114372,19001 -147534,COc1ccccc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SCC2,0,0.2505968,12427 -147566,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1,0,0.19440886,16419 -147597,CCC(C(=O)OC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.2548503,12158 -147630,CC1(C)CC(=O)c2cc(C(=O)NC3CCSC3=O)c(=O)n(-c3ccccc3)c2C1,0,0.17046016,18263 -147644,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.1891584,16806 -147649,COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1,0,0.13126902,21056 -147666,Cc1csc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)cn12,0,0.15426016,19482 -147673,COCON1C(=O)CN(C(C)=O)C1c1ccc(Cl)cc1Cl,0,0.13036577,21116 -147676,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2cccs2)on1,0,0.35589394,7153 -147690,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.091826335,22988 -147702,O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.33060607,8196 -147710,O=C(NCC(c1cccnc1)N1CCOCC1)Nc1ccccc1,0,0.17682084,17768 -147729,COc1ccc(N=C2SCC(=O)N2c2ccc(OC)cc2)cc1,0,0.5285005,2709 -147772,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1,0,0.11672345,21882 -147803,COCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCOC)cc2)cc1,0,0.28510234,10339 -147828,COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2)cc1OC,0,0.12810415,21253 -147835,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.119340666,21737 -147851,CC(C)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.30565876,9298 -147861,COC(=O)N1CC(=O)N(OC)C1c1ccc(Cl)cc1Cl,0,0.15696763,19289 -147864,COCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14279677,20301 -147883,COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1,0,0.1494132,19813 -147889,CCOC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.15551127,19397 -147895,Nc1nonc1-c1noc(COc2ccccc2Cl)n1,0,0.24706699,12656 -147903,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC,0,0.15549059,19398 -147966,CC1=C(C#N)C(Nc2cccc(C)n2)(C(F)(F)F)C(=O)N1,0,0.4032967,5585 -147980,COc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1,0,0.1433092,20268 -148004,CC(=O)NCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.12029749,21677 -148050,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CC2)CC1,0,0.18506855,17134 -148058,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3)n2)cc1,0,0.16744035,18511 -148084,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(N)=O)cc1,0,0.15562227,19393 -148085,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1,0,0.40086445,5673 -148089,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1,0,0.26461455,11541 -148203,Cc1ccc(C)c(NS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.514733,2966 -148219,CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O,0,0.157096,19280 -148229,CCOc1ccc(N(CC)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.36774904,6751 -148232,CCOC(=O)C(CC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.25025716,12450 -148236,CC1(C)CC(=O)C(C=Nc2ccccc2C(=O)O)=C(O)C1,0,0.067830525,23593 -148255,CNC(=O)c1ccc(Oc2ccc(C(=O)NC)cc2)cc1,0,0.24368317,12872 -148260,O=C(CCc1nc2ccccc2[nH]1)Nc1ccccc1,0,0.34911698,7413 -148261,O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1,0,0.5352728,2600 -148317,CCCCCn1c(CNC(C)=O)nc2ccccc21,0,0.23871246,13194 -148318,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2,0,0.09606757,22838 -148343,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC)ccc2OCC)CC1,0,0.16401352,18778 -148344,Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1,0,0.39384586,5876 -148365,COc1cccc(-c2cc(C(=O)Nc3cc(C)on3)no2)c1,0,0.3743924,6497 -148370,NC(=O)Cn1c(=O)oc2ccccc21,0,0.09217018,22966 -148382,CCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.13184872,21027 -148430,COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)on3)no2)c1,0,0.46838403,3861 -148449,CCCCCCNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.1554308,19404 -148450,CCCCN(CC)CCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.17033862,18274 -148485,COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1,0,0.21617164,14754 -148492,Cc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2)c1,0,0.13709733,20664 -148508,COc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC,0,0.5574368,2282 -148525,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.23789549,13248 -148550,COc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)c(OC)c1,0,0.20170133,15832 -148596,CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1,0,0.3331559,8071 -148609,CC1C=CCC2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)C12,0,0.086614095,23160 -148616,CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.10276349,22535 -148623,CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.1660235,18624 -148677,CCOc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OCC,0,0.41651538,5231 -148688,CCCCCC(=O)Nc1ccc(Cl)cn1,0,0.360103,7007 -148691,CCCCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,0,0.1634843,18813 -148699,N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccccc1,0,0.2589169,11901 -148705,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)o1,0,0.43689102,4669 -148728,Cc1ncoc1C(=O)Nc1nccs1,0,0.25293583,12270 -148750,CCCn1nnc2sc3c(c2c1=O)CCC(C)C3,0,0.37399784,6511 -148762,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)ccc1Br,0,0.20890665,15269 -148772,Cc1ccccc1CN1CCNC1=O,0,0.20150901,15851 -148782,CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1,0,0.5163028,2934 -148784,CCOC(=O)N1CCN(C(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.21868473,14564 -148785,C=CCn1c(C(C)NC(=O)C(C)(C)C)nc2ccccc21,0,0.209895,15182 -148789,N#CCCn1nnc2ccccc21,0,0.2183725,14588 -148790,COC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.17434452,17967 -148795,COc1ccc(OC)c(C2=NOC(C(=O)NCC3CCCO3)C2)c1,0,0.32873967,8269 -148831,CCOC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.108316675,22294 -148864,Cc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br,0,0.6126316,1569 -148887,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC(C)O1,0,0.20842923,15298 -148888,O=P(O)(O)Cc1ccccc1OP(=O)(c1ccccc1)c1ccccc1,0,0.2982914,9672 -148894,CCOC(=O)N1CCN(c2ccc(C(=O)c3cccc(F)c3)cc2)CC1,0,0.25199187,12332 -148908,COc1ccccc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.17274615,18083 -148915,COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,0,0.16797078,18468 -148939,CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.17327188,18053 -148942,CN(C(=O)c1ccncc1)C1CC(C)(C)N(O)C(C)(C)C1,0,0.19885677,16078 -148947,COc1cccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1,0,0.7188873,664 -148951,COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)c1,0,0.45927462,4097 -148965,CCCNC(=O)c1c(C)cc(=O)oc1C,0,0.21352209,14925 -148984,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(N(C)C)cc2)n2ncnc2N1,0,0.4291542,4867 -149018,CCOC(=O)Nc1cccc(Cl)c1C,0,0.29876685,9640 -149025,CCCN1Cc2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2C1=O,0,0.3866633,6102 -149049,Cc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12,0,0.16779035,18481 -149072,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,0,0.4486639,4367 -149084,Cc1cc(C(F)(F)F)nc(NCc2ccc(F)cc2)n1,0,0.41883698,5172 -149093,O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC2(CC1)OCCO2,0,0.34019166,7792 -149120,Clc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,0,0.58491975,1892 -149124,CCOC(=O)CCn1c2nc(C)cc(C)c2c(=O)n1-c1ccccc1,0,0.21523131,14803 -149126,Cc1cc(=O)c2c(O)c(O)ccc2o1,0,0.50478446,3146 -149144,COCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21,1,0.95608,19 -149158,Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)cc1,0,0.21092613,15122 -149203,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccccn1,0,0.16495536,18708 -149204,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1,0,0.62909013,1397 -149206,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12,0,0.37727597,6404 -149211,CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.40225214,5627 -149216,COc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.12625015,21358 -149218,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.16341737,18820 -149226,CC(O)COc1ccc(/C(=N/O)c2ccccc2)cc1,0,0.28160915,10524 -149228,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.18264173,17312 -149263,CCOC(=O)C(CC)n1cnc2c(oc3ccccc32)c1=O,0,0.18516256,17127 -149282,COc1cccc(CNC(=O)Cn2cccc2)c1,0,0.13507839,20812 -149285,COc1cc(OC)c(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.34957957,7396 -149288,CC(=O)OC1CCC(OC(C)=O)c2c1n([O-])c(C)c(C)[n+]2=O,0,0.25192007,12344 -149293,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)c2ccccc2)C1,0,0.18378691,17229 -149306,CC(=O)c1c(C)[nH]c(C(=O)NCCc2cccc(C)c2)c1C,0,0.4596776,4086 -149333,CC(C)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.36745563,6766 -149343,CC(C)(C#N)NC(=O)c1ccco1,0,0.28160793,10525 -149344,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],0,0.19851735,16103 -149372,CCC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.19633031,16277 -149373,O=C(NCc1ccco1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1153278,21959 -149380,COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1,0,0.25471058,12162 -149385,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.083578065,23250 -149408,COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.1369152,20678 -149413,CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC,0,0.43674615,4676 -149437,COc1cccc(C2=NOC(C(=O)NC(C)(C)C)C2)c1,0,0.31408983,8911 -149447,NC(=O)CCCCC(=O)OCCCc1cccs1,0,0.11306011,22063 -149451,COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)on2)cc1,0,0.44874293,4364 -149464,NC(=O)CC12CC3CC(C1)CC(CC(N)=O)(C3)C2,0,0.12086091,21640 -149505,CCOC(=O)c1[nH]c(C)c(C(=O)N(C)Cc2ccccc2)c1C,0,0.28578684,10294 -149506,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(C)cc4)cnc32)c1,0,0.40182924,5643 -149512,O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.15302874,19563 -149523,Cc1ccc(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1C,0,0.23815054,13232 -149543,CCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.40159965,5654 -149551,COc1cc(C2=NOC(C(=O)N3CCOCC3)C2)cc(OC)c1OC,0,0.32043493,8615 -149573,CCOC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1,0,0.37817672,6362 -149596,COc1ccc(NC(=O)c2c(SC)nsc2SC)cc1,0,0.36233497,6928 -149618,Nc1ccccc1S(=O)(=O)c1ccccc1N,0,0.37502214,6484 -149627,C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12,0,0.11750195,21841 -149675,CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,0,0.1032586,22509 -149681,COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)n1,0,0.46500865,3950 -149725,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.21353185,14923 -149736,CCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,0,0.13567474,20765 -149744,COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2,0,0.43841046,4637 -149747,Clc1cc(Cl)c2nc(N3CCOCC3)sc2c1,0,0.42246598,5053 -149750,Cc1ccc(-n2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1,0,0.46317413,3999 -149804,C=CCNC(=O)c1oc2ccc(S(=O)(=O)N(CC)CC)cc2c1C,0,0.31156638,9025 -149863,COc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1,0,0.16651538,18583 -149866,CCOC(=O)CSc1nc2ccccc2c(=O)n1CCN1CCOCC1,0,0.14317782,20275 -149880,COc1ccccc1OC(=O)c1ccc2nsnc2c1,0,0.52912265,2696 -149882,CCc1ccccc1N(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.306071,9270 -149887,CC(C)c1cc(C(=O)NC2CCCCC2)no1,0,0.20235756,15783 -149888,FC(F)(F)c1cccc(N2Cc3ccccc3C2)c1,0,0.36671597,6795 -149901,O=S(=O)(NCc1ccccc1Cl)c1cnc[nH]1,0,0.23557016,13400 -149931,Cc1ccc(NC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1,0,0.5050081,3144 -149934,COc1ccc(N(C)S(=O)(=O)c2cccc3cccnc23)c(OC)c1,1,0.48404437,3547 -149938,COc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1OC,0,0.2497245,12490 -149948,CC(C)C1N(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.2680996,11317 -149950,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1,0,0.18996981,16747 -149972,Cc1noc(C)c1S(=O)(=O)NCC(=O)O,0,0.11862107,21774 -149985,COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1,0,0.15655817,19324 -150008,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.19712143,16208 -150017,O=C(NC1CCCCCCC1)c1ccccc1O,0,0.44679523,4425 -150023,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3Cl)cnc21,0,0.2773054,10771 -150031,COc1ccc(N(C(=O)c2ccccc2OC)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.20913902,15249 -150041,COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1,0,0.15933244,19123 -150052,COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4C)c3)no2)c1,0,0.46141988,4043 -150056,COC(=O)Cn1ncn2cccc2c1=O,0,0.09669541,22811 -150098,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)cc1OC,0,0.2599455,11834 -150109,CCN(CC)CCNC(=O)CS(=O)Cc1nc(-c2ccc(C)cc2)oc1C,0,0.19228879,16569 -150111,Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.35591465,7151 -150166,CCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1OC,0,0.24677497,12675 -150170,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1ccco1,0,0.21068051,15136 -150180,N#Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.53162766,2660 -150190,COc1ccc(C(=O)c2ccc(N(C)C)cc2)c(OC)c1,1,0.2814753,10534 -150214,COc1ccc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc1OC,0,0.28420383,10382 -150236,Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1,0,0.12800844,21258 -150254,CCc1c(C)c2c(C)[nH]nc2oc1=O,0,0.516651,2929 -150260,OC(Cc1nc2ccccc2[nH]1)c1ccccc1Cl,0,0.49592704,3326 -150266,CSc1nc(C)c(Cl)c(C)c1C#N,0,0.46400073,3975 -150276,COc1ccc(OC)c(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.5759758,2011 -150300,CCn1cc(C(=O)NCCCOC)c2cc(OC)c(OC)cc2c1=O,0,0.2692773,11251 -150341,CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1,0,0.32295543,8509 -150353,COc1ccccc1CN1C(=O)CCC1(C)C(=O)NCc1cccnc1,0,0.07411239,23483 -150360,CCOC(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.23810612,13235 -150379,CCOc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.21015425,15168 -150384,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O,0,0.22602361,14067 -150391,CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1,0,0.14670391,20001 -150396,CCOCCCNC(=O)CN1C(=O)C(CC)Oc2ccccc21,0,0.11278339,22075 -150416,CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.14680386,19996 -150446,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1,0,0.1895726,16775 -150450,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc1,0,0.38727754,6075 -150462,O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccccc2)CC1,0,0.32337007,8488 -150492,CC(C)COC(=O)n1ccc(C(=O)N2CCCCC2)n1,0,0.14342715,20259 -150496,Cc1ccc(Cl)cc1NC(=O)CCn1cccc1,0,0.17042866,18266 -150497,CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1,0,0.35956255,7029 -150505,O=C(c1ccc(COc2ccc(F)cc2)o1)n1cccn1,0,0.26144156,11752 -150525,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1OC,0,0.18579598,17079 -150529,CC1=NCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.2617191,11732 -150544,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,0,0.1230938,21526 -150556,COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,0,0.1828642,17301 -150561,O=c1c2cccnc2[nH]c(=S)n1CCCN1CCN(c2ccc(F)cc2)CC1,0,0.3067048,9255 -150565,COc1cc(-c2nc(Cc3c(F)cccc3Cl)no2)cc(OC)c1OC,0,0.41086856,5388 -150586,CC(C)CCNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.14274056,20303 -150599,COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1,1,0.60748696,1620 -150672,CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.20956492,15206 -150691,c1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1,0,0.29732263,9711 -150748,CCc1c(C(=O)NCc2ccccc2Cl)[nH]c(C)c1C(C)=O,0,0.41622463,5241 -150759,COc1cccc(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1,0,0.34070957,7766 -150767,COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1Br,0,0.3914243,5950 -150801,CCN(CC)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O,0,0.4876288,3478 -150803,Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)c1,0,0.30374125,9395 -150827,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.19039392,16714 -150828,O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1,0,0.48083252,3611 -150831,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1,0,0.20420694,15638 -150840,CC1(C)CC(=O)C(/C=N/c2ncccc2C(=O)O)=C(O)C1,0,0.12902693,21193 -150844,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)c1,0,0.57643455,2006 -150859,COc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OC,0,0.12992805,21145 -150863,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.1611821,18996 -150901,O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.1622172,18921 -150929,O=C(Nc1ccccc1)c1cnc[nH]1,0,0.26503134,11505 -150959,COc1ccc(-c2nc(C3CCCCC3)no2)cc1OC,0,0.28903428,10137 -150960,Cc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,0,0.31973904,8650 -150994,CCOC(=O)C(NC(=O)N1CCCCC1)(c1ccccc1)C(F)(F)F,0,0.12902063,21194 -151023,COc1cc(C)c(C#N)c(OC)n1,0,0.4659684,3923 -151051,CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.38286892,6215 -151053,COc1ccc(Br)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.3582115,7080 -151093,COC(=O)C1=C(C)Nc2nnnn2C1c1cccs1,0,0.23177263,13651 -151112,O=C(O)Cn1c(-c2ccccc2)nc2ccccc21,0,0.26098108,11777 -151114,CCCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.14067516,20430 -151128,CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1,0,0.27254054,11066 -151142,CC1CN=C(c2cccn2Cc2ccc(F)cc2Cl)O1,0,0.19684356,16234 -151157,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,0.32725415,8335 -151158,Cc1cc(-c2ccccc2N)n[nH]1,0,0.37173983,6603 -151187,Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.27117568,11150 -151195,CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)s1,0,0.118337706,21791 -151247,CCOC(=O)c1nnsc1NC(C)=O,0,0.17203228,18134 -151272,O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccco1,0,0.5026807,3195 -151274,CCCCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,0,0.08874875,23082 -151297,COc1ccc(-c2nnc3ccc(SC)nn23)cc1,0,0.44850308,4375 -151298,COc1ccccc1-c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1,0,0.4984437,3276 -151304,CC1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1,0,0.13089523,21084 -151309,CCN(C(=O)c1coc(=O)c2ccccc12)c1cc(OC)ccc1OC,0,0.5011589,3225 -151311,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.35579932,7156 -151337,COC(=O)c1sc(S(=O)(=O)N2CCC(C)CC2)c(C(=O)OC)c1C,0,0.1880081,16900 -151342,CCN(C(=O)c1cc2cc3ccc(C)cc3nc2o1)c1ccc(OC)cc1,0,0.6078492,1614 -151353,Cc1ccc(C)c(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)c1,0,0.4507795,4317 -151355,NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1,0,0.12256704,21551 -151363,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.11774762,21824 -151365,COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.28553522,10307 -151369,Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n1,0,0.3865563,6106 -151443,COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1,0,0.5839114,1905 -151458,CCCN1CCC2(CC1)NC(CO)(CO)CO2,0,0.23118503,13701 -151488,COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1,0,0.46594658,3924 -151502,COc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.4964121,3313 -151503,COC(=O)c1ccccc1NC(=O)Cn1cc(Br)cn1,0,0.16008106,19074 -151512,Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]c2=S)c1,0,0.19554865,16342 -151513,CC(=O)c1c(C)[nH]c(C(=O)NCc2cccs2)c1C,0,0.2710806,11153 -151518,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2)cc1,0,0.25962898,11858 -151530,CC(C)N(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.22246814,14323 -151535,COc1ccccc1OCc1ccc(C(=O)NC(C)(C)C)o1,0,0.17684262,17764 -151551,Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1,0,0.63331425,1355 -151560,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1,0,0.2012384,15874 -151564,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.23987606,13127 -151588,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.09842657,22741 -151601,CCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.3155008,8855 -151605,CCOC(=O)C1CCCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)C1,0,0.12722793,21299 -151620,CC(=O)OCCCCON1C(=O)c2ccccc2C1=O,0,0.1584381,19180 -151622,COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.32412368,8460 -151641,COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(OC)n1,0,0.52328545,2808 -151656,CCN(CC)CCn1c(=S)[nH]c2cc(Cl)ccc2c1=O,0,0.46391472,3980 -151669,Clc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,0,0.4912097,3419 -151670,COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O,0,0.52248067,2822 -151672,COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)c(OC)c1,0,0.2401342,13104 -151682,CCN=C1SC(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N1CC,0,0.11783845,21820 -151697,N#Cc1ccccc1CSc1nc2ncc(Br)cc2[nH]1,0,0.2944035,9854 -151716,CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC,0,0.32276657,8517 -151784,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,0,0.11149036,22147 -151800,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)c1,0,0.2882498,10175 -151809,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.19983639,15995 -151815,CCC1Oc2ccc(C)cc2N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.14790136,19917 -151818,CCCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.2541713,12194 -151844,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.37187842,6596 -151850,COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccccc1)SCC2,0,0.20028464,15960 -151859,CCOC(=O)CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.12887658,21205 -151867,Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1,0,0.4570025,4145 -151873,Cc1ccc2cc3cc(C(=O)NCc4ccco4)oc3nc2c1,0,0.4336565,4754 -151875,O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F,0,0.2795207,10654 -151903,O=C(O)CCCCCNS(=O)(=O)c1c(Cl)cccc1Cl,0,0.19720332,16198 -151904,CC1CCN(c2nnc(N)s2)CC1,0,0.21497618,14820 -151906,CCCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1,0,0.16106147,19007 -151926,O=C(CNS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2,0,0.21025832,15160 -151942,CCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2,0,0.2415087,13008 -151958,CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1,0,0.42549282,4963 -152021,Cc1[nH]c2ccccc2c1C1=CCNCC1,0,0.5226406,2819 -152064,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.20847236,15294 -152084,COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.28217983,10496 -152120,COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.3022964,9466 -152122,CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.30670437,9256 -152129,Cc1ccc(-n2ncc(C(=O)O)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.15198858,19636 -152147,CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12,0,0.6338079,1351 -152163,CCn1cc(S(=O)(=O)CC(=O)Nc2ccc(C)cc2)c2ccccc21,0,0.2741299,10960 -152169,O=C(CSc1nccn1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.29048097,10070 -152170,CCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.17999591,17531 -152190,C=C(C)Cn1c(CCNC(=O)CCC)nc2ccccc21,0,0.14713456,19971 -152191,C=CCSc1ncccc1C(=O)O,0,0.10831663,22295 -152237,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.14484105,20145 -152247,Nc1nc(Cn2nnc(-c3ccccc3Cl)n2)nc(N2CCOCC2)n1,0,0.3368655,7916 -152252,COc1ccc(C2CC(c3cc(OC)ccc3OC)n3nnnc3N2)cc1,0,0.48561513,3518 -152262,CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.17746861,17707 -152268,CC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.32299635,8506 -152277,O=C(NCC1CCCO1)c1ccc(/C=N/O)nc1,0,0.29823193,9676 -152299,CSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.3302625,8208 -152311,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCc1ccco1,0,0.2623384,11693 -152323,NC(=O)C1(N2CCCCC2)CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,0,0.21497507,14822 -152332,COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1Cl,0,0.18186451,17387 -152351,CCCSc1nc(N)cc(=O)[nH]1,0,0.14284801,20297 -152397,CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1,0,0.62347543,1450 -152403,O=C(O)CCCC(=O)Nc1cccc2cccnc12,0,0.28224066,10491 -152427,COc1ccccc1-c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1,0,0.24762827,12621 -152436,COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4F)cnc32)c1,0,0.33250752,8102 -152454,Cc1nnc(NC(=O)NCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.15788949,19220 -152459,CSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.3360128,7956 -152479,CCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1,0,0.15913337,19132 -152500,COC(=O)N(C)CCCC1(C)C(=O)N(C)c2ccc(O)cc21,0,0.24930854,12510 -152559,Cn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21,0,0.23154299,13678 -152587,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.43253562,4786 -152589,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.43253562,4787 -152607,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0,0.7090785,720 -152608,O=C(O)[C@@H]1CCCN1,0,0.25212607,12321 -152641,CSc1n[nH]c(NCc2ccccc2)n1,0,0.27192026,11100 -152680,CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.6382481,1307 -152692,CC(=O)Nc1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C)c2)c1,0,0.2865996,10251 -152693,COc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.2312791,13694 -152704,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC,0,0.18614075,17053 -152712,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.16380481,18795 -152713,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1,0,0.20103133,15895 -152718,Cc1ccc(S(=O)(=O)NC(C)C(=O)NC2CCCCCC2)cc1,0,0.15371576,19526 -152760,CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.39809787,5755 -152761,CCC(C)NC(=O)c1ccccc1C(=O)NC(C)CC,0,0.11633372,21910 -152773,COc1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1OC,0,0.42334166,5022 -152776,NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.15857235,19170 -152800,CCCCc1nnc(SCCSc2nnc(CCCC)n2N)n1N,0,0.2472208,12647 -152807,CCc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.17576864,17849 -152815,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.1481994,19892 -152864,COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1,0,0.22472355,14176 -152874,Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1,0,0.20978183,15189 -152886,COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1,0,0.3539651,7218 -152890,COC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.36066234,6985 -152932,CCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1,0,0.25058126,12430 -152952,Fc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1,0,0.110044375,22214 -152965,Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12,0,0.47655207,3698 -153086,COc1cc2nc(-c3cccs3)oc(=O)c2cc1OC,0,0.56227994,2210 -153089,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.10976878,22228 -153128,Cc1cc(Nc2ccccc2)nc(-c2ccccc2O)n1,0,0.6817957,897 -153131,COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.059742134,23686 -153143,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccncc1,0,0.29419726,9870 -153151,COc1cc(C(=O)O)cc(Br)c1OC1CCCC1,0,0.14757177,19945 -153157,CCn1c(COc2ccccc2C(N)=O)nc2ccccc21,0,0.37823644,6359 -153167,COc1ccccc1OCCCn1c(=O)oc2ccccc21,0,0.26550895,11488 -153169,COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.17037062,18271 -153175,COc1cccc(NC(=O)CNC(=O)c2cccs2)c1,0,0.13276248,20959 -153186,CNC(=O)c1cc2cccc(OC)c2oc1=O,0,0.3084297,9166 -153187,COc1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.33466852,8010 -153207,CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1,0,0.1422031,20344 -153219,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccn1,0,0.35853103,7064 -153221,COC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(OC)c1,0,0.30092266,9531 -153229,CCC1(C)CC(c2csc(N)n2)CCO1,0,0.19462729,16407 -153232,COC(=O)CNC(=O)CNC(=O)Nc1ccccc1,0,0.11053429,22187 -153243,CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1,0,0.2719797,11099 -153263,Cc1cccc(CC2CC(=O)N(c3ncccn3)C2=O)c1,0,0.17359252,18026 -153281,CCn1c(SC)nnc1-c1nnc(SC)n1CC,0,0.31746003,8756 -153312,Nc1c(NCc2ccccc2)c2ccccc2oc1=O,0,0.45131353,4301 -153350,N#Cc1nc(COc2ccccc2)oc1N1CCOCC1,0,0.13800302,20608 -153384,Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.2808063,10585 -153419,COC(=O)c1ccc(COc2cccc(OC)c2)o1,0,0.23456836,13474 -153423,CCCc1cc(=O)n2[nH]c(-c3cc(OC)c(OC)c(OC)c3)nc2n1,0,0.5549837,2316 -153427,NC(=O)C1CCN(C(=O)CSc2ccccn2)CC1,0,0.11763375,21833 -153447,CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1,0,0.21326944,14940 -153497,C/C=C(\C)CN1CCN(c2ccccc2F)CC1,0,0.25202227,12329 -153505,NC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1,0,0.38794178,6056 -153522,COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.13786358,20623 -153523,Cc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1C,0,0.22671707,14020 -153561,CN(C(=O)c1ccccc1)C1(C)CCS(=O)(=O)C1,0,0.22387904,14227 -153570,O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCN1CCOCC1,0,0.2855367,10306 -153572,CSc1ccccc1NC(=O)c1cccnc1,0,0.28853694,10158 -153573,CCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.14684537,19991 -153577,Nc1nnc(SCc2ccc3c(c2)OCO3)s1,0,0.12731364,21294 -153609,CN(C)CCNC(=O)c1ccc(Cl)s1,0,0.2895753,10108 -153610,CN(C)C(=O)Nc1ccc(F)cc1F,0,0.2071397,15408 -153612,Cc1c(C(=O)Nc2ccccn2)oc2ccccc12,0,0.4128325,5323 -153613,CCCOc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1,0,0.3320072,8123 -153621,CCC(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1,0,0.41181794,5355 -153629,Nc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,0,0.11573792,21939 -153633,Cc1cc(Oc2ccccc2)nc(SCC(N)=O)n1,0,0.1337676,20893 -153653,Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.17468973,17938 -153662,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1,0,0.4132432,5308 -153667,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.12218594,21568 -153700,CCOc1c(Br)cc(CNc2ncn[nH]2)cc1OC,0,0.44955662,4344 -153725,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(CC)CC,0,0.22043394,14459 -153738,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1Cl,0,0.10997493,22218 -153740,COc1ccc(C(O)c2coc3ccc(O)c(CN(C)C)c23)cc1,0,0.48554334,3521 -153743,CCOC(=O)CSc1nnnn1-c1cccc2ccccc12,0,0.28167364,10521 -153761,Cc1nc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2[nH]1,0,0.43204325,4801 -153779,CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1,0,0.052081242,23739 -153791,O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH][nH]1,0,0.4824289,3574 -153794,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,0,0.21994728,14493 -153806,Cc1cc(Cl)c(S(=O)(=O)NCc2ccncc2)cc1OCC(N)=O,0,0.23811536,13233 -153819,CN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1,0,0.16378194,18798 -153835,CCOc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2502054,12456 -153858,CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.17400938,17995 -153867,CCOC(=O)CNC(=O)CSc1nc(NCc2ccccc2)nc(N(C)C)n1,0,0.16588333,18636 -153871,Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,0,0.15915163,19131 -153876,O=C(CSCc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.09583743,22851 -153971,CC(C)OCCCNC(=O)c1cccs1,0,0.22836743,13896 -153979,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)o1,0,0.2206376,14443 -154023,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1,0,0.20315626,15717 -154031,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccco2)cc1,0,0.15380752,19522 -154066,COc1ccccc1C1C(C(N)=O)=C(C)Nc2ncnn21,0,0.41271162,5327 -154112,CCn1c(-c2ccco2)nc2ccccc21,0,0.36732873,6769 -154118,N#Cc1c(N)sc2c1CCCCCC2,0,0.43317926,4773 -154122,CCOc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.23173247,13655 -154125,CCCCOc1ccc(Cl)cc1CSc1nncn1N,0,0.15533087,19413 -154156,COCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1,0,0.19293794,16523 -154170,O=C1CN(c2ccccc2Cl)C(=O)CN1c1ccccc1Cl,0,0.52710086,2735 -154175,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC#N,0,0.5903606,1834 -154187,COC(=O)c1cnc2c(C(F)(F)F)cccc2c1OC,0,0.45013887,4327 -154196,CC(=O)c1cccc(N(CC(=O)O)S(C)(=O)=O)c1,0,0.15712135,19277 -154206,NC(=O)Cc1c[nH]c2cccc(O)c12,0,0.26181743,11720 -154213,COC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.21356969,14919 -154231,Cc1ccnc(NS(=O)(=O)c2ccccc2)n1,0,0.21321614,14945 -154233,CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.20070499,15923 -154242,CS(=O)(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.14762396,19940 -154255,COc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2C)n1,0,0.45189416,4287 -154277,COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1,0,0.7020423,770 -154304,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Br)c(Cl)c1,0,0.14326984,20271 -154368,CC(NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1,0,0.4779929,3674 -154410,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C,0,0.27287245,11037 -154427,C=CCN(C(=O)Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.20517175,15557 -154428,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O,0,0.1470375,19979 -154431,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.27988625,10631 -154443,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.2762173,10834 -154476,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1,0,0.17312734,18062 -154493,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2O)c1,0,0.23744392,13280 -154509,CC(C)(O)C#Cc1ccccc1C(=O)NC(CC(N)=O)C(=O)O,0,0.09901469,22711 -154519,O=C(NCc1ccccc1)c1ccc(-c2ccccc2F)o1,0,0.31747133,8755 -154537,Cc1nc(NCC2CCCO2)nc2c1C(=O)CC(C)C2,0,0.38373533,6191 -154568,Cc1nn(-c2ccccc2C(=O)O)c(=O)c2ccccc12,0,0.19356729,16470 -154573,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1,0,0.23233388,13617 -154595,COCCCNC(=O)c1ccccc1NS(C)(=O)=O,0,0.16351475,18812 -154612,COc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2,0,0.282115,10503 -154628,CCc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.40628096,5508 -154641,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SC)c1,0,0.50002605,3245 -154654,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.17657873,17784 -154670,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cccnc1,0,0.12739359,21291 -154672,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1,0,0.21476094,14832 -154699,CN(C1CCCCC1)S(=O)(=O)c1ccccc1,0,0.2861887,10272 -154710,Cc1nnc(SCc2ccc(F)cc2)s1,0,0.27184942,11104 -154728,CCc1ccc(N(CC(=O)NC)S(C)(=O)=O)cc1,0,0.20946613,15215 -154732,Cc1nc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)sc1C,0,0.22111785,14419 -154739,CCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1,0,0.5507474,2379 -154755,COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C,0,0.30392548,9386 -154763,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCCCC1,0,0.13459678,20847 -154785,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.18226422,17353 -154790,CCOC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.23174489,13654 -154809,Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1,0,0.1585869,19168 -154832,O=C(NCCCN1CCCC1=O)c1cccs1,0,0.15486121,19447 -154849,O=C(Cc1ccc(Br)cc1)N1CCCCCC1,0,0.18624611,17033 -154854,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.46392304,3978 -154855,CN1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.2593663,11876 -154865,Cc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.31295422,8969 -154868,Cc1ccccc1NC(=O)CC1SCCNC1=O,0,0.17234227,18108 -154870,Cc1ccc(C(=O)N2c3ccc(F)cc3CCC2C)o1,0,0.39129782,5957 -154916,Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1,0,0.2646556,11539 -154940,O=C(c1ccc(Cl)c(F)c1F)N1CCCC1,0,0.14248979,20318 -154959,N#CCCN(CCC#N)C(=O)c1ccc2c(c1)OCO2,0,0.17125626,18198 -154960,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,0,0.14935586,19815 -154992,COCCNC(=O)c1cc(Br)ccc1Cl,0,0.25587282,12098 -155006,O=C(c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.2239105,14223 -155011,CCOc1cc(-c2nc(-c3ccc(C)nc3OCC)no2)cc(OCC)c1OCC,0,0.33967635,7815 -155012,COc1cc(OC)c(NC(=O)c2ccoc2C)cc1Cl,0,0.44804305,4384 -155041,CCOCc1nnc(NC(=O)c2cccs2)s1,0,0.22687466,14009 -155072,O=C(NCc1ccco1)c1nc2ncccn2n1,0,0.2350634,13435 -155085,COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1Br,0,0.18524234,17119 -155087,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccs1,0,0.20388328,15661 -155094,CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1,0,0.069162354,23577 -155117,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.10553173,22415 -155134,CCN(CC)CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.38596094,6128 -155158,CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)(C)C)c1,0,0.18586324,17073 -155161,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C)c1,0,0.14733905,19956 -155172,Clc1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.5197606,2868 -155176,O=C(COc1ccccc1)Nc1nn[nH]n1,0,0.19353315,16473 -155178,COCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,0,0.15673412,19308 -155205,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.32851452,8280 -155210,COc1ccccc1-n1cnc2cc(NC(C)=O)ccc21,0,0.42943987,4859 -155264,CC(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1,0,0.2802202,10614 -155268,CCC(NC(=O)c1ccccc1O)c1ccccc1,0,0.36758658,6762 -155279,CCOc1ccc(N2CC(C(=O)OC)CC2=O)cc1,0,0.17886572,17600 -155283,C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.1335049,20908 -155323,Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.1677383,18485 -155325,CCOC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1,0,0.16453628,18746 -155326,COc1ccc(OC)c(S(N)(=O)=O)c1,0,0.2256426,14093 -155329,CC(=O)N(C(C)=O)c1ccc2nc(C)[nH]c(=O)c2c1,0,0.21409284,14878 -155349,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1,0,0.09420493,22905 -155351,Cc1cc(NC(=O)CSc2n[nH]c(CC(C)C)n2)no1,0,0.19994648,15988 -155357,CCN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.26084036,11786 -155359,CCCN(CCC)c1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.5234965,2803 -155371,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1,0,0.21726024,14664 -155381,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.12833023,21234 -155392,Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1Cl,0,0.17741805,17715 -155398,CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.08007104,23343 -155404,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1,0,0.5196811,2869 -155425,CC(C)(C)c1ccc(SCC(N)=O)cc1,0,0.13947725,20511 -155433,COc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.26435056,11562 -155449,C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3,0,0.54484606,2451 -155456,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.10410888,22473 -155459,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1cccnc1,0,0.09076422,23030 -155460,Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl,0,0.22138415,14398 -155462,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccccn2)CC1,0,0.30937168,9133 -155477,COc1cccc(-c2nnc(SCC(N)=O)n2-c2ccc(Cl)cc2)c1,0,0.13853039,20578 -155485,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccc(C)cc1,0,0.26595855,11457 -155488,COC(=O)Cn1c2ccccc2c2nc(C)sc21,0,0.23230079,13619 -155499,O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.2846571,10361 -155501,CN(c1ccccc1C(=O)Nc1cccnc1)S(C)(=O)=O,0,0.2018409,15820 -155512,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC,0,0.3993933,5713 -155537,COC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,0,0.19982879,15998 -155565,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,0,0.12833458,21233 -155615,CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.18239139,17336 -155625,O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccccc1,0,0.14752547,19951 -155647,COC(=O)c1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.21768509,14638 -155651,COC(=O)c1sc(S(=O)(=O)NCc2cccs2)c(C(=O)OC)c1C,0,0.21160504,15056 -155657,COCCNC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.28139645,10541 -155663,CCOC(=O)C1CCN(C(=O)N2CCOCC2)CC1,0,0.16801417,18461 -155671,COCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1,0,0.1794463,17567 -155681,CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12,0,0.46603435,3919 -155687,CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.20959407,15204 -155694,Cc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCOCC2)c1C,0,0.09479116,22888 -155711,CN(c1ccc(C(=O)NCc2ccncc2)cc1)S(C)(=O)=O,0,0.13916057,20526 -155712,CC1CCc2ccc(F)cc2N1S(=O)(=O)c1cccs1,0,0.321755,8562 -155722,Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1,0,0.29017657,10077 -155741,CCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC,0,0.23817071,13230 -155763,CCOc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.41297156,5316 -155770,Fc1ccccc1N1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.094942965,22877 -155782,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,0,0.22115515,14413 -155787,COc1ccc(NC(=O)N2CCCC2)cc1OC,0,0.18371032,17232 -155803,C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCC1,0,0.083941795,23239 -155807,O=C(NCC1COc2ccccc2O1)c1ccccc1,0,0.24718167,12650 -155808,O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1,0,0.115837075,21933 -155818,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1cccc(F)c1,0,0.14875226,19861 -155823,COc1ccc(N/C=C2/CCCCC2=O)cc1,0,0.44440785,4478 -155833,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C,0,0.25249112,12302 -155836,COC(=O)COc1cccc(NC(=O)c2ccccc2)c1,0,0.122815326,21541 -155848,Cc1cccc(CC2CC(=O)N(c3ccccc3)C2=O)c1,0,0.24082933,13043 -155855,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.16853982,18422 -155871,CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2,0,0.58976203,1843 -155878,COCC(=O)/C=C1\Sc2ccccc2N1C,0,0.4156186,5258 -155895,Cn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.47089404,3805 -155901,NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.21547697,14789 -155903,CCOc1cc(CN2CCCCC2)ccc1OC,0,0.29536235,9809 -155904,COc1ccc(OC)c(NC2=NC3(CCCC3)N=C(N)N2)c1,0,0.5872545,1866 -155909,COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1,0,0.35168067,7307 -155999,CCOC(=O)c1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.36428842,6873 -156005,COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.39443758,5863 -156012,CCOC(=O)c1[nH]c(=O)c2ccccc2c1O,0,0.16697223,18551 -156017,Cc1cc(-c2ccccc2)nc2cc(C(N)=O)nn12,0,0.4407804,4576 -156032,C=CCn1c(SCC(N)=O)nnc1-c1cc(Br)ccc1O,0,0.087608896,23124 -156055,COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,0,0.38641918,6112 -156064,CC(=O)Nc1cccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2)c1,0,0.22847213,13888 -156075,Cc1cc(C)c(C)c(OCC(=O)NCc2nc(-c3ccccc3)no2)c1,0,0.19811375,16137 -156098,COc1ccc(C(=O)CSc2cc(C)nc3nc(C)nn23)cc1OC,0,0.23788443,13250 -156116,COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,0,0.265568,11482 -156129,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1,0,0.4271851,4923 -156145,CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.1521135,19623 -156167,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1,1,0.6383769,1306 -156197,Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1,0,0.33101812,8176 -156208,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0,0.26566195,11476 -156219,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C(C)=O)c3)C2)cc1,0,0.19040717,16713 -156221,O=C(c1ccco1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.22754133,13951 -156227,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCN1CCCC1,0,0.1916381,16621 -156232,Cc1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1,0,0.24872191,12550 -156256,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1,0,0.1046541,22442 -156258,COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1,0,0.2908285,10052 -156264,COc1ccc(C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.16056758,19043 -156266,CC1CCN(C(=S)c2ccccc2O)CC1,0,0.43587837,4697 -156268,Cc1ccc(SCCC(=O)NCC2CCCO2)cc1,0,0.14831385,19886 -156275,NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2,0,0.2050996,15567 -156284,Cc1c(C(=O)NC2=NCCS2)oc2ccccc12,0,0.32618174,8373 -156286,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.16435753,18756 -156303,COc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.35740042,7105 -156328,CCn1cc(C(=O)OCc2cccc(Br)c2)c(=O)c2ccc(C)nc21,0,0.39981613,5702 -156341,CCOCC(=O)Nc1nc2ccc(C)cc2s1,0,0.3749394,6486 -156343,COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1,0,0.23168148,13660 -156354,CCn1cnc2cc(NCc3ccc(C)cc3)ccc21,0,0.51774377,2912 -156364,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(NC(C)=O)cc1,0,0.43319267,4772 -156378,Cc1cc(C)n(S(=O)(=O)c2cc(C)c(C)cc2C)n1,0,0.38332474,6201 -156390,CN(c1cccc(NC(=O)CCSc2ccccc2)c1)S(C)(=O)=O,0,0.14248444,20319 -156414,CCCCn1c(=O)cc(O)c2ccccc21,0,0.30807212,9183 -156437,COc1ccccc1-c1nc(SCC(=O)O)n[nH]1,0,0.10028366,22662 -156455,Cc1ccc(SCCC(=O)N2CCOCC2)cc1,0,0.1343136,20864 -156501,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1,0,0.09596948,22844 -156504,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccccn1,0,0.12107186,21625 -156513,CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.29244065,9964 -156556,COCCCn1c(-c2ccccc2Cl)n[nH]c1=S,0,0.23047718,13754 -156564,CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1,0,0.179622,17551 -156567,CNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.2394354,13154 -156586,CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1,0,0.18307705,17281 -156602,CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O,0,0.3077797,9202 -156640,COc1ccccc1Cc1noc(COc2cccc(C)c2C)n1,0,0.3080347,9189 -156663,COCc1nnc(NC(=O)c2ccco2)s1,0,0.1807629,17468 -156670,COc1ccc(N=C2SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1,0,0.3486364,7426 -156671,Cc1ccc(C)c(OCCCC(=O)O)c1,0,0.25564098,12110 -156674,COc1cccc(NS(=O)(=O)c2cc(C)ccc2OC)c1,0,0.46176714,4031 -156677,Cc1ccc(SCC(=O)NCc2ccco2)cc1,0,0.2015901,15843 -156724,CCOc1ccccc1C(=O)Nc1ccccc1O,0,0.35742682,7103 -156744,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.24606518,12727 -156769,COc1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.2579991,11965 -156775,Cc1ccc(SC(C)C(=O)N2CCCC2)cc1,0,0.14652035,20024 -156781,Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.272919,11032 -156792,CCCOc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.23779084,13259 -156839,Cc1ccc(S(=O)(=O)NC2CCCC(C(=O)O)C2)cc1,0,0.20901208,15260 -156845,O=C(O)c1cccc(-n2nnnc2SCc2ccccn2)c1,0,0.12563409,21388 -156853,Cc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.20369029,15677 -156858,CCN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17937191,17574 -156882,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)no1,0,0.20847419,15293 -156893,CCC(CC)c1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.20190425,15812 -156896,Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.19413929,16431 -156898,COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.2624591,11685 -156899,CCOC(=O)CNC(=O)COc1ccc(Cl)cc1Br,0,0.20971304,15196 -156912,CCOc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,0,0.26527125,11497 -156913,CC(CCc1ccccc1)NC(=O)c1ccncc1,0,0.23873746,13193 -156942,Nc1nonc1-c1nc2ccccc2[nH]1,0,0.4784715,3662 -156959,CCSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.15286705,19572 -156987,COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C,0,0.18430835,17188 -157015,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.103851005,22485 -157024,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1,0,0.19135801,16641 -157028,O=C(CSc1ccccc1)Nc1cccnc1,0,0.18433146,17186 -157034,Cc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1,0,0.37552705,6464 -157043,CCCC1=C(C(=O)OCC)C(c2ccccc2OCC)NC(=O)N1,0,0.250328,12444 -157045,COc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.32123533,8585 -157056,O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1,0,0.18509497,17131 -157060,CC12CCC(C(=O)NCc3ccccc3)(OC1=O)C2(C)C,0,0.1685211,18423 -157078,COc1ccc(OC)c(C(O)c2nc3ccccc3n2C(C)C)c1,0,0.58295774,1923 -157080,Cc1ccc(C(CCN)c2ccco2)cc1,0,0.23331366,13559 -157099,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.26971737,11228 -157124,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)n1,0,0.4812799,3596 -157125,Cn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.281024,10565 -157138,CCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.2164424,14730 -157166,Cc1cc(Cl)cc(C)c1OCCCCn1ccnc1,0,0.39348575,5888 -157178,CC(C)c1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1,0,0.13119362,21061 -157181,Cc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.20251602,15772 -157182,Nc1nnc(SCc2ccccc2F)n1-c1ccccc1,0,0.1697747,18324 -157189,CC1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.17438976,17963 -157209,c1ccc2[nH]c(SCc3cscn3)nc2c1,0,0.20167312,15835 -157215,Cc1ccccc1OC(C)c1nc(-c2ccccc2)no1,0,0.39572692,5827 -157233,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)o1,0,0.17710057,17743 -157246,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.22480838,14169 -157288,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21926351,14538 -157293,CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C,0,0.3375686,7894 -157323,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.45114297,4307 -157328,COCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.21122941,15085 -157333,CCOC(=O)CSc1cccc2cccnc12,1,0.32130948,8580 -157348,O=C(CCC1CCCC1)Nc1ccon1,0,0.24957474,12497 -157369,CN(C)S(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl,0,0.15772957,19229 -157370,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1,0,0.28409007,10392 -157371,CS(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccc(Cl)cc1,0,0.11250222,22090 -157378,COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.14235364,20328 -157379,CCOc1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1,0,0.35990122,7012 -157384,CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)sc1C,0,0.43311974,4776 -157387,CC1CCN(S(=O)(=O)c2cccc(-c3nnc(-c4cccnc4)o3)c2)CC1,0,0.18412606,17199 -157403,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1,0,0.12311553,21525 -157424,CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)c(C)c1,0,0.6796606,915 -157466,Cc1ccc(CC23CN4CCN(CC(C4)C2O)C3)c(C)c1,0,0.28285992,10461 -157478,O=C(c1ccc(Cl)s1)N1CCOCC1,0,0.18480803,17147 -157479,Cc1ccc2cc(S(=O)(=O)NCCCC(=O)O)ccc2c1,0,0.19860724,16099 -157486,CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccccc4)cc3)CC2)C1=O,0,0.2452374,12777 -157547,Nc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1,0,0.2260589,14064 -157549,CCC(c1nc2ccccc2c(=O)n1CCCn1ccnc1)N1C(=O)c2ccccc2C1=O,0,0.48351717,3557 -157552,O=C(CNS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.22732928,13970 -157582,CCn1cc(Br)c(C(=O)Nc2cccc(SC)c2)n1,0,0.2798795,10632 -157616,Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N,0,0.31899494,8679 -157626,Cc1sc(NC(=O)C2CCCO2)c(C#N)c1C,0,0.35338786,7232 -157658,COCCSc1ccccc1C(=O)Nc1nccs1,0,0.1832418,17267 -157661,COCCNC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC)c1,0,0.20512094,15565 -157683,COc1ccc(OC(C)C(=O)NCc2cccnc2)cc1,0,0.10333333,22502 -157695,COc1ccc(S(=O)(=O)N2CCCCC2)cc1Br,0,0.18855147,16861 -157709,CCOCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.3138045,8924 -157711,COC(=O)COc1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.15857081,19171 -157712,O=C(Nc1cc(Cl)ccc1O)C1CCCO1,0,0.22508258,14141 -157721,C=CCNc1nc(NCCO)nc(N2CCCC2)n1,0,0.35524195,7178 -157725,COC(=O)Cc1[nH]nc2c1C1(CCSCC1)C(C#N)=C(N)O2,0,0.17367242,18021 -157730,COC(=O)c1ccc(COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.32278004,8515 -157744,COc1cccc(NC(=O)c2ccccc2SC)c1,0,0.30504137,9320 -157760,CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1,0,0.15349185,19534 -157783,O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12,0,0.73439693,588 -157789,COc1ccc2c(c1)CCCN2C(N)=O,0,0.2621421,11700 -157800,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1,0,0.13114692,21064 -157844,Cc1c(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.13055205,21105 -157851,COc1ccc(NC(=O)N2c3ccccc3CC2C)cc1OC,0,0.34707436,7498 -157864,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C3CCS(=O)(=O)C3)c2)CC1,0,0.08043707,23334 -157865,COc1ccc(NC(=O)C2CC(=O)NC(Nc3cccc(C)c3)=N2)cc1,0,0.46879184,3851 -157876,c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,0,0.5385942,2543 -157904,CC(=O)c1ccc(NC(=O)CSCCO)cc1,0,0.097672254,22771 -157916,CCCc1cc(=O)[nH]c(SCc2ccc(C#N)cc2)n1,0,0.25602657,12092 -157940,CCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1,0,0.23319095,13568 -157944,COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1,0,0.15810047,19206 -157948,CSc1nnnn1-c1cccc(O)c1,0,0.30457127,9344 -157961,Nc1nnc(SCc2ccc(F)cc2Cl)s1,0,0.19973157,16011 -157974,Cc1ccc2c(c1)C(O)(CC(=O)c1cccnc1)C(=O)N2,0,0.28012395,10620 -157989,COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1,0,0.321898,8557 -157996,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2OC)c1,0,0.1997184,16012 -158008,CCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1,0,0.21784364,14629 -158022,O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1,0,0.28203753,10508 -158055,C=CCSc1nnc(NC(=O)CSc2ccccn2)s1,0,0.31765625,8745 -158058,CCOc1ccccc1N/C=C/C(=O)C(C)(C)C,0,0.51790977,2909 -158077,Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1,0,0.23498787,13444 -158083,CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.22286437,14306 -158091,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C,0,0.11000419,22216 -158092,CCOc1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl,0,0.2417619,12992 -158096,CCOC(=O)c1c(C)n(C)c2ccc(OC(C)C(=O)OC)cc12,0,0.18193462,17374 -158116,CCN(CC)C(=O)Cn1cnc2ccccc2c1=O,0,0.14258069,20313 -158120,O=C(CSCCO)Nc1cc(C(F)(F)F)ccc1Cl,0,0.11816147,21799 -158129,COCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.14290704,20292 -158130,NC(=O)c1ccsc1NC(=O)COc1ccccc1,0,0.12256607,21552 -158137,O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1,0,0.20766447,15360 -158152,CCOC(=O)C1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1,0,0.15563127,19391 -158163,CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1,0,0.3899622,5999 -158165,Cc1cc(=O)[nH]c(SCc2cccc(Br)c2)n1,0,0.22342291,14262 -158197,COc1cc(OC)c(C(=O)NC2CCCCCC2)cc1OC,0,0.24298494,12915 -158212,Nc1cc(N)nc(SCC(=O)Nc2ccc(Br)cc2Cl)n1,0,0.37287116,6551 -158220,COc1ccccc1NC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.14984053,19780 -158277,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCOCC2)cc1,0,0.18716523,16966 -158284,Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)c(C)o1,0,0.66958696,1004 -158294,O=C(CCSc1ccccc1)N1CCOCC1,0,0.12868927,21218 -158301,COc1ccc(CN/C=C2\CCCCC2=O)cc1,0,0.39953697,5709 -158306,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.19613831,16292 -158330,O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.171021,18219 -158340,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,0,0.48235017,3575 -158351,CCCNC(=O)N1CCN(c2ncccn2)CC1,0,0.21416418,14873 -158387,Cc1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1,0,0.15481041,19450 -158413,CCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC,0,0.10679985,22362 -158439,Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1,0,0.54975575,2393 -158449,CC(NS(=O)(=O)c1ccccc1)C(N)=O,0,0.22308177,14290 -158457,O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccn1,0,0.25007215,12474 -158462,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.12558044,21394 -158527,CN(C)C(=O)Oc1ccc(Cl)c2ccccc12,0,0.3149485,8875 -158546,COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,0,0.27673006,10807 -158548,COCC(=O)Nc1ccccc1C(=O)NC(C)C,0,0.12785175,21265 -158550,COc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14517365,20114 -158557,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.43876198,4625 -158562,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1F,0,0.11198994,22114 -158564,COC(=O)c1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc(C(=O)OC)c1,0,0.12126491,21612 -158570,COC(=O)c1ccc(C)c(N(CCO)CCO)c1,0,0.23383401,13516 -158577,CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.20601691,15501 -158621,COC(=O)C(C(=O)OC)N1C(=O)CCC1=O,0,0.13689923,20680 -158627,COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1,0,0.32798314,8301 -158628,CCOc1ccccc1OCCOCCN1CC(C)OC(C)C1,0,0.22501951,14147 -158636,CC1CCN(CC(=O)Nc2ccccc2C#N)CC1,0,0.16340508,18822 -158675,COc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.40586874,5515 -158702,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1,0,0.33024988,8210 -158717,CCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C,0,0.12977245,21152 -158718,Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)N2CCCC2C(=O)O)cc1,0,0.19865386,16093 -158721,Cc1cc(C)c2c(CC(=O)NCc3ccco3)coc2c1,0,0.34892,7418 -158734,COC(=O)Cn1cc(C(=O)OC)c2ccccc21,0,0.11393846,22021 -158744,CCN(CC)C(=O)Cc1cc(C(=O)O)c2ccccc2n1,0,0.2363784,13353 -158749,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.3228948,8510 -158750,Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.4098151,5413 -158765,C=CCc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1O,0,0.43152884,4811 -158773,COc1cccc(OC)c1C(=O)N1CCN(c2ccccn2)CC1,0,0.26609156,11449 -158786,CCCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.25029418,12447 -158821,CC1CN(S(=O)(=O)c2cccs2)CC(C)O1,0,0.22851439,13883 -158827,COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.22790523,13924 -158838,Cc1ccc(Cn2ncc3c(N4CCN(c5ccccc5C)CC4)ncnc32)cc1,0,0.45803136,4126 -158851,CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.31681365,8796 -158869,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)CC1,0,0.2738453,10981 -158889,CN(C)c1cccc(C(=O)NC2CCCCCC2)c1,0,0.23795147,13244 -158890,CCOc1ccc(C(C)C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.39220273,5922 -158892,CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N,0,0.25205892,12326 -158926,COCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.4484077,4376 -158980,CCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O,0,0.2838612,10406 -158983,C=CCNC(=O)CSc1ccc(Cl)cc1,0,0.23153384,13679 -158990,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,0,0.13932791,20520 -158991,Fc1ccccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.15450643,19465 -159014,CCOC(=O)C1CCCn2c1nc1sc3c(c1c2=O)CCCC3,0,0.24704431,12657 -159016,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3ccc(C)nc23)CC1,0,0.24043572,13078 -159032,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,0,0.35634774,7137 -159062,Cc1cccc(NC(=O)Nc2cc(C)on2)c1,0,0.19885802,16077 -159066,CN(C)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1,0,0.28152522,10532 -159071,O=C(Nc1ccon1)c1cccc(Cl)c1,0,0.27128106,11144 -159079,CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1,0,0.40896156,5438 -159080,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1,0,0.2664216,11423 -159112,CC1CCCN(C(=O)Cc2ccc(F)cc2)C1,0,0.12762713,21278 -159113,Cc1oc(C(=O)Nc2ccc(O)cc2)cc1COc1ccccc1,0,0.4801244,3623 -159118,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.38187942,6242 -159127,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,0,0.13213556,21002 -159157,CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21,0,0.55022866,2385 -159162,COC(=O)C1=C(C)Nc2ncnn2C1c1ccccn1,0,0.14403799,20207 -159166,COC(=O)C1(C(O)C(=O)c2ccc(C)cc2C)CCCCC1,0,0.20397402,15653 -159174,CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N,0,0.1387853,20556 -159183,O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCOCC3)ncc21,0,0.3652116,6839 -159185,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.12451965,21452 -159223,C=CCn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.20743343,15383 -159232,CC(NC(=O)C1CCC1)c1ccc(Cl)cc1,0,0.22701064,13993 -159245,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.20752865,15373 -159254,O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.12561919,21391 -159270,CCNC(=O)N1C(CC(=O)OCC)C(=O)NC2CCCCC21,0,0.07612927,23438 -159292,Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12,0,0.5291207,2697 -159310,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N,0,0.2633647,11632 -159317,COc1cccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)c1,0,0.07075736,23552 -159332,CCOC(=O)c1oc2cccc(OC(C)=O)c2c1C,0,0.42328227,5024 -159346,COC(=O)c1ccc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c1,0,0.20388281,15662 -159349,Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)s1,0,0.65052515,1175 -159360,O=C1c2ccccc2C2(c3ccccc3)NCCN12,0,0.4092033,5433 -159364,COc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1OC,0,0.45568186,4177 -159367,Nc1ncnc2c1ncn2CCOc1ccccc1,0,0.35863572,7057 -159395,Cc1ccc(-c2nc(N)n(C(=O)c3cccnc3)n2)cc1,0,0.19919008,16049 -159400,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.15364443,19529 -159404,O=C(Nc1ccc(Cl)cn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.41876933,5176 -159409,CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.28547198,10313 -159418,COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N,0,0.3074787,9216 -159440,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2C)cc1,0,0.20274128,15750 -159452,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.33822095,7868 -159475,Cc1cc(Oc2ccccc2)nc(OCC#N)n1,0,0.5337343,2622 -159483,CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3,0,0.52123165,2844 -159502,C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC,0,0.39220232,5923 -159505,C=CCN(CC=C)C(=O)c1ccncc1,0,0.37222525,6579 -159523,CC(C)=CC(=O)Nc1ccc2c(c1)OCO2,0,0.32457322,8439 -159537,Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.25337684,12244 -159540,O=C(Nc1ccc(Cl)cc1C(=O)NCC1CCCO1)c1ccco1,0,0.1999817,15986 -159595,CCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCC(=O)OCC)NC(=O)N1,0,0.11744282,21843 -159608,Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1,0,0.2516297,12365 -159628,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c1,0,0.50444025,3154 -159636,Cc1ccc(SC(C)c2nc(-c3ccncc3)no2)cc1,0,0.33654508,7938 -159668,COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1O,0,0.36939105,6686 -159678,CCC(Sc1ccccn1)C(=O)Nc1nnc(C)s1,0,0.22592184,14075 -159686,CCOc1ccc2nc(NS(C)(=O)=O)sc2c1,0,0.37851068,6350 -159691,Cc1ccc(SC(C)c2nc(-c3ccccc3)no2)cc1,0,0.35278013,7257 -159695,COC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,0,0.16956249,18340 -159696,Cc1nc(C)n(CC(O)COc2ccc3ccccc3c2)n1,0,0.24834444,12573 -159750,CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.4471259,4414 -159763,CC1CN(S(=O)(=O)Cc2ccccc2)CC(C)O1,0,0.195166,16374 -159777,COc1cccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1,0,0.54167956,2500 -159804,CCCc1[nH]nc2c1C(c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2,0,0.11803409,21807 -159827,CCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.3526332,7269 -159841,C=CCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.07566963,23443 -159847,Cc1cc(=O)n2[nH]c(COc3ccccc3)nc2n1,0,0.3130705,8964 -159858,CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1,0,0.3066495,9258 -159870,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccnc1,0,0.32241413,8536 -159875,COc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1OC,0,0.14655346,20020 -159891,Cc1cc(C)cc(OCCCC(=O)O)c1,0,0.21976459,14507 -159896,Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.19229196,16567 -159935,CC(=O)Nc1ccccc1Sc1ccccc1,0,0.31371665,8931 -159964,Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,0,0.4114101,5369 -159983,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)C1,0,0.3485425,7431 -159987,C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1,0,0.33280247,8084 -160014,Cc1c(C(=O)NC(C)c2ccncc2)oc2ccccc12,0,0.4189129,5168 -160018,CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1,0,0.2772247,10779 -160042,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O,0,0.25959098,11859 -160050,COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2N)cc1,0,0.08092166,23324 -160062,Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1,0,0.50728977,3102 -160068,Cc1cc(C(F)F)n2nc(C(=O)NCc3ccccc3F)nc2n1,0,0.23428547,13491 -160070,CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O,0,0.40901405,5436 -160086,CC1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC(C)O1,0,0.15665255,19313 -160139,COc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccncc2)cc1,0,0.18773189,16925 -160150,Nc1nncn1C(=O)c1c(Cl)cccc1Cl,0,0.21474355,14833 -160162,N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O,0,0.24418458,12850 -160184,O=C(CSCCO)Nc1cccc(C(F)(F)F)c1,0,0.07957239,23358 -160187,COCc1nc2ccccc2n1CCCOc1ccccc1,0,0.37843642,6353 -160190,CC(C)C(=O)Nc1cccc(C(=O)NC2CCSC2=O)c1,0,0.08514985,23198 -160209,N#Cc1nc(-c2cccs2)oc1N1CCOCC1,0,0.26097938,11778 -160210,CCOC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1,0,0.09962624,22686 -160237,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1OC,0,0.250314,12445 -160268,COc1cccc(S(=O)(=O)Nc2cccnc2)c1,0,0.19518071,16373 -160285,Nc1nncn1C(=O)c1cc(Br)ccc1Cl,0,0.26984805,11221 -160288,O=C(NCCCn1ccnc1)c1ccco1,0,0.2119379,15031 -160347,Cn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.18953887,16779 -160351,COc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1,0,0.2308168,13731 -160352,O=C(Cc1c(F)cccc1Cl)Nc1cccnc1,0,0.18984053,16754 -160359,CCCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.1833964,17252 -160363,Cc1cc(OCc2nc(-c3cccnc3)no2)c(C)cc1Br,0,0.4016309,5652 -160372,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cccc(C)c2)CC1,0,0.19450884,16409 -160378,COc1ccc(C2(C(=O)NC(C)C)CCCC2)cc1OC,0,0.19977066,16005 -160392,CC(=O)Nc1ccc(Cl)c(C(N)=O)c1,0,0.24665348,12682 -160404,Cc1ccccc1C(=O)N(C)Cc1ccccc1,0,0.24748883,12629 -160419,Cc1cc(N2CCOCC2)c2c(N)c(C)cc(C)c2n1,0,0.6228445,1457 -160431,CCOC(=O)c1cccc(NC(=O)Nc2cc(OC)ccc2OC)c1,0,0.19162455,16622 -160442,CS(=O)(=O)Nn1cnc2ccccc2c1=O,0,0.18202977,17370 -160464,COc1ccccc1OCCCn1cc(C#N)c2ccccc21,0,0.5814792,1943 -160510,CCOC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.13844743,20585 -160511,COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1,0,0.49956015,3251 -160529,Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)no1,0,0.29522076,9817 -160530,CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1,0,0.16486073,18717 -160548,COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1,0,0.30050927,9549 -160571,CCC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.2348585,13453 -160578,Cc1c(Cl)cccc1NC(=O)CN1CCN(CCO)CC1,0,0.188669,16851 -160605,O=C(CSCCO)Nc1ccc(C2CCCCC2)cc1,0,0.1175567,21837 -160608,O=C(NCCCn1ccnc1)C1CC(c2cccc(Br)c2)=NO1,0,0.3258786,8390 -160613,O=C(Nc1ccc(O)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.26900774,11265 -160615,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccncc1,0,0.2495218,12500 -160616,CC(=O)Nc1ccc(C(=O)CSc2nnc(C)o2)cc1,0,0.20055494,15941 -160636,CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1,0,0.18885164,16833 -160644,c1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1,0,0.4445495,4473 -160681,CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O,0,0.2895824,10106 -160723,N#Cc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1,0,0.34330264,7649 -160745,CNc1nc(C)nc(-n2nc(C)cc2C)n1,0,0.53681564,2567 -160756,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,0,0.44750595,4402 -160757,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1,0,0.15710711,19278 -160758,CS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.2290403,13836 -160765,COc1ccccc1NC(=O)C1CCCCC1,0,0.20756067,15370 -160795,CCn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21,0,0.3370097,7910 -160812,COc1cc(OC)cc(-c2nc(-c3ccccc3)no2)c1,0,0.3013345,9503 -160813,CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1,0,0.36483723,6852 -160849,CCOC(=O)NCc1ccc(Cl)c(Cl)c1,0,0.27292076,11030 -160901,COc1ccc(-n2c(/C=C(\C)O)nc(=O)c3c(C)cc(C)nc32)cc1,0,0.5413736,2503 -160914,CCc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1,0,0.36335146,6904 -160923,CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1N1CCCC1,0,0.19502732,16383 -160933,CC(=O)c1cc(C)ccc1OC(=O)c1cccnc1,0,0.22547016,14111 -160951,O=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2,0,0.3107425,9064 -160957,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2CCCCC2)c1,0,0.14385237,20221 -160975,Cc1cc(C)n2nc(-c3cccnc3)nc2n1,0,0.25198305,12333 -160988,O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NCc1ccco1,0,0.4131857,5312 -161015,CCSc1ccccc1C(=O)NCCCn1ccnc1,0,0.16085619,19023 -161030,O=C(NCCc1ccccc1)c1ncn[nH]1,0,0.23199764,13635 -161047,COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1,0,0.2984585,9664 -161048,COc1cccc(NC(=O)CSc2nnc(C)s2)c1,0,0.16215417,18925 -161086,CCCCC12CNCC(C)(CNC1)C2=O,0,0.180307,17503 -161087,Cc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.19728611,16193 -161125,CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.22106808,14422 -161131,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.18979278,16761 -161151,O=C(c1ccc2ccccc2c1)N1CCN(c2ccccc2)CC1,0,0.32685658,8349 -161159,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)no1,0,0.09826026,22749 -161169,CC(C)(C)c1ccc(C(=O)Nc2nonc2-c2nc3ccccc3[nH]2)cc1,0,0.69174105,838 -161178,COC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C,0,0.2562285,12074 -161186,Cc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)no1,0,0.44693705,4420 -161190,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1,0,0.29130873,10031 -161207,CSc1nc(C)c(Oc2ccccc2)c(=O)n1C,0,0.16511826,18695 -161227,CCOc1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.18476537,17151 -161231,CCC(Oc1ccccc1)C(=O)N1CC(C)CC(C)C1,0,0.14902008,19847 -161237,Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.27282974,11042 -161269,CCSCc1nnc(SCC(=O)Nc2cccc(SC)c2)n1C,0,0.120589904,21655 -161275,CCCC(=O)Nc1nnc(COC)s1,0,0.2309035,13725 -161289,Cc1ccc(C(=O)n2cnnc2N)cc1C,0,0.23321606,13565 -161335,CSc1ncc(Cl)c(C(=O)Nc2nnc(SC)s2)n1,0,0.40123975,5666 -161348,O=c1c2ccccc2nc2n1CCS2,0,0.23559159,13398 -161359,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.18419878,17194 -161363,CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC,0,0.39326608,5893 -161367,O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2,0,0.3496816,7389 -161393,O=C(NCc1ccco1)C1(c2ccccc2)CCCC1,0,0.25207582,12324 -161398,Cc1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)no1,0,0.24671616,12678 -161401,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1,0,0.16394036,18786 -161409,CSc1ccc(C(=S)N2CCN(CCO)CC2)cc1,0,0.3162881,8827 -161463,Cc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1,0,0.22233352,14329 -161474,CCc1ccc2oc(-c3ccc(N)cc3)nc2c1,0,0.43067643,4830 -161482,Cc1csc(SCC(=O)Nc2ccccn2)n1,0,0.1833071,17261 -161488,CCc1noc(C)c1C(=O)Nc1ncc(C)s1,0,0.32423934,8449 -161497,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.26916483,11258 -161503,CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO,0,0.45454422,4216 -161512,CSc1nnc(-c2ccccc2Cl)n1N,0,0.20484737,15585 -161565,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1,0,0.39751372,5776 -161569,CCOC(=O)C1CCCN(C(=O)c2cccs2)C1,0,0.22423886,14205 -161577,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1,0,0.15068665,19724 -161580,O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCc2ccccc21,0,0.19723642,16195 -161585,Fc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.2654492,11491 -161587,COc1ccccc1C(=O)NCCNC(=O)c1ccco1,0,0.19098051,16670 -161621,CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1,0,0.46374777,3984 -161626,N#Cc1c[nH]n2c(=O)cc(Cc3ccccc3)nc12,0,0.3474287,7483 -161628,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)n2ncnc2N1,0,0.38815016,6049 -161642,COc1ccc(OC)c(NC(=O)CSc2ccccc2)c1,0,0.2715621,11123 -161653,N#Cc1nc(COc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.39251956,5911 -161671,O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl,0,0.38968217,6011 -161678,COc1ccccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.23010734,13777 -161683,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCOCC1,0,0.075436674,23451 -161702,COC(=O)C1=C(C)Nc2ncnn2C1c1ccco1,0,0.2109349,15120 -161713,O=C(O)COc1cccc(NC(=O)C2CCCO2)c1,0,0.14754955,19948 -161728,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,0,0.20226027,15791 -161734,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccncc2)CC1,0,0.2517721,12356 -161737,O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1,0,0.29046804,10071 -161745,CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.17201026,18135 -161763,COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O,0,0.06308076,23653 -161774,Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1,0,0.2832064,10442 -161775,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.07731779,23409 -161795,CCOC(=O)NCC(C)(C)CNC(=O)OCC,0,0.16546226,18667 -161831,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26325306,11639 -161832,CCOc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.15609787,19356 -161847,Cn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.30395553,9381 -161871,Clc1ccc(COn2nnc3ccccc32)c(Cl)c1,0,0.32416123,8458 -161886,CCCN1CCC(NC(=O)CC#N)CC1,0,0.25976264,11850 -161890,O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1,0,0.20709753,15412 -161962,COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1OC,0,0.32373548,8477 -161967,COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl,0,0.57495254,2033 -162004,Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1,0,0.22464292,14179 -162023,COc1ccccc1C(=O)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.41152832,5364 -162067,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.19307858,16516 -162068,N#CCSc1nnc2ccc3ccccc3n12,0,0.25055566,12431 -162083,CS(=O)(=O)Nc1ccc2c(c1)C(=O)OC2,0,0.23108874,13710 -162084,COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.20333019,15700 -162085,CCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.39876193,5731 -162114,C=CCn1c(=O)n(CC=C)c2c(C)cc(C)cc21,0,0.4265522,4937 -162115,CC1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1,0,0.1518478,19647 -162137,CCCCn1c(Cc2ccccc2)n[nH]c1=S,0,0.17577487,17846 -162149,CCOC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.13253157,20971 -162168,COc1ccc(Cl)cc1-c1nc(-c2ccncc2)no1,0,0.23855326,13209 -162171,COc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,1,0.19759208,16170 -162205,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(N)=O)ccc2C)c1,0,0.3017181,9490 -162215,N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1,0,0.58215874,1935 -162278,NC(=O)C1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.29419458,9871 -162288,Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1,0,0.34057003,7775 -162300,O=S(=O)(NCc1ccccc1Br)c1cccs1,0,0.22656494,14033 -162324,CC1=C(C)CC(C(=O)Nc2cccc(Cl)c2)C(C(=O)O)C1,0,0.27275652,11050 -162347,CCOc1ccccc1NC(=O)Cc1ccccc1OC,0,0.27346638,11003 -162370,COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c1,0,0.15835026,19188 -162385,Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1,0,0.7169779,679 -162413,CC(C)CCSc1nc(N)c(C#N)cc1C#N,0,0.26942718,11242 -162414,COCCNC(=O)CCCCCN1C(=O)CCC1=O,0,0.07495201,23467 -162428,COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1,0,0.35842925,7069 -162442,O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.41246438,5338 -162458,CCOc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1,0,0.25262862,12294 -162459,CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1,0,0.58184457,1940 -162464,COc1ccc(OC)c(NC(=O)CSc2nnc(N)s2)c1,0,0.16130836,18983 -162483,CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.22903138,13837 -162493,CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1,0,0.27498752,10904 -162512,O=C(O)C1CC(c2cccc(Br)c2)=NO1,0,0.31844354,8701 -162536,O=C(COc1ccc(F)cc1)NCC1CCCO1,0,0.13741447,20647 -162542,CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1,0,0.34230897,7697 -162547,COc1cccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)c1,0,0.34343752,7643 -162549,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O,0,0.5767289,2001 -162552,Cc1ccc(NC(=O)CCC(=O)O)cc1F,0,0.11124247,22162 -162583,CCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccc(C)c(C)c1,0,0.28097835,10569 -162604,Cc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1,0,0.36156592,6952 -162605,CCC(=O)Nc1cc(C(C)C)c(O)cc1C,0,0.26474822,11525 -162613,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1,0,0.20574881,15520 -162668,CCCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCCC,0,0.14786285,19921 -162670,O=C1CC2(CCCCC2)Oc2ccccc21,0,0.3013217,9504 -162679,O=C1CC2(CCCC2)Oc2ccccc21,0,0.3013217,9505 -162682,O=C1CC2(CCCCCC2)Oc2ccccc21,0,0.3013217,9506 -162728,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C,0,0.42059925,5113 -162738,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1,0,0.3129867,8968 -162740,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.3460848,7551 -162754,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.21001346,15179 -162757,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(C)=O)[C@H]1C,0,0.09387431,22915 -162764,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.24785914,12608 -162773,CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.1655179,18660 -162777,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.25769755,11982 -162798,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.26584646,11465 -162812,COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C,0,0.1054231,22417 -162832,CCOC(=O)CN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.11412141,22012 -162834,COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccccc1,0,0.3354989,7982 -162850,COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1,0,0.11878192,21764 -162875,c1ccc(-c2nnc(C3CC(c4ccncc4)=NO3)o2)cc1,0,0.39910883,5716 -162878,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.24917418,12518 -162886,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.68796355,867 -162888,NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.2638708,11595 -162889,N=C(N)c1ccccc1,0,0.29893053,9626 -162894,COc1cc2c(CCNC(C)=O)c[nH]c2cc1O,0,0.3164712,8814 -162925,CC(=O)NCCc1c[nH]c2ccc(O)cc12,0,0.44675338,4426 -162927,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0,0.27804628,10732 -162938,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl,0,0.1465977,20016 -162979,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc2c(c1)OCO2,0,0.08891402,23077 -163006,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1,0,0.44802362,4385 -163007,CCCCN1C(=O)NC(c2ccc(OC)cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.22880225,13859 -163010,O=C(OCc1ccccc1)/C(=C(\O)c1c(Cl)cccc1Cl)c1ccccn1,0,0.39462596,5859 -163033,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.13366768,20898 -163042,Cc1cccc2sc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)nc12,0,0.35954198,7031 -163045,CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1,0,0.34115583,7746 -163063,Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)NCC2CCCO2)cc1,0,0.16269256,18886 -163077,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br,0,0.15984915,19090 -163078,Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)c1,0,0.26387015,11596 -163084,Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nnc(N5CCCC5=O)s4)CC3)CC2)c1,0,0.16513176,18693 -163086,CCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2c1=O,0,0.31755298,8751 -163087,CCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.24937788,12504 -163097,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.17609492,17825 -163100,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N12,0,0.17251997,18101 -163106,COc1ccc(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.25274625,12288 -163129,CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.24412291,12851 -163134,COC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.14021522,20461 -163155,O=C(NCC1CC1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC1CC1,0,0.107958384,22314 -163168,C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.121393226,21607 -163174,Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.64822114,1204 -163179,Cc1ccc(CNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2C)o1,0,0.1954961,16347 -163191,CC(C)C[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.12639493,21348 -163194,O=S(=O)(c1ccccc1)[C@@]1(c2ccc(Br)cc2)C[C@@H]2ON=C(c3ccccc3)[C@@H]2C1,0,0.5239421,2790 -163222,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2ccccc2)N(C)C31,0,0.19878957,16084 -163228,N#CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.5238586,2793 -163247,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.1256262,21389 -163255,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(OC)cc4)C(=O)N23)cc1,0,0.16539893,18672 -163264,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.13251412,20973 -163270,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(OC)c1,0,0.24931055,12509 -163276,O=c1c(Oc2ccccc2)coc2cc(O)cc(O)c12,0,0.5800966,1962 -163277,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)O[C@H]1C,0,0.32402003,8467 -163288,CC(C)=CCc1c(O)cc2c(=O)c3ccc(O)cc3oc2c1O,0,0.6670018,1022 -163291,C=CC[C@@]12C=C(OC)C(=O)C(OC)=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.3693421,6688 -163306,CC(=O)Oc1ccc(-c2cc3c(OC(C)=O)cc(OC(C)=O)cc3oc2=O)cc1,0,0.5784032,1981 -163317,COCOc1ccc(-c2cc(=O)c3c(O)cc(OCOC)cc3o2)cc1,0,0.56260544,2203 -163320,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](OC(C)=O)C1[C@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2OC(C)=O,0,0.17733824,17726 -163352,C=CC12CN(C)[C@@H]3C4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,0,0.2370565,13310 -163355,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@@H]14,0,0.20094708,15901 -163381,CC(O)[C@H]1CNCCN1CCc1cccc2ccccc12,0,0.18583237,17077 -163420,CCCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.40992048,5409 -163428,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.24350503,12884 -163448,Cc1cc(C)cc(SCc2noc(C(=O)NCCC(C)C)c2C(=O)NCCC(C)C)c1,0,0.13139756,21053 -163450,O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1,0,0.7000549,788 -163473,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(O)c2)c1,0,0.44374272,4494 -163475,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2O)c1,0,0.46965998,3831 -163481,COc1ccc(OC)c(NC(=O)Nc2ccc3[nH]ccc3c2)c1,0,0.47495317,3732 -163498,COC(=O)c1c(C)cc(O)c(C=O)c1O,0,0.6846987,884 -163506,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)[C@@H]2C1,0,0.20860168,15286 -163541,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC,0,0.13534354,20796 -163562,COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc(OC)c1OC,0,0.20831002,15308 -163569,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0,0.33684134,7919 -163575,CC(=O)Oc1ccccc1C(=O)O,0,0.21530981,14797 -163607,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,0,0.1969508,16223 -163610,NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1,0,0.3378559,7880 -163635,Cc1cc(CNC(=O)C2(C(F)(F)F)CC(CCCO)CCCO2)nn1C,0,0.073372535,23497 -163651,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1,0,0.23720492,13301 -163662,COCCNC(=O)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.15135701,19678 -163720,CC1CC(C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1,0,0.33208022,8120 -163722,COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)c(OC)cc4OC)CC(=O)N3C2)c(OC)c1,0,0.46453056,3962 -163730,COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1,1,0.9607094,14 -163731,COCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.88029385,110 -163732,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ncccn2)cc1OC,0,0.19238663,16560 -163747,O=C(NCc1ccccn1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.16077116,19029 -163751,COCCNC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.18415119,17197 -163761,COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1,1,0.7001355,786 -163770,CCOC(=O)C1Nc2c(F)cc(C)cc2C2c3ccccc3CC12,0,0.57874596,1978 -163782,O=C(NCCc1nc(-c2ccccc2Cl)no1)c1ccccc1,0,0.21008494,15176 -163786,CCOc1cc2c(C#N)c(N(CC)CC)nc(N)c2c(N)n1,0,0.4565826,4156 -163803,CC(C)(C)c1ccc(C2=CC(c3ccccc3F)n3ncnc3N2)cc1,0,0.48851666,3468 -163805,O=C(NCCc1nc(-c2ccccc2)no1)c1ccccc1,0,0.15991415,19084 -163812,COC(=O)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.12938993,21171 -163819,CCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2c3ccccc3CC12,0,0.44786662,4389 -163821,Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1,0,0.32557097,8402 -163870,CC(Sc1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.37412018,6505 -163883,COc1cnn(-c2cccc(Cl)c2)c(=O)c1Cl,0,0.39422596,5866 -163887,CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.18708202,16973 -163908,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Cl,0,0.23462002,13469 -163911,COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.19230422,16565 -163915,COc1cccc(OC)c1C(=O)NCCc1ccccc1,0,0.2618131,11721 -163916,O=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.22533146,14125 -163936,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1,0,0.29963797,9584 -163938,O=C(NCc1ccc2c(c1)OCO2)c1ccccc1Cl,0,0.20882049,15274 -163941,O=[N+]([O-])c1ccc(-c2cn3ccccc3n2)cc1,0,0.25443426,12181 -163947,COc1cc(OC)cc(C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.46739867,3885 -163952,Cc1ccc(C(C)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,0,0.6789447,922 -163957,O=[N+]([O-])CC(c1ccccc1)c1c[nH]c2ccccc12,0,0.49153575,3413 -163964,CC(NC(=O)c1cccs1)c1ccccc1,0,0.28094012,10574 -163972,COc1cc2c(cc1OC)C(c1cc(Br)ccc1O)N(C(C)=O)CC2,0,0.58468264,1895 -163977,CC(=O)Nc1c(Cl)cnn(-c2ccccc2)c1=O,0,0.25502717,12145 -163985,Cn1c2c(c(=O)n1-c1ccccc1)CSCC2,0,0.16785635,18477 -163995,CCOC(=O)c1ccc(NC(=O)c2ccnn2C)cc1,0,0.141487,20387 -164016,N/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1,0,0.43912083,4614 -164049,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)n1,0,0.14956121,19802 -164064,OCc1nc2ccccc2n1CCOc1ccccc1,0,0.37878463,6344 -164065,CC(C)(C)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.17731835,17728 -164080,O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)Nc2ccccc2O)c1,0,0.24431038,12835 -164088,O=[N+]([O-])c1cccc(-c2nnnn2-c2cccc(F)c2)c1,0,0.6290285,1399 -164126,O=C(NCc1ccccn1)Nc1ccc(Cl)cc1,0,0.2564923,12056 -164137,COc1cc(/C=N/NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc(OC)c1O,0,0.8548252,160 -164146,CC(NC(=O)c1cccc(F)c1)C1CC2CCC1C2,0,0.12032572,21675 -164147,CCC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.33243114,8108 -164156,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1,0,0.5327956,2642 -164159,O=C(Nn1cnnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.26311952,11647 -164168,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.517101,2923 -164177,COc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.22306393,14293 -164191,Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1,0,0.27929,10670 -164195,Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)cc1,0,0.1664,18589 -164227,CCC1(O)CC(c2ccccc2)=NN1C(=O)c1ccccc1F,0,0.4403923,4584 -164234,O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.24201213,12982 -164245,O=C(NCCCc1ccccc1)C1CC1,0,0.22101976,14425 -164248,CC(C)(C)c1csc(NC(=O)c2cccnc2Cl)n1,0,0.27784213,10746 -164278,CC(=O)n1nc(-c2ccccc2)cc1-c1ccccc1,0,0.29426175,9866 -164286,O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.2377705,13261 -164288,Brc1cccc(CNn2cnnc2)c1,0,0.20020886,15964 -164306,COC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.27088627,11163 -164310,Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(C)ccn3)c2)c1,0,0.47434986,3743 -164314,CCc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.39859232,5737 -164327,COc1ccccc1C1=NCc2nnc(CSC)n2-c2ccc(Cl)cc21,0,0.34593245,7554 -164356,CSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.35508734,7184 -164360,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1F,0,0.1673135,18524 -164361,Cc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(C)c1,0,0.35377946,7222 -164374,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(F)c1,0,0.18023385,17508 -164429,COc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.20440106,15624 -164437,Cc1ccccc1C(=O)NCCCNC(=O)c1ccccc1C,0,0.32759926,8316 -164464,O=C(O)c1cccnc1C(=O)c1ccccc1,0,0.16801086,18463 -164489,Cc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1,0,0.25236917,12308 -164509,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,0,0.2703277,11197 -164512,CC(=O)Nc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1,0,0.7181687,671 -164520,COc1ccc2oc(C)c(C(=O)c3ccccc3)c2c1,0,0.64745855,1211 -164523,COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.31506175,8873 -164526,C[C@]12CCC3c4ccc(O)cc4CCC3C1CC/C2=N\N,0,0.47954577,3639 -164534,Cc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.3449634,7592 -164546,Cc1ccc(C(=O)NCCCn2ccnc2)cc1C,0,0.2429108,12918 -164572,Cc1ccccc1NC(=O)NCc1ccccn1,0,0.19449992,16411 -164589,COc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.71365416,696 -164642,Cc1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.24472523,12810 -164645,COc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1,0,0.68081945,900 -164646,Cc1ccc(C(C)NC(=O)c2cccnc2)cc1,0,0.23006263,13779 -164664,CC(/C=N/NC(=O)c1ccccc1C)=C\c1ccccc1,0,0.66255504,1068 -164671,O=C(N/N=C/c1ccoc1)c1cccc(OC(F)(F)C(F)F)c1,0,0.34912395,7412 -164684,CCOC(=O)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.1463564,20039 -164705,O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1Br,0,0.26260942,11679 -164706,CC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.6901346,844 -164710,CCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Cl,0,0.49767798,3291 -164718,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1,0,0.5364061,2575 -164721,CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,0,0.14338216,20265 -164728,Cc1ccccc1C(=O)Oc1cccc2c(O)cccc12,0,0.66948146,1005 -164748,COc1cc(/C=C2/CC(C)OC2=O)c([N+](=O)[O-])cc1OC,0,0.6182195,1507 -164767,O=C(C1CC1)N1CCN(Cc2ccccc2)CC1,0,0.2326074,13598 -164773,CSc1ccc(C2NN=C(c3ccccc3)S2)cc1,0,0.33183667,8130 -164792,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc2c1OCO2,0,0.32843888,8285 -164822,CCS(=O)(=O)NCc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.23973082,13139 -164831,Cc1cc(N=Nc2ccc3ccccc3c2)ccc1O,0,0.7067709,737 -164847,CC(CNC(=O)c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1[N+](=O)[O-],0,0.3306439,8195 -164850,CCCCn1c(=O)cc(C)n(-c2ccccc2)c1=O,0,0.26803216,11322 -164882,OCc1ccc(N=Nc2ccccc2)cc1,0,0.42030427,5123 -164887,Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)O)cc1,0,0.32803655,8299 -164892,CCCOc1ccc2ccccc2c1/C=C1\SC(=O)NC1=O,0,0.70382047,757 -164917,O=C(Nc1csc(Cl)c1)c1ccccc1,0,0.2680486,11320 -164948,Cc1nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2s1,0,0.44930285,4348 -164952,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)n1,0,0.45232224,4276 -164996,N#C/C(=C/c1cccnc1)c1ccccc1,0,0.52801025,2717 -165004,Cn1c(=O)c(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c(O)c2ccccc21,0,0.49481368,3350 -165008,O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1,0,0.11620525,21918 -165014,CN(C)c1ccc(CNCc2cccnc2)cc1,0,0.30693376,9242 -165050,COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1,0,0.37131757,6617 -165061,Cc1ccc(C#N)c(SCc2cccc(Br)c2)n1,0,0.52451086,2778 -165070,Cc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1,0,0.37843573,6354 -165089,C/C(=N\OC(=O)Nc1ccccc1)c1ccc(C)cc1,0,0.32790607,8304 -165103,CCOC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.3742342,6502 -165125,Cc1ccc(C(C)NC(=O)c2cccs2)cc1,0,0.25569457,12104 -165126,O=C(CCC(=O)c1ccccc1)Nc1ccccc1,0,0.22600345,14070 -165127,CC(NS(=O)(=O)c1ccccc1)C1CC2CCC1C2,0,0.1806626,17476 -165130,CNc1cc(=O)n(C)c(=O)n1-c1ccccc1,0,0.30437422,9356 -165157,CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.46558577,3937 -165161,COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1OC(C)=O,0,0.46701398,3896 -165171,Cc1csc(NC(=O)c2cccnc2Cl)n1,0,0.2788643,10690 -165172,COc1ccc(CCC(=O)NCCOc2ccccc2Cl)cc1,0,0.23097716,13721 -165182,C/C(=N\NC(=O)C1CC1)c1ccc(C)cc1C,0,0.34125373,7741 -165199,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccccc1,0,0.2515625,12370 -165202,N#Cc1ncc(Cc2ccccc2)nc1C#N,0,0.37838927,6355 -165232,Cc1nc2ccccc2cc1C(=O)NCc1ccccc1,0,0.18300852,17284 -165237,Oc1cccc2c3c(oc12)CCCC3,0,0.31988567,8643 -165255,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC)cc1,0,0.59864235,1728 -165278,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,0,0.37687945,6415 -165280,CC(C)(C)c1cc(/C=N/n2cncn2)cc(C(C)(C)C)c1O,0,0.37456894,6493 -165283,Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1,0,0.40155578,5657 -165284,Cc1[nH][nH]c(=O)c1N=Nc1ccc(Br)c(Cl)c1,0,0.38513824,6153 -165297,Nc1nc(Cl)cc(=O)n1Cc1ccc(Cl)cc1,0,0.43104693,4823 -165320,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1,0,0.48727664,3484 -165341,Cc1cc(Br)cc(C=Nc2ccc(N3CCOCC3)cc2)c1O,0,0.5185691,2891 -165354,CC1CCC2[C@@H](C)C(=O)OC3O[C@]4(C)CCC1C32OO4,0,0.330255,8209 -165360,COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.1922257,16576 -165365,CCOc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.25085273,12418 -165395,CCOc1ccccc1C(=O)Nc1cccc2cccnc12,0,0.5395862,2530 -165397,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.15614857,19352 -165407,COc1ccccc1CNc1cncnc1,0,0.18724875,16959 -165420,NS(=O)(=O)c1cnccc1Nc1cccc(F)c1,0,0.2876021,10206 -165490,Cc1cc(Nc2ccccc2)cc(=O)n1C,0,0.40578857,5517 -165499,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,0,0.11374782,22031 -165568,CCOC(=O)C1(CCOc2ccccc2)CCN(CC(O)CO)CC1,0,0.2572819,12003 -165572,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC,0,0.3673986,6768 -165577,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1,0,0.60565674,1642 -165582,COc1cc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)cc(Cl)c1O,0,0.44452584,4474 -165600,O=CN1CCN(C(=O)CC(c2ccccc2)c2cc(Br)ccc2O)CC1,0,0.2891633,10130 -165606,Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.27287155,11038 -165607,CN(c1ccccc1C(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O,0,0.5001811,3243 -165611,CCC(C(=O)Nc1ccc([N+](=O)[O-])cn1)c1ccccc1,0,0.25139487,12387 -165656,COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.31418142,8906 -165657,CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1,0,0.48989952,3449 -165662,COc1cc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c(OC)cc1Cl,0,0.336821,7921 -165667,COc1ccccc1C(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.4657232,3933 -165669,Cc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O,0,0.07300094,23508 -165682,OCCC1CN(Cc2cc(F)ccc2F)CCN1CCCc1ccccc1,0,0.20852178,15289 -165684,O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)NC1CC1,0,0.29437572,9857 -165694,COc1ccc(N2CCN(C3CCCN(Cc4cccc(C(C)=O)c4)C3)CC2)cc1,0,0.2142857,14867 -165706,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.27340063,11005 -165707,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1,0,0.19285634,16531 -165720,COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3OC)CC2)CC1,0,0.17026079,18283 -165744,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12,0,0.48940253,3456 -165746,O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.18991892,16750 -165749,COC(=O)c1ccccc1NC(=S)N1CCOCC1,0,0.098890655,22718 -165774,CC(=O)Nc1ccccc1NC(=O)c1ccccc1-c1ccccc1,0,0.4230256,5034 -165833,O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1[N+](=O)[O-],0,0.40851375,5454 -165838,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1,0,0.12097938,21635 -165840,NC(=O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1,0,0.34459832,7610 -165855,OCCC1CN(Cc2ccccc2O)CCN1CCCc1ccccc1,0,0.26178244,11724 -165894,Cc1cc(C)nc(NC(=O)c2ccc(Cl)s2)n1,0,0.4407476,4578 -165904,CCOC(=O)c1ccc(OCCOc2cccc(C)c2)cc1,0,0.2729998,11022 -165911,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.1661015,18618 -165929,CN1C(c2ccccc2)CC(=NO)CC1c1ccccc1,0,0.320073,8633 -165935,O=C(c1c(F)cccc1F)N(C1CCCCC1)C1CCCCC1,0,0.29208863,9985 -165942,Cc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1,0,0.58423096,1901 -165948,CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Br)cc2)CC1,0,0.18783484,16917 -165989,COc1cc(Br)cc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.28930482,10124 -165998,S=c1[nH]nc(-c2ccccc2Br)n1Cc1ccccc1,0,0.40959463,5423 -166008,CC(C)=CCN1CCN(CCCc2ccccc2)CC1CCO,0,0.21722169,14665 -166009,COc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2,0,0.6937426,826 -166011,CN(/N=C/c1ccccc1O)C(=S)c1ccccc1,0,0.82013637,245 -166012,CCc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.3560436,7144 -166030,COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,0,0.5092381,3077 -166039,CCOc1ccccc1OCC(=O)Oc1ccc(C)c(C)c1,0,0.3443312,7617 -166046,COCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.22252427,14321 -166051,CC(=O)c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.3601194,7006 -166059,O=C(O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1,0,0.1765582,17786 -166084,Cn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21,0,0.39571413,5828 -166094,O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nc[nH]c2c1,0,0.491403,3414 -166095,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1,0,0.23765817,13268 -166107,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1,0,0.20737563,15390 -166112,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.20515677,15559 -166130,CC(=O)c1cccc(NC(=O)N(c2ccccc2)c2ccccc2)c1,0,0.2491106,12524 -166134,COc1ccccc1N1C(=O)S/C(=C\c2ccc(C)s2)C1=O,0,0.6752494,960 -166135,CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.37473547,6490 -166162,OCCC1CN(Cc2cccc(F)c2F)CCN1CCc1ccccc1,0,0.09240312,22954 -166168,COC(=O)c1ccc(-c2nc(CN3CCN(Cc4cccc(C)c4)CC3)c(C)o2)cc1,0,0.24788433,12605 -166169,COC(=O)CCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.1103337,22198 -166177,COc1ccc(-c2noc(CN(C)Cc3ccccc3)n2)cc1,0,0.19229047,16568 -166192,C=Cc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.27672303,10808 -166207,CCCS(=O)(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.33798915,7876 -166221,CCOc1ccccc1CN1CCN(CC2CC2)CC1CCO,0,0.14503796,20129 -166222,COC(=O)CN(C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.061302647,23667 -166226,O=S(=O)(c1ccc(Br)c2ccccc12)N1CCOCC1,0,0.32509843,8419 -166235,Cc1ccc2oc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c(C)c2c1,0,0.57725525,1998 -166246,CSCC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.2802348,10612 -166248,CC(C)CN1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.24590902,12737 -166259,COc1ccc(F)c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1,0,0.26172036,11731 -166266,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CCC(C)=O,0,0.2027304,15752 -166268,CC#CC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.20891884,15266 -166269,CCOc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.29955596,9590 -166310,O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12,0,0.38640404,6114 -166312,CCOCCOc1cccc(C(=O)NC(C)c2ccc3ccccc3c2)c1,0,0.41115835,5380 -166316,CCN(CC)CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.23784855,13254 -166319,COc1ccc(O)c(CN2CCCC(N3CCN(c4ccccc4OC)CC3)C2)c1,0,0.37631658,6433 -166338,COc1ccc(CCN(C)C2CCCN(C(=O)CCSC)C2)cc1OC,0,0.16227277,18916 -166343,O=c1nc(-c2ccccc2)c2cc(SC(F)F)ccc2[nH]1,0,0.66569346,1035 -166347,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1,0,0.20515245,15561 -166351,Cc1ccc2[nH]c(CN3CCN(C)C(CCO)C3)c(C)c2c1,0,0.32567233,8400 -166354,CCOc1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC,0,0.45440388,4220 -166378,O=C(CCC1CCN(Cc2ccccc2Cl)CC1)NC1CC1,0,0.20673165,15443 -166393,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,0,0.3605985,6987 -166394,CSCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.1149171,21974 -166395,Cc1ccccc1CN1CCN(Cc2ccc3cccc(F)c3n2)CC1CCO,0,0.27387354,10979 -166403,COCC(=O)N(C)CC1CCCN(CCc2ccccc2OC)C1,0,0.1889916,16819 -166404,CN(Cc1ccccc1O)CC1CCCN(CCc2ccc(Cl)cc2)C1,0,0.27465755,10930 -166425,COc1cc(C(=O)NCCCOC(C)C)ccc1OC1CCN(C(C)=O)CC1,0,0.08855479,23091 -166427,COc1ccc(CCN2CCCC(CN(C)Cc3cc(Cl)c(O)c(OC)c3)C2)cc1,0,0.47533244,3723 -166431,O=C(NC1CCCN(Cc2ccccc2F)C1)C1CCC1,0,0.16286165,18875 -166438,COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.12732106,21293 -166442,COc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)c(C)c1C,0,0.25410032,12199 -166461,OCCC1CN(C2CCC2)CCN1Cc1ccc(F)c(F)c1,0,0.15856397,19173 -166470,COc1ccccc1N1CCN(C2CCCN(Cc3cccc(O)c3)C2)CC1,0,0.24856918,12557 -166476,COc1ccc(N2CCN(C3CCCN(Cc4cccc(C)c4)C3)CC2)cc1,0,0.2843254,10376 -166477,COC(=O)CN(C)C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.107535824,22332 -166483,COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4)C3)CC2)cc1,0,0.24962327,12495 -166492,COc1cc(Cl)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O,0,0.3756567,6457 -166501,COc1ccc2[nH]c(CN3CCN(CC=C(C)C)C(CCO)C3)c(C)c2c1,0,0.4598632,4078 -166533,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(F)c(OC)c3)C2)cc1,0,0.2815577,10528 -166537,Cc1cccc(Cc2nnc(CCC(=O)N(C)CCc3ccccc3)o2)c1,0,0.1360032,20738 -166575,CCOC(=O)CCNC(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.06542207,23630 -166614,Cc1ccccc1CC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1,0,0.25248447,12303 -166630,CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.3818617,6244 -166633,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1,0,0.73173034,600 -166639,COc1cc(C(=O)N(C)C2CCCCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.10003246,22670 -166653,O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12,0,0.3411029,7750 -166655,CCOC(=O)CNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.34820473,7451 -166665,CC(=O)c1cccc(CN2CCCC(N3CCN(c4ccccc4F)CC3)C2)c1,0,0.18779396,16919 -166710,COc1cc(Cl)c(CN2CCCC(CO)(Cc3ccccc3)C2)cc1OC,0,0.27289042,11034 -166716,O=C(CCC(F)(F)F)N1CCC(CO)(CCc2ccccc2)CC1,0,0.25281277,12285 -166728,CN(C)C(=O)CCC(=O)N(C)CC1CCCN(CCc2ccc(F)cc2)C1,0,0.14799508,19908 -166732,COc1ccc(C(=O)C2CCCN(Cc3c(F)ccc(F)c3F)C2)c(OC)c1,0,0.11984243,21708 -166735,COc1cccc(-c2cc(CC3(O)CCN(CCCc4ccccc4)CC3)on2)c1,0,0.37527692,6476 -166746,COc1cccc(CC(=O)NC2CCCN(Cc3ccccc3F)C2)c1,0,0.19189107,16600 -166757,COc1ccccc1CN1CCCC(C(=O)c2ccccc2OC)C1,0,0.24694933,12666 -166772,O=C(Nc1ccccc1Cl)c1cc(=O)c2ccccc2o1,0,0.4473872,4407 -166795,COc1cccc(C(=O)NCCCNC(=O)c2cccc(OC)c2)c1,0,0.27696374,10792 -166802,Cc1cc(Cc2ccc([N+](=O)[O-])cc2)c(C)cn1,0,0.32967582,8229 -166812,COc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1OC,0,0.28497976,10345 -166818,O=C(Cc1ccc2ccccc2c1)Nc1ccccc1Br,0,0.45362747,4238 -166825,CC(NC(=O)c1ccccc1[N+](=O)[O-])C1CC2CCC1C2,0,0.22170529,14384 -166857,COc1ccc(CC(C)NCCc2ccc(OC)c(OC)c2)cc1,0,0.38617453,6119 -166867,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(N)(=O)=O,0,0.40707934,5491 -166871,O=C(COc1cccc([N+](=O)[O-])c1)NN1C(=O)c2ccccc2C1=O,0,0.21167931,15045 -166874,COc1ccc(CC(C)Nc2cccc(F)c2)cc1,0,0.25680602,12028 -166877,Cc1ccc(OCCN2CCOCC2)cc1C,0,0.28329602,10438 -166892,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C)ccn2)cc1,0,0.4930036,3388 -166894,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl,0,0.24615917,12722 -166905,O=C(CNc1cccc(Cl)c1)c1ccc(Br)cc1,0,0.3240529,8465 -166908,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(C)=O,0,0.32698104,8343 -166913,O=C(O)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.06551678,23628 -166919,COc1cc(CN2CCCC(C)C2)ccc1OCc1ccccc1,0,0.2648305,11519 -166922,CC1(C)C(Cl)C(=O)C(C(=O)c2ccccc2)C(=O)C1Cl,0,0.2985008,9662 -166930,Cc1ccc(C)c(CN2CCN(c3ncccn3)CC2)c1,0,0.25942895,11870 -166947,COc1ccc(N=Nc2c(-c3ccc(OC)cc3)[nH]oc2=O)cc1,0,0.35795933,7087 -166961,O=C(NCCCCc1ccccc1)c1ccc(Br)cc1,0,0.28725114,10219 -166963,Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1,0,0.28721336,10223 -166964,Cc1oc2c(Cl)c(Cl)c(O)c(CN(C)C)c2c1C(=O)c1ccc(Cl)cc1,0,0.7011991,780 -166972,O=C(Nc1ccccc1O)c1ccc(C(=O)c2ccccc2)o1,0,0.59916174,1718 -166976,CC(CCc1ccccc1)NC(=O)c1ccc(Br)cc1,0,0.25645187,12059 -167015,O=C(Nc1ccccc1)C1C2CCCCC21,0,0.27606058,10847 -167018,COc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.38273162,6220 -167020,Brc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.6777069,931 -167022,O=C(COc1ccc(F)cc1)N1CCCCCCC1,0,0.08548909,23187 -167040,CN1C(=O)CSC1=Nc1ccc(Br)cc1,0,0.31282547,8978 -167048,Cc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.30531675,9311 -167051,Cc1cc(C)c(C)c(OCCCCN2CCCCC2)c1,0,0.29320025,9922 -167073,COc1ccc(CN2CCCCCC2)cc1Br,0,0.27490216,10914 -167077,Cc1cc(C(=O)NC(C)C2CC2)c(Cl)cc1Cl,0,0.19841538,16116 -167083,O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O,0,0.32776898,8309 -167098,COc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.44838673,4377 -167100,CN(Cc1cccc([N+](=O)[O-])c1)Cc1cccc2ccccc12,0,0.44217807,4547 -167111,O=C(CN1CCOCC1)N/N=C/c1cccc2ccccc12,0,0.4322572,4795 -167149,O=C1NC(=O)C(c2ccc(Cl)cc2)N1,0,0.26699957,11382 -167157,CCOP(=O)(c1ccccc1)C(O)c1ccc([N+](=O)[O-])cc1,0,0.2735198,10999 -167165,Clc1ccccc1N1CCN(Cc2ccco2)CC1,0,0.2863238,10263 -167167,O=C(c1ccccc1F)N(Cc1ccccc1)Cc1ccccc1,0,0.25820696,11953 -167182,Cc1cccc(CC(=O)N2CCCC2)c1,0,0.1994049,16031 -167206,OCCn1nc(-c2ccccc2)cc1-c1ccccc1,0,0.39682308,5795 -167208,CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(=O)[nH]c1C,0,0.19416851,16430 -167224,COc1cccc(OCCn2cc(C=O)c3ccccc32)c1,0,0.6964072,809 -167245,C(=N/Nc1ccccn1)\c1cccnc1,0,0.4166578,5228 -167259,C=CCn1c(O)c(C=Nc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.36965555,6675 -167261,O=C(CCCc1ccccc1)Nc1ccccc1C(F)(F)F,0,0.2716942,11112 -167264,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1,0,0.511809,3026 -167284,COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.15771912,19230 -167292,O=C(NNC(=O)C1CC=CCC1)c1ccccc1Br,0,0.13170837,21033 -167293,Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1,0,0.44998816,4332 -167305,COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2,0,0.4188109,5174 -167309,O=[N+]([O-])c1ccccc1CN1CC=C(c2ccc(F)cc2)CC1,0,0.30383858,9393 -167321,OCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1,0,0.4867024,3497 -167325,c1ccc(CCCN2CCOCC2)cc1,0,0.24534185,12771 -167332,C=CCOc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1,0,0.794164,334 -167348,O=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1,0,0.34168527,7728 -167351,CNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1,0,0.51773196,2913 -167352,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1,0,0.23543039,13415 -167356,COc1cccc(/C(C)=N/N=C(\C)c2cccc(OC)c2)c1,0,0.3940902,5869 -167359,CSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1,1,0.81928337,246 -167373,COc1cccc(N2CCN(Cc3ccco3)CC2)c1,0,0.28368223,10415 -167378,O=C(NCc1ccccc1Cl)c1ccncc1,0,0.17655692,17787 -167381,O=C(Nc1ccccc1)OCCOc1cccc(Br)c1,0,0.30254686,9452 -167384,CC(CCN1CCOCC1)c1ccccc1,0,0.23914856,13168 -167388,N/C(=N\OC(=O)c1ccncc1)c1cccc([N+](=O)[O-])c1,0,0.24405456,12853 -167389,CCCCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3,0,0.18287696,17299 -167406,Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.2882851,10172 -167416,CCC(NC(=O)C1CCCC1)c1ccc(C)cc1,0,0.22295243,14301 -167421,Cc1ccccc1CC(=O)NCc1cccnc1,0,0.20654275,15458 -167422,O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCO2,0,0.17130682,18193 -167449,COc1ccc(CCC(C)NCc2cccc(Br)c2)cc1,0,0.36704317,6780 -167461,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1,0,0.43715,4661 -167471,COc1ccc(C(=O)Nc2ccc3ccccc3c2)c(OC)c1,0,0.45544156,4190 -167486,Fc1ccccc1N1CCN(CCCc2ccccc2)CC1,0,0.29089236,10049 -167507,COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1NC(C)=O,0,0.13438097,20860 -167514,CC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.24871436,12552 -167518,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1,0,0.7949152,330 -167520,O=C(Nc1ccccc1Cl)C1C(c2ccccc2)C1(Cl)Cl,0,0.41616493,5244 -167552,Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br,0,0.69504386,816 -167591,Cc1ccc(/C=C/C(=O)NCCc2ccccc2)o1,0,0.37225226,6575 -167597,CCOC(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0,0.24659096,12687 -167615,COc1cc(OC)c(CN2CCc3c([nH]c4ccccc34)C2)cc1Br,0,0.6734356,970 -167620,COc1nc(N(C)C)nc(N(C#N)S(=O)(=O)c2ccc(C)cc2)n1,0,0.3873366,6071 -167622,CS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1,0,0.22794181,13919 -167627,O=[N+]([O-])c1ccc(CN2CCCCCC2)cc1,0,0.24646057,12702 -167639,Clc1nccnc1N/N=C/c1ccc(Br)cc1,0,0.57658666,2005 -167640,O=C1C=C(O)c2cccc3cccc1c23,0,0.6097262,1598 -167641,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1,0,0.44851422,4373 -167646,O=C(NCCCCNC(=O)c1ccccc1F)c1ccccc1F,0,0.34518912,7580 -167651,COc1ccc(N2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)cc1,0,0.2742336,10953 -167664,Cc1ccc(CN(C)C2CCN(C)CC2)cc1,0,0.26404783,11583 -167691,O=C(CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.22017142,14476 -167695,COc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1OC,0,0.35040158,7365 -167707,O=S(=O)(c1ccccc1)N1CCN2CCCC2C1,0,0.20108981,15887 -167754,CCc1nnc(NC(=O)CN2CC(C)OC(C)C2)s1,0,0.14588264,20073 -167757,O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1,0,0.25217056,12317 -167779,COc1cccc(C(C)NC(=O)C2CCCO2)c1,0,0.17131059,18191 -167781,Cc1ccc(OCC(=O)Oc2c(C)cccc2C)cc1C,0,0.4203655,5122 -167785,COc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1,0,0.23124963,13696 -167803,COc1ccc(N2CCN(CC(=O)NC(C)c3ccccc3)CC2)cc1,0,0.19588521,16313 -167807,O=P(c1ccccc1)(c1ccccc1)c1ccc(O)cc1,0,0.43413606,4739 -167816,COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)c1,0,0.18029323,17504 -167834,COc1ccc(C(C)NS(=O)(=O)Cc2ccccc2)cc1,0,0.29144982,10024 -167855,O=C(Cn1ccc([N+](=O)[O-])n1)NCc1ccccc1,0,0.26438636,11557 -167869,O=C(CCCc1ccccc1)Nc1ccc(Br)cc1F,0,0.2785318,10715 -167882,CC(C)Cc1ccc(C(C)C(=O)Nc2cccnc2)cc1,0,0.30796188,9192 -167891,CSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.4223713,5055 -167906,COc1ccc(C2NC(=O)NC3=C2C(=O)CCC3)cc1,0,0.48967817,3453 -167929,COc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1,0,0.22881283,13858 -167941,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1OC,0,0.7433403,550 -167945,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)Nc1ccccc1,0,0.1191632,21743 -167949,Cc1cc(O)cc(=O)n1CCc1ccccc1,0,0.2553163,12128 -167950,COc1ccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)cc1,0,0.22224358,14335 -167978,COc1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.26159808,11745 -168003,CN(c1ccc(O)cc1)c1nc(O)c(C2=c3ccccc3=NC2=O)s1,0,0.82277423,233 -168004,C/C(=N\NC(=O)c1ccc(O)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.4127618,5324 -168028,COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.35442555,7206 -168035,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1F,0,0.36305964,6911 -168046,CSCCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1,0,0.10029767,22659 -168069,Cc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,0,0.19825694,16127 -168078,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCC(C)CC2)cc1,0,0.14215556,20345 -168084,COc1ccc(OC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1,0,0.5279594,2719 -168086,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,0,0.3175981,8748 -168096,OCC1(CO)COC(/C=C/c2ccccc2)=N1,0,0.59633553,1755 -168120,CCc1ccc(OCCCCCn2ccnc2)cc1,0,0.29481035,9840 -168126,CCOC(=O)Cn1nc(NC(=O)c2ccc(C(=O)OC)cc2)cc1C,0,0.14759447,19943 -168135,Cc1nc(SCc2ccccc2C#N)n[nH]1,0,0.23943338,13155 -168136,Nc1cc(=O)[nH]c(SCCSc2ccccc2)n1,0,0.17626297,17815 -168160,Cc1ccc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc1C,0,0.61360806,1558 -168180,C=CCN(CC=C)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.35364124,7225 -168181,Cc1cc(C)cc(NC(=O)C2CC3CCC2C3)c1,0,0.17341141,18039 -168195,CCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.347969,7462 -168206,Cc1nnc(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)s1,0,0.1678133,18480 -168218,COc1cccc(C(=O)NCC2(c3ccccc3)CCCC2)c1OC,0,0.25143117,12383 -168233,O=CNCc1nc2ccccc2n1CCCc1ccccc1,0,0.6308152,1379 -168234,CCOc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1OCC,0,0.16406822,18775 -168254,Cc1ccccc1CC(=O)N1CCCC1,0,0.173778,18013 -168256,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NCc1ccccc1,0,0.18359709,17243 -168260,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20673898,15440 -168261,O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cnccn1,0,0.24976294,12486 -168265,CCc1ccc(C(C)NC(=O)C2CCCO2)cc1,0,0.187769,16923 -168277,CNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1C,0,0.25151795,12377 -168278,C=CCN(CC=C)C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.114778176,21979 -168292,CN1CCCN(C(=O)c2ccccc2Cl)CC1,0,0.2090837,15254 -168295,O=C(O)C1C2CCC(C2)C1C(=O)NCCc1ccc(F)cc1,0,0.17463702,17941 -168313,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1,0,0.06244066,23657 -168317,COC(=O)CCNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.16185077,18946 -168335,O=C(COc1ccc(F)cc1F)N1CCCCCCC1,0,0.084372304,23227 -168340,O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12,0,0.46529168,3944 -168362,COc1ccc(CC(=O)NCC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1,0,0.21066013,15138 -168376,CCC(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1,0,0.14045441,20447 -168388,O=C(NCC(=O)N1CCCCCC1)c1ccc(Br)cc1,0,0.1553899,19408 -168389,CN(CCCC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1,0,0.27415225,10959 -168395,CCN(CC)CC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.23877002,13190 -168447,COc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1,0,0.21668771,14715 -168451,Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,0,0.12819387,21245 -168458,CS(=O)(=O)Nc1ccccc1C(=O)NCCSc1ccc(Cl)cc1,0,0.21249889,14999 -168466,Cn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O,0,0.34638873,7535 -168477,CC(=O)Nc1ccc(OCc2ccc3c(c2)OCO3)cc1,0,0.24219674,12966 -168493,CC(C)(C)C1CCCCC1NC(=O)c1ccncc1,0,0.2779749,10735 -168496,CCN(CCO)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.36400023,6884 -168508,COc1ccc(CNC(=O)c2cc3ccccc3o2)cc1OC,0,0.36072215,6981 -168510,COCCN(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.21858753,14572 -168520,COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O,0,0.3448999,7596 -168526,CCOc1ccccc1NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1,0,0.23743647,13281 -168532,CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.16125576,18989 -168536,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)cn1,0,0.21759912,14641 -168549,CCOc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)ccc1O,0,0.5065587,3118 -168560,COCCN(Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1)C(C)C,0,0.44689614,4421 -168566,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccccc1,0,0.1359801,20743 -168572,CCc1ccc(CN2CCCC(CNC(=O)c3cccc(OC)c3OC)C2)cc1,0,0.34290093,7667 -168606,Cc1ccc(SCCNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1,0,0.31121558,9042 -168615,COC(=O)CCCNC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1,0,0.09081587,23026 -168617,CCOc1ccc(C(=O)NCCN2CCCCC2)c(OCC)c1,0,0.16110168,19004 -168629,CCCc1ccc2oc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)c(C)c2c1,0,0.2740714,10964 -168634,COc1cccc(CC2(CO)CCCN(Cc3ccc(OC(F)F)cc3)C2)c1,0,0.2483545,12571 -168643,Cc1ccc(CN2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.3353854,7990 -168646,Cc1ccc(O)c(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.47982177,3630 -168659,CC(C)CN1CCN(Cc2cn(C)c3ccccc23)CC1CCO,0,0.23359649,13532 -168663,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(OC)c3)CC2)s1,0,0.17462483,17943 -168666,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1Cl,0,0.19279157,16535 -168683,O=c1cc(-c2ccccc2O)nc(-c2ccccc2)[nH]1,0,0.5121898,3019 -168685,O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl,0,0.39733568,5783 -168699,COc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1,0,0.49365336,3371 -168705,Cc1csc(NC(CO)c2nc3ccccc3n2CCOCCO)n1,0,0.2674839,11354 -168709,OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.38239574,6232 -168710,COc1ccc(S(=O)(=O)N2CCSCC2)cc1C(N)=O,0,0.15477923,19451 -168712,Cc1ccc(Cn2c(C(CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1,0,0.46581194,3929 -168727,O=C1c2cc(S(=O)(=O)N(CCO)CCO)ccc2-c2ccc(S(=O)(=O)N(CCO)CCO)cc21,0,0.52275723,2817 -168732,Cc1csc(NC(C)c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1,0,0.27157715,11122 -168754,CCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21,0,0.2743983,10945 -168774,COc1ccc(CNC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.22729738,13974 -168776,COc1cccc2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)oc12,0,0.44505978,4459 -168785,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc21,0,0.12401199,21486 -168798,COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1,0,0.24475907,12805 -168802,COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(C)=O)cc1OC,0,0.53678954,2568 -168811,CCOc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1,0,0.322483,8530 -168821,CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccccc1,0,0.45349538,4244 -168832,COc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1,0,0.43808192,4641 -168840,Cc1sc2nc(SCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.40428212,5562 -168846,COc1ccccc1OCc1nn[nH]n1,0,0.20925575,15240 -168870,Cc1cc(C)cc(C(=O)Nn2cnnc2)c1,0,0.1727533,18081 -168892,Cc1c(Cl)cccc1NC(=S)NC1CCCC1,0,0.48649567,3503 -168907,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1,0,0.14231111,20334 -168908,COc1ccccc1N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1,0,0.58437157,1899 -168918,COc1ccc(N2C(=O)c3ccccc3C2O)cc1,0,0.5316361,2659 -168937,CCCC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1804986,17484 -168946,CC(=O)Oc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1,0,0.20892781,15265 -168973,COc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1,0,0.41116887,5378 -168975,Brc1ccc(N=NNc2ccccc2)cc1,0,0.3420378,7711 -169011,Cc1cc(Cl)ccc1NC(=S)NC1CCCC1,0,0.35566553,7160 -169014,COc1ccc(CNC(=S)Nc2cccc(OC)c2)cc1,0,0.37892914,6339 -169034,NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.5621315,2212 -169048,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O,0,0.08283756,23277 -169065,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(F)cc1,0,0.3401655,7794 -169086,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO,0,0.23766547,13267 -169105,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.16293375,18867 -169109,O=C(c1ccc2ccccc2c1)N1CCN(c2ccccn2)CC1,0,0.3235774,8482 -169116,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1C,0,0.30551678,9302 -169122,CC(C)(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11660804,21889 -169136,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br,0,0.21644889,14728 -169141,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F,0,0.34743842,7482 -169153,CC(C)(C)c1csc(N/N=C/c2ccc(O)cc2)n1,0,0.6160288,1531 -169171,Cc1c(Cl)cccc1NC(=S)NCC(O)c1ccccc1,0,0.46553585,3939 -169190,C/C(=N\Nc1c(F)c(F)c(Br)c(F)c1F)c1ccncc1,0,0.4826749,3571 -169200,O=C(Cc1ccc(F)cc1)N1CCOCC1,0,0.10937211,22246 -169204,COc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.2559013,12096 -169223,CCCCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.25054732,12432 -169229,Cc1cc(C)cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.11532296,21960 -169238,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)COc1ccc([N+](=O)[O-])cc1,0,0.11963297,21718 -169241,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(O)cc2)cc1,0,0.4101152,5404 -169244,O=[N+]([O-])c1cc(/C=N\Nc2ccccn2)ccc1Cl,0,0.6241265,1445 -169259,O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(Cl)(Cl)Cl,0,0.13220982,20997 -169267,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.10650595,22373 -169269,O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCCC3)c(O)ccc12,0,0.6047669,1656 -169271,O=[N+]([O-])c1c(NCCO)cc(N2CCCCCC2)c2nonc12,0,0.4159713,5249 -169296,COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(O)c2)cc1,0,0.2120324,15026 -169298,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1,0,0.33967692,7814 -169316,COc1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.2776588,10755 -169329,CC(=O)NC(c1ccc(C(C)C)cc1)c1ccc2cccnc2c1O,1,0.9071755,71 -169337,Cc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.6011518,1690 -169344,CCOC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1,0,0.17352591,18030 -169356,COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)c(OC)c1,0,0.19060373,16698 -169359,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.46733797,3887 -169360,CC(C)c1nnc(NC(=O)CCC2CCCCC2)s1,0,0.16860464,18416 -169373,COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Oc1nccc(C)n1)C(=O)O,0,0.6881107,863 -169378,Cc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1,0,0.27156147,11124 -169380,COc1ccc(/C=C/C(=O)N2CC(C)OC(C)C2)cc1OC,0,0.42448133,4989 -169397,CC(=O)c1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1C,0,0.53553,2592 -169406,O=C(Oc1ccccc1)N1CCOCC1,0,0.19401477,16443 -169409,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Cl)sc2c1,0,0.55011773,2388 -169442,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2)CC1,0,0.16073017,19032 -169455,CCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.24320327,12898 -169471,COc1ccccc1NC(=O)Cc1cccc2ccccc12,0,0.37782058,6375 -169481,Cc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1,0,0.39231566,5918 -169487,COC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.32943824,8237 -169502,O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1,0,0.711191,708 -169526,Cc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccccc1,0,0.62631774,1426 -169527,COc1cc([N+](=O)[O-])ccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.53977734,2527 -169539,NNC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccccc1,0,0.5332028,2633 -169589,Cc1ccc(N2Cc3ccccc3C2=O)cc1,0,0.46152544,4040 -169597,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC,0,0.48485386,3534 -169603,NC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1,0,0.5155625,2947 -169620,CCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.12273716,21546 -169632,COc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.7220635,647 -169669,Cn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2ccccc21,0,0.24576119,12746 -169670,O=C(CSc1ccccc1)NCCc1ccccc1,0,0.16612485,18616 -169671,O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Br)cc1,0,0.5387381,2541 -169673,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)O,0,0.30395392,9382 -169698,Cc1cc(C)n(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.4580887,4123 -169703,COc1cc(OC)cc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.5187457,2888 -169706,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.23108828,13711 -169707,CCOC(=O)N1CCN(C(=O)CCc2ccccc2)CC1,0,0.17841578,17639 -169713,COC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2,0,0.47695413,3691 -169727,C/C(=N/Nc1ncc(Br)cn1)c1ccc(Br)cc1,0,0.44348437,4506 -169730,Cc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,0,0.45471364,4212 -169751,C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.52826935,2713 -169774,CC(=O)c1ccccc1OC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.22995801,13786 -169789,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1,0,0.23655747,13344 -169798,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.381581,6255 -169809,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl,0,0.25290772,12274 -169810,CN(C(=O)c1ccco1)c1ccccc1C(=O)O,0,0.104385145,22460 -169815,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1Cl,0,0.2686651,11281 -169838,CCOC(=O)CNC(=O)C1c2ccccc2Oc2ccccc21,0,0.22747649,13956 -169853,O=C(CCCc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.2691411,11259 -169854,CCc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.2894206,10114 -169870,C/C(=N\Nc1ncc(Br)cn1)c1cccc([N+](=O)[O-])c1,0,0.39573097,5826 -169888,Brc1ccc(C2=Nn3cnnc3SC2)cc1,0,0.33142886,8155 -169891,Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.27328947,11011 -169893,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O,0,0.37414774,6503 -169897,CC(CCc1ccccc1)NC(=O)c1ccccc1F,0,0.20472275,15599 -169904,O=C(Nc1ccccc1)c1cccc2c(Br)cccc12,0,0.57465565,2039 -169916,COc1c(S(=O)(=O)N2CCN(C)CC2)ccc(Cl)c1Cl,0,0.33923706,7838 -169917,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.2881916,10177 -169934,O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)OC(=O)c3ccccc32)cc1,0,0.23083374,13728 -169937,Cc1cc(Nc2ccc(C)c(C)c2)c2ccccc2n1,0,0.80011606,308 -169951,COc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.47366717,3758 -169957,COc1ccc(N(Cc2ccccc2)N=O)cc1,0,0.4572486,4138 -169959,COc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11446049,21995 -169996,CC(=O)NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.37580428,6452 -170005,CC1(c2ccccc2)CC(C)(C)N(C(N)=O)c2ccccc21,0,0.31163225,9022 -170010,COC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O,0,0.29438025,9856 -170015,Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.28838283,10166 -170021,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC(C)C1,0,0.403156,5590 -170043,CCOc1cccc(C=NCCc2ccc(OC)c(OC)c2)c1O,0,0.56600046,2162 -170045,COc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.5160871,2937 -170046,CCc1nc(SCc2ccccc2)n[nH]1,0,0.22215942,14343 -170073,Cc1cc(=O)oc2cc(NC(=O)c3cccc(Br)c3)ccc12,0,0.602843,1671 -170074,Cc1ccc2[nH]c3nc(N/N=C/c4cccc(O)c4)nnc3c2c1,0,0.6402042,1284 -170076,CCOc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1,0,0.42348766,5015 -170091,Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3[N+](=O)[O-])ccc12,0,0.36979502,6667 -170101,COC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1,0,0.09173795,22995 -170130,COc1ccc(C(=O)C=CNNC(=O)c2ccc(Cl)cc2)cc1,1,0.6429695,1252 -170135,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.36609894,6813 -170152,CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(C(=O)O)c2)cc1,0,0.3072275,9229 -170171,O=C(O)c1cc(NC(=O)c2ccc(Br)cc2)cc(NC(=O)c2ccc(Br)cc2)c1,0,0.21387254,14893 -170180,CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1,0,0.43216383,4799 -170183,CSc1nc(O)c(C(c2ccc(O)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.37579575,6453 -170186,O=C(Nc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O,0,0.21926971,14536 -170192,Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.43240854,4791 -170209,O=C(CCCCC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.13342933,20912 -170210,Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2cc(Cl)ccc21,0,0.34981498,7385 -170215,Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\SC(=O)NC2=O)c1C,0,0.38992727,6000 -170233,COC(=O)C1=C(C)NC(=O)NC1c1ccc2ccccc2c1,0,0.48658362,3500 -170242,COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1,0,0.42915168,4868 -170258,COc1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1,0,0.51852465,2895 -170263,COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.746133,539 -170264,Cc1cc(C)nc(OC(C(=O)O)C(OCc2ccccc2)(c2ccccc2)c2ccccc2)n1,0,0.48454693,3538 -170286,CC(C)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.1329645,20946 -170296,CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1,0,0.2717041,11111 -170299,Cc1cc(C)c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)c(C)c1,0,0.49222767,3405 -170302,COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C,0,0.43411836,4740 -170308,Cn1c(CC(=O)Nc2ccccc2)cc2ccccc21,0,0.2742469,10952 -170310,COc1ccccc1/C=C/C(=O)Nc1cccnc1Cl,0,0.6417651,1263 -170343,O=C1CCC([N+](=O)[O-])C(c2cc(Br)ccc2F)N1,0,0.20239097,15779 -170349,CCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCCCC1,0,0.5237988,2797 -170352,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccnc1,0,0.16059083,19042 -170359,NC(=O)c1ccc(NC(=O)C2CCCC2)cc1,0,0.21809225,14606 -170375,CC(C)(C)n1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,0,0.43909013,4616 -170390,OCCN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.30314824,9428 -170403,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc([N+](=O)[O-])c1,0,0.39605948,5817 -170422,N#C/C(=C\c1cc2c(cc1Br)OCO2)c1ccc(C(=O)O)cc1,0,0.41905123,5163 -170424,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1,0,0.20795691,15333 -170435,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.4709904,3803 -170437,Cc1cc(-c2ccccc2)c2c(=O)n(-c3ccccc3)[nH]c2n1,0,0.6498257,1182 -170438,Cc1ccc(CC(=O)Nc2nccs2)cc1,0,0.24498558,12791 -170439,O=C(Nn1cnnc1)c1cc(Br)ccc1Cl,0,0.21130659,15078 -170459,COc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1,0,0.38055208,6293 -170470,CCN1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.106219485,22388 -170500,CC(C)CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.39826906,5746 -170505,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1,0,0.09031403,23041 -170535,CCCCCCCOc1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.29104596,10046 -170536,COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S,0,0.5661996,2159 -170538,COc1cccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)c1,0,0.36719713,6775 -170539,CC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,0,0.21251896,14996 -170541,Cc1cccc2c(=O)oc(-c3ccccc3Cl)nc12,0,0.7185011,668 -170551,CC(=O)c1cccc(NC(=S)Nc2ccc(F)cc2)c1,0,0.26185334,11715 -170555,COc1cc(C)c(C(C)C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.31509125,8870 -170559,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1O,0,0.59280825,1797 -170592,CN(C)c1ccc(/C=N/NC(=O)CN2CCCCC2)cc1Br,0,0.28549394,10311 -170593,Cc1cccc(NC(=O)CCc2ccccc2)c1C,0,0.23835075,13218 -170598,C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1,0,0.70794547,728 -170622,CCN1CCN(C(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.10486704,22432 -170625,COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O,0,0.45264283,4267 -170656,CC(C)c1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.129882,21147 -170659,Cc1ccc(NCc2nc3ccccc3n2C)cc1C,0,0.50662225,3115 -170662,COc1ccc(Nc2nc(NN)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.6574768,1123 -170666,CC(=O)Nc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.1834052,17251 -170671,O=C(Nc1ccccc1F)c1cc(C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1,0,0.495553,3330 -170681,Cc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C,0,0.2760488,10848 -170691,C=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.2592994,11880 -170692,CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1,0,0.27416497,10958 -170696,O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1,0,0.51630795,2933 -170698,Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1,0,0.465944,3925 -170703,CCOc1cc(/C=C2\SC(=NC)N(C)C2=O)c(Br)cc1OC(C)=O,0,0.67649364,951 -170714,Cc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1,0,0.30608058,9269 -170747,COc1ccc(C)cc1NCc1ccc([N+](=O)[O-])cc1,0,0.37207612,6584 -170762,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2,0,0.26514947,11499 -170784,Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1C,0,0.31206888,9004 -170797,O=C(Cn1cnc2ccccc21)Nc1ccccc1-c1ccccc1,0,0.42603293,4948 -170799,Cc1cccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)c1,0,0.23165865,13664 -170808,Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.356106,7143 -170834,O=c1[nH]cc(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)[nH]1,0,0.5400221,2523 -170845,COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1,0,0.27659613,10820 -170852,COc1ccc(C(=O)Nc2nccs2)cc1,0,0.2999147,9574 -170860,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1,0,0.22032736,14466 -170865,Cc1ccc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.26415306,11577 -170870,Cc1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1C,0,0.09806555,22760 -170873,COC(=O)c1cc(NC(=O)c2cc3ccccc3o2)cc(C(=O)OC)c1,0,0.4162709,5238 -170874,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.28088337,10579 -170876,COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.27752906,10764 -170877,CCCc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.25155774,12371 -170890,COc1ccc(N(C(C)C(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1,0,0.30964032,9122 -170896,Cc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C,0,0.41594782,5250 -170911,O=C(Nc1nnc(Cc2ccccc2F)s1)c1ccccc1Cl,0,0.3586604,7056 -170923,CCCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.17271146,18086 -170930,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1,0,0.15613621,19353 -170933,Brc1ccccc1Cn1cnc2ccccc21,0,0.34270582,7680 -170934,COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1,0,0.5403742,2518 -170935,Cc1cccc(C)c1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.16566114,18654 -170942,CCCC(C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.16362825,18804 -170963,CCc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.29877308,9638 -170977,CCN1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,0,0.42278436,5041 -170978,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,0,0.26867625,11279 -170985,COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC,0,0.08581544,23177 -170997,O=C(COc1ccccc1Cl)Nc1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)O)c1,0,0.16359542,18806 -171012,N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1,0,0.49063233,3431 -171020,CC1=C(C(=O)OC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.29108852,10042 -171028,COc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O,0,0.8002676,307 -171033,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1,0,0.30917567,9136 -171040,Cc1c(C=O)c2ccccc2n1Cc1ccccc1,0,0.5471817,2427 -171052,Cc1ccc(C)c(NC(=O)CCN2CC(C)CC(C)C2)c1,0,0.23752238,13275 -171061,CCOc1ccc2nc(-c3ccccc3)nc(SCC(=O)OC)c2c1,0,0.26320574,11642 -171064,Cc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.45723125,4139 -171074,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl,0,0.1382249,20596 -171097,Cc1ccc(S(=O)(=O)/N=C/c2c(O)ccc3ccccc23)cc1,0,0.75789267,469 -171141,COc1cccc(NC(=O)CNC(=O)c2ccc(C)o2)c1,0,0.1600363,19078 -171145,CCOc1ccccc1CNc1nnnn1C,0,0.15963078,19100 -171167,Cc1sc2nc(SCC(=O)NCCCO)n(-c3ccccc3)c(=O)c2c1C,0,0.16151242,18971 -171170,O=C(NC1=NCCS1)c1ccccc1,0,0.2670099,11381 -171183,COc1ccc2cc(C(=O)NCc3ccccc3)c(=O)oc2c1,0,0.35824054,7078 -171198,CC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.80897903,287 -171201,Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O,0,0.09591549,22847 -171202,COc1ccc(Cl)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.20192677,15809 -171203,COc1cc(CNc2nnnn2C)cc(OC)c1OC,0,0.40811333,5463 -171206,COc1ccc(C2=CSC3=NCCN23)cc1Cl,0,0.40150297,5658 -171209,COc1ccc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1OC,0,0.3202963,8624 -171217,CCCNC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)CN(C)C,0,0.3681605,6738 -171227,COC(=O)COc1cc(OCC(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.42635205,4944 -171270,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.15242438,19607 -171274,O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1,0,0.25522935,12131 -171288,COC(=O)c1cc(C(=O)N2CCc3ccccc32)cc([N+](=O)[O-])c1,0,0.5274559,2728 -171301,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.39130875,5955 -171316,Cn1c(CNC(=O)c2ccc(F)cc2)cc2ccccc21,0,0.2621863,11698 -171318,CCN(/C(N)=N/c1nc(C)cc(C)n1)c1ccccc1,0,0.29334962,9910 -171319,COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.4045322,5556 -171339,CCCc1cc(=O)n2[nH]c(C)c(-c3ccc(OC)cc3)c2n1,0,0.44874427,4363 -171340,Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3)on2)c1,0,0.6407818,1278 -171346,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.14507574,20127 -171347,Cc1cc(C)cc(C(=O)Nc2ccncc2)c1,0,0.27754587,10761 -171348,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.16417341,18767 -171350,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.23918521,13164 -171360,COC(=O)CCC(=O)Nc1ccc2oc3c(c2c1)CCCC3,0,0.09831099,22747 -171370,CCOc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.20574588,15521 -171372,COc1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc1OC,0,0.56309,2195 -171381,Cc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6674567,1017 -171410,C=CCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.22556022,14104 -171451,CC(=O)c1cccc(NC(=S)NCc2ccccc2)c1,0,0.29465428,9846 -171459,c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1,0,0.64180505,1262 -171466,O=C1c2ccccc2C(=O)N1c1cccc2ccccc12,0,0.51407236,2983 -171475,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.1681219,18451 -171485,COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.22745308,13958 -171505,C=CCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.46206293,4026 -171525,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccccc1,0,0.40895954,5439 -171534,CC(=O)Oc1ccc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.28575704,10295 -171542,O=C1Nc2ccc(S(=O)(=O)NCCCO)c3cccc1c23,0,0.35112923,7331 -171550,Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1,0,0.5468149,2432 -171576,Cc1ccc(F)cc1N=Cc1c(O)c2ccccc2oc1=O,0,0.64809966,1205 -171581,C=CCOc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.49139556,3415 -171583,Cc1ccccc1OC(=O)c1cccnc1,0,0.25306904,12264 -171586,Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,0,0.18905708,16812 -171596,Cc1ccc(S(N)(=O)=O)cc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.33937678,7831 -171612,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,0,0.3310356,8175 -171642,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(O)c1,0,0.42653686,4938 -171647,Cc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,0,0.21037379,15152 -171662,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1,0,0.27024606,11200 -171664,CCn1cnc2cc(NC(=O)c3ccc(C)cc3)ccc21,0,0.42185286,5072 -171666,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2)CC1,0,0.2563499,12065 -171704,COC(=O)Cn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nnc1=O,0,0.27180138,11107 -171714,COc1cccc(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.6593304,1101 -171721,O=C(NC1=NCCS1)c1cc(Cl)ccc1Cl,0,0.29897338,9623 -171752,Cc1cc(C)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.23178752,13649 -171777,CCOC(=O)c1cnc2cc(-c3ccc(Br)cc3)nn2c1C,0,0.33908126,7848 -171778,COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br,0,0.43498215,4720 -171814,Cc1ccc(O)c(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c1,0,0.5920885,1808 -171823,O=C(O)c1cc(O)ccc1NC(=O)C1CCCO1,0,0.117238134,21856 -171824,O=C1CN(O)C(c2ccccc2)=c2cc(Br)ccc2=N1,0,0.4931608,3381 -171847,CCC(=O)c1cn(CC(=O)Nc2cccc(C)c2)c2ccccc12,0,0.20442301,15620 -171850,CSc1nsc(SCC(=O)NCc2ccccc2)n1,0,0.17997527,17534 -171871,Cc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-],0,0.5423327,2493 -171875,O=C(Cn1cnc2ccccc21)c1ccccc1,0,0.2942711,9864 -171886,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2308265,13730 -171905,COc1ccc(Cl)cc1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.2971887,9718 -171916,COc1ccc(CCNC(=O)/C=C/c2ccco2)cc1,0,0.3792809,6329 -171919,COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)O)c1C#N,0,0.5387718,2539 -171920,O=[N+]([O-])c1ccccc1/C=C/c1ccc2ccccc2n1,0,0.89646244,85 -171938,O=C1CSC(=Nc2ccc(Cl)cc2)N1,0,0.34104568,7754 -171940,O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O,0,0.61775357,1515 -171946,CCc1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.1895684,16776 -171947,COCCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.38016754,6309 -171971,COc1ccc(S(=O)(=O)NCC2CCCO2)c(Cl)c1Cl,0,0.27169353,11113 -171975,O=C(NCCCCNC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.35273197,7260 -171990,Cn1c(CNC(=O)c2ccccc2F)cc2ccccc21,0,0.28359795,10420 -171998,O=C(O)c1cc(N2CCOCC2)nc2ccccc12,0,0.13966714,20500 -172004,COc1ccc(CNc2nc3ccccc3s2)cc1OC,0,0.44304523,4520 -172013,Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.23257034,13599 -172018,Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,0,0.20875598,15277 -172023,COc1ccc(-c2noc(=O)n2Cc2ccccc2F)cc1,0,0.4239565,5003 -172039,COCC(=O)Nc1cc(C)cn(Cc2c(F)cccc2Cl)c1=O,0,0.19789048,16150 -172064,COc1ccc(Br)cc1/C=N/NC(=O)CN1CCCCC1,0,0.3913104,5954 -172068,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1,0,0.19865043,16094 -172102,O=C(CNc1ccccc1)Nc1cccc2ccccc12,0,0.40185195,5642 -172106,Nn1c(C2CCC2)nc2cc(Cl)ccc2c1=O,0,0.33351436,8059 -172114,COc1ccccc1CNC(=O)C(C)Oc1ccccc1,0,0.12285408,21536 -172125,O=C(c1ccccc1)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,0,0.19528133,16364 -172139,COc1cc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)cc(OC)c1OC,0,0.46766588,3877 -172141,CCCc1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,0,0.6777358,930 -172155,COC(=O)c1ccc(COc2ccc(C=O)cc2)o1,0,0.4432076,4514 -172164,COc1cc2c(cc1OC)C(c1cc(Br)c(OC)c(OC)c1)CC(=O)N2,0,0.8297364,211 -172168,O=C(NC1=NCCS1)c1ccc(Cl)c(Cl)c1,0,0.26274294,11665 -172186,N#CCCn1cc(C(=O)Nc2ccccn2)c(-c2ccccc2)n1,0,0.39133343,5953 -172207,CCOc1cccc(CNc2nnnn2C)c1,0,0.22547767,14108 -172229,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1,0,0.33176553,8135 -172237,COc1ccc(CCNC(=O)/C=C/c2ccco2)cc1OC,0,0.4184565,5181 -172253,CCC(CC)NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.11734796,21847 -172278,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2C(F)(F)F)C1,0,0.22138236,14399 -172284,O=C(O)c1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.13947544,20512 -172289,Cc1c(F)cccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.26845187,11291 -172290,O=C(CN1CCCCC1)N1CCc2ccccc21,0,0.1829971,17287 -172299,CCCn1nnnc1NCc1ccc(OC)cc1,0,0.20614058,15492 -172306,CC(NC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.39767638,5772 -172309,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc2C1,0,0.23552893,13406 -172311,COc1ccc(C(=O)NCCc2ccccc2)cc1OC,0,0.21129805,15079 -172337,COc1cc(N)c(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.75697076,477 -172338,CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1,0,0.6182807,1505 -172350,O=C(Nc1ccc(Cl)cc1)Nn1cnnc1,0,0.22287314,14305 -172354,Cn1cnc2cc(NCc3ccccc3O)ccc21,0,0.40006617,5693 -172357,COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccncc2)c1,0,0.41820377,5186 -172358,COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1,0,0.31143248,9032 -172384,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.26364976,11610 -172386,O=C(CCC1CCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.18892771,16824 -172389,COc1ccc(CNC(=O)C2CC(O)CN2C(=O)Nc2ccccc2)cc1,0,0.12561767,21392 -172401,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1Cl,0,0.22590369,14076 -172409,O=C(NCCCCc1ccccc1)c1cccc(Br)c1,0,0.30797493,9191 -172414,CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.33968443,7813 -172425,CCCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2593805,11874 -172429,O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1,0,0.0976453,22772 -172436,OCCNc1ncnc2c1nnn2Cc1ccccc1,0,0.33333093,8066 -172439,Oc1ccccc1Cn1nnc2ccccc21,0,0.16332603,18831 -172440,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2)C1,0,0.18384652,17221 -172455,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1,0,0.20819494,15319 -172456,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1,0,0.14570944,20085 -172461,COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1)CC2,0,0.3968329,5794 -172466,CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1,0,0.25101063,12407 -172470,COCc1cc(C)nc2sc(C(=O)Nc3cccc(OC)c3)c(N)c12,1,0.73015624,610 -172471,COc1cc2c(cc1OC)C(c1cc(C)ccc1C)CC(=O)N2,0,0.78922,351 -172477,COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O,0,0.34323245,7650 -172479,CCCCC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.20990786,15181 -172501,COc1cc2c(cc1OC)C(c1ccc(OC)c(OC)c1OC)CC(=O)N2,0,0.75872564,461 -172506,Cc1nc(C)c(-c2csc(Nc3ncccc3C)n2)s1,0,0.58314633,1920 -172511,Cc1cc(N)ccc1NC(=O)CN1CCOCC1,0,0.14719236,19966 -172513,CCOc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.21291995,14969 -172514,CCOc1ccc(CNCCCSc2ncccn2)cc1,0,0.27154666,11125 -172518,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.22536767,14121 -172522,CCCCCCCOc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.19310196,16511 -172544,CCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.110660926,22183 -172549,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.12107612,21622 -172554,C=CCOC(=O)C1=C[C@H](C(C)(C)C)[C@@H](CCCO)[C@H](OCC)O1,0,0.21029013,15158 -172561,C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.17024305,18287 -172583,O=C(Nc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.20074964,15918 -172589,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.14924888,19826 -172605,CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCCCCO)O2)CC1,0,0.16633403,18598 -172610,CC(=O)n1cc([C@H]2C=C(C(N)=O)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0,0.19886729,16075 -172612,C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.12688328,21321 -172630,C#Cc1ccc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.31326184,8955 -172656,Cc1cc(=O)n(Cc2ccccc2)c(O)c1C#N,0,0.43388456,4748 -172665,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1,0,0.24150187,13009 -172669,O=C(Cn1nc(Cl)nc1Cl)c1ccc(F)cc1,0,0.22495525,14153 -172675,O=C(O)CN1C(=O)CC(c2ccccc2)CC1=O,0,0.14378127,20228 -172679,COc1ccc(OCC(O)CN2CCOCC2)cc1,0,0.14250347,20315 -172692,CCN(CC)c1ccc(CNc2nnnn2C)cc1,0,0.2392329,13160 -172693,O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1,0,0.20446594,15614 -172700,CC(NC(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,1,0.36125073,6958 -172710,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)NC1=O,0,0.28783596,10194 -172740,CCCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.41322833,5310 -172742,CCn1c2ccc(C)cc2c2n[nH]c(=S)nc21,0,0.59542024,1770 -172745,CCCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.35999644,7010 -172761,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2,0,0.28703088,10232 -172765,O=C(CCc1ccccc1)Nc1nccs1,0,0.26044625,11806 -172787,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.23244853,13612 -172790,COc1ccc(S(=O)(=O)n2ccnc2C)c(C)c1C,0,0.19973399,16010 -172806,COC(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.1939492,16449 -172811,CCCC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.2821569,10500 -172820,CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1,0,0.25886744,11905 -172834,COc1nc(Nc2cccc(F)c2)nc(OC)n1,0,0.44006202,4590 -172841,COc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.2563533,12064 -172842,CCOC(=O)c1c(C)n(C)c2c1cc(OC(C)=O)c1ccccc12,0,0.49227783,3404 -172845,CCc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1,0,0.49722072,3299 -172851,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,0,0.17542823,17876 -172853,CCOc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.19309126,16513 -172854,CC1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.17708798,17744 -172894,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F,0,0.37239873,6567 -172909,COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)c2ccccc12,0,0.568673,2124 -172914,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.20899467,15261 -172938,COCCN(C(=O)Nc1ccc(OC)cc1)c1nc2ccccc2s1,0,0.34935445,7406 -172939,CC1CCCCN1CC(O)COc1ccc(OCC(O)CN2CCCCC2C)cc1,0,0.13082843,21088 -172944,COCCNC(=O)C(OC(=O)c1ccco1)c1ccccc1Cl,0,0.10857776,22284 -172951,Cc1ccc2oc(=O)n(Cc3ccc(OC(C)C)cc3)c2c1,0,0.31694123,8788 -172953,CCOC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.38454792,6165 -172954,Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.50155646,3213 -172963,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccccc1,0,0.1367752,20690 -172977,Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)cc1,0,0.17792535,17676 -172996,COc1ccc(NC(=O)c2cccnc2)cc1,0,0.2701713,11207 -172999,CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.33014596,8213 -173000,CCOc1ccccc1N1CCN(C(=O)c2cccs2)CC1,0,0.3336166,8054 -173004,CCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.24249482,12951 -173011,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.3099074,9108 -173019,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(C)c1=O,0,0.44467878,4469 -173039,CCCc1cc(=O)[nH]c(NCCc2ccccc2)n1,0,0.30995634,9104 -173040,COc1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.27138636,11137 -173048,CCOC(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCOCC1,0,0.42046478,5118 -173051,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc(Cl)cc3)CC2)C1=O,0,0.29335028,9909 -173054,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.38077205,6281 -173061,COc1ccc(NC(=O)C2CC(c3ccccc3O)=NO2)cc1OC,0,0.43186274,4806 -173068,O=C(NCc1cccnc1)C1CC(c2ccccc2O)=NO1,0,0.2500654,12475 -173074,COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21,0,0.33284548,8083 -173078,COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2,0,0.65984523,1095 -173087,COc1cccc(NC(=O)C2CCCO2)c1,0,0.22770791,13942 -173097,COc1ccc(-n2nc(C(N)=O)nc2-c2ccccc2)cc1,0,0.43888557,4621 -173109,Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.3988038,5727 -173124,CCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.34516707,7583 -173132,CCCC(=O)Nc1ccc2nn(-c3ccc(OC)cc3)nc2c1,0,0.6055087,1645 -173137,O=C(O)CC1SC(=O)N(CC(=O)c2ccccc2)C1=O,0,0.09160847,23001 -173160,CC(=O)Nc1ccc(Nc2nc(C)cc(C)n2)cc1,0,0.43414828,4738 -173174,Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O,0,0.69253343,830 -173177,Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C,0,0.17612281,17823 -173190,COc1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1,0,0.15211229,19624 -173198,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1,0,0.102119945,22570 -173221,COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.6230069,1454 -173248,O=C(COc1ccccc1Cl)N1CCc2ccccc2C1,0,0.19544172,16353 -173250,COCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.22639494,14044 -173275,COc1ccc(OC)c(C(O)c2nc3ccccc3n2C)c1,0,0.56410104,2179 -173287,COc1ccc(Nc2nc(N3CCN(S(=O)(=O)N(C)C)CC3)nc3ccccc23)cc1,0,0.28671908,10249 -173303,C=CCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.26603103,11454 -173304,CC(=O)Nc1ccc(NCc2cccs2)cc1,0,0.2612138,11765 -173309,O=C(CC(Cc1ccccc1)C(=O)O)Nc1ccc(F)cc1,0,0.16724212,18532 -173313,O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O,0,0.31801832,8728 -173347,CCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.39668077,5801 -173365,CC(=O)Nc1ccccc1OCc1nnc(-c2ccccc2Cl)o1,0,0.34761605,7477 -173385,Cc1cc(C)c(N2C(=O)CCCC2=O)c(Cl)c1,0,0.38546506,6146 -173391,COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O,0,0.19830608,16125 -173404,COCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn12,0,0.615143,1544 -173411,CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.20629233,15474 -173419,Cc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1C,0,0.27390024,10977 -173438,CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)cc1)OCCO2,0,0.42977342,4846 -173448,O=C(NCc1ccccc1Cl)c1cc2ccccc2oc1=O,0,0.26711684,11375 -173453,CCC(C(=O)O)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.45639423,4161 -173476,Cc1ccc(CC(=O)NCCN2CCOCC2)cc1,0,0.16090992,19017 -173494,COC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OC)c1,0,0.23108135,13712 -173500,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1O,0,0.49736324,3297 -173510,O=C(O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.11898604,21757 -173520,CCOCCCNC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.23528081,13423 -173539,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12,0,0.7110476,709 -173573,Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1,0,0.65352535,1154 -173580,COC(=O)C1(CCSC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.17098586,18222 -173591,COc1ccc(NC(=O)c2c(N)cnn2C)cc1,0,0.27853706,10714 -173598,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1,0,0.4896313,3454 -173600,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1F,0,0.42281073,5040 -173605,CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.4316843,4809 -173609,CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.07436112,23478 -173621,CCc1nc2sc3c(c2c(=O)n1CCO)CCC3,0,0.41308936,5314 -173630,CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)c(C)c1,0,0.6941405,822 -173632,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1,0,0.20482205,15589 -173638,Cc1ccc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.2846988,10359 -173641,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2OC)cc1,1,0.41598397,5247 -173686,Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.29158786,10012 -173691,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1,0,0.19769076,16160 -173692,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1F,0,0.53372025,2623 -173711,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3O)ccc21,0,0.33797547,7877 -173715,N#Cc1ccc(Cn2c(-c3ccc(F)cc3)noc2=O)cc1,0,0.40311167,5592 -173721,Fc1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.26411277,11580 -173722,CCC(C)c1ccc(NC(=O)c2c([N+](=O)[O-])cnn2CC)cc1,0,0.31024387,9086 -173736,COc1ccc(OC)c(CNc2c(C=O)c(=O)[nH]c3ccccc23)c1,0,0.5805149,1956 -173754,CC(C)Oc1ccc(C2CC(=O)NC2=O)cc1,0,0.30419376,9368 -173779,COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.27872437,10698 -173797,COc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)cc1,0,0.2793977,10663 -173798,Cc1ccc2cc(CNCCc3ccccc3C)c(=O)[nH]c2c1,0,0.5248006,2775 -173806,CCc1ccc(N=C2NC(=O)CS2)cc1,0,0.3193778,8668 -173812,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)c(C)c1,0,0.40512675,5537 -173817,CCOCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O,0,0.22857632,13879 -173819,CCCCCCn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.48958007,3455 -173839,Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.4731445,3765 -173840,CCc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.124209784,21474 -173851,COc1ccc(C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c(OC)c1,0,0.3419605,7714 -173877,Cc1cc(OCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)ccc1Cl,0,0.2056402,15531 -173882,Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.11765089,21831 -173885,CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.28054813,10598 -173928,OCCN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.40220338,5629 -173941,CCN(CC)S(=O)(=O)c1ccc(-c2cn3ccc(C)cc3n2)cc1,0,0.45497984,4205 -173948,CCOC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.44273108,4530 -173962,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)cc1,0,0.54532605,2447 -173964,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1,0,0.47194615,3788 -173982,COc1cccc(NC2=NCCCS2)c1,0,0.2712874,11142 -173992,CCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(CC)cc2)cc1OC,0,0.40207222,5633 -173997,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2ccccc21,0,0.44264808,4533 -174020,COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1,0,0.6447112,1235 -174050,CCc1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.20819308,15320 -174051,Cc1ccc(OCC(O)CN2CCCC2)cc1,0,0.1635665,18808 -174056,Cc1cccnc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.19338007,16491 -174070,Cc1[nH]c2ccc3ccccc3c2c(=O)c1C/C=C/Cl,0,0.7199896,659 -174072,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1,0,0.32691553,8344 -174108,COc1cccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)c1,0,0.3914886,5947 -174112,CC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O,0,0.9229177,53 -174156,CC1=C(C(=O)OCCC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1,0,0.24796705,12601 -174165,CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.1331086,20932 -174184,O=C(Nc1cc(Cl)ccc1O)C1CC(c2ccccc2Cl)=NO1,0,0.58353746,1911 -174201,COc1cccc2cc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c(=O)oc12,0,0.5552391,2313 -174208,O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1ccccc1,0,0.7788304,391 -174215,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,0,0.6106367,1592 -174233,O=C(Nc1cccc2ccccc12)NC1CCCCC1,0,0.20564044,15530 -174238,C=CCn1c(SCC(=O)NCCCO)nc2sc3c(c2c1=O)CCC3,0,0.21990131,14496 -174278,CCOC(=O)CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)C1=O,0,0.1466334,20007 -174289,O=C(O)CSCC(=O)N(c1ccccc1)c1ccccc1,0,0.093900844,22914 -174290,O=C(N/N=C/c1cccnc1)c1ccccc1Br,0,0.35753396,7099 -174310,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2,0,0.089820504,23051 -174322,O=C1CCC(=O)N1c1ccccc1,0,0.18004961,17525 -174329,COc1ccc(OC)c(NC(=S)Nc2ccccc2)c1,0,0.39406258,5871 -174330,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.1809602,17458 -174331,CC1CCN(C(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)CC1,0,0.096378475,22820 -174336,Cc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C,0,0.26097384,11780 -174359,CC(=O)Oc1ccc2occ(-c3ccccc3)c2c1,0,0.46071893,4057 -174361,COCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.24256206,12948 -174376,COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC,0,0.44773963,4392 -174392,COc1ccccc1NC(=O)Nc1ccc(C)cn1,0,0.26809698,11318 -174397,O=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccccc1F,0,0.22139423,14397 -174403,O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccccc1O,0,0.48472935,3535 -174418,COc1cccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.22390285,14225 -174423,COc1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.4985903,3274 -174445,Clc1ccccc1/C=N/Nc1cc(N2CCOCC2)ncn1,0,0.4872884,3483 -174457,Cc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.24231505,12960 -174466,COc1ccc(C2(CNC(=O)c3cc(OC)c(OC)c(OC)c3)CCCC2)cc1OC,0,0.4379296,4647 -174472,CCOCCCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.254056,12201 -174478,CC1Oc2ccccc2N(CC(=O)N2CCCC2)C1=O,0,0.08847532,23093 -174491,Cc1ccc(C(O)c2nc3ccccc3n2C)cc1,0,0.51475483,2964 -174512,CC(C)(C)Cc1nnc(NC(=O)c2ccco2)s1,0,0.20279579,15746 -174534,COc1ccccc1C1CC2CCC(C1OC(C)=O)N2Cc1ccccc1,0,0.25796232,11967 -174544,NC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.12594314,21368 -174548,Cc1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,0,0.30363753,9401 -174554,COc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2,0,0.73976284,564 -174561,Cc1ccc(C)c(NC(=O)CCN2CCC(C)CC2)c1,0,0.24644175,12704 -174569,O=[N+]([O-])c1ccc2c(c1)nnn2-c1ccccc1,0,0.42794085,4900 -174596,COc1cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(OC)c1OC,0,0.34333414,7647 -174597,CCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.38108608,6272 -174605,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCCN1CCOCC1,0,0.27744925,10765 -174621,CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.409668,5417 -174643,COc1ccc(CNn2cnnc2)c(O)c1,0,0.13550682,20780 -174651,COc1ccc(OC)c(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)c1,0,0.18703482,16978 -174659,O=C(c1cccc([N+](=O)[O-])c1)N1CCc2ccccc21,0,0.41886285,5170 -174662,CCOC(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.25707725,12013 -174707,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18064371,17477 -174722,Cc1nnc(Nc2ccc(F)cc2)c2ccccc12,0,0.41647932,5232 -174725,CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,0,0.58079714,1950 -174728,Cc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,0,0.3010658,9520 -174747,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.25697014,12018 -174763,Fc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.42835644,4889 -174766,CCN1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.17122807,18201 -174771,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1,0,0.27707374,10785 -174786,Cn1c(=O)c2c(nc(NCCO)n2CCCc2ccccc2)n(C)c1=O,0,0.25338385,12243 -174826,COc1ccccc1CNC(=O)COc1ccc(Br)c(C)c1,0,0.29681173,9737 -174848,O=C(CN1CCCCC1)c1c[nH]c2ccccc12,0,0.13789164,20620 -174870,Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1,0,0.42746964,4913 -174884,CCCCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1,0,0.15664478,19314 -174906,C=CCc1c(C)nc2cc(-c3ccccc3)[nH]n2c1=O,0,0.42848006,4884 -174915,CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1,1,0.3176795,8743 -174941,Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1cccc(Cl)c1,0,0.06784623,23592 -174949,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,0,0.3946453,5858 -174951,O=[N+]([O-])c1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1,0,0.381925,6240 -174954,O=S(=O)(Nc1ncccn1)c1ccccc1,0,0.2284861,13886 -174977,CC(C)(C)Cc1nnc(NC(=O)CCc2ccccc2)s1,0,0.26201513,11705 -175003,CC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.3325758,8099 -175006,CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.42068878,5111 -175014,COc1ccc(CNC(=O)c2c[nH]c3c(OC)cc(OC)cc3c2=O)cc1,0,0.30668753,9257 -175023,O=C(O)c1cnn2c(-c3ccccc3)ccnc12,0,0.13645454,20715 -175031,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,0,0.32418698,8454 -175036,Fc1ccccc1/C=N/Nc1cc(N2CCCCC2)ncn1,0,0.5052369,3138 -175065,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccccc1,0,0.08848647,23092 -175105,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.42150402,5085 -175117,CC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.31367108,8932 -175128,Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1[N+](=O)[O-],0,0.24312897,12906 -175135,Cc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.5543765,2325 -175143,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.22248422,14322 -175148,COc1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1NC(C)=O,0,0.13198392,21018 -175158,CC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18885839,16832 -175165,O=C1COc2ccccc2N1Cc1ccc(Cl)cc1,0,0.3928328,5903 -175166,COc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.2720285,11096 -175169,CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O,0,0.38056716,6292 -175172,C/C(=N\NC(=O)c1cccnc1)c1ccccc1,0,0.39975166,5706 -175186,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)cc3)C2)cc1,0,0.27370352,10987 -175207,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F,0,0.10688446,22358 -175209,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O,0,0.34558272,7570 -175220,CCc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.23254462,13603 -175230,CCC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.20874308,15279 -175231,O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.23024054,13770 -175236,COc1cccc(OC)c1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.29641595,9758 -175261,Cc1cc(NC(=O)CCN2CCCCC2)ccc1Br,0,0.19469564,16403 -175262,COc1ccc(C(=O)N2CCCc3ccccc32)cc1Br,0,0.42177552,5078 -175271,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1,0,0.2436778,12874 -175279,CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1355719,20776 -175289,CN=C1S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C,0,0.42446557,4990 -175316,O=C(CN1CCCCC1)N/N=C/c1cccc(Cl)c1,0,0.21969461,14510 -175323,Cc1cc(NC(=O)COc2ccccc2)ccc1Cl,0,0.22132815,14402 -175351,CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1ccco1,0,0.20745696,15381 -175373,COc1ccc(-c2c(C)nn(-c3ccccc3)c2NC(C)=O)cc1OC,0,0.5144123,2974 -175387,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.20487683,15583 -175396,Oc1ccc2ccccc2c1C=Nc1ccccc1Br,0,0.73897094,567 -175398,O=C(Nc1nccs1)c1cccnc1,0,0.27983224,10636 -175401,COc1ccc(C2(CNC(=O)c3ccccc3)CCCC2)cc1OC,0,0.25464752,12168 -175434,CCc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)CN(CC)CC)s1,0,0.24826264,12576 -175440,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15026677,19745 -175454,CC(Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)O,0,0.24051625,13068 -175460,COc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1,0,0.12159004,21600 -175461,COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.32268807,8521 -175473,CCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.16614386,18614 -175476,Cc1cn(CC(=O)c2ccccc2)c2ccccc12,0,0.3765456,6423 -175501,COc1ccc(C(=O)Nc2cc(C)on2)cc1OC,0,0.20612715,15493 -175503,O=C(c1ccc(Cl)cc1)n1cnc2ccccc21,0,0.36844856,6726 -175504,O=S(=O)(Nc1cccc(Br)c1)c1cccc2nsnc12,0,0.3224364,8533 -175509,COc1ccccc1OCCn1c(C)c(C=O)c2ccccc21,0,0.5636628,2185 -175525,COc1ccc(OCCn2c(N)nc3ccccc32)cc1,0,0.41523233,5265 -175529,COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1OC,0,0.15525803,19421 -175540,Fc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.33608523,7953 -175556,Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1,0,0.5862786,1884 -175557,C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2ccccc2c1=O,0,0.37139484,6615 -175562,Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)O)c1,0,0.23595399,13373 -175563,Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1,0,0.66617113,1031 -175564,COC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1,0,0.19835861,16118 -175569,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C(C)C)cc1,0,0.14514455,20118 -175583,CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2)c1C,0,0.6628285,1065 -175584,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.24798217,12599 -175586,COc1ccccc1C(=O)NCc1ccco1,0,0.20471922,15601 -175590,CCOCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3482034,7452 -175610,CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccccc1Cl,0,0.48810905,3473 -175622,COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1,0,0.56049997,2241 -175627,CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16733144,18522 -175640,CCOc1cc(NC(=O)C(C)C)c(OCC)cc1NC(=O)Nc1ccccc1,0,0.30841446,9171 -175648,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1Cl,0,0.2286814,13870 -175664,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1,0,0.17590864,17837 -175666,COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.20773157,15354 -175673,Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,0,0.51090175,3047 -175699,COc1ccc(NC(=O)c2ccccc2C)cc1,0,0.33328602,8068 -175712,COc1ccccc1N1CCN(/N=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.28238392,10482 -175724,O=C(Nc1ccccc1Cl)Nc1cccc2cccnc12,0,0.5843049,1900 -175728,COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.50022405,3241 -175753,c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.56120044,2233 -175800,Nc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1,0,0.69018716,843 -175805,CNc1nc(NN)nc(Nc2ccccc2)n1,0,0.3306683,8192 -175810,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1,0,0.15151688,19668 -175825,Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1,0,0.44899684,4357 -175829,Cc1cccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)c1,0,0.15447001,19468 -175831,CCCCCCc1nnc(NC(=O)c2ccco2)s1,0,0.23311444,13573 -175838,CC1(C)C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2S1=O,0,0.20103343,15893 -175847,N#Cc1ccccc1NC(=O)CN1CCOCC1,0,0.14688481,19990 -175888,COc1ccccc1C1CC(c2cccs2)=NN1C(=O)CCC(=O)O,0,0.22607313,14063 -175900,COc1ccc(CN2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.38866666,6035 -175906,Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2C)n(C)c1=O,0,0.13452499,20853 -175908,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)NCc1ccccc1,0,0.11581538,21935 -175926,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.15273973,19583 -175933,COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c(OC)c1,0,0.3668263,6788 -175937,Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.33216715,8117 -175940,COc1cc2nc(C3CCC3)n(N)c(=O)c2cc1OC,0,0.34095782,7757 -175949,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCC(=O)NC(C)(C)C,0,0.11237251,22093 -175951,CC(C)(C)NC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.16923077,18372 -175959,Cc1nccn1CC(O)COc1ccc(Cl)cc1Cl,0,0.23129013,13692 -175964,Nc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1,0,0.22849074,13885 -176002,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.21096738,15118 -176003,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1,0,0.16615382,18613 -176011,COc1cccc(-c2csc(N3CCN(C(=S)NCC(C)C)CC3)n2)c1,0,0.31327614,8954 -176012,CCCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2,0,0.26139152,11755 -176034,Cc1ccc2cc(C=O)c(N3CCOCC3)nc2c1C,0,0.63309944,1357 -176057,Cc1c(NCc2cccnc2)cccc1C(=O)O,0,0.10981637,22225 -176066,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1OC,0,0.115838766,21932 -176097,COC(=O)Cn1c(C(O)c2ccccc2)nc2ccccc21,0,0.20507848,15568 -176107,Cc1ccccc1NC(=O)Cc1c[nH]c2ccccc12,0,0.3449839,7591 -176112,O=C1CSC(=Nc2cccc(C(=O)O)c2)N1,0,0.14037329,20453 -176115,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.2935278,9905 -176124,CC1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1,0,0.15236644,19609 -176127,Cc1cccc(N2CCN(C(=O)c3cccs3)CC2)c1C,0,0.39982545,5701 -176131,CCOc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.3621806,6936 -176144,CCc1nc2ccccc2c(C(=O)Nc2cccc(C)c2)c1C,0,0.64947814,1185 -176153,COc1cc2c(cc1OC)C(C(=O)Nc1cc(C)c(OC)c(C)c1)CC(=O)N2,0,0.71601087,682 -176154,C=CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.30695847,9241 -176156,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C(=O)O)c1,0,0.21406047,14880 -176160,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Br)c1,0,0.3062978,9264 -176163,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.6872454,871 -176187,COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,0,0.26159087,11746 -176188,O=C(O)Cn1c2ccccc2c2n[nH]c(=S)nc21,0,0.27930498,10669 -176193,CCOC(=O)Cn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.1778439,17682 -176195,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)Nc1ccc(Br)cc1,0,0.18090476,17460 -176209,CC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O,0,0.19107446,16664 -176211,CCc1nc(N2CCN(C(=S)NCCCOC)CC2)c2c3c(sc2n1)CCCC3,0,0.5973449,1744 -176222,CC1=C(C(=O)OCCC#N)C(c2cc3c(cc2Br)OCO3)NC(=O)N1,0,0.38712648,6081 -176258,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.25867876,11916 -176261,Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.109645456,22233 -176263,COCCN(CCOC)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.25317913,12256 -176266,CN1CCN(Cc2c(F)cccc2Cl)CC1,0,0.232858,13579 -176283,Cc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1,1,0.8170734,257 -176286,CCOc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.7208077,655 -176288,CCn1c(C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.19256553,16549 -176326,Cc1nc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1,0,0.3953644,5836 -176331,O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.62619424,1428 -176332,Nc1cccc(NC(=O)CN2CCOCC2)c1,0,0.15298082,19566 -176376,CCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.17944635,17566 -176381,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.19511327,16379 -176382,COc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1OC,0,0.50711256,3105 -176411,O=C(O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)cc1,0,0.22631216,14049 -176428,COc1cc2c(c(OC)c1OC)-c1ccc(C(=O)O)cc1[C@@H](NC(C)=O)CC2,0,0.6036978,1665 -176434,COc1ccc2c(c1)CCNC2Cc1ccc(OC)c(O)c1,0,0.30388758,9388 -176448,NC(=O)c1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.37701538,6411 -176460,CSc1sc(C(=O)NN)c2c1C(O)CCC2,0,0.38752207,6066 -176477,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.13689277,20681 -176494,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.38609165,6125 -176502,COc1ccccc1CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O,0,0.19245274,16558 -176505,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)N21,0,0.15404464,19498 -176511,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.14654183,20021 -176518,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)N21,0,0.20355885,15686 -176524,O=C(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1,0,0.14499994,20133 -176530,COCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.28087312,10580 -176540,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.13351123,20907 -176548,COc1ccc(C2=CC(=O)CCC2)cc1,0,0.3420259,7712 -176551,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.21566337,14777 -176580,COc1ccccc1C1=CC(=O)CCC1,0,0.3828425,6216 -176582,O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.35893142,7048 -176603,Cc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1,0,0.17870632,17617 -176614,CC1CCC(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.40477192,5543 -176644,O=C1C=C(c2cccc3c2oc2ccccc23)CCC1,0,0.6502878,1177 -176659,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.17737094,17724 -176704,O=C1/C(=C/c2cccnc2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.29913002,9613 -176710,CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.41023844,5399 -176712,COc1ccc(/C=N/NC(=O)c2cccc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)n2)cc1OC,0,0.7810216,381 -176731,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)OC(C)C3)n2)c1,0,0.5682025,2132 -176737,CCCn1nc(NC(=O)CC)c2cc3cccc(C)c3nc21,1,0.8682627,131 -176742,CCN1CCN(Cc2nnc(-c3ccc(C)cc3)o2)CC1,0,0.183056,17283 -176744,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,0,0.32586947,8391 -176748,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3C)nc(=O)n1CC2,0,0.56492144,2172 -176761,COc1ccc([C@H]2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.35852578,7065 -176762,COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccccc1,0,0.0861067,23166 -176766,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)CCC(=O)O)CC2,0,0.27786916,10741 -176770,CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.45922962,4099 -176771,C[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)O,0,0.37757996,6389 -176773,Cc1ccc(-c2nnc(CN3CCCCC3C)o2)cc1,0,0.14662465,20010 -176776,CC(C)CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,0,0.2779752,10734 -176780,CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O,0,0.16908999,18380 -176785,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1,0,0.18541294,17108 -176802,CCOC(=O)C(C)On1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.3431948,7652 -176803,CCCC(NC(=O)C(C)NC(=O)CO/N=C1\C=C2CCC3C4CCC(C(C)=O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(=O)O,0,0.22180621,14373 -176808,Cc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.41359866,5301 -176810,COC(=O)[C@H](C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.3706824,6633 -176813,O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.19102678,16669 -176819,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.21548069,14787 -176838,CCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O,0,0.12553339,21398 -176865,COc1cccc(OC)c1OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.50626576,3123 -176866,O=C(Nc1ccccc1)c1ccc(=O)[nH]n1,0,0.20322315,15712 -176881,CN1CCN(c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,0,0.5875536,1862 -176882,COc1cccc(N2[C@@H](CC(C)=O)c3ccccc3S2(=O)=O)c1,0,0.16330792,18833 -176899,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3cccc(Cl)c3)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C,0,0.4411214,4571 -176903,COc1ccccc1-c1ccc(O[C@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc1C(=O)NCCc1ccccc1,0,0.3710208,6624 -176910,COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.27181268,11106 -176913,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(C(C)C)cc1,0,0.60864764,1607 -176927,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCC(=O)O)c(C)c12,0,0.2130744,14959 -176931,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl,0,0.27207273,11092 -176939,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.6225811,1463 -176941,Cc1cccc(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.68257695,894 -176943,COc1ccc(C(=O)NCCc2cnc[nH]2)cc1OC,0,0.1873078,16955 -176956,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1cccc(F)c1,0,0.115263164,21961 -176966,COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1OC,0,0.3605982,6988 -176969,O=c1c(-c2ccc(O)cc2)coc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,0,0.5873022,1864 -176971,Cc1nc2c(Cl)cccc2c2c1CC(CBr)O2,0,0.36450204,6865 -176979,COC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.6607226,1084 -176982,COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O,0,0.7934414,338 -176988,O=C1Nc2ccc(Br)cc2C(c2ccccc2)=NC1O,0,0.6552836,1146 -177003,CCCCCCCCN1[C@@H](CC(=O)OCC)c2ccc(C(F)(F)F)cc2S1(=O)=O,0,0.13974713,20496 -177005,COc1ccc(CN2[C@@H](CC(=O)O)c3cc(F)ccc3S2(=O)=O)cc1,0,0.16489965,18712 -177013,CC1CN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.2584718,11936 -177029,Nc1nc(NCc2ccccc2)n(-c2ccccc2)n1,0,0.31376636,8926 -177039,Fc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.1356976,20762 -177042,Cc1ccc2c(CN3CCCCC3CCO)cc(=O)oc2c1,0,0.28585884,10292 -177047,O=C(Cc1cc(=O)oc2cc(O)ccc12)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.24839135,12568 -177069,CC(C)n1ncc(N2CCOCC2)c(Cl)c1=O,0,0.2074882,15376 -177078,O=C1CSC(=S)N1c1ccc(Cl)c(Cl)c1,0,0.29151204,10017 -177083,Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc12,0,0.14792773,19915 -177084,CCCCn1nc(NC(=O)CC)c2cc3cc(OC)ccc3nc21,1,0.8024997,299 -177098,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1,0,0.23948126,13148 -177104,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)c1OC,0,0.18325432,17266 -177107,Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1,0,0.0618128,23663 -177112,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.23691376,13324 -177134,CCCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc21,0,0.8492226,171 -177140,CC(C)(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1,1,0.76905984,426 -177141,O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21,0,0.7448536,544 -177154,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1,0,0.58577126,1889 -177176,Cc1ccc(-n2c(C)c(C)c3c(NCCO)ncnc32)cc1,0,0.43440133,4733 -177189,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.42789543,4901 -177190,COc1cccc(-c2coc3cc4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1,0,0.5035432,3174 -177198,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1,0,0.14358065,20244 -177205,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.34623295,7542 -177208,COc1cccc(N2[C@@H](CC(C)=O)c3ccc(/C=C/C(C)=O)cc3S2(=O)=O)c1,0,0.26854688,11287 -177219,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1C(C)C,0,0.1479501,19913 -177232,O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccc(Cl)c(Cl)c1,0,0.1632681,18837 -177233,O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccccc1,0,0.13895619,20539 -177241,CNC(=O)N(O)C1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C,0,0.32764506,8314 -177245,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.16233397,18911 -177247,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.137688,20633 -177255,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.17545873,17871 -177264,COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1,0,0.14899611,19849 -177275,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.13991451,20482 -177288,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.19211662,16584 -177297,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.26627353,11434 -177299,COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1,1,0.9225587,54 -177303,COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(NC(C)=O)C1=O)S2,0,0.6193899,1493 -177305,COc1cc2[nH]c3c(OC)ncnc3c2cc1OC,0,0.5400622,2522 -177318,Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.21927635,14535 -177328,Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1,0,0.31426147,8902 -177353,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1,0,0.66224384,1073 -177375,CCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1,0,0.32611647,8377 -177389,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCCCO)CC(=O)N21,0,0.16341853,18819 -177403,NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.22767715,13944 -177405,Cc1c(NC(=S)NC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C,0,0.31322742,8960 -177406,CCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12,0,0.19338381,16490 -177434,CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.23650903,13346 -177455,Cc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)cc1C,0,0.14107409,20403 -177461,Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc12,0,0.40325177,5588 -177473,Oc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1,0,0.70678943,736 -177483,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O,0,0.524012,2788 -177496,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1,0,0.21385098,14896 -177514,COC(=O)C1(C)CC1(c1ccccc1)c1ccccc1,0,0.2357488,13383 -177520,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.16628247,18602 -177532,COc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1,0,0.14123605,20397 -177545,Cc1ccnc(Cc2ccccc2)n1,0,0.31432527,8897 -177565,COc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1,0,0.23019384,13773 -177567,Brc1ccc2c(c1)CN1CCCC1=N2,0,0.26670647,11407 -177568,C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)C1CCC2=O,0,0.4683925,3860 -177571,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC,0,0.13435201,20862 -177593,CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.43069106,4828 -177596,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(OC)cc1,0,0.37886304,6341 -177610,CCOC(=O)Cc1csc(N/N=C\c2ccc(N(C)C)cc2)n1,0,0.41552022,5259 -177615,CCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)ccc1O,0,0.27609015,10846 -177617,CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O,0,0.1629581,18863 -177627,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C)cc1,0,0.3949433,5852 -177648,Oc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.10003915,22669 -177650,CCCCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.19048566,16708 -177687,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1,0,0.38257116,6227 -177692,CC(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1O,0,0.36848322,6724 -177698,O=C(CC(=O)NCc1ccc(Cl)cc1)NCc1ccccc1,0,0.22866893,13872 -177701,COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.26438972,11555 -177702,CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.56667346,2151 -177703,CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.24628538,12712 -177705,Fc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.52347237,2804 -177715,COc1ccc(Cl)cc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.08197333,23295 -177717,COc1ccccc1NC(=O)c1nn(C)c(C(=O)Nc2ccccc2OC)c1[N+](=O)[O-],0,0.51385427,2988 -177729,CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1O,0,0.8823779,106 -177758,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.4823027,3576 -177790,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.51146346,3036 -177796,CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.1453456,20102 -177811,COc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1,0,0.2437039,12869 -177818,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3,0,0.5796917,1966 -177820,C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.575636,2021 -177825,COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O,0,0.13808446,20602 -177835,Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.15074256,19718 -177850,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCCCO,0,0.16292088,18870 -177857,CC(C)CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.18113276,17442 -177871,COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)ccc1OC(C)C,0,0.41912407,5159 -177878,CCCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.38368535,6193 -177879,CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.10983697,22224 -177880,CCCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.3269043,8345 -177887,COc1ccccc1Oc1cn[nH]c1-c1ccc(O)cc1O,0,0.7350456,582 -177898,Cc1ccc(-n2c(/C=C/c3ccccn3)nc3ccccc3c2=O)cc1,0,0.7804798,382 -177907,COc1ccc(/C=N/NC(=O)c2cc3cc(OC)c(OC)cc3[nH]2)cc1,0,0.8222382,238 -177916,CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1,0,0.19909833,16058 -177928,Cc1cc2oc(=O)cc(CN3CCOCC3)c2c(C)c1Cl,0,0.39867672,5733 -177931,O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCCCC3)c(O)ccc12,0,0.5914923,1814 -177944,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.2942434,9868 -177948,CC(=O)N1c2ccccc2-c2nc3ccccc3n2C1C,0,0.46440408,3968 -177954,CCOC(=O)c1ccc(CC2SC(N)=NC2=O)cc1,0,0.16466433,18733 -177961,Cc1ccc(Cn2ncc3c(NCCN(C)C)ncnc32)cc1,0,0.1665182,18582 -177963,CN1CCN(Cc2nnc(-c3ccccc3)o2)CC1,0,0.11640272,21905 -177987,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1Cl,0,0.3297346,8224 -177993,Cc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.2952189,9818 -178014,CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.6367301,1322 -178017,CCCc1cc(=O)oc2c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.37732095,6401 -178029,CCOC(=O)CNC(=O)C1(/C=C/c2ccccc2)CC(=O)N1c1ccc(C)cc1,0,0.33415055,8033 -178032,Cc1nc2ccc(Br)cc2c2c1CC(CO)O2,0,0.4842618,3542 -178035,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1C,0,0.20805475,15327 -178051,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O,0,0.17605118,17829 -178052,C[C@]12CCC(=O)C=C1CC[C@@H]1C2[C@H](O)C[C@]2(C)C(=O)CCC12,0,0.30581632,9290 -178059,COc1ccc(Cc2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC,0,0.4511803,4306 -178061,C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.6886588,856 -178073,CCOC(=O)COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.33534995,7992 -178077,O=C(CCl)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.81214345,269 -178087,CCn1c(=O)c(C(=O)NCCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,0,0.34008443,7798 -178092,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.23207287,13631 -178105,CCCn1c2ccc(C)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.16638051,18592 -178128,COc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1,0,0.40422487,5563 -178160,CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1)C(N)=O,0,0.13471633,20834 -178164,Cc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1,0,0.61310184,1564 -178177,COC(=O)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1,0,0.26123372,11762 -178179,CSCCC(NC(=O)CCC(=O)OC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O,0,0.21677713,14706 -178182,CCC(NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.3058308,9288 -178206,COc1ccccc1-c1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.5664211,2156 -178222,CC(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.28142184,10538 -178241,COc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1,0,0.81172544,270 -178262,COc1ccc(OC)c2[nH]c(C(=O)N3CCC(C(=O)O)CC3)cc12,0,0.25661957,12040 -178264,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCC(=O)O)c12)OC(C)(C)CC3,0,0.07269702,23511 -178271,O=C(CN1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.25822362,11949 -178275,C=CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.6915454,839 -178279,COc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1,0,0.532575,2647 -178292,C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1,0,0.10407722,22475 -178293,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.2707858,11169 -178303,COC(C[C@@H](O)C[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.21497585,14821 -178315,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCOCC1,0,0.09010046,23045 -178320,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.54590535,2444 -178330,COC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccccc1C(=O)OC,0,0.29106194,10044 -178337,CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.43662786,4680 -178345,CCOC(=O)COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.34980845,7386 -178386,CCC(=O)c1cn([C@@H](CCC(OC)OC)CC(=O)OC(C)(C)C)cc1CC,0,0.25681385,12026 -178420,COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1,0,0.17895691,17589 -178435,O=C1NCC(COc2ccc([N+](=O)[O-])cc2)O1,0,0.18695201,16984 -178445,CC(C)n1cc(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc21,0,0.33345574,8062 -178464,CCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.42998102,4842 -178474,CCOC(=O)COn1c(=O)c(-c2ccc(OCC)cc2)[n+]([O-])c2ccccc21,0,0.34006232,7799 -178476,O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1,0,0.20175032,15828 -178482,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2CCCc1ccccc1,0,0.09447434,22895 -178509,COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCCC#N)cc1)N(C)CC2,0,0.43599057,4691 -178513,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1cccc(Br)c1,0,0.22267504,14312 -178516,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O,0,0.16302417,18856 -178529,CCc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,0,0.39674157,5797 -178533,CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.24314402,12901 -178538,CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O,0,0.18571647,17084 -178573,CCOc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-],0,0.5539779,2337 -178578,COC(C/C=C/[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.30969208,9119 -178584,Fc1ccc(Br)cc1SCCc1ccncc1,0,0.31624517,8829 -178590,C=C(C)COc1ccc(-c2ncncc2-c2ccccc2OC)c(O)c1,0,0.59292644,1795 -178594,Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1C,0,0.6275063,1414 -178601,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3,0,0.056753654,23706 -178625,Cc1ccc(-c2cc(NC(=O)c3ccccc3)on2)cc1,0,0.4238352,5007 -178634,COCCNC(=O)Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O,1,0.6509394,1170 -178639,CCC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.2893387,10121 -178641,CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c(C)s3)CC2)cc1,0,0.35282072,7254 -178653,O=C(O)[C@@H]1CCCN1C(=O)CCc1c[nH]c2ccccc12,0,0.13097723,21080 -178655,COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC,0,0.533051,2636 -178659,NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.7781881,392 -178667,CN1CCc2c(sc3nc(NN)n(-c4ccc(Cl)cc4)c(=O)c23)C1,0,0.4787858,3656 -178678,CC(C)c1ccc2oc(=O)cc(CN3CCCCC3)c2c1,0,0.32008594,8632 -178689,COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=C(C#N)C#N)CC2)cc1,0,0.45410702,4229 -178699,COC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.6101021,1596 -178703,O=C(Nc1cccc2ncccc12)c1cccc(Br)c1,0,0.5116692,3029 -178706,COc1ccc(OC)c(NC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.3394292,7830 -178728,O=[N+]([O-])c1cc(NCCO)c(N2CCCCCC2)c2nonc12,0,0.4502104,4326 -178759,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.25093454,12412 -178768,Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1,0,0.122840315,21539 -178780,COc1ccc(-c2noc3c2-c2nc(-c4ccccc4C)sc2CC3)cc1,1,0.58743536,1863 -178810,O=C(c1cc2cc(F)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1,0,0.22172794,14382 -178811,Cc1nn2c(N3CCOCC3)cc(C(C)C)nc2c1-c1ccccc1,0,0.40471232,5545 -178816,COc1ccc(-c2noc3c2-c2nc(-c4ccc(C)cc4)sc2CC3)cc1,0,0.6180762,1511 -178818,CCCc1nc2c(s1)CCc1onc(-c3ccc(OC)cc3)c1-2,0,0.5108636,3048 -178845,CCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC,0,0.14613064,20052 -178849,CC(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2,1,0.10838534,22290 -178873,CC(C)CNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.11886797,21763 -178883,O=Cc1ccc2ccc3cccnc3c2n1,1,0.7568644,480 -178894,COc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.57404065,2051 -178902,CCC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12,0,0.43374467,4751 -178914,O=C1c2ccccc2C(=O)N1CC(O)COc1ccc(Cl)cc1,0,0.18689066,16989 -178918,Oc1ccccc1CNc1nccs1,0,0.2769703,10791 -178922,O=C(O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.21687976,14691 -178930,COc1ccc(Nc2ccc(Cl)nn2)cc1,0,0.33953834,7827 -178936,COc1ccc(OC)c(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)c1,0,0.2655361,11484 -178962,COc1ccc2[nH]c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)c2c1,0,0.39993563,5698 -178976,COCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCOC,0,0.109465316,22239 -178991,Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl,0,0.39033931,5990 -178997,O=C(O)c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.087719195,23119 -179012,CCC(C)(CCNC(=O)Cc1ccccc1)c1ccccc1OC,0,0.20873454,15280 -179027,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.4057387,5518 -179028,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(CCC(N)=O)C(=O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.1627392,18879 -179032,CCOc1cc(C(=O)N2CCC(CC3CC(c4ccccc4)=NO3)(C(=O)NCc3ccc(OC)cc3)CC2)cc(OCC)c1OCC,0,0.32775107,8310 -179042,Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C,0,0.3365207,7940 -179068,COc1ccc(/C=C/C(=O)Nc2cccnc2Cl)cc1,0,0.65417033,1150 -179076,COc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1,0,0.5594951,2253 -179078,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.23272882,13590 -179101,Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C,0,0.60309094,1668 -179111,O=C1[C@@H]2CSCN2C(=O)CN1Cc1c(F)cccc1Cl,0,0.10162897,22591 -179128,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C#N)cc12,0,0.44122413,4567 -179131,COc1cc2[nH]c(C(=O)N3CCN(C)CC3)cc2c(OC)c1OC,0,0.518059,2905 -179133,O=C1N[C@@H](Cc2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1,0,0.18218446,17358 -179148,CC(C)n1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2859498,10290 -179165,Cc1nc2ccccc2c(=O)n1CCc1ccc(O)cc1,0,0.35079727,7345 -179166,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@]3(Br)C[C@@H]12,0,0.15373975,19524 -179169,c1ccc(-c2cnnc(-c3ccccn3)n2)cc1,0,0.43529552,4706 -179182,CCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C,0,0.29689962,9734 -179194,CCOc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.1274658,21287 -179199,FC(F)(F)c1ccccc1N1CC1c1ccncc1,0,0.3396049,7820 -179208,O=C(O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.2800995,10622 -179209,COc1ccccc1/C=C(\C#N)C(=O)c1cccn1C,0,0.55258703,2360 -179219,Cc1ccc(-c2n[nH]c(=S)nc2-c2ccc(C)cc2)cc1,0,0.59418404,1781 -179222,COc1ccc(CNc2cc(C)ccn2)c(O)c1,0,0.41130602,5373 -179224,Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1,0,0.36209986,6940 -179232,COc1ccc(-c2cc(C3CCN(CC(O)C(F)(F)F)CC3)[nH]n2)cc1,0,0.29408297,9876 -179243,CCOC(=O)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.2394107,13156 -179244,C=CCn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,0,0.3132458,8956 -179252,O=C(N/C=N/O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.30411506,9373 -179258,O=C(CNC(=O)c1ccc(Cl)cc1)NC(CO)c1ccccc1,0,0.20789549,15343 -179346,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.21188508,15037 -179352,CCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.25421035,12192 -179356,CCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O,0,0.3514268,7317 -179366,CC(=O)NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O,0,0.1729517,18070 -179368,COc1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1,0,0.4796707,3636 -179399,COc1ccc(-c2noc(=O)n2Cc2ccc(F)cc2Cl)cc1,0,0.4224607,5054 -179406,COc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1,0,0.6594725,1099 -179417,COc1cccc(NC(=S)N(C)C2CCN(C)CC2)c1,0,0.32656533,8354 -179419,CCOC(=O)c1ccc(N2C(=O)C=C(N3CCOCC3)C2=O)cc1,0,0.2261312,14059 -179426,COc1cccc(/C=C2\NC(=O)NC2=O)c1O,0,0.71426,691 -179438,Cc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1,0,0.3256651,8401 -179440,CC(C)CC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.19684967,16233 -179458,COc1ccccc1N1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1,0,0.54601747,2441 -179462,CCC1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1,0,0.22054502,14450 -179468,COc1ccccc1/C=C/c1ccc2cccc(O)c2n1,0,0.9407427,31 -179469,Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN,0,0.3109419,9055 -179472,CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1,0,0.24851894,12560 -179476,COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.94444674,27 -179500,CCN(c1ccc(C)cc1C)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.2791004,10681 -179519,Cc1nnc2c(NCC(C)c3ccccc3)nc3ccccc3n12,0,0.47080407,3807 -179561,CCOc1ccc(CCNc2nc3ccccc3n3c(C)nnc23)cc1OCC,0,0.62941784,1395 -179576,COCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.1869822,16980 -179591,CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,0,0.35137814,7320 -179609,O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1,0,0.26245165,11687 -179625,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.09374132,22921 -179626,Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.51784503,2910 -179629,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccco1,0,0.12811638,21251 -179632,O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(O)c(O)c1,0,0.3577203,7093 -179634,CCCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.1276474,21274 -179654,COC(=O)C1CN(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2O1,0,0.20972675,15195 -179656,COc1ccc(S(=O)(=O)Nc2noc3ccccc23)cc1OC,0,0.38728428,6073 -179658,Cc1nc2c(-c3ccccc3)cnn2c(N)c1-c1ccccc1,0,0.6663213,1030 -179677,COCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3,0,0.37155324,6611 -179684,Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O,0,0.07757959,23402 -179716,COCCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.25387,12214 -179720,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cccc(F)c1,0,0.39858118,5738 -179747,CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1,0,0.27914223,10680 -179748,COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)c(OC)c1,0,0.2881116,10180 -179754,CC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(O)cc12,0,0.37822273,6360 -179759,CCc1ccc(-n2cnc3cc(C(=O)NCC(OC)OC)ccc32)cc1,0,0.3101644,9090 -179775,O=C(O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1,0,0.27532613,10882 -179807,COc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.4395361,4599 -179808,CCc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.31377345,8925 -179822,CC(=O)c1cccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,0,0.18261483,17316 -179824,CC(C(=O)O)n1c2ccccc2c2cnn(C)c(=O)c21,0,0.2766465,10817 -179830,COc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)c(OC)c1,0,0.06885953,23582 -179833,Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.32896283,8258 -179840,COC(=O)C1CN(C(=O)COc2ccc(Cl)c(C)c2)c2ccccc2O1,0,0.16250226,18904 -179849,CCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.28340375,10432 -179893,CCN(CC)C(=O)c1ccc(S(=O)(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.35619715,7141 -179903,CSc1ncc(C(=O)Nc2cc(C)ccc2C)c(C)n1,0,0.45280004,4263 -179912,CCC1CN(C(=O)NCc2ccc(C)cc2)c2ccccc2O1,0,0.22947422,13815 -179920,O=C(O)CCCN1C(=O)c2ccccc2Sc2ncccc21,0,0.24577,12744 -179929,Cc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.40649506,5502 -179931,Cc1ccc(-c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1,0,0.35004747,7377 -179940,COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c1,0,0.4980757,3285 -179943,O=c1ccc(-c2ccccc2)nn1Cc1ccc(F)cc1,0,0.34653234,7524 -179976,O=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.4519835,4282 -179987,O=C(Cc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.22926337,13828 -179997,C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O,0,0.28018218,10616 -180002,COC(=O)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.14951837,19806 -180007,COc1ccccc1Nc1ncnc2c1c(C)c(C)n2CCCN(C)C,1,0.45914337,4102 -180014,Cc1nc2nc(SCc3ccccc3)[nH]n2c(=O)c1C,0,0.18586525,17072 -180021,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n2C,0,0.21127395,15082 -180049,COc1ccc(N2CCN(C(=O)c3[nH]c4ccc(OC)cc4c3C)CC2)cc1,0,0.5545996,2320 -180058,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.1728685,18078 -180122,CCOc1ccc2[nH]c(C(=O)N/N=C/c3cccc(OC)c3OC)cc2c1,0,0.83851874,190 -180143,COc1cccc(OCc2nn3c(=O)c(-c4ccccc4)nnc3s2)c1,0,0.31880057,8687 -180145,CCn1cc(C(=O)N[C@@H](C)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.15132622,19681 -180161,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(OC)c([N+](=O)[O-])c1)NCC2,0,0.6771249,942 -180163,COc1ccc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1,0,0.6927381,829 -180176,C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)O,0,0.7283676,614 -180226,C=CCOc1cccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1,0,0.5915409,1812 -180235,C=CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.52507216,2771 -180240,CCOc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(C)(=O)=O)cc1,0,0.32594803,8387 -180260,CCC(=O)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.37547258,6469 -180286,CCCCc1nc2c(C)c(N)cnc2n1Cc1cccc([N+](=O)[O-])c1,0,0.6606436,1086 -180309,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1cccnc1,0,0.09696594,22803 -180316,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cc(Cl)ccc1Cl,0,0.40479136,5542 -180331,Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,0,0.34014633,7797 -180342,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1Cl,0,0.5729633,2063 -180350,CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.39948612,5710 -180351,COc1ccccc1N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O,0,0.87491137,119 -180354,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1,0,0.29575804,9789 -180363,NC1=NC(=O)/C(=C/c2cccc(F)c2)S1,0,0.59373593,1787 -180366,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.22842798,13890 -180374,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.32130647,8582 -180376,CCNCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OCC)cc21,0,0.33935618,7832 -180384,CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1,1,0.8721316,123 -180385,Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1,0,0.40547866,5527 -180391,Cc1ccc2[nH]c3nc(SCC#N)nnc3c2c1,0,0.47315934,3764 -180423,COc1cccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)c1,0,0.8110356,273 -180444,NC1=NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1,0,0.745042,542 -180467,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,0,0.39521703,5846 -180490,CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.3438424,7632 -180513,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(O)cc1,0,0.524014,2787 -180550,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc([N+](=O)[O-])c1,0,0.44672465,4428 -180559,NS(=O)(=O)c1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.4046315,5549 -180576,O=C(O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F,0,0.16611905,18617 -180584,CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.7962687,324 -180593,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)cc1Cl,0,0.17790395,17677 -180608,O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Br)cc1,0,0.32619113,8372 -180622,C=CCn1cccc(C(=O)Nc2ccc(C)cc2)c1=O,0,0.2772363,10777 -180634,CO/N=C(/COc1ccc(F)cc1)c1ccc(OC)cc1,0,0.3102368,9087 -180635,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O,0,0.21015392,15169 -180639,c1ccc2sc(C3CCNCC3)nc2c1,0,0.2989,9630 -180644,CCn1c(C)cc(=O)cc1-c1ccc(Cl)cc1,0,0.41271856,5326 -180686,CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.1971628,16203 -180694,Cc1occc(=O)c1OCc1c(Cl)cccc1Cl,0,0.30494627,9329 -180697,NC(=S)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.24264173,12941 -180705,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1,0,0.15202568,19631 -180712,CC(O)c1ccc(Oc2cnccn2)cc1,0,0.20957284,15205 -180713,C#CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.26425382,11570 -180720,CN1CC(C(=O)c2ccc(F)cc2)C(c2ccc(F)cc2)C1,0,0.25669482,12032 -180735,COc1ccccc1C(C#N)c1cccc(Cl)n1,0,0.46089196,4052 -180749,O=C(Nc1nccs1)c1cccnc1Cl,0,0.2827534,10467 -180768,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(Cl)cc32)cc1,0,0.3089102,9143 -180795,CC1(C)COCN1C(=O)c1ccc(C#N)cc1,0,0.2644304,11549 -180801,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccc3)CC2)c1,0,0.17854735,17631 -180806,COc1ccccc1CNC(=O)c1cc(C(C)=O)c[nH]1,0,0.17412493,17985 -180832,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,0,0.18105055,17450 -180842,CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.51052725,3055 -180875,CC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,0,0.7969816,319 -180893,O=C1CSC(c2cccc(O)c2)N1Cc1ccccc1,0,0.18753271,16939 -180900,O=C(NCc1ccccc1)c1cccn(Cc2cccc(Cl)c2)c1=O,0,0.37628755,6434 -180953,COc1ccc(OC)c2nc(-c3cccnc3)ccc12,0,0.71667236,680 -180960,CN1CCN(C(=O)c2cc(Br)cn2C)CC1,0,0.20956089,15207 -180964,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.153279,19549 -180965,CC(=O)c1cnc(Oc2cc(Cl)ccc2Cl)nc1C,0,0.4672556,3890 -180982,CSc1cccc(-n2ccc(=O)c(C)c2C)c1,0,0.45261154,4268 -180983,O=C(c1cn(Cc2ccccc2F)c2ncccc12)C(F)(F)F,0,0.22333692,14268 -180998,COc1ccc(CN2CCSc3sccc3C2=O)cc1,0,0.3161356,8832 -181003,COc1ccccc1-c1nc2cc(Cl)ccc2c(=O)n1O,0,0.5058374,3128 -181008,O=C(NCc1ccccn1)Nc1ccc(F)cc1F,0,0.20320094,15713 -181009,Cc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1,1,0.58447695,1897 -181016,COc1ccc(-c2nc3ccccn3c2Cl)cc1,0,0.51318973,3001 -181019,C=CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.37723547,6407 -181029,Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O,0,0.60566384,1641 -181044,CCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,0,0.27823037,10726 -181047,O=C(NCCc1ccccc1)C1COc2ccccc2O1,0,0.21685731,14697 -181067,CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.19572283,16324 -181093,Nc1cccnc1S(=O)(=O)c1ccccc1,0,0.45664078,4153 -181096,O=C(CC(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F,0,0.24625975,12714 -181122,Clc1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.59616727,1761 -181132,Fc1ccc(-c2ccnn2-c2ccccc2)cc1,0,0.3138744,8921 -181136,C=CCNC(=O)N1CCC(c2nc3ccccc3s2)CC1,0,0.18622577,17037 -181146,O=C(c1ncc[nH]1)c1ccccc1Cl,0,0.26728088,11365 -181149,CCOC(=O)CSc1nnc(NC(=O)CN2CCN(C=O)CC2)s1,0,0.20198286,15805 -181152,O=C(O)CSc1nnc(NC(=O)CN2CCOCC2)s1,0,0.058528356,23698 -181169,CCOc1ccc(NCCC(O)c2ccc(F)cc2)cc1,0,0.39030692,5992 -181176,CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1,0,0.36217496,6937 -181206,O=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O,0,0.16982692,18319 -181220,Cc1ccc(SCC(=O)c2cc(C)c(O)c(C)c2)cc1,0,0.37052104,6642 -181229,Clc1ccc2nc(-c3ccc(Cl)nc3)[nH]c2c1,1,0.6551302,1147 -181235,O=C(O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.29156756,10013 -181243,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1,0,0.18322833,17268 -181249,COC(=O)c1ccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1,0,0.40378729,5574 -181250,O=[N+]([O-])c1ccccc1CCc1cnc(Cl)s1,0,0.32386538,8471 -181255,COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)O)cc1OC,0,0.25175577,12357 -181278,Cc1ccc(-c2ccnc3c(Br)c(C)nn23)cc1,0,0.4394673,4604 -181283,Clc1ccc(CNc2cnccn2)cc1Cl,0,0.29808313,9680 -181295,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.36052692,6991 -181303,CC(=O)c1ccc(-n2ccc(=O)cc2)cc1,0,0.36978996,6669 -181326,CN(C)CCCNC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1,0,0.25847942,11934 -181335,CC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1,0,0.19359311,16469 -181343,COC(=O)c1c(C(=O)OC)c(-c2cccc(F)c2)n2c1CS(=O)C2,0,0.24820605,12579 -181368,CC(C)(C)c1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1,0,0.28039712,10602 -181404,COc1cccc(-c2onc3ccc(C(C)=O)cc23)c1,0,0.5892864,1846 -181415,COc1ccccc1S(=O)(=O)c1c(C)cc(C)[nH]c1=O,0,0.4218105,5074 -181420,O=c1[nH]cccc1-c1nc2ccccc2[nH]1,0,0.4428745,4523 -181441,Cc1nnsc1S(=O)c1ccc(F)cc1,0,0.27395117,10975 -181443,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1,0,0.19331783,16498 -181447,COc1cccc(C(=O)CC(C(=O)O)c2ccc(Cl)cc2)c1,0,0.31745362,8757 -181452,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1F,0,0.38522968,6151 -181477,COC(=O)c1scc(C)c1NC(=O)c1ccccc1F,0,0.3177234,8739 -181478,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.1855344,17096 -181496,C/C(Cn1ncc(N2CCOCC2)c(Cl)c1=O)=N\O,0,0.6766309,948 -181497,Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1,0,0.43312454,4775 -181503,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccc(OC)c(OC)c1)cn2C,0,0.25812724,11959 -181511,CCC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.05394291,23727 -181543,CCOc1ccc(N(CC)S(=O)(=O)c2cccc3nsnc23)cc1,0,0.37767896,6384 -181564,COc1ccc2c(c1OC)C(=O)N(c1ccc(F)cc1)C2,0,0.40811604,5462 -181569,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.4874085,3482 -181575,Cc1cc(C(=O)Nc2ccncc2)ccc1[N+](=O)[O-],0,0.37296322,6547 -181594,Nc1nnnn1/N=C/c1ccc(F)cc1,0,0.24700901,12660 -181603,O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)nc2ccccc12,0,0.81749284,256 -181604,COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1C,0,0.7670144,432 -181607,CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)cc3)[nH]c2c1,0,0.22612205,14061 -181608,CC(=O)C(C(C)=O)C(c1ccccc1)c1nc2ccccc2[nH]c1=O,0,0.38570926,6137 -181611,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.3026278,9446 -181612,O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1O,0,0.4444483,4475 -181622,Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.42089486,5103 -181674,CCOC(=O)C1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1,0,0.22937296,13822 -181683,Cc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)c1,0,0.36933678,6689 -181686,CCOn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.45939875,4094 -181687,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F,1,0.6577524,1119 -181697,Cc1cc(C)cc(OCC(O)Cn2nc(C)cc2C)c1,0,0.28727338,10217 -181702,CCN(CC)c1nc(-c2ccc(C(=O)NN)cc2)nc(-c2ccc(C(=O)NN)cc2)n1,0,0.5633386,2188 -181703,CCOP(=O)(OCC)c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1O,0,0.4201725,5127 -181708,CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CC)ccc1-2,0,0.39216122,5926 -181720,Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.16639455,18590 -181723,N#Cc1c(/N=C/c2ccc(-c3ccccc3C(=O)O)o2)sc2c1CCCC2,0,0.59692574,1747 -181726,COc1ccc(C(=O)/C=C2\NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.67490566,963 -181736,CCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1,0,0.31802174,8727 -181739,CCOCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OCC)cc1,0,0.4275277,4912 -181741,COc1ccc(N(C)C(=O)Cn2c(=O)oc3ccccc32)c(OC)c1,0,0.1789368,17592 -181744,COc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,0,0.3897484,6008 -181746,CC(C)CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.19581522,16318 -181753,CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.2852632,10329 -181754,COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)ccc1O,0,0.57179874,2079 -181773,Cc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.22854573,13881 -181831,CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)ccc21,0,0.2988366,9633 -181860,O=C(O)c1ccccc1NC(c1ccccc1)c1ccc(Cl)cc1,0,0.34094632,7759 -181861,CCOc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1,0,0.19351588,16475 -181866,COc1ccc(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)cc1,0,0.5570792,2291 -181869,CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1,0,0.7137258,695 -181872,COc1cc(Br)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1OC,0,0.54238313,2491 -181899,CN(C)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.44608653,4440 -181920,COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3c(OC)cccc3OC)cc12,0,0.3694734,6684 -181926,O=C(NCCCO)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1,0,0.7205434,657 -181941,CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1,0,0.4913437,3417 -181980,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCC(=O)O)c(C)c32)c1C,0,0.23158155,13673 -181982,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)O)c(C)c12,0,0.37232536,6570 -181996,COc1cc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)[nH]c2cc1OC,0,0.6118517,1577 -182004,Cc1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1C,0,0.5685825,2126 -182009,Cc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1C,0,0.760923,453 -182020,O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc21,0,0.7035675,762 -182028,CCCn1c2ccccc2c2cn[nH]c(=O)c21,0,0.43064013,4831 -182045,Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc(=O)oc12,0,0.16496447,18707 -182053,N#Cc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1,0,0.6574683,1124 -182057,O=c1c2c(-c3cccc([N+](=O)[O-])c3)ccnc2[nH]n1-c1ccccc1,0,0.6132581,1562 -182074,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,0,0.43261826,4784 -182078,O=C(COc1ccc(Cl)cc1)NCCc1cnc[nH]1,0,0.15541382,19405 -182092,COc1ccc2c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)cc(=O)oc2c1C,0,0.1820403,17368 -182118,CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(C)c(C)c4)ccc3n2)CC1,0,0.75239813,510 -182128,CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.29711786,9724 -182148,CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F,0,0.33416432,8031 -182169,Cc1cc(C)n(CC(O)COc2ccc(F)cc2)n1,0,0.16127454,18988 -182170,CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(OC)cc1,0,0.3222859,8543 -182174,COc1ccc(C)cc1NC(=O)CCN1CCN(c2ccccc2)CC1,0,0.26587927,11462 -182175,CCC(C)Nc1nc2ccccc2n2c(C)nnc12,0,0.4109895,5384 -182179,O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O,0,0.56194776,2219 -182194,Cc1cccc(C(=O)NCCc2ccccc2)c1,0,0.27870622,10701 -182202,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,0,0.5379602,2547 -182213,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.22357221,14250 -182232,CC(C)(C)c1ccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)cc1,0,0.14718921,19967 -182235,CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1,0,0.10827147,22300 -182243,CC(C)N1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.1643953,18752 -182249,CCc1ccc(CNc2ccc3c(c2)ncn3CC)cc1,0,0.54968244,2394 -182250,CC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc21,0,0.42288515,5038 -182346,COc1ccccc1CNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,1,0.5108631,3049 -182352,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(C)c1C,0,0.33670592,7929 -182410,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1,0,0.55673754,2295 -182424,COc1ccc(Br)cc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.46473387,3954 -182457,Cc1ccc2ncnc(-c3ccccc3)c2c1,0,0.6251845,1435 -182473,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.38120896,6269 -182476,CCC1C/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C1,1,0.88500077,103 -182486,NNC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.4614204,4042 -182487,Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1,0,0.8228163,232 -182488,COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O,0,0.69974554,789 -182496,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.4200397,5132 -182500,CC(C)(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1,0,0.6601192,1091 -182501,COc1cc2c(cc1OC)CN(Cc1cc(OC)c3c(c1)OCO3)CC2,0,0.37518305,6480 -182524,Cn1c(=O)c2c(nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2CCCO)n(C)c1=O,0,0.20616157,15488 -182543,CC(C)CN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.13625261,20724 -182556,CCCn1cnc2c(oc3ccccc32)c1=O,0,0.28931928,10123 -182565,N#Cc1cccc(CN2CCC(=O)N(CCO)CC2)c1,0,0.17569599,17855 -182568,CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.14155366,20383 -182576,CC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O,0,0.18353048,17247 -182587,CC(C)CN1CCC(=O)N(CCO)CC1,0,0.18333697,17258 -182598,CN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,0,0.24423367,12842 -182605,O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1,0,0.24680896,12674 -182622,CC(C)CN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.20155525,15847 -182630,CN1CCC(=O)N(CCOc2ccccc2)CC1,0,0.1955792,16337 -182666,O=C1CCN(CCc2ccccc2)CCN1CCOc1ccccc1,0,0.2642134,11573 -182673,COc1ccc2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2c1,0,0.8175631,254 -182678,CSc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1,0,0.55642796,2299 -182679,CCOC(=O)c1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2C)cc1F,1,0.72376084,641 -182683,COc1ccc(CC(=O)N2CCc3ccccc3C2)cc1,0,0.25299034,12268 -182687,Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1O,0,0.4693102,3839 -182690,COc1cc2c(cc1OC)CN(C(=O)Cc1ccccc1)CC2,0,0.29526046,9816 -182721,Cc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1C,0,0.30321515,9424 -182759,COc1cc2c(C(=O)Nc3ccccc3F)cn(C)c(=O)c2cc1OC,0,0.40679488,5499 -182766,O=C(CC(Cc1ccccc1)C(=O)O)Nc1cccc(C(F)(F)F)c1,0,0.13551922,20778 -182772,O=C(NCCc1ccccc1)c1cnc2ccccc2n1,0,0.23804533,13239 -182780,COc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC,0,0.4329783,4779 -182808,OCCCNc1nnc(-c2ccccc2)c2ccccc12,0,0.30228877,9469 -182810,C=CCn1c(SCC(C)=O)nc2sc3c(c2c1=O)CCC3,0,0.3577712,7091 -182827,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12,0,0.57145506,2086 -182828,COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1O,1,0.62860537,1404 -182836,CC1CCN(C2=NC(=O)/C(=C/c3ccccc3F)S2)CC1,0,0.44249687,4539 -182853,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.20827295,15311 -182856,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12,0,0.5045155,3150 -182865,COCc1cc(C)nc(SCc2ccccc2Cl)c1C#N,0,0.56994593,2107 -182879,Cc1ccc(-c2cnc3ccccc3n2)cc1C,0,0.5098764,3069 -182900,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.4735728,3759 -182913,Oc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.48868454,3465 -182914,O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1CCCO,0,0.718516,667 -182917,CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,0,0.23874448,13192 -182918,O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1,0,0.11860338,21776 -182934,COCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.13707645,20669 -182935,COc1ccc(C)cc1S(=O)(=O)NCCN1CCOCC1,0,0.23687883,13328 -182950,CCOC(=O)Cn1ccc(NC(=O)c2ccc(F)cc2)n1,0,0.13694023,20676 -182962,CC(=O)n1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.62960666,1391 -182971,COc1ccccc1NC(=O)c1ccc[n+]([O-])c1,0,0.21679609,14704 -182974,COc1ccc(OC)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,0,0.7383201,570 -182977,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3[C@@H]1O,0,0.40054333,5680 -182984,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NC(C)C)cc21,0,0.24736942,12635 -183056,COc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.52227974,2826 -183062,CC(C)c1ccc(OCCCN2CCCC2)cc1,0,0.28031802,10605 -183070,CCn1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.41318902,5311 -183078,COc1cc(C2SCC(=O)N2Cc2ccccc2)cc(OC)c1OC,0,0.38018608,6308 -183087,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)c(C)c1NS(C)(=O)=O,0,0.18037908,17494 -183095,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC,0,0.47460225,3738 -183106,COc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c(OC)c1,0,0.2761327,10842 -183122,Cc1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.32910943,8251 -183135,COc1ccc(CNC(=O)COc2ccc(Br)c(C)c2)cc1,0,0.3671556,6776 -183161,C=CCn1cc(C(=O)N2CCN(CC)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.22125505,14407 -183163,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN(CC(C)C)CC(C)C)cc21,0,0.29675692,9741 -183170,CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.5239221,2792 -183173,COc1cc(NC(=O)c2ccc(C)cc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.61391324,1556 -183179,O=C(O)c1[nH]c2ccccc2c1C(c1cccc(O)c1)c1c(C(=O)O)[nH]c2ccccc12,0,0.1707475,18235 -183210,CC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC(C)=O)cc2)cc1,0,0.4376188,4654 -183213,CCN1CCN(c2ncnc3scc(-c4ccc(OC)cc4)c23)CC1,0,0.5441255,2463 -183222,COc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl,0,0.28478077,10350 -183224,COc1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1,0,0.476561,3697 -183232,Cc1ccccc1-n1c(SCC(=O)O)nc2sc3c(c2c1=O)CCCC3,0,0.2676282,11346 -183249,C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.54846096,2413 -183251,CCOc1ccc(CCNC(=O)Nc2ccccc2)cc1OCC,0,0.30579498,9293 -183253,COc1ccccc1NC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.18410565,17202 -183260,O=C1CSC(=Nc2cccc([N+](=O)[O-])c2)N1,0,0.33351138,8060 -183265,COCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.46441114,3967 -183277,CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O,0,0.36532357,6837 -183292,COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)c(OC)c1,0,0.07422596,23482 -183299,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCc1ccc(C)cc1,0,0.29022345,10075 -183306,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.15864198,19160 -183310,COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1,0,0.44415566,4485 -183347,COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3)cc2c1,1,0.63619184,1326 -183354,CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C,0,0.3587371,7053 -183359,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCOC)c(=O)c3c2)cc1,0,0.39779338,5768 -183376,CCCCCOc1ccc(C(C)(O)C(CN2CCOCC2)c2ccccc2)cc1,0,0.3561911,7142 -183384,CC1=CCC2C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)C2C1,0,0.1294646,21166 -183390,COc1ccc(OC)c(/C=N/NC(=O)c2c(C)nc3ccc(C)cn23)c1,0,0.6883694,859 -183395,CC1=CCC2C(=O)N(c3ccc(C(=O)Nc4ccccc4Cl)cc3)C(=O)C2C1,0,0.30429938,9361 -183410,CCOCCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.45938194,4095 -183419,COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O,0,0.26728204,11364 -183431,COc1cc2ccccc2cc1C(=O)Nc1ccccc1Cl,0,0.58669937,1873 -183432,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC,0,0.5586256,2268 -183440,Cc1ccccc1NC(=O)NCCCN1CCN(C)CC1,0,0.13748302,20643 -183445,Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N,0,0.78003263,384 -183447,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)c1C,0,0.22387859,14228 -183467,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1,0,0.30496278,9326 -183509,COc1ccc(CCNC(=O)CC(Cc2ccccc2)C(=O)O)cc1OC,0,0.15602219,19365 -183511,CC(C)(C)c1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1,0,0.2391136,13172 -183518,Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1,0,0.3405985,7773 -183525,COc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.21440536,14857 -183529,CCCc1n[nH]c(=O)c2c1nnn2Cc1ccccc1,0,0.24213432,12975 -183542,CCN(c1cccc(C)c1)C1C(=O)c2ccccc2N1C(C)=O,0,0.35557213,7165 -183543,CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SC)nc32)cc1,0,0.5441276,2462 -183557,COCCCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3,0,0.33371848,8047 -183565,COc1ccc(Cn2nnc3c(C)n[nH]c(=O)c32)cc1,0,0.23073602,13735 -183570,CNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.35820094,7081 -183586,CNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.21786183,14625 -183619,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C(SCC(=O)O)c1ccc(C(F)(F)F)cc1,0,0.36407924,6879 -183623,Cc1ccc2nc(Nc3ccc(Cl)cc3)c3nncn3c2c1,0,0.54354596,2473 -183641,CCOCCCNS(=O)(=O)c1cc2[nH]c3c(c2cc1C)C(=O)CC(C)(C)C3,0,0.24704033,12658 -183645,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(Cl)cc1,0,0.2225474,14319 -183650,Cc1ccc(S(=O)(=O)CCC(=O)NCCc2ccccc2)cc1,0,0.2463434,12709 -183662,COCC(=O)Nc1c(C(=O)N2CCCC2)oc2ccccc12,0,0.1499583,19770 -183667,O=C(Nc1ccncc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.515322,2953 -183671,CCOC(=O)c1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1C,0,0.46835354,3862 -183690,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.35440117,7207 -183721,CCN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)NC)c(S(=O)(=O)NC)c1,0,0.12963854,21155 -183724,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCc1ccccc1,0,0.21024221,15161 -183725,COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O,0,0.3685512,6722 -183733,COc1ccc(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.20042008,15950 -183738,Cc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(Cl)cc2)cc1,0,0.26638326,11426 -183763,CCN(CC)CCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.21870936,14562 -183785,CC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.32180682,8561 -183810,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.0780411,23389 -183812,COc1cccc(CNC(=O)CCCc2cn(C)c3ccccc23)c1,0,0.3231418,8498 -183825,Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1,0,0.48341903,3558 -183842,CCOc1ccc(NC(=O)CN2CCN(Cc3c(F)cccc3F)CC2)cc1,0,0.24901387,12529 -183853,COc1cc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.48999044,3447 -183857,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.28842437,10164 -183862,COc1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.38957205,6013 -183870,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)c(OC)c1,0,0.13232216,20988 -183873,CSc1ncccc1C(=O)NCCc1ccccc1F,0,0.15800764,19211 -183875,CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1,0,0.42266357,5043 -183876,CCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1OC,0,0.13546543,20786 -183880,COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(C)=O)CC2,0,0.31262705,8989 -183882,CCc1cccc(NC(=S)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.14016043,20466 -183887,COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.13657384,20710 -183889,Cc1ccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)cc1,0,0.20601152,15502 -183898,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC,0,0.3163114,8826 -183902,C=Cc1ccc(Cn2nc(-c3ccc(C)cc3)ccc2=O)cc1,1,0.47654927,3699 -183913,COc1cccc(C2=NOC(C(=O)NCc3cccnc3)C2)c1,0,0.31384388,8922 -183925,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.29730463,9712 -183928,O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(O)c([N+](=O)[O-])c1,0,0.3829787,6212 -183934,COc1ccc(CNC(=O)c2cncc(Br)c2)cc1,0,0.2589036,11902 -183943,CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1,0,0.2255929,14099 -183979,COc1cccc(C(=O)O/N=C(\N)c2ccc(C)cc2)c1,0,0.28770533,10200 -183989,COc1cccc(OCCNC(=O)c2ccc(C)cc2)c1,0,0.3321567,8118 -183999,CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl,0,0.5848586,1894 -184002,Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1,0,0.12589502,21372 -184007,COC(=O)c1ccc(COc2ccc(Cl)cc2)o1,0,0.27640107,10829 -184027,Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)C=NS2(=O)=O,0,0.35711992,7112 -184031,O=C(CCCC(=O)c1ccccc1)NCc1ccccc1,0,0.2272786,13976 -184048,COc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1Cl,0,0.20988476,15183 -184059,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.118375994,21787 -184067,COc1ccc(Cl)cc1Nc1nc2ccc(C)cc2n2cnnc12,0,0.637496,1313 -184083,CCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21,0,0.23187293,13643 -184129,CC(C)(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.28937805,10117 -184153,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccccc1F,0,0.24844982,12564 -184155,Cc1cccc(C)c1OCC(=O)NCc1ccccc1,0,0.14513303,20120 -184162,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.30496186,9327 -184180,CCCC(=O)Nc1cc(C(=O)N(C)CC(OC)OC)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.33445504,8019 -184184,COc1ccc(C(=O)NCCOc2ccccc2Cl)c(OC)c1OC,0,0.4549448,4206 -184214,O=C1c2ccccc2-c2nc3ccccc3cc21,0,0.7729886,409 -184231,Cc1cc(C(=O)Nc2ccc(C#N)cc2)on1,0,0.32183287,8560 -184240,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.2142963,14866 -184276,Cc1noc(C(=O)Nc2cc(Cl)ccc2O)c1Cl,0,0.36163607,6949 -184282,COc1ccccc1NC(=O)CC(=O)Nc1ccccc1OC,0,0.25288907,12277 -184291,CCOC(=O)C(CC)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O,0,0.18957819,16774 -184344,CSc1cccc(N2C(=O)C3CCCN3C2=S)c1,0,0.18963884,16771 -184352,CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.32027662,8625 -184363,COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cc(OC)cc(OC)c2)cc1,0,0.34320426,7651 -184380,CCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.5266483,2742 -184385,O=C(CCSCc1cccc(F)c1)NCCc1ccccc1,0,0.08534148,23194 -184395,CCOC(=O)CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl,0,0.28121042,10555 -184407,COc1cc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.6653297,1040 -184429,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.33087218,8184 -184449,CC1=C(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)SCCO1,0,0.23075853,13734 -184456,COCCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.09483171,22885 -184461,CC1CCCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)C1,0,0.08100051,23318 -184466,CCOC(=O)/C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(\C)O,1,0.64847565,1200 -184467,Cc1ccccc1SCC(=O)N/N=C/c1ccc(F)cc1,0,0.36557263,6833 -184474,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.256437,12061 -184484,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,0,0.5136139,2993 -184499,O=C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21,0,0.14975868,19788 -184500,Cc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1,0,0.21404879,14882 -184531,O=C(O)CCNC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.14480624,20152 -184552,CC(C)CCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.0900317,23047 -184567,O=c1cc(CSc2ccccc2)[nH]c2ccccc12,0,0.40902704,5435 -184588,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccccc1[N+](=O)[O-])CC(=O)N2,0,0.37094045,6627 -184632,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC(C)C)cc21,0,0.34446377,7614 -184646,CCOc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1,0,0.16709398,18543 -184647,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21,0,0.33684182,7918 -184650,COc1cccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)C2=S)c1,0,0.17407441,17989 -184653,C=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2841556,10386 -184661,CCn1cc(CCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.33022234,8212 -184669,CCOCCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.4063367,5505 -184685,CCC(C)NC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.3098662,9110 -184691,CCOc1cccc2cc(C(=O)NCc3ccccc3)c(=N)oc12,0,0.3919036,5938 -184713,COc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.251979,12335 -184723,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(Cl)cc2)c(C)c1,0,0.24216016,12969 -184731,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1,0,0.22420074,14208 -184769,COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,1,0.67098373,994 -184778,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,0,0.44881758,4360 -184802,COc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1,0,0.3110047,9053 -184806,CCOC(=O)COn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.24537897,12769 -184807,O=C(O)c1ccc(CSCc2ccccc2Cl)o1,0,0.15824105,19195 -184816,Cc1cccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1C,0,0.27400878,10971 -184871,COc1cc(C(C)=O)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.10274247,22537 -184872,Cc1cc(C)cc(OC(=O)COc2ccccc2C)c1,0,0.25024012,12452 -184874,Cc1ccc(S(=O)(=O)/N=C(\N)c2ccc(Cl)cc2)cc1,0,0.386424,6111 -184876,CC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.528297,2712 -184911,Oc1ccc2ccccc2c1C=Nc1ccccc1,0,0.6951677,815 -184913,COc1ccc2oc(=N)c(C(=O)Nc3ccc(F)cc3)cc2c1,0,0.5658371,2164 -184923,COc1cccc(NC(=O)n2ncc3c(C)cccc32)c1,0,0.43981513,4593 -184934,CC(=O)n1cc(/C=N/NC(=O)c2cccc(O)c2)c2ccccc21,0,0.75497323,498 -184936,COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.5690036,2120 -184948,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Br)c1,0,0.42252868,5049 -184957,Cc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1,0,0.12824212,21240 -184965,CC1=C(C(=O)Nc2cc(C(=O)NCCCOC(C)C)ccc2C)SCCO1,0,0.2575496,11989 -184970,CCn1cc(CCC(=O)NCc2ccccc2OC)c2ccccc21,0,0.3923198,5917 -184978,COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12)C(C)C,0,0.061039623,23671 -184986,COc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1,0,0.43399447,4742 -184987,O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl,1,0.39304072,5899 -184992,O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1Cl,0,0.70723003,734 -185009,CCOC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)c1ccccc1,0,0.21768856,14637 -185010,CC(=O)NC1C(OCCOc2ccc(Cl)cc2C)OC(CO)C(O)C1O,0,0.23061211,13741 -185014,O=C(O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.2350207,13439 -185020,O=C1CSC(c2ccccc2)N1c1ccccc1F,0,0.22002666,14490 -185044,CCOC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.28151217,10533 -185045,Cc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1C,0,0.16571328,18648 -185058,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC)ccc3n2C)CC1,0,0.29832903,9669 -185113,CC1(C)C(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1(C)C,0,0.19665873,16250 -185117,COC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.07671514,23423 -185120,Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.22489288,14160 -185126,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Br)cc1[N+](=O)[O-],0,0.36214888,6938 -185139,O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1,0,0.21359187,14916 -185141,CCOc1ccc(Br)cc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.82526803,224 -185146,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1Cl,0,0.81059676,274 -185148,CCOCCCNC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21,0,0.20205219,15803 -185158,O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.14606658,20059 -185171,O=C(O)CNC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.08937932,23064 -185172,O=[N+]([O-])c1cccnc1Oc1ccc(OCc2ccccc2)cc1,0,0.31999764,8638 -185187,O=C(Nc1ccccc1F)c1ccc2ncsc2c1,0,0.48022354,3622 -185197,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.5063058,3121 -185203,COc1ccc(CN(C)C(=O)Cc2ccsc2)c(OC)c1OC,0,0.22422105,14207 -185214,COc1ccc(/C=N/NC(=O)c2ccc[nH]2)cc1,0,0.52977306,2685 -185220,O=S(=O)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1,0,0.24764737,12620 -185226,O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccn1)Cc1ccccn1,0,0.30785847,9198 -185253,COc1ccc(C)cc1NC(=O)CN(C)C1CCCCC1,0,0.22677295,14016 -185307,Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O,0,0.17385124,18007 -185324,COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.2026208,15767 -185333,Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccncc2)c(C)c1C,0,0.26069742,11794 -185338,Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1C,0,0.24307859,12908 -185351,COCCCNC(=O)c1nc2ccccc2c(=O)n1NC(=O)Nc1c(Cl)cccc1Cl,0,0.2520873,12322 -185366,CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.08182077,23297 -185383,O=S(=O)(NCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCO)ccc1-2,0,0.36938423,6687 -185384,COCc1c(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.34841934,7437 -185386,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0,0.18033044,17498 -185393,N#Cc1c(F)cccc1NCc1cccnc1,0,0.30889657,9145 -185394,O=C(Nc1ccc(F)cc1F)c1cc(Cl)sc1Cl,0,0.501165,3223 -185403,COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F,0,0.51188135,3024 -185407,CC(C)(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.5876971,1861 -185411,Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,0,0.2678889,11334 -185437,Clc1ccc(NCc2cccnc2)cc1,0,0.24341612,12890 -185443,COc1cccc(OC)c1C(=O)Nc1ccccc1NC(=O)c1c(OC)cccc1OC,0,0.65278697,1158 -185459,NNC(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1,0,0.22781618,13930 -185464,CN(C)C(CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1,0,0.3054767,9305 -185468,COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2ccccc2C1,0,0.14508562,20126 -185478,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(N)c1=O,0,0.5176434,2915 -185496,O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.114816256,21977 -185502,O=C(NCC1CC1)Nc1ccc(Cl)cc1,0,0.24730816,12641 -185518,COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1,0,0.15529671,19418 -185540,O=C(O)CC1(CC(=O)Nc2cccc(C(=O)O)c2)CCCC1,0,0.08317602,23267 -185554,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1ccccc1,0,0.2202216,14472 -185567,N#CCCN1C(=O)C2(OCCO2)c2ccccc21,0,0.23641366,13350 -185571,COc1cccc(CNCC(O)COc2ccc(C(=O)c3ccccc3)cc2)c1,0,0.4610815,4050 -185578,Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1,0,0.15786785,19222 -185595,CSc1ccccc1NC(=O)CN(C)C(=O)Cc1c(F)cccc1Cl,0,0.22207846,14349 -185596,O=C(O)CCCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)SC1=S,0,0.3392728,7836 -185620,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1,0,0.1797043,17545 -185622,COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.16376245,18801 -185641,COc1cc(/C=N/NC(=S)NCCc2ccccc2)cc(OC)c1OC,0,0.639282,1296 -185650,O=C(CNC(=O)c1ccco1)Nc1ccc(OC(F)F)cc1,0,0.13290751,20952 -185680,O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1ccccn1,0,0.187044,16976 -185707,O=C1Nc2ccccc2SC1c1ccccc1,0,0.5158744,2942 -185718,COc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2)cc1,0,0.29877535,9637 -185730,O=C(NCC1CC1)Nc1ccccc1F,0,0.1778453,17681 -185748,CCC(C)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.15883987,19147 -185775,O=C(NC1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1,0,0.21529509,14798 -185792,CCc1ccc(C(=O)Nc2ccc3nc(C)ccc3c2)cc1,0,0.65042394,1176 -185823,COc1ccc(N2C(=O)CC(C)(C)CC2=O)cc1OC,0,0.14365676,20237 -185825,NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3ccccc3s2)cc1,0,0.16200398,18937 -185832,CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccccc2)CC1,0,0.20212379,15798 -185835,CC(=O)Nc1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1,0,0.2999639,9571 -185857,Nc1cc(Cl)ccc1Nc1ccncc1,0,0.41140202,5370 -185864,CCOc1ccccc1NC(=O)Nc1ccc(OC)nc1,0,0.28768206,10202 -185872,Cc1cccc(NC(=O)NCC2CC2)c1,0,0.23600136,13369 -185886,CC1(C)CCC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O,0,0.17877972,17611 -185892,COc1ccc(C(=O)OCC(=O)NC2CCCC2)c(OC)c1,0,0.096750036,22809 -185896,O=C(NCc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1,0,0.15900466,19139 -185898,OC(CN1CCC(c2c[nH]c3ccccc23)CC1)C(F)(F)F,0,0.2340046,13507 -185904,CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.32034606,8620 -185906,COc1cc(C(=O)NCC2(N(C)C)CCCCC2)ccc1OC(F)F,0,0.15417355,19488 -185911,CSc1ccccc1NC(=O)c1cc(Cl)sc1Cl,0,0.52057195,2855 -185917,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(C)c3ccccc3)C2=O)cc1,0,0.24009824,13107 -185919,Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)c1ccc(F)cc1,0,0.42400396,5002 -185924,c1ccc(C(c2ccccc2)c2ccn[nH]2)cc1,0,0.25993007,11835 -185952,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1,0,0.2786531,10706 -185961,O=C(O)CSCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.07160408,23537 -185972,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl,0,0.33096504,8179 -185994,Cc1ccc(Cl)cc1N1C(=O)CC(C)(C)CC1=O,0,0.23027728,13765 -186002,CCC1(C)CC(=O)N(c2ccc(F)c(Cl)c2)C(=O)C1,0,0.18946244,16786 -186012,c1ccc2nc3c(nc2c1)CCCC3,0,0.41191497,5352 -186014,O=C(Cc1ccccc1)NCC(=O)Nc1ccccc1Br,0,0.2069015,15429 -186029,OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0,0.35763142,7097 -186032,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1,0,0.5914588,1815 -186037,O=C(O)CC(CC(=O)NCC(O)c1ccccc1)c1ccccc1,0,0.2289564,13844 -186038,O=C(Nc1ccc2ccccc2n1)c1ccc(Cl)cc1,0,0.4742663,3745 -186047,Cc1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n1,0,0.36539122,6836 -186061,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)COCC(=O)O)s1,0,0.20016378,15970 -186091,COc1ccc(CCNC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OC,0,0.32923785,8242 -186094,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N(C)C)cc1,0,0.42332116,5023 -186099,COC(=O)c1ccc(CO/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.42691478,4929 -186106,Cc1cccc2nc(-c3ccco3)oc(=O)c12,0,0.4468502,4422 -186119,N#C/C(=C\c1ccccc1)C(=O)NC1CC1,0,0.4292723,4863 -186144,Cc1cc2nc3c(nc2cc1C)CCCC3,0,0.65206635,1163 -186174,COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F,0,0.5506234,2381 -186187,O=C(c1ccc(Cl)cc1)N1CCOc2ccccc21,0,0.35487157,7189 -186191,Cc1nnc(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.16628785,18601 -186199,COc1ccc(NC(=O)CN(C)C(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.15539175,19406 -186200,N#Cc1ccc(COc2cccnc2[N+](=O)[O-])cc1,0,0.3785164,6349 -186201,CCOc1cc(C(=O)O)ccc1OCCOc1ccccc1,0,0.18897057,16821 -186215,Cc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccccc1,0,0.1501378,19756 -186238,O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.41496307,5272 -186244,CC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)n[nH]c1=O,0,0.23244327,13613 -186269,COc1ccc(NC(=O)Nc2ccc(F)cc2)cn1,0,0.26812342,11314 -186273,CCN(CC)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.6401377,1285 -186277,Cc1ccc(CNC(=O)Nc2ccccc2)n1C,0,0.19023173,16722 -186289,O=C(O)CCCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.18877913,16837 -186303,COc1ccc(-n2c(C)c(C)c3c(N)ncnc32)cc1,0,0.47883397,3655 -186310,COc1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1NC(C)=O,0,0.19709569,16212 -186351,CCOc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.1415849,20379 -186354,O=C(CSc1nc2ccccc2[nH]1)c1ccccc1F,0,0.17162903,18162 -186361,Cc1ccccc1S(=O)(=O)Nc1ncnc2ccccc12,0,0.35207126,7285 -186369,O=C(O)c1cc2c(cc1NC(=O)c1c(F)cccc1F)OCCCO2,0,0.21375418,14906 -186373,COc1ccccc1OCC(=O)NC1CCCc2ccccc21,0,0.1902266,16728 -186379,O=C(CCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,0,0.4385063,4633 -186383,Cc1ccc2c(COC(=O)c3ccccc3Br)cc(=O)oc2c1,0,0.42815316,4895 -186387,COc1cccc(CC(=O)Nc2cccc3ccccc23)c1,0,0.4453022,4455 -186388,COc1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.23056886,13747 -186389,COc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1OC,0,0.190492,16706 -186404,Cc1c(C(=O)NC2=NCCS2)cccc1[N+](=O)[O-],0,0.31911424,8674 -186420,NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1,0,0.12488989,21439 -186428,COc1cc2c(cc1OC)CN(CC(O)c1ccccc1)CC2,0,0.45506784,4202 -186436,N#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1,0,0.35675278,7122 -186444,Cc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1O,0,0.22804227,13914 -186457,O=C(c1ccncc1)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1O,0,0.5756292,2022 -186458,CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2ccco2)cc1,0,0.21139279,15070 -186460,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.27049968,11184 -186479,OC(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1,0,0.22568627,14089 -186493,NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.27794176,10739 -186499,CC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.24330688,12897 -186522,CN(C)S(=O)(=O)c1cccc(COc2ncnc3c(Cl)cc(Cl)cc23)c1,0,0.46344092,3991 -186537,CC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O,0,0.10213368,22569 -186543,O=C(CCC(=O)c1ccccc1)Nc1ccccc1OC(F)F,0,0.21374443,14907 -186547,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2,0,0.6741535,967 -186561,NC(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.054988585,23718 -186577,COc1ccc2nc(C)cc(NCCN3CCOCC3)c2c1,0,0.56924134,2116 -186599,COC(=O)c1cc(CNC(=O)C(C)NS(=O)(=O)c2ccc(C)c(C)c2)ccc1OC,0,0.20416534,15642 -186608,CC(Nc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1,0,0.5288174,2705 -186614,COCC(C)NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)c2ccccc2)cc1,0,0.3067433,9254 -186617,CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.1650156,18702 -186667,Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1,0,0.51245815,3016 -186671,O=C(N/N=C/c1ccccn1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.563434,2186 -186674,CSCCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CCSC)C(=O)O)ccc1-2)C(=O)O,0,0.2544803,12179 -186675,COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccccn2)CC1,0,0.2158273,14769 -186677,CN(C)CCCNS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.2922611,9977 -186695,O=C(Cc1ccccc1F)Nc1cc(Cl)ccc1N1CCCC1,0,0.2829306,10458 -186696,CC(NC(=O)CNC(=O)C1CCCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.1660076,18625 -186714,COC(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.18976328,16764 -186719,CCOC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.10643244,22378 -186738,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccsc2)c1,0,0.19695593,16221 -186791,NS(=O)(=O)c1cccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1,0,0.23802845,13240 -186797,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1-c1ccccc1,0,0.4622563,4020 -186799,O=C(NCC1CCCCC1)c1cc(Br)ccc1Cl,0,0.24290174,12919 -186805,COc1ccccc1CN(C)C(=O)c1cnc(C)cn1,0,0.264387,11556 -186807,COc1cccc(C2N=C(c3ccccc3C)NO2)c1OC,0,0.4561836,4165 -186808,CSCc1c(C(=O)NCCc2ccccn2)oc2ccccc12,0,0.26200542,11706 -186824,Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.13637285,20719 -186828,COC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.16198441,18941 -186831,C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.25289124,12276 -186833,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C,0,0.47158533,3793 -186852,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21,0,0.31330344,8951 -186855,COc1ccc(C(C)=O)cc1CC(=O)NC1CCCCCC1,0,0.13803722,20604 -186856,COc1ccc(C(=O)N2CCC(C(=O)O)CC2)c2ccccc12,0,0.27855486,10712 -186867,O=C(c1c(F)cccc1Cl)N1CCN(c2ccccn2)CC1,0,0.22060761,14446 -186871,C=CCN(CC=C)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.2937377,9893 -186885,COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC,0,0.3273818,8326 -186897,CCNC(=S)NNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O,0,0.27352983,10997 -186904,O=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1,0,0.13189909,21024 -186922,Cc1ccc(NC(=O)NCC2CC2(Cl)Cl)cc1,0,0.24686944,12670 -186927,CCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.28138527,10543 -186931,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.18981013,16760 -186946,Cc1ccc(CC(=O)Nc2nccs2)cc1C,0,0.29354626,9902 -186966,Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.103216395,22514 -186986,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.12867282,21220 -186992,CC(C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.15302174,19564 -187002,O=[N+]([O-])c1cnc2ccc3ccccc3c2c1,0,0.6176516,1517 -187025,CC(=O)c1ccc(OCC(O)CN(C)CCOc2ccc(Br)cc2)cc1,0,0.2595627,11860 -187030,Cc1c(C(=O)Nc2cccnc2Cl)oc2ccccc12,0,0.5226586,2818 -187046,CCCCN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.27982703,10639 -187049,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc(F)cc1,0,0.093805626,22916 -187058,OC(CNCc1ccccc1F)COc1cccc2ccccc12,1,0.57503635,2029 -187059,COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1[N+](=O)[O-])CC2,0,0.2915635,10014 -187071,Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2,0,0.48214036,3578 -187073,COCC(C)NS(=O)(=O)c1ccc(C(=O)NCCCn2ccc3ccccc32)cc1,0,0.23911,13173 -187088,Cc1ccccc1C(=O)NC(C)C1CC2CCC1C2,0,0.13481791,20826 -187092,CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,0,0.33359656,8055 -187121,Cc1ccc(C)c(S(=O)(=O)N2CCCN(C)CC2)c1,0,0.21118829,15092 -187125,CC(C)CN(CC(C)C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.08868651,23084 -187140,CCOc1ccc(S(=O)(=O)N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.24199736,12984 -187155,Cc1cccc(OCCOC(=O)c2c(-c3ccccc3)noc2C)c1,1,0.50155276,3214 -187164,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCC1,0,0.15210214,19626 -187169,COc1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1OC,0,0.22449678,14187 -187171,O=C(NCC1COc2ccccc2O1)c1ccc(Br)s1,0,0.24123973,13023 -187191,Fc1ccc(F)c(NC2=NCCCCC2)c1,0,0.28004166,10625 -187194,COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1OC,0,0.56340265,2187 -187211,CCCNC(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.13213524,21003 -187218,O=C(NCc1ccc(Cl)cc1)c1ccc2ccccc2n1,0,0.3791781,6331 -187220,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)C)C2=O)cc1,0,0.17008315,18298 -187234,O=C(O)c1ccc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1,1,0.8226635,236 -187243,Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.307306,9226 -187248,CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(-n2ccnc2)cc1,0,0.28509054,10341 -187250,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1OC,0,0.19611274,16295 -187252,CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1,0,0.12338909,21510 -187257,COc1cc(OC)cc(C(=O)OCC(=O)N2CCCC2)c1,0,0.09356107,22927 -187265,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc(Cl)cc1,0,0.14883752,19855 -187283,COc1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c(OC)c1,0,0.1890874,16810 -187291,CC(C)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.13246089,20978 -187296,Cc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccccc1,0,0.13838595,20591 -187303,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCCCCC1,0,0.13121718,21060 -187307,COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.23487985,13451 -187316,Cc1ccsc1/C=N/Nc1ccc(F)cc1F,0,0.54395556,2466 -187362,O=C(Nc1ccccc1Br)c1cc[n+]([O-])cc1,0,0.29069903,10061 -187363,Cc1cccc(NNC(=S)Nc2c(C)cccc2C)c1,0,0.5222896,2825 -187391,Cc1cccc(N2C(=O)Cc3ccccc3C2=O)c1,0,0.3699236,6661 -187408,CCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.11432537,22003 -187412,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1,0,0.26468545,11535 -187433,CC1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CC(C)O1,0,0.11028379,22200 -187435,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)O)cc1,0,0.092621274,22948 -187465,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1F,0,0.1745667,17946 -187486,CNC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.7003302,785 -187491,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)cc1,0,0.19378988,16461 -187503,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.22005011,14487 -187522,O=[N+]([O-])c1ccc(CN2CC=C(c3ccccc3)CC2)cc1,0,0.24460582,12816 -187523,CN1C(=O)N(C)C(c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O,0,0.48041815,3617 -187524,CC(C(N)=O)N1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.21926938,14537 -187561,COc1cccc(NC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1,0,0.5841673,1902 -187562,O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(-c2ccccc2)cs1,0,0.5141219,2979 -187565,COC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O,0,0.5347515,2609 -187571,C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1,0,0.3922169,5921 -187577,COC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Cl)c1=O,0,0.637631,1311 -187585,N#Cc1ccccc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.17289971,18075 -187594,Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc1C,0,0.29275653,9944 -187597,CCOC(=O)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1,0,0.48443812,3541 -187627,C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1,0,0.53694576,2565 -187636,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1OC,0,0.20565487,15528 -187642,CCC1CCCCN1CC(O)COCc1cccc(OC)c1,0,0.16470683,18730 -187643,CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.32871655,8270 -187649,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1,0,0.16335335,18827 -187656,CN(C)C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1,0,0.35446614,7205 -187657,O=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F,0,0.18119542,17433 -187660,CC1CN(C(=O)COC(=O)c2ccc(Cl)c(N)c2)CC(C)O1,0,0.09184681,22985 -187671,Cc1ccc(-n2c(C)cc(=O)cc2C)cc1[N+](=O)[O-],0,0.4094351,5428 -187688,COc1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.17572021,17853 -187689,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])c1,0,0.16738458,18517 -187696,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC,0,0.08272064,23279 -187737,CC(=O)c1cccc(S(=O)(=O)NC2CCSc3ccccc32)c1,0,0.23157649,13674 -187741,CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CC2CCC1C2,0,0.19219187,16579 -187747,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCC1,0,0.16296919,18862 -187757,CNC(=O)NC(=O)C(c1ccccc1)N(C)CC1COc2ccccc2O1,0,0.17553565,17866 -187758,O=C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.21143454,15066 -187776,COc1ccc(CNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.21785414,14627 -187783,CC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1,0,0.21800642,14613 -187784,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCC2)cc1,0,0.14699006,19984 -187793,O=[N+]([O-])c1cccc(C2(O)COc3ccccc3O2)c1,0,0.37804455,6366 -187808,CNC(=O)c1sc(NCc2ccccc2OC)nc1C,0,0.233593,13533 -187811,COc1cc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC,0,0.5482043,2417 -187812,CC(C)(C)c1cc(CCC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1O,0,0.36683038,6787 -187815,CC(NC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1,0,0.2039196,15658 -187823,NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl,0,0.043986827,23776 -187827,CCOc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1,0,0.564484,2175 -187845,Cn1ccsc1=NC(=O)c1cccc(OC(F)F)c1,0,0.2311986,13700 -187849,COc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.1991905,16048 -187853,Cc1ccc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.15869863,19156 -187856,O=C(N/N=C/c1ccc(O)c2ccccc12)c1cccnc1,0,0.8752144,118 -187866,CSc1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.2337699,13518 -187871,COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2c(c1)CCC2,0,0.1574856,19253 -187875,O=C(Cc1ccc(O)cc1)NC1CCCCCC1,0,0.26636913,11428 -187885,CCOc1ccccc1OCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.21711901,14673 -187902,COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.55428827,2327 -187907,COc1ccc(OC)c(C(=O)/C=C/c2cccnc2)c1,1,0.7882484,354 -187919,Fc1cccc(Nc2ncnc3sccc23)c1,0,0.45401913,4232 -187953,Cc1ccc(CNc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.21544088,14790 -187970,Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2ccccc2c1,0,0.2156514,14778 -187984,FC(F)Oc1ccc(N=C2SCC3CCCCN23)cc1,0,0.28410256,10391 -188018,COCc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.29773954,9693 -188021,O=C1CNC(=O)N1,0,0.22208816,14348 -188025,CC(C)Cc1cc(C(C)(C)C)ccc1OC(=S)N(C)C,0,0.3696995,6673 -188032,O=C(O)c1ccccc1OCc1nc2ccccc2s1,0,0.14403737,20208 -188036,CC(C)Cc1cc(F)ccc1OS(N)(=O)=O,0,0.25307915,12262 -188044,O=S1(=O)NC(CC2=CCCCC2)C2CCCCC2O1,0,0.30105817,9521 -188046,NS(=O)(=O)OCc1ccc(C(F)(F)F)cc1,0,0.22948682,13813 -188050,CC(CCc1ccccc1)OS(N)(=O)=O,0,0.25396675,12205 -188055,NP(=O)(OCCCc1ccccc1)Oc1ccc(Cl)cc1,0,0.40911925,5434 -188058,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C(N)Cc1ccccc1,0,0.18949224,16784 -188066,[2H]C(CCOS(N)(=O)=O)c1ccccc1,0,0.2358375,13379 -188081,COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1,0,0.27107033,11154 -188083,CC(=O)OCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.3034696,9410 -188085,O=S1(=O)N[C@@H](CC2=CCCCC2)C2CCCCC2O1,0,0.30105817,9522 -188089,CC(C)CCOP(N)(=O)Oc1ccccc1Cl,0,0.29111928,10041 -188097,CSc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.2201894,14475 -188098,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1,0,0.2417396,12993 -188100,COc1ccccc1CN(C)C(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.5980457,1737 -188107,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,0,0.38693798,6092 -188120,CCOC(=O)c1ccc(-c2csc(NC(=O)CN3CCC(C)CC3)n2)cc1,0,0.15837523,19186 -188124,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC(C)C)C2=O)cc1,0,0.14121518,20399 -188128,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.103238076,22512 -188188,CC1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1,0,0.18015526,17513 -188197,C[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1,0,0.20731114,15393 -188222,CN([C@@H](C(=O)OC(C)(C)C)c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC(C)(C)C)c2ccccc2)c1,0,0.2758696,10858 -188225,COC(=O)/C=C/c1cnc[nH]1,0,0.5379716,2546 -188243,O=C(CN1CCN(Cc2cccc3ccccc23)CC1)NCCc1ccccc1,0,0.26469755,11533 -188249,CNS(=O)(=O)c1cc(NC(=O)c2cncn2-c2ccccc2)ccc1C,0,0.35103726,7337 -188252,Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)s1,0,0.1302523,21122 -188274,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1[N+](=O)[O-],0,0.23641507,13349 -188283,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)cc1C(F)(F)F,0,0.17969313,17547 -188284,CC(C)NC(=O)NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.1589919,19140 -188286,FC(F)Sc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.29326254,9916 -188290,COc1cccc(CN(C)C(=O)CSc2nc3ccccc3[nH]2)c1OC,0,0.107319035,22342 -188311,CC(NCCOc1ccccc1F)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2522264,12315 -188319,O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1,0,0.38627788,6117 -188346,COc1ccccc1CNc1nc(C)c(C(C)=O)s1,0,0.23354897,13537 -188370,CC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.25510994,12138 -188385,NS(=O)(=O)OCCCCCc1ccccc1,0,0.26321816,11641 -188391,COc1ccccc1CCC(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br,0,0.08600428,23169 -188420,CSc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.25115615,12403 -188421,CCOc1ccc(C(=O)NCC(=O)N2CCCC2)cc1,0,0.13661543,20702 -188424,CC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,1,0.16960238,18338 -188448,CCOc1ccc(C(C)=O)cc1COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.20932272,15230 -188463,CN(C)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.19202797,16594 -188486,O=C(Nc1nc2ccccc2[nH]1)c1cccc(F)c1,1,0.5864727,1879 -188510,CN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc2ccccc2c1,0,0.4720583,3787 -188518,NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.15697624,19287 -188522,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.10533205,22424 -188535,Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1,0,0.46728018,3889 -188539,CCOc1ccccc1N1CCN(CC(O)COCc2cccs2)CC1,0,0.23584546,13378 -188541,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.25656635,12045 -188557,CCOCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.25149608,12379 -188585,CCn1c(CO)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.3023825,9464 -188602,COc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cn1,0,0.3465746,7521 -188609,Fc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F,0,0.60546684,1647 -188611,C/C(O)=C(/C=Nc1ccccc1)C(=O)Nc1ccccc1,0,0.47106612,3801 -188613,CC(NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccccc1,0,0.22722493,13979 -188614,O=C(O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.16753829,18500 -188623,COc1ccc(C)cc1N(C(=O)c1ccc(C#N)cc1)C1=NC(C)(C)CS1,0,0.4084304,5456 -188626,COC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F,0,0.112663984,22083 -188629,O=Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.4574857,4133 -188631,CCOc1ccc(NC(=O)CC(=O)Nc2ccc(OCC)cc2)cc1,0,0.19674633,16248 -188633,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1,0,0.2740469,10969 -188640,N#Cc1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1,0,0.3226542,8523 -188641,CC(NC(=O)c1cnc2ccccc2n1)c1ccccc1,0,0.29273906,9947 -188651,CCOP(=O)(OCC)C(NC(=O)c1cccs1)c1ccccc1,0,0.30257758,9451 -188655,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2ccc(F)cc2F)cc1,0,0.3402984,7787 -188696,CC(C)CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.18949345,16783 -188697,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(Br)c1,0,0.26993734,11216 -188712,COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.24019393,13097 -188720,COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1OC,0,0.1774232,17714 -188750,COC(=O)C1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CCS1,0,0.16269541,18884 -188755,COc1cccc(N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)c1,0,0.49670509,3308 -188789,COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1,0,0.40060708,5677 -188803,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2C)c(=O)[nH]c1=O,0,0.19522898,16368 -188811,O=C(CC(=O)Nc1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],0,0.38544822,6147 -188825,COC(=O)c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n[nH]1,0,0.40822825,5459 -188834,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1,0,0.1436666,20234 -188835,Cc1ccccc1CN(C)CCS(=O)(=O)c1cc(Cl)ccc1Cl,1,0.47825414,3668 -188836,COc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(CC#N)cc3)CC2)cc1OC,0,0.23448597,13478 -188857,CC(=O)N1CCC(C(=O)OCc2ccccc2F)(c2ccccc2)CC1,0,0.14950658,19807 -188864,O=C(/C=C/c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.2515474,12372 -188873,CC1CCCCC1Nc1ncnc2sccc12,0,0.24425484,12841 -188875,O=C(O)C1CCCN(C(=O)c2cccc3ccccc23)C1,0,0.19388254,16454 -188880,N#Cc1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1,0,0.17003638,18302 -188884,O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.19275913,16539 -188891,COc1ccccc1C1N=C(c2ccccc2C)NO1,0,0.58351165,1913 -188918,O=[N+]([O-])c1ncccc1OCc1ccc(Cl)c(Cl)c1,0,0.46411636,3971 -188919,O=[N+]([O-])c1ncccc1OCc1ccccc1Br,0,0.43059894,4834 -188928,CC1CC(C)CN(C(=O)Cn2nnc(-c3ccccc3)n2)C1,0,0.07193898,23526 -188931,N#CCN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.14378892,20227 -188939,COc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC,0,0.4033712,5582 -188943,CCCOc1ccc(/C=N/NC(=O)C2CC2)c(OCCC)c1,0,0.32038072,8617 -188965,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.050356578,23753 -188968,C=CCN(C(=O)CN1CCCCC1)c1nc(-c2ccccc2)cs1,0,0.19079009,16683 -188969,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(N(C)C)cc2)cc1,0,0.18797575,16906 -188988,CN(C)CCNS(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1,0,0.49556136,3329 -188998,O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1Cl,0,0.105953105,22395 -189002,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)Cc1ccc(OC)cc1OC,0,0.14916134,19835 -189039,Cc1cc(C)c(C2=Nn3c(C)nnc3SC2C)cc1C,0,0.6119447,1575 -189061,Cc1ccnc(NC(=O)c2cnc(Cl)c(Cl)c2)c1,0,0.3171484,8778 -189075,O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NC1CCCC1,0,0.1263306,21352 -189079,COc1cc(OC)cc(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)c1,1,0.38931328,6017 -189139,CC(=O)NC(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.11990133,21705 -189148,CN(Cc1ccccc1)C(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2)C1=O,0,0.20941366,15221 -189154,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.41370374,5297 -189178,Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccc2ccccc2c1,0,0.47636124,3701 -189194,Cc1cc(C)cc(C(=O)OCC(=O)NC2CCCC2)c1,0,0.08437594,23226 -189203,CC(=O)c1ccccc1NC(=O)CCNC(=O)c1ccco1,0,0.13643843,20716 -189207,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(F)cc1)CC2,0,0.61666155,1523 -189227,COC(CNc1ncnc2sc(-c3ccccc3)cc12)OC,0,0.36140192,6955 -189245,NC(=O)C1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1,0,0.18932517,16795 -189253,Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12,0,0.391763,5941 -189258,COc1cc(CCC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1OC,0,0.19546416,16349 -189273,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11550389,21955 -189279,CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2c2cccs2)cc1,0,0.18147235,17412 -189295,Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.54374117,2470 -189301,Nc1ccc(C(=O)NCCCSc2ccccc2)cc1[N+](=O)[O-],0,0.2415954,13003 -189305,O=C(O)c1ccccc1CSc1nc2ccccc2s1,0,0.1740747,17988 -189319,Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccc(F)cc1,0,0.5577291,2280 -189360,COC(=O)CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.059548434,23689 -189378,COc1cc(C)cc(CN2CCC(Cc3ccccc3)CC2)c1O,0,0.29000926,10083 -189385,NC(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)c([N+](=O)[O-])c1,0,0.34833407,7445 -189394,Cc1cccc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c1C,0,0.25833255,11945 -189396,COCCNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.079075575,23374 -189398,CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CC2(Cl)Cl)cc1,0,0.22748965,13954 -189400,COc1cc(OC)cc(C(=O)NC(=S)N(Cc2ccccc2)C(C)C)c1,0,0.20466961,15603 -189407,COc1ccc(O)c(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)c1,0,0.59389013,1786 -189420,C=COCCCNc1ncnc2sc(-c3ccccc3)cc12,0,0.5611394,2236 -189433,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccc(F)cc1,0,0.24215084,12971 -189443,CN(C)C(=O)C(OC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.27410775,10961 -189462,O=C(COc1cccnc1[N+](=O)[O-])NCc1ccccc1,0,0.23142712,13688 -189474,O=C(COC(=O)c1cc(F)cc(F)c1)NCCCc1ccccc1,0,0.10483768,22434 -189503,COc1ccccc1N1CCN(C(=O)NCc2cccc(C(F)(F)F)c2)CC1,0,0.25586307,12100 -189505,Cc1ccccc1NCCC(=O)Nc1ccc(F)cc1,0,0.18188214,17384 -189521,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)cc1S(N)(=O)=O,0,0.18300411,17285 -189523,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1C,0,0.21624027,14747 -189542,CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Oc2ccccc2)cc1,0,0.3763171,6432 -189563,COc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1O,0,0.68723816,872 -189592,COc1ccc(N2CCN(c3cc(C)nc4ccc(OC)cc34)CC2)cc1,0,0.7551507,494 -189606,CC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.16926211,18368 -189661,Cc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C,0,0.549495,2396 -189700,C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1,0,0.1583985,19185 -189706,COC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.13241528,20982 -189713,O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1c(F)cccc1Cl,0,0.5426126,2489 -189725,Cc1cc(OC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c(=O)[nH]1,0,0.47293964,3769 -189727,O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)C1CC1,0,0.44441995,4476 -189747,CC(C)(C)C(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.34240666,7691 -189757,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.13013665,21133 -189758,CN(C)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.71855944,666 -189767,Cc1cc(OC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.4443368,4481 -189781,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)c1,0,0.25627413,12071 -189792,COc1cccc(C(=O)NC2CCCc3ccccc32)c1OC,0,0.24133445,13014 -189794,COC(=O)COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.5654323,2168 -189803,O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)C(F)(F)F,0,0.17359638,18025 -189824,CCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.3961913,5812 -189833,CCc1cc(=O)[nH]c(SCc2cccnc2)n1,0,0.1085706,22285 -189845,CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1,0,0.20083548,15912 -189852,N#Cc1ccc(COC(=O)c2cccnc2Cl)cc1,0,0.2877141,10199 -189858,Cc1c(/C=N/O)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.51990104,2864 -189860,COc1ccc(-n2nnc3c(SC(C(C)=O)C(=O)N(C)C)ncnc32)cc1,0,0.29168907,10002 -189865,O=C1CNC(=S)N1Cc1ccc(F)cc1,0,0.19037998,16715 -189873,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.15729275,19267 -189884,CCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C,0,0.3070219,9238 -189899,O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)o1,1,0.95728666,18 -189902,Cc1nc2ccccc2n1S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.14713337,19972 -189924,Cc1ccc(-c2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1,0,0.5462935,2437 -189926,CCCN1CCN(C(=O)c2oc3c(Cl)cccc3c2C)CC1,0,0.3640631,6880 -189935,O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.19980274,16000 -189954,CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.15002736,19765 -189959,COc1ccc(C2=NN(C(C)=O)CC2c2cccc([N+](=O)[O-])c2)cc1,0,0.54636127,2435 -189964,COc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1,0,0.5973909,1743 -189971,O=C(OCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.13850035,20580 -189995,COc1cccc2cc(-c3cc(=O)oc4ccc(OC(=O)N(C)C)cc34)oc12,0,0.7933162,339 -190025,Cc1ccc(C(OCC(O)CN2CCCCC2)c2ccccc2)cc1,0,0.257011,12016 -190041,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(Oc2ccccc2)cc1,0,0.39528036,5843 -190046,COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1,0,0.6478679,1207 -190053,COc1cccc(CC(=O)Nc2ncc(C)s2)c1,0,0.27273118,11053 -190081,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.23853871,13211 -190091,Oc1ccc(/C=N/N2CCCCC2)c(O)c1,0,0.26749942,11353 -190101,Cc1ccc(CNC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.36515373,6841 -190114,COc1ccc(C(=O)N2N=C(c3cccs3)CC2c2ccccc2O)cc1,1,0.6482853,1202 -190117,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)C2,0,0.22194508,14359 -190122,COc1cccc(OC)c1C(=O)OCC(=O)N(C)c1ccccc1,0,0.17544334,17875 -190138,O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1,0,0.6807002,901 -190165,Cc1ccc(C)c(OC(=O)c2cccnc2Cl)c1C,0,0.5299022,2681 -190167,COc1ccc(N=Nc2c(C)n[nH]c2C)cc1,0,0.45123178,4304 -190174,COc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1,0,0.8481565,174 -190183,Cc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl,0,0.22035995,14464 -190193,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.17745663,17709 -190194,COc1ccc(Cl)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.3283568,8286 -190197,COc1cc(CCC(=O)OCc2ccccc2C#N)cc(OC)c1OC,0,0.35316136,7241 -190202,COCCn1cnc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2Cc1ccccc1,0,0.4211947,5096 -190240,COc1ccc(OC)c(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.27548197,10871 -190242,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1,0,0.2016924,15834 -190274,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1,0,0.21633376,14740 -190293,COc1ccc(Br)c(C(=O)NCC2CCCCC2)c1,0,0.23628941,13354 -190317,CCC(=O)N1CCN=C1SCc1cccc(F)c1,0,0.11020851,22204 -190324,COc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc2C1,0,0.22967584,13801 -190332,CCOC(=O)n1cc(C(=O)c2ccccc2O)cn1,0,0.274776,10924 -190347,Cc1nn(CCOc2ccccc2Cl)c(C)c1[N+](=O)[O-],0,0.46159488,4039 -190350,Cc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1,0,0.46761963,3878 -190369,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)OCCO2,0,0.1452208,20109 -190427,COc1ccc(-c2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC,0,0.53060806,2671 -190437,CCOc1ncccc1C(=O)N(CC)CC(=O)NCc1ccc(Cl)cc1,0,0.30072832,9541 -190438,COc1ccc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nn1,0,0.50544196,3135 -190457,CN(C)S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.26810774,11315 -190459,CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2,0,0.23194762,13639 -190461,CC(Cc1ccco1)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.15880503,19150 -190462,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.106548406,22372 -190474,CN(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.22726008,13978 -190486,COCCCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.24096675,13038 -190495,CCCCC(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.2295451,13810 -190515,CC(=O)Nc1ccc(SCC(=O)c2cc(C)ccc2C)cc1,0,0.21383521,14898 -190522,CC1C(=O)N2CCCc3cc(NS(C)(=O)=O)cc1c32,0,0.31474486,8879 -190552,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1ccc(Cl)cc1)n2C,0,0.19959557,16021 -190558,COc1ccc(CCC(=O)NNC(=O)c2ccc(F)cc2)cc1,0,0.202316,15786 -190563,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)CCC#N)cc1c32,0,0.38806885,6051 -190584,COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)NCC2,0,0.49554127,3331 -190588,c1ccc(CNc2ncnc3sccc23)cc1,0,0.31227627,8997 -190600,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)OCC,0,0.2348749,13452 -190624,COc1ccnc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,0,0.37763074,6386 -190631,COC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1,0,0.17252658,18100 -190635,CCOc1ccccc1N1CCN(C(=O)NC(C)c2ccc(F)c(F)c2)CC1,0,0.21400082,14887 -190638,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC)CC2)c1C,0,0.2577944,11978 -190640,O=C(CCc1c[nH]c2ccccc12)NCc1cccc(Cl)c1,0,0.33402708,8039 -190643,CCn1c(SCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21,0,0.27601936,10850 -190644,O=C(NCc1cccc(Cl)c1)c1ccc2ccccc2n1,0,0.40296045,5598 -190650,O=C(O)c1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.0866625,23159 -190652,CCOc1c(C)cnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.19608377,16299 -190667,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1,0,0.45959967,4090 -190677,C=CCNC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.2441884,12849 -190688,COc1cc(Cn2c(=O)c3c(OC)c(C)cnc3n(C)c2=O)cc(OC)c1,0,0.20834121,15306 -190697,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2cccnc2)c2ccccc21,0,0.26624197,11438 -190698,Cn1ncc2c(Nc3cc(Cl)cc(Cl)c3)ncnc21,0,0.6401304,1286 -190706,Cn1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,0,0.43754643,4656 -190710,COCCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.22942479,13818 -190715,CN(CCCC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26471075,11530 -190719,COc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1,0,0.26584458,11466 -190720,Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1C,0,0.520622,2853 -190724,N#CCCNS(=O)(=O)c1ccc(C(=O)OCC2CCCCC2)cc1,0,0.12099044,21633 -190728,CCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2,0,0.63608885,1328 -190754,CCN1CCSc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc21,0,0.24090974,13041 -190762,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.30865505,9154 -190782,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)C1CC1,0,0.4162227,5242 -190809,CCc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.13319568,20925 -190828,C=CCn1c(CSc2ccc(C)cc2)n[nH]c1=S,0,0.17191556,18142 -190834,CC(C)NC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.19364423,16467 -190842,CCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.22849181,13884 -190843,COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC,0,0.1649234,18710 -190873,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC,0,0.17451271,17951 -190880,COc1cccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)c1OC,0,0.23465325,13465 -190881,CC(C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1,0,0.21757673,14642 -190887,CCOc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3cccc(Cl)c3)o2)cc1,0,0.36277434,6916 -190889,COc1ccccc1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21,0,0.13665944,20697 -190906,COc1ccc(CCC(=O)NC(C)c2ccccc2)cc1OC,0,0.25985697,11845 -190907,CCc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc1,0,0.22391537,14222 -190931,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.16353646,18811 -190932,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.19633915,16275 -190961,COc1ccnc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2C,0,0.34572083,7563 -190964,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,0,0.34171486,7727 -190966,COCCCNC(=O)C(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1,0,0.19513732,16376 -190967,O=C(CCC(=O)N1CCSc2ccccc21)NCCc1ccccc1,0,0.118717566,21767 -190968,O=C(NCC1CCCCC1)c1cccnc1Cl,0,0.21685654,14698 -190970,CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)c1,0,0.19247754,16556 -190973,CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.14480357,20153 -190986,CCOc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.14759302,19944 -190993,CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1,0,0.27135602,11139 -191001,NC(=O)c1cc(S(=O)(=O)NCc2cccs2)cs1,0,0.16310929,18850 -191010,Cc1c(O)ccc(C(=O)CN2CC(C)OC(C)C2)c1O,0,0.2111197,15099 -191016,CCCS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.31606543,8836 -191033,CC1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)C1,0,0.044273686,23774 -191034,CCCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.31401673,8914 -191057,CN(CC(=O)Nc1ccccc1F)Cc1cccs1,0,0.21088895,15125 -191061,COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1ccccc1F,0,0.48555592,3520 -191064,Cc1ccc(NC(=S)c2ccc3ccccc3n2)c(C)c1,0,0.5677894,2141 -191074,Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)c1,0,0.34468684,7607 -191075,Cc1cc(C)n2nc(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)nc2n1,0,0.25664452,12037 -191109,CCN1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1,0,0.6227956,1460 -191116,Cc1ccc2nc(N3CCC(C(=O)NC4CCCCC4)CC3)sc2c1,0,0.2987723,9639 -191117,CCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N(CC)c3ccccc3)C2)cc1,0,0.14352372,20250 -191120,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.14651039,20026 -191139,CN=C1S/C(=C\c2ccc(SC)cc2)C(=O)N1C,0,0.66029865,1089 -191145,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCC(C)CC3)o2)cc1,0,0.17803681,17667 -191154,CCCCN(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.30179814,9487 -191177,CC(C)Oc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.16177742,18950 -191181,CC1CCCN(S(=O)(=O)c2csc(C(N)=O)c2)C1,0,0.1479585,19911 -191184,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.18151844,17409 -191191,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.4037912,5573 -191207,CCOC(=O)CCCNC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.16593076,18632 -191221,CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,0,0.16176142,18952 -191226,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,0,0.33588696,7963 -191246,O=C(NC1CCCC1)C(c1ccccn1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.16627355,18603 -191247,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NC1CCCC1,0,0.2286613,13873 -191270,COc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.277678,10753 -191288,Cc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2csnn2)cc1,0,0.14201525,20351 -191307,COc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)c(OC)c1,0,0.17845012,17638 -191348,Cc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCCC2)cc1,0,0.13396396,20885 -191355,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.16284274,18877 -191357,CCCC(C(=O)NC(C)(C)CC)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.08458196,23219 -191372,CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.06622098,23616 -191375,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.1553274,19414 -191439,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2F)CC1,0,0.22202168,14352 -191446,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccccc1,0,0.21448816,14846 -191448,O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(F)cc1F,0,0.118034884,21806 -191470,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.13790615,20618 -191481,CCOc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.14936295,19814 -191490,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1,0,0.15605797,19360 -191493,COc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.2931726,9923 -191495,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.1828273,17304 -191507,COc1ccccc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.16840316,18434 -191510,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2)cc1OC,0,0.17035745,18273 -191512,C=CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14991531,19771 -191520,COc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1,0,0.16462608,18736 -191524,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.1370012,20672 -191534,COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.2329607,13575 -191536,COc1ccc(C(C(=O)NCc2ccc(F)cc2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.25934654,11877 -191541,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.12819457,21244 -191549,O=C(NCCCn1ccnc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.119458295,21732 -191558,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1,0,0.2562717,12072 -191571,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.101240315,22613 -191573,O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1)NCc1ccco1,0,0.20267448,15757 -191580,Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)cc1,0,0.22487584,14163 -191582,CCC(C)(C)NC(=O)CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.14944017,19812 -191605,Cc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.17955221,17559 -191611,CCCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C)s1,0,0.19770657,16159 -191619,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1C,0,0.07841708,23382 -191637,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,0,0.26825318,11305 -191653,O=C(NCCCNC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.20515509,15560 -191657,O=C(NCCCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.14530915,20105 -191669,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccccn1,0,0.1434804,20255 -191694,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,0,0.26948777,11239 -191701,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,0,0.17982617,17538 -191709,COc1ccccc1C(=O)NCCCNC(=O)c1cccnc1,0,0.18426913,17190 -191716,Cc1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.18098237,17455 -191722,COc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.5212803,2842 -191730,COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(OC)c1O,0,0.29139978,10028 -191736,COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C)cc1,0,0.16334857,18828 -191748,C/C(=N/NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.50413364,3161 -191754,COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)c1,0,0.22206421,14350 -191759,O=C(Nc1ccc2ccccc2c1)c1cccc(F)c1,0,0.3858575,6131 -191773,CC(=O)Nc1ccc(S(=O)(=O)N2C(C)CCCC2C)cc1,0,0.24441499,12827 -191776,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.11655322,21895 -191796,COc1ccc(-c2noc(CN(C(=O)c3ccoc3C)C(C)C)n2)cc1,0,0.09954031,22690 -191798,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccccc2)n1,0,0.1460735,20058 -191800,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.15142205,19675 -191829,COc1ccc(N2CCCC2)c(NC(=O)COc2ccccc2)c1,0,0.27673388,10806 -191835,CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.2585756,11926 -191839,CC(C)(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.16603807,18623 -191840,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCC1CCCO1,0,0.17104493,18215 -191843,COc1ccc(-c2noc(C(C)NC(=O)c3ccco3)n2)cc1OC,0,0.3313779,8157 -191856,CC(NC(=O)c1ccco1)c1nc(-c2ccccc2)no1,0,0.17817272,17650 -191859,Cc1cccc(C)c1NC(=O)C1CCN(C(=O)c2cccs2)CC1,0,0.2677577,11340 -191868,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCC(OC)OC)ccc2c1=O,0,0.1917755,16613 -191885,CSc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C,0,0.15990816,19085 -191907,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(O)cc1F,0,0.6585299,1111 -191914,O=C(Nc1cccc(Cl)c1Cl)C1CCN(C(=O)c2cccs2)CC1,0,0.319595,8657 -191916,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.23057981,13745 -191937,COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1,0,0.26398003,11589 -191963,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Br)cc1,0,0.20212215,15800 -191985,CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccoc1C,0,0.29241648,9966 -191987,Cc1cccc(C)c1NC(=O)c1c[nH]c2ccccc12,0,0.5917628,1811 -191990,C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.57003176,2105 -191995,Cn1cc(-c2ccccc2C(=O)O)c(=O)c2cc(Cl)ccc21,0,0.29591316,9782 -192004,O=C(COc1ccccc1Cl)NCCCNC(=O)c1cccnc1,0,0.11765433,21830 -192010,CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.1109706,22173 -192022,COc1cccc(C(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)c1,0,0.4550916,4199 -192024,NNC(=O)COc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.3815428,6257 -192031,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,0,0.14067505,20431 -192040,COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C,0,0.0725528,23514 -192051,NC(=O)Cn1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1=O,0,0.16408505,18773 -192053,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cccs3)C2)cc1,0,0.3329049,8080 -192064,O=C(NCCCNC(=O)c1ccco1)c1cccc(F)c1,0,0.1579366,19218 -192071,Cc1cccc(NC(=O)COC(=O)c2cccs2)c1C,0,0.11956431,21724 -192084,O=C(N/N=C/c1ccccc1F)c1cccc2ccccc12,0,0.73233134,595 -192088,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1,0,0.37153697,6612 -192098,Cc1ccc(NC(=O)C2Cc3ccccc3O/C2=N\O)cc1C,0,0.47546402,3719 -192102,Cn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2C)n(C)c1=O,0,0.09644579,22818 -192133,CNC(=S)NNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.29236507,9970 -192158,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.21617407,14753 -192164,CCc1n[nH]c(=O)c2cc3cc(OC)ccc3n12,0,0.17977051,17540 -192171,Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccc(Br)c(C)c1)O2,0,0.38475356,6159 -192179,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.35192204,7294 -192185,CCC1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1,0,0.1196322,21719 -192198,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.63444126,1341 -192211,CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,0,0.8550992,158 -192231,NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NN)ccc1-2,0,0.44320592,4515 -192240,CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,0,0.3948165,5854 -192243,CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3cnnc23)cc1,0,0.5137986,2991 -192249,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.1020087,22573 -192250,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1O,0,0.6187855,1498 -192270,Cc1ccc(-n2nc(C(=O)NN)c(C)c(C#N)c2=O)cc1Cl,0,0.4373233,4657 -192275,CCOC(=O)CNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.24576448,12745 -192283,CCCSCCCNC(=O)Cn1nc(CC)n2c(cc3c(OC)cccc32)c1=O,0,0.14046906,20443 -192284,NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21,0,0.17304279,18066 -192288,COc1cccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc12,0,0.51120305,3040 -192297,O=C(Nc1ccc([N+](=O)[O-])cc1)OCCc1ccccn1,0,0.1965165,16267 -192311,COc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)c1,0,0.46729934,3888 -192321,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Cl,0,0.64913964,1190 -192327,Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C,0,0.4337697,4750 -192350,Nc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-],0,0.58640045,1880 -192385,O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5835647,1909 -192391,Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.4397526,4595 -192399,CC1CCN(c2ccc(-c3cccs3)nn2)CC1,0,0.18007539,17522 -192408,COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)no2)cc1,0,0.46598753,3922 -192412,CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1,0,0.3548431,7192 -192426,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1,0,0.4136459,5299 -192439,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3O)cc2C1=O,0,0.35213226,7284 -192451,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc(Cl)c1,0,0.41602275,5246 -192460,COc1ccccc1Nc1nc2ccc(C)cc2n2cnnc12,0,0.48971716,3451 -192461,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.21705487,14676 -192468,O=C(O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2,0,0.1782451,17645 -192478,CCCOc1ccc(/C=C2\SC(N)=NC2=O)cc1OC,0,0.58356106,1910 -192490,O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1F,0,0.5756547,2019 -192506,CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.48582768,3515 -192512,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC,0,0.6783054,927 -192531,Cn1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O,0,0.55628085,2301 -192533,O=C1Nc2ccccc2O/C1=C\c1ccccc1,0,0.40701893,5494 -192537,COc1ccc(OC)c(Nc2nc3ccc(C)cc3n3cnnc23)c1,0,0.60040545,1701 -192547,CCCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.2794144,10658 -192548,C=CCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.2827001,10470 -192579,CSc1ncc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccccc1,0,0.40861383,5448 -192581,COc1ccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)o2)cc1,0,0.2511933,12402 -192602,COc1cccc(-c2noc(Cn3nc(C(=O)O)c4ccccc4c3=O)n2)c1,0,0.19432606,16425 -192619,COc1cccc(CNC(=O)c2cc(C)nc3ccccc23)c1,0,0.44980517,4335 -192621,NS(=O)(=O)c1ccc(CCNC(=O)CNCCc2ccccc2)cc1,0,0.15953426,19107 -192622,COCCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccccc1,0,0.22647126,14039 -192628,COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,0,0.5406451,2515 -192639,O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1,0,0.800887,305 -192642,S=C(NNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.48753563,3480 -192643,O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1,0,0.4675561,3882 -192659,Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.49608576,3320 -192660,CC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.27377796,10982 -192665,CCCNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.18186966,17386 -192681,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.1800236,17528 -192686,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=O,0,0.73152256,602 -192693,O=C(CNC(=O)c1ccc(=O)[nH]c1)Nc1ccc(F)c(F)c1,0,0.13683012,20686 -192700,COc1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.57498235,2032 -192705,CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1,0,0.2631357,11646 -192723,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.115850314,21931 -192726,NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.10401491,22477 -192730,COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1,0,0.6167529,1521 -192737,Cc1ccc2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1C,0,0.38057935,6290 -192758,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1,0,0.4647005,3956 -192793,CC1=C(C(N)=O)C(c2ccccc2[N+](=O)[O-])n2ncnc2N1,0,0.4436963,4496 -192794,Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O,0,0.7791628,390 -192802,O=C(Nc1cccc(C(=O)O)c1)Nc1cccc2ccccc12,0,0.16318971,18843 -192804,Cc1cc(SCc2cccc(Cl)c2)nc(=O)[nH]1,0,0.3214839,8575 -192821,O=C1NC(=O)c2cc(NC(=O)c3cccc4ccccc34)ccc21,0,0.711849,707 -192842,CC(C)c1ccccc1NC(=O)c1ccc2ncsc2c1,0,0.55932426,2254 -192851,NC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(N)=O)c1,0,0.13118559,21062 -192868,C=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1,0,0.24774031,12615 -192871,CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,0,0.16727489,18528 -192875,Oc1ccc2nnc3c(Br)cnn3c2c1,0,0.3677572,6750 -192884,CC(C)CN(C(=O)c1ccc(F)cc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18246222,17324 -192891,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1,0,0.488741,3463 -192901,COc1cccc(CNC(=O)N2CCN(c3ccccc3C)CC2)c1,0,0.27610227,10844 -192914,O=C(CCNC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.14195292,20357 -192925,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1,0,0.23283486,13581 -192927,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.34646833,7530 -192928,COc1ccccc1/C=N/Nc1nc(C)c(C(C)=O)s1,0,0.655912,1140 -192930,CCOC(=O)c1sc(NC(=O)c2ccc(=O)[nH]c2)nc1C,0,0.22865012,13874 -192943,COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.59042263,1833 -192961,CC(NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc2ccccc12,0,0.42525706,4968 -192974,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)CC2,0,0.27450612,10936 -192981,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.5701758,2101 -192984,O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1,0,0.23838842,13217 -192987,CCS(=O)(=O)c1ccccc1C(=O)NC1CCCc2ccccc21,0,0.3651928,6840 -192989,CCCCn1c(N)c(N(CC)C(=O)c2cccc(C)c2)c(=O)[nH]c1=O,0,0.23113382,13705 -193003,O=C(O)c1cc(N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)ccc1Cl,0,0.25192335,12342 -193005,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(O)c1)CC3,0,0.2817372,10518 -193009,N#Cc1cccc(NC(=O)CC2CCCC2)c1,0,0.21537349,14793 -193010,NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1,0,0.46011758,4067 -193024,COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F,0,0.48289275,3566 -193025,O=C(NCCCl)Nc1ccccc1OCCOc1ccccc1NC(=O)NCCCl,0,0.69467866,818 -193039,C=CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.49546635,3337 -193046,Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]c1=O,0,0.77434963,405 -193047,COc1ccc(C(CNCC(O)COc2c(C)ccc(C)c2C)N(C)C)cc1,0,0.5626698,2201 -193049,NC(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.14582862,20077 -193063,C=CCN(C(=O)Cc1cccs1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.3766845,6419 -193070,CCOC(=O)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,1,0.31059274,9069 -193086,CCOc1ccc(C(C)=O)cc1COc1cccnc1[N+](=O)[O-],1,0.2325432,13604 -193092,COc1cccc(/C=C/C(=O)N2CC(C)OC(C)C2)c1OC,0,0.46361223,3988 -193114,CC1CCCC(C)N1C(=O)CSc1nc(N)cc(N)n1,0,0.29434893,9860 -193129,O=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccccc2N1,0,0.14195868,20356 -193133,O=C(NCc1ccco1)c1cc(Cl)nc(Cl)c1,0,0.26066807,11795 -193141,COc1cc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.30354118,9409 -193144,CCCCn1c(N)c(N(CC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O,0,0.28095254,10572 -193160,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1,0,0.19630267,16279 -193174,O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cccs1,0,0.55312186,2350 -193176,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Br)cc1,0,0.14179145,20364 -193190,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2CCOC,0,0.262699,11670 -193195,Cc1ccc(C(=O)Cc2nc3ccccc3[nH]2)cc1,0,0.4621359,4023 -193199,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.16710337,18542 -193217,Cc1cc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)ccc1Br,0,0.13036403,21117 -193239,Cc1cc(C(=O)NCc2cccc(Cl)c2)c2ccccc2n1,0,0.45684788,4148 -193271,COc1cc(OC)c(OC)cc1CNC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2973591,9708 -193272,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.25495416,12150 -193285,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F,0,0.13291489,20951 -193296,CS(=O)(=O)Cc1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.2787716,10692 -193337,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.22230245,14330 -193339,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)NC(C)c1cccs1,0,0.23922029,13161 -193341,CCCCn1c(N)c(N(CC)C(=O)c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.16876557,18404 -193342,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(F)cc1)CC3,0,0.29892853,9627 -193355,COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(C)cc1,0,0.30429697,9362 -193368,COc1cccc(NC(=O)c2nc(SC)ncc2Cl)c1,0,0.40213445,5632 -193370,O=C1NC2=C(C(=O)CCC2)C(c2ccc([N+](=O)[O-])cc2)N1,0,0.39998895,5696 -193374,O=c1c2ccccc2[nH]c2ccc(O)cc12,1,0.59090465,1824 -193386,COc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1S(N)(=O)=O,0,0.30195624,9480 -193394,CC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(C)c2)c1C,0,0.62070495,1483 -193404,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,0,0.27409735,10963 -193405,CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.22743952,13960 -193412,Cc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1,0,0.21845973,14586 -193429,O=C(Nc1c(Cl)cccc1Cl)C1CCN(C(=O)c2cccs2)CC1,0,0.30243558,9458 -193430,COc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.18703961,16977 -193459,Cc1cc(C)cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.42559177,4960 -193460,CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.5611883,2234 -193477,CC(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.14951956,19805 -193489,COc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.6941875,821 -193502,Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.68540794,881 -193519,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.15226458,19613 -193521,N#Cc1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12,0,0.59026045,1837 -193537,COc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(C)cc3)CC2)c(OC)c1,0,0.11874537,21765 -193554,Cc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.17223318,18117 -193576,CC(C)C(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.12666003,21335 -193583,CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4C(=O)O)ccc1c23,0,0.36021143,7001 -193623,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCC3CC3)c([N+](=O)[O-])c2)c1,0,0.11890124,21762 -193635,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.135617,20770 -193636,CCCCNc1ccc(C(CC(N)=O)NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-],0,0.15612584,19355 -193641,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.12556049,21396 -193649,CN1CCN(c2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1,0,0.120444074,21667 -193654,CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.143576,20246 -193694,CCN1C(=NCc2ccc(OC)cc2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.31832758,8707 -193740,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.11373915,22032 -193763,CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O,0,0.10864139,22282 -193774,COC(=O)CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.07505049,23465 -193775,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.14794716,19914 -193777,COC(=O)CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.07173895,23531 -193787,C[C@@H](CN=[N+]=[N-])CN1CC[C@H](O)CCC1=O,0,0.076275304,23437 -193796,O=C(N[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1)OCc1ccccc1,0,0.12208004,21572 -193800,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1cccc(Cl)c1,0,0.1856766,17088 -193812,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc(Cl)c2)=NO1,0,0.60240936,1677 -193813,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.4490602,4354 -193818,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccccc2)c1,0,0.48099795,3604 -193830,O=C(O)CCCCCCCCc1cn(Cc2ccc(C(=O)c3ccccc3)cc2)nn1,1,0.22402535,14218 -193840,CCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1,0,0.2692984,11249 -193841,COc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1,0,0.45981807,4081 -193850,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1,0,0.20149602,15854 -193856,CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.17368968,18020 -193865,CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1,0,0.28153664,10531 -193895,CCCn1c(C(C)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.62884736,1403 -193918,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc(C)o3)cc2)cc1,0,0.7125727,703 -193946,COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3506629,7351 -193948,O=S(=O)(NCc1ccco1)c1ccc2ccccc2c1,0,0.2897257,10098 -193950,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.22679402,14015 -193951,Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1,0,0.21113566,15097 -193961,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2)cc1,0,0.121542335,21604 -193978,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)n[nH]2)o1,0,0.6472441,1213 -193980,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3OC)ccc21,0,0.19765987,16164 -193989,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1,0,0.33593717,7957 -194002,O=C(NCCCn1ccnc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.21018507,15166 -194010,O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C(=O)N1,0,0.4180389,5191 -194015,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(Br)o1,0,0.27406228,10966 -194024,CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OCC,0,0.3291567,8248 -194027,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.20072076,15920 -194040,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.29172316,9998 -194050,O=C(NCCCn1ccnc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.20535445,15546 -194055,COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.3795817,6323 -194070,CCCCN(CC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.11186893,22120 -194079,O=C(NCCc1ccccn1)c1nc(Cn2cc(Br)cn2)no1,0,0.18555337,17095 -194082,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1,0,0.19280708,16534 -194094,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1OC,0,0.1944478,16416 -194103,COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.34111598,7748 -194110,O=C(NCCc1ccccc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.34286502,7671 -194144,CC1CCN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.17627387,17814 -194147,CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.36681592,6789 -194158,Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.14966895,19795 -194160,CC1CCCCN1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11395868,22020 -194166,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4c(C)cccc4CC)c3C2=O)CC1,0,0.2691168,11262 -194183,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.31969184,8652 -194196,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c(Br)c1,0,0.24475878,12806 -194197,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1,0,0.176729,17775 -194208,CC1CCC(=O)N(CCSc2ccccc2)CC1,0,0.1514717,19671 -194234,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.14221518,20343 -194245,O=C(CNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)OCc1ccccc1,0,0.19824441,16128 -194250,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.29530194,9812 -194256,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1,0,0.19072047,16690 -194303,COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33479318,8007 -194311,COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.43581975,4700 -194328,COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.15307666,19560 -194340,CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.2082696,15312 -194357,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCC2)cc1,0,0.1676463,18492 -194359,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.265812,11468 -194364,O=C(NNC(=O)c1ccccc1Cl)c1cccnc1,0,0.23821999,13226 -194369,CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.15418749,19486 -194399,COc1ccc(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.20553201,15538 -194409,CCC1CCCCN1CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.1395424,20505 -194412,COc1cccc(/C=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c1O,0,0.6578468,1118 -194432,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1cccc(Cl)c1,0,0.24912746,12522 -194452,CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O,0,0.18292774,17293 -194457,COc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1OC,0,0.13201556,21015 -194463,COc1ccccc1CNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.24364309,12876 -194480,CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)cc1,0,0.35846737,7067 -194486,COc1ccccc1/C=N/NC(=O)c1c(-c2ccccc2)noc1C,0,0.74974996,521 -194505,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.23178242,13650 -194516,CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)oc3C)C2)CC1,0,0.14265397,20309 -194523,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CCCC1,0,0.15517852,19429 -194587,CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.2691061,11263 -194588,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1,0,0.23555677,13403 -194605,COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C,0,0.647052,1217 -194609,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)(C)C)cc1,0,0.09196235,22976 -194618,O=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1N1CCOCC1,0,0.22910029,13835 -194624,CC1CCN(Cc2c(C(=O)N/N=C/c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)CC1,0,0.4290212,4872 -194639,CC(C)(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.20405301,15646 -194642,CN(C)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.23109959,13708 -194645,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)c(OC)c1,0,0.38413844,6178 -194648,CCCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.24367896,12873 -194656,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)c(OC)c1,0,0.51269954,3010 -194684,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(C)=O)c3)c(C)o2)cc1,0,0.19501871,16384 -194688,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)cc1,0,0.16571358,18647 -194711,CCOc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.40736395,5485 -194718,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC(C)c5ccccc5)CC4)cc3c(C(=O)O)c2C1,0,0.16827075,18440 -194719,CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.1211457,21617 -194729,COCCCNC(=O)C1CCN(C(=O)c2oc3cc4sc(N(C)C)nc4cc3c2C)CC1,0,0.42955804,4854 -194746,COc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1OC,0,0.21120036,15088 -194755,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccccc1,0,0.2751157,10893 -194760,CC(C)c1onc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-],1,0.22593737,14072 -194763,CC1CCC(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)CC1,0,0.10331195,22505 -194771,CC(C)c1onc(C(=O)N2CCC3(CC2)OCCO3)c1[N+](=O)[O-],0,0.2331713,13569 -194779,COc1cccc(CNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.17395423,18002 -194790,COc1ccc2[nH]c3c(=O)n(CCCC(=O)NC4CCC(C)CC4)c(=S)[nH]c3c2c1,0,0.27248004,11069 -194803,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.20770834,15356 -194867,CCC1CCCCN1CCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,0,0.38822842,6044 -194887,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.072272494,23520 -194909,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.27899528,10685 -194920,CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.11100773,22172 -194921,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1C,0,0.07270435,23510 -194928,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.06986401,23564 -194930,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.10648208,22375 -194947,COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)NCc4cc(OC)ccc4OC)CC3)c2)c1,0,0.25971574,11854 -194972,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.15340059,19543 -194975,COc1ccccc1N1CCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)CC1,0,0.7861443,363 -194980,COc1ccc(C2=NOC(C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc1OC,0,0.31153965,9026 -194989,COc1ccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)cc1,0,0.73331743,589 -195000,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2)N1CCC2(CC1)OCCO2,0,0.15620823,19346 -195001,CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Oc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1,1,0.7456164,541 -195008,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.09200898,22974 -195020,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)CC1,0,0.11168057,22132 -195031,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1,0,0.2267019,14022 -195049,COc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1,0,0.13139147,21054 -195067,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1,0,0.2111009,15100 -195070,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)cc1,0,0.17253716,18099 -195075,CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.14046653,20445 -195077,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2)cc1,0,0.30741718,9220 -195106,CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.21193013,15032 -195110,COc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1,0,0.41021842,5400 -195112,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccc3OC)c21,0,0.37140045,6614 -195127,Cc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1,0,0.16261397,18894 -195128,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.15546247,19402 -195131,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.12594147,21369 -195133,COc1ccccc1CNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.19031534,16717 -195139,CC1CCCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.03500685,23789 -195147,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc(F)cc1,0,0.09216605,22967 -195149,COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.5768829,2000 -195161,COc1cc(OC)c(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1Cl,0,0.33081627,8189 -195170,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)C1,0,0.19564018,16335 -195179,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)Cc3ccccc3)c21,0,0.37198082,6591 -195182,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(OC)cc1,0,0.12890646,21203 -195189,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(C)ccc3OC)c3ccccc3c2=O)c(OC)c1,0,0.13508552,20811 -195190,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.07079817,23551 -195200,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3C)cc2N)cc1,0,0.400209,5688 -195205,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccccc1C(F)(F)F,0,0.12498456,21429 -195214,Cc1c(C(=O)NCCN(C)C)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.22414666,14213 -195215,CC(C)c1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.23285037,13580 -195220,CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3OC)n(Cc3ccc(OC)cc3)c(=O)c2n1,1,0.34589112,7557 -195233,COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c(OC)c1,0,0.12383555,21495 -195249,O=C(NCCCN1CCCCCC1)c1cc2c(=O)oc3ccccc3c2s1,0,0.38427597,6176 -195264,CC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1,0,0.13249527,20974 -195283,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1OC,0,0.08080495,23328 -195287,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCC(C)CC2)C4C(=O)NC2CCCCC2)c1,0,0.34952638,7397 -195300,COc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1,0,0.22167762,14387 -195307,CC(=O)c1cccc(NC(=O)c2cc(-c3ccco3)on2)c1,0,0.39328745,5891 -195313,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1,0,0.21635492,14739 -195328,O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1,0,0.18206902,17364 -195337,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.26905456,11264 -195339,COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1,0,0.31351176,8943 -195361,Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1C,0,0.5286578,2707 -195364,O=C(c1cc(-c2ccccc2O)on1)N1CCCCCC1,0,0.20161277,15842 -195372,O=C(NC1CCCCC1)c1cc(-c2cccc(Cl)c2)on1,0,0.308486,9163 -195379,CC1CCCCN1C(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.26262817,11676 -195396,Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(Br)c1,0,0.1961671,16289 -195397,CCN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c1ccc(C)c(C)c1,0,0.37573424,6455 -195416,COc1ccc(NC(=O)c2cc(-c3ccco3)on2)c(OC)c1,0,0.46516588,3947 -195442,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nsnc12,0,0.16936338,18358 -195444,O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20594175,15506 -195470,Cc1ccc(C(=O)N/N=C\c2cccc(OC(=O)c3cccc(F)c3)c2)cn1,0,0.5822757,1934 -195474,CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=S)cc1,1,0.2924157,9967 -195475,CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc(F)cc1,0,0.62301975,1453 -195492,O=C(NN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1cccc(Cl)c1,0,0.50030565,3240 -195496,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,0,0.55282444,2357 -195497,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1,1,0.70471156,749 -195498,CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.10046991,22648 -195517,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)OCO2,0,0.167856,18478 -195519,O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1CCCCC1)c1ccco1,0,0.13194324,21023 -195577,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.26300594,11649 -195592,CC(=O)N1c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2CC1C,0,0.3396565,7816 -195616,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17397885,17997 -195641,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(O)cc2)on1,0,0.65803325,1117 -195648,COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)c1,0,0.19624935,16281 -195653,Cc1cccn2c(=O)c3cc(C(=O)N4CCCC(C)C4)sc3nc12,0,0.46922103,3841 -195659,Cc1cccn2c(=O)c3cc(C(=O)N4CC(C)CC(C)C4)sc3nc12,0,0.42048138,5115 -195677,COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.59513223,1775 -195688,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1,0,0.15891536,19144 -195694,O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCOCC1,0,0.089558944,23058 -195729,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c(C)c1,0,0.2083137,15307 -195742,COc1cccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c1,0,0.34107542,7752 -195747,Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1cccc(Cl)c1C,0,0.27318522,11015 -195769,Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1,0,0.6654769,1037 -195787,CNc1c(NS(=O)(=O)c2cc(NC(C)=O)ccc2C)c(=O)oc2ccccc12,0,0.44251788,4538 -195791,Cc1ccccc1-c1nnc(CS(=O)(=O)c2ccccc2)o1,0,0.44836175,4378 -195798,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1,0,0.20622213,15481 -195801,CNc1c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c(=O)oc2ccccc12,0,0.29153457,10016 -195805,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc1ccccc1,0,0.22070928,14441 -195807,Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3cccc(F)c3)cc21,0,0.14882943,19856 -195811,CCC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21,0,0.6216407,1477 -195839,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccco1,0,0.2021885,15795 -195864,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.24073817,13048 -195865,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.280277,10607 -195885,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccccc1Cl,0,0.23321162,13566 -195932,Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C#N)OCO3)cc1C(N)=O,0,0.25670102,12031 -195934,Cc1nn(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.2502513,12451 -195937,COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)c2cccnc12,0,0.6306687,1382 -195940,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2[nH]1,0,0.36767036,6756 -195945,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2583483,11943 -195950,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.11505994,21968 -195989,CCOc1ccccc1NC(=O)CSc1nncc2ccccc12,0,0.30990583,9109 -196000,NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.2907275,10059 -196010,N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.23169555,13659 -196011,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1)c1ccc(Br)cc1,0,0.24379325,12864 -196019,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCCC1,0,0.17631303,17810 -196022,CC(C(=O)NC1CCCCCC1)n1cc([N+](=O)[O-])cn1,0,0.18021044,17510 -196029,O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1,0,0.19110312,16662 -196041,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1OC,0,0.11204078,22109 -196050,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccccc1F,0,0.07310899,23502 -196053,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1C,0,0.10866405,22281 -196054,CC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc21,0,0.16547838,18665 -196064,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)ccc(F)c2F)cc1NN1CCCCC1,0,0.13461307,20843 -196082,Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCC3CCCO3)C2=O)cc1,0,0.58935976,1844 -196098,CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12,0,0.39801386,5758 -196141,O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCCCN1CCOCC1,0,0.6306857,1380 -196160,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.23779552,13258 -196162,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC,0,0.13614833,20730 -196169,O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.21253878,14993 -196171,COc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1,0,0.37920234,6330 -196175,CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)C1,0,0.33250067,8103 -196180,CCOc1ccc(/C=N/NC(=O)c2ccccc2C)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.24206792,12979 -196183,CCc1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2nc1CC,0,0.63634914,1324 -196204,COc1ccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.40554002,5525 -196207,COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12,0,0.44609198,4439 -196227,COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1,0,0.30260828,9447 -196233,Nc1ccccc1NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.28705004,10229 -196246,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1,0,0.26182687,11717 -196254,COc1ccccc1-n1cnc2cc(C(=O)N3CCOCC3)ccc21,0,0.42450854,4988 -196256,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1,0,0.3644327,6867 -196259,O=C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1,0,0.18950117,16782 -196263,CCc1noc(N)c1C(=O)Nc1ccc(Cl)cc1,0,0.27705038,10787 -196265,Cc1nn(Cc2noc(C(=O)NC3CCC(C)CC3)n2)c(C)c1Br,0,0.15868978,19157 -196288,COC(=O)c1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,0,0.2821605,10498 -196290,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccc2OC)c(C)n(C)c1C,0,0.2837619,10412 -196298,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)CC1,0,0.13205253,21014 -196311,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)cc1,0,0.18560684,17092 -196346,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCCCC1,0,0.34397689,7627 -196354,Cc1nn(CC(=O)O)c(C)c1NC(=O)c1cccs1,0,0.13655989,20711 -196358,COc1cccc(-n2nc(C(=O)NCC3CCCO3)c3ccccc3c2=O)c1,0,0.2697607,11224 -196367,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)CC1,0,0.36089453,6969 -196368,COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)cc1OC,1,0.4451021,4457 -196390,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1Br,0,0.24821621,12578 -196396,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccc(C)cc2)c(C)n(C)c1C,0,0.21982822,14500 -196418,Cc1cc(C)cc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.2706672,11178 -196426,Cc1c(C(=O)Nc2ccc(F)cc2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.22384036,14230 -196436,CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.15942292,19117 -196445,O=C(CSc1nnnn1-c1ccccc1)N1CCNC1=O,0,0.12922442,21178 -196452,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.18262953,17314 -196471,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1,0,0.1520226,19632 -196483,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCCC1)c1ccco1,0,0.19578639,16321 -196490,O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13225156,20995 -196496,CCOc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.26099694,11776 -196498,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1,0,0.23553668,13405 -196499,COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1,0,0.17527233,17891 -196505,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1,0,0.21687678,14693 -196507,CCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1,0,0.20283884,15738 -196509,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NC4CC4)nc(C)c3c2C)cc1,0,0.21740033,14654 -196511,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC(C)CCc4ccccc4)nc(C)c3c2C)cc1,0,0.22694834,13998 -196513,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.23764464,13270 -196515,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5C)CC4)nnc(C)c3c2C)cc1,0,0.25361627,12232 -196526,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,0,0.26661643,11413 -196528,O=C(NC1CCCCCC1)c1ccco1,0,0.19741736,16182 -196546,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)cc1,0,0.14760208,19942 -196570,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1,0,0.20127147,15872 -196592,O=C(CCN1N=C(c2ccccc2)CCC1=O)NCC1CCCO1,0,0.09604954,22840 -196599,O=C(CCN1N=C(c2ccccc2)CCC1=O)NC1CCCC1,0,0.1341377,20874 -196608,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c(Br)c1,0,0.20838375,15301 -196609,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(O)c(O)c1,0,0.19077134,16685 -196615,Cc1c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cccc1[N+](=O)[O-],0,0.42038414,5121 -196637,CCOc1ccccc1CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.115659095,21946 -196638,COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c1,0,0.13838229,20592 -196646,Cc1cc(C)cc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.25903645,11895 -196678,CC1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1,0,0.1708155,18231 -196682,COCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.06774965,23597 -196694,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.26652965,11418 -196697,COc1ccc(OC)c(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.18380544,17226 -196713,CCC(C(=O)Nc1ccccc1F)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,1,0.30596614,9275 -196719,Cc1ccccc1CS(=O)(=O)CCC(=O)NCc1ccc(F)cc1Cl,0,0.20578091,15518 -196732,O=C(CN1C(=O)COc2ccccc21)NCCN1CCCC1,0,0.09321514,22937 -196738,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c1,0,0.17690684,17761 -196742,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.11144932,22153 -196745,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3cccc(OC)c3)C2)CC1,0,0.1914055,16633 -196751,Cc1nn(CCCC(=O)NCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.21809031,14607 -196766,COc1cccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.21643592,14731 -196774,CCOc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.17957899,17556 -196779,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)CC1,0,0.06760343,23601 -196781,O=C(CN1C(=O)COc2ccccc21)N1CCOCC1,0,0.08269407,23280 -196783,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.26839957,11295 -196810,CCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.14098455,20410 -196825,COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.17769359,17692 -196832,CCCCCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07918485,23370 -196839,CC1CCCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.071909,23528 -196844,Cc1ccc(CSCc2ccc(C(=O)NC3CC3)o2)cc1,0,0.20304433,15724 -196848,CC(C)C1Nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2NC1=O,0,0.32320797,8497 -196849,CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1,0,0.3384893,7862 -196852,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2,0,0.54220873,2494 -196853,CCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2ccc(CC)cc2)c1,0,0.22965866,13804 -196868,O=C(NCc1ccccn1)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1,0,0.25363266,12231 -196888,CC1CCCC(NC(=O)CNC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)C1C,0,0.2634989,11623 -196895,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.19332865,16496 -196912,CCCCOc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.08537809,23190 -196915,O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.14357018,20247 -196916,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.15325159,19550 -196917,Cc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.270932,11161 -196930,CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O,0,0.20604733,15499 -196931,CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.11176287,22126 -196943,COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)c1,0,0.52504045,2772 -196957,O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.27371952,10986 -196982,COc1ccc(OC)c(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.32899767,8257 -196988,CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17031045,18277 -196996,O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1F,0,0.15192188,19645 -196998,CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(N)=O)C1,0,0.4045797,5554 -197052,Cc1ccc(CN2CCC(CNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.39238518,5915 -197060,Cc1ccccc1CN1CCC(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.3824048,6231 -197068,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1Cl,0,0.17266868,18089 -197073,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1,0,0.19553337,16343 -197076,COc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.14627087,20046 -197090,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.42967796,4849 -197092,Cc1cc(C)cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.30713296,9231 -197099,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)c1,0,0.3137509,8927 -197102,O=C(CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)NCCc1ccccc1,0,0.10153249,22598 -197110,CC(C)N(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1,0,0.22697034,13996 -197144,COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1,0,0.31881768,8685 -197149,CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CCCC3)c(=O)c2cc1OCC,0,0.22761904,13947 -197169,CC(C)c1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.119077444,21750 -197170,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1,0,0.15765446,19237 -197234,O=C1CCCc2nc(N3CCN(C(=O)c4ccco4)CC3)ncc21,0,0.19591777,16311 -197265,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.09281757,22946 -197270,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCC3)ccc12,0,0.098026976,22761 -197276,COc1ccc(OC)c(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.2638499,11597 -197282,CCc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1,0,0.26604265,11453 -197288,O=C(NN1CC(C(=O)OCc2ccc(Cl)cc2Cl)CC1=O)c1ccccc1,0,0.1880073,16901 -197299,COc1ccc(-c2nc(SCC(=O)NC3CCCCC3)n[nH]2)cc1,1,0.19843149,16112 -197302,COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.2407112,13051 -197328,Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)C2CCCCC2C(=O)O)ccc1N1CCOCC1,0,0.35267845,7265 -197333,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.18865848,16854 -197347,CCN(C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)c1ccccc1,0,0.19842823,16113 -197349,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.19850677,16107 -197359,CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.5960624,1762 -197372,CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.29552543,9798 -197389,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,0,0.3396559,7818 -197395,O=C(NNC(=S)NCc1ccccc1)c1cccnc1,0,0.27922967,10676 -197396,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CC3)cc2)cc1,0,0.34646556,7531 -197408,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1,0,0.22428471,14203 -197422,O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCCC1,0,0.21501736,14816 -197443,COc1ccccc1-c1noc(CCC(=O)NC2CCCC2)n1,0,0.183323,17260 -197452,OC1CCCC1,0,0.3343915,8024 -197457,O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.24898268,12533 -197478,C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5261358,2756 -197481,Cc1cccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)c1,0,0.38744742,6067 -197490,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.29286966,9938 -197494,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.4202178,5125 -197503,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.28127688,10549 -197508,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.33376947,8046 -197594,COc1ccc(C(=O)NC(C)c2csc(C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.15221243,19614 -197601,Cc1cccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)n1,0,0.23025323,13767 -197605,CC(Cc1ccccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.25857118,11927 -197615,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)s1,0,0.12158136,21602 -197623,COCc1ccc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)o1,0,0.1850931,17132 -197628,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccncc1,0,0.252812,12286 -197629,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCC1,0,0.11293121,22069 -197631,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCc1ccccc1,0,0.19318491,16504 -197639,COc1cccc2cc(C(=O)NCCc3ccccc3)oc12,0,0.36314777,6908 -197655,COc1ccccc1CN1CC(C(=O)N2CCC(OC)CC2)CCC1=O,0,0.083405696,23256 -197677,Cc1ccc(C(=O)NC2CCCC2)s1,0,0.2558721,12099 -197681,CCOC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1,0,0.29316947,9924 -197695,COCC1CCN(C(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)C1,0,0.24919815,12516 -197705,CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.12676203,21330 -197708,O=C(COc1ccccc1Br)NC1CC1,0,0.18452927,17169 -197713,Cc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl,0,0.22522563,14134 -197718,O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCN1CCCCC1=O,0,0.0846294,23217 -197725,O=C(NCC1COCCO1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.31657797,8807 -197728,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n(C)n1,0,0.16510095,18697 -197729,O=S(=O)(NCC1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12,0,0.44955045,4345 -197733,COc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4ccon4)cc3o2)cc1,0,0.37325698,6534 -197745,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1,0,0.20762089,15364 -197769,CSc1ccccc1OCc1cc(C(=O)N2CCN(C3CCCC3)C(=O)C2)no1,0,0.17743415,17713 -197773,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnc(N(C)C)s4)C3)cc2)c1,0,0.637162,1319 -197779,COc1ccccc1CCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.14017415,20465 -197796,CCc1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)o1,0,0.24741834,12632 -197812,COc1cccc(NC(=O)CCC2CCN(C(=O)c3cccc(NC(C)=O)c3)CC2)c1,0,0.16776718,18482 -197823,CCOC(=O)C1CCN(C(=O)c2cc(COc3ccc(OC)c4ccccc34)on2)CC1,0,0.31606564,8835 -197838,Cc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1C,0,0.26718488,11370 -197864,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.10074093,22636 -197889,Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.54406786,2464 -197897,COc1ccccc1N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1,0,0.5632752,2189 -197924,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.14871447,19862 -197939,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(CC(C)C)[C@H]2C1=O,0,0.27486008,10918 -197944,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.22799924,13916 -197947,COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12,0,0.24272008,12929 -197973,CCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O,0,0.1629561,18865 -198006,COc1cccc(CC(=O)N2CCC(CCC(=O)Nc3cccc(OC)c3)CC2)c1,0,0.16212349,18929 -198008,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCN(C4CCCC4)CC3)o2)c1,0,0.08776475,23116 -198028,Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1C,0,0.37368625,6517 -198038,COc1cccc(OCc2cc(C(=O)N3CCN(C)C(c4ccccc4)C3)no2)c1,0,0.1418987,20359 -198065,O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.08375907,23245 -198074,CCCCc1nc2cc(C(=O)N(C)C3CCOCC3)ccc2o1,0,0.2706713,11176 -198089,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc(C)o4)CC3)cc2)n1,0,0.219437,14523 -198097,CN(CC1CCCN(CCc2ccccc2F)C1)C(=O)c1ccoc1,0,0.12890449,21204 -198100,O=C(NCc1cccc2[nH]ccc12)C1CCC(=O)N(CCc2ccccc2)C1,0,0.14364983,20239 -198111,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)nn1C,0,0.17058946,18247 -198114,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1,0,0.19658239,16257 -198124,COc1ccc(C(=O)NCCn2nc(C)cc2C)cc1OC1CCN(C(C)=O)CC1,0,0.17540811,17878 -198131,CCOC(=O)C1CCN(Cc2c(C(=O)N3CCOCC3)nc3c(C)cccn23)CC1,0,0.16459337,18739 -198162,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccoc2C)cc1,0,0.39372867,5877 -198173,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1OC,0,0.10693047,22357 -198181,O=C(COc1ccc(F)cc1F)Nc1cccnc1,0,0.15645045,19330 -198215,Cc1nc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)sc1C,0,0.1032794,22507 -198222,COc1ccc(N2CCN(C3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1,0,0.12143377,21606 -198244,Cc1ccc2oc(C(=O)NCc3ncc(C)[nH]3)c(C)c2c1,1,0.45225942,4279 -198279,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)C1CC1,0,0.13229102,20992 -198308,CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.08301681,23270 -198338,Cc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1C,0,0.17969829,17546 -198341,CCc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n(C)n1,1,0.12817721,21248 -198343,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)c1OC,0,0.15343249,19540 -198356,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(C/C=C/c2ccccc2)CC1,0,0.39353222,5887 -198371,CN(Cc1nc2ccccc2[nH]1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.12880798,21212 -198376,CN(C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)C1CCCCC1,0,0.16292445,18869 -198385,COc1cc(C)ccc1OCc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C2CC2)no1,0,0.34073946,7764 -198397,COc1cccc(CN2CC(C(=O)N(C)Cc3[nH]c4ccccc4c3C)CCC2=O)c1,0,0.17657131,17785 -198399,O=C1CCC(C(=O)N2CCc3ccccc3C2)CN1CCCN1CCOCC1,0,0.10941345,22242 -198439,COc1ccccc1CN1CC(C(=O)NCCc2ncccc2C)CCC1=O,0,0.07814881,23387 -198466,COc1ccc2cc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)n(C)c2c1,0,0.22396234,14220 -198472,COc1ccc(C(=O)N(C)C(C)c2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.19041456,16712 -198476,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCOc2ccc(C)cc21,0,0.44619238,4437 -198477,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(C)cc21,0,0.5750262,2031 -198486,COc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1OC,0,0.33030787,8207 -198504,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccc(F)c1,0,0.2618594,11714 -198530,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)n1C,0,0.26616883,11444 -198535,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1C,0,0.29726565,9715 -198558,Cc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.09220681,22963 -198563,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)CC1,1,0.0986212,22730 -198582,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)c1,0,0.29651338,9754 -198591,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1F,0,0.23707992,13308 -198597,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1cc(C)ccc1C,0,0.45266008,4266 -198602,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1F,0,0.2996107,9587 -198604,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccccc1C,0,0.37341654,6529 -198622,Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,1,0.665165,1044 -198652,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCc3ccccc32)c(C)n1C,0,0.28116128,10558 -198658,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)N2CCCCC2)c(C)n1C,0,0.17859435,17630 -198661,COCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.14483778,20146 -198663,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1,0,0.3582501,7077 -198686,N#Cc1cccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1,0,0.17936628,17576 -198697,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.5269653,2737 -198704,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C(=O)N1CCCCC1,0,0.19394976,16448 -198715,COc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1,0,0.220556,14448 -198730,Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)co1,0,0.3881797,6046 -198731,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)CC2C)c1,0,0.38770166,6064 -198756,COc1ccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.5029958,3183 -198764,COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl,0,0.34611395,7550 -198775,COc1ccc(CCNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1OC,0,0.27191937,11101 -198777,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2C)c1C(=O)N1CCCC1,0,0.24353234,12881 -198779,COC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.35482433,7193 -198791,Cc1[nH]c(C)c(S(=O)(=O)N2CCc3ccccc32)c1C(=O)N1CCCCC1,0,0.4046124,5551 -198794,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)N1CCCC1,0,0.3429004,7668 -198799,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)ccc21,0,0.1885636,16860 -198811,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C3(C)CCS(=O)(=O)C3)c2)CC1,0,0.12479902,21442 -198826,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3cc(C)ccc3C)cc21,0,0.1538151,19521 -198835,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1ccc(C)cc1,0,0.72385836,640 -198881,Cc1[nH]c(C)c(S(=O)(=O)N(C)Cc2ccccc2)c1C(=O)N1CCCCC1,0,0.27932748,10667 -198883,CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2873626,10214 -198885,Cc1csc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)n1,0,0.2092711,15238 -198903,COc1ccc(OC)c(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c1,0,0.5179946,2908 -198913,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.19566952,16332 -198939,CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1,1,0.5417449,2498 -198977,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.2767529,10805 -198980,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1F,0,0.15567596,19387 -198988,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1cccc(Cl)c1,0,0.15270762,19587 -199000,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccccn1,0,0.457462,4134 -199022,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.32475594,8435 -199031,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc21,0,0.24819806,12580 -199034,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.23600917,13368 -199040,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCCCC1,0,0.1063975,22380 -199055,CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.19981965,15999 -199062,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)on1,0,0.50128424,3219 -199063,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cc(C)on1,0,0.41681066,5226 -199066,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccc(F)cc1F,0,0.14133067,20393 -199067,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccc(OC(C)C)cc1,0,0.14780831,19925 -199068,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1cccc(C)c1,0,0.1778534,17679 -199070,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2F)CC1,0,0.17707384,17747 -199074,CCOc1nc2cnccc2n(CC(=O)Nc2c(F)c(F)cc(F)c2F)c1=O,0,0.33450857,8014 -199078,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cccc(F)c1,0,0.18161377,17401 -199080,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC(C)C)cc2)CC1,0,0.25546026,12120 -199084,O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1ccccc1,0,0.09138203,23007 -199089,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.3380014,7875 -199096,Cc1nn(CC(=O)Nc2ccc(Cl)cc2)c(=O)c2cc(-c3ccccc3)nn12,1,0.3168558,8793 -199105,CC(=O)Nc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.24419704,12848 -199118,Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.28090733,10577 -199124,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CC(=O)N(c4ccccc4)C3)CC2)cc1,0,0.1854064,17110 -199128,CCC1CCCCN1CCCNC(=O)Cn1nc(C)n2nc(-c3ccccc3)cc2c1=O,0,0.28371838,10413 -199133,Cc1nn(CC(=O)NCCN2CCCCC2C)c(=O)c2cc(-c3ccccc3)nn12,0,0.332488,8104 -199167,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.17661826,17780 -199169,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCC(C)CC3)c2)c1,0,0.11855909,21778 -199176,CCCNc1c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(=O)oc2ccccc12,0,0.36579114,6824 -199192,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(Cl)c1,0,0.19005395,16741 -199199,CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.2269061,14003 -199216,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCC3C)ccc21,0,0.34890163,7420 -199225,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(OC)cc3)nc2s1,0,0.08187454,23296 -199235,Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.23792604,13245 -199240,Cc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1,0,0.19764878,16166 -199246,Cc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.2681755,11311 -199249,COc1ccc(CNC(=O)CC2C(=O)NCCN2C2Cc3ccccc3C2)cc1,0,0.27522087,10890 -199250,NC(=O)C1CCCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1,0,0.13308075,20940 -199282,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1,0,0.13023597,21125 -199287,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.9404926,32 -199298,O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.08336599,23260 -199322,CC(C)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.25792813,11969 -199365,CC(C)c1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1,0,0.4665288,3907 -199371,COc1ccccc1CN1CC(C(=O)N2CCOCC2)CCC1=O,0,0.06493894,23638 -199385,Cc1cc(C)n2nc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)cc2n1,0,0.28155404,10529 -199391,CSc1ccccc1OCc1cc(C(=O)NC(C)CCn2cccn2)no1,0,0.34961495,7393 -199397,Cc1cccc(CNC(=O)CC2C(=O)NCCN2C2CCCC2)c1,0,0.13207848,21010 -199413,Cc1nc2ccc(C(=O)N(C)CC3CCCN(CCc4ccc(Cl)cc4)C3)cc2[nH]1,0,0.49242896,3399 -199432,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1,0,0.39811423,5753 -199434,CN(C)c1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.13511613,20807 -199439,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCSCC3)cc2)CC1,0,0.1581064,19205 -199460,O=C(NC1CCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.07722776,23412 -199461,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)Cc3nccs3)cc2)CC1,0,0.117231555,21857 -199472,CC(C)NC(=O)CN1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.19105625,16666 -199476,CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3cnccn3)no2)c1,0,0.30781326,9201 -199480,COCc1cc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1,0,0.067288265,23606 -199483,Cc1ccccc1CCNC(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.09377468,22919 -199494,CCOC(=O)C1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1,0,0.15220514,19615 -199497,COc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)c(Cl)c1,0,0.1676634,18489 -199511,CSc1ccccc1C(=O)C1CCCN(C(=O)c2cncs2)C1,0,0.2521455,12320 -199517,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.11120776,22165 -199519,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.1131221,22060 -199563,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCCc3ccccc3)cc2s1,0,0.1813341,17418 -199566,CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1,0,0.47119442,3798 -199569,CC1CCCCC1NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.18968756,16767 -199584,COc1cccc(CNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)c1,0,0.15592943,19372 -199589,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1,0,0.10295097,22526 -199596,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CC2C[C@@H]3CC1C[C@H](C2)C3,0,0.28240138,10479 -199607,COc1cccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1OC,0,0.1773912,17717 -199610,CCc1nc2ccc(C(=O)NCCc3ccc(OC)cc3)cc2nc1CC,0,0.493869,3367 -199616,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(OC)c3OC)c(C)o2)cc1,0,0.20034617,15953 -199624,COc1ccc(CCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1OC,0,0.4500982,4328 -199632,Cc1ccc(C)c(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)c1,0,0.19446592,16414 -199672,COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)N(C)CCS2,0,0.26124805,11761 -199675,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(F)c3)c(C)o2)cc1,0,0.1826399,17313 -199683,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCOCC3)c(=O)c21,0,0.18936513,16792 -199690,COC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.11925749,21740 -199691,O=C(NCCCN1CCCC(O)C1)c1cc(COc2ccc(F)cc2F)on1,0,0.33985633,7806 -199702,CN(CC1CCCCO1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.33647317,7945 -199703,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3cc(F)ccc3C)c2C)cc1,0,0.27002767,11214 -199706,CCOc1ccccc1-c1nc(CN2CCN(C(=O)c3ccco3)CC2)c(C)o1,0,0.24952644,12499 -199719,COc1cccc(CNC(=O)CCCn2ncn3c(cc4occc43)c2=O)c1,0,0.23960343,13144 -199741,CCCOC1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1,0,0.106643364,22370 -199748,Cc1csc(CNC(=O)C2CCC(=O)N(CCCc3ccccc3)C2)n1,0,0.076389365,23435 -199752,CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1,0,0.26682633,11399 -199755,CSc1ccc(C(=O)C2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1,0,0.13753259,20639 -199764,COc1ccc(C(=O)NC(C)c2cnn(-c3ccccn3)c2C)o1,0,0.19801278,16140 -199769,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)no1,0,0.28239375,10480 -199784,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.20531304,15551 -199788,COc1cc(OC)cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1,0,0.4980757,3286 -199789,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)s1,0,0.32476902,8434 -199807,CSc1ccccc1OCc1cc(C(=O)NC(C)Cc2cccc(C)n2)no1,0,0.63888687,1301 -199810,O=C(NCC1(O)CCCCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.062423106,23659 -199817,Cc1cnc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)cn1,0,0.1698392,18316 -199830,CN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.35557598,7163 -199837,COc1cc(NC(=O)NNC(=O)c2cc3occc3n2C)cc(OC)c1OC,0,0.47536847,3722 -199847,CCc1nccn1CCC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.1310643,21076 -199862,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.14352405,20249 -199867,COc1ccc2c(c1)cc1c(=O)n(CC(=O)NC(C)CCc3ccccc3)nc(C)n12,0,0.17900047,17588 -199879,O=C(C1CCC(=O)N(C2CC2)C1)N1CCN(c2cccc(Cl)c2)CC1,0,0.08702717,23146 -199881,COc1cc(C)ccc1OCc1cc(C(=O)N2CCN(C3CCCCC3)CC2)no1,0,0.17127748,18195 -199895,CCOc1ccc(CNC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)cc1,0,0.2076063,15365 -199905,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1,0,0.23984306,13129 -199910,COCC1CCN(C(=O)c2cc(COc3cccc4cnccc34)on2)CC1,0,0.26843897,11292 -199911,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2F)CC1,0,0.122096956,21570 -199924,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.35354328,7230 -199933,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc(OC)c1OC,0,0.3257496,8395 -199939,CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1,0,0.25965765,11857 -199962,O=S(=O)(NCC(c1ccccc1)N1CCC(O)CC1)c1ccc(Cl)cc1,0,0.28472298,10356 -199978,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccccc2C(C)=O)C1,0,0.24228975,12962 -200006,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CSc2ccccn2)cc1C,0,0.29210263,9984 -200016,CCOc1ccccc1CNC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.1482489,19890 -200030,CCC(C(=O)NCCCN1CCN(CC)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.18972768,16766 -200034,CC1CCCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1,0,0.11634022,21909 -200055,COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)CCCC3CCCC3)cc2)CC1,0,0.104256935,22467 -200077,O=C(CCCn1ncn2c(cc3occc32)c1=O)NCc1cccc(Cl)c1,0,0.2565345,12049 -200098,CSc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1,0,0.5022371,3203 -200104,Cc1cnc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)[nH]1,0,0.18438858,17179 -200108,COc1cc(CN2CCNC(=O)C2CC(=O)NCCCN2CCOCC2)cc(OC)c1,0,0.10540963,22420 -200119,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCC1CCCO1,0,0.15664405,19315 -200128,CCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.1303284,21120 -200129,CCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cc(OC)ccc1OC,0,0.5257136,2765 -200151,Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1,0,0.401724,5648 -200155,CCc1ccccc1NC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.28270975,10469 -200156,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CC(C)CC(C)C4)C3)sc2n1,0,0.21929406,14532 -200193,CCOc1ccccc1N(CC)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.27008396,11209 -200198,CCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.16622262,18608 -200202,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CCCCC1,0,0.13709375,20665 -200205,CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3occc3n12,0,0.10219826,22565 -200223,Cc1ccc2c(cnn2C(=O)CCC(=O)NC2CCCCC2)c1,0,0.16755207,18497 -200253,Cc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccccc21,0,0.15702647,19286 -200256,Cc1cccc(N2CCN(C(=O)Cn3nc(C)n4cccc4c3=O)CC2C)c1,0,0.21770208,14636 -200258,Cc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2c1sc1ccccc12,0,0.19147842,16628 -200280,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC(C)C3)cc21,0,0.13771227,20632 -200296,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C2CCC2)C1,0,0.20779161,15349 -200300,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.31414056,8909 -200303,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1,0,0.20398669,15651 -200348,Cc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)o1,0,0.25621146,12077 -200355,COc1cccc(CNC(=O)Cn2ncn3cccc3c2=O)c1OC,0,0.183288,17263 -200356,COc1ccc(CN2CCN(C(=O)Cn3nc(C)n4cccc4c3=O)CC2)c(OC)c1OC,0,0.23697136,13318 -200360,Cc1nn(CC(=O)N(C)Cc2ccccc2)c(=O)c2cccn12,0,0.18742347,16945 -200376,CC(Cc1cccs1)NC(=O)CCCn1nnnc1CN1CCOCC1,0,0.18516168,17128 -200378,CCOC(=O)N1CCC(NC(=O)c2cc(COc3c(C)cccc3C)on2)CC1,0,0.2787022,10702 -200400,COc1ccc(OCC(=O)Nc2c(C(=O)N3CCC(N4CCCCC4)CC3)oc3ccccc23)cc1,0,0.2880791,10185 -200406,COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1Cl,0,0.5373811,2557 -200408,CCOc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1OC,0,0.2528158,12284 -200409,Cc1nn(CC(=O)Nc2c(F)cc(F)cc2Br)c(=O)c2cccn12,0,0.20264359,15763 -200441,C=CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)n1,0,0.3263536,8359 -200444,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)Cc3ccccn3)no2)cc1,0,0.29484224,9837 -200454,Cc1ccc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)s1,0,0.21837385,14587 -200462,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)c(C)n(C)c1C,0,0.34285995,7672 -200465,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c1C,0,0.40048483,5681 -200466,O=c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)o2)n[nH]1,0,0.25420904,12193 -200475,CCOC(=O)c1c(S(=O)(=O)NCc2ccc(C)o2)c(C)n(C)c1C,0,0.29589427,9783 -200477,Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.40073347,5674 -200487,CC1CCCCC1NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.14249463,20317 -200520,CCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccc(OC)cc1,0,0.22355776,14251 -200546,COc1ccc(OCC(=O)Nc2c(C(=O)N3CCN(C)CC3)oc3ccccc23)cc1,0,0.21693464,14685 -200548,Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)ccc1Br,0,0.4591511,4101 -200554,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(C)c1,0,0.30938655,9132 -200557,COc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1,0,0.14137492,20391 -200560,CCN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccc(Cl)cc32)CC1,0,0.08608933,23167 -200593,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.3873187,6072 -200613,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)o1,0,0.4634705,3990 -200618,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1cccc(C)c1,0,0.468337,3863 -200619,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)Cc1ccco1,0,0.30273536,9444 -200635,Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)n2)c1,0,0.20281687,15742 -200637,Cc1ccc(C)c(NC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.30834332,9175 -200642,O=C(NCc1ccc(Cl)cc1)C1CCCN(c2cnccn2)C1,0,0.211387,15071 -200645,Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)CC2)c1,0,0.22450289,14186 -200647,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.28905502,10135 -200649,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.1477469,19930 -200662,CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.16019988,19062 -200672,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.11340083,22051 -200679,CC1CC(C)CN(C(=O)CSc2nnc(N)s2)C1,0,0.047152825,23768 -200682,CN(C(=O)CSc1nnc(N)s1)C1CCCCC1,0,0.09810896,22758 -200684,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11824337,21793 -200694,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1F,0,0.19004095,16742 -200708,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.26189142,11712 -200717,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.24819401,12581 -200722,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.24794333,12602 -200730,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(Cl)cc1,0,0.43587056,4698 -200740,Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.1641754,18766 -200747,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCc1ccccc1,0,0.18455759,17165 -200760,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccs4)ccc3n2C)CC1,0,0.30512425,9314 -200761,Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.2820837,10505 -200766,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,0,0.2519495,12339 -200780,O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1ccc(F)cc1,0,0.2611246,11771 -200781,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CCCCC3C)cc21,0,0.2372244,13299 -200789,CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc(F)cc3)c(C)cc21,0,0.18944237,16790 -200806,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1,0,0.24851993,12559 -200820,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.2072396,15399 -200844,Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.10422601,22470 -200850,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)c1,1,0.48004732,3626 -200851,O=C(NCCc1ccc(Cl)cc1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.4519139,4286 -200859,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.09708523,22795 -200863,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccccc1Br,0,0.20085485,15909 -200871,Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1,0,0.14407705,20202 -200883,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)C1CCCCC1)OCC(=O)N2,0,0.22488002,14162 -200886,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.13047653,21108 -200887,CC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1,0,0.28862247,10155 -200890,Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.25310126,12259 -200895,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC(C)c1ccccc1)OCC(=O)N2,0,0.19875188,16087 -200909,COc1ccc(C(CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCC2)cc1,0,0.48518354,3529 -200912,COC(=O)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1,0,0.15352209,19533 -200946,Cc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.13548915,20782 -200949,CC1CN(C(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC(C)O1,0,0.06146257,23665 -200951,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(Br)c3)cc2NC1=O,0,0.19534224,16361 -200960,COc1cccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1,0,0.14832708,19884 -200964,CCN1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)CC1,0,0.28697723,10237 -200984,COc1ccc(S(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,0,0.18759786,16935 -201010,Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.0710893,23545 -201018,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.07564577,23444 -201023,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.14071548,20428 -201024,COc1ccccc1CCNC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.19234814,16562 -201026,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(C)CC2)cc1,0,0.4325864,4785 -201039,COc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C)CC5)CC4)nnc(C)c3c2C)cc1,0,0.12458066,21449 -201043,Cc1cccc(CCNC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c1,0,0.33259505,8097 -201066,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ncccc4C)CC3)cc21,0,0.16940403,18353 -201072,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ncccc4C)CC3)cc2CC1C,0,0.18231602,17345 -201114,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.36069912,6982 -201143,CC(=O)c1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.10676233,22364 -201151,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.14844182,19876 -201166,CCOc1ccccc1CNC(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.18621436,17038 -201193,CCCCN(CCCC)CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.22941831,13819 -201204,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1,0,0.24342082,12889 -201211,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)cc1,0,0.22542949,14115 -201231,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2F)no1,0,0.15065823,19725 -201241,O=C(CCn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1,0,0.21190691,15034 -201252,COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1,0,0.340225,7790 -201253,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.22015257,14482 -201258,Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1,0,0.26975358,11225 -201259,CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O)c1ccccc1,0,0.23104686,13717 -201270,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)CC(C)C1,0,0.44159782,4557 -201276,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.3003276,9554 -201281,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.19322842,16500 -201283,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)cc2CC1C,0,0.17114285,18207 -201306,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccccc4Cl)o3)CC2)c1,1,0.64997345,1180 -201311,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.29817235,9677 -201323,O=C(Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1)C1=CSCCO1,0,0.17824118,17647 -201325,CCN(CC)C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.15277746,19577 -201349,CCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12,0,0.156028,19364 -201355,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)c1,0,0.26402512,11586 -201363,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(F)c1)CCO2,0,0.12591296,21371 -201368,COc1ccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)cc1,0,0.19944799,16029 -201371,O=C(CCC(=O)N1CCOc2ccccc21)NCCN1CCOCC1,0,0.09522205,22868 -201387,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.31203786,9005 -201391,CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.18575293,17081 -201441,CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(F)c3)CC2)c2ccccc2O1,0,0.12185214,21587 -201468,O=C(NC1CC1)c1ccc(CS(=O)c2ccc(Br)cc2)o1,0,0.23164324,13667 -201474,O=C(Nc1ccc(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1)C1=CSCCO1,0,0.19733907,16188 -201475,CC1CCN(S(=O)(=O)c2nnc(NC(=O)COc3ccccc3F)s2)CC1,0,0.12765887,21273 -201483,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1,0,0.27683043,10801 -201510,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCCC3)cc2NC1=O,0,0.22966243,13803 -201525,CC1CN(C(=O)CCC(=O)NCc2cccnc2)c2ccccc2O1,0,0.11016082,22206 -201542,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.2991083,9615 -201554,CN(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1,0,0.4414871,4562 -201608,O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.20174444,15829 -201626,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc2CC1C,0,0.16422732,18762 -201627,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.26082674,11789 -201643,COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c(OC)c1,0,0.26002842,11831 -201644,CC1CC(C)CN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1,0,0.08266745,23281 -201650,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1,0,0.21023263,15162 -201661,Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.3213433,8578 -201689,COc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.21729556,14660 -201693,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3)cc2NC1=O,0,0.20433088,15627 -201698,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN(C)Cc1ccccc1)CCO2,0,0.122815095,21542 -201718,O=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(F)ccc1F,0,0.16420744,18764 -201719,CCN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.07561769,23445 -201728,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCc2ccccc21,0,0.33389795,8042 -201729,CCOC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cn1C,0,0.0780877,23388 -201736,CCc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.29332644,9912 -201737,COC(=O)c1cc(S(=O)(=O)Nc2cccc(OC)c2)cn1C,0,0.14460826,20169 -201754,CCOC(=O)c1cc(S(=O)(=O)N2CC(C)CC(C)C2)cn1C,0,0.087654516,23123 -201757,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.1993526,16035 -201762,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.3028394,9440 -201768,Cc1cc2c(cc1S(=O)(=O)NC1CCCCC1C)OCC(=O)N2,0,0.33268908,8090 -201777,COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4ccccc43)CC2)cc1,0,0.3349612,8002 -201789,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.2157565,14771 -201805,CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2NC(=O)C2=C(C)OCCS2)C1,0,0.2822885,10486 -201817,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.19498585,16386 -201824,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Br,0,0.20677802,15437 -201845,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)nc1,0,0.32708192,8340 -201855,COc1ccc(CCNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1OC,0,0.16086553,19019 -201858,CCCc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1,0,0.2307946,13733 -201861,Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1,0,0.2291512,13832 -201902,COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C,0,0.080993816,23319 -201911,Cc1cc2c(cc1S(=O)(=O)NCc1ccc(N(C)C)cc1)OCC(=O)N2,0,0.2674548,11355 -201932,Cc1nc2sccn2c(=O)c1S(=O)(=O)NC(C)c1ccccc1,0,0.31512624,8868 -201936,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.29641426,9759 -201945,COc1cccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.2234753,14257 -201969,COc1ccc(CCNC(=O)CCC(=O)n2ncc3ccc(Cl)cc32)cc1OC,0,0.15777406,19227 -201996,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.17679904,17769 -202011,COc1cccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)c1,0,0.101845115,22579 -202018,CC(=O)c1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccco2)c1,0,0.28674886,10246 -202031,CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.24649844,12700 -202032,CCOc1ccc(NC(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.3244036,8443 -202045,C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1C(C)NC(=O)c1ccccc1F,0,0.12040726,21673 -202051,Cc1ccccc1OC(C)C(=O)NCCC1=CCCCC1,0,0.10371388,22489 -202062,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1F,0,0.3469091,7507 -202070,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)CC1,0,0.25122902,12401 -202071,COc1ccccc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)CC1,0,0.40187174,5639 -202076,COc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1,0,0.15048748,19736 -202082,CCc1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1,0,0.17065454,18243 -202094,COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3ccc(C)s3)c2C)cc1,0,0.37080634,6630 -202109,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.39395612,5874 -202123,Cc1ccccc1CCN1CCCC(CN(C)C(=O)C(=O)c2ccco2)C1,0,0.25318435,12255 -202124,CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c1,0,0.25185907,12350 -202144,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1c1ccccc1,0,0.5066126,3116 -202149,O=C(c1cn(CC2CCCCC2)nn1)N1CCN(c2ccc(F)cc2)CC1,0,0.11187935,22118 -202153,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1O,0,0.3173761,8759 -202164,CCCc1ccc2oc(C(=O)N3CCC(N4CCCC(O)C4)CC3)c(C)c2c1,0,0.3994112,5712 -202167,Cc1noc(C)c1CCC(=O)NC1CCCN(Cc2ccc(CC(C)C)cc2)C1,0,0.11666329,21886 -202174,O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.21800493,14614 -202175,NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.17357649,18027 -202191,COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1OC,0,0.17635229,17806 -202198,O=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.47570857,3711 -202202,CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.28852665,10159 -202211,Cc1cc(C(=O)Nc2cccc3ccccc23)co1,0,0.4623718,4017 -202213,Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(F)cc3)c2c1,0,0.42606968,4946 -202216,CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)CC1,0,0.66379404,1058 -202244,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1,0,0.14431223,20186 -202249,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CC(C)OC(C)C2)cc1,0,0.24002588,13111 -202274,O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)Nc1cccc(C(F)(F)F)c1,0,0.16356483,18809 -202275,O=C(Nc1cc(F)ccc1F)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.36553854,6834 -202277,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1C,0,0.22107473,14421 -202285,O=C(c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1)c1cccc(F)c1,0,0.3280875,8294 -202300,CN(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1,0,0.17336139,18046 -202302,COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.21460372,14843 -202331,CCN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,0,0.2249104,14157 -202344,O=C(NCc1cccc(Cl)c1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.40954968,5427 -202353,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.15073566,19719 -202358,O=C(NCc1ccccc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.25244817,12305 -202369,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c1,0,0.21100548,15109 -202374,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,0,0.19932376,16038 -202384,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3cccs3)cc2)n1,0,0.06048342,23677 -202440,CC(=O)c1ccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.29965127,9583 -202459,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccn1,0,0.58983004,1842 -202468,CC1Cc2cc(S(=O)(=O)CCC(=O)NCc3ccco3)ccc2N1C(=O)C1CC1,0,0.2940586,9879 -202484,O=C1CCCCN1CCC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.10229411,22560 -202500,CC(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.19733717,16189 -202522,NC(=O)C1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.06101515,23672 -202526,Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1)C(=O)c1cccnc1O2,0,0.28728363,10215 -202539,COc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.36764985,6758 -202554,Cc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1C,0,0.4079813,5469 -202574,CC1CCN(c2ccc3nnc(CCC(=O)NCC(C)c4ccccc4)n3n2)CC1,0,0.15321152,19554 -202582,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.21687073,14694 -202591,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCc1ccccc1,0,0.2562176,12075 -202596,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1C,0,0.27317098,11016 -202602,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc(OC)c1,0,0.2481125,12586 -202635,CC1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.19436485,16422 -202636,CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3CC)c(=O)c21,0,0.069729105,23567 -202642,CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1,0,0.2136472,14912 -202662,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccc5OC)n4n3)CC2)c1,0,0.17053437,18254 -202672,CCC1Sc2ccc(S(=O)(=O)Nc3ccc(OC)c(OC)c3)cc2NC1=O,0,0.23126909,13695 -202679,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.14035451,20454 -202686,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)n(C)n1,0,0.31052455,9071 -202699,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C(C)CCCC1C,0,0.32665956,8351 -202704,CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.25400642,12203 -202718,Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCC(C)CC5)nn34)CC2)c1,0,0.1997408,16009 -202730,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccc(C(C)=O)cc4)C3)n2)cc1,0,0.2847763,10352 -202744,Cc1cccc(N(C)C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.15094492,19706 -202752,CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)nc(N)n3)C2)cc1,0,0.26305604,11648 -202761,O=C(c1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.11480286,21978 -202782,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.339184,7843 -202784,CCc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.54936075,2400 -202790,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,0,0.25195888,12337 -202800,CC(C)n1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cn1,0,0.26436967,11560 -202802,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccon4)CC3)c2)c1,0,0.19052963,16703 -202811,COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1ccco1,0,0.23062637,13740 -202817,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2F)S1)C1CCCCC1,0,0.17181775,18150 -202826,CCCCc1nnc(SCC(=O)Nc2nccs2)n1C,0,0.17892103,17595 -202832,CCOc1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.23556407,13401 -202849,CCOc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,0,0.30795896,9193 -202850,COc1cc(NC(=O)c2cccs2)ccc1NC(=O)Cc1ccccc1,0,0.27543807,10875 -202853,Cc1ccc(/C(N)=N/OC(=O)c2ccc3ccccc3c2)cc1,0,0.44188082,4553 -202881,O=C(Nc1ccccc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.4927425,3394 -202890,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.24547651,12762 -202902,COc1ccc(CCCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.11357861,22045 -202915,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCCc3ccccc32)O1,0,0.17773049,17689 -202927,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.16796987,18469 -202929,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.19292006,16525 -202950,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,0,0.21796441,14617 -202956,O=C(NCC1CCCO1)c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1,0,0.38065013,6287 -202959,O=C(Nc1ccon1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.12450874,21453 -202982,CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.19623528,16283 -202983,Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1C,0,0.121065594,21626 -203008,Cc1cc(NC(=O)c2ccccc2F)cc(C)c1OCC(=O)N1CCOCC1,0,0.06707811,23607 -203014,C=CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.19971497,16013 -203021,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1,0,0.2792867,10671 -203026,COc1ccc(N2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1,0,0.18853395,16862 -203047,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CCCC2)C1,0,0.14669712,20003 -203050,N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.20007133,15976 -203073,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.27204096,11095 -203074,C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.22772205,13940 -203076,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccs1,0,0.5528457,2355 -203077,O=C(CSc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.16722663,18534 -203102,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2Cl)CC1,0,0.28544757,10314 -203112,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NC1CCCC1,0,0.1594772,19114 -203121,O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.23559657,13397 -203123,CC1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.24265492,12939 -203145,COc1ccc(N2CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1,0,0.14051042,20440 -203146,O=C(c1ccco1)N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,0,0.1185582,21779 -203164,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccccc2F)CC1,0,0.14173315,20370 -203165,O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.22743192,13961 -203171,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)c1,0,0.13914275,20528 -203184,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1,0,0.13020635,21128 -203187,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1,0,0.12562229,21390 -203199,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.14227717,20337 -203226,O=C(O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.31350976,8944 -203228,COC(=S)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.45358709,4242 -203240,Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.26744792,11357 -203258,O=C1CN(C(=O)/C=C/c2cc(Br)ccc2F)CCN1,0,0.478972,3651 -203269,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1,0,0.15009546,19759 -203294,N#Cc1ccccc1COC(=O)c1ccc(Br)o1,0,0.120530024,21660 -203327,O=S(=O)(NC1CC1)c1ccc(Cl)cc1F,0,0.20334363,15699 -203357,CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.3203087,8622 -203369,CC(C)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.19953172,16024 -203379,COc1ccc(CNS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.30483496,9334 -203393,COCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.11902076,21755 -203397,O=C(O)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.30579543,9292 -203405,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cc1,0,0.3936933,5881 -203410,COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.3273929,8325 -203412,CC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,0,0.191845,16608 -203436,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccs1,0,0.20727897,15395 -203437,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.19970162,16015 -203440,Cc1cccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)c1,0,0.2614785,11750 -203449,Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.27546424,10873 -203454,O=C(CN(C(=O)c1csnn1)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.20286657,15736 -203466,O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1,0,0.4118532,5353 -203467,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1,0,0.2501583,12462 -203471,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)cc1,0,0.15559958,19394 -203475,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.035692573,23787 -203508,O=C(O)c1ccc(Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.19120732,16656 -203511,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S,0,0.3775145,6393 -203514,COc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1,0,0.5205728,2854 -203520,Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)on1,0,0.23758307,13273 -203551,NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.16937166,18357 -203553,O=C(NCCN1CCN(C(=O)c2ccccc2Cl)CC1)C(=O)NCc1ccccc1,0,0.2473276,12639 -203567,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(OC)n1,0,0.421158,5099 -203568,CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1,0,0.22654748,14034 -203587,Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)cc1,0,0.18738842,16948 -203591,O=C(NCCNC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.2595583,11861 -203595,Cc1ccccc1NC(=O)CSc1nc2scc(C)c2c(=O)[nH]1,0,0.16050954,19045 -203598,CCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1,0,0.17677072,17772 -203652,CC1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.074239105,23480 -203659,O=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.4230752,5031 -203680,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.1713083,18192 -203681,CCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1,0,0.33590224,7960 -203689,COc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.45646724,4158 -203696,CCOCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.34665024,7519 -203729,CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.20269448,15756 -203735,Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1C,0,0.3458583,7559 -203744,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2o1,0,0.37976176,6318 -203747,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.20446506,15616 -203773,CCOc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.18656245,17010 -203779,O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(N2CCOCC2)cc1,0,0.28958005,10107 -203788,COc1cc2c(cc1OC)CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1)CC2,0,0.2795675,10652 -203796,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.34583122,7562 -203799,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1561331,19354 -203800,CCOc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)cc1,0,0.17884047,17601 -203814,O=C(Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.25215933,12319 -203818,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCC1,0,0.2816047,10526 -203823,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,1,0.200267,15961 -203837,CC(C)(C)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.24305005,12911 -203845,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1,0,0.36640626,6805 -203846,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1,0,0.12489577,21437 -203853,O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCOCC1,0,0.07963304,23356 -203863,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5F)C4)nc32)cc1,0,0.22468238,14177 -203865,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.18887116,16829 -203873,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.2195687,14517 -203900,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.27369913,10988 -203912,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2C)c1,0,0.41311902,5313 -203921,Cc1ccc(NC(=O)CSc2nncc3ccccc23)cc1,0,0.329061,8253 -203930,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccco1,0,0.22946861,13816 -203936,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1,0,0.24337374,12893 -203947,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccc1Br,0,0.25720444,12006 -203954,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.37472892,6491 -203956,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.28953415,10111 -203972,CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1,0,0.2518887,12347 -203974,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1,0,0.4936746,3370 -203984,CC1Oc2ccccc2N(CC(=O)NCCCN2CCOCC2)C1=O,0,0.08086557,23327 -203986,CC1Oc2ccccc2N(CC(=O)NCCN2CCOCC2)C1=O,0,0.07751938,23405 -203989,Cc1ccnc(N2CCCC(C(=O)NC3CC3)C2)n1,0,0.21294974,14965 -203994,Cc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1,0,0.21701407,14681 -204002,Cc1c(Cl)cccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.29146215,10023 -204005,Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.47012386,3821 -204011,O=C(NC1CCCCC1)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1ccccn1,0,0.16729021,18527 -204013,Cn1c(=O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c(O)c2ccccc21,0,0.44853076,4372 -204016,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCCCC1,0,0.074655965,23474 -204018,COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.17707828,17746 -204047,Cc1sc2ncnc(SCC(=O)N3CCCCC3)c2c1C,0,0.19608907,16298 -204061,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.33524534,7996 -204069,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)Cc2ccccc2)cc1OC,0,0.26409957,11581 -204078,CC(=O)c1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1,0,0.46251893,4014 -204084,O=C(CN1CCCCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.114684224,21985 -204086,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.20974733,15193 -204122,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.28541487,10319 -204130,CC(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.12073233,21646 -204139,CCOc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.1715068,18173 -204145,CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1,0,0.33648083,7944 -204146,Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(Cl)c1,0,0.4312347,4819 -204170,COc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.16737173,18518 -204182,CCCCn1nnnc1SCC(=O)NC1CCCCC1,0,0.10011249,22666 -204184,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3)CC2)cc1Cl,0,0.16706032,18545 -204192,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(O)CC2)cc1,0,0.20270666,15755 -204194,CCCn1nnnc1SCC(=O)N1C(C)CCCC1C,0,0.22537316,14119 -204198,CCOc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.34254533,7688 -204213,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1,0,0.16050927,19046 -204234,CCOc1ccccc1NC(=O)C1CCCN(c2c(CC)c(C)nc3ncnn23)C1,0,0.3514133,7318 -204235,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3cccc(OC)c3)cc21,0,0.080206655,23341 -204240,Cc1cc(SCC(=O)NC2CCCCC2)nc2ccccc12,0,0.26407212,11582 -204246,Cn1nnnc1SCC(=O)N1CCCCC1,0,0.10681055,22361 -204263,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)no1,0,0.27603915,10849 -204267,CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4C(=O)O)ccc1c23,1,0.3309615,8180 -204276,Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1CC1CCCO1,0,0.31666118,8800 -204305,CCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21,0,0.92684746,48 -204321,CCc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.18998206,16746 -204325,CCOc1ccc(N2CC(C(=O)N3CCCCC3)CC2=O)cc1,0,0.1094072,22244 -204333,Cc1nc(C)n(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1,0,0.20388807,15660 -204338,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.20342143,15698 -204359,O=C(NCCc1ccccc1Cl)C1CC(=O)N(C2CCCCC2)C1,0,0.13458654,20848 -204371,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1,0,0.37871572,6345 -204393,Cn1cc(Cl)c(C(=O)Nc2nccs2)n1,0,0.30094206,9529 -204396,CCCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.26456934,11542 -204403,CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.312717,8983 -204411,O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1CCCCC1,0,0.07146991,23540 -204414,CCn1c(SCC(=O)N2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.15347862,19535 -204421,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC,0,0.14468996,20162 -204422,COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CCOCC1,0,0.14608455,20055 -204431,COc1cc(NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1,0,0.48006815,3625 -204438,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(F)cc1,0,0.296262,9766 -204444,Cc1ccc(NC(=O)Cn2nnc(-c3ccc4c(c3)OCO4)n2)cc1F,0,0.25750747,11992 -204447,CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1=NCCS1,0,0.07017701,23561 -204467,COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.23682563,13331 -204483,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c(OC)c1,0,0.39039776,5989 -204487,O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1,0,0.21848957,14581 -204523,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c1nnn2Cc1ccccc1,0,0.120638184,21653 -204545,CCc1cccc(C)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.16886902,18396 -204555,COc1cc(NC(=O)CSc2nnnn2C2CCCC2)cc(OC)c1,0,0.10278565,22534 -204559,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c(OC)c1,0,0.06473007,23640 -204573,O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCCC1,0,0.109044984,22263 -204576,O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCOCC1,0,0.092520714,22951 -204597,Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)no1,0,0.18702938,16979 -204615,O=C(CCS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.19775996,16156 -204619,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)COc1cccc(C)c1,0,0.3880997,6050 -204621,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1,0,0.46774286,3875 -204636,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2564667,12057 -204664,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.07947358,23363 -204673,COc1ccccc1NC(=O)NC1(C(=O)N2CCC(C)CC2)CCCCC1,0,0.11326609,22055 -204692,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC,0,0.10861509,22283 -204696,COc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccccc2F)NC(C)=O)CC1,0,0.06215469,23661 -204699,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2cccc(C)c2)CC1,0,0.09768652,22770 -204737,O=C(O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1,0,0.2556919,12106 -204751,Cc1ccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1,0,0.39140975,5951 -204753,O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1)c1ccco1,1,0.87869275,111 -204755,O=C(COc1ccc(Br)cc1Br)NNC(=O)c1cccs1,0,0.24447976,12825 -204759,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)o1,0,0.1490288,19845 -204770,O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.39788184,5762 -204777,O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.14896323,19850 -204782,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1,0,0.37549192,6466 -204790,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.13936332,20519 -204801,Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c(C)c1,0,0.23983108,13131 -204803,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.13577887,20757 -204811,Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.1908297,16682 -204836,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.07995577,23345 -204839,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06040014,23679 -204852,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.15336046,19544 -204869,CCOc1ccc(N2CC(C(=O)Nc3nnc(SCCOC)s3)CC2=O)cc1,0,0.21908547,14545 -204878,CSc1nsc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1,0,0.10263644,22540 -204885,Cc1ccc(NC(=O)CCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.13087097,21085 -204897,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1,0,0.24655396,12694 -204901,COc1cc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)ccc1O,0,0.17465572,17939 -204906,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)n1,0,0.21031755,15156 -204914,Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)c(Br)c1,0,0.25183386,12353 -204926,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.1861564,17051 -204951,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1,0,0.14521046,20110 -204955,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.17777419,17686 -204964,O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1ccccc1F,0,0.1222863,21565 -204966,NC(=O)CCN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.10301225,22525 -204990,O=C(COc1ccccc1Cl)NCCNC(=O)c1ccncc1,0,0.1302989,21121 -205000,COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccs1,0,0.51738364,2920 -205009,Cc1cccc(OCc2ccc(C(=O)N3CCOCC3)o2)c1,0,0.17566569,17856 -205020,CC1N(C(=O)N(C)C)CCN1S(=O)(=O)c1ccccc1,0,0.19247824,16555 -205032,COc1ccc(N2CC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1,0,0.17336607,18045 -205045,COCCNC(=O)C(c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.15719384,19273 -205051,CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.22293228,14302 -205066,C=CCOc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1OC,0,0.11742808,21844 -205068,COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.413601,5300 -205071,Cc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)n1,0,0.56909364,2119 -205084,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.29885018,9631 -205101,COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1,0,0.20914346,15248 -205118,CC(C)c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.14920792,19830 -205123,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.13678716,20689 -205137,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.17617911,17819 -205139,CC(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.089227885,23068 -205163,COc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.3762287,6436 -205165,Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccco1,0,0.24160609,13001 -205177,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1,0,0.13108402,21074 -205178,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.24215566,12970 -205194,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2cccc(F)c2)c1N,0,0.20893888,15263 -205200,CN1CCN(C(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)CC1,0,0.08111578,23312 -205215,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.35070524,7349 -205236,CCC(C(=O)NCC1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.10577998,22401 -205237,COc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.37563598,6458 -205255,Cc1nc(NC(=O)CSc2nnc(-c3ccncc3)n2C)sc1C,0,0.20652363,15460 -205281,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c(OC)c1,0,0.19370155,16464 -205292,COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.0966228,22813 -205294,CCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.22537225,14120 -205311,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.2122341,15016 -205312,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1F,0,0.20145762,15856 -205317,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1,0,0.13173996,21031 -205326,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,0,0.3131761,8961 -205336,CCn1nnc(NC(=O)c2ccco2)n1,0,0.23060416,13743 -205342,O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1,0,0.1389177,20543 -205368,Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.4442599,4483 -205389,O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.2010243,15898 -205402,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17189498,18145 -205406,O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.1358672,20750 -205407,COc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)c2ccccc2)C3)cc1,0,0.23693094,13321 -205411,COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.49372151,3369 -205421,Cc1ccccc1C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1,0,0.18069091,17473 -205425,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.09181491,22989 -205433,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.13457462,20849 -205436,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.13755363,20638 -205440,COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCn2ccnc2)cc1,0,0.16496815,18706 -205443,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.12517345,21416 -205449,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1,0,0.09228374,22958 -205474,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.13048029,21107 -205482,O=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1,0,0.45507082,4201 -205484,CC/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.392473,5912 -205497,Cc1cc(S(=O)(=O)N2CCCC(C)C2)ccc1-n1cnnn1,0,0.1519255,19643 -205502,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2cccc(C)c2C)cc1,0,0.26082954,11788 -205535,COCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.08050346,23333 -205553,COc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O,0,0.19521023,16370 -205564,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17532113,17885 -205578,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.18108504,17446 -205585,CCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.12446267,21458 -205594,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.11558938,21952 -205597,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.15849671,19176 -205598,O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O,0,0.774788,404 -205601,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.15733264,19264 -205609,CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1,0,0.11697185,21869 -205627,Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.34938338,7404 -205638,O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1,0,0.19905898,16063 -205676,CCCCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)cc1,0,0.25875756,11914 -205684,COc1ccccc1C(C(=O)NCc1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.17693399,17756 -205689,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1OC,0,0.33428246,8026 -205705,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.19398391,16446 -205724,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21,0,0.075489245,23449 -205744,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1,0,0.59221196,1806 -205787,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24812476,12585 -205797,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.24243791,12955 -205804,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.15726696,19268 -205823,CCc1cc2cc(C)ccc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.35302517,7243 -205836,Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1C,0,0.13872273,20566 -205838,CCc1ccccc1NC(=O)CSc1nnc(C2CC2)n1CC1CCCO1,0,0.113845125,22027 -205854,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.34748894,7481 -205876,Cc1ccc(C)c(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c1,0,0.24567015,12753 -205884,O=C(NNC(=O)C1CCCCC1)c1ccncc1,0,0.14986104,19775 -205910,CCC(C)(C)n1nnnc1C(C(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.11812983,21800 -205947,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.59681547,1748 -205948,O=C(COc1ccccc1)Nc1c(Cl)ccc2nsnc12,0,0.42143956,5089 -205955,CCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.148333,19882 -205961,COc1ccccc1OCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.17149769,18174 -205967,Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C,0,0.1409692,20413 -206004,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCCc1ccccc1,0,0.12515697,21418 -206007,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1,0,0.12542772,21405 -206010,O=C(NC1CCSC1=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.086509936,23162 -206013,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC1,0,0.06614115,23617 -206015,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1ccc(F)cc1,0,0.25686425,12023 -206018,Cc1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.17936037,17577 -206019,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)cc1,0,0.18467599,17157 -206020,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.13394168,20886 -206025,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C,0,0.20398739,15650 -206032,Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.19364525,16466 -206052,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1C,0,0.12454257,21450 -206079,O=C(CS(=O)(=O)c1ccccc1)Nc1nccs1,0,0.3165263,8808 -206089,CC(C)c1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.28843197,10163 -206098,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.054056533,23724 -206110,CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccccc4)C3)cc2)CC1,0,0.14323391,20273 -206129,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NCC1CCCO1,0,0.107722156,22323 -206130,Cc1cccc(C)c1NC(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.079489574,23362 -206143,COc1ccc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.26477376,11521 -206158,CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.17204332,18133 -206159,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1,0,0.22133902,14401 -206181,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,0,0.33993083,7803 -206223,CCOc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.092567325,22950 -206228,CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.12715109,21306 -206241,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3F)cc2c1,0,0.24245802,12953 -206250,CN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,1,0.94086885,30 -206273,Cc1ccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)cc1,0,0.41169187,5360 -206289,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc2ncccc2c1,0,0.32530606,8409 -206308,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.12492277,21433 -206311,CC1CCN(C(=O)CSc2nnc(-c3cccs3)o2)CC1,0,0.1119938,22113 -206327,CS(=O)(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.16463812,18734 -206349,COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)cc1,0,0.20404142,15648 -206350,O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.061600722,23664 -206362,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1,0,0.3157703,8849 -206366,N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.4769472,3692 -206372,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)N12,0,0.17801441,17668 -206374,Cc1ccc(NC(=O)C2CCCN(C(=O)NCc3ccccc3)C2)c(C)c1,0,0.1659592,18628 -206380,CC(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.1792042,17584 -206392,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.34110996,7749 -206402,CCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.1619831,18942 -206403,CN(C)c1ccc(NC(=O)CN2C3CCCC2CC(NC(=O)c2ccccc2)C3)cc1,0,0.24395849,12855 -206413,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC,0,0.3877403,6062 -206414,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C1CC1,0,0.10759355,22328 -206421,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.115727544,21940 -206422,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC1,0,0.17631303,17811 -206443,COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.19555013,16341 -206449,CCOc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1,0,0.33241168,8109 -206451,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1,0,0.12671632,21332 -206466,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)C2CCCC2)cc1,0,0.14382973,20224 -206469,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.15755586,19246 -206475,COc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.1475188,19952 -206480,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1,0,0.08893041,23075 -206485,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1,0,0.2156154,14780 -206507,CCc1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1,1,0.2304634,13755 -206509,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1,0,0.46653908,3905 -206513,CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.22051172,14455 -206524,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1C,0,0.19255829,16551 -206560,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.10348281,22496 -206564,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.12966314,21154 -206598,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.19409126,16435 -206607,CC1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,0,0.19063878,16695 -206609,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NC1CCCC1,0,0.13546725,20785 -206612,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(C)c(F)c2)no1,0,0.1285189,21229 -206614,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.27406883,10965 -206621,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2C)cc1,0,0.26695836,11386 -206630,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.178003,17671 -206631,CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.13228087,20993 -206655,COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccco1,0,0.15019843,19752 -206656,COCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1,0,0.2554038,12125 -206658,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.12671062,21333 -206662,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)c(C)c1,0,0.19145852,16630 -206665,Cc1ccc2cc(C)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.43778718,4648 -206693,O=C(CN(C(=O)C1CSC(=O)C1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.13989887,20488 -206706,CSc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.22499779,14149 -206730,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.06403299,23645 -206740,Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1,0,0.23226091,13621 -206741,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCC2)n1C,0,0.10696478,22355 -206744,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.12560816,21393 -206752,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1,0,0.10420923,22471 -206755,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.16928297,18365 -206758,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.18284203,17303 -206773,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(c4ccccc4)C3)cc2)C1,0,0.15399948,19503 -206776,COCCSc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.15075377,19717 -206807,CCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1,0,0.16953331,18345 -206830,Cc1cc(NC(=O)CCC(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.06312135,23652 -206836,Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1C1CC1,0,0.14442706,20181 -206856,CCCc1ccc(S(=O)(=O)NCc2nnc(SC)n2C)cc1,0,0.1925594,16550 -206858,Cc1cccc(-c2ocnc2C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0,0.30003858,9568 -206870,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NC1CCCC1,0,0.14519617,20112 -206883,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.27744848,10766 -206884,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.19899634,16067 -206886,COc1ccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)cc1,0,0.17230034,18112 -206915,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,0,0.2683361,11300 -206920,CCCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.17912337,17585 -206923,COCCNC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.10438376,22461 -206938,COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3C)n2C)cc1,0,0.11183527,22123 -206943,CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.25440428,12182 -206946,Cc1ccc2nc(SCC(=O)NC3CCCC3)c(C)cc2c1,0,0.31642765,8815 -206962,CCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)c1csnn1)C1CCCC1,0,0.13708065,20668 -206969,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(F)c1,0,0.12493548,21432 -206983,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1,0,0.11156324,22141 -206988,COc1cccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.54072636,2514 -206998,CSc1nnc(C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)n1C,0,0.10895116,22273 -207019,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1,0,0.48092812,3609 -207023,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1OC,0,0.25540075,12126 -207024,COc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.27253714,11067 -207037,COc1c(C)cccc1C(=O)NCCCNC(=O)c1ccc(C)nc1,0,0.33069628,8191 -207052,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.3153746,8860 -207066,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CC1,0,0.12312085,21524 -207071,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1OC,0,0.16508515,18698 -207075,COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1F,0,0.19936094,16034 -207088,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)c1,0,0.42178056,5076 -207094,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1NC(=O)c1ccco1,0,0.20938124,15224 -207106,O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CCCCC1,0,0.084493674,23222 -207117,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.16238815,18910 -207123,Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.113664806,22038 -207125,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCC1CCCO1,0,0.15176727,19654 -207132,Cn1cnc2cc(NC(=O)COc3ccccc3)ccc21,0,0.21409366,14877 -207135,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)CC2)cc1,0,0.2079785,15331 -207141,COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)CC2)cc1,0,0.22388627,14226 -207149,Cn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.17080852,18232 -207152,CCC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,0,0.077947594,23392 -207165,COc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1,0,0.5556838,2305 -207175,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1,0,0.24031158,13087 -207185,O=C(NCCc1ccccc1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CC1,0,0.21978755,14505 -207186,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)C1CC1,0,0.14854355,19869 -207187,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.16970938,18328 -207198,CC(C)c1nc(SCC(=O)NC2CCCCC2)c2ccccc2n1,0,0.22307684,14291 -207200,CCOc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,0,0.12728724,21295 -207216,CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.21280038,14975 -207220,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c(OC)c1,0,0.16760166,18495 -207230,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,0,0.17103016,18218 -207232,Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O,0,0.1991941,16047 -207237,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.17778225,17685 -207238,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)c(C)c1,0,0.27084133,11166 -207244,Cc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.18364395,17239 -207259,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N,0,0.29628515,9764 -207272,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.20730229,15394 -207277,O=c1cnc2ccccc2n1Cc1ccccc1C(F)(F)F,0,0.33119097,8167 -207287,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.17425928,17972 -207292,CCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.30008882,9564 -207305,CN1C(=O)[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)c4ccccc4NC(=O)[C@@]3(C)[C@H]2C1=O,0,0.45104074,4310 -207315,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.15534168,19412 -207321,Cc1cccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1,0,0.18112496,17443 -207322,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.1384609,20583 -207330,COc1ccc(-c2sc3ccccc3c2C#CCO)cc1,0,0.73328465,590 -207333,COc1ccc(-c2oc3cccnc3c2C#CCO)cc1,0,0.71846575,669 -207350,CCC(C)(O)c1[nH]c2ccc(C#N)cc2c1C,0,0.49300498,3387 -207351,N#Cc1ccc2[nH]cc(CCO)c2c1,0,0.35072944,7348 -207363,O=C1Nc2ccccc2C(=O)N2[C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12,0,0.3410728,7753 -207375,O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1,0,0.49166515,3411 -207389,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1,0,0.11940013,21733 -207395,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)no1,0,0.13496682,20818 -207398,COc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4,0,0.2334867,13543 -207409,Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2F)cn1,0,0.25285822,12282 -207430,COc1cc(/C=C2\SC(=S)N(CCC(=O)NC3CCCC3)C2=O)cc(OC)c1OC,0,0.40663278,5500 -207432,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1ccco1,0,0.09607381,22837 -207433,O=C(Nc1ccccc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.16272895,18880 -207434,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.15474208,19455 -207436,O=S(=O)(c1cc(Br)ccc1Br)N1CCCCCC1,0,0.22019099,14474 -207438,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CC2)CC1,0,0.14230023,20335 -207439,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1C,0,0.13463306,20840 -207441,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,0,0.1889295,16823 -207447,COc1ccc(NC(=O)CSc2cn[nH]n2)c(OC)c1,0,0.16142827,18976 -207451,COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)cc1OC,0,0.46715057,3892 -207454,NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccccc1OCC(=O)O)NS2(=O)=O,0,0.21806067,14609 -207485,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.15109088,19693 -207496,Cc1cc(NC(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1,0,0.21174993,15042 -207502,COC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.13788098,20621 -207515,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.13947359,20513 -207534,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.33663356,7932 -207535,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccn1,0,0.14825176,19889 -207541,Cc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1CC1CCCO1,0,0.3535937,7226 -207545,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.1781427,17656 -207599,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.22653565,14036 -207601,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCN1CCOCC1,0,0.38781416,6060 -207605,CSc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.13817222,20599 -207611,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.37609345,6441 -207616,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)NC(C)(C)C)CC3)CC2=O)cc1,0,0.09317619,22940 -207621,COC(=O)CCCCC(=O)OC,0,0.24287213,12923 -207624,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.20589842,15515 -207626,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(F)cc1,0,0.22975951,13797 -207634,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.19880445,16083 -207642,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)cc1,0,0.10735501,22339 -207653,CN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccccc1,0,0.30748838,9215 -207675,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.15888876,19145 -207678,COc1ccc(CNC(=O)C(OC(=O)c2cccs2)C(C)C)cc1,0,0.16587508,18638 -207681,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCCc1ccccc1,0,0.15843484,19181 -207701,O=C(CSc1nnc(-c2cccnc2)o1)N1CCCCC1,0,0.070849106,23550 -207714,COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4cccc(Cl)c4)CC3)CC2)cc1,0,0.21044154,15149 -207733,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)cc1,0,0.24035853,13085 -207736,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)c1,0,0.16010396,19071 -207739,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(Cl)c1,0,0.21192999,15033 -207748,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1,0,0.124999166,21426 -207752,N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.9652534,12 -207757,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18544687,17104 -207775,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N2C=C1,0,0.1671234,18539 -207800,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccncc1,0,0.17605637,17828 -207821,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1,0,0.07352868,23496 -207823,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.070564955,23554 -207828,COc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1OC,0,0.1364183,20718 -207836,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14239289,20326 -207840,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.69061023,841 -207851,COc1ccccc1NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21,0,0.36460713,6857 -207884,CSc1nnc(CCNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.23440032,13483 -207887,Cc1ccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.4269059,4930 -207905,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccnc1,0,0.12229769,21563 -207908,O=C(CSc1ncccn1)N1CCCC1,0,0.12166546,21596 -207910,CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1,0,0.17654125,17790 -207917,Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.23945135,13152 -207918,Cc1cc(NC(=O)c2cccnc2Cl)ccc1NC(=O)c1cc2ccccc2o1,0,0.52409977,2786 -207926,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3F)CC2)cc1,0,0.16331306,18832 -207927,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(F)c2)CC1,0,0.29150453,10018 -207931,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c1OC,0,0.06605488,23618 -207933,O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O)N1CCCC1,0,0.4187388,5178 -207939,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1OC,0,0.10812175,22306 -207951,CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1,0,0.2642395,11571 -207965,O=C(Nc1cccnc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.10789026,22319 -207975,CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.22562967,14096 -207982,COc1ccccc1OCc1nnc(SCC(=O)N2CCCC2)o1,0,0.069554135,23570 -208015,Cc1cccc(C(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)c1,0,0.5024538,3197 -208030,O=C(NCCNC1CCCCC1)c1ccco1,0,0.19977884,16003 -208034,CCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.23414364,13498 -208049,CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F,0,0.18434231,17184 -208050,CCCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.17737997,17721 -208066,CCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.30627948,9265 -208113,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.34300536,7662 -208118,CCOc1ccc(C(C(=O)NCC2CCCO2)N(CCc2cccc(C)c2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.34545696,7575 -208126,COc1ccc(CNC(=O)C(c2ccc(O)cc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.22563049,14095 -208127,CCn1c(=O)c2c(nc(SCC(=O)N3CCC(C)CC3)n2C)n(C)c1=O,0,0.08951469,23060 -208145,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1CCCC1,0,0.089622594,23057 -208154,CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1,0,0.26636502,11429 -208157,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCOCC1,0,0.35966504,7021 -208165,CCOC(=O)c1c(NC(=O)CC)sc(C(=O)NC2CCCC2)c1C,0,0.22740775,13963 -208184,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1c(Cl)cccc1Cl,0,0.24289033,12920 -208235,Cc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.28895628,10144 -208247,O=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1,0,0.4242672,4994 -208255,Cc1ccc(OCC(=O)NCCNC(=O)c2ccncc2)cc1C,0,0.13897455,20538 -208256,O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1ccccn1,0,0.11554118,21953 -208280,COc1ccc2[nH]cc(CCNC(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)c2c1,0,0.32460922,8438 -208282,Cc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1C,0,0.40865615,5446 -208292,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1=NCCS1,0,0.051186085,23746 -208305,COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1,0,0.2738464,10980 -208310,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.28803965,10189 -208316,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.26011693,11823 -208361,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1,0,0.21692742,14686 -208384,CC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.17443666,17959 -208391,O=C(Nc1ccccc1Cl)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.45303723,4254 -208396,O=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.31157655,9024 -208417,CCC1CCCCN1C(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.23559016,13399 -208423,CCN1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.13660733,20703 -208425,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCN(C)CC2)c(C)o1,0,0.14483741,20147 -208435,CSc1ccccc1NC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C,0,0.39763415,5774 -208445,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC4(CC3)OCCO4)=C2)cc1OC,0,0.1989484,16068 -208446,COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1OC,0,0.31127712,9036 -208464,CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C,0,0.10155216,22596 -208468,O=C(NCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.18808123,16896 -208486,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.08302429,23269 -208503,COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]n2)cc1,0,0.3872663,6077 -208515,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3F)s2)c1,0,0.32507473,8421 -208520,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.14081438,20424 -208524,COc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc(OC)c1OC,0,0.351174,7328 -208530,COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.26790738,11331 -208533,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccco1,0,0.180679,17474 -208538,CCCc1nn2c(=O)cc(CSCC(=O)Nc3nnc(C(C)C)s3)nc2s1,0,0.07478939,23471 -208554,COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.06782136,23594 -208589,COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1OC,0,0.2268796,14008 -208592,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.21105373,15105 -208595,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.3006771,9542 -208648,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.19437817,16421 -208652,CCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.18712217,16972 -208668,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2cccc(Cl)c2)CC1,0,0.31992513,8640 -208686,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccccc1,0,0.144053,20204 -208693,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc21,0,0.21478349,14831 -208698,CCN(C(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1)c1ccccc1,0,0.18230024,17348 -208728,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)c4ccccc4)cc1c32,0,0.3881508,6048 -208757,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.15160832,19665 -208760,CCc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.24515551,12783 -208770,COc1ccc(NC(=O)c2ccc3c(c2)N(C)CCS3)cc1,0,0.3426456,7683 -208779,COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.08792652,23111 -208797,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCCC1,0,0.23124196,13697 -208810,CCc1nc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2nc1CC,0,0.67551583,957 -208811,CCc1nc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2nc1CC,0,0.45009452,4329 -208818,CC1CCCCC1NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.20328379,15704 -208822,COc1ccccc1NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.29582077,9786 -208823,COc1ccc(OC)c(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.2313521,13690 -208824,COc1ccc(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1OC,0,0.11561005,21950 -208830,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O,0,0.27669019,10814 -208831,COc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CCCC3)c(=O)c2cc1OC,0,0.19662438,16253 -208833,COc1cc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc(OC)c1OC,0,0.184419,17177 -208834,O=C(NCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.162247,18917 -208836,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12,0,0.2305969,13744 -208846,Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1,0,0.27517724,10892 -208852,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1C,0,0.15551935,19396 -208860,COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl,0,0.45660007,4155 -208861,O=C1COc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1,0,0.17747352,17705 -208874,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1,0,0.4428403,4525 -208880,Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c1,0,0.34895426,7416 -208883,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C)C2)c(C)n(C)c1C,0,0.20364717,15678 -208886,Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.23343854,13546 -208900,CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O,0,0.24602072,12732 -208906,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCOCC1,0,0.26101425,11775 -208913,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(O)c2)on1,0,0.43244687,4790 -208922,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1,0,0.29878122,9636 -208948,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,0,0.35898072,7044 -208949,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.19780993,16154 -208950,COc1ccc(OC)c(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.17878269,17610 -208956,CCOc1ccccc1N(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.35965055,7022 -208963,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1OC,0,0.51407933,2981 -208983,COc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c(OC)c1,0,0.16438457,18754 -208986,CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cc(OC)cc(OC)c3)c2)CC1,0,0.39458632,5860 -209023,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3Br)c(C)o2)cc1,0,0.11799346,21809 -209032,CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)C)cc3)cc2NC1=O,0,0.23670234,13336 -209061,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cn1C,0,0.07803124,23390 -209071,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2,0,0.50382024,3166 -209080,COc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.47806117,3672 -209085,CNc1c(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(=O)oc2ccccc12,0,0.2124928,15002 -209090,CNc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)oc2ccccc12,0,0.3512891,7325 -209098,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cnc[nH]1,0,0.18820862,16887 -209104,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1,0,0.27240372,11075 -209108,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1Cl,0,0.25047305,12435 -209116,CCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.17122144,18202 -209132,COc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.3009473,9528 -209165,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1,0,0.19713594,16206 -209166,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1,0,0.2878534,10193 -209182,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)sc2n1,0,0.20979509,15188 -209192,CCN(Cc1ccccc1)C(=O)c1ccc(CS(=O)c2ccccc2C)o1,0,0.42152417,5084 -209193,CCCN1CCN(CCCNC(=O)c2ccc(CS(=O)c3ccccc3C)o2)CC1,0,0.33791998,7879 -209207,Cc1cc(C)cc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.28223747,10493 -209216,Cc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1,0,0.11852256,21781 -209218,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1F,0,0.15673986,19305 -209219,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c(OC)c1,0,0.12402397,21485 -209220,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.2500922,12467 -209233,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1,0,0.75607526,485 -209234,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.33131108,8161 -209249,COc1cc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc(OC)c1OC,0,0.12161537,21599 -209252,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1F,0,0.12375953,21498 -209260,CCc1nn(C(C)C(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12,0,0.2163784,14737 -209261,CCC(C(=O)NCCc1ccc(OC)cc1OC)n1nc(C)n2c(cc3occc32)c1=O,0,0.17024374,18286 -209267,O=C(NCc1ccco1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.258768,11911 -209268,O=C(NCCc1ccccc1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.3455081,7572 -209274,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.14142203,20390 -209283,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)ncn3n2)cc1,0,0.16329889,18835 -209291,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1,0,0.101543695,22597 -209294,Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,0,0.2844139,10371 -209296,COc1ccc(C)cc1NC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C,0,0.3007442,9540 -209304,O=C(NNC(=O)c1cccnc1)c1ccncc1,0,0.21129799,15080 -209310,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N,0,0.66963345,1003 -209320,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.25480524,12159 -209328,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0,0.24239191,12958 -209331,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N,0,0.29219624,9979 -209336,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(C)c(C)c3)nc2n1,0,0.22143376,14395 -209358,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1,0,0.18907598,16811 -209359,COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1Cl,0,0.22999017,13783 -209376,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCC1CCN(C2CCCC2)C1,0,0.19861412,16098 -209397,CCCNC(=O)Cn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.27754596,10760 -209398,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.1120256,22111 -209401,O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(O)c(O)c1,0,0.2002334,15963 -209405,CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccccc1F,0,0.54609984,2439 -209407,O=C(N/N=C/c1ccccc1F)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.6580626,1116 -209413,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1,0,0.6396132,1290 -209437,Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(Cl)c1,0,0.42515588,4972 -209450,COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc(OC)c1OC,0,0.33694065,7914 -209476,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.10246681,22547 -209489,COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1OC,0,0.27205345,11093 -209491,Cn1cnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.24752153,12627 -209504,CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1,0,0.24311022,12907 -209512,CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=O)N=C2S1,0,0.28503704,10342 -209519,CCN(CC)C(=O)Cn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O,0,0.2186693,14566 -209528,Cc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1,0,0.23598135,13372 -209534,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1,0,0.30426157,9365 -209541,Cc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.16746888,18508 -209551,COc1ccc(C(CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N2CCCCC2)cc1,0,0.46529675,3943 -209557,O=C(Nc1ccc(Cl)cc1)C1CCCN(c2cnccn2)C1,0,0.26534426,11493 -209568,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(OC)c(OC)c5)n4n3)CC2)c1,0,0.1793156,17580 -209569,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(F)cc5F)n4n3)CC2)c1,0,0.21940115,14525 -209573,CCN(CC)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c(C)c1,0,0.13149665,21043 -209597,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(Br)cc3)nc2n1,0,0.2077967,15348 -209603,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1,0,0.13904212,20537 -209605,Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.1918625,16605 -209607,CCn1cc(C(=O)NCCCOC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20750026,15374 -209615,C=CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.18690023,16987 -209624,COc1ccccc1CNC(=O)CCCC(=O)n1ncc2cc(C)ccc21,0,0.23266019,13595 -209633,COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.14959674,19800 -209643,Cc1ccc2c(c1)N(CC(=O)NCC(C)c1ccccc1)C(=O)c1cccnc1O2,0,0.32016373,8626 -209646,COc1cccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)c1,0,0.46844983,3859 -209650,CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1,0,0.34180364,7721 -209657,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)CC1,0,0.16182904,18948 -209687,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1,0,0.11636943,21907 -209691,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.2203954,14460 -209695,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1,0,0.15324137,19552 -209696,Cc1cnc[nH]1,0,0.29445937,9849 -209698,O=C(O)CC/C(=N\Nc1ccc(Cl)cc1)c1cccs1,0,0.3573248,7107 -209699,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(Br)c1,0,0.18735251,16950 -209712,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1,0,0.1500706,19761 -209729,COCc1ccc(C(=O)N2CCCC(N(C)CCc3ccc(OC)c(OC)c3)C2)s1,0,0.31533757,8862 -209741,Cc1nc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)sc1C,0,0.10742989,22338 -209745,CSc1ccccc1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1,0,0.19595408,16307 -209747,CCn1ccnc1CN(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.19151253,16626 -209758,CSCc1ccc(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)o1,0,0.13603711,20734 -209776,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.09199585,22975 -209792,CNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.42826587,4891 -209795,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.10843407,22289 -209805,COc1ccc(NC2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1,0,0.3046317,9341 -209823,NS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,0,0.4118185,5354 -209826,O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.0739931,23486 -209828,Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)NCC2CCCO2)c1,0,0.1634289,18817 -209834,CC1(C)CC(NC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CCO1,0,0.22178322,14377 -209842,Cc1cnc(C)c(N2CCN(C(=O)C3CCC(=O)N(CCc4cccc(F)c4)C3)CC2)n1,0,0.10159225,22593 -209847,O=C(NC1CCCC1)c1ccc(Cl)s1,0,0.27008024,11210 -209862,CN1CCN(C(=O)/C(=C/c2cn(S(=O)(=O)N(C)C)c3ccccc23)NC(=O)c2ccccc2)CC1,0,0.14511544,20123 -209868,CSc1ccccc1OCc1cc(C(=O)N2CCc3sccc3C2)no1,0,0.2773179,10770 -209892,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(C2CCCC2)CC1,0,0.11371858,22034 -209936,Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCCO2,0,0.15798888,19212 -209944,COc1c(C(=O)Nc2ccccc2N2CCOCC2)cc2ccccc2c1Br,0,0.66514456,1045 -209946,O=[N+]([O-])c1ncccc1OCc1ccc(Br)cc1F,0,0.45357576,4243 -209951,CC#CC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.246452,12703 -209974,O=C(NCCCn1ccnc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1,0,0.1680997,18455 -209976,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCCCCC1,0,0.11306145,22062 -209984,O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCCCC1,0,0.2072628,15396 -209994,O=C(Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O)NCCCN1CCCC1=O,0,0.28705683,10228 -209995,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)sc2n1,0,0.25097707,12410 -210001,CC(=O)c1ccc(OCc2cc(C(=O)NCCn3nc(C)cc3C)no2)cc1,0,0.407454,5481 -210010,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1,0,0.10801999,22312 -210020,CCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.28940907,10116 -210022,Cc1ccc(NC2CCCN(C(=O)c3ccccc3-c3ncc[nH]3)C2)cc1C,0,0.3801062,6313 -210038,CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.16522944,18684 -210045,COc1ccccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.2724443,11072 -210048,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCC(C)c2ccc(C)o2)CC1,0,0.24721278,12648 -210052,O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2F)c2ccccc12,0,0.181348,17416 -210064,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.28421727,10381 -210075,O=S(=O)(c1ccc2[nH]ccc2c1)N1CCCCCC1,0,0.21106687,15104 -210081,CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.17473727,17933 -210104,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1,0,0.1258229,21377 -210122,COc1ccc(NC2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)cc1OC,0,0.19068576,16692 -210126,CC(=O)c1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)cc1,0,0.20496702,15573 -210128,CCc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)nc1,0,0.19696638,16220 -210139,COc1cccc(CNS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.07998063,23344 -210145,CCn1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1,0,0.27876836,10694 -210146,CC(=O)c1ccc(OCC(=O)N2CCCC(N(C)Cc3ccccc3)C2)cc1,0,0.116596475,21891 -210162,NC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1,0,0.16857843,18418 -210169,Cc1ccsc1C(=O)N1CCCC(N(C)Cc2ccccc2)C1,0,0.24269977,12932 -210173,O=C(c1ccoc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.14796153,19910 -210185,Cc1cc(Cl)c2oc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2c1,1,0.6216363,1478 -210197,CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC1,0,0.14482817,20149 -210242,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCc2cnn(C)c2)cc1C,0,0.2146601,14841 -210256,C=Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.32193047,8555 -210267,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1,0,0.052404888,23736 -210283,COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1,0,0.26083428,11787 -210291,CC(C(=O)O/N=C(\N)c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.24027689,13088 -210295,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17043294,18265 -210301,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ccccc2)CC1,0,0.4753784,3721 -210332,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1C[C@@H]2CCC[C@H]1C2,0,0.20500866,15570 -210340,Cc1ccn(CC(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1,0,0.1355105,20779 -210341,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11434076,22001 -210350,CC(=O)c1cccc(OCC(O)CNCCOc2ccc(C)cc2)c1,0,0.3101508,9091 -210354,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1,0,0.4024699,5617 -210356,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.22499709,14150 -210363,Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.27936962,10664 -210370,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.15646337,19327 -210378,Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1,0,0.2967233,9743 -210386,COC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.20266795,15761 -210388,CCCCCCCCO,0,0.28132233,10547 -210411,Cc1cc(C2(O)C(=O)Nc3ccccc32)ccc1F,0,0.51360935,2994 -210416,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1Cl,0,0.1831021,17276 -210444,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCOC(C)C)cc1CC2,0,0.21466969,14840 -210446,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.18966982,16768 -210454,CC1=C(C(=O)Nc2ccccc2C(=O)NCCCN2CCN(C)CC2)SCCO1,0,0.19667856,16249 -210468,Cc1cccc(NC(=O)CSCc2cc(=O)n3c(C)csc3n2)c1C,0,0.08334875,23261 -210477,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1F,0,0.13164547,21037 -210478,CC(C)(C)c1ccccc1OCC(=O)NCCCn1ccnc1,0,0.16038232,19052 -210485,COCc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N,0,0.2581711,11957 -210496,COc1ccc(NC(=O)CSc2nc(SC)ns2)c(OC)c1,0,0.18615186,17052 -210501,O=C(NC1CCN(C(=S)Nc2ccccc2)CC1)C1CCCCC1,0,0.21163285,15054 -210506,O=S(=O)(NCCc1ccccc1)c1ccc(-n2cnnn2)cc1,0,0.2657561,11471 -210512,O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2,0,0.75434774,502 -210520,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,0,0.13126256,21057 -210521,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccco1,0,0.22561617,14098 -210525,COc1cc(C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.4090061,5437 -210535,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1,0,0.2136034,14914 -210548,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccccc1F,0,0.09654016,22815 -210557,Cc1ccccc1C(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCCC4)n3)ccc21,0,0.27780318,10748 -210569,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(Cl)cc1,0,0.3705963,6639 -210582,Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)O2,0,0.08675621,23155 -210591,Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.23271462,13592 -210599,COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.20354684,15689 -210621,CSc1nsc(SCC(=O)Nc2ccccc2C(N)=O)n1,0,0.2084545,15297 -210625,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.20127662,15869 -210633,CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.29537243,9808 -210634,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,0,0.2911741,10038 -210635,CCc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.34621623,7545 -210643,COc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1,0,0.13143265,21049 -210646,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Br,0,0.16272432,18881 -210657,Cc1c(C(=O)NCCc2ccccc2)oc2ccccc12,0,0.35321155,7239 -210672,COc1ccccc1CNC(=O)c1ccc2c(c1)OCO2,0,0.20733286,15392 -210684,COc1ccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1OC,0,0.5474508,2424 -210690,CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.40549746,5526 -210717,O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.12471686,21443 -210720,C=CCn1c(N)cc(=O)nc1SC(CC)C(=O)Nc1ccc(C(C)=O)cc1,0,0.15025964,19746 -210727,CCOc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.16085757,19022 -210750,Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C,0,0.46209112,4025 -210766,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1,0,0.13478085,20830 -210770,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F,0,0.19954978,16023 -210773,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.24926104,12513 -210799,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.1794612,17565 -210818,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3F)C2)cc1,0,0.1349883,20814 -210838,O=C(COc1ccccc1Cl)NCCNC(=O)c1cnccn1,0,0.11767273,21829 -210842,O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccco2)CC1,0,0.12822215,21242 -210862,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.22153512,14392 -210864,CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.17676505,17774 -210865,C=CCc1cccc(CNc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)c1O,0,0.4290448,4871 -210868,Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.23885234,13186 -210930,CN1CCN(C(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)CC1,0,0.13735758,20649 -210960,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1,0,0.12600893,21367 -210961,COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)c1,0,0.49806073,3287 -210966,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.13727626,20656 -210967,Cc1cc(C)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.21249399,15001 -210972,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.2491159,12523 -210973,CCCC(C)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.20221245,15794 -210996,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C)C(=O)NC2CCCC2)no1,0,0.09043973,23039 -210998,Cc1ccc(NC(=O)CS(=O)c2ccccc2N)c(C)c1,0,0.22987612,13792 -211003,CCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.11066369,22182 -211012,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.3144064,8892 -211024,COc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.15316157,19558 -211039,CCOc1ccccc1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.10037527,22653 -211062,COc1ccc(/C=C/C(=O)NC(=S)N2CCOCC2)cc1,0,0.28788286,10191 -211068,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.16749719,18504 -211071,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1,0,0.19220892,16577 -211084,Cc1ccc(S(=O)(=O)NCCn2cnc([N+](=O)[O-])n2)cc1,0,0.31766912,8744 -211103,COc1ccc(CCN2CC(C(=O)NCCN3CCOC3=O)CCC2=O)cc1,0,0.11957098,21723 -211125,Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.1070822,22350 -211142,O=S(=O)(NC1CCCCC1)c1cccs1,0,0.2662792,11433 -211164,CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.15415883,19489 -211165,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccnc1,0,0.39505723,5851 -211166,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2ccccc2OC)cc1,0,0.3091321,9137 -211170,CCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12705338,21311 -211178,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)c(C)c1,0,0.48152563,3591 -211179,O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCC1,0,0.20068634,15925 -211182,CC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1,0,0.12904447,21192 -211209,O=C(O)c1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.061082527,23670 -211239,COc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC,0,0.09926721,22703 -211264,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.10240078,22550 -211297,O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1,0,0.16811325,18452 -211308,COCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1,1,0.54285455,2485 -211313,Cc1cc(Cl)c2oc(C(=O)N(C)CCCN3CCOCC3)c(C)c2c1,0,0.4320716,4800 -211314,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1cnccn1,0,0.11789258,21813 -211319,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCC(=O)N(C2CC2)C1,0,0.08700082,23147 -211321,O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc([N+](=O)[O-])cc1,0,0.24735005,12638 -211324,COc1ccccc1Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.17293954,18071 -211328,CC(NC(=O)COC(=O)c1cccs1)c1ccccc1,0,0.14957239,19801 -211351,COc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.41248822,5336 -211362,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.20094214,15903 -211363,O=C(NCc1ccco1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.14269648,20305 -211374,CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1,0,0.28250816,10475 -211379,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.1862602,17032 -211394,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1,0,0.22898248,13840 -211397,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)s1,0,0.11932213,21738 -211431,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.083927386,23241 -211456,O=C(CNC1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.12393906,21489 -211522,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20837839,15303 -211536,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccc(F)cc1,0,0.13285619,20954 -211547,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.16258433,18895 -211555,O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.12876242,21215 -211564,CCN(CC)CCCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccoc1C,0,0.13324323,20923 -211586,Cc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)c1,0,0.13572355,20759 -211588,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NCC2CCCO2)cc1,0,0.17398408,17996 -211607,COc1cccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.2957054,9792 -211627,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCNC(C)=O)n3C)cc1,0,0.30576834,9295 -211664,COc1cc(OC)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.18658711,17006 -211672,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.1608175,19027 -211680,O=C(COC(=O)c1nsc(Cl)c1Cl)NC1CCCC1,0,0.10494437,22430 -211703,CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,0,0.15619239,19347 -211707,C[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.12041442,21670 -211721,N#Cc1ccc(OC(=O)c2cnccn2)cc1,0,0.31185248,9012 -211744,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccccc1Cl,0,0.24506992,12788 -211755,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.109809905,22226 -211758,CCCCNC(=O)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.17479864,17930 -211779,COc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1,0,0.5799857,1963 -211795,CCc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.19405721,16440 -211796,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.26573837,11473 -211797,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nnc(C(C)C)s4)CC3)CC2=O)cc1,0,0.14576554,20081 -211820,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)S2,0,0.3772862,6403 -211832,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.3196865,8653 -211837,CC1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)C1,0,0.26442584,11552 -211838,O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.19677867,16246 -211844,COc1ccc(NC(=O)NC2(C(=O)N3CCN(C)CC3)CCCCC2)cc1,0,0.17577091,17848 -211857,O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.15120323,19687 -211858,CCCCN(CC)C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11598535,21928 -211859,COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21151112,15061 -211870,Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.23452504,13475 -211872,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC1CCCCC1,0,0.102462746,22548 -211877,CC(=O)Nc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.19435093,16424 -211892,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.3858205,6132 -211897,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccco1,0,0.2727414,11052 -211904,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.32339695,8487 -211922,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.13288787,20953 -211934,CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1,0,0.6650755,1049 -211942,Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.28246447,10476 -211945,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(Cl)c1,0,0.2299601,13785 -211947,Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.18953918,16778 -211952,COc1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.06671323,23612 -211956,CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.10768836,22325 -211959,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)c1,0,0.3351255,7999 -211960,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl,0,0.27824014,10725 -211974,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.2041241,15643 -211982,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)n4)CC3)cc2CC1C,0,0.21713923,14671 -212003,O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.43229908,4792 -212005,O=C(Nc1cccnc1)c1cc(-c2cccc(Cl)c2)on1,0,0.4354831,4703 -212006,Cc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.22689693,14005 -212008,COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.44819367,4382 -212026,Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1,0,0.26453274,11543 -212029,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.4789528,3653 -212032,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Br)cc1,0,0.26874065,11275 -212035,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.21573286,14773 -212043,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.41135702,5372 -212066,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.24745442,12630 -212067,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.13895507,20540 -212076,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.11416611,22010 -212080,CC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.20209403,15802 -212082,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.1754466,17873 -212104,CCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)cc2NC1=O,0,0.1818463,17388 -212110,COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.16317227,18844 -212131,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(OC(F)(F)F)cc1,0,0.12394784,21488 -212160,COc1ccc(Cl)cc1NC(=O)c1sc2nc(C)nc(N3CCOCC3)c2c1C,0,0.37707445,6410 -212173,CCOc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.112521745,22088 -212180,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.101314686,22608 -212184,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1,0,0.28738105,10213 -212218,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1,0,0.27941287,10659 -212244,Cc1cc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C,0,0.44719967,4412 -212248,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.18634121,17026 -212262,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.13310917,20931 -212271,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.12035517,21674 -212276,CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.3550394,7187 -212279,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CCCC2)c(C)o1,0,0.16675808,18566 -212289,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.07920337,23368 -212290,CC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.19979396,16002 -212294,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.29212144,9983 -212301,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccccc3)ccc21,0,0.06931457,23575 -212302,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)cc2CC1C,0,0.13080789,21090 -212309,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1,0,0.22876745,13861 -212313,CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N12,0,0.46759304,3880 -212314,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)CC1C,0,0.42925194,4864 -212341,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2,0,0.39253253,5910 -212355,CC1CCCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)C1,0,0.05289554,23734 -212357,Cc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1,0,0.26281893,11659 -212376,O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)N1CCC2(CC1)OCCO2,0,0.15571883,19384 -212380,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)(C)C)CC2)c1,0,0.263353,11633 -212417,CC(C)C1Nc2ccc(C(=O)NCCCN3CCOCC3)cc2NC1=O,0,0.18890814,16827 -212420,COc1cc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc(OC)c1OC,0,0.32299075,8507 -212430,Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc12,0,0.29065606,10066 -212469,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4/C=C/N(C)C)CC3)CC2)cc1,0,0.07558229,23447 -212481,COc1ccccc1CNC(=O)OCc1nccnc1C(=O)Nc1ccc(Br)cn1,0,0.31718037,8776 -212488,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1,0,0.49813256,3282 -212492,COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.23604853,13365 -212495,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCC1CCCO1,0,0.25855985,11928 -212496,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,0,0.1811344,17441 -212507,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCC2)s1,0,0.22828734,13902 -212512,O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O,0,0.46466863,3957 -212534,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCCc1ccc(Cl)cc1,0,0.15875122,19153 -212536,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.24883024,12543 -212552,COc1ccccc1C(=O)NNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1,0,0.10793689,22315 -212565,CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(CC)cc2)c(=O)n3CC(=O)NCC2CCCO2)C1,0,0.31126717,9038 -212568,CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.0956558,22858 -212592,CN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3,0,0.5125161,3015 -212608,CC1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccccn23)C1,0,0.24117953,13027 -212636,Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.15102147,19696 -212641,O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1,0,0.11795725,21812 -212647,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21,0,0.18606484,17058 -212655,CCCN1CCN(CCCNC(=O)Cn2nc(CC)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.15101415,19697 -212656,Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nccn12,0,0.10304152,22523 -212670,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccccc1,0,0.124366276,21464 -212683,COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1,0,0.25862378,11920 -212696,O=C(COc1ccccc1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.13976505,20495 -212697,Cc1ccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c(Cl)c1,0,0.59025383,1838 -212700,CN(C)c1ccc(CNS(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.23374665,13520 -212715,Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.27760935,10757 -212735,CCC(C(=O)NCc1ccc(F)cc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.15879901,19151 -212738,CCc1nn(CCCC(=O)Nc2ccc(C)cc2C)c(=O)c2cc3occc3n12,0,0.19699244,16218 -212747,Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3cccc(F)c3)sc2n1,0,0.2350354,13437 -212752,O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)NCCc1ccc(Cl)cc1,0,0.0962454,22827 -212757,CC1CC(C)CN(CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.07093357,23547 -212789,COc1cc(Cl)c(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c(OC)c1,0,0.24840246,12567 -212794,O=C(Nc1ccc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1)C1=CSCCO1,0,0.22113058,14418 -212797,CCOC(=O)C1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.13516954,20805 -212798,CC1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.16924958,18370 -212806,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(F)cc3)cc21,0,0.35750857,7100 -212813,CC(=O)c1ccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)cc1,0,0.40586823,5516 -212817,Cc1ccc(O)c(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)c1,0,0.35282442,7253 -212818,COC(=O)c1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.30859566,9159 -212819,COc1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1OC,0,0.32095596,8592 -212873,COc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.2010316,15894 -212881,Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(Cl)cc4)o3)CC2)c1C,0,0.5721852,2074 -212888,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(F)c3)o2)n[nH]1,0,0.43227494,4793 -212897,Cc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.43799308,4645 -212898,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1,0,0.32624575,8369 -212925,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)c1,0,0.27960333,10651 -212945,Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12,0,0.29268873,9953 -212969,Cc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.18837385,16872 -212981,O=C(NCCc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.24422039,12845 -212985,CCCNc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)oc2ccccc12,0,0.44639373,4435 -213000,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)OCc1ccc(Cl)cc1,0,0.29462945,9847 -213011,CSc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.31900752,8678 -213013,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1,0,0.25877625,11910 -213021,COc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1OC,0,0.21848574,14582 -213033,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.48680228,3495 -213038,Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)NCCOc1ccccc1,0,0.31691274,8790 -213039,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1,0,0.37048942,6644 -213044,CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3)c2O1,0,0.18786436,16916 -213045,COc1cc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1,0,0.3605776,6990 -213064,COc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.2599538,11833 -213100,Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2ccncc2)c1,0,0.6642273,1053 -213113,CN1CCOc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.32511562,8418 -213114,Cc1ccc2c(c1)N(CC(=O)NCCCN1CC(C)CC(C)C1)C(=O)c1cccnc1O2,0,0.30153036,9498 -213154,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Br)c1,0,0.21351609,14926 -213159,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC,0,0.20664817,15449 -213167,Cn1nc(C(=O)NCc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.38127756,6267 -213192,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C,0,0.3354092,7988 -213194,COc1ccc(-c2cc(C(=O)NCC3CCCO3)on2)cc1OC,0,0.23795156,13243 -213195,Cc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.22358674,14249 -213209,CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(C)c1,0,0.65643114,1135 -213213,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1,0,0.44603345,4442 -213224,O=C(CCC(=O)N1CCOc2ccccc21)NCCc1ccccc1,0,0.10307097,22520 -213225,Cc1ccc(NC(=O)CCC(=O)N2CCOc3ccccc32)c(Cl)c1,0,0.22379495,14234 -213240,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.12676695,21329 -213251,COc1cccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)c1,0,0.60213095,1680 -213260,CCc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)cc1,0,0.33271527,8087 -213268,Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1,0,0.3833698,6200 -213281,CC(=O)Nc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.24440582,12828 -213289,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1,0,0.31029058,9083 -213295,Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.1890876,16809 -213299,COc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1,0,0.15507482,19435 -213302,CCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.23113127,13706 -213314,Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12,1,0.51384604,2989 -213326,CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.047421597,23767 -213334,COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.25335926,12246 -213336,COc1cccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1,0,0.1854855,17099 -213349,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc2NC1=O,0,0.16192995,18944 -213371,CCN1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.23616739,13360 -213374,CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.23999658,13113 -213377,COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.28877485,10148 -213406,CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,0,0.40782335,5473 -213435,CC1CCCN(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)C1,0,0.10369171,22490 -213439,COc1ccc(CNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.289411,10115 -213471,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCC(C)CC4)CC3)cc2CC1C,0,0.15268019,19589 -213487,CC1CCCC(NC(=O)c2ccc3c(c2)NC(=O)CS3)C1C,0,0.22495727,14152 -213488,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.14386953,20218 -213489,C1CCC2CCCCC2C1,0,0.21686207,14696 -213494,COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc1OC,0,0.33207345,8121 -213500,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCCc1ccccc1,0,0.15804848,19208 -213531,CCOc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.21122666,15086 -213539,O=C(Nc1ccc(C(=O)NCCCN2CCCCC2)cc1)C1=CSCCO1,0,0.15405351,19497 -213543,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccc(F)c2)cc1,0,0.1448515,20142 -213545,COc1ccc(C(C(=O)NC(C)(C)C)N(CCO)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.13643742,20717 -213546,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(C)C,0,0.18336043,17253 -213585,CC(C)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.11080294,22176 -213592,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.27502105,10902 -213597,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.18630213,17028 -213602,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccccc1F,0,0.17807011,17663 -213614,COc1ccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)cc1,0,0.26260403,11680 -213633,CCOC(=O)c1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,0,0.15901542,19137 -213647,Cc1c(C(=O)Nc2ccccc2F)sc2nc3n(c(=O)c12)CCC3,0,0.44750202,4403 -213651,Cc1cc(C)n(C(C)CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.18673249,16998 -213676,O=C(c1ccccc1F)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.1656792,18651 -213682,CC1CC(C)CN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.033692762,23793 -213697,Cc1nn(CC(=O)NCCCN2CCCCC2)c(=O)c2cccn12,0,0.1219443,21581 -213702,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1,0,0.3810952,6271 -213708,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC,0,0.17995939,17536 -213717,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1F,0,0.094920754,22878 -213719,COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)on2)c1,0,0.28299415,10454 -213724,COc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1,0,0.32870862,8271 -213732,COc1ccc(OC)c(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.41192198,5351 -213749,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1)C(=O)c1cccnc1O2,0,0.24716349,12651 -213751,Cc1nn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c2cccn12,0,0.2368658,13329 -213775,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.12840314,21230 -213817,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1,0,0.14328185,20269 -213828,CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1,0,0.3569149,7119 -213832,CC(=O)NCC1CCCN(C(=O)c2oc3c(F)cccc3c2C)C1,0,0.19682854,16236 -213833,COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1,0,0.43358997,4760 -213835,Cc1ccc2oc(C(=O)NCCC3CCCCO3)c(C)c2c1,0,0.25378937,12218 -213887,CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.43947098,4602 -213889,COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.32536876,8406 -213895,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCCCC1=O,0,0.09416599,22906 -213908,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.120247915,21681 -213920,CCOc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C,0,0.1287825,21214 -213923,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F,0,0.12894253,21202 -213957,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cn1C,0,0.12001948,21698 -213960,CCOC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)cn1C,0,0.12409251,21482 -213986,CCOc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)ccc1O,0,0.27876988,10693 -214020,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c1,0,0.3394616,7829 -214064,O=C(NCCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.08063454,23331 -214065,COCc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)o1,0,0.2002999,15958 -214066,COc1ccccc1CN1CC(C(=O)NC2CCOCC2)CCC1=O,0,0.15524094,19424 -214076,CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.1435138,20253 -214077,O=C(COc1ccccc1Cl)Nc1ccc(N2CCCC2)cc1,1,0.26356956,11615 -214082,CC1CN(c2ccccc2)CCN1C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.2874856,10209 -214085,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.22015522,14481 -214089,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1,0,0.7850302,371 -214109,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccccc1F,0,0.2822485,10489 -214114,Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1[N+](=O)[O-],0,0.5791618,1971 -214128,COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.1904293,16711 -214151,COc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.2560483,12090 -214165,CCCCc1nc2cc(C(=O)N3CCC(OCCOC)CC3)ccc2o1,0,0.2565013,12055 -214175,O=C(NCc1ccc(Cl)s1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.09737269,22783 -214184,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)cc2CC1C,0,0.1794852,17564 -214196,COc1ccc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc1OC,0,0.35193676,7292 -214200,Cc1cc(=O)n2nc(N3CCCC(C(=O)Nc4ccc(C)c(C)c4)C3)sc2n1,0,0.3344013,8023 -214204,COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2c1=O,0,0.33989128,7805 -214207,CCCc1[nH]c2ccc(C(=O)OC)cc2c1CCC,0,0.3296843,8226 -214212,COc1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1OC,0,0.10268418,22539 -214218,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.19292006,16526 -214223,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCN1CCOCC1,0,0.1386379,20569 -214232,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12,0,0.114497714,21993 -214238,CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)cc1,0,0.3477878,7468 -214244,O=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1cccnc1,0,0.47454888,3740 -214264,Cc1ccc2oc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C)c2c1,0,0.34707052,7499 -214268,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.14657682,20018 -214282,Cc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.2692809,11250 -214291,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1F,0,0.12448822,21454 -214293,COc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C(C)C,0,0.5189292,2883 -214301,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(C)c1,0,0.43253443,4788 -214309,CCCOC1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1,0,0.1446163,20167 -214325,CC(=O)N1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1,0,0.16594496,18630 -214328,O=C(NC1CCOCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.18494014,17141 -214344,O=C(COc1ccc2ccccc2c1Br)Nc1cccnc1,0,0.27444062,10938 -214350,CC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O,0,0.37365744,6519 -214378,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCOCC1,0,0.099607535,22688 -214395,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2)CC1)C1CCOC1,0,0.07872137,23378 -214404,O=C(c1nc2ccc(Cl)cn2c1CN1CCC(CO)CC1)N1CCc2ccccc2C1,0,0.45830503,4118 -214416,Cc1nn(C)c(C)c1CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.08369174,23247 -214426,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCCC2=O)cc1,0,0.16122645,18992 -214437,O=C1CN(C(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CCN1,0,0.083538756,23251 -214441,CN(Cc1ccccn1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.5035464,3173 -214455,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)no1,0,0.21400851,14886 -214468,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n[nH]1,0,0.10752032,22333 -214469,O=C(Nc1cccc(C(=O)NC2CCCC2)c1)c1ccccc1,0,0.21950655,14521 -214483,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.112127885,22106 -214485,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.111521974,22142 -214487,O=C(NCc1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.16446905,18750 -214494,O=C(NCCCNC(=O)c1ccccn1)c1ccc(Br)cc1,0,0.24776824,12614 -214496,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1,0,0.18713602,16971 -214497,O=C(NC1CCCC1)c1cc2cc(Br)ccc2o1,0,0.29643986,9756 -214538,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.4988223,3270 -214544,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,0,0.6386304,1304 -214555,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.13588636,20748 -214556,O=C(NCc1ccc(Cl)cc1)C1CCC(=O)N(C2CC2)C1,0,0.10039609,22652 -214560,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c3c(n2)CCC3)cc1,0,0.17866528,17623 -214561,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2C)CC1,0,0.33200818,8122 -214576,Cc1cc(C)cc(OCC(=O)Nc2cnn(CCCC(=O)O)c2)c1,0,0.11385285,22026 -214587,COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)c4ccco4)c3)CC2)cc1,0,0.3096817,9120 -214601,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.07559087,23446 -214607,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.3000667,9565 -214620,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.090611674,23034 -214622,C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.0959761,22843 -214641,O=C(c1ccncc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13794173,20614 -214643,COc1cc(Cl)ccc1OCc1cc(C(=O)NC2CCc3ccccc32)no1,0,0.44428438,4482 -214649,CC(C)C(NC(=O)c1cccs1)C(=O)NC1CCCCC1,0,0.12766789,21272 -214652,O=C(CCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2F)C1,0,0.08339168,23257 -214708,Cn1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cn1,0,0.17710276,17742 -214729,COc1ccc(OCc2cc(C(=O)N(C)Cc3cnccn3)no2)c(Cl)c1,0,0.37185708,6598 -214740,O=C(CSc1nnnn1-c1cccc(O)c1)NC1CC1,0,0.14662807,20009 -214755,Cc1ncccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.11788944,21814 -214759,COc1cccc(CN2CC(C(=O)NCCCn3ccnc3C)CCC2=O)c1,0,0.13405962,20878 -214763,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCN2CCOCC2)cc(OC)c1,0,0.144441,20179 -214790,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.20746073,15380 -214811,CCCN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.1527287,19586 -214834,Cc1ccc(S[C@@H](CCN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)c2ccccc2)cc1,0,0.1675124,18502 -214837,O=C(N/N=C/c1ccc(OC(=O)c2cccc(F)c2)cc1)c1cccnc1,0,0.49340725,3377 -214841,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.29176885,9996 -214843,CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1,0,0.56109905,2237 -214848,Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(C)CC4)cc32)c1,0,0.35057503,7356 -214852,CCC1COCCS(=O)(=O)N1Cc1ccccc1C,0,0.22368552,14241 -214873,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1OC,0,0.16538458,18673 -214876,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1,0,0.12920478,21179 -214893,CC(=O)c1cccc(NC(=O)c2cc(-c3cccs3)on2)c1,0,0.40614828,5511 -214914,CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccccc21,0,0.5990883,1720 -214930,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.16156176,18967 -214932,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NC1CC1,0,0.08561955,23186 -214964,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.095759995,22856 -214967,O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.23693073,13322 -214969,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)ccc21,0,0.08338811,23258 -214984,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O,0,0.1802526,17507 -214999,Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.34790087,7464 -215003,CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1[N+](=O)[O-],0,0.44912347,4353 -215012,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])cc1C,0,0.18274651,17307 -215023,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,0,0.16557054,18659 -215026,Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.30588123,9285 -215028,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccccc2)CC1,0,0.12019366,21689 -215050,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(F)c(Cl)c1,0,0.15867026,19158 -215053,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1c[nH]c2ccccc12,0,0.1754526,17872 -215058,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1,0,0.068082355,23590 -215089,Cc1c(C(=O)NC(=S)Nc2cccnc2)cccc1[N+](=O)[O-],0,0.417039,5223 -215101,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,0,0.23708436,13307 -215143,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1,0,0.09732081,22784 -215157,O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1,0,0.14328104,20270 -215161,O=C(c1cccc(Oc2c(Cl)cccc2[N+](=O)[O-])c1)N1CCOCC1,0,0.39746258,5779 -215170,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N(C)C4CCS(=O)(=O)C4)ccc23)cc1,0,0.35419247,7213 -215173,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(O)CC3)c(Cl)cc12,0,0.24560651,12755 -215189,COc1ccc(CCNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.14690314,19988 -215209,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2)cc1,0,0.081647284,23301 -215220,O=C(c1ccco1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.2112084,15087 -215252,Cn1cnnc1SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.15084308,19712 -215269,CN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1,0,0.1616788,18958 -215275,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,0,0.18859664,16856 -215284,O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1,0,0.31472063,8880 -215310,Cc1nn(C)cc1S(=O)(=O)Nc1ncccn1,0,0.19496569,16387 -215312,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.09722368,22791 -215314,Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1Br,0,0.2892201,10128 -215319,Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.16014783,19069 -215328,Cc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20597668,15504 -215337,O=C(CCC1CCCC1)NNC(=O)c1cccc(Cl)c1,0,0.20453076,15610 -215338,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1C,0,0.22754627,13950 -215345,COc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14035442,20455 -215348,O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cccnc1,0,0.5413319,2506 -215350,Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1,0,0.45412004,4226 -215356,CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCC2)c1,0,0.14697199,19985 -215358,CCC(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCS(=O)(=O)C1,0,0.09646377,22817 -215364,CCOc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1,0,0.29800203,9684 -215368,CC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.20327742,15705 -215380,COc1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.1689013,18391 -215394,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccccc1,0,0.16537811,18674 -215404,Cc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1,0,0.48097137,3607 -215409,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.43836614,4638 -215417,CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.3866944,6100 -215438,O=C(NC(=S)Nc1ccccc1Br)C1CCCC1,0,0.4742973,3744 -215445,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,0,0.331493,8150 -215464,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18800493,16902 -215472,COc1ccccc1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21,0,0.24200839,12983 -215474,NS(=O)(=O)c1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2)cc1,0,0.33837336,7865 -215480,O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1,0,0.31862777,8696 -215485,COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.18583304,17076 -215494,O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1,0,0.40738258,5484 -215496,CCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2967112,9744 -215498,CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl,0,0.10800385,22313 -215500,COC(=O)c1sc(NC(=O)c2cc(C)on2)nc1C,0,0.38524327,6150 -215514,CCC(Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1,0,0.2710917,11152 -215519,Cc1onc(-c2ccccc2)c1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.31601137,8840 -215520,COC(=O)c1sc(NC(=O)c2c(C)noc2C)nc1C,0,0.35970977,7020 -215546,O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.24896267,12535 -215547,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc([N+](=O)[O-])cc1Cl,0,0.5071186,3104 -215551,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)Nc1ccccc1C(F)(F)F,0,0.32193616,8554 -215569,CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.43724033,4659 -215603,O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)C(=O)NCc1ccccc1,0,0.2670493,11379 -215607,COc1cc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC,0,0.67892724,924 -215622,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14816973,19894 -215629,O=C(c1ccccc1)c1ccccc1,0,0.5398971,2525 -215637,COc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,0,0.24910405,12525 -215639,C=C(C)c1ccccc1,0,0.3250429,8424 -215653,Cc1cc(C)cc(OCc2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.18381453,17225 -215661,CCOc1ccccc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.115708105,21941 -215664,Cc1ccc(C(=O)NC(C)C2CCCO2)o1,0,0.17456232,17947 -215675,CCn1ncc(S(=O)(=O)NCc2ccco2)c1C,0,0.1882981,16881 -215677,CC(Oc1ccccc1)c1nnc(SCC(=O)NC2CC2)n1C,0,0.17811455,17659 -215678,Cn1nccc1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.22019748,14473 -215683,Cc1cccc(C(C)C)c1NS(=O)(=O)c1cn(C)nc1C,0,0.33155006,8146 -215690,CCCc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.16932306,18361 -215725,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1cccnc1,0,0.19312702,16509 -215731,ClCC(Br)CBr,0,0.52120996,2845 -215743,Cc1ccc([N+](=O)[O-])cc1,0,0.27481735,10920 -215783,Cc1ccccc1CC(=O)Nc1sc(C(C)C)cc1C(=O)N1CCOCC1,0,0.22171986,14383 -215790,Cn1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.109335646,22250 -215803,O=C(NCC1CCCO1)c1cccc(Oc2ccccc2)c1,0,0.21934132,14531 -215806,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14623676,20048 -215809,O=C(c1ccc(Cl)s1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.25896078,11900 -215810,CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)s1,0,0.11160882,22139 -215826,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnc(C)n4C)C3)cc2)c1,0,0.46169207,4035 -215827,CCn1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1,0,0.1831689,17272 -215829,Cc1ccc2nc(NS(=O)(=O)c3cn(C)nc3C)sc2c1,0,0.45147744,4295 -215847,COc1ccccc1CCNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.09498446,22875 -215854,Cc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl,0,0.13275063,20960 -215936,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccc(N2C(=O)CCC2=O)c1,0,0.23618385,13358 -215938,CCC(O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.14843734,19877 -215940,CCN(Cc1ccncc1)C(=O)c1ccco1,0,0.26759222,11351 -215942,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.28097695,10570 -215953,Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccc(C#N)cc2)CC1,0,0.34363416,7637 -215956,COc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1OC,0,0.19000252,16745 -215960,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.26322153,11640 -215978,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1C,0,0.20794591,15336 -215984,CC(NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19766602,16163 -215992,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)NC1CCCCC1,0,0.17523935,17895 -215993,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.18243952,17327 -216016,O=C(OCC(=O)c1cccc2ccccc12)c1ccc(CO)cc1,0,0.27123368,11147 -216041,O=C(CCc1ccc(O)cc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.15025276,19748 -216042,O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(Br)cc1,0,0.33143386,8153 -216048,O=C(Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1)c1ccccc1Br,0,0.55562764,2306 -216062,CC(Oc1ccccc1F)C(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.05192487,23741 -216072,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1,0,0.30977502,9113 -216098,O=C(CNC(=O)c1ccco1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.24100323,13036 -216116,COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.37470922,6492 -216126,COc1ccc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc1OC,0,0.14364329,20240 -216130,CC(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.18288524,17298 -216132,Cc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(C)cc2)cc1,0,0.19179888,16611 -216135,O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc2nc[nH]c2c1,0,0.83326757,200 -216140,C/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccco1,0,0.17347686,18033 -216145,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccnc2)c1,0,0.14875317,19860 -216148,C/C(=N/NC(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1,0,0.18734679,16951 -216150,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c(C(=O)O)c1OC,0,0.13210255,21006 -216151,O=C(NNC(=O)c1ccccc1C(=O)O)c1cc2ccccc2o1,0,0.20955983,15208 -216174,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1CN1CCCCC1,0,0.4864327,3504 -216175,CC1CCN(Cc2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)CC1,0,0.31833163,8706 -216180,O=C(CN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14524247,20108 -216194,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCc2ccncc2)cc1,0,0.30906868,9138 -216205,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(COc2ccccc2)cc1,0,0.20457064,15607 -216212,CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2C(=O)C3CCCCC3C2=O)c(=O)[nH]c1=O,0,0.14659835,20015 -216224,CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.16757978,18496 -216254,COc1cc(OC)cc(C(=O)NNC(=O)C(=O)Nc2cc(OC)c(Cl)cc2OC)c1,0,0.5412027,2508 -216255,COc1cc(C(=O)NNC(=O)C2CC2)cc(OC)c1OC,0,0.14902505,19846 -216265,C/C(CC(=O)Nc1cc(Cl)ccc1C)=N\NC(=O)C(=O)N1CCCC1,0,0.13918546,20525 -216269,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccccc2F)o1,0,0.13480772,20828 -216288,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccccc2)n1,0,0.10391606,22481 -216303,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)N1CCOCC1,0,0.22621618,14052 -216306,Cc1ccccc1COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc1,0,0.49462625,3355 -216337,COc1ccccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.365773,6825 -216339,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1,0,0.52691287,2739 -216340,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.16223112,18918 -216344,C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2C1=O,0,0.20411953,15644 -216346,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.22521389,14135 -216367,O=C(OCC(=O)c1ccc(Cl)s1)c1cnccn1,0,0.1964354,16271 -216375,O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCC1,0,0.20744509,15382 -216377,COc1ccccc1C(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.14931315,19819 -216392,CCCN(CCC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.17108507,18212 -216398,N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.11187572,22119 -216404,O=C(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.133282,20919 -216420,Cc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)sc2c1,0,0.24051458,13069 -216434,O=C(COc1ccc(F)cc1Cl)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.48779938,3476 -216435,CCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1OC,0,0.09769381,22769 -216447,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1,0,0.14635633,20040 -216448,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.04597221,23771 -216469,O=C(CCN1CCOCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.120906234,21637 -216479,N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.16731499,18523 -216508,CCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OCC,0,0.15984651,19091 -216518,CCCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C,0,0.23527741,13424 -216521,O=C(Nc1ccnn1C1CCN(Cc2ccc(Cl)cc2)CC1)C1CCCC1,0,0.20890792,15268 -216535,COc1cc(C(=O)N2C[C@@H]3CCC[C@H]2C3)ccc1OC1CCN(C(C)=O)CC1,0,0.08862006,23088 -216542,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.15091461,19710 -216546,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1ccc2c(c1)CCC2,0,0.22124545,14409 -216549,O=C(CCC(=O)N1CCOCC1)NCCc1ccc(Cl)cc1Cl,0,0.081045456,23315 -216575,O=C(CCN1CCCCO1)N1CCCC(Nc2cccc(F)c2)C1,0,0.094277,22902 -216578,O=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2ccc(CO)o2)C1,0,0.5227892,2815 -216588,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.23691884,13323 -216593,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCOCC2)cc1,0,0.37339112,6531 -216608,CCOC(=O)c1ccccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.08680533,23151 -216610,O=C(Cc1ccccc1F)NNC(=O)c1ccncc1,0,0.14805911,19904 -216621,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccoc2)C1,0,0.27510923,10894 -216634,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.26570654,11475 -216639,CSc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.26581,11469 -216640,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)CC1,0,0.2624926,11684 -216642,Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2ccccc2C)no1,0,0.10638526,22382 -216665,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.27442858,10939 -216669,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1,0,0.19567908,16331 -216681,CC1(CCC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)CC1,0,0.124039285,21484 -216696,COc1cc(C)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.16501473,18703 -216702,COc1cc(C)ccc1OCc1cc(C(=O)N(C)CCCN2CCOCC2)no1,0,0.25624365,12073 -216706,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c1,0,0.15856786,19172 -216708,Cc1ccc(CN2CC(C(=O)N(C)CC(=O)Nc3cccc(F)c3)CC2=O)cc1,0,0.20393671,15656 -216714,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.1581316,19203 -216715,Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1,0,0.15910192,19134 -216720,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1N1CCCCC1,0,0.17847843,17635 -216725,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1,0,0.522022,2834 -216732,COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1C,0,0.33921182,7840 -216737,COc1cccc(OCc2cc(C(=O)N(C)CCC3CCCCO3)no2)c1,0,0.31729802,8763 -216738,Cc1cccc2[nH]c(CCNC(=O)C3CCC(=O)N(CCc4cccc(F)c4)C3)nc12,0,0.16900955,18386 -216739,CC(C)Cc1ccc(CN2CCCC(NC(=O)CCCN3CCCC3=O)C2)cc1,0,0.11252979,22087 -216752,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.23396114,13510 -216758,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1C,0,0.1210026,21631 -216764,CC1CCCN(C(=O)c2cc3ccccc3cc2O)C1,0,0.32288045,8511 -216772,Cc1ccc(NC2CCCN(C(=O)c3cn4cccc(C)c4n3)C2)cc1C,0,0.36391175,6889 -216781,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.29996985,9570 -216782,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.23818633,13229 -216783,CC(C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.065169886,23633 -216791,COc1ccc(CC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18828775,16882 -216804,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1,0,0.124465466,21457 -216811,CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.14593127,20071 -216821,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccoc2)C1,0,0.21405262,14881 -216829,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cnn(C)c3)CC2)cc1,0,0.14571719,20084 -216853,O=C(CCCn1nnnc1CN1CCOCC1)N1CCN(c2ccccc2F)CC1,0,0.11052906,22188 -216872,CCOC(=O)c1ccc(CNC(=O)c2cc(COc3ccccc3SC)on2)o1,0,0.27833173,10719 -216887,C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1,0,0.4469764,4419 -216909,CCOc1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1,0,0.32784066,8307 -216922,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc3nccnc3c2)C1,0,0.28770405,10201 -216926,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccncc3)CC2)cc1,0,0.24056308,13062 -216938,Cc1ccc(OCc2cc(C(=O)NCC(C)c3ccccc3)no2)cc1C,0,0.46032786,4063 -216945,CN(C)c1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCCC2)cc1,0,0.2914498,10025 -216951,COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1,0,0.30079183,9537 -216960,Cc1ccc(-c2csc(N(CCO)CCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.592837,1796 -216967,CCCNC(=O)CCn1cc(-c2ccc(OC)cc2)nc1-c1ccncc1,0,0.40986088,5412 -217004,COc1ccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.21878888,14559 -217019,O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCC1,0,0.18562615,17090 -217035,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.19244803,16559 -217041,COc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.13749894,20642 -217042,CC(c1ccon1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.3857731,6134 -217047,CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1,0,0.09188468,22980 -217048,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1,0,0.10218358,22567 -217050,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(C)cc2)NC(=O)NC1C,0,0.091848835,22984 -217068,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(CO)o3)CC2)cc1,0,0.22062549,14445 -217071,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccoc1,0,0.25015834,12461 -217090,COCC1CCN(C(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)C1,0,0.17784968,17680 -217097,COc1ccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2ccc(OC)cc2)cc1,0,0.3918658,5939 -217100,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1Cl,0,0.5387833,2538 -217120,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCO3)C2)CC1,0,0.1164708,21900 -217123,COCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)o1,0,0.27355313,10995 -217124,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nn1C,0,0.42893955,4873 -217134,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n1,0,0.19007726,16739 -217138,CCCCOc1c(Cl)cc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC,0,0.23493654,13448 -217139,CC(C)COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.34672365,7516 -217142,CC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.25921115,11885 -217155,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2c(CC)noc2C)C1,0,0.28024825,10610 -217157,CC1CCN(Cc2nnnn2CCCC(=O)NC(c2ccccn2)C(F)(F)F)CC1,0,0.15522315,19426 -217158,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cn[nH]c2)C1,0,0.20891847,15267 -217160,O=C1CCC(C(=O)N2CCC(CO)CC2)CN1Cc1ccc(Cl)cc1,0,0.12939844,21170 -217171,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1,1,0.523759,2798 -217190,CCN(Cc1ccncc1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.18062855,17478 -217201,Cc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.22217746,14339 -217206,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3ccccn3)C2)CC1,0,0.15502343,19439 -217211,CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1,0,0.17418918,17978 -217212,CCOC(=O)CC1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.26972118,11227 -217213,COc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccc3nc[nH]c3c2)C1,0,0.3700484,6655 -217221,COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.1405937,20436 -217239,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCN2CCCC2=O)cc1,0,0.16265626,18891 -217242,CSCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.11689649,21875 -217257,COCC1CCCN(C(=O)c2cc(COc3cccc4cccnc34)on2)C1,0,0.4664685,3909 -217267,Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)oc2c(F)cccc12,0,0.22775272,13936 -217291,COc1ccc(CCN2CC(C(=O)NCc3cccc4[nH]ccc34)CCC2=O)cc1,0,0.19173485,16615 -217296,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1,0,0.123851635,21494 -217300,O=C(NCC1CCOCC1)c1cc(COc2ccc(F)cc2F)on1,0,0.45343396,4245 -217303,CN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.076396585,23434 -217304,CSc1ccccc1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1,0,0.22913969,13833 -217306,CCN(Cc1ccncc1)C(=O)c1cc(COc2c(C)cccc2C)on1,0,0.40691227,5496 -217320,CC(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(C)c2C)CC1,0,0.14164461,20374 -217325,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ncc[nH]2)CC1,0,0.16992266,18308 -217328,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3Cl)C2)cc1,0,0.30635953,9262 -217342,CCN(Cc1ccccc1)C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.17338201,18043 -217351,COc1ccccc1CN1CC(C(=O)N(C)CCc2nc3ccc(F)cc3[nH]2)CCC1=O,0,0.15901914,19136 -217355,CCn1ncc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.15175712,19656 -217361,O=C(NCCc1nccs1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.11168402,22131 -217408,CCOc1ccc(CCNC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1,0,0.24379963,12863 -217414,Cc1nc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)sc1C,0,0.0915247,23004 -217438,COc1cc(C(=O)NC2Cc3ccccc3C2)ccc1OC1CCN(C(C)=O)CC1,0,0.23801364,13242 -217473,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)CC1,0,0.4367336,4677 -217483,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3F)CC1)OCC(=O)N2,0,0.3327589,8085 -217499,CCOc1ccccc1CN1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.23091815,13722 -217519,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.23592395,13376 -217522,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCOCC2)cc1C,0,0.13938163,20517 -217529,Cc1ccc(S(=O)(=O)NCCN=Cc2ccc(N(C)C)cc2)cc1,0,0.35036626,7366 -217530,COc1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.26208586,11703 -217534,N/C(=N\OC(=O)c1ccoc1)c1ccc(Br)cc1,0,0.22027382,14470 -217539,COc1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.2938347,9891 -217561,CC(C)OC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.14497672,20135 -217598,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(N2CCCC2=O)c1,1,0.8186851,250 -217603,O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1,0,0.12228691,21564 -217612,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.23447023,13480 -217644,COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.24516177,12782 -217653,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1,0,0.3691544,6704 -217659,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)no1,0,0.3366168,7933 -217673,COCC1CCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1,0,0.16009712,19072 -217707,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.12126494,21611 -217735,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCCN1CCCC1=O,0,0.1465287,20022 -217742,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1,0,0.4070593,5492 -217757,O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCCN1CCOCC1,0,0.5115811,3033 -217764,COc1ccc(N2CCN(C(=O)c3cc(-c4cc(OC)ccc4OC)nc4ccccc34)CC2)cc1,0,0.79279566,343 -217768,Cc1cccc(-c2cccc(NC(=O)C3CCCN(C(=O)c4ocnc4C)C3)c2)c1,0,0.37845626,6351 -217800,CCCCc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.25753164,11991 -217808,Cc1c(C(=O)NNC(=S)NCc2ccc(Cl)cc2)oc2ccccc12,0,0.49053696,3433 -217817,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cccnc2C)C1,0,0.31419805,8905 -217824,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1,0,0.34330827,7648 -217830,Cc1cccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3cccc(Br)c3)nc12,1,0.7757128,401 -217832,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C)CC1,0,0.18190028,17380 -217852,Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1cccs1,0,0.13108324,21075 -217857,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.2016478,15838 -217860,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(Cl)c1,0,0.11719508,21859 -217885,COCCCC1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.095482446,22864 -217886,O=S(=O)(NCc1cccs1)c1ccc(Br)cc1,0,0.26008064,11826 -217887,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.22328812,14274 -217890,Cc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1,0,0.41210133,5348 -217929,NS(=O)(=O)c1ccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.2537391,12221 -217943,Cc1cc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)no1,0,0.17801216,17670 -217945,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1[N+](=O)[O-],0,0.4407387,4579 -217955,O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1CO,0,0.3112702,9037 -217966,CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(c3ccc([N+](=O)[O-])cc3)CN2)cc1,0,0.3033631,9415 -217969,COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccnc1,0,0.5681601,2134 -217972,CC(C)Oc1ccc(CCNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.10489628,22431 -217974,Cc1cc(C)c(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)o1,0,0.19070931,16691 -217983,COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)CC1,0,0.16136809,18980 -218007,CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1,0,0.32235882,8541 -218017,COc1ccc(C)cc1S(=O)(=O)NC1CCCCCC1,0,0.24446206,12826 -218019,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(N4CCCCC4)cc3)ccc12,0,0.20350394,15692 -218031,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)c2)cc1,0,0.18167353,17396 -218037,Cc1ccc(OCCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.22377531,14237 -218051,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NC2CC2)C1,0,0.1496417,19796 -218061,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC,0,0.22706096,13990 -218091,CCCCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.16457354,18742 -218122,C=CCNc1nc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cs1,0,0.33445662,8018 -218129,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)c1,0,0.31417605,8907 -218130,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CC1OC(=O)c2ccccc21,0,0.24369739,12870 -218132,Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1,0,0.4222668,5059 -218133,CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.16158247,18965 -218142,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.0901431,23044 -218172,CC1CCCCC1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.14158155,20380 -218182,CCC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCCC1,0,0.18327634,17264 -218192,COc1cc2ccccc2cc1C(=O)N1CC(C)CC(C)C1,0,0.18753001,16940 -218194,N#Cc1ccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.2361987,13357 -218202,CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.15148215,19669 -218209,CCCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccc(OC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10255615,22543 -218245,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1,0,0.13422155,20870 -218258,O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16105759,19009 -218263,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cnccn1,0,0.17026745,18282 -218271,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.13891543,20544 -218278,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C,0,0.48640501,3506 -218283,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1,0,0.24765266,12619 -218284,O=C(NNC(=O)c1ccccc1C(F)(F)F)c1csc(N2CCOCC2)n1,0,0.24994387,12478 -218302,Cc1cccnc1NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.17758225,17699 -218310,O=C(OCCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1,0,0.33928004,7835 -218312,CSc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.14816064,19895 -218319,CC(NC(=O)c1cc(F)c(F)c(F)c1F)c1ccc(-n2ccnc2)cc1,0,0.33256334,8100 -218320,CCOc1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OCC,0,0.19309625,16512 -218321,COc1ccc(NS(=O)(=O)c2ccc3oc(SC(C)C(N)=O)nc3c2)cc1,0,0.32803914,8298 -218322,O=C(COC(=O)c1cccc(Br)c1)NCCNC(=O)COC(=O)c1cccc(Br)c1,0,0.20902474,15259 -218327,CC(C)c1ccc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1,0,0.17554244,17863 -218354,COc1ccc(OC)c(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c2[nH]c2ccccc23)c1,0,0.8316071,205 -218386,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccccc3)c2=N)cc1C,0,0.9393091,33 -218396,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1-c1cccs1,0,0.38893697,6028 -218399,CCc1nnc(NC(=O)CCC(=O)NCc2ccc(C)cc2)s1,0,0.22441798,14195 -218435,CSc1ncccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.16492721,18709 -218477,COCCN(CCOC)C(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.19265236,16546 -218499,C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.3308286,8187 -218504,CCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.19766897,16162 -218508,Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4ccccc4)C(C)C)c(C)c3cc2c1C,0,0.28354847,10423 -218509,O=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.3857267,6136 -218512,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21,0,0.5720038,2076 -218514,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cc(C)ccc3nc21,0,0.45551187,4185 -218515,CCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccccc3nc21,0,0.37313738,6540 -218528,CCc1cc(C(=O)N2CCN(c3ccccn3)CC2)sc1C,0,0.25621343,12076 -218534,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.36073127,6979 -218554,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1,0,0.09819785,22752 -218556,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.20266975,15759 -218563,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1,0,0.3896833,6010 -218567,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1,0,0.32255656,8527 -218571,Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.22693248,14000 -218573,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)NCC1CCC(C(=O)O)CC1,0,0.340396,7781 -218595,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.13599028,20740 -218601,COC(=O)C1CCN(C(=O)C2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)CC2)CC1,0,0.123384066,21511 -218602,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2)C(C)C)cc1,0,0.11354113,22046 -218622,CN(CC(=O)Nc1cccc(F)c1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.12860788,21224 -218626,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1=O,0,0.13460375,20845 -218630,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.97554684,5 -218634,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc12,0,0.30058405,9546 -218642,COc1ccc2c(c1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCO2,0,0.26558867,11480 -218658,CCc1c(C)c2ccc(OCC(=O)NCC3CCC(C(=O)O)CC3)c(C)c2oc1=O,0,0.23806162,13238 -218672,CCc1c(C)c2ccc(OCC(=O)NCC3CCC(C(=O)O)CC3)cc2oc1=O,0,0.21119273,15090 -218684,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)CC3)cc2oc1=O,0,0.13894983,20541 -218697,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccncc1,0,0.14649193,20030 -218702,CCCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.259853,11846 -218703,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)cc1C,0,0.17375849,18015 -218713,COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=C(OC)C1=O,0,0.17442219,17962 -218730,Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.22775984,13934 -218738,Cc1cccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)c1,0,0.46892768,3848 -218746,CC(C)[C@@H](C(=O)NCC1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.1714357,18179 -218760,CC(NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2)c1ccccc1,0,0.16889438,18392 -218769,CCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1,0,0.5493153,2402 -218772,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.18360023,17242 -218775,Cc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.41233495,5341 -218780,CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.13780336,20627 -218786,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17566222,17857 -218788,Cc1cccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)c1,0,0.28870645,10153 -218795,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1,0,0.07532003,23458 -218797,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1,0,0.74869084,525 -218800,CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1,0,0.13342051,20913 -218806,COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.7208236,654 -218808,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1cccnc1,0,0.26634508,11430 -218821,O=C(CCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cccc(Cl)c1,0,0.11172906,22128 -218830,O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCCCC2)C1,0,0.17090115,18226 -218836,CC(C)c1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.2899002,10087 -218848,CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3ccccc3nc21,0,0.44720057,4411 -218869,CC(C)[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.26255664,11682 -218875,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Cl)c1,0,0.12531742,21408 -218896,N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12,0,0.095194824,22869 -218899,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.114174984,22009 -218912,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1ccncc1,0,0.23249213,13609 -218943,CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cnccn1,0,0.15761997,19241 -218955,O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,1,0.15662962,19316 -218958,Cc1noc(C)c1CSCC(=O)Nc1nnc(CC(C)C)s1,0,0.11980849,21710 -218965,O=C(OCc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.18929116,16797 -218967,COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1,0,0.13466923,20838 -218972,CCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)ccc12,1,0.17152672,18167 -218976,CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.11375744,22030 -218989,CCC(CC)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1,0,0.3485734,7430 -218990,N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12,0,0.1291945,21180 -219016,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.10193646,22576 -219030,CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.48523283,3527 -219057,Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1,0,0.4646396,3958 -219060,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(O)c2)no1,0,0.113675475,22037 -219077,CCOc1ccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)cc1,0,0.2270564,13991 -219080,CCc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.2074027,15386 -219085,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(COc2ccccc2)cc1,0,0.28648952,10253 -219089,O=C(NC(CC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1)c1ccccc1Cl,0,0.15897155,19141 -219090,CSc1ncccc1C(=O)Nc1ccncc1,0,0.15303855,19562 -219100,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.22854054,13882 -219109,O=C(NNC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1O,1,0.49601278,3322 -219113,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C,0,0.45174143,4290 -219121,NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1,0,0.16986337,18314 -219130,COc1ccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc1OC,0,0.6036721,1666 -219132,O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(F)cc1)c1ccco1,0,0.596781,1749 -219146,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.1593875,19120 -219162,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.36316413,6907 -219165,COc1cccc(Nc2ncnc3onc(-c4ccccc4OC)c23)c1,0,0.43675864,4675 -219172,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc2ccccc2n1,0,0.39530247,5841 -219176,Cc1cccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.08813837,23101 -219179,COCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11034292,22197 -219202,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1,0,0.22272728,14309 -219203,CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1,0,0.2515227,12375 -219206,COCCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22984555,13793 -219212,CC(C)c1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.14059977,20435 -219217,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.11820198,21794 -219222,O=C(CCC(=O)N1CCCCC1)Nc1nnc(C2CCCCC2)s1,0,0.11058987,22186 -219230,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)c1,0,0.26669848,11410 -219236,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCNCC1,0,0.2623577,11691 -219243,O=C(CCNS(=O)(=O)c1ccccc1)NCCCSc1ccccc1,0,0.16310431,18851 -219249,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2N)n[nH]1,0,0.1497412,19789 -219254,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2N)n[nH]1,0,0.17876993,17613 -219263,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.40652883,5501 -219267,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCC(C(=O)O)CC1,0,0.10117863,22617 -219274,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)ccc12,0,0.3041989,9367 -219313,CC1CCCN(C(=O)C2COc3ccccc3O2)C1,0,0.20716074,15407 -219315,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1cccc(C)c1,0,0.140234,20457 -219320,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.41906205,5162 -219325,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCCCC1,0,0.06936995,23574 -219352,COc1cccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)c1,0,0.19795254,16145 -219364,CC(C)COc1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1,0,0.13982959,20492 -219381,CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)s1,0,0.19048886,16707 -219382,COc1ccc(NC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)cc1Cl,0,0.14778301,19927 -219395,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)s1,0,0.13544102,20790 -219402,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.136775,20691 -219411,CC(=O)N1CCN(C(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)CC1,0,0.6366911,1323 -219426,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1C,0,0.23775497,13262 -219434,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.1507877,19713 -219443,CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1,0,0.57758534,1990 -219445,CCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O,0,0.26474538,11526 -219458,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,0,0.9457232,25 -219459,COc1ccc(Cn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9758044,2 -219468,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(F)cccc2Cl)CC1,0,0.40315333,5591 -219473,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.19073331,16689 -219517,CC(NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.24265173,12940 -219521,CC(OC(=O)CCc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.20655753,15456 -219533,Cc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,0,0.84776914,176 -219558,CCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.15948318,19111 -219563,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1,0,0.13906324,20536 -219565,COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1,0,0.80720145,289 -219594,O=C(N/N=C/c1cccnc1)c1ccc2ccccc2c1O,0,0.48539332,3523 -219600,Cc1cccc(N2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.28872943,10152 -219602,COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O,0,0.50985307,3070 -219606,COc1ccc(N2CCN(C(=O)NC(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.38456514,6164 -219608,O=C(Nc1ccc(C(=O)Nc2ccccc2Cl)cc1)c1cccnc1,0,0.36966863,6674 -219616,Cc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1,0,0.21980534,14503 -219625,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC(C)O1,0,0.24807645,12592 -219645,Cc1c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cccc1C(=O)O,0,0.13082469,21089 -219674,O=C(NC1CCCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.17396401,18000 -219676,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F,0,0.30688366,9247 -219678,Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.15751182,19250 -219687,CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,0,0.2895559,10110 -219694,COc1cccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1,0,0.38706934,6084 -219708,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.15993811,19082 -219720,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)CC1,0,0.13995446,20477 -219722,COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1F,0,0.20617862,15484 -219732,O=C(Nc1cccnc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17182046,18149 -219740,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.1584871,19177 -219742,Cc1cc(OCC(=O)NNC(=O)c2ccncc2)cc(C)c1Cl,0,0.2575688,11987 -219745,COc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)c2ccccc12,0,0.7593585,458 -219747,O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccnc2)ccc1Cl,0,0.32535222,8407 -219751,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(C(C)C)cc2)cc1,0,0.20070113,15924 -219783,O=C(NCc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1,0,0.27548715,10870 -219796,CC1(C)C2CCC1(CS(=O)(=O)N1CCC(C(N)=O)CC1)C(=O)C2,0,0.11633372,21911 -219801,CSc1cc(C)c(OCC(=O)Nc2c(C)nn(C)c2C)c(C)c1,0,0.16711597,18540 -219809,CCOc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1,0,0.28168705,10519 -219834,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccncc1,0,0.09659961,22814 -219835,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1,0,0.07646186,23430 -219837,CSCC[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NC1CCCC1,0,0.07140121,23543 -219841,O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1,0,0.1753662,17881 -219848,CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1,0,0.20819987,15318 -219857,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1OC,0,0.24894854,12539 -219860,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.19991767,15989 -219865,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c12,0,0.3805853,6289 -219885,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ncccc3O)cc2)CC1,0,0.3188877,8683 -219888,O=C(CN1C(=O)COc2ccc(Cl)cc21)NCC1CCCO1,0,0.13021974,21127 -219929,COC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCC2,0,0.13948876,20510 -219937,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3,0,0.17346905,18034 -219959,O=C(COc1ccc2ccc(=O)oc2c1)NCCCn1ccnc1,0,0.16286106,18876 -219978,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)cc1,0,0.111955896,22116 -220021,COC(=O)c1c(NC(=O)C2CC(C)=C(C)CC2C(=O)O)sc2c1CCCCC2,0,0.39819688,5748 -220031,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1,0,0.1667156,18569 -220033,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2C2CCCCC2)cc1,0,0.19552574,16345 -220035,COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C(\C#N)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.351913,7295 -220038,COc1ccc(CCn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,0,0.9755785,4 -220044,COc1cccc(CNC(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.29605454,9776 -220067,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.21981485,14502 -220071,O=C(COc1ccc2ccc(=O)oc2c1)NCC(O)c1ccccc1,0,0.29223424,9978 -220082,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCCN4CCOCC4)ccc23)cc1,0,0.2838126,10409 -220101,CCn1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3cc(OC)ccc3OC)nc21,0,0.20925117,15242 -220106,CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(sc(=S)n2CC)c(=O)[nH]1,0,0.14629978,20044 -220116,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCn2ccccc2=O)n3C)cc1,0,0.3245315,8441 -220130,COc1cc(/C=C/C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1OC(F)F,0,0.13990858,20483 -220147,CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.14428379,20188 -220159,COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1OC,0,0.42041686,5120 -220161,C#CCOc1ccccc1/C=N/NC(=O)c1ccccc1OCc1ccccc1,0,0.6054271,1649 -220165,CCOC(=O)c1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.13488258,20821 -220166,O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1,0,0.6460172,1225 -220173,CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC2CCCO2)cc1,0,0.16061492,19038 -220191,COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1OC,0,0.11785731,21819 -220192,Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1,0,0.18223205,17355 -220195,COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1,0,0.09426735,22903 -220206,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1Cl,0,0.36596525,6817 -220213,CCN(c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1)C(C)C,0,0.16090219,19018 -220229,COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.17591926,17835 -220261,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccccc2)CC1,0,0.13445841,20856 -220272,O=C(NCc1ccncc1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.15525833,19420 -220275,O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cc(Cl)ccc2Cl)nc1,0,0.6081793,1608 -220283,COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(C)ccc3n2)cc1,0,0.5152111,2955 -220284,COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCN2CCOCC2)cc1OC,0,0.14917482,19833 -220287,COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.6930252,828 -220290,CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.30164337,9492 -220304,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,0,0.25591013,12095 -220320,COc1cc2c(cc1OC)C(C)N(C(=O)C1=NN(c3cccc(C)c3)C(=O)CC1)CC2,0,0.363341,6905 -220325,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.11732991,21850 -220327,COc1ccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.36839902,6729 -220332,O=C(NCCc1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.3144784,8890 -220333,Cc1cc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)c(=O)oc2c1,0,0.23344798,13545 -220346,CN(C)CCCNc1oc(/C=C/c2cccs2)nc1S(=O)(=O)c1ccccc1,1,0.82402927,228 -220358,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Cl,0,0.3692867,6692 -220360,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccc(O)cc1,0,0.4658995,3928 -220381,COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1OC,0,0.25189617,12346 -220393,C=CCN1C(=O)c2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2C1=O,0,0.33549076,7984 -220397,CN(C)C(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1,0,0.3028509,9438 -220410,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1ccnc1,0,0.3739536,6512 -220430,N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1,0,0.36453176,6864 -220439,Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1801044,17517 -220464,CCOC(=O)CSCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.16574937,18644 -220465,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ncccc1O,0,0.36381534,6890 -220483,COc1ccccc1OCCNC(=O)c1ccco1,0,0.2261604,14056 -220490,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1,0,0.20576933,15519 -220495,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc(Br)cc2F)c2ccccc21,0,0.33751422,7898 -220514,COc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.15948208,19112 -220522,CC(CCc1ccccc1)NC(=O)CNC(=O)c1cccs1,0,0.17469846,17937 -220524,COc1ccccc1C(=O)NCCC(=O)Nc1ncccc1C,0,0.17959172,17554 -220569,O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1cc(F)ccc1F,0,0.16238995,18909 -220570,COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.11510556,21967 -220583,O=c1[nH]c(COc2ccc(Br)cc2Cl)nc2ccccc12,0,0.5746029,2041 -220592,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-n2ccnc2)cc1,0,0.25378594,12219 -220598,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1,0,0.4294839,4858 -220602,Nc1c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.22402184,14219 -220613,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c(C)c1,0,0.41762352,5201 -220619,COc1ccc(-c2nonc2NC(=O)c2ccco2)cc1OC,0,0.28752288,10208 -220621,COc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.4982009,3281 -220626,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.20387295,15663 -220646,COc1cccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1,0,0.26690722,11393 -220648,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4c(C)cccc4s1)(C3)C2,0,0.23555174,13404 -220656,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.32895693,8259 -220709,Cc1cc(C)n2nc(CC(=O)NNC(=O)c3ccccc3Cl)nc2n1,0,0.22804922,13913 -220715,CCc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.33897036,7851 -220729,CCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.13438588,20859 -220758,COc1ccccc1CNC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1,1,0.25332925,12247 -220761,O=C(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)ccc1Cl,0,0.45299405,4255 -220767,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12,0,0.21983264,14499 -220769,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1,0,0.4000994,5691 -220771,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1Cl)C1CCCO1,0,0.11384077,22028 -220772,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.26169094,11735 -220774,Cc1coc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc12,0,0.29836792,9666 -220806,Cc1c(C)c2ccc(OCC(=O)NCCN3CCOCC3)c(C)c2oc1=O,0,0.18247199,17323 -220807,Cc1c(C)c2cc(Cl)c(OC(C)C(=O)NCCN3CCOCC3)cc2oc1=O,0,0.115676254,21944 -220821,COc1ccc2[nH]cc(CCNC(=O)COc3ccc4ccc(=O)oc4c3)c2c1,0,0.35990816,7011 -220845,Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.09097131,23021 -220846,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.084951416,23205 -220847,CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCC1=O,0,0.0568373,23705 -220904,CC(=O)Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.34287328,7669 -220920,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(O)cc1O,0,0.20442984,15619 -220921,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)cc1,0,0.12867618,21219 -220928,COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.1142626,22005 -220934,Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3,0,0.15733749,19263 -220936,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCC(O)c1ccccc1,0,0.39006543,5996 -220973,CN(C)S(=O)(=O)c1cccc(COc2ccccc2C(=O)Nc2ccccc2)c1,0,0.3526842,7264 -220992,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCC1,0,0.25512066,12136 -220993,COCCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.2584631,11938 -221001,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)F)cc1,0,0.1196289,21721 -221011,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCc1ccc(Cl)cc1Cl,0,0.11853174,21780 -221013,CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.167449,18510 -221026,Cc1cc(OC(C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.12835544,21232 -221029,Cc1c(OCC(=O)NCC2CCC(C(=O)NCCCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.1871415,16970 -221030,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1ccc2c(c1)OCCO2,0,0.2451412,12784 -221031,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1cccc(C)c1,0,0.26441863,11553 -221055,COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1,0,0.18408877,17205 -221060,C[C@H](NC(=O)c1ccccc1F)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.16980696,18321 -221078,O=C1c2ccccc2C(=O)N1CCOc1ccccc1Br,0,0.23902898,13177 -221097,CCOc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OCC,0,0.1872351,16960 -221098,COCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.29980788,9577 -221100,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cccc(OC)c3OC)c2)cc1,0,0.4211152,5101 -221111,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.22011982,14484 -221136,COc1cccc(NC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)c1,0,0.2143695,14863 -221146,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.085355975,23193 -221154,Cc1c(C)c2c(OCC(=O)N3CCC[C@H]3C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.21058685,15142 -221156,COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.101305455,22610 -221166,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)nc1,0,0.4330233,4778 -221191,CC(NC(=O)[C@H](C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)c1ccccc1,0,0.112679735,22081 -221202,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCC1,0,0.19680664,16241 -221211,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccco1,0,0.18060258,17480 -221214,O=C1CN(C(=O)NCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.20112638,15886 -221217,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.35880432,7050 -221218,O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.19983405,15996 -221231,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Br)cc1,0,0.27300867,11021 -221244,Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.1845235,17171 -221245,O=c1[nH]c(COc2ccc(Cl)cc2Cl)nc2ccccc12,0,0.5664676,2155 -221246,Cc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-],0,0.2863393,10261 -221251,COc1cccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.3142647,8901 -221264,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1Cl,0,0.15794198,19217 -221288,CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.23543103,13414 -221297,COc1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.29489493,9835 -221305,COc1ccccc1C(=O)NC1CCSc2ccccc21,0,0.24163058,13000 -221307,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12030536,21676 -221308,O=C(NC1CCSc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.2190175,14552 -221309,Cc1cccnc1NC(=O)CCc1c[nH]c2ccccc12,0,0.32272166,8520 -221320,COc1ccccc1NC(=O)Cn1c(C)nc2c(sc(=S)n2Cc2ccco2)c1=O,0,0.32572284,8397 -221337,Cc1cc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)cc(=O)oc2c1,0,0.19139446,16635 -221340,O=C(c1ccc(Br)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.27313998,11018 -221345,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.25197193,12336 -221359,Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CC1,0,0.27286914,11039 -221375,CC(NC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1)c1ccccc1,0,0.23983064,13132 -221386,Cc1cc(OC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)cc(=O)oc2c1,0,0.3128337,8976 -221395,Cc1c(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2oc1=O,0,0.24472514,12811 -221397,Cc1ccnc(SCC(=O)Nc2cc(C)on2)n1,0,0.26014805,11820 -221398,O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1,0,0.40132087,5664 -221400,CC(Sc1ncn[nH]1)C(=O)NCc1ccccc1,0,0.14111191,20401 -221457,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,1,0.19887477,16072 -221473,Cc1c(C)c2cc(Cl)c(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2oc1=O,0,0.1883459,16877 -221489,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCN3CCOCC3)ccc12,0,0.09902152,22710 -221522,COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC,0,0.39095503,5966 -221525,NC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.3220335,8550 -221546,O=C(Nc1ccccc1F)NC1CCCCCCC1,0,0.16547278,18666 -221547,COc1ccc(NC(=O)NCc2ccccn2)c(OC)c1,0,0.22039042,14462 -221550,CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.21676624,14707 -221567,C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.55712223,2288 -221578,Cc1cc(C)nc(NC(=O)Nc2ccc(F)cc2F)n1,0,0.3692974,6690 -221583,O=C(Nc1ccccc1Cl)Nn1cnnc1,0,0.18322738,17269 -221589,CCc1ccccc1NC(=O)N1CCCc2ccccc21,0,0.31354973,8937 -221590,COc1ccc(NC(=O)NN2CCN(C)CC2)cc1,0,0.26274306,11664 -221601,CC/C(=N\NC(=O)C1CCCC1)c1cccc(Br)c1,0,0.30712295,9234 -221606,COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(C)s1,0,0.8478465,175 -221617,C/C(=N/NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccncc1,0,0.34274855,7676 -221627,COc1cc(C(=O)N/N=C(\C)c2ccccn2)cc(OC)c1OC,1,0.5279443,2720 -221645,C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccncc1,0,0.3237386,8476 -221655,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1Cl,0,0.29959363,9588 -221663,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1C,0,0.3152023,8866 -221666,O=C(N/N=C\c1cccnc1)c1ccc(Br)s1,0,0.36471435,6855 -221677,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2)c1,0,0.65943927,1100 -221685,CCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,0,0.5433751,2474 -221697,O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccccc1,0,0.44972023,4338 -221698,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.4660293,3920 -221707,COc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1,0,0.72616875,623 -221732,COc1ccc(OC)c(S(=O)(=O)N/N=C\c2c[nH]c3ccccc23)c1,0,0.43614343,4687 -221736,CCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.2656588,11477 -221753,C/C(=N\NC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.28222433,10494 -221756,COCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.42011544,5131 -221768,C/C(=N\NC(=O)c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.47547093,3717 -221772,O=C(N/N=C(\c1ccccc1)c1cccnc1)c1ccc(O)cc1,0,0.5764283,2007 -221775,O=[N+]([O-])c1cccc(NC(=S)Nc2nc(-c3ccccc3Cl)cs2)c1,0,0.5891288,1847 -221791,CC(C)c1ccc(C(=O)NN2CCOCC2)cc1,0,0.20788594,15344 -221792,COc1cc(OC)cc(C(=O)NN2CCOCC2)c1,0,0.2083623,15305 -221797,CC(C)(C)OC(=O)NN=C(c1ccc(O)cc1)c1ccc(O)cc1,0,0.44205207,4550 -221800,CCCN1CCC(NC(=O)C2CCCCC2C(=O)O)CC1,0,0.18714996,16969 -221816,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCCC1,0,0.2944521,9850 -221826,N#C/C(=C\c1cc(Br)ccc1F)C(=O)NC1CC1,0,0.44537142,4451 -221832,COc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1OC,0,0.22346653,14258 -221836,COc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1,0,0.16111574,19003 -221838,COc1ccc(C)cc1NC(=O)NNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.20914851,15247 -221844,Cc1c(NC(=O)Nc2ccc(F)cc2F)c(=O)n(-c2ccccc2)n1C,0,0.16463503,18735 -221852,COc1ccccc1CNC(=O)c1oc2ccccc2c1C,0,0.30997792,9100 -221854,CC(NC(=O)c1ccco1)c1ccc2c(c1)OCO2,0,0.15414757,19492 -221864,COc1ccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)cc1,0,0.18202248,17371 -221866,CCc1ccccc1NC(=O)Nc1ccsc1C(=O)OC,0,0.25136462,12390 -221871,CCc1ccc(NC(=O)Nc2ccon2)cc1,0,0.19924934,16043 -221873,Cc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1,0,0.33265218,8095 -221881,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.19982962,15997 -221882,COc1ccc(NC(=O)N2CCCc3ccccc32)cc1OC,0,0.34400943,7624 -221890,Cc1cccc(NC(=O)N2CCCCCC2)c1,0,0.23265296,13597 -221909,Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)s1,0,0.60551447,1644 -221911,CC(C)c1cc(C(=O)N/N=C/c2ccoc2)c(O)c(C(C)C)c1,0,0.44314438,4517 -221926,CCc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.2381118,13234 -221932,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(Cl)cc1,0,0.54956824,2395 -221946,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F,0,0.25388226,12211 -221958,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1OC,0,0.28580943,10293 -221961,O=C(NCCCN1CCCC1=O)Nc1ccccc1Cl,0,0.11771087,21827 -221974,COc1ccccc1CNC(=S)NCc1ccc(F)cc1,0,0.28897423,10143 -221977,N=c1oc2ccccc2cc1C(=O)NC1CCCCCC1,0,0.30053335,9547 -222002,Cc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.1509444,19707 -222019,CCc1ccccc1NC(=O)NCc1cccnc1,0,0.1787026,17619 -222021,Cc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.21096882,15117 -222025,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)CCC2,0,0.20234902,15784 -222057,Cc1cccc(NC(=O)NCCCCc2ccccc2)c1,0,0.24136484,13012 -222080,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.2053584,15545 -222091,CCc1ccccc1NC(=O)NNS(=O)(=O)c1cc(C)ccc1C,0,0.26433071,11565 -222102,O=C(Nc1cccc(F)c1)NC1CCCc2ccccc21,0,0.19463767,16406 -222149,O=C(Nc1cccc(F)c1)NC1CCCCCCC1,0,0.20230196,15788 -222153,Cc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.23170206,13658 -222156,COc1ccc(OC)c(NC(=O)NC2CCCCCCC2)c1,0,0.17138582,18183 -222165,COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1OC,0,0.41796958,5194 -222195,Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.48096105,3608 -222208,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,0,0.39816278,5752 -222211,CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.29656616,9752 -222216,COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1COc1c(F)c(F)c(F)c(F)c1F,0,0.6404503,1282 -222232,CC(=O)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.26274785,11662 -222256,CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C(C)=O)c1C,0,0.19958112,16022 -222259,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C)s2)cc1,0,0.31330833,8950 -222271,CN1CCN(NC(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.35193297,7293 -222277,CC(C)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.21240036,15008 -222280,CCc1nnc(NC(=O)c2ccc(C)o2)s1,0,0.30119658,9515 -222282,CCOc1ccc(C(=O)NN2CCOCC2)cc1,0,0.23069127,13739 -222318,Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1C,0,0.23428416,13492 -222348,COc1nc(N)nc(N)c1NS(=O)(=O)c1ccc(C)cc1,0,0.49756065,3293 -222350,Cc1nc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)cs1,0,0.3533819,7233 -222361,COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)c(OC)c1,0,0.23016456,13774 -222362,Cn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)ccc21,0,0.81749356,255 -222371,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.34337026,7645 -222373,Cc1ccc(C(=O)O)cc1NC(=O)Nc1cccc2ccccc12,0,0.23476274,13458 -222381,COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.20985089,15185 -222384,CC(C)(CN=C1NS(=O)(=O)c2ccccc21)CNC(=O)c1ccccc1,0,0.1804072,17492 -222385,Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.19140129,16634 -222388,O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccnc1,0,0.3599983,7009 -222402,CC(C)c1ccc(C(C)NC(=S)NC2CCCCC2)cc1,0,0.37258676,6559 -222426,Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c(C)c1,0,0.46443364,3966 -222446,Cc1ccc(NC(=O)NCc2cccnc2)cc1C,0,0.23792227,13246 -222460,COc1cc(-c2c(-c3cccc(C)c3)oc3ccccc23)cc(OC)c1OC,0,0.81228936,267 -222477,Cc1cc(C#Cc2c(-c3ccccc3)n(C)c3ccccc23)ccc1F,0,0.8256723,222 -222481,Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12,0,0.44142315,4563 -222509,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NCc5ccccc5Cl)CC4)cc13)CCCC2,0,0.10191472,22577 -222529,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.15014963,19755 -222531,CCCc1nnc(NC(=O)CCC(=O)Nc2ccccc2OC)s1,0,0.18618909,17043 -222533,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccs3)nnn2-c2nonc2N)cc1,0,0.31636065,8823 -222535,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.5501621,2386 -222537,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Br,0,0.13714366,20663 -222555,O=C(/C=C\c1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O,0,0.5750679,2028 -222557,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1F,0,0.22993651,13789 -222571,CN(Cc1c(C(=O)N/N=C/c2ccccc2F)nnn1-c1nonc1N)c1ccccc1,0,0.7245782,636 -222613,Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.19830938,16124 -222614,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)cc21,0,0.15306892,19561 -222615,NC(=NCc1ccco1)NC(=O)c1ccccc1,0,0.33548293,7986 -222634,Cc1cc(OC(C)C(=O)NCc2ccncc2)c2c(C)c(C)c(=O)oc2c1,0,0.16133434,18982 -222638,Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1,0,0.3112574,9040 -222640,Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)n[nH]1,0,0.43130508,4817 -222653,COc1ccc(NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(OC)c1,0,0.1795442,17561 -222660,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.18448387,17172 -222664,Cc1c(C)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2oc1=O,0,0.18720019,16964 -222683,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.9437223,29 -222702,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.26122093,11764 -222704,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.38741532,6069 -222714,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.15793023,19219 -222720,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.42070436,5110 -222723,Cc1ccc(Cn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.97386724,6 -222742,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCCC32)C1=O,0,0.29714146,9722 -222745,COc1cc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2cc1OC,0,0.58909196,1848 -222749,COc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1OC,0,0.20762603,15363 -222750,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC4CC4)c12)OC(C)(C)CC3,0,0.1500894,19760 -222812,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.07791242,23394 -222814,O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(C(=O)O)(c2ccccc2)CC1,0,0.12781888,21266 -222825,Cn1c(CNC(=O)CCNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.07964789,23355 -222827,Cn1c(CNS(=O)(=O)c2cccc(Cl)c2)cc(=O)n(C)c1=O,0,0.17499098,17915 -222830,COc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(OC)c1,0,0.39742407,5780 -222836,Cc1coc2cc3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12,0,0.12062707,21654 -222844,Cc1cc(C)cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.19022708,16727 -222868,CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccn3)ccc12,0,0.18353607,17246 -222896,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC,0,0.3755923,6460 -222899,Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21,1,0.46746808,3884 -222900,Cc1cccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c12,0,0.40709573,5490 -222915,Cc1cc(OCC(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCC3,0,0.25787598,11973 -222932,C[C@@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2151366,14810 -222937,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1-c1cccs1,0,0.68053573,904 -222946,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,0,0.13004692,21138 -222951,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1,0,0.30842453,9167 -222981,COc1cccc(OC)c1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.3712216,6619 -222987,COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.24431442,12834 -222992,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc(F)cc1,0,0.10920579,22256 -223008,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccccc1,0,0.14633599,20041 -223015,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.14481032,20151 -223020,CCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.28283942,10463 -223039,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccc(Cl)cc3)CC2)cc1,0,0.11280008,22074 -223044,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1,0,0.15661812,19318 -223054,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.10808089,22308 -223068,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(C)CSC)CC2)cc1,0,0.16488655,18714 -223069,C=C(C)CCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.14972655,19791 -223086,CCn1c(O)c2ccc(C(=O)N=NC(=O)c3ccccc3)cc2c1O,0,0.3906261,5979 -223087,Cc1ccccc1SC1CCN(C(=O)C2CCC(=O)N(C3CC3)C2)CC1,0,0.083808206,23244 -223094,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCCCN1CCOCC1,0,0.37587753,6448 -223097,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccn[nH]3)CC2)cc1,0,0.18915857,16805 -223098,Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C,0,0.12763023,21277 -223109,CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.2366763,13337 -223118,COc1ccc(CCN2CC(C(=O)NCCc3cnn(C)c3)CCC2=O)cc1,0,0.07660848,23425 -223177,O=C1CCCN1CC(=O)N1CCCC(Nc2cccc(F)c2)C1,0,0.08221477,23288 -223190,CSc1ncccc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.14102857,20405 -223204,CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc([N+](=O)[O-])cc2)nc1C,0,0.16617648,18611 -223209,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c([N+](=O)[O-])c1,0,0.19149162,16627 -223220,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1,0,0.16766094,18490 -223221,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCCC2=O)C1,0,0.15831317,19191 -223237,Cc1ccc(NC2CCCN(C(=O)c3cccc4nccnc34)C2)cc1C,0,0.5210627,2847 -223251,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)C2(C(N)=O)CC2)C1,0,0.2049254,15579 -223256,Cc1cc(C)nc(CCNC(=O)c2cc(COc3c(C)cccc3C)on2)n1,0,0.5679261,2137 -223265,Cc1cc(C)c(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)o1,0,0.16550045,18662 -223289,CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1nccs1,0,0.21092838,15121 -223290,COCCN1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.06978225,23566 -223291,CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(CSC)o1,0,0.13156961,21040 -223324,CCOc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.42000058,5134 -223326,CC/C(Cc1ccccc1)=N/NC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.28857675,10157 -223332,Cc1nn(Cc2ccc(C(=O)N3CCCC3)o2)c(C)c1[N+](=O)[O-],0,0.21318738,14950 -223339,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12,1,0.724633,635 -223384,CC1(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)CC1,0,0.12588385,21374 -223402,Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1C,0,0.33333915,8065 -223411,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.24847701,12561 -223412,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.24740772,12633 -223417,Cc1occc1C(=O)Nc1ccccc1C#N,0,0.3799841,6315 -223424,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,0,0.3583965,7070 -223448,O=C(NC(=S)NC1CCCCC1)c1ccccc1[N+](=O)[O-],0,0.35158324,7311 -223455,CC(=O)Nc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.3635117,6897 -223462,CC(C)n1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.10608495,22392 -223466,CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)s1,0,0.15195629,19638 -223483,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1,0,0.25865036,11919 -223505,COc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.26670837,11406 -223519,Cc1ccc2nc(SCC(=O)NC3CC3)[nH]c2c1,0,0.13881981,20550 -223533,O=C(Nc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1,0,0.12000886,21700 -223573,O=S1(=O)CCOCCCN1Cc1ccc(Cl)cc1,0,0.22567944,14091 -223575,O=S1(=O)CCOCCCN1Cc1cccc(F)c1,0,0.12282869,21540 -223580,CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCCC3)cc21,0,0.6115838,1582 -223593,C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccncc1,0,0.28498363,10344 -223603,CCc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.51566315,2946 -223618,Cc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16122903,18991 -223622,S=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.5341739,2613 -223634,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1,0,0.44915873,4352 -223639,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3c(F)c(F)cc(F)c3F)c2)cc1,0,0.6805515,903 -223640,CCCOc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.3701861,6651 -223652,COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C,0,0.0934499,22930 -223657,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc32)cc1,0,0.2676077,11350 -223675,O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1,0,0.29235438,9973 -223683,COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(OC)c1,0,0.26182637,11718 -223697,COc1ccc(CNC(=O)Cn2nc(C)n3cccc3c2=O)cc1,0,0.2806746,10592 -223715,Cc1ccc(NC(=O)NCc2ccccn2)c(C)c1,0,0.18164833,17398 -223726,CCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.18583758,17075 -223732,COc1ccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1,0,0.13111451,21068 -223734,Cc1ccc(C)c(S(=O)(=O)NNC(=O)Nc2ccccc2Cl)c1,0,0.3006008,9544 -223758,COc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(C)c1,0,0.42473057,4979 -223766,CN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1,0,0.078188896,23386 -223792,O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc(C(=O)O)c1,0,0.127506,21282 -223818,CC(=O)n1cc(CO)c2ccccc21,0,0.22488192,14161 -223825,O=C(Nc1cccc(Cl)c1)c1cc2c(=O)n3ccccc3nc2s1,0,0.75800353,468 -223828,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0,0.33583105,7966 -223836,COc1ccccc1C(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.216892,14690 -223839,O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCC(O)CC1,0,0.22009936,14485 -223842,CC1CCCN(C(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)C1,0,0.17232972,18109 -223883,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1,0,0.11657126,21893 -223915,CCN(CCn1cccn1)C(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.08928684,23067 -223916,CCOC(=O)N1CCC(NC(=O)c2oc3c(F)cccc3c2C)CC1,0,0.17504236,17911 -223922,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.10343668,22497 -223934,CSc1ccccc1OCc1cc(C(=O)N(C)CCc2c(C)n[nH]c2C)no1,0,0.3654008,6835 -223936,CSc1ccccc1C(=O)NC1CCCN(c2ccc(C(F)(F)F)cn2)C1,0,0.14796613,19909 -223945,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccc(F)cc2)C1,0,0.09760264,22774 -223970,CN1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.3790443,6337 -223977,CN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,0,0.26506045,11503 -224001,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2,0,0.65680397,1131 -224014,Cc1ccc(C(=O)COC(=O)c2ccco2)cc1C,0,0.15265407,19590 -224023,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc1,0,0.41807485,5190 -224024,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1ccco1,0,0.13432275,20863 -224035,COCc1ccc(C(=O)N2CCCC(CO)(CCc3ccccc3)C2)s1,0,0.14989564,19773 -224045,O=C(CCc1ccccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.10130417,22611 -224054,CC(CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1,0,0.2329463,13577 -224067,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1,0,0.18233903,17342 -224082,COc1ccc(OCc2cc(C(=O)N[C@H]3CCCCNC3=O)no2)c(Cl)c1,0,0.4143708,5285 -224083,COc1ccccc1CN1CC(C(=O)N(C)Cc2ccc(C)o2)CCC1=O,0,0.12023114,21683 -224085,CC(C)NC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.10239202,22551 -224090,Cc1cccc(-c2nc(CNC(=O)c3ccco3)cs2)c1,0,0.19767885,16161 -224104,Cc1ccc(Cl)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.35531563,7176 -224107,O=S(=O)(NCCc1ccc(Cl)cc1)c1cccs1,0,0.275373,10879 -224112,CCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.23946747,13151 -224137,O=C(Nc1ccnn1C1CCN(Cc2ccccc2)CC1)C1CCOC1,0,0.17214552,18125 -224169,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2c(F)cccc2Cl)C1,0,0.30412507,9372 -224173,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccc(Cl)cc1,0,0.24699935,12662 -224174,COc1ccc(S(=O)(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.3177992,8736 -224178,CC(=O)c1cccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,0,0.4225173,5050 -224179,Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.29959145,9589 -224195,NC(=O)c1ccccc1NC(=O)CSC1=NCCS1,0,0.15580082,19380 -224196,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Br)s1,0,0.29371974,9894 -224207,CSc1ccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.11897124,21759 -224208,COc1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1,0,0.39370012,5879 -224224,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(Cl)c3)cc2)no1,0,0.3860981,6124 -224230,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccco2)cc1,0,0.15820111,19196 -224264,Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2cccc3cnccc23)on1,0,0.37499204,6485 -224272,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.12646443,21344 -224293,COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC,0,0.3015406,9497 -224295,CC(=O)N1CCN(C(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.090167135,23043 -224296,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OC,0,0.24643368,12706 -224307,CCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.3076875,9209 -224321,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Br)cc34)CC2)cc1,0,0.46515694,3948 -224324,C=C(C)CN(CC)C(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.2007521,15917 -224330,COc1cccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.21109253,15101 -224347,CC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.14509946,20125 -224360,COc1cccc(CC(=O)NCCCSc2ccccc2)c1,0,0.19159797,16623 -224369,COc1ccccc1CCNC(=O)c1ccc2nc[nH]c2c1,0,0.38931537,6016 -224374,O=C(Cc1ccccc1F)Nc1ccccc1N1CCCC1,0,0.22382785,14231 -224380,COc1ccc(CCN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.18722789,16961 -224381,CSCc1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1,0,0.2546674,12166 -224429,COC(=O)c1cc(OC)c(OC)cc1NC(=S)NC(=O)c1ccco1,0,0.30323553,9421 -224432,O=C(c1cccc(C(F)(F)F)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.16028295,19059 -224443,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1,0,0.13149229,21044 -224444,COc1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1OC,0,0.31444815,8891 -224449,CN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1,0,0.42603734,4947 -224477,O=C(O)C1CCCCC1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.10935548,22248 -224498,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.1120916,22108 -224506,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)sc3nc12,0,0.7510356,516 -224507,COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1,0,0.3816539,6250 -224516,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.1462745,20045 -224524,COc1ccc(OCc2nnc(SCC(=O)NC3CC3)n2C)cc1,0,0.13282336,20955 -224536,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccco3)sc2=O)c1,0,0.17584105,17841 -224555,CCn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.14021668,20460 -224560,CC(=O)c1cccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)c1,0,0.40193737,5637 -224562,O=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,0,0.17106166,18214 -224569,Cc1ccc(NC(=O)NCCCN2CCCC2=O)c(C)c1,0,0.09218455,22965 -224579,CC12CCC(C(=O)NNC(=O)c3ccccc3)(OC1=O)C2(C)C,0,0.16214556,18926 -224588,O=C(c1cccs1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.15321219,19553 -224612,COc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc(OC)c1,0,0.3494822,7399 -224613,COCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.10790672,22318 -224615,CCc1nc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)no1,0,0.06588296,23622 -224622,COc1ccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1OC,0,0.3068585,9249 -224628,Cc1ccc(C)c(OCC(=O)N2CCc3ccccc3C2)c1,0,0.2677857,11336 -224641,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CN2CCOC2=O)c1C,0,0.22533156,14124 -224649,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1,0,0.45807308,4124 -224673,COc1ccc(NC(=O)N2CCCCCC2)cc1OC,0,0.18371032,17233 -224674,COc1ccc(C(=O)NN=C2CCCC2)cc1OC,0,0.22578757,14084 -224691,Cc1cccc(C(=O)NNC(=O)C2CC2)c1,0,0.11851726,21782 -224693,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.29779658,9690 -224696,COc1ccc(/C=C/CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.2598958,11839 -224699,COCC1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1,0,0.19692647,16225 -224707,Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.3247767,8433 -224779,O=C(N/N=C/c1ccoc1)c1ccccc1,0,0.38891053,6029 -224789,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)ccc1O,0,0.7163075,681 -224792,COC(=O)c1sccc1NC(=O)Nc1cc(OC)ccc1OC,0,0.31728584,8765 -224817,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,0,0.2767979,10803 -224822,NC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1,0,0.2515352,12374 -224881,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccncc1,0,0.23841166,13216 -224892,O=S(=O)(NN1CCOCC1)c1ccc(Br)cc1,0,0.16412841,18771 -224933,CC(NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.45545626,4189 -224936,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Br)c2)CC1,0,0.17151518,18170 -224939,COc1ccccc1C(=O)NCCC(=O)N1CCCC(C(F)(F)F)C1,0,0.14516427,20115 -224946,Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1CC(=O)NCC1CCCO1,0,0.32044545,8614 -224948,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O,0,0.45330635,4250 -224956,CCOC(=O)C1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1,0,0.25148892,12381 -224967,COc1ccc(OC)c(-c2cc(C(=O)NC3CCCC3)c3ccccc3n2)c1,0,0.6590385,1105 -224979,Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.31334624,8948 -225023,COc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.21560064,14782 -225040,COCCCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.49017805,3442 -225053,CSc1ncccc1C(=O)Nc1ccc(C)cn1,0,0.23738748,13290 -225072,CCCC(C)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.11486153,21975 -225078,Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)C(C)C)cc1,0,0.10486008,22433 -225084,COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccco1,0,0.20633277,15471 -225088,COc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)N(C)C)CC3)no2)c(Cl)c1,0,0.18843757,16867 -225090,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(O)cc2)CC1,0,0.233423,13549 -225094,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCn1c(C)csc1=O,0,0.1093627,22247 -225111,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)c1,0,0.103166446,22516 -225112,CCCn1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c2ccccc2c1=O,0,0.17257307,18096 -225122,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(c4ccc(OC)cc4)(c4ccc(OC)cc4)C3=O)CC2)cc1,0,0.12158062,21603 -225137,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.18037407,17495 -225141,O=C(NNC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(F)cc1,0,0.38382334,6189 -225145,CCCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)cs1,0,0.2755364,10868 -225152,COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1,0,0.29198444,9988 -225166,COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.21098024,15115 -225174,O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.1277467,21268 -225193,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)cc1C(F)(F)F,0,0.17962253,17550 -225237,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccncc4)n3C)oc(C)c12,0,0.41604596,5245 -225240,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18369433,17234 -225287,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O,0,0.17881209,17607 -225293,CN1CCN(C(=O)c2ccccc2NC(=O)c2cccc(Cl)c2)CC1,0,0.34107897,7751 -225299,COc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.11726433,21855 -225314,COC(=O)c1cc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1OC,0,0.29067066,10063 -225343,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,0.15402512,19502 -225365,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1,0,0.15707032,19282 -225370,COc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1,0,0.37324595,6535 -225376,O=C(NNC(=O)c1ccco1)c1cccc(Br)c1,0,0.24088362,13042 -225378,O=C(O)c1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)cc1,0,0.16596894,18626 -225398,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1,0,0.10792199,22316 -225429,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.20812614,15322 -225432,CC1CN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC(C)O1,0,0.21101217,15108 -225452,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccnn1C,0,0.39603248,5820 -225472,COCCOC(=O)c1c(NC(=O)COC(=O)Cc2cccc(OC)c2)sc(C(N)=O)c1C,0,0.2033122,15702 -225525,COc1ccc(NC(=O)CN(C)C(=O)C(C)Sc2ccccc2)cc1,0,0.14925134,19825 -225535,Cc1ccnc(NC(=O)c2cccc3ccccc23)c1,0,0.5733025,2058 -225547,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.6204366,1486 -225548,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.17156999,18164 -225565,Cc1c(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.19391711,16452 -225590,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCC1,0,0.15003358,19764 -225601,CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.11026279,22202 -225624,Cc1ccc(C(=O)NCC(=O)Nc2ccncc2)s1,0,0.1586118,19162 -225626,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1C,0,0.090769894,23029 -225627,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1,0,0.3296843,8227 -225634,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.2185453,14577 -225652,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(Cl)cc1,0,0.5872929,1865 -225657,Cc1cc(C)cc(OCC(=O)Nc2nc(-c3cccnc3)cs2)c1,0,0.24128154,13017 -225662,CC(C)CCC(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.17902811,17587 -225663,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.2617429,11727 -225667,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1OC(F)F,0,0.19052415,16704 -225668,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.18326302,17265 -225669,CC(=O)NC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.104621805,22443 -225671,Nc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n[nH]1,0,0.2744171,10944 -225704,Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1,0,0.6016043,1685 -225707,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.16654156,18580 -225711,CCOc1cccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)c1,0,0.43190992,4804 -225719,COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1,0,0.1145261,21991 -225723,C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=C(OC)C1=O,0,0.20710199,15411 -225740,CC1CCC(NC(=O)CNC(=O)c2cccs2)CC1,0,0.14574818,20082 -225743,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)c(Cl)cc12,0,0.1684366,18432 -225768,Cc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C)c1,0,0.08313742,23268 -225788,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC1CCC(C(=O)O)CC1,0,0.20372327,15673 -225806,Cc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)c(C)o1,0,0.27375206,10984 -225816,O=C1C(=O)N(Cc2ccccc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.21266392,14983 -225834,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.043887276,23777 -225855,COc1cc(NC(=O)COC(=O)CCOc2ccc(C)cc2)cc(OC)c1,0,0.16390163,18791 -225863,COc1ccc(C(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)N(C)C)cc1,0,0.15285854,19573 -225876,CCC1CCCCN1CCCNC(=O)c1csc2c1CCCCC2,0,0.20077161,15916 -225923,Cc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.22447132,14190 -225924,COc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.40278986,5607 -225927,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1766153,17781 -225942,COc1ccccc1CCNC(=O)c1c(C)nn(CC(C)C)c1Cl,0,0.2702423,11201 -225945,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C#N)cc1,0,0.19765098,16165 -225949,CC1CCCC(C)N1C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12,0,0.11360302,22042 -225952,CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1,0,0.109752126,22229 -225968,Cn1cccc1C(=O)NCCc1ccc(Cl)cc1,0,0.26281506,11660 -225997,COC(=O)C1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1,0,0.20738839,15389 -226000,Cc1ccc(CN2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.2427037,12930 -226010,COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c(=O)n4ccccc4nc32)cc1,0,0.91972053,58 -226012,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCn1ccnc1,0,0.30589783,9282 -226035,O=C1CN(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.14029731,20456 -226039,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,0,0.21283537,14973 -226054,COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1,0,0.15092771,19709 -226057,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3C)CC2)c1,0,0.21675326,14709 -226073,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,0,0.13847409,20582 -226074,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2)s1,0,0.14769562,19938 -226084,CN(Cc1ccccc1)C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.13326572,20922 -226086,CCc1ccc(OCC(=O)OC(C)C(=O)NC2CC2)cc1,0,0.10245598,22549 -226105,NC(=O)c1ccccc1NC(=O)CN1CCCCCC1,0,0.15246725,19604 -226128,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1F,0,0.1269053,21320 -226139,CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.07683942,23419 -226163,COc1cc(OC)c(NC(=O)c2csc(C)c2)cc1Cl,0,0.42135406,5092 -226173,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)/C=C/c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.22194348,14360 -226184,C/C(=N\NC(=O)CNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1,1,0.2228964,14303 -226187,COc1ccc(CC(=O)NCC(=O)N=Nc2c(O)[nH]c3ccccc23)cc1,0,0.51044345,3058 -226190,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2nc(CC(=O)N3CCOCC3)sc2nc1=O,0,0.29917505,9610 -226192,Cc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.27254337,11065 -226195,COC(=O)c1c(NC(=O)C(=O)NCC2CCCO2)sc2c1CC(C)(C)OC2,0,0.12908581,21184 -226197,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccccc1,0,0.14427836,20189 -226221,COc1ccc2oc(C(=O)OCC(=O)N3CCC(C)CC3)c(C)c2c1,0,0.23366325,13525 -226223,O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09994793,22671 -226225,COCCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16913882,18376 -226244,COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1C,0,0.22184162,14369 -226247,Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c(C)c(C)c(=O)oc2c1,0,0.21587422,14767 -226267,Cc1c(C)c2c(OCC(=O)N3CCC(C(=O)NCC(C)C)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.19009835,16738 -226283,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.120676376,21648 -226296,Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c(C)c(C)c(=O)oc2c1,0,0.21703635,14680 -226304,Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.21773702,14635 -226327,COCCCNC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.053789716,23728 -226337,CCCNC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.065156266,23635 -226342,Cc1ccc2[nH]c(=O)c(CN(C)S(=O)(=O)c3cccc4nonc34)cc2c1,0,0.34239116,7692 -226343,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1ccccn1,0,0.25256735,12299 -226348,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NCCCn2ccnc2)C1=O,0,0.36671177,6797 -226349,Cc1c(OCC(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3,0,0.1911802,16657 -226350,Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.5588505,2262 -226352,COc1cc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc(OC)c1OC,1,0.49812546,3283 -226370,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.2893694,10119 -226387,CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1,0,0.3571683,7110 -226389,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC,0,0.41177276,5356 -226395,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccs3)c(=O)[nH]c12,0,0.3082834,9176 -226406,COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC,0,0.22416377,14211 -226411,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,0,0.11683017,21878 -226422,Cc1cc(C)cc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1,0,0.35050622,7359 -226449,COc1ccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c(OC)c1,0,0.1935187,16474 -226463,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1,1,0.9757435,3 -226467,CCOC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21,0,0.33724663,7906 -226470,Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)C2c2ccc(F)cc2)s1,0,0.32382485,8473 -226471,CCOc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.18207026,17363 -226474,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC2)C(C)C)cc1,0,0.08221555,23287 -226486,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc(CCO)cc1,0,0.2594167,11871 -226493,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1,0,0.2710614,11155 -226506,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2N)n[nH]1,0,0.13044076,21110 -226525,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)O,0,0.10541397,22419 -226531,Cc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.07308079,23505 -226541,C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O,0,0.16716187,18538 -226550,CCCc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.18478155,17149 -226553,COC(=O)c1c(NC(=O)C(=O)N2CCCCC2)sc2c1CC(C)(C)OC2,0,0.14313506,20279 -226570,Cc1c(C)c2c(OCC(=O)NCc3ccccn3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.2237905,14236 -226579,COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)CC2,0,0.6575969,1121 -226585,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1)C1CCCO1,0,0.1300744,21136 -226598,CCCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3,0,0.17232394,18111 -226603,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCN(Cc2ccccc2)CC1,0,0.25135636,12393 -226613,Cc1cc(OCC(=O)NCCc2ccc(Cl)cc2)c2c(C)cc(=O)oc2c1,0,0.261663,11740 -226618,Cc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.13562793,20769 -226645,CN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1,0,0.3233364,8492 -226648,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1,0,0.16252923,18899 -226661,Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2cc(Cl)c(N)c(Cl)c2)cs1,0,0.5602547,2245 -226675,COc1ccc(N2C(=NC(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.22105443,14423 -226687,Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc2c1C,0,0.2501615,12460 -226704,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)C(C)C)CC1,0,0.10325085,22511 -226717,O=C(NCc1ccccc1Cl)C1CCC(=O)N(C2CCCC2)C1,0,0.08453175,23220 -226736,COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F,0,0.18826355,16883 -226759,CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1[N+](=O)[O-],0,0.38372684,6192 -226761,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.22431616,14200 -226764,Cc1cc(C)n(C(=O)CNC(=O)c2ccccc2F)n1,0,0.12763365,21276 -226765,CCn1c(O)c(N=NC(=O)CNC(=O)c2ccccc2F)c2ccccc21,0,0.49503702,3344 -226768,O=C(CN1CCCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16934496,18359 -226775,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.1281883,21246 -226786,Cc1ccc(C(=O)c2c3ccc(N)cc3nn2CCC(N)=O)cc1,0,0.2095185,15214 -226787,OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1,0,0.46183,4030 -226808,Cc1occc1C(=O)N/N=C/C=C/c1ccc(N(C)C)cc1,1,0.67232025,981 -226831,Cc1noc(C)c1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.57910067,1974 -226832,O=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.1278636,21263 -226844,N/C(=N\OC(=O)c1ccccc1)c1ccn[nH]1,0,0.28099078,10567 -226860,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.45590946,4172 -226867,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc(C)on1)CC2,1,0.4359031,4695 -226873,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1ccc(F)cc1F,0,0.22458509,14182 -226886,O=S(=O)(Nc1ccc2ccccc2n1)c1ccccc1,0,0.4814748,3592 -226897,CC(=O)N(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.47695872,3688 -226914,CSc1nc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)nn1C,0,0.34623477,7541 -226916,Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.26988724,11218 -226927,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1OC,0,0.9036128,77 -226938,Cc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1,0,0.5845833,1896 -226959,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.1116506,22136 -226964,Cc1ccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)c(C)c1,0,0.4108697,5387 -226967,CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1,0,0.12020915,21687 -226976,O=C(C1CCCC1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.17702968,17752 -226977,N#C[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1,0,0.40173587,5646 -226978,CCOc1cc(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC,0,0.2637971,11600 -226984,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.32084256,8598 -226988,Clc1cccc(-c2noc3ncnc(Nc4ccc5c(c4)OCO5)c23)c1,0,0.42904532,4870 -226996,CCN(C(=O)c1cc2c(=O)n3ccccc3nc2n1CCCOC)C1CCCCC1,0,0.65166986,1166 -227000,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)cc1,0,0.21266113,14984 -227005,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCc1c[nH]c2ccccc12,0,0.3160634,8837 -227012,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(Cl)cc2)no1,0,0.093493916,22929 -227047,O=C(Nc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.19301932,16518 -227052,C/C(=N\O)c1noc(C)c1C(=O)Nc1nccs1,0,0.30077285,9538 -227058,COc1ccc(-c2cc(CNS(=O)(=O)c3cc(OC)ccc3OC)on2)cc1,0,0.47208416,3786 -227083,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCC(O)CC3)c([N+](=O)[O-])c2)CC1,0,0.13092667,21082 -227127,CC[C@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC,1,0.11866051,21770 -227129,CC[C@]1(c2ccccc2)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.14408289,20201 -227134,COC(=O)N1C(=O)[C@](c2ccccc2)(C(C)C)N1C(=O)OC,0,0.18989876,16751 -227177,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1,0,0.21751918,14649 -227182,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21,0,0.12806101,21254 -227184,CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.116187185,21921 -227196,CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O,0,0.7097731,719 -227205,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1,0,0.19520982,16371 -227213,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1,0,0.15206255,19630 -227217,CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.27023205,11202 -227218,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1,0,0.3216468,8566 -227260,CCOc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.30394673,9383 -227263,CCCc1c(C(=O)N/N=C/c2c(OC)ccc3ccccc23)nnn1-c1nonc1N,0,0.72825426,615 -227283,CSc1sc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)C(C)C,0,0.28427485,10379 -227331,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.25767538,11983 -227335,CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.123008355,21530 -227340,CCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18364652,17238 -227349,Cc1ccc(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)o1,0,0.26710722,11376 -227350,O=C(NC1CCSc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.24103716,13035 -227352,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.19949645,16028 -227363,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1,0,0.23502429,13438 -227373,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,0,0.13139813,21052 -227374,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.1673081,18525 -227375,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.22696984,13997 -227377,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,0,0.21735987,14656 -227387,COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,0,0.14315023,20276 -227388,Cc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C,0,0.28431365,10377 -227397,COc1ccc(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)cc1,0,0.2553936,12127 -227400,O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2,0,0.15934825,19121 -227408,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,0,0.19961438,16018 -227420,OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.3589479,7047 -227421,C/C=C/C=N\NC(=O)c1ccncc1,0,0.4547436,4211 -227426,CC(C)CCNC(=O)C(c1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.07954449,23359 -227430,CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1,0,0.09481449,22887 -227434,Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3O)cc1,0,0.21324164,14942 -227436,O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.5914181,1816 -227442,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)c(OC)c1,0,0.09862374,22729 -227447,Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)ccc1-n1cnnn1,0,0.4470847,4416 -227469,COc1ccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.17443812,17958 -227474,CCOC(=O)C1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.2560872,12087 -227484,CC(C)(C)c1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,0,0.27966738,10648 -227493,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1Cl,0,0.24270009,12931 -227495,O=C(NCCc1ccc(Cl)cc1)c1ccc2nccnc2c1,0,0.31150046,9027 -227497,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C#N)cc1,0,0.38640025,6115 -227504,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.12527859,21412 -227526,O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O,0,0.28692174,10239 -227538,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.2992544,9609 -227541,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],0,0.15795155,19216 -227576,O=C(O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1,0,0.19142345,16631 -227583,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,0,0.4797687,3633 -227589,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,0,0.21411137,14876 -227599,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12,0,0.25058308,12429 -227600,O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,0,0.21521865,14804 -227605,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.2582216,11950 -227622,FCOC(C(F)(F)F)C(F)(F)F,0,0.3161635,8831 -227633,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.35461953,7199 -227651,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,0,0.24301851,12913 -227654,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,0,0.14609815,20054 -227656,CC(=O)NCCCS(=O)(=O)[O-],0,0.21808055,14608 -227662,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,0,0.2841867,10384 -227666,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0,0.32963017,8231 -227686,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0,0.47327712,3762 -227703,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0,0.22180766,14372 -227709,Cc1c[nH]c2ccccc12,0,0.2661419,11446 -227710,Cc1c[nH]c2ccccc12,0,0.2661419,11447 -227717,C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.27324978,11012 -227825,Cc1ncc(COP(=O)(O)O)c(CN)c1O,0,0.30943254,9130 -227830,CN(C)[C@@H](Cc1ccccc1)c1ccccc1,0,0.39218977,5925 -227847,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0,0.2741837,10956 -227874,CCC(C)C(N)C(=O)O,0,0.2513877,12388 -227883,CCCCOC(=O)CC(O)(C(=O)OCCCC)C(C(C)=O)C(=O)OCCCC,0,0.1923027,16566 -227885,NC1=NC(=O)N2CC12,0,0.18741095,16946 -227929,CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.21892127,14555 -227935,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1c[nH]c2ccccc12,0,0.4184832,5180 -227958,CN1CCc2c(OCC(=O)NC3CCCCC3)cccc2C1=O,0,0.13015915,21130 -227963,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1,0,0.44065517,4582 -227971,COc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1OC,0,0.20102486,15897 -227996,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1,1,0.7017985,771 -228002,Cc1cc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)no1,0,0.24634844,12708 -228019,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)c(C)c2)c2cccnc2)CC1,0,0.22545901,14112 -228051,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1Br,0,0.19689889,16229 -228067,O=S(=O)(c1ccc(Br)cc1)N1CCN=C1SCc1cccc(F)c1,0,0.1892491,16800 -228076,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1=COCCO1,0,0.32736865,8329 -228082,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1,0,0.23882768,13189 -228107,COc1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.29169345,10001 -228132,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccccc1,0,0.10029973,22658 -228137,CC1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)CC1,0,0.07053701,23557 -228139,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NCC3CCCO3)o2)cc1,0,0.12065914,21649 -228159,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.23116095,13702 -228175,O=C1CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc3c2N1CC3,0,0.32621777,8370 -228179,COc1cccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)c1,0,0.17754166,17702 -228197,O=C(COc1ccccc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.15099111,19700 -228213,CC1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.1290704,21188 -228214,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.2532435,12252 -228223,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.30511755,9315 -228225,COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2F)CS(=O)(=O)C3)cc1,0,0.24155164,13006 -228229,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(F)c(F)c1)CS(=O)(=O)C2,0,0.24696992,12664 -228235,COCCn1ccc2c(OCC(=O)NCc3ccccc3)cccc2c1=O,0,0.392091,5929 -228254,Cc1cccc(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)c1,0,0.27162758,11118 -228257,CC1Cc2ccccc2N1Cc1cc(=O)c(OCC(=O)NCCc2ccccc2)co1,0,0.20058328,15938 -228270,COc1ccccc1NC(=O)Nc1nc(CC(=O)NCc2ccccn2)cs1,1,0.23638952,13352 -228274,Cc1ccn2c(=O)c(NC(=O)COc3ccccc3)c(C)nc2c1,0,0.25023937,12453 -228277,COc1ccc(OC)c(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c1,0,0.3837406,6190 -228279,COCCn1c(SCC(=O)N2CCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.13000244,21142 -228296,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCC1CCCO1,0,0.084110945,23233 -228317,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1Cl,0,0.2751791,10891 -228330,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.22929156,13825 -228332,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1Br,0,0.40371943,5579 -228348,CCOCCn1c(=NC(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(OC)ccc21,0,0.13091509,21083 -228355,Cn1c(SCC(=O)NC2CCCC2)nc2c(c1=O)SCC2,0,0.11077088,22179 -228357,Cc1cc(C)nc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.23060958,13742 -228387,Cc1csc2nc(O)c(C(=O)NCCCc3ccccc3)c(=O)n12,0,0.2718641,11103 -228393,Cc1ccc(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)cc1,0,0.24969965,12492 -228404,CCOC(=O)c1sc(NC(=O)C2=COCCO2)c(C#N)c1C,0,0.28900498,10139 -228406,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.389851,6003 -228424,CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.15929508,19126 -228430,COc1cc(C)ccc1NC(=O)Cc1csc(NC(=O)Nc2ccccc2OC)n1,0,0.39085403,5970 -228447,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NC1CCCC1,0,0.13634886,20720 -228450,COc1ccccc1CCN=C(N)NS(=O)(=O)c1cc(F)ccc1F,0,0.18040714,17493 -228457,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.17131743,18190 -228458,Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.20905772,15255 -228459,Cc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.28436962,10373 -228470,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1,0,0.19654623,16261 -228475,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.28273553,10468 -228476,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1c(F)cccc1F,0,0.12901054,21196 -228509,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,0,0.1116907,22130 -228527,CC(C)CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.10113171,22621 -228534,Cc1ccc2sc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nc2c1C,0,0.8672757,135 -228538,Cc1csc2nc(O)c(C(=O)NC3CCCCC3)c(=O)n12,0,0.2867486,10247 -228539,CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)nn1,0,0.57114434,2088 -228543,COCCn1ccc2c(OCC(=O)Nc3cc(OC)ccc3OC)cccc2c1=O,0,0.31873152,8689 -228573,O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NC1CCCC1,0,0.1997623,16006 -228595,Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(C)c1,0,0.23029383,13761 -228600,Cc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O,0,0.08807638,23105 -228601,COc1ccc(OC)c(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.27786118,10742 -228604,Cc1nnc2sc(SCC(=O)N3CCC(C)CC3)nn2c1=O,0,0.08562643,23184 -228608,COc1ccc(CCN=C(N)NS(=O)(=O)c2cc(F)ccc2OC)cc1,0,0.28127667,10550 -228618,COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n(N)c2=O)cc1,0,0.17205842,18129 -228646,Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1F,0,0.16726944,18529 -228668,COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)o1,0,0.67155486,987 -228674,COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1,0,0.25178456,12355 -228681,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.21480712,14829 -228684,O=C(C1=COCCO1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.61947775,1491 -228690,Cc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.39295435,5902 -228694,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.28167447,10520 -228708,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nnc2n1,0,0.16109312,19005 -228714,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccccc2)cc1,0,0.63462096,1340 -228750,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.14904244,19842 -228762,Cc1c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)n(C)c(=O)n1C,0,0.15210988,19625 -228769,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C)n(N)c2=O)cc1,0,0.19117768,16658 -228771,Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)no1,0,0.19121428,16655 -228803,CC1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)CC(C)O1,0,0.12094704,21636 -228806,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2ccccc21)C(C)C,0,0.09187788,22981 -228811,Cc1cc(C)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc2c1,0,0.5323562,2652 -228817,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)N1CCc2ccccc21,0,0.26472354,11528 -228820,N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.18509826,17130 -228843,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1,0,0.3755672,6461 -228868,COc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.21631537,14742 -228875,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2)cc1,0,0.14727908,19962 -228892,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1,0,0.120730706,21647 -228898,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC,0,0.18214515,17359 -228925,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1,0,0.11123774,22163 -228927,COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12,0,0.8515434,166 -228934,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1,0,0.35266006,7267 -228956,CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.12045776,21663 -228957,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCC1,0,0.0850392,23201 -228958,O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.16500506,18704 -228971,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.20238724,15780 -228972,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1OC,0,0.13823767,20595 -228977,CCOc1ccc(-n2ccnc(SCC(=O)NCc3cccc(OC)c3)c2=O)cc1,0,0.25193354,12341 -228979,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.14701983,19981 -228980,COc1ccccc1-n1ccnc(SCC(=O)NCc2ccccc2Cl)c1=O,0,0.19310904,16510 -228990,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)Nc1ccccc1F,0,0.2480162,12597 -229011,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)c1,0,0.19373827,16463 -229021,Cc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.60004723,1705 -229023,COc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.19949894,16027 -229031,COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.6730247,976 -229035,Cc1nnc(SCC(=O)N(C)c2ccccc2)n1-n1cccc1,0,0.097250886,22789 -229044,CN(C)CCCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.26958215,11232 -229052,COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.3698596,6663 -229073,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1,0,0.17630897,17812 -229082,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1OC,0,0.08493113,23207 -229091,CN(C)CCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.100743055,22635 -229092,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.18045886,17486 -229098,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN(C)C)cc1C,0,0.12851915,21228 -229099,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(Cl)cc2)cc1,0,0.23883401,13187 -229108,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1,0,0.16740169,18515 -229109,CCN(CC)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2,0,0.19717057,16202 -229114,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1,0,0.3659754,6816 -229115,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.18243994,17326 -229117,CCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1,0,0.19719094,16199 -229122,CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1,0,0.1716858,18158 -229126,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)c1,0,0.19540326,16356 -229140,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.6190113,1496 -229142,CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.3119602,9009 -229162,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C,0,0.24456611,12819 -229167,O=C1CC2(CCN(C(=O)COc3ccc(Cl)cc3)CC2)Oc2ccccc21,0,0.22680417,14014 -229180,O=C(NC1CC(=O)N(c2ccccc2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.15137663,19677 -229181,O=C(Cc1cccs1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.2829627,10456 -229183,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.26736593,11362 -229188,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccco1,0,0.30297437,9434 -229191,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CC3)CC2)cc1,0,0.19788323,16151 -229195,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(OC)ccc2OC)c2ccccc21,0,0.20194146,15807 -229245,Cc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2,0,0.18673103,16999 -229252,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)s2)cc1,0,0.23202914,13633 -229254,COc1ccccc1-c1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.19465461,16405 -229260,COc1ccc(C(=O)NCCS(=O)(=O)NC(C)c2ccccc2)cc1,0,0.21478459,14830 -229267,CCOc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,0,0.18288969,17297 -229281,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCCN1CCOCC1,0,0.31872854,8690 -229286,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccnc1,0,0.5632696,2190 -229290,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6838668,887 -229293,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1,0,0.59506655,1777 -229312,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1,0,0.29896557,9624 -229348,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(C)c1,0,0.2768776,10799 -229349,CN(C)CCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCCC2,0,0.1934342,16486 -229353,CCc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)cc1,0,0.20005815,15978 -229363,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2,0,0.26663592,11412 -229365,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)cc1,0,0.08149298,23306 -229374,COc1ccc(C(=O)NCCS(=O)(=O)NCC2CCCO2)cc1,0,0.198332,16120 -229377,COc1ccccc1CCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.20190345,15813 -229382,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.1696655,18332 -229395,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccnc1,0,0.43640053,4685 -229407,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)ccc1F,0,0.5371997,2560 -229409,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1,0,0.5681749,2133 -229415,O=C(NCCc1ccco1)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.6391286,1299 -229449,COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC,0,0.108270325,22301 -229460,CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)n1,0,0.18368328,17235 -229536,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.18192133,17378 -229546,CN(C(=O)C1CCCCC1)C1(C)CCS(=O)(=O)C1,0,0.24907024,12527 -229563,O=C1CC(NS(=O)(=O)c2ccccc2F)CN1c1ccc2c(c1)OCCO2,0,0.23027278,13766 -229573,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)Nc1ccc(F)cc1,0,0.14691325,19987 -229585,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1cccc(F)c1,0,0.14084832,20420 -229594,COc1ccccc1CCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,0,0.16678932,18564 -229621,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.10435204,22462 -229625,CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1,0,0.15180442,19650 -229629,CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.14851059,19871 -229631,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2,0,0.07948978,23361 -229637,CCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.5149387,2961 -229643,CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.16564256,18655 -229654,CC(C)CN(C(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.19817859,16132 -229655,CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)cc2)CC1,0,0.110222496,22203 -229683,CCOc1cc(-c2nnc(NC(=O)c3ccco3)o2)cc(OCC)c1OCC,0,0.33356297,8057 -229685,COc1cccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.17023517,18289 -229689,Cc1ccc(C)c(-c2nnc(NC(=O)COc3ccccc3)o2)c1,0,0.31718564,8775 -229702,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)c1,0,0.20695598,15419 -229722,O=C(NCCCO)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.59722525,1746 -229725,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.28076455,10587 -229737,Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.23041555,13757 -229757,CN(C(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1,0,0.16490546,18711 -229773,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.50414705,3160 -229816,CC(C(=O)Nc1nccs1)N1C(=O)c2ccccc2S1(=O)=O,0,0.22321911,14282 -229834,O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.27475986,10925 -229842,Cc1ccc(C(CNS(=O)(=O)c2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.29351163,9906 -229848,CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)CC1,0,0.21076985,15130 -229860,CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.47222272,3784 -229878,Cc1ccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc2c1,0,0.3677401,6752 -229891,Cc1ccc2nc(SCC(=O)NCc3ccco3)nc(=O)n2c1,0,0.2651472,11500 -229896,COc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.21257204,14990 -229905,COc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.19406205,16439 -229908,COc1ccc(C)cc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.38166755,6249 -229941,Cc1ccnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.21402693,14883 -229945,CN(C)CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.70671993,739 -229967,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.26649663,11421 -229970,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc([N+](=O)[O-])o1,1,0.86087227,149 -229973,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)c1OC,0,0.30992085,9106 -229977,Cc1ccn2c(=O)nc(SCC(=O)NC3CCCC3)nc2c1,0,0.23650222,13348 -229978,Cc1cccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc12,0,0.2796614,10649 -229985,Cc1ccc2nc(SCC(=O)Nc3cccc4ccccc34)nc(=O)n2c1,0,0.41355535,5302 -229990,Cc1cccn2c(=O)nc(SCC(=O)N3CCC(C)CC3)nc12,0,0.164486,18749 -229999,O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)Nc1ccccc1,0,0.19140649,16632 -230010,COc1ccc(N2CCN(C(CNC(=O)c3cccs3)c3ccco3)CC2)cc1,0,0.22456227,14185 -230016,O=C(NNc1ncnc2c1cnn2-c1ccc(F)cc1)c1ccco1,0,0.36013028,7004 -230032,CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.18393059,17216 -230035,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.23309702,13574 -230038,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1,0,0.19050819,16705 -230051,O=S(=O)(c1cccs1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.3164798,8812 -230053,O=C1CCc2cc(NS(=O)(=O)c3cc(F)ccc3F)cc3c2N1CC3,0,0.2647035,11531 -230061,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(C)(=O)=O)CC3)cc1,1,0.2634972,11624 -230075,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1,0,0.5351026,2603 -230079,CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1,0,0.45410958,4228 -230087,CC1Cc2nc(SCC(=O)N3CCOCC3)n(C)c(=O)c2S1,0,0.06113765,23669 -230089,COC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.0893086,23066 -230097,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccc(F)cc1,0,0.11363901,22041 -230107,O=C(O)/C=C/C(=O)c1ccc2c(c1)CCc1ccccc1-2,1,0.62498504,1437 -230131,Oc1ccccc1N=N/C(=N/Nc1ccccc1O)c1ccccc1,0,0.7760388,400 -230135,N#C/C(N=Nc1ccccc1O)=N\Nc1ccccc1O,0,0.737902,573 -230138,COc1cc(C(=O)/C=C/c2cccnc2)c([N+](=O)[O-])cc1OC,0,0.82533926,223 -230143,O=C1NC(c2ccccc2)=CC(c2ccccc2O)N1,0,0.3636921,6895 -230155,NC(=O)/C(N=Nc1ccccc1)=N/Nc1ccccc1,0,0.38419393,6177 -230162,Cc1c[n+]([O-])cc(C)c1Oc1ccccc1,0,0.3611399,6961 -230178,COc1cc(COC(=O)Oc2ccc(CNC(C)=O)cc2OC)c([N+](=O)[O-])cc1OC,0,0.2523477,12311 -230179,C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.18866609,16853 -230183,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.1647916,18722 -230189,[O-][n+]1c2ccccc2cc2ccccc21,1,0.45381084,4237 -230192,[O-][n+]1ccccc1SCc1ccccc1,0,0.41842076,5183 -230194,OC(c1ccccc1)(c1ccccc1)c1ncc[nH]1,0,0.3783342,6357 -230199,O=P(Oc1ccccc1)(Oc1ccccc1)C(O)c1ccccc1,0,0.5101151,3067 -230230,CC(C)(Cc1ccccc1)/[N+]([O-])=C\c1ccccc1,0,0.49991062,3247 -230239,CCCCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.40854332,5451 -230262,COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.31354466,8939 -230285,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.31678584,8797 -230287,O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.3518402,7300 -230294,Cc1cc(C)cc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.3682489,6734 -230303,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1Br,0,0.33130765,8162 -230316,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.13568637,20763 -230343,COC(=O)c1ccc2c(c1)sc(=NC(=O)CCS(=O)(=O)c1ccccc1)n2C,0,0.3904986,5984 -230357,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)ncn1,0,0.36996305,6660 -230387,CCCCN(C(=O)/C=C/c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.5195826,2871 -230395,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2)CS(=O)(=O)C3)cc1C,0,0.4205225,5114 -230396,COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1,0,0.17376855,18014 -230406,CCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)C1,0,0.3427321,7678 -230408,CCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.1751902,17900 -230418,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)c1,0,0.4023707,5621 -230438,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1OC,0,0.2517137,12359 -230444,O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCC1CCCO1,0,0.17865722,17625 -230445,CC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.1877877,16920 -230452,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,0,0.13156448,21041 -230455,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccn2)cc1C,0,0.15532708,19415 -230462,O=C(Cn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O)NCCc1ccccc1,0,0.28632405,10262 -230468,O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)c(Cl)c1,0,0.23070629,13737 -230473,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2n1,0,0.18574627,17082 -230495,COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SCC2,0,0.09486408,22884 -230515,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.36891848,6707 -230540,O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1ccccc1,0,0.13532308,20798 -230545,CCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.10505189,22427 -230548,Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1C,0,0.054285597,23723 -230550,Cc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1,0,0.22266541,14313 -230557,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1,0,0.109044515,22264 -230561,CCSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1,0,0.16810814,18453 -230592,Cc1cc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c(C)c1,0,0.29543486,9804 -230595,O=C(NCc1ccccc1F)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.48981032,3450 -230596,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccccc2)cc1,0,0.31058443,9070 -230614,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(F)c3)nn2)s1,0,0.14232178,20332 -230632,O=C(NCC(c1ccco1)N1CCc2ccccc21)C(=O)Nc1ccccc1,0,0.26467547,11536 -230675,COc1ccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)cc1,0,0.30508563,9317 -230677,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.17493112,17923 -230707,CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.08452496,23221 -230711,O=C1CC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21,0,0.2748215,10919 -230735,COC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.110510916,22189 -230753,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NC3CCCC3)co2)CC1,0,0.17029212,18279 -230754,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NCC1CCCO1,0,0.13315779,20926 -230758,CC1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)CC(C)O1,0,0.13519196,20802 -230773,Cc1c(C)n2c(SCC(=O)N3CCOCC3)nnc2[nH]c1=O,0,0.047878057,23762 -230777,COc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.29185838,9992 -230795,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccccc2)nc1C,0,0.25616747,12080 -230797,Cc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1,0,0.24192734,12987 -230801,O=C1CC(NS(=O)(=O)c2cc(F)ccc2F)CN1c1cccc(F)c1,0,0.32150313,8574 -230807,COc1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.29928535,9606 -230813,Cc1cccnc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.18680473,16995 -230815,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1,0,0.23652445,13345 -230820,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccccc1,0,0.33546972,7987 -230827,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc(O)c1,0,0.12691261,21318 -230840,O=C(O)CCCc1ccc2c(c1)CCc1ccccc1-2,0,0.36074558,6978 -230846,COc1ccc(/C=N/N2C(=O)CSC2=S)cc1Br,0,0.36999637,6657 -230884,CCOc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.2885109,10161 -230888,CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1,0,0.22320661,14283 -230894,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1,0,0.30360916,9404 -230898,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCCC1,0,0.25909108,11893 -230905,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCCC1,0,0.119038865,21753 -230920,O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1,0,0.3279797,8302 -230928,COc1ccc(C(=O)C(=O)c2ccc(OCCO)cc2)cc1,0,0.3260011,8383 -230958,CCOC(=O)C(Cc1ccccc1)C(=O)c1ccco1,0,0.21355605,14922 -230960,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2,0,0.22344962,14260 -230967,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.20153135,15850 -230998,O=C(NCCc1ccccc1)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.6412416,1274 -231010,CNC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.13124414,21059 -231013,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncc([N+](=O)[O-])s1,0,0.3451189,7585 -231038,Cc1ccc(S(=O)(=O)N(Cc2cccc(C)c2)C(=O)N2CCN(C)CC2)cc1,0,0.25324333,12253 -231054,CSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.41829607,5185 -231064,Cc1cccn2c(=O)nc(SCC(=O)N3CC(C)OC(C)C3)nc12,0,0.1420058,20352 -231068,CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.12887429,21206 -231094,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)c(F)c1,0,0.10332152,22503 -231109,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccc(F)cc1,0,0.2814399,10536 -231112,CC1C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccccc4F)cc1c32,0,0.29281485,9941 -231118,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.11915558,21744 -231124,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(=O)n(C)c1=O,0,0.15465826,19461 -231125,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.28597724,10287 -231134,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCc2ccco2)c1,0,0.68037707,906 -231135,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,0,0.3912989,5956 -231145,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1OC,0,0.08493113,23208 -231146,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(OC)c1,0,0.22537996,14118 -231159,CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,1,0.2854218,10318 -231196,Cc1ccn2c(=O)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1,0,0.15862723,19161 -231225,O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NC1CCCC1,0,0.2318173,13646 -231243,CN(C)CCCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCC2,0,0.20792134,15341 -231251,O=C(NCCS(=O)(=O)NCc1ccco1)c1ccccc1,0,0.24055964,13063 -231264,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccccc1,0,0.15469609,19457 -231265,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c(C)c1,0,0.13645796,20714 -231270,Cc1c(C)n2c(SCC(=O)N3CCC(C)CC3)nnc2[nH]c1=O,0,0.05709148,23703 -231285,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1cccc2ccccc12,0,0.5866695,1874 -231303,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.15025556,19747 -231305,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1OC,0,0.057550948,23701 -231326,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1,0,0.66238177,1071 -231327,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,0,0.38115337,6270 -231333,CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.17807235,17660 -231343,O=C(COc1ccc(Cl)cc1)NCc1n[nH]c(=O)c2ccccc12,0,0.27490744,10913 -231351,Cc1c(S(=O)(=O)N2CCC(C)CC2)c(=O)n(C)c(=O)n1C,0,0.09619042,22832 -231356,Cn1cc(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c1=O,0,0.054774806,23721 -231358,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,0,0.2315094,13680 -231367,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1OC,0,0.22732991,13969 -231384,COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.19950889,16026 -231386,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.153858,19516 -231392,Cc1cc(NC(=O)CSc2nc(-c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.122657366,21549 -231404,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.08028434,23337 -231414,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1854667,17102 -231433,Cc1cc(C)cc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c1,0,0.26771155,11343 -231437,Cc1ccn2c(=O)nc(SCC(=O)NCCc3ccccc3)nc2c1,0,0.1816223,17400 -231455,COc1ccccc1-c1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.2855031,10309 -231474,COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.1876911,16927 -231475,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)C1,0,0.19629888,16280 -231486,COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.4435754,4500 -231493,CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)cc1c32,0,0.33924875,7837 -231497,Cc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,0,0.70271146,765 -231515,CCOC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.14158821,20378 -231523,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)C1CCCCC1,0,0.2847784,10351 -231534,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1,0,0.10397342,22479 -231561,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccc2)cc1,1,0.6727935,978 -231565,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccccc1,0,0.20755094,15371 -231567,COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1,0,0.5966358,1750 -231568,O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccco1,0,0.17334692,18048 -231575,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1,0,0.24138646,13010 -231581,CCN(c1cccc(C)c1)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.40942028,5430 -231591,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.18455921,17164 -231613,COc1cccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.21797904,14616 -231634,Cc1csc2nc(O)c(C(=O)NCC3CCCO3)c(=O)n12,0,0.17218494,18119 -231635,Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12,0,0.23862016,13201 -231656,Cn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c(c1=O)SCC2,0,0.112931505,22068 -231664,COCCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.067813195,23596 -231677,C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O,0,0.36158878,6950 -231684,COc1ccccc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21,0,0.19178145,16612 -231690,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1cccc(F)c1,0,0.156456,19328 -231712,C[C@@H]1CC(=O)[C@H]2CC(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO,0,0.3982903,5745 -231714,C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO,0,0.3651189,6842 -231718,COC(=O)C1(C)NCCc2c1[nH]c1ccccc21,0,0.3082107,9178 -231739,COCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09208262,22970 -231755,Cc1ccnc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c1,0,0.31618547,8830 -231758,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(F)cc1,0,0.15301262,19565 -231767,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.23848292,13212 -231776,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14841707,19878 -231795,O=C(COC(=O)c1ccccc1NCCO)NCCC1=CCCCC1,0,0.1483391,19880 -231796,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)NCc1ccccc1,0,0.20127957,15868 -231797,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.32405603,8463 -231811,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.16484256,18719 -231817,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.2325508,13601 -231824,CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2C1=O,0,0.08730273,23139 -231837,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)Cc2cccs2)c(C)c1,0,0.18622966,17036 -231840,O=C(CN1CCN(Cc2ccccc2)CC1)NNC(=O)c1ccc(Cl)cc1,0,0.23161173,13669 -231858,Cc1ccc(N)cc1O,0,0.35123706,7327 -231863,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.3922502,5920 -231866,COc1cccc(CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)c1OC,0,0.056624413,23708 -231867,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C,0,0.17672488,17776 -231874,Cc1c(C(=O)NCCCN2CCCC2=O)oc2c(Cl)cccc12,0,0.2728122,11044 -231909,COc1ccccc1CCNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.21107206,15103 -231919,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(F)cc1,0,0.12331508,21514 -231924,CC(=O)c1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1,0,0.31598154,8845 -231962,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.13609493,20732 -231970,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)nc2)cs1,0,0.2616609,11741 -231973,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1,0,0.37211245,6581 -231994,CCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.12786289,21264 -232009,CCOc1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.17796116,17673 -232018,CC(CC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.17514373,17906 -232026,COc1ccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.37938,6326 -232031,CCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.13495184,20819 -232054,CCc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.27127904,11146 -232074,Cc1cc(C)n2nc(SC(C)C(=O)NC3CCCCC3C)nc2n1,0,0.14404204,20206 -232075,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(F)cc1,0,0.24541923,12768 -232077,COc1ccc(CC(=O)Oc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.19170024,16617 -232078,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.23352319,13539 -232092,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)Cc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10710828,22348 -232095,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.21239671,15009 -232100,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1,0,0.269886,11219 -232110,CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.05134774,23745 -232122,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.35859644,7061 -232127,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.2627466,11663 -232141,CSCCC(NC(=O)c1ccco1)C(=O)N1CCC(C(N)=O)CC1,0,0.07088509,23548 -232156,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.15517774,19430 -232185,CC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1-c1ccccc1,0,0.26655176,11416 -232190,CCCOc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.15180619,19649 -232193,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCCC1,0,0.14778285,19928 -232201,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.14379674,20226 -232210,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1C1CC1,0,0.11136525,22157 -232211,Cc1csc(=O)n1CCC(=O)OCc1nnc(-c2ccccc2)o1,0,0.15022336,19750 -232212,O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccco1,0,0.24805956,12593 -232229,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1,0,0.25251284,12301 -232231,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.15566567,19389 -232236,O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NCCN1CCOCC1,0,0.13945453,20515 -232245,COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.08862084,23087 -232249,Cc1c(C(=O)N2CCC2)oc2ccc(Br)cc12,0,0.4014641,5659 -232260,O=C(COC(=O)c1ccccc1NCCO)NCc1cccs1,0,0.16635405,18594 -232282,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3cccc(Cl)c3)cc2)CC1,0,0.23021376,13771 -232292,O=C(COC(=O)C1=COCCO1)Nc1ncc(Cl)cc1Cl,0,0.15172327,19658 -232301,CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.08781194,23114 -232304,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccc(Br)cc2)c1,0,0.45827922,4120 -232307,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.46622804,3914 -232331,CC(=O)Nc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.24044956,13076 -232338,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1=COCCO1,0,0.14569592,20086 -232370,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1,0,0.18807235,16897 -232371,CCC(C)n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.2862085,10269 -232378,O=C(Nc1ccccc1N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.31223515,8999 -232386,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.1520964,19627 -232391,COc1cccc(CNC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.18868525,16849 -232395,CCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)sc1C,0,0.2560931,12086 -232396,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCOc1ccc(C)cc1,0,0.29698485,9728 -232402,N#CC1(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCCCC1,0,0.14199165,20353 -232408,Cc1cc(C)n2nc(SCC(=O)N(C)C3CCCCC3)nc2n1,0,0.109172024,22257 -232409,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O,0,0.5025336,3196 -232413,COc1ccccc1C(=O)NCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19718513,16201 -232415,COc1ccc(CC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC,0,0.21485223,14827 -232438,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CC,0,0.20911379,15251 -232445,O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18849999,16864 -232451,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.17314027,18061 -232459,CCOc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,1,0.20491603,15582 -232466,COc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1,0,0.28353462,10424 -232470,O=C(COC(=O)C1CCC1)c1c[nH]c2ccccc12,0,0.16392706,18788 -232476,CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.124893576,21438 -232512,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(Br)s1,0,0.5419058,2496 -232517,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.102269635,22562 -232529,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC1)CS2,0,0.122722454,21548 -232530,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.14604943,20060 -232543,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.13514969,20806 -232562,CC1Sc2ccc(C(=O)Nc3ccccc3OC(F)F)cc2NC1=O,0,0.4080279,5467 -232575,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.24127184,13018 -232580,COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)c1,0,0.3474942,7480 -232588,Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1,0,0.16019288,19064 -232591,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2270087,13994 -232593,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccc(Cl)cc1)C(C)C,0,0.25788417,11972 -232613,COc1ccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc1,0,0.22179928,14374 -232617,CC(NCC(=O)NC(=O)NC1CCCC1)c1ccc(Cl)cc1Cl,0,0.25561062,12112 -232638,Cc1c(C(=O)NCC(c2ccco2)N(C)C)oc2c(Cl)cccc12,0,0.36631092,6808 -232657,CCN(CC)C(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1,0,0.17448315,17953 -232678,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.20567878,15525 -232684,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.088369854,23095 -232692,Cc1c(NC(=O)C(C)Oc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.10371848,22488 -232696,CC(C)CCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12284475,21537 -232697,Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc([N+](=O)[O-])cc2)no1,0,0.099109106,22706 -232700,Cc1ccc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.10611211,22391 -232702,Cc1ccccc1OCC(=O)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.28038684,10603 -232705,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1,0,0.105652586,22408 -232706,Cc1ccc(C)c(OCC(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.23499903,13441 -232722,COc1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.16067708,19033 -232731,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(Br)cc1,0,0.1634465,18815 -232734,COc1ccccc1CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.20943439,15216 -232749,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1,0,0.37976667,6317 -232766,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)cc1,0,0.1710985,18211 -232770,O=C(NNC(=O)C1CCC1)c1ccccc1F,0,0.10219045,22566 -232776,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=COCCO1,0,0.17744254,17711 -232793,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.20084897,15910 -232811,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.2251974,14137 -232824,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.2139421,14890 -232830,O=C(OCC(=O)N1CCCC1=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.15071644,19723 -232839,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnnn3-c3ccc(O)cc3)oc(C)c12,0,0.4284013,4886 -232843,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.20738895,15387 -232847,COc1ccc2oc(C(=O)NCCc3ccccc3)c(C)c2c1,0,0.44198886,4551 -232861,Cc1ccc(NC(=O)CNC(=O)c2ccc(Br)o2)nc1,0,0.23975891,13137 -232873,CSc1nnc(SCC(=O)NC(=O)c2ccccc2)s1,0,0.20673299,15442 -232885,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O,0,0.15004052,19763 -232898,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CCOc2ccc(C)cc2)c1,0,0.2179113,14622 -232907,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4cccc(C(F)(F)F)c4)CC3)c2c1C,0,0.18996629,16748 -232917,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.18382831,17224 -232918,COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.2614059,11753 -232921,Cc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)no1,0,0.38320902,6203 -232928,COc1ccccc1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.13199256,21016 -232931,Cc1cc(C)c(OCC(=O)OCC(=O)NCc2cccs2)c(C)c1,0,0.101914525,22578 -232935,O=C(NCC1CCCO1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.18222713,17357 -232938,COc1ccc(CC(=O)Oc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17464721,17940 -232944,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.11223484,22099 -232952,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.34736145,7487 -232965,CCOc1ccc(OCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.10934199,22249 -232975,Cc1cc(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)n1C1CC1,0,0.2810694,10563 -232976,Cc1ccc(NC(=O)CNC(=O)c2cccs2)c(O)c1,0,0.2088791,15273 -232978,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.18665186,17002 -232991,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0,0.16614293,18615 -232997,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CC(C)OC(C)C3)c2)c1,0,0.13564847,20768 -232998,O=C(COC(=O)C1=COCCO1)Nc1c(F)cccc1F,0,0.12515002,21420 -233024,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1,0,0.13417228,20873 -233028,O=C(CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)s1,0,0.18051794,17483 -233034,CCOC(=O)C1=C(COC(=O)COc2cc(C)ccc2C)NC(=O)NC1C,0,0.18438414,17180 -233051,Cc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1C,0,0.3142755,8899 -233054,CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCCC1,0,0.41295338,5317 -233071,CC(Sc1nccn1C)C(=O)Nc1ccc(Cl)cn1,0,0.1715187,18169 -233083,CCOc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.15669818,19311 -233146,CC1CCCC(NC(=O)c2ccc3c(c2)OCO3)C1C,0,0.19659299,16256 -233155,CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C1CCS(=O)(=O)C1,0,0.111643896,22137 -233156,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1,0,0.26769307,11345 -233162,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.27085578,11164 -233172,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1,0,0.1755637,17862 -233186,Cc1ccc(OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(Br)c1,0,0.377667,6385 -233190,COCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12619434,21361 -233201,Cc1c(C(=O)Nc2ccccn2)oc2ccc(Br)cc12,0,0.51842487,2899 -233204,COc1cccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1,0,0.33366135,8052 -233206,CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccn3)cc2C1=O,0,0.14067777,20429 -233209,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1,0,0.34752107,7478 -233210,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCC1,0,0.17520219,17899 -233225,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCC1,0,0.2048631,15584 -233286,CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.1679986,18465 -233297,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.20280825,15744 -233301,CCCC(C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.20985281,15184 -233305,Cc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)c(C)c1,0,0.1466146,20013 -233326,O=C(COC(=O)c1cc(Cl)ccc1O)c1ccc2c(c1)OCO2,0,0.33713317,7907 -233353,Cc1ccc(C)c(OCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.2381873,13228 -233358,CCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.15209207,19628 -233376,COc1ccc(-c2cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c3ccccc3n2)cc1,0,0.67892784,923 -233379,O=C(Cn1c(=O)cnc2ccccc21)NC1CCC(O)CC1,0,0.11786817,21818 -233380,COCCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.158724,19155 -233394,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1,0,0.35395816,7219 -233399,Cc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)n1,0,0.2709791,11159 -233406,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.22340873,14264 -233407,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)o3)c2)cc1,0,0.2561579,12081 -233419,CC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.47763097,3679 -233468,CC(C)Cn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21,0,0.19278356,16536 -233469,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.22296952,14299 -233483,CCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.15714324,19276 -233491,Cc1cccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1,0,0.34276634,7675 -233493,Cc1cc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)cc1Br,0,0.09855999,22732 -233515,COc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1C,0,0.19285972,16530 -233555,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)CC2OC(=O)c3ccccc32)c1,0,0.36585203,6822 -233556,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(F)c2)CC1,0,0.30259743,9448 -233562,Cc1ccc(C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.12990896,21146 -233571,O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1F,0,0.25661916,12041 -233579,CC1CC(C)CN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)C1,0,0.06139933,23666 -233580,Cc1nn(CC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.1316832,21034 -233592,COc1ccccc1C(=O)NCCC(=O)N1CCN(C(C)=O)CC1,0,0.09122599,23012 -233617,COc1ccc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1,0,0.53063256,2670 -233618,COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.27394158,10976 -233619,COc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1,0,0.5914093,1817 -233665,Cc1ccc(C)c(OCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.39062756,5978 -233678,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OCC,0,0.4173887,5209 -233695,COc1cc(C=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.44349498,4505 -233712,COc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(OC)c1,0,0.26821044,11308 -233726,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1,0,0.3715747,6609 -233747,Cc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.19022831,16724 -233749,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15760155,19242 -233782,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1,0,0.24651006,12697 -233783,Cc1cccc(OCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.21259923,14989 -233806,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.19659758,16255 -233807,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2cccs2)c(=O)[nH]c1=O,0,0.13927282,20522 -233817,O=C(c1ccccc1)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.25929758,11881 -233820,COCCN(C(=O)CSc1nnc(-c2ccccc2OC)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18213661,17360 -233822,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O,0,0.2547485,12161 -233828,COc1ccc2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1,0,0.39040473,5988 -233838,O=C(OCCCOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1,0,0.61454916,1548 -233840,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccccc1,0,0.08966752,23055 -233853,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c2c1,0,0.45361295,4240 -233855,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C,0,0.13258216,20965 -233866,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1Cl,0,0.29440263,9855 -233872,O=C(COC(=O)C1(c2ccccc2)CC1)NNC(=O)c1ccccc1,0,0.18617724,17048 -233881,CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)=O)cc2)NC(=O)NC1C,0,0.12657154,21338 -233883,CCCOc1ccccc1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.39810345,5754 -233886,CCCCn1c(N)c(N(CC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.33910897,7846 -233915,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(F)cc1,0,0.17012046,18297 -233925,Cc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1C,0,0.13003036,21139 -233932,O=C(COC(=O)c1cc2c(s1)CCCCC2)NC1CCS(=O)(=O)C1,0,0.13466279,20839 -233939,Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.18287653,17300 -233942,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.25326854,12251 -233952,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCOc1ccccc1C,0,0.234324,13489 -233970,Cc1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)n1,0,0.1845546,17166 -233986,CC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C#N)c1,0,0.2600597,11829 -233996,Nc1c(Cl)cc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1Cl,0,0.6790183,920 -234001,Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.11694911,21870 -234018,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1,0,0.14339857,20262 -234021,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NC(=O)c1ccccc1,0,0.27536726,10880 -234024,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.3554561,7168 -234037,CC1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.13080007,21091 -234044,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.2535945,12233 -234070,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.30842194,9170 -234071,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sccc2C)CC1,0,0.32753763,8318 -234072,CCc1cccc(C)c1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14163785,20375 -234096,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.08472869,23213 -234097,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCc1c(C)noc1C,0,0.24524872,12775 -234100,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCCC1,0,0.11220482,22100 -234101,CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1cccc(SC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08443044,23223 -234102,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nccn1C,0,0.08862264,23086 -234103,COc1ccc2oc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c(C)c2c1,0,0.24794121,12603 -234106,COCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19184096,16609 -234117,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccccc2)o1,0,0.16482809,18720 -234119,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1,0,0.4811137,3602 -234120,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2ccccc2c1,0,0.29250783,9962 -234127,CCc1ccc(C(=O)NNC(=O)c2c(CC)noc2C)cc1,0,0.24126737,13020 -234130,COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.275652,10861 -234134,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1,0,0.19842543,16115 -234138,O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(Br)c1,0,0.15639478,19336 -234139,CCCCCN(C(=O)CCC(=O)OCCOc1ccc(OCC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.108136706,22305 -234176,N#CC1(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CCCCC1,0,0.14232798,20329 -234179,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1C,0,0.07757042,23404 -234185,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.20201139,15804 -234205,CCN(C(=O)COC(=O)c1cnc(C)cn1)C1CCS(=O)(=O)C1,0,0.14079504,20425 -234207,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1,0,0.15991531,19083 -234214,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc2c(c1)CCC2,0,0.21928099,14534 -234217,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)N2CCOCC2)cc1,0,0.24831726,12575 -234219,CCOC(=O)C1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1,0,0.17180271,18152 -234305,O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1,0,0.27616847,10839 -234308,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1c(C)noc1C,0,0.26038677,11809 -234320,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24249402,12952 -234322,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.31396872,8917 -234336,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CSCc3c(C)noc3C)cc2)cc1C,0,0.30591422,9280 -234345,O=C(COC(=O)CSc1ccc(Br)cc1)NCc1ccco1,0,0.11835344,21789 -234355,O=C(CSc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.17438538,17965 -234360,COc1ccccc1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.17175084,18154 -234384,CCOC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C(=O)N(C)C)c1C,0,0.23946792,13150 -234386,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.0750786,23463 -234388,COc1ccc2oc(C(=O)NC3(C)CCS(=O)(=O)C3)c(C)c2c1,0,0.32635352,8360 -234400,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.19012265,16735 -234412,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1OCC,0,0.12133082,21608 -234415,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.23053099,13750 -234416,O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(Br)cc1,0,0.17174035,18155 -234417,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.19681545,16239 -234421,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C(=O)N(C)C)c1C,0,0.21281934,14974 -234434,CC1CCCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1,0,0.072367534,23518 -234435,CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1,0,0.09375491,22920 -234450,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.18912141,16807 -234454,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.2518523,12352 -234468,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccccc2F)c1,0,0.1674251,18512 -234476,CC(C)CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16212721,18928 -234498,CC1CCC(=NNC(=O)c2ccccc2-n2cccc2)CC1,0,0.32878888,8266 -234505,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CSC2(C)CCC(=O)N12,0,0.10075746,22631 -234529,CCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1,0,0.43142557,4815 -234532,CCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06042831,23678 -234536,O=C(CCC1CCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,1,0.15345663,19538 -234539,CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)[nH]c1=O,0,0.20421141,15637 -234558,COCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08818983,23099 -234585,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.1642931,18757 -234594,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.16690508,18558 -234625,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.21061336,15141 -234633,COc1ccc(OC)c(CN2CCN(C(=O)CCC(=O)c3cccs3)CC2)c1,0,0.12437795,21463 -234641,Cn1ccsc1=NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19608334,16300 -234644,Cc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1O,0,0.1973204,16191 -234649,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)C1=O,0,0.2374483,13277 -234668,C/C=C/c1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.2685164,11288 -234671,CCc1noc(C)c1C(=O)Nc1nc2c(C)cc(C)cc2s1,0,0.51234734,3018 -234676,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NC1CCCCC1,0,0.09048536,23037 -234681,Cc1ccc(NC(=O)C2CC2C)cc1S(=O)(=O)N1CCOCC1,0,0.1820446,17367 -234682,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16979593,18322 -234688,Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19336352,16494 -234691,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2ccccc2cc1O,0,0.43084565,4825 -234698,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCn1c(C)csc1=O,0,0.12288005,21535 -234710,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)c1,0,0.2790689,10682 -234711,CCc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.244887,12796 -234712,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c(=O)[nH]c1=O,0,0.31015077,9092 -234722,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(O)c(Cl)c2)c1,0,0.32238436,8539 -234737,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OCC,0,0.17126098,18197 -234749,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)ccc2Cl)cc1,0,0.24707274,12655 -234753,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.23355839,13535 -234786,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl,0,0.15010187,19758 -234808,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCOCC2)cc1,0,0.26773497,11341 -234812,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O,0,0.15592179,19373 -234817,CC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1445602,20172 -234828,Cc1cc(C)c(NC(=O)CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1,0,0.38925165,6018 -234835,COc1ccccc1C(=O)NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.23351541,13540 -234842,Cc1c(C(=O)N2CCCCC2)oc2ccc(Br)cc12,0,0.37302047,6543 -234849,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1OC,0,0.214303,14865 -234858,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)o1,0,0.23992431,13120 -234862,Cc1ccc(C)c(OCCC(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.27811572,10730 -234889,CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCOCC1,0,0.1699782,18306 -234892,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5367628,2569 -234903,CCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.07660801,23426 -234906,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)[nH]c1=O,0,0.14435612,20185 -234916,CC1CCc2c(sc3ncnc(SC(C)C(=O)NCC4CCCO4)c23)C1,0,0.21471286,14835 -234946,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.30592507,9279 -234947,CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1F,0,0.2009078,15906 -234967,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.38462004,6162 -234984,O=C(COc1ccc(C(=O)NCC2CCCO2)cc1)Nc1cccc(C(F)(F)F)c1,0,0.08892437,23076 -234995,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccccc2C)sc(C(=O)NC)c1C,0,0.20326263,15708 -234998,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.14483044,20148 -235023,O=C(COC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1,0,0.32301688,8505 -235038,Cc1ccc(SCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C,0,0.27989206,10630 -235050,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1,1,0.16312116,18848 -235054,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3cc(C)oc3C)C2=O)cc1,0,0.21165463,15050 -235061,COc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1OC,0,0.1354797,20783 -235110,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(F)c(F)c3)C(=O)C2C)cc1,0,0.14300095,20284 -235125,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)c2c1C,0,0.5239274,2791 -235135,CC1CCN(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.1455577,20094 -235154,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.29065725,10065 -235169,O=C(NCC(c1ccco1)N1CCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.27052736,11183 -235172,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc[nH]1,0,0.12950376,21162 -235184,O=C(/C=C/c1ccccc1)OCC(=O)c1ccc[nH]1,0,0.24876732,12547 -235189,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.19663249,16252 -235196,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2F)c1,0,0.2574116,11995 -235199,COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1,0,0.13617821,20726 -235213,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1,0,0.2489528,12538 -235230,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccccc1)CS2,0,0.10949184,22238 -235231,CC1CC(C)CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1,0,0.2813859,10542 -235235,CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2ccc(C)cc2)cc1OCC,0,0.19028276,16721 -235258,Cc1ccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.15645489,19329 -235259,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(Cl)cc1,1,0.16062452,19035 -235260,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2Cl)cc1OCC,0,0.17593583,17833 -235272,CC(C)COc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.09333749,22933 -235274,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28331164,10437 -235275,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.25729766,12000 -235279,CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)NCc1ccccc1,0,0.14418189,20193 -235284,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.22185558,14368 -235314,C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC)cc2OC)cs1,0,0.20280068,15745 -235322,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.16648807,18584 -235343,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1OC(F)F,0,0.3421024,7709 -235347,CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09527089,22867 -235355,O=C(Nc1ccccc1N1CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.16488124,18715 -235367,CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccnc3)no2)(C(=O)O)CC1,0,0.09169989,22997 -235374,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(Cl)c2)NC(=O)NC1C,0,0.32686803,8348 -235393,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC1CCCO1,0,0.17586657,17840 -235407,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1,0,0.20030908,15957 -235409,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(F)cc(F)c1,0,0.3976751,5773 -235419,COCCN(C(=O)COC(=O)c1cc(C)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15278529,19575 -235420,COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,0,0.2391755,13167 -235430,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2ccc(C)cc2)on1,0,0.21116468,15096 -235436,COCCN(C(=O)COC(=O)c1cnc(C)cn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14254346,20314 -235437,CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.15985894,19089 -235439,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CC1,0,0.19193965,16599 -235446,COc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc(OC)c1,0,0.08278387,23278 -235473,CCCCC1CCC(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.09693709,22804 -235486,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1C,0,0.3020974,9472 -235504,O=C(OCC(=O)N1CCCc2ccccc21)c1c(F)cccc1F,0,0.17126343,18196 -235516,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O,0,0.19487259,16389 -235521,Nc1nnc(SCC(=O)Nc2cc(F)ccc2F)s1,0,0.17807038,17662 -235523,CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)NC)c1C,0,0.20836484,15304 -235532,COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1C,0,0.2652213,11498 -235538,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCS(=O)(=O)C1,0,0.102538764,22544 -235550,CC(C)Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc(O)cc1=O,0,0.28568995,10299 -235555,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncs1,0,0.21076241,15134 -235568,Cc1cccnc1NC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.19022849,16723 -235587,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.07500211,23466 -235588,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccccc3)CC2)c(C)c1,0,0.07966155,23354 -235589,COc1ccc(S(=O)(=O)NNc2nc(C)cc(C)n2)cc1Br,0,0.4111005,5382 -235603,Cc1ccc(F)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.12899432,21198 -235618,N#CC1(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)CCCCC1,0,0.20904072,15257 -235627,CCCCn1c(N)c(N(CC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.20723496,15400 -235640,Cc1c(NC(=O)CSC(=S)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.13280478,20957 -235643,CN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10989236,22221 -235654,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.09718587,22793 -235665,CC1CCCC(C)N1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.16390721,18790 -235680,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.15099232,19699 -235684,CCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14541773,20098 -235696,Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.3192808,8672 -235709,CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.12082606,21642 -235711,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.098953955,22716 -235722,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.11734564,21848 -235727,CC(OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.27894515,10687 -235740,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1,0,0.20904425,15256 -235742,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.48114052,3601 -235770,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.19684182,16235 -235773,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11080077,22177 -235802,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OCC3CCCO3)cc2)c(=O)[nH]c1=O,0,0.15596932,19371 -235805,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O,0,0.22199075,14354 -235808,O=C(Oc1ccccc1Cl)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.17229651,18113 -235828,CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc1ccc(Br)cc1,0,0.16569419,18650 -235836,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CC1CCCC1,0,0.1810212,17454 -235885,Cc1c(NC(=O)COc2ccc3ccc(=O)oc3c2)c(=O)n(-c2ccccc2)n1C,0,0.13617782,20727 -235888,CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Cl)cc2)cc1OCC,0,0.17251322,18102 -235893,Cc1c(NC(=O)COC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.092224956,22959 -235915,O=C(CNC(=O)c1ccccc1F)Nc1ccncc1,0,0.13257293,20967 -235916,CCOc1ccc(N2CC(C(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1,0,0.19318366,16505 -235940,COc1cc(OC)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.28024065,10611 -235950,Nc1nccnc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.12664066,21337 -235995,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1,0,0.2119029,15035 -236002,COc1ccc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(OC)c1,0,0.1633296,18830 -236004,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.14046554,20446 -236006,CCC(C)N(C(=O)CSc1nnc(NC(C)C)s1)C1CCS(=O)(=O)C1,0,0.12642159,21346 -236018,Cc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)nc1,0,0.28071108,10590 -236046,Cc1cc(NC(=O)CSCC(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)no1,0,0.07241762,23517 -236047,CC(C)CN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2529074,12275 -236060,Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1,0,0.10444151,22454 -236066,CC(=O)Nc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.47139776,3794 -236069,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(COc2ccccc2)cc1,0,0.23895767,13179 -236074,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1,0,0.07514102,23461 -236075,O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.16747686,18506 -236088,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(Cl)c1Cl,0,0.24928454,12512 -236091,COc1ccc(N2CCN(C(=O)COC(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1,0,0.34349102,7642 -236092,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.18116876,17436 -236097,CCOc1ccc(C(=O)CCC(=O)Nc2ncccc2O)cc1,0,0.34283918,7673 -236111,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1C,0,0.2161802,14752 -236128,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O,0,0.20449337,15612 -236134,CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.10572606,22404 -236139,COc1ccc(CCN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OC,0,0.2385826,13205 -236149,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C1C,0,0.12314032,21522 -236154,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)CC1,0,0.16691945,18555 -236172,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Cc1ccccc1,0,0.28094184,10573 -236183,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccccc1,0,0.14846905,19873 -236192,Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1,0,0.23869087,13196 -236206,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1Cl,0,0.26257578,11681 -236224,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCC(=O)c1cc(C)sc1C,0,0.22982942,13795 -236243,COc1cc(NC(=O)CSC(=S)N2CCCC2)c(OC)cc1Cl,0,0.26164395,11743 -236244,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1C,0,0.2425973,12943 -236284,Cc1ccnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1,0,0.5029963,3182 -236292,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,0,0.10468662,22440 -236305,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.13889983,20545 -236306,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1ccccc1,0,0.19692345,16226 -236307,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2cccc(SC)c2)C1,0,0.22226575,14334 -236311,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CC1,0,0.1599592,19081 -236351,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.08656557,23161 -236354,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.15378094,19523 -236356,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.39665022,5804 -236378,COc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(OC)cc1Cl,0,0.26645494,11422 -236392,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.37580466,6451 -236400,CCOc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.09935063,22696 -236410,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.14291766,20290 -236416,Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.15584348,19378 -236421,Cc1nn(CC(=O)NC(=O)NC2CCCCC2C)c(=O)c(C#N)c1C,0,0.24559034,12756 -236422,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.15277411,19578 -236424,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.39632496,5810 -236427,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.36920157,6700 -236433,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.1231297,21523 -236440,O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1N1CCCC1,0,0.32108817,8589 -236449,CC12CCC(=O)N1C(C(=O)Nc1ccc(SC(F)F)cc1)CS2,0,0.097994424,22762 -236459,O=C(COc1ccccc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,0,0.2814069,10540 -236463,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.1665689,18577 -236484,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCC(c1cccs1)N1CCOCC1,0,0.30577976,9294 -236486,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.3676362,6759 -236496,CCc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.32225883,8545 -236500,C=CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.1719332,18141 -236501,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.1810586,17449 -236505,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.31683627,8794 -236512,COCCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27861023,10709 -236522,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c(C)c1,0,0.10315017,22517 -236527,Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccc(F)cc3)nc2n1,0,0.27524027,10887 -236528,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3C)C(=O)C2C)cc1,0,0.20149978,15853 -236530,Cc1cnc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cn1,0,0.2269904,13995 -236534,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCCCC1,0,0.05965446,23688 -236556,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccccc1,0,0.286158,10275 -236567,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCOc1ccccc1,0,0.15615815,19351 -236573,CCCCn1c(N)c(N(CCOC)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O,0,0.17077765,18234 -236626,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCCc1ccccc1,0,0.09175694,22992 -236643,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)cc2C1=O,0,0.32866442,8273 -236648,COC(=O)c1c(NC(=O)CSc2nccn2C)sc(C)c1C,0,0.19883685,16082 -236649,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2nc[nH]c2c1,0,0.3778067,6377 -236650,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1OCC,0,0.13230595,20989 -236659,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OCC,0,0.24480323,12801 -236690,COc1ccc(Br)cc1CN(C)C(=O)c1ccccc1OCc1c(C)noc1C,0,0.41147995,5366 -236700,COc1ccc(-c2csc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)n2)cc1OC,0,0.427876,4902 -236705,CC1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1,0,0.18014972,17514 -236717,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(C)cc1,0,0.18533932,17113 -236720,COCCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16647655,18585 -236729,Cc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.073967114,23487 -236738,Cc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-],0,0.2451338,12786 -236743,O=C(Nc1ccncc1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.70044947,784 -236748,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)ccn2)cc1,0,0.38789454,6057 -236750,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.22258393,14318 -236751,Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1Cl,0,0.3724964,6562 -236761,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.18794107,16909 -236762,Cn1c(C(=O)OCC(=O)NCc2ccc(F)cc2)cc2occc21,0,0.21938756,14526 -236777,Cc1ccoc1C(=O)NCCNC(=O)c1occc1C,0,0.23494087,13447 -236779,CCN(CC)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.22999789,13782 -236780,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1Cl,0,0.28689945,10240 -236798,CC(C)=CC1C(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1(C)C,0,0.33363932,8053 -236806,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC(C)C(=O)N3CCOCC3)cc2)cc1,0,0.19654077,16262 -236833,CCOC(=O)C1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1,0,0.15803844,19209 -236842,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C,0,0.21691518,14687 -236867,O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.18071428,17470 -236869,Nc1ncc2[nH]cnc2n1,0,0.23660086,13343 -236895,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1,0,0.24643888,12705 -236903,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.39335293,5890 -236916,COC(=O)CC(C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N1CCN(C)CC1,0,0.08815991,23100 -236928,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,1,0.6492519,1188 -236976,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.36886486,6708 -236990,CC1CCCC(NC(=O)CCNC(=O)c2ccccc2Cl)C1C,0,0.15655892,19323 -237002,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1c(CC)noc1C,0,0.18749668,16941 -237024,CC(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.16761293,18494 -237040,CCCCOc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1OC,0,0.088874064,23079 -237048,COc1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1OC,0,0.11047605,22190 -237056,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.25394014,12207 -237057,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1,0,0.101054184,22624 -237061,CN(C)C(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1,0,0.4621469,4021 -237070,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.1303909,21115 -237074,CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.1679986,18466 -237075,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CC(C)(C)NC2(C)C,1,0.2870222,10234 -237080,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.09177462,22991 -237081,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CCCCCCC1,0,0.09162208,23000 -237082,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.14563872,20090 -237083,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSCc2cccc(Cl)c2)cc1,0,0.18188564,17383 -237091,Cc1occc1C(=O)NNC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.24214207,12972 -237094,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.087538816,23130 -237101,CCc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)sc1C,0,0.23051949,13751 -237103,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.064533435,23642 -237107,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,1,0.30108342,9519 -237138,CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1,0,0.18335181,17255 -237144,O=C1COc2ccc(C(=O)COC(=O)Cc3ccccc3)cc2N1,0,0.17839558,17640 -237154,COc1ccc(N2CC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2=O)c(OC)c1,0,0.38475087,6160 -237156,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,0,0.3222713,8544 -237176,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC(C(F)(F)F)C1,0,0.1862619,17031 -237179,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.1988511,16079 -237187,COc1ccc(C(CNC(=O)CNC(=O)c2ccccc2Cl)N2CCCC2)cc1,0,0.2571727,12008 -237201,COc1ccc(CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1,0,0.50139856,3217 -237207,Cc1cc(NC(=O)CSCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1,0,0.13518015,20804 -237248,Cc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1,0,0.1710619,18213 -237253,COc1ccc(OCCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.12251371,21553 -237271,C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn(C3CCS(=O)(=O)C3)c2Cl)c1C,0,0.26028275,11814 -237279,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.12298768,21531 -237286,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.4195477,5146 -237289,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccccc2O)CC1,0,0.21814664,14603 -237291,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.12958167,21158 -237307,COc1ccc(CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.14157513,20381 -237335,N#CC1(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)CCCCC1,0,0.13876617,20559 -237361,CC1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC(C)O1,0,0.18549113,17098 -237369,CN(CC(=O)Oc1ccc(-c2nnco2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.1440993,20200 -237380,O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Br)c1,0,0.15817405,19202 -237381,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1C,0,0.23166735,13662 -237387,COc1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc(Cl)c1OC,0,0.14101759,20408 -237429,CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.20642239,15467 -237447,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15385583,19517 -237454,COc1ccccc1C(=O)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1,0,0.20935883,15226 -237459,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(OC)cc1OC,0,0.37330487,6532 -237461,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.092216656,22962 -237474,CCOc1ccccc1N1CCN(C(=O)c2c(CC)noc2C)CC1,0,0.32083848,8599 -237492,N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.19899817,16066 -237510,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1379523,20613 -237512,Cc1ccc(Cl)c(OCC(=O)Nc2ccccc2N2CCCCC2)c1,1,0.33565065,7972 -237520,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)ccc1Cl,0,0.18618259,17046 -237522,Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3ccsc3n2)c1,0,0.14287637,20295 -237523,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1947776,16399 -237534,O=C(COc1ccc(-c2nnco2)cc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.2006611,15930 -237536,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.19553031,16344 -237544,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3O)cc2)cc1,0,0.69720846,803 -237557,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.21604778,14761 -237562,CCC(CC)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.19201614,16595 -237575,O=C(c1cc2ccccc2o1)N1CCOCC1,0,0.15835342,19187 -237583,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O,0,0.23069514,13738 -237586,O=C(CSc1ncccn1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15343587,19539 -237599,C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C,0,0.21673001,14711 -237612,CCOc1ccc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC,0,0.5126919,3012 -237621,O=C(CCNS(=O)(=O)c1ccccc1)OCc1nnc(-c2ccccc2)o1,0,0.14181241,20362 -237624,O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)OCCO2,0,0.15509462,19434 -237645,CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1,0,0.23780496,13256 -237646,O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13403858,20879 -237653,CCC(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.070209205,23559 -237656,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.16451156,18748 -237688,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1,0,0.13965355,20501 -237732,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)c23)cc1,0,0.54943746,2397 -237737,COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1F,0,0.339705,7811 -237754,COc1ccccc1C(=O)NC(=O)COc1ccc(Cl)cc1Cl,0,0.3405107,7778 -237758,CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19094177,16672 -237766,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.18200004,17372 -237770,COc1cccc(COC(=O)CCNC(=O)c2ccc(Cl)cc2)c1OC,0,0.1485047,19872 -237772,O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1Cl,0,0.19485196,16390 -237780,O=C(CSc1nncs1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.26286092,11658 -237800,CCc1noc(C)c1C(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O,0,0.1794064,17570 -237801,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCc1ccco1,0,0.08737618,23135 -237805,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.16119643,18994 -237806,CCCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17255037,18098 -237820,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.19989643,15991 -237851,Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(Br)c1,0,0.29795128,9686 -237882,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2C)C1=O,0,0.18296234,17289 -237905,Cc1cc(C(=O)CCC(=O)NCc2ccccc2F)c(C)s1,0,0.15476346,19453 -237909,CCCN(C(=O)COC(=O)COc1c(C)cccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.05522079,23715 -237939,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.22188765,14364 -237942,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.15742601,19256 -237956,Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C1CC1,0,0.3556971,7159 -237959,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.14972527,19792 -237960,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1,0,0.14649625,20029 -237965,N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.21028933,15159 -237976,COCCN(C(=O)COC(=O)CCC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10821336,22303 -237982,CC(OC(=O)CNC(=O)c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.121209204,21614 -237983,CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.16741401,18513 -237999,COc1ccc2oc(C(=O)OCC(=O)N(C)Cc3ccccc3)c(C)c2c1,0,0.31686535,8792 -238002,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.34624472,7540 -238005,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Br)o1,0,0.38434845,6172 -238029,O=C(OCC(=O)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.08413518,23232 -238037,CCN(C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1)C1CCS(=O)(=O)C1,0,0.18306515,17282 -238046,CC(C)CN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22487101,14164 -238057,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1,0,0.10700121,22353 -238064,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.1589545,19143 -238074,COC(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.2023319,15785 -238075,Cc1cnc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cn1,0,0.18963672,16772 -238078,Cc1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.07087628,23549 -238089,CCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.079779685,23350 -238107,O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1,0,0.68915,853 -238114,CCOc1ccc(C(=O)C(C)OC(=O)c2cnc(C)cn2)cc1,0,0.16017252,19066 -238123,Cc1ccc(C)c(OCC(=O)NNC(=O)CSC(=S)N2CCCC2)c1,0,0.20164107,15839 -238125,CN(C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19531953,16363 -238135,CC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C,0,0.5221645,2830 -238136,CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC(=O)[C@@H]32)C1,0,0.1219106,21583 -238142,COC(=O)[C@@H]1C[C@@H](C(=O)O)[C@H](C)C1(C)C,0,0.23283212,13582 -238146,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.1999966,15984 -238151,C[C@H]1[C@H](c2ccccc2)C[C@@H](C(=O)O)C1(C)C,0,0.19712871,16207 -238174,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,0,0.27361187,10991 -238186,CCN(CC)CCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.5505687,2382 -238189,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c([N+](=O)[O-])c2)cc1,0,0.24165966,12997 -238225,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.10666037,22368 -238230,Cc1ccnc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.27358752,10992 -238250,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.2431338,12902 -238256,Cc1ccc(CN2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1,0,0.30282855,9441 -238287,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.16801383,18462 -238316,COc1ccccc1C(=O)COC(=O)CCCN=C1NS(=O)(=O)c2ccccc21,0,0.16816968,18446 -238369,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(OCC2CCCO2)cc1,0,0.2476735,12618 -238376,Cc1cc(C)c(NC(=O)CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(C)c1,0,0.20184468,15819 -238378,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1868712,16992 -238385,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1,0,0.17016375,18293 -238390,Cn1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.31033525,9079 -238414,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CC(NC(C)=O)c1ccccc1,0,0.17025164,18285 -238423,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.1807731,17467 -238439,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)C1,0,0.17372154,18017 -238466,C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2C1=O,0,0.16855097,18420 -238471,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1,0,0.16847208,18431 -238475,Cc1cccc(OCCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.25781304,11976 -238488,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCC(c1cccs1)N1CCOCC1,0,0.3002749,9557 -238489,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccccc2OC)CC1,0,0.123540886,21504 -238498,Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccc(F)cc1,0,0.11647865,21898 -238513,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-n2cnnn2)cc1OCC,0,0.222953,14300 -238548,O=C(Nc1ccc(F)c(F)c1)C1=COCCO1,0,0.20671535,15445 -238553,COc1ccc2oc(C(=O)Nc3ccc(C)cn3)c(C)c2c1,0,0.62297225,1455 -238555,Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)o1,0,0.19539304,16357 -238560,COC(=O)c1ccc(NC(=O)COC(=O)C2CCC2)cc1,0,0.11151142,22144 -238564,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.14513952,20119 -238591,CCOc1ccc(C(C)=O)cc1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.059734367,23687 -238593,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.16774087,18484 -238596,Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1F,0,0.15202193,19633 -238599,CC(C)(CNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCOCC1,1,0.42848238,4883 -238617,CCOc1cc(C(=O)Nc2ccc(C)cc2O)ccc1OCC(=O)N1CCOCC1,0,0.161756,18953 -238624,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1,0,0.14584288,20075 -238625,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.13617037,20729 -238627,COc1cccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1OC,0,0.21902636,14551 -238642,COc1cc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)ccc1OCC(C)C,0,0.046218872,23769 -238651,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0,0.13578942,20755 -238662,CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22882889,13857 -238663,CCc1ccc(N2CC(C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1,0,0.15500031,19440 -238699,CCc1ccc(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.15387358,19515 -238704,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCS(=O)(=O)C1,0,0.160841,19024 -238727,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,0,0.34226453,7699 -238736,COCCN(C(=O)CSc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12685603,21324 -238737,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1-c1nc2ccccc2s1,0,0.53735137,2558 -238738,CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccn3)ccc2Br)CC1,0,0.16148132,18975 -238746,COc1ccc(C(C)=O)cc1COC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.07177627,23530 -238748,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.20662919,15451 -238753,CC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N,0,0.2418389,12990 -238754,Cc1ccccc1OCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.18795034,16908 -238766,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)NC(=O)NC1C,0,0.109381236,22245 -238768,COCCNc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1,0,0.19914922,16053 -238778,CCC(=O)c1ccc(OCC(=O)Nc2nc(-c3cccnc3)cs2)cc1,0,0.21706048,14675 -238780,CC(C)(CNC(=O)CCNC(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.12515041,21419 -238785,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccs1,0,0.26917878,11257 -238797,COc1ccccc1CNC(=O)COC(=O)CSc1ccc(F)cc1,0,0.11008139,22210 -238825,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.40474597,5544 -238854,CCOc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.19704771,16214 -238874,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)C1=O,0,0.20179228,15825 -238884,CCCc1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc12,0,0.14261492,20310 -238897,CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCCCC1,0,0.12566799,21387 -238914,CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.090794615,23027 -238919,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O,0,0.25064617,12424 -238924,O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccc2O)CC1,0,0.6204177,1487 -238943,CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCS(=O)(=O)C1,0,0.32921475,8246 -238997,COc1ccc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(OC)c1,0,0.21301982,14963 -239013,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.16108087,19006 -239017,O=C(NCC1CCCO1)c1ccccc1OCc1ccc(F)cc1,0,0.1281065,21252 -239050,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O,0,0.2069301,15422 -239057,Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccccc1C,0,0.20602104,15500 -239068,Cc1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)s1,0,0.24459407,12817 -239081,Cc1ccc(SCC(=O)OCC(=O)NCc2cccs2)cc1C,0,0.1502294,19749 -239082,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.12175752,21593 -239091,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.1854406,17105 -239106,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.17696694,17755 -239122,COc1cc(C#N)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.19067238,16694 -239129,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.21632484,14741 -239139,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)c2)CC1,0,0.14197229,20355 -239147,Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.10150141,22600 -239153,O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)C1=COCCO1,1,0.57565105,2020 -239154,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1,0,0.24344663,12887 -239157,COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1OC,0,0.16487186,18716 -239163,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.19943413,16030 -239164,O=C(CCCCO)c1ccc(O)c(Cl)c1,0,0.32132474,8579 -239170,Cc1c(C(=O)N(C)CC(=O)Nc2cccc(F)c2)oc2c(Cl)cccc12,0,0.36268976,6917 -239195,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2OC)cc1OCC,0,0.40192962,5638 -239209,COc1ccc(NC(=O)CSCC(=O)OCc2cccc(OC)c2OC)cc1,0,0.09195911,22977 -239235,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl,0,0.19135407,16642 -239242,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(C)C1CCS(=O)(=O)C1)n2CC,0,0.08893718,23074 -239253,CCC(C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.1034241,22498 -239257,COc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19468501,16404 -239278,CC(C(=O)NC(=O)NC1CCCCC1)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.051109564,23747 -239284,CCN(C(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1,0,0.11962893,21720 -239294,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.121075615,21624 -239310,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.25437772,12184 -239314,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.12504143,21422 -239319,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)c1,0,0.13154091,21042 -239326,Cc1csc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)n1,0,0.17489105,17925 -239329,Cc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(O)c1,0,0.18362789,17241 -239332,CCOc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.19046383,16710 -239343,CCCCCN(C(=O)CCC(=O)OCc1cc(C)ccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08494929,23206 -239350,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1[N+](=O)[O-],0,0.17648023,17796 -239374,CC(C)Cn1c(N)c(C(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(=O)n(C)c1=O,0,0.15859014,19166 -239398,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.17814392,17655 -239452,CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1c(Cl)cccc1Cl,0,0.14695226,19986 -239476,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccccc3OC)N3CCCC3)cc2)cc1,0,0.46162993,4038 -239496,O=C(COC(=O)C1CC1)Nc1c(Cl)cccc1C(F)(F)F,0,0.17713349,17740 -239520,COc1cccc(CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.22194727,14357 -239523,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.53344965,2627 -239548,CSc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-],0,0.18860321,16855 -239565,CN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1,0,0.13800952,20605 -239577,CC(C)(CNC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.16559538,18658 -239587,O=C(NCC1CCCO1)c1ccc(-c2ccccc2Cl)o1,0,0.24172819,12994 -239593,O=C(COC(=O)COc1ccccc1)NCc1ccco1,0,0.1484593,19874 -239621,N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.09961643,22687 -239633,CCOC(=O)N1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.14884064,19854 -239635,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3ccccc3cc2OC)c(=O)[nH]c1=O,0,0.28643653,10258 -239636,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCC(O)CC2)cc1,0,0.45036072,4322 -239642,COc1cc(/C=C/C(=O)OCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)ccc1OC(F)F,0,0.36368573,6896 -239651,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1n[nH]c2ccccc12,0,0.3698585,6664 -239674,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCCC1,0,0.13970023,20498 -239684,COc1ccc(C(CNC(=O)c2ccc(C)o2)N2CCOCC2)cc1,0,0.2380175,13241 -239687,O=C(COc1ccccc1)NCC(c1ccco1)N1CCCCC1,0,0.18532264,17115 -239698,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.20596507,15505 -239700,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1,0,0.09577156,22855 -239742,Cc1nnc(SC(C)C(=O)NC2CCCCC2C)s1,0,0.14782427,19924 -239749,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC(C(F)(F)F)C1,0,0.15247393,19602 -239754,Cc1cccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.13463181,20841 -239768,Cc1cc(NC(=O)COC(=O)CNC(=O)c2cccs2)c([N+](=O)[O-])cc1C,0,0.17960942,17553 -239772,CCC(Oc1ccccc1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.14226747,20338 -239777,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.1578111,19226 -239789,NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.22563504,14094 -239795,CC(Sc1nnc(-c2ccco2)n1C)C(=O)N(C)C1CCCCC1,0,0.18228139,17352 -239808,O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.33119228,8166 -239811,CCOc1ccc(NC(=O)CN(C)C(=O)CCCn2c(=O)oc3ccccc32)cc1OCC,0,0.16457313,18743 -239816,O=C1COc2ccc(C(=O)CSc3nnc(Cc4ccccc4)o3)cc2N1,0,0.26043153,11807 -239832,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)cn1,0,0.2692015,11255 -239867,O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccs1,0,0.14608127,20056 -239870,O=C(NNC(=O)c1cccs1)c1csc(N2CCOCC2)n1,0,0.21531484,14796 -239885,CC(Oc1ccc(-c2nnco2)cc1)C(=O)N1CCOCC1,0,0.10064057,22640 -239886,O=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl,0,0.4675773,3881 -239891,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccccc1Cl,0,0.18648106,17015 -239917,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.19484639,16391 -239930,Nc1nc(SCC(=O)Nc2ncc(Cl)cc2Cl)n[nH]1,0,0.30787316,9196 -239939,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.256578,12044 -239957,CCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)cc1OC,0,0.17424868,17973 -239960,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0,0.75026286,519 -239967,CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.18404941,17208 -239968,CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.18404941,17209 -239991,O=C(O)/C=C/c1ccc(O)c(O)c1,0,0.5793147,1970 -239995,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.4548008,4210 -239997,Nc1ccc2[nH]ncc2c1,0,0.48580125,3516 -240028,O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1,0,0.3503552,7367 -240054,O=C(COC(=O)c1cc(Br)ccc1O)NNC(=O)c1cccs1,0,0.34492663,7595 -240056,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Cl)cc1,0,0.22599487,14071 -240094,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.5088819,3081 -240115,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,1,0.9098138,66 -240119,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.22431616,14201 -240128,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.30235207,9465 -240139,Cc1ccccc1C(=O)NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15996923,19080 -240149,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.47826907,3667 -240151,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,0,0.3401494,7796 -240158,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)c(=O)[nH]c1=O,0,0.14014292,20467 -240161,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.4322432,4797 -240165,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1,0,0.11621664,21917 -240176,COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC,1,0.9578171,15 -240178,CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1,0,0.13991721,20480 -240180,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1OC,0,0.39634854,5809 -240188,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1ccc(Br)cc1,0,0.3916281,5944 -240198,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1,0,0.08931806,23065 -240208,Cc1cccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)c1,0,0.41108263,5383 -240222,O=C(CSc1nc2[nH]c(=O)[nH]c(=O)c2s1)Nc1cccc(F)c1,0,0.23565298,13391 -240230,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.6269193,1420 -240254,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,1,0.14950396,19808 -240259,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.097244754,22790 -240273,COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1OC,0,0.23103756,13718 -240279,CCOc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.34974054,7387 -240280,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N(C)c1ccccc1,0,0.17495371,17921 -240285,COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)c(OC)c1,0,0.4629115,4005 -240297,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0,0.44273183,4528 -240298,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0,0.44273183,4529 -240300,COC1=CC(=O)OC(/C=C/c2ccccc2)C1,0,0.50075394,3234 -240324,Clc1ccccc1CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0,0.54483855,2452 -240328,CC(OC(=O)Cc1ccc(F)cc1)C(=O)N1CCc2ccccc21,0,0.16149457,18974 -240350,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O,0,0.13672812,20694 -240359,COc1ccc(CCNC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.16789714,18473 -240366,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O,0,0.31812975,8724 -240380,CC(Oc1ccccc1F)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.03887163,23783 -240405,COC(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc([N+](=O)[O-])c1,0,0.2851877,10336 -240411,Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.1330269,20944 -240451,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.8210162,243 -240462,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,0,0.11989359,21706 -240467,c1ccc(Nc2ccccc2)cc1,0,0.4218593,5071 -240470,COc1ccc(C=O)cc1,0,0.46026376,4065 -240484,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.100308634,22657 -240498,CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1,0,0.08072535,23330 -240502,NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.10093399,22626 -240532,O=C(Nc1cccc(Cl)c1)c1ccccc1,0,0.27675542,10804 -240552,O=S(=O)(c1ccc(F)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.27669734,10813 -240573,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.069011636,23580 -240589,Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.11763448,21832 -240628,CSc1ccc(C=O)cc1,0,0.48380634,3554 -240641,COc1ccc(-c2cn(CCC(=O)O)c(-c3ccc(Cl)nc3)n2)cc1,0,0.5298216,2683 -240645,COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1,0,0.74569017,540 -240646,Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(=O)O)cc1,0,0.28345203,10430 -240649,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)NCc2ccccc2)CC1,0,0.32600346,8382 -240696,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.67246246,980 -240704,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.6606948,1085 -240705,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.65959036,1098 -240711,Cc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20042917,15949 -240741,CN(C)C1=NCCN1CC1CCCC1,0,0.32571095,8398 -240747,CCCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.22715247,13984 -240755,CN(C)C1=NCCN1CCC1CCCCC1,0,0.3286957,8272 -240776,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.55506134,2314 -240781,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1,0,0.6143782,1551 -240796,C=C1C2C[C@@]3([C@@H]1O)[C@@H](C[C@@H]2O)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC,0,0.41658247,5229 -240797,C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1,1,0.7547461,501 -240818,N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1,0,0.64886504,1195 -240862,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1,0,0.82807755,218 -240879,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1,0,0.2600021,11832 -240893,CCOc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2072009,15404 -240914,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.15098126,19701 -240922,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.20645064,15465 -240935,Cc1ccccc1C=O,0,0.49704698,3302 -240940,O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,0,0.34920484,7410 -240951,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC(C)C,0,0.21147859,15062 -240957,CN(C)C1=NCCN1CC1CCCCCC1,0,0.32571095,8399 -240964,O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F,0,0.6295175,1392 -240978,C=C[C@@]12CN(C)[C@H]3[C@H]1[C@@]1(C(=O)Nc4ccccc41)C1CC2[C@@H]3CO1,0,0.2370565,13311 -240983,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0,0.25953466,11864 -241014,CCC(=O)OC1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.7538065,504 -241020,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,1,0.55322593,2346 -241029,CCCCCCCN1CCN=C1Nc1ccccc1,0,0.40041348,5684 -241052,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.20689327,15430 -241056,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.19076431,16686 -241065,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.65399945,1152 -241084,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0,0.2613672,11757 -241091,COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC,0,0.5471593,2429 -241096,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.17644653,17800 -241109,O=C(O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.20049155,15945 -241115,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1F)C2=O,0,0.1285209,21227 -241117,COc1cc(OC)cc(C(=O)NNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.27971566,10646 -241132,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(Cl)cc2)cc1C,0,0.21712995,14672 -241138,CC1CCCCN1C(=S)NC(=O)c1cc(Br)ccc1Cl,0,0.43394634,4744 -241152,CCCc1cc(=O)[nH]c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)n1,0,0.10901934,22269 -241158,COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.18731567,16954 -241163,Cn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C(F)(F)F,0,0.20861629,15284 -241170,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1,0,0.0988816,22719 -241185,CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3ccccc3c1=O)OCO2,0,0.19845569,16111 -241188,COc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2sccc2C(N)=O)C(C)C)cc1,0,0.11897849,21758 -241190,O=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.11772351,21826 -241202,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C,0,0.13327521,20920 -241219,Cc1cc(C)cc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.13272256,20962 -241222,CCN(CC)S(=O)(=O)c1cc(NC(=O)CO/N=C(\N)c2ccccc2Cl)ccc1C,0,0.41377965,5296 -241223,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.14351545,20252 -241247,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)C1=O,0,0.09062439,23033 -241252,COc1cc(CC(=O)OCC(=O)NC2CCCC2)cc(OC)c1OC,0,0.15497509,19443 -241256,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnccn1,0,0.12627308,21356 -241263,COc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.13421288,20871 -241272,Cc1ccc(/C=C/C(=O)OCC(=O)NC(C)c2ccccc2)o1,0,0.20793,15339 -241275,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C,0,0.30682474,9251 -241285,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Br)cc1,0,0.103492185,22495 -241286,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCCCC2)c1,0,0.12166532,21597 -241292,Cn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,0,0.56156415,2222 -241300,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1,0,0.15404059,19499 -241305,Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)o1,0,0.14552486,20096 -241309,O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13529691,20800 -241324,O=C(COC(=O)/C=C/c1ccccc1)NC(=O)NCc1ccccc1,0,0.22335999,14267 -241326,O=C(O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1O,0,0.21377143,14905 -241330,COc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.12087708,21639 -241333,COc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,0,0.16923039,18373 -241334,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CCCC1,0,0.17343879,18038 -241343,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.16319202,18842 -241349,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CC2)c1,0,0.22956337,13809 -241350,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC(=O)NCc1ccccc1,0,0.20710315,15410 -241351,N#Cc1ccccc1OCC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.27983698,10635 -241365,Cc1ccc(NC(=O)COc2cccc3ccccc23)c(O)c1,0,0.43778086,4649 -241367,Cc1c(NC(=O)CSc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C,0,0.19790134,16149 -241370,COCCNc1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)s1,0,0.17655545,17788 -241373,COc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1,0,0.14864574,19863 -241378,COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.13580199,20754 -241402,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(=O)n(C)c1=O,0,0.14039208,20452 -241405,Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.13248329,20975 -241437,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.29856798,9659 -241442,Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17147882,18177 -241480,Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1C1CC1,0,0.060908083,23674 -241482,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1,0,0.15714732,19275 -241489,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2)cc1,0,0.47034517,3815 -241490,CSc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.24529052,12773 -241521,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1cccc(F)c1,0,0.32079557,8603 -241533,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.34622213,7543 -241538,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1,0,0.16004987,19076 -241546,COc1ccccc1CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.33960453,7821 -241551,COc1ccc(C)cc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.1568831,19296 -241552,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C,0,0.12016113,21694 -241575,COc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.055516552,23712 -241580,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1,0,0.05240273,23737 -241581,Cc1ccccc1OCC(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.20354822,15687 -241602,Cc1cc(N2CCN(C)CC2)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.4446524,4470 -241620,Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCCC1,0,0.14643233,20037 -241631,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.17718042,17736 -241644,O=C(Cn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11735147,21846 -241649,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1,0,0.10250779,22545 -241663,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccco1,0,0.13879263,20555 -241672,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)cc1,0,0.2402203,13095 -241680,CC(=O)NCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.3135644,8936 -241687,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.19010146,16737 -241693,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1,0,0.27544755,10874 -241698,CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1,0,0.5430421,2481 -241706,CCOc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.15044619,19738 -241713,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.20421436,15636 -241721,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O,0,0.17725044,17731 -241722,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.11104065,22171 -241729,CC(OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.08026829,23339 -241735,COCCn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.10632222,22384 -241737,Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1,0,0.22930731,13824 -241745,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1,0,0.25663966,12038 -241748,O=C(CCNC(=O)c1ccccc1Cl)NCC1COc2ccccc2O1,0,0.18503383,17138 -241759,Cc1nc(C)c(C(=O)OCC(=O)Nc2cccc(C)c2C)s1,0,0.17156856,18165 -241764,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.11919896,21742 -241770,CN(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCCCC1,0,0.11914564,21745 -241776,CC(Sc1ncccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.17936696,17575 -241779,Nc1c(C(=O)CSc2nnc(-c3ccccc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.20006323,15977 -241783,CN(Cc1ccccc1Br)C(=O)CSc1nnnn1C1CC1,0,0.087181106,23144 -241798,O=C(COc1ccccc1Br)N1CCNC1=O,0,0.102025196,22572 -241809,COC(=O)CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.08050665,23332 -241812,CCCC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1,0,0.11525944,21962 -241816,COc1ccccc1N1CC(C(=O)OCC(=O)Nc2cc(C)on2)CC1=O,0,0.08908113,23070 -241854,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.10987404,22222 -241887,O=C(COC(=O)c1cccc(F)c1)NC(=O)NC1CCCC1,0,0.09338664,22932 -241899,O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.3172598,8768 -241904,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.4671357,3893 -241921,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O,0,0.10433157,22465 -241925,Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(=O)[nH]c1=O,0,0.19106396,16665 -241928,CC(C)OCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.19906174,16062 -241936,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCNC1=O,0,0.08106938,23313 -241939,Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCCC(C(N)=O)C2)c1,0,0.21440703,14856 -241968,COc1ccccc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.09121787,23013 -241987,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1C(=O)O,0,0.15247922,19601 -241995,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1,0,0.31076866,9063 -242022,Nc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(=O)[nH]c(=O)n1C1CC1,0,0.1062144,22389 -242026,O=C(COC(=O)Cc1ccccc1F)NCCc1ccccc1,0,0.07640836,23432 -242035,Cc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.16488723,18713 -242036,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1F,0,0.18123774,17432 -242063,COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O,0,0.14243598,20324 -242068,COc1cccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.09824505,22750 -242071,COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1,0,0.46557814,3938 -242073,CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1,0,0.46447316,3963 -242078,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.21606879,14759 -242080,COc1cc(C#N)ccc1OCC(=O)NCCC1=CCCCC1,0,0.14984578,19778 -242082,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.0944297,22897 -242101,CCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21,0,0.11464528,21986 -242112,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCC1,0,0.17746973,17706 -242119,CCOc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.11863334,21772 -242152,Nc1c(N(Cc2ccco2)C(=O)c2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.19088136,16679 -242154,O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1ccccc1,0,0.10389071,22482 -242165,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)C2=O,0,0.10143596,22602 -242166,CCOc1ccccc1N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.17769556,17691 -242170,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccnn1C1CCCC1,0,0.07935068,23365 -242193,COc1ccccc1C(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.21707317,14674 -242194,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)o1,0,0.23717429,13303 -242199,CCC1CCCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.25363407,12230 -242211,Cc1ccc(S(=O)(=O)Nc2ncnc3sccc23)cc1,0,0.4213269,5094 -242212,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1C,0,0.2743785,10947 -242217,Cc1ccc(S(=O)(=O)Nc2ncnc3sccc23)cc1C,0,0.3435376,7640 -242223,Cc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)cc1,0,0.24953197,12498 -242229,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2,0,0.12790777,21261 -242233,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCCc1ccccc1,0,0.11147808,22148 -242239,CC(C#N)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.3406887,7770 -242252,CCOc1ccccc1C(=O)NCC(=O)OCc1csc(CC(=O)Nc2ccc(C)cc2)n1,0,0.2571936,12007 -242254,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.21117014,15093 -242277,Cc1noc(C)c1COc1cccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.573274,2059 -242279,COc1cccc(NC(=O)CN(C)C(=O)Cc2cccc3ccccc23)c1,0,0.26291868,11652 -242284,O=C(c1ccco1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1,0,0.18156813,17406 -242301,CC(C)CN(C(=O)CCC1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15750064,19251 -242314,CC(C)n1ncc2c(C(=O)NCc3ccccc3CN(C)C)cc(C3CC3)nc21,0,0.28648347,10254 -242320,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.29159147,10011 -242340,CCc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.17382789,18010 -242355,CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.222468,14324 -242358,O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11047114,22191 -242371,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.104773104,22438 -242406,CCCN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.101711504,22585 -242419,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.12697713,21315 -242433,CSCCC(NC(=O)c1ccccc1)C(=O)NCCc1ccc2c(c1)OCCO2,0,0.08835362,23096 -242434,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.26828572,11304 -242441,Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1Cl,1,0.35281575,7255 -242447,CC(Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)NCC1CCCO1,0,0.15413381,19494 -242454,Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.24463744,12815 -242459,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1-c1ccc(OC(F)F)cc1,0,0.36075374,6977 -242465,O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccccc2)CC1,0,0.20058228,15939 -242473,COc1ccc(NC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1S(=O)(=O)N(C)C,0,0.2639909,11587 -242480,Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O,0,0.34436375,7616 -242495,COc1ccc(N2C(=NC(=O)c3ccc(Br)cc3)SC3CS(=O)(=O)CC32)cc1,0,0.41290388,5320 -242500,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cs1,0,0.11079536,22178 -242520,Cc1ccccc1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.14755017,19947 -242529,O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1125506,22086 -242563,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1,0,0.07923491,23366 -242572,CCOc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.21920498,14540 -242574,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccco1,0,0.13067673,21095 -242575,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.13862881,20572 -242577,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.3271046,8338 -242582,COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c1,0,0.28722587,10222 -242589,Cc1cnc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cn1,0,0.2660526,11451 -242598,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.096493006,22816 -242612,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1OCC,0,0.22642899,14043 -242623,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1F,0,0.16011237,19070 -242632,COc1cccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.09192697,22978 -242648,CC1CCN(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1,0,0.068757586,23585 -242657,Nc1nc(N)nc(-c2cc(C(F)(F)F)ccc2Cl)n1,0,0.631764,1370 -242664,NC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1,0,0.42228228,5058 -242713,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCC(C(C)(C)C)CC2)CC1,0,0.16647033,18587 -242721,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)c1,0,0.19306077,16517 -242729,CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.24510767,12787 -242733,COc1cc2ccccc2cc1C(=O)N1CC(C)OC(C)C1,0,0.24524061,12776 -242735,Cc1ccc(SCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.07923403,23367 -242736,Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.27934808,10665 -242749,Cc1cc(NC(=O)C(C)SCC(=O)OCC(=O)Nc2c(C)cccc2C(C)C)no1,0,0.08244972,23285 -242772,CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1,0,0.25545523,12122 -242778,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,0,0.26122853,11763 -242789,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCCOc2ccccc2)cc1OCC,0,0.29583925,9784 -242799,O=C(CNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.11558983,21951 -242801,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1OC,0,0.20687869,15431 -242828,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.16630438,18600 -242833,CNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.22024389,14471 -242838,CCOc1ccc(NC(=O)CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OCC,0,0.11145036,22152 -242855,COc1ccccc1C(=O)NCC(=O)N1CC=C(c2ccccc2)CC1,0,0.24267262,12936 -242866,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1Cl,1,0.11434337,21999 -242899,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(Cl)c1,0,0.1353638,20795 -242941,Cc1nnc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1N,0,0.102812186,22532 -242953,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)CC1,0,0.1833547,17254 -242975,CCCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.2516381,12364 -242996,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCCCc3ccccc32)O1,0,0.17773049,17690 -242998,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.14657682,20019 -243020,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.10071173,22639 -243039,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccc2Cl)CC1,1,0.22583401,14079 -243044,Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.17738092,17720 -243058,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.15703931,19283 -243081,COc1ccc(CN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.0829675,23274 -243083,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1cccs1,0,0.1781568,17653 -243093,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)ccn2)cc1,0,0.41459802,5280 -243107,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2cccs2)cc1,0,0.19031516,16718 -243110,CCCCOc1ccc(C(=O)NCC(=O)N2CC(C)OC(C)C2)cc1,0,0.13746934,20644 -243119,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCC1=O,0,0.07511953,23462 -243124,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nncn3C(C)C)oc(C)c12,0,0.24288526,12921 -243125,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c(C)c1,0,0.06321295,23650 -243128,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccccc3)N(C)C)c2)c1,0,0.32525298,8410 -243134,CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.17416288,17980 -243155,COc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.06372789,23648 -243157,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccco1,0,0.14844246,19875 -243178,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)c(C)c1,0,0.0807318,23329 -243180,O=C(NCCC(=O)N1CCCCCCC1)c1ccc(Br)cc1,0,0.124265805,21472 -243181,COc1ccccc1C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)N1CCCC1,0,0.1784909,17634 -243186,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1,0,0.44957355,4343 -243219,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.1714154,18180 -243220,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1cccs1)N(C)C,0,0.073683284,23490 -243253,CCc1noc(C)c1C(=O)Nc1nnc(C(CC)CC)s1,0,0.17309672,18064 -243261,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.19201224,16596 -243314,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Cl)cc1)CS2,0,0.12399771,21487 -243323,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2)c1,0,0.28758925,10207 -243331,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl,0,0.20847084,15295 -243345,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17246205,18104 -243384,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)C1,0,0.20244211,15777 -243385,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.23448199,13479 -243390,CCCCn1nc(C(=O)Nc2ccccc2N2CCCC2)c2ccccc2c1=O,0,0.3905092,5981 -243403,CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1C,0,0.18556175,17093 -243410,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1,0,0.2899688,10086 -243424,COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.102890104,22527 -243440,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1,0,0.10049999,22646 -243451,CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.11768052,21828 -243477,CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CCC2)ccc1C,0,0.13977002,20494 -243480,Cc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)oc2ccccc12,0,0.23510352,13433 -243482,Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1,0,0.20475185,15596 -243495,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl,0,0.22964062,13805 -243500,CCOc1ccc(CCNC(=O)COC(=O)CSc2ccc(C)cc2)cc1OCC,0,0.121581785,21601 -243511,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)N1CCCC1=O,0,0.07138151,23544 -243525,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(C)C)CC1,0,0.11911892,21748 -243537,Cc1cccc(NC(=O)COc2ccc3c(c2)CCC3)n1,0,0.21921839,14539 -243539,CCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O,0,0.13226351,20994 -243540,Cc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.25829807,11947 -243552,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.36421466,6876 -243553,CCOC(=O)C1=C(COC(=O)COc2ccccc2C(C)C)NC(=O)NC1C,0,0.12581576,21378 -243564,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCn2c(C)csc2=O)c1,0,0.13687326,20682 -243567,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.11803928,21805 -243592,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCC3CCCO3)cc2OC)cc1,0,0.11795921,21811 -243594,CCCCN(C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15419796,19484 -243599,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.21444327,14851 -243605,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NNC(=O)c1ccccc1Cl,0,0.23566005,13390 -243606,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.1377696,20628 -243631,Cc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2C)o1,0,0.23944375,13153 -243642,COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.10351825,22494 -243644,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br)C(=O)N1CCOCC1,0,0.07541677,23454 -243651,COc1ccc(CCN2CC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2=O)cc1OC,0,0.15562235,19392 -243660,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1,0,0.25039968,12440 -243661,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.091056466,23020 -243665,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1(c2ccccc2)CC1,0,0.1632946,18836 -243676,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.079125285,23371 -243678,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.093710706,22923 -243680,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccccc2OCc2c(C)noc2C)ccc1C,0,0.49011886,3443 -243722,Cc1ccc(C)c(OC(=O)C2CSC3(C)CCC(=O)N23)c1C,0,0.20395112,15655 -243734,CC12CCC(=O)N1C(C(=O)Nc1ccccc1N1CCCC1)CS2,0,0.08790362,23112 -243753,CCOc1ccc(NC(=O)CN(C)C(=O)c2nc3nc(C)cc(C)n3n2)cc1OCC,0,0.21776596,14632 -243758,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.14178456,20365 -243769,COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15288071,19571 -243782,Cc1cccc(OCC(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.4333273,4770 -243790,Cc1ccsc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14935376,19816 -243792,Cc1noc(C)c1CSCC(=O)Nc1ccc(S(C)(=O)=O)cc1,0,0.08510196,23199 -243793,Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1[N+](=O)[O-],0,0.28873622,10151 -243828,Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1,0,0.4696809,3830 -243832,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(F)c(F)c(F)c1F,0,0.27209657,11090 -243834,Cc1ccc(OCCNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.47630438,3703 -243841,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC2C)cc1OCC,0,0.16472237,18729 -243842,CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.1429494,20288 -243848,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1,0,0.21955748,14518 -243852,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)C1,0,0.18891317,16825 -243857,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1,0,0.13877662,20557 -243865,Cc1ccccc1OCCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.13929248,20521 -243867,Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1,0,0.2969133,9732 -243893,O=C(COC(=O)C1CC2CCCC(C1)C2=O)NC(=O)c1ccccc1,0,0.14859518,19865 -243903,Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)oc2ccccc12,0,0.46327427,3996 -243920,COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.33569357,7970 -243924,Cc1c(NC(=O)COc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.16314115,18845 -243931,O=C(CCNC(=O)c1ccccc1Cl)NCCCSc1ccccc1,0,0.12543662,21403 -243960,Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1,0,0.239105,13174 -243967,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCCC2=O)c1,0,0.24014306,13102 -244013,CCOc1ccc(C(=O)CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.099340625,22697 -244041,CCc1cc(C(=O)Nc2nnc(C3CC3)s2)sc1C,0,0.33421817,8029 -244042,O=C(c1ccc(F)cc1)N1CCC(C(=O)N(Cc2ccccc2)c2ccccc2)CC1,0,0.16253586,18898 -244051,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCOCC1,0,0.0812654,23309 -244053,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCCC1,0,0.21161965,15055 -244056,CCOc1ccc(OCCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.104264505,22466 -244068,COc1cc(C(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.06460944,23641 -244080,COc1ccccc1C(CNC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O)N1CCCC1,0,0.2068247,15435 -244098,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2O)CC1,0,0.26486957,11514 -244133,O=C(NC1CCC(O)CC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2563413,12066 -244137,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccccc1Cl,0,0.22325489,14277 -244145,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(F)cc1,0,0.13877153,20558 -244154,CCN(C(=O)COC(=O)CCC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.109103754,22261 -244187,CCOCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.4601779,4066 -244193,Cc1sc2nc(CSCC(=O)Nc3ccc(C(=O)N(C)C)cc3)[nH]c(=O)c2c1C,0,0.073070355,23506 -244215,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C,0,0.11498197,21970 -244246,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.119379655,21734 -244281,CC1CCCC(NC(=O)CSc2nnc(C(F)(F)F)n2C)C1C,0,0.15011317,19757 -244289,Cc1ccc(NC(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1Cl,0,0.11434141,22000 -244301,COc1ccc(OC)c(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,0,0.20871724,15281 -244307,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)s1,0,0.09903181,22709 -244309,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.09438392,22901 -244321,COc1ccc(N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1,0,0.40959015,5424 -244329,C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1,0,0.15141371,19676 -244330,COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.11898713,21756 -244332,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccccc1,0,0.20017275,15969 -244337,COc1ccc(NC(=O)CN(C)CC(=O)NCC2CCCCC2)cc1,0,0.18310668,17274 -244342,Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1Br,0,0.31701782,8784 -244351,Cc1csc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1,0,0.09262596,22947 -244354,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c(O)c1,0,0.22887586,13849 -244364,CC(c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.09697498,22802 -244372,C=CCOc1ccc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.1603036,19057 -244377,O=C(CSc1ncnc2sccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17531954,17886 -244389,Cc1noc(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.1650159,18701 -244392,CC(OC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2,0,0.0913143,23009 -244403,CC(NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1cccnc1,0,0.17529453,17887 -244406,CCCCN(C(=O)C1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1504457,19739 -244413,CC1CCN(C(=O)COC(=O)c2cn(C)c3ccccc23)CC1,0,0.09360673,22924 -244417,O=S(=O)(NCc1nnc2ccccn12)c1ccc(F)cc1,0,0.20560649,15534 -244422,N#Cc1cccc(S(=O)(=O)NCc2nnc3ccccn23)c1,0,0.19556943,16339 -244430,COc1ccc(CN2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)cc1OC,0,0.47291598,3770 -244437,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2sccc2C)cc1,0,0.17868467,17621 -244441,COc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.23744673,13279 -244448,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.1331519,20927 -244459,COc1ccccc1CNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.14811641,19902 -244460,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1,0,0.17497021,17918 -244463,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.37939945,6325 -244468,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.33367658,8051 -244470,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)nc2n1,0,0.14577234,20080 -244472,O=C(CSc1nncn1-c1ccccc1F)NC1CCCCC1,0,0.17731929,17727 -244475,O=C(O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.10232352,22556 -244484,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.17539056,17879 -244501,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc2ccccc2n1,0,0.29660034,9749 -244514,CS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1,0,0.15484004,19449 -244516,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.14727701,19963 -244544,COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.10435026,22463 -244545,CC(NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Br)cc1,0,0.1485926,19866 -244547,CC(C)CC1NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.13006353,21137 -244563,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.4268678,4931 -244598,Cc1ccc(C)c(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.120034,21696 -244627,COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.21853669,14578 -244638,CC(C)c1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.19735862,16187 -244642,O=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.06238372,23660 -244644,Cc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)[nH]c1=O,0,0.11949462,21729 -244659,Cc1ccc(Cl)cc1NC(=O)CON=C(N)c1ccccc1,0,0.3974949,5777 -244678,CC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(C)c1=O,0,0.33442205,8022 -244699,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccccc1,0,0.103139035,22519 -244711,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1,0,0.21165642,15049 -244712,O=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.12821294,21243 -244715,CCCCN(C(=O)Cc1ccc2c(c1)OCCO2)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.112742156,22078 -244748,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccccc1,0,0.13984808,20491 -244751,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.18332553,17259 -244754,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC2)c(F)c1,0,0.18640316,17024 -244761,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.27261108,11062 -244765,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3cc(C)on3)nc(C(C)(C)C)nc21,0,0.17866667,17622 -244776,Cc1ccc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.15751298,19249 -244786,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1,0,0.15650769,19326 -244797,Cc1ccc(C(=O)COC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.23466223,13462 -244809,CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.15517476,19431 -244824,Cc1ccc(C)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.21154216,15060 -244837,COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.08812544,23102 -244844,Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1C,0,0.5113061,3038 -244861,COc1cc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc(OC)c1,0,0.16682088,18563 -244862,O=C(OCc1nnc(-c2cccs2)o1)C1=NN(c2ccccc2)C(=O)CC1,0,0.17705923,17748 -244863,CCn1c(SC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.20267168,15758 -244873,CCCCN(C(=O)c1ccc2ccccc2c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.17883506,17603 -244876,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1F,0,0.517545,2917 -244878,Cc1ccsc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1,0,0.21103983,15106 -244904,CC(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1,0,0.26417574,11575 -244910,O=C(Oc1ccc(Br)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.45893097,4109 -244940,CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.14515476,20117 -244956,CCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.29406622,9878 -244958,CCOc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.16302426,18855 -244970,COc1ccc(-c2nnn(CC(=O)NC(=O)NC3CCCCC3)n2)cc1OC,0,0.20909172,15253 -244980,O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2N1,0,0.28523123,10331 -245004,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.20182462,15823 -245011,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC1CCS(=O)(=O)C1,0,0.20720959,15403 -245013,CN(C(=O)CSc1nnc(-c2cccnc2)o1)C1CCCCC1,0,0.12064883,21651 -245020,Cc1cc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c(C)o1,0,0.20121005,15876 -245027,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1,0,0.31661728,8805 -245028,COc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.16482317,18721 -245035,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccc(N(C)C)c1)C2=O,0,0.08149564,23305 -245042,Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1,0,0.14916371,19834 -245051,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.105621904,22410 -245069,O=C(COC(=O)C1(c2ccccc2)CCCC1)N1CCNC1=O,0,0.11924269,21741 -245073,O=C(CCNC(=O)c1ccccc1)NCc1ccccc1F,0,0.13313043,20929 -245075,CC(C)n1ncc2c(C(=O)Nc3cccc(C#N)c3)cc(C3CC3)nc21,0,0.34100786,7755 -245079,CSc1ccccc1NC(=O)COC(=O)CCCOc1ccc(C)cc1,0,0.13199131,21017 -245081,COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2,0,0.41941622,5150 -245082,Cc1cccc(NC(=O)CN2CCN(C(=O)c3oc4c(Cl)cccc4c3C)CC2)c1C,0,0.37541768,6472 -245095,COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.25817218,11956 -245119,N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.25469238,12164 -245122,O=C(Cn1c(NCCO)nc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.36859256,6721 -245125,COc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.14115915,20400 -245129,CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.23224275,13622 -245136,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.25159657,12366 -245141,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.26326084,11637 -245142,Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)s1,0,0.12016182,21693 -245168,Cc1noc(C(C)C)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.24217366,12968 -245169,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.108310364,22297 -245180,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.24344471,12888 -245185,CC(C)n1ncc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-c3ccccc3)nc21,0,0.27864957,10707 -245187,CNc1snc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.2166495,14719 -245197,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1,0,0.27279955,11046 -245200,O=C(CSc1nnc(-c2cccs2)n1C1CC1)NC1CCS(=O)(=O)C1,0,0.1449207,20139 -245204,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.12040814,21672 -245223,CCC(C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CCS(=O)(=O)C1,0,0.11969837,21712 -245225,CC1CCCC(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)C1C,0,0.18808149,16895 -245243,COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)oc2c1,0,0.20567872,15526 -245249,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.20748915,15375 -245251,Cc1ccsc1CN(C)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.15362874,19530 -245254,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.1454378,20097 -245268,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(F)cc2F)C1,0,0.1816062,17402 -245284,CN(CC(=O)NCc1ccco1)CC(=O)Nc1c(Cl)cccc1Cl,0,0.22364059,14244 -245285,CC1CC(C)CN(C(=O)c2ccc3ncsc3c2)C1,0,0.21327849,14939 -245312,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)c(OC)c1,0,0.2952841,9814 -245333,CN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.117581256,21835 -245334,COc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(C2CC2)n1C1CC1,0,0.14258635,20312 -245366,Cc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.14478749,20155 -245393,Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)NC4(CC(C)CC(C)(C)C4)C3=O)CC2)c1C,0,0.10895426,22272 -245429,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccccc1,0,0.3395644,7826 -245432,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0,0.32922482,8243 -245434,CCOc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.2327976,13586 -245449,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC1,0,0.1480249,19906 -245460,CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.117210485,21858 -245471,Nc1c(C(=O)CSc2nncn2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1,0,0.19333555,16495 -245485,Cc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.35428795,7209 -245486,O=C(COc1ccc(Cl)cc1Cl)N1CCNC1=O,0,0.19185324,16606 -245488,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(F)cc1,0,0.25007334,12472 -245494,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(F)cc1,0,0.112249814,22097 -245505,O=C(COc1cc(Cl)ccc1Cl)N1CCNC1=O,0,0.17052723,18256 -245525,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.23196447,13638 -245536,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.25058627,12428 -245546,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.21439396,14860 -245555,Cc1ccc(C(=O)NCC(=O)NCc2ccccn2)cc1C,0,0.1941192,16434 -245589,CCOc1ccc(OCC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.08432525,23228 -245597,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.10449778,22449 -245604,COc1ccc(C(=O)COC(=O)c2ccccn2)cc1OC,0,0.1841351,17198 -245612,Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2CCOCC2)cc1,0,0.3676175,6760 -245624,O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(CCO)CC1,0,0.4924294,3398 -245628,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1,0,0.1883548,16875 -245657,N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1,0,0.17666791,17779 -245659,O=C(COc1cccnc1[N+](=O)[O-])Nc1ncc(Cl)cc1Cl,0,0.3582858,7076 -245667,O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1N1CCCC1=O,0,0.21143718,15065 -245675,Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.24105911,13034 -245691,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Nc1ccccc1,0,0.10397188,22480 -245721,O=C(COC(=O)c1c[nH]c2ccccc12)NC1CCCC1,0,0.11732487,21851 -245736,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(N(C)C)cc1,0,0.26841795,11294 -245739,CCN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.14404811,20205 -245744,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1ccccc1F,0,0.15825945,19193 -245754,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.18898374,16820 -245764,O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1ccc(F)cc1,0,0.09302809,22943 -245770,Cc1cc(C)cc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)c1,0,0.34948385,7398 -245779,Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2)s1,0,0.10970903,22231 -245784,Cc1cc(Br)ccc1NC(=O)CNC(=O)CNc1cccc([N+](=O)[O-])c1,0,0.25093088,12413 -245785,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.21236862,15011 -245788,CC(C)CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.07275828,23509 -245801,O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccccc2)CC1,0,0.5951711,1772 -245803,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1,0,0.24267644,12934 -245806,CC1CC(=O)Nc2ccccc2N1C(=O)COc1ccc2cc(Br)ccc2c1,0,0.32310027,8499 -245813,CN1C(=O)N(CC(=O)Nc2nccs2)C(=O)C12CCCCC2,0,0.17407374,17990 -245819,O=C1CSC(=S)N1,0,0.20774227,15351 -245825,CCn1c(CCC(N)=O)nnc1SCC(=O)c1cc(C)n(C2CC2)c1C,0,0.05027513,23754 -245829,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)C1,0,0.122003086,21576 -245843,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)C3CCC(C)CC3)C2=O)cc1,0,0.15694402,19290 -245849,CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccc(OC)cc2)c1C,0,0.4371206,4662 -245861,CCN(C(=O)CN1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14081639,20423 -245881,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1Cl,0,0.18134339,17417 -245894,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCCC1,0,0.17444938,17957 -245910,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.13141699,21051 -245912,COc1ccccc1-n1cnnc1SCC(=O)NC1CCCCC1,0,0.18919799,16803 -245920,O=C1CC(c2cccc(O)c2)Oc2ccccc21,0,0.48024562,3621 -245925,O=C(COC(=O)c1ccc(O)cc1)NC1CCCCCC1,0,0.10941148,22243 -245935,O=C(CSc1nnnn1-c1ccccc1)NC(=O)Cc1ccccc1,0,0.17626102,17816 -245939,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccc(F)cc1,0,0.20764741,15361 -245968,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)C4CC=CCC4C3=O)cc2)CC1,0,0.07969875,23352 -245976,CN(CC(=O)NCc1ccccc1Cl)CC(=O)Nc1ccccc1Br,0,0.2400331,13110 -245979,CC(C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1cccc(F)c1,0,0.15252219,19597 -245996,O=C(OCC(=O)N1CCCCCC1)c1cccc(Cl)c1,0,0.104048155,22476 -246009,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10261632,22541 -246013,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.19010928,16736 -246015,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.119503714,21728 -246019,COc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cn1,0,0.27794546,10738 -246020,CN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14560935,20092 -246022,NC(=O)C1CCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1,0,0.11998549,21701 -246024,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1=NN(c2ccccc2)C(=O)CC1,0,0.13408592,20877 -246029,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)c1,1,0.36980742,6665 -246041,O=C(COC(=O)c1cc2ccccc2o1)NCc1ccco1,0,0.16293703,18866 -246050,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2c(C)noc2C)c1,0,0.14013958,20468 -246054,O=C(NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccccc1F,0,0.16870478,18408 -246080,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.17692916,17759 -246087,Cc1ccc(N(CCC#N)C(=O)CSc2nnc3ccccn23)cc1,0,0.2084669,15296 -246112,CCCn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.37651178,6424 -246140,COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC,0,0.1522848,19612 -246143,O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1,0,0.2338459,13515 -246167,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1C,0,0.12673657,21331 -246171,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc(Cl)cc1,0,0.21358106,14917 -246192,Cc1ccc(-c2csc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2)cc1,0,0.27264088,11060 -246195,CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1,0,0.069185406,23576 -246211,CCC1(C)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.21322182,14944 -246212,Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1,0,0.14183056,20360 -246230,COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1,0,0.26717225,11373 -246249,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.30502164,9321 -246252,CCN(CC)C(CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1)c1ccco1,0,0.15831584,19190 -246271,Cc1cc(C(=O)NCC2CCCO2)sc1C,0,0.19816898,16133 -246286,Cc1cc(NC(=O)COc2ccccc2C#N)no1,0,0.17224494,18115 -246305,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCC(C)CC2)cc1,0,0.19154876,16625 -246309,CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N,0,0.6798825,912 -246316,O=[N+]([O-])c1cccc(P(=O)(c2ccccc2)c2ccccc2)c1O,0,0.5730287,2062 -246339,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3)CC2)c1,0,0.17887253,17599 -246358,COc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1,0,0.3687909,6711 -246362,CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.15001135,19767 -246371,N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09440891,22899 -246374,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.23281786,13583 -246375,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.17883645,17602 -246384,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)sc1C,0,0.23445016,13482 -246385,CCc1sc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1C,0,0.33058515,8199 -246388,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1,0,0.33550775,7981 -246401,Cc1cccc(C(=O)Nc2ccn(C)n2)c1,1,0.2656249,11478 -246412,Cc1ccsc1C(=O)OCc1cc(=O)n2ccsc2n1,0,0.20704429,15417 -246430,Cc1occc1-c1nnc(SC(C)C(=O)Nc2ccccc2F)o1,0,0.24656974,12691 -246442,Cc1ccc(C(=O)Nc2ccn(C)n2)cc1,1,0.22358876,14248 -246447,CC1(CO)COC2(OC1)C(=O)Nc1ccccc12,0,0.28852588,10160 -246473,Cc1ccc(CONS(=O)(=O)c2cc(C)ccc2C)cc1,0,0.28527254,10327 -246483,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.33625445,7951 -246492,CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ncnc2sccc12,0,0.15903461,19135 -246494,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.19568658,16330 -246517,Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)c(C)c1,0,0.90878767,70 -246521,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.09449143,22893 -246526,CS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.13309099,20937 -246529,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NC1(C)CCS(=O)(=O)C1,0,0.09635887,22821 -246544,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.105753094,22402 -246571,CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1,0,0.21641546,14733 -246575,COc1cccc(-n2cnnc2SC(C)C(=O)NC2CCCC2)c1,0,0.15847743,19178 -246582,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC2)CC1,0,0.09840057,22743 -246597,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CCC3)CC1,0,0.25703117,12015 -246601,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccccc1,0,0.09591466,22848 -246604,Cc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)c(C)o1,0,0.2013646,15863 -246610,O=C(COC(=O)COc1ccccc1F)NCCc1ccc(F)cc1,0,0.12911329,21183 -246619,NC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.1658613,18639 -246629,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.16719243,18536 -246646,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13521026,20801 -246647,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.23494987,13446 -246657,Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccccc1,0,0.0949132,22879 -246660,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.25889242,11903 -246662,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.23357622,13534 -246688,CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.14766935,19939 -246689,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1,0,0.08801444,23107 -246698,O=C(NC1CCCCCC1)c1ccc([N+](=O)[O-])s1,1,0.6042891,1659 -246708,COc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.2574211,11994 -246711,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccccc2)c1Cl,0,0.30191538,9483 -246729,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1,0,0.34798214,7461 -246741,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13333152,20918 -246745,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1,0,0.1418278,20361 -246749,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1,0,0.20354246,15690 -246756,Cc1cccc(NC(=O)COC(=O)CC2CCCC2)c1C,0,0.08591172,23173 -246776,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)no1,0,0.20793004,15338 -246788,COC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.1370857,20666 -246808,O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.1690467,18383 -246832,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCC(O)CC1,0,0.08361691,23248 -246839,COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(F)cccc3Cl)ccc2OC)cc1,0,0.41990077,5135 -246858,O=S(=O)(c1ccc(SCCOc2ccccc2)nc1)N1CCCC1,0,0.17322488,18055 -246859,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.18002711,17527 -246861,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O,0,0.10433188,22464 -246894,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c(C)c1,0,0.3053236,9310 -246906,Cn1c(N)c(C(=O)COC(=O)COc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.124280944,21470 -246911,Cc1cc(C(=O)OCC(=O)c2cccs2)ccc1[N+](=O)[O-],0,0.20952256,15213 -246918,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.12757787,21279 -246944,CCC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.36078104,6975 -246951,CN(C(=O)CSc1ncnc2ccccc12)C1CCCCC1,0,0.1354379,20791 -246965,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCc2ccccc21,0,0.41216958,5346 -246972,CCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.25411668,12197 -246997,CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1,0,0.2035046,15691 -247006,Cc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1,0,0.2853614,10321 -247068,COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.2513195,12395 -247073,COc1cc(C(=O)NCCC2=CCCCC2)ccc1OCc1c(C)noc1C,0,0.29403973,9882 -247085,Cc1cccc(C(=O)NC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)c1,0,0.28688166,10242 -247091,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(SC(F)F)cc1,0,0.16823755,18441 -247100,CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(F)cc1)C2=O,0,0.07574706,23440 -247106,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.19104014,16668 -247107,O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccccc1,0,0.09209337,22969 -247119,CC(c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1-c1ccccc1)N(C)C,0,0.08207339,23292 -247121,COc1ccc2c(C)cc(SCC(=O)NCC3CCCO3)nc2c1,0,0.27851248,10716 -247145,CCC(C(=O)OCC(=O)c1ccc(OC)cc1OC)c1ccccc1,0,0.18158254,17405 -247165,COc1ccccc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.124901816,21436 -247167,CC1CCCC(NC(=O)COC(=O)c2cn(C)c3ccccc23)C1C,0,0.09706258,22798 -247169,CC(C)N(C(=O)CN1CCN(C(=O)C2COc3ccccc3O2)CC1)C(C)C,0,0.14982392,19782 -247174,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1,0,0.12832431,21235 -247177,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ncccn1,0,0.16949895,18348 -247183,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.18814428,16891 -247185,CC(C)C(NC(=O)c1ccccc1)C(=O)NC1CCCc2ccccc21,0,0.09501594,22874 -247190,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.28677207,10245 -247213,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.14499156,20134 -247221,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)ccc1Br,0,0.14620827,20049 -247232,Cc1ccc(CN2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.11469582,21983 -247234,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1,0,0.20363131,15681 -247243,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(F)cc1C,0,0.186021,17065 -247256,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)cc1,0,0.13216193,21000 -247272,Cn1c(CC(=O)NNC(=O)c2ccc(F)cc2F)nc2ccccc21,0,0.31236282,8996 -247287,O=C1CN(C(=O)COC(=O)c2cccs2)c2ccccc2N1,0,0.15623255,19344 -247292,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.1696088,18337 -247302,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)COc1ccc(Cl)cc1,0,0.17644249,17801 -247324,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1)CS2,0,0.054972976,23719 -247343,CCCCC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.15412694,19495 -247355,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12435736,21465 -247357,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.080329776,23336 -247358,Cc1nc(SC(C)C(=O)NC2CCCC2)c(C#N)c(C)c1C,0,0.4046436,5548 -247365,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1,0,0.1734046,18041 -247383,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1F,0,0.15179262,19652 -247407,Cn1cc(C(=O)OCC(=O)NC2CCCC2)c2ccccc21,0,0.09891617,22717 -247418,COc1ccc(OCCOC(=O)C(C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.1985329,16101 -247421,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.106650405,22369 -247438,O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12427229,21471 -247455,COc1ccc(C(C)=O)cc1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12190683,21584 -247456,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F,0,0.14473161,20159 -247458,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C,0,0.5533879,2344 -247483,O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(-n2cnnn2)cc1,0,0.51395285,2987 -247484,O=C(COC(=O)c1ccc(F)cc1F)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.24547398,12763 -247489,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCC1,0,0.18179251,17392 -247512,O=C(Nc1ccccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12,0,0.3987764,5729 -247526,Cc1cc(C)cc(C(=O)NCC(=O)N(C)CCOc2ccccc2)c1,0,0.18688694,16990 -247533,Nc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1,0,0.04893112,23758 -247544,NS(=O)(=O)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1,0,0.16734229,18521 -247556,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.077389054,23406 -247563,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)NCc1ccco1,0,0.21355818,14921 -247581,COc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(OC)cc2)cc1,0,0.12501834,21424 -247589,O=C(COC(=O)c1ccc(Cl)nc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07669363,23424 -247594,N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.14953683,19803 -247603,O=C(NCC1COc2ccccc2O1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14985335,19776 -247614,CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.16214031,18927 -247626,O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2,0,0.2451357,12785 -247642,CCOc1cc(C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCCC1,0,0.096205175,22829 -247658,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cs1,0,0.10897977,22271 -247683,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.11305487,22064 -247698,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)cc1,0,0.270473,11186 -247705,CC(C)Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.21448278,14847 -247712,O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.07846192,23381 -247720,Cc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1,0,0.18014543,17515 -247740,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N(C)Cc2ccco2)cc1,0,0.21210456,15023 -247754,CC(Sc1nnc(N)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13410884,20876 -247758,Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccnc3)c2c1,0,0.43724978,4658 -247766,O=C(NC(=S)N1CCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.34531587,7578 -247767,CN(Cc1ccc(F)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.13841026,20590 -247776,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F,0,0.090045646,23046 -247777,O=C(COc1ccccc1F)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.20512038,15566 -247780,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.03715447,23785 -247782,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1OC(F)F,0,0.16842872,18433 -247789,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(C(F)(F)F)cc1,0,0.16154721,18968 -247796,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1,0,0.20221348,15793 -247800,COc1cc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc(OC)c1OC,0,0.69917744,790 -247803,CC(C)(CN1CCNCC1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.37633955,6431 -247826,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1,0,0.14753363,19950 -247842,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccccc1,0,0.116707936,21883 -247852,CCC(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.15040827,19740 -247871,CN(CC(=O)Nc1cccc(F)c1)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.1669052,18557 -247883,O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc(F)cc1,0,0.1080761,22309 -247891,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCC1,0,0.20927455,15236 -247914,Cc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1C,0,0.14095847,20414 -247922,O=C(COC(=O)c1cccc(Cl)c1)NC1CCCCCCC1,0,0.112890854,22070 -247925,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.38272047,6221 -247942,N#Cc1cc(C#N)c(SCC(=O)N2CC(=O)Nc3ccccc32)nc1N,0,0.45987406,4076 -247945,CCc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.17268035,18088 -247949,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCc1ccncc1,0,0.13854386,20577 -247951,CC(=O)c1cccc(OCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.18435372,17183 -247966,O=C(CNc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1750993,17908 -247967,Cc1noc(C)c1CCC(=O)Nc1c(C(C)C)cccc1C(C)C,0,0.19623591,16282 -247981,Cc1ccccc1NC(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.27727127,10773 -247987,CCN(Cc1ccccc1)C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.09505777,22873 -248012,CCCCN(C(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1,0,0.2537162,12225 -248026,O=C(COC(=O)c1ccc(O)cc1)NC(=O)NCc1ccccc1,0,0.16252644,18901 -248034,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCCC1,0,0.21819676,14599 -248054,CC(NC(=O)C(NS(=O)(=O)c1cccs1)C(C)C)c1ccc(S(N)(=O)=O)cc1,0,0.21703695,14679 -248061,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(Cl)cc1,0,0.14345275,20256 -248062,CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)C1,0,0.107536905,22331 -248070,O=C(CN1C(=O)CCOc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09169698,22998 -248072,CCNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1,0,0.24662337,12684 -248073,COc1cccc(NC(=O)CN(C)C(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)c1,0,0.19656026,16260 -248078,NC(=O)c1ccccc1OCC(=O)Nc1cccnc1Cl,0,0.18887706,16828 -248099,Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCCCO3)cc1,0,0.19122827,16654 -248111,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2,0,0.1719524,18138 -248113,O=C(CNC(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1,0,0.14221984,20341 -248118,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccs1,0,0.16196966,18943 -248144,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.26761872,11348 -248148,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.19862258,16097 -248165,CCOc1ccc(N2CC(C(=O)Nc3cc(OCC)c(N4CCOCC4)cc3OCC)CC2=O)cc1,0,0.14389238,20217 -248169,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1COc2ccccc2O1,0,0.2249706,14151 -248198,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1,0,0.18663107,17004 -248199,O=C(Cn1cc(C(F)(F)F)ccc1=O)NC1CCCC1,0,0.16428892,18758 -248215,O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.21177731,15040 -248229,COc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)c1,0,0.20694576,15420 -248232,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2)no1,0,0.099323295,22698 -248235,O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.14395164,20212 -248243,COC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.17646866,17799 -248245,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1,0,0.1624646,18907 -248248,Cc1cc(C(=O)COc2ccccc2Cl)c(C)n1C1CC1,0,0.30084085,9533 -248270,COC(=O)c1sc(S(=O)(=O)N2CC(C)OC(C)C2)c(C(=O)OC)c1C,0,0.186172,17050 -248284,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(F)cc1,0,0.17420062,17977 -248289,CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1cc(C)on1,0,0.22644867,14041 -248293,N#CCC(=O)Nc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.18959552,16773 -248305,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1,0,0.15954515,19105 -248306,O=C(NCCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13292643,20949 -248327,CCc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.2277159,13941 -248328,O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NCc1ccccc1,0,0.26790062,11332 -248330,COc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1Br,0,0.08008425,23342 -248346,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.099702425,22681 -248361,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1,0,0.20090346,15907 -248380,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C,0,0.14008439,20471 -248388,CC(C)C(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1,0,0.18173526,17394 -248393,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(NC(C)=O)sc(C)c2C)cc1,0,0.2587791,11909 -248397,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.3412725,7740 -248399,COCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)o2)sc(C(N)=O)c1C,0,0.19270273,16543 -248469,CCc1nn2c(=O)cc(COC(=O)c3cc(Cl)c(OC)c(OC)c3)nc2s1,0,0.19691592,16228 -248476,NC(=O)CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1,0,0.14177333,20368 -248479,CS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.144422,20182 -248491,C=CCn1c(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C,0,0.13912292,20530 -248523,Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)cc1,0,0.45782402,4128 -248527,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1,0,0.079770215,23351 -248530,Cc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18245536,17325 -248545,CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)CC(C)O1,0,0.09712774,22794 -248554,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.15258472,19594 -248576,CCC(C)C(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1,0,0.16570799,18649 -248603,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC,0,0.16030465,19056 -248609,COc1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(F)F,0,0.30027136,9559 -248652,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)c1,0,0.09940016,22692 -248653,Cc1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,0,0.24427447,12838 -248674,CC(C)c1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.20962915,15202 -248676,O=C(Nc1ccccc1Cl)C1CC(=O)N(Cc2ccco2)C1,0,0.2067347,15441 -248678,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.11779533,21822 -248682,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2nccnc2N)cc1,0,0.11645381,21902 -248686,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCC1,0,0.080968566,23321 -248699,Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1Cl,0,0.34238267,7693 -248715,COc1ccc(Cl)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.19741762,16181 -248724,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N1CCCC1,0,0.08878008,23081 -248728,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccs1,0,0.11007403,22212 -248730,CC(=O)c1cc2c(cc1NC(=O)CCc1c(C)nc3ncnn3c1C)OCO2,0,0.29138723,10029 -248792,CCN(C(=O)Cn1ccc(C(F)(F)F)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16421351,18763 -248798,NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.0867778,23153 -248802,Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)c(Cl)cc12,0,0.20839567,15300 -248809,COc1cccc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.12737831,21292 -248822,Cc1cc(C)cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c1,0,0.18097974,17456 -248824,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(c2ccco2)N(C)C)cc1,0,0.19607426,16301 -248831,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.16456275,18744 -248850,CCC(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1,0,0.124875404,21440 -248855,COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2cccs2)cc1,0,0.15678906,19302 -248860,Cc1ccsc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15768777,19233 -248866,CCOc1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1S(=O)(=O)N1CCCC1,0,0.22089571,14428 -248868,CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.15403013,19501 -248875,CSc1ccccc1NC(=O)CN(C)CC(=O)c1c(C)[nH]c2ccccc12,0,0.4009113,5671 -248947,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.09562086,22860 -248971,O=C(O)[C@H](O)[C@@H](O)C(=O)O,0,0.2318205,13645 -248975,CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1,1,0.69617236,811 -248977,CSc1ccc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.22259262,14316 -248982,CCc1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1,0,0.3181755,8718 -249004,O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1,0,0.29614228,9773 -249013,FC(F)(F)C1=Nc2cccc3cccc(c23)N1,0,0.41771883,5199 -249014,O=C1CCC(C(=O)Nc2ccc([N+](=O)[O-])cc2)N1,0,0.1180424,21804 -249015,CC(c1ccccc1)N1C(=O)OC(C)(C)C1(C)O,0,0.26882252,11273 -249020,Cc1cn(C2CC(OC(=O)C(C)C)C(CO)O2)c(=O)[nH]c1=O,0,0.1686045,18417 -249028,Cc1c(-c2nc3ccccc3[nH]2)cnn1C,0,0.43052265,4836 -249061,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccc(Br)cc12,0,0.64466286,1236 -249064,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCOCC2)cc1,0,0.17984489,17537 -249066,N#Cc1ccc(OCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.4344803,4732 -249067,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.27761394,10756 -249068,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cc(Br)ccc1C,0,0.50873435,3084 -249073,C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C,0,0.31466576,8883 -249078,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1Cl,0,0.29066488,10064 -249083,O=C(CNC(=O)C1COc2ccccc2O1)Nc1cc(Cl)ccc1Cl,0,0.2749505,10908 -249112,CCC(=O)c1ccc(OCC(=O)NC2CCCC2)cc1,0,0.14593412,20070 -249116,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl,0,0.09744418,22778 -249125,COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1[N+](=O)[O-],0,0.13293901,20947 -249138,COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC,0,0.23756434,13274 -249142,O=S(=O)(c1ccc(SCc2ccc(Br)cc2)nc1)N1CCOCC1,0,0.23159756,13670 -249155,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.09318469,22939 -249168,Cc1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.10013118,22664 -249188,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2=O)cc1,0,0.12002373,21697 -249215,CC(C)c1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.37525243,6479 -249234,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.12932643,21172 -249238,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09465559,22891 -249241,CCCN(CC1CC1)C(=S)NC(=O)c1ccccc1Br,0,0.51959085,2870 -249268,N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1,0,0.14314154,20278 -249282,Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.14860064,19864 -249284,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCC(O)CC3)cc2)cc1C,0,0.20734172,15391 -249328,CCCN1CCN(CC(=O)NCC(=O)Nc2cccc(C)c2C)CC1,0,0.1415671,20382 -249334,COc1ccccc1CNC(=O)COC(=O)C1CC1,0,0.18725087,16958 -249336,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.21045376,15148 -249343,Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(C)c1,0,0.13991511,20481 -249353,CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1,0,0.104617335,22444 -249360,COc1ccccc1NC(=O)C(C)Sc1nnc2ccccn12,0,0.16670442,18571 -249368,CCOc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)ccc3Cl)cc2)cc1,0,0.19287461,16529 -249396,Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1,0,0.17774081,17688 -249402,COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.328635,8274 -249407,CC1CCCC(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)C1C,0,0.20290136,15734 -249418,CCC(C)c1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,0,0.2098315,15186 -249436,CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1552745,19419 -249443,COc1ccc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18830328,16879 -249457,COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,0,0.14559428,20093 -249460,CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.22306864,14292 -249473,CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCCCO2,0,0.3467702,7512 -249482,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.23489648,13450 -249491,CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccccc1,0,0.36876827,6712 -249502,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.19549306,16348 -249505,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)c1nc2ccccc2[nH]1,0,0.112874314,22072 -249507,O=C(COc1ccccc1)NCC(=O)N1CCCCCC1,0,0.12328959,21515 -249513,Cn1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.22368719,14240 -249534,N#Cc1ccccc1OCC(=O)NCc1ccccc1CN1CCCC1,0,0.21140115,15069 -249539,CC1Cc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.2225417,14320 -249566,CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1,0,0.15900937,19138 -249573,O=C(CSc1nnc(-c2ccco2)o1)NCCc1ccccc1,0,0.17209914,18126 -249574,CC(OC(=O)c1ccccn1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.1297916,21151 -249581,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.26374996,11603 -249582,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCCC1,0,0.11469574,21984 -249600,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.15844513,19179 -249602,CS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.13357668,20904 -249642,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4cccn4)cc3)c2)cs1,0,0.4905775,3432 -249644,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CCCCC3)C2=O)c(OC)c1,0,0.103017814,22524 -249656,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1Br,0,0.18189779,17381 -249664,COc1ccc(OCCN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.25166398,12363 -249672,Cc1c(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.11039532,22193 -249689,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(F)c(F)c1F,0,0.12983298,21149 -249698,O=C(CCNS(=O)(=O)c1ccccc1)NCCCc1ccccc1,0,0.1744709,17954 -249700,COc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.29129782,10032 -249704,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.3720208,6586 -249710,Nc1cc(=O)[nH]c(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1,0,0.048922647,23759 -249712,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccs2)c2ccccc2)cc1,0,0.29080254,10054 -249719,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.16252775,18900 -249727,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)OCc1ccc(Cl)cc1,0,0.215731,14774 -249730,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O,0,0.25230822,12313 -249753,CCC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O,0,0.18275075,17306 -249762,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16105908,19008 -249783,Cc1cc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1Cl,0,0.1212692,21610 -249788,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(O)COCC3CCCO3)CC2)cc1,0,0.16150501,18973 -249795,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.20683797,15433 -249805,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1,0,0.117510155,21840 -249808,Cc1ccc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.26591545,11460 -249818,O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.18410508,17203 -249820,Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)oc2ccc(F)cc12,0,0.33231893,8112 -249822,O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1ccc(F)cc1,0,0.047543887,23766 -249839,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2=NCCS2)CC1,0,0.09969425,22684 -249843,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1,0,0.17792593,17675 -249852,CCN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1cccs1,0,0.11007595,22211 -249862,CC(C)N(C(=O)COC(=O)c1ccc(Cl)s1)c1ccccc1,0,0.17459539,17944 -249868,NCCCS(=O)(=O)O,0,0.26177633,11725 -249869,COc1cccc(CNC(=O)COC(=O)c2cc(Br)c(Br)s2)c1,0,0.2644259,11551 -249877,CSc1ccc(CN(C)CC(=O)NC(=O)NCCC2=CCCCC2)cc1,0,0.17338717,18042 -249880,CC(Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1812793,17423 -249925,CC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1ccccc1,0,0.100834474,22628 -249927,COC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.28291214,10460 -249946,CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.0988605,22721 -249960,Nn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1C1CC1,0,0.18884632,16834 -249962,CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.21382165,14901 -249974,NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.28014272,10618 -249979,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)nc2)c1C,0,0.2884054,10165 -249994,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1,0,0.1408738,20417 -249999,CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.26675344,11403 -250002,COc1cc(OC)cc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)c1,0,0.19543993,16354 -250031,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.27260998,11063 -250034,C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(C(=O)O)ccc2c1=O,0,0.1487759,19859 -250037,CCCOc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.25352874,12236 -250051,O=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2s1,0,0.6569423,1129 -250072,O=C(COc1ccccc1F)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.23143463,13686 -250075,COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.21928309,14533 -250077,CCCN(C(=O)COC(=O)c1nc2nccc(C)n2n1)C1CCS(=O)(=O)C1,0,0.1304599,21109 -250079,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC,0,0.22893102,13847 -250087,COc1cc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC,1,0.15056841,19729 -250089,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1834213,17249 -250095,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1,0,0.12426077,21473 -250103,Cc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.23336211,13555 -250119,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.2006834,15926 -250134,O=C(CSc1ccccc1F)NCC1(N2CCCCC2)CCCCC1,0,0.20094621,15902 -250153,C=CCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.1770273,17753 -250181,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCSC1=O,0,0.11011302,22208 -250201,COc1ccc(C)cc1NC(=O)CSCc1cc(=O)n2c(C)csc2n1,0,0.097572066,22775 -250204,COc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1Cl,0,0.31470492,8882 -250205,O=C(NCC(c1ccco1)N1CCCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.39094797,5967 -250209,CN1CCN(c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2)CC1,0,0.4701626,3819 -250226,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1C,0,0.22358884,14247 -250227,CCCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07674676,23421 -250236,CN1CCN(c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)cc2)CC1,0,0.3602538,6999 -250246,CCOc1ccccc1OCCCC(=O)NNC(=O)c1cc(C)oc1C,0,0.33747682,7900 -250249,O=S(=O)(c1ccc(SCCO)nc1)N1CCOCC1,0,0.1753726,17880 -250250,CCCN(C(=O)c1nc2nccc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1077663,22322 -250253,Cc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.12745556,21288 -250259,O=C(NCCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.21805881,14610 -250275,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.12542818,21404 -250281,COc1cc(C)c(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,0,0.29256165,9959 -250289,CCN(CC)c1ccc(C(=O)NNC(=O)CCNC(=O)c2ccccc2)cc1,0,0.11657673,21892 -250296,Cc1nc2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2nc1C,0,0.37554485,6462 -250316,Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc4ccccc34)C2)c(C)c1,0,0.50360084,3171 -250317,Cc1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(Br)c1,0,0.12739678,21290 -250373,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C)cc1,0,0.24698594,12663 -250374,CC(CNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccccc1,0,0.11912398,21747 -250376,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccc(F)c3)nc2)CC1,0,0.22210158,14347 -250381,CN(C)c1cccc(C(=O)NNC(=O)/C=C/c2cccs2)c1,0,0.3956797,5829 -250404,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1,0,0.1631403,18846 -250425,CC(C)(C)C1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1,0,0.22306237,14294 -250427,COc1ccc(OCC(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.10368499,22491 -250459,O=C(NCCN1CCOCC1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,0,0.099376716,22694 -250467,CCCn1c(N)c(N(CCOC)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.12064951,21650 -250474,COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1,0,0.21255963,14992 -250480,CCC1(c2ccc(C)cc2)NC(=O)N(C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.33414134,8034 -250484,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(OC)c1,0,0.18666062,17001 -250487,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc2ccccc2c1=O,0,0.20635302,15469 -250518,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCNCC1,0,0.19395319,16447 -250532,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1C,0,0.07781115,23396 -250545,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1,0,0.13162352,21038 -250562,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09850493,22736 -250568,CCOc1ccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.20304607,15723 -250580,O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.09182715,22987 -250593,O=C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.20099191,15900 -250595,COc1ccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1,0,0.22761984,13946 -250607,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OC3CCOC3=O)CC2)c1,0,0.0810567,23314 -250611,Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N1CCOCC1,0,0.4413087,4565 -250615,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2Cl)c(=O)n(C)c1=O,0,0.19612649,16294 -250617,CC(C)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2F)cc1,0,0.16820997,18443 -250620,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1,0,0.09627475,22826 -250631,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1,0,0.30500466,9322 -250645,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(OC(F)F)cc1,0,0.25070605,12421 -250649,COc1ccc(C(=O)NCN2CCN(c3ccccc3)CC2)cc1OC,0,0.2255837,14101 -250654,COc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)c(OC)c1,0,0.15851435,19175 -250668,COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1C,0,0.15673272,19309 -250686,COc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)ccc1OC(F)F,0,0.28522667,10332 -250705,COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O,0,0.1528264,19574 -250718,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccncc3)C4=O)CC2)cc1,0,0.17829178,17643 -250737,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sccc2C#N)n1,0,0.32978132,8222 -250741,O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.047828555,23763 -250743,Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F,0,0.13109572,21072 -250770,CCN(CC)C(=O)N1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.34874624,7424 -250789,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1cccc(F)c1,0,0.102473035,22546 -250841,CCc1cccc2c(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH]c12,0,0.2872026,10225 -250853,O=[N+]([O-])c1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.34471613,7604 -250873,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.097438805,22779 -250884,Cc1cc(OCC(=O)OCC(=O)NC2CCCCCC2)ccc1Cl,0,0.13337474,20916 -250889,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)cc(C)c2)c1C,0,0.40271878,5610 -250900,CC1CCCCC1NC(=O)NC(=O)COC(=O)c1cncc(Br)c1,0,0.10164375,22589 -250903,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.22556111,14103 -250926,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.15443386,19471 -250929,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCC1,0,0.1356669,20767 -250947,CN(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.10785833,22320 -250953,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccccc1,0,0.66995466,1000 -250959,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1,0,0.18769968,16926 -250967,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)C12CCCCC2,0,0.110015966,22215 -251004,O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13149047,21045 -251007,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.24369478,12871 -251009,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(SC)cc1,0,0.19723846,16194 -251022,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)OCO2,0,0.19125369,16653 -251024,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)N(C)C1CCCCC1,0,0.1465118,20025 -251041,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)c1ccc(CC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10702386,22351 -251045,CCOc1ccccc1N1CCN(C(=O)c2ccccc2OCc2c(C)noc2C)CC1,0,0.66351426,1060 -251067,Cc1csc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1,0,0.18545122,17103 -251071,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.19223289,16574 -251095,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(F)ccc1F,0,0.08866435,23085 -251128,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccco1,0,0.16925082,18369 -251136,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.18102886,17453 -251161,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1F,0,0.1292912,21173 -251165,CC(C)(C)c1ccc(C(=O)NCC(=O)NCc2ccccn2)cc1,0,0.16579433,18643 -251180,COc1ccc(CNC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.101805024,22582 -251183,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(=O)[nH]n2)c1,0,0.46625146,3913 -251191,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1,0,0.12961219,21156 -251198,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.09635182,22822 -251199,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1,0,0.10928075,22251 -251222,CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1,0,0.12827563,21238 -251225,Cc1cccc(C)c1NC(=O)CNC(=O)C1CCCC1,0,0.19096196,16671 -251227,C=CCn1c(COc2cccc(C)c2)nnc1SC(C)C(=O)NC1CC1,0,0.1965215,16266 -251233,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.22126824,14405 -251247,COc1ccccc1CNC(=O)C1CSC2(C)CCC(=O)N12,0,0.0930666,22941 -251248,CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(CC)N(C)C,0,0.14921132,19828 -251251,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)c1ccccc1,0,0.112255126,22096 -251253,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.09114415,23018 -251259,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.16170219,18957 -251282,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.22177452,14378 -251301,COCCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.111298196,22158 -251305,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.26164687,11742 -251306,CC(=O)Nc1cccc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1,0,0.20892808,15264 -251317,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)c1,0,0.21671613,14713 -251346,CC(C)(CNC(=O)CNC(=O)C1CCCCC1)N1CCOCC1,0,0.14814717,19898 -251367,COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.41535535,5262 -251383,COc1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.146197,20050 -251413,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.0598247,23685 -251431,Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1,1,0.4336392,4755 -251463,C=CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccc(Cl)cc3)cc2C1=O,0,0.3393221,7833 -251465,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.10826157,22302 -251532,CCC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1,0,0.14429356,20187 -251538,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2ccccc2Cl)CC1,0,0.17613208,17822 -251539,COc1cc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc(OC)c1OC,0,0.22340073,14265 -251558,CCCCN(C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.083297476,23264 -251565,COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1,0,0.14236064,20327 -251586,O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.6154774,1540 -251590,O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.2062517,15478 -251596,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.52854544,2708 -251604,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3CC2C(N)=O)c1,0,0.22186114,14367 -251608,COCCn1c(C)cc(C(=O)CSc2nnnn2C2CCCC2)c1C,0,0.081193455,23310 -251621,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)ccc1Cl,0,0.28620136,10270 -251629,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1,0,0.09577344,22854 -251640,COCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12045755,21664 -251650,CC(C)Cc1nnc(NC(=O)C2=COCCO2)s1,0,0.22268595,14310 -251652,Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.09845906,22740 -251666,COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cccnc2)c(Cl)cc1Cl,0,0.33103856,8174 -251686,O=C1CN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c2ccccc2N1,0,0.24802399,12596 -251702,CCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18802312,16899 -251709,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1C,0,0.1559999,19368 -251735,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.15435873,19476 -251738,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1OC,0,0.21331137,14936 -251742,O=C1CN(C(=O)COC(=O)c2ccco2)c2ccccc2N1,0,0.11471968,21982 -251744,O=C(CN1CCN(C(=O)C2CCC2)CC1)Nc1ccc(F)cc1,0,0.0817733,23298 -251751,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(OC(F)F)cc1,0,0.099451356,22691 -251777,CCc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.13843893,20587 -251785,N#CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.31354314,8940 -251790,CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc2c1=O,0,0.24438538,12829 -251813,COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cn1,0,0.18811664,16892 -251819,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.2685732,11286 -251827,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.138438,20588 -251834,NC(=O)C1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.19522676,16369 -251837,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.14127049,20396 -251839,Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.106780924,22363 -251841,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c(C)c1,0,0.34806427,7459 -251844,COc1cc(NC(=O)COC(=O)Cc2ccsc2)cc(OC)c1,0,0.11672755,21881 -251848,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(CCO)CC1,0,0.11904276,21752 -251853,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.114248805,22006 -251858,Cc1ccccc1OCC(=O)OCC(=O)NC1CC1,0,0.11250403,22089 -251876,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C,0,0.26641467,11425 -251895,Cc1cc(-n2c(C)cc(C(=O)COc3ccc(F)c(F)c3)c2C)no1,0,0.44734028,4408 -251904,COc1cccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1OC,0,0.14643647,20036 -251913,COc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1,0,0.17333302,18049 -251927,Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C,0,0.15396617,19507 -251960,CCCNC(=O)c1n[nH]c2c1CC(C(C)(C)CC)CC2,0,0.2231158,14288 -251970,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13308328,20938 -251978,O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.15229943,19611 -251986,C=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,0,0.10730163,22344 -251987,COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CCc3ccccn3)ccc2Cl)cc1,0,0.2917041,9999 -251990,CC1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC(C)O1,0,0.14177014,20369 -252000,COCCCN(C(=O)CSc1nc2ccccc2c(=O)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22476748,14173 -252034,Cc1ccc(NC(=O)NC(=O)CN2CCCC2c2ccc3c(c2)OCCO3)cc1C,0,0.27689534,10797 -252035,Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.2854001,10320 -252051,Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(CC(=O)O)cc3)cc2)cc1C,0,0.4212932,5095 -252061,CSc1ccccc1NC(=O)CN(C)C(=O)C1CC(=O)N(C(C)c2ccccc2)C1,0,0.33855373,7860 -252062,CC(C)n1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.3865182,6108 -252068,COc1ccc(C(C)=O)cc1CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.13728522,20653 -252090,CCCCn1nc(C(=O)N(C)C2CCCCC2)c2ccccc2c1=O,0,0.14193326,20358 -252095,Cc1ccccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.08856419,23090 -252116,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1cccnc1,0,0.3964213,5807 -252140,COc1ccc2oc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2c1,0,0.26865062,11282 -252141,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3)CC2)c(C)c1,0,0.114346385,21998 -252148,CCCCn1nc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O,0,0.23034544,13759 -252159,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.48790413,3474 -252203,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c1,0,0.33266744,8094 -252212,CC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.10387078,22484 -252220,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c(OC)c1,0,0.08500661,23204 -252221,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1,0,0.18026112,17506 -252223,CCOc1ccc(OCCSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.16675836,18565 -252225,COc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1,0,0.25651374,12053 -252239,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.14208427,20350 -252248,CC(=O)c1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1833035,17262 -252249,O=C(COC(=O)c1ccc(F)cc1F)Nc1cccnc1Cl,0,0.1874885,16943 -252264,CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(CC)N(C)C,0,0.116801724,21879 -252270,COc1ccccc1N1CC(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)CC1=O,0,0.36687273,6785 -252289,COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.14485727,20141 -252291,CCCOc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15934505,19122 -252301,O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CC1,0,0.12538384,21407 -252304,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.22738265,13965 -252313,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1,0,0.29739335,9707 -252321,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCC1,0,0.13195457,21021 -252328,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCOc1ccccc1,0,0.23158334,13672 -252330,COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.14445175,20177 -252331,O=S(=O)(N/N=C1\CCCc2ccccc21)c1ccccc1,0,0.40255442,5615 -252334,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.27477756,10923 -252351,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C)C1=O,0,0.213198,14948 -252353,COc1ccc(-c2cc(C(=O)N3CCCC(C(F)(F)F)C3)c3ccccc3n2)cc1,0,0.57749176,1993 -252354,C=CCn1c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.27502352,10901 -252360,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC(C)CCc1ccccc1,0,0.11756784,21836 -252366,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.14247462,20320 -252368,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.19292006,16527 -252380,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.18097937,17457 -252382,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.16867776,18410 -252411,CCCn1nc(C(=O)NNC(=O)CCCOc2ccc(OC)cc2)c2ccccc2c1=O,0,0.25166586,12362 -252412,CC1CCCC(NC(=O)c2cccs2)C1C,0,0.27636722,10830 -252451,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.12861037,21222 -252456,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.07209166,23522 -252464,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CC(C)OC(C)C1,0,0.06097627,23673 -252470,CCCOc1ccc(C(=O)c2ccccc2C(=O)OC2CCOC2=O)cc1OCCC,0,0.3592914,7036 -252471,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl,0,0.2325236,13607 -252472,CC1CCC(NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)CC1,0,0.15852286,19174 -252479,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.076537475,23429 -252481,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccccc1,0,0.07986215,23349 -252497,Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1,0,0.28830013,10171 -252503,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1,0,0.27239573,11077 -252514,COc1cc2ccccc2cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.5353444,2598 -252536,Cc1nc(SCC(=O)N(C)C2(C#N)CCCCC2)c2ccccc2n1,0,0.26823178,11306 -252541,Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F,0,0.1883612,16874 -252543,CCN(C(=O)CN1CCCc2cc(C)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1732934,18052 -252547,CC1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)CC(C)O1,0,0.097286016,22786 -252550,O=C(O)/C=C\C(=O)O,0,0.38223448,6234 -252553,O=C(CN1CCN(C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)CC1)NC1CC1,0,0.13345888,20909 -252566,CCc1nnc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)s1,0,0.17205241,18131 -252590,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.22737555,13966 -252598,CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.40770668,5476 -252611,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.17005648,18299 -252614,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.11708369,21864 -252633,COc1ccc(NC(=O)CN(C)CC(=O)NCCc2ccc(F)cc2)cc1,0,0.12856972,21225 -252638,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccccc1OC(F)F,0,0.29949212,9592 -252662,Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1C,0,0.1249959,21427 -252666,Cc1ccc(Oc2ccc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)cc1,0,0.25511265,12137 -252675,O=C(COC(=O)COc1ccc(Br)cc1)NC1CCCCCC1,0,0.13368846,20896 -252677,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)C1=O,0,0.19893232,16069 -252682,COc1cc(OC)c(C(=O)OCC(=O)NCC2CCCCC2)cc1OC,0,0.1936665,16465 -252687,CCN(C(=O)COC(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13216403,20999 -252695,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4Cl)cc3c2C1,0,0.40753636,5478 -252699,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11090721,22174 -252700,CCOC(=O)C1CCN(C(=O)C(CCSC)NC(=O)COc2ccccc2)CC1,0,0.14660287,20014 -252733,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.19709148,16213 -252741,Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccc(C(C)(C)C)cc2)cs1,0,0.23532459,13421 -252753,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.3248081,8432 -252763,O=C(NC1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.13309713,20933 -252769,Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.10481403,22436 -252771,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(=O)n(C)n1,0,0.17280607,18080 -252784,CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.12107598,21623 -252794,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1,0,0.080892384,23326 -252797,CCN(C(=O)C(C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1,0,0.16231383,18914 -252803,CCN(c1ccc(NC(=O)COC(=O)C(C)N=C2NS(=O)(=O)c3ccccc32)cc1)C(C)C,0,0.26110703,11772 -252804,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09707487,22796 -252807,Cc1cc(C)n(CCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1,0,0.2497423,12489 -252808,Cc1cc(NC(=O)CSCC(=O)OCC(=O)c2cccc(Br)c2)no1,0,0.06968842,23568 -252822,CC1CCCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)C1,0,0.1085294,22286 -252834,N#Cc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.17015928,18294 -252842,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1,0,0.3867049,6097 -252844,CCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.16768542,18488 -252870,CSCCC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)N1C(=O)c2ccccc2C1=O,0,0.10902372,22267 -252872,Cc1ccnc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1,0,0.34928003,7409 -252881,COc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1S(=O)(=O)N1CCOCC1,0,0.1726566,18090 -252896,CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.16549392,18664 -252910,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-],0,0.12872763,21216 -252915,Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1,0,0.12448542,21455 -252919,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc(O)ccc23)CC1,0,0.18674833,16997 -252932,COc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC,0,0.079090945,23373 -252933,COc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.06557294,23627 -252942,Cc1csc(=O)n1CC(=O)Nc1ccc(C(C)C)cc1,0,0.13756233,20637 -252944,COCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.16948119,18350 -252946,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C,0,0.24208829,12977 -252949,CCN(C(=O)CSc1nc(C)nc2sc(C)c(C)c12)c1ccc(F)cc1,0,0.34695345,7504 -252951,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cc1,0,0.20364487,15679 -252968,CC(C)(C)c1ccc(NC(=O)CON=C(N)c2ccccc2)cc1,1,0.37100515,6625 -252976,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.19301467,16519 -252990,CCOc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1OCC,0,0.17658778,17782 -252995,CCOc1ccccc1C(=O)NCC(=O)NCCSc1ccc(Br)cc1,0,0.1601775,19065 -253020,O=C(NCCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.27338585,11007 -253025,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.14771457,19936 -253030,Cc1ccc(C2(C)NC(=O)N(CC(=O)NNC(=O)c3ccccc3F)C2=O)cc1,0,0.2093953,15222 -253042,COc1ccc(C(CNC(=O)COc2cccc(C(F)(F)F)c2)N2CCCC2)cc1,0,0.27660418,10819 -253066,Cc1ccc(NC(=O)CN(C)C(=O)C(C)N2CCN(Cc3ccccc3C)CC2)cc1,0,0.1823623,17341 -253071,CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.13254108,20969 -253079,COc1cc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc(OC)c1OC,0,0.17549878,17869 -253095,CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.07302184,23507 -253109,Cc1cc(C)c(OCC(=O)NCCCn2nc(C)cc2C)c(C)c1,0,0.16251086,18903 -253121,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n1,0,0.19007726,16740 -253130,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.39367095,5882 -253162,CC(=O)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.17667606,17778 -253170,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)NC(=O)NC1C,0,0.08416579,23231 -253192,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.1172807,21854 -253201,COc1ccccc1C(=O)NCCC(=O)NCc1ccncc1,0,0.15575092,19381 -253206,COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.79529727,328 -253211,CCCCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.32834473,8287 -253212,O=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)/C1=C/c1cccc([N+](=O)[O-])c1O,0,0.87620115,117 -253213,COc1cc(Cl)c(NC2=CC(=O)C(=O)c3ccccc32)c(OC)c1,1,0.859451,152 -253230,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1,0,0.24740678,12634 -253233,COc1ccc(C(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCOCC2)cc1,0,0.37344393,6527 -253268,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(OCc3ccccc32)O1,0,0.18809454,16894 -253299,NC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.16438945,18753 -253300,COc1ccc(C(=O)NC(C(=O)NCC2(N3CCCCC3)CCCCC2)C(C)C)cc1,0,0.13600764,20737 -253302,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.5303711,2677 -253308,CSc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.59583575,1764 -253309,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2949096,9832 -253312,CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.23450837,13476 -253317,CS(=O)(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.27065846,11179 -253330,COc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1,0,0.21728821,14661 -253356,O=C(CSc1nnc2ccccn12)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.23180544,13647 -253361,Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12,0,0.3796891,6321 -253368,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccc(Br)cc1,0,0.5019746,3208 -253383,Cc1ccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1,0,0.5144518,2972 -253385,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCOC(C)C)N[C@H]1c1ccccc1,0,0.16333196,18829 -253389,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.4276241,4908 -253404,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2ccc(OC)cc2)N[C@H]1c1ccccc1,0,0.36759967,6761 -253410,CC(C)C[C@@H](CN1C(=O)C(=O)NC[C@@H]1CC(C)C)NC(=O)Cc1ccccc1,0,0.1884841,16865 -253412,CCN1C(=NCCOC)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.123582356,21502 -253437,C[C@@]12C(=O)N(c3ccc(Cl)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5261358,2757 -253446,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.4057387,5519 -253455,CCN1C(=NCCc2ccccn2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.21076928,15131 -253457,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1,0,0.119086795,21749 -253470,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.38882694,6033 -253487,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C,0,0.46578607,3930 -253502,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccc(Br)cc3)c2)cc1,0,0.30898178,9140 -253503,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1,0,0.20272307,15753 -253507,Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.4038046,5572 -253510,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.36110923,6963 -253513,CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.16689818,18559 -253514,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.09465183,22892 -253521,CC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1,0,0.33729082,7905 -253556,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cc1,0,0.14362825,20242 -253558,COc1ccccc1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1,0,0.16689517,18561 -253561,COc1ccc(OC)c(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1,0,0.36436322,6869 -253563,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.22175832,14379 -253573,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18262592,17315 -253585,CC1CN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC(C)O1,0,0.17818603,17648 -253595,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCSc1ccc(C)cc1,0,0.21098885,15114 -253602,COc1cccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)c1,0,0.2189296,14554 -253608,CCCCN(C(=O)CC1CCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10758085,22329 -253622,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1,0,0.07855541,23380 -253623,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)cc1,0,0.23978797,13135 -253627,COc1cc(C(=O)NNC(=O)COc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.07142676,23542 -253635,CCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08996276,23049 -253636,Cc1cc(C)c(NC(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(Cl)c1,0,0.14273483,20304 -253653,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)c(C)c1,0,0.26889774,11268 -253672,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.41958278,5145 -253679,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1,0,0.08755618,23129 -253705,COc1ccccc1[C@]1(C)ON(c2ccccc2C(F)(F)F)C1=O,0,0.57375735,2055 -253710,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.37240317,6566 -253736,Cc1ccccc1-c1cc(C(=O)O)n(CC2CC(c3cccnc3)=NO2)n1,0,0.21317446,14953 -253740,Clc1ccc(-c2cnnc(-c3ccccn3)n2)cc1,0,0.5985228,1730 -253767,O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.2454367,12766 -253800,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC(O)CC1)CCC(=O)N2C,0,0.52816737,2716 -253821,COc1ccc(C(O)Cc2nc3ccccc3n2C)cc1OC,0,0.41737503,5211 -253824,COc1ccccc1CNC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.2584838,11933 -253835,CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3cccc(C)c3)nc2N1,0,0.48003456,3628 -253842,Cc1cc(C)n2nc(S(=O)(=O)N(C)c3ccccc3)nc2n1,0,0.38159788,6253 -253871,C=CCn1c(SCCCC)nc(O)cc1=O,0,0.16516393,18691 -253896,O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)on1,0,0.52590996,2760 -253928,COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1,0,0.18760018,16934 -253934,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.18290524,17295 -253936,CCCSc1n[nH]c(NC(C)=O)n1,0,0.22349799,14256 -253938,CCOc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1,0,0.28259078,10473 -253968,CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.13797727,20611 -254020,CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1,0,0.6349543,1338 -254061,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,0,0.16342348,18818 -254083,COc1ccc(CNc2oc(-c3ccccc3)nc2C#N)cc1,0,0.43274623,4783 -254137,CC1CCCC(C)N1c1nnc(N)s1,0,0.14533114,20103 -254139,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.25011092,12465 -254143,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC(C)C,0,0.21704458,14678 -254166,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.16049841,19048 -254172,CCCc1cc(C(=O)Nc2ccc(C)cc2)no1,0,0.2697215,11226 -254182,O=C(O)CN1C(=O)CCS(=O)c2ccccc21,0,0.08736403,23137 -254189,CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3,0,0.3493758,7405 -254195,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(Br)c2)cc1,0,0.37106925,6623 -254218,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3021678,9470 -254235,Cc1ccc(CN2CCN(CC(=O)N3CCC(C(N)=O)CC3)C2=O)cc1,0,0.12236888,21559 -254247,COc1ccccc1OCC(=O)N1CCNC1=O,0,0.094870314,22883 -254250,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCC2)cc1,0,0.17414264,17982 -254283,Cc1cc(Nc2ccc(C)c(Br)c2)n2nc(C)nc2n1,0,0.33125737,8165 -254318,CCOc1ccc(CN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1,0,0.104692094,22439 -254327,COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1,0,0.1813643,17414 -254333,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,0,0.2545027,12178 -254337,Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1,0,0.6652925,1041 -254339,COC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.44364733,4497 -254342,Cc1cccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)c1C,0,0.2492384,12514 -254350,COC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.16441429,18751 -254351,Cc1cc(C)c(NC(=O)CN2CCN(C)CC2)c(C)c1,0,0.20164907,15837 -254371,c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12,0,0.25101003,12408 -254386,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCCC2)o1,0,0.11167973,22133 -254390,Cc1cccc(N(C)C(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.3116796,9021 -254395,CC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1,0,0.20113777,15884 -254400,COc1ccc(Nc2cc(C)nc3ncnn23)c(OC)c1,0,0.29804537,9683 -254409,CCCc1cc(C(=O)NC2CCCCC2)no1,0,0.20847519,15292 -254414,COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(OC)cc1Cl,0,0.36127567,6957 -254422,CCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1Cl,0,0.4377063,4651 -254431,CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.20786339,15345 -254453,COc1cc(-c2nc(-c3ccc(Br)o3)no2)cc(OC)c1OC,0,0.45293108,4257 -254497,CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.13664275,20698 -254509,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)c1,0,0.1560176,19366 -254534,COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1,0,0.56564146,2166 -254540,CC(c1ccccc1)N1CC(C(=O)N2CCN(c3ccccc3)CC2)CC1=O,0,0.15722764,19270 -254563,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,0,0.119538575,21725 -254568,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OC(C)C)cc1,0,0.36211058,6939 -254569,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1,0,0.10330599,22506 -254570,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1OC,0,0.44264677,4534 -254573,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N,0,0.34620106,7547 -254582,COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.6304209,1384 -254590,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(O)c1)N(c1ccccn1)C3=O,0,0.37301555,6544 -254596,Cc1cc(NC(=O)CSc2nnc(C)c(=O)[nH]2)no1,0,0.08477157,23210 -254601,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c(OC)c1,0,0.36646184,6803 -254607,CCOC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,0,0.12219721,21567 -254635,CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,0,0.25705516,12014 -254637,CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.25618392,12079 -254654,COc1ccc(C2CC(c3ccc(C)cc3)Nc3ncnn32)cc1,0,0.39839053,5743 -254671,COc1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.4935151,3375 -254676,COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(F)c2)c1N,0,0.30202574,9476 -254725,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1,0,0.3720799,6583 -254772,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)ccc2C)c1C,0,0.67141783,989 -254793,CCc1nc(N)c(C#N)c(-c2ccco2)c1C,0,0.47453684,3741 -254820,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.18249531,17320 -254831,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2cc(OC)ccc2OC)C3C1=O,0,0.12774447,21269 -254833,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(Cl)cc2)cc1,0,0.36874196,6713 -254841,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2860016,10286 -254881,CCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.12336177,21512 -254893,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.17049348,18258 -254911,COc1cc(OC)c(Nc2cc(C)nc3nc(C)nn23)cc1Cl,0,0.37867963,6346 -254934,O=C(O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.28906575,10134 -254943,Cc1cc(Nc2ccc(F)cc2F)n2nc(C)nc2n1,0,0.24198993,12985 -254946,CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.40203243,5634 -254955,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(F)ccc2F)c(C)o1,0,0.35143086,7315 -254959,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3c(C)cccc3C)c(C)o2)c1,0,0.2860918,10278 -254967,CN(C)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1,0,0.5924918,1803 -254989,CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(OCC)c(OC)c1,0,0.26441154,11554 -254991,Cc1cccc2c1N(CC(=O)OC(C)C)C(=O)C2=O,0,0.33158082,8143 -254994,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)c1,0,0.10959765,22236 -255013,Cn1cccc1Cc1nnc(SCC(N)=O)n1-c1ccc(F)cc1,0,0.085961714,23171 -255024,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(F)cc1)N2,0,0.22395277,14221 -255053,Fc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.17133474,18188 -255054,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2CCC(C)C)cc1OC,0,0.051048208,23748 -255060,CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC,0,0.2101163,15174 -255068,Cc1ccc(Nc2cc(C)nc3ncnn23)c(Cl)c1,0,0.40235138,5622 -255100,COC(=O)c1cc(NC(=O)c2nccnc2C(=O)O)cc(C(=O)OC)c1,0,0.1787516,17614 -255133,Cc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)o1,0,0.17608823,17826 -255140,COc1ccc(OC)c(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1,0,0.4209428,5102 -255149,COc1ccccc1Nc1cc(C(=O)NCCCN2CCOCC2)c2ccccc2n1,0,0.50866556,3086 -255157,Cc1ccc(OCCNC(=O)c2ccccc2N)cc1,0,0.37754127,6390 -255168,CC1CCN(CC(O)COc2cccc(F)c2)CC1,0,0.15113547,19690 -255171,Cc1cccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.1689314,18389 -255181,Cc1ccc(Cn2ccc(NC(=O)c3cc(CC(C)C)on3)n2)cc1,0,0.32243416,8534 -255185,COc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1OC,0,0.2749514,10907 -255190,COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1OC,0,0.42781585,4905 -255202,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)nc1,0,0.33766845,7888 -255215,CC1(C)Cc2c(C#N)c(NCCCO)nc(-c3ccccc3)c2CO1,0,0.6557134,1142 -255216,Cc1cccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.117883414,21817 -255235,COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC,0,0.2410795,13032 -255256,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCOCC2)cc1,0,0.19850959,16105 -255310,Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1C,0,0.5276407,2724 -255322,Cc1cc(C)n(Cc2ccccc2F)c(=O)c1C#N,0,0.5247969,2776 -255332,O=C1OC(Nc2ccc(Br)cc2F)c2ccccc21,0,0.52453023,2777 -255373,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1OC,0,0.35049075,7360 -255380,Cc1cc(Nc2cccc(C)c2C)n2nc(C)nc2n1,0,0.19087724,16680 -255381,CCCCCOc1ccc(C2NC(=O)NC2=O)cc1,0,0.27497143,10905 -255383,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)o1,0,0.30965814,9121 -255391,CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)c1C#N,0,0.283978,10399 -255402,COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1,0,0.35107276,7335 -255403,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCOCC2)cc1,0,0.09212596,22968 -255409,COc1ccc(CC(=O)Nc2nccs2)cc1OC,0,0.2787425,10696 -255441,CCc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1,0,0.48025763,3619 -255455,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1F,0,0.09620449,22830 -255475,CCc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.33645135,7947 -255489,Cc1[nH]c2ccc(C(=O)OCCN(C)C)cc2c1C,0,0.3405861,7774 -255492,CCCCN(CCCC)CCn1cnc2c([nH]c3ccc(OC)cc32)c1=O,0,0.31600934,8841 -255503,O=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2,0,0.08476488,23211 -255512,CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC,0,0.492833,3392 -255516,O=C(c1ccco1)N1CCN=C1SCc1cccc(Cl)c1,0,0.19990727,15990 -255543,COCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.2097644,15191 -255555,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2OC)cc1,0,0.3836333,6196 -255561,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)CC(C)C,0,0.26403388,11584 -255562,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1Cl)N2,0,0.33031178,8206 -255585,COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1,0,0.470647,3811 -255610,COc1cccc2cc(C(=O)N3CCC(C)CC3)c(=O)oc12,0,0.29080892,10053 -255628,Cc1c(C#N)c2ccccc2n1CC(=O)N1CCc2ccccc2C1,0,0.44127464,4566 -255633,Brc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.4014334,5660 -255652,CC(=O)N1c2ccccc2N(Cc2ccc(C)cc2C)C(=O)C1(C)C,1,0.33486846,8005 -255677,O=C(O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.278631,10708 -255728,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(F)c1,0,0.13924807,20523 -255743,CCN(CC)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.27561745,10863 -255752,Cc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.31030124,9082 -255758,CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.14982301,19783 -255761,CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC,0,0.18457587,17162 -255780,O=C(O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.22459993,14181 -255795,COC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1,0,0.33979914,7809 -255800,COc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1,0,0.18715821,16968 -255804,CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1,0,0.12459006,21448 -255810,Cc1cc(Nc2cc(F)ccc2C)n2ncnc2n1,0,0.33650765,7941 -255818,COc1ccc(Nc2oc(COc3ccccc3F)nc2C#N)cc1,0,0.5631821,2193 -255826,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCC(C)C)c(C)o2)cc1,0,0.085785575,23178 -255839,CCCCCn1c(=O)[nH]c2c(c1=O)CCC2,0,0.23774058,13264 -255841,O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.2494143,12503 -255847,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.15959534,19103 -255857,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.18879,16836 -255894,CCOC(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.20145234,15857 -255895,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCC1,0,0.16458027,18741 -255896,CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.30842212,9169 -255899,Cc1cccc(NCc2nc(-c3ccccc3)no2)c1,0,0.21999651,14491 -255915,CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O,0,0.4124928,5334 -255918,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1,0,0.120443426,21668 -255989,Cc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,0,0.33154443,8147 -256018,O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.14773472,19935 -256034,CCOc1ccc(C2CC(c3ccc(CC)cc3)Nc3nc(N)nn32)cc1,0,0.30985782,9111 -256051,Cc1cccc(OCc2nc(C#N)c(N3CC(C)CC(C)C3)o2)c1,0,0.29105052,10045 -256054,Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)on1,0,0.33554518,7977 -256059,Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1,0,0.24374214,12867 -256061,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.20549314,15541 -256102,COc1ccc(C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,0,0.20499246,15572 -256170,CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1,0,0.40244907,5619 -256177,CCCCN(C)C(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O,0,0.20742756,15385 -256187,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1)O2,0,0.16397086,18783 -256192,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.1447821,20156 -256209,Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.3865006,6109 -256213,CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1,0,0.41722253,5215 -256219,C#CCSc1nnc(-c2ccccc2)c(=O)[nH]1,0,0.13320538,20924 -256257,Cc1ccc(Nc2cc(C)nc3nc(C)nn23)c(C)c1,0,0.21820167,14597 -256258,COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C,0,0.15216106,19619 -256263,Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1,0,0.5294531,2690 -256265,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,0,0.34675628,7514 -256278,COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21,0,0.3425531,7687 -256305,CC(=O)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.21734299,14657 -256341,COc1ccc(C2NC(=O)c3n[nH]c(C)c32)c(OC)c1,0,0.3682369,6735 -256346,COc1cc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc(OC)c1OC,0,0.7792822,389 -256347,CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1,1,0.29962006,9585 -256368,CN1CCN(C(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1,0,0.14731924,19960 -256374,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.15412535,19496 -256395,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.3572832,7108 -256400,COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)c(OC)c1,0,0.27068043,11175 -256403,CCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C,0,0.2364072,13351 -256413,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.18240641,17332 -256449,CC1CCC(NC(=O)Cn2ncc3ccccc32)CC1,0,0.17500629,17914 -256498,CCC1(C(=O)O)NC(c2cc(OC)ccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.15796883,19214 -256520,O=C(NCCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.18627413,17030 -256542,CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1,0,0.46922094,3842 -256562,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1,0,0.23725411,13295 -256607,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1,0,0.0986711,22726 -256627,COC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.17110436,18210 -256635,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2C)c(OC)c1,0,0.15945712,19115 -256637,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.19818807,16131 -256652,COC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21,0,0.10159034,22594 -256682,CCCCN(C)c1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2,1,0.52243185,2823 -256688,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ncccn4)CC3)o2)cc1,0,0.47241804,3781 -256691,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(c2ccccc2)CC1,0,0.2394695,13149 -256703,CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cc(Cl)ccc1OC,0,0.36339492,6903 -256706,COc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC,0,0.45236677,4273 -256719,COCCNS(=O)(=O)c1cccc2cccnc12,0,0.28875208,10149 -256725,CCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O,0,0.18378372,17230 -256756,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.17475775,17932 -256759,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)C)o1,0,0.13696995,20674 -256784,Nc1cc(-c2cccc(F)c2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.62833273,1407 -256793,CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.20692176,15423 -256798,COCCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.13338526,20915 -256821,CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.16305293,18853 -256860,O=c1[nH]n(-c2ccccc2)c(=O)c2ccccc12,0,0.520424,2857 -256881,COc1cccc(-c2nc(CS(=O)CC(=O)O)c(C)o2)c1,0,0.1326485,20964 -256882,CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.21652576,14725 -256884,Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1,0,0.32046205,8612 -256888,COc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.31729043,8764 -256935,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1OC,0,0.21754819,14648 -256959,Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.17847197,17636 -256969,Cc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1,0,0.09355191,22928 -256972,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(O)cc2)on1,0,0.28626168,10266 -256982,COC(=O)c1nc2cc(C)ccn2c1F,0,0.21402042,14884 -256990,Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)s1,0,0.28127235,10551 -257032,Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1,0,0.2676257,11347 -257036,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.20827504,15310 -257038,CCOC(=O)c1cnc2nc[nH]n2c1=O,0,0.18087336,17462 -257071,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Cl)cc1,0,0.47013283,3820 -257078,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.11063017,22184 -257086,CC(=O)N1CCN=C1SCc1ccc(Cl)cc1,0,0.1929339,16524 -257096,O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc(O)c2)N1CCCN1CCOCC1,0,0.26695383,11388 -257131,CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.29625058,9767 -257161,COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)c1,0,0.16814601,18449 -257162,COc1cc(CO)cc(Br)c1OCC(=O)O,0,0.13598943,20742 -257204,Cc1noc(C)c1CSc1nc2ccccc2[nH]1,0,0.23222138,13624 -257215,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)CC1,0,0.1616107,18963 -257216,CCCc1cc(C(=O)NCc2ccc(OC)cc2)no1,0,0.252166,12318 -257258,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.1466222,20011 -257260,COc1ccc(OC)c(S(=O)(=O)n2nc(-c3ccccc3)cc2N)c1,0,0.5166892,2928 -257286,COc1ccccc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.21058187,15143 -257289,O=C(Cc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.20263979,15764 -257336,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.14416426,20195 -257349,O=C(C1CC1)N1CCN=C1SCc1ccc(F)cc1,0,0.15503514,19438 -257352,COc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl,0,0.29825887,9675 -257375,COc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,0,0.18479359,17148 -257385,Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCC(C)CC3)C(C)C)cc2s1,0,0.102256134,22563 -257391,Nc1c(C(=O)CCC(=O)O)oc2ccc(Cl)cc12,0,0.23332815,13558 -257409,CCn1c(=O)cc(C(=O)OC)sc1=Nc1ccc(F)c(F)c1,0,0.31211594,9003 -257442,CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)on2)cc1,0,0.23252326,13608 -257444,CC(C)c1ccc(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1,0,0.362187,6935 -257468,Cc1ccc(-c2noc(CN3C(C)CCCC3C)n2)cc1,0,0.11931716,21739 -257511,COc1cccc(CNc2nc3ccccc3n2CCN2CCCCC2)c1OC,0,0.39985716,5699 -257517,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nc(C)cs2)cc1,0,0.13197438,21019 -257549,COc1cc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc(OC)c1OC,0,0.5843858,1898 -257563,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(Cl)cc3)nn21,0,0.4689192,3849 -257570,CCOC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,0,0.29148355,10021 -257575,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.12948602,21165 -257578,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1,0,0.21993339,14494 -257588,O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1,0,0.11716685,21862 -257590,COc1cc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.44772306,4393 -257593,COc1ccc(N2C(=O)C3CCCN3C2c2cc(OC)c(OC)cc2OC)cc1,0,0.44925347,4349 -257617,C=CCNC(=O)c1cc(-c2ccccc2O)on1,0,0.2506988,12422 -257638,CNC(=O)c1ccsc1NC(=O)c1ccccc1,0,0.1829553,17290 -257640,COc1ccc(-n2nc3c(c2NC(=O)Cc2cccc(C)c2)CS(=O)C3)cc1,0,0.30025876,9560 -257642,C=CCn1c(SCCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15324582,19551 -257645,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2,0,0.108775996,22278 -257663,CCCC(=O)NC(C)c1nc2ccccc2n1C,0,0.22418584,14209 -257664,Cc1cc2oc(C(=O)NCc3ccncc3)c(C)c2cc1C,0,0.38232374,6233 -257668,CCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21,0,0.32396787,8469 -257681,CC(Nc1ncnc2nc[nH]c12)c1ccccc1,0,0.2888426,10146 -257684,COc1ccc(-c2nnc(NC(=O)C(C)C)o2)cc1,0,0.15417573,19487 -257697,COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.31110907,9047 -257698,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(C)on1,0,0.091693975,22999 -257704,COc1cccc(C(c2sc3ncnn3c2O)N2CCc3ccccc3C2)c1,0,0.6360488,1329 -257705,COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12,0,0.35804394,7085 -257708,CCOC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.12907128,21187 -257710,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C(C)(C)C)cc12,0,0.28211674,10502 -257755,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCC(Cc2ccccc2)CC1,0,0.18188196,17385 -257756,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1,0,0.29430324,9862 -257778,CC(=O)C(Sc1ccc2nnc(-c3ccc(C)cc3)n2n1)C(C)=O,0,0.30271584,9445 -257782,Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.32204747,8549 -257785,CCOC(=O)c1sc(NC(C)=O)cc1C,0,0.18517113,17125 -257792,CCOCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.09704689,22799 -257822,CCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.20777369,15350 -257823,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0,0.3730357,6542 -257903,C=C(C)Cn1c(CNC(C)=O)nc2ccccc21,0,0.24729659,12643 -257904,CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1,0,0.4635479,3989 -257920,CCOCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22028297,14468 -257922,Cn1c(=O)c2c(nc(Sc3ncccn3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.19482547,16395 -257929,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2o1,0,0.4654685,3940 -257948,Cc1ccc(C)c2c1sc(=NC(=O)CN1C(=O)CCC1=O)n2C,0,0.1551664,19432 -257958,O=C(Nc1nccs1)c1ccc(Cl)s1,0,0.30354258,9408 -257973,Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21,0,0.15833019,19189 -257981,CC1=C(C(=O)OCC(C)C)C(c2ccccc2Cl)NC(=O)N1C,0,0.20929596,15234 -257989,CCOc1cc(C(=O)Nc2nnc(C)s2)cc(OCC)c1OCC,0,0.3735321,6524 -257993,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccc(F)cc3)cn12,0,0.299256,9608 -257996,Cc1cc2ccccc2n1CCNC(=O)c1cccs1,0,0.31219697,9001 -258002,CCn1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SC(C)C2,0,0.14893946,19852 -258006,COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5)CC4)sc3n2)cc1,0,0.3484246,7436 -258015,Cc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c(=O)n1C,0,0.17023155,18290 -258020,COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SC(C)C2,0,0.08291581,23275 -258035,CCCN(CCC)c1ncnc2nc[nH]c12,0,0.30999115,9098 -258043,CCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.25019842,12457 -258047,CCOC(=O)c1sc(NC(=O)c2ccc(Cl)s2)cc1C,0,0.45231873,4277 -258051,CCCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.5804245,1957 -258053,CCC(CC)C(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.2554359,12124 -258074,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1F,0,0.29873958,9643 -258082,Cc1csc2ncc(C(=O)Nc3ccccc3F)c(=O)n12,0,0.28674224,10248 -258093,O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccco1,0,0.16164696,18961 -258133,CC(C)CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13194571,21022 -258138,Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,0,0.13166726,21035 -258193,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12,0,0.31352216,8942 -258203,Cc1cccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.10748129,22335 -258226,Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)no1,0,0.29691687,9731 -258238,O=c1cc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.350639,7352 -258242,COc1ccc(-n2ncc3c(N4CCN(c5cc(C)ccc5C)CC4)ncnc32)cc1,0,0.6327365,1361 -258284,CN(Cc1ccccc1)C(=O)CCn1c(=O)oc2ccccc21,0,0.17504069,17912 -258289,Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21,0,0.19619906,16286 -258292,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1OC,0,0.40799165,5468 -258295,Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1,0,0.49424997,3361 -258314,CCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09590021,22850 -258320,COc1cccc(-n2c(SC)nnc2-c2c[nH]c3ccccc23)c1,0,0.3430431,7660 -258333,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCCc2ccccc21,0,0.23739336,13289 -258347,COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1,0,0.5209156,2849 -258350,Cn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.3078398,9199 -258355,O=C(c1ccc(Cl)s1)N1CCN(c2nc3ccccc3s2)CC1,0,0.45192322,4285 -258388,Cc1nnc(NC(=O)c2ccco2)s1,0,0.20125172,15873 -258429,CCCC(=O)NCCCc1nc2ccccc2n1C,0,0.1801221,17516 -258438,COC(=O)C1CCN(C(c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.41018444,5403 -258483,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(C)C)cc12,0,0.19779219,16155 -258491,Cc1c(C(=O)NCC(C)C)sc2nc(-c3ccc(F)cc3)cn12,0,0.35955778,7030 -258495,CCCSc1nc2c(c(=O)n1CC)SC(C)C2,0,0.14646973,20032 -258496,CC(=O)NCCc1nc2ccccc2[nH]1,0,0.2781937,10728 -258508,COC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.22951742,13811 -258538,CCc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1,0,0.34691676,7506 -258570,CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1,0,0.51121575,3039 -258583,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1C,0,0.08810161,23103 -258586,Cc1ccnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.14333387,20267 -258588,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1,0,0.121041894,21628 -258591,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(C)(C)C)cc12,0,0.25909406,11891 -258594,COCCNc1oc(-c2ccccc2Cl)nc1C#N,0,0.4268362,4934 -258605,CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccnc1,0,0.1957157,16326 -258607,CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc(F)cc1,0,0.20005079,15979 -258628,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.15049352,19735 -258642,O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCCO2,0,0.69359267,827 -258643,CCOC(=O)N1CCN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC1,0,0.16634364,18595 -258684,CCN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.10057401,22644 -258694,COc1ccc(-c2cn3c(C)c(C(=O)N4CCCc5ccccc54)sc3n2)cc1,0,0.5823685,1931 -258703,COc1cccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)c1,0,0.49950838,3252 -258704,CCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.0802684,23338 -258727,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,0,0.263982,11588 -258738,Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)c(C)c1,0,0.6193639,1494 -258743,COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1,0,0.6653396,1039 -258755,COc1cccc(C(=O)NCCn2ccc3ccccc32)c1,0,0.32611582,8378 -258756,CCCCn1c(C(C)NC(=O)CC)nc2ccccc21,0,0.20917782,15245 -258784,O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1,0,0.1976443,16167 -258787,COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1,0,0.32997173,8219 -258788,CCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21,0,0.26367697,11608 -258797,CCOC(=O)N1CCN(C(c2ccc(Cl)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.4760758,3705 -258802,CC1CN(c2cc(=O)n(-c3ccccc3)c(=O)[nH]2)CC(C)O1,0,0.18982421,16757 -258812,COc1ccc(OC)c(C2CC(=O)NC(SC)=C2C#N)c1,0,0.65367484,1153 -258819,C=CCn1c(=O)c2c(nc3n2CC(C)CN3c2cccc(OC)c2)n(C)c1=O,0,0.33759296,7891 -258826,CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1,0,0.17451926,17950 -258831,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12,0,0.29306394,9929 -258839,CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2,0,0.16593729,18631 -258874,Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1,1,0.39533982,5837 -258884,COc1ccc(OC)c2[nH]c(=O)c(CCNC(C)=O)cc12,0,0.23742928,13282 -258900,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCOCC1,0,0.07644297,23431 -258904,COc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1,0,0.36186564,6946 -258934,CCCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.199289,16040 -258936,CCOCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18241404,17330 -258944,Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.3870014,6088 -258974,CCCSc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.2390636,13175 -258978,CCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.21961194,14513 -258992,Nc1ccccc1SCc1cn2cccnc2n1,0,0.29602474,9777 -259025,NC(=O)c1ccsc1NC(=O)C1CC1,0,0.1795784,17557 -259030,CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.23462008,13468 -259046,C#CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cccc(C)c21,0,0.16533382,18678 -259056,COc1ccc(OC)c(S(=O)(=O)NCc2cn3c(C)csc3n2)c1,0,0.25854176,11929 -259068,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)(C)C,0,0.22613968,14058 -259078,COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1OC,0,0.65699244,1128 -259079,CC(C)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.18982284,16759 -259083,COC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1,0,0.22693378,13999 -259090,CCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.30868578,9151 -259158,Nc1ccccc1C(=O)c1ccccc1,0,0.3347869,8009 -259179,Oc1c(C(c2ccccc2)N2CCc3ccccc3C2)sc2ncnn12,0,0.592665,1799 -259209,CC(C)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.13869108,20567 -259222,COc1cccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)c1,0,0.4255151,4962 -259229,CCSc1nnc(NC(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.21440348,14858 -259237,CCCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09835116,22746 -259240,CCCCCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.25384185,12215 -259259,O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Br)o1,0,0.18253894,17319 -259268,CCOC(=O)c1sc2nc(NC(=O)C(C)(C)C)sc2c1C,0,0.3775118,6394 -259274,CCCCC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.22155611,14391 -259280,Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.38429478,6173 -259285,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1,0,0.3720067,6588 -259295,COc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1OC,0,0.68955684,850 -259309,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,0,0.079005145,23376 -259316,Cc1cccc(-n2ncc3c(NCc4ccccc4)ncnc32)c1,1,0.60383654,1662 -259357,CCn1c(SC)nnc1-c1c[nH]c2ccccc12,0,0.19682847,16237 -259387,Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O,0,0.17046787,18262 -259392,COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1OC,0,0.12617017,21362 -259394,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCCC2)cc1,0,0.38029218,6304 -259402,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.35272792,7262 -259408,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.16520366,18685 -259434,CCN1CCN(C(c2cccs2)C(C)NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.14339276,20263 -259435,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC,0,0.21821171,14596 -259452,CCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1,0,0.20659202,15453 -259477,CCOC(=O)CCC(=O)N1CCNC(=O)C1,0,0.1630779,18852 -259478,CC(C)Oc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.118044384,21803 -259480,Cc1ccn2cc(CNS(=O)(=O)c3ccc(Cl)s3)nc2c1,0,0.2697684,11223 -259481,Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1,0,0.24016973,13099 -259517,C=C(C)Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C,0,0.062980965,23654 -259521,CCCC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.20020437,15965 -259533,Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.58402413,1904 -259544,COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21,0,0.2465579,12693 -259593,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1,0,0.353327,7236 -259604,COc1cc(SC)ccc1C(=O)NC1CCCCC1,0,0.24118342,13026 -259616,Cc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.4510039,4312 -259630,CC(C)CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.26666844,11411 -259644,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1,0,0.45291564,4258 -259646,CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.2623263,11694 -259659,O=C(O)c1ccccc1SCC(=O)N1CCCCC1,0,0.06287921,23655 -259669,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1,0,0.12047429,21662 -259701,CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2,0,0.45558876,4182 -259711,O=C(NCc1ccccc1)c1ccc(CN2CCOCC2)cc1,0,0.20796216,15332 -259720,CC(=O)Nc1nc(-c2ccccc2)nc(C)c1C(C)=O,0,0.24243784,12956 -259752,Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1,0,0.5364381,2574 -259761,CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21,0,0.57911265,1973 -259792,CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1,0,0.30835554,9172 -259793,CSc1nc2ccccc2c(=O)n1N,0,0.27389395,10978 -259813,CCOc1ccc(C(C)NC(=O)CCC(=O)O)cc1,0,0.16201894,18934 -259826,CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C,0,0.22120583,14411 -259844,COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1,0,0.3058832,9283 -259859,Cc1ccccc1OCC(=O)NCCC(=O)O,0,0.058615163,23696 -259870,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC(C)(C)OC3,0,0.32886907,8260 -259884,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07757068,23403 -259889,OC(C#CCN1CCCC1)c1ccccc1,0,0.26272288,11667 -259898,Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C,0,0.5771333,1999 -259913,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.14081748,20422 -259923,CCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.1578247,19225 -259927,CC(C)NC(=O)CCCc1ccccc1,0,0.22044863,14458 -259947,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.14303446,20282 -259949,Cc1ccccc1N(CC(N)=O)S(C)(=O)=O,0,0.14569223,20087 -259951,Cc1c(CN2CCCCC2C)c(=O)n(-c2ccccc2)n1C,0,0.16222335,18920 -259984,COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC,0,0.7204567,658 -259998,O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.24339566,12891 -260000,CC(=O)NC1CSCC1OC(C)=O,0,0.09886558,22720 -260004,Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1,0,0.4077785,5475 -260025,CCOC(=O)c1c(N=CN(C)C)c(C#N)n2c1CCC2,0,0.34193888,7716 -260047,CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12,0,0.15415452,19490 -260066,CN1C(=O)C2C=CC1C1C(=O)N(c3ccccc3)C(=O)C21,0,0.27593988,10855 -260071,CCOc1ccc(C(O)c2nccn2Cc2ccccc2)cc1,0,0.42981797,4845 -260072,Cc1ccc(NP(C)(=O)Oc2ccccc2)c(C)c1,0,0.27982914,10637 -260082,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCO)cc1,0,0.16184795,18947 -260092,Oc1ccc(Cl)cc1/C=N/c1nccs1,0,0.61540455,1541 -260098,CCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1,0,0.100372754,22654 -260107,CCc1cccc(C)c1NC(=O)c1cccc(N(C)C)c1,0,0.34044477,7779 -260119,Cn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.26919892,11256 -260123,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.085369535,23191 -260144,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1,0,0.25876132,11912 -260149,O=C(NCCO)C(c1ccccc1)c1ccccc1,0,0.20383412,15665 -260159,CCCCCCOC(=O)NCC(O)c1ccccc1,0,0.27736107,10768 -260163,COc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1,0,0.29108486,10043 -260226,COc1ccc(NC(=O)c2cccnc2)c(OC)c1,0,0.24201874,12981 -260260,CC1=C(C(=O)OC2CCCCCCC2)C(c2ccc(O)cc2)NC(=O)N1,0,0.3154878,8856 -260271,CC1(C)CC(=O)N(c2ccccc2)C1(C)O,0,0.23961125,13142 -260280,N#Cc1ccccc1Cn1c(-c2cscn2)nc2ccccc21,0,0.57330585,2057 -260289,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.37483913,6488 -260314,CCOc1cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OC,0,0.40781114,5474 -260332,Cc1cc(Cl)cc(Cl)c1OCC(=O)NCc1ccco1,0,0.20028636,15959 -260337,O=C(Nc1ccccc1)c1ccccc1O,0,0.44263935,4535 -260353,CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.3711367,6620 -260361,COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.1719491,18139 -260364,COc1cccc(-c2nc3cc(C)ccc3o2)c1,0,0.5460135,2442 -260395,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NC1CC1,0,0.17355342,18028 -260397,COc1ccccc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O,0,0.28120098,10556 -260422,CCOc1ccc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.22028056,14469 -260437,CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(OC)cc12,0,0.38246325,6228 -260438,O=CN1CCN(C(=O)c2ccccc2F)CC1,0,0.17941219,17569 -260441,Cc1cccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1C,0,0.18519191,17124 -260456,N#CCCN(CC(=O)O)S(=O)(=O)c1ccccc1,0,0.20496304,15574 -260464,COCc1cc(C)nc(N2CCN(c3ccccc3)CC2)c1C#N,0,0.32968384,8228 -260472,CCN(CC)C1=CC(=O)OC12CCCCC2,0,0.23601517,13367 -260503,Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1,0,0.51463825,2968 -260504,CCOC(=O)CNC(=O)CSc1nnc(SCC(=O)NCC(=O)OCC)s1,0,0.17693059,17757 -260512,Cc1csc(NC(=O)c2ccco2)n1,0,0.20381144,15667 -260553,COc1ccccc1OCC(=O)Sc1ccc(C)cc1,0,0.34070954,7767 -260572,CC1=C(C(=O)N2CCOCC2)C(c2cccs2)NC(=O)N1,0,0.1611229,19002 -260614,CCOC(=O)Cn1c(-c2ccccn2)nc2ccccc21,0,0.39453846,5861 -260659,O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1,0,0.60211366,1681 -260662,CCn1c(C)c(C(C)=O)c(N2CCCC2)nc1=S,0,0.20181867,15824 -260673,Nc1cccc(C(=O)Nc2ccccc2Cl)c1,0,0.36703858,6781 -260689,CCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2,0,0.20564763,15529 -260716,CCCCCN=C(C)c1c(O)c2ccccc2oc1=O,0,0.3427107,7679 -260778,C(=N/c1nc2ccccc2[nH]1)\c1cccs1,0,0.5042803,3156 -260798,CCN(CC)CP(=O)(c1ccccc1)c1ccccc1,0,0.23166807,13661 -260814,CCCOc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.4544868,4219 -260822,CCn1c(-c2cc(Br)ccc2O)n[nH]c1=S,0,0.33670345,7930 -260850,COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1C,0,0.61560273,1538 -260854,CCOC(=O)C1CCCN(C(=O)CCc2ccccc2)C1,0,0.17745426,17710 -260884,CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)c(O)c1,0,0.66757625,1016 -260891,Brc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.2503844,12442 -260896,Cc1nc2scc(-c3ccccc3)c2c(=O)o1,0,0.53640425,2576 -260902,CCOC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.35476604,7194 -260905,Cc1c(Cl)cccc1NC(=O)CCN1CCCCC1,0,0.22592726,14074 -260929,CC(C)OC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F,0,0.28831428,10169 -261015,CCP(=O)(c1ccccc1)C(C)(C)O,0,0.24073783,13049 -261016,CC1=C(C(=O)OC(C)C)C(C2CC=CCC2)NC(=O)N1,0,0.13040216,21112 -261024,COc1cc2c(c(O)c1OC)C(=O)C(OC)CCC2,0,0.52448493,2779 -261035,Nc1nc2ccccc2n1CCOc1ccccc1Cl,0,0.562344,2209 -261045,OCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1,0,0.5571135,2289 -261046,CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC,0,0.34259576,7686 -261048,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1,0,0.34334457,7646 -261060,CC1(C)CC(=O)C(C=NCCCO)=C(O)C1,0,0.18425272,17191 -261082,C=CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C,0,0.34947163,7400 -261083,COC(=O)CCC(=O)Nc1ccc(Br)cc1,0,0.13257805,20966 -261099,COc1cccc(N2CCN(c3ncccn3)CC2)c1,0,0.2637149,11605 -261108,COc1cccc(N2C(=O)CC(=O)NC2=O)c1,0,0.21441019,14855 -261130,COc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.7214048,651 -261131,N#Cc1cnn(CC2CCCCC2)c1N,0,0.17553881,17864 -261136,CN(C)CCCCCNCCCNC(=O)/C=N\O,0,0.48171455,3588 -261148,CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1,0,0.21125638,15083 -261200,O=C(CNC(=O)c1ccco1)OCc1ccc(Cl)cc1,0,0.1317586,21030 -261227,CC(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1,0,0.17157318,18163 -261231,CC(OC(=O)C1CC=CCC1C(N)=O)C(Cl)=C(Cl)Cl,0,0.28923967,10127 -261246,CCOC(=O)C(C(=O)Nc1nccs1)C1CCCCC1,0,0.20150167,15852 -261273,Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.06009139,23683 -261289,COC(=O)CCC(=O)Nc1ccccc1C(N)=O,0,0.11339382,22052 -261300,COc1ccc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)cc1,0,0.49656332,3310 -261327,COC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.20942013,15220 -261328,CC(C)(C#N)N([O-])C=C[N+](=O)C(C)(C)C#N,0,0.68904835,854 -261339,CC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,0,0.5001886,3242 -261393,CC(=O)Nc1ccc(N=Cc2ccc[nH]2)cc1,0,0.45859236,4116 -261398,Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1C,0,0.22326162,14276 -261403,O=C1CC(N(O)c2ccccc2)C(=O)N1Cc1ccccc1,0,0.2335549,13536 -261410,O=C1C(C=NCc2cccnc2)=C(O)c2ccccc21,0,0.3518058,7302 -261418,CCOc1cc(-c2nc(-c3ccc(OC)cc3)no2)cc(OCC)c1OCC,0,0.26288956,11655 -261437,CCCCOC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.14537485,20100 -261444,CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O,0,0.48120978,3598 -261451,O=C1CC(c2ccco2)CC(O)=C1C=NCCO,0,0.28563502,10301 -261469,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1nnc2ccccc21,0,0.20361537,15682 -261473,COc1ccc(CCNc2nc(-c3sc(N)nc3C)cs2)cc1OC,0,0.3658438,6823 -261475,COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC,0,0.77101135,415 -261479,CCOC(=O)C(CCc1nnc(N)s1)C(=O)OCC,0,0.23929825,13159 -261484,COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.32748353,8321 -261491,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1,0,0.25990346,11837 -261495,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.5624232,2208 -261526,Cc1cc(C)cc(OCCCCCNCCO)c1,0,0.26843768,11293 -261528,COc1cccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1,0,0.19402428,16442 -261550,CC(C)(C)N(C=C(Cl)Cl)C(=O)NC1CCCCC1,0,0.4435338,4503 -261557,COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.17017256,18292 -261566,CN1/C(=C\C(=O)C(F)F)C(C)(C)c2ccccc21,0,0.42520195,4970 -261585,O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.3004497,9550 -261629,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1OC,0,0.23243904,13614 -261634,Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4C3=O)cccc12,0,0.37592486,6445 -261644,CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(OC)ccc1OC,0,0.31460884,8888 -261661,O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.45981872,4080 -261662,Cc1sc(NC(=O)c2cccs2)c(C(N)=O)c1C,0,0.33959568,7824 -261690,Oc1cnn(-c2ccccc2)c1,0,0.35491288,7188 -261695,O=P(O)(O)/C=C(\Cl)c1ccccc1,0,0.4597618,4082 -261712,CCOC(=O)N(C)OC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18519221,17123 -261724,O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1,0,0.28243345,10478 -261726,COc1ccc(C(=O)NCCSCc2ccco2)cc1OC,0,0.15440638,19473 -261727,CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O,0,0.38046837,6300 -261764,O=C1CCCc2c1[nH]c1c(Br)cccc21,0,0.47263086,3776 -261836,CCOCC(O)CS(=O)Cc1ccccc1,0,0.32265964,8522 -261837,O=C(CSCc1cccc(Br)c1)N1CCOCC1,0,0.089072034,23071 -261844,CC(=O)CCc1c(C)[nH]c2ccccc2c1=O,0,0.1330773,20941 -261847,Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C,0,0.30690715,9243 -261851,CC(C)Sc1nc2ccccc2n1CC(N)=O,0,0.08296984,23273 -261868,CN(C)CCCOC(=O)c1ccc(Cl)cc1,0,0.18396154,17214 -261879,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(F)c(Br)c1,0,0.37573794,6454 -261884,CCCCC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.40331846,5583 -261885,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.1527297,19585 -261892,CCOC(=O)CC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.17737272,17723 -261893,COCCN1C=C(C(=O)OC)C(c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1,0,0.30959186,9125 -261901,CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1,0,0.21253188,14994 -261930,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1,0,0.13358463,20903 -261945,CCCCOC(=O)Nc1nc2ccc(OC)cc2s1,0,0.40404806,5568 -261946,CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1,0,0.32065898,8606 -261956,COc1ccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.2810653,10564 -261965,CCN(CC)CCCCOc1ccccc1OC,0,0.3163706,8822 -261967,CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O,0,0.32885075,8262 -261970,Cc1ccccc1OCCCCCNCCO,0,0.24337767,12892 -261974,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)cc2)CC1,0,0.32632276,8362 -261997,CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.35246295,7273 -262010,CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21,0,0.28126702,10552 -262016,COc1ccc(Cl)cc1NC(=O)CC(C)=O,0,0.14299646,20285 -262024,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/N)C1=O,0,0.56765884,2143 -262058,CCCCCCN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.08491925,23209 -262067,CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N/O)cc1,0,0.60077244,1696 -262088,CCC(CO)N=CC1=C(O)CC(C)(C)CC1=O,0,0.16626897,18604 -262095,CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1,0,0.34585086,7560 -262099,CCOC(=O)C1CCCN(C(=O)c2ccco2)C1,0,0.20380616,15669 -262114,O=c1c2c(nc3c(-c4ccccc4)c[nH]n13)CCCC2,0,0.45702302,4144 -262127,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,0,0.087457664,23133 -262130,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1,0,0.31008604,9094 -262131,Brc1ccc(OCCOCCN2CCOCC2)cc1,0,0.23230758,13618 -262134,Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)c(C)c1,0,0.53559446,2591 -262155,CC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1,0,0.36915675,6703 -262174,COc1cc(C(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc(OC)c1OC,0,0.31777683,8737 -262190,Cc1cc(C)cc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.1387331,20563 -262207,CCN(CC)CCN=C1CCCc2ccccc2N1,0,0.41895548,5166 -262220,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.17879431,17609 -262230,Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.5448193,2453 -262236,COc1cc2oc(=O)c(Br)c(C)c2c(OC)c1OC,0,0.535257,2601 -262240,CCN(CC)CCNC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O,0,0.40327582,5586 -262251,COCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.0858933,23174 -262256,OCCNCCCCOc1ccccc1F,0,0.23273185,13589 -262297,COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1C,0,0.17067799,18241 -262298,COc1ccc(C(C)=O)cc1CSc1nnc(C)s1,0,0.16059963,19040 -262309,Cc1ccc(OCC(=O)NCc2ccccn2)c(Br)c1,0,0.23371762,13523 -262340,Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C,0,0.23891528,13182 -262357,Cc1cn(C(=O)c2cccc(Br)c2)c(C)n1,0,0.29618898,9770 -262358,COc1cccc(CN=CC2=C(O)CC(C)(C)CC2=O)c1OC,0,0.20292653,15731 -262389,CCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22861814,13877 -262393,CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1,0,0.20812248,15323 -262400,COc1ccc2c(=O)cc(C(F)(F)C(F)(F)F)oc2c1,0,0.35584676,7154 -262405,CCOC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C,0,0.13507412,20813 -262469,COc1ccc(NC(=O)Cc2cccs2)c(OC)c1,0,0.20658189,15454 -262493,O=C1C(C=NCCCn2ccnc2)=C(O)c2ccccc21,0,0.4037549,5576 -262499,Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1,0,0.58033234,1958 -262505,CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.23949769,13146 -262530,Cc1c(C)c2ccc(OC3CCCCC3=O)cc2oc1=O,0,0.58375764,1908 -262554,Cc1cc(C)nc(SCc2ccccc2C#N)n1,0,0.42248768,5051 -262559,O=C(COc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1,0,0.12412597,21480 -262562,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1,0,0.306765,9252 -262563,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1,0,0.45112026,4309 -262568,CCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)OC)C(=O)N1,0,0.5484732,2412 -262575,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O,0,0.35013148,7373 -262600,COc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0,0.25498515,12147 -262603,Cc1nnc(SCCC(C)C)[nH]c1=O,0,0.071918964,23527 -262651,CCCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.20708567,15414 -262668,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCN1CCOCC1,0,0.09692522,22806 -262675,Cc1ccc(C)c(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1,0,0.25243184,12306 -262681,CCOCC(O)CSCc1ccc(Cl)cc1,0,0.32003513,8635 -262683,CC(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.18410896,17201 -262685,COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)ccc1OC(C)=O,0,0.52518094,2770 -262686,COC(=O)c1cc(S(=O)(=O)n2nc(C)cc2C)c(Cl)cc1Cl,0,0.40743628,5482 -262689,Cc1ccc(-n2nc(C)c3cc(C(=O)O)sc32)cc1,0,0.2569255,12020 -262701,O=C(/C=N/O)Nc1ccccc1C(=O)O,0,0.17933868,17579 -262708,CCOC(=O)CCc1c(C)nc2cc(-c3ccc(F)cc3)[nH]n2c1=O,0,0.20475201,15595 -262711,O=C(O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.10194973,22575 -262717,CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1,0,0.37266868,6555 -262733,O=C(COc1ccccc1Cl)NCc1ccncc1,0,0.25758323,11985 -262738,O=C(OCC(F)(F)C(F)F)c1ccccc1C(=O)Oc1ccc(F)cc1F,0,0.30971712,9116 -262775,CCCCCCC(N)CC(=O)O,0,0.15638615,19337 -262825,CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2OC)ccc1OC,0,0.25550205,12118 -262898,COc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1,0,0.40811065,5464 -262919,CCOC(=O)/C(C#N)=C1/C=Nc2ccccc2N1,0,0.24867661,12554 -262936,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.21916191,14542 -262960,Cn1c(/C=N/n2cnnc2)nc2ccccc21,0,0.28031677,10606 -262970,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21,0,0.095979825,22842 -262973,Cc1ccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc1,0,0.34509477,7586 -262980,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1,0,0.1344131,20857 -263013,COc1ccccc1OCCCCNCCO,0,0.24625322,12715 -263023,CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.34565952,7567 -263024,O=c1cccc(-c2ccc(Br)cc2)o1,0,0.46706858,3894 -263031,COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1,0,0.3011487,9517 -263032,CC1OC2C(OC1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.25902745,11896 -263059,CCCCOCCCNC(=O)COc1ccccc1,0,0.12519339,21415 -263061,COc1ccc(OC)c2c(C)cc(N3CCCN(C)CC3)nc12,0,0.5748969,2035 -263064,O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2,0,0.6120244,1573 -263080,O=C1CCCCCC1C1(O)C(=O)Nc2ccccc21,0,0.22970772,13799 -263082,CC1(C(=O)O)CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1(C)C,0,0.12528566,21411 -263096,CC(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.29836765,9667 -263097,Cc1cc(C)nc(NC(=O)c2cccc(Cl)c2)n1,0,0.48517355,3530 -263102,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(C)(=O)=O)cc1,0,0.27707714,10784 -263107,Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12,0,0.18115827,17440 -263125,COc1cccc(N(CC(=O)Nc2cccc(F)c2)S(C)(=O)=O)c1,0,0.21443316,14854 -263136,Cc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F,0,0.5678359,2139 -263138,COc1ccc(C(=O)/C=C\N2CCOCC2)cc1,0,0.48098812,3605 -263147,CCc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.4710165,3802 -263151,CCN1C(=O)N(CC)C(O)(c2ccccc2)C1(O)c1ccccc1,0,0.23696633,13319 -263165,O=C(O)c1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1,0,0.102706954,22538 -263179,CC(C)(C)NC(=O)CSc1nccn1Cc1ccccc1,0,0.18696152,16983 -263187,COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1,0,0.626307,1427 -263231,COc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OC,0,0.52374285,2799 -263243,COc1cccc(/C=N\n2c(C)nnc2C)c1OC,0,0.37271777,6554 -263260,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1,0,0.45395848,4234 -263264,CCCCOC(=O)Nc1cccc(C(C)=O)c1,0,0.2229934,14298 -263267,CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1,0,0.16827697,18439 -263284,O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.17264912,18093 -263295,O=C(c1ccccc1)N(Cc1ccccc1)c1ccccn1,0,0.25512445,12135 -263297,Cc1occc1C(=O)N1CCN(c2ncccn2)CC1,0,0.22620876,14053 -263298,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCCCC2,0,0.22675397,14018 -263308,C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1,0,0.3501921,7371 -263309,c1nnc2c3c4c(sc3ncn12)CCC4,0,0.33130425,8163 -263317,Cc1onc(-c2ccccc2)c1C(=O)N1CC(C)OC(C)C1,0,0.22664234,14027 -263325,Cc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.23774366,13263 -263334,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2OC)n1,0,0.10545427,22416 -263336,CC(C)=CCC(C)(C)C1OCCN1C(=O)c1ccccc1,0,0.23099904,13720 -263355,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Cl)c1,0,0.16082537,19025 -263356,CCCCN(C)CCC(=O)Nc1ccc(OC)cc1OC,0,0.15108185,19694 -263360,COc1ccc(-c2nnc(-c3cccs3)o2)cc1OC,0,0.38779178,6061 -263372,CCOC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.1819159,17379 -263381,COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.25141183,12385 -263388,CC(=O)Nn1c(C)nnc1-n1nc(C)cc1C,0,0.111965515,22115 -263398,CC(O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.09937244,22695 -263401,CNCCOCC(O)CSc1ccccc1,0,0.28077883,10586 -263439,O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccccc1,0,0.23989818,13124 -263453,O=C(c1ccccc1)n1ccc2ccccc21,0,0.28641087,10259 -263477,Cc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1,0,0.7035909,760 -263492,OC(c1ccccc1)c1nc2ccccc2s1,0,0.45983747,4079 -263536,COCCCNC(=O)CCCOc1ccccc1,0,0.1695443,18342 -263544,COc1cccc(OC)c1OCCCCN1CCCC1,0,0.28367954,10416 -263558,CCC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.21083471,15128 -263605,CCOC(=O)c1ccc(CSc2n[nH]c(C)n2)o1,0,0.16849253,18428 -263616,CCc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.21497178,14824 -263632,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1,0,0.2631385,11645 -263642,O=C(NCC1COc2ccccc2O1)c1ccco1,0,0.20282687,15740 -263647,CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1,0,0.7518458,512 -263660,CCCCCOC(=O)NCC(O)c1ccccc1,0,0.26212975,11702 -263672,CCOc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.30794767,9194 -263674,O=C(NCCO)c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.20457157,15606 -263675,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.28356484,10421 -263708,CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,0,0.31724513,8769 -263712,CS(=O)(=O)Nc1ccccc1C(=O)O,0,0.12023425,21682 -263718,Cc1c(Br)cc(C(=O)N2CCCC2)c(C)c1C,0,0.32927004,8240 -263726,O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,0,0.18610528,17056 -263729,COc1ccc(C/C(N)=N/n2cnnc2)cc1Cl,0,0.13990612,20485 -263732,Nc1nc(SCc2ccc(Cl)cc2)ns1,0,0.26717818,11371 -263735,COc1ccc(-c2nnc(SCC(=O)NC(C)c3ccccc3)o2)cc1OC,0,0.357494,7101 -263803,CC(C)=CCC/C(C)=C/CC/C(C)=N/O,0,0.491658,3412 -263824,COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC,0,0.3050926,9316 -263838,COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)n[nH]2)c1,0,0.7559744,487 -263853,Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1,0,0.24455708,12820 -263855,NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.19722459,16196 -263876,O=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2,0,0.598843,1726 -263895,CC(C)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.20721397,15402 -263898,CC(C)COC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.16876988,18403 -263911,Cc1ccc(N=Cc2ccc(O)cc2O)cc1F,0,0.6233401,1451 -263912,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cc1,0,0.25282153,12283 -263919,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccn1,0,0.19711505,16209 -263945,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NC1CC1,0,0.25610855,12085 -263957,COc1ccccc1N1CCN(Cc2ccc(OC)c3ccccc23)CC1,0,0.6541542,1151 -263965,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO,0,0.16086204,19021 -263977,CCOC(=O)c1sc(NC(=O)COC(=O)c2ccco2)nc1C,0,0.14340942,20260 -264013,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc2c(c1)OCO2,0,0.20305964,15722 -264053,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CC2=O)cc1,0,0.34462583,7609 -264119,COc1ccccc1C1NC(=O)CS1,0,0.31868812,8692 -264121,CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.23387519,13513 -264137,O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1,0,0.40444195,5557 -264150,COc1ccc(OCC(=O)Nc2ccccc2OC)cc1,0,0.24658863,12689 -264179,O=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O,0,0.06586193,23623 -264186,CCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.122840665,21538 -264187,COC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1,0,0.5758901,2012 -264195,NC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1,0,0.15858974,19167 -264202,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1OC,0,0.30087492,9532 -264209,CCOC(=O)c1ccc(NC(=O)Oc2ccccc2)cc1,0,0.15919289,19128 -264240,Cc1ccc(C)c(OCc2nc(-c3cccnc3)no2)c1,0,0.26615062,11445 -264243,CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1,0,0.6702152,998 -264244,CCCCOCP(=O)(CCCC)COCCCC,0,0.2740543,10967 -264251,COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2,0,0.36443865,6866 -264255,CCOc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1,0,0.32261196,8525 -264259,C=CCc1ccc(OCC(O)COCC)c(OC)c1,0,0.26978463,11222 -264261,CC(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.21554981,14786 -264275,CCOc1ccc(Br)cc1/C=N/O,0,0.54782325,2418 -264280,CC1CN(c2nc(-c3ccccc3)nc3ccccc23)CC(C)O1,0,0.4085297,5453 -264285,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.10997414,22219 -264286,O=C(O)CCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0,0.10943594,22241 -264287,COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.28725073,10220 -264336,CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.45135686,4299 -264340,CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1,0,0.297088,9725 -264374,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)nc(C)n1,0,0.16591267,18633 -264380,COc1cccc(C(=O)NCc2ccccc2OC)c1,0,0.21472335,14834 -264448,COc1ccc2ccccc2c1C(O)c1nccn1C,0,0.56295145,2199 -264456,CCOc1ccc(C(=O)COC(C)=O)cc1,0,0.20103006,15896 -264458,Cc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1,0,0.1758296,17843 -264459,Cn1c(-c2ccccc2)cc(=O)c2ccccc21,0,0.49528965,3338 -264461,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2313265,13691 -264468,CN(C)Cc1c(O)ccc2occ(C(O)c3ccccc3)c12,0,0.45464113,4213 -264492,Cc1sc2nc(SCC(=O)NCCO)n(C)c(=O)c2c1C,0,0.16330224,18834 -264500,CCN(CC)C(=O)C1CCCN(Cc2ccc(N(C)C)cc2)C1,0,0.22806564,13910 -264521,CCc1noc2c1/C(=N\O)CC(c1ccccc1)C2,0,0.2923247,9976 -264537,CCOC(=O)COc1ccc2cc(C(=O)OCC)c(=O)oc2c1,0,0.1788265,17605 -264540,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(Cl)c1,0,0.19631381,16278 -264564,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC,0,0.35384297,7221 -264585,CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O,0,0.31670296,8799 -264586,CCOc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.14969341,19794 -264601,COC(=O)c1cc(OC)c(OCc2cc(C(=O)OC)oc2C)c(OC)c1,0,0.48178577,3586 -264614,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.41037443,5397 -264617,CCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C,0,0.22457023,14183 -264625,Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCOCC1,0,0.18396725,17213 -264626,CCSc1nsc(SCC)c1C(N)=O,0,0.24025948,13089 -264633,CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1,0,0.22323726,14280 -264637,CN(CP(=O)(O)CCc1ccccc1)S(C)(=O)=O,0,0.22258733,14317 -264641,CCNC(=O)C1(c2ccccc2)CCCC1,0,0.23383072,13517 -264653,O=C(O)c1cccc(NC(=O)c2ccccc2)c1,0,0.125717,21383 -264656,Nn1c(Nc2ccccc2)nc2ccccc2c1=O,0,0.50289506,3188 -264671,O=C(CSc1ncccc1C(=O)O)c1ccccc1,0,0.10447024,22451 -264673,CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.22532044,14127 -264687,CN1C[N+]([O-])=C(c2ccccc2)C1(C)C,0,0.26958,11233 -264720,COC1=CC(=O)OC12CCCCC2,0,0.25429276,12188 -264729,CCCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.08873128,23083 -264744,O=C(O)CCCC(=O)NCCCCc1ccccc1,0,0.120288,21679 -264749,COc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1,0,0.21307376,14960 -264763,NC(=O)CCc1c[nH]c2ccccc12,0,0.1294995,21164 -264776,Cn1c(O)c(C=Nc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.15143858,19674 -264777,COc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.5706651,2094 -264783,CCNC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O,0,0.2103622,15154 -264788,O=C1C=C(O)CC(c2ccc(Cl)cc2)C1,0,0.35458112,7201 -264805,N#CC1=C(N)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C2CCCC=C12,0,0.5288836,2703 -264821,COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1,0,0.61852056,1501 -264833,COCc1cc(C)nc(Nc2cc(C)ccc2C)c1C#N,0,0.5485166,2410 -264873,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1,0,0.47479403,3736 -264885,Cc1ccc(C(C)C)c(OCCCN2CC(C)OC(C)C2)c1,0,0.34069225,7768 -264886,O=C(O)CCCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.09320744,22938 -264906,CCn1c(C(O)c2ccccc2)nc2ccccc21,0,0.3714087,6613 -264924,COc1ccc(C(=O)SC2=NCCS2)cc1OC,0,0.1853918,17111 -264944,COc1ccc(OC)c(N=C2C(=O)Nc3ccccc32)c1,0,0.7511067,515 -264979,COc1ccc(OC)c(N(CC(=O)NCc2ccccn2)S(C)(=O)=O)c1,0,0.23534915,13420 -264990,COc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c1,0,0.13255535,20968 -264992,O=C(Nc1cc(=O)c2ccccc2o1)N1CCOCC1,0,0.15194696,19640 -264994,CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.2310356,13719 -265011,CCOc1ccc(Nc2ncnc(N)n2)cc1,0,0.32515544,8415 -265032,CCOC(=O)C(C(=O)OCC)C(C)C#CCN1CCCCC1,0,0.2175605,14645 -265097,CCC1(C)N(O)C(C)(C)C(c2ccc(OC)cc2)=[N+]1[O-],0,0.17525825,17892 -265101,Cc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1,0,0.17723998,17732 -265111,CCn1c(-c2ccccc2O)n[nH]c1=S,0,0.24743457,12631 -265130,Cn1c(O)c(C=NCCOc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.055050492,23717 -265137,CCc1nccn1S(=O)(=O)c1ccc2ccccc2c1,0,0.33592826,7958 -265151,COc1ccccc1N=Cc1c(O)n(C)c(=O)n(C)c1=O,0,0.13988358,20489 -265157,CCNC(=O)CCC(=O)Nc1cc(Cl)ccc1C,0,0.23010918,13776 -265217,CC(=O)c1ccc(OCC(C)C)c(CC(C(N)=O)C(N)=O)c1,0,0.105351575,22423 -265252,COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c(OC)c1,0,0.14645201,20034 -265257,CC(C)CC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.11759328,21834 -265276,COc1ccccc1NC(=O)CSc1ncn[nH]1,0,0.13734077,20650 -265280,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1,0,0.2729627,11025 -265335,CCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.35505533,7185 -265351,COc1ccc([C@H]2CC(=O)C=C(c3cc(C=O)ccc3OC)C2)cc1,1,0.8210515,241 -265380,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc3ccccc3c1)C2,0,0.21117012,15094 -265407,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.23206167,13632 -265416,CCc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)o1,0,0.22806263,13912 -265431,COc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.22715242,13985 -265437,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccccc4Cl)c2C3=O)cc1OC,0,0.5007205,3235 -265445,CCOc1cc(C)nc(N2CCC(C(=O)NCC3CCCO3)CC2)n1,0,0.18229336,17350 -265449,COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1OC,0,0.5298069,2684 -265457,N#Cc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1,0,0.6241081,1446 -265469,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.28548625,10312 -265491,CCOc1ccc(NC(=O)COc2ccc(N3CC(C(N)=O)CC3=O)cc2)cc1,0,0.13116606,21063 -265500,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.15640146,19335 -265537,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1,0,0.59565884,1768 -265549,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.15195459,19639 -265550,CCOc1cc(C)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.19682607,16238 -265555,COc1ccc([C@H]2CC(=O)C=C(c3cccc(C(C)C)c3)C2)cc1,0,0.55411935,2335 -265559,O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.5037944,3167 -265573,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0,0.21374136,14908 -265607,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1OCc1ccccc1)C2,0,0.2018286,15822 -265620,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.2593294,11879 -265630,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.3623487,6927 -265632,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.28600782,10285 -265637,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.14291072,20291 -265638,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.13413732,20875 -265651,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1F,0,0.7329762,592 -265678,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1,0,0.19884805,16080 -265681,CC(C)(C)OC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.23003916,13780 -265684,CC(C)(C)OC(=O)Nc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.22079384,14434 -265688,CC(C(=O)N1CCOCC1)c1ccccc1,0,0.1695047,18346 -265701,CC(NC(=O)Cc1ccccc1)C(=O)O,0,0.17139526,18182 -265714,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)C1N2C(=O)OC(C)(C)C,0,0.32254153,8528 -265715,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)C1N2C,0,0.36206594,6942 -265738,O=C1CC(c2ccccc2)CC(=O)N1c1ccc(C(F)(F)F)cc1,0,0.34495202,7594 -265742,CCN(CC)C(=O)/C=C/c1ccccc1,0,0.60491407,1654 -265751,CCOC(=O)C1=CC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.4157665,5255 -265762,C=CC[C@]12CCc3ccccc3C1N(c1ccc(C(=O)OCC)cc1)C2=O,0,0.31574854,8850 -265806,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.32538956,8405 -265809,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.41020787,5401 -265813,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)c1,0,0.26769358,11344 -265820,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.3274297,8324 -265824,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1,0,0.2598915,11840 -265848,C[C@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.16989157,18312 -265850,C[C@@H](NC(=O)c1nc[nH]c1C(=O)OCc1ccccc1)c1ccccc1,0,0.25970963,11856 -265854,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.21868668,14563 -265863,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CC1,0,0.17117094,18205 -265865,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)N2CCCC2)c1,0,0.21527562,14800 -265908,O=S(=O)(N(Cc1ccccc1)[C@@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@@H](CO)Cc1ccccc1,0,0.37736493,6398 -265910,COC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.20435154,15626 -265941,Cc1cc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc([N+](=O)[O-])c1,0,0.24060391,13059 -265966,O=S(=O)(NCc1ccc(F)cc1)c1ccc(Br)cc1Br,0,0.24647184,12701 -265974,COc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C(C)(C)C)CCC2=O)cc1,0,0.32205895,8548 -265979,COc1ccc(SCCN2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1,0,0.07569615,23442 -265992,O=C1CCC[C@@H]2Cc3nc4ccc(Cl)cc4cc3[C@@H]3CCN1[C@H]23,0,0.5204105,2858 -266018,O=C1CC[C@H](O)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1,0,0.23502004,13440 -266022,O=C(N[C@H]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1)OCc1ccccc1,0,0.176772,17771 -266026,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1,0,0.21665756,14717 -266035,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,0,0.1962166,16284 -266048,C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C,0,0.24528679,12774 -266066,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,0,0.21019928,15164 -266067,NC(C(=O)O)C1CC(Cl)=NO1,0,0.14788672,19919 -266097,Cc1ccccc1NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.11460032,21987 -266098,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O,0,0.7876227,355 -266127,O=C(O)CCn1ccnc1-c1ccccc1,0,0.23543689,13413 -266129,Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3,0,0.26549724,11489 -266135,Cc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1,0,0.27226767,11081 -266138,COC(=O)CSc1nc2ccc(NC(C)=O)cc2s1,0,0.13180648,21029 -266142,COc1ccc2[nH]c3ccc(OC)cc3c2c1,0,0.6398448,1287 -266177,Cc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1,0,0.2080972,15325 -266185,COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1,0,0.17271979,18084 -266221,COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1,0,0.6137682,1557 -266225,CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21,0,0.56252706,2207 -266247,O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O,0,0.16985904,18315 -266251,Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.14371406,20232 -266253,COCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.29112428,10040 -266270,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccco2)cc1,0,0.20251033,15773 -266280,CCCC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1,0,0.08515629,23196 -266282,CC(=O)Nc1c(C(=O)O)[nH]c2ccccc12,0,0.10439478,22459 -266288,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1,0,0.31613395,8833 -266297,OC1CCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)CC1,0,0.20420016,15639 -266302,Cc1ccc(Cn2nnnc2CN2CCC(O)(c3ccccc3F)CC2)cc1,0,0.34029737,7788 -266312,CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OCC)cc1,0,0.17265457,18092 -266356,Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.3127691,8980 -266359,Cc1nonc1NC(=O)CSc1ccc(-c2ccccc2)nn1,0,0.18107016,17447 -266364,CCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.19912295,16055 -266422,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.20774081,15352 -266475,Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1,0,0.24054885,13066 -266531,CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)c1,0,0.22516827,14138 -266542,Cc1ccc2oc(-c3ccc(NC(=O)c4cccnc4)cc3)nc2c1,0,0.52206814,2833 -266546,O=C(O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.18060859,17479 -266548,COc1cccc(NC(=O)CCN2CCN(C)CC2)c1,0,0.17967214,17549 -266551,O=C(O)CC1SC(=O)NC1=O,0,0.15841413,19182 -266557,Cc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1,0,0.18345512,17248 -266564,COc1ccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1,0,0.22114182,14415 -266589,Cn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.24808617,12589 -266613,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0,0.24886866,12542 -266614,COc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC,0,0.21622571,14749 -266617,CCC(=O)N(CC)c1nc(-c2ccc(OC)cc2)cs1,0,0.3645952,6859 -266618,Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1,0,0.37354815,6523 -266620,O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1,0,0.1481031,19903 -266625,CC1CCCN(C(=O)Cn2nnc(-c3cccnc3)n2)C1,0,0.09969509,22682 -266634,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1cccc(F)c1,0,0.36048517,6993 -266643,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(C)(=O)=O)c1,0,0.23920791,13162 -266683,CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1,0,0.53186417,2656 -266755,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCCN1CCOCC1,0,0.2966051,9748 -266760,COc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1,0,0.25364447,12229 -266778,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(O)(c2cccnc2)CC1,0,0.14121608,20398 -266792,C=CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC,0,0.097209595,22792 -266796,CC(=O)c1ccc(NC2CC(O)C(O)CO2)cc1,0,0.30385363,9390 -266808,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC,0,0.6089742,1605 -266859,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.34231588,7696 -266877,COCCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.096885465,22807 -266881,COc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1,0,0.35846472,7068 -266882,CCNc1oc(COc2cccc(C)c2)nc1C#N,0,0.47978297,3632 -266888,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.14858364,19868 -266923,CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.09673056,22810 -266937,Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1,0,0.12588635,21373 -266944,Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccs3)C2)n1,0,0.27442557,10940 -266982,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccccc1,0,0.1574045,19259 -266986,Cn1nnnc1SCC(=O)NC(C)(C)C,0,0.16530804,18680 -267019,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.15341759,19542 -267023,COc1cccc(C2(O)CCN(C(=O)c3cccs3)CC2)c1,0,0.2682221,11307 -267030,COC(=O)c1oc2ccc(OC)cc2c1N,0,0.3609253,6968 -267031,COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1,0,0.20841068,15299 -267042,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccoc1C,0,0.14594495,20069 -267047,CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.22007132,14486 -267077,Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n1,0,0.172406,18106 -267104,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1,0,0.24018002,13098 -267115,CC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12,0,0.38554528,6142 -267120,CCOc1cc(C2CC(=O)Nc3cc(C)c(C)cc32)ccc1O,0,0.73178387,599 -267152,Cc1cc(C)c2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1,0,0.15529959,19417 -267159,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21,0,0.17977518,17539 -267172,COCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2ccccc2c1=O,0,0.21165809,15048 -267177,O=C(COC(=O)c1ccco1)NCc1ccco1,0,0.1211411,21618 -267178,O=C(/C=N/O)Nc1cccnc1,0,0.37732443,6400 -267188,CCCCC(CC)C(=O)Nc1ccc(Cl)cn1,0,0.25789586,11971 -267190,O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12,0,0.6600801,1093 -267202,Cc1nc(SCC(=O)N2CCC(C(N)=O)CC2)n[nH]1,0,0.10279182,22533 -267208,COc1cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc(OC)c1OC,0,0.5583134,2271 -267213,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1,0,0.2452319,12778 -267234,Cc1cnn(C2CCN(C)CC2)c1N,0,0.22661129,14029 -267261,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.250076,12470 -267265,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1ccccn1,0,0.13368568,20897 -267277,CCCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C,0,0.14084682,20421 -267279,COCCCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.09619199,22831 -267300,Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,0,0.3778333,6374 -267338,CC(=O)Nc1ccc(NC(=O)CSC2=NCCS2)cc1,0,0.12058205,21656 -267340,COc1ccc(N2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)cc1,0,0.13483153,20825 -267378,Cc1cccc(C)c1NC(=O)c1ccc(-n2cnnn2)cc1,0,0.41220668,5344 -267394,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1,0,0.16373543,18802 -267414,CN1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2C1=O,0,0.1506227,19726 -267429,Cc1cnc(C(=O)Nc2ccc(N3CCOCC3)cc2)cn1,0,0.25883237,11907 -267456,CCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08358807,23249 -267478,CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22515795,14139 -267481,COC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)c1,0,0.2286869,13867 -267485,COC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3,0,0.3719568,6593 -267486,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.17748013,17704 -267493,CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1,0,0.24372724,12868 -267503,COCCN(Cc1cc2cccc(C)c2n2nnnc12)C(=O)C(F)(F)F,0,0.25867832,11917 -267533,COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3)cc2c1,0,0.16231824,18913 -267554,CC(=O)OC(C(=O)NC1CCCCC1)c1ccccc1,0,0.16567601,18652 -267556,Cn1c(C(O)c2ccccc2F)nc(Cl)c1Cl,0,0.3984902,5742 -267561,CCOc1nc(OCC)nc(N2CCC(C)CC2)n1,0,0.26555586,11483 -267565,CCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1,0,0.29015738,10078 -267576,CCC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.26482582,11520 -267578,O=C(C1CCCCC1)N1CCC(n2nnc3ccccc32)CC1,0,0.09593145,22845 -267591,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1,0,0.26192427,11709 -267597,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.20968576,15200 -267611,CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCO)CCO)c1,0,0.13559207,20773 -267662,CCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.3316166,8141 -267749,CC(=O)Nc1ccc(OC(=O)N2CCCCC2)cc1,0,0.22579844,14082 -267761,COc1ccccc1NC(=O)CSc1nnc(C)n1CCc1ccccc1,0,0.23722081,13300 -267764,Cc1cc(C)cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)c1,0,0.16982783,18318 -267769,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C(C)=O)c1C,0,0.28451994,10369 -267790,CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)C1,0,0.14904256,19841 -267805,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C)s3)C2)n1,0,0.3159903,8843 -267829,CCn1c(COc2ccccc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC,0,0.17894965,17591 -267862,O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1,0,0.20664558,15450 -267909,CC(=O)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.5033175,3179 -267912,CCc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.19062075,16696 -267919,Cc1cc(C)c2nc3c(c(C(=O)O)c2c1)CCC3,0,0.31941953,8666 -267921,Cc1ccc(S(=O)(=O)N2CCCC2)cc1S(=O)(=O)N1CCCC1,0,0.15731198,19266 -267937,Cc1nc2ncnn2c(Nc2ccc3c(c2)OCCO3)c1C,0,0.60797757,1612 -267950,CCOC(=O)Cc1nnc2c(Nc3ccc(Cl)cc3)nc3nonc3n12,0,0.2932433,9917 -267959,CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1,0,0.23670465,13335 -267965,CC(C)OC(=O)C1C(=O)NC2(C)CC1c1ccccc1O2,0,0.2568098,12027 -267971,CCCC(c1nnnn1CCc1ccccc1)N1CCN(C2CCCC2)CC1,0,0.10926172,22252 -267979,CCOC(=O)c1ccc(Nc2c(CC)c(C)nc3ncnn23)cc1,0,0.3411334,7747 -268016,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.2662479,11437 -268023,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.27828634,10721 -268036,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.2303955,13758 -268037,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.2126703,14982 -268050,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(=O)O,0,0.13554783,20777 -268061,Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br,0,0.1514511,19673 -268070,COc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.26695573,11387 -268071,Cn1c(=O)c2c(nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)n(C)c1=O,0,0.19977653,16004 -268088,COCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1C(C)C,0,0.12828213,21236 -268098,COC(=O)CCC(=O)Nc1cccc(Cl)c1,0,0.11473339,21981 -268104,O=C(O)CCN1CCc2ccccc21,0,0.19230771,16564 -268123,C=CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.28097585,10571 -268132,CCCC(=O)N1CC2(CCC)CN(C(=O)CCC)CC(CCC)(C1)C2=O,0,0.19900693,16065 -268139,CC1Cc2cc(C(=O)O)ccc2O1,0,0.14717016,19969 -268144,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1,0,0.17083971,18230 -268147,CCOC(=O)c1nnn(-c2nonc2N)c1CNC(C)C,0,0.2942192,9869 -268173,C=CCSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,0,0.53188145,2655 -268175,COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1C,0,0.098681964,22725 -268196,CCn1c(Cc2ccccc2)nnc1SCC(=O)OC(C)C,0,0.08252401,23284 -268200,Cn1c(CSc2nc3ccccc3s2)nc2ccccc21,0,0.59205586,1809 -268216,Clc1ccc(NCc2nncn2-c2ccccc2)cc1,0,0.39128584,5958 -268222,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.2546484,12167 -268223,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1,0,0.35073408,7347 -268231,O=C1CC(c2ccccc2)Sc2ccccc2N1,0,0.42077884,5107 -268237,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.093035474,22942 -268243,CC(=O)Oc1ccc2oc3c(c2c1)C(=O)CCC3,0,0.28825173,10174 -268260,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1,0,0.1889998,16816 -268273,COCCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(OC)cc1,0,0.20453686,15609 -268275,CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)NCc3ccco3)n12,0,0.35263807,7268 -268299,CCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.518763,2887 -268314,Cc1nc(N)nc(C)c1Cc1ccccc1,0,0.3422366,7701 -268316,CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O,0,0.2108636,15126 -268322,COC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1,0,0.06755038,23603 -268333,CC(C)C(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1,0,0.10921738,22255 -268351,Cc1ccc(C)c(CN2C(=O)C(C)Oc3ccc(C)cc32)c1,0,0.34825158,7449 -268371,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1,0,0.16698523,18549 -268395,CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3[nH]2)c1,0,0.50905585,3080 -268401,COc1ccc(-c2nnc(SC)n2C)cc1,0,0.23674649,13334 -268403,Cc1cc(C)c2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.14532453,20104 -268414,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1,0,0.20526052,15556 -268438,Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1,0,0.41365755,5298 -268445,CCN(CC)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.22666155,14025 -268451,Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1C,0,0.08889128,23078 -268456,COC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.30454725,9345 -268458,OCCNc1ncnc2ccc(Br)cc12,0,0.45229018,4278 -268476,CC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccccc3)cc2)C1=O,0,0.28407168,10394 -268481,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C(C)C)cc1,0,0.13436595,20861 -268490,Cc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1,0,0.3850277,6156 -268503,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1,0,0.30229113,9468 -268519,COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1,0,0.56801116,2135 -268562,COCCc1nnc(NC(=O)Cc2ccccc2)s1,0,0.26932964,11247 -268574,COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3C)C2)n1,0,0.46774897,3874 -268577,COc1ccc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)c(OC)c1,0,0.13617192,20728 -268584,CCOCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.16609675,18619 -268601,Cc1cc(NC(=O)c2oc3ccccc3c2C)ccc1-n1cnnn1,0,0.5616642,2221 -268611,CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC2CCCCC2)CC1,0,0.14011024,20470 -268619,O=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1OC(CO)C(O)C1O,0,0.26223612,11697 -268632,CCCCC(CC)C(=O)NCc1ccccc1OC,0,0.17764324,17695 -268634,Cc1nnc(SCCOC(N)=O)n1C,0,0.14269198,20306 -268642,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1,0,0.06762802,23600 -268643,CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C,0,0.2356158,13394 -268663,CCOc1cc(OCC)cc(C(=O)Nc2cccnc2)c1,0,0.25937554,11875 -268676,Cc1cc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)ccc1-n1cnnn1,0,0.35296434,7246 -268678,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)c2ccco2)cc1,0,0.3596303,7024 -268682,COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1,1,0.24975747,12487 -268692,CCOc1ccc2nc(-c3ccccc3)[nH]c2c1,1,0.5691883,2117 -268711,Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccnc1,0,0.38589844,6129 -268716,CCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC,0,0.4023073,5626 -268728,Cn1c(C(=O)OCC(=O)NCC2CCCO2)cc2sccc21,0,0.14921099,19829 -268740,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.17297566,18069 -268742,Cc1cccc(C)c1NC(=O)CSCCO,0,0.14407532,20203 -268751,c1ccc(-n2c(-c3ccncc3)nnc2-c2cccs2)cc1,0,0.54465973,2457 -268797,CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1,0,0.18911117,16808 -268818,CCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.15818557,19198 -268824,CC(C(=O)O)n1nc2ccccc2n1,0,0.20657857,15455 -268832,O=C(O)CCn1[nH]c(=O)ccc1=O,0,0.13355242,20905 -268858,COC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.17383763,18008 -268906,COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC,0,0.6899163,846 -268912,Cc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.7701807,422 -268920,CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.09448356,22894 -268930,COc1cc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2cc1OC,0,0.7067623,738 -268933,Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1,0,0.20112641,15885 -268978,CCCn1nnc(NC(=O)COc2ccc(Cl)cc2)n1,0,0.22534893,14122 -268986,C=CCN1C(=O)C2C(C(=O)NCc3ccccc3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C,0,0.09372415,22922 -268987,CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C,0,0.35053545,7358 -269013,CCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,0,0.572772,2066 -269032,O=C(CN1C(=O)CSC1=O)Nc1ccc(F)c(F)c1F,0,0.049480308,23756 -269041,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC,0,0.20875378,15278 -269044,CCCCNC(=O)CSc1nnc(-c2ccco2)n1C,0,0.11072643,22181 -269049,CCc1cc2ccccc2nc1SCC(=O)Nc1cc(C)on1,0,0.26355118,11616 -269067,COC(=O)Cn1c(=O)sc2ccccc21,0,0.10584125,22398 -269071,Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1,0,0.73736274,575 -269076,CCN1CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.21856563,14574 -269093,Cc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1,0,0.27508217,10898 -269095,O=C(O)CSCC(=O)NCc1ccccc1,0,0.04439814,23773 -269097,CCOc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1,0,0.37314498,6539 -269110,COC(=O)Cc1nnc(N)s1,0,0.12900753,21197 -269111,COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.1993652,16033 -269163,COC(=O)c1cn(-c2ccccc2)nc1C(=O)OC,0,0.2207258,14439 -269207,O=C(O)C1C(c2ccccc2)C(C(=O)OCCCO)C1c1ccccc1,0,0.19167145,16619 -269221,O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1,0,0.34785986,7466 -269223,COC(=O)c1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.08679516,23152 -269228,CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)c(C)c1,0,0.42876276,4875 -269235,COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.31293237,8970 -269240,O=C(O)c1n[nH]c2c1CCCC2,0,0.12926562,21175 -269261,COc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1,0,0.32924834,8241 -269266,COC(=O)Cc1[nH]nc2c1C(c1cccc(OC)c1OC)C(C#N)=C(N)O2,0,0.3451835,7581 -269268,CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.37437284,6499 -269296,CCOc1ccccc1NC(=O)CSc1nnc2c(CC)c(C)nc(N)n12,0,0.1306654,21096 -269315,CCOCCCNc1ccc(-c2ccccc2)nn1,0,0.264268,11568 -269320,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.23861963,13202 -269332,O=C(O)c1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.17759846,17698 -269351,CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.20716223,15406 -269364,CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C,0,0.5016608,3211 -269372,N#CCCCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.55072594,2380 -269375,COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1,0,0.2546124,12170 -269401,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC,0,0.25628176,12070 -269415,COC(=O)C1=C(N)Oc2cc(N(C)C)ccc2C1c1ccccc1OC,1,0.72513384,633 -269451,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)n2)cc1OC,0,0.16511725,18696 -269453,CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.25545612,12121 -269455,C/C(Cl)=C/Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.35129952,7324 -269464,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccc(OC)c(OC)c2)n1,0,0.44299746,4521 -269475,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)c1,0,0.28061917,10594 -269492,Cc1ccc(Cl)cc1N1CCN(Cc2nnnn2C2CCCCC2)CC1,0,0.14144835,20389 -269500,COCC(=O)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.083346516,23262 -269504,COc1cc(NC(=O)CSc2nccc(C)n2)c(C(=O)O)cc1OC,0,0.18382902,17223 -269517,COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1OC,0,0.11953139,21726 -269528,CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N,0,0.2097326,15194 -269550,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,0,0.6598905,1094 -269561,c1ccc(Nc2nc(-c3cccs3)cs2)nc1,0,0.4140553,5290 -269602,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3cccnc3)o2)c1,0,0.275105,10897 -269608,CCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1,0,0.06654607,23613 -269614,CC1CCCCN1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.17850833,17633 -269619,CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1,0,0.2009199,15904 -269641,Cc1cnc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1,0,0.35534096,7173 -269642,Cc1ccc2c(c1)NCCO2,0,0.29946083,9596 -269651,c1ccc2sc(N3CCN(Cc4nnnn4CC4CCCO4)CC3)nc2c1,0,0.23179907,13648 -269696,CCc1nc(NCCc2ccccn2)c2nnn(Cc3ccccc3F)c2n1,0,0.35862628,7058 -269714,Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1,0,0.16672538,18568 -269750,CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,0,0.33214542,8119 -269768,CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12,0,0.19400048,16444 -269772,COC(=O)CCC(=O)c1oc2ccccc2c1N,0,0.111462384,22150 -269830,CC(C)c1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.07881908,23377 -269836,Cc1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.7312628,603 -269846,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1,0,0.20876788,15276 -269847,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.10058122,22643 -269853,O=c1c2c(nc3cc(-c4ccc(F)cc4)[nH]n13)CCCC2,0,0.38389048,6188 -269873,COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O,0,0.14043705,20448 -269880,Cc1ccc(NC(=O)N2CCC(C(=O)NCC(C)C)CC2)cc1,0,0.164726,18728 -269883,CCOC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)cc1OC,0,0.21882968,14558 -269884,COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)cc1,0,0.13910618,20532 -269895,Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3613374,6956 -269917,CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.080929205,23322 -269931,COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1,0,0.16519679,18689 -269932,Cc1c(C)[n+](=O)c2c(n1[O-])CCCCC2,0,0.1621218,18930 -269967,COC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C,0,0.35589704,7152 -269974,CC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.17801397,17669 -269975,CCCn1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21,0,0.2321077,13628 -270014,Cc1c(N=Cc2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.8103889,278 -270036,CC(C)C1CC(c2csc(N)n2)CCO1,0,0.2143958,14859 -270065,COCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.13676314,20693 -270110,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12,0,0.42686102,4932 -270117,O=C(CN1CCC(NC(=O)c2ccccc2)CC1)NCc1ccccc1F,0,0.1560524,19362 -270125,C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC,0,0.2340456,13505 -270127,Cc1cnc(C)c(N2CCC(C(=O)NCc3cccs3)CC2)n1,0,0.22847815,13887 -270138,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1C,0,0.29148686,10020 -270151,CCCCNC(=O)OCCNC(=O)NC,0,0.20044895,15947 -270191,CC1CCCCC1NS(=O)(=O)c1ccc(-n2cnnn2)cc1,0,0.22183424,14370 -270210,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1,0,0.27354467,10996 -270235,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(Cl)cc1,0,0.08766485,23122 -270267,CC(C)Nc1c(N)c(=O)oc2ccccc12,0,0.34266293,7682 -270310,CC1(C)CC(=O)C(C=NCCc2ccc(S(N)(=O)=O)cc2)=C(O)C1,0,0.14295906,20287 -270329,CCOC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.17289984,18074 -270352,COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N,0,0.4150714,5268 -270374,COc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1,0,0.5108413,3051 -270379,Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)c1,0,0.22749014,13953 -270398,CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N,0,0.5832749,1919 -270422,Cc1cnc(C(=O)Nc2nnc(C)s2)cn1,0,0.29255706,9960 -270426,CCc1ccccc1NC(=O)N1C2CCCC1CC(NC(C)=O)C2,0,0.1824798,17322 -270445,CC(C)CCNC(=O)C(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1,0,0.075409815,23455 -270447,COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1,1,0.75984114,457 -270503,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2,0,0.20748724,15377 -270524,CCCNC(=O)c1nc2ncc(Br)cn2n1,0,0.25786936,11974 -270555,CC(C)CCOc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.15242627,19606 -270563,O=C(O)CSc1ccc2ccccc2n1,0,0.16906784,18382 -270576,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccccc3)nc2n1,0,0.15717717,19274 -270623,CCCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.11275319,22077 -270625,COc1ccc(C(C#N)N2CCCCCC2)cc1OC,0,0.24299733,12914 -270634,CC1(O)c2ccccc2C(=O)N1Cc1ccccc1,0,0.357033,7117 -270635,CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.3470584,7500 -270655,Cc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.24810575,12588 -270660,CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.22878785,13860 -270681,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1C(C)C,0,0.19137995,16637 -270683,CC(OC(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.13002656,21141 -270695,CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1,0,0.8166042,259 -270713,Cn1c(=O)c2c(nc(SCC(=O)NCc3ccco3)n2C)n(C)c1=O,0,0.121897675,21585 -270720,CCCN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.28788126,10192 -270721,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1,0,0.32037252,8618 -270776,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.2131653,14955 -270781,CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1,0,0.1894563,16787 -270809,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.27233246,11079 -270814,COc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OC,0,0.370699,6632 -270836,Cc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3,0,0.5530479,2352 -270847,COc1cc(OC)cc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1,0,0.20031068,15956 -270848,Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.16274655,18878 -270870,CN(C)c1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.6697849,1001 -270891,CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C)on1,0,0.08166814,23300 -270894,COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.15384576,19518 -270914,COC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12,0,0.4193747,5151 -270923,CN(C(=O)c1cccnc1)c1nnc(-c2cccnc2)s1,0,0.30471128,9338 -270932,Cc1cc(CCN2CCC(=O)NC2=O)ccc1OC(C)C,0,0.2955695,9795 -270951,CC(C)C1Oc2ccccc2N(CC(=O)NCCCN2C(C)CCCC2C)C1=O,0,0.11547344,21956 -270954,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccc(F)c(Cl)c3)n2)o1,0,0.17391801,18003 -270955,CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1,0,0.20779699,15347 -270966,CCOC(=O)c1c(C)oc2ccc(O)c(CN(C)C)c12,0,0.49719086,3300 -270981,C=CCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15370972,19528 -270986,COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccc(C)cc2)CC1,0,0.1271595,21304 -271016,Nc1ccc2oc(-c3ccccn3)nc2c1,0,0.41912678,5158 -271037,Cc1ccc2nc(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)[nH]c2c1,0,0.70075715,781 -271040,Cc1ccc(-c2nnc(N(C)C(=O)c3ccccn3)s2)cn1,0,0.3684272,6727 -271048,COCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17571776,17854 -271051,CCSc1nnc(-c2ccc(OC)cc2)o1,0,0.19933493,16037 -271069,Cc1ccc(NC(=O)CS(=O)CC(=O)NCC2CCCO2)cc1,0,0.12491411,21435 -271089,COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC,0,0.33082125,8188 -271123,Fc1cccc(Cl)c1Cn1nnc2c(NCc3ccccn3)ncnc21,0,0.38268518,6222 -271147,CCCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.15798727,19213 -271155,Nc1nnnn1/N=C/C(Br)=C/c1ccccc1,1,0.47134426,3797 -271166,Cc1ccccc1NC1=NC(C)(C)N=C(N)N1,0,0.3258847,8389 -271195,CCCOC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.22721739,13981 -271205,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.1269368,21316 -271223,CCOC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)[nH]n2c1=O,0,0.23336749,13554 -271225,O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1,0,0.17179953,18153 -271286,COc1ccc(CCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1OC,0,0.17807099,17661 -271290,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,0,0.45922038,4100 -271302,Cc1ccccc1-c1ccc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1,0,0.27834007,10718 -271316,CC(=O)Nc1ccccc1C(=O)N1CC(C)OC(C)C1,0,0.19126087,16650 -271328,CCNc1nc(NC(C)C)nc(N(C#N)Cc2ccccc2)n1,0,0.33156952,8144 -271392,O=P(OCC(F)(F)C(F)F)(N1CCOCC1)N1CCOCC1,0,0.31719893,8771 -271400,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1ccccc1F,0,0.16703443,18546 -271407,COc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.1665553,18578 -271410,Cc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2C)c1,0,0.3882757,6042 -271413,Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.21689226,14689 -271418,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=C(C)N(C)C,0,0.55439097,2324 -271419,CC1CCc2c(sc3ncn4c(SCC(=O)NCc5ccco5)nnc4c23)C1,0,0.21850063,14580 -271439,Cc1ccc(S(=O)(=O)NCCOCCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18455127,17167 -271453,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1,0,0.22046095,14457 -271458,CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)CC(C)C,0,0.46417537,3969 -271467,Cc1cc(NC(=O)CCCC(=O)O)nc(C)n1,0,0.20977108,15190 -271476,COc1ccc(NC(=O)CCN2CCCCC2)cc1,0,0.19679782,16243 -271514,CCNc1nc(NCC)nc(N(C)n2cnnc2)n1,0,0.18005694,17524 -271529,CC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.10571017,22405 -271551,COc1ccc(CNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.13678801,20688 -271553,CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N,0,0.19222996,16575 -271573,COC(=O)c1c(C)cc(C)n2c1nc1ccccc12,0,0.5833289,1918 -271577,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,1,0.96768695,9 -271587,O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.2138124,14902 -271609,Cc1cc(C)cc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,0,0.39769423,5771 -271624,Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2,0,0.703743,758 -271628,CCc1ccccc1N=C1SCC(=O)N1C,0,0.23960365,13143 -271639,CNc1nnc(CSc2nc3ccccc3s2)s1,0,0.2391761,13166 -271665,CN(C)c1nc2n(c(=O)n1)CCO2,0,0.24022582,13094 -271667,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1C,0,0.2986897,9648 -271669,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1,0,0.24888998,12540 -271679,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1,0,0.1710408,18216 -271697,O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1,0,0.11867413,21768 -271743,O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1,0,0.30834347,9174 -271791,CC(C)(C)c1cc(C(=O)O)nn1-c1ccccc1,0,0.13282141,20956 -271792,COc1cc2nc(C3CC3)n(NC(=O)c3ccc(F)cc3)c(=O)c2cc1OC,0,0.34124762,7742 -271818,Cc1cc2n(n1)C(c1sccc1C)Nc1c(C)cccc1-2,0,0.58292216,1924 -271840,CCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2,0,0.26801252,11323 -271871,COCC(=O)Nc1nnc(COc2ccccc2)s1,0,0.27588883,10857 -271885,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1,0,0.12025775,21680 -271890,COC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OC)cc1,0,0.11156398,22140 -271918,CC(=O)Nc1ccc(-c2ccccc2)s1,0,0.29148132,10022 -271955,Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)n1CC(C)C,0,0.13143738,21047 -271963,CCOC(=O)NC1C=CS(=O)(=O)C1,0,0.15679018,19301 -271975,Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccccc3)c(=O)[nH]c2c1C,0,0.4698801,3826 -271980,COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C,0,0.14132965,20394 -271984,Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1,0,0.20847994,15291 -271994,COc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1,0,0.2133529,14935 -272005,COC(=O)C1CCN(C(=O)N2CCOCC2)CC1,0,0.16973278,18326 -272021,COc1ccc(CNC(=O)C(OC(C)=O)c2ccccn2)cc1,0,0.22114453,14414 -272035,CCOC(=O)C(CC)Sc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.13892615,20542 -272052,Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)sc3c2)cc1,0,0.37602085,6443 -272058,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)c(OC)c1,0,0.13353941,20906 -272059,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.2930862,9928 -272070,COc1ccc(OC)c(C(=O)CSc2nc3cccnc3n2C)c1,0,0.2743931,10946 -272079,CCN(CC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.091252856,23011 -272091,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.15076342,19715 -272116,CC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O,0,0.07640733,23433 -272123,Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1,0,0.61716884,1519 -272161,C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.39155614,5946 -272166,CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1,0,0.16337578,18824 -272167,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23977473,13136 -272182,CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O,0,0.568652,2125 -272185,C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.0748455,23469 -272187,CCCC(C)NS(=O)(=O)c1ccccc1,0,0.23419073,13495 -272188,COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1,0,0.22213663,14346 -272202,CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCCO2)s1,0,0.39832485,5744 -272207,CC(=O)Nc1ccc2nc(SCC(=O)O)sc2c1,0,0.10040395,22651 -272241,Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.06684181,23608 -272247,O=C(c1ccc(F)cc1)C1CCN(C(=O)N2CCOCC2)CC1,0,0.1308571,21086 -272248,CCCCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.4769367,3693 -272251,CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2,0,0.2841508,10388 -272260,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14040902,20450 -272264,COCCCn1c(SCC(=O)Nc2cccc(C)n2)nnc1-c1ccco1,0,0.21093936,15119 -272306,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2CC)s1,0,0.16621408,18609 -272315,Clc1ccccc1Cn1nnc2c(NCCN3CCOCC3)ncnc21,0,0.2254878,14107 -272337,O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CCCCC1,0,0.18521728,17122 -272345,Cc1nc(NCCO)c2nnn(Cc3ccccc3F)c2n1,0,0.18057454,17482 -272359,CC(C)Oc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.23249006,13610 -272361,COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1,0,0.4961623,3316 -272368,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC,0,0.3011231,9518 -272374,Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.17653951,17791 -272391,C#CCNc1c(C)c(C)nc2ncnn12,0,0.35161605,7310 -272398,Fc1ccc(Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1,0,0.15112694,19691 -272451,CC(C)C(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cccs1,0,0.23369338,13524 -272455,O=C(O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.13999934,20474 -272459,CCc1cccc2c(C#N)cn(CCOc3ccccc3OC)c12,0,0.6416278,1267 -272473,CC(C)OC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.15031481,19743 -272486,COc1ccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)cc1,0,0.4194642,5148 -272488,CN(C)c1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)cc1,0,0.05158663,23744 -272498,O=C(COC(=O)c1cccnc1)Nc1cccc(Cl)c1,0,0.07195835,23524 -272502,COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.46276572,4009 -272506,COc1ccc(CCn2nnnc2C(C(C)C)N2CCN(c3ncccn3)CC2)cc1OC,0,0.22667302,14024 -272510,CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O,0,0.30596873,9274 -272522,CCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.113655366,22040 -272528,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.08543887,23188 -272554,Cc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1,0,0.09400417,22911 -272564,CC(C)C(=O)Nc1ccc(C(=O)NC2CCSC2=O)cc1,0,0.087284364,23140 -272574,Clc1ccc2nc(SCc3nnc(-c4ccccc4)o3)[nH]c2c1,0,0.24476267,12804 -272575,O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.4201762,5126 -272599,Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1,0,0.3504586,7361 -272634,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15473363,19456 -272657,COC(=O)Cn1nnc(-c2cccc(OC)c2)n1,0,0.12012074,21695 -272663,COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.26066154,11796 -272674,CCOc1cccc(NC(=O)CSc2nncn2N)c1,0,0.14052403,20439 -272679,CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.08503757,23202 -272705,CN1CCNC(=O)C1CC(=O)O,0,0.13659416,20705 -272709,Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.12908134,21185 -272746,CCCc1[nH]nc2c1C(c1ccc(OC)cc1OC)C(C#N)=C(N)O2,0,0.38086176,6278 -272784,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1OC,0,0.20500124,15571 -272794,Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.3539656,7217 -272851,CN1CCN(C(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)CC1,0,0.22084099,14433 -272852,Cc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)no1,0,0.1876771,16929 -272864,CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1,0,0.38293344,6214 -272868,O=C(c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.2853368,10324 -272902,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.27451298,10935 -272920,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.18240014,17334 -272926,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccccc2)CC1,0,0.17652331,17793 -272939,Cn1cnc(C(=O)N2CCN(c3ccccc3)CC2)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.2848626,10348 -272941,Cn1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.31993562,8639 -272954,CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3Cl)cc12,0,0.75306684,508 -272968,COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1,0,0.3985289,5739 -272975,Clc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1,0,0.6575722,1122 -272992,Cc1csc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1,0,0.5304224,2675 -272994,Cc1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1,0,0.5156799,2945 -273010,COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OCC4CC4)c2)CS3)c1,1,0.8608816,148 -273013,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCOC1,1,0.8742253,121 -273019,O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.3000424,9567 -273078,CC(=O)N1CCN(c2ccc(NCc3ccco3)cc2)CC1,0,0.20057146,15940 -273115,Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.46904123,3845 -273116,COC(=O)N[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.2585076,11930 -273155,CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.41222224,5343 -273172,Cc1ccc(CN2Cc3cccc4c3[C@@H](CC2=O)[C@H](O)[C@H](O)C4)cc1,0,0.3287572,8268 -273174,Clc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1,0,0.5170698,2924 -273195,C=CCNS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.08574708,23179 -273205,COc1cc(C#Cc2c(C=O)[nH]c3ccccc23)cc(OC)c1,1,0.82270694,235 -273224,COc1ccc2cc(-c3cccnc3)ncc2c1,0,0.58284515,1925 -273255,O=C(O)c1ccccc1C(=O)OCCc1cc2ccccc2c(=O)o1,0,0.20428576,15630 -273261,c1ccc(-c2cc3ncccc3cn2)cc1,0,0.4427185,4531 -273281,O=c1c2ccccc2nc2sc(Nc3cccc(Cl)c3)nn12,0,0.4329184,4781 -273283,COc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1,0,0.42985988,4843 -273286,CCC(=O)NC(c1cc(Cl)c2ccccc2c1O)C(C)C,0,0.39636603,5808 -273304,Cc1c(C2(O)CCCCC2)[nH]c2cnccc12,0,0.29972154,9580 -273308,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(Br)ccc3n2C)c1,0,0.3387287,7857 -273365,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(Br)cc23)cc1,0,0.66803354,1014 -273396,COc1ccc2sc(-c3ccc(SC)cc3)c(C#CC(C)(C)O)c2c1,0,0.8134538,265 -273407,CCOC(=O)c1ccc(-c2c(-c3ccccc3OC)sc3cc4c(cc23)OCO4)cc1F,0,0.6601335,1090 -273417,COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CCCO)c2c1,1,0.76930857,424 -273429,COc1cc2cc(CCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC,0,0.5011634,3224 -273446,COCc1ccc(-c2c(-c3ccsc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.61102366,1586 -273457,CCN(CC)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.5080314,3092 -273466,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(F)cc2)c1,0,0.76328987,443 -273470,COc1cccc(-c2ncc3ccccc3c2COC(=O)N2CCOCC2)c1,0,0.5331057,2635 -273472,COc1cccc(-c2ncc3ccccc3c2CO)c1,0,0.54326075,2476 -273487,COC(=O)c1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1,0,0.8248213,225 -273508,O=C1c2ccccc2C(=O)N1CCC#Cc1ccc2cc(CCCO)oc(=O)c2c1,0,0.29745036,9703 -273513,COc1ccc(-c2cc3ccccc3c(=O)n2CCO)cc1,0,0.44158593,4559 -273530,COc1cc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc(OC)c1OC,1,0.5034708,3175 -273541,CCC[C@@H](O)c1cc2cc(OC)c(OC)cc2c(=O)o1,0,0.57572347,2016 -273545,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.6450374,1232 -273554,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)nc4)ccc3n2C)c1,0,0.66508776,1048 -273586,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1[nH]cnc1C(N)=O,0,0.51985985,2866 -273591,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.3642233,6874 -273601,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.26230523,11695 -273603,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.40600073,5514 -273658,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.23192653,13640 -273701,CC(=O)Nc1ccc(C)cc1,0,0.26028538,11813 -273705,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.15617508,19348 -273721,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.17204487,18132 -273723,CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.18886255,16831 -273724,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.30481896,9336 -273736,C[C@@]12C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.3043343,9357 -273748,Cc1ccc(CN2CC(=O)N3[C@H]4c5cc(C)ccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.21390587,14892 -273751,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccccc3)CC(=O)N12,0,0.16414964,18770 -273756,C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.19920371,16045 -273762,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(C)c1,0,0.22945608,13817 -273763,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1,0,0.2287225,13864 -273785,CCCNC(=O)C(CC)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.120882094,21638 -273796,CCCNC(=O)C(Cc1ccccc1C)NC(=O)c1ccc(C#N)cc1,0,0.1825879,17317 -273797,C#CCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.0974034,22781 -273814,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCC/C=C/Cc2ccccc21,0,0.164692,18731 -273822,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCCc2ccccc21,0,0.13727964,20654 -273825,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCCc2ccccc21,0,0.13727964,20655 -273844,CC(=O)Nc1ccc(C(=O)CCl)cc1,0,0.8952852,87 -273862,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.18950598,16780 -273870,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.15623185,19345 -273874,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.23341525,13550 -273875,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.21360229,14915 -273882,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(F)cc1,0,0.18866637,16852 -273900,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.28526783,10328 -273903,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.26785764,11335 -273910,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.21561266,14781 -273919,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.3129088,8973 -273921,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1,0,0.33629957,7950 -273925,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.31200537,9006 -273935,CCC(CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,1,0.5704252,2097 -273948,CCC(CO)Oc1cc(NC(=O)c2ccc(N)cc2)c2ncn(C(C)C)c2c1,0,0.5428593,2484 -273954,CCC(CO)Oc1cc(NC(=O)Cc2ccccc2F)c2ncn(C(C)C)c2c1,0,0.4114446,5368 -273959,CC(C)n1cnc2c(NCc3ccccc3)cc(N[C@H](C)CO)cc21,1,0.4390132,4619 -273963,CCC(CO)Oc1cc(NCc2cc(C)cc(C)c2)c2ncn(C(C)C)c2c1,0,0.5860598,1886 -273966,CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21,0,0.6663469,1029 -273969,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.11107264,22170 -274023,CCSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1,0,0.20544559,15544 -274048,COc1ccc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C2O)cc1O,0,0.5957602,1766 -274055,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0,0.43356237,4761 -274069,COC(=O)c1ccc(N2CC3CNC(=O)C2(C(=O)OC)N3C)cc1,0,0.17682637,17767 -274093,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)cc1OC,0,0.70008606,787 -274099,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)cc3)C2)cc1OC,0,0.74675024,537 -274112,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1OC,0,0.62186474,1474 -274118,O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc(Cl)cc2)C1,0,0.75528044,493 -274133,O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.62797755,1409 -274138,C/C=C/C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1,0,0.6253392,1434 -274141,COc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,0,0.64825755,1203 -274146,O=C1C=C(c2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.70061636,782 -274171,CC1(C)CC(=O)C=C(c2cccc(O)c2)C1=O,0,0.22429816,14202 -274202,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC(F)(F)F)cc1)C2,0,0.14468491,20163 -274206,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.17535663,17883 -274222,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.2265162,14037 -274224,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.24594827,12735 -274232,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.42822197,4893 -274234,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F,0,0.27977154,10642 -274240,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.3598625,7013 -274248,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(C#N)c1)C2,0,0.18739633,16947 -274255,COC(=O)CSc1ncc(C#N)c(N)n1,0,0.1845306,17168 -274258,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.36710668,6778 -274262,Cc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1,0,0.25179815,12354 -274270,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@@H](C)NC(=O)[C@@]12C,0,0.32243764,8532 -274273,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)[C@H](C)NC(=O)[C@@]12C,0,0.30301702,9432 -274274,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)[C@H](C)NC(=O)[C@@]12C,0,0.29932866,9604 -274279,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C,0,0.30993262,9105 -274280,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@H]2N2C(=O)CNC(=O)[C@@]12C,0,0.3327129,8088 -274283,COc1ccc2c(c1)OC[C@H]1[C@@H]2N2C(=O)CNC(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.5583103,2272 -274285,C[C@@]12C(=O)NCC(=O)N1[C@@H]1c3cc(Br)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.55320925,2348 -274291,Oc1ccc(Cl)c(Cl)c1Cl,0,0.4699498,3824 -274292,Oc1cc(Cl)cc(Cl)c1Cl,0,0.43448812,4731 -274294,OCC(Cl)CCl,0,0.5899599,1841 -274299,Nc1ccc(O)c([N+](=O)[O-])c1,0,0.28021717,10615 -274307,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,0,0.35252333,7271 -274316,CCN(CC)N=O,0,0.3324875,8105 -274317,c1ccc(Nc2cccc3ccccc23)cc1,0,0.5207055,2852 -274345,CC(C)(Cl)[N+](=O)[O-],0,0.2635042,11621 -274360,CC(C)c1ccccc1,0,0.31488264,8877 -274373,NC(N)=S,0,0.3897826,6007 -274385,COc1cc(F)c(C2=CC(=O)CC(C)(C)C2)cc1F,0,0.33685768,7917 -274410,O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(F)cc2)C1,0,0.61602217,1532 -274451,COc1ccc([C@H]2CC(=O)C=C(c3cc(Cl)cc(Cl)c3)C2)cc1,0,0.71538305,687 -274463,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccc(Cl)cc3)C2)cc1,0,0.88085717,109 -274465,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC(F)(F)F)c3)C2)cc1,0,0.5641661,2177 -274478,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Br)cc1,0,0.2860392,10282 -274505,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.20534688,15547 -274514,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.20792188,15340 -274519,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1,0,0.308718,9150 -274522,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1C(F)(F)F,0,0.28389308,10405 -274526,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(OC)c1,0,0.24134195,13013 -274538,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(OC)c1,0,0.26115808,11768 -274539,CC(C)(C)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.37226403,6574 -274542,CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccccc4)c2C3=O)c1,0,0.49922752,3259 -274544,O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.4040481,5567 -274555,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O,0,0.486949,3491 -274599,COc1ccc(CNC(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1,0,0.26159954,11744 -274615,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc(N)nc1=O,0,0.14102454,20406 -274636,COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]13C,0,0.21145175,15064 -274654,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@H]12,0,0.714277,690 -274685,C/C=C(\C)C(=O)O[C@@H]([C@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O,0,0.4335954,4759 -274710,C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CCC1[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@]12C,0,0.18582377,17078 -274712,CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1,0,0.25192037,12343 -274734,CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C(C[C@@H](O)C4C([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)C23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0,0.46974748,3828 -274744,CCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.080929205,23323 -274748,O=C(O)c1cccc2[nH]c(C(F)(F)F)nc12,0,0.13882467,20549 -274774,NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.1514817,19670 -274788,COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1,0,0.1983271,16121 -274824,Cc1cc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)no1,0,0.32307452,8501 -274828,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.25973195,11852 -274831,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCSCC1,0,0.15316673,19557 -274846,COC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1,0,0.09986048,22675 -274857,CCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCC)cc2C1=O,0,0.10537337,22421 -274904,COc1cc(OC)cc(OCC(O)Cn2ccnc2C)c1,0,0.14309801,20280 -274912,O=C(O)CCCn1nc(C(F)(F)F)c2c1CCCCC2,0,0.17151175,18171 -274913,Cc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1,0,0.25026336,12449 -274923,COc1ccc(OC)c(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.27610204,10845 -274929,CCCC(=O)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.1699819,18304 -274930,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.12637028,21351 -274946,CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1,0,0.24958383,12496 -274952,Cc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.55430883,2326 -274979,COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cc4c(cc3NC(C)=O)OCCO4)n2)c1,0,0.38135126,6265 -274981,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccc(Cl)cc2)cc1,0,0.18613364,17054 -274986,Cc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.32879496,8265 -274988,Cc1sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c2c1C,0,0.08772696,23118 -275000,CCOC(=O)c1ccc(Oc2nc(NC)nc(SC)n2)cc1,0,0.32596117,8386 -275031,COc1ccc(N2CCN(C(=O)CSc3nnc4ncccn34)CC2)cc1,0,0.122084506,21571 -275034,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1OC,0,0.1793946,17571 -275035,COc1ccc(OC)c(C(=O)CSc2nnnn2C)c1,0,0.18600464,17066 -275036,CC(C)CC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.11457504,21989 -275049,Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1,0,0.17352964,18029 -275053,C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F,0,0.39085326,5972 -275057,COCCSc1nnc(NC(=O)COC)s1,0,0.13873102,20565 -275061,CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.14373167,20230 -275072,CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C,0,0.14701295,19982 -275087,Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,0,0.68008745,910 -275105,Fc1ccc2cnc(-c3ccccc3F)cc2c1,0,0.6657487,1033 -275106,COc1ccc(-c2cc3cc(OC)c(OC)cc3cn2)cc1,0,0.7467973,536 -275140,COc1cc(OC)cc(-c2cc3ccc(F)cc3cn2)c1,0,0.7075067,732 -275182,C1=C(c2cc3ccccc3cn2)CCCC1,0,0.40170762,5649 -275186,Fc1ccc2cc(-c3ccccc3F)ncc2c1,0,0.6657487,1034 -275191,COc1ccc(-c2c(-c3ccc(OC)c(F)c3)c3ccccc3n2C)cc1,0,0.7793133,388 -275202,COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1,0,0.71300906,698 -275220,O=c1oc(CCO)cc2ccccc12,0,0.38014016,6310 -275235,CCOc1ccccc1-n1nnnc1SCC(=O)N1CCCC1=O,0,0.10439939,22458 -275240,O=C(COC(=O)C1CCC(=O)N1)Nc1cccc([N+](=O)[O-])c1,0,0.083506785,23252 -275243,COc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1,0,0.23572068,13387 -275252,CC(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.3723247,6571 -275254,Cc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C,0,0.1863552,17025 -275257,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.08596167,23172 -275260,Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCC(C)C2C)c1C,0,0.15988624,19087 -275261,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.36886245,6709 -275262,Cc1cc(C)cc(C(=O)NCC(=O)N2CCC(C(N)=O)CC2)c1,0,0.12601407,21366 -275269,CCN(c1cccc2ccccc12)S(=O)(=O)c1cccs1,0,0.49313226,3382 -275275,Cc1cccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.31107688,9048 -275276,COc1ccccc1S(=O)(=O)Nc1ccc2nc(C)sc2c1,0,0.4040904,5566 -275284,Cc1ccc(NC(=O)COc2ccc(N(C)C(=O)C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.17607665,17827 -275301,CCN(CC)CCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1,0,0.5281957,2714 -275316,COc1cccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)c1OC,0,0.2815802,10527 -275317,O=C1COc2ccc(C(=O)COC(=O)CCOc3ccccc3)cc2N1,0,0.1813589,17415 -275322,COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.1434401,20257 -275329,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NC1CC1,0,0.05051002,23752 -275338,COc1ccc(Cl)cc1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.4411381,4569 -275339,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccc(Cl)cc1Cl,0,0.25080124,12420 -275341,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(F)cc1,0,0.15097667,19702 -275345,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]n1,0,0.3839866,6182 -275351,COc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.17303272,18067 -275356,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1,0,0.26810557,11316 -275364,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc([N+](=O)[O-])cc1,0,0.14932333,19818 -275367,COc1cccc(/C=C/C(=O)OCC(=O)c2ccccc2)c1OC,0,0.45895466,4108 -275400,COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.09488451,22881 -275404,COC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.1971888,16200 -275409,CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2=NNC(=O)CC2)c1,0,0.10966598,22232 -275411,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.11652228,21896 -275419,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.08238327,23286 -275422,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.25861734,11921 -275426,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.15693653,19292 -275446,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.12325646,21519 -275454,CN(CC(=O)Nc1cccc(F)c1)C(=O)COc1ccc2c(c1)CCC2,0,0.11274026,22079 -275486,COc1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15859628,19165 -275494,CC(=O)NC(CC(=O)OCC(=O)c1cc(C)ccc1C)c1ccccc1,0,0.14623888,20047 -275495,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1,0,0.22552538,14106 -275498,Cc1cc(SCC(=O)NC2CC2)nc2ccccc12,0,0.26586396,11464 -275506,CSc1ncccc1C(=O)OCC(=O)NC(C)CCc1ccccc1,0,0.10319146,22515 -275517,O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])s1,1,0.74239004,554 -275518,COc1cc(C)ccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.30360883,9405 -275522,N#Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18899742,16818 -275532,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCCCC1,0,0.10180511,22581 -275535,Cn1cccc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.22899312,13839 -275538,COc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc(OC)c1OC,0,0.6181669,1509 -275542,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.3471643,7493 -275544,CSCCC(NC(=O)c1cccc(C)c1)C(=O)NCc1cccs1,0,0.09000817,23048 -275553,CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccco1,0,0.20421569,15634 -275562,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)c(=O)n(C)c1=O,0,0.19636638,16273 -275564,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.15766203,19235 -275566,Cc1cc(C)c(NC(=O)C2CC(=O)N(C3CCCC3)C2)c(C)c1,0,0.30249113,9456 -275570,Cc1ccc2cccc(OCC(=O)NCCC3=CCCCC3)c2n1,0,0.25467005,12165 -275583,CCCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.053221066,23731 -275591,COc1ccc(OC)c(-n2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)c1,0,0.2224429,14325 -275598,CCCn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O,0,0.14754535,19949 -275619,CCCCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.13253576,20970 -275621,O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1,0,0.14400934,20210 -275672,COc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1Cl,0,0.19589962,16312 -275679,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1,0,0.19436423,16423 -275689,O=C(c1cc(Br)c(Br)s1)N1CCc2ccccc2C1,0,0.42135838,5091 -275694,COc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.1281873,21247 -275712,Cc1cccc(C)c1OCC(=O)NNC(=O)CCCn1c(=O)oc2ccccc21,0,0.10167711,22587 -275714,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14926156,19822 -275717,Cc1cc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)no1,0,0.09145896,23006 -275718,Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)c1ccc[nH]1,0,0.22413181,14214 -275724,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCNC1=O,0,0.09413952,22908 -275726,O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCc2ccccc2C1,0,0.20890515,15270 -275733,Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.12871769,21217 -275750,Cc1cc(NC(=O)COc2ccc3ccccc3c2Br)no1,0,0.31849596,8699 -275769,COc1cccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.22230221,14331 -275770,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccn1,0,0.30459338,9343 -275771,COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.12418554,21476 -275785,COc1ccccc1CN(C)C(=O)CSCC(=O)Nc1ccccc1F,0,0.07160714,23536 -275789,CC1(NC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)CCS(=O)(=O)C1,0,0.24918415,12517 -275792,O=C(CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1Cl,0,0.26265374,11674 -275793,Cc1ccsc1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.105747186,22403 -275796,Cc1cccc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)c1[N+](=O)[O-],0,0.24589461,12738 -275805,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1F,0,0.17515247,17904 -275807,CC(Oc1ccc(Br)cc1)C(=O)NCCCN1CCCC1=O,0,0.08562177,23185 -275823,O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1cccc(C(=O)NC2CC2)c1,0,0.1254519,21400 -275830,NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.16786821,18475 -275831,COCCN(Cc1ccccc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.19440006,16420 -275853,CCN(c1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1)C(C)C,0,0.23742604,13284 -275860,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1,0,0.116411045,21903 -275897,Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.1524732,19603 -275903,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3=COCCO3)CC2)cc1,0,0.16993873,18307 -275939,COc1ccccc1C(=O)COC(=O)C(NC(=O)Cc1ccccc1)C(C)C,0,0.103318594,22504 -275961,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CC1,0,0.18432155,17187 -276007,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)ccc1C,0,0.22143975,14394 -276014,CCCC1(CCC)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.16094685,19013 -276017,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccs1,0,0.18874675,16842 -276025,CCOc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.18904985,16813 -276034,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)cc1,0,0.30385777,9389 -276043,N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.41095954,5386 -276062,Cc1ccc(C(=O)NCC(=O)NCc2ccccc2F)s1,0,0.15735878,19260 -276079,Cc1ccc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)cc1C,0,0.13165067,21036 -276101,COc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14665592,20006 -276117,O=C(CNC(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12,0,0.15624093,19343 -276141,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1,0,0.16343087,18816 -276158,O=S(=O)(c1ccc(Cl)nc1)N1CCCC1,0,0.22434875,14199 -276173,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC1,0,0.12573123,21382 -276174,Cc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(F)c1,0,0.1257503,21381 -276187,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.24263522,12942 -276192,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2312396,13698 -276219,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1,0,0.5782311,1986 -276222,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.112934105,22067 -276242,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CSCc2ccccc2)c1,0,0.09404044,22910 -276288,COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC,0,0.2545965,12172 -276303,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1COc2ccccc2O1,0,0.24651536,12696 -276336,CCN(C(=O)CSc1cccc[n+]1[O-])C1CCCCC1,0,0.24275295,12928 -276338,CCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1,0,0.26775903,11339 -276383,CC1CCCC(NC(=O)COC(=O)c2n[nH]c3ccccc23)C1C,0,0.12054845,21659 -276406,CCCCn1c(N)c(N(C)C(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O,0,0.33499342,8001 -276416,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(Br)cc2)c1C,0,0.5024422,3198 -276417,O=C(NN=Cc1ccccc1Cl)c1ccc(-n2cnnn2)cc1,0,0.61166775,1580 -276440,Cc1ccccc1-n1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.22059539,14447 -276451,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1,0,0.26193556,11708 -276456,CON(C)S(=O)(=O)c1cccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)c1,0,0.21878064,14560 -276471,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(F)cc3)nc2n1,0,0.1753611,17882 -276482,Cc1ccc(OCCC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.16745517,18509 -276488,CCCc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,0,0.060333572,23680 -276508,Cn1cccc1C(=O)OCc1nc2ccccc2c(=O)[nH]1,0,0.29857582,9658 -276516,Cc1cccc(N2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)c1C,0,0.18681352,16993 -276517,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.24267644,12935 -276535,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.2713911,11136 -276550,O=C(NN=Cc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.21250841,14997 -276553,CCN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCCCC1,0,0.17172696,18156 -276557,CC1CC(=NNC(=O)C2COc3ccccc3O2)CC(C)(C)C1,0,0.16163465,18962 -276558,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCC1CCCO1,0,0.07387872,23489 -276580,COC(=O)c1cc(CNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)ccc1OC,0,0.1903713,16716 -276583,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2,0,0.12099164,21632 -276596,COc1cccc(C(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N(C)C)c1,0,0.17812851,17657 -276609,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.40855524,5450 -276632,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)o1,0,0.10028631,22661 -276647,Nn1c(SCC(=O)NC2CCCc3ccccc32)nnc1C1CC1,0,0.09609592,22836 -276652,COCC(C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C,0,0.18525966,17118 -276655,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncc(Cl)cc1Cl,0,0.2981313,9678 -276656,O=C(O)C1CCN(C(=O)CSc2nnc3ccccn23)CC1,0,0.068921596,23581 -276666,Cc1cc(Br)ccc1NC(=O)CSCc1c(C)noc1C,0,0.13211696,21005 -276684,O=C(COC(=O)COc1ccccc1)Nc1cccnc1Cl,0,0.12708566,21309 -276687,Cc1cc(C(=O)NNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C)o1,0,0.35412517,7215 -276700,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCC1,0,0.16382213,18794 -276706,CC(=O)c1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.10029384,22660 -276719,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NCc1ccco1,0,0.16751823,18501 -276762,Cc1c(NC(=O)C(C)Oc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C,1,0.07767648,23398 -276775,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccc(Br)s1,0,0.23605083,13364 -276820,CCOc1ncccc1C(=O)OCC(=O)NCc1ccc(C(=O)OC)cc1,0,0.22489648,14158 -276821,CC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.08220535,23289 -276827,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1,0,0.14383498,20223 -276847,O=C(COC(=O)c1cccnc1Cl)NCc1ccc(F)cc1,0,0.16518989,18690 -276849,CSc1ncccc1C(=O)OCCCC(=O)c1ccc(F)cc1,0,0.13793999,20615 -276852,Cc1ccccc1OCCC(=O)NNC(=O)c1ccccc1F,0,0.1318097,21028 -276860,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.115612626,21949 -276883,O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.13582504,20752 -276896,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1OC(F)F,0,0.08774644,23117 -276897,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccn2C)c(=O)n(C)c1=O,0,0.17351303,18032 -276899,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)c1cccs1,0,0.23150472,13681 -276902,CN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21091759,15123 -276919,O=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccc(F)cc1,0,0.118370704,21788 -276925,CCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.16520035,18686 -276927,Cc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1C,0,0.101280995,22612 -276931,CCN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.08827891,23098 -276935,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C,0,0.47245273,3778 -276947,CC1CCCCN1C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.105661795,22407 -276962,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1cccc(F)c1,0,0.14882453,19857 -276965,COc1cccc(OC)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.08152481,23304 -276983,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.17486744,17926 -276992,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCCC1,0,0.11728083,21852 -277008,CN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1,0,0.3753241,6475 -277037,CSc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.10281335,22531 -277039,CCOC(=O)C1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,0,0.118657365,21771 -277040,COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1,0,0.14711668,19974 -277044,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCc1ccco1,0,0.16062194,19036 -277046,Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1,0,0.24042243,13079 -277055,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCC1,0,0.11220482,22101 -277062,O=C(CNC(=O)c1ccccc1F)OC1CCOC1=O,0,0.10646249,22376 -277115,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.60800093,1610 -277127,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.21426854,14868 -277135,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.062436838,23658 -277136,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.60800093,1611 -277149,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)NCCO)C(C)(C)C,0,0.036614753,23786 -277151,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.20970222,15197 -277161,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.2700198,11215 -277165,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.114046186,22016 -277168,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.026520945,23796 -277171,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.039568722,23781 -277209,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.17552808,17867 -277217,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.027966019,23795 -277229,O=C(C[C@H]1C/C=C\CCC(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.09929501,22700 -277253,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.15399614,19504 -277260,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1,0,0.11670311,21884 -277262,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.16398817,18780 -277296,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.17705914,17749 -277305,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO,0,0.17200385,18136 -277311,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.06562413,23624 -277312,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.12098194,21634 -277319,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,1,0.10455922,22446 -277328,O=C1N[C@@H](c2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.0989594,22715 -277333,O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.13229103,20991 -277334,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.10195984,22574 -277337,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.09130346,23010 -277349,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O,0,0.059503842,23690 -277352,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.068710744,23586 -277359,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.10829757,22298 -277363,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N2CCC[C@H]2COC1=O,0,0.059503842,23691 -277369,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.1126617,22084 -277377,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.11385692,22025 -277384,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.11961086,21722 -277389,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.19884032,16081 -277399,C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.093604304,22925 -277404,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.10829757,22299 -277407,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.08145393,23307 -277409,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.08394055,23240 -277421,C[C@H]1COC(=O)CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.12722927,21297 -277425,C[C@@H]1COC(=O)CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.12722927,21298 -277434,CC(C)(C)[C@H]1COC(=O)CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.1528957,19569 -277448,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.14566986,20088 -277453,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.13057537,21101 -277460,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.13057537,21102 -277462,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.18903407,16814 -277471,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.10971707,22230 -277473,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.18903407,16815 -277486,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)C(C)(C)C,0,0.11447276,21994 -277492,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.068710744,23587 -277513,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.07153137,23538 -277516,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.08145393,23308 -277517,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.1320618,21012 -277518,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.17705914,17750 -277522,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.1053638,22422 -277527,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.1320618,21013 -277540,CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.305942,9278 -277553,C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.21308757,14958 -277566,C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.27559832,10864 -277584,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.06547272,23629 -277595,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.093604304,22926 -277604,CC(C)(O)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,0,0.8189024,248 -277641,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.2748951,10916 -277646,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.13485886,20824 -277660,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.386676,6101 -277669,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.27653718,10822 -277721,Oc1ccccc1-c1ccn[nH]1,0,0.31688493,8791 -277722,O=c1cc(CO)oc2ccccc12,0,0.32707682,8341 -277735,COC(=O)c1cc2ccc(OC)cc2c2cc(OC)c(OC)cc12,0,0.7348201,585 -277755,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.5271687,2733 -277764,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.061927777,23662 -277769,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.077989176,23391 -277778,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.034759294,23790 -277780,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.059413634,23692 -277781,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.05898676,23694 -277787,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.079122655,23372 -277794,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.05175713,23742 -277800,COc1cc(OC)cc(-c2cc(=O)c3cc(C#CC4(O)CCCCC4)ccc3o2)c1,0,0.57938987,1968 -277816,CN(C)c1ccc(-c2cc(=O)c3cc(C#CC4(O)CCCCC4)ccc3o2)cc1,1,0.68346804,890 -277825,COc1ccc2sc(-c3ccccc3OC)c(C#Cc3cncn3C)c2c1,0,0.88952553,94 -277844,CS(=O)(=O)c1ccc(-c2sc3ccccc3c2C#CCCO)cc1,0,0.5929674,1794 -277846,COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2cc(OC)ccc12,0,0.6028979,1669 -277860,COc1ccc2c(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1,1,0.25099918,12409 -277863,COc1ccccc1-c1oc2ccccc2c1-c1ccccc1OC,0,0.84874785,173 -277875,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1,0,0.8202938,244 -277886,COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1,0,0.7319743,598 -277888,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.11458189,21988 -277902,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.17920448,17583 -277906,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)S(C)(=O)=O,0,0.4434393,4507 -277908,COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1,0,0.29837105,9665 -277910,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.2030191,15725 -277911,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.25185704,12351 -277942,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.35598347,7148 -277959,CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.17532417,17884 -277975,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.17627431,17813 -277982,CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.25514188,12133 -278005,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.27685022,10800 -278007,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O,0,0.16990182,18310 -278013,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.19863717,16096 -278016,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.16550918,18661 -278018,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.07209393,23521 -278021,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.2673725,11361 -278023,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.18651281,17014 -278032,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.3058708,9286 -278042,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2,0,0.08564619,23183 -278095,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.29283768,9940 -278097,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.07166595,23534 -278101,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.1511852,19689 -278103,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.11843758,21785 -278104,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.34195963,7715 -278107,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.082998306,23271 -278147,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.15658943,19320 -278150,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(cccc2N(C)C)C1=O,0,0.31127742,9035 -278179,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.11859004,21777 -278188,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.24360041,12880 -278211,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.23740551,13286 -278217,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14482372,20150 -278224,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.14596692,20066 -278243,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.23650323,13347 -278283,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.25455034,12177 -278298,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.14688978,19989 -278314,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.23599207,13370 -278319,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1451608,20116 -278336,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12940414,21169 -278373,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12041571,21669 -278432,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15371339,19527 -278437,OCC1=C[C@@H](O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,0,0.37808195,6365 -278482,CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.22448093,14188 -278485,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.16990182,18311 -278504,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.09701613,22800 -278514,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.08322692,23265 -278516,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2,0,0.18183017,17389 -278519,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.22242157,14326 -278528,N#Cc1c(F)cccc1N1CCOCC1,0,0.17553881,17865 -278536,Fc1ccccc1Cn1nnc2c(NCCc3ccccn3)ncnc21,0,0.25332344,12248 -278541,O=C(O)CC1CCS(=O)(=O)C1,0,0.22438934,14197 -278545,CCOC(=O)Cn1cc(C(=O)OC)c2ccccc21,0,0.16239865,18908 -278549,CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.06682785,23610 -278555,O=C(O)CSc1ccccn1,0,0.109037705,22266 -278567,COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.40514624,5535 -278575,O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(CCO)CC1)c1ccccc1,0,0.38037226,6301 -278584,Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21,0,0.45452598,4217 -278590,CCCCC(=O)Nc1ccc(Cl)cn1,0,0.36379734,6893 -278596,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1,0,0.10414428,22472 -278602,COc1ccc2[nH]c3nc(SC(C)C)nnc3c2c1,0,0.35644946,7134 -278604,COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC,0,0.25866437,11918 -278611,N#CC1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)Nc1ccc(Cl)cc12,0,0.5264179,2749 -278624,COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1,0,0.37525824,6478 -278630,O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1,0,0.22501025,14148 -278644,CCOC(=O)Cc1[nH]nc2c1C(c1cccc(OC)c1OC)C(C#N)=C(N)O2,0,0.42522627,4969 -278663,CC(C)n1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.055286277,23714 -278700,O=C(CN1CCN(c2ccccc2)CC1)Nc1nnc(-c2ccccc2)s1,0,0.1787061,17618 -278711,C/C=C/Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C,0,0.26095983,11782 -278726,COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1OC,0,0.45534688,4193 -278737,CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.22683875,14012 -278739,COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1,0,0.27856588,10711 -278742,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,0,0.38397598,6184 -278754,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.46568844,3934 -278810,Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1,0,0.25547487,12119 -278827,Cc1ccc(N(CC(N)=O)C2SC(=O)N(C)C2=O)cc1,0,0.17136802,18187 -278838,Cc1ccc(S(=O)(=O)NCC(=O)N(CCc2ccccc2)CC(=O)NCc2ccco2)cc1,0,0.26605675,11450 -278854,COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1,0,0.48339903,3560 -278862,CCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.22135009,14400 -278892,Cc1ccc(CNC(=O)C(C)OC(=O)c2ccco2)cc1,0,0.10441036,22457 -278901,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1,0,0.24023598,13092 -278932,Cc1nc(C)c(-c2ccccc2)c(=O)[nH]1,0,0.397186,5784 -278953,CC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1,0,0.46132752,4045 -278956,Cc1c(C(=O)O)sc2ncn(C)c(=O)c12,0,0.17546561,17870 -278957,COc1cc(Cl)cc(NC(=O)CCN2CCN(C)CC2)c1,0,0.21395712,14889 -278991,CSc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1,0,0.692186,833 -279031,COc1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1OCc1c(C)noc1C,0,0.2503867,12441 -279043,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cnccn1,0,0.21006298,15177 -279051,CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(=O)[nH]c1=O,0,0.13019738,21129 -279057,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.39555442,5832 -279065,CC1(NC(=O)Nc2cccc(Br)c2)CCS(=O)(=O)C1,0,0.22055078,14449 -279081,CCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(C#N)cc3)ccc21,0,0.5838778,1906 -279082,CCN(C(=O)COC(=O)c1ccccc1O)c1cccc2ccccc12,0,0.29336962,9907 -279093,CCC1CCCCN1C(=O)CSc1nnc(N)s1,0,0.107271254,22346 -279132,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C)c1,0,0.09850501,22735 -279141,CCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1,0,0.31239712,8994 -279145,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccccc1Cl,0,0.20483872,15587 -279152,O=C(NNC(=O)c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.25477892,12160 -279157,O=C(CSc1nnc(Nc2ccccc2F)s1)NCC1CCCO1,0,0.14976375,19786 -279177,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.19490282,16388 -279181,COc1ccccc1C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13558708,20775 -279194,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCOCC1,0,0.13300624,20945 -279203,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.10035662,22655 -279213,O=C(COC(=O)CNC(=O)c1ccccc1Cl)NC1CCCC1,0,0.1132601,22056 -279242,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.24782805,12611 -279244,O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br,0,0.09422518,22904 -279252,CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.08156088,23302 -279264,O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10257331,22542 -279269,Cc1ccc(CNC(=O)COC(=O)c2cccnc2Cl)cc1,0,0.1824128,17331 -279273,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CC(C)CC(C)C3)c2)cc1,0,0.067600526,23602 -279339,O=C(COC(=O)COc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.15507436,19436 -279362,CN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.289128,10132 -279380,CC1CCN(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.2025905,15769 -279392,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.12044656,21666 -279395,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1O,0,0.17803955,17666 -279403,COc1ccc(NS(=O)(=O)c2cc(C(=O)NNC(=O)c3ccncc3)ccc2OC)c(OC)c1,0,0.31528342,8863 -279413,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCC1,0,0.21819676,14600 -279429,N#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.39905918,5718 -279436,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.082877405,23276 -279439,O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)NCc1ccc2c(c1)OCO2,0,0.15983774,19092 -279443,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(SC(F)F)cc1,0,0.15735058,19261 -279449,O=C(CCN1C(=O)C2CC=CCC2C1=O)OCC(=O)c1ccc(F)cc1,0,0.07987669,23347 -279453,O=C(COC(=O)c1cccnc1Cl)NC1CCCCCC1,0,0.14717035,19968 -279455,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/Nc2cccnc2)c2ccccc2)c1,0,0.37182063,6600 -279459,COc1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.087684035,23121 -279463,CCN(C(=O)CSc1nnc(C)c(=O)[nH]1)c1cccc2ccccc12,0,0.08978714,23052 -279475,O=C(NN=Cc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.3821989,6235 -279499,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.12642002,21347 -279501,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccco1,0,0.11125248,22159 -279507,COc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1,0,0.11293481,22066 -279510,O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1OC(F)F,0,0.07054301,23556 -279519,N#C/C(=C\c1ccccc1)C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.60964537,1599 -279521,Nc1cc(Cl)ccc1C(=O)OCC(=O)NCC1CCCO1,0,0.12680946,21327 -279529,CCN(C(=O)COC(=O)c1cnccn1)c1cccc2ccccc12,0,0.2532949,12249 -279530,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NS(=O)(=O)c1ccccc1,0,0.27784434,10745 -279531,O=C(/C=C/c1cccc(F)c1)OCC(=O)N1CCCC1,1,0.14734088,19955 -279533,O=C(NC(=S)Nc1ccc(Br)cc1F)C1CCCCC1,0,0.3805103,6297 -279549,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CCCCC1,0,0.13240108,20985 -279573,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)cc1,0,0.46854645,3858 -279590,Cc1cc(C)nc(NNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.44607204,4441 -279597,N#Cc1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.13241039,20983 -279607,CCc1nnc(NC(=O)c2oc3ccccc3c2COC(C)C)s1,0,0.4386932,4626 -279612,COc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1O,0,0.46470246,3955 -279619,O=C(/C=C/c1ccccc1Cl)OCC(=O)N1CCCC1,0,0.27622783,10833 -279631,Cc1ccc(NC(=O)NC(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1,0,0.089403875,23062 -279632,CSc1nc2ccc(NC(=O)c3cccs3)cc2s1,0,0.43373144,4752 -279644,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.19431572,16426 -279645,Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.22825299,13905 -279672,O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(Cl)cc1,0,0.27766913,10754 -279715,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.1352995,20799 -279723,COc1ccc(OC)c(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.40092412,5670 -279726,CCOc1ccc(S(=O)(=O)N=C(c2ccccc2)N2CCOCC2)cc1,0,0.20766531,15359 -279743,COc1cccc(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.14412776,20199 -279745,CSc1ncccc1C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.10782225,22321 -279779,O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.12084484,21641 -279783,CC(NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1,0,0.1068584,22359 -279788,CC(NC(=S)NC(=O)c1cccs1)c1ccccc1,0,0.38894796,6027 -279811,Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1,0,0.1516203,19664 -279822,COc1cccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.21521161,14805 -279823,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(F)cc1,0,0.07696773,23417 -279825,COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.1364924,20712 -279826,COc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1,0,0.17888087,17598 -279827,CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)NCC1CCCO1,0,0.26390988,11592 -279837,O=C(COc1ccc(Br)cc1F)Nc1nnc(C2CC2)s1,0,0.27093717,11160 -279839,O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.13229652,20990 -279841,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2n[nH]c(N)n2)c1,0,0.18728994,16956 -279842,CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)C1CCCCC1,0,0.20707467,15415 -279855,Cc1nnc(SCC(=O)NC2CCCC(C)C2C)n1N,0,0.13098738,21077 -279858,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)N4CCCCC4)C3=O)ccc2c1,0,0.12608409,21364 -279889,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.29071975,10060 -279944,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.151357,19679 -279949,CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.1369695,20675 -279953,COc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1Cl,0,0.3785849,6348 -279956,Cc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1,0,0.17078021,18233 -279959,CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.15476485,19452 -279974,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-],0,0.1557148,19385 -279975,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.16888557,18393 -279986,COc1ccc(CCNC(=O)C2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.17715918,17738 -279987,Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.10132348,22607 -279992,CCc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(CCC(C)C)C1=O,0,0.23015721,13775 -280004,Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc(C)c1C,0,0.18604141,17060 -280005,C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F,0,0.11912718,21746 -280030,COc1ccccc1N1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.29321122,9920 -280048,O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21453823,14845 -280055,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1,0,0.12355836,21503 -280059,Cc1c(NC(=O)COC(=O)c2cccn2C)c(=O)n(-c2ccccc2)n1C,0,0.09974419,22678 -280077,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1,0,0.3056518,9299 -280082,CCN(c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1)C(C)C,0,0.2794066,10661 -280083,Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1,0,0.3282073,8290 -280088,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(N(C)C)c3)c2)c1,0,0.3447651,7603 -280092,CCN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,0,0.2526073,12296 -280109,CC(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.28652424,10252 -280158,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1,0,0.14348069,20254 -280159,O=C(CNC(=O)c1ccco1)NNC(=O)c1cccc(Cl)c1,0,0.15688825,19295 -280164,COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1S(N)(=O)=O,0,0.13646393,20713 -280182,COc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.10365713,22492 -280187,Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1,0,0.111677416,22134 -280193,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-],0,0.14742911,19953 -280213,CC(C)(C)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.16019355,19063 -280214,O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F,0,0.11636782,21908 -280218,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nccs1,0,0.21245106,15004 -280229,CC(=O)c1cccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1,0,0.14894883,19851 -280234,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2C(C)=O)nc1,0,0.36741972,6767 -280239,O=C(OCc1cc(Cl)cc2c1OCOC2)c1cccnc1Cl,0,0.3907555,5976 -280246,Cc1cc(NC(=O)COc2ccccc2C(N)=O)no1,0,0.12986557,21148 -280253,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc(F)c(F)c1,0,0.18229774,17349 -280275,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCC(=O)N1CCOCC1,0,0.1136983,22036 -280277,O=C(CSc1ccccc1F)NC(=O)c1ccc(Cl)cc1,0,0.2580712,11960 -280308,Cc1cc(C)n(CCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1,0,0.16596092,18627 -280321,Cc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)s1,0,0.08633818,23165 -280323,Cc1cccc(NC(=O)COC(=O)CN2CCCCCC2=O)c1C,0,0.08400268,23236 -280349,CC(OC(=O)C1=COCCO1)C(=O)c1ccc(Br)cc1,0,0.13913855,20529 -280352,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCNC1=O,0,0.07572045,23441 -280355,CC(Nc1cccc(C(=O)NC2CC2)c1)c1nnc(-c2ccccc2)o1,0,0.21647723,14727 -280367,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nccc(=O)[nH]2)c1,0,0.1713714,18186 -280387,O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccc(-n2cncn2)cc1,0,0.7155109,685 -280389,CC(=O)c1cccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1,0,0.15249144,19600 -280393,O=S(=O)(c1ccc(F)cc1)N1CCN(CCOc2ccccc2)CC1,0,0.21985297,14498 -280400,COc1cc(NC(=O)CCc2c(C)noc2C)c(Cl)cc1C(=O)O,0,0.13453814,20852 -280423,CC1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(C)C1=O,0,0.11018712,22205 -280428,CC1CC1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.12100988,21630 -280431,CCOc1ccccc1/C=C/C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14716528,19970 -280440,Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20319295,15714 -280447,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.077654324,23400 -280458,COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.10501169,22428 -280464,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1,0,0.2234311,14261 -280477,O=C(/C=C/c1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.34223905,7700 -280478,COc1ccc(C(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,0,0.32631597,8364 -280483,CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.28013676,10619 -280497,NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1,0,0.3484928,7433 -280498,CC(C)CN(C(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1861748,17049 -280508,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.14151306,20386 -280523,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.13308328,20939 -280532,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Br)s1,0,0.08103377,23317 -280537,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.16167459,18959 -280540,CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccccc1Cl)C2=O,0,0.17056777,18252 -280542,CC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.31719488,8772 -280568,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccccc1F,0,0.22088337,14430 -280572,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.19282897,16533 -280592,COc1ccc(CNC(=O)CCC(=O)c2ccc(F)cc2)cc1OC,0,0.17615107,17821 -280593,CC(NC(=O)c1ccc([N+](=O)[O-])o1)C1CC2CCC1C2,1,0.7949616,329 -280612,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1ccccc1F,0,0.16300526,18858 -280638,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCO2,0,0.13209523,21009 -280663,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CC1,0,0.1099928,22217 -280673,CCc1noc(C)c1C(=O)OCC(=O)c1ccc(NC(C)=O)cc1F,0,0.2772328,10778 -280681,CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(-c3ccncc3)n2C2CC2)cc1,0,0.22467992,14178 -280682,COc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1Cl,0,0.25988197,11842 -280690,COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCOCC1,0,0.3642215,6875 -280712,COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCC1,0,0.36842144,6728 -280715,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2475534,12626 -280720,O=C(Cc1ccccc1F)NNC(=O)c1cccs1,0,0.17737323,17722 -280722,Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(S(C)(=O)=O)cc2)n1,0,0.22196895,14355 -280729,O=C(COC(=O)COc1ccccc1)NC1CCS(=O)(=O)C1,0,0.11703133,21865 -280731,O=C(COC(=O)Cc1ccccc1F)NCc1ccc(Cl)cc1,0,0.14221908,20342 -280753,CC(=O)c1cc2c(cc1NC(=O)Cc1c(C)noc1C)OCO2,0,0.27680263,10802 -280763,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1,0,0.10805143,22311 -280770,Cc1csc(=O)n1CC(=O)Nc1ccc(S(C)(=O)=O)cc1,0,0.14145273,20388 -280774,Cc1cc(C(=O)NNC(=O)c2ccc(F)cc2)c(C)s1,0,0.2671717,11374 -280792,O=C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)=NN1,0,0.18043098,17489 -280797,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1,0,0.15217699,19617 -280808,Cc1noc(C)c1COc1ccc(C(=O)NCc2cccs2)cc1,0,0.28570285,10298 -280812,Cc1nnc(SCC(=O)NC2CCCCC2)n1N,0,0.13439664,20858 -280817,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccccc1,0,0.11215274,22104 -280820,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1,0,0.3324318,8106 -280828,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)c1ccc(Br)o1,0,0.16969872,18330 -280830,COc1cccc(C(=O)NCC(=O)OC(C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.10410761,22474 -280838,NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5252827,2769 -280843,COc1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(OC)c1,0,0.20369329,15676 -280854,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16559711,18657 -280871,O=C(CSc1ncccn1)Nc1ccc2c(c1)OCO2,0,0.1299707,21144 -280881,CC(NC(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1,0,0.115252346,21963 -280893,Cc1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1C,0,0.13858455,20575 -280904,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.08346564,23253 -280919,COc1ccc(CN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC,0,0.22187622,14365 -280921,Cc1cc(C)n2nc(SCC(=O)N3CCCC3)nc2n1,0,0.08464231,23216 -280924,Cc1ccc(NC(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCOCC1,0,0.21100412,15111 -280963,N#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1,0,0.22789678,13926 -280970,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2C)cc1[N+](=O)[O-],0,0.1270754,21310 -280994,COC(=O)Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.050600797,23751 -281007,CN(C)c1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.121829085,21589 -281042,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(C)s2)c1C,0,0.32994506,8220 -281048,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NCc1cccs1,0,0.13034856,21119 -281056,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CC(=O)Nc2ccccc21,0,0.25680417,12029 -281058,CCOC(=O)C1CCN(C(=O)c2ccc(C)o2)CC1,0,0.20240982,15778 -281071,CNc1snc(C)c1C(=O)OCC(=O)NCc1ccccc1OC,0,0.25801438,11964 -281084,CCCCOc1ccc(C(=O)NCC(=O)NNC(=O)c2ccco2)cc1,0,0.1436598,20236 -281087,CC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCNC1=O,0,0.20188738,15815 -281106,O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(F)c(Cl)c1,0,0.15152802,19667 -281116,COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1-n1cnnn1,0,0.38726762,6076 -281133,CCc1nc2ccccc2n1CC(=O)NC1CCS(=O)(=O)C1,0,0.18308368,17280 -281139,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.22073425,14438 -281163,COc1ccccc1S(=O)(=O)N1CCNC(=O)C1,0,0.17048262,18259 -281178,Cn1nnnc1SCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.26724207,11367 -281193,CCOc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.21903627,14550 -281201,CC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.15106693,19695 -281212,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC2CCCCC2)c1,0,0.19053283,16702 -281224,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3ccc(C#N)cc3)cc2)cc1,0,0.43467957,4726 -281229,COc1cc(C(=O)COC(=O)C2CCCCC2)cc(OC)c1OC,0,0.23492947,13449 -281242,COc1ccccc1C(=O)COC(=O)Cc1ccccc1F,0,0.120185725,21691 -281245,Cc1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1O,0,0.24428889,12837 -281247,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.19875859,16086 -281249,Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15776345,19228 -281255,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)nc1,1,0.18231924,17344 -281257,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12,0,0.37588105,6447 -281277,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.27372214,10985 -281308,O=C1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2N1,0,0.15535623,19411 -281324,CCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OCC,0,0.1823126,17346 -281328,CSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(Cl)cc1,0,0.074514166,23476 -281341,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.47243708,3779 -281351,CCOc1ccccc1OCCCC(=O)NNC(=O)c1ccc(F)cc1,0,0.22824872,13907 -281409,Cc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1C,0,0.10904336,22265 -281420,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1,0,0.23156488,13676 -281424,COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1,0,0.40966362,5418 -281425,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-],0,0.12416147,21477 -281427,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O,0,0.16043058,19049 -281430,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.10642062,22379 -281434,COc1cc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1OC,0,0.17924963,17582 -281439,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.11866973,21769 -281443,CC(NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccc(Cl)c(Cl)c1,0,0.20114782,15882 -281448,Cc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)no1,0,0.57479686,2037 -281466,COc1ccc(C2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.17003866,18301 -281489,CCn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.12215516,21569 -281515,Cc1cc(Cl)cc(C)c1OCC(=O)NC1CCCCCC1,0,0.13306582,20942 -281522,COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.5092208,3078 -281543,Cc1cccc(C)c1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.2672337,11368 -281546,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.20633122,15472 -281547,COCc1c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)oc2ccccc12,0,0.31104723,9050 -281567,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cl)cc1Cl,0,0.117359616,21845 -281582,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.15544485,19403 -281589,Cc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)C)CCCC2)cc1C,0,0.106933355,22356 -281597,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.3124082,8993 -281598,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1,0,0.095910005,22849 -281600,Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.23807032,13237 -281606,CC(Sc1nnc(Cc2ccccc2)o1)C(=O)NC1(C#N)CCCCC1,0,0.11802316,21808 -281614,CCCCNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.23698154,13317 -281619,COc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1OC,0,0.19829847,16126 -281634,CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15840872,19183 -281644,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1,0,0.052917786,23733 -281645,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.12432085,21466 -281664,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NC1CCCCC1,0,0.17937575,17573 -281692,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccccc1Cl,0,0.13217506,20998 -281694,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.094881274,22882 -281702,Cc1cccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)c1C,1,0.72517264,632 -281706,CCOC(=O)Nc1ccc2c(COC(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)C(C)O)cc(=O)oc2c1,0,0.355588,7162 -281725,Cc1nnc(SCC(=O)NNC(=O)c2ccccc2)n1Cc1ccccc1,0,0.19606614,16302 -281752,COc1cc(C(=O)NNC(=O)/C=C/c2ccccc2)cc(OC)c1OC,0,0.57905257,1976 -281794,O=S(=O)(/N=C(/c1ccccc1)N1CCOCC1)c1ccc(F)cc1F,0,0.15702973,19285 -281805,O=C(CSc1ncccn1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15818392,19199 -281806,COc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.34132683,7737 -281816,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CC2OC(=O)c3ccccc32)c1,0,0.3365755,7935 -281821,CCn1c(=S)[nH]c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.22310664,14289 -281830,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC(C)C2C)c1,0,0.048253193,23761 -281835,Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCOCC1,0,0.116039194,21926 -281836,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.09899395,22713 -281850,COc1ccccc1CNC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.15193006,19642 -281871,COc1ccccc1C(=O)COC(=O)c1cccs1,0,0.15168086,19659 -281873,CCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.19264644,16547 -281874,O=C(Cc1ccsc1)OCC(=O)c1ccccc1,0,0.15146308,19672 -281880,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1,0,0.05396564,23725 -281883,N#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.17362475,18024 -281901,COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.25142878,12384 -281913,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)C2CCCCC2)C(C)C)cc1,0,0.10579366,22400 -281919,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11219907,22102 -281923,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1,0,0.31880197,8686 -281925,Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)n(C)c1=O,0,0.06279659,23656 -281931,Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(C)c1=O,0,0.0548923,23720 -281933,COc1cc(C(=O)COC(=O)c2ccco2)cc(OC)c1OC,0,0.20372999,15672 -281944,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.15447222,19467 -281951,COc1cc(/C=C/C(=O)OCC(=O)c2ccccc2)cc(OC)c1OC,0,0.42723286,4920 -281954,COCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(C)cc1,0,0.56103337,2238 -281960,COc1ccc(/C=C/C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1,0,0.17764044,17696 -281962,COc1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.10727626,22345 -281974,NC(=O)c1ccsc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11034903,22195 -281989,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)N1CCCC1,0,0.10142145,22603 -281996,COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.16828679,18438 -282009,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(C(=O)OCC)cc1,0,0.46632382,3910 -282024,CCC1CCCCN1C(=S)NC(=O)c1ccco1,0,0.40282065,5605 -282036,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)ccc1OC(F)F,0,0.28048557,10600 -282044,Cc1cccc(OC(C)C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.16861625,18413 -282052,Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)s1,0,0.22664267,14026 -282064,CN(Cc1ccccc1)C(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2,0,0.12538423,21406 -282082,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10337743,22501 -282104,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccccc1,0,0.26429012,11566 -282109,O=C(NCCCl)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.53762096,2552 -282111,COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1,0,0.33588552,7964 -282140,Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.33851245,7861 -282144,N#CCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1,0,0.101663515,22588 -282160,O=C(O)CCSc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.13957357,20504 -282163,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NNc1cccc(C(=O)O)c1,0,0.08203202,23293 -282177,CN1CCC(N(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1,0,0.19356236,16471 -282179,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.2704431,11189 -282192,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1,1,0.24015169,13101 -282197,CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.12895572,21201 -282204,N#CC1(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)CCCCC1,0,0.1674122,18514 -282220,O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ncccn1,0,0.08470436,23214 -282221,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)cc2)C(C)C)c1,0,0.28794822,10190 -282231,N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.11062555,22185 -282232,CCCc1nc2ccccc2c(C(=O)OCC(=O)NC2CC2)c1CC,0,0.18233752,17343 -282260,CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.2460411,12730 -282262,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC1CCCCCC1,0,0.17935982,17578 -282300,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.29135785,10030 -282354,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2c(C)noc2C)n1,0,0.4509185,4313 -282356,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)cc2Cl)C1=O,0,0.2463242,12710 -282366,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccc(Cl)c1,0,0.09840796,22742 -282370,Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccc(Br)cc2)cc1,0,0.19601317,16304 -282381,CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.06387666,23647 -282384,CN(C)c1cccc(C(=O)NNC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.11500637,21969 -282405,O=C(COC(=O)C1COc2ccccc2O1)NC1CCCCC1,0,0.12627824,21355 -282423,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.16625232,18606 -282455,COc1ccccc1CCC(=O)NNC(=O)c1cccs1,0,0.19527417,16365 -282471,CN(Cc1ccco1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13340524,20914 -282477,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccnc1OCC,0,0.35359144,7227 -282484,Cc1cc(C)n2nc(SC(C)C(=O)N(C)C3CCCCC3)nc2n1,0,0.18166648,17397 -282501,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.29658782,9751 -282509,Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.26949275,11237 -282534,CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.11896313,21760 -282536,COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3C(=O)O)o2)cc1,0,0.24025634,13090 -282551,COc1ccccc1C(=O)NC(=O)COC(=O)c1nccnc1N,0,0.14472212,20160 -282563,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.16207507,18931 -282579,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1,0,0.22932537,13823 -282589,CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.20165206,15836 -282595,O=C(CNS(=O)(=O)c1c(F)cccc1F)NC1CCCc2ccccc21,0,0.14058626,20437 -282622,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3n2)cc1,0,0.37964058,6322 -282626,CCc1ccc(C(=O)NNC(=O)[C@H](C)NC(=O)c2ccco2)cc1,0,0.14177622,20366 -282628,COc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,0,0.11334718,22054 -282633,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1,0,0.21860644,14570 -282640,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)COc1ccccc1F,0,0.1314779,21046 -282644,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(C)o1,0,0.16980788,18320 -282647,CSCCC(NC(=O)c1ccco1)C(=O)NC1CCC(C)CC1,0,0.057591673,23700 -282648,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C,0,0.17649852,17795 -282682,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccco1,0,0.14668876,20005 -282683,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccncc1,0,0.23593517,13375 -282697,COc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.075465515,23450 -282705,CC(C)c1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.15988773,19086 -282711,Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21,0,0.49552894,3333 -282718,C=CCNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.34641063,7534 -282725,COc1ccc2c3c1OC1[C@H](O)CCC4[C@@H](C2)N(C)CC[C@]314,0,0.23252703,13605 -282732,COC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C)cc3)o2)c1,0,0.14814457,19899 -282733,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.16633388,18599 -282752,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19833294,16119 -282758,CCCCC(CC)C(=O)O,0,0.27409902,10962 -282765,CCOC(=O)c1ccccc1N,0,0.2276614,13945 -282789,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.33136126,8160 -282797,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.23703478,13314 -282805,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.22690508,14004 -282822,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cn3cnnn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12664993,21336 -282837,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.24552628,12759 -282857,COc1cc(NC(=O)Cn2cnc3c(SC)nc(N)nc32)cc(OC)c1OC,0,0.49758178,3292 -282868,COC(=O)C[C@H](NC(=O)Cn1cnc2c(SC)nc(N)nc21)C(=O)OC,0,0.1432221,20274 -282876,COCCCNC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.18033679,17497 -282887,CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1,0,0.34034732,7784 -282896,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21,0,0.51553637,2948 -282955,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.09747405,22777 -282956,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)O3)cc1,0,0.3232149,8496 -282994,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1,0,0.49117783,3420 -283015,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.28236425,10484 -283027,CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.23552868,13407 -283031,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.12945649,21167 -283087,Cn1c(Nn2cnnc2)nc2ccccc21,0,0.24075773,13046 -283097,Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.53136235,2665 -283125,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC,0,0.17385288,18006 -283128,CCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.54477376,2454 -283156,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC,0,0.11582623,21934 -283165,Cn1c(=O)c2c(ncn2CCCc2ccccc2)n(C)c1=O,0,0.20911045,15252 -283179,CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N,0,0.08749445,23131 -283187,O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.2311194,13707 -283201,CCOc1ccc(OCC)c(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1,0,0.44746688,4404 -283205,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.22792801,13920 -283208,O=C1COc2ccccc2N1Cc1ccccc1Cl,0,0.31822607,8713 -283227,Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1CC1CCCO1,0,0.17937706,17572 -283236,COc1ccc(NC2=C(C(C)=O)C(c3ccc4c(c3)OCO4)C(C(C)=O)C(C)(O)C2)cc1,0,0.4438354,4492 -283252,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(Cl)ccc3Cl)C2C1,0,0.7858129,367 -283270,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.19850838,16106 -283288,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3cccc(C)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.101592846,22592 -283290,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.12637839,21350 -283298,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1,0,0.22846729,13889 -283299,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.3095213,9127 -283305,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.115770854,21938 -283330,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.15289025,19570 -283346,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.14266834,20308 -283350,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCCCC1,0,0.26942185,11243 -283351,COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCCCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC,0,0.32650733,8355 -283360,COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.20480976,15590 -283369,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.34543425,7577 -283412,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.43519616,4712 -283416,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.4094283,5429 -283419,CC(C)=CCC/C(C)=C/CNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.35867918,7055 -283421,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@@H](O)[C@@H]2O,0,0.26532754,11495 -283426,CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(C[C@@H](O)[C@@H]4O)C3[C@@H](OC(C)=O)C[C@H]2C1,0,0.3910011,5964 -283438,C[C@]12CCC3C(C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O,0,0.49642673,3312 -283444,CC(C)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.35457927,7202 -283454,N#CCSc1nnc(-c2ccccc2O)n1CCc1ccccc1,0,0.2703493,11194 -283478,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)c1,0,0.22078852,14435 -283535,COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1,0,0.15629958,19341 -283544,CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.43143445,4814 -283559,CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1,0,0.17805536,17664 -283564,CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,1,0.39084935,5973 -283576,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.12429724,21468 -283579,CC(=O)O[C@H]1CCC2C3CC[C@H]4[C@@H](O)[C@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.18587168,17071 -283603,CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.5753672,2026 -283604,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)[C@@H]2O,0,0.26532754,11496 -283608,C[C@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@]34C)C1CCC2=O,0,0.27442205,10941 -283613,C[C@]12CC[C@H](OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2N,0,0.4178451,5197 -283619,C[C@]12CCC(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@]21CCC(=O)O1,0,0.26489812,11511 -283628,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.053521577,23730 -283630,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.040858056,23779 -283643,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.073540665,23495 -283661,CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1,0,0.09174913,22993 -283670,O=C(NCCc1ccccc1)c1ccnc(/C=N/O)c1,0,0.44487455,4462 -283682,CC(C)CCNC(=O)CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.093216546,22936 -283691,O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccc(Cl)cc2)CC1,0,0.3119932,9007 -283694,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCC2,0,0.21293992,14966 -283701,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1,0,0.07558011,23448 -283703,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1,0,0.2835042,10426 -283704,FC(F)(F)c1ccccc1Nc1nccs1,0,0.32736918,8328 -283716,Cc1cc(C(C#N)c2ccccc2)n2ncnc2n1,0,0.35130176,7323 -283722,CCCN1C2CCCC1CC(NC(=O)c1ccccc1)C2,0,0.25356355,12234 -283729,Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1,0,0.36924896,6696 -283745,CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,0,0.13571304,20760 -283748,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08318513,23266 -283753,COc1ccc(CNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1OC,0,0.19842821,16114 -283793,COc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC,0,0.257574,11986 -283808,COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.16152205,18970 -283817,O=C(O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.370523,6641 -283827,Cc1ccc(Cn2c(SCC(N)=O)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.06557861,23626 -283835,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1cccc(F)c1,0,0.21558681,14785 -283852,COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1,0,0.40644458,5503 -283855,CC(C)CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NCC(N)=O,0,0.13768207,20634 -283860,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(c2ccccc2)CC1,0,0.2017111,15831 -283871,CCOC(=O)c1c(NC(=O)CNCC(O)CO)sc(C)c1C,0,0.18192936,17376 -283877,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1,0,0.50272053,3194 -283881,O=C(COC(=O)c1cccnc1)Nc1ccc(F)cc1,0,0.06512843,23636 -283890,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1,0,0.092071,22971 -283891,O=C(O)CCC(=O)OC1CC2CCC1C2,0,0.13658075,20708 -283931,O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3,0,0.66999066,999 -283933,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1,0,0.33412734,8035 -283942,O=C(CSc1ncc(-c2ccc(F)cc2)n1Cc1ccco1)Nc1nccs1,0,0.30092975,9530 -283978,CCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.2987859,9634 -284010,O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1,0,0.2083041,15309 -284015,CN(C)C(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.17167516,18159 -284029,Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.10564022,22409 -284041,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)CCc1ccccc1,0,0.19586825,16314 -284056,Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O,0,0.15786378,19223 -284092,Cc1nc(N2CCOCC2)c2oc3ccccc3c2n1,0,0.4869853,3490 -284106,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1,0,0.1404843,20442 -284133,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.14581832,20078 -284139,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,0,0.21749215,14651 -284142,C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,0,0.327378,8327 -284160,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1,0,0.39013124,5995 -284164,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.22748773,13955 -284192,CCN(CC)c1ccc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.610708,1591 -284198,COc1cccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)c1,0,0.38598496,6127 -284205,C/C(NCCCN(C)C)=C(/C#N)C(N)=O,0,0.33751547,7897 -284209,COC(=O)c1n[nH]c2ccccc12,0,0.18457174,17163 -284219,CCOC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.18223722,17354 -284238,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,0,0.510324,3060 -284246,Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C,0,0.49599883,3324 -284288,CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12,0,0.57579386,2014 -284299,CCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O,0,0.21289885,14970 -284303,CCOC(=O)COc1nc(N(C)C)nc(N(C)C)n1,0,0.23143142,13687 -284363,CCOC(=O)CNC(=O)CCCCCC(=O)NCC(=O)OCC,0,0.1932664,16499 -284365,CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.62737805,1415 -284366,Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.3964992,5806 -284408,C=CCNC(=O)CC(C)C(CCCCC)C(=O)O,0,0.17129982,18194 -284412,C/C(NCCCn1ccnc1)=C(\C#N)C(N)=O,0,0.30034435,9553 -284425,COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1,0,0.15997799,19079 -284426,C=CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.32821977,8289 -284481,COc1cccc(-n2c(C)nc3ccccc3c2=O)c1,0,0.3890394,6023 -284492,CC(C)Cn1c(Br)nc2c1c(=O)n(CCC#N)c(=O)n2C,0,0.23959127,13145 -284497,C/C(=C\C(=O)O)CC(=O)O,0,0.19137995,16638 -284512,Cc1ccc2[nH]c(CCN(C)C)c(CC#N)c2c1,0,0.5863807,1881 -284516,C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C,0,0.20472924,15598 -284544,CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,0,0.27473745,10928 -284568,C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.22734617,13967 -284577,CC1(C)C(N(O)C(=O)Nc2ccccc2)N(c2cccc(Cl)c2)C(=O)N1O,0,0.19351034,16477 -284583,C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N,0,0.51381314,2990 -284595,N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2,0,0.14500068,20132 -284603,CC(=O)Nc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1,0,0.48278597,3568 -284637,CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1,0,0.35274258,7259 -284668,C=CCNc1nc2c3ccccc3n(C(C)=O)c2s1,0,0.35652146,7131 -284675,CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C,0,0.3313685,8159 -284699,O=C1NC(c2cccs2)Nc2ccccc21,0,0.6011223,1691 -284706,Brc1cccc(-c2nnc3n2CCCCC3)c1,0,0.20530854,15552 -284711,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.14643757,20035 -284712,CCOC(=O)NC(Nc1nc2ccccc2s1)(C(=O)OCC)C(F)(F)F,0,0.26641843,11424 -284722,CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20476705,15593 -284728,CC1(C)Cc2ccccc2C(=O)N1,0,0.2724603,11070 -284731,COC(=O)c1ccccc1N=C(SC)N(C)C,0,0.2772385,10776 -284755,COc1ccc(CCN/C=C2/CC(=O)NC2=O)cc1OC,0,0.546125,2438 -284769,CCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,0,0.18976448,16763 -284779,Cc1cccnc1N(C(=O)Nc1ccccc1)C1=NCC(C)(C)S1,0,0.20864236,15283 -284804,CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N,0,0.21976171,14508 -284812,CC1CN(O)C2CCc3nonc3C12O,0,0.33243135,8107 -284827,Nc1nc(-c2ccc(Br)s2)c(Br)s1,0,0.35901096,7042 -284860,CC1(c2ccc3noc(-c4ccc(Cl)cc4)c3c2)OCCO1,0,0.44046682,4583 -284869,C/C(N)=C(\C#N)C(=O)NCc1ccccn1,0,0.19598989,16306 -284879,O=C(O)C(Cc1ccccc1)n1cnnn1,0,0.2197903,14504 -284896,CCOC(=O)C(C)c1nc2ccccc2[nH]c1=O,0,0.24117348,13028 -284901,COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1,0,0.37582815,6450 -284917,CC(C)(C)Nc1cccccc1=O,0,0.26027197,11815 -284920,COC(=O)CN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.10338809,22500 -284922,CCOc1nc(SC(C(C)=O)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.18289287,17296 -284941,CCOC(=O)COn1c(=O)c(=O)n(OC)c2ccccc21,0,0.18818317,16889 -284966,Nc1nc(-c2ccc(Cl)cc2Cl)cn1N,0,0.57906675,1975 -284971,CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,0,0.5087958,3083 -284975,CN(C)c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12,0,0.2831135,10447 -284995,COc1cccc(Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1336458,20900 -285041,COc1c(O)ccc2cnn(-c3ccccc3C)c(=O)c12,0,0.48289475,3565 -285044,CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.1331136,20930 -285064,COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1,0,0.42460808,4981 -285071,COC(=O)CN1C(=O)N(c2ccccc2)C(N(O)C(=O)Nc2ccccc2)C1(C)C,0,0.09440131,22900 -285080,CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N(CC)CC)c2C1,0,0.19351509,16476 -285087,CCNC(=O)N1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.21787669,14623 -285099,CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.3295949,8233 -285122,C/C(CC(O)(/C=N/O)c1ccccc1)=N\O,0,0.37315845,6538 -285132,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCOCC1,0,0.31144178,9031 -285137,CCCCOc1ccc(C(=O)NCC(=O)NCC(=O)OCC)cc1,0,0.1526001,19593 -285142,COc1ccccc1CN1C(=S)SC(C)(C)C1NO,0,0.31265762,8988 -285187,COc1ccccc1N=Cc1nc(-c2ccccc2)oc1OC(C)=O,0,0.60287726,1670 -285211,CCCn1c(=O)c2c(nc(Br)n2CCC)n(C)c1=O,0,0.23336902,13553 -285220,Cc1nn(CC(N)=O)c(=O)c2ccccc12,0,0.09921474,22704 -285273,COC(=O)C1C(=O)NCC1c1ccccc1,0,0.2034448,15694 -285276,COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1,0,0.7138911,693 -285280,CCC(=NCCN1CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.11936949,21735 -285288,CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21,0,0.8845237,104 -285302,Clc1ccc(COc2ccccn2)c(Cl)c1,0,0.35833752,7072 -285306,CCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C,0,0.28861532,10156 -285318,COc1ccc[nH]c1=O,0,0.26740134,11358 -285319,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2,0,0.2778357,10747 -285335,COC(=O)c1c(C)noc1-c1cc(C)on1,0,0.32388997,8470 -285347,CS(C)(=O)=NS(=O)(=O)c1ccc(Cl)cc1,0,0.29994136,9573 -285352,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.23207523,13630 -285353,COC(=O)NCC12CC3CC(C1)CC(CNC(=O)OC)(C3)C2,0,0.19839032,16117 -285418,CC1(C)C2CCC1(C)C(OC(=O)CC(=O)O)C2,0,0.19544262,16352 -285437,c1coc(CNc2ncnc3c2oc2ccccc23)c1,0,0.55383486,2339 -285475,COc1ccc2c(c1)c(C(=O)O)c(C)n2CC(C)C,0,0.111492306,22145 -285496,O=CNC(=O)c1ccccc1C(=O)O,0,0.1934294,16487 -285512,CCCCC(=O)C1C(=O)NC(=O)NC1=O,0,0.26416,11576 -285529,CCn1c(=N)n(CC(=O)c2cccc(OC)c2)c2ccccc21,0,0.3997631,5705 -285571,CCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21,0,0.12502858,21423 -285582,O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2,0,0.41571173,5256 -285603,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC)nnc12)CCC3,0,0.5109321,3046 -285621,CCOC(=O)C(C)Oc1nc(Oc2ccccc2)nc(N(C)C)n1,0,0.30603936,9272 -285623,CCN(CC)CCN=C(C)c1c(O)n(-c2ccccc2OC)c(=O)[nH]c1=O,0,0.2619784,11707 -285673,CC1C[C@@]2(NC(=O)NC2=O)C(C)CN1C,0,0.1979356,16146 -285719,O=C1[C@@H]2[C@H](C(=O)N1O)[C@H]1C=C[C@@H]2C1,0,0.1503141,19744 -285729,COc1ccc(Nc2nnc(C)c3ccccc23)cc1C(N)=O,0,0.5927561,1798 -285739,CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.16970633,18329 -285742,COc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1,0,0.19751559,16177 -285763,Cc1ccc(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)cc1,0,0.13510701,20808 -285784,CN1C(=O)C(=C2CCCCCC2)SC1=S,0,0.22807685,13909 -285788,N#CCCN1CCn2c1nc1ccccc12,0,0.2198161,14501 -285795,COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC,0,0.14278714,20302 -285811,CCC1SC(N)=NC1=O,0,0.22580265,14081 -285829,COc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.48820102,3471 -285839,Cc1ccccc1-n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.16269517,18885 -285870,CCN(CC)c1ccc(N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1,0,0.8843212,105 -285888,Cc1ccc(C(=O)/C=C/Nc2ccccn2)cc1,0,0.61885434,1497 -285893,CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N,0,0.5743173,2044 -285922,OC(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1,0,0.46735483,3886 -285934,CC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F,0,0.22888316,13848 -285996,CC1N(O)C(c2ccc(Cl)cc2Cl)N(O)C1(C)C,0,0.32880682,8264 -285998,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F,0,0.63425744,1345 -286000,Nc1nnc(CSc2ccc(Cl)cc2)s1,0,0.21732546,14658 -286006,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)NC(=O)N1,0,0.4769585,3689 -286016,O=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1,0,0.35961986,7026 -286028,COc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1,0,0.20230505,15787 -286035,CCCCC(C(=O)O)C(C)CC(=O)Nc1cccc(C(=O)O)c1,0,0.10217373,22568 -286044,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccco1,0,0.31979,8648 -286049,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2)c1,0,0.5991598,1719 -286065,CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N,0,0.5773605,1994 -286066,CCCCC(=O)NC(Nc1ccc(C)cn1)(C(=O)OCC)C(F)(F)F,0,0.42147484,5086 -286070,Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,0,0.20326054,15709 -286073,CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(CCCC2=O)N1,0,0.80338115,297 -286085,CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.31169423,9018 -286090,Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1,0,0.66546327,1038 -286097,CCOc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=O)cc1,0,0.18042932,17490 -286110,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)c1C,0,0.16408394,18774 -286133,O=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl,0,0.3021271,9471 -286140,Nc1nnc(SCCOc2ccccc2)s1,0,0.1821309,17361 -286147,COc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1,0,0.20931228,15232 -286186,COc1ccc(OC)c(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.67641187,952 -286201,c1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,1,0.55895406,2260 -286226,Clc1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.24606356,12728 -286235,CCOc1nc(Oc2cccc(C(=O)O)c2)nc(Oc2cccc(C(=O)O)c2)n1,0,0.49311835,3383 -286274,Cc1cc(C)c2c(N=CN(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1,0,0.59357584,1788 -286275,O=C(NCC(F)(F)F)N1CCOCC1,0,0.17524667,17894 -286282,COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.4644711,3964 -286293,COc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.3940277,5872 -286295,COC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1,0,0.22637637,14045 -286297,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC,0,0.70741045,733 -286298,CCN1CCCC1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,0,0.29809055,9679 -286342,O=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.08114497,23311 -286359,CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.17341003,18040 -286363,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(N)c23)CO1,0,0.5119207,3023 -286400,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1,0,0.114851825,21976 -286418,COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.20158549,15845 -286424,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(C)c(C)c3)c12,0,0.2975048,9701 -286428,CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1,0,0.10868527,22280 -286430,CCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12,0,0.30700898,9240 -286436,Cc1n[nH]c(=O)nc1NCc1ccc(Cl)cc1,0,0.37898058,6338 -286450,COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.27995256,10628 -286451,CC1CN(C2CCN(C(=O)c3ccccc3)CC2)CC(C)O1,0,0.18150687,17410 -286457,O=C(Nc1cccnc1)c1cccnc1,0,0.26007748,11827 -286458,CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1,0,0.5715308,2085 -286474,COc1ccccc1Cn1c(CCCO)nc2ccccc21,0,0.39219058,5924 -286483,CCOC(=O)c1c(CN2CCC(C)CC2)oc2ccc(OC)cc12,0,0.38071495,6284 -286494,CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,0,0.54633963,2436 -286514,CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)cc1,0,0.19561918,16336 -286557,CCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1,0,0.36962265,6679 -286558,CN(C)S(=O)(=O)NC(c1ccccc1)c1ccccc1,0,0.3367615,7925 -286568,CCCCNC(=O)N(C)c1nncnc1C(=O)NC,0,0.18891306,16826 -286585,CCCN1C(=O)SC(CC(=O)Nc2ccc(Br)cc2)C1=O,0,0.20067886,15927 -286606,COc1ccccc1N1CCN(C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1,0,0.3437432,7634 -286619,Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)O)n2C)c1,0,0.093786925,22918 -286625,CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.24132346,13015 -286627,Cn1nccc1C(=O)Nc1ccccc1C(=O)O,0,0.0958141,22852 -286655,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccccc1,0,0.19633393,16276 -286673,C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1,0,0.67834646,926 -286714,O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1,0,0.2919203,9990 -286724,CC(C)N=C(NC#N)SCC(=O)NC(C)(C)C,0,0.34397957,7626 -286725,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1Cl,0,0.19795921,16143 -286730,COC(=O)CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OC)CCOCC1,0,0.17688419,17763 -286749,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1,0,0.44487408,4463 -286762,COC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1,0,0.24709478,12653 -286790,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccccc1,0,0.2716229,11119 -286811,Cc1cc(C)cc(N2C(=O)CSC2c2cccs2)c1,0,0.40974006,5415 -286845,COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.20077541,15915 -286858,Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br,0,0.1627148,18882 -286895,Cc1cc(N(C)C)c(C#N)c(=O)[nH]1,0,0.41746405,5208 -286902,O=C(c1ccc(F)cc1)N1CCC(N2CCCCCC2)CC1,0,0.13865705,20568 -286905,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1,0,0.20283562,15739 -286967,CCOC(=O)c1ccc(NC(=O)CCC(CC)C(=O)O)cc1,0,0.12998708,21143 -286981,COCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.45565823,4178 -286987,CCCC(CCC(=O)Nc1ccc(C(=O)OC)cc1)C(=O)O,0,0.13336535,20917 -287002,Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1,1,0.8694998,130 -287018,Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.123033166,21528 -287032,CCC(CC)n1[nH]c(=O)cc1N,0,0.30777633,9203 -287037,O=C(O)CN(c1ccccc1)C1SC(=O)NC1=O,0,0.18899806,16817 -287040,CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.6468574,1223 -287059,CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.26772463,11342 -287071,COC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1,0,0.12862007,21221 -287074,COC(=O)CNc1nc(-c2ccncc2)nc2ccccc12,0,0.22928254,13826 -287076,O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br,0,0.289003,10141 -287080,COc1ccc(OC)c(CC(=O)O)c1,0,0.18609451,17057 -287083,COCCNC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.11310779,22061 -287132,COc1cccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)c1,0,0.7044459,751 -287138,N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1,0,0.45618683,4164 -287170,C=C(C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.4287216,4879 -287182,N#Cc1nc(COc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.30432913,9358 -287185,Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O,0,0.07506458,23464 -287203,Cc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,0,0.2127121,14980 -287211,Cn1c(=O)n(CCC(=O)O)c2ccccc21,0,0.14704914,19977 -287215,CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.72666943,621 -287234,CC(C)(C)NCC(=O)c1c[nH]c2ccccc12,0,0.21137555,15073 -287262,COc1ccc(N/C(N)=N/c2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.5135619,2995 -287263,COc1cccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c1,0,0.2877654,10198 -287284,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.45281187,4262 -287299,O=C(O)CCN(CCC(=O)O)c1nnc(SCc2ccccc2)s1,0,0.09446894,22896 -287319,C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cc1,0,0.16405436,18776 -287320,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21,0,0.03871448,23784 -287325,Cc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1,0,0.17521684,17897 -287331,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1,0,0.14519326,20113 -287339,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,0,0.35028714,7370 -287365,COc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1,0,0.49678487,3306 -287398,C/C(=N\O)C(=O)NCCCNCCCN(C)C,0,0.30712923,9232 -287418,COCCOC(=O)/C=C1/NC(=O)CS1,0,0.26680928,11400 -287426,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1Br,0,0.36031404,6996 -287432,CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1,0,0.12825882,21239 -287440,CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)OCC)n(-c2ccccc2)c1=O,0,0.5988508,1725 -287446,O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1,0,0.30438727,9355 -287447,N/C(=N\S(=O)(=O)c1ccc(Cl)s1)c1ccccc1,0,0.31466433,8884 -287451,CCCC1Cc2c(sc3ncnc(N)c23)CO1,0,0.28534058,10323 -287478,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.39005482,5997 -287535,CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1,0,0.5324342,2650 -287545,COc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1,0,0.26627332,11435 -287565,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21,0,0.52173793,2835 -287573,COc1ccc(OC)c(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1,0,0.25846374,11937 -287579,CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1,0,0.60029656,1702 -287589,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1,0,0.10459306,22445 -287598,CSc1nc(C)c2c(c1C#N)CCCC2,0,0.5107822,3053 -287614,C=CCOc1nc(-c2ccncc2)nc2ccccc12,0,0.5189572,2882 -287627,Cc1ccc(Cn2ncc3c(N4CCN(c5ccc(C)cc5)CC4)ncnc32)cc1,0,0.34507093,7587 -287666,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c(OC)c1,0,0.111245185,22160 -287669,Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1,0,0.6665103,1027 -287673,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccccn1,0,0.21012814,15172 -287678,Cc1cc(=O)oc(C)c1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.26831627,11301 -287681,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1,0,0.2211943,14412 -287719,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O,0,0.2168631,14695 -287725,CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2,0,0.32068416,8604 -287744,O=C1C(=O)N(Cc2cccnc2)C(c2ccccn2)/C1=C(/O)c1ccccc1,0,0.15896127,19142 -287755,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(OC(C)C)cc1,0,0.15392096,19510 -287760,Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.29627195,9765 -287763,COC(=O)c1c(C)oc2ccc(OC(=O)N3CCOCC3)cc12,0,0.36529952,6838 -287765,Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)sc1C,0,0.22144412,14393 -287766,CC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O,0,0.29836014,9668 -287785,COc1ccc(OC)c(C2=Nn3c(nnc3C3CCCCC3)SC2)c1,0,0.57734853,1995 -287789,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)cc2)cc1,0,0.1680527,18458 -287811,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.22720966,13982 -287851,CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.34767446,7472 -287877,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,0,0.57190424,2078 -287905,CCOc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,0,0.45704722,4143 -287918,COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)c1,0,0.19271702,16541 -287929,COc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1OC,0,0.51855195,2892 -287937,Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.28522286,10333 -287947,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1,0,0.100480795,22647 -287952,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.5486157,2409 -287957,Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.22217315,14341 -288004,CCC(=NCc1ccco1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35472357,7197 -288016,Cc1ccc(/C=N/n2nnnc2N)o1,0,0.2354051,13417 -288043,Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C,0,0.19695474,16222 -288050,Cn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1,0,0.36084786,6971 -288057,CCN(CC)C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.09261494,22949 -288060,CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1N,0,0.13599564,20739 -288061,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(OC)cc1,0,0.18816626,16890 -288062,CCOc1cccc(-c2nnc3sc(COc4ccccc4)nn23)c1,0,0.38391933,6186 -288063,CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.961485,13 -288078,COc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1OC,0,0.67947036,917 -288087,Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C,0,0.21756305,14644 -288094,C=CCn1c(O)c(C(CC)=Nc2ccccc2NC(C)=O)c(=O)[nH]c1=O,0,0.29511383,9824 -288100,Clc1ccccc1-c1nnc2sc(-c3ccco3)nn12,0,0.5292475,2695 -288109,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1,0,0.11185,22121 -288134,CCOc1ccc(C2=Nn3cnnc3SC2)cc1,0,0.33769792,7886 -288145,CC(=NCCC1=CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.1775658,17700 -288154,COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1,0,0.4874526,3481 -288165,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccccc2)CC1,0,0.3150778,8871 -288169,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1,0,0.1069861,22354 -288199,COc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.27396798,10973 -288201,CCOC(=O)CNC(=O)C1(c2ccccc2)CCCC1,0,0.19985366,15993 -288220,COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.117776215,21823 -288226,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,0,0.20655587,15457 -288232,CCOC(=O)CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C,0,0.19206376,16591 -288242,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.22190498,14362 -288259,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.23561051,13396 -288260,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(Cl)c1,0,0.37355065,6522 -288284,CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1,0,0.18935968,16793 -288287,CCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1,0,0.27395245,10974 -288316,COc1cccc(-c2nc(NC(C)C)c3ccccc3n2)c1O,0,0.70266765,766 -288325,Nc1nnnn1/N=C/c1ccco1,0,0.23335949,13556 -288326,COc1ccc(C2(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)CCOCC2)cc1,0,0.21310177,14957 -288333,Cn1c(=O)c2[nH]c(-c3cccnc3)nc2n(C)c1=O,0,0.20400815,15649 -288344,CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.12203248,21574 -288396,COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC,0,0.6744469,965 -288423,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1,0,0.28188935,10515 -288436,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1,0,0.0991081,22707 -288437,COc1ccc(CN(C(=O)c2ccccc2OC)C2CCS(=O)(=O)C2)cc1,0,0.25689504,12021 -288443,CCCCn1c(O)c(C(C)=NC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.22051385,14454 -288447,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1,0,0.6937604,825 -288465,O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1,1,0.6075023,1619 -288472,C=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cccnc1,0,0.15125407,19685 -288474,C=CCn1c(O)c(C(C)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.20690677,15428 -288487,CCCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.25247705,12304 -288494,COc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC,0,0.44663227,4430 -288506,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.5643137,2176 -288542,Cc1sc(-n2c(C)ccc2C)c(C#N)c1C,0,0.52260363,2820 -288546,C=CCn1c(O)c(C(C)=Nc2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O,0,0.27716634,10781 -288563,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2N)c(C)c1,0,0.43935645,4611 -288590,CC(=NCCN1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.14527282,20107 -288592,CC(=NCC1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.20293467,15730 -288612,Fc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1,0,0.33749893,7899 -288615,Cc1cccc(NC(=O)C23CCC(C)(/C(=N/O)C2)C3(C)C)c1,0,0.28511685,10338 -288619,Nn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.24696885,12665 -288627,Cc1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1,0,0.30287427,9437 -288654,CCC(=Nc1ccc(OC)cc1OC)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14924298,19827 -288687,CC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1,0,0.23772043,13265 -288705,CCOC(=O)C(C)(C)C(=O)C(C)(C)C(O)c1ccccn1,0,0.21228392,15015 -288726,CCCCn1c(O)c(C(CC)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.24423231,12843 -288791,O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.20925204,15241 -288794,COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12,0,0.1811627,17438 -288799,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1,0,0.20034483,15954 -288814,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1,0,0.2131801,14951 -288824,CCOc1nc(C)ccc1-c1noc(C)n1,0,0.36045998,6994 -288857,CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccnc1,0,0.2855747,10303 -288886,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1Oc1ccccc1Br,0,0.31942686,8664 -288895,CCOc1ccc(C2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN(C)C)cc1,0,0.20212245,15799 -288946,CCc1ccccc1N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCC(C)C)[C@H]3C1=O,0,0.16806988,18456 -288951,COC(=O)[C@H](C)NC(=O)Nc1ccccc1F,0,0.11114425,22167 -288970,COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12,0,0.16861227,18415 -288980,CCNCc1cc2cc(C)ccc2[nH]c1=O,0,0.32744715,8323 -288983,CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)O,0,0.17592467,17834 -288988,COc1ccc(N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1,0,0.47607273,3706 -288995,COc1ccc2c(c1)c(C(=O)CN1CCN(C(=O)c3ccco3)CC1)c(C)n2C,0,0.15741771,19258 -289002,CC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.17954285,17562 -289033,CCc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1,0,0.12881802,21210 -289036,COCCCNc1oc(-c2ccccc2OC)nc1C#N,0,0.37319517,6537 -289039,Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N,0,0.78039587,383 -289065,Cc1cccc2cc(COC(=O)C(C)(C)C)c(=O)[nH]c12,0,0.22038987,14463 -289081,CCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C,0,0.4686634,3855 -289112,CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21,0,0.8402591,186 -289118,O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2,0,0.6640997,1057 -289131,COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.41158733,5363 -289180,CCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)OC,0,0.18466331,17159 -289181,O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccccc12,0,0.28267637,10471 -289182,COc1ccc(CC(=O)OCc2cc3cccc(C)c3[nH]c2=O)cc1,0,0.3634988,6898 -289184,O=C(O)CCCC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,0,0.14280216,20300 -289195,CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1,0,0.12288275,21534 -289197,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(OC)c2)cc1,0,0.16848724,18429 -289204,O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21,0,0.5099365,3068 -289205,CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N,0,0.97348166,7 -289224,COc1ccc2cn[nH]c(=O)c2c1OC,0,0.3974658,5778 -289271,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)cc1C,0,0.09761986,22773 -289283,CC(C)Oc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.16417214,18768 -289287,COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1OC,0,0.43343672,4767 -289318,Cc1cccc2cc(COC(=O)C(C)C)c(=O)[nH]c12,0,0.21823646,14592 -289402,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccnc1,0,0.1350915,20810 -289406,Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21,0,0.4597176,4084 -289425,CSCC[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)O,0,0.12749992,21283 -289435,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,0,0.7372411,576 -289458,CCC(C)[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.17764884,17694 -289463,Cc1noc(COc2ccccc2OCC(N)=O)c1Cl,0,0.107565805,22330 -289493,CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cc(C)ccc2C)o1,0,0.4666128,3901 -289497,COc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.8015121,302 -289531,Cc1cccn2c(=O)c3cc(C(=O)NC(C)C)c(=N)n(Cc4ccncc4)c3nc12,1,0.9245959,50 -289539,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C)cc1,0,0.32215813,8546 -289551,CC1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1,0,0.37173882,6605 -289557,COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2F)n1,0,0.44484776,4464 -289575,CCc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.16286963,18873 -289590,COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1,0,0.5127289,3009 -289593,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)c(OC)c1,0,0.17317876,18058 -289599,CCOC(=O)CC(=O)CSc1ncnc2c1oc1ccccc12,0,0.2229958,14297 -289618,COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.21036413,15153 -289646,COC(=O)[C@@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(C)C,0,0.13773099,20630 -289653,CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.36237383,6924 -289658,CCOCCCNc1ncnc2c1[nH]c1ccccc12,0,0.37276426,6553 -289659,CC1(c2ccncc2)Nc2ccccc2-c2nc3ccccc3n21,0,0.67214614,982 -289663,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.13999768,20475 -289666,CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12,0,0.32614732,8375 -289688,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCCN2CCOCC2)cc1,0,0.17329992,18050 -289700,COc1ccc2[nH]c(=O)c(-c3noc(-c4ccccc4)n3)cc2c1,0,0.46760702,3879 -289705,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1,0,0.1594774,19113 -289714,COc1ccccc1NC(=O)CSc1ncnc2c1oc1ccccc12,0,0.41343623,5305 -289715,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.42364302,5013 -289733,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccco2)c1C,0,0.45518124,4196 -289741,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC2CCCO2)c1=NC(C)=O,0,0.93859285,35 -289743,COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC,0,0.27091914,11162 -289744,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.14168975,20371 -289775,N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1,0,0.5374549,2556 -289785,COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)c1,0,0.31975323,8649 -289786,CCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC,0,0.25394747,12206 -289816,CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)O,0,0.17542343,17877 -289824,CC(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.24668801,12681 -289825,Cn1c(=O)c2c(-c3ccccc3)n(N3CCOCC3)cc2n(C)c1=O,0,0.114364065,21997 -289828,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC,0,0.108875215,22276 -289842,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccnc1,0,0.13782537,20625 -289848,CN(C)CCNc1oc(COc2cccc(Cl)c2)nc1C#N,0,0.4640871,3972 -289854,COC(=O)[C@H](C)NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.17421646,17975 -289860,COc1ccc2[nH]c3c(NCCN(C(C)C)C(C)C)ncnc3c2c1,0,0.5184403,2897 -289873,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)cc1,0,0.10062559,22642 -289891,Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1,0,0.4693688,3837 -289907,Cc1nc(SCC(=O)Nc2ccc(F)cc2)c2oc3ccccc3c2n1,0,0.45054877,4318 -289909,CCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.3830662,6209 -289912,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.35287726,7251 -289914,O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2,0,0.31968436,8654 -289917,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1,0,0.7247625,634 -289944,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CC(C)C)c(=N)c32)cc1,0,0.32439804,8444 -289998,Cn1c(=O)n(C)c2ncc(Br)cc21,0,0.16929081,18363 -290010,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccccn1,0,0.28762147,10204 -290013,CCOC(=O)CNC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1,0,0.1424718,20322 -290015,CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccccn1,0,0.2546956,12163 -290029,O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccco1,0,0.52238995,2824 -290040,Cc1nc2nc(SCC(N)=O)[nH]c2cc1Br,0,0.090481,23038 -290054,Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1,0,0.7722409,411 -290072,CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1,0,0.21768188,14639 -290099,CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1,0,0.24466644,12814 -290115,O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21,0,0.6186674,1499 -290129,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCCCC1,0,0.21356416,14920 -290154,CN(C)CCCNC(=O)CC(c1ccc(F)cc1)c1ccco1,0,0.099084154,22708 -290157,CCN(CC)CCCN=Cc1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O,0,0.21320528,14946 -290166,C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1,0,0.25373134,12224 -290172,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)C3CCCCC3)cc2c1,0,0.24899253,12530 -290183,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1,0,0.2970668,9726 -290194,CCCCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21,0,0.06683733,23609 -290197,Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1,0,0.7311269,604 -290200,O=C1c2ccccc2C(=O)N1c1ccc2nc(-c3ccc(Br)o3)[nH]c2c1,0,0.35858914,7062 -290206,COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccco2)c1,0,0.15346713,19537 -290207,CCC1(CC)C(=O)NC(=Nc2cccc(C(F)(F)F)c2)NC1=O,0,0.40168568,5651 -290211,CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1,0,0.1516665,19661 -290214,CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)N(CC(N)=O)C(=O)C1,0,0.32607144,8380 -290225,Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1,0,0.5353863,2597 -290233,CCOC(=O)CNC(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.14338219,20264 -290255,COc1ccc2[nH]c(=O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1,0,0.21185146,15039 -290263,O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1cccs1,0,0.35474637,7195 -290281,Cn1c(=O)c2c(nc(NC(Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O,0,0.16061527,19037 -290297,CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.060873367,23675 -290333,CC(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.27293053,11028 -290335,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NCc1ccco1,0,0.124305554,21467 -290342,CC1(C)CC(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2C1,0,0.29643753,9757 -290348,CCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18621062,17040 -290354,O=C(O)COc1ccccc1C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1,0,0.1975362,16174 -290359,COc1ccc(/C=N/n2c(N)nc3ccccc32)cc1OC,0,0.6979084,796 -290366,CC(C)CCn1cnc2c([nH]c3cccc(Cl)c32)c1=O,0,0.12725018,21296 -290369,CCOc1ccccc1-c1nc(-c2cc3ccccc3nc2OC)no1,0,0.51419073,2978 -290383,CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)cc1,0,0.18223147,17356 -290409,C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccc(OC)cc2)c(O)c1,0,0.62246394,1464 -290442,CC(C(=O)c1ccccc1)n1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10151907,22599 -290454,COCCNC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.22609028,14062 -290460,CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1,0,0.25754154,11990 -290462,COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O,0,0.43866983,4628 -290483,CC(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COC(C)C,0,0.25041777,12439 -290495,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1,0,0.13022545,21126 -290511,COCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.073085554,23504 -290530,CCOc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.22379053,14235 -290585,CC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,0,0.570045,2104 -290618,Brc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1,0,0.7426472,552 -290632,CC1CN(C2CCCCC2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.15049921,19734 -290633,CCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21,1,0.8891693,95 -290635,CCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1,0,0.096132435,22835 -290643,Cc1cc(C)cc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1,0,0.7554685,492 -290667,CCOc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.18847582,16866 -290680,CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.2897233,10099 -290695,CC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21,0,0.39326698,5892 -290701,C=C(C)Cn1c(Sc2nnc(C)s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27531865,10883 -290750,COc1ccc(Cn2c(-c3ccco3)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1,0,0.44213566,4548 -290776,Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncnc2n1,0,0.42335704,5021 -290782,Cc1cc(=O)n(CCC(=O)O)c2ccccc12,0,0.19404621,16441 -290785,COc1ccc(CNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,0,0.34996256,7379 -290800,COc1ccc(C(C)=O)c2c1OCCO2,0,0.27335733,11009 -290813,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1,0,0.12906931,21189 -290825,Cc1cc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)ccc1F,0,0.10888844,22275 -290834,CCCC(C(=O)c1ccccc1)n1cncn1,0,0.25156584,12369 -290851,O=C(O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.14086106,20418 -290866,Cn1c2ccc(F)cc2c2ncn(CCN3CCOCC3)c(=O)c21,0,0.39888245,5724 -290872,Cc1nnc2sc(-c3ccncc3)nn12,0,0.23663095,13339 -290883,NC(=O)C1CCN(C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.12568216,21385 -290895,COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.597446,1742 -290902,COc1ccc(-n2c(COc3ccccc3)nnc2SCC(N)=O)cc1,0,0.10894852,22274 -290910,CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.092307985,22957 -290928,O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCSC1,0,0.18353729,17245 -290935,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.1799843,17533 -290951,Clc1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.5722272,2073 -290960,Cc1cc(NC(=O)c2ccccc2F)n(-c2nc3ccccc3[nH]2)n1,0,0.7692996,425 -290987,COc1ccccc1N1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.3178867,8733 -290990,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.08573045,23180 -290991,C=CCn1c(NCCOC)nc2c1c(=O)n(C)c(=O)n2C,0,0.101748385,22583 -291001,CC(C)OCCCNC(=O)CCc1nc(-c2ccccc2)no1,0,0.064967945,23637 -291005,CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.23661546,13341 -291009,Cc1nc2nc(CSc3nnc(C)s3)cc(=O)n2[nH]1,0,0.19431159,16427 -291012,CCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.53551173,2593 -291017,Cc1ccc(C)c(C2(O)CC(C)N(C)CC2C)c1,0,0.15951529,19109 -291030,Cc1ccc(S(=O)(=O)CC2CSc3nnc(C)c(=O)n32)cc1,0,0.15127236,19683 -291045,CC(C)Cc1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.52586377,2761 -291054,Cc1cc(OCc2nn[nH]n2)c2c(C)c(CC(=O)O)c(=O)oc2c1,0,0.35115725,7330 -291078,COc1cccc(-c2noc(-c3cccnc3)n2)c1,0,0.29285675,9939 -291095,Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.13561302,20771 -291117,Cc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.5867999,1871 -291118,Cc1c(OCc2nn[nH]n2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.53146654,2664 -291134,Cc1[nH]n2c(=O)c(C#N)c(-c3ccccc3)nc2c1-c1ccccc1,0,0.70784086,730 -291171,CCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.37592423,6446 -291178,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1,0,0.34484938,7599 -291181,COc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.24627182,12713 -291182,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC(C)O1,0,0.15192342,19644 -291184,CCn1c(C)cc2c(c1=O)C(c1ccccc1Br)C(C#N)=C(N)O2,0,0.5527027,2358 -291210,Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3cccs3)c12,0,0.6385595,1305 -291212,CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.2181797,14601 -291216,CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccncc1,0,0.32625288,8368 -291221,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCOCC2)[nH]1,0,0.3062628,9266 -291225,CC(=O)c1c(O)n(C)c(=S)n(-c2ccccc2)c1=O,0,0.37173903,6604 -291235,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.23314945,13571 -291253,CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)ccc1O,0,0.17480302,17929 -291255,COCCOC(=O)c1c(C)oc2ccc(OC(=O)N(C)C)cc12,0,0.27616674,10840 -291257,Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1,0,0.38095868,6274 -291260,Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.22870813,13865 -291263,O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2,0,0.39202505,5934 -291285,CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12,0,0.29235998,9972 -291312,Cn1c2ccccc2c2ncn(CCN3CCOCC3)c(=O)c21,0,0.3706554,6635 -291326,Cc1cc(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl,0,0.39512753,5848 -291327,Cc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.65556854,1143 -291329,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.19552295,16346 -291337,COc1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1,0,0.3773918,6397 -291348,CCCC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.29273984,9946 -291350,Cc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.37751514,6392 -291355,CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1,0,0.20457305,15605 -291359,COc1ccc(-n2c(COc3ccccc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.1759523,17832 -291367,CCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.22222166,14336 -291382,Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3,0,0.38258034,6226 -291387,COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21,0,0.3483415,7444 -291415,COC(=O)c1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)cc1,0,0.42195556,5068 -291426,CCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.14761429,19941 -291448,Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCCC3,0,0.44236043,4543 -291450,CCCc1cc(=O)n2[nH]c(NCc3ccccc3Cl)nc2n1,0,0.36897513,6706 -291485,O=C(CCCc1nc(-c2ccccc2)no1)NCc1cccnc1,0,0.122932374,21532 -291486,Cc1ccc(-c2nn(CC(=O)Nc3ccc4c(c3)nc3n4CCOC3)c(=O)c3ccccc23)cc1,0,0.24808484,12590 -291497,N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O,1,0.9107966,65 -291521,CCN(CC)CCOc1ncnc2c1oc1ccccc12,0,0.41041443,5396 -291525,COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(F)cc2)C1=O,0,0.31860518,8697 -291533,Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccncc3)c(=O)[nH]c12,0,0.27624527,10832 -291538,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c(O)c1C,0,0.40831044,5457 -291548,Cc1nc(NCC2CCCO2)nc2c1C(=O)CC(C)(C)C2,0,0.16512996,18694 -291557,Cn1c(=O)[nH]c(=O)c2[nH]c(CN3CCN(C(=O)c4ccco4)CC3)nc21,0,0.17639242,17803 -291563,O=C(CSc1ccccc1C(=O)O)Nc1cccc(C(=O)O)c1,0,0.14302759,20283 -291598,COC(=O)c1ccccc1NC(=O)CSc1ccccn1,0,0.2000009,15983 -291609,CCCC12CN3CC(C)(CN(C1)C3c1ccc(OC(C)C)cc1)C2=O,0,0.19218005,16582 -291617,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1cccs1,0,0.4239331,5004 -291619,COC(=O)c1cc(NCc2ccccc2F)ccc1N1CCOCC1,0,0.21682039,14703 -291623,COCc1cc(=O)n2[nH]c(SC)nc2n1,0,0.11026822,22201 -291626,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.27148256,11129 -291648,Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1,0,0.33292523,8079 -291667,CCOCCN(C=O)c1cccc(OC)c1,0,0.3775332,6391 -291702,NC(=O)c1ccccc1OCC1CC(c2ccccc2)=NO1,0,0.47942397,3640 -291718,CCOC(=O)N1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1,0,0.22360758,14246 -291719,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.1399006,20487 -291727,COc1cccc(C2NC(=O)c3ccccc3O2)c1OC,0,0.45669904,4150 -291732,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,0,0.24592048,12736 -291746,Cc1ccc(-c2noc(CCC(N)=O)n2)cc1,0,0.0753961,23456 -291757,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(F)cc2)N1CC1CCCO1,0,0.47418758,3747 -291782,Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.21328753,14938 -291795,Cc1oc2ccc(OC(=O)N(C)C)cc2c1C(=O)OC(C)C,0,0.3074507,9218 -291797,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccnc1,0,0.12530208,21409 -291799,COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC,0,0.5586253,2269 -291811,COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1,0,0.13430431,20865 -291823,COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12,0,0.5369802,2563 -291828,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2c(C)c1Cl,0,0.3935777,5886 -291836,CCn1c(C)cc2c(c1=O)C(c1ccncc1)C(C#N)=C(N)O2,0,0.4757871,3710 -291845,COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.93319774,38 -291851,OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.9359343,37 -291853,COc1ccccc1[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO,1,0.9229919,52 -291866,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1,0,0.8933162,90 -291872,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(C#N)cc1,0,0.8116028,271 -291895,CCOC(=O)C1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.52679557,2740 -291902,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1,0,0.5925951,1802 -291912,Cc1cc2c(c(C)c1Cl)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.6567992,1132 -291913,Cc1ccc(C2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc1,0,0.6445555,1238 -291914,COc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,0,0.8540866,162 -291916,Cc1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1,0,0.22445622,14192 -291925,C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc(Br)c1,0,0.22966711,13802 -291926,COc1cc(OC)c2c(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc(=O)oc2c1,0,0.87213105,124 -291930,CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)c2ccccc2N1S(=O)(=O)C(F)(F)F,0,0.33492464,8004 -291946,Cc1cc(C)c2c(c1)OC(=O)CC2c1ccc2c(c1)OCO2,0,0.69873583,793 -291951,COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.44506094,4458 -291972,CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,1,0.8500005,170 -291974,CCCCCCCCC#Cc1nc(C)ccc1OC,0,0.38012072,6311 -291982,CCOC(=O)C1(C)Oc2ccccc2C(C(=O)OC)=C1C(=O)OC,0,0.2288739,13850 -292015,COc1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1F,0,0.79586864,325 -292031,COc1cc(OC)c2c(-c3cccc(-c4ccc(CO)cc4)c3)cc(=O)oc2c1,1,0.77143675,414 -292032,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(F)c(Cl)c1,0,0.74029046,563 -292033,COc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1,1,0.8666906,137 -292046,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1,1,0.9572991,17 -292053,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,0,0.6211703,1481 -292069,COc1ccc(CC(=O)NCC2(c3ccc(OC)c(OC)c3)CCOCC2)cc1,0,0.40789783,5470 -292088,Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2,0,0.6500031,1179 -292110,C[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1,0,0.184233,17192 -292128,CC1(C)OC2OC3C(CNCCO)OC(c4ccccc4)OC3C2O1,0,0.16747233,18507 -292133,CCCC1OC(c2cc3c(cc2Cl)OCO3)OCC1CC,0,0.3597676,7017 -292198,O=C(Oc1ccccc1)c1ccccc1,0,0.36292073,6914 -292204,CC(=NNC(=O)c1ccncc1)c1ccccc1O,1,0.8675453,132 -292207,CN(NS(=O)(=O)c1ccccc1)C(=O)c1ccccc1,0,0.2809825,10568 -292211,CC(=O)c1ccc(CCCc2ccc(C(C)=O)cc2)cc1,0,0.25008562,12468 -292227,O=C(O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.27919185,10678 -292235,O=C(Cc1ccc(Cl)cc1)c1ccccc1,0,0.32277697,8516 -292263,OC(CNCc1ccccc1)c1ccc(Cl)cc1,0,0.35950625,7034 -292266,CCC1(CC)C(C#N)C(=O)NC(=O)C1C#N,0,0.31116268,9045 -292296,Nc1nc(SCc2ccccc2Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.37181616,6601 -292303,C=C(C)CN=CC1(C)CCC(C)=CO1,0,0.37075534,6631 -292307,CC1=CC(C)(C)NC(=S)N1c1ccc(Cl)cc1,0,0.3723629,6569 -292324,Cc1ncc(NS(=O)(=O)c2ccc(N)cc2)nc1C,0,0.43395343,4743 -292338,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(CC)c2ccccc2)c1,0,0.41249087,5335 -292341,O=C1CCN(Cc2ccccc2)C(=O)N1,0,0.1836475,17237 -292371,OC(Cc1cccnc1)c1ccccc1,0,0.30254477,9454 -292372,O=C(CC(=O)c1ccncc1)c1ccccc1,0,0.2354798,13410 -292394,C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.11180731,22125 -292398,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C,0,0.06781669,23595 -292413,O=C(O)C1C2CCC(CC2)C1C(=O)O,0,0.2341791,13496 -292414,Cc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.6407436,1280 -292417,O=C(NN=Cc1ccccc1)c1ccccc1,0,0.60712916,1624 -292435,Nc1nccc(SCc2ccc(Cl)cc2Cl)n1,0,0.4333993,4768 -292488,Cc1ccc(NC(=O)c2ncn(CC(=O)NCC(C)c3ccccc3)n2)cc1C,0,0.2954282,9806 -292490,COc1ccc(CN(C)C(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1OC,0,0.31803858,8726 -292492,COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.25266388,12292 -292495,COC(=O)C[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OC,0,0.1405625,20438 -292508,Cc1ccc(N=C2SC(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(N)=C2C(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.7684702,428 -292551,CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,0,0.3461918,7548 -292573,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O,0,0.24962536,12494 -292575,CSCC[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.22897522,13843 -292607,CC12CCC3C(CCC4CC(=O)C(C(O)C(F)(F)F)CC43C)C1CCC2O,0,0.26670024,11409 -292650,CCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1CC(C)OC(C)C1,0,0.22204882,14351 -292658,N#CC(OC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.35130358,7322 -292670,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCOCC1,0,0.21976976,14506 -292682,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.35032463,7368 -292688,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.5630227,2196 -292690,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.6240238,1447 -292692,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.58336836,1917 -292699,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.49359486,3372 -292712,O=S(=O)(/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1,1,0.8525229,165 -292726,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.28008232,10624 -292731,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1ccco1,0,0.40962288,5421 -292735,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.28698176,10235 -292743,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.38054633,6294 -292745,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20479941,15591 -292754,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1,1,0.74257666,553 -292778,N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F,0,0.5783938,1983 -292787,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1,0,0.60766894,1618 -292793,C/C(Cl)=C/Cn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.38429266,6174 -292795,COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC,0,0.4540115,4233 -292826,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,0,0.5470628,2431 -292829,COc1ccc(C(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,0,0.2647016,11532 -292833,O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1,0,0.60073435,1698 -292836,COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1,0,0.5108093,3052 -292842,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1,0,0.091557465,23003 -292855,O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.09700428,22801 -292860,Cc1ccc(C2CC(=O)C(C=NCCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1,0,0.22785585,13927 -292917,CCCCCCN(C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.06743549,23605 -292930,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1,0,0.13813652,20600 -292967,O=C(COCc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.23471917,13459 -292973,O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.2133868,14934 -293021,CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)NC1C,0,0.2986762,9650 -293041,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1CCc1ccccc1,0,0.19392273,16451 -293057,O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O,0,0.08428116,23229 -293064,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1cccc(OC)c1,0,0.35178167,7303 -293075,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.48004666,3627 -293081,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.56146467,2225 -293093,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.55738,2283 -293107,COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.23574604,13385 -293108,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.21868104,14565 -293147,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.27657676,10821 -293174,CCCCN(C)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1,0,0.3677359,6753 -293188,COC(=O)c1ccc(N=c2sc(C(=O)OC)cc(=O)n2C)cc1,0,0.29858774,9656 -293196,CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1,0,0.18991904,16749 -293202,CC(=O)Nc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)c1,0,0.23824486,13224 -293206,CCc1ccccc1NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OC)cc1,0,0.4219712,5066 -293213,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.215358,14794 -293215,Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1,0,0.2787183,10699 -293216,CCn1ncc(C2=NOC(C(=O)NCc3ccc(Cl)cc3)C2)c1C,1,0.78611016,364 -293226,COc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)c1,0,0.2506263,12425 -293251,CNC(=O)c1c(NC(NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2,0,0.4840776,3546 -293261,CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.18203771,17369 -293268,Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1,1,0.7819529,379 -293314,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.5530389,2353 -293321,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.38034722,6303 -293336,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CC3,0,0.10322304,22513 -293358,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.38984534,6004 -293387,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.20271485,15754 -293389,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.19345436,16483 -293416,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C(C)C)C1=O,0,0.18271616,17310 -293441,Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1,0,0.14984193,19779 -293472,COC(=O)[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)CCN1CCN(c2ccccc2)CC1,0,0.22867294,13871 -293502,CC(C)CNS(=O)(=O)c1ccc(Br)cc1N1CCC[C@@H]1CO,0,0.34500113,7590 -293505,Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,1,0.82827616,217 -293510,CCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.21387094,14894 -293521,COc1ccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.08338547,23259 -293535,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1,0,0.41000044,5406 -293551,CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,0,0.27755728,10759 -293561,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,0,0.09151877,23005 -293566,COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1,0,0.17788817,17678 -293574,CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1,0,0.28262544,10472 -293585,Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,0,0.37450778,6496 -293602,CN1CCN(CCc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.33066702,8193 -293605,O=C(C=C(O)c1ccc(Cl)cc1)C(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.6071104,1625 -293615,Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1,0,0.73311454,591 -293636,CC(C)NC(=O)N1CCOCCOCCN(C(=O)NC(C)C)CCOCCOCC1,0,0.14683032,19994 -293640,COC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1,0,0.6353924,1331 -293657,Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12,1,0.9209176,57 -293690,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Cl)no3)CC2)c1,0,0.18508248,17133 -293691,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(F)c4)no3)CC2)c1,0,0.22823273,13908 -293695,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(F)c4)CC3)n2)cc1,0,0.13567775,20764 -293722,COc1ccc(C2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.94384295,28 -293743,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2Br)cc1,1,0.93245703,40 -293754,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.6413522,1272 -293776,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.25136167,12391 -293790,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.34506586,7589 -293807,CCCN(CC)c1ncnc2[nH]ncc12,0,0.28327605,10439 -293846,CCN(CC)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,0,0.35239875,7278 -293882,Cc1ccc(S(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.41894606,5167 -293884,CCCCOP(=O)(OCCCC)C1(C)CC(=O)CC(C)(C)C1,0,0.2781896,10729 -293931,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3(Br)C(=O)CC12C,0,0.17029339,18278 -293953,CCc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1,0,0.18987317,16752 -294004,O=CNc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,1,0.78313106,376 -294024,CCC1S/C(=N/S(=O)(=O)c2ccc(N)cc2)NC1=O,0,0.35298696,7244 -294034,COc1cc2c(c(OC)c1OC)C(=O)C(=Cc1ccccc1)O2,0,0.72265166,645 -294075,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,0,0.4665976,3903 -294095,Clc1ccc(CNc2ncnc3[nH]ncc23)c(Cl)c1,0,0.49469954,3353 -294116,COc1ccc(C(=O)Nc2cccc(/C=C(/CCC(=O)O)c3nc4ccccc4s3)c2)cc1,0,0.6078134,1616 -294125,C[C@@H](C(=O)N=c1sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O,0,0.20888042,15272 -294165,CSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1,0,0.22728093,13975 -294169,O=C(NC1(C(=O)O)CCCC1)c1ccccc1,0,0.40466514,5547 -294187,O=C(O)c1ccc(N=C2c3ccccc3-c3ccccc32)cc1,0,0.57987833,1965 -294195,CC(=O)Nc1ccc2c(c1)C(=Nc1cccc(C)c1)c1ccccc1-2,0,0.7704126,418 -294225,O=c1[nH]c2cc(Cl)c(Br)cc2o1,0,0.32786927,8306 -294232,O=C(CC(Nc1ccccc1)C(=O)O)c1ccccc1,0,0.28071478,10589 -294233,CCOC(=O)/C=c1/s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1,1,0.7175088,677 -294252,COC(=O)C1=C(C(=O)OC)C2c3ccccc3C1c1ccccc12,0,0.55138993,2371 -294328,NN=C1C(=O)c2cccc3cccc1c23,0,0.7365719,578 -294331,CC(C)Sc1ncnc2[nH]ncc12,0,0.2655691,11481 -294375,CC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12,0,0.19428082,16428 -294376,OCC1OC(c2ccccc2)OC2COC(c3ccccc3)OC12,0,0.256778,12030 -294382,Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1,0,0.59097505,1822 -294395,CCOC(=O)c1c[nH]c2c([N+](=O)[O-])cc(OC)cc2c1=O,1,0.34232238,7695 -294405,Nc1cccc2c(O)cc(S(=O)(=O)O)cc12,0,0.49443385,3357 -294408,Cc1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.38100678,6273 -294422,COc1ccc(N)c([N+](=O)[O-])c1[N+](=O)[O-],0,0.48281246,3567 -294430,C#CC1(O)CCC2C3CCc4cc(O)cc(C)c4C3CCC21C,0,0.4578331,4127 -294435,O=c1[nH]cnc2c1ncn2-c1ccc(Cl)cc1,0,0.31948197,8661 -294437,CCOC(=O)c1[nH]c(=S)[nH]c1C,0,0.20929176,15235 -294451,Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccc(Cl)cc4)o3)c2n1,0,0.4677743,3873 -294452,COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)oc1ccccc12,0,0.2995148,9591 -294469,O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.639375,1293 -294483,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C34OC4CC21C,0,0.35973543,7019 -294490,Oc1ccc2ccccc2c1CN1CCCCC1,0,0.3909689,5965 -294492,CC(=O)N(c1ccccc1)c1nc2ccccc2s1,0,0.43652776,4684 -294513,CCOc1ccccc1C=C1SC(=S)NC1=O,0,0.59515285,1773 -294519,O=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1,0,0.34780306,7467 -294533,Cc1ccccc1C(c1ccccc1Cl)N(C)C,0,0.4001533,5690 -294536,O=C(O)C1C2CC(C(Br)C2Br)C1C(=O)O,0,0.24320169,12899 -294539,CC1CN(CC(O)c2ccc(Br)cc2)CCO1,0,0.2942672,9865 -294565,S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl,0,0.7780595,393 -294585,CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,0,0.66666454,1024 -294617,O=C(c1ccccc1)C(CN1CCCCC1)c1ccccc1,1,0.2921564,9981 -294650,O=C(c1ccccc1)c1cccc2ccccc12,0,0.4444178,4477 -294652,c1ccc(OCCOCCOc2ccccc2)cc1,0,0.3036859,9399 -294655,Cc1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1,0,0.5366076,2571 -294678,O=C(COc1ccccc1)c1ccccc1,0,0.27784616,10744 -294686,COc1ccccc1C(=O)C(=O)c1ccccc1OC,0,0.24450874,12823 -294690,C=CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21,0,0.11666857,21885 -294713,CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,0,0.30581632,9291 -294719,Nc1ccc2ccccc2c1[N+](=O)[O-],0,0.4475131,4401 -294725,COc1cc2c(cc1OC)NC(=O)C2,0,0.45193082,4284 -294740,Nc1nc2ccc(Cl)cc2[nH]1,0,0.39817604,5751 -294754,CC(C)CN(CC(C)C)c1nn[nH]n1,0,0.19891536,16070 -294758,Oc1ccc(Cc2ccccc2Cl)c(O)c1,0,0.40245062,5618 -294790,COc1cc(CN2c3ccccc3C(=O)CS2(=O)=O)cc(OC)c1,0,0.40440238,5559 -294804,O=c1cc2c(c(-c3ccccc3)n1Cc1ccccc1)[C@@H](CCO)NC2,0,0.35674793,7123 -294827,CC(C)(C)S(=O)(=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO,0,0.20052122,15943 -294836,C=C(CCO)C1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO,0,0.15673488,19306 -294840,CCOC(=O)c1cc2c(c(CCO)n1)[C@@H](CCO)N(S(=O)C(C)(C)C)C2,0,0.18630406,17027 -294856,C=CC1=CCN(S(=O)C(C)(C)C)[C@H]1CCO,0,0.25521886,12132 -294875,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(N)ccc1-2,0,0.7917594,347 -294883,O=C(O)C1CC2C3CC(C(=O)O)C(C3)C2C1,0,0.24474171,12808 -294903,Oc1ccc(Cl)cc1C=NN1CCCCCC1,0,0.2629358,11650 -294908,CCOc1ccccc1C=NN1CCCCCC1,0,0.25392804,12208 -294923,C(=NN1CCCCCC1)c1ccccc1,0,0.19375917,16462 -294924,O=C(O)c1ccccc1C=NN1CCCCCC1,0,0.12480914,21441 -294941,CCOc1cc(C=NN2CCCCCC2)ccc1O,0,0.15261398,19592 -294949,CCOC(=O)C1C(=O)NC(C(=O)OCC)(C(=O)OCC)C1C(C)CC,0,0.123731926,21499 -294966,CCOC(=O)C1(C(=O)OCC)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16121845,18993 -294973,O=C1NC(=O)C2(CCCC2)C(=O)N1,0,0.25762466,11984 -294981,CC(C)CCC1(CCO)C(=O)NC(=S)NC1=O,0,0.17111644,18209 -294989,CCC1(CC(C)c2ccccc2)C(=O)NC(=O)NC1=O,0,0.33269385,8089 -294993,Cc1n[nH]c2ccccc2c1=O,0,0.28808844,10181 -294997,O=C(O)C(Cc1ccnc2ccccc12)=NO,0,0.24045877,13073 -295014,CC(=O)c1ccc(CCCCc2ccc(C(C)=O)cc2)cc1,0,0.25008562,12469 -295022,O=C(O)c1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1C(=O)O,0,0.38733727,6070 -295037,CN(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1,0,0.645495,1228 -295069,O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1,0,0.6114283,1583 -295075,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(Cl)c1,0,0.5311559,2668 -295076,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1,0,0.54085493,2513 -295103,Cc1ccc(C(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.5216469,2837 -295113,CCOC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.29442364,9852 -295115,Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2=O,0,0.8298181,210 -295127,O=[N+]([O-])c1ccc2cc[nH]c2c1,0,0.2615247,11747 -295135,O=C(Nc1ccc(Cl)cc1)NN1CCCCCC1,0,0.25794932,11968 -295151,Clc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1,0,0.49394113,3362 -295160,CCSc1nc2nccnc2c(=O)[nH]1,0,0.13577947,20756 -295164,CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Cl)c(NC(C)=O)c1Cl,0,0.7140108,692 -295165,CC(=O)Nc1cc2c(cc1Cl)Cc1cc(Cl)ccc1-2,0,0.6291396,1396 -295177,CCOC(=O)C(C#N)=CN1CCNc2ccccc21,0,0.46086913,4054 -295189,OC(CSc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.26468897,11534 -295191,COc1ccc(OCC(CO)N2CCN(c3ccccc3)CC2)cc1,0,0.18404685,17210 -295195,COC(=O)c1cncn1Cc1ccccc1,0,0.30468318,9339 -295196,COC(=O)c1c[nH]c(=S)n1Cc1ccccc1,0,0.19128862,16646 -295200,CCOC(=O)c1cc2nc(OCC)nc(OCC)c2[nH]1,0,0.32767713,8313 -295213,O=C(CCCCn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.12243412,21556 -295214,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[nH]1,0,0.39910266,5717 -295227,CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,0,0.2929628,9935 -295234,CC(=O)N(c1cc(C)ccc1C)c1ccccc1[N+](=O)[O-],0,0.52328813,2807 -295236,COc1ccc(N2C(=O)C(=O)N(c3ccc(OC)cc3)P2(=O)N(CCCl)CCCl)cc1,0,0.46211597,4024 -295251,O=C1C(=O)N(c2ccccc2)P(=O)(N(CCCl)CCCl)N1c1ccccc1,0,0.4201192,5130 -295253,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2)c(N)c1,0,0.49036944,3438 -295260,O=[N+]([O-])c1ccc(NC2CCCCC2)nc1,0,0.29852608,9661 -295264,NC(=O)c1ccc(N2CCCC2)nc1,0,0.1938121,16459 -295265,COc1cc(C(=O)NN=Cc2ccc(N(CCCl)CCCl)cc2)cc(OC)c1OC,1,0.8989152,82 -295269,CNc1ccc(N=Nc2cccc3ncccc23)cc1,0,0.64883226,1197 -295280,C(=Nc1ccccc1)c1ccc[nH]1,0,0.44764343,4396 -295316,Cc1ccccc1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.47182167,3790 -295323,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,0,0.22659571,14030 -295334,CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,0,0.13472493,20833 -295359,Cc1ccnc(N=O)c1,0,0.33024976,8211 -295366,C[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1,0,0.35695952,7118 -295371,O=C1[C@H](Oc2ccccc2)[C@@H](c2ccncc2)N1c1ccncc1,0,0.36972696,6671 -295383,Cc1cccc(CNc2ncnc3[nH]ncc23)c1,0,0.41456512,5281 -295430,Oc1ccc(Cl)cc1CNC1CCCCC1,0,0.26659545,11414 -295434,O=C(NN=Cc1ccccc1)NN=Cc1ccccc1,0,0.66120243,1082 -295449,N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1,0,0.20624654,15479 -295486,COc1ccccc1C=NNC(=O)c1ccncc1,0,0.45775148,4130 -295494,CCNc1ncnc2c1cnn2C1CCCO1,0,0.24119662,13025 -295511,O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1,0,0.15423638,19483 -295527,O=S(=O)(c1ccccc1)N1CCNc2ccccc21,0,0.34312952,7658 -295530,Cc1ccc(Nc2ncc3c(=O)[nH][nH]c(=O)c3n2)cc1,0,0.45203242,4281 -295537,CCC(C)Cn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)nc(N)nc21,0,0.43415692,4737 -295542,COc1cc(C=NOC(=O)Nc2ccccc2)cc(OC)c1OC,0,0.56998247,2106 -295549,O=C1NCC(Nc2ccc(Br)cc2)C(=O)N1,0,0.2767146,10810 -295560,CC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.2203043,14467 -295583,Cc1cc(C)cc(N2C(=O)C=CC2=O)c1,1,0.8422835,181 -295625,CCOC(=O)C1CC(=O)c2ccccc2C1c1ccccc1,0,0.33285302,8081 -295631,COc1ccc(C(=Cc2ccccc2)C(=O)O)cc1,0,0.5339047,2618 -295633,OCCn1cnc2c(SCc3ccccc3)ncnc21,0,0.3166284,8804 -295656,O=C1C(=Cc2cccs2)Oc2ccccc21,0,0.683765,888 -295676,Nc1ccc2c3c(cccc13)-c1ccccc1-2,1,0.76334256,442 -295699,CC(COc1ccccc1)OC(=O)Nc1ccccc1,0,0.27146035,11132 -295705,O=C1NC(=O)C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1,0,0.51904094,2880 -295741,CN1OC[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.32004786,8634 -295749,Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1,0,0.6707094,995 -295750,CN1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(N2CCOCC2)c1,0,0.17446873,17956 -295969,CCOC(=O)C1=CN(CC2CCCCC2)CCC1=O,0,0.2228849,14304 -295979,CCOC(=O)C1CC2=C(CCCC2=O)NC1=O,0,0.22489409,14159 -295983,COCCN1C(=O)C(C(=O)OC)CC2=C1CC(C)(C)CC2=O,0,0.12445338,21459 -295986,CCC1CC(=O)CCN1S(=O)(=O)c1ccc(C)cc1,0,0.27493542,10910 -295987,Cc1ccc(S(=O)(=O)N2CCC(=O)CC2c2ccccc2)cc1,0,0.3501056,7374 -296036,O=C1C=CC(=Nc2ccc3c(c2)Cc2ccccc2-3)O1,0,0.7772539,396 -296063,O=C1NC(=O)C2(CCCc3ccc(N(CCCl)CCCl)cc32)N1,1,0.7918828,346 -296064,CC1(C)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2(C(=O)CO)O1,0,0.48512927,3531 -296083,O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.1016318,22590 -296088,O=S(=O)(O)c1ccc(NN=Cc2ccccc2O)cc1,0,0.8332165,201 -296089,O=[N+]([O-])c1ccc(C=NNc2ccc(S(=O)(=O)O)cc2)cc1,0,0.45124954,4303 -296094,CC(=NNC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,0,0.5350483,2604 -296102,CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12,0,0.26339722,11631 -296104,CC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C,0,0.20903295,15258 -296119,Cc1cc(C)c(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1,0,0.37402496,6508 -296145,Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-],0,0.9458043,24 -296146,OC1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21,0,0.7984713,312 -296161,C(=NOCCc1ccccc1)c1ccccn1,0,0.5415729,2501 -296167,Cc1cc(Br)ccc1Nc1nc(N)nc(N)c1N=O,0,0.67177135,985 -296170,COc1ccc2c(c1)C(=O)C1NC(=O)NC(=O)C1(Br)N2,0,0.54283136,2487 -296183,CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)(NC(C)=O)C(=O)OCC,0,0.37096786,6626 -296185,CC(C)c1cc(CN2C(C)COCC2C)cc(C(C)C)c1O,0,0.3174049,8758 -296194,CC(C)CC1(C2CCCC2)NC(=O)NC1=O,0,0.17256995,18097 -296212,CCOC(=O)Sc1nc2ncncc2[nH]1,0,0.0888635,23080 -296231,ON(CCc1ccccn1)Cc1ccccc1,0,0.28394073,10402 -296234,COc1cc(N)c2ncsc2c1,0,0.41129482,5374 -296249,Cc1ccc(C(=O)C2CC2)cc1C,0,0.27205113,11094 -296277,Oc1cccnc1CN1CCOCC1,0,0.24976633,12485 -296284,CC(C)NC1(C#N)CCN(Cc2ccccc2)CC1,0,0.2592868,11882 -296304,COc1ccc2c(c1C)CCC(C)(C#N)C2=O,0,0.59569746,1767 -296318,CCCCC1C(=O)NN(c2ccccc2)C1=O,0,0.18707664,16974 -296323,Cc1c[n+]([O-])ccc1[N+](=O)[O-],0,0.43978542,4594 -296326,COc1ccc(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC,0,0.10325381,22510 -296330,CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,0,0.5696873,2110 -296336,O=C(O)C1=CCCc2ccc(F)cc21,0,0.19058411,16699 -296341,Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2O,0,0.8216293,240 -296362,NC1(C(=O)O)CCCCC1c1ccccc1,0,0.24564783,12754 -296379,COc1ccc2c(ccc[n+]2[O-])c1,0,0.44598588,4443 -296380,Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl,0,0.36084715,6972 -296385,CC(=O)Nc1c(Cl)cc2c(c1Cl)C(=O)c1ccccc1-2,0,0.7740336,407 -296395,ClCCN(CCCl)c1ccc(-n2cnc3c(Cl)ncnc32)cc1,1,0.7721069,412 -296411,CCOC(=O)C1(NC(=O)CN2C(=O)c3ccccc3C2=O)CCCC1,0,0.08567052,23182 -296414,COC(=O)C1(NC(=O)CNC(=O)OCc2ccccc2)CCCC1,0,0.12951896,21161 -296426,Cc1ccncc1CNC(=O)c1ccccc1,0,0.16052966,19044 -296430,CCOC(=O)Nc1c(Cl)[nH]c(=O)n(C)c1=O,0,0.26372108,11604 -296445,CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21,0,0.33220434,8114 -296457,Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(Br)c1,0,0.3869186,6093 -296460,CS(=O)(=O)N1CCC2CC1c1cc(-c3ccccc3)ccc12,0,0.3917336,5942 -296465,N#Cc1ccc(C(=O)N2CCC3CC2c2cc(-c4ccc(F)cc4)ccc23)cc1,0,0.39665368,5803 -296491,O=C(c1ccc(Cl)cc1)N1CCC2CC1c1cc(-c3ccccc3)ccc12,0,0.48466292,3537 -296508,COCC(=O)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12,0,0.3086712,9152 -296531,CN1OC[C@@H]2CN[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.18008025,17520 -296577,Cc1cn(CC(=O)NCC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.16961704,18336 -296583,COCC(Cc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.1438461,20222 -296600,Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,1,0.5542052,2331 -296637,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,1,0.809542,284 -296660,N=C(N)SCc1ccc(Cl)c2ccccc12,0,0.476208,3704 -296672,CC(C)C(=O)Nc1ccc(COc2ccccc2CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1,0,0.1112092,22164 -296687,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(C)cc2)[C@H]1c1ccccc1Br,0,0.28450537,10370 -296695,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCCCC2)c1,0,0.20145075,15858 -296805,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCCC3)C2=S)cc1,0,0.6110689,1585 -296807,CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C(=O)C1=O,0,0.3582399,7079 -296822,CC1CC=CCC1(CO)CO,0,0.27836376,10717 -296824,O=C(O)c1ccccc1C(=O)c1cccc2c(F)cccc12,0,0.271471,11131 -296834,Nc1ccc2c(c1)Cc1cc(N)c(Cl)cc1-2,0,0.755627,490 -296835,NC(=S)NN=C1c2ccccc2-c2cc(Br)ccc21,0,0.5811527,1947 -296837,Clc1ccc(C=NNc2ccccn2)c(Cl)c1,0,0.66884106,1008 -296850,COc1ccccc1C=NN=Cc1ccccc1OC,0,0.6119192,1576 -296851,CCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.20624045,15480 -296859,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cccc(B(O)O)c1,0,0.55120975,2374 -296878,CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21,0,0.5267285,2741 -296917,C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3,1,0.25507072,12143 -296925,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1,0,0.36156535,6953 -296946,Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.3516465,7309 -296964,CN(C)c1ncnc2c1ccn2C1OC(CO)C(O)C1O,1,0.33164197,8140 -296983,O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21,0,0.64784664,1208 -296985,CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1,0,0.58240926,1930 -296991,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1,0.88523567,102 -297022,Nc1[nH]c(=O)[nH]c(=O)c1N=Cc1ccccc1,0,0.55161273,2365 -297028,CCC1CN1P1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.27647695,10828 -297036,CN(N=O)c1ccc(C=C2C=Cc3ccccc32)cc1,0,0.635134,1336 -297062,Cc1cccc(C2NC(=O)c3ccccc3N2)c1,1,0.7053191,745 -297070,O=C1NC(c2cccc3ccccc23)Nc2ccc(Cl)cc21,1,0.793313,340 -297072,COc1ccc2ccccc2c1C1NC(=O)c2ccccc2N1,1,0.82301486,231 -297075,COc1ccccc1C=C1SC(=S)NC1=O,0,0.6158046,1534 -297091,COc1cc([N+](=O)[O-])c2nc(C(=O)O)ccc2c1,0,0.24836704,12570 -297109,O=C(O)c1nnsc1-c1csnn1,0,0.14911361,19838 -297141,CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1,0.929901,44 -297157,CC(=O)Nc1cc(C)ns1,0,0.28501797,10343 -297164,NC(=O)C1(Nc2ccc(-c3ccc(Br)cc3)cc2)CCCC1,0,0.18364279,17240 -297190,O=C(CCCC(=O)NN=Cc1ccccc1Cl)NN=Cc1ccccc1Cl,0,0.61942774,1492 -297201,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)Nc1ccccc1,0,0.09174266,22994 -297205,CCOP(=O)(Nc1cccc2oc(=O)c3ccccc3c12)OCC,0,0.58651,1878 -297211,COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1OC,1,0.8672365,136 -297212,COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1O,1,0.7563674,482 -297215,O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21,1,0.8383908,192 -297216,COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O,1,0.8611568,147 -297221,CC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,0,0.46064445,4058 -297222,CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,0,0.40853748,5452 -297252,CC(C)=N/N=C1/NC(=O)C(c2ccccc2)S1,0,0.26345628,11627 -297260,Cn1c2nc(=O)[nH]c(=O)c-2cc2ccccc21,1,0.42316595,5027 -297264,O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1,0,0.6947839,817 -297281,CN(C)c1ccc2c(c1)C(=NO)c1ccccc1-2,0,0.63778627,1310 -297326,CCC1([N+](=O)[O-])COP(=O)(NCc2cccnc2)OC1,0,0.33422086,8028 -297364,COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1,1,0.5818668,1939 -297371,CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1,1,0.5303342,2678 -297376,O=C1CCCCC1Nc1ccc(Br)cc1,0,0.25606185,12089 -297378,C=CCC1(Cc2ccsc2)C(=O)NC(=O)NC1=O,0,0.3311388,8168 -297469,c1ccc(-c2ncnc3ccccc23)cc1,0,0.46306363,4002 -297498,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCCCc2ccccc2)CC1,0,0.2591836,11887 -297530,COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC,0,0.6196728,1489 -297580,CNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)cc1,0,0.13911456,20531 -297611,O=C(O)c1cc(O)ccc1O,0,0.26115644,11769 -297612,CC[C@H]1CN2CCC1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0,0.352421,7276 -297622,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,0,0.10465578,22441 -297649,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@@]2(C)C(=O)N[C@H](C)C(=O)N12,0,0.5264874,2748 -297659,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0,0.14910482,19839 -297660,COC1C(O)C(O)C(O)C(O)C1O,0,0.26955977,11234 -297684,CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,0,0.1999966,15985 -297688,CN1C2CCC1CC(OC(=O)c1cccc(O)c1)C2,0,0.2343337,13487 -297698,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,0,0.52085483,2851 -297729,O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO,0,0.6642,1054 -297740,CCOC(=O)N1C(=O)NC(=O)C1c1ccccc1,0,0.12346727,21507 -297745,ON=C1c2ccccc2-c2cc(Br)ccc21,0,0.62734383,1416 -297751,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.12516853,21417 -297756,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.29966566,9582 -297757,CC(=C1SC(=S)NC1=O)c1ccccc1,0,0.37910247,6334 -297824,CC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C3C(=O)CC21C,0,0.32876277,8267 -297871,COc1cc2c(cc1OC)C(Cc1ccccc1[N+](=O)[O-])=NCC2,0,0.5802565,1960 -297884,O=C(NN=Cc1ccccc1Cl)c1cccc2ccccc12,0,0.7850337,370 -297913,Nc1c(Br)cc2c([nH]c(=O)c3ccccc32)c1Br,0,0.7766826,397 -297924,COC(=O)C1=NNC(C(=O)OC)C1c1ccccc1,0,0.12273392,21547 -297952,CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(OC(C)=O)CCC32)C1,0,0.3170253,8783 -298050,CC1=C(C(=O)O)CC(S(=O)(=O)O)C1(C)C,0,0.14232226,20331 -298057,CC(=O)Nc1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,0,0.801064,303 -298072,CCCC1(CC(C)C)C(=O)NC(=S)NC1=O,0,0.19505063,16382 -298073,CCC1(c2ccccc2)C(=O)NC(=S)NC1=O,0,0.21342139,14932 -298086,CCC1(Cc2ccccc2)C(=O)NC(=S)N(C)C1=O,0,0.30426323,9364 -298094,CC(C)(O)CN(C(=O)c1ccccc1)C1CCCCC1,0,0.18777534,16921 -298102,O=c1[nH]c2cc(F)ccc2c2ccc(F)cc12,0,0.6184265,1504 -298152,CCOC(=O)C1=NNC(C(=O)OCC)C1c1ccccc1,0,0.1401859,20463 -298165,CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,0,0.3183616,8704 -298167,O=C(NCCCl)Nc1ncn[nH]1,0,0.6328952,1359 -298170,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,0,0.5807544,1951 -298203,C=CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.100748055,22634 -298208,CCCCN1CC(COCc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O,0,0.19729081,16192 -298216,CCCCN1CC(CO)Oc2cccc(F)c2S1(=O)=O,0,0.216161,14756 -298223,CCCCN1CC(COC)Oc2cccc(F)c2S1(=O)=O,0,0.18692592,16985 -298255,COc1ccc(CNS(=O)(=O)CCNCCc2ccccc2)cc1,0,0.29478788,9841 -298273,CCCCCCCCNCCS(=O)(=O)NCc1ccc(OC)cc1,0,0.14778647,19926 -298290,C#CCN(C[C@@H](CC(C)C)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1F,0,0.24449575,12824 -298301,Cc1cccc(C)c1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.42796212,4899 -298309,CC(=O)c1cc(C)c(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)c(C)c1,0,0.43429556,4734 -298314,COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.31507736,8872 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/metrics.json deleted file mode 100644 index e1d0b0094d7ef27f363af1e7045ab34e66236d56..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:29c46608c965424ee3ee9bf4b75adb43ab2139f2e13d39c30466eca39e2ace67 -size 1557 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/predictions.csv deleted file mode 100644 index ab7324ee7a54d07479dd5f85bcdc04da953a98fe..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_6/predictions.csv +++ /dev/null @@ -1,23776 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -6,Clc1ccccc1-c1nc(-c2ccncc2)no1,0,0.14987808,19750 -13,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0,0.60105366,1649 -14,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0,0.60105366,1650 -17,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,0,0.14257708,20261 -19,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.17443484,17874 -24,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,0.22259367,14248 -28,NCCCC(=O)O,0,0.21265317,14971 -44,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.24658841,12581 -55,C=CCc1ccccc1OCC(O)CNC(C)C,0,0.23939936,13043 -59,COc1ccc(C(=O)N2CCCC2=O)cc1,0,0.18667406,16935 -66,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0,0.27994826,10571 -90,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.1807401,17378 -100,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.20915079,15229 -113,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,0,0.22598416,13989 -129,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.39575297,5799 -132,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,0,0.39575297,5800 -135,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.5289969,2662 -141,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0,0.18142328,17338 -148,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.38242066,6186 -176,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.32849386,8200 -181,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.13372685,20844 -183,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.47458452,3704 -218,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.22833896,13808 -265,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0,0.45332688,4219 -279,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0,0.25210592,12203 -293,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.4122389,5300 -294,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.4122389,5301 -296,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0,0.4624804,3995 -317,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1,0.72623,587 -330,NCC(O)c1ccc(O)cc1,0,0.3351411,7925 -333,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.1320974,20948 -334,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.1320974,20949 -335,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,0.60432553,1603 -344,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0.44205463,4520 -347,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,0,0.36324826,6857 -351,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.34240955,7640 -422,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0,0.17680608,17686 -433,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0.32586503,8315 -435,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0.32586503,8316 -443,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0.21081015,15099 -449,NCCc1ccc(O)cc1,0,0.27676186,10745 -462,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0.5494972,2341 -469,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.38284203,6176 -488,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0,0.28601134,10243 -498,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.42857334,4875 -502,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.13475853,20784 -513,O=C(O)c1cccnc1,0,0.123754345,21472 -524,CCOc1ccc(NC(C)=O)cc1,0,0.26089612,11666 -538,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0,0.40633866,5462 -543,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.447562,4347 -565,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0,0.4133097,5274 -577,COc1c2occc2cc2ccc(=O)oc12,0,0.54067206,2464 -579,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,0,0.5753477,1978 -592,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.12574664,21350 -596,CCc1cc(C(N)=S)ccn1,0,0.27918586,10617 -598,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.5852316,1846 -600,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,0,0.24625655,12601 -629,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,0,0.17517228,17810 -631,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.3624208,6884 -632,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,0,0.3624208,6885 -634,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0,0.25306728,12139 -648,Clc1ccccc1CN1CCc2sccc2C1,0,0.30871058,9058 -649,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0,0.6005211,1658 -678,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.28773975,10151 -688,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,0,0.5299462,2637 -690,O=c1cc(CO)occ1O,0,0.3403498,7730 -692,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0,0.61933464,1440 -703,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.24179167,12883 -704,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.24179167,12884 -706,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0,0.300715,9462 -718,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0.14532815,20066 -721,Nc1ccc(N=Nc2ccccc2)c(N)n1,0,0.50905,2992 -737,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.64150745,1204 -750,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0,0.49346238,3299 -762,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.37654015,6394 -780,O=C(O)c1ccc(OCCn2ccnc2)cc1,0,0.14750987,19913 -791,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,0,0.089347966,23076 -817,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1,0.29961973,9520 -821,c1ccc(-n2cnnn2)cc1,0,0.3295305,8156 -845,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,0.4738415,3715 -851,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0.15657404,19274 -865,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0,0.16677412,18439 -876,COc1nc(C)nc(Cl)c1NC1=NCCN1,0,0.35225287,7246 -883,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0,0.42031744,5086 -885,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0.49459395,3282 -892,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.6085989,1556 -896,NC(=O)CN1CCCC1=O,0,0.10941984,22246 -905,CN(C)CCCN1c2ccccc2Sc2ccccc21,0,0.40725628,5432 -907,NNCCc1ccccc1,0,0.32314304,8430 -909,C#CCN(C)Cc1ccccc1,0,0.23089588,13620 -915,CCN(CC)CCOC(=O)c1ccc(N)cc1,0,0.3024384,9364 -917,Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1,0,0.8228428,211 -922,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0,0.27585176,10805 -929,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0,0.28469637,10317 -978,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0,0.36243448,6883 -998,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.33369777,7992 -1020,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0,0.41514403,5212 -1021,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.10969636,22235 -1024,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0,0.38450545,6125 -1028,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0,0.5838831,1862 -1053,NCc1ccc(S(N)(=O)=O)cc1,0,0.30250913,9361 -1064,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.29970953,9515 -1065,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.29970953,9516 -1066,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,0,0.11366096,22017 -1081,O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1,0,0.3672038,6728 -1087,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,1,0.36278093,6870 -1102,C[C@H](N[C@@H](C)COc1ccccc1)[C@H](O)c1ccc(O)cc1,0,0.25074428,12283 -1120,NC(N)=NC(N)=NCCc1ccccc1,0,0.287383,10167 -1122,NC(N)=NC(N)=NCCc1ccccc1,0,0.287383,10168 -1124,NC(=O)OC[C@H](O)COc1ccc(Cl)cc1,0,0.17159775,18086 -1133,CC[C@H](CO)NCCN[C@@H](CC)CO,0,0.29441887,9776 -1136,CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21,0,0.31102353,8955 -1148,CN[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O,0,0.077810675,23381 -1153,CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.31669977,8715 -1165,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.2608753,11668 -1166,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.2201603,14439 -1177,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.32535118,8340 -1197,O=P1(NCCCl)OCCCN1CCCl,0,0.42357165,4993 -1200,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0,0.28820324,10122 -1205,C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.36561808,6779 -1208,O=C(O)Cc1ccc(-c2ccccc2)cc1,0,0.24873418,12438 -1219,CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1,0,0.10724673,22347 -1226,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0,0.2133186,14921 -1242,CCN(CC)c1cc(C)nc2ncnn12,0,0.14817262,19857 -1268,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.5363525,2543 -1277,CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC,0,0.26326004,11539 -1314,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.21544659,14776 -1322,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0,0.21131234,15060 -1334,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,0.15580033,19325 -1349,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0,0.28101128,10512 -1350,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0,0.28101128,10513 -1378,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0.29240513,9881 -1381,O=C(O)/C=C\c1ccc(Cn2ccnc2)cc1,0,0.408171,5412 -1400,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0,0.19978546,15910 -1406,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21,0,0.11981965,21699 -1427,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0,0.1386096,20529 -1434,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0,0.10842626,22302 -1442,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0,0.41871223,5129 -1447,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0,0.43933883,4581 -1456,Cc1cccc([C@H](C)c2cnc[nH]2)c1C,0,0.24664855,12577 -1467,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.4617991,4012 -1468,c1ccc2c(c1)Nc1ccccc1S2,0,0.41320717,5277 -1470,c1ccc2c(c1)Nc1ccccc1S2,0,0.41320717,5278 -1498,CN[C@H](C)[C@H](O)c1ccccc1,0,0.2493089,12388 -1517,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0,0.2843666,10334 -1519,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0,0.38251144,6184 -1539,CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N,0,0.16661079,18454 -1544,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1,0.7874187,316 -1545,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1,0.7874187,317 -1546,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1,0.7874187,318 -1558,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,0,0.36034134,6966 -1574,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.24499871,12676 -1582,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,0,0.40011424,5653 -1596,C=CCNC(=O)c1nc2ccccc2s1,0,0.27563265,10814 -1625,Cc1cc2n(c(=O)c1C#N)CCCN2c1cccc(Cl)c1,0,0.47690183,3655 -1630,CCON1C(=O)CN(C(=O)OC)C1c1ccc(Cl)cc1Cl,0,0.12616386,21330 -1635,COc1ccccc1CNc1nc(Cl)c(-c2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O,0,0.5742386,1989 -1636,CCOC(=O)C1=NN(c2ccccc2)C(c2ccccc2)CC1=O,0,0.45509028,4168 -1642,COC(=O)c1cnc2ccccc2n1,0,0.20047948,15877 -1645,Cc1[nH]c2ccccc2c1C1C(c2ccccc2)=NN=C(C(C)C)N1O,0,0.5779568,1937 -1660,C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1,0,0.29067126,9977 -1673,CCN(CC)C(=O)c1cccc2c1C(=O)c1ccccc1-2,0,0.5448877,2402 -1683,COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Cl)cc1Br,0,0.4003174,5647 -1692,C=C(C)CNC(=S)/N=c1\scc(C)n1CC,0,0.27041006,11126 -1706,CCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.5534829,2281 -1749,CCOC(=O)c1nonc1NC(C)=O,0,0.18400864,17131 -1771,COc1ccc2c(OC)cc(-c3ccccc3)nc2c1,0,0.72050005,623 -1787,CCCOc1c(Br)cc(C(N)=O)cc1OC,0,0.38498044,6107 -1797,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(F)cc1,0,0.34164858,7678 -1806,COc1ccc(CNc2ccc(C)cc2)cc1Br,0,0.42515472,4957 -1819,Brc1ccc(-c2nnc(-c3ccccc3)o2)o1,0,0.33332503,8002 -1826,CC(C)(C)NC(=O)CSc1ccc(C(C)(C)C)cc1,0,0.22092359,14370 -1832,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O,0,0.7492292,494 -1861,CCOc1nc(C)ccc1-c1noc(CC)n1,0,0.26494592,11456 -1898,COc1cccc(NC(=O)c2ccn(C)n2)c1,0,0.2596888,11735 -1899,O=c1c2c(ncn1CCO)nc1n2CCC1,0,0.24425769,12726 -1913,Cc1ccc(-c2noc(CNc3ccccc3)n2)cc1,0,0.2949807,9746 -1930,CC(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1,0,0.2251352,14055 -1938,Cc1ccc(NC2=NCCC2)cc1Cl,0,0.25936258,11752 -1944,COCCNC(=O)Nc1ccc2nc(C)sc2c1,0,0.20970145,15187 -1947,O=S1(=O)CC/C(=N\O)c2ccccc21,0,0.31202745,8902 -1951,Cc1nn(C)c(C)c1/C=C1/CC2C3CC=C4CC(O)CCC4(C)C3CCC2(C)C1=O,0,0.53836036,2504 -1957,CCn1nc(C)c(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C,0,0.3203839,8551 -1966,COC(=O)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)cc1,0,0.15637724,19289 -2001,CC(=O)NC1=NN(C(C)=O)C(c2cccs2)S1,0,0.212737,14968 -2003,CCC(NC(=O)C1CCC1)c1ccccc1,0,0.22332935,14187 -2006,Cc1nc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)ccc1Br,0,0.45760724,4097 -2013,Cc1nc(NC(=O)C2CCCCC2)sc1C,0,0.2279081,13844 -2043,Cc1nc(NC(=O)C2CC2)sc1C(=O)N(C)C,0,0.14201117,20298 -2053,CCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.34805584,7410 -2054,CCn1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1,0,0.4579914,4085 -2063,O=C(CN1CCCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,0,0.30198416,9386 -2065,O=C(NCc1cccnc1)Nc1ccccc1F,0,0.22793709,13841 -2070,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C,0,0.62712395,1351 -2090,CCCCNC(=S)NNC(=O)c1csc(C(C)C)c1,0,0.28374407,10370 -2097,Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1,0,0.26904923,11196 -2124,Cc1ccccc1/C=C1\CCCc2ccccc2C1=O,0,0.81502324,232 -2132,O=C(O)C(O)Cc1c[nH]c2ccccc12,0,0.23597778,13283 -2154,CNCCc1ccc(OC)c(OC)c1,0,0.24342126,12781 -2156,CC(=O)c1ccc2c(c1)OCO2,0,0.22985391,13689 -2167,N#CCCN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.1738319,17920 -2189,CN(C)CC(C)(C)CNS(=O)(=O)c1cccc2nsnc12,0,0.275916,10798 -2222,CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.25456187,12045 -2231,COCCNC(=O)C(C)N(c1ccc(OC)cc1)S(C)(=O)=O,0,0.26943204,11182 -2232,CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O,0,0.23607811,13279 -2237,CCOC(=O)c1sc(NS(=O)(=O)c2cc(C)ccc2C)nc1C,0,0.29811838,9593 -2238,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1,0,0.17436972,17878 -2246,Nc1cc(=O)[nH]c(SCc2ccc(Cl)cc2)n1,0,0.21566372,14759 -2249,COc1cc(C(=O)Nc2ccc(O)cc2)ccc1OC(C)=O,0,0.34180203,7669 -2256,Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,0,0.31876853,8624 -2260,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.4976563,3204 -2276,COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.40416852,5515 -2317,COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.29626182,9693 -2326,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CC)s1,0,0.20592232,15470 -2331,Nc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,0,0.08228316,23281 -2337,O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.14491147,20092 -2341,COc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.6244243,1391 -2346,COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.3675652,6715 -2356,COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1,0,0.25028265,12321 -2362,COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O,0,0.2854675,10275 -2363,CC(=O)/C=C1/SC(CC(=O)O)C(=O)N1c1ccccc1,0,0.18666305,16937 -2368,Nc1nc2ccc(O)cc2s1,0,0.23673157,13227 -2374,Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.40044767,5640 -2402,CCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.4083045,5408 -2403,CCOc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)ccc1O,0,0.73056734,571 -2407,COC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18487105,17057 -2448,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)CC(=O)N1CCc1ccccc1,0,0.3194343,8595 -2450,O=C(O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.15740798,19207 -2455,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(O)cc1,0,0.46508515,3928 -2468,CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.21839663,14559 -2483,Cc1ccc(S(=O)(=O)N2CCOCC2)c2nsnc12,0,0.18043193,17406 -2504,CCOc1cc(NS(=O)(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccco1,0,0.38342655,6152 -2519,CN(C)[C@H]1N(C(=O)c2ccc(Br)cc2)N=C2c3ccccc3S(=O)(=O)N21,0,0.47734988,3646 -2526,CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.22293518,14216 -2540,Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.20989203,15166 -2542,CC1(C(=O)O)CCC(C(=O)Nc2ccccc2O)C1(C)C,0,0.22647834,13945 -2587,CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,0,0.11600029,21894 -2616,Cc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O,0,0.39628494,5776 -2619,CCCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1,0,0.59229237,1760 -2634,CCSc1nc2ccc(OC)cc2cc1C#N,0,0.6520465,1108 -2650,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.39078975,5927 -2653,Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C,0,0.41635752,5184 -2697,CN1CCCc2cc(C=O)ccc21,0,0.34447503,7553 -2711,CC(=O)CSc1nsc(SCC(C)=O)c1C#N,0,0.23325253,13482 -2720,CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1OCC,0,0.5904295,1785 -2752,O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl,0,0.34344319,7599 -2753,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1,0,0.49920103,3172 -2778,COc1ccc(CN(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c2ccc(F)cc2)cc1,0,0.19477324,16269 -2779,Cc1cccc(-n2c(C)nc3ccccc3c2=O)n1,0,0.39575115,5801 -2790,CCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,0,0.35712057,7086 -2798,CC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2,0,0.31707263,8700 -2809,CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCC(C(N)=O)CC1,0,0.14015727,20427 -2813,COCCn1nnnc1CN1CCC(C)CC1,0,0.12901671,21158 -2818,CCc1ccc2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.39399895,5855 -2821,Cc1ccn2c(NC3CCCCC3)c(C(C)C)nc2c1,0,0.308212,9083 -2827,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1,0,0.28503108,10300 -2829,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CC3C)n2C)c1C,0,0.18456814,17084 -2837,CCOc1ccccc1C(=O)Nc1nnc(COC)s1,0,0.34001076,7746 -2856,COC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.23543105,13330 -2863,CCc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.08767194,23119 -2865,CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1,0,0.13803858,20563 -2879,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1,0,0.11623058,21886 -2883,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.10594867,22415 -2886,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1,0,0.3154571,8758 -2888,Cc1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.3959598,5784 -2926,CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1,1,0.33672205,7855 -2927,CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.19715396,16089 -2935,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.060771197,23649 -2937,Cc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1,0,0.22530901,14041 -2950,Cc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1,0,0.17689921,17679 -2957,COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.37946776,6298 -2989,CC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O,0,0.19802526,16029 -2998,C=CCNC(=O)C(C(=O)OCC)C1CCCCC1,0,0.10596436,22413 -3005,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1,0,0.13990122,20449 -3038,Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1,0,0.7248038,594 -3040,CCCCN1C(=O)NC2NC(=O)NC21,0,0.22133157,14340 -3042,C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.327533,8243 -3055,COc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1,0,0.40065402,5633 -3070,Cc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c(C)c1,0,0.3539972,7181 -3075,COc1ccc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)o2)cc1,0,0.17559394,17775 -3079,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.07195629,23509 -3091,COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC(C)(C)C)c2cccs2)c1,0,0.22635286,13963 -3095,COc1cccc(-c2nnn(CCc3nn[nH]n3)n2)c1,0,0.13504976,20758 -3109,COc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.28578603,10261 -3141,COc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(c3ncccn3)CC2)cc1,0,0.2760643,10790 -3146,CC1(C)CC2CC(C)(CN2C(=O)Cc2ccccc2)C1,0,0.18336739,17177 -3151,COc1ccc(CC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.23754396,13161 -3159,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)CC1CCCO1,0,0.2269478,13916 -3202,COc1ccc(Cc2nnc(N)s2)cc1OC,0,0.29110047,9946 -3203,CC(C)N(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.15083076,19684 -3226,CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1,0,0.11869151,21753 -3228,Cc1ccc(C)c(N(C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCC2)c1,0,0.22944826,13726 -3290,CC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.14195769,20303 -3316,CCC(C)(C)n1nnnc1CN1CCC(NC(=O)c2ccccc2C)CC1,0,0.10521724,22449 -3322,Cc1ccc(C)c(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.29166815,9918 -3331,COc1cccc2cc(C(=O)N(Cc3ccccc3)CC3CCCO3)c(=O)oc12,0,0.3174375,8683 -3352,Cc1nc(NC(=O)CSc2nnnn2C)sc1C,0,0.1963024,16150 -3360,COC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.17389126,17915 -3371,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1,0,0.25484797,12027 -3375,Cc1ccc(NC(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)cc1,0,0.1871147,16901 -3385,Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1,1,0.7484109,500 -3389,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2csnn2)cc1,0,0.12135395,21601 -3390,O=C(NC1CC2CCC(C1)N2Cc1ccco1)c1ccccc1,0,0.2476722,12510 -3391,CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1csnn1,0,0.10926328,22254 -3395,CCOc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.1597374,19013 -3410,O=C(Nc1ccc(F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.1093191,22252 -3449,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC,0,0.31983945,8577 -3471,COc1ccc(CNC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,0,0.21436624,14860 -3478,CNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)S1,0,0.25612736,11948 -3556,CC(C)N(C(=O)Cn1c(SCC(=O)Nc2nccs2)nc2ccccc21)C(C)C,0,0.13892587,20510 -3564,COc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1,0,0.3140195,8822 -3589,COc1ccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.50004345,3157 -3611,CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N,0,0.46933433,3838 -3650,CCN(CC)CCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1,0,0.18205528,17278 -3654,COc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1,0,0.13554627,20731 -3658,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,0,0.50740343,3021 -3665,CC(=O)OC(C(=O)NC1CCCCC1)c1cccc(C)c1,0,0.16114326,18906 -3690,COc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1,0,0.09761776,22783 -3692,Cc1cc2c(cc(C(=O)OCC(=O)NCc3ccco3)n2C)s1,1,0.289586,10031 -3694,CCOC(=O)N1CCN(C(=O)NC2CCCCC2)CC1,0,0.15020557,19725 -3695,CC(=O)OC(C(=O)NCc1ccc(F)cc1)c1ccccn1,0,0.17220213,18035 -3709,COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.43741554,4641 -3732,COc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.23550916,13325 -3743,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(Cl)cn1,0,0.40109107,5616 -3752,CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.29077357,9971 -3756,CCOc1cccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)c1,0,0.29679772,9666 -3760,COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl,0,0.36411133,6831 -3789,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1SC,0,0.17516688,17811 -3810,O=C(Cc1ccccc1)NC1CCS(=O)(=O)C1,0,0.19963224,15923 -3846,CCOC(=O)Cc1nnc(Nc2ccc(C)cc2)c2ccccc12,0,0.46070567,4038 -3850,O=C(c1cccs1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1,0,0.39530003,5812 -3851,CC(=O)N(C)c1nnc(-c2ccccn2)s1,0,0.38722885,6033 -3854,O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl,0,0.24319771,12796 -3872,CCOC(=O)c1c(NC(=O)COC)sc(C)c1C,0,0.16722998,18405 -3894,CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.09993444,22690 -3966,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)CC1,0,0.19323206,16373 -3977,COc1ccc(S(=O)(=O)N(CC(=O)NC(C)C)Cc2ccccc2)cc1,0,0.23552316,13324 -4009,CCOc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.2391134,13056 -4017,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)CC2)cc1,0,0.28935242,10047 -4022,O=C(O)CCC(=O)NC1CCCCC1,0,0.11689198,21854 -4030,CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1,0,0.18839397,16772 -4047,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.12234171,21541 -4054,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1,0,0.12510258,21389 -4063,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(OC)n1,0,0.5400096,2475 -4065,CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCOCC3)cc2c1,0,0.16296808,18753 -4067,COc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.22082472,14382 -4085,CC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O,0,0.22462904,14091 -4093,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.21630587,14704 -4094,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.21630587,14705 -4103,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1,0,0.4007182,5631 -4124,COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(C)=O)cc2c1,0,0.39479458,5823 -4128,COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.21504354,14806 -4144,O=C(O)CSCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.029064607,23768 -4149,CCCCOC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.12469693,21414 -4161,Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.31421125,8810 -4204,Cc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.532747,2598 -4223,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1,0,0.2295544,13715 -4224,O=C(O)CSCC(=O)Nc1ccccc1,0,0.037242036,23758 -4232,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)CC2CCCO2)cc1,0,0.26704925,11321 -4244,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.13173221,20975 -4254,COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(=O)[nH]c2cc1OC,0,0.3498951,7329 -4267,CC(C)Cc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.14558977,20043 -4276,CNc1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.16362382,18705 -4291,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.096125394,22828 -4309,CCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.105925776,22418 -4321,COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.29972187,9514 -4330,O=S(=O)(NCC1CCCO1)c1cc(Cl)ccc1Cl,0,0.24099821,12935 -4337,O=C(NCc1ccco1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1,0,0.08430978,23225 -4348,O=C(NCc1ccco1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.083182685,23254 -4361,Oc1ccccc1CNc1cnc2ccccc2c1,0,0.3749539,6445 -4395,Cc1ccc(C)n1NC(=O)c1ccccc1O,0,0.5426754,2435 -4408,COc1c(S(=O)(=O)NCCN2CCOCC2)ccc(Cl)c1Cl,0,0.3220189,8487 -4421,COc1ccccc1NC(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.117755525,21805 -4427,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.28571123,10264 -4428,Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1,0,0.5368758,2531 -4445,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1,0,0.37638155,6401 -4450,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.25034603,12318 -4467,O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccco1,0,0.17711245,17664 -4468,CCOC(=O)COc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.15077892,19688 -4479,CCOc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.23431285,13413 -4481,Cc1ccc(N2/C(=N/c3nc(C)cc(C)n3)NC(=O)CC2C(=O)O)cc1,0,0.30904204,9041 -4487,CN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O,0,0.32200626,8488 -4517,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.30258393,9358 -4523,Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1C,0,0.21556485,14770 -4524,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cn2)n1,0,0.14439085,20128 -4529,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1,0,0.14702067,19949 -4535,COC(C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.20764467,15356 -4538,COc1ccc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.1783368,17555 -4550,CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,0,0.26144567,11638 -4552,Cc1nnc(SCC(=O)Nc2ccccc2)[nH]c1=O,0,0.07426985,23459 -4555,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.24659675,12579 -4561,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1,0,0.20579489,15476 -4580,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccccc2)n1,0,0.48890007,3392 -4594,CCOC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1,0,0.2526557,12164 -4597,COc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.2991893,9543 -4613,CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1,0,0.36928466,6657 -4627,O=c1nc(NCc2ccccc2Cl)cn[nH]1,0,0.3462131,7484 -4637,COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.35111365,7286 -4650,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(CC)CC2)cc1,0,0.13168748,20980 -4654,CN(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.40512496,5497 -4672,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.30125707,9420 -4692,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C)CC1,0,0.20483084,15546 -4693,Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1,0,0.18419282,17117 -4741,O=S(=O)(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.19241923,16453 -4751,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1C,0,0.47200197,3768 -4783,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C)c1,0,0.44492477,4426 -4788,CCOC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,0,0.31556833,8754 -4796,COc1ccccc1C(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.19363388,16342 -4826,O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1Cl)OCCO3,0,0.18544088,17007 -4835,CC(C)(C)c1cc(C(=O)O)n[nH]1,0,0.13769612,20586 -4837,O=P(NS(=O)(=O)c1ccc(Br)cc1)(Oc1ccccc1)Oc1ccccc1,0,0.38885465,5976 -4842,CC1(c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)CC1,0,0.17769754,17608 -4853,CCS(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.24300662,12812 -4866,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,0,0.38262495,6182 -4874,CCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.09165367,22994 -4899,CCCc1cc(O)c2c(C)cc(=O)oc2c1,0,0.3934456,5865 -4927,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.11900569,21740 -4929,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,0,0.07693148,23404 -4962,CCOC(=O)Cn1cc(C=O)c2ccccc21,0,0.4246013,4973 -4972,O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCOCC1,0,0.16355601,18716 -4977,Cc1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.18989377,16655 -5011,COC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.30861628,9062 -5025,Cc1nc(-c2ccc(O)c(O)c2)cs1,0,0.45326108,4222 -5049,COc1ccc(NC(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1,0,0.2631418,11549 -5094,Cc1nc2ccc(-c3nc4ccccc4o3)cc2[nH]1,0,0.71066755,676 -5119,Cc1cc(-c2ccccc2)n2nc(C)c(C#N)c2n1,0,0.52165776,2759 -5130,CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1,0,0.2965156,9679 -5158,CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1,0,0.32942867,8164 -5162,COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1,0,0.403568,5543 -5164,Cc1nc(N(C)Cc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.28576112,10262 -5166,N#Cc1ccc(Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1,0,0.60895586,1555 -5173,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C(C)C)s3)n2)cc1OC,0,0.21129288,15061 -5214,CC(=O)Oc1ccc2nc(-c3cccs3)oc(=O)c2c1,0,0.4188288,5128 -5243,CC(C)(C)S(=O)(=O)c1nc2ccccc2s1,0,0.28681213,10196 -5266,CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12,0,0.0716713,23514 -5278,CC(=O)CSc1nc2ccccc2s1,0,0.23919438,13052 -5286,COc1ccc(Cc2nn[nH]n2)cc1,0,0.2082536,15300 -5291,CCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.30842236,9075 -5297,O=C(NCC1CCCO1)c1ccccc1,0,0.18189575,17301 -5304,O=C(Nc1ccccc1F)c1cccnc1,0,0.25917628,11765 -5308,CCOC(=O)c1sc(=S)n(C)c1C,0,0.23821582,13114 -5314,Cc1ccccc1C(=O)Nc1ccccn1,0,0.29211566,9896 -5317,Fc1ccccc1-n1[nH]nnc1=S,0,0.16160852,18861 -5339,O=C(Nc1ccc(Cl)cn1)c1ccccc1F,1,0.37115023,6591 -5340,O=C(c1ccccc1)N1CCSC1=S,0,0.29089272,9959 -5343,COc1ccc(NC2C=CS(=O)(=O)C2)cc1,0,0.21150832,15042 -5344,O=C(c1ccc(Br)cc1)N1CCCC1,0,0.21939601,14488 -5363,CCCSc1nc(C)cc(C)c1C(N)=O,0,0.2684789,11237 -5370,CCCCC1(CCCC)C(=O)NC(=Nc2cccc(C)c2)NC1=O,0,0.30415913,9267 -5377,C=CCN1C(=O)CN=C1Nc1ccccc1,0,0.2281622,13819 -5391,CC1CCCCN1C(=O)CSc1nnc(CSc2ncccn2)n1C,0,0.11646266,21874 -5400,C=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1,0,0.13878585,20518 -5417,CC(CC(=O)NC1CCCC1)c1ccccc1,0,0.19771379,16052 -5430,Nc1cc(N)nc(SCC(=O)c2ccccc2)n1,0,0.39769152,5734 -5444,Cc1cccc(NCCNc2cccc(C)c2)c1,0,0.3456312,7510 -5456,CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1,0,0.16977024,18216 -5471,Cc1ccc(-c2nnc(SCC(C)C)n2C)cc1,0,0.17233184,18029 -5478,Cc1cc(F)ccc1NCc1cccnc1,0,0.3109389,8958 -5482,Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C,1,0.48660687,3452 -5490,CCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,0,0.23426893,13416 -5511,CCc1cc2c(-n3nc(C)cc3C)ncnc2s1,0,0.35131595,7280 -5531,Cc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1,0,0.2363922,13252 -5532,CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1,0,0.23747507,13172 -5537,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.26436433,11484 -5540,Cc1sc2ncnc(N3CCCCC3)c2c1C,0,0.37261504,6537 -5548,COc1ccc(CNC(=O)c2cnccn2)cc1,0,0.2119462,15015 -5561,CC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1C,0,0.4048513,5502 -5565,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1coc2ccccc2c1=O,0,0.30696443,9141 -5576,O=C(CN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.17566057,17770 -5582,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccccc1,0,0.25745305,11870 -5604,Cc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.3420628,7660 -5619,CCCCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C(N)=O,0,0.43933693,4582 -5620,COc1ccc(-c2nnc(-c3cc4ccccc4oc3=O)o2)cc1,0,0.6288758,1333 -5626,CCc1nc2sc(C#N)c(N)c2c2c1CCCC2,0,0.6931364,781 -5639,Cc1ccc(-c2nc3ccccn3c2NC(=O)c2ccco2)cc1,0,0.42080584,5072 -5654,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1,0,0.31805688,8653 -5670,Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C,0,0.3508157,7293 -5680,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCOCC1,0,0.12165317,21584 -5692,NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1,0,0.24058163,12968 -5729,CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.10298434,22560 -5736,CNc1nnc(-c2ccc(N(C)C)cc2)s1,0,0.3152852,8765 -5753,Clc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1,0,0.79646224,279 -5767,O=C(Oc1ccccc1)c1ccc2nsnc2c1,0,0.4709702,3792 -5779,CCOC(=O)C1C(=O)C(C(C)=O)C(=O)CC1CC(C)SCC,0,0.19115755,16550 -5818,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)cc3)C2=O)C1,0,0.1586438,19090 -5834,c1ccc2[nH]c(CN3CCCCC3)nc2c1,0,0.20377254,15614 -5838,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccccc1F,0,0.13164249,20984 -5894,CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11790454,21794 -5900,COC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1,0,0.16694874,18427 -5922,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1,0,0.23969969,13023 -5935,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccco1,0,0.29265043,9863 -5988,O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CCCO1,0,0.3046304,9250 -5994,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1,1,0.27777544,10696 -6025,COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2C)cc1,0,0.1773753,17642 -6032,c1ccc(CNc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.17850499,17545 -6037,COC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1Cl)C(F)(F)F,0,0.30299926,9338 -6046,CC(=O)NCCOc1cccc2cccnc12,0,0.38847378,5995 -6070,COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.44571626,4403 -6113,CCCCC(=O)NC(=S)NNC(=O)CC#N,0,0.3404466,7728 -6115,Clc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1,0,0.24960135,12368 -6120,Cc1cccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)c1,0,0.18705535,16904 -6125,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1,0,0.05685012,23682 -6132,COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.2240806,14134 -6157,CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O,0,0.21064423,15112 -6173,CC1(C)C2([N+](=O)[O-])CNCC1([N+](=O)[O-])CNC2,0,0.34460354,7548 -6189,COc1cc(NC(=O)c2ccccc2)c(OC)cc1Cl,0,0.41249812,5295 -6190,CC1(C)C2([N+](=O)[O-])CN(CCO)CC1([N+](=O)[O-])CN(CCO)C2,0,0.39031073,5939 -6244,CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1,0,0.17405336,17901 -6262,Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1,0,0.42732367,4909 -6279,CC1=NC(=O)C(N=Nc2ccccc2)N1c1ccccc1,0,0.4233091,5001 -6286,Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.16501546,18566 -6300,COc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1,0,0.11951363,21706 -6308,O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1,0,0.20780012,15342 -6311,O=C(NCC1COc2ccccc2O1)c1cc2ccccc2o1,0,0.29014984,10000 -6318,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccco2)c1C#N,0,0.20542003,15505 -6338,CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1,0,0.1154815,21920 -6344,COc1ccc(NC(=O)CSc2ccccc2)c(OC)c1,0,0.1865816,16943 -6365,COC(=O)CSc1nc(NC(C)=O)nc(C)c1Br,0,0.18366055,17156 -6369,O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.5528735,2288 -6378,CCNC(=O)OCC(CC)NC(=O)OCC(C)C,0,0.20195737,15768 -6388,COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC,0,0.09425447,22908 -6402,O=C(c1ccccc1)N1CCc2ccccc21,0,0.3138286,8831 -6419,c1ccc2c(c1)c1ccccc1n2CN1CCOCC1,0,0.33252102,8038 -6432,COc1ccccc1CCNC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.17991564,17447 -6442,Nc1ccc(-n2nncc2-c2ccccc2)cc1,0,0.33805087,7811 -6463,CCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.45536038,4161 -6530,COc1ccc(C(=O)Nc2cccnc2)cc1OC,0,0.20632036,15442 -6546,COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1ccc(OC)cc1OC,0,0.1311336,21022 -6552,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1,0,0.07098656,23522 -6568,CC1=C(C(=O)OC(C)C)C(c2ccc(C)o2)NC(=O)N1,0,0.2928537,9855 -6581,CN(C)CCCNC1=CC(=O)OC12CCCCC2,0,0.3855767,6094 -6592,O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1,0,0.54951614,2340 -6617,CCCCS(=O)(=O)C1CCS(=O)(=O)C1,0,0.25085807,12274 -6646,CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.1446061,20114 -6655,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.13794202,20570 -6660,COCn1c(COc2ccc3ccccc3c2)nc2ccccc21,0,0.5135965,2911 -6663,CCOC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.1539584,19465 -6677,COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.15092307,19679 -6684,Cc1cccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c1C,0,0.12135406,21600 -6775,Cc1cccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)c1,0,0.18778436,16832 -6784,CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1,0,0.15581903,19323 -6807,O=C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.4174476,5155 -6845,CN(C)C(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2,0,0.28149575,10486 -6853,CNC(=O)c1ccccc1NC(=O)c1ccco1,0,0.17914616,17506 -6857,Cc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1,0,0.24809417,12478 -6872,CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.32094124,8534 -6873,Cc1cc(C(C)(C)C)oc1C(=O)NCCCNC(=O)c1oc(C(C)(C)C)cc1C,0,0.36067766,6952 -6883,Cc1ccc(OCCn2cc(C#N)c3ccccc32)cc1,0,0.5284456,2671 -6884,Cn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21,0,0.29445475,9775 -6904,Cc1ccc(CSc2nc3ncccc3[nH]2)cc1,0,0.27522498,10838 -6910,CC(C)OC(=O)CC12CN(C)CC(CC(=O)OC(C)C)(CN(C)C1)C2=O,0,0.1603484,18974 -6920,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCSCC1,0,0.13251914,20915 -6928,C=CCOc1ccc(CNc2nccs2)cc1OC,0,0.174034,17905 -6939,Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1C,0,0.120430045,21658 -6951,COc1ccccc1C1(O)CCN(C(=O)c2cccs2)CC1,0,0.30041614,9478 -6954,CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1,0,0.34336743,7603 -6987,CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)Nc2ccc(F)cc2F)CC1,0,0.21034075,15141 -7002,COC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.31137437,8931 -7031,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)Nc2ccc(NC(C)=O)cc2)C1,0,0.25957516,11742 -7032,COc1cccc(OC)c1C(=O)Nc1cc(C)on1,0,0.24919324,12400 -7048,Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1,0,0.26397282,11506 -7051,CCc1nc(NCCCCCO)c2nnn(Cc3ccccc3F)c2n1,0,0.26218626,11598 -7068,Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1,0,0.6370981,1244 -7074,CCn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.8029781,257 -7077,Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1,0,0.3892163,5963 -7083,CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2,1,0.54852426,2355 -7094,CCC(C)OC(=O)C1=C(C)OC23OC(N)=C(C#N)C12C(=O)c1ccccc13,0,0.5716269,2020 -7111,CC(C)N1CC(C(=O)Nc2ccccc2)CC1=O,0,0.21008834,15154 -7123,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccnc1,0,0.17811729,17578 -7126,O=C(Cn1nnc2ccccc21)OCC(=O)c1ccccc1,0,0.11733508,21828 -7137,CNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.3141604,8812 -7145,COc1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1,0,0.29107693,9947 -7155,Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1C,0,0.17819701,17569 -7167,COc1ccccc1Nc1ncnc2ccc(C)cc12,0,0.6737811,922 -7171,Clc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.40930712,5378 -7192,O=C(NCC1CCCO1)Nc1ccc(Cl)cc1,0,0.1922888,16467 -7193,CC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1,0,0.626996,1353 -7196,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccnc1Cl,0,0.39522836,5815 -7207,CCCn1c(Cc2ccccc2)n[nH]c1=S,0,0.1562225,19299 -7210,CC(C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.15193772,19605 -7219,Cc1occc1C(=O)NCc1ccccc1,0,0.21730614,14632 -7232,COc1ccccc1NC(=O)CC1COc2ccccc2O1,0,0.21141201,15050 -7240,C=CCNc1nc(-c2ccc(Cl)cc2)cs1,0,0.2988055,9564 -7283,CCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12,0,0.17115942,18125 -7307,COc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1,0,0.20702703,15398 -7309,O=C(Nc1ccccc1)N1CCCc2ccccc21,0,0.2892703,10053 -7315,Cc1nccn1CC(O)COc1ccccc1,0,0.14017098,20424 -7327,CC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl,0,0.12629834,21322 -7330,Cc1cccc2c1N(CCCOc1ccccc1)C(=O)C2=O,0,0.6035985,1614 -7336,CC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.2578337,11849 -7383,CN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C,0,0.17822069,17567 -7396,Cc1ccccc1OCCn1c(=O)sc2ccccc21,0,0.31735075,8686 -7437,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)s1,0,0.2571157,11892 -7438,CCN=C1SC(CC(=O)NCC)C(=O)N1CC,0,0.116830744,21857 -7440,CCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.059572313,23662 -7448,COc1ccc(CCNCc2ccc(F)cc2)cc1OC,0,0.31141162,8930 -7474,COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.6344475,1274 -7490,N#CCSc1ncccc1-c1nc2ccccc2[nH]1,0,0.5799336,1915 -7503,Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1,0,0.71576774,641 -7521,CC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,0,0.49988416,3160 -7525,Fc1ccc2c(c1)nnn2C1CCN(Cc2c(Cl)cccc2Cl)CC1,0,0.3745253,6465 -7529,CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,0,0.58729744,1825 -7551,O=C1CCC([N+](=O)[O-])C(c2ccccc2Cl)N1,0,0.27641115,10765 -7573,Cc1ccc(OCCCC(=O)Nc2nccs2)cc1,0,0.23136045,13587 -7577,Cc1cccc(N2C(=O)c3cccnc3C2=O)c1,0,0.39886868,5689 -7581,COc1ccc(C(=O)n2cnnc2N)cc1,0,0.16296402,18754 -7592,Cc1cccc(OCC(=O)O/N=C(\N)c2ccccn2)c1C,0,0.22630037,13966 -7593,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.25572243,11968 -7595,C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1,0,0.27130774,11075 -7628,CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CC1CCCO1,0,0.08714209,23136 -7673,Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1,0,0.35750055,7071 -7693,Cc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2553825,11994 -7720,CSc1nc(C)cc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1,0,0.39354697,5864 -7727,Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.28780857,10145 -7761,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.22531183,14040 -7784,N#CCCCSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.096941896,22806 -7786,CCC(=O)c1ccc(N2CCCC2)c(F)c1,0,0.23843946,13093 -7826,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.2072084,15388 -7854,O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2cc(Cl)ccc2o1,0,0.7516346,482 -7858,Cc1sc2ncnc(Nc3ccccc3)c2c1C,0,0.6196369,1438 -7891,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccnc1,0,0.49087936,3354 -7901,COCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.16929993,18241 -7904,CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1,0,0.38218802,6197 -7927,NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.21980472,14462 -7930,NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.107181676,22352 -7936,Cc1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1,0,0.21524766,14789 -7955,Cc1cccc(NC(=O)CSc2nnnn2C)n1,0,0.1494117,19778 -7965,COc1ccc(OC)c(N2CC(O)=C(c3nc4ccccc4s3)C2=N)c1,0,0.59959537,1670 -7996,CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.39812458,5717 -7998,Cc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1C,0,0.44281596,4498 -8006,CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(OC)cc2)cc1OC,0,0.45797145,4086 -8025,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.50760394,3019 -8082,CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1,0,0.1300879,21091 -8087,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1OC,0,0.16769528,18365 -8091,CCCc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1,0,0.08311139,23258 -8095,CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1,0,0.12670143,21295 -8102,Cc1ccccc1Cn1c(C(=O)OC(C)C)cc2c1ccn2C,0,0.23153956,13578 -8118,Nc1nnc(CCOc2ccccc2Cl)s1,0,0.31502864,8778 -8127,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]c1=O,0,0.29100597,9950 -8135,CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.27326885,10947 -8139,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.25091416,12269 -8149,COc1ccc(NC(=O)C2CCCN(C)C2)cc1OCC(C)C,0,0.34371325,7586 -8165,O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2Oc2nc3ccccc3nc21,0,0.86582065,127 -8212,Cc1ccc(S(=O)(=O)CC(=O)NC(C)(C)C)cc1,0,0.32616758,8300 -8224,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.22988705,13686 -8231,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1)C(F)(F)F,0,0.25154707,12233 -8270,CCCCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1,0,0.1807345,17380 -8283,CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.24207297,12858 -8284,O=C(CN1CCN(c2ncccn2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21,0,0.32319123,8428 -8309,O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1Cl,0,0.4712098,3784 -8315,CN(C(=O)c1nn(C)cc1Br)C12CC3CC(CC(C3)C1)C2,0,0.22934239,13731 -8369,CCCCCn1nc(C)c2c(C)cc(=O)[nH]c21,0,0.37036496,6619 -8378,CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1,0,0.31745955,8682 -8379,Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C,0,0.72911423,574 -8402,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OCC(N)=O,0,0.13317668,20876 -8403,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1,0,0.3537013,7194 -8422,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc2ccco2)cc1,0,0.5160639,2868 -8423,CN(c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1)S(C)(=O)=O,0,0.26767364,11289 -8425,CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1,0,0.19699292,16096 -8428,C=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,0,0.43393844,4741 -8451,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16913198,18258 -8455,COCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.27781996,10693 -8466,COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1F,0,0.46798006,3861 -8468,CC(C)CNC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.33864462,7787 -8503,Cn1c(=O)c(C(=Nc2ccccc2C(C)(C)C)c2nn[nH]n2)c(O)c2ccccc21,0,0.46947488,3831 -8537,CC(CC(C)C(=O)Nc1ccccc1C(C)(C)C)C(=O)O,0,0.22504939,14060 -8580,Cc1c(Cl)c(C(=O)NC2CCCC2)nn1C,0,0.2130266,14947 -8589,Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,0,0.44216788,4516 -8605,CCc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,0,0.3800217,6279 -8609,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3)C(=S)N2C(=O)c2ccc(Cl)cc2)cc1,0,0.5969938,1704 -8614,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,0,0.21329267,14925 -8616,Cc1ccc(C)c(N(Cc2ccccc2F)S(C)(=O)=O)c1,0,0.3770086,6376 -8632,Cc1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1,0,0.27177688,11041 -8655,Cc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C,0,0.46615943,3894 -8663,CCCCCCC(=O)Nc1nnc(CC)s1,0,0.21108527,15076 -8669,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)n1,0,0.36834908,6684 -8673,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1,0,0.73624074,551 -8676,O=S(=O)(NCCc1ccccc1)c1ccccc1,0,0.32292825,8437 -8689,Cc1cc(Cl)c(S(=O)(=O)N(C)C)cc1OCC(N)=O,0,0.1511161,19664 -8690,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)c(Cl)c1,0,0.17985228,17449 -8696,O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1,0,0.08918782,23083 -8706,CCCCOC(=O)Nc1ccc(C(C)C)cc1,0,0.24542336,12642 -8707,COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC,1,0.62619686,1366 -8728,CC(=O)Nc1cccc(OCC(O)Cn2c(C)nc3ccccc32)c1,0,0.20820956,15306 -8735,CCn1ncc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C,0,0.18131754,17345 -8772,CC(=O)Nc1cccc2c1C(=O)N(c1ccc(C)cc1)C2=O,0,0.4513466,4280 -8776,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C,0,0.27250218,10998 -8778,CNC(=O)CSCc1c(F)cccc1Cl,0,0.092109695,22973 -8790,COC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1,0,0.12920886,21142 -8805,Cc1sc(NC(=O)C2CCCO2)c(C(N)=O)c1C,0,0.20759314,15362 -8818,O=C1CCCN1c1cccc(Br)c1,0,0.235741,13302 -8821,C=CCSc1nc2sc(C)c(C)c2c(=O)n1CC=C,0,0.5470211,2374 -8852,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1cccc(Br)c1,0,0.43428603,4732 -8865,Cc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1,0,0.6098732,1546 -8918,CCSc1nc2ccccc2n1Cc1ccccc1F,0,0.31383252,8829 -8923,CCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.22920713,13740 -8933,Cc1nn(Cc2cccc(C(=O)NCC(C)C)c2)c(C)c1Br,0,0.30715466,9128 -8951,COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.2435582,12777 -8962,Cc1ccc(-c2csc(SCC(=O)Nc3cc(C)on3)n2)cc1,0,0.18833199,16782 -8965,CCOC(=O)COc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OC,0,0.24675979,12570 -8974,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,0,0.6243948,1392 -8979,CSc1nnc(COc2ccc(C)cc2)n1N,0,0.1746159,17859 -8999,CCCN(CCC)C(=O)c1ccccc1C(=O)N(CCC)CCC,0,0.16355184,18717 -9023,O=C(Nc1ccccn1)c1ccc(COc2ccccc2Cl)o1,0,0.32163852,8500 -9025,Cc1c(N=C/C=C2/N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,0,0.3426013,7636 -9053,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.21055743,15121 -9086,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.095111094,22879 -9098,COc1cc2[nH]ccc(=O)c2cc1OC,0,0.40268567,5566 -9110,COc1cc(CCN2C(=O)N[C@@H](c3cccc(C(F)(F)F)c3)C(C(C)=O)=C2C)cc(OC)c1OC,0,0.30387884,9284 -9125,COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1,0,0.20673925,15412 -9129,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C)c3)CC2)cc1,0,0.18396895,17134 -9137,CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.37198865,6561 -9140,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.22301573,14211 -9142,COc1ccc(NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1,0,0.75867695,444 -9158,Cc1ccccc1NC(=O)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.17191716,18063 -9162,COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.37263617,6536 -9163,CCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.16131055,18891 -9200,Cc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1,0,0.18047552,17402 -9201,O=C(Nc1ccccc1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.23177727,13566 -9233,COc1ccc(Br)c2oc(SC)cc(=O)c12,0,0.51491135,2893 -9241,COc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1,0,0.6466537,1154 -9249,C[C@@H]1CC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.12371346,21474 -9253,Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2=O)c1,0,0.43304268,4763 -9255,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1,0,0.36271128,6874 -9289,COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1,0,0.5206374,2779 -9294,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)C(C)C)CC2)cc1,0,0.25885218,11784 -9295,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)C(C)C)CC2)cc1,0,0.27800333,10681 -9302,Cc1ccc(NC(=O)OCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1,0,0.14800754,19872 -9327,CNc1ccccc1C(=O)OCC(=O)c1ccccc1,0,0.18504268,17037 -9339,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](O)C2=O,1,0.6372312,1241 -9343,Cc1ccc(-c2cccc(C(=O)NCc3ccccc3)n2)c2ccccc12,1,0.55380684,2279 -9366,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O,0,0.09894905,22722 -9382,O=c1cc(-c2ccccc2)[nH]c2cc(Cl)ccc12,1,0.6707227,952 -9395,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.37336805,6504 -9416,C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.17940164,17490 -9421,C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.049580283,23727 -9423,O=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.20290177,15699 -9428,C[C@H]1CCC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.049580283,23728 -9470,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.10095849,22653 -9475,C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O,0,0.29093087,9954 -9502,CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O,0,0.44640905,4382 -9515,COc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.2534796,12114 -9523,O=c1cc2c(nn1Cc1ccc(Cl)cc1)-c1ccccc1CC2,0,0.5310564,2624 -9528,COc1ccc(NC(=O)c2csc(Cc3ccccc3)n2)cc1,0,0.46894395,3843 -9531,Cn1nc(-c2ccccc2)c(-c2nc(-c3ccccc3Cl)no2)c1Cl,0,0.35136488,7277 -9539,CC(C)(C)C(=O)Nc1ccc(N2CCCC2)cc1,0,0.23498318,13365 -9541,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.48421794,3497 -9546,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1,0,0.34507468,7532 -9562,Nc1c(-c2ccc(F)cc2)cnn1C1CCS(=O)(=O)C1,0,0.22026515,14424 -9565,Nc1c(-c2ccccc2)cnn1C1CCS(=O)(=O)C1,0,0.287167,10178 -9574,COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)c1,0,0.20250176,15729 -9608,Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2,0,0.58916515,1803 -9609,CCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.40477428,5503 -9610,Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1,0,0.5810187,1901 -9617,COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1,0,0.6556678,1069 -9623,N#C/C(=C\c1ccccc1)c1n[nH]c(Cn2cncn2)n1,0,0.39746845,5749 -9630,C=CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.22956415,13713 -9631,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(F)cc2)n1,0,0.4291129,4862 -9649,COc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1,0,0.14653768,19983 -9655,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,0,0.15052423,19705 -9669,O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1,0,0.53705186,2526 -9673,Cc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1,0,0.56620824,2088 -9726,NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.32843724,8205 -9756,Cc1ccc(NC(=O)CC(C)N2CCCC2)cc1,0,0.20339364,15655 -9759,CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2Cl)c(=O)c1C#N,0,0.7238543,604 -9766,CCCCC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.1393929,20486 -9774,Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C,0,0.6251861,1380 -9790,Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1,0,0.12910943,21151 -9797,CNc1c([N+](=O)[O-])ncn1C,0,0.31649813,8719 -9810,CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.45067593,4287 -9811,CCCCn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.45269918,4241 -9849,CCOc1ccccc1OCCn1ncc2ccc(OC)c(OC)c2c1=O,0,0.33469018,7944 -9885,[O-]C1=N/[N+](=C/c2ccc(Cl)cc2)CC1,0,0.4569777,4116 -9888,N#Cc1cnn2c(-c3ccccc3)ccnc12,0,0.35874116,7022 -9914,N/C(COc1ccccc1)=N\NC(=O)c1cccnc1Oc1ccccc1,0,0.47360727,3723 -9930,COc1cccc(CN2C(=O)Nc3ccccc3C(=O)N2C(C)(C)C)c1,0,0.49328887,3304 -9938,Cc1ccc(/C=N/NC(=O)Cn2cncn2)cc1,0,0.3637708,6841 -9939,Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl,0,0.814766,233 -9944,CN1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)N(C)C1=O,0,0.37029088,6622 -9951,O=C(O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.18666832,16936 -9976,CCCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)c1,0,0.8181332,223 -9988,COc1cc(C)nc(N(C)C(C)=O)n1,0,0.23518984,13347 -9997,O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1,0,0.49568653,3260 -10011,N#C/C(=N/O)c1nc(-c2ccc(F)cc2)cs1,0,0.24515104,12662 -10015,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1,0,0.459896,4051 -10018,CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.38324508,6163 -10026,COc1ccc(/C(C)=N/NC(=O)c2nc(C)cc(C)n2)cc1,0,0.61254084,1514 -10061,COc1ccc(-c2cc(C#N)nc(N3CCN(C)CC3)n2)cc1,0,0.5042768,3073 -10096,COc1ccccc1N=NC1=C(O)CC(C)(C)CC1=O,0,0.20034571,15886 -10110,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2cc(C)c(C)cc21,0,0.39423832,5844 -10111,COC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F,0,0.18713713,16898 -10123,CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C,1,0.16172057,18856 -10128,Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4)=NO3)ccc12,1,0.66606694,977 -10144,CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1,0,0.30499676,9234 -10150,O=C1/C(=C/c2ccc(F)c(F)c2)CSc2sccc21,0,0.63258535,1292 -10153,N#CC1=C(Nc2ccccc2)SC=C(c2ccc(Br)cc2)N=C1N1CCOCC1,0,0.6315982,1308 -10160,COc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1,0,0.61924154,1442 -10182,O=C(NCCOc1ccccc1)c1ccccc1,0,0.3384454,7795 -10184,CCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.32172015,8496 -10190,CN(C)c1nc(N)nc(CSc2nnnn2-c2ccccc2)n1,0,0.3647179,6816 -10192,c1ccc(OCc2nc(-c3cccs3)no2)cc1,0,0.2756289,10815 -10241,CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,0,0.20326988,15667 -10246,COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.4614897,4015 -10257,CSc1nccc(-c2cc(Cl)sc2Cl)n1,0,0.55342084,2283 -10258,N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1,0,0.52395195,2725 -10263,CC(=O)Nc1ccc(Oc2ncccn2)cc1,0,0.21574257,14756 -10276,CNC(=O)c1ccc(-c2ccccc2)s1,0,0.35081348,7294 -10309,CC(C)OCCCNC(=O)C(C)Oc1ccccc1,0,0.16092877,18926 -10331,CNC(=O)c1ccc(CNC(=O)OCC(F)(F)F)cc1,0,0.20280431,15705 -10343,CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc(F)cc2Cl)c1C#N,0,0.67766356,897 -10365,Cc1ccc(N=N/C(=C\O)C(=O)c2ccncc2)cc1,0,0.6934983,779 -10366,Cc1ccn2c(C(=O)c3ccc(Cl)cc3)cnc2c1,0,0.43255606,4776 -10375,Cc1cccc(NC(=O)c2sccc2-n2cccc2)c1C,0,0.3807823,6252 -10390,COc1cccc2c1OCC1COc3c(c(=O)n(C)c(=O)n3C)C21,0,0.25896463,11775 -10423,O=c1cc(Cl)c(-c2ccccc2)n[nH]1,0,0.34826392,7404 -10457,COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.56719726,2069 -10460,CCOC(=O)c1c(C(F)(F)F)nc2ncccn12,0,0.25070658,12286 -10466,Cc1cc(Cl)ccc1Oc1ncc(CN2CCN(c3ccccc3)CC2)s1,0,0.49821135,3188 -10483,CC(C)Nc1nc(SCC(N)=O)nc(N2CCOCC2)n1,0,0.09016473,23043 -10486,CN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(F)cc2)n1,0,0.31047028,8976 -10494,O=c1oc(-c2ccc(F)cc2)nc2ccsc12,0,0.3855621,6096 -10500,CC(NC(=O)c1ccncc1)C(C)(C)C,0,0.29005477,10006 -10512,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(Cl)cccc2Cl)n1,0,0.68079877,868 -10518,CN(C)c1cc[nH]c(=O)c1C#N,0,0.3202893,8555 -10530,CN(C)C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12,0,0.39051884,5931 -10534,CCCc1nc2ccccc2n1CCc1ccccc1,0,0.28857592,10096 -10535,CC(C)Cc1nc2ccccc2n1CCc1ccccc1,0,0.3481364,7408 -10549,Cc1cc(Cl)ccc1Oc1cccc(C(=O)/C(C#N)=C/N(C)C)c1,0,0.62044924,1429 -10556,COc1ccc(Cc2c(N)nc(N)nc2N)cc1,0,0.5104749,2973 -10562,COc1ccc(-c2noc(CN3CCCCC3)n2)cc1OC,0,0.15402927,19458 -10575,CC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1,0,0.31742185,8684 -10576,CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1,0,0.099601746,22701 -10579,O=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1,0,0.20647812,15431 -10610,CSc1cccc(NC(=O)C(C)Sc2ccc(C)cc2)c1,0,0.23387219,13444 -10627,CSc1cc(-c2ccccc2)n(Cc2ccc(Cl)cc2)c(=O)c1C#N,0,0.63029325,1318 -10629,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1F,0,0.2894176,10043 -10636,Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2C#N)c1,0,0.58222145,1885 -10640,CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,0,0.2883576,10113 -10655,CSc1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.4466316,4376 -10665,CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1,0,0.23582366,13298 -10684,C=CCNC(=S)NNC(=O)CCC(O)CCCCC,0,0.32331324,8423 -10687,CCOc1ccc(CNc2ncnc(N)n2)cc1,0,0.31712174,8694 -10699,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.47005346,3816 -10716,CC(C)COc1ccc(Cc2cnc(N)nc2N)cc1,0,0.48762915,3427 -10731,CCN1CCC(C(N)=O)CC1,0,0.25542346,11986 -10734,CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.37535742,6434 -10786,CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1,0,0.40971655,5368 -10794,O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1,0,0.3256884,8325 -10800,CCCCN(CCCC)Cc1cc2ccccc2c2c1COC2,0,0.5281834,2673 -10826,Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1,0,0.23672147,13230 -10828,O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.50569123,3051 -10833,OC1CCCCC1N1CCC(c2ccccc2)CC1,0,0.20995782,15162 -10834,OC1CCCCC1N1CCC(c2ccccc2)CC1,0,0.20995782,15163 -10849,CCOc1ccc(C(=S)N2CCCC2)cc1,0,0.22409506,14133 -10851,O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1,0,0.4316132,4807 -10868,CN(C)S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.22789325,13849 -10883,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CS(=O)C2,0,0.37341586,6501 -10886,COCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3OC)cc2C1=O,0,0.24790198,12493 -10889,Fc1ccc(Cn2cnc3ccccc32)cc1,0,0.3092403,9033 -10914,COc1ccc(C(C)n2c(C)c3c(C)nnc(C)c3c2C)cc1,0,0.51705456,2843 -10919,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3c(C)c(C)cc1c32,0,0.29272905,9858 -10921,O=c1cc(O)c(-c2ccccc2Cl)c(Cl)[nH]1,0,0.5917769,1769 -10931,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.29213923,9893 -10949,Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.36977115,6636 -10959,O=c1cc2c(nn1Cc1c(Cl)cccc1Cl)-c1ccccc1CC2,0,0.66586494,978 -10968,O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1,0,0.6314459,1309 -10989,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1ccc(Cl)cc1,0,0.2356325,13310 -11002,Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1C,0,0.39876777,5695 -11023,COCc1[nH][nH]c(=O)c1C=Nc1ccc(Cl)cc1,0,0.43896028,4593 -11024,CCOC(=O)c1ccc(NCc2ccncc2)cc1,0,0.2269475,13917 -11039,CCOc1ccc2nc(NC(=S)N(C)C)sc2c1,0,0.41736802,5157 -11072,Cc1cc(Nc2ccccc2)n(C(=O)c2ccccc2)n1,0,0.38023633,6269 -11084,CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1cc(C)on1)C(F)(F)F,0,0.18590711,16988 -11087,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1,0,0.3010974,9428 -11101,COc1ccccc1N1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1,0,0.0985193,22734 -11107,CCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.26206216,11604 -11132,CC(C)(C)c1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.34170035,7674 -11157,CCc1cccc(NC(=O)COc2ccccc2)c1,0,0.17497353,17829 -11171,Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,0,0.2523797,12186 -11205,CC(C)CN(/C=N/c1sc2c(c1C#N)CCCCC2)CC(C)C,0,0.26783478,11278 -11209,CCCCNc1nc(CC)c2c(c1C#N)CCCC2,0,0.47041908,3808 -11216,NS(=O)(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1,0,0.3601463,6975 -11218,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.26155168,11630 -11225,CCCCC(Nc1ncnc2ccccc12)C(=O)O,0,0.21770316,14610 -11230,Cc1cccnc1N(C(=O)Nc1cccc(Cl)c1)C1=NCC(C)(C)S1,0,0.23234083,13530 -11243,CSc1nc2c(c(C(F)(F)F)n1)CC(C)CC2,0,0.30733278,9119 -11254,CCCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1,0,0.2306133,13641 -11259,NC(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.1737489,17929 -11269,CCCCCc1nnc(NC(=O)C(=O)OCC)s1,0,0.21756433,14616 -11285,CCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1,0,0.26421857,11491 -11291,CCOC(=O)C1(P(=O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCC1,0,0.32361987,8413 -11326,Cc1cc(N(CCO)CCO)nc(-n2nc(C)cc2C)n1,0,0.29241946,9879 -11334,CCOC(=O)c1cnc(-c2ccccc2)nc1N(C)C,0,0.22325636,14196 -11344,CC(C)CCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.16056584,18957 -11363,CCc1ccc(CC2(O)CC(C)N(C)CC2C)cc1,0,0.24962586,12365 -11366,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccc(Cl)cc4)n3)cc2)cc1,0,0.30959228,9012 -11405,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)cc1,1,0.31051606,8974 -11406,CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1,0,0.1541674,19453 -11423,CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1cccc(Br)c1,0,0.23014039,13671 -11427,Cc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1,0,0.6063821,1580 -11435,O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.091936916,22981 -11448,CC1(C)OC(=O)C(=NNc2ccc(Br)cc2)C(=O)O1,0,0.48694426,3443 -11449,COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1OC,0,0.35699758,7093 -11496,CC(=O)SC(C)CC(=O)NCc1ccccc1,0,0.39653426,5770 -11516,C=CCn1c(SC(C)CC)nc(O)cc1=O,0,0.25434607,12058 -11517,C=CCn1c(SCCC)nc(O)cc1=O,0,0.23319176,13486 -11518,CCN(CC)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.21254326,14977 -11524,Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21,0,0.5470048,2375 -11538,CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1,0,0.3002875,9483 -11547,CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1,0,0.32217038,8479 -11568,CCNc1nc(Cl)nc(N(NC(C)=O)C(C)CC)n1,0,0.27433732,10882 -11569,CC12CC3(C)CC(C)(C1)CC(C(=O)Nc1nn[nH]n1)(C2)C3,0,0.13762407,20588 -11596,COc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1,0,0.6542642,1080 -11597,CCOc1ccc2c(=O)c(Oc3ccccc3OCC)coc2c1,0,0.41553444,5201 -11600,CCN(CC)C(=O)Cn1c(=O)n(C)c2ccccc21,0,0.15742289,19204 -11610,N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Cl,0,0.35759467,7066 -11623,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.14660175,19978 -11630,COc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,0,0.3015744,9404 -11633,CCCc1nc(SCc2ccccc2Cl)n[nH]1,0,0.34223202,7649 -11634,COc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)NC(=S)N2)cc1,1,0.7910193,306 -11639,CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1C,0,0.26826647,11255 -11656,COc1cc2c(cc1O)CCN(C(=O)c1ccco1)C2C,0,0.41023144,5355 -11674,O=S(=O)(/N=C(/Sc1ccccc1)c1ccccc1)c1ccccc1,0,0.2489325,12417 -11690,Cc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.22447202,14103 -11691,COc1ccc(OCCSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1,0,0.17272598,18001 -11695,CC1C/C(=N/O)C(C)CN1,0,0.30341828,9309 -11709,CCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.13616054,20694 -11718,CC(=O)OC(C)(C)C#CCN1CCCC1,0,0.23349963,13465 -11735,CC(=O)Nc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)n2C)cc1,0,0.45322543,4224 -11740,CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2)C1=O,0,0.29769087,9619 -11744,COc1cc(Br)cc2cc(C(=O)NCC3CCCO3)c(=O)oc12,0,0.3496806,7341 -11755,CC(C)Oc1ccc(NC(=O)CCC(=O)O)cc1,0,0.11053619,22185 -11756,COc1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1,0,0.39697406,5760 -11759,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.11284349,22054 -11764,O=C(COc1ccccc1)NCc1ccccc1,0,0.23613115,13274 -11767,COCP(=O)(c1ccccc1)c1ccccc1,0,0.28630653,10227 -11795,COCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.19207075,16483 -11804,CCN(CC)c1nc(OCCNC(=O)Nc2ccccc2)nc(N(CC)CC)n1,0,0.39337158,5867 -11806,c1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.41773707,5150 -11876,Cn1c(=O)c2cn(-c3ccccc3)cc2n(C)c1=O,0,0.23550095,13328 -11889,CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1,0,0.30781963,9096 -11894,O=c1c(O)c(-c2cccs2)oc2ccc(Cl)cc12,0,0.68220633,856 -11906,CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-],0,0.31129843,8938 -11910,COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.13739216,20605 -11935,Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O,0,0.21670228,14677 -11941,O=C1C2(c3ccccc3)CN(CCO)CC1(c1ccccc1)CN(CCO)C2,0,0.20131049,15823 -11965,COc1cc(C)nc2nc(SCc3ccccc3)nn12,0,0.28476945,10314 -11979,CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1,1,0.3303355,8124 -12004,COc1ccc(-n2nc(C(=O)NCc3ccco3)c3ccccc3c2=O)cc1,0,0.25778034,11852 -12009,CCN(CC)CCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,0,0.5435074,2421 -12019,Cc1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.24537426,12649 -12024,CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.24354261,12778 -12039,COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)ccc2OC)c1,0,0.48950866,3383 -12041,CCn1cnc2cc(NCc3ccc(OC)cc3)ccc21,0,0.54762477,2367 -12047,CCN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.5150341,2886 -12076,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1cccnc1,0,0.23653711,13241 -12080,N=c1c2c3c(sc2ncn1CCCO)CCCC3,0,0.37919366,6306 -12086,Cn1c2c(c(=O)n(C)c1=O)C1c3cc(Cl)ccc3OCC1CO2,0,0.30854592,9066 -12115,Cc1ccc(C(=O)NCc2ccco2)cc1Br,0,0.24742523,12526 -12133,CCOc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1,0,0.36118057,6935 -12137,CS(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C1CCCCC1,0,0.20781788,15341 -12139,Cc1cc(Cl)c(S(=O)(=O)NCc2ccccc2)cc1OCC(N)=O,0,0.21784095,14599 -12140,Cc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.23747692,13170 -12152,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.19212908,16478 -12157,CC(C)(C)NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.25616732,11945 -12194,CCOP(=O)(Nc1cccc2ccccc12)OCC,0,0.37412596,6474 -12241,Cc1ccc(CS/C(Nc2ccccc2C)=C(\C#N)C(=O)NCc2ccco2)c(C)c1,0,0.4885587,3406 -12244,CCOC(=O)CCCc1c[nH]c2ccccc12,0,0.22254992,14252 -12250,CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.28021732,10556 -12294,C=CCc1ccc(OCC(O)CO)c(OC)c1,0,0.20298892,15692 -12306,CCC(C)(c1ccc(C=O)s1)c1ccc(C=O)s1,0,0.5538508,2277 -12333,CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1,0,0.22984992,13692 -12344,COc1cccc(OCCCN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.26884413,11210 -12368,COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1,0,0.47352147,3728 -12375,Cn1cnnc1SCc1cccc(Br)c1,0,0.1359204,20715 -12382,Cn1ccs/c1=N\S(=O)(=O)c1ccc(Br)cc1,0,0.42604822,4940 -12389,Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2,0,0.58748466,1820 -12391,O=c1c2ccccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccc1F,0,0.29192105,9907 -12403,CC(C)(C)C(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.17555976,17777 -12429,CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1,0,0.1828152,17214 -12481,COc1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.5559275,2236 -12559,CCCCN(CC)S(=O)(=O)c1ccccc1,0,0.23231457,13531 -12564,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCC2(CC1)OCCO2,0,0.27232206,11004 -12575,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.30961934,9010 -12589,CCCCn1c(NC(=O)C2CCCCC2)nc2ccccc21,0,0.20791467,15330 -12590,O=C(CSc1ccccc1)N1CCc2ccccc21,0,0.19373362,16333 -12594,CC1(C)N=C(SCC(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.33226344,8050 -12596,CCCC/C(=N\O)c1c[nH]c2ccccc12,0,0.40134254,5606 -12631,O=C(O)CCCCNCc1ccccc1,0,0.19199736,16492 -12642,COc1ccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc1,0,0.4784836,3622 -12649,CC(C)Cn1cnc2c(=O)oc3ccccc3c21,0,0.3459164,7497 -12655,COc1ccccc1NC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1,0,0.5654227,2098 -12662,Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.36522532,6788 -12685,CCC(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.17452827,17865 -12686,CC(C)c1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.28718355,10177 -12696,COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3F)ccc12,0,0.27192628,11031 -12724,COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(OC)c1OC,0,0.35608765,7119 -12765,Cc1ccc(N2C(=O)CSCC2=O)cc1,0,0.25251585,12173 -12803,CCOC(=O)c1nnn(-c2nonc2N)c1CN(CC)c1ccccc1,0,0.20329396,15664 -12839,Cc1ccc2nc(NC(=O)COC(=O)c3ccc(Br)o3)sc2c1,0,0.19611408,16166 -12852,COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC,0,0.30527976,9215 -12854,COc1ccc(-c2noc(CCC(=O)O)n2)cc1,0,0.18871613,16754 -12861,O=C1NCCN1CCNS(=O)(=O)c1ccc(F)cc1,0,0.17720512,17655 -12863,CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1,0,0.38928097,5959 -12890,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCCC1,0,0.31814826,8647 -12904,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(CC)cc4)c3C2=O)CC1,0,0.26431447,11489 -12909,Cc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,0,0.332317,8047 -12912,CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccccc1)=C(\C)O,0,0.34072703,7716 -12922,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1ccco1,0,0.14026311,20417 -12929,Fc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1,0,0.5533039,2284 -12930,Cc1noc(C)c1C(=O)N1CC(C)OC(C)C1,0,0.18726867,16886 -12947,CN(C)/C=C(/C#N)C(=O)c1cccc(Oc2ccc(C(C)(C)C)cc2)c1,0,0.6913347,791 -13013,Cc1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,0,0.34414268,7567 -13031,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccccn1,0,0.15790209,19157 -13034,CCC1CCC(C(=O)NC(C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)CC1,0,0.15264778,19553 -13036,Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.21996246,14447 -13037,CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1,0,0.19155304,16522 -13054,CC(C)NC(=O)c1ccc(N2CCOCC2)nc1,0,0.20336267,15660 -13058,O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1,0,0.17831855,17558 -13059,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Br)cc2)n1,0,0.35927165,7003 -13084,Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1,0,0.44293052,4496 -13099,CCc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1,0,0.5085117,3001 -13116,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.24770011,12506 -13125,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.39425346,5843 -13127,Clc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.23824759,13109 -13156,Cc1cc(C)cc(NC(=O)CSc2nc3ccncc3[nH]2)c1,0,0.16289997,18760 -13163,O=C(CSc1c[nH]c2ccccc12)N1CCCc2ccccc21,0,0.28364918,10375 -13168,Cc1cc(C)cc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.411007,5343 -13170,COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1,0,0.2713674,11071 -13176,CC(NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1,0,0.20496738,15537 -13186,O=C(NCCN1CCCCC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.17822969,17566 -13195,Cc1nn(CC#N)c(=O)n1-c1ccc(F)cc1,0,0.20148075,15812 -13202,COc1cnc(N(C)C)nc1Sc1cccc(Cl)c1,0,0.55664384,2223 -13211,CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCc2ccco2)C1=O,0,0.38773736,6017 -13217,COc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.23988414,13012 -13219,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c1,0,0.2621438,11601 -13224,O=C(O)CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1,0,0.18290746,17207 -13229,COc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21656142,14688 -13247,COc1cccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)c1,0,0.32184765,8493 -13269,COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.16225801,18810 -13278,COCCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C,1,0.34908676,7354 -13282,CCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2)N=C1C,0,0.6692707,960 -13293,COc1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccc(C)cc2)cc1,0,0.44729146,4355 -13306,COc1ccc(S(=O)(=O)CCC(=O)NCCc2cccc(C)c2)cc1,0,0.19025357,16623 -13330,Cc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.073906206,23472 -13357,Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.4291887,4859 -13359,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.49732667,3209 -13365,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1,0,0.16373233,18690 -13372,COc1cc(-c2cc(N)n(S(=O)(=O)c3ccccc3)n2)cc(OC)c1OC,0,0.6601823,1031 -13379,Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc32)[nH]c1=O,0,0.38268596,6180 -13380,CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1,0,0.2491386,12406 -13385,Cc1ccc(C)c(S(=O)(=O)NCc2ccncc2)c1,0,0.2547196,12035 -13386,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)n1,0,0.31410706,8816 -13405,CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.13358405,20852 -13420,CC(=O)Nc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,0,0.09974509,22695 -13429,COCCNC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.44402945,4452 -13491,CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1,0,0.25979263,11729 -13503,COC(=O)c1sccc1N/N=C(\C)c1ccc(F)c(Cl)c1,0,0.40011385,5654 -13516,O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1,1,0.77483636,364 -13520,Cc1cc(C)cc(NC(=S)NCC2CCCO2)c1,0,0.22539529,14028 -13521,COc1ccc(CCNC(=S)Nc2cc(C)ccc2C)cc1,0,0.47068045,3799 -13524,COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.57394624,1993 -13544,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.29963174,9518 -13552,CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)cc1,0,0.12612168,21332 -13564,Cc1sc(NC(=O)C2CC=CCC2C(=O)O)c(C(=O)OC(C)C)c1C,0,0.1448896,20095 -13568,CS(=O)(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.2930218,9847 -13573,CCCCNCc1cc(OCC)c(OCC(N)=O)cc1Br,0,0.16950406,18226 -13575,COc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1OC,0,0.36828408,6687 -13584,CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1,0,0.572039,2018 -13588,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)cc1,0,0.3128203,8868 -13619,COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1,0,0.48686275,3446 -13623,Cc1occc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.5195581,2796 -13628,COc1cccc(CNc2ccc3c(c2)CCC3)c1,0,0.37817648,6344 -13643,CCCOc1ccc(Br)cc1/C=N/O,0,0.48843572,3412 -13661,CCC(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1815386,17330 -13682,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br,0,0.3023927,9366 -13696,CCOc1ccccc1Oc1coc2cc(OC)ccc2c1=O,0,0.5080801,3008 -13699,C(=N/n1cnnc1)\c1cccs1,0,0.25939995,11750 -13726,COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC,0,0.15942453,19034 -13730,Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c(C)c1,0,0.6597341,1037 -13732,COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O,0,0.37458038,6462 -13744,O=C(O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.11479225,21955 -13745,O=C(C1CC(c2ccccc2O)=NO1)N1CCC2(CC1)OCCO2,0,0.3117384,8918 -13748,COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.38332823,6157 -13753,CCNc1nc(OC)nc(Oc2ccc(C(=O)OC)cc2)n1,0,0.32477146,8368 -13762,CCOC(=O)c1ccc(N/C=C2\CCCCC2=O)cc1,0,0.32408443,8387 -13765,CCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.20636275,15439 -13777,CC(=O)c1coc2c1cc(O)c1ccccc12,0,0.5682851,2053 -13788,CCC(C)Cn1c(C(C)O)nc2ccccc21,0,0.19572192,16193 -13791,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1,0,0.27640787,10767 -13796,CCOc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.22989361,13685 -13810,O=C(O)C1CCCCC1C(=O)Nc1cccc(Cl)c1Cl,0,0.21535261,14783 -13821,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1,0,0.55804455,2195 -13832,CCCCOc1ccc(-c2nc(SCC(N)=O)n[nH]2)cc1,0,0.15056884,19697 -13835,O=C(NCCO)NC(=S)c1ccccc1,0,0.3109599,8956 -13836,CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1,0,0.45371422,4209 -13841,C#CCOC(=O)c1ccc(-n2cncn2)nc1,0,0.13800351,20566 -13854,CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.40155908,5599 -13864,C=CCSc1ncccc1C(=O)NCc1ccc(C)cc1,0,0.22294252,14215 -13870,COCCCNC(=O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.12187277,21570 -13872,CN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O,0,0.8047037,255 -13882,Cn1nccc1C(=O)Nc1ccc(Cl)cc1,0,0.29789716,9602 -13892,Cc1ccc(CNC(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1,0,0.3361888,7879 -13907,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1,0,0.44050846,4559 -13911,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1,0,0.3287076,8191 -13919,Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1,0,0.65579814,1068 -13923,CC(C)CCNC(=O)CNC(=O)c1cccs1,0,0.11586936,21898 -13968,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1,0,0.5544096,2266 -13980,O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2,0,0.59051985,1781 -13981,O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCC2(CC1)OCCO2,0,0.2390223,13062 -13997,CCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1,0,0.17433165,17880 -14003,COCCNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.07452369,23456 -14006,CCOc1cc2[nH]c(=S)n(C(C)C)c(=O)c2cc1OCC,0,0.29360896,9812 -14015,Clc1ccc(Oc2nnnn2-c2ccccc2)cc1,0,0.40274936,5563 -14031,Cc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1C,0,0.59507114,1724 -14032,COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.26166862,11626 -14041,O=C(O)CCCCCNC(=O)c1ccc(Br)cc1,0,0.19834182,16009 -14042,COc1ccc2c(C)c(C(=O)O)oc2c1,0,0.19990931,15903 -14044,CC1CCCC(C(=O)O)N1C(=O)CCS,0,0.1524316,19567 -14048,C=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.31017482,8984 -14050,COc1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1,0,0.20456791,15564 -14052,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)cc2)n1,0,0.18799412,16813 -14119,CCOC(=O)c1cc(OC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1,0,0.3476411,7428 -14120,CCOC(=O)c1cc(OC(=O)c2ccccc2Br)n(-c2ccccc2)n1,0,0.33766162,7822 -14127,N#Cc1c(-c2ccc(F)cc2)nc2n(c1=O)CCS2,0,0.43826354,4613 -14140,O=c1cc(O)n(-c2ccc(Cl)cc2)c(=S)[nH]1,0,0.25080213,12281 -14157,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.19360586,16344 -14166,CCCCOC(=O)Nc1ccccc1C(=O)OC,0,0.17154002,18090 -14200,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccc(OC)cc1,0,0.47991472,3582 -14220,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(=O)c1ccco1,0,0.53361344,2582 -14224,CCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.38367385,6141 -14229,CC(C)c1nnc(NC(=O)CSc2ccccc2)s1,0,0.1529697,19535 -14248,N#Cc1cc2c(nc1SCC(=O)O)CCCC2,0,0.13047403,21066 -14276,CC(C)(C)c1ccc(S(=O)(=O)CCc2ccccn2)cc1,0,0.3816244,6217 -14342,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.23043646,13657 -14345,CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.23384684,13447 -14346,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.29151756,9925 -14357,c1ccc(OCCCCN2CCOCC2)cc1,0,0.2686537,11224 -14363,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1,0,0.4499364,4299 -14368,Cc1cc(C)c(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c(C)c1,0,0.48663098,3450 -14403,COC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1C,0,0.40282285,5561 -14431,COc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1,0,0.21733288,14631 -14468,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCCC1,0,0.21589547,14740 -14470,CC(C)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.24583165,12621 -14484,O=C(COc1ccc(Br)cc1)N1CCC(c2ccccc2)C1,0,0.19102116,16560 -14488,CCC(C)NC(=O)CCCc1ccccc1,0,0.16829604,18314 -14490,COCC(=O)Nc1cc(OC)cc(OC)c1,0,0.18955041,16677 -14492,COCCNC(=O)COc1ccc(Br)cc1Cl,0,0.18811671,16802 -14501,C/C=C(\C)CN1CCN(c2ccccc2)CC1,0,0.24064206,12962 -14511,Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1,0,0.43056512,4832 -14513,CCN(CC)C(=O)Cn1nc(C)c2ccccc2c1=O,0,0.17591113,17750 -14515,COc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1,0,0.72457874,598 -14534,CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21,0,0.40867558,5396 -14577,CSc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.302092,9380 -14581,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1,0,0.22305532,14209 -14590,Cc1cc(Cl)ccc1OCC(=O)NC1CCCC1,0,0.15867123,19088 -14596,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)n1,0,0.29075578,9974 -14600,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C,0,0.32424232,8383 -14610,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.41084602,5347 -14620,Cc1cccc(OCCn2c(-c3ccco3)nc3ccccc32)c1,1,0.5638162,2127 -14635,C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1,0,0.19280249,16418 -14648,COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c(C)o1,0,0.5749656,1982 -14654,CC(=O)Nc1cccc(N2C(=O)CCC2=O)c1,0,0.08860176,23094 -14670,Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,0,0.4695862,3827 -14672,Cc1ccc(C(=O)Nc2nc(C)c(C)s2)o1,0,0.44681755,4370 -14674,Cc1occc1C(=O)Nc1ccc(Br)cc1F,0,0.38749298,6025 -14684,CC(C)CCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.3795991,6294 -14700,COc1cccc(OC)c1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.20329553,15663 -14728,Nc1nc(CN2CCC(Cc3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.46572036,3914 -14745,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1,0,0.4630727,3978 -14772,CCc1ccc(N=C2N=C(N)c3ccccc32)cc1,0,0.5214015,2764 -14781,O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)ccc1Cl,0,0.23374407,13454 -14793,COc1ccc(-c2n[nH]c(C)c2-c2cc(OC)ccc2O)cc1,0,0.8115368,238 -14795,CC/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.31876832,8625 -14800,COc1cc(/C=N/N(C)c2ccccc2)ccc1O,0,0.6334916,1287 -14819,Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C,0,0.44356945,4467 -14825,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccccc1,0,0.22931738,13732 -14840,Cc1cc(NC(=O)c2cc(C(C)C)on2)nn1Cc1ccc(Cl)cc1,0,0.41488132,5223 -14843,Cc1cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)ccc1Br,0,0.24041821,12977 -14884,CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1,0,0.17644821,17711 -14893,CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14433223,20134 -14902,CCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2)c1C,0,0.4557116,4149 -14920,O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.17222686,18032 -14928,Cn1c(C(=O)NCc2ccccc2)cc2oc3ccccc3c21,0,0.45692235,4117 -14962,CCN(Cc1ccccc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.40002456,5660 -14969,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1OC,0,0.17051053,18170 -14990,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccc1Cl,0,0.36659747,6745 -15002,O=C(c1csc2c1CCCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.38702223,6040 -15009,CCn1ncc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)c1C,0,0.45422372,4189 -15030,Cc1cc(C)c(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c(C)c1,0,0.25029296,12320 -15044,CCCCNc1nc(CC(C)=O)ns1,0,0.24001268,13009 -15058,CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O,0,0.19259131,16443 -15083,CCCCCCc1ccc(OCC(=O)OC)cc1OCC(=O)OC,0,0.09920018,22714 -15087,COC(=O)c1cccc(C(=O)Nc2ccc(F)cc2)n1,0,0.21426752,14866 -15089,Nc1ccc(Nc2ccccc2)cc1,0,0.36093497,6944 -15094,CN=C(C)c1c(O)c2ccccc2oc1=O,0,0.47855648,3618 -15109,Cn1cc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.28107595,10508 -15111,COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OC,0,0.11090061,22167 -15113,CCCCOc1ccc(CN2CCN(CC)CC2)cc1,0,0.25418642,12072 -15119,O=C(CN1CCN(c2ccccc2)CC1)c1ccc2cc[nH]c2c1,0,0.18907247,16720 -15125,CSc1nncn1/N=C/c1ccccc1F,0,0.20242086,15738 -15129,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)CC1,0,0.14058138,20397 -15134,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(C)cc3)c(C)c2c1,0,0.3956008,5804 -15144,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,1,0.40639284,5457 -15147,COc1cccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1,0,0.25836506,11819 -15164,CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.32388338,8402 -15167,CCn1c(=NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(OC)ccc(OC)c21,0,0.22991768,13683 -15174,CCOc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1,0,0.15968566,19019 -15183,CCc1ccccc1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.18941641,16688 -15204,CCOC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1)OCC,0,0.34626886,7478 -15212,CCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1,0,0.23134667,13589 -15222,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)O)c1C,0,0.19159181,16516 -15223,CCCCC(=O)c1ccc(O)cc1,0,0.28355888,10380 -15224,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21,1,0.2947448,9758 -15247,Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)c(C)c1,0,0.2754058,10825 -15294,COC(=O)CCCCC1SCC2NC(=O)NC21O,0,0.059739627,23660 -15310,CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.2655475,11417 -15321,O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.22636744,13960 -15328,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1,0,0.3155455,8755 -15331,O=C(Nc1nn[nH]n1)C12CC3CC(CC(C3)C1)C2,0,0.17763911,17615 -15349,Cc1ccc(S(=O)(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1,1,0.41477373,5227 -15372,CC(C)NC(=O)c1cccc(Br)c1,0,0.2613646,11641 -15397,CCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1,0,0.31382367,8832 -15414,COC(=O)c1ccc(NC(=O)CSCc2ccccc2C)cc1,0,0.10142794,22626 -15424,Cc1ccc(OCCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.1480958,19867 -15429,Cc1ccc2c(c1)nc(NCCCO)n2C,0,0.33720875,7839 -15449,COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.46459106,3942 -15458,Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1,0,0.5073553,3024 -15459,CCCN(CCC)C(=O)Cc1coc2ccc3ccccc3c12,0,0.3114316,8929 -15477,COCc1n[nH]c(=S)n1-c1ccccc1,0,0.14134786,20347 -15485,COc1ccc(OCCSc2nc(N)cc(N)n2)cc1,0,0.26574636,11397 -15522,CCSc1nnc(NC(=O)c2ccc(C)cc2)s1,0,0.26700497,11323 -15525,CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1,0,0.31903338,8610 -15536,COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1,0,0.55583495,2237 -15550,C/C(=N\OCC(=O)N/N=C/c1ccccc1)c1cccs1,0,0.72711676,583 -15559,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,1,0.39323747,5870 -15562,O=C(Nc1ccc(O)cc1)c1ncn[nH]1,0,0.3221389,8480 -15567,CCn1c(=NC(=O)c2ccco2)sc2cccc(F)c21,0,0.24262029,12830 -15613,CCOC(=O)COc1cc(Br)c(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.30296782,9340 -15623,CCOc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1,0,0.49138856,3341 -15641,CCCCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.21109478,15074 -15646,Cc1cccc(Cn2cnc3ccccc32)c1,0,0.36050928,6959 -15662,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,0,0.37466052,6458 -15668,COc1ccc(OCCn2cncn2)cc1,0,0.16747685,18386 -15696,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1)N1CCOCC1,0,0.24706666,12554 -15699,O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F,0,0.6736737,923 -15707,CCOC(=O)c1cnn(-c2ccccc2)c1N,0,0.24387264,12751 -15708,Cc1cccc(OCC(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)c1C,0,0.5804673,1906 -15714,COc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)cc1,0,0.35227263,7245 -15718,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.39473182,5825 -15765,Cc1cc(-n2nc(C)cc2C)nc(NS(=O)(=O)c2ccccc2Cl)n1,0,0.593239,1749 -15767,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1,0,0.22047961,14413 -15773,COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1,1,0.6828426,853 -15791,Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,0,0.6789849,884 -15796,COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc(OC)c1OC,0,0.45276275,4239 -15810,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.11546894,21923 -15814,O=C(CSc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.2100544,15156 -15831,Cc1cccc(NCc2nc3ccccc3n2C)c1,0,0.4931972,3307 -15833,COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,0,0.31131557,8935 -15858,COc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1,0,0.49712816,3219 -15874,Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1,0,0.30084404,9448 -15876,CC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.23747498,13173 -15898,COC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1Cl,0,0.3616678,6918 -15899,CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,0,0.16733226,18398 -15927,CCC(Sc1nc2ccc(N)cc2s1)C(=O)Nc1nccs1,0,0.3351881,7920 -15956,Brc1ccc(CN2CCSCC2)cc1,0,0.29325375,9832 -15979,COc1ccc(CCNC(=S)Nc2ccccc2C)cc1,0,0.29320526,9837 -15989,COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1,0,0.24847737,12449 -15991,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O,0,0.11776424,21803 -15995,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1,0,0.14752138,19912 -16002,COc1ccccc1NC(=O)CSc1ncn(-c2ccccc2)n1,0,0.27485248,10859 -16004,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.31809336,8650 -16007,CCCNc1nc(Nc2ccc(C)cc2)nc(N2CCCC2)n1,0,0.5126708,2927 -16012,Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2,0,0.56818265,2057 -16024,CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)CC)cc2)CC1,0,0.19148697,16525 -16042,CCCCc1nnc(NC(=O)CSc2nc(C)cc(=O)[nH]2)s1,0,0.14107025,20367 -16045,CCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1,0,0.101915315,22606 -16050,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC(C)C)cc2)cc1,0,0.28309208,10402 -16056,FC(F)(F)c1cccc(N2CCN(CC3CC4C=CC3C4)CC2)c1,0,0.17404579,17903 -16084,CC(C)CNC(=O)CC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.492034,3329 -16098,CCN(CC)CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.18826824,16784 -16099,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1,0,0.2612697,11647 -16107,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccc(Cl)cc1,0,0.16567856,18521 -16108,COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1,0,0.25849664,11815 -16116,CSc1ccccc1C(=O)Nc1cccc(C)c1,0,0.17524533,17805 -16122,Cc1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)s1,0,0.08955225,23066 -16124,CCOC(=O)c1cnn(Cc2ccccc2Cl)c1N,0,0.71289116,662 -16132,COc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,1,0.8514773,155 -16134,COc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1,0,0.3672038,6729 -16147,Cc1ccc(CC(=O)N2CC(C)OC(C)C2)cc1,0,0.21802703,14584 -16164,CCCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.17920144,17503 -16168,COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)c1,0,0.2779349,10685 -16204,CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O,0,0.8210859,214 -16271,CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.55999595,2176 -16279,CCCN(CCO)Cc1ccc(Br)cc1,0,0.26528466,11434 -16285,Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1-c1ccccc1,0,0.47110507,3790 -16292,Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O,0,0.30778146,9101 -16309,COc1ccccc1OCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.107740894,22329 -16312,O=c1[nH]c(NCCO)nc2c1C1(CCCC1)Cc1ccccc1-2,0,0.45566982,4152 -16328,CCOC(=O)N1CCN(C(=S)NC)CC1,0,0.26190123,11613 -16332,COc1ccc(C(=O)NCc2cccnc2)cc1Br,0,0.21238458,14984 -16358,COc1cccc(OCCSc2nc(N)cc(N)n2)c1,0,0.35906953,7009 -16363,COc1ccc(CNC(=S)Nc2cc(C)cc(C)c2)cc1,0,0.43585807,4685 -16382,C/C(=C\c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.3281032,8222 -16413,CNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.23172548,13568 -16425,CC1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1,0,0.19788806,16038 -16430,CCOc1ccccc1-n1c(N)c(C(N)=O)sc1=S,0,0.38081396,6250 -16439,O=C1c2ccccc2C(Nc2ccccc2)N1c1cccnc1,0,0.3974924,5747 -16448,O=C1c2ccccc2C(Nc2ccc(Cl)cc2)N1CCN1CCOCC1,0,0.33391532,7982 -16476,Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1,0,0.42160878,5046 -16488,CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1,0,0.47903576,3607 -16495,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.19445415,16292 -16504,CCOC(=O)N1CCN(c2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1,0,0.22075821,14389 -16509,CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(C)cc1,0,0.15172389,19617 -16527,COc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.6480465,1145 -16535,CCOC(=O)N1CCN(c2c(NCc3ccc(N(C)C)cc3)c(=O)c2=O)CC1,0,0.41742152,5156 -16539,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(Cl)cc2)C1,0,0.54660046,2380 -16540,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1,0,0.41606683,5192 -16549,Cc1cc(Cl)ccc1N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)S(C)(=O)=O,0,0.35122544,7281 -16559,CN(C)C(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.084109716,23232 -16567,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1,0,0.20857264,15276 -16573,COc1ccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1OC,0,0.2041232,15583 -16597,O=C(CSCc1ccc(F)cc1)N1CCOCC1,0,0.077876925,23380 -16629,O=C(O)CCC(=O)NCc1ccc(F)cc1,0,0.08534518,23195 -16638,COc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1,0,0.2660126,11376 -16650,Cc1ccnc(NC(=O)c2cccs2)c1,0,0.32721567,8254 -16708,CCCN1Cc2cccc(C(=O)Nc3ccc(C)cc3)c2C1=O,0,0.31004944,8990 -16713,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)CC)cc1,0,0.26320428,11541 -16733,CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1Sc1ccc(C)cc1,0,0.36914578,6661 -16745,COc1ccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc1OC,0,0.12953755,21121 -16762,CCOC(=O)CCSc1nc(C)c2cc(C)ccc2n1,0,0.41912025,5122 -16767,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1OC,0,0.54743135,2369 -16782,Cc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1C,0,0.583406,1869 -16784,CC1CCOC2(O1)C(=O)N(CN1CCN(c3cccc(Cl)c3)CC1)c1ccccc12,0,0.25294223,12147 -16799,CCOc1c(OC)ccc2c3c(c(=O)oc12)CCCC3,0,0.4619188,4010 -16822,COc1cccc(-c2cc(C(=O)Nc3cccnc3)no2)c1,0,0.42516717,4956 -16836,CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,0,0.21193595,15016 -16848,O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.21631005,14703 -16851,CCN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)CCC#N)cc2c1=O,0,0.41984192,5099 -16857,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.16927138,18245 -16863,Cc1ccc(Cn2c(C(=O)O)cc3sccc32)cc1,0,0.24341755,12782 -16878,C=CCNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.34980047,7333 -16896,CCCc1cc(C(=O)Nc2cccnc2Cl)no1,0,0.31430006,8806 -16909,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC,0,0.3146755,8793 -16913,CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O,0,0.1744413,17873 -16944,COc1ccc(C)cc1NS(=O)(=O)c1ccc(Br)s1,0,0.4449547,4425 -16952,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,0,0.2327879,13513 -16961,CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1,0,0.24486075,12689 -16969,COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O,0,0.7595949,436 -16970,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1,0,0.57869464,1927 -16986,Cn1cc(C=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2900375,10007 -16997,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.16021962,18979 -16998,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)O)c(=O)[nH]c2c1,0,0.11878599,21749 -17013,CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1,0,0.5253309,2710 -17014,CCCCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccs1,0,0.13046925,21067 -17100,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)CNC(C)=O)cc1,0,0.16359726,18707 -17101,O=C(Nc1ccc2c(c1)OCCO2)C(c1ccc(F)cc1)N1CCCCC1,0,0.2929887,9849 -17102,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc(F)cc1,0,0.19055326,16598 -17108,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(C)n3)c3ccccc3c2=O)cc1,0,0.13898355,20509 -17119,O=C(NCc1ccccn1)C1CC(c2ccc(F)cc2)=NO1,0,0.2955637,9723 -17131,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.11690316,21852 -17148,CN(C)c1ccc(C=Nc2ccccc2)cc1,0,0.57004666,2036 -17158,CCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.27481776,10863 -17160,O=C(CSc1ccsc1[N+](=O)[O-])NCCc1ccccc1,0,0.14021544,20420 -17161,COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC,0,0.13141054,20999 -17174,CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1,0,0.10063687,22672 -17185,CCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.4928268,3313 -17206,CCc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1,0,0.30184516,9394 -17233,CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O,0,0.12696588,21285 -17252,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)c(OC)c1,0,0.20979805,15175 -17281,Cc1cccc2c1N(CCCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O,0,0.6908631,794 -17290,Cc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1,0,0.25884187,11785 -17300,COc1ccc(Cn2c(CCC(=O)Nc3ccc(C)cc3)nc3cccnc32)cc1,0,0.5092957,2986 -17333,O=C(NC1CCCC1)c1ccc(CSCc2ccccc2F)o1,0,0.1278027,21242 -17349,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1OC,0,0.19283214,16415 -17361,CCCCNc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.25149915,12235 -17362,Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1,0,0.32912517,8179 -17382,Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1C,0,0.1103547,22196 -17389,CCn1cc(C2=NCCO2)c2ccccc21,0,0.3127499,8870 -17414,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccc(Cl)cc1)=C(Cl)Cl,0,0.45372885,4208 -17427,COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.16617942,18488 -17428,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2F)CC1,0,0.2730957,10959 -17447,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2C)c1,0,0.15669198,19263 -17451,COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.27138117,11070 -17452,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.26785868,11274 -17463,COc1nc(OCC#N)nc(N(C)C)n1,0,0.32042232,8550 -17525,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,0,0.2887401,10086 -17526,COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)sc2C)CC1,0,0.34230608,7646 -17529,CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21,0,0.5265368,2695 -17558,COc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1OC,0,0.14030212,20413 -17560,COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)cc1OC,0,0.13711752,20626 -17564,O=c1c2c(C(F)(F)F)cc(C(F)(F)F)nc2[nH]n1-c1ccccc1,0,0.50698984,3029 -17582,CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1,0,0.11246921,22078 -17649,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)O,0,0.10965156,22238 -17688,COc1ccc(Nc2ncc(C(=O)O)c3ccccc23)cc1,0,0.374365,6468 -17700,CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.16514724,18551 -17709,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.18948452,16681 -17730,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2,0,0.16433741,18627 -17731,Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)cc1F,1,0.30486426,9242 -17756,CCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S,0,0.32774192,8235 -17763,COCc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.10547688,22437 -17770,Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1,0,0.15093867,19677 -17772,CCC(NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1)C(=O)O,0,0.16195096,18836 -17782,CCSc1nnc(-c2cccnc2)n1-c1ccc(Cl)c(C)c1,0,0.1626984,18779 -17810,COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1,0,0.34113672,7699 -17826,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)CC)c(=O)c2=O)CC1,0,0.31831637,8642 -17834,Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)c1,1,0.78351414,331 -17856,COc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1,0,0.3715173,6583 -17877,CC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1,0,0.5566173,2224 -17884,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc2nsnc12,0,0.59001887,1789 -17891,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1,0,0.18759196,16857 -17903,Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12,0,0.46677604,3880 -17910,COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1,0,0.28986987,10016 -17914,CC(C)CCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2,0,0.17536807,17796 -17917,CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1,0,0.45588788,4144 -17925,COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1,0,0.64164037,1200 -17934,CC(C)(C)CC(=O)Nc1cccc2c1CCCC2,0,0.25689054,11903 -17935,CCC(C)c1ccc(OCCN2CCCC2)cc1,0,0.27255303,10991 -17937,CCOC(=O)C(CCCOc1cccc(CC)c1)C(=O)OCC,0,0.23612498,13275 -17938,CCC(C(=O)O/N=C(\N)c1cccc(C)c1)c1ccccc1,0,0.21907906,14512 -17980,Cc1ccc(C(=O)N2CC(C)OC(C)C2)c(Cl)c1,0,0.20607318,15460 -17981,O=Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,0,0.37546197,6431 -17993,CCCCC(=O)N1CCCC(C(=O)OCC)C1,0,0.1894842,16682 -18005,Cc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C)cc3)CC2)cc1,0,0.18693481,16917 -18053,Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17329483,17964 -18059,Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.21581517,14747 -18061,CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1,0,0.22730437,13893 -18070,CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)s1,0,0.32638994,8291 -18079,COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.2829096,10412 -18092,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1,0,0.6641353,991 -18095,Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1,0,0.5052577,3059 -18101,Cc1cccc(C)c1NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.67529374,910 -18107,Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O,0,0.27808398,10675 -18112,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O,0,0.1675645,18375 -18115,CCN(CC)S(=O)(=O)c1ccc(OC)nc1,0,0.29866365,9571 -18122,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1C,0,0.2240319,14139 -18128,CCc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1,0,0.16699007,18422 -18129,COc1ccc(S(=O)(=O)NC2CCCC2)c(Cl)c1Cl,0,0.37925115,6303 -18164,CCOc1ccccc1N1CCN(C(=O)C(F)(F)F)CC1,0,0.23221217,13538 -18166,CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)c(C)c1C,0,0.48391542,3502 -18179,CC1CC(C(F)F)n2nc(C(=O)O)cc2N1,0,0.13487267,20778 -18215,CCC(CC)C(=O)NCCN1CCN(C(=O)C(CC)CC)CC1,0,0.19161502,16511 -18304,COc1ccc(OC)c(C(=O)c2coc3ccc(OCC(=O)O)cc23)c1,0,0.33440813,7957 -18324,CSc1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1,0,0.2977633,9614 -18328,O=C(c1cc2cc(Br)ccc2oc1=O)N1CCCC1,0,0.20899571,15237 -18336,C=CCn1c(-c2ccc(C)cc2)nc2ccccc21,0,0.41234735,5298 -18338,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,0,0.29515576,9738 -18344,CCOc1ccccc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.51963824,2795 -18355,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Cl)cc1Cl,0,0.33747378,7830 -18389,CCOC(=O)c1c(C)oc2ccc(O)cc12,0,0.4040946,5519 -18394,COc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.15778066,19170 -18405,COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)cc1,0,0.31784612,8662 -18421,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,0,0.29247048,9873 -18424,CC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,0,0.26062807,11684 -18458,C=CCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N,0,0.44252938,4507 -18468,Cc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1,0,0.32292175,8439 -18485,CCc1nnc(SCCSc2nnc(CC)n2N)n1N,0,0.24239644,12845 -18501,Brc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.67223674,935 -18505,COC(=O)c1cccc(NC(=O)Cc2ccc(OC)cc2)c1C,0,0.2890732,10068 -18515,CC(C)CCn1cnc2c(NCc3ccccc3)ncnc21,0,0.36101818,6938 -18520,CCC(=O)N(Cc1ccccc1)c1ccccn1,0,0.26753438,11294 -18530,C=CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.30411735,9270 -18549,CCCCc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)s1,0,0.21317498,14936 -18550,CCCOc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.37677497,6385 -18563,COc1ccc(NC(=S)NCCc2ccccc2OC)c(OC)c1,0,0.38676563,6049 -18569,CC(C)(C)SCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.19496073,16258 -18576,Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1C,0,0.26018128,11706 -18582,C/C(CCC12CC3CC(CC(C3)C1)C2)=N\NC(N)=S,1,0.53683215,2533 -18610,CC(=O)Nc1ccc(N(C)S(C)(=O)=O)cc1,0,0.2181207,14578 -18624,COCCNC(=O)CC(c1ccccc1)c1ccccc1,0,0.18776007,16835 -18639,O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.4372214,4646 -18644,COC(=O)c1cccc(NC(=O)CCCOc2cccc(C)c2)c1,0,0.20779416,15344 -18648,CC(CC(=O)N1CCc2ccccc21)c1ccccc1,0,0.21048339,15126 -18661,Cc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,0,0.24578103,12625 -18663,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCCCCC2)cc1,0,0.17667891,17695 -18666,COC(=O)c1sccc1NC(=O)c1cccc(OC)c1,0,0.28818488,10124 -18671,O=Cc1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.5478286,2364 -18677,COc1ccccc1CNC(=O)c1cccc(N(C)C)c1,0,0.19531052,16228 -18683,CCSc1cc(C)nc2ncnn12,0,0.2228316,14230 -18695,CCOc1nc(Nc2ccc(F)cc2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.5661151,2091 -18710,COc1ccc(C2NC(=O)C(C)S2)cc1,0,0.2926729,9862 -18720,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccccc1,0,0.46596384,3901 -18724,CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1,0,0.25039744,12314 -18731,Brc1ccc(-c2ncc(-c3ccccc3)cn2)cc1,0,0.50932056,2985 -18757,Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NCc2cccnc2)o1,0,0.5495674,2337 -18765,C#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.20733422,15381 -18783,O=c1c(/C=C(\O)c2ccc(F)cc2)nc2ccccc2n1-c1ccccc1,0,0.58595204,1836 -18807,CCOc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1,0,0.30199605,9385 -18813,Cn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.13883924,20514 -18829,C=CCNC(=S)N1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1,0,0.091769144,22987 -18840,COc1cccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)c1,0,0.5052056,3061 -18850,O=C(Nc1nnc(-c2ccccc2)o1)C1CCCCC1,0,0.15623447,19296 -18879,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCC(CO)C1,0,0.21840028,14558 -18883,COc1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1,0,0.42882347,4869 -18903,Cc1sc(NC(=O)c2ccc(Br)s2)c(C(N)=O)c1C,0,0.49993563,3159 -18909,O=C(NCc1ccccc1F)c1ccc2c(c1)OCO2,0,0.17396358,17909 -18920,O=C(NCCO)c1ccccc1O,0,0.39449263,5833 -18936,CCN(CC)CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.36397597,6836 -18940,CSc1ccccc1C(=O)NCCSc1ccccc1,0,0.14328001,20214 -18961,Cc1ccccc1Sc1ncnc2onc(C)c12,0,0.50318307,3095 -18962,CCC(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.22958629,13712 -18964,CCOC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1,0,0.1777759,17603 -18985,COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl,0,0.61686385,1463 -18996,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.18071657,17383 -18998,CCOC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1,0,0.4354728,4697 -19000,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cc(C)cc1c32,0,0.25985172,11725 -19026,COc1ccc(S(=O)(=O)NNC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)cc1,0,0.27765086,10702 -19030,COc1cc(C(=O)n2nc(C)cc2C)ccc1O,0,0.4250213,4961 -19045,CC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1,0,0.18483096,17063 -19046,CC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1,0,0.20377533,15612 -19072,CCN(CC)C(=O)C1CCCN(Cc2sccc2C)C1,0,0.16280122,18772 -19076,CN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0,0.36168396,6916 -19080,COc1ccccc1N1CCN(C(=O)Oc2ccccc2)CC1,0,0.3107131,8963 -19086,O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1cccc(Cl)c1,0,0.21169348,15034 -19119,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.21669678,14679 -19127,COc1ccc(CN2CCSCC2)cc1C,0,0.26570433,11401 -19137,C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12,0,0.38789564,6013 -19142,Cc1nc2ccc(NC(=O)N(C(C)C)C(C)C)cc2s1,0,0.15677385,19257 -19156,CCc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1,0,0.5153555,2883 -19158,Cc1cc(OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.65131253,1115 -19182,CSc1nc2ccccc2n1Cc1c(Cl)cccc1Cl,0,0.5389283,2494 -19187,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c1,0,0.13942607,20483 -19207,Cc1ccc(CSc2nnc(Nc3ccc(C)cc3)s2)cc1,0,0.3120866,8901 -19251,CC(C)Cn1c(CCCNC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.26147425,11636 -19258,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)c1OC,0,0.38150796,6221 -19264,Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.37431613,6472 -19266,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccccc2F)CC1,0,0.21396811,14886 -19272,Cc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1,0,0.6532298,1097 -19274,Cc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1,0,0.114607185,21966 -19277,COC(=O)CC1SC(=O)NC1=Nc1cccc(C)c1,0,0.2611794,11650 -19287,O=C(CSc1ccc(Cl)cc1)NCC1CCCO1,0,0.15045281,19710 -19296,Cc1ccc(-c2nc(-c3ccccc3)no2)cc1,0,0.26719326,11316 -19320,COc1ccc(CCN(C)Cc2ccc(F)cc2F)cc1OC,0,0.37764844,6356 -19329,COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,0,0.240142,12998 -19363,COc1c(C(C)C)cc(NC(C)=O)cc1C(C)C,0,0.3725249,6542 -19374,CC(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.19202402,16488 -19380,CCn1c(-c2ccc(C)cc2)n[nH]c1=S,0,0.1719313,18059 -19384,COc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1,0,0.42473465,4971 -19391,CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,0,0.29451656,9771 -19468,Cc1oc2c(C)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1,0,0.47583455,3673 -19471,CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1,0,0.26902577,11198 -19483,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.5359256,2553 -19486,Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.5335549,2586 -19488,CCOc1cc(C(N)=O)cc(Br)c1OCC,0,0.29707578,9651 -19498,COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O,0,0.29928806,9539 -19501,CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1,0,0.26971015,11164 -19520,CCOC(=O)NCc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1,0,0.31155765,8923 -19521,CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C,0,0.27173972,11045 -19544,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccccc1Cl,0,0.3596436,6988 -19557,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1F,0,0.2308323,13626 -19591,O=C(COc1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.1792229,17501 -19599,COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C,0,0.41088164,5345 -19616,Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.649993,1132 -19653,COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.49695852,3223 -19668,O=C1c2ccccc2CCC12N=NCC2c1ccccc1,0,0.37159663,6579 -19682,Cc1nnc2c3ccccc3c(-c3ccc(O)cc3)nn12,0,0.48967123,3377 -19685,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1,0,0.33892724,7778 -19686,COc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1,0,0.13842227,20543 -19687,COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)cc1OC,0,0.6841688,840 -19689,CCOc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1,0,0.80281407,258 -19697,Cc1ccc(-n2c(-c3c(-c4ccccc4)noc3C)n[nH]c2=S)cc1,0,0.3569555,7094 -19699,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(O)cc2)cc1,0,0.779531,348 -19709,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(F)cc1,0,0.3504769,7307 -19724,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Cl)cc1Cl,0,0.3516885,7266 -19732,CCOC(=O)c1cc2ccc(OC)cc2oc1=O,0,0.27077624,11109 -19770,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1,0,0.19300221,16396 -19774,CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1,0,0.262218,11593 -19786,CC1=CC(=O)C=CC1(C)C(Cl)(Cl)Cl,0,0.3702842,6623 -19789,O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccc(Cl)cc1,0,0.49498314,3269 -19815,Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.81758845,227 -19821,Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O,0,0.35258275,7234 -19839,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccccc2C)NC1=O,0,0.44153944,4532 -19841,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.26693317,11328 -19844,CCCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.41155043,5330 -19848,CC(=O)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-],0,0.21993436,14451 -19857,CCN(CC)CCCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3,0,0.14739689,19922 -19865,O=c1[nH]c(CN2CCN(c3ccc(F)cc3)CC2)nc2ccccc12,0,0.38418537,6129 -19893,O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCOCC1,0,0.10206653,22601 -19930,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.14646575,19990 -19940,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.2676895,11287 -19942,Cc1ccccc1NC(=O)CSc1nc2ccccc2o1,0,0.2637657,11517 -19946,O=C1OCCC1Sc1nnc(-c2ccc(O)cc2)o1,0,0.285234,10289 -19956,COC(=O)Cc1cc(=O)n2[nH]cnc2n1,0,0.14878942,19816 -19958,CSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.32497108,8358 -19967,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.21188764,15020 -19970,Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.13589965,20716 -19992,CCc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1,0,0.5677425,2063 -20006,CCCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1,0,0.124635436,21419 -20023,CCOC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1-c1ccccc1,0,0.16150552,18875 -20033,CC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.25116315,12252 -20058,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)c1,0,0.1112097,22150 -20060,C=CCc1cccc(/C=N/n2c(C)nnc2C)c1O,0,0.38284743,6175 -20090,Clc1ccccc1CSc1nnc(-c2ccncc2)o1,0,0.16750978,18381 -20135,COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1,0,0.17366594,17936 -20138,O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2,0,0.19888675,15970 -20155,CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)c1ccccc1,0,0.35568008,7132 -20158,CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,0,0.57773495,1940 -20182,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.12674716,21292 -20207,c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,0.27943212,10602 -20230,CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.4434013,4477 -20231,Cc1oc2nc(SCC(=O)NCCCO)nc(N)c2c1C,0,0.20637894,15437 -20245,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC,0,0.09866968,22732 -20253,CC(/C=N/NC(=O)c1n[nH]c2c1CCC2)=C\c1ccccc1,1,0.7089398,682 -20270,COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2S(C)(=O)=O)cc1OC,0,0.46003532,4047 -20288,CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.16638383,18470 -20289,COc1ccc2nc(SCC(=O)Nc3ccccc3C)[nH]c2c1,0,0.18609188,16979 -20291,O=C(/C=N/O)CCCCCCN1CCCCCC1,0,0.39581078,5796 -20311,CC(=O)c1c(C)nc(-c2ccccc2)n1O,0,0.2911449,9944 -20315,COc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC,0,0.68416154,841 -20321,CCCCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,0,0.3697608,6637 -20325,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.17197214,18055 -20326,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.17197214,18056 -20359,CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.24773172,12505 -20370,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccccc1Cl,0,0.17265566,18007 -20377,COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1,0,0.1740921,17898 -20389,CCC1SC2=NC(C)=C(C(=O)OCCOC)C(/C=C/c3ccccc3OC)N2C1=O,0,0.40412387,5517 -20392,CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.19236739,16457 -20399,CC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C,0,0.20456359,15566 -20407,Cc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.41518596,5208 -20413,CCCCCOc1ccccc1C(=O)NCCC(=O)O,0,0.112820156,22057 -20429,Cn1c2ccc(F)cc2c2ncn(Cc3ccco3)c(=O)c21,0,0.48077717,3566 -20443,Cc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.11380969,22011 -20451,O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.17734195,17644 -20460,COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(OC)c1OC,0,0.8153251,231 -20506,O=C1c2ccccc2CCC12N=NCC2c1ccc(Br)cc1,0,0.5376429,2513 -20530,COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.6647059,989 -20542,COC(=O)c1cc(Br)c(=O)n(-c2ccccc2F)c1,0,0.3318933,8064 -20562,CCn1c(COc2ccc(C)cc2)nnc1SCc1nc2ccccc2[nH]1,0,0.18376599,17150 -20602,C=CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.089207985,23081 -20612,COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1,0,0.35641134,7107 -20618,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)CCO,0,0.43348217,4753 -20625,Cn1c(=O)c2c3c(sc2n2cnnc12)CCC3,0,0.33287647,8028 -20637,COc1ccc(-n2c(O)c(C=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.1488283,19814 -20647,Cn1cnc([N+](=O)[O-])c1Nc1cccc(O)c1,0,0.43017778,4836 -20650,COc1ccc(C(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1,0,0.22844647,13799 -20654,CON(c1nc(Cl)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl,0,0.38456815,6122 -20667,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccccc3)CC2)=C(O)C1,0,0.09291339,22947 -20702,CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21,1,0.47354802,3727 -20706,c1ccc(SCCc2ccncc2)cc1,0,0.27743557,10712 -20707,O=C(CSc1ncnc2nc[nH]c12)c1ccccc1,0,0.2818396,10460 -20792,OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.37655494,6393 -20801,CC(=O)Nc1ccc2c(c1)OCCO2,0,0.24453571,12712 -20837,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)c(OC)c1,0,0.43572387,4691 -20848,Cc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.51415026,2905 -20869,Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cs1,0,0.13489339,20773 -20871,Cc1nc(-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cs1,0,0.1593534,19047 -20894,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F,0,0.5894993,1798 -20966,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3)cc2c1,0,0.5897705,1794 -20993,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccc(F)c4)[C@@H]3C1CC2,0,0.5375852,2516 -21002,CC1CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1,0,0.41175008,5324 -21013,O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O,0,0.6537961,1089 -21021,O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.28422403,10343 -21035,CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.50130194,3128 -21057,FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1,0,0.27475676,10868 -21058,FC(F)(F)C1=CC(c2ccc(Cl)cc2)=NCCN1,0,0.31395423,8826 -21134,COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1,0,0.471892,3769 -21151,C=C(C)CSc1nnc(-c2ccc(C)cc2)n1N,0,0.1513102,19656 -21171,COc1ccc(N2C(=O)CSC23C(=O)N2c4c(cccc43)C(C)=CC2(C)C)cc1,0,0.69260436,786 -21177,CN(C)C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.09559309,22859 -21223,O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc3c(cc2o1)CCCC3,0,0.49464387,3281 -21229,Cc1[nH]nc2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C(C#N)=C(N)O2,0,0.37954432,6297 -21241,Cc1cccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1,0,0.26995093,11156 -21246,Cc1ccc(CSc2nnc(-c3cccnc3)n2N)cc1,0,0.14504951,20082 -21262,CC(C)CCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3,0,0.32048753,8544 -21265,CCCc1nc2oc3c(OC)ncnc3c2c2c1COC(C)(C)C2,0,0.30938038,9022 -21271,Cc1ccccc1CSc1nnc(-c2cccs2)n1Cc1ccco1,0,0.31189743,8908 -21347,COc1ccc2nc(SCC(=O)c3ccco3)[nH]c2c1,0,0.13623609,20687 -21361,COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCCC2,0,0.5534306,2282 -21363,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1,0,0.34898847,7358 -21367,COc1ccc(-c2c(C)n([O-])c(C)c(-c3ccccc3)[n+]2=O)cc1OC,0,0.74221295,529 -21374,CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3,0,0.6246793,1388 -21387,Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1C,0,0.19100724,16561 -21392,COc1ccccc1C(=O)N1C(CC(=O)Nc2cc(Cl)ccc2C)C(=O)NC2CCCCC21,0,0.2529489,12146 -21396,COC(=O)c1ccccc1NC(=O)N[C@@H](C)C(=O)OC,0,0.1707755,18149 -21409,COc1ccc(OC)c(NC(=O)C(CC(=O)O)Cc2ccc(Cl)cc2)c1,0,0.12129536,21606 -21433,Cc1occc1-c1nnc(SCC(=O)N(C)C)o1,0,0.13606727,20702 -21468,CCCN1C(=O)C(NC(C)=O)c2ccccc21,0,0.11575179,21900 -21499,COCCNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.13077945,21044 -21507,CC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F,0,0.19517091,16243 -21520,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)(C)C,0,0.2811732,10507 -21522,CCOc1ccc(N=Cc2c(O)n(C(C)(C)C)c(=O)[nH]c2=O)cc1,0,0.23561737,13312 -21535,Cn1c2c(c(=O)n(C)c1=O)C(NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2,0,0.2123047,14990 -21547,CC(=O)Nc1nc2ccccc2n1Cc1ccccc1,0,0.31164658,8920 -21561,CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccccc1,0,0.2506098,12299 -21575,CCCCCCOC(=O)CCc1c(C)nc(N)[nH]c1=O,0,0.04468721,23740 -21581,CCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21,1,0.7940476,293 -21593,CCC(C)Nc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2,0,0.37869385,6328 -21594,Cc1nn2c(NCC(C)C)c3c(nc2c1-c1ccccc1)CCC3,0,0.47974795,3585 -21595,Cn1c(=O)c2c(nc(Sc3ncccn3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.21184072,15024 -21596,C=CCNc1ncnc2c1[nH]c1ccc(Cl)cc12,0,0.4935135,3297 -21620,Cc1cc(=O)oc2cc(OCC3CC(c4ccc(Cl)cc4)=NO3)ccc12,0,0.6979927,748 -21625,Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCCC3,0,0.43064642,4830 -21629,O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1,0,0.14966002,19766 -21638,CCc1cc(/C(Cc2csc(C)n2)=N/O)c(O)cc1O,0,0.4979769,3195 -21646,Cc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1,0,0.473291,3731 -21651,COc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCOCC3)cnc12,0,0.36942247,6653 -21661,CCCCCCCCOC(=O)C(NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(O)c1ccccc1,0,0.24474658,12700 -21668,CCSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.18658899,16942 -21669,COn1c(SCc2ccccc2)nc2ccccc2c1=O,0,0.40604347,5473 -21672,COc1ccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)cc1,0,0.4934934,3298 -21694,O=C(CCc1nc(-c2ccccc2)no1)NCCc1ccccc1,0,0.10651782,22386 -21703,COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1,0,0.55131227,2312 -21704,COC(=O)C1CSc2[nH]c(=O)sc2C1c1ccc(OC)c(OC)c1,0,0.36755824,6716 -21713,CCOn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.50555205,3055 -21714,CCOc1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1,0,0.4941965,3288 -21764,COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1O,0,0.7670701,392 -21766,CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12,0,0.39433026,5840 -21768,O=C1C2Sc3[nH]c(=O)sc3C(c3ccccc3)C2C(=O)N1c1ccccc1,0,0.40592143,5476 -21776,CC(C)Cn1c(=O)[nH]c2ccccc21,0,0.22996396,13678 -21796,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCC(C)C,0,0.51500636,2888 -21816,COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.49695852,3224 -21837,N#CC(C(=O)Nc1ccccc1)=C1Nc2ccccc2N1,0,0.4286338,4874 -21839,CCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1,0,0.30911705,9039 -21846,COc1cccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c1,0,0.6440175,1173 -21858,C=CCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21,0,0.6216338,1417 -21870,C=CCC(c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1,0,0.1506762,19692 -21873,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccc(OC)cc1,0,0.2967769,9669 -21884,COC(=O)[C@@H](NC(=O)Nc1cc(Cl)ccc1C)C(C)C,0,0.114066534,21993 -21898,COc1ccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)cc1,0,0.26565573,11406 -21909,C=CCn1c(O)c(C(C)=NCCC2=CCCCC2)c(=O)[nH]c1=O,0,0.20918486,15228 -21915,Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1,0,0.703747,704 -21921,COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.16929144,18242 -21922,COc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1,0,0.24021484,12994 -21928,CCCCn1c(O)c(C(C)=NCC2CCCO2)c(=O)[nH]c1=O,0,0.14738306,19924 -21945,CCc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,0,0.1806287,17390 -21949,COC(=O)c1ccc(OCC(=O)c2ccccc2OC)cc1,0,0.22635907,13961 -21967,CCOC(=O)c1ccc2c(c1)nc(COc1ccc(OC)cc1)n2CC,0,0.30405748,9274 -21972,COc1ccc(OP(C)(=O)Nc2cccc(F)c2)cc1,0,0.32463616,8370 -21976,Cc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1,0,0.37234485,6549 -22007,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.22880213,13781 -22020,COCCn1c(C)cc(C2=NNC(=Nc3ccccc3F)SC2)c1C,0,0.59385145,1739 -22075,O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.39197356,5898 -22077,O=S(=O)(Nc1ccncc1Cl)c1ccccc1,0,0.25316405,12133 -22086,CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.22666709,13931 -22093,Clc1cccc(CNc2nnnn2-c2ccccc2)c1,0,0.2859355,10253 -22097,CN(CC(=O)OCC(=O)NC(=O)c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1,0,0.2191598,14504 -22120,Cc1ccc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccccc2Cl)c1,0,0.36008507,6976 -22127,CC(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.15750697,19198 -22133,Cc1ccc(C)c(C2=CSC3=NS(=O)(=O)CCN23)c1,0,0.41941437,5115 -22160,CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl,0,0.36173818,6915 -22161,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.10561668,22430 -22212,Cc1csc(NC(=O)c2cc(C)oc2C)n1,0,0.4413683,4535 -22221,Cc1cc(C)n2nc(SCC(=O)N(C)C)nc2n1,0,0.09262991,22957 -22230,Cc1cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c(C)n1C,0,0.29321542,9834 -22239,CCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1,0,0.23592569,13287 -22240,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1N1CCOCC1,0,0.36040184,6962 -22246,CSc1ccccc1C(=O)Nc1nccs1,0,0.15345594,19500 -22253,O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)cccc1F,0,0.18530758,17019 -22254,CC1CN(C(=O)COc2ncnc3ccccc23)CC(C)O1,0,0.12226717,21547 -22267,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C,0,0.17167878,18081 -22270,O=C1CCC(C(=O)OCc2c(Cl)cccc2Cl)N1,0,0.22363305,14161 -22292,O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCC1,0,0.27177808,11040 -22300,CC(C)(C)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.32880145,8187 -22330,Cc1noc(C)c1COc1cccc(C(=O)NCc2cccc(Cl)c2)c1,0,0.37146202,6584 -22339,CC(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.43672952,4660 -22349,COc1cc(CC(=O)NCc2ccccn2)cc(OC)c1OC,0,0.3904373,5937 -22403,Cc1cccc(C)c1OCCn1nc(C(=O)O)c2ccccc2c1=O,0,0.2907239,9975 -22436,COc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCO4)nc2c1,0,0.60506386,1598 -22446,CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21,1,0.9498839,25 -22450,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(F)cc1,0,0.5005411,3149 -22478,CCCCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.35892597,7016 -22484,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.21939862,14487 -22516,COc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.17623992,17731 -22533,O=C(COC(=O)c1ccncc1)Nc1cccc(Cl)c1,0,0.156271,19294 -22547,Cc1cc(=O)n2ccccc2c1C#N,0,0.31175172,8917 -22573,Cc1nc2nc(-c3ccccc3)nn2c(C)c1C,0,0.29576632,9713 -22582,COC(=O)c1nc(NC(=O)c2ccc(Br)cc2)n[nH]1,0,0.2539986,12088 -22634,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O,0,0.15839043,19109 -22642,CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12,0,0.46352097,3972 -22647,CNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.11186231,22116 -22655,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4)ccc1c23,0,0.53042924,2633 -22657,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1,0,0.23025839,13664 -22710,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC3CCCO3)c2)c1,0,0.47209936,3764 -22715,Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12,0,0.2740679,10896 -22718,CC(C)Oc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1,0,0.44685325,4369 -22732,COc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1,0,0.14500247,20086 -22734,Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1,0,0.41680288,5178 -22747,CCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1OCC,0,0.13357282,20854 -22752,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.15291104,19539 -22803,COCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1,0,0.2769884,10730 -22814,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1Br,0,0.23623225,13266 -22883,CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)c(Cl)c1,0,0.43579733,4687 -22903,COc1ccccc1Sc1ccccc1/C=N/NC(N)=O,0,0.7282751,576 -22915,CC(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2,0,0.5312438,2621 -22920,Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12,0,0.5603565,2171 -22940,COc1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1,0,0.38268518,6181 -22960,COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC,1,0.46653935,3884 -22973,COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0,0.18503945,17039 -22979,CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.51886857,2811 -22981,Cc1nn(CCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-],0,0.255404,11991 -22992,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc2)no1,0,0.27808392,10676 -23007,O=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.064928114,23602 -23046,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.22959006,13711 -23049,Cc1csc(NC(=O)Cc2c[nH]c3ccccc23)n1,0,0.3768404,6382 -23077,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1,0,0.35575822,7129 -23092,Cc1cc(C)cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1,0,0.23529111,13341 -23101,CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,0,0.51545703,2882 -23129,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C)c1=O,0,0.14544103,20057 -23142,CCn1ncc(Br)c1C(=O)Nc1ncc(C)s1,0,0.6102535,1544 -23164,COc1ccc(-n2nc(N)c(C(N)=O)n2)cc1,0,0.22242752,14260 -23169,O=C(O)c1c[nH]c(=S)n1-c1ccc(F)cc1,0,0.14649856,19989 -23170,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1,0,0.19662797,16125 -23173,O=C1/C(=C/c2ccccc2)CCCc2ccccc21,0,0.78862965,308 -23182,CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1cccs1,0,0.15935932,19046 -23204,Cc1cc(C)c(C#N)c(SC(F)F)n1,0,0.40912598,5386 -23215,CCOP(=O)(OCC)C(C)(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.25692013,11902 -23225,CCOP(=O)(OCC)C(C)(C)NC(=O)C(Cl)(Cl)Cl,0,0.3925048,5888 -23229,COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.28557712,10273 -23244,CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2n1CC(C)C,0,0.14819233,19856 -23297,O=S(=O)(/N=C(\Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1,0,0.29534158,9731 -23325,CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1,0,0.2560742,11950 -23335,CCCCn1c(SCC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21,0,0.21924756,14497 -23344,CCOC(=O)c1sc2ncnc(NCc3ccco3)c2c1C,0,0.48353407,3508 -23355,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC,0,0.14994018,19744 -23382,Cc1cc(C(=O)NCCCOC(C)C)c2ccccc2n1,0,0.30564553,9197 -23408,COC(=O)c1cccc(COC(=O)c2cccnc2SC)c1,0,0.15473674,19413 -23412,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.13011962,21089 -23420,CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N,0,0.19564895,16200 -23421,Cc1cc(C)cc(-n2nc(C)cc2N)c1,0,0.13672297,20656 -23445,Cc1ccc(CNC(=O)c2ccccc2N)cc1,0,0.27100274,11093 -23515,O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.24413936,12729 -23534,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1,0,0.3890721,5970 -23552,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2(C)CC2(Cl)Cl)c1C,0,0.0950036,22883 -23557,Cc1nc(-c2coc3c(CN(C)C)c(O)ccc3c2=O)cs1,0,0.47176468,3773 -23561,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1,0,0.08394492,23238 -23565,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1,0,0.4194518,5112 -23572,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1,0,0.22018518,14433 -23575,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC,0,0.201849,15779 -23578,COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)sc2c1,0,0.44277397,4500 -23590,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccccc2)c1C,0,0.154758,19411 -23607,CCCNC(=O)NC(=O)CSc1ccc2c(c1)OCCO2,0,0.16631116,18481 -23611,CCN=c1scc(C)n1/N=C/c1ccc(O)c(O)c1O,0,0.6263318,1364 -23613,O=C(CCC(=O)c1cccs1)Nc1nc2ccccc2s1,0,0.19606659,16170 -23621,O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1ccco1,0,0.15361524,19484 -23631,CC1Cc2ccccc2N1Cc1nc2cc(Cl)ccc2c(=O)[nH]1,0,0.46838826,3852 -23632,CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)nc1,0,0.33016717,8135 -23633,COCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)oc2ccccc12,0,0.3432435,7610 -23637,CC(=O)NCCC(=O)Nc1cc(F)ccc1C,0,0.121761166,21579 -23661,COc1ccccc1NCCC#N,0,0.3418135,7668 -23662,O=C(COC(=O)Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.1625089,18792 -23666,CCOc1ccc2nc(SCC(=O)NC(=O)NCc3ccco3)sc2c1,0,0.31273153,8873 -23681,COc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.17740467,17635 -23682,CCOc1cc(C)c(-c2onc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1,0,0.64235795,1191 -23698,O=C(Nc1ccccc1)Nc1nccs1,0,0.33478963,7935 -23726,COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.7669182,393 -23739,Cc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1C,0,0.103997365,22515 -23748,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC)C(C)C)c1,0,0.06525375,23597 -23754,Cc1ccc(C)c(SCC(=O)NCc2ccco2)c1,0,0.19504078,16253 -23760,CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(N)=O,0,0.19552797,16211 -23768,COc1ccc(NC(=O)CC#N)cc1OC,0,0.21406867,14880 -23789,Cc1cc(/C([O-])=C(/C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1,0,0.148117,19864 -23798,COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1,0,0.26693913,11327 -23802,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(N)=O)n2CCc2ccccc2)c1,0,0.13739671,20603 -23804,COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br,0,0.3255803,8329 -23833,CC(C)CNC(=O)NC(=O)COc1ncnc2sccc12,0,0.17708011,17668 -23845,COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OC,0,0.07314347,23482 -23863,COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1,0,0.42788163,4894 -23866,O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccc(Cl)cc1,0,0.25781992,11851 -23880,CCN=c1scc(-c2ccco2)n1/N=C/c1ccc(O)cc1,0,0.48170182,3545 -23908,CCOc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.24028184,12986 -23913,O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NCc1ccco1,0,0.28739327,10164 -23921,Cc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1,0,0.48572767,3467 -23923,Cc1ccc(S(=O)(=O)NC(=O)c2cccn2C)cc1,0,0.32775447,8234 -23958,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.3302583,8130 -23961,COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1ccc(F)cc1,0,0.1683698,18309 -23995,Cc1sc2ncnc(NCc3cccs3)c2c1C,0,0.5052826,3058 -24007,CS(=O)(=O)c1cccc(C(=O)NCc2ccc(F)cc2)c1,0,0.11590713,21896 -24023,NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.36084864,6947 -24025,Cc1ccc(CN2CCN(CC3CC4C=CC3C4)CC2)cc1,0,0.18479931,17065 -24026,COc1c(Cl)cc(C(=O)Nc2ccc(Cl)cn2)cc1Cl,0,0.58712894,1828 -24079,Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1,0,0.7236495,606 -24107,OCCOCCNc1ncnc2sc(-c3ccccc3)cc12,0,0.42020896,5088 -24116,CN1CCN(Cc2ccc(Br)s2)CC1,0,0.27162912,11052 -24117,NC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.1490352,19802 -24130,C=CCNc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N,0,0.653875,1085 -24133,COc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC,0,0.3877682,6015 -24150,Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1cc(Cl)ccc1C,0,0.3317334,8069 -24157,NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.08466757,23215 -24165,COc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2)cc1,0,0.24931435,12387 -24195,Cc1ccc(S(=O)(=O)/N=C(\CSC(N)=O)Nc2ccccc2)cc1,0,0.18610354,16977 -24202,O=C(/C=C/Nc1ccccc1)c1ccccc1,0,0.5500908,2331 -24235,FC(F)(F)c1cccc(N2CCN(CC3CC=CCC3)CC2)c1,0,0.1713559,18102 -24253,O=C1CC(NCc2cccs2)C(=O)N1c1ccc(Cl)cc1,0,0.20978245,15178 -24273,Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1,0,0.64108604,1212 -24275,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1,0,0.4146215,5233 -24283,NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1,0,0.49628782,3247 -24310,CCc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.17319742,17971 -24324,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.14375527,20170 -24329,COCCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.10480372,22472 -24331,Cc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)o1,0,0.43286237,4772 -24340,CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1,0,0.20275459,15708 -24358,CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1,0,0.16570865,18518 -24360,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.061546337,23646 -24375,Cc1nc2ccccc2nc1CSc1nnc(N)s1,0,0.23395129,13439 -24393,CCc1onc(C)c1C(=O)Nc1cc(C)ccc1OC,0,0.317761,8667 -24428,CC(OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)c1ccccc1,0,0.11708441,21842 -24430,COc1ccc(-c2nnc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1,0,0.22641425,13953 -24450,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.30701482,9137 -24460,O=C(CCC(=O)c1cccs1)NCc1ccc(Cl)cc1,0,0.1571213,19229 -24470,COc1ccccc1OCC(=O)N/N=C1\CCc2ccccc21,0,0.21562953,14764 -24486,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)nc1,0,0.307296,9123 -24507,COCCN(CCOC)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.23446621,13401 -24510,CC(C)(C)OC(=O)Cn1c(=O)cnc2ccccc21,0,0.10105682,22647 -24513,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CCCCC1,0,0.10693133,22359 -24516,c1ccc(CNC2=NCCS2)cc1,0,0.27789205,10689 -24519,CCNC(=O)NC(=O)C(C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1,0,0.2265802,13936 -24529,O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(Br)cc1,0,0.26347107,11529 -24546,CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.16438001,18621 -24564,CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.21621631,14712 -24581,CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1,1,0.8339154,187 -24597,O=C(CSc1nc2cc(Cl)ccc2o1)NCCc1ccccc1,0,0.21977788,14464 -24612,C=CCn1c(SC(C)C(=O)NCCC2=CCCCC2)nc2ccccc2c1=O,0,0.16368139,18697 -24630,COc1ccc(N=C2NN=C(c3ccc4c(c3)OCCO4)CS2)cc1,0,0.80828255,247 -24641,CCOc1c(Cl)cc(/C=N/O)cc1OC,0,0.52013004,2786 -24673,O=C(CSc1nncn1-c1ccccc1)NCc1cccs1,0,0.1927665,16422 -24686,Cc1ccccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.07903959,23345 -24689,CN(C)S(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.16782804,18352 -24711,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C,0,0.18275921,17221 -24725,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc(F)ccc1F,0,0.13031192,21076 -24728,CCOC(=O)CCCNC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.20291187,15698 -24744,CC(=O)Nc1sc2c(c1C(c1ccccc1)N1CCOCC1)CCCC2,0,0.35419828,7171 -24749,COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1OC,0,0.23286413,13508 -24776,CCCn1c(SCC(=O)NC2CCCC(C)C2C)n[nH]c1=O,0,0.14032029,20411 -24777,CCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1,0,0.52924407,2653 -24786,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O,0,0.2844497,10332 -24793,Cn1nnnc1SCc1nnc(-c2ccc(F)cc2)o1,0,0.15796933,19153 -24804,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.38976568,5949 -24810,N#CCc1c(C#N)c(N)nc(N2CCN(c3ccc(F)cc3)CC2)c1C#N,0,0.5168519,2848 -24838,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.33131883,8088 -24843,COc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,0,0.14074485,20388 -24850,COc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1OC,0,0.1034021,22538 -24863,Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1,0,0.5200726,2788 -24865,Cc1ccc2nc(SCC(=O)c3cc(C)n(C)c3C)[nH]c2c1,0,0.20700844,15400 -24874,C/C(=C\C(=O)O)C12CC3CC(CC(C3)C1)C2,0,0.34971255,7338 -24898,COc1cc(NC(C)C(=O)N2CC(C)OC(C)C2)cc(OC)c1,0,0.30133164,9416 -24902,COCCn1c(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.17712556,17662 -24907,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1,0,0.103438914,22534 -24939,CCSc1nc2ccccc2[nH]1,0,0.186133,16973 -24966,CCc1cccc2c(C(=O)COC(=O)c3nn(C)c(=O)c4ccccc34)c[nH]c12,0,0.36348766,6850 -24990,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1,0,0.049830593,23724 -25017,CC1CCCC(C)N1C(=O)CSCc1ccc(Cl)cc1,0,0.24925756,12392 -25035,CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.090714656,23028 -25037,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.1148932,21948 -25066,Cc1ccc(F)cc1NC(=O)CCC(=O)c1cccs1,0,0.13602848,20704 -25071,Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-],0,0.349968,7327 -25072,CC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.16417956,18645 -25090,COc1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1,0,0.5571011,2215 -25104,CC(C)C(C)(C#N)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.41515487,5211 -25110,CCOc1ccc(Nc2nc3cc(S(=O)(=O)N(CC)CC)ccc3o2)cc1,0,0.50551933,3056 -25116,CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1,1,0.8517173,154 -25117,N#Cc1c(N)n[nH]c1CCCN,0,0.29337445,9821 -25139,N#CCSc1nnc(Nc2ccccc2)s1,0,0.2516256,12226 -25151,CN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.20220856,15753 -25164,CCOc1ncccc1C(=O)OCC(=O)c1cccs1,0,0.18188463,17302 -25168,O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1O,0,0.23342201,13474 -25170,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1,0,0.1366712,20658 -25184,Cc1ccc(Cl)cc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1,0,0.38757226,6023 -25190,Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1,0,0.34215853,7653 -25199,CCNC(=S)N/N=C/c1cccs1,0,0.523144,2741 -25212,O=C(COC(=O)/C=C/c1cnc2ccccc2n1)NCC(F)(F)F,0,0.12577307,21348 -25215,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1,0,0.19694234,16101 -25222,COC(=O)c1ccc(CSc2nc3ccc(C)cc3[nH]2)o1,0,0.2910385,9948 -25224,COc1cccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)c1O,0,0.26179358,11621 -25227,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(C)C,0,0.29996234,9499 -25262,Cc1cc(C)cc(OCC(=O)OCC(=O)NCc2ccco2)c1,0,0.16068439,18945 -25299,Cc1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)no1,0,0.16672854,18443 -25302,CCCNC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1,0,0.124060705,21456 -25307,CCNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.22200531,14294 -25311,CC1CCCCC1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.10226186,22591 -25315,CNC(=O)NC(=O)C(C)OC(=O)c1c(C)noc1C,0,0.09637164,22817 -25316,Oc1ccccc1N1CCN(c2ncccn2)CC1,0,0.19741158,16073 -25319,Cc1ccc(S(=O)(=O)/C=C2\NC(=O)CS2)cc1,0,0.36731198,6725 -25338,Cc1cccc(C)c1NC(=O)CC1SC2=NCCN2C1=O,0,0.117289566,21830 -25341,N#Cc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1,0,0.25207567,12210 -25345,Cc1ccc(/C=N/NC(=S)NC(C)C)o1,0,0.7930399,296 -25366,CC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.20634411,15441 -25369,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCCO2,0,0.16811186,18333 -25389,C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1,0,0.3812383,6232 -25394,O=C(O)CSc1ncnc2nc[nH]c12,0,0.11851824,21760 -25399,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.22914195,13747 -25400,O=C(O)CCC(=O)Nc1nc2ccccc2s1,0,0.13061397,21054 -25424,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.40705574,5437 -25429,CN(C)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.13055043,21059 -25477,COc1ccc(-c2onc3ccc(Cl)cc23)cc1,0,0.6949118,774 -25483,CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12,0,0.28168395,10475 -25486,COc1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.26683384,11330 -25491,CCCCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.06749574,23570 -25506,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1,0,0.3714525,6586 -25513,C/C(N)=C(/C#N)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1,0,0.25617048,11944 -25540,CCC(CC)NC(=O)COC(=O)c1cccc(C)c1O,0,0.10377889,22523 -25580,CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2C)cc1,0,0.7579172,448 -25582,CCCCOc1ccc(/C=N/NC(=S)Nc2cc(C)ccc2C)cc1,0,0.7385751,541 -25588,CC(C)(C)NC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.118280776,21772 -25650,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.07798942,23377 -25663,S=C1NC(c2ccccc2)=NCN1c1ccccc1,0,0.46287033,3989 -25666,CCc1cc(/C(Cc2cscn2)=N\O)c(O)cc1O,0,0.46965766,3824 -25677,Cc1cccc(C)c1NC(=S)NN(Cc1ccccc1)c1ccccc1,0,0.46289116,3986 -25682,CC1Cc2ccccc2N1C(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.23141243,13583 -25686,COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.20402408,15591 -25690,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1,0,0.13928466,20494 -25697,O=C(NCCO)C1(c2ccc(Cl)cc2)CCCC1,0,0.2558277,11960 -25704,CN(C)c1cc[n+](/C(C(=S)NCc2ccco2)=C(/[O-])c2ccc(Cl)cc2)cc1,0,0.2644329,11481 -25726,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O,0,0.14246592,20268 -25731,Cc1cc(NC(=O)c2ccc(C)s2)n(-c2ccccc2)n1,0,0.16862704,18290 -25757,CCc1c(C)nc2nc(NC(C)=O)[nH]n2c1=O,0,0.25113752,12255 -25810,COc1ccc(CCNc2nncc(=O)[nH]2)cc1OC,0,0.40672243,5443 -25845,Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.92758894,43 -25865,N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.21750109,14621 -25875,CCC(CC)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.12224026,21550 -25907,CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20322825,15671 -25912,O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccccc1OC(F)F,0,0.14589474,20021 -25920,CCC(C)NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.13031736,21075 -25954,COC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccco2)cc1,0,0.11353701,22018 -25955,Cc1ccc(C)c(/C=N/NC(=S)NCCc2ccccc2)c1,0,0.6065215,1579 -25957,Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1NC(=O)c1ccco1,0,0.18704627,16905 -25976,CCc1oc2c(C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1,0,0.66586155,979 -26005,COCCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.32758465,8241 -26008,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.2623741,11587 -26011,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1,0,0.14008091,20434 -26014,COc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1,0,0.2183265,14567 -26031,Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C)c1,0,0.13224404,20933 -26037,CCC(CC)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC,0,0.10326755,22546 -26042,CCCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.1438641,20158 -26113,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1,0,0.16263965,18785 -26137,Cc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccccc12,0,0.37398458,6480 -26185,CSCc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12,0,0.45375577,4206 -26218,COc1ccccc1NC(=O)Cc1coc2cc(C)ccc12,0,0.42132527,5056 -26270,COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC,0,0.124820225,21405 -26277,CCOC(=O)c1sc(NC(=O)CN(CC(C)C)CC(C)C)c(C(=O)OCC)c1C,0,0.21668571,14680 -26278,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(OC)c1,0,0.091132246,23010 -26310,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.28226045,10443 -26327,CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.08557383,23183 -26363,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1,0,0.32637322,8292 -26378,CCNC(=O)NC(=O)C(C)OC(=O)c1oc2ccc(OCC)cc2c1C,0,0.22410192,14132 -26381,CC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,0,0.30122247,9422 -26393,COc1ccccc1CN(C)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.28437075,10333 -26399,CCC(C)(C)NCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.23470962,13383 -26434,CCOc1ccc(NC(=O)CNc2ccc(C)cc2Cl)cc1,0,0.45240045,4249 -26438,Cc1ccc(SCC(=O)NCCN2C(=O)CSC2=O)cc1C,0,0.101179115,22640 -26452,NC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.054354187,23696 -26503,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.36075875,6950 -26543,NS(=O)(=O)c1cccc(NC(=O)CSc2ccccn2)c1,0,0.18193053,17295 -26555,COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1,0,0.29366928,9809 -26590,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,0,0.45839018,4073 -26620,COC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1,0,0.11495802,21947 -26630,Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccccc1Cl,0,0.5511148,2314 -26632,CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(C)cc1Br,0,0.18102676,17359 -26634,CCn1c(SC)nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SC)n(CC)c2=O)c1=O,0,0.29305512,9845 -26653,COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.19386207,16325 -26669,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2CCOC,0,0.2789117,10631 -26671,CCCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.22109663,14360 -26684,O=C(CSc1nc2ccccc2o1)Nc1nc2ccc(Br)cc2s1,0,0.7123594,666 -26691,CCc1ccccc1N(CC(=O)N/N=C/c1ccc(OC(=O)OC)c(OC)c1)S(C)(=O)=O,0,0.39878425,5694 -26704,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,0,0.418039,5144 -26717,CCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1,0,0.5778089,1939 -26723,CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C/C(C)=N/O)c(Br)c(OC)c(O)c12,0,0.4447265,4435 -26739,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.43230763,4785 -26762,O=C(NCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1,0,0.24075723,12952 -26766,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.35063633,7299 -26769,Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(C)C(=O)n2nc(C)cc2C)cc1,0,0.4989287,3176 -26784,Cc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.27096418,11096 -26808,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccccc1,0,0.28270423,10418 -26819,COc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1,0,0.59414697,1733 -26867,CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.17743894,17630 -26875,Cc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1,0,0.24907196,12412 -26877,O=S(=O)(NCCCc1ccccc1)c1ccccc1,0,0.32292825,8438 -26885,O=C(OC1CCOC1=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.6125703,1513 -26896,Cc1cc([N+](=O)[O-])cc2ncccc12,0,0.50916314,2988 -26902,COC(=O)c1c(C)nc2ccccc2c1-c1ccccc1,0,0.5964115,1712 -26905,O=C(O)CSc1cccc[n+]1[O-],0,0.121186376,21614 -26906,Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.73255056,563 -26918,CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.49336547,3303 -26925,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.24865936,12441 -26926,COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.4289582,4867 -26931,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.18789221,16823 -26935,Cc1ccc(C(=O)C(C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.44791368,4339 -26979,COc1ccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)c(OC)c1,0,0.380296,6268 -26984,Cc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c(C)c1,0,0.3977294,5732 -26994,CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,0,0.39150658,5909 -27001,Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3)c2C)S(C)(=O)=O)c(C)c1,0,0.5240086,2723 -27010,Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O,0,0.8208787,215 -27025,CC(NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1,0,0.25883237,11788 -27026,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1,0,0.31763402,8676 -27029,Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1,0,0.32973805,8149 -27031,Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C,0,0.2134677,14913 -27035,Cc1ccc(C)c(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1,0,0.66011673,1032 -27036,Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1C,0,0.630287,1320 -27038,COC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C,0,0.53776723,2512 -27044,O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1,0,0.56396717,2124 -27075,CCc1sc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)nc1-c1ccccc1,0,0.31875294,8627 -27090,O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.3526239,7232 -27106,COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1,0,0.2668234,11331 -27118,CNS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,0,0.2662943,11362 -27124,Cc1cc(C)c(C)c(S(=O)(=O)N2C(=S)NC(=O)C2C(C)C)c1C,0,0.4732891,3732 -27135,CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.49270934,3315 -27161,Cc1ccc(C=C2C(=O)c3ccccc3C2=O)s1,0,0.69882655,745 -27166,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,0,0.39402655,5853 -27181,CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.28562045,10270 -27182,CC1CC(Nc2ccccc2N)=CC(=O)O1,0,0.2962111,9695 -27183,CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.36523297,6787 -27190,Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.7502667,487 -27191,COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.3868756,6047 -27195,Fc1ccc(-c2nc3ccncc3[nH]2)cc1,0,0.4284748,4878 -27211,CC(=O)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.38608018,6073 -27226,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccccc1,0,0.3140452,8819 -27285,COC(=O)c1c(C)c2c(C)cc3ccccn3c-2c1C(=O)OC,0,0.562214,2141 -27291,Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1C,0,0.2508859,12272 -27304,CCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C(F)(F)F,0,0.48829025,3414 -27324,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.3764353,6397 -27332,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1,0,0.15858348,19100 -27351,CCSc1nn2c(=O)c3ccccc3nc2s1,0,0.25041088,12311 -27352,Cc1nnc(Nc2ccc(Cl)cc2)n(N)c1=O,0,0.37549397,6428 -27361,CCCSc1cc(N2CCOCC2)nc(-c2ccccc2Cl)n1,0,0.3194167,8597 -27370,C=CCN1C(=O)/C(=C\c2ccc(C)cc2)N=C1SCC(=O)NCCC,0,0.18596943,16981 -27394,CC1=NN(C(=O)c2ccc(Cn3nc(C)cc3C)o2)C(O)(C(F)(F)F)C1,1,0.35554755,7135 -27399,CCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(C)on2)n1,0,0.34984866,7331 -27408,CC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1,0,0.37928376,6301 -27409,CCC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1,0,0.53651774,2538 -27412,O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cccc(Br)c2)cc1,0,0.4810209,3561 -27414,CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC,0,0.2907627,9973 -27436,CC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1,0,0.3480332,7413 -27449,CCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1,0,0.68419987,837 -27461,Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1,0,0.5982745,1686 -27470,O=C(CSc1ncnc2c1cnn2CCc1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.12998424,21097 -27473,O=C(Cn1cnc2ccccc2c1=O)c1cccs1,0,0.23488522,13372 -27475,CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCC2,0,0.34329522,7604 -27482,CC(C)CNC(=S)NNC(=O)c1csc2ccccc12,0,0.26859438,11230 -27507,COC(=O)NNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.17017934,18192 -27527,Nc1[nH]ncc1N=Nc1ccc(Cl)cc1,0,0.4264726,4928 -27539,CCNc1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,0,0.6628766,1009 -27540,CCOC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1ccccc1,0,0.65111935,1119 -27543,O=C(Nc1ccccc1)c1ccccc1NC(=O)C(F)(F)F,0,0.2756227,10816 -27561,C=CCc1c(OC)ccc2ccc(=O)oc12,0,0.34846306,7391 -27573,Cc1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C,0,0.25728768,11875 -27579,C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(C)o1,0,0.33311296,8012 -27586,Cc1ccnc(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.95581174,17 -27587,O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12,1,0.6389339,1231 -27593,C/C(=N/OCC(=O)Nc1ccc(C)cc1C)c1cccs1,0,0.3502017,7321 -27606,N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1,0,0.5206601,2777 -27619,C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1,0,0.44771153,4344 -27635,Cc1c([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)nn1C,0,0.4521916,4259 -27636,Cc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.56147623,2156 -27642,O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCOCC1,0,0.25964928,11736 -27645,CC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1,0,0.41492283,5218 -27656,COCC(=O)Nc1ccccc1C#N,0,0.15741083,19206 -27667,COc1ccc(N=c2oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]2)cc1,0,0.7910912,305 -27677,CCO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.22219613,14276 -27684,O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccc(F)cc1,0,0.20069031,15865 -27687,C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1,0,0.544109,2413 -27689,CCc1c(C#N)c(SCCC(=O)Nc2ccc(OC)cc2)nc2c1C(=O)CC(C)(C)C2,0,0.14553177,20050 -27697,CCCc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)c3ccccc3n2)cc1,1,0.93341976,38 -27713,CCN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(OC)cc1,0,0.5937578,1741 -27716,CCCN1C(=O)/C(=C/c2ccco2)SC1=Nc1ccc(OC)cc1,0,0.6579505,1052 -27726,COc1cccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)c1,0,0.49094096,3348 -27741,O=C(Nc1cnn(Cc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2,0,0.27033326,11132 -27759,Cc1cccc(-n2c(-c3csc(C(C)C)c3)n[nH]c2=S)c1,0,0.39243698,5892 -27763,O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1,0,0.4493243,4316 -27771,N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1,0,0.74629664,511 -27787,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.40835264,5406 -27790,Cc1ccc(NCc2ccccc2OCc2ccccc2F)cc1,0,0.59985083,1664 -27805,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(C)cc1,0,0.6607858,1025 -27808,N#C/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.54269624,2434 -27821,CCOc1ccc(N=Cc2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1,0,0.4857846,3466 -27838,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1,0,0.6738498,920 -27856,COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(C)cc1,0,0.5876263,1819 -27863,CCSc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.22434606,14116 -27871,Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1,0,0.7328908,561 -27878,O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Cl)cc1,0,0.41312563,5280 -27885,Cc1ccc(-n2c(-c3nn(C)c(C)c3Cl)n[nH]c2=S)cc1,0,0.35784748,7055 -27887,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc3c2CCCC3)c1,0,0.5145927,2899 -27904,Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1,0,0.17519522,17809 -27907,CCC(CC)C(=O)Nc1ccccc1-n1cccc1,0,0.23053642,13650 -27911,CC1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2Cl)C1,0,0.3869145,6045 -27931,CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O,1,0.75465775,465 -27937,O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1,0,0.36373577,6843 -27948,COc1cccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c1,0,0.7748201,366 -27952,COC(=O)C(NNc1ccccc1)(NC(=O)c1ccccc1F)C(F)(F)F,0,0.26706,11320 -27998,CC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1,0,0.24743807,12524 -28050,Cc1cccc(NC(=O)NNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1,0,0.6675789,972 -28076,CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)C12,0,0.44769758,4345 -28080,Cc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.40471253,5507 -28099,CCc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.34289303,7627 -28132,CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1,0,0.16196243,18834 -28136,CON(C)c1nc(NCC(C)C)nc(OCC#N)n1,0,0.2733494,10943 -28138,CC(C/C=N/NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1,0,0.54568493,2392 -28139,COc1cc(OC)cc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)c1,1,0.79680604,276 -28149,Cc1sc(=NC(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1,0,0.5472265,2370 -28154,COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1,0,0.40101346,5622 -28163,COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)Cc1ccccc1,0,0.2255773,14012 -28189,O=C(NCc1ccccc1)c1cccc(COc2ccccc2Cl)c1,0,0.34550208,7515 -28201,Cc1ccsc1/C=N/NC(=O)c1sccc1C,0,0.5285334,2669 -28272,CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1,1,0.5667315,2078 -28294,O=C(Nc1ccc(Br)cc1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br,0,0.32848668,8201 -28306,CCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1,0,0.52913773,2656 -28307,CCOC(=O)c1nn(-c2ccccc2F)c(C)c1C(C)=O,0,0.24168628,12895 -28308,Nc1ncnc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12,0,0.7735804,373 -28326,CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)NC(c1ccccc1)NC3=O,0,0.5914632,1772 -28327,CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)nnc3c2c1-c1ccc(OC)cc1,0,0.21197708,15009 -28330,Cc1cc([N+](=O)[O-])cnc1NC(C)c1ccccc1,0,0.29437292,9780 -28342,Cc1ccc(/C=C/C(=O)N2CC(C)CC(C)C2)o1,1,0.24009234,13005 -28347,COc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1,0,0.32229203,8469 -28361,Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c(C)c1,0,0.33583158,7895 -28368,Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1,0,0.42328185,5002 -28374,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,0,0.5656903,2095 -28405,CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.47671598,3660 -28417,Cc1cccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)s2)c1,0,0.6343764,1276 -28444,CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)cc2)nc1N,0,0.3013956,9414 -28465,Cc1nnc(NC(=O)c2ccc(Br)cc2)s1,0,0.25304493,12143 -28472,CSCCC(NC(=O)c1ccoc1C)C(=O)O,0,0.1390412,20507 -28475,CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1,0,0.24395382,12745 -28477,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,0,0.22193189,14297 -28489,COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1,0,0.52110654,2771 -28494,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.2939792,9796 -28495,COc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1,0,0.16596258,18503 -28507,CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.2024855,15732 -28520,CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)s1,0,0.49873233,3179 -28522,COc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc(OC)c1OC,0,0.45638925,4127 -28527,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1,0,0.6313815,1310 -28553,COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1cccc(C(F)(F)F)c1,0,0.44286662,4497 -28570,CCCNS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.12189229,21568 -28576,COc1ccc(S(=O)(=O)NCc2cccs2)cc1,0,0.2608691,11669 -28605,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1,0,0.11663288,21866 -28612,Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12,0,0.62168235,1416 -28622,COc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3o2)cc1OC,0,0.2888832,10081 -28636,COc1ccc(Br)c(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1,0,0.7136557,654 -28645,Cc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1,1,0.49727124,3211 -28660,Cc1c(Cl)cccc1NC(=O)C1SC(=Nc2ccccc2)C(c2nc3ccccc3s2)=C1N,0,0.8204999,217 -28661,CCCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.081028625,23307 -28677,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1ccccc1,0,0.45145532,4276 -28695,Oc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1,0,0.8076219,249 -28696,Cn1c(N)c(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.4750632,3691 -28711,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3s2)no1,0,0.28564718,10268 -28721,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(C)C)cc2)N2C(=O)CSC2=N1,0,0.2680984,11260 -28749,CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1,0,0.17936939,17492 -28758,Cc1ccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)cc1,0,0.2825879,10425 -28772,O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1,0,0.45540264,4160 -28782,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.45786926,4089 -28787,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,0,0.4374356,4640 -28811,O=C(N/N=C\c1ccc(Cl)s1)c1cccs1,0,0.5712388,2026 -28826,CC1=NN(c2ccc(F)cc2)C(=O)C1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O,0,0.3002063,9488 -28828,CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O,0,0.63461065,1271 -28847,CCOC(=O)c1cnc2c(C)c(-c3ccccc3)[nH]n2c1=O,0,0.3954205,5807 -28870,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.28421593,10344 -28890,CC(C)CCON=O,0,0.31250152,8881 -28914,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0,0.34178424,7670 -28917,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,0,0.24768902,12508 -28935,Cc1ncc[nH]1,0,0.3421945,7652 -28946,CCCCCCCC(=O)O,0,0.27027252,11136 -28951,ClC=C(Cl)Cl,0,0.6324355,1295 -28953,O=C(O)C(Cl)(Cl)Cl,0,0.44402945,4453 -28961,O=C1CCO1,0,0.2650245,11450 -28976,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0,0.16497417,18570 -28977,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0,0.16497417,18571 -28983,Clc1ccccc1Cl,0,0.38008332,6278 -28989,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0,0.7543285,469 -29000,COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1,0,0.5563123,2230 -29001,C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccccc2)c1,0,0.27165708,11051 -29075,COc1ccc(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)cc1,0,0.61332047,1504 -29124,Cc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)cc1,0,0.38190517,6207 -29130,CCOC(=O)C(NCc1ccco1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.13618858,20690 -29131,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1,0,0.4291428,4861 -29133,O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1,0,0.61785895,1450 -29151,CC(C)CN(CC(C)C)S(=O)(=O)c1cnc(Cl)c(Cl)c1,0,0.3093701,9024 -29159,COc1cc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.5239789,2724 -29163,CN(C)c1ccc(N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1,0,0.77463377,368 -29201,CCOC(=O)C1=C(C)C(c2ccccc2)NC(=S)N1,0,0.30638131,9164 -29202,Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3Cl)n2)cc1,0,0.47038943,3809 -29216,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1,0,0.17257348,18014 -29218,COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1,0,0.77520543,362 -29229,COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1,0,0.76085824,425 -29243,CC(C)(C)NC(=O)C(=O)N/N=C/c1cccs1,0,0.3848743,6115 -29244,CCn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2C)c1C,0,0.31653973,8717 -29308,CCN(CC)C(=S)SC(NC=O)C(Cl)(Cl)Cl,1,0.6511868,1117 -29326,Cc1c(C(=O)CN2CCSCC2)c2ccccc2n1C,0,0.13484216,20780 -29329,COc1cccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c1,0,0.5181303,2823 -29337,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC(C)OC(C)C1,0,0.13255905,20910 -29340,Cc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.3074945,9113 -29345,NC(=O)c1ccccc1OCC(=O)O,0,0.15041606,19712 -29385,COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccccc1F,0,0.8590835,136 -29391,CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2C,0,0.25436738,12054 -29392,N#Cc1c(N)n(CCOC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12,0,0.9047847,68 -29409,Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O,0,0.68427163,836 -29431,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,0,0.20922911,15226 -29448,COc1ccc(NC(=O)Cc2c(O)c3ccccc3[nH]c2=O)cc1,0,0.36823297,6690 -29491,CC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.3330831,8015 -29500,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1,0,0.20473257,15554 -29531,O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc(O)c(-c3ccccc3)cc2o1,0,0.6210974,1424 -29543,Oc1ccc(CNCC2COc3ccccc3O2)cc1,0,0.31123048,8943 -29548,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(Cl)cc2)cc1,0,0.7767024,356 -29558,COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1,1,0.949445,26 -29559,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1,0,0.9731914,3 -29567,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1,0,0.21125934,15063 -29588,COc1cccc(CC(=O)n2nc(N)c3cc4ccc(OC)cc4nc32)c1,0,0.74501544,514 -29597,COCCn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O,0,0.17111957,18128 -29610,COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O,0,0.17454997,17863 -29657,COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccc(C)cc3)n2)cc1,0,0.2672976,11308 -29670,CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC,0,0.17208584,18045 -29675,COc1cccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c1,0,0.1637973,18681 -29739,COC(=O)c1cn(NC(=O)C2CCC(C)CC2)c(=O)c2ccccc12,0,0.08556799,23184 -29754,CCCCNC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.13747011,20594 -29757,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.1524923,19562 -29766,CC(NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1)c1ccccc1,0,0.24855028,12445 -29774,NS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc1,0,0.34610724,7489 -29782,Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1,0,0.2478197,12498 -29800,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl,0,0.60703486,1572 -29803,CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1cccc(F)c1,0,0.59463483,1732 -29814,CCOC(=O)CSc1ncc(OC)c(Sc2ccc(OC)cc2)n1,0,0.36359796,6846 -29825,OC(CNCc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.3615178,6921 -29851,Cc1ccccc1Cn1cnc2c([N+](=O)[O-])c(C)c(C)cc21,0,0.5486029,2352 -29855,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1,0,0.31245765,8882 -29863,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl,0,0.4086717,5398 -29868,CN(C)C(=O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.22481099,14080 -29871,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.44393423,4459 -29876,COc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)on2)cc1,0,0.3598043,6985 -29882,Clc1ccc(-c2cc(CSc3cccc(Cl)c3)on2)cc1,0,0.4720722,3766 -29901,COc1cnc(SCc2ccc(Cl)cc2)nc1Cl,0,0.5112519,2959 -29925,COC(=O)c1ccccc1NC(=O)Oc1ccc(C(C)C)cc1,0,0.26500636,11452 -29929,Cc1cc(C)cc(Oc2nn[nH]n2)c1,0,0.18493749,17050 -29944,CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.45551434,4158 -29972,CC(=O)c1cc(C#N)c(Oc2ccc(Cl)cc2Cl)nc1C,0,0.61752564,1454 -29997,CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1,0,0.6969818,754 -29998,CCOC(=O)Cn1nc(/C=C/c2ccc(C(C)C)cc2)ccc1=O,0,0.4432084,4485 -30021,Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1C,0,0.6391654,1229 -30058,Cc1ccc(C(=O)O/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.6444038,1169 -30063,COc1cccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c1,0,0.46744943,3869 -30066,C=CCN(CC=C)C(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.2662841,11364 -30080,O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.56529605,2100 -30083,CNc1cc(CS(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.37206998,6556 -30115,Cc1ccc(C(=O)NN(C)c2nc3ccccc3nc2C(F)(F)F)cc1,1,0.7318213,564 -30122,Cc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1,0,0.43972042,4575 -30129,COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1,0,0.47719365,3651 -30146,CC(C)Sc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,0,0.24172886,12891 -30169,Cc1ccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)cc1,0,0.6071674,1571 -30182,CCCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.36574978,6771 -30187,COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,0,0.4726115,3747 -30191,CC1=C(C#N)CCC(=O)N1Cc1ccc(C)cc1,0,0.20346574,15645 -30200,Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1,0,0.49130347,3343 -30203,O=C(Cn1cncn1)NCc1ccccc1Br,0,0.18936825,16693 -30207,O=C(Nc1ccccc1)c1ccccc1CC[N+](=O)[O-],0,0.34759164,7431 -30209,OC(COc1ccccc1)CN1CCN(c2ncccn2)CC1,0,0.15087517,19681 -30214,CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.2964025,9684 -30223,CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.36574978,6772 -30241,Clc1cc(Sc2ccc(Br)cc2)nnc1-c1ccccc1,0,0.65300167,1099 -30245,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1cccc(Cl)c1,0,0.36757904,6714 -30258,O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1,0,0.3732309,6507 -30271,COc1ccc(CNC(=O)/C=C/c2ccc(OCCCF)cc2)cc1OC,0,0.45932814,4056 -30275,O=C(c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1)N1CCOCC1,0,0.32760504,8240 -30288,Cc1cc(C(F)(F)F)c(C#N)c(Sc2ccccc2)n1,0,0.6535579,1091 -30295,Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl,0,0.3783802,6339 -30297,O=C(NNC(=O)c1ccccc1-n1cccc1)c1cccc(Cl)c1,0,0.31300616,8860 -30325,Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1C,0,0.5647555,2108 -30329,N#Cc1c(-c2ccccc2)ccnc1Oc1ccccc1,0,0.66313326,1000 -30362,CCN(CCO)c1cc(Cl)nc(SC)n1,0,0.35784823,7054 -30368,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1cccc(C(F)(F)F)c1,1,0.93920964,33 -30409,Cc1cc(C)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.5544306,2265 -30412,COC(=O)CC1COc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1,0,0.17971984,17467 -30440,CN1C(=O)S/C(=C/c2cccnc2)C1=O,0,0.4920684,3328 -30454,CCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.43454522,4726 -30488,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)cc1,0,0.25975728,11730 -30497,C=CCn1c(-c2cccn(Cc3cccc(Cl)c3)c2=O)n[nH]c1=S,0,0.41467088,5232 -30498,CN1OC(COC(=O)c2ccc(Cl)cc2Cl)CC1c1ccccc1,0,0.16340287,18727 -30508,c1ccc(Oc2cnc3ccccc3n2)cc1,0,0.32371664,8407 -30515,O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1cccc(Cl)c1,0,0.4500497,4297 -30517,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1,0,0.52928746,2652 -30532,CC(C)Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1,0,0.54341936,2424 -30535,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1,0,0.3503682,7312 -30548,CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.34420174,7566 -30554,CCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1-c1ccccc1,0,0.46831697,3857 -30590,O=C(CSc1c(Cl)cccc1Cl)N1CCC(c2nc3ccccc3s2)CC1,0,0.44419006,4447 -30592,N#CCOC(=O)c1sccc1-n1cccc1,0,0.2797163,10581 -30595,O=C(CCl)NNc1cccc(Cl)n1,0,0.88526225,97 -30630,FC(F)(F)c1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.6791554,882 -30636,Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.543867,2417 -30637,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.47142303,3780 -30638,COc1ccc(OC)c(NC(=O)c2ccc(-n3cccn3)nc2)c1,0,0.2973791,9631 -30640,Cc1ccc(CN=C2Nc3ccccc3CS2)cc1,0,0.40867293,5397 -30645,N=c1c2cn[nH]c2ncn1Nc1ccccc1F,0,0.29569265,9718 -30662,Cc1cc(Nc2ccc(F)cc2)nc(N)n1,0,0.44508755,4421 -30678,Nc1ccccc1C(=O)NNc1ncc(C(F)(F)F)cc1Cl,1,0.36787358,6707 -30687,Clc1ccc(-c2nnc3n2CCCC3)cc1,0,0.19570996,16195 -30725,O=C(CF)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.5296387,2648 -30746,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1,0,0.3529277,7220 -30759,Cc1cccc(/C(N)=N/OC(=O)c2cccs2)c1,0,0.2206558,14397 -30772,CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.28523222,10290 -30790,Cc1ccc(NCCC(=O)c2cccs2)cc1Cl,0,0.18028735,17417 -30792,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C(C)C)c1ccc(C)cc12,0,0.32522088,8343 -30894,Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1,0,0.7530494,474 -30901,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)N2CCCC2)cc1,0,0.17285272,17992 -30915,CCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-],0,0.47951528,3591 -30916,CC(C)(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24049197,12975 -30923,Cc1cccc(-n2c(C)n[nH]c2=S)c1,0,0.19161424,16512 -30946,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1,0,0.14141381,20342 -30953,Cc1ccnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1,1,0.92293847,51 -30973,COC(=O)c1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc(C(=O)OC)c1,0,0.48529294,3477 -30974,CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1,0,0.43621325,4673 -30985,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.50088257,3142 -30988,Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])n1,0,0.41489896,5220 -30991,Cn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21,0,0.75451046,467 -31006,Cc1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)n1,0,0.20797813,15326 -31033,COc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OC,0,0.23116034,13600 -31078,O=C(c1ccco1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.24460006,12705 -31079,COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC,0,0.7872535,319 -31095,CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc([N+](=O)[O-])c1,0,0.13715494,20622 -31098,C/C(=N\NC(=O)C(C)Sc1ccccc1)C(C)(C)C,0,0.21861206,14547 -31112,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NC(C)c1ccccc1,0,0.7197718,629 -31117,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccccc2)n1,0,0.6251068,1381 -31119,O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1,0,0.74232733,525 -31130,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccn2C)n[nH]1,0,0.670133,956 -31155,Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)N(C(C)C)C1=O,0,0.59527236,1722 -31178,CSc1ccc(Cl)c(C(=O)NCCOc2ccccc2)c1,0,0.35551062,7138 -31191,CCn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=Nc1ccccc1,0,0.7127466,664 -31196,Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,0,0.27079976,11108 -31202,COC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.41000792,5361 -31215,COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1C,0,0.7154278,645 -31239,Cc1c(/C=C/C(=O)c2ccccc2)cnn1C,0,0.7825929,335 -31244,CNc1oc(-c2ccc(Cl)cc2)nc1P(=O)(c1ccccc1)c1ccccc1,0,0.56968075,2043 -31254,COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)cc1Cl,0,0.43414482,4735 -31255,COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1,0,0.43268466,4775 -31258,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,0,0.34849963,7387 -31277,Cc1ccc(-c2cc(C(=O)NN=C3CCCC3)c3ccccc3n2)cc1,0,0.7215835,617 -31296,CCOC1(OCC)C(c2ccc(N)cc2)C(C#N)(C#N)C1(OCC)OCC,0,0.32043433,8548 -31299,CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc21,0,0.5481465,2360 -31304,O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,0,0.64798784,1148 -31306,Cc1ccc2c(n1)CC(C)(C)CC2=O,0,0.13215135,20941 -31312,Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S,0,0.19050367,16606 -31329,Clc1ccccc1/C=N/Nc1nc2c(s1)CCCC2,0,0.547117,2373 -31339,Cn1c(=O)n(CC#N)c2ccccc21,0,0.24362622,12768 -31372,CCCCCCCC(=O)N/N=C/c1ccco1,0,0.26092765,11663 -31380,Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cc1[N+](=O)[O-],0,0.55901825,2183 -31383,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1,0,0.18358637,17161 -31389,COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1,0,0.2711292,11085 -31401,CCC(C)c1ccc(Nc2ncccc2C#N)cc1,0,0.35008097,7324 -31406,O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Br)cc1,0,0.7236835,605 -31410,Cc1ccccc1-n1c(C)nc2sccc2c1=O,0,0.3863845,6064 -31456,O=C(NNC(=S)Nc1ccccc1)C1CC1,0,0.18507947,17031 -31461,O=c1ncn(-c2ccccc2F)c2ncccc12,0,0.36229447,6891 -31465,CCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.1397472,20460 -31467,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1,0,0.38679376,6048 -31530,Cc1ccc(NC(=S)NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.40637502,5460 -31533,O=C(Nc1ccccc1[N+](=O)[O-])c1nc[nH]c1C(=O)NCCO,0,0.29410157,9791 -31560,CCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.36883235,6670 -31567,Cc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-],0,0.8577331,140 -31589,CCCC(C)NNC(=O)c1cc2ccccc2[nH]1,0,0.31108102,8952 -31601,CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1CC,0,0.37169653,6574 -31610,CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)COc1ccccc1C,0,0.54454595,2406 -31621,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.5159191,2873 -31623,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,1,0.43009222,4838 -31626,CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.4903777,3362 -31659,CCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC,0,0.27102715,11092 -31688,CCCCNC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.10422815,22501 -31713,CCCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.32545093,8335 -31720,Cc1ccc(CNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1,0,0.32260808,8456 -31723,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.43358836,4746 -31792,O=C(NCC1CCCO1)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.086438365,23156 -31796,Cc1cc(C)cc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.13184626,20966 -31812,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.5180315,2826 -31813,CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1,0,0.47167805,3776 -31837,O=C(NCc1ccc(C(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.4537488,4207 -31839,COc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1,0,0.46512064,3927 -31841,O=C(NCc1ccc(OC(F)(F)F)cc1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.4701659,3814 -31845,C=CCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O,0,0.10334355,22541 -31850,COc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1,0,0.10130727,22633 -31855,C=CCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.11125078,22145 -31899,CCCn1nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2c1OCC,0,0.3834293,6150 -31906,CCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC,0,0.37520513,6440 -31915,COc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccco1)=N2,0,0.71389794,652 -31928,O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12,0,0.7769097,355 -31930,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.26508498,11446 -31941,C/C(=N\Nc1nccnc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.3268866,8268 -31947,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4OC)CC3)n2)c1,0,0.3295237,8158 -31979,CCc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.3838675,6136 -31981,Cc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1C,0,0.34842804,7395 -31982,Cc1cc(C)cc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.3529057,7222 -31995,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(C)=O,0,0.24633679,12596 -32017,CC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1,0,0.14634714,19996 -32027,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1c(Cl)cccc1Cl,0,0.18876727,16748 -32030,O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccccc1Cl,0,0.11483996,21951 -32067,Cc1cccc(C)c1NC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.60120004,1641 -32074,CC(=O)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.6902101,800 -32087,CCc1ccc2c(c1)cc(CN(C(=S)Nc1cccc(C)c1)C1CC1)c1nnnn12,0,0.51087666,2968 -32113,CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S,0,0.37716863,6369 -32139,COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccc(Cl)cc4)CC3)n2)c1,0,0.38715643,6036 -32140,Cc1ccc(C(=O)NNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.19529748,16231 -32141,Cc1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1C,0,0.3099896,8995 -32153,CC(C)OC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.24727464,12539 -32174,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1-c1ccncc1,0,0.16990852,18208 -32190,Cc1ccc(C(=O)NNC(=O)C(C)Sc2nc(N)cc(N)n2)cc1,0,0.37994125,6283 -32191,COc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1OC,0,0.7270841,584 -32192,C=CCC(CC=C)(NC(=O)c1ccccc1)c1ccccc1,0,0.45621696,4133 -32201,COc1ccc(OC2C(=O)N(Cc3ccc4c(c3)OCO4)C2c2sccc2C)cc1,0,0.3469633,7453 -32237,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,0,0.38493598,6111 -32255,CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1,0,0.3952893,5813 -32273,Cc1ccc(C)c(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1,0,0.37064052,6608 -32281,CC(SCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.39214423,5896 -32285,O=C(CNC(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.25370637,12102 -32292,O=C(NCCCn1ccnc1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.19486476,16263 -32301,Cc1cc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2cc1C,0,0.34600303,7493 -32303,Cc1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1,0,0.5732258,2004 -32307,O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)ccc1[N+](=O)[O-],0,0.50206465,3118 -32319,COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccccc1C,0,0.6411565,1210 -32345,COC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.22088017,14375 -32356,Cc1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-],0,0.795581,284 -32391,CCOc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1,0,0.48465425,3488 -32402,Cc1c(C(c2ccc([N+](=O)[O-])cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.16190627,18843 -32404,Cc1ccc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C,0,0.2490574,12413 -32433,CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1,0,0.2757565,10809 -32455,CCC1NC(=S)N(C2CCCCC2)C1=O,0,0.09215151,22971 -32458,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCC,0,0.3516397,7268 -32462,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCO2,0,0.29850253,9579 -32502,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1,0,0.22756544,13872 -32503,S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1,0,0.34621024,7485 -32516,Clc1ncnc2c1oc1ccccc12,0,0.37968042,6291 -32517,COc1ccccc1NC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C,0,0.53840625,2503 -32529,COc1cc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC,0,0.45826057,4076 -32536,CCCCCCCCCSc1n[nH]c(N)n1,0,0.21311048,14941 -32545,COc1cc(/C=C(/C#N)c2ccc(C)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.7413933,535 -32548,CCC1(CC)Cc2ccccc2C(=C(C#N)C#N)N1,0,0.35406217,7177 -32557,CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)c1ccccc1,0,0.48869476,3400 -32561,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(CC)cc4cc3c2N)n1,0,0.5219699,2756 -32566,COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1,0,0.59475535,1728 -32567,Cc1ccc(C)c2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc12,0,0.88786894,93 -32582,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.22443391,14107 -32599,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccn1,0,0.4032079,5555 -32625,COc1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3C)c(=O)c2c1C,0,0.4773343,3647 -32638,COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.35246435,7240 -32639,CCCN(CCC)c1nc(Cl)nc(NCc2ccco2)n1,0,0.4402232,4565 -32672,Cc1ccc(C(=O)NNC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.09788321,22771 -32681,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccco1,0,0.62543577,1377 -32682,COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)CC#N,0,0.15764771,19175 -32694,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1,0,0.119881295,21693 -32697,O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccccc1)C(=O)Cc1cccs1,0,0.14186421,20314 -32716,COCCNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.4496211,4303 -32717,CCOC(=O)c1cc(CC)sc1NC(=S)NC(C)=O,0,0.33098465,8097 -32721,Cc1ccc(NC(=O)NC2(C(=O)NCc3ccccc3)CCCCC2)cc1,0,0.3065623,9155 -32734,Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Cl)cc1)=N2,0,0.7140673,651 -32751,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(CC(C)C)C(=O)NCC3CCCO3)n2)cc1,0,0.05999924,23657 -32755,CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C,0,0.33679277,7852 -32757,CC(=O)Nc1c(NCC(C)C)c2ccccc2oc1=O,0,0.22750841,13878 -32772,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2C)cc1,0,0.2824037,10433 -32795,Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4cccs4)c3)nc2c1,0,0.48963666,3379 -32797,CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccc(C)cc1,0,0.6781402,891 -32842,COCCN(C(=O)Cc1cccs1)C(C(=O)NCc1ccc(OC)cc1)c1ccccc1,0,0.22341722,14178 -32846,COc1cccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)c1,0,0.26483732,11462 -32852,CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1,0,0.37747723,6360 -32861,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.11853398,21759 -32871,CCc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1,1,0.43604395,4679 -32873,Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)c(C)c1[N+](=O)[O-],0,0.27004856,11151 -32895,CC(C)(C)NC(=O)CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2,0,0.16119467,18902 -32923,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1,0,0.7923654,300 -32927,O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.23189098,13561 -32937,CCc1c(C)nc2ccc(Br)cc2c1Cl,0,0.59360427,1744 -32941,Nc1sc2c(c1C(=O)c1ccccc1)CCCC2,0,0.4663346,3891 -32965,N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N,0,0.9310938,40 -32973,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2ccn[nH]2)cc1OC,0,0.2381523,13119 -32975,CC(C)c1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.13640691,20673 -32978,Cc1cc(C)c2c(N=NN(C)C)[nH]nc2n1,0,0.58197695,1886 -32999,COc1ccc(CCNC(=O)C(=O)NCc2ccccc2)cc1OC,1,0.23628497,13261 -33018,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,0,0.37399742,6479 -33031,CSc1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1,0,0.7014585,726 -33039,COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccccc1F,1,0.8955614,81 -33046,Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.31095353,8957 -33055,CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.52749926,2681 -33056,Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1,0,0.33660826,7859 -33059,NS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.36887395,6668 -33069,COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C,0,0.45919272,4059 -33077,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1C,0,0.5662023,2090 -33088,CC(CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.40644652,5455 -33093,Cc1cc(C)nc(NC(=O)C(C)C)n1,0,0.2859972,10246 -33122,CC(=O)c1nc(N2C(=O)CC(Cc3cccc(C)c3)C2=O)sc1C,0,0.20084931,15853 -33125,CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCCC3)c12,0,0.45217127,4260 -33137,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1,0,0.36483788,6806 -33150,CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)s1,1,0.7132063,660 -33156,CC(=O)Nc1cccc(-c2csc(Nc3ccccn3)n2)c1,0,0.376573,6391 -33178,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.30129674,9419 -33186,Cc1ccc2cc(C=C(C#N)C#N)c(N3CCCCC3)nc2c1,0,0.6832782,847 -33201,CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21,0,0.5205041,2781 -33217,NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccc(F)cc2)cc1,0,0.37581113,6422 -33226,C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1,0,0.37641144,6399 -33255,O=[N+]([O-])c1cc(Cl)cc(/C=N\Nc2ccccn2)c1O,1,0.8950671,83 -33271,CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1,0,0.19484545,16265 -33289,Cc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C,0,0.30697447,9140 -33338,CC(C)n1nnnc1SCC(=O)NNC(=O)C1CCCCC1,0,0.068799704,23557 -33342,Cc1cc2nc(N)sc2cc1[N+](=O)[O-],0,0.44845983,4328 -33358,O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.3359218,7890 -33388,Cc1ncc([N+](=O)[O-])n1CC(=O)NCc1ccccc1,0,0.24516845,12661 -33411,Cc1ccc(-c2cc(C#N)c(=O)n(Cc3c(Cl)cccc3Cl)c2)cc1,0,0.71686053,636 -33432,CC(C)CC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.22607444,13980 -33433,CCOc1nc(-c2ccccc2Cl)ccc1C#N,0,0.695254,768 -33435,CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.42295894,5007 -33493,CS(=O)c1ccccc1COC(=O)Nc1cccc(Cl)c1,0,0.3478844,7418 -33494,O=c1c2cc(Br)ccc2nc(-c2cccc(C(F)(F)F)c2)n1O,0,0.59467256,1730 -33497,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.57860804,1931 -33508,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1,0,0.29139566,9932 -33510,CSc1nc(Oc2ccc(F)cc2)c2ccccc2n1,0,0.55795544,2196 -33517,Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1,0,0.5418886,2451 -33563,NC(=S)Nc1cccc2cccnc12,0,0.5212509,2767 -33578,O=C(O/N=C1\CCCc2ccccc21)c1cccc(Cl)c1,0,0.4713628,3782 -33579,Cc1cccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)c1,0,0.5362749,2545 -33601,CC(O)(CS(=O)(=O)Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.18491617,17055 -33602,O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccccc1,0,0.5349787,2564 -33619,CN(C)c1nc(Cl)cc(N2CCOCC2)n1,0,0.31355855,8841 -33624,c1ccc(CSc2snnc2-c2ccccc2)cc1,0,0.23716809,13197 -33633,O=c1cc(CO)occ1OCc1cccc(F)c1,0,0.26264578,11577 -33645,Clc1cccc(Cl)c1/C=C/c1nc2ccccc2[nH]1,0,0.8871617,95 -33657,COc1ccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)cc1,0,0.2156094,14765 -33666,FC(F)(F)c1cccc(Cn2nnnc2-c2cc(Cl)cc(Cl)c2)c1,0,0.44677147,4371 -33669,Cc1cc(C)cc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1,0,0.47713286,3654 -33676,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1C(F)(F)F,0,0.5184678,2817 -33682,COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1,0,0.4889168,3390 -33684,FC(F)(F)c1cccc(Cn2nnnc2-c2ccc(Cl)cc2)c1,0,0.3917925,5904 -33686,COc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1,0,0.35779804,7060 -33690,CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21,0,0.5148779,2894 -33692,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1,0,0.35288966,7224 -33694,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Oc1cccc(Cl)c1,0,0.5481086,2361 -33700,COc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2,0,0.24834087,12462 -33720,C/C(=N\OCc1ccc(Cl)cc1)c1ccc(CC#N)s1,0,0.26542076,11424 -33758,COc1ccccc1NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O,0,0.46438295,3947 -33766,COc1ccc(C(=O)/C=C/N(C)C)cc1,0,0.47176906,3772 -33771,CN1OC(COC(=O)c2ccc(Cl)cc2)CC1c1ccccc1,0,0.12855427,21186 -33794,CCOC(=O)/C(C#N)=C/c1ccc(-c2ccsc2C(=O)OC)o1,0,0.52056354,2780 -33798,FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1,0,0.8082762,248 -33800,O=C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl,0,0.43728217,4643 -33816,COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc1,0,0.536815,2535 -33829,Cc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1,0,0.4898502,3374 -33843,Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(F)cc1,0,0.32406697,8392 -33854,COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3,0,0.5627106,2136 -33855,COc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1,0,0.39130744,5917 -33868,Cc1nc2cc(CC(=O)O)ccc2o1,0,0.119818576,21700 -33884,O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.61591125,1471 -33890,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.34142953,7685 -33895,CC(C)OC(=O)c1nnc(-c2ccccc2)nc1OC(C)C,0,0.10716968,22354 -33908,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1,0,0.5927705,1755 -33917,O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1,0,0.588644,1809 -33931,COc1ccc(C(=O)c2ccc(CC#N)s2)cc1,0,0.2999549,9501 -33935,CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.32705864,8261 -33940,CCn1c(SCc2ccc(F)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.20168309,15792 -33962,CC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.17667899,17694 -33964,C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,0,0.6028366,1622 -33970,COc1ccccc1NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)ccc1=O,0,0.5126253,2928 -34030,C=CCNC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.30265656,9356 -34031,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1,0,0.23087502,13621 -34048,CCOC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.3236349,8411 -34050,O=C(c1cnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl,0,0.6886388,811 -34053,CNc1ncc(C(=O)c2ccc(Cl)c(Cl)c2)s1,0,0.44400105,4457 -34072,O=C(c1ccccc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.23568876,13307 -34073,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccccc1Cl,0,0.4136587,5259 -34086,Clc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1,0,0.6872036,816 -34109,Cc1ccc(NC(=O)Cc2ncc(C(F)(F)F)cc2Cl)cc1Cl,0,0.34409449,7570 -34119,O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.34683722,7456 -34129,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1,0,0.25326133,12129 -34199,N#Cc1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1,0,0.25505772,12012 -34206,CNC(=O)NC(=S)NC(=O)c1ccc(OC)cc1,0,0.5004326,3152 -34213,Cc1ccc(C(=O)N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)cc1,0,0.5001403,3156 -34218,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1,0,0.15327533,19514 -34221,O=C(c1ccc(Cl)cc1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.49190676,3332 -34262,O=C(/C=C\NCC(=O)c1ccccc1)c1ccccc1,0,0.50051177,3150 -34263,CNC(=O)c1csc(-c2ccccc2)n1,0,0.32268384,8450 -34271,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2ccccc2Cl)c1C(=O)OC,0,0.2643923,11483 -34273,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1Cl,0,0.36711675,6736 -34277,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1,0,0.55511284,2252 -34288,CN(C)/C=C/C(=O)c1cccc(Cl)c1,0,0.4194298,5113 -34304,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.47687355,3657 -34326,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1,0,0.6504796,1125 -34358,COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20367093,15624 -34365,N#Cc1cnn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc12,0,0.49569625,3259 -34367,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,0,0.3238067,8405 -34387,Clc1ncc(CN2CCN(Cc3ccccc3)CC2)s1,0,0.3065005,9160 -34395,N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N,0,0.70323324,709 -34431,CSc1nc2c(c(OC(=O)c3cccc(Cl)c3)n1)CCCC2,0,0.48287407,3523 -34436,COc1ccnc(Oc2ccc(C)cc2C)c1C#N,0,0.6717115,942 -34442,O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1,0,0.41712454,5166 -34460,COc1ccnc(Oc2ccccc2)c1C#N,0,0.40995783,5362 -34474,COc1ccnc(NCc2ccc(Cl)cc2)c1C#N,0,0.57991856,1916 -34480,Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)cc1,0,0.42271772,5014 -34491,Cc1ccc(NC(=O)N/C=C/c2ccccc2)cc1,0,0.5901693,1787 -34493,CC(=N\Nc1ccc(Cl)cc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.36800754,6702 -34528,COCc1cc(Sc2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1,0,0.5012406,3130 -34531,O=C(Nc1ccc(Br)cc1)C1CCC(=O)N1Cc1ccccc1Cl,0,0.19084202,16576 -34533,Cc1ccccc1NC(=O)OCc1cccnc1Sc1ccc(Cl)cc1,0,0.4664938,3885 -34557,Clc1ccc(-c2nc3ccccn3c2CN2CCOCC2)cc1,0,0.40697312,5440 -34594,Cc1ccc(CC(=O)NCCS(=O)c2ccc(Cl)cc2)cc1,0,0.26861486,11228 -34637,COc1ccc(/C=C2\C(=O)NCC(=O)N2Cc2ccccc2)cc1,1,0.5485975,2354 -34644,ONC(=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.4772094,3649 -34662,O=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1,0,0.60569054,1589 -34668,CO/N=C/NC(=O)c1c(OC)ccnc1Oc1cccc(C(F)(F)F)c1,0,0.54460233,2405 -34672,CCSc1ncc(/C=N/Nc2ccc([N+](=O)[O-])cc2)n1C,0,0.38604477,6074 -34678,CCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1,0,0.26866022,11223 -34680,Cc1ccccc1C(=O)Nc1nc(=S)ss1,0,0.16630197,18482 -34689,COC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.5150258,2887 -34701,Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1,0,0.66247165,1012 -34710,Cn1nc(-c2ccccc2)c(C(O)c2ccc(Cl)cc2)c1Cl,0,0.7043771,702 -34717,COC(=O)c1ccc(NC(=O)c2ccc(F)cc2)o1,0,0.16690303,18432 -34718,COc1ccc2nc(SCC(=O)Nc3ccc4sc(C)nc4c3)c(C#N)cc2c1,0,0.65551996,1071 -34720,C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S,0,0.44333813,4479 -34725,CCc1ccc2nc3n[nH]c(N)c3cc2c1,0,0.70776016,687 -34798,Cc1sc(N/N=C/c2cccnc2)nc1-c1ccc(Cl)cc1,0,0.7480438,502 -34799,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1cnc(-c2ccccc2)s1,0,0.70346,708 -34828,O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1,0,0.58232754,1884 -34837,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.3104276,8980 -34849,CCOC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(Cl)cc1,0,0.5670903,2070 -34850,O=C(N/N=C/c1ccc(F)c(F)c1)c1cc2c(s1)-c1ccccc1CC2,0,0.78168243,338 -34877,Cc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,0,0.7209382,621 -34887,N#Cc1cc(S(=O)(=O)c2ccccc2)c(N)[nH]c1=O,0,0.4412843,4537 -34911,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccccc1,0,0.42140493,5052 -34921,Cc1ccc(C(=O)Nc2onc(C)c2C#N)cc1,0,0.42948198,4852 -34924,COc1ccc(CNc2ncnc3cc(OC)c(OC)cc23)cc1,0,0.4589176,4065 -34930,Clc1cccc(Cl)c1CON/C=N/c1ncnc2sccc12,0,0.46590716,3907 -34944,Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)Nc1ccc(F)cc1,0,0.4895816,3381 -34949,CCN(CC)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.18944238,16686 -34970,O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.22551103,14022 -34977,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1,0,0.21063457,15115 -35018,O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1cccc(Cl)c1,0,0.543026,2431 -35021,CC(Oc1ccc(Cl)cc1)c1ccnn1S(=O)(=O)c1ccccc1,0,0.35058153,7304 -35023,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(Cl)cc1,0,0.46853775,3850 -35029,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1,0,0.48098913,3562 -35035,CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,0,0.2623555,11589 -35039,Fc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c(F)c1,0,0.34427765,7563 -35044,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1,0,0.33296326,8023 -35046,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2,0,0.43240657,4781 -35067,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccccc1,0,0.5449544,2400 -35073,CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cc1,0,0.69495136,772 -35112,Cc1cc(C)cc(Oc2ccccc2/C=C\C(=O)O)c1,0,0.71504307,646 -35137,Cc1cc(C)cc(NC(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)c1,0,0.402508,5569 -35148,O=S(=O)(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1,0,0.40187255,5592 -35156,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccccc2Cl)c1C,0,0.39398524,5857 -35157,N/C(COc1ccccc1)=N\NS(=O)(=O)c1ccccc1,0,0.2896443,10027 -35163,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.20337375,15659 -35185,CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1,0,0.4847056,3487 -35186,Cc1nc2ccccc2cc1OCc1ccc(F)cc1,0,0.3979778,5726 -35206,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)cc1,0,0.44578493,4400 -35213,CC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.23455971,13393 -35219,COc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccc(CC(=O)O)cc32)cc1,0,0.22593056,13992 -35236,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(F)cc1,0,0.22143129,14331 -35244,CCCCCCCCn1cnc2c(N)c(C)c(C)cc21,0,0.41613585,5188 -35247,CC(=O)/C=N/Nc1ccccc1,0,0.30799508,9091 -35256,Cc1noc2ncnc(Oc3ccc(F)cc3)c12,0,0.3761847,6411 -35263,CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.27951962,10597 -35287,C(=N/c1ncnc2sccc12)\NOCc1ccccc1,0,0.32665172,8278 -35292,COc1cccc(COc2cc3ccccc3nc2C)c1,0,0.36794168,6704 -35321,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Cl)c2n1,0,0.46655923,3883 -35330,CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1,0,0.46393442,3958 -35331,Cc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1,0,0.45782197,4093 -35334,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl,0,0.43817335,4615 -35349,C/C(CC(=O)Nc1cccc(Cl)c1)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.3112493,8941 -35351,CCn1c(SCC(=O)N/N=C/C(C)=C/c2ccco2)nnc1-c1ccccc1,0,0.45568293,4150 -35374,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c4ccccc4n(C)c3s2)cc1,0,0.56998426,2038 -35383,Cc1cc(C)nc(SC(C)C(=O)N/N=C/c2cccs2)n1,0,0.57998407,1913 -35425,O=C(/C=C/c1ccco1)NCC1CCCO1,0,0.22232138,14263 -35440,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(CC)C2,0,0.35888702,7018 -35443,Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1,0,0.7663315,398 -35445,C/C(=C\C(=O)N1CCc2ccccc21)C(=O)O,0,0.28463763,10321 -35449,CCN(CC)c1ccc(CN(C)CCc2ccc(OC)c(OC)c2)cc1,0,0.6713219,945 -35452,COc1cc(CN2CCCC(C)C2)cc([N+](=O)[O-])c1O,0,0.3351698,7921 -35486,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1O,0,0.6132822,1505 -35494,Cc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-],0,0.3031946,9328 -35500,O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1,0,0.24125317,12920 -35526,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)NC1=S,0,0.6317316,1306 -35549,Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1,0,0.48512405,3481 -35550,CCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,0,0.29505506,9743 -35553,Cc1ccc(Sc2cc(Cl)nc(N)n2)cc1,0,0.42622715,4937 -35554,CON1C(=O)C(=O)N(OC)C(C)(C)C1C,0,0.14174014,20320 -35556,O=C(N/N=C\c1ccc(F)cc1)c1csnn1,0,0.40049225,5637 -35562,COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1cccs1,0,0.24593781,12618 -35566,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC,0,0.63389665,1284 -35585,COc1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1,0,0.34871984,7373 -35596,CCCC(=O)NC(=S)Nc1ccccc1F,0,0.4377134,4627 -35598,O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1,1,0.5776499,1941 -35601,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.37393633,6484 -35604,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1,0,0.2419231,12870 -35615,Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.78501374,325 -35641,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1cccnc1,0,0.22846672,13798 -35655,CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,0,0.37404212,6478 -35663,Oc1ccccc1-c1cc(-c2ccccc2)no1,0,0.57153255,2023 -35677,CCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.22946252,13724 -35682,Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-],0,0.4158174,5195 -35698,O=C(Cc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1,0,0.34853283,7385 -35700,COc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1,0,0.5634984,2129 -35704,CC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-],0,0.37239945,6548 -35705,Cc1ccc(-c2csc(N/N=C/C=C/c3ccccc3)n2)cc1,0,0.6844323,834 -35711,O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.16950612,18225 -35756,COc1ccc(OC)c(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1,1,0.86627084,125 -35757,COc1ccc(NC(=S)NCc2ccco2)cc1,0,0.39317834,5873 -35763,S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,0,0.31652668,8718 -35773,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)c(Cl)c1,0,0.35338816,7201 -35778,COc1cc(C)ccc1OCCCOc1ccccc1Br,0,0.25481793,12029 -35779,CCOc1ccccc1OCCCOc1ccc(C)cc1Br,0,0.32966843,8151 -35783,CCOc1ccccc1OCCOc1ccc(F)cc1,0,0.27585202,10804 -35784,CCOc1ccc(OCCOc2cccc(C(F)(F)F)c2)cc1,0,0.24406402,12735 -35797,COc1cccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)c1,0,0.79937315,268 -35800,Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O,0,0.27926713,10613 -35805,CCOC(=O)C1C(c2ccc(O)c(OCC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.3255744,8330 -35849,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccc(Cl)c(Cl)c1,0,0.54996467,2333 -35866,O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1,0,0.3661474,6759 -35873,CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1,0,0.4065246,5452 -35880,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Br)cc1,0,0.37733743,6366 -35882,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.44118705,4540 -35883,O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1,0,0.39536977,5809 -35898,O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccnc1,0,0.6166904,1465 -35905,CCCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1,0,0.44003558,4571 -35925,CC(C)NC(=O)C(=O)N/N=C/c1ccco1,0,0.28986904,10017 -35927,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nonc1N,0,0.26696154,11325 -35934,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccs1,0,0.31515938,8774 -35939,CC(CNc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br,0,0.22563739,14009 -35945,Brc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1,0,0.7105132,677 -35958,COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O,0,0.38715005,6037 -35961,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)cc1,0,0.17686458,17682 -36002,COC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC,0,0.5368253,2534 -36003,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.29242006,9878 -36022,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(Cl)cc1,0,0.29510403,9741 -36033,CSc1ccc(/C=N\NC(=O)CNc2ccc(C)cc2)cc1,0,0.61081374,1541 -36048,Cc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.38497207,6108 -36065,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.27530202,10832 -36078,S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1,0,0.3454049,7522 -36084,Cn1cccc1/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.30348563,9306 -36087,Cc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1,0,0.8192083,219 -36090,S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1,0,0.4475368,4348 -36096,CCOc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,1,0.36900705,6666 -36104,CCCCC1(Cc2ccc(OC)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.45865774,4070 -36118,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccn2)c1,0,0.34369156,7588 -36120,Cc1cccc(NC(=O)/C(C#N)=C\c2cccnc2)c1,0,0.42228606,5031 -36144,CN(C)CCNC(=S)Nc1ccc(Cl)cc1,0,0.45359275,4214 -36151,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.48901248,3387 -36172,OCCN1CCN(C(=S)NCCc2ccccc2)CC1,0,0.20856617,15277 -36175,COc1cccc(OC)c1C(=O)NN1CCCCC1,0,0.1911589,16549 -36206,Cc1cc(C)nc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1,0,0.43894163,4594 -36211,CCCN1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.20014262,15893 -36212,Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccccc2)c1,0,0.8172014,228 -36215,CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.5600274,2175 -36252,CCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12,0,0.75960857,435 -36254,CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.13713396,20624 -36263,COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1OC,0,0.5065867,3034 -36265,Cc1c(NC(=S)N/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.6434081,1180 -36268,O=C(N/N=C/c1ccco1)c1ccc(Br)o1,0,0.32290787,8440 -36308,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1,0,0.49698618,3222 -36312,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3cc(C)ccc3n2)cc1,0,0.48666203,3449 -36317,CC(=O)/C(=N/Nc1ccccc1)N1CCOCC1,0,0.1424866,20266 -36325,CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1,0,0.47186598,3770 -36346,CC1CC(=O)NN=C1c1ccc(NCCO)c([N+](=O)[O-])c1,0,0.28335246,10389 -36357,O=C(CN1CCOCC1)N/N=C/c1cc2ccccc2nc1Cl,0,0.5266289,2693 -36363,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc(F)cc1)O2,0,0.48607665,3461 -36367,CC(=O)Nc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1,0,0.33579883,7898 -36370,Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1,0,0.574795,1985 -36390,COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.21301518,14949 -36418,Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccs4)S3)CC2)cc1,0,0.40043828,5642 -36421,COc1ccccc1NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1,0,0.5984143,1683 -36443,CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2,0,0.43228766,4786 -36446,CCc1nnc(N/N=C/c2c(Cl)cccc2Cl)n1N,0,0.5527092,2290 -36459,NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1,0,0.54533094,2398 -36464,C=CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.24522018,12658 -36479,COc1ccc(NC(=S)NCCc2c[nH]c3ccc(OC)cc23)c(OC)c1,0,0.5509249,2321 -36485,CCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.3661006,6761 -36486,S=C(Nc1ccc(Cl)cc1)N1CCOCC1,0,0.1505774,19696 -36498,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(F)cc1,0,0.6380558,1236 -36580,Cc1c(N=Cc2ccc(Br)s2)cccc1[N+](=O)[O-],0,0.7163723,638 -36597,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl,0,0.28886122,10083 -36621,CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,0,0.30042303,9476 -36638,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.18557695,17002 -36645,O=C(NNC(=O)C1COc2ccccc2O1)c1ccccc1,0,0.2937584,9803 -36646,Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1,0,0.60896087,1554 -36658,O=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1,0,0.3686065,6676 -36711,NC(=S)Nc1ccc(Oc2ccc(NC(N)=S)cc2)cc1,0,0.26348507,11528 -36719,Nc1nc(SCc2ccccc2Cl)nc2nc3c(cc12)CCCC3,0,0.63374466,1286 -36727,O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1,0,0.78833854,309 -36729,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.21922092,14498 -36732,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1,0,0.21320055,14934 -36734,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1,0,0.25879413,11791 -36735,Cc1cc(C)cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.20684081,15407 -36743,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1,0,0.2688894,11207 -36749,N#C/C(=C\c1cc(Cl)cc(Cl)c1O)C(=O)NC1CCCCC1,0,0.62486476,1384 -36752,CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1,1,0.44005415,4570 -36777,c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1,1,0.73063093,570 -36782,COC(=O)c1ccccc1NC(=S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl,0,0.2188283,14528 -36785,COC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.2715076,11064 -36789,Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.4811781,3555 -36801,Cc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.48807356,3422 -36831,O=C(COc1ccc(Cl)cc1Cl)N/N=C/CCc1ccccc1,0,0.63750505,1240 -36837,COc1ccccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.7103333,678 -36847,Cc1cc(C)cc(NC(=S)NCCN2CCOCC2)c1,0,0.29438075,9779 -36848,CCc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1C(F)(F)F,0,0.49251944,3321 -36849,COc1ccc(OC)c(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1,0,0.45815003,4079 -36862,COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccnc1,0,0.26972842,11163 -36867,NP(=O)(OCC(F)(F)F)Oc1ccccc1,0,0.32267648,8452 -36874,CCCCN(CCCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.3337569,7989 -36879,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.4432254,4484 -36901,Cc1ccc(NC(=S)Nc2ncccc2C)c(C)c1,0,0.35182768,7263 -36916,CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3,0,0.516152,2866 -36953,CC(=O)N(C)C1=C(O)c2ccccc2C(=O)C1=O,0,0.5243089,2721 -36958,O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3620596,6900 -36961,O/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl,0,0.5838564,1865 -36991,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.4538499,4201 -37011,O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.24164237,12898 -37021,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,0,0.26058403,11686 -37026,CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.3498139,7332 -37031,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1O,0,0.5516872,2307 -37053,CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.21609302,14727 -37055,Fc1cc(Br)ccc1NC(=S)NCCc1ccccc1,0,0.30960333,9011 -37061,COC(=O)c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1Cl,0,0.32633647,8294 -37094,CCc1ccc(CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.30338767,9315 -37098,CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1ccc(OC)cc1,0,0.59911233,1673 -37101,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.16867226,18287 -37106,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,0,0.6481053,1144 -37121,CCC(C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.23169655,13570 -37125,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.17061932,18160 -37129,CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC)cc2)CC1,0,0.29963598,9517 -37142,Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc12,0,0.3058198,9189 -37164,C=CCNC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.8206457,216 -37166,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.51787144,2828 -37175,O=C(CO)N/N=C/c1ccc(Cl)cc1,0,0.45243186,4248 -37184,Cc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1,0,0.18671758,16932 -37186,C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1,0,0.34305477,7619 -37189,CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.18388839,17138 -37205,CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC,0,0.1917843,16501 -37213,COc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.67117405,948 -37215,CC(C)CNC(=O)C(=O)N/N=C/c1cccs1,0,0.29838768,9582 -37222,COc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1,0,0.5479277,2363 -37228,CN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,0,0.2754053,10826 -37233,COc1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.24162465,12899 -37236,O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1,0,0.42174274,5043 -37273,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCc1ccccc1Cl,0,0.5838739,1863 -37284,Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.37230414,6552 -37317,COc1ccc([N+](=O)[O-])cc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.5761623,1964 -37334,Clc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1,0,0.6762416,906 -37347,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)c(OC)c2)cc1,0,0.20254949,15723 -37357,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.44734243,4353 -37358,CCOC(=O)C1=C(Nc2ccc(C)cc2)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.32117823,8523 -37365,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.26124266,11648 -37387,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccccc1,0,0.3927935,5881 -37399,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1,0,0.34103072,7702 -37407,CON1C(=O)C(=O)N(OC)C2CCCCC21,0,0.12818132,21204 -37427,Cn1cccc1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S,0,0.33031526,8125 -37442,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccs2)C1=S,0,0.24005465,13008 -37444,O=C(NC(=S)N1CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.30703652,9134 -37452,COc1cccc(NC(=S)NN2CCN(C)CC2)c1,0,0.34422597,7564 -37455,Cc1cc(/C=N/NC(N)=O)c(C)c(CO)c1,0,0.4785401,3620 -37474,O=C(NCc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.21043126,15129 -37479,c1ccc(C2OCC3(CO2)COC(c2ccccc2)OC3)cc1,0,0.35959867,6991 -37530,COc1cccc(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1,0,0.6129413,1509 -37543,CC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1,0,0.24365953,12765 -37545,CNC(=S)NNC(=O)COc1cccc(C)c1C,0,0.20523122,15520 -37553,COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1,0,0.43176213,4804 -37563,CCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1,0,0.33160922,8073 -37578,O=C(NCCc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,0,0.23687203,13214 -37579,COc1cc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.3665723,6747 -37583,CCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.5180454,2824 -37598,CCCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,0,0.23828457,13107 -37601,C=CCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,1,0.42667747,4925 -37636,COc1ccc(C2C(Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC,0,0.36397168,6837 -37649,O=[N+]([O-])c1cc2c(cc1C=Nc1ccccc1)OCO2,0,0.49653268,3238 -37667,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.6801763,875 -37674,CCCCCCC1CC(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.16397658,18661 -37680,COc1cc(C(O)P(=O)(OCC(C)C)OCC(C)C)cc(OC)c1OC,0,0.34977764,7335 -37686,Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1,0,0.62082195,1428 -37690,CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.23344797,13469 -37692,CCc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1,0,0.45619714,4134 -37694,Cc1ccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)NCCc2ccccc2)cc1,0,0.23555629,13317 -37702,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1,0,0.343508,7597 -37741,O=c1cc(/C=C/c2ccccc2)oc2ccccc12,0,0.702554,719 -37756,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.30203694,9382 -37761,O=[N+]([O-])c1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl,0,0.54011834,2472 -37786,C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccs1,0,0.38391826,6133 -37787,CC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)cc1,0,0.2263825,13956 -37793,CN=C(Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.42454654,4976 -37801,CCc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.22036794,14421 -37820,COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O,0,0.3294983,8160 -37825,CCOc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.33308062,8016 -37867,CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.25420523,12066 -37868,O=C(Oc1ccc2ccccc2c1Br)N1CCCCCC1,0,0.25165856,12225 -37871,Cc1c(NC(=O)/C=C/c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.40355688,5544 -37876,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.13799442,20567 -37882,COc1ccc(/C(O)=C/C(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.38330397,6159 -37910,CCNC(=S)NS(=O)(=O)c1ccccc1,0,0.33857858,7791 -37947,O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1,0,0.45292312,4233 -37958,Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1C,0,0.16292816,18757 -37962,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccs1,0,0.11303085,22044 -37975,COc1cc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)ccc1O,0,0.7620179,419 -37976,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCC1=CCCCC1,0,0.12881279,21172 -37987,CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)-c2ccccc2C3=O)cc1,0,0.69220877,788 -38003,COc1ccc(/C=N/NC(=O)C(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.3697348,6640 -38041,COc1ccccc1NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.27238283,11002 -38050,CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)sc2c1CCCC2,0,0.30750632,9111 -38112,COc1ccc(CCNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)cc1,0,0.6731944,928 -38113,C=CCOc1ccccc1/C=C/C(=O)O,0,0.5069523,3030 -38132,Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.26625162,11366 -38148,COc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1,0,0.3479013,7417 -38149,COc1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.13784194,20576 -38153,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1,0,0.36948103,6650 -38155,COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1,0,0.8163408,229 -38163,COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1,0,0.5819018,1890 -38208,Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O,0,0.15137687,19651 -38213,CC(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.2974043,9630 -38217,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3C)ccc2c1=O,0,0.74456346,518 -38218,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12,0,0.63282025,1290 -38231,CCCOP(=O)(OCCC)C(Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1,1,0.25040412,12313 -38252,c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1,0,0.6474374,1152 -38254,O=C(NCCOc1ccccc1Cl)c1cc(F)c(F)cc1Cl,0,0.52357435,2731 -38273,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1,0,0.36824927,6689 -38296,Cc1c(C(=O)NCCSCc2c(Cl)cccc2Cl)cccc1[N+](=O)[O-],0,0.40893832,5392 -38297,COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.27947712,10600 -38301,Cc1cccc(C)c1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.2042325,15577 -38311,Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1,0,0.48807377,3421 -38312,Cc1c(NC(=O)OCCNC(=O)COc2c(Cl)cccc2Cl)sc(=S)n1C,0,0.17743236,17631 -38317,Cc1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccco2)cc1,0,0.4275856,4904 -38322,COc1ccccc1/C=C\C=N\n1c(C2CCCCC2)n[nH]c1=S,0,0.22486827,14076 -38328,CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O,0,0.41646096,5183 -38331,CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.36625174,6754 -38345,CC1CCN(CCOCCOc2ccc(Cl)cc2Br)CC1,0,0.17516665,17812 -38356,CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C,0,0.634173,1277 -38369,CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.3859925,6076 -38374,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1,1,0.4058266,5477 -38379,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.27818906,10670 -38381,Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.19322684,16374 -38389,CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1,0,0.38334578,6156 -38400,COc1ccc(C(=O)NNc2ccccc2)cc1OC,0,0.29146877,9929 -38427,O=c1c2ccccc2ncn1CCCSc1ccc(Cl)cc1,0,0.29289958,9853 -38439,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18813853,16800 -38451,CCOc1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1,0,0.5577547,2202 -38454,CCc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1,0,0.46407086,3955 -38463,COc1cccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)c1,0,0.7580124,447 -38464,COc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1,0,0.53857136,2500 -38479,CC(C)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.21304059,14944 -38481,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.60212654,1627 -38491,Cc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c2c1,0,0.27193213,11030 -38509,Cc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0.4954703,3263 -38520,O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccccc21,0,0.19461605,16281 -38521,COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl,0,0.44476593,4432 -38525,CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O,0,0.4635467,3970 -38528,N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.27654678,10756 -38532,O=C(COc1ccc(Cl)cc1Cl)NCCCCc1ccccc1,0,0.23129484,13593 -38559,Cc1ccc([N+](=O)[O-])cc1NC1OC(CO)C(O)C1O,0,0.42209557,5035 -38601,COc1ccccc1CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1,0,0.23430698,13414 -38623,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2)CC1,0,0.16557917,18525 -38628,O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1,0,0.4224186,5026 -38645,O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl,0,0.39743274,5751 -38647,CC1CCN(c2cc(N3CCOCC3)c([N+](=O)[O-])cc2F)CC1,0,0.23723058,13191 -38651,CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,0,0.21014258,15148 -38654,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.53988624,2478 -38655,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1,0,0.78671736,322 -38660,O/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.53064823,2630 -38677,CCCCCCCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.2097839,15176 -38678,Cc1cccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,0,0.33184057,8067 -38679,COc1ccc(CNc2cc([N+](=O)[O-])ccc2OC)cc1,0,0.4375835,4632 -38691,COc1cc(/C=N\NC(=O)c2ccc(=O)[nH]n2)cc(OC)c1OC,0,0.69239014,787 -38692,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.58306414,1873 -38705,CCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.28037223,10548 -38713,COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.27530202,10833 -38722,O=C(CNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1,0,0.15854718,19101 -38736,Cc1ccc(NC(=S)NC2CCCC2)cc1,0,0.38471362,6117 -38744,Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1,0,0.3811751,6235 -38758,Cc1cc(C)nc(NC(=O)/C=C/c2cccs2)c1,0,0.6502239,1129 -38800,Cc1cc(C)nc(/N=C(/NC(=O)Nc2cccc(Cl)c2)Nc2ccccc2)n1,0,0.56673956,2077 -38801,CC(C)C1S/C(=N/N=C/c2ccco2)NC1=O,0,0.25157613,12231 -38804,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C,0,0.506508,3036 -38818,CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1,0,0.6734895,925 -38820,COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1Cl,0,0.56703895,2072 -38824,CCOc1ccccc1OCCCOc1ccc(C)cc1Cl,0,0.38136756,6228 -38848,Cc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.47795287,3632 -38863,Cc1ccc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)[nH]c2c1,0,0.10711679,22355 -38913,Cc1c(C(=O)N/N=C/c2ccccc2)sc(=S)n1C,0,0.6362034,1251 -38922,CC1(C)CC(=O)c2c(O)cc(OCc3ccc([N+](=O)[O-])cc3)cc2O1,0,0.3403004,7734 -38928,COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C,0,0.83915716,177 -38940,Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1,0,0.5312843,2620 -38949,Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1,0,0.52040166,2783 -38983,COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)C3c2coc3ccc(C)cc3c2=O)cc1OC,0,0.46128836,4021 -38993,Clc1cc(Br)ccc1OCCOCCOc1cccc2cccnc12,0,0.5827952,1877 -39013,CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,1,0.4039638,5524 -39020,O=C(NC1(C(F)(F)F)NC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,0,0.13678604,20650 -39024,CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccccc1,0,0.12259048,21524 -39029,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,0,0.45222524,4257 -39059,NC(=O)/C=C\C(=O)Nc1cccc(C(F)(F)F)c1,0,0.5977499,1696 -39068,CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1,1,0.63437825,1275 -39072,O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C=CC2=O)c1,1,0.9131061,56 -39074,COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC,0,0.3525897,7233 -39076,Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.48654607,3455 -39097,O=C(CCC(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1,0,0.23361114,13460 -39108,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc2ccccc2oc1=O,0,0.6018201,1633 -39117,Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1,0,0.68093365,867 -39131,O=C(Cc1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl,0,0.3346651,7945 -39144,COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)NC(CCSC)C(=O)O,0,0.16305904,18745 -39152,COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.38013047,6272 -39172,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(Cl)cc1,0,0.47323558,3734 -39188,COc1ccc(CCN(C)CCC(=O)Nc2cc(C)ccc2C)cc1OC,0,0.3458188,7503 -39218,CCCCCCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.27761996,10704 -39237,CCOC(=O)c1ccc(NC(=S)NCC(O)c2ccccc2)cc1,0,0.29771942,9616 -39243,CC(C)(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.30547804,9208 -39246,COc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1,0,0.5585142,2189 -39256,Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O,0,0.25270936,12162 -39263,Cc1ccccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1,0,0.5091946,2987 -39274,COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.63773924,1238 -39295,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1,0,0.21049695,15125 -39300,COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccccc1,0,0.28358757,10378 -39303,CC1CCN(CCCCOc2ccc([N+](=O)[O-])cc2)CC1,0,0.3266201,8282 -39333,CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,0,0.5819332,1889 -39344,Nc1ccc2nc(-c3cccnc3)[nH]c2c1,0,0.4587308,4069 -39347,CCOP(=O)(OCC)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.35207334,7253 -39352,CN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21,0,0.60370934,1613 -39353,Cc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.2549112,12024 -39356,Cc1c(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.20040688,15880 -39358,Cc1cc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2cc1C,1,0.6012572,1640 -39360,COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1,0,0.30209857,9379 -39363,CC(C)OC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.12944938,21128 -39365,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1,0,0.68586624,826 -39366,CCCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,0,0.26505548,11448 -39409,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(OC)cc1,0,0.42979023,4847 -39452,CCOC(=O)C1(C)C=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1,0,0.32284537,8445 -39458,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2)c(C)c1,0,0.12807919,21211 -39465,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1,0,0.21594976,14737 -39475,CN1/C(=C\C(=O)Nc2ccc(Br)cc2)C(C)(C)c2ccccc21,0,0.6422665,1193 -39489,CC1(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)OCCO1,0,0.5190935,2808 -39508,S=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1,0,0.26838428,11245 -39514,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1C#N,0,0.4205866,5075 -39538,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,0,0.32421857,8384 -39539,COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccc(F)cc2)c1,0,0.4642047,3952 -39543,CN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.27167544,11050 -39550,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(C)c1,0,0.72428596,599 -39557,COc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.31107506,8953 -39575,COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1OC,0,0.43778643,4624 -39576,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Cl)cc3)CC21,0,0.7571642,453 -39577,COc1ccc(N=Cc2cccc(C)c2O)cc1Cl,0,0.5091522,2989 -39600,CCCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.42040592,5083 -39609,Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1,0,0.53819406,2507 -39614,C(=N/Nc1nc2ccccc2s1)\c1ccc2c(c1)OCO2,0,0.8186731,221 -39621,CCC(C)c1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1,0,0.2491795,12402 -39632,COc1cccc(NC(=O)C2CC2(c2cccc(OC)c2)c2cccc(OC)c2)c1,0,0.49979153,3162 -39634,O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1,0,0.38907745,5969 -39635,CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.7882824,311 -39689,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1,0,0.55968034,2181 -39711,Cc1ccc(CNC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.4299168,4842 -39721,Cc1ccc(C)c(-c2cc(C(=O)NNC(=S)NCC(C)C)c3ccccc3n2)c1,0,0.6005791,1657 -39728,CCOc1ccccc1N1CCN(C(=S)NCc2ccco2)CC1,0,0.2731288,10957 -39752,Cc1cc(Br)ccc1NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.40192628,5588 -39754,COC(=O)Cc1csc(Nc2ccccc2Cl)n1,0,0.20398402,15596 -39760,COc1cc(C(=S)NC2CCCCC2)ccc1O,0,0.30439317,9254 -39775,CCOC(=O)c1ccccc1N/C=C/C(=O)c1cccs1,0,0.26153737,11631 -39778,COc1ccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)cc1,0,0.55606025,2234 -39786,O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br,0,0.39983374,5664 -39795,O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1,0,0.3948823,5821 -39808,O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1,0,0.7625399,414 -39820,CCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,0,0.22129457,14346 -39826,O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1,0,0.394576,5830 -39828,CCNC(=S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,0,0.18711555,16900 -39832,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC,0,0.3801093,6274 -39837,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,0,0.25224382,12191 -39859,COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)N1CCOCC1,0,0.19773191,16050 -39860,CNc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1NC,0,0.67348963,924 -39866,CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1,0,0.48394355,3501 -39877,COC(=O)Cc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.21246755,14982 -39889,Cc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.3475848,7432 -39892,O=S(=O)(/N=C(/c1ccc(F)cc1)N1CCCCC1)c1ccc(Cl)cc1,0,0.25040814,12312 -39895,O=C(NN=C1c2ccccc2-c2ccccc21)c1cccc(Br)c1,0,0.6805468,872 -39909,Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.70357406,706 -39912,O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1F,0,0.53830826,2505 -39913,Cc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.40103716,5619 -39914,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(C)c1,0,0.5732823,2003 -39919,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.42761865,4901 -39931,Cc1ccc(NC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.37320155,6509 -39943,COc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1,0,0.24056794,12969 -39963,CCCN1CCN(CCCNC(=S)Nc2ccc(OC)cc2)CC1,0,0.38593215,6081 -39969,Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.44942865,4313 -40001,O=C(Nc1ccc(-c2noc(-c3ccccc3F)n2)cc1)c1cccs1,0,0.28590128,10254 -40005,O=C(CSc1ccc(Cl)cc1)Nc1ccccc1Oc1ccccc1,0,0.3737637,6493 -40022,CCc1ccc(CCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)o1,1,0.64411694,1172 -40065,O=C(N/N=C\c1cc(Br)c(Br)o1)c1cncc(Br)c1,0,0.68313813,849 -40078,COC(=O)c1ccc(N=NNc2cccc(Br)c2)cc1,0,0.27316773,10952 -40108,Cc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F,0,0.40627977,5465 -40149,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.33610106,7882 -40161,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.6027218,1623 -40174,OCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1,0,0.59755725,1697 -40177,NNC(=O)C1CC1c1ccccc1,0,0.3631283,6862 -40189,COc1ccc(C2(CNC(=O)c3ccc(OCC(C)C)cc3)CCOCC2)cc1,0,0.30345246,9307 -40196,Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.90969896,63 -40200,CC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1,0,0.3777236,6354 -40203,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccccc1,0,0.5657123,2094 -40208,O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc(F)cc1,0,0.112481,22077 -40224,Clc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.28752676,10158 -40230,CC(=O)N/C(=C\c1ccccc1)C(=O)NCC(=O)O,0,0.11687246,21855 -40232,C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.1601497,18986 -40239,Cc1cc(C)n(C(=O)c2ccccc2[N+](=O)[O-])n1,0,0.38116717,6236 -40262,CC(C)/C=N/NC(=O)c1cccc(N2CCCC2=O)c1,0,0.34368333,7589 -40275,Cc1cc2c(C)nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2o1,0,0.52540094,2708 -40297,COc1ccc(/C=N\NC(=O)c2ccc(=O)[nH]n2)cc1O,0,0.58453363,1859 -40309,C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1,0,0.5089081,2995 -40319,CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccccc1,0,0.27571237,10812 -40321,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)n1,0,0.3644812,6824 -40339,Cc1ccccc1NC(=S)NCc1ccc(Cl)cc1,0,0.28388122,10362 -40350,COc1ccccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.21623999,14711 -40353,CCn1cc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cn1,0,0.16093372,18924 -40355,O=S(=O)(NCCCc1ccccc1)c1ccc(Cl)cc1,0,0.31482768,8789 -40367,Cc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br,0,0.39487144,5822 -40389,COc1ccccc1NC(=S)c1ccccc1,0,0.3255148,8333 -40392,Cc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1,0,0.25237745,12187 -40440,CCCc1cc(=O)oc2cc(OCc3cccc(OC)c3)c(Cl)cc12,0,0.615769,1473 -40457,O=C(Nc1ccccc1Cl)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.4779826,3631 -40462,COc1cc(C)ccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.31625932,8725 -40466,CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.49603507,3252 -40467,Cc1ccc(SCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.33609366,7884 -40468,C/C=C/c1ccc(OCCCCOc2ccccc2F)c(OC)c1,0,0.38205323,6202 -40472,CCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-],0,0.25335667,12123 -40478,COP(=O)(OC)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.3156676,8752 -40482,COc1ccccc1OCCCOc1c(Cl)cc(C)cc1Cl,0,0.56275636,2135 -40491,O=C(Nc1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.44313857,4488 -40494,O=C(NC1c2ccccc2-c2ccccc21)c1ccccc1,0,0.6324802,1294 -40503,Cc1cccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)c1,0,0.44379812,4461 -40504,CC(=O)OCCSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.4523461,4252 -40514,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)NC12CC3CC(CC(C3)C1)C2,0,0.87824124,105 -40531,CCCCc1ccc(NC(=S)NN2CCOCC2)cc1,0,0.31367433,8835 -40541,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1,0,0.28296027,10408 -40555,O=C(NC(=S)NC1CCSC1=O)c1ccccc1,0,0.32219708,8476 -40566,CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.770195,381 -40592,Cc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)c1,0,0.77439547,369 -40604,Cc1ccc(C)c(NC(=S)c2nc3ccccc3s2)c1,0,0.63161874,1307 -40607,Fc1cccc(NC(=S)NCc2ccccn2)c1,0,0.22314946,14205 -40632,Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C,0,0.19047575,16609 -40646,CCCNC(=S)Nc1ccc(CC(=O)OC)cc1,0,0.34103793,7701 -40655,COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21,0,0.438158,4616 -40685,CSc1ccccc1NC(=O)COc1ccc(Cl)cc1,0,0.24464191,12704 -40693,Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1,0,0.17713508,17661 -40699,CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,0,0.24873598,12437 -40702,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1,0,0.41165328,5327 -40704,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.27679613,10742 -40708,CCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.5720756,2017 -40717,Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1,1,0.6635705,997 -40725,Cc1ccc(-n2c(C)cc(=O)cc2C)c(C)c1,0,0.44541532,4414 -40732,CCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1,0,0.3289783,8183 -40741,CCc1sc(N)nc1-c1ccccc1,0,0.22802185,13829 -40761,COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccc(Br)cc1,0,0.13332087,20868 -40767,O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1,0,0.40199876,5585 -40769,CC(C)CNC(=O)c1cccc(NC(=O)CSc2ccccc2)c1,0,0.17573637,17765 -40800,O=C(COc1ccccc1Cl)NCCC1=CCCCC1,0,0.17836297,17553 -40809,Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1,0,0.56994694,2039 -40828,O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.4208267,5069 -40851,CCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.23708308,13203 -40869,O=C(CC1S/C(=N/N=C/c2cccs2)NC1=O)Nc1ccc(Cl)cc1,0,0.48756683,3430 -40891,S=C(NCCc1ccccc1)Nc1ccccc1Cl,0,0.48930115,3385 -40894,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc(C)n2)cc1,0,0.53632325,2544 -40899,COc1cc(NC(=S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl,0,0.63619095,1252 -40900,CCCCNC(=S)NC1CCCC1,0,0.3867188,6051 -40904,COCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C,0,0.28888413,10080 -40915,CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1,0,0.48357287,3506 -40919,COc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.6162997,1469 -40933,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.3343793,7958 -40936,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1,0,0.37028342,6624 -40944,CCC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.3100241,8991 -40949,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1,0,0.20486991,15545 -40981,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S,0,0.5211619,2770 -40989,Cc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.2207472,14390 -40992,Cc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(C)cc3)CC2)cc1,0,0.3879214,6012 -41006,CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O,0,0.74933505,492 -41009,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.41821843,5140 -41022,Cc1ccc(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,0,0.3148765,8786 -41043,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.21374495,14901 -41058,CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1,0,0.28485072,10310 -41071,CCOc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1OCC,0,0.23792183,13131 -41088,CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1[N+](=O)[O-],0,0.65129435,1116 -41092,COc1ccc(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2)cc1,0,0.32389757,8401 -41096,Cc1ccc(Sc2nc([N+](=O)[O-])nn2C)cc1,0,0.45253888,4245 -41102,CCNc1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,0,0.3895627,5955 -41108,O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.50293916,3100 -41152,Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1,0,0.67137444,944 -41161,COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.61858505,1445 -41164,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.38707554,6039 -41179,Fc1ccccc1NC(=S)Nc1ccc(Br)cc1,0,0.374858,6450 -41231,N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1,0,0.49662775,3233 -41245,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1,0,0.37466967,6456 -41251,C=C1N(c2ccccc2)C(=O)OC1(C)C,0,0.2417342,12889 -41276,C=CCNC(=S)NNC(=O)COc1c(Cl)cc(Cl)cc1Cl,0,0.34519774,7527 -41298,Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)s1,0,0.33083603,8105 -41309,Cc1ccc2c(c1)=C/C(=C\c1c(O)[nH]c(=O)[nH]c1=O)C(=O)N=2,0,0.6795932,879 -41323,CCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.27214828,11015 -41331,Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1,0,0.78953433,307 -41355,O=C(c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.21855794,14551 -41356,COCCNC(=S)N1CCOCC1,0,0.14467365,20108 -41361,COc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl,0,0.40667152,5445 -41372,CC(=O)NCC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.10996263,22217 -41376,Cc1cccnc1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.49319994,3306 -41398,COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1,0,0.38230252,6189 -41406,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.42331004,5000 -41407,CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.30072683,9457 -41408,O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1,0,0.3838934,6135 -41419,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.41448486,5239 -41434,COc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc1,0,0.73379374,556 -41441,Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1[N+](=O)[O-],0,0.490295,3363 -41452,O=S(=O)(NC1c2cccc3cccc(c23)C1Sc1ncccn1)c1ccc(Cl)cc1,0,0.6426646,1189 -41454,Cc1ccc(N(NC(=O)C(O)(c2ccccc2)c2ccccc2)C(=O)CCl)cc1,1,0.7997727,265 -41465,O=C(O)CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.26948705,11177 -41467,Cc1ccc2nc(N/C(N)=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc(C)c2c1,0,0.3869906,6041 -41474,COc1ccc(CC(=O)NNC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-c2ccccc2)cc1,0,0.112238035,22094 -41490,Cc1cc(C)cc(N=Cc2[nH]c3ccc(Br)c(Cl)c3c2O)c1,0,0.7134743,658 -41508,Cn1cccc1CC(=O)N/N=C/C=C/c1ccco1,0,0.63568354,1258 -41509,CC(=C/c1ccco1)/C=N/NC(=O)Cc1cccn1C,0,0.54304934,2429 -41521,O=C(NNS(=O)(=O)c1ccccc1)c1ccc(O)cc1,0,0.33296144,8024 -41538,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.18728648,16881 -41554,COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC,0,0.63947004,1226 -41557,CC12CCC(C(=O)N(NC(=O)c3ccccc3O)C1=O)C2(C)C,1,0.38716885,6035 -41562,COC(=O)COc1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1,0,0.5055846,3053 -41576,CCOc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.3831952,6165 -41595,CCOC(=O)C(NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.25383148,12096 -41597,CCc1cccc2c(N=O)c(O)[nH]c12,0,0.3781193,6345 -41621,CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.29646227,9682 -41624,Cc1ccc(S(=O)(=O)/N=C/c2ccc(N(C)C)cc2)cc1,0,0.6607867,1024 -41683,Cc1cc(C)cc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(C(=O)NCc2ccccc2)c2ccc(C)o2)c1,0,0.22535081,14033 -41690,Cc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2N=O,0,0.3274666,8245 -41692,Cc1ccc2c(c1)CCCN2N=O,0,0.32872674,8190 -41700,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(C)C)S(=O)(=O)c1ccccc1,0,0.32264677,8454 -41701,O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1,0,0.46517342,3925 -41726,O=C1C=CC(=O)N1Nc1ccc(Br)cc1,0,0.7881947,312 -41739,COc1ccccc1C1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1,0,0.5016283,3121 -41759,CCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.13832322,20549 -41788,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.2908722,9962 -41798,C=CCN1CN(Cc2ccco2)CNC1=S,0,0.25263155,12166 -41820,COc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.2517519,12221 -41841,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1,0,0.4405431,4557 -41844,Cc1ccc(C)c(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.24815771,12473 -41868,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccccc2Cl)c2ccccc12,1,0.63464713,1270 -41920,CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1,0,0.29136804,9935 -41929,COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1,0,0.5965859,1707 -41944,CC(=O)Nc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1,1,0.64422387,1171 -41975,Cc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1,0,0.30852857,9068 -42003,CCN(CC)C(=O)C(C)N(C#N)c1nc(C)cc(C)n1,0,0.40850493,5400 -42014,COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1,0,0.30201188,9384 -42026,Nc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1Cl,0,0.36989117,6634 -42043,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.5120225,2941 -42057,CCOCCCNCc1ccc(Cl)cc1,0,0.28258568,10426 -42070,O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cccc(O)c1,0,0.21441604,14852 -42071,Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.44350097,4471 -42078,CCN1C(=O)C2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21,0,0.26317617,11545 -42086,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Cl,0,0.44352743,4470 -42116,Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.27004218,11152 -42120,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1,0,0.4550494,4169 -42136,Cn1cc(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc21,0,0.49747497,3206 -42137,O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1COc2ccccc2O1,0,0.75900114,440 -42187,COc1ccc(/C=C2\NC(=O)C(C=NCc3ccccc3)=C2O)cc1,0,0.64392805,1174 -42190,c1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1,0,0.6761407,907 -42193,O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0,0.30001175,9495 -42210,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.19765356,16055 -42222,Nc1ccc2nc(CCc3ccccc3)[nH]c2c1,0,0.42275104,5013 -42227,CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1,0,0.58276504,1878 -42253,CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2,0,0.48106855,3560 -42260,COc1ccc(OC)c(/C=N/NC(=O)CN2CCSCC2)c1,0,0.39795983,5727 -42265,COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1,0,0.86759,123 -42300,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.46437544,3948 -42306,Cn1ncc(Cl)c1C(=O)Nc1nc2ccc(Cl)cc2s1,0,0.6113179,1532 -42326,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1,0,0.5351249,2561 -42338,COc1ccc(CN=C2NC(=O)CC(C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1,0,0.13924383,20497 -42449,O=C(CCCO)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O,0,0.2853433,10282 -42461,CCOC(=O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12,0,0.3741157,6475 -42469,CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(C)cc2C)N=C1C,0,0.65935415,1042 -42471,O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1,0,0.31459424,8796 -42475,Cc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1,0,0.6998675,735 -42481,COc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)Nc2cccc(Cl)c2C)cc1,0,0.2540524,12084 -42505,NC(=S)N/N=C/c1ccc2ccccc2c1,0,0.66807926,967 -42512,O=c1c2c(nc3cc(-c4ccc(Cl)cc4)[nH]n13)CCS2,0,0.36534375,6785 -42527,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21,0,0.43539968,4701 -42552,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1,0,0.25623277,11941 -42572,COCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1,1,0.22341028,14179 -42573,Cc1c(C(=O)N/N=C/c2ccc(O)c(Br)c2)sc(N)c1C#N,0,0.5957734,1720 -42582,CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O,0,0.51511705,2884 -42588,CCCCC(=O)N/N=C/c1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O,0,0.16762301,18370 -42603,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1cccnc1,0,0.40247786,5571 -42610,CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.3686995,6673 -42616,CCOC(=O)C1(C)C=C(Nc2ccc(O)cc2)C(=O)N1c1ccc(O)cc1,0,0.5012209,3133 -42655,Cc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.40919575,5382 -42677,Cc1cc(C)c2cc3c(N)c(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)sc3nc2c1,0,0.47689435,3656 -42682,CC(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.31543246,8759 -42701,Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1,0,0.41690785,5173 -42728,COc1cccc(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC,1,0.8533484,152 -42784,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1,0,0.34266388,7635 -42796,O=C(N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1ccccc1O,0,0.27683052,10739 -42800,CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2OC)C3=O)CC1,0,0.7682171,387 -42801,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCCc1ccccc1,0,0.18098462,17361 -42810,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.23418678,13421 -42819,Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(O)cc1,0,0.4478564,4340 -42833,O=C(NS(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCCN2CCCCC12,0,0.2835293,10382 -42889,CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccccc1,0,0.6307159,1317 -42906,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)n1N,0,0.20538974,15508 -42921,COc1ccc2nc(/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc2c1,0,0.53423584,2572 -42923,CCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.3535386,7197 -42934,O=C(Nc1c(Cl)ccc2nsnc12)c1cccnc1,0,0.42760012,4903 -42959,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.22993247,13680 -42970,CCCN1CNC(=S)N(Cc2ccccc2)C1,0,0.2919646,9902 -42981,Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21,0,0.6769133,901 -42990,O=c1cc(-c2cccc([N+](=O)[O-])c2)[nH][nH]1,0,0.38603878,6075 -42991,CC1(C)Cc2c(sc3nnn(Cc4ccccc4)c(=O)c23)CO1,0,0.31528443,8766 -42993,COC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.46803373,3859 -42999,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCC(C)CC3)c2c1C#N,1,0.3248149,8366 -43014,OCC(O)CSc1nc(-c2ccccc2)nc2c1CCC2,0,0.2648317,11463 -43056,Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(-n2nc3ccccc3n2)c1,0,0.6059924,1586 -43060,CN1CCN(/N=C/c2ccc(Cl)c(Cl)c2)CC1,0,0.22737986,13888 -43071,CCCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,0,0.21087153,15094 -43079,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.23804222,13127 -43081,CCN1CNC(=S)N(c2ccccc2OC)C1,0,0.30502924,9230 -43137,COc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.15426645,19447 -43149,CC(C)Oc1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1,0,0.60106224,1648 -43151,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1,0,0.3175898,8677 -43159,COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1ccc(OC)cc1OC,0,0.21083516,15097 -43195,COc1ccccc1C(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.49090412,3350 -43209,Cc1nc(N2CCOCC2)nc(OCCN(C)C)c1[N+](=O)[O-],0,0.3603635,6965 -43214,O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c(c1)oc1ccccc12,0,0.54661983,2379 -43258,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1,0,0.49977466,3163 -43259,CCCCN1CN(Cc2ccccc2)CNC1=S,0,0.30466345,9248 -43273,Cc1ccc(NC(=O)C(c2ccccc2)C2CCCC2)cc1,0,0.24698505,12558 -43278,COc1ccc(/C(C)=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1,0,0.5798346,1917 -43279,O=C(CSCc1ccccc1Cl)Nc1c[nH]c(=O)[nH]c1=O,0,0.106144086,22403 -43287,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)[C@H]12,0,0.32018885,8558 -43289,Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.52525043,2711 -43299,Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O,0,0.84057474,172 -43343,CN(C)c1ccc(C=C(C#N)C#N)cc1,0,0.5545309,2263 -43358,COc1ccc(NCc2ccccc2[N+](=O)[O-])cc1OC,0,0.388364,5999 -43368,O=C(N/N=C/C1CC=CCC1)c1ccc(O)cc1O,0,0.34212697,7657 -43376,O=S(=O)(NC1CCCCC1Nc1ccccc1)c1ccccc1,0,0.29632568,9689 -43378,Cc1cccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)c1,0,0.3349065,7932 -43398,COc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1,0,0.21217726,14997 -43416,O=C(NCCc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1,0,0.334236,7965 -43431,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.33966908,7754 -43442,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccccc1,0,0.1897494,16663 -43463,O=C(Nc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1)c1ccccc1,0,0.554953,2254 -43467,S=C(Nc1ccccc1Cl)N1CCOCC1,0,0.089190885,23082 -43468,O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccc(O)cc1)C2=O,0,0.1817849,17313 -43470,CCOc1cccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1,0,0.24943794,12380 -43475,CC(CCc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.4064054,5456 -43506,Cc1ccc(Cl)cc1-c1ccc(C=Nc2ccc(N3CCOCC3)cc2)o1,0,0.7963079,280 -43525,Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)c(C)c1,0,0.32660782,8284 -43531,COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC,0,0.37185162,6567 -43537,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1,0,0.41214234,5305 -43540,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1,0,0.31560123,8753 -43551,O=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccccc4)c3)ccc12,0,0.5185091,2816 -43590,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.3520244,7257 -43599,Cc1sc(NC(=O)c2ccccc2)c(C#N)c1-c1ccccc1,0,0.71980256,628 -43602,COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1,0,0.24681506,12567 -43611,CCc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1,0,0.42398235,4987 -43635,CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccccc2)cc1,0,0.24174671,12888 -43636,COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1,0,0.34098506,7704 -43658,CC(SCc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1,0,0.32905337,8182 -43659,COc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)O)cc1OC,0,0.08683875,23146 -43690,Cc1ccc(C)c(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.64155287,1202 -43696,COc1cc(C(=O)NCCOc2ccccc2C)c(Br)c(OC)c1OC,0,0.53505,2562 -43707,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,0,0.38495398,6110 -43740,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1,0,0.6241673,1393 -43751,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O,0,0.42786875,4895 -43761,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1Cl,0,0.4122049,5303 -43786,CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.3376729,7821 -43791,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(C)cc2)cc1OC,1,0.24023664,12992 -43794,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1,0,0.37024686,6625 -43801,N#Cc1ccccc1Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.4408521,4545 -43802,Cc1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1,0,0.6525763,1100 -43810,N#Cc1cc(NC2CCCC2)c([N+](=O)[O-])cc1C#N,0,0.39586696,5793 -43824,O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccco1,0,0.50100034,3140 -43827,Cc1cccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1,0,0.12050165,21656 -43834,COc1cc(Br)cc(C=Nc2cccc(C(F)(F)F)c2)c1O,0,0.632146,1300 -43837,COc1ccc(N/C=C\C(=O)c2ccc(Br)cc2)cc1OC,0,0.6126573,1512 -43851,CCOc1ccc2nc(SCc3ccc(F)cc3)sc2c1,0,0.47854862,3619 -43855,CCn1c2ccccc2c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc21,1,0.72799194,578 -43873,COc1cccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1,0,0.20145684,15815 -43876,C/C(=N/NC(=O)Nc1ccccc1)c1ccc(C)cc1,0,0.37484854,6451 -43885,Cc1cc(C)cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])c1,0,0.4863503,3457 -43897,CCOc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.40235823,5572 -43907,NP(=O)(OCC(F)(F)F)Oc1ccc(Cl)cc1,0,0.33634982,7870 -43932,CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.44610783,4391 -43945,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cnn(C)c3C)n2)cc1OC,0,0.25948521,11747 -43956,Cc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.19296923,16402 -43975,O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1,0,0.40359852,5541 -43976,O=C(N/N=C/c1ccc(Br)o1)c1cccnc1,0,0.5332526,2593 -44009,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(OC)c2ccccc2)c(OC)cc1Cl,0,0.194438,16293 -44016,CCCCCCCCSc1n[nH]c(N)n1,0,0.21311048,14942 -44025,O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.45599142,4139 -44035,Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-],0,0.57825875,1934 -44043,CC1(C)CC(=O)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(NS(=O)(=O)c4ccccc4)cc23)C1,0,0.19569749,16196 -44050,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.26894876,11206 -44065,CCOC(=O)/C(C#N)=C(C)/C=C1\Sc2ccccc2N1CC,0,0.39092252,5924 -44092,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.11011549,22210 -44116,COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1[N+](=O)[O-],0,0.27252987,10995 -44133,O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.17716187,17659 -44135,CC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.2384049,13096 -44136,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1,0,0.15986021,19007 -44141,COc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)c(C)c3)CC2)cc1,0,0.34849262,7388 -44162,COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC,0,0.5922628,1761 -44166,CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1,0,0.43294737,4766 -44173,Cc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1C,0,0.23695214,13209 -44207,COc1ccc(NC2=Nc3cccc4cccc2c34)cc1,0,0.7850396,324 -44216,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)Cc1csc(N)n1,0,0.19366929,16338 -44222,C/C=C/C=C/C(=O)Nc1nccs1,0,0.47628263,3666 -44233,Cc1ccc(NC(=S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1,0,0.2912546,9940 -44234,CC(=O)/C=C/n1c(=S)oc2ccccc21,0,0.617345,1456 -44240,Cc1cc(Cl)ccc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.09203953,22977 -44251,CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccccc1Cl,0,0.502728,3106 -44256,COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1,0,0.2859389,10251 -44276,CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21,0,0.14737612,19926 -44335,Cc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-],0,0.19217867,16475 -44346,Clc1ccccc1Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.3755565,6427 -44358,COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3Cl)n2)cc1,0,0.8370286,182 -44359,COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O,0,0.7010059,728 -44362,CCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.538839,2496 -44375,O=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.24553859,12636 -44385,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC)cc1,0,0.43662268,4664 -44404,CCCCNC(=O)c1cc([N+](=O)[O-])[nH]n1,0,0.24558419,12633 -44422,COc1cc(OC)c(C(=O)CCC(=O)O)cc1OC,0,0.14851736,19832 -44439,CC(=O)C(/C=N/c1cc(-c2ccc(C)cc2)nn1-c1ccccc1)=C(\C)O,0,0.5060194,3043 -44441,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1,0,0.2332145,13484 -44442,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21,0,0.3613594,6930 -44443,CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1,0,0.6888361,810 -44444,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1,0,0.2688592,11209 -44478,CC1CCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])CC1,0,0.6647325,988 -44515,Cc1cc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C,0,0.5267169,2691 -44516,COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)N=C1C,0,0.43014637,4837 -44526,N/C(CN1CCCC1=O)=N\OC(=O)c1ccc(Cl)cc1,0,0.19048586,16607 -44549,Brc1ccc(C2Nc3cccc4cccc(c34)N2)s1,0,0.7027513,717 -44550,C/C(=C/C(=O)N1CCc2ccccc21)C(=O)O,0,0.28463763,10322 -44557,CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.6065554,1578 -44566,Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccc(Cl)cc1,0,0.45359778,4213 -44568,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.45713997,4110 -44573,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1,0,0.2288942,13774 -44610,O=C(O)CCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.11930205,21722 -44611,COc1cc(/C=N/NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)ccc1O,0,0.56130826,2159 -44621,CC(C)C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,0,0.25987476,11722 -44630,Cc1ccc(C(=O)NNC(=O)CSc2nc(N)cc(N)n2)cc1,0,0.31217867,8896 -44654,CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1,0,0.49614105,3250 -44702,CCCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.16324584,18735 -44716,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc([N+](=O)[O-])c1,0,0.26871353,11218 -44719,CCc1nn2cc(C(=O)c3cc(Cl)ccc3O)cnc2c1-c1ccc(F)cc1,0,0.62374073,1398 -44730,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24708644,12551 -44792,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(F)cc2)cc1,0,0.13936846,20489 -44797,Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21,0,0.19465989,16278 -44836,O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.35115463,7284 -44844,CCn1c(SCC(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)nc2ccccc21,0,0.6422803,1192 -44849,CCOc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-],0,0.27171987,11046 -44863,COc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,0,0.47792786,3634 -44870,CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.27901784,10623 -44887,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11154202,22131 -44903,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1ccco1,0,0.24910308,12410 -44943,Cc1ccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)cc1,1,0.4693417,3837 -44950,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.25610575,11949 -45006,C=CCNC(=S)NNC(=O)COc1ccc(Br)cc1,0,0.51667845,2853 -45022,Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl,0,0.38496244,6109 -45030,O=Cc1cnc(N2CCOCC2)nc1,0,0.3935817,5861 -45070,O=C(Nc1cccc(Cl)c1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.36938402,6656 -45072,O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1ccccc1,0,0.09596495,22836 -45100,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.2749448,10853 -45105,CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12,0,0.3686995,6674 -45124,C/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2,0,0.54299086,2432 -45131,CCOC(=O)/C(C(=O)Nc1ccccc1Br)=C1/NC(C)(C)Cc2ccccc21,0,0.3564824,7105 -45140,O=C1C2C3C=CC(CNS(=O)(=O)c4ccccc4)(O3)C2C(=O)N1c1ccc(Cl)cc1,1,0.38219213,6196 -45154,CC1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)C1(/C=C/c1ccccc1)C(=O)NC1CCCC1,0,0.5174081,2838 -45166,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)cc1,0,0.28171292,10471 -45167,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.10470988,22475 -45175,N/C(=N\OCC(=O)Nc1ccccc1)c1nonc1N,0,0.3398182,7753 -45183,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)c1,0,0.2702039,11142 -45217,Cc1ccc2cc(CN(CC3CCCO3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C,1,0.6282571,1341 -45257,CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1,0,0.28332627,10392 -45260,Cc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)O2)cc1,0,0.4104353,5351 -45280,CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(OC)cc1,0,0.36683184,6740 -45282,Cc1c(NC(=O)c2cccs2)cccc1-c1nc2ccccc2s1,0,0.6941596,776 -45296,CCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O,0,0.39780992,5730 -45306,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Cl)cc1,0,0.18170905,17318 -45329,O=c1oc2ccccc2c(NCc2ccccc2)c1[N+](=O)[O-],0,0.4880849,3420 -45330,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.19306843,16391 -45336,Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N,0,0.5669446,2073 -45345,CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(C)cc1)=N2,0,0.56642884,2083 -45368,COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O,0,0.64759785,1150 -45373,O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.5012247,3132 -45395,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1,0,0.13635787,20677 -45400,CCC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1,0,0.34970692,7340 -45407,CCCC1NC(=S)N(C2CCCCC2)C1=O,0,0.10302897,22559 -45431,N#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1,0,0.5982669,1687 -45433,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1,0,0.16145092,18880 -45451,COc1ccc(CCN2C(=O)CS/C2=N/NC(=O)c2ccccc2F)cc1OC,0,0.33007678,8140 -45459,Cc1ccsc1/C=N/NC(=O)c1ccccn1,0,0.5528218,2289 -45473,NNC(=O)CNC(=O)c1ccc(F)cc1,0,0.17903008,17515 -45493,C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21,0,0.3669427,6739 -45507,CC(=O)OC1COC(N2CCc3ccccc32)C(OC(C)=O)C1OC(C)=O,0,0.17057219,18162 -45518,Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N(C)C(=O)c1ccccn1,0,0.24959776,12369 -45525,CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1,0,0.3153017,8763 -45572,COc1ccccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2,0,0.49807197,3192 -45577,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.38901702,5972 -45583,Cc1cccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)c1,0,0.5484282,2356 -45590,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O,0,0.38921934,5961 -45603,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1,0,0.26545483,11421 -45604,COc1cc2c(cc1OC)C(C(=O)NCCC(C)C)C1CCCCN1C2=O,0,0.22290114,14219 -45605,CCCN(CCC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.30469075,9246 -45613,CN1C2CCC1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F,0,0.7779484,352 -45615,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.51253265,2931 -45628,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.28635713,10223 -45631,CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C,0,0.28031242,10550 -45633,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1,0,0.39588425,5791 -45634,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.37488526,6448 -45639,Cc1[nH]nc(SCC(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.2677886,11279 -45687,CCOC(CCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)OCC,0,0.28564438,10269 -45695,O=C(Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccc(F)cc1,0,0.29319912,9838 -45709,O=C(Nc1cccc(F)c1)c1cccnc1NCCc1ccccc1,0,0.3653506,6784 -45712,Nc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1,0,0.5899375,1791 -45724,Brc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1,0,0.53917176,2491 -45728,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1Cl,0,0.32145718,8510 -45739,CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1,0,0.7664681,397 -45747,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1,0,0.4720856,3765 -45759,CC(C)NC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.3246274,8371 -45771,CCCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O,0,0.22815566,13821 -45785,CCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.16108051,18908 -45790,O=C(Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1cccnc1Cl,0,0.56429124,2116 -45794,Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c1ccccc1Cl,0,0.48926055,3386 -45799,COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc(OC)c1OC,0,0.7045115,701 -45807,O=C(Nc1cccs1)Nc1c(F)cc(F)cc1Br,0,0.2685972,11229 -45814,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cc(C)cc(C)c3)C(=N)N2O1,0,0.53008795,2634 -45816,COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(C)cc1)OC,1,0.77620226,357 -45833,CCOc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1OCC,0,0.23004125,13675 -45835,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cc([N+](=O)[O-])ccc1F,1,0.78013366,345 -45840,Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C,0,0.27430516,10884 -45858,CC(/C=N/NC(=O)Cn1cnc2ccccc21)=C\c1ccccc1,0,0.5602084,2174 -45880,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.47967917,3587 -45901,COc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC,0,0.41545007,5203 -45902,CCc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1,0,0.4357238,4692 -45968,CCOC(=O)N/N=C\c1sccc1C,0,0.4845117,3493 -45972,COc1ccc(CNC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1,0,0.25223902,12193 -45988,CCCCCC(=O)N/N=C/c1ccco1,0,0.34705907,7450 -46014,CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1,0,0.6434543,1179 -46016,COc1cccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1,0,0.29155135,9922 -46028,Cn1cc(CN(CCCN2CCOCC2)C(=S)Nc2cccc(Cl)c2)c2ccccc21,1,0.42176604,5041 -46039,CC1CCCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)C1,0,0.21454184,14844 -46057,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1,0,0.28468353,10318 -46058,Cc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.26497108,11454 -46070,Cc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O,0,0.25808546,11838 -46088,CCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O,0,0.39044774,5935 -46092,Cc1ccc(CS/C(Nc2ccccc2C)=C(\C#N)C(N)=O)c(C)c1,0,0.26219535,11597 -46111,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cccc(C)c3)C(=N)N2O1,0,0.6021305,1625 -46143,CCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1,0,0.29333812,9824 -46179,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.16032873,18975 -46190,CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.40653285,5451 -46211,COC(=O)c1cn(NC(=O)/C=C/c2cc(OC)ccc2OC)c(=O)c2ccccc12,0,0.3974872,5748 -46230,COc1ccc(NC(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1,0,0.30993274,8998 -46254,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)Nc3ccccc3F)c3ccccc3c2=O)c1,0,0.3622437,6894 -46265,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccccc3)n2O)cc1,0,0.53598666,2550 -46289,Cc1ccc(CN=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)cc1,0,0.62973017,1326 -46304,O=C1N/C(=C/c2cccn2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1,0,0.6198331,1436 -46345,CCOC(=O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1,0,0.2999348,9502 -46359,Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)o1,0,0.53140694,2617 -46364,CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O,1,0.7571405,454 -46375,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccccc1,0,0.48355356,3507 -46376,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.26843208,11241 -46384,CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)=C(Cl)Cl,0,0.40164438,5597 -46388,CN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1,0,0.30842718,9074 -46448,Cc1nc(C)c(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C(=O)NN,0,0.4570721,4113 -46470,COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.6363994,1249 -46473,Cc1ccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)cc1,0,0.4175347,5153 -46497,CCCCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.4799161,3581 -46498,COc1cc2nc(=S)n3[nH]c(COc4ccccc4C)nc3c2cc1OC,0,0.6443645,1170 -46499,CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1,0,0.39245427,5890 -46542,COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1OC(F)(F)C(F)F,0,0.41365808,5260 -46549,C/C(CC(=O)NCC(C)C)=N\NC(=O)COc1cc(C)c(Br)cc1Br,0,0.35585573,7125 -46550,Cc1cccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1,0,0.6301635,1322 -46576,Cc1ccc(N(CCC#N)C(=O)CCl)cc1C,1,0.89655185,80 -46577,COc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.29256082,9866 -46578,CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21,1,0.904952,67 -46587,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1,0,0.33909822,7771 -46590,O=[N+]([O-])c1nn(-c2cccc(Cl)c2)n(O)c1=NCc1cccnc1,0,0.4558605,4146 -46595,CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1,0,0.23324557,13483 -46604,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.4021872,5578 -46622,COc1cc(C(=O)N/N=C(\C)Cc2ccccc2)cc(OC)c1OC,1,0.5336543,2581 -46623,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.66298574,1007 -46640,COc1ccccc1/C=C\C=N\NC(=O)CCn1nnc2ccccc21,0,0.5831539,1872 -46649,C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccco1,0,0.4875797,3429 -46650,CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.18146846,17335 -46653,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(OC)ccc21,0,0.4388156,4596 -46670,O=C1CCC(=O)N1c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1,0,0.15972309,19015 -46671,Cc1ccc(CNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1,0,0.15438502,19438 -46674,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.17362855,17940 -46687,CC(=O)Nc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1,0,0.21871948,14538 -46700,Cc1ccccc1NC(=S)NCc1cccn1C,0,0.25841403,11818 -46729,COCCN(C(=S)Nc1cccc(OC)c1)C1CCN(C(C)C)CC1,0,0.2911783,9943 -46730,COCCN(C(=S)Nc1ccc(OC)cc1)C1CCN(C(C)C)CC1,0,0.31894195,8618 -46763,CCOC(=O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1Cl,0,0.3661042,6760 -46768,CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.2929134,9852 -46776,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc54)c(=O)c3c2)c1,0,0.3654705,6781 -46786,CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1,0,0.42585123,4944 -46806,O=C1NC(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F,0,0.2350883,13353 -46812,CCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.8061233,253 -46821,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(C)ccc2C)CC1,0,0.20208336,15763 -46824,CCOc1ccccc1NC(=O)CCCN1C(=S)NC(C)(C)CC1C,0,0.22098707,14364 -46832,CCOC(=O)c1ccc(CNCc2ccc(Br)cc2)cc1,0,0.33871654,7782 -46846,CCOc1ccc(CCNC(=O)CSCc2ccc(C)cc2)cc1OCC,0,0.07916825,23343 -46862,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cnc[nH]1,0,0.16763934,18367 -46864,Cc1ccc(NC(=O)CCC(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.3604653,6960 -46865,COc1ccc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.28686675,10193 -46870,CC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2,0,0.3473055,7442 -46891,O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)N2CCC1CC2,0,0.43713173,4649 -46896,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21,0,0.43902975,4589 -46898,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=N)N21,0,0.3975302,5743 -46904,O=C(CCSCc1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.111172795,22155 -46911,Cc1ccc(-c2c(C(=O)N(C)Cc3ccccc3)oc(=O)c3ccccc23)cc1,0,0.5988452,1677 -46925,Clc1ccc(CO/N=C2\CCCc3nonc32)c(Cl)c1,0,0.3895902,5954 -46957,CCc1cccc(NC(=O)NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)c1,0,0.16413611,18649 -46959,CCOc1ccc(OCC)c(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1,0,0.17946105,17485 -46967,Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.13727489,20613 -46971,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCCC2)Cc2ccco2)cc1,0,0.21294338,14955 -46975,CCN(Cc1ccccc1)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.33677688,7853 -46993,Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.53383267,2576 -47005,COc1cccc(OC)c1C(=O)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.3667337,6742 -47024,C=CCOc1ccc(C=Nc2cccc(Cl)c2)c(O)c1,0,0.40418854,5514 -47040,CCc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)cc1,0,0.35230923,7244 -47063,CCOC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.50576574,3049 -47075,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(OC)c2)c1C,0,0.2598294,11726 -47076,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1C,0,0.27156934,11056 -47084,Cc1cccc2c1CC(C)(C)NC2=C(C#N)C#N,0,0.37349093,6500 -47124,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.47561866,3679 -47154,CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C,0,0.20004582,15898 -47162,CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,0,0.61103356,1536 -47173,CC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1,0,0.5843353,1861 -47175,C=CCNC(=O)c1c(Cl)nc(C)c([N+](=O)[O-])c1C,0,0.296922,9656 -47183,Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccccc1,0,0.21701215,14650 -47186,CCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C,0,0.36428428,6828 -47187,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(C)c1,0,0.29404494,9795 -47193,Cc1cccc(CCNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.13459896,20797 -47197,COc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.0780168,23376 -47242,O=C1NC(c2ccccc2)=NC1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F,0,0.39715686,5757 -47281,O=S(=O)(/N=C(/Nc1ccccn1)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.48711634,3441 -47288,CCCCNC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.3707923,6603 -47295,CCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c(C)c1)c1cccc([N+](=O)[O-])c1,0,0.27942336,10603 -47308,Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1,0,0.85402095,150 -47325,C/C(=N\N=C1\NC(=O)CC(C(=O)O)S1)c1ccc(F)cc1,0,0.24413158,12730 -47349,CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C,0,0.69564164,766 -47359,COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2cccs2)C1=O,0,0.41921607,5119 -47382,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.6321625,1299 -47383,Cc1ccc(C(=O)N/N=C/C2=Cc3ccccc3OC2C)cc1,0,0.57661766,1960 -47384,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1,0,0.42243165,5025 -47386,COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O,0,0.8189282,220 -47403,CCOC(=O)C(C)Sc1nc2c(c(-c3cccs3)c1C#N)CCC2,0,0.54250157,2438 -47407,COCc1cc(=O)[nH]c(=S)[nH]1,0,0.24437991,12718 -47413,CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.34525877,7525 -47434,Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)cc1,0,0.5616778,2153 -47441,COCCn1c(-c2ccc(C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.47910437,3604 -47447,COCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.29310116,9843 -47494,Cc1cc(C)cc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c1,0,0.15020105,19726 -47497,Cc1cccc2cc(COC(=O)c3cccs3)c(=O)[nH]c12,0,0.29513815,9739 -47503,Cc1ccc(N2C(=O)C3C(C(=O)c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1,0,0.31587642,8740 -47508,O=C1S/C(=C/c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.7311824,568 -47515,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.6856156,828 -47527,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cn[nH]c1-c1ccccc1,0,0.74874026,498 -47537,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.53596026,2551 -47575,Cc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)cc1,0,0.14974682,19759 -47581,COc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.57346594,1999 -47586,c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1,0,0.50888056,2996 -47599,Cc1ccc(C2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)cc1,0,0.8253282,205 -47628,Cc1cccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c1,0,0.47084993,3793 -47629,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1ccccc1,0,0.36995864,6631 -47634,Cc1ccc(C(=O)N/C(=C\c2cccs2)c2nc3ccccc3[nH]2)cc1,0,0.7366463,549 -47645,CCCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.41042888,5352 -47647,CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.5126941,2926 -47659,Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)cc1,0,0.35973328,6986 -47660,Cc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)c(C)c1,0,0.34625918,7481 -47661,O=C(Nc1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccco1,0,0.17174259,18076 -47689,CC1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1,0,0.4036825,5539 -47733,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2O)n1,0,0.8105729,241 -47755,Cc1ccc(-c2nnc(Oc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc23)cc1,0,0.6428137,1186 -47763,Cc1ccc(Nc2nnc(C(C)(C)C)c(=O)n2N)cc1,0,0.40103436,5620 -47766,Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1C,0,0.109894276,22224 -47779,C=CCn1c(O)c(N=NC(=O)OC(C)(C)C)c2ccccc21,0,0.38092625,6246 -47804,C=CCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3,0,0.52754617,2679 -47827,C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccco1,0,0.19544102,16218 -47837,O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1,0,0.64080423,1215 -47854,CCNC(=S)NCc1ccco1,0,0.32538512,8337 -47858,Cc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1,0,0.35180348,7264 -47907,CC(C)Oc1ccc(CN=C(N)N=C(N)N)cc1Cl,0,0.21472374,14831 -47922,CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.36991924,6633 -47947,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cccnc1,0,0.15054908,19700 -47955,COC(=O)C(NNc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.23782271,13138 -47971,O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1,0,0.5773732,1945 -47972,COC(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1,0,0.69220114,789 -47984,CCC(=O)NC(NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.20228101,15747 -47989,Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4s3)nc2n1,0,0.32685477,8271 -48020,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1,0,0.5911271,1776 -48021,Oc1ccc(N=Cc2sc3ccccc3c2Cl)cc1,1,0.7022072,723 -48029,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C,0,0.8654052,128 -48032,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F,0,0.3032791,9323 -48042,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Br)c1,0,0.22996359,13679 -48069,CCOc1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1,0,0.46834806,3855 -48077,Cc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.54173374,2453 -48078,O=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.4871968,3440 -48092,COC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1,0,0.52230746,2750 -48107,Cc1cc2c(C)nc(N/N=C/c3ccc(F)cc3)nc2o1,0,0.57309073,2007 -48132,Cc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,0,0.47393855,3712 -48169,CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.41298258,5285 -48180,Cc1ccc(CN(Cc2ccc(C)o2)C(=S)NCC(=O)O)cc1,0,0.20753178,15367 -48188,Cc1nc2sccn2c(=O)c1Br,0,0.1995283,15930 -48190,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.25995073,11718 -48196,Cc1ccc(-n2c(=S)[nH]c3nc4c(cc3c2=O)COC(C)(C)C4)cc1,0,0.22977412,13695 -48200,COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC,0,0.8539095,151 -48213,CN(C)[C@@H]1CCC[C@H]1OC(=O)C(c1ccccc1)c1ccccc1,0,0.2257822,14001 -48223,C=CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.28128374,10499 -48229,S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1,0,0.36456472,6820 -48235,S=c1[nH]nc(-c2ccccc2)n1/N=C/C=C/c1ccco1,0,0.37322077,6508 -48237,O=[N+]([O-])c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.22221926,14272 -48239,CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.38312542,6167 -48244,COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.26500866,11451 -48248,CCc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1,0,0.38052568,6262 -48250,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.24257937,12835 -48251,COC(=O)Oc1ccc(/C=C/C(=O)OC(C)C)cc1OC(=O)OC,0,0.31462416,8795 -48257,CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CCC2,0,0.6576211,1057 -48274,COc1ccc(OC)c(-n2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)c1,0,0.4751302,3690 -48292,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(Cl)cc1,0,0.41629133,5185 -48304,CC(C)OC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1,0,0.60206807,1630 -48352,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCC(=O)O,0,0.14269634,20256 -48357,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO,0,0.29231384,9886 -48372,COc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC,0,0.7752994,359 -48384,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1,0,0.7626839,413 -48386,COC(=O)CCc1sc(Nc2ccccc2)nc1-c1ccc(OC)cc1,0,0.49028686,3364 -48405,COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC,0,0.69630545,760 -48446,Cc1cccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])c1,0,0.44660646,4377 -48454,CCc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.47940776,3593 -48460,CC(/C=C/c1ccccc1)=N/NC(=O)C(O)c1ccccc1,0,0.5226641,2747 -48464,O=S(=O)(c1ccc(Cl)nc1)N1CCCc2ccccc21,0,0.3180946,8649 -48469,CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1,0,0.7394106,539 -48510,CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1,1,0.7117316,669 -48525,Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.1735957,17944 -48546,Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.4437416,4462 -48547,CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2c(C)cccn2c1=O,0,0.74559623,512 -48551,CCC(C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S,0,0.27399278,10902 -48557,COc1ccc(N=C(N)N=C(N)N)c(OC)c1,0,0.17380492,17924 -48585,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.4145425,5237 -48592,COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC,0,0.8230526,210 -48606,O=C(N/N=C/c1cccnc1)C(O)c1ccccc1,0,0.35272378,7227 -48619,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)c1,0,0.43286547,4770 -48635,Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1,1,0.8518404,153 -48643,CNC(=S)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12,0,0.69497347,771 -48645,COc1ccccc1/C=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.40921438,5380 -48652,CCC(C)n1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.1099257,22221 -48656,Cc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1,0,0.23342793,13473 -48658,COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.55869025,2186 -48661,Cc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)c(C)c1,0,0.23709066,13202 -48666,O=[N+]([O-])c1ncn(Cc2ccccc2Cl)n1,0,0.37482217,6453 -48670,Cc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)c1,0,0.72233963,612 -48676,O=C(OCc1ccccc1)C1=NNC2C(=O)N(c3ccccc3)C(=O)C12,0,0.15387362,19469 -48692,COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC,0,0.7241779,600 -48705,COc1ccc(CC2(C)OC(c3ccc(C)cc3)=NN2C(C)=O)cc1,0,0.29832664,9587 -48715,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1,0,0.5103999,2974 -48730,O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1cn[nH]c1-c1ccccc1,0,0.669423,959 -48745,Cc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1,0,0.2608184,11672 -48770,CC(=C/c1ccccc1)/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.7234391,608 -48792,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1,0,0.463886,3960 -48809,CCCCn1c(O)c(/C(CC)=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.14098115,20373 -48810,COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4C3C23C(=O)c2ccccc2C3=O)cc1OC,0,0.502439,3112 -48821,C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1nccs1,0,0.40414515,5516 -48826,CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl,1,0.4136262,5264 -48833,CCN1CCN(c2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.6392137,1227 -48840,CC(C)C(=O)O/N=C(\N)c1ccccn1,0,0.33587366,7892 -48852,O=C1NC(=Nc2ccc(Cl)cc2)SC1Cc1cc(Cl)ccc1Cl,0,0.66154826,1019 -48859,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.22286996,14223 -48861,Cc1ccc(N2C(=O)C(NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.21853979,14552 -48865,COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc4c(c3)OCCO4)n2)cc1,1,0.75215286,480 -48900,Cc1ccnn1CC(=O)N/N=C/c1cccs1,0,0.3510888,7288 -48903,Cc1cccc(/C=N/NC(=O)Cn2nc(C)cc2C)n1,0,0.30787438,9095 -48920,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccccc1O,0,0.715629,644 -48924,CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)sc2c1,0,0.633355,1288 -48944,COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1,0,0.6973464,751 -48979,CCCCn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3cc-2c1=O,0,0.568214,2054 -49017,NNc1ncnc2scc(-c3ccc(Cl)cc3)c12,0,0.6818224,858 -49020,CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1cccc(Cl)c1,0,0.6830886,851 -49037,CCOC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21,0,0.21809253,14580 -49049,COc1ccccc1/C=C/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S,0,0.52507555,2715 -49052,CC1=NNC(=O)C1CCC(=O)N/N=C/C=C/c1ccccc1,0,0.3045566,9251 -49054,COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=O)CC2)cc1,0,0.33326107,8006 -49068,O=C(N/N=C/c1ccc(O)cc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1,1,0.8566798,142 -49083,COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1,0,0.36941877,6654 -49088,CCOc1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1OC,0,0.5847687,1857 -49115,CCCCC(O)(CCCC)C(=O)NN(C(=O)OCC)c1ccccc1,0,0.16883782,18272 -49117,O=C(c1ccccc1F)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.293561,9814 -49121,COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC,0,0.3878189,6014 -49158,O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O,1,0.90126437,72 -49159,NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.3631283,6863 -49165,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)NC(C)(C)C)(C2)C3,0,0.39356595,5863 -49179,CC(=O)Nc1sc(N/N=C\c2ccccc2Cl)nc1-c1cccs1,0,0.7434829,522 -49180,COc1cccc(/C=N/NC(=O)CCn2nnc3ccccc32)c1,0,0.4815544,3547 -49184,CCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1,0,0.41208184,5307 -49186,O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)N1CCc1ccccc1,0,0.38487825,6114 -49189,CCOc1ccc(-c2n[nH]c(C(=O)NN)c2C)cc1,0,0.4787301,3614 -49195,Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)s1,0,0.73322237,558 -49210,CCC/C=N/NC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1C,1,0.54601693,2385 -49219,COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c(OC)c1,0,0.43609017,4677 -49233,O=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O,0,0.7823838,336 -49238,O=C(/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccccc1)c1ccccc1,0,0.465157,3926 -49264,CC(C)CN1CN(Cc2ccco2)CNC1=S,0,0.28137207,10494 -49300,CCc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1,0,0.568853,2048 -49327,Cc1c(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.343784,7585 -49331,N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)NCc1ccco1,0,0.6110163,1537 -49341,Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1,0,0.25560707,11975 -49343,CCC(C)Sc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.76434547,408 -49350,CCC(=NCCC(c1ccccc1)c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.458105,4080 -49358,CCOC(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,1,0.22291096,14217 -49360,COc1ccc(C(CCNC(C)c2ccccc2)c2ccc(F)cc2)cc1,0,0.54767495,2365 -49380,CC1=CN2C(=N)/C(=C/c3ccc(C)o3)C(=O)N=C2S1,0,0.59219533,1764 -49388,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(O)cc1,0,0.7351796,552 -49411,CCC1CCC(c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,0,0.1306567,21052 -49416,Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1,0,0.40920764,5381 -49422,COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)ccc1O,0,0.557411,2210 -49425,O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1,0,0.6727756,930 -49426,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1,0,0.2572039,11882 -49439,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1,0,0.24791607,12491 -49456,Cc1ccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)cc1,0,0.6052161,1594 -49464,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2c(SC)nnc(C)c2=O)cc1,0,0.19530398,16230 -49471,CCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1,0,0.18920131,16716 -49479,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.1651177,18557 -49489,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)o1,0,0.17951535,17481 -49524,Cc1ccc(C2(CC(=O)Nc3nccs3)CCOC(C(C)C)C2)cc1,0,0.22235124,14262 -49533,CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1,0,0.18779077,16831 -49547,CC1(NC(=S)N(CCO)CCO)CCS(=O)(=O)C1,0,0.43249625,4778 -49559,Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C,0,0.588331,1813 -49566,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.18129168,17346 -49579,CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.23019202,13667 -49586,COc1ccc(C2SCCN2C(=S)Nc2cccc(Cl)c2)cc1,0,0.2737655,10923 -49594,NC(=NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1,0,0.23566967,13308 -49600,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)c1,0,0.22647698,13947 -49604,CC(=O)N(CC(=O)O)c1ccccc1,0,0.11121392,22149 -49619,CCCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.3292652,8172 -49624,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F,0,0.310661,8969 -49632,O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1,0,0.6428899,1185 -49653,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC(C)O1,0,0.22780547,13859 -49677,COC(=O)Cn1c(=NC(=O)c2ccc(OC)cc2)sc2cc(OC)ccc21,0,0.1863886,16958 -49678,S=C(Nc1ccc(Cl)cc1)NN1CCOCC1,0,0.29089773,9958 -49702,CCC(C)OC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.18987302,16656 -49709,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccc(Cl)cc1,0,0.21707945,14646 -49723,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1,0,0.15172249,19618 -49739,CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1,0,0.5480914,2362 -49758,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C,0,0.6891334,806 -49759,CCCCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.28435317,10335 -49761,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2nc3c(cc12)CCCC3,0,0.5639743,2123 -49762,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Cl)cc2)cc1,0,0.27360892,10933 -49765,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccccc3)C2)cc1,0,0.30563942,9198 -49768,COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC,1,0.7049214,698 -49769,Cc1ccc(N=C2NC(=O)c3cc([N+](=O)[O-])ccc32)cc1,0,0.6869979,818 -49778,CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1,0,0.5268932,2689 -49803,CCn1c(SCc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3,0,0.46383643,3961 -49806,COCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.374364,6469 -49818,COc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1,0,0.45204684,4262 -49859,Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1,0,0.22223607,14271 -49876,Cc1nnc2sc(SCc3ccc(Cl)cc3)nn2c1=O,0,0.18257295,17237 -49914,COc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.19825085,16013 -49923,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCCc2ccccc21,0,0.29536366,9728 -49940,Cc1nc2ccccc2nc1SCC(=O)c1ccccc1,0,0.3443165,7560 -49949,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccccc1,0,0.5212222,2768 -49954,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccccc1,0,0.09555072,22863 -49957,O=C(CSc1ccc(-c2ccccc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.15145387,19644 -49969,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1ccccc1C,0,0.49738106,3208 -49977,Cc1ccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)cc1,0,0.3824934,6185 -50007,COc1ccc(CC(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1,0,0.5578846,2197 -50011,CCNc1nc(NCC)n2c(SCC(=O)c3ccc(C(C)C)cc3)nnc2n1,0,0.24978817,12356 -50013,COc1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1,0,0.3236532,8410 -50031,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1,0,0.21497504,14814 -50062,COc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1OC,0,0.12491627,21396 -50067,CCCCC(=O)NC1=C(C(=O)OC)SCC1,0,0.20476241,15549 -50073,Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-],0,0.45842746,4072 -50081,Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2[nH]1,0,0.57398504,1991 -50082,COc1cc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC,0,0.58303016,1874 -50092,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1,0,0.28660175,10207 -50095,CCOC(=O)CSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.18421772,17113 -50099,COc1ccc(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1,0,0.5879825,1814 -50107,O=C(NNc1nc2cc3c(cc2s1)OCO3)c1ccccc1,0,0.7414165,534 -50114,COc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1,0,0.28561297,10271 -50133,O=C(Nc1ccccc1)C1(c2cccs2)CCOCC1,0,0.29027918,9996 -50159,Nc1nc2c(F)cccc2s1,0,0.24171314,12892 -50168,COC(=O)c1cc(C)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1,0,0.11002621,22214 -50180,Cc1cccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1C,0,0.15716814,19226 -50185,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.9321059,39 -50188,CN(C)C(CNC(=S)Nc1ccccc1)c1cccnc1,0,0.35498956,7153 -50200,CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.1731478,17974 -50201,CC(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.3330348,8019 -50214,CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,0,0.17350526,17953 -50216,CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(C(=O)OCC)c1C,0,0.121246405,21611 -50226,CCNC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.35143152,7275 -50227,CCc1cccc(C)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1,1,0.64145386,1206 -50232,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.19131678,16541 -50250,COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CC(C)CC3)cc1,0,0.45478147,4176 -50269,O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.11350749,22020 -50273,COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1,0,0.26489854,11459 -50282,O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2,0,0.23578565,13300 -50283,Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1C,0,0.50935364,2983 -50286,Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.31611824,8736 -50298,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19714661,16090 -50324,CCc1cc(C(c2ccc(OC)c(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1,0,0.580249,1908 -50328,CCc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.53854513,2501 -50333,CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2c1,0,0.3983934,5710 -50375,CC(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccccc1,0,0.23054884,13649 -50393,CC(C)(C)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.19504918,16252 -50411,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl,1,0.47330734,3730 -50414,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.19619054,16161 -50421,Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1C,0,0.53374994,2578 -50434,CCOC(=O)C(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.5163055,2861 -50453,Cc1cccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,0,0.25119767,12250 -50454,O=C(Cc1cccs1)Nc1nnc(SCc2ccc(Br)cc2)s1,0,0.31810132,8648 -50455,O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccc(F)cc1,0,0.105498135,22435 -50470,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2ccccc23)cc1,0,0.55753136,2207 -50485,Cc1cccc(CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.20968115,15189 -50486,O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1,0,0.28125843,10500 -50537,CCCOP(=O)(OCCC)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.41400984,5252 -50541,C=CCNC(=S)NNC(=O)c1ccc(Br)cc1,0,0.49695098,3226 -50545,CCC(=O)Nc1nnc(-c2ccccn2)o1,0,0.26418865,11493 -50592,O=C(NCC1CCCO1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.12338598,21494 -50599,Cc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,0,0.17601617,17743 -50630,Clc1ccc(C2NCCc3[nH]cnc32)cc1,0,0.2786244,10648 -50631,CC(NS(=O)(=O)c1ccc(F)cc1)C(c1cccs1)N1CCOCC1,0,0.14893663,19807 -50633,Cc1ccc(C(=O)NC(O)C(Cl)(Cl)Cl)cc1,0,0.3946402,5826 -50646,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.16370344,18694 -50659,Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1,1,0.84518623,166 -50670,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15579838,19326 -50678,CCOc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.26768443,11288 -50718,CCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F,0,0.15352212,19494 -50723,O=C(COc1nc2ccccc2nc1N1CCOCC1)NCC(F)(F)F,0,0.21589468,14741 -50729,Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12,0,0.7659879,399 -50730,COc1cccc(CNC(=O)Cc2ccc(Br)cc2)c1,0,0.34870654,7374 -50735,CCN(C(=O)CSc1nnc(Nc2ccccc2C)s1)C1CCS(=O)(=O)C1,0,0.13739222,20604 -50742,CC(=O)NNc1ncnc2ccccc12,0,0.23878928,13078 -50752,Cn1c(N)c(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O,0,0.04944158,23729 -50779,CC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1438922,20154 -50781,CCOc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.695114,770 -50795,CCc1ccc(OCC(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1,0,0.58269006,1879 -50805,CCCN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccc(F)c(F)c1F,0,0.16289271,18761 -50806,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OC(C)C(=O)NC(N)=O)cc1OC,0,0.22796062,13838 -50807,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2)cc1OC,0,0.5037025,3084 -50826,CCC(=O)NNc1ncnc2ccccc12,0,0.22648384,13944 -50858,CSCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2[nH]1,0,0.43969068,4576 -50859,CCCCn1c(=O)c(CCC(=O)OC(C)C(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21,0,0.23099512,13614 -50867,O=C(CCNC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1,0,0.18800052,16812 -50893,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.44248605,4509 -50897,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.26075104,11677 -50904,Cc1ccc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1,0,0.37896025,6315 -50908,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1,0,0.5870443,1829 -50913,COc1ccc(C)cc1N(C(=O)c1ccccc1)c1nc2ccccc2s1,0,0.7101626,679 -50930,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccc(OC)c2)cc1,0,0.79217124,301 -50932,CCC(C)NC(=O)COC(=O)c1csc2c1CCCC2,0,0.08299248,23263 -50974,O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)NCc1ccc2c(c1)OCO2,0,0.18788598,16824 -50994,CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1,0,0.16577946,18515 -50998,CCc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,0,0.3017285,9399 -51007,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1905349,16601 -51020,Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccco4)cc3)sc2c1,0,0.3757871,6424 -51023,Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(C)c1,0,0.459966,4048 -51029,O=CN1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-],0,0.6802437,874 -51033,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c(Br)c1,0,0.26093143,11662 -51040,Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.2391436,13053 -51044,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.1567096,19261 -51054,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(C)cccc2C)cc1,0,0.5101841,2975 -51066,Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1,0,0.38453275,6123 -51079,CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc21,0,0.15519787,19378 -51096,CCNC(=S)N/N=C(\C)c1cc2ccccc2o1,0,0.28341785,10388 -51117,CCOc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1,0,0.4740216,3710 -51128,COc1cc2c(cc1NC(=O)CSc1ccc(Cl)cc1)oc1ccccc12,0,0.53089726,2626 -51136,CCc1cccc(CC)c1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.35207093,7254 -51142,Cc1nn(-c2ccccc2)c(N)c1C(c1ccccc1)c1c(C)nn(-c2ccccc2)c1N,0,0.6981671,747 -51143,CCOc1ccccc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.23646128,13243 -51161,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1,0,0.2839563,10355 -51164,COc1ccc(/C=C/C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.5335454,2587 -51165,CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3OC)ccc21,1,0.6905792,797 -51178,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1,0,0.2875309,10157 -51182,COc1cc(CCC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1OC,0,0.43306816,4760 -51214,C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1,0,0.20143186,15817 -51235,CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)NC2c2ccc(C)cc2)sc(C)c1C,0,0.7241186,601 -51257,COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccccc1)oc1ccccc12,0,0.22324501,14197 -51288,CC1Cc2ccccc2N1C(=O)CO/N=C/c1ccccc1OC(F)F,1,0.48826492,3415 -51292,O=C(CNC(=O)COc1ccccc1)NCc1ccccc1F,0,0.15393993,19466 -51296,CCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12,0,0.6097989,1547 -51303,CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(C)C)cc1OCC,0,0.1212462,21612 -51324,CCC(c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1C1CCCCC1)N(C)C,0,0.17701912,17674 -51334,CCOC(=O)c1c(C)[nH]c(C2=NNC(=Nc3ccccc3)SC2)c1C,0,0.672035,937 -51374,CCCCNC(=S)NNC(=O)c1ccc2c(c1)OCO2,0,0.22625855,13968 -51395,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)Nc1ccc(Cl)cc1F,0,0.2018514,15778 -51399,CCCCN(C(=O)CN1CCOCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08192142,23292 -51448,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.35029018,7314 -51451,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14089657,20379 -51453,CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)sc(C(=O)N(C)C)c1C,0,0.39270267,5882 -51460,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.25993785,11719 -51488,CCCCn1c(N)c(C(=S)NC(=O)CC(C)(C)C)c(=O)n(C)c1=O,0,0.27925432,10615 -51514,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccc(F)cc1,1,0.48734438,3435 -51521,Cc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1,0,0.51448125,2901 -51530,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1,0,0.08487765,23204 -51536,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1,0,0.50274616,3105 -51539,Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.4286603,4872 -51570,O=C(CNC(=O)c1cccc(F)c1)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.15602745,19308 -51575,COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C,0,0.10531594,22443 -51588,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15205234,19596 -51604,S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.4789279,3611 -51606,Cc1noc(C)c1CN(C(=S)NC(C)C)c1ccccc1,0,0.25502208,12018 -51618,CCc1cc[n+](/C(C(=S)Nc2cccc(C)c2)=C(/[O-])c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.3835986,6144 -51626,O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccc(Br)cc1,0,0.4152389,5207 -51652,Cc1cccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)c1,1,0.7533861,471 -51653,CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.7409354,536 -51660,NC(=O)CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1Cc1ccccc1,0,0.40119657,5612 -51672,Cc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C,0,0.25373042,12100 -51686,CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1,0,0.07529463,23447 -51687,Cc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12,0,0.2516797,12224 -51701,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1cnc2ccccc21,0,0.38049302,6264 -51704,O=C(CNC(=O)c1ccc(Cl)cc1)OCc1nc2ccccc2s1,0,0.21888644,14525 -51719,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1,0,0.2375485,13160 -51729,Cc1cccc(Nc2nnc(SCc3cn4ccccc4n3)s2)c1,0,0.3485312,7386 -51732,CCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.38568422,6089 -51733,C=C(C)CNC(=S)Nc1cccc2cnccc12,0,0.40573773,5479 -51746,CCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.45989758,4050 -51813,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1,0,0.5611712,2162 -51814,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.082308635,23280 -51817,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.09346031,22926 -51823,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.5757275,1972 -51826,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cl)c1,0,0.33558002,7905 -51828,Cc1cccc(C(=O)N[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)C(C)C)c1,0,0.23112118,13603 -51846,CS(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.4721541,3762 -51874,CCOc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1,0,0.38880184,5981 -51908,CC(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.20305541,15684 -51909,CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1,0,0.30560473,9200 -51964,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(C)c(C)c1)N(C)C,0,0.27463248,10873 -51972,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1Cl,0,0.5422878,2443 -51973,CC(C)n1c(=O)c(C=Nc2ccc(F)cc2)c(O)n(Cc2ccco2)c1=O,0,0.42767552,4899 -51975,CCOC(=O)NC(=O)C(=CNc1cccc(C)c1)C(=O)NC(=O)OCC,0,0.36993837,6632 -51976,COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1,0,0.4538289,4203 -52005,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.16379339,18682 -52014,Cc1nc[nH]c(=O)c1Br,0,0.2740129,10900 -52015,CN(c1ccccc1)c1cc(=O)[nH]c(=O)[nH]1,0,0.29586473,9707 -52021,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,0,0.36075372,6951 -52029,CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1,0,0.098495364,22735 -52049,O=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.24746105,12521 -52079,COc1ccc(Br)cc1CNC(C)c1ccccc1,0,0.32781753,8232 -52140,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1ccccc1OC3)CC2,0,0.6895862,803 -52172,O=c1nc(Nc2ccccc2)sc2ccc([N+](=O)[O-])cc12,0,0.6688028,964 -52194,CCCc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.40962368,5372 -52196,CCOP(=O)(OCC)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl,0,0.21773669,14606 -52198,Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1,1,0.79534733,286 -52201,CCOc1cc(/C=C2\SC(=O)N=C2N)ccc1O,0,0.5523778,2295 -52203,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.15535833,19361 -52212,CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O,0,0.6427992,1187 -52214,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2cccc(C)c2)cc1,0,0.25539696,11992 -52246,Nc1ncc(Br)cc1Br,0,0.33676067,7854 -52250,COc1cccc2c(O)cc(=O)n(C)c12,0,0.30965483,9009 -52257,O=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1,0,0.2879064,10140 -52276,Nc1cnc(Br)cc1Br,0,0.3753978,6433 -52277,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.44030988,4564 -52298,CCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.1374167,20599 -52312,CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.25594345,11951 -52335,CC1(C)CC(=O)C(Sc2ccccc2C(=O)O)=C(O)C1,0,0.020277357,23775 -52337,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)sc1Cl,0,0.09809607,22765 -52361,COCCn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21,0,0.4018896,5591 -52385,NC1=NC(=O)S/C1=C\c1ccc(O)cc1,0,0.49236456,3326 -52392,Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1,0,0.2987245,9568 -52411,Cc1cc(C)cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.16091666,18929 -52426,Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc2c1,0,0.6640553,992 -52444,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)CCC2,0,0.19970624,15918 -52456,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c1,0,0.30041707,9477 -52459,Nc1cc(=O)[nH]c(SCc2csc(-c3ccccc3)n2)n1,0,0.22512539,14056 -52460,CN(c1ccc(OCC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.214328,14862 -52469,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)ccc1Cl,0,0.19532157,16226 -52489,Fc1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1,0,0.49441287,3285 -52492,CC(=O)Nc1ccc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1,0,0.40150386,5603 -52500,Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1[N+](=O)[O-],0,0.5900888,1788 -52501,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1,0,0.13536948,20744 -52506,COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O,0,0.64572227,1162 -52524,CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n[nH]c1=O,0,0.15328057,19512 -52540,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1,0,0.20504113,15529 -52555,COc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N1CCCCC1,0,0.31767887,8673 -52578,COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.095696785,22851 -52603,CNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1,0,0.56529653,2099 -52604,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.18294357,17202 -52609,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl,0,0.1807354,17379 -52622,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.18804619,16807 -52623,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.5080758,3009 -52646,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC,0,0.2418813,12874 -52652,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.22536485,14032 -52688,CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.46671945,3882 -52710,Cc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1,0,0.3808184,6248 -52725,COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c2ccc(C)cc2)cc1,0,0.29049614,9985 -52732,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CC2=CCCCC2)s1,0,0.47819448,3627 -52734,C/C(=N/NC(=O)c1sc(=S)n(C)c1C)c1ccccc1,0,0.46497715,3931 -52768,COc1cccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,0,0.8020596,259 -52773,Cc1cccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)c1,0,0.19824663,16015 -52871,CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21,0,0.37687194,6380 -52875,O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1,0,0.5332748,2592 -52883,COc1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)NC3=S)sc2c1,0,0.8093718,246 -52894,COC(=O)Cn1c(=NC(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21,0,0.16085324,18936 -52901,Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1,0,0.32863927,8193 -52969,O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCCc1ccccc1,0,0.24886325,12425 -52973,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.11991581,21687 -53006,CNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1,0,0.13727322,20614 -53028,N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)Nc2ccc(Cl)cc2)cc1,0,0.52328205,2739 -53030,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1C,0,0.43407673,4737 -53082,O=[N+]([O-])c1cc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)ccc1Cl,0,0.44172394,4530 -53098,Cc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1,0,0.53830206,2506 -53109,Cc1cccc(C(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.1537675,19473 -53117,C/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccco1,0,0.29722983,9637 -53131,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(O)cc1,1,0.68207693,857 -53138,COc1ccc(/C(C)=N\NS(C)(=O)=O)c(OC)c1,1,0.35007623,7325 -53141,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1,1,0.23707193,13204 -53172,Cc1nn(Cc2ccccc2)c(C)c1N,0,0.219458,14483 -53173,COc1ccc(/C=N/OC(=O)Nc2ccccc2)cc1[N+](=O)[O-],0,0.5494796,2343 -53179,CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(C)[nH]c2ccccc12,0,0.3727634,6530 -53184,Cc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1[N+](=O)[O-],0,0.4229514,5008 -53204,CCCCC(=O)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.420384,5084 -53212,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.60059226,1656 -53219,O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.40366983,5540 -53220,CCc1nnc2c(N(C)C)nc3ccccc3n12,0,0.4931255,3309 -53224,OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1,0,0.43519723,4706 -53230,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1,0,0.12853523,21188 -53256,C#CCn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.5565803,2226 -53259,COCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.37671146,6387 -53267,CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3337795,7988 -53268,O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1,0,0.59976894,1665 -53284,CC1CCCC(C)N1C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.16615376,18491 -53293,O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.3162091,8728 -53297,COc1ccc(CNC(=O)COC(=O)CC2CC3CCC2C3)cc1OC,0,0.09186449,22983 -53300,CCOc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.13721654,20617 -53317,COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1OC,0,0.45588368,4145 -53323,CCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O,0,0.18438795,17100 -53325,CCC(C)(NC(=O)c1ccccc1)C(=O)O,0,0.24479626,12695 -53326,Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.24791762,12490 -53342,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1,0,0.3664064,6751 -53344,NNc1nc2c(Cl)cccc2s1,0,0.33163851,8071 -53352,NC(=S)N/N=C/c1coc2cc(Cl)ccc2c1=O,0,0.607355,1569 -53356,Cc1ccc2nc(NC(=O)CSc3nncc(=O)n3N)sc2c1,0,0.23934427,13047 -53371,Fc1cccc2sc(Nc3nc4ccccc4s3)nc12,0,0.79893285,271 -53394,Cc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1C,0,0.4643283,3949 -53406,CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(O)c3)on2)sc(C(C)=O)c1C,0,0.5124215,2934 -53412,Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1,0,0.39411372,5849 -53414,COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C)cc4)n3)nc2c1,0,0.7119703,668 -53433,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)cc1C,0,0.75701463,456 -53441,CCOCCCNC(=O)Cc1ccc(F)cc1,0,0.16622327,18485 -53462,COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)cc1,0,0.4403492,4562 -53464,Cc1nc(C)c(Cc2ccccc2Cl)c(=O)[nH]1,0,0.40204,5580 -53491,CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1,0,0.26309493,11552 -53492,O=C(CC1SC(=NCc2ccccc2)NC1=O)Nc1ccccc1,0,0.24982631,12353 -53494,CCCCc1ccc(NC(=O)CC(C)(C)C)cc1,0,0.29950237,9524 -53496,CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.42500615,4963 -53507,Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C,0,0.77476496,367 -53510,COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(F)cc1,0,0.37584698,6419 -53524,CC1=C(C)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C(C(=O)O)C1,0,0.29679325,9667 -53531,COCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.369017,6664 -53559,COc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(OC)cc3)c(C)nc2C)cc1,0,0.6046209,1599 -53562,O=C(c1cc2ccccc2oc1=O)N(c1ccc(Cl)cc1)C1C=CS(=O)(=O)C1,0,0.3858968,6082 -53572,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1,0,0.396047,5780 -53578,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1,0,0.20838048,15288 -53594,COc1cccc(-c2nn[nH]n2)c1O,0,0.23762208,13155 -53604,CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1,0,0.3645256,6823 -53616,CCN(CC)S(=O)(=O)c1ccc(N=NC2=C(O)CC(C)(C)CC2=O)cc1,0,0.23727584,13188 -53625,Cc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C,0,0.49818155,3189 -53638,Cc1ccc(C)c(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.13360308,20850 -53639,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3cccc(OC)c3)CC2)c([N+](=O)[O-])c1,0,0.5022945,3114 -53651,CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12,0,0.699103,742 -53671,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,1,0.33279958,8031 -53673,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.29719698,9644 -53675,CC(=O)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.20977993,15179 -53688,Cc1cc(C(F)F)nn1CC(=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.21605659,14730 -53693,S=C(NCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.29138327,9934 -53702,Cc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.40116665,5613 -53713,O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.5310624,2623 -53716,O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.52546144,2707 -53723,COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1,0,0.18465914,17078 -53729,COC(=O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br,0,0.12072858,21640 -53742,O=C(O)c1ccc(NCc2cccc(Br)c2)cc1,0,0.16020015,18980 -53775,CCCCn1c(=O)c(C=Nc2ccc(Cl)cc2)c(O)n(Cc2ccco2)c1=O,0,0.5063425,3038 -53786,CSCC[C@H](NC(=O)C(C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.23851807,13090 -53796,Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCSc1ccccc1Cl,0,0.23672543,13229 -53825,O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1cccs1,0,0.3601862,6973 -53838,O=C(NC(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1)c1ccccc1Cl,0,0.23532009,13338 -53844,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(SC(F)F)cc1,0,0.39764488,5737 -53883,COc1ccc(CCNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1,0,0.25505757,12013 -53894,CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCCC1,0,0.13654138,20667 -53938,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C12CC3CC(CC(C3)C1)C2,0,0.30086598,9444 -53939,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.45036814,4291 -53940,CN(C)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.1881143,16803 -53968,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.20356117,15632 -53976,Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccc1,0,0.5094846,2980 -54002,CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,0,0.2985949,9576 -54009,Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)c2ccccc2)cc1,0,0.5789685,1923 -54012,Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3cccc([N+](=O)[O-])c3)c2c1,0,0.7031261,712 -54024,Cc1cccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1,0,0.43698022,4653 -54029,CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1Cl,0,0.22453135,14095 -54047,O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21,0,0.0841417,23231 -54049,Cc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.19864844,15992 -54055,NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1,1,0.9105073,61 -54080,COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(Cl)cc13)CC2,0,0.5745156,1987 -54085,O=C(NCc1ccco1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.20796263,15329 -54099,CCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.19658111,16128 -54117,COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-],0,0.20974356,15182 -54119,COc1ccccc1CC(=O)NN1C(=O)c2ccccc2C1=O,0,0.19358629,16345 -54129,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,1,0.39798996,5723 -54133,C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1,0,0.39900243,5684 -54153,COc1ccc(/C=N\NC(=O)CCc2c(C)n[nH]c2C)c(OC)c1OC,0,0.3113525,8934 -54170,O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.21325587,14928 -54172,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nccs1,0,0.117740326,21807 -54183,COc1cccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1,0,0.494834,3274 -54209,COc1cc(C=O)ccc1OCCCCOc1ccccc1[N+](=O)[O-],0,0.49494284,3270 -54221,O=C(CCCc1ccccc1)NCc1ccc(F)cc1,0,0.19946769,15935 -54231,COc1cc(C)ccc1OCCCCOc1ccccc1C(C)=O,0,0.23281173,13512 -54232,COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.26535892,11428 -54240,O=[N+]([O-])c1ccccc1OCCOCCOc1cccc2cccnc12,0,0.50664747,3033 -54255,CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.31131196,8936 -54258,Brc1ccc(OCCOc2cccc3cccnc23)cc1,0,0.65416956,1081 -54264,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C)c2)c1,0,0.24179287,12882 -54276,O=C1C2C(c3ccccc3)=NN(c3ccccc3)C2C(=O)N1c1ccccc1,0,0.5490383,2350 -54302,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.21131292,15059 -54303,COc1cc(C=O)ccc1OCCOc1ccccc1[N+](=O)[O-],0,0.5012982,3129 -54305,CCN(CC)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.40043917,5641 -54309,C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1,0,0.29990542,9503 -54324,COc1cccc(NC(=O)CSC(N)=O)c1,0,0.1680975,18334 -54326,O=C(NC(=S)Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1,0,0.4808676,3565 -54356,CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21,0,0.7752666,360 -54362,CC1CN(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC(C)O1,0,0.1690655,18261 -54368,CNC(=S)N/N=C/C1=CCC2CC1C2(C)C,0,0.67655706,903 -54371,CCc1ccc(NC(=O)C(CC)c2ccccc2)cc1,0,0.28823626,10119 -54406,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1C,0,0.3067709,9151 -54419,CN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O,0,0.15193357,19606 -54424,CC1CCCCC1NC(=O)c1cc2ccccc2o1,0,0.24923156,12394 -54430,Cc1cccc(/C(N)=N/OC(=O)COc2ccccc2Cl)c1,0,0.35941768,7000 -54438,CCOc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OCC)c1OCC,1,0.22720493,13901 -54452,CC(C)CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.19311537,16383 -54453,Clc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1,1,0.53718156,2522 -54458,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1,0,0.27936256,10609 -54464,COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1,0,0.79440576,289 -54471,NC(=S)Cc1nc(-c2ccccc2)cs1,0,0.23501414,13363 -54494,Nn1c(SCCOc2ccccc2)nnc1-c1cccnc1,0,0.14049259,20402 -54519,COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)cc1,0,0.28552145,10274 -54526,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)ccc2OC)c1,0,0.5354757,2557 -54547,CC(=O)OCC#CCSc1nc2ccccc2n1C,0,0.23895405,13070 -54585,Oc1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c(O)c1,1,0.6865379,821 -54620,CCOC(=O)C(=O)NC(C)CCc1ccccc1,0,0.254659,12038 -54623,Cc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccc(C)cc2)cc1,0,0.10460416,22482 -54624,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.15787652,19159 -54630,Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1,0,0.51717234,2841 -54632,CCCCNC(=O)N1CCc2ccccc2C1,1,0.21386321,14892 -54640,Cc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C(=O)N(C)C,0,0.4422566,4513 -54648,Cc1nnc(-c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)o1,0,0.34137633,7689 -54680,COc1cc(/C=C/C(=O)N2CCCc3ccccc32)cc(OC)c1OC,0,0.67591554,909 -54720,CCCCN(CC)C(=O)c1ccc(-c2ccccc2)cc1,0,0.22639906,13955 -54736,COc1cc(/C=C/C(=O)NCc2ccccn2)cc(OC)c1OC,0,0.32668033,8277 -54751,CCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.300822,9450 -54773,O=C(Nc1ccccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2541767,12073 -54777,Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.60629684,1583 -54781,Cc1nc(NC(=O)c2ccccc2[N+](=O)[O-])sc1C(=O)N(C)C,0,0.46073896,4037 -54785,COC(=O)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.2427782,12822 -54804,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.16790871,18344 -54827,N/C(=N\OC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.16148566,18877 -54835,CC(C)(C)SCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.38795528,6011 -54847,COc1ccccc1N1CCN(C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1,0,0.16297826,18752 -54848,O=Cc1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.4223041,5030 -54856,CCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OCC,0,0.15764326,19177 -54877,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F,0,0.23643069,13247 -54889,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccoc1C,0,0.4957512,3258 -54905,COc1cccc(OC)c1C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.45619437,4135 -54909,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.16372178,18692 -54916,CCOc1ccc(N2C(=O)CN(C)C2=S)cc1,0,0.23596002,13284 -54917,CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.3563293,7110 -54957,CCCNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.17404576,17904 -54967,CCOC(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.22907694,13752 -54980,COc1cccc2c1OCC/C2=N\NC(=O)COc1ccc(C)cc1,0,0.38747674,6026 -54999,COc1ccc(CCNC(=O)Cc2cccs2)cc1,0,0.21087302,15093 -55005,CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.28117806,10506 -55006,Cc1ccccc1C(=O)NCCCc1ccccc1,0,0.24095571,12937 -55007,Cc1ccc(OCCC(=O)Nc2ccc(F)c(F)c2)cc1,0,0.19575004,16192 -55011,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1ccccc1Cl,0,0.22883533,13780 -55042,CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1,0,0.4214185,5051 -55057,CC(C)CCNC(=O)C(=O)NCCC1=CCCCC1,0,0.22712521,13906 -55066,Cc1csc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)n1,0,0.21738411,14628 -55088,Cc1ccc(C)c(Sc2ccc(NC(=O)CCl)cc2)c1,0,0.9121457,57 -55096,CCOC(=O)C(=O)N1CCN(CC)CC1,0,0.13857949,20532 -55100,Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1,0,0.8787968,103 -55112,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.18272483,17225 -55128,C=CCOc1ccc(/C=N/O)cc1Cl,0,0.45698625,4115 -55145,COC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.22974706,13699 -55146,COC(=O)[C@@H]1C(c2c(OC)cc(OC)cc2OC)=NO[C@H]1C(=O)OC,0,0.41810074,5142 -55149,COc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1,0,0.2644329,11482 -55170,CC(C)c1ccc(OCC(=O)NCCO)cc1,0,0.14864343,19823 -55172,CC(CCc1ccccc1)NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.21968274,14470 -55195,CC(C)c1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1,0,0.7919359,302 -55207,CCOC(=O)COc1ccccc1/C=C1/NC(=O)NC1=O,0,0.39765283,5736 -55212,COc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.28599212,10247 -55218,CCN(CC)c1ccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1,0,0.23961999,13030 -55225,O=C(NCCSc1ccccc1)c1ccc(Br)cc1,0,0.25710917,11893 -55242,COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1,0,0.6699524,957 -55257,COCCNC(=S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1,0,0.28087673,10521 -55259,C=CCC1(NC(C)c2ccccc2)CCCCC1,0,0.119956255,21684 -55283,O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1,1,0.7676783,389 -55340,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1,0,0.29661566,9676 -55360,COc1ccccc1C1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.18491668,17054 -55369,COc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CCC3)c1,0,0.63220197,1298 -55375,CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1cccs1,0,0.4965649,3237 -55378,CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccccc1,0,0.65918005,1046 -55394,COc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1,0,0.29975063,9512 -55400,COc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1,0,0.1498595,19751 -55408,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1,0,0.3220552,8485 -55411,CC(C)CNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.34658372,7464 -55442,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O,0,0.6703439,955 -55453,COc1cnn(-c2ccc(Br)cc2)c(=O)c1SCc1ccccc1,0,0.47027156,3810 -55464,COc1ccc2cc(Br)ccc2c1CC(=O)NC(C)(C)C,0,0.30625919,9171 -55474,Cc1cccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,0,0.84722024,162 -55519,Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12,0,0.20825349,15301 -55524,N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.2302383,13665 -55535,CCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,0,0.38724226,6032 -55557,CCCc1nnc(-c2ccc(OC)cc2)o1,0,0.19671035,16118 -55572,O=C(Nc1cccc(C(F)(F)F)c1)C1(c2ccccc2)CC1,0,0.2776932,10700 -55593,Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br,0,0.20060846,15869 -55595,COc1ccc(C2N(c3ccc(OC)cc3)C(=S)N3CCCN23)cc1,0,0.39513797,5817 -55611,Clc1cccc(N/N=C/c2ccc(N3CCOCC3)s2)c1,0,0.5159684,2872 -55622,Cc1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.15340582,19501 -55632,Brc1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.52627695,2698 -55636,O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1,0,0.57591367,1967 -55650,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,0,0.22515294,14052 -55652,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C,0,0.24308318,12804 -55662,CC(=O)c1sc(NC(=O)COc2ccc(C)c(C)c2)nc1C,0,0.31686357,8710 -55664,COC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.43925613,4586 -55681,CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O,0,0.3323818,8044 -55685,CCNC(=S)NNC(=O)c1csc(C)c1,0,0.22606996,13981 -55698,Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1,0,0.59504014,1725 -55702,COc1cc(OC)c(/C=N/NC(N)=S)cc1Br,0,0.7059752,696 -55718,CC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCN(C)CC1,0,0.24458842,12706 -55748,COc1ccc(/C=N/NC(=O)C(N)=O)c(OC)c1OC,0,0.448857,4322 -55762,CC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.18648048,16951 -55816,CCCCNC(=O)NNC(=O)COc1cc(C)cc(C)c1,0,0.15054744,19702 -55820,CCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.8262485,200 -55834,N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1,0,0.5038475,3080 -55836,CCOC(=O)CN/C=C(\C#N)c1ccccc1,0,0.34947228,7345 -55838,N#Cc1ccccc1N=Cc1ccc(Br)cc1,0,0.6040098,1611 -55844,CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1,0,0.5932359,1750 -55850,COc1cccc(/C=N/NC(=O)c2ccccc2)c1OS(=O)(=O)c1ccccc1,0,0.5143509,2904 -55853,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1,0,0.27774534,10698 -55858,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.4782673,3625 -55866,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)c1,0,0.33458003,7949 -55875,CC1CCCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])C1,0,0.27974755,10579 -55882,Cc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N(C)C,0,0.38881806,5980 -55897,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1,0,0.24735169,12533 -55918,COc1cc(/C=N/NC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccco1,0,0.4865761,3454 -55955,Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl,1,0.13159274,20985 -55981,Cc1nn(C)c(C(=O)N2CCOCC2)c1Cl,0,0.13264015,20904 -56040,C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O,0,0.5767485,1958 -56043,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0,0.5298528,2640 -56045,O=C1C=CCC(/C=C/c2ccccc2)O1,1,0.49954826,3169 -56050,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,0,0.50788116,3012 -56081,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Br,0,0.12185019,21572 -56094,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.17500472,17827 -56104,CCCCCCCCNC(=O)/C(C#N)=C/c1ccc(SC)cc1,1,0.41279414,5287 -56119,Cc1ccc(C)c(SCC(=O)NC(=O)NCc2ccccc2)c1,0,0.21320546,14933 -56129,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.25514996,12006 -56144,O=C(COc1ccccc1)OCc1csc(Nc2ccccc2)n1,0,0.2878258,10144 -56161,CC(C)CN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12312978,21504 -56169,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.18051778,17399 -56191,O=C(Nc1nccs1)c1cc(-c2ccco2)nc2ccccc12,0,0.60310906,1617 -56202,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)N(C)c2ccccc21,0,0.46291536,3983 -56215,COc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC,0,0.50354445,3088 -56221,CC(=O)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.15518625,19382 -56222,Cc1cc(C)cc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.21857275,14549 -56224,Cc1cccc(Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1,0,0.32876992,8189 -56257,CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.24733588,12536 -56294,CCNC(=S)N1CCN(c2ncccn2)CC1,0,0.19991834,15902 -56308,CNC(=O)NC(=O)C(C)OC(=O)CCCSc1nc2ccccc2s1,0,0.10178866,22609 -56312,CCOC(=O)C(=NC(C)(C)C)NNc1cc(Cl)ccc1Cl,0,0.34833404,7400 -56326,Cc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1,0,0.1026775,22573 -56327,O=C(Oc1ccccc1)n1c(=S)oc2ccccc21,0,0.25887823,11783 -56336,COC(=O)C(C)(C)ONC(=O)Nc1ccc(C)cc1,0,0.19992955,15900 -56338,CCNc1nc(Cl)nc(NCCOc2ccc(C)cc2)n1,0,0.44938776,4314 -56389,Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1,0,0.46431935,3950 -56426,COc1ccc(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c(OC)c1,0,0.4523824,4250 -56429,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl,0,0.20671895,15414 -56442,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCC1CCCO1)c1ccccc1,0,0.18814737,16798 -56445,CCNc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1[N+](=O)[O-],0,0.23791414,13132 -56449,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(C(=O)O)cc1,0,0.1659873,18500 -56454,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.08561128,23177 -56472,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.19531254,16227 -56475,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.37659347,6389 -56478,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(Cl)cc2)n(C)c1=O,0,0.12639068,21313 -56480,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cn1,0,0.1418997,20310 -56484,O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.39327502,5869 -56485,COc1ccc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)c(OC)c1OC,0,0.5482412,2357 -56486,CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.48883402,3395 -56488,Cc1ccc(C(=O)NC(c2ccccc2)C(Cl)Cl)cc1,0,0.40639284,5458 -56498,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCOC(=O)c2ccc(Cl)cc2)n1,0,0.48465246,3489 -56513,CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.6429541,1183 -56526,Cc1cccc(C(C)C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.24179961,12880 -56534,O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1,0,0.24787873,12494 -56536,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc2c(c1)CCC2,0,0.22041623,14416 -56537,CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1,0,0.2059851,15464 -56561,COc1ccc(CCNC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1,0,0.30329853,9319 -56610,NC(=O)NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.14427266,20138 -56646,CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.364922,6804 -56650,Cc1c(Cl)cnc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1Cl,0,0.23200597,13549 -56691,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.15598325,19311 -56699,Cc1ccc2nc(SCC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)[nH]c2c1,0,0.29886723,9559 -56705,NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,0,0.2514624,12238 -56720,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.22548465,14024 -56734,O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc2c(c1)OCO2,0,0.2723095,11007 -56750,CSCC[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,0,0.31412265,8813 -56753,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl,0,0.469496,3829 -56781,O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1,0,0.7522743,479 -56818,Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)c2C(N)=O)c(C)c1,0,0.61204654,1520 -56827,CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N(C)c3ccccc3)c2)cc1,0,0.2750086,10851 -56830,Cc1cccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)c1,0,0.7658892,400 -56836,O=C(CSc1c(Cl)cccc1Cl)NC1CCCc2ccccc21,0,0.36572245,6774 -56845,CN(C)c1ccc([N+](=O)[O-])cc1C(=O)O,0,0.15157402,19632 -56848,COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1O,0,0.8337335,188 -56867,CN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.25704783,11897 -56872,CCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.69301146,783 -56876,CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.6131167,1507 -56881,Cc1nn(-c2cccc(Cl)c2)c2nc(C(F)(F)F)[nH]c(=O)c12,0,0.44507888,4423 -56882,Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.15678655,19255 -56883,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c(O)n(C)c2ccccc12,0,0.58991146,1792 -56886,COc1ccc(CN=C(NS(=O)(=O)c2cccs2)SC)cc1,0,0.41861644,5133 -56932,COc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.11099404,22164 -56938,CC(C)(C)c1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1,0,0.551452,2310 -56975,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCC1=CCCCC1,0,0.1297166,21109 -56991,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cc2c(s1)CCCC2,0,0.37888697,6320 -56995,CC(C)NC(=S)N/N=C1\CCCCc2ccccc21,0,0.45755577,4099 -56999,CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(Cl)cc1,0,0.22886562,13776 -57012,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.38662526,6055 -57042,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.11475252,21956 -57044,Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c(C)n1-c1ccccc1,0,0.40002227,5661 -57051,Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3)sc2Cl)cc1,0,0.5547908,2256 -57055,O=C(/C=C/c1cccc(F)c1)N(c1ccccn1)C1CCCCC1,0,0.5923637,1759 -57063,O=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1,0,0.20383501,15606 -57064,O=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCCc2ccccc21,0,0.23820153,13115 -57081,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)CC(=O)Nc1ccccc1,0,0.32559142,8327 -57106,Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1[N+](=O)[O-],0,0.16215315,18820 -57116,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1,0,0.35409686,7174 -57146,CC(NC(=O)CSC1=NCCS1)c1ccccc1,0,0.17477468,17844 -57170,O=C1/C(=C/c2ccc3c(c2)OCO3)CCC/C1=C\c1ccc2c(c1)OCO2,0,0.91131264,59 -57198,Cc1[nH]c2ccccc2c1C(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl,0,0.22894712,13767 -57221,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1,0,0.43919018,4588 -57230,c1ccc(N=C2N=C(Nc3ccccc3)c3ccccc32)cc1,0,0.6084332,1560 -57259,CCOC(=O)C/C(C)=N/NC(=O)COc1ccccc1C,0,0.16677812,18438 -57278,COCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O,0,0.3526625,7230 -57295,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccco1,0,0.6566056,1060 -57302,Cc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl,0,0.23910967,13057 -57337,COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.29673305,9671 -57354,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1,0,0.6617364,1018 -57358,COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.253329,12125 -57368,C=CCNC(=S)N/N=C(\C)c1cc(OC)c(OC)c(OC)c1,0,0.31965128,8582 -57382,CC(C)N(CC(N)=O)C(=O)Cc1coc2cc3c(cc12)CCC3,0,0.07841293,23366 -57391,CC(=O)Nc1ccccc1OCC(=O)NC(C)c1ccc(F)cc1,0,0.1681292,18328 -57393,Cc1cccc(-n2cc[nH]c2=S)c1C,0,0.23948927,13039 -57396,COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1C#N)CC2,0,0.6352204,1264 -57404,O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F,0,0.18203352,17284 -57438,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl,0,0.120125175,21676 -57456,COc1cc(NC(=O)COC(=O)CSc2cc(C)ccc2C)c(C)cc1[N+](=O)[O-],0,0.20351057,15640 -57461,Cc1ccc(C(=O)N/N=c2\sc3ccccc3n2C)cc1,1,0.48862177,3404 -57481,CC(C)CN(C(=O)CN1CCOCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11342052,22026 -57488,Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)c(C)c1,0,0.16449134,18611 -57498,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1N,0,0.4683751,3853 -57508,Nc1ccc(C(=O)Nc2ccc(OC(F)(F)C(F)F)c(NC(=O)c3ccc(N)cc3)c2)cc1,0,0.5037381,3083 -57513,CCNC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1,0,0.4516196,4271 -57542,COc1ccc(C)cc1N(C(=O)c1cccc(F)c1)c1nc2ccccc2s1,0,0.72036225,624 -57552,Cn1c(N)c(C(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.26182422,11619 -57584,COc1ccc(C)cc1NC(=O)C(OC(=O)c1cc(C)oc1C)c1ccccc1,0,0.501453,3125 -57588,Cc1ccccc1NC(=S)N(C)CCc1ccccn1,0,0.16881402,18276 -57589,CSc1cccc(NC(=O)CCCOc2ccccc2)c1,0,0.29963028,9519 -57600,O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCO,0,0.22492103,14069 -57621,Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)cc1,0,0.36113217,6937 -57623,COc1ccc(OC)c(/C=C/C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.4430666,4490 -57647,CC(C)C(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)C(C)C)cc2)cc1,0,0.15231623,19572 -57662,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.3573906,7076 -57668,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.4250209,4962 -57669,C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1ccc(N2CCOCC2)cc1,0,0.30955672,9014 -57671,O=C(CSc1nncs1)Nc1ccc(Cl)cn1,0,0.19509812,16249 -57672,COc1ccc(N2Cc3ccccc3C2=NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.6021288,1626 -57682,CCC(C)NC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.28706804,10183 -57683,CCNc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1[N+](=O)[O-],0,0.27787057,10690 -57701,CC(NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.20471722,15556 -57729,CCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21,0,0.39913487,5681 -57731,O=C1NC2(CCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1,0,0.19357057,16346 -57753,C/C(=N\NC(=O)COc1ccccc1F)c1cc2ccccc2o1,0,0.279623,10587 -57763,O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1,0,0.14388509,20156 -57768,CC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.16921262,18252 -57779,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC,0,0.34025633,7737 -57783,Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1,0,0.76055485,428 -57803,Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.10797808,22321 -57823,COc1ccccc1CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.26315355,11546 -57841,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.09131741,23002 -57866,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccccc1,0,0.13467486,20789 -57868,CCC(CC)NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.38884845,5977 -57887,O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1,0,0.37861776,6332 -57898,N#CCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21,0,0.30930173,9028 -57904,CC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)NC(C)c1ccc(F)cc1,0,0.3695219,6649 -57915,CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1,0,0.3786221,6331 -57916,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C,0,0.1933336,16365 -57931,Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1,0,0.33919448,7766 -57934,Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3cccnc23)cc1,0,0.39685544,5764 -57972,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccco1,0,0.52140737,2763 -57987,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.20964412,15191 -57999,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CCCO1,0,0.2737948,10918 -58020,COc1cc(C(=O)NCc2ccc(F)cc2)cc(Cl)c1OC,0,0.35100317,7292 -58028,N#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.6294323,1329 -58037,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC(C)(C)C,0,0.33156785,8074 -58048,C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C,0,0.31187287,8910 -58069,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1,0,0.27840868,10660 -58071,CCOc1ncccc1C(=O)OCc1c(Cl)cccc1Cl,0,0.4419862,4522 -58099,COc1ccc(NCC(=O)N/N=C2\CCCC(C)C2)cc1,0,0.3014256,9413 -58100,COc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1Cl,0,0.31996647,8572 -58120,Cc1ccccc1OCC(=O)OCC(=O)NCc1cccs1,0,0.12433767,21438 -58135,CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(C2CC2)s1,0,0.17830306,17559 -58137,O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1,0,0.46452293,3943 -58139,CC1CC(C)CN(C(=S)NC2CCCCC2)C1,0,0.2262492,13969 -58140,COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c(OC)c1OC,0,0.57824,1935 -58154,COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C,0,0.20062709,15868 -58165,CCCNC(=O)COc1nc2ccccc2nc1N1CCOCC1,0,0.20650935,15426 -58174,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])cc2)n1,0,0.33597356,7889 -58177,C/C(=N\NC(=S)NC(C)C)c1cccc([N+](=O)[O-])c1,0,0.41101995,5342 -58178,COC(=O)c1ccc(CSc2nnc(NC(=O)C3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1,0,0.32377374,8406 -58192,S=C(Nc1cccc(Cl)c1)Nc1ccc2cn[nH]c2c1,0,0.42099187,5066 -58209,COCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-],0,0.12541261,21370 -58212,Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)s1,0,0.3163299,8723 -58217,Cc1ccc(NC(=O)/C(C#N)=C/c2ccsc2)c(C)c1,0,0.4965884,3234 -58223,CCOc1ccccc1C(=O)NCC(=O)OCc1c(C)noc1C,0,0.15301217,19533 -58225,COc1cccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c2ccccc2)c1,0,0.2506098,12300 -58271,COc1ccccc1NC(=O)/C(C#N)=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.66816616,966 -58362,CCNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.28229105,10441 -58379,Cc1cc(Cl)ccc1OCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.3864232,6062 -58391,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.38123646,6233 -58393,O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.4533834,4216 -58398,CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1,0,0.36241072,6886 -58407,Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1,0,0.7577704,449 -58414,CCOc1ccc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1,0,0.6939176,778 -58445,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.203441,15650 -58447,CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,0,0.19938101,15945 -58454,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.2827348,10416 -58459,CC(C)NC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15356272,19490 -58498,CC(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.1879603,16817 -58499,CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2,1,0.8640527,131 -58504,CC(C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.29525667,9735 -58518,CC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cn1,0,0.13345782,20859 -58554,CC(C)NC(=O)COC(=O)/C=C/c1ccco1,0,0.27069283,11113 -58568,COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1,1,0.7940369,294 -58570,COC(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc([N+](=O)[O-])c1,0,0.21384005,14895 -58584,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1C,0,0.2139235,14888 -58600,CN(C)c1ccc(C(CNC(=O)c2ccccc2Br)c2c[nH]c3ccccc23)cc1,0,0.6265194,1361 -58615,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O,0,0.14174253,20319 -58636,COc1cccc(CNC(=O)c2cccc(Br)c2)c1,0,0.26777524,11281 -58638,COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1,0,0.585122,1848 -58661,CC(C)(C)NC(=O)CON=C1c2ccccc2-c2ccccc21,0,0.3671168,6735 -58662,COc1ccc(OCCSc2nnc(-c3cccnc3)n2N)cc1,0,0.108114325,22317 -58666,N#CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1,0,0.27226123,11008 -58681,CCc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cccs2)cc1,0,0.10340545,22537 -58688,CC(C)c1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.15753734,19192 -58694,CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.15269396,19550 -58714,CC(C)n1c(O)c(N=Nc2ccccn2)c2ccccc21,0,0.43507758,4711 -58724,COc1cc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc(OC)c1OC,0,0.31805044,8656 -58726,Cc1ccc(C)c(OCCn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1,0,0.40783396,5420 -58729,C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2ccccc2c1=O,1,0.22559609,14010 -58747,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(O)cc1,0,0.502397,3113 -58750,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NCCC1=CCCCC1,0,0.12248755,21531 -58763,COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N,0,0.82929975,194 -58766,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)n(C)c1=O,0,0.10678628,22369 -58774,C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.0847543,23212 -58804,N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.2666523,11336 -58808,CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1,0,0.20149978,15810 -58830,CC1=C(C(=O)N2CCOCC2)C(c2cccc(C)c2)NC(=S)N1,0,0.27032968,11133 -58858,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OC(C(=O)NC(N)=O)C(C)C,0,0.2826557,10419 -58869,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1,0,0.64892447,1138 -58871,Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1,0,0.23731235,13187 -58889,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1O,0,0.27734518,10717 -58904,COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC,0,0.24189341,12872 -58907,COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC,0,0.36722767,6726 -58915,Cc1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1,1,0.6945152,775 -58921,CCn1nc(C(=O)NNC(=O)COc2ccc(OC)cc2)c2ccccc2c1=O,0,0.22080152,14385 -58959,CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])sc(C)c1C,0,0.27349213,10939 -58962,COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1O,0,0.7278635,579 -59019,CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)C,0,0.16754343,18377 -59021,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCc1ccccc1,0,0.14250821,20265 -59043,Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1,0,0.6020637,1631 -59046,CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1C,0,0.31359228,8839 -59055,Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.4368304,4657 -59060,Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,1,0.27068603,11115 -59072,O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccc(Br)cc1,0,0.37690613,6379 -59080,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1,0,0.13612843,20699 -59098,Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1,0,0.4234966,4996 -59124,COc1ccc(Br)c(C(=O)NCCC(C)C)c1,0,0.24255535,12838 -59155,O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1cccc(Cl)c1,0,0.28226182,10442 -59164,Cc1ccc(OCC(=O)N(Cc2ccccc2)C(C)(C)C)c([N+](=O)[O-])n1,0,0.24966368,12362 -59174,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)c1,0,0.4463944,4384 -59190,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,0,0.32236978,8463 -59205,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)c1,0,0.28013402,10560 -59217,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1C,0,0.35713765,7083 -59241,O=C(N/N=C/c1cccnc1)c1ccccc1[N+](=O)[O-],0,0.46942475,3835 -59247,COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-],0,0.23503342,13358 -59268,CCOC(=O)N=Nc1c(O)n(C)c2ccccc12,0,0.34832543,7401 -59283,CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl,0,0.37043294,6616 -59328,Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1,0,0.17392635,17913 -59343,CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl,0,0.3882588,6003 -59346,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl,0,0.18498775,17043 -59359,COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.12560256,21356 -59397,O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC2=NCCCS2)cc1,1,0.75870585,443 -59415,CC(=O)N=c1c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9720106,5 -59421,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1,1,0.92295337,50 -59425,COc1cccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1,0,0.58360577,1866 -59436,CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.33927077,7764 -59451,CCCCCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.43358934,4745 -59494,Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(C(F)(F)F)cn1,0,0.3762388,6409 -59520,Cc1ccccc1S(=O)(=O)NC1=NCCCCC1,0,0.16192709,18839 -59536,CCc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1,0,0.60625494,1584 -59544,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.43657914,4666 -59549,CCn1c(O)c(N=NC(=O)c2ccc(CSc3nncn3C)cc2)c2ccccc21,0,0.28259546,10423 -59562,CCCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.19645825,16136 -59565,COC(=O)Cc1csc(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1,0,0.4340553,4738 -59573,CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1,0,0.19975336,15914 -59585,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.25545213,11984 -59591,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1,0,0.4628735,3988 -59595,NP(=O)(OCC(F)(F)F)Oc1cccc2ccccc12,0,0.3779315,6348 -59612,CNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NC)c(C)c3)CCCCC2)cc1C,0,0.47063947,3801 -59633,COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1,0,0.05292625,23703 -59652,CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.35468206,7159 -59656,CC(NC(=S)Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1,0,0.23795569,13130 -59659,CCc1cc(SC#N)cc(C)c1NC(=O)CCl,1,0.8846085,99 -59663,Cc1ccc(-n2nc(C)c3c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)cc(-c4ccccc4)nc32)cc1,0,0.2516229,12227 -59664,CC(NC(=O)/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.557482,2208 -59678,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccc(Cl)cc1,0,0.13686244,20643 -59689,O=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccccc1,0,0.13728374,20611 -59730,CC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccccc1,0,0.27251834,10996 -59739,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1,0,0.23810834,13122 -59742,COc1ccc(Br)c(C(=O)Nc2cccc(Cl)c2Cl)c1,0,0.5788331,1925 -59773,COc1ccc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)c(OC)c1,0,0.19727194,16085 -59776,COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.30358776,9298 -59784,COc1ccc2c(CC(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])coc2c1,0,0.23628268,13262 -59799,Cc1cccc(S(=O)(=O)NNC(=O)c2sc(C)nc2C)c1,0,0.29897988,9554 -59802,CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1,0,0.32987845,8146 -59828,CC(C)NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.27537948,10827 -59832,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Cl)cc1,0,0.20236765,15744 -59844,Cc1c(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.2083751,15289 -59888,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1,0,0.16757448,18372 -59899,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)c1,0,0.3845199,6124 -59923,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.09593924,22838 -59924,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl,0,0.5217105,2757 -59928,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12,0,0.18277243,17219 -59929,CCCCn1[nH]c(-c2ccccc2)cc1=O,0,0.2994872,9525 -59969,COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.6173037,1457 -59970,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC(C)O1,0,0.13620114,20689 -59977,Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1,0,0.5666265,2079 -60012,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.28645372,10215 -60056,CN=c1scc(-c2cccs2)n1/N=C/c1ccccc1O,0,0.5481803,2359 -60068,O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1,0,0.2093893,15212 -60070,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.21525931,14788 -60084,CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.4183907,5135 -60099,CC1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.47781718,3637 -60122,Cc1ccc(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1,0,0.26308545,11553 -60133,Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1,0,0.1859133,16987 -60170,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(OC)cc(OC)c1)n2C,0,0.3006211,9466 -60172,CC(C)CN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14191473,20307 -60178,O=C(c1cnn(C(=O)c2ccccc2)c1)c1ccccc1O,0,0.40883487,5394 -60187,Cc1ccccc1S(=O)(=O)Nc1ncnc2scc(-c3ccccc3)c12,0,0.62312573,1403 -60196,COc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.44530362,4418 -60197,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.21200486,15008 -60200,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.14762953,19902 -60208,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(F)c(Cl)c1,0,0.3646607,6818 -60209,O=C(COc1ccc2c(c1)CCC2)NCc1ccccc1,0,0.22840767,13802 -60217,Nc1[nH]c(N=NC(=O)c2ccccc2)c2ccccc12,0,0.66249096,1011 -60258,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1,0,0.32578015,8319 -60259,COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc(OC)c1OC,0,0.50023025,3154 -60276,COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)oc1ccccc12,0,0.22307263,14208 -60300,COc1ccccc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccs1,0,0.3072924,9124 -60314,COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.18754,16863 -60349,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1C,0,0.39209467,5897 -60358,C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1,0,0.12802953,21216 -60366,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1C,0,0.24059325,12967 -60377,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)c2ccccc2Cl)cc1C,0,0.21520194,14791 -60400,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C)Oc3ccccc3)ccc2C)c(C)c1,0,0.3609633,6942 -60410,O=C(O)/C(=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.31411496,8814 -60418,CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.49939758,3170 -60422,CC(O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.29102546,9949 -60435,O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.20950937,15204 -60444,CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1,0,0.266584,11341 -60458,CCNc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1[N+](=O)[O-],0,0.25463414,12041 -60459,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.38223135,6193 -60472,Cc1cccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.24485388,12690 -60473,CCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.1681552,18326 -60498,Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1ccc[nH]1)C(C)C,0,0.08373645,23240 -60509,O=C(COc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.21418265,14868 -60538,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)Cc1cccs1,0,0.30582634,9188 -60540,Cc1ccc(NC(=O)NC(=O)COc2ccc(Cl)cc2Cl)c(C)c1,0,0.29642305,9683 -60546,N#CCSc1nc2ccccc2c2nc3ccccc3n12,0,0.7733126,374 -60556,CCC(N=c1cc(-c2ccc(OC)cc2)oc2ccc(C)cc12)C(=O)O,0,0.5176154,2834 -60587,Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)c(C)c1,0,0.34709805,7448 -60604,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.16569693,18520 -60641,COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O,0,0.450215,4294 -60645,Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1,0,0.34727678,7444 -60647,COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.43665105,4662 -60668,Oc1ccc(-c2c(-c3cscn3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1,0,0.5698913,2040 -60695,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(C#N)cc2)c1,0,0.5022379,3116 -60699,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.3291851,8177 -60709,O=C(COC(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.38392627,6132 -60724,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.28275615,10415 -60756,COc1ccc(-c2cc(=NC(CC(C)C)C(=O)O)c3cc(C)ccc3o2)cc1,0,0.4774323,3643 -60780,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.14774469,19890 -60798,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.23065914,13638 -60820,CCc1ccc(C2=NNC(=Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1,1,0.6077029,1565 -60849,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)s1,0,0.44531348,4417 -60860,O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1,1,0.49669874,3231 -60863,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2c(C)cccc2s1,0,0.2121347,15000 -60866,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)c1ccc(F)cc1,0,0.20574494,15481 -60877,CCOc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.44142047,4534 -60884,Cc1ccc(C(=O)N2NC(c3ccc(F)cc3)C3C(=O)N(c4ccc(C)c(C)c4)C(=O)C32)cc1,0,0.22613846,13975 -60909,CCOC(=O)c1sc(NC(=O)c2ccccc2F)c(C(N)=O)c1C,0,0.37201625,6559 -60921,O=C(c1cccc(F)c1)N1CCCN(C(=O)c2cccc(F)c2)CC1,0,0.21282525,14963 -60946,Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1C(C)C,0,0.46556127,3919 -60961,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.5094601,2981 -60964,C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)C)c1,0,0.33652607,7862 -60968,CCOCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,0,0.62826264,1340 -60985,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.56679434,2075 -60986,COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,0,0.182011,17287 -60987,CCC(C(=O)NC1CCCCC1)n1c(SCc2ccccc2F)nc2ccncc21,0,0.09671341,22812 -60998,COCCN1C(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2C1Nc1ccc(C)c(F)c1,0,0.5426276,2436 -61017,O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.2701865,11144 -61066,Cc1cccc(C)c1NC(=O)NN(C(=O)c1ccccc1)C(C)(C)C,0,0.29655465,9677 -61073,O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccccc1,0,0.37848616,6338 -61075,COc1ccccc1OCC(=O)NNC(=O)c1ccoc1C,0,0.20541152,15506 -61089,Cc1cccc(C(=O)N(NC(=O)Oc2ccccc2)C(C)(C)C)c1,0,0.2597444,11731 -61139,Cc1ccc(NCc2ccccc2F)cc1,0,0.3466036,7462 -61163,COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1,0,0.90266776,71 -61176,Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(C(C)C)c2)cc1,0,0.64796185,1149 -61220,C/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(C)o1,0,0.38855,5990 -61224,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c(Cl)c1,0,0.5792972,1920 -61228,COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC,0,0.1385424,20536 -61239,CCOc1cc(C2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2)ccc1O,0,0.66186583,1014 -61242,CCC(C)NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O,0,0.19092016,16569 -61260,COc1ccccc1C1C2=C(N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2,0,0.543427,2423 -61271,COC(=O)c1c(S(C)(=O)=O)nc(-c2ccccc2)[nH]c1=O,0,0.35520893,7147 -61281,N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.5498847,2334 -61285,CCSc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,0,0.14906047,19799 -61292,COc1cc(OC)c2c(c1)C(=O)OC2,0,0.4559146,4142 -61296,CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1,1,0.61449176,1488 -61315,COc1ccc([N+](=O)[O-])c2c(=O)ccoc12,0,0.4125613,5294 -61328,O=S(=O)(NCc1ccco1)c1ccc(Cl)nc1,0,0.28659698,10209 -61331,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,0,0.52380645,2728 -61334,NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCCC2,0,0.15352395,19493 -61345,CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.5987654,1679 -61358,CCSc1ncc(C)cc1[N+](=O)[O-],0,0.30695692,9142 -61362,CCNc1nc(C)c(CN(C(C)=O)c2ccccc2)nc1C#N,0,0.2235173,14169 -61374,O=C(N/N=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1,0,0.39050925,5933 -61375,Cc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=O,0,0.4355512,4694 -61384,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(C)C2,0,0.13070285,21048 -61385,CCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24150112,12906 -61431,Cc1nn(C)cc1CNC(=O)C1(C)CC1(Cl)Cl,0,0.11388397,22005 -61432,CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,0,0.56563383,2096 -61440,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N,0,0.58876586,1805 -61445,Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1Cl,0,0.42846596,4880 -61477,CC(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NC(=O)c1ccco1,0,0.26747698,11299 -61490,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,0,0.5693302,2047 -61496,CCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1-c1ccccc1,0,0.24384196,12756 -61507,COc1cc(O)c(CCC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.43974856,4574 -61516,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09289105,22949 -61549,COc1cccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2Cl)c1,0,0.22253126,14253 -61552,COCCNS(=O)(=O)c1cc(C)c(C)cc1C,0,0.23226842,13534 -61562,Cc1cc(C)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1,0,0.6547596,1077 -61595,CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S,0,0.13950534,20477 -61612,CC(C#N)(Nc1ccc(Cl)cc1)c1cccnc1,0,0.31362212,8837 -61618,CC1(C)CCC(=O)N(c2ccccc2)C1=O,0,0.19135174,16538 -61633,CC1CN(C(=O)c2cccc(COc3ccc(Br)cc3)c2)CC(C)O1,0,0.16403401,18654 -61636,Cc1cccc(-n2c(-c3ccoc3C)n[nH]c2=S)c1,0,0.41578105,5196 -61639,O=C(NCc1cccs1)c1cccnc1Cl,0,0.20075372,15859 -61648,CCSC1=N/C(=C\c2ccccc2)C(=O)N1,0,0.3457973,7504 -61701,Cc1ccc(C)c(NC(=O)c2sc(Cl)nc2C)c1,0,0.4919806,3330 -61702,Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1,0,0.2557355,11967 -61703,COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)cc1O,0,0.6285577,1337 -61768,CCONC(=NC)c1nonc1N,0,0.28940207,10044 -61769,COc1ccc2c(c1O)Cc1ccccc1C2=O,0,0.745015,516 -61819,CN(C)Cc1ccccc1Sc1ccccc1Br,0,0.41339964,5270 -61838,CCCCNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.1276496,21252 -61847,CCOC(=O)C/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.2564955,11923 -61848,COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.3341332,7970 -61879,CCCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],0,0.24908309,12411 -61895,Fc1ccc(CNCc2ccccc2C(F)(F)F)cc1,1,0.3170932,8698 -61909,C=CCSc1nccc(=O)[nH]1,0,0.16542651,18531 -61920,Cc1ccccc1Nc1nc2ccccc2n1C(C)C,0,0.5031883,3094 -61942,O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Cn2cc(Br)cn2)o1,0,0.46504036,3929 -61963,CCn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,0,0.24369387,12763 -61972,COc1cc(OC)cc(-c2nn[nH]n2)c1,0,0.26527122,11435 -61989,CNc1nc2ccccc2n1N,0,0.2583144,11823 -61996,CCCC/C(=N\NC(=O)c1ccc(Br)o1)c1ccccc1,0,0.4820388,3539 -62041,C=CCNC(=S)NNC(=O)c1ccc(Br)o1,0,0.48594758,3463 -62046,O=C(CSCc1ccc(Cl)cc1)NCc1ccccn1,0,0.106545545,22383 -62047,CCCCC1NC(=S)N(C2CCCCC2)C1=O,0,0.09011286,23045 -62082,Cc1cc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)no1,0,0.21437503,14857 -62106,COc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.33309242,8014 -62117,Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1,1,0.5807991,1903 -62137,Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3ccccc3[nH]2)n1,0,0.27946275,10601 -62141,CCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.49482092,3276 -62161,Cc1ccc(NCc2cccnc2)c(Br)c1,0,0.22099929,14363 -62193,COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccco1,0,0.20238408,15741 -62229,CCN(C(=O)c1ccnn1C)c1ccccc1,0,0.17562485,17772 -62232,CCCCC(=O)N/N=C/c1sccc1C,0,0.4735783,3725 -62239,CCOc1ccccc1NC(=O)c1c(Br)cnn1C,0,0.2914995,9926 -62241,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Br)s2)cc1,0,0.25323614,12131 -62249,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,0,0.21938956,14489 -62256,O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1,0,0.34181687,7667 -62261,CC(/C=C/c1cccc([N+](=O)[O-])c1)=N\NC(=O)c1ccncc1,0,0.6351563,1267 -62277,CC1CC2=C(C(=O)O1)C(c1ccc(Cl)cc1)Nc1ccccc1N2,0,0.6869266,819 -62293,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1,0,0.59220713,1762 -62324,C=CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)cc1Cl,0,0.76364523,410 -62328,CCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.21288484,14960 -62355,C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)s1,0,0.2995449,9522 -62365,COc1cc(C(=O)Nc2ccccc2C2COC(=O)C2=N)cc(OC)c1OC,0,0.72062385,622 -62405,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)cc1C,0,0.54241407,2440 -62407,Cc1cc(NC(=O)c2ccccc2F)on1,1,0.25238043,12185 -62414,CCOC(=O)C(=Nc1ccccc1)NO,0,0.3071273,9130 -62431,COC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1,0,0.10965446,22237 -62437,CCCNC(=O)c1cc2ccccc2c(=O)o1,0,0.2541926,12069 -62446,C=CCOc1c(Br)cc(/C=N/NC(N)=O)cc1OC,0,0.4791133,3603 -62473,Cc1c(Cl)c(C(=O)N2CCCC2)nn1C,0,0.17974383,17463 -62486,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1,0,0.52462196,2718 -62490,CCCn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O,0,0.422983,5006 -62491,C=CCC1(C)C(=O)N(c2ccccc2)c2ccccc21,0,0.35867214,7024 -62495,CCCc1cc2c(cc1NC(=O)c1ccccc1F)OCO2,0,0.35899696,7011 -62507,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1cc(C)on1,0,0.28028274,10552 -62512,CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(Br)c1OC,0,0.4771952,3650 -62521,O=C(N/N=C\c1ccc(F)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1,0,0.6915202,790 -62564,CCOc1cc(OCC)nc(S(C)(=O)=O)n1,0,0.28069675,10529 -62573,COc1ccc(C2COC(=O)C2=N)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.6050753,1597 -62576,COc1cc(C(N)=O)cc(Br)c1OCc1ccccc1,0,0.30704004,9133 -62581,Cc1c(N)c(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-],0,0.597288,1702 -62594,COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)C(c3cccc(F)c3)C1CC2,0,0.5196826,2794 -62598,Nc1n[nH]c(N)c1N=Nc1cccc(F)c1,0,0.43933126,4583 -62607,CCOc1ccc(NC(C)C(=O)N/N=C/c2cccs2)cc1,0,0.43714073,4648 -62613,Cc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1,0,0.6647381,987 -62620,CCNC(=S)Nc1ccc(C)c(Cl)c1,0,0.24246113,12841 -62637,COc1cc(Cl)nn(-c2ccccc2)c1=O,0,0.3690442,6662 -62643,CCOc1ccccc1C=Nc1ccccc1C(=O)Nc1ccccc1,0,0.6605154,1029 -62666,N#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1,0,0.22985102,13690 -62683,Cc1ccccc1C=Nc1ccccc1C(N)=O,1,0.6538179,1088 -62686,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.3225111,8459 -62693,CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CC2c2ccccc2)cc1,0,0.29171106,9916 -62695,Cc1ccccc1C(=O)O/N=C(\N)c1ccncc1,0,0.21150653,15043 -62697,CCN=C(NC#N)SCc1c(F)cccc1Cl,0,0.28364837,10376 -62720,CCc1c(OC(C)=O)c2ccccc2n(C)c1=O,0,0.23210567,13542 -62748,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,0,0.1653862,18533 -62766,CCOC(=O)C=Nc1c(N)n(C)c(=O)n(C)c1=O,0,0.22534628,14034 -62773,Cc1cccc(N2CCN(C(=O)c3cc(C)oc3C)CC2C)c1,0,0.5721506,2016 -62797,O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1,0,0.31719038,8690 -62799,CN(C)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.24793766,12488 -62836,NC(=O)c1cccnc1Nc1cccc(F)c1,0,0.33329067,8004 -62840,C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O,0,0.34574586,7505 -62850,Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1,0,0.5502888,2327 -62864,COC(=O)c1ccc(N)c(N=CC2=C(O)CC(C)(C)CC2=O)c1,0,0.23499577,13364 -62870,Nc1c(Cl)cc(NC(=O)c2ccccc2C(=O)O)cc1Br,0,0.21230528,14989 -62916,Cc1cccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.24801247,12485 -62921,Cn1cccc1/C=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1,0,0.44234735,4511 -62930,Cc1ccccc1C(=O)NNC(=O)c1cc(N)cc([N+](=O)[O-])c1,0,0.3605116,6958 -62938,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2)c1,0,0.4066215,5447 -62980,Cc1ccc(N=Nc2c(N)[nH]n3c(=O)cc(C)nc23)cc1,0,0.5204153,2782 -62990,COC(=O)c1ccc(SC)cn1,0,0.26773232,11285 -62992,Cc1ccsc1C(=O)c1sccc1C,0,0.32368848,8408 -63011,CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)C(O)(C(F)(F)F)C1,0,0.372573,6541 -63016,O=C1C2C(C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)C1C=CC2C12CC2,0,0.37189382,6565 -63026,CCn1ncc(C2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C,0,0.6080829,1564 -63030,CC(=O)Nc1cc(C)c(S(C)(=O)=O)c(C)c1,0,0.30071774,9461 -63045,O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1,0,0.17255826,18017 -63046,O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Br)c1,0,0.122141846,21557 -63054,Cc1cccc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)c1,0,0.123794116,21469 -63060,CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.25647637,11926 -63068,O=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO,0,0.16885442,18270 -63081,Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.52331924,2738 -63087,COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)c1,0,0.12852883,21189 -63091,CC(C)CC(C)NCc1ccc(C(F)(F)F)cc1,0,0.24837993,12458 -63118,CCOC(=O)c1nnn(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)c1C(=O)OCC,0,0.54952747,2338 -63130,COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.3783044,6340 -63132,CC(=O)c1cccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)c1,0,0.13731669,20610 -63145,CCc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,0,0.46233907,4001 -63161,CC(C)(C)NC(=O)c1ccc2nsnc2c1,0,0.37160513,6578 -63163,CC(C)COP(=O)(CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O)OCC(C)C,0,0.15502277,19396 -63168,COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)CC1,0,0.24873105,12439 -63182,COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N,0,0.5541271,2272 -63189,C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1,0,0.34572682,7506 -63195,O=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.28618494,10232 -63213,O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccccc2F)c1,0,0.19529724,16232 -63215,Cc1ccc(NC(=O)c2ccccc2NC(=O)CCC(=O)O)cc1,0,0.14006914,20435 -63249,O=C(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,0,0.15724024,19221 -63251,COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)cc4)c(=O)n32)c1,0,0.22010481,14442 -63258,CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S,0,0.5614452,2157 -63268,O=C(NN1CCCCC1)c1ccccc1,0,0.25569537,11970 -63277,O=C(O)[C@H](CSCc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.18271264,17227 -63279,CCOCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3814432,6225 -63291,Cc1ccc(OCCCNC2CCCC2)cc1,0,0.30190346,9391 -63304,COc1ccc(Nc2oc(COc3ccccc3OC)nc2C#N)cc1,0,0.61361176,1497 -63310,CC(C)CN=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,1,0.33629438,7874 -63313,Fc1ccc(/C=N/Nc2ccccn2)cc1,0,0.477384,3644 -63355,CCSc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1,0,0.37187126,6566 -63410,CCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC,0,0.18249646,17243 -63432,CC(=O)Nc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.3424512,7639 -63467,CCOC(=O)c1ccccc1N=N/C(C(C)=O)=C(/C)O,0,0.39454424,5831 -63476,CCn1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cn1,0,0.47071096,3798 -63479,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(CC)C2,0,0.10972782,22234 -63502,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(Br)cc1,0,0.17284489,17994 -63506,COc1cc(NC(C)=O)c2ncccc2c1[N+](=O)[O-],0,0.6081022,1562 -63534,Brc1cccc(CNCc2cccs2)c1,0,0.23879784,13076 -63551,COC(=O)NNC(=O)/C=C/c1ccccc1,0,0.48249957,3530 -63564,COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1,0,0.18750803,16865 -63581,CCCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1,0,0.18052988,17398 -63620,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0,0.35990667,6981 -63633,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)SC1=Nc1ccc(OC)cc1,0,0.5981239,1690 -63645,COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)ccc1OC(C)C(=O)O,0,0.6769282,900 -63675,CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.33662546,7857 -63726,CC(=O)Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1,0,0.37389907,6489 -63730,COc1ccc(C(=O)NC(=S)NC2CCSC2=O)cc1,0,0.32619455,8299 -63747,COc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1,0,0.3332699,8005 -63748,COc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14012975,20432 -63753,CCC(C)NC(=S)Nc1ccccc1OC,0,0.18727335,16885 -63761,Cc1cc(OCCn2cnc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.35842925,7036 -63783,Cc1cc(C)cc(N2CN=C3SCC(=O)N3C2)c1,0,0.33296895,8022 -63792,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(N(C)C)cc1,0,0.327107,8259 -63796,Cc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,0,0.3507393,7296 -63801,COc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,0,0.2228025,14234 -63827,Cc1ccccc1CSCCNC(=O)c1ccccc1,0,0.23976998,13020 -63831,CC1CCN(CCOCCOc2ccccc2-c2ccccc2)CC1,0,0.2393896,13044 -63841,O=[N+]([O-])c1ccc(Sc2ccccc2)nc1,0,0.42349097,4997 -63846,Cc1cc(OCCCn2ccnc2)ccc1C(C)C,0,0.25982583,11727 -63857,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1[N+](=O)[O-],0,0.19195415,16493 -63863,CC1=NN(C(C#N)c2cccc([N+](=O)[O-])c2)C(C)(C)C1,0,0.4004481,5639 -63874,CC1CCCN(CCOc2ccc(Br)cc2)C1,0,0.27104536,11091 -63879,O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1,0,0.5856422,1841 -63880,CCOC(=O)C(CCCCOc1cccc(CC)c1)C(=O)OCC,0,0.23612498,13276 -63882,O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCOCC2)cc1,0,0.24532498,12652 -63911,Cc1c(Cl)cccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.36662292,6744 -63915,CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.18008089,17429 -63921,Cc1c(Cl)cccc1NC(=S)NC1CC1,0,0.40390596,5528 -63928,COc1ccc(OC)c(NC(=S)NCCN2CCOCC2)c1,0,0.2504372,12308 -63941,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1N,0,0.42495418,4966 -63950,CCOC(=O)Cc1csc(NC(=S)NC(=O)CC(C)C)n1,0,0.25654635,11919 -63975,Cc1ccc(OCc2nc3ccccc3[nH]2)cc1,0,0.50165784,3120 -63981,COC(=O)c1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1,0,0.53392583,2575 -63993,O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl,0,0.39051324,5932 -63997,CSc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1,0,0.2453131,12653 -64012,COc1ccc(CNC(=O)CSCc2cccc(Cl)c2)cc1,0,0.14297058,20235 -64013,CCCCNC(=S)Nc1ccc(Cl)cc1,0,0.40844542,5402 -64020,Cc1ccc(CSCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2937338,9804 -64037,O=C(COc1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.12614782,21331 -64044,CNC(=S)NCCN1CCOCC1,0,0.32396364,8399 -64047,S=c1[nH]nc(-c2cccc(Cl)c2)n1Cc1ccccc1,0,0.36807662,6698 -64050,CCCNC(=S)Nc1ccc(Cl)cc1C,0,0.24187873,12875 -64061,S=C(NCCc1ccccc1)NCc1ccccc1Cl,0,0.36842868,6680 -64080,CC(C)(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.46409053,3954 -64090,O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.17763449,17616 -64099,Cc1ccc(SCC(=O)NCc2ccncc2)cc1,0,0.18444222,17095 -64113,O=C(/C=C/c1ccccc1)NC1CC2CCC1C2,0,0.27683994,10738 -64117,COc1cccc(C(=O)NCCOc2cc(C)cc(C)c2)c1,0,0.32515806,8345 -64124,COc1ccc(C/C(N)=N/OC(C)=O)cc1OC,0,0.20708877,15395 -64131,Cc1ccccc1CSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.05941416,23664 -64144,Cc1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1C,0,0.27834606,10663 -64166,COc1cc(/C=C/C(=O)NC(C)C)ccc1OCc1ccccc1,0,0.41302708,5282 -64178,COc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.4628275,3991 -64190,CCCOC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.14080046,20387 -64201,Fc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,0,0.2141566,14873 -64227,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccco1,0,0.23829599,13105 -64240,CCCNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.30223987,9374 -64241,COc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.31298262,8862 -64248,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.2322521,13535 -64278,CCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.23072019,13632 -64280,COc1ccccc1N1CCN(C(=O)/C=C/c2cccs2)CC1,0,0.34326178,7608 -64304,CC(CCc1ccccc1)NC(=O)CSc1ccccc1,0,0.3111854,8947 -64323,S=C(Nc1ccc(Br)cc1)NC1CCCCC1,0,0.4061265,5469 -64351,S=C(Nc1ccc(Br)cc1)NC1CCCC1,0,0.4061265,5470 -64354,COc1ccc(NC(=S)N2CCCC2)cc1,0,0.20070551,15863 -64371,CCOc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.5119887,2942 -64376,COc1ccc(NC(=S)c2ccccc2)cc1,0,0.41058484,5350 -64379,Cc1ccc(C)c(NC(=S)NCCSc2ccc(Cl)cc2)c1,0,0.40992138,5364 -64396,COc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.22654799,13940 -64401,COc1cccc(C(C)NC(=O)c2c(F)cccc2Cl)c1,0,0.2971238,9649 -64425,CCNC(=S)Nc1ccc(Cl)cc1,0,0.36777577,6710 -64435,COc1ccc(OC)c(NC(=S)NCc2cccnc2)c1,0,0.21692075,14657 -64444,COc1ccc(-c2cn3cccnc3n2)cc1F,0,0.49008164,3367 -64463,Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(C)C,0,0.3105134,8975 -64465,CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O,0,0.2785471,10655 -64474,CCN(CC)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.41732192,5159 -64490,CCOc1ccc(N=C(NN)c2ccc3ccccc3n2)cc1,0,0.6351277,1268 -64494,Cc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,0,0.27640176,10769 -64495,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccccc1C(F)(F)F,0,0.29905057,9552 -64499,Cc1ccc(NC(=O)C(=O)Nc2ccccn2)cc1,0,0.31044447,8978 -64508,Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12,0,0.5568838,2219 -64537,CCOc1cccc(OCCOCCOc2ccccc2C(C)=O)c1,0,0.21370876,14906 -64539,Cc1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc1C,0,0.25117293,12251 -64551,Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccccc1N1CCOCC1,0,0.37071162,6605 -64565,Cc1cc(Cl)ccc1NC(=S)N1CCOCC1,0,0.05227282,23711 -64566,Cc1cc(Cl)ccc1NC(=S)NCCCO,0,0.20905626,15235 -64579,CC(C)(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.34087718,7708 -64584,COc1ccc(C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1,0,0.48346567,3511 -64602,CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.20831317,15293 -64604,CN(C)c1ccc(C(CC(=O)c2ccccc2)C2CCCCC2=O)cc1,0,0.2168312,14668 -64608,COC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.18091972,17369 -64635,COc1ccccc1NC(=S)NC1CCCCC1,0,0.34300599,7621 -64644,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N(C)C,0,0.57033193,2032 -64653,CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,0,0.24343166,12780 -64666,C=C(C)C(=O)Nc1nnc(-c2cccs2)s1,0,0.16212149,18822 -64676,COc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.33640715,7867 -64693,Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-],0,0.3543792,7163 -64713,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.32842177,8206 -64741,CCOC(=O)Cc1csc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n1,0,0.16223097,18814 -64749,Cc1cccc(N2CCN(C(=O)c3ccoc3C)CC2)c1C,0,0.35448283,7162 -64756,CN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O,0,0.2450844,12669 -64759,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1[N+](=O)[O-],0,0.26462126,11474 -64774,Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1,0,0.5235192,2732 -64775,CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.17487687,17838 -64783,Cc1ccc(/C=C/C(=O)N2CCCC(C)C2)cc1,0,0.34390557,7577 -64784,CCCCC(=O)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC,0,0.25238574,12183 -64790,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1,0,0.20325124,15669 -64798,CCNS(=O)(=O)c1ccc(CCC(=O)NC2CCCC2)cc1,0,0.18162483,17325 -64831,Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1,0,0.59308255,1751 -64834,CC(OC(=O)C(C)N1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1,0,0.105424464,22439 -64842,Cc1cccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,0,0.3364836,7865 -64843,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3Cl)C2=O)cc1,0,0.38655823,6057 -64851,Cc1cccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2Cl)c1,0,0.38865215,5988 -64852,COc1ccc(NC(=O)CSCc2ccccc2C)cc1,0,0.12741734,21261 -64853,CN(C)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.16769965,18364 -64854,CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,0,0.70229906,722 -64880,Cc1ccccc1NC(=O)C(=O)NCCc1ccccc1,0,0.20078059,15858 -64882,CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-],0,0.28384918,10363 -64902,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)o2)c1,0,0.49375564,3294 -64909,O=C(Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.3361897,7878 -64925,O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1,0,0.1938055,16329 -64931,CCc1ccc(C(C)NC(=O)c2ncn[nH]2)cc1,0,0.2729528,10969 -64932,CC(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.20254456,15724 -64939,CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1,0,0.27313995,10955 -64969,C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1,0,0.11065778,22179 -64992,O=C(O)CCN1C(=O)c2ccc(NC(=O)CSc3ccccc3)cc2C1=O,0,0.15969889,19018 -65000,CC(=O)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1,0,0.47293472,3741 -65003,CCCc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.45123342,4282 -65044,CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O,1,0.8928371,84 -65059,COCCCNC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.23874725,13080 -65072,CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1,0,0.17071834,18152 -65098,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1,0,0.23445824,13402 -65109,CC(=O)Nc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.20384793,15604 -65114,CC(C)COP(=O)(OCC(C)C)C(O)c1cccnc1,0,0.19249766,16450 -65125,CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCCc2ccccc2)cc1,0,0.2518373,12220 -65151,CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2,0,0.45348564,4215 -65162,COc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.57160896,2021 -65171,Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C,0,0.18849947,16766 -65180,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1,0,0.43751144,4636 -65185,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C)n2)cc1,0,0.4523185,4255 -65191,O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1Cl,0,0.44188052,4526 -65198,CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.31836113,8641 -65208,COC(=O)c1ccc(OCC(=O)c2cccc(OC)c2)cc1,0,0.24738623,12528 -65214,CCOCCCNC(=O)Cc1ccc(Br)cc1,0,0.19316961,16376 -65226,CCOc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1,0,0.57186645,2019 -65244,CCCCOCCCNC(=O)c1cccc(OC)c1,0,0.18499453,17042 -65247,COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccc(F)cc1,0,0.24193652,12868 -65249,COc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)c(OC)c1,0,0.16671091,18446 -65272,CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.26956016,11172 -65274,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccccc2F)o1,0,0.5077751,3015 -65281,COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(OC)c1OC,0,0.6691482,961 -65295,CC(Cc1ccccc1)C(=O)N(C)Cc1cccnc1,0,0.1901932,16632 -65354,C[C@H]1CC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.12371346,21475 -65355,CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CO)NC(=O)OC(C)(C)C)nn1,0,0.21490502,14817 -65379,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.28234774,10438 -65381,CNC(=O)C1(CC(C)C)C=CCN1C(C)=O,0,0.22119813,14354 -65396,COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.2636415,11521 -65442,Cc1c2c(nc3ccccc13)OCC2,0,0.529693,2646 -65453,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1,0,0.17813915,17576 -65486,CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1,0,0.14213313,20288 -65506,O=P(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1,0,0.2541178,12081 -65525,NC(=O)NCc1ccccc1,0,0.2467824,12569 -65541,CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.3113095,8937 -65547,O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccc(F)cc2)n1,0,0.40069893,5632 -65553,COc1ncccc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1,0,0.50461024,3066 -65556,C[C@@H](C(=O)O)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.36596915,6767 -65558,CC(Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1,0,0.28825343,10118 -65563,Cc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cc1,0,0.59647083,1709 -65591,CC[C@H](C)C(C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1,0,0.19445753,16291 -65594,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1,1,0.9379096,35 -65595,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.2368953,13212 -65608,CCCCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.15750518,19199 -65621,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccs1,0,0.1638147,18678 -65674,CCOC(=O)c1cnc(SCC#N)nc1N,0,0.2714693,11066 -65694,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1,1,0.44735655,4350 -65705,CCOC(=O)C(=O)/C(C#N)=C/Nc1cc(C)cc(C)c1,0,0.2616236,11628 -65723,COc1nc(OC)nc(N2CCC(NC(=O)C(Cc3cccc(OC)c3OC)NC(C)=O)CC2)n1,0,0.116962075,21846 -65728,CCn1c(Cc2ccccc2)n[nH]c1=S,0,0.1629784,18751 -65741,Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3C)CC2)c1,0,0.2499136,12346 -65758,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(-n3cnnn3)cc2)n1,0,0.3988816,5687 -65777,CCCCCCOC(=O)c1ccc(N)cc1,0,0.26866037,11222 -65780,CC1=C(C(N)=O)C(c2cccs2)NC(=O)N1,0,0.21816124,14575 -65784,CCOC(=O)N1CCN(C(=O)Cn2ccc3c(OC)cccc3c2=O)CC1,0,0.1823551,17257 -65845,COc1cccc(-n2nc(-c3ccnn3-c3cccc(Cl)c3)c(=O)n(C)c2=O)c1,0,0.33054936,8115 -65850,CCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1,0,0.2117205,15031 -65871,Nn1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1,0,0.5615463,2155 -65903,CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.16385102,18675 -65904,c1ccc2c(Nc3nncs3)c3ccccc3nc2c1,0,0.64318955,1181 -65924,COc1ccc(/C=C(\C#N)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1,0,0.7941393,291 -65971,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C,0,0.45120206,4283 -65980,COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1,0,0.44443926,4444 -65985,CCOC(=O)c1ccc(-n2c(CN3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.3404151,7729 -65989,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.28395286,10356 -65997,Cc1c(C(=O)Oc2cc(N)n(S(C)(=O)=O)n2)cccc1[N+](=O)[O-],0,0.4340004,4739 -66027,CN(C)c1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-],0,0.61130834,1533 -66036,O=C(O)CNC(=O)CC1S/C(=N/N=C/c2ccccc2O)NC1=O,0,0.6055732,1591 -66046,O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1cccs1,0,0.33250222,8039 -66059,Cc1cc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.12333317,21497 -66077,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.63460726,1272 -66091,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,0,0.18590696,16989 -66092,O=C1NC(=Nc2ccc(F)cc2)CS1,0,0.2821786,10445 -66109,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1OC,0,0.3087829,9052 -66114,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)cc12,0,0.44563317,4406 -66116,O=C(CNC(=O)c1cccs1)N/N=C/c1ccco1,0,0.20207012,15764 -66130,CC(=O)c1sc(NC(=O)c2cc(=O)c3ccccc3o2)nc1C,0,0.47485542,3697 -66137,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.21882191,14529 -66143,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.31948084,8592 -66169,O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.124867894,21399 -66173,O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.22867586,13787 -66176,C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.28897485,10074 -66180,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.1615201,18872 -66199,CN1CCN(C(=O)C2=C[C@@H](c3csc4ccccc34)C[C@@H](OCCCCO)O2)CC1,0,0.14904128,19801 -66204,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)c2ccccc21,0,0.17233212,18028 -66221,Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1,0,0.59133875,1775 -66238,CCCCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.24573746,12626 -66294,Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(F)cc1,0,0.15752316,19194 -66315,COc1ccc(C(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc1OC,1,0.44343764,4474 -66353,Nc1nnn(CC(=O)N/N=C/c2ccccc2)n1,0,0.3074951,9112 -66363,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,0,0.33554366,7907 -66389,Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccccc2)cc1,0,0.45440248,4187 -66398,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C2CCN(C(C)=O)CC2)C1,0,0.19896059,15962 -66416,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)CCN1,0,0.39509052,5819 -66425,COc1ccc2cc(C3NC(=O)c4ccccc4N3)c(Cl)nc2c1,0,0.7568435,458 -66436,COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.23063336,13640 -66438,Cc1ccc(C(=O)CC(C(=O)O)n2cnc([N+](=O)[O-])n2)cc1,0,0.27617377,10777 -66442,Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1,0,0.34611005,7488 -66460,COCCNC(=O)C(=O)NNC(=O)CCc1ccccc1,0,0.21955532,14479 -66484,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)on1,0,0.1624278,18804 -66494,COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1,0,0.1926811,16435 -66540,CN(CCO)C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.23180707,13564 -66553,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)no1,0,0.26463574,11472 -66558,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1,0,0.20111592,15838 -66575,COc1ccccc1/C=C/CN1CCN(Cc2ccc(F)cc2)C(CCO)C1,0,0.30956134,9013 -66610,OCCC1CN(Cc2cccc3c2OCO3)CCN1Cc1ccccc1,0,0.13030943,21077 -66620,CC(C)=CCN1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.24538523,12648 -66663,Cc1cc(C)c2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.6345455,1273 -66675,CCC(=O)NC(=S)NNC(=O)c1ccc(O)cc1,0,0.43198395,4797 -66677,OCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,0,0.20852853,15280 -66680,Cc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)c1,0,0.2894006,10045 -66719,COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1,0,0.6787782,886 -66722,CN(C)NC1CC(=O)N(c2ccccc2)C1=O,0,0.20955636,15199 -66728,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC,0,0.098493986,22736 -66730,COc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC,0,0.52801067,2674 -66736,Cc1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.14693259,19957 -66757,COc1ccc(C2(C(=O)Nc3ccc(C)c(C)c3)CCOCC2)cc1,0,0.36002356,6977 -66765,CC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.4052052,5495 -66798,CCOC(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,0,0.31022575,8982 -66803,O=C(CCSc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.23901162,13064 -66811,CCOC(=O)CN1C(=O)SC(Nc2ccc(C)cc2)C1=O,0,0.20064473,15866 -66816,CCOc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1,0,0.24942654,12382 -66826,O=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1,0,0.22079928,14386 -66830,Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,0,0.22081484,14383 -66842,COCCCNC(=S)NNC(=O)c1cc(Cl)c(O)c(Cl)c1,0,0.31805524,8654 -66886,COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.16250604,18793 -66894,Cc1ccc(CNC(=O)CCc2ccccc2)cc1,0,0.26858374,11233 -66903,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.42239067,5028 -66915,COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1,0,0.64386636,1175 -66917,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.15687793,19246 -66920,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.36454576,6821 -66926,Cc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.10505104,22457 -66951,Cc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1,0,0.19816662,16018 -66963,Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1,0,0.686158,825 -66964,Cc1ccc(C(=O)c2cc(Br)ccc2N)cc1,0,0.5046082,3067 -66974,CCOc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)=O)cc1,0,0.32129827,8517 -66994,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1F)C(C#N)=C(N)O2,0,0.1928834,16410 -67008,CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.22080716,14384 -67019,NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0,0.70548624,697 -67036,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1[N+](=O)[O-],0,0.2426094,12831 -67039,CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.27597064,10794 -67045,COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-],0,0.38859117,5989 -67050,O=C(Nc1ccc(O)cc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1,0,0.41112155,5340 -67067,Cc1cnnn1-c1cccc([N+](=O)[O-])c1,0,0.3408288,7711 -67070,O=C1CCC([N+](=O)[O-])C(c2cc3c(cc2Cl)OCO3)N1,0,0.4401973,4567 -67089,COc1ccc2nc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)O)c(C)cc2c1,0,0.4314665,4812 -67135,Cc1cc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12,0,0.6390043,1230 -67166,COC(=O)c1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.14258806,20259 -67178,CCCCNC(=O)NNc1nc(Cl)cc(C)c1C#N,0,0.34866413,7377 -67184,CCCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.07298824,23488 -67185,CCC(CO)N=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.20165141,15798 -67195,CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.2400801,13007 -67204,Cc1ccnc(NC(=O)C(C)n2cc([N+](=O)[O-])cn2)c1,0,0.26827323,11254 -67207,Cc1cccc(C(=O)NC(=O)Nc2c(C)cc(C)nc2C)c1,0,0.42533377,4950 -67221,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)ccc21,0,0.38301393,6171 -67226,C=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2ccccc21,0,0.33226624,8049 -67228,CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1,0,0.32200226,8489 -67296,O=C(NCc1ccc(F)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.19687335,16103 -67302,COc1cccc(OC)c1C(=O)Nn1c(-c2cccc(C)c2)nc2ccccc2c1=O,0,0.4762145,3670 -67304,CCOC(=O)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.1364486,20671 -67323,Cc1ccnc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1,0,0.1961379,16163 -67325,NS(=O)(=O)c1ccc(O)c(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)c1,0,0.39871025,5697 -67337,O=C(COC(=O)c1ccc(O)cc1)Nc1nccs1,0,0.147744,19891 -67341,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1cccs1,0,0.30027038,9485 -67367,COCCCN(C(=S)NC(=O)c1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24443938,12716 -67377,COC1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.15620427,19302 -67380,COc1ccc(CC2(CO)CCN(C/C=C/c3ccccc3OC)CC2)cc1,0,0.57705975,1953 -67409,CC(C)N1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.14967865,19764 -67422,COc1ccc(OCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)cc1,0,0.16142847,18882 -67424,O=C(NCc1ccc(-n2cccc2)cc1)c1cccc(F)c1,0,0.27530453,10831 -67428,CC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1,0,0.3302256,8132 -67443,COc1ccc(C(=O)N2CCN(Cc3nc(CC4CC4)no3)CC2)cc1,0,0.08402024,23235 -67461,CC1(C)CC(=O)/C(=C(\O)CCCN2C(=O)c3ccccc3C2=O)C(=NCCO)C1,0,0.064308114,23612 -67463,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccnc1,0,0.14760533,19904 -67469,C/C(=N/NC(=O)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.4320723,4794 -67481,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(Cl)c1,0,0.42703626,4915 -67485,COc1cc(OC)c(NC(=O)c2ccc(F)cc2)cc1Cl,0,0.36841258,6681 -67501,Cc1cc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)nn1C,0,0.2514768,12237 -67513,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc([N+](=O)[O-])cc1,0,0.31895986,8616 -67518,O=C(NNC(=O)c1cccc(O)c1)Nc1ccc([N+](=O)[O-])cc1,0,0.25542188,11987 -67523,COc1ccc(N=C2NC(=O)/C(=C\C=C\c3ccco3)S2)cc1,0,0.8624932,133 -67549,Cc1nn(CCCC(=O)Nc2ccc(Br)cc2F)c(C)c1[N+](=O)[O-],0,0.2071862,15390 -67554,Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2ccc(Cl)cc12,1,0.55214614,2301 -67650,COc1cccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)c1,0,0.53989667,2477 -67651,C=CCNC(=O)CSCc1ccc(Br)cc1,0,0.13454796,20801 -67681,CCCC(=O)c1cc2c(cc1NC(=O)c1ccccc1F)OCCO2,0,0.40371192,5537 -67684,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(F)cc3)CC2)C1=S,0,0.19904919,15959 -67698,COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.2196677,14471 -67707,CC(C)NC(=S)N(CCc1ccncc1)C(C)C,0,0.19458427,16286 -67714,COc1cccc(-c2noc(C3CCCN(C(=O)CC(C)(C)C)C3)n2)c1,0,0.14435422,20132 -67740,Oc1nc(-c2ccc(Cl)cc2)n2ccncc12,0,0.5432738,2427 -67750,Nn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccnc1,0,0.16594836,18504 -67757,COc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(N)=O)cc1,0,0.54427624,2410 -67766,CCc1c(C)sc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1C(=O)OC,0,0.18802688,16809 -67799,Cc1ccc(/C=C2\CC(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1,0,0.7275658,582 -67837,COc1ccc(OC)c(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c1,0,0.56171954,2152 -67838,Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C,0,0.14531264,20068 -67865,CCCCN(C)CCNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.13047662,21065 -67869,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1c[nH]c2ccccc12,0,0.21543747,14777 -67870,CCn1cc(Cl)c(C(=O)Nc2ccccc2C(N)=O)n1,0,0.2789514,10629 -67892,COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2ccco2)cc1,0,0.2870257,10185 -67895,Cc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,0,0.24734043,12534 -67938,CSc1nncc(-c2ccccc2)n1,0,0.24011737,13000 -67953,O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1,0,0.21015918,15146 -67956,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CC1,0,0.1578094,19165 -67966,Cc1ccc2[nH]c3c(c2c1)CCNC3=O,0,0.5379932,2509 -67967,Cc1[nH]nc2c1C(c1cnn(C)c1)C(C#N)=C(N)O2,0,0.2839888,10352 -67975,O=C(Nc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.45975396,4052 -68016,Cc1cc(=O)n(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cn1,0,0.3540708,7175 -68022,Cn1ncc(N=Cc2ccc([N+](=O)[O-])cc2)c1C(=O)Nc1ccccc1,0,0.5730389,2008 -68034,O=C(/C=C/c1ccc[nH]1)c1ccc(F)cc1,0,0.64801157,1147 -68038,O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1,0,0.20080622,15856 -68042,COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OC,0,0.8372767,181 -68058,Cc1[nH]c2ccccc2c1/C=N/NC(=S)NC(C)C,0,0.6420788,1196 -68060,CC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)O,0,0.66312003,1002 -68092,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.24567966,12628 -68100,CCOc1ccc(C(=O)CSCCC(=O)O)cc1,0,0.14260809,20258 -68109,Nc1ccn(Cc2ccccc2F)n1,0,0.26471487,11469 -68198,COC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C,0,0.42766026,4900 -68201,CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C,0,0.44078302,4550 -68215,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1,0,0.15326709,19516 -68217,CC(C)CCN1CCN(Cc2cnc(N3CCCC3)s2)CC1CCO,0,0.12757356,21255 -68232,COC(=O)c1cn(C(=O)c2ccc(C)cc2)c2ccccc12,1,0.48125115,3553 -68234,COc1cccc2sc(NN)nc12,0,0.33471945,7940 -68238,O=C(CCc1nnc(C2CCCCC2)o1)NCc1ccc(F)c(F)c1,0,0.12905064,21155 -68247,N#Cc1ccc(CSCC(=O)NN=C2CCCC2)cc1,0,0.11867669,21754 -68258,Cc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1,0,0.33208925,8056 -68274,O=c1[nH]c(/C=C/c2ccc(OC(F)F)cc2)nc2c1cnn2-c1ccccc1,1,0.7741822,370 -68282,CC(C)=CCN1CCN(Cc2cnc(C)s2)CC1CCO,0,0.21411186,14877 -68306,CCOc1ccccc1NC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,0,0.40671235,5444 -68317,CCN1/C(=C2\OC(=S)N(C)C2=O)C=Cc2ccccc21,0,0.34660035,7463 -68325,C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1,0,0.24267745,12827 -68344,Cc1cc(OCC(=O)NCc2cccnc2)ccc1[N+](=O)[O-],0,0.24265735,12828 -68353,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.18478729,17068 -68360,Cc1c(N)cccc1-n1cccc1,0,0.32276627,8448 -68394,CCOC(=O)/C(C#N)=C/c1ccc(SC)cc1,0,0.38431036,6127 -68414,Cc1cnc(NC(=O)c2ccncc2)s1,0,0.28510743,10296 -68419,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3sccc32)cc1OC,0,0.15284212,19543 -68447,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.1535058,19496 -68475,COC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.23799436,13128 -68479,COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1,0,0.57539606,1977 -68494,CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1,0,0.18537486,17012 -68502,CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/N(C)C,0,0.40787485,5419 -68503,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.39138293,5912 -68526,OCC1(CC2CCCCO2)CCN(Cc2cccc(O)c2)CC1,0,0.15402062,19461 -68539,CCC(C)NC(=O)NCc1ccccc1F,0,0.095760845,22847 -68551,CCN(c1ccccc1)c1nc(=O)c2cccnc2s1,0,0.45747253,4103 -68561,Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,0,0.2438282,12758 -68583,COc1ccc(C(=O)Nc2cnc3sc(C)nn3c2=O)cc1,0,0.3659994,6765 -68595,COc1ccc(CCNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19546206,16217 -68641,O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1,0,0.40962863,5371 -68643,OCCN(CCO)c1ccc2ccccc2c1,0,0.41197237,5315 -68647,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3Br)c2)CC1,0,0.27948728,10599 -68649,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.34231895,7645 -68655,COCCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1ccccn1,0,0.44605488,4393 -68659,CCc1nc(SCc2ccc(C(=O)OC)o2)n[nH]1,0,0.27023435,11140 -68674,COc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.34023008,7739 -68676,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(C)cc1C,0,0.243628,12767 -68741,C=CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.4659114,3906 -68768,CN(C)C(=O)C1C2NC(=S)N(c3ccccc3)C1(C)Oc1ccccc12,0,0.31925797,8603 -68782,S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1ccccn1,0,0.33529815,7915 -68795,CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.45771328,4096 -68796,CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.24474935,12699 -68804,CCCCCC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.1634856,18722 -68811,COc1cc(C(=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC,0,0.46592394,3905 -68812,CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl,0,0.4473428,4352 -68842,COC(=O)c1nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.6034375,1616 -68849,CCCN1C(=O)c2cc(C(=O)Nc3ccccc3OC)ccc2C1Nc1ccccc1OC,0,0.598296,1685 -68870,Cc1c(Cl)cnn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.33071828,8108 -68883,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.28121054,10504 -68893,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3cc(-c4ccc(OC)cc4OC)nn3c2C)CC1,0,0.1541495,19454 -68901,COc1ccc(NC(=O)O/N=C/c2ccncc2)cc1,0,0.46978354,3821 -68920,CCOc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1,0,0.47304046,3737 -68923,CC(C)c1onc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-],0,0.36427674,6829 -68934,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)c(C)n1,0,0.40768263,5423 -68938,C/C(=N\NC(=O)c1cccs1)c1cccnc1,0,0.45782137,4094 -68959,CC(C)c1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1,0,0.3972774,5753 -68981,CCOc1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1OC,1,0.6339452,1283 -68983,COc1cc(OC)cc(C2=NC3(CCC(C)CC3)NC2=S)c1,0,0.30270356,9355 -69005,O=C(Nc1cccn(Cc2cccc(F)c2)c1=O)NC1CCCCC1,0,0.14200518,20299 -69022,CC(=O)Nc1ccc(C(=O)N/N=C/c2ccncc2)cc1,0,0.39981622,5666 -69049,COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1O,0,0.62101966,1426 -69064,CCC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.23843946,13094 -69065,COCCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.1213047,21605 -69069,CCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.21538585,14781 -69084,NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.6042095,1607 -69095,CC(=O)c1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.16488673,18579 -69116,COC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)OC,0,0.09380909,22918 -69141,COCCN1C(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C1Nc1ccc(OC)c(OC)c1,0,0.5455685,2395 -69155,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.4290464,4864 -69162,Cc1c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2c1ccc1ccccc12,0,0.43159756,4809 -69177,COc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1,0,0.17339054,17962 -69184,Nc1ccn(Cc2ccccc2)n1,0,0.275188,10840 -69215,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO,0,0.49962845,3167 -69218,CCn1cc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.28857327,10098 -69243,CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1,0,0.15670101,19262 -69268,Cc1cc(NC(=O)CCCn2cc([N+](=O)[O-])cn2)n(Cc2ccc(F)cc2)n1,0,0.2513203,12245 -69296,NCC(=O)Nc1ccc(Br)cc1,0,0.25827068,11825 -69304,COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.33143744,8084 -69330,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.093172625,22934 -69333,CC(=O)Nc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1,0,0.41682082,5177 -69337,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2cccc(C(F)(F)F)c2)no1,0,0.14457043,20117 -69356,Cc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1,1,0.57725114,1948 -69361,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc([N+](=O)[O-])o1,1,0.7620184,418 -69400,CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1,0,0.23962665,13028 -69414,COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1,0,0.25271448,12161 -69441,COC(=O)c1cccc(C(=O)N2CCC(CO)(Cc3ccccc3Cl)CC2)c1,0,0.19099571,16562 -69458,O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1,0,0.34627342,7477 -69478,Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(N)=O)cc1,0,0.29246303,9874 -69484,COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(C)C)cc1,0,0.8098034,245 -69501,COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.37016663,6628 -69504,Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCCC2)n(C)c1=O,0,0.12572652,21351 -69533,CC(=O)NCCOc1nc(N(C)C)nc(N2CCCCC2)n1,0,0.2292985,13735 -69549,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nnc2n1,0,0.17610241,17740 -69568,CNS(=O)(=O)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.28178817,10461 -69578,Cc1cccc(-n2c(C)cc(C)c(C#N)c2=O)c1,0,0.4385859,4601 -69584,COc1ccccc1CCNC(=O)c1csc2c1CCCC2,0,0.25556028,11978 -69617,O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)c1ccccn1,0,0.27065042,11119 -69631,OCC1(Cc2ccccc2)CCCN(Cc2ccc3c(c2)OCCO3)C1,0,0.30929536,9029 -69649,CCC(C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21,0,0.9080115,64 -69664,CCn1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)c(C)n1,0,0.16650957,18461 -69668,COc1ccccc1N/C=C(\C#N)c1nc2ccccc2[nH]1,0,0.75458485,466 -69669,Cc1cccc2[nH]c(CN(C)Cc3nc(CC4CC4)no3)nc12,0,0.23466554,13390 -69683,COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1ccco1,0,0.20872013,15263 -69703,Cc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.12450853,21426 -69720,O=c1cc(-c2ccccc2)nc(SCCOc2ccccc2Cl)[nH]1,0,0.45449722,4183 -69754,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1,0,0.6192853,1441 -69777,Cc1cc2cccc(C)c2nc1SCC(=O)NCC1CCCO1,0,0.2603585,11700 -69781,CCOC(=O)N1CCN(C(=O)c2ccc(OCC)cc2)CC1,0,0.2022048,15754 -69796,Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,0,0.2160691,14729 -69807,O=C(CSc1nc2ccc(Cl)cc2[nH]1)c1c[nH]c2ccccc12,0,0.35485154,7155 -69811,CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O,0,0.2322957,13532 -69818,O=C(O)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.09770863,22779 -69840,COC(=O)/C(C#N)=C\c1cc2cc(C)ccc2[nH]c1=O,0,0.5215796,2762 -69841,CCC(C)/C(C)=N/NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.1265624,21307 -69846,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1,0,0.1178156,21800 -69847,CN(Cc1nc2ccc(F)cc2[nH]1)Cc1nc(CC2CC2)no1,0,0.21202101,15006 -69884,O=C(CF)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,0,0.3932115,5871 -69894,COCCCC1CCN(Cc2cn[nH]c2-c2cc(OC)c(OC)c(OC)c2)CC1,0,0.393049,5875 -69904,O=C(CSc1nncc(=O)[nH]1)NCc1ccccc1,0,0.12282406,21515 -69910,Cc1ccc(SCCNC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.2522091,12195 -69922,CCc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1,0,0.5513929,2311 -69925,Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C,0,0.41445455,5241 -69926,COc1cc(NC(C)=O)ccc1-c1cc2ccccc2oc1=O,0,0.58738667,1821 -69927,O=C(c1ccccc1)C(C(=O)N1CCCCC1)n1ccccc1=O,0,0.26436302,11485 -69941,CC(C)c1csc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)n1,0,0.19184056,16499 -69952,COc1ccc2c(c1)CC/C(=C/c1cc(OC)c(OC)c(OC)c1)C2=O,0,0.8648451,130 -69970,CNC(=O)C(=O)N/N=C/c1ccccn1,0,0.48201963,3540 -69971,COc1cccc(NC(=S)NC2CC3CCCC(C2)N3C2CCCC2)c1,0,0.29130414,9938 -69981,Cc1cccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1C,0,0.49003676,3369 -69982,CNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.25757822,11865 -69983,COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1,0,0.58341914,1868 -69987,CC(=O)Nc1ccc(OS(=O)(=O)c2ccccc2C)cc1,0,0.30102158,9430 -70022,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccccc3F)cc12,0,0.62501,1383 -70026,COCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1,0,0.5658415,2093 -70029,COc1ccc(CCN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)cc1OC,0,0.3964433,5772 -70031,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.1077956,22325 -70037,CC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.105524726,22433 -70038,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1,0,0.4130141,5284 -70107,Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,0,0.50691843,3031 -70115,O=C(CCC1CCCN(Cc2ccc(O)c(Cl)c2)C1)NCc1ccccc1F,0,0.38428354,6128 -70131,COc1ccc(CCNC(=O)c2nc(-c3cccs3)no2)cc1OC,0,0.36833125,6686 -70172,COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1OC,0,0.6583474,1050 -70191,COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.20941328,15211 -70196,CCc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.3077277,9106 -70243,O=C(O)c1ccccc1NC(=O)N1CCOCC1,0,0.061801862,23640 -70257,Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)cccc1C(=O)O,0,0.20865004,15270 -70282,CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.11839983,21769 -70291,CC1CCCN(C(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)C1,0,0.110825665,22171 -70309,O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1,0,0.12616685,21329 -70329,Cc1cc(NC(=O)CSc2ncccc2C(=O)O)no1,0,0.057556085,23677 -70339,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCc1ccc(OC)c(OC)c1,0,0.23508947,13352 -70348,CC(C)(CO)NC(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.20371003,15620 -70371,Cc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.14437944,20129 -70390,COCCSc1ccccc1C(=O)Nc1ccccc1C#N,0,0.15157437,19631 -70393,Fc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.24848403,12448 -70420,COCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.24196851,12866 -70425,COc1cccc(CN2CCN(C3CCN(c4ccccc4C)CC3)CC2CCO)c1,0,0.13738903,20606 -70478,Cc1cccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.34679508,7458 -70484,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(C)C)c1,0,0.26589853,11384 -70489,Cc1ccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.17905599,17512 -70492,C/C(=C\c1ccccc1)C(=O)NCc1ccco1,0,0.33591726,7891 -70502,NC(=O)CN1C(=O)C(O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21,0,0.21865407,14544 -70542,CC(C)NC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.12100253,21624 -70548,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)cc(OC)c1,0,0.12837543,21194 -70559,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,0,0.11743443,21824 -70561,COc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1,0,0.37190285,6564 -70566,O=C(CCc1nnc(CCCCc2ccccc2)o1)N(CCO)Cc1ccccc1,0,0.17743106,17632 -70621,COCc1cc(C)nc(Oc2ccccc2)c1C#N,0,0.49657726,3236 -70635,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cc(Cl)ccc2F)C1,0,0.25710675,11894 -70669,NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.33095193,8100 -70684,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ncc[nH]2)C1,0,0.3629874,6865 -70686,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Cl)n2)n1,0,0.6509465,1122 -70697,COc1ccc(C(=O)C2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c(C)c1,0,0.17979494,17456 -70744,CCc1cc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n(C)n1,0,0.17390387,17914 -70825,CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1,0,0.27711815,10723 -70829,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc1,0,0.19757432,16059 -70831,NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.1254914,21365 -70835,O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.2629538,11561 -70845,FC(F)(F)c1cc(-c2ccccc2)nc(-n2cc(Cl)cn2)n1,0,0.5335186,2588 -70891,Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1,0,0.73158276,565 -70895,CCOc1ccc(NC(=O)COc2nsnc2N2CCOCC2)cc1,0,0.18225262,17266 -70911,CCCc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)no1,0,0.42368007,4991 -70930,CCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.23198655,13552 -70954,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc(Br)cc1,0,0.5520967,2302 -70973,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1,0,0.18507344,17034 -70979,Cc1cccc(N2C(=O)CC(c3ccc(F)cc3)C3=C2COC3=O)c1,0,0.36127746,6931 -71025,COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.26899087,11199 -71034,Cc1cc(C)c(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1,0,0.4190159,5124 -71035,CCc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.2682372,11257 -71042,CCn1cc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)OC)c(C)n1,0,0.3285182,8198 -71055,COC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(C)s1,0,0.29091328,9955 -71105,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)c1,0,0.12741669,21262 -71107,COc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1,0,0.3461778,7487 -71113,COCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1,0,0.20119622,15830 -71135,O=C(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCOCC1,0,0.12585981,21345 -71150,CC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1,0,0.29080787,9968 -71156,O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1Cl,0,0.57484764,1983 -71180,Cc1ccn2c(CN(C)CCn3nc(C)cc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.36495566,6802 -71208,CSc1ccccc1NC(=O)c1ccccc1C,0,0.22318423,14202 -71221,CCOC(=O)c1ccc(COc2ccc(C(C)C)cc2)o1,0,0.2618078,11620 -71229,CC(C)COc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.39022928,5942 -71270,CSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1,0,0.20557053,15492 -71271,O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1,0,0.33851498,7793 -71272,C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccco1,0,0.25132704,12244 -71278,O=C(O)c1ccccc1NC(=S)NC(=O)c1cccc2ccccc12,0,0.2708986,11102 -71290,O=C(Cc1cccs1)Nc1cccc([N+](=O)[O-])c1,0,0.25335914,12122 -71298,O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1,0,0.4037336,5534 -71302,O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccncc1,0,0.27231786,11005 -71306,Cc1cc(Br)cc(C)c1NC(=O)c1ccc(C#N)cc1F,0,0.51009595,2977 -71343,COCC(=O)Nc1ccc(Br)cc1C,0,0.15947971,19030 -71346,CCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1,0,0.35618624,7115 -71354,CCOc1ccc(NC(=O)c2ccc(CC)s2)c([N+](=O)[O-])c1,0,0.40191665,5590 -71355,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,0,0.47021884,3811 -71378,COc1cc(NC(=S)N2CCN(C)CC2)c(OC)cc1Cl,0,0.13625757,20683 -71405,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccon2)CC1,0,0.17918947,17504 -71421,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2cnn(CC)c2C)CC1,0,0.04994325,23722 -71426,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20148572,15811 -71486,CSCCNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.5588975,2185 -71555,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)cc1,0,0.12990032,21103 -71581,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1OC,0,0.3253723,8338 -71608,CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(C)c1,0,0.24707897,12552 -71616,Cc1nonc1CC(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.1535599,19491 -71647,O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1,0,0.5724637,2013 -71653,CCOc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.34464487,7547 -71693,Cc1ccccc1CC(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.16405734,18653 -71706,Cc1cccc(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1C,0,0.7115904,670 -71773,CC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12,0,0.13955669,20473 -71780,CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.20041454,15879 -71781,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.17533255,17801 -71800,Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,0,0.3436918,7587 -71837,CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1,0,0.5048643,3065 -71850,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17583053,17758 -71852,CCCOC(=O)C(C)Sc1n[nH]c(=O)[nH]c1=O,0,0.16085328,18935 -71868,Cc1cccc(C(CC(=O)NCc2ccco2)c2ccccc2)c1O,0,0.2922474,9890 -71876,COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1,0,0.42644724,4929 -71911,CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O,1,0.85027367,156 -71933,CCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1,0,0.21534382,14785 -71937,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1)C(=O)O,0,0.22885378,13778 -71939,O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.10567962,22427 -71947,CN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O,0,0.27586302,10802 -71951,CCNC(=O)c1sc2cc(C)ccc2c1Cl,0,0.3019743,9387 -71963,O=C1COc2ccc(C(=O)NC3CC3)cc2N1,0,0.1580215,19149 -71965,O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1,0,0.16072707,18944 -71983,COc1cc(OC)c(C(=O)NCC2CCCO2)cc1OC,0,0.21417768,14869 -71989,O=C(N/N=C\c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,0,0.6965559,757 -71990,CC(=O)Nc1ccc(-c2csc(NNC(=O)c3ccc(C)cc3)n2)cc1,0,0.4798749,3583 -72006,C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.47819698,3626 -72025,CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1,0,0.84688836,163 -72066,NC(=O)c1cccc(N=Cc2cc(Cl)cc(Cl)c2O)c1,0,0.653468,1092 -72076,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O,0,0.75191665,481 -72099,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Br)cn3)c2=O)cc1,0,0.67127424,946 -72105,Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1O,0,0.31362385,8836 -72119,Cc1cc(C)n(S(=O)(=O)c2ccccc2)n1,0,0.34590366,7499 -72135,C=CCOc1c(Cl)cc(CNc2nccs2)cc1OC,0,0.33546358,7910 -72139,C/C(CS(=O)(=O)c1ccccc1)=N\O,0,0.37355372,6499 -72148,CC(=O)Nc1ccc2nc(NC(=O)COc3ccc(C)cc3)sc2c1,0,0.35849953,7034 -72159,COCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12,0,0.56745064,2065 -72177,CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O,0,0.3272008,8255 -72205,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,1,0.20959762,15195 -72217,O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.26523736,11437 -72225,O=C(O)CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.12912667,21150 -72247,NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.43765053,4628 -72293,O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.5140263,2908 -72310,O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18472913,17074 -72332,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccccc1Cl,0,0.1508693,19683 -72340,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1,0,0.20648678,15429 -72342,COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.30395502,9281 -72347,COc1ccc(C(=O)NCC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)cc1,0,0.35753417,7068 -72362,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc2c(c1)OCO2,0,0.13785024,20575 -72380,CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1C,0,0.33628964,7875 -72386,Cc1ccc(CNC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.24468073,12702 -72387,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.2679629,11269 -72391,CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1,0,0.16642737,18467 -72395,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,0,0.18673888,16929 -72398,CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-],0,0.19459192,16284 -72417,Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1,0,0.09330443,22932 -72423,CC(C)Oc1cccc(C(=O)N2CCCC2)c1,0,0.1764983,17707 -72425,COc1ccc(-c2[nH]ncc2C=O)cc1OC,0,0.5049215,3064 -72427,CCCCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21,0,0.275024,10850 -72430,CCN(CC)C(=O)c1ccccc1NS(C)(=O)=O,0,0.21604897,14731 -72437,CN(c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.32593122,8309 -72447,CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl,0,0.34048396,7727 -72448,CCOc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,0,0.37249088,6544 -72450,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.23059244,13647 -72470,COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)O)cc1,0,0.25847757,11816 -72491,CCCCSCCCNC(=O)Nc1ccc(C)c(C)c1,0,0.2081967,15308 -72508,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1,0,0.7580843,446 -72509,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c(OC)c1,0,0.5940035,1736 -72510,COC(=O)c1ccc(CSCC(=O)Nc2ccccc2)cc1,0,0.094919875,22887 -72519,CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.5509868,2317 -72523,COC(=O)CC1=NN(c2nc(C)cc(C)n2)C(=O)C1,0,0.2831711,10398 -72525,O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17908192,17510 -72528,O=c1n(-c2ccccc2)c(=O)n2n1CC(O)C2,0,0.3786294,6330 -72539,COc1ccc(NC(=O)c2ccccc2SC)c(OC)c1,0,0.19750421,16063 -72540,CC(C)(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12,0,0.3797287,6287 -72542,O=C(Nc1cccc([N+](=O)[O-])c1)C1C2/C=C\CCCCC21,0,0.22050302,14411 -72566,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OC)cc1OC,0,0.1702912,18183 -72568,CCc1ccccc1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.18924241,16713 -72606,Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1,0,0.31011686,8987 -72629,CCOc1ccc(OCc2ccc(C(=O)N(CC)CC)cc2)cc1,0,0.15825556,19122 -72650,O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(Cl)cc2)cc1,0,0.2639982,11505 -72658,COC(=O)c1cn(C(=O)c2cc(C)cc(C)c2)c2ccccc12,0,0.48233205,3534 -72659,CCOc1ccc(C(=O)C(C)=O)c(OCC)c1,0,0.1517161,19620 -72662,CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O,0,0.2891825,10062 -72663,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.30255464,9359 -72670,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C,0,0.18925111,16711 -72681,Cc1nn(CCCC(=O)O)c(C)c1[N+](=O)[O-],0,0.15640244,19288 -72683,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.20234118,15746 -72684,CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.17492618,17833 -72688,CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,0,0.19807318,16028 -72723,CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.23104298,13609 -72737,Cc1ccccc1S(=O)(=O)/N=C(/c1ccccc1)N1CCOCC1,0,0.096779644,22809 -72748,COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1,0,0.41164955,5328 -72756,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1,0,0.43357524,4747 -72773,O=C(NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12905934,21154 -72779,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2C)cc1,0,0.52577937,2702 -72780,CCCCOc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.27818853,10671 -72781,CCCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.2871009,10181 -72783,CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1,0,0.29906222,9551 -72787,Cc1ccc(OCCNC(=O)C2CCCCC2)cc1,0,0.20799182,15325 -72789,N#CCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(F)cc2)n1,0,0.6958123,763 -72805,CCOCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.19263607,16439 -72832,CCCc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)c(OC)c1,0,0.4366521,4661 -72843,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nccs1,0,0.19157311,16520 -72883,CC(=O)Nc1c(C)ccc(CNC(=O)COc2ccc(F)cc2)c1C,0,0.2979065,9601 -72909,COC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.24024847,12989 -72916,COc1ccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1,0,0.50253105,3109 -72919,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1,0,0.38076177,6253 -72922,N#CC1=C(N)Oc2n[nH]c(-c3cccnc3)c2C1c1cc(F)ccc1F,0,0.58532625,1845 -72975,Cc1ccc(NCC(=O)N/N=C\c2cccc(O)c2)cc1,0,0.6007403,1653 -72983,COc1ccccc1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1,1,0.17778055,17602 -73007,Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O,0,0.48234951,3532 -73049,COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.52109826,2772 -73073,Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O,0,0.37955576,6296 -73098,Cc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1,0,0.21621309,14714 -73109,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-],0,0.41205883,5309 -73119,Cc1ncc([N+](=O)[O-])n1Cc1ccc(Br)cc1,0,0.38560122,6093 -73127,O=C1CCCC/C1=C/NCc1ccc(F)cc1,0,0.3185382,8633 -73154,C/C(=C\c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2293615,13730 -73160,COC(=O)c1cccc(NC(=S)N2CCOCC2)c1,0,0.08222879,23282 -73162,COc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1OC,0,0.5119825,2943 -73165,CC1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.32353446,8418 -73166,COc1ccc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(OC)cc2)cc1,0,0.16730268,18399 -73173,Cc1cccc(C)c1NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.5296808,2647 -73176,O=C(CC1NCCNC1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.16284513,18765 -73191,O=C(O)CC(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1,0,0.07443722,23457 -73200,C=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O,0,0.27810186,10674 -73220,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1C,0,0.10441312,22494 -73270,COc1cccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.44206333,4519 -73280,CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC(OC)OC)ccc2c1=O,0,0.12429161,21441 -73321,Cc1ccc(NC(=O)CCSCCc2ccccn2)cc1,0,0.13156578,20986 -73323,COc1ccc(NC(=O)CCSCCc2ccccn2)cc1OC,0,0.111707054,22125 -73358,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)cc2)C1=S,0,0.22205615,14289 -73370,CCc1ccccc1NC(=O)Nc1cc(F)ccc1F,1,0.29213887,9894 -73376,CCC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1,0,0.19840558,16006 -73380,Cc1cc(C)cc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.15421945,19448 -73400,COc1ccc(NC(=O)Nc2ccccc2SC)c(OC)c1,0,0.27956873,10593 -73406,O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,0,0.16678126,18437 -73408,CC(C)(O)C#Cc1ccc(C(=O)NC2CCCCC2)s1,0,0.37183514,6569 -73414,Cc1ccc(C)c(NC(=O)CCN2CCc3ccccc3C2)c1,0,0.298646,9573 -73422,CN(Cc1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1[N+](=O)[O-],0,0.24791102,12492 -73425,Cc1ccc(CC(=O)Nc2cccnc2)cc1,0,0.19945478,15937 -73445,Cc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1,0,0.19558229,16206 -73448,Cc1c(C=O)c2ccccc2n1CC(=O)NC(C)c1ccccc1,0,0.6807619,869 -73503,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16631596,18480 -73512,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.42045504,5080 -73521,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(OC)OC)CC2)cc1,0,0.0828461,23267 -73539,Cc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1,0,0.56812435,2059 -73554,COc1cccc(NC(=S)N2CCCC2c2ccc(OC)c(OC)c2)c1,0,0.33312452,8011 -73555,COc1ccc(C2CCCN2C(=S)Nc2c(C)cccc2C)cc1OC,0,0.40143058,5605 -73557,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)cc2Cl)cc1OC,0,0.31590396,8739 -73579,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(N)=O)cc1,0,0.17753927,17623 -73584,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccc1O,0,0.38399306,6131 -73587,CN(C)c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.29721096,9642 -73591,COc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.38717553,6034 -73623,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(C)cc2)cc1,0,0.24265672,12829 -73626,CC(=O)c1ccccc1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.081542395,23299 -73630,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3cccc(OC)c3)nn2)CC1,0,0.10903441,22270 -73641,Cc1c(C(=O)N2CCCC(C)C2)sc2ncnc(N3CCCCC3C)c12,0,0.1933703,16363 -73688,Cc1ccccc1N1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.65985084,1036 -73690,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C)c2)cc1,0,0.28721642,10174 -73705,O=C1CCCC(O)=C1C=NCc1ccccc1,0,0.21542595,14778 -73708,CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.29486987,9754 -73730,Cc1c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cnn1C,0,0.3196059,8587 -73736,Cc1ccccc1C(=O)Nc1nnc(-c2cccnc2)o1,0,0.27006897,11149 -73739,O=C(c1c(F)cccc1F)N1CCN=C1SCc1ccccc1,0,0.22822636,13816 -73752,O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1,0,0.26086155,11670 -73758,CCOC(=O)c1cnc2ncnn2c1N,0,0.24683271,12565 -73763,COc1cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c1,1,0.681782,859 -73772,CC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C,0,0.41495043,5216 -73789,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(O)c(OC)c1,1,0.60632694,1582 -73807,COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1,0,0.2728336,10979 -73818,CCn1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C,0,0.53759956,2515 -73820,COc1cccc(C(=O)Nc2c(F)cccc2F)c1,0,0.42409235,4982 -73823,CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.41985205,5098 -73839,COc1ccc(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)c([N+](=O)[O-])c1,0,0.45630863,4131 -73847,Cc1nnnn1CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.19398506,16317 -73877,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)=C(O)C1,0,0.111413695,22139 -73886,COc1ccccc1C(=O)Nc1sc(C(=O)N2CCCC2)c(C)c1C#N,0,0.19346003,16351 -73892,O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl,0,0.34476668,7545 -73904,CCOc1cc(CNn2c(C)nnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.13683991,20646 -73906,O=C(CSCCO)Nc1ccc([N+](=O)[O-])cc1,0,0.09008896,23049 -73921,COC(=O)c1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.17725338,17650 -73937,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.19207978,16481 -73945,S=C(NCCc1ccccc1)N1CCCCC1,0,0.19635032,16145 -73949,Cc1cc(NC(=O)CSCc2ccccc2)no1,0,0.08022701,23321 -73950,Cc1ccc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c1,0,0.26594955,11381 -73954,Cc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1,0,0.34350187,7598 -73960,CCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.1542961,19441 -73980,Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1cccc(C(F)(F)F)c1,0,0.3914731,5911 -73987,Cc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)c1,0,0.47051352,3803 -73992,N#CCSc1nc2ccccc2c(=O)n1C1CCCCC1,0,0.21415196,14874 -73996,CCc1ccccc1NC(=S)N1N=CCC1c1ccccc1,0,0.22912091,13748 -73997,COc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,0,0.43231076,4784 -73999,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1,0,0.32509452,8350 -74008,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.2716866,11049 -74019,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1,0,0.46879405,3845 -74023,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OC)c2)c1,0,0.36243653,6881 -74034,COc1ccc(C(=S)N2CCCCC2)cc1Br,0,0.27155095,11059 -74080,C=CC(=O)N=c1sc2ccccc2n1-c1ccccc1,1,0.5168812,2846 -74121,Cc1ccc(NNC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.26450074,11479 -74141,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1,0,0.1020716,22600 -74148,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1,0,0.43079442,4828 -74150,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1,0,0.25125083,12247 -74157,O=C(O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.4306935,4829 -74180,Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17211784,18044 -74185,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cccs2)c1,0,0.24986084,12351 -74196,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccccc1,1,0.57155025,2022 -74199,CN1C(=O)/C(=C/c2ccco2)SC1=Nc1cccc(C(=O)O)c1,0,0.4984918,3182 -74224,NC(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.63647574,1248 -74227,O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1,0,0.62676084,1357 -74252,CCOC(=O)c1c(C)oc2ccc(OS(C)(=O)=O)cc12,0,0.3338561,7984 -74268,Cc1cc(=O)[nH]c(NCCO)n1,0,0.29271963,9859 -74270,C=CCOc1c(CNc2ccc3[nH]c(=O)[nH]c3c2)cccc1OC,0,0.48017722,3576 -74272,C=CCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.41192168,5316 -74309,Cc1c(C)n(CCC(=O)O)c2ccccc12,0,0.18766889,16847 -74315,CCOC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C,0,0.13879102,20517 -74324,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11016306,22206 -74350,COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12,1,0.8776947,108 -74352,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1,0,0.4174719,5154 -74361,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,0,0.44687733,4367 -74397,CC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.26555735,11416 -74400,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(O)cc3)nc2n1,0,0.48628575,3458 -74406,CC(C)C(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.32150567,8508 -74417,CCCCN(CCCC)C(=O)C1CC=CCC1C(=O)O,0,0.1619282,18838 -74437,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1OC,0,0.319081,8609 -74449,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC,0,0.5256043,2705 -74456,O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21,0,0.15214643,19588 -74479,CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)[nH]c1=O,0,0.31937438,8599 -74483,CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O,0,0.16854239,18295 -74500,NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)O)cc1,0,0.15853365,19102 -74511,CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.4607977,4035 -74532,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2)no1,0,0.20253868,15725 -74555,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1-n1cnnn1,0,0.14330637,20210 -74556,CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(C)=O,0,0.34495974,7538 -74569,Cc1ccc2c(c1)NC(c1cccs1)C1=C(CC(C)(C)CC1=O)N2,0,0.44568318,4404 -74570,CCOn1c(=O)c[n+]([O-])c2ccccc21,0,0.25981128,11728 -74595,CSC1=C(C#N)C(c2ccncc2)C(C(=O)Nc2ccccc2)=C(C)N1,0,0.6288325,1334 -74632,O=C(O)c1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1,0,0.07703232,23402 -74636,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)c(C)c2)n1,0,0.22566196,14008 -74641,COc1cc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC,0,0.58010924,1912 -74650,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccccc3F)C2)cc1,0,0.3380469,7812 -74653,Cc1c(Cl)c(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.08080241,23311 -74659,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.09183446,22985 -74669,CCC1CC(/C(C)=N/NC(N)=O)OC1=O,0,0.17997208,17440 -74681,COc1ccccc1N1CCN(/N=C\c2sccc2C)CC1,0,0.3253551,8339 -74685,CCOC(=O)CCC(NC(=O)CC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.17353971,17948 -74688,CC(C)(C)c1nnc(NC(=O)c2cccs2)s1,0,0.2364018,13251 -74724,O=C(CC(c1ccc(F)cc1)c1ccco1)Nc1nccs1,0,0.1320708,20951 -74731,Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.32795447,8229 -74735,N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O,0,0.15287842,19541 -74740,COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.69313776,780 -74742,Cc1ccc(CSc2nnc(-c3ccncc3)o2)c(C)c1,0,0.2039539,15599 -74753,COc1ccc(CNCCNC(=O)c2cccs2)c(OC)c1OC,0,0.3187902,8623 -74768,O=C(CSc1cccc2cccnc12)N/N=C/c1cccc(O)c1,0,0.85620487,145 -74798,Cc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccc(F)cc3)c2c1,0,0.28286234,10414 -74811,COc1ccc(S(=O)(=O)Nc2cccnc2)c(Cl)c1Cl,0,0.38693997,6043 -74812,Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1C,0,0.16311511,18741 -74817,N#CC(C#N)=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21,0,0.7841658,328 -74849,COc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1,0,0.8360555,183 -74853,CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CCO,0,0.42320326,5003 -74860,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c(C)c1,0,0.20775923,15347 -74888,CSCCCNC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.1663244,18477 -74921,CCOc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.25941887,11749 -74923,O=C(NCc1ccco1)c1cccc(C(F)(F)F)c1,0,0.2171973,14640 -74927,COC(=O)N1CCCc2cc(C)ccc21,0,0.30179885,9397 -74936,O=C1C2CCCN2C(c2ccco2)N1c1ccc(F)cc1,0,0.20338711,15656 -74960,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(O)cc2)C1=O,0,0.30702052,9136 -74969,CCCn1c(C(=O)c2ccccc2OC)nc2ccccc21,0,0.34164238,7679 -74974,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F,0,0.15256183,19556 -74983,CN(C)CCCC1(O)c2ccccc2CCc2ccccc21,0,0.3966225,5769 -74987,O=C(CCC1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCN(c2ccccn2)CC1,0,0.09138773,23001 -74998,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.189521,16679 -75007,CN(C)S(=O)(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.121845424,21573 -75010,O=C(Nc1ccccc1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.22427309,14122 -75017,CCS(=O)(=O)N1CCCC(C(=O)c2ccc(OC)cc2C)C1,0,0.1852409,17023 -75025,COC(=O)c1ccc(NC(=O)CNc2ccccc2)cc1,0,0.19278285,16420 -75026,CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)c(Br)c1,0,0.41493055,5217 -75030,CCCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C,0,0.27917764,10618 -75034,COc1cc(SC)ccc1C(=O)Nc1ccncc1,0,0.322197,8477 -75036,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccccn1,0,0.58542734,1843 -75046,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.35960162,6990 -75088,O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.62401485,1394 -75110,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.2943211,9781 -75119,CCc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,0,0.3988987,5686 -75121,CCCCSCCCNC(=S)Nc1ccccc1C,0,0.2373248,13185 -75123,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0,0.2532904,12127 -75143,Cc1cccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)c1,0,0.15804406,19147 -75164,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.65989596,1035 -75183,COCCNC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.47262448,3746 -75187,Cc1c(-n2c(-c3ccccc3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.39774758,5731 -75222,COC(=O)CSc1nc2ccc(N)cc2s1,0,0.28474647,10316 -75233,COC(=O)c1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,0,0.14768212,19897 -75260,Cc1cccc(Cc2c(C)nc3nc(SCC(=O)O)nn3c2C)c1,0,0.14336614,20205 -75272,Cc1cc(SCC#N)nc2ccccc12,0,0.46614233,3895 -75273,CCc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.25810868,11835 -75280,Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1,0,0.30274886,9354 -75301,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.19547065,16215 -75343,COc1ccc(OCC(=O)NNC(=O)c2cccc(O)c2)cc1,0,0.17315434,17973 -75370,Cc1n[nH]c(=O)nc1N/N=C/c1ccco1,0,0.45298284,4231 -75378,CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.43760556,4631 -75381,Cc1cc(OC(=O)C(C)(C)C)c([N+](=O)[O-])c(=O)[nH]1,0,0.3383302,7799 -75394,Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(C)c1,0,0.40847546,5401 -75403,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.3170388,8703 -75408,CCOC(=O)C1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)CC1,0,0.23272428,13515 -75417,Cc1ccc(-c2nnc(SCC(N)=O)n2C)cc1,0,0.07817422,23372 -75435,CCc1ccccc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.38491726,6113 -75442,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.08665306,23149 -75447,CCCN(CCC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.33747438,7828 -75462,NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1,0,0.109693125,22236 -75490,CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1,0,0.1893641,16696 -75500,CCOC(=O)C1CCN(C(=O)C(CC)c2ccccc2)CC1,1,0.17191914,18062 -75512,Cc1cccc(Cc2c(C)[nH]c(=O)c(C#N)c2C)c1,0,0.4094371,5377 -75516,Cc1ccc(CS(=O)(=O)CCC(=O)O)cc1,0,0.20816809,15315 -75540,Cc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1C,0,0.34971145,7339 -75547,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1,0,0.21437761,14856 -75556,CC(C)CNC(=O)Nc1ccccc1F,0,0.21072917,15102 -75578,COc1cc(NC(=O)c2cccc(F)c2)cc(OC)c1OC,0,0.4754498,3683 -75586,COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,0,0.37071687,6604 -75590,CCC(c1nnnn1C(C)(C)CC)N1CCN(c2ccccc2F)CC1,0,0.107224286,22349 -75591,Cc1noc(C)c1C(=O)NCc1ccccc1Br,0,0.14603801,20011 -75592,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1,0,0.43726805,4644 -75604,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1,0,0.11210702,22100 -75630,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1OC,0,0.16701159,18417 -75641,CCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14137824,20345 -75668,Cc1cc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)cc1Br,0,0.65043527,1127 -75686,NC(=O)c1ccc(SCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.16662702,18452 -75687,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2F)c1,0,0.29755482,9628 -75698,Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C,0,0.22316605,14204 -75700,O=C(Oc1ccc(/C=N/n2cnnc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.2887115,10088 -75709,Cc1cc(C)cc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1,0,0.1553602,19360 -75712,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccco1,0,0.35688752,7098 -75718,CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1,0,0.23506035,13356 -75720,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(CN2CCOCC2)cc1,0,0.20921129,15227 -75725,C=CCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1,0,0.22687252,13922 -75728,CC(C)CNc1oc(-c2ccccc2Cl)nc1C#N,0,0.4623637,4000 -75748,COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1,0,0.3391701,7767 -75758,CCOC(=O)c1sc2nc3c(SCCC(=O)O)cc(C(=O)c4cc(OC)ccc4O)cn3c(=O)c2c1C,1,0.4334872,4752 -75803,N#C/C(=C(/O)COc1ccc(Cl)cc1)c1nc2ccccc2s1,0,0.65386546,1086 -75809,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)cc1,0,0.2665947,11340 -75812,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1,0,0.17749381,17627 -75827,O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H]1C[C@@H]1c1ccccc1,1,0.6732456,927 -75846,CNC(=O)c1c(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)sc2c1CCCC2,0,0.70725095,689 -75847,CCCOc1ccc(C2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1,0,0.73320276,559 -75864,COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O,0,0.15027314,19719 -75865,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1,0,0.23502749,13360 -75890,COc1cc(C)ccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1,1,0.6592589,1045 -75918,N#Cc1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1,0,0.45198634,4265 -75920,CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(C)cc1,0,0.42113757,5061 -75921,O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccco1,0,0.40121463,5611 -75935,CCOC(=O)NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.22211029,14284 -75948,CCN1CCN(C(=S)c2ccc(O)cc2)CC1,0,0.20666246,15417 -75952,O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1,0,0.2956426,9720 -75953,Cc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-],0,0.5736549,1995 -75962,O=C(Cc1cccs1)N/N=C/C(Cl)=C/c1ccccc1,0,0.56453264,2112 -75978,Nc1nnc(CC(=O)N/N=C\c2ccc(-c3cccc(Cl)c3)o2)s1,0,0.43704724,4650 -75982,Nc1nnc(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)s1,0,0.3157771,8744 -76002,O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.20824954,15302 -76013,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)Nc1ccc(F)c(F)c1,0,0.26219788,11596 -76015,CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1,0,0.34741077,7438 -76018,CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21,0,0.27353027,10937 -76025,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.23959018,13032 -76027,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Cl)cn1,0,0.18298227,17199 -76035,Cc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4ccccc4O)cn3)c([N+](=O)[O-])c2)c(C)c1,0,0.6896139,802 -76039,NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1,0,0.7534735,470 -76046,COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(OC)c1O,0,0.7183158,632 -76056,CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1,0,0.26408887,11498 -76062,O=[N+]([O-])c1ccc(N2CCN(CCOCCO)CC2)c([N+](=O)[O-])c1,0,0.24104173,12934 -76072,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3)sc2=O)c1,0,0.49088153,3353 -76087,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.3111657,8949 -76098,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.19085948,16574 -76115,COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1,0,0.6890317,808 -76126,Cc1cc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1Br,0,0.18770163,16841 -76170,Cc1c(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2c1ccc1ccccc12,0,0.37160996,6577 -76186,O=C(O)c1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1,0,0.24133335,12916 -76187,COc1ccc(/C=C/CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1,0,0.38056853,6260 -76195,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.45803106,4081 -76206,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)Nc1ccc(C(=O)O)cc1,0,0.15940465,19038 -76233,CCCCC(=O)Nc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2801016,10562 -76235,COC(=O)COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1,0,0.2946102,9766 -76238,Cc1ccc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.26824856,11256 -76242,O=C(/C=C/c1cccs1)N1CCCCC1,0,0.49328074,3305 -76265,O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.20874828,15261 -76280,COc1ccccc1NC(=S)N1CC(C)OC(C)C1,0,0.16939726,18234 -76287,CC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1,0,0.6096941,1548 -76298,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.29485923,9755 -76300,COc1cc(C(=O)Nc2nnc(CC(C)C)s2)c([N+](=O)[O-])cc1OC,0,0.38562158,6092 -76309,COc1ccc2occ(C(=O)c3ccccc3)c2c1,0,0.484982,3483 -76310,COc1cccc(OCCNC(=O)Nc2cc(F)c(F)cc2Cl)c1,0,0.40697476,5439 -76332,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18249935,17242 -76350,O=Cc1cn(-c2ccccc2)nc1-c1cccnc1,0,0.48352724,3509 -76352,CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.14931828,19788 -76368,N#CCCn1cc(C=O)c(-c2cccs2)n1,0,0.5176634,2833 -76374,O=C1CC2OCC=C3CN4CCC56c7cc([N+](=O)[O-])ccc7N1C5C2C3CC46,0,0.38907978,5968 -76383,COc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.24824119,12466 -76426,COc1ccc(-c2csc3nc(-c4ccccc4OC)oc(=O)c23)cc1,1,0.5557106,2245 -76441,CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1,0,0.277349,10716 -76442,CC(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.38739187,6029 -76452,Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1,1,0.6271065,1352 -76460,CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12,0,0.6296589,1327 -76470,Cc1ccc(N2CCN(/N=C/c3ccc(C)o3)CC2)cc1,0,0.3039703,9279 -76474,COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1OC,0,0.4828545,3524 -76490,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)CC1,0,0.119130194,21734 -76501,CC(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1,0,0.14540711,20060 -76503,COC(=O)COc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.19026357,16622 -76515,CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.12961452,21116 -76526,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1026022,22577 -76535,C=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC,0,0.5983825,1684 -76558,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccccc3)c(-c3ccccc3)c2n1,0,0.37860703,6334 -76562,CCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1,0,0.14373954,20172 -76573,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1Cl,0,0.22053152,14410 -76580,O=C(O)CNS(=O)(=O)c1ccc(C2CCCCC2)cc1,0,0.17216043,18041 -76583,CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O,0,0.27926758,10612 -76589,Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12,0,0.3791279,6308 -76590,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O,0,0.20836872,15290 -76605,O=C(O)CCCn1cc(NC(=O)c2c(F)cccc2F)cn1,0,0.13448878,20808 -76625,O=c1cnnc(Nc2ccc(F)cc2)[nH]1,0,0.29171786,9915 -76651,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1,0,0.18720046,16896 -76652,Cc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1,0,0.32737687,8248 -76657,O=C(O)c1ccc(-c2nnn(Cc3cccc(C(F)(F)F)c3)n2)cc1,0,0.0707289,23529 -76678,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2C)cc1C,0,0.29315743,9840 -76702,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1Cl,0,0.24085142,12947 -76709,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.20949803,15206 -76714,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCC3CCCO3)cc2)c1,0,0.265611,11411 -76730,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.35564256,7133 -76748,CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1,0,0.27651164,10761 -76751,CNC(=O)COc1ccc(Cl)c2cccnc12,0,0.30777833,9102 -76770,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.20752905,15368 -76771,O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1Cl,0,0.3014728,9410 -76777,O=c1c2ccccc2ncn1CCOc1ccccc1[N+](=O)[O-],0,0.31121758,8945 -76779,Cn1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.2803348,10549 -76803,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.11998744,21682 -76808,COc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.21468243,14835 -76809,COc1ccc(NC(=S)NNC(=O)c2cccnc2)cc1OC,0,0.26354355,11526 -76842,COc1ccc(C)cc1Nc1nnc(C)c(=O)[nH]1,0,0.4127749,5288 -76865,CC(C)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.2693326,11188 -76869,COc1ccc(OC)c(C(C)NC(=O)Nc2ccccc2)c1,0,0.29920486,9542 -76873,Cc1cccc(NC(=O)Nc2ccncc2)c1,0,0.23441856,13407 -76899,O=C(CSc1ccc(F)cc1)NC1CCCCC1,0,0.1288818,21168 -76901,CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccco2)C1=S,0,0.21646604,14691 -76907,Cn1nnnc1SCC(=O)Nc1ccccc1C(N)=O,0,0.1473613,19928 -76914,Nc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1,0,0.2802726,10553 -76925,CC(=O)Nc1ccccc1Oc1ccccc1,0,0.29624906,9694 -76931,CNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-],0,0.29736036,9633 -76935,CCC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1,0,0.18825942,16787 -76942,Cc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.09580642,22843 -76943,C=CCNC(=S)NNC(=O)c1ccccc1OCC,0,0.4494766,4306 -76951,CCC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,0,0.22448117,14101 -76956,CCOc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1,0,0.41574895,5198 -76964,CCCN(CCC)C(=O)Cc1ccc(F)cc1,0,0.19876492,15982 -76971,COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1,0,0.28659758,10208 -76974,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1C,0,0.40030953,5648 -76975,COc1cc(OC)c(NC(=O)c2ccccc2F)cc1Cl,0,0.358774,7020 -76982,COc1ccc(OC)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,0,0.1887746,16746 -76993,COC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.15386924,19470 -76995,O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12,0,0.21916994,14501 -77005,Cc1cccc(C)c1OCC(=O)NCC1CCCO1,0,0.1206662,21645 -77015,COc1cccc(NC(=O)N2CCCC2)c1,0,0.15985598,19008 -77033,CC(C)Oc1ccccc1OCCCCn1cnc2ccccc2c1=O,0,0.3489575,7360 -77034,CC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1,0,0.29242074,9877 -77037,COc1ccc(CNC(=O)Nc2ccc(C)cc2C)cc1,0,0.2446468,12703 -77055,Nc1n[nH]c(C(F)(F)F)c1-c1ccccc1,0,0.34405696,7572 -77063,CCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.2908919,9960 -77070,CCCCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.29609907,9700 -77075,Cc1ccnc(NC(=O)Nc2ccc(Br)cc2Cl)c1,0,0.43348858,4751 -77100,CCOc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1C,0,0.30692157,9143 -77109,CCn1cc(Br)c(C(=O)Nc2ccc(F)cc2F)n1,0,0.3409617,7705 -77147,COC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)c1ccccc1,0,0.31992656,8573 -77155,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCCCC2)c1,0,0.13117991,21019 -77159,C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1,0,0.16315562,18737 -77176,CC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-],0,0.3818758,6208 -77192,COc1ccc(C)cc1-n1c(C)cc(C=O)c1C,0,0.5173402,2839 -77194,CN(C(=O)COc1ccc(Br)cc1Cl)C1CCCCC1,0,0.27014554,11146 -77195,CSc1ccccc1C(=O)NCc1ccccc1,0,0.13282658,20889 -77209,O=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br,0,0.62464,1389 -77218,COCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.37707293,6374 -77219,Cc1ccc(C)c(NC(=O)CSc2c(C)n[nH]c2C)c1,0,0.31404898,8818 -77237,N/C(=N\OC(=O)Cc1ccccc1)c1ccccc1Cl,0,0.2558327,11959 -77247,CC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.1702692,18184 -77262,COc1ccc(C(C)=O)cc1COc1ccc(F)cc1,0,0.24754553,12519 -77267,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(C)(=O)=O)c1C,0,0.42812037,4887 -77274,CCc1ccccc1NC(=O)Nc1ccc(F)cc1F,0,0.26806086,11261 -77280,COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1,0,0.51663923,2854 -77289,O=C(Nc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1,0,0.2164748,14690 -77298,COc1ccccc1CCNC(=O)c1nc(-c2cccs2)no1,0,0.28068718,10531 -77349,Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)c1,0,0.74413997,520 -77359,COc1cccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1,0,0.13462318,20792 -77361,COc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(OC)cc1Cl,0,0.2053005,15516 -77367,CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCC(=O)O,0,0.45142448,4277 -77410,CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,0,0.14772712,19894 -77416,CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1,0,0.2850232,10301 -77423,CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21,1,0.7771788,354 -77445,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,0,0.3624101,6887 -77453,Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1,1,0.9426575,30 -77462,CCCN(CCC)S(=O)(=O)c1ccc(Cl)c(OC)c1,0,0.29301345,9848 -77483,Cc1cc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)ccc1Br,0,0.20401804,15593 -77487,COc1cccc(NC(=O)c2csc3c2CCCC3)c1,0,0.3342755,7963 -77489,Cc1cccc(Nc2ncnc(N)n2)c1,0,0.31722397,8688 -77506,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1C,0,0.21670124,14678 -77517,O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(F)c1,0,0.31411433,8815 -77555,CCc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.19141825,16530 -77557,CCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-],0,0.35672706,7101 -77558,CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.15687782,19247 -77569,O=C(NC(=S)Nc1ccccc1O)c1ccccc1Cl,0,0.5386209,2498 -77577,Cc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.35799992,7047 -77581,COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1,0,0.17369297,17933 -77585,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.19082874,16577 -77599,S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.16636313,18475 -77640,COC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.350259,7317 -77652,CCOC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C,0,0.27543893,10823 -77659,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.21597221,14735 -77710,CC(C(=O)NCc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.15540707,19354 -77716,CN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.206289,15446 -77725,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)cc1,0,0.49151385,3338 -77745,CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.25044715,12307 -77746,CC(=O)Nc1ccccc1NC(=O)c1cc(C)ccc1C,0,0.34494764,7540 -77755,CSc1nsc(SCC(=O)Nc2ccc(OC(C)=O)cc2)n1,0,0.20316842,15676 -77756,Cc1cc(CNC(=O)COc2c(F)c(F)cc(F)c2F)c2ccccc2n1,0,0.24617136,12606 -77764,CCCCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0,0.21191694,15018 -77768,CC(=O)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.2950725,9742 -77773,O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1O,0,0.17201294,18053 -77782,Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1C,0,0.053558897,23700 -77789,CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,0.74229854,526 -77791,CCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.23766154,13152 -77809,COc1ccc(-c2noc(-c3cccnc3)n2)cc1OC,0,0.30050713,9472 -77823,O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12,0,0.45312926,4228 -77829,COc1ccccc1-c1nc(SC)n[nH]1,0,0.3414462,7684 -77838,COc1cccc(NC(=O)CNC(=O)c2ccc(C)cc2)c1,0,0.18552883,17003 -77857,COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1,0,0.38940582,5956 -77864,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,0,0.16397451,18662 -77867,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1[N+](=O)[O-],0,0.45993933,4049 -77903,COc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.17947306,17484 -77927,COc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(C)c2C)cc1OC,0,0.15654126,19277 -77944,CCN(Cc1ccccc1)C(=O)CS(=O)(=O)c1ccccc1,0,0.26462755,11473 -77966,O=C(NCc1cccnc1)Nc1cccc(F)c1,0,0.18042745,17407 -77980,Cc1ccc(C(=O)NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br,0,0.26986265,11160 -78000,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.27827615,10666 -78020,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2,0,0.24829209,12464 -78026,S=c1[nH]nc(CCc2ccccc2)n1-c1ccc(Cl)cc1,0,0.23779315,13144 -78048,COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1,0,0.44526568,4419 -78051,CN1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.26743102,11303 -78121,O=C(CN1CCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.15862976,19094 -78127,N#CCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.5072938,3027 -78130,COC(=O)C1=NN(C(C)(C)CC(C)=O)C2C(=O)N(C3CCCCC3)C(=O)C12,0,0.13654792,20664 -78154,CC1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1,0,0.15859905,19099 -78185,COC(=O)Cc1ccc(NC(=S)NCc2ccco2)cc1,0,0.31716868,8692 -78197,COCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1,0,0.11875812,21751 -78215,Cc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1,0,0.37172487,6571 -78218,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCC1,0,0.27549833,10818 -78270,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(Br)c1,0,0.2806444,10534 -78280,CCSCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CC,0,0.06912111,23552 -78296,COc1ccc(CCNC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC,0,0.4213863,5053 -78310,COc1ccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)cc1,0,0.13118897,21017 -78339,Cc1c(C(N)=O)sc2ncn(CC(=O)NCCc3ccccc3)c(=O)c12,0,0.21281,14965 -78364,COc1ccc(NC(=O)Nc2ccccc2SC)cc1,0,0.29501733,9745 -78375,COc1ccc2ccccc2c1CNc1nnnn1C,0,0.41886124,5127 -78387,O=C(Nc1ccccc1)NC1CCCc2ccccc21,1,0.24172951,12890 -78391,COc1cc(C(=O)OCC2CC(c3ccccc3)=NO2)cc(OC)c1OC,0,0.50503534,3062 -78418,O=C(CN1CCCCCC1)Nc1cccc([N+](=O)[O-])c1,0,0.18111642,17353 -78440,Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1,0,0.6494952,1134 -78449,Cc1ccc(C)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.27899,10625 -78451,COc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.12302794,21509 -78465,CC(C)OC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.33478424,7936 -78490,CCOC(=O)CSc1ccccn1,0,0.20820513,15307 -78493,C=CCNC(=O)Nc1ccc(Br)cc1Cl,0,0.22212057,14280 -78494,COc1ccc(NC(=S)NCCNC(C)=O)cc1,0,0.30549076,9207 -78499,CCOC(=O)N1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.13981573,20453 -78514,Cc1cccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C,0,0.24940662,12384 -78521,CSc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.33194554,8062 -78522,CCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1,0,0.34890556,7363 -78525,CCC(=O)N1CC2(c3ccccc3)CN(C(=O)CC)CC(c3ccccc3)(C1)C2=O,0,0.15535167,19362 -78527,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1,0,0.2570268,11898 -78548,COc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.43945426,4579 -78616,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1,0,0.36147934,6922 -78625,CCC(C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1,0,0.25890324,11780 -78634,CC(NC(=O)CSCc1ccc(Br)cc1)c1ccccc1,0,0.11934968,21716 -78636,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.35704148,7090 -78642,COCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1,0,0.27304068,10963 -78660,Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1,0,0.20776686,15346 -78669,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)O)cc1OC,0,0.1211175,21619 -78682,COC(=O)N/N=C\c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.49861866,3181 -78690,N#CCCn1cc(C(N)=O)c(-c2cccs2)n1,0,0.2789449,10630 -78702,Fc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.86976385,121 -78707,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.3379013,7815 -78710,COc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1OC,0,0.18116023,17352 -78716,O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O,0,0.64801973,1146 -78723,Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1,0,0.21686444,14666 -78729,Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F,0,0.20166059,15796 -78737,Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C,0,0.62629473,1365 -78740,Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC(C)C(C)(C)C)c2c1,0,0.54721886,2371 -78779,O=C(Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.30147988,9408 -78784,CSc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.13999885,20442 -78801,CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1,0,0.1742062,17890 -78803,COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1,0,0.28307557,10404 -78815,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)n1C,0,0.115493335,21918 -78837,O=[N+]([O-])c1cccc(-c2nnc3ccccn23)c1,0,0.3539621,7185 -78838,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14490606,20094 -78842,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.23060001,13645 -78844,Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O,0,0.10923817,22256 -78850,COC(=O)NNC(=O)c1ccccc1OC,0,0.21071197,15103 -78856,CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)cc2)cc1OC,0,0.5905307,1780 -78857,O=C(CSCc1ccc(Br)cc1)NC1CC1,0,0.10505918,22456 -78863,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccccc1[N+](=O)[O-],0,0.18878135,16744 -78876,Cc1cc(C)c(OCCCON2C(=O)CCC2=O)c(Br)c1,0,0.41442105,5242 -78877,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1,0,0.35616934,7116 -78891,Cc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.8986543,76 -78900,COc1ccc(Br)cc1CNc1ccc2[nH]c(=O)[nH]c2c1,0,0.45722488,4108 -78927,COc1ccc(-c2c(=O)n(OCc3ccccc3[N+](=O)[O-])c3ccccc3[n+]2[O-])c(OC)c1,0,0.672082,936 -78942,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.16427322,18633 -78983,O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1,0,0.1505149,19706 -78994,Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C,0,0.17634383,17719 -78997,CC12CCC(C(=O)NCc3ccc(F)cc3)(OC1=O)C2(C)C,0,0.24114287,12926 -79002,CC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.21323738,14931 -79023,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1,0,0.42019486,5089 -79054,CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2,0,0.48441607,3495 -79072,CC(C)(C)C(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1,0,0.1955498,16210 -79102,CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1OCC,0,0.1947065,16273 -79120,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)cc1,0,0.18236509,17256 -79152,CSCCC(NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)O,0,0.1485315,19830 -79164,Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1C,0,0.23176269,13567 -79188,COC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl,0,0.4494493,4310 -79197,COc1ccc(-c2noc(CCc3ccccc3)n2)cc1,0,0.19146357,16527 -79201,O=C(Nc1nccs1)c1ccc(-c2ccc(F)cc2)o1,0,0.35146043,7273 -79204,O=C(c1cc2cc(Br)ccc2o1)N1CCCC1,0,0.19042842,16611 -79243,CCc1nc(SCc2ccc(Cl)cc2)n[nH]1,0,0.38052556,6263 -79245,COC(=O)Cc1c(C)c2ccc(OC(C)C)cc2oc1=O,0,0.27156484,11057 -79246,CC(=O)c1ccc(NC(=S)NC2CCCC(C)C2C)cc1,0,0.29179832,9910 -79251,CCCc1cc2c(cc1NC(=O)c1ccco1)OCO2,0,0.1963386,16146 -79254,S=C(Nc1ccc(Br)cc1Cl)NN1CCOCC1,0,0.30058232,9469 -79258,CC(=O)NC1C(=O)N=C(SC(C)C(=O)Nc2cccc(Cl)c2)NC1=O,0,0.15527011,19370 -79266,COc1ccccc1CNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.1409361,20376 -79267,COc1ccc(Cc2[nH]n3c(=O)cc(C(C)C)nc3c2-c2ccccc2)cc1,1,0.5291768,2655 -79273,O=C(NCc1ccccc1Cl)NC(=O)c1ccccc1,0,0.23954956,13035 -79275,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.17888948,17527 -79297,CCOc1ccc2ccccc2c1CNc1nnnn1C,0,0.46295598,3979 -79307,Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCC(C)C,0,0.24107717,12930 -79316,O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(Cl)c1,0,0.25502315,12017 -79323,COC(=O)c1ccccc1NC(=O)NCc1ccccc1,0,0.1881407,16799 -79324,O=C(Cn1cnc2ccccc21)N1CCc2ccccc21,0,0.22680302,13926 -79326,CS(=O)(=O)c1ncc(CO)n1Cc1ccccc1,0,0.23083474,13625 -79336,COc1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.49555054,3261 -79342,Cc1ccc(NCCC(=O)c2ccccc2)cc1Cl,0,0.24758069,12517 -79368,Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.20356095,15633 -79372,Cc1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1Cl,0,0.22127715,14347 -79380,Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1,0,0.45277673,4237 -79382,COc1ccc(CNC(=O)C(C)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22178425,14306 -79385,S=C(Nc1cccnc1)Nc1ccccc1Br,0,0.32426232,8380 -79400,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1OC,0,0.23977798,13019 -79401,COc1cc(CO)c(Br)cc1OCC(N)=O,0,0.16621467,18487 -79409,Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccccc4)CC3)nc12,0,0.42700347,4916 -79418,CN(CCOCCOc1ccc(Cl)cc1Br)Cc1ccccc1,0,0.2699914,11154 -79436,C=CCNC(=S)N1CCc2c([nH]c3ccccc23)C1C,0,0.31135476,8933 -79504,CCc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1,0,0.37044424,6615 -79531,Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,0,0.31431153,8804 -79560,CCCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.23787779,13136 -79585,CCNC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.26697487,11324 -79591,Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2CCOCC2)c1,0,0.28331843,10393 -79596,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.3906212,5930 -79619,COc1ccc(C(=O)c2ccccc2Cl)cc1OC,0,0.37894046,6316 -79620,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1,0,0.13267837,20900 -79622,CCN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.20863788,15272 -79643,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,0,0.3098612,9001 -79686,N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.16191076,18842 -79773,CCN1CCC(NC(=O)Nc2ccc(F)cc2)CC1,0,0.20905763,15234 -79787,COc1ccccc1OCCn1c(=O)oc2ccc(C)cc21,0,0.36750594,6718 -79825,O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.272941,10970 -79843,COc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccc(F)cc2)c1,0,0.11033873,22198 -79846,COc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.15684605,19250 -79861,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1,0,0.18004543,17432 -79867,COc1ccccc1N1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.26926568,11191 -79872,COCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.16537808,18535 -79881,COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1cccs1,0,0.30367106,9292 -79894,COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1,0,0.50365716,3085 -79898,Nn1c(SCc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O,0,0.46473283,3935 -79900,Brc1ccc(-c2noc(C3CCCCC3)n2)cc1,0,0.19739096,16075 -79903,CCc1nnc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)s1,0,0.14433067,20135 -79906,COc1ccccc1CCNC(=O)NC1CCCCC1,0,0.14652994,19986 -79908,COc1cc(C=O)ccc1OC(=O)c1ccncc1,0,0.46439853,3945 -79914,COc1ccc(OC)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1,0,0.45384246,4202 -79918,COc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1,0,0.28946772,10039 -79925,CCOC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O,0,0.3022733,9371 -79929,CCOc1ccc(Cl)cc1/C=N/NC(N)=O,0,0.58147585,1895 -79947,CCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1,0,0.18936075,16697 -79949,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1,0,0.30036876,9479 -79962,O=[N+]([O-])c1cccc(NC(=S)NCc2ccncc2)c1,0,0.27759555,10706 -79968,CC(C)NC(=O)Nc1ccc(Br)cc1Cl,0,0.21655978,14689 -79978,COc1cc(CO)cc(Br)c1OCC(=O)Nc1cccc2ccccc12,0,0.37628713,6406 -79979,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)s2)c1,0,0.17177318,18070 -79980,COc1cccc(/C(N)=N/OC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.23555428,13318 -79994,COC(=O)c1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(C(=O)OC)c1,0,0.13409898,20826 -80056,O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ncccn2)CC1,0,0.16826065,18319 -80090,C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1,0,0.07566966,23433 -80115,COCCNC(=O)C(c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.13634884,20678 -80133,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccccc1C,0,0.13571593,20724 -80152,CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1,0,0.46064332,4039 -80169,O=C(O)Cc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1,0,0.13976671,20456 -80177,CC(O)c1cccc(NC(=O)C2CCCCC2)c1,0,0.20946035,15207 -80199,O=C(COC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c1ccccc1,0,0.31791705,8659 -80211,O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.2484168,12455 -80216,CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)NC(C(=O)O)C(C)C,0,0.15242794,19568 -80235,COc1cccc(C2N(c3ccccc3)CCN2c2ccccc2)c1OC,0,0.6839914,842 -80237,CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.30622134,9173 -80240,COc1ccccc1NC(=O)COc1cc(Br)c(CNCCCN2CCOCC2)cc1OC,0,0.32213813,8481 -80257,CCC(C)c1ccc(NC(=S)NCc2ccccc2OC)cc1,0,0.2886563,10093 -80264,S=C(Nc1ccccn1)Nc1ccccc1Cl,0,0.41867352,5132 -80268,CC(=O)NNc1[nH]c2c(c(=O)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C,0,0.25048855,12306 -80293,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1,0,0.13279188,20890 -80321,Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1,0,0.1862538,16969 -80340,Cc1cnc(C(=O)Nc2cc(F)ccc2C)cn1,0,0.3377913,7817 -80369,Cc1ccc2nc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2c1,0,0.20614363,15457 -80401,Cc1ccc(C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.23539363,13335 -80408,N#CNC(=Nc1ccccc1F)SCc1ccc(C(=O)O)cc1,0,0.2513603,12243 -80415,COc1cccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c1,0,0.22286911,14224 -80438,CCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1,0,0.35606727,7120 -80472,N#Cc1nc(COc2ccccc2Cl)oc1N1CCCC1,0,0.27611038,10785 -80486,O=C(CCC(=O)NNC(=O)c1ccccc1[N+](=O)[O-])NCc1ccccc1,0,0.22136727,14336 -80510,CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.326362,8293 -80513,O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccccc1,0,0.5405514,2466 -80514,CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1,0,0.4579283,4087 -80530,CS(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.21036561,15138 -80534,O=C(O)CCC(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.14698207,19952 -80561,CC(C)Oc1ccc(CCc2nnc(SC(C)C(=O)O)n2-c2ccccc2)cc1,0,0.15936121,19045 -80582,CCc1cc2ccccc2[nH]c1=S,0,0.3491786,7353 -80591,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)Nc2ccc(Cl)cc2)cc1,0,0.21834326,14565 -80600,Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(F)cc1,0,0.648283,1143 -80613,COc1ccc(C(=O)NCc2ccncc2)cc1OC,0,0.1650657,18561 -80619,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.4800492,3578 -80636,COC(=O)CSc1nccc(C)n1,0,0.17260142,18012 -80661,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccccc1,0,0.4724753,3752 -80688,Cn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.358065,7045 -80714,Cc1cccnc1NC(=S)Nc1ccc(F)cc1F,0,0.29349902,9817 -80715,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,0,0.4282975,4885 -80743,Fc1ccc(CCNC(=S)Nc2ccc(F)c(Cl)c2)cc1,0,0.3097873,9003 -80753,C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.3753331,6436 -80769,COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.16081795,18938 -80778,C=CCN(CC=C)C(=O)Nc1ccc(OCC)cc1,0,0.37786022,6350 -80810,COc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1,0,0.19162843,16509 -80840,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21797256,14590 -80850,O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl,0,0.41674274,5179 -80864,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.28890264,10079 -80873,COc1ccc(NC(=O)Nc2ccc(N3CCOCC3)c3nonc23)c(OC)c1,0,0.31115353,8950 -80887,CCOc1ccccc1NC(=O)C(=O)NCCC1=CCCCC1,0,0.19402929,16313 -80922,S=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.43835425,4609 -80927,Cc1ccc(NC(=O)Nc2cccc(C)n2)c(C)c1,0,0.2892318,10056 -80936,Fc1ccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c(Cl)c1,0,0.265456,11420 -80951,CSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.69564474,765 -80962,CCCCNC(=O)N1CCN(c2ncccn2)CC1,0,0.174573,17861 -80967,CCc1ccccc1NC(=O)COc1ccc(C(=S)N2CCCC2)cc1,0,0.21846166,14555 -80978,COc1cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.53180164,2613 -80990,CC(=O)N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)O,0,0.16295822,18755 -80991,COc1ccc(CN2CCN(C3CCSCC3)CC2CCO)c(C)c1C,0,0.1678873,18346 -81050,COc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.27291912,10974 -81056,O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.19052655,16602 -81065,CC1CCC(NC(=O)C(NC(=O)c2ccccc2)C(C)C)CC1,0,0.16107465,18909 -81075,Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)O)c1,0,0.18841158,16771 -81097,O=C(O)c1ccccc1-n1c(-c2ccccc2)cc2c1CCCC2=O,0,0.30780384,9098 -81105,O=C(CCCOc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.19157323,16518 -81111,CCc1cccc(CC)c1NC(=S)Nc1ccccc1,0,0.3710413,6598 -81117,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,0,0.39871636,5696 -81126,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1,0,0.5419302,2448 -81139,CCN1CC(CN(C)Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1=O,0,0.41141367,5333 -81193,COc1ccc(CC2(CO)CCN(Cc3cc4ccccc4o3)CC2)cc1,0,0.41152596,5332 -81230,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC(OCc2cccnc2)C1,0,0.115199775,21936 -81234,NC(=O)[C@@H]1CCCN1Cc1nc(-c2ccccc2)no1,0,0.09126636,23004 -81251,CCOc1c(Cl)cc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl,0,0.31917134,8605 -81263,CC(C)=CCN1CCN(Cc2cnc(N3CCCC3)s2)CC1CCO,0,0.16511178,18558 -81291,CC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1,0,0.12621124,21327 -81294,CCCCCc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1,0,0.24760617,12516 -81300,CN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1,0,0.28516766,10293 -81306,CCC(C(=O)O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.20719115,15389 -81309,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1,0,0.11710702,21840 -81321,COc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O,0,0.25879118,11792 -81338,Cc1ccc(NC(=O)COc2ccccc2C=O)cc1Cl,0,0.5077999,3013 -81351,Cc1cc2ncn(CC(C)C)c2cc1C,0,0.32129064,8518 -81354,OCC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1,0,0.6399919,1218 -81356,CCn1ccnc1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F,0,0.5343937,2570 -81407,O=C(O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O,0,0.18000983,17437 -81411,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1ccc(C)cc1,0,0.13615078,20698 -81458,COc1ccccc1C(=O)NCCSCc1ccc(C)cc1,0,0.26955518,11173 -81464,COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.13449885,20806 -81468,Oc1ccccc1C1=NCCNC(C(F)(F)F)=C1,0,0.33743793,7832 -81472,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)O,0,0.11784785,21797 -81502,CCOC(=O)CCC(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.17767407,17611 -81517,CC(c1ccccc1)n1c(S(=O)(=O)O)nc2ccccc21,0,0.35776886,7061 -81520,CCc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O,0,0.53243524,2601 -81527,Cc1cc(C)nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1,0,0.7572257,452 -81530,NC(N)=NC(N)=Nc1ccc2ccccc2c1,0,0.3865428,6058 -81534,COc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1,0,0.23392144,13440 -81614,Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1,0,0.46203268,4006 -81621,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3F)on2)n1,0,0.54685736,2377 -81633,Cc1cc(C)n(CC(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n1,0,0.15922889,19051 -81681,COCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1,0,0.43853483,4603 -81702,CC(=O)NCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.15521753,19376 -81740,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F,0,0.16326304,18733 -81750,Cc1cc(F)ccc1N1CCC(N2CCN(CCC(C)C)C(CCO)C2)CC1,0,0.09306853,22942 -81806,CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1,0,0.1638368,18676 -81812,CCC1CCCCN1C(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1,0,0.11933222,21717 -81831,CSc1ccc(-c2nc(CN3CCCCC3c3cccnc3)c(C)o2)cc1,0,0.18978803,16661 -81886,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccccc2)CC1,0,0.2587053,11800 -81892,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1,0,0.40657356,5449 -81897,COc1ccc(CC2(CO)CCN(Cc3cccc(OC)c3OC)CC2)cc1,0,0.45141268,4278 -81909,Cc1cccnc1CCNC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.095713146,22849 -81917,Cc1ccccc1CC1(CO)CCCN(Cc2cn[nH]c2-c2ccccc2)C1,0,0.37757987,6357 -81948,COc1ccc(CN2CCN(Cc3ccon3)CC2CCO)c(C)c1C,0,0.18274537,17223 -81954,OCC1(CCc2ccccc2)CCN(Cc2ccccc2Cl)CC1,0,0.3124212,8885 -81971,CC(C)=CCN1CCN(C/C(Cl)=C/c2ccccc2)CC1CCO,0,0.28452098,10329 -82083,CCCn1ncc(CN2CCC(CO)(Cc3ccc(OC)cc3)CC2)c1C,0,0.11227575,22091 -82115,OCCC1CN(CCCc2ccccc2)CCN1Cc1ccccc1,0,0.22447562,14102 -82125,CCOc1ccccc1CN1CCN(Cc2ccon2)CC1CCO,0,0.07247994,23498 -82132,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCCn2cncn2)C1,0,0.11879432,21747 -82149,Cc1nn(C)c(Cl)c1CN1CCN(CC(C)C)C(CCO)C1,0,0.13745883,20595 -82208,COc1ccc(C)cc1NC(=O)N1CCC(CO)(CC2CCCCO2)CC1,0,0.14825103,19849 -82248,OCCC1CN(Cc2cccc3nccnc23)CCN1Cc1ccc(F)cc1,0,0.21846294,14554 -82303,Cc1ccc(C)c(-c2[nH]ncc2CN2CCCC(CO)(Cc3ccccc3C)C2)c1,0,0.508317,3003 -82320,CCOc1ccc(CN2CCN(Cc3cccn3-c3nccs3)CC2CCO)cc1,0,0.20802285,15322 -82348,CC(C)CN1CCNC(=O)C1CC(=O)NCCc1ccc(C(F)(F)F)cc1,0,0.1176902,21810 -82349,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCC1CCOCC1,0,0.121086314,21621 -82376,CCC1CCCCN1C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.29685315,9663 -82436,CCn1ncc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c1C,0,0.05153172,23714 -82453,Cc1cnc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)cc2)cn1,0,0.41611555,5190 -82470,COc1ccc2[nH]c(CN3CCN(CCC(C)C)C(CCO)C3)c(C)c2c1,0,0.18723302,16892 -82497,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2ccc(NC(C)=O)cc2)C1,0,0.25721347,11880 -82524,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2ccccc2SC)C1,0,0.24326748,12792 -82533,COCCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.37302053,6520 -82534,COc1ccc(C(=O)C2CCCN(C(=O)c3cccnc3SC)C2)c(C)c1,0,0.19858563,15997 -82537,COCc1ccc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)o1,0,0.194755,16270 -82538,CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2cc(F)ccc2OC)C1,0,0.2132958,14923 -82559,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cn3ccc(C)cc3n2)c(OC)c1,0,0.13019589,21085 -82575,O=C(NCc1cccc(Cl)c1)c1cc(COc2ccc3ncccc3c2)on1,0,0.27387106,10912 -82582,COc1ccc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1C,0,0.34352532,7596 -82590,CN1CCC(CO)(Cc2ccccc2)CC1,0,0.26880136,11214 -82600,CC(C)n1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cn1,0,0.1675323,18379 -82602,CSc1ccc(C(=O)C2CCCN(C)C2)cc1,0,0.2257468,14002 -82610,Cc1cccc(N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)n1,0,0.45411885,4196 -82642,CC(C)CCN1CCN(Cc2cccn2-c2ccccn2)CC1CCO,0,0.14206854,20294 -82674,CCN(CCn1cccn1)Cc1cn[nH]c1-c1ccc(OC)cc1F,0,0.3269267,8265 -82715,Cc1cnc(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)[nH]1,0,0.48684826,3447 -82773,CC(COc1ccccc1)N1CCC(CO)(Cc2ccccc2)CC1,0,0.26002342,11714 -82794,Cc1cc(Cl)ccc1C(=O)C1CCCN(Cc2ccon2)C1,0,0.114328004,21977 -82836,CCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.14225915,20282 -82857,CCCc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n(C)n1,0,0.2894439,10041 -82863,Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(=O)n(C)n1,0,0.18708552,16902 -82883,CCn1ccnc1CN(C)Cc1cn[nH]c1-c1ccc(OC)c(F)c1,0,0.44665524,4374 -82984,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)cc1OC,0,0.10148679,22621 -83037,CCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C,0,0.059926204,23659 -83048,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2cccn2)c1OC,0,0.1356563,20728 -83062,COc1cccc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)c1,0,0.41106838,5341 -83107,Cc1ccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.49629068,3246 -83144,CSCC(C)N1CCC(CO)(CCCc2ccccc2)CC1,0,0.21861228,14546 -83169,COc1cccc(CCc2nnc(CCC(=O)NCCc3cccc(C)n3)o2)c1,0,0.11643028,21876 -83187,COc1cccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)c1,0,0.22551374,14021 -83191,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccon2)CC1,0,0.17576115,17762 -83205,Cc1ccccc1-n1ncc(C(C)NC(=O)c2ccccc2)c1C,0,0.42218056,5034 -83215,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.20841198,15287 -83228,CCOC(=O)N1CCC(N2CCCC(CO)(Cc3ccccc3C)C2)CC1,0,0.16133146,18890 -83242,COc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.30680832,9148 -83277,CCn1ccnc1CNCc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1,0,0.63521755,1265 -83284,Cc1cccc(-n2cc(CN(C)Cc3nccn3C)c(-c3cccc(F)c3)n2)c1,1,0.4900961,3366 -83290,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(OC)c(O)c2)CC1,0,0.3749864,6444 -83305,COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2nccn2C)C(C)C)cc(OC)c1,0,0.181961,17290 -83337,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCc2ccccc2)o1,0,0.12518199,21381 -83347,CC(C)CN1CCN(Cc2nc3ccccc3s2)CC1CCO,0,0.14126056,20353 -83372,COc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,0,0.21383372,14896 -83378,Cn1cc(CN2CCCC(C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1,0,0.24757852,12518 -83393,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCc2ccccc2C1,0,0.34413484,7568 -83400,CCOc1ccc(CN2CCN(Cc3[nH]c4ccccc4c3C)CC2CCO)cc1,1,0.47112358,3789 -83442,COc1ccc(CC2(CO)CCN(Cc3cccc4nccnc34)CC2)cc1,0,0.40800655,5415 -83458,COCCCC1CCN(Cc2nc(-c3ccccc3)no2)CC1,0,0.06704738,23574 -83486,COc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1Cn1cncn1,0,0.19793919,16033 -83526,COc1ccc(C(=O)C2CCCN(C(=O)CCc3ccccn3)C2)c(C)c1,0,0.14725143,19932 -83572,Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.15154108,19635 -83574,COc1cccc(C(=O)C2CCCN(Cc3ccon3)C2)c1,0,0.09742463,22788 -83590,COCc1cc(CN2CCN(Cc3ccsc3)C(CCO)C2)ccc1OC,0,0.17239434,18023 -83604,COC(c1ccccc1)c1nnc(CCC(=O)NCCC(C)C)o1,0,0.077538475,23388 -83618,CC(C)c1csc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)n1,0,0.17070739,18154 -83619,COc1cccc(CC(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1,0,0.11034491,22197 -83625,Cc1ncc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)s1,0,0.1794569,17486 -83641,CCN(CC)CC(=O)N1CCCC(C(=O)c2ccccc2OC)C1,0,0.22716248,13904 -83665,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccn1,0,0.46588778,3910 -83703,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCN(c2ccccn2)CC1,0,0.2778399,10692 -83714,CCOc1ccccc1CN1CCN(Cc2[nH]c3ccccc3c2C)CC1CCO,0,0.2896503,10025 -83730,COc1ccc(Cc2noc(CN(C)CC(O)c3ccccc3)n2)cc1OC,0,0.45183745,4268 -83733,COc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1OC,0,0.17898822,17517 -83764,Cc1cccc(N2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)n1,0,0.3129427,8864 -83774,CN(Cc1cnn(C)c1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.26114756,11651 -83777,C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1,0,0.15349111,19497 -83785,COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2ccncc2C)o1,0,0.14284109,20248 -83788,CCN(CC)CCN(C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.17158811,18088 -83797,CC(C)n1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cn1,0,0.19315432,16377 -83801,COc1ccc(CC2(CO)CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1,0,0.33904898,7773 -83813,COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2,0,0.6394839,1225 -83822,Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1,0,0.43764612,4629 -83824,CC(C)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.36501366,6801 -83830,CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.2212364,14351 -83836,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1,0,0.24944596,12378 -83840,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.4776638,3640 -83858,COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,0,0.17435417,17879 -83903,C=CCn1c(O)c(N=O)c2cc(C)ccc21,0,0.3624028,6888 -83915,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14822593,19853 -83951,COc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(C(=O)NCc2ccco2)C(C)C)cc1,0,0.1988268,15976 -83965,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccco2)cc1,0,0.20559132,15489 -83974,O=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21,0,0.1540141,19462 -83979,O=C(CCNC(=O)c1ccccc1Cl)N/N=C\c1ccc(O)cc1,0,0.5012339,3131 -83988,COc1ccc(C)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)cc1,0,0.35674605,7099 -83990,CCCCOc1ccc(Cc2c(COCC)[nH]c(=S)[nH]c2=O)cc1,0,0.4038791,5529 -84000,Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O,0,0.6562534,1065 -84006,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccs2)c1,0,0.2884859,10105 -84028,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)s1,0,0.34884316,7367 -84044,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.11011243,22211 -84060,O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.17802478,17585 -84072,CCCCCCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.3635894,6847 -84078,COc1ccccc1-c1nnc(SCC(=O)O)n1-c1ccccc1,0,0.07779868,23382 -84088,Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C,0,0.79912114,269 -84091,CCCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1,0,0.23791245,13133 -84105,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.2657004,11403 -84116,CCOc1cc(NC(=S)NCCOC)c(OCC)cc1NC(=O)c1cccs1,0,0.26072586,11678 -84142,COC(=O)c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc([N+](=O)[O-])c1,1,0.55040425,2325 -84146,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc(OC)c3)cc2)s1,0,0.2817021,10473 -84152,CCC(C)NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.13406862,20827 -84194,CNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.3119956,8903 -84202,COC(=O)NCC(C)OC(=O)Nc1ccc(Cl)cc1,0,0.21124855,15065 -84259,CC(C)NC(C)C(=O)c1ccc2ccccc2c1,0,0.31573904,8750 -84273,Nc1nnc(Cc2ccccc2F)s1,0,0.22500752,14063 -84283,COC(=O)c1ccccc1NC(=O)C/C(C)=N/NC(=O)CC#N,0,0.16713113,18409 -84296,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1,0,0.23262383,13520 -84334,Cc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.3812922,6230 -84335,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCC(C(N)=O)CC1,0,0.2126282,14973 -84338,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccco1,0,0.16044089,18968 -84340,CC(C)CNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O,0,0.23571669,13304 -84351,Cc1ccc(C(=O)O)cc1N1C(=O)CCCC1=O,0,0.11574698,21901 -84369,CC(C)C(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O,0,0.24433114,12719 -84402,COc1cccc(/C=N/Nc2nccnc2Cl)c1O,1,0.7664799,396 -84404,O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccco1,0,0.14340048,20202 -84405,Cc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1,1,0.87566525,111 -84421,CC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.33471024,7942 -84425,N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2,0,0.34541517,7519 -84439,COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1,0,0.34339827,7601 -84443,COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.28710303,10180 -84461,O=C(c1cccc(F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.2580865,11837 -84462,CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2114962,15044 -84464,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1C,0,0.24774693,12503 -84467,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.21117127,15069 -84515,O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1O,0,0.82580197,202 -84516,CCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1,0,0.54420125,2411 -84534,COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.17977874,17458 -84550,CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O,1,0.79852885,273 -84559,Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1,0,0.37461573,6460 -84564,CCn1c(SCC(=O)O)nc2ccccc21,0,0.060141366,23655 -84575,COc1cc2cc(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC,0,0.27373576,10924 -84578,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1,0,0.27039555,11128 -84580,C/C(Cl)=C\Cn1c(O)c(N=O)c2ccccc21,0,0.4571686,4109 -84586,CC(C)(O)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.35783914,7056 -84623,CCc1nnc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)s1,0,0.3756384,6426 -84638,O=c1c2c(nc3cc(-c4ccc(Br)cc4)[nH]n13)CCCC2,0,0.41430107,5245 -84646,O=C(O)c1ccc(N=C2SCC(=O)N2Cc2ccccc2)cc1,0,0.21928535,14495 -84647,CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1OC,0,0.14703842,19947 -84655,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC,0,0.35148898,7271 -84663,CS(=O)(=O)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.16267887,18781 -84692,CS(=O)(=O)NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.21288157,14961 -84696,O=C(O)C1=NN(c2ccccc2)C(=O)C1,0,0.072575234,23494 -84699,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC,0,0.2589923,11774 -84700,Cc1ccccc1N1CC(C(=O)O)CC1=O,0,0.19686255,16105 -84724,O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.24303,12811 -84736,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,0.2674859,11298 -84750,CCOC(=O)c1ccc(N2C(=O)CC(Nc3ccc(O)cc3)C2=O)cc1,0,0.32103106,8530 -84777,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1,0,0.37528455,6437 -84791,O=C(O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.103853956,22518 -84796,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(C)c(C)c2)n1,0,0.33386192,7983 -84816,CC(=O)O/C(=C\c1cn(C(C)=O)c2ccccc12)C(=O)O,0,0.319448,8593 -84866,Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1,0,0.24227497,12853 -84877,Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1,0,0.43744966,4639 -84880,CCOc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O,0,0.76762176,390 -84885,O=C(O)CCn1c(-c2ccccc2)cc2ccccc21,0,0.32018438,8559 -84893,COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC,0,0.5010993,3136 -84899,O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1C(=O)O,0,0.21395454,14887 -84900,N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2,0,0.34541517,7520 -84913,CC(C)(C)C(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.13985625,20450 -84917,NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.115524076,21916 -84924,Cn1nc(C(C)(C)C)cc1C(=O)O,0,0.12887459,21169 -84929,COc1cc(C(=S)N2CCOCC2)ccc1O,0,0.16394453,18665 -84940,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.18072347,17382 -84948,COc1ccc(C)cc1S(=O)(=O)N1CCCCCC1,0,0.16883054,18274 -84950,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1CCOCC1,0,0.03167305,23766 -84953,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21994488,14450 -84963,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC)cc1,0,0.42720816,4912 -84965,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Cl)cc1,0,0.09113538,23009 -85040,NC(=O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1,0,0.31286177,8865 -85049,CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.29488486,9753 -85069,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1,0,0.26753014,11295 -85074,CCc1c(C)nc(SCC(=O)N2CCCCC2C)[nH]c1=O,0,0.084398635,23222 -85076,COc1ncnc2c1oc1ccccc12,0,0.425973,4941 -85093,COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.5323867,2602 -85098,O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.155285,19367 -85114,Cc1ccc2sc(C)[n+](CCCS(=O)(=O)[O-])c2c1,0,0.29224783,9889 -85115,Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.3381608,7807 -85126,O=C1CCCc2c1cc(C(=O)O)c(=O)n2-c1ccccc1,0,0.1938784,16324 -85136,COc1ccccc1-c1noc(CSc2nc(C)cc(=O)[nH]2)n1,0,0.20468295,15559 -85155,Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-],0,0.26127493,11645 -85158,COC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,0,0.19285515,16412 -85167,CC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.2896827,10022 -85187,CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.16224274,18811 -85199,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cccc(O)c2)cc1,0,0.51604813,2869 -85217,O=Cc1ccc(-c2ccccc2C(=O)O)o1,0,0.23961356,13031 -85225,Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccc(C(=O)O)cc1,0,0.3795898,6295 -85233,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1,0,0.32953504,8155 -85237,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1,0,0.37066877,6607 -85238,O=[N+]([O-])c1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)cc1,0,0.48808935,3419 -85257,CN(C)C(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.4971714,3217 -85261,COc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1,1,0.6748869,912 -85269,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.21363208,14910 -85276,COc1ccc(/C=C/C(=O)NCc2ccccn2)cc1OC,0,0.2684724,11238 -85285,COc1ccc(-n2c(Cc3ccccc3)nc3ccccc3c2=O)cc1,0,0.44178554,4528 -85318,CS(=O)(=O)NCc1nnc(SCc2c(F)cccc2Cl)o1,0,0.12258825,21525 -85324,COCCNC(=O)CSCc1cc(C)cc(C)c1,0,0.06277891,23630 -85336,NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.28132892,10497 -85337,COc1ccc(CSc2nnc(NC(C)=O)s2)cc1[N+](=O)[O-],0,0.24027479,12987 -85350,CCOC(=O)CSc1nnc(COc2cccc(C)c2)o1,0,0.14548744,20053 -85354,COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(=S)Nc1ccc(OC)cc1,0,0.5066849,3032 -85364,CC(C)CSc1n[nH]c(N)n1,0,0.23034188,13662 -85384,NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.47772345,3638 -85386,O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-],0,0.38165107,6215 -85408,CCOc1ccccc1NC(=O)Nc1ccc(Br)cn1,0,0.22495697,14066 -85412,Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CC(O)COc1ccccc1,0,0.18307729,17193 -85431,CC(C)(C)N1CC(C(=O)O)CC1=O,0,0.18200366,17288 -85435,O=C(NCc1cccnc1)Nc1ccccc1,0,0.22601007,13984 -85470,Cc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1C,0,0.41973865,5104 -85472,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C)n2)cc1,0,0.62338537,1401 -85473,CC(=O)Nc1cccc(N=NN2CCOCC2)c1,0,0.1960264,16173 -85523,O=C(NC(=S)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.1927593,16423 -85528,CCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.2608787,11667 -85541,CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1,0,0.31615448,8733 -85543,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1c(C)nn(C)c1C,0,0.1767721,17687 -85566,Cc1nnc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)c(C)cc4n3)n2)s1,0,0.3484917,7389 -85643,COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.73134524,567 -85661,COc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.6689804,963 -85672,O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1,0,0.191601,16515 -85678,COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3cccc(O)c32)cc1,1,0.45738155,4107 -85680,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.332233,8051 -85687,O=C(Cc1nnc(NC(=O)Nc2ccc(F)cc2)s1)Nc1ccccc1,0,0.21461318,14839 -85697,CN(C)c1ccc(C(=S)N2CCCCC2)cc1,0,0.2903036,9993 -85701,CCOc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O,0,0.14199506,20301 -85708,CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.40152234,5602 -85718,O=C(CSC(=S)N1CCCCC1)c1ccccc1,0,0.2336986,13457 -85751,CCCn1cc2c(c1-c1ccc(C)cc1)c(=O)n(C)c(=O)n2C,0,0.18596241,16982 -85777,Oc1ccccc1CNc1cccc2cccnc12,0,0.7750372,363 -85790,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1Cl,0,0.11337979,22029 -85799,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NC(C)C(=O)O)cc2)cc1,0,0.3390752,7772 -85820,C/C(=N\N1CCN(c2ccccc2)CC1)c1cccs1,0,0.252086,12209 -85821,COC(=O)c1ccc(COc2ccc(C=O)cc2OC)o1,0,0.41370073,5258 -85829,CCCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,1,0.7235073,607 -85830,COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.65936494,1041 -85844,COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2,0,0.21802245,14585 -85868,COc1cc([N+](=O)[O-])c2nccnc2c1,0,0.34633,7475 -85887,COc1ccc(NC2=C(C(C)=O)C(c3ccc(OC)cc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.39594623,5785 -85894,CC(=O)COC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,0,0.13936913,20488 -85903,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.31755382,8678 -85920,NS(=O)(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.33993778,7749 -85930,COc1ccc(-c2c(N)n[nH]c2C)cc1OC,0,0.5419094,2449 -85943,O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1,0,0.51892763,2810 -85951,CCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1,0,0.17561492,17774 -85964,CN(C)C(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.15076481,19689 -85974,CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)on1,0,0.08759589,23120 -85983,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.36868647,6675 -86000,CCCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.5188041,2814 -86012,Cc1noc(C)c1COc1ccc(C(=O)O)cc1,0,0.13779797,20581 -86016,COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1,0,0.30027878,9484 -86038,CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12,0,0.14118671,20358 -86043,COC(=O)c1cc2c(ccn2C)n1C,0,0.18772547,16840 -86054,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.1532918,19511 -86093,N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)c1ccccc1,0,0.38008383,6277 -86131,CCOCCc1c(O)[nH]c(=S)[nH]c1=O,0,0.18925045,16712 -86140,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.1657442,18517 -86142,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.21196975,15010 -86150,CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,0,0.34166333,7677 -86154,COCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.24160948,12900 -86161,C=CCN(c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(C)(=O)=O,0,0.25060174,12301 -86171,COc1ccccc1N1CCN(C(=O)CN2C(=O)C3CCCCC3C2=O)CC1,0,0.13114823,21020 -86186,CCc1cc2cccc(C)c2nc1SCC(=O)Nc1cc(C)on1,0,0.43901283,4590 -86187,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.08172761,23298 -86199,COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O,0,0.44117698,4541 -86234,CCCOC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1,0,0.18116884,17351 -86237,CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Cl)nn1,0,0.22078343,14387 -86258,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCO2,0,0.17410415,17897 -86265,Cc1ccc(NC(=O)CC2CC(C)OC2=O)cc1,0,0.2292271,13739 -86298,O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.31709734,8697 -86308,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1,0,0.27959055,10591 -86316,CCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.2919166,9908 -86319,CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.3725997,6540 -86325,C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccc(O)cc1,0,0.4445216,4439 -86345,COc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1,0,0.20788322,15334 -86363,CC(C)(C)Nc1nc(N)nc(Cl)n1,0,0.28057468,10536 -86393,COCCCNC(=S)NCCc1ccc(F)cc1,0,0.26572242,11399 -86405,O=C(Nc1ccccn1)c1sc2cccc(F)c2c1Cl,0,0.4278325,4897 -86417,CCOc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1,0,0.18412404,17124 -86436,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1,0,0.45236316,4251 -86445,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)c(C)c1,0,0.15956023,19023 -86447,CCCOc1ccc(Cc2c(COCC)[nH]c(=S)[nH]c2=O)cc1,0,0.4124136,5297 -86462,C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.18634507,16964 -86473,COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)c(C(=O)O)cc1OC,0,0.19816831,16017 -86475,CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.50152254,3124 -86483,CC(C)NC(=O)CC(=O)N/N=C\c1ccccc1C(=O)O,0,0.13795623,20569 -86510,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(N)=O)n3)cc2)cc1,0,0.10594417,22416 -86515,CO/N=C(\C(=O)O)c1csc(NN=C(C)C)n1,0,0.36904413,6663 -86534,Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1,0,0.1529164,19538 -86537,CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,0,0.25315586,12135 -86563,O=Cc1cn[nH]c1-c1ccccc1,0,0.4473491,4351 -86574,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,0,0.487295,3437 -86595,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.16947477,18229 -86599,CC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,0,0.62279695,1406 -86634,COCc1nnc(NC(C)=O)s1,0,0.251477,12236 -86655,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,0,0.14133695,20349 -86658,CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.78682864,321 -86691,COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(C)=O)s1,0,0.25513488,12007 -86698,COc1cccc(C(C(=O)NC(C)(C)C)N(CC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.07558342,23437 -86719,CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2,0,0.23694804,13210 -86722,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.22343291,14175 -86723,CCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.22342487,14177 -86724,O=C(N/N=C\c1ccc(OC(=O)c2ccco2)cc1)c1ccc(Cl)cc1,0,0.5056659,3052 -86728,COCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.23725897,13190 -86730,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1,0,0.23634851,13255 -86734,CCN(CC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.282406,10432 -86739,CN(C)CCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.36384335,6840 -86761,Cc1nc2cc(NC(=O)Nc3ccccc3Cl)ccc2n1C,0,0.3299684,8143 -86766,Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.36055896,6955 -86768,OC1(c2ccccc2F)CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.29246002,9875 -86771,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.12779024,21244 -86777,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)c(C)s1,0,0.6740476,918 -86780,CC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.18419167,17118 -86793,C=CCC1Cc2c(cccc2[N+](=O)[O-])C(CC=C)N1,0,0.2589006,11781 -86806,O=C(c1ccc(COCC(F)(F)F)o1)N1CCCC1,0,0.19370419,16335 -86807,Cc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.311262,8940 -86817,CCC1CCCCN1Cc1ccc(N)cc1,0,0.22904082,13757 -86836,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1,0,0.61762494,1452 -86837,COc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.115558274,21914 -86858,CCOc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1,0,0.31067726,8967 -86874,CCOC(=O)C(=O)Nc1nnc(COc2ccccc2)s1,0,0.22796333,13837 -86893,Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.5324761,2600 -86908,O=c1cc(N2CCCC2)c2ccccc2o1,0,0.2717939,11039 -86915,CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.19201931,16489 -86924,COc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.18448181,17089 -86925,CC(C)COCC(O)CC(Cc1ccccc1)C(=O)NN,0,0.28424302,10341 -86927,Cc1ccc(-c2cn3cccc(C)c3n2)cc1,0,0.50142306,3126 -86946,CCCC(=O)Nc1sc(C)c(C)c1C#N,0,0.34092322,7707 -86965,Cn1c(=O)c2c(nc(NCCOc3ccc(F)cc3)n2C)n(C)c1=O,0,0.21713176,14643 -86969,COc1cc(N2CCCC2)ccc1C=O,0,0.48691893,3444 -86975,CN(C)c1ccc(CNc2ncn[nH]2)cc1,0,0.2702091,11141 -86976,O=C(Cc1ccc(F)cc1)NCC1CCCO1,0,0.20567133,15484 -86994,CCC1(C)SC(NC(C)=O)=NN1C(C)=O,0,0.20145413,15816 -87002,C=CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C,0,0.23627235,13264 -87032,Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.13805969,20561 -87042,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.15338986,19502 -87050,COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.32402068,8394 -87064,O=C(CSC1=NCCS1)Nc1ccc(F)cc1,0,0.14100456,20371 -87065,CCCN(CCC)CC(O)CN1C(=O)NC(C)(C)C1=O,0,0.22034773,14422 -87115,Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)n1,0,0.32219592,8478 -87140,CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1,0,0.1576423,19178 -87148,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)CC,0,0.16133258,18889 -87162,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)Nc1ccccc1Br,0,0.44022247,4566 -87170,COc1ccc(Cl)cc1C(=O)CSc1nnnn1C,0,0.14598556,20016 -87176,COc1ccc(OC(C)c2nnc(N)s2)cc1,0,0.16379082,18683 -87177,Nc1nc2c(s1)COc1ccccc1-2,0,0.3264237,8289 -87182,O=c1c2ccccc2nnn1Cc1ccccc1,0,0.27923033,10616 -87235,CC(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1,0,0.22249755,14254 -87258,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3,0,0.53497684,2565 -87272,CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1,0,0.41615155,5187 -87286,Cc1cc(C)c(C#N)c(SCc2ccccc2F)n1,0,0.38735226,6031 -87295,CCOC(=O)N1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2cccs2)CC1,0,0.17454608,17864 -87319,O=C(c1cccc(Cl)c1)N1CCn2c1nc1ccccc12,0,0.39669812,5767 -87342,CC(C)(C)C(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(=O)C(C)(C)C)ccc1OCCOCCO2,0,0.38876197,5983 -87345,COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,0,0.51439446,2903 -87346,C=CCc1cccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc12,0,0.4735753,3726 -87358,Nc1nc(SCC(=O)NCCOCCO)nc2sc3c(c12)CCCC3,0,0.13904847,20505 -87359,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1,0,0.79907084,270 -87374,CCSc1nc2ccc(C)cc2cc1C#N,0,0.60528135,1593 -87396,CCN(CC)c1ccc(/C=C(/C#N)C(=O)NC(C)C)o1,0,0.60618234,1585 -87411,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1,0,0.42011526,5091 -87412,N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1,0,0.6427884,1188 -87433,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc([N+](=O)[O-])o1,0,0.88015246,101 -87441,CC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,0,0.4660057,3898 -87450,O=C(CSc1nnnn1-c1ccc(F)cc1)NCc1cccs1,0,0.122915424,21512 -87471,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.24011181,13001 -87479,CCCCC(=O)Nc1nnc(CCOC)s1,0,0.23074685,13631 -87508,Fc1ccccc1-c1nc2ccccc2[nH]1,0,0.5342285,2573 -87548,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.20691866,15403 -87596,CCN=C1SC(CC(=O)NC(C)c2ccccc2)C(=O)N1CC,0,0.12172173,21582 -87611,O=C(Nc1ccccc1)c1ccc2snnc2c1,0,0.26166847,11627 -87613,COc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.34049463,7726 -87631,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccs2)cc1Cl,0,0.37961537,6293 -87643,COc1ccc(OC)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.18054008,17397 -87647,Cc1sc2ncnc(SCC(=O)N(C(C)C)C(C)C)c2c1C,0,0.21836017,14563 -87655,COc1ccccc1NC(=O)N1CCN(C)CC1,0,0.19924076,15951 -87678,COc1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1,0,0.34338835,7602 -87731,CCCCCn1nnc2c(=O)oc3ccccc3c21,0,0.16086106,18934 -87737,CC(C)C12CN3CC(C(C)C)(CN(C1)C3(C)C)C2=O,0,0.24269581,12826 -87740,C=CCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1,0,0.15244962,19564 -87755,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.11565557,21908 -87767,Cc1sc(N)c(C(=O)c2ccccc2)c1C,0,0.5033224,3092 -87780,N#CCC(=O)NN1c2ccccc2CCc2ccccc21,0,0.34499112,7534 -87782,Cc1cccc(OCc2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.34075648,7714 -87785,COc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],0,0.20027255,15889 -87797,C#CCNC(=O)C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.19057094,16596 -87853,COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1OC,0,0.22334425,14183 -87864,O=C(CCSc1ccc(Cl)cc1)Nc1cccnc1,0,0.18684956,16925 -87896,C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.35062867,7300 -87900,O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2,0,0.5831619,1871 -87918,COc1cccc(OC)c1C(=O)Nc1nnc(-c2cccs2)s1,0,0.39591563,5788 -87933,N#CCC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1,0,0.34432438,7559 -87944,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N)cc1,0,0.119627535,21702 -87950,Cc1cccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c1C,0,0.45664704,4121 -87964,O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCOCC3)o2)c1,0,0.29780972,9609 -87967,Cc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1C,0,0.19467345,16276 -87982,CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1,0,0.41169497,5326 -87988,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Cl)cc1Cl,0,0.2794182,10604 -87992,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1,0,0.22617388,13974 -88005,Cc1ccc(CNC(=O)C(=O)Nc2nccs2)cc1,0,0.23507798,13355 -88006,CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCC3CCCO3)c12,0,0.1664307,18466 -88015,CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.22288756,14220 -88016,COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1,0,0.26586583,11388 -88020,O=C(Cc1ccccc1)NNC(=O)Nc1ccccc1,0,0.28069916,10528 -88050,CS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.20555703,15494 -88067,CCCC12CN3CCN(C1)CC(CCC)(C3)C2=O,0,0.2365848,13239 -88070,CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)cc1,0,0.2243184,14117 -88072,CCCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.33541462,7912 -88078,Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC(C)C,0,0.5198233,2791 -88111,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.32883182,8185 -88118,COc1ccccc1C(=O)NNC(=O)c1cccc(Cl)c1,0,0.31406417,8817 -88125,CCN(Cc1ccccc1)C(=O)c1ccc(SC)cc1OC,0,0.32141814,8512 -88160,Cc1cc(C)cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.33770436,7820 -88176,O=C(NCc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.3209644,8531 -88182,CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.55465037,2260 -88207,COc1ccc(-c2nc3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.5270252,2686 -88209,CCc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)o2)cc1,0,0.078214765,23371 -88226,COc1ccc(OCC(=O)N/N=C\c2ccco2)cc1,0,0.22690785,13920 -88235,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1,0,0.12714377,21277 -88255,CCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N,0,0.16656753,18456 -88285,Cc1cccc(-c2nc3sc(C)cc3c(=O)o2)c1,0,0.5263369,2697 -88295,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1=NCCS1,0,0.44574326,4401 -88300,O=C(NCCCl)Nc1cccc(Br)c1,0,0.3668051,6741 -88337,Cc1nc2ccccc2n1CC(=O)NN,0,0.27057302,11121 -88377,COCCNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.12155114,21589 -88506,Cc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.2573827,11873 -88541,O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1,0,0.3327925,8032 -88545,C=CCNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.21070881,15105 -88555,O=C(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.25107986,12259 -88562,COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(OC)c(OC)c2)cc1,0,0.59328014,1748 -88569,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1C,0,0.1480676,19868 -88577,CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1,0,0.4378146,4622 -88582,COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.6781179,892 -88598,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F,0,0.14603932,20010 -88612,c1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.3733779,6502 -88662,Cc1ccc(NC(=O)CCOc2ccccc2C)cc1F,0,0.17784312,17595 -88664,Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccccc1,0,0.1594065,19037 -88684,COc1cc(C)nc(N2CCCC(C(=O)Nc3ccc(Br)cc3)C2)n1,0,0.28820094,10123 -88686,CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.14383456,20161 -88704,CC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.10324463,22547 -88717,COc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.24650979,12586 -88724,COc1ccc(NC(=O)CCN2CCOCC2)c(OC)c1,0,0.16081257,18939 -88726,O=C(Nc1cccc(F)c1)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.15919952,19052 -88733,Cc1nn(CC(=O)NCc2ccco2)c(C)c1[N+](=O)[O-],0,0.20084044,15854 -88739,Cc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1,0,0.45260978,4243 -88759,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC,0,0.44712248,4359 -88778,COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.4094798,5376 -88791,CCCCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],0,0.19310588,16384 -88814,CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.43701482,4651 -88820,CC(=O)N(C(C)=O)n1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.47817037,3628 -88835,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1,0,0.51989275,2790 -88839,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1,0,0.34947643,7344 -88846,CCOc1ccc(NC(=O)c2sc(NC(C)=O)c(C(=O)OC)c2C)cc1,0,0.40043145,5644 -88847,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCC(N)=O,0,0.10566048,22428 -88867,C=CCn1c(-c2ccncc2)n[nH]c1=S,0,0.08222805,23283 -88895,CCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.20378116,15611 -88913,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.120418124,21659 -88914,O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1,0,0.22220133,14275 -88917,Cc1ccc(S(=O)(=O)CC(CN2CCOCC2)N2CCOCC2)cc1,0,0.34584212,7500 -88927,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC,0,0.13182232,20971 -88983,CCOC(=O)C1(C)C=C(Nc2ccccc2)C(=O)N1c1ccccc1,0,0.39190012,5900 -88984,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1,0,0.21335185,14918 -89001,Fc1ccccc1OCCSc1ncnc2nc[nH]c12,0,0.30076155,9454 -89029,CCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.21695223,14654 -89051,O=C(NCc1cccnc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.28838247,10111 -89065,CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2)c1C,0,0.43873224,4600 -89084,O=C(NCCO)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.19261132,16441 -89086,Cc1cc(C)cc(OCC(=O)NCCc2nc3ccccc3[nH]2)c1,0,0.33839497,7797 -89107,COc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)cc1OC,0,0.1650425,18564 -89122,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C,0,0.120683216,21644 -89136,COc1ccc(C2SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,1,0.34642032,7471 -89152,CCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(C)cc12,0,0.34291318,7626 -89198,Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)c1,0,0.155968,19313 -89243,O=C(c1c(F)cccc1F)N1CCCC1,0,0.17721906,17652 -89301,CCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.17793548,17589 -89310,CCOC(=O)CNC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.2914257,9931 -89330,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC,0,0.0716475,23516 -89335,Cc1cc2cc(C)c(NCCNC(=O)c3cccc(F)c3)nc2cc1C,0,0.75250715,477 -89346,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.1291952,21143 -89350,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2C)cs1,0,0.5940957,1734 -89364,COCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.12925369,21138 -89370,Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1C,0,0.1747074,17849 -89387,CC(C)NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.2656275,11410 -89394,COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2F)c1,0,0.12362472,21481 -89402,CC(C)n1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.45233154,4253 -89422,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1,0,0.1280251,21219 -89431,CC(C)(C)NC(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.16247882,18797 -89461,N=C1SCC(=O)N1c1ncc(Cc2ccc(F)cc2)s1,0,0.33250123,8040 -89465,CNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.25107837,12260 -89488,CC1SC(c2ccc(F)cc2)NC1=O,0,0.25664353,11912 -89526,NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.08424531,23226 -89542,COCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1,0,0.1889509,16731 -89544,c1ccc(NCc2ccccn2)cc1,0,0.3218192,8494 -89546,Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(C)cc2)C3)cc1,0,0.19649503,16132 -89562,Fc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.27069172,11114 -89591,CCCN1C(=O)/C(=C\C=C2\N(CC)c3ccccc3C2(C)C)SC1=S,0,0.5099805,2979 -89606,C=CCC1(N(C(C)=O)c2ccccc2)CCCCC1,0,0.26392943,11508 -89614,CCOC(=O)c1cnc2c(OC)cccc2c1NCc1cccnc1,0,0.5736453,1996 -89623,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CC)C2=O)cc1,0,0.21873957,14534 -89631,COc1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1,0,0.51300496,2919 -89637,O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.38615832,6070 -89639,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1cccs1,0,0.20206384,15765 -89643,CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCO)C(C)(C)C)C2=O)cc1,0,0.5418989,2450 -89645,Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1,0,0.7530572,473 -89668,CCOC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.19901179,15960 -89678,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.10199211,22603 -89709,CNC(=O)CCC(=O)Nc1ccc(C)cc1,0,0.17533818,17800 -89733,Nc1ccc(NC(=O)c2cccs2)cc1,0,0.3225841,8457 -89737,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F,0,0.1124255,22082 -89742,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.24288422,12817 -89743,COCCN(Cc1cc2cc(C)ccc2nc1Cl)C(=O)Nc1ccccc1OC,0,0.6118783,1524 -89757,CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C,0,0.14500134,20087 -89779,CCN(C(=O)Cn1cc(C(C)=O)c2ccccc21)c1ccccc1,0,0.25918436,11763 -89851,OCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.57421726,1990 -89856,COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1OC,0,0.6483775,1142 -89862,O=C(Nc1ccccc1Cl)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.20631857,15443 -89872,COc1cc2c(cc1OC)/C(=N/NC(=O)c1cccc(F)c1)CCC2,0,0.6889702,809 -89887,COc1cc(/C=N/NC(=O)c2cc(C)oc2C)cc(OC)c1OC,0,0.76045626,430 -89901,COc1ccc(-c2nc3ccccc3s2)cc1,0,0.60432994,1602 -89911,CC(C)(C)c1ccc(-c2nnc(N)s2)cc1,0,0.271831,11036 -89926,CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1,0,0.55779105,2200 -89930,O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.2545131,12049 -89934,Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1,0,0.38308945,6168 -89966,C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22025187,14425 -90000,CCOC(=O)/C=C(\C)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.5298912,2638 -90030,CNC(=O)C(=O)NCCCN1CCOCC1,0,0.19229111,16466 -90033,CC(C)CC(c1nnnn1Cc1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.09011264,23046 -90038,CCCCc1ccc(NC(=O)C(C)CC)cc1,0,0.28517073,10292 -90070,CCn1nnnc1SCC(=O)Nc1nc(C)c(C(=O)OC)s1,0,0.091590926,22997 -90105,O=C1CC(Cc2ccccc2)C(=O)N1c1ncccn1,0,0.1556839,19334 -90110,CCOC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.1567419,19259 -90149,O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccccc1F,0,0.43130606,4816 -90188,CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCOCC4)nnc3c2c1,0,0.1684078,18307 -90192,COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1NC(=O)CC(C)C,0,0.17721792,17653 -90212,O=C(Nc1ccccc1)Nc1ccncc1,0,0.27367425,10928 -90213,CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1,0,0.20648682,15428 -90233,CC(=O)C1C(c2ccc(C)cc2)c2c(noc2C)CC1(C)O,0,0.29198033,9901 -90239,Nc1ccc(OCc2ccco2)cc1,0,0.32750955,8244 -90253,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.23808573,13124 -90258,COc1ccc(Cl)cc1NC(=O)CN1CCCCCC1,0,0.13361607,20848 -90284,CC(=O)Nc1nonc1NC(=O)COc1ccccc1,0,0.14285472,20247 -90288,CCN1C=C(C(=O)OC)C(c2cccc(OC)c2OC)C(C(=O)OC)=C1,1,0.47016603,3813 -90295,CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08644019,23155 -90323,CC(=O)c1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1,1,0.8100593,243 -90345,CCc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.2847995,10312 -90362,Cc1nc(N2CCCCC2)nc(N2CCCCC2)c1C=O,0,0.3611815,6934 -90367,CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3,0,0.6384421,1234 -90376,Cc1ccccc1N1C(=O)CC2(CCCC2)CC1=O,0,0.25424847,12063 -90379,Cc1ccc(OCCCCn2c(CO)nc3ccccc32)cc1,0,0.35057202,7305 -90380,Fc1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1,1,0.890802,88 -90426,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCOCC1,0,0.1096303,22239 -90438,CCNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N(C)C)n1,0,0.39942184,5674 -90453,COc1ccc(-c2csc(N3N=C(C)C(C)C3=O)n2)cc1,0,0.49306405,3311 -90461,O=C(/C=N/O)CCCCCCN1CCCCC1,0,0.39581078,5797 -90509,O=C(NCc1ccco1)c1ccc(Cl)s1,0,0.22243197,14259 -90520,COCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1527358,19547 -90532,CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2,0,0.38360605,6142 -90535,CC(C)Oc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.23284836,13509 -90543,CC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1,0,0.33078077,8106 -90556,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.15662304,19267 -90564,CC(=O)c1cnc2cc(-c3cccc(Br)c3)nn2c1C,0,0.3967441,5766 -90567,CCNC(=S)N1CCN(C(=O)C(Cc2ccccc2)NC(C)=O)CC1,0,0.09202099,22979 -90579,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1,0,0.178794,17532 -90582,Cc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.43419126,4734 -90590,COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.27466103,10870 -90593,COc1ccc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc1OC,0,0.8424542,170 -90608,Cc1ccc2cccc(N)c2n1,0,0.33916315,7768 -90610,COc1nsnc1N1CCOCC1,0,0.21580783,14749 -90623,Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl,0,0.30654356,9158 -90657,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccccc1)CCCC4,0,0.35405707,7178 -90682,COc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.2862886,10228 -90688,Clc1ccc(Cn2cnc3ccccc32)cc1,0,0.46415478,3953 -90691,C/C(=N\NC(N)=O)C1CC(CC(C)C)C(=O)O1,0,0.18233748,17259 -90699,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.21602899,14733 -90701,O=C(NCCN1CCOCC1)Nc1cccc(Cl)c1,0,0.17520294,17808 -90702,Cc1ccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)cc1,0,0.39293826,5879 -90705,CC(=O)Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.24833632,12463 -90718,COc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.11602883,21892 -90731,C=C(C)Cn1cnc2cc(C)c(C)cc21,0,0.28378686,10369 -90755,O=C(NCCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,0,0.3262027,8298 -90777,CCn1c(C(C)C)n[nH]c1=S,0,0.16202764,18826 -90778,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.23490793,13371 -90794,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.21343192,14916 -90797,Cc1ncc([N+](=O)[O-])n1Cc1ccc(F)cc1,0,0.3242506,8382 -90804,Cc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.20362025,15629 -90807,CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2)cc1,0,0.26014578,11709 -90810,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C)s1,0,0.27516282,10843 -90834,CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1,0,0.23016313,13668 -90851,Cc1nc2ccc([N+](=O)[O-])cc2s1,0,0.26335904,11532 -90881,COc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.24321145,12794 -90883,COc1ccc(-c2nc(C)sc2CC(=O)O)cc1OC,0,0.37266818,6534 -90916,COc1ccc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.33461112,7948 -90920,S=C(NCC1CCCO1)N1CCN(c2ccccc2)CC1,0,0.15443397,19433 -90922,COc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1,0,0.22843778,13800 -90968,COc1ccc2[nH]c(=O)c(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2c1,0,0.5594298,2182 -90980,COc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,0,0.26145786,11637 -91002,Cc1ccc(C(C)n2cc(C(=O)NCc3ccccn3)nn2)cc1,0,0.19294539,16405 -91013,O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.19659127,16127 -91016,Cc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-],0,0.35406533,7176 -91034,Cn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.106211565,22398 -91045,Cc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.31684282,8711 -91062,O=C(CCc1ccccc1)NNC(=O)Cc1ccc(Cl)cc1,0,0.23902267,13061 -91078,O=C(NC1CCN(C(=O)Nc2ccccc2Cl)CC1)c1ccccc1,0,0.25245467,12178 -91107,OCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.21195908,15013 -91131,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1C,0,0.09929501,22711 -91138,CCOC(=O)CSC1=NC(=O)/C(=C/c2ccc(Br)cc2)S1,0,0.3153031,8761 -91155,CC1=C(C(=O)OC2CCCC2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.69991124,734 -91189,CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1,0,0.7067236,692 -91190,Cc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1,0,0.2650732,11447 -91195,CC(Cc1c[nH]c2ccccc12)NC(N)=O,0,0.25054532,12304 -91197,COCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.25539288,11993 -91200,O=c1c2ccccc2ncn1Cc1ccc(Cl)cc1,0,0.46134213,4019 -91206,CSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.2757669,10808 -91263,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)c(C)c1,0,0.2659035,11383 -91265,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1,0,0.21294734,14954 -91295,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1,0,0.3883757,5998 -91308,COc1cccc(CNC2CCCc3ccccc32)c1OC,0,0.37971106,6289 -91328,CCn1c(SCC(=O)NCCc2ccccc2)nnc1C(C)C,0,0.16594413,18505 -91349,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O,0,0.16162181,18860 -91355,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccs1,0,0.31955805,8588 -91359,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.27524662,10836 -91370,COc1cccc(CN2CCCCC2C(=O)O)c1,0,0.3134939,8846 -91380,CC(C)c1nc2ccccc2n1CC(O)COC1CCCCC1,0,0.119578145,21703 -91382,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2ccccn2)cc1,0,0.12864265,21176 -91388,COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.18449444,17087 -91390,CC(C)c1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.4710659,3791 -91421,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.43194047,4799 -91441,COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1,0,0.4686037,3848 -91466,O=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1,0,0.5764082,1961 -91484,Fc1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.20116512,15834 -91493,O=c1c2ccccc2nc2ccccn12,0,0.23934282,13048 -91496,CC(Oc1ccccc1)C(=O)N/N=C/c1ccccn1,0,0.5213811,2765 -91532,CCSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.26388747,11512 -91584,C=CC(c1ccccc1)C(C(=O)c1ccccc1)N(C)C,0,0.38168782,6213 -91601,CC(O)C(O)C(O)C(O)/C=N/NC(=O)COc1ccc(Cl)cc1Cl,0,0.31184715,8912 -91603,C(=C/c1ccncc1)\c1ccccc1,0,0.70216936,724 -91634,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3997593,5667 -91658,Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c(Cl)c1,0,0.38936013,5957 -91669,CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.399255,5677 -91676,CC1CC(C)CN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.116757914,21861 -91696,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(OC)cc1OC,0,0.95013654,24 -91697,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1OCC,0,0.9102364,62 -91715,Cc1nn(CCCC(=O)Nc2c(F)cc(F)cc2Br)c(C)c1[N+](=O)[O-],0,0.20417202,15581 -91717,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Br)cc1,0,0.31282923,8867 -91732,CCc1ccccc1NC1Nc2cc(C)nn2S1,0,0.34295344,7624 -91787,COc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)c1,0,0.4249928,4965 -91791,Cc1c(Cl)cccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.373049,6518 -91806,CCN(CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.19111624,16551 -91809,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Br)cc1,0,0.20912951,15231 -91821,O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCN(c3ccccn3)CC2)n1-c1ccccc1F,0,0.48879445,3396 -91842,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.22571425,14005 -91862,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5F)CC4)ccc3n2)CC1,0,0.7844499,327 -91889,CN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,0,0.5146327,2898 -91895,Cc1ccc(C(=O)N2N=C(CC(C)C)CC2(O)C(F)(F)F)o1,0,0.2959632,9704 -91913,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,0,0.22452924,14096 -91918,Cc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccccc2F)C(=O)O1,0,0.62561864,1373 -91951,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccccc1,0,0.17075287,18150 -91953,CCOC(=O)C1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1,0,0.32191047,8491 -91973,COCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.30541453,9211 -91975,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccco2)cc1,0,0.4931743,3308 -92005,O=C(CCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.21202745,15005 -92010,O=C(CCOc1ccccc1)Nc1ccccc1[N+](=O)[O-],0,0.23531741,13339 -92019,Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1,0,0.5884412,1812 -92051,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1Cl,0,0.37772694,6353 -92067,Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2C)cc1,0,0.45552087,4157 -92081,CN(C)NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.30915195,9036 -92086,COC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OC)c1ccccc1)c1ccccc1,0,0.21770665,14609 -92104,CCOC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,0,0.30212823,9378 -92128,CNC(=O)C1CC(=O)N(CCc2ccccc2)C(=Nc2ccc(OC)cc2)S1,0,0.26218557,11599 -92135,COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4C)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.34023494,7738 -92158,Cc1ccc2nsnc2c1NC(=O)c1cncc(Br)c1,0,0.5430261,2430 -92162,CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,0,0.28293985,10409 -92175,CCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1C,0,0.49285913,3312 -92191,COc1ccc(/C(N)=N/OC(=O)c2ccco2)cc1OC,0,0.20193675,15769 -92209,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,0,0.5375614,2517 -92223,CC(C)(C)OC(=O)N/N=C\c1cccnc1,0,0.32005328,8567 -92224,COc1ccc(C/C(N)=N/OC(=O)c2ccc(Cl)cc2)cc1,0,0.27997252,10568 -92232,COC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-],0,0.55314136,2286 -92234,NC(=O)c1cc(N)ccc1N1CCCCC1,0,0.24703392,12555 -92244,Cc1ccc(CC2C(=O)N(c3ccc(C)cc3)C(=O)C2C)cc1,0,0.23130724,13592 -92253,CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.22647811,13946 -92289,C#CC(C)(CC)NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.30656457,9154 -92295,CCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O,0,0.083192706,23253 -92304,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccncc1,0,0.27586013,10803 -92305,C/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccc(C)cc1,0,0.43049738,4833 -92306,CCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2,0,0.20952329,15202 -92315,COc1ccc(/C=C/C(=O)Oc2ccc(C)c(C)c2)cc1OC,0,0.74187094,532 -92319,COc1ccc(CCNC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1OC,0,0.21177685,15029 -92338,COCC(=O)N(c1ccccc1)C(C)C(=O)OC,0,0.18193549,17293 -92360,CCSc1nnc2nc3[nH]c4c(C)cccc4c3nn12,0,0.284597,10325 -92366,O=C(Nc1ccc(Cl)cn1)c1ccccc1[N+](=O)[O-],1,0.44949463,4305 -92388,CC1(/[N+]([O-])=C/c2ccccc2F)CCCCC1=O,0,0.5547903,2257 -92390,CCc1ccc(CC(=S)N2CCOCC2)cc1,0,0.16380636,18680 -92422,Cn1cc(C(=O)NCc2ccc(F)cc2)cn1,0,0.13029236,21078 -92436,CSc1sc(C)cc1C=O,0,0.54253364,2437 -92470,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2ccco2)c(C)c1,0,0.2112813,15062 -92472,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1OC,0,0.32229513,8468 -92476,C=CCN1C(=O)CS/C1=N\N=C\c1cccc([N+](=O)[O-])c1,0,0.30086458,9445 -92480,CCN=C1SC(C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CC,0,0.08476104,23211 -92501,COc1ccccc1C(=O)NNC(=O)C(=O)NC(C)(C)C,0,0.2131641,14938 -92505,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.23810233,13123 -92511,COc1ccc(CCCc2nnc(SCC(=O)NN)o2)cc1,0,0.14672536,19968 -92512,C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Cl)cc1Cl,0,0.33059084,8111 -92514,O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1ccccc1F,0,0.12286844,21513 -92524,CC(C)CCNC(=O)C(=O)Nc1ccccc1,0,0.23652509,13242 -92539,CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.24456748,12709 -92549,Cc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2,0,0.66384596,995 -92569,COC(=O)CC1=NN(c2ccccc2)C(=O)C1,0,0.20953119,15201 -92578,Cc1cccc(Cn2ccc(N)n2)c1,0,0.23751974,13164 -92595,CCn1cnc2cc([N+](=O)[O-])ccc21,0,0.3813799,6227 -92626,Cn1c(=O)cc(OCCCC(=O)NCc2ccc(F)cc2Cl)c2ccccc21,0,0.29087132,9963 -92656,Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2,0,0.620448,1430 -92660,Cc1cc(CNC(=O)COc2ccc(F)cc2F)c2ccccc2n1,0,0.45825154,4077 -92669,CCC(C)NC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,0,0.120620586,21650 -92672,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)oc12,0,0.6020949,1629 -92673,CCc1ccccc1NC(=S)N(CCN1CCOCC1)C1CCN(C(C)=O)CC1,0,0.0983715,22742 -92697,O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccc(Cl)cc1,0,0.34114996,7697 -92738,Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1,0,0.14940342,19780 -92752,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(N)c1-c1ccccc1,0,0.4578836,4088 -92757,CC(=NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.8002674,261 -92765,CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1ccccc1F,0,0.26935643,11187 -92769,COc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.2345448,13395 -92796,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cc(C)cc(C)c3)oc12,0,0.55559474,2246 -92802,CSc1cccc(NC(=S)N2CCCN(Cc3ccccc3F)C2)c1,0,0.2843021,10336 -92816,COc1cccc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1,0,0.5810892,1900 -92821,CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(C)o2)c1,0,0.46270835,3993 -92836,COc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)c(OC)c1,0,0.108398005,22303 -92857,COc1ccc(-n2ccnc2SCC(=O)NCc2ccco2)c(OC)c1,0,0.16142084,18883 -92896,COc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1[N+](=O)[O-],0,0.52798265,2675 -92909,CN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1,0,0.2824037,10434 -92915,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.3943267,5841 -92939,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1,0,0.31084916,8960 -92946,CC1=NNC(=O)C1CCC(=O)N/N=C(\C)c1ccccc1,0,0.25027242,12323 -92979,CCOC(=O)c1c(C)[nH]c(C)c1C=O,0,0.4321584,4791 -92982,CC(C)N(C(=O)Cn1cc(SCC(=O)NCc2ccco2)c2ccccc21)C(C)C,0,0.2643586,11487 -93037,COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1,0,0.36437413,6826 -93098,CCCCN(CCCC)Cc1ccc(C(=O)NN)o1,0,0.29173845,9913 -93109,CCN(CC)C(=O)Cc1cn(C)c2ccccc12,0,0.16505313,18563 -93110,Cc1ccc2nc(-c3cccnc3)c(Nc3ccccc3C)n2c1,0,0.5810132,1902 -93144,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2)c(OC)c1,0,0.22431448,14119 -93175,Cc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1,0,0.09916085,22715 -93178,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCC2(CC1)OCCO2,0,0.14898977,19805 -93190,CS(=O)(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.41928297,5118 -93233,Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1,0,0.076927155,23405 -93237,Cc1ccc(CSCc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.25562328,11974 -93243,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1Cl,0,0.2064407,15435 -93266,COc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)c(OC)c1,0,0.17594573,17749 -93272,Cc1cccc(CSCc2ccc(C(=O)NCC3CCCO3)o2)c1,0,0.17821862,17568 -93280,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2Cl)CC1,0,0.19945101,15939 -93289,COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC,0,0.25268495,12163 -93307,CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1,0,0.28989953,10014 -93313,COc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OC,0,0.14804697,19870 -93350,Cc1c(NC(=S)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.33752513,7827 -93364,CC1=CC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N2O1,0,0.45784357,4090 -93365,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)cc1OC,0,0.22404855,14136 -93367,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3C)C(=N)N2O1,0,0.57741725,1944 -93377,CCC(C)NC(=O)CN1C(=O)C(CC)Sc2ccccc21,0,0.09290107,22948 -93397,O=C(NCCCN1CCN(c2ccccc2F)CC1)Nc1ccccc1[N+](=O)[O-],0,0.2367344,13226 -93426,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,0,0.46021032,4045 -93441,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc(F)cc2)o1,0,0.20826803,15296 -93447,Cc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c(C)c1,0,0.5475674,2368 -93451,COc1ccc(CNC(=O)CSc2cc(=O)n(C)c3ccccc23)cc1,0,0.20630509,15444 -93453,CCOCCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C,0,0.049088694,23730 -93468,CC(C)c1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1,0,0.31500083,8782 -93472,O=C(Nc1cccs1)Nc1ccccc1Br,0,0.26638016,11351 -93484,Cc1ccc(C)c(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c1,0,0.388543,5992 -93501,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccn2)s1,0,0.33260363,8035 -93508,CCc1ccc(CNC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1,0,0.33960694,7756 -93519,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc(OC)c1OC,0,0.2008592,15852 -93553,CCCN1Cc2cccc(C(=O)NC(CC(=O)OCC)c3ccc(OCC)c(OC)c3)c2C1=O,0,0.14546788,20054 -93557,Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1,0,0.5385785,2499 -93568,CCOc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCC,0,0.46590456,3908 -93572,Cc1ccccc1-c1nnc(-c2cccs2)o1,0,0.47590774,3672 -93576,CC(=O)c1ccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)cc1,0,0.13274367,20893 -93632,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1,0,0.1853663,17013 -93647,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1ccccc1F,0,0.23589714,13291 -93673,CCCNc1cc(C)oc(=O)c1C(=O)CC,0,0.24916801,12403 -93678,Cc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1F,0,0.28785777,10142 -93694,CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,0,0.41153777,5331 -93698,COC(=O)c1sccc1NC(=S)Nc1cc(OC)ccc1OC,0,0.36116353,6936 -93700,COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2F)c1C(=O)OC,0,0.19326803,16371 -93703,CCOc1ccccc1NC1=NC2CS(=O)(=O)CC2S1,0,0.1687589,18279 -93709,O=C(O)CCCCn1c(SCc2ccccc2Cl)nc2ccsc2c1=O,0,0.14544405,20056 -93721,COc1cccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1,0,0.60131097,1639 -93722,CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1,1,0.8453227,165 -93736,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1,0,0.1896881,16668 -93742,COC(CNC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OC,0,0.29558685,9722 -93746,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1,0,0.41186437,5317 -93750,CC(=O)NC(=S)NNC(=O)c1ccc(Br)cc1,0,0.48520106,3479 -93759,Clc1ccc(-c2ccn[nH]2)cc1,0,0.33765888,7823 -93777,Cc1cc(=O)nc2c3ccccc3n(CC(=O)Nc3ccccc3Br)n12,0,0.34831643,7402 -93782,Cc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.22429918,14120 -93783,CCOc1ccc(C/C(O)=C2\C(=O)CC(C)(C)CC2=NCC(=O)O)cc1OCC,0,0.2168909,14661 -93795,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.14385372,20159 -93800,COc1ccc(N(C(C)C(=O)NN=C2CCCCCCC2)S(C)(=O)=O)cc1,0,0.2376114,13156 -93801,CCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C,0,0.19492234,16262 -93807,Cc1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.23721072,13192 -93812,COC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.09375063,22922 -93816,NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.48319477,3514 -93842,COc1cc(C2=NOC(C(=O)Nc3cc(C)on3)C2)cc(OC)c1OC,0,0.38881996,5979 -93859,COc1ccccc1CNC(=O)CSc1ccsc1[N+](=O)[O-],0,0.16137093,18887 -93865,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1C,0,0.27158308,11055 -93877,COc1cccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1,0,0.34006765,7744 -93891,COC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.33708087,7842 -93925,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1,0,0.24547881,12638 -93932,CCn1c(=O)c2cc(C(=O)NC(C)C)sc2c2ccccc21,0,0.41965836,5108 -93945,O=C(O)CCN1CC2([N+](=O)[O-])CC=C(OCCO)C([N+](=O)[O-])(C1)C2,1,0.23592092,13288 -93951,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1,1,0.2031554,15677 -93970,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1,0,0.39263898,5883 -94014,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cccc(Cl)c1,0,0.34273994,7631 -94017,CCCN(CCC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.38540792,6097 -94031,COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1,0,0.24303858,12809 -94043,O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1,0,0.37040815,6617 -94085,COc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.17029962,18182 -94089,Cc1cccc(NC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.22648464,13943 -94097,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1,0,0.27312788,10958 -94098,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)C1,0,0.27876234,10638 -94143,CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC,0,0.61358756,1498 -94153,Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccccc1,0,0.34140167,7687 -94160,Cc1cc(C)nc(SCCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.3355097,7909 -94173,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)c1C,0,0.48091313,3564 -94225,CC(Nc1nc2ccccc2n2cnnc12)c1ccccc1,0,0.37880456,6326 -94228,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1,0,0.24970923,12359 -94258,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1Cl,0,0.31333888,8849 -94265,CC(N=C1CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O)C(=O)O,0,0.09256566,22959 -94300,CC(c1ccccc1)N1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.3450994,7531 -94308,COc1ccccc1Nc1nc(Cl)nc(NC(C)(C)C)n1,0,0.48109296,3559 -94343,C=CCN(c1ccccc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.25453758,12046 -94346,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1,0,0.3490729,7355 -94357,Cc1ccc([N+](=O)[O-])cc1NCC(=O)NN,0,0.28960657,10030 -94390,CCCCN(c1ccccc1)S(=O)(=O)c1cccc2cccnc12,0,0.49064353,3359 -94391,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1,0,0.20973733,15184 -94399,COCCCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.28615105,10235 -94413,CCc1ccc(NC(=O)Cn2cccc2)cc1,0,0.123759635,21471 -94426,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1C,0,0.22835977,13806 -94429,Cc1ccc(C)c(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1,0,0.28944436,10040 -94438,S=C(Nc1ccccc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.16535822,18538 -94442,CC1=C(C#N)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.4408008,4549 -94445,CCOC(=O)C1CCN(c2c(NCCC(C)C)c(=O)c2=O)CC1,0,0.2099849,15160 -94455,COc1cccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)c1,0,0.48538607,3473 -94466,COc1ccccc1NC(=O)/C=C\C(=O)O,0,0.35021764,7319 -94470,CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccccc23)C1,0,0.26700872,11322 -94484,COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.20522763,15521 -94490,Cc1ccc(CNC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.2333835,13475 -94500,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1cccs1,0,0.18595384,16985 -94504,COc1ccc(C(=O)NC(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)c(SC)c1,0,0.28810176,10130 -94513,COCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1,0,0.15189338,19608 -94527,Cc1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1,0,0.30236295,9367 -94537,CC1=Nc2cc(C(=O)O)ccc2Sc2c(C)ccc(C)c21,0,0.5786433,1929 -94548,CCCCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.13461018,20795 -94551,COc1cccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1OC,0,0.630764,1316 -94589,CC(N=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1,0,0.75155634,483 -94596,CC(=O)c1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.21414264,14876 -94597,CCc1cccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1,0,0.2838336,10366 -94602,CCOc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.45466557,4179 -94604,Cn1c2ccccc2c2cnn(CC(=O)Nc3ccccc3Br)c(=O)c21,0,0.23310392,13492 -94620,O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3ccsc3c2=O)CC1,0,0.11204674,22102 -94630,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,0,0.19583806,16184 -94637,Cc1cc(C)cc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1,0,0.3788169,6325 -94654,O=C(CSc1ccc(-c2cccs2)nn1)Nc1ccccc1F,0,0.13811274,20557 -94659,COc1cccc(NC(=O)c2ccc(NCCCN3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c1,0,0.24194866,12867 -94672,Cc1ccc(C)c(NC(=S)N(CCN(C)C)C(C)c2ccccn2)c1,0,0.42345244,4998 -94673,Cc1c(Cl)cccc1NC(=S)N(Cc1ccco1)C(C)c1ccccn1,0,0.34213117,7655 -94680,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21,0,0.43190134,4800 -94706,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.6258476,1370 -94709,CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC,0,0.20371594,15618 -94726,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.13039777,21070 -94737,O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1,0,0.6370222,1245 -94762,CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccnc3)cc21,0,0.67462796,913 -94801,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.16676757,18441 -94805,O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.23365945,13458 -94824,COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1,0,0.0955417,22864 -94832,COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)c1,0,0.21735844,14629 -94842,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=N)N21,0,0.18647988,16952 -94868,CCCS(=O)(=O)N1CCC(C(=O)NCCC(C)C)CC1,0,0.17371793,17931 -94886,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.11689433,21853 -94913,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCCC2)c1C,0,0.0982448,22752 -94918,COCCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.3041366,9269 -94930,CCNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.18461521,17083 -94951,Cc1ccc(-n2ncc3c(NNC(=O)c4cccs4)ncnc32)cc1,0,0.5854167,1844 -94974,CC(C)N(C(=O)Cn1cc(SCC(N)=O)c2ccccc21)C(C)C,0,0.11541927,21925 -94991,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.25826886,11826 -95009,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCOC(C)C)ccc2N2CCOCC2)cc1,0,0.22868264,13786 -95023,CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)CC(C)C)nsc2nc1=O,0,0.2915482,9923 -95025,Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1,0,0.36883038,6671 -95042,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(OC)cc2)cc1OCC,0,0.13566527,20727 -95044,CCCS(=O)(=O)N1CCCC(C(=O)NCC(OC)OC)C1,0,0.16002752,18993 -95124,CS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.19884306,15975 -95133,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C)cc(C)c2)CC1,0,0.18072456,17381 -95136,CCc1cccc(N=c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)n2O)c1,0,0.5897479,1795 -95172,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cccc(F)c4F)C3SC2)s1,0,0.07848592,23361 -95174,CCOc1cccc(/C=C/C(=O)O)c1,0,0.4328211,4773 -95176,C=CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc(S(N)(=O)=O)cc1,0,0.3614561,6923 -95194,COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(=O)[nH]2)CC1,0,0.12885018,21170 -95210,CCOc1nc(C)cc(COC)c1C(N)=O,0,0.30500013,9233 -95239,O=C(O)Cc1ccc(NCc2ccccc2Cl)cc1,0,0.26390707,11511 -95248,Cc1cc([N+](=O)[O-])nn1CCCC(=O)O,0,0.24233264,12847 -95257,COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1,0,0.51073444,2971 -95267,COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC,0,0.6228208,1405 -95276,Cc1cc(C)cc(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.30869552,9059 -95365,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2O)o1,0,0.9107406,60 -95372,CC(C)(C)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1,0,0.37796202,6347 -95378,O=C(O)c1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1,0,0.6155955,1476 -95409,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)NC1c1ccc(O)cc1,0,0.4444938,4441 -95412,CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,0,0.24992234,12344 -95415,CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1,0,0.5001463,3155 -95416,NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)cc1,0,0.50433475,3072 -95417,Cc1cccc(C(=O)NNC(=O)/C=C/C(=O)O)c1,0,0.35174313,7265 -95419,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O,0,0.67042327,954 -95426,COCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1,0,0.19610658,16167 -95444,CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O,0,0.7574133,451 -95451,CCc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.22467765,14089 -95461,O=[N+]([O-])c1ccc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2c1,0,0.7030704,713 -95478,Cc1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1,0,0.46480438,3933 -95499,C/C(=N\NC(=O)Cc1ccc(F)cc1)c1ccc(O)cc1,0,0.33947378,7760 -95503,COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1,0,0.12527183,21375 -95551,COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc(OC)c1OC,0,0.25559366,11976 -95568,COc1ccc(OC)c2c1sc(=NC(=O)C1CCCCC1)n2C,0,0.2243524,14115 -95573,NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12,0,0.5417575,2452 -95576,CCOC(=O)N=Nc1c(O)n(CC(=O)OC)c2ccccc12,0,0.2439692,12743 -95578,Cc1cccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.3470079,7452 -95599,CCCOc1ccc(C(CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.22944662,13727 -95604,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C)c(CC)c(=O)[nH]2)s1,0,0.08994827,23052 -95609,CCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.29288062,9854 -95671,CC(NC(=O)C(C)(C)C)C(c1cccs1)N1CCOCC1,0,0.13057563,21058 -95679,CNC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.38318282,6166 -95685,CCCCC(=O)N=c1sc2c(OC)ccc(OC)c2n1C,0,0.2535987,12108 -95695,CCOC(=O)Cn1c(=NC(=O)C(C)C)sc2c(C)cc(C)cc21,0,0.13243888,20921 -95700,O=C(NCCn1ccc2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.39795265,5728 -95706,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3ccc(F)cc3)c2c1,0,0.5410577,2461 -95707,COc1ccc(N2CCN(C(CNC(=O)C(C)(C)C)c3cccnc3)CC2)cc1,0,0.1915277,16524 -95712,COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.49503595,3268 -95725,Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)NC(C)(C)C,0,0.38113502,6237 -95733,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1ccccn1,0,0.22139578,14332 -95751,Cn1c(=NC(=O)C(C)(C)C)sc2cccc(F)c21,0,0.4080464,5414 -95787,CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.41204697,5310 -95808,C=CCn1c(=NC(=O)C2COc3ccccc3O2)sc2cccc(OC)c21,0,0.31627196,8724 -95817,CCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1,0,0.1635881,18709 -95823,Cc1cc2cc(CCNC(=O)C(=O)c3c[nH]c4ccccc34)c(=O)[nH]c2cc1C,0,0.6275724,1346 -95828,CCS(=O)(=O)Nc1ccc(-c2nc3cccnc3s2)cc1,0,0.3990795,5682 -95831,C=CCn1c(O)c(N=NC(=S)Nc2ccccc2F)c2ccccc21,0,0.54110503,2459 -95834,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccco3)cc12,0,0.29414243,9789 -95853,COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.42995685,4841 -95855,COc1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1,0,0.49444795,3284 -95857,CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1,0,0.28990695,10013 -95858,O=S(=O)(NCCc1nnc2ccc(SCc3cccnc3)nn12)c1ccccc1,0,0.20879595,15259 -95883,Cc1ccc2[nH]c3c(=O)n4c(nc3c2c1)SCC4,0,0.48297194,3522 -95888,COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)N1CCOCC1,0,0.09046896,23033 -95905,CCC(=O)NNc1nc2c(C)cccc2s1,0,0.37859324,6335 -95911,COc1ccccc1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.2024523,15735 -95935,CCn1c(=NC(=O)COc2ccccc2)sc2cccc(F)c21,0,0.2737892,10921 -95937,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccs1,0,0.6073248,1570 -95949,CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1,0,0.47539073,3684 -95957,CC(=O)C(Sc1ccc2nnc(-c3cccnc3)n2n1)C(C)=O,0,0.16874354,18280 -95961,CC(C)C(=O)N=c1sc2cccc(F)c2n1C,0,0.3852924,6102 -95962,COC(=O)CSCC(=O)Nc1nnc(-c2cccc(C)c2)s1,0,0.07657368,23415 -95963,COc1ccccc1-c1nnc(NC(=O)C(C)Sc2nncn2C)s1,0,0.27295762,10967 -95973,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.17163049,18084 -95976,COc1cccc(OC)c1C(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.7156455,643 -95980,COc1ccc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc1OC,0,0.49775884,3201 -96004,O=C(CSc1ccc(-c2ccncc2)nn1)c1ccccc1,0,0.17636454,17716 -96008,Cc1ccc(NC(=O)c2snnc2C)cc1Cl,0,0.434695,4723 -96018,Clc1cccc(CSc2ccc(-c3ccco3)nn2)c1,0,0.2091115,15233 -96024,COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.103046246,22556 -96034,CN(C)c1cncc(C(=O)O)c1,0,0.13401096,20833 -96039,COc1ccc(NC(=O)CSc2ccccc2)c([N+](=O)[O-])c1,0,0.3004419,9475 -96044,Cc1ccc(C2NCCS2)cc1,0,0.2844834,10330 -96051,Cc1cc(C)c2sc(N)nc2c1,0,0.32434687,8374 -96055,CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.15814999,19137 -96084,COc1cccc(C(=O)Nc2cc(C)on2)c1OC,0,0.28922382,10057 -96088,Cc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1,0,0.3994977,5671 -96107,CC(=O)Nc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1,0,0.19035429,16618 -96130,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1,0,0.19962107,15924 -96147,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16881518,18275 -96160,O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1,0,0.1578452,19162 -96164,Cc1ccc(SCCC(=O)Nc2cc(C)on2)cc1,0,0.19057697,16595 -96165,Clc1cccc(NCc2nnc3n2CCCCC3)c1,0,0.1979165,16036 -96185,Brc1ccc(C2NCCS2)cc1,0,0.29372716,9805 -96214,Clc1ccc(CSc2ccc(-c3cccnc3)nn2)cc1,0,0.21798317,14589 -96232,COc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1OC,0,0.3316967,8070 -96257,Cn1c(N)c(S(=O)(=O)NCc2ccccc2Cl)c(=O)n(C)c1=O,0,0.21836957,14562 -96266,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCn1ccnc1,0,0.23747407,13174 -96302,Fc1ccc2nc(N3CCCC3)sc2c1,0,0.32233235,8465 -96305,COc1ccc2nc(Nc3ccccc3OC)sc2c1,0,0.72537065,590 -96316,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)s1,0,0.44053632,4558 -96323,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.6547558,1078 -96357,CCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,0,0.3857049,6088 -96374,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)C(=O)C1=O,0,0.24946375,12376 -96377,O=C(NCCCn1ccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.12737554,21265 -96383,FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23773918,13146 -96405,CCCCc1nc(SCCOC)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16160004,18862 -96419,NC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.7472655,505 -96425,Cc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.39758268,5740 -96441,CNc1cncc(C(=O)O)c1,0,0.11737341,21827 -96464,CC(C)(C)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.2572828,11877 -96487,CCCNC(=O)CSc1nccn1Cc1ccc(OC)cc1,0,0.13559197,20729 -96505,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc21,0,0.3918045,5902 -96548,O=[N+]([O-])c1cccc(-c2ccc(SCc3ccccn3)nn2)c1,0,0.2958676,9706 -96556,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(OC)cc3)nn2)CC1,0,0.12310707,21505 -96588,Cc1cccc(N=C2CSC(=O)N2)c1,0,0.3233204,8422 -96597,COCCCNC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O,0,0.38327846,6160 -96604,COc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1,0,0.6926301,784 -96626,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17675212,17689 -96627,CCSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1OC,0,0.20093174,15848 -96634,COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2Cc2ccccc2)cc1,0,0.18149151,17332 -96637,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1Cl,0,0.20627084,15447 -96659,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.24332935,12786 -96672,CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1,0,0.51151603,2954 -96677,O=C(NCc1ccccc1Cl)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.14664106,19975 -96698,COc1ccccc1-c1ccc(SCc2ccc([N+](=O)[O-])cc2)nn1,0,0.21759187,14614 -96715,CCOP(=O)(OCC)c1nc(-c2ccc(F)cc2)oc1NCc1ccccc1,0,0.6147637,1487 -96773,Fc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.18931854,16702 -96779,Cc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]c1=O,0,0.064939916,23601 -96792,COc1ccc(N2CCN(C(CNC(C)=O)c3ccco3)CC2)cc1,0,0.16366114,18701 -96797,COc1ccc2nc(Nc3ccccc3)sc2c1,0,0.6080842,1563 -96813,N#CC(C#N)=Cc1cccnc1,0,0.45752114,4101 -96814,Cc1nnc(SCC(=O)c2ccc(Br)cc2)s1,0,0.19327722,16370 -96827,Cc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.25953192,11743 -96831,COc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.16434455,18624 -96837,Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)o2)cc1,0,0.3410976,7700 -96854,NC(=S)N/N=C/c1cccc(Br)c1,0,0.6594628,1040 -96876,Cc1ccc(CSC2=NCCN2C(=O)C(C)Oc2ccccc2)cc1,0,0.29773217,9615 -96891,Cn1c(N)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.18291645,17206 -96892,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.3350199,7928 -96896,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1,0,0.6198839,1435 -96909,O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.2121984,14995 -96929,Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCCCOC(C)C)nn23)cc1,0,0.18649182,16950 -96947,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(O)cc1,0,0.6872077,815 -96989,COc1ccc(-c2ccc(SCC(=O)c3ccc(F)cc3)nn2)cc1OC,0,0.20329364,15665 -97005,NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.23275144,13514 -97029,Cn1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c1=O,0,0.4872996,3436 -97077,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)NCC1CCCO1,0,0.13758928,20589 -97098,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1,0,0.44614485,4389 -97100,O=C(NNc1nc2c(F)cccc2s1)c1ccc(F)cc1,0,0.621623,1418 -97126,CC(NC(=S)Nc1cccc(F)c1)C(c1cccs1)N1CCOCC1,0,0.12816104,21207 -97151,COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC,0,0.33516538,7922 -97159,O=C(NNc1nc2c(F)cc(F)cc2s1)C1=COCCO1,0,0.5133957,2913 -97189,N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31851894,8634 -97195,COC(=O)c1c(-c2ccccc2Cl)noc1/C=C/N(C)C,0,0.27517784,10842 -97196,Cc1ccc(CS(=O)(=O)c2nsc(C)c2C#N)cc1,0,0.4979239,3197 -97220,CC(C)(C)c1[nH]ncc1[N+](=O)[O-],0,0.36947554,6651 -97229,CN(C)C(=O)Nc1ccccc1CC[N+](=O)[O-],0,0.26896444,11204 -97251,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1,0,0.27153274,11061 -97257,CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.15849924,19106 -97259,CCCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,1,0.53662974,2537 -97260,C=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,0,0.59604996,1715 -97311,CCCCC(=O)Nc1ccccc1N1CCOCC1,0,0.22527426,14043 -97332,CNC(=O)CSc1cnc2ccccc2n1,0,0.18224908,17267 -97357,CN(C)c1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1,0,0.23497638,13366 -97360,Cc1nc(C(=O)N(C)C)nn1-c1ccc([N+](=O)[O-])cc1,0,0.21165775,15035 -97373,COc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.2207338,14392 -97406,CO/N=C/CC(=O)c1cnc(-c2ccc(Cl)cc2)s1,0,0.49810427,3191 -97425,CCOC(=O)c1cnc2nc(SC)nn2c1N,0,0.2774612,10710 -97426,O=[N+]([O-])c1ccccc1Oc1cnc2ccccc2n1,0,0.53762805,2514 -97429,CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,0,0.45562765,4154 -97430,NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1,0,0.61505216,1482 -97435,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC,0,0.09027655,23039 -97438,Cn1nc(/C=C/c2ccccc2)ccc1=O,0,0.55997354,2177 -97439,Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1,0,0.47943813,3592 -97466,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(=O)[nH]1,0,0.50268435,3108 -97468,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1,0,0.19348674,16350 -97482,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,0,0.5744683,1988 -97486,Cc1ccc(-n2cc(C(=O)O)c(=O)cc2C)c(C)c1,0,0.12136469,21599 -97491,CC1=NN(c2ccc(Cl)cc2)C(=O)C1,0,0.28418198,10345 -97501,Cc1cc(C(=O)N/N=C/c2cccs2)n[nH]1,0,0.38575062,6086 -97509,CC1=C(C#N)C(c2ccccc2O)C(C#N)=C(C)N1,0,0.7064409,695 -97526,CN(O)/C=C/C(=O)c1ccc(Br)cc1,0,0.59601986,1716 -97542,COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.4252306,4953 -97559,CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.1312333,21013 -97567,CCOC(=O)n1c(=O)n(Cc2ccccc2C)c2ccccc21,0,0.21115099,15070 -97577,Cc1cc(C)n(C(=O)/C(C#N)=C/N(C)C)n1,0,0.36536703,6783 -97599,COc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.06648889,23585 -97607,O=S(=O)(NCc1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.30497926,9235 -97609,CCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.17386511,17917 -97615,COC(=O)/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O,0,0.62191767,1413 -97623,CCOC(=O)n1c(=O)n(Cc2cccc(C)c2)c2ccccc21,0,0.20258823,15722 -97629,C=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.21728876,14633 -97664,N#CC(c1ccccc1)N1CCOCC1,0,0.23825164,13108 -97685,CC(=O)OC(C(=O)NCCN1CCOCC1)c1c(F)cccc1F,0,0.06208864,23637 -97690,Cc1cccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)c1,0,0.29463458,9765 -97734,C=CCNC(=S)Nc1ccc2nc(C)oc2c1,0,0.29497382,9750 -97737,CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C,0,0.36277607,6871 -97757,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCc1ccco1,0,0.16457765,18601 -97766,COc1ccc(-c2nnnn2-c2ccc(F)cc2F)cc1,0,0.5581384,2194 -97776,NC(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.35193953,7260 -97791,Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1[N+](=O)[O-],0,0.5420689,2446 -97793,CN(C)c1ccnc(Nc2ccccc2)c1C#N,0,0.4368437,4655 -97796,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.1898212,16659 -97797,COc1ccc(OC)c(N/C=C/C(=C(C#N)C#N)N(C)C)c1,0,0.5251256,2714 -97799,CNc1ncc(C(=O)c2ccc(F)cc2)s1,0,0.20371047,15619 -97813,Cc1occc(=O)c1OCc1c(F)cccc1Cl,0,0.2647961,11466 -97828,CC(C(=O)NN=C(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.44731194,4354 -97852,COc1cc2ncnc(NCc3ccccc3Cl)c2cc1OC,0,0.51919204,2805 -97860,Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)C(C)(C)C,0,0.20852076,15282 -97861,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1,0,0.3750385,6443 -97883,COC(=O)N/N=C/c1cc(Br)ccc1O,0,0.81945646,218 -97914,CC(C)(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21,0,0.29065502,9978 -97952,CCOC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.29132763,9936 -97960,Cn1c(CN2CCOCC2)nnc1SCc1cccc(F)c1,0,0.09583164,22841 -97969,Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.58773494,1818 -97973,C=CCN1N=C(/C=C/c2ccccc2)CCC1=O,0,0.3187678,8626 -98031,Cn1c(-c2sccc2OCc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.38203725,6203 -98066,COCCCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O,0,0.23195805,13555 -98067,COc1cnc(-c2ccccn2)nc1Sc1ccc(F)cc1,0,0.7528467,475 -98070,COc1ccc(N2CC(C)(C)C2=O)cc1,0,0.23071903,13633 -98073,COc1ccc(CCN2C(=O)CC(C(C)c3ccccc3)C2=O)cc1OC,0,0.3475071,7434 -98075,CC1(C)CN(c2cccc(Br)c2)C1=O,0,0.21274227,14967 -98081,CCOC(=O)c1cnc(N)nc1C(F)(F)F,0,0.25403938,12087 -98112,Cc1cc(C(C)(C)C)oc1C(=O)OCC(=O)NC1CCCCC1,0,0.12066223,21646 -98122,Cc1ccc(NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1,0,0.19622111,16158 -98140,CCOC(=O)CSc1n[nH]c(NC(=O)CC)n1,0,0.1658815,18511 -98153,Cc1ccn2cc(CC(=O)O)nc2c1,0,0.16788231,18347 -98155,O=C(CCCOc1ccccc1)Nc1ccc(Cl)cn1,0,0.35311845,7210 -98166,CSc1nnc(N)n1C(=O)Nc1ccc(Cl)cc1,0,0.14935482,19784 -98167,Cc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1,0,0.18476224,17069 -98175,O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1,0,0.44587654,4397 -98178,CCOC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1,0,0.24066487,12959 -98183,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.20587702,15475 -98197,COc1ccc(N2CCN(c3ccc(Cl)nn3)CC2)cc1,0,0.19529682,16233 -98209,O=C(CS(=O)c1ccc(F)cc1)Nc1ccccc1Cl,0,0.16019364,18982 -98213,O=Cc1cnc(N2CCN(c3ccccc3)CC2)s1,0,0.2361545,13272 -98223,O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1ccc2c(c1)OCCO2,0,0.11637399,21879 -98277,Cc1cc(-c2sccc2Br)nc(-n2cccc2)n1,0,0.49646574,3242 -98281,CCN(CC)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1,0,0.15581514,19324 -98288,COc1ccc(-c2ccc3ccccc3n2)cc1,0,0.65656984,1061 -98291,CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,0,0.402514,5568 -98292,NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.3185499,8632 -98308,CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3403442,7731 -98313,COc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1,0,0.5463165,2384 -98322,CC1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C(N)=O)C1,0,0.22225639,14270 -98323,Cc1ccc2nc(C)cc(Cl)c2c1,0,0.56864834,2049 -98336,CN(C)c1nc(-c2cccnc2)nc(-c2ccc(Cl)cc2)c1C#N,0,0.6875354,814 -98343,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cncn1,0,0.43443465,4730 -98355,COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC,0,0.26727504,11310 -98405,COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N,0,0.39429215,5842 -98411,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)OC,0,0.24319012,12797 -98424,CN(C)/C=C(/C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.55370015,2280 -98426,Cc1cc(C)n(-c2ncc(C#N)cn2)n1,0,0.102434345,22586 -98445,NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.34121248,7694 -98447,Cc1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1C,0,0.5557374,2243 -98459,Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C=O,0,0.58867,1808 -98471,C=CCN(CC=C)C(=O)C(=O)c1ccn(-c2c(C)csc2C(=O)OC)c1,0,0.20259063,15721 -98480,COc1ccc(NC(=S)NC(=O)c2csnn2)cc1,0,0.4302223,4835 -98490,COc1ccc(N2C(=O)/C(=C/N(C)C)NC2=S)cc1,0,0.39864156,5701 -98504,COc1ccnc(Oc2ccc(F)cc2)c1C#N,0,0.47771013,3639 -98511,CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1,0,0.23706946,13205 -98519,Cc1cccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)c1,0,0.6015524,1637 -98568,COC(=O)c1cc(C#N)c(OC)nc1C,0,0.3303892,8120 -98572,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1,0,0.59642255,1711 -98581,C=CCN1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.35932362,7002 -98593,O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCOCC1,0,0.31009188,8988 -98625,N#CCO/N=C/C(=O)Nc1ccc(F)cc1F,0,0.42849207,4877 -98635,Nc1nc(N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,0,0.2831065,10400 -98667,CCn1c(N)c(Br)c(=O)[nH]c1=O,0,0.204897,15542 -98695,Cc1ccccc1C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1,0,0.4275307,4906 -98704,Cn1cc(C(=O)N2CCOCC2)c2ccccc21,0,0.091013476,23016 -98713,COc1cnc(SC(C)C)[nH]c1=O,0,0.23640254,13249 -98744,COC(=O)c1oc(-c2ccc(Cl)cc2)nc1C,0,0.18690148,16922 -98754,CC(=O)N(C(C)=O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.30690664,9145 -98758,CN(C)/C=N/c1c(C#N)cnn1C,0,0.30301866,9335 -98766,CCOC(=O)CN=C/C(C(C)=O)=C(/C)O,0,0.28200045,10449 -98789,CCOC(=O)CN1C(=O)CCSc2ccc(Cl)cc21,0,0.1549527,19401 -98798,N#Cc1c(N)nc2c(c1N)CC(C(F)(F)F)O2,0,0.47913316,3601 -98803,CCOC(=O)CN1C(=O)CS/C1=N\n1cnnc1,0,0.16335247,18732 -98811,COc1ccccc1CNc1ncnc2cc(Cl)ccc12,0,0.5170413,2844 -98812,O=C1CCCc2ccccc2N1Cc1cccc(F)c1,0,0.23293759,13504 -98825,C=CCNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1,0,0.15646407,19282 -98831,C/C(=N\O)c1ncc(C(F)(F)F)cc1Cl,0,0.14890628,19808 -98832,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)c1C,0,0.19963834,15922 -98852,Cc1ccc(NC(=O)Cn2nnc3ccccc32)c(C)c1,0,0.251114,12256 -98870,Cc1nc2c(S(=O)(=O)c3ccccc3)cnn2c(C)c1C,0,0.44326255,4481 -98874,COC(=O)c1oc(-c2ccccc2)nc1C,0,0.102444045,22585 -98875,Oc1ccccc1CNc1ccc2c(c1)OCCO2,0,0.41116664,5337 -98888,COC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N,0,0.324301,8376 -98903,COC(=O)c1ccccc1N1CCS(=O)(=O)CC1,0,0.22984193,13693 -98958,Cc1cc(-c2ccc(Br)s2)nc(-n2cccc2)n1,0,0.47954676,3590 -98970,Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1,0,0.20926355,15223 -99019,Cc1ccc(S(=O)(=O)CC(O)COc2ccc(C#N)cc2)cc1,0,0.33802792,7813 -99032,Cc1ccc(NC(=O)OCc2cncs2)cc1,0,0.3180293,8657 -99038,CC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1,0,0.12445158,21433 -99059,O=C(O)CNc1ncccc1[N+](=O)[O-],0,0.22538714,14029 -99060,Brc1cccc(/C=N/Nc2nn[nH]n2)c1,0,0.30449858,9252 -99062,Cc1nn(C)c(Cl)c1/C=C/C(=O)O,0,0.44453064,4438 -99068,CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1,0,0.2900587,10005 -99074,COc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(C)nc23)cc1,0,0.5640715,2119 -99091,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1,0,0.3703257,6621 -99108,CCCN1CC(O)=C(C#N)C1=O,0,0.21266875,14970 -99156,COC(=O)c1ccccc1OS(=O)(=O)N(C)C,0,0.24747244,12520 -99171,CCOC(=O)c1cnc2c(cnn2C)c1Cl,0,0.27961686,10588 -99172,CN1CCN(c2ccc3nccnc3c2)CC1,0,0.16746596,18387 -99188,O=C(O)c1ccccc1-c1csc(-c2ccccc2)n1,0,0.20937246,15215 -99196,Cc1ccc(NC(=O)N2CCSc3ccccc32)cc1,0,0.41995013,5095 -99204,CN(C)c1nnc(-c2ccc(Cl)cc2)o1,0,0.24512337,12665 -99205,O=C(CN1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-],0,0.28146866,10489 -99224,Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,0,0.3485889,7383 -99236,N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1,0,0.50075436,3144 -99239,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,0,0.11935281,21715 -99246,COc1ccccc1C(=O)NNC(=O)c1sccc1-n1cccc1,0,0.31498918,8783 -99256,CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1,0,0.37738726,6364 -99267,CN1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.28390837,10359 -99322,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(OC)cc1,0,0.15207985,19593 -99329,Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-],0,0.2471144,12550 -99333,COc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.19841789,16005 -99347,CNc1c([N+](=O)[O-])cnn1-c1cccc(Cl)n1,0,0.33099088,8096 -99348,C=CCNC(=O)c1cc2c(=O)c3ccccc3oc2nc1C,0,0.22948717,13719 -99358,Cc1cc(C)nc(NC(=O)c2csnn2)c1,0,0.342879,7628 -99370,CCN=C(NCC)SC1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.26069286,11682 -99382,COc1ccc(N/C=C/c2nc(SC)nnc2C)cc1,1,0.47397754,3711 -99385,CCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1,0,0.4357292,4690 -99386,Clc1ccc(Nc2ncn[nH]2)c(Cl)c1,0,0.40474495,5504 -99399,COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N,0,0.31222883,8893 -99425,COc1cccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)c1,0,0.4676091,3865 -99428,C=CC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl,0,0.3077762,9103 -99434,C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O,0,0.32881021,8186 -99445,O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.222005,14295 -99453,Cc1nc(S(=O)(=O)Cc2ccccc2Cl)nc2c1CCC2,0,0.43761587,4630 -99462,C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O,0,0.288705,10089 -99487,CC(C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.4725968,3748 -99498,COc1ccc(C2=CC(=O)N(Nc3ccccc3)C2=O)cc1,1,0.5582441,2192 -99506,Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)NC(C)(C)C,0,0.33562988,7902 -99510,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,1,0.8004396,260 -99519,COc1ccc(/C(=C/Nc2cccc(Br)c2)C(C)=O)cc1OC,0,0.42457426,4974 -99525,CCO/N=C1\C(=O)N(c2ccccc2)c2ccccc21,0,0.49865335,3180 -99530,CO/N=C/C(=N\Nc1cc(OC)cc(OC)c1)C(=O)c1ccccc1,0,0.7801291,346 -99535,COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.6140026,1493 -99543,Cc1ccc(C(=O)Nc2ccnc(-c3ccncc3)n2)cc1,0,0.421242,5059 -99548,Cc1cc(N2CCCC2)nc2c(C)cccc12,0,0.4942673,3287 -99574,Cc1ccccc1NC(=O)c1ccc2snnc2c1,0,0.31237116,8887 -99594,O=C(O)CSCC(=O)NCc1ccccc1Cl,0,0.031743642,23765 -99605,O=C(O)CC(NC(=O)C(F)(F)F)c1ccc2c(c1)OCO2,0,0.11938303,21713 -99612,Cc1cc(C(=O)O)cc(Br)c1N,0,0.19203466,16487 -99662,COc1cccc(C(=O)NCCSc2ccc(F)cc2)c1,0,0.19636205,16143 -99669,CCn1c(=O)cc(C(F)(F)F)[nH]c1=S,0,0.20191458,15772 -99671,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,0,0.21429709,14865 -99681,Cc1noc2ncnc(Oc3ccc(C(C)(C)C)cc3)c12,0,0.44261652,4506 -99689,COCc1cc(=O)[nH]c(-c2ccccc2)n1,0,0.27283084,10980 -99692,Cc1ccccc1C(=O)NC=C1C(=O)OC(C)(C)OC1=O,0,0.44471002,4436 -99699,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.22153383,14321 -99733,CC(C)Sc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.23437668,13409 -99751,COc1ccc(-c2cnc3ncnn3c2N)cc1,0,0.5336596,2580 -99764,CNc1c([N+](=O)[O-])cnn1-c1ccccn1,0,0.21238077,14987 -99766,Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1OC(=O)N(C)C,0,0.28903678,10071 -99770,C/C(CCS(=O)(=O)c1ccccc1)=N/O,0,0.40922633,5379 -99772,CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1,0,0.59749424,1698 -99793,Cc1cc(O)ccc1N=Cc1c(C(F)(F)F)[nH][nH]c1=O,0,0.3107383,8962 -99809,CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1,0,0.14812079,19863 -99840,COC(=O)c1ccncc1C(=O)Nc1ccc(OC)cc1,0,0.25934547,11754 -99843,O=C(O)CS(=O)CC(=O)NCc1cccc(C(F)(F)F)c1,0,0.17137554,18100 -99868,CCCNC(=O)CCn1c(=S)oc2ccccc21,0,0.13201371,20957 -99869,CCOc1ccc2ncc(C(=O)c3ccc(OC)cc3)c(N3CCN(CC)CC3)c2c1,0,0.3036451,9296 -99871,CSc1ncc(C(C)=O)c(C)n1,0,0.25416186,12076 -99879,C=CCNCC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC,0,0.17180336,18068 -99894,CC1NC(=O)N(C)[C@@H]2NC(=O)N(C)C(c3ccc([N+](=O)[O-])cc3)[C@@H]12,0,0.17594725,17748 -99914,O=C(Cn1cncn1)NCc1cccc(C(F)(F)F)c1,0,0.20497543,15534 -99918,CCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.24279438,12821 -99924,CN(C)C(=O)c1cc2cc(Br)ccc2s1,0,0.30885237,9047 -99933,COC(=O)C(Cc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.19845928,16002 -99938,N#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.21545912,14774 -99947,CCn1ncc(N(C)N)c(Cl)c1=O,0,0.7911035,304 -99956,O=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1,0,0.21977578,14465 -99962,CSc1nc(C)c2c(n1)N(c1ccc(O)cc1)CC2,0,0.5460148,2386 -99990,CC(C)(C)c1nnc2cccc(Cl)n12,0,0.15215015,19587 -99994,COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1,0,0.606563,1577 -99999,Cc1cc(C)c(Cn2ncn(-c3ccc(Br)cc3)c2=O)c(C)c1,0,0.443172,4487 -100026,Cc1ccc(Cn2c(O)c(N=O)c3ccccc32)cc1,0,0.56341034,2131 -100030,O=C(O)CSCC(=O)NCc1cccc(C(F)(F)F)c1,0,0.031872667,23764 -100045,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(OC)cc1,0,0.23298046,13498 -100053,CNC(=O)c1sc(-c2ccccn2)nc1C,0,0.3211028,8525 -100059,Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1,1,0.55215347,2300 -100073,CCOC(=O)Cn1c(=O)cc(C)c2cccc(C)c21,0,0.26390857,11510 -100080,CCOC(=O)Cn1nc(C)n(-c2ccc(Br)cc2)c1=O,0,0.1556579,19337 -100085,O=C(O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.15478978,19409 -100088,CCOC(=O)CN1N=C(/C=C/c2ccc(OCC)cc2)CCC1=O,0,0.44119537,4538 -100091,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2C)c(Cl)n1,0,0.6176858,1451 -100114,CN(C)/C=C(\C=O)c1ccc(Cl)cc1Cl,0,0.33149555,8080 -100118,COc1cccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)c1,0,0.6040795,1609 -100132,O=C(Nc1nc2ccc(F)cc2s1)c1cccs1,0,0.4612698,4023 -100133,CNC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O,0,0.26072454,11679 -100141,Cc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.40573913,5478 -100150,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(Cl)cc1,0,0.2839347,10357 -100151,Cc1cccc(N2CCN(C(c3ccncc3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.29909095,9550 -100161,COc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.3622832,6892 -100182,CN(C)/C=N/c1ncc(C(=O)OC(C)(C)C)s1,0,0.34718975,7447 -100194,COc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,0,0.45530605,4164 -100220,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1,0,0.21517828,14792 -100239,O=C(CSc1nncn1-c1ccccn1)Nc1cccc(Cl)c1,0,0.2617322,11625 -100272,O=C(CCl)N(Cc1ccccc1)c1ccccc1,1,0.8715964,118 -100275,O=C(Nc1cccn2ncnc12)C(F)(F)F,0,0.32662806,8281 -100282,CC(Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1,0,0.41728988,5161 -100306,Cc1ccc(NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.710741,675 -100307,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(Cl)c1,0,0.27084872,11105 -100332,COc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1Cl,0,0.23866107,13084 -100338,CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1,0,0.23878492,13079 -100347,CCCC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl,0,0.18636984,16959 -100359,O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(F)cc1,0,0.54924744,2347 -100362,CNC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,0,0.53312826,2595 -100377,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccc(C(N)=O)cc1,0,0.74221736,528 -100453,C=CCn1cccc(C(=O)Nc2cc(OC)ccc2OC)c1=O,0,0.26534432,11429 -100462,COc1ccc(COC(=O)Nc2cn(C)nc2C(F)(F)F)cc1,0,0.2923262,9885 -100473,O=S(=O)(c1ccc(Cl)cc1Cl)n1ccc2cccnc21,0,0.53553206,2556 -100479,CCOC(=O)CN1CCS(=O)(=O)CC1,0,0.211056,15080 -100481,CN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1[N+](=O)[O-],0,0.28466225,10320 -100486,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1,0,0.36273932,6872 -100495,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Br,0,0.37877703,6327 -100510,NC(=O)CNc1ncc(C(F)(F)F)cc1Cl,0,0.12700795,21283 -100513,C=C(C)CNC(=S)NNC(=O)c1ccncc1,0,0.32608026,8302 -100516,C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O,0,0.5750744,1981 -100539,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc2cc[nH]c12,0,0.6281266,1342 -100564,O=C(Cc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.42366195,4992 -100576,O=C(Nc1cc2ccccc2oc1=O)c1ccccc1,0,0.5256647,2703 -100587,O=C(NCc1cccnc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.21316554,14937 -100595,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0,0.5509868,2318 -100599,Cc1occc1C(=O)NNC(=O)c1cccc(F)c1,0,0.27170652,11047 -100624,O=C1N/C(=N/N=C/c2ccco2)SC1Cc1ccccc1,0,0.3558361,7126 -100638,CC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.3748659,6449 -100653,Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3cccc(Cl)c3C)nc1n2CC(=O)O,0,0.29567176,9719 -100678,Cc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1,0,0.51499164,2890 -100687,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2201707,14436 -100696,COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCc2ccccc2)cc1,0,0.34650353,7466 -100712,COc1ccc(C2CC2/C(=N/O)c2ccccc2)cc1,0,0.27525043,10835 -100730,O=S1(=O)CCN(C(CO)c2ccccc2)CC1,0,0.2030806,15681 -100734,CCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl,0,0.37903935,6312 -100755,CCCSc1nc2ccsc2c(=O)n1CC,0,0.14585598,20024 -100769,Cc1nn(C)c(C(=O)NN)c1Cl,0,0.3882665,6002 -100770,COc1ccccc1CN=C1Nc2ccccc2CS1,0,0.40823886,5411 -100771,Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,0,0.28003344,10565 -100785,COc1cccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.3636039,6845 -100791,CC(C)(C)C(=O)COc1ccccc1[N+](=O)[O-],0,0.30299732,9339 -100845,CCN(C(C)=O)c1ccc(Oc2nc(OC)cc(OC)n2)cc1,0,0.4007333,5629 -100852,CCO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1,0,0.7752363,361 -100861,Cn1cnnc1SCC(=O)c1ccc(O)c(O)c1,0,0.15735337,19212 -100868,O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.7267239,585 -100876,COC(=O)c1cnc(SCc2ccc(C)cc2)n1C,0,0.1777467,17604 -100891,CC(=O)c1cc(N2CCC(C(=O)O)CC2)ccc1[N+](=O)[O-],0,0.22781165,13857 -100897,CC(=O)OCC1(C)CN(c2ccccc2)NC1=O,0,0.1349685,20766 -100903,Nc1ccc(C(CC(=O)O)n2cccc2)cc1,0,0.2138322,14897 -100909,O=S(=O)(N/N=C/c1ccccc1F)c1ccccc1,0,0.23717918,13195 -100934,O=C(O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O,0,0.09569016,22852 -100967,NC(=O)COc1ccc(-c2noc(COc3ccccc3[N+](=O)[O-])n2)cc1,0,0.1759618,17746 -100976,Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1,0,0.52381516,2727 -100987,S=c1nc(-c2ccccc2)[nH]c2ccccc12,0,0.60596424,1587 -100999,O=C(Nc1nn[nH]n1)c1cccc([N+](=O)[O-])c1,0,0.25215134,12199 -101003,CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.2307531,13630 -101005,CCOC(=O)C(C)Sc1nc(=O)n2cc(C)ccc2n1,0,0.2559431,11952 -101012,FC(F)(F)c1nc(NCC2CCCO2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.18892469,16735 -101017,CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1,0,0.55177057,2305 -101042,NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1,0,0.32799765,8228 -101044,CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1,0,0.18311436,17190 -101046,Nn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O,0,0.4635285,3971 -101049,Cc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1,0,0.4054492,5489 -101056,CCN(CC)CC1(O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.35262868,7231 -101081,O=S1(=O)CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.23318473,13487 -101096,Cc1nn(C)c(=O)n1-c1ccccc1,0,0.27412,10891 -101101,Cc1ccsc1C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.5558198,2239 -101118,CCn1c(CSCc2c(Cl)cccc2Cl)n[nH]c1=S,0,0.3432852,7606 -101121,Cc1cc(N2CCOCC2)nc(C(C)C)n1,0,0.3293405,8167 -101139,COC(=O)/C=C/c1ccc(-n2cncn2)cc1,0,0.494275,3286 -101140,CC1(C)CC(=O)c2ccc(O)cc2O1,0,0.23447937,13399 -101169,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)c1c(ccc3ncccc13)N2,0,0.90449524,69 -101170,O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl,0,0.3006694,9463 -101174,Cc1ccc(OC/C(=N\O)C(C)(C)C)c([N+](=O)[O-])c1,0,0.24387705,12749 -101177,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.31241706,8886 -101185,Cc1ccc(C(=O)Cn2cccn2)cc1,0,0.28300095,10407 -101189,Cc1ccc(NC(=O)C(=O)NNC(=O)c2cccs2)cc1,0,0.2920141,9900 -101209,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1,0,0.31709784,8696 -101234,O=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.16419573,18644 -101254,C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1,0,0.79566884,283 -101268,Cc1ccccc1CN1CCSc2sccc2C1=O,0,0.25882754,11789 -101269,OC1/C(=C/c2ccccc2F)N2CCC1CC2,0,0.2589397,11777 -101292,CC(C)(C)C(=O)Nc1ncccc1C(O)c1cccc(C(F)(F)F)c1,0,0.3423551,7643 -101298,Cn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.26233953,11590 -101313,CCOC(=O)Cn1nc(C)n(-c2ccc(Cl)cc2)c1=O,0,0.16675758,18442 -101332,CN(C)/C=C/C(=O)c1ccc(-n2cccc2)cc1,0,0.56078446,2168 -101350,Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12,0,0.31639528,8721 -101353,Nc1ccc2c(c1)COC2=O,0,0.33009905,8139 -101417,CC(=O)c1sc(-c2ccccc2)nc1C,0,0.30233952,9370 -101438,O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(F)cc2)CC1,0,0.13343266,20863 -101463,Oc1c(Br)cc(Br)cc1CNc1ccc(F)cc1,0,0.4881923,3416 -101507,COc1ccc(S(=O)(=O)CC2(O)CCN(C(=O)C(C)(C)C)CC2)cc1,0,0.30194125,9388 -101548,O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1,0,0.55583143,2238 -101556,OCCOCCOc1ccc(-c2nn[nH]n2)cc1,0,0.124714136,21412 -101577,Cc1ccc(-c2nc3ccccc3c(C(=O)O)c2CC(=O)O)cc1,0,0.40393925,5526 -101586,Cc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,0,0.21671264,14675 -101592,Cc1cc(-c2ccc(Br)cc2)n[nH]1,0,0.35893118,7015 -101607,O=c1/c(=C\c2ccc(F)cc2)sc2n1CCCN=2,0,0.33896136,7776 -101612,CC(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1,0,0.4628539,3990 -101619,CC1=CC(=O)OC2CC3OC4C[C@@H](C)C5OC6CC7O[C@]8(C)C/C=C\C9OC%10CC%11OC(CC(C)CO)CC(O)[C@]%11(C)OC%10CC9OC8C[C@]7(C)O[C@]6(C)CCC5OC4C[C@]3(C)OC12,0,0.5578158,2199 -101622,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1,0,0.27182314,11037 -101666,Cn1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F,0,0.35547888,7140 -101727,N#CCC(=N)N1CCN(c2ccc(F)cc2)CC1,0,0.20752235,15371 -101741,CNc1nccc(-c2ccc(Cl)cc2)c1C#N,0,0.6361126,1253 -101744,Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)Nc1ccc(Cl)cc1,0,0.5147834,2895 -101778,Cc1nc2ccccn2c1C(=O)CSc1ccccc1,0,0.26799145,11265 -101842,O=c1[nH]nc(CNc2ccc(Cl)cc2Cl)c2ccccc12,0,0.55544513,2249 -101857,C#CCNC(=O)c1ccc(OCc2ccccc2)cc1Cl,0,0.22907464,13753 -101880,O=C(N/N=C/c1ccc(OCCCF)cc1)c1ccc(C(F)(F)F)cc1,0,0.6252151,1378 -101885,CC(=O)c1cnn(-c2ccccc2)c1C,0,0.27418134,10888 -101886,CN(C)/C=C/C(=O)c1ccc(S(=O)c2ccccc2)cc1,0,0.5137339,2910 -101894,COc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.23035643,13661 -101901,CCCC(=O)Oc1ccc(-c2nccc(C(OC)OC)n2)cc1,0,0.17026271,18185 -101929,Cc1c(Cl)cccc1NC(=O)c1ncn[nH]1,0,0.33452517,7954 -101934,CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1,1,0.5824752,1882 -101937,Cc1ccc(-c2c(C)sc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C,0,0.3400583,7745 -101946,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.10766261,22333 -101969,CC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)nc1C,0,0.43831623,4611 -101978,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1,0,0.3181959,8645 -101980,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.36321396,6859 -101982,COc1ccc(C(c2c(O)nc[nH]c2=O)c2c(O)nc[nH]c2=O)cc1,0,0.437312,4642 -101992,CCc1ccc(-c2csc3ncn(CC(=O)NCc4ccco4)c(=O)c23)cc1,0,0.44371286,4463 -101998,NCCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.19742179,16071 -102022,O=C1C2C3C=CC(C2C(=O)N1c1ccc(O)cc1)C1C2C(=O)N(c4ccc(O)cc4)C(=O)C2C31,0,0.4106169,5349 -102030,COc1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.363112,6864 -102037,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CCO)C3=O)cc1,0,0.14562963,20039 -102047,CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.39080212,5926 -102070,CC(=O)NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.51191276,2945 -102079,COCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCOC)ccc1-2,0,0.5870191,1830 -102088,O=c1[nH]c2ccc([N+](=O)[O-])cc2nc1/C=C(\O)c1ccccc1,0,0.7141876,650 -102097,CCCOc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.083126955,23255 -102129,CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1,0,0.5545445,2262 -102154,COC(CNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)OC,0,0.16762587,18369 -102167,COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O,0,0.13343987,20861 -102179,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cccc(F)c3)c2N)cc1OC,0,0.18535665,17015 -102207,COc1ccc(N2CCN(c3ccc(N4C(=O)CC(C)C4=O)cc3[N+](=O)[O-])CC2)cc1,0,0.2178336,14601 -102215,Cc1ccc(SC(=C(Cl)Cl)/C(=C2\Nc3ccc(C)cc3N2)[N+](=O)[O-])cc1,0,0.7620127,420 -102224,CC(C)c1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-],0,0.5564236,2229 -102225,COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)N=C2C)cc1,0,0.56084824,2166 -102250,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.15548874,19350 -102258,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccc([N+](=O)[O-])c1,1,0.34062487,7719 -102259,COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.41268975,5292 -102265,Cc1cc(C)cc(NC(=S)NN)c1,0,0.43615848,4674 -102285,CC1=NNC(=O)C1CCC(=O)N/N=C\c1cccc(Cl)c1,0,0.4333624,4755 -102288,Cc1cc(Cl)ccc1OCC(=O)NCC(=O)N/N=C/c1ccco1,0,0.2707739,11110 -102297,O=C(NCc1ccccc1Cl)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.31705597,8701 -102306,CCOC(=O)/C(=C/C=C1\Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O,0,0.3823981,6187 -102321,O=Nc1onc(-c2ccc([N+](=O)[O-])cc2)c1NO,0,0.3911256,5920 -102330,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3cc(F)ccc3F)n12,0,0.49783257,3198 -102338,COc1ccc2[nH]c(=O)c(C(=O)O)cc2c1,0,0.112825856,22056 -102370,Cc1ccc(CC(CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1,0,0.110692725,22177 -102379,Cc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1,0,0.41736117,5158 -102399,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1O,0,0.4273658,4908 -102411,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21,0,0.11198925,22106 -102424,O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1,0,0.3342004,7968 -102433,CCSc1nnc(-c2cc(Br)ccc2NC(C)=O)c(=O)[nH]1,0,0.21902989,14517 -102457,COc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.22489367,14070 -102459,CSc1cccc(NC(=O)c2cnn3ccccc23)c1,0,0.34103048,7703 -102460,O=Cc1cc(N=Nc2cccc(C(=O)O)c2)ccc1O,0,0.5847844,1856 -102467,O=C(O)c1ccc(N=NNc2cccc([N+](=O)[O-])c2)cc1,0,0.18159069,17328 -102470,O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)NC1CC1,0,0.41021404,5357 -102482,CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.3231576,8429 -102493,Cc1[nH]nc(SCC(=O)Nc2cccc(O)c2)c1[N+](=O)[O-],0,0.25852048,11812 -102502,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1C,0,0.72124285,619 -102525,COc1ccc([N+](=O)[O-])cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.12341947,21491 -102543,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3F)ccc2n(C)c1=O,0,0.07917086,23342 -102544,NC(=O)CN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.31042886,8979 -102560,O=C(NCCNC(=O)c1ccccc1)c1ccccc1,0,0.24087808,12942 -102565,COc1ccc2cc(/C=N/O)c(Cl)nc2c1,0,0.69307536,782 -102576,CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.08994111,23054 -102580,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.10756429,22338 -102591,CC1COC(=O)C(NNc2ccc(Cl)c(Cl)c2)=N1,0,0.532252,2604 -102598,Cn1c(=O)cc(Cl)[nH]c1=O,0,0.2868342,10195 -102611,CC[C@H](C)NC(=O)CCCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.082377315,23276 -102613,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.22247711,14256 -102616,COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.25647715,11925 -102619,O=C(CCNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.22891684,13773 -102626,COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1,0,0.48143488,3550 -102630,O=c1cnnc(Nc2ccccc2)[nH]1,0,0.35588372,7123 -102645,O=C1c2nccnc2C(=O)N1c1ccc(C(F)(F)F)cc1,0,0.4788666,3612 -102653,COc1ccccc1C(=O)NCC(=O)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.36321864,6858 -102678,O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc3ccccc3s2)c1,1,0.9171693,54 -102694,O=C(O)c1cccc(NC(=S)N/N=C/c2ccccn2)c1,0,0.42841184,4883 -102703,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.23389812,13443 -102706,CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1O,0,0.6515095,1113 -102709,Cc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.33949316,7759 -102710,Cc1ccc(Cl)cc1NC(=O)CCCN1C(=O)c2cccnc2C1=O,0,0.31445986,8801 -102728,COCCN(C(=S)Nc1ccc(C(C)C)cc1)C(C)c1cccs1,0,0.29777727,9611 -102736,COc1cc(O)ccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.8286249,195 -102743,Cc1sc2ncn(CC(=O)Nc3c(F)cccc3F)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.24457553,12708 -102763,Cc1ccc(-c2n[nH]c3c2C(c2ccccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,0,0.21895629,14521 -102815,COc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)cc3)C2)cc1,0,0.3087842,9051 -102819,Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1,0,0.42500192,4964 -102859,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc(Cl)ccc1O,0,0.87127936,120 -102881,O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.20379928,15610 -102909,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.5197007,2793 -102920,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(O)c1,0,0.21656896,14687 -102938,CCCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.18047158,17403 -102939,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCC(C)C)c(=S)[nH]c3c2c1,0,0.16358651,18710 -102965,CCOc1cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)ccc1O,0,0.29051134,9984 -102985,CCc1nn(CC(=O)NCCCN(CC)CC)c(=O)c2cc3sc(C)cc3n12,0,0.22421768,14124 -102986,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(C)c(C)c3)nc2n1,0,0.3466799,7461 -103000,CCOc1ccc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1OC,0,0.28233445,10439 -103036,COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C,0,0.39443818,5836 -103057,COc1ccccc1NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl,0,0.36160675,6920 -103059,NC(=O)Cc1nnc(N)s1,0,0.12486489,21400 -103109,NNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1,0,0.41185087,5318 -103115,N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.7487421,497 -103131,O=C(CSCc1ccccc1F)NCc1ccccc1,0,0.14940389,19779 -103135,O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccco1,0,0.28580654,10259 -103144,COc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OC)cc2)cc1,0,0.55546856,2248 -103145,NC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.646522,1156 -103146,O=C1NC(=S)N/C1=C/C=C/c1ccccc1,0,0.6214439,1421 -103163,O=c1c2ccccc2nc2n1CCC2O,0,0.17020726,18190 -103185,COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1,0,0.7311759,569 -103201,CCCCCCCCCCCCC(=O)CCCCC(=O)O,0,0.24933408,12386 -103222,COc1ccccc1-c1nnc(NC(=O)CSc2nncn2C)s1,0,0.21784002,14600 -103225,COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1,0,0.66561323,980 -103279,CC(C)c1cccc(O)c(=O)c1,0,0.28186348,10459 -103280,CCC(=O)c1ccc(OC)c(OC)c1,0,0.21002069,15158 -103283,COc1cc(C(=O)O)c2ccccc2n1,0,0.15161438,19628 -103297,O=c1cc(O)c2ccc(O)cc2o1,0,0.4194024,5116 -103301,CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1,1,0.93815243,34 -103302,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc(F)cc1,0,0.11617299,21889 -103316,COc1ccc(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O,0,0.639595,1223 -103317,COc1cc2c(cc1OC)C(C)=NCC2,0,0.48214802,3536 -103325,c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1,0,0.7134767,657 -103355,Cc1oc2c(c1C(=O)O)C(=O)c1ccccc1C2=O,0,0.71595514,640 -103396,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.65205204,1107 -103406,NC(=O)NC(=O)CC1S/C(=N/N=C/c2ccccc2)NC1=O,0,0.3073238,9120 -103408,CC1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC(C)O1,0,0.31575486,8748 -103424,CC(O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.18535872,17014 -103427,COc1ccn(C)c(=O)c1C#N,0,0.20209114,15761 -103431,O=c1[nH]cn[nH]1,0,0.2941104,9790 -103449,Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.573772,1994 -103456,CCOc1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.21308397,14943 -103470,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1,0,0.577368,1946 -103481,N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1,0,0.5052452,3060 -103505,Nc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1,0,0.65502274,1076 -103522,CS(=O)(=O)c1cnc2c(S(=O)(=O)c3ccccc3)cnn2c1N,0,0.4349588,4714 -103525,Oc1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1,0,0.43797088,4619 -103534,COc1cc(C(=O)O)nc2ccc([N+](=O)[O-])cc12,0,0.19853108,16000 -103553,CN1c2ccsc2/C(=N/Nc2ccc(F)cc2)CS1(=O)=O,0,0.26741144,11305 -103569,N#Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(N)[nH]c1=O,0,0.5350038,2563 -103583,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1,0,0.86653686,124 -103589,CN1C(N)=NC(=O)/C1=C/c1ccccc1F,0,0.46603346,3896 -103597,Cc1ccc(-c2cc3c(N=O)c4ccccc4c-3n[nH]2)cc1,0,0.74947804,491 -103611,COc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)O)cc1,0,0.22990765,13684 -103623,CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O,0,0.25436327,12055 -103631,Cc1ccc(N/N=C2\CCS(=O)(=O)c3sccc32)cc1,0,0.5457147,2391 -103646,O=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21,0,0.40010402,5655 -103664,O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.34094095,7706 -103696,COc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1,0,0.47139108,3781 -103716,O=C(CNC(=O)c1ccccc1)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.10352287,22532 -103720,C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.10115663,22642 -103721,CCN(Cc1ccccc1)C(=O)COC(=O)c1cnc(C)cn1,0,0.11160252,22130 -103741,CNc1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.26567292,11405 -103768,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-],0,0.11630013,21883 -103779,C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.19765715,16054 -103786,COc1ccc(CC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1,0,0.6010852,1646 -103813,Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1C,0,0.28693038,10190 -103817,CNC(=O)NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18752284,16864 -103850,O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.052632026,23707 -103882,O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.7124651,665 -103907,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.15705548,19232 -103927,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.17103283,18134 -103937,COc1ccc(NC(=O)COC(C)=O)cc1OC,0,0.10826772,22311 -103946,C[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.10737719,22342 -103952,O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.09167437,22992 -103970,O=C(O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.15819712,19132 -104001,C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)[C@@H](CCCO)[C@H](OCC)O1,0,0.18833339,16780 -104004,O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2,0,0.34494278,7541 -104009,C=CCOC(=O)C(=O)/C=C/c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2463619,12595 -104027,O=C(O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.17493641,17831 -104044,CCOc1ccccc1-n1nnnc1SC(C)C(=O)OC,0,0.14446205,20123 -104051,CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O,0,0.17051317,18168 -104060,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCCCC1,0,0.124245726,21444 -104088,CCNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.3889289,5975 -104090,CCC(CC)NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.16514164,18553 -104092,O=C(CSc1nnc2ccccn12)NCCc1ccc(F)cc1,0,0.065479495,23595 -104111,C=CCN(C(=O)c1cccc(C(F)(F)F)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1,0,0.22597218,13990 -104113,Cc1cccc2sc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)nc12,0,0.14019656,20422 -104121,CN(NC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21,0,0.48741448,3433 -104125,O=C(COc1ccccc1)NCC1(N2CCCCC2)CCCCC1,0,0.2500963,12331 -104129,COCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C,0,0.18823685,16790 -104130,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1,0,0.23035982,13660 -104131,CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl,0,0.2098748,15168 -104144,Cc1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.084638454,23218 -104198,O=C(NCc1ccc(F)cc1)c1ccc(Br)o1,0,0.14345251,20198 -104218,C[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.22896145,13766 -104297,CCNC(=S)N/N=C(\C)c1cccc(OC)c1,0,0.2498198,12354 -104310,Fc1ccc(-c2nnc3ccccn23)cc1,0,0.2181772,14573 -104327,CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1,0,0.23342922,13472 -104336,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1,0,0.373923,6487 -104347,C/C(=N\N1C(C)CCCC1C)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.48255095,3529 -104351,CCC(C)n1nccc1NC(=O)C(C)Cl,0,0.2719673,11028 -104375,O=C(Cc1c(F)cccc1Cl)NC1=NCCS1,0,0.2448524,12691 -104382,COc1ccc(CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.28186503,10458 -104388,O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)NCC1CCCO1,0,0.27611515,10783 -104390,Cc1nc(SCc2ccccc2)c2ccsc2n1,0,0.30290094,9344 -104409,COc1cc(OC)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1,0,0.63234395,1296 -104410,Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CCCCC2)c1,0,0.08746337,23124 -104422,On1nnc2ccccc21,0,0.18815711,16796 -104434,CCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1,0,0.2510592,12262 -104440,CCN(c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1)C(C)C,0,0.34556025,7513 -104463,COc1ccccc1CNC(=O)COC(=O)Cc1cccs1,0,0.10803755,22319 -104470,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,0,0.20053893,15873 -104485,Cc1cccc(C)c1NC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.68464625,833 -104493,CC(OC(=O)c1ccncc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16812441,18330 -104500,CN(Cc1ccccc1)C(=O)c1ccccc1-c1ccccc1,0,0.39179602,5903 -104502,N#C/C(=C(/O)CCl)c1nnc2n1CCCCC2,0,0.44340843,4476 -104506,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC(C)CC2)c1,0,0.11738106,21826 -104519,CC(=O)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.3582963,7040 -104521,Cc1ccccc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.18370125,17155 -104537,Cc1c(NC(=O)C(C)OC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.114004426,21999 -104574,C=CCn1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.102051936,22602 -104576,CC(C)NC(=O)COC(=O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12,0,0.16253284,18790 -104606,Cc1cc(C)n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)nc2n1,0,0.194437,16294 -104616,C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.47010437,3815 -104650,O=C(NCCO)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.35924828,7004 -104664,CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1,1,0.6310505,1314 -104667,CCCC(C)NC(=O)CSc1nc(-c2ccccc2)cn1N,0,0.21014929,15147 -104681,CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.37109247,6594 -104688,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Br,0,0.65047455,1126 -104717,O=C(COC(=O)c1cccc(F)c1)NC1CC1,0,0.123922504,21463 -104722,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCc1ccc(F)cc1,0,0.40026683,5650 -104724,COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1,0,0.16748242,18384 -104729,CSCCC(NC(N)=O)C(=O)Nc1ccc2ccccc2c1,0,0.2896806,10023 -104732,C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1,0,0.19363672,16341 -104748,Clc1ccccc1-c1nnc(CNC2CC2)o1,0,0.22137715,14334 -104752,Cc1ccc(NC(=O)c2c(Cl)nc3ccccn23)cc1,0,0.45888165,4066 -104755,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.122525826,21528 -104760,S=C(NCCc1ccccn1)Nc1ccccc1,0,0.38131413,6229 -104775,C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccco1,0,0.20519139,15523 -104787,C/C(=N\NC(=O)C(N)=O)c1ccc(OC(F)F)cc1,0,0.22465222,14090 -104805,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1,0,0.25301126,12145 -104811,CC(C)N(C(=S)NC1CC2CCC1C2)c1ccccc1,0,0.21609376,14726 -104812,Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=O,0,0.40816212,5413 -104832,CCOC(=O)N1CCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.32772487,8236 -104847,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)C(C)C)c1,0,0.08397871,23236 -104878,COc1cc(CC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.3085302,9067 -104885,CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1,0,0.3852814,6103 -104910,CC(OC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.25211793,12201 -104919,CC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1,0,0.10162721,22613 -104922,O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCCCC1,0,0.20894986,15241 -104934,COC(=O)c1cc(NC(=O)CN2CCN(C(C)=O)CC2)cc(C(=O)OC)c1,0,0.1111016,22158 -104936,CCOCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.17449138,17867 -104943,COc1ccc(NC(=O)C(CCSC)NC(N)=O)cc1Cl,0,0.17104676,18133 -104956,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(F)cc3)CCCC2)cc1,0,0.23471923,13382 -104982,CCCCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O,0,0.10765219,22334 -105066,CCOCCCNC(=O)/C(C#N)=C/c1ccccc1F,0,0.5175268,2836 -105072,COCC(C)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.0846732,23213 -105114,COc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1,0,0.29634023,9687 -105117,CN(C)CCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.41904032,5123 -105139,CC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)C1CCS(=O)(=O)C1,0,0.20498128,15533 -105156,C#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,0,0.45588803,4143 -105158,N#CCCN(C(=O)CCl)c1cccc(Cl)c1,1,0.9235168,49 -105167,C/C(=N\NC(=O)c1cccnc1)c1ccc(C)c([N+](=O)[O-])c1,0,0.4222827,5032 -105171,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1,0,0.3489905,7357 -105193,CCc1ccccc1OCC(=O)Nc1nc(-c2cccnc2)cs1,0,0.1327489,20892 -105200,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12,0,0.17112882,18126 -105202,O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.5913892,1773 -105209,CCOC(=O)c1ccccc1NC(=O)COC(=O)C(CC(C)C)NC(N)=O,0,0.14524034,20072 -105236,CCN(CC)C(=O)c1cc(Cl)ccn1,0,0.2688327,11212 -105245,COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC,0,0.12512292,21387 -105257,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.7469964,508 -105262,NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.16364999,18702 -105264,CSc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.33692688,7848 -105268,CCN(CC)P(=O)(NC(=O)c1cccn1C)N(CC)CC,0,0.22975558,13697 -105286,CCOc1ncccc1C(=O)OCC(=O)c1cccc(Br)c1,0,0.23203106,13546 -105328,O=C(COC(=O)c1ccccn1)Nc1ccccc1OC(F)F,0,0.120284855,21667 -105353,N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccn1,0,0.6508764,1123 -105370,CCN(CC)CCOCCOc1ccc(Cl)c2ccccc12,0,0.39806762,5718 -105373,CC(=O)Nc1ccc2oc(C)nc2c1,0,0.21814446,14577 -105374,CC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.5108842,2967 -105383,CCOc1ccc(/C=N/NC2=NCCCCC2)cc1,0,0.45318282,4226 -105385,C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C,0,0.59486145,1727 -105446,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.34496883,7535 -105448,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl,0,0.43643174,4670 -105451,Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5117871,2948 -105484,N#Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.29767323,9620 -105485,C/C(=N\n1cnnc1)c1ccccc1,0,0.29017347,9999 -105496,CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C,0,0.146295,20001 -105501,Cn1c(N)c(C(=O)COC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O,0,0.14380632,20164 -105510,COc1cccc(OC)c1C(=O)OCC(=O)NCC(C)C,0,0.17188485,18065 -105533,O=C(COC(=O)C1=COCCO1)Nc1ccc(OC(F)F)cc1,0,0.1314844,20994 -105535,COc1cc(OC)cc(C(=O)N=c2sc3ccccc3n2C)c1,0,0.6267221,1358 -105542,CCc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C2CCCC2)cc1,0,0.26264858,11576 -105548,CCN(CC)P(=O)(Nc1ccccc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1,0,0.3884693,5996 -105563,CCOC(=O)/C(C#N)=C/C=C1\C=Cc2ccccc2N1CC,0,0.4494515,4309 -105570,Cc1nc(Cl)nc(N(C)c2ccccc2)c1[N+](=O)[O-],0,0.5346374,2569 -105573,CCOP(=O)(OCC)C(NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1,0,0.4515911,4272 -105606,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1,0,0.21208714,15002 -105623,CCN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCS(=O)(=O)C1,0,0.17815585,17573 -105624,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccn1C,0,0.21791622,14594 -105648,O=[N+]([O-])c1cc(/C=N/N2CCCCC2)ccc1Cl,0,0.43062836,4831 -105657,O=C(CSc1ccc(Cl)cc1)NC(=O)NCc1ccco1,0,0.19292256,16408 -105663,Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1,0,0.3761202,6413 -105677,c1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,0,0.16852199,18299 -105680,CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)c(OC)c3)nc2c1,0,0.23805252,13126 -105711,CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)NC(N)=O,0,0.23978482,13018 -105768,COc1ccccc1CNC(=O)COc1ccc(C)nc1[N+](=O)[O-],0,0.23842765,13095 -105769,COC(=O)c1ccc(CSc2cc(C)c3cc(C)cc(C)c3n2)o1,0,0.66482186,986 -105776,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.58774656,1817 -105798,C=CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S,0,0.57867634,1928 -105807,O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCC1CCCO1,0,0.15196848,19603 -105834,Fc1cccc(F)c1/C=N/NC(=S)Nc1cccnc1,0,0.5295864,2650 -105857,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccc1,0,0.18447156,17091 -105867,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2)C1=O,0,0.15826233,19119 -105875,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.10412809,22505 -105890,CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1,0,0.2618998,11614 -105905,COc1ccc(CNC(=O)C(NC(C)=O)C(C)C)cc1OC,0,0.18429482,17105 -105941,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.6029393,1621 -105944,O=C(NC1=NCCS1)C12CC3CC(CC(C3)C1)C2,0,0.21895574,14522 -105947,CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C(F)(F)F,0,0.34805197,7411 -106004,OC1(c2ccc(F)cc2)CSC(=Nc2cccnc2)N1Cc1ccco1,0,0.34889823,7364 -106026,COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1cccs1,0,0.30432433,9259 -106039,O=C(COC(=O)c1ccco1)NCc1ccccc1Cl,0,0.101483025,22622 -106104,Cc1ccc(-n2nc(C)cc2NC(=O)CC#N)cc1,0,0.2732188,10949 -106118,C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1C1COc2ccccc2O1,0,0.14749524,19917 -106149,CCC/C=N/NC(=O)C1COc2ccccc2O1,0,0.3731342,6515 -106159,CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.15831503,19115 -106217,CCc1ccc(C(N)=S)cc1,0,0.28258374,10427 -106230,CCCCn1c(N)c(N(CC)C(=O)c2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.27643952,10764 -106241,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c(OC)c1OC,0,0.2760076,10792 -106264,CC(=O)Cc1nsc(NC(=O)c2ccccc2Cl)n1,0,0.22754331,13876 -106265,CCc1cccc(CC)c1NC(=S)NCc1nc2ccccc2[nH]1,0,0.4912411,3344 -106279,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Br)o2)c1C,0,0.13474499,20785 -106282,COc1ccccc1CNC(=O)c1cc(=O)c2ccccc2o1,0,0.21149619,15045 -106318,COc1ccccc1Oc1nc(-c2cccnc2)nc2ccccc12,0,0.6552836,1074 -106327,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2C)no1,0,0.1730658,17979 -106362,COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.14656399,19981 -106364,Cc1ccc(/C=N/NC(=S)NCCc2ccccc2)s1,0,0.6103743,1543 -106382,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCc1ccccc1Cl,0,0.1647276,18593 -106388,CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.16658168,18455 -106397,Cc1ccc(-c2nc(N)sc2-c2ccc(C)cc2)cc1,0,0.4130174,5283 -106442,COc1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.14663938,19976 -106443,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,0,0.20473985,15550 -106468,S=c1[nH]nc(Cc2ccc(Br)cc2)n1/N=C/c1ccc(Cl)cc1,0,0.48590413,3464 -106497,CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1-c1ccccc1)N(C)C,0,0.17093322,18138 -106507,Fc1ccc(-c2csc(=S)[nH]2)cc1,0,0.32829624,8213 -106509,CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2Cl)c1C,0,0.5727386,2012 -106518,CSc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.17624897,17729 -106528,N#C/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCCC1,0,0.3228695,8442 -106534,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1N,0,0.42186353,5037 -106539,COc1ccc(OC)c(NC(=O)c2nc3ccccc3s2)c1,0,0.53647894,2539 -106578,CC1=C(C(=O)N(C)C)C(c2ccccc2OC(F)F)NC(=O)N1,0,0.33902583,7774 -106579,COc1cccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c1,0,0.3362782,7876 -106622,CCc1cccc(CC)c1-n1c(-c2cccnc2)n[nH]c1=S,0,0.3033964,9314 -106630,CC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19281888,16416 -106646,CC(C)CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.17220226,18034 -106649,Cc1ccc(/C([O-])=C(/C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-],0,0.28065392,10532 -106656,COCCNC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1,0,0.0819041,23293 -106673,CCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCC(C)C,0,0.12934346,21133 -106689,Cc1csc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)n1,0,0.33293444,8027 -106690,Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1C,0,0.53978884,2481 -106704,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1,0,0.28589368,10255 -106710,CC(=O)/C(N=Nc1ccc2c(c1)OCCO2)=C(\C)O,0,0.34590608,7498 -106719,COc1ccc(C(=O)OCC(=O)N2CCCC2=O)c(OC)c1,0,0.1007224,22667 -106724,C=CCNC(=S)N/N=C(\C)c1cccnc1,0,0.2703754,11129 -106788,CC(C)N(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)C(C)C,0,0.40993148,5363 -106792,COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1,0,0.40234494,5573 -106797,O=C(Nc1nccs1)C(Cl)(Cl)Cl,0,0.41651636,5181 -106801,Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C,0,0.14018208,20423 -106823,COc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1,0,0.17234242,18027 -106840,CCOC(=O)c1c(C)[nH]c(-c2csc(C)n2)c1C,0,0.43773663,4625 -106845,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccc(F)cc1,0,0.2607593,11676 -106857,COc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1,0,0.30678308,9149 -106867,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccccc1F,0,0.08626586,23162 -106898,COc1ccc(-c2csc3nc(C)nc(N4CCN(C(C)=O)CC4)c23)cc1OC,0,0.34866586,7376 -106903,CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1,0,0.26291946,11563 -106911,CC(=O)N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.20691669,15404 -106914,Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)o1,0,0.59289736,1754 -106916,C=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1,0,0.52975035,2643 -106919,C/C(=N\NC(=O)c1ccccc1F)c1ccc(C#N)cc1,0,0.44664425,4375 -106934,Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)c(C)s1,0,0.14593934,20018 -106939,CC1(C)CC(=O)c2c(Cc3ccccc3)noc2C1,0,0.19099446,16563 -106947,CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc(Cl)cc2)c1C,0,0.43251333,4777 -106956,COc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1,0,0.21171157,15032 -106962,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1,0,0.09337364,22930 -107013,O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1,0,0.21963966,14474 -107023,C/C(=N\NC(=O)OC(C)(C)C)c1ccc[nH]1,0,0.28793353,10137 -107044,CC(C)(C)CC(=O)O/N=C(\N)c1ccncc1,0,0.1614187,18884 -107055,O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F,0,0.33304957,8018 -107068,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)cc1,0,0.2558499,11955 -107073,O=C(N/N=C/C=C/c1ccccc1)NC1CCCCC1,0,0.35855708,7032 -107096,CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.20958689,15196 -107097,Cc1c(C(=O)c2ccc(N(C)C)cc2)c2ccccn2c1CCC#N,0,0.5400898,2474 -107103,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1,0,0.14272109,20254 -107118,COc1ccc(NC(=S)NCCCCCC(=O)C[N+](=O)[O-])cc1,0,0.42433327,4980 -107140,COc1ccccc1Nc1n[nH]c(=S)s1,0,0.3322945,8048 -107146,Cc1[nH]c2ccccc2c1N=Nc1ccccc1F,0,0.6420436,1197 -107167,Cc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.1760992,17741 -107170,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.13461351,20794 -107178,C/C=C/C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.17545183,17781 -107187,CC(=O)Nc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,0.62472963,1387 -107213,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnnn1C,0,0.17976713,17460 -107214,COc1ccc(C(C)=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.2563355,11937 -107294,CCCC(C)NC(=O)c1cccc(Oc2ccccc2)c1,0,0.28175583,10466 -107325,CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccccc2F)cc1,0,0.28993747,10010 -107334,CCCCN(C(=O)CSc1nnc(Nc2ccccc2)s1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05405571,23697 -107339,CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1,0,0.35059863,7302 -107346,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])cc1Cl,0,0.25017232,12330 -107349,CN(Cc1cccs1)C(=O)COC(=O)CNC(N)=O,0,0.091583714,22998 -107364,COCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.11670069,21863 -107365,CC(OC(=O)c1ccccc1OCc1ccc(Cl)cc1)C(N)=O,0,0.21748358,14623 -107426,CCC(C)c1ccccc1NC(=O)COC(=O)C1=COCCO1,0,0.1402551,20418 -107453,COc1ccc2nc(SCC(=O)NCC(F)(F)F)[nH]c2c1,0,0.15243444,19566 -107487,CN(C)CCP(=O)(c1ccccc1)c1ccccc1,0,0.2773815,10714 -107512,COC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.23676066,13224 -107520,CCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1,0,0.28003928,10564 -107532,O=C(Cn1c(NCCO)nc2ccccc21)N1CCN(Cc2ccccc2)CC1,0,0.23637958,13254 -107570,COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.23585607,13295 -107582,Cc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1,0,0.14910202,19797 -107588,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Cl)cc1F,0,0.28169674,10474 -107623,Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1,0,0.61399406,1494 -107633,COC(=O)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccn1,0,0.2281816,13818 -107653,Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.2097501,15181 -107688,COc1cc(C)nn1-c1ccc(Cl)cc1,0,0.53884554,2495 -107689,COCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.12767425,21250 -107700,CC(C)C(NC(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc(F)cc1,0,0.08410718,23233 -107714,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C(C)C,0,0.14669326,19971 -107738,Cc1ccc(CN2CCN(/N=C/c3cccs3)CC2)c(C)c1,0,0.293452,9818 -107743,CC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1,0,0.19312528,16382 -107750,O=C(N/N=C1\CC2CC=CC12)c1ccccc1Cl,0,0.21869722,14542 -107752,COCCN1C(=S)NC(c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C,0,0.11568817,21905 -107753,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1,0,0.35405344,7179 -107754,O=C(Cc1ccccc1F)Nc1nc2ccccc2[nH]1,0,0.5188278,2812 -107757,CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.23121826,13594 -107771,CCOc1ccc(C(C)=O)cc1CSc1nnc(N)s1,0,0.08574679,23173 -107781,COc1ccc2c(C)cc(=S)[nH]c2c1,0,0.5192009,2804 -107809,CC(C)C(OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NC(N)=O,0,0.2883959,10110 -107862,CCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)C1CCS(=O)(=O)C1,0,0.1931729,16375 -107870,COC(=O)C1C(c2ccc(OC)cc2)NC(=O)NC1(O)C(F)(F)Cl,0,0.24744123,12522 -107907,CCOC(=O)NC(=O)CSc1ccc2ccccc2n1,0,0.439788,4573 -107914,O=C(N/N=C1\CC2CC=CC12)c1ccc(Br)cc1,0,0.22793978,13840 -107918,CCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1,0,0.5178085,2830 -107922,CNC(=O)COC(=O)/C=C/c1cccs1,0,0.21303837,14946 -107933,Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.30327916,9322 -107940,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1,0,0.18328768,17181 -107945,Brc1ccccc1/C=N/Nc1ccccn1,0,0.49112996,3346 -107946,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)c2ccccc2)c1,0,0.099632666,22699 -107960,CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCC2)cc1,0,0.07994588,23329 -107965,C=CCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.16156171,18866 -107977,Cc1ccnc(SCC(N)=O)n1,0,0.10129574,22634 -107997,COc1cc(NC(=O)CN(C)Cc2cccc(F)c2)c(C)cc1[N+](=O)[O-],0,0.2521483,12200 -108015,CC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.17653902,17703 -108029,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O,0,0.23191947,13558 -108045,COC(=O)c1ccc(NC(=O)NCCCl)cc1,0,0.3325547,8036 -108072,Cc1noc(C)c1COC(=O)Cc1ccc(Br)cc1,0,0.22903319,13759 -108081,CCN=c1scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1,0,0.43392676,4742 -108097,Cc1cc(NC(=O)c2ccccc2)n(-c2nc3ccccc3[nH]2)n1,0,0.46548295,3921 -108127,CCCCn1c(N)c(NCc2ccccc2OC)c(=O)[nH]c1=O,0,0.3569331,7095 -108157,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.39745188,5750 -108177,Cc1c(NP(=S)(C(C)(C)C)C(C)(C)C)c(=O)n(-c2ccccc2)n1C,0,0.20690039,15405 -108190,Cn1nc(C(=O)OCc2ccccc2F)c2ccccc2c1=O,0,0.27319288,10951 -108202,COc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1,0,0.20547582,15500 -108209,NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1,0,0.65345925,1093 -108229,CCC(C)n1c(=S)[nH]c2ccccc2c1=O,0,0.19869475,15988 -108285,COc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1,0,0.4427204,4503 -108296,CSCCC1NC(=O)N(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C1=O,0,0.23432332,13411 -108329,C/C=C/c1ccc(OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.45783967,4091 -108330,Cc1cc(C)c2nc(-n3nc(C)cc3N)cc(C)c2c1,0,0.6120355,1521 -108342,COc1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1,0,0.28993312,10011 -108343,COc1ccccc1NC(=O)CCc1nc2ccccc2s1,0,0.24802025,12484 -108352,CCc1ccc(C(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.34141374,7686 -108363,CCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O,0,0.14709459,19943 -108374,O=C(Nc1nc(-c2ccccc2)cs1)Nc1ccc(F)cc1F,0,0.3428199,7630 -108376,Cc1c(N)cccc1-n1cnnn1,0,0.25001347,12336 -108381,CCOc1ccc(NC(=O)CN(C)CC(=O)NC(C)c2ccccc2)cc1OCC,0,0.18910722,16718 -108392,COC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1,0,0.30519527,9219 -108394,CCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1,0,0.26888365,11208 -108405,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2F)cc1OCC,0,0.22836654,13805 -108422,CNCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16245505,18802 -108425,Cc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.29024893,9997 -108437,Cc1cc(C(=O)C(C)Cl)c(C)n1Cc1ccco1,0,0.243043,12808 -108442,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1OCC,0,0.07840178,23367 -108446,COC(=O)CCCCNC(=O)Nc1ccccc1,0,0.15816645,19135 -108450,NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1,0,0.15698254,19238 -108507,CCN(CC)C(=O)c1ccc(N)cc1,0,0.24080652,12949 -108513,NC(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.16567211,18522 -108530,CC(C)N(C(=O)COC(=O)c1ccc(Cl)nc1)C(C)C,0,0.20096356,15847 -108542,CC(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.10687099,22365 -108545,COCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.19340992,16358 -108550,O=C(CSc1nc(O)cc(=O)n1C1CCCC1)Nc1cccc(Cl)c1Cl,0,0.30374256,9288 -108606,CC(=O)Nc1ccccc1OCC(=O)NCCC1=CCCCC1,0,0.108500056,22299 -108660,CCOc1ccccc1OCC(=O)Nc1nc2ccccc2[nH]1,0,0.4091331,5384 -108671,Fc1ccc(NC2=NCCCCC2)cc1,0,0.21438514,14854 -108676,O=C(NC1=NCCS1)c1cccc(OC(F)F)c1,0,0.21565397,14760 -108703,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)C(C)C)c1,0,0.49673915,3229 -108707,CCC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.21484677,14823 -108718,Cc1cc(C)cc(NC(=S)/C(=C(\[O-])c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1,0,0.3705743,6610 -108731,Cc1cnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.55246913,2293 -108738,COc1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1,0,0.14989308,19748 -108748,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.24566256,12630 -108763,CCOc1ccc2c(c1)nc(NCCCO)n2Cc1ccccc1,0,0.5064656,3037 -108793,O=C(COC(=O)Cc1ccc(F)cc1)NCc1ccco1,1,0.12150068,21591 -108797,CCN(CC)CC(O)COC(c1ccccc1)c1ccccc1,0,0.4275588,4905 -108801,Cc1cccc(-n2nnnc2SCC(=O)NCC2CCCO2)c1,0,0.11391627,22002 -108808,CCCCN(C(=O)COc1ccc(C)cc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.075677596,23432 -108812,COc1ccc(C(=O)NCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.09642425,22816 -108816,CC(=O)Nc1ccc2c(c1)OCO2,0,0.22318058,14203 -108819,CCC(=O)c1ccccc1OCC(=O)Nc1c(C)cccc1C,0,0.24598655,12615 -108822,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1,0,0.35254142,7237 -108833,Cn1nnnc1SCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.22352183,14168 -108854,CCCCNC(=O)COC(=O)c1ccc(NC(C)=O)cc1,0,0.09607304,22830 -108861,COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1,0,0.5073554,3023 -108881,Cc1ccc(SC(C)C(=O)NC(N)=O)c(C)c1,0,0.19859147,15995 -108888,COc1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.26193538,11612 -108947,COc1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1,0,0.51910824,2807 -108955,CC(C)(C)NC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.27860638,10653 -109002,CSc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.13535552,20745 -109009,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1ccc(N2CCOCC2)cc1,0,0.2614058,11640 -109070,CN(C)C(=Nc1ccccc1)P(=S)(N(C)C)N(C)C,0,0.47384432,3714 -109072,O=C(COc1ccc([N+](=O)[O-])cc1Cl)NCC1CCCO1,0,0.20028016,15888 -109098,COc1ccccc1NC(=O)Nc1nc(C(C)(C)C)cs1,0,0.14067194,20392 -109115,Cc1cc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)cc1Br,0,0.21487361,14818 -109119,N#Cc1cccc(OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.16513324,18555 -109129,CCOc1ncccc1C(=O)Nc1nnc(C)s1,0,0.28538367,10281 -109131,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CC(C)C)c1,0,0.12463702,21418 -109139,Cc1ccc2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)n2c1,0,0.2253705,14031 -109152,COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.30541703,9210 -109169,Cc1nc2ccc(NC(=O)Cc3cccc(F)c3)cc2s1,0,0.16340268,18728 -109173,CC(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2,0,0.13130791,21006 -109179,Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)s1,0,0.27968016,10584 -109185,O=C(COc1ccccc1[N+](=O)[O-])NCCC1=CCCCC1,0,0.16350101,18720 -109265,Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c(C)c1,0,0.1927398,16426 -109267,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.3705655,6611 -109269,O=C1CN(C(=O)CNC(=O)c2ccccc2Cl)c2ccccc2N1,0,0.17866212,17538 -109274,CC(C)C(C)NC(=O)COc1ncnc2sccc12,0,0.13018808,21086 -109291,CCCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11427844,21982 -109300,COc1cc(C(C)=O)ccc1OCC(O)CN(CCO)Cc1ccccc1,0,0.22319523,14199 -109310,O=C1CCN(S(=O)(=O)c2ccc(Br)cc2)CCN1,0,0.19108202,16554 -109312,CCc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1,0,0.5598388,2178 -109322,CC(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Cl)s1,0,0.12718062,21275 -109371,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)cc1,0,0.50414085,3075 -109385,O=C(/C=C/c1cccc(Br)c1)NCc1ccncc1,0,0.24686183,12563 -109396,COc1ccc(CCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.20835936,15291 -109400,c1cncc(CNc2ncnc3sccc23)c1,0,0.22177726,14307 -109402,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1,0,0.3492136,7350 -109455,COCCNC(=O)CSc1ccccc1C(=O)NCC1CCCCC1,0,0.06571982,23592 -109467,COc1ccc(OCc2csc(N)n2)cc1,0,0.1991965,15954 -109491,O=C(COC(=O)c1cc(F)cc(F)c1)Nc1cccnc1Cl,0,0.19960086,15926 -109494,COc1ccc(Cl)cc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.38353148,6146 -109506,CCOC(=S)SCc1cn2cccc(C)c2n1,0,0.22665553,13934 -109510,CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2,0,0.23360167,13461 -109520,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])C1=O,0,0.11367487,22016 -109563,CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.37721783,6367 -109567,COc1ccc(CN(C)C(=S)NCCc2ccccc2)c(OC)c1OC,0,0.3602834,6969 -109596,NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.10105542,22648 -109668,Cc1ccc(SCC(=O)c2ccc[nH]2)cc1,0,0.22083992,14381 -109685,CCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O,0,0.22211662,14281 -109697,NNC(=O)CSc1ncc(-c2ccccc2)[nH]1,0,0.23196557,13553 -109722,COc1ccc(OC)c(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,0,0.22018063,14434 -109750,CN(C)c1ccc(C(CN)c2c[nH]c3ccccc23)cc1,0,0.5312298,2622 -109759,Brc1ccc(CSc2nnc3ccccn23)cc1,0,0.17797944,17587 -109763,C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(OC(F)F)cc1,0,0.7350378,553 -109771,COC(=O)c1ccc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.38611302,6072 -109800,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.1777906,17600 -109861,COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.3539662,7183 -109867,O=C1CNC(=S)N1Cc1ccccc1,0,0.1843937,17097 -109888,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccco2)n1,0,0.41980714,5100 -109890,COc1ccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1OC,0,0.41993204,5096 -109903,COc1ccccc1CNC(=O)COC(=O)c1cc(C)oc1C,0,0.19627325,16153 -109914,COCCNC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.28166607,10476 -109925,CP(=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2,0,0.6258385,1371 -109936,Cc1csc(SCC(=O)NC(C)c2ccccc2)n1,0,0.20292552,15696 -109942,COc1ccc(-c2nc(NC(=O)C3=NN(c4cccc(C)c4)C(=O)CC3)sc2C)cc1,0,0.5043478,3071 -109943,CCOC(=O)C1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)C1,0,0.14235298,20277 -109944,COc1cccc(CNC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.20132235,15821 -109954,COc1ccccc1NC(=O)C(C)Nc1ccc(C)c(Cl)c1,0,0.30436173,9256 -109967,COc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1,0,0.4537719,4204 -109987,CCOc1cc(Br)c(CC(=O)O)cc1OCC,0,0.251078,12261 -109990,COc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cn1,0,0.3873893,6030 -110008,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)COc1ccccc1F,0,0.16281386,18771 -110021,CCC(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1,0,0.27789932,10688 -110025,COCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1,0,0.32166684,8497 -110066,CCOc1cc(C=O)ccc1OCc1cc(=O)n2cc(C)ccc2n1,0,0.38766742,6020 -110079,NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.25452998,12047 -110101,CC1Cc2ccccc2N1CC(=O)NC(=O)NC(C)(C)C,0,0.18940726,16690 -110109,CC(C)CCC(C)NC(=O)c1ccc2nccnc2c1,0,0.18653356,16947 -110117,Cc1nc(SCC(=O)NC(=O)NC(C)(C)C)nc(C)c1C,0,0.18728429,16883 -110127,COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.3399251,7750 -110151,CC(=O)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1,0,0.22801808,13830 -110172,Cc1csc(SCC(=O)NC(=O)NC(C)(C)C)n1,0,0.14862064,19825 -110193,Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N(C)C,0,0.6109069,1539 -110226,COc1ccc(CNC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.1778891,17592 -110235,CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.5297883,2642 -110241,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1,0,0.2796718,10585 -110279,Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.25095746,12268 -110296,COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,0,0.48531312,3476 -110344,Cc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1,0,0.31665075,8716 -110363,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1,0,0.2601071,11710 -110379,CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O,0,0.42059797,5074 -110430,CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.28636906,10222 -110435,CCNc1sc(C(=O)OCC)c(N)c1C#N,0,0.36752886,6717 -110449,CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1,0,0.7996702,267 -110450,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1,0,0.12909132,21153 -110455,CCOc1ccccc1NC(=O)c1nc(-c2ccccc2)oc1C,0,0.44347554,4472 -110477,Cc1c(Cl)cccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.14827219,19847 -110500,CC(C)NCc1nnc(-c2ccccc2Cl)o1,0,0.15727752,19216 -110541,O=C(c1ccccc1)c1ccc(O)cc1O,0,0.5083223,3002 -110551,COC(=O)C(O)(NC(=O)c1ccncc1)C(F)(F)F,0,0.22090636,14374 -110593,CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.32952222,8159 -110610,CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1nccs1,0,0.21811916,14579 -110620,Nc1ccccc1SCc1ccccc1,0,0.3021683,9376 -110662,O=[N+]([O-])c1ccc(Cl)c2cccnc12,0,0.5815462,1894 -110672,CNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.101150796,22644 -110706,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)c1,0,0.21995422,14449 -110723,CC(=O)c1ccc(OCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.19808096,16025 -110748,CN(CC(=O)O)S(=O)(=O)/C=C/c1ccccc1,0,0.33252287,8037 -110766,Cc1occc1-c1nnc(SCC(=O)O)n1-c1ccccc1,0,0.07389275,23473 -110772,COCCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C,0,0.25488698,12026 -110782,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.16751474,18380 -110790,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.10679896,22367 -110794,Oc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1,0,0.23777485,13145 -110830,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.11195452,22107 -110834,CSCCC(NC(=O)c1ccccc1)C(=O)O,0,0.13740164,20601 -110835,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3ccccc3C2)c1,0,0.17947592,17483 -110872,CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1,0,0.34846258,7392 -110873,C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.2450917,12667 -110875,O=C(O)/C=C/c1ccc2c(c1)OCCO2,0,0.43111268,4822 -110883,CC(C)CCOc1cccc(OCC(=O)O)c1,0,0.1649755,18569 -110889,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.3692099,6660 -110896,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)c(C)c1,0,0.3674919,6719 -110897,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2)cc1,0,0.3985991,5703 -110915,O=C(O)c1ccccc1/C=N/NC(=O)C1CCCCC1,0,0.10199176,22604 -110925,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1,0,0.083811775,23239 -110944,O=C(Nc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19458972,16285 -110950,CC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2ccccc2[nH]1,0,0.28044802,10545 -110979,Cc1cccc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c1,0,0.1991846,15955 -111004,O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F,0,0.086939216,23143 -111032,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC1CCS(=O)(=O)C1,0,0.21524462,14790 -111034,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.10258272,22579 -111052,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1,0,0.10743556,22341 -111067,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,0,0.32643837,8288 -111091,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.3294494,8162 -111102,CC(=O)c1ccc(N2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1,0,0.22647266,13948 -111128,O=C(O)CCNS(=O)(=O)c1cccc(Br)c1,0,0.08446218,23221 -111130,O=C(O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.29079494,9969 -111137,O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1,0,0.5296278,2649 -111140,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.3093063,9027 -111158,COc1ccc(C(=O)N/N=C/c2ccccc2C(=O)O)cc1OC,0,0.11103605,22159 -111163,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C,0,0.22375141,14158 -111192,CCCCn1c(SCC(=O)N2CCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.18541388,17009 -111196,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2)c1,0,0.62660235,1359 -111200,O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24919863,12399 -111208,O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1,0,0.14978337,19756 -111236,COc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1O,0,0.59184724,1767 -111244,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18763313,16854 -111251,CC1=CC=CC2=N/C(=N\S(=O)(=O)c3ccc(F)cc3F)c3ccccc3CN12,0,0.70247567,720 -111257,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1,0,0.5467129,2378 -111264,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.12913965,21149 -111272,COc1ccc(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1,0,0.09709895,22802 -111295,CC(=O)Nc1ccc(C(=O)OCC(=O)N(C)C2CCCCC2)cc1,0,0.13527699,20748 -111312,COc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O,0,0.88520175,98 -111344,O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O,0,0.09165004,22996 -111409,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2Sc2ccccc2)n1,0,0.17715351,17660 -111415,COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC,0,0.42648485,4927 -111426,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C,0,0.15487544,19404 -111447,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CC(F)(F)F,0,0.14058241,20395 -111449,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccccc1,0,0.15888683,19075 -111450,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1,0,0.3150231,8780 -111459,O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl,1,0.48795864,3423 -111466,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.16542616,18532 -111470,Cc1cc(C)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1,0,0.33333886,8000 -111479,CCCc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,0,0.11810676,21784 -111480,Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])n1,0,0.2509589,12267 -111491,O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)c([N+](=O)[O-])c1,0,0.26652032,11343 -111492,CC(C)NC(=S)NNc1nc2ccccc2s1,0,0.4580076,4084 -111495,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,0,0.14360085,20186 -111551,CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.16051324,18961 -111560,COc1ccc(OCCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.075551376,23441 -111597,O=C(Cc1ccsc1)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.26960537,11170 -111614,CC(=O)N(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1,0,0.35736838,7077 -111627,CCOc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.24998534,12340 -111647,Cc1nnc(SC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)[nH]c1=O,0,0.37520358,6441 -111660,Cc1nnc(SC(C)C#N)n1-c1ccccc1,0,0.16374405,18689 -111666,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1C,0,0.49722528,3213 -111673,COC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1,0,0.14773662,19893 -111676,CC1CCc2nc3ccccc3c(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c2C1,0,0.17384231,17919 -111715,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccccc1,0,0.14296362,20237 -111717,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCOCC1,0,0.13266674,20901 -111727,Cc1ccc(C)c(/C=N/n2cc(-c3ccccc3)[nH]c2=S)c1,0,0.7032261,710 -111730,CC1CCCC(C)N1/N=C/c1ccccc1C(=O)O,0,0.1207691,21637 -111733,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1Cl,0,0.14387882,20157 -111747,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.21293876,14957 -111756,CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.1490854,19798 -111761,Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C(=O)O,0,0.2813773,10493 -111775,O=C(O)c1cccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c1,0,0.14053968,20401 -111832,CSc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1,0,0.9235481,48 -111879,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1ccc(C(=O)O)cc1,0,0.07036385,23534 -111883,CCC1(c2ccccc2)NC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O,0,0.44558704,4407 -111896,COc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)c1OC,0,0.5178345,2829 -111902,Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.2048973,15541 -111927,FC(F)(F)c1ccc(NC(=S)NCc2ccccc2)cc1,0,0.35796586,7049 -111980,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.24514452,12663 -111995,CCCC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(C)CCC,0,0.0945394,22899 -112027,Cc1cccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.16442011,18617 -112039,Cc1ccc(S(=O)(=O)N(C)c2ccc3ccccc3c2)cc1,0,0.65234566,1104 -112056,NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1,0,0.21970391,14469 -112058,CCOc1ccc(C(C)=O)cc1CN1C(=O)C(=O)N(CC)C1=O,0,0.11676317,21860 -112063,CN(C(=O)COC(=O)c1cncc(Br)c1)C1CCS(=O)(=O)C1,0,0.0978106,22775 -112085,Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.33449343,7956 -112093,O=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1,0,0.2596264,11737 -112095,CCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.3080622,9088 -112106,CC(C)(C)NC(=O)COc1ccccc1C#N,0,0.1754486,17782 -112125,O=c1c2cc(Cl)cc(Cl)c2nc2n1CCC2,0,0.4551122,4167 -112150,CN(C)S(=O)(=O)c1cccc(C(=O)c2nccn2C)c1,0,0.18140027,17340 -112151,Cc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)n1,0,0.23865853,13085 -112176,CCCn1c(SCC(=O)NCc2ccccc2)n[nH]c1=O,0,0.14460906,20113 -112177,CNc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.11806149,21785 -112180,C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2565742,11917 -112186,CCOc1ccc(C(C)NC(=O)c2cccnc2OCC)cc1OCC,0,0.33027026,8128 -112210,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)cc1,0,0.36056933,6954 -112228,CCCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]c1=O,0,0.25252914,12171 -112231,CSCCC(NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.099419415,22704 -112239,O=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16045944,18966 -112244,N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1,0,0.10470516,22476 -112249,O=C(Nc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.19292884,16407 -112256,CCOc1ncccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.31961378,8586 -112262,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.25552446,11981 -112274,COc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1,0,0.182922,17204 -112304,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1,0,0.18426588,17107 -112306,COc1ccc(N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1,0,0.48363453,3505 -112313,OC(CN1CCc2ccccc2C1)c1ccccc1,0,0.3536656,7196 -112340,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1F,0,0.27995428,10570 -112355,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cn1,0,0.32642257,8290 -112397,Cc1cccnc1NC(=O)c1cc2ccccc2oc1=O,0,0.3768467,6381 -112399,O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2cc(Br)ccc2n1,0,0.31322062,8854 -112411,COc1ccc(C(C)=O)cc1COc1ncnc2ccccc12,0,0.41021445,5356 -112428,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.082343295,23278 -112446,COC(=O)c1cccc(Nc2ncnc3sccc23)c1,0,0.3489477,7362 -112462,Fc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.3346529,7946 -112471,COc1ccc(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.27292114,10973 -112479,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1[N+](=O)[O-],0,0.1981599,16019 -112509,O=C(CSc1nncs1)NCc1ccc(F)cc1,0,0.14207706,20291 -112511,Cc1ccc(-n2nnnc2SCC#N)cc1,0,0.21335723,14917 -112522,Cc1csc(SCC(=O)NCc2cccc(Cl)c2)n1,0,0.27675062,10747 -112550,COC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.2502484,12327 -112577,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N(C)C,0,0.16863622,18289 -112586,CCN(N)C(=S)Nc1ccc(F)cc1,0,0.25877026,11796 -112598,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccc(Cl)c1,0,0.20904234,15236 -112609,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1F,0,0.20388927,15601 -112616,O=C(COC(=O)c1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.13935679,20490 -112649,COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.25658992,11914 -112669,NN(CCO)C(=S)Nc1ccc(Cl)cc1,0,0.3745626,6463 -112676,Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)c(C)c1,0,0.2572023,11883 -112709,CC(=O)NCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,0,0.25420427,12067 -112729,CSCCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.16198398,18831 -112742,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCCC1,0,0.124245726,21445 -112773,O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.516263,2862 -112783,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1,0,0.45079613,4286 -112812,COc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15220802,19583 -112847,CC(=O)c1sc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc1C,0,0.34072787,7715 -112857,COc1ccc(NC(=O)c2ccc3nc[nH]c3c2)c(OC)c1,0,0.45744085,4106 -112865,CCc1sc(C(=O)NCc2ccccc2)cc1C,0,0.25285006,12155 -112868,CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.19527608,16234 -112886,O=C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.30967438,9007 -112897,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)NC(N)=O)CC1,0,0.10653777,22384 -112913,CC(CN1CCCCCC1)C(=O)NN,0,0.33095866,8098 -112944,O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.1807936,17375 -112948,CCCCCCn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.13337804,20865 -112965,COc1ccc(/C=C/C(=O)N2CCNC(=O)C2)c(OC)c1,0,0.5013274,3127 -112966,CC(C)Nc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)s1,0,0.15939778,19041 -112996,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.22519432,14049 -113002,CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.27214268,11016 -113024,Cc1cc(=O)n(-c2ccccc2Cl)[nH]1,0,0.28613654,10237 -113032,COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S,0,0.44696024,4366 -113040,COc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1,0,0.17958346,17476 -113059,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.0650928,23600 -113076,CN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21,0,0.1704436,18173 -113109,O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,0,0.23475076,13380 -113114,COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1C,0,0.28064033,10535 -113122,CCNC(=O)C(CCSC)NS(=O)(=O)c1ccc(C)cc1,0,0.22837086,13803 -113124,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1,0,0.17896111,17521 -113127,NC(=O)C1CCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1,0,0.15870914,19085 -113134,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccccc2)c1,0,0.11182525,22119 -113160,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.20382941,15607 -113167,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1,0,0.17131144,18107 -113177,O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1,0,0.12081485,21634 -113179,Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.25390688,12094 -113182,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)O)cc2)C1,0,0.07977573,23333 -113186,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1,0,0.10404267,22510 -113197,O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1,0,0.10492117,22461 -113200,O=C(O)CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S,0,0.60756415,1567 -113203,CC(C)(CN1CCc2ccccc2C1)NS(=O)(=O)c1ccccc1,0,0.29497528,9749 -113211,Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1,0,0.45269486,4242 -113213,COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.23420958,13418 -113268,CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.094681114,22894 -113272,CCc1cccc(CC)c1NC(=S)NCCc1ccc(O)c(O)c1,0,0.50605446,3042 -113291,COc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1OC,0,0.12905006,21156 -113297,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1cccc([N+](=O)[O-])c1,0,0.15229493,19575 -113299,O=C(O)c1cccc(NN=C2c3ccccc3-c3ccccc32)c1,0,0.44550505,4410 -113314,CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,0,0.24356702,12776 -113370,O=C(Cn1c(CO)nc2ccccc21)NCCc1ccccc1,0,0.1960284,16172 -113385,COc1ccc(-n2cc3c(=O)[nH]nc(-c4ccccc4)c3n2)cc1,1,0.67992157,878 -113401,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc1,0,0.3195016,8591 -113406,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)c1,0,0.24882844,12428 -113408,Cc1nn(-c2ccccc2)c2nc(C(Cl)(Cl)Cl)[nH]c(=O)c12,0,0.49848515,3183 -113413,COc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O,0,0.27276158,10984 -113418,CCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)n[nH]c1=O,0,0.27870756,10642 -113481,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1,0,0.11984687,21698 -113494,COC(=O)c1ccc(CNC(=O)CSC2=NCCS2)cc1,0,0.12978223,21106 -113540,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.16886261,18268 -113551,CCNC(=O)NC(=O)C(C)Oc1ccc(Br)cc1Br,0,0.11663633,21865 -113596,COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1OC,0,0.1882614,16786 -113599,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1877833,16833 -113605,O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1316508,20983 -113625,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(Cl)c1,0,0.24488088,12688 -113673,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.20616105,15453 -113676,O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-],0,0.13460888,20796 -113691,CCN(Cc1ccccc1)C(=O)CSc1ccccc1C(=O)O,0,0.04083772,23752 -113697,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,0,0.23454498,13394 -113716,CCC(O)(CC)C(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.34172338,7673 -113800,COc1ccc2c(C)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1,0,0.16598584,18501 -113808,COc1ccc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc1OC,0,0.36222288,6896 -113816,CC1CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC(C)O1,0,0.14422661,20140 -113823,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.3370076,7847 -113869,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.159013,19065 -113891,CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(OC)cc3O)ccc21,0,0.6233758,1402 -113893,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.27679,10743 -113896,O=C(O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.13689525,20637 -113902,C/C=C/c1cc(CN2CCN(c3ccccc3)CC2)c(O)c(OC)c1,0,0.38153532,6219 -113909,CCSc1nnc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)s1,0,0.17012107,18194 -113927,CCC(C)NCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.20766631,15354 -113936,NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.103358254,22540 -113967,Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.50375205,3082 -113969,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.24084345,12948 -113973,COc1cc(/C=N/NC(=O)Cc2csc(N3CCOCC3)n2)cc(OC)c1O,0,0.47464907,3703 -113984,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Br)cc1,0,0.3827896,6178 -113993,CN(Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)CCC(=O)O,0,0.25705662,11896 -114005,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.72479755,595 -114056,O=[N+]([O-])c1cc(Cl)cc(/C=N/n2cnnc2)c1O,0,0.4360103,4680 -114064,Cc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.2861099,10238 -114089,CCOC(=O)/C(N=Nc1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)O,0,0.18068741,17385 -114105,Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1N,0,0.17510147,17821 -114116,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1,0,0.10602934,22412 -114128,COc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1,0,0.19184722,16498 -114138,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2F)c1,0,0.34923017,7349 -114153,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCCc2ccc(F)cc2)cc1,0,0.17408009,17899 -114161,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,0,0.24036853,12980 -114166,O=C(CCNC(=O)c1ccccc1Cl)NC1=NCCS1,0,0.1453596,20064 -114172,CCN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1,0,0.49051076,3360 -114177,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.0903182,23036 -114199,CCc1ccc(NC2=NCC(c3ccccc3)S2)cc1,0,0.37426895,6473 -114247,CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)NN)cc1,0,0.30777192,9104 -114266,CCN(CC)S(=O)(=O)c1ccc(C)c(N=C=S)c1,0,0.31879798,8622 -114271,Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F,0,0.5149154,2892 -114272,Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)c1,0,0.36875018,6672 -114314,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nccs3)cc2)cc1,0,0.18587482,16990 -114318,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1,0,0.11119883,22152 -114323,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1,0,0.21560094,14766 -114334,CC(=O)Nc1ccc(C(=S)NCCCO)cc1,0,0.25519797,12002 -114336,CCCC(C)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.35149157,7270 -114352,CC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1,0,0.23576102,13301 -114381,Clc1ccc(C2=NNC(=NCc3ccccc3)SC2)cc1,0,0.52391493,2726 -114385,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)N(C)C,0,0.408421,5404 -114391,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)c1,0,0.3193161,8602 -114405,CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.16884387,18271 -114413,COC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C,0,0.2442751,12723 -114449,O=C1CCCN1CCCNS(=O)(=O)c1cccc(F)c1,0,0.1192742,21727 -114451,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1,1,0.16614747,18494 -114475,CN1CCC(N(C)C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2589989,11773 -114483,Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(N)=O)c(C)c1,0,0.1141153,21988 -114493,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1,0,0.15821888,19130 -114499,C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C)c1,0,0.150912,19680 -114502,Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1,0,0.36392996,6838 -114514,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1,0,0.16053791,18958 -114532,Cc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1,0,0.12416089,21453 -114555,N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.24028446,12985 -114562,Nn1c(Cc2ccc(Br)cc2)n[nH]c1=S,0,0.18763362,16853 -114570,O=c1cc(NCc2ccccc2)nc2ccccn12,0,0.30447745,9253 -114573,CCN(C(=O)CSc1nc2ccccc2c(=O)n1C(C)COC)C1CCS(=O)(=O)C1,0,0.14330965,20209 -114595,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccc(N(C)C)c2)cc1,0,0.29947212,9527 -114648,COc1cc(C#N)ccc1OCC(=O)NCc1cccs1,0,0.20889285,15249 -114670,CC(CCc1ccccc1)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.16092741,18927 -114673,CCN(CC(=O)NC(C)C)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C,0,0.20775007,15349 -114708,Cc1csc(NC(=O)c2cc(C)nc3ccccc23)n1,0,0.52734786,2683 -114716,O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.23160256,13575 -114718,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1N1CCOCC1)C2=O,0,0.15663442,19264 -114751,O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1,0,0.3619833,6905 -114769,O=C(O)c1cccnc1Sc1ccc(Cl)cc1,0,0.15366374,19481 -114772,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.24065642,12961 -114795,O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(O)cc1,0,0.61567324,1475 -114816,Cc1ccccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1,0,0.10129528,22635 -114850,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCc3ccccc32)cc1,0,0.28897807,10073 -114858,CCN(Cc1ccncc1)C(=O)c1cc(Br)cc(Br)c1O,0,0.45454952,4182 -114864,O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1c(F)c(F)c(F)c(F)c1F,0,0.17470485,17850 -114878,CC1CCc2sc(C(=O)OCC(N)=O)cc2C1,0,0.112967305,22049 -114886,CCC(C)N(C(=O)COc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.15994668,19002 -114924,O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.1717835,18069 -114998,COc1cc(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(OC)c1OC,0,0.3808181,6249 -115011,O=C(N/N=C/c1ccccc1Br)C1CC1,0,0.33370078,7991 -115014,Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.18895788,16728 -115022,O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1,0,0.12586379,21344 -115025,CCOc1ccccc1N1CCN(CC(=O)Nc2cc(C)on2)CC1,0,0.19037537,16616 -115026,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,0,0.1290128,21159 -115064,CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccc(OC)c2OC)nc1,0,0.42254686,5022 -115073,O=C(CSc1nncs1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14587373,20023 -115074,CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,0,0.1666444,18451 -115076,CCc1nc2ccc(C(=O)Nc3nnc(C)s3)cc2nc1CC,0,0.6428944,1184 -115077,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.11904293,21739 -115107,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.1275179,21257 -115125,O=C(C1CCCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1,0,0.18006483,17430 -115163,CCn1c(=O)cc(OCC(=O)NCCCN2CC(C)CC(C)C2)c2ccccc21,0,0.16555788,18527 -115168,CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O,0,0.17281227,17995 -115179,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.24339448,12783 -115202,COC(=O)C1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.22333631,14185 -115207,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl,0,0.2443182,12721 -115243,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)cc2)cc1,0,0.18261814,17233 -115245,CCn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21,0,0.26560193,11412 -115248,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.22229324,14265 -115304,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)cc1OC,0,0.15255766,19557 -115307,COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1,0,0.15338331,19503 -115313,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.394237,5845 -115314,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1,0,0.16802903,18337 -115319,CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21,0,0.3480261,7414 -115323,CCCCN(CC)CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.0862796,23160 -115341,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccc(F)cc4)CC3)nc21,0,0.08420728,23229 -115385,CN(C)S(=O)(=O)c1ccc(C(=O)OCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.28866643,10091 -115406,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(Cl)c(OC)cc2OC)CC1,0,0.33663943,7856 -115415,COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1,0,0.16719685,18407 -115422,Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1,0,0.27615708,10779 -115427,CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S,0,0.4562651,4132 -115458,CCOCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.38841397,5997 -115459,CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.21458521,14841 -115480,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.2390054,13065 -115493,C=CCn1cc(C(=O)NCCOC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.27872086,10641 -115497,Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1,0,0.12478609,21406 -115498,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.16991025,18207 -115520,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1,0,0.1879594,16818 -115527,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2C)cc1,0,0.11119721,22153 -115556,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(OC)c2)cc1,0,0.15695538,19240 -115561,COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1,0,0.49913615,3173 -115580,COc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CC(c2ccccc2)CC1=O,0,0.3532706,7203 -115606,CCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21,0,0.20766632,15353 -115612,COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.19394898,16320 -115616,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.25733232,11874 -115628,CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1,0,0.47532117,3685 -115629,CCOc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.36505285,6798 -115674,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1,0,0.15376522,19474 -115761,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.19692293,16102 -115767,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.27728984,10720 -115783,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1,0,0.14874259,19818 -115826,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.25590706,11953 -115829,Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1,0,0.3363039,7873 -115849,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC,0,0.5908435,1778 -115860,CCN(CC)CCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,1,0.25142533,12240 -115883,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1F,0,0.16425909,18636 -115891,Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1,0,0.25380018,12097 -115898,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O,0,0.09531903,22871 -115916,Cc1ccc(NC(=O)CN(C)C(=O)c2cc3ccccc3o2)cc1,0,0.2245285,14098 -115917,C/C(N)=C(/C#N)C(=O)COc1ccc(Cl)cc1Cl,0,0.35860348,7031 -115933,COc1ccccc1Nc1nc(C)c(C(=O)Nc2ccccc2)s1,0,0.6318471,1304 -115953,O=C(NC1CCCCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br,0,0.521285,2766 -115968,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)cc2)c1C,0,0.30774108,9105 -115969,COc1ccccc1C(C)NCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.12588891,21342 -116058,CCOc1ccc(CCNC(=O)CCc2nc(-c3ccc(OC)cc3)no2)cc1OCC,0,0.060435556,23652 -116059,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1,0,0.21996477,14446 -116115,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.2915968,9920 -116135,COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)cc1OC,0,0.11226656,22092 -116136,CC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,1,0.25465107,12039 -116164,O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2Cl)CC1,0,0.30581445,9190 -116174,CCOC(=O)C1=C(C)NC(SC(C)=O)=NC1c1ccc(OC(C)=O)c(OC)c1,0,0.22789334,13848 -116191,CC(C)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.17005782,18201 -116224,O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1,0,0.1103558,22195 -116228,O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl,0,0.23750839,13166 -116231,CC(C)Oc1cc(S(=O)(=O)N2CCCCC2)ccc1N,0,0.17910299,17508 -116259,COc1ccc(N2C(=O)CC(C#N)=C2N)cc1,0,0.48400757,3499 -116262,Cc1cc(C)n2c(SCC(=O)NC3CCCC(C)C3C)nnc2n1,0,0.08631349,23158 -116266,CC(=O)COc1ncnc2c(Cl)cc(Cl)cc12,0,0.35865965,7026 -116313,CCCC(C(=O)NC1=NCCS1)c1ccccc1,0,0.2378874,13135 -116319,O=C(COc1ccc(Br)cc1Br)NC(=O)NC1CCCC1,0,0.17811902,17577 -116322,CCC(C)(C)NC(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.2094272,15209 -116326,Cc1nn(CCOc2cccc(Br)c2)c(C)c1[N+](=O)[O-],0,0.32579422,8318 -116330,CCN(CC)CCC(=O)NN,0,0.3785811,6336 -116333,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CO)cc1,0,0.18681662,16926 -116339,COC(=O)c1ccc(CN2C(=O)NC(CC(C)C)C2=O)cc1,0,0.20122154,15828 -116343,Cc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccn3)cs2)C(C)C)c1,0,0.44830602,4333 -116478,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC(=O)NCc1ccco1,0,0.20984463,15171 -116486,Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)o2)c(C)n1Cc1cccs1,0,0.27180603,11038 -116487,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1,0,0.25321707,12132 -116508,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1,0,0.36211136,6898 -116591,CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.10290807,22561 -116592,CCN(C(=O)CSc1nnnn1-c1cc(C)ccc1OC)C1CCS(=O)(=O)C1,0,0.10994541,22220 -116603,CCCCN1C(=O)c2ccc(C(=O)Nc3c(N)n(CCCC)c(=O)n(C)c3=O)cc2C1=O,0,0.24089922,12941 -116646,O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cc(F)ccc1F,0,0.36582735,6770 -116657,Cn1c(N)c(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(C)c1=O,0,0.1566071,19268 -116691,CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1,0,0.15295765,19536 -116693,Cn1c(SCc2nnc(-c3ccccc3Br)o2)nc2sc3c(c2c1=O)CCC3,0,0.34168786,7676 -116723,Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1,0,0.1458738,20022 -116773,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.17971002,17468 -116774,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nccs1,0,0.16749996,18382 -116789,N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1,0,0.38963178,5952 -116814,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.16093235,18925 -116887,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1,0,0.2905529,9982 -116897,CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)nc1C,0,0.28616893,10233 -116913,Clc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1,0,0.329564,8154 -116920,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1,0,0.2809637,10517 -116941,Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1,0,0.8719983,116 -116968,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C,0,0.20382027,15609 -116972,Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,0,0.586816,1831 -116985,O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.113165155,22037 -117016,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.6134736,1500 -117031,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(F)cc1,0,0.21224031,14993 -117062,Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1ccncc1,0,0.2633103,11535 -117085,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13488561,20776 -117086,CC(=O)Nc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.19305827,16392 -117088,NC(=O)C(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,0,0.4792682,3597 -117107,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.24815302,12474 -117118,O=C(COc1ncnc2ccccc12)Nc1cccc([N+](=O)[O-])c1,0,0.19384454,16326 -117121,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1,0,0.19613938,16162 -117150,NC(=O)c1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1,0,0.53949666,2485 -117155,COCCn1cnnc1SCC(=O)Nc1sccc1C(N)=O,0,0.1260354,21336 -117242,COc1ccc2c(c1)c(=O)oc1cc(O)ccc12,0,0.71451217,647 -117262,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1OC,0,0.23617274,13270 -117273,COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)cc1,0,0.60846466,1559 -117296,COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.3147349,8792 -117305,Cc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1,0,0.5735192,1998 -117321,COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.7610313,424 -117341,COc1ccc(N2C(=O)CC(N(Cc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.31354302,8842 -117343,COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1,0,0.18149015,17333 -117364,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1,0,0.15172094,19619 -117371,CCCCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.11328222,22030 -117382,CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)CC1,0,0.5604681,2170 -117400,Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12,0,0.38492954,6112 -117424,CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.1299207,21102 -117425,C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.14607431,20007 -117440,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(O)c2)cc1OC,0,0.7302779,573 -117449,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1,0,0.6310664,1313 -117453,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1,1,0.5739648,1992 -117465,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1,0,0.63511837,1269 -117468,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O,0,0.15721807,19222 -117481,Nc1cccc2c1C(=O)N(C(=O)c1cc(Br)ccc1Cl)C2=O,0,0.70452195,700 -117498,CN1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.16930363,18240 -117501,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1,0,0.17378958,17925 -117509,COC(=O)c1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O,0,0.2852927,10285 -117527,Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.14228635,20281 -117543,COc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(Br)cc2)ccc1O,0,0.3886833,5986 -117546,Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.30351767,9304 -117548,CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc(OCC)c1OCC,0,0.41768515,5152 -117568,Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C,0,0.20759574,15361 -117578,O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.30898482,9042 -117581,COc1ccc(N2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)cc1,0,0.46745923,3868 -117602,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnccn2)cc1,0,0.15021189,19724 -117603,NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.085046805,23202 -117614,CSc1ccccc1NC(=O)CSc1nncs1,0,0.2113334,15058 -117650,NCCc1ccc(S(N)(=O)=O)cc1,0,0.2958337,9709 -117653,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1,0,0.10609737,22406 -117660,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.14816235,19860 -117661,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(OC)c1,0,0.52609587,2699 -117671,N#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.44109115,4543 -117672,CC(C)NC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.53482264,2567 -117678,O=C(O)c1ccccc1SCC(=O)N1CCc2ccccc21,0,0.060597215,23650 -117687,Cc1nc(NC(=O)CSc2nnc(N)s2)c(Cl)cc1Cl,0,0.23408267,13429 -117694,NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,0,0.16942899,18233 -117721,COc1ccc(CCN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1OC,0,0.121989556,21564 -117734,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1,0,0.241522,12904 -117754,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.32702985,8263 -117761,CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc1C,0,0.18895148,16730 -117791,COc1ccccc1C(=O)NCC(=O)NC1CCCc2ccccc21,0,0.15177947,19614 -117826,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,0,0.7590396,439 -117851,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C\C,0,0.61805874,1448 -117856,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.26954326,11174 -117857,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.16248465,18795 -117871,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.2417089,12893 -117880,CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.1636493,18703 -117924,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CC2)[C@@H]1CCCO,1,0.15483032,19405 -117925,C#CCNC(=O)C1=C[C@@H](C2CC2)[C@H](CCCO)[C@@H](OCC)O1,0,0.21251659,14978 -117927,NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1,0,0.28673452,10199 -117940,O=C(NCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.3152669,8768 -117944,CC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21,0,0.17809504,17579 -117963,C#CCNC(=O)C1=C[C@H](C)[C@@H](CCCO)[C@H](OCC)O1,0,0.2744415,10878 -117964,O=C(NCc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.22460753,14093 -117970,O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.13825125,20553 -117997,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.19587334,16183 -118006,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.13227148,20931 -118012,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](C)[C@@H]1CCCO,0,0.232939,13503 -118016,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.29887462,9558 -118017,CCO[C@H]1OC(C(N)=O)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.3292565,8173 -118091,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.12790339,21225 -118097,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.21770702,14608 -118132,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2[nH]1,0,0.61304986,1508 -118141,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccccc2)n1C,0,0.16695991,18426 -118149,Cc1cccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)c1,0,0.37383947,6491 -118176,COP(=O)(OC)C(NC(=O)Nc1ccccc1)c1ccccc1,0,0.30842856,9073 -118185,NC(=O)N/N=C/c1cccc(C(F)(F)F)c1,0,0.42173722,5044 -118209,NC(=O)NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1,0,0.20973627,15185 -118218,O=c1[nH]c(O)c(N=Nc2ccc(SC(F)F)cc2)c(=O)[nH]1,0,0.45492807,4172 -118240,CNC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1,0,0.60115266,1642 -118257,Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-],0,0.16758755,18371 -118261,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(N)=O,0,0.23709728,13201 -118266,O=C(Cc1ccccc1[N+](=O)[O-])Nc1nccs1,1,0.27878267,10636 -118280,Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)nc12,0,0.23070563,13635 -118286,Cc1cc(C)c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)c1,0,0.24809852,12477 -118287,COc1ccc(C(C)=O)cc1Cn1cnc2c(cnn2C)c1=O,0,0.1935451,16347 -118310,CC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C,0,0.28774878,10149 -118318,COC(=O)c1ccc(NC(=O)[C@H](C)NC(N)=O)cc1,0,0.20736957,15378 -118320,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21,0,0.45703468,4114 -118326,N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=O,0,0.7260677,588 -118344,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1,0,0.1789772,17519 -118348,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C,0,0.169368,18236 -118357,CCNC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.13461748,20793 -118372,CC1CCc2sc(C(=O)OCC(=O)NC(N)=O)cc2C1,0,0.19647767,16135 -118376,CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,0,0.19710702,16093 -118377,O=C(CCl)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.7450152,515 -118385,Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccccc21,0,0.5226089,2749 -118397,COc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Cl,0,0.20790751,15332 -118439,O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1,1,0.33035305,8123 -118458,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1,0,0.50376225,3081 -118470,CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14225696,20283 -118492,Cc1cc(C)c(C(=O)CSc2nnc(N)s2)cc1C,0,0.11309037,22038 -118500,Cc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1,0,0.16878325,18278 -118546,NC(=O)C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1,0,0.46757382,3867 -118552,COc1ccc(C2OCC3(O)C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,0,0.49473092,3279 -118553,COc1cc(NC(=O)COC(=O)c2cnccn2)c(C)cc1[N+](=O)[O-],0,0.20214066,15759 -118555,COc1cccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.53163457,2615 -118559,NC(=O)Cn1ccs/c1=N\S(=O)(=O)c1ccc(N)cc1,0,0.18425171,17110 -118565,COc1ccc(Cl)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.43237484,4783 -118579,CC(C)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1,0,0.26481152,11465 -118584,COc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1OC,0,0.27573234,10810 -118588,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14175169,20317 -118601,Cc1cc(C)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.114014365,21998 -118606,CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1,0,0.18922956,16715 -118607,NC(=O)C1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1,0,0.5502422,2328 -118616,Cc1c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)oc2ccc(Br)cc12,0,0.21796703,14591 -118626,O=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1,0,0.11699504,21844 -118640,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.12227293,21545 -118650,CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1,0,0.22383355,14153 -118658,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1,0,0.7603149,431 -118679,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnnn1-c1ccc(O)cc1,0,0.25951087,11746 -118696,CC(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c1,0,0.19813922,16023 -118700,O=C1NC(c2cc(Cl)cc([N+](=O)[O-])c2O)Nc2ccccc21,0,0.8737173,115 -118703,NS(=O)(=O)c1ccc(F)c(C(=O)O)c1,0,0.118209556,21775 -118717,COc1ccc(OC)c(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)c1,0,0.35531133,7144 -118737,NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1,1,0.9393742,32 -118751,CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.9057593,66 -118759,Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1,0,0.3372668,7837 -118761,CNC(=O)Cn1ccs/c1=N\S(=O)(=O)c1ccc(N)cc1,0,0.28011894,10561 -118783,COc1ccc2oc(N)c(C=O)c(=O)c2c1,0,0.6419522,1198 -118811,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.18757209,16861 -118825,Cc1ccc(NC(=O)c2sc(N)nc2-c2ccc([N+](=O)[O-])cc2)cc1C,0,0.3529284,7219 -118828,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.26482034,11464 -118829,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(OC)cc2)n1,0,0.22835468,13807 -118844,COc1ccc(/C=N/NC(=O)c2ccncc2)c(C(=O)O)c1OC,0,0.179755,17461 -118845,COc1ccc(/C=N/NC(=O)c2ccncc2)c(C(=O)O)c1OC,0,0.179755,17462 -118846,COc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1,0,0.48483446,3485 -118876,O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)cc1,1,0.7500438,488 -118883,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(O)c2)cc1,0,0.58857554,1810 -118907,CCCCCCOC(=O)Cc1c(C)nc(N)[nH]c1=O,0,0.07255582,23496 -118915,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1,0,0.39570388,5802 -118951,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccco1,0,0.124631956,21420 -118963,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)c(C)c3)cc2c1,0,0.652502,1102 -118968,CCOc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.5806738,1905 -118971,CCCCC(O)(CCCC)C(=O)NN(C(=O)c1cccnc1Cl)c1ccccc1,0,0.2375103,13165 -118974,Cc1ccc(S(=O)(=O)C2C3CCCC2C3Cl)cc1,0,0.3009725,9435 -118988,Cc1nc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)cs1,0,0.12632017,21320 -119017,Cc1c(C(=O)O/N=C(\N)c2ccccn2)cccc1[N+](=O)[O-],0,0.34122816,7691 -119020,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,0,0.30984825,9002 -119040,Oc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1,0,0.588793,1804 -119043,Cc1ccc(C(=O)NNc2c3ccccc3nc3ccccc23)cc1,0,0.8181733,222 -119060,CCNCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.4881916,3417 -119077,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1,0,0.1322183,20937 -119106,O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)NC(c1ccccc1)c1ccccc1,0,0.13143805,20998 -119130,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCC4CCCO4)c3)c3ccccc23)cc1,0,0.4833415,3512 -119132,COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1OC,0,0.6645871,990 -119136,O=S(=O)(c1ccccc1)N(CC(O)COc1ccccc1)c1ccccc1,0,0.3470295,7451 -119141,O=[N+]([O-])c1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.5164012,2856 -119197,COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccc(Br)cc1,0,0.49416262,3290 -119226,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C)n3C)cc1,0,0.47240227,3755 -119235,C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21,0,0.41371965,5257 -119247,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1,0,0.32027492,8556 -119255,C=CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.45758283,4098 -119257,COC1CC(C)NC(=S)N1,0,0.2820618,10447 -119265,Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1,1,0.72234946,611 -119270,C=CCSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,0,0.20656087,15422 -119284,Cn1cc([N+](=O)[O-])c(C(=O)n2cccn2)n1,0,0.3393289,7762 -119286,CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1,1,0.41362643,5263 -119293,CCC(=Nc1ccccc1O)C1=C(O)CC(c2ccccc2)CC1=O,0,0.66300464,1006 -119300,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.43840626,4607 -119324,CC(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1N,0,0.4630772,3977 -119371,CN(C)CCCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.7314879,566 -119373,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1,0,0.2098304,15172 -119407,CCCCN(Cc1cc2cccc(C)c2[nH]c1=O)S(C)(=O)=O,0,0.3697383,6639 -119410,Cc1cccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)C(C)C)c1,0,0.33124095,8089 -119417,Cc1ccc(-c2nc(-c3cccnc3)sc2CC(=O)O)cc1,0,0.44229525,4512 -119420,O=[N+]([O-])c1ccc(-c2ccc(/C=N/O)o2)cc1,0,0.76046085,429 -119433,CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1090101,22272 -119435,NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.14485458,20098 -119445,Cc1cc(C)nc(Nc2nc3ccccc3o2)n1,0,0.502955,3099 -119452,CCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O,0,0.46160036,4014 -119456,CCC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.09733444,22790 -119465,CSCC[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.20188375,15775 -119486,Cc1nc2ccc(N=NN(C)C)cc2[nH]1,0,0.49004707,3368 -119487,CCOC(=O)/C(=C/Nc1ccc(F)c(F)c1)[N+](=O)[O-],0,0.3569044,7096 -119494,Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.68347234,844 -119530,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1,0,0.5517432,2306 -119539,Cc1cc(N/N=C/c2ccccc2F)nc(NCc2ccccc2)n1,0,0.7109956,674 -119554,CCCCN(C(=S)SC)C1CCS(=O)(=O)C1,0,0.32156682,8504 -119580,COc1ccccc1N1CN(CCc2ccccc2)CNC1=S,0,0.3333268,8001 -119592,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O,0,0.8256509,204 -119595,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1,0,0.18128206,17347 -119597,CCOP(=O)(Cc1cc(C(=O)CC)c(C)o1)OCC,0,0.3022449,9373 -119599,Cc1ccc(C)c(-n2c(C)nc3ccccc3c2=O)c1,0,0.43429485,4731 -119619,Cc1cc(N/N=C\c2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1,1,0.8718793,117 -119645,COC(=O)CC1(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O,0,0.37280867,6527 -119683,CCOc1nc(-c2ccccc2Cl)nc2ccccc12,0,0.6165204,1468 -119689,CC(C)C(=O)NN(C(=O)C(C)C)c1nc2ccccc2s1,0,0.14621064,20002 -119690,CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.45480582,4175 -119691,O=C(O)C1C2CC3CC(C2)CC1(n1ncc(N2CCC4(CC2)OCCO4)c(Cl)c1=O)C3,0,0.2351112,13350 -119708,Cc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1,1,0.7589809,441 -119711,CCc1cccc(CC)c1N(COC)C(=O)Cn1cnc2ccccc21,0,0.30287418,9346 -119724,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.36651057,6748 -119732,COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2S(C)(=O)=O)cc1,0,0.43168312,4806 -119736,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2,0,0.2671959,11315 -119744,CN(C)c1ccc(C=NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1,0,0.41809267,5143 -119756,Cc1ccc(CNC(=O)C2CC(c3cccc(F)c3)=NO2)cc1,0,0.4031703,5556 -119782,NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21,0,0.29678658,9668 -119814,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1,0,0.13877517,20519 -119818,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.13237575,20925 -119836,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.14853331,19829 -119845,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1,0,0.13802505,20564 -119865,C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,0,0.20841755,15286 -119896,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.24558356,12634 -119911,C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O,0,0.11562383,21911 -119943,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1,0,0.36095414,6943 -119960,COc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1,0,0.53294456,2597 -119966,Cn1c(Cl)cnc1/C=C/C(=O)c1cc(Cl)ccc1O,1,0.83176756,189 -119976,COCCCNC1=C(Cl)C(=O)c2ccccc2C1=O,0,0.70834345,686 -119978,Cc1nn(CC(=O)N/N=C/c2cccs2)c(C)c1[N+](=O)[O-],0,0.39599666,5781 -119996,CC(C)OCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21,1,0.95818686,16 -120007,Cc1cc(NC(=O)NCC(F)(F)F)no1,0,0.16341907,18726 -120010,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.26104242,11653 -120012,COc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OC,1,0.6115176,1530 -120029,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.2095635,15198 -120030,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)cc2)c1C,0,0.87922746,102 -120051,CSc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN)cc1,0,0.2460914,12609 -120053,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.25505173,12015 -120069,COCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,1,0.94428056,29 -120070,CC1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1,0,0.44293568,4495 -120083,CCOC(=O)C(=CNc1cc(Cl)c(-c2ccco2)c(Cl)c1)C(=O)OCC,0,0.49273393,3314 -120091,CCC(NC(=O)NNC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F,0,0.20852444,15281 -120121,CCOC(=O)C(CCCCP(=O)(c1ccccc1)c1ccccc1)(NC(C)=O)C(=O)OCC,0,0.1677586,18357 -120122,COc1ccc(C(=O)Cn2c(C)nc([N+](=O)[O-])c2Br)cc1,0,0.3640376,6833 -120147,O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.5681662,2058 -120166,CCOC(=O)C1=C(O)/C(=C\c2ccc(O)c(OCC)c2)N=C1C,0,0.6144915,1489 -120188,CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C,0,0.22150286,14326 -120189,O=C(NCc1ccccc1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCc1ccccc1,0,0.37260133,6539 -120193,COCCNc1nc(-c2cc(-c3ccccc3)on2)cc(C(C)C)n1,0,0.48272344,3525 -120199,CC1=NN(c2ccccc2)C(=O)/C1=C\c1sccc1C,0,0.55261016,2291 -120209,CC(C)(C)C1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.3377162,7819 -120229,CC(C)=NNC1=NC(C)(C)Cc2ccccc21,0,0.3148715,8787 -120237,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccncc1,0,0.23881048,13075 -120245,CCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S,0,0.5783812,1932 -120247,Cc1n[nH]c(=O)c2ccccc12,0,0.27296662,10965 -120257,N#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O,0,0.5757959,1971 -120278,CCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.48856044,3405 -120317,COC(=O)c1c(C)[nH]c(C=Nc2ccc(OC)cc2)c1C,0,0.6302919,1319 -120331,Cc1cccc(OP(N)(=O)Oc2cccc(C)c2)c1,0,0.41398287,5253 -120334,CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1,0,0.7170653,635 -120382,CCCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21,0,0.21916704,14502 -120387,Cn1cc2ccc([N+](=O)[O-])cc2n1,0,0.3902892,5941 -120392,CC(C)CCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.3225153,8458 -120405,O=C(N1CCN(CCO)CC1)N1c2ccccc2CCc2ccccc21,0,0.28416333,10346 -120425,CCOC(=O)C(=O)Nc1ncc(Cl)s1,0,0.23879406,13077 -120427,CCOP(=O)(OCC)C(Cc1ccccc1)NC(C)=O,0,0.24402243,12739 -120435,Cc1nnc(N)s1,0,0.20715535,15392 -120440,CCOc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2,0,0.41969246,5106 -120442,CCOP(=O)(CN(CC)C(=O)c1ccccc1Br)OCC,0,0.24998999,12339 -120443,O=[N+]([O-])c1ccc(N2CCCCC2)cc1,0,0.26305148,11557 -120462,COc1ccc(CCNC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)cc1OC,0,0.6437726,1177 -120476,CC1(C)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3,0,0.31474116,8791 -120490,O=C(O)CC12CC3CC(C1)CC(n1ncc(N4CCC5(CC4)OCCO5)c(Cl)c1=O)(C3)C2,0,0.16500467,18567 -120499,COn1c(C)c(C)c2c3nonc3ccc21,0,0.3482136,7407 -120506,CCCCCCn1c(=O)[nH]c2c(c1=O)CCC2,0,0.16924027,18249 -120516,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.18614455,16971 -120527,CO/N=C(\N)c1nonc1N,0,0.27616155,10778 -120538,CC(=O)/C(N=Nc1ccc(C(=O)O)cc1[N+](=O)[O-])=C(\C)O,0,0.139353,20491 -120564,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1,0,0.2699417,11157 -120579,O=c1[nH]cnc2sc3c(c12)CCC3,0,0.47020912,3812 -120582,CCP(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.41311687,5281 -120604,Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.36231312,6890 -120610,CCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S,0,0.4052943,5492 -120622,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,0,0.08554777,23186 -120630,O=C(CNc1cccc2ccccc12)N/N=C/c1ccccn1,0,0.54137594,2457 -120654,COc1ccc2c(c1)c(CC(=O)Nc1cccc(S(N)(=O)=O)c1)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.46247488,3996 -120686,CCc1nnc(NC(=O)c2n[nH]c(=O)c3ccccc23)s1,0,0.38884503,5978 -120689,COc1cc(/C=C/C(=O)O)cc(Br)c1O,0,0.5790779,1922 -120708,CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1,0,0.5008927,3141 -120722,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,0,0.23549217,13329 -120744,OCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,0,0.3071993,9126 -120783,COc1ccc(C2c3ccc(O)cc3Oc3ncn(Cc4ccco4)c(=N)c32)cc1OC,0,0.64664906,1155 -120799,CCOC(=O)c1cncc(O)c1,0,0.23643793,13246 -120801,CCOC(=O)/C(C#N)=N/Nc1ccccc1C(=O)O,0,0.10100213,22651 -120802,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NN)s2)cc1,0,0.30858025,9065 -120808,COc1ccccc1P(=O)(c1ccccc1)c1ccccc1NC(C)=O,0,0.383429,6151 -120810,CCOP(=O)(OCC)c1cccc(OP(=O)(c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)c1,0,0.61444765,1490 -120835,Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)O)c1C,0,0.37924486,6305 -120847,COC(=O)c1ccccc1OP(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.5551226,2251 -120852,Cc1nc2nc(CC(=O)O)[nH]n2c(=O)c1[N+](=O)[O-],0,0.16511868,18556 -120860,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1,0,0.27085274,11104 -120879,C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.7697975,382 -120882,C/C(=N/NC(=O)CNC(=O)CCc1ccccc1)c1ccc(Cl)cc1,0,0.27224618,11011 -120897,Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)O)c1,0,0.36513278,6792 -120905,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.15902683,19064 -120911,Cc1ccc2[nH]c(O)c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2c1,0,0.49256068,3317 -120924,Cc1ccc(CC(=O)NCCC(=O)O)cc1,0,0.08198036,23290 -120928,COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.079711184,23336 -120935,CCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.44703317,4363 -120947,COc1cccc(C=N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1O,0,0.65929747,1043 -120950,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1F,0,0.26062036,11685 -120998,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.40915737,5383 -121008,CCOC(=O)c1c(NCCN(C)C)c2ccccc2[nH]c1=O,0,0.28388947,10360 -121022,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CC1CCCO1,0,0.19936869,15948 -121030,CC(C)CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC(C)C,0,0.17954725,17479 -121054,COC(=O)c1sc2ncn(N)c(=O)c2c1C,0,0.3521574,7250 -121089,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCC(C)C)cc1,0,0.08803084,23112 -121111,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1,0,0.23015031,13669 -121128,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)C2=O)cc1,0,0.21391423,14889 -121146,CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1ccccc1,0,0.46309713,3976 -121152,CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)C(NC(N)=O)C(C)CC)cc1,0,0.16102313,18917 -121153,Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c(C)c1,0,0.14568743,20033 -121159,O=C(CC(Nc1ccc(Cl)cc1Cl)C(=O)O)c1ccccc1,0,0.26873413,11217 -121168,COc1ccccc1/C=C/C(=O)NCC(=O)n1nc(C)cc1C,0,0.16729014,18402 -121170,Cc1cc(C)n2cc(CSc3ccc(Cl)cc3)nc2n1,0,0.30916592,9035 -121175,COc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1,0,0.33765376,7824 -121212,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.17175272,18073 -121245,CC(C)c1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.22558409,14011 -121246,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccccn1,0,0.12362845,21480 -121259,Cn1c(CBr)c(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O,0,0.13190097,20963 -121261,CC(=O)N1N=C(c2ccco2)CC1c1cc2cc(C)ccc2nc1Cl,0,0.6622547,1013 -121265,Cc1ccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)c(C)c1,0,0.7571326,455 -121281,Cn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.24956374,12371 -121312,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CNC(C)=O)c2)cc1,0,0.12629314,21323 -121329,CC(=O)Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccc(C)cc1,0,0.7348763,554 -121338,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1Cl,0,0.2931596,9839 -121346,CC1CC(C)CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C1,0,0.42008886,5093 -121355,O=C(NCc1ccccc1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.18541472,17008 -121369,C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccc(O)cc1O,0,0.6410963,1211 -121372,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccco1,0,0.40758026,5425 -121373,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1,0,0.56031454,2172 -121379,CCC(C)(C)C1CCc2[nH]nc(C(=O)NN)c2C1,0,0.27207702,11021 -121398,CCc1ccc(/C=N\n2cnnc2)cc1,0,0.24327019,12791 -121420,CC(C)OC(=O)C(C)Nc1ccc(F)c(Cl)c1,0,0.20157272,15804 -121429,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1ccccc1,0,0.15691827,19243 -121473,Cc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1,1,0.6998403,736 -121490,CCOc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1,0,0.79275274,299 -121500,CC(C)OCCCNC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.25879446,11790 -121502,Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0,0.3605304,6957 -121506,N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1,0,0.5171476,2842 -121508,COc1ccccc1N=Nc1c(C)noc1C,0,0.40006265,5658 -121510,O=C1CCC/C1=C/Nc1cccc(F)c1,0,0.3862845,6066 -121518,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(Br)c3)C2=O)cc1,0,0.2451855,12660 -121522,CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,0,0.6127961,1510 -121570,N#C/C(=C\c1ccccc1)C(=O)Nc1cccnc1,0,0.51123816,2960 -121588,COCCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C,0,0.5642688,2117 -121603,Cc1ccc(CN2CCN(/N=C/c3ccc(N(C)C)cc3)CC2)cc1,0,0.30628762,9167 -121606,COC(=O)N/N=C/c1cn(CCOc2ccccc2)c2ccccc12,0,0.65111744,1120 -121609,COC(=O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1,0,0.70312726,711 -121617,Cc1cccc(/C=N/NC(=O)Cc2cccs2)c1,0,0.43584254,4686 -121621,Brc1ccc(/C=N/n2cnnc2)s1,0,0.26204944,11605 -121631,COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(OC)c1OC,0,0.7252558,592 -121638,Cc1cc(OCc2nc3ccccc3s2)ccc1N,0,0.6157972,1472 -121667,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)n[nH]1,0,0.35350254,7199 -121673,Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCC3)n1,0,0.58603895,1835 -121708,COc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1OC,0,0.37898442,6314 -121733,COC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F,0,0.23413856,13424 -121773,COC(=O)N/N=C/c1ccc(OC(=O)c2ccco2)c(OC)c1,0,0.31836572,8640 -121794,CCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.2548296,12028 -121808,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc2nc[nH]c2c1,0,0.75231326,478 -121812,COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,0,0.73635167,550 -121835,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1,0,0.09341728,22928 -121841,CCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.30683395,9146 -121849,CSc1nc2sc3c(c2c(=O)n1CC(C)C)CC(C)(C)OC3,0,0.42740604,4907 -121857,CCOc1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1,0,0.47119537,3786 -121873,C=CCn1c(O)c(C(C)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.18644588,16953 -121876,CC(C)Sc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.2893439,10049 -121881,COC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O,0,0.53981876,2480 -121891,Cc1nc(SCc2ccccc2F)c2oc3ccccc3c2n1,0,0.3616434,6919 -121896,CC1=C(C(=O)OC(C)C)C(c2ccc(C)o2)C(C(=O)OC(C)C)=C(C)N1,0,0.5150353,2885 -121902,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1,0,0.25575694,11966 -121904,O=C(NCCC1=CCCCC1)c1cc2ccccc2oc1=O,0,0.26841852,11242 -121910,O=C(c1ccccc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.26493275,11457 -121922,O=C(CBr)N1CCc2ccccc2C(c2ccccc2)C1,0,0.18898097,16726 -121927,FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1,0,0.34523526,7526 -121932,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccccc2)C1=O,0,0.6319717,1303 -121935,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccccc1,0,0.18674548,16927 -121940,CCNC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.13681656,20648 -121941,CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(F)cc1,0,0.60115224,1643 -121950,CC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,0,0.3462649,7479 -121990,O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(F)cc1)c1ccco1,0,0.20117116,15833 -122002,O=C1/C(=C\c2ccc(Cl)cc2Cl)N2CCC1CC2,0,0.62190586,1414 -122023,Cc1cccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1,0,0.12766936,21251 -122048,CCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C,0,0.4120204,5311 -122065,Cc1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.50438786,3070 -122066,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccco1,0,0.13190845,20962 -122071,O=C(Nc1ccc(F)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.24640347,12592 -122079,Cc1c(N=Cc2c(O)n(C)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.25783974,11848 -122085,COc1ccc2nc3ccccc3nc2c1,0,0.67528343,911 -122091,COc1cc(CNc2ncnc3c2[nH]c2ccc(C)cc23)cc(OC)c1,0,0.7367028,548 -122096,Nc1nc(Nc2ccccc2F)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.56262803,2137 -122110,COC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1,0,0.17052905,18165 -122120,Cc1cccc(C)c1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.15461044,19417 -122134,O=C(/C=C/c1ccccc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.5543245,2267 -122167,CCC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2,0,0.1566238,19266 -122170,Cc1cccc(C2N=C(N)Nc3nc4ccccc4n32)c1,0,0.6358942,1254 -122194,CCOC(=O)C(=O)N1c2ccccc2C(N(C(=O)C(=O)OCC)c2ccccc2)CC1C,0,0.104564816,22486 -122195,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1,0,0.14790009,19879 -122213,CC1(NC(=O)Nc2ccccc2)CCS(=O)(=O)C1,0,0.23819184,13116 -122232,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.67057395,953 -122234,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.09811697,22764 -122239,CC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12,0,0.26327717,11538 -122241,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(F)cc1,0,0.4707301,3795 -122267,CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)n[nH]1,0,0.41321206,5276 -122279,O=C1NCCN/C1=C\C(=O)c1ccc(F)cc1,0,0.45287386,4236 -122315,COC(=O)Cc1ccc(NC(=S)NC2CC2)cc1,0,0.29535055,9730 -122342,O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.28602764,10242 -122362,COC(=O)c1ccc(C2NC(=O)c3c(sc(C)c3C)N2)cc1,0,0.6605286,1028 -122378,Cn1cccc1-c1nc2ccccc2[nH]1,0,0.2539224,12092 -122386,COc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1[N+](=O)[O-],0,0.50819045,3006 -122443,c1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.6090537,1553 -122450,CCC(=NCCCn1ccnc1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.22902109,13761 -122474,C=CCC1(/C=N/O)CCOC(C)(C)C1,0,0.27464178,10871 -122476,C/C(=N\NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.48024353,3575 -122484,COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)c1,0,0.44897896,4317 -122502,Cc1cccc(N=C2NC(=O)/C(=C/c3cccn3C)S2)c1C,0,0.6289822,1332 -122512,OCCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.40352893,5545 -122521,CCOC(=O)c1ccc(N=C(C)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.25697044,11900 -122531,O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2,0,0.2842867,10338 -122563,COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C)C(=O)[C@@H]45)[C@H]23)c(OC)c1,0,0.34457323,7550 -122568,Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1,1,0.85702604,141 -122588,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1,0,0.4179373,5146 -122592,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)C)c(-c2ccccc2)c1=O,0,0.41461107,5234 -122596,COc1ccc2c(=O)c3c(=O)n(CCc4ccccc4)c(C(C)C)nc3oc2c1,0,0.3504648,7309 -122603,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccc(Br)cc1,0,0.523454,2734 -122608,COc1ccc(-c2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.4388666,4595 -122614,Cc1ccc(CSc2nnc(-c3ccccn3)n2N)cc1,0,0.30624914,9172 -122632,CC(C)c1ccc(N2C(=O)CC(NNC(=O)c3cccnc3)C2=O)cc1,0,0.25541648,11988 -122640,CCNc1nc(NCC)nc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1,0,0.7618285,421 -122648,O=C(/C=C/c1ccco1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.5706487,2031 -122652,FC(F)(F)c1ccc(Cl)c(-n2c(Cc3cccs3)n[nH]c2=S)c1,0,0.36960042,6646 -122666,Cn1c(SCc2ccc(F)cc2)nnc1-c1cnccn1,0,0.14278878,20250 -122705,CC(=NCC1CCCO1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.22941963,13728 -122717,COc1cccc(OC)c1C(=O)O/N=C(\N)c1ccncc1,0,0.25367865,12103 -122735,Cn1cnc([N+](=O)[O-])c1SCCO,0,0.37651804,6395 -122745,COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)CCl,0,0.63407826,1278 -122753,Cc1ccc(-c2nc(=S)c3c(n2Cc2cccnc2)CC(C)(C)OC3)cc1,0,0.38647282,6061 -122769,CCC(=NCc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.22972508,13702 -122771,Cc1cccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)c1,0,0.41427296,5247 -122784,CCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21,0,0.3625218,6878 -122842,COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.8246756,207 -122848,CCOC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.22397585,14145 -122854,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CC(C)C)c(=N)c32)cc1,0,0.48848912,3408 -122860,Cc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c(C)n1Cc1ccccc1,0,0.40497246,5498 -122866,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.5626188,2138 -122887,CC(C)(C)c1ccc(SCCc2ccccn2)cc1,0,0.20890614,15245 -122899,CC(=O)Nc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1,0,0.6599494,1033 -122906,CC(C)Nc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12,0,0.5539945,2273 -122912,CCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1,0,0.29823497,9590 -122916,Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C,0,0.42546973,4947 -122928,Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)no1,0,0.21437503,14858 -122940,Cn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21,0,0.31718424,8691 -122946,Cc1ccccc1Oc1nc(-c2ccccn2)nc2ccccc12,0,0.846626,164 -122957,COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(F)cc1,0,0.17055286,18164 -122959,Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3C)S2)c(C)c1,0,0.6522002,1106 -122976,COc1ccc(C(=O)N2CC(c3ccccc3)CC2=O)cc1,0,0.26947665,11178 -123102,Cn1c(-c2ccccc2)n[nH]c1=S,0,0.15879585,19081 -123108,Fc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.76062584,426 -123113,CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S,0,0.21328872,14926 -123123,CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.34734625,7440 -123129,CCCCN1CNC(=S)N(CCc2ccc(OCC)c(OCC)c2)C1,0,0.24331328,12787 -123130,CCc1ccccc1N1CN(Cc2cccnc2)CNC1=S,0,0.27640224,10768 -123138,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)c1,0,0.51632595,2859 -123153,Cc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1,0,0.3876768,6019 -123159,COc1ccc(Nc2nc(NCC3CCCO3)nc(N)c2[N+](=O)[O-])cc1,0,0.4458265,4398 -123167,CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1,0,0.8378405,180 -123176,COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)c(OC)c1,1,0.74495184,517 -123188,CC(=NCCC1=CCCCC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.22211231,14282 -123213,CC(C)Oc1ccc(CCC(=O)NNC(=O)CCC(=O)O)cc1,0,0.10825935,22312 -123248,CCn1c(SCC(=O)Nc2ccccc2C)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.26636574,11353 -123269,CC(C)Cc1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2,0,0.2766206,10753 -123278,Cc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,0,0.31780523,8663 -123290,CC1(/[N+]([O-])=C/c2ccc(Cl)cc2Cl)CCCCC1=O,0,0.6351651,1266 -123295,COc1ccc2c(=O)cc(-c3ccccc3F)oc2c1,0,0.63580424,1257 -123299,Cc1ccccc1C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.5195347,2798 -123303,CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccc(Br)cc1,0,0.5140917,2907 -123316,Cc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1,0,0.22473076,14084 -123330,COC(=O)c1ccc(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.5061375,3041 -123340,COc1ccccc1-n1c(O)c(C=NCc2ccccn2)c2ccccc2c1=O,0,0.65645194,1063 -123352,O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21,0,0.46383223,3962 -123373,CCOc1ccc(-c2noc(-c3cccnc3)n2)cc1OCC,0,0.24303009,12810 -123399,CCCn1c(C(C)NC(=O)c2ccccc2)n[nH]c1=S,0,0.16858605,18291 -123408,CC12C(=O)N(c3ccccc3)C(=O)C1C(c1ccccc1)N1CCCN12,0,0.18420167,17115 -123422,Cc1ccc(C2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1,0,0.48027188,3574 -123433,Cn1ncc2c(NCc3ccccc3)ncnc21,0,0.3853744,6098 -123458,Nc1cc(-c2ccccc2)ccc1O,0,0.42938587,4856 -123480,CCSc1cc(Cl)nc(N)n1,0,0.18865144,16758 -123481,CC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.22728789,13894 -123483,COc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1,0,0.33836338,7798 -123493,Nc1ccc2c(c1)nnn2-c1ccccc1,0,0.42167714,5045 -123496,COc1ccc(Br)c2c1C(=O)CC2,0,0.3651751,6789 -123499,CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.39452022,5832 -123501,Oc1ccc(Cc2ccc(Cl)cc2)c(O)c1,0,0.43453893,4727 -123507,CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1,0,0.30294493,9342 -123508,CCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.21470797,14834 -123520,Cn1ncc2c(Nc3ccc(O)cc3)nc(Cl)nc21,0,0.5589232,2184 -123533,CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC,0,0.24648987,12588 -123535,CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,0,0.57099915,2027 -123562,Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21,0,0.7759628,358 -123580,O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O,0,0.81119335,239 -123598,COc1cc(I)ccc1[As](=O)(O)O,0,0.29946923,9528 -123609,CC(C)CC(=O)Nc1ccc2ccccc2c1,0,0.3324103,8043 -123625,CCC1(C(=O)OC)CCc2c(cc(OC)c3ccccc23)C1=O,0,0.4758277,3675 -123632,CCCCCCCC1(C)NC(=O)NC1=O,0,0.17293859,17986 -123668,NS(=O)(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1,0,0.47391215,3713 -123669,O=C(O)c1ccccc1[As](=O)(O)O,0,0.106926434,22361 -123673,Nc1cc(N)nc(CS)n1,0,0.3016387,9403 -123680,CCN1CCN(c2nc(Nc3ccccc3F)nc(N)c2[N+](=O)[O-])CC1,0,0.54558164,2393 -123705,Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1,0,0.4385701,4602 -123709,COc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.18136878,17341 -123713,CC(C)(C)NC(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.15526915,19371 -123729,Cc1nc(NCc2ccccc2)c2cc[nH]c2n1,0,0.50350904,3090 -123732,OCCCCc1nccc2c1[nH]c1ccccc12,0,0.40715143,5435 -123734,Oc1cccc(NC(=S)Nc2ccccc2)c1,0,0.41359225,5265 -123735,CNC(=S)n1cnc(N)n1,0,0.37063444,6609 -123741,COc1cc(NC(C)=O)c2ncccc2c1NC(C)=O,0,0.4186904,5131 -123796,CCOP(=O)(Nc1ccc(C)cn1)OCC,0,0.39691463,5762 -123811,Nc1cccc(/C=C/c2ccncc2)c1,0,0.7128822,663 -123816,NCC(=O)c1cccc2ccc[n+]([O-])c12,0,0.37514976,6442 -123823,CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.15842704,19108 -123825,CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1,0,0.3482867,7403 -123837,O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl,0,0.5778149,1938 -123838,COc1cccc(NC(=S)Nc2ccc(O)cc2)c1,0,0.38403493,6130 -123841,CC(NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1,0,0.64473784,1168 -123842,CN(C)c1ccc(/C=N/NC(=O)c2cnc3ccccc3c2)cc1,0,0.6786933,887 -123845,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,1,0.5577575,2201 -123882,Cc1cc2nc(CO)[nH]c2cc1C,0,0.42786494,4896 -123916,COc1ccc(/C=C/C(=O)Oc2cc(O)cc(O)c2)cc1,0,0.78312194,332 -123939,Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.49728817,3210 -123953,CCNC(=O)Oc1ccc[nH]c1=O,0,0.14591512,20020 -123954,Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccccc1O,1,0.7174558,634 -123979,COC(=O)c1ccc(C(=O)OC)c(=O)[nH]1,0,0.19377658,16332 -123986,COc1ccc([N+](=O)[O-])cc1NC(=O)N(C)Cc1ccco1,0,0.27276844,10983 -124005,CN(C(=O)c1ccncc1)c1ccccc1,0,0.24700215,12556 -124047,CSc1nc(O)c(Nc2cccc(Cl)c2)c(=O)[nH]1,0,0.43779668,4623 -124050,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl,0,0.70285743,715 -124051,CCCCCCC(C)OC(=O)Nc1cccc2ccccc12,0,0.29259405,9865 -124065,Nc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.42155463,5047 -124091,CCOP(=O)(OCC)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.42877564,4870 -124101,CC(=O)Nc1ccc(O)cc1[N+](=O)[O-],0,0.29297,9851 -124109,CCOCc1cc(=O)[nH]c(SC)n1,0,0.18067244,17388 -124122,N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1,0,0.74081665,537 -124127,C=CCOC(=O)/C=C/C(=O)NC(N)=O,0,0.09563667,22857 -124142,CCCCCn1cnc2c(=S)nc(N)[nH]c21,0,0.26632565,11357 -124153,CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1,0,0.38900965,5973 -124158,O=[N+]([O-])c1ccc(C2=NCCO2)cc1,0,0.19721699,16088 -124177,COc1ccccc1/C=C(/C#N)C(=O)O,0,0.6010761,1647 -124207,Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2,0,0.42791465,4893 -124252,N#Cc1ncc(Cl)c2ccccc12,0,0.41491,5219 -124301,COc1ccc(C2OC3=C(Nc4cc(C)c(C)cc4N3)C2=O)cc1,0,0.7247109,596 -124302,C#Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3057474,9192 -124318,COc1cccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)c1,0,0.21475707,14829 -124328,O=C(NCCCn1ccnc1)c1ccc(Cl)cc1,0,0.25643355,11929 -124361,CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1,0,0.15359071,19488 -124364,COC(=O)c1sc(=S)n(Cc2ccccc2)c1C,0,0.27864248,10647 -124372,COc1ccc(C)cc1-n1cnnn1,0,0.2274558,13882 -124409,CN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1,0,0.22123379,14352 -124419,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.20496686,15538 -124433,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,0,0.15850778,19105 -124459,CCCCCCCc1n[nH]c(=S)n1Cc1ccccc1,0,0.13997565,20444 -124462,COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cnn(C)c3)C3=C2CC(C)(C)CC3=O)cc1,0,0.50245476,3111 -124469,CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(Cl)cc1Cl)C(N)=O,0,0.18024683,17419 -124483,Cn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(C)c1=S,1,0.4471703,4357 -124490,CCC(C)[C@H](NC(=O)NCCCOC(C)C)C(=O)OC,0,0.15134838,19653 -124495,COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O,0,0.49718285,3216 -124497,CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccc(OC)cc12,0,0.32228056,8471 -124530,CCOc1ncnc2c1[nH]c1ccccc12,0,0.47972178,3586 -124543,Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(CC(C)C)C3C2=O)cc1,0,0.22721584,13900 -124572,COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccco2)[nH]n1,0,0.75607306,461 -124628,Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1,0,0.34270862,7632 -124630,CC(Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.37136716,6589 -124636,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1,0,0.49648032,3240 -124650,CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)NC1=O)OCO2,0,0.21442936,14850 -124651,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Cl)cc1,0,0.43899968,4591 -124677,CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1,0,0.29077736,9970 -124692,CCCCn1cnc2c(=S)nc(N)[nH]c21,0,0.26632565,11358 -124708,CCCCn1c(O)c(C(CC)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.1856762,16999 -124709,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1,0,0.24442083,12717 -124744,O=C(O)c1ccc2cccnc2c1O,0,0.4251227,4958 -124761,O=C(NC(=S)Nc1ccc(Br)cn1)c1cccnc1,0,0.40410978,5518 -124775,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccccc3)CC2)C1,0,0.13966343,20464 -124781,CCCC(=O)Nc1c(-c2ccccc2OC)c(=O)c2ccccc2n1C,0,0.42518148,4955 -124785,COC(=O)C1=NNC2(C)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.35294136,7217 -124808,C=CCn1c(O)c(/C(C)=N/N2CCN(C)CC2)c(=O)[nH]c1=O,0,0.07982592,23332 -124832,COCCNc1oc(/C=C/c2ccccc2)nc1C#N,0,0.86192304,134 -124843,COc1ccc(Cn2cnc3c4cc(F)ccc4n(C)c3c2=O)cc1,0,0.51280224,2922 -124846,Cn1c2ccccc2c2ncn(Cc3ccc(F)cc3)c(=O)c21,0,0.48234648,3533 -124865,CCOC(=O)Cn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21,0,0.47225693,3760 -124867,CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC,0,0.26260582,11579 -124872,Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1,0,0.44475156,4434 -124896,O=C(O)/C=C/C(=O)Nc1nccs1,0,0.42135793,5055 -124898,NC(N)=NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.58500886,1852 -124904,CC(=O)NNC(=O)c1sc(=S)n(C)c1C,0,0.2290549,13756 -124908,COc1ccc(/C=C2\N=C(c3ccccc3Cl)NC2=O)cc1,1,0.79647326,278 -124919,Fc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1,0,0.5619891,2146 -124923,NC(=O)c1cc(C(N)=O)nc(Cl)n1,0,0.24118946,12922 -124924,Cc1cc2sc3nc(=O)n(-c4ccccc4)c(=O)n3c2cc1C,0,0.55455095,2261 -124949,CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccccc2)c1=O,0,0.44064185,4552 -124963,O=C(N/N=C\c1ccc(Cl)s1)C1COc2ccccc2O1,1,0.6617403,1017 -124970,CCOC(=O)/C(=N/Nc1ccc(OC)cc1)N1CCCc2ccccc21,0,0.3036681,9293 -125004,CCCCOC(=O)CCc1c(C)n[nH]c1C,0,0.11525082,21933 -125055,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1,0,0.21371736,14904 -125058,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2cc(Cl)ccc2Cl)S1,0,0.38178775,6211 -125064,CCCN(CCC)C(=O)CC(c1ccccc1)c1ccco1,0,0.16855979,18293 -125065,Cc1ccc(C(CCNC(C)c2cccs2)c2ccco2)cc1,0,0.45481467,4174 -125069,CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1,0,0.48122588,3554 -125077,Cc1ccc(N=C(N)N=C(N)N)cc1,0,0.28658816,10212 -125088,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1c(Cl)cccc1Cl,0,0.25463775,12040 -125098,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.5147615,2896 -125107,CN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1,0,0.22332479,14188 -125121,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc[nH]1,0,0.38740623,6028 -125140,COc1cccc(/C=N/n2nnnc2N)c1,0,0.20796373,15328 -125164,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(Cl)cc1,0,0.2767325,10749 -125172,CCOC(=O)CON1C(=O)C(=O)N(OCC(=O)OCC)[C@H]2CCCC[C@H]21,0,0.08182442,23296 -125180,CC(=O)Nc1cc(NC(C)=O)c(N=Nc2ccccc2)cc1C,0,0.34570518,7507 -125254,Cc1ccc(/C(O)=C/c2nc3cc(C)ccc3oc2=O)cc1,0,0.76861197,385 -125263,COc1ccc(/C=N/NC(=O)c2cnccn2)c(OC)c1OC,0,0.6532413,1096 -125266,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1,0,0.6099294,1545 -125271,C/C(=N\Nc1nc2ccc(Cl)cc2o1)c1ccccc1,0,0.57521486,1979 -125274,Cc1ccccc1-n1c(O)c(C=NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.6880301,812 -125284,Cc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C,0,0.1849864,17044 -125291,O=c1[nH]c(=S)[nH]c(O)c1/C=N/N1CCOCC1,0,0.1882404,16789 -125300,COc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1,0,0.5724336,2014 -125306,COc1ccccc1OCc1ccc(C(=O)NN)o1,0,0.36482948,6807 -125313,O/N=C/c1ccc2ccccc2n1,0,0.5863364,1832 -125316,Clc1cc2nc[nH]c2cc1Cl,0,0.31322202,8853 -125319,CCOc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1,0,0.070295624,23535 -125323,Nc1nc(O)c(CC(=O)O)s1,0,0.14274204,20253 -125333,CCOC(=O)c1c(CN2CCC(C)CC2)n(C)c2cc(Br)c(OC)cc12,0,0.40224418,5576 -125337,NNC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,0,0.20630108,15445 -125364,O=C(NNC(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1,0,0.35389942,7190 -125418,CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1,1,0.7216624,616 -125436,O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.5242436,2722 -125437,CN1CCN(c2ncc3c(n2)CC(c2ccccc2F)CC3=O)CC1,0,0.4075598,5427 -125469,NS(=O)(=O)c1ccc(NC2(C(=O)O)CCCC2)cc1,0,0.17901732,17516 -125481,CCOc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.3697332,6641 -125502,N#CNc1nc(O)cc(=O)[nH]1,0,0.38655996,6056 -125509,Fc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.63582474,1256 -125532,Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)c1,0,0.16304329,18747 -125539,CCOC(=O)c1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.08036291,23317 -125548,CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1,0,0.26302865,11559 -125569,CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.16264698,18784 -125574,C/C(=N/NC(=O)CNC(=O)CCc1ccccc1)c1ccc(Cl)c(Cl)c1,0,0.35266852,7229 -125623,COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O,0,0.7419174,531 -125648,Cc1ccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)cc1,0,0.17534289,17799 -125688,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCOCC1,0,0.2561518,11947 -125689,CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.07118813,23521 -125713,CCC1(C(=O)c2ccc(C)cc2)C2c3ccccc3OC(=O)C21C(=O)O,0,0.2880702,10132 -125731,CCOc1cc2c(cc1OCC)C(c1ccccc1)N(c1ccc(C(=O)O)cc1)C(=O)C2,0,0.1830792,17192 -125758,COc1ccc(OC)c(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1,0,0.69943386,741 -125846,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)nc1,0,0.47931677,3595 -125851,COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)c(C)c3)cc2c1,0,0.5702027,2035 -125866,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.36435354,6827 -125868,CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(CN(C)C)c12,0,0.55045944,2324 -125879,COc1cccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1OC,0,0.6760998,908 -125880,Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1,0,0.22488688,14073 -125883,COc1ccc(OC)c(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1,0,0.6173574,1455 -125921,N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1,0,0.46247232,3997 -125946,Cn1cccc1/C=C(\C#N)C(N)=S,0,0.56730133,2067 -125973,CCCc1nc(-c2cc3ccccc3[nH]c2=O)no1,0,0.29664287,9675 -125975,COc1cccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(C)cc3)S2)c1,0,0.15985145,19009 -126005,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1,0,0.39753485,5742 -126017,CCCC(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.11305036,22042 -126030,COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1,0,0.114057004,21994 -126037,COc1cc(NC(=O)c2ccccc2Cl)c(OC)cc1NC(=O)CN1CCOCC1,0,0.20004964,15897 -126050,COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.077090874,23401 -126056,CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.2459655,12616 -126093,Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1,0,0.19054495,16599 -126101,COc1ccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)cc1OC,0,0.12621537,21325 -126111,Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F,0,0.1728058,17997 -126119,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.7563379,460 -126144,Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1,0,0.46721333,3874 -126150,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1,0,0.52909577,2659 -126179,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1)NC1CCCCC1,0,0.14100179,20372 -126212,CCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O,0,0.039104264,23753 -126218,COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC,1,0.32127047,8519 -126240,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1NC(=O)CN1CCCCC1,0,0.3822097,6195 -126242,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19555716,16209 -126253,CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.1701095,18197 -126273,Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1C,0,0.17935787,17494 -126292,Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.12636414,21314 -126299,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3cccs3)n2)cc1OC,0,0.09698613,22805 -126302,CCc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccco1,0,0.09175378,22988 -126304,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1C,0,0.14142396,20340 -126325,Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11229712,22090 -126329,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1,0,0.09522345,22874 -126341,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)n1,0,0.11143389,22135 -126345,CCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.28910983,10065 -126346,Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1,0,0.090106755,23047 -126349,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC,0,0.12916301,21146 -126357,COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1OC,0,0.05636072,23687 -126387,CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1,0,0.24773704,12504 -126459,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.23268642,13518 -126463,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1,0,0.18187745,17304 -126480,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C,0,0.28644454,10216 -126510,O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2CC2CCCO2)CC1,0,0.08180726,23297 -126517,Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1,0,0.41970295,5105 -126541,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1,0,0.17876305,17534 -126551,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2Cc2ccco2)n1,0,0.26783884,11276 -126608,CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.39941385,5675 -126619,CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1,0,0.4675969,3866 -126645,CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.100791246,22662 -126660,COCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1,0,0.24066545,12958 -126681,Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1,0,0.2825944,10424 -126706,CCN1CCCC1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.5670742,2071 -126745,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1,0,0.31352124,8844 -126746,COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC,0,0.17130293,18108 -126750,COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1,0,0.38110977,6240 -126754,COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1,0,0.16335326,18731 -126771,Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.15972252,19016 -126787,CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1,0,0.25004375,12335 -126799,COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC,0,0.32554498,8331 -126843,COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O,0,0.27308527,10960 -126884,Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.2500525,12334 -126898,COc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2,0,0.39016446,5945 -126899,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1CC,0,0.12236494,21538 -126902,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1,0,0.20436798,15573 -126916,c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3607918,6949 -126968,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1OC,0,0.11592972,21895 -126983,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.23486322,13373 -126987,CC(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.18877909,16745 -127016,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.10526482,22446 -127026,CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1,0,0.29447198,9774 -127027,Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1C,0,0.21670936,14676 -127107,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Br)OCO2,0,0.27735463,10715 -127113,CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)ccc1c23,0,0.5988016,1678 -127123,COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.35188425,7261 -127125,CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)CC1,0,0.16417395,18646 -127128,CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.3502232,7318 -127155,CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1,0,0.37683976,6383 -127158,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21,0,0.9656584,12 -127169,O=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.13669032,20657 -127175,CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,0,0.27518335,10841 -127208,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC,0,0.07207058,23506 -127225,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2Cc2ccco2)n1,0,0.207715,15352 -127235,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1,0,0.2190916,14509 -127253,COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1,0,0.26242423,11585 -127260,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(N)=O,0,0.30937228,9023 -127310,O=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1,0,0.1459376,20019 -127328,O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1,0,0.06467787,23606 -127372,COCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15417577,19452 -127379,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)o2)n1,0,0.3586103,7030 -127391,COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.16265628,18783 -127394,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.13392879,20835 -127405,Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2cc1C,0,0.23303102,13496 -127415,O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.15073974,19690 -127417,CCOc1ccccc1-n1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cccnc1,0,0.19847047,16001 -127455,Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)CC1CCCO1,0,0.4191757,5121 -127485,Cc1ccc(C(=O)N/C(=C/c2ccc(C(C)C)cc2)C(=O)NCCCN2CCOCC2)cc1,0,0.22404502,14137 -127518,COc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.5257842,2701 -127524,Cc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1,0,0.16401966,18656 -127529,COc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC,0,0.24257864,12836 -127552,CCC1(CC)Cc2ccccc2-c2nc(NN)[nH]c(=O)c21,0,0.47638997,3665 -127612,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.21747145,14625 -127614,Cc1ccc(C)c(OCc2ccc(C(=O)NN)o2)c1,0,0.41175815,5323 -127621,COC(=O)c1ccc(Cn2cc(Cl)cn2)o1,0,0.23293976,13502 -127638,NNC(=O)c1ccc(Cn2cc(Br)c(N)n2)cc1,0,0.4948627,3273 -127647,COc1ccc(NC(=O)C2C3CC/C=C\CCC32)cc1,0,0.25259686,12168 -127662,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1,0,0.56507856,2103 -127671,CC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O,0,0.5515985,2309 -127676,Nc1nc(NC(=O)c2ccccc2Cl)nn1-c1ccccc1,0,0.4046827,5508 -127678,Cc1ccc(Nc2nc(C)c3c(n2)CC(C)CC3=O)c(C)c1,0,0.62096834,1427 -127683,COc1cccc2cc(-c3nnc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)n3N)oc12,0,0.42941248,4855 -127706,CC(O)CNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3,0,0.5439522,2415 -127716,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2cccnc2)c1C,0,0.16774188,18360 -127748,CCn1c(SCC(=O)Nc2nccc(C)n2)nc2ccccc21,0,0.23758991,13157 -127774,O=C(O)/C=C/c1ccccc1[N+](=O)[O-],0,0.5920582,1765 -127777,CCOCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.20118438,15831 -127794,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C,0,0.23490989,13370 -127837,CC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1,0,0.11718456,21835 -127852,CC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1,0,0.23328999,13481 -127858,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1,0,0.18484461,17060 -127886,O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1,0,0.091782674,22986 -127893,CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)C1,0,0.7143932,649 -127961,CC(C)N=C1NN=C(c2cccs2)C(CC(=O)O)S1,0,0.12100841,21623 -127974,CC(Sc1nncn1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1496593,19767 -127975,Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)o1,0,0.19972007,15916 -127983,CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O,0,0.6608826,1023 -128007,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.18704242,16906 -128013,CC1CCc2sc(C(=O)Nc3ccc(C(N)=O)cc3)cc2C1,0,0.34864292,7379 -128024,N#Cc1c(CSCC(=O)O)cc(=O)n2c1[nH]c1ccccc12,0,0.16850905,18300 -128037,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1Br,0,0.14452192,20119 -128051,N#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.6997482,738 -128067,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.25114542,12254 -128076,NNC(=O)c1nn(-c2ccc(Cl)cc2)cc1O,1,0.46082562,4032 -128085,O=C1CN(C(=O)CNCc2ccccc2)c2ccccc2N1,0,0.20169614,15791 -128126,CCCOC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.2586148,11805 -128134,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F,0,0.15048212,19709 -128135,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1cc(F)ccc1F,0,0.16150482,18876 -128136,CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.34194282,7663 -128168,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1,1,0.34786007,7419 -128176,O=c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2sccn12,0,0.18930286,16708 -128199,CCOc1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1,0,0.48750854,3432 -128222,Cc1cccc(OCCSc2nc(N)cc(N)n2)c1,1,0.35906953,7010 -128237,NS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)cc1,0,0.21666439,14683 -128244,COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1,0,0.47996998,3580 -128257,Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1,0,0.67183423,939 -128273,CCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O,0,0.2057279,15482 -128278,C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3,0,0.5336046,2583 -128280,O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.35745278,7073 -128298,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccccc2)=NO1,0,0.21920688,14499 -128302,COC(=O)c1sc2nc(CSc3ccc(Br)cc3)[nH]c(=O)c2c1C,0,0.42142534,5050 -128314,Nc1nc(-c2cc3ccccc3o2)cs1,0,0.53875893,2497 -128331,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.1534838,19498 -128346,Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCOCC4)cc3nn1-2,0,0.35198736,7258 -128407,O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)N1CCC2(CC1)OCCO2,0,0.13827583,20551 -128410,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O,0,0.1310622,21025 -128421,Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C(F)(F)F,0,0.094755135,22891 -128473,NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.060183372,23653 -128474,COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33085474,8104 -128497,COC(=O)c1cc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc(C(=O)OC)c1,0,0.19750342,16064 -128517,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.18358408,17162 -128531,COc1ccccc1CNC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.09601582,22834 -128601,COc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1,0,0.42682523,4920 -128610,Cn1c(=O)c2[nH]c(N/N=C(/C#N)C(N)=O)nc2n(C)c1=O,0,0.2292708,13738 -128631,O=C(O)CCCNC(=O)CCn1nnc2ccccc2c1=O,0,0.044535346,23741 -128642,CCCCOc1ncnc2c1[nH]c1ccc(C)cc12,0,0.59972495,1667 -128659,COc1ccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(Cl)cc3)S2)cc1,0,0.26118824,11649 -128663,CCCOc1ncnc2c1[nH]c1ccc(OC)cc12,0,0.589166,1802 -128680,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cccc(O)c3)sc2=O)c1,0,0.40202546,5581 -128687,Cc1c(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n(-c2ccccc2)n1C,0,0.59382766,1740 -128696,O=C(O)c1cccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)c1,0,0.4925147,3322 -128697,CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(C(=O)O)cc1,0,0.2852521,10288 -128698,C/C(=N\NC(=O)c1ccccc1O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.43179223,4802 -128699,COc1cc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc(OC)c1O,0,0.37770468,6355 -128731,O=c1[nH]cnc(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)nc[nH]c1=O,0,0.40531257,5491 -128733,Cc1ccc2[nH]c(O)c(N=NC(N)=S)c2c1,0,0.4060595,5472 -128734,Cc1nc(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n[nH]1,0,0.20248573,15731 -128739,O=C(NCC1CCCO1)C(=O)N/N=C/c1ccc(O)c(Cl)c1,0,0.19399339,16314 -128740,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(N)(=O)=O)c2)cc1,0,0.47381863,3717 -128742,O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCO,0,0.10801117,22320 -128745,COCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.25035033,12316 -128748,Nc1nnc(CSCc2ccccc2Cl)s1,0,0.19285206,16413 -128756,O=[N+]([O-])c1cc(Br)cc(C=Nc2ccc3c(c2)OCO3)c1O,0,0.6153536,1480 -128770,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O,0,0.79667795,277 -128771,O=C(Cn1cncn1)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.787784,314 -128777,CC(/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1,0,0.4331314,4757 -128788,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccccc1,0,0.6410768,1214 -128789,CCOC(=O)Cn1cc(/C=N/NC(=O)CC#N)c2ccccc21,0,0.25811508,11834 -128794,CC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1,0,0.36099666,6941 -128796,COC(=O)/C=C1/SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O,0,0.69889086,744 -128808,COc1ccc(OC)c(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1,0,0.49093762,3349 -128811,O=C(O)c1ccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)cc1,0,0.27136117,11072 -128815,Cc1[nH][nH]c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH][nH]c1=O,0,0.3975424,5741 -128822,Cc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCC4)cc1,0,0.38160425,6218 -128828,O=C(O)c1ccc(-n2c(O)c(C=C3N=c4ccccc4=N3)sc2=S)cc1,0,0.55206335,2303 -128838,CC(=O)Oc1ccc2occ(/C=N/c3cc(=O)[nH]c(=S)[nH]3)c(=O)c2c1,0,0.22243544,14258 -128840,NC(=S)N/N=C/c1coc2ccc(O)cc2c1=O,0,0.6368784,1246 -128850,COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1O,0,0.42042258,5081 -128922,COc1ccc(NN=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.12755181,21256 -128934,COc1ccc2[nH]cc(C(O)CN3CCN(c4ccccc4F)CC3)c2c1,0,0.5010341,3138 -128948,Nc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-],0,0.4853624,3474 -128966,Cc1cc2c(C)cc(=O)[nH]c2cc1NC(=O)CCl,1,0.7479897,503 -128969,Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C,0,0.40113404,5615 -128979,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCCCCNC(=O)OC(C)(C)C,0,0.13867971,20524 -129027,CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1,0,0.2318101,13563 -129030,Cc1ccccc1NCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.48299828,3520 -129031,O=C(CSc1nnc(SCc2ccccc2Cl)s1)N/N=C/c1ccc(C(=O)O)cc1,0,0.25867033,11802 -129043,Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])[nH]1,0,0.3347141,7941 -129045,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccccc1Cl,0,0.5612517,2161 -129061,Cc1ccc(N/C(N)=N/c2nc(CSc3nnc(N)s3)cc(=O)[nH]2)cc1,0,0.27129441,11076 -129069,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c([N+](=O)[O-])cc1OC,0,0.40375268,5533 -129091,CC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O,0,0.19278976,16419 -129097,C=CCNC(=S)N/N=C/c1cn(C)c2ccccc12,0,0.39724913,5755 -129109,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(F)cc1,0,0.65768105,1056 -129113,O=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)cc1,0,0.2671034,11319 -129124,O=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1,0,0.15608892,19306 -129129,Cc1cc(Oc2ccc(=O)[nH]n2)nc(Cl)n1,0,0.41375804,5256 -129139,COc1cc(/C=C2/S/C(=N/S(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC,0,0.4610339,4027 -129168,C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1,0,0.18475801,17070 -129177,COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O,0,0.45566705,4153 -129184,CCCCn1c(=O)[nH]c2nc3cc(NC(C)=O)ccc3nc2c1=O,0,0.41976964,5103 -129190,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.41321865,5275 -129194,COc1cc(/C=C2\SC(=Nc3ccc(O)cc3)NC2=O)cc(OC)c1OC,1,0.89130896,86 -129203,O=C1CC(N(O)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1,0,0.27710193,10725 -129205,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1,0,0.6372092,1242 -129227,Clc1cnc2nc(SC/C=C/c3ccccc3)[nH]c2c1,0,0.47553217,3682 -129241,NS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.6283988,1338 -129244,O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,1,0.87605816,110 -129245,C/C(=N/NC(=O)CC(=O)N/N=C(\C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.30288592,9345 -129272,Nc1nc(Nc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-],0,0.522044,2753 -129276,Cc1cc(=S)c2ccccc2[nH]1,0,0.3885171,5993 -129293,O=C(SCC(O)C(O)CS)c1cccs1,0,0.2361963,13268 -129313,O=C(O)CSCC(=O)NC1CCCc2ccccc21,0,0.033227604,23762 -129318,COc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O,0,0.28745243,10161 -129319,Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O,0,0.8783523,104 -129326,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.24116935,12925 -129336,Cc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)[nH]c2c1,0,0.47559988,3680 -129360,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)CC(C)C1,0,0.14843565,19838 -129361,C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl,0,0.17036925,18176 -129364,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)O)cc1OC,0,0.19611882,16165 -129391,COCCCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1,0,0.23099059,13615 -129399,CCOP(=O)(OCC)c1cc(C)c(O)c(C(C)(C)C)c1,0,0.50359696,3086 -129405,O=C(COC(=O)c1cccc(O)c1)NCc1ccc2c(c1)OCO2,0,0.17869188,17537 -129407,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.15760869,19184 -129442,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.05904792,23668 -129478,Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,0,0.22062616,14401 -129484,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.24667756,12575 -129485,CCOC(=O)CC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.19649313,16133 -129490,CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1,1,0.39535695,5810 -129500,CCOC(=O)N/N=C(\CCC(=O)O)c1cccs1,0,0.24323021,12793 -129502,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.092916265,22946 -129513,COc1cccc(/C=N/NC(=O)NC2CCCCC2)c1O,0,0.7587693,442 -129517,NS(=O)(=O)c1ccc(CCNC(=S)NC2CCCCC2)cc1,0,0.32985023,8147 -129522,CC(=O)NC(CC(=O)O)c1ccccc1,0,0.13951088,20476 -129557,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1OC,0,0.17502956,17826 -129567,CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1,0,0.34435323,7557 -129588,CCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OCC,0,0.11841255,21768 -129591,Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)[nH]c3ccccc3c21,0,0.5062293,3040 -129627,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1,0,0.3042417,9263 -129700,COc1ccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc1OC,0,0.7681534,388 -129722,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C,1,0.5553644,2250 -129763,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1F,0,0.15026177,19720 -129767,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2c1,0,0.3013232,9417 -129773,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(C)cc3)ccc21,0,0.19736612,16076 -129797,CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)c1cccc(C)c1,0,0.3238136,8404 -129805,CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O,0,0.1477473,19889 -129857,COc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1,0,0.31748396,8680 -129875,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.2029206,15697 -129895,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)CC1,0,0.1428839,20243 -129915,COc1ccccc1N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.0956637,22855 -129920,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1,0,0.11428459,21981 -129932,COc1ccc(N(C)C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1,0,0.32160327,8502 -129939,COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.20662318,15420 -129978,CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)c(F)c2)c1C(=O)OCC,0,0.15797286,19152 -129995,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.20594513,15469 -129998,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.43154854,4811 -130018,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.22598533,13988 -130019,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.41711217,5167 -130032,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.49962312,3168 -130041,N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.49778923,3199 -130062,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.09887069,22726 -130063,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.23179995,13565 -130067,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1,0,0.24157381,12901 -130088,Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cn1,0,0.3599431,6979 -130114,C#Cc1ccc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.33598378,7888 -130128,CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO,0,0.16782866,18351 -130137,C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.18980953,16660 -130138,O=C(Nc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.35809848,7044 -130146,NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.28673452,10200 -130153,Oc1ccc(C[C@@H]2CNC(=S)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.35392576,7187 -130160,COCCNc1nc(C)cc(-c2cc(-c3ccc(Cl)cc3)on2)n1,0,0.5539266,2275 -130163,Cc1cc(-c2cc(-c3ccccc3)on2)nc(NC2CCCC2)n1,0,0.43001965,4839 -130166,COc1ccccc1CNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.29945406,9531 -130168,Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1,0,0.5702138,2033 -130176,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.18140522,17339 -130183,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1,0,0.085867286,23171 -130184,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.066632,23582 -130191,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.09622683,22826 -130192,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O,0,0.07791644,23378 -130194,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1,0,0.118438154,21766 -130221,OC1O[C@H](c2ccc3c(c2)OCO3)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]12,0,0.3985796,5704 -130241,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2,0,0.7772949,353 -130251,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C,0,0.8859373,96 -130255,CC1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12,0,0.53608596,2549 -130266,CCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,0,0.12710778,21278 -130274,CCN1C(=O)N(S(=O)(=O)C(F)(F)F)[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.16691189,18431 -130303,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC(C)C,0,0.22309543,14207 -130331,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCOC,0,0.23132987,13590 -130333,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CC(C)C,0,0.25913933,11767 -130356,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCCO,0,0.18578272,16995 -130371,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.21580385,14750 -130412,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.4091323,5385 -130432,COCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.31245598,8883 -130440,CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.29671195,9673 -130503,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2Cc1ccc(Cl)cc1,0,0.44209376,4518 -130505,CCCCC(CC)COCCCN=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.050281007,23721 -130509,O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1,1,0.8583642,138 -130562,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1,0,0.44686455,4368 -130564,CC/C(=N\NC(N)=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.28806138,10133 -130568,Cc1cc(C)c(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1,0,0.6572697,1059 -130607,CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O,0,0.43464884,4725 -130611,O=C(O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3,0,0.16622178,18486 -130613,CC(=O)Nc1c(O)nc(C)[nH]c1=O,0,0.16460858,18599 -130644,O=C(Nc1nnc(COc2ccc(F)cc2)s1)Nc1ccccc1F,0,0.42350036,4995 -130649,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(C)c(Cl)c2)S1,0,0.31793216,8658 -130651,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1,0,0.34122282,7693 -130652,COc1cc(C(=O)Nn2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)ccc1O,0,0.64517677,1166 -130660,O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1,0,0.19269727,16432 -130664,CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccccc1C,0,0.65647376,1062 -130689,CC1=CC(c2ccccc2)n2nnnc2N1,0,0.37885845,6322 -130744,O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.49003297,3371 -130834,CCOCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1C,0,0.07642677,23419 -130842,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)cc2)cc1,0,0.06302951,23627 -130883,COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.117653,21811 -130912,Cc1ccc(OCc2nnc(N)s2)cc1C,0,0.31867477,8629 -130956,CC(C)CNC(=O)N[C@@H](CC(C)C)C(=O)O,0,0.1967184,16117 -130963,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1,0,0.56212115,2142 -130991,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C(F)(F)F)CC3)nc21,0,0.114597194,21968 -131012,Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.426996,4917 -131024,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.4908411,3355 -131051,CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1,0,0.18533735,17017 -131053,COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.24649861,12587 -131070,CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O,0,0.47170043,3775 -131119,Cc1cccc(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.1904814,16608 -131123,O=C(Cc1cccs1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.10041731,22679 -131176,Cc1ccc(CSCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.09888579,22725 -131181,OC1(c2ccc(Cl)cc2)CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1,0,0.42809704,4888 -131183,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1,0,0.2237438,14159 -131206,O=C(NNc1c(Cl)cccc1Cl)c1c(F)cccc1Cl,0,0.587377,1822 -131215,CCCc1c(C(=O)NNc2ccccc2OC)cnn1-c1ccccc1,0,0.4679314,3862 -131235,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1,0,0.31086427,8959 -131251,O=C(Nc1ccc(F)cc1)Nc1ccccc1N1CCCCC1,0,0.19284526,16414 -131259,Cc1nnsc1-c1nnc(SCC(=O)c2ccccc2)n1C1CC1,0,0.16040245,18971 -131262,Cc1onc(-c2ccccc2)c1-c1nnc(-c2ccccc2C(F)(F)F)o1,0,0.66252834,1010 -131289,O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1,0,0.17084044,18144 -131298,Cc1nnsc1-c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C1CC1,0,0.2660942,11374 -131315,CC1=NCCN1CCNC(=O)Nc1ccc(F)cc1,0,0.16098589,18919 -131318,CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(OC)cc1,0,0.45117846,4285 -131341,CC(C)(C)S(=O)(=O)c1cnc(N2CCCCC2)nc1N,0,0.15156755,19634 -131357,CC(C)(C)S(=O)(=O)c1cnc(N2CCOCC2)nc1N,0,0.16423506,18640 -131360,CC(C)S(=O)(=O)c1cnc(-c2cccnc2)nc1N,0,0.123984516,21458 -131379,COc1ccc(OCC(O)CNC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.24626209,12600 -131400,CCN/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1,0,0.21148175,15046 -131429,O=C(NNc1cc(Cl)ccc1Cl)C1CCC1,0,0.16197543,18833 -131459,CCOC(=O)c1cc(C)nc(N2CCCCC2)c1C#N,0,0.29327455,9829 -131483,CSc1nnc(-c2ccc(Br)s2)n1C,0,0.16092509,18928 -131523,COc1ccc(OCC(O)CNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1,0,0.22702774,13914 -131535,CSc1n[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.26630315,11360 -131546,Nc1ncccc1OCc1ccc(Cl)c(Cl)c1,0,0.34783098,7421 -131561,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1,0,0.44438326,4446 -131567,COc1ccc(OCC(O)CNC(=O)Nc2ccc(F)cc2)cc1,0,0.17089345,18141 -131605,N#Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.21107502,15077 -131618,O=C(O)CC1(CC(=O)NCc2ccc(C(F)(F)F)cc2)CCCCC1,0,0.16705936,18415 -131664,Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.5619498,2147 -131694,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)NC(C)(C)C,0,0.45837644,4075 -131705,COc1cscc1C(=O)O,0,0.12436355,21436 -131735,CN(C)c1cccc2cccc(N(C)C)c12,0,0.43802053,4617 -131769,CN(C)C(=S)Nc1ccc2c(c1)OCCO2,0,0.25765976,11860 -131773,Cc1cccc(-c2nc(C)cc(=O)[nH]2)c1,0,0.45332086,4220 -131790,Cn1nc(C(F)(F)F)cc1C(=O)O,0,0.13525149,20749 -131794,CSc1sccc1/C=N/O,0,0.4934617,3300 -131815,NNC(=O)Cc1csc(-c2ccccc2)n1,0,0.3572213,7081 -131817,C/C=C(\C)C(=O)NNC(=O)c1sc(-c2ccccc2)nc1C,0,0.42338297,4999 -131858,CC(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.22115754,14357 -131865,CCOC(=O)NNc1ccc(C(F)(F)F)cn1,0,0.34341168,7600 -131877,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1,0,0.38662928,6054 -131881,COC(=O)CNC(=O)CSc1ccccn1,0,0.13839935,20545 -131892,COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F,0,0.6118639,1525 -131908,O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1,0,0.17504048,17824 -131910,S=c1[nH]nc(Nc2ccc(Cl)cc2)s1,0,0.37549332,6429 -131986,Cc1onc(-c2ccccc2)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1,0,0.7971075,275 -131989,Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br,0,0.34382275,7582 -131993,CC(C)(C)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.19960292,15925 -132004,COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1,0,0.54417455,2412 -132013,CCN(CC)C(=O)Oc1cc(COC)nc(-c2ccccc2)n1,0,0.11251036,22073 -132028,COc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.35943583,6998 -132055,COc1nccc(C(F)(F)F)c1C(=O)Nc1ccc(Cl)cc1,0,0.4611933,4024 -132059,CSc1cccc(NC(=S)NN(C)C)c1,0,0.33201128,8058 -132066,COCCCn1c(=S)[nH]c(C)c(C)c1=O,0,0.1984279,16004 -132080,CC(=O)c1nnn(-c2ccccc2C#N)c1C,0,0.19677047,16114 -132086,O=C(O)c1ccc2c(c1)CCCN2,0,0.10778943,22327 -132088,COC(=O)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.29605538,9701 -132098,CN(C)c1ccncc1C(=O)Nc1ccc(F)cc1F,0,0.29139367,9933 -132112,Fc1cc(Cl)c(OCc2noc(-c3ccsc3)n2)c(Cl)c1,0,0.29331207,9826 -132124,O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1cccc(C(F)(F)F)c1,0,0.60305905,1619 -132148,COc1ccc(C(C)=O)cc1CSc1nnc(SCc2cc(C(C)=O)ccc2OC)s1,0,0.39021254,5944 -132161,COc1ccc(OC)c(C(=O)c2ccc(Cl)cc2)c1,0,0.45476234,4177 -132163,CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1,0,0.20740554,15375 -132174,CN(C)C(=S)Nc1ccc(Cl)cc1,0,0.35409734,7173 -132179,Cc1ccc(NC(=S)N2CCCCCC2)cc1,0,0.20405385,15589 -132184,CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1,0,0.43489274,4717 -132188,Cc1c(Cl)cccc1NC(=S)NCCc1ccccn1,0,0.3440338,7574 -132201,Clc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1,0,0.54466695,2404 -132202,COc1cccc(OC)c1C(=O)NNC(=O)c1cccnc1,0,0.1913866,16534 -132204,COCCCNC(=S)N/N=C/c1ccc2ccccc2c1,0,0.742239,527 -132208,Cc1nc2c(C)c(C)c(C)c(C)c2nc1C,0,0.69045377,798 -132211,Cc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1Cl,0,0.39694008,5761 -132212,COc1ccc(-n2nc(C)cc2Nc2ccccc2C(=O)O)cc1,0,0.17567973,17766 -132238,CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O,0,0.50385803,3079 -132243,CCNC(=S)NNc1ccccc1,0,0.3660523,6763 -132284,CCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1,0,0.31357715,8840 -132289,CN(C)C(=S)Nc1cccc(C(F)(F)F)c1,0,0.23443496,13406 -132309,O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.48377672,3503 -132322,NNC(=O)Cn1c2ccccc2c2ccccc21,0,0.49834615,3185 -132333,CNNC(=S)Nc1ccc(Cl)cc1,0,0.44336006,4478 -132343,CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C,0,0.1420555,20295 -132368,CN(C(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.40359494,5542 -132375,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1cccc(F)c1,0,0.42266583,5017 -132386,CS/C(Nc1cc(Cl)ccc1Cl)=C(/C#N)C(=O)c1ccco1,0,0.50898296,2994 -132392,CN(C)c1c(F)cc(-c2nn[nH]n2)cc1F,0,0.3557657,7128 -132487,CCOC(=O)C1=C(Nc2ccc(OC)cc2)OCC1=O,0,0.27397943,10904 -132493,CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)C/C2=N/O,0,0.20498773,15532 -132498,O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.3463988,7473 -132499,Cc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1,0,0.42196387,5036 -132528,COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)c(OC)c1,0,0.7917545,303 -132532,COC(=O)c1cnc(SCc2ccc([N+](=O)[O-])cc2)n1C,0,0.1411758,20360 -132574,C#CCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1CO,0,0.18313137,17189 -132577,Cc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)no1,0,0.18818995,16794 -132595,COc1cccc(C(=O)n2ccc(-c3cccs3)n2)c1,0,0.3513413,7278 -132609,O=C1NNC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1,0,0.7111855,673 -132639,Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1,0,0.12073425,21639 -132648,Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.07654585,23417 -132650,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(-c2cnco2)cc1,0,0.40550628,5485 -132652,CC(=O)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O,0,0.255516,11982 -132662,Cc1cc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2nn1,0,0.4073407,5431 -132663,COc1ccc(-c2csc(COC(=O)C(C)(C)C)n2)cc1,0,0.20536886,15510 -132668,CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)OCC,0,0.20823742,15304 -132683,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1,0,0.17132954,18104 -132693,Cc1nnsc1C(=O)N/N=C/c1ccccc1Cl,0,0.64682484,1153 -132757,O=C1Nc2ccccc2C1Cc1ccccn1,0,0.33499327,7929 -132771,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.15513933,19388 -132781,CS(=O)(=O)CCSc1ncccc1C(=O)NCc1cccs1,0,0.2203707,14420 -132782,CC(C)CNC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.30975857,9004 -132790,Cn1c(=O)c2c(nc(Sc3ccccc3N)n2C)n(C)c1=O,0,0.1963618,16144 -132812,Cc1ccc2oc(=O)n(CC(=O)N3CCOCC3)c2c1,0,0.08343086,23246 -132815,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1F,0,0.25495628,12022 -132816,O=C(Nc1ccccc1)N1CCCN(Cc2c(F)cccc2Cl)CC1,0,0.23421341,13417 -132822,COc1cccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)c1,0,0.28948566,10038 -132858,Cc1cccc(C)c1NC(=O)C(C)N1CCCCC1,0,0.18009348,17426 -132866,COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12,0,0.34622762,7483 -132872,Cc1cc(C(=O)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1C(C)(C)C,0,0.33234814,8045 -132897,CN1c2ccc(Cl)cc2C(=O)NC1c1ccc([N+](=O)[O-])s1,0,0.82149875,213 -132908,CC(C)c1ccc(NNC(=O)C2CCC2)cc1,0,0.12518403,21379 -132916,CN(NC1OC(=O)c2ccccc21)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.81574327,230 -132921,O=C(NC(=O)c1ccccc1)Nc1ccc(-c2cnco2)cc1,0,0.42847422,4879 -132937,Clc1ccc(/C=N/N2CCCCC2)cc1,0,0.2564863,11924 -132947,CN(C)c1cc(-c2ccc(F)cc2)oc(=O)c1Cl,0,0.488754,3398 -132958,N#CC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.33526587,7916 -132959,CC(=O)N1CCC(C2=NNC(=O)C2N=Nc2ccc(Cl)cc2)CC1,1,0.2955591,9724 -132969,O=C(O)CSCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1,0,0.036087368,23759 -132970,O=C(O)CSCC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.07883084,23354 -132980,O=C(Cc1ccccc1)c1ccc(Cl)cc1,0,0.30748263,9114 -133024,COc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OC,0,0.2520072,12211 -133027,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(O)c1,0,0.5562027,2232 -133045,NNC(=O)CSCc1nc(-c2ccccc2)cs1,0,0.16266872,18782 -133101,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(F)c(Cl)c1,0,0.25159588,12229 -133111,Nc1nccc(/C=C/c2ccc(Cl)cc2)n1,0,0.77053463,380 -133114,COc1ccc(-c2cn[nH]c2C)cc1,0,0.44405884,4451 -133122,O=S(=O)(NCc1ccccn1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.2170267,14649 -133153,O=C(NNc1ccc(Cl)cc1)c1c(F)cccc1Cl,0,0.3778198,6352 -133157,O=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1,0,0.27106723,11090 -133173,CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.32508203,8351 -133184,OC1(c2ccc(Cl)cc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.4460289,4394 -133217,CCOC(=O)c1nc(-c2ccccc2)sc1C(C)=O,0,0.31012172,8986 -133230,CCOC(=O)C(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1,0,0.3023464,9368 -133238,CCOC(=O)c1cc(-c2csc(COc3ccccc3)n2)on1,0,0.42721316,4911 -133306,CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)c(Cl)c1,0,0.35204774,7256 -133358,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC,0,0.1691697,18256 -133368,NC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1,0,0.41778675,5148 -133370,CNC(=S)NCCc1ccccc1,0,0.43310246,4758 -133400,Cc1cc(/C(N)=N/OC(=O)Nc2ccccc2)no1,0,0.2725106,10997 -133403,CN(C)/C=N/c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,0,0.3947851,5824 -133437,Cc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1,0,0.3293867,8166 -133468,CC1(C)CC(=O)C(N=Nc2cccc(F)c2C#N)=C(O)C1,0,0.28966516,10024 -133484,CC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1,0,0.28367454,10373 -133522,CC(C)NC(=O)NNC(=O)c1cc(COc2cc(Cl)cc(Cl)c2)on1,0,0.33210254,8055 -133525,FC(F)(F)c1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.37888798,6319 -133530,N#C/C(=N\Nc1ccc(Cl)cc1)C(N)=S,0,0.4529082,4235 -133545,Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.33030406,8127 -133547,CNC(=O)Nc1ccc2nc(C)oc2c1,0,0.2779861,10682 -133551,Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1,0,0.37705338,6375 -133557,COc1ccc2[nH]c(C(=O)NCCc3ccccc3)cc2c1,0,0.39030185,5940 -133558,COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1,0,0.5756651,1973 -133584,Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCCN1CCOCC1,0,0.24999258,12338 -133597,NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.7342009,555 -133598,CC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.48451966,3492 -133609,CC(C)(C)n1cn[nH]c1=S,0,0.20800884,15323 -133613,OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.4788585,3613 -133625,O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1ccccc1,0,0.4772886,3648 -133628,CC(C)(CC(=O)O)CC(=O)NNc1ncccc1C#N,0,0.11948959,21708 -133644,O=C(Nc1ccc(F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.12373364,21473 -133689,COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C,0,0.19625823,16154 -133691,Cc1csc2ncnc(NC3CCN(Cc4ccccc4)CC3)c12,0,0.5090392,2993 -133712,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(Cl)cc1,0,0.2738652,10913 -133720,CC(C)n1c(=S)[nH]c2cc(Cl)ccc21,0,0.2932147,9835 -133732,CC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.2260917,13978 -133755,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccco1,0,0.21108617,15075 -133775,Cc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1,0,0.5155781,2878 -133779,CCOC(=O)C(=CNNc1c(C)csc1C(=O)OC)C(=O)OCC,0,0.30723706,9125 -133847,CC(=O)c1sccc1NC(=O)CC(C)(C)CC(=O)O,0,0.14917761,19795 -133856,c1ccc(-c2ncc3ccccn23)cc1,0,0.3000921,9492 -133858,C/C(=N\NC1=NCCN1)c1ccccc1,0,0.3595256,6995 -133866,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O,0,0.022286808,23773 -133867,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1,0,0.024291292,23772 -133877,CSC(=NCc1ccco1)NC#N,0,0.3531335,7209 -133888,COc1ccc(Cc2cc(-c3ccc(F)cc3)n[nH]c2=O)cc1,0,0.5155781,2879 -133903,Cc1ccc(Sc2c([N+](=O)[O-])c(C)nn2C)cc1,0,0.59649694,1708 -133911,Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1,0,0.46092612,4030 -133912,CCOC(=O)CC(=O)Nc1ccsc1C(N)=O,0,0.16947797,18228 -133915,N/C(Cc1nc2ccccc2s1)=N\O,0,0.27018058,11145 -133925,CCCc1c(NC(=O)Nc2ccc(Cl)cc2Cl)cnn1-c1ccccc1,1,0.44220805,4514 -133929,COc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.18391393,17136 -133951,NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.5244006,2720 -133955,CCOC(=O)Cc1cc(C)[nH]c1C(=O)OCC,0,0.20075181,15860 -133964,O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccccc1,0,0.45662963,4122 -134020,NC(=O)c1ccccc1Br,0,0.28087205,10522 -134029,O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.13933475,20492 -134039,O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.21009606,15152 -134076,CC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1,0,0.33555365,7906 -134102,CC(=O)Nc1ccc2c(c1)CCCC2=O,0,0.20855069,15278 -134118,CC(C)(C)c1cc(C(=O)NNC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1,0,0.3340628,7974 -134134,Cc1cc(Br)ccc1NC(=S)N1CCOCC1,0,0.05672436,23683 -134164,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1,0,0.5981076,1691 -134184,Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccc(Cl)cc2)cc1,0,0.5208388,2776 -134186,Brc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.37591794,6417 -134187,CCNC(=S)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,0,0.5788471,1924 -134195,Cc1nc(C(F)(F)F)c(C(=O)Sc2cccc(C(F)(F)F)c2)s1,0,0.45369357,4210 -134207,CC(C)C(=O)NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.19745922,16068 -134211,COc1cc(N2C(=O)CC3(CCCC3)CC2=O)cc(OC)c1OC,0,0.5144843,2900 -134222,CCn1c(=S)[nH]c2cc(Cl)ccc21,0,0.28924274,10055 -134226,CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)no1,0,0.34481204,7544 -134250,C/C(=N\O)C(C)(C)Nc1ccccc1F,0,0.3043715,9255 -134262,Cc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1,0,0.33360514,7994 -134263,Cc1sc(NC(=O)CN2CCOCC2)c(C#N)c1C,0,0.14951542,19773 -134267,CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1,0,0.25953192,11744 -134277,CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1,0,0.26334593,11534 -134292,Cc1ccc(-c2nnc(-c3cc(C)on3)o2)cc1,0,0.4481122,4335 -134313,Cc1ccc(-c2csc(N=C(N)N)n2)c(C)c1,0,0.4046131,5509 -134318,CN=C(C)/C(C(=O)OC)=C(/O)c1ccc(Cl)cc1Cl,0,0.31214505,8899 -134319,CC(C)N(C(=O)c1ccc(-c2ccccc2F)cc1)C(C)C,0,0.34059122,7722 -134331,CC(C)c1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1,0,0.25824416,11827 -134335,FC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1,0,0.29038525,9990 -134341,Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NNC(=O)c1ccc(Cl)cc1,0,0.26600352,11377 -134353,CN1N=C(C(C)(C)C)CC1=O,0,0.24882224,12430 -134395,Nc1ccc(Oc2ccc(F)cc2)nc1,0,0.2679235,11272 -134396,O=C(NCCc1cccs1)c1ccc(Cl)cc1,0,0.24360873,12770 -134430,O=C(NNc1c(Cl)cccc1Cl)C1CCC1,0,0.17160025,18085 -134433,CC(=O)c1csc(Nc2ccccc2Cl)n1,0,0.2743848,10879 -134470,Cc1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1,0,0.3002982,9482 -134472,CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,0,0.22101666,14362 -134481,COC(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.22708227,13908 -134495,Cc1cc(CO)nn1-c1ccc([N+](=O)[O-])cc1,0,0.27613914,10780 -134497,Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccccc1,0,0.6358301,1255 -134515,COCc1[nH]c(=S)c(C#N)cc1C(=O)OC,0,0.3018604,9393 -134520,CC(=O)/C(=C\N(C)C)Sc1ccc(Cl)cc1,0,0.38224253,6191 -134561,CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1,0,0.2884817,10106 -134603,COc1cccc2sc(/N=C/N(C)C)nc12,0,0.42456493,4975 -134622,O=C1Nc2ccc(Cl)cc2C(=O)C1(F)c1ccccc1,0,0.6764083,905 -134656,CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O,0,0.21558866,14768 -134660,COc1ccc(C)c(-n2c(N)cc(=O)n(Cc3ccccc3)c2=O)c1,0,0.49513003,3266 -134681,NC(=S)c1ncc(C(F)(F)F)cc1Cl,0,0.24541056,12643 -134682,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)s2)no1,0,0.21662743,14685 -134701,CCOC(=O)N/N=C1\CCS(=O)(=O)c2ccc(Cl)cc21,0,0.39636603,5775 -134711,COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F,0,0.16248286,18796 -134719,CC(C)(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-],0,0.28943428,10042 -134721,O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.54941857,2345 -134743,CCc1ccc(S(=O)(=O)NCC(O)COc2ccc(OC)cc2)cc1,0,0.3134701,8848 -134747,Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl,0,0.5266558,2692 -134751,O=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1,0,0.24079749,12950 -134786,C/C(=N\NC(N)=S)c1cccnc1,0,0.33095258,8099 -134789,O=C(O)c1nccnc1C(=O)Nc1ccccc1N1CCOCC1,0,0.1153569,21929 -134793,O=C1NCCN1CCNS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.197445,16070 -134794,Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.61977506,1437 -134799,Cc1nc(-c2noc(-c3ccccc3Cl)n2)c(C(F)(F)F)o1,0,0.33066225,8109 -134804,CC(C)NC(=O)N(Cc1ccccc1)Cc1cccs1,0,0.17719437,17656 -134806,CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)c1C,0,0.51942825,2801 -134819,COc1cccc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1,0,0.45533118,4162 -134857,COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1,0,0.4020003,5584 -134859,COC(OC)C(C)NC(=O)NC(=O)c1ccccc1Cl,0,0.14640926,19992 -134873,Cc1cc(S(=O)(=O)Cc2noc(-c3c(C)noc3C)n2)c(C)cc1Cl,0,0.27962935,10586 -134880,COC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C(=O)OC,0,0.34549847,7516 -134882,CSc1nsc(SC)c1C(=O)Nc1ccc(Cl)cc1,0,0.3862517,6067 -134884,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc3[nH]ccc23)CC1,0,0.428008,4890 -134890,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)cc1Cl,0,0.31416336,8811 -134892,C#CCSc1nnnn1-c1ccc(OCC)cc1,0,0.23270307,13517 -134919,Nc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1,0,0.5994516,1671 -134942,CNC(=O)N/N=C(\N)c1ccccn1,0,0.40104705,5618 -134947,CCOC(=O)N/N=C1\CC(C)S(=O)(=O)c2ccc(Cl)cc21,0,0.35415405,7172 -134998,Cc1cccc(-n2nnnc2-c2cnccc2C(F)(F)F)c1C,0,0.44080624,4548 -135012,CCOC(=O)CNC(=S)SC,0,0.4090438,5388 -135030,CCCCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1,0,0.28123602,10501 -135031,Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1,0,0.19213565,16477 -135039,CN(Cc1ccccc1Cl)C(=O)c1cnccc1C(F)(F)F,0,0.22395739,14146 -135044,CC(C)Oc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1,0,0.2208796,14376 -135065,CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C,0,0.40368813,5538 -135068,COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S,0,0.47237808,3756 -135136,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)O,0,0.11570816,21903 -135152,CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)C2,0,0.12782265,21238 -135153,Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)s2)cs1,0,0.40799162,5416 -135166,Clc1ccc(OCc2noc(-c3ccsc3)n2)c(Cl)c1,0,0.29627672,9691 -135169,Cc1nc(/C(N)=N/OC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1,0,0.2825293,10429 -135197,CCCc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1,0,0.17216334,18040 -135211,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CSCC(=O)O)cc1,0,0.041534044,23749 -135214,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CC(C)(C)CC(=O)O)cc1,0,0.15836601,19110 -135225,COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1C(F)(F)F,0,0.3039576,9280 -135239,COc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1OC,0,0.14864156,19824 -135243,O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,0,0.28733382,10171 -135288,O=C(O)COCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.11943557,21709 -135303,Cc1cc(C(C)(C)C)cc(C)c1C(=O)O,0,0.20636557,15438 -135363,CC1CN(c2ccc(NC(=O)c3ccco3)cc2C(=O)O)CC(C)O1,0,0.07541719,23444 -135366,O=C(CN1CCC(C(=O)O)CC1)Nc1ccccc1Oc1ccccc1,0,0.14638442,19995 -135383,O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,0,0.13650599,20668 -135385,O=S(=O)(c1cc(Br)c(Cl)s1)N1CCCC1,0,0.1893093,16705 -135409,N/C(=N\OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1,0,0.34007,7743 -135425,O=S(=O)(c1cc(Cl)sc1Cl)N1CCCC1,0,0.23343708,13470 -135432,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1,0,0.5285999,2666 -135440,O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1,0,0.20469949,15558 -135459,CCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1,0,0.19210348,16479 -135469,CC(C)(CC(=O)O)CC(=O)Nc1cc(-c2ccccc2)[nH]n1,0,0.15519436,19379 -135475,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O,0,0.04983598,23723 -135495,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CCCC(=O)O,0,0.18655983,16944 -135497,Cc1onc(NC(=O)CSCC(=O)O)c1Br,0,0.024855617,23771 -135509,Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2,0,0.9116877,58 -135521,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1,0,0.5116688,2950 -135541,OC(c1nc2ccccc2[nH]1)C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.71369475,653 -135546,CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1,0,0.36038435,6963 -135568,Nc1c(-c2nn[nH]n2)cnn1-c1cc(Cl)cc(Cl)c1,0,0.46944213,3834 -135600,Cc1nc(C)c(C(=O)O)c(-c2cccs2)c1C(=O)O,0,0.24023947,12990 -135641,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1C(=O)O,0,0.22716255,13903 -135666,COc1nc(N)c(C#N)c(-c2ccc(N(C)CCC#N)cc2)c1C#N,0,0.6573789,1058 -135699,CS(=O)(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2n1CCS2,0,0.34866783,7375 -135705,Cn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1,0,0.18511422,17027 -135733,O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccccc1,1,0.17118862,18121 -135735,CCOC(=O)NNC(=O)NCCCCCCNC(=O)NNC(=O)OCC,0,0.17544612,17784 -135762,NC(=O)c1ccc(-c2csnn2)cc1,0,0.21916342,14503 -135784,CCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1,0,0.19550425,16212 -135785,COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1,0,0.59851986,1682 -135803,Cc1ccc(S(=O)(=O)NCc2csc(-c3cccs3)n2)cc1,0,0.38147163,6223 -135806,O=C(O)CSCC(=O)Nc1ccccn1,0,0.035554092,23760 -135838,COC(C[C@H](O)[C@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.2826312,10422 -135846,COC(C[C@@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC,0,0.20718051,15391 -135872,COC(C[C@@H]1O[C@@H]1C(=O)COCc1ccccc1)OC,0,0.3739235,6485 -135875,COC(C[C@H]1O[C@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.18766373,16848 -135876,NS(=O)(=O)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0,0.2861502,10236 -135878,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.23311366,13491 -135893,Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCc2cccc(C(F)(F)F)c2)N(C)C31,0,0.13655154,20663 -135896,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)cc1,0,0.22725827,13896 -135907,COc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1,0,0.6764365,904 -135913,CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4ccccc43)C21,0,0.12803513,21214 -135914,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.1876481,16852 -135953,COc1ccc(NC(=O)c2nc(C)c(C3(C)CC(c4ccccc4)=NO3)s2)cc1,1,0.60663515,1576 -136010,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,0,0.1927691,16421 -136023,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.0955845,22860 -136044,CCCCNc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.16370496,18693 -136083,COc1cc(OC)c2c(C)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1,0,0.3953037,5811 -136111,COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(OC)c(Cl)c3)c2)cc1,0,0.24900843,12415 -136112,CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.2728699,10978 -136118,COc1ccc(C2/C=C\CN(CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.2746348,10872 -136122,COc1ccc(-c2cccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c2)cc1,0,0.4886561,3402 -136153,CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12,0,0.33133236,8087 -136159,COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(O)cc(OC)cc2OC)cc1,0,0.16406457,18652 -136180,CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1,0,0.17119442,18120 -136185,CCCCCCCN1C=CC(=O)CC1,0,0.26305863,11555 -136193,COc1ccc(C2/C=C\CNCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.28842035,10108 -136240,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1,0,0.45672953,4119 -136242,COc1ccc(-c2ccc(C)cc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.31520832,8771 -136255,COc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.30528173,9214 -136260,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.35378984,7192 -136268,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1,0,0.27491102,10855 -136290,CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1,0,0.29802835,9597 -136297,CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.30556318,9203 -136301,COc1cc(O)c(C(CCN2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.33632475,7871 -136326,CCCN1CCC(=O)N(CCSc2ccc(C)cc2)CC1,0,0.16900858,18266 -136328,CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1,0,0.28089237,10518 -136329,COc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1,0,0.16442342,18616 -136333,CN(C)c1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.49221987,3327 -136344,Cc1ccc(F)c([C@H]2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)c1,0,0.2407579,12951 -136347,COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)cc(OC)c32)cc1,0,0.18743667,16872 -136348,Cc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1,0,0.1923385,16461 -136356,CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.28030738,10551 -136383,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(F)cc1,0,0.1392498,20496 -136406,C=C1CCN([C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)S(=O)(=O)c2ccccc21,0,0.21800564,14587 -136409,O=S(=O)(NCc1ccco1)c1ccccc1Br,0,0.23109658,13605 -136463,C=CCCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.17272604,18000 -136477,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)CC1,0,0.35644287,7106 -136486,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.13473147,20787 -136508,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0,0.22419856,14126 -136521,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.44346654,4473 -136537,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1,0,0.109254524,22255 -136538,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.114620164,21965 -136543,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,0,0.1278472,21235 -136553,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OC(C)(C)C)c1,0,0.16173236,18855 -136575,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCc3ccccc3C2)cc1,0,0.43202862,4796 -136581,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0,0.20724785,15387 -136582,Cc1cc(=O)[nH]c(=S)[nH]1,0,0.19775765,16047 -136611,CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O,0,0.32044587,8546 -136623,C[C@@]12C=CC(=O)C=C1CCC1C3CC(O)[C@@](O)(C(=O)CO)[C@]3(C)CC(O)[C@]12F,0,0.30846262,9072 -136638,Nc1ncnc2nc[nH]c12,0,0.28658882,10210 -136640,Nc1ncnc2nc[nH]c12,0,0.28658882,10211 -136652,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0,0.62201107,1411 -136655,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.51278234,2923 -136656,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.51278234,2924 -136673,CCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@]21C,0,0.24499871,12677 -136700,NCC(=O)CCC(=O)O,0,0.19231021,16463 -136716,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,0,0.6814853,862 -136736,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,0,0.13265641,20902 -136743,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0,0.47557855,3681 -136759,C=CCSSSCC=C,0,0.43245694,4780 -136760,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0,0.5857951,1840 -136779,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,0,0.30761704,9107 -136788,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0,0.31076044,8961 -136789,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,0,0.50023985,3153 -136801,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0,0.18662913,16939 -136803,CCCc1cc(=O)[nH]c(=S)[nH]1,0,0.18333425,17179 -136809,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.47909656,3605 -136826,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,1,0.43180996,4801 -136833,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,0,0.3749019,6447 -136844,CC1(C)CO[C@@H](CC(=O)O)CN1,0,0.1850489,17036 -136850,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1,0,0.45783368,4092 -136856,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0,0.2728302,10981 -136869,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,0,0.14039518,20406 -136875,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.090195246,23042 -136879,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0,0.5996757,1668 -136897,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0,0.4792558,3598 -136898,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.30919012,9034 -136900,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,0,0.13265641,20903 -136907,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0,0.45683524,4118 -136910,O=[N+]([O-])c1ccccc1,0,0.3464804,7468 -136920,CCC(C)(C)c1ccc(O)cc1,0,0.31530303,8762 -136929,CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1,0,0.1642313,18641 -136932,N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,0,0.2461895,12605 -136938,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.27456027,10875 -136951,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,0,0.61181605,1527 -136964,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,0,0.2565441,11921 -136972,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5,0,0.22191857,14299 -136973,O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,0,0.23334965,13478 -136974,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)C(C2)N(CC2CCC2)CCC314,0,0.3384994,7794 -136979,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0,0.43178472,4803 -136990,CC(C[N+](C)(C)C)OC(N)=O,0,0.25775132,11854 -137019,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.3099657,8997 -137028,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,0,0.29935968,9534 -137039,CC1=NN(c2ccccc2)C(=O)C1,0,0.24117298,12924 -137052,Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-],0,0.24732701,12537 -137056,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0,0.3923923,5893 -137057,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0,0.19195399,16494 -137064,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0,0.46492308,3932 -137068,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.32656288,8285 -137076,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0,0.22918251,13745 -137079,CNC(=O)NC(O)C(Cl)(Cl)Cl,0,0.42529047,4952 -137082,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,0,0.30637512,9165 -137087,Nc1nc(N)c(-c2ccccc2)s1,0,0.28381285,10367 -137090,CC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.58045125,1907 -137098,CCCCCCCCCCCCCCNCCO,0,0.2758046,10807 -137104,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0,0.1514216,19648 -137106,NC(=S)N=Nc1ccc(NN=C(N)N)cc1,0,0.43845,4605 -137128,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,0,0.26683393,11329 -137161,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,0,0.5576596,2204 -137166,CC1(C)SC2[C@@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,0,0.32594585,8307 -137205,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,0,0.28856733,10100 -137219,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0,0.15402915,19460 -137254,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,0,0.4032875,5550 -137263,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,0,0.24398118,12741 -137277,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0,0.35335654,7202 -137283,NC(=O)c1cccnc1,0,0.24922988,12395 -137288,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,0,0.3900373,5947 -137289,Oc1ccc(Cl)c2cccnc12,1,0.7594889,437 -137293,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0,0.7000539,732 -137305,Cc1ncc(CO)c(C=O)c1O,0,0.5772205,1950 -137310,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0,0.27387452,10911 -137319,CCCCC(CC)COC(=O)c1ccccc1O,0,0.24035804,12981 -137334,Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1,0,0.33730868,7835 -137350,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0,0.6650206,983 -137398,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0,0.25532812,11997 -137439,Nc1ccc(C(=O)O)c([O-])c1,0,0.13740395,20600 -137458,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C,0,0.35282817,7225 -137459,C=CCN1C(=O)C(CC(C)C)NC1=S,0,0.15150431,19639 -137489,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0.12659061,21306 -137492,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0,0.15458916,19419 -137497,O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1,0,0.3726884,6531 -137498,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,0,0.5176866,2832 -137516,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,0,0.17127186,18113 -137526,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,0,0.37216792,6553 -137530,CC(Cc1ccccc1)NC=O,0,0.34839204,7397 -137536,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,0.1611454,18905 -137608,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,0,0.41410753,5250 -137632,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,0,0.7598575,434 -137656,CCCCCCCCCCCCOCCCN,0,0.28911743,10064 -137663,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,0,0.68142104,863 -137696,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.20241205,15739 -137715,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,0,0.18734367,16878 -137734,COCC(C)N(C(=O)CCl)c1c(C)csc1C,0,0.8548026,149 -137744,C=Cc1ccc(S(=O)(=O)[O-])cc1,0,0.45948178,4055 -137756,CCOc1ccc(S(=O)(=O)O)c2cccnc12,0,0.4494525,4308 -137781,O=C(O)c1ccc[n+]([O-])c1,0,0.11225817,22093 -137795,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0,0.4433221,4480 -137798,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,0,0.3420403,7661 -137818,CCON=O,1,0.33739626,7834 -137850,C=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,0,0.39596415,5783 -137923,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1,0,0.14821954,19854 -137942,Cc1csc(=N)n1-c1ccc(Cl)cc1,0,0.261021,11655 -137958,N#CCCN(CCC#N)C(=O)c1ccc(Cl)cc1,0,0.22084244,14380 -137973,CN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2,0,0.5161594,2865 -137993,c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1,0,0.3690152,6665 -138000,O=C(O)CCCCCN1C(=O)CSC1=S,0,0.27630138,10771 -138008,COc1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1,0,0.29620963,9696 -138125,CCOC(=O)CSc1nnc(-c2cccc(Cl)c2)n1CC,0,0.11777432,21802 -138140,CCC1CCCCN1C(=O)Cn1c(=O)oc2ccccc21,0,0.14538854,20062 -138144,COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2,0,0.26647756,11346 -138151,Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)NC(N)=O,0,0.12418622,21450 -138156,CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.18004268,17433 -138177,Cc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,0,0.099913985,22692 -138180,Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,0,0.4228772,5010 -138190,Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1,0,0.18613441,16972 -138195,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.12554257,21358 -138232,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c1C,0,0.15457556,19422 -138240,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O,0,0.49770778,3203 -138242,Cc1ccc(C)c(S(=O)(=O)NC(CCC(N)=O)C(=O)O)c1,0,0.11420741,21984 -138284,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.09579275,22845 -138309,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1,0,0.10618432,22400 -138367,CCn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O,0,0.120445706,21657 -138431,Cc1c(NC(=O)C(C)Oc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.23479412,13378 -138436,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.2886274,10095 -138452,Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1,0,0.22283009,14231 -138473,CCc1ccc2c(CN3CCc4ccccc43)cc(=O)oc2c1,0,0.502261,3115 -138475,CSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.18009326,17427 -138488,O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,0,0.09207363,22976 -138492,CCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O,0,0.3858964,6083 -138525,Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,1,0.4751386,3689 -138560,Cc1ccnc(SCC(=O)O)n1,0,0.080449104,23315 -138573,CCOc1ccccc1OCC(=O)Nc1nnc(C)s1,0,0.15276676,19546 -138610,CC1CCCC(NC(=O)CSc2ncccc2C(=O)O)C1C,0,0.06668356,23580 -138621,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc2nccnc2c1,0,0.20978259,15177 -138640,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21,0,0.5481971,2358 -138642,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1,0,0.1673379,18396 -138656,NC(=O)c1c(N)sc2c1CCCCC2,0,0.2814936,10487 -138667,CC1CCCCN1C(=O)Cn1c(=O)oc2ccccc21,0,0.13955535,20474 -138669,Cc1nc(SCC(=O)N(C)Cc2ccco2)c2c(C)c(C)sc2n1,0,0.27873993,10640 -138670,CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.30878273,9053 -138758,CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1,0,0.1995062,15931 -138761,CN(Cc1cccs1)c1ncnc2sccc12,0,0.37750024,6359 -138779,COc1ccc2c(C)cc(SCC#N)nc2c1,0,0.5663959,2084 -138818,Cc1ccc(SCC(=O)NCCN2C(=O)CSC2=O)c(C)c1,0,0.061734643,23643 -138874,Cc1cccc(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.1888321,16740 -138907,Nc1nnc(SCCOc2ccc(Br)cc2)s1,0,0.15201879,19600 -138926,N#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1,0,0.39044195,5936 -138941,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,0,0.13918895,20498 -138956,COCCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2,0,0.1829199,17205 -139009,CCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.25858366,11807 -139013,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1Cl,0,0.16052379,18960 -139024,CN(C(=O)COC(=O)COc1ccccc1F)C1CCS(=O)(=O)C1,0,0.104159854,22503 -139069,CC(C)(C)C(=O)CSc1nccc(=O)[nH]1,0,0.12734878,21269 -139073,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21940482,14486 -139138,O=S(=O)(NC1CCCC1)c1ccccc1Cl,0,0.23854859,13088 -139142,Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1,0,0.24883606,12426 -139144,Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1,0,0.20889384,15248 -139158,Cc1cccc(OCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.18283771,17211 -139167,COc1ccc2c(c1)CCCC21NC(=O)NC1=O,0,0.4663393,3890 -139179,O=C(Nc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.286657,10203 -139265,COc1ccc(C(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1OC,0,0.16748114,18385 -139270,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1,0,0.13236734,20928 -139276,Cc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)o1,0,0.51946443,2800 -139278,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.21870705,14540 -139279,CCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,0,0.27062014,11120 -139288,CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1,0,0.3284653,8203 -139315,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.20351973,15637 -139331,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.27201682,11024 -139361,CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccccc2Cl)cc1,0,0.318166,8646 -139386,COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1,0,0.4860814,3460 -139391,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1,0,0.216364,14697 -139399,CCn1c(SCc2ccccc2)nnc1-c1cccs1,0,0.17874962,17535 -139404,Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(C)cn3)c2=O)cc1,0,0.61703455,1460 -139425,[O-][n+]1c2c(nn1-c1ccccc1Cl)-c1nonc1CC2,0,0.24030772,12983 -139460,Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.20458323,15563 -139478,Cc1cc(NS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1,0,0.15822043,19129 -139503,N#CCCN(CCC#N)c1nncs1,0,0.2683034,11251 -139523,CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1,0,0.16470529,18594 -139564,NS(=O)(=O)c1ccc(NC(=O)CSC2CCCCC2)cc1,0,0.2260902,13979 -139575,COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12,0,0.038559765,23755 -139591,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1,0,0.40550613,5486 -139611,COC(=O)CC1NCCNC1=O,0,0.20980093,15174 -139637,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.26323867,11540 -139684,CCc1nc2scc(-c3ccccc3)c2c(=O)n1N,0,0.43352804,4748 -139689,Cc1cc(C(C)(C)C)cc(C)c1COC(=O)C1CCC(=O)N1,0,0.22213097,14278 -139716,CC(=O)CCc1ccc2oc(C(=O)O)c(C)c2c1,0,0.15025666,19721 -139725,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.14058223,20396 -139736,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.27206102,11022 -139754,COCCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2ccccc21,0,0.39957345,5669 -139769,CCOC(=O)C1CCCN(C(=O)c2cncc(Br)c2)C1,0,0.15548003,19351 -139786,Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1,0,0.059206966,23667 -139787,COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C,0,0.40198413,5586 -139800,CCc1ccc(NC(=O)C(C)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1,0,0.21314792,14939 -139802,O=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F,0,0.1048088,22471 -139891,CCCCOCCCNC1=NCCCCC1,0,0.2248159,14078 -139924,CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21,0,0.3200128,8570 -139958,O=C(COc1cccc2cccnc12)NCC(F)(F)F,0,0.3506875,7298 -139974,N#CCCn1cnc2ccccc21,0,0.31122518,8944 -139990,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.23717375,13196 -139994,CCOC(=O)c1sc(=NC(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C,0,0.43290558,4768 -140026,CC1CN(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC(C)O1,0,0.16981481,18215 -140068,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.3085947,9063 -140085,O=C(Cn1nnc(-c2ccccc2)n1)c1ccccc1,0,0.25808144,11839 -140104,Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1C#N,0,0.41659248,5180 -140117,Cn1nc(C(=O)NCc2ccccc2)c2ccccc2c1=O,0,0.21064822,15111 -140123,C=CCn1c(C)cc(C(=O)COC(=O)COc2ccccc2C#N)c1C,0,0.14097445,20374 -140186,O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccco1,0,0.18320702,17187 -140196,COc1ccc(CCNC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.109798014,22229 -140202,COc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1,0,0.22256213,14251 -140271,COc1cc(OC)cc(C(=O)NCC(=O)N2CCCCC2)c1,0,0.13321282,20874 -140311,CCCn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,0,0.1974094,16074 -140332,N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,1,0.19967888,15919 -140336,CCOC(=O)CCCNC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.113068715,22040 -140375,Cc1ccc(OCCC(=O)OCC(=O)C(C)(C)C)cc1,0,0.17945543,17487 -140379,Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,0,0.15391573,19467 -140394,CCCCCN(C(=O)NC(=O)Nc1ccccc1OC)S(C)(=O)=O,0,0.18659061,16941 -140462,COc1ccc(OC)c(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.16789575,18345 -140479,CCc1nc(C)c(-c2ccccc2)c(=O)[nH]1,1,0.4225414,5023 -140503,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.12831056,21198 -140515,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,0,0.38217407,6198 -140525,Cc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1,0,0.07946048,23338 -140534,CCOc1ccc(-c2nc(CSc3nncs3)cs2)cc1OC,0,0.24506505,12670 -140573,CCOC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1,0,0.34936392,7347 -140590,CCOc1ccccc1CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.24921042,12398 -140622,C=CCN1CC(O)=C(c2ccccc2)C1=N,0,0.19201821,16490 -140683,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2N)ccc1Br,0,0.13593419,20712 -140754,COc1ccc(C(CNC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)N(C)C)cc1,0,0.25900632,11771 -140759,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.14016227,20426 -140804,CC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O,0,0.14359733,20188 -140819,O=C(COC(=O)c1ccncc1)NCc1ccccc1,0,0.14969973,19763 -140830,COC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1,0,0.10525463,22447 -140836,Cc1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.29011664,10003 -140842,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O,0,0.20227306,15749 -140855,COC(=O)c1ccc(C)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.48231357,3535 -140868,CC(C)=CC(=O)OCC(=O)Nc1ccccc1Cl,0,0.21376503,14900 -140926,CC1CCCC(C)N1C(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.14189547,20312 -140930,CN(C)CP(=O)(Nc1ccccc1)N(C)C,0,0.32885572,8184 -140938,COC(=O)c1nc(NC(=O)C(C)C)n[nH]1,0,0.1619783,18832 -140947,CCCn1c(SCC(=O)/C(C#N)=C(\C)N)n[nH]c1=O,0,0.19647987,16134 -140966,COC1CCCCC1NS(=O)(=O)c1ccccc1,0,0.18136512,17342 -140990,Cc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)n1CC1CCCO1,0,0.14233,20279 -141047,CCCc1nc2ccccc2c(C(=O)OC2CCOC2=O)c1CC,0,0.3051663,9222 -141054,CCCCn1c(SCC(=O)N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21,0,0.18541388,17010 -141120,Cc1cccc(N=C2NC(=O)CS2)c1,0,0.33871457,7783 -141166,Cc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O,0,0.6112638,1534 -141171,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1,0,0.08449148,23220 -141213,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccco2)c1,0,0.23847806,13091 -141227,CC1CCCC(NC(=O)CSc2nnnn2C)C1C,0,0.13680902,20649 -141249,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.18359403,17160 -141282,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2031456,15678 -141294,N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O,0,0.5005427,3148 -141295,COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1O,0,0.55112183,2313 -141301,CCCNC(=O)NC(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.18306836,17195 -141325,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(Cl)cc1,0,0.18835291,16778 -141366,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCc1ccco1,0,0.18867837,16756 -141468,O=C(Nc1ccccc1-c1ccccc1)c1ccco1,0,0.314884,8785 -141476,Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2)n1,0,0.30063057,9465 -141500,O=C(O)Cn1cnc2scc(-c3cccs3)c2c1=O,0,0.20155838,15805 -141503,COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.21839347,14560 -141504,CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.10722287,22350 -141513,COc1ccc(CCNC(=O)CN2CCCc3ccccc32)cc1OC,0,0.203823,15608 -141555,COc1ccc(CNC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.26530612,11430 -141560,COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,0,0.54367375,2419 -141564,COc1ccccc1NC(=O)C(C)Sc1nnnn1C,0,0.12072558,21641 -141573,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1,0,0.20674433,15411 -141574,Cc1cc(=O)[nH]c(SCc2cc(Cl)ccc2OC(F)F)n1,0,0.292521,9868 -141581,CCN(CC)CCCC(C)NC1=NCCCCC1,0,0.2634253,11531 -141588,Cc1ccc(C)c(C(=O)C(C)OC(=O)c2cccn2C)c1,0,0.27973256,10580 -141614,O=C(COC(=O)c1ccco1)Nc1cccc(Br)c1,0,0.09244568,22963 -141618,O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12,0,0.56289417,2134 -141632,O=C(CC1OC(=O)c2ccccc21)Nc1ccccc1N1CCOCC1,0,0.25097343,12266 -141647,COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1,0,0.32426172,8381 -141655,Cc1csc(SCC(=O)Nc2ccc(Cl)cn2)n1,0,0.23443842,13405 -141671,COC(=O)C(CC(=O)Nc1cc(C)ccc1C)Nc1ccccc1OC,0,0.26055643,11688 -141672,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1n[nH]c(=O)c2ccccc12,0,0.43840417,4608 -141708,Cc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.41843343,5134 -141713,CCCCCN(C(=O)NC(=O)NCCCC)S(C)(=O)=O,0,0.2113483,15054 -141729,COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C(=O)N2C)cc(OC)c1OC,0,0.24314715,12799 -141732,O=C(Nc1ccccn1)c1ccc2ccccc2n1,0,0.40836588,5405 -141745,CCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.35500604,7152 -141756,O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1,0,0.13182624,20970 -141769,COc1cc(C(=O)OCC(=O)N2CCCC2)cc(OC)c1OC,0,0.1656056,18524 -141771,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1,0,0.20731404,15383 -141793,CCCCNC(=O)Nc1ccc(Br)cn1,0,0.2563917,11932 -141809,CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N,0,0.32269326,8449 -141847,COc1ccc2c(CN(C)c3ccccc3)cc(=O)oc2c1,0,0.5043926,3069 -141855,c1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.30423778,9264 -141864,COc1cccc(NC2=CC(=O)CC(C)(C)C2)c1,0,0.22906971,13754 -141870,CSc1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,0,0.1817032,17319 -141879,Cc1ccc(CNC(=O)COC(=O)c2c(C)noc2C)cc1,0,0.1736251,17941 -141918,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1,0,0.17444274,17872 -141927,O=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1,0,0.18030933,17415 -141943,O=S(=O)(c1ccc(SCCO)nc1)N1CCCC1,0,0.15250362,19559 -141974,OC(COc1ccc2ccccc2c1)CN1CCOCC1,0,0.2020621,15766 -141986,CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2O1,0,0.13855678,20535 -141994,O=C(O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.24724221,12542 -142016,Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1,0,0.1367435,20654 -142028,Cc1cc(C)n2cc(CSc3nnnn3-c3ccc(Cl)cc3)nc2n1,0,0.18352428,17165 -142053,Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.0990756,22717 -142056,CSc1ccc(CN(C)CC(=O)NC(=O)NC(C)(C)C)cc1,0,0.22116211,14356 -142062,CSc1ncc(C(=O)O)n1-c1ccc(F)cc1,0,0.16335765,18730 -142070,Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,0,0.26319617,11543 -142097,CCCc1cc(=O)[nH]c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)n1,0,0.07984597,23330 -142117,O=c1c2ccccc2nnn1CSc1nnc(Nc2ccccc2)s1,0,0.42263004,5018 -142121,CCNC(=O)NC(=O)C(C)SCc1ccccc1C,0,0.16614923,18493 -142127,CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1,0,0.15463743,19416 -142135,Nc1nc(-c2c[nH]c3ccccc23)cs1,0,0.46601504,3897 -142141,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1,0,0.36204353,6901 -142156,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1,0,0.27169198,11048 -142179,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)o1,0,0.28511897,10295 -142201,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1C,0,0.099397816,22705 -142202,COc1ccc(N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1,0,0.4470692,4362 -142228,c1ccc2oc(SCc3cn4ccccc4n3)nc2c1,0,0.3720018,6560 -142238,CCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,1,0.4247614,4970 -142243,O=c1[nH]c2ccccc2c(=O)n1Cc1ccco1,0,0.28790864,10139 -142250,CSc1oc(-c2ccccc2)nc1C(N)=O,0,0.26148963,11634 -142255,Cc1cc(=O)cc(C)[nH]1,0,0.21840453,14556 -142278,COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1,0,0.24432774,12720 -142281,N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1,0,0.16326071,18734 -142321,COc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1,0,0.12413676,21454 -142330,Cc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)s1,0,0.21196362,15012 -142333,COc1ccccc1N1CCN(C(=O)C(F)F)CC1,0,0.20418847,15579 -142352,CN(C)c1cccc(C(=O)OCC(=O)NCC2CCCO2)c1,0,0.0990071,22721 -142403,Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.13873123,20522 -142409,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.26050785,11689 -142414,CCOC(=O)CCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.09083391,23021 -142416,CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N,0,0.13665195,20659 -142426,Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.1314844,20995 -142451,CCC(C)n1c(SC(C)C#N)nc2ccccc2c1=O,0,0.24813275,12476 -142462,COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC,0,0.165495,18530 -142482,CC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.13723755,20615 -142517,O=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.265527,11418 -142520,CC1(C)Cc2cccc(OCC(=O)O)c2O1,0,0.18937112,16692 -142535,CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C(C)=O)c2)nc1,0,0.30871513,9057 -142548,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1,0,0.08006915,23324 -142595,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1,0,0.37333146,6506 -142671,O=C(CN1C(=O)c2ccccc2C1=O)N1CCCCC1,0,0.07395585,23469 -142691,Cc1ccc(C)c(NC(=O)c2ccccn2)c1,0,0.48866865,3401 -142705,CCN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21461995,14838 -142738,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2C)s1,0,0.24837384,12459 -142746,Nc1ncnc2c1cnn2-c1ccccc1,0,0.5361776,2547 -142754,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1,0,0.16452247,18605 -142765,Cc1cc(=O)oc2cc(N)ccc12,0,0.46887422,3844 -142800,O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)cc1,0,0.31127468,8939 -142811,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1,0,0.09934773,22709 -142820,Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.17412059,17895 -142850,O=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCC(F)(F)F,0,0.12036847,21662 -142862,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)cc1,0,0.22525969,14044 -142891,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0,0.32542315,8336 -142899,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.13006426,21093 -142903,COC(=O)c1ccc(OC(=O)c2ccccn2)cc1,0,0.28102514,10511 -142906,CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCC4)c1N,0,0.40026182,5651 -142914,O=C(O)Cn1c(-c2cscn2)nc2ccccc21,0,0.1449175,20090 -142917,C/C(N)=C(/C#N)C(=O)CN1CCCCC1,0,0.22319253,14200 -142920,CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.16682294,18435 -142944,Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1,0,0.20401825,15592 -142975,COc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1,0,0.4005464,5636 -143020,Cc1ccc(/C(COc2ccccc2O)=N\O)cc1,0,0.5071491,3028 -143066,Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1,0,0.41950768,5111 -143088,Cn1cnnc1SCNC(=O)C(F)(F)F,0,0.14691517,19958 -143094,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.32857752,8194 -143095,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.26161912,11629 -143098,O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1,0,0.07410461,23466 -143122,CCOc1ccc(N2CC(C(=O)NCc3ccc(F)cc3)CC2=O)cc1,0,0.15769151,19172 -143124,COCCn1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O,0,0.12315683,21503 -143126,CCOC(=O)Cc1csc(SCC(=O)Nc2cccc(C#N)c2)n1,0,0.17940274,17489 -143199,CSc1c(CC(=O)NCCO)n(C)c2ccccc12,0,0.14364587,20183 -143222,Cc1cc2c(N3CCCCC3C)ncnc2s1,0,0.2398804,13013 -143233,Cc1ccc(-n2c(=O)cc(N3CCc4ccccc4C3)[nH]c2=O)cc1,0,0.36184156,6914 -143239,CCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.13965069,20465 -143283,Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1,0,0.24134529,12915 -143305,CCCCCn1c(S(=O)(=O)O)nc2ccccc21,0,0.22753537,13877 -143327,COc1ccccc1NC(=O)C(O)C(O)C(=O)Nc1ccccc1OC,0,0.2484167,12456 -143339,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc(OC)c1OC,0,0.13964494,20466 -143341,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3cccc(OC)c3)ccc2CO)CC1,0,0.23157632,13576 -143350,O=c1c2cccnc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1,0,0.31180802,8916 -143355,COc1ccccc1CNC(=O)Nc1cccs1,0,0.21381536,14898 -143362,COC(=O)c1nnn(-c2nonc2N)c1-c1cccs1,0,0.2979779,9600 -143374,COc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,0,0.29596716,9703 -143386,CC(C)N(C)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.2507021,12288 -143400,COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.19524823,16238 -143471,COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC,0,0.60072494,1654 -143488,COc1ccc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2c1,0,0.17817475,17571 -143504,COC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1,0,0.17136572,18101 -143517,CCC(C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1,0,0.16962166,18219 -143551,CCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1,0,0.16644093,18464 -143585,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1,0,0.13504723,20759 -143616,CCOC(=O)C1CCN(Cc2cnc(NC(=O)OC)s2)CC1,0,0.19087276,16572 -143643,CC1CCCCC1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.19870237,15986 -143665,CCCCN(C)CCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O,0,0.19105335,16556 -143668,COC(=O)C(C)C1Sc2ccccc2NC1=O,0,0.2581016,11836 -143689,CCCCNC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.15863699,19091 -143696,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(OC)cc1,0,0.22203088,14292 -143724,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCC1CCCO1,0,0.16693617,18430 -143771,COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,1,0.401224,5610 -143787,CCC12CN3CC(CC)(CN(C1)C3c1ccc(OC(C)C)cc1)C2=O,0,0.27926219,10614 -143799,CC(C)CN(CCCNC(=O)CC1Oc2ccccc2NC1=O)CC(C)C,0,0.14317973,20223 -143844,CCCNC(=O)Cc1ncn[nH]1,0,0.25086194,12273 -143849,CC(=O)c1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.29685953,9661 -143857,CCCCCC1CCC(C(=O)O)CC1,0,0.20876898,15260 -143866,CN(C(=O)COc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.15529281,19366 -143867,COC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.44567463,4405 -143879,COCC(C)NC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.2504209,12310 -143887,COc1ccc(-c2ccc(C(=S)N3CCN(C(C)=O)CC3)o2)cc1,0,0.20775172,15348 -143888,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)no1,0,0.25884002,11787 -143936,COC(=O)c1c(C(C)=O)cnc2ccc(Br)cc12,0,0.24494693,12680 -143943,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.39883032,5690 -143954,c1ccc(-c2n[nH]c3ccccc23)cc1,0,0.43897286,4592 -143962,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1,0,0.18456683,17085 -143964,O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.22513811,14054 -143994,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2F)CC1,0,0.10854099,22296 -143995,COc1ccccc1-c1nc2n(n1)C(c1ccc(Cl)cc1)C(C(N)=O)=C(C)N2,0,0.5392363,2489 -143997,CCc1nc(C)cn1S(=O)(=O)c1cc(Br)ccc1OC,0,0.33302975,8020 -144031,CCc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1,0,0.26277387,11570 -144041,COc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(C)cc43)CC2)cc1,0,0.23669668,13233 -144048,CC1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1,0,0.16949488,18227 -144075,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1,0,0.18384533,17144 -144092,COCCN1C(=O)c2ccccc2C(C(=O)NCc2ccco2)C1c1c[nH]c2ccccc12,0,0.3924373,5891 -144095,CCN(CC)CCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.15401082,19463 -144097,CCOC(=O)c1sc2cccc(F)c2c1N,0,0.5278298,2676 -144106,CN(C)C(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1,1,0.121207945,21613 -144108,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.38457343,6121 -144125,CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,1,0.3953855,5808 -144146,CCC(C)NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.09310432,22940 -144165,Cc1cccc(NCc2ccccc2O)c1,0,0.37581116,6421 -144170,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1,0,0.27596438,10796 -144177,COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.21320875,14932 -144196,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.17739703,17636 -144198,O=C(CSc1nccn1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.10818318,22314 -144219,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)c1,0,0.09831753,22748 -144223,COC(=O)CCC(=O)Nc1ccc(NC(C)=O)cc1,0,0.12117084,21616 -144262,NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.19633602,16148 -144273,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1C,0,0.20755202,15366 -144284,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1,0,0.12488581,21398 -144321,CSc1nncn1/N=C/c1cc(Cl)ccc1F,0,0.2598653,11724 -144331,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.21133564,15057 -144333,O=C(NCCN1CCOCC1)c1cc(-c2ccc(F)cc2)on1,0,0.24362928,12766 -144352,CN(C)CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.19299664,16397 -144354,CCn1c(C)cc(=S)c2ccccc21,0,0.32727233,8251 -144368,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.24780793,12500 -144451,CCN(CC)CCCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.1250813,21390 -144479,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)c1,0,0.1581373,19140 -144484,O=C(NCc1cccs1)c1cccnc1C(=O)O,0,0.14423355,20139 -144501,CCOc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.3929852,5878 -144517,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1,0,0.53468776,2568 -144569,COc1ccccc1N=c1oc2cc(O)ccc2cc1C(N)=O,1,0.7372842,547 -144585,CCOC(=O)c1nnn(C(CC)C(=O)Nc2cc(C)ccc2OC)c1C(=O)OCC,0,0.16097444,18922 -144614,O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,0,0.19581139,16189 -144616,COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21,0,0.15249422,19560 -144623,COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1,0,0.75110465,484 -144646,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccc(C)cc2)c1=O,0,0.15876715,19083 -144695,CCC(C)NC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,0,0.08189761,23294 -144707,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1,0,0.26210207,11602 -144713,O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccco1,0,0.15207855,19594 -144718,COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccs1,0,0.3047363,9245 -144727,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.15780282,19167 -144734,CCn1c(=NC(=O)CSC(C)=O)sc2ccccc21,0,0.24119829,12921 -144748,CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O,0,0.62108916,1425 -144750,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.23461123,13391 -144765,COc1ccccc1NC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,0,0.1491714,19796 -144794,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCc1ccc(OC)cc1,0,0.2358458,13297 -144820,O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.21666886,14682 -144828,CCC1Sc2ccccc2N(CC(=O)NCCC(C)C)C1=O,0,0.11378062,22012 -144851,Cc1ccc2c(c1)N(CC(=O)NC1CCC(C)CC1)C(=O)CO2,0,0.12008804,21678 -144862,C/C(O)=C(/N=O)C(=O)Nc1ccccc1,0,0.27955106,10594 -144864,COc1ccc(-c2noc(CCC(=O)Nc3cc(OC)ccc3OC)n2)cc1,0,0.14720657,19937 -144873,CCn1c(N)c(C(=O)NCCCOC)sc1=S,0,0.24388207,12748 -144875,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2cccnc2)CC1,0,0.12397759,21459 -144881,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c(OC)c1,0,0.075694546,23430 -144882,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,0,0.08832352,23103 -144884,COc1cccc(C(=O)c2cc3ccc(O)cc3oc2=O)c1,0,0.678984,885 -144900,COc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1,0,0.24112402,12928 -144943,Cc1cccc(N2CCN(C(=O)Cn3ccc4ccccc4c3=O)CC2)c1C,0,0.31787482,8660 -144986,CCC1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O,0,0.4310676,4824 -145027,O=C(/C=N/O)NCC1CCNCC1,0,0.31438243,8803 -145029,CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.26516756,11441 -145046,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1,0,0.19886303,15973 -145047,CC1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCN2CCOCC2)CC(C)O1,0,0.22656082,13937 -145098,CCSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.33407924,7973 -145100,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14462781,20112 -145103,COc1ccc(C2=NOC(C(=O)N3CCOCC3)C2)cc1OC,0,0.23468038,13389 -145105,CCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1,0,0.14234838,20278 -145110,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1F,0,0.2841282,10348 -145116,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1,0,0.24962604,12364 -145121,CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.49152705,3337 -145128,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3ccco3)CC2)c(C)o1,0,0.21387446,14891 -145138,CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.2549419,12023 -145155,COC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(CCCC1=O)N2,0,0.26805773,11263 -145158,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,0,0.24207208,12859 -145171,S=c1[nH]ncn1/N=C/c1ccccc1,0,0.22020729,14430 -145186,Cc1cc2nc(C)n(CCCNC(=O)Nc3ccc(C#N)cc3)c2cc1C,0,0.53138304,2618 -145228,Cc1nc2ncnn2c(C)c1CCC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.111941956,22110 -145231,O=C(O)CCC(=O)CCC(=O)c1ccccc1,0,0.20614733,15455 -145242,CC(=O)c1cc2cc(O)ccc2o1,0,0.3131235,8858 -145275,CCN1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1,0,0.10839798,22304 -145297,O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccco1,0,0.2113793,15052 -145319,O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1,0,0.20542088,15504 -145325,CCn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21,1,0.21833181,14566 -145327,NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.2552679,11998 -145355,CC(C)NC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1,0,0.24232936,12850 -145366,CCN(CCNC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccc1,0,0.17753355,17624 -145397,CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O,0,0.54875296,2351 -145443,COc1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)c(OC)c1,0,0.43220434,4788 -145449,CCOC(=O)N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1,0,0.10619256,22399 -145454,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1,0,0.3161369,8734 -145476,CC1CCCN(C(=O)Cn2c(-c3nonc3N)nc3ccccc32)C1,0,0.16441594,18619 -145485,O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1,0,0.5419855,2447 -145535,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCN1CCOCC1,0,0.14415604,20142 -145544,CCc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.29685622,9662 -145557,O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1,0,0.7252948,591 -145592,COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)no2)c1,0,0.5476448,2366 -145610,O=C(O)c1cccnc1SCc1ccccc1,0,0.10355245,22530 -145617,CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.32805502,8225 -145641,COc1ccccc1C(=O)N1CCN=C1SC,0,0.2136593,14908 -145661,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1,0,0.20010757,15894 -145666,Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2nc(C)nc2n1,0,0.3056509,9196 -145671,COc1cccc(C=Nc2cc(C)on2)c1O,0,0.41130224,5336 -145690,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1,0,0.2032209,15672 -145698,CCCS(=O)(=O)NCc1cn2cccc(C)c2n1,1,0.1486976,19820 -145701,CCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,0,0.14560458,20041 -145703,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CNC(CC)CO)cc12,0,0.25765637,11861 -145715,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1,0,0.21515222,14794 -145727,O=C1C=C(c2ccccc2)OC2(CCCC2)O1,0,0.21111013,15072 -145765,O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1,0,0.3866802,6052 -145798,O=C(CSc1nc(O)cc(=O)[nH]1)Nc1ccc2c(c1)CCC2,0,0.13369884,20845 -145814,COc1ccc(CNC(=O)c2cc(-c3ccco3)on2)cc1,0,0.38199994,6205 -145817,CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1,0,0.2786175,10650 -145844,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,0,0.09285674,22953 -145848,CC(C)CSc1nnc2[nH]c(=O)cc(N)n12,0,0.1295606,21119 -145853,O=C(CN1C(=O)CCSc2ccccc21)Nc1ccccc1,0,0.17864056,17540 -145861,Cn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21,0,0.19450545,16290 -145874,CCCCCCNC(=O)Cc1nc2nc(C)cc(C)n2n1,0,0.14186898,20313 -145885,COc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.13513952,20755 -145895,CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)C1,0,0.26010627,11711 -145909,CC1CCC(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1,0,0.1224428,21536 -145920,COc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc1OC,0,0.47676632,3659 -145927,COc1ccc(OCc2cccc(C(=O)O)c2)cc1,0,0.08285144,23266 -145939,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccccc2)c1,0,0.25714743,11887 -145948,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)c1,0,0.22462057,14092 -145964,CC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1,0,0.22531304,14039 -145967,COCCCNC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.118414186,21767 -145985,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1,0,0.21467182,14836 -146006,COc1ccc(NC(=O)c2ocnc2C)cc1OC,0,0.27705646,10726 -146068,CCC(=O)NCCCOc1ccccc1,0,0.16524395,18545 -146130,CCOC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.22683218,13924 -146173,COc1ccc(NC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1,0,0.29809415,9594 -146181,Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.25745806,11869 -146188,CSc1ccccc1NC(=O)c1noc2c1CCC2,0,0.22288328,14221 -146201,c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.5925469,1757 -146203,CC(=O)N1C(C(=O)O)CSC1c1cccc(C)c1,0,0.104320005,22498 -146205,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCc1ccco1,0,0.15059087,19694 -146217,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)cc1,0,0.18782456,16828 -146238,Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.46841872,3851 -146258,CCOC(=O)c1[nH]c(C)c(C(=O)NCC2CCCO2)c1C,0,0.25035876,12315 -146373,O=C(c1csc2c1CCCC2)N1CCN(c2ccccc2)CC1,0,0.25567096,11972 -146390,CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(C)c3)nc2N1,0,0.33777568,7818 -146412,COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC,0,0.5581863,2193 -146414,CC(O)c1nc2ccc(Cc3ccc4nc(C(C)O)[nH]c4c3)cc2[nH]1,0,0.75549835,463 -146428,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3,0,0.2842996,10337 -146430,Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.3322038,8052 -146432,COc1ccc(-c2noc(CCC(=O)N(C)c3cccc(C)c3)n2)cc1,0,0.21038751,15136 -146434,COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.29882222,9560 -146474,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1,0,0.10315076,22551 -146482,COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC,0,0.5811466,1898 -146486,CCCN1CCN(CCCNC(=O)C2CCCN(c3nc4ccc(OCC)cc4s3)C2)CC1,0,0.24085605,12946 -146488,O=c1n(-c2ccccc2)c(=O)n2n1CCC2,0,0.35775122,7062 -146496,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1,0,0.2257272,14004 -146523,C/C(=N\O)C(=O)NCc1ccccn1,0,0.20191583,15771 -146535,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C(C)=O)c1,0,0.14002179,20440 -146564,O=C1CSC(c2ccccn2)N1c1cccc(Cl)c1,0,0.25694376,11901 -146570,CSCCC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.19379278,16330 -146590,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1,0,0.15834372,19111 -146591,CC(C)CCN1CC(C(=O)NCc2ccccc2)CC1=O,0,0.1355649,20730 -146601,O=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1,0,0.14708872,19945 -146602,CCC(C)NC(=O)C1CCN(C(=O)N(C)C)CC1,0,0.11552729,21915 -146667,Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4,0,0.5769171,1954 -146680,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccccc2Cl)CC1,0,0.09568537,22853 -146725,CCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.3692307,6659 -146786,CC(O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1,0,0.29536352,9729 -146813,CC(C(N)=O)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.13574469,20722 -146826,COc1ccc(NC(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1,0,0.3649249,6803 -146834,COc1ccc(Cl)cc1NC(=O)Cn1cccc1,0,0.09545194,22867 -146850,O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1,0,0.28644115,10217 -146876,COc1ccccc1OCC(O)Cn1nc(C)cc1C,0,0.21371666,14905 -146878,Cc1ccc(CNC(=O)Cn2ccc3ccccc3c2=O)o1,0,0.3061566,9176 -146880,COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)c1OC,0,0.37386087,6490 -146887,CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1,0,0.11438513,21975 -146897,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1cccc(C)c1,0,0.18621702,16970 -146916,NC(=O)c1cccn1Cc1ccccc1Cl,0,0.22631207,13965 -146976,COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC,0,0.36616567,6757 -147010,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1,0,0.13273385,20894 -147021,COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1,0,0.12763965,21253 -147026,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)OCc1ccccc1,0,0.28671825,10201 -147042,CCCOc1ccc(-c2nc(N)n[nH]2)cc1,0,0.34583965,7501 -147057,COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1,0,0.20527707,15517 -147076,Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1,0,0.2613402,11642 -147080,CC(C)Nc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1,0,0.31680235,8712 -147089,Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccco3)cnn2-c2ccccc2)cc1,0,0.36763337,6712 -147108,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4F)CC3)[nH]c2=O)cc1,0,0.23264083,13519 -147160,CC(C)OCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.19876333,15983 -147182,COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1,0,0.5647806,2107 -147195,Cc1oc2cc(OCC(=O)O)ccc2c(=O)c1Oc1ccccc1,0,0.40394017,5525 -147196,Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1,0,0.3924564,5889 -147214,COCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0,0.18004827,17431 -147217,CC(C)CCN1CC(C(=O)NCc2ccc(F)cc2)CC1=O,0,0.09446295,22901 -147229,COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.11414737,21987 -147230,O=C(O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.24802962,12482 -147240,COc1ccc(CN2CC(C(=O)NCCCOC(C)C)CC2=O)cc1,0,0.1269549,21286 -147251,COc1ccccc1NC(=O)CS(=O)(=O)c1cccc2nsnc12,0,0.21871457,14539 -147262,CCSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC)=C(C)N2,0,0.18528947,17021 -147268,O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCN(c2ccccc2)CC1,0,0.1368734,20641 -147280,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(F)cc3)c(C)c2c1,0,0.320147,8562 -147327,CCOC(=O)C1CCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)CC1,0,0.20937362,15214 -147335,CCOC(=O)c1sc(=S)n(-c2cccc(OC)c2)c1N,0,0.29984728,9505 -147364,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)C3)cc1OC,0,0.2299179,13682 -147377,COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc(OC)c1,0,0.23420244,13419 -147391,Cc1cc(NC(=O)c2cc(C)on2)n(-c2ccccc2)n1,0,0.42136726,5054 -147402,COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2)c1,0,0.1229614,21510 -147423,CCCCN(C)C(=O)c1coc(=O)c2ccccc12,0,0.18822014,16792 -147451,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.25416908,12075 -147453,COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)cc1OC,0,0.41829556,5138 -147460,CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1,0,0.22487193,14075 -147497,CCOCC(=O)Nc1c(C(=O)OCC)oc2ccccc12,0,0.17312156,17976 -147555,CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12,0,0.22553353,14018 -147564,COCC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1,0,0.15550932,19349 -147593,CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.2303673,13659 -147600,CCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.3011826,9424 -147601,Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1,0,0.4000484,5659 -147617,C#CCSc1nc(-c2cccs2)ccc1C#N,0,0.49798268,3194 -147625,Cc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCCC4)c2C)cc1,0,0.28891864,10077 -147648,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCOC)cn2C,0,0.18935049,16698 -147670,Cc1nn(C(C)C(=O)O)c2ccccc12,0,0.103566825,22529 -147680,CCC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(F)cc3)C(C)C)ccc21,0,0.13844547,20540 -147704,CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.1773964,17637 -147728,CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=CN(C)C,0,0.658778,1047 -147732,COc1ccccc1-c1cc(N)n[nH]1,0,0.33828577,7800 -147736,Nc1nnnn1/N=C/c1ccccc1C(F)(F)F,0,0.27074248,11112 -147756,COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1,0,0.4748069,3700 -147764,COc1ccc(-c2cc(C(=O)NCC(C)C)no2)cc1,0,0.23469616,13386 -147765,O=C(O)CSc1sc(=S)sc1SCC(=O)O,0,0.18338348,17173 -147780,CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.2275964,13870 -147829,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1OC,0,0.73731846,546 -147849,COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1,0,0.49588144,3256 -147857,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.19119361,16547 -147865,CCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1,0,0.3007656,9452 -147878,Cc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O,0,0.22708143,13909 -147880,Clc1ccc(Cl)c2sc(N3CCOCC3)nc12,0,0.40211496,5579 -147888,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.14356054,20191 -147892,Cc1ccc(NC(=O)CCCC(=O)O)c(Br)c1,0,0.11602597,21893 -147916,O=CNCC(=O)NC1CCCCCC1,0,0.35965946,6987 -147928,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C,0,0.41179788,5320 -147930,Cn1c(=O)cc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21,0,0.25461012,12043 -147933,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.13002546,21095 -147945,CCOC(=O)c1c(C)c(C(=O)NCc2ccccc2OC)c(C)n1C,0,0.31805497,8655 -147953,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)o1,0,0.19941625,15943 -147984,Cc1ccc(-c2cc(=O)[nH][nH]2)c(C)c1,0,0.50160855,3123 -147985,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1,0,0.24582903,12622 -147998,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.1743994,17877 -148000,COc1cc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc(OC)c1,0,0.089519404,23068 -148029,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1,0,0.49937266,3171 -148037,CCN(CC)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.39705214,5759 -148056,COc1ccccc1-c1nc(C(F)(F)F)c(OC)o1,0,0.38899764,5974 -148071,Cc1ccc(S(=O)(=O)NCc2csc(C)n2)c(C)c1,0,0.24823079,12467 -148086,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.24451749,12715 -148130,CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12,0,0.29204717,9899 -148150,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1,0,0.40423918,5513 -148168,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC)cc1,0,0.1803799,17412 -148201,CCCC(=O)NCCCc1nc2ccccc2n1CCC,0,0.13693473,20635 -148215,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)o1,0,0.40352133,5546 -148224,COc1cc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc(OC)c1,0,0.3647389,6814 -148242,C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC,0,0.21076918,15100 -148287,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2,0,0.34671733,7460 -148299,CCCCn1c(C(C)NC(=O)COC)nc2ccccc21,0,0.1926656,16437 -148302,O=C(Nc1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.2453912,12647 -148328,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1,0,0.16366568,18699 -148333,CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,0,0.10837119,22307 -148346,CCOCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.13223211,20936 -148363,Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)nc1,0,0.1542863,19443 -148367,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.24306177,12806 -148368,CC(C)N(C)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.28395846,10354 -148389,Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1,0,0.3620314,6902 -148411,CCN(CC)Cc1csc(C(N)=O)c1,0,0.18401335,17129 -148442,Cc1cc(=O)oc(C)c1C(=O)NCCC(C)C,0,0.1825532,17238 -148454,CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.09416594,22910 -148459,COC(=O)CSc1nsc(SCC(=O)OC)n1,0,0.37318182,6511 -148472,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCOCC4)nc32)cc1,0,0.08545156,23192 -148516,COC(=O)C(CCSC)NC(=O)CNC(=O)C1CCCCC1,0,0.15144327,19645 -148521,CCOC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21,0,0.18218766,17272 -148530,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1Cl,0,0.22286002,14226 -148534,CCOC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.23482515,13376 -148537,COc1cccc(NC(=O)N2CCC(N3CCCCC3)CC2)c1,0,0.14747377,19918 -148542,CC(C)(C)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2,0,0.1187745,21750 -148560,Cc1cc2cc(CCNC(=O)c3ccc(Br)o3)c(=O)[nH]c2cc1C,0,0.40045187,5638 -148584,COc1cccc(C(=O)N(CN2CCCC2=O)c2cc(C)on2)c1,0,0.23984921,13014 -148615,Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)cc1,0,0.23451659,13398 -148647,CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1,0,0.33638883,7869 -148652,CCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1,0,0.12635908,21315 -148686,CCCN1CCN(CCCNC(=O)CN2C(=O)COc3ccccc32)CC1,0,0.113270335,22031 -148732,CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.25929156,11758 -148744,CC(=O)Nc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)cc1,0,0.24384904,12754 -148758,Cc1ccc2nc(C)c(C)nc2c1N,0,0.71992135,627 -148761,CCOc1ccccc1NC(=O)CSc1nccn1-c1ccccc1,0,0.18864118,16759 -148780,O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1,0,0.22150226,14327 -148788,COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21,0,0.48958072,3382 -148799,C#CCSc1nsc(SCC#C)c1C#N,0,0.3140304,8820 -148811,CCc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1,0,0.5532659,2285 -148847,Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21,0,0.18288068,17209 -148853,Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.23118658,13598 -148858,COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.25452673,12048 -148859,COCCN(CCOC)c1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.4983198,3187 -148865,CC(C)N1C(=O)CCC1C(=O)NCCc1ccccc1,0,0.11400171,22000 -148925,CCOC(=O)C(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.20306703,15683 -148932,CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1,0,0.6518675,1110 -148944,CCCCOn1c(C)c(C(=O)OCC)c2c3no[n+]([O-])c3ccc21,0,0.24922985,12396 -148946,OCCSc1nnc(Nc2ccccc2)s1,0,0.19509275,16250 -148963,O=C(c1c[nH]c(=O)n(-c2ccccc2)c1=O)N1CCc2ccccc21,0,0.44400772,4455 -148993,CCOCCCNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.14170165,20323 -149005,Cc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1,0,0.6629137,1008 -149016,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC,0,0.17566149,17769 -149019,Cc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cl,0,0.24715257,12546 -149024,COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1,0,0.68633515,824 -149079,O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1,0,0.25902814,11770 -149107,COc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1,0,0.13577975,20721 -149122,COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1,0,0.11813991,21782 -149123,COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)C5CC=CC(C)C5C4=O)c3)CC2)cc1,0,0.1208515,21632 -149147,O=S(=O)(c1ccccc1)N1CCSC1c1ccco1,0,0.2988047,9565 -149163,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.21373142,14902 -149169,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(C)=O)c1ccccc1,0,0.1315261,20990 -149183,Cc1cc(Cl)ccc1OC(C)C(=O)O,0,0.29431334,9782 -149200,COc1ccccc1-n1nc(C(=O)O)c2ccccc2c1=O,0,0.21139222,15051 -149224,CCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)Cc2ccccc2)C1,0,0.2748988,10856 -149232,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)c(OC)c1,0,0.098357245,22746 -149266,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1,0,0.2701298,11147 -149271,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1,0,0.17465939,17856 -149276,CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccco2)cc1,0,0.162718,18777 -149295,CCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16430525,18630 -149307,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1c2ccc(F)cc2CCC1C,0,0.28800404,10135 -149308,Cc1ccccc1-n1c(=O)cc(N2CCC3(CC2)OCCO3)[nH]c1=O,0,0.30925235,9031 -149332,CCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2,0,0.1730681,17978 -149334,Cn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,0,0.17950849,17482 -149354,COc1ccc(-n2c(=O)cc(N3CCOCC3)[nH]c2=O)cc1,0,0.29761955,9622 -149357,NC(=O)c1cc2ccc(O)cc2oc1=NCc1ccccc1,0,0.60434526,1601 -149396,COC(=O)c1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.28957585,10032 -149419,C=C(C)Cn1c(CCCNC(=O)CC)nc2ccccc21,0,0.10608088,22407 -149428,CCOc1cc(-c2noc(N)c2C(=O)OC)cc(OCC)c1OCC,0,0.5073219,3026 -149435,COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)c(OC)c1OC,0,0.47642726,3664 -149436,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.055111792,23692 -149446,O=C1NC(=O)C2(CCC(C(=O)O)C2)N1,0,0.16043168,18969 -149456,Cc1ccc(NC(=O)Nc2cccs2)cc1,0,0.29727274,9635 -149462,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1C,0,0.20449756,15569 -149475,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2,0,0.20344439,15648 -149484,COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC,0,0.66616887,976 -149489,CCCN(CCC)CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.26022723,11704 -149504,CCC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.18902375,16721 -149507,CC1CCCCN1Cc1ccc(-c2nn[nH]n2)cc1,0,0.12051822,21655 -149533,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1,0,0.20147377,15813 -149538,COc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,0,0.1725465,18019 -149567,Nc1cccc2cnccc12,0,0.3747401,6455 -149603,CCOc1cc2[nH]c(=S)n(CCCOC)c(=O)c2cc1OCC,0,0.3035112,9305 -149617,COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2)c1C#N,0,0.42353797,4994 -149637,CCn1cc(C(=O)NCc2ccco2)c2cc(OC)c(OC)cc2c1=O,0,0.25884148,11786 -149690,CC(=O)NCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.1956541,16199 -149706,O=C1NC2(CCCCC2)N=C1c1ccccc1,0,0.30632192,9166 -149721,CC(C)CC(=O)CN1C(=O)C2(OCCO2)c2ccccc21,0,0.138158,20556 -149756,CCOc1ccc(-c2cc(CCCC(=O)NCCCOC)no2)cc1,0,0.1293377,21134 -149761,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1,0,0.35009027,7323 -149767,CN(C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1,0,0.0880932,23110 -149794,CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.13223794,20934 -149800,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1,0,0.17000403,18202 -149805,Cc1ccc(/C=N/n2c(C)nnc2C)s1,0,0.4517414,4269 -149862,CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(C)c1,0,0.8257174,203 -149896,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,0,0.15939932,19039 -149908,CCCS(=O)(=O)N1CCCC(C(=O)NCCN(CC)CC)C1,0,0.22644393,13949 -149911,Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc3C2)[nH]c1=O,0,0.41583923,5194 -149918,CC(=O)Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,0,0.1799258,17445 -150001,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.2975585,9627 -150009,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Br)cc1,0,0.1754833,17779 -150038,CC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.12897055,21162 -150069,CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC,0,0.27046195,11123 -150092,O=C1C2CCCN2C(c2cccc(Cl)c2)N1c1ccccn1,0,0.2148648,14820 -150096,CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.21457373,14842 -150127,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1C,0,0.39999118,5662 -150143,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.13683155,20647 -150154,COCCNC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.0876798,23118 -150156,CCOc1ccc2nnnn2n1,0,0.22735943,13889 -150159,Fc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12,0,0.605578,1590 -150160,O=C(O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.16953908,18223 -150165,COc1cc2c(cc1OC)C(/C(C#N)=N\O)=NC(C)(C)C2,0,0.4914565,3340 -150168,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1,0,0.4961515,3249 -150188,O=C(O)Cn1nnc(-c2cccs2)n1,0,0.12802784,21217 -150194,C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1,0,0.30280927,9350 -150206,COC(=O)c1cc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc(C(=O)OC)c1,0,0.2802417,10554 -150239,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cccc(OC)c2)C1=O,0,0.28699228,10188 -150243,CC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.19246577,16451 -150250,O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)cc1,0,0.39077064,5928 -150255,CCOC(=O)Nc1ccc2c(c1)Sc1ccccc1N2C(=O)CCN1CCOCC1,0,0.37849754,6337 -150261,CCc1cccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1,0,0.39334676,5868 -150295,COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C)cc1C,0,0.18815196,16797 -150327,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1,0,0.474918,3696 -150335,COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.17968586,17469 -150347,Clc1cc(Cl)c2nc(N3CCCC3)sc2c1,0,0.41695055,5171 -150381,CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,0,0.1768753,17681 -150402,COc1ccc(-c2cc(C(=O)NC(C)C)no2)cc1,0,0.32571006,8324 -150421,CCOC(=O)CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.18195069,17292 -150435,O=C(O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.18253598,17239 -150455,Cc1ccc(CN2CCN(CC(=O)NCc3ccc(Cl)cc3)C2=O)cc1,0,0.3115952,8922 -150460,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.31054112,8973 -150464,COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.39461622,5829 -150474,O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCC2,0,0.3816396,6216 -150514,CCOC(=O)CC1Sc2ccccc2NC1=O,0,0.19870095,15987 -150515,CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.210357,15139 -150522,O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.35561743,7134 -150632,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)c1,0,0.09935023,22708 -150647,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.394237,5846 -150656,CCOCCCNC(=O)c1c(C)c(C(=O)OCC)n(C)c1C,0,0.2776493,10703 -150696,CCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1,0,0.29708257,9650 -150709,COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1,0,0.40192303,5589 -150719,COc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC,0,0.40564254,5480 -150732,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)O)sc2n1,0,0.1951759,16242 -150738,CC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.14130749,20352 -150741,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.21058968,15118 -150756,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1,0,0.23773573,13147 -150762,CC(=O)c1c(C)nc(-c2ccc3c(c2)OCO3)n1O,0,0.46022442,4044 -150778,CN(CCC#N)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.20259947,15719 -150791,CCOc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.13232337,20930 -150795,O=C1CSC(c2cccc(F)c2)N1c1ccccc1F,0,0.2999621,9500 -150805,CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)CS2,0,0.12209883,21559 -150845,Cc1cc(=O)oc(C)c1C(=O)NCc1c(F)cc(F)cc1F,0,0.27703303,10727 -150856,N#CCCn1ncc2ccccc21,0,0.21903679,14516 -150870,CCOC(=O)C1CCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1,0,0.13624994,20684 -150885,CCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21,0,0.14839311,19842 -150889,COc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCN(C)CC1,0,0.13601911,20706 -150902,COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.5146735,2897 -150914,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1,0,0.15510169,19392 -150943,COCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.2248931,14071 -150953,COc1ccc(N2CCN(C(c3ccco3)c3sc4nc(C)nn4c3O)CC2)cc1,0,0.30495977,9238 -150979,CCC(C)NC(=O)C1(C)CCC(=O)N1Cc1ccccc1OC,0,0.049788345,23725 -150998,CN(C)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1,0,0.8648884,129 -151006,CCCCC(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.15043989,19711 -151047,CCCS(=O)(=O)N1CCCC(C(=O)NCCCOCC)C1,0,0.17991804,17446 -151104,CCCOC(=O)NC(CC)COC(=O)Nc1cccc(C)c1C,0,0.12041235,21660 -151127,COCCn1c(=S)[nH]c2ncccc2c1=O,0,0.21971528,14468 -151129,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CSc2ncn[nH]2)cc1,0,0.07407008,23467 -151136,CCN(CC)CCC(=O)NC(C)(C)Cc1ccc(O)cc1,0,0.31429243,8807 -151182,CC(=O)c1cccc(NC(=O)Nc2cccs2)c1,0,0.18823667,16791 -151194,COc1ccccc1N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,0,0.23900017,13066 -151203,CCCS(=O)(=O)N1CCC(C(=O)NCCc2ccc(C)cc2)CC1,0,0.15517178,19384 -151214,CCCC(=O)c1cc2cc(Cl)ccc2oc1=O,0,0.3167263,8713 -151218,Cc1cc2c(cc1C)/C(=C\C(N)=O)NC(C)(C)C2,0,0.5968848,1706 -151222,Cc1ccc(NC(=O)Cn2cccc2)cc1Cl,0,0.11022981,22204 -151226,Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1C,0,0.5557497,2242 -151235,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.18483344,17062 -151248,COc1ccc(OC)c(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1,0,0.28593564,10252 -151289,O=C(NCc1ccccc1)c1cc(-c2cccs2)on1,0,0.28482926,10311 -151294,COC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.2452934,12654 -151306,COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1OC,0,0.2622141,11594 -151340,O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1,0,0.28372452,10371 -151350,COCCn1c(=NC(=O)CSC(C)=O)sc2cc(F)ccc21,0,0.20890473,15246 -151380,Cc1cc(C)nc(NS(=O)(=O)c2cccs2)c1,0,0.30072,9459 -151387,Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,0,0.4145562,5236 -151411,CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1,0,0.11386194,22007 -151412,Cn1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc2sccc21,1,0.38222718,6194 -151446,Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C,0,0.3632584,6856 -151455,COc1ccc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc1,0,0.2662203,11368 -151461,CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3,0,0.18769203,16842 -151468,O=C(CCn1cccc1)NCc1ccc(Cl)cc1,0,0.12914999,21148 -151487,C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.11395233,22001 -151494,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21,0,0.17216854,18038 -151497,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.24994315,12343 -151511,CN(C)c1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1,0,0.5158001,2875 -151524,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(NC(C)=O)c4)sc3n2)cc1,0,0.43876263,4599 -151527,O=C(CCc1nc(-c2ccccc2F)no1)NCCc1ccccc1Cl,0,0.11942531,21710 -151571,CCCCOC(=O)c1ccc(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)cc1,0,0.104844816,22466 -151579,CCCCN(CCCNC(=O)C1CCCN(S(=O)(=O)CC)C1)Cc1ccccc1,0,0.19542679,16220 -151610,COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1,0,0.5609785,2164 -151631,Cc1ccc(C(C#N)N2CCOCC2)cc1,0,0.21620823,14715 -151638,COc1cccc(-n2c(SCC(=O)NCCC3=CCCCC3)nc3n[nH]c(C)c3c2=N)c1,0,0.3007643,9453 -151650,O=C(O)CCN(CCC(=O)O)S(=O)(=O)c1ccccc1,0,0.16468516,18595 -151654,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.1613491,18888 -151659,COc1ccc(NC(=O)CCn2nc(C)cc2C)cc1,0,0.25866726,11803 -151666,CCN(CC)CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.22975151,13698 -151688,CCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.2725314,10994 -151713,COc1cccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.17844895,17548 -151745,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O,0,0.11343992,22023 -151758,CCc1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.2810721,10509 -151765,CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(F)cc1,0,0.47000426,3818 -151769,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccc(C)cc3)n2)o1,0,0.12082744,21633 -151770,CCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.2577421,11855 -151806,CCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1,0,0.08744307,23126 -151840,COCCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.15224451,19577 -151845,COc1ccc2cc(C(=O)NCc3ccco3)c(=Nc3ccc(C(=O)O)cc3)oc2c1,0,0.3731684,6512 -151878,COc1ccc(C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2C)cc1OC,0,0.3484412,7394 -151896,CC(=O)c1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.1326912,20898 -151927,CCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,0,0.19431172,16303 -151928,CC(=O)Nc1nc(C)nc(C)c1C(C)=O,0,0.25798956,11841 -151931,CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1,0,0.2565852,11915 -151935,CC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1,0,0.115003824,21944 -151952,CCc1noc(C)c1C(=O)N1CC(C)OC(C)C1,0,0.20692337,15402 -151959,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.18936478,16695 -151974,CC(C)Oc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1,0,0.17225498,18031 -152000,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1OC(F)F)C1=C(CCCC1=O)N2,0,0.31942618,8596 -152006,CCOc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.30052406,9471 -152026,COc1cc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O,0,0.30628017,9170 -152039,O=C(NCc1ccco1)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.21826799,14570 -152052,Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)no1,0,0.23400325,13437 -152055,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc12,0,0.42519736,4954 -152061,CCOc1ccccc1N(C)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.21595378,14736 -152089,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.33514664,7924 -152139,CCC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.16426215,18635 -152164,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.28809652,10131 -152178,CCc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)s1,0,0.29615015,9699 -152188,CCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C,0,0.06994913,23540 -152195,CCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1,0,0.21758826,14615 -152218,CCOc1ccc(NC(=O)c2ccccc2OC)cc1,0,0.3406624,7718 -152236,COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.16008034,18987 -152241,Cc1ccc(C)c(CN2CCNC2=O)c1,0,0.22208333,14286 -152266,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,0,0.17312993,17975 -152269,CCC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(=O)CC)C(=O)CC,0,0.22791627,13843 -152272,CCCCCOC(=O)NCCOC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.10437574,22496 -152278,CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1,0,0.217673,14611 -152289,CCOC(=O)C1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1c(OC)cccc12,0,0.28500107,10303 -152352,COc1ccc(N=Cc2c(O)[nH]c3ccccc23)cc1OC,0,0.43532544,4703 -152353,CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1OC,0,0.26871145,11219 -152393,COc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1,0,0.19441536,16297 -152411,CCCCN(C)Cc1c(C)[nH]c2c(Cl)cccc2c1=O,0,0.48682505,3448 -152426,O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1,0,0.2748613,10858 -152437,O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F,0,0.13530864,20747 -152455,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.2240437,14138 -152469,Cc1nc2sc(C(c3cccc(F)c3)N3CCC(O)CC3)c(O)n2n1,0,0.40496802,5499 -152499,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1,0,0.111757435,22123 -152510,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1,0,0.27747867,10709 -152511,CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12,0,0.24047107,12976 -152516,CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,0,0.15514384,19387 -152540,COc1ccc(-c2noc(CCC(=O)NCc3cc(Br)ccc3OC)n2)cc1,0,0.15001011,19739 -152569,Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.19653668,16130 -152577,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO,0,0.2129535,14953 -152579,CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2,0,0.29632252,9690 -152621,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.39763576,5738 -152623,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,0,0.2753248,10830 -152626,CCOC(=O)c1cccc([P+](=O)O)c1,0,0.1989038,15969 -152630,O=C(O)CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.112613544,22070 -152634,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1,0,0.25511405,12009 -152670,CCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.24781178,12499 -152697,Cc1cc(C)c(S(=O)(=O)Nc2ccc[nH]c2=O)c(C)c1,0,0.3176599,8675 -152735,CCCc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.40062964,5634 -152736,COc1cccc2cc(C(=O)NCC3CCCO3)c(=O)oc12,0,0.23593615,13286 -152746,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.15497099,19399 -152777,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OCC)c1,0,0.24882965,12427 -152784,O=C(CCc1nc(-c2ccccc2F)no1)NCc1ccco1,0,0.1864332,16956 -152792,Cc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,0,0.26363465,11522 -152814,CSc1nc(-c2ccco2)nn1S(C)(=O)=O,0,0.23457184,13392 -152820,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.1899662,16647 -152824,O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1,0,0.35276553,7226 -152841,C=CCOc1ccccc1CNn1nnnc1N,0,0.15212896,19591 -152882,COc1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1,0,0.4353167,4704 -152883,O=C(O)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.20825824,15299 -152884,COc1cccc(OCCCCN2CCCCC2)c1,0,0.2532833,12128 -152898,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12,0,0.58952475,1796 -152911,CN(C)C(=O)CSc1cccc2cccnc12,1,0.41690168,5174 -152927,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1OC,0,0.53642726,2541 -152942,COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.42698365,4918 -152958,Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1,0,0.19547062,16216 -152959,Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.25480226,12030 -152966,C=CCc1c(C)nc(SC(C)C)[nH]c1=O,0,0.1083506,22308 -152970,Cc1ccc(CSc2nnc(-c3cccs3)n2C)cc1,0,0.22021376,14429 -153000,CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1,0,0.07419486,23462 -153013,CCCCn1nnc(NC(=O)c2ccco2)n1,0,0.15481712,19407 -153045,CSc1ccccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.1519596,19604 -153109,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.3403093,7733 -153153,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O,0,0.15364425,19482 -153154,COc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2cc1OC,0,0.31934413,8601 -153156,c1ccc(-c2csc(N3CCCCCC3)n2)cc1,0,0.2582222,11828 -153179,COC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1,0,0.07886192,23353 -153182,CCC(=O)c1ccccc1OCCSc1nc(C)cc(=O)[nH]1,0,0.18652414,16948 -153185,Cc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C,0,0.15330881,19509 -153188,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N,0,0.13351437,20858 -153194,COc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1Cl,0,0.22038065,14418 -153196,CCOC(=O)c1oc2cc(OCC(N)=O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.27483118,10862 -153206,CCOC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)o1,0,0.1916185,16510 -153218,O=C(Nc1cccnc1)Nc1ccc(F)c(Cl)c1,0,0.21689454,14659 -153225,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N2CCCc3cccc1c32,0,0.117092595,21841 -153239,CC1CCc2nc(NCCO)nc(C(F)(F)F)c2C1,0,0.31780273,8664 -153250,COCC(=O)Nc1cc(OC)ccc1OC,0,0.15787856,19158 -153268,C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.2839112,10358 -153294,Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1,0,0.28342584,10386 -153295,Cc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1,0,0.15133265,19654 -153346,COc1ccccc1CNc1nc2nc(C)cc(=O)n2[nH]1,0,0.31622556,8727 -153368,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.2936684,9810 -153370,Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Cl,0,0.22841375,13801 -153408,O=C(Nc1c(F)cc(F)cc1Br)C1CCCO1,0,0.21445513,14848 -153420,COCc1cc(C)nc(NC2CCCCC2)c1C#N,0,0.39318058,5872 -153507,CCCOc1c(OC)cccc1C1CC(=O)Nc2cc3c(cc21)OCO3,1,0.781614,340 -153519,COc1cc(NC(=O)c2cc3nc(C)cc(C)n3n2)c(OC)cc1Cl,0,0.5639485,2125 -153526,CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1,0,0.21254516,14976 -153549,CCS(=O)(=O)n1nc(NCc2cccc(OC)c2)nc1NCc1cccc(OC)c1,0,0.3694471,6652 -153556,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c(C)c1,0,0.4533774,4217 -153563,CCN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,0,0.11021043,22205 -153591,COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,1,0.2851579,10294 -153596,COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,0,0.39575765,5798 -153636,CCOCC(=O)Nc1ccccc1C(=O)OCC,0,0.14324726,20216 -153638,Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12,0,0.54059845,2465 -153661,Cc1ccc(C(=O)CC(C(=O)O)n2cccn2)cc1,0,0.17738673,17639 -153678,CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.23742379,13177 -153690,COc1ccccc1N1C(=O)CC(Sc2nccc(C)n2)C1=O,0,0.45530778,4163 -153696,COC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.40035874,5645 -153697,COCCNc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.22064777,14398 -153711,CCOc1ccc(C(=O)NCC2CCCO2)cc1,0,0.1972521,16086 -153722,O=C(O)CSCc1c(F)cccc1Cl,0,0.06563206,23593 -153737,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.26143157,11639 -153750,CC(C)C(NC(=O)c1ccccc1)C(=O)NC1=NCCS1,0,0.17664066,17696 -153776,Cn1nc(C(=O)NC2CCCCC2)c2ccccc2c1=O,0,0.21264753,14972 -153785,O=C(NCCSc1ccccc1)c1ccccc1,0,0.28041482,10546 -153795,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1,0,0.31145293,8927 -153805,CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(O)cc12,0,0.5123867,2935 -153850,COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1581398,19138 -153863,CCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.32163125,8501 -153873,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,0,0.2734162,10942 -153877,CS(=O)(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.20408878,15586 -153883,COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1,0,0.23312373,13489 -153886,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1,0,0.12800919,21221 -153887,O=C(Nc1ccc(F)cc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1,0,0.5771601,1952 -153904,COc1ccccc1CC(=O)N(CCC#N)CCC#N,0,0.27379775,10917 -153909,CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F,0,0.37975588,6286 -153941,CCOCCCNC(=O)c1ccc(OC)cc1,0,0.27223724,11012 -153953,COc1ccc(Nc2oc(COc3cccc(C)c3)nc2C#N)cc1,0,0.64759386,1151 -153964,CCc1ccc(C(=O)N2CCCC2)s1,0,0.16638082,18471 -154003,O=C(O)c1ccc2cccc(Cl)c2c1O,0,0.17583291,17757 -154012,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.18573001,16996 -154016,CCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.18630768,16968 -154041,COc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1,0,0.14016472,20425 -154042,COC(=O)c1sc(NC(=O)c2cc3c(s2)CCCC3)nc1C,0,0.3413772,7688 -154056,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1,0,0.44757488,4346 -154068,CC(C)NS(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1,0,0.10367582,22525 -154104,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1,0,0.13981056,20454 -154119,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(C)c2)CC1,0,0.12494787,21394 -154124,Cc1ccc(C)c(C(=O)NCc2ccncc2)c1,0,0.19560306,16203 -154173,COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1,0,0.3461868,7486 -154182,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1OC,0,0.22330424,14193 -154184,Cc1cc(C(=O)Nc2ccccn2)cs1,0,0.24410072,12732 -154193,Cn1c(=O)n(Cc2ccccc2F)c2ccccc21,0,0.2641387,11495 -154195,Cc1ccccc1OCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1,0,0.104652114,22478 -154204,CC(C)(C)c1ccc(S(=O)(=O)NCCOCC(F)(F)C(F)F)cc1,0,0.23165737,13573 -154232,CC1CN(S(=O)(=O)c2ccccc2)CC(C)O1,0,0.20338124,15658 -154246,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.20117818,15832 -154294,CC(=O)NC(C)C12CC3CC(CC(CC(=O)O)(C3)C1)C2,0,0.1879696,16815 -154310,COc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,0,0.43351522,4750 -154330,NC(=O)CCn1c(=O)oc2ccccc21,0,0.10271128,22570 -154335,CC1CCCCN1C(=O)c1cc(F)c(F)cc1Cl,0,0.3222365,8474 -154341,Clc1ccc2c(N3CCCC3)ccnc2c1,0,0.36554587,6780 -154343,CCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.14378637,20167 -154366,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,0,0.14884661,19812 -154391,CCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1,0,0.23374774,13453 -154418,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1,0,0.090496644,23032 -154425,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1,0,0.16397914,18660 -154429,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.13969612,20463 -154451,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2)CC1,0,0.16793412,18342 -154457,Cc1ccc(Nc2nnns2)cc1C,0,0.25525233,12000 -154460,CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1,0,0.40472192,5505 -154480,O=C(NC(Cc1ccc(F)cc1)C(=O)O)c1ccccc1,0,0.14237154,20276 -154484,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.11824219,21774 -154488,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.0983611,22745 -154490,CCOc1cc(C(=O)Nc2ccon2)cc(OCC)c1OCC,0,0.27840412,10661 -154491,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,0,0.11189506,22114 -154495,COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N,0,0.39356616,5862 -154500,Oc1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1,0,0.7988015,272 -154502,O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1,0,0.30951065,9016 -154510,Cc1nc(NCc2ccccc2)[nH]c(=O)c1CCC(C)C,0,0.22092153,14371 -154517,COc1cccc(C(C#N)N2CCCCC2)c1O,0,0.27196443,11029 -154536,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC,0,0.36607164,6762 -154544,Cc1ccnc(NC(=O)CCC2COc3ccccc3O2)c1,0,0.26256406,11581 -154569,COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1,0,0.14993513,19745 -154579,CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1,0,0.5974828,1700 -154597,CCc1nnc(NC(=O)C2CCC2)s1,0,0.21006843,15155 -154622,C=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0,0.25506034,12011 -154647,COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.25195405,12215 -154656,Cc1cc(C)c2nc(C(F)(F)F)nc(N3CC(C)OC(C)C3)c2c1,0,0.51153606,2953 -154683,CCC(Sc1ccc(C(=O)O)cc1)C(=O)O,0,0.114822395,21952 -154702,CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.26736236,11307 -154703,O=c1[nH]c(=O)n(C2CCCO2)cc1Br,0,0.17599596,17745 -154760,CCC(Oc1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.27319488,10950 -154761,Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1,0,0.61247367,1517 -154802,COC(=O)CSc1nc(NC(C)C)nc(N2CCOCC2)n1,0,0.14299615,20234 -154812,CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12,0,0.32135087,8513 -154820,COc1ccc(C)cc1NC(=O)C1CC(=O)OC12CCCCC2,0,0.17487217,17840 -154821,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C)CC2)c1,0,0.21486522,14819 -154824,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12,0,0.14046192,20403 -154825,CCc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.39046746,5934 -154831,Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccco1,0,0.5012016,3134 -154840,CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.26194268,11610 -154845,O=C(O)C1CC=C(Cl)CC1C(=O)NCc1ccccc1,0,0.18951309,16680 -154859,COc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl,0,0.3341029,7971 -154874,CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3,0,0.49652869,3239 -154876,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1,0,0.9528307,21 -154882,O=C(COc1cccc(C(F)(F)F)c1)NCCCN1CCCC1=O,0,0.121408634,21596 -154885,N#Cc1ccccc1CSc1nc(O)cc(=O)[nH]1,0,0.21354057,14911 -154889,O=C1OCCC1Sc1nnc(-c2ccc(Br)cc2)o1,0,0.301013,9432 -154926,COC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O,0,0.2107074,15106 -154932,COc1ccc(OC)c(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.20365436,15626 -154950,Cc1ccc(CNc2ccc3c(c2)OCO3)cc1,1,0.38827688,6001 -154954,Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)n1,0,0.23620737,13267 -154955,COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C,0,0.10222038,22592 -154956,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccccc1,0,0.14302342,20230 -154964,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Br)o1,0,0.038378816,23756 -154971,Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1,0,0.4472766,4356 -154975,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(=O)O,0,0.16301127,18750 -154997,Cc1cccc(C)c1NC(=O)CNc1ccccc1,0,0.31266183,8875 -155002,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,0,0.43108588,4823 -155003,C=CCOc1c(OC)cc(Cl)cc1C1NC(=O)NC(C)=C1C(C)=O,0,0.46211657,4005 -155014,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.21056944,15119 -155018,C=CCN(C(=O)Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.2780053,10680 -155021,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccn1,0,0.16734838,18394 -155071,COC(=O)c1ccccc1NC(=O)NCc1ccco1,0,0.17707613,17669 -155080,Cc1cccnc1NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.2512226,12249 -155082,O=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21,0,0.20130867,15824 -155091,COC(=O)C1CCN(C(=O)C2CCCCC2)CC1,0,0.19103037,16558 -155137,CCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,0,0.20898147,15238 -155138,Cc1c(N(C)C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.25081506,12279 -155140,CCCCOc1cccc(OCCCC)c1C(=O)Nc1cc(C)on1,0,0.20518307,15524 -155169,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O,0,0.07082072,23528 -155200,CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17275234,17998 -155201,Fc1cccc(Nc2cc(-n3cccn3)ncn2)c1,0,0.32426405,8379 -155218,CCCN(CCO)Cc1ccc(Cl)c(Cl)c1,0,0.37634033,6404 -155226,CCN1CCN(C(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.18307464,17194 -155227,CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.29524028,9736 -155236,Cn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1,0,0.28292367,10411 -155282,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccncc3)no2)cc1,0,0.20102844,15844 -155289,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccnc1,0,0.36617714,6756 -155297,CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1,0,0.37244967,6546 -155302,C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)cc2c1=O,0,0.290145,10002 -155317,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20218234,15756 -155334,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1,0,0.13612768,20700 -155353,COc1ccc(S(=O)(=O)N(CC(N)=O)C2CCCCC2)cc1Cl,0,0.12834354,21196 -155377,CCCN(CCC)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.25676048,11906 -155379,O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1,0,0.23903424,13060 -155391,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.18435496,17103 -155394,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1,0,0.18447007,17092 -155424,COCCCNC(=O)c1cc(C)nc2ccc(F)cc12,0,0.33295166,8025 -155430,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1,0,0.28502068,10302 -155435,O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F,0,0.23691171,13211 -155439,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1,0,0.17669104,17693 -155441,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1,0,0.31154713,8924 -155447,CC(=O)c1c(C)nc2ccccc2c1N,0,0.5997328,1666 -155465,O=C(CCSc1ccccc1)NCC1CCCO1,0,0.15895331,19070 -155474,CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1,0,0.22674637,13928 -155502,CCc1cccc(NC(=O)NC2CCCCC2)c1,0,0.18262377,17232 -155517,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1,0,0.22110148,14359 -155542,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,0,0.3232882,8426 -155560,CCCc1nc(-c2ccccc2O)n(-c2ccccc2)n1,0,0.5465678,2381 -155567,CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1,0,0.21060446,15116 -155571,O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.43481833,4719 -155579,COCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.29823902,9589 -155584,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,0,0.2551054,12010 -155594,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.20764704,15355 -155623,CCn1c(SC)nnc1-c1sc2cc(Cl)ccc2c1Cl,0,0.5076724,3018 -155624,CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,0,0.66805947,968 -155631,C=CCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.18984877,16657 -155642,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCN(C)CC2)cc1,0,0.47523594,3688 -155650,COc1ccc(NC(=O)CCC2CCCC2)cc1OC,0,0.20974265,15183 -155656,COC(=O)c1ccccc1NC(=O)NCc1cccnc1,0,0.23715158,13198 -155667,Cc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2,0,0.76677674,394 -155670,COc1ccccc1NC(=O)CSCC(N)=O,0,0.05237217,23710 -155674,Cc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.35366645,7195 -155696,CC(=O)c1c(C)n(CCCOC(C)C)c2ccc(O)cc12,0,0.27125221,11079 -155698,COc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C)cc1C,0,0.12805185,21212 -155704,CCC(CC)C(=O)Nc1cc(C)cc(C)c1,0,0.21226132,14992 -155745,COC(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,0,0.2295943,13710 -155749,CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1O,0,0.14568034,20034 -155767,CCOC(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,0,0.15742566,19203 -155774,CCSc1ccccc1C(=O)NCC1CCCO1,0,0.09737272,22789 -155791,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11564963,21909 -155800,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.46090788,4031 -155822,CCC(c1nc2ccccc2c(=O)n1-c1cccnc1)N1C(=O)c2ccccc2C1=O,0,0.40076748,5627 -155866,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,0,0.22505248,14059 -155868,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1,0,0.16002332,18995 -155872,COCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.39798275,5725 -155873,C1=CC2CC1CC2CN1CCN(c2ccccc2)CC1,0,0.1780256,17584 -155881,O=C(O)CCCC(=O)NCc1ccccn1,0,0.12721764,21273 -155889,Cc1nnc(NCCc2ccccc2)n(N)c1=O,0,0.2278069,13858 -155893,CC(C)CC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.18581128,16994 -155905,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18341747,17172 -155941,C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12,0,0.4658025,3912 -155944,Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1,0,0.20235324,15745 -155968,CCN1CCn2c1nc(N1CCOCC1)nc2=O,0,0.27723238,10721 -155974,COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.19295269,16403 -155981,COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1,0,0.39856103,5705 -156014,COc1ccc(Nc2nc(N)nc(C(F)(F)F)n2)c(OC)c1,0,0.49475777,3277 -156024,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.13801645,20565 -156031,Cc1ccc(OCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.16465974,18597 -156035,Cc1c(Cl)cccc1NC(=O)CSCC(N)=O,0,0.062585704,23633 -156037,CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.21501325,14808 -156046,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.095958434,22837 -156061,CCC(C)Cn1c(S(=O)(=O)O)nc2ccccc21,0,0.18446462,17093 -156063,CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O,0,0.40654394,5450 -156089,Cn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc21,0,0.19643825,16137 -156130,CCOc1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.4832026,3513 -156134,Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.4062008,5468 -156150,C/C(=C\C(=O)Nc1cc(C)on1)c1ccccc1,0,0.2699612,11155 -156178,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.16554204,18529 -156183,COc1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.6034645,1615 -156189,O=C(O)c1ccccc1C(=O)Nc1ccccc1,0,0.12768628,21249 -156204,c1csc(-c2cnc3ccccc3n2)c1,0,0.32295394,8434 -156226,COC(=O)CSc1nnc(-c2ccccc2OC)o1,0,0.13049762,21062 -156234,CCOc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.2658804,11386 -156246,COc1cc(OC)c(NC(=O)Nc2ccc(OC)c(OC)c2)cc1Cl,0,0.4012985,5609 -156250,O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCOCC1,0,0.23271346,13516 -156270,Brc1cnc(N2CCOCC2)nc1N1CCCCC1,0,0.24505097,12674 -156297,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.4541363,4194 -156298,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2Cl)n1O,0,0.57276577,2011 -156319,CCOc1cc(C(C#N)N2CCOCC2)ccc1OC,0,0.22269271,14240 -156344,CCOc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.2911329,9945 -156357,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.25857797,11808 -156369,O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1220774,21560 -156423,CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.25888324,11782 -156434,CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.3203653,8552 -156438,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(Cl)cc2)n(C)c1=O,0,0.24846578,12450 -156444,OCCNc1nc2ccccc2n1-c1ccccc1,0,0.3943862,5838 -156448,CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.15148059,19641 -156454,CC(C)Cn1c(-c2ccccc2F)n[nH]c1=S,0,0.17125866,18114 -156494,CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1,0,0.24385262,12753 -156508,CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1,0,0.17270406,18002 -156528,CSCCC(NC(=O)c1cncc(Br)c1)C(=O)O,0,0.13836347,20548 -156541,O=C(O)c1ccc(CSc2ncn[nH]2)cc1,0,0.072327934,23502 -156557,CCOc1ccccc1N1CCN(C(=O)c2c(C)noc2C)CC1,0,0.26661497,11338 -156575,Cc1ccc(N2CC(C(=O)Nc3nnc(C)s3)CC2=O)cc1,0,0.21344815,14915 -156592,COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC,0,0.3964393,5773 -156618,N#CCCSCc1ccc(C(=O)O)o1,0,0.14101046,20370 -156633,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1,0,0.27357742,10934 -156642,CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,0,0.1427626,20251 -156643,O=C(O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.14379801,20165 -156645,O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1N1CCOCC1,0,0.18049438,17401 -156651,CCN(CC)c1ccc(NC(=O)c2ccco2)c(C)c1,0,0.5850711,1851 -156681,CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O,0,0.5843729,1860 -156748,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1,0,0.3030102,9336 -156749,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.3009791,9434 -156764,CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1,0,0.29062822,9979 -156772,CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1,0,0.2765269,10759 -156798,COc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1,0,0.08840144,23101 -156824,Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1,0,0.24506307,12671 -156852,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1,0,0.27114946,11084 -156855,CCCOc1ccc(C(=O)N2CCCC2)cc1OC,0,0.1408656,20382 -156859,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.12953378,21122 -156864,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22520135,14048 -156908,CCCn1nnc(NC(=O)c2ccc(OCC)c(Cl)c2)n1,0,0.24175827,12887 -156918,CC(C)(C)C1CCC(=O)C(C2(O)C(=O)Nc3ccccc32)C1,0,0.22506359,14058 -156926,CCOC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.30343452,9308 -156932,CCC(=O)c1ccccc1OCCCN1C(=O)NC(C)(C)C1=O,0,0.2252147,14047 -156939,CCc1cc(Br)ccc1NC(=O)C1CCCO1,0,0.24725111,12541 -156948,COc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC,0,0.15446632,19432 -156958,O=C(O)c1ccccc1OCCOc1ccccc1C(=O)O,0,0.1197477,21701 -156988,Cn1c(=O)c2c(nc(NCc3ccco3)n2C)n(C)c1=O,0,0.19620581,16159 -157036,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccn1,0,0.14618082,20004 -157037,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1O,0,0.1839091,17137 -157041,CCCc1ccc(OCCNC(=O)CC)cc1,0,0.13085556,21038 -157065,CC(=O)c1cccc(NC(=O)C=C(C)C)c1,0,0.29673734,9670 -157067,CC(C)C(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.08942319,23072 -157083,COC(=O)c1sc(NC(=O)c2cnccn2)c(C(=O)OC)c1C,0,0.3887755,5982 -157133,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1C,0,0.16274707,18775 -157137,COCCNC(=S)c1ccc(OC)cc1,0,0.32357398,8415 -157146,COC(=O)c1nnn(-c2nonc2N)c1CSCCO,0,0.13204898,20953 -157148,O=S(=O)(c1cccs1)N1CCc2ccccc2C1,0,0.23753174,13162 -157155,CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1,0,0.198883,15971 -157160,Cc1c(OCC(=O)OC(C)C)ccc2c3c(c(=O)oc12)CCC3,0,0.27744624,10711 -157165,CC(=O)Nc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1Cl,0,0.1416268,20331 -157183,O=C(Cc1cccs1)Nc1ccon1,0,0.21484074,14824 -157191,CC(C)(C)C(=O)c1sc(Nc2ccccc2)nc1N,0,0.34547696,7517 -157196,CCC(=O)c1ccc(OCCN2CCOCC2)cc1,0,0.2976124,9624 -157231,COCc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1,0,0.25952628,11745 -157235,O=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1,0,0.081426084,23301 -157248,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)c1,0,0.22552818,14019 -157274,COc1cc(NC(=O)c2ccc(Br)o2)c(C(=O)O)cc1OC,0,0.08672134,23148 -157285,NC(=O)COc1c(-c2ccccc2)oc2ccccc2c1=O,0,0.14500293,20085 -157287,CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F,0,0.112419955,22083 -157305,O=C(c1ccc(Cn2cc(Br)cn2)o1)n1cccn1,0,0.27363798,10930 -157308,COCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.19331597,16367 -157311,COC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17967215,17471 -157321,Cc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2,0,0.18407613,17126 -157329,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,0,0.19313894,16381 -157331,O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1,0,0.14013408,20431 -157338,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1,0,0.31778508,8665 -157344,CCOC(=O)C(O)(c1ccc(N(CC)C(=O)OC)cc1)C(F)(F)F,0,0.17693973,17676 -157349,COc1ccc(N2C(=O)CC(n3c(CCCCO)nc4ccccc43)C2=O)cc1,0,0.39552268,5806 -157355,Cc1ccc(N2CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1,0,0.18235105,17258 -157360,COCCCNC(=O)Nc1ccc(F)cc1F,0,0.18901365,16723 -157368,Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(N)=O,0,0.1399691,20446 -157376,Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1,0,0.29863524,9574 -157407,COC(=O)c1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.15948655,19028 -157412,Clc1cc(Cl)c(OCc2nc(-c3ccccn3)no2)cc1Cl,0,0.3917727,5905 -157425,CCCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1,0,0.2483715,12460 -157433,O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1,0,0.10427982,22499 -157436,Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21,0,0.36384654,6839 -157443,O=S(=O)(c1cccc(Cl)c1)N1CCCC1,0,0.17754316,17621 -157451,CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.24150126,12905 -157471,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(F)cc3)CC2)n(C)c1=O,0,0.119288094,21724 -157487,CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1,0,0.3106774,8966 -157493,COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1,0,0.28245708,10431 -157494,CN(c1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.17645459,17710 -157517,COc1ccc(Cl)cc1Nc1nc(C)cc(=O)[nH]1,0,0.55188566,2304 -157521,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl,0,0.4148832,5221 -157532,COC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.2564303,11930 -157538,COc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C,0,0.22587983,13995 -157550,CN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.16933535,18238 -157562,CSc1cccc(NC(=O)CSc2nnc(C)s2)c1,0,0.13658866,20662 -157568,CC(C)CNC(=O)CN(C1CCCCC1)S(C)(=O)=O,1,0.22897787,13764 -157572,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2F)c1,0,0.3810452,6243 -157578,CCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1,0,0.37105888,6596 -157584,C=CCN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O,0,0.12640448,21311 -157595,CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C,0,0.3555112,7137 -157601,COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.13381742,20840 -157639,Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1,0,0.10661057,22377 -157641,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.39750242,5745 -157665,COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1,0,0.46563947,3916 -157670,COc1ccccc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.24426173,12725 -157671,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2Cl)CC1,0,0.16963962,18218 -157678,O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1,0,0.2942659,9784 -157680,COc1ccc(C)cc1NC(=O)CCN1CCCC1,0,0.18170315,17320 -157756,CCOC(=O)c1cc(NC(=O)c2cccnc2)cc(C(=O)OCC)c1,0,0.26403984,11502 -157765,CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.25473973,12033 -157772,O=C(Cc1cccs1)Nc1nnc(-c2ccncc2)s1,0,0.24316943,12798 -157797,Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(C)C,0,0.083339415,23248 -157826,COC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.33232585,8046 -157841,CCOc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl,0,0.32930946,8169 -157843,COCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.21227378,14991 -157880,CCCn1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1,0,0.1775663,17620 -157881,CCn1cnc2cc(NCc3ccncc3)ccc21,0,0.3094223,9020 -157903,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(OC)c1,0,0.21591361,14738 -157906,COc1ccc(N2CC(C(=O)NCc3ccccc3)CC2=O)cc1,0,0.18438175,17101 -157909,COc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.24494037,12682 -157923,CCCc1cc(=O)n2[nH]c(NCc3c(F)cccc3Cl)nc2n1,0,0.37022096,6626 -157930,CCOC(=O)C1CCCN(Cc2ccccc2F)C1,0,0.17404604,17902 -157972,COCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.2028421,15703 -157995,O=c1c2ccccc2nc(-c2ccccc2)n1CCCn1ccnc1,0,0.4826994,3526 -158002,Cn1c(CC2C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O,0,0.5494896,2342 -158006,CCCCOc1ccccc1NC(=O)c1ccc(=O)[nH]c1,0,0.27128026,11078 -158009,Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,0,0.27861908,10649 -158015,COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1O,0,0.2862631,10231 -158039,CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.19562596,16201 -158040,COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.3771127,6371 -158050,O=C(NCc1ccccc1Br)c1ccco1,0,0.14245191,20269 -158063,C/C(=C1/SC(N2CC(C)OC(C)C2)=NC1=O)c1ccccc1,0,0.18178792,17312 -158070,COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2,0,0.44271126,4504 -158113,c1ccc(CSc2ncccn2)cc1,0,0.2674525,11301 -158123,Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O,0,0.1332414,20872 -158125,CCCC(=O)Nc1ccc(OCC(=O)OC)cc1,0,0.1930155,16394 -158132,O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.10589837,22419 -158153,COc1cc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)cc1Cl,0,0.5059034,3047 -158173,CCc1c(C)sc(NC(=O)CC#N)c1C#N,0,0.26632062,11359 -158183,CCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.13150032,20992 -158199,COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1Cl,0,0.17745246,17629 -158201,NC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0,0.1711138,18129 -158205,Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1,0,0.40750983,5430 -158209,COC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1,0,0.18061478,17391 -158254,Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2,0,0.32573617,8321 -158281,COc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,0,0.21989451,14456 -158302,CC(SCCc1ccccn1)C(=O)O,0,0.13396941,20834 -158307,CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O,0,0.5569112,2218 -158310,C=CCc1cc(C(=O)N2CCCCC2)ccc1O,0,0.20756976,15364 -158328,CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.34853747,7384 -158349,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,0,0.21577461,14753 -158376,O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.24149531,12907 -158381,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,0,0.1956601,16198 -158408,O=C(c1ccccc1)c1cncc(Br)c1,0,0.30850062,9070 -158411,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1C,0,0.20039007,15881 -158415,CON(C)C(=O)Nc1ccc(Cl)cc1,0,0.22339167,14182 -158422,CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1,0,0.22096525,14368 -158423,Cc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1,0,0.13518049,20752 -158429,CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC)cc2)cc1,0,0.10666551,22375 -158431,COCC(=O)Nc1nc(-c2ccccc2)c(C)s1,0,0.2628574,11567 -158458,Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cn2)n1,0,0.46291548,3982 -158459,COCC(=O)N(Cc1ccccc1)c1ccccn1,0,0.19791317,16037 -158466,O=C(CN1CCOCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.14864835,19822 -158478,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1,0,0.40827477,5410 -158489,Cc1ccc(C(C)NC(=O)c2ccco2)cc1C,0,0.22362967,14163 -158493,CCC(CC)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.18257695,17236 -158498,COc1ccccc1CCNC(=O)c1ccoc1C,0,0.27611116,10784 -158504,COC(=O)c1ccc(O)c(Sc2cc(C(=O)OC)ccc2O)c1,0,0.54694414,2376 -158505,CCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1,0,0.6215683,1419 -158519,N=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.49600095,3253 -158533,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.13629298,20681 -158534,Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.37972856,6288 -158536,O=S(=O)(NCc1cccnc1)c1ccc(Cl)c(Cl)c1Cl,0,0.35325143,7204 -158545,O=C(O)C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1,0,0.48578537,3465 -158571,O=C(O)c1c(F)c(F)cc2ccccc12,0,0.16633801,18476 -158600,CC(C)NS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.19328581,16368 -158601,COc1ccc(OC)c(-n2c(CN3CCC(C(N)=O)CC3)nc3ccccc3c2=O)c1,0,0.3817504,6212 -158620,O=C(Nc1ccccc1)N1CCn2c1nc1ccccc12,0,0.23306558,13495 -158625,CC(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.15833028,19113 -158645,CCC(CC)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.25676376,11905 -158650,CN1CCn2c1nc(N1CCCCC1)nc2=O,0,0.22150661,14324 -158653,O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)o1,0,0.44280005,4499 -158654,N#Cc1nc(-c2ccccc2F)oc1NCc1cccc2c1OCO2,0,0.42230532,5029 -158665,O=S(=O)(Cc1ccc(Cl)cc1)NCC1CCCO1,0,0.19756632,16061 -158670,CC1CC2(O)c3no[n+]([O-])c3CCC2N1O,0,0.063847095,23617 -158701,COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.18995953,16648 -158724,Cc1cc(=O)[nH]c2c1cnn2Cc1ccccc1,0,0.31516454,8773 -158738,CC(=O)NCCOc1cccc(OCCNC(C)=O)c1,0,0.17267078,18004 -158753,CCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC,0,0.36457935,6819 -158784,CCCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.33043426,8119 -158792,Cc1nc2cc(Cl)ccc2n1CCO,0,0.2523835,12184 -158804,Cc1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C,0,0.21088727,15092 -158894,Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(N)=O,0,0.1760195,17742 -158923,COC(=O)CCN(C(=O)c1ccc2c(c1)OCO2)c1ccccn1,0,0.16757427,18373 -158946,CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1,0,0.27993953,10572 -158948,CCSc1nnc(NC(=O)c2ccc(Br)s2)s1,0,0.25829726,11824 -158972,COc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl,0,0.40338126,5549 -158978,O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CCCO1,0,0.2419307,12869 -158979,CC(C)n1c(Nc2ccccc2)nc2ccccc21,0,0.38629276,6065 -158986,O=C(O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.3072979,9122 -158995,COCCSc1nnc(NC(=O)CSc2ccccc2)s1,0,0.22248702,14255 -159008,Cc1c(Cl)cccc1NC(=O)NC1CCCCC1,0,0.20104794,15842 -159022,O=C(c1ccco1)N1CCN(Cc2cccc(F)c2)CC1,0,0.15863681,19092 -159035,CCCCOc1ccc(C(=O)N2CCCCCC2)cc1,0,0.1886379,16760 -159045,CCOc1ccc(N2C(=O)CCC2=O)cc1,0,0.25082204,12277 -159084,Cc1ccccc1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.47296768,3740 -159098,COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC,0,0.5041976,3074 -159102,COc1ccccc1C(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.19272289,16429 -159104,CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.24527064,12656 -159111,CCOC(=O)c1c(C)n(CCO)c2ccc(O)cc12,0,0.27429697,10885 -159122,COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1,0,0.06680085,23578 -159136,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.22220348,14273 -159140,O=C(COc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.13122758,21014 -159153,COc1ccccc1NC(=O)CCC(=O)Nc1ccccc1OC,0,0.19681531,16109 -159156,CC(=O)c1cccc(NC(=O)NCc2cccs2)c1,0,0.177086,17667 -159176,Cc1cc2nsnc2c(S(=O)(=O)N2CCN=C2Cc2ccccc2)c1C,0,0.5181706,2821 -159189,C=CCc1cccc2cc(NC(C)=O)c(=O)oc12,0,0.2972027,9643 -159196,COC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OC)c1,0,0.20980121,15173 -159204,CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2,0,0.15514642,19386 -159220,CCOc1ccc(C)cc1S(=O)(=O)NC1CCCCC1,0,0.21238363,14985 -159263,CCCCOc1ccc(C(=O)NCc2ccccn2)cc1,0,0.18202832,17286 -159277,O=c1ccnc(NCCc2ccccc2)[nH]1,0,0.33790246,7814 -159296,O=C(CCC1CCCCC1)Nc1ccccc1O,0,0.24520603,12659 -159305,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)o1,0,0.32909936,8181 -159306,Nc1ncnc(Nc2ccccc2C(F)(F)F)n1,0,0.34192964,7664 -159333,O=S(=O)(N1CCCCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.1835086,17166 -159345,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2,0,0.17887054,17528 -159366,CC1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.2721186,11018 -159389,COc1ccc(CNc2n[nH]c(NCc3ccc(OC)c(OC)c3)n2)cc1OC,0,0.57553494,1976 -159424,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1OC,0,0.15785895,19161 -159425,Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br,0,0.1293991,21129 -159446,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(F)c(Cl)c1,0,0.18816756,16795 -159453,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.24879426,12432 -159458,COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3ccccc32)c1,0,0.5119663,2944 -159460,COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1,0,0.45365083,4212 -159495,COc1cccc(-c2nnc(NC(=O)Cc3cccs3)s2)c1,0,0.29979673,9507 -159517,Cc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S,0,0.32084143,8539 -159521,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)CC1,0,0.097706154,22781 -159530,CCc1cccc(C)c1NC(=O)c1cc(C)oc1C,0,0.47623867,3668 -159538,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCOCC1,0,0.27175602,11043 -159542,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)on2)cc1OC,0,0.52349246,2733 -159543,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)O)c1,0,0.12486315,21402 -159580,COC(=O)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.16486876,18580 -159582,O=C(NCCCN1CCCC1=O)Nc1ccc(Cl)cc1,0,0.16700788,18420 -159592,CN1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1,0,0.18872991,16753 -159623,CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.17995833,17442 -159651,COc1cccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1,0,0.22919972,13741 -159666,Cc1ccccc1OCc1nc(-c2ccccc2)no1,0,0.22283857,14228 -159676,O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1,0,0.22340085,14180 -159684,Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1,0,0.1717485,18074 -159694,CCCOc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C,0,0.22973092,13701 -159708,Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.38012826,6273 -159710,COc1ccc(C(=O)NCc2c(CC(C)C)oc(C)c2C(=O)O)cc1,0,0.17636093,17717 -159713,CSc1ccccc1C(=O)N1CCOCC1,0,0.078972146,23347 -159716,Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.43443555,4729 -159719,Cc1ccc(NC(=O)C2CC(=O)NC(Nc3cccc(C)c3)=N2)cc1,0,0.3640797,6832 -159721,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.20165811,15797 -159724,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCN1C(=O)CCC1=O,0,0.1209781,21626 -159729,Cc1ccc(CC2CC(=O)N(c3ccc(Cl)cn3)C2=O)cc1,0,0.21686439,14667 -159730,CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.36477745,6809 -159742,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1,0,0.36717907,6732 -159786,CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.5585676,2187 -159826,Cc1ccccc1CSc1nnc(C)n1N,0,0.14553553,20049 -159880,Cc1ccc(NC(=O)C(C)N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.20454639,15568 -159907,CN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20342438,15652 -159923,CN(C)S(=O)(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.08604706,23166 -159931,CCCCC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1,0,0.1772819,17647 -159950,COc1ccccc1OCCNC(=O)c1ccccc1C,0,0.23920217,13050 -159993,CCCc1cc(C(=O)OC)c(NC(=O)OCC)s1,0,0.18452094,17086 -160009,COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C,0,0.19494247,16261 -160029,Cc1ccc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)c(-n3nc(C)cc3C)nc2c1,0,0.76948774,384 -160036,CCCCCc1nnc(NC(=O)C2CCCO2)s1,0,0.16946444,18230 -160040,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(F)cc2)n1,0,0.16378039,18687 -160066,CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.1192576,21729 -160096,CCn1ncc(Br)c1C(=O)Nc1nccs1,0,0.6973142,752 -160100,CCOc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.06447923,23609 -160105,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F,0,0.49802786,3193 -160119,COc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2092596,15224 -160164,Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,0,0.21873714,14535 -160178,CNC(=O)Nc1ccccc1NC(=O)NC,0,0.1748909,17837 -160181,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1,0,0.1708603,18143 -160197,Cc1ccc(SCc2nc(-c3ccccn3)no2)cc1,0,0.4298281,4843 -160216,COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1,0,0.1376655,20587 -160222,O=c1[nH]c(CN2CCN(CCO)CC2)nc2ccccc12,0,0.19937903,15946 -160225,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.34175152,7672 -160244,C=CCN(CC=C)C(=O)CCCC(=O)N(CC=C)CC=C,0,0.23555158,13320 -160260,CCOc1ccc(C)cc1S(=O)(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.5082165,3005 -160266,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.19280595,16417 -160269,Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1,0,0.2276552,13869 -160280,Clc1cccc(OCCn2cncn2)c1Cl,0,0.27995723,10569 -160295,CCOC(=O)CNC(=O)Nc1cccc(Cl)c1C,0,0.1452381,20073 -160316,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.18472205,17075 -160325,Cc1occc1C(=O)NC(C)C(C)(C)C,0,0.31107154,8954 -160343,COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1,0,0.22862026,13791 -160353,Cc1cc2ncn(CCOc3ccccc3C#N)c2cc1C,0,0.3814211,6226 -160356,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1O,0,0.55761135,2205 -160366,CCC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,0,0.21583925,14746 -160376,CCOC(=O)C1CCN(C(=O)CC(C)c2ccccc2)CC1,0,0.15949579,19027 -160377,CCOc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.2163205,14702 -160380,O=C(Nc1cccc(C(F)(F)F)c1)C1C2CC3OC(=O)C1C3C2,0,0.10866192,22293 -160400,CCOc1cccc(Oc2ccc(C(F)(F)F)cn2)c1,0,0.27313438,10956 -160409,CC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12,0,0.19078462,16580 -160421,CCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.14583008,20025 -160434,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(C)=O)CC1,0,0.46364686,3967 -160439,NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,0,0.28088143,10520 -160440,COc1ccccc1C(=O)Nc1ccccc1SC,0,0.23539104,13336 -160449,CC(=O)Nc1cccc(-c2nnc(SCc3ccccc3C#N)n2C)c1,0,0.22705242,13911 -160475,COc1ccc(OCC(O)COc2ccc(OC)cc2)cc1,0,0.23092389,13617 -160478,Cc1c(C(C)NC(=O)Nc2ccc(F)cc2F)cnn1C,0,0.18474072,17072 -160496,CCCc1ncc(C(O)c2cccc3ccccc23)n1C,0,0.54279774,2433 -160503,CC(=O)Nc1cccc(NC(=O)c2ccc(C)o2)c1,0,0.24056712,12970 -160513,Cn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O,0,0.22641414,13954 -160540,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1672988,18400 -160549,COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.23578696,13299 -160552,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccnc1,0,0.29035276,9991 -160557,COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC,0,0.22733079,13890 -160560,Brc1cc2[nH]cnc2c2ccccc12,0,0.6192334,1443 -160570,COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.10885449,22284 -160601,Cc1ccc(Cl)c(OCC(=O)Nc2nncs2)c1,0,0.24110395,12929 -160625,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,0,0.39186394,5901 -160656,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1310117,21030 -160672,O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2,0,0.5404853,2467 -160673,COCCOc1nc2ccccc2nc1C,0,0.34422508,7565 -160686,COC(=O)c1ccccc1OCC(=O)NC1CCCCC1,0,0.15017374,19729 -160691,COCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.29799962,9599 -160701,CCOC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.22273952,14239 -160703,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1,0,0.17242505,18021 -160709,Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1,0,0.10481814,22470 -160712,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.25190985,12217 -160717,COc1cc(C(N)=O)ccc1OCc1ccccc1,0,0.19633615,16147 -160725,C=CCNC(=O)CCCC(=O)NCC=C,0,0.27381393,10915 -160741,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1,1,0.24428187,12722 -160744,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(C)CC1,0,0.11909292,21735 -160783,CC(C)OCCCNC(=O)c1ccncc1,0,0.2353751,13337 -160791,CCN(CCO)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O,0,0.42851862,4876 -160799,CCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.29818562,9592 -160802,CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1,0,0.21480897,14827 -160804,COC(=O)COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.17994253,17444 -160806,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.119907916,21689 -160836,CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.28008825,10563 -160840,COC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1,0,0.20397188,15598 -160864,Cc1cc(=O)n2nc(-c3ccccc3)sc2n1,0,0.38382128,6138 -160881,O=C(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl,0,0.19560418,16202 -160882,CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.17676456,17688 -160895,Cc1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.3083547,9080 -160897,CN(c1ccc(C(=O)NCc2ccco2)cc1)S(C)(=O)=O,0,0.17832676,17557 -160905,Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21,0,0.35483536,7156 -160916,CC(=O)c1c(O)cc(C)n(Cc2ccccc2)c1=O,0,0.28913924,10063 -160919,Cc1csc2nc(=O)c(-c3ccccc3N)nn12,0,0.4461309,4390 -160920,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.29679778,9665 -160962,NS(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)cc1,0,0.15078291,19687 -160973,COC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.17995252,17443 -160996,O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1,0,0.1984416,16003 -160999,CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1,0,0.21624099,14710 -161008,O=C1C2(c3ccccc3)CN(CCCO)CC1(c1ccccc1)CN(CCCO)C2,0,0.2138989,14890 -161019,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.20185457,15777 -161050,CCn1cc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C(N)=O)n1,0,0.20654647,15424 -161054,CCC(=O)Nc1nc2ccccc2n1CCN(CC)CC,0,0.2640189,11503 -161059,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)c1,0,0.40789878,5418 -161060,CNC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.12889333,21167 -161105,O=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.28542238,10278 -161163,COC(=O)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,0,0.40200725,5583 -161170,Cc1cc(C(=O)NC(C)C2CCCO2)cs1,0,0.15744653,19201 -161187,CSc1ccccc1NC(=O)c1ccc(C)o1,0,0.31970325,8581 -161188,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccco1,0,0.28077838,10526 -161199,CCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.41439947,5243 -161245,COc1ccccc1CN1CCCCC1c1cccnc1,0,0.17349243,17955 -161246,CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21,0,0.5791517,1921 -161252,COC(=O)NCc1cc2cc(Cl)ccc2[nH]1,0,0.20962775,15192 -161277,COc1cc(NC(=O)c2ccccc2)cc(OC)c1,0,0.3316202,8072 -161294,CCCCOc1ccc(C(=O)NC)cc1,0,0.28690404,10191 -161315,O=C(Nc1cnc2ccccn2c1=O)c1ccc(F)cc1,0,0.2109914,15084 -161318,CCc1sc(C(=O)NC2CCN(C)CC2)cc1Br,0,0.22906716,13755 -161325,Cc1ccccc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O,0,0.22950254,13718 -161336,COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1,0,0.13693571,20634 -161391,CCCCOc1ccc(CSc2ncn[nH]2)cc1,0,0.15080643,19686 -161415,CC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)C12C(=O)Nc1ccccc12,0,0.4020246,5582 -161427,COc1ccccc1CNC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.14375849,20169 -161431,CC(=O)NCCOc1cccc2ccccc12,0,0.30690998,9144 -161451,FC(F)(F)c1nnc2ccc(N3CCOCC3)nn12,0,0.13783288,20577 -161452,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccnc3)oc12,0,0.38100234,6244 -161458,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCC2)cc1Cl,0,0.13049197,21063 -161465,O=C(NCc1nc(-c2ccccc2)no1)c1ccc(Br)o1,0,0.068973966,23555 -161475,COC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1,0,0.5598031,2180 -161484,COc1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,0,0.3586483,7028 -161513,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc2n3CCN(Cc3ccccc3)C2)cc1,0,0.43745476,4638 -161537,CS(=O)(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.18424764,17111 -161545,O=C(COc1ccccc1F)NC1CC1,0,0.19775783,16046 -161608,CCOCCSc1nnc2nc(C)cc(C)n12,0,0.13654722,20665 -161615,Cc1ccccc1CN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.25765476,11862 -161624,Cc1ccc(-n2nnnc2SCC(N)=O)c(C)c1,0,0.076949626,23403 -161625,O=C(NCc1ccccn1)c1cc(-c2ccccc2)on1,0,0.34875298,7371 -161635,CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12,0,0.43827555,4612 -161648,COc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)c(OC)c1,1,0.30972376,9005 -161649,Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1,0,0.46832076,3856 -161666,C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O,0,0.35422793,7167 -161680,CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1,0,0.23345245,13468 -161692,Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1,0,0.47669733,3661 -161746,CCN(CC(N)=O)S(=O)(=O)c1ccc(Br)cc1,0,0.17853552,17543 -161767,CC(Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)O,0,0.20306778,15682 -161808,Cc1ccc2nsnc2c1S(=O)(=O)NCc1cccnc1,0,0.20489244,15543 -161813,COc1ccc(NC(=O)Nc2nccs2)cc1,1,0.36027336,6970 -161815,COc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1OC,0,0.26630202,11361 -161819,CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1-c1ccccc1,0,0.13940224,20485 -161841,COC(=O)c1noc(-c2ccc(OC)cc2)n1,0,0.1854671,17006 -161854,CCCCC(=O)Nc1ccc(C(N)=O)cc1,0,0.19672143,16116 -161869,COC(=O)c1ccccc1NC(=O)c1cccs1,0,0.25792047,11844 -161878,c1ccc(Cc2nnc(-c3ccccc3)o2)cc1,0,0.22658296,13935 -161903,CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1,0,0.17351954,17951 -161931,CC(=O)c1cccc(NC(=O)NCc2cccnc2)c1,0,0.15431255,19440 -161935,CCCCc1nnc(NC(=O)C=C(C)C)s1,0,0.3731684,6513 -161950,CC(C)Oc1ccc(NC(N)=O)cc1,0,0.27065873,11117 -161959,NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1,0,0.23598245,13282 -161964,COC(=O)Cc1c(C)nc2nc(-c3ccco3)[nH]n2c1=O,0,0.29261938,9864 -161969,Cc1cc(C)cc(OCC(=O)N2CCCCCC2)c1,0,0.12842457,21193 -161984,CC(=O)c1c(C)nn(C(C)CC(=O)O)c1C,0,0.11773118,21808 -162002,O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1,0,0.49170724,3334 -162019,Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.2525174,12172 -162027,C=CCN(CC=C)C(=O)C1CCC(C(=O)N(CC=C)CC=C)CC1,0,0.28049555,10540 -162034,COc1ccc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.49526545,3264 -162043,O=C1CCCc2c1[nH]c1ccc(Br)cc21,0,0.48302025,3516 -162079,O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2,0,0.2778588,10691 -162080,CC(=O)N1CCN(Cc2nc3cc(NS(C)(=O)=O)ccc3n2C)CC1,0,0.16368185,18696 -162096,c1ccc(OCCn2cnc3ccccc32)cc1,0,0.3075415,9108 -162101,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1,0,0.41731578,5160 -162126,COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl,0,0.46106485,4026 -162147,CCOC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.24889483,12421 -162184,O=C1Cc2ccccc2N1c1ccccc1,0,0.29042068,9988 -162195,COC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.19307017,16390 -162214,O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1,0,0.31901363,8613 -162239,Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.5913765,1774 -162298,Nc1ccccc1NC1=CC(=O)CC(c2ccco2)C1,0,0.5756183,1974 -162301,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1,0,0.16349252,18721 -162308,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Br)cn1,0,0.2026699,15717 -162342,CCOc1ccc(C(C)(N)C(=O)O)cc1,0,0.2713212,11074 -162363,O=C(c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)N1CCOCC1,0,0.15267898,19552 -162366,CCc1cc(=O)oc2cc(C)c3c(C)coc3c12,0,0.59047276,1783 -162387,C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.27380288,10916 -162402,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1,0,0.11470436,21957 -162406,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(C)cc1,0,0.15455684,19423 -162427,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC)o1,0,0.098204166,22755 -162474,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCOCC1,0,0.18420784,17114 -162477,O=C(c1cc2ccccc2o1)N1CCCCCC1,0,0.18759653,16856 -162481,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCOCC3)n2)cc1OC,0,0.19380601,16328 -162503,CC(=O)Nc1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.17872834,17536 -162517,N#CCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.2251466,14053 -162540,Cc1cc(S(=O)(=O)n2cnc3ccccc32)c(C)cc1Cl,0,0.46595913,3902 -162561,COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1,0,0.4477905,4343 -162571,CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1,0,0.3001611,9489 -162573,COc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.22802858,13828 -162581,Cc1cccc(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.17393446,17912 -162601,COc1ccccc1N1CCN(C(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.31893086,8619 -162606,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)nc1,0,0.26090828,11664 -162627,COCCSc1nnc(NC(=O)C2CCCO2)s1,0,0.22133301,14339 -162639,COc1ccc(-c2noc(CN3CCOCC3)n2)cc1OC,0,0.15402927,19459 -162653,CC1=CCC2C(=O)N(c3ccc(Br)cc3C)C(=O)C2C1,0,0.34453827,7552 -162663,COC(C[C@H]1O[C@@H]1C(=O)COCc1ccccc1)OC,0,0.3739235,6486 -162677,CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.24939713,12385 -162678,Cc1ccc(CNC(=O)C2CC(c3ccccc3C(F)(F)F)=NO2)o1,0,0.39864072,5702 -162684,COCCNc1nc(C)cc(-c2cc(C(=O)Nc3ccccc3)on2)n1,0,0.34086865,7709 -162715,Cc1ccc(C2=NOC(C)(c3nnc(-c4ccncc4)o3)C2)cc1,0,0.23228478,13533 -162732,CC#CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.12973644,21108 -162734,COCCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,0,0.12983437,21105 -162746,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1,0,0.42864305,4873 -162748,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO,0,0.13690785,20636 -162758,CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O,0,0.35827285,7041 -162774,CCN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.16522309,18547 -162778,CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1,0,0.18324542,17185 -162789,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1,0,0.19256866,16444 -162790,CC[C@@H](C)CN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.10655182,22382 -162801,COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.1864021,16957 -162802,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C,0,0.16345577,18723 -162819,CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C,0,0.14243399,20271 -162822,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1,0,0.34254703,7638 -162842,CCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.16131055,18892 -162854,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(F)c1,0,0.2243526,14114 -162857,CCCC[C@@H]1CN=C(N)N1CC(C)(C)C,0,0.115396254,21926 -162862,Fc1cccc(CCN2CCNC[C@@H]2Cc2ccccc2)c1,0,0.14039823,20405 -162864,CCCC[C@@H]1CN=C(N)N1CCCC,0,0.09815608,22759 -162881,Cc1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.3096997,9006 -162893,C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,0,0.49236503,3325 -162900,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1N)C2,0,0.23905404,13059 -162917,Cc1ccc(=O)n(-c2ccccc2)c1,0,0.2863476,10224 -162942,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc(OC)c1,0,0.117758304,21804 -162954,CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1,0,0.38926464,5960 -162988,COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)OC,0,0.20358932,15631 -162999,COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1,0,0.36192775,6908 -163003,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(C#N)cc1,0,0.11930843,21720 -163059,COc1ccc(C2C(C(=O)N3CCOCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.15519351,19380 -163065,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.15829562,19117 -163081,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c(OC)c1,0,0.1872272,16893 -163094,COc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc(OC)c1OC,0,0.58582747,1839 -163107,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O,0,0.21246406,14983 -163111,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1,0,0.23569156,13306 -163114,CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.37907574,6310 -163130,CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC,0,0.1351562,20753 -163137,c1ccc(-c2ccc3ccccc3n2)cc1,0,0.5757963,1970 -163144,COc1ccc(-c2nc(C3CCCCC3)c3cc(OC)ccc3n2)cc1,0,0.45154023,4275 -163169,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(OC)cc1,0,0.3602347,6971 -163177,O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.3865363,6060 -163184,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.10158955,22614 -163186,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.10314293,22553 -163205,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.09275014,22956 -163253,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1,0,0.12866338,21174 -163275,N#C[C@H]1C(O)C(O)c2ccccc2N1C(=O)c1ccccc1,0,0.41231182,5299 -163294,CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,0,0.53157735,2616 -163314,O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@@H](CO)CCO)c2O,0,0.56183356,2149 -163316,COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.22993247,13681 -163323,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1,0,0.7000074,733 -163360,O=C1CCC[C@H]2c3[nH]c4ccccc4c3CCN12,0,0.49149117,3339 -163404,CCCC[C@@H]1CNCCN1CCc1cccc(F)c1,0,0.14171067,20321 -163415,Cc1cc(C)cc(SCc2noc(C(=O)NCC3CC3)c2C(=O)NCC2CC2)c1,0,0.22582005,13998 -163421,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.20960319,15194 -163441,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.37394893,6482 -163445,c1ccc(-c2cnc(-c3ccccc3)nn2)cc1,0,0.35306752,7212 -163451,Brc1ccccc1-n1nnc(-c2cnc3ccccc3c2)n1,0,0.4267224,4924 -163461,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1,0,0.15813904,19139 -163466,COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1OC,0,0.5905183,1782 -163484,COc1ccc(OC)c(NC(=O)Nc2c(O)ccc3ccccc23)c1,0,0.5655983,2097 -163485,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccccc23)c1,0,0.52884513,2663 -163493,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.25724375,11878 -163511,CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)C32)C1,0,0.19404584,16312 -163520,CC(O)[C@H]1CNCCN1CC1(c2ccccc2)CC1,0,0.23247053,13525 -163568,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C)c1C,0,0.24105777,12932 -163578,CN1CCCC1c1cccnc1,0,0.18051031,17400 -163583,OCCc1ccccc1,0,0.28863972,10094 -163588,COc1cccc(C(N)=O)c1,0,0.28811422,10128 -163611,NC(=O)NCCCC(=O)O,0,0.13212486,20942 -163613,NC(=O)NC(CCC(=O)O)C(=O)O,0,0.16386479,18673 -163626,O=C(NCc1ccccc1)C1(C(F)(F)F)C/C(=C/CCO)CCCO1,0,0.2816236,10478 -163631,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,1,0.34889615,7365 -163633,O=C(NCc1ccccc1)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.15831451,19116 -163640,CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccccn2)(C(F)(F)F)C1,0,0.1863698,16960 -163643,CCCC[C@@H]1CCCO[C@@](C(=O)NCc2cc(C)n(C)n2)(C(F)(F)F)C1,0,0.15093108,19678 -163646,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cccnc1)c1ccccc1,0,0.16302137,18749 -163652,Cc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)nn1C,0,0.27244398,11001 -163668,COc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.35301593,7214 -163676,O=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.29548585,9727 -163692,COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@@]3(C)NC(=O)c1ccccc1)[C@@H]2C,0,0.36270124,6875 -163697,CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1,0,0.40834147,5407 -163704,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.47909656,3606 -163736,CCCC(=O)NC(C)c1nc(-c2ccc(C)cc2)no1,0,0.17298363,17981 -163774,COc1ccccc1NS(=O)(=O)c1c(N)[nH]c(=O)[nH]c1=O,0,0.30741975,9116 -163777,CCOC(=O)c1cccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)c1,0,0.22534586,14035 -163790,FC(F)(F)c1ccccc1C1=CC(c2ccccc2)n2ncnc2N1,0,0.6939765,777 -163796,CCOc1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1,0,0.67951536,881 -163799,Cc1ccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)cc1,0,0.6562778,1064 -163828,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(C#N)cc2)=NO1,0,0.27900934,10624 -163829,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Br)cc2)=NO1,0,0.29225177,9888 -163835,Cc1cc(Nc2ccccc2Cl)c2ccccc2n1,0,0.7378156,542 -163856,CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2ccccc2)c1)C(=O)O,0,0.20595585,15466 -163873,Clc1cc(/C=N\NC2=NCCN2)cc(Cl)n1,0,0.5873204,1823 -163874,COc1cc(Oc2ccccc2)nc(N)n1,0,0.27543473,10824 -163888,CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl,0,0.3951474,5816 -163900,COc1ccc(C(=O)N2CC(c3ccc(Cl)cc3)CC2=O)cc1,0,0.40221193,5577 -163904,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC(=O)NN,0,0.101703115,22612 -163917,COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.29395604,9797 -163930,O=C(C[n+]1ccccc1)Nc1ccccc1,0,0.29014626,10001 -163976,COc1ccc(OC)c(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)c1,0,0.39300668,5877 -163983,CC(C)N1CC(COc2ccccc2Cl)OC1=O,0,0.23557164,13315 -163988,CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl,0,0.36453107,6822 -163991,NC1=NC(c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C(N)=N1,0,0.37861407,6333 -164005,NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22483326,14077 -164007,CN(C)N1C(=O)/C(=C/c2ccco2)SC1=Nc1ccccc1,0,0.70103914,727 -164009,C=CCc1ccccc1OCC(O)CN1CCOCC1,1,0.1291921,21144 -164021,N#CCCCCn1ccc(NC(=O)c2ccc(Cl)cc2O)n1,0,0.4815142,3549 -164030,CCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1,0,0.13977714,20455 -164048,CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.797831,274 -164059,O=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.12096314,21627 -164066,Cc1cc(C)nc(SCCN2CCCCC2)n1,0,0.25310606,12137 -164097,COC(=O)C1SCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.29669634,9674 -164119,O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1,0,0.62986606,1325 -164122,O=C(Nc1ccccc1F)Nc1cccnc1Cl,0,0.34749117,7435 -164128,C=CCNC(=S)N1N=C(c2ccco2)CC1c1ccco1,0,0.35866696,7025 -164145,O=C(Nc1ccc(Br)c(Br)c1)C1CCCO1,0,0.25813523,11833 -164157,CC(=O)c1ccc(NC(=O)C2CCCC2)cc1,0,0.21541,14779 -164174,CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1,0,0.80332977,256 -164183,COC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.5501887,2329 -164196,COc1cccc(NC(=O)C2CCCC2)c1,0,0.22803746,13827 -164201,COc1cccc(-c2cc(C(=O)Nc3ccccc3)c3ccccc3n2)c1,0,0.670923,949 -164205,Cc1ccccc1N1CCN(c2ccccc2NC(=O)/C=C\C(=O)O)CC1,0,0.4366414,4663 -164206,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0,0.17365454,17938 -164208,COc1cc(C(=O)NCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.5886837,1807 -164211,O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.3347308,7939 -164220,CN(c1ccccc1)c1nccc(=O)[nH]1,0,0.32348418,8419 -164240,CC(NC(=O)c1ccncc1)c1ccc(Br)cc1,0,0.29783556,9607 -164265,CCn1c(SCc2ccccc2)nc2ccccc2c1=O,0,0.36167833,6917 -164289,COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1OC,0,0.5397118,2483 -164298,Cc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1,0,0.40850502,5399 -164309,COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1OC,0,0.39968023,5668 -164323,Cc1c2ccccc2nc2ccccc12,0,0.7024266,721 -164326,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,0,0.6595923,1038 -164334,CN(C)c1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.3778753,6349 -164359,Nc1cnnc(N/N=C\c2ccccc2)c1Cl,0,0.59260756,1756 -164362,CCOc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)ccc1O,0,0.2759651,10795 -164375,CCN(C(=S)NC(=O)Cc1ccc(OC)cc1)c1ccccc1,0,0.37996694,6281 -164392,O=C(c1ccccc1)n1c(=O)c(F)cn(COCCBr)c1=O,0,0.21902815,14518 -164395,NC(=O)C1CCN(C(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)CC1,0,0.20757692,15363 -164397,CCOc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1,0,0.43480548,4720 -164407,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2C)cc1,0,0.40340847,5547 -164414,Nc1nnn(-c2ccccc2)c1-c1ccccc1,1,0.3921679,5895 -164417,CC(=O)N(C)c1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.55070055,2323 -164448,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1OC,0,0.5963058,1714 -164473,COc1cc(OC)cc(C(=O)NCCCCc2ccccc2)c1,0,0.31315637,8856 -164484,N#Cc1ccccc1Cn1c(=O)oc2ccccc21,0,0.3037111,9290 -164488,O=C(N/N=C/c1ccccc1)c1cccc2ccccc12,0,0.7613575,422 -164502,Cc1ccc(C(=O)NCC(C)NC(=O)c2ccc(C)c(C)c2)cc1C,0,0.27654117,10757 -164528,COc1cccc(NC(=O)C2CCOC2=O)c1,0,0.20345484,15646 -164549,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)n2)cc1,0,0.4855303,3472 -164567,O=C(Cc1ccc(Br)cc1)NCCc1ccccc1,0,0.24204448,12861 -164575,Nc1ccccc1/C=N\N=C/c1ccccc1N,0,0.63288385,1289 -164581,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.3431824,7615 -164594,CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.1929472,16404 -164604,O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cccnc2)c1)c1cccnc1,0,0.3249074,8362 -164610,CN(C(=O)/C=C/c1ccccc1)C1CCCCC1,0,0.6285775,1336 -164623,COCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19679865,16112 -164628,COCc1nc2ccccc2n1CCc1ccccc1,0,0.3157406,8749 -164635,Cc1cc(Br)ccc1OCc1nnc(-c2ccccc2)o1,0,0.29997927,9497 -164647,CC(C)C(=O)Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1,0,0.1214837,21593 -164648,Cc1cccc(NC(=O)CCCc2ccccc2)c1,0,0.25026494,12325 -164654,CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1,0,0.20745145,15373 -164677,Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C,0,0.8120169,237 -164689,CCN(CC)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(N(CC)CC)cc2)cc1,0,0.18203077,17285 -164692,O=C(Nc1ccccc1)NC1CCCCCCC1,0,0.23910217,13058 -164731,OCc1ccccc1CN1CCCCCC1,0,0.25549895,11983 -164745,Brc1ccc(COc2cccc3cccnc23)cc1,0,0.64593756,1161 -164756,COc1ccc(OC(=O)Cc2cccc3ccccc23)cc1,0,0.23726389,13189 -164766,CC(C)COc1ccc(C(=S)N2CCCC2)cc1,0,0.18190688,17300 -164768,O=C(Nc1cccc(Cl)c1)C1CC1c1ccccc1,0,0.30293548,9343 -164770,COc1ccccc1C(=O)N/N=C(\C)c1cccnc1,0,0.39073128,5929 -164775,COc1ccc(S(=O)(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.3272356,8252 -164821,COc1cc2cc(-c3ccc(OC)c(OC)c3C)nc(N)c2cc1OC,1,0.81407326,234 -164867,COc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2,0,0.76308084,412 -164897,COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1,0,0.35140854,7276 -164905,Cc1c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cccc1[N+](=O)[O-],0,0.6994813,740 -164924,CC/C(=N/N=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,0,0.49446216,3283 -164925,CS(=O)(=O)N(CC(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.1976103,16056 -164930,C=CCNc1cc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,0.2983766,9583 -164934,c1ccc(-n2cnc3ccccc32)nc1,0,0.32106182,8527 -164944,O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ccccc3c12,0,0.8562461,144 -164947,CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.14133307,20350 -164960,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,0,0.24410132,12731 -164966,CCn1ncc(C(=O)Nc2ccc(F)cc2)c1C,0,0.3071677,9127 -164991,Oc1ccc(N=Nc2ccc3ccccc3c2)cc1,0,0.6485096,1141 -165030,C/C(=C\C(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.40074772,5628 -165032,CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.36248735,6880 -165038,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,0,0.8304524,192 -165059,COc1ccc(OC)c(N(CC(=O)Nc2cccc3ccccc23)S(C)(=O)=O)c1,0,0.45412314,4195 -165095,CN1C(=O)c2ccc(Oc3ccccc3)cc2C1=O,0,0.5728767,2010 -165108,Cc1cc(C)c(-c2c(O)c3ccccc3n(C)c2=O)c(C)c1,0,0.62040454,1432 -165124,COc1cccc2cc(-c3ccccc3)oc12,0,0.5413785,2456 -165137,Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1C,0,0.23241642,13528 -165155,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.4151811,5209 -165164,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CCCO1,0,0.24361739,12769 -165184,CC(C)[C@H](N[C@@H](C)c1ccccc1)c1c(O)ccc2ccccc12,0,0.6455814,1164 -165188,COc1ccc(N=Nc2ccc3ccccc3c2)c(O)c1,0,0.7157457,642 -165189,C=CCOc1ccc2ccccc2c1CNn1c(C)n[nH]c1=S,0,0.29497766,9748 -165191,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCCC2)c1,0,0.14315158,20224 -165205,N#Cc1ccccc1CCN1C(=O)c2ccccc2C1=O,0,0.3198192,8578 -165211,COc1ccc([N+](=O)[O-])cc1N1C(=O)c2cccnc2C1=O,0,0.6856829,827 -165214,Cc1ccc(C(=O)Nn2cnnc2)cc1Cl,0,0.19050872,16605 -165225,Cc1c(C(=O)N(C)c2cccc(Cl)c2)cnn1-c1ccccc1,0,0.47115016,3788 -165226,CC(=O)c1cccc(NC(=O)c2sc(Cl)nc2C)c1,0,0.32834813,8211 -165242,NNC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.34598827,7495 -165248,CCOC(=O)c1sc(NC(=O)C2CCCCC2)nc1C,0,0.109117195,22265 -165251,Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1[N+](=O)[O-],0,0.3491911,7352 -165260,COc1ccc(O)c(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)c1,0,0.890108,90 -165261,COc1cc(C)c(S(=O)(=O)NOCc2ccccc2)c(C)c1C,0,0.3624358,6882 -165263,COc1cc(S(=O)(=O)n2cnc3ccccc32)ccc1Br,0,0.541501,2454 -165267,c1ccc2c(c1)CSc1ccccc1N2,0,0.45000568,4298 -165289,O=C(Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1)c1cccc(Cl)c1,0,0.15197684,19602 -165299,O=S(=O)(NC1CCCCCCC1)c1ccc(F)cc1,0,0.20388618,15602 -165308,COc1ccc(C(=O)NCCCCc2ccccc2)cc1,0,0.26850486,11236 -165412,O=C(Nc1ccccc1Br)c1cccc2ccccc12,0,0.5851868,1847 -165434,O=C(O)C(O)(c1ccccc1)C(O)c1ccccc1,0,0.37374526,6496 -165452,NC(=O)c1ccccc1NC(=O)CCCc1ccccc1,0,0.24852617,12447 -165455,CS(=O)(=O)Nc1ccccc1N=C(c1ccccc1)c1ccccc1,0,0.593036,1752 -165457,CCSc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.22782461,13856 -165469,COc1ccc(C(=O)n2cnc3ccccc32)cc1Br,0,0.46439308,3946 -165485,CCOC(=O)Nc1cccnc1Sc1ccc(Cl)cc1,0,0.38233873,6188 -165504,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,0,0.44402364,4454 -165519,Cc1nc(NC(=O)c2cccnc2Cl)sc1C,0,0.51005316,2978 -165537,Cc1cc2cc(OCc3ccccc3)ccc2n1C,0,0.3853619,6100 -165561,O=C(/C=C/c1c(F)cccc1Cl)NCc1ccc2c(c1)OCO2,0,0.32356367,8416 -165563,Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCC1,0,0.22954313,13716 -165564,CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.5380278,2508 -165597,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1,0,0.15276822,19545 -165612,COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O,0,0.32840022,8207 -165626,CNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.30092487,9440 -165629,NC(=O)c1ccsc1NC(=O)CCc1ccccc1,0,0.2174903,14622 -165661,CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C)cc2C1=O,0,0.36811003,6695 -165687,COc1ccc(C(=O)C2CCCN(Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1,0,0.31328174,8851 -165702,O=c1ccnc(SCCc2ccccc2)[nH]1,0,0.18952583,16678 -165705,Cc1ccc(Cl)cc1NC(=O)C1CC1c1ccccc1,0,0.3757419,6425 -165708,CCOc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OCC)cc2)cc1,0,0.12891474,21164 -165736,COc1ccc(C(C)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.20491259,15539 -165762,Cc1cc(OCCn2cncn2)ccc1[N+](=O)[O-],0,0.25424373,12064 -165775,CC(C(=O)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.22848606,13795 -165786,O=S(=O)(NC(=S)c1ccccc1)c1ccc(F)cc1,0,0.2606959,11681 -165805,O=c1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)[nH]1,0,0.3598985,6982 -165846,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.4506185,4288 -165847,O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1,0,0.6774787,899 -165848,COC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.15378995,19471 -165863,CCC(C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(CC)c1ccccc1)c1ccccc1,0,0.17265217,18008 -165873,O=C(O)COc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1,0,0.71676195,637 -165913,COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccc(OC)cc2)cc1,0,0.088624984,23092 -165924,O=C(Nc1ccc2ccccc2c1)c1cc(F)c(F)cc1Cl,0,0.62594515,1367 -165939,CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1,0,0.44830778,4332 -165959,Cc1cc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cs1,0,0.3215044,8509 -165967,COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.48476392,3486 -165975,CCOc1ccc(C(=S)N2CCCC2)cc1OCC,0,0.24053878,12972 -166000,CCCCn1c(Nc2ccc(OC)cc2)nc2ccccc21,0,0.4798749,3584 -166004,CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.3033765,9317 -166005,Cc1ccc(-c2ccc(/C=N\n3cnnc3)o2)c(Br)c1,0,0.47423488,3707 -166013,CC(C)CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCC(C)C,0,0.18293217,17203 -166022,CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1,0,0.13620682,20688 -166025,Cc1cc(OCCN2CCOCC2)ccc1Cl,0,0.20743957,15374 -166027,COC(=O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,0,0.3983949,5709 -166055,CCc1ccc(NC(=O)CCc2ccc(CC)o2)cc1,0,0.3914954,5910 -166063,CS(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1,0,0.16429129,18631 -166099,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(F)c(OC)c3)CC2)c1,0,0.24308741,12803 -166126,CCN1C(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2C1=O,0,0.37994733,6282 -166136,Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.4098507,5365 -166194,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,0,0.26605788,11375 -166201,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1,0,0.21022294,15142 -166205,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1,0,0.1553615,19359 -166208,CCOc1ccccc1CN1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.12513779,21386 -166218,CN(C)C(=O)CCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.14003354,20438 -166224,COc1cc(SC)ccc1C(=O)NCCc1c[nH]c2ccccc12,0,0.466264,3893 -166231,CC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1,0,0.22016864,14437 -166232,CC(C(=O)NC1CCCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.1445311,20118 -166238,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.44002834,4572 -166250,COCCC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,0,0.16204537,18825 -166261,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1,0,0.22091046,14373 -166265,CCOc1cccc(CN2CCC(CCC(=O)NC3CC3)CC2)c1O,0,0.21010056,15151 -166271,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)C=C(C)C,0,0.30500028,9232 -166288,COCCNC(=O)CCC1CCN(C(=O)Cc2ccsc2)CC1,0,0.14219683,20285 -166298,Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.17052624,18167 -166299,COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.119303755,21721 -166300,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccccc1C(F)(F)F,0,0.28737348,10169 -166320,C=CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1,0,0.09606799,22831 -166326,CSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,0,0.19042847,16610 -166334,COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)c1,0,0.19405335,16311 -166345,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1,0,0.58196884,1887 -166379,O=C(Cc1ccc(Cl)cc1)NC1CCCN(Cc2ccccc2F)C1,0,0.24490604,12687 -166392,COC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1,0,0.2018207,15782 -166411,COCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.18876676,16750 -166413,CSCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.118794285,21748 -166422,COc1ccc(C(=O)NCCSc2ccccc2C)cc1,0,0.2449279,12685 -166429,CCOC(=O)CNC(=O)N(CCOC)CC1CCCN(C2Cc3ccccc3C2)C1,0,0.087888025,23115 -166436,COCCN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C(C)C,0,0.23396778,13438 -166468,COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.20635721,15440 -166488,Cc1ccccc1OCCCC(=O)NC1CCCCC1,0,0.16509826,18559 -166490,CC(C)=CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,0,0.18013604,17424 -166497,COc1ccccc1CCC(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.2617887,11622 -166523,COc1ccccc1N1CCC(N2CCN(CC(C)(C)C)C(CCO)C2)CC1,0,0.13957472,20471 -166532,COc1ccc(CCN2CCCC(CN(C)Cc3cccc(OC)c3)C2)cc1,0,0.30137742,9415 -166565,COc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1F,0,0.2777075,10699 -166594,CCOC(=O)c1ccc(OCCOc2ccccc2C)cc1,0,0.20446227,15572 -166606,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccccc2)cc1,0,0.5177951,2831 -166608,CCOC(=O)C1(CCOc2ccccc2)CCN(CC=C(C)C)CC1,0,0.44541606,4413 -166613,COc1ccccc1CCN1CCCC(CN(C)C(=O)CCC(=O)N(C)C)C1,0,0.15003127,19737 -166616,COCC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.18532598,17018 -166644,COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1,0,0.2736246,10932 -166654,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC(F)(F)F)C2)CC1,0,0.18231979,17260 -166659,CC(C)=CCN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.17219798,18036 -166666,CC#CC(=O)NC1CCCN(C2Cc3ccccc3C2)C1,0,0.26150575,11633 -166681,CCOc1ccc(/C=C/C(=O)Oc2ccc(OC)cc2)cc1,1,0.52281535,2745 -166683,COc1ccc(C(=S)N2CCCC2)cc1Br,0,0.27155095,11060 -166696,CCOc1cc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)ccc1OC,0,0.4227153,5016 -166702,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CC(F)(F)F)c1C,0,0.18636484,16961 -166709,COc1ccc(CCNC(=O)Cc2ccc(C)cc2)cc1OC,0,0.2492718,12389 -166718,CCOC(=O)CCNC(=O)N1CCCC(N2CCN(c3ccc(OC)cc3)CC2)C1,0,0.104149,22504 -166722,COc1ccc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)cc1,0,0.29177332,9911 -166724,CSCCCN1CCCC(CO)(Cc2ccc(F)cc2)C1,0,0.19686636,16104 -166726,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(F)cc3F)C2)cc1,0,0.29998034,9496 -166733,CC(C)N(CCO)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.23529232,13340 -166766,CCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,0,0.40829393,5409 -166773,CC1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1,0,0.07313721,23483 -166796,COCC(=O)N1CCC(Oc2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2)CC1,0,0.07574565,23429 -166797,CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)c1,0,0.48961836,3380 -166820,Cc1ccc(O)c(Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,0.77213705,377 -166831,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1,0,0.48351377,3510 -166838,Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.31979865,8579 -166849,CC(C)NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.21834639,14564 -166860,O=C(O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.25187775,12218 -166866,Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)O)c1,0,0.15569341,19333 -166878,CCOC(=O)N1CCC(Nc2cccc(C)c2)CC1,0,0.25281027,12157 -166886,CN1CCC(Nc2ccc(Cl)cc2)CC1,0,0.34991387,7328 -166888,COc1ccc(CCNC2CCCCCC2)cc1,1,0.27095786,11097 -166898,Cc1ccc(S(=O)(=O)NC(=S)c2ccccc2)cc1,0,0.35701886,7091 -166904,COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc(OC)c1OC,0,0.6326706,1291 -166909,Cc1cccc(NCc2ccc([N+](=O)[O-])s2)c1,0,0.8176066,226 -166910,Oc1ccccc1C(=S)N1CCCC1,0,0.43841106,4606 -166924,Cc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.37379918,6492 -166925,O=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1,0,0.703711,705 -166928,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19297779,16401 -166933,CC(C)c1ccc(CN2CCSCC2)cc1,0,0.2502761,12322 -166935,Cc1cccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)c1,0,0.39798367,5724 -166941,C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1cccc(N)c1,0,0.5904421,1784 -166942,Brc1ccc(OCCCCN2CCCCC2)cc1,0,0.2659039,11382 -166984,CCc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.27509525,10848 -166986,CCOC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,0,0.35235053,7242 -166990,Cc1nc(Cl)cc(N/N=C/c2ccccc2)n1,0,0.6581105,1051 -167007,COc1ccc(C(C)NC(=O)CCc2ccccc2)cc1,0,0.2510058,12265 -167010,COc1ccccc1CC(=O)Nc1ccon1,0,0.23943081,13042 -167023,O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NCCc1ccccc1,0,0.13025552,21081 -167024,CC(C(=O)NCc1ccccc1Cl)n1cc([N+](=O)[O-])cn1,0,0.17624022,17730 -167034,CC(C)(C)c1ccc(OCCCN2CCCC2)cc1,0,0.28758362,10154 -167044,O=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O,0,0.26405406,11500 -167046,COc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,0,0.4095818,5374 -167058,N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1,0,0.53486913,2566 -167064,COc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1,0,0.5856143,1842 -167075,c1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.26522678,11438 -167085,CC(C)NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.50935876,2982 -167109,O=C(Oc1cccc(OC(=O)c2ccco2)c1)c1ccco1,0,0.3236332,8412 -167116,O=C(/C=C/c1ccccc1Cl)NC1CCCCC1,0,0.46595424,3903 -167119,O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1,0,0.74370587,521 -167136,Cc1cccc(C)c1OCCN1CCCC1,0,0.26216668,11600 -167161,CCc1nnc(NC(=O)CN2CCN(CC)CC2)s1,0,0.13126276,21009 -167170,COc1ccc(OC)c(S(=O)(=O)NCCCc2ccccc2)c1,0,0.30875194,9054 -167185,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1C,0,0.16155826,18867 -167187,Cc1ccccc1OCCN1CCCC1,0,0.19779055,16045 -167189,c1ccc(N2CCN(C3CC4CCC3C4)CC2)cc1,0,0.18347849,17169 -167190,CCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1,0,0.35865378,7027 -167196,O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2,0,0.37158018,6581 -167212,CC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,0,0.220316,14423 -167217,Clc1ccccc1OCCCOc1cccc2cccnc12,0,0.6630453,1005 -167226,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.21855938,14550 -167227,Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12,0,0.6109665,1538 -167242,Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.62644386,1363 -167267,COc1cc2c(cc1OC)C(C1c3cc4c(cc3CCN1C)OCO4)OC2=O,0,0.7716415,378 -167304,Fc1ccc(CN2CCN(c3ncccn3)CC2)c(F)c1,0,0.2158903,14742 -167314,COc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.43139505,4814 -167320,COc1ccc(CCC(C)NCc2ccc(C(F)(F)F)cc2)cc1,0,0.34676772,7459 -167324,COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1Br,0,0.40116507,5614 -167327,c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1,0,0.2978718,9604 -167338,CC(CCc1ccc(O)cc1)NCc1ccc(Br)cc1,0,0.38165727,6214 -167340,COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,0,0.4443981,4445 -167342,Cc1ccccc1CN(C)C1CCN(C)CC1,0,0.23832117,13102 -167347,CSc1ccc(CN2CCSCC2)cc1,0,0.2866149,10206 -167350,CCOC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1,0,0.25474155,12032 -167360,COc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC,0,0.69595575,762 -167369,CCc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0,0.2957098,9716 -167370,COCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.25347114,12116 -167385,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.2587815,11795 -167390,Cc1ccc(OCC(=O)Oc2cccc(C)c2C)cc1,0,0.2958049,9712 -167396,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccn3)CC2)c1,0,0.20080584,15857 -167414,Cc1ccccc1OCCCCN1CCCCC1,0,0.1997852,15911 -167451,Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1,0,0.84437346,167 -167464,CCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3)cc2)C1,0,0.23585676,13294 -167491,Clc1cccc(OCCCCCN2CCOCC2)c1,0,0.2783211,10664 -167508,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1,0,0.24767575,12509 -167529,O=C(O)c1ccc(Cn2cc(/C=C\[N+](=O)[O-])c3ccccc32)o1,0,0.6631252,1001 -167535,COc1cc(CNCCO)ccc1OCCc1ccccc1,0,0.23307462,13494 -167542,Fc1cccc(/C=N/Nc2nccnc2Cl)c1,0,0.5010078,3139 -167547,Cc1ccc(SCC(=O)NCc2ccccc2C)cc1,0,0.22012804,14441 -167553,OC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.23591912,13289 -167564,COc1ccc(C(C)NC(=O)c2ccncc2)cc1,0,0.29405573,9794 -167576,Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17771818,17607 -167581,O=C(c1cc2ccccc2oc1=O)N1CCCCCCC1,0,0.13876447,20521 -167619,COc1ccc(CNc2ccc3c(c2)CCC3)cc1Br,0,0.40660998,5448 -167629,COc1cc(CN2CCCCCC2)c([N+](=O)[O-])cc1OC,0,0.27907658,10620 -167656,N/C(=N\OC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.33688855,7850 -167671,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.21317732,14935 -167672,COc1ccc(S(=O)(=O)n2cccc2)c(OC)c1,0,0.26020476,11705 -167675,FC(F)(F)c1cccc(CN2CCSCC2)c1,0,0.27409858,10892 -167685,CCOc1ccccc1N1CCN(CC(=O)NC(C)c2ccccc2)CC1,0,0.32049626,8543 -167694,COc1cc(OC)c(C(=S)N2CCCC2)cc1OC,0,0.29468665,9762 -167699,CCOc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.18936723,16694 -167704,Cc1ccc(OCCCN2CCOCC2)cc1,0,0.25878477,11794 -167711,Cc1cc(C)c(C(=O)N2CCC3(CC2)OCCO3)c(C)c1,0,0.29081413,9967 -167721,Nc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1,0,0.2769721,10732 -167725,O=C(NCCN1CCCCC1)c1ccc(F)cc1Cl,0,0.20049518,15876 -167748,CCN1CCN(Cc2cccnc2)CC1,0,0.2430711,12805 -167765,CCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(C)cc1,0,0.124276675,21442 -167778,CCc1ccc(C(C)NC(=O)C2CCCC2)cc1,0,0.2345434,13396 -167782,COc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1OC,0,0.42401665,4984 -167791,CC1=C(C)CC(C(=O)NCCc2ccc(F)cc2)C(C(=O)O)C1,0,0.16079,18941 -167818,COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1OC,0,0.24595356,12617 -167819,CCCN1CCC(NC(=O)Cc2ccccc2C)CC1,0,0.23735715,13183 -167830,CN1CCCN(C(=O)c2c(F)cccc2Cl)CC1,0,0.19014749,16635 -167833,O=C(Nc1cnccn1)c1ccc(F)cc1Cl,0,0.3049638,9237 -167848,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc([N+](=O)[O-])cn1,0,0.43543074,4698 -167880,O=C(Nc1nccs1)c1ccc[nH]c1=O,0,0.23003736,13676 -167887,COc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O,0,0.38208872,6200 -167904,COc1ccc(N=Nc2ccc(CO)cc2)cc1,0,0.40258935,5567 -167908,CCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1,0,0.28827712,10115 -167915,COc1cccc(OC)c1C(=O)Nc1ccncc1,0,0.27730137,10719 -167916,O=C(NC(=S)Nc1ccc(Cl)cc1)c1cncc(Br)c1,0,0.45461458,4181 -167934,Nc1nnnn1/N=C/c1ccccc1O,0,0.26312298,11550 -167936,COc1ccc(NC(=O)CCCc2ccccc2)c(OC)c1,0,0.21778888,14604 -167971,O=[N+]([O-])c1cc(N=Nc2ccc3ccccc3c2)ccc1O,0,0.6430007,1182 -167989,O=S(=O)(O)c1ccc(SCc2ccccc2)nc1,0,0.28579193,10260 -168000,O=C(Nc1cccc(NC(=O)c2cncc(Br)c2)c1)c1cncc(Br)c1,0,0.37662774,6388 -168002,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(F)c2)cc1,0,0.15955247,19024 -168019,CCOC(=O)c1cnc2c(ccc3ccccc32)c1N,0,0.6290246,1331 -168026,Cc1ccc(OC(=O)c2cncc(Br)c2)c(C)c1,0,0.43632573,4671 -168027,CCOn1c(=O)c(-c2cccc(Br)c2)[n+]([O-])c2ccccc21,0,0.422996,5005 -168031,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1,1,0.5598097,2179 -168037,CN(CCc1ccccc1)c1ccc([N+](=O)[O-])cn1,0,0.3009691,9436 -168038,O=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.61087215,1540 -168041,CC(=O)CCc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.55687827,2220 -168042,O=C(c1ccc(F)cc1Cl)N1CCN(CCc2ccccc2)CC1,0,0.22693557,13918 -168055,O=C(CSCc1c(F)cccc1F)Nc1ccccc1,0,0.112467006,22080 -168107,COc1ccccc1/C=N\NC(=O)c1c(C)nc2ccc(Cl)cn12,0,0.78022826,344 -168116,O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.3115299,8925 -168131,Fc1ccccc1COc1cccc2cccnc12,0,0.68419695,838 -168134,CCN(Cc1ccc(OC)c(COC)c1)CC1CCCN(CCc2cccc(OC)c2)C1,0,0.26833078,11248 -168156,Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1C,0,0.38809863,6009 -168159,O=Cc1ccccc1OCCCOc1cccc2cccnc12,0,0.6617465,1016 -168164,CCOc1cc(-c2noc(CCC(=O)NCCc3ccccc3)n2)ccc1OC,0,0.13317114,20878 -168169,COc1cccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)c1,1,0.8616967,135 -168170,FC(F)(F)c1nc(NCc2cccnc2)c2ccccc2n1,0,0.45747155,4104 -168173,CCOC(=O)Cc1csc(NC(=O)CN2CCN(CC)CC2)n1,0,0.103823155,22522 -168174,CCCCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1,0,0.17595387,17747 -168189,CCCCNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.16283515,18768 -168190,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCc1ccccc1F,0,0.09277407,22955 -168207,CCOc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)cc1,0,0.49758503,3205 -168226,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.16729815,18401 -168249,CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.2882609,10117 -168250,O=C(CN1CCc2ccccc2C1)Nc1ccccc1Cl,0,0.1793025,17497 -168252,Cc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1C,0,0.23968306,13026 -168253,COc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)c(OC)c1,0,0.22541805,14026 -168259,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)N1CCCCC1,0,0.1641367,18648 -168273,O=Cc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.6963955,759 -168280,COc1cc(CN(C)CC2CCCN(CCc3ccccc3F)C2)cc(Cl)c1OC,0,0.38817826,6005 -168282,COc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1,0,0.17539449,17793 -168306,Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(F)cc3)c(Br)cc21,0,0.18265375,17231 -168318,Cc1cc(C(=O)Nc2nncs2)oc1C,0,0.28821895,10120 -168319,O=C(NCCO)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.42802295,4889 -168332,CC(=O)N(C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.30013743,9490 -168341,Cc1cccc(CC(=O)NC2CCN(C)CC2)c1,0,0.16247799,18798 -168347,CCOc1ccc2nc(NC(=O)CN3CCN(CC)CC3)sc2c1,0,0.372111,6555 -168365,O=C(O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.061137438,23648 -168366,Cc1cc(OC(C)C(=O)Nc2ccncc2)ccc1Cl,0,0.19255744,16445 -168368,O=C(NN1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.19053988,16600 -168373,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OCC)c(CO)c2)CC1,0,0.18757392,16860 -168381,CC1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl,0,0.1685089,18301 -168384,CC1CN=C(NCc2ccccc2Cl)S1,0,0.1909581,16566 -168386,CCCN1CCC(NC(=O)Cc2ccc(C)cc2)CC1,0,0.2476694,12511 -168399,CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.26816607,11258 -168401,O=C(Nc1ccccc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,0,0.26634076,11355 -168410,CC1(C)CN=C(NCc2ccccc2)S1,0,0.22037926,14419 -168414,COc1ccc(CC(=O)Oc2ccc(F)cc2)cc1,0,0.1505369,19703 -168417,O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.2702692,11138 -168419,O=C(NCCc1cnc[nH]1)Nc1cccc(C(F)(F)F)c1,0,0.17499198,17828 -168423,CCCC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.16513748,18554 -168424,Cc1cc(OCC(=O)N2CCc3ccccc3C2)c(C)cc1Br,0,0.36596555,6768 -168428,C=CCC(O)(CC=C)CNC(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.108743854,22289 -168431,COc1cc(OC)cc(C(=O)NCC2CCCN(Cc3ccc(SC)cc3)C2)c1,0,0.3912182,5918 -168432,CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.14030208,20414 -168440,CSc1ncc(C(=O)Nc2ccccc2)cn1,0,0.29786026,9606 -168456,Cn1c(SCc2ccccc2Br)nc2ccccc2c1=O,0,0.4208174,5071 -168464,CN(C)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1,0,0.34025922,7736 -168473,CN(C(=O)c1ccncc1)C1CCCN(Cc2ccccc2F)C1,0,0.15960868,19021 -168474,O=C(O)Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1,0,0.26043418,11694 -168484,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2c(F)cccc12,0,0.36807743,6697 -168486,Cc1cc(N2CCN(C(=O)Nc3ccccc3C#N)CC2)c2ccccc2n1,0,0.44609737,4392 -168494,COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.13751619,20592 -168515,O=c1ccc(-c2ccccc2)nn1Cc1ccc(Cl)cc1,0,0.55241317,2294 -168519,CCc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,0,0.62273777,1408 -168538,Cc1ccc2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1,0,0.5999725,1662 -168539,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1cccc(Cl)c1,0,0.06825141,23563 -168548,OC1(Cc2cc(-c3ccccc3)no2)CCN(CCCc2ccccc2)CC1,0,0.3771103,6372 -168551,O=c1c2c(-c3ccccc3)ccnc2[nH]n1-c1ccccc1,0,0.62486,1385 -168573,CCOc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.20239367,15740 -168578,CCOC(=O)CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.4577735,4095 -168584,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1,0,0.2057003,15483 -168591,COc1cc(CN(C)CC2CCCN(CCc3cccc(C(F)(F)F)c3)C2)ccc1O,0,0.36977202,6635 -168593,OCc1ccc(OCCCOc2cccc3cccnc23)cc1,0,0.6379371,1237 -168614,OCC1(CCc2ccccc2)CCCN(CCCC(F)(F)F)C1,0,0.24493474,12684 -168618,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccccc1Br,0,0.21627499,14708 -168619,C=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1,0,0.21329297,14924 -168623,NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.20897199,15239 -168664,CC(=O)c1ccccc1OCCCOc1cccc2cccnc12,0,0.5498543,2335 -168665,CC(C)(C)C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.24484217,12692 -168678,Cc1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.1334554,20860 -168689,Cc1ccc(Cn2c(CCNc3nc(-c4ccc(C)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.5253993,2709 -168691,COc1ccc(-c2csc(NC(C)c3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1,0,0.47276294,3743 -168707,CCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O,0,0.3265384,8286 -168714,O=C(O)c1ccc(/C=N\Nc2ccccn2)cc1,0,0.48885414,3394 -168722,Cc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1,0,0.46701628,3876 -168723,COc1ccc(-c2csc(NC(C)c3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1,0,0.71010894,680 -168729,Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.63109905,1312 -168730,Cc1csc(N2CCCC2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1,0,0.30590484,9184 -168747,O=S1(=O)N=C(N2CCCC2)c2ccccc21,0,0.23712489,13200 -168768,CCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1OC,0,0.16130988,18893 -168769,CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,0,0.13696949,20631 -168781,CC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.27404034,10898 -168792,CCCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,0,0.26222175,11592 -168810,CCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1,0,0.11229802,22089 -168813,COc1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.48127225,3552 -168816,COc1ccccc1-c1coc2c(CN3C(C)CCCC3C)c(O)ccc2c1=O,0,0.5197637,2792 -168823,CCN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,0,0.19036458,16617 -168827,CCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.3595841,6993 -168841,COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(N)=O,0,0.14549756,20052 -168858,C=CCSc1nc2sc3c(c2c(=O)n1CC)CCC3,0,0.40270376,5565 -168859,O=C(/C=C/Nc1ccccc1)c1ccc(Cl)cc1Cl,0,0.57138854,2024 -168876,COc1cc(N=Cc2c(CO)cnc(C)c2O)cc(OC)c1OC,0,0.50935334,2984 -168888,Cc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2C)cc(C(=O)O)c1,0,0.09468748,22893 -168897,CCOC(=O)c1ccc(NC(=O)CN2C(=O)CN(C(C)=O)C2=S)cc1,0,0.12132625,21604 -168904,COc1cccc(CNC(=S)Nc2ccc(Cl)cc2C)c1,0,0.37109005,6595 -168919,COc1ccc(CC(=O)Nc2cccnc2)cc1,0,0.19945478,15938 -168930,CC(=O)Oc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.18581665,16993 -168936,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccncc1,0,0.6561034,1067 -168945,O=P(C(=NCCO)NO)(N1CCOCC1)N1CCOCC1,0,0.3101638,8985 -168949,CCCCCc1ccc(CC(=O)N2CCOCC2)cc1,0,0.1385754,20533 -168955,O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1,0,0.72519225,593 -168956,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(C)c1,0,0.40398896,5523 -168958,CCCSC1C(C)=C(C)C(=O)N1Cc1ccccc1,0,0.31228843,8891 -168991,Cc1ccccc1NC(=S)NCc1ccc(F)cc1,0,0.16177765,18852 -169004,COC(=O)c1[nH]c2ccccc2c1CN1CCOCC1,0,0.17749834,17626 -169006,COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.25123703,12248 -169009,CCC(CC)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.13688153,20640 -169019,COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(OC)c1,0,0.32835987,8210 -169031,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1Cl,0,0.16247226,18799 -169042,CC1=C(C)C(O)N(Cc2ccccc2)C1=O,0,0.3270315,8262 -169045,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(F)cc1,0,0.13402197,20831 -169054,COc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(OC)cc3)cc(C(=O)O)c2)cc1,0,0.09551857,22865 -169063,Cc1cc(Cl)ccc1NC(=S)NCC(O)c1ccccc1,0,0.25292137,12148 -169064,CCC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.1649257,18574 -169085,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1,0,0.30324697,9325 -169114,CCCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,0,0.26777202,11283 -169117,COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1,0,0.20301607,15689 -169127,Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2)c1,0,0.27960244,10590 -169137,CC(NC(=O)N1CCOCC1)c1ccccc1,0,0.1306178,21053 -169146,COCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16528538,18541 -169150,CC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O,0,0.28015143,10559 -169166,CCCCc1c(O)nc(SC2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)[nH]c1=O,0,0.234352,13410 -169178,COc1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1O,0,0.52117664,2769 -169179,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.11786081,21796 -169180,CCc1nnc(NC(=O)CC(C)c2ccccc2)s1,0,0.2272531,13897 -169183,CCOc1cc(C(=S)N2CCCC2)ccc1O,0,0.22610389,13976 -169189,CCCCC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.18054284,17395 -169192,CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,1,0.42637286,4931 -169201,CN(C)CCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.19377765,16331 -169208,Cc1ccc(CC2CC(=O)N(c3cc(C)ccc3C)C2=O)cc1,0,0.28485855,10309 -169236,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.17177059,18071 -169243,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1[N+](=O)[O-],0,0.2362433,13265 -169254,CC(C)C1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.21162541,15039 -169263,NC(=S)N/N=C1\c2ccccc2-c2c(C(=O)O)cccc21,0,0.36528277,6786 -169272,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)s1,0,0.21686883,14665 -169280,O=C(Nc1cccc(C(=O)Nc2ccccc2F)c1)c1ccccc1,0,0.2507348,12285 -169293,COc1cc(/C=C/C(=O)NC2CCCCC2)cc(OC)c1OC,0,0.5570636,2216 -169324,COc1cc(C(=O)N2CCCc3ccccc32)c([N+](=O)[O-])cc1OC,0,0.5182484,2819 -169335,O=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)cc1,0,0.1608024,18940 -169341,COc1ccc(OC)c(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,0,0.1434894,20197 -169342,CN(C)c1cc(N/N=C/c2ccccc2C(F)(F)F)nc(N(C)C)n1,0,0.6676826,971 -169347,COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.24945046,12377 -169364,Cc1ccc(CSCCNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1,0,0.15104468,19673 -169388,Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)c(C)c1,0,0.35884598,7019 -169393,Cc1ccc(C)c(NC(=O)c2cc(C)nc3ccccc23)c1,0,0.64924866,1136 -169394,CCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O,1,0.9075104,65 -169407,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1,0,0.3453893,7523 -169418,CCOC(=O)CSc1nnc2c3ccccc3n(CC)c2n1,0,0.22038127,14417 -169421,O=C(Nc1cccc(O)c1)c1cccc(C(=O)Nc2cccc(O)c2)c1,0,0.3926273,5884 -169427,Cc1cccc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)c1C,0,0.33469233,7943 -169434,COc1ccccc1CC(=O)N1CCN(c2ccccc2F)CC1,0,0.2277084,13865 -169462,CC(C)OCCCNC(=O)CCCC(=O)Nc1ccc(OCCc2ccccc2)cc1,0,0.12344417,21489 -169472,COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O,0,0.37449515,6467 -169474,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)cc1,0,0.19234903,16459 -169477,CCOc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.30583686,9187 -169488,COc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.17580648,17759 -169495,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.5053084,3057 -169508,CCOC(=O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.34321892,7613 -169516,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Br,0,0.26261967,11578 -169529,Cc1ccc(CN(CCO)Cc2ccc(C)o2)o1,0,0.3014483,9412 -169543,CC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.16912818,18259 -169544,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,0,0.52340347,2736 -169555,O=C(OCCN1CCOCC1)c1ccc(O)cc1,0,0.22376464,14156 -169565,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/O)C1=O,0,0.5747234,1986 -169569,Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2Cc1ccccc1Cl,0,0.25358316,12109 -169570,Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1,0,0.11339286,22027 -169574,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1,0,0.53213865,2609 -169586,O=C(Cc1ccc(Cl)cc1)N/N=C/c1cccc(O)c1,0,0.60233593,1624 -169587,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,0,0.2162952,14706 -169588,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.34442502,7556 -169591,COc1cc(C(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.5776389,1942 -169599,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(F)c1,0,0.21455838,14843 -169604,Cc1cc(C)nc(Nc2nc(-c3ccccc3)cs2)n1,0,0.5557853,2241 -169615,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccccc1F,0,0.33631358,7872 -169623,COCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.25896448,11776 -169642,COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1OC,0,0.35616118,7117 -169651,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1,0,0.19532886,16225 -169665,O=C(Cc1ccc(Br)cc1)NCCCn1ccnc1,0,0.20392106,15600 -169674,COC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.3230728,8431 -169681,CCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C,1,0.29416078,9788 -169688,COc1ccccc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.5906477,1779 -169722,Cc1cc(C)c(NC(=O)CN2CCN(c3ccccn3)CC2)c(C)c1,0,0.28569174,10266 -169759,NC(=O)N/N=C/c1ccccc1OCc1cccc2ccccc12,0,0.77215844,376 -169768,O=C(O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1,0,0.21734023,14630 -169773,COc1ccc(Cl)cc1C(=O)NCCCN1CCOCC1,0,0.18972391,16665 -169781,CSc1ccc(C(=S)N2CCCCCC2)cc1,0,0.26368317,11518 -169795,COc1cc(C(=O)Nc2cccnc2)cc(OC)c1OC,0,0.3474675,7436 -169799,C=CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.19526713,16235 -169801,Cc1ccc(CC(=O)N2CCN(C)CC2)cc1,0,0.21293062,14958 -169803,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2)cc1,0,0.11095833,22165 -169814,O=C(Cc1ccc(F)cc1)Nc1nccs1,0,0.22342871,14176 -169828,CCCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.58921903,1801 -169831,Cc1cc(-c2ccccc2)n(-c2ccccc2)n1,0,0.10985363,22226 -169842,O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.2378042,13141 -169847,CN(C)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.24914493,12405 -169848,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,0,0.26304886,11558 -169866,CCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.39041263,5938 -169867,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C,0,0.28994814,10009 -169885,O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)c2ccccc2[nH]c1=O,0,0.4771538,3652 -169890,CCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.3719363,6563 -169912,Cc1cccc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.124555945,21422 -169913,O=C(COc1ccccc1Cl)NCc1ccccc1,0,0.22328739,14195 -169927,COc1cc(OC)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.29389656,9799 -169939,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.15682219,19253 -169942,Cc1cccc(C(=O)Nc2cccc3c2CCCC3)c1,0,0.38039595,6267 -169944,O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1,0,0.19075133,16587 -169945,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,0,0.16768748,18366 -169946,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.27412084,10890 -169961,O=C(N1CCOCCOc2ccccc2OCCOCC1)C(F)(F)F,0,0.16218726,18818 -169972,O=C(Nc1ccc(Cl)cc1)N1CCOCC1,0,0.14810629,19866 -169975,CCCNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,0,0.62738866,1348 -169977,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCC(C)C,0,0.17705838,17672 -169989,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC,0,0.43097678,4825 -169992,COc1ccccc1CNC(=O)CCc1ccccc1,0,0.20676778,15409 -169993,CCOc1cc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(OCC)c1OCC,0,0.30675486,9152 -169994,CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCC3,0,0.14168721,20325 -169997,O=C(CNC(=O)c1ccc(F)cc1)c1ccccc1,0,0.15593736,19316 -170030,O=c1c2ccccc2nc(/C=C/c2ccc(O)c(O)c2)n1-c1ccccc1,0,0.80989623,244 -170036,CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1,0,0.401812,5594 -170037,COc1ccc(CNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,0,0.3444574,7554 -170038,CC(c1ccccc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.32325795,8427 -170085,O=C(Nc1ccc2[nH]ncc2c1)c1ccc(F)cc1,0,0.31351328,8845 -170098,CC(O)c1cccc(N=Cc2ccc3ccccc3c2O)c1,0,0.7240563,602 -170109,O=C(O)c1cc(NC(=O)c2ccccc2F)cc(NC(=O)c2ccccc2F)c1,0,0.15116107,19662 -170120,COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC,0,0.16375294,18688 -170129,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.2633496,11533 -170133,CCC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.3714546,6585 -170184,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.08811778,23109 -170191,C#CCN1C(=O)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O,0,0.4127627,5289 -170199,Oc1c(Br)cc(Br)cc1CNc1cnc2ccccc2c1,0,0.46399027,3957 -170207,O=C(c1ccc([N+](=O)[O-])o1)N1CCc2ccccc21,1,0.92424476,45 -170211,O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1,0,0.17270145,18003 -170226,CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1,0,0.32826844,8218 -170227,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc1ccccc1,0,0.26625153,11367 -170236,O=C(O)Cn1c(-c2ccccc2)cc2ccccc21,0,0.30801737,9089 -170253,COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.33197233,8061 -170254,CCN(Cc1ccccc1)C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.3477139,7426 -170268,CC1(C)CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1,0,0.120274924,21669 -170280,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccncc1,0,0.1927008,16430 -170283,O=C(NCc1cccnc1)Nc1cccc(Cl)c1,0,0.20490356,15540 -170284,Oc1ccc(Br)cc1CNc1cnc2ccccc2c1,0,0.38588756,6084 -170285,CC(CCc1ccccc1)NC(=O)c1cccc(F)c1,0,0.23089844,13619 -170291,COc1cccc(C(=O)Oc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)c1,0,0.5713477,2025 -170295,COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.19831063,16011 -170300,COc1ccc(CN2CCc3ccccc3C2)cc1Br,0,0.3752074,6439 -170309,O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S,0,0.46963516,3826 -170312,O=C(O)COc1ccc(Br)cc1/C=N\Nc1ccccn1,0,0.3136091,8838 -170321,CCCOc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1,0,0.8395134,175 -170322,Cc1ccc(SCCSc2nc(N)cc(=O)[nH]2)cc1,0,0.14739098,19923 -170334,CN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.30496785,9236 -170335,O=C(Nc1ccccn1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.45053947,4289 -170342,O=C(O)c1[nH]c2ccccc2c1C(c1cc(Br)ccc1O)c1c(C(=O)O)[nH]c2ccccc12,0,0.49595958,3254 -170354,O=Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1,0,0.7275662,581 -170360,CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O,0,0.29695803,9654 -170361,O=C(O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1,0,0.12106722,21622 -170365,COc1ccc(CN2CCCN(C)CC2)c(OC)c1C,0,0.27777737,10695 -170386,Cc1c(Cl)cccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1,0,0.37206993,6557 -170388,O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12,0,0.50557035,3054 -170395,O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccncc1,0,0.33568653,7901 -170404,O=C(N/N=C/c1cc2c(c([N+](=O)[O-])c1)OCO2)c1ccncc1,0,0.56365854,2128 -170406,Cc1ccc(O)c(CNc2nccs2)c1,0,0.3222176,8475 -170440,C=CCOc1ccccc1CN1CCCN(C)CC1,0,0.15728478,19215 -170451,COC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C,0,0.44817147,4334 -170456,Cc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(Cl)cc1Cl,0,0.37482548,6452 -170467,COc1cc(C)c(C)cc1S(=O)(=O)n1c(C)nc2ccccc21,0,0.57513076,1980 -170481,Cc1ccc(C)c(NC(=O)C(CC(=O)O)C2CCCO2)c1,0,0.09935279,22707 -170483,N#Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1,0,0.6926072,785 -170494,Cc1nc(NC(=O)c2ccccc2)sc1C,0,0.36513785,6791 -170509,O=C1NC(c2ccc(Cl)cc2Cl)Oc2ccccc21,0,0.57554805,1975 -170548,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.2627509,11571 -170572,O=C(Nc1ccccc1O)c1ccc([N+](=O)[O-])cc1,0,0.34428725,7562 -170587,COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.2858871,10256 -170601,CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O,1,0.19309951,16386 -170626,COc1cccc(NC(=O)c2cc3ccccc3cc2OC)c1,0,0.5372869,2520 -170628,COc1ccc2[nH]c(=O)c(CN(C(C)=O)c3ccc(C)cc3C)cc2c1,0,0.4204682,5079 -170629,COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.17980872,17454 -170633,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(OC)cc1,0,0.3961854,5777 -170643,O=C1CSC(c2ccccc2)N1CCc1ccccc1,0,0.24029225,12984 -170648,Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(C)(=O)=O)cc1,0,0.3619861,6904 -170658,CC1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21325497,14929 -170694,O=C(NCc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2Br)o1)C(=O)Nc1ccccc1,0,0.65952617,1039 -170719,COc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.24926172,12390 -170731,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21,0,0.31895676,8617 -170737,COc1ccccc1N1CCN(/N=C(\C)c2ccccc2O)CC1,0,0.4283858,4884 -170742,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.22801073,13832 -170770,NNC(=O)c1cc2cc(Oc3ccccc3)ccc2[nH]1,1,0.5293049,2651 -170792,O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1,0,0.14666373,19974 -170793,COc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,0,0.4489752,4318 -170800,Cc1ccccc1NC(=O)c1cccnc1,0,0.20326628,15668 -170807,COc1cccc2c(N/N=C/c3ccc(O)c(O)c3)cc(C)nc12,0,0.87129223,119 -170814,CCCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.4558529,4147 -170828,COc1ccc(S(=O)(=O)N2CCCC2)cc1OC,0,0.1470044,19950 -170842,CCC(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1,0,0.45291397,4234 -170849,O=C1C(=O)N(CCCO)C(c2ccccc2)/C1=C(\O)c1ccc(Br)cc1,0,0.24248613,12840 -170868,CCc1c(C)nc2cc(-c3ccccc3)[nH]n2c1=O,0,0.3882824,6000 -170882,CCOc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1ccccc1,0,0.32948902,8161 -170894,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1,0,0.31583604,8742 -170903,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,1,0.19642405,16140 -170906,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O,0,0.19468206,16274 -170943,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2888281,10085 -170947,CSCCC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,0,0.17730758,17646 -170951,Cc1nn(Cc2ccccc2)c2ncccc12,0,0.34938303,7346 -170965,CC1(C)CC(NS(=O)(=O)c2ccc(F)cc2)CC(C)(C)N1,0,0.30829307,9082 -170967,CCN(CC)S(=O)(=O)c1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.51499367,2889 -170972,CCCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.21020982,15143 -170976,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24874896,12436 -171006,O=C(Nc1sc2c(c1C(=O)NCCCO)CCCC2)c1ccccc1,0,0.22822717,13815 -171007,CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.22928542,13737 -171024,COc1ccccc1C(=O)NNC1=NS(=O)(=O)c2ccccc21,0,0.4561787,4136 -171034,CCc1ccc(NC(=O)c2cnccn2)cc1,0,0.27627403,10773 -171038,Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1,0,0.54019254,2469 -171053,O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccs1,0,0.28739238,10165 -171063,O=C(NCCNC(=O)c1ccccc1O)c1ccccc1O,0,0.49589115,3255 -171069,C=CCn1c(C(O)c2ccccc2)nc2ccccc21,0,0.30874825,9055 -171087,Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.080564424,23313 -171096,CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.059538886,23663 -171113,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,0,0.1555977,19342 -171115,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(F)cc1,0,0.10283174,22565 -171146,CCCn1nnnc1NCc1ccccc1C,0,0.1416845,20326 -171163,Nc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.68027157,873 -171173,Cc1ccc(C(=O)N2CCc3ccccc32)cc1[N+](=O)[O-],0,0.5617227,2151 -171186,COc1ccccc1N1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1,0,0.3608132,6948 -171187,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.20090018,15850 -171208,O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccccc2)on1,0,0.53743005,2518 -171236,Fc1ccccc1-c1nc(-c2ccncc2)no1,0,0.15334712,19504 -171237,COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(F)cc1,1,0.32596564,8306 -171242,CCOc1ccccc1CNc1nc2ccccc2n1C,0,0.38287434,6173 -171251,O=C(Nc1ccc(Cl)cc1)C1C2CCCCC21,0,0.25715563,11886 -171253,CCOc1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.2757112,10813 -171258,CCN(CC)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.18357384,17163 -171259,COc1cc(NC(=O)CCN2CC(C)OC(C)C2)cc(OC)c1,0,0.20539378,15507 -171289,C=CCn1c(O)c(N=Nc2ccccc2)c2ccccc21,0,0.48035315,3573 -171298,CC(C)(C)c1csc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)n1,0,0.4032756,5552 -171306,COc1cc(Cl)c(C)cc1NC(=O)Cc1cccs1,0,0.18365698,17157 -171320,CCOc1ccc(CNc2nc3ccccc3n2C)cc1,0,0.46553352,3920 -171322,CC(=O)Nc1nc(-c2cccc3ccccc23)cs1,0,0.45202965,4263 -171327,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccnc1,0,0.28194764,10452 -171328,CCN(CC)C(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1,0,0.46402895,3956 -171341,CC(=O)c1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12,0,0.30879855,9049 -171354,CCCOc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OC(C)C,0,0.17244552,18020 -171355,COc1cccc(CCc2nnc(N)s2)c1,0,0.15806939,19143 -171375,Cc1ccc(-c2csc(NC(=O)CN3CCC(C(N)=O)CC3)n2)cc1,0,0.08824391,23106 -171383,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,0,0.30930856,9026 -171407,Cn1c(CNC(=O)C2CCCCC2)cc2ccccc21,0,0.19250715,16448 -171417,Cc1cc(=O)n2c3ccccc3n(C)c2n1,0,0.44251564,4508 -171450,COc1ccccc1CNC(=O)Cc1ccccc1,0,0.28975672,10021 -171455,O=[N+]([O-])c1ccc(-c2cnc3ccccc3n2)cc1,0,0.41870445,5130 -171470,Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1,0,0.6724265,933 -171476,CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1,0,0.2306521,13639 -171478,CN(C)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1,0,0.6964799,758 -171494,O=C(NN=C1CCCC1)c1ccc(Br)cc1,0,0.27811027,10673 -171509,CCOC(=O)c1sc(NC(=O)Cc2ccccc2OC)nc1C,0,0.23661064,13238 -171526,COc1ccc(CCNC(=O)c2cccc3ccccc23)cc1OC,0,0.47852316,3621 -171530,CC(C)Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,0,0.371389,6588 -171544,CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.49338624,3302 -171552,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)nc1,0,0.3543344,7164 -171557,Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)c(C)c1,0,0.4820741,3538 -171559,O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.45518664,4165 -171578,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1C,0,0.112703815,22065 -171584,Cc1cc(C)c(N=Cc2c(O)c3ccccc3oc2=O)c(C)c1,0,0.48264548,3527 -171595,O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12,0,0.6673631,974 -171600,O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)c(F)cc1Cl,0,0.5352089,2559 -171604,CC(=O)c1c(C)cc(C)c(CSc2ccccn2)c1C,0,0.3034113,9311 -171607,CC(C)Oc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.20303479,15686 -171617,COc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC,0,0.19139552,16533 -171623,Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1,0,0.30840456,9076 -171630,COc1ccc(Cl)cc1N=Cc1c(O)c2ccccc2oc1=O,0,0.51277477,2925 -171643,Cc1cccc(C)c1OCC1CNC(=O)O1,0,0.24890275,12419 -171658,Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1C,0,0.36570638,6775 -171659,CCc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.3137287,8834 -171671,CN(C)c1cc2c(cc1NC(=O)c1ccccc1Cl)n(C)c(=O)n2C,0,0.2711746,11082 -171685,Cc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)nc1,0,0.57725054,1949 -171690,CC(C)(C)C(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.3666626,6743 -171694,Cc1cccc(C)c1NC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.56434566,2115 -171716,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.29533905,9732 -171722,Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)c(C)c1,0,0.5640175,2120 -171735,CCCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.4138445,5254 -171743,Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC(C)CC2)cc1,0,0.16294952,18756 -171747,CC(C)Oc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,0,0.34434608,7558 -171756,COc1cc(NC(=O)CCN2CCN(CCO)CC2)cc(OC)c1,0,0.18163933,17324 -171765,CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)CC1,0,0.33319178,8010 -171770,C/C(=N\Nc1nccnc1Cl)c1ccc(Cl)c(Cl)c1,0,0.4925493,3318 -171782,C=CCNC(=S)/N=c1/ccccn1Cc1ccccc1,0,0.3708641,6601 -171786,CCc1nc(NCCC(C)C)c2nnn(Cc3ccccc3)c2n1,0,0.27276087,10985 -171794,CCOc1nc(Nc2ccccc2F)nc(OCC)n1,0,0.41484335,5225 -171815,COC(=O)c1cc(/C=C/c2ccccc2)[nH]n1,0,0.5625693,2139 -171844,O=C(c1ccccc1F)N1CCCc2ccccc21,0,0.30048454,9473 -171851,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1,0,0.5781861,1936 -171858,COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1,0,0.5454117,2397 -171861,Cc1ccc(C(=O)Nc2ccccc2Cl)cc1,0,0.37313494,6514 -171873,CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C,0,0.5400985,2473 -171874,COc1cccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)c1,0,0.42246377,5024 -171878,Cn1c(Br)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.17739357,17638 -171881,Cc1nc(NN)nc(NCc2ccccc2)n1,0,0.27174404,11044 -171902,O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCOCC1,0,0.2259104,13993 -171917,COc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC,0,0.68120396,865 -171934,Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)c1,0,0.18399572,17132 -171935,COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.2626935,11574 -171944,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1ccccc1,0,0.22399414,14142 -171945,COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c(OC)c1,0,0.45652518,4125 -171951,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.3030379,9333 -171970,CC1(C)CC(NC(=O)Cc2ccc(Cl)cc2)CC(C)(C)N1,0,0.253256,12130 -171982,COc1ccc(Cl)cc1C(=O)Nc1ccncc1,0,0.3451191,7530 -171985,CCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1,0,0.2566625,11910 -172032,COc1ccc(N)cc1NC(=O)CN1CCCC1,0,0.14774306,19892 -172036,CCCNC(=O)N1CCC(c2ccc3c(c2)OCO3)CC1,0,0.1626933,18780 -172050,CC(C)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.20968507,15188 -172057,Cc1ccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.18668811,16933 -172060,O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1F,0,0.53268164,2599 -172080,COCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.20371003,15621 -172101,CC(C)(C)c1csc(NC(=O)c2ccccc2O)n1,0,0.36957392,6647 -172109,COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1,1,0.87773776,107 -172128,COc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.6125182,1516 -172135,COCC(=O)Nc1cc(C)cn(Cc2ccccc2Cl)c1=O,0,0.14196743,20302 -172143,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21,0,0.30851328,9069 -172161,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1,0,0.5249679,2716 -172167,CCCn1nnnc1NCc1ccccc1F,0,0.13867755,20525 -172189,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12,0,0.15922904,19050 -172203,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1,0,0.13096699,21032 -172219,COc1ccc(CCNc2c(C=O)c(=O)[nH]c3ccccc23)cc1OC,0,0.6790121,883 -172236,COc1ccc(NC(=O)CSc2nncn2N)c(OC)c1,0,0.1021403,22597 -172244,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1OC,0,0.33601242,7887 -172258,CC1(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1(Cl)Cl,0,0.13458699,20799 -172259,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(F)cc1,0,0.37278134,6528 -172263,CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.29368457,9807 -172277,CS(=O)(=O)N1CCCC(C(=O)Nc2cccc(F)c2)C1,0,0.1540721,19456 -172280,CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C,0,0.34805128,7412 -172281,C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O,0,0.2216879,14313 -172285,COc1ccccc1-n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.58158624,1892 -172296,CN(Cc1nc2ccccc2n1C)c1ccccc1,0,0.29977244,9510 -172298,CCCn1nnnc1NCc1cccc(Cl)c1,0,0.14970978,19762 -172331,CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.09081563,23023 -172335,COc1ccc2c(c1)nc(CN1CCN(CCO)CC1)n2C,0,0.28388605,10361 -172391,Oc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1,0,0.67430604,916 -172403,O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1,0,0.17980847,17455 -172407,Cc1cccc(C(=O)NN/C=C/C(=O)c2ccccc2)c1,0,0.4403408,4563 -172434,CCCn1c(C(O)c2cccc(OC)c2)nc2ccccc21,0,0.47299457,3739 -172437,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.39152727,5907 -172450,CCc1c(C)nc2c(-c3ccccc3)c(C)[nH]n2c1=O,0,0.47072038,3797 -172459,COc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.20523179,15519 -172474,CC(C(=O)O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.14607397,20008 -172487,COc1cc(OC)c(OC)cc1/C=N/n1c(C)nc2ccccc2c1=O,0,0.708579,684 -172516,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1,0,0.3241731,8385 -172517,C=CCNC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.3265365,8287 -172525,Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1,0,0.45298842,4230 -172526,COc1ccc(C(=O)NCc2c(C)oc(C)c2C(=O)O)cc1,0,0.16700943,18418 -172534,C=CCNc1nc(Cl)nc(Nc2ccccc2)n1,0,0.30933577,9025 -172535,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1Cl,0,0.26647505,11347 -172538,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccn2)cc1OC,0,0.52910304,2658 -172545,C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.13963631,20468 -172552,O=C(O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1,0,0.08265386,23270 -172555,C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)[C@H](CCCO)[C@@H](OCC)O1,0,0.18133025,17344 -172565,O=C(O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.09770768,22780 -172576,C=CCOC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.07788104,23379 -172579,C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.10115663,22643 -172594,C#CCNC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.12862006,21179 -172600,O=C(NCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.07509727,23451 -172621,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.16435976,18623 -172623,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.10603339,22411 -172633,O=C(NCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.1599115,19005 -172647,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.4375704,4633 -172678,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.45221147,4258 -172689,O=C(O)c1ccccc1NCc1cccs1,0,0.13675824,20653 -172698,O=C(CCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.2541968,12068 -172704,COc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.3492071,7351 -172718,O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12,0,0.105701745,22426 -172719,O=S(=O)(NCCc1ccccc1)c1ccc(Br)cc1,0,0.3041604,9266 -172726,Cc1ccc(C)c(N2CCN(C(=O)C3CCC3)CC2)c1,0,0.22207947,14287 -172731,Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.24961227,12367 -172739,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC,0,0.15896836,19068 -172763,C=CCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.5133122,2916 -172783,COc1ccccc1C(=O)Nc1cc(C)on1,0,0.21617873,14718 -172792,COC(=O)COc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.12967102,21114 -172800,COC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.2793749,10607 -172804,Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,0,0.5080443,3010 -172810,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2,0,0.38586617,6085 -172818,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)C,0,0.34680396,7457 -172819,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.32911438,8180 -172848,COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.12662505,21302 -172855,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.1473783,19925 -172858,COc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)CCl)cc1,1,0.7483727,501 -172869,COc1ccc(C2C(C#N)=C(N)Oc3cccc(O)c32)cc1,0,0.78164285,339 -172878,CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.3791261,6309 -172892,COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20819269,15309 -172922,COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1,0,0.24528506,12655 -172940,C=CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1Cl,0,0.22097787,14366 -172985,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C(=O)O,0,0.25355044,12112 -172989,O=c1nc(-c2ccccc2Cl)c2cc(F)ccc2[nH]1,0,0.66485023,985 -172992,COc1ccccc1C(=O)Nc1ccncc1,0,0.28189,10456 -172998,COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cc2ccccc2o1,0,0.5707631,2030 -173005,COc1ccc(Cl)cc1S(=O)(=O)NCCCn1ccnc1,0,0.27795944,10683 -173030,Cc1ccc(C)c(Cn2c(=O)n(C)c(=O)c3sccc32)c1,0,0.19580418,16190 -173046,CCOc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1,0,0.30658233,9153 -173047,O=C(Nc1cc(Cl)ccc1O)C1CC(c2ccccc2O)=NO1,0,0.5356978,2554 -173050,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.13551813,20737 -173058,O=C(Nc1ccccc1Cl)c1ccc([N+](=O)[O-])o1,1,0.8883353,92 -173070,Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3F)CC2)n1,0,0.5128042,2921 -173081,NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,0,0.13997023,20445 -173093,CN(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.14412461,20143 -173107,C=CCNC(=O)CN1C(=O)c2cccc3cccc1c23,0,0.36209697,6899 -173117,COc1ccc(OC)c(S(=O)(=O)NCc2ccccn2)c1,0,0.26743022,11304 -173129,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Cl)cc1,0,0.51623046,2864 -173133,COc1ccc(C)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.51492107,2891 -173135,COc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1,0,0.1920849,16480 -173143,COc1ccc(NCc2ccsc2)cc1,0,0.26835814,11247 -173151,COc1cccc(OC)c1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.45504662,4170 -173171,Cc1cccc(Nc2nc(-c3ccccc3)cs2)n1,0,0.55092937,2320 -173172,CN(C)CCCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.36224726,6893 -173183,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1Cl,0,0.19745323,16069 -173195,CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.41031128,5354 -173208,Cc1cccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1,0,0.47375664,3720 -173210,CCCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.362392,6889 -173212,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(Cl)c1C,0,0.51326984,2917 -173213,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c1,0,0.15752527,19193 -173217,Cc1cccc(NC(=O)CCN2CCC(C)CC2)c1,0,0.1658953,18507 -173227,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.09492674,22886 -173232,CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,0,0.76714474,391 -173251,O=C(c1cccs1)N1CCN(c2cccc(Cl)c2)CC1,0,0.3064356,9163 -173258,CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)C(C)C2)c(F)c1,0,0.25070527,12287 -173261,CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1,0,0.42900905,4865 -173270,O=C(Nc1cccc(F)c1)c1cccnc1,0,0.22411111,14131 -173274,CCCCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.46018896,4046 -173276,CC(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,0,0.17757648,17619 -173280,CCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O,0,0.12562205,21353 -173283,CCCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,0,0.4997392,3164 -173285,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2[nH]1,0,0.31197435,8905 -173290,CC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.39942738,5673 -173291,CC(=O)N1N=C(c2ccccc2O)CC1c1cccs1,0,0.5307067,2629 -173300,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.13469125,20788 -173306,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.441726,4529 -173314,CCOC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.37098923,6600 -173315,CC(=O)C(C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.43752098,4635 -173346,CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12,0,0.61400664,1492 -173352,O=S(=O)(Nc1ncccn1)c1ccc(Cl)cc1,0,0.260937,11661 -173388,CCOc1ccc(Cl)cc1CNCCCSc1ncccn1,0,0.19095004,16567 -173399,COc1ccc(Cl)cc1C(=O)NC1=NCCS1,0,0.2997435,9513 -173401,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.05064013,23719 -173416,CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2)cc1,0,0.2642036,11492 -173426,Cc1ccc(SCC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.22415869,14129 -173442,CCN(CC)CCn1c2ccccc2c2n[nH]c(=S)nc21,0,0.56820184,2056 -173459,CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.35657293,7104 -173474,Cc1ccc(Nc2ncnc3c2cnn3C)c(C)c1,0,0.52218604,2751 -173495,CCOc1ccc(Nc2ncnc3c2cnn3C)cc1,0,0.55225784,2297 -173499,CCOc1ccccc1C(=O)NC1CCN(CC(=O)Nc2cc(OC)ccc2OC)CC1,0,0.17766476,17612 -173502,OC(CCN1CCOCC1)c1ccccc1,0,0.27434492,10880 -173525,O=C(O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21,0,0.24118419,12923 -173536,CCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.49241784,3323 -173543,CCOc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(OCC)c1OCC,0,0.26752517,11296 -173556,Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2)n1,0,0.24164546,12896 -173564,COc1ccc(C(=O)Nn2c(CC(C)C)nc3cc(OC)c(OC)cc3c2=O)c(OC)c1,0,0.2693029,11189 -173575,CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc2c(c1)OCO2,0,0.38968143,5951 -173585,O=C(Cc1ccccc1)Nc1nccs1,0,0.27849036,10659 -173588,CC(C)n1c(COc2ccccc2)nc2ccccc21,0,0.34833956,7399 -173593,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-],0,0.40905264,5387 -173594,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.14594425,20017 -173615,CCCOc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.23281315,13511 -173625,Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1,0,0.37394014,6483 -173626,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)(C)O2,0,0.085408136,23193 -173627,Cn1c(COc2ccc(F)cc2)nc2ccccc21,0,0.37680718,6384 -173647,CCOc1ccc(OCc2ccc(C(=O)NC(C)C)o2)cc1,0,0.1721637,18039 -173654,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1,0,0.21083482,15098 -173659,COc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1,0,0.39261687,5886 -173663,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccccn1,0,0.13365886,20847 -173670,COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.3391107,7770 -173677,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.47473365,3702 -173689,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1cccc(C(C)=O)c1,0,0.16489485,18576 -173704,Cc1nc(C)n(CCNC(=O)c2ccco2)n1,0,0.17510441,17819 -173713,COc1ccccc1OCC(O)CN1CCOCC1,0,0.1549775,19398 -173717,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1OC,0,0.16668391,18449 -173724,CCc1c(C)nc2ncnn2c1Nc1ccc(C)cc1,0,0.4448003,4431 -173726,CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.17632529,17721 -173728,COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.2786501,10646 -173732,O=C(O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.22152884,14323 -173741,O=C(O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,0,0.07583603,23427 -173751,OCCNCC(O)CN1c2ccccc2Sc2ccccc21,0,0.4117676,5322 -173752,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21,0,0.10453683,22489 -173765,O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3,0,0.29243508,9876 -173768,CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19985352,15905 -173774,Cc1ccc(NC(=O)Nc2cccc(F)c2)nc1,0,0.30164427,9401 -173776,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCO2)cc1,0,0.1758561,17753 -173780,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1,0,0.28315255,10399 -173782,CC1(C)CC(NC(=O)c2ccccc2F)CC(C)(C)N1,0,0.26509634,11443 -173789,Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)c1,0,0.22095644,14369 -173800,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.06817334,23564 -173802,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.16671473,18445 -173811,CC(C)N(Cc1ccccc1)C(=O)COc1ccccc1,0,0.22277144,14238 -173829,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1,0,0.22058895,14405 -173832,Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.29683402,9664 -173844,Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.2222613,14268 -173855,Cc1ccc(SCC(=O)NCc2ccccc2)cc1,0,0.22654666,13941 -173863,CCOc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,0,0.44200945,4521 -173883,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.3510389,7291 -173888,COC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.37632918,6405 -173892,O=C(c1cccc(F)c1F)N1CCCc2ccccc21,0,0.19102158,16559 -173894,CC(=O)N1CC(=O)N(c2ccccc2)C1=O,0,0.19732396,16081 -173915,CN(C)CC#CCC(O)(c1ccccc1)C1CCCCC1,0,0.30154708,9406 -173925,Cc1cccc(OCC(O)Cn2ccnc2C)c1,0,0.13531825,20746 -173926,CCOC(=O)Cc1csc(NC(=O)CCc2ccccc2)n1,0,0.18492514,17053 -173927,CN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O,0,0.773968,371 -173938,CC(C)(C)Nc1nc(Cl)nc(Nc2ccccc2)n1,0,0.35482705,7157 -173940,CC(C)CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.11907304,21738 -173949,CCc1cc2c(=O)oc(-c3ccccc3F)nc2s1,0,0.57321364,2005 -173956,O=C(NCc1ccccc1Cl)C1CCCN1C(=O)Nc1ccccc1,0,0.11402967,21996 -173965,Cc1ccc2[nH]c(CNC(=O)c3ccc(F)cc3)cc2c1,0,0.27622765,10774 -173966,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(F)cc1,0,0.49695358,3225 -173970,CSc1c(CC(=O)Nc2ccccc2)n(C)c2ccccc12,0,0.26220366,11595 -173972,COc1ccccc1OP(=O)(Nc1ccc(Br)cc1)Oc1ccccc1OC,0,0.6498419,1133 -173979,CC(C)Oc1ccccc1C1(c2ccccc2)NC(=O)NC1=O,0,0.41365153,5261 -173980,COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)c(OC)c1,0,0.6169217,1462 -173989,CCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.19732462,16080 -173990,CN(C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.120642684,21647 -173995,Cc1csc(NC(=O)Cc2c(F)cccc2Cl)n1,0,0.2885743,10097 -174001,COc1ccc(OC)c(NC(=O)CN2C(=O)COc3ccc(C)cc32)c1,0,0.14299834,20233 -174002,Nc1ccc(-c2nnn(Cc3ccccc3)n2)cc1,0,0.15590341,19319 -174004,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.2759934,10793 -174006,COC(=O)C1=C(C)NC(=O)NC1c1c(O)ccc2ccccc12,0,0.5977654,1695 -174007,CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1,0,0.4072146,5433 -174058,CCc1ccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)cc1,0,0.15355343,19492 -174063,C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O,0,0.2262377,13973 -174074,CCN(CC)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1,0,0.33139017,8085 -174086,Cc1cc(C)n(C(=O)Cn2nc(C)c(Br)c2C)n1,0,0.2544144,12051 -174093,Cc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1,0,0.7576645,450 -174114,CC(=O)Nc1ccc2nc(-c3cccn3C)[nH]c2c1,0,0.37170202,6572 -174146,Cc1nn(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.25580767,11963 -174150,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.29940033,9533 -174159,CC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O,1,0.8781099,106 -174162,CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)(C)O2,0,0.19591144,16180 -174164,CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.20238404,15742 -174172,O=C(O)c1ccccc1-c1ccccc1C(=O)NCCc1ccccc1,0,0.21152304,15040 -174175,CC(C)Sc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.11622764,21887 -174181,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2,0,0.1431983,20220 -174182,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OCC,0,0.58729875,1824 -174191,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1,0,0.23101918,13611 -174235,O=C(O)C1CC1(c1ccccc1)c1ccccc1,0,0.32927778,8170 -174244,CC(c1ccccc1)n1c(CO)nc2ccccc21,0,0.35071778,7297 -174248,COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)C(=O)NC2=S)cc1,0,0.46542954,3922 -174259,Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.19368848,16337 -174261,CC(C)CNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.15735036,19213 -174272,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccc(F)cc2)cc1,0,0.17011328,18196 -174281,CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1,0,0.34512118,7529 -174285,CCCc1cc(Nc2ccccc2)n2ncnc2n1,0,0.25583833,11957 -174288,Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCCCC2)cc1,0,0.31908706,8608 -174309,O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.22076544,14388 -174328,Cc1cccc(C)c1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.1143671,21976 -174333,COc1ccc(Cl)cc1NC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.30557996,9202 -174334,Cc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1,0,0.42681098,4921 -174337,COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.26495746,11455 -174352,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cccc(C)c1,0,0.38331193,6158 -174365,CCSc1nc2sc3c(c2c(=O)n1CC)CCC3,0,0.4145095,5238 -174378,Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.36925304,6658 -174379,COc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)cc1,0,0.18880479,16743 -174394,Cc1ccccc1OCCn1cc(C=O)c2ccccc21,0,0.6607639,1026 -174396,COc1ccccc1NC(=O)Nc1cccc(C)n1,0,0.2708081,11107 -174405,Clc1ccc(-c2nc(N3CCOCC3)nc3ccccc23)cc1,0,0.6956726,764 -174410,CC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C,0,0.35307866,7211 -174424,CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)NC)cc3)c3ccccc23)cc1,0,0.37902588,6313 -174437,COc1ccccc1C(=O)NNC(=O)c1cccc(O)c1,0,0.3477397,7425 -174448,CCCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(OC)cc2)cc1OC,0,0.40392774,5527 -174449,Cc1cccc(N(O)C(=O)Nc2cccc(Cl)c2)c1,0,0.27695236,10733 -174461,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1,0,0.22440128,14108 -174464,Cc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.290572,9980 -174471,CC1Oc2ccccc2N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.14329293,20213 -174489,CCN(CC)N=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.51256216,2929 -174505,COc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OC,0,0.20106672,15840 -174515,CCCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Br)OCO2,0,0.4154466,5204 -174525,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.15465212,19415 -174529,COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccco2)cc1,0,0.09886269,22727 -174531,COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1OC,0,0.5930045,1753 -174540,CCOc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1,0,0.60517246,1595 -174542,CCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.40621933,5467 -174555,CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.21509743,14801 -174577,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.11323492,22034 -174586,COc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,0,0.22056627,14407 -174589,CCOc1ccc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.18758415,16858 -174638,CCCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.06965192,23545 -174669,O=C(Nc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1,0,0.3375918,7826 -174677,O=C(O)CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.25938365,11751 -174690,COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)N=Cc1ccccc1O,1,0.8966609,79 -174694,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C,0,0.2694129,11184 -174701,O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1,0,0.20303863,15685 -174702,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.280531,10539 -174708,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCC(C)C,0,0.17839365,17552 -174713,Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)c1,0,0.34847593,7390 -174714,COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC,0,0.37158173,6580 -174726,COc1ccc(OC)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c1,0,0.50248057,3110 -174737,CCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.1478097,19887 -174741,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC,0,0.17403273,17906 -174744,C=CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OC,0,0.2936257,9811 -174762,CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.19496012,16259 -174772,O=C(CN1CCCCC1)N/N=C/c1ccc(Cl)cc1Cl,0,0.4753109,3686 -174773,COc1cccc(Nc2nc(C)cc(C)c2C(N)=O)c1,0,0.56446874,2114 -174791,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1cccc(Cl)c1,0,0.17747675,17628 -174794,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,0,0.31232294,8889 -174799,COc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)cc1,0,0.512987,2920 -174800,C=CCc1cccc(CNn2cnnc2)c1O,0,0.2498759,12349 -174805,CCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.2699026,11158 -174809,CN(C(=O)c1ccco1)c1nc(-c2ccc(F)cc2)cs1,0,0.26577425,11393 -174850,CCOc1ccc(C2(C)CC(=O)N(C)C2=O)cc1,0,0.25969255,11733 -174871,COc1ccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c2c1,0,0.37924924,6304 -174898,COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC,0,0.6043482,1600 -174907,CCc1cc2c(NC(Cc3ccccc3)C(=O)O)ncnc2s1,0,0.35342026,7200 -174908,NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.28085816,10523 -174909,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.13166212,20982 -174910,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c(OC)c1,0,0.23296486,13499 -174920,CCCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.33824345,7803 -174943,COc1ccc(Cc2c(O)nc(SCC(C)C)[nH]c2=O)cc1,0,0.15458417,19420 -174944,OCCCc1nc2ccccc2n1Cc1ccccc1,0,0.31198907,8904 -174952,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2,0,0.3099912,8993 -174968,COc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1,0,0.29902208,9553 -174985,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1,0,0.13424024,20821 -174987,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c1,0,0.13598438,20709 -174995,COc1ccc(NCc2cccnc2)cc1,0,0.24587852,12619 -174998,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1,0,0.17585695,17752 -175011,O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.09597298,22835 -175019,CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.16853254,18297 -175026,CC(=O)Oc1ccc(C(=O)NCc2ccco2)cc1,0,0.18226112,17264 -175038,CCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCCC3,0,0.23044866,13656 -175045,COc1ccc(N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.2819979,10450 -175056,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.18464233,17080 -175057,CC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1,0,0.11892307,21745 -175068,O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2,0,0.5733027,2001 -175069,CCOc1ccc(C(=O)N2CCc3ccccc32)cc1,0,0.34051815,7725 -175071,Cc1ccccc1S(=O)(=O)N1CCN(C)CC1,0,0.15320967,19524 -175079,O=C(Oc1ccc(Cl)cc1)N1CCOCC1,0,0.18348578,17168 -175082,CCOC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1,0,0.27679804,10741 -175096,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1,0,0.15419747,19450 -175099,O=C(NCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.11783694,21798 -175103,COc1cc(N)ccc1-c1cc2ccccc2oc1=O,0,0.6029407,1620 -175111,Cc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.12189874,21567 -175123,COc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1,0,0.2363922,13253 -175130,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(C)(=O)=O)cc1,0,0.3286419,8192 -175145,O=C(O)Cn1nc(-c2ccccc2)ccc1=O,0,0.18384539,17143 -175154,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1,0,0.18779738,16830 -175156,Cn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O,0,0.25583988,11956 -175174,CCCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24957618,12370 -175178,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,0,0.3498825,7330 -175181,NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,0,0.14830418,19846 -175195,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0,0.25303534,12144 -175204,CCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.14394188,20150 -175208,Cc1csc(NC(=O)c2ccccc2)n1,0,0.3057718,9191 -175238,CC1CCCC(C)N1S(=O)(=O)c1ccc(Cl)cc1,0,0.29976204,9511 -175242,CCCc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.18192825,17296 -175247,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1,0,0.2552117,12001 -175253,O=[N+]([O-])c1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.18694067,16916 -175257,CC(=O)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.4419749,4524 -175293,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1cc(C)ccc1C,0,0.08237535,23277 -175304,CCN(CC)C(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.24535824,12650 -175322,CCOC(=O)CNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C,0,0.11122044,22148 -175335,CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21,0,0.2961749,9698 -175347,CC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,0,0.56203747,2144 -175362,CC(=O)N(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.11424407,21983 -175368,CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1,0,0.15369795,19479 -175392,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.18837401,16774 -175399,C=CCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21,0,0.35220265,7247 -175403,COc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1OC,0,0.3972707,5754 -175405,CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1cccc(Cl)c1,0,0.33153945,8076 -175410,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.24311936,12802 -175412,Cc1ccc(C)c(NC(=O)CSc2nncn2C)c1,0,0.15332204,19506 -175415,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1,0,0.19543065,16219 -175422,O=C(O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.20531636,15514 -175428,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NN(C)C)cc2)n1,0,0.5525977,2292 -175452,COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1,1,0.85901093,137 -175477,COc1cc(/C=N/NC(=O)CC#N)ccc1Oc1nc(Cl)ncc1F,0,0.43511644,4710 -175496,CCCCC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.19756761,16060 -175499,CCN(CC)CCCCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.29378307,9802 -175502,COc1ccc(OC(=O)N2CCOCC2)cc1,0,0.12826566,21201 -175519,O=S(=O)(c1ccc(Br)cc1)N1CCCC1,0,0.21142866,15048 -175524,CC(Cc1ccccc1)NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.22557601,14013 -175527,COc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl,1,0.8002433,262 -175531,COc1ccc2oc(=N)c(C(=O)Nc3ccccc3Cl)cc2c1,0,0.6848522,830 -175552,CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.18775968,16836 -175587,CCN(CC)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.10595052,22414 -175591,Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)nc2c1,0,0.67090714,950 -175602,CN(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O,0,0.18415384,17120 -175607,CCOc1ccc(N2C(=O)CC(C(C)c3ccccc3)C2=O)cc1,0,0.38186935,6209 -175609,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1,0,0.19643062,16139 -175613,CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC,0,0.2035505,15634 -175616,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1CC,0,0.20070381,15864 -175628,CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.23208283,13543 -175633,COc1ccc(OC)c(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1,0,0.61037695,1542 -175649,Cc1cc(Br)ccc1N=C1NC(=O)CS1,0,0.45375693,4205 -175650,O=C(Nc1nccs1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.53221625,2606 -175665,Cc1ccc(CC2C(=O)N(c3cc(C)ccc3C)C(=O)C2C)cc1,0,0.36038327,6964 -175674,COc1ccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.4133444,5272 -175677,O=C(NCCN1CCOCC1)c1c(Cl)cccc1Cl,0,0.22532912,14037 -175687,Cc1ccc(NC(=O)CCN2CCC(C(N)=O)CC2)cc1,0,0.16493098,18573 -175695,O=C(NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.24009098,13006 -175719,Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.178185,17570 -175727,Cn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.14724924,19933 -175742,Cc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1C,0,0.15695001,19242 -175744,O=C(O)c1cc(NC(=O)C2CCCO2)cc(C(=O)O)c1,0,0.10702167,22357 -175748,CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.18585244,16991 -175749,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.31542042,8760 -175751,CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN(C)C,0,0.16710034,18412 -175765,O=C(Nc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-],0,0.6745831,914 -175766,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC,0,0.43675807,4659 -175778,COCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.29031518,9992 -175781,CC(C)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1,0,0.22900233,13763 -175790,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1,0,0.20376185,15615 -175808,Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccc(F)cc1,0,0.29427508,9783 -175814,CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.36803898,6699 -175816,CN(C)N=Nc1ccc(-c2cn(Cc3ccccc3)cn2)cc1,0,0.53515494,2560 -175820,COc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.26609978,11372 -175824,CCN(CC)CCCN(C(=O)c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1,0,0.56225914,2140 -175834,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC,0,0.3366004,7860 -175860,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1,0,0.23194705,13556 -175863,CCOc1ccc(CNn2cnnc2)cc1,0,0.23813786,13121 -175868,COc1ccc(OC)c(-c2csc(N(C)C(=O)c3ccco3)n2)c1,0,0.40771726,5421 -175872,CCn1c(C)nnc1SCC(=O)Nc1ccccc1OC,0,0.106240176,22397 -175878,CC(NC(=O)Cc1ccccc1)c1ccccc1,0,0.33026743,8129 -175883,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.43286353,4771 -175895,O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.3830303,6170 -175897,CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21,0,0.45494264,4171 -175907,CCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(C)cc2)C1,0,0.32603827,8304 -175922,CCOC(=O)c1cnc(SSc2ncc(C(=O)OCC)c(N)n2)nc1N,0,0.34299234,7622 -175923,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.17621413,17733 -175953,O=S(=O)(Nc1ccc(F)cc1)c1cccc2nsnc12,0,0.26986304,11159 -175954,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,0,0.17031291,18180 -175963,CC(=O)Oc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1,0,0.1908094,16578 -175965,Cc1cccc(C)c1NC(=O)c1cccnc1,0,0.30410793,9271 -175967,O=C(Nc1cccc2cccnc12)c1cc(F)c(F)cc1Cl,0,0.6970116,753 -175979,CC(=O)Nc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1,0,0.29896957,9555 -175990,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.04658568,23737 -176004,CN(C)CCCNC(=S)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.21009299,15153 -176017,CCCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,0,0.19915162,15957 -176019,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3cccc(OC)c3)CC2)cc1,0,0.1668412,18433 -176060,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCCC3)cc2)C1,0,0.14564267,20038 -176065,CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2297644,13696 -176076,COC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.30302984,9334 -176078,CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.5115421,2951 -176083,Cn1c2ccccc2c2n[nH]c(=S)nc21,0,0.522087,2752 -176088,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.24769318,12507 -176098,COC(=O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.23846169,13092 -176108,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.17260471,18011 -176109,O=S(=O)(c1ccccc1)N1CCc2ccccc2C1,0,0.23550527,13326 -176110,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1,0,0.19775607,16049 -176120,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)CC1,0,0.12659833,21305 -176123,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1,0,0.12552431,21361 -176134,CCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1,0,0.23686008,13216 -176139,CN(CC(=O)Nc1ccc(Cl)cc1)C1CCCCC1,0,0.24170586,12894 -176143,COCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1532788,19513 -176170,CC(C)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.14029829,20415 -176171,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.16495617,18572 -176173,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-],0,0.39956445,5670 -176178,COc1ccc2cc(C#N)c(N3CCOCC3)nc2c1,0,0.51100206,2965 -176183,O=c1[nH]c(/C=C\c2cccc(Cl)c2)nc(O)c1[N+](=O)[O-],0,0.6728614,929 -176200,CC(C)CC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.20073427,15861 -176201,COc1ccccc1NC(=O)CSc1nncn1N,0,0.13042262,21069 -176210,Nc1nc(-c2cc(O)ccc2[N+](=O)[O-])cc(-c2ccccc2)c1[N+](=O)[O-],1,0.8242726,208 -176221,Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1,0,0.40249294,5570 -176227,CC(C)(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.14021726,20419 -176240,O=c1[nH]c(/C=C/c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.7793989,349 -176300,COc1ccc(-c2nnc(OC)c3ccccc23)cc1,0,0.4484477,4329 -176303,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12358294,21483 -176318,Nc1nnnn1/N=C/c1ccc(Br)cc1,0,0.27291054,10975 -176334,COc1cccc(N2CCN(C(=S)Nc3ccc(C)cc3C)CC2)c1,0,0.22015513,14440 -176337,CS(=O)(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.34840754,7396 -176349,O=C(Nc1ccc(Cl)c(Cl)c1)Nn1cnnc1,0,0.3161575,8732 -176352,CCOc1ccccc1/C=C/c1nc2ccccc2[nH]c1=O,1,0.8341888,186 -176389,COc1cc(Nc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],0,0.63556963,1259 -176399,CCOc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.4090035,5390 -176406,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Br)cc1,0,0.5369437,2528 -176409,CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.35021454,7320 -176419,O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1,0,0.23686981,13215 -176426,CS(=O)(=O)N1c2ccccc2[C@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]12,0,0.11814259,21781 -176437,N#CCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N,0,0.5268757,2690 -176483,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)N21,0,0.15577139,19327 -176508,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.15559904,19341 -176558,OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1,0,0.537172,2523 -176563,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.355538,7136 -176593,CC1=C(N2CCCCC2)CCC1=O,0,0.19685,16106 -176597,O=C1C=C(c2ccc3[nH]ccc3c2)CCC1,0,0.43272036,4774 -176600,COc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)c1,0,0.17478012,17843 -176626,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.32267082,8453 -176630,CN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.39399347,5856 -176647,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.18439126,17099 -176664,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.1729671,17984 -176665,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.19480366,16267 -176667,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.17207001,18049 -176680,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0,0.27874213,10639 -176708,Cc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1,0,0.4817544,3544 -176716,CNC(=O)N(O)C1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C,0,0.35017088,7322 -176721,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccc1,0,0.3050755,9227 -176727,COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1,0,0.51147413,2955 -176736,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccccc1,0,0.20158863,15803 -176739,C[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12,0,0.22808361,13824 -176743,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1,0,0.65100485,1121 -176772,CCCC(NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.24986275,12350 -176777,C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17118436,18123 -176779,CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.420243,5087 -176787,COc1ccc(-c2c(C)oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)cc1OC,0,0.3245378,8372 -176792,COc1ccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc1OC,0,0.6223405,1409 -176797,O=C1CN(O)C(c2ccccc2Cl)=c2cc(Br)ccc2=N1,0,0.6124003,1518 -176805,COc1ccc2occ(C(=O)c3ccc(N)cc3)c2c1,0,0.62571806,1372 -176817,COc1cc2c(cc1OC)CN(CCOc1ccc(Br)cc1)CC2,0,0.4207781,5073 -176821,CCC(NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O,0,0.23237008,13529 -176832,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1,0,0.19807652,16026 -176836,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.19682583,16108 -176852,O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.12758887,21254 -176855,Cc1c(C)c2c(OCC(=O)NCC(C)C)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.22349799,14172 -176862,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.30707473,9132 -176886,C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1,0,0.35583243,7127 -176897,COC(=O)C1NC(=O)N2C(C(=O)OC)C(C)(C)S[C@H]12,0,0.1842645,17108 -176905,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.28531966,10283 -176906,Cc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1,1,0.76518637,403 -176934,CCOP(=O)(OCC)c1ccccc1OCP(C)(=O)COc1ccccc1P(=O)(OCC)OCC,0,0.28885797,10084 -176954,CC(C)Cn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.24356762,12775 -176958,CCOC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H]2CC(=O)OCC,0,0.28695393,10189 -176960,COc1ccc([C@H]2/C=C\CN(C(=O)c3ccc(C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.38323516,6164 -177008,O=C(O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.15222241,19579 -177016,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N)ccc32)cc1,0,0.72174984,614 -177026,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)c1,0,0.3050667,9228 -177027,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C,0,0.21700148,14652 -177033,COc1cccc(-c2ccc(O[C@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1,0,0.3050667,9229 -177035,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3Cl)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.21991916,14452 -177045,COc1ccc2nc3c(cc2c1)c(NC(=O)C(C)(C)C)nn3CC(C)C,1,0.7948834,287 -177063,Cc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1,0,0.3319926,8059 -177073,Cc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2,0,0.5110266,2963 -177102,CC(C)CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21,0,0.21067205,15109 -177103,O=C(O)CC1(CC(=O)N2CCC(C(=O)O)CC2)CCCC1,0,0.11626813,21885 -177109,CCN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.15631083,19292 -177123,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1,0,0.59701544,1703 -177124,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.44482455,4428 -177148,Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1C,0,0.2914524,9930 -177184,Cc1cc(C)c2c(CN3CC(C)OC(C)C3)cc(=O)oc2c1C,0,0.38286385,6174 -177216,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.18182126,17309 -177218,CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.15823457,19125 -177229,O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccccc1,0,0.11382135,22010 -177239,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.19341202,16355 -177240,Cc1cnc2c(c1)C(=O)c1ccccc1-2,0,0.5986165,1680 -177248,CC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1,0,0.22833344,13809 -177273,CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1Cc1ccccc1,0,0.18801105,16811 -177277,O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.21201612,15007 -177279,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCCC1,0,0.18559816,17001 -177315,Cn1c(-c2ccccc2)cnc1NCc1cccc([N+](=O)[O-])c1,0,0.36793867,6705 -177322,CC(C)NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.33173534,8068 -177326,NS(=O)(=O)c1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.39706275,5758 -177330,O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.17535806,17798 -177341,O=C(Nc1ccc(F)cc1)c1ccc(=O)[nH]n1,0,0.23150623,13579 -177355,CC(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1,0,0.2362752,13263 -177361,O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1,0,0.56805766,2060 -177364,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1ccccc1,0,0.21104616,15081 -177374,CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1,0,0.7375845,545 -177398,COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1,0,0.37889054,6318 -177415,Cc1ccccc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1,0,0.15513226,19389 -177430,Cc1cc(=O)oc2cc(OC(C(=O)O)c3ccccc3)ccc12,0,0.49775603,3202 -177432,Cc1coc2cc3oc(=O)ccc3cc12,0,0.6038766,1612 -177444,CCCCC(=O)N1C/C=C\[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C,0,0.3059045,9185 -177471,Cc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.3462608,7480 -177475,CCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.26508516,11444 -177486,CC1C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O,0,0.31069875,8964 -177490,CCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.22071706,14393 -177501,CC(C)CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.21701142,14651 -177509,CC1CCN(CCc2nc3cc(NC(=O)C(C)C)ccc3n2C)CC1,0,0.3132955,8850 -177517,CCOP(=O)(NC(c1ccccc1)c1nc2ccccc2[nH]c1=O)OCC,0,0.35391277,7188 -177530,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C,0,0.30699554,9138 -177544,COc1ccc(/C=N/Nc2nc(C)nc(N)n2)cc1,0,0.64651114,1157 -177573,COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,0,0.4527698,4238 -177579,COn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.48567277,3468 -177585,CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCC)CC3)cc21,0,0.067963086,23565 -177595,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.3627235,6873 -177611,CCOc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,1,0.4830063,3518 -177614,COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O,0,0.29056028,9981 -177629,O=S(=O)(NCc1ccccc1)c1ccc2ccccc2c1,0,0.30308816,9332 -177632,Cc1cc2ncc(-c3cccs3)nc2cc1C,0,0.45838317,4074 -177667,O=c1c2ccccc2nc(-c2ccccc2Cl)n1-c1cccc(O)c1,0,0.62724054,1350 -177681,CN(C)CCCNc1ncnc2c1cnn2Cc1ccccc1Cl,0,0.20558895,15490 -177689,COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1,0,0.16856307,18292 -177706,Clc1cc(NC2CCCCC2)ncn1,0,0.2594816,11748 -177707,COc1ccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)cc1,0,0.43196788,4798 -177711,COc1c2c(cc3c1C(CC(O)Cc1ccccc1)N(C)CC3)OCO2,0,0.13738796,20607 -177720,COc1cc2c(cc1OC)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])N(C(C)=O)CC2,0,0.49049956,3361 -177723,CC1(C(=O)O)CCC(C(=O)Nc2cccc(F)c2)C1(C)C,0,0.12768896,21248 -177725,CC1CCN(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1,0,0.40103224,5621 -177735,CNC(=O)N(O)C1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C,0,0.40371448,5536 -177815,COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1,0,0.22586222,13997 -177816,COc1ccccc1-c1coc2c(CN3CCCC(C)C3)c(O)ccc2c1=O,0,0.47922918,3600 -177819,Cc1nc(SCc2ccc(F)cc2)n[nH]1,0,0.22739334,13887 -177854,CC(C)[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O,0,0.121281885,21608 -177855,CCOc1ccc(-c2nc(N)nc(C)c2-c2ccc(Cl)cc2)c(O)c1,0,0.81761473,225 -177858,COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)ccc1O,0,0.26367146,11520 -177859,COc1cc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc(OC)c1OC,0,0.53611314,2548 -177876,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O,0,0.3228436,8446 -177903,NC(=O)c1ccccc1C#Cc1ccccc1,0,0.32031226,8554 -177922,COCCCN1CC(=O)N2C(c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.26393428,11507 -177935,CC(C)C[C@@H]1NC(=O)N(CCCn2ccnc2)C1=O,0,0.21500435,14810 -177949,CCN(CC)CCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1,0,0.46341866,3973 -177983,Cc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1,0,0.38758639,6021 -177989,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)O)C1=O,0,0.35007387,7326 -178004,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.3008531,9447 -178043,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.3309365,8103 -178044,Oc1c(Br)cccc1/C=N/c1ncn[nH]1,0,0.47044423,3805 -178047,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc(Cl)cc1,0,0.19815423,16020 -178063,Cc1cc(NC(C)c2ccccc2)n2ncc(-c3ccccc3)c2n1,0,0.51997274,2789 -178068,COc1cc2c(c3oc(=O)cc(CC(=O)O)c13)CCC(C)(C)O2,0,0.3420823,7659 -178078,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N23)c(OC)c1,0,0.10383414,22519 -178085,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.28207937,10446 -178098,CCn1nc(NC(=O)C(C)C)c2cc3cccc(C)c3nc21,1,0.7119735,667 -178103,COc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.3775222,6358 -178111,COCCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.19858916,15996 -178131,Nc1nc(NCCc2ccccc2)nc(NCCO)c1[N+](=O)[O-],0,0.43352607,4749 -178143,O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12,0,0.34837356,7398 -178148,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.65005255,1131 -178152,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,0,0.41177145,5321 -178159,O=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.3464733,7469 -178162,CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.4350178,4713 -178165,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1cccc(C)c1,0,0.4203182,5085 -178204,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cccc(OC)c2)cc1,0,0.3790569,6311 -178214,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC2)cc1,0,0.10678966,22368 -178223,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCC(=O)O)c(C)c3cc2c1C,0,0.11857581,21758 -178230,COC(CSc1nc(N)c2c3c(sc2n1)CN(C)CC3)OC,0,0.34067363,7717 -178233,Nc1nc(SCc2ccccc2)c2[nH]cnc2n1,0,0.43210754,4793 -178240,CN1CCN(c2ccc(NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1,0,0.3185068,8635 -178244,CCC(NC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O,0,0.16252355,18791 -178259,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.19670458,16119 -178272,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC(C)C1,0,0.15110354,19666 -178274,CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,0,0.8125497,236 -178277,Cc1ccccc1-c1ccnc2[nH]n(-c3ccccc3)c(=O)c12,0,0.63208884,1301 -178281,COc1ccc(C(CCN)c2ccc3c(c2)OCO3)cc1,0,0.4520228,4264 -178299,COC(C[C@@H](O)C[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.1769178,17678 -178300,COC(C/C=C\[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.18775003,16838 -178302,COC(C[C@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC,0,0.18766373,16849 -178305,COC(C/C=C\[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.18775003,16839 -178307,CCOc1ccc(-n2c(SCC(=O)OC)nc3sc4c(c3c2=O)CCN(C)C4)cc1,0,0.47378463,3718 -178310,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.6154491,1479 -178324,O=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O,0,0.22435544,14113 -178326,CCOC(=O)COn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.32770368,8238 -178339,CCOC(=O)C1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1,0,0.17473175,17847 -178341,CCOc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.16356698,18715 -178342,CC(=O)Nc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.338619,7789 -178348,Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2Cl)n1,0,0.7280568,577 -178377,Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O,0,0.36733353,6724 -178384,Cc1cc(C)cc(SCc2noc(C(=O)NC(C)C)c2C(=O)NC(C)C)c1,0,0.3220674,8484 -178397,CCOC(=O)COn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.2695828,11171 -178398,COCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20101398,15845 -178409,Fc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1,0,0.54229754,2442 -178411,Fc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1,0,0.4990117,3174 -178413,COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC,0,0.7650726,404 -178436,CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,0,0.4981699,3190 -178455,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccccc2OC)c(O)c1,0,0.8104441,242 -178470,Cc1nc(NN)c2c3c(sc2n1)COC(C)(C)C3,0,0.3497292,7337 -178472,Cc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1,0,0.47965613,3588 -178478,CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C(C)C)OC2,0,0.33728907,7836 -178548,C=C(C)COc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1,0,0.6041903,1608 -178551,Cc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,0,0.31735274,8685 -178561,COc1ccc(N2C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C2=O)cc1,0,0.29331744,9825 -178562,CC(=O)NCCc1nc2cc(NC(=O)c3ccc(F)cc3)ccc2n1C,0,0.33346224,7997 -178565,CC(=O)NCCc1nc2cc(NC(=O)Nc3ccccc3)ccc2n1C,0,0.27939793,10606 -178569,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NCCCOC(C)C,0,0.15024666,19722 -178583,O=C(CCC(=O)N/N=C/c1ccc(Br)o1)N/N=C/c1ccc(Br)o1,0,0.47304088,3736 -178593,N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(c1=O)CCS2,0,0.41886792,5126 -178595,COc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1,0,0.4365838,4665 -178597,CCN(CC)C(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.15118058,19661 -178615,Cc1c(Cl)cccc1NC(=O)[C@@]1(CC(=O)O)CC(/C=C/c2ccccc2)=NO1,0,0.56465185,2110 -178617,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3,0,0.14492835,20088 -178633,Cc1c(C)n(CCO)c2ncnc(Nc3ccc(F)cc3)c12,0,0.44147027,4533 -178638,Cc1cc2oc(=O)c(CC(=O)NCCCO)c(C)c2c2occ(C(C)(C)C)c12,0,0.7262635,586 -178650,Nc1nc(SCc2ccc(Br)cc2)n[nH]1,0,0.26846454,11239 -178672,COc1ccc(C(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1,0,0.4699216,3819 -178676,COCCNc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.25968957,11734 -178686,CCCOc1ccc(C2=CSC3=NCCN23)cc1Cl,0,0.47623992,3667 -178688,CNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.56940293,2046 -178690,O=C1OC(Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc21,1,0.64151686,1203 -178722,Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1,0,0.5486021,2353 -178724,COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)C(C)C)cc1,0,0.2877517,10148 -178726,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(O)cc1O,0,0.6786243,888 -178730,COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)c(OC)c1,0,0.38865426,5987 -178732,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC(C)C,0,0.27807757,10677 -178737,COc1ccc(OC)c(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1,0,0.40521628,5494 -178738,Cc1c(C)n(Cc2ccccc2)c2ncnc(NN)c12,0,0.48844486,3411 -178753,CN1C(=O)N(C)c2ccc(Br)c3cccc1c23,0,0.5114703,2956 -178757,COCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.38127694,6231 -178760,O=C(O)C(Cc1ccc(Cl)cc1)Sc1nc2ccccc2[nH]1,0,0.23560339,13313 -178775,CN1C(=O)C2C[C@@]3(Br)c4ccccc4N(OOSc4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1,0,0.24991748,12345 -178777,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.35810372,7043 -178789,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21,0,0.1907164,16589 -178800,O=C(Cc1ccncc1)N[C@H](CO)Cc1ccccc1,0,0.25073877,12284 -178807,CCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCC,0,0.18835329,16777 -178829,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3cccc(O)c3)CC2)cc1,0,0.39897332,5685 -178844,CC(C)CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCC(C)C,0,0.16984533,18212 -178851,Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,0,0.5618696,2148 -178855,CC(C)NC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NC(C)C,0,0.21927546,14496 -178868,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3,0,0.07257296,23495 -178871,O=C(NCC1CCCO1)c1cc2cc(F)ccc2[nH]1,0,0.24294874,12813 -178880,CCC(C)NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.07491472,23453 -178887,COCCNC(=O)[C@@H]1CSC2c3ccc(OC)c(OC)c3C(=O)N21,0,0.22516264,14051 -178898,Cc1cc(=O)n2[nH]c(SCc3ccccc3Cl)nc2n1,0,0.22020502,14431 -178911,CC(C)CCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.17286514,17991 -178933,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)c(OC)c1,0,0.17355199,17947 -178939,COc1cccc(N2CCN(C(=O)c3cc4c(OC)c(OC)c(OC)cc4[nH]3)CC2)c1,0,0.65013134,1130 -178952,Cc1nc2c(-c3ccccc3)cnn2c(N2CCOCC2)c1C,0,0.5546721,2259 -178956,O=C1[C@@H]2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1,0,0.10995939,22218 -178960,C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.12220661,21552 -178974,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.3910816,5921 -178986,Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12,0,0.5665066,2081 -178987,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(Br)cc2)=NO1,0,0.32089055,8537 -179003,COc1cc(OC)cc(C(=O)NCCc2cnc[nH]2)c1,0,0.24681433,12568 -179016,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1,0,0.6973949,750 -179018,COC(=O)c1c(-c2ccsc2)oc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc12,0,0.66399896,993 -179034,CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.5950995,1723 -179045,CCOC(=O)N1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.24524881,12657 -179064,COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1,0,0.34746525,7437 -179071,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccncc1,0,0.58995354,1790 -179073,CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.31243804,8884 -179107,Cc1cc2oc3ccc(NCCCN4CCOCC4)cc3c(=O)c2cc1C,0,0.606367,1581 -179137,CC(C)C[C@@H](CO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.2329363,13505 -179149,COc1cc2[nH]c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c(OC)c1OC,0,0.6299001,1324 -179156,CCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O,0,0.333028,8021 -179164,Cc1ccc2c(Cn3ccnc3)cc(=O)oc2c1C,0,0.21483903,14825 -179168,Cc1c(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2n1C,0,0.20471841,15555 -179198,CCN(CC)CC1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1,0,0.35217962,7248 -179211,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.31858245,8631 -179215,N#Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17925014,17498 -179239,N#Cc1cn(N2CCCCC2)c(=O)[nH]c1=O,0,0.20106547,15841 -179271,COc1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.2776063,10705 -179281,COc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.12099349,21625 -179300,Cn1cc(C(=O)c2ccc(F)cc2)cc1C=O,0,0.47154197,3777 -179310,Fc1ccccc1Nc1nc2ccccc2o1,0,0.42400637,4985 -179313,CC(C)c1ccc(NC(=O)Cn2ncc3ccccc32)cc1,0,0.33863458,7788 -179315,CC(=O)c1ccccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.41980383,5101 -179324,O=Cc1c(C(=O)O)n(Cc2ccc(F)cc2Cl)c2ccccc12,0,0.5399498,2476 -179336,O=C1NCCCN1Cc1ccc(Cl)cc1,0,0.26637474,11352 -179337,O=C(O)CCSc1nc2ccccc2n1-c1ccccc1,0,0.28498527,10304 -179357,O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccnc1,1,0.85561186,147 -179364,COCCCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCCOC)c2)c1,0,0.28088668,10519 -179377,Cc1cc(C)c2c(=O)cc(C(=O)NCc3ccccc3)oc2c1,0,0.32089156,8536 -179380,CCOC(=O)c1c(C=O)c2ccccc2n1Cc1ccccc1F,0,0.73881483,540 -179411,Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1,0,0.6519613,1109 -179421,Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)c(C)c1NS(C)(=O)=O,0,0.31008065,8989 -179431,COCCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2,0,0.37548217,6430 -179446,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)s1,0,0.37247738,6545 -179463,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1F,0,0.30355313,9303 -179475,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC2=NS(=O)(=O)c3ccccc32)cc1,0,0.40098682,5623 -179487,COc1ccccc1N1CCN(C(=O)c2cc(=O)c3ccc(C)cc3o2)CC1,0,0.527638,2678 -179497,COC(=O)C1CN(C(=O)COc2ccc(Cl)cc2C)c2ccccc2O1,0,0.14087237,20381 -179499,CSc1ncc(Cl)c(C(=O)Nc2cccc(Cl)c2)n1,0,0.4337826,4744 -179503,CCC(C)NC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.14101759,20369 -179509,Cc1cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)ccc1Br,0,0.32399777,8396 -179514,CC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.21250294,14980 -179515,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.41837317,5136 -179517,CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1,0,0.26289666,11566 -179523,COc1cc(Br)c(/C=C/c2ccc3cccc(O)c3n2)cc1OC,0,0.9238197,47 -179524,COc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,0,0.62807786,1343 -179532,CNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.23640211,13250 -179545,COc1ccc(OC)c(CCNC(=O)CN2C(=O)CCSc3ccccc32)c1,0,0.09894852,22723 -179554,CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.23872486,13082 -179572,COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC,0,0.3782984,6341 -179578,CCN(CC)CCCN(C)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.29247886,9872 -179582,Cc1nnc(C)n1/N=C/c1c(O)ccc2ccccc12,0,0.5992827,1672 -179585,CCCn1c2ccccc2c2cnn(CC(=O)N(CC)CC)c(=O)c21,0,0.06832557,23561 -179592,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,0,0.38499427,6106 -179603,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.1797687,17459 -179608,COc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1OC,0,0.43212768,4792 -179621,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(F)cc1F,0,0.4296992,4848 -179631,COCCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.45294538,4232 -179641,CNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1,0,0.58988255,1793 -179664,CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.31216076,8897 -179674,CCCn1c2ccccc2c2cnn(CC(=O)NC(C)CC)c(=O)c21,0,0.05211223,23712 -179707,COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)ccc2=O)cc1,0,0.42417607,4981 -179717,Cc1nc(CNS(=O)(=O)c2ccc(Cl)cc2)cs1,0,0.2428606,12819 -179743,CCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.21959597,14475 -179770,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.16449365,18610 -179772,O=S(=O)(Nc1cccc(F)c1)c1cccc2nsnc12,0,0.2941853,9787 -179786,CC(C)(C)c1cc(/C=C2\NC(=O)NC2=O)cc(C(C)(C)C)c1O,0,0.6489473,1137 -179789,CCOc1ccc(Nc2cc(C)c3ccccc3n2)cc1,0,0.66357917,996 -179806,O=C(O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.16812667,18329 -179810,COc1cccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)c1,0,0.23677012,13222 -179817,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.57310206,2006 -179843,CN1C(=O)CCC(CCC(=O)O)(c2ccccc2O)C1=O,0,0.18336736,17178 -179845,CCOC(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1,0,0.37581268,6420 -179867,CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,0,0.26127285,11646 -179871,Cc1cc(C)c(S(=O)(=O)NCc2csc(C)n2)c(C)c1,0,0.3157827,8743 -179877,COCCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,0,0.51625854,2863 -179892,COC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.315011,8781 -179908,CCn1cc(CCCC(=O)NCc2ccc(OC)cc2)c2ccccc21,0,0.35613889,7118 -179914,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(Cl)ccc2O1,0,0.19484715,16264 -179919,CCn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.295868,9705 -179927,Cc1cc2oc(=O)c(CC(=O)O)c(C)c2c2occ(C(C)(C)C)c12,0,0.5245874,2719 -179930,Cc1cc(C)c2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,0,0.40372276,5535 -179968,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.14788926,19882 -179973,Cc1ccc(S(=O)(=O)Nc2ccccc2C(O)c2ccccc2)cc1,0,0.5768606,1956 -179986,O=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1,0,0.29721406,9639 -179992,O=C(O)c1cc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2)ccc1Cl,0,0.12795775,21223 -180005,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.13176008,20973 -180010,Cc1c(OC(=O)N(C)C)ccc2c1O/C(=C\c1ccco1)C2=O,0,0.76014876,432 -180013,CCOc1ccc(-c2ncncc2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.68320835,848 -180019,CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.20151816,15808 -180035,CCOc1ccc(N)c(SSc2cc(OCC)ccc2N)c1,0,0.5082429,3004 -180036,O=C1C=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.38746226,6027 -180038,Nc1c(Cl)ncnc1NCc1cccnc1,0,0.25637817,11934 -180069,COc1cc2cc(C(=O)N/N=C/c3cccc(OC)c3OC)[nH]c2cc1OC,0,0.826338,199 -180077,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc([N+](=O)[O-])c(C)c1)NCC2,0,0.7220545,613 -180080,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3,0,0.06472182,23604 -180125,CC(C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.20049925,15875 -180131,COc1ccc(-c2c(C)nn3c(N4CCOCC4)cc(C)nc23)cc1OC,0,0.57334805,2000 -180135,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,0,0.088668905,23091 -180138,CC(C)CC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.2348562,13374 -180164,C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.13083532,21040 -180171,COc1ccc(OC)c(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,0,0.34320855,7614 -180193,COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1,0,0.38595435,6079 -180195,Cc1ccc(-c2nc(=O)[nH]c3ccccc23)cc1,0,0.6396169,1222 -180210,Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1,0,0.283671,10374 -180213,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3nonc23)c1,0,0.27837065,10662 -180216,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)ccc1F,0,0.13709526,20627 -180221,Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2c1,0,0.7047742,699 -180269,CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2c1,0,0.50299275,3098 -180295,O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.35131758,7279 -180308,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C)c(N)c1,0,0.26828206,11253 -180317,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(Cl)cc1,0,0.26367378,11519 -180322,CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC,0,0.623919,1395 -180325,O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1,0,0.90009815,74 -180329,Cc1ccccc1OCCn1c(=S)[nH]c2c(N)ncnc21,0,0.31222105,8894 -180332,Cc1cc(C)nc(Nc2ccc(O)cc2)n1,0,0.52294767,2743 -180343,Cc1cccc(NC(=O)c2cc(C)nc3ccccc23)c1,0,0.5166933,2852 -180355,COCCNC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.22190107,14302 -180371,Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.18826774,16785 -180378,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1,0,0.47003788,3817 -180392,COC(=O)Cc1c(C)nc(SCc2ccccc2)[nH]c1=O,0,0.10404264,22511 -180402,CCOC(=O)C(CC(=O)Nc1nc(C(C)=O)c(C)s1)C(C)c1ccccc1,0,0.24729443,12538 -180412,CC1=CC(c2ccccc2)n2nc(NC(=O)CCCC(=O)O)nc2N1,0,0.23135494,13588 -180419,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.5379615,2510 -180437,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1,0,0.0856854,23176 -180445,O=C(Cc1cccs1)Nc1ccccc1F,0,0.24910639,12409 -180447,COc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1O,0,0.8405471,173 -180451,NC(=O)CSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.05548842,23689 -180454,CN(C)c1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1,0,0.22436133,14112 -180458,CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)ccc1C,0,0.49586806,3257 -180459,CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)ccc1OC,0,0.55658865,2225 -180471,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccc(F)c(Cl)c1,0,0.21500792,14809 -180483,C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC,0,0.3170244,8704 -180486,COc1cc(OC)c(OC)cc1CNCc1ccco1,0,0.4149523,5215 -180501,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(C)c3C)sc2n1,1,0.7210535,620 -180502,CC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.2832411,10395 -180508,CCSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.25501424,12019 -180515,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.42271584,5015 -180521,COc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1,0,0.2775569,10707 -180536,C=CCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCNCC2)cc1,0,0.08487013,23205 -180538,COc1nnc(-c2ccc(C)c(S(N)(=O)=O)c2)c2ccccc12,0,0.4435791,4466 -180542,Cc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1,0,0.62831986,1339 -180545,COc1cccc(NC(=O)Nc2nnc(Cc3ccc(F)cc3)s2)c1,0,0.41003358,5360 -180575,COc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1,0,0.6395578,1224 -180579,COc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,0,0.2028607,15702 -180598,CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1,0,0.3199708,8571 -180604,CC(C)Sc1cc(Cl)nc(NC(=O)Nc2ccccc2)n1,0,0.15663362,19265 -180613,CCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1,0,0.33357576,7995 -180617,O=C1CNC(=O)/C(=C\c2ccc(F)cc2)N1,0,0.473739,3721 -180638,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(Cl)cccc2Cl)C1=O,0,0.32006973,8566 -180673,N#Cc1cnc2nc(SCc3ccccc3)nn2c1,0,0.34160888,7680 -180680,CN(C)C(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.27857658,10654 -180693,N#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O,0,0.38823402,6004 -180702,O=C(Nc1ccsc1C(=O)O)c1ccccc1,0,0.11072489,22175 -180718,Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1,0,0.19470985,16272 -180732,COc1ccc(CCN2Cc3c(N)cccc3C2=O)cc1OC,0,0.45914507,4060 -180733,O=c1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c[nH]1,0,0.5573307,2212 -180750,COc1cccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)c1,0,0.15450945,19426 -180751,Clc1ccc(CN2CCC(c3ccccc3)CC2)cc1,0,0.35712904,7085 -180754,CCOC(=O)Cn1c(-c2ccccc2)cc(SC)c(C#N)c1=O,0,0.3077921,9100 -180758,COc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.23200186,13550 -180775,CO/N=C(\C)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1,0,0.38920102,5965 -180777,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCOCC3)nc2n1,0,0.37466475,6457 -180792,COc1ccc(C)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.18595561,16984 -180796,CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O,0,0.19981013,15908 -180804,O=C(O)CC(c1cccc(O)c1)N1Cc2ccccc2C1=O,0,0.11387208,22006 -180812,Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.4237543,4990 -180817,COc1ccccc1NC(=O)c1c[nH]c2ccccc12,0,0.48465028,3490 -180830,N#Cc1ccc(NC(=O)c2cccs2)nc1,0,0.3430414,7620 -180846,Nc1ccc(CCn2ccnc2)cc1,0,0.30559513,9201 -180857,CC(=O)c1cn(N2CCCCC2)c(=O)[nH]c1=O,0,0.15018211,19727 -180870,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3cccc(F)c3)c2cc1C,0,0.5063393,3039 -180884,COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.49471655,3280 -180885,Cc1cccc(Cc2ncc(C(F)(F)F)cc2Cl)c1,0,0.28812715,10127 -180886,CN(C)C(=O)c1cc(C(=O)c2ccccc2)c[nH]1,0,0.25209668,12204 -180892,FC(F)(F)c1ccccc1CCN1CCNCC1,0,0.36142245,6925 -180896,C=CCn1cccc(C(=O)Nc2ccc(C)c(C)c2)c1=O,0,0.32130903,8516 -180927,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21280673,14966 -180929,COc1ccc(C(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.45671228,4120 -180933,Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1O,0,0.42609945,4938 -180954,COC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1,0,0.4353505,4702 -180971,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1,0,0.28263977,10420 -181007,COc1cccc(CN2C(=O)C(C)Oc3ccccc32)c1,0,0.32973132,8150 -181025,CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.48898214,3388 -181033,O=S(=O)(NCc1ccccc1)NCc1ccc(Cl)cc1Cl,0,0.40551385,5483 -181041,NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1,1,0.4856561,3470 -181065,O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CC(F)(F)F,0,0.42581713,4945 -181074,CC1COc2ccccc2N1C(=O)c1ccc(F)cc1,0,0.24737462,12531 -181107,CC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12,0,0.12143363,21595 -181127,CC(=O)Nc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1,1,0.8906147,89 -181135,CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2ccccn2)cc1,0,0.51242757,2933 -181139,COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N,0,0.4237591,4989 -181183,CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,0,0.14158766,20332 -181195,Clc1cc(Br)ccc1NCc1cccnc1,0,0.30432445,9258 -181197,O=[N+]([O-])c1ccc(OCCn2cncn2)cc1,0,0.1986664,15989 -181205,NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.14508319,20081 -181209,O=C1CC(C(=O)O)(c2ccccc2)c2cccc(F)c21,0,0.24794805,12487 -181212,COc1ccc(NC(=O)C(NC(C)=O)C(=O)Nc2ccc(F)cc2)cc1,0,0.17754236,17622 -181217,COc1ccc(Cl)cc1NCCC(O)c1ccc(F)cc1,0,0.40294704,5559 -181239,COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1CS(=O)(=O)C2,0,0.38654175,6059 -181251,COc1cc(C(=O)NCCSc2ccc(F)cc2)cc(OC)c1OC,0,0.36250025,6879 -181258,COc1cc(OC)nc(Oc2ccc(N)c(C)c2)n1,0,0.67857504,889 -181264,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0,0.752715,476 -181297,Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O,0,0.41342768,5269 -181302,FC(F)(F)c1cc(Nc2ccccc2)nc(-c2ccccn2)n1,0,0.75313973,472 -181306,O=[N+]([O-])/C(=C\Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1,0,0.54998684,2332 -181317,Oc1ccccc1-c1nnc2n1CCCCC2,0,0.1880465,16806 -181336,CCOC(=O)c1ccccc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.20938504,15213 -181338,COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1,0,0.3250967,8348 -181339,Nc1ccccc1OCCOc1ccccc1N,0,0.31775305,8669 -181340,C=CCN(CC=C)CC(=O)Nc1cccc(Oc2cnccn2)c1,0,0.2909983,9952 -181342,NC(=O)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1,0,0.21215837,14999 -181352,CC(C)Nc1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N,0,0.6420879,1195 -181365,N#Cc1c(Cl)nc(-c2ccncc2)nc1-c1ccccc1,0,0.58512104,1849 -181372,O=C(c1ccccc1)c1ncc[nH]1,0,0.54309213,2428 -181376,Cc1cc(C)c(S(=O)(=O)c2cccc(Br)c2C)c(=O)[nH]1,0,0.47072196,3796 -181392,N#CC(c1cccnc1)N1CCOCC1,0,0.15751968,19195 -181395,CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-],0,0.70730215,688 -181400,COC(=O)CC1COc2ccccc2N1C(=O)c1cc(OC)c(OC)c(OC)c1,0,0.2969336,9655 -181409,Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCSCC(NC(=O)OC(C)(C)C)C(=O)O)cccc32)cc1,0,0.2017804,15785 -181414,COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.5408462,2463 -181419,O=C(O)c1c(C(=O)O)c(-c2ccc(Br)cc2)n2c1CSC2,0,0.19924453,15950 -181426,Cc1cc(N2CCN(c3ncccn3)CC2)nc2c(C)cccc12,0,0.5989073,1676 -181433,Nc1c(-c2ccc(Cl)cc2)cnc2c(-c3ccc(F)cc3)cnn12,0,0.73964524,538 -181442,COC(=O)c1cnc(SCC(=O)c2ccccc2)n1C,0,0.15120894,19660 -181444,CN(C)/C=C/C(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.78355086,329 -181456,O=C(CSc1ccc(Br)cc1)N1CCOCC1,0,0.11524773,21934 -181461,Cc1csc(C(=O)O)c1NC(=O)c1c(Cl)cccc1Cl,0,0.23474981,13381 -181463,NC(=O)C(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.40403807,5521 -181470,C=CCn1cccc(C(=O)Nc2ccc(Cl)cc2)c1=O,0,0.29314494,9841 -181483,CS(=O)(=O)NNC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.32359385,8414 -181493,Cc1ccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1,0,0.48658383,3453 -181508,NC(=S)NN=C1c2ccccc2-c2ccccc21,0,0.5573583,2211 -181523,Cc1ccc(NCc2nc3ccccc3n2C)c(C)c1,0,0.57288843,2009 -181525,O=c1c2ccccc2oc2cc(OCc3ccc(F)cc3)cc(O)c12,0,0.60577327,1588 -181527,Nc1nc2c(nc(N3CCCCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,0,0.27889153,10632 -181534,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2,0,0.43683958,4656 -181542,COc1cccc2c1Oc1cc([N+](=O)[O-])cc(N(C)C(C)=O)c1C=C2,0,0.53638583,2542 -181576,CN(C)c1nc(N(C)C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,0,0.47498706,3693 -181577,O=S(=O)(Cc1ccccc1)Oc1ccccc1,0,0.3913152,5916 -181582,C=CCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.37009314,6630 -181585,CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,0,0.42593795,4942 -181591,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1,0,0.579971,1914 -181605,NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.81100947,240 -181614,COc1cc2c(cc1OC)-c1cc(Nc3ccc(F)cc3)nc(=O)n1CC2,0,0.4977627,3200 -181620,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1,1,0.8814172,100 -181638,COc1ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc2c1,0,0.42115283,5060 -181668,COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.68335027,845 -181688,CC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1,0,0.44395164,4458 -181717,COc1ccc(CNC(=O)Cn2ccc([N+](=O)[O-])n2)cc1OC,0,0.20975731,15180 -181719,COc1cccc2[nH]c(C(=O)NC(C)c3ccccc3)cc12,0,0.5088616,2997 -181721,COc1ccc(NCc2cc(=O)[nH]c3ccccc23)cc1,0,0.5178905,2827 -181735,Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.12665698,21299 -181759,COc1ccccc1CC(O)CC1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.17732541,17645 -181761,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC2,0,0.7648431,405 -181763,CCOC(=O)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.20294252,15695 -181764,O=C(O)CCCN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S,1,0.3438071,7584 -181780,Cc1cc(C)nc(NC(=O)c2ccccc2O)n1,0,0.59559983,1721 -181783,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,0,0.37067178,6606 -181785,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1Cl,0,0.49310294,3310 -181793,CCOCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.1300816,21092 -181818,COc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.36970812,6643 -181821,CC(NC(=O)c1cc2ccccc2oc1=O)c1ccc(O)cc1,0,0.56499857,2104 -181822,Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1,0,0.42675367,4923 -181838,COc1cccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1OC,0,0.58128244,1897 -181844,Cc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1,0,0.4474633,4349 -181847,Cc1cc(=O)[nH]c2nnc(-c3ccc(Br)cc3)n12,0,0.4623832,3998 -181853,CCCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1,0,0.53344005,2589 -181859,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1,0,0.14939803,19781 -181868,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2Br)cc1,0,0.24320374,12795 -181876,CCOC(CCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1)OCC,0,0.34020016,7740 -181905,CCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.16637738,18472 -181936,CC(=O)Oc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1,1,0.8398171,174 -181947,COCCn1cc(C(=O)NCCCOC(C)C)c2c3ccccc3n(C)c2c1=O,0,0.24988584,12348 -181958,CCN1CCCC1CNC(=O)c1cc2cc(F)ccc2[nH]1,0,0.2620451,11606 -181973,NC(=O)COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1,1,0.29842782,9580 -181978,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c32)c1C,0,0.2213063,14345 -181984,O=C(O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.27603123,10791 -181994,CC1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CC(C)O1,0,0.24854873,12446 -182001,CC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,0,0.25921583,11761 -182003,CCCCC(=O)Nc1c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc2n1C,0,0.33477333,7937 -182024,CCCCn1nc(NC(=O)COC)c2cc3ccc(C)cc3nc21,0,0.6307865,1315 -182044,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12,0,0.418301,5137 -182049,COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(OC)c(OC)c3)cc2oc1=O,0,0.28046462,10542 -182058,CCn1cc(C(=O)N(C)c2cc(C)ccc2OC)c2cc(OC)c(OC)cc2c1=O,0,0.3913585,5915 -182070,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(F)ccc2N1,0,0.2976998,9618 -182077,COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1,0,0.21196838,15011 -182088,Nc1nc(NCC(=O)O)nc(NC2CCCCC2)c1[N+](=O)[O-],0,0.2716132,11053 -182091,Cc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.1997567,15913 -182094,Nn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1Cl,0,0.121836826,21575 -182095,O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.26775268,11284 -182101,CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.25061163,12298 -182110,Nc1ccn(Cc2ccc(Cl)cc2)c(=O)n1,0,0.24855854,12444 -182113,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12,0,0.34367824,7590 -182116,Nc1nnnn1/N=C/c1ccc(Cl)cc1,0,0.26187655,11615 -182119,COc1cc2c(cc1OC)CN(C(=O)COc1ccccc1C#N)CC2,0,0.23004504,13674 -182136,CCc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,0,0.41313538,5279 -182142,CCc1nnc2c(NCCc3ccccc3)nc3ccccc3n12,0,0.54572034,2390 -182159,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(=O)O,0,0.25438064,12053 -182168,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.40233016,5575 -182185,Cc1ccccc1-c1nc(-c2ccc(Br)o2)no1,0,0.29996815,9498 -182211,CCCn1c2ccccc2c2cnn(CC(=O)OC)c(=O)c21,0,0.059042796,23669 -182227,COC(=O)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.58947766,1799 -182231,COc1cc(-c2nnn(Cc3ccccc3C)n2)cc(OC)c1OC,0,0.4563121,4130 -182241,OCCCNc1ncnc2scc(-c3ccc(Cl)cc3)c12,0,0.5616503,2154 -182253,CCCCN(CC)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.29096794,9953 -182269,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(CC)CC)cc3c2=O)CC1,0,0.15753992,19191 -182270,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccccc1C(=O)O,0,0.2272354,13899 -182273,CCc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.3944444,5835 -182275,CCCN1Cc2cccc(C(=O)NCCc3cccc(C)c3)c2C1=O,0,0.27850163,10658 -182299,NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)O)(C(=O)Nc2ccc3c(c2)OCCO3)C1,0,0.09876247,22730 -182304,CC1=C(CC(=O)NCC(=O)NCC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1,0,0.3496627,7342 -182314,CCc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1,0,0.5539644,2274 -182317,COc1ccc(C(=O)NC(C)CCc2ccccc2)c(O)c1,0,0.40719002,5434 -182319,Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3)ccc12,0,0.30525905,9218 -182331,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc(F)ccc21,0,0.18193518,17294 -182337,Cc1c(C(=O)N2CC(C)OC(C)C2)[nH]c2ccc(Br)cc12,0,0.24053185,12973 -182350,COc1cccc(-c2csc(NC(=O)Nc3ccccc3)n2)c1,0,0.4253531,4949 -182359,COc1ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(=O)oc2c1C,0,0.17651999,17705 -182367,O=C(O)COc1ccccc1/C=C1\C(=O)Nc2ccc(Br)cc21,0,0.5613808,2158 -182397,CCOc1ccc(CCNC(=O)C2CC=CCC2C(=O)OC(C)C)cc1OCC,0,0.089722,23060 -182400,O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccc(Br)cc21,0,0.6795699,880 -182412,Cc1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12,0,0.3720278,6558 -182417,COc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.30815572,9087 -182428,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc21,0,0.3994556,5672 -182440,CC1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0,0.62658775,1360 -182441,O=C(O)c1cc(-c2ccc3ccccc3n2)nc2ccccc12,0,0.65182054,1111 -182444,COc1ccc(Nc2cc(Nc3cc(OC)c(OC)c(OC)c3)ncn2)cc1,0,0.74253726,524 -182446,CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc21,0,0.33515042,7923 -182459,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1F,0,0.21056229,15120 -182464,Cc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,0,0.78285855,334 -182471,Oc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1,0,0.4613496,4018 -182483,CCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.26508516,11445 -182490,Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12,0,0.5424708,2439 -182528,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(Br)cc1,0,0.4298038,4846 -182538,CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,0,0.639989,1219 -182551,COc1cc(-c2noc(C)c2C(=O)NCCO)cc(OC)c1OC,0,0.48845398,3410 -182573,COc1cc(-c2noc(C)c2C#CC2(N)CCCCC2)cc(OC)c1OC,0,0.69836915,746 -182599,CCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1,0,0.2514053,12241 -182601,O=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1,0,0.6553214,1073 -182609,Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.47782838,3636 -182612,CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O,0,0.1571849,19224 -182614,CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1,0,0.21840264,14557 -182615,CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1,0,0.28462586,10323 -182638,O=C1/C(=C\c2cccc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1,0,0.6810074,866 -182646,O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1,0,0.2992962,9538 -182656,C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.12220661,21553 -182657,COc1cc(-c2noc(C)c2C#CCO)cc(OC)c1OC,0,0.60423493,1605 -182659,Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12,0,0.38876134,5984 -182665,COc1cc(-c2noc(C)c2C#CC2(O)CCCCC2)cc(OC)c1OC,0,0.6631153,1003 -182688,Cc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1C,0,0.7070388,691 -182705,COC(=O)c1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc([N+](=O)[O-])c1,0,0.5119115,2946 -182714,COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.19536996,16223 -182728,Cc1ccc(-n2nnnc2SCc2ccc(C(=O)O)cc2)cc1C,0,0.13735603,20609 -182745,CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(F)cc1,0,0.20161639,15801 -182760,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCCC(=O)O)C(c3cccs3)C2)c1,0,0.15315071,19528 -182765,Cc1cccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)c1,0,0.53711593,2525 -182783,COc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O,0,0.28198707,10451 -182784,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.11932002,21719 -182790,Cc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.6778963,894 -182854,Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1,0,0.9181082,53 -182855,COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1O,0,0.9042498,70 -182858,Clc1ccc2ccc3cccnc3c2n1,0,0.6998005,737 -182891,COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1Br,0,0.29818645,9591 -182897,COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)O)c2C#N)cc(OC)c1OC,0,0.6191772,1444 -182939,CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1,0,0.36825627,6688 -182953,CC(C)CCNC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,0,0.16345172,18724 -182983,CCCCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.25418746,12071 -182985,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCOC)cc21,0,0.17828076,17563 -183000,O=C(O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O,0,0.14141859,20341 -183004,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,0,0.36720753,6727 -183005,O=C(NCCCn1ccnc1)c1cccc(Cl)c1,0,0.28792602,10138 -183006,CCN=C1S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)N1CC,0,0.6011336,1644 -183036,CCc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1,0,0.22785363,13854 -183037,CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC,0,0.37310287,6516 -183041,CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1CCCC(C)C1C,0,0.14114308,20365 -183043,CCc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.3048897,9241 -183053,COc1ccccc1CNc1ncccc1[N+](=O)[O-],0,0.3476085,7429 -183083,CCN(CC)Cc1c(C(=O)N/N=C(\C)c2ccncc2)nnn1-c1nonc1N,0,0.21414717,14875 -183093,O=C1Nc2ccc(Br)cc2C1(O)c1ccc(F)cc1,0,0.5680123,2062 -183100,O=C(NCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.19040899,16612 -183104,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1,0,0.41335768,5271 -183114,C=Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.7002855,730 -183117,CCn1c(=O)c2cc(C(=O)NCCC(C)C)sc2c2ccccc21,0,0.3792697,6302 -183127,CCOC(=O)c1cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc(C(=O)OCC)c1,0,0.16422114,18642 -183132,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CC(C)(C)CC2=O,0,0.16228554,18809 -183136,COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(O)cc1,0,0.5385265,2502 -183144,CCOC(=O)c1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.16524191,18546 -183147,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.23108232,13606 -183149,O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1,0,0.32407525,8390 -183160,Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12,1,0.60760105,1566 -183181,COc1ccccc1C1(O)C(=O)Nc2ccc(C)cc21,0,0.59854984,1681 -183185,CCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC,0,0.2442706,12724 -183208,CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O,0,0.24733792,12535 -183214,Cc1n[nH]c(C)c1CCCCOc1ccccc1F,0,0.30628332,9169 -183246,COc1ccccc1C1=NN(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1,0,0.64211977,1194 -183248,COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2OC)S(=O)(=O)c2ccccc2)cc1,0,0.65361565,1090 -183278,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1,0,0.26632768,11356 -183281,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n1,0,0.42258942,5021 -183289,CCCCN(C)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.2401246,12999 -183297,CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.16392277,18667 -183303,COc1ccc(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.17579435,17760 -183340,O/N=C/Cc1[nH]c2ccccc2c1-c1ccccc1,0,0.49964038,3166 -183349,COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2)cc1,0,0.6633411,999 -183358,C=CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.28172982,10468 -183365,O=C(c1ccc(Br)cc1)c1cc2ccc(O)cc2oc1=O,0,0.670743,951 -183369,O=C(NCc1ccc(F)cc1)c1cccnc1C(=O)O,0,0.101574734,22616 -183372,COc1ccc(CCNC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1OC,0,0.27305174,10962 -183389,Cc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1C,0,0.5433357,2425 -183404,COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1O,0,0.9154259,55 -183446,CN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O,0,0.15007544,19736 -183452,CC1CCCCC1NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.064312965,23611 -183455,O=Cc1ccc2c(c1)CCN2Cc1ccccc1,0,0.3908627,5925 -183469,Cc1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1C,0,0.5885255,1811 -183471,Fc1cc(F)nc(NCc2ccccc2)n1,0,0.37542772,6432 -183472,CCN(CC)CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.68956214,804 -183473,O=[N+]([O-])c1c(Nc2ccc(Br)cc2)ccc2nonc12,0,0.6238659,1397 -183475,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.109128885,22262 -183481,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.68352014,843 -183491,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.34208527,7658 -183513,COc1ccc(-n2c(CN3CCN(c4ccccc4OC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.5226246,2748 -183524,COc1ccc(OC)c(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,0,0.19006199,16641 -183550,CC(C)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.15622647,19298 -183555,COc1cc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.47668505,3662 -183566,CCCCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.15404662,19457 -183577,Cc1nc(C)c(C(=O)Nc2cccc(F)c2)s1,0,0.3305567,8114 -183588,CSc1nc(C(C)C)ccc1CNC(=O)CC(C)c1ccccc1,0,0.19111355,16552 -183593,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1637843,18686 -183600,CCCNc1nc2ccccc2n2c(C)nnc12,0,0.38056245,6261 -183627,COc1ccc(C=O)cc1OC(=O)N1CCOCC1,0,0.25802353,11840 -183642,COCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21,0,0.20259848,15720 -183643,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,0,0.102874,22563 -183647,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Br)cc2)cc1,0,0.43205246,4795 -183693,COc1cc(C(=O)NCC2(c3ccccc3)CCCC2)ccc1OC(C)C,0,0.22739364,13886 -183715,COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1,0,0.39750132,5746 -183716,COc1ccc(C(CC(=O)Nc2ccccn2)N2Cc3ccccc3C2=O)cc1,0,0.27158368,11054 -183719,COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1OC,0,0.42131296,5057 -183722,CC(C)(CCO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.3386974,7785 -183732,CCOCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.12437628,21435 -183745,C=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O,0,0.39435902,5839 -183757,Fc1ccc(Cn2nnc3ccccc32)cc1,0,0.1453367,20065 -183799,O=Cc1cc(Br)c(OC(=O)N2CCOCC2)c(Br)c1,0,0.30429503,9261 -183815,CCOc1ccccc1CNC(=O)CCc1cn(C)c2ccccc12,0,0.17348894,17957 -183818,O/N=C/c1ccc2cccc(OCc3ccccc3)c2n1,0,0.62592125,1368 -183826,COc1cccc(C2NC(=O)CCC2[N+](=O)[O-])c1,0,0.25365007,12105 -183829,CC(=O)N1CCC(N(CCCOC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.16827998,18317 -183832,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)c(OC)c1,0,0.16498263,18568 -183835,Cc1ccc(CCNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1,0,0.096231006,22825 -183837,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.26083815,11671 -183839,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.38079658,6251 -183844,O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1Br,0,0.27879536,10635 -183846,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.41070947,5348 -183888,COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1C(C(=O)OC)CC2,0,0.40977272,5367 -183900,COc1cc(NC(=O)c2cc(C)no2)cc(OC)c1OC,0,0.41430855,5244 -183904,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.47064665,3800 -183927,Cc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)c(C)c1,0,0.10516045,22452 -183942,Cc1c(NC(=O)c2cccnc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.32284683,8444 -183964,Cc1ccc2nc(NCCc3ccccc3)c3nncn3c2c1,0,0.37883055,6324 -183969,CCCc1ccc(OCc2ccc(C(=O)NN)o2)c(OC)c1,0,0.35533026,7143 -183978,Cc1ccc(C(=O)n2cnc3ccccc32)cc1C,0,0.4382285,4614 -183985,COc1ccc(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.49634174,3244 -183993,Cc1ccc(CCN2CC(C(=O)NCCN(C)C)CC2=O)cc1,0,0.18258935,17234 -184001,COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1,0,0.15471907,19414 -184023,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4F)c(SCC(=O)O)nc32)cc1C,0,0.14508805,20080 -184047,O=C(CN1CCN(C(=O)c2c(F)cccc2F)CC1)Nc1ccccc1C(F)(F)F,0,0.17445152,17871 -184058,CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.15582053,19322 -184064,CCCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.17738478,17640 -184068,Cc1ccc(C)c(Nc2nc3ccc(C)cc3n3cnnc23)c1,0,0.53001934,2636 -184072,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.40842155,5403 -184079,CCOC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1,0,0.13327217,20870 -184094,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.21329948,14922 -184097,COC(=O)Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.26777217,11282 -184098,CCOc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O,0,0.23779655,13143 -184113,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.20989634,15165 -184125,Cc1ccc(CN2CCCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1,0,0.3634698,6851 -184127,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(OC)cc2)cc1S(=O)(=O)NC,0,0.16221641,18816 -184142,Cc1noc(C(=O)Nc2cccnc2Cl)c1Cl,0,0.33206552,8057 -184158,CCCc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F,0,0.19499336,16257 -184177,COC(CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1)OC,0,0.10239331,22588 -184182,CCN(CCC#N)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.27362597,10931 -184212,CCc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1,0,0.5264194,2696 -184218,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)SC1=S,0,0.7621195,416 -184219,CCCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1,0,0.26783875,11277 -184221,COc1cccc2cc(CC(=O)c3cc(C)ccc3C)c(=O)oc12,0,0.5700212,2037 -184226,CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.124431655,21434 -184239,Cc1ccc(C)c(Cn2ncc3ccccc32)c1,0,0.22523758,14046 -184247,Cc1ccnc2c1ccc1ccccc12,0,0.6599451,1034 -184264,O=C(NCc1ccc(Cl)cc1)c1nccnc1CO,0,0.1696576,18217 -184271,CCc1ccccc1NC(=O)c1cc(C)no1,0,0.2597207,11732 -184272,CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.36291245,6867 -184284,Cc1noc(C(=O)Nc2ccc(F)cc2F)c1Cl,0,0.27371854,10925 -184289,COC(=O)c1ccccc1NC(=O)c1cc(C)no1,0,0.22572961,14003 -184298,Cn1cc(CCCC(=O)NCc2ccccc2)c2ccccc21,0,0.21958302,14477 -184300,COc1cccc2cc(CC(=O)c3ccccc3)c(=O)oc12,0,0.46471655,3936 -184318,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,0,0.29776874,9613 -184319,CSc1cccc(NC(=O)CC(C)n2ccnc2)c1,0,0.21436761,14859 -184328,COC(=O)c1ccc(COc2cc(C)ccc2C)o1,0,0.3254683,8334 -184329,Cc1ccccc1NC(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1,0,0.21052577,15124 -184340,Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)nc2Cl)cc1,0,0.39613244,5779 -184343,COc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC,0,0.43491617,4716 -184353,CC(Sc1nc2c(N)ncnc2n1CCOc1ccccc1)C(=O)O,0,0.3460259,7492 -184370,CCC(C)(C)NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.142438,20270 -184375,Cc1ccc(CSCc2ccc(C(=O)NCCC(C)C)o2)cc1,0,0.2726357,10989 -184387,COC(CNC(=O)c1ccc2c(c1)nc(C)n2-c1cc(C)cc(C)c1)OC,0,0.32799837,8227 -184392,CCOc1ccc(N(CC(=O)N/N=C(\C)c2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)cc1,0,0.37494782,6446 -184413,COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1,0,0.65338534,1094 -184418,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.41091192,5344 -184437,CCOc1ccc2c(c1)c1nc3ccccc3nc1n2C,0,0.84216404,171 -184438,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)c(OC)c1OC,0,0.49725074,3212 -184444,CCOCCCNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.22054885,14409 -184459,CCN(CC)C(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.22133861,14338 -184481,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1,0,0.74965274,490 -184496,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.21416296,14871 -184501,Cc1ccc(C23CC4CC(CC(C(=O)N(C)C)(C4)C2)C3)cc1,0,0.24868363,12440 -184507,COP(=O)(CN(Cc1ccccc1Cl)C(=S)Nc1ccccc1Cl)OC,0,0.4611423,4025 -184510,O=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2)Oc2ccccc21,0,0.56093913,2165 -184526,Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc12,0,0.7846382,326 -184538,NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cs1,0,0.30377784,9287 -184539,CCn1cc(CCC(=O)NCCc2ccccc2)c2ccccc21,0,0.20037864,15883 -184547,CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1,0,0.4224007,5027 -184550,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(=O)OCC)CC1)n2CC,1,0.36352372,6848 -184551,CCCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.13176535,20972 -184565,CCOC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.24546456,12639 -184566,COc1ccc(-c2cn(-c3ccc(C)c(C)c3)c(=S)[nH]2)cc1OC,0,0.52518064,2712 -184569,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.33992043,7751 -184580,COc1cc(NC(=O)n2ncc3cc(Cl)ccc32)cc(OC)c1,0,0.5645596,2111 -184581,COc1cc(C(CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc(OC)c1OC,0,0.5544797,2264 -184616,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Br)cc1,0,0.40147057,5604 -184628,COc1cc(CCC(=O)Nc2cnc3ccccc3c2)cc(OC)c1OC,0,0.35251424,7238 -184635,Cc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1,0,0.22263367,14243 -184665,CCOCCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1,0,0.17135455,18103 -184676,Cc1cccc(N=Nc2c(O)[nH]c3ccc(Br)cc23)c1,0,0.59023464,1786 -184686,O=C1CSC(c2ccc(F)cc2)N1c1c(F)cccc1F,0,0.30713868,9129 -184688,CC(NC(=O)CCSCc1ccccc1F)c1ccccc1,0,0.110612385,22180 -184692,COc1cc(Br)ccc1C1CC(=O)C(C)C(c2ccc(Br)cc2OC)N1,0,0.6147899,1486 -184693,COc1ccc(CCNC(=O)CCc2cn(C)c3ccccc23)c(OC)c1,0,0.20227195,15750 -184704,Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1,0,0.41384286,5255 -184709,C/C(=C\c1cccc(Br)c1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.6577519,1055 -184715,CCCNC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC,0,0.3332916,8003 -184722,CCCN(CCC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.48762387,3428 -184732,CC(C)CC(=O)Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2ccccc12,0,0.21193488,15017 -184743,COc1ccc(OC)c(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1,0,0.3370573,7846 -184750,Cc1cc(=O)oc2c1ccc1ccccc12,0,0.58258146,1881 -184766,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.4126551,5293 -184774,O=C(NCC1CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.21216844,14998 -184781,CCn1c(C(=O)O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21,0,0.19075228,16586 -184784,O=S1(=O)c2ccccc2Nc2ccccc21,0,0.40650788,5454 -184785,CC1CCCN(C2(O)C(=O)Nc3ccc(Br)cc32)C1,0,0.095017314,22882 -184790,CC(C)CC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.2263277,13964 -184821,CCc1nc2ccc(C(=O)N3CCN(CC)CC3)cc2nc1CC,0,0.33427894,7962 -184823,COc1ccc(C2SCC(=O)N2c2ccc(OC)cc2)cc1,0,0.27246693,11000 -184833,O=C(O)c1ccc(N/N=C/c2cc(Br)cs2)cc1,0,0.42916384,4860 -184840,COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C)c2)c(OC)c1,0,0.3216652,8498 -184842,CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2OC)c2ccccc21,0,0.21867232,14543 -184866,CCC(C)NC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.27937198,10608 -184867,Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1F,0,0.29044193,9987 -184921,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc([N+](=O)[O-])ccc21,0,0.48645425,3456 -184929,Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2O)n1,0,0.78176534,337 -184933,COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.5271399,2685 -184937,C/C(=C\c1ccccc1F)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.60908794,1552 -184940,CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.17578205,17761 -184941,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1,0,0.5107146,2972 -184946,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccccc1Cl,0,0.48524967,3478 -184955,CCN=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1CC,1,0.71447664,648 -184969,CSc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1,0,0.50081134,3143 -184972,COc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.27125067,11080 -184983,Cc1cccc(C)c1N=C1C(=O)Nc2ccccc21,0,0.695125,769 -184990,Cc1cccc(N2C(=O)c3ccccc3C2=O)n1,0,0.3814877,6222 -184998,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.18175155,17314 -185008,COc1cccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.17706487,17671 -185028,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21,0,0.17972192,17466 -185078,O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(O)cc1,0,0.312326,8888 -185082,Cc1ccc(CN2C(=O)CSC2c2ccccc2F)cc1,0,0.21959427,14476 -185085,COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.38874573,5985 -185088,Cc1ccc(Sc2cc(C(=O)NCCN(C)C)c3ccccc3n2)cc1,0,0.55383605,2278 -185094,COc1cccc2cc(CC(=O)c3ccc(C)c(C)c3)c(=O)oc12,0,0.5503399,2326 -185099,Cc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(C)c1,0,0.46925727,3839 -185105,Cc1ccccc1-n1nc2c(c1NC(=O)CCCl)CSC2,0,0.49658325,3235 -185142,CCOc1ccc(Br)cc1C(=O)N/N=C/c1cccnc1,0,0.5193127,2803 -185159,COc1ccc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc1OC,0,0.35107026,7289 -185165,CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.10670782,22372 -185180,CC(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.68642795,822 -185188,CSc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12,0,0.62942237,1330 -185207,Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1415507,20333 -185211,O=C(CNC(=O)c1ccccc1F)c1ccc(Br)cc1,0,0.18439303,17098 -185212,N#Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.1431197,20225 -185218,COCc1cc(=O)[nH]c(Cc2c(Cl)cccc2Cl)n1,0,0.38341555,6153 -185222,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(C)noc3C)cc2)c1C,0,0.3283785,8208 -185224,N#Cc1ccc2nc3c(nc2c1)CCCC3,0,0.44977704,4301 -185247,CC(=O)N(C)c1cccc(-c2ccc3nnc(C)n3n2)c1,0,0.39448306,5834 -185258,COc1ccccc1C(C)Nc1nc(-c2cccnc2)nc2ccccc12,0,0.7200365,626 -185281,O=C(c1ccccc1)C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.21098737,15085 -185285,COc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.24312441,12800 -185292,COc1ccc(CNC(=O)CC2(CC(=O)O)CCCCC2)cc1,0,0.16341928,18725 -185300,CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F,0,0.398141,5716 -185309,CCn1cc(C(=O)NCCc2ccc(OC)cc2)c(=O)c2ccc(C)nc21,0,0.4169091,5172 -185337,O=C(Nc1ccccc1N1CCCCC1)c1ccc(OC(F)F)cc1,0,0.28424835,10340 -185355,O=C(Nc1ccsc1C(=O)O)c1ccc(Cl)cc1,0,0.15107672,19671 -185395,O=[N+]([O-])c1cccnc1SCc1ccccc1,0,0.36124593,6932 -185420,COc1ccccc1C1CCN(C(=O)c2ccccc2)CC1,0,0.26977566,11162 -185428,Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccncc1,0,0.32268152,8451 -185454,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F,0,0.13051578,21061 -185462,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.18720415,16895 -185463,COc1ccccc1CN(C)C(=O)c1cc2ccccc2o1,0,0.2382383,13112 -185474,CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.18745999,16870 -185476,CCOc1ccccc1C(=O)NCC(=O)NCC1CCCCC1,0,0.15543473,19353 -185500,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3OC(F)F)ccc12,0,0.48419043,3498 -185501,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.38349465,6148 -185503,COc1ccc(C(=O)N2CCCc3ccccc32)cc1OC,0,0.3910269,5922 -185509,Cc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1,0,0.3671775,6733 -185519,O=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1,0,0.1198877,21690 -185523,Fc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.23899369,13067 -185528,COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CC(CC(=O)O)c2ccccc2)cc1,0,0.19216596,16476 -185535,COc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(OC)c1OC,0,0.42224964,5033 -185539,O=C(Nc1ccc(F)cc1)c1ccc2ncsc2c1,0,0.42177495,5040 -185555,Cc1noc(C)c1C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.38690585,6046 -185562,CC(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.3094908,9018 -185580,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,0.42945263,4853 -185587,CCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.2406803,12957 -185603,Cc1cc(C)c(C(=O)CC(=O)c2ccccc2Cl)c(O)c1,0,0.4884595,3409 -185629,Cc1ccc(C(=O)COC(=O)C2CCC2)cc1,0,0.22740112,13885 -185636,O=C(CCl)N(C1CCCC1)C1CCS(=O)(=O)C1,1,0.6155226,1477 -185637,CC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1,0,0.24638928,12594 -185651,Cc1ccc(OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])n1,0,0.32398137,8397 -185660,CC(C)(C)NC(=O)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.22892813,13771 -185661,CC1CCCN(C(=O)COC(=O)Cc2c(F)cccc2Cl)C1,0,0.069544844,23546 -185669,CCOc1ccc(CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.30328304,9321 -185671,NC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12,0,0.46804908,3858 -185721,CCOc1ccc(C(=O)NCC(=O)NCC2CCCCC2)cc1OCC,0,0.119257435,21730 -185739,CCc1ccc2[nH]c(C(=O)N(C)c3ccc(F)cc3F)cc2c1,0,0.41209307,5306 -185751,N#Cc1ccc(C(=O)NC2=NCCS2)cc1,0,0.3212079,8520 -185763,Cc1ccccc1-n1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2[nH]cnc21,0,0.2876915,10152 -185770,CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O,0,0.33610138,7881 -185778,Cc1cc(C)n2nc(-c3ccc(Cl)cc3)cc2n1,0,0.6200462,1434 -185784,CC(C)n1cc(C(N)=S)c(=O)n(Cc2ccccc2)c1=O,0,0.2921119,9897 -185793,CC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.261834,11618 -185814,CCOC(=O)c1cnn(C)c1NC(=O)c1ccc(Cl)cc1Cl,0,0.34060296,7721 -185855,O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1,0,0.12498546,21393 -185869,O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.39765662,5735 -185882,CC(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.20214291,15758 -185884,COc1ccc(-c2sc(Nc3ccc(F)c(F)c3F)nc2CCC(=O)NN)cc1,0,0.39906228,5683 -185885,CC(C)c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.121572636,21588 -185889,O=C(OCC(=O)N1CCOCC1)c1ccc(O)cc1,0,0.093147084,22936 -185908,COc1ccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2)cc1,0,0.15822965,19127 -185909,Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1,0,0.12276557,21519 -185927,Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.12899944,21160 -185928,COc1ccc(C(C)=O)cc1COC(=O)c1cc2ccccc2cc1O,0,0.3748177,6454 -185931,C/C(=N\NC(=O)C1CC1)c1ccc(OC(F)F)cc1OC(F)F,0,0.22758073,13871 -185951,COc1ccc(C2NC(c3ccc(OC)cc3)C(C)C(=O)C2C)cc1,0,0.40093532,5624 -185958,O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccccc1,0,0.25878903,11793 -185966,O=c1c2c([nH]n1-c1ccccc1)CCSC2,0,0.35213003,7251 -185971,O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1,0,0.31902477,8611 -185982,COc1ccc(CCNC(=O)CCc2ccsc2)cc1OC,0,0.12809832,21210 -185995,Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1,0,0.55616814,2233 -186000,C/C(=N/N=C(\C)c1ccccc1O)c1ccccc1O,0,0.6030638,1618 -186006,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.28637275,10221 -186024,COc1ccc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC,0,0.3440388,7573 -186050,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(OC(F)(F)F)cc1,0,0.32684046,8272 -186059,O=C(Nc1ccc2ccccc2n1)c1ccccc1Cl,0,0.4394495,4580 -186064,COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc(C)cc1)CC2,0,0.508583,3000 -186081,N#CCc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.5290745,2660 -186086,O=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.05507261,23693 -186107,CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.3504805,7306 -186108,Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.41921023,5120 -186138,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(F)cc1,0,0.28748256,10160 -186177,O=C(OCc1ccc(Br)cc1)c1cccnc1Cl,0,0.3114528,8928 -186185,CCOc1ccccc1NC(=O)NC1Cc2ccccc2C1,0,0.28796467,10136 -186214,CC(=Nc1ccccc1C(F)(F)F)c1ccncc1,0,0.38693747,6044 -186221,O=[N+]([O-])c1ccccc1/C=N/OCc1ccccc1,0,0.47214705,3763 -186236,Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.40162724,5598 -186259,CCCc1cnc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc1,0,0.21673599,14674 -186274,Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1,0,0.2780381,10679 -186278,Cc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl,0,0.13782075,20580 -186297,COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.15524498,19372 -186305,COCC(C)NC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.16016757,18983 -186328,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.1492052,19793 -186336,C=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O,0,0.25224143,12192 -186342,CCCC(=NC(C)CC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.3726855,6532 -186364,OCCC1CCCCN1CC(O)COCc1ccc(Cl)cc1,0,0.115484454,21919 -186367,O=C(Cc1ccc(Cl)cc1Cl)NC1CCCCCC1,0,0.25815028,11832 -186372,CC(=O)c1ccc(OCCCC(=O)NC2CCC(C)CC2)cc1,0,0.15128855,19657 -186374,COc1ccccc1CN(C)C(=O)c1cc(C)nc2ccccc12,0,0.38557547,6095 -186429,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.16103074,18914 -186430,Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(C)c1,0,0.17192598,18060 -186454,CC(C)(C)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13109319,21023 -186456,Cc1c(C(=O)NC(C)C2CC3CCC2C3)cccc1[N+](=O)[O-],0,0.17425874,17887 -186462,Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1,0,0.27371576,10927 -186474,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1,0,0.3413426,7690 -186478,N#Cc1ccc(OCC(O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.19895351,15965 -186481,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.3017958,9398 -186485,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.18833336,16781 -186494,O=C(O)c1ccccc1CSc1nc2ccccc2[nH]1,0,0.11279343,22060 -186507,CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC(CC(=O)O)c1ccc(F)cc1,0,0.11986586,21695 -186515,CC(C)c1ccc(C(=O)OC2CCOC2=O)cc1,0,0.2653858,11427 -186529,C=CCN(C(=O)Cc1ccc(OC)cc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.44371068,4464 -186538,N#Cc1cc([N+](=O)[O-])ccc1NCC1CCCO1,0,0.32494318,8361 -186552,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)NC2=O)cc1,0,0.417722,5151 -186559,O=C(O)CCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.24382713,12759 -186563,CC(C)(C)C1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.16095752,18923 -186567,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)c(C)c1,0,0.17222165,18033 -186568,CC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.12539904,21371 -186579,O=C(OCC(=O)N1CCOCC1)c1cccc(F)c1,0,0.07421523,23461 -186582,COc1ccc(C(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1OC,0,0.35603803,7121 -186589,CCOc1ccc(OCCOc2ccc(/C=C/C(=O)O)cc2OCC)cc1,0,0.43157846,4810 -186619,COc1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1OC,0,0.6170305,1461 -186628,CC(C(=O)N1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.382242,6192 -186638,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)c1,0,0.3382541,7801 -186642,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.16358347,18711 -186666,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1,0,0.7421558,530 -186678,O=C(O)c1cc2c(cc1NC(=O)c1ccccc1C(F)(F)F)OCCCO2,0,0.14950742,19775 -186711,COc1cccc(Cn2c(=O)oc3ccccc32)c1,0,0.3131399,8857 -186722,CCOC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.3608823,6946 -186735,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCC(F)(F)F,0,0.12337317,21495 -186743,Cc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1,0,0.3258918,8314 -186744,CCC(C)c1ccccc1NC(=O)c1cc(C)no1,0,0.26526755,11436 -186748,COc1ccccc1CN(C)C(=O)c1ccc(COc2ccccc2)cc1,0,0.29248402,9871 -186749,O=C(CNC(=O)c1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.22893095,13769 -186760,CCOc1cc(Br)c(CC(=O)NC2CCCCCC2)cc1OCC,0,0.2919226,9906 -186769,COc1ccc(N2CCN(C(=O)NCc3cccc(OC)c3)CC2)cc1,0,0.24836266,12461 -186771,CCOc1ccc(C(=O)NC(C(=O)NCc2cccnc2)C(C)C)cc1,0,0.17503493,17825 -186787,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(F)ccc2C)C(C)C)c1,0,0.42676833,4922 -186811,O=C(Cn1cnnn1)NCCc1ccc(Cl)cc1Cl,0,0.1763,17725 -186815,COc1ccc(S(=O)(=O)NC2CCSc3ccccc32)cc1OC,0,0.30516776,9221 -186823,CCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21,0,0.14400601,20147 -186843,C=CCOc1ccc(/C=C2\SC(N)=NC2=O)cc1OC,0,0.4785916,3617 -186845,COc1ccccc1C(CNc1ncccc1[N+](=O)[O-])N(C)C,0,0.38466245,6119 -186864,COc1ccc(Cl)cc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1,0,0.26911387,11194 -186874,COc1cc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC,0,0.4771449,3653 -186877,COc1ccc(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1OC,0,0.3159149,8738 -186878,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCC(F)(F)F,0,0.12218232,21555 -186884,O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccccc2C(F)(F)F)c1Cl,0,0.7115132,671 -186887,CCn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2Cc1ccccc1,0,0.43029743,4834 -186888,N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCCO2,0,0.23260161,13521 -186893,COc1cccc(CN(C)CC(=O)NCc2ccc(F)cc2)c1OC,0,0.24621552,12604 -186899,O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.82821393,196 -186933,CC(c1nc2ccccc2s1)N(C)C(=O)c1ccc(F)cc1F,0,0.28103364,10510 -186941,CCc1ccc(CN(C)C(=O)c2ccc3c(c2)OCCO3)cc1,0,0.32227924,8472 -186955,CC/C(=N\Nc1nncc2ccccc12)c1ccc(F)cc1,0,0.4658882,3909 -186958,CNS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.0803884,23316 -186960,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,0,0.04633967,23738 -186962,COc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.41475388,5230 -186964,Cc1cc(Cl)nc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.38447624,6126 -186968,CC(C)(C)c1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1,0,0.30339915,9312 -186974,CC1Cc2ccccc2N1Cc1cccc(S(=O)(=O)N(C)C)c1,0,0.27196765,11027 -186980,O=C(CCNC(=O)c1ccco1)Nc1ccc(OC(F)(F)F)cc1,0,0.106133364,22404 -187007,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CC3,0,0.30085877,9446 -187012,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1,0,0.17632093,17722 -187016,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(OC(F)F)cc1,0,0.26855358,11235 -187023,CC(NC(=O)Cn1cnnn1)c1cccc(C(F)(F)F)c1,0,0.2190616,14515 -187036,COc1ccccc1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.17793697,17588 -187041,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.16490948,18575 -187055,COc1ccccc1CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.25355282,12111 -187060,COc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1,0,0.08337339,23247 -187063,O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccc([N+](=O)[O-])cc3)nc2c1,0,0.23573115,13303 -187064,COC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.33013967,8136 -187067,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.25208676,12206 -187070,COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)N1CCCCC1,0,0.21345513,14914 -187074,CC(=O)Nc1ccc(SCc2csc(C)n2)cc1,0,0.20818962,15311 -187081,CS(=O)(=O)c1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.1245258,21424 -187099,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1,0,0.24882525,12429 -187127,CC(C)(C)OC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.09724379,22795 -187132,CC(C)n1nccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.3715557,6582 -187135,Fc1cccc(/C=N/Nc2nncc3ccccc23)c1,0,0.63869846,1233 -187137,CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.24027017,12988 -187143,COc1ccccc1/C=N/OCc1ccc(C#N)cc1,0,0.47051904,3802 -187145,CC(=N)C1=C(O)CC(c2ccccc2)CC1=O,0,0.31046566,8977 -187151,CC(C)n1nccc1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.37375087,6495 -187186,Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)cc1,0,0.21099357,15082 -187187,O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1F,0,0.11620288,21888 -187196,NS(=O)(=O)c1ccc(CNC(=O)CCCSc2ccccc2)cc1,0,0.21659741,14686 -187198,CC(C)(C)c1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.23284608,13510 -187204,O=C(Nc1ccccc1Cl)c1sccc1-c1ccccc1,0,0.4668564,3879 -187227,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.22569092,14007 -187244,Cc1ccccc1Nc1nnc(SCC(=O)c2ccc(O)cc2O)s1,0,0.39490414,5820 -187263,CC(=O)Nc1ccc(C(=O)NCC2CCCCC2)cc1,0,0.19920728,15953 -187272,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.17394604,17911 -187278,CC(=O)Nc1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.6227733,1407 -187304,O=C(O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.16400744,18657 -187310,COCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.09762702,22782 -187312,COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCC(C)C)c3)cc(=O)oc2c1,0,0.14721808,19934 -187314,C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccnc1,0,0.393789,5859 -187323,Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)s1,0,0.32069156,8541 -187353,CN=C1S/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)N1C,0,0.6815261,860 -187359,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0,0.21513532,14796 -187368,Cc1ccc(NC(=O)CN(C)Cc2c(O)ccc3ccccc23)cc1,0,0.6095688,1550 -187378,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)CCC2,0,0.3571137,7088 -187404,CCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1,0,0.35591608,7122 -187414,OC1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,0,0.22130777,14344 -187434,CC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.23061135,13643 -187437,O=C(CCl)N(CCc1ccccc1)CCc1ccccc1,1,0.8476162,160 -187463,COc1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.12621328,21326 -187469,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.21483706,14826 -187479,COc1ccc(CN(C)CC(=O)N2CCc3ccccc3C2)cc1,0,0.19408393,16310 -187481,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.26273113,11572 -187492,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1,0,0.2749686,10852 -187538,CC(C)OC(=O)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1,0,0.395623,5803 -187548,COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.22915001,13746 -187558,CN(C)c1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.41577902,5197 -187563,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14838825,19843 -187570,Cc1c(C(=O)OCC(=O)N2CCCC2)cccc1[N+](=O)[O-],0,0.19772181,16051 -187574,Cc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.4901924,3365 -187605,COc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c1,1,0.56496227,2105 -187608,COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.1628377,18767 -187621,COCCn1c(SCC(=O)NC(C)c2ccccc2)nc2ccccc21,0,0.24998331,12341 -187628,CCCCn1c(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.20297956,15693 -187700,O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2N1,0,0.46789548,3863 -187721,COc1ccc(-c2csc(NC(=O)Cc3ccccc3F)n2)cc1OC,0,0.44634062,4387 -187733,NC(=O)NC(CC(=O)NCCc1ccccn1)c1ccccc1Cl,0,0.18909894,16719 -187738,C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0,0.35396338,7184 -187742,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.2307134,13634 -187766,COc1ccc([N+](=O)[O-])cc1NCC(=O)c1ccc(C)cc1,0,0.29912135,9546 -187785,CC(CC(=O)NNC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.22331993,14189 -187791,CN1C(=O)N(C)C(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O,0,0.20370285,15622 -187799,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(O)cc1,0,0.18969901,16667 -187810,Cc1cc(OCCn2nc(C(=O)O)c3ccccc3c2=O)ccc1C(C)C,0,0.24179399,12881 -187836,Clc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.5585188,2188 -187837,O=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1O,0,0.28842327,10107 -187842,O=C(O)c1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1,0,0.11802236,21788 -187844,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCc1ccccc1,0,0.34328806,7605 -187850,COc1cc(Br)c(CC(=O)NC2CC2)cc1OC,0,0.25397313,12090 -187855,Cn1cccc1C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.39665738,5768 -187868,CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.086474836,23154 -187874,O=C(O)CC1Sc2nnc(COc3ccc(Cl)cc3)n2N=C1c1ccccc1,0,0.32131928,8514 -187900,O=S(=O)(Cc1ccccc1)N(O)c1ccccc1,0,0.3160961,8737 -187903,O=C(N/N=C/c1ccc(Br)cc1)c1cc[n+]([O-])cc1,0,0.56955045,2045 -187910,O=C(OCC(=O)N1CCOCC1)c1ccccc1O,0,0.16003236,18992 -187916,CCOc1ncccc1C(=O)N(CC)CC(=O)NCc1ccc(F)cc1,0,0.27036747,11130 -187918,O=C(Cc1c(F)cccc1Cl)NCCc1c[nH]c2ccccc12,0,0.32428187,8378 -187924,CC1CC1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.2856027,10272 -187927,CC(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1,0,0.14060394,20393 -187964,Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)o1,0,0.13201775,20956 -187982,COC(=O)c1ccc(COc2ccc(CNCc3ccc(Cl)cc3)cc2)cc1,0,0.43932542,4584 -187990,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1,0,0.32664892,8279 -188003,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc2ccccc2o1,0,0.35216948,7249 -188007,FC(F)(F)c1ccccc1NC1=NCCCS1,0,0.28627193,10230 -188014,COc1ccc(CCN(C)C(=O)c2cnc(C)cn2)cc1OC,0,0.24010631,13003 -188027,NS(=O)(=O)OCC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.1784382,17549 -188039,O=C(NCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F,0,0.23670967,13232 -188064,O=S(=O)(NCc1ccccn1)C(F)(F)F,0,0.22705048,13912 -188096,COc1ccccc1CNS(=O)(=O)c1ccc(Cl)s1,0,0.30242512,9365 -188113,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)nc2)c1,0,0.33509365,7926 -188115,CN(C)c1ccc(C2C3C=CC(C3)C2(C#N)C(=O)O)c(Br)c1,0,0.25195655,12213 -188122,COc1cc(/C=C/C(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.31671605,8714 -188126,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccn(C)n2)cc1,0,0.35625657,7112 -188166,O=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl,0,0.26571906,11400 -188181,CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.106780425,22370 -188185,NS(=O)(=O)CCCc1ccccc1,0,0.34169275,7675 -188195,CC(=O)OCC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.27930737,10610 -188198,CC[C@@](C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.2672174,11313 -188202,C[C@H](C(O)c1ccccc1)N(C)C(=O)CN,0,0.2460695,12610 -188219,O=S(=O)(NC1CCCCCCC1)OCC(Cl)(Cl)Cl,0,0.29910043,9548 -188230,O=C(NC(Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.16001296,18996 -188245,O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.3837986,6139 -188246,Cc1cc(C)cc(N(CCC#N)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.20060405,15870 -188257,CCCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.10090613,22658 -188268,COc1ccccc1CNc1nc(C)c(C(=O)N(C)C)s1,0,0.30425134,9262 -188277,O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1,0,0.085201696,23198 -188295,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-],0,0.5133645,2915 -188307,COc1ccc(N2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)cc1,0,0.3388738,7779 -188308,O=C(Cc1ccccc1)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.2994088,9532 -188312,COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1OC,0,0.15682912,19252 -188318,Nc1cc(=O)[nH]c(SCCSc2cc(Cl)ccc2Cl)n1,0,0.28764248,10153 -188324,CCSc1nnc(NC(=O)CCNS(=O)(=O)c2ccccc2F)s1,0,0.16807741,18335 -188331,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1OC,0,0.2240572,14135 -188336,COc1ccc(C(CNC(=O)CCc2ccsc2)N(C)C)cc1,0,0.33883682,7780 -188349,CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,0,0.2104729,15127 -188394,Nc1cccc2c1C(=O)N(CCOc1ccc(F)cc1)C2=O,1,0.5298378,2641 -188460,Cc1ccc(-n2c(C)c(C)c3c(N)ncnc32)cc1,0,0.5369613,2527 -188462,COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC,0,0.1737749,17928 -188473,COc1ccccc1CNC(=O)Cn1cc(Br)ccc1=O,0,0.18326885,17183 -188474,CN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.29209125,9898 -188477,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc3c2=O)cc1,0,0.13976634,20457 -188478,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1,0,0.18591374,16986 -188498,Oc1cc2c(cc1CN1CCN(c3ccccc3F)CC1)OCO2,0,0.35924616,7005 -188506,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C#N)c2)c1C,0,0.39525166,5814 -188527,C=CCC1NS(=O)(=O)OC(CCc2ccccc2)C1O,0,0.11748403,21820 -188528,CC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1,0,0.20797203,15327 -188529,O=C(NCCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.24533726,12651 -188538,CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1,0,0.29165137,9919 -188549,CN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1,0,0.18059245,17392 -188550,O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.18438013,17102 -188555,COc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1O,0,0.22685653,13923 -188564,CC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1cccnc1,0,0.20991527,15164 -188566,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.3024816,9362 -188569,COC(=O)CC1C(=O)NCCN1C(=O)c1cc(OC)c(OC)cc1OC,0,0.1902386,16626 -188582,COc1cccc(NC(=O)CC(=O)c2ccccc2)c1,0,0.22358602,14165 -188583,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2C)cc1,0,0.30402663,9276 -188591,COC(=O)c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.60737664,1568 -188598,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.20363505,15628 -188616,CC(=O)N=c1sccn1CC(O)c1ccc(Br)cc1,0,0.32827717,8216 -188617,Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1,0,0.56659615,2080 -188632,COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1,0,0.25833163,11820 -188659,CCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.26935938,11186 -188686,CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)C1CCCCC1,0,0.2013763,15819 -188700,NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2,0,0.123361126,21496 -188707,CCN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,1,0.6966541,756 -188714,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1,0,0.27385253,10914 -188718,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)NCC(F)(F)F,0,0.16807587,18336 -188740,Cc1ccc(C)c(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.23540176,13334 -188741,Oc1ccc(N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.47457594,3705 -188756,CN(Cc1nc2ccccc2s1)C(=O)c1ccc(F)cc1,0,0.20245121,15736 -188762,CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC,0,0.25626296,11940 -188767,CCN(CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.19922423,15952 -188775,CC(=O)c1cccc(NC(=O)CCNC(=O)c2cccc(C)c2)c1,0,0.15012883,19733 -188783,C=CCN=C(CCC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.3664324,6750 -188807,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1,0,0.12929866,21136 -188829,COc1ccc(C2(C)NC(=O)NC2=O)cc1OC,0,0.33551872,7908 -188839,CN(CC(=O)Nc1ccc(F)cc1Cl)Cc1cccs1,0,0.2466869,12573 -188847,CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.4387832,4597 -188848,N#Cc1c(F)cccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26629388,11363 -188859,COc1cccc(COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.372776,6529 -188862,CCCCc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.2465537,12583 -188876,Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)c1,0,0.15873949,19084 -188882,CC(C)NC(=O)CC1(C(=O)NCc2ccc(Cl)cc2)CCCC1,0,0.21964702,14473 -188895,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.08709597,23138 -188897,CCOC(=O)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.29953116,9523 -188902,Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.1726369,18009 -188906,CCOC(=O)C1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.28193378,10454 -188920,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(C)o1,0,0.17789173,17591 -188929,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(Cl)cc1Cl,0,0.33583635,7893 -188958,Cc1cc(Cl)ccc1OC(C)C(=O)NN1C(=O)c2ccccc2C1=O,0,0.13650312,20669 -188962,N#C/C(=C/c1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1,0,0.6779091,893 -188964,COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.35513544,7149 -188975,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(F)ccc2C)cc1C,0,0.20104323,15843 -189009,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccncc1,0,0.16060339,18951 -189016,COc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.37642854,6398 -189024,NS(=O)(=O)c1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)c1,0,0.45396143,4200 -189048,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.1588191,19080 -189050,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.30475938,9244 -189058,CS(=O)(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)c([N+](=O)[O-])c1,0,0.418953,5125 -189059,CCOc1ccc(S(=O)(=O)Nc2ccc(OC)nc2)cc1,0,0.31270075,8874 -189089,COc1ccc(C(C)(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.09812463,22763 -189092,COc1ccccc1C(=O)NC1CCCc2ccccc21,0,0.27117273,11083 -189111,COc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.43961072,4577 -189113,COc1ccc(C(C)=O)cc1Cn1c(=O)cc(C)[nH]c1=O,0,0.19309041,16387 -189116,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCCCC2)cc1,0,0.18093471,17366 -189128,O=C(OCC(=O)N1CCCC1)c1ccccc1O,0,0.24743825,12523 -189138,CSc1ncccc1C(=O)OCc1c(F)cccc1Cl,0,0.2848607,10308 -189150,CCn1c(-c2ccccn2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.5334151,2590 -189172,O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.12955508,21120 -189191,Cc1cccn2c(=O)c(C=O)c(Nc3ccccc3)nc12,0,0.67147785,943 -189197,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(Cl)c1,0,0.13386407,20838 -189205,COc1ccccc1Nc1ncnc2sccc12,0,0.49717104,3218 -189230,O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(F)cc1Cl,0,0.3605428,6956 -189232,Cc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1,0,0.21676037,14671 -189233,Cc1ccc(/C=N/Nc2ccc(F)cc2)s1,0,0.6962144,761 -189236,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c1C,0,0.19949338,15932 -189240,NC(=O)C1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1,0,0.12834011,21197 -189246,COc1ccccc1N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.20924366,15225 -189250,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC,1,0.7557099,462 -189260,COc1cc(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC,0,0.31919,8604 -189262,O=C(COC(=O)CCc1ccccc1)Nc1ccc(F)cc1Cl,0,0.13089636,21036 -189277,CC(NC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(Cl)cc1Cl,0,0.2927167,9860 -189287,CCN(Cc1ccccc1)C(=O)CC(=O)N(CC)Cc1ccccc1,0,0.21589603,14739 -189290,CCCCN(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(C)cc1,0,0.62783074,1344 -189294,O=C(NC1=NCCS1)c1ccc(C(F)(F)F)cc1,0,0.27682436,10740 -189302,Cc1sc2ncnc(NCC(O)c3ccc([N+](=O)[O-])cc3)c2c1C,0,0.4565862,4124 -189324,FC(F)(F)c1ccccc1N/N=C/c1cccnc1,0,0.43304428,4762 -189328,COc1cc(CC(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.48775992,3425 -189329,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.18164614,17323 -189332,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N(CCO)Cc2ccccc2)cc1,0,0.4408105,4547 -189355,COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13686761,20642 -189357,O=C(COC(=O)c1cccc(Cl)c1Cl)NC1CCCC1,0,0.1771802,17657 -189368,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.24665333,12576 -189374,Cc1cc(=O)[nH]c(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1,0,0.8233351,209 -189390,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Br)c1,0,0.26097623,11660 -189393,C#CC(CC)(CC)NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O,0,0.23571064,13305 -189401,CCOc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,0,0.18955438,16676 -189411,O=C(CSc1ncn[nH]1)NCc1ccc(Cl)cc1,0,0.11508805,21941 -189412,COc1ccccc1CCNC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.20308946,15680 -189428,CS(=O)(=O)Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1,0,0.2823973,10436 -189432,C/C(=N\Nc1nncc2ccccc12)c1ccc(C(C)(C)C)cc1,0,0.5139182,2909 -189438,COCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O,0,0.32554466,8332 -189455,O=C(NCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.12575233,21349 -189456,COc1ccccc1CNC(=O)N1CCN(c2ccccc2C)CC1,0,0.19981012,15909 -189461,CCCCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O,0,0.18204236,17282 -189464,CS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1,0,0.27146894,11067 -189466,CCOC(=O)c1cc(NC(=O)CN2CCCC2)cc(C(=O)OCC)c1,0,0.15452191,19424 -189479,Nn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O,0,0.24009785,13004 -189504,Cc1ccccc1NCCC(=O)Nc1ccc(Cl)cc1,0,0.3082074,9084 -189512,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.24999702,12337 -189513,COc1cc(C#N)ccc1OC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.5208836,2774 -189524,CCOC(=O)N1CCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC1,0,0.18925363,16710 -189561,COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OC(F)F,0,0.20887138,15251 -189593,CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.1711017,18130 -189604,COC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.19341007,16357 -189605,COc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1,0,0.16386929,18672 -189608,COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(C)=O)CC2,0,0.44489568,4427 -189621,Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.14147553,20338 -189628,Cc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)o1,0,0.35824293,7042 -189634,CNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.17612752,17738 -189638,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.17378837,17926 -189649,CC(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)CC1,0,0.14402948,20146 -189650,Cc1cc(OC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.5683658,2052 -189663,CC(NC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,0,0.35889426,7017 -189664,CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1,0,0.11664396,21864 -189675,CCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1OCC,0,0.38390568,6134 -189696,CN(C)C(CNc1ncccn1)c1ccccc1,0,0.31187233,8911 -189716,Cc1c(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.13955675,20472 -189723,Cc1cc(OC(=O)c2ccccc2C)c([N+](=O)[O-])c(=O)[nH]1,0,0.46780807,3864 -189740,C=CCNC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.1570013,19237 -189742,Cc1csc(NC(=O)c2sccc2C)n1,0,0.33930606,7763 -189753,CCOC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.1852145,17025 -189756,COc1cccc(/C=C/C(=O)OCCN2C(=O)c3ccccc3C2=O)c1,0,0.37640816,6400 -189759,O=C(Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.32854322,8197 -189768,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1,0,0.25433764,12059 -189773,CC(C)(C)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1,0,0.28022853,10555 -189785,CCc1c(C)nc(SCc2cccnc2)[nH]c1=O,0,0.12787539,21228 -189795,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CC2CCCC2)c1,0,0.17291136,17989 -189801,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C#N)C1,0,0.5338095,2577 -189809,COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1,0,0.33245745,8041 -189813,O=C(COC(=O)c1ccco1)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.20214055,15760 -189817,CCOc1ccc2ccccc2c1C1NC(=O)N(C)C(C)=C1C(=O)OCCOC,0,0.2617412,11624 -189862,CCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3OC)c2n1,0,0.20193672,15770 -189876,Cc1ccc(C23CC4CC(CC(NC(=O)NN)(C4)C2)C3)cc1,0,0.28961432,10029 -189877,Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1,1,0.9223467,52 -189889,Cc1cc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2cc1C,0,0.16880281,18277 -189907,O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccco1,0,0.3859324,6080 -189921,Cc1ccccc1OCC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.18246801,17247 -189923,CC(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.203013,15690 -189947,CNC(=O)COc1coc(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O,0,0.21038301,15137 -189961,CC1CCCC(C)N1C(=O)CSc1ncccn1,0,0.20873594,15262 -189968,CC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.17186756,18066 -190000,Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,1,0.8301838,193 -190004,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.15499333,19397 -190013,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)sc1Cl,0,0.4067869,5441 -190018,CC(CCc1ccccc1)NC(=O)C(=O)c1c[nH]c2ccccc12,0,0.32664672,8280 -190020,CCOc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.33610877,7880 -190054,CC(=O)c1ccc(OCCCC(=O)NCCc2ccc(C(F)(F)F)cc2)cc1,0,0.16219021,18817 -190070,CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(OC)c2OC)c1C,0,0.38614473,6071 -190077,CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1,0,0.1639484,18663 -190082,COc1ccc(CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c(OC)c1,0,0.14354794,20192 -190087,COc1ccc(C)cc1NC(=O)CNC(c1ccccc1)c1ccc(C)cc1,1,0.45414457,4193 -190090,Cc1ccc(C(C)C)c(OCCCCCN2CCOCC2)c1,0,0.28528726,10287 -190115,Cc1ccc(C)c(S(=O)(=O)c2c[nH]c(=S)[nH]c2=O)c1,0,0.43292043,4767 -190120,COc1cc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.5397094,2484 -190137,COc1cc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)ccc1OC(F)F,0,0.60690963,1573 -190139,Cc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1,0,0.29922003,9541 -190142,COC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.1510044,19675 -190156,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.26840982,11243 -190169,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,0,0.22350153,14170 -190171,Cc1ccc(-c2nnc(SCC(N)=O)nc2-c2ccc(C)cc2)cc1,0,0.25935927,11753 -190177,CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.29572126,9715 -190181,CCN(CC)S(=O)(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)nc1,0,0.35207883,7252 -190184,O=C(CN1CCOCC1)NCc1ccccc1Cl,0,0.17182104,18067 -190186,O=C(Cc1c(Cl)cccc1Cl)NC1CC1,0,0.25569716,11969 -190195,CCNC(C(=O)c1c[nH]c2c(CC)cccc12)c1ccccc1,0,0.33519876,7919 -190198,CC(C)N(CCNC(=O)c1ccc(OCC2CCCO2)cc1)C(C)C,0,0.21935892,14490 -190200,CC(C)Cc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.102752164,22568 -190216,CCCn1c(N)c(N(CCOC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O,0,0.20243691,15737 -190222,Cc1csc(NC(=O)Cc2ccccc2Cl)n1,0,0.27997845,10567 -190223,COc1ccccc1C(C)NCC(=O)NCc1ccc(C)cc1,0,0.30516186,9224 -190251,Cc1cc2ncn(-c3ncccc3[N+](=O)[O-])c2cc1C,0,0.5774211,1943 -190276,COc1ccc(C(=O)CNc2cccc(F)c2)cc1,0,0.25108582,12258 -190277,COc1cccc(OCC(=O)N2CCCc3ccccc32)c1,0,0.16694637,18428 -190283,O=C(NCc1cccnc1)C(=O)c1c[nH]c2ccccc12,0,0.27387723,10910 -190295,COc1ccc(CCNC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1OC,0,0.40179005,5595 -190299,Cc1ccc(NC(=O)CCc2ccc(C)o2)c(C)c1,0,0.3138306,8830 -190312,CC(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.3553097,7145 -190315,CC(C)N(C(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1)C(C)C,0,0.20510688,15528 -190318,COC(=O)c1ccc(CNC(=O)C(NC(=O)c2ccco2)C(C)C)cc1,0,0.110952266,22166 -190345,Cc1nc2ccccc2cc1C(=O)N(C)Cc1ccccc1,0,0.39815024,5715 -190359,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccco1,0,0.1113005,22142 -190363,Cc1cc(OC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.560255,2173 -190375,O=Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.22284907,14227 -190384,COc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.3032252,9326 -190390,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1,0,0.20171453,15789 -190402,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1,0,0.12032426,21665 -190416,Cc1cc(OC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.51649547,2855 -190419,CN(C(=O)COC(=O)c1cccc(F)c1)c1ccccc1,0,0.13233231,20929 -190439,COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NC(C)C)co2)CC1,0,0.22931524,13733 -190449,CCCCOc1ccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.4359011,4682 -190451,Cc1cc(OC(=O)c2ccc(C)c(C)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.49254403,3320 -190460,CC(NCc1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.29088828,9961 -190467,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c1,0,0.20517796,15525 -190469,CS(=O)(=O)N1CCN=C1SCc1cccc(F)c1,0,0.14350781,20196 -190471,Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(CCl)cc(=O)c12,0,0.6897158,801 -190479,CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.32009614,8564 -190492,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1OC,0,0.18463042,17082 -190504,O=C(OCc1ccc(F)cc1)c1cccnc1Cl,0,0.27097508,11095 -190506,COc1cc(C(=O)NNC(=O)C2CCCC2)cc(OC)c1OC,0,0.1532726,19515 -190519,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCC(OC)OC)c3ccco3)CC2)cc1,0,0.12038813,21661 -190520,CCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.27650964,10762 -190521,Cc1cc(Br)ccc1NC(=O)CN(C)Cc1cccs1,0,0.21639849,14695 -190528,COc1ccc(Br)cc1CNC(=O)CCC(=O)N1CCSc2ccccc21,0,0.09963613,22698 -190533,Cc1c(-c2ccccc2)c(=O)oc2ccc(O)cc12,0,0.70857966,683 -190545,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)cc1O,0,0.22940278,13729 -190546,CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccccc1C(F)(F)F,0,0.22096686,14367 -190570,CC1CCC(NC(=O)c2ccc3snnc3c2)CC1,0,0.15997496,18999 -190589,CNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.28138033,10492 -190597,COc1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,0,0.6718786,938 -190605,O=C(Nc1nccs1)c1ccc(Br)s1,0,0.3189736,8615 -190611,COc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.18248789,17244 -190626,CC(CC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1,0,0.22057852,14406 -190633,Cc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1,0,0.18754458,16862 -190639,O=C(NCc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.2435888,12774 -190648,COc1ccc(CCNC(=O)CCNC(=O)c2ccccc2Cl)cc1,0,0.14658312,19980 -190663,COc1cc(CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(OC)c1OC,0,0.30061597,9467 -190761,COc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)cc1,0,0.5203132,2785 -190765,COc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.34359342,7593 -190779,COc1ccnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C,0,0.41716886,5165 -190785,C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.29215106,9892 -190795,COc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OC,0,0.286378,10220 -190802,COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21,0,0.14296871,20236 -190822,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(OCC2CCCO2)cc1,0,0.19786644,16039 -190829,Cc1ccc2sc(NC(=O)C3CC3)nc2c1C,0,0.33690077,7849 -190833,CC(C)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.20386092,15603 -190855,CCN(c1cccc(C)c1)S(=O)(=O)c1cn(CC(=O)OC)c2ccc([N+](=O)[O-])cc12,0,0.46192083,4009 -190857,CC1CCCN(S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)C1,0,0.2895729,10033 -190858,Cc1cc2c(cc1S(=O)(=O)N1CCCC1)n(C)c(=O)c(=O)n2C,0,0.09373571,22923 -190867,CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.5932867,1747 -190869,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(Br)cc1,0,0.25414175,12079 -190882,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O,0,0.17995931,17441 -190884,CCOc1cccc(/C=N/N2C(C)CCCC2C)c1O,0,0.29405713,9793 -190891,CCN1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1,0,0.061781086,23642 -190900,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.15894559,19071 -190901,COc1cccc(CN(C)C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)c1,0,0.17440817,17876 -190928,CCN(CC)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1,0,0.3490446,7356 -190936,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCO)c3ccco3)CC2)cc1,0,0.19235758,16458 -190946,COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.123804286,21468 -190948,Cc1c(Cl)cccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.4027613,5562 -190950,Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C,0,0.16061279,18950 -190957,FC(F)Oc1ccc(/C=N/n2c(Cc3ccc(Br)cc3)n[nH]c2=S)cc1,0,0.46598744,3899 -190962,CCOc1c(C)cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,0,0.26572558,11398 -190971,CC(=O)c1cccc(OCC(O)CNCCc2ccc(Cl)cc2)c1,0,0.38298997,6172 -190987,Cc1ccc(-c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1,0,0.30820137,9085 -190988,CC(C(=O)NC(N)=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.2815651,10481 -191002,Cc1c(O)ccc2c(CN3CCOCC3)cc(=O)oc12,0,0.23818006,13117 -191019,CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc21,0,0.07750233,23389 -191031,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(Br)cc1,0,0.29326758,9830 -191041,COc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1,0,0.31954822,8589 -191044,COCCn1c(C)cc(O)c(C(=O)Nc2cccc(Cl)c2)c1=O,0,0.3057473,9193 -191052,CC(=O)NCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.34188712,7665 -191056,Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1C,0,0.3551522,7148 -191071,Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)n1,0,0.21989962,14455 -191088,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1,0,0.2564638,11927 -191090,Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)c(C)c1,0,0.31430417,8805 -191091,COC(=O)C1CCN(C(=O)Cn2nnc(-c3ccccc3)n2)CC1,0,0.07305415,23487 -191103,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)OCO2,0,0.2438326,12757 -191115,COc1ccc(CCC(=O)NC2CCC(C)CC2)cc1,0,0.18833917,16779 -191123,Cc1nc(C)c(-c2ccc(SCc3ccccc3F)nn2)s1,0,0.13209157,20950 -191124,O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1,0,0.17507936,17823 -191134,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1,0,0.11299968,22048 -191137,C=C(C)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.2506972,12290 -191152,CCS(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.18977685,16662 -191195,Cc1ccc2oc(=O)cc(CN3CC(C)OC(C)C3)c2c1,0,0.30401272,9278 -191223,CN(C)CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.23061004,13644 -191229,COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C,1,0.7072006,690 -191233,Cc1nc(SCC(=O)N2CCOCC2)c2c(C)c(C)sc2n1,0,0.10911717,22266 -191243,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2OC)cc1,0,0.30598703,9182 -191258,Cc1cccc(CCN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.08745215,23125 -191261,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)cc1,0,0.123235576,21500 -191277,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1ccccc1F,0,0.15260552,19554 -191283,Cc1cccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2csnn2)c1,0,0.15131743,19655 -191287,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.123441294,21490 -191304,COc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,0,0.17705365,17673 -191311,COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.26951542,11176 -191318,Cc1ccc(C(C(=O)NCCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14754812,19909 -191321,CC(=O)c1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.19307412,16389 -191322,O=C(NCc1ccc(F)cc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.14147894,20336 -191323,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.056863207,23681 -191328,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.12521483,21377 -191356,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCC1,0,0.10464005,22479 -191367,CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.09120637,23008 -191382,CC(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.124700785,21413 -191412,O=C(NCc1ccccc1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1,0,0.14382122,20163 -191421,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1-n1cnnn1,0,0.2769033,10735 -191431,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1,0,0.27896154,10627 -191442,O=C(Nc1cccc(F)c1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.15427847,19444 -191465,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1,0,0.32429472,8377 -191468,CCc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1,0,0.359831,6984 -191483,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.08657496,23152 -191496,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.10626732,22396 -191502,CCC(C)(C)NC(=O)C(C(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.12883933,21171 -191504,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1OC,0,0.2739074,10907 -191526,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1,0,0.3805748,6259 -191532,CN(C)CCCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.11866228,21755 -191542,CCc1ccccc1NC(=O)C1CCCN1C(=O)Nc1ccc(C)cc1,0,0.13341747,20864 -191544,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1,0,0.1045539,22487 -191577,O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.12364675,21478 -191586,COc1ccccc1C(=O)NNC(=O)C(=O)NC1CCCCC1,0,0.17891055,17525 -191594,Cc1ccn(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1,0,0.44581753,4399 -191615,CC1CCCCC1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.0781371,23373 -191618,CC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1,0,0.15993541,19003 -191645,Cc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)c(C)c1,0,0.1252407,21376 -191668,COC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.17924851,17499 -191687,N#CCCc1cccc(CCC#N)c1,0,0.24470189,12701 -191698,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.16524649,18544 -191717,CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.0990385,22720 -191720,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1,0,0.5541323,2271 -191725,NNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,1,0.7503221,486 -191726,Cc1cccc(NC(=O)C2Cc3ccccc3O/C2=N\O)c1,0,0.35949793,6996 -191742,COCC(COS(N)(=O)=O)C(C)C,0,0.23890494,13072 -191784,Cc1cc2oc(=O)sc2cc1NS(=O)(=O)c1cccc2cccnc12,0,0.3197856,8580 -191799,Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1C,0,0.14976522,19757 -191807,COCCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.32625312,8296 -191822,COc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CCC2)s1,0,0.16272613,18776 -191824,O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1,0,0.8564846,143 -191826,O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)NC1CC1,0,0.16522223,18548 -191870,Cc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1,0,0.14407533,20144 -191871,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1,0,0.09422486,22909 -191878,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccco2)cc1,0,0.10268369,22572 -191879,COc1cccc(C(=O)NCCCNC(=O)c2ccco2)c1,0,0.1532936,19510 -191896,COc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(s2)CCCC3)n1,0,0.13678221,20651 -191902,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,0,0.24897881,12416 -191908,Cc1ccccc1Cn1c(-c2ccc(=O)[nH]c2)nc2ccccc21,0,0.494747,3278 -191925,CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)o1,0,0.38023615,6270 -191932,COC(=O)/C=C/CC(C)OS(N)(=O)=O,0,0.43160415,4808 -191952,COCCn1c(SCc2cccc(F)c2)nc2cc(C(=O)OC)ccc2c1=O,0,0.15449466,19427 -191960,C=CCNC(=O)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.2389504,13071 -191967,O=C(NCCCNC(=O)c1ccccn1)c1cccc(F)c1,0,0.20162998,15799 -191968,COc1cc(OC)c(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl,0,0.49489263,3271 -191971,Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1CCCCC1,0,0.07266734,23492 -191979,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCC1CCCO1,0,0.12060258,21652 -191981,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1,0,0.15620574,19301 -192003,O=C(O)C1CC1C(=O)Nc1nc2c(Cl)cccc2s1,0,0.19746645,16067 -192008,CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1)c1ccccc1,0,0.12229752,21544 -192017,COc1ccc(NC(C)C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1,1,0.83909065,178 -192034,CC(C)(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.18634929,16963 -192045,CCCNS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.17096844,18136 -192058,Cc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.17537424,17794 -192072,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.26265946,11575 -192081,O=C(NCCCCNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,0,0.25891113,11779 -192094,COc1ccc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1COc1ccc(F)cc1F,0,0.7246556,597 -192097,O=[N+]([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.2590001,11772 -192104,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2nc3c(s2)CCCC3)n1,0,0.16843815,18305 -192122,O=[N+]([O-])c1ccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)cc1,0,0.68633664,823 -192139,COc1ccccc1NC(=O)CSc1nc(SC)ns1,0,0.20531611,15515 -192145,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,0,0.1541772,19451 -192151,COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(OC)c1O,0,0.4637552,3963 -192154,COc1cccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O,0,0.62220883,1410 -192156,COc1cccc(/C=N/Nc2ncc(C)c(=O)[nH]2)c1OC,0,0.61233985,1519 -192165,COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)c(OC)c1,0,0.3134761,8847 -192169,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1,0,0.057136238,23680 -192170,COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2C1=O,0,0.29067266,9976 -192172,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc([N+](=O)[O-])c1O,0,0.508791,2998 -192188,Cc1nc2sc3c(=O)[nH]nnc3c2c(C)c1Br,0,0.44299203,4492 -192207,N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccc(F)cc1,0,0.6340701,1279 -192235,NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.12787257,21229 -192260,CCCOc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1OC,0,0.59372085,1742 -192267,Cc1cc(C)cc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.38152254,6220 -192278,NC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.08554113,23187 -192292,Cc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1,0,0.31771344,8672 -192300,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.6902748,799 -192319,CC1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1,0,0.10549701,22436 -192320,CSc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1,0,0.28608248,10240 -192331,Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.52169895,2758 -192338,COc1cc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc(OC)c1,0,0.3650519,6799 -192341,COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1,0,0.4298082,4845 -192355,COc1ccc2c(c1)C(=NNc1ccc(C(=O)O)cc1)c1cc(OC)ccc1-2,0,0.6815195,861 -192365,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.33480084,7934 -192368,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1Cl,0,0.15567318,19335 -192370,Cc1ccc2[nH]c(=O)c3cc(C(=O)NC(C)C)sc3c2c1,0,0.62391174,1396 -192371,COc1cccc2c1CCc1c-2nc2ccccc2c1C(=O)O,0,0.5862469,1833 -192373,Cc1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N,0,0.6524435,1103 -192375,Nc1c2c(nc3cccc(Cl)c13)N(c1ccccc1)CC2,0,0.69955915,739 -192389,CCC(C)NC(=O)c1ccc(NC(=O)C2=C(C)OCCS2)cc1,0,0.12396341,21460 -192394,COc1ccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.44481435,4429 -192411,COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC,0,0.5368754,2532 -192440,Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1,0,0.47793657,3633 -192444,O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCO2,0,0.44008076,4569 -192445,Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.531725,2614 -192446,CCCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)c(OC)c3)C(=O)N=C2S1,0,0.235526,13323 -192449,COc1ccc(C(=O)CC(=O)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.28384176,10364 -192456,CNS(=O)(=O)c1cn(CC(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)NC,0,0.13618052,20692 -192464,COCc1c(C(=O)N/N=C(\C)c2ccncc2)nnn1-c1nonc1N,0,0.25209185,12205 -192474,NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccc(F)cc1,0,0.45443642,4184 -192492,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1,0,0.5872931,1826 -192503,Oc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1,1,0.94655615,27 -192509,COc1cccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.36506099,6797 -192555,COc1ccc(CCNC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.22068499,14394 -192559,CC(=O)Nc1cccc(C(=O)NCCc2ccco2)c1,0,0.17625722,17728 -192563,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(Cl)cc(Cl)c1,0,0.16922362,18251 -192565,O=C(NCCNC(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1,0,0.27572155,10811 -192572,COc1ccc(CCN(C)Cc2c(O)ccc3ccccc23)cc1OC,0,0.6118355,1526 -192574,CC(=O)Nc1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1,0,0.2355375,13322 -192577,Cc1cccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)c1,0,0.41572484,5199 -192610,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC,0,0.07537011,23445 -192615,CS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCCC2)c1,0,0.24073695,12953 -192617,Cc1ccccc1N1CCN(C(=O)NCc2cccc(Cl)c2)CC1,0,0.2718881,11034 -192620,CC(CCc1ccccc1)NS(=O)(=O)c1ccccc1Cl,0,0.26522058,11439 -192633,COc1cc2nc(NC(=O)c3ccc(Cl)cc3)sc(=O)c2cc1OC,0,0.65863085,1048 -192634,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)Nc1ccc(F)cc1F,0,0.46598554,3900 -192644,COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.41221413,5302 -192652,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.5077878,3014 -192658,Cc1c(CCO)c(=O)n2c([nH]c3ccccc32)c1C#N,0,0.48985177,3373 -192666,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.2113358,15056 -192667,CCS(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.20111349,15839 -192688,COc1ccc(N(CC(=O)N/N=C(\C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.42042023,5082 -192697,CS(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.487522,3431 -192707,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cccs3)C2)cc1,0,0.34541178,7521 -192717,CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.6068156,1574 -192734,CC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.46215805,4003 -192755,Cc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.5115379,2952 -192771,COc1ccc(CCNC(=O)c2ccc(Cl)nc2)cc1,0,0.2864041,10218 -192773,CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)c1ccccc1,0,0.1278679,21231 -192774,Cc1cccc(S(=O)(=O)Nc2ccncc2)c1,0,0.22383775,14152 -192787,Cc1nc(NCCc2ccccc2)sc1C(=O)O,0,0.15958026,19022 -192829,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)nc2)cc1,0,0.27293876,10971 -192850,CNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.2460614,12612 -192852,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CO2,0,0.17633682,17720 -192857,Oc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1O,0,0.62519103,1379 -192858,Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1O,0,0.84942365,159 -192870,O=C(NCCO)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.19392073,16323 -192872,CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C#N)C1,0,0.41703355,5169 -192880,NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.38340235,6155 -192893,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1,0,0.25034916,12317 -192918,O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)c(F)c1F,0,0.06204035,23638 -192920,COc1ccc(F)cc1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.19506739,16251 -192931,O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,0,0.37184522,6568 -192934,Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,0,0.28919846,10061 -192957,O=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.23112445,13602 -192968,Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)ncnc21,0,0.6459996,1160 -192969,O=C(Cn1cnnn1)NCc1ccccc1,0,0.29267943,9861 -192983,CCOc1ccc(CN(CC)C(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)cc1OC,0,0.2320189,13547 -192998,NS(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.32998398,8142 -193022,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.18990484,16654 -193035,N#CCC(=O)Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1,0,0.36294216,6866 -193043,O=C(COC(=O)c1cc(Cl)ccc1O)NCCNC(=O)COC(=O)c1cc(Cl)ccc1O,0,0.30949643,9017 -193053,O=C(NCC1CCCCC1)c1ccc(Cl)nc1,0,0.23083223,13627 -193057,COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.14956874,19769 -193058,CC1(c2ccc(OCC(N)=O)cc2)NC(=O)NC1=O,0,0.11512745,21939 -193062,CC(=O)NCCC(=O)Nc1nc2c(ccc3ccccc32)s1,0,0.23954216,13037 -193088,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1cccc2ncccc12,0,0.88716984,94 -193090,CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccccc1Cl,0,0.60915154,1551 -193091,O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1OC(F)F)CC3,0,0.15597601,19312 -193127,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2[nH]1,0,0.19238204,16455 -193135,COc1cc(C2NC(=S)NC3=C2C(=O)CCC3)ccc1O,0,0.6613592,1021 -193138,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccccc2Br)cc1,0,0.14989053,19749 -193146,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.1673899,18391 -193169,CCNC(=O)COc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1,0,0.26597863,11380 -193178,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(C(F)(F)F)c1,0,0.11885887,21746 -193187,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1C,0,0.1580682,19144 -193189,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(F)cc2)cc1,0,0.1380872,20559 -193205,Cc1cc(SCC(=O)N/N=C/c2ccccc2C(=O)O)c(C)cc1Br,0,0.1484833,19834 -193209,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1,0,0.35458538,7160 -193214,NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.2787673,10637 -193220,COc1cccc(Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)c1,0,0.391672,5906 -193227,NC(N)=NN=C1CCC(c2ccccc2)CC1,0,0.38063195,6257 -193232,O=C(O)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,0,0.43792465,4620 -193242,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(Br)c1,0,0.108160496,22315 -193243,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.27025998,11139 -193274,NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCCO3)ccc1Cl,0,0.205986,15463 -193280,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.27297506,10964 -193286,Cc1cccc(/C=C(\C#N)C(=O)Nc2ccccn2)c1,0,0.54491436,2401 -193288,CC1CN(CC(=O)NCc2ccc(F)cc2)CC(C)O1,0,0.15507627,19393 -193290,C=CCN1C(=O)c2ccccc2NC1c1ccc(Br)s1,0,0.39683267,5765 -193292,CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)N1CCOCC1,0,0.28290164,10413 -193299,Cc1cccc(N2CCN(C(C)C(=O)N3CCc4ccccc43)CC2)c1C,0,0.42108932,5063 -193303,CCOc1ccccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12,0,0.7883298,310 -193304,COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.17692032,17677 -193306,CC(=O)c1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1C,0,0.5849484,1854 -193324,CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccccc1,0,0.37250054,6543 -193346,COc1ccc(CNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.17657888,17700 -193375,NC(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.23309028,13493 -193414,Cc1c(Cl)cccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.6008245,1651 -193428,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(C)(C)O2,0,0.096604496,22814 -193443,Cc1ccc(C)c(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.14450894,20120 -193454,Cc1csc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)n1,0,0.56180084,2150 -193455,N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(=O)[nH]c12,0,0.59348416,1746 -193462,Cc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)cc1,0,0.26425198,11490 -193465,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,0,0.11033703,22199 -193485,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.36475006,6812 -193493,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.15754166,19189 -193496,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.10250098,22582 -193515,COc1cc(NC(=O)COc2cccc(C)c2C)ccc1NC(=O)c1ccco1,0,0.22875224,13783 -193528,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(CC(C)C)C(=O)NC2CCCCC2)cc1,0,0.18865465,16757 -193536,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)cc1OC,0,0.66750234,973 -193540,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(Cl)cc1Cl)c1ccco1,0,0.17083183,18146 -193562,O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1C(F)(F)F,0,0.26529327,11431 -193563,COc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)c(OC)c1,0,0.1068626,22366 -193572,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)c2csnn2)cc1,0,0.12183993,21574 -193594,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1,0,0.108631074,22295 -193595,Cc1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)C)C(=O)C(C)(C)O3)cc1,0,0.08753982,23121 -193616,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.13553464,20733 -193621,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(Br)CC3)c([N+](=O)[O-])c2)c1,0,0.1926768,16436 -193622,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c1,0,0.093799345,22919 -193631,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.22000921,14444 -193637,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1,0,0.24015537,12997 -193665,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.1343889,20814 -193697,CCN1C(=NCC(C)C)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.1749538,17830 -193698,CCN1C(=NCCOC)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.15202436,19599 -193701,CCN(CC)CCCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC,0,0.13189587,20964 -193710,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2ccccc2)N[C@H]1c1cccc(F)c1,0,0.3401496,7741 -193736,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.09285769,22951 -193737,O=C(CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)OCc1ccccc1,0,0.1615315,18871 -193744,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.22792386,13842 -193757,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.10630229,22393 -193770,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.18838172,16773 -193773,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.2702972,11134 -193783,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.14859784,19826 -193798,CCCCC[C@H]1CN(CCCC)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.15201105,19601 -193810,O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1,0,0.217102,14645 -193833,O=Cc1ccccc1-c1cn(CCCOCc2ccccc2)nn1,0,0.49888888,3177 -193835,CCCCCc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)cc1,0,0.44946742,4307 -193837,CCCCCc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1,0,0.592519,1758 -193844,O=[N+]([O-])c1ccc(Cn2cc(-c3cccc(C(F)(F)F)c3)nn2)cc1,0,0.2895627,10034 -193849,CCCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OCCC)=C(C)CS[C@H]12,0,0.14661565,19977 -193863,COc1ccc(CNC(=O)C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.24586639,12620 -193866,C[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1,0,0.19973215,15915 -193880,Cc1ccccc1CN1[C@@H](CC2CCCCC2)COCCS1(=O)=O,0,0.18702912,16908 -193894,CCCn1c(C(C)Nc2nc(-c3ccc(OC)cc3)cs2)nc2ccccc21,0,0.62291557,1404 -193900,CCCn1c(C(CO)Nc2nc(C)cs2)nc2ccccc21,0,0.4403564,4561 -193927,Cc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.34145856,7683 -193930,CCOc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccc(Br)cc2C)cc1,0,0.32285923,8443 -193931,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O,0,0.62480193,1386 -193938,CCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1,0,0.3187284,8628 -193965,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.110449664,22190 -193986,CCCCN(C)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.118185006,21777 -194008,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2=O)c(OC)c1,0,0.2319644,13554 -194036,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCCC(C)C3)ccc21,0,0.092393324,22965 -194052,Cc1nn(Cc2noc(C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)c1Br,0,0.20749496,15372 -194065,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.38212445,6199 -194067,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)c3cc(C)ccc3C)ccc21,0,0.36477286,6810 -194092,O=C(Nc1ccc(Br)cc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.38070458,6254 -194115,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.40709722,5436 -194121,Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.31252357,8880 -194154,Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29734293,9634 -194163,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.0894062,23075 -194169,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21,0,0.3234397,8420 -194185,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.3984161,5707 -194211,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccc(Cl)cc1)O3,0,0.19523883,16239 -194230,COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.16582327,18514 -194238,CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.22203325,14291 -194244,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)cc1,0,0.18001065,17436 -194246,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.15152736,19636 -194253,CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.14336962,20204 -194258,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.089854516,23056 -194269,COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.27307177,10961 -194274,CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.36744636,6721 -194289,COC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.10076204,22665 -194290,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(OC)c4)CC3)ccc21,0,0.18496445,17046 -194293,COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.3403195,7732 -194304,CCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.17207009,18048 -194338,COc1ccc(N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.26090378,11665 -194343,CCOc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.25287357,12153 -194367,O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(Cl)cc1,0,0.31118998,8946 -194375,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.16270283,18778 -194394,COc1ccc(-c2nc(CS(=O)CC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1OC,0,0.1439887,20148 -194403,COc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccccc3)c(C)o2)c1,0,0.12968118,21111 -194416,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.4075763,5426 -194422,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCOCC1,0,0.73319364,560 -194429,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccccc1O,1,0.6554275,1072 -194472,CCOC(=O)N1CCC(NC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.1034214,22536 -194489,CCc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1,0,0.44237787,4510 -194493,C/C(CC(=O)Nc1ccccc1C(F)(F)F)=N\NC(=O)c1cnccn1,0,0.3300412,8141 -194495,COc1cc(C(=O)NCC(=O)N/N=C\C(C)=C/c2ccccc2)cc(OC)c1OC,0,0.5090512,2991 -194498,C/C(CC(=O)Nc1c(Cl)cccc1C(F)(F)F)=N\NC(=O)c1cnccn1,0,0.46332338,3974 -194539,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)CC1,0,0.10897743,22276 -194547,CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.5432822,2426 -194555,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)c(C)o2)c1,0,0.15538938,19357 -194574,CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.4248414,4969 -194589,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1F,0,0.116462454,21875 -194596,O=C1C(=O)N(CCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1411982,20356 -194611,CN(C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1,0,0.100807756,22661 -194627,CCc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.18208337,17277 -194675,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c(OC)c1,0,0.11753455,21814 -194681,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CCCCC2C)c(C)o1,0,0.106320634,22392 -194693,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCCC2)c(C)o1,0,0.07556816,23439 -194703,CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.10352402,22531 -194714,Cc1cccn2c(=O)c(C(=O)NC3CCCCC3)c(O)nc12,0,0.38384163,6137 -194715,O=C(NCCN1CCOCC1)c1c(O)nc2ccccn2c1=O,0,0.21915027,14506 -194739,Cc1cccc2c1-c1sc(C(=O)NCCCN3CCC(C)CC3)cc1CO2,1,0.4872502,3438 -194747,CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1,0,0.1228276,21514 -194754,CCCN(CCC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.25127283,12246 -194762,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.16177426,18853 -194767,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.15442896,19434 -194769,COc1ccccc1N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1,0,0.5297128,2645 -194783,CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21,0,0.46946546,3832 -194788,CCN(C(=O)Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.14554542,20048 -194807,Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.3745064,6466 -194812,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.11281833,22058 -194813,CCCN(CCC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.19944179,15941 -194823,O=C(NCc1ccc(Cl)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.17349896,17954 -194828,COc1ccc(CNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.16476138,18589 -194849,O=C(NCCCN1CCCCC1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.13219915,20939 -194861,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12560399,21355 -194864,CCN1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCCCC2)CC1,0,0.051102825,23715 -194874,CCc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.23372528,13455 -194877,Cc1cccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.116275094,21884 -194894,COc1ccccc1-c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)[nH]n1,0,0.4937332,3295 -194910,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCCC(C)C3)n2n1,0,0.11846691,21764 -194926,Cc1ccc(CN2CCSc3ccc(C(=O)NCC4CCCO4)cc32)cc1,0,0.17381123,17923 -194927,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccccc3F)ccc21,0,0.07235228,23500 -194933,COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c1,0,0.40324473,5554 -194945,CCOC(=O)C1CCN(C(=O)CCC(=O)NNc2nc3ccccc3c3nc(C)nn23)CC1,0,0.18786906,16826 -194977,O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccccc3F)=NO2)CC1,0,0.1809312,17367 -194993,COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)cc1,0,0.4393189,4585 -195002,O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2,0,0.18303493,17196 -195017,COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.094659515,22895 -195024,O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.14901166,19804 -195046,Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1C,0,0.120897524,21630 -195069,O=C(Nc1ccc(Br)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCOCC1)C3C(=O)NC1CCCCC1,0,0.16932854,18239 -195085,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.27703017,10728 -195098,Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C,0,0.212047,15004 -195124,CC1CCN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1,0,0.22398035,14144 -195126,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1,0,0.19062522,16593 -195150,Cc1sc2ncn(CC(=O)NCCCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C,0,0.18673563,16930 -195154,CCCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.08571248,23175 -195168,Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1,0,0.1119264,22111 -195174,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20799483,15324 -195187,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC,0,0.1063577,22390 -195192,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1c(Cl)cccc1Cl,0,0.22704083,13913 -195204,COc1ccc(NC(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.120139815,21674 -195211,O=C(CNS(=O)(=O)c1cccs1)N1CCCCC1,0,0.2228323,14229 -195235,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1OC,0,0.15725367,19219 -195238,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1Cl,0,0.06730438,23571 -195246,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2C)C4C(=O)NC2CCCC(C)C2C)cc1,0,0.55301875,2287 -195247,O=C(Nc1cc(Cl)cc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCOCC1)C3C(=O)NC1CCCCC1,0,0.17847227,17547 -195252,O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(c2ccccc2)CC1,0,0.22896582,13765 -195253,CCn1cc(C(=O)OCC(=O)Nc2cccc(C)c2)c(=O)c2ccc(C)nc21,0,0.23746939,13175 -195272,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.13911192,20501 -195292,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC2)C4C(=O)NC2CCCC(C)C2C)c1,0,0.5291138,2657 -195317,CC(NC(=O)CCNS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.20807672,15320 -195334,CCC1CCCCN1CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.14685589,19962 -195336,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.18912101,16717 -195341,CC(NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)c1ccccc1,0,0.20377417,15613 -195346,CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.1583384,19112 -195349,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)c1,0,0.1515258,19638 -195369,CCc1ccccc1NC(=O)c1cc(-c2cccs2)on1,0,0.4523064,4256 -195373,O=C(Nc1cccc(Cl)c1)c1cc(-c2ccco2)on1,0,0.39262685,5885 -195377,O=C(Nc1cccnc1Cl)c1cc(-c2ccccc2O)on1,0,0.60673106,1575 -195399,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.28155023,10484 -195402,CCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.14630672,20000 -195405,COc1ccccc1NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.21300307,14951 -195407,CCCN(CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.1856932,16998 -195413,CN(C(=O)c1cc(-c2ccc3c(c2)OCO3)on1)c1ccccc1,0,0.5732986,2002 -195420,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCC1,0,0.2733476,10944 -195447,CCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)c1,0,0.16538456,18534 -195463,CCOc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.26328427,11537 -195482,Cn1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)n1,0,0.6425102,1190 -195486,C/C(=N\NC(=O)CNC(=O)c1ccccc1Br)c1ccco1,0,0.15762272,19182 -195528,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.23853093,13089 -195534,CCOc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C,0,0.18930714,16706 -195537,COc1cc(NC(=O)c2oc3ccccc3c2C)ccc1NC(=O)c1ccco1,0,0.48688748,3445 -195543,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1,0,0.3435888,7594 -195545,COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1OC,0,0.11069814,22176 -195554,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C,0,0.24864212,12442 -195561,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.19661528,16126 -195575,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.20893429,15243 -195584,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)cc1,0,0.2520861,12207 -195603,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)no2)cc1,0,0.40675092,5442 -195607,Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.45416847,4192 -195609,COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1,0,0.29806328,9596 -195610,COc1ccccc1-c1cc(C(=O)Nc2cccnc2Cl)no1,0,0.58317626,1870 -195614,COc1ccc(-c2cc(C(=O)NC3CCCCC3)no2)cc1OC,0,0.4103306,5353 -195617,COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)c1,0,0.2354266,13331 -195622,O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.24328808,12790 -195627,CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2CC1C,0,0.16425331,18637 -195671,O=C1CCCN2N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)SC2=N1,0,0.22086957,14377 -195682,CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.4291015,4863 -195712,CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.9401628,31 -195730,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccccc3)c(C)nc2s1,0,0.27287427,10977 -195740,CNc1c(NS(=O)(=O)c2ccc(Br)cc2)c(=O)oc2ccccc12,0,0.5193808,2802 -195760,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.12514429,21385 -195761,CN(C)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.3527049,7228 -195786,CNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12,0,0.49673358,3230 -195812,CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.8065196,252 -195837,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nncs1,0,0.22836956,13804 -195842,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)o1,0,0.5123638,2936 -195846,Cc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-],0,0.1457219,20030 -195850,CCOC(=O)C1CCC/C1=N\NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1,0,0.17727928,17649 -195851,Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.5269082,2688 -195855,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CN1CCCC1,0,0.43216172,4789 -195857,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br,0,0.5113617,2958 -195879,COc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)cc1,0,0.34686103,7455 -195889,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3F)cc21,0,0.35194683,7259 -195895,CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC)cc1OCC,0,0.3224325,8461 -195896,COc1cccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1,0,0.2777599,10697 -195918,CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09845508,22737 -195927,Cc1nn(C)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.13242194,20923 -195933,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.30603835,9181 -195957,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCCC3)o2)cc(OC)c1OC,0,0.13964494,20467 -195973,Cc1cc(Br)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1,0,0.6339656,1281 -195981,CCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccccc21,0,0.5195347,2799 -195983,CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(C)cc21,0,0.57098246,2028 -195985,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CN1CCCCCC1,0,0.43216172,4790 -196018,Cc1nc2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2[nH]1,0,0.7998315,264 -196023,O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.1469612,19953 -196039,COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc(OC)c1OC,0,0.18195763,17291 -196042,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.19309995,16385 -196046,Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1,0,0.35306725,7213 -196071,Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[N+](=O)[O-],0,0.43121898,4819 -196089,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1C,0,0.1920079,16491 -196093,CCOc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1,0,0.38921767,5962 -196097,COc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1,0,0.5107777,2970 -196100,CC1CN(c2nc3ccccc3nc2SCC(=O)Nc2cccc(C(F)(F)F)c2)CC(C)O1,0,0.30120978,9423 -196107,CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(C)cc1,0,0.44534644,4415 -196110,CN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,1,0.25339094,12121 -196137,CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCCC3)cc21,0,0.5939633,1737 -196144,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1,0,0.24820976,12468 -196156,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2cc1OC,0,0.1234453,21488 -196166,COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)cc3C)c2cc1OC,0,0.13929763,20493 -196172,CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2nc1CC,0,0.6083355,1561 -196177,CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc12,0,0.20274338,15712 -196213,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCC(C(N)=O)CC4)cc1c32,0,0.1388674,20513 -196232,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1,0,0.20554087,15496 -196261,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.27408275,10895 -196272,Cc1nn(Cc2noc(C(=O)NCC3CCCO3)n2)c(C)c1Br,0,0.18894087,16732 -196279,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)C(=O)CO2,0,0.12554021,21359 -196303,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cccs2)o1,0,0.5371903,2521 -196304,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)c(C)n(C)c1C,0,0.24624261,12602 -196313,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)c(=O)c2cc1OCC,0,0.31638023,8722 -196317,COc1ccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1,0,0.109289564,22253 -196331,Cc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C,0,0.21869883,14541 -196338,COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C,0,0.24404919,12737 -196373,CN(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1,0,0.2705226,11122 -196378,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1OC,0,0.2815986,10480 -196404,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.28721198,10175 -196408,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)nc(C)c3c2C)cc1,0,0.23111634,13604 -196411,Cc1ccc(-n2nc3c(=O)n(CC(=O)NC4CCCCCC4)nc(C)c3c2C)cc1,0,0.17429963,17883 -196430,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1F,0,0.34526068,7524 -196444,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccn4)cc3C2=O)c1,0,0.30518967,9220 -196453,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F,0,0.10690108,22363 -196485,CN(C(=O)c1cccs1)C1(C)CCS(=O)(=O)C1,0,0.18225944,17265 -196494,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2C2CC2)cc1,0,0.17148969,18097 -196502,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NC4CCC(C)CC4)nc(C)c3c2C)cc1,0,0.11447743,21972 -196541,COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1,0,0.16419645,18643 -196552,O=C(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.19220835,16473 -196559,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)c1,0,0.18212056,17274 -196562,O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.14125657,20354 -196563,O=C(CCN1N=C(c2ccccc2)CCC1=O)NCCCN1CCOCC1,0,0.0753656,23446 -196578,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)N4CCCCC4)nc(C)c3c2C)cc1,0,0.23385717,13445 -196580,COc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC,0,0.129679,21112 -196590,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.26966253,11167 -196596,CCOc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OCC,0,0.16223688,18813 -196621,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN(C)Cc2ccccc2)o1,0,0.29894418,9556 -196624,O=C1Nc2cc(C(=O)NCC3CCCO3)ccc2S/C1=C/c1ccccc1F,0,0.47912616,3602 -196631,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21985477,14459 -196650,Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.103985965,22516 -196652,CCOc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.247402,12527 -196660,Cc1ccc(CCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,0,0.15946095,19032 -196663,Cc1ccc(C2=NN(CCC(=O)NCCCN3CCOCC3)C(=O)CC2)cc1,0,0.082938075,23264 -196667,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1,0,0.27045476,11124 -196686,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)CC1,0,0.16051309,18962 -196687,CCN1CCN(c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.3030052,9337 -196699,Cc1nn(CCC(=O)NCCc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.1316902,20979 -196710,CCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.09967418,22696 -196711,Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.28920314,10060 -196712,COc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1,0,0.19741684,16072 -196740,CC1CCN(CCCNC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.19464795,16279 -196744,CCC1Oc2ccccc2N(CC(=O)NC2CCCCC2C)C1=O,0,0.18337849,17175 -196747,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1,0,0.1743004,17882 -196749,Cc1cc(C)n2nc(SCC(=O)NC3CCCCC3)nc2n1,0,0.1348337,20781 -196754,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1,0,0.24069257,12955 -196760,CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.16192387,18840 -196768,COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c1,0,0.15769027,19173 -196772,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3CC)C2)CC1,0,0.16813065,18327 -196777,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1,0,0.15720214,19223 -196787,COc1ccccc1CN1CC(C(=O)NCCc2ccc(Cl)cc2)CC1=O,0,0.19895126,15966 -196790,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)C1=O,0,0.20556256,15493 -196792,COc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1,0,0.6255146,1376 -196806,COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.10900915,22273 -196815,COc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.27065563,11118 -196840,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1,0,0.18667959,16934 -196850,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1,0,0.2764098,10766 -196857,CC1CCC(NC(=O)CNC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)CC1,0,0.11403783,21995 -196870,COCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O,0,0.08733224,23133 -196875,CCOc1ccc(CNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.3275726,8242 -196876,Cc1nn(CC(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.16248937,18794 -196879,CC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(Br)cc3)cc2CC1C,0,0.14366871,20180 -196880,COc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20275597,15707 -196894,CCOC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10397535,22517 -196914,O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.16713269,18408 -196921,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.0920006,22980 -196925,CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O,0,0.05380576,23698 -196928,COCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O,0,0.26023027,11703 -196938,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1F,0,0.1895724,16674 -196947,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1,0,0.13476954,20782 -196963,CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1,0,0.16990449,18210 -196973,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.32504496,8353 -196975,CCOc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1OCC,0,0.18386154,17141 -196999,CC(C)(C)n1nc2c(c1NC(=O)c1c(F)cccc1F)CS(=O)(=O)C2,0,0.31937823,8598 -197002,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)c(C)c1,0,0.35871446,7023 -197019,COc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.21439055,14853 -197026,CCn1cc(S(=O)(=O)Nc2cccnc2)cn1,0,0.17883007,17531 -197036,COCCN(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.14509448,20079 -197039,Cc1ccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.17515263,17813 -197040,COc1cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc(OC)c1OC,0,0.33810756,7810 -197046,COc1ccccc1N1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.2709559,11098 -197061,COc1ccccc1N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.24061757,12964 -197064,COC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.30111063,9427 -197070,CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(C)C)C2,0,0.5608472,2167 -197086,Cc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1,0,0.3371365,7841 -197093,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.20655622,15423 -197095,COc1ccc(OC)c(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.11603105,21891 -197106,CC(CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1,0,0.13754264,20590 -197122,CC(C)N(Cc1ccccc1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.18096472,17363 -197129,Cc1cccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CS(=O)(=O)C3)c1C,0,0.4038301,5531 -197142,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c(C)c1,0,0.25434786,12057 -197159,Cc1nc(-c2cccc(NC(=O)c3ccco3)c2)cs1,0,0.22480294,14081 -197162,COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.24742754,12525 -197163,CC1CC(C)CN(CCCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.19260372,16442 -197168,CCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,0,0.4623775,3999 -197183,Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)N1CCCCC1,0,0.22021793,14428 -197195,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccc(Br)cc2)c1,0,0.21431705,14864 -197198,Cc1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1Cl,0,0.2841314,10347 -197201,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1,0,0.17759219,17618 -197202,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1,0,0.08769808,23117 -197212,COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1,0,0.10343263,22535 -197220,Cc1ccc(C(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCCC1,0,0.12784651,21236 -197230,O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCOCC1,0,0.13805307,20562 -197246,CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.20954606,15200 -197247,O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccc(F)cc1,0,0.15660343,19270 -197256,CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.12798569,21222 -197261,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1,0,0.12669909,21296 -197274,O=C(CSc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.24626872,12599 -197280,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1C,0,0.5231695,2740 -197283,O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.43609658,4676 -197317,O=S(=O)(NCc1nc(-c2ccccc2)no1)c1ccc(F)cc1,0,0.20086013,15851 -197327,Cc1cc(=O)oc2c(C)c(OC(=O)c3ccco3)ccc12,0,0.45967993,4054 -197350,N/C(=N\OC(=O)C1CCCCC1)c1cccc(Br)c1,0,0.18463416,17081 -197358,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1F,0,0.20197047,15767 -197363,COc1ccc(NC(=S)NNC(=O)c2ccco2)c(OC)c1,0,0.30007985,9493 -197368,COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1,0,0.26354617,11525 -197369,CCc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.26724052,11311 -197371,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC1CC2CCC1C2,0,0.13992411,20447 -197381,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1,0,0.21497093,14815 -197382,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1OC,0,0.09209478,22975 -197383,COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1,0,0.22211005,14285 -197386,CN(C(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1,0,0.3023399,9369 -197388,O=C(C1CCCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C1)N1CCCC1,0,0.19885369,15974 -197391,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,0,0.47743884,3642 -197415,O=C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1,0,0.447813,4342 -197417,Cc1cc(NC(=O)NC(=O)c2ccccc2)no1,0,0.20248733,15730 -197428,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1,0,0.21933043,14491 -197437,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCCC1,0,0.23608676,13278 -197458,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(N2CCOCC2)cc1,0,0.17447576,17869 -197482,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.18181376,17310 -197495,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.27152744,11062 -197515,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.08466475,23216 -197524,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.3278733,8231 -197530,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4ccco4)C3)cc2)c1,0,0.38018665,6271 -197531,COc1cccc(NC(=O)CCC2CCN(C(=O)c3cncs3)CC2)c1,0,0.19890475,15968 -197538,CSc1ccccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1,0,0.24164434,12897 -197540,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1,0,0.13553838,20732 -197559,COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1,0,0.19766572,16053 -197568,CSc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.15186629,19610 -197580,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)on1,0,0.08965825,23063 -197606,CCCOC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.12548077,21366 -197636,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1,0,0.13713636,20623 -197642,COc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)c(Cl)c1,0,0.4610229,4028 -197651,C=CCCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.10329443,22543 -197672,Cc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.35047618,7308 -197686,COc1cccc(OCc2cc(C(=O)NC3CCOCC3)no2)c1,0,0.2859734,10249 -197703,CC(C)(Oc1ccc(Br)cc1Cl)C(=O)Nc1ccon1,0,0.14251696,20262 -197712,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1,0,0.16534427,18540 -197720,COCC1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1,0,0.18873265,16752 -197742,COc1cccc(CN2CC(C(=O)NCc3cnn(C)c3)CCC2=O)c1,0,0.09718806,22799 -197749,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.072584435,23493 -197753,COc1cccc(O)c1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1,0,0.36253327,6877 -197757,O=C(c1ccco1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.1562803,19293 -197759,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)cc1,0,0.30547583,9209 -197774,CCCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.10077096,22664 -197786,CC(=O)c1cccc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)c1,1,0.31619626,8729 -197787,Cn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.17203595,18051 -197788,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1,0,0.2054664,15502 -197810,Cc1cccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)n1,0,0.16828336,18316 -197811,CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.41590452,5193 -197813,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2F)CC1,0,0.10809421,22318 -197819,O=C1CCC(C(=O)N2CCOCC2)CN1Cc1ccc(Cl)cc1,0,0.14392394,20152 -197820,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cnn(C(C)C)c4)C3)ccc2c1,0,0.34382793,7580 -197846,O=C(NCCCn1cccn1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.114703946,21958 -197851,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.18850018,16765 -197869,CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.1729521,17985 -197880,NCCc1ccccc1,0,0.29090595,9957 -197886,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.1829503,17201 -197890,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1OC,0,0.1951433,16245 -197900,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.32393765,8400 -197913,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.10067909,22671 -197917,Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1,0,0.102291025,22590 -197932,O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.12028322,21668 -197938,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)cc1,0,0.18697742,16913 -197942,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.18095474,17365 -197964,CCc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1,0,0.47181168,3771 -197967,Cc1nn(CC(=O)NCCN2CCOCC2)c(=O)c2cc3sccc3n12,0,0.1433613,20207 -197975,COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C)c1,0,0.27667925,10752 -197996,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)c1C,0,0.21085,15096 -198007,COc1ccc(CCN2CC(C(=O)NCCCn3nc(C)cc3C)CCC2=O)cc1,0,0.14502065,20084 -198009,Cc1ccccc1CNC(=O)C1CCC(=O)N(C2CC2)C1,0,0.1044504,22492 -198018,COCCN1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1,0,0.2748844,10857 -198025,O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1ccnc(Cl)c1,0,0.13676219,20652 -198033,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1,0,0.24399175,12740 -198037,COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC,0,0.48370838,3504 -198041,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1)C1CCOC1,0,0.14382905,20162 -198045,CC(c1nccs1)N(C)C(=O)c1cn(Cc2cccc3ccccc23)nn1,0,0.31721768,8689 -198061,CCn1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cn1,0,0.3853637,6099 -198063,COc1ccc(CCCNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.12004346,21681 -198084,O=C1CCC(C(=O)N(CCO)Cc2ccccc2)CN1CC1CCCCC1,0,0.13353504,20857 -198120,COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccco3)C2)cc1,0,0.3514339,7274 -198125,COc1ccccc1OCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.11569189,21904 -198129,CC1(C)CC(=O)C=C(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1,0,0.46898976,3841 -198132,COc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.09784048,22773 -198133,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CSc1ccncc1,0,0.2390124,13063 -198138,CC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1,0,0.24086967,12944 -198145,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)o2)CC1)c1ccccc1,0,0.21931864,14493 -198149,CC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.34412825,7569 -198161,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1,0,0.14319173,20221 -198185,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnn3C)C2)CC1,0,0.16770513,18363 -198200,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccc(Oc3ccccc3)c2)o1,0,0.21097119,15087 -198207,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.18104917,17358 -198224,COCCOC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.07711286,23400 -198227,CN(C)C1CCN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)C1,0,0.114795215,21954 -198230,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1,0,0.15159121,19630 -198234,CSc1ccccc1OCc1cc(C(=O)N(C)CC2COCCO2)no1,0,0.24500813,12675 -198243,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(C)Cc2ccccc2F)CC1,0,0.20740554,15376 -198270,Cc1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc(C)c1O,0,0.544351,2409 -198286,COc1cc(C(=O)N2CCN(C)C(C)C2)ccc1OC1CCN(C(C)=O)CC1,0,0.10412258,22506 -198291,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.22277908,14237 -198310,COc1ccc(CCNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)cc1,0,0.107731044,22330 -198312,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1,0,0.11307479,22039 -198313,Cc1cnc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cn1,0,0.17968072,17470 -198335,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCCC3=O)C2)cc1,0,0.14148794,20335 -198337,Cc1cccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n1,0,0.45157596,4273 -198354,Cc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)o1,0,0.4704325,3806 -198355,CC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.15700299,19236 -198364,CC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.1746947,17851 -198366,COc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1,0,0.24206601,12860 -198373,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2c(F)ccc(F)c2F)C1,0,0.112873234,22053 -198375,Cc1cc(Cl)c2oc(C(=O)N3CCCCC3CCN3CCCC3=O)c(C)c2c1,0,0.36802712,6700 -198380,COc1ccc(CCN2CC(C(=O)N(C)Cc3c(C)n[nH]c3C)CCC2=O)cc1,0,0.11444363,21973 -198404,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCN(C2CCCCC2)CC1,0,0.21135056,15053 -198405,CCC(NC(=O)c1cc(COc2ccc(F)c(F)c2)on1)c1ccncc1,0,0.38640577,6063 -198407,O=C(Nc1cccc(-n2cccn2)c1)C1CCCN(Cc2ccc(C#CCCO)cc2)C1,0,0.32242268,8462 -198414,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)sc1C,0,0.11186099,22117 -198416,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccccc2SC)on1,0,0.1994672,15936 -198418,CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)c(C)n1,0,0.44298497,4493 -198419,O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.15948355,19029 -198425,Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)s1,0,0.3737588,6494 -198436,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cnn(C)c2)cc1,0,0.14604415,20009 -198438,CCc1csc(CCNC(=O)C2CCC(=O)N(CCOC)C2)n1,0,0.102802575,22566 -198458,O=C(NCCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CC2)C1,0,0.11908545,21736 -198471,CCn1ccnc1CNC(=O)c1ccc2oc(C(C)C)nc2c1,0,0.21859057,14548 -198481,Cc1ccc(CN2CCC(CNS(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1,0,0.46567097,3915 -198491,CCn1c(C)c(C)c2cc(C(=O)N3CCCC3)ccc21,0,0.29511234,9740 -198521,CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1,0,0.166543,18458 -198523,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCc1ccccc1F,0,0.099386886,22706 -198528,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1F,0,0.117044754,21843 -198529,CCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.10885696,22283 -198534,Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2)CC1,0,0.46047512,4041 -198540,CCCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.23733926,13184 -198543,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc21,0,0.3418732,7666 -198553,CCOc1ccccc1CNS(=O)(=O)c1cnc[nH]1,0,0.14247462,20267 -198566,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1,0,0.54574156,2389 -198570,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1ccco1,0,0.22436973,14110 -198579,Cc1[nH]c(C)c(S(=O)(=O)N2c3ccccc3CC2C)c1C(=O)N1CCCCC1,0,0.42502812,4960 -198580,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.24784118,12497 -198593,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)n1C,0,0.16378643,18685 -198599,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c[nH]1,0,0.25102904,12263 -198606,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(SC)cc2)c[nH]1,0,0.26290965,11564 -198619,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCN1CCN(c2cc(Cl)ccc2C)CC1,0,0.4960589,3251 -198631,CCn1c(=O)c(CCC(=O)N2CCN(c3ccccn3)CC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.14168791,20324 -198633,O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2ccccc2)CC1,0,0.5285207,2670 -198634,COc1ccccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1,0,0.74301076,523 -198654,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)CC1,0,0.1694324,18231 -198660,COc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1,0,0.26559207,11413 -198666,CCCCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.09345659,22927 -198675,CCOC(=O)c1c(S(=O)(=O)NCCc2ccco2)c(C)n(C)c1C,0,0.21636021,14699 -198678,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)c1,0,0.27523485,10837 -198682,Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.07277145,23489 -198694,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1,0,0.44416657,4448 -198699,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(C)n1C,0,0.26436278,11486 -198702,Cc1c(Cl)cccc1NS(=O)(=O)c1c(C(=O)N2CCOCC2)c(C)n(C)c1C,0,0.22784147,13855 -198718,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2Cl)c1C(=O)N1CCCC1,0,0.303659,9294 -198752,COc1cccc(C(CC(=O)O)NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)O3)c1,0,0.13553107,20735 -198782,O=C(CCn1cccn1)Nc1ccc(-c2ccno2)cc1,0,0.18190928,17299 -198784,Cc1cccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)c1,0,0.33580926,7897 -198806,CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.2389717,13069 -198808,O=C(Nc1nnc2n1CCS2)c1ccco1,0,0.14952962,19771 -198845,Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.11295754,22050 -198847,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,0,0.22863589,13789 -198879,Cc1ccn(CCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.27697575,10731 -198880,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(F)cc2)c1C(=O)N1CCCC1,0,0.24233091,12849 -198886,CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.17529559,17803 -198904,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3ccc(OC(C)C)cc3)c2)on1,0,0.6211897,1422 -198905,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1,1,0.31196502,8907 -198917,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.18404342,17128 -198920,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)nc1,0,0.23687442,13213 -198921,CCN(C(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)c1ccccc1,0,0.11871797,21752 -198924,Cn1cnc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1,0,0.30551624,9205 -198943,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3cc(C)no3)s2)C1,0,0.31584895,8741 -198948,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1,0,0.5076917,3016 -198968,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.26915818,11192 -198971,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.23747821,13169 -198976,COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.30789503,9094 -198978,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1F,0,0.23380893,13449 -198979,CCOc1ccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1,0,0.27269432,10986 -198987,CCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O,0,0.11411048,21989 -199004,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3ccccn3)c2)on1,0,0.68465,832 -199005,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.13582796,20718 -199008,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCN1CCC(C)CC1,0,0.35750392,7070 -199010,CC(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.11496343,21946 -199024,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O,0,0.22451858,14099 -199035,CCC(C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.070699945,23530 -199053,COc1ccc(NC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1Cl,0,0.16935846,18237 -199057,CCCNC(=O)c1cc(Cl)c(NC(=O)C2=CSCCO2)cc1OC,0,0.20515044,15526 -199060,CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.172083,18046 -199072,CCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O,0,0.11411048,21990 -199091,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccccc2Br)CC1,0,0.25728446,11876 -199094,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1,0,0.3251577,8346 -199100,Cc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.21932253,14492 -199109,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)o1,0,0.1474128,19921 -199116,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.14005491,20436 -199120,Cc1ccc(-n2nnnc2CNC(=O)c2ccc(Br)o2)cc1C,0,0.18106131,17357 -199127,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Br)c1,0,0.22106358,14361 -199135,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc(=O)c2ccccc2o1,0,0.16403343,18655 -199140,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.16444048,18614 -199141,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.15876795,19082 -199145,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.21579996,14751 -199146,COc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.1713007,18109 -199160,CC(=O)c1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.12128528,21607 -199165,O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1,0,0.18272012,17226 -199168,O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.12632579,21318 -199179,Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.25856605,11809 -199202,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1,0,0.34737405,7439 -199211,Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCOc2ccccc21,0,0.66899335,962 -199214,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2C,0,0.27456313,10874 -199220,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccccc2F)CC1,0,0.22451068,14100 -199233,COc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1OC,0,0.22174926,14312 -199242,Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1,0,0.1156458,21910 -199267,Cc1cc(C(=O)N(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(C)o1,0,0.23685306,13217 -199272,CCC(NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1,0,0.50219405,3117 -199279,Cc1occc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.21981241,14461 -199290,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.9661999,11 -199292,COC(=O)CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.11538691,21928 -199295,COc1ccccc1CN1CC(C(=O)NCc2cccc(C)n2)CCC1=O,0,0.14952229,19772 -199297,O=C(NCc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.10312214,22554 -199318,Cn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1,0,0.32740808,8246 -199328,COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F,0,0.37711525,6370 -199333,Cc1ccc2c(C)c(C(=O)N3CCCC(C(N)=O)C3)oc2c1C,0,0.2831877,10397 -199344,COc1cccc(OCc2cc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)no2)c1,0,0.21563853,14763 -199346,CCC(NC(=O)c1cc(COc2ccc(C)nc2)on1)c1ccc(C)cc1,0,0.4725117,3750 -199350,CCCOC1CCCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)C1,0,0.12924457,21139 -199351,Cc1nonc1C1CCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.23828495,13106 -199359,O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.057976265,23673 -199361,COc1cccc(CN2CC(C(=O)N(C)CCCC3CCCC3)CCC2=O)c1,0,0.120098054,21677 -199363,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CN1CCCC1=O,0,0.19800718,16030 -199368,COc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1C,0,0.46576312,3913 -199378,COc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(C)oc3C)C2)CC1,0,0.44062883,4554 -199380,CN(Cc1ccccc1Cl)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.07564895,23435 -199398,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)no1,0,0.22807446,13825 -199399,Cc1cccc(C)c1OCc1cc(C(=O)N(C)CCc2ccccn2)no1,0,0.3303795,8121 -199423,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.0916529,22995 -199427,Cc1nc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)nc2c1CCC2,0,0.11518441,21937 -199443,COc1ccccc1C(=O)C1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1,0,0.22298561,14212 -199464,COc1ccc(CCN2CC(C(=O)NCc3cc(C(C)C)no3)CCC2=O)cc1,0,0.12937328,21131 -199468,CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c1,0,0.42126924,5058 -199477,CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1,0,0.29472318,9761 -199487,O=C(NC1CCCCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.14737299,19927 -199501,O=C(c1ccc(OC2CCN(Cc3ccccc3O)CC2)cc1)N1CCCCC1,0,0.26660538,11339 -199520,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCCC1CCCO,0,0.18695433,16915 -199522,CCCN(CC1CCCO1)C(=O)c1cc(COc2cccc(OC)c2)on1,0,0.2759039,10800 -199531,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)C3CCOC3)CC2)cc1,0,0.16382669,18677 -199535,CC(C)CCN1CCNC(=O)C1CC(=O)NCCCN1CCOCC1,0,0.083000876,23262 -199545,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1,0,0.14351104,20195 -199548,O=C(c1cc(COc2ccccc2)on1)N1CCCC(OCc2cccnc2)C1,0,0.14372124,20175 -199597,C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1,0,0.09167073,22993 -199608,CCOc1ccccc1CNC(=O)c1ccc2c(c1)N(CC)CCS2,0,0.09580258,22844 -199613,CCN1CCSc2ccc(C(=O)NCc3ccccc3C)cc21,0,0.17467512,17854 -199617,CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,0,0.16864829,18288 -199620,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1cccc(Cl)c1,0,0.19160686,16514 -199626,CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc2S1(=O)=O,0,0.13250092,20917 -199635,CCc1ccccc1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4060751,5471 -199639,CN(CCc1ccccn1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.28056854,10537 -199651,O=C1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CN1CC1CCCCC1,0,0.14886153,19811 -199689,CC1CC(=O)N(CC(=O)Nc2cccc(F)c2)c2ccccc2S1(=O)=O,0,0.112009235,22104 -199724,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C)CC2)s1,0,0.23752584,13163 -199729,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cncc(Br)c1,0,0.3009079,9442 -199746,COc1ccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c(C)c1,0,0.19275238,16424 -199754,O=C(NCCCC1CCCC1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.08829944,23105 -199756,CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCCC(C(=O)CC(C)C)C3)o2)s1,0,0.14287591,20244 -199768,O=C1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CN1CCCN1CCOCC1,0,0.2080872,15319 -199772,COc1ccc(OC)c(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1,0,0.244926,12686 -199773,CCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n(C)n1,0,0.16637239,18473 -199780,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.2885059,10104 -199792,CCOc1ccccc1-c1nc(CN2CCC(C(=O)N3CCOCC3)CC2)c(C)o1,0,0.123657934,21477 -199797,Cc1oncc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.12321018,21502 -199808,Cc1cc(C)nc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.17049336,18171 -199818,O=C(NCCCc1ccccc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.13154323,20988 -199839,Cc1nn(CC(=O)N2CCCC2)c(=O)c2cc3cc(F)ccc3n12,0,0.11924695,21732 -199841,COc1ccc(NC(=O)NNC(=O)c2cc3occc3n2C)c(OC)c1,0,0.29698068,9652 -199845,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1cccc(OCCO)c1,0,0.2893735,10046 -199854,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1,1,0.20043908,15878 -199858,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3cc(C)no3)no2)cc1,0,0.41159555,5329 -199869,Cc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2nccn12,0,0.19040771,16613 -199875,O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.06982606,23542 -199877,COCC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.1876845,16843 -199878,CCOC(=O)CC1(NC(=O)c2cc(COc3cncc(Cl)c3)on2)CCCCC1,0,0.17011881,18195 -199904,NC(=O)C1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1,0,0.14712289,19941 -199906,CN(C)C1(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CCCCC1,0,0.15680015,19254 -199907,CN(Cc1ccn[nH]1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.08310605,23259 -199916,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCN1CCOCC1,0,0.29777202,9612 -199944,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21,0,0.31037378,8981 -199948,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21,0,0.28901798,10072 -199954,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.275929,10797 -199955,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn[nH]c2)C1,0,0.13545358,20743 -199957,CC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.1565002,19280 -199965,CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.52163297,2760 -199969,COc1ccc(CCNC(=O)CCCn2ncn3c(cc4occc43)c2=O)c(OC)c1,0,0.12004951,21680 -199976,Cc1ccc2oc(C(=O)N(C)Cc3cnccn3)c(C)c2c1,0,0.39137077,5914 -199981,COc1ccc(CCN2CC(C(=O)NCc3c(C)n[nH]c3C)CCC2=O)cc1,0,0.15918602,19053 -199991,CCCn1cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(C)n1,0,0.22796682,13836 -200000,Cc1ccccc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.17835243,17554 -200012,CSc1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.106177956,22401 -200037,CCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.16648869,18462 -200039,Cc1ccc(C)c(OCc2cc(C(=O)N3CC[C@H](O)C3)no2)c1,0,0.3430978,7618 -200046,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(CC(C)C)[nH]n2)C1,0,0.23883453,13073 -200058,COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1,0,0.114022106,21997 -200059,COCCN1CCN(C(=O)c2cc(COc3cc(C)ccc3C)on2)CC1,0,0.3200153,8569 -200066,COc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4OC)CC3)C2)c(OC)n1,0,0.39762467,5739 -200110,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4)C3)sc2n1,0,0.21688005,14663 -200117,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)sc2n1,0,0.14215358,20287 -200168,CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3occc3n12,0,0.19274274,16425 -200175,CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(C(C)=O)c4)CC3)sc2n1,0,0.22370146,14160 -200184,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1,0,0.3333881,7998 -200186,CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1F,0,0.23563278,13309 -200190,CCCN1CCN(CCCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1,0,0.5246783,2717 -200192,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1,0,0.19163372,16507 -200196,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1cccc(Cl)c1,0,0.3314845,8081 -200197,Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)CCc1ccccc1,0,0.25339833,12120 -200227,Cc1ccc2c(CC(=O)NC3CCS(=O)(=O)C3)coc2c1C,0,0.09227012,22969 -200230,Cc1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)C2CCS(=O)(=O)C2)o1,0,0.17960443,17475 -200247,Nc1ncc(Br)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.41823974,5139 -200251,CCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.17254707,18018 -200268,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.3001317,9491 -200274,CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.17256251,18015 -200292,CCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1,0,0.32712492,8258 -200311,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)c1,0,0.20855047,15279 -200323,O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccc(Cl)cc2)CC1,0,0.36735234,6723 -200349,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)ncn3n2)cc1,0,0.31823674,8643 -200351,CCC(C(=O)NCCCN1CC(C)CC(C)C1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.26319784,11542 -200352,COc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1,0,0.16100694,18918 -200357,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(C)cc4)ncn3n2)cc1,0,0.39386442,5858 -200370,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)oc2C)c1,0,0.5493459,2346 -200375,COc1ccc(OCc2cc(C(=O)NC(C)Cc3ccccn3)no2)c(Cl)c1,0,0.48936942,3384 -200389,COc1ccc2[nH]c(=O)c(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)cc2c1,0,0.6866696,820 -200391,CC(C)c1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.19456755,16287 -200430,COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)n2)cc1,0,0.17784728,17594 -200442,O=C(NC1CCCCC1)C1CCC(=O)N(C2CC2)C1,0,0.1306886,21049 -200449,Cc1c(C(=O)NC2CCOC2)oc2c(F)cccc12,0,0.347745,7424 -200467,CCOC(=O)c1c(S(=O)(=O)N(C)Cc2ccccc2)c(C)n(C)c1C,0,0.28566605,10267 -200499,COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1,0,0.18479162,17066 -200502,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1)CC(C)O2,0,0.17544667,17783 -200512,CC(=O)N1CCOc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc21,0,0.21293952,14956 -200524,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccccc3)cc21,0,0.20558286,15491 -200534,Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)cc1Cl,0,0.21526645,14787 -200537,O=C(COc1ccc(F)cc1)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.13983437,20452 -200545,CCOC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2Cl)c(C)n(C)c1C,0,0.27988178,10574 -200553,O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)n[nH]1,0,0.17654756,17702 -200561,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.15939862,19040 -200585,COc1ccc(NC(=O)C2CCN(c3nc(-c4ccc(OC)cc4)no3)CC2)cc1,0,0.16763306,18368 -200598,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.12322393,21501 -200602,CCn1nc(C)c(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)c1C,0,0.33421984,7966 -200629,O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnnn2)cc1,0,0.2941906,9786 -200630,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.17680953,17685 -200636,COc1ccc(OCC(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)C(C)C)cc1,0,0.1913293,16540 -200648,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.12279673,21516 -200652,CC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccccc1,0,0.1751392,17814 -200680,Cc1ccc(S(=O)(=O)Cc2nnnn2-c2ccccc2)cc1,0,0.25788605,11847 -200692,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(F)cc2)CC1,0,0.24184403,12877 -200693,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1cccs1,0,0.32496947,8359 -200695,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1Cl,0,0.22331057,14191 -200711,COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,0,0.6727418,931 -200713,Cc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(C)c1,0,0.14975402,19758 -200732,Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1,0,0.2105259,15123 -200733,COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.16677126,18440 -200736,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1CCCCC1,0,0.22777797,13860 -200754,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccc(F)c1,0,0.12264989,21523 -200756,CC1CN(C(=O)CCC(=O)NC2CCCCC2)c2ccccc2S1,0,0.08423946,23228 -200791,CCc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.16801992,18338 -200794,COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1,0,0.24274492,12825 -200797,O=C(Nc1ccc(F)cc1)C1CCCN(c2cnccn2)C1,0,0.14467342,20109 -200809,O=c1[nH]c(C2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.11545341,21924 -200826,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)cc1,0,0.15912682,19058 -200834,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.17670481,17691 -200845,CCN1CCN(CCNC(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.28528962,10286 -200876,CC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.35782522,7058 -200897,COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.20732017,15382 -200911,COc1cc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.23391898,13442 -200938,CC(=O)Nc1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.08086728,23309 -200940,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1,0,0.10009372,22688 -200957,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1,0,0.1443112,20136 -200974,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)CC1,0,0.23081467,13629 -200983,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.18719509,16897 -200993,COc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.4178983,5147 -200994,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1,0,0.14755847,19906 -201001,COc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.3371774,7840 -201004,CCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)n1sc2ccccc2c1=O,0,0.12784821,21234 -201005,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1,0,0.20676084,15410 -201054,Cc1occc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.2536006,12107 -201089,O=C(NCCCc1ccccc1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.30096796,9437 -201095,COc1ccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)C4=C(C)OCCS4)c3)CC2)cc1,0,0.47241995,3753 -201104,CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2NC1=O,0,0.3456835,7508 -201111,CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2,0,0.2764536,10763 -201122,COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.1731604,17972 -201132,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCCN(C)Cc4ccccc4)ncc3c2c1,0,0.16312863,18739 -201134,CCOC(=O)C1CCCN(C(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)C1,0,0.12454141,21423 -201146,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cccc(C)n4)CC3)cc2CC1C,0,0.17170987,18079 -201173,Cc1ccccc1S(=O)Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)o1,0,0.5359457,2552 -201175,CC1=C(C(=O)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)SCCO1,0,0.36602697,6764 -201187,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(CC)CC4)nc(C)n3n2)cc1,0,0.2983897,9581 -201190,CSc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1,0,0.26945084,11180 -201214,COc1ccc(Br)cc1CNC(=O)Cn1nc(C)n2cccc2c1=O,0,0.19525006,16237 -201222,COc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1OC,0,0.36718437,6731 -201227,COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1,0,0.40637386,5461 -201237,CC(NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.22123756,14350 -201242,COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c(OC)c1OC,0,0.27748254,10708 -201246,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.3992496,5678 -201274,CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(OC)c3OC)CC2)c2cc(C)ccc2O1,0,0.25306138,12140 -201275,Cc1cccc(C)c1NC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.3092424,9032 -201282,CCN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(C)=O,0,0.13255982,20909 -201295,O=C(NCCN1CCOCC1)c1ccc(CS(=O)c2ccccc2Cl)o1,0,0.31553122,8756 -201315,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.29076543,9972 -201337,COc1ccc(Br)cc1CNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.21477687,14828 -201342,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3C)cc1CC2,0,0.12889987,21166 -201365,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccc(F)cc1F,0,0.13071455,21046 -201380,CC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c1,0,0.57882726,1926 -201383,CCOc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OCC,0,0.47829226,3624 -201389,O=C(CSc1nc2nccnc2c(=O)n1Cc1cccs1)Nc1ccccc1F,0,0.34175974,7671 -201409,CCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.24839564,12457 -201421,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.29193714,9904 -201431,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2,0,0.5465201,2382 -201439,COc1cccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)c1,0,0.15087312,19682 -201444,O=C(NCCc1ccccc1)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.19167782,16503 -201447,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCCC4)C3)cc2CC1C,0,0.13125464,21011 -201458,CC1Cc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2N1C(=O)C1CC1,0,0.14020672,20421 -201490,CC(=O)c1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.22973877,13700 -201492,CCN(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.26037675,11699 -201493,CCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(OC)cc1,0,0.19610368,16168 -201494,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.1963019,16151 -201503,COc1cccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1OC,0,0.19966564,15920 -201504,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.16926442,18246 -201505,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1F,0,0.2709394,11100 -201506,CCOc1ccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.23414531,13423 -201513,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCOCC1)CCO2,0,0.09254218,22960 -201520,CC1CN(C(=O)CCC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2O1,0,0.13770534,20584 -201538,Cc1c(C(=O)N2CCCCC2C)sc2nc3n(c(=O)c12)CCC3,0,0.41201723,5312 -201552,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc3n(c(=O)c12)CCC3,0,0.14757456,19905 -201558,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,0,0.42573607,4946 -201565,CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1,0,0.28739688,10163 -201569,CCC(Cc1ccccc1)NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.22114284,14358 -201580,CCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)cn1C,0,0.16632216,18478 -201605,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.25391725,12093 -201638,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.16527517,18543 -201682,COC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)c[nH]1,0,0.18171573,17317 -201690,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccccc1,0,0.15888119,19076 -201720,Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.21872815,14537 -201724,Cc1ccc(C)c(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)c1,0,0.48111758,3557 -201732,CC(=O)c1cccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)c1,0,0.29874036,9566 -201744,COc1cc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.43682113,4658 -201770,CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.15700924,19235 -201784,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)cc2CC1C,0,0.15325272,19519 -201794,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c(OC)c1,0,0.19559386,16204 -201797,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)cc2CC1C,0,0.17544071,17786 -201798,CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.22907752,13751 -201800,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)cc1,0,0.26953524,11175 -201814,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Cl,0,0.16073662,18942 -201816,Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)c1,0,0.3619161,6909 -201818,O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1ccccc1Cl,0,0.16073662,18943 -201820,CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.2095761,15197 -201822,CCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.17487355,17839 -201825,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.0848113,23209 -201833,CCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.09717815,22800 -201837,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1,0,0.19619197,16160 -201841,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1,0,0.21096122,15088 -201848,CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.2242268,14123 -201869,COc1ccc(Br)cc1CNC(=O)CCC(=O)n1nc(C)c2ccccc21,0,0.1576228,19181 -201874,CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12,0,0.26444787,11480 -201875,O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.43513775,4709 -201888,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCC(C)CC4)n3)=C2)cc1,0,0.24386656,12752 -201890,COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C,0,0.08742979,23128 -201913,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1C,0,0.33062106,8110 -201918,Cc1ccc(N(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1,0,0.4488697,4321 -201931,CCOc1ccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1OC,0,0.20928237,15221 -201946,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccccc4)CC3)ccc21,0,0.12860331,21181 -201951,CCCN1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.16392048,18668 -201957,Cc1nn(C(=O)CCC(=O)NCc2cccc(F)c2)c2ccccc12,0,0.105565004,22431 -201963,Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2C)c1,0,0.1892346,16714 -201973,O=C(Nc1ccc(Br)cc1)C1CCN(c2cnccn2)CC1,0,0.2555378,11980 -202013,COc1cccc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)c1,0,0.26147866,11635 -202035,COc1ccccc1OCC(=O)Nc1cc(C)ccc1NC(=O)c1ccco1,0,0.20187026,15776 -202072,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N(C)C1CCCCC1,0,0.38532448,6101 -202092,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccc3nccnc3c2)C1,0,0.22681908,13925 -202100,COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)o2)c1,0,0.3525566,7236 -202119,COc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc(OC)c1OC,0,0.53972995,2482 -202120,CCn1ccnc1CNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1,0,0.23836601,13099 -202122,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.09295121,22945 -202129,CCCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1C,0,0.4830072,3517 -202138,COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.14953706,19770 -202154,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cccnc1,0,0.17641053,17713 -202155,Cc1nc(CC(C)C)cc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1,0,0.34233084,7644 -202173,COc1cc(CNCc2ccccc2Cl)ccc1OCC(=O)NC1CCCCC1,0,0.29336655,9823 -202183,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2022445,15751 -202205,O=C(NCCN1CCOCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.1643928,18620 -202208,COc1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1[N+](=O)[O-],0,0.32572234,8322 -202214,O=C(c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)N1CCN(c2ccccn2)CC1,0,0.68069375,871 -202215,Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)no1,0,0.7932841,295 -202221,CN(c1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3563365,7109 -202231,CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCc3ccccn3)no2)c1,0,0.26609716,11373 -202233,O=C(CCc1ccccn1)N1CCCC(Nc2cccc(F)c2)C1,0,0.14511587,20078 -202242,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCCC1,0,0.12597674,21340 -202260,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1,0,0.17790148,17590 -202269,COc1ccccc1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O,0,0.17385173,17918 -202270,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.28685823,10194 -202283,COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.3311832,8092 -202290,Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCCCCC2)cc1,0,0.1431184,20226 -202309,CCC(NC(=O)c1cc(COc2ccc(Cl)cc2OC)on1)c1ccncc1,0,0.43588945,4683 -202322,COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1,0,0.16482294,18584 -202328,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2C1,0,0.09185878,22984 -202340,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.14985538,19752 -202342,CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.38009632,6275 -202343,Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)nc1,0,0.46965155,3825 -202351,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1,0,0.14600311,20013 -202368,CN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.2905423,9983 -202379,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1,0,0.09171094,22989 -202383,COC(CNC(=O)CCCn1nnnc1CN1CCOCC1)c1cccs1,0,0.070851356,23525 -202395,COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1OC,0,0.29648864,9681 -202404,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(C)=O)CC3)CC2)c1,0,0.20342846,15651 -202418,CC(C(=O)Nc1ccc2c(c1)OCCO2)N1Cc2ccccc2C1=O,0,0.28616008,10234 -202436,Cn1c(CCNC(=O)c2ccco2)nc2cc([N+](=O)[O-])ccc21,0,0.3271058,8260 -202438,CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.13387728,20837 -202441,Cc1cccc(-c2noc(CCC(=O)NC3CCCCC3)n2)c1,0,0.14207463,20292 -202445,COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C,0,0.45895043,4064 -202457,O=C(CNC(=O)c1ccccc1F)N/N=C\C=C\c1ccccc1,0,0.24367145,12764 -202464,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1ccc(Br)cc1,0,0.5256092,2704 -202479,O=C1CCC(C(=O)N2CCSCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.13262409,20906 -202480,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C2CCOCC2)cc1,0,0.26797882,11268 -202502,CC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.14163186,20330 -202511,CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.4210987,5062 -202529,O=C(CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCCC1,0,0.16259709,18787 -202537,COc1cccc(C(=O)Nc2cc(OC)ccc2NC(=O)c2ccco2)c1,0,0.3577984,7059 -202538,COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1cccs1,0,0.4037641,5532 -202541,COc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1,0,0.5160481,2870 -202543,COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.26862815,11227 -202551,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1F,0,0.31400627,8823 -202555,O=S(=O)(NCc1ccccc1)c1ccc(-n2cccn2)cc1,0,0.32408074,8389 -202566,NC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1,0,0.4555911,4155 -202576,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1,0,0.10247823,22584 -202589,Cc1ccc2c(c1)N(CC(=O)NCCCc1ccccc1)C(=O)c1cccnc1O2,0,0.2853843,10280 -202599,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2CC1C,0,0.09818327,22757 -202608,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)c1cccs1,0,0.42799932,4891 -202614,O=C(NC(=S)N1CCCCCC1)c1ccccc1,0,0.26667845,11335 -202634,CC1CCCCN1CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.06343855,23621 -202637,CC1CCN(c2ccc3nnc(CCC(=O)Nc4cc(F)ccc4F)n3n2)CC1,0,0.13021916,21083 -202647,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.37800872,6346 -202657,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccc(F)cc4F)C3)n2)cc1,0,0.13360384,20849 -202669,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)nc1,0,0.17997628,17439 -202683,Cc1cc(CNC(=O)c2cc(COc3ccc(F)c(F)c3)on2)nn1C,0,0.27825314,10667 -202697,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.3625657,6876 -202698,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.44846323,4327 -202700,COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C,0,0.4762259,3669 -202713,CC(C)N(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.1913843,16535 -202716,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccc(OC)c3)nnc12,0,0.09603599,22833 -202717,CCN(C(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccccc1F,0,0.18990915,16652 -202721,O=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.16167177,18857 -202723,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCC3CCCO3)nnc12,0,0.11496578,21945 -202729,Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCCC3)nnc12,0,0.13688336,20639 -202736,CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12,0,0.12019533,21672 -202737,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1,0,0.14436238,20130 -202743,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1OC,0,0.13549848,20739 -202756,CCN1CCN(C(=O)c2cccc(OC3CCN(S(C)(=O)=O)CC3)c2)[C@@H](C)C1=O,0,0.15822947,19128 -202759,COc1cc(OC)cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c1,0,0.33645424,7866 -202760,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CCc2cnccn2)C1,0,0.2630526,11556 -202773,Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)o1,0,0.4575528,4100 -202774,O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.35028136,7315 -202777,COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1OC,0,0.25831833,11822 -202793,Cc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1,0,0.33994567,7748 -202799,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4cnccn4)CC3)no2)c1,0,0.35184187,7262 -202806,O=C(NCCCc1ccncc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.1594439,19033 -202807,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.4047199,5506 -202831,COc1ccccc1NC(=O)COc1ccc2c(c1)OCO2,0,0.1948282,16266 -202835,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1,0,0.1792433,17500 -202838,CSCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.17127787,18112 -202857,O=S(=O)(c1ccc(Br)s1)N1CCC2(CC1)OCCO2,0,0.19663957,16122 -202859,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)C1CCCCC1,0,0.2011569,15835 -202870,CC1CCN(C(=O)NC(=O)c2ccccc2)CC1,0,0.2522027,12196 -202880,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.18036497,17413 -202885,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccc(Br)cc1,0,0.31944597,8594 -202895,COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.17584859,17754 -202904,CC(Cc1cccnc1)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.46201578,4008 -202908,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCC1,0,0.17322333,17968 -202910,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)Cn2cnnn2)C1,0,0.1532637,19518 -202914,CN(CC1COCCO1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.29978487,9508 -202926,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.15323961,19521 -202930,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCc3ccccc32)O1,0,0.14680639,19965 -202951,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.12896435,21163 -202957,CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.24107301,12931 -202960,Cc1ccc(CN(C(=O)c2ccccc2C)C2CCS(=O)(=O)C2)o1,0,0.22863473,13790 -202975,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOCC3)C2)cc1,0,0.12538315,21372 -202985,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O,0,0.13343409,20862 -202989,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.17710823,17665 -203011,Cn1ncc(Cl)c1C(=O)NCC1CCCO1,0,0.19023584,16627 -203033,O=C(O)CCCn1cc(NC(=O)COc2cccc(Cl)c2)cn1,0,0.12200731,21562 -203058,CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCCN(C)CC1,0,0.21073857,15101 -203065,O=C1CCCN1CCCNS(=O)(=O)c1ccc(F)c(F)c1,0,0.13880277,20516 -203068,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.17626314,17727 -203071,CSc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.2789899,10626 -203079,CN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,0,0.19681093,16111 -203085,Cc1ccc(-c2nnc(COC(=O)c3ccc4nc(C)c(C)nc4c3)o2)cc1,0,0.4168399,5175 -203107,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1,0,0.23295368,13500 -203113,O=C(O)CCCn1cc(NC(=O)COc2ccc(F)cc2F)cn1,0,0.090824656,23022 -203118,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2)n[nH]1,0,0.34550422,7514 -203125,Cc1ccc(-c2nnc(COC(=O)c3ccco3)o2)cc1,0,0.1385946,20530 -203126,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(F)cc1,0,0.14766887,19900 -203127,CC1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18505503,17035 -203154,Cc1cc(Br)c(S(=O)(=O)NCc2ccncc2)cc1C,0,0.30466893,9247 -203162,O=C(Cc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1,0,0.19370712,16334 -203163,Cc1ccc(N2CC(C(=O)N3CCCCC3)CC2=O)cc1C,0,0.17291501,17988 -203168,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.24971274,12357 -203169,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccccc2)CC1,0,0.2540657,12083 -203170,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3942107,5847 -203191,Cc1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1,0,0.4629509,3981 -203193,O=[N+]([O-])c1ccc(Oc2cc(NC3CCCCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.34860107,7382 -203205,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(Cl)cccc2Cl)cc1NN1CCCCC1,0,0.51750165,2837 -203206,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)ccc2Cl)cc1NC1CCCCCCC1,0,0.63964325,1221 -203213,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.14138708,20343 -203219,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.13599126,20707 -203227,O=C(CSc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.21819286,14572 -203233,O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1,0,0.102481045,22583 -203245,CCCCn1c(-c2ccccc2C)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.61347276,1501 -203249,O=C(O)Cn1c(=O)c(F)cn(C2CCCO2)c1=O,0,0.12652232,21309 -203259,Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl,0,0.09414809,22912 -203274,COc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.23972848,13022 -203276,COC(=O)c1cc(CSc2ncnc3sccc23)oc1C,0,0.35059816,7303 -203291,COc1ccc(C(C)=O)cc1CC(=O)NCCCn1ccnc1,0,0.1145437,21970 -203297,NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1,0,0.09635699,22818 -203301,N#CCOC(=O)C1c2ccccc2Oc2ccccc21,0,0.41774157,5149 -203308,CN(C(=S)Nc1ccc(F)cc1)C(c1ccccc1)c1ccccc1,0,0.23945954,13041 -203309,O=C(CNCc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.20479675,15548 -203312,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2C(F)(F)F)c(=O)[nH]c1=O,0,0.20180003,15783 -203333,CNC(=O)N1CCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)CC1,0,0.23736355,13182 -203356,CCOc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.17985025,17450 -203358,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.3525123,7239 -203382,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc(F)cc3)C2)n1,0,0.20785964,15337 -203390,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.110481486,22187 -203406,O=C(O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21,0,0.4732555,3733 -203416,O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.1302823,21080 -203419,Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.1439075,20153 -203433,C=CCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.16643648,18465 -203435,COc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1,0,0.19075891,16583 -203468,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(OC)c1,0,0.06479319,23603 -203469,COc1cccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.098418556,22740 -203480,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)cc1,0,0.11268281,22067 -203486,CN1C(N)=NC(=O)/C1=C\c1ccc(Br)cc1,0,0.53086376,2627 -203490,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.12960204,21117 -203491,Cc1ccccc1N(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1cccnc1,0,0.28955296,10036 -203503,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.29581225,9711 -203504,CCOc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccnc2)cc1,0,0.16432981,18628 -203513,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1,0,0.19098565,16564 -203524,O=C(O)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.13105454,21027 -203535,COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.30952218,9015 -203536,O=C(Nc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.21792866,14593 -203562,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.14478885,20101 -203606,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.1647441,18592 -203607,COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c(OC)c1,0,0.17340864,17959 -203619,COc1ccccc1C(=O)NCCNC(=O)c1ccc(C)nc1,0,0.2128851,14959 -203627,Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.32926747,8171 -203643,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.44652387,4379 -203646,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc2c(c1)OCCO2,0,0.18096338,17364 -203654,Cc1cccc(-c2noc(CCCC(=O)NC3CCCC3)n2)c1,0,0.15673053,19260 -203660,Cc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.3659932,6766 -203693,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)s2)cc1,0,0.32591683,8312 -203714,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.28530732,10284 -203716,CC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.08070941,23312 -203743,CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.16905002,18263 -203750,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C,0,0.3614365,6924 -203758,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccccc1Cl,0,0.17808232,17581 -203774,COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC,0,0.25069618,12291 -203776,O=C(CSc1nnc(-c2ccccc2O)o1)N1CCOCC1,0,0.10529557,22445 -203780,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1,0,0.23343107,13471 -203794,COc1ccc(N2CC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.1658763,18512 -203807,COc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,0,0.115203775,21935 -203813,Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.31442463,8802 -203832,O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cccs1,0,0.3252506,8342 -203834,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(CC)C(=O)NC2CCCC2)cc1,1,0.17684044,17683 -203860,CCc1nnc(NS(=O)(=O)c2ccc(NCc3ccccc3O)cc2)s1,0,0.49699807,3221 -203861,COC(=O)c1ccccc1S(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.112769365,22063 -203884,COc1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.24333894,12785 -203897,CCOc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)ccc1OC,0,0.68228674,855 -203901,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.70348233,707 -203903,COc1ccc(/C(C)=N/NC(=O)c2cc(C)[nH]n2)c(OC)c1,0,0.5398251,2479 -203914,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(C(F)(F)F)cc1,0,0.30078465,9451 -203928,O=C(CN(C(=O)c1csnn1)c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.12550141,21364 -203932,COc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.16182171,18847 -203943,CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)cc2)SC1=S,0,0.61161387,1528 -203969,COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.27668217,10751 -203970,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCC2)cc1,0,0.12929249,21137 -203988,O=C(CN(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1)NC1CCCCC1,0,0.08432843,23224 -204003,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.39592123,5787 -204008,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.15724678,19220 -204031,COc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.21985726,14458 -204033,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Cl,0,0.15000595,19740 -204035,Cc1ccc(OCC(=O)Nc2cccnc2Cl)cc1C,0,0.2790526,10621 -204052,COc1cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc(OC)c1OC,0,0.52201253,2755 -204071,O=S(=O)(NCc1ccco1)c1ccc(Cl)cc1Cl,0,0.3543079,7165 -204075,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1,0,0.21574983,14754 -204079,Cc1cc2cccc(C)c2nc1SCC(=O)NC1CCCCC1,0,0.33818826,7806 -204085,COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccs1,0,0.3814604,6224 -204087,O=S(=O)(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.21802908,14583 -204093,Cc1cc2nnc(SCC(=O)NC3CCCCC3)n2c(N)n1,0,0.12360496,21482 -204101,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCOCC1,0,0.10131109,22631 -204106,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCCO2,0,0.2604294,11696 -204114,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)c1,0,0.38910887,5966 -204117,C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O,0,0.19024116,16625 -204134,O=C(Nc1ccc(NC(=O)c2ccccc2F)cn1)c1ccco1,0,0.2645858,11477 -204154,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)c(OC)c1,0,0.14816384,19859 -204158,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1,0,0.29463705,9764 -204160,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cccs2)c(OC)c1,0,0.37165257,6575 -204164,COCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccco1,0,0.09812544,22761 -204165,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1)NC1CCCC1,0,0.060148403,23654 -204172,O=c1[nH]c(C2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nc2c1nnn2Cc1ccccc1,0,0.09311489,22939 -204186,CC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCO2,0,0.20513177,15527 -204188,COc1cccc(OC)c1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O,0,0.32828045,8215 -204196,CCCCn1nnnc1SCC(=O)Nc1cccc(C)c1,0,0.10151287,22619 -204204,Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cn1,0,0.20818496,15312 -204205,CCCOc1cccc(C(=O)NCCNC(=O)c2ccc(C)nc2)c1,0,0.22711651,13907 -204232,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)cc1,0,0.12416228,21452 -204236,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(OC)c3)cn2)cc1,0,0.5005946,3147 -204242,Cc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,0,0.10193096,22605 -204254,O=C(c1cc(-c2ccccc2Cl)on1)N1CCCC1,0,0.19516836,16244 -204257,O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.4829993,3519 -204273,COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.25136545,12242 -204278,NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccco2)c1N,0,0.17087674,18142 -204279,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(C)cc1,0,0.09330443,22933 -204280,Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.12033485,21664 -204285,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccco1,0,0.08941202,23073 -204287,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.23516224,13348 -204303,C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.25657773,11916 -204308,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.38464057,6120 -204351,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,0,0.08325782,23250 -204352,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19031812,16620 -204368,CC1(C)C(C(=O)N2CCN(C(=O)c3ccccc3)CC2)C1(C)C,0,0.23014194,13670 -204372,CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccc(OC)cc1)c1ccccc1,0,0.28542745,10277 -204417,Cc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.11992171,21686 -204420,CCn1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08859202,23096 -204443,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OC,0,0.25912836,11768 -204449,CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1,0,0.12650108,21310 -204455,CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1NC(=O)c1ccccc1F,0,0.28868335,10090 -204457,Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)NC1=NCCS1,0,0.17420508,17891 -204471,O=C(N/N=C\C=C\c1ccc(Br)cc1)c1ccc2c(c1)OCO2,0,0.6355696,1260 -204486,CC1CCN(C(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)CC1,0,0.19268906,16433 -204489,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1N,0,0.19076617,16582 -204490,CC(C)CC(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.16699298,18421 -204494,COc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1,0,0.2554051,11990 -204500,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)c1ccncc1,0,0.23797601,13129 -204503,COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCC2)o1,0,0.38325226,6162 -204516,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.29830095,9588 -204518,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,0,0.18024169,17420 -204531,CC(=O)Nc1nc2c(C)cc(NC(=O)C3CCCCC3)cc2s1,0,0.2745586,10876 -204557,COc1ccc(OC)c(NC(=O)CSc2nnnn2C2CCCC2)c1,0,0.120631605,21648 -204563,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2C)n1C,0,0.083258286,23249 -204588,CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3164297,8720 -204609,O=C(Nc1nccs1)C1CC(=O)N(c2ccccc2)C1,0,0.23780896,13140 -204624,Cn1c2ccccc2c2nnc(SCC(=O)NC3CCCC3)nc21,0,0.21498068,14813 -204652,O=C(CSc1cn[nH]n1)Nc1cccc(C(F)(F)F)c1,0,0.15359126,19486 -204675,COc1ccc(NC(=O)NC2(C(=O)N3CCOCC3)CCCCC2)cc1,0,0.13155578,20987 -204707,CCOc1ccc(NC(=O)C/C(C)=N/NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.3550494,7150 -204710,CN(C)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.3033988,9313 -204712,COc1cc(C(C(=O)NCc2ccccc2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc(OC)c1OC,0,0.3330762,8017 -204716,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)c1,0,0.5611254,2163 -204731,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.1218214,21576 -204745,COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)N2CCOCC2)c1C,0,0.18001188,17435 -204763,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl,0,0.19588053,16182 -204767,O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccccc1Br,0,0.21638572,14696 -204776,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2704454,11125 -204789,COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)cc1OC,0,0.1782926,17561 -204795,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.19824786,16014 -204799,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C,0,0.14579655,20029 -204814,CCOc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.20028116,15887 -204824,O=C(NCc1cccs1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.10954086,22243 -204830,O=C(NCc1ccccc1F)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.098385744,22741 -204865,COc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1,0,0.3475323,7433 -204874,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.16954106,18222 -204904,CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.31123695,8942 -204924,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.11255791,22071 -204938,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.29778317,9610 -204940,COc1cccc(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1,1,0.5708646,2029 -204944,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1,0,0.09390957,22917 -204949,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.13825853,20552 -204972,O=C(NC1CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.14791009,19878 -204986,O=C(O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.17768256,17610 -205013,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCN1CCOCC1,0,0.1517118,19621 -205025,O=C(CSc1cn[nH]n1)Nc1ccccc1C(=O)O,0,0.07688168,23407 -205028,COc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.24061243,12965 -205035,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)s1,0,0.089256346,23078 -205043,CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.16103159,18913 -205064,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.33578715,7899 -205087,CC(C)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.0907773,23024 -205089,O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1ccc(F)cc1)NC1CCCC1,0,0.15360084,19485 -205090,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccccc1,0,0.17069545,18155 -205094,CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.15862153,19095 -205107,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.14054124,20400 -205117,Cc1ccccc1C(=O)NC1CCN(CC(=O)NC2CCCCC2)CC1,0,0.14475237,20102 -205119,CCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.08796953,23113 -205134,COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1,0,0.4646919,3938 -205143,Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1C,0,0.106595375,22378 -205147,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O,0,0.25933877,11755 -205157,COc1ccccc1NC(=O)NC1(C)CCS(=O)(=O)C1,0,0.15609272,19305 -205181,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.11804928,21786 -205190,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.109079614,22268 -205199,CN1CCN(C(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)CC1,0,0.16145535,18879 -205211,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1,0,0.095135555,22878 -205239,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,0,0.7131994,661 -205248,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C1CC1,0,0.10813619,22316 -205253,O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)c1cnccn1)c1ccccc1,0,0.3650727,6795 -205276,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC1CCCC1,0,0.10082012,22660 -205284,CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.15745836,19200 -205290,COc1ccc(OC)c(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.29868996,9570 -205313,CCOc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccco1,0,0.15036917,19714 -205325,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c1,0,0.13737415,20608 -205327,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.20567133,15485 -205332,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)c1,0,0.11139561,22141 -205339,CCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCOC,0,0.12824823,21202 -205341,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NCc1ccco1,0,0.33876562,7781 -205363,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.15898933,19067 -205371,COc1cc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC,0,0.5919489,1766 -205398,COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1,0,0.11796841,21791 -205401,O=C(CN1C(=O)c2cccc3cccc1c23)NC1CCCC1,0,0.27820957,10669 -205405,CCC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.064262554,23614 -205408,CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.11288377,22052 -205417,O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CC1,0,0.21417199,14870 -205418,O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccccc1,0,0.19700275,16095 -205422,CC(C)CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.057563253,23676 -205431,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.12248881,21530 -205441,Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.14799988,19873 -205448,O=C(Nc1ccc(Br)cc1)c1ccc(-n2cnnn2)cc1,0,0.33193138,8063 -205451,Cc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.23102997,13610 -205458,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16984399,18213 -205463,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)c3ccccc3)CC2)c1,0,0.18067406,17387 -205465,Cc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)C2CCCCC2)cc1,0,0.16032185,18976 -205472,O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1cccc(F)c1,0,0.08250923,23272 -205503,CCC1CCCCN1S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.23252879,13523 -205525,CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.4636831,3965 -205529,Cc1ccc2ccc(S(=O)(=O)NCc3ccco3)cc2c1,0,0.32104453,8529 -205550,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1,0,0.3061996,9174 -205563,O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.15518776,19381 -205593,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.12022037,21671 -205612,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)c1,0,0.13373044,20843 -205629,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1,0,0.43574813,4688 -205632,Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1C,0,0.32208756,8483 -205634,O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1ccccc1[N+](=O)[O-],0,0.13502368,20762 -205641,CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.12249001,21529 -205642,CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.12159473,21585 -205644,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1,0,0.10321071,22549 -205655,CCC(C)C(=O)Nc1nnc(SCC(=O)N2C(C)CCCC2C)s1,0,0.16103335,18912 -205656,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C,0,0.27421913,10887 -205674,CC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.11832703,21770 -205675,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14290805,20242 -205695,Cc1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2C)CC1,0,0.10120315,22639 -205707,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.11468301,21960 -205718,Cc1ccc(S(=O)(=O)N2CCCCC2)c2nsnc12,0,0.172662,18005 -205723,CC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)N2CCOCC2)C1=O,0,0.07555766,23440 -205729,O=C(N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14118025,20359 -205775,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.09112806,23011 -205794,Cc1noc(C)c1C(=O)NCCc1c(C)[nH]c2ccccc12,0,0.38757506,6022 -205807,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.1126898,22066 -205825,COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.20367482,15623 -205831,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c(C)c1,0,0.08736603,23131 -205833,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.1578698,19160 -205834,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.06985121,23541 -205850,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1,0,0.23611468,13277 -205871,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.27656913,10755 -205872,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.23863532,13086 -205882,Cn1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0773825,23392 -205885,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.1575194,19196 -205898,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(C(C)C)cc2)no1,0,0.06976212,23544 -205909,COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1,0,0.30341396,9310 -205928,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.18087506,17371 -205929,N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3,0,0.4279811,4892 -205930,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCCC2)C(C)C)cc1,0,0.101281434,22636 -205945,CCOc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.1603644,18973 -205949,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1,0,0.2983438,9585 -205982,Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)s1,0,0.10502889,22458 -205984,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1F,0,0.12922074,21141 -205990,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.084563546,23219 -206002,COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.14368284,20179 -206012,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1,0,0.13034287,21072 -206017,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.08560258,23179 -206028,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1OCC,0,0.06329989,23624 -206029,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.07918866,23341 -206063,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1Cl,0,0.114680275,21961 -206076,O=C(CS(=O)(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.7636997,409 -206077,Cc1ccc(NC(=O)C(=O)NCCCN2CC(C(=O)O)CC2=O)cc1,0,0.17952102,17480 -206095,Cc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,0,0.21097383,15086 -206101,CC(=O)NCCc1nc2cc(NC(=O)COc3ccc(C)cc3)ccc2n1C,0,0.30655745,9157 -206120,COc1ccc(N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)cc1,0,0.34362298,7592 -206123,Cc1ccc(OCc2nnc(SCC(=O)N3C(C)CCCC3C)o2)cc1,0,0.12449657,21428 -206132,COc1ccc(NC(=O)CSc2n[nH]c(CNc3cccc(C)c3)n2)cc1,0,0.36211702,6897 -206164,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)c1C,0,0.17382616,17922 -206167,Cc1nnc(NC(=O)C(C)Sc2nnc(-c3ccco3)n2C(C)C)s1,0,0.25271872,12160 -206168,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cl,0,0.18142879,17337 -206175,COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.20971037,15186 -206179,COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1,0,0.21615832,14722 -206194,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1,0,0.2144947,14846 -206199,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1C,0,0.15634462,19290 -206201,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1C,0,0.116362914,21880 -206204,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccn1,0,0.13789259,20572 -206225,COc1cccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.062175218,23636 -206231,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.2463209,12597 -206232,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccccc3Cl)C2)no1,0,0.09577854,22846 -206239,COc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1,0,0.12323596,21499 -206242,O=C(COC(=O)c1cnccn1)c1ccc(C2CCCCC2)cc1,0,0.21814688,14576 -206245,O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)NC1CCCCC1,0,0.28129947,10498 -206247,CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.2895549,10035 -206256,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1,0,0.17419837,17892 -206261,COc1ccc(OC)c(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c1,0,0.22669367,13930 -206266,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c1,0,0.121333726,21603 -206280,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(F)cc1,0,0.072322845,23503 -206299,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(C)on2)C1=O,0,0.23673093,13228 -206303,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.07192563,23510 -206339,COCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.34778467,7423 -206353,CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)s1,0,0.11815318,21779 -206357,O=c1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2s1,0,0.24890263,12420 -206368,Cc1ccc(C)c(NC(=O)CSc2nnc(C3CCCCC3)o2)c1,0,0.1828193,17213 -206369,O=C(CN1C(=O)COc2ccccc21)NNC(=O)Nc1ccccc1F,0,0.17893358,17524 -206379,Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.1295263,21123 -206386,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.06334929,23622 -206395,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)c1,0,0.14147662,20337 -206412,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1OC,0,0.29170373,9917 -206431,Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.122221485,21551 -206439,CC(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.23194623,13557 -206447,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.14634027,19998 -206450,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.13546778,20741 -206452,CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21,0,0.44343734,4475 -206462,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)c1cnccn1,0,0.28934345,10050 -206471,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1,0,0.16237266,18807 -206481,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.10891182,22281 -206490,O=C(NNC(=O)c1cccs1)c1ccc(F)cc1,0,0.21367402,14907 -206493,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.3119735,8906 -206499,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.16999054,18204 -206506,COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.32495913,8360 -206512,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Cl)c1,0,0.4721774,3761 -206531,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.13744175,20597 -206544,COc1ccc(S(=O)(=O)NCc2ccncc2)cc1Cl,0,0.24068263,12956 -206548,Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(Cl)c1,0,0.27976656,10578 -206552,CC1CCCCC1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1,0,0.13616033,20695 -206554,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,0,0.20054013,15872 -206556,O=C(O)c1cc(NC(=O)c2ccco2)cc(NC(=O)c2ccco2)c1,0,0.15603809,19307 -206557,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.2591394,11766 -206558,COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccn1,0,0.31961855,8584 -206572,Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1ccccn1,0,0.28047827,10541 -206577,O=C(CN1CCCCC1)NNC(=O)c1cccc(Br)c1,0,0.20351158,15639 -206578,CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.15916683,19054 -206585,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(Cl)cc1,0,0.07866641,23359 -206586,CN1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,0,0.08861774,23093 -206604,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.21302518,14948 -206611,O=C(CSc1nnc(-c2ccco2)o1)N1CCCCC1,0,0.112413436,22084 -206620,COc1cccc(CN(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.104196854,22502 -206625,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br,0,0.5118455,2947 -206632,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.10268714,22571 -206635,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCC(C)CC2)no1,0,0.07615079,23422 -206646,CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.076742604,23411 -206649,CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.07848555,23362 -206651,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.16338825,18729 -206654,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1,0,0.14251228,20263 -206672,COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18117182,17350 -206698,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1C,0,0.253993,12089 -206699,CCCc1nnc(SCC(=O)Nc2nc(C)cs2)n1CCOC,0,0.11211973,22099 -206701,O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1Br,0,0.18530115,17020 -206705,CCCc1nnc(SCC(=O)Nc2cc(C)on2)n1CCOC,0,0.08252089,23271 -206725,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccc(F)cc2)cc1,0,0.24561773,12632 -206775,O=C(NC1CCCCCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.17152742,18093 -206777,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1csnn1)C1CC1,0,0.14484422,20099 -206789,O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CC1,0,0.12580352,21347 -206792,CCC(C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC,0,0.16679423,18436 -206805,CCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.104971334,22459 -206808,COc1ccccc1NC(=O)CCCC(=O)OC(C)C(=O)c1ccccc1,0,0.1397474,20459 -206815,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.07629213,23421 -206821,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.124830745,21403 -206835,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.1578004,19169 -206839,CCOc1ccc(OCC)c(NC(=O)CSc2nnc(C3CC3)n2CC)c1,0,0.07255285,23497 -206843,COCc1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.3901283,5946 -206854,O=S(=O)(NCC1CCN(Cc2ccccc2)CC1)c1ccccc1C(F)(F)F,0,0.24493906,12683 -206873,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1C,0,0.2789527,10628 -206877,Cc1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.09922077,22713 -206885,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccccn2)c1,0,0.27720928,10722 -206910,Cc1ccccc1C(=O)NCCCNC(=O)c1cnccn1,0,0.19340336,16359 -206925,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,0,0.14939001,19782 -206928,CC(C)N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O,0,0.12967789,21113 -206956,Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1,0,0.15620765,19300 -206957,CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.06263032,23632 -206971,Cc1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1,0,0.14182267,20316 -206985,O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCCCC1,0,0.121785946,21578 -206990,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(C)cc2)CC1,0,0.31457213,8799 -207002,Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(F)cc3)c2=O)cc1,0,0.31848556,8637 -207003,COc1ccccc1-c1ocnc1C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.4239922,4986 -207005,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1,0,0.22755891,13873 -207030,O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1cccc(F)c1)NC1CCCC1,0,0.20865625,15267 -207038,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1nccs1,0,0.1364444,20672 -207039,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.2495211,12374 -207061,CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)c1ccc(F)cc1,0,0.08750294,23122 -207081,COc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCCC2)cc1,0,0.12779586,21243 -207097,CC(=O)Nc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.08033374,23319 -207108,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.07166852,23515 -207111,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2c(C)cccc2C)cc1,0,0.111690916,22126 -207115,CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.13984132,20451 -207120,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)no1,0,0.17644566,17712 -207122,COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.16292644,18758 -207129,CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccoc1C,0,0.13927166,20495 -207130,Cc1occc1C(=O)NCc1nc(-c2ccccc2)no1,0,0.10687274,22364 -207131,Cc1cc(OC(C)C(=O)Nc2cccnc2)ccc1Cl,0,0.19008723,16640 -207134,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCC1,0,0.17886512,17529 -207159,COc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)C(C)C)cc1,0,0.109845035,22227 -207170,O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1624349,18803 -207202,CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.15027821,19718 -207222,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.1716782,18082 -207234,CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.3211753,8524 -207243,CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1,0,0.12159329,21586 -207250,O=C(NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CCCCC1,0,0.116521135,21870 -207262,O=S(=O)(Nc1ccc(Br)cn1)c1ccc2ccccc2c1,0,0.44055575,4556 -207266,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CC(C)c3ccccc3)cc2)n1,0,0.27152726,11063 -207269,COCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.09812544,22762 -207283,N#CCCn1cc(CNC2CCC(O)CC2)c2ccccc21,0,0.30335423,9318 -207285,COC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1,0,0.30998617,8996 -207301,CCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1,0,0.3697041,6644 -207312,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1,0,0.106586635,22379 -207319,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.08593114,23168 -207335,Cc1cccc(-c2oc3ccccc3c2C#CCCO)c1,0,0.4968286,3227 -207358,OCCc1c[nH]c2ccc(C(F)(F)F)cc12,0,0.35620004,7113 -207360,CCc1c(C2(O)CCCCC2)[nH]c2c(C(=O)OC)cc(Cl)cc12,0,0.50593674,3045 -207388,Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)n1,0,0.093099855,22941 -207393,CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1,0,0.064687796,23605 -207396,CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.08219292,23286 -207405,Cc1ccc(-c2ccc(C(=O)NCCCNC(=O)c3cnccn3)o2)cc1Cl,0,0.2575236,11867 -207416,O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccc(Br)cc1,0,0.3315039,8079 -207418,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.27345306,10941 -207424,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1ccccc1F,0,0.39838806,5712 -207427,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1,0,0.15613043,19304 -207437,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C,0,0.14689569,19960 -207457,Cc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.14190339,20308 -207472,COC(=O)c1c(NC(C)=O)sc(C(=O)N2CCOCC2)c1C,0,0.114304475,21979 -207493,O=C(CSc1nncc(=O)[nH]1)NC1CCCCC1,0,0.08974775,23059 -207499,Cc1ccc(C)c(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1,0,0.12128135,21609 -207509,Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.08849568,23098 -207516,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.062635556,23631 -207524,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1OC,0,0.12054585,21653 -207562,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.082098916,23289 -207563,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.17383145,17921 -207568,O=C(Nc1nccs1)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.1560097,19310 -207570,CC(C(=O)N(C)C1CCCCC1)N1CCC(C(N)=O)CC1,0,0.22601172,13983 -207571,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(C)C,0,0.14764798,19901 -207589,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.07545717,23443 -207606,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.13023236,21082 -207615,COc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.30404824,9275 -207630,CCC(C)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.085512586,23189 -207651,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1cccc(F)c1,0,0.22707234,13910 -207659,Cc1onc(-c2ccccc2)c1C(=O)NC(C)CCc1ccccc1,0,0.39881536,5691 -207665,NC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1,0,0.10718478,22351 -207667,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,0,0.3950911,5818 -207674,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1,0,0.10585471,22421 -207677,CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(OC)cc1,0,0.14669357,19970 -207692,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccccc2F)cc1,0,0.2189011,14523 -207725,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Cl,0,0.15688905,19244 -207726,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1Cl,0,0.14189774,20311 -207731,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.12225081,21549 -207735,O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1,0,0.1394337,20480 -207763,O=C(Nc1ccccc1N1CCOCC1)c1ccc2ccccc2c1,0,0.44557983,4409 -207771,CCc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.13067408,21050 -207786,O=C(CN1C(=O)COc2ccccc21)NCCN1CCOCC1,0,0.10131109,22632 -207812,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1Cl,0,0.09878114,22728 -207838,O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.4333263,4756 -207845,O=C(Nc1ccccc1C(=O)N/N=C/c1ccccc1)c1ccco1,0,0.447966,4338 -207849,Cc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)o1,0,0.71958596,630 -207859,Cc1c(C(=O)N2CCCc3ccccc32)oc2ccccc12,0,0.59819496,1688 -207889,C/C(=N/NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(Br)cc1,0,0.43687126,4654 -207893,O=C(NCC1CCCO1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.100044206,22689 -207938,COc1cccc(NC(=O)CSc2nc3scc(C)c3c(=O)[nH]2)c1,0,0.15824807,19123 -207943,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc2ccccc2cc1O,0,0.51631486,2860 -207945,COc1ccccc1C(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.3272265,8253 -207954,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1,0,0.16223873,18812 -207971,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(Cl)cc1Cl,0,0.2860773,10241 -207985,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccc(C)o1,0,0.17008193,18199 -208016,CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(NC(=O)OC)cc2)c(O)c2ccccc21,0,0.34931397,7348 -208028,Cc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.37825984,6343 -208056,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc(F)c3)n2)o1,0,0.13704264,20629 -208078,COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.23136173,13586 -208105,CCOCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.4463955,4383 -208114,Cn1cccc1C(=O)OCc1ccc(F)cc1,0,0.21066703,15110 -208124,COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC,0,0.11722453,21832 -208125,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)c(OC)c1,0,0.09707244,22803 -208130,COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.14221686,20284 -208137,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc1Cl,0,0.10069705,22669 -208138,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1,0,0.089991376,23050 -208144,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.1954207,16221 -208153,CN1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)CC1,0,0.12148825,21592 -208168,O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl,0,0.11060057,22181 -208175,O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1cccnc1,0,0.15527418,19368 -208181,Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)no1,0,0.15827702,19118 -208188,O=C(CCCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1,0,0.16184425,18846 -208200,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.16575222,18516 -208216,COCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.12052484,21654 -208251,O=C(NCCNC(=O)c1ccccc1F)c1ccccn1,0,0.21303935,14945 -208265,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(C)c1,0,0.16792113,18343 -208272,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F,0,0.16771533,18361 -208273,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccco2)cc1,0,0.22003645,14443 -208274,CC(C)C(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.08554842,23185 -208288,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.092036985,22978 -208314,CCOc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1OC,0,0.15942453,19035 -208320,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl,0,0.10172392,22611 -208324,Cc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)o1,0,0.34495553,7539 -208331,O=C(COc1cc([N+](=O)[O-])cc2cccnc12)NCCC1=CCCCC1,0,0.36707863,6738 -208349,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.09806604,22767 -208353,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)c1,0,0.20763768,15357 -208368,CC1CN(C(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2O1,0,0.18486066,17058 -208385,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)ccc21,0,0.27107754,11089 -208389,COc1ccc(OC)c(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.17175789,18072 -208401,CC1(NC(=O)NCCCCCCNC(=O)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1,0,0.18091455,17370 -208403,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2cc(C)c(Br)cc2Br)cc1,0,0.37624848,6408 -208405,CCc1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1,0,0.47498316,3694 -208407,O=C(CSC(=S)N1CCOCC1)c1cc(Br)cc(Br)c1O,0,0.23756965,13158 -208441,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCOCC3)=C2)cc1,0,0.14755847,19907 -208498,CCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.22265707,14241 -208529,Cc1ccc(-n2nc(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2-n2cccc2)cc1,0,0.28820553,10121 -208535,COc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC,0,0.22801183,13831 -208541,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1,0,0.46991676,3820 -208550,COc1ccc(OC)c(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,0,0.18500258,17041 -208561,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C,0,0.7181106,633 -208573,COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.544736,2403 -208574,COC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(O)cc1,0,0.3677967,6709 -208580,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1,0,0.17957553,17478 -208583,CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1,0,0.23492068,13369 -208585,COc1cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc(OC)c1,0,0.2335078,13464 -208591,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.18692434,16918 -208594,CN(C)c1ccc(CNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.23221047,13539 -208603,O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1,0,0.28467053,10319 -208608,COc1ccc(OC)c(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.24011089,13002 -208611,COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.13078542,21043 -208619,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1F,0,0.24689351,12561 -208622,CCOc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.16372266,18691 -208643,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1,0,0.11571308,21902 -208646,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CC(C)CC(C)C3)c3ccccc3c2=O)cc1,0,0.14531648,20067 -208669,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ncccn2)CC1,0,0.12816364,21206 -208696,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(OC)c(OC)c4)CC3)n2)cc1,0,0.21071094,15104 -208706,Cc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1C,0,0.1488844,19810 -208709,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.16779529,18353 -208715,Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccc(C)o5)CC4)nnc(C)c3c2C)cc1,0,0.23509015,13351 -208723,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C(C)Oc1ccccc1,0,0.4055237,5482 -208725,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.2761269,10782 -208737,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2ccccc2)c(C)n(C)c1C,0,0.25618392,11943 -208758,Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(N)=O)o2)cc1,0,0.09077604,23025 -208759,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1,0,0.16793446,18341 -208765,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)ccc3c2=O)cc1,0,0.23661259,13237 -208771,Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2,0,0.34355327,7595 -208777,CC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2c(C)ccc(C)c21,1,0.7606021,427 -208778,COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc21,0,0.08956848,23065 -208781,O=C(NCCc1ccccc1)C1=CCN(S(=O)(=O)c2ccccc2)CC1,0,0.22965197,13707 -208786,CCc1ccccc1NC(=O)Cn1ccn(-c2ccc(OC)cc2)c(=O)c1=O,0,0.2694513,11179 -208789,CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3OC)CC2)c2ccccc2O1,0,0.20606911,15461 -208791,Cc1cc(C)c(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(C)c1,0,0.37370214,6497 -208796,COc1ccccc1CNS(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.43128398,4818 -208812,CCN1CCN(CCNC(=O)c2ccc3nc(-c4cccc(C)c4)c(-c4cccc(C)c4)nc3c2)CC1,0,0.79280394,298 -208815,COc1ccc(OC)c(S(=O)(=O)CC(=O)c2cc3ccc(OC)cc3oc2=O)c1,0,0.4147697,5228 -208817,O=C(c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.25918013,11764 -208832,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1ccc(F)cc1F,0,0.14569466,20032 -208867,COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.26042205,11698 -208873,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.17236862,18025 -208888,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.22130913,14343 -208890,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1,0,0.22190847,14300 -208919,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.43714556,4647 -208927,Cc1nn(C(C)C(=O)NCCCN2CCCCCC2)c(=O)c2cc3sccc3n12,0,0.1474619,19919 -208940,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.2883816,10112 -208969,Cc1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)s2)on1,0,0.4829796,3521 -208985,CCN(C(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1)c1cccc(C)c1,0,0.37170017,6573 -208990,Cc1ccccc1CS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.31527698,8767 -208992,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)c1,0,0.28152627,10485 -209000,CCCCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.36287326,6869 -209003,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)c21,0,0.17583789,17756 -209006,O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12787245,21230 -209017,Cc1cccc2c1cnn2C(=O)CCC(=O)NCC(C)c1ccccc1,0,0.17931207,17496 -209037,CCOC(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1,0,0.16468175,18596 -209038,CC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.18204334,17280 -209039,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c(C)c1,0,0.21597262,14734 -209042,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.26003593,11713 -209056,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(F)c2)CC1,0,0.34238058,7641 -209060,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c[nH]1,0,0.28037405,10547 -209087,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(C)nc2s1,0,0.2832439,10394 -209099,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(C)CC2)cc1,0,0.28447706,10331 -209103,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1,0,0.23644751,13244 -209111,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCc1ccccc1,0,0.18428677,17106 -209118,Cc1cccc(N2CCN(C(=O)CCCn3c(=O)c4cccn4c4cccnc43)CC2)c1C,0,0.20519921,15522 -209123,Cc1cc(C)n(CCC(=O)N2CCc3ccccc32)n1,0,0.19652742,16131 -209154,CC1CCCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,0,0.24258722,12833 -209164,COc1cccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.23599996,13281 -209172,CCCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccc(C)cc21,0,0.5963732,1713 -209176,CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4C)cc3s2)CC1,1,0.4740552,3709 -209210,Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21,1,0.10915999,22260 -209224,Cc1ccc(C2=NN(CCC(=O)NC3CCCC3)C(=O)CC2)cc1,0,0.17856605,17541 -209227,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCCCC3)cc2)cc1,0,0.29441193,9777 -209243,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.23633416,13258 -209245,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21,0,0.25516638,12004 -209275,CC(C)C(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)C(=O)NCc1ccc(F)cc1,0,0.26101688,11656 -209301,Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c2c1C,0,0.2511548,12253 -209312,COCc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N,0,0.45576787,4148 -209314,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)cs2)c1-c1ccccc1,0,0.6085531,1557 -209315,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1,0,0.35830984,7038 -209321,CC1CC(C)CN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1,0,0.14878547,19817 -209342,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1OC,0,0.3020254,9383 -209344,CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.36644906,6749 -209361,COc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1,0,0.20787558,15335 -209367,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)Nc1cc(C)cc(C)c1,0,0.17542487,17789 -209374,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12,0,0.15439735,19437 -209381,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1,0,0.33539343,7913 -209391,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.117145196,21838 -209428,COc1ccc2nc3oc(C(=O)N4CC(C)CC(C)C4)cc3cc2c1,0,0.19360721,16343 -209433,CC1CC(C)CN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.19288361,16409 -209436,CCOc1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.34407425,7571 -209440,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(Cl)cc1,0,0.28686848,10192 -209443,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18787919,16825 -209451,CCOc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1,0,0.27548417,10820 -209452,CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.27281722,10982 -209457,Cc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)o1,0,0.21432428,14863 -209466,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(Cl)cc3)cc2CC1C,0,0.2224102,14261 -209498,CCn1c(=O)c(CCC(=O)NCCN2CCOCC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.083070666,23260 -209501,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2cnc3sc(C)cc3c2=O)c1,0,0.20985742,15169 -209506,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1,0,0.30189285,9392 -209508,CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1,0,0.3593405,7001 -209516,COc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.3528932,7223 -209523,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)C)cc1,0,0.12634817,21316 -209537,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F,0,0.17158985,18087 -209543,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3053515,9212 -209565,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1,0,0.34759697,7430 -209577,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.1256334,21352 -209579,CCCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.13137993,21001 -209598,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.1510908,19670 -209611,CCn1cc(C(=O)NCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.21333298,14920 -209635,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(c2ccccc2F)CC1,0,0.09025615,23040 -209658,COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21,0,0.5401695,2470 -209673,COc1ccccc1Oc1ccnc2cc(Cl)ccc12,0,0.6651646,982 -209677,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,0,0.37625596,6407 -209678,O=C(O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1,0,0.3407578,7713 -209679,O=C(O)c1ccc(Nc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.19230555,16464 -209692,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.10349533,22533 -209694,CNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12,0,0.74699837,507 -209697,O=[N+]([O-])c1cccc(Oc2cnccn2)c1,0,0.34457782,7549 -209701,Cc1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-],0,0.7333726,557 -209710,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0,0.47615752,3671 -209724,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Br)o2)c1,0,0.2664391,11349 -209727,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1,0,0.2693809,11185 -209746,Cc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)no2)cn1,0,0.16818304,18323 -209754,CN(C(=O)C1CCC(=O)N(Cc2ccccc2F)C1)C1CCOCC1,0,0.1278828,21226 -209772,Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc(C)c1O,0,0.44622466,4388 -209784,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.34782177,7422 -209790,Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C,0,0.39191896,5899 -209791,Cc1ccc(N2CC(C(=O)NC3CCC(C)CC3)CC2=O)cc1,0,0.15754174,19188 -209807,COc1ccc(NC2CCCN(C(=O)c3ccc4nc(C)c(C)nc4c3)C2)cc1OC,0,0.5539262,2276 -209812,COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1C,1,0.3579594,7050 -209816,Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccncc3)nc12,1,0.7953809,285 -209835,COc1cccc(CN2CC(C(=O)NC3CCCCCC3)CCC2=O)c1,0,0.11199916,22105 -209840,COCCCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1,0,0.075691275,23431 -209846,CN(c1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.34390303,7578 -209850,CCOC(=O)Cc1csc(NC(=O)c2c(C)noc2C)n1,0,0.22892112,13772 -209890,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07045341,23532 -209893,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccsc3)C2)CC1,0,0.12597692,21339 -209897,CCOc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.18860358,16762 -209899,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.12787883,21227 -209909,COc1ccc(C(=O)NCc2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.105823964,22422 -209915,COc1ccc2[nH]c(CN3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1,0,0.30729896,9121 -209924,O=C1CCCCN1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.14925106,19792 -209928,COc1cccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)c1,0,0.21586654,14743 -209939,CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.22211094,14283 -209958,O=C(CCN1CCOCC1)NC1CCCN(Cc2ccccc2F)C1,0,0.1659897,18499 -209959,COc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cc1,0,0.24328935,12789 -209960,CSCc1ccc(C(=O)N2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)o1,0,0.15754022,19190 -209983,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1Cl,0,0.21254961,14974 -209993,CCCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.2605615,11687 -209997,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCCN1CCCC1=O,0,0.18633358,16965 -210002,CCN(CC)C(=O)C1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1,0,0.30071792,9460 -210004,Cc1cc(-c2nnc(CCC(=O)NCC(C)c3ccccc3)o2)no1,0,0.19538191,16222 -210012,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C)n2)cc1,0,0.22384879,14150 -210014,Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.15241332,19570 -210021,O=C(NCc1cccc(F)c1)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.090372816,23035 -210024,CCOC(=O)C1CCCCN1C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.15034214,19715 -210028,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1Cc1ccccc1,0,0.409591,5373 -210056,O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCC1CCCO1,0,0.11941707,21711 -210060,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)cc21,0,0.3014967,9407 -210084,Cc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.37887254,6321 -210105,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.11750415,21817 -210113,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.13943262,20481 -210114,O=C(NCc1ccc2c(c1)OCO2)c1cc(COc2c(F)cccc2F)on1,0,0.42106286,5064 -210120,CC(C)c1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1,0,0.21442388,14851 -210124,COc1ccc(C(=O)NC(C)Cn2nc(C)cc2C)cc1OC1CCN(C(C)=O)CC1,0,0.18768191,16845 -210130,O=C(Nc1ccnn1C1CCN(C(=O)c2c(F)cccc2F)CC1)C1CC1,0,0.13970141,20462 -210153,COc1ccc(Cc2nc3ccc(C(=O)N(C)CC4COCCO4)cc3o2)cc1,0,0.37295088,6523 -210157,O=C(NC1CCOCC1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.12802039,21220 -210163,O=C(NC(=S)NCCc1ccccc1)c1ccccc1F,0,0.44983098,4300 -210181,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccc2c(c1)OCO2,0,0.36196932,6906 -210194,COCCN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)CC1,0,0.18002093,17434 -210203,CC(=O)c1cccc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c1,0,0.17545603,17780 -210204,CCn1cc(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)cn1,0,0.22964051,13708 -210223,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)o1,0,0.23541376,13333 -210233,O=C(Nc1ccnn1C1CCN(Cc2ccc(O)c(Cl)c2)CC1)C1CCCC1,0,0.23044874,13655 -210240,COc1ccc(N2CCN(C3CCCN(C(=O)c4ccoc4)C3)CC2)cc1,0,0.17196894,18057 -210250,Cc1c(NC(=O)COc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.16742922,18390 -210253,CC1CN(c2ccc([N+](=O)[O-])cc2F)CCN1C(=O)c1ccco1,0,0.3223241,8466 -210260,COc1ccc(-c2noc(CNC(=O)C(C)Oc3ccccc3)n2)cc1,0,0.08537884,23194 -210284,Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)c1,0,0.2783139,10665 -210289,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c(C)c1,0,0.33380246,7987 -210298,Cc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.100627355,22673 -210299,Cc1ccc(S(=O)(=O)NC(=NCc2ccccc2)c2ccc(F)cc2)cc1,0,0.39933893,5676 -210303,Cc1cccc(-c2nnc(SCC(=O)NC3CC3)n2C)c1,0,0.12235039,21540 -210308,CCOc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1cccs1,0,0.44868305,4324 -210331,Cc1oc(-c2cc(F)ccc2F)nc1CN1CCC(C(=O)N2CCOCC2)CC1,0,0.09516754,22877 -210336,COCc1ccc(C(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)s1,0,0.17738332,17641 -210348,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCCO)N[C@H]1c1ccccc1,0,0.18126033,17348 -210353,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(OC(F)(F)F)cc2)=NO1,0,0.31902412,8612 -210358,COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1,0,0.10837478,22306 -210359,C#Cc1ccc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)cc1,0,0.16415335,18647 -210360,CC(C)c1nc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1,0,0.1244923,21429 -210392,CC1C/C(=C\c2ccccc2[N+](=O)[O-])c2nc3ccccc3c(C(=O)O)c2C1,0,0.58386385,1864 -210415,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.4454474,4412 -210423,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.110238865,22203 -210430,O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1ccccc1F,1,0.5758838,1969 -210433,O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1,1,0.5768922,1955 -210441,CC1CCCN(CCCNC(=O)C2CC(=O)N(CCc3ccccc3)C2)C1,0,0.16159323,18863 -210442,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1,0,0.16836369,18310 -210448,CCOC(=O)C1CCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)CC1,0,0.11748865,21819 -210451,COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.16062528,18949 -210462,Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(F)cc3)o2)cc1,0,0.29011664,10004 -210483,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CCCC3)C2)cc1OC,0,0.10278664,22567 -210490,Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1F,0,0.07842233,23364 -210495,COc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25991762,11721 -210498,Cc1ccc(S(=O)(=O)NCC(C)n2nc(C)nc2C)cc1,0,0.28079474,10525 -210502,O=C(CN(C(=O)c1csnn1)c1ccc(Br)cc1)NC1CCCC1,0,0.12694013,21288 -210509,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1,0,0.16154405,18870 -210511,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1Br,0,0.24406427,12734 -210540,Cc1cccc2sc(NC(=O)CSc3cn[nH]n3)nc12,0,0.32509485,8349 -210563,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c1,0,0.13129713,21007 -210579,Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)c1,0,0.19878596,15979 -210581,O=C(NC12CC3CC(CC(C3)C1)C2)C1CCCN1C(=O)Nc1ccccc1,0,0.15522723,19374 -210583,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1)C1CC1,0,0.2480629,12480 -210610,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)c1,0,0.17532562,17802 -210612,Cc1ccccc1-n1ncc2c(SCC(=O)NC3CCCC3)ncnc21,0,0.2553466,11995 -210617,CCOc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccc(OC)cc34)CC2=O)cc1,0,0.37982962,6284 -210640,Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(C)(C)C)s2)cc1,0,0.3683687,6683 -210654,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)cc2)o1,0,0.17716445,17658 -210667,CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(OC)c(OC)c1,0,0.20303164,15687 -210693,Cc1cc(C)cc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1,0,0.25195575,12214 -210715,Cc1ccc(C(=O)NCCNC(=O)c2ccc(F)cc2)cn1,0,0.20591694,15471 -210730,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,0,0.15684924,19249 -210743,CCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1,0,0.44875252,4323 -210749,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCCC1,0,0.17355552,17946 -210759,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.10692956,22360 -210769,O=C(CNC(=O)c1cccs1)OCc1c(F)cccc1Cl,0,0.13211499,20946 -210810,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(O)c1,0,0.15782304,19164 -210817,CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.14114793,20364 -210828,COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(=O)ccc2c1,0,0.6686367,965 -210831,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)ccc1O,0,0.16474532,18591 -210833,CN(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2192007,14500 -210837,O=C(NCCNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.23431541,13412 -210871,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl,0,0.1384101,20544 -210893,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccco2)CC1,0,0.20786554,15336 -210915,CCCC(C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.1990561,15958 -210921,Cc1c(NC(=O)COc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.1553376,19363 -210933,Cc1ccc(S(=O)(=O)CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.7195034,631 -210942,CCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC,0,0.22318746,14201 -210944,CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.14542295,20058 -210949,CCc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.3484606,7393 -210963,CCCc1nc(SCC(=O)N2CCOCC2)c2c(C)c(C)sc2n1,0,0.2387276,13081 -210971,CCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1F,1,0.62776244,1345 -210980,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OCc1ccccc1,0,0.20886208,15252 -210990,CCOc1ccccc1NC(=O)NC1(C(=O)NCc2cccnc2)CCCCC1,0,0.2191513,14505 -210999,CCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,1,0.09843142,22739 -211002,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1C,0,0.07312585,23484 -211011,CC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)NCc1ccc(F)cc1,0,0.09723253,22796 -211013,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C,0,0.09085045,23020 -211016,CCOc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.228039,13826 -211018,COCc1cc(C)nc(SCC(=O)NCC2CCCO2)c1C#N,0,0.3608889,6945 -211021,C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.13289241,20886 -211034,O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1,0,0.5573129,2213 -211040,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)no1,0,0.37783575,6351 -211073,CCN(CC)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1C,1,0.5437869,2418 -211096,CCn1nnc(NC(=O)c2ccc(Br)o2)n1,0,0.16570453,18519 -211104,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccoc2C)C1,1,0.223031,14210 -211115,Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.36374822,6842 -211127,O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccccc2)C1,0,0.14138049,20344 -211134,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1,0,0.12035403,21663 -211135,CC(=O)Nc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.073057994,23486 -211143,COc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0,0.2674525,11302 -211153,CCn1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09783865,22774 -211156,Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.07887604,23352 -211162,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(/C)c1ccco1,0,0.17524508,17806 -211180,CCc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.074631974,23455 -211185,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1,0,0.17575994,17763 -211190,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N,0,0.1872081,16894 -211191,COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.2850686,10299 -211197,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.12408634,21455 -211204,COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.22537445,14030 -211215,O=S(=O)(c1ccccc1)N(CC(O)CN1CCCC1)c1ccccc1,0,0.2762215,10775 -211230,O=C(COc1ccccc1Cl)NCCCNC(=O)c1cnccn1,0,0.16056833,18956 -211231,CCCc1nnc(SCC(=O)Nc2ccccc2F)o1,0,0.1502379,19723 -211248,CCOC(=O)Cc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1,0,0.17934708,17495 -211263,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1,0,0.1312587,21010 -211269,CCOc1ccccc1NC(=O)COc1ccc2ccc(=O)oc2c1,0,0.2185243,14553 -211270,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.17033075,18178 -211275,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1,0,0.08610439,23165 -211290,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1869956,16910 -211295,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1,0,0.093397334,22929 -211304,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC,0,0.10650704,22388 -211347,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1,0,0.22541691,14027 -211360,O=C(CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1,0,0.09442293,22902 -211368,COc1ccccc1-c1noc(CCCC(=O)NC2CCCCC2)n1,0,0.18381979,17147 -211376,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)n1CC1CCCO1,0,0.1564886,19281 -211377,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,0,0.116755135,21862 -211389,O=C(CCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1,0,0.13211583,20944 -211401,COc1ccc(CN2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.1691856,18255 -211402,COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C(=O)N1CCOCC1,0,0.104716495,22474 -211405,CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccco1,0,0.12386071,21467 -211412,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.11747279,21822 -211425,Cc1cccc(OCc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.13877478,20520 -211435,Cc1cccc(C(=O)C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c1,0,0.116928086,21848 -211459,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1,0,0.17171824,18078 -211460,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)c1,0,0.13314776,20879 -211478,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1,0,0.11302341,22045 -211487,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2)n(C)c1=O,0,0.1692746,18243 -211488,COc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.24926116,12391 -211494,Cc1cc(NC(=O)CCC(=O)N(c2ccc(C)c(F)c2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.08909103,23087 -211502,CCOCCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.07933896,23339 -211503,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1,0,0.19420287,16308 -211504,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1,0,0.25358313,12110 -211506,Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.075660855,23434 -211552,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c(C)c1,0,0.070974454,23523 -211566,CCCC(C(=O)NCC1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13131,21005 -211570,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.20562449,15486 -211576,COc1ccc(C(=O)NNC(=O)CSc2nc(C(C)C)nc3ccccc23)cc1,0,0.329233,8174 -211585,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.13036036,21071 -211599,O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1[N+](=O)[O-],0,0.18821415,16793 -211600,CCOCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.09635165,22819 -211621,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccs1,0,0.2995867,9521 -211642,COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.30563855,9199 -211665,COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(OC)c1,0,0.28649485,10214 -211671,Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.3370658,7845 -211676,Cc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCC2CCCO2)c2ccccc2)c1,0,0.2866385,10205 -211684,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.19954278,15928 -211695,COc1cc(-c2noc(CCC(=O)NC3CCCC3)n2)cc(OC)c1OC,0,0.22876032,13782 -211698,CC[C@H](C)[C@@H](CN[C@H](C)CNC)NCCC(c1ccccc1)c1ccccc1,0,0.40700626,5438 -211699,Cc1ncc2c(n1)-c1cc(F)ccc1SC2,0,0.38573146,6087 -211705,[N-]=[N+]=N[C@@H](CCN1CC[C@H](O)CCC1=O)c1ccccc1,0,0.14680871,19964 -211710,CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2ccccc2S1(=O)=O,0,0.22723852,13898 -211713,CCCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.2610037,11657 -211716,CN(CC(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.15185446,19611 -211727,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1,0,0.09415883,22911 -211737,CC(C)n1nnnc1SCC(=O)Nc1ccccc1F,0,0.13962933,20469 -211753,Cc1cccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.19301434,16395 -211754,CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1,0,0.18698867,16912 -211760,CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc5c(c4)OCO5)C[C@@H]1[C@H]32,0,0.19678614,16113 -211764,CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.18690827,16920 -211767,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23,0,0.16246165,18800 -211781,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccc3)c(C)o2)cc1,0,0.17348915,17956 -211804,CCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2cc3cc(F)ccc3n12,0,0.16306654,18743 -211817,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.085576534,23182 -211830,CCc1ccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.31161487,8921 -211836,CCOC(=O)c1c(S(=O)(=O)N2c3ccccc3CC2C)c(C)n(C)c1C,0,0.3269728,8264 -211846,COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccco2)c1,0,0.051003806,23716 -211860,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)c3C2=O)CC1,0,0.27264553,10988 -211867,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1,0,0.121095344,21620 -211879,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCCC3)nn2c1C,0,0.16151607,18873 -211913,Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1C,0,0.54922223,2348 -211917,COc1ccc(C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.18934122,16699 -211924,CC1CCCCN1CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.12587884,21343 -211936,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c(C)c1,0,0.3529376,7218 -211941,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)cc1,0,0.51310414,2918 -211968,COc1cc(C(=O)NCCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.23345953,13466 -211971,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccco1)CS(=O)(=O)C2,0,0.22518133,14050 -211976,COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1,0,0.57355005,1997 -211977,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccccc1F,0,0.29284927,9856 -211984,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2CC1C,0,0.11746295,21823 -211990,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCc3ccccn3)c(=O)c21,0,0.25816262,11831 -211993,CCc1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.16068311,18946 -212000,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCCC1,0,0.28816333,10126 -212007,CCCc1cc(C(=O)Nc2cc(C)ccc2O)no1,0,0.44214073,4517 -212045,Cc1nn(C(=O)CCC(=O)NCc2ccccc2Cl)c2ccccc12,0,0.1520658,19595 -212050,COc1ccccc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1,0,0.4347072,4722 -212064,Cc1ccccc1-c1nc(CS(=O)CC(=O)NC2CCCC2)c(C)o1,0,0.11896857,21743 -212079,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.22595154,13991 -212086,CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,0,0.4559621,4140 -212112,COc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.22919229,13743 -212116,COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.16818443,18322 -212125,CCc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1,0,0.33870763,7784 -212128,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)cc1,0,0.2520861,12208 -212138,CC(=O)c1ccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)CC2)cc1,0,0.2164563,14692 -212151,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.06600919,23590 -212193,C[C@@H](CN=[N+]=[N-])CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.06951429,23547 -212213,COc1cc(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)cc(OC)c1OC,0,0.21397802,14885 -212228,Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12,0,0.20870802,15264 -212231,CC1CN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC(C)O1,0,0.22797945,13834 -212235,Cc1ccc2cc3cc(C(=O)NC4CCCCC4)oc3nc2c1,0,0.54389197,2416 -212246,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1C,0,0.33156073,8075 -212277,CN(C)c1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1,0,0.18726574,16887 -212280,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.08620215,23164 -212291,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.19241828,16454 -212305,COc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.31210926,8900 -212318,CCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.24152873,12903 -212319,O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3,0,0.35619244,7114 -212322,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1,0,0.15221862,19582 -212327,Cc1ccccc1CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.18747891,16868 -212358,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C,0,0.1570466,19233 -212371,COc1ccc(CNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1,0,0.22862014,13792 -212372,CCN1CCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.4262966,4934 -212374,COc1ccc(CNC(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)cc1,0,0.21106382,15079 -212383,CCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1,0,0.23781623,13139 -212386,O=C(O)CC/C(=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.20863988,15271 -212398,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1OC,0,0.107853256,22322 -212411,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1,0,0.21754861,14618 -212414,CC(=O)Nc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.17523572,17807 -212416,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCOCC2)C1=O,0,0.113034435,22043 -212425,CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)CC32)C1=O,0,0.25684756,11904 -212436,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.24953227,12373 -212439,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.2413899,12912 -212440,Cc1ccc(CNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.2983556,9584 -212442,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(F)cc2F)c2ccccc2)cc1,0,0.31613314,8735 -212444,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(F)cc2F)c2ccc(F)cc2)cc1,0,0.31774807,8670 -212446,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.32302248,8433 -212457,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1,0,0.2925053,9870 -212467,COc1cc(-n2c(C)nc3cc(C(=O)NCC4CCCO4)ccc32)cc(OC)c1OC,0,0.46290076,3985 -212471,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1)C(=O)CO2,0,0.0965714,22815 -212477,Cc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1,0,0.21324271,14930 -212516,CSc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1,0,0.25711778,11890 -212553,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1,0,0.33109355,8095 -212555,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.14132912,20351 -212572,Cc1ccc(C)c(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1,0,0.40602893,5474 -212581,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccncc2)c1,0,0.27295515,10968 -212602,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCC1,0,0.25893888,11778 -212609,CC1CCN(Cc2c(C(=O)N/N=C/c3cccc(C(F)(F)F)c3)nnn2-c2nonc2N)CC1,0,0.5034827,3091 -212613,CCN1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.06056774,23651 -212631,CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1,0,0.26065245,11683 -212637,O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.6531683,1098 -212653,CCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1,0,0.38710833,6038 -212667,Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c1,0,0.11988136,21692 -212668,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(Br)cc2F)c(C)n1C,0,0.1929407,16406 -212713,COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.31823376,8644 -212730,CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1,0,0.3303733,8122 -212748,CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)CC3)sc2n1,0,0.16927174,18244 -212755,COc1ccc(OC)c(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)c1,0,0.22788548,13851 -212761,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O,0,0.2830295,10406 -212770,COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC,0,0.101218455,22638 -212773,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.3885452,5991 -212776,Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1C,0,0.3131753,8855 -212791,O=C(NCc1ccc(Cl)cc1)c1cc2c(s1)CS(=O)(=O)C2,0,0.2499767,12342 -212830,COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3c(OC)cccc34)c2)CC1,0,0.32691938,8266 -212831,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)o1,0,0.26792634,11271 -212835,COc1cc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc(OC)c1OC,0,0.12696624,21284 -212844,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1,0,0.2222861,14266 -212862,Cc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.2355421,13321 -212876,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1,0,0.32263353,8455 -212877,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.2710798,11088 -212884,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2S1,0,0.12665297,21300 -212887,O=C(O)C(Br)CBr,0,0.3014529,9411 -212918,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1F,0,0.16359374,18708 -212919,CCOc1ccc(N(C)C(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.18740366,16874 -212920,CC(C)C1N(C(=O)N(C)C)CCN1S(=O)(=O)c1ccccc1,0,0.22227564,14267 -212921,Cc1ccccc1S(=O)Cc1ccc(C(=O)NCCN2CCOCC2)o1,0,0.31899455,8614 -212948,O=C(Cn1sc2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14318173,20222 -212962,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.08703719,23142 -212973,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCC(C)CC3)nc(C)n12,0,0.17174402,18075 -212978,Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.08137257,23302 -212980,CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn32)s1,0,0.19078839,16579 -212982,COc1cccc(CNC(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)c1,0,0.17632009,17723 -212989,COc1ccc(CNC(=O)c2ccc(CS(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.33962962,7755 -212996,COc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OC,0,0.17906418,17511 -212997,Cc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1C,0,0.20430623,15574 -213017,Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.16000664,18997 -213030,Cc1nnc2c(N3CCN(C(=O)c4ccco4)CC3)nc3ccccc3n12,0,0.20669432,15415 -213054,COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl,0,0.2492438,12393 -213057,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NC1CCCC1,0,0.07506817,23452 -213065,CCC(C(=O)Nc1ccccc1Cl)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.6592872,1044 -213072,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(c2ccccc2)C1,0,0.29331136,9827 -213075,O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2ccco2)on1,0,0.5501298,2330 -213096,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.42633384,4932 -213110,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.35027516,7316 -213116,Cc1ccc2c(c1)N(CC(=O)NC(C)CCc1ccccc1)C(=O)c1cccnc1O2,0,0.30383244,9285 -213120,CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.33898926,7775 -213127,COC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC,0,0.0716792,23513 -213133,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccc(O)cc1,0,0.7612084,423 -213157,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.16588372,18509 -213170,CC1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1,0,0.31229174,8890 -213178,N#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2,0,0.22747864,13880 -213204,C/C(CC(=O)NCCc1ccccc1)=N\NC(=O)COc1ccc(Br)cc1,0,0.15644011,19284 -213205,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1cccnc1,0,0.43492797,4715 -213217,CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1,0,0.26016608,11707 -213222,CN1CCN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)CC1,0,0.06898107,23554 -213223,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCOCC1,0,0.07687083,23408 -213228,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCCCC1,0,0.26199234,11609 -213230,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccco1,0,0.4410854,4544 -213232,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1,0,0.3965022,5771 -213254,Cn1nc(C(=O)Nc2ccccc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.45713204,4111 -213294,NC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)cs1,0,0.23478371,13379 -213301,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4C)n(C)c3nc12,1,0.8554854,148 -213305,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1F,0,0.22413753,14130 -213331,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.32976592,8148 -213333,O=C(CSc1nnc(-c2ccccc2)o1)N1CCCC1,0,0.085907586,23169 -213339,Cc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4scc(C)n4c3=O)CC2)c(C)c1,0,0.25264877,12165 -213353,CCc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1,0,0.45246622,4247 -213360,CC1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.23199944,13551 -213364,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NC3CCCCC3C)C2)C1,0,0.20352797,15636 -213378,CCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.38008943,6276 -213380,CCc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.19433409,16302 -213389,CCCCN(CCCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.08278835,23268 -213390,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1,0,0.30529886,9213 -213396,CNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.5471463,2372 -213403,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC,0,0.48876694,3397 -213407,CCNc1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)oc2ccccc12,0,0.42010653,5092 -213444,COc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.25513154,12008 -213449,Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(C(C)C)cc1,0,0.18045945,17405 -213452,CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1,0,0.14486636,20096 -213457,COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.21604449,14732 -213483,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.17399076,17907 -213502,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc12,0,0.33746442,7831 -213506,CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C)c(Cl)c1,0,0.19245589,16452 -213508,CCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccc(Br)cc21,0,0.62146187,1420 -213515,COc1ccc2cc3cc(C(=O)NC4CC4)sc3nc2c1,0,0.56383896,2126 -213519,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCc1ccccc1,0,0.15737249,19210 -213547,CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4063866,5459 -213552,CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.18877134,16747 -213563,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCC1,0,0.087055415,23139 -213573,CCc1cccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)c1,0,0.26563185,11409 -213574,CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.2722579,11009 -213588,Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1,0,0.09608625,22829 -213593,Cc1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)c1cccnc1O2,0,0.2679849,11266 -213599,CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.16097824,18921 -213601,COc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1,0,0.42181805,5038 -213606,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.16446215,18613 -213641,CCN1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1,0,0.42841384,4882 -213654,COc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccco3)nn12,0,0.26550588,11419 -213665,CCN(CC)CCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.18330783,17180 -213667,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCC2)CC1C,0,0.21611069,14724 -213668,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1,0,0.15139799,19649 -213671,O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCCCC1,0,0.265639,11408 -213677,COc1ccccc1N1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.18365625,17158 -213679,COc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1,0,0.25407466,12082 -213711,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2C)c(OC)c1,0,0.13169655,20978 -213722,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCCC1,0,0.13326299,20871 -213758,CC(C)N(C(=O)c1nn(C)c2c1CSc1ccccc1-2)C1CCCCC1,0,0.40551344,5484 -213760,Cc1ccc(C)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.4726943,3744 -213772,CCC1CCCCN1CCN1C(=O)C2C(C(=O)Nc3ccc(OC)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.24217093,12855 -213785,CCCN(CCC)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.111418664,22138 -213790,CC(C)OCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.13082527,21042 -213793,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)c1,0,0.11281285,22059 -213797,CCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.28333658,10391 -213804,COc1ccccc1NC(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1,0,0.20562097,15487 -213820,Cc1cccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.15029408,19717 -213839,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC(O)CC1,0,0.37436268,6470 -213845,CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)cc1,0,0.24941665,12383 -213847,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.09439249,22905 -213857,O=C(CCc1cccc(Cl)c1)N1CCCC(Nc2ccccc2)C1,0,0.26203412,11607 -213897,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1,0,0.42928374,4858 -213898,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(F)c(F)c2)n1,0,0.15073802,19691 -213905,CCN1CCN(C(=O)c2cc(COc3ccc(C(C)=O)cc3OC)on2)CC1,0,0.1719031,18064 -213907,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N(C)c2ccccc2)cc1,0,0.23046078,13654 -213913,O=C(NCc1cccc(C(F)(F)F)c1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.11245748,22081 -213914,Cc1ccc(C)c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c1,0,0.14971662,19761 -213918,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1,1,0.89547,82 -213928,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1,0,0.10140557,22627 -213931,Cc1nc(C(C)NC(=O)c2cc(COc3ccc(C)c(C)c3)on2)c(C)s1,0,0.63990474,1220 -213932,CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.25653455,11922 -213936,CC1CCCCN1C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.15017368,19730 -213937,COC(=O)c1cc(S(=O)(=O)NCCc2cccc(C)c2)cn1C,0,0.109734684,22233 -213955,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCOC1=O,0,0.07182567,23512 -213962,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16815849,18325 -213973,COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.200537,15874 -213977,COc1ccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c(F)c1,0,0.21877488,14533 -213984,COCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.16394733,18664 -213990,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCC3)=C2)cc1OC,0,0.24482405,12693 -213992,Cc1cc(C)cc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.18205136,17279 -213993,Nc1nonc1C(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1,0,0.20789725,15333 -213996,COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)cc1OC,0,0.08572656,23174 -213999,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1,0,0.18813697,16801 -214007,Cc1ccc(OCc2cc(C(=O)N(C)Cc3cnc4ccccn34)no2)cc1C,0,0.33434573,7959 -214008,Cn1nccc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.25417668,12074 -214022,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.4765441,3663 -214025,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,0,0.23508179,13354 -214027,O=C(c1noc2c1CSc1ccccc1-2)N1CCN(c2ccc(Cl)cc2)CC1,0,0.4737682,3719 -214031,Cc1ncoc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.33498207,7930 -214037,COc1cccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c1,0,0.31909734,8607 -214055,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(F)c1,0,0.118577234,21757 -214072,Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CCCN3CCOCC3)C2)cc1,0,0.13942984,20482 -214093,COc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1OC,0,0.40340015,5548 -214096,COc1ccc(OCc2cc(C(=O)N3CCCCCC3)no2)c(Cl)c1,0,0.21565393,14761 -214100,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1,0,0.33319643,8009 -214119,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccccc1C(F)(F)F,0,0.14339365,20203 -214142,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)c1,0,0.07686361,23409 -214160,COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCC(C)C2C)cc1,1,0.55111355,2315 -214182,COc1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)c(Cl)c1,0,0.4124336,5296 -214193,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1,0,0.24981426,12355 -214202,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2ccccc2F)o1,0,0.093326606,22931 -214209,COC(=O)c1ccc2[nH]c(CO)c(-c3ccccc3)c2c1,0,0.4117362,5325 -214210,CCc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12,0,0.42438674,4979 -214220,Cc1cccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1,0,0.5981389,1689 -214224,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C,0,0.1805622,17393 -214225,Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1C,0,0.3220191,8486 -214227,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3C)cc21,0,0.13489074,20774 -214229,CCc1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.15735002,19214 -214234,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCc2ccncc2)C1,0,0.2259886,13987 -214236,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1C,0,0.16089979,18930 -214248,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cccnc1,0,0.46055132,4040 -214255,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3OC)C2)CCCCC1,0,0.0668927,23577 -214263,O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1,0,0.36849487,6677 -214269,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.14556126,20045 -214273,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.12340779,21492 -214287,Cc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(Br)c1,0,0.22884859,13779 -214289,CSc1cccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.22119977,14353 -214292,COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1OC,0,0.16041692,18970 -214295,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,0,0.23676185,13223 -214300,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)ncn3n2)cc1,0,0.4448006,4430 -214302,Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.14364573,20184 -214305,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cccs1,0,0.24843372,12454 -214335,O=c1c2ccccc2oc2ccc(NCCCn3ccnc3)cc12,0,0.51725614,2840 -214362,COc1ccc(CNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1,0,0.19075428,16585 -214370,COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1861099,16976 -214391,Cc1ccc(OCc2cc(C(=O)N3CCN(C4CCCCC4)CC3)no2)cc1C,0,0.24738279,12529 -214398,O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1,0,0.26028925,11702 -214408,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)CCCN2CCOCC2)cc(OC)c1,0,0.1344024,20813 -214420,CCc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1,0,0.40104988,5617 -214423,CCCc1cc(C(=O)N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)n(C)n1,0,0.31766215,8674 -214444,C=CCn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21,1,0.58479565,1855 -214449,Cn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1,0,0.29931375,9536 -214453,CCCn1ncc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1C,0,0.7943228,290 -214473,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccccc2SC)on1,0,0.2514317,12239 -214475,Cc1cc(C)nc(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.50756377,3020 -214484,Cc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1,0,0.47247556,3751 -214495,COc1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1Br,0,0.2423319,12848 -214521,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1,0,0.09210413,22974 -214540,Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.124886975,21397 -214583,CCOC(=O)Cn1nc(NC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.17019242,18191 -214605,O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2,0,0.32837668,8209 -214618,COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.24339232,12784 -214623,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.33120576,8090 -214630,O=C(c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)cc1)N1CCCC1,0,0.20173788,15787 -214634,COc1cccc(CN2CC(C(=O)NCCSc3nnnn3C)CCC2=O)c1,0,0.08692661,23144 -214656,CCCCc1nc2cc(C(=O)N3CCCCC3CC(=O)OCC)ccc2o1,0,0.2118495,15022 -214660,COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15214321,19590 -214662,CCOC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1,0,0.21955605,14478 -214667,CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)s1,0,0.5811349,1899 -214690,COc1ccc(NC2CCCN(C(=O)c3cn(C)c4ccccc34)C2)cc1,0,0.36032438,6967 -214692,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cs1,0,0.21185245,15021 -214698,Cc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCCCC1,0,0.10785321,22323 -214735,Cc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)n[nH]1,0,0.21164122,15038 -214758,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccc(OC)o2)cc1,0,0.33822742,7804 -214761,CSc1ccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.14540581,20061 -214765,NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1,0,0.13057722,21056 -214786,COc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)c(OC)n1,0,0.31861308,8630 -214789,O=C(CCN1CCCO1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.13634713,20679 -214798,COC(=O)c1ccc([C@@H](O)[C@H](C)C(=O)CC(=O)OC(C)(C)C)cc1,0,0.14566524,20037 -214802,C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccccc1,0,0.15903905,19063 -214804,Cc1ccccc1CN1CCCOCCS1(=O)=O,0,0.16238457,18806 -214820,CC(C)C[C@@H](CO)N1CCNCCC1=O,0,0.24215585,12856 -214825,CCC1COCCS(=O)(=O)N1Cc1ccc(C)cc1,0,0.14571437,20031 -214850,Cc1cccc(CN2CCOCCS2(=O)=O)c1,0,0.15451679,19425 -214883,O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2N1,0,0.26464716,11471 -214884,COC(CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)OC,0,0.10941328,22248 -214889,O=C(NC(=S)Nc1cccnc1Cl)c1ccc(Cl)cc1,0,0.45928514,4057 -214890,CCCN1CCN(C(=O)c2noc3c2COc2ccc(C)cc2-3)CC1,0,0.38306764,6169 -214891,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1cc(OC)c(OC)c(OC)c1,0,0.5572231,2214 -214894,O=C(Nc1cc(Cl)ccc1Cl)c1cc(-c2ccco2)on1,0,0.55629265,2231 -214895,O=C(CNC(=O)c1ccco1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.19705245,16094 -214911,Cc1cc(C)c(S(=O)(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1,0,0.48566663,3469 -214926,CCOc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1,0,0.30711824,9131 -214934,CCCn1c(SCC(=O)NC2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.102615505,22576 -214979,COCCN(C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29020342,9998 -214985,CCC(C)c1ccccc1N1CC(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.26766518,11290 -214987,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)c1,0,0.1640882,18651 -214989,Cc1ccc(C(=O)OCC(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.0893429,23077 -214990,N#Cc1ccc(COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.21910298,14508 -215002,Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(N)=O,0,0.15503393,19395 -215015,COc1cccc(CNC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.16833065,18313 -215043,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1,0,0.29350662,9816 -215054,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1nccs1,0,0.19085336,16575 -215064,CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.19598784,16175 -215074,COc1ccc(CCNC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.12682758,21291 -215080,COc1ccccc1CNC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.092865,22950 -215081,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccncc3)CC2)cc1,0,0.07870722,23357 -215099,O=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccco1,0,0.40885678,5393 -215136,COc1ccc(N2C(=NC(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.27067342,11116 -215144,O=C(COc1ccc(NC(=O)c2cccs2)cc1)c1ccc(F)cc1,0,0.2813569,10496 -215158,COc1ccc(N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1,0,0.24476022,12698 -215163,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.2623624,11588 -215183,COc1ccc(CCNC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.089461476,23071 -215191,COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.06702278,23575 -215197,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1,0,0.25070065,12289 -215251,COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(Br)c3)CC2)cc1,0,0.29472354,9760 -215265,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.104820214,22469 -215268,Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,0,0.27652398,10760 -215274,CCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.14851022,19833 -215285,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1,0,0.33350047,7996 -215295,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.17364293,17939 -215305,COc1cccc2cc(C(=O)OC(C)C(=O)c3ccc(C)cc3)c(=O)oc12,0,0.40983966,5366 -215335,Cc1cc2occ(CC(=O)NNC(=O)c3ccccc3)c2cc1C,0,0.29713887,9647 -215344,COc1ccccc1N1CCN(S(=O)(=O)c2cn(C)nc2C)CC1,0,0.20648357,15430 -215362,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.07331556,23478 -215377,O=C(Nc1ccc(F)cc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.1544895,19429 -215382,COC(=O)c1sccc1NC(=O)c1ccnn1C,0,0.23718578,13194 -215383,C=CCn1c(SCC(=O)NC2CC2)nnc1C1CC1,0,0.07027211,23536 -215384,CCC(C)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.13401264,20832 -215389,C=CCn1c(C)nnc1SCC(=O)Nc1nccs1,0,0.10515857,22453 -215406,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.13149276,20993 -215416,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.20817517,15313 -215432,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccccc1,0,0.24419266,12728 -215440,O=C(NCCc1ccccc1F)C1CC(=O)N(c2ccccc2)C1,0,0.15442549,19435 -215442,O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.34323764,7611 -215458,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.12166895,21583 -215467,COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C#N,0,0.40009204,5656 -215491,Cc1noc(C)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.21093695,15090 -215492,COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.23718666,13193 -215507,O=C(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15893207,19072 -215529,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C(F)(F)F)s1,0,0.21987072,14457 -215538,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.37104166,6597 -215541,Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.31426013,8808 -215545,Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccco2)c1,0,0.19758283,16058 -215553,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.14352798,20194 -215578,O=C(NNC(=O)c1ccncc1)Nc1cccc(C(F)(F)F)c1,0,0.208855,15253 -215584,Cc1cc(C)cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.25543913,11985 -215588,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.18393843,17135 -215589,CS(=O)(=O)N1CCC(C(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.148152,19861 -215594,COc1ccc(C2N(C(C)=O)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.33052346,8116 -215601,O=C(NC(=S)N1CCOCC1)c1ccccc1Cl,0,0.17468546,17852 -215624,Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.16728625,18403 -215625,O=C(N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.13916983,20500 -215632,Cc1ccc2c(C)nc(N/C(N)=N/S(=O)(=O)c3ccccc3)nc2c1,0,0.43228546,4787 -215640,CC12CCC(CC1=O)C2(C)C,0,0.24398118,12742 -215642,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1Cl,0,0.14377002,20168 -215659,Cc1c(Cl)cccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2056008,15488 -215662,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CC1,0,0.13739944,20602 -215668,CC(C)n1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1,0,0.25101078,12264 -215682,Cc1ccc(C(=O)NC(C)c2ccncc2)o1,0,0.2664803,11345 -215703,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)cc1,0,0.29914021,9544 -215704,CCOc1ccc(C)cc1S(=O)(=O)NC1CCCCCC1,0,0.21238363,14986 -215707,COc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10401054,22513 -215720,O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F,0,0.20467415,15560 -215736,Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ncccc23)cc1,1,0.8885772,91 -215746,CC(C)n1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cn1,0,0.13578857,20720 -215750,Cc1ccc(C)c(OCc2cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)no2)c1,0,0.3670815,6737 -215766,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.16434251,18625 -215770,CCc1ccccc1NC(=O)CSc1nc(C)c(C)o1,0,0.27806965,10678 -215771,CCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.3201001,8563 -215779,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC1,0,0.17206734,18050 -215788,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.21899775,14520 -215791,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.17091885,18139 -215798,O=C(NCCc1ccccn1)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.43305394,4761 -215804,Cc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17941584,17488 -215825,COC(=O)c1cccc(C(=O)N2CCCC(C(=O)c3ccccc3OC)C2)c1,0,0.23428406,13415 -215828,CCc1c(C)sc(NC(=O)Cc2ccccc2OC)c1C(=O)N1CCOCC1,0,0.17780705,17599 -215843,O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCCC1,0,0.24104713,12933 -215862,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2c(C)n[nH]c2C)no1,0,0.44056773,4555 -215876,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)c(OC)c1OC,0,0.18447833,17090 -215877,COc1ccc(OC)c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c1,0,0.14093155,20377 -215880,COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1,0,0.16565108,18523 -215887,O=C(c1ccccc1Cl)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.15776159,19171 -215889,Cc1cc(Cl)c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1,0,0.58175516,1891 -215908,Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.11782949,21799 -215935,Cc1noc(C)c1CSCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.121581525,21587 -215939,COCCN1CC(C(=O)NCCc2nc(C)c(C)s2)CCC1=O,0,0.08417474,23230 -215945,CC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.14616294,20006 -215951,CCc1c(C)sc(NC(=O)Cc2ccccc2C)c1C(=O)N1CCOCC1,0,0.17854428,17542 -215954,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cn2)c1,0,0.32849592,8199 -215962,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cn(C)nc3C)CC2)cc1,0,0.20843524,15285 -215977,Cc1cc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1,0,0.2863405,10225 -215987,O=C(c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)N1CCOCC1,0,0.08485534,23208 -216001,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.11120215,22151 -216007,O=C(COC(=O)C1=COCCO1)NCc1ccc(F)cc1,0,0.1514801,19642 -216036,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1,0,0.22666489,13932 -216050,CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,0,0.70834726,685 -216077,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1[N+](=O)[O-],0,0.21686982,14664 -216078,COC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)N=C1C,0,0.5813565,1896 -216081,COC(=O)/C=C1/S/C(=N/NC(=O)c2ccc(OC)cc2)NC1=O,0,0.45751685,4102 -216086,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(F)c1,0,0.21300611,14950 -216088,COc1cc2c(cc1O)CCN(C(=O)CSc1nncn1C)[C@@H]2C,0,0.19900838,15961 -216094,O=C(N/N=C/c1ccncc1)c1sc2ccccc2c1Cl,0,0.56850445,2050 -216106,COc1ccccc1NC(=O)CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S,0,0.4689635,3842 -216141,COc1ccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1,0,0.2344159,13408 -216149,C/C(=N/NC(=O)CNC(=O)COc1ccccc1)c1ccc(Cl)cc1,0,0.22732773,13891 -216153,COc1cc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc(OC)c1OC,0,0.33017704,8134 -216156,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(/C)c1ccc(Cl)cc1,0,0.3647441,6813 -216163,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,0,0.59749126,1699 -216170,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.35539648,7142 -216172,CN1CCN(Cc2c(C(=O)N/N=C/c3cccc(Br)c3)nnn2-c2nonc2N)CC1,0,0.49796194,3196 -216173,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C)c1ccc(OCc2ccccc2)cc1,0,0.3222861,8470 -216184,CCc1c(O)nc(SCC(=O)Nc2ccccc2OC)n(-c2ccccc2C)c1=O,0,0.37110418,6593 -216216,CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccccc2)cc1,0,0.64129305,1207 -216221,CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13020396,21084 -216229,O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1,0,0.45255107,4244 -216257,O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.11069267,22178 -216262,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.30526358,9217 -216279,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,0,0.23392037,13441 -216284,COc1ccc(N2CCN(C(=O)COC(=O)c3ccco3)CC2)cc1,0,0.11754098,21813 -216285,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1,0,0.21977028,14466 -216298,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.21826163,14571 -216301,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.1922418,16470 -216302,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)N1CCCC1,0,0.3357072,7900 -216309,CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(F)cc1,0,0.46936554,3836 -216320,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCCC1,0,0.16897523,18267 -216332,Cc1ccc(NC(=O)COC(=O)Cc2cccs2)c(Br)c1,0,0.107172646,22353 -216334,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(Cl)ccc1O,0,0.25999123,11716 -216349,O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1,1,0.9366356,36 -216359,CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCN1C(=O)CSC1=O,0,0.10725995,22345 -216360,CCCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.20932585,15218 -216395,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCOc2ccc(Cl)c(C)c2)cc1,0,0.20661466,15421 -216401,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.26005107,11712 -216417,Cc1cccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c1O,0,0.16811933,18331 -216418,O=C(NNC(=O)c1ccccc1Br)c1ccc2nc[nH]c2c1,0,0.4440874,4450 -216419,Cc1csc(NC(=O)C2CSC3(C)CCC(=O)N23)n1,0,0.106913,22362 -216428,O=C(COc1ccccc1)NC1CCCN(Cc2ccccc2F)C1,0,0.18698904,16911 -216445,COc1cccc(N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1,0,0.1479104,19877 -216468,CSc1ccccc1OCc1cc(C(=O)N(Cc2nccn2C)C(C)C)no1,0,0.2686429,11225 -216475,O=C(NC(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.20895611,15240 -216477,COc1ccc2oc(C(=O)NCc3ccco3)c(C)c2c1,0,0.36023092,6972 -216520,C=CCOc1ccccc1CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.20364234,15627 -216525,CCN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.14445555,20124 -216534,COc1ccccc1CN1CC(C(=O)NCCN(C)CCc2ccccc2)CCC1=O,0,0.1362445,20686 -216537,COc1ccc(NC2CCCN(C(=O)CCn3cccn3)C2)cc1,0,0.24277279,12823 -216538,CC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1,0,0.12552345,21362 -216555,CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccccc2OC)c1C,0,0.3236819,8409 -216557,COc1ccccc1NC(=O)COc1ccc2ccccc2c1,0,0.31184444,8913 -216563,CC(C)Cc1cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)n(C)n1,0,0.16200821,18828 -216570,CC(C)c1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1,0,0.14306033,20228 -216573,COc1ccc(Cc2nc3ccc(C(=O)N(C)C(C)c4nccs4)cc3o2)cc1,0,0.36344433,6853 -216579,Cc1cc(Cl)c2oc(C(=O)NCCC3CCCCO3)c(C)c2c1,0,0.4917304,3333 -216585,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccn1,0,0.19785242,16040 -216603,CC(C)c1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.10850704,22298 -216606,Cc1ccc(C)c(C(=O)C(C)OC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)c1,0,0.22531512,14038 -216637,O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCC1,0,0.13004696,21094 -216645,CC12CCC(=O)N1C(C(=O)Nc1ccc(Br)cc1Cl)CS2,0,0.13296747,20885 -216659,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cncs2)C1,0,0.24646075,12589 -216662,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.17712292,17663 -216672,N#Cc1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.1533153,19507 -216677,COCC1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.10839422,22305 -216686,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.2688425,11211 -216693,COc1ccccc1CN1CC(C(=O)NCCN2CCOC2=O)CCC1=O,0,0.095474474,22866 -216694,Cc1cc(OCc2cc(C(=O)NC3CCC3)no2)cc(C)c1Cl,0,0.46277246,3992 -216704,CCCCc1nc2cc(C(=O)NC3CCOC(C)(C)C3)ccc2o1,0,0.3019398,9389 -216722,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O,0,0.22985616,13688 -216745,CCCn1ncc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1C,0,0.08113933,23306 -216753,CN(CCOc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.15905829,19061 -216797,COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1OC,0,0.34496835,7536 -216808,COc1ccccc1CN1CC(C(=O)N(C)CCCn2nc(C)cc2C)CCC1=O,0,0.12204494,21561 -216818,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1,0,0.13844073,20541 -216846,COCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1,0,0.20167236,15793 -216856,CC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1,0,0.2638425,11515 -216870,O=C(NCCn1cccn1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.1447208,20106 -216892,Cc1cc(Cl)c2oc(C(=O)N(C)CC3CCOCC3)c(C)c2c1,0,0.4225967,5020 -216895,COC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.12738813,21264 -216898,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(CSC)o2)C1,0,0.21620405,14716 -216920,COc1cccc(OCc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)c1,0,0.27379176,10920 -216928,O=C(NCc1cnc2ccccn12)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.06978788,23543 -216947,CCn1c(=O)c(CCC(=O)N2CCN(c3ccccn3)CC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21,0,0.13846777,20539 -216966,COc1ccc(-c2cn(CCC(=O)NCc3ccc(C)cc3)c(-c3ccncc3)n2)cc1,0,0.32806915,8224 -216986,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.17742524,17633 -216999,CN(Cc1ccccn1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.07724466,23394 -217006,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)c1,0,0.2241689,14128 -217026,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2nc[nH]c2c1,0,0.25392532,12091 -217038,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(Br)s2)c(=O)[nH]c1=O,0,0.17068921,18157 -217051,CC(C)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.12837102,21195 -217052,COc1ccc(OCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.15301803,19532 -217070,CSCCC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.11501128,21943 -217085,CCCCn1c(N)c(N(CC(C)C)C(=O)CCC2CCCCC2)c(=O)[nH]c1=O,0,0.13151754,20991 -217092,CN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1,0,0.22985083,13691 -217130,COc1ccccc1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09931773,22710 -217140,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1,0,0.11937093,21714 -217147,Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C,0,0.40798536,5417 -217168,Cc1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1,0,0.23992714,13011 -217172,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCC2)c(OC)c1,0,0.10382708,22520 -217220,Cc1ccccc1CC1(CO)CCCN(C(=O)CCN2CCCO2)C1,0,0.12701926,21281 -217237,CCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1,0,0.20320827,15673 -217244,CSCC(C)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1,0,0.14581533,20026 -217245,COc1ccccc1CN1CC(C(=O)N(CCO)Cc2cccs2)CCC1=O,0,0.10906694,22269 -217258,COc1ccccc1CN1CC(C(=O)N2CCCCCCC2)CCC1=O,0,0.110283725,22201 -217272,Cc1ccc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1,1,0.19696471,16097 -217283,COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1OC,0,0.21019794,15144 -217309,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1C,0,0.26293668,11562 -217322,COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.13133985,21002 -217329,CSc1ccccc1OCc1cc(C(=O)NC(C)c2cnn(C)c2)no1,0,0.30858648,9064 -217344,CC(=O)NCCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.09107271,23014 -217345,COc1ccccc1CCc1nnc(CCC(=O)NCC2CCCO2)o1,0,0.103283204,22545 -217346,Cn1nccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.14825289,19848 -217347,CCOC(=O)N1CCN(C2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1,0,0.13118853,21018 -217353,COCC1CCCCN1C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1,0,0.20347811,15643 -217359,Cc1ccc(C)c(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)c1,0,0.33854416,7792 -217369,CCC(NC(=O)c1cc(COc2c(F)cccc2F)on1)c1ccncc1,0,0.44953403,4304 -217403,O=C(NC1CCc2ccccc21)c1cc(COc2cncc(Cl)c2)on1,0,0.42950138,4850 -217411,COc1ccc(CN2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC,0,0.25256613,12169 -217420,CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.39803845,5720 -217423,Cc1cnc(CNC(=O)c2ccc3oc(Cc4ccccc4)nc3c2)[nH]1,0,0.4511956,4284 -217426,COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1,0,0.14752756,19910 -217441,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)nn1C,0,0.086623974,23150 -217442,Cc1ncoc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.15863438,19093 -217447,Cc1cccc(C)c1OCc1cc(C(=O)N2CCN3CCCC3C2)no1,0,0.2649998,11453 -217461,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.18065156,17389 -217463,Cc1nn(C)c(Cl)c1CN1CCCC(C(=O)Nc2cccc(-n3cccn3)c2)C1,0,0.2585539,11811 -217464,COC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.2546228,12042 -217484,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)NCc3ccccc3)cc12,0,0.38597536,6077 -217501,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)Cc3ccccc3)=C2)cc1,0,0.19729595,16083 -217507,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.1218675,21571 -217508,COc1cccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)c1,0,0.5216065,2761 -217511,O=C1COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1,0,0.2715029,11065 -217523,C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc(C)c(C)c2)on1,0,0.14428844,20137 -217543,CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1,0,0.17600295,17744 -217544,CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C)c1,0,0.31117198,8948 -217551,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc2)no1,0,0.1435982,20187 -217564,O=C(CNC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O)c1ccccc1,0,0.35291877,7221 -217566,O=C(NCCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,0,0.21613011,14723 -217573,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)c1C,0,0.1756629,17768 -217574,O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.26114532,11652 -217614,O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1,0,0.2681075,11259 -217655,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(Br)cc1,0,0.40233785,5574 -217657,COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.14566739,20036 -217671,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCN2CCOCC2)c1OC,0,0.10563904,22429 -217682,COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1,0,0.37241465,6547 -217687,COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,1,0.34443906,7555 -217689,COc1ccc(C(=O)NCCCOC(=O)c2ccc(OC)cc2)cc1,0,0.18730353,16879 -217690,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccc1C(=O)O,0,0.118185095,21776 -217705,Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCC3,0,0.20184828,15780 -217713,CCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.25316405,12134 -217726,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC,0,0.22533347,14036 -217731,COc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1,0,0.21299249,14952 -217748,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Br)c2)cc1,0,0.34381485,7583 -217752,O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCCN1CCOCC1,0,0.3055347,9204 -217760,COc1cccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1,0,0.6014714,1638 -217788,COC(=O)c1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13403599,20829 -217791,COc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1Cl,0,0.11102383,22163 -217838,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.19035287,16619 -217844,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCOC(C)C)oc(C)c12,0,0.3386022,7790 -217851,O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.107599296,22336 -217858,COc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccco1,0,0.3654312,6782 -217892,Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c1,0,0.29717368,9646 -217910,C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.14932226,19787 -217918,COCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.26943064,11183 -217922,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCCCCC1,0,0.24093467,12938 -217965,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccs2)cc1,0,0.26581568,11390 -217995,O=C(NC(=S)NCc1ccco1)c1ccc(Br)cc1,0,0.39400876,5854 -218009,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.17630725,17724 -218021,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.11266782,22068 -218039,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-n2cnnc2)ccc1Cl,0,0.3389401,7777 -218047,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1Cl,0,0.11338953,22028 -218120,O=C(c1cccc(-c2ccccc2)c1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,0,0.20535177,15511 -218128,O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.1555994,19340 -218131,COc1ccc(N2CC(C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)c(OC)c1,0,0.37717262,6368 -218134,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C,0,0.2519922,12212 -218136,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncn[nH]1,0,0.12235049,21539 -218159,COc1ccccc1CCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.33133253,8086 -218173,Cc1ccccc1OCCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25413176,12080 -218208,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O,0,0.17543684,17787 -218215,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1,0,0.28123087,10502 -218220,C=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13252299,20914 -218235,Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccccc4Cl)CC3)c2c1C,0,0.2688254,11213 -218255,COc1ccccc1OCCNC(=O)CCNC(=O)c1ccccc1Cl,0,0.12462659,21421 -218261,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.20123915,15827 -218269,CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC,0,0.3524358,7241 -218289,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c1,0,0.27040496,11127 -218295,CC(NC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(F)cc1,0,0.07041218,23533 -218299,O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1O,1,0.75438285,468 -218303,Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C,0,0.50387233,3078 -218315,O=C(NC1CCSc2ccccc21)c1ccccc1Br,0,0.42440724,4978 -218317,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.34729192,7443 -218323,COc1cc(SC)ccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccc(SC)cc1OC,0,0.18475512,17071 -218330,CCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,0,0.19428405,16305 -218331,COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)CC2,0,0.23644695,13245 -218345,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,1,0.42018354,5090 -218346,Cc1ccc2nc3c(cc(C(=O)NC4CCS(=O)(=O)C4)n3Cc3ccccc3)c(=O)n2c1,1,0.9655898,13 -218362,O=C(O)[C@H]1CCCN1C(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.117482476,21821 -218371,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.059320476,23666 -218374,COc1cc(C(=O)NCC(=O)OCC(=O)c2cccc3ccccc23)cc(OC)c1OC,0,0.28908193,10067 -218376,CC(Oc1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24176522,12886 -218380,CCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1OCC,0,0.1089446,22278 -218389,CCOc1ccc(NC(=O)CCC(=O)Nc2nnc(CC)s2)cc1,0,0.1823994,17254 -218393,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CC(C)CC(C)C2)s1,0,0.07870693,23358 -218400,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)s1,0,0.56126934,2160 -218406,Cc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c1C,0,0.12948084,21126 -218415,COc1cc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)cc(OC)c1OC,0,0.5980948,1692 -218420,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.15167473,19624 -218441,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1,0,0.58261335,1880 -218448,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccs1)c(C)n2C,0,0.6966566,755 -218451,Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)c1,0,0.52282697,2744 -218452,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)cc1,0,0.45400015,4198 -218458,Cc1c(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)oc2ccc(F)cc12,0,0.2902821,9995 -218468,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.107340604,22343 -218476,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(C)=O,0,0.10304212,22557 -218484,CCOc1ccc(CCNC(=O)c2cc(C)on2)cc1OCC,0,0.32738245,8247 -218486,CCOc1ccc(NC(=O)CN(C)C(=O)c2cccnc2SC)cc1OCC,0,0.27355298,10935 -218506,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C,0,0.246458,12590 -218517,O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.3539011,7189 -218535,Cc1cccc(C)c1NC(=O)CNC(=O)c1cccnc1,0,0.17013435,18193 -218551,Cc1cccc(OCC(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1C,0,0.19065382,16592 -218561,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.14369503,20178 -218570,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.18182352,17308 -218605,Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cc1,0,0.16284946,18764 -218629,CCc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.2222584,14269 -218636,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)o1,0,0.5167657,2851 -218652,COc1cccc(N2C(=NC(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)c1,0,0.1772812,17648 -218659,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.19435845,16301 -218665,CC(C)[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.20833737,15292 -218666,CCC(C)[C@H](N)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1,0,0.1510568,19672 -218679,CCC(C(=O)Nc1ccc2c(c1)OCCO2)n1nnc2ccccc2c1=O,0,0.2324662,13526 -218690,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)c3ccccc3)CC2)C(C)C)cc1,0,0.13203675,20955 -218693,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1CSc1ccc(Cl)cc1,0,0.49986038,3161 -218709,CC(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.17091335,18140 -218720,COc1cccc(-c2c(NC(=O)c3ccco3)oc3ccc(Cl)cc3c2=O)c1,0,0.6324926,1293 -218756,CN(Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N)C1CCCCC1,0,0.45325705,4223 -218787,Cc1cc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2c3c(c(=O)oc2c1)CCC3,0,0.30327088,9324 -218789,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.14071466,20390 -218792,Cc1nc(SCC(=O)Nc2cccc(C(=O)O)c2)n[nH]1,0,0.11697076,21845 -218796,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,0,0.18786049,16827 -218803,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1,0,0.35946476,6997 -218804,O=C(CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.097324066,22791 -218828,CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.20473358,15553 -218829,Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O,0,0.15216321,19586 -218832,COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1,0,0.15810955,19141 -218843,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCCO4)cc1,0,0.353235,7205 -218857,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.33405802,7975 -218870,CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.6604011,1030 -218886,Cc1c(C)c2ccc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O,0,0.25874436,11799 -218887,CCC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1,0,0.12584557,21346 -218918,Cc1c(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.26663324,11337 -218927,COCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21,0,0.9553881,18 -218935,O=C(COc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.2068008,15408 -218937,N=c1c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.9444429,28 -218944,CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1,0,0.15217641,19585 -218948,Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1,0,0.12817948,21205 -218964,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C)cc1,0,0.44195873,4525 -218966,CCc1noc(C)c1C(=O)N1CCSC1=Nc1cccc(Cl)c1C,0,0.46647412,3886 -218968,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccccc1N1CCCC1,0,0.16128488,18896 -219001,O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccccc1-c1ccccc1,0,0.3394119,7761 -219005,C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.118310735,21771 -219006,COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1OC,0,0.10363418,22528 -219015,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccncc1,0,0.25456247,12044 -219021,C=CCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.12114525,21617 -219022,COc1ccccc1C(=O)NCC(=O)NC(C)CCc1ccccc1,0,0.19122092,16545 -219032,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c([N+](=O)[O-])c1,0,0.15459166,19418 -219042,CCCCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O,0,0.17151128,18095 -219043,CCC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.3303133,8126 -219048,Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2c1C(=O)CCC2,0,0.25414282,12078 -219051,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c2CO1,0,0.103636965,22527 -219061,CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.24580665,12623 -219083,COc1ccc(CCNC(=O)CCOc2ccc(C)cc2)cc1OC,0,0.1501695,19731 -219093,COc1cc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.08578486,23172 -219096,Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1,0,0.26577088,11394 -219115,CCOc1ccccc1N1CC(C(=O)NCCOc2ccccc2OC)CC1=O,0,0.18011004,17425 -219127,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCc1ccccn1,0,0.24886411,12424 -219141,CCCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1,0,0.082126364,23288 -219151,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1,0,0.12012927,21675 -219168,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.13494667,20769 -219171,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1cccc(Cl)c1,0,0.6890581,807 -219186,COCCCn1c(C(=O)N2CC(C)OC(C)C2)cc2c(=O)n3cccc(C)c3nc21,0,0.8358901,184 -219193,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1)C1CC1,0,0.24820931,12469 -219198,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3,0,0.16999528,18203 -219201,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.13259721,20907 -219216,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1F,0,0.10626857,22395 -219244,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.2310081,13612 -219250,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.2033826,15657 -219268,COc1cc(OC)c2cc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)C(C)C)n(C)c2c1,0,0.29448578,9773 -219271,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(C)c2oc1=O,0,0.23087005,13622 -219310,CC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.291927,9905 -219326,C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O,0,0.26489592,11460 -219342,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.40155822,5600 -219344,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.08486245,23207 -219347,COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1,0,0.4065146,5453 -219351,COc1ccc(CN2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.21694906,14655 -219356,COc1ccc(CN2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.1955037,16213 -219374,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.2892499,10054 -219389,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1cccs1,0,0.48835737,3413 -219417,O=C(N/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O)c1ccccc1O,0,0.3473254,7441 -219461,COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.15851828,19104 -219465,COc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1,0,0.28699598,10187 -219484,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc(N3CCCCC3)cc1)C2=O,0,0.13451438,20803 -219493,O=C(COC(=O)c1cccnc1Cl)NCCNC(=O)COC(=O)c1cccnc1Cl,0,0.14240062,20273 -219516,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccccc1N1CCCC1,0,0.19091722,16570 -219520,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(F)c(F)c1,0,0.18287796,17210 -219523,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccc(OC)cc2)CC1,0,0.2987332,9567 -219535,CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.8281981,197 -219561,CSc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.12265754,21522 -219573,O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.25332257,12126 -219587,O=C(N/N=C/c1ccco1)c1cc(-c2ccncc2)nc2ccccc12,1,0.7599389,433 -219599,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.24423698,12727 -219603,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1O,0,0.5004362,3151 -219615,O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F,0,0.31805703,8652 -219643,CC(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,0,0.09664008,22813 -219660,C/C(=N\NC(=O)c1ccc(Br)o1)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2,0,0.16820665,18320 -219666,COC(=O)c1cc(NC(=O)CSc2ncn[nH]2)ccc1Cl,0,0.10914089,22261 -219691,O=C1/C(=C/c2ccccc2)SC(=S)N1CCCC(=O)N1CCCCC1CCO,0,0.43563896,4693 -219693,COc1cccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)c1,0,0.4226166,5019 -219710,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)cc1,0,0.18673196,16931 -219723,O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.13809463,20558 -219728,CC1CCCCN1C(=O)c1c([N+](=O)[O-])cnn1C,0,0.22963941,13709 -219734,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Cl)cc1,0,0.10484553,22465 -219741,COc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)c3ccccc3n2)c1,0,0.72548294,589 -219773,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.13127182,21008 -219774,CC1CCN(C(=O)CNC(=O)CNC(=O)Cc2ccccc2)CC1,0,0.14782411,19886 -219779,CN(C(=O)c1ccc(F)cc1)c1ccccc1C(=O)NCc1ccccc1,0,0.17323782,17967 -219784,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1cccs1,0,0.37930125,6300 -219794,CCN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1,0,0.130481,21064 -219795,CC1CCCCN1C(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1,0,0.20640337,15436 -219817,Cc1ccc(C)c(NC(=O)CCC(=O)NN=C2CCCC2)c1,0,0.16589037,18508 -219827,O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.1611793,18903 -219831,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1,0,0.17511095,17818 -219832,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.12515956,21384 -219854,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cccc(Cl)c1)C1CCCO1,0,0.19549201,16214 -219863,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3,0,0.14447522,20122 -219894,COc1ccc(C(=O)COC(=O)COc2cc(C)cc(C)c2)cc1,0,0.21703996,14648 -219898,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1Cl,0,0.47433174,3706 -219907,C=CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.23029481,13663 -219912,N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,0,0.95416266,20 -219920,CCOC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O,0,0.16212346,18821 -219922,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.2835484,10381 -219935,CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1,0,0.41005298,5359 -219943,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccc(CCO)cc4)ccc23)cc1,0,0.41214994,5304 -219945,CC(=O)Nc1ccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1,0,0.26015377,11708 -219957,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c1oc(=O)c1ccccc12,0,0.357703,7063 -219964,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1ccccn1,0,0.22097793,14365 -219976,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(Cl)cc1,0,0.25579062,11964 -219988,COCCN(C(=O)COC(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13093933,21034 -219995,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O,0,0.2337702,13451 -220024,Cc1c(Cl)c(C(=O)N2CCCCCC2)nn1C,0,0.17974383,17464 -220027,Cn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1,0,0.27866268,10645 -220028,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.1344269,20812 -220034,N#C/C(=C\c1c(N2CCN(Cc3ccccc3)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.42144838,5049 -220050,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2OC)N(C)C)cc1,0,0.38341206,6154 -220057,O=C(NCCCSc1ccccc1)c1cccnc1,0,0.20097342,15846 -220063,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccncc2)cc1OCC,0,0.17851867,17544 -220079,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCN1CCOCC1,0,0.17762586,17617 -220084,Cc1cc(OCC(=O)NCc2ccncc2)c2c(C)cc(=O)oc2c1,0,0.28702062,10186 -220097,Cc1c(C)c2ccc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2oc1=O,0,0.22641975,13952 -220104,O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.10458275,22484 -220107,C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1,0,0.14725633,19931 -220122,CCOc1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.21741207,14627 -220123,COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC,0,0.31514734,8775 -220137,Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.20547953,15499 -220142,COc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(C)cc1,0,0.2409293,12939 -220152,Cc1cccnc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14991508,19746 -220200,O=C(NNC(=O)c1ccc(F)cc1F)c1ccc(-n2cnnn2)cc1,0,0.32087305,8538 -220204,CCCN(CCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3150514,8777 -220214,CNc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-],0,0.16259518,18788 -220217,COc1ccc(C(C)=O)cc1COc1cccc2c1OC(C)(C)C2,0,0.3665858,6746 -220233,O=C(Nc1nonc1-c1ccc(F)cc1)c1ccco1,0,0.17480102,17841 -220236,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.18038957,17409 -220243,Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.2351149,13349 -220250,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12,0,0.15557049,19345 -220266,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,0,0.16179024,18851 -220307,COc1cccc(OCC(=O)NNC(=O)c2ccc3ccccc3c2)c1,0,0.37458298,6461 -220341,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCN3CCOCC3)c12,0,0.16489215,18577 -220352,COC(=O)c1ccccc1NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.13443753,20811 -220384,COc1cccc(/C=C/C(=O)NCC2CCCCC2)c1,0,0.2255545,14016 -220398,O=C(NCC1CCCO1)c1ccc(Br)s1,0,0.21781953,14602 -220401,COc1ccc(-c2cc(C(=O)N(C)Cc3ccc(OC)c(OC)c3OC)c3ccccc3n2)cc1OC,0,0.60508335,1596 -220405,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cnc(Cl)c(Cl)c1,0,0.3542098,7169 -220409,CCN(C(=O)C(C)N1C(=O)/C(=C/c2ccco2)SC1=S)C1CCS(=O)(=O)C1,1,0.5557276,2244 -220431,Cn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21,0,0.30878472,9050 -220436,COc1ccccc1CCNS(=O)(=O)c1cn(C)nc1C,0,0.26515126,11442 -220441,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1cc(Cl)ccc1Cl,0,0.14059673,20394 -220451,CC(=O)NC(CC(=O)N1CCN(C(C)=O)CC1)c1ccccc1,0,0.11460666,21967 -220453,COc1cccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.2524728,12176 -220468,Cc1cccnc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.18765779,16850 -220472,COc1ccc2oc(C(=O)N(C)CCOc3ccc(Cl)cc3)c(C)c2c1,0,0.53047127,2632 -220477,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1,0,0.44594285,4395 -220478,Cc1noc(C)c1COc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.19984251,15907 -220484,CSc1cccc(N2CC(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)c1,0,0.42405215,4983 -220513,COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)c(OC)c1OC,0,0.58016574,1910 -220531,Cn1ccsc1=NC(=O)c1ccccc1OC(F)F,0,0.32589266,8313 -220536,COc1ccc(NC(=O)c2oc3ccccc3c2C)cn1,0,0.46321917,3975 -220541,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.13118988,21016 -220610,COc1ccccc1-n1nnnc1SCC(=O)N1CCCC1=O,0,0.11587062,21897 -220633,COc1ccc(Br)cc1CN(C)C(=O)c1ccncc1,0,0.21688046,14662 -220642,CCCNC(=O)c1ccccc1SCc1c(C)noc1C,0,0.13309929,20881 -220653,COc1cc(OC)cc(C(=O)NC2CCSc3ccccc32)c1,0,0.4695158,3828 -220655,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCNC(=O)c2ccco2)c1,0,0.14080447,20386 -220662,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Sc3ccccc3)CC2)c1,0,0.17783584,17597 -220668,Cc1csc(=O)n1CCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14085808,20383 -220676,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.10880709,22287 -220682,CN(C)c1cccc(C(=O)NCCCSc2ccccc2)c1,0,0.21404818,14881 -220717,O=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F,0,0.48059902,3571 -220724,COc1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1OC,0,0.478997,3610 -220725,NS(=O)(=O)c1cc(C(=O)OC2CCOC2=O)ccc1Cl,0,0.21170433,15033 -220733,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1,0,0.23898154,13068 -220738,Cc1ccc(OCC(=O)Nc2c(C)ccc3nsnc23)cc1,0,0.4669882,3877 -220739,COc1cccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.15652017,19279 -220750,CC(C)(C)c1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.3088792,9044 -220752,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)O)CC4)ccc3C2=O)c(OC)c1OC,0,0.2620251,11608 -220776,O=C(CCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccc(O)cc1C(=O)O,0,0.1608503,18937 -220788,O=C(NS(=O)(=O)Nc1ccc(Br)cn1)c1c[nH]c2ccccc12,0,0.4731444,3735 -220811,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCN1CCOCC1,0,0.19436124,16300 -220813,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCN1CCOCC1,0,0.17651156,17706 -220820,O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.18930297,16707 -220823,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c12,0,0.30779386,9099 -220828,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccncc1,0,0.09168123,22991 -220829,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccncc3)CC2)cc1,0,0.07895324,23348 -220831,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCCCC3)C(C)C)CC2)cc1,0,0.117561795,21812 -220833,O=C(Nc1ccccc1)c1ccc(NC(=O)C2CC2)cc1,0,0.22481567,14079 -220839,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.1988634,15972 -220842,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.14905103,19800 -220852,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)ccc1F,0,0.25567886,11971 -220890,CN(C(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)C1CCS(=O)(=O)C1,0,0.44708446,4360 -220893,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)c1,0,0.46144024,4016 -220909,COc1ccc(S(=O)(=O)NNc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.35713625,7084 -220926,Cn1c(CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc(=O)n(C)c1=O,0,0.10779026,22326 -220939,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCCn1ccnc1,0,0.24451923,12714 -220942,Cc1c(OC(C)C(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.19121404,16546 -220950,CCOc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1OCC,0,0.25080565,12280 -220957,CSCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.22824822,13814 -220961,CCOc1cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.22019224,14432 -220962,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(C(F)(F)F)c1,0,0.1754346,17788 -220974,CCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.4452113,4420 -220988,COc1cccc(CNC(=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc2)c1,0,0.38113257,6238 -221007,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCC1CCCC1,0,0.19696435,16098 -221010,CCC1CSC(=Nc2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.21838306,14561 -221012,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)c(C)c1,0,0.2101605,15145 -221015,O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24360467,12771 -221032,COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)c1,0,0.16956015,18221 -221042,CC(NC(=O)[C@H](C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1,0,0.2297208,13703 -221086,C=C(C)CN(CC)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.12728138,21270 -221089,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccccc1,0,0.41206127,5308 -221096,COc1cc(OC)c(C(=O)OCCCOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC,0,0.59501624,1726 -221112,C[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O,0,0.20883355,15256 -221140,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1,0,0.22131227,14342 -221144,COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.87640184,109 -221151,COc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC,0,0.26627538,11365 -221161,COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc(OC)c1OC,0,0.44696954,4365 -221163,CC(C)Cn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc21,0,0.27253985,10992 -221170,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)c3ccccc3)C2=O)cc1,0,0.19878086,15980 -221186,COc1ccccc1N1C(=NC(=O)C(C)Oc2ccccc2)SC2CS(=O)(=O)CC21,0,0.30053362,9470 -221194,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.12923183,21140 -221207,COc1ccc(N2CC(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCC3)CC2=O)cc1,0,0.1239424,21461 -221230,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(Cl)ccc1Cl,0,0.29802653,9598 -221237,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)c1C,0,0.32944548,8163 -221270,COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1)CCS3,0,0.23480548,13377 -221276,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)C1CC1,0,0.19155659,16521 -221281,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.22064348,14399 -221282,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.1381927,20555 -221296,COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)Nc4cccnc4)ccc23)cc1,0,0.29100147,9951 -221299,CC(=O)N1CCN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.19298701,16398 -221310,COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cn1,0,0.582445,1883 -221313,O=C(NCCc1ccc(Cl)cc1Cl)c1cccnc1,0,0.29132047,9937 -221316,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2oc1=O,0,0.26577926,11392 -221366,Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1,0,0.48097554,3563 -221377,CCC(c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C,0,0.20624416,15449 -221380,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1,0,0.19495875,16260 -221383,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.19663565,16123 -221408,CN(C)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.116822466,21858 -221441,Cc1ccc(C(=O)NC(C)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.18372801,17153 -221446,CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1,0,0.32534167,8341 -221447,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1,0,0.14946216,19777 -221449,CCCCc1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.14292401,20240 -221453,COc1ccccc1N1C(=NC(=O)C2CCCCC2)SC2CS(=O)(=O)CC21,0,0.20220342,15755 -221458,COc1ccc(N2CC(C(=O)N[C@H](C(=O)NC(C)c3ccccc3)C(C)C)CC2=O)cc1,0,0.20237969,15743 -221463,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1,0,0.13450961,20805 -221497,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.26410013,11496 -221520,CCc1sc(C(=O)NC(C)C2CCCO2)cc1Br,0,0.1870654,16903 -221531,Cc1ccc(C(C)NC(=O)c2ccncc2)cc1C,0,0.29465246,9763 -221573,O=C(Nc1ccc(F)cc1)NC1CCCCCCC1,0,0.18760645,16855 -221586,Cc1c(Cl)cccc1NC(=O)NN1CCN(C)CC1,0,0.23669046,13234 -221604,COc1ccc(OC)c(NC(=O)N2CCc3ccccc3C2)c1,0,0.2988109,9562 -221641,CCc1ccc(C(=O)N/N=C/c2ccncc2)s1,0,0.44325173,4482 -221647,C/C(=N/NS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12,0,0.4155256,5202 -221659,COc1ccc(/C=N\NC(=O)C2CCCC2)cc1Br,0,0.30948427,9019 -221681,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)c(OC)c1,0,0.26100123,11658 -221682,CCc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1,0,0.2925498,9867 -221691,COCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.3511392,7285 -221696,O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Br,0,0.5227441,2746 -221703,S=C(Nc1ccc(Br)cc1Cl)N1CCCC1,0,0.13617526,20693 -221714,NC(=O)c1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1,0,0.5547325,2258 -221719,CC(C)(O)C(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.59371454,1743 -221755,C/C(=N\NC(=O)Cc1c(F)cccc1Cl)c1cccnc1,0,0.28178373,10462 -221777,O=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.1741647,17893 -221779,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1Cl,0,0.22551748,14020 -221784,COc1cc(NC(=S)N2c3ccccc3CC2C)cc(OC)c1,0,0.46835998,3854 -221788,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.35206538,7255 -221806,CC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,0,0.14183922,20315 -221819,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1,0,0.15712333,19228 -221840,COc1ccc(NC(=O)Nn2cnnc2)cc1OC,0,0.17647025,17709 -221850,CC(=O)Nc1cccc(NC(=O)c2csc(C)c2)c1,0,0.20551744,15497 -221860,O=C(NCCCn1ccnc1)c1ccc(Cl)s1,0,0.2909119,9956 -221862,O=C(Nc1ccccn1)c1ccc(Cl)s1,0,0.3429859,7623 -221896,CC(=O)c1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.41365123,5262 -221898,COc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.49120566,3345 -221913,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1,0,0.4972244,3214 -221917,CCCCc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.17889348,17526 -221927,O=C(NCc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.23836121,13100 -221936,O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2F)cc1)c1ccccc1,0,0.54650366,2383 -221939,COc1ccc(/C=N\NC(=O)c2ccccc2F)cc1COc1ccc(F)cc1,0,0.76587605,401 -221940,O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1,0,0.44036394,4560 -221963,Cc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.39409098,5850 -221964,COc1ccc(/C=N\NC(=O)c2ccccc2OC)cc1COc1c(F)c(F)c(F)c(F)c1F,0,0.7283257,575 -221967,COc1cc(OC)cc(C(=O)N/N=C\c2ccoc2)c1,1,0.5110044,2964 -221973,COc1cccc(C(C)NC(=S)NCc2ccc(F)cc2)c1,0,0.21982455,14460 -221975,CCC(NC(=S)NCc1ccc(F)cc1)c1ccccc1,0,0.30493066,9239 -221982,CCC(C(=O)NC1CCN(C)CC1)c1ccccc1,0,0.19460516,16282 -221992,CCOc1ccccc1NC(=O)c1csc(C)c1C,0,0.37968588,6290 -221997,CCc1ccccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.18612489,16974 -222004,Cc1cccc(NC(=O)NNC(=O)CCc2ccccc2)c1,0,0.20034778,15885 -222009,O=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1,0,0.24814044,12475 -222038,COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1,0,0.16058774,18955 -222039,O=C(NCCCN1CCCC1=O)Nc1cc(Cl)ccc1Cl,0,0.20928344,15220 -222050,CCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCO2,0,0.29882127,9561 -222066,Cc1ccc(C)c(NC(=S)N2CCCC2)c1,0,0.12717263,21276 -222084,Cc1cc(Br)ccc1NC(=S)NC1CCCC1,0,0.23375759,13452 -222085,COc1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,0,0.18171611,17316 -222089,CCOC(=O)c1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.17128651,18111 -222092,Cc1c(NC(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.25721282,11881 -222103,COc1ccccc1NC(=O)NC1CCCc2ccccc21,0,0.20815536,15316 -222106,Cc1cccc(NC(=O)NC2CCCc3ccccc32)c1,0,0.2413476,12914 -222109,S=C(NCCCc1ccccc1)Nc1ccc(Br)cc1,0,0.4948333,3275 -222112,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl,0,0.3786481,6329 -222114,O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.2504224,12309 -222116,COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.16162476,18859 -222139,C/C(=N\NC(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1,0,0.3431005,7617 -222152,CCc1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.20791157,15331 -222154,CCOc1ccccc1NC(=O)NC1CCCCCCC1,0,0.18080683,17374 -222159,CC(=O)c1cccc(NC(=O)NC2CCCCCCC2)c1,0,0.18723552,16890 -222170,CCOc1ccc(NC(=S)N2CCCC2)cc1,0,0.17153339,18092 -222173,FC(F)(F)c1ccccc1NC(=S)Nn1cnnc1,0,0.35257828,7235 -222178,COc1cccc(NC(=S)N2c3ccccc3CC2C)c1,0,0.34028226,7735 -222188,COC(=O)c1sccc1NC(=O)Nc1ccc(C(C)=O)cc1,0,0.22731404,13892 -222200,COc1ccc(NC(=O)NCCCCc2ccccc2)cc1,0,0.25352868,12113 -222202,COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1,0,0.24260858,12832 -222218,COc1ccc(CNC(=S)NC2CCCCC2)cc1,0,0.35831076,7037 -222229,Cc1nc(NC(=O)C2CCCCC2C(=O)O)sc1C,0,0.17561601,17773 -222231,COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC,0,0.25225025,12190 -222243,COc1ccc(NC(=O)Nc2ccon2)cc1OC,0,0.23453239,13397 -222261,CCOC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.20342375,15653 -222263,COC(=O)c1sccc1NS(=O)(=O)c1ccccc1,0,0.23522909,13344 -222272,O=C(/C=C/c1cccc(Cl)c1)NCCCN1CCOCC1,0,0.17149928,18096 -222289,CCCc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.3032186,9327 -222306,NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.384747,6116 -222315,C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.5698749,2041 -222325,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCOCC2)cc1C,0,0.17120863,18118 -222347,CCC(=O)NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.19628537,16152 -222354,COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1,0,0.28177157,10464 -222355,CCN(CC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.29809174,9595 -222369,COc1ccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1,0,0.39586988,5792 -222409,CCOc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1,0,0.56802166,2061 -222412,COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(OC)cc2OC)c1,0,0.22261101,14247 -222414,COc1cccc(OCC(=O)NNC(=O)c2ccc3ccccc3c2O)c1,0,0.6003771,1659 -222428,CCOc1ccccc1NC(=O)NNC(=O)CCc1ccc(OC)cc1,0,0.20935309,15216 -222430,O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(F)cc1F,0,0.45321807,4225 -222444,Cc1cccc(NC(=O)NCc2cccnc2)c1C,0,0.19513169,16247 -222463,COc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCO2,0,0.85000134,157 -222473,COc1cccc2sc3ccc(C#CC4(N)CCCCC4)cc3c(=O)c12,0,0.7376005,544 -222482,CC(=O)n1c(-c2ccccc2)c(CO)c2ccccc21,0,0.4411908,4539 -222495,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1OC,0,0.27950317,10598 -222497,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cccn12,0,0.16158424,18864 -222498,O=C(N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccnc1,0,0.42936927,4857 -222516,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(OCC)c(OC)c2)S3)CC1,1,0.39617267,5778 -222520,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=N)N21,0,0.26837435,11246 -222526,CCc1nonc1NC(=O)c1oc2cc(Br)ccc2c1C,0,0.5185172,2815 -222528,CNC(C)C#Cc1c(-c2cc(OC)c(OC)c(OC)c2)noc1C,0,0.7276886,580 -222567,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCCCC2C)C(=O)[C@]31C,0,0.33533344,7914 -222569,CN(Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1nonc1N)c1ccccc1,0,0.58079237,1904 -222572,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1O,1,0.66305107,1004 -222609,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1,0,0.16873728,18282 -222610,CCOc1ccccc1NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.2188015,14531 -222616,O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.4889607,3389 -222621,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccc(CC(C)C)cc1,0,0.3659574,6769 -222626,Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1,0,0.5393722,2488 -222633,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccncc3)c12,0,0.19207633,16482 -222658,Cc1occc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,0,0.09506444,22881 -222666,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccncc1,0,0.17781621,17598 -222677,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.9714739,6 -222691,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12,0,0.1525699,19555 -222710,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCCN4CCOCC4)C(=O)N23)cc1,0,0.30075625,9456 -222726,Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N12,0,0.21179126,15027 -222751,COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1,0,0.3035713,9301 -222776,COc1ccccc1CNC(=O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1,0,0.23756461,13159 -222785,COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)c1,0,0.21213038,15001 -222786,CC1CCN(C(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)CC1,0,0.1601558,18985 -222793,Cc1cccc2c(=O)c(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)oc12,0,0.44802094,4337 -222799,CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.4621175,4004 -222832,CCN(CC)C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.04844075,23731 -222848,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.971183,7 -222849,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)c(=N)n(CC4CCCO4)c3nc12,1,0.95843756,15 -222856,CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1F,0,0.10309597,22555 -222865,COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CC2,0,0.2833495,10390 -222874,CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OCC,0,0.17339912,17960 -222877,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCN3CCOCC3)ccc12,0,0.067101315,23573 -222883,COc1cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2cc1Cl,0,0.25960392,11741 -222893,CCCc1c(C(=O)N/N=C(\C)CCc2ccccc2)nnn1-c1nonc1N,0,0.2344446,13403 -222913,Cc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2534715,12115 -222925,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCc1ccccn1,0,0.21663572,14684 -222930,CCc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.13145532,20996 -222944,COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1,0,0.11010334,22212 -222982,CN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1,0,0.44708446,4361 -222994,O=C(Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3)NCC1CCCO1,0,0.14667419,19973 -223006,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NC3CC3)CC2)cc1,0,0.06375268,23618 -223010,COc1cccc(CNC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.18876025,16751 -223019,O=C(CC1CCCCC1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.21416071,14872 -223051,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.1683587,18312 -223059,O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(F)cc1F,0,0.11431138,21978 -223061,COc1ccc(S(=O)(=O)NC2CCCCCC2)cc1C(N)=O,0,0.14327206,20215 -223063,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CCC2,0,0.2987094,9569 -223077,CCc1ccc(OCC(=O)NNC(=O)c2cnccn2)c(Br)c1,0,0.2592167,11760 -223081,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(Br)c1,0,0.3836883,6140 -223088,Cc1ccc(O)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1,0,0.41281012,5286 -223092,COc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1,0,0.3578944,7052 -223095,COc1ccc(OCc2cc(C(=O)N(C)Cc3nnc(C)o3)no2)c(Cl)c1,0,0.30358157,9299 -223106,CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.44648188,4381 -223108,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,0,0.120939046,21629 -223116,CCc1[nH]nc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)c1C,0,0.2817167,10470 -223120,CCOC(=O)CC1(NC(=O)C2CCC(=O)N(CCc3ccccc3)C2)CCCCC1,0,0.09633864,22820 -223125,CC(C)n1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1,0,0.28545415,10276 -223141,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2)ncn1,0,0.3729971,6522 -223142,O=C(CSc1ccccc1)Nc1nnc(C2CC2)s1,0,0.18524753,17022 -223176,CCn1ccnc1CN(C)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.073240794,23480 -223180,COc1ccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCOCC2)cc1,0,0.2652854,11433 -223185,Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)s1,0,0.34322095,7612 -223194,Cc1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)n(C)n1,0,0.39865908,5700 -223203,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.27514464,10845 -223206,Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)NC3=O)cc2)cc1,0,0.53404987,2574 -223229,Cc1cc(C)c2c(CC(=O)NNC(=O)c3ccccc3)coc2c1,0,0.31354004,8843 -223243,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1,0,0.46675724,3881 -223248,O=C(NCCc1ccccc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.2596154,11739 -223267,COc1cccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1OC,0,0.42504776,4959 -223276,COc1ccc(C(=O)N(C)CCCC2CCCC2)cc1OC1CCN(C(C)=O)CC1,0,0.105368204,22441 -223278,Cc1ccc2oc(C(=O)N(Cc3ccncc3)CC3CCCO3)c(C)c2c1,0,0.3610148,6939 -223285,COc1cc(Cl)ccc1OCc1cc(C(=O)NCc2cc(C(C)C)no2)no1,0,0.47903162,3608 -223305,CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1,0,0.10028566,22683 -223309,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc1,0,0.12357979,21484 -223311,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(C)CSC)CC1,0,0.16478306,18586 -223323,COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)ccc1O,0,0.36344653,6852 -223331,CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O,1,0.7947282,288 -223333,O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN2CCCC2C1,0,0.36139604,6927 -223341,O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccc(O)cc1,0,0.53909165,2492 -223349,COc1cccc(C(=O)NNC(=O)/C=C/c2ccccc2)c1,0,0.4851464,3480 -223356,O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.20941624,15210 -223357,Cc1c(NC(=O)c2ccccc2NC(=O)COc2ccccc2)cccc1C(=O)O,0,0.12703578,21280 -223368,Cc1cc(C(F)F)nn1CC(=O)NC1CCCC1,0,0.1890037,16725 -223375,O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCC1,0,0.23630808,13260 -223407,CCn1cc(S(=O)(=O)Nc2ncccn2)cn1,0,0.15984808,19010 -223415,O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12,0,0.39839157,5711 -223435,Cc1ccccc1OCC(=O)N/N=C1\CC(=O)CC(C)(C)C1,0,0.10408191,22507 -223440,C=CCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.15766902,19174 -223443,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCOCC2)cc1,0,0.23542297,13332 -223450,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1,0,0.17095323,18137 -223458,COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N,0,0.29321176,9836 -223478,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.23817924,13118 -223510,CCN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.16433933,18626 -223517,CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1,0,0.09123951,23006 -223526,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)c1,0,0.17468286,17853 -223547,COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1Br,0,0.35917756,7007 -223577,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1,0,0.10553731,22432 -223581,COC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)OC,0,0.08220078,23285 -223584,O=[N+]([O-])c1ccc(Cl)cc1,0,0.3091401,9038 -223614,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1,0,0.25371236,12101 -223615,O=C(Nc1ccc(Br)cc1)Nn1cnnc1,0,0.2563688,11935 -223621,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.18448351,17088 -223632,N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.48450515,3494 -223636,Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C,0,0.47204033,3767 -223666,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1,0,0.7444552,519 -223688,COc1ccc(CCC(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1,0,0.27296615,10966 -223706,CCOc1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.27329114,10946 -223718,O=C(NCc1cccnc1)Nc1ccccc1Cl,0,0.24668464,12574 -223740,COC(=O)c1sccc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.22175293,14311 -223745,COc1ccc(NC(=O)N2CCCc3cc(C)ccc32)c(OC)c1,0,0.41403538,5251 -223746,CC(=O)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.15283686,19544 -223749,COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC,0,0.20344312,15649 -223752,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1,0,0.34977436,7336 -223767,COc1ccc(CNC(=O)c2ccncc2)cc1,0,0.20926666,15222 -223770,O=C(NCCc1ccc(Cl)cc1)c1ccc(Br)s1,0,0.33685315,7851 -223776,O=C(CCC(=O)n1ncc2ccccc21)N1CCCCC1,0,0.15904835,19062 -223778,O=C(NCc1ccc2c(c1)OCO2)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.1978353,16042 -223785,O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.29979882,9506 -223803,Cc1cccc(NC(=O)COc2ccccc2C(=O)NC(C)c2ccccc2)c1,0,0.25376478,12098 -223813,COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1,0,0.80508643,254 -223816,COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1,0,0.8495408,158 -223833,COc1ccc(-c2oc3cccnc3c2/C=C/c2ccc(OC)c(OC)c2)cc1,1,0.77136153,379 -223840,COc1cccc(OCc2cc(C(=O)N(C)Cc3nc(C)cs3)no2)c1,0,0.43723017,4645 -223841,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)o1,0,0.42626688,4936 -223844,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2c(F)cccc2F)on1,0,0.35154897,7269 -223906,CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.20216282,15757 -223912,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1,0,0.21250953,14979 -223913,Cc1cccc2nc(CNC(=O)C3CCC(=O)N(Cc4ccccc4F)C3)cn12,0,0.14212687,20290 -223933,COc1ccc(S(=O)(=O)NC2CCCCCC2)c(OC)c1,0,0.1774132,17634 -223940,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)c(OC)c1,0,0.10382708,22521 -223947,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1,0,0.21511807,14798 -223980,O=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.23061301,13642 -223998,Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.070058405,23539 -224017,N/C(=N\OC(=O)CCCc1ccccc1)c1ccc(Br)cc1,0,0.18092546,17368 -224032,O=C(c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,0,0.11988532,21691 -224038,Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)o1,0,0.14251205,20264 -224039,Cc1ccc2c(C)c(C(=O)N(C)Cc3ccncn3)oc2c1C,0,0.2921179,9895 -224041,CCC(NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccc(C)cc1,0,0.49081457,3356 -224043,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C(C)C)no3)cc2)CC1,0,0.13271561,20895 -224070,O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.21514036,14795 -224072,COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2cccnc2)CC1,0,0.12256581,21526 -224076,Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)cc1,0,0.14783598,19885 -224111,COc1ccccc1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15352006,19495 -224116,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.20062792,15867 -224131,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c12,0,0.31056806,8971 -224166,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.2867705,10197 -224182,COCC1CCCCN1C(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.11300611,22047 -224204,Cc1ccc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)o1,0,0.24912365,12408 -224210,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NCCCC1CCCC1,0,0.055176165,23691 -224217,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2)CC1,0,0.13744931,20596 -224218,O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccco2)CC1,0,0.23789755,13134 -224220,COc1ccc(NC2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1OC,0,0.3730082,6521 -224222,Cc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,0,0.26747346,11300 -224241,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1cccs1,0,0.37691832,6378 -224279,CCc1nnc(NC(=O)c2nc(Cl)ccc2Cl)s1,0,0.47928697,3596 -224281,COc1cccc(CN(C)C(=O)c2cc(-c3cccs3)nc3ccccc23)c1,0,0.5321377,2610 -224309,Cc1ccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.22084695,14379 -224318,COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.44162607,4531 -224332,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCc3cccc(C)c3)cc2)cc1,0,0.45191455,4266 -224333,CCOc1ccc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc1OCC,0,0.14947613,19776 -224367,CS(=O)(=O)c1ccccc1C(=O)N(CCc1ccccc1)Cc1ccccc1,0,0.30847043,9071 -224406,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.19272412,16428 -224445,CC(CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.15566729,19336 -224464,Cc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)s1,0,0.5879274,1815 -224489,Cc1ccc(OCC(=O)Nc2ccon2)c([N+](=O)[O-])c1,0,0.21184312,15023 -224497,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2oc1=O,0,0.2169146,14658 -224519,CCCc1ccc2oc(C(=O)NCc3nnc(C)o3)c(C)c2c1,0,0.18121582,17349 -224523,O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.22888117,13775 -224532,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCCN1CCOCC1,0,0.15656072,19275 -224535,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.171202,18119 -224546,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1C,0,0.13271533,20896 -224557,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cnc(C)cn2)cc1,0,0.38795778,6010 -224558,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCC2=NNC(=O)CC2)cc1C,0,0.2654513,11422 -224582,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.2523903,12181 -224591,COc1cccc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)c1,0,0.07402194,23468 -224606,COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.27379417,10919 -224638,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F,0,0.05267238,23705 -224639,O=C1CCC(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)=NN1,0,0.1720743,18047 -224643,Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.53919643,2490 -224655,COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1OC,0,0.40007395,5657 -224659,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1,0,0.34582222,7502 -224676,COc1ccc(CCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.2709472,11099 -224687,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.25556058,11977 -224718,CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C,0,0.4989595,3175 -224726,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(CO)o4)CC3)c2)c1,0,0.62347424,1400 -224729,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1,0,0.49548578,3262 -224737,O=C(NNC(=O)C1CC1)c1cccc([N+](=O)[O-])c1,0,0.10520389,22450 -224738,O=C(NCc1ccco1)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.2678958,11273 -224743,Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)oc2ccc(Cl)cc12,0,0.4218043,5039 -224744,Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1,0,0.07638752,23420 -224759,Cc1ccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCC2=O)cc1C,0,0.1826635,17230 -224760,COc1ccc(NC(=O)CCC(=O)N2CCCC2)c([N+](=O)[O-])c1,0,0.12665936,21297 -224763,CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1OCC,0,0.2101414,15149 -224772,CC1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1,0,0.08710985,23137 -224777,COc1ccc(C(=O)N/N=C\c2ccc(OC)c(COc3ccccc3Br)c2)c(OC)c1,0,0.74721336,506 -224791,COc1cccc(NC(=O)Nn2cnnc2)c1,0,0.21907647,14514 -224793,Cc1ccc(NC(=O)Nc2ccon2)cc1Cl,0,0.26358512,11524 -224802,Cc1nn(C)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1Br,0,0.3819692,6206 -224814,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,0,0.07675593,23410 -224815,O=C(O)c1ccc(NC(=S)NC(=O)c2ccc3ccccc3c2)cc1,0,0.31546748,8757 -224819,O=C(NCc1cn2ccccc2n1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.10656899,22380 -224828,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.4860708,3462 -224834,O=S(=O)(Nc1ccc(Br)cn1)c1ccc(Cl)s1,0,0.3541998,7170 -224838,CN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.20523682,15518 -224839,CCCCc1nc2cc(C(=O)N3CCN(c4cnccn4)CC3)ccc2o1,0,0.28929284,10051 -224843,Cc1cccc(NC(=O)Nc2cnccn2)c1C,0,0.22146603,14329 -224850,CCc1ccc(NC(=O)NCCCN2CCCC2=O)cc1,0,0.1537454,19476 -224853,COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.33503267,7927 -224864,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.3703504,6620 -224866,Fc1ccccc1NC(=S)NCCc1cccc(Cl)c1,0,0.36189464,6912 -224869,COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O,0,0.706515,693 -224883,CC(C)Oc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.3701835,6627 -224896,O=C(NCc1cccnc1)Nc1cccc(C(F)(F)F)c1,0,0.1784117,17550 -224915,COc1ccc(OC)c(NC(=S)N2CCCC2)c1,0,0.095313355,22872 -224917,Cc1cccc(NC(=S)N2CCCCCC2)c1C,0,0.07592473,23423 -224921,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(F)c(Cl)c1,0,0.22548123,14025 -224930,Cc1ccc(C)c(NC(=O)N2CCc3ccccc3C2)c1,0,0.34224105,7648 -224942,CC(=O)NCCNC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12,0,0.5523046,2296 -224951,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)c2ccc(C)cc2)c1,0,0.42308834,5004 -224960,COc1ccc(C)cc1NC(=S)N1CCOCC1,0,0.0716177,23517 -224962,Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCc3ccccc3F)c2c1,0,0.37592033,6416 -224985,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)o2)cc1,0,0.29532844,9733 -224996,CC(=O)c1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.26184273,11617 -225006,CCc1sc(C(=O)Nc2ncccc2O)cc1C,0,0.40087256,5625 -225015,Cn1nccc1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.23401478,13434 -225028,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,0,0.24387564,12750 -225033,COc1ccc(OC)c(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)c1,0,0.72403467,603 -225039,Cc1nc(NC(=O)CSc2nc3ccccc3s2)sc1C(=O)N(C)C,0,0.28253406,10428 -225049,CCOc1ccc(OCCCC(=O)NCCOc2ccccc2OC)cc1,0,0.1024065,22587 -225062,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1,0,0.39408398,5852 -225073,CN(C)c1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1,0,0.16703478,18416 -225074,CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl,0,0.45435783,4188 -225086,COc1ccc(CCN2CC(C(=O)NCCN3CCNC3=O)CCC2=O)cc1,0,0.13789418,20571 -225108,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC,0,0.10219862,22594 -225121,CCc1ccc(C(=O)Nc2nc(C)cs2)s1,0,0.30164227,9402 -225128,Cc1cccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.12735723,21268 -225164,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16588187,18510 -225165,CC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1,0,0.21085988,15095 -225169,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.21621376,14713 -225171,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1,0,0.23656772,13240 -225187,COc1ccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)cc1,0,0.4800587,3577 -225210,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.2949507,9751 -225212,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2CCC2)cc1,0,0.15544929,19352 -225214,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccncc1,0,0.1434121,20200 -225220,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)N2CCCC2)cc1,0,0.3572252,7080 -225222,O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.16053268,18959 -225229,Cc1cccc(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.11251004,22074 -225268,COc1cc([N+](=O)[O-])ccc1NC(=O)NN1CCN(C)CC1,0,0.2082162,15305 -225271,COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=N)oc12,0,0.4658728,3911 -225278,Cc1onc(-c2ccccc2)c1C(=O)N1CCCC1,0,0.22488832,14072 -225279,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.148409,19841 -225289,CCCCCN(C(=O)CCC(=O)OCC(=O)c1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.114633195,21963 -225291,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-n2cnnc2)cc1Cl,0,0.34598947,7494 -225307,CCc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.17463231,17858 -225309,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,0,0.21334691,14919 -225324,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.26078656,11674 -225330,CC(C)Oc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1,0,0.46136752,4017 -225335,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1,0,0.21886668,14526 -225336,Cn1ncc(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17068937,18156 -225338,CC(C)c1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1,0,0.5182847,2818 -225342,COc1ccccc1CCNC(=O)c1ccc(Br)s1,0,0.30214658,9377 -225354,CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.07268177,23491 -225433,CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22832623,13810 -225435,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.13438824,20815 -225442,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)c(O)c1,0,0.30992958,8999 -225447,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCOCC2)cc1C,0,0.1260289,21337 -225451,COc1cccc(C(=O)COC(=O)C2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1,0,0.28069258,10530 -225462,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.09283977,22954 -225463,CCOc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1,0,0.25581068,11961 -225464,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3OC)cc2C1=O,0,0.16155316,18868 -225483,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.25519112,12003 -225493,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl,0,0.3811273,6239 -225495,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.15048788,19707 -225496,O=C(NCCCC(=O)N1CCCCC1)c1ccc(Cl)cc1,0,0.16039261,18972 -225499,CNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.3988008,5693 -225501,COc1cccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)c1,0,0.2823314,10440 -225507,COc1ccccc1NC(=O)C(C)OC(=O)CC1CCCC1,0,0.09435049,22906 -225544,CC(Sc1nnc(-c2ccco2)n1C)C(=O)N1C(C)CCCC1C,0,0.1394149,20484 -225549,CC1CCCCC12NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O,0,0.15524326,19373 -225554,COc1ccc(CCC(=O)NNC(=O)Cn2nc(C)cc2C)cc1,0,0.16200319,18829 -225558,CCn1c(SCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17422457,17889 -225577,COc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.13685934,20644 -225579,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1n[nH]c2ccccc12,0,0.3013045,9418 -225589,CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)NC1CCCCC1C,0,0.11455286,21969 -225595,CCOC(=O)C1=C(COC(=O)c2cccc(Cl)c2)NC(=O)NC1C,0,0.26585904,11389 -225596,CC(OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC1CCCCC1C,0,0.08859312,23095 -225599,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)C1,0,0.23086695,13624 -225616,Cc1ccc(NC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.2938144,9801 -225653,O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccs1,0,0.42721575,4910 -225654,CC(C)c1ccccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.30502087,9231 -225666,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(CC(C)C)s2)cc1,0,0.23869942,13083 -225672,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1c[nH]c2ccccc12,0,0.19607483,16169 -225673,O=C(Nc1ccc(Br)cc1Br)C1CC(=O)N(Cc2ccccc2)C1,0,0.25247908,12174 -225675,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.27208486,11020 -225677,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCO2,0,0.16872552,18284 -225694,COc1cc(NC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)cc(OC)c1,0,0.32004708,8568 -225697,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC(C(=O)O)CC1,0,0.1608782,18931 -225701,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1,0,0.14502253,20083 -225713,COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)cc1F,0,0.11740967,21825 -225725,CN(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.33605862,7886 -225726,CSc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.1768915,17680 -225735,O=C(COC(=O)Cc1cccs1)NCc1ccc(F)cc1,0,0.11641542,21877 -225736,CCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09071967,23027 -225744,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.17044292,18174 -225749,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N,0,0.15220138,19584 -225754,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]c1=O,0,0.15886825,19077 -225762,Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,0,0.6387028,1232 -225767,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.16981927,18214 -225773,CC1CCCC(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)C1C,0,0.17412943,17894 -225778,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.32795352,8230 -225792,O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCC1CCC(C(=O)O)CC1,0,0.22387396,14149 -225794,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C)c2=N)cc1C,0,0.9242257,46 -225801,COc1ccccc1-n1nnnc1SCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.11383272,22009 -225803,COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.12772007,21247 -225805,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)n1,0,0.42949978,4851 -225813,C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cnccn1,0,0.09376219,22920 -225828,Cc1ccc(NCC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1,0,0.2061556,15454 -225841,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.45052588,4290 -225857,Cn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1,0,0.08047999,23314 -225862,CC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.1789716,17520 -225865,CCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.40870675,5395 -225869,O=C(COc1ccc(Br)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.21770945,14607 -225895,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c(O)c1,0,0.29946238,9530 -225897,COc1ccc(-c2csc(NC(=O)CSCc3c(C)noc3C)n2)cc1OC,0,0.23814967,13120 -225900,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(N)=O)CC1,0,0.2032319,15670 -225912,O=C(NNC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1csc(N2CCOCC2)n1,0,0.26829854,11252 -225925,O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.16378899,18684 -225937,CC(=O)Nc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1,0,0.16483355,18583 -225943,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12117094,21615 -225946,CC(OC(=O)CN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1ccc(F)cc1Cl,0,0.10920751,22258 -225953,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)cc2)NC(=O)NC1C,0,0.42890477,4868 -225977,O=C(CSc1ncccn1)NNC(=O)c1ccccc1,0,0.19195044,16497 -225979,C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cnccn1,0,0.13545606,20742 -225999,O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15972748,19014 -226006,COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.23247857,13524 -226008,CCCOc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.2283237,13811 -226014,COc1cc(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.23132332,13591 -226019,O=C(CCCCCBr)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.15427066,19446 -226040,Cc1cc(C)cc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c1,0,0.50739735,3022 -226050,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.09573799,22848 -226053,Cc1ccc(NC(=O)CSCC(=O)NCCc2ccccc2)cc1,0,0.10992175,22222 -226055,O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.1280402,21213 -226059,CCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.6132796,1506 -226067,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1-c1cccs1,0,0.5164002,2857 -226090,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)c(C)c2c1,0,0.29147637,9928 -226115,COc1ccccc1C(=O)NCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.17936751,17493 -226126,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2C2CCS(=O)(=O)C2)cc1,0,0.23562013,13311 -226127,COc1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1Cl,0,0.18242003,17250 -226130,Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1,0,0.2447857,12697 -226138,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.14370953,20177 -226152,COc1ccccc1OCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.16602156,18498 -226157,O=C(OCc1ccccc1C(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.4559459,4141 -226158,O=C(NNC(=O)c1cc2ccccc2cc1O)NC1CCCCC1,0,0.411122,5339 -226176,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(=O)[nH]c1=O,0,0.23683164,13218 -226185,COc1ccccc1C(=O)NCC(=O)N/N=C(\C)Cc1ccccc1,0,0.28292507,10410 -226196,CCCc1cc(=O)oc2cc(OCC(=O)NCC(O)c3ccccc3)ccc12,0,0.18510321,17028 -226222,CC(Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCOCC1,0,0.10881069,22286 -226230,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2765348,10758 -226248,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.31882238,8621 -226251,CC(NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.29370427,9806 -226252,COc1ccccc1N1CCN(C(=O)COc2cc(C)cc3oc(=O)cc(C)c23)CC1,0,0.39373857,5860 -226254,COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.10023359,22684 -226274,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccco1)c1cc2ccccc2o1,0,0.20762126,15359 -226287,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.11277954,22061 -226290,C[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.13215871,20940 -226320,CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4)ccc3N3CCCC32)C1=O,0,0.3028518,9348 -226334,CN(C(=O)CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)C1CCS(=O)(=O)C1,0,0.41419637,5249 -226335,COc1cccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)c1,0,0.4147639,5229 -226344,CCN(C(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C1CCS(=O)(=O)C1,0,0.4629139,3984 -226358,Cc1c(C)c2c(OCC(=O)N3CCC(C(N)=O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.35843372,7035 -226364,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12,0,0.23468542,13387 -226375,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.21995766,14448 -226379,Cc1cccc(/C=N/NC(=O)c2cc(C)nc3ccccc23)n1,0,0.7567962,459 -226381,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccnn1C,0,0.6134248,1502 -226393,Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CCC2,0,0.2686323,11226 -226394,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1ccccn1,0,0.32014725,8561 -226401,COc1ccc(-c2nonc2NC(=O)c2oc3ccccc3c2C)cc1OC,0,0.52971894,2644 -226402,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.18110217,17354 -226429,O=C(CCCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.18860103,16763 -226441,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12,0,0.21182373,15026 -226444,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1,0,0.32661054,8283 -226445,Cc1c(C(=O)N(C)c2ccccc2)oc2c1C(O)CC(C)(C)C2,0,0.23965421,13027 -226446,CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1,0,0.17339273,17961 -226456,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.30225104,9372 -226469,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCCC1,0,0.21942043,14485 -226480,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1,0,0.18551382,17004 -226489,COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1,0,0.1822093,17270 -226500,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCC1,0,0.089113384,23085 -226518,O=C(Nc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.1385816,20531 -226527,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.22655027,13939 -226532,CCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12,0,0.10332951,22542 -226538,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c(C)c1,0,0.116863035,21856 -226552,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1,0,0.23410901,13427 -226564,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCN1CCOCC1,0,0.15375131,19475 -226576,CC(NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C)c1ccccc1,0,0.31324443,8852 -226577,O=C(c1ccccc1F)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.15613738,19303 -226589,CCCc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccc(OC)cc34)ccc12,0,0.4432287,4483 -226605,CC(C)Oc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1,0,0.10050478,22678 -226617,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.22064348,14400 -226619,O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccccc1,0,0.08368715,23242 -226623,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)C)cc1,0,0.12172306,21581 -226626,COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccc(Cl)s3)nnn2-c2nonc2N)c1,0,0.33450013,7955 -226639,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1,0,0.18337885,17174 -226640,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.2680603,11262 -226649,CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21,0,0.43593282,4681 -226655,Cc1ccc(C(=O)N=c2sccn2C)cc1C,0,0.30084336,9449 -226656,COCC(C)n1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.39022875,5943 -226670,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)c1CNc1ccccc1,0,0.62552553,1375 -226674,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.36472636,6815 -226684,O=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.16130722,18894 -226685,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCN(c2ccccc2)CC1,0,0.23956604,13034 -226691,Cc1nc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2cc1Br,0,0.14174686,20318 -226722,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)n(C)n1,0,0.23119064,13597 -226724,COc1cccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)c1OC,0,0.107749335,22328 -226731,CCC(C)c1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1,0,0.25856233,11810 -226732,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C,0,0.23765017,13153 -226740,c1ccc(-c2cc3ccccc3[nH]2)cc1,0,0.48197758,3541 -226770,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2ccc(Br)cc2)c1,0,0.37080112,6602 -226771,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1,0.96637595,10 -226776,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSC(=S)N2CCCC2)c1,0,0.21879749,14532 -226785,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.22068106,14395 -226817,CN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2)CC1,0,0.3980664,5719 -226821,O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.2908707,9964 -226824,CN1CCOc2cc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.2662027,11369 -226827,COC(=O)c1sccc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.26599494,11379 -226838,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1,0,0.16743456,18389 -226851,O=C(NNC(=O)c1ccc[nH]1)c1cccc(C(F)(F)F)c1,0,0.22828615,13813 -226852,O=S(=O)(NCCC1=CCCCC1)c1ccc(F)cc1,0,0.19148098,16526 -226874,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cn1,0,0.4556737,4151 -226883,O=C(NCc1cccnc1)c1ccccc1NC(=O)c1c(F)cccc1F,0,0.22717011,13902 -226893,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1,0,0.5578567,2198 -226895,CN1C2CCC1CC(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C2,0,0.4196797,5107 -226899,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.15551536,19348 -226904,COCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,0,0.055521138,23688 -226917,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.16638544,18469 -226921,COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)ccc1O,0,0.5634654,2130 -226928,O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1,0,0.37603465,6414 -226940,CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1,0,0.19220918,16472 -226950,O=C(O)[C@@H]1CCCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.15252936,19558 -226954,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,0,0.2500616,12333 -226965,CCc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3C(=O)O)ccc12,0,0.10834036,22309 -226975,COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3ccc(OC)cc3)[C@@H]2C1,0,0.16019529,18981 -227002,COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1,0,0.23086847,13623 -227017,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Cl)cc2)no1,0,0.31511372,8776 -227028,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.19681361,16110 -227032,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)cc1OC,0,0.37913448,6307 -227038,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.26914728,11193 -227086,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,0,0.22047259,14414 -227091,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0,0.4309278,4826 -227095,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.22025044,14426 -227130,CC[C@@]1(c2ccccc2)C(=O)N(C(=O)OC)N1C(=O)OC,0,0.21182784,15025 -227149,Cc1ccc(CCN2CCN=C2N(C)C)cc1,0,0.274536,10877 -227155,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCC1,0,0.23412837,13426 -227162,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,0,0.24539468,12645 -227169,CC(CCN1CCN=C1Nc1ccccc1)c1ccccc1,0,0.35640272,7108 -227183,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21,0,0.2222015,14274 -227211,COc1cc2cc(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC,0,0.35300338,7215 -227215,CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(Cl)c3Cl)C2C1,0,0.53643113,2540 -227228,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12,1,0.9730574,4 -227236,COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1,0,0.2528802,12152 -227246,CCn1c(O)c(N=NC(=O)CNC(=O)Cc2ccccc2)c2ccccc21,0,0.5016254,3122 -227259,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1CSc1ccccc1,0,0.5091504,2990 -227266,COc1ccccc1-c1nc(C(=O)NCC2CCCO2)cc2c1[nH]c1ccccc12,0,0.7809655,341 -227274,CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1,0,0.19298023,16399 -227276,O=C(CC1C(=O)NCCN1C(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.28600618,10245 -227288,O=S(=O)(NCCc1ccccn1)c1ccc(OC(F)(F)F)cc1,0,0.24553111,12637 -227289,CCSc1ccc(/C(N)=N/OC(=O)c2cccs2)cn1,0,0.20350583,15642 -227292,Cc1c(Br)c(C(=O)NNC(=O)c2cccs2)nn1C,0,0.27108693,11087 -227314,Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1,0,0.4238592,4988 -227328,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)c1ccccc1,0,0.110550344,22183 -227336,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccccc1C,0,0.29910034,9549 -227357,O=C1OC(N2C(=O)CC[C@H]2C(=O)NCC2CCCO2)c2ccccc21,0,0.106454976,22389 -227372,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1,0,0.20647807,15432 -227406,COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC,0,0.6018392,1632 -227413,COc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1,0,0.15751539,19197 -227448,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccccc1,0,0.1356857,20725 -227451,COc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1,0,0.30516315,9223 -227459,COC(=O)c1ccccc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.14894433,19806 -227477,COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.1570428,19234 -227490,CCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)oc1C,0,0.10923727,22257 -227491,O=C(Nc1nnc(C2CC2)s1)c1cc(Cl)sc1Cl,0,0.45011178,4296 -227494,Cn1c(CN(O)S(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F,0,0.29832837,9586 -227498,O=C(O)c1cc2cc(F)ccc2[nH]1,0,0.19152822,16523 -227536,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0,0.36515513,6790 -227543,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,0,0.6487692,1139 -227545,Cc1ccc(Nc2ncccc2C(=O)O)cc1C,0,0.16284443,18766 -227555,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0,0.19823402,16016 -227559,O=C(O)/C=C/C(=O)O,0,0.4626081,3994 -227569,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,0,0.6800191,877 -227628,CCCCCN(C)CC[C@@](O)(P(=O)([O-])O)P(=O)(O)O,0,0.1761781,17735 -227660,O=NN(CCCl)C(=O)NC1CCCCC1,0,0.30880645,9048 -227669,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,0,0.24539378,12646 -227683,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,0,0.5946887,1729 -227693,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,0,0.15818119,19134 -227701,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,0,0.19025174,16624 -227714,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0,0.45922616,4058 -227719,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0,0.19020954,16630 -227730,CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O,0,0.40310544,5557 -227766,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0,0.3714239,6587 -227788,CCCOC(=O)c1ccccc1O,0,0.3730924,6517 -227790,CCCCCc1ccc(C)cc1O,0,0.2917405,9912 -227823,CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,0,0.5663123,2085 -227828,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3425657,7637 -227834,CCCC(=O)Nc1c(I)cc(I)c(C[C@H](CC)C(=O)O)c1I,0,0.27968928,10583 -227840,C[C@H](CN1c2ccccc2Sc2cccnc21)N(C)C,0,0.36819437,6691 -227850,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,0,0.3554956,7139 -227861,CN[C@H](C)CCC=C(C)C,0,0.39721638,5756 -227865,OCCCNc1ccccc1,0,0.28826898,10116 -227878,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0,0.8378805,179 -227909,COC(=O)CCC[N+](C)(C)C,0,0.22498357,14065 -227918,O=C(NCCS(=O)(=O)N1CCCCCC1)c1ccccc1,0,0.23673713,13225 -227926,CC(C)c1nnc(NC(=O)c2ccc3ccccc3c2)s1,0,0.47831184,3623 -227952,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2,0,0.21799618,14588 -227992,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cc(F)ccc1F,0,0.2726896,10987 -227994,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.20724888,15386 -228021,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1,0,0.33866107,7786 -228027,O=C(COc1ccccc1)Nc1nc(-c2ccncc2)cs1,0,0.23333284,13479 -228028,O=C(CSc1nc(-c2ccccc2)ns1)NCC1CCCO1,0,0.10896787,22277 -228037,Cc1cccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.16694441,18429 -228040,COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2,0,0.23962139,13029 -228065,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccccc2C)cc1,0,0.24604817,12613 -228071,O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.19583511,16185 -228074,Cn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2cc([N+](=O)[O-])ccc21,0,0.463683,3966 -228083,COc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC,0,0.44263762,4505 -228091,Cn1c(=NC(=O)CS(=O)(=O)c2ccccc2)sc2ccccc21,0,0.46741453,3871 -228094,Cc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1,0,0.23215647,13540 -228117,Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.1612129,18899 -228120,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CC1,0,0.15156767,19633 -228130,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.19792779,16034 -228136,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2,0,0.12029244,21666 -228149,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.20179355,15784 -228155,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.122305796,21543 -228165,Cc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.13060477,21055 -228173,COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.25876302,11797 -228195,CC(C)Sc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.37334707,6505 -228198,O=C(Nc1nnc(C2=COCCO2)o1)c1cccc([N+](=O)[O-])c1,0,0.34213245,7654 -228199,O=C(CSc1nnc(NC(=O)c2c(F)cccc2Cl)s1)Nc1ccccc1F,0,0.3092664,9030 -228231,COc1ccc(-n2nc3c(c2NC(=O)C2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)cc1,0,0.2561917,11942 -228239,O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2)CC1,0,0.29586193,9708 -228280,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc(F)cc1,0,0.09910091,22716 -228285,O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc2c(c1)OCO2,0,0.112651095,22069 -228287,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1ccc(F)cc1,0,0.06320364,23625 -228292,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCC1CCCO1,0,0.08486943,23206 -228293,CC(=O)Nc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)cc1,0,0.28145963,10490 -228305,Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.16611177,18496 -228306,CCN1CCN(C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.16737804,18393 -228311,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1,0,0.14436208,20131 -228323,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,0,0.5434442,2422 -228329,CS(=O)(=O)c1cccc(-c2nnc(NC(=O)C3=COCCO3)o2)c1,0,0.3171583,8693 -228370,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1F,0,0.27249247,10999 -228382,Cc1cccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1,0,0.27544212,10822 -228383,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.46636504,3888 -228396,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1,0,0.18042602,17408 -228405,CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O,0,0.3202044,8557 -228422,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3)cs2)cc1,0,0.25749555,11868 -228431,Cn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.2216401,14315 -228435,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)c1,0,0.16755705,18376 -228446,CCCCc1nc(SCC(=O)N2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07805708,23375 -228463,Cc1ccc(CNC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.11532937,21931 -228471,Cc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1,0,0.19206804,16484 -228474,COc1ccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)c(OC)c1,0,0.35750878,7069 -228482,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccco3)o2)cc1,0,0.45014864,4295 -228493,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.1652773,18542 -228497,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nncn3n2)cc1,0,0.5367442,2536 -228498,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCOCC1,0,0.06359548,23619 -228514,O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3,0,0.45745823,4105 -228523,CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.184255,17109 -228526,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccccc1,0,0.23164375,13574 -228532,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,0,0.17895538,17523 -228542,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3Cl)co2)CC1,0,0.26046088,11691 -228545,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1,0,0.37656912,6392 -228555,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,0,0.21164225,15037 -228557,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2n1,0,0.19232199,16462 -228598,O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.1513905,19650 -228610,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc2c(c1)OCCO2,0,0.15103126,19674 -228616,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.12950647,21125 -228620,Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)n1,0,0.22847416,13797 -228622,Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)c(=O)n1N,0,0.10215842,22596 -228633,COc1ccc(F)cc1S(=O)(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.10846233,22300 -228662,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCC1CCCO1,0,0.113524765,22019 -228667,CC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C,1,0.36565328,6777 -228678,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)cc1,0,0.2801528,10558 -228704,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.2522289,12194 -228716,Cc1ccc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c1,0,0.3432586,7609 -228733,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.15389137,19468 -228741,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.15688199,19245 -228743,COc1ccccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.18723701,16889 -228756,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1,0,0.26669675,11334 -228765,O=C(NCCCN1CCCC1=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1542078,19449 -228767,CCc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)c1,0,0.11415474,21985 -228782,Nn1c(SCC(=O)Nc2ccccc2)nnc(Cc2ccccc2)c1=O,0,0.17813976,17575 -228787,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2,0,0.609618,1549 -228790,COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.21460335,14840 -228802,Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.1290233,21157 -228807,CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.24508598,12668 -228815,Cc1cc(C)c2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1,0,0.4612802,4022 -228828,COc1cccc2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,0,0.41980317,5102 -228850,Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)ccc1F,0,0.18729404,16880 -228862,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1F,0,0.10959648,22240 -228866,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccs2)c1,0,0.24406193,12736 -228890,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1,0,0.20866245,15266 -228895,COc1ccc(-n2ccnc(SCC(=O)NCc3ccc(C)cc3)c2=O)cc1Cl,0,0.22908068,13750 -228900,Cc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1,0,0.23040643,13658 -228929,O=C(NCCSc1ncc(-c2ccc(F)cc2)[nH]1)c1ccco1,0,0.109776095,22230 -228936,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCC2CCCO2)c1,1,0.21545218,14775 -228978,COc1ccc(CNC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)cc1,0,0.19392356,16322 -228988,COc1ccccc1-n1ccnc(SCC(=O)NC2CCCC2)c1=O,0,0.15923794,19049 -229018,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1,0,0.61342126,1503 -229022,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(Cl)c1,1,0.18347065,17170 -229042,CCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1,0,0.13485429,20779 -229051,Cc1ccc(C)c(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.2506514,12296 -229065,O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.13227114,20932 -229077,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.21122353,15067 -229078,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,1,0.19775641,16048 -229087,CN(C)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.15938023,19042 -229105,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1,0,0.15780082,19168 -229113,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCCC2,0,0.26846218,11240 -229120,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)c1,0,0.11715018,21837 -229130,CCn1c(SCC(=O)N2CCCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.18473001,17073 -229135,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)no1,0,0.17030878,18181 -229137,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CCOC)CC1,0,0.12306187,21507 -229151,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(F)cc1,0,0.21068138,15107 -229155,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.38109308,6241 -229156,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c(C)c1,0,0.30072585,9458 -229158,COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.6127645,1511 -229160,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CCCC1,0,0.29691237,9658 -229179,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,0,0.13302584,20884 -229184,O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12377854,21470 -229186,Cc1ccc(N2CC(NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1,0,0.1374913,20593 -229193,Cc1nc(C)c(-c2ccc(SCC(=O)Nc3cccc(Cl)c3C)nn2)s1,0,0.21727012,14636 -229221,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16854072,18296 -229226,CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3)nc1=O)CCCC2,0,0.2576882,11858 -229230,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(F)cc1,0,0.3405404,7723 -229232,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.15231574,19573 -229239,CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCCC2,0,0.29978067,9509 -229247,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCCC2,0,0.23748444,13168 -229258,O=C(Nc1nnc(SCCN2CCOCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.13595428,20710 -229268,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.32413474,8386 -229276,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1F,0,0.3810555,6242 -229279,Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.635444,1262 -229289,O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccn1,0,0.39581436,5795 -229292,COc1ccccc1CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.6742129,917 -229298,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1,0,0.24275397,12824 -229306,O=C1CC(NS(=O)(=O)c2cccnc2)CN1c1ccc(F)cc1,0,0.13552004,20736 -229313,COc1ccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)cc1OC,0,0.43954974,4578 -229319,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nccs1,0,0.26866448,11221 -229341,Cc1cc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)no1,0,0.24690513,12560 -229350,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(Cl)c1,0,0.18849884,16767 -229358,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2N)c1,0,0.51582474,2874 -229376,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,0,0.15516287,19385 -229381,CC1CCCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.1541157,19455 -229385,O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.16137968,18886 -229392,Cn1c(=O)c(C(=O)N2CCc3ccccc32)cc2cccnc21,0,0.4973854,3207 -229402,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2cccnc2)cc1,1,0.5081833,3007 -229410,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)cc1,0,0.29368266,9808 -229423,O=C(CSc1nc(=O)n2ccccc2n1)Nc1ccc2c(c1)OCCO2,0,0.22555716,14015 -229427,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.23913325,13054 -229442,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2F)c2ccccc21,0,0.22969803,13705 -229452,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CC(C)OC(C)C2)c2ccccc21,0,0.14762223,19903 -229459,O=C(COc1cccc2c1CCNC2=O)Nc1cccc(C(F)(F)F)c1,0,0.24717204,12545 -229462,COc1cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc(OC)c1,0,0.22136292,14337 -229465,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2,0,0.46363246,3968 -229482,Cc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.15190697,19607 -229487,COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2)cc1,0,0.28833854,10114 -229500,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc(F)cc1F,0,0.13628568,20682 -229511,O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccc2c(c1)OCO2,0,0.2039818,15597 -229522,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)cc1,0,0.5251405,2713 -229525,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.62042964,1431 -229542,CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.10570995,22425 -229543,O=C(NC1CCS(=O)(=O)C1)c1cccc(Cl)c1,0,0.24183352,12879 -229555,Cc1ccc(N2CC(NC(=O)C(=O)c3c[nH]c4ccccc34)CC2=O)cc1C,0,0.47381893,3716 -229559,O=C(CSc1nc(=O)n2ccccc2n1)N1CCCc2ccccc21,0,0.20303078,15688 -229572,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.18496132,17047 -229574,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccccc1F,0,0.14853767,19828 -229576,CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC3CCCC3)n12,0,0.09625762,22824 -229579,Cc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c(C)c1,0,0.8911595,87 -229638,CN(C(=O)c1ccc2c(c1)OCO2)C1(C)CCS(=O)(=O)C1,0,0.20227714,15748 -229639,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc(F)cc3)nc12,0,0.21092087,15091 -229651,CN(C(=O)COc1ccc(Cl)cc1)C1(C)CCS(=O)(=O)C1,0,0.24126785,12919 -229656,CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1(C)CCS(=O)(=O)C1,0,0.2753363,10829 -229668,O=C(CCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.27398387,10903 -229678,Cc1c(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2[nH]c1=O,0,0.13786902,20574 -229679,COc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OC)c1OC,0,0.4313411,4815 -229690,CC(C(=O)Nc1ccccn1)N1C(=O)c2ccccc2S1(=O)=O,0,0.24359989,12773 -229709,CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.20610903,15459 -229720,O=C1CCc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2N1CCC3,0,0.27492532,10854 -229726,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,0,0.39993456,5663 -229728,COc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.26879472,11215 -229762,CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.17639549,17715 -229780,O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1,0,0.24137667,12913 -229798,O=C(NCc1nnc(SCC(=O)N2CCCCC2)o1)c1c(F)cccc1F,0,0.06510315,23599 -229811,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)no1,0,0.109119795,22264 -229813,COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCC2)c1,0,0.18250403,17241 -229823,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccccc2)cc1,0,0.28910497,10066 -229832,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c(OC)c1,0,0.22967914,13706 -229835,Cc1ccc(C(CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1,0,0.348881,7366 -229837,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1,0,0.33609623,7883 -229840,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(C)=O)CCC2,0,0.36352026,6849 -229849,O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1,0,0.16184533,18845 -229856,Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1,0,0.30374232,9289 -229866,CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1,0,0.14805135,19869 -229876,Cc1ccn2c(=O)nc(SCC(=O)Nc3cccc4ccccc34)nc2c1,0,0.4208179,5070 -229900,O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.12190187,21566 -229901,Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.28411952,10349 -229912,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCO2,0,0.1581597,19136 -229913,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccccc1Cl,0,0.14788748,19883 -229919,O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NC1CCCC1,0,0.11168449,22127 -229924,Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)cc1C,0,0.19075832,16584 -229944,CC(=O)Nc1cccc(NC(=O)C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)c1,0,0.287789,10146 -229962,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)cc1OC,0,0.20142542,15818 -229969,CC(C)c1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.075225465,23448 -229989,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc2c1,0,0.28871778,10087 -230002,CC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.13424762,20820 -230008,COc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O,0,0.13603209,20703 -230021,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(C)c(C)c2)no1,0,0.2115166,15041 -230027,Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)no1,0,0.088167466,23108 -230047,CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18288635,17208 -230049,CCOC(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.1063287,22391 -230054,Cc1ccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.32499012,8356 -230058,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.30734697,9117 -230070,COc1ccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.32499012,8357 -230086,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,0,0.4966832,3232 -230090,O=C(NC1CCCCCC1)c1c(O)nc2sccn2c1=O,0,0.20120037,15829 -230095,O=C1CC2(CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)Oc2ccccc21,0,0.49101636,3347 -230100,CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(Cl)cc1)CS(=O)(=O)C2,0,0.29552805,9725 -230125,Cc1cc(Cn2nnc3ccccc32)c(O)c(C(C)(C)C)c1,0,0.37102497,6599 -230129,COc1ccc(Cn2nnc3ccccc32)cc1,0,0.1902966,16621 -230134,Cc1ccc2nnn(Cc3cccc(C(C)(C)C)c3O)c2c1,0,0.40133062,5607 -230136,Oc1ccccc1Cc1c(O)ccc2ccccc12,0,0.66114765,1022 -230165,O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.29309747,9844 -230177,Clc1ccc(C#Cc2cccnc2)cc1,0,0.4796451,3589 -230198,O=P(O)(C(O)c1ccccc1)C(O)c1ccccc1,0,0.29297498,9850 -230215,CC(=O)N1c2ccccc2S(=O)(=O)c2ccccc21,0,0.32294136,8435 -230223,CC(C)(Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1,0,0.45802197,4083 -230225,Cc1ccc(-c2cc(-c3ccccc3)no2)cc1,0,0.60544264,1592 -230226,C#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1,0,0.32401285,8395 -230261,COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.27211154,11019 -230274,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1C,0,0.2506699,12294 -230299,CCN(c1ccccc1C)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.3305683,8113 -230346,CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)SCC2,0,0.14529008,20069 -230362,O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1ccccc1,0,0.29560068,9721 -230366,Cc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc(=O)n2c1,0,0.22157083,14317 -230369,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc(=O)n2c1,0,0.33429936,7960 -230372,Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc2c1,0,0.23779787,13142 -230373,Cc1cccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc12,0,0.18534617,17016 -230380,CCCCN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.14542164,20059 -230382,CCCCN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.47406593,3708 -230383,CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.15592085,19317 -230390,CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.3958317,5794 -230419,C=CCn1nnnc1SCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.08869499,23090 -230431,CC1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.2465196,12585 -230433,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2908441,9965 -230434,CCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cccc(OC)c21,0,0.43248737,4779 -230469,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1,0,0.1922219,16471 -230481,Cc1c(S(=O)(=O)NC(C)c2ccccc2)c(=O)n(C)c(=O)n1C,0,0.2011343,15836 -230483,COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,0,0.1195343,21705 -230485,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.14951055,19774 -230492,CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1=O)SCC2,0,0.13414524,20824 -230498,COc1ccccc1NC(=O)CSc1nccn1Cc1ccc(F)cc1,0,0.21453914,14845 -230511,O=C(COc1ccc(Cl)cc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.21133907,15055 -230517,COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.22665705,13933 -230522,Cc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.22603408,13982 -230526,O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)NCC1CCCO1,0,0.23587729,13293 -230537,CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OC)C2,0,0.6154589,1478 -230546,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1,0,0.11214652,22097 -230553,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.19103578,16557 -230576,COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)c1,0,0.24568811,12627 -230584,COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.3516515,7267 -230593,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Cl)cc1,0,0.32225493,8473 -230601,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c(C)c1,0,0.47483703,3699 -230607,O=C(CSc1ccc(-c2ccco2)nn1)Nc1cccc(F)c1,0,0.1174908,21818 -230618,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)c1ccccc1,0,0.1798332,17453 -230621,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1,0,0.2294803,13721 -230625,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)nn1,0,0.36401168,6835 -230629,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1Cl,0,0.35960406,6989 -230630,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1c(F)cccc1F,0,0.36812013,6694 -230633,COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc(OC)c1OC,0,0.36489812,6805 -230637,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1,0,0.14884488,19813 -230644,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCCC2,0,0.2767009,10750 -230682,CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.17042369,18175 -230712,COc1cccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.239576,13033 -230718,CSc1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,0,0.47754452,3641 -230723,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccncc2)cc1,0,0.57020646,2034 -230760,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1cccc(Cl)c1,0,0.26243377,11584 -230784,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1,0,0.15169565,19622 -230796,CCOc1ccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)cc1,0,0.4817639,3543 -230804,O=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1,0,0.13514943,20754 -230821,CC1CC(C)CN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.23051955,13651 -230834,Cc1nc2cc(Cl)c(Cl)cc2n1-c1ccccn1,0,0.5575916,2206 -230842,N#CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.30030957,9481 -230851,C[C@H]1[C@@H](c2ccccc2)O[C@@H](c2ccccc2Br)N1C,0,0.3704764,6612 -230855,CC(=O)N1CCC(CCCC2CCN(C(C)=O)CC2)CC1,0,0.14034335,20409 -230862,CC(=O)N(CCCNC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.39418846,5848 -230878,Cc1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c(C)c1,0,0.50062114,3145 -230881,COc1cccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.18084455,17373 -230902,CS(=O)(=O)c1ccc(N)c(SSc2cc(S(C)(=O)=O)ccc2N)c1,0,0.51414233,2906 -230908,CCOC(=O)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.32856053,8195 -230914,CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3,0,0.2889242,10076 -230924,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)cc3c2N1CC3,0,0.31569728,8751 -230935,O=S1c2ccccc2Nc2ccccc21,0,0.33454534,7951 -230939,CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2,0,0.2634287,11530 -230943,Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1,0,0.19559076,16205 -230971,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.21472217,14832 -230980,CCNc1nc(NCC)n2c(SCC(=O)Nc3c(C)cccc3C)nnc2n1,0,0.22821808,13817 -231007,COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1OC,0,0.14617075,20005 -231020,COc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,1,0.43847215,4604 -231025,Cc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.13598622,20708 -231034,CSc1cccc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)c1,0,0.20128787,15825 -231041,COc1cccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1OC,0,0.197839,16041 -231042,CC1CCN(c2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn2)CC1,0,0.15160418,19629 -231070,CN(C(=O)CSc1nc2[nH]ncc2c(=O)[nH]1)c1ccccc1,0,0.11189681,22113 -231073,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1,0,0.23315233,13488 -231076,Cc1cn2c(=O)c(C(=O)NCc3ccc4c(c3)OCO4)cnc2s1,0,0.25373146,12099 -231087,Cc1cc(C)c(NC(=O)CSc2ccc(-c3ccccn3)nn2)c(C)c1,0,0.330495,8117 -231120,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3)CC2)cc1,0,0.17265846,18006 -231126,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccn1,0,0.5648567,2106 -231140,COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1,0,0.26174936,11623 -231147,O=S(=O)(c1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.3024503,9363 -231151,CCS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1,0,0.4144746,5240 -231156,CN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1,0,0.19856013,15998 -231160,CCCCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.5180353,2825 -231162,COc1ccccc1CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.60176677,1634 -231166,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.17647095,17708 -231172,O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1N1CCCCC1,0,0.323294,8425 -231202,Cc1nc2cc(NC(=O)c3ccc(Br)s3)ccc2s1,0,0.25674143,11908 -231204,O=C1CCc2cc(NS(=O)(=O)c3ccccc3)cc3c2N1CCC3,0,0.32080305,8540 -231217,O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)NCCc1ccccc1,0,0.21111482,15071 -231226,CC(=O)Nc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1,0,0.17275132,17999 -231248,COc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.22786434,13853 -231274,Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)n1,0,0.2708424,11106 -231282,Nn1c(-c2ccccc2)cc(-c2ccccc2)cc1=O,0,0.5498038,2336 -231289,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,0,0.17365763,17937 -231293,CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.19944295,15940 -231328,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1,0,0.2171844,14641 -231329,Cc1ccc(Cn2ccnc2SCC(=O)NC2CCCC2)cc1,0,0.19133627,16539 -231334,COc1ccccc1NC(=O)CSc1nccn1Cc1ccccc1,0,0.27853486,10656 -231348,CCN(C1CCCCC1)S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.11692702,21849 -231353,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.29782283,9608 -231355,CCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1,0,0.2811784,10505 -231362,O=C(CSc1nc(=O)n2ccccc2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.29672036,9672 -231363,Cc1ccccc1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.14467469,20107 -231366,Cc1ccc(NC(=O)C(=O)NCCCN2CCCC2=O)cc1,0,0.1828113,17216 -231389,COc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.23401031,13436 -231391,CCOc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1,0,0.21929611,14494 -231401,O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cc(F)ccc1F,0,0.5510734,2316 -231421,CN(C(=O)C1CCCCC1)C1CCS(=O)(=O)C1,0,0.18414053,17122 -231429,O=S(=O)(NCC(c1cccs1)N1CCc2ccccc2C1)c1ccccc1,0,0.24602851,12614 -231434,CCCCc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1,0,0.3763542,6402 -231449,O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.23140171,13585 -231460,O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)Nc1ccccc1,0,0.2473799,12530 -231468,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc(F)cc1F,0,0.24087381,12943 -231471,COc1ccc(C)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.14307933,20227 -231479,O=C(CSc1nc2ccccc2o1)N1CCOCC1,0,0.13330239,20869 -231489,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.12993589,21101 -231501,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)Nc2ccccc2F)cc1,0,0.45162737,4270 -231504,CC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13444854,20810 -231520,CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09404505,22915 -231528,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.18487695,17056 -231540,COc1ccccc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2,0,0.28223148,10444 -231543,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(OC)c1,0,0.18780163,16829 -231562,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3F)nnc2n1,0,0.13602775,20705 -231572,COc1cccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.2089046,15247 -231573,Cc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C,0,0.60403574,1610 -231580,CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.5605559,2169 -231595,COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1,0,0.20756917,15365 -231605,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,0,0.12215098,21556 -231608,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,0,0.1624015,18805 -231611,CC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.16046253,18964 -231619,CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.18824378,16788 -231628,COc1ccc2c(c1)C(c1ccc(Cl)cc1)NC(=O)C2,0,0.6125256,1515 -231641,COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1,0,0.21014053,15150 -231648,O=C(NNc1ncnc2c1cnn2-c1cccc(Cl)c1)c1ccco1,1,0.51168305,2949 -231668,O=C(c1ccco1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.23407015,13431 -231681,Cc1csc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)n1,0,0.21064357,15113 -231701,C[C@@H]1[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,0,0.18101305,17360 -231715,COC(=O)c1nccc2c1[nH]c1ccccc12,0,0.49881402,3178 -231735,CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)c1,0,0.3138913,8827 -231774,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.19924863,15949 -231786,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.15167643,19623 -231802,COCCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18168984,17322 -231818,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2OC)C1=O,0,0.16775623,18358 -231828,Cc1ccc(N2CC(C(=O)OCC(=O)NNC(=O)c3ccccc3)CC2=O)cc1,0,0.2286999,13784 -231905,COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.30024683,9486 -231908,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Br)o3)CC2)c(C)c1,0,0.10038341,22681 -231921,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.19332659,16366 -231930,O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.27484417,10861 -231943,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCSc1ccc(F)cc1,0,0.13211267,20947 -231952,COCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17724301,17651 -231954,CCOc1ccc(CCNC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OCC,0,0.19748981,16065 -231982,CCOC(=O)C1=C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)NC(=O)NC1C,0,0.36057106,6953 -231991,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.34157598,7681 -231992,COc1cccc(CN(C)C(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.15162832,19627 -231998,CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.58195096,1888 -232035,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCCCN2CCCC2=O)c1,0,0.16065902,18947 -232069,COc1ccc(C(CNC(=O)COc2ccccc2)N2CCOCC2)cc1,0,0.24860506,12443 -232071,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.102622874,22575 -232081,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCSc1ccc(F)cc1,0,0.14643897,19991 -232099,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.18802962,16808 -232101,CCc1noc(C)c1C(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17541423,17790 -232107,COc1ccc2oc(C(=O)OCC(=O)Nc3ccccc3OC)c(C)c2c1,0,0.32993338,8145 -232126,COc1ccc(C(CNC(=O)CCNC(=O)c2ccccc2OC)N2CCCC2)cc1,0,0.26943427,11181 -232133,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(N)=O)CC2)cc1C,0,0.11388723,22004 -232142,O=C(CCNC(=O)c1ccc(Br)cc1)OCc1ccccc1Cl,0,0.1412433,20355 -232160,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.2175577,14617 -232163,COc1ccccc1OCCNC(=O)C(CCSC)NS(=O)(=O)c1ccccc1F,0,0.22156176,14318 -232197,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)C1COc2ccccc2O1,0,0.20056324,15871 -232218,O=C(COC(=O)C1CC1)Nc1ncc(Cl)cc1Cl,0,0.1863135,16967 -232221,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-],0,0.11555985,21913 -232237,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cccnc1Cl,0,0.18695723,16914 -232239,CC(=O)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1,0,0.20417623,15580 -232240,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.1873966,16875 -232241,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)nc1,0,0.36479872,6808 -232246,CCc1ccc(-c2nc(SCC(=O)NC3CC3)n[nH]2)cc1,0,0.30389825,9283 -232253,Cc1cc(C)c(C(=O)OCC(=O)NC(=O)c2ccccc2)c(C)c1,0,0.28122768,10503 -232263,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1,0,0.16051188,18963 -232294,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.09313625,22937 -232299,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.10751758,22339 -232300,CC(=O)N1CCN(C(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1,0,0.103038974,22558 -232309,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3c(Cl)cccc3Cl)c2)cc1,0,0.33481726,7933 -232364,CCCCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.08120503,23305 -232372,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.20497343,15535 -232375,CN(CC(=O)NNC(=O)c1ccc(Cl)cc1)Cc1ccc(F)cc1,0,0.15531397,19364 -232379,CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1,0,0.2689887,11200 -232381,COc1ccccc1/C=C/C(=O)NNC(=O)c1cc(C)oc1C,0,0.50583684,3048 -232382,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)no1,0,0.04302834,23744 -232384,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1,0,0.085986294,23167 -232385,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.2974977,9629 -232392,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl,0,0.19304782,16393 -232401,COc1ccc(CC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20467204,15561 -232439,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.2569909,11899 -232448,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.16489021,18578 -232461,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(OC)cc3)CC2)cc1,0,0.17784303,17596 -232465,O=C(COC(=O)C1CCC1)Nc1ncc(Cl)cc1Cl,0,0.18243225,17249 -232468,O=C(COC(=O)c1ccccc1NCCO)NCCc1ccccc1,0,0.12639563,21312 -232474,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.1251745,21382 -232483,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nccs2)c1,0,0.46044904,4043 -232484,O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14545631,20055 -232508,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccccc1F,0,0.130577,21057 -232522,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCC(=O)Nc1cc(C)on1,0,0.06651286,23584 -232525,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(F)cc1,0,0.22977479,13694 -232544,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)c1ccccc1,0,0.30513334,9226 -232548,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.388503,5994 -232552,O=C(NCCCN1CCOCC1)c1cc2ccccc2cc1O,0,0.385967,6078 -232574,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)c1ccc(C(C)(C)C)cc1,0,0.11302253,22046 -232581,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.1869136,16919 -232604,COc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.121458106,21594 -232611,O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)o1,0,0.157073,19231 -232614,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)c1,0,0.24956173,12372 -232619,CCOc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.13490868,20770 -232630,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C1=O,0,0.24554825,12635 -232674,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)[nH]c2ccccc12,0,0.30866927,9061 -232689,CCc1noc(C)c1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.27792007,10686 -232714,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccc(Br)cc1,0,0.1708251,18147 -232720,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1=COCCO1,0,0.18861549,16761 -232723,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)NCc1ccccc1,0,0.15449364,19428 -232745,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1ccco1,0,0.33145446,8083 -232748,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.21579652,14752 -232771,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.115393944,21927 -232775,COc1cccc(NC(=O)C2=COCCO2)c1,0,0.23169558,13571 -232790,O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCN1C(=O)c2ccccc2C1=O,0,0.2927442,9857 -232794,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.56511915,2102 -232812,CC(C)OCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2cc(Cl)ccc2c1=O,0,0.09463336,22898 -232814,CN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.32089627,8535 -232816,CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)NC1CC1,0,0.07588364,23424 -232823,CSCCC(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.084649906,23217 -232826,COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1,0,0.14195186,20304 -232827,CC(OC(=O)C1CSC2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1,0,0.085193984,23199 -232834,Cc1csc(SCC(=O)NC(=O)c2ccccc2)n1,0,0.24663463,12578 -232836,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1oc2ccccc2c1C,0,0.50449455,3068 -232846,Cc1ccnc(NC(=O)CCC(=O)c2cccs2)c1,0,0.1590973,19060 -232858,Cc1cccc(NC(=O)CNC(=O)c2cccs2)n1,0,0.18664193,16938 -232869,Cc1ccc(NC(=O)CNC(=O)c2cccs2)nc1,0,0.13337499,20866 -232870,CC12CCC(=O)N1C(C(=O)NCc1ccc(Cl)cc1Cl)CS2,0,0.14287016,20245 -232872,COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N2CCOCC2)c1C,0,0.17681018,17684 -232875,CC(C)CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O,0,0.17010191,18198 -232883,CC(NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1,0,0.087038,23141 -232902,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccccc4F)CC3)c2c1C,0,0.117886566,21795 -232906,O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.10265267,22574 -232915,CCCCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.10671289,22371 -232932,COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.17123355,18115 -232948,CC(Sc1nnc(NC2CCCCC2)s1)C(=O)N1CCOCC1,0,0.08953715,23067 -232979,O=C(NCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.087222025,23135 -232987,CC1CC1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12195047,21565 -232989,Cc1cccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)c1,0,0.0836953,23241 -233021,Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)s2)s1,0,0.13970509,20461 -233046,Cc1ccc(OCCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1,0,0.29926828,9540 -233084,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OCC,0,0.14445224,20125 -233099,N#Cc1ccccc1Sc1ccccc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.3079454,9093 -233110,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1n[nH]c2ccccc12,0,0.31215817,8898 -233112,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cccs1,0,0.16734014,18395 -233120,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.18941638,16689 -233125,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F,0,0.13258915,20908 -233134,Cc1ccc(CN2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,1,0.25533327,11996 -233163,CCOc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1OCC,0,0.14393328,20151 -233177,Cc1cnc(C(=O)OC(C)C(=O)NCc2ccccc2)cn1,0,0.1076131,22335 -233187,COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.23468135,13388 -233195,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1,0,0.2467413,12571 -233198,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1,0,0.110758156,22173 -233200,CCOc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.2167544,14672 -233202,Cc1ccc(SCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1C,0,0.13194226,20960 -233218,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC(C)O1,0,0.17118588,18122 -233240,Cc1cc(C)nc(SCC(=O)N(C)CC(=O)Nc2ccccc2Br)n1,0,0.19472182,16271 -233263,COC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.118640624,21756 -233266,CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.11661402,21868 -233282,CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)c(OC)c(OC)c1,1,0.48064232,3569 -233287,Cc1cccnc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.36189997,6911 -233291,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.11008933,22213 -233309,COc1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1F,0,0.19399276,16315 -233310,CCOC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.14204824,20296 -233323,Cc1cc(SCC(=O)OCC(=O)N2CCCC2=O)c(C)cc1Br,0,0.10211572,22598 -233324,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.15971072,19017 -233360,COc1cc(OC)c(C(=O)OCC(=O)NCCC2=CCCCC2)cc1OC,0,0.15490577,19402 -233371,COc1ccc(C(=O)Nc2ccc(C)cn2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.4607662,4036 -233424,COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC,0,0.1973554,16078 -233429,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)cc1,0,0.1850776,17032 -233437,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N(C)C)c2)cc1,0,0.20870239,15265 -233444,CCOc1ccc(CCNC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCC,0,0.090390295,23034 -233453,COc1cc(-c2nnc(COC(=O)CSCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC,0,0.12975787,21107 -233461,COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1OC,0,0.2606971,11680 -233464,COc1cccc(CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1,0,0.1675402,18378 -233517,CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1,0,0.17751986,17625 -233518,CCOC(=O)C1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1,0,0.18343058,17171 -233520,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1,0,0.09170381,22990 -233524,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(Cl)nc2ccccc12,0,0.26579744,11391 -233532,Nc1c(N(CCC2=CCCCC2)C(=O)c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.20350818,15641 -233533,CCOc1ccc(S(=O)(=O)NCCC(=O)NCCCSc2ccccc2)cc1,0,0.14803776,19871 -233554,CN(Cc1ccccc1F)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.1776893,17609 -233567,CCC(C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.18889,16736 -233572,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.17123355,18116 -233605,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(Cl)cc1F,0,0.1280346,21215 -233611,Cc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1,0,0.2555407,11979 -233631,COc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1,1,0.18258831,17235 -233651,CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(OC)c2OC)NC(=O)NC1C,0,0.28806004,10134 -233658,O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OC1CCCCC1=O,0,0.26128566,11644 -233679,O=C(COC(=O)C1=COCCO1)Nc1ccc(F)c(F)c1,0,0.10456904,22485 -233691,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.2286974,13785 -233728,COc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.105760604,22424 -233743,O=C(OC1CCCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.17442739,17875 -233751,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc(Br)ccc1O,0,0.2729057,10976 -233766,COc1ccc2oc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c(C)c2c1,0,0.25498855,12021 -233774,C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc21,0,0.12743099,21260 -233785,Cc1ccnc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.36202133,6903 -233802,Cc1c(NC(=O)C(C)OC(=O)Cc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.11149726,22134 -233810,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.28096965,10516 -233834,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br,0,0.44468722,4437 -233846,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)c1C,0,0.20412451,15582 -233848,COc1cccc(NC(=O)CN(C)C(=O)COc2cc(C)ccc2Cl)c1,0,0.24395856,12744 -233862,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O,0,0.122447155,21535 -233885,COCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15147224,19643 -233893,Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)nc1,0,0.25761983,11864 -233895,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1,0,0.19337264,16362 -233898,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OCC,0,0.22391583,14148 -233903,Cc1cc(C)cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.123899534,21466 -233904,COc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3Cl)o2)cc1,0,0.26460585,11476 -233906,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCC(C)C)CC1,0,0.12466518,21416 -233923,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(Br)cc2F)c1,0,0.3311899,8091 -233934,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.24652608,12584 -233937,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O,0,0.28575087,10263 -233945,CCn1c(CCC(=O)N(C)CC(=O)Nc2cccc(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.17544167,17785 -233950,COc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)c(OC)c1,0,0.17426449,17886 -233954,COc1cccc(NC(=O)CN(C)C(=O)CC2CC3CCC2C3)c1,0,0.08622721,23163 -233959,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)cc1,0,0.101087645,22646 -233965,COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.32776618,8233 -233971,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1Cl,0,0.15744133,19202 -234010,O=C(Nc1cc(F)ccc1F)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.35500842,7151 -234016,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.16924115,18248 -234020,COc1cc(C(=O)Nc2ccc(F)cc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.12653345,21308 -234025,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.09555357,22862 -234027,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1,0,0.26908994,11195 -234028,CCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.08545528,23191 -234030,Cc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.16181919,18848 -234031,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)c1,0,0.27674305,10748 -234051,COc1ccccc1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.121143766,21618 -234056,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.19066003,16590 -234058,Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.3057213,9194 -234059,Cc1ccnc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1,0,0.8249167,206 -234062,CC(Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccn2)cs1,1,0.41198954,5313 -234063,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.35060313,7301 -234064,NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.19510439,16248 -234068,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.0714893,23519 -234086,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.14816804,19858 -234115,CCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1772158,17654 -234140,Cc1ccccc1C(=O)NCC(=O)OCCOc1ccc(C(C)C)c(C)c1,0,0.17536223,17797 -234142,Cc1cccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1C,0,0.35296142,7216 -234149,CC(OC(=O)/C=C/c1cccc(Cl)c1)C(=O)NC1CCCCC1C,0,0.24683736,12564 -234154,CC(Oc1ccccc1F)C(=O)NNC(=O)CC(C)c1ccccc1,0,0.12780872,21241 -234156,O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCS(=O)(=O)C1,0,0.15505518,19394 -234159,Cc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)nc1,0,0.25479946,12031 -234160,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccccc2)o1,0,0.16291003,18759 -234167,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1c(F)cccc1Cl,0,0.12932818,21135 -234171,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1,0,0.68766236,813 -234177,O=C(NCCOc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.14979024,19755 -234178,COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)c1,0,0.292206,9891 -234208,CCOc1ccccc1N1CC(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O,1,0.23168558,13572 -234220,COc1ccccc1C(=O)COC(=O)c1cnc(C)cn1,0,0.1669801,18424 -234227,CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2csc(C)n2)o1,0,0.21788329,14598 -234245,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1N1CCCCC1,0,0.14966573,19765 -234248,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(-n2cccc2)c1,0,0.2830317,10405 -234257,CSCc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.16785473,18349 -234262,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)NCc2cccs2)cc1,0,0.19014603,16636 -234265,O=C(CNC(=O)c1ccccc1)OCc1nnc(-c2ccccc2)o1,0,0.12860064,21182 -234269,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.13502763,20761 -234270,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)C1=O,0,0.22349991,14171 -234302,O=C(COC(=O)CCC1CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.088321365,23104 -234310,CCOc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1OCC,0,0.09570842,22850 -234327,CCc1cccc(OCC(=O)Nc2ccccc2N2CCCC2)c1,0,0.24231783,12851 -234329,Cc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.16121863,18898 -234332,CN(C(=O)CSc1n[nH]c(-c2cccs2)n1)C1CCS(=O)(=O)C1,0,0.12390236,21465 -234350,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)N1CCOCC1,0,0.0705474,23531 -234356,N#CCCN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1,0,0.15110812,19665 -234367,C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)o3)cc2C1=O,0,0.39840263,5708 -234390,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.22581667,13999 -234398,CC(=O)Nc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.24202299,12863 -234399,O=C(NNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1,0,0.4723659,3757 -234405,Cc1nc(Cc2nnc(SCC(=O)N(C)c3ccccc3)o2)cs1,0,0.1160785,21890 -234420,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.18806398,16805 -234423,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1,0,0.33072665,8107 -234455,Cc1ccc(Cn2nc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2Cl)cc1,0,0.3923309,5894 -234457,CCC(C)N(C(=O)COc1ccc(Cl)c2cccnc12)C1CCS(=O)(=O)C1,0,0.2858283,10258 -234533,CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCCCC1,0,0.08494816,23203 -234537,COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1cccs1,0,0.1018854,22607 -234540,CC(C)CCOc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.18757676,16859 -234543,C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,0,0.2231455,14206 -234554,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCCC2)cc1,0,0.13991708,20448 -234563,O=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19796902,16031 -234579,Cc1cc(C)c2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.19521424,16241 -234600,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1,0,0.3983631,5714 -234618,CCCCCN(C(=O)CCC(=O)OCc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.119929545,21685 -234628,CC(C)(CNC(=O)c1cc2c(s1)CCCC2)N1CCOCC1,0,0.32213312,8482 -234634,Cc1csc(NC(=O)c2oc3ccccc3c2C)n1,0,0.45405707,4197 -234635,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1F,1,0.2244632,14104 -234639,O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1cccnc1,0,0.18843085,16770 -234659,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1,0,0.14653695,19984 -234661,Cc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1C,0,0.18240517,17252 -234696,COc1ccc(CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.22554004,14017 -234701,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,0,0.3145817,8797 -234727,O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.24360467,12772 -234744,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1OCc1ccccc1,0,0.20403622,15590 -234763,Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c1,0,0.34546328,7518 -234765,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c(Cl)cccc12,0,0.3862364,6069 -234770,COCCNc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.14823186,19851 -234797,COc1cccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.16398379,18659 -234805,Cc1ccc(CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.117706515,21809 -234811,COc1ccc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.30752254,9109 -234833,COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.078708015,23356 -234855,N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1,0,0.32061955,8542 -234913,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.15273221,19548 -234922,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.25247708,12175 -234941,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.088779725,23089 -234949,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.22401284,14140 -234950,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Cc1ccccc1,0,0.24061017,12966 -234979,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13045382,21068 -234982,Cc1cccc(C(=O)NCC(=O)OCC(=O)NCCNC(=O)COC(=O)CNC(=O)c2cccc(C)c2)c1,0,0.1122038,22096 -234988,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.09232735,22968 -234989,O=C(COC(=O)c1ccc(Cl)nc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.29518306,9737 -235010,Cc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c(O)c1,0,0.14580508,20028 -235015,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.075506195,23442 -235016,CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.038624234,23754 -235033,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1,0,0.090158686,23044 -235039,Cc1cc(C(=O)C(C)OC(=O)c2cnccn2)c(C)n1-c1ccccc1,0,0.41650495,5182 -235047,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.49702236,3220 -235051,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.18798357,16814 -235086,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.3438674,7579 -235096,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCCCC1,0,0.1843057,17104 -235098,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)cc1OCC,0,0.23190893,13560 -235105,Cc1csc(NC(=O)CSc2nncs2)n1,0,0.13412973,20825 -235109,CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.1963256,16149 -235113,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.17201363,18052 -235128,CCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10593794,22417 -235133,CCC(=O)c1ccc(OCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1,0,0.22795418,13839 -235137,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.11908527,21737 -235140,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1,0,0.13254516,20911 -235144,CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.17817256,17572 -235155,CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1,0,0.20449142,15571 -235167,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.2700945,11148 -235174,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCNS(=O)(=O)c2ccccc2)cs1,0,0.13549867,20738 -235183,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.28476214,10315 -235186,CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.20071302,15862 -235187,CCOc1ccc(C(=O)C(C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.11774407,21806 -235195,CCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O,0,0.33822685,7805 -235202,C#CNC(=O)C1(CC=C)CCNCC1,0,0.18653853,16945 -235216,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.2218399,14303 -235247,O=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1,0,0.10237946,22589 -235262,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.202743,15713 -235263,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccccc3)CC2)cc1C,0,0.17117138,18124 -235266,COc1ccc2oc(C(=O)OCC(=O)NCc3ccccc3OC)c(C)c2c1,0,0.33457726,7950 -235282,COc1cc(SC)ccc1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.12968963,21110 -235283,CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.18085954,17372 -235290,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1,0,0.1957122,16194 -235297,CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccn3)cc2)CC1,0,0.20777212,15345 -235301,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.34014088,7742 -235325,COCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1285695,21183 -235326,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)ccc1Cl,0,0.15758705,19186 -235338,O=C(/C=C/c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21,0,0.2834394,10385 -235340,CC(OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.37963924,6292 -235344,O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cc2N1,0,0.25245273,12179 -235365,C=CCNCc1ccccc1[N+](=O)[O-],0,0.40404174,5520 -235369,COc1ccccc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.4362983,4672 -235391,COc1ccc(C)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.07881185,23355 -235403,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C)o3)CC2)cc1,0,0.16474941,18590 -235418,Cc1ccc(F)cc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.19000751,16644 -235434,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC,0,0.16313289,18738 -235450,CC12CCC(=O)N1C(C(=O)NCc1ccccc1F)CS2,0,0.099490084,22703 -235451,Cc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.17256163,18016 -235455,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCC1,0,0.15243848,19565 -235474,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.10918179,22259 -235501,Cc1cccc(OCCOC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.16231675,18808 -235507,COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.13864739,20526 -235528,CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15241945,19569 -235529,Cc1ccccc1OCCC(=O)OCC(=O)NCCNC(=O)COC(=O)CCOc1ccccc1C,0,0.06551844,23594 -235530,O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.26404768,11501 -235534,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(C)c1,0,0.109949216,22219 -235565,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,0,0.1322336,20935 -235599,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.19442405,16295 -235604,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1,0,0.09990125,22693 -235606,O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.44014677,4568 -235620,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1,0,0.23555359,13319 -235624,CC1CCC(NS(=O)(=O)c2ccc(Cl)nc2)CC1,0,0.23345335,13467 -235626,CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17669508,17692 -235645,CN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16128542,18895 -235650,COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.17491475,17834 -235661,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F,0,0.22333245,14186 -235666,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.30604136,9180 -235668,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.071528725,23518 -235679,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.4591325,4061 -235686,COc1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1,0,0.14721805,19935 -235723,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O,0,0.11998574,21683 -235731,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.30380145,9286 -235748,C=CCNc1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1,0,0.16518979,18550 -235781,CCOc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.07643831,23418 -235782,N#CC1(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)CCCCC1,0,0.37743446,6362 -235788,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)Cc3ccccc3)nc2n1,0,0.19639762,16141 -235794,COc1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1,0,0.22948305,13720 -235797,COc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccco5)CC4)c23)cc1,0,0.46080756,4034 -235803,O=C(COc1ccccc1)NC1CCSc2ccccc21,0,0.23671763,13231 -235804,O=C(COc1ccc(F)cc1Cl)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.30020645,9487 -235823,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)COc2c(C)cc(C)cc2C)c1,0,0.36333624,6855 -235852,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)CC1,0,0.18790747,16822 -235856,CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C,0,0.3363898,7868 -235865,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC1OC(=O)c2ccccc21,0,0.14290848,20241 -235866,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-],0,0.36364645,6844 -235872,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.18405348,17127 -235876,Cc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.11140832,22140 -235882,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13717823,20618 -235887,COc1ccc2oc(C(=O)OCC(=O)N(C)C3CCCCC3)c(C)c2c1,0,0.24496801,12679 -235925,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCCCCC1,0,0.10012901,22686 -235939,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.2502274,12328 -235945,CCc1cc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C,0,0.1886929,16755 -235948,COCCn1c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)c1C,1,0.20752276,15370 -235949,CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c1,0,0.24776165,12502 -235968,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)nc1,1,0.36833256,6685 -235974,CSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1,0,0.10899448,22274 -235980,CCC(C)N(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.13378304,20841 -235981,CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13904625,20506 -235983,CN(C(=O)COC(=O)/C=C/c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26474214,11468 -236001,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.07310315,23485 -236008,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1,0,0.3191115,8606 -236016,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.11984967,21697 -236023,CCOc1ccccc1NC(=O)C(OC(=O)c1cnccn1)c1ccccc1,0,0.24543537,12641 -236024,CCc1noc(C)c1C(=O)Nc1nc(-c2cccs2)cs1,0,0.39343393,5866 -236030,CCOc1cc(C(=O)OCc2cccc(OC)c2OC)ccc1OCC(=O)N1CCOCC1,0,0.075577244,23438 -236044,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.20760918,15360 -236048,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)ccc1F,0,0.28600883,10244 -236051,Cc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1S(=O)(=O)N(C)C,0,0.4948924,3272 -236070,CC(OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.057642773,23675 -236095,Cc1cccc(C)c1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09771555,22778 -236101,Cc1cc(C)n2nc(C(=O)OCC(=O)N3C(C)CCCC3C)nc2n1,0,0.15434211,19439 -236109,O=C(OCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5108863,2966 -236115,Cc1ccc(NC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCCCCC1,0,0.22504847,14061 -236117,Cc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.11792928,21793 -236120,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.19018227,16633 -236121,CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.1893375,16700 -236126,CCCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.075787075,23428 -236148,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2ccccc2n1,0,0.2835182,10384 -236175,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cccs1,0,0.15915555,19055 -236191,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1,0,0.18632789,16966 -236202,CCCCCN(C(=O)CCC(=O)OCc1cc(C(C)=O)ccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.043775216,23743 -236204,CC1CCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1,0,0.1319323,20961 -236230,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.30606797,9178 -236231,Cc1ccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.13782306,20579 -236234,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.09675117,22811 -236237,COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1,0,0.14784041,19884 -236240,CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1,0,0.30095538,9438 -236241,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,0,0.12665722,21298 -236242,Cc1ccc(OCC(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.16817522,18324 -236251,COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)c1,0,0.3169023,8708 -236259,CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1,0,0.20151193,15809 -236260,COc1ccc(NC(=O)CN(C)C(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.23329705,13480 -236272,Cc1noc(C)c1CSCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,0,0.14634706,19997 -236274,COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1,1,0.38982266,5948 -236279,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N(C)C,0,0.1277741,21246 -236293,Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)CCc2ccccc2)cc1,0,0.27510166,10847 -236294,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C(F)(F)F)C1,0,0.13593021,20713 -236297,COc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)ccc1OCC(C)C,0,0.1337489,20842 -236301,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccncc2)c1,0,0.1262401,21324 -236318,COc1ccc(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)cc1,0,0.16198726,18830 -236322,COc1ccccc1NC(=O)C(C)OC(=O)CCSc1ccc(F)cc1,0,0.107236676,22348 -236323,COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1,0,0.21608455,14728 -236324,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O,0,0.18484287,17061 -236325,CSc1cccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1,0,0.1395213,20475 -236334,COCCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.14165957,20328 -236352,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1OC,0,0.38281035,6177 -236367,Cc1ccc(NC(=O)CNC(=O)c2ccc(C)s2)nc1,0,0.15697543,19239 -236371,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1,0,0.1644992,18608 -236373,Cc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)sc2c1,0,0.18275608,17222 -236384,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N2CCOCC2)cc1,0,0.13008888,21090 -236388,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(COc2ccccc2)o1,0,0.20620696,15450 -236390,CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15317969,19526 -236394,O=C(CSC(=S)N1CCCC1)NCC(=O)Nc1ccccc1Br,0,0.18352473,17164 -236396,Cc1ccsc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.40560412,5481 -236419,CCOC(=O)C1=C(COC(=O)CSc2ccc(Br)cc2)NC(=O)NC1C,0,0.21438077,14855 -236425,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.07975984,23334 -236432,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccs1,0,0.19578718,16191 -236464,COc1cc2ccccc2cc1C(=O)Nc1ccncc1,0,0.49510643,3267 -236465,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)c23)cc1,0,0.48977455,3375 -236497,O=C(Nc1ccccc1N1CCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21901993,14519 -236507,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.22132489,14341 -236515,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1OC,0,0.17825353,17565 -236516,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.21385944,14893 -236519,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.0532815,23702 -236523,COCCN(C(=O)COC(=O)CCCOc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09031126,23037 -236529,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1,0,0.116792955,21859 -236535,Cc1ccccc1OCCC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.07487857,23454 -236547,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11220479,22095 -236565,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.2468299,12566 -236566,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cc1,0,0.18508993,17029 -236575,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13457507,20800 -236576,Cc1cc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.10550725,22434 -236579,Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.20310518,15679 -236614,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NC)c1,0,0.06405123,23615 -236615,Cc1ccc(C(=O)OCc2nc3ccccc3s2)o1,0,0.28788581,10141 -236617,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)c1,0,0.23259872,13522 -236622,COc1cccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)c1,0,0.27433342,10883 -236627,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11250567,22075 -236637,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.26045096,11693 -236652,CCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.3365042,7864 -236662,Cc1cccc(OCC(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1,0,0.1716369,18083 -236664,COc1ccccc1CNC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.07584498,23426 -236669,Cc1ccc(C)c(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.2112541,15064 -236687,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.4030943,5558 -236723,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1C,0,0.22902621,13760 -236726,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCc1ccccc1,0,0.130328,21074 -236745,Cc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.08409712,23234 -236747,Cc1ccccc1C(=O)NCC(=O)OC1CCCCC1=O,0,0.103146374,22552 -236764,O=C(Cn1nc(-c2cccc(Cl)c2)ccc1=O)NCC1COCCO1,0,0.1638765,18671 -236771,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.21753389,14620 -236781,COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1OC,0,0.12875669,21173 -236811,O=C(NCc1ccncc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.17465985,17855 -236812,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.250643,12297 -236817,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccco2)CC1,0,0.24513185,12664 -236837,CCNCC(=O)Nc1c(C)cccc1C,0,0.22847922,13796 -236849,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1,0,0.21041112,15132 -236855,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1,0,0.22815582,13820 -236863,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,0,0.3175126,8679 -236874,CC(=O)NC(CC(=O)O)C(=O)O,0,0.14001098,20441 -236880,Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccco1,0,0.44220147,4515 -236883,OCC(O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.21567823,14757 -236888,CCOc1ccc(-c2nnc(NC(=O)c3ccc(OCC(C)C)c(OC)c3)o2)cc1,0,0.4757804,3677 -236913,O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1,0,0.2262457,13970 -236946,COc1ccc(CCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.12916471,21145 -236953,COc1cccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1,0,0.1432932,20212 -236969,CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.17310949,17977 -236975,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O,0,0.12126949,21610 -236978,COc1ccc(OCCOC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1,0,0.28991958,10012 -236979,CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)CC1,0,0.5059851,3044 -236991,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1Sc2ccccc2NC1=O,0,0.22321205,14198 -237004,CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.3257425,8320 -237016,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3ccc(C)cc3)CC2)cc1,0,0.13595152,20711 -237017,COc1ccc(N2CCN(C(=O)COC(=O)COc3cc(C)cc(C)c3)CC2)cc1,0,0.18229564,17261 -237025,O=S(=O)(NCCC1=CCCCC1)c1c(Cl)cccc1Cl,0,0.27325046,10948 -237027,COc1ccc(N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.21705435,14647 -237049,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1,0,0.19158363,16517 -237062,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C,0,0.30276385,9353 -237089,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)/C=C/c2cccs2)c(C)c1,0,0.3128385,8866 -237153,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1,0,0.15725368,19218 -237157,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.21223846,14994 -237165,Cc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Br,0,0.19097844,16565 -237198,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(OCC)cc2)sc(C(=O)N(C)C)c1C,0,0.16837625,18308 -237205,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.44448358,4442 -237214,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccccc3)CC2)cc1,0,0.4276092,4902 -237228,CC1CC(C)CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1,0,0.1314406,20997 -237238,CCc1noc(C)c1C(=O)NNC(=O)COc1ccc(C)c(C)c1,0,0.2689838,11202 -237244,COc1ccccc1C(=O)COC(=O)c1nc(Cl)ccc1Cl,0,0.29322234,9833 -237250,CCc1cccc(C)c1NC(=O)COC(=O)CC1CCCC1,0,0.12482786,21404 -237251,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.15867534,19087 -237257,O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.2082667,15297 -237263,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.20281048,15704 -237267,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCNC(=O)c1ccccc1Cl,0,0.14462884,20111 -237278,CC1CCC(NC(=O)CSc2nncs2)CC1,0,0.16320692,18736 -237282,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCC(=O)c1ccc(F)cc1,0,0.2067373,15413 -237293,Cc1cc(C(=O)N2CCN(c3ccccc3O)CC2)c(C)o1,0,0.65777475,1054 -237294,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2O)CC1,0,0.3554228,7141 -237296,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(NC(C)=O)cc3)c2)cc1,0,0.19087304,16571 -237317,COCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc3c(c2c1=O)CCC3,0,0.20035242,15884 -237333,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F,0,0.11814483,21780 -237345,CCC(Oc1ccccc1)C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19978406,15912 -237356,O=C(NC1CCCCC1)C1COc2ccccc2O1,0,0.22813937,13822 -237360,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC2CCCO2)ccc1C,0,0.22021827,14427 -237366,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.32486024,8365 -237370,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.47147715,3779 -237376,COc1cc(SC)ccc1C(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1,0,0.37234074,6550 -237377,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.20729563,15385 -237424,COc1ccc(-c2cc(C(=O)N3CCCCC3)c3ccccc3n2)cc1,0,0.6323263,1297 -237475,CCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.43388098,4743 -237479,CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.3757917,6423 -237496,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.06768801,23567 -237514,CC(=O)c1ccc(-c2ccc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)o2)cc1,0,0.20710424,15394 -237515,CC(=O)c1ccc(OCCCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.16357182,18713 -237530,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1,0,0.089231,23080 -237532,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1=O,0,0.08686271,23145 -237540,CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CCCCC1,0,0.17432503,17881 -237558,N#CC1(NC(=O)COC(=O)CSc2ccc(F)cc2)CCCCC1,0,0.15488425,19403 -237572,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.33987662,7752 -237607,COCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15659846,19271 -237608,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(C2SCCS2)cc1,0,0.1766044,17699 -237630,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1,0,0.26559108,11414 -237637,COCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.27590755,10799 -237640,CCOc1ccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)cc1,0,0.12783948,21237 -237648,O=C(COC(=O)C1=NNC(=O)CC1)NCCc1ccccc1,0,0.09086197,23019 -237652,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.2008163,15855 -237661,Cc1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)o1,0,0.27006385,11150 -237669,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N(C)C)c2)cc1F,0,0.24875413,12435 -237670,O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCOCC1,0,0.19937156,15947 -237671,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.21045047,15128 -237676,Cc1cccc(NC(=O)CNC(=O)c2ccco2)n1,0,0.13212168,20943 -237684,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.39093232,5923 -237686,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1,0,0.13206744,20952 -237701,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2cccc(OC)c2OC)cc1,0,0.06656508,23583 -237706,COc1ccc(NC(=O)CN(C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.13123906,21012 -237716,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.26722386,11312 -237717,O=C(COC(=O)CCC(=O)c1ccccc1)NNC(=O)c1ccc(Cl)cc1,0,0.24880087,12431 -237720,CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.17529158,17804 -237735,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCOCC2)cc1,0,0.19000596,16645 -237751,O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.34490484,7543 -237757,CCCN(C(=O)CSCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15346551,19499 -237764,Cc1cc(C(=O)CCC(=O)Nc2ncccc2O)c(C)s1,0,0.40014157,5652 -237774,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1,0,0.19341053,16356 -237792,O=C(COc1ccccc1Cl)NC(=O)NC1CCCCC1,0,0.18570305,16997 -237810,COc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.31458157,8798 -237823,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.10458739,22483 -237826,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.23772721,13149 -237833,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1,0,0.24208644,12857 -237843,CC(=O)Nc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1,0,0.1978288,16043 -237857,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nn(-c4ccccc4)c(=S)s3)oc(C)c12,0,0.30432194,9260 -237871,Cn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.25158614,12230 -237904,CCc1nc2ccccc2n1CC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1053007,22444 -237906,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.25059336,12302 -237915,Cc1ccnc(NC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.18958232,16673 -237917,CCOc1ccccc1C(=O)NCC(=O)NCC(c1ccc(OC)cc1)N1CCOCC1,0,0.2723167,11006 -237923,Cc1csc(=O)n1CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.21674038,14673 -237924,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1,0,0.25769097,11857 -237930,CCOC(=O)Cc1csc(SC(C)C(=O)NC2CCCCC2C)n1,0,0.09301178,22943 -237935,N#CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCCCC1,0,0.9246902,44 -237944,CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1,0,0.078417815,23365 -237947,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.14775518,19888 -237957,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.13658883,20661 -237964,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2Br)c1,0,0.37634858,6403 -237969,Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.16181178,18849 -237980,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCCCC1,0,0.11933171,21718 -237992,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCC(C(F)(F)F)C1,0,0.13917351,20499 -237993,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc(Br)o1,0,0.14659737,19979 -237998,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1c(Cl)cccc1C(F)(F)F,0,0.27989033,10573 -238032,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.12630321,21321 -238033,CCN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1,0,0.1437907,20166 -238058,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3CCCC3)C2=O)cc1,0,0.20273319,15714 -238059,CC(=O)NC(CC(=O)NNC(=O)C(C)Oc1ccccc1F)c1ccccc1,0,0.10851456,22297 -238070,CN(C(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O)c1ccccc1,0,0.22767404,13867 -238079,COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c23)cc1,0,0.44944334,4312 -238082,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17640986,17714 -238112,COCCN(C(=O)CSc1n[nH]c(-c2ccccc2)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11956596,21704 -238118,O=C(NNC(=O)c1cc(Br)c(Br)s1)c1csc(N2CCOCC2)n1,0,0.40894476,5391 -238119,COc1ccccc1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.22193015,14298 -238122,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.27371776,10926 -238126,O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.29636616,9686 -238140,CCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1,0,0.24888144,12422 -238153,COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(OC)c1,0,0.30094257,9439 -238167,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0,0.3028684,9347 -238169,CCCNC(=O)c1ccc(Cn2cc(-c3ccc(OC)cc3)nc2C(C)N)cc1,0,0.6011151,1645 -238198,CCN(Cc1ccccc1)c1ccccc1,0,0.32430622,8375 -238201,Cc1ccc(CNC(=O)c2cc(-c3ccccc3)n(Cc3cc(C)no3)n2)cc1,0,0.30836767,9079 -238204,COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32,0,0.50319004,3093 -238214,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1,0,0.1956777,16197 -238226,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3c(C)cccc3C)c2cc1C,0,0.33294165,8026 -238231,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1,0,0.13114806,21021 -238261,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)c1,0,0.32670406,8276 -238263,CCC(C)c1ccccc1NC(=O)C(C)OC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.1447247,20105 -238277,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)CN1CCCC1=O,0,0.16188946,18844 -238279,Cc1cc(C)n(CCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.17774127,17606 -238288,NC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1,0,0.20320544,15674 -238301,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.30357513,9300 -238305,Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)ccc1F,0,0.2009067,15849 -238329,CCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1,0,0.20421933,15578 -238330,CCCCc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.27484885,10860 -238335,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1(C#N)CCCCC1,0,0.16216415,18819 -238394,Cc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1,0,0.19141454,16531 -238400,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-],0,0.12345417,21487 -238401,CSc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1,0,0.3544842,7161 -238403,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1csc2c1CCCC2,0,0.14108649,20366 -238406,CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(Cl)s1,1,0.281934,10453 -238418,CCCCN(C(=O)C1=COCCO1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14843488,19839 -238424,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.28841946,10109 -238426,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.09631958,22821 -238431,CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(F)cc3)cs1)CS2,0,0.13287933,20887 -238443,CCCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14343043,20199 -238454,COC(=O)c1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.27884483,10633 -238458,CCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C,0,0.27476364,10867 -238470,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)cc1,0,0.2271319,13905 -238476,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1,0,0.20883405,15255 -238480,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCCn1c(=O)[nH]c2ccccc21,0,0.101232395,22637 -238495,Cc1ccc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)nc1,0,0.2053219,15513 -238500,O=C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)OCC(=O)N1CCCC1=O,0,0.0788953,23351 -238506,CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC,0,0.22177716,14308 -238512,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.32467467,8369 -238533,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.19004107,16642 -238537,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.15652867,19278 -238576,C=CCNCc1ccc(C(=O)NCCCCCCC)cc1[N+](=O)[O-],0,0.24403474,12738 -238602,Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.16145737,18878 -238611,CCC(C(=O)OCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1,0,0.16486673,18581 -238615,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl,0,0.25563857,11973 -238619,Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C,0,0.050579526,23720 -238626,Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.33545405,7911 -238650,COc1ccccc1NC(=O)C(C)OC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.2305164,13652 -238669,CC1(C)NC(=O)N(CC(=O)N2CCCC(C(F)(F)F)C2)C1=O,0,0.17171839,18077 -238685,COC(=O)c1cc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc([N+](=O)[O-])c1,0,0.33211666,8054 -238686,COc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F,0,0.15633765,19291 -238692,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)nc1,0,0.25089404,12271 -238700,O=S(=O)(NCCC1=CCCCC1)c1ccc(OC(F)(F)F)cc1,0,0.21882132,14530 -238710,COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1,0,0.14088272,20380 -238712,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1oc2ccc(OC)cc2c1C,0,0.40131542,5608 -238729,COc1cccc(CN(C)C(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.105082266,22455 -238731,O=C(CSc1ccc2c(c1)OCCO2)Nc1ncccc1O,0,0.3701482,6629 -238755,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)C1=O,0,0.15150116,19640 -238759,CCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16794589,18340 -238769,O=C(CSc1ncccn1)NCCC1=CCCCC1,0,0.09823257,22753 -238773,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O,0,0.5190145,2809 -238781,Cc1ccc(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1,0,0.3381365,7809 -238782,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.21617208,14719 -238800,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.062853254,23628 -238819,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.25925022,11759 -238823,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)cc2C1=O,0,0.22749831,13879 -238826,N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccc(F)cc1,0,0.2002675,15890 -238845,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)cc1,0,0.20208414,15762 -238852,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2OC(F)F)CC1,0,0.353935,7186 -238857,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1,0,0.10485251,22464 -238862,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1,0,0.16671506,18444 -238864,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCC1CCCCC1,0,0.11236137,22085 -238890,Cc1ccc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.049588248,23726 -238898,CCCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.112828456,22055 -238905,CC(C)CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17479004,17842 -238913,CCOc1ccc(CCNC(=O)CSC(=S)N2CCCC2)cc1OCC,0,0.10822165,22313 -238928,CC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1Cl,0,0.23968591,13024 -238941,O=[N+]([O-])c1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(Cl)cc1,0,0.6717322,941 -238966,COc1cc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC,0,0.15889557,19074 -238969,Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.4039962,5522 -238991,CCCCn1c(N)c(N(CC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.14683883,19963 -239000,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.33153564,8077 -239010,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N(C)C,0,0.28856862,10099 -239038,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1C,0,0.34000078,7747 -239072,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCCC1,0,0.18109643,17356 -239077,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)N2CCOCC2)cc1,0,0.26361397,11523 -239084,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.089929834,23055 -239092,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.34152701,7682 -239102,CCCCn1c(N)c(N(CCOC)C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.056462005,23685 -239105,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.10885873,22282 -239117,CCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.24188331,12873 -239145,CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl,0,0.16537188,18536 -239167,COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N1CCOCC1,0,0.11277453,22062 -239184,CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1,0,0.33707708,7844 -239185,O=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccccc1,0,0.13311069,20880 -239186,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1,0,0.1455786,20044 -239188,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O,0,0.18737012,16877 -239190,Cc1cccc(C(=O)OCC(=O)NNC(=O)c2cccs2)c1O,0,0.18726046,16888 -239196,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2C1=O,0,0.26967967,11166 -239203,O=C(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24494463,12681 -239223,COc1ccc2oc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1,0,0.63534665,1263 -239225,Cn1cccc1C(=O)NNC(=O)c1ccccc1Br,0,0.27852273,10657 -239236,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.2536175,12106 -239240,CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.20668605,15416 -239262,CCCCn1c(N)c(N(CCOC)C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.11143283,22136 -239265,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1,0,0.28098175,10515 -239271,O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)N1CCc2ccccc21,0,0.25238976,12182 -239272,COc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.36618704,6755 -239275,CC1CCCC(C)N1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.11927987,21726 -239281,COCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O,0,0.3138386,8828 -239289,O=C(COC(=O)CN1C(=O)COc2ccccc21)NC1CCCCC1,0,0.09757148,22784 -239302,CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2SC)cc1OCC,0,0.13138136,21000 -239303,O=C(COc1ccc(F)cc1)Nc1cc(Cl)ccc1-n1cncn1,0,0.2055449,15495 -239307,Cc1cccc(C)c1NC(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.17055705,18163 -239315,CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1,0,0.161058,18910 -239322,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)N(C(C)(C)C)C3)cc2)C1,0,0.16193187,18837 -239352,CCOc1ccc(CCNC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC,0,0.0739327,23471 -239364,COc1ccc(C(CNC(=O)CSc2ccccc2F)N2CCOCC2)cc1,0,0.18793796,16820 -239380,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1,0,0.24063833,12963 -239383,CCOC(=O)c1cc(-c2ccccc2)n(Cc2cc(CC)no2)n1,0,0.13782735,20578 -239384,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)c1,0,0.23739891,13179 -239402,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccccc1,0,0.43784842,4621 -239416,CCCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.15367422,19480 -239424,COc1cccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)c1,0,0.328457,8204 -239438,Cc1c(C(=O)NCc2ccccn2)oc2ccc(Br)cc12,0,0.3384417,7796 -239447,O=C(Nc1ncccc1O)c1ccc2c(c1)OCCO2,0,0.5401616,2471 -239475,CN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.09977185,22694 -239477,CC(=O)Nc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1,0,0.16442011,18618 -239489,CCOC(=O)C1=C(COC(=O)COc2ccc(C(=O)CC)cc2)NC(=O)NC1C,0,0.18219423,17271 -239505,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.19052559,16603 -239510,COCCN(C(=O)COC(=O)CCn1c(C)csc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15572011,19329 -239514,Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.2603573,11701 -239516,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1,0,0.17898665,17518 -239534,CCOc1ccc(NC(=O)COc2ccc(C(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)cc2OC)cc1,0,0.20752467,15369 -239540,COCCN(C(=O)CSc1nnc(C)n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.041603424,23748 -239550,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.07659939,23413 -239566,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F,0,0.06664867,23581 -239568,O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.17033817,18177 -239571,C=CCN1C(=O)c2ccc(C(=O)NCCOc3ccccc3F)cc2C1=O,0,0.33145514,8082 -239578,N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,0,0.091529675,22999 -239591,O=C(CSc1ccc(Br)cc1)NCC(c1ccco1)N1CCCCC1,0,0.19399041,16316 -239595,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.32510132,8347 -239600,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.3680837,6696 -239608,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.10487313,22463 -239623,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1,0,0.21966372,14472 -239661,O=C(COC(=O)/C=C/c1ccccc1)Nc1cccnc1Cl,0,0.19891351,15967 -239723,COc1ccccc1C(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.20596932,15465 -239727,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.15448691,19431 -239728,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1,0,0.110557236,22182 -239731,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1,0,0.09111384,23012 -239732,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccccc1,0,0.06513611,23598 -239741,O=C(Nc1nc2ccccc2[nH]1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.38525674,6104 -239748,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.21485378,14822 -239755,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1,0,0.2968846,9660 -239757,CC(NC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1Cl,0,0.13574277,20723 -239758,CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1,0,0.07748265,23390 -239769,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.18795113,16819 -239805,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.2731595,10954 -239806,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.13332948,20867 -239810,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.1488094,19815 -239812,COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1N,0,0.21515945,14793 -239818,COc1ccc2oc(C(=O)N3CCCc4ccccc43)c(C)c2c1,0,0.62455314,1390 -239825,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC(=O)Nc1ccccc1Br,0,0.14554688,20047 -239841,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1,0,0.2179408,14592 -239843,Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.10405981,22509 -239850,COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1,0,0.37337103,6503 -239856,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1,0,0.19350278,16349 -239859,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.25782102,11850 -239865,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.19297904,16400 -239893,Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1377489,20582 -239906,CCOCCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.1734139,17958 -239921,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)n1,0,0.10489525,22462 -239954,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.28408816,10350 -239955,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.28408816,10351 -239965,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,0,0.5663123,2086 -239974,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,0,0.25719982,11884 -240000,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0,0.17292531,17987 -240006,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)CC1OC(=O)c2ccccc21,0,0.2164069,14694 -240022,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ncc(Cl)cc1Cl,0,0.20287655,15700 -240032,CC1(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CC1(Cl)Cl,0,0.10146574,22623 -240034,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc(C)ccn1,0,0.30276707,9352 -240045,COc1cc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OC(F)F,0,0.42844978,4881 -240046,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.15540095,19355 -240061,Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.15759921,19185 -240062,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3O)CC2)cc1,0,0.29757327,9626 -240065,CCCCn1c(N)c(N(CC(C)C)C(=O)C2=COCCO2)c(=O)[nH]c1=O,0,0.24696623,12559 -240087,O=Cc1ccc(O)c(O)c1,0,0.46462333,3941 -240103,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0,0.20577785,15478 -240104,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0,0.20577785,15479 -240107,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,0,0.30796584,9092 -240111,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0,0.25490507,12025 -240137,Cc1ccc(N2CC(C(=O)NNC(=O)c3ccc(F)cc3)CC2=O)cc1,0,0.0675416,23568 -240153,CCOc1ccc2oc(C(=O)N(CC)CC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2c1,0,0.40629894,5464 -240156,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.13073646,21045 -240179,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.4496373,4302 -240196,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1,0,0.150584,19695 -240197,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1,0,0.22355247,14166 -240207,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.26720092,11314 -240211,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(C(C)C)nc3oc2c1,0,0.36475068,6811 -240214,COc1cccc(-c2nc(N3CC(C)CC(C)C3)c3ccccc3n2)c1O,0,0.6368722,1247 -240215,COc1cccc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1O,0,0.6160382,1470 -240221,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1nccs1,0,0.20425619,15575 -240238,O=[N+]([O-])c1cccc2cn[nH]c12,0,0.3631972,6860 -240239,O=[N+]([O-])c1cccc2cn[nH]c12,0,0.3631972,6861 -240244,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O,0,0.17304592,17980 -240252,COCCN(C(=O)COC(=O)/C=C/c1ccc(SC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2721836,11013 -240257,CC(=O)c1sc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1,0,0.6268546,1356 -240263,CC(C)CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15862094,19096 -240268,CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14320748,20219 -240269,Cc1ccc(NC(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.1919539,16495 -240272,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1,0,0.3036194,9297 -240289,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.15823229,19126 -240296,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0,0.4549258,4173 -240299,COC1=CC(=O)OC(/C=C/c2ccccc2)C1,0,0.57611114,1965 -240304,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,1,0.52039546,2784 -240307,O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C23)=C(O)c2ccccc21,0,0.807399,250 -240321,COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1,0,0.9545932,19 -240322,CSc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.28175932,10465 -240330,Cc1ccnc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.3893116,5958 -240355,Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccco1,0,0.120749265,21638 -240383,Cc1ccc(NC(=O)C2=COCCO2)cc1S(=O)(=O)N1CCOCC1,0,0.23112577,13601 -240385,O=C(Nc1ccc(NC(=O)c2ccccc2F)cc1)c1cccs1,0,0.34625494,7482 -240386,Cc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-],0,0.14037324,20407 -240388,COCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12701479,21282 -240402,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.20594661,15468 -240415,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C(N)=O)c2)CC1,0,0.11180577,22121 -240433,Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(C)CC1,0,0.26544577,11423 -240471,O=C(O)c1ccc(Cl)cc1,0,0.14517252,20077 -240474,C=C(Cl)CSC(=S)N(CC)CC,0,0.34221834,7651 -240476,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,0,0.042541835,23746 -240482,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.021118384,23774 -240489,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.048176825,23733 -240491,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.032931264,23763 -240495,CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1,0,0.11041597,22193 -240504,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1,0,0.060029358,23656 -240510,CCN(CC)C(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.24156451,12902 -240519,COc1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.35876662,7021 -240526,O=C(Nc1cccc(Cl)c1)C1CCCCC1,0,0.23953752,13038 -240536,CS(=O)(=O)N(Cc1nc(-c2ccc(F)cc2)no1)c1ccccc1Cl,0,0.15482533,19406 -240554,COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.47042018,3807 -240562,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1,0,0.06608332,23588 -240566,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.04293702,23745 -240576,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.05815319,23672 -240577,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.050980903,23717 -240579,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.05659525,23684 -240585,CC[C@H](C)Cc1cn([C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.12133811,21602 -240592,CC[C@H](C)Cc1cn([C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.077421024,23391 -240596,CCCCOCCO,0,0.24968399,12360 -240611,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.5160323,2871 -240617,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,0,0.45906445,4062 -240619,CC(=O)c1ccc([N+](=O)[O-])cc1,0,0.24129,12917 -240624,CCCCCCCCCCCC(=O)O,0,0.27027252,11137 -240689,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.6166559,1466 -240691,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.5938841,1738 -240693,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.61665577,1467 -240722,CN(C)C1=NCCN1CC1CCCCC1,0,0.27546725,10821 -240752,CCC(C)CCN1CCN=C1Nc1ccccc1,0,0.2366336,13236 -240762,CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,0,0.46355388,3969 -240789,Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,0,0.4435315,4469 -240808,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,0,0.51554835,2881 -240815,COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,0,0.6110453,1535 -240819,C=CCN1C[C@@H](C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,0,0.27192587,11032 -240827,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,0,0.31298107,8863 -240844,CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,0,0.35429445,7166 -240847,O=C(O)c1cc(=O)c2ccccc2[nH]1,0,0.11077398,22172 -240859,O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,0,0.5410806,2460 -240865,OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O,0,0.6338807,1285 -240871,COc1ccc2cc(C(C)C(=O)O)ccc2c1,0,0.4075507,5428 -240882,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.097553246,22785 -240906,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.21365088,14909 -240907,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.100698255,22668 -240924,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.16007884,18988 -240938,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.70302486,714 -240955,CC(C)CN1CCN=C1N(C)C,0,0.30432507,9257 -240958,Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2CC(C)C)c1,0,0.21945758,14484 -240965,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12,0,0.61790854,1449 -240977,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,0.7491956,495 -240979,CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2O,0,0.1789564,17522 -240992,COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C,0,0.59746045,1701 -240995,COc1cc2ccc(=O)oc2cc1O,1,0.45274183,4240 -241006,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,0,0.8659373,126 -241034,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.14004196,20437 -241037,Cc1ccccc1S(=O)(=O)N1CC(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.19453456,16289 -241055,CCOc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.13172142,20976 -241063,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3c(Cl)cccc3Cl)c2)cc1,0,0.3209609,8532 -241076,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.6171398,1458 -241092,CCCCC(CC)C(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2,0,0.30316556,9329 -241134,O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2228784,14222 -241173,NS(=O)(=O)c1ccc(CCNC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)cc1,0,0.2080385,15321 -241198,COc1ccc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1OC,0,0.50569874,3050 -241209,O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1Cl,0,0.1312152,21015 -241215,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.20824043,15303 -241216,O=C(COC(=O)c1cnccn1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.24844375,12453 -241230,O=C(CNC(=O)c1ccccc1F)OCn1nnc2ccccc2c1=O,0,0.11326898,22032 -241267,O=C(COC(=O)c1ccc(Br)cc1)NC(=O)NCc1ccccc1,0,0.19072607,16588 -241270,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1-c1ccccc1,0,0.39589208,5789 -241271,Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.28628433,10229 -241277,O=C(COc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.21035075,15140 -241284,COc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1,0,0.21633476,14701 -241296,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cn1,0,0.14702494,19948 -241340,CCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.32506195,8352 -241359,N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.14335643,20208 -241363,Cc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.31747627,8681 -241371,O=C(Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.19205658,16486 -241391,O=C(Cc1cccs1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,1,0.20616338,15452 -241396,CSc1nc2nc(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(C)n2n1,0,0.12432008,21439 -241401,CCN1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccccc2)CC1,0,0.5006083,3146 -241406,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1,0,0.10462251,22480 -241407,O=C(COC(=O)c1ccccc1O)NC(=O)NCc1ccccc1,0,0.256357,11936 -241432,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1cccc(F)c1,0,0.075851396,23425 -241447,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(F)cc1F,0,0.08996523,23051 -241452,COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)s2)cc1OC,0,0.5509527,2319 -241459,O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12232147,21542 -241462,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.26634842,11354 -241466,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1,0,0.19237193,16456 -241471,COc1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC,0,0.2200047,14445 -241483,CC1CCCCC12NC(=O)N(CC(=O)N(C)Cc1nc3ccccc3c(=O)[nH]1)C2=O,0,0.22045562,14415 -241484,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c(F)c1,0,0.18133518,17343 -241510,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O,0,0.113428116,22025 -241518,Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1,0,0.2835261,10383 -241527,Cc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccsc1,0,0.14743999,19920 -241554,CN(CC(=O)Nc1cccc(F)c1)CC(=O)NC(c1ccccc1)c1ccccc1,0,0.1741088,17896 -241558,O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Br,0,0.192519,16447 -241566,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1,0,0.36939472,6655 -241567,CCCCn1nc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2c1=O,0,0.25670663,11909 -241576,CN(CC(=O)Nc1ccccc1Br)CC(=O)NC(c1ccccc1)c1ccccc1,0,0.2191473,14507 -241585,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NC1CCCCC1,0,0.097761296,22776 -241586,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CC1,0,0.20961776,15193 -241588,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1,0,0.15861991,19097 -241615,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccc(F)cc1,0,0.32940236,8165 -241616,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)nc1,0,0.28598392,10248 -241627,Cc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13693945,20633 -241629,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.15441057,19436 -241645,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccc(OC)cc1,0,0.29157358,9921 -241662,CN(C)CCNC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.12520573,21378 -241701,Cc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])n1,0,0.16121188,18900 -241709,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.12909907,21152 -241715,Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.11817539,21778 -241727,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.124743186,21409 -241731,CCC1(C)NC(=O)N(CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)C1=O,0,0.25282595,12156 -241741,CCOc1ccc(S(=O)(=O)N2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.2904074,9989 -241747,CC(OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13654272,20666 -241758,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2=COCCO2)c1C,0,0.39917612,5679 -241775,COc1cccc(CNC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)c1,1,0.5188159,2813 -241777,CC(Sc1nnnn1C1CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07513046,23450 -241782,Cc1nn(-c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)c(C)c1Cl,0,0.32687104,8270 -241787,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O,0,0.49075657,3358 -241794,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.15177198,19616 -241813,CSc1ncccc1C(=O)OCC(=O)NC1CCC(C)CC1,0,0.09555425,22861 -241814,O=C(COc1ccccc1Br)NC(=O)NC1CCCC1,1,0.20252931,15727 -241821,CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.1136861,22015 -241824,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1,0,0.16700937,18419 -241851,N#Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.10981655,22228 -241852,N#CC1(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])CCCCC1,0,0.30169734,9400 -241855,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.102530986,22581 -241867,COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.18739106,16876 -241881,COc1ccc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.17492776,17832 -241902,CCCN(Cc1ccc(C)cc1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.39113653,5919 -241911,Cc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)cs2)cc1,0,0.2374753,13171 -241915,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.2310081,13613 -241927,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccccc1-c1ccccc1,0,0.340615,7720 -241930,Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1,0,0.33391997,7981 -241955,Cc1c(NC(=O)C(C)OC(=O)c2cccnc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.25644645,11928 -241959,CSc1cccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.4613351,4020 -241961,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1c(Cl)cccc1Cl,0,0.27019575,11143 -241971,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCOc1ccccc1)C2=O,0,0.13095492,21033 -241975,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCCC1c1cccs1,0,0.10516411,22451 -241977,CN(C)C(CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)c1ccco1,0,0.33111548,8093 -241986,CC(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.22637382,13959 -241991,CC(C)(C)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1,0,0.12303115,21508 -241994,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.24891539,12418 -242002,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)ccc1OCC(C)C,0,0.28907043,10069 -242010,CC(C)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1,0,0.12791726,21224 -242016,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.11047149,22188 -242049,Cc1cc(NC(=O)c2ccoc2C)ccc1Br,0,0.4062564,5466 -242051,O=C(NCc1ccccn1)c1ccccc1OCc1ccc(Cl)cc1Cl,0,0.39641953,5774 -242057,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.18200225,17289 -242059,CCOCc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)oc2ccccc12,0,0.22691035,13919 -242069,COc1ccc(Cl)cc1NC(=O)COc1ccc2c(c1)OCO2,0,0.24544506,12640 -242079,O=S(=O)(c1ccc2c(c1)CCN2)N1CCOCC1,0,0.18382299,17146 -242090,NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1,0,0.09441736,22904 -242091,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)Cc1ccco1,0,0.18281394,17215 -242108,CC(c1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.28539518,10279 -242118,COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1,0,0.22679146,13927 -242134,COc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC,0,0.13717768,20619 -242149,CC(C)(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09874173,22731 -242172,CC(NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1,0,0.13847823,20538 -242197,CCOC(=O)c1cccc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.22643718,13950 -242204,Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,1,0.16614945,18492 -242213,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,0,0.22945431,13725 -242243,CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C1CCS(=O)(=O)C1,0,0.052670546,23706 -242256,CCCCN(C(=O)C1CCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09521373,22875 -242263,CCOc1ccc(NC(=O)C(C)NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCC1,0,0.16357113,18714 -242264,COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)c1,0,0.15826117,19120 -242270,CC1CCCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)C1,0,0.09285686,22952 -242302,CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.17240933,18022 -242303,O=C(NCC(c1ccccc1Cl)N1CCCC1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.18296242,17200 -242305,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)cc1,0,0.2859677,10250 -242313,Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2SCC(=O)N2CCCC2)c(C)c1,0,0.08149752,23300 -242325,COc1ccc(CNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1853956,17011 -242330,CC(C)CC1(C)NC(=O)N(CC(=O)N2C(C)CCCC2C)C1=O,0,0.19557585,16207 -242374,Cc1cc(C)c(OCC(=O)NCC2COc3ccccc3O2)c(C)c1,0,0.22286153,14225 -242376,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccc(C)cc2)C2CCCC2)c(=O)[nH]c1=O,0,0.08783041,23116 -242386,Cc1cccc(OCc2nnc(SCC(=O)N(C)C3CCCCC3)o2)c1,0,0.09247598,22962 -242387,CN(Cc1ccccc1)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14838825,19844 -242393,O=C(NCC(c1ccco1)N1CCCC1)c1cc2ccccc2s1,0,0.24792685,12489 -242417,CCCCNC(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C,0,0.11231416,22088 -242426,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1C(=O)O,0,0.08006444,23325 -242427,Cc1ccsc1C(=O)NCCc1ccco1,0,0.230076,13673 -242429,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccccc2Cl)o1,0,0.18169995,17321 -242430,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.2933743,9822 -242431,CCOc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OCC,0,0.19522956,16240 -242449,Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2cc(C)n(C3CC3)c2C)CC1,0,0.07688788,23406 -242461,Cn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1C1CC1,0,0.14824647,19850 -242469,Cn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O,0,0.256547,11918 -242477,O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)OCO2,0,0.14852221,19831 -242482,O=C(NCc1ccccc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.17999065,17438 -242497,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(=O)[nH]c1,0,0.20383596,15605 -242499,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.13451287,20804 -242504,Cc1ccccc1N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1,0,0.3138074,8833 -242509,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(c2ncccn2)CC1,0,0.12179327,21577 -242511,Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.21095686,15089 -242514,CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1,0,0.114095256,21991 -242544,Cc1ccc(C(C)NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1C,0,0.10615258,22402 -242557,CC1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O,0,0.22971174,13704 -242562,O=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCCC2)cc1,0,0.19157319,16519 -242573,Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccc(O)cc4)CC3)o2)cs1,1,0.15143001,19647 -242622,COc1cccc(N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)c1,0,0.15571593,19330 -242628,CCCn1c(N)c(N(CCOC)C(=O)CSc2ccccc2)c(=O)[nH]c1=O,0,0.078349665,23369 -242631,O=C(COC(=O)c1ccccc1O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17736082,17643 -242633,COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.095631,22858 -242640,COc1ccc2ccc(OCC(=O)Nc3cc(C)on3)cc2c1,0,0.3230588,8432 -242641,CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.16432674,18629 -242653,CCC(C)(C)C1CCc2[nH]nc(C(=O)O)c2C1,0,0.12505437,21391 -242685,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.68330914,846 -242689,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5101388,2976 -242705,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.12220099,21554 -242731,Cc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)s1,0,0.14363581,20185 -242743,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncccc1O,0,0.32682624,8273 -242762,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)c2)CC1,0,0.3746336,6459 -242763,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.2160943,14725 -242764,CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC,0,0.24294835,12814 -242765,Cc1csc(=O)n1CC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.13357496,20853 -242773,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1,0,0.30036432,9480 -242774,Cc1cc(C)cc(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.2628406,11569 -242784,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.20649002,15427 -242794,COc1cc(OC)c(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1OC,0,0.21059416,15117 -242796,CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OCC,0,0.10493899,22460 -242812,COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC,0,0.13638037,20675 -242813,Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.11892844,21744 -242814,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)N2CCCCC2)cc1,0,0.18418476,17119 -242823,Cc1nnc(SC(C)C(=O)NCC2CCCO2)s1,0,0.108282715,22310 -242829,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C,0,0.23059756,13646 -242834,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1,0,0.2206086,14404 -242863,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1,0,0.1938261,16327 -242874,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccncc1,0,0.20170423,15790 -242883,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)CC1,0,0.1670929,18413 -242886,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O,0,0.14207411,20293 -242889,Cc1ccc(NC(=O)c2ccco2)nc1,0,0.2547236,12034 -242892,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1099711,22216 -242894,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)c1,0,0.28489918,10307 -242934,CCc1ccc(OCC(=O)NNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.34864485,7378 -242935,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.19959055,15927 -242951,COc1ccc(CC(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCOCC1,0,0.18192734,17297 -243009,Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1,0,0.10138626,22628 -243013,COc1cc(C(=O)NCC(=O)NCCCSc2ccccc2)cc(OC)c1OC,0,0.1452231,20074 -243016,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCc1c(C)noc1C,0,0.21273273,14969 -243033,Cc1noc(C)c1COc1ccccc1C(=O)N(C)Cc1ccc(C(C)(C)C)cc1,0,0.43112484,4821 -243050,COc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc(OC)c1OC,0,0.20863771,15273 -243061,CCOc1ccc(OCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.094133556,22914 -243080,CC(=O)c1ccc(OC(C)C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.15054874,19701 -243101,Cc1ccccc1SCC(=O)NNC(=O)c1ccncc1,0,0.16555072,18528 -243105,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cn1,0,0.23973742,13021 -243109,COc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.16536967,18537 -243153,COc1ccccc1C(=O)NCCC(=O)NCc1ccccn1,0,0.16992484,18206 -243161,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccccc1OC(F)F,0,0.4347874,4721 -243169,CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCCC1)CS2,0,0.11042642,22191 -243174,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC1,0,0.16114213,18907 -243195,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17885053,17530 -243206,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.3150268,8779 -243229,COc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCCCC3)c2c1,1,0.37318987,6510 -243254,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.24946503,12375 -243271,O=C(Nc1ccccc1N1CCCC1)C1CCCO1,0,0.22348003,14174 -243278,CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.12502544,21392 -243287,CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.16087507,18932 -243292,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSC(c1ccccc1)c1ccccc1,0,0.21475518,14830 -243312,CCCCn1nc(C(=O)NCC(c2cccs2)N2CCOCC2)c2ccccc2c1=O,0,0.1934334,16352 -243315,CC(C)C(C)(C#N)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16059414,18953 -243318,Cc1c(C(=O)N2CCCC(C(F)(F)F)C2)oc2ccccc12,0,0.26858965,11232 -243348,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.19165973,16504 -243351,CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13454106,20802 -243352,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.24786247,12495 -243379,CCCn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccncc1,0,0.08795974,23114 -243389,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.18325835,17184 -243408,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1,0,0.097317524,22792 -243412,O=S(=O)(NCCC1=CCCCC1)c1ccccc1Cl,0,0.20423326,15576 -243417,COc1ccccc1NC(=O)C(C)OC(=O)CSCC(=O)Nc1cc(C)on1,0,0.04235284,23747 -243447,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccccc1F,0,0.15885253,19078 -243454,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1,0,0.18974608,16664 -243464,COc1ccc(CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC,0,0.14555544,20046 -243487,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.06837866,23559 -243515,Cc1cccc(Oc2ccccc2NC(=O)C2=COCCO2)c1,0,0.47263423,3745 -243522,CCC(C)N(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.13383773,20839 -243524,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)c2)cc1,0,0.15741849,19205 -243546,CC12CCC(=O)N1C(C(=O)Nc1ccccc1N1CCCCC1)CS2,0,0.09484852,22890 -243555,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CC2)cc1,0,0.1325178,20916 -243556,COc1ccccc1CCC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.09356871,22925 -243565,CC(OC(=O)CSc1ccccc1)C(=O)NC1CCCCC1C,0,0.08653474,23153 -243566,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccccc1Cl)CS2,0,0.13908069,20503 -243574,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.0972296,22797 -243576,CCOC(=O)C1CCCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)C1,0,0.24712731,12549 -243596,CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08396987,23237 -243615,COc1cccc(NC(=O)CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c1,0,0.15315695,19527 -243617,CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1,0,0.15323648,19523 -243619,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(C)cc1,0,0.1755443,17778 -243620,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCC(=O)c1ccccc1,0,0.23968399,13025 -243630,COc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07715242,23397 -243690,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OCC,0,0.10986761,22225 -243707,COc1cc(OC)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.20538387,15509 -243709,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.20275451,15709 -243710,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O,0,0.10546342,22438 -243713,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(C)=O)CC1,0,0.07891718,23349 -243723,CC(C)C(C)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.089157596,23084 -243727,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.15037453,19713 -243740,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O,0,0.1282725,21200 -243755,O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.2175467,14619 -243763,COc1ccccc1NC(=O)C(C)OC(=O)Cc1ccsc1,0,0.114882775,21949 -243765,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.20779775,15343 -243770,O=C(NCC(=O)N1CCCCCCC1)c1ccco1,0,0.09359899,22924 -243771,COc1cccc(COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c1OC,0,0.1821188,17275 -243772,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.18222186,17269 -243774,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1,0,0.15883905,19079 -243788,CCCCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.06751585,23569 -243789,CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)NC(=O)c1ccccc1)C2=O,0,0.15763997,19179 -243811,CC1(NC(=O)c2cc(Cl)nc3ccccc23)CCS(=O)(=O)C1,0,0.30419,9265 -243818,CCC(C)N(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.0912845,23003 -243823,CC(OC(=O)Cc1ccccc1F)C(=O)Nc1ccc(Cl)cn1,0,0.16007099,18989 -243843,CCc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)sc1C,0,0.6021168,1628 -243870,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)Oc2ccc(F)cc2)c1,0,0.20892756,15244 -243888,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1,0,0.2383827,13097 -243891,Cc1onc(-c2ccccc2)c1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.31187946,8909 -243898,CC(OC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1C,0,0.2573972,11872 -243900,CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06640735,23586 -243902,O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.29122615,9941 -243904,Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)no1,0,0.10138619,22629 -243917,COc1ccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.21236248,14988 -243953,O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCCCC1,0,0.2344414,13404 -243954,Cc1ccsc1C(=O)NCC(C)(C)N1CCOCC1,0,0.24815941,12472 -243959,CC(OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)N(C)c1ccccc1,0,0.50317115,3096 -243990,CC1CCCC(NC(=O)C2COc3ccccc3O2)C1C,0,0.2204859,14412 -243998,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.15780531,19166 -243999,CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1c(=O)oc2ccccc21,0,0.171008,18135 -244001,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.09150769,23000 -244012,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCOCC2)cc1,0,0.13711935,20625 -244014,Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccco1,0,0.3788443,6323 -244020,CN(CCOc1ccccc1)C(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.5265987,2694 -244021,Cc1cccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)c1,0,0.31495363,8784 -244028,CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)ccc1OCC(=O)N1CCOCC1,0,0.08994718,23053 -244032,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.2290207,13762 -244033,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C,0,0.4463702,4386 -244046,Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.070119984,23537 -244054,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.101448916,22624 -244066,O=C(N/N=C/c1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1969535,16100 -244067,CNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.15212286,19592 -244083,O=C(COc1cccc(C(F)(F)F)c1)NCC(c1cccs1)N1CCOCC1,0,0.22427794,14121 -244090,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.10932381,22251 -244105,CCC1CCc2sc(C(=O)NCC3CCCO3)cc2C1,0,0.22257099,14250 -244106,CCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15399764,19464 -244122,CCOC(=O)C1=C(COC(=O)Cc2ccc(Cl)cc2)NC(=O)NC1C,0,0.23402846,13432 -244123,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1,0,0.30208123,9381 -244132,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c(Cl)cccc12,0,0.4824797,3531 -244134,O=C(CN1C(=O)NC2(CCCC2)C1=O)Oc1ccc2ccc(=O)oc2c1,0,0.23502731,13361 -244144,CCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10863165,22294 -244146,CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24699168,12557 -244157,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)c1,0,0.10221388,22593 -244166,CCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2249412,14067 -244175,COc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.16306172,18744 -244195,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.07967229,23337 -244199,CCN(C(=O)COC(=O)c1cc(Cl)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22600034,13985 -244207,Cc1cccc(C(=O)NCC(=O)N2CCC2)c1,0,0.13436718,20817 -244235,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc2ccccc12,0,0.35073933,7295 -244267,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.2650444,11449 -244270,CCCCn1c(N)c(N(CCOC)C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)[nH]c1=O,0,0.13892075,20511 -244299,COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.29126206,9939 -244300,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NCc1ccc(Cl)cc1Cl,0,0.14889471,19809 -244304,O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Cl,0,0.14871478,19819 -244333,COc1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC,0,0.12399768,21457 -244347,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCSCc1ccco1,0,0.26457638,11478 -244385,CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.124778844,21408 -244388,CC(OC(=O)C1CC1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.16870266,18285 -244396,CCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.24478838,12696 -244407,COc1cc(C(=O)OCC(=O)N2CCC(C)CC2)cc2c1OCCO2,0,0.16503207,18565 -244421,CC(CNC(=O)COC(=O)c1cccnc1Cl)c1ccccc1,0,0.22160642,14316 -244445,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.15180434,19612 -244491,Cc1ccc(S(=O)(=O)NC2CCSC2=O)cc1C,0,0.20590606,15473 -244500,CCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12,0,0.26839092,11244 -244515,COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.10082365,22659 -244517,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccccc3F)cc2)cc1,0,0.28610042,10239 -244521,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.21567608,14758 -244553,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1N1CCCC1,0,0.15227365,19576 -244555,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc(Cl)c1,0,0.21689126,14660 -244558,CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.29757458,9625 -244559,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.7667279,395 -244568,Cn1c(N)c(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.10177258,22610 -244577,CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.18504006,17038 -244583,COc1ccc(CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1F,0,0.17476125,17845 -244590,COCc1c(C(=O)NCC2COc3ccccc3O2)oc2ccccc12,0,0.4342575,4733 -244593,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2295065,13717 -244605,Cc1cc(C)cc(NC(=O)CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1,0,0.18148632,17334 -244607,COc1ccc(C(=O)OC(C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.07357694,23474 -244615,CC1Cc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.18775655,16837 -244626,Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl,0,0.116361186,21881 -244635,CC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.122686215,21521 -244674,COc1cc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1,0,0.25920337,11762 -244691,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c(C)c1,0,0.32157585,8503 -244692,CN(C(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1,1,0.10898179,22275 -244708,CCCCN(C(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.0832434,23251 -244713,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1,0,0.15031895,19716 -244724,O=C(COC(=O)c1ccc(Br)o1)NC1CCCc2ccccc21,0,0.14115156,20363 -244728,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12735933,21267 -244732,Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)s1,0,0.1893372,16701 -244737,CC1CC(OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)O1,0,0.14056638,20398 -244738,COc1cc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc(OC)c1OC,0,0.15378517,19472 -244739,CC(C)Cn1c(CCC(N)=O)nnc1SC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.09010153,23048 -244757,Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1,0,0.27199644,11026 -244783,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.18635711,16962 -244792,O=C(COC(=O)Cc1ccc(F)cc1)NC1CCCCC1,0,0.099928305,22691 -244796,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1F,0,0.25435638,12056 -244802,Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)o1,0,0.16990568,18209 -244829,Cc1ccc(C)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.18796706,16816 -244852,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1,0,0.17510311,17820 -244880,CCCCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.12423562,21447 -244905,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1F,0,0.3613923,6928 -244923,COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.37358102,6498 -244936,Cc1cc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)ccc1Br,0,0.13715994,20621 -244938,COc1ccccc1NC(=O)COC(=O)c1cn(C)c2ccccc12,0,0.16098067,18920 -244939,Cc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.08436885,23223 -244954,Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)c1Cl,0,0.31021515,8983 -244981,CN(CC(=O)Nc1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21,0,0.44573203,4402 -244982,COc1ccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c(OC)c1,0,0.1934124,16354 -244990,O=C(Nc1ccc(C(F)(F)F)cc1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1,0,0.2804496,10544 -245010,CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccccc1,0,0.24023947,12991 -245031,Cc1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)o1,0,0.17052695,18166 -245032,COc1ccc(C(=O)NC2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1,0,0.15123132,19659 -245038,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.12450265,21427 -245061,N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)cc1,0,0.39730573,5752 -245084,CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.10941647,22247 -245085,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0,0.54088813,2462 -245127,Cn1c(SCC(=O)NC2CCCc3ccccc32)nnc1C1CC1,0,0.089702256,23061 -245156,Cc1nc(SCC(=O)N2c3ccccc3NC(=O)CC2C)c2c(C)c(C)sc2n1,0,0.2742456,10886 -245175,COc1ccc(NC(=O)CN2CCCC2c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.13015844,21087 -245188,Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.38325432,6161 -245192,CC1CCN(C(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)c2ccccc2S1,0,0.1570862,19230 -245193,O=C(CCc1c[nH]c2ccccc12)NN1C(=O)NC2(CCCCC2)C1=O,0,0.118275695,21773 -245202,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.16883163,18273 -245228,CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,1,0.25009298,12332 -245253,COc1ccccc1-c1noc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)n1,0,0.29251304,9869 -245281,CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccccc1Cl,0,0.22262058,14246 -245299,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0,0.2674873,11297 -245311,O=C(O)C(S)C(S)C(=O)O,0,0.23640329,13248 -245314,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1Cl,0,0.23021805,13666 -245321,CN(C(=O)COC(=O)C1=COCCO1)C1(C#N)CCCCC1,0,0.1385733,20534 -245323,CCCn1c(SCC(=O)Nc2cccc(F)c2)nc(O)cc1=O,0,0.19416167,16309 -245327,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(OC)ccc1OC,0,0.20399025,15595 -245329,CC(CNC(=O)COc1ccc2c(c1)OCO2)c1ccccc1,0,0.2150245,14807 -245332,CC(C)c1cccc(C(C)C)c1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O,0,0.23737504,13180 -245335,CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)C(C)C,0,0.16022827,18978 -245351,O=C(COc1ccc(Br)cc1)NCC1COc2ccccc2O1,0,0.22468914,14087 -245371,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1cccs1,0,0.15584268,19321 -245375,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.21616443,14720 -245377,N#Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.20366886,15625 -245379,CCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nsc1NC,0,0.12350079,21486 -245409,C[C@H](NC(=O)c1ccco1)C(=O)NCc1cccs1,0,0.12562059,21354 -245433,CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.2120803,15003 -245436,O=C(CN1CCSC1=O)Nc1ccc(N2CCOCC2)cc1,0,0.10991073,22223 -245443,Cc1ccc2nc(COC(=O)CNC(=O)c3ccccc3)cn2c1,0,0.15009183,19735 -245444,CC1CCC(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1,0,0.1313315,21003 -245453,CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.14082512,20385 -245461,COc1ccc(NC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)cc1Cl,0,0.11846856,21763 -245476,CCCc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1,0,0.09089479,23018 -245479,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1OC,0,0.1555975,19343 -245523,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.15801142,19150 -245528,Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.19087127,16573 -245535,CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(NC3CC3)s2)c1C,0,0.47120446,3785 -245537,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.1230697,21506 -245538,CCOc1ccc(OCCNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.35995746,6978 -245550,C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.0830341,23261 -245565,Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.13066666,21051 -245576,COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1,0,0.47149324,3778 -245593,O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1253783,21373 -245633,CCN(Cc1ccc(OC)c(F)c1)C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23744766,13176 -245640,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.3657257,6773 -245643,CC1CCCC(C)N1C(=O)COC(=O)c1c[nH]c2ccccc12,0,0.15537627,19358 -245650,COc1ccc(C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C1CCS(=O)(=O)C1,0,0.33956942,7758 -245653,CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1,0,0.1553914,19356 -245672,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)n1C1CC1,0,0.12368639,21476 -245678,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1,0,0.122709475,21520 -245699,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCCC1,0,0.24902387,12414 -245700,CC1CC(C)CN(C(=O)COC(=O)c2c[nH]c3ccccc23)C1,0,0.07007787,23538 -245710,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCC1COc2ccccc2O1,0,0.15911044,19059 -245718,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCCCC1,0,0.13503197,20760 -245720,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.22265407,14242 -245722,Cc1ccnc2nc(C(=O)OCC(=O)N3CC(C)CC(C)C3)nn12,0,0.05371536,23699 -245751,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(c2ccccn2)CC1,0,0.20503502,15530 -245766,CC(C)n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.14619137,20003 -245775,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13489898,20771 -245781,O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)N1CCCCC1,0,0.087419935,23129 -245790,O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1cc(Br)ccc1Br,0,0.5157559,2876 -245793,COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.22590417,13994 -245798,CCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.20929196,15219 -245840,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.11452931,21971 -245845,Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1C1CC1,0,0.061789166,23641 -245847,Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c(F)cccc12,0,0.4430767,4489 -245857,Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1,0,0.29551035,9726 -245868,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.2247087,14086 -245873,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1,0,0.4142755,5246 -245874,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1Cl,0,0.22754543,13875 -245878,CCN(C(=O)CSc1nc2ccccc2n1C)C1CCS(=O)(=O)C1,0,0.126723,21293 -245880,CC(OC(=O)c1ccc2ncsc2c1)C(=O)N(C)C1CCCCC1,0,0.328034,8226 -245890,COc1ccc(Cl)cc1C(=O)NNC(=O)C1CCCO1,0,0.21498223,14812 -245891,CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1,0,0.23470922,13384 -245892,Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c2ccccc2n1,0,0.27352175,10938 -245898,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnc(C)cn1,0,0.2640875,11499 -245914,Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.36788282,6706 -245942,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.16059981,18952 -245957,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCOc1ccccc1,0,0.19948167,15933 -245969,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F,0,0.12962498,21115 -245972,CC1CC(C)CN(C(=O)C(C)N(C)CC(=O)Nc2ccc(F)cc2)C1,0,0.089057006,23088 -245988,CCCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.2031998,15675 -245989,CCc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1,0,0.38068974,6255 -246005,N#CCCN(C(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.19143254,16529 -246016,O=C(COC(=O)CCC1CCCC1)Nc1ccc(F)cc1Cl,0,0.19525638,16236 -246025,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCc1ccc(F)cc1,0,0.12722965,21271 -246032,CN(C)S(=O)(=O)c1cccc(COC(=O)CNC(=O)c2ccc(Br)o2)c1,0,0.09627425,22823 -246058,N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F,0,0.5343182,2571 -246068,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.10406744,22508 -246095,CC(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1,0,0.5542894,2269 -246102,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2)CC1,0,0.32105985,8528 -246129,COc1cc(OC)cc(C(=O)NNC(=O)CCCOc2ccccc2)c1,0,0.2872659,10173 -246150,COc1ccccc1Nc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.19643708,16138 -246177,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.341161,7696 -246198,Cc1cc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl,0,0.18224865,17268 -246208,Nc1cccc2cc(-c3ccccc3)oc12,0,0.46721417,3873 -246210,NC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1,0,0.1040136,22512 -246215,Cc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-],0,0.14994125,19743 -246233,COc1ccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1,0,0.19160727,16513 -246235,Cc1cccc(N(Cc2ccccc2)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.24706978,12553 -246239,O=S(=O)(c1ccc(SCCOc2ccccc2Cl)nc1)N1CCCC1,0,0.19814144,16022 -246246,COc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.13838847,20547 -246248,COc1ccccc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.18939252,16691 -246251,CCOc1ccc(NC(=O)C(C)Oc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1,0,0.17877942,17533 -246253,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(c2ccco2)N2CCCC2)c1,0,0.26876673,11216 -246299,CCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc1C,0,0.27089584,11103 -246302,Cc1ccc(Cl)cc1N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1,0,0.15560314,19339 -246307,CC(C)C(=O)C1=Cc2cccc([N+](=O)[O-])c2OC1N1CCOCC1,0,0.33402613,7977 -246317,Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccccc2F)CC1,0,0.2078258,15338 -246320,c1ccc(CSc2nc3ncccn3n2)cc1,0,0.26866663,11220 -246326,Cc1ccc2oc(=O)c(-c3ccc(O)cc3)c(C)c2c1,0,0.7493012,493 -246327,C=CCSc1nnc(CCc2ccccc2)n1N,0,0.097137,22801 -246329,Cc1cccc(N2C(=O)C3CCCN3C2=S)c1C,0,0.37735182,6365 -246335,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.31693372,8707 -246336,O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21,0,0.17574267,17764 -246347,COc1cccc(C(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)c1,0,0.4387792,4598 -246376,CCc1ccc(NC(=O)C(C)Sc2nnc(CN3CCCC3)o2)cc1,0,0.10670422,22373 -246383,COc1cc(C(=O)OCC(=O)c2ccccc2)cc2c1OCCO2,0,0.26538587,11426 -246397,CCOc1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.26711014,11318 -246398,Cc1cc(=O)oc2cc(NC(=O)c3cc(F)ccc3F)ccc12,0,0.5168358,2849 -246420,Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.052534953,23708 -246429,COc1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22444506,14106 -246431,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1,0,0.16442877,18615 -246438,Cc1ccc(CONC(=O)c2ccccc2Cl)cc1,0,0.2669588,11326 -246452,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.08949283,23070 -246455,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3cccc(C)c3)CC2)cc1,0,0.22182707,14305 -246459,COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)N2CCCC2)cc1,0,0.2845406,10328 -246461,Cc1occc1-c1nnc(SCC(=O)NC2CCCCC2C)o1,0,0.15002301,19738 -246486,CCN1C(=O)C(=O)N(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O,0,0.1520383,19597 -246495,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.15113948,19663 -246514,CCCCC1(Br)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.3214486,8511 -246519,Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.18493722,17051 -246520,CCc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1,0,0.3086893,9060 -246532,O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.12862334,21178 -246547,CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C2=COCCO2)cc1,0,0.2732938,10945 -246555,O=S(=O)(NC1C2CC3CC(C2)CC1C3)c1ccccc1,0,0.16873826,18281 -246568,COC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,0,0.17445417,17870 -246569,CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCC1,0,0.10911229,22267 -246607,Cc1cc(C)c(NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c(C)c1,0,0.35830608,7039 -246623,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.22339699,14181 -246654,Cn1c(N)c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(C)c1=O,0,0.115656905,21907 -246667,Cc1ccc(NC(=O)CSc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.19622988,16157 -246690,Cc1ccc(OCCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.17536867,17795 -246692,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2N2CCOCC2)cc1,0,0.36800894,6701 -246695,COc1ccccc1N1CC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O,0,0.28136533,10495 -246707,O=C(COC(=O)c1ccc(F)cc1F)c1ccc[nH]1,0,0.16820045,18321 -246726,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C=O)CC1,0,0.3877088,6018 -246737,CCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.091211185,23007 -246751,CC(Oc1cccnc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1,0,0.30677927,9150 -246752,CCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.26588652,11385 -246754,COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.14474992,20104 -246759,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.46528643,3924 -246790,CCOc1ncccc1C(=O)OCCCC(=O)c1ccc(Br)cc1,0,0.21189016,15019 -246812,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.17491388,17835 -246815,COc1cc(OC)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1OC,0,0.10181944,22608 -246819,O=C(COC(=O)c1cccnc1Cl)NCCCc1ccccc1,0,0.14069025,20391 -246830,COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,0,0.2847924,10313 -246834,COc1ccc(C(=O)COC(=O)c2ccccc2O)c(OC)c1,0,0.2731672,10953 -246846,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(-c3ccccc3)c2c1=O,0,0.23585396,13296 -246862,Cc1cc(NC(=O)CON=C(N)CC(=O)Nc2ccccc2Cl)ccc1Br,0,0.21249041,14981 -246867,O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.2268879,13921 -246872,COc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1,0,0.0866196,23151 -246876,O=C(NCCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17066537,18158 -246877,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N(C)C1CCCCC1,0,0.18156123,17329 -246886,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccncc1,0,0.22550586,14023 -246890,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.2521682,12197 -246914,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCC1,0,0.14358248,20189 -246925,CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.122257166,21548 -246935,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.12722923,21272 -246941,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.054690015,23695 -246947,COc1cc(C(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.15585038,19320 -246949,CN(C(=O)c1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2cc(C(=O)O)ccc2Cl)cc1,0,0.19428897,16304 -246952,CC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,0,0.13615185,20697 -246958,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.16710901,18411 -247007,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)s1,0,0.15522559,19375 -247014,COc1ccc(OC)c(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.1281925,21203 -247017,CC1CC(C)CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.2596263,11738 -247019,CC(=O)c1cccc(NC(=O)COC(=O)CC2CC3CCC2C3)c1,0,0.063317455,23623 -247035,CC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,0,0.14810911,19865 -247044,CCC(C)n1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.128663,21175 -247045,O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2c(c1)OCO2,0,0.23995075,13010 -247047,CC(NC(=O)COC(=O)c1cc(Cl)ccc1O)C1CC2CCC1C2,0,0.1482191,19855 -247062,COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.10151796,22618 -247072,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1ccc2c(c1)CCC2,0,0.18674012,16928 -247076,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.23149453,13581 -247083,O=C(COc1ncnc2sccc12)NC1CCCCC1,0,0.1463109,19999 -247094,COc1cc(OC)cc(C(=O)NC(C(=O)OCn2nnc3ccccc3c2=O)C(C)C)c1,0,0.1560125,19309 -247099,CC1CCCCC1NC(=O)COc1ncnc2sccc12,0,0.146556,19982 -247102,Cc1ccc2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2c1,0,0.057520416,23678 -247116,Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-],0,0.14537933,20063 -247122,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.19436899,16299 -247134,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.24203707,12862 -247146,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1C,0,0.26830968,11250 -247162,CC1CCCCN1C(=O)COC(=O)c1ccc2ccccc2n1,0,0.17908953,17509 -247168,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)nn12,0,0.13476743,20783 -247176,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cc(C)oc2C)c1,0,0.24540436,12644 -247180,Cc1ccc(NC(=O)Cc2nc(COC(=O)Cc3cccc(C(F)(F)F)c3)cs2)cc1,0,0.19169389,16502 -247195,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.209884,15167 -247198,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2340143,13435 -247212,COc1cc(OC)cc(C(=O)NC(C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1,0,0.38206744,6201 -247238,CC(C(=O)NC1CCCc2ccccc21)N1C(=O)C2CCCCC2C1=O,0,0.106972575,22358 -247248,N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.23147666,13582 -247267,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(C)c1ccc(Cl)c(Cl)c1,0,0.23105545,13608 -247331,O=C(CNC(=O)c1ccccc1F)OCc1nc2ccc(Cl)cc2n1CCO,0,0.26209936,11603 -247332,NS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,0,0.35316977,7207 -247359,COC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,0,0.56647706,2082 -247361,COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.24146461,12909 -247364,CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2C)ccc1OCC(=O)N1CCOCC1,0,0.12618728,21328 -247374,COc1ccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1,0,0.24579403,12624 -247433,CN(c1ccc(OCC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.16521914,18549 -247447,CCOc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1,0,0.27961677,10589 -247449,O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(c2cccc(Cl)c2)CC1,0,0.23805395,13125 -247459,Cc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.13489057,20775 -247474,CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O,0,0.111170694,22156 -247479,COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCCC1,0,0.20449258,15570 -247482,Cc1cc(C(=O)NNC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)o1,0,0.3248929,8363 -247490,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cncc(Br)c1,0,0.11407086,21992 -247515,CN(Cc1ccccc1Cl)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15646088,19283 -247550,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3N3CCOCC3)c2c1,0,0.34227118,7647 -247574,COc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.32829145,8214 -247588,COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.16901043,18265 -247596,Cc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1C,0,0.11752066,21816 -247605,Cc1c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.206265,15448 -247618,O=C(COC(=O)C1=COCCO1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.18493804,17049 -247652,NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)ccc1Cl,0,0.07713662,23399 -247661,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.06907315,23553 -247664,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3F)cc2)n1,0,0.3259233,8310 -247675,Nn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1,0,0.20944875,15208 -247678,O=C(COc1ccccc1[N+](=O)[O-])NCC1(N2CCCCC2)CCCCC1,0,0.27710688,10724 -247689,COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)c3ccccc3n2)cc(OC)c1OC,0,0.5801721,1909 -247696,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.14300857,20231 -247710,Cc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.24379158,12761 -247734,Cc1sc2ncnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)c2c1C,0,0.3272878,8250 -247743,CCC(=O)N(c1nnc(SCC(=O)Nc2ccccc2Cl)s1)C1CC1,0,0.14458299,20116 -247759,NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.27536845,10828 -247760,COc1ccc(C)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.362226,6895 -247793,O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.13211519,20945 -247810,O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O,0,0.31964958,8583 -247820,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2cc(C)c(C)cc2C)C1=O,0,0.15364118,19483 -247844,CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C)C1CCS(=O)(=O)C1,0,0.30833632,9081 -247865,O=C(CCOc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15143317,19646 -247877,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccccc2Cl)o1,0,0.41928634,5117 -247890,Cc1cccc(OCCCC(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.19179048,16500 -247902,Cc1ccc(F)cc1NC(=O)CSCc1c(C)noc1C,0,0.12935852,21132 -247920,Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1CC(F)(F)F,0,0.24817656,12471 -247939,CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)C2CCCN2C(=O)c2cccs2)cc1,0,0.15739162,19209 -247947,CCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.21679124,14670 -247955,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCOc1ccccc1,0,0.19948167,15934 -247956,CCc1cccc2c(C(=O)COC(=O)c3cnc(C)cn3)c[nH]c12,0,0.33453402,7953 -247968,CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)CC1,0,0.08832558,23102 -247977,COC(=O)CCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.07094543,23524 -247979,Cc1ccc(C)c(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.36639982,6752 -247982,O=C(C1CCC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.124640994,21417 -247983,CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1,0,0.10289354,22562 -247993,CCOC(=O)c1sc2nc(C)nc(SC(C)C(=O)N(C)c3ccccc3)c2c1C,0,0.45880607,4068 -248021,COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.11565868,21906 -248024,CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1,0,0.15249258,19561 -248032,COc1ccc(C(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)cc1,0,0.12078749,21636 -248036,CCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.12240454,21537 -248043,COc1cccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1,0,0.37891877,6317 -248063,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.10442072,22493 -248064,O=C(Cn1cnc2sccc2c1=O)NC1CCCCC1,0,0.15477422,19410 -248075,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c(F)c1,0,0.17613511,17737 -248084,N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1,0,0.15915096,19056 -248087,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1,0,0.1058922,22420 -248101,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1,0,0.20407796,15588 -248119,CC1CN(C(=O)C(C)OC(=O)c2ccc3ncsc3c2)CC(C)O1,0,0.2482456,12465 -248128,COc1ccc(C)cc1NC(C)C(=O)NC(=O)NC1CCCCC1,0,0.18016101,17423 -248131,CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1,0,0.47792202,3635 -248136,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.19479361,16268 -248141,CCOC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1C,0,0.11640298,21878 -248166,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)o1,0,0.13359134,20851 -248171,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccc(F)c1,0,0.19129777,16542 -248172,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)c(C)c1,0,0.23154902,13577 -248178,CCC(Oc1ccccc1)C(=O)N(CC)CC(=O)NCc1ccc(F)cc1,0,0.20774293,15350 -248182,CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.285089,10297 -248201,O=C(NCCc1ccc(OC(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.2576461,11863 -248209,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CC1CC2CCC1C2,0,0.09720081,22798 -248211,CCOC(=O)/C=C/C(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCOCC1,1,0.1860437,16980 -248216,COc1ccccc1-c1nnc(SCC(=O)NC2CC2)n1C,0,0.13638934,20674 -248224,COc1ccc(CCN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC,0,0.18881819,16741 -248246,CC(C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1,0,0.15048318,19708 -248249,CCOc1ccccc1-c1nnc(SCC(=O)NC2(C#N)CCCC2)o1,0,0.2035319,15635 -248255,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2ccccc2)CC1,0,0.22262642,14244 -248263,Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cccs3)c2)c1,0,0.27607712,10789 -248269,COc1ccc(C(=O)NCC(=O)OCc2ccc(Cl)cc2Cl)cc1OC,0,0.13249624,20918 -248278,Cc1csc(SC(C)C(=O)Nc2ccccc2C)n1,0,0.1895917,16672 -248286,Cc1ccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c(Br)c1,0,0.19792378,16035 -248300,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)o1,0,0.16722366,18406 -248310,CC(C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1ccccc1Cl,0,0.27133822,11073 -248314,CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1,0,0.10445705,22491 -248316,CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.11013243,22209 -248323,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.18272987,17224 -248340,COc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)c1,0,0.24072288,12954 -248405,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.2341311,13425 -248418,COc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2cccs2)c1,0,0.19747984,16066 -248425,O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.29450274,9772 -248428,COc1ccc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1F,0,0.15654625,19276 -248432,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)NC3CCCC(C)C3C)C2=O)cc1,0,0.2492235,12397 -248433,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3nnc(-c4ccccc4)o3)cc2)cc1,0,0.28308493,10403 -248450,Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O,0,0.27433953,10881 -248488,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.27675787,10746 -248502,COc1ccc(CN(C)C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1OC,0,0.33281285,8029 -248519,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cc1,0,0.34196407,7662 -248522,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N1CC(=O)Nc2ccccc21,0,0.21510439,14800 -248532,CC(CNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccccc1,0,0.18650202,16949 -248534,O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.27093866,11101 -248544,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)NC1(C#N)CCCCC1,0,0.20162445,15800 -248549,CCC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.24312195,12801 -248564,CSc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.12486479,21401 -248567,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1S(=O)(=O)N(C)C,0,0.3118127,8915 -248579,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.08033462,23318 -248591,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1C,0,0.25580907,11962 -248602,Cc1c(Cl)cccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.08530517,23197 -248618,CCCN(CC(=O)Nc1ccccc1OC)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.30222297,9375 -248632,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)c1C,0,0.42282978,5011 -248633,Cc1cc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)c2ccccc2n1,0,0.35716575,7082 -248638,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1C,0,0.1596155,19020 -248651,CC(OC(=O)c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.13402599,20830 -248681,COC(=O)c1ccc(COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.15124547,19658 -248685,CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1,0,0.20152552,15807 -248689,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.1444772,20121 -248697,CC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.2972112,9641 -248705,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1,0,0.24561928,12631 -248708,COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.2524574,12177 -248709,O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccc(Cl)cn12,0,0.16867644,18286 -248719,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1C,0,0.13204446,20954 -248723,CC(C)COC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,0,0.12664509,21301 -248738,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccccc2[nH]1,0,0.66527754,981 -248760,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.27738348,10713 -248772,Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.09243394,22964 -248777,Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3n2)c1C,0,0.21165079,15036 -248782,CC1(C)NC(=O)N(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.18550861,17005 -248784,CCN(C(=O)c1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15318306,19525 -248793,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,0,0.22919554,13742 -248800,CC1CCCN(CC(=O)NC(=O)NC2CCCCC2)C1,0,0.17071126,18153 -248813,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c1,0,0.17828292,17562 -248818,CN(Cc1ccccc1Cl)C(=O)CCNC(=O)c1ccco1,0,0.079150036,23344 -248838,CCOC(=O)N1CCN(C(=O)C(CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC1,0,0.18400885,17130 -248847,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccc(Cl)cc1Cl,0,0.28143683,10491 -248853,CCc1ccccc1NC(=O)CNC(=O)CCNC(=O)Nc1ccccc1,0,0.16449614,18609 -248872,Cc1c(Cl)cccc1NC(=O)CNC(=O)Cc1c[nH]c2ccccc12,0,0.27404705,10897 -248874,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.17655256,17701 -248898,Cc1nnc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)s1,0,0.23948698,13040 -248901,CN(CC(=O)Nc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.18886131,16739 -248904,COc1cc(CCC(=O)NC2(C)CCS(=O)(=O)C2)cc(OC)c1OC,0,0.25451213,12050 -248909,COc1cccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1OC,0,0.16154967,18869 -248916,Nc1cc(N)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.22741017,13884 -248931,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1C,0,0.23419227,13420 -248981,Cc1ccc(C2=N/C(=C\c3ccc(F)cc3)C(=O)N2)cc1,1,0.66704834,975 -248992,Cn1ccc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.36195755,6907 -249017,O=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1,0,0.6295713,1328 -249025,Cc1ccc(OC(F)F)c(N2C(=O)C3C4CCC(O4)C3C2=O)c1,0,0.30255437,9360 -249041,O=C(NOCc1ccccc1)c1ccc(Cl)cc1Cl,0,0.25586942,11954 -249050,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.029272953,23767 -249077,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1,0,0.3215389,8507 -249082,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(CSC)o3)CC2)cc1,0,0.15976581,19011 -249093,COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F,0,0.10603717,22410 -249096,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1,0,0.11151735,22132 -249098,C=CCSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.100580454,22675 -249099,Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.27365914,10929 -249105,CCCn1c(SCC(=O)Nc2ccccc2Cl)nc(O)cc1=O,0,0.296908,9659 -249145,Cc1cnc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cn1,0,0.20025608,15891 -249159,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.1352126,20751 -249163,COc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1C,0,0.2015953,15802 -249222,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.20340747,15654 -249225,O=C(c1ccc2nccnc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.27214876,11014 -249231,CC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)nc1C,0,0.22930239,13734 -249240,COC(=O)c1ccc(NC(=O)CCN2C(=O)NC(C)(C)C2=O)cc1,0,0.15660456,19269 -249252,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10665086,22376 -249280,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c(C)c1,0,0.28658205,10213 -249293,COc1ccc(Cl)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.14930323,19789 -249294,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccc(C(F)(F)F)c1,0,0.121994965,21563 -249297,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.14336266,20206 -249307,O=C(CSc1ccc2ccccc2n1)NC1CC1,0,0.28777736,10147 -249321,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.22056274,14408 -249331,CCc1nn2c(=O)cc(COC(=O)c3ccc(SC)cc3OC)nc2s1,0,0.29857343,9577 -249350,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.23521283,13345 -249355,CCN(C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10461618,22481 -249356,Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccccc2)c1C,0,0.34269255,7633 -249374,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.14528215,20071 -249398,CSc1ccccc1NC(=O)CN(C)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.21864496,14545 -249403,Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1O,0,0.19065624,16591 -249423,CC(Oc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1,0,0.1987988,15977 -249441,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NC1CC1,0,0.2093397,15217 -249442,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.39848787,5706 -249447,CCc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.11373155,22014 -249451,Cc1cc(C)cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.19013688,16637 -249459,CC(NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c1)c1ccccc1,0,0.12998274,21098 -249478,COc1ccc(C)cc1NC(=O)CO/N=C(\N)CC(=O)Nc1ccccc1OC,0,0.15429188,19442 -249493,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1,0,0.25505456,12014 -249501,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/C(=O)O)c2)cc1,0,0.28380856,10368 -249504,Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.3445563,7551 -249516,N#CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.34213042,7656 -249519,CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.13084084,21039 -249520,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1342926,20819 -249524,COc1ccccc1N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1,0,0.52201504,2754 -249530,O=C(COC(=O)COc1ccccc1)NCCC1=CCCCC1,0,0.09682344,22808 -249531,CN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17386521,17916 -249538,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2o1,0,0.33707866,7843 -249562,C=CCN(C(=O)CSc1nnnn1C)c1nc(-c2ccccc2)cs1,0,0.11692339,21850 -249564,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1,0,0.09964364,22697 -249584,N#Cc1ccc(CN2CCN(C(=O)c3cc(Cl)c4c(c3)OCCO4)CC2)cc1,0,0.39800394,5722 -249608,COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.33023313,8131 -249620,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1,0,0.25366905,12104 -249641,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.090765275,23026 -249646,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.21698385,14653 -249657,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)c1,0,0.12633671,21317 -249669,CCOC(=O)C1=C(COC(=O)CCOc2ccc(OC)cc2)NC(=O)NC1C,0,0.1674941,18383 -249676,O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,0,0.26042905,11697 -249686,CCOC(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1,0,0.14032216,20410 -249695,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCOC1=O,0,0.13446462,20809 -249722,O=C(Nc1ccc(F)cc1F)C1CC(=O)N(Cc2ccccc2)C1,0,0.20605658,15462 -249761,CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1,0,0.09724448,22794 -249764,O=C(COC(=O)c1ccc(F)cc1Cl)NCc1ccco1,0,0.16943127,18232 -249790,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)O)cc1,0,0.07187174,23511 -249797,O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC1CCCCC1,0,0.19365169,16340 -249811,Cc1cc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1C,0,0.20347546,15644 -249819,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.13308734,20882 -249825,COc1ccc(NC(C)=O)cc1NC(=O)C1CCCN1C(=O)c1cccs1,0,0.098042086,22770 -249831,O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.16426405,18634 -249848,COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1,0,0.11845527,21765 -249856,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.07084498,23527 -249867,NCCCS(=O)(=O)O,0,0.30571604,9195 -249876,CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.2091378,15230 -249882,CCc1ccccc1N1CC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1=O,0,0.26898384,11201 -249888,COc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)Nc2ccccc2)cc1,0,0.13002059,21096 -249906,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccncc2)cc1Br,0,0.32108316,8526 -249913,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl,0,0.20351522,15638 -249916,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.545579,2394 -249947,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1,0,0.1889565,16729 -249957,CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.16411993,18650 -249965,COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccc(C)c1,0,0.2048852,15544 -249980,CC(OC(=O)C1CC1C)C(=O)Nc1ccc(Cl)cn1,0,0.17218226,18037 -250044,COc1cc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)ccc1OC(F)F,0,0.33421394,7967 -250055,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.12551086,21363 -250065,CCCn1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O,0,0.22207561,14288 -250066,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N1CCCCC1C,0,0.27128124,11077 -250084,O=C(C1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(c2ccccc2)CC1,0,0.15794817,19156 -250097,Cc1ccccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12,0,0.12393925,21462 -250109,COc1ccc(OCc2nnc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1,0,0.18727869,16884 -250128,COc1ccc(/C=C/C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.2546886,12037 -250139,Cc1cccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c1C,0,0.088434316,23100 -250143,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1,0,0.1830151,17197 -250150,O=C(CCNC(=O)c1ccc(Br)cc1)NC1CCCCCC1,0,0.13183995,20968 -250157,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1,0,0.08550684,23190 -250161,COc1ccc2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)[nH]c2c1,0,0.14491796,20089 -250176,COC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,0,0.109761044,22231 -250182,CCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.21002486,15157 -250197,O=C(OCCN1C(=O)c2ccccc2C1=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14084844,20384 -250223,O=C(OCC(=O)N1CCc2ccccc21)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.19807549,16027 -250235,Cc1ccc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1,0,0.28341988,10387 -250237,Cn1cccc1CC(=O)NNC(=O)Nc1ccccc1F,0,0.17367786,17934 -250244,Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c(=O)n(-c2ccccc2)n1C,0,0.09475028,22892 -250252,CC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.15824714,19124 -250254,Cc1cc(C)cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)c1,0,0.11249541,22076 -250261,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.08194714,23291 -250265,CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17427841,17885 -250267,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.2024842,15733 -250290,Cn1nc(C(=O)NC2CCC(O)CC2)c2ccccc2c1=O,0,0.2161584,14721 -250304,COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1=NNC(=O)CC1,0,0.16592236,18506 -250312,COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(C)cc3)coc2c1,0,0.17634769,17718 -250321,O=S(=O)(c1c(F)cccc1F)N1CCCC2CCCCC21,0,0.221395,14333 -250327,Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.44558215,4408 -250328,O=C(/C=C/c1ccccc1Cl)OCC(=O)c1ccc[nH]1,0,0.2818757,10457 -250337,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(F)c(F)c1,0,0.082408555,23275 -250343,CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccccc2F)CC1,0,0.09186731,22982 -250352,CCCC(NC(=O)C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.19502428,16254 -250354,N#Cc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.18229136,17263 -250356,O=C(COc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1,0,0.23337074,13477 -250360,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.19695365,16099 -250366,Cc1cc(Cl)ccc1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.19338843,16360 -250368,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.11050492,22186 -250389,CCOc1ccccc1N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1,0,0.28640348,10219 -250405,Cc1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)c(C)c1,0,0.07425928,23460 -250418,Nc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1,0,0.16006358,18990 -250419,CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.29724482,9636 -250421,NC(=O)c1ccc(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.1244631,21431 -250446,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCc1ccccc1,0,0.2527704,12159 -250463,Cc1ccc(CNC(=O)C(N=C2NS(=O)(=O)c3ccccc32)C(C)C)cc1,0,0.25155008,12232 -250479,CC(Sc1nnnn1C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.19862132,15994 -250490,CC(=O)c1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1,0,0.24639238,12593 -250494,O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1429421,20238 -250501,C[C@H](NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.14651799,19988 -250553,CCc1cccc(C)c1NC(=O)CCN1C(=O)NC(C)(C)C1=O,0,0.24256489,12837 -250564,CC(OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.51912993,2806 -250575,COc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(OC)c1,0,0.094496585,22900 -250587,CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccccc2Br)c(N)n(Cc2ccccc2)c1=O,0,0.26575503,11395 -250592,CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CCCCC1,0,0.14463747,20110 -250597,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc([N+](=O)[O-])ccc1F)C2=O,0,0.16952944,18224 -250613,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.2788011,10634 -250619,COc1ccc(N2CCN(C(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)CC2)cc1,0,0.25791612,11845 -250640,CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCC2,0,0.20400512,15594 -250647,Cc1ccc2c(CC(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.26795372,11270 -250657,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O,0,0.12535505,21374 -250660,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,0,0.2914889,9927 -250662,COC(=O)c1cccc(NC(=O)C2CCCN2C(=O)c2cccs2)c1,0,0.13433908,20818 -250666,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CC1,0,0.14320803,20218 -250667,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C(F)(F)F,0,0.1119509,22109 -250670,Clc1ccccc1Nc1nc2ccccc2o1,0,0.4938503,3293 -250673,COc1cc(OC)cc(C(=O)NC2CC3CCC(C2)N3C)c1,0,0.25026163,12326 -250681,COc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)c(OC)c1,0,0.2533561,12124 -250688,CC1CCN(C(=O)COC(=O)COc2ccccc2C#N)CC1,0,0.092571095,22958 -250701,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.15359114,19487 -250702,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(Cl)ccc2c1=O,0,0.16446728,18612 -250726,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2,0,0.23338267,13476 -250727,O=C(O)c1cc2c(cc1NC(=O)C1CCCC1)OCCO2,0,0.10870035,22291 -250729,CC1CCCCC1NC(=O)CSc1nnnn1C,0,0.14994158,19742 -250730,O=C(c1ccc(F)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.21954374,14481 -250748,CC(OC(=O)c1ccccn1)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.24497057,12678 -250750,Cc1cc(C)n2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)nc2n1,0,0.16262585,18786 -250757,Cc1cccc(NC(=O)CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)c1C,0,0.1484391,19836 -250782,Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1CC1CCCO1,0,0.10102841,22650 -250804,Cc1cccc2nc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cn12,0,0.21712522,14644 -250807,COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1,0,0.1784948,17546 -250813,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1,0,0.10329254,22544 -250822,O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)s1,0,0.29497954,9747 -250826,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.3268077,8274 -250839,O=S(=O)(NCc1nnc2ccccn12)c1ccc(Cl)cc1,0,0.3011276,9426 -250861,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1,0,0.13636942,20676 -250866,CC1CCCCC1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.09817516,22758 -250882,O=C(Cc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.3014735,9409 -250887,CC(Oc1cccc([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1,0,0.13903624,20508 -250890,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.2391167,13055 -250893,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3CC2C)C1=O,0,0.25341737,12119 -250961,CCC(CC)NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.113175586,22036 -250965,Cc1ccc(-n2nnnc2SCC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)c1,0,0.12842643,21192 -250968,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2)CC1,0,0.26969916,11165 -250973,CCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07771949,23384 -250974,COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.19468127,16275 -251019,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)cc1,0,0.07853938,23360 -251034,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)NC1C,0,0.14690647,19959 -251035,Cc1sc2nc(CSCC(=O)N3CC(C)OC(C)C3)[nH]c(=O)c2c1C,0,0.14216769,20286 -251047,CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccco2)cc1OCC,0,0.40518662,5496 -251065,CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.1597616,19012 -251073,COc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c([N+](=O)[O-])cc1OC,0,0.16583736,18513 -251075,O=C(COC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)cn1,0,0.21407615,14879 -251091,Cc1csc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,0,0.29865167,9572 -251094,CCOc1ccc2oc(C(=O)OCC(=O)NCc3ccc(OC)cc3)c(C)c2c1,0,0.48723727,3439 -251100,CC(NC(=O)c1ccccc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.18947478,16683 -251108,Cc1csc(SCC(=O)NC2CCCC2)n1,0,0.1806963,17384 -251110,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1,0,0.23418082,13422 -251121,CCN(C(=O)COC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1)C1CCS(=O)(=O)C1,0,0.21584293,14745 -251156,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)NCc2ccccc2)cc1,0,0.1605878,18954 -251171,COc1ccccc1OCCC(=O)NNC(=O)c1ccccc1F,0,0.13615277,20696 -251177,COc1ccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1OC,0,0.18957102,16675 -251179,O=C(NCCc1ccc(Cl)cc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.23696049,13208 -251192,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1,0,0.46423584,3951 -251211,Cc1c(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,0,0.07922622,23340 -251219,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2ccc(=O)oc2c1,1,0.23502731,13362 -251228,Cc1c(C(=O)OCC(=O)N2CCCCC2C)oc2ccccc12,0,0.21644151,14693 -251252,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1cccnc1,0,0.40325177,5553 -251254,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1,0,0.3489594,7359 -251263,O=C(CCNC(=O)c1ccc(Cl)cc1)NCC(c1ccco1)N1CCCC1,0,0.19582601,16186 -251267,CC(C)N(C(=O)COC(=O)Cn1cnc2ccccc21)c1ccccc1,0,0.19224924,16468 -251276,O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.15222193,19581 -251286,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NC(C)CCc1ccccc1)C2=O,0,0.19230403,16465 -251292,COc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.14843616,19837 -251307,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13634093,20680 -251322,CCOC(=O)C1=C(COC(=O)CCc2ccccc2)NC(=O)NC1C,0,0.17060396,18161 -251323,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccccc2)cc1C,0,0.109365925,22249 -251324,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1,0,0.42544207,4948 -251330,COc1ccc(C(CNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1,0,0.24410018,12733 -251340,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,0,0.265675,11404 -251345,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(=O)[nH]c2)c1,0,0.17428008,17884 -251363,Cc1c(C(=O)Nc2nc(-c3ccccn3)cs2)oc2ccccc12,0,0.65413404,1083 -251366,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)cc2C)CC1,0,0.41505626,5213 -251382,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CCCC1,0,0.13366629,20846 -251385,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)c(C)c1,0,0.20708105,15396 -251423,O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)Nc1ccccc1Br,0,0.13070735,21047 -251426,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.21694897,14656 -251438,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1OCC#N,0,0.38971028,5950 -251449,CCCCCCC1(C)NC(=O)N(C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.13268287,20899 -251470,Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1ccc(Cl)cc1,0,0.49081272,3357 -251485,CCN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16733511,18397 -251489,O=C(CCC(=O)c1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.1802191,17421 -251491,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.257199,11885 -251495,CC12CCC(=O)N1C(C(=O)NNC(=O)COc1ccccc1F)CS2,0,0.10652278,22385 -251504,CCC(C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1,0,0.250756,12282 -251506,O=C(CCNC(=O)c1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.13501649,20763 -251507,O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15936519,19043 -251509,O=C(Nc1ccc2c(c1)OCCO2)c1cnn(-c2ccccc2)n1,0,0.46856412,3849 -251521,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C)s3)c2)cc1,0,0.40969923,5370 -251555,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(Cl)c1OC,0,0.30515394,9225 -251569,CCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.4358712,4684 -251579,Cc1sc2nc(CN3CCOCC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.328271,8217 -251581,CNc1snc(C)c1C(=O)OCC(=O)Nc1ccc(C)cc1F,0,0.20865104,15269 -251583,O=C1CN(C(=O)COc2ccccc2Cl)c2ccccc2N1,0,0.27262923,10990 -251619,O=C(COC(=O)C1CC2CCCC(C1)C2=O)c1cccc(Br)c1,0,0.2450588,12672 -251663,CCOc1ccc(OCC)c(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.2473731,12532 -251670,Cc1cnc(NC(=O)c2ccc3c(c2)OCCO3)s1,1,0.40043417,5643 -251694,CC1CCCC(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1C,0,0.16308276,18742 -251711,Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccccc2)cc1,0,0.15800057,19151 -251713,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1,0,0.09568133,22854 -251722,CCOc1ccc(NC(=O)CN(C)C(=O)CSc2ccccc2)cc1OCC,0,0.1411939,20357 -251723,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OCC,0,0.06356719,23620 -251745,O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1)Nc1cccc(F)c1,0,0.21327372,14927 -251746,COc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.19938995,15944 -251752,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc([N+](=O)[O-])ccc1F,0,0.122484036,21532 -251765,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CC(C)c2ccccc2)cs1,0,0.15715599,19227 -251772,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.19637263,16142 -251778,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cc(Cl)ccc1Cl,0,0.21776415,14605 -251784,O=C(COC(=O)CNC(=O)c1ccccc1)NC1CCCCC1,0,0.09831073,22749 -251788,Cc1nc(SCC(=O)Nc2ccccc2Cl)c2c(C)c(C)sc2n1,0,0.35764393,7064 -251799,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.76960397,383 -251824,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.22383256,14154 -251831,O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24766284,12513 -251860,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1,0,0.12252817,21527 -251870,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1,0,0.47350174,3729 -251886,Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.18276353,17220 -251888,Cc1ccc2cccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c2n1,0,0.2710899,11086 -251889,CC1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.1419188,20306 -251902,CN(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1,0,0.09064595,23030 -251912,CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1,0,0.12855485,21185 -251915,CC1CCCCC12NC(=O)N(CC(=O)OCc1cccc(F)c1)C2=O,0,0.11914739,21733 -251921,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)nc2n1,0,0.23289444,13506 -251930,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)CC1,0,0.22182979,14304 -251935,Cc1cccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)cs2)c1,0,0.21802084,14586 -251937,CN(C(=O)COC(=O)C1COc2ccccc2O1)C1(C#N)CCCCC1,0,0.14056486,20399 -251943,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1,0,0.28671095,10202 -251945,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc2ccccc2cc1OC,0,0.3566014,7103 -251953,CC(NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1Cl,0,0.16872904,18283 -251964,O=C(NC(=S)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.3451785,7528 -251982,COc1cc2c(cc1OC)CN(C(=O)c1nn(Cc3ccccc3)c(=O)c3ccccc13)CC2,0,0.51086605,2969 -251993,CC1CCC(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)CC1,0,0.09786006,22772 -251998,Cc1cc(OCC(=O)OCC(=O)NC2CCCC2)ccc1Cl,0,0.12632446,21319 -252024,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.047654405,23734 -252027,CC1CCCCC12NC(=O)N(CC(=O)N1CCc3ccccc3C1)C2=O,0,0.12899163,21161 -252048,COc1ccc(C(CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCOCC2)cc1,0,0.2661218,11371 -252054,CC1CCCC(NC(=O)NC(=O)COC(=O)c2ccc(O)cc2O)C1C,0,0.15819201,19133 -252060,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1C,0,0.16938828,18235 -252072,COc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1,1,0.124305256,21440 -252086,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.23712687,13199 -252093,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.116939925,21847 -252109,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.037448328,23757 -252118,COc1ccccc1N(CC(=O)Nc1ccccc1)S(=O)(=O)c1cccs1,0,0.4007226,5630 -252125,COc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCCC1,0,0.25674242,11907 -252130,O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)nc1,0,0.22637397,13958 -252149,Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.27612817,10781 -252160,CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccco2)cc1,0,0.15214483,19589 -252163,Cc1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NC2CC2)o1,0,0.1986537,15990 -252165,CCN(C(=O)COC(=O)c1cc(C)n(C2CC2)c1C)c1ccccc1,0,0.17904085,17513 -252169,O=C(Nc1cc([N+](=O)[O-])ccc1O)NC1CCS(=O)(=O)C1,0,0.18516435,17026 -252189,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.14732447,19930 -252192,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.46221334,4002 -252200,CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.20865424,15268 -252229,COc1ccc(N2CCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1,0,0.26981962,11161 -252250,Cc1ccccc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2,0,0.11231903,22087 -252258,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.17447725,17868 -252269,Cc1cc(C)cc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,1,0.13320166,20875 -252272,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16454808,18603 -252303,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)nc1,0,0.27400374,10901 -252306,CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21,0,0.22291096,14218 -252307,Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1,0,0.23591222,13290 -252312,CCCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C1=O,0,0.20734374,15380 -252320,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.13998708,20443 -252333,CCCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.18204333,17281 -252344,O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.48397934,3500 -252361,COCCn1c(SCC(=O)NNC(=O)c2cc(Cl)ccc2OC)nnc1-c1ccncc1,0,0.13437858,20816 -252367,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccccc32)O1,0,0.14680639,19966 -252374,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C2=O,0,0.14486021,20097 -252381,CCOC(=O)C1=C(COC(=O)CC(C)c2ccccc2)NC(=O)NC1C,0,0.14374784,20171 -252394,O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.21433309,14861 -252407,CCOc1ccccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13032861,21073 -252421,CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC,0,0.16126762,18897 -252430,O=C(OCC(=O)c1ccc[nH]1)c1ccc(Br)cc1,0,0.16623537,18484 -252440,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.26382193,11516 -252442,CCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.22154479,14320 -252443,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.18374309,17152 -252448,CNc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-],0,0.17131974,18105 -252459,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl,0,0.29761666,9623 -252466,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(F)cc2)c1,0,0.33213893,8053 -252468,COC(=O)c1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c(C(=O)OC)c1C,0,0.19663349,16124 -252491,Cc1cccnc1NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.15807118,19142 -252499,COc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2)c1,0,0.25515425,12005 -252509,CCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.14693408,19956 -252540,COCCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.2596117,11740 -252578,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.06306516,23626 -252593,Cc1ccc(C)c(S(=O)(=O)N(C)Cc2cccs2)c1,0,0.34978977,7334 -252594,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.27688685,10736 -252604,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.30277768,9351 -252608,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.06862336,23558 -252634,CCC(C)N(C(=O)CSc1nc(C)cc(C)c1C#N)C1CCS(=O)(=O)C1,0,0.30355856,9302 -252640,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccnc2Cl)C(C)C)c1,0,0.13220929,20938 -252644,Cc1ccc(C(=O)NNC(=O)c2ccccc2OCc2c(C)noc2C)cc1,0,0.48696607,3442 -252646,CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2964974,9680 -252669,COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.3613872,6929 -252670,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.1650557,18562 -252671,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.14812897,19862 -252683,CC(NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1,0,0.16389471,18670 -252685,O=C(COc1cccnc1[N+](=O)[O-])Nc1cccc2ccccc12,0,0.30998972,8994 -252719,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2nc1CC,0,0.39152616,5908 -252728,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.40155008,5601 -252744,COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)CC2)c1,0,0.18507463,17033 -252752,COc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.15685414,19248 -252759,CC1CCCC(C)N1C(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.18300955,17198 -252760,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.37455103,6464 -252777,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.22480243,14082 -252821,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c1,0,0.13522457,20750 -252828,O=C(O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.17660595,17698 -252847,COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC1CC1,0,0.31689423,8709 -252863,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccccc3F)CCCC2)cc1,0,0.17321604,17970 -252864,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1,0,0.33095053,8101 -252865,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccs1,0,0.2418509,12876 -252883,CCOc1ccc(C(=O)CCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,0,0.25404078,12086 -252893,Cc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)o1,0,0.13618271,20691 -252905,CCc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,1,0.1020919,22599 -252914,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N1CCCC1,0,0.12738828,21263 -252931,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1,0,0.12661265,21303 -252947,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccncc2)cc1,0,0.18174586,17315 -252955,COc1cc(C(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)cc(OC)c1C,0,0.62689155,1355 -252958,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1cccc(Cl)c1,0,0.23680311,13220 -252988,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.36812645,6693 -253003,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1,0,0.27402067,10899 -253004,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.17063363,18159 -253013,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccccc2OC)CC1,0,0.12081335,21635 -253034,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c1C,0,0.35733244,7078 -253046,CC(OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1,0,0.18644194,16954 -253054,Cc1noc(C)c1COc1ccccc1C(=O)NCCOc1ccccc1F,0,0.35233122,7243 -253060,Cc1ccc(NC(=O)CSCC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.16209924,18824 -253064,COc1ccccc1-c1noc(COC(=O)c2ccc(Br)o2)n1,0,0.20016447,15892 -253073,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccs1)N(C)C,0,0.12611505,21334 -253076,CCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1OCC,0,0.22146297,14330 -253101,CCOc1ncccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.2174673,14626 -253105,O=S(=O)(c1ccc(NCCOc2ccccc2)nc1)N1CCCC1,0,0.17262146,18010 -253108,Cc1ccc(NC(=O)CN(C)C(=O)C2CCC2)cc1,0,0.1740793,17900 -253114,Cc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1,0,0.1896567,16669 -253120,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCCc2ccccc2)n(C)c1=O,0,0.0741203,23465 -253136,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1,0,0.14823034,19852 -253151,O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.1125393,22072 -253168,Cn1c(CC(=O)NNC(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.38186106,6210 -253191,Cc1ccc(C(=O)Nc2ncccc2C)o1,0,0.27629587,10772 -253205,CN(Cc1ccccc1)C(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.33374226,7990 -253215,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(N2CCCC2=O)cc1,0,0.20911217,15232 -253217,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1C,1,0.2678466,11275 -253220,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.055487093,23690 -253240,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.18217617,17273 -253250,COc1ccccc1COCC(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.13807395,20560 -253259,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.1366175,20660 -253269,CCN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17158568,18089 -253274,CCN(CC)c1ccc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.099070325,22718 -253277,CCN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18835951,16776 -253289,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)c(C)c1,0,0.14990687,19747 -253298,Cc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1,0,0.11949641,21707 -253324,Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(=O)[nH]c2)c1,0,0.2993163,9535 -253326,COC(=O)c1sc2nc(C)nc(SCC(=O)Nc3sccc3C(N)=O)c2c1C,0,0.17489886,17836 -253343,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1,0,0.15326428,19517 -253345,CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(C)on3)c(=O)c2c1C,0,0.14693643,19954 -253349,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.15323961,19522 -253371,C[C@]12C(=O)N(c3ccccc3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.5444244,2407 -253380,C=CCN(Cc1cccc(OC)c1OC)C(=O)Oc1ccccc1,0,0.27155894,11058 -253391,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C,0,0.18240097,17253 -253413,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.2627273,11573 -253431,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.33650532,7863 -253479,Cn1c(-c2ccc(F)cc2)cc2onc(-c3c(F)cccc3Cl)c2c1=O,0,0.47240272,3754 -253485,Cc1cccc(CCN2C(N(C)C)=NC[C@@H]2Cc2ccccc2)c1,0,0.2857098,10265 -253505,Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.31616363,8731 -253518,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O,0,0.13417315,20823 -253531,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O,0,0.19530907,16229 -253542,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1,0,0.36030954,6968 -253548,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.40751532,5429 -253554,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.16181178,18850 -253559,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)CCOc1ccccc1,0,0.09960441,22700 -253560,COc1cc(C(=O)NNC(=O)C2CCC2)cc(OC)c1OC,0,0.14789021,19881 -253574,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.44713688,4358 -253578,CCOC(=O)C1CCCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1,0,0.2190767,14513 -253597,CCOc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.22150405,14325 -253612,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(COc2ccccc2)o1,0,0.30089143,9443 -253613,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.2618576,11616 -253624,Cc1cc2occ(CC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)c2cc1C,0,0.2629004,11565 -253642,COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC,0,0.27957678,10592 -253646,CCOc1ccc(CCNC(=O)CSCC(=O)Nc2ccc(OC)cc2)cc1OCC,0,0.092980206,22944 -253652,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.089410335,23074 -253661,COc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,0,0.14835048,19845 -253673,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.13949287,20478 -253676,CCc1noc(C)c1C(=O)NNC(=O)c1cc(OC)cc(OC)c1,0,0.40175372,5596 -253713,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)c1ccccc1,0,0.29173177,9914 -253720,CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.30781394,9097 -253721,CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(C)c1,0,0.2918551,9909 -253730,O=C(NCc1ccccc1)C1(CC2CC(c3ccccc3)=NO2)CCNCC1,0,0.29235756,9883 -253747,Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(CC2CC(c3cccnc3)=NO2)n1,0,0.27520236,10839 -253754,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4C)cc3C(=O)O)C2)cc1,0,0.3696663,6645 -253763,CC1(c2nnc(-c3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.2506753,12293 -253779,C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)NCc3ccccc3)(CC1=O)C2,0,0.18990609,16653 -253784,COc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1,0,0.19683293,16107 -253791,CN(C)S(=O)(=O)n1cnc([C@@H]2[C@H]3C(=O)OC[C@@H]3C[C@@]23N=CN(Cc2ccccc2)C3=O)c1,0,0.08551899,23188 -253831,CC(C)n1c(NCc2ccc(N(C)C)cc2)nc2ccccc21,0,0.49132833,3342 -253900,CCCCSc1cc(C)nc2ncnn12,0,0.22118513,14355 -253902,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC,0,0.419576,5110 -253908,CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.09581181,22842 -253912,CCN(CC)c1ccc(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1,0,0.20344755,15647 -253920,COc1ccccc1C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C,0,0.16627146,18483 -253945,CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.16477317,18588 -253962,CCCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.3059804,9183 -253967,COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.15796281,19154 -253989,COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)cc1C,0,0.23737192,13181 -253998,COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1OC,0,0.45156235,4274 -254016,COc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.16354844,18718 -254024,COc1ccccc1CNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.1869064,16921 -254032,CC1(C)NC(=O)N(CC(O)COc2cccc(F)c2)C1=O,0,0.17967094,17472 -254040,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2C)CC1,0,0.14935179,19785 -254045,COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)NC2=O)c(OC)c1,0,0.29988307,9504 -254047,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)c1,0,0.15222217,19580 -254092,CCCCN(CC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.46949205,3830 -254096,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCc3ccco3)c(C)n2n1,0,0.27861705,10651 -254108,Cc1cc(-c2ccccc2)n2ncc(C#N)c2n1,0,0.52064455,2778 -254110,CCn1c2c(c3cc(Cl)ccc31)CCCC2=O,0,0.42591885,4943 -254117,CCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.28263834,10421 -254129,COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)N1CCOCC1,0,0.13937254,20487 -254165,O=C1c2ccccc2C(O)N1Cc1ccccc1Cl,0,0.50494725,3063 -254176,CC(C)CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,0,0.1420042,20300 -254203,N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1,0,0.23982553,13015 -254219,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.76475537,406 -254222,CC1CCc2nn(CC(=O)NC3CCCC(C)C3C)cc2C1,0,0.15512986,19390 -254232,COc1ccc(C(=O)N2CCN=C2SCc2cccnc2)c(OC)c1,0,0.095085666,22880 -254233,Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12,0,0.52087057,2775 -254268,Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1,0,0.6250622,1382 -254289,CCCOc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.5394055,2486 -254290,COC(=O)c1cc(=O)[nH]c(SCc2cccc(C)c2)n1,0,0.16031903,18977 -254326,CSC1=NCCN1C(=O)Cc1ccc(Cl)cc1,0,0.23856376,13087 -254378,CC(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C,0,0.38358268,6145 -254385,CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.26045766,11692 -254393,COCCNC(=O)CN1C(=O)CSc2ncccc21,0,0.10447504,22490 -254417,CCOC(=O)c1[nH]c(C)c(C(=O)NC)c1C,0,0.35353392,7198 -254452,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1,0,0.4170265,5170 -254456,CC(C)C(=O)N1CCN(c2ccccc2N)CC1,0,0.2478488,12496 -254478,O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.29241893,9880 -254481,COc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)cc1,0,0.27953675,10596 -254495,CC(=O)N1CCN=C1SCc1ccccc1F,0,0.078096755,23374 -254511,CCOCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.121378526,21598 -254516,COc1ccc(-c2nc3n(n2)C(c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc1,0,0.44669077,4372 -254519,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2cc1OC,0,0.18946238,16685 -254526,Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NC2CCCC2)cc1,0,0.09096203,23017 -254544,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1,0,0.09819772,22756 -254551,Cc1ccc(C(C(=O)NC2CCCC2)N2CCCCC2)cc1,0,0.1721348,18043 -254553,Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21,0,0.2566069,11913 -254581,CC(C)OCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.22789374,13847 -254589,CCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.5849856,1853 -254597,COc1ccc(-c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2)cc1,0,0.080037065,23328 -254616,COc1cccc2cc(C(=O)OC3CCN(C)CC3)c(=O)oc12,0,0.26153433,11632 -254627,COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.2523375,12188 -254669,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.14035894,20408 -254688,CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C,0,0.13197239,20959 -254700,COc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1Cl,0,0.425333,4951 -254707,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.23560229,13314 -254710,N=C1C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1CCc1ccccc1,0,0.42776197,4898 -254715,COC(=O)c1nc2n(n1)C(c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2,0,0.1814536,17336 -254724,CCc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1,0,0.2388317,13074 -254752,CCOC(=O)CN1C(=O)C(=O)c2cccc(C)c21,0,0.325646,8326 -254791,CCOc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1,0,0.22330943,14192 -254799,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)CC1,0,0.2815534,10483 -254822,CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1,0,0.21581176,14748 -254849,Cc1ccc(SCc2cc(=O)n3[nH]cnc3n2)cc1,0,0.29453877,9770 -254862,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,0,0.6042323,1606 -254880,Cc1ccc(CCN2CC(C(=O)NCc3cccnc3)CC2=O)cc1,0,0.114626706,21964 -254907,CC1(C)CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.12916268,21147 -254926,COc1ccc(C)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12511073,21388 -254937,CSc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1,0,0.30115628,9425 -254938,COc1cc2c(cc1OC)CN(S(C)(=O)=O)CC2,0,0.23763967,13154 -254965,CCCCNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.13263921,20905 -254972,COc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.11731707,21829 -254974,CCOCCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.24021594,12993 -254999,COc1ccc(NC(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)cc1,0,0.28398842,10353 -255048,COc1ccccc1-c1c(C)nn2c(C)cc(C)nc12,0,0.6211062,1423 -255078,CCSc1nc2c(c(=O)[nH]1)C(C(C)C)C(C#N)=C(N)O2,0,0.4113705,5334 -255082,CC(=O)c1cccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.29626337,9692 -255090,O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1CCCN1CCOCC1,0,0.29049036,9986 -255108,C=C1c2cc(CC)ccc2NC(=O)N1c1ccc(C)cc1,0,0.55834734,2191 -255130,Cc1cc(C)n2nc(S(=O)(=O)N(CC(C)C)CC(C)C)nc2n1,0,0.24879384,12433 -255135,CC1CCN(C(=O)CSc2nnc(-c3ccco3)o2)CC1,0,0.101518914,22617 -255144,C=CCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.18308677,17191 -255173,COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)c1,0,0.6451743,1167 -255229,COc1ccccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1,0,0.39259073,5887 -255240,COC(=O)c1cc2c(s1)-c1ccccc1OC2,0,0.4435399,4468 -255254,Cc1cccc(N2CCN(c3nc4ccc(Cl)cc4n4cnnc34)CC2)c1C,0,0.31698254,8705 -255255,COc1cccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)c1,0,0.33726376,7838 -255272,COc1ccc(C(=O)CCC(=O)O)cc1,0,0.17140815,18099 -255276,Cc1cccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)c1,0,0.30006978,9494 -255285,Cc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1F,0,0.13672787,20655 -255312,COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1,0,0.35038656,7311 -255345,CCc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2104084,15133 -255360,CCOc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1,0,0.45545226,4159 -255369,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1,0,0.3122598,8892 -255370,O=C1C(=O)N(CCO)C(c2ccccc2)/C1=C(\O)c1ccccc1,0,0.2886641,10092 -255388,COc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1,0,0.39314687,5874 -255418,Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1,0,0.406334,5463 -255419,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1,0,0.17123233,18117 -255432,CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.1313145,21004 -255451,Cc1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1,0,0.67123365,947 -255454,COc1ccc(NC(=O)c2cc3ccccn3n2)cc1,0,0.3572449,7079 -255470,NC(=O)c1cccc(S(=O)(=O)N2CC(c3ccccc3)CC2=O)c1,0,0.17131643,18106 -255495,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1OC,0,0.2505618,12303 -255496,CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.23556451,13316 -255517,COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCCCC2C)s1,0,0.16670607,18447 -255527,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2)c1C,0,0.15643148,19285 -255546,COC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.12984093,21104 -255548,Cc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.24096484,12936 -255551,O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(Cl)cc1,0,0.37397987,6481 -255579,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)cc1,0,0.10467955,22477 -255583,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCCC3C(=O)O)cc12,0,0.1397657,20458 -255593,CCc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2104084,15134 -255619,CCN(CC)S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.29620457,9697 -255626,CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1,0,0.61377114,1496 -255642,O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1,0,0.30617326,9175 -255674,Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)c1,0,0.36015427,6974 -255685,CCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1,0,0.20618543,15451 -255749,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2)cc1,0,0.35739613,7075 -255767,COc1cccc(C2CC(c3ccc(Cl)cc3)Nc3nc(N)nn32)c1,0,0.30966985,9008 -255801,C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.20360783,15630 -255809,CCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.0948729,22888 -255811,CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.16911739,18260 -255813,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.50269145,3107 -255832,CCOc1ccc(NC(=O)C2CSC(c3ccncc3)=N2)cc1,0,0.32402414,8393 -255865,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1,0,0.22635548,13962 -255867,Cc1csc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)n1,0,0.1736194,17942 -255902,CCOc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.3439213,7576 -255903,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.28674403,10198 -255963,Clc1ccccc1-c1nnc2sc(-c3ccncc3)nn12,0,0.58789647,1816 -255974,COc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.26657733,11342 -255987,CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.42707282,4914 -256001,COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1,0,0.37038347,6618 -256011,CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,0,0.15009251,19734 -256020,COc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.328103,8223 -256027,COCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,0,0.35793,7051 -256029,CCCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1,0,0.16850889,18302 -256055,Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1C,0,0.14231019,20280 -256072,Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.29311335,9842 -256085,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCC4C)c3c2c1,0,0.14116599,20362 -256098,O=C1c2cccnc2C(=O)N1Cc1ccccc1,0,0.45552394,4156 -256107,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1,0,0.1452159,20075 -256115,CSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21,0,0.19581348,16188 -256139,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.23090544,13618 -256180,NC(=O)c1cc(Cl)cn(-c2ccccc2)c1=O,0,0.31934994,8600 -256200,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,0,0.2508971,12270 -256210,CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1,0,0.18776342,16834 -256216,COc1ccc(NC(=O)c2cc(C(C)C)on2)c(OC)c1,0,0.39785084,5729 -256228,CCCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.056363728,23686 -256238,COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1,0,0.18498097,17045 -256247,CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,0,0.24970974,12358 -256256,CCN1CCN(c2ncnc3c2sc(=S)n3-c2ccccc2)CC1,0,0.37943074,6299 -256261,COc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccccn2)c(OC)c1,0,0.18560284,17000 -256269,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.23829837,13104 -256273,O=C(O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)cc1Cl,0,0.18466341,17077 -256275,CCOc1ccc2nc(N3CCC(C(=O)Nc4nnc(CC)s4)CC3)sc2c1,0,0.41136283,5335 -256284,CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OCC)c1,0,0.25712782,11888 -256285,COc1ccccc1OCc1nc(C#N)c(N2CC(C)CC(C)C2)o1,0,0.25711998,11889 -256300,Cc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccccc1,0,0.14668512,19972 -256311,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1,0,0.11487433,21950 -256312,Cc1cccc(N(C)c2cc(C)nc3ncnn23)c1,0,0.335829,7896 -256313,Cc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1,0,0.1564118,19286 -256325,CCCc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,0,0.37260267,6538 -256330,O=C(c1ccccc1F)N1CCN=C1SCc1cccnc1,0,0.098339595,22747 -256332,COc1ccc(Cl)cc1S(=O)(=O)n1ccnc1C(C)C,0,0.32441518,8373 -256360,CC1CC(C)CN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.27582154,10806 -256364,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccco1,0,0.15016136,19732 -256370,Cc1cccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)c1,0,0.23519868,13346 -256409,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1,0,0.34077153,7712 -256423,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc2c(c1)OCO2,0,0.15852644,19103 -256430,CC1CCN(C(=O)C(Cc2ccccc2)n2cccc2)CC1,0,0.22400224,14141 -256461,COC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1,0,0.44363692,4465 -256522,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.12846276,21190 -256524,CCc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1,0,0.29330403,9828 -256528,Cc1ccc(-c2cc(C)nc3ncnn23)cc1,0,0.35747418,7072 -256532,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC(C)C)o2)cc1,0,0.32594523,8308 -256538,COc1cccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)c1,0,0.3089117,9043 -256540,CC1CC(C)CN(CCCNC(=O)CC2Oc3ccccc3NC2=O)C1,0,0.13838905,20546 -256563,COc1ccc(Cl)cc1C(=O)N1CCN=C1SC,0,0.23602039,13280 -256571,CCCSCCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.11348958,22021 -256619,CC(=O)c1cccc(NC(=O)c2cc(C)no2)c1,0,0.21636297,14698 -256630,COCC(=O)Nc1nc(-c2ccccc2)ns1,0,0.14490944,20093 -256633,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC1CCCC1,0,0.12494072,21395 -256639,CC(C)OC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2,0,0.17377746,17927 -256645,CCN(Cc1ccccc1)C(=O)Cn1cc2c(n1)CCCC2,0,0.14137675,20346 -256646,COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)c(OC)c1,0,0.27028748,11135 -256654,Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN(C)C)c3c2c1,0,0.10366676,22526 -256683,COCc1cc(=O)n2c(-c3ccc(C)cc3)n[nH]c2n1,0,0.37620527,6410 -256728,CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12,0,0.3476924,7427 -256731,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1,0,0.18793553,16821 -256744,Cc1cc(OCC(=O)N(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.46876082,3846 -256757,COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1OC,0,0.35799018,7048 -256768,Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1,0,0.58947045,1800 -256770,COC(=O)c1c(-c2ccc(C)cc2)csc1N,0,0.4333674,4754 -256773,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(OC)c(OC)c(OC)c2)CC1,0,0.2805419,10538 -256828,CC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1,0,0.2516198,12228 -256835,CCCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2,0,0.17973207,17465 -256849,O=C1CC(c2ccccc2)CN1S(=O)(=O)c1ccccc1,0,0.32952976,8157 -256865,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1,0,0.37134454,6590 -256868,COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(O)c1,0,0.3486272,7381 -256873,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccccn3)c(C)o2)cc1,0,0.10655749,22381 -256889,CC(C)C(=O)Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1,0,0.16483685,18582 -256899,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCN(CC(C)C)CC(C)C)O2,0,0.19397867,16319 -256904,O=C1C2CCCN2C(c2ccccc2)N1c1ccc(F)cc1,0,0.20250331,15728 -256931,CC(C)Cc1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.11716362,21836 -256945,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccccn1)c1ccc(C(C)C)cc1,0,0.2237523,14157 -256946,CC1Cn2c(nnc2-c2ccc(F)cc2)S1,0,0.12828447,21199 -256950,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.19943404,15942 -256958,Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.21527608,14786 -256984,COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.18688306,16923 -256986,CC(=O)c1cccc(NC(=O)c2cnn3ccccc23)c1,0,0.27378067,10922 -257021,NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.1075935,22337 -257041,COCc1cc(C)nc(N2CCOCC2)c1C#N,0,0.2542638,12062 -257047,CCOc1ccc(Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)cc1,0,0.543545,2420 -257051,CCc1cccc(Nc2cc(C)nc3ncnn23)c1,0,0.34466466,7546 -257065,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.30316052,9330 -257099,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1cccc(F)c1,0,0.45442188,4185 -257121,Cc1csc(NC(=O)C(Cc2ccccc2)n2cccc2)n1,0,0.21990202,14453 -257122,CCOC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)OC)c3n2)CC1,0,0.1911076,16553 -257123,COc1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,0,0.5133791,2914 -257147,CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.2269855,13915 -257149,Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1,0,0.3482598,7405 -257154,Cc1cccc(N(C)c2cc(C)nc3nc(C)nn23)c1,0,0.3612279,6933 -257156,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1C#N,0,0.5040317,3076 -257163,CCCNC(=O)c1noc2c1CCc1ccccc1-2,0,0.23359881,13462 -257179,CCOC(=O)c1cnc2c(C#N)c(C)nn2c1-c1ccccc1,0,0.5259598,2700 -257199,CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.21219373,14996 -257213,COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1OC,0,0.16277759,18774 -257223,CSc1ccccc1NC(=O)c1cc(CC(C)C)on1,0,0.25286528,12154 -257226,Cc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1,0,0.32153907,8506 -257238,CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.0872915,23134 -257304,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1,0,0.24142769,12910 -257325,CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0,0.2525659,12170 -257356,O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O,0,0.35146055,7272 -257366,CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1,0,0.55482376,2255 -257371,COc1cc(OC)cc(-c2cc(NC(C)=O)n[nH]2)c1,0,0.42294014,5009 -257373,O=C(c1cc(-c2ccco2)on1)N1CCN(c2ccccc2)CC1,0,0.367188,6730 -257402,Cn1c(NC(=O)c2ccccc2NC(=O)C(C)(C)C)nc2ccccc21,0,0.42494458,4968 -257420,COC(=O)C1(C)NC(=O)c2ccccc2N1,0,0.15764397,19176 -257449,COC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.19829108,16012 -257451,CCCNC(=O)N(C)c1nncnc1C(=O)NC,0,0.16210827,18823 -257464,CN(C)CCNc1oc(-c2ccccc2F)nc1C#N,0,0.4747878,3701 -257465,CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccco2)s1,0,0.36895734,6667 -257473,O=C(CNC(=O)c1ccccc1C(=O)O)c1ccccc1,0,0.10508971,22454 -257476,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1,0,0.14750138,19916 -257506,Nc1nc2n(n1)C(c1cccc(Cl)c1)CC(c1ccc(F)cc1)N2,0,0.20738201,15377 -257534,Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccco1,0,0.14442138,20127 -257542,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1,0,0.10725233,22346 -257561,CCOc1ccc(C2CC(c3ccc(OC)c(OC)c3)n3nc(N)nc3N2)cc1,0,0.23140655,13584 -257572,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(=O)[nH]2)s1,0,0.08243423,23274 -257580,COc1ccccc1OCC(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C,0,0.111953005,22108 -257581,COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)c(OC)c1,0,0.2712395,11081 -257594,COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]c2c1,0,0.1005909,22674 -257596,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(C)(=O)=O,0,0.2235958,14164 -257597,Cc1ccccc1-c1noc(-c2cccs2)n1,0,0.28977472,10019 -257599,CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C)cc3)C4C2=O)CC1,0,0.13014527,21088 -257608,O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1,0,0.3570737,7089 -257626,COc1ccc(C2(C(=O)NCCCN(C)C)CCOCC2)cc1,0,0.2786676,10644 -257648,COc1ccccc1-c1nnc(NC(=O)c2ccccc2F)o1,0,0.34640533,7472 -257670,CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1,0,0.24090049,12940 -257683,Cc1c(C(=O)NCc2cccnc2)sc2nc(-c3ccc(F)cc3)cn12,0,0.20735353,15379 -257685,CCOCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13105455,21026 -257688,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.31806687,8651 -257691,CCOC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.08627067,23161 -257725,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1F,0,0.46562228,3917 -257753,Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1,0,0.56843126,2051 -257754,Cn1c(NC(=O)c2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O,0,0.1818304,17307 -257793,CCCn1c(CNC(=O)c2cccs2)nc2ccccc21,0,0.1884428,16769 -257819,O=C(NCc1ccc(F)cc1)c1cnc2sccn2c1=O,0,0.13459003,20798 -257824,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1,0,0.15695179,19241 -257839,Cn1c(=NC(=O)c2ccco2)sc2cccc(F)c21,0,0.27954304,10595 -257849,CC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1,0,0.54147726,2455 -257855,COCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1,0,0.20829877,15294 -257870,CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.23204824,13544 -257881,C=C(C)Cn1c(NCCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.18596217,16983 -257901,Cc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.17785494,17593 -257909,CCn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.19269766,16431 -257925,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.5278198,2677 -257931,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccccc1,0,0.28633997,10226 -257946,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.27970624,10582 -257955,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.13494836,20768 -257965,CC1CN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC(C)O1,0,0.21790303,14596 -258011,CCc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.22790197,13846 -258024,C=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.36287835,6868 -258037,COC(=O)c1ccccc1NC(=O)c1cnc2sccn2c1=O,0,0.34880704,7368 -258061,CCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14858705,19827 -258068,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.19954164,15929 -258071,CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCOC)s1,0,0.20863043,15275 -258084,Oc1c(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12,0,0.5000024,3158 -258087,CCC(CC)C(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.22363009,14162 -258099,CC(=O)Nc1c(-c2ccccc2)nc2ncccn12,0,0.36616042,6758 -258143,Cc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.21535681,14782 -258152,CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.3580224,7046 -258171,Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc(F)c1)CS(=O)C2,0,0.28494745,10306 -258175,CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.63025457,1321 -258177,CCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.104008555,22514 -258178,Clc1ccccc1N1CCN(c2ncnc3nc[nH]c23)CC1,0,0.2797975,10577 -258190,CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.06577848,23591 -258212,COc1ccc(Cl)cc1C(=O)NCc1cn2c(C)csc2n1,0,0.2881113,10129 -258217,CCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12,0,0.13863087,20528 -258230,C=CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1,0,0.38200215,6204 -258231,CCOCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.12746559,21259 -258232,O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.21054111,15122 -258255,Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O,0,0.22796929,13835 -258267,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1,0,0.30408034,9272 -258279,COc1cccc(C(c2sc3ncnn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.32962885,8152 -258309,CCOCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.2593383,11757 -258317,O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.27619708,10776 -258344,CCCCCn1c(CNC(=O)CC)nc2ccccc21,0,0.16285689,18763 -258352,Cc1ccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c(C)c1,0,0.46467954,3939 -258371,COC(=O)c1ccsc1NC(=O)CN1C(=O)CCC1=O,0,0.110885024,22168 -258413,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.36762843,6713 -258419,Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)c2ccccc21,0,0.24291013,12816 -258441,COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13275392,20891 -258446,Cc1ccc2nc(NC(=O)c3ccc(Cl)s3)sc2c1,0,0.5696585,2044 -258452,COCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17988868,17448 -258454,CC(C)CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.045650173,23739 -258482,COc1ccc(Cl)cc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.2368191,13219 -258517,CCOC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1,0,0.28731555,10172 -258522,Cc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C,0,0.06606262,23589 -258530,CCn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.4888687,3393 -258542,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.1095386,22244 -258550,CCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.12590903,21341 -258552,COCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16312213,18740 -258574,Cc1csc2nc(CNC(=O)CCC(=O)O)cn12,0,0.08558833,23181 -258579,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,0,0.313984,8824 -258589,Cc1ccc(Nc2ncnc3nc[nH]c23)cc1Cl,0,0.47502935,3692 -258626,CCCCNC(=O)CC1Nc2ccccc2NC1=O,0,0.15324493,19520 -258641,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.2503214,12319 -258690,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(C)c(C)c2)n(C)c1=O,0,0.18482266,17064 -258700,Cc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1C,0,0.4935247,3296 -258715,COc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1,0,0.31456926,8800 -258718,Cn1c(=NC(=O)C2CC2)sc2cccc(F)c21,0,0.294809,9756 -258748,COc1ccccc1CNc1ncnc2c1cnn2-c1ccccc1,0,0.67657006,902 -258757,CCN1CCN(C(CNS(=O)(=O)c2ccc(OC)cc2)c2cccnc2)CC1,0,0.20286949,15701 -258769,CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.13093233,21035 -258814,COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1,0,0.61753845,1453 -258842,CCCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.3808789,6247 -258845,O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F,0,0.20888938,15250 -258853,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O,0,0.2574187,11871 -258859,COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.095266536,22873 -258861,CCc1nnc(NC(=O)c2cccs2)s1,0,0.23771913,13150 -258873,Clc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.5495162,2339 -258895,CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SC(C)C2,0,0.09603727,22832 -258897,Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.15900704,19066 -258908,Cc1cccc(-n2c(=O)cc(N3CCN(c4ccc(F)cc4)CC3)[nH]c2=O)c1,0,0.24721068,12544 -258915,O=C(NCCSc1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.2054661,15503 -258923,CCCCn1c(=O)cc(N2CCOCC2)[nH]c1=O,0,0.18478772,17067 -258926,CC(=O)NCc1nc2ccccc2n1Cc1ccccc1C,0,0.2908175,9966 -258948,COc1ccc(C(c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC,0,0.40438232,5510 -258970,COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.20172468,15788 -258981,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19146207,16528 -258985,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1C(F)(F)F,0,0.2963832,9685 -258997,Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C(F)(F)F)c2)s1,0,0.21747637,14624 -259008,CCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1,0,0.58875656,1806 -259026,O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.29472885,9759 -259054,CCn1c(C(C)NC(=O)c2cccc(C)c2)nc2ccccc21,0,0.38469672,6118 -259080,Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.070849545,23526 -259093,CCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17151617,18094 -259100,Cc1nnc(NC(=O)C(C)Sc2nncn2C)s1,0,0.14357957,20190 -259112,Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.10157541,22615 -259134,CN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1,0,0.28707218,10182 -259135,CCOCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12750973,21258 -259143,Cc1ccc(Cn2c(Sc3nnc(C)s3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.36041182,6961 -259159,CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1,0,0.23824042,13111 -259161,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)o1,0,0.22919108,13744 -259192,CCOC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18964103,16671 -259216,CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.24642585,12591 -259217,CCN1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1,0,0.47925198,3599 -259230,O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,0,0.124512054,21425 -259247,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.21978177,14463 -259257,O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccco1,0,0.19534007,16224 -259273,COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1,0,0.18711749,16899 -259288,CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.10051711,22677 -259291,Cc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.42099676,5065 -259299,CCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SC(C)C2,0,0.0937571,22921 -259313,CCCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.11168321,22128 -259318,CCC(C)Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.21507822,14802 -259341,CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1286106,21180 -259343,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.19832969,16010 -259361,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.2494278,12381 -259368,CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.10098503,22652 -259371,Cn1c(NC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.14767131,19899 -259378,O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.17128938,18110 -259383,CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09592349,22840 -259416,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1,0,0.13799046,20568 -259420,C=CCNc1ncnc2c1cnn2-c1cccc(C)c1,0,0.4908822,3352 -259421,CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1,0,0.12175133,21580 -259470,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)CC(C)(C)C)cc12,0,0.21535186,14784 -259497,Cc1cccc(Cn2c(N3CCCCC3C)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.26600125,11378 -259499,COc1ccccc1CNC(=O)c1cnc2sccn2c1=O,0,0.1690107,18264 -259513,CCCCCn1c(SCCOCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.18377052,17149 -259518,COc1ccc2cc(CCNC(=O)C3CCCC3)c(=O)[nH]c2c1,0,0.18384968,17142 -259519,O=C(NCc1nc2ccccc2[nH]1)c1cccs1,0,0.21727444,14634 -259520,Cc1sc2nc(SCC(=O)N3CCOCC3)[nH]c(=O)c2c1C,0,0.08676568,23147 -259548,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC(C)O1,0,0.12601507,21338 -259559,C=CCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.49256462,3316 -259579,CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC#N)cc12,0,0.4149887,5214 -259585,CCNc1nc(NCC)nc(Oc2ccc(OCC)nn2)n1,0,0.24657544,12582 -259602,O=C1CC(c2cccs2)CC(O)=C1C=NCCN1CCNCC1,0,0.38059288,6258 -259607,CCOC(=O)c1c(NC(=O)OC)sc(C(=O)N(CC)CC)c1C,0,0.21635452,14700 -259610,CC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1,0,0.14930104,19790 -259613,COc1ccc(/C=N/n2cnnc2SCCO)cc1OC,0,0.14929792,19791 -259615,CC(=O)N(CCP(=O)(c1ccccc1)c1ccccc1)Cc1ccco1,0,0.2156524,14762 -259621,OCCNc1nc(-c2cccnc2)nc2ccccc12,0,0.5155521,2880 -259631,O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1,0,0.20815492,15317 -259651,CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.19013293,16638 -259666,COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N,0,0.36742854,6722 -259675,CCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.22124138,14349 -259676,Cc1nn(-c2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2,0,0.5558185,2240 -259700,CCOC(=O)CC(=O)Nc1c(C)cc(C)cc1C,0,0.23294933,13501 -259723,COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1OC,0,0.25171396,12223 -259730,CCOCN(C(=O)Cn1c(CO)nc2ccccc21)c1c(C)cccc1CC,0,0.334539,7952 -259735,Cc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1,0,0.16358195,18712 -259740,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1,0,0.46168482,4013 -259772,O=C(NCC1CCCO1)c1ccc2c(c1)OCO2,0,0.16303155,18748 -259781,CC(=O)Nc1ccc2nc(-c3cccs3)[nH]c2c1,0,0.4289941,4866 -259814,CCCCCN=Cc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.4134492,5268 -259819,CCOC(=O)C1=C(C)NC(=O)NC1c1cccnc1,0,0.1586703,19089 -259849,CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12,0,0.4644374,3944 -259867,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)O,0,0.16985388,18211 -259878,Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,0,0.24049363,12974 -259883,CC(C)OC(=O)CCC(=O)Nc1nc2ccccc2s1,0,0.122961216,21511 -259944,C=CCc1ccc(OCCOCCNCCOC)c(OC)c1,0,0.20826273,15298 -259948,Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C,0,0.28162143,10479 -259952,CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1,0,0.45329782,4221 -259990,CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O,0,0.17020734,18189 -260017,COc1ccc(OC)c(NC(=O)C2CC(C)=C(C)CC2C(=O)O)c1,0,0.31619477,8730 -260036,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC)c1,0,0.29859552,9575 -260038,Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1N,0,0.5672074,2068 -260060,Cc1onc(-c2ccccc2Cl)c1C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.19262932,16440 -260065,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.65385085,1087 -260078,COc1ccccc1CC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.36187124,6913 -260081,CCCC(=N)C1=C(O)CC(CC(C)SCC)CC1=O,0,0.32832068,8212 -260088,O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccco1,0,0.17353632,17949 -260097,COCCNC(=O)Cc1ccc(Br)cc1,0,0.20952265,15203 -260106,CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1,0,0.21399105,14884 -260108,Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.22061172,14403 -260110,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,1,0.9786926,1 -260137,CSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=O,0,0.2587599,11798 -260172,O=C(O)c1ccc(F)c(S(=O)(=O)Nc2ccccc2)c1,0,0.13246247,20919 -260181,COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)c1,0,0.5521667,2299 -260185,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1OC,0,0.19675152,16115 -260195,CCCc1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.41728443,5162 -260219,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCN(C(=O)OCC)C2,0,0.30181623,9396 -260221,Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.2638479,11514 -260228,Cc1cc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1,0,0.3774526,6361 -260252,COc1ccc(Cc2noc(-c3ccc(C)cc3)n2)cc1,0,0.28171033,10472 -260262,COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1,0,0.2896225,10028 -260266,CCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.186124,16975 -260277,O=C(CN1CCOCC1)Nc1cc(Cl)ccc1Cl,0,0.21118118,15068 -260281,CC(=O)Oc1ccc(CCC(C)OC(C)=O)cc1,0,0.1874667,16869 -260284,CCOC(=O)Oc1ccc2oc(=O)cc(C)c2c1,0,0.2972198,9638 -260285,Nc1cc(C(=O)O)ccc1Nc1ccccc1,0,0.19336219,16364 -260291,S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1,0,0.17984228,17452 -260308,O=C1C2ON(c3ccccc3)C(c3ccccn3)C2C(=O)N1c1ccc(Br)cc1,0,0.32918715,8176 -260313,c1ccc(OCCOCCSc2ncccn2)cc1,0,0.18469262,17076 -260319,COc1ccc(NC(=O)C2CCC(=O)N2)cc1,0,0.21908027,14511 -260321,COc1ccc(C(=S)N2CCN(C)CC2)cc1Br,0,0.29892066,9557 -260324,CC(C)C(C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O,0,0.14194717,20305 -260330,CCCCN=Cc1c(O)n(-c2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.26491976,11458 -260335,CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1,0,0.42096576,5067 -260341,Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.26674423,11333 -260351,OCC1CCCN(Cc2ccc(-c3ccccc3)cc2)C1,0,0.40433192,5511 -260370,O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09485202,22889 -260373,COCn1c(-c2ccccc2)nc2ccccc21,0,0.31986618,8576 -260379,COC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.44864854,4326 -260384,CCCc1ncc(C(O)c2ccc(OC)cc2)n1C,0,0.3093923,9021 -260392,O=S(=O)(c1cc(Cl)ccc1Cl)n1nnc2ccccc21,0,0.48132157,3551 -260429,CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21,0,0.36814448,6692 -260451,CCN(CC)P(=O)(Oc1cccc(C)c1)N(CC)CC,0,0.32624,8297 -260460,CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(=O)(=O)c1ccccc1,0,0.21539754,14780 -260469,CCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.35712057,7087 -260478,Clc1ccccc1OCCCCN1CCCC1,0,0.21585695,14744 -260521,Clc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,0,0.49169403,3335 -260532,COc1ccccc1CC(=O)NCC1CCCO1,0,0.21725868,14638 -260541,Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O,0,0.5195459,2797 -260558,CCOC(=O)Cn1c(-c2nonc2NC(=O)c2ccccc2F)nc2ccccc21,0,0.42151448,5048 -260586,Cc1c(NS(=O)(=O)c2ccccc2)cc(Cl)c(O)c1C,0,0.24988846,12347 -260634,O=C(O)CNS(=O)(=O)c1ccc(F)cc1,0,0.14979947,19754 -260637,CCOC(=O)CC(=O)Nc1nc2ccccc2s1,0,0.20772281,15351 -260657,CCCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12,0,0.37708944,6373 -260664,COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1OC,0,0.4662765,3892 -260671,COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.48662063,3451 -260676,CCOC(=O)c1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.180468,17404 -260678,COc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.29028416,9994 -260679,COC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.18386205,17140 -260704,CCOc1ccc(C(=O)Nc2ccncc2)cc1,0,0.2760824,10787 -260707,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,0,0.27985412,10576 -260718,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(N(C)C)cc1,0,0.36849353,6678 -260727,Cc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O,0,0.19657142,16129 -260734,CCOC(=O)C1CCN(Cc2ccc(F)c(Br)c2)CC1,0,0.17193133,18058 -260739,CCCOCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)c(O)c(OC)c1,0,0.34222174,7650 -260751,CCOC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.12813492,21209 -260757,CCCS(=O)(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1,0,0.21504642,14805 -260759,CCc1cc(C(=O)COc2ccccc2F)c(O)cc1O,0,0.5237602,2730 -260772,O=C(CCCOc1ccccc1)NCC1CCCO1,0,0.19965246,15921 -260779,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O,0,0.21817248,14574 -260795,COc1ccccc1N=C(C)C1=C(O)CSC1=O,0,0.41487548,5224 -260796,CC1(C)CC(=O)c2cc(C(=O)N3CCN(CCO)CC3)c(=O)n(-c3ccc(Cl)cc3)c2C1,0,0.18582673,16992 -260835,O=C(NC1CCS(=O)(=O)C1)c1ccccc1C(=O)c1ccccc1,0,0.22061525,14402 -260849,O=C1C=C(N(CCO)CCO)C2(CCCCC2)O1,0,0.23311485,13490 -260867,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.2233158,14190 -260904,CCn1c(-c2cccc(Cl)c2)n[nH]c1=S,0,0.1761128,17739 -260937,COc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C(=O)O)cc1OC,0,0.04419755,23742 -260939,CCOc1cc(-c2nc(-c3ccncc3)no2)cc(OCC)c1OCC,0,0.17961197,17474 -260944,CCn1c(C(O)c2ccc(C)cc2)nc2ccccc21,0,0.44932884,4315 -260949,CCc1cccc(C)c1NC(=O)c1ccoc1C,0,0.34874833,7372 -260953,Cc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br,0,0.19442041,16296 -260957,CC1=C(C)C(=O)N(CCC(=O)O)C1=O,0,0.18188247,17303 -261006,COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)F)oc12,0,0.49254438,3319 -261014,Oc1ccc(Cl)cc1/C=N/c1nc2ccccc2[nH]1,0,0.5663079,2087 -261017,O=C(O)C1CC=CCC1C(=O)Nc1cccc(F)c1,0,0.16005987,18991 -261049,C=CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.4897743,3376 -261051,CC(=O)N1CCN(C(C)=O)C1c1ccccc1,0,0.20253053,15726 -261052,CCCC(=Nc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.16282028,18770 -261066,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1ccccc1,0,0.3761458,6412 -261077,CCOC(=O)C1CCCN(C(=O)CC(C)c2ccccc2)C1,0,0.13406567,20828 -261095,CCOC(=O)N1CCN(C(=O)COc2ccccc2OC)CC1,0,0.13863678,20527 -261115,CSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.11082905,22170 -261143,CCOC(=O)COc1cc2c(C(=O)OCC)c(C)oc2cc1Br,0,0.38564622,6091 -261174,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2,0,0.55682313,2221 -261195,COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1,0,0.33814755,7808 -261201,COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nc(OC)n1,0,0.47524142,3687 -261218,CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1,0,0.11810927,21783 -261224,C/C(CC(O)c1ccc2ccccc2n1)=N/O,0,0.32825732,8220 -261245,COc1ccc(/C=N/n2cnnc2SCc2ccc(OC)cc2)cc1,0,0.28273258,10417 -261259,CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1,0,0.30698738,9139 -261263,COc1ccccc1OCCOc1ccccc1/C=N/n1cnnc1,0,0.31991717,8574 -261266,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)C1c1cccnc1,0,0.11305097,22041 -261277,CCOC(=O)N1CCN(Cc2cccs2)CC1,0,0.23082155,13628 -261305,COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1,0,0.4308723,4827 -261377,COc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O,0,0.502808,3102 -261389,O=C(CCCOc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.2801904,10557 -261401,Cn1c(=O)n(C)c2ncc(Cl)cc21,0,0.20330755,15662 -261408,COCCOC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12,0,0.59084874,1777 -261414,CN1CCN(c2ncnc3ccc(Br)cc23)CC1,0,0.2575351,11866 -261449,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O,0,0.47814122,3629 -261464,COc1cc(OC)cc(C(=O)N2CCCc3ccccc32)c1,0,0.47359964,3724 -261486,CC(=O)OC(C#CCN1CCOCC1)c1ccccc1,0,0.19092968,16568 -261487,CC(=O)Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1,0,0.20652966,15425 -261505,CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2OC)CC1,0,0.24384756,12755 -261513,O=C(OCCO)c1cc(Cl)c(C(=O)OCCO)cc1Cl,0,0.30401838,9277 -261519,O=CNC1CCCc2c1[nH]c1ccc(Cl)cc21,0,0.65464205,1079 -261525,CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1,0,0.15806347,19145 -261558,CN(C)CCCNC(=O)C1CCNCC1,0,0.17866185,17539 -261569,CCCCNC(=O)CSc1nnc(NC(C)=O)s1,0,0.1172808,21831 -261580,O=C(Nc1cccnc1)Nc1ccccn1,0,0.22349058,14173 -261581,O=C(O)CCCC(=O)OCCCCc1cccs1,0,0.11802111,21789 -261593,CC(C)(C)SCCNC(=O)CSc1ccccc1,0,0.13420501,20822 -261604,Cn1c(NCc2cc(Br)ccc2O)nc2ccccc21,0,0.45463285,4180 -261605,CCCCCP(=O)(O)c1ccccc1,0,0.25304636,12142 -261608,CCSc1nnc(NC(=O)C(C)(C)C)s1,0,0.23068827,13636 -261609,O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2,0,0.43412995,4736 -261617,O=C(Nc1ccc(Br)cc1F)c1ccncc1,0,0.33393824,7980 -261620,COC(=O)C(C(=O)OC)C(C(C)C)C(C(=O)OC)C(=O)OC,0,0.30837673,9077 -261633,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1,0,0.18836333,16775 -261641,COc1ccc(-c2noc(Cc3ccccc3OC)n2)cc1,0,0.2322465,13536 -261651,CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3,0,0.65162283,1112 -261655,CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1,0,0.66074234,1027 -261659,O=C(c1cc(Cl)ccc1Cl)N1CCOCC1,0,0.1384326,20542 -261701,CCCCNCCOCCOc1ccc(F)cc1,0,0.19287662,16411 -261702,Cc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc1,0,0.45661443,4123 -261703,Cc1cc2ncn(C(=O)c3c(-c4ccccc4Cl)noc3C)c2cc1C,0,0.4899295,3372 -261719,N#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2,0,0.57480615,1984 -261728,CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,0,0.2061466,15456 -261731,CCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.14090468,20378 -261742,COC1CCCCC1Nc1cccc(SC)c1,0,0.18898031,16727 -261756,COc1nc(NC23CC4CC(CC(C4)C2)C3)nc(OC)n1,0,0.15821369,19131 -261757,N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N,0,0.6135352,1499 -261767,Nn1c(Nc2ccccc2)nc2ccccc21,0,0.41181406,5319 -261775,CCOC(=O)C1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1,0,0.22487289,14074 -261784,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.15987107,19006 -261790,COc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,0,0.17513749,17815 -261799,COc1cccc(N=Cc2ccc(O)cc2O)c1,0,0.52919525,2654 -261811,CCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.20038699,15882 -261813,Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1,0,0.47573733,3678 -261878,COC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.12737098,21266 -261921,CN(C)c1cccc(C(=O)NCC2CCCO2)c1,0,0.15889946,19073 -261931,CCOc1ccc(NC(=O)C(C)SC(N)=O)cc1,0,0.17652123,17704 -262060,Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O,0,0.19328518,16369 -262120,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1,0,0.30550307,9206 -262146,COc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.22627756,13967 -262178,CCCNC(=O)c1ccc(SC)cc1OC,0,0.23203258,13545 -262181,CC(C)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.19589418,16181 -262182,COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.19895668,15963 -262193,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14933135,19786 -262195,COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2,0,0.6550817,1075 -262213,O=C1CC(c2ccccc2)c2cc(O)ccc2O1,0,0.42716113,4913 -262228,CS(=O)(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.18653548,16946 -262229,COc1ccc(OCC(O)CNCc2ccco2)cc1,0,0.23979746,13016 -262257,O=C(NCCNC(=O)c1ccc(Br)o1)c1ccc(Br)o1,0,0.1455958,20042 -262259,O=C(c1ccccc1)c1ccc(N2CCCC2)cc1,0,0.26676726,11332 -262261,COC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.5793327,1918 -262264,CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CC,0,0.41198906,5314 -262282,[O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1,0,0.56210595,2143 -262288,O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1ccc(F)cc1,0,0.27589917,10801 -262290,CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1,0,0.3487851,7369 -262291,COc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1Cl,0,0.3293232,8168 -262296,Cc1ccc(CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.19263746,16438 -262300,O=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br,0,0.2018244,15781 -262311,CNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.25845063,11817 -262315,Cc1ccccc1NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.17213558,18042 -262319,CN(C)C1=NC(N(C)C)=NP(N(C)C)(N(C)C)=N1,0,0.23496906,13367 -262333,CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,0,0.2081695,15314 -262338,COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.22609404,13977 -262350,Cc1oc2cc(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O,0,0.6522419,1105 -262383,O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.4295925,4849 -262387,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1,1,0.15109372,19668 -262388,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCCC1,1,0.15109372,19669 -262406,COC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.22849552,13794 -262415,O=S(=O)(c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1,0,0.2571165,11891 -262431,COc1ccc(OC)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1,0,0.4168298,5176 -262436,COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2,0,0.6911849,792 -262442,N#CC1(c2ccccc2)CCCN1C(=O)c1ccco1,0,0.26616517,11370 -262443,CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,0,0.38349652,6147 -262476,CCNC(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.19597422,16176 -262496,CCC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.111181825,22154 -262522,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)o1,0,0.34496167,7537 -262533,Cc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1,0,0.36770433,6711 -262551,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1,0,0.21546824,14773 -262570,Cc1cccc(OCCCCCn2ccnc2)c1,0,0.27475163,10869 -262576,NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.17338295,17963 -262608,CCSc1nncn1/N=C/c1ccc(OC)c(OC)c1,0,0.1475255,19911 -262620,CC(C)Oc1ccc(C(=O)NCc2cccnc2)cc1,0,0.18887098,16737 -262622,CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12,0,0.075611964,23436 -262632,O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.46470255,3937 -262659,Cc1ccnc(-n2c(C)nc3ccccc3c2=O)c1,0,0.365621,6778 -262666,CCN(CC)CCn1c(=S)[nH]c2ccccc2c1=O,0,0.24913289,12407 -262669,O=C(c1ccc(F)cc1)c1cc2ccccc2o1,0,0.33491388,7931 -262690,Cc1ccc(C)c(NC(=O)C2CC=CCC2C(=O)O)c1,0,0.18415341,17121 -262692,CCOc1ccc(Nc2cc(=O)n(C)c(=O)n2C)cc1,0,0.24982855,12352 -262724,CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.28356162,10379 -262730,CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1,0,0.3940867,5851 -262739,CCN(CC)S(=O)(=O)CCP(=O)(O)CN1CCOCC1,0,0.19314353,16379 -262752,COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,0,0.15331315,19508 -262780,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.19338398,16361 -262788,COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2,0,0.2059501,15467 -262811,Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C)c3)CC2)c1,0,0.12246731,21533 -262813,Cc1ccc(Cl)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.1927262,16427 -262821,CCOc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.26242092,11586 -262824,COc1ccccc1N1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.22766271,13868 -262841,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,0,0.32231155,8467 -262843,Cc1cc(C)nc(SCC(=O)Nc2cc(C)on2)n1,0,0.20332967,15661 -262856,Cc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O,0,0.40055236,5635 -262870,O=C(NCc1ccco1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.41810763,5141 -262904,O=C(CSC1=NCCS1)Nc1nc(-c2ccccc2)cs1,0,0.18703757,16907 -262912,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.2672783,11309 -262922,CCOC(=O)COn1c(=O)c(=O)n(O)c2ccccc21,0,0.14015068,20428 -262931,COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC,0,0.5542901,2268 -262963,CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.25081763,12278 -262983,O=S(=O)(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.25869906,11801 -262985,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1Cl,0,0.17465703,17857 -262993,Cc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.16696914,18425 -263021,O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Cl)cc1,0,0.16352418,18719 -263034,CC(=O)Nc1ccc(OCC=C(Cl)Cl)cc1,0,0.5644949,2113 -263054,Cc1ccc(NC2=CC(=O)CC(c3ccco3)C2)c(N)c1,0,0.65852475,1049 -263076,Cc1nn(-c2cc(Cl)ccc2N)c(=O)c2ccccc12,0,0.55704534,2217 -263091,O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1Cl,0,0.26927388,11190 -263109,O=C(O)CCCCCNC(=O)c1cccc(Br)c1,0,0.163933,18666 -263113,COc1cc(CN2CCSCC2)cc(OC)c1OC,0,0.32855317,8196 -263142,CC(O)(C#CCN1CCCC1)c1ccccc1,0,0.24606405,12611 -263149,Cc1c(Br)cc(C(=O)NCCCN2CCOCC2)c(C)c1C,0,0.30586112,9186 -263154,C=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)c(CC)c1=O,0,0.26284146,11568 -263162,CCOc1ccc2cc(S(=O)(=O)n3ccnc3C)ccc2c1,0,0.43507022,4712 -263167,O=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.2923679,9882 -263169,COc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC,0,0.57861495,1930 -263172,CN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21,0,0.25428185,12061 -263192,CCOc1cc(C(=S)N2CCOCC2)ccc1O,0,0.1899092,16651 -263197,O=C(O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.20547014,15501 -263214,Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.29789189,9603 -263221,Cc1ccc(C)c(OCCOCCN2CCOCC2)c1,0,0.14798701,19874 -263230,CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,0,0.2635102,11527 -263253,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCN1C(=O)c2ccccc2C1=O,0,0.19613418,16164 -263278,CC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1,0,0.24280739,12820 -263280,CCc1cc2c(=O)n(N)c(CCC(=O)O)nc2s1,0,0.2604318,11695 -263285,Cc1cccnc1NC(=O)Nc1ccc(F)cc1,0,0.2424558,12842 -263291,Cc1[nH]c2ccc(S(N)(=O)=O)cc2c1C,0,0.5286867,2665 -263293,CCOc1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc(OCC)c1OCC,0,0.16614127,18495 -263300,O=C(O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0,0.20154373,15806 -263353,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1,0,0.23920076,13051 -263382,O=C(/C=C\Nc1ccccn1)c1ccccc1,0,0.5421276,2445 -263386,COc1cc(Cl)c(S(=O)(=O)n2cnc(C)c2)cc1Cl,0,0.51225394,2939 -263387,COc1ccc(CCNC(=O)c2ccncc2)cc1OC,0,0.2565442,11920 -263389,CCN(CC)CC(=O)n1c2c(c3ccccc31)CCCC2,0,0.2760793,10788 -263396,O=C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)N1,0,0.16994154,18205 -263399,COCCNC(=O)C(C)Oc1ccc(Cl)cc1Cl,0,0.16846246,18304 -263402,C=CCNC(=O)C1CC=CCC1C(=O)O,0,0.1780936,17580 -263427,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12890443,21165 -263431,COc1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.48863015,3403 -263444,COc1ccc(C(=O)Nc2ccncc2)cc1OC,0,0.25280997,12158 -263460,CCOC(=O)CC(=O)Nc1ccc(Br)cc1C(=O)O,0,0.08361765,23243 -263475,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.15559538,19344 -263565,Cc1ccc(-c2n[nH]c(=S)n2C)cc1,0,0.22624092,13971 -263566,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1,0,0.22383861,14151 -263582,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCOCC1,0,0.3355866,7904 -263602,O=C(NCc1ccc(Cl)cc1)c1cccnc1,0,0.21039274,15135 -263609,COc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O,0,0.22755891,13874 -263631,N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.25344,12117 -263637,CC(C)C(C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O,0,0.11924829,21731 -263639,CCCN1CCC(N(C)CCc2ccc(OC)c(OC)c2)CC1,0,0.2257883,14000 -263641,CCCCOC(=O)Sc1nc2ccccc2o1,0,0.2491824,12401 -263648,COc1ccc(OC)c(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1,0,0.6452133,1165 -263649,CC(=O)N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.232459,13527 -263653,COc1ccccc1CNC(=O)C1COc2ccccc2O1,0,0.1696007,18220 -263659,CC1(C)CN=C(NC2CCCCC2)S1,0,0.2245289,14097 -263670,O=S(=O)(c1cccs1)N1CCCc2ccccc21,0,0.35895693,7012 -263706,Cc1csc(-c2coc3cc(O)cc(C)c3c2=O)n1,0,0.6724198,934 -263707,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1,0,0.2823977,10435 -263787,C=CCOC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,0,0.08819225,23107 -263791,Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.22908412,13749 -263801,COCn1c(COc2ccccc2)nc2ccccc21,0,0.29341957,9819 -263815,CCCCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0,0.14445089,20126 -263821,Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1,0,0.16616306,18490 -263828,Cc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1,0,0.3268749,8269 -263844,COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1,0,0.4478326,4341 -263874,FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,0,0.2842275,10342 -263879,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.2722537,11010 -263932,Cn1nnnc1SCc1ccc(F)cc1,0,0.15561879,19338 -263933,O=C(NCCc1ccccc1)c1ccc(Br)o1,0,0.18419455,17116 -263961,CC(C)(C)Nc1c(N)c(=O)oc2ccccc12,0,0.3576242,7065 -263964,COc1ccc(CCNC(=O)c2ccco2)cc1,0,0.18443675,17096 -263970,CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC,0,0.3324213,8042 -263991,CC(=O)Nc1ccc(NC(C)=O)s1,0,0.24671581,12572 -264016,COc1ccccc1-c1coc2cc(O)cc(O)c2c1=O,0,0.66790295,969 -264017,O=C(COc1ccccc1Cl)Nn1cnnc1,0,0.24887143,12423 -264021,CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC(C)C,0,0.28976586,10020 -264024,CCOc1ccc(/C(=N\O)C(C)NO)cc1,0,0.28189206,10455 -264041,COC(=O)CNC(=O)C(C)NC(=O)OCc1ccccc1,0,0.10423465,22500 -264045,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,0,0.11203839,22103 -264051,C=CCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.21403433,14882 -264075,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1O,0,0.3589471,7013 -264076,Cn1c(CSc2nc3ccc(Br)cc3[nH]2)nc2ccccc21,0,0.40541342,5490 -264078,CCOC(=O)C1CCCN(Cc2ccc(O)c(OC)c2)C1,0,0.21124665,15066 -264080,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1,0,0.4311344,4820 -264081,COCC(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.27203408,11023 -264101,Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.29439712,9778 -264130,CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.20497282,15536 -264141,CC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21,0,0.39463413,5827 -264153,CC(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1,0,0.16787863,18348 -264189,Cc1cccc(C)c1NC(=O)c1c(-c2ccccc2)noc1C,0,0.4502885,4292 -264190,CCC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1,0,0.47735125,3645 -264198,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C=NCCCO,0,0.33364376,7993 -264200,O=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1,0,0.16607249,18497 -264210,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1,0,0.18930972,16704 -264279,CCSc1nnc(NC(=O)c2cnccn2)s1,0,0.25414863,12077 -264329,C=CCSC1=N/C(=C\c2cc(OC)c3c(c2)OCO3)C(=O)S1,0,0.3140225,8821 -264330,COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,0,0.48166272,3546 -264344,COc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1,0,0.22330132,14194 -264362,Cc1occc1C(=O)NC(C)CCc1ccccc1,0,0.2476486,12514 -264363,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.26798353,11267 -264390,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1,0,0.20578471,15477 -264393,CC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,0,0.24066131,12960 -264396,COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1OC,0,0.22500356,14064 -264397,CC(C)(C)C(=O)/C=C(N)/C=C/c1ccccc1,0,0.537349,2519 -264402,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,0,0.2285511,13793 -264403,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(C)(=O)=O,0,0.35954428,6994 -264407,COc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC,0,0.23408176,13430 -264419,CCc1cc(Br)ccc1N1C(=O)C2CC=CCC2C1=O,0,0.24240682,12843 -264420,COc1c(Cl)ccc(Cl)c1C(=O)OCC(=O)O,0,0.18075386,17377 -264422,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1,0,0.13244793,20920 -264423,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1,0,0.12391451,21464 -264428,NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.32819206,8221 -264431,Cc1nc2nc[nH]c2cc1Br,0,0.1889384,16734 -264437,Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1C,0,0.40545613,5488 -264442,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccc1,0,0.1349704,20765 -264457,CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.5027918,3103 -264474,O=C(O)CCCC(=O)NCCCc1ccccc1,0,0.09878042,22729 -264477,COc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.13850737,20537 -264505,CCN(CC)Cc1c[nH]c2ccccc12,0,0.1979526,16032 -264512,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCOCC1,0,0.4392536,4587 -264513,O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1,0,0.42002058,5094 -264514,CCCS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1,0,0.1583277,19114 -264523,COc1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.111820534,22120 -264539,COc1ccc(OC(C)C(=O)Nc2cccc(OC)c2)cc1,0,0.18766989,16846 -264594,CC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,0,0.18723552,16891 -264597,O=C(CCCOc1ccc(Cl)cc1)N1CCCCC1,0,0.16450433,18607 -264602,CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.52695477,2687 -264609,CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1,0,0.22213463,14277 -264639,CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.59990466,1663 -264715,COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N,0,0.56601477,2092 -264724,CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.27686334,10737 -264727,C=C(C)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1,0,0.3041448,9268 -264735,CCCc1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.13098097,21031 -264775,Cc1cc(=O)c2c(C)nn(-c3ccccc3)c2[nH]1,0,0.48453382,3491 -264801,CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC,0,0.24802585,12483 -264840,CCOC(=O)N1CCN(C(=O)Cc2cccs2)CC1,0,0.17321631,17969 -264844,CCOC(=O)c1c(C)n(C)c2cc(Br)c(C(=O)OC)cc12,0,0.35398751,7182 -264866,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl,0,0.45884797,4067 -264874,CCOc1cc(C(=O)NC(C)COC)cc(OCC)c1OCC,0,0.30702975,9135 -264878,CCSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.23120804,13596 -264881,COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2=O,0,0.4968049,3228 -264907,Cc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.39751062,5744 -264912,COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(OC)c1,0,0.43772036,4626 -264948,COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O,0,0.28934935,10048 -264956,O=C(COC(=O)c1ccccn1)c1ccc(Br)cc1,0,0.21254827,14975 -264981,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1,0,0.1356743,20726 -264991,CCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.13356096,20856 -265018,CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2,0,0.33322576,8007 -265020,O=C(COc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.22333968,14184 -265026,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1,1,0.96925247,8 -265031,CCCCNC(=O)Oc1cccc(N2CCCC2=O)c1,0,0.13254173,20913 -265059,CCC(C)NC(=O)NC1C(NC(=O)NC(C)CC)N(C)C(=O)N1C,0,0.10484001,22467 -265060,COC(=O)c1ccc(/C=N\n2c(C)nnc2C)cc1,0,0.3139798,8825 -265061,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1,0,0.31622642,8726 -265062,CCOC(=O)N1CCC(Nc2cccc(SC)c2)CC1,0,0.2505081,12305 -265065,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccnc1,0,0.20782553,15339 -265085,O=C(/C=C/Nc1cccc(O)c1)c1ccccc1,0,0.50356907,3087 -265094,CCc1cccc(C)c1NC(=O)C1CCCO1,0,0.23935184,13046 -265119,COc1ccc(N=C2SC(C(=O)O)CC(=O)N2C)cc1,0,0.24808176,12479 -265122,COc1ccc(OC)c(NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.24766652,12512 -265134,Cc1ccc(-n2nnc3ccccc3c2=O)cc1C,0,0.41794452,5145 -265148,C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1,0,0.46530274,3923 -265155,Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1,0,0.50116944,3135 -265192,CCOC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1,0,0.22893088,13770 -265213,OC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.30682424,9147 -265235,COc1ccc(/C(C)=N\n2cnnc2)cc1,0,0.27478683,10865 -265255,CSc1nnc(-c2ccccc2)n1N,0,0.15997514,18998 -265262,CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OC,0,0.29326642,9831 -265293,Cc1ccccc1-n1c(C)nc2ccccc21,0,0.5167813,2850 -265300,O=C(O)c1cc2c(ccc3ccccc32)o1,0,0.2422659,12854 -265308,N#Cc1ccc(Oc2cccnc2)cc1C#N,0,0.35319433,7206 -265323,CC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.08559913,23180 -265341,COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1,1,0.82690567,198 -265346,CSc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1,0,0.5322102,2607 -265349,Cc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.17023234,18187 -265364,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.27253202,10993 -265399,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCC1CCCO1,0,0.12781437,21239 -265427,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2,0,0.22246885,14257 -265429,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.2471278,12548 -265432,O=C(CSc1nc2[nH]c(=O)cc(O)c2s1)Nc1nncs1,0,0.18337208,17176 -265447,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.23822007,13113 -265452,Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.24238585,12846 -265453,Cc1nnc(SC(C)C(=O)NC2CCCCC2)[nH]c1=O,0,0.07835048,23368 -265458,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1,0,0.4786773,3616 -265461,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.13689035,20638 -265464,Cc1cccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)c1,0,0.23824713,13110 -265465,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.25987458,11723 -265481,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.23677835,13221 -265502,CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.16151053,18874 -265512,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.22955485,13714 -265513,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(Cl)c1)C2,0,0.1443392,20133 -265514,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,1,0.36469424,6817 -265520,COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1,0,0.6846871,831 -265525,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.23937042,13045 -265530,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.16437675,18622 -265533,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.19971368,15917 -265600,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Br)c3)C2)cc1,0,0.5393849,2487 -265610,COc1ccc([C@H]2CC(=O)C=C(c3ccc4cc[nH]c4c3)C2)cc1,0,0.6151064,1481 -265621,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.25343102,12118 -265627,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)cc1OC,0,0.4663565,3889 -265664,c1ccc(-c2cncnc2)nc1,0,0.29583335,9710 -265677,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(Br)cc1,0,0.2238015,14155 -265692,CC(=O)N1c2ccccc2C2CCCC[C@@H]21,0,0.26476246,11467 -265699,COc1ccc2cc(C(C)C(=O)OC(C)C)ccc2c1,0,0.3271988,8257 -265719,CCOC(=O)C1=CC[C@@H](c2cc3ccc(OC)cc3n2C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.4329647,4764 -265720,CCOC(=O)C1=CC[C@@H](c2cc3cc(OC)ccc3n2C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.4329647,4765 -265727,CCOC(=O)C1=CC[C@@H](c2cccc(C)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.2593384,11756 -265740,COc1ccc(NC(=O)c2ccccc2)cc1,0,0.3262625,8295 -265759,CC(C)(C)OC(=O)n1cc(CCO)c2ccccc21,0,0.20828328,15295 -265772,COc1ccc(/[N+]([O-])=C/c2ccoc2)cc1,0,0.37182412,6570 -265780,COc1ccc(C2(C)ON(c3ccccc3C(F)(F)F)C2=O)cc1,0,0.43129143,4817 -265791,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)c1ccccc1,0,0.41426608,5248 -265797,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.32920212,8175 -265801,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.1479425,19876 -265818,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1,0,0.41986874,5097 -265825,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.30370277,9291 -265827,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.33197474,8060 -265828,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1,0,0.32479283,8367 -265841,CCOC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1,0,0.27512848,10846 -265895,CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1,0,0.27690992,10734 -265898,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,0,0.511148,2961 -265911,C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C=C)Cc1ccccc1,0,0.44317454,4486 -265913,COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)OC,0,0.2677789,11280 -265916,CC(C)C[C@@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C,0,0.34642872,7470 -265923,C=C[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C=C)CC(C)C,0,0.530766,2628 -265930,COC(=O)/C=C/c1ccccc1CN1[C@@H](CC(=O)OC)c2ccccc2S1(=O)=O,0,0.44179532,4527 -265937,CC(C)(C)c1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1,0,0.2338425,13448 -265991,O=C1CCC[C@@H]2Cc3nc4ccc(O)cc4cc3[C@@H]3CCN1[C@H]23,0,0.52097267,2773 -265998,CC[C@H]1c2[nH]c3ccc(C(C)C)cc3c2[C@@H]2CCN3C(=O)CCC[C@H]1[C@H]23,0,0.37266353,6535 -266004,O=C1CC[C@@H]2CC3(C[C@@H]4CCN1[C@H]24)Nc1cc(Cl)ccc1NC3=NC1CCCCC1,0,0.47231293,3759 -266012,C[C@H]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.27395916,10906 -266013,C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccc(Br)cc2)CC1,0,0.18902177,16722 -266034,CC(=O)Nc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1,0,0.19998796,15899 -266037,C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O,0,0.32045677,8545 -266040,Cc1ccc(N)c(C)c1,0,0.29194558,9903 -266041,Cc1ccc(C)c(N)c1,0,0.3009196,9441 -266050,C=C(COC(C)=O)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.34688336,7454 -266058,O=C(O)c1cnccn1,0,0.14518505,20076 -266061,Cc1csc(N)n1,0,0.27034023,11131 -266076,O=C(O)CP(=O)(O)O,0,0.18901326,16724 -266126,COc1ccc(-c2ccc(SCC(=O)NCc3ccco3)nn2)cc1,0,0.15474366,19412 -266128,O=C(O)C1(c2cccc(Cl)c2)CCC1,0,0.35117432,7283 -266137,COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.3228077,8447 -266157,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1,0,0.62019056,1433 -266158,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(OC)cc3)n2)cc1OCC,0,0.23483747,13375 -266160,CCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,0,0.12939602,21130 -266203,CCc1ccc2oc(-c3cc(N)ccc3Cl)nc2c1,0,0.5633277,2132 -266218,CCCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O,0,0.25263038,12167 -266246,COCCN(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.111227654,22146 -266292,CCc1c(C)[nH]c2ccccc2c1=O,0,0.32486308,8364 -266311,Cc1cccc(-c2cc3nc(C)cc(NCCCN(C)C)n3n2)c1,0,0.55648106,2227 -266314,Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.20611374,15458 -266315,CCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1,0,0.14012899,20433 -266324,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.08080295,23310 -266341,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccco1,0,0.18886606,16738 -266374,O=C(CSC1=NCCS1)Nc1ccccc1F,0,0.17323832,17966 -266375,O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccc(F)cc1,0,0.37405306,6477 -266404,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.107028455,22356 -266428,Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.13510653,20757 -266461,CC(C)n1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08121162,23304 -266463,CCCc1[nH]nc2c1C(c1ccccc1OCC)C(C#N)=C(N)O2,0,0.5290041,2661 -266464,COCc1cc(=O)n2[nH]c(C)cc2n1,0,0.22655518,13938 -266487,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1,0,0.10902548,22271 -266493,CCN=C1SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1CC,0,0.18947144,16684 -266519,CCOC(=O)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC,0,0.16477856,18587 -266529,COc1ccc(N2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1,0,0.33522248,7918 -266578,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2C)c1,0,0.08910247,23086 -266579,CCOc1ccc(C(=O)CCN2CCCCC2)cc1,0,0.32164514,8499 -266622,NC(=O)Cn1cnc(-c2ccccc2)c1,0,0.15622906,19297 -266639,CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.416119,5189 -266641,CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1,0,0.10610759,22405 -266648,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)n1,0,0.32734096,8249 -266656,Cc1cc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2cc1C,0,0.33381563,7986 -266665,COc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1,0,0.27389255,10908 -266668,OC(COc1ccc2ccccc2c1Cl)CN1CCOCC1,0,0.23371966,13456 -266689,CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N,0,0.22556269,14014 -266691,CCC1Oc2ccccc2N(CC(=O)Nc2ccc(OC)cc2OC)C1=O,0,0.23150486,13580 -266693,CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1,0,0.100774586,22663 -266706,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.46946105,3833 -266716,Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1ccco1,0,0.3366153,7858 -266739,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccc(Br)cc3)(C2)C1,0,0.18764986,16851 -266741,COc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)c1,0,0.10094309,22656 -266746,CCOC(=O)Cn1nnc(-c2ccc(OCC(C)C)cc2)n1,0,0.15056625,19698 -266747,O=C1CC(C(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1,0,0.15554088,19347 -266750,Cc1cc(C)n(-c2nnc(C)n2NS(=O)(=O)c2ccc(F)cc2)n1,0,0.16744307,18388 -266752,CCOC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,0,0.74849534,499 -266758,c1ccc(-c2nc3ccccc3c3nncn23)cc1,0,0.5020469,3119 -266761,N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCN(C(=O)OCc1ccccc1)CC2,0,0.14371806,20176 -266777,CCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.14639309,19994 -266785,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(F)cc1,0,0.3233,8424 -266790,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O,0,0.13611796,20701 -266794,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(-n2cnnn2)c(C)c1,0,0.15992308,19004 -266802,COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1,0,0.18268608,17229 -266824,CCOc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N,0,0.68072486,870 -266853,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1CC1CCCO1,0,0.11032182,22200 -266870,COc1ccccc1OCCCn1c(=O)sc2ccccc21,0,0.32764912,8239 -266885,Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1,0,0.25240037,12180 -266907,O=C(NCc1ccc(F)cc1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.1401402,20429 -266910,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.3578614,7053 -266934,CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccc(C)cc2)CC1,0,0.22988483,13687 -266939,CCc1cc2c(=O)[nH]cnc2s1,0,0.328468,8202 -266956,CCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,0,0.16424468,18639 -266972,COCCn1nnnc1C(c1ccccc1Cl)N1CCN(c2ccccc2OC)CC1,0,0.33280796,8030 -266981,COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2N)cc1,0,0.43449855,4728 -266997,COc1ccc(C2CC(c3ccccc3Cl)Nc3ncnn32)cc1OC,0,0.33189222,8065 -267000,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.31170687,8919 -267004,C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1F,0,0.18029234,17416 -267006,Cc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.49344534,3301 -267038,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1cccs1,0,0.0953669,22870 -267051,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)c1,0,0.09745623,22787 -267083,COc1cccc(-n2c(SC)nnc2-c2cnccn2)c1,0,0.32591695,8311 -267098,COc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl,0,0.37410858,6476 -267130,CCc1ccccc1NC1=NCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.35862264,7029 -267161,COc1ccc(S(=O)(=O)Cc2ccccc2)cc1N,1,0.40596706,5475 -267174,N#CCCCn1c(-c2ccccc2)noc1=O,0,0.3172338,8687 -267182,CC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1,0,0.2292873,13736 -267192,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc1,0,0.25420606,12065 -267209,CCc1nc(SCc2cccnc2)[nH]c(=O)c1C,0,0.15302713,19531 -267210,CC(=NCc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.55847627,2190 -267231,CN(C)c1ccc(-c2ccccc2)nn1,0,0.35893518,7014 -267248,CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(O)cc1,0,0.18240772,17251 -267249,CCNc1nc(NCC)nc(OCCOC(=O)c2ccccc2)n1,0,0.3170492,8702 -267255,O=C(Cc1cccs1)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.103238694,22548 -267271,CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14652635,19987 -267281,CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.20261759,15718 -267286,Cc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1,0,0.43237966,4782 -267288,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.1802687,17418 -267289,CCCC(=O)Nc1nnc(-c2ccco2)s1,0,0.3825294,6183 -267296,COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C,0,0.50592595,3046 -267297,OCCCCNc1cccc2ccccc12,0,0.29786953,9605 -267301,CCOC(=O)c1ccc(Oc2nc(NC)nc(OC)n2)cc1,0,0.31465834,8794 -267318,CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)cc1,1,0.53777224,2511 -267375,CCc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.18876712,16749 -267380,CCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1,0,0.31576353,8745 -267393,CCOc1ccc(NC(=O)CSc2nnc(C)n2CCCOC)cc1,0,0.13742568,20598 -267424,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1cccc(C)c1,0,0.18054803,17394 -267437,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCO2,0,0.13716453,20620 -267452,Cc1ccccc1-c1nnc(-c2ccc(Br)cc2)o1,0,0.54436195,2408 -267475,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1,0,0.15802164,19148 -267477,C/C(Cl)=C\Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17371467,17932 -267491,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1,0,0.06930794,23550 -267505,Cc1cnc(NC(=O)CSc2nnc(-c3cccs3)n2C)s1,0,0.14672172,19969 -267518,O=C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.23767899,13151 -267529,CCC(c1nnnn1CCc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1,0,0.20702524,15399 -267563,COc1ccc(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)cc1OC,0,0.55774605,2203 -267574,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15678471,19256 -267599,Cc1ccc2nc(Nc3nc(C)cc(C(F)(F)F)n3)nc(C)c2c1,0,0.7620817,417 -267642,CCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.14720933,19936 -267648,CC1CCCCN1C(=O)Cn1nnc(-c2cccnc2)n1,0,0.097526856,22786 -267654,CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1,0,0.17357348,17945 -267659,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1,0,0.19022416,16628 -267660,COC(=O)C1C(c2ccccc2)C(C(=O)N2CCOCC2)C1c1ccccc1,0,0.16854319,18294 -267688,COC(=O)CCNc1ccc2c(c1)OCCO2,0,0.16653138,18459 -267704,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.17539759,17791 -267720,COc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.1975281,16062 -267752,CCCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.11000849,22215 -267755,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl,0,0.43519455,4708 -267765,CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1,0,0.269648,11168 -267767,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(C)cc3)cc2N)cc1,0,0.4952113,3265 -267798,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1,0,0.19813186,16024 -267834,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1ccc(F)cc1,0,0.19342281,16353 -267840,CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1,0,0.31517437,8772 -267881,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1,0,0.1758738,17751 -267892,COC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.11054024,22184 -267898,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncccn2)CC1,0,0.20223323,15752 -267904,COc1ccc(OC)c(S(=O)(=O)n2cccn2)c1,0,0.28247428,10430 -267942,CCOC(=O)c1cc2sccc2n1Cc1ccc(C#N)cc1,0,0.4365366,4667 -267983,O=S(=O)(Nn1cnnc1)c1ccccc1Cl,0,0.19879784,15978 -268006,CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)N1CCCC1,0,0.085092045,23201 -268012,CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.13153207,20989 -268022,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1771006,17666 -268024,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14458632,20115 -268033,C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.15625702,19295 -268042,CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC)c1,0,0.114298604,21980 -268067,COc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c(OC)c1,0,0.108767815,22288 -268068,CCc1nccn1S(=O)(=O)c1ccc2ccc(C)cc2c1,0,0.46388915,3959 -268077,COCC(=O)N(C)c1nnc(-c2ccccn2)s1,0,0.2511064,12257 -268086,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCc2ccccc2)n(C)c1=O,0,0.16362609,18704 -268102,COCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2,0,0.47497073,3695 -268108,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)o2)cc1,0,0.16380835,18679 -268118,CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC,0,0.3642166,6830 -268121,Cc1cc(C)n(-c2cccc(Cl)c2)c(=O)c1C#N,0,0.41705152,5168 -268155,COc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.39462,5828 -268159,Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3cnccn3)cc2c1,0,0.49191883,3331 -268171,CCCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1,0,0.34382603,7581 -268174,COc1cccc(OCc2nnc(SC)n2C)c1,0,0.2150774,14803 -268181,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCc2ccccc21,0,0.0873793,23130 -268203,COCC(=O)NCCNc1nc2ccc(C)cc2cc1C,0,0.3429198,7625 -268241,CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.11323852,22033 -268244,Cc1cc(C)cc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)c1,0,0.34598693,7496 -268246,CC(C)(C)c1nnc(NC(=O)C2CCN(c3ncccn3)CC2)s1,0,0.12418083,21451 -268253,COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.29118633,9942 -268256,COc1cccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)c1,0,0.6120285,1522 -268259,Cn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1,0,0.1728059,17996 -268263,CCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.28363264,10377 -268283,COc1ccc2c(c1)cc(C(=O)O)n2C,0,0.1648046,18585 -268307,CCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.20848365,15283 -268338,COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.11464673,21962 -268339,CC(c1ccccc1F)n1cc(C(=O)NCc2ccncc2)nn1,0,0.15332738,19505 -268357,Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2)n1,0,0.44067702,4551 -268364,Cc1oc2ncnc(N)c2c1C,0,0.45802382,4082 -268387,CCc1cc2c(NCCC(=O)O)ncnc2s1,0,0.19056332,16597 -268391,CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21,0,0.31576252,8746 -268428,CCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1,0,0.24394868,12746 -268434,CS(=O)(=O)N(CC(=O)N1CCCCC1)C1CCCCC1,0,0.15292059,19537 -268475,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(C)c1,0,0.3342818,7961 -268513,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.2300243,13677 -268515,CCCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)C,0,0.13592769,20714 -268517,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O,0,0.2078212,15340 -268530,COc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1OC,0,0.15518169,19383 -268533,CCc1nc2ccccc2c(=O)n1-c1cccc(OC)c1,0,0.33476302,7938 -268542,CCC(C)(C)n1nnnc1C(C(C)C)N1CCSCC1,0,0.14716448,19940 -268545,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.34397778,7575 -268566,CCNC(=O)CC1SC(=Nc2cccc(Cl)c2C)N(C)C1=O,0,0.30329144,9320 -268595,Cc1cc2ccc(C)c(C)c2nc1SCC#N,0,0.64108044,1213 -268599,Fc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.22511184,14057 -268630,COC(=O)c1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.4111275,5338 -268639,Cc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1,0,0.35382602,7191 -268664,Cc1cc(NS(=O)(=O)c2cccs2)no1,0,0.2347024,13385 -268673,Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C)cc3)CC2)cc1,0,0.07765858,23386 -268683,O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.12276611,21518 -268718,Nc1cccc(C(=O)Nc2ccco2)c1,0,0.23286429,13507 -268724,N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl,0,0.78720635,320 -268727,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,0,0.29696426,9653 -268731,O=C(c1cccnc1NCc1ccccc1)N1CCOCC1,0,0.16360094,18706 -268732,CCOC(=O)c1cnc(SCC(=O)Nc2nc(C)c(C)s2)nc1N,0,0.32154584,8505 -268763,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(CC)s1,0,0.11938882,21712 -268772,Cc1c(Cl)cccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.17774594,17605 -268790,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.15659828,19272 -268806,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)cc1C,0,0.21807447,14582 -268811,COCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1,0,0.09814635,22760 -268812,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CC(C)O,0,0.22202457,14293 -268843,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1,0,0.07714539,23398 -268854,CCOC(=O)c1c(NC(=O)CC)sc(C(C)=O)c1C,0,0.20813,15318 -268875,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1,0,0.22296627,14214 -268892,CCCOc1ccc(C(=O)NCc2cccnc2)cc1,0,0.19835332,16007 -268898,CCOc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,0,0.14105481,20368 -268914,CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1,0,0.50870675,2999 -268924,CN(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O,0,0.28705415,10184 -268939,CCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccoc1C,0,0.102179244,22595 -268958,CCOCC(=O)Nc1nnc(C)s1,0,0.19105366,16555 -268960,Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCCc2ccccc2)n(C)c1=O,0,0.17539759,17792 -268997,Cc1ccc(=O)n(C(C(=O)NCc2ccco2)C(=O)c2ccc(F)cc2)c1,0,0.22776258,13861 -269019,CCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21,0,0.31576252,8747 -269027,Cc1csc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)n1,0,0.17827925,17564 -269058,CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1,0,0.08248863,23273 -269079,CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)CC)cc2c1,0,0.30734518,9118 -269102,CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1,0,0.19780357,16044 -269133,CC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.2432964,12788 -269160,CCCCC(=O)N1CCCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1,0,0.10666922,22374 -269179,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.14937346,19783 -269188,COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.29946667,9529 -269195,O=C(O)c1ccc(-n2cccc2)cc1O,0,0.14711303,19942 -269227,Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10767065,22331 -269230,Cc1cccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1,0,0.17513597,17816 -269242,CC(C)C(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.09844313,22738 -269249,Cc1ccc(CNc2ccc(N3CCOCC3)cc2)s1,0,0.28755367,10156 -269255,COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1,0,0.2502042,12329 -269256,CCOCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.28164402,10477 -269257,O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1,0,0.14154206,20334 -269265,Clc1ccccc1Nc1c2c(nc3ncnn13)CCC2,0,0.5312932,2619 -269267,O=C(CN(C(=O)c1ccco1)c1cccc(F)c1)NCc1ccc(F)cc1,0,0.20166467,15795 -269276,O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21,0,0.33606693,7885 -269277,Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1,0,0.53219104,2608 -269285,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,0,0.29948112,9526 -269299,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2cccs2)n1C,0,0.18941896,16687 -269321,C=CCc1cccc2cc(C(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc12,0,0.16176142,18854 -269329,CC(=O)NC1CC2CCC(C1)N2Cc1ccc(C)cc1,0,0.22741334,13883 -269345,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(OC)c(O)c1,0,0.66145617,1020 -269358,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC,0,0.43526757,4705 -269371,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1,0,0.35105994,7290 -269374,COC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,0,0.14846665,19835 -269393,COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1,0,0.18109997,17355 -269426,CCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.34652373,7465 -269429,Cc1ccnc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1,0,0.18410571,17125 -269438,COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1,0,0.5858895,1838 -269465,Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1,0,0.14072748,20389 -269490,COCC(=O)Nc1nnc(-c2cccs2)s1,0,0.1691925,18254 -269498,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,0,0.19394076,16321 -269512,CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.16811436,18332 -269521,Cc1ccc(OCCCC(=O)Nc2nncs2)cc1,0,0.32017705,8560 -269524,O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1,0,0.25833067,11821 -269525,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c12,0,0.24016616,12995 -269556,COc1ccccc1NC1SC(=O)N(c2ccccc2)C1=O,0,0.43467957,4724 -269578,CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.10870201,22290 -269581,Cc1ccccc1NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1,0,0.12552965,21360 -269596,Cc1ccc2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1,0,0.26773185,11286 -269610,N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1,0,0.5274022,2682 -269634,COC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20274362,15711 -269669,O=c1[nH]c2cc(Cl)ccc2n1-c1ccccc1,0,0.4811253,3556 -269671,CC(C)Nc1nc(NC(C)C)nc(N(C)C(N)=O)n1,0,0.21510705,14799 -269694,CC1(C)CC(NC(=O)C2CCCCC2C(=O)O)CC(C)(C)N1,0,0.19466919,16277 -269742,OCCN1C2CCC1CC(O)(c1ccc(F)cc1)C2,0,0.26570174,11402 -269743,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.27940664,10605 -269758,Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1,0,0.13028748,21079 -269761,CCOc1ccc(OCC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,0,0.18382512,17145 -269764,COCCN(C(C)=O)c1nnc(-c2ccccn2)s1,0,0.14640823,19993 -269770,COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1,0,0.44198126,4523 -269822,CC(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cn1,0,0.16913858,18257 -269850,Cn1c(CCCCCN)nc2ccccc21,0,0.33562005,7903 -269863,CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC)c1,0,0.20328674,15666 -269872,COc1ccc(OCc2nnc(SCC(N)=O)n2-c2ccccc2OC)cc1,0,0.098365724,22743 -269903,S=c1[nH]nc(COc2ccc(Cl)cc2)o1,0,0.2140819,14878 -269906,CCCCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.12016688,21673 -269910,N#CCCn1c2ccccc2c2nc3ccccc3nc21,0,0.8131543,235 -269926,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC,0,0.20410512,15585 -269933,CC(C)n1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.29478106,9757 -269940,Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1,0,0.59354156,1745 -269956,Clc1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.3331093,8013 -269961,Cc1cc(Cl)ccc1OCC(=O)NCCCN1CCOCC1,0,0.11928472,21725 -269972,O=C(O)CCn1nnc(-c2cccs2)n1,0,0.12994315,21100 -269990,CCn1nccc1C(=O)Nc1nccs1,0,0.2720151,11025 -269996,Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1,0,0.5122695,2938 -270013,O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.31298316,8861 -270015,CCOc1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.28459677,10326 -270030,O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1,0,0.782994,333 -270039,COc1cccc(Nc2ncccc2C(=O)O)c1,0,0.13317584,20877 -270043,COc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC,0,0.33384237,7985 -270050,CCOc1ccccc1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.28178126,10463 -270085,COc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.18492956,17052 -270089,CCc1ncc(C(O)c2cccc3ccccc23)n1C,0,0.57833964,1933 -270113,COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1,0,0.083463036,23245 -270114,COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1,0,0.15591924,19318 -270118,CC1=C(C(N)=O)C(c2ccc(Cl)cc2Cl)n2ncnc2N1,0,0.52714825,2684 -270159,COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc3ccccc3c(=O)[nH]2)c1,0,0.48965153,3378 -270176,CN(C(=O)C1CCCO1)c1nnc(-c2cnccn2)s1,0,0.2479756,12486 -270186,Cc1cc(=O)n(CCc2ccccc2)c(O)c1C#N,0,0.37677437,6386 -270188,CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.26251817,11582 -270247,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1OC,0,0.10524233,22448 -270260,CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCCC1,0,0.23223794,13537 -270262,CCCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.11204982,22101 -270271,CCOC(=O)CSc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C,0,0.15356305,19489 -270313,CCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.33264053,8034 -270319,Cc1nc(N)c(C#N)c(-c2ccccc2)c1C,0,0.60077024,1652 -270332,COc1cc(C(=O)Nc2cc(Cl)ccc2C)c(-n2cnnn2)cc1OC,0,0.4799847,3579 -270339,COc1ccc(C2(O)CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1,0,0.23594587,13285 -270369,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1F,0,0.20950854,15205 -270392,Cn1c(Cl)cnc1C(O)c1ccccc1,0,0.34053764,7724 -270397,COc1ccc(S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.58951724,1797 -270413,Cn1c(C(=O)NC2CCCCC2)cc2sccc21,0,0.23731332,13186 -270429,CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,1,0.25851014,11813 -270466,CN1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2C1=O,0,0.17197317,18054 -270484,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1,0,0.22152936,14322 -270516,COCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.27549538,10819 -270525,OC(CNc1nc2ccccc2s1)c1ccccc1,0,0.4939247,3292 -270528,Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccccc1)C(C#N)C#N,0,0.22127178,14348 -270529,CCn1nnnc1SCC(=O)NCc1ccco1,0,0.11712935,21839 -270545,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.16777557,18355 -270597,CCCCCCNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.21551663,14771 -270607,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(F)cc1,0,0.23525035,13343 -270618,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.33825126,7802 -270646,CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1,0,0.33093703,8102 -270669,O=C(NCc1ccccc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1,0,0.11232298,22086 -270710,Cc1c(CN2CCCCC2)c(O)n(CCCO)c(=O)c1C#N,0,0.22457564,14094 -270711,COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.30391493,9282 -270719,CN(Cc1ccncc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.27077347,11111 -270730,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NCC2CCCO2)c(C)c1,0,0.2154958,14772 -270733,CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.20966077,15190 -270754,CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.42450133,4977 -270759,CCCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,0,0.46190426,4011 -270771,COc1ccc(Cn2c(=O)sc3ccccc32)cc1OC,0,0.42462742,4972 -270792,Cc1nn(CC(=O)O)c(C)c1C,0,0.12709211,21279 -270794,Cc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.14322792,20217 -270798,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0,0.11847461,21762 -270801,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccco1,0,0.1776459,17614 -270804,Cc1ccc(S(=O)(=O)NC(CC(N)=O)C(=O)O)cc1,0,0.1213819,21597 -270811,CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1,0,0.16708623,18414 -270841,COc1ccc(OCCCC(=O)N2CCCc3ccccc32)cc1,0,0.16002649,18994 -270849,Cc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.41516024,5210 -270896,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CSC1=O,0,0.09492923,22885 -270901,Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C,0,0.4227801,5012 -270916,O=c1cc(CNC2CCCCC2)c2ccccc2[nH]1,0,0.2646729,11470 -270936,CCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.118512936,21761 -270940,CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O,0,0.19729167,16084 -270943,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(N)=O,0,0.11391208,22003 -270990,COc1ccc2[nH]c(=O)c(CN(C(=O)NC3CCCCC3)C3CCCC3)cc2c1,0,0.24817829,12470 -271019,COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.13237551,20926 -271023,CCCCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.078459114,23363 -271032,COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1,0,0.16115004,18904 -271042,CCOC(=O)CCSc1nnc(-c2cccnc2)n1-c1ccccc1OC,0,0.13871641,20523 -271054,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3cccc(F)c3)C2)n1,0,0.18054037,17396 -271061,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C,0,0.08015453,23322 -271080,CC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1,0,0.10534423,22442 -271084,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24200925,12864 -271087,CCOc1ccc2nc(NCCO)[nH]c2c1,0,0.68287987,852 -271100,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccccn1,0,0.19581763,16187 -271102,Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cc(C)on2)c1,0,0.18750513,16866 -271171,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC,0,0.16724022,18404 -271172,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(C)c1C,0,0.25577867,11965 -271180,COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC,0,0.44450516,4440 -271186,Clc1ccc2c(c1)c1ccccc1n2CN1CCOCC1,0,0.3408584,7710 -271239,CCC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1,0,0.28734988,10170 -271252,O=S(=O)(Nc1cccnc1)c1cccs1,0,0.26408926,11497 -271270,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)cc1C,0,0.19195072,16496 -271276,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.5767915,1957 -271278,CCOC(=O)c1nnc(-c2ccccc2)o1,0,0.15230308,19574 -271280,CCOCc1nnc(NS(C)(=O)=O)s1,0,0.18183228,17305 -271284,COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1OC,0,0.36402625,6834 -271463,CCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.16278715,18773 -271472,COc1ccc(Cn2nnnc2CN2CCc3ccccc32)cc1,1,0.3240676,8391 -271485,COc1ccc(OC)c(NC(=O)CSc2ncccc2C(=O)O)c1,0,0.06441547,23610 -271486,COCCNC(=O)C(C)OC(=O)c1cc2occc2n1C,0,0.13184136,20967 -271498,CC1Oc2ccccc2N(CC(=O)c2ccccc2)C1=O,0,0.22199546,14296 -271510,CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3)cc2c1,0,0.29391655,9798 -271511,COCC(=O)N(C)c1nnc(-c2cnc(C)cn2)s1,0,0.24140379,12911 -271516,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC,0,0.18881556,16742 -271521,CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1,0,0.12778597,21245 -271530,COc1ccc2cc(CN(C(=O)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2c1,0,0.40327728,5551 -271533,Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)no1,0,0.1413396,20348 -271536,CC(C)(C)NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2ccccc21,0,0.09951986,22702 -271540,CCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1,0,0.18744728,16871 -271542,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccccc1,0,0.3704669,6613 -271555,N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.30886373,9046 -271564,CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.21486206,14821 -271576,COC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C,0,0.07974892,23335 -271590,O=C(CSc1ncn[nH]1)c1ccccc1,0,0.13104889,21029 -271597,CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1csnn1,0,0.12188699,21569 -271653,COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,0,0.09234415,22967 -271670,COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)cc1,0,0.31183138,8914 -271688,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3cccs3)c21,0,0.5286917,2664 -271711,Cc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.071999244,23508 -271721,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.14653003,19985 -271742,O=C(CCCOc1ccccc1)Nc1nncs1,0,0.32499897,8355 -271755,COc1ccc(OC)c(N=c2oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1,0,0.5285522,2668 -271760,CCOC(=O)Cc1c(C)c2c(C)[nH]nc2oc1=O,0,0.26387116,11513 -271765,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1,0,0.1530036,19534 -271769,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21,0,0.28715023,10179 -271775,Nc1ccc(CCc2nc3ccccc3o2)cc1,0,0.30656075,9156 -271780,CCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O,0,0.13728325,20612 -271784,Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1,0,0.08925581,23079 -271803,Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.13512313,20756 -271810,Cc1nc(=S)n(-c2ccccc2)[nH]1,0,0.32383838,8403 -271821,Cc1ccc2nc(NC(=O)COC(=O)c3ccco3)sc2c1,0,0.1837856,17148 -271834,COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1,0,0.48556334,3471 -271846,Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O,0,0.117775396,21801 -271873,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)NCC(N)=O)C1,0,0.08850476,23097 -271881,CC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.16840994,18306 -271884,CC(C)C(c1nnnn1Cc1ccccc1)N1CCSCC1,0,0.15946902,19031 -271895,CCN(CC)C(=O)C(C)OC(=O)COc1ccc(Cl)cc1C,0,0.15556736,19346 -271900,CCN(CC)C(=O)C1CC(=O)OC1(C)C,0,0.23502816,13359 -271928,CCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2,0,0.43174487,4805 -271947,COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3F)o2)c2ccc(F)cc2)cc1,0,0.20502506,15531 -272000,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0,0.17452417,17866 -272006,CCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.19501211,16255 -272030,CCCNS(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.17031501,18179 -272032,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2Cl)no1,0,0.08982998,23057 -272073,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12,0,0.17615402,17736 -272078,CCOc1ccc(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)cc1,0,0.26713383,11317 -272081,Cc1occc1-c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1CC(C)C,0,0.11753078,21815 -272098,Cc1ccccc1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1,0,0.10881464,22285 -272099,COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC,0,0.16631801,18479 -272102,Cc1ccc(C2(O)CC(C)N(C)CC2C)cc1,0,0.1960499,16171 -272105,CC(c1ccccc1)n1cc(C(=O)NCc2cccnc2)nn1,0,0.1428689,20246 -272114,CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.17107713,18131 -272117,O=C(CN1C(=O)CSC1=O)c1ccccc1,0,0.14116639,20361 -272143,O=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.06170051,23644 -272172,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccn1,0,0.3614041,6926 -272190,CCCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.13585152,20717 -272194,CCOC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.12472044,21411 -272197,Cc1cc2ccccc2nc1SCC(=O)N1CCCC1,0,0.23979707,13017 -272216,CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C,0,0.6137722,1495 -272221,CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.08966691,23062 -272223,Cc1csc(NC(=O)c2ccccc2C(=O)O)n1,0,0.11985504,21696 -272228,CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1,0,0.21446215,14847 -272234,CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(N)=O,0,0.18323442,17186 -272236,O=C(CCn1nnc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.14304,20229 -272257,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCOCC1,0,0.057417683,23679 -272266,CC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)oc1C,0,0.12952533,21124 -272298,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.28098947,10514 -272309,O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,0,0.22947939,13722 -272320,CCOc1ccccc1-n1c(COc2ccccc2)nnc1SCC(N)=O,0,0.124361075,21437 -272321,Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1,0,0.44944805,4311 -272343,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.19268513,16434 -272358,COCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.102599144,22578 -272364,CCc1nnc(NC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)s1,0,0.28751212,10159 -272366,CN1C(=O)N(C)C2C1NC(=O)N2C,0,0.217797,14603 -272381,CC1=CC(C)=Nc2ccc(C)cc2N1,0,0.36508876,6794 -272390,CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1,0,0.28738642,10166 -272431,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(Cl)cc1)CCC3,0,0.5639977,2122 -272461,Cc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.1971371,16091 -272503,CCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N,0,0.64148706,1205 -272520,Cc1sc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2c1C,0,0.3131098,8859 -272546,Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)CO2,0,0.21444449,14849 -272584,COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1,0,0.732855,562 -272602,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1cccs1,0,0.17297073,17983 -272605,COC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1,0,0.106272556,22394 -272651,CCOCC(=O)Nc1ccc2c(c1)OCCO2,0,0.19205824,16485 -272688,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1cccc(OC)c1,0,0.15726055,19217 -272694,CCc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1,0,0.123635,21479 -272702,CCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(C)C(=O)C21,0,0.1144046,21974 -272738,CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.4126957,5291 -272763,CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)n(C)n2)n1,0,0.53357416,2585 -272773,COc1ccc(C)cc1NC(=O)COCC(=O)O,0,0.0905592,23031 -272782,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,0,0.36794212,6703 -272788,CCOc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C,0,0.4961597,3248 -272798,COc1cc2nc(C3CCC3)n(NC(=O)C3CCCC(OC)C3)c(=O)c2cc1OC,0,0.23632412,13259 -272802,CCNc1ccc2c(Cl)cc(=O)oc2c1,0,0.41488203,5222 -272830,COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cn2)c1,0,0.28921878,10058 -272838,CCC(=O)Nc1c(C)nn(C(=O)CC)c1C,0,0.19834243,16008 -272848,CCC(C)C(=O)Nc1nnc(-c2cccs2)s1,0,0.17258774,18013 -272891,CC1CCN(C(=O)c2[nH]cnc2C(=O)N(C)Cc2ccccc2)CC1,0,0.17353044,17950 -272899,O=C(NCc1ccccc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.26130563,11643 -272917,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.28817686,10125 -272928,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.3378785,7816 -272930,C[C@H](NC(=O)c1ncn(C)c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1,0,0.33337766,7999 -272937,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2ncn(Cc3ccccc3)c2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.35754937,7067 -272938,Cn1cnc(C(=O)N2CCc3ccccc3C2)c1C(=O)N1CCc2ccccc2C1,0,0.3456292,7511 -272951,CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O)c(C)c1c32,0,0.6171311,1459 -272990,Cc1csc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1,0,0.47583148,3674 -273001,N#Cc1nc(-c2cccc3ccccc23)oc1N,0,0.6006247,1655 -273002,CN(C)c1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1,0,0.46288922,3987 -273024,CC(C)(C)n1ncc2c(=O)n(Cc3cc(F)c(Cl)cc3Cl)cnc21,0,0.4339765,4740 -273025,Cc1ccc(Cl)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1F,0,0.40549195,5487 -273038,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1Cl,0,0.11127247,22144 -273076,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccco3)C2=O)cc1,0,0.54579496,2388 -273082,CC(=O)N1CCN(c2ccc(NCc3ccc(Br)o3)cc2)CC1,0,0.18270722,17228 -273083,O=C1c2ccccc2NC(c2ccc(Br)o2)N1O,0,0.41351458,5266 -273085,CC(=O)N1CCN(c2ccc(N)cc2)CC1,0,0.19733794,16079 -273109,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]cnc21,0,0.19985051,15906 -273129,COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.38754213,6024 -273131,C=CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1,0,0.22528014,14042 -273158,CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.43801054,4618 -273179,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N,0,0.44589582,4396 -273182,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)C#N,0,0.5322662,2603 -273183,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(OC(C)=O)cc2)C1(C#N)C#N,0,0.47115424,3787 -273219,COc1ccc2cc(-c3ccsc3)ncc2c1,0,0.5642024,2118 -273221,COc1ccc2cc(C3=CCCCC3)ncc2c1,0,0.51761466,2835 -273240,COc1cc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc(OC)c1,0,0.8177232,224 -273241,Cn1cncc1C#Cc1ccc2cc(CCO)oc(=O)c2c1,0,0.57930285,1919 -273242,Cn1cncc1C#Cc1ccc2cc(CCCO)oc(=O)c2c1,0,0.55744165,2209 -273259,COc1cc(OC)cc(-c2cc3ccccc3c(=O)n2CCCO)c1,0,0.38225985,6190 -273273,NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0.39554712,5805 -273276,O=C1c2ccccc2CCc2ccc(Br)cc21,0,0.6870719,817 -273282,O=c1c2ccccc2nc2sc(Nc3ccc(F)cc3)nn12,0,0.37281606,6526 -273285,CCC(=O)NC(C)c1cc(Cl)c2ccccc2c1O,0,0.3465006,7467 -273319,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)c1,0,0.29303613,9846 -273327,CCOC(=O)c1ccc(-c2c(-c3ccccc3OC)oc3ccccc23)cc1F,0,0.7568945,457 -273331,COc1ccc(-c2oc3ccccc3c2C#CC(C)(C)O)cc1,0,0.59642667,1710 -273352,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(N(C)C)nc4)ccc3n2C)c1,0,0.39439526,5837 -273357,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)nc4)ccc3n2C)cc1,0,0.46902093,3840 -273366,COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4ccc(OC)c(OC)c4)cc23)cc(OC)c1,0,0.56750286,2064 -273377,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5cc[nH]c5c4)cc23)c1,0,0.40525216,5493 -273379,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cccc5[nH]ccc45)cc23)c1,0,0.47368398,3722 -273384,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc(SC)cc4)ccc3n2C)c1,0,0.5619964,2145 -273386,COc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCCO2,0,0.84344643,168 -273404,COc1ccccc1-c1sc2cc3c(cc2c1C#CCO)OCO3,0,0.6911204,793 -273412,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC(C)(C)O)c1,0,0.87383574,113 -273421,NC(=O)c1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1,0,0.7001917,731 -273426,COc1cc2cc(CCCOC(=O)c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.619632,1439 -273434,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc(F)cc1,0,0.36714035,6734 -273438,COc1cc2cc(CCCOC(=O)CCC(=O)O)oc(=O)c2cc1OC,0,0.27000836,11153 -273440,COc1cc2cc(CCOC(=O)CCCC(=O)O)oc(=O)c2cc1OC,0,0.27821878,10668 -273447,COCc1ccc(-c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1,0,0.7026073,718 -273448,CCOC(=O)c1ccc(-c2c(-c3ccc(OC)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1F,0,0.5834263,1867 -273452,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccc(Br)c1,0,0.68127286,864 -273454,O=C(O)CCCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.32131204,8515 -273461,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccco2)c1,0,0.6119376,1523 -273462,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2cccs2)c1,0,0.68432677,835 -273480,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(Cl)cc1Cl,0,0.774828,365 -273492,COc1ccc(C(=O)OCc2c(-c3cccc(OC)c3)ncc3ccccc23)cc1,0,0.78354424,330 -273498,O=C(OC1(c2cc3ccccc3c(=O)o2)CCCCC1)c1ccc(C(F)(F)F)cc1,0,0.45903844,4063 -273521,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.6738022,921 -273547,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4cnc(OC)nc4)ccc3n2C)c1,0,0.44388086,4460 -273553,COc1cc(OC)cc(-c2c(-c3ccc(C(C)=O)cc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1,0,0.43541387,4699 -273558,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cnc(OC)nc4)ccc3n2C)c1,0,0.3478443,7420 -273562,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)cc4F)cc23)cc1,0,0.6148246,1485 -273563,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(SC)cc4)cc23)cc1,0,0.64189124,1199 -273566,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5c(c4)OCCO5)cc23)cc1,0,0.56620294,2089 -273575,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(S(N)(=O)=O)cc4)cc23)cc1,0,0.73773605,543 -273602,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1,0,0.31253928,8879 -273609,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.3472719,7445 -273610,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.25820518,11829 -273675,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C,0,0.20894659,15242 -273720,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.15109846,19667 -273733,CN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.44116297,4542 -273735,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.15285121,19542 -273737,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.26098177,11659 -273745,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.16651616,18460 -273746,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.39915845,5680 -273749,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12,0,0.23172398,13569 -273754,Cc1ccc(CN2CC(=O)N3[C@H]4c5cc(Cl)ccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.3188803,8620 -273758,C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.20665205,15418 -273770,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.21791208,14595 -273789,CCCNC(=O)C(Cc1ccccc1F)NC(=O)c1ccc(C#N)cc1,0,0.17153375,18091 -273798,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.21000591,15159 -273824,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCc2ccccc21,0,0.14240342,20272 -273829,Cc1c(C(C)C[C@H](C)O)oc(=O)c2c1Oc1c(C)c(C(C)C[C@H](C)O)oc(=O)c1C2,0,0.496405,3243 -273843,Oc1ccc(Cl)c(Cl)c1,0,0.407677,5424 -273849,CCCCCCCCOc1ccc(C(=O)O)cc1,0,0.18229151,17262 -273863,CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.28784317,10143 -273885,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.2250111,14062 -273892,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.22066495,14396 -273908,Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.30109337,9429 -273917,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.33524373,7917 -273949,CCC(CO)Oc1cc(NC(=O)c2ccc(OC)cc2)c2ncn(C(C)C)c2c1,0,0.54234815,2441 -273952,CCC(CO)Oc1cc(NC(=O)c2ccccc2N)c2ncn(C(C)C)c2c1,0,0.5640077,2121 -273974,CCC(CO)Oc1cc(NCc2ccccc2C)c2ncn(C(C)C)c2c1,0,0.5959706,1717 -274001,C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.45251143,4246 -274006,CCCCN1C(=N)N([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(C)C)C[C@H]1Cc1ccccc1,0,0.22638237,13957 -274024,CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1,0,0.29655454,9678 -274036,COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1,0,0.44888777,4320 -274049,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.21177815,15028 -274051,c1cc2c(cc1[C@H]1OCC3C1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2,0,0.4717182,3774 -274058,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.15595435,19315 -274060,CN(CC(=O)O)C(=O)c1ccccc1,0,0.14960055,19768 -274061,C/C=C/C(=O)N(CC)c1ccccc1C,0,0.44533604,4416 -274066,C[C@]12CCC[C@H](O1)[C@H]([C@@H](O)c1ccccc1)O2,0,0.10608027,22408 -274068,CCC[C@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C,0,0.1469363,19955 -274084,COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1OC,0,0.62588346,1369 -274088,COc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1,0,0.6541342,1082 -274096,C/C=C/C1=CC(=O)C[C@H](c2ccc(OC)c(OC)c2)C1,0,0.52011895,2787 -274104,COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)c(F)c3)C2)cc1OC,0,0.7633849,411 -274114,COc1ccc([C@H]2CC(=O)C=C(c3cccc(C(C)C)c3)C2)cc1OC,0,0.6508205,1124 -274121,CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1,0,0.39837274,5713 -274131,COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1F,0,0.746845,510 -274142,O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.651136,1118 -274151,CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)O)c2C3=O)c1,0,0.39138135,5913 -274157,O=C(NCCOc1ccccc1Cl)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.5996715,1669 -274159,O=C(NCCOc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.4790061,3609 -274204,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.15571298,19332 -274235,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.154796,19408 -274238,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.18893963,16733 -274242,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.14373069,20173 -274257,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.2923566,9884 -274289,CCCCCO,0,0.29422522,9785 -274319,Cc1ccccc1N,0,0.29573506,9714 -274324,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.38695976,6042 -274327,CC(C)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.2915474,9924 -274338,COc1ccc([C@H]2Cc3cccc(O)c3C(=O)O2)cc1O,0,0.4915589,3336 -274346,CCCCN(CCO)CCCC,0,0.27780852,10694 -274357,N#Cc1ccccc1,0,0.3531604,7208 -274366,CCC(C)Nc1ccc(NC(C)CC)cc1,0,0.19040526,16614 -274375,CC1(C)CC(=O)C=C(c2cccc(Br)c2)C1,0,0.14770216,19895 -274386,CC1(C)CC(=O)C=C(c2ccc(I)cc2)C1,0,0.17023234,18188 -274396,CC1(C)CC(=O)C=C(c2cccc(Cl)c2O)C1,0,0.23447415,13400 -274400,COc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.53900117,2493 -274402,O=C1C=C(c2ccc(Oc3ccccc3)cc2)C[C@@H](c2ccc(F)cc2)C1,0,0.528574,2667 -274419,Cc1cc(Cl)ccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.6493928,1135 -274420,COCc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.3834565,6149 -274427,COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(F)c1F,0,0.65402144,1084 -274428,COc1c(F)cccc1C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1,0,0.6718078,940 -274442,COCc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)c1,0,0.42609262,4939 -274450,COc1ccc([C@H]2CC(=O)C=C(c3c(OC)cccc3OC)C2)cc1,1,0.71613866,639 -274457,CCOc1ccc(Br)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,1,0.7803027,343 -274468,CCCOc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1,0,0.44648784,4380 -274469,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(Cl)c3)C2)cc1,0,0.65136844,1114 -274483,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.3171183,8695 -274500,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)cc1,0,0.33620635,7877 -274509,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(OC)c1,0,0.34609026,7490 -274525,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)cc1,0,0.33747408,7829 -274569,O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.32503143,8354 -274576,COCCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O,0,0.30643877,9162 -274577,O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.33583352,7894 -274590,CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.3305754,8112 -274595,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.16283442,18769 -274597,COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.21627086,14709 -274600,COCCCNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O,0,0.15896398,19069 -274657,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,0,0.7644591,407 -274697,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](O)[C@H]1O,0,0.5454968,2396 -274733,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)C(C[C@@H](O)C5C([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)C34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.33957535,7757 -274736,COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1,0,0.7500104,489 -274752,CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F,0,0.080955565,23308 -274764,O=C(c1cccc2ccccc12)N1CCN(c2ccccc2F)CC1,0,0.44700623,4364 -274782,COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1,0,0.47301257,3738 -274802,Cc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1,0,0.5080099,3011 -274813,O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccccc1,0,0.18991747,16650 -274823,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12,1,0.27818108,10672 -274841,O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C1CCCCC1,0,0.2578876,11846 -274848,CCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.28202522,10448 -274855,N/C(=N\O)C(Cc1cccs1)C(=O)Nc1ccccc1,0,0.22903416,13758 -274874,CCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.19020995,16629 -274892,NC(=O)OCCSc1nnc(-c2cccc(C(N)=S)c2)o1,0,0.07315106,23481 -274908,CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.13685147,20645 -274919,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21,0,0.111275665,22143 -274928,CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.22354804,14167 -274936,C=CCn1c(COc2ccccc2)nnc1SCC(=O)O,0,0.046912294,23736 -274971,Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1,0,0.2286413,13788 -274977,Cc1cc(NC(=O)CCC(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.06940642,23549 -274983,CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.27910474,10619 -274991,CC(C)(C)NC(=O)c1ccc2nccnc2c1,0,0.18965468,16670 -274997,Cc1ccccc1-n1c(=O)c2ccccc2n2nnnc12,0,0.39800596,5721 -275007,Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,0,0.28507668,10298 -275013,CN(C)/C=C(\C#N)c1nc2ccccc2[nH]1,0,0.27610198,10786 -275020,Cc1ccc(S(=O)(=O)Nc2nncs2)cc1,0,0.3005894,9468 -275029,Cc1cccc(NC(=O)CCc2ccc(C)o2)c1,0,0.3558583,7124 -275039,CCN(CC)c1nc2ccccc2n2cnnc12,0,0.26306418,11554 -275062,CCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1,0,0.37267792,6533 -275063,COc1ccc(-c2nnn(CCc3nn[nH]n3)n2)cc1OC,0,0.24178392,12885 -275073,CC(C)(C)NC(=O)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1,0,0.09706033,22804 -275103,COc1cc2cnc(CCCC#N)cc2cc1OC,0,0.49239844,3324 -275118,Fc1ccc2cc(-c3ccccc3)ncc2c1,0,0.55220014,2298 -275149,COc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC,0,0.4663843,3887 -275153,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccc(C(F)(F)F)cc1,0,0.72141594,618 -275169,COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCCO)cc1,0,0.5827955,1876 -275177,COc1ccccc1-c1sc2ccccc2c1C#CC1(O)CCCCC1,0,0.74910796,496 -275183,Nc1ccc(-c2cc3ccccc3c(=O)o2)cc1,0,0.7064457,694 -275196,Cc1c(C2(O)CCCCC2)[nH]c2ccc(C#N)cc12,0,0.47256222,3749 -275198,N#Cc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1,0,0.7958017,282 -275207,CCCCC[C@@H](O)c1cc2ccccc2c(=O)o1,0,0.40485492,5501 -275218,COc1cc2cnc(-c3ccccc3)cc2cc1OC,0,0.6402759,1217 -275222,C[C@H](O)Cc1cc2ccccc2c(=O)o1,0,0.40293992,5560 -275259,O=C(COC(=O)c1ccc(F)cc1)NCC1CCCCC1,0,0.13082767,21041 -275263,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.10105204,22649 -275271,CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O,0,0.26049262,11690 -275285,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.062372934,23635 -275293,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.13888133,20512 -275311,CC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2491451,12404 -275320,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.10957995,22241 -275324,COc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.09311972,22938 -275347,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.25428534,12060 -275355,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1,0,0.17938362,17491 -275360,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1,0,0.1436487,20182 -275403,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)cccc2C)c2ccccc2)cc1,0,0.3456627,7509 -275408,CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1,0,0.19165877,16505 -275414,COc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)c(OC)c1,0,0.18160434,17327 -275436,O=C(CNC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.09827222,22751 -275445,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.24191059,12871 -275458,COc1cc(OC)cc(C(=O)NC(C(=O)N2CCC2)C(C)C)c1,0,0.22446032,14105 -275469,C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)C2CCCCC2C1=O,0,0.1470922,19944 -275476,COc1ccccc1CNC(=O)COC(=O)c1ccncc1,0,0.11797777,21790 -275478,COc1ccc(C(=O)COC(=O)c2sccc2C)cc1OC,0,0.21954408,14480 -275483,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccc(F)cc1,0,0.10483646,22468 -275488,CCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.12518367,21380 -275492,Cc1cc(SCC(=O)N(C)C2CCCCC2)nc2ccccc12,0,0.20473388,15552 -275493,CCOc1ccccc1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1,0,0.20174405,15786 -275503,CCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.122458085,21534 -275509,CC1CCCC(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)C1C,0,0.18183194,17306 -275512,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.36506268,6796 -275536,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC1,0,0.16826689,18318 -275565,CCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1,0,0.5918459,1768 -275611,COc1cc(OC)cc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1,0,0.23616087,13271 -275618,COc1cc(OC)cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)c1,0,0.31839868,8639 -275628,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1C,0,0.24723907,12543 -275642,O=C(COC(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.14190085,20309 -275644,CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O,0,0.13495663,20767 -275645,COc1cccc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.22672021,13929 -275647,O=C(COC(=O)c1ccccc1Cl)NC1CCCCCC1,0,0.1425835,20260 -275648,COc1ccc(Br)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1,0,0.15060112,19693 -275674,COc1cc(CC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.24038135,12979 -275699,COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC,0,0.29854378,9578 -275705,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCc1ccc(F)cc1,0,0.16885997,18269 -275707,COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2SC)cc(OC)c1OC,0,0.6456831,1163 -275709,COc1ccc(OCC(=O)N(C)CC2COc3ccccc3O2)cc1,0,0.17623457,17732 -275716,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.15307021,19530 -275729,Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1C,0,0.34559312,7512 -275730,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.50104624,3137 -275741,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1ccccc1,0,0.120256715,21670 -275751,CN(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cn1,0,0.11511211,21940 -275759,CCc1nc2ccccc2c(C(=O)OCC(=O)NC2CC2)c1C,0,0.24183896,12878 -275761,CCOc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1C,0,0.4444464,4443 -275775,CC(C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)Nc1ccccc1Cl,0,0.15595594,19314 -275781,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1,0,0.17802699,17583 -275786,O=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.120628595,21649 -275794,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(-c2ccc(F)cc2)o1,0,0.23706704,13206 -275799,CN(Cc1ccccc1Cl)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.13649642,20670 -275813,CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nncs2)cc1,0,0.27702957,10729 -275820,COc1ccc(C(=O)N[C@H](C(=O)NCCCn2nc(C)cc2C)C(C)C)cc1,0,0.19463588,16280 -275821,NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.1158195,21899 -275832,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccccn1,0,0.15268092,19551 -275843,CC(NC(=O)CSc1nnnn1C1CC1)c1ccccc1Br,0,0.12213887,21558 -275851,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC,0,0.21760607,14613 -275867,CC1CCCC(C)N1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.14687438,19961 -275868,COc1ccccc1CNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.24033752,12982 -275872,CN(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O,0,0.06169743,23645 -275882,Cc1ccc(F)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.21287218,14962 -275883,COc1cc(C)ccc1OCC(=O)OCC(=O)NCC1CCCCC1,0,0.118978895,21741 -275894,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])s1,0,0.13547999,20740 -275895,Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)o1,0,0.111730926,22124 -275901,CC(=O)NCc1ccc(C(=O)COC(=O)COc2ccc(Cl)c(C)c2)s1,0,0.2076339,15358 -275921,COc1ccc(NC(=O)COC(=O)CCNC(=O)c2ccco2)cc1Cl,0,0.090231486,23041 -275924,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1oc2ccccc2c1C,0,0.30123907,9421 -275973,CC1CCCC(C)N1C(=O)COC(=O)c1cccnc1Cl,0,0.1472032,19939 -275980,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)N3Cc4ccccc4CC3C(N)=O)CC2=O)cc1,0,0.2109929,15083 -275985,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)s1,0,0.38566038,6090 -275988,COCc1c(C(=O)OCC(=O)NCc2ccco2)oc2ccccc12,0,0.28065214,10533 -275997,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.26400945,11504 -275998,O=S(=O)(c1ccc2nnn(O)c2c1)N1CCOCC1,0,0.14165032,20329 -276004,COc1cc(CC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC,0,0.1780623,17582 -276021,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)N1CCCCC1,0,0.123548865,21485 -276028,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccccc2)CC1,0,0.20295615,15694 -276040,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1,0,0.109759346,22232 -276044,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(F)cc1F,0,0.1347431,20786 -276045,O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)NCc1ccccc1F,0,0.17833416,17556 -276065,CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCS(=O)(=O)c1ccccc1,0,0.1986504,15991 -276068,CCCn1nc(C(=O)NNC(=O)c2ccc(OC(F)F)cc2)c2ccccc2c1=O,0,0.28999838,10008 -276071,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1,0,0.079841055,23331 -276081,COc1ccc(NC(=O)COC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cn1,0,0.08803097,23111 -276097,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.104735136,22473 -276098,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1nc2ccccc2[nH]1,0,0.22830194,13812 -276105,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1cccs1,0,0.22468035,14088 -276116,O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.099066235,22719 -276126,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccncc1,0,0.2714631,11068 -276140,CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc(OCC)c1OCC,0,0.11803617,21787 -276151,CCc1ccc(C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.21714292,14642 -276162,CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C,0,0.4484328,4330 -276169,C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13389733,20836 -276180,COc1cc(OC)cc(C(=O)NNC(=O)CCC(=O)c2cc(C)sc2C)c1,0,0.2823478,10437 -276182,CC(Sc1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15311536,19529 -276186,COc1cc2c(cc1OC)CN(C(=O)CCNC(=O)c1ccccc1Cl)CC2,0,0.19593243,16178 -276194,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.13467021,20790 -276208,N#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,0,0.18279754,17217 -276218,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.13822825,20554 -276235,CCOc1ccc(S(=O)(=O)NN=C(C)c2cccnc2)cc1,0,0.24055296,12971 -276238,CN(C(=O)CSc1nccc(=O)[nH]1)C1CCCCC1,0,0.09836134,22744 -276243,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.1971117,16092 -276270,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1N1CCOCC1,0,0.19877349,15981 -276272,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)nc1,0,0.3015564,9405 -276293,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1,0,0.080140844,23323 -276294,COc1ccccc1NS(=O)(=O)c1cc(N=N/C(C(=O)Nc2ccc(Cl)cc2)=C(/C)O)ccc1C,0,0.4811128,3558 -276297,COC(=O)c1ccc(C)c(NC(=O)Cn2c(C)csc2=O)c1,0,0.15860331,19098 -276307,O=C(CNC(=O)c1n[nH]c2ccccc12)Nc1ccc(F)c(F)c1F,0,0.101442575,22625 -276311,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1,0,0.06672653,23579 -276319,CC1CCCC(NC(=O)Cn2cc(Br)ccc2=O)C1C,0,0.17239274,18024 -276334,CC(C)c1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.34961143,7343 -276352,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1,0,0.3697527,6638 -276361,CCN1CCN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.29229906,9887 -276366,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1,0,0.4656202,3918 -276409,CC(Sc1nnnn1C1CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.12721643,21274 -276410,CCC1(c2ccccc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.17619038,17734 -276430,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)nc(C)n1,0,0.4019712,5587 -276454,Cc1nc(NC(=O)COC(=O)c2ccc(CO)cc2)c(Cl)cc1Cl,0,0.2755526,10817 -276464,COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1,0,0.16156618,18865 -276473,COc1ccc(-c2csc(NC(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)n2)cc1OC,0,0.18161264,17326 -276479,CC(NCC(=O)NC(=O)NCc1ccco1)c1ccc(F)c(F)c1,0,0.15913817,19057 -276502,Cn1cnnc1SCC(=O)NCCC1=CCCCC1,0,0.08272775,23269 -276505,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)Cc1ccc(OC)c(OC)c1,0,0.13945244,20479 -276509,CCc1ccccc1N1CC(C(=O)N2Cc3ccccc3CC2C(N)=O)CC1=O,0,0.18831217,16783 -276520,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCC1,0,0.277903,10687 -276538,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2Cl)n1,0,0.19601819,16174 -276561,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.23107484,13607 -276568,O=C(CCc1ccccc1)NNC(=O)c1ccncc1,0,0.22281891,14232 -276573,CC(=O)c1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.18016976,17422 -276593,CC1CCCCC1NC(=O)c1ccc(-n2cncn2)cc1,0,0.20699407,15401 -276595,CN(CC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccccc1F,0,0.26104236,11654 -276603,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)c1,0,0.13774413,20583 -276621,CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C,0,0.41568923,5200 -276635,CCOc1ncccc1C(=O)OCC(=O)NCc1cccs1,0,0.16850112,18303 -276639,CCOc1ccccc1N1CCN(C(=O)c2ccc3nc(N)sc3c2)CC1,0,0.46044913,4042 -276644,CC(=O)NC1N=C(C)N(c2ccccc2)C1=O,0,0.15739621,19208 -276665,O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.12611553,21333 -276670,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCCn1ccnc1,0,0.20146756,15814 -276676,O=C(COC(=O)c1ccc2ncsc2c1)NCc1ccccc1Cl,0,0.28461745,10324 -276689,O=C(/C=C/c1cccc(F)c1)OCC(=O)N1CCc2ccccc21,0,0.2972139,9640 -276698,CCN(Cc1ccncc1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09519085,22876 -276699,CCOc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,0,0.12330483,21498 -276753,Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cc2ccccc2F)cc1,0,0.24804987,12481 -276760,O=C(NNC(=O)c1ccccc1-n1cccc1)c1cncc(Br)c1,0,0.28045744,10543 -276764,Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1,0,0.1966492,16121 -276765,O=C(CCS(=O)(=O)c1ccccc1)NNC(=O)CSc1ccccc1F,0,0.28951824,10037 -276773,Cc1cc(OCCCC(=O)NCCc2nnc3ccccn23)ccc1Cl,0,0.22213009,14279 -276798,CCCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1,0,0.35673672,7100 -276803,O=C(OCC(=O)c1ccccc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.20591393,15472 -276804,CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccc(Br)o1,0,0.31113675,8951 -276830,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10011915,22687 -276856,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)cc1,0,0.1797813,17457 -276864,O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.111647666,22129 -276869,CN(CC(=O)Nc1sccc1C(N)=O)S(=O)(=O)c1ccc(Cl)cc1,0,0.27292678,10972 -276874,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2c(c1)CCC2,0,0.17083395,18145 -276876,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.22190647,14301 -276880,Cc1ccccc1OCCC(=O)NNC(=O)COc1cccc(F)c1,0,0.09314856,22935 -276889,COc1cc(OC)cc(C(=O)NNC(=O)Cc2cccs2)c1,0,0.27235654,11003 -276900,O=C(C1COc2ccccc2O1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.19077781,16581 -276903,O=C(COC(=O)CNC(=O)C1CCCCC1)NCc1ccc(Cl)cc1,0,0.1370893,20628 -276914,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NCC(c2cccs2)N2CCOCC2)c1OC,0,0.22074094,14391 -276929,O=C(CN1CCOCC1)NNC(=O)c1ccc(Cl)cc1,0,0.17663217,17697 -276937,Cc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCOCC1,0,0.15994886,19001 -276946,CN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.19758931,16057 -276948,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCC1CCCO1,0,0.14528807,20070 -276986,COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.14491196,20091 -276989,O=C(NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.1671209,18410 -277022,O=S(=O)(/N=C(/Nc1cccnc1Cl)c1ccccc1)c1ccccc1,0,0.39686903,5763 -277025,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCC1CCCO1,0,0.14600012,20014 -277031,O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1Br,0,0.18931174,16703 -277045,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.14475052,20103 -277051,CCN(CC)S(=O)(=O)c1cc(NC(=S)NC(=O)C2CCCC2)ccc1C,0,0.35044894,7310 -277059,CCCCC1(C)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.14030327,20412 -277076,Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1C,0,0.24304639,12807 -277082,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)nc3sc(C)c(C)c23)cc1,0,0.30364928,9295 -277084,CC(NC(=O)c1ccco1)C(=O)OCc1ccccc1F,0,0.10869806,22292 -277093,C=C[C@@]1(C)CCC(/C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C,0,0.45969263,4053 -277094,CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c(C)c1c32,0,0.5801458,1911 -277095,CC(=O)O[C@H]1[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@@H](C)[C@H]1O,0,0.5458639,2387 -277097,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.6017502,1635 -277100,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.06710542,23572 -277102,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.1110267,22160 -277114,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.1110267,22161 -277125,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.06462297,23607 -277128,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.1769946,17675 -277132,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.14750649,19914 -277138,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.041229997,23750 -277145,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.1110267,22162 -277158,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.2641408,11494 -277167,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.18031621,17414 -277180,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.040887788,23751 -277198,CN(C)S(=O)(=O)n1cnc2ccccc21,0,0.18398236,17133 -277199,C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.07412131,23464 -277227,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1,0,0.14263202,20257 -277240,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.08189137,23295 -277243,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CO1,0,0.24389221,12747 -277248,O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.1923388,16460 -277249,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.17563581,17771 -277259,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.1423952,20275 -277274,O=C1OC[C@@H]2CCCN2C(=O)[C@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@@H]1Cc1ccc(F)cc1,0,0.12421558,21448 -277282,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.3881702,6006 -277284,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.091252245,23005 -277301,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.06429076,23613 -277313,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.3881702,6007 -277326,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.100946955,22654 -277327,O=C1OC[C@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.12421558,21449 -277356,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.12517352,21383 -277373,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.09211843,22972 -277379,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.076694,23412 -277382,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.08311329,23256 -277410,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.10651743,22387 -277416,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,0,0.21719897,14639 -277436,O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1,0,0.14040914,20404 -277441,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)NCCO,0,0.15371224,19478 -277463,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.15203775,19598 -277468,C=CC[C@H](CC(=O)NCCO)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.09627973,22822 -277475,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.20847258,15284 -277487,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.07247975,23499 -277491,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.58286643,1875 -277505,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.0772255,23395 -277506,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.3881702,6008 -277519,C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.06544204,23596 -277525,O=C1N[C@@H](c2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.1685227,18298 -277534,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O,0,0.08533198,23196 -277546,O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.2529168,12149 -277548,CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1,0,0.24454387,12711 -277556,O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.2529168,12150 -277558,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.20275675,15706 -277574,O=C1NCCOC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.15950729,19026 -277589,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.100946955,22655 -277591,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.06829914,23562 -277596,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.08311329,23257 -277602,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O,0,0.21888874,14524 -277621,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.05087313,23718 -277674,C[C@@H]1O[C@@H](OCCC(=O)O)[C@H](O)C[C@H]1O,0,0.2110965,15073 -277695,O=C1CCN(Cc2ccccc2)C=C1c1cccc(O)c1,0,0.37695014,6377 -277708,O=C1CCN(Cc2ccccc2)C=C1c1ccc(C(F)(F)F)cc1,0,0.512495,2932 -277709,O=C1CCN(Cc2ccccc2)C=C1c1ccc(Br)cc1,0,0.53359675,2584 -277720,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1,0,0.098056525,22768 -277760,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@@H]2CO)ccc1O,0,0.6143337,1491 -277767,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.047460653,23735 -277776,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.11214125,22098 -277777,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.0589482,23671 -277796,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.119296715,21723 -277802,COc1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cn1,1,0.6678132,970 -277807,CCOC(=O)c1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cc1F,0,0.6286148,1335 -277810,CN(C)c1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cn1,0,0.65257496,1101 -277866,COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccc(OC)cc12,0,0.68310606,850 -277879,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1,0,0.6727258,932 -277905,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.11651921,21871 -277907,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.11651921,21872 -277917,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.061289474,23647 -277923,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.11246833,22079 -277927,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.048374105,23732 -277946,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)O3)cc1,0,0.2718614,11035 -277949,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(C)(=O)=O)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.37977898,6285 -277969,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.25863054,11804 -277984,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O,0,0.37302935,6519 -277992,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.07763394,23387 -277995,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O,0,0.28852445,10102 -278001,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.028246425,23769 -278028,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.2241803,14127 -278046,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.13238105,20924 -278075,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.24727096,12540 -278105,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,0,0.2450572,12673 -278117,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,1,0.54124445,2458 -278119,CNC[C@H]1Oc2c(NC(=O)C3CC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.18038279,17410 -278121,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1,0,0.09238336,22966 -278124,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(OC)cc1)O2,0,0.2631153,11551 -278128,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.31274587,8871 -278134,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.084244795,23227 -278138,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.2059033,15474 -278143,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc5c(c4)OCO5)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.24015692,12996 -278193,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.24629232,12598 -278198,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.09401009,22916 -278231,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.273964,10905 -278253,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.31148705,8926 -278254,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CC1,0,0.14171003,20322 -278257,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.061913088,23639 -278263,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16923939,18250 -278277,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(C)(=O)=O)cccc2C1=O,0,0.3799926,6280 -278296,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.31054658,8972 -278305,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.10540917,22440 -278326,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.120608404,21651 -278337,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.23633705,13256 -278347,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,0,0.085162275,23200 -278359,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,0,0.4669042,3878 -278369,CNC[C@@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.28427073,10339 -278381,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)O3)cc1,0,0.05958821,23661 -278383,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C,0,0.20883346,15257 -278387,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1cccs1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.269031,11197 -278398,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.064496644,23608 -278412,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O,0,0.1278528,21232 -278418,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.20985597,15170 -278435,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.10932869,22250 -278444,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12,0,0.2790522,10622 -278445,CC(C)(O)[C@@H]1CC[C@@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1,0,0.32599753,8305 -278447,COC(=O)C1OC(OC2CC[C@]3(C)C(CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1O[C@H]1OCC(O)C(O)C1O,0,0.11015134,22207 -278457,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.052923054,23704 -278481,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1,0,0.2838389,10365 -278488,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0,0.2740877,10893 -278523,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.25525838,11999 -278526,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O,0,0.3463552,7474 -278557,CC(C)c1nc2cc3ccccc3cc2[nH]1,0,0.4502509,4293 -278559,CCOC(=O)CN1C(=O)NC2NC(=O)NC21,0,0.17556886,17776 -278589,COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)o2)c1,0,0.21067563,15108 -278591,CC1Cc2ccccc2N1C(=O)CSc1nnc(Cn2nnc3ccccc32)n1C,0,0.15571393,19331 -278617,CCOC(=O)c1c(NC(=O)CSc2nnnn2CC)sc(C)c1C,0,0.18610275,16978 -278618,CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(N)=O,0,0.21504906,14804 -278638,COCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.094418645,22903 -278657,CC1CCN(c2ccc(C(=O)O)cc2)CC1,0,0.13356887,20855 -278665,COc1cc2nc(C3CCC3)n(NC(=O)C3CCC(OC)CC3)c(=O)c2cc1OC,0,0.2259979,13986 -278681,CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)c(OC)c1,0,0.36953068,6648 -278698,CCOc1ccc(-c2cn(CCC#N)cn2)cc1,0,0.29713592,9648 -278725,COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.12468587,21415 -278757,CNCCC(Oc1ccccc1C)c1ccccc1,0,0.33415908,7969 -278762,CC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1,0,0.05244705,23709 -278782,CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.120072104,21679 -278790,Cc1cccc(OCCc2nnc(N)s2)c1C,0,0.26302463,11560 -278796,CCOc1ccc(Cc2nn[nH]n2)cc1,0,0.22280243,14235 -278814,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1,0,0.22436617,14111 -278815,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1,0,0.45317754,4227 -278824,COc1ccc(F)c(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1,0,0.5761763,1963 -278829,CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1,0,0.15052602,19704 -278852,Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc4C3)n2C)n(C)c1=O,0,0.07230212,23504 -278871,O=C(NCC1CCCO1)c1c(O)c2ccccc2[nH]c1=O,0,0.23365428,13459 -278875,O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.16370039,18695 -278904,Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(C)c1,0,0.35471416,7158 -278921,COc1ccccc1CNc1ncnc2c1nnn2Cc1ccccc1,0,0.39290738,5880 -278933,CC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1,0,0.32117927,8522 -278951,CC1CCCC(C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21,0,0.072342955,23501 -278962,CC(=N/O)/C(=N\O)c1ccc(C)o1,0,0.25859767,11806 -278973,CC(=O)Cc1ccccc1OC(=O)c1ccco1,0,0.19420789,16307 -278997,Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)c1ccco1,0,0.25225306,12189 -279004,CCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)[nH]c1=O,0,0.1280264,21218 -279016,COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)cc1,0,0.16508803,18560 -279039,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.3010173,9431 -279064,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc12,0,0.22774589,13862 -279088,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.13088413,21037 -279092,CCOc1ccccc1OCC(=O)NN=C1CCCC(=O)C1,0,0.15495968,19400 -279096,C=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O,0,0.21808936,14581 -279101,COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1O,0,0.24962261,12366 -279120,COc1ccc(C(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OC,0,0.080055885,23326 -279154,N#Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1604597,18965 -279175,Cc1ccc(OCC(=O)Nc2cccc3ccccc23)c([N+](=O)[O-])n1,0,0.28172404,10469 -279192,Cc1ccc(OCC(=O)N2CC(C)CC(C)C2)c([N+](=O)[O-])n1,0,0.08480055,23210 -279207,CCN(C(=O)CO/N=C(\N)c1ccccc1)c1ccccc1,0,0.288918,10078 -279217,CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1,0,0.40076953,5626 -279224,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1,0,0.104331434,22497 -279234,Cc1ccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1C,0,0.17914745,17505 -279239,CC(C)CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1,0,0.16451904,18606 -279262,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCCCC1,0,0.13322185,20873 -279281,Cc1cccc(C)c1NC(=O)CSc1ncnc2[nH]ncc12,0,0.24612565,12608 -279287,CC1CCCC(NC(=O)CSc2n[nH]c(N)n2)C1C,0,0.18248348,17245 -279300,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1,0,0.48154664,3548 -279304,Cc1cc(C(=O)OCC(=O)N(C)c2ccccc2)c2ccccc2n1,0,0.32290107,8441 -279312,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2,0,0.16669379,18448 -279334,Cc1ccsc1C(=O)OCC(=O)N(C)C1CCCCC1,0,0.14755222,19908 -279337,Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.0959241,22839 -279352,O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07831636,23370 -279353,O=C(COC(=O)COc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.13174152,20974 -279355,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.114800245,21953 -279373,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CCCCC1,0,0.11651752,21873 -279376,O=C(COc1ccccc1C(=O)O)Nc1cccc2ccccc12,0,0.12448704,21430 -279383,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1,0,0.112729914,22064 -279384,COc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.15576719,19328 -279424,CC1CCCC(NC(=O)CSc2ncnc3ccccc23)C1C,0,0.15240273,19571 -279434,Cc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1,0,0.20647494,15433 -279437,COc1cc(C=O)ccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.52333766,2737 -279441,N#CCCN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.15735461,19211 -279454,N#CCCN(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,0,0.2563839,11933 -279466,CC(Sc1cccc[n+]1[O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl,0,0.456346,4129 -279489,Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.071395926,23520 -279496,CC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1,0,0.06255136,23634 -279504,CC(C)N(C(=O)COC(=O)c1cccnc1Cl)c1ccccc1,0,0.24876791,12434 -279551,CCOC(=O)C1CCN(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.14481793,20100 -279553,COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1,0,0.3599228,6980 -279558,CC1CCCN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1,0,0.06786319,23566 -279564,CN(C(=O)COC(=O)c1cccnc1Cl)C1CCCCC1,0,0.17778857,17601 -279575,NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1,0,0.117960885,21792 -279601,CC(OC(=O)c1ccc(Cl)cc1O)C(=O)NCCC1=CCCCC1,0,0.19003879,16643 -279635,O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1,0,0.27999577,10566 -279653,CC1CN(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)CC(C)O1,0,0.19730234,16082 -279654,COc1cccc(OCC(=O)NCC2CCCO2)c1,0,0.17397888,17908 -279656,O=S(=O)(N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1,0,0.5369376,2529 -279664,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.2675428,11293 -279670,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.18464795,17079 -279697,COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.28774774,10150 -279722,COC(=O)c1ccc(CNC(=O)COC(=O)c2cccs2)cc1,0,0.16087355,18933 -279732,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCOCC2)c1,0,0.07779786,23383 -279750,Cc1cc(C(=O)NN=C2CC(=O)CC(C)(C)C2)c(C)o1,0,0.218737,14536 -279764,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)Cc1ccccc1,0,0.41536918,5205 -279766,COc1ccc(C(C)=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.19593477,16177 -279806,CC(=O)c1ccccc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.52550465,2706 -279807,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1,0,0.30076122,9455 -279816,CC(OC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.25640327,11931 -279828,COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.15717965,19225 -279843,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.2451085,12666 -279844,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1,0,0.10370687,22524 -279862,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.0823256,23279 -279865,COc1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18076363,17376 -279871,CCc1sc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C,0,0.26855466,11234 -279879,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24964479,12363 -279882,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.35853073,7033 -279888,N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.34724686,7446 -279906,O=C(COC(=O)c1cccc(F)c1)Nc1ccc(Cl)cn1,0,0.17297824,17982 -279912,N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.23379298,13450 -279921,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccc1)C2=O,0,0.1247811,21407 -279923,Cc1ccccc1C(=O)NCC(=O)N1CCN(c2ccccn2)CC1,0,0.09865503,22733 -279924,CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C1CCCCC1,0,0.19989933,15904 -279936,CSc1ncccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.2566533,11911 -279955,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C,0,0.09494253,22884 -279965,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.11631629,21882 -279966,COc1ccc(S(=O)(=O)NCCc2ccccn2)cc1,0,0.27861226,10652 -279970,CC(=O)Nc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.21141528,15049 -279988,O=C(CSc1ncnc2sc3c(c12)CCCC3)NC1CCS(=O)(=O)C1,0,0.17423205,17888 -280009,Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1C,0,0.12843633,21191 -280013,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)c(F)c1,0,0.10579441,22423 -280022,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccc(Cl)c1,0,0.14841773,19840 -280036,COc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1,0,0.2607601,11675 -280052,COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1,0,0.48766974,3426 -280069,Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C#N)c2)c1=O,0,0.16368018,18698 -280086,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O,0,0.63916886,1228 -280100,CN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCCCC1,0,0.2412792,12918 -280102,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCCCC1CO,0,0.365668,6776 -280104,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCOCC3)c2)cc1Cl,0,0.10439653,22495 -280113,CC1CCN(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)CC1,0,0.10766421,22332 -280127,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1,0,0.5038979,3077 -280150,N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.15936242,19044 -280151,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1[N+](=O)[O-],0,0.0800459,23327 -280160,CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccncc1,0,0.41942462,5114 -280161,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.30282792,9349 -280178,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.10845375,22301 -280180,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.19365287,16339 -280181,CC1CCCC(NC(=O)COC(=O)COc2ccc(C#N)cc2)C1C,0,0.1209626,21628 -280212,CCOc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,0,0.16016512,18984 -280222,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.19453794,16288 -280231,Cc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)cc2O)cc1,0,0.294598,9768 -280240,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.15448928,19430 -280241,Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2F)cc1,0,0.23617944,13269 -280271,O=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.06919869,23551 -280279,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(F)cc1,0,0.12672244,21294 -280283,CC(=O)NCCc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.22772716,13863 -280285,O=C(CSc1ncnc2ccccc12)NC1CCS(=O)(=O)C1,0,0.15825777,19121 -280294,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1,0,0.1781527,17574 -280306,CC(NC(=O)c1ccc(Br)o1)c1ccc(-n2ccnc2)cc1,0,0.27480155,10864 -280313,Cc1nn(C)c(C)c1NC(=O)COc1ccc(F)cc1Br,0,0.32341886,8421 -280315,O=C(COC(=O)c1cccnc1Cl)NC(=O)NC1CCCCC1,0,0.17474273,17846 -280325,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C1CCCCC1,0,0.07394628,23470 -280334,O=C(CCNC(=O)c1ccccc1)NN=Cc1ccc(Br)o1,0,0.27794302,10684 -280340,Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)sc2ccccc12,0,0.36785233,6708 -280345,O=C(CSc1ccccn1)N1CCNC1=O,0,0.16465093,18598 -280347,COC(=O)c1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.11562378,21912 -280351,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccc(F)cc12,0,0.37600592,6415 -280354,O=C(COC(=O)C1CC1)NCc1ccc(Cl)cc1Cl,0,0.18149592,17331 -280357,O=Cc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1,0,0.35575056,7130 -280371,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2n1,0,0.14271325,20255 -280373,O=C(COC(=O)COc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.14366594,20181 -280381,Cc1ccccc1C(C)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.37390456,6488 -280394,CC(=O)c1ccccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.12855189,21187 -280408,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-n2cncn2)cc1,0,0.18845297,16768 -280411,O=C(CSc1nnnn1-c1cccc(F)c1)NC1CC1,0,0.11083288,22169 -280420,NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1,0,0.06884535,23556 -280424,COc1ccc(Cl)cc1C(=O)OCC(=O)N1CCCC(C)C1,0,0.08220901,23284 -280429,COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)CN(C)C2=O)c1,0,0.13723646,20616 -280439,COc1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OC)c1,0,0.27657402,10754 -280448,CCCCn1c(N)c(N(CC)C(=O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.18349864,17167 -280450,COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1,0,0.066137075,23587 -280463,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(=O)[nH]c1,0,0.33152574,8078 -280471,O=C(Cc1coc2cc(O)ccc12)NNC(=O)c1cccs1,0,0.39870933,5698 -280476,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.15675935,19258 -280490,CN1CC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.11547525,21922 -280492,CCOc1cccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O,0,0.32826513,8219 -280510,CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.1955717,16208 -280529,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.20190261,15773 -280554,Cc1c(C(=O)OCC(=O)NCC2CCCO2)oc2ccccc12,0,0.18097547,17362 -280565,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccccc1Cl)C2=O,0,0.18413685,17123 -280566,CCN(C(=O)CSc1nc(C)nc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.16596304,18502 -280567,O=C(Cn1ncc(Cl)c(Cl)c1=O)NC(=O)NC1CCCCC1,1,0.8988202,75 -280571,Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3)nc2n1,0,0.2518701,12219 -280580,Cc1ccsc1C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.12544073,21369 -280581,COc1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.08749209,23123 -280583,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.19308493,16388 -280602,CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.0946404,22896 -280604,CCCN(CC1CC1)C(=O)COC(=O)c1ccc(C)cc1O,0,0.16391756,18669 -280613,COC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.115165636,21938 -280618,COc1ccc(CCN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC,0,0.14974295,19760 -280625,NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1Cl,0,0.12227026,21546 -280630,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC1CC1,0,0.1118284,22118 -280640,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.06403085,23616 -280649,NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.30837452,9078 -280652,CSc1ccccc1NC(=O)CN(C)C(=O)COc1cccc2cccnc12,1,0.45518234,4166 -280660,O=C(CNC(=O)c1ccc(Cl)cc1)OCN1C(=O)c2ccccc2C1=O,0,0.1091257,22263 -280661,NC(=O)c1ccccc1NC(=O)COC(=O)CSCc1cccc(Cl)c1,0,0.16556738,18526 -280669,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.100757,22666 -280677,COc1ccc(C(=O)C(C)OC(=O)CNC(=O)c2ccco2)cc1,0,0.08026341,23320 -280701,Cc1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.36446953,6825 -280710,CS(=O)(=O)N(C(=O)NC(=O)Nc1ccc(Br)cc1)C1CCCCC1,0,0.2135193,14912 -280726,Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccco1,0,0.16103014,18915 -280737,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1OC,0,0.15530965,19365 -280742,CC1CN(C(=O)COC(=O)c2ccc3ncsc3c2)CC(C)O1,0,0.18925822,16709 -280750,Cc1cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Cl,0,0.15187424,19609 -280765,O=C(NCCOc1ccccc1F)C1CC(=O)N(Cc2ccccc2)C1,0,0.1578426,19163 -280779,Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C,0,0.2195193,14482 -280781,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.4430506,4491 -280811,O=C(CN1C(=O)CNC1=O)Nc1cc(Cl)cc(Cl)c1,0,0.23215559,13541 -280818,Cc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1[N+](=O)[O-],0,0.21282129,14964 -280819,COc1cc(SC)ccc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.42049217,5078 -280829,COc1cc(/C=C/C(=O)OCC(=O)NNC(=O)c2cc(Cl)ccc2OC)ccc1O,0,0.39887714,5688 -280844,O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.24617046,12607 -280848,Cc1cc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)ccc1Br,0,0.74695176,509 -280853,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1[N+](=O)[O-],0,0.12423608,21446 -280859,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O,0,0.3512102,7282 -280863,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1Cl,0,0.19020331,16631 -280866,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1cccs1,0,0.15527123,19369 -280879,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC1CC1,0,0.06951247,23548 -280882,CSc1ncccc1C(=O)NCc1nnc2ccccn12,0,0.1692018,18253 -280915,COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2F)cc1,0,0.102841526,22564 -280917,Cn1c(SCC(=O)NCc2ccco2)nnc1C1CC1,0,0.08848916,23099 -280918,O=C(Cc1c(F)cccc1Cl)OCC(=O)c1ccc[nH]1,0,0.13581939,20719 -280937,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CCS(=O)(=O)C1,0,0.15163118,19626 -280961,CS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c1,0,0.13308252,20883 -280975,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.06692743,23576 -280981,CN(c1ccc(C(=O)COC(=O)C2CC2)cc1)S(C)(=O)=O,0,0.20267928,15716 -280984,CC(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc21,0,0.30406564,9273 -280989,Cc1ccc2nc(COC(=O)c3cnccn3)cc(=O)n2c1,0,0.16906343,18262 -280992,CSc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.11385912,22008 -280995,O=C(c1ccc(Br)o1)N1CC=C(c2ccccc2)CC1,0,0.26643765,11350 -281011,CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.120879196,21631 -281013,CCc1cc2c(SCC(=O)NC3CC3)ncnc2s1,0,0.22431478,14118 -281026,O=C(CNC(=O)C1COc2ccccc2O1)Nc1ccc(F)c(F)c1,0,0.1470423,19946 -281033,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)s1,0,0.18239592,17255 -281043,Cn1c(SCC(=O)NCC2COc3ccccc3O2)nnc1C(F)(F)F,0,0.109491885,22245 -281057,Cc1noc(C)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.23201074,13548 -281061,COCCn1cnnc1SCC(=O)Nc1cc(C)on1,0,0.08320235,23252 -281062,Cc1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c2ccccc2n1,0,0.16120176,18901 -281068,Cc1ccc(NC(=O)CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.24967076,12361 -281073,CC(C)n1nccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.13186638,20965 -281076,O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1ccc(F)cc1,0,0.100681655,22670 -281082,Cn1cc(C(=O)NCC(=O)Nc2ccccc2Br)cn1,0,0.1424006,20274 -281085,Cc1cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)no1,0,0.276763,10744 -281093,O=C(CCc1ccccc1)Nc1cc2c(cc1C(=O)O)OCCCO2,0,0.14212897,20289 -281095,O=C(NC1CCC(O)CC1)c1cc(Cl)c2c(c1)OCCO2,0,0.21727026,14635 -281111,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CC1,0,0.13789214,20573 -281129,Cn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc21,0,0.32094547,8533 -281130,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccnc2Cl)c1C,0,0.25405216,12085 -281141,Cn1cccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15760927,19183 -281149,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)no1,0,0.09684328,22807 -281151,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1,0,0.113737054,22013 -281156,O=C(COc1cccnc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.19624649,16155 -281161,CN(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.10052002,22676 -281167,Cc1cccc(N2CCN(C(=O)c3ccc4nccnc4c3)CC2C)c1,0,0.24761033,12515 -281170,Cn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1,0,0.13624695,20685 -281182,Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.4268792,4919 -281190,COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1,0,0.3239664,8398 -281211,O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)N1CCCCC1,0,0.1278486,21233 -281217,COc1ccccc1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.1666473,18450 -281219,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCOCC1,0,0.10454821,22488 -281234,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC1CC1,0,0.20550255,15498 -281241,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2cccs2)cc1OC,0,0.05336156,23701 -281252,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.2717741,11042 -281270,COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.062815875,23629 -281284,Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)ccc12,0,0.22137025,14335 -281293,COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3)cc(=O)oc2c1,0,0.18009137,17428 -281306,COc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC,0,0.2151276,14797 -281314,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c2ccccc2N1,0,0.3301804,8133 -281322,CCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)c2ccccc2c1=O,0,0.38360563,6143 -281325,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1,0,0.09808865,22766 -281327,COCc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.32120076,8521 -281331,O=C(COC(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1,0,0.31953737,8590 -281340,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)O,0,0.08950973,23069 -281345,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13182913,20969 -281347,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccccc1F,0,0.111505516,22133 -281353,COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.13171515,20977 -281360,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1,0,0.25583714,11958 -281364,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1S(N)(=O)=O,0,0.150951,19676 -281379,Nc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)s2)cc1,0,0.6577956,1053 -281396,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1,0,0.20577486,15480 -281403,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1,0,0.12546462,21367 -281426,Cc1ccc(S(=O)(=O)NCCNc2ccc(Br)c(C)c2)cc1,0,0.4027358,5564 -281433,Cc1occc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16661975,18453 -281438,CCN(C(=O)COc1ccc(C)cc1OC)c1cccc2ccccc12,0,0.45709467,4112 -281454,Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.23666212,13235 -281458,O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1ccc(F)cc1,0,0.15164387,19625 -281459,Cc1ccc(SCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.08215976,23287 -281461,CCc1ccccc1NC(=O)CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.26859263,11231 -281464,O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Br,0,0.17457582,17860 -281485,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.09804811,22769 -281494,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.115334466,21930 -281497,CCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.090674475,23029 -281499,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)nc1,0,0.28174055,10467 -281502,Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1,0,0.2648769,11461 -281508,Cn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O,0,0.18245438,17248 -281530,Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.1645458,18604 -281541,CNC(=O)Cn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C,0,0.15371768,19477 -281551,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)C2=O,0,0.110416554,22192 -281552,COc1cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,0,0.48737115,3434 -281577,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)C1COc2ccccc2O1,0,0.3540224,7180 -281584,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.179582,17477 -281592,CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1)S(=O)(=O)c1cccs1,0,0.20665178,15419 -281599,CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccccn23)c1,0,0.11014883,22208 -281601,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.14599507,20015 -281608,CNc1snc(C)c1C(=O)OC(C)C(=O)Nc1cccc(C)c1,0,0.17170617,18080 -281638,Cc1ccc(C2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.22177333,14309 -281648,COc1ccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.40903503,5389 -281656,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(F)c2)NC(=O)NC1C,0,0.40950885,5375 -281661,NC(=O)c1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.17508085,17822 -281677,CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncc(C)s3)CC2)cc1,0,0.15271853,19549 -281690,CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21143703,15047 -281709,O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1O,0,0.3711329,6592 -281712,O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1cccc(F)c1,0,0.19014907,16634 -281714,Cc1c(C(=O)N2CCC2)oc2c(F)cccc12,0,0.2550263,12016 -281719,COc1ccc(OC)c(NC(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.099272095,22712 -281724,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.21377528,14899 -281741,COc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.18659796,16940 -281742,COc1ccc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2C(C)C)cc1,0,0.07352382,23476 -281744,CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.18375827,17151 -281747,CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(N)=O)cc3)cc2)cc1,0,0.43551674,4695 -281753,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.06834578,23560 -281768,N#Cc1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.13910413,20502 -281800,CC1CCN(C(=O)COC(=O)Cn2cnc3ccccc32)CC1,0,0.12071621,21642 -281815,COc1ccc(CCNC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.20461266,15562 -281843,COc1cccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1OC,0,0.15521471,19377 -281844,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(N2CCCCC2)cc1,0,0.18859902,16764 -281858,COc1ccc(CC(=O)OCC(=O)NC2CCCCC2)cc1OC,0,0.096145846,22827 -281862,CCOc1ncccc1C(=O)OCC(=O)NC1CCCCC1,0,0.13052896,21060 -281905,CC1CC(C)CN(C(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1,0,0.14552274,20051 -281934,CCCCN(C(C)=O)c1ccc(S(=O)(=O)NC2=NCCCCC2)cc1NC(C)=O,0,0.1027393,22569 -281936,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CCCCCC1,0,0.20647442,15434 -281949,COc1ccc(-c2cc(C(=O)OCC(=O)N3CCOCC3)c3ccccc3n2)cc1,0,0.26081365,11673 -281963,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.19136412,16536 -281979,CCOc1ccccc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.22799683,13833 -281995,Cc1ccsc1C(=O)OCC(=O)NCCc1ccccc1,0,0.11690358,21851 -281998,CC(NC(=O)COC(=O)C1CCCCC1)c1ccccc1,0,0.19135627,16537 -282002,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1,0,0.43540928,4700 -282004,O=C(COC(=O)c1cnccn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.118974686,21742 -282045,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.61685205,1464 -282060,C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16828999,18315 -282068,COc1ccc(OCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1,0,0.31989282,8575 -282072,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc2c(c1)OCO2,0,0.07326556,23479 -282085,CN(C(=O)COC(=O)Cc1ccc(Cl)cc1)C1CCCCC1,0,0.18371275,17154 -282088,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(F)cccc1F,0,0.12693004,21289 -282091,COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc([N+](=O)[O-])c1,0,0.2577559,11853 -282093,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc2c(c1)OCO2,1,0.84736276,161 -282116,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2N2CCOCC2)cc1,0,0.35036004,7313 -282118,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccccc3F)c2)cc1,0,0.44544813,4411 -282120,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1,0,0.30745664,9115 -282124,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.09029598,23038 -282125,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1,0,0.19870676,15985 -282134,N#Cc1ccccc1OCC(=O)NNC(=O)CCNC(=O)c1ccccc1,0,0.14283982,20249 -282152,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1,0,0.17920467,17502 -282153,COc1cc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCCCC2)C(C)C)cc(OC)c1OC,0,0.092181176,22970 -282172,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)NCCc1ccccc1,0,0.115476854,21921 -282238,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)CC1,0,0.26391175,11509 -282265,Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.16400515,18658 -282270,Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C,0,0.22204383,14290 -282294,O=C1CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(F)cc1F,0,0.107326955,22344 -282305,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1C,0,0.38676193,6050 -282327,NC(=O)NC(CC(=O)NNC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.1677106,18362 -282351,O=C(CCNC(=O)c1ccco1)Nc1nc(-c2ccccc2)cs1,0,0.2395441,13036 -282368,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCc1cccc(C(F)(F)F)c1,0,0.1610558,18911 -282395,COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1,0,0.14789225,19880 -282396,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O,0,0.2012414,15826 -282407,Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.07659807,23414 -282409,COc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1S(=O)(=O)N1CCOCC1,0,0.13828118,20550 -282411,Cc1c(Cl)cnc(NC(=O)COC(=O)C2CC2)c1Cl,0,0.21831757,14568 -282414,Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.19040081,16615 -282427,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.21789828,14597 -282437,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.1935172,16348 -282445,COc1ccc2c(C)cc(SCC(=O)NC3CCCCC3)nc2c1,0,0.31059128,8970 -282462,COc1ccc(C2(C)NC(=O)N(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC,0,0.07767972,23385 -282479,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1,0,0.19814709,16021 -282482,Cc1cc(C)n2nc(SC(C)C(=O)N3CC(C)OC(C)C3)nc2n1,0,0.17395298,17910 -282496,Cc1ccc(C)c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1,0,0.23492995,13368 -282511,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1C(F)(F)F,0,0.23785545,13137 -282525,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1CCCC1,0,0.1870225,16909 -282532,CCOc1ccccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.20272136,15715 -282542,Cc1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.1517958,19613 -282545,Cc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.21471752,14833 -282549,Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-],0,0.16799414,18339 -282550,O=C(COC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.20863314,15274 -282561,Cc1cccc(N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)c1C,0,0.19666414,16120 -282568,CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.2424043,12844 -282570,CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(N)n(Cc2ccccc2)c1=O,0,0.2214843,14328 -282580,Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1C,0,0.49089804,3351 -282582,CCN(C(=O)COC(=O)c1cc(OC)ccc1Br)C1CCS(=O)(=O)C1,0,0.1348805,20777 -282611,C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.16138609,18885 -282612,CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.30338517,9316 -282613,N#Cc1ccccc1OCC(=O)NNC(=O)CCC1CCCC1,0,0.14561376,20040 -282637,COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1ccccc1Br,0,0.21195313,15014 -282664,CN(C)CC(C)(C)CNc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.34327146,7607 -282665,COc1ccc(C(=O)N[C@H](C(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.22746167,13881 -282674,COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)ccc1OC(F)F,0,0.42812335,4886 -282678,O=S(=O)(N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1,0,0.5028313,3101 -282679,CC(C)(C)c1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O,0,0.114147745,21986 -282686,O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1O)c1ccccc1,0,0.5125427,2930 -282688,CCOc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1OCC,0,0.19125156,16544 -282695,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc2c(c1)OCO2,0,0.1325433,20912 -282699,CCC1(CC)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.28887594,10082 -282721,CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5,0,0.2680464,11264 -282729,CN1CCC23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=CC3C1C5,0,0.4314547,4813 -282736,Cc1cccc2cc(CN(Cc3cccs3)C(c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12,0,0.3075074,9110 -282755,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1,0,0.14735523,19929 -282760,O=C(O)c1ccccc1,0,0.15805651,19146 -282773,COc1cc(OC)c2ccc(=O)oc2c1,0,0.38663763,6053 -282783,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,0,0.5859019,1837 -282828,COc1cc(OC)c(OC)cc1C=O,0,0.5318104,2612 -282829,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,0,0.28851765,10103 -282836,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.11319708,22035 -282838,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N,0,0.10748755,22340 -282847,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,0,0.19916555,15956 -282850,CSc1nc(N)nc2c1ncn2CC(=O)NCc1ccccc1,0,0.41348678,5267 -282875,COc1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.57235813,2015 -282884,O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12,0,0.70088464,729 -282898,COC(=O)C[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OC,0,0.17146711,18098 -282930,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.15017669,19728 -282932,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)CCCCc2ccccc21,0,0.15247802,19563 -282949,Cc1ccccc1O,0,0.32196796,8490 -282960,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.02762951,23770 -282964,CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1,0,0.11527574,21932 -282965,CN(CCO)C(=O)c1cccc2c1-c1ccccc1C2=O,0,0.49969524,3165 -282977,COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O,0,0.45613012,4138 -282990,CCCCCCC[C@@H](C/C=C/CCC(=O)O)OC,0,0.34709102,7449 -283007,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C,0,0.23831712,13103 -283013,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.72174513,615 -283030,CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12,0,0.15795475,19155 -283039,CCOC(=O)C1CCCN(c2ccc(NC(=O)c3snc4c(=O)[nH]cnc34)cc2)C1,0,0.21558143,14769 -283046,Cc1c(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cnn1C,0,0.14002542,20439 -283068,CCc1ccc(NC(=O)CS(=O)CC(=O)NC(C)CCc2ccco2)cc1,0,0.2528886,12151 -283076,CSc1nnc(-c2cnccn2)n1C,0,0.17329186,17965 -283080,COc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1,0,0.22642681,13951 -283081,CCOc1ccc2nc(NC(=O)c3cnccn3)sc2c1,0,0.43519467,4707 -283083,Fc1ccccc1Cn1nnc2c(NCc3ccccn3)ncnc21,0,0.30064362,9464 -283095,CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2CC)s1,0,0.24200602,12865 -283100,COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1,0,0.48193258,3542 -283109,Cc1cc(NC(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)no1,0,0.51694614,2845 -283130,CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.08963973,23064 -283158,COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.1198727,21694 -283161,CC1CCN(c2ccc(C(=O)O)cc2N)CC1,0,0.1260375,21335 -283166,c1ccc2c(-c3ccncc3)c[nH]c2c1,0,0.37659276,6390 -283169,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc2c1OCO2,0,0.42644474,4930 -283171,CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.10606424,22409 -283200,COc1ccccc1OP(C)(=O)Nc1ccc(C)c(C)c1,0,0.5646645,2109 -283223,CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C,0,0.07204198,23507 -283224,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccccc1,0,0.17284691,17993 -283246,CCN1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1,0,0.4659468,3904 -283253,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1,0,0.29929826,9537 -283254,Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4cccnc4)c3nc12,0,0.9523481,22 -283262,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.14673205,19967 -283277,O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1,0,0.162533,18789 -283289,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccccc2C)cc1,0,0.123392045,21493 -283313,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.1427606,20252 -283320,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1,0,0.07897689,23346 -283325,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.10090827,22657 -283326,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1,0,0.114700384,21959 -283331,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.13168098,20981 -283340,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)C)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.11115704,22157 -283358,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCOCC1,0,0.30628592,9168 -283374,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.21466583,14837 -283383,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.4172765,5163 -283385,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.2428721,12818 -283392,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.13465604,20791 -283403,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1606472,18948 -283404,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.15762402,19180 -283407,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.12277844,21517 -283409,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14419843,20141 -283428,C[C@]12CC[C@@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12,0,0.60020363,1660 -283461,COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C(N)=O)CC2)c(OC)c1,0,0.08359114,23244 -283479,CC(C)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.30182943,9395 -283483,COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.38094193,6245 -283498,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,0,0.11343106,22024 -283523,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1,0,0.09250278,22961 -283524,CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C,0,0.19163772,16506 -283531,O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1Cl,0,0.30191684,9390 -283546,COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1,0,0.24352856,12779 -283556,CCN(CC)C(=O)c1sc(NC(=O)Cc2cccs2)c(C#N)c1C,0,0.23402543,13433 -283561,Cc1ccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C,0,0.29354098,9815 -283571,CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@]2(C)C(=O)[C@H](O)CC32)C1,0,0.6216929,1415 -283580,C#C[C@]1(O)CCC2C3C(=O)C=C4C=CCC[C@]4(C)C3CC[C@@]21C,0,0.29633906,9688 -283597,C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12,0,0.60020363,1661 -283625,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1,0,0.07273314,23490 -283648,Cc1cc(C)c(NC(=O)C2CCCN2CCO)c(C)c1,0,0.14372474,20174 -283655,CCCS(=O)(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.21726184,14637 -283678,Cc1ccc(C)c(NC(=O)Cn2nc(C)c3ccccc3c2=O)c1,0,0.18247528,17246 -283684,Cc1cc(C)cc(NC2=NCC(=O)N2Cc2ccccc2)c1,0,0.42630392,4933 -283688,COCCCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.2445761,12707 -283710,CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1,0,0.08733923,23132 -283720,COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1OC,0,0.32580242,8317 -283728,Cc1ccc(F)cc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.2190827,14510 -283741,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2CC)n1,0,0.09540073,22869 -283751,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC,0,0.16616723,18489 -283769,CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1,0,0.4831366,3515 -283818,CCOC(=O)C(Cc1ccccc1)NC(=O)CNC(C)=O,0,0.17005959,18200 -283820,COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(=O)[nH]c2c1,0,0.46741995,3870 -283824,O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1,0,0.24453184,12713 -283850,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,0,0.1215208,21590 -283856,Fc1ccc(Cn2nnnc2CN2CCN(C3CCCCC3)CC2)cc1,0,0.07656302,23416 -283869,COc1ccc(N2C(=O)c3ccc(NC(C)=O)cc3C2=O)cc1,0,0.34792188,7416 -283906,O=C(CC1SC(=NC2CCCCC2)NC1=O)Nc1ccccc1,0,0.19623996,16156 -283913,COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc1OC,0,0.1401392,20430 -283916,COc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,0,0.19500896,16256 -283923,COc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)cs2)cc1,0,0.27099466,11094 -283963,CCCc1cc(Nc2cccc(OCC)c2)n2ncnc2n1,0,0.30045286,9474 -283971,CCOc1ccccc1-n1c(SCC(=O)N(CC)CC)nnc1-c1ccccn1,0,0.13696118,20632 -283989,Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)O)CC1,0,0.12555388,21357 -283992,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2,0,0.22016542,14438 -284012,COc1ccccc1-c1ccc(=O)n(CC(=O)NC(C)(C)C)n1,0,0.2045658,15565 -284020,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)C2CCCCC2)cc1,0,0.16164514,18858 -284050,Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1,0,0.33398014,7979 -284053,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.17670988,17690 -284060,Cn1c(-c2ccc(Cl)cc2)cnc1N,0,0.29912108,9547 -284066,O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1,0,0.18282695,17212 -284076,COc1ccccc1N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.17048958,18172 -284079,Cc1cc(NC(=O)C(C)C)ncc1NC(=O)Cc1ccccc1,0,0.20819202,15310 -284101,COc1ccc(C(=O)/C=C/Nc2cc(C)on2)c(OC)c1,0,0.3976985,5733 -284115,COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)o2)cc1,0,0.27477512,10866 -284118,Cc1ccc2nc(CCc3nc4ccc(C)cc4o3)oc2c1,0,0.60171765,1636 -284119,CCc1nnc(NC(=O)c2ccc(COc3ccccc3)o2)s1,0,0.37586924,6418 -284122,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,0,0.17800951,17586 -284130,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.3081614,9086 -284138,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0,0.6649162,984 -284145,COc1ccc(C(=O)Nc2cccnc2)cc1C(=O)Nc1cccnc1,0,0.24779959,12501 -284157,CCC(=O)Oc1ccc(C(CC)C(CC)c2ccc(OC(=O)CC)cc2)cc1,0,0.19397876,16318 -284175,Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1,0,0.5076847,3017 -284197,CCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.15289049,19540 -284250,CN=CC1=C(O)CC(C)(C)CC1=O,0,0.16655177,18457 -284268,CC(=O)C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N,0,0.33761832,7825 -284344,Cc1nnc(N)nc1C,0,0.20730382,15384 -284354,Cc1cnnc2c1-c1nonc1CC2,0,0.39982238,5665 -284364,CCOC(=O)c1c(C)cccc1OCC(N)=O,0,0.094265275,22907 -284374,CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.07735731,23393 -284388,CCOC(=O)c1ccc(NC(=O)C(CC)(CC)C(=O)OCC)cc1,0,0.19254555,16446 -284396,COC(=O)c1c(C)[nH]c(C(C)=O)c1C,0,0.30609432,9177 -284413,CCCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O,0,0.511092,2962 -284427,CN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)NC12c1ccccc1,0,0.4707835,3794 -284440,Cn1ncc(N=Cc2ccccc2O)c1C(=O)Nc1ccccc1,0,0.65611565,1066 -284456,COC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C,0,0.43550748,4696 -284504,CCOC(=O)C1=C(C)NC(SCC(=O)O)=NC1c1ccccc1,0,0.103368685,22539 -284515,O=c1c(-c2ccc3c(c2)OCCO3)c(C(F)(F)F)oc2cc(O)cc(O)c12,0,0.685302,829 -284518,CC(=O)Nc1cc2c(cc1Br)OCCO2,0,0.20715372,15393 -284539,O=C1CSC(=Nc2ccc(O)cc2)N1c1ccc(O)cc1,0,0.53569144,2555 -284541,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl,0,0.40494433,5500 -284543,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)c(Cl)c1,0,0.17472962,17848 -284567,Cc1cc(=O)[nH]c(SCC(N)=O)c1C#N,0,0.1323683,20927 -284593,CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.26740918,11306 -284606,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC1,0,0.1702347,18186 -284622,CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.14404914,20145 -284625,CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,0,0.24369608,12762 -284638,Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.37534052,6435 -284664,COC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1,0,0.21558905,14767 -284676,CCN(CC)CCN=CC1=C(O)CNC1=O,0,0.22809143,13823 -284710,O=C(O)Cc1cc2c(s1)CCCCC2,0,0.20883659,15254 -284727,COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl,0,0.34603298,7491 -284735,N#CC(C#SN)=C1CCCCC1,0,0.28927445,10052 -284763,CCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2229735,14213 -284784,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1,0,0.28309363,10401 -284802,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.3152952,8764 -284805,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=CN(CC)CC,0,0.61497027,1484 -284846,CN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.29384327,9800 -284851,Cc1cc(Cn2ccnc2)c(C)cc1Cn1ccnc1,0,0.34117565,7695 -284856,CCCCCc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.2933961,9820 -284861,CC1(C)NC(=O)NC2(C)NC(=O)NC(C)(C)C12,0,0.3184675,8638 -284875,COc1ccc2cnn(-c3ccccc3C)c(=O)c2c1OC,0,0.5143962,2902 -284878,C/C(N)=C(\C#N)C(=O)NCCc1ccccn1,0,0.26539862,11425 -284909,COc1ccc(C(=O)N/C(N)=N/c2nc3ccccc3o2)cc1,0,0.6436725,1178 -284918,CSc1sc(C(=O)O)c2c1C(=O)CCC2,0,0.15082267,19685 -284944,CCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1,0,0.10028966,22682 -284948,CCOC(=O)CNC(=O)C(CO)NC(=O)OCc1ccccc1,0,0.14698231,19951 -284967,CNC(=O)N(c1ccccc1)c1ccccc1,0,0.32044208,8547 -284969,CC(C)C(C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O,0,0.1905218,16604 -284990,CCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C,0,0.3436278,7591 -285006,COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C,0,0.41088164,5346 -285025,CN(C)c1ccccc1C(=O)c1ccccc1N(C)C,1,0.35109997,7287 -285040,C=C(C)n1c(=O)[nH]c2ccccc21,0,0.236966,13207 -285049,CCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2,0,0.3310957,8094 -285050,OCCOCCOCCn1c2ccccc2c2ccccc21,0,0.31001946,8992 -285058,Oc1ccc(C=Nc2cccc3ncccc23)c(O)c1,0,0.7136532,655 -285074,CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,0,0.31219485,8895 -285084,COC(=O)C(NC(C)=O)(Nc1ccccc1)C(=O)OC,0,0.24455933,12710 -285106,C=CCOC(=O)Nc1ccc(Cl)cc1NC(=O)OCC=C,0,0.27505508,10849 -285116,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O,0,0.3743166,6471 -285127,CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)CC)C(F)(F)F,0,0.14388555,20155 -285131,CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1,0,0.6042421,1604 -285136,CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1,0,0.4900332,3370 -285145,CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,0,0.39592272,5786 -285154,C=CCc1cccc(/C=N/c2ncn[nH]2)c1O,0,0.3412242,7692 -285172,O=C(Cc1c(O)c2ccccc2[nH]c1=O)NCc1cccc(F)c1,0,0.14329879,20211 -285181,Cc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1,0,0.24379201,12760 -285195,Cc1ccc2[nH]c(-c3cccc(N)c3)cc2c1,0,0.62352294,1399 -285212,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)C1,0,0.18748236,16867 -285237,COc1ccc(C(=O)NCCCCCC(=O)O)cc1OC,0,0.11045592,22189 -285241,CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C,0,0.92979336,42 -285249,COc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.1254628,21368 -285264,O=C1CC(c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1O,0,0.44832328,4331 -285289,CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)CO1,0,0.53370476,2579 -285332,CC(NC(=O)Nc1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.1711246,18127 -285345,COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F,0,0.25469416,12036 -285349,COc1cc(C(=O)NCC(=O)n2nc(C)cc2C)cc(OC)c1OC,0,0.34430403,7561 -285386,CCCCc1c(O)nc2n(c1=O)CCS2,0,0.16924846,18247 -285417,CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,0,0.41478884,5226 -285429,O=C(O)Cc1ccc2[nH]c3ccc(CC(=O)O)cc3c2c1,0,0.3091491,9037 -285432,C/C(NCCN(C)C)=C(/C#N)C(N)=O,0,0.28964767,10026 -285455,CCC(=NC(CC)CO)C1=C(O)CC(C)(C)CC1=O,0,0.1458057,20027 -285474,Cc1sc2ncnc(N[C@@H](CCC(=O)O)C(=O)O)c2c1C,0,0.20455514,15567 -285494,CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1,0,0.24845274,12451 -285502,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.68937904,805 -285504,C/C(Nc1cccc(F)c1)=C(/C#N)C(N)=O,0,0.33426508,7964 -285506,CCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.32605338,8303 -285509,COc1ccc2[nH]cc(C(=O)CN3CCN(C4CCCCC4)CC3)c2c1,0,0.11143162,22137 -285538,CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1,0,0.40425563,5512 -285541,Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccccc1,0,0.6778015,895 -285562,COC(=O)Cc1n[nH]c(=S)[nH]c1=O,0,0.14096582,20375 -285576,CCn1c2ccccc2c2cc(N)ccc21,0,0.5673342,2066 -285580,COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3F)C21,0,0.7686006,386 -285590,CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,0,0.6269606,1354 -285626,CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,1,0.89152485,85 -285638,CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.24624108,12603 -285649,Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C,0,0.26250798,11583 -285656,COC(=O)c1cc(=O)n2c(-c3ccc(OC)cc3)csc2n1,0,0.44272536,4502 -285676,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2Cc1ccccc1Cl,0,0.25312516,12136 -285678,CCCC(=O)C1C(=O)NC(=O)NC1=O,0,0.19438127,16298 -285684,CC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1,0,0.112910844,22051 -285704,COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1,0,0.4887484,3399 -285718,CCc1nnc(NC(=O)c2ccncc2)s1,0,0.22231841,14264 -285730,Fc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1,0,0.5181663,2822 -285740,CCOC(=O)c1c(C)n(COCCO)c2ccc(O)cc12,0,0.2936052,9813 -285755,COc1ccc2c(c1OC)C(=O)OC2c1c(O)nc(SC)n(-c2ccccc2)c1=O,0,0.44637322,4385 -285761,O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1,0,0.59794325,1694 -285780,CCCn1c(=N)n(CCOc2ccc(OC)cc2)c2ccccc21,0,0.35915574,7008 -285799,COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12,1,0.9687533,9 -285828,CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O,0,0.24258234,12834 -285863,CCOC(=O)CSc1nc(N)c(C(=O)Nc2ccc(N(C)C)cc2)s1,0,0.2576999,11856 -285865,O=C(NCCN1CCOCC1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2,0,0.13270587,20897 -285898,Cc1cc(O)ccc1-c1cnc2ccccc2n1,0,0.5917688,1770 -285902,Fc1cc2nc(-c3ccncc3)[nH]c2cc1F,0,0.52379715,2729 -285904,COc1ccc2c(c1)c(C(O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)c(C)n2C,0,0.4512378,4281 -285908,O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1,0,0.3340942,7972 -285916,COc1cccc(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c1,0,0.1756636,17767 -285917,COC(=O)/C=c1/sc2n(c1=O)CCN=2,0,0.25706136,11895 -285939,CC(C(N)=O)N1CC(c2ccc(Cl)cc2)CC1=O,0,0.23588069,13292 -285942,CCCCCOc1ccc(C(=O)NC(CCC)C(=O)O)cc1,0,0.15640949,19287 -285948,CCCCOc1cccc(-c2nnc(N)s2)c1,0,0.28455022,10327 -285950,c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1,0,0.48494872,3484 -285958,OC1(c2ccc(Br)cc2)CCNCC1,0,0.35421866,7168 -285964,CCSc1nnc(NC(=O)NCC(F)(F)F)s1,0,0.20688693,15406 -285974,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.2696249,11169 -285987,CCSc1nnc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)s1,0,0.20372416,15616 -286025,Cc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0,0.4646396,3940 -286039,Cc1cc(C(=O)OCCO)c(C#N)c(N)n1,0,0.4205765,5077 -286118,CCCCP(=O)(O)CCC(=O)O,0,0.18728533,16882 -286121,Nc1nnc(CC(=O)NCc2ccccc2)s1,0,0.17627798,17726 -286160,Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)c1,0,0.1782933,17560 -286177,COC(=O)CCP(=O)(O)Cc1ccccc1CP(=O)(O)CCC(=O)OC,0,0.16784212,18350 -286179,COc1ccc(N2CCN(CC(O)c3c[nH]c4ccc(OC)cc34)CC2C)cc1,0,0.54036975,2468 -286181,COc1ccccc1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,1,0.5940524,1735 -286193,CCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1,0,0.69064707,796 -286208,COc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23320913,13485 -286216,COc1ccc(CSc2nnc(C)n2N)cc1Br,0,0.18983814,16658 -286220,COC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.21499531,14811 -286221,C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12,0,0.30463147,9249 -286223,C=CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21,0,0.47934926,3594 -286225,O=C(Cc1ccccc1)N[C@H](c1ccccc1)P(=O)(O)CO,0,0.15659378,19273 -286265,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.275293,10834 -286305,CC(C)CNC(=O)NC1C(NC(=O)NCC(C)C)N(C)C(=O)N1C,0,0.1001576,22685 -286311,C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C,0,0.32518423,8344 -286312,Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,0,0.6734007,926 -286318,CCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N,0,0.3489485,7361 -286324,O=S(=O)(NCc1cccnc1)c1cc(Cl)ccc1Cl,0,0.2643553,11488 -286328,Oc1ccccc1C1=Nc2ncnn2C(c2ccccc2)C1,0,0.6461217,1159 -286333,Cc1ccc2c(C(=O)CN3CCN(C4CCCCC4)CC3)c(C)[nH]c2c1,0,0.17191982,18061 -286358,CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.47803512,3630 -286378,C=CCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.100399,22680 -286421,COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC,0,0.6383652,1235 -286442,O=C(O)c1cc2sccc2s1,0,0.1505563,19699 -286460,CCOC(=O)c1cc(=O)cc(C(=O)OCC)o1,0,0.18364641,17159 -286468,COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2,0,0.45419478,4190 -286491,COC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C,0,0.16514447,18552 -286505,COC(=O)c1ccc(CN(C(C)=O)c2ccccc2)o1,0,0.13498603,20764 -286522,CCCc1[nH]nc2c1C(c1cc(OC)ccc1F)C(C#N)=C(N)O2,0,0.47050843,3804 -286546,CC(C)N=C(NC#N)SCc1ccc(F)cc1,0,0.34283453,7629 -286554,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.16045313,18967 -286573,CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1,0,0.56691235,2074 -286579,Cc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1,0,0.32679585,8275 -286586,CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1,0,0.66983396,958 -286598,CC(=O)Oc1ccccc1C1OC(=O)c2ccccc2N1C(C)=O,0,0.43753064,4634 -286623,CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21,0,0.31777292,8666 -286626,COc1cc(C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.4447639,4433 -286633,CCOc1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1,0,0.28894463,10075 -286645,C=C(c1ccc(O)cc1)c1ccc(O)cc1,0,0.45468622,4178 -286649,CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1,0,0.16196033,18835 -286657,CN(C)C=Nc1nonc1N,0,0.27189952,11033 -286664,Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,0,0.26832792,11249 -286667,S=c1[nH]nc(-c2ccco2)n1Cc1ccccc1,0,0.22623897,13972 -286671,CCOC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.21668366,14681 -286681,Cc1nc2sc(C#N)c(N)c2c2c1CCCC2,0,0.75909543,438 -286687,CCCOc1ccc(C(C)=O)cc1CSCCC#N,0,0.14750464,19915 -286693,Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1,0,0.62990105,1323 -286710,COc1cc(OC)cc(C(=O)N2CCC(N3CCCCCC3)CC2)c1,0,0.2013124,15822 -286716,Cn1cccc1/C=N/n1cnnc1,0,0.19314985,16378 -286721,CCC1CCCCN1C(=O)Nc1cccc(NC(=O)N2CCCCC2CC)c1,0,0.1429984,20232 -286727,COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21,0,0.7113708,672 -286733,COc1cc(OC)cc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)c1,0,0.22789156,13850 -286734,COC(=O)C(NC(C)=O)(Nc1ccc(Br)cn1)C(F)(F)F,0,0.24944282,12379 -286739,O=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1,0,0.4262726,4935 -286748,CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1,0,0.0721721,23505 -286756,COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.3064688,9161 -286760,COc1ccccc1NC(=O)Nc1nnc(C(C)C)s1,0,0.17078666,18148 -286773,CCc1nc2ccccc2n1Cc1ccccc1OC,0,0.41269624,5290 -286783,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24148385,12908 -286816,CC/C(=N\O)c1ccc(OC)c(OC)c1,0,0.2110718,15078 -286844,COC(=O)c1ccccc1NC(=O)CC#N,0,0.1942635,16306 -286860,Cc1nn(CCO)c2c1C(=O)CCC2,0,0.21830826,14569 -286865,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.086283185,23159 -286870,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC3CCCO3)C2c2cc(OC)ccc2OC)cc1,0,0.16366133,18700 -286874,Cc1cc(N(C)C)c(C#N)c(NCc2ccccc2)n1,0,0.6362578,1250 -286881,CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,0,0.18521689,17024 -286887,CC1CN(C2CCN(C(=O)COc3ccccc3)CC2)CC(C)O1,0,0.14918944,19794 -286930,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2CCc1ccccc1,0,0.074126184,23463 -286943,CN(C)CCNC(=O)c1coc(=O)c(Br)c1,0,0.45636806,4128 -286978,COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12,0,0.5632014,2133 -287030,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,0,0.356893,7097 -287061,CCCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O,0,0.13752642,20591 -287064,CCOc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1,0,0.41332754,5273 -287081,O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.47291473,3742 -287104,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl,0,0.20300016,15691 -287129,CN(C)c1oc(-c2cccs2)nc1C#N,0,0.30296442,9341 -287130,CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.32233343,8464 -287146,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1,0,0.18508126,17030 -287152,COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1,0,0.6184994,1447 -287157,Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.07513594,23449 -287164,Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O,0,0.45440653,4186 -287167,CCCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)c1ccccc1OC,0,0.49398997,3291 -287172,N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.29494584,9752 -287188,CC(=O)Nc1coc2ccc(Br)cc12,0,0.27348012,10940 -287218,COc1ccc(Br)cc1C1SCCN1S(C)(=O)=O,0,0.23505645,13357 -287220,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1,0,0.2383772,13098 -287224,CCNC(=O)N(C)c1nncnc1C(=O)NC,0,0.20006247,15896 -287230,O=S(=O)(O)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl,0,0.4629524,3980 -287232,N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccc(F)cc1,0,0.5073445,3025 -287239,CCCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19369423,16336 -287245,O=C(O)CCSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.07441813,23458 -287247,Cn1c(CN2CCOCC2)c(C#N)c2ccccc21,0,0.23740828,13178 -287256,COc1ccccc1C1/C(=C(/O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN(C)C,0,0.182037,17283 -287283,Oc1ccccc1CNn1cnnc1,0,0.22258107,14249 -287290,CCCCNC(=O)Nc1cnn(CC)c1C(N)=O,0,0.13449007,20807 -287292,Fc1cccc(F)c1CN1CCN(Cc2c(F)cccc2F)CC1,0,0.4364406,4669 -287305,O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Cl)cc1,0,0.25069547,12292 -287316,COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1OC,0,0.53328466,2591 -287350,N#Cc1nc(COc2ccccc2)oc1N1CCCC1,0,0.17234941,18026 -287353,CCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21,0,0.64856666,1140 -287390,CC(=O)NC(=O)Nc1sc(=S)n(C)c1C,0,0.22790557,13845 -287397,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.081277914,23303 -287400,CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1,0,0.2579532,11843 -287428,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.08704562,23140 -287452,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.2652857,11432 -287467,CCC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1,0,0.22280565,14233 -287477,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-],0,0.25065982,12295 -287492,O=C(O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.035138793,23761 -287498,CCOC(=O)c1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1,0,0.23187087,13562 -287503,CCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(OCC)cc2)S1,0,0.32877907,8188 -287504,CCCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.51820606,2820 -287511,COc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.42666212,4926 -287522,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccccc2nc1N1CCCCC1,0,0.6437887,1176 -287527,O=S(=O)(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1cccs1,0,0.1831319,17188 -287581,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(OC(C)=O)c(OC)c1,0,0.12781209,21240 -287588,C=CCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.16201419,18827 -287604,Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,0,0.3271989,8256 -287615,CCN(CC)c1nc(-c2cccc(OC)c2O)nc2ccccc12,0,0.6954571,767 -287622,CCCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1,0,0.1642892,18632 -287633,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.2199007,14454 -287648,Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccncc3)cc2)c1,0,0.1102812,22202 -287651,CCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.14983259,19753 -287654,COc1ccc2nc(/N=C(\N)NC(=O)C(C)(C)C)nc(C)c2c1,0,0.6115981,1529 -287668,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1,0,0.22165033,14314 -287671,COc1cc(C(=O)OCCN2CCOCC2)ccc1O,0,0.19873738,15984 -287686,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC,0,0.48852095,3407 -287693,O=C(O)CCCCCN1C(=O)CCC1=O,0,0.14769289,19896 -287697,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1,0,0.456176,4137 -287707,COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12,1,0.9504025,23 -287721,CNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.22786452,13852 -287722,CCOc1ccc(C2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC,0,0.16644563,18463 -287727,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,0,0.45138794,4279 -287734,c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,0,0.7806718,342 -287737,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccn1,0,0.24085844,12945 -287757,Cc1cccc(C)c1N1C(=O)CC(N(O)c2ccccc2)C1=O,0,0.34825888,7406 -287764,COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)ccc1O,0,0.22262189,14245 -287769,COc1ccc(C2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN(C)C)cc1,0,0.15929364,19048 -287779,NC(=O)CC(O)c1cccc(Cl)c1,0,0.16698429,18423 -287787,CCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.30311054,9331 -287790,CCCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,0,0.398814,5692 -287792,COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.14601478,20012 -287797,COc1ccc(Cl)c(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.24112535,12927 -287806,CCN(CC)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.09776127,22777 -287828,C/C(Nc1ccc(F)cc1)=C(/C#N)C(N)=O,0,0.32960084,8153 -287861,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)c(OC)c(OC)c1,0,0.63174117,1305 -287869,Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3)c(=O)[nH]c2c1,0,0.37230867,6551 -287870,c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.17361198,17943 -287871,CC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)C1,0,0.52752393,2680 -287885,COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1,0,0.30650455,9159 -287906,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12,0,0.32691193,8267 -287925,Cc1ccnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.12426619,21443 -287928,Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O,0,0.53622395,2546 -287932,CC(C)OC(=O)CSc1nnc(-c2ccncc2)n1N,0,0.08467162,23214 -287940,Cc1cccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1C,0,0.20532559,15512 -287945,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)c(Cl)c1)N2,0,0.35569948,7131 -287953,CCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC,0,0.310689,8965 -287956,c1ccc(-c2nnc(OCCN3CCOCC3)c3ccccc23)cc1,0,0.22726989,13895 -287959,C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1,0,0.11720187,21833 -287967,CC(=NCc1cccnc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24294272,12815 -287980,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2cccnc2)cc1,0,0.13958985,20470 -287993,CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1,0,0.17839582,17551 -287996,COc1cccc(CNc2ncc(Br)cc2Br)c1O,0,0.5771983,1951 -288006,COCc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O,0,0.087435074,23127 -288008,O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.20705472,15397 -288017,CCOc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1,0,0.29526392,9734 -288022,COc1ccccc1-c1nnc2n1N=C(C(C)(C)C)CS2,0,0.47233993,3758 -288066,CCOc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1,1,0.7133712,659 -288075,COc1cc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.5696843,2042 -288079,CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C,0,0.23117134,13599 -288080,CCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.073387824,23477 -288092,CCOc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.26194224,11611 -288141,CCCCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.19591638,16179 -288162,COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1,0,0.24686573,12562 -288188,COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21,0,0.69492203,773 -288223,Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O,0,0.19992764,15901 -288225,O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O,0,0.46081683,4033 -288239,CC(C#N)On1c(SC(C)C#N)nc2ccccc2c1=O,0,0.28080183,10524 -288246,CC1=Nn2c(nnc2-c2ccccc2Cl)SC1,0,0.4097164,5369 -288252,C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.25997663,11717 -288275,Nc1ccccc1N=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.24714696,12547 -288297,Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cnccn1,0,0.09827665,22750 -288300,CCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.10257762,22580 -288305,CCN(CC)CCCN=Cc1c(O)n(CCc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O,0,0.16778587,18354 -288306,O=C(NCCC1=CCCCC1)c1ccc(=O)oc1,0,0.2117266,15030 -288354,C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccn1,1,0.1310652,21024 -288365,CC1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC(C)O1,0,0.16305101,18746 -288369,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(Cl)cc1,0,0.2773394,10718 -288378,O=C1CC(c2ccc(F)cc2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccccc2)CC1,0,0.19140711,16532 -288384,CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.15511698,19391 -288388,COc1ccc(-n2c(O)c(C(C)=NCc3ccco3)c(=O)[nH]c2=O)cc1,0,0.18038042,17411 -288389,CCCCNC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12,1,0.873822,114 -288405,COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1,0,0.43288025,4769 -288412,CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.18327616,17182 -288414,C=CCn1c(O)c(C(CC)=NCCCO)c(=O)[nH]c1=O,0,0.1876826,16844 -288427,CN(C)CCCNCCCCNC(=O)/C=N/O,0,0.43610373,4675 -288440,CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1945955,16283 -288470,CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21,0,0.41473928,5231 -288475,CC(=NCc1ccco1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.19724782,16087 -288478,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C,0,0.4299584,4840 -288484,CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1,0,0.18423924,17112 -288497,O=C1C(=O)N(Cc2ccco2)C(c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.19313954,16380 -288510,COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc1,0,0.38902333,5971 -288523,CC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.116574645,21869 -288530,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3ccncc3)C2C1=O,0,0.28156415,10482 -288533,CCCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1,0,0.2786985,10643 -288544,CC(C)CC(=O)Nc1nnn(C)n1,0,0.16836268,18311 -288557,CCOC(=O)c1ccccc1N/C=C1\CCCC1=O,0,0.3563179,7111 -288600,Clc1ccccc1CSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.22091879,14372 -288626,Nc1nnnn1/N=C/C=C/c1ccccc1,0,0.3449352,7542 -288655,C=CCn1c(O)c(C(C)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.2991252,9545 -288681,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O,0,0.14340404,20201 -288684,CC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C,0,0.2040855,15587 -288690,CCOC(=O)Oc1ccc2oc(C)c(C(=O)OCCOC)c2c1,0,0.31695822,8706 -288691,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(C)C,0,0.24659078,12580 -288735,Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3,0,0.115043305,21942 -288755,CC(=NCCCn1ccnc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.1095579,22242 -288777,Cn1c(SCc2ccccc2)nnc1-c1cccs1,0,0.20245568,15734 -288782,CCc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2C)cc1,0,0.16222431,18815 -288792,N#CCCSc1ncnc2c1oc1ccccc12,0,0.42941362,4854 -288793,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C,0,0.16144538,18881 -288810,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1,0,0.82614267,201 -288830,N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1,0,0.40029684,5649 -288836,CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.5773075,1947 -288860,Cc1ccc(C(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,0,0.6556106,1070 -288884,CCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.2652128,11440 -288888,COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1,0,0.10891406,22280 -288893,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1,0,0.2550077,12020 -288898,CCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21,0,0.77828354,351 -288939,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCOCC1,0,0.23058367,13648 -288949,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2,0,0.24844559,12452 -288950,COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC,0,0.17584473,17755 -288963,CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)(C)C,0,0.22017816,14435 -288968,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1,0,0.22946477,13723 -288973,C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.2572405,11879 -288982,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1,0,0.12946446,21127 -289023,Cc1cccc2cc(COC(=O)c3ccco3)c(=O)[nH]c12,0,0.2258792,13996 -289029,CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1,0,0.45642084,4126 -289046,C=CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.3986981,5699 -289055,CCc1nnc(NC(=O)CCC(=O)N2CCCC2)s1,0,0.10117753,22641 -289058,CC(C)[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O,0,0.18209201,17276 -289075,COC(=O)[C@H](C)NC(=O)NCc1ccco1,0,0.17903343,17514 -289076,CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2,0,0.32771322,8237 -289099,COc1ccc(CC(=O)OCc2cc3ccc(C)cc3[nH]c2=O)cc1,0,0.33399856,7978 -289102,OCCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1,0,0.33011535,8138 -289119,Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1,0,0.23749693,13167 -289123,COCCOC(=O)c1c(C)oc2ccc(O)c(CN3CCC(C)CC3)c12,0,0.3431557,7616 -289129,CCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2,0,0.43834242,4610 -289141,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCc1cccnc1,0,0.3152182,8770 -289145,COC(=O)[C@H](CCSC)NC(=O)NCc1ccccn1,0,0.14767924,19898 -289200,CC(C)C[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.21976715,14467 -289213,CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C,0,0.4533513,4218 -289230,CCn1nc(NC(=O)c2ccncc2)c2cc3cccc(C)c3nc21,0,0.86358446,132 -289232,CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1CC,0,0.32293218,8436 -289233,CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N,0,0.63395864,1282 -289234,Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccccc1,0,0.314754,8790 -289240,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.3595984,6992 -289246,CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC,0,0.1390617,20504 -289265,CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)O,0,0.17372432,17930 -289270,CC(Oc1ccccc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.22769827,13866 -289327,Cc1cc(C)n(-c2ccc(C(=O)NC(C)C)cc2)n1,0,0.0988861,22724 -289330,CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.48208645,3537 -289332,CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.4162795,5186 -289339,Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1,0,0.3332231,8008 -289355,O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1,0,0.35989052,6983 -289377,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)c(Cl)c1,0,0.19250043,16449 -289400,COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC,0,0.20133302,15820 -289424,CC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O,0,0.1905848,16594 -289428,CCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.4286778,4871 -289445,COc1cccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)c1,0,0.4466816,4373 -289446,CC(C)c1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.3185057,8636 -289455,CCN(CC)CCn1c2ccccc2c2nc(C)sc21,0,0.5959589,1718 -289460,CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.26226857,11591 -289467,CCC(C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.09565093,22856 -289475,CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1C2c1ccccc1,0,0.25194418,12216 -289477,CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.15427521,19445 -289487,COC(=O)[C@H](CCSC)NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.18387131,17139 -289489,COc1cc(NC(=O)C2CCCCN2)ccc1OCC(C)C,0,0.28146908,10488 -289491,CCCCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.1599524,19000 -289502,CCCCCc1c(C)nc(Nc2ccccc2)[nH]c1=O,0,0.312735,8872 -289509,Cc1cccc2cc(COC(=O)c3ccccn3)c(=O)[nH]c12,0,0.30476475,9243 -289515,O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCOCC3)c(O)ccc12,0,0.52826685,2672 -289526,CC(C)CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O,0,0.14865816,19821 -289536,C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21,0,0.6415727,1201 -289558,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)s1,0,0.13489427,20772 -289559,CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccco3)c(=N)c1C2c1ccccc1,0,0.32245046,8460 -289581,Fc1cccc(CSc2ncnc3c2oc2ccccc23)c1,0,0.26759437,11292 -289582,CCCOC(=O)c1ccc(Oc2c(-c3ccc(OC)cc3O)n[nH]c2C)cc1,0,0.68418294,839 -289585,CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1,0,0.53319895,2594 -289591,CCN(CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O,0,0.30262998,9357 -289608,CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1,0,0.15951943,19025 -289657,COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC,0,0.40383098,5530 -289690,COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1,0,0.4369839,4652 -289696,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1,0,0.10136495,22630 -289723,CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.2521079,12202 -289729,CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N,0,0.5135964,2912 -289735,CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1,0,0.1244616,21432 -289740,CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC2CCCO2)c1=NC(C)=O,0,0.93001163,41 -289748,COc1ccc(CCNc2nc(C)nc3c2oc2ccccc23)cc1OC,0,0.6264623,1362 -289760,COC(=O)[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(C)C,0,0.091084115,23013 -289761,COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.29736957,9632 -289776,Nc1cccc(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1,0,0.5122017,2940 -289779,Cc1cccc2cc(COC(=O)C3CCCO3)c(=O)[nH]c12,0,0.16636714,18474 -289782,CC(C)OC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1,0,0.46974862,3823 -289793,CN1CCN(/C=C2\SC(=S)NC2=O)CC1,0,0.19895577,15964 -289799,COc1ccccc1Nc1ncc(C(C)=O)c(C)n1,0,0.417184,5164 -289838,CC(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0,0.18743587,16873 -289850,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C)CC1,0,0.12660441,21304 -289851,CCSc1nc(C)nc2c1oc1ccccc12,0,0.56820816,2055 -289858,CCNC(=O)CSc1nc2ccccc2c(=O)n1OC,0,0.19218832,16474 -289867,COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.32031596,8553 -289870,Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1,0,0.37646192,6396 -289877,CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC,0,0.07889925,23350 -289881,CC(C)OCCCNc1ncnc2c1[nH]c1ccc(F)cc12,0,0.5031666,3097 -289887,O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccco1,0,0.31276223,8869 -289893,CCC(C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)OC,0,0.1653542,18539 -289894,Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)C1c1ccncc1,0,0.108921565,22279 -289910,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccco1,0,0.17984827,17451 -289916,OCCSc1ncnc2c1oc1ccccc12,0,0.31258085,8877 -289924,CCc1nc2ccccc2n(CC)c1=O,0,0.23933886,13049 -289930,CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1,0,0.3877538,6016 -289942,Cc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1,0,0.5980187,1693 -289959,O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccc(Cl)cc12,0,0.4449753,4424 -289960,CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1,0,0.32996833,8144 -290005,Cc1ccc2[nH]c(=O)c(CN(C)C(=O)c3ccccn3)cc2c1,0,0.33405578,7976 -290024,CC1(C)CC(=O)c2cnc(NCc3ccco3)nc2C1,0,0.21399227,14883 -290063,COc1ccccc1-c1nnc(NC(=O)OCC(C)C)s1,0,0.22524522,14045 -290090,COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.11073121,22174 -290111,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1,0,0.3240811,8388 -290133,COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2cccnc2)cc1,0,0.56678987,2076 -290141,CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12,0,0.62751293,1347 -290142,CCCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21,0,0.7507064,485 -290148,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1,0,0.14203519,20297 -290165,c1ccc2c(CNCCN3CCOCC3)cccc2c1,0,0.32188413,8492 -290177,COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(N)=O)cc1,0,0.08588297,23170 -290180,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.13880551,20515 -290184,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1,0,0.3651014,6793 -290208,O=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1,0,0.5815819,1893 -290221,CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(OC)c1,0,0.20111874,15837 -290246,COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3,0,0.28758177,10155 -290256,CCOCCCN=Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3009947,9433 -290259,C/C(O)=C(/C#N)c1nc2ccccc2[nH]1,0,0.46976823,3822 -290264,O=P(O)(O)COc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.40032127,5646 -290266,Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.556652,2222 -290270,CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1,0,0.48616478,3459 -290277,C=CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1,0,0.14720501,19938 -290287,CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.20371608,15617 -290290,COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1,0,0.18802305,16810 -290296,CC1CCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c2C1,0,0.3930391,5876 -290305,Clc1ccccc1-c1nnc2sc(-c3ccccn3)nn12,0,0.59581375,1719 -290311,Cc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1,0,0.32175145,8495 -290318,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)n1,0,0.31257537,8878 -290323,CC1CC(=O)c2cnc(NCC3CCCO3)nc2C1,0,0.29456475,9769 -290329,O=C(CCc1nc(-c2ccccc2)no1)NCC1CCCO1,0,0.089796275,23058 -290330,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(F)cc2)n1,0,0.41460866,5235 -290337,Cc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1,0,0.2631501,11547 -290340,CCN(CC)C(=O)CSc1nc2ncccc2[nH]1,0,0.08641687,23157 -290351,CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F,0,0.2131288,14940 -290357,O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21,0,0.64116096,1209 -290358,CC(C)(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.25085732,12275 -290415,Cc1cccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1C,0,0.098228596,22754 -290422,CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1,0,0.111922026,22112 -290425,CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O,0,0.25993013,11720 -290429,CCOC(=O)C1CCN(C(C)C(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.32356006,8417 -290434,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1,1,0.8427758,169 -290481,CCCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.23384862,13446 -290482,CCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16776069,18356 -290486,CCN(CC)CCN=Cc1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0,0.11550995,21917 -290510,COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1,0,0.7858951,323 -290551,COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12,0,0.59463936,1731 -290588,C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1,0,0.8215768,212 -290608,Cc1ccc2[nH]cc(C(=O)CN3CCC4(CC3)OCCO4)c2c1,0,0.17229764,18030 -290617,Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1,0,0.83079374,191 -290627,COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O,0,0.49646616,3241 -290628,CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1,0,0.69066983,795 -290629,O=C(Nc1nnc(COc2ccccc2)s1)c1ccco1,0,0.30491215,9240 -290645,COCCOC(=O)CC1=NC(=O)CS1,0,0.054991584,23694 -290654,COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N,0,0.29880637,9563 -290668,COC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)[nH]n2c1=O,0,0.26001942,11715 -290686,CN(C)c1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1,0,0.3804705,6265 -290692,CC(C)c1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.63115436,1311 -290697,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1cc(OC)ccc1OC,0,0.23550138,13327 -290702,FC(F)(F)c1nnc2sc(-c3ccccn3)nn12,0,0.33658665,7861 -290718,Cc1cc(C)c2c(CN3CCN(C/C=C/c4ccccc4)CC3)cc(=O)oc2c1,0,0.57590634,1968 -290724,CCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2,0,0.46863768,3847 -290727,CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1,0,0.49837607,3184 -290731,CCCc1nnc(NC(=O)c2cccc(OC)c2)s1,0,0.3170859,8699 -290735,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccnc1,0,0.59690285,1705 -290756,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.40666723,5446 -290766,CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.5490918,2349 -290804,Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,0,0.41608557,5191 -290817,CC(C)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.3752493,6438 -290835,COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1cccc(O)c1,0,0.34236008,7642 -290843,Cc1ccc2cccc(NC(=O)c3ccc(Br)o3)c2n1,0,0.53099203,2625 -290846,COc1cc2c(cc1OC)CN(C(=O)c1ccccc1C(=O)O)CC2,0,0.15683883,19251 -290854,CCCCn1c(CN2CCN(CCO)CC2)nc2ccccc21,0,0.27408716,10894 -290865,COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O,0,0.51613235,2867 -290869,NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.2456741,12629 -290904,COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,0,0.22475456,14083 -290921,CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC,0,0.4102085,5358 -290932,COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC,0,0.63555926,1261 -290939,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(C)ccc2n1C,0,0.2866432,10204 -290946,Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1,0,0.38908947,5967 -290968,Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.11719869,21834 -290971,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC,0,0.59151316,1771 -290975,COc1ccc(CCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)cc1OC,0,0.36847132,6679 -291016,O=C(CC1SCCNC1=O)Nc1cccc(Cl)c1,0,0.17051062,18169 -291034,Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2,0,0.14145193,20339 -291038,O=P1(Nc2ccccn2)COc2ccccc2OC1,0,0.38046113,6266 -291041,COc1cc(-c2nc3oc4ccccc4c(=O)c3c(=O)n2Cc2ccco2)cc(OC)c1OC,0,0.5318678,2611 -291047,COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1,0,0.3204259,8549 -291050,COC(=O)COc1nsnc1N1CCOCC1,0,0.16757041,18374 -291055,Cc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.46368578,3964 -291090,CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.19010235,16639 -291109,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,0,0.3619103,6910 -291141,CC(=O)Nc1ccc2c(c1)nc(CCN1CCOCC1)n2C,0,0.2776865,10701 -291177,O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)ncc21,0,0.45310763,4229 -291188,COc1cc(CO)cc(Br)c1OCc1cccnc1,0,0.37215912,6554 -291192,Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.21042535,15130 -291199,COc1ccccc1NC(=O)CC1C(=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.12862594,21177 -291227,COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccc2F)cc1,0,0.096769564,22810 -291234,CC(=O)Cn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11179652,22122 -291238,Cc1c2c(nc3nc4ccccc4n13)CC(C)(C)CC2=O,0,0.2885425,10101 -291242,O=c1c2ccccc2oc2nc(-c3ccco3)n(Cc3ccccc3)c(=O)c12,0,0.5516252,2308 -291247,COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCCC3,0,0.44063282,4553 -291249,CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(C)(=O)=O)cc1,0,0.45821008,4078 -291251,CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.2521655,12198 -291256,COc1cccc(CNc2nc3nc(C)cc(C)n3n2)c1,0,0.3896067,5953 -291264,N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1cccc2ccccc12,0,0.51638085,2858 -291265,CCOc1cc(-c2noc(-c3cccnc3)n2)ccc1OC,0,0.2541916,12070 -291280,COCCn1c(C)nc2oc3ccc(Br)cc3c(=O)c2c1=O,0,0.36972904,6642 -291295,CCC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.17290975,17990 -291298,CNC(=O)N(O)C1N(C)C(=O)N(Cc2ccccc2)C1(C)C,0,0.19323285,16372 -291305,CC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1,0,0.07354037,23475 -291340,COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)c1,0,0.45208865,4261 -291346,COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1OC,0,0.7135975,656 -291347,Cc1ccc2c(CN3CCN(CCO)CC3)cc(=O)oc2c1,0,0.29602113,9702 -291375,CCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1,0,0.53007996,2635 -291381,Cc1cc(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)cc1C,0,0.54227006,2444 -291413,CNC(=O)ON(C(=O)NC)C1N(C)C(=S)SC1(C)C,0,0.35493323,7154 -291425,CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.2665021,11344 -291444,CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.56513244,2101 -291455,O=S(=O)(Nc1ccc2c(c1)nc1n2CCOC1)c1ccc(Cl)cc1,0,0.43608713,4678 -291478,Cc1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,0,0.453662,4211 -291484,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c(OC)c1OC,0,0.67755795,898 -291509,CCn1nnc(NC(=O)c2cccnc2)n1,0,0.14566746,20035 -291528,CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1,0,0.059952207,23658 -291534,CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1,0,0.19736409,16077 -291552,CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1,0,0.18494336,17048 -291596,COC(=O)c1ccccc1OP1(=O)COc2ccccc2OC1,0,0.2792871,10611 -291630,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)CC1,0,0.14353618,20193 -291635,CC(=O)c1cnc(N2CCCCC2)nc1C,0,0.23408274,13428 -291638,CCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.17455414,17862 -291643,CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,0,0.35743794,7074 -291654,COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O,0,0.1736765,17935 -291664,O=C(O)CCc1nc(-c2ccccc2Cl)no1,0,0.14167401,20327 -291666,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1,0,0.6219254,1412 -291668,O=S(=O)(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1,0,0.3729017,6525 -291682,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)c(OC)c1,0,0.50351727,3089 -291692,OCCNc1ncnc2c1ncn2Cc1ccccc1,0,0.38624188,6068 -291697,CC1=CC(C)(C)N=C(NC#N)N1,0,0.22492887,14068 -291701,Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(c1ccccc1)C2,0,0.5871304,1827 -291707,CCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1,0,0.35377356,7193 -291721,COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC,0,0.73034805,572 -291731,Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.10149107,22620 -291744,CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccc1,0,0.51567,2877 -291756,COc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1,0,0.31136647,8932 -291770,Cc1ccc(NC2=NC(c3ccc(O)cc3)n3c(nc(C)cc3=O)N2)cc1,0,0.5542247,2270 -291786,COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1,0,0.4523208,4254 -291789,Cc1ccc(-c2noc(CCCC(=O)N3CCOCC3)n2)cc1,0,0.058975704,23670 -291802,C=CCN1CC(c2nc3ccccc3n2Cc2ccccc2)CC1=O,0,0.43749365,4637 -291833,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1,0,0.251504,12234 -291896,COc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1,0,0.30527323,9216 -291933,C=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1OC,0,0.27389094,10909 -291936,COc1cc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC,0,0.7549274,464 -291938,COc1ccccc1C1CC(=O)Oc2cc(O)ccc21,0,0.5550891,2253 -291991,COc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1,0,0.5861199,1834 -292044,Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(O)cc1,0,0.76553965,402 -292068,COc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.15137325,19652 -292079,CCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OC)c3)n2)cc1,0,0.15458252,19421 -292091,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.11188738,22115 -292134,COc1ccc2c(c1)C(O)C(CO)C(C(=O)O)C2,0,0.5989462,1675 -292140,O=C(CC1Sc2ccccc2NC1=O)NNc1cc(Cl)ccc1Cl,0,0.325583,8328 -292148,CC(C)N(C)C1=CC(=O)C(N(C)C(C)C)=CC1=O,0,0.3812037,6234 -292162,O=C1OCCN1N=Cc1ccco1,0,0.17511386,17817 -292164,OC(CN1CCCCC1)c1ccc(Br)cc1,0,0.2890629,10070 -292165,CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1,1,0.5230966,2742 -292187,COc1cccc(C(CCc2cc(OC)c(OC)c(OC)c2)NC(C)=O)c1,0,0.53524566,2558 -292200,CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1,0,0.4357396,4689 -292209,O=C(O)CCCC1(C(=O)O)CCCC1,0,0.14901917,19803 -292225,Cn1cnc2c(SCc3ccccc3)ncnc21,0,0.29407743,9792 -292253,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1CN1CCOCC1,0,0.33926845,7765 -292258,COC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.21372612,14903 -292270,CC(C)Cc1csc(=S)[nH]1,0,0.24481718,12694 -292343,CN1CC(Br)C(=O)NC1=O,0,0.26314998,11548 -292399,CC(O)(Cc1ccccn1)Cc1ccccn1,0,0.29570928,9717 -292406,CC(CCc1ccccn1)C(=O)C(C)CCc1ccccn1,0,0.18444636,17094 -292407,CC(C)(CCc1ccccn1)C(=O)CCCc1ccccn1,0,0.20480832,15547 -292426,NC(=O)C1(Nc2ccc([N+](=O)[O-])cc2)CCCC1,0,0.17073476,18151 -292430,CC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1,0,0.25797033,11842 -292437,O=c1cc(SCc2ccc(Cl)cc2Cl)nc[nH]1,0,0.24230061,12852 -292439,COc1ccc(C(=O)COc2ccc(C(C)=O)cc2OC)cc1OC,0,0.33048528,8118 -292450,CCC1CN1P(=O)(Oc1ccc(Cl)cc1)N1CC1CC,0,0.29771468,9617 -292472,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21,0,0.22154766,14319 -292483,Cc1ccc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.2329983,13497 -292485,COc1cc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC,0,0.33184877,8066 -292501,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C,0,0.31066728,8968 -292511,CC(OC(=O)Nc1cccc(Cl)c1)C(=O)OC1CCCCC1,0,0.19855775,15999 -292537,CCNc1ncnc2c1cnn2C1CCCCO1,0,0.23049293,13653 -292548,CC1CN(C(C)C)C(=S)NC1=O,0,0.21618922,14717 -292579,NCC(=O)NCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.24254733,12839 -292580,NCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.28522733,10291 -292590,CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccccc1OC(F)F,0,0.2088012,15258 -292597,Cc1c(Cl)cccc1NC(=S)C(=C([O-])c1ccc(Cl)s1)[n+]1ccccc1,0,0.29503447,9744 -292633,CC1CN(Cc2ccco2)C(=S)NC1=O,0,0.20470013,15557 -292677,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1,0,0.16683511,18434 -292683,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.28367674,10372 -292711,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O,0,0.20473762,15551 -292727,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.35522744,7146 -292730,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCN1CCOCC1,0,0.29691336,9657 -292736,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.30905876,9040 -292740,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.2898966,10015 -292751,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18067665,17386 -292759,CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)n1,0,0.25388265,12095 -292761,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccc(Cl)cc1,0,0.46201763,4007 -292772,COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1,0,0.4440052,4456 -292839,COc1ccc(Nc2nc(OC)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1,0,0.4806398,3570 -292847,CC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.23121022,13595 -292857,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.52344066,2735 -292863,NC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3,0,0.68013996,876 -292864,COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)nc(OC)n1,0,0.26644158,11348 -292869,CCOc1ccccc1C1CC(=O)NC(SCC(=O)Nc2nccs2)=C1C#N,0,0.646275,1158 -292881,COc1cc(=O)oc(CCC(C)O)c1C,0,0.18687303,16924 -292903,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1,0,0.27213493,11017 -292916,CCCCNC(=O)C(C)N(CCN(C)C)C(=O)CCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.09413825,22913 -292918,CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1,0,0.052013792,23713 -292944,Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccn(Cc3ccccc3)c2)cc1,0,0.44414544,4449 -292950,O=C1c2ccccc2[C@@H]2C[C@@H](O)[C@H](Nc3ccccc3)CCN12,0,0.42980874,4844 -292975,COc1ccc(CC(=O)N[C@@H]2c3ccccc3CC[C@@H]2OCc2ccccc2)cc1,0,0.2658782,11387 -292976,COc1cc2c(cc1OC)[C@@H](NC(=O)Cc1ccc(F)cc1)[C@H](OCc1ccccc1)C2,0,0.28496826,10305 -292982,CCCCCCCCCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1OCc1ccccc1,0,0.18807921,16804 -292987,CCCCCCCCCC(=O)N[C@@H]1c2cc(OC)c(OC)cc2C[C@H]1O,0,0.23633642,13257 -293006,COc1ccc2cc(C[C@@H]3CC[C@@H](CO)O3)ccc2c1,0,0.15846865,19107 -293010,OC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1,0,0.12959763,21118 -293022,CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)N(C)C1C,0,0.3463005,7476 -293026,CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(CC)C1C,0,0.3291696,8178 -293044,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1,0,0.34800965,7415 -293045,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1,0,0.25085276,12276 -293048,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1cccc(OC)c1,0,0.37295067,6524 -293056,CCCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.21385841,14894 -293063,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1CC,0,0.3148528,8788 -293079,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.48890293,3391 -293084,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.42086315,5068 -293091,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.3486366,7380 -293094,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.48426434,3496 -293112,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.1192605,21728 -293116,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.54513025,2399 -293130,CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C,0,0.1429272,20239 -293134,COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC,0,0.21492317,14816 -293136,COc1cccc(-c2nc(CS(=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)c1,0,0.10110104,22645 -293149,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,0,0.2657516,11396 -293152,CCCCN(CC)C(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.17351574,17952 -293154,O=C(Nc1cccc(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.21063572,15114 -293166,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.26895568,11205 -293195,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1,0,0.25309774,12138 -293199,COc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,1,0.5846867,1858 -293203,CCn1c(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(=O)c2ccccc21,0,0.15223573,19578 -293224,COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O,0,0.7874882,315 -293265,COc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC,0,0.16738555,18392 -293292,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.285839,10257 -293304,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.35699898,7092 -293315,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC,0,0.43649346,4668 -293324,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCC24CC5CC(CC(C5)C2)C4)C(=O)N1CC3,0,0.37827075,6342 -293326,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.22085908,14378 -293344,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.091034025,23015 -293357,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.22420755,14125 -293360,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.18181285,17311 -293364,COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCOCC2)cc1,0,0.74545854,513 -293383,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.15869306,19086 -293385,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.21683,14669 -293391,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.30988693,9000 -293396,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.32611644,8301 -293405,Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.2898602,10018 -293419,CCN([C@H](CO)CC(C)C)S(=O)(=O)c1ccccc1,0,0.25627878,11939 -293446,C=CCCN([C@H](CO)Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.30871797,9056 -293459,Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1,0,0.22176756,14310 -293462,COc1ccccc1CNCCS(=O)(=O)NN1CCOCC1,0,0.11122572,22147 -293482,COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)c(OC)c1,0,0.18278226,17218 -293483,COc1ccccc1CNS(=O)(=O)c1ccc(N2CCCC2)cc1Br,0,0.23835495,13101 -293491,C[C@@H](c1ccccc1)N1C[C@H]2CCCN2c2cc(Br)ccc2S1(=O)=O,1,0.5305625,2631 -293548,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N,1,0.9760695,2 -293567,Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c2ccccc2)cc1,0,0.4348864,4718 -293577,CCOC(=O)c1ccc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(C)(C)CC3=O)CC2)cc1,0,0.085605145,23178 -293579,Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccc(Cl)cc1,0,0.6783557,890 -293606,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(OCC)c1,0,0.6375099,1239 -293618,CSCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.08287358,23265 -293678,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(F)cc1,0,0.23094882,13616 -293702,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)cc1,0,0.17106396,18132 -293705,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Br)cc4)CC3)n2)cc1,0,0.1776556,17613 -293710,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1,0,0.13282731,20888 -293741,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2Cl)cc1,1,0.89732146,78 -293756,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.6157596,1474 -293758,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.6319921,1302 -293765,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,1,0.44295633,4494 -293786,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.5440936,2414 -293798,Nc1ccc2ccccc2c1N=Nc1ccccc1,0,0.6738607,919 -293814,CC1CC2(C)C(=CC1=O)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0,0.29766425,9621 -293845,CN(C)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,0,0.37741384,6363 -293848,COc1ccc(-c2nnc(N)s2)cc1OC,0,0.4076907,5422 -293875,O=C(O)CSc1nc2ccc(Br)cc2[nH]1,0,0.059399538,23665 -293888,CC1(C)NC(=S)NC1=S,0,0.25616062,11946 -293912,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,0,0.2142226,14867 -293927,CCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)SCc1ccccc1,0,0.27514848,10844 -293944,O=C1OC(c2ccc(O)cc2)(c2ccccc2O)c2ccccc21,0,0.79289675,297 -293947,CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12,0,0.12694259,21287 -293948,CC(C)Cn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.23615314,13273 -293968,O=C(CSCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1,0,0.4450801,4422 -293998,CC(=O)NC1=C(N2CC2C)C(=O)C(NC(C)=O)=C(N2CC2C)C1=O,0,0.3301381,8137 -294019,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1,0,0.38065195,6256 -294031,CC1CCCC(CC(N)=O)CC1,0,0.14997661,19741 -294038,CN(C)c1nc2c(cnn2C)c(=O)[nH]1,0,0.2971757,9645 -294040,CCNc1nc(C)nc2c1cnn2C,0,0.36839113,6682 -294074,CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(C)(O)CC12C,0,0.15757357,19187 -294081,OCC(O)C(O)C(O)c1cnn(-c2ccccc2)n1,0,0.1911676,16548 -294090,CNC(=O)Oc1ccccc1C1CCCCC1,0,0.25849676,11814 -294096,CC(C)CNc1ncnc2[nH]ncc12,0,0.30800855,9090 -294104,CC1CCCC(O)(C(C(=O)O)c2ccccc2)C1,0,0.057697564,23674 -294109,COc1ccc2nc3ccccc3[n+]([O-])c2c1,0,0.6532508,1095 -294111,Cn1c(=O)c2[nH]c(CN3CCCCC3)nc2n(C)c1=O,0,0.13200974,20958 -294115,O=C(NCc1cccs1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F,0,0.12472639,21410 -294118,O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1,0,0.11991267,21688 -294119,CCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C,0,0.44655952,4378 -294132,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.094638295,22897 -294134,CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(Cl)cc1Cl,0,0.1642455,18638 -294145,O=C(O)c1ccccc1CC(CCc1ccccc1)C(=O)O,0,0.09544291,22868 -294150,CCCCN1C(=O)CC(SC2CC(=O)N(CCCC)C2=O)C1=O,0,0.13105416,21028 -294155,CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.20189244,15774 -294156,O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc3c(c2)OCO3)cc1,0,0.2016678,15794 -294160,CC(Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2403818,12978 -294236,Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCO)cc(=O)oc2c1,0,0.2656407,11407 -294279,CCC1([N+](=O)[O-])COC(c2ccc(C)cc2)OC1,0,0.2892174,10059 -294287,CC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O,0,0.48500896,3482 -294306,O=C1C(O)CCN1C1CCCCC1,0,0.25171757,12222 -294312,Clc1ccc(C=Cc2ccccn2)cc1,0,0.7997045,266 -294353,CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C,0,0.103154995,22550 -294369,O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1,1,0.85834444,139 -294400,CCC(Cc1ccccc1)OC(=O)c1ccccc1C(=O)O,0,0.107846856,22324 -294403,OCC(O)C1OC(Oc2ccccc2)C(O)C(O)C1O,0,0.22437724,14109 -294404,O=C1NC(=S)NC1=Cc1ccccc1O,0,0.64043045,1216 -294406,O=[N+]([O-])c1ccc2[nH]c(=S)sc2c1,0,0.47485146,3698 -294416,O=C(Nc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1)c1ccccc1,0,0.368852,6669 -294421,O=C(NCCCOC(=O)c1ccccc1)c1ccccc1,0,0.3374166,7833 -294423,Nc1nc2c(nnn2Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1,0,0.18997328,16646 -294447,O=Nc1c(O)[nH]c2ccc(Cl)c(Cl)c12,0,0.4806887,3567 -294453,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.18971993,16666 -294456,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C(C)C)cc1,0,0.44810376,4336 -294465,N#CC(CCc1ccccc1[N+](=O)[O-])(CCc1ccccc1[N+](=O)[O-])C(N)=O,0,0.44084808,4546 -294487,Nc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O,0,0.78782827,313 -294493,O=[N+]([O-])c1csc2ccccc12,0,0.348112,7409 -294501,Cc1nc2c(cnn2CCO)c(=O)[nH]1,0,0.13243091,20922 -294508,Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1,1,0.67453057,915 -294509,O=C(CC1Sc2ccccc2NC1=O)NNc1ccc(Cl)cc1Cl,0,0.32008514,8565 -294523,COc1ccc(C=C2SC(=O)NC2=O)cc1OC,0,0.6371381,1243 -294531,COc1ccc(C=CC(=O)C=CC=Cc2ccccc2)cc1,1,0.69894946,743 -294537,O=C1NC(=S)SC1=Cc1ccc(F)cc1,0,0.6185396,1446 -294554,CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl,1,0.7234086,609 -294559,CCC(c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1Cc1ccccc1)N(C)C,0,0.18995684,16649 -294579,Cn1ncc2c(=O)[nH]c(N)nc21,0,0.25541514,11989 -294591,CC(C)Nc1ncnc2[nH]ncc12,0,0.30887723,9045 -294606,CC1CCCN1c1ccnc2cc(Cl)ccc12,0,0.43308732,4759 -294613,NC(=O)NC1(C(=O)O)CCCC1,0,0.22279651,14236 -294623,COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12,0,0.1848527,17059 -294646,O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.3257169,8323 -294665,COc1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.31423196,8809 -294699,Cn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1,0,0.15152694,19637 -294729,CCOC(=O)CC1=CCc2c1ccc(OC)c2OC,0,0.37198198,6562 -294736,O=C(C=Cc1ccccc1)N1CCCCC1,0,0.48815057,3418 -294752,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC21C,0,0.2871844,10176 -294753,CCCCN(CCCC)c1nn[nH]n1,0,0.20412277,15584 -294759,CSCCC(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C,0,0.18190977,17298 -294807,CCOC(=O)c1cc2c(cn1)[C@H](CCO)NC2,0,0.20274712,15710 -294809,C[C@@H]1CN[C@@H](CCO)/C1=C\c1ccccc1,0,0.26461634,11475 -294814,CCOC(=O)c1cc2c(c(CCO)n1)[C@@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.135532,20734 -294845,CC(C)(C)S(=O)N1Cc2ccc(CO)cc2[C@H]1CCO,0,0.18503217,17040 -294847,C[C@H]1CN(S(=O)C(C)(C)C)[C@H](CCO)/C1=C\c1ccccc1,0,0.11662884,21867 -294852,C[C@@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\CCO,0,0.12070723,21643 -294855,CC(C)(C)S(=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO,0,0.17961873,17473 -294868,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1,0,0.44889697,4319 -294873,Nc1ccc2c(c1)Cc1cc(Cl)c(Cl)cc1-2,0,0.77312744,375 -294877,Nc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-],0,0.49719352,3215 -294885,COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,1,0.64126074,1208 -294897,CC(=O)OCC(=O)C1(O)CCC2C3CCC4C(OC(C)=O)C(=O)CCC4(C)C3C(=O)CC21C,0,0.16191953,18841 -294905,Oc1ccccc1C=NN1CCCCCC1,0,0.27986252,10575 -294945,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(O)CC12C,0,0.14395334,20149 -294948,CCOC(=O)C1C(=O)NC(C(=O)OCC)(C(=O)OCC)C1CC,0,0.16774665,18359 -294960,CCC1(CC(C)C)SC(N)=NC1=O,0,0.26762354,11291 -294994,CN(C)P(=O)(N(C)C)N1CC1,0,0.268973,11203 -295000,Cc1ccc(O)c(CN(C)Cc2cc(C)ccc2O)c1,0,0.5065434,3035 -295015,CC(=O)Nc1ccc(CCCCc2ccc(NC(C)=O)cc2)cc1,0,0.18644187,16955 -295035,OC(COc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.2265176,13942 -295063,CN(C)c1cc2c3ccccc3n(C)c2cc1N,0,0.72290796,610 -295066,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl,0,0.5761105,1966 -295070,O=C(NNC(=O)c1cccc2ccccc12)c1cccc(Br)c1,0,0.4518651,4267 -295072,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Br)cc1,0,0.4680143,3860 -295074,O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1,0,0.42058304,5076 -295077,CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1,1,0.33915725,7769 -295106,COc1cccc(C(=O)NNC(=O)c2cccc3ccccc23)c1,0,0.48531896,3475 -295119,CC(=O)Nc1cc2c(c(Cl)c1Cl)-c1ccccc1C2=O,0,0.83086693,190 -295132,N#Cc1ccc(NC(=O)NN2CCCCCC2)cc1,0,0.23772964,13148 -295141,Nc1ccc(CSc2ccccc2)cc1,0,0.3177339,8671 -295146,O=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)c(O)c1,0,0.12855524,21184 -295157,COc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1,0,0.5922065,1763 -295163,CCOC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=O,0,0.69797856,749 -295178,C=C(C)C(=O)N1CCN(C(=O)C(=C)C)c2ccccc21,0,0.16385572,18674 -295179,O=C(CCCCn1ccc(=O)[nH]c1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.07715616,23396 -295193,CCOC(=O)C(=O)Cc1cccnn1,0,0.1517774,19615 -295221,COc1ccn(C2CCCCO2)c(=O)n1,0,0.23068018,13637 -295248,O=[N+]([O-])c1cc(F)cc(F)c1Nc1ccc(F)cc1,0,0.48260614,3528 -295263,c1ccc(CNC2CN3CCC2CC3)cc1,0,0.19224197,16469 -295267,NC(=O)C1C2C=CC(C2)C1c1ccccc1,0,0.22398363,14143 -295272,CC(=O)Nc1c(Cl)c2c(c(Cl)c1Br)-c1ccc(Cl)cc1C2,0,0.7998871,263 -295274,O=C(O)c1cccc2c1Cc1cc(Cl)ccc1-2,0,0.21574812,14755 -295289,Cc1ccc(O)c(CN2CCC3CCC(C3)C2)c1,0,0.2735413,10936 -295327,CC(C)(C)OC(=O)N(CCC(=O)O)OCc1ccccc1,0,0.14798301,19875 -295344,Cc1ccc(S(=O)(=O)NOCc2ccccc2)cc1,0,0.26319596,11544 -295367,O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1,0,0.3487565,7370 -295401,NC(=N\N=Cc1ccccc1)/C(N)=N/N=Cc1ccccc1,0,0.48046502,3572 -295408,OCC1(CO)CC2(C1)CC(CO)(CO)C2,0,0.22772625,13864 -295417,Cc1ccccc1Nc1nc(N)nc(C)c1Br,0,0.46477574,3934 -295427,CCCN1CCC(=O)NC1=S,0,0.17707407,17670 -295462,COc1ccc(C=NNC(=O)CCCCC(=O)NN=Cc2ccc(OC)cc2)cc1,0,0.53715444,2524 -295504,CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1,0,0.44866905,4325 -295505,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,0,0.70285743,716 -295513,O=C(NNCc1ccccc1)c1ccccc1,0,0.36745417,6720 -295532,O=[N+]([O-])c1ccccc1C=NNC(=S)NN=Cc1ccccc1[N+](=O)[O-],1,0.87553376,112 -295533,Fc1ccccc1CSc1ncnc2c1ncn2C1CCCO1,0,0.1299716,21099 -295539,Cc1cc(C)c(C(=O)c2cccs2)c(C)c1,0,0.4541817,4191 -295561,Clc1cccc(CSc2ncnc3c2ncn3C2CCCCO2)c1,0,0.21766867,14612 -295568,Oc1ccc(C(=Nc2ccccc2)c2ccccc2)c(O)c1,0,0.529864,2639 -295572,O=C(NN=Cc1ccccc1O)C(=O)NN=Cc1ccccc1O,1,0.9365806,37 -295573,CCOc1ccccc1C=NNC(=O)C(=O)NN=Cc1ccccc1OCC,0,0.555933,2235 -295575,COc1ccccc1C=NNC(=O)C(=O)NN=Cc1ccccc1OC,0,0.6273636,1349 -295607,CCCCCc1ccnc(CC(=O)c2ccc(OC)cc2)c1,0,0.2655742,11415 -295609,Cc1ccc(-c2csc(N)n2)cc1,0,0.35783303,7057 -295628,CCOC(=O)C1C(=O)C(=O)N(Cc2ccccc2)C1C(=O)OCC,0,0.16455384,18602 -295630,CC(O)CNC1c2ccccc2CC1O,0,0.39598882,5782 -295634,CCSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.47579768,3676 -295660,CC(SC(C)C(=O)NN=Cc1ccc(F)cc1)C(=O)NN=Cc1ccc(F)cc1,0,0.5850825,1850 -295685,NC1=NC(=O)C(c2ccccc2)C(=O)N1,0,0.25630844,11938 -295696,CCOc1ccccc1C(O)C1=CC(=O)c2ccccc2C1=O,0,0.8556152,146 -295710,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,0,0.4671175,3875 -295751,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br,0,0.16638592,18468 -295753,Cc1ccc(S(=O)(=O)N2CCC3CC2c2cc(Cl)ccc23)cc1,0,0.44133,4536 -295953,CCOC(=O)C1=CN(Cc2ccccc2)CCC1=O,0,0.36501625,6800 -295964,C=CCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.34505585,7533 -295978,CCCCn1c2c(cc(C(=O)OC)c1=O)C(=O)CCC2,0,0.25817555,11830 -295995,O=C(O)c1cc(=S)nc[nH]1,0,0.13698503,20630 -295998,O=C1c2ccccc2C(=O)N1c1nccs1,0,0.40184048,5593 -296045,O=[N+]([O-])c1ccc2c(c1)CCN2,0,0.33272564,8033 -296050,CCOC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.36625233,6753 -296057,CC(=O)N(c1ccccc1C)c1ccccc1C,0,0.35670298,7102 -296059,Cc1ccc(Nc2c(O)nc[nH]c2=O)cc1C,0,0.49416506,3289 -296084,Cc1cc2nccnc2cc1C,0,0.27640092,10770 -296090,O=[N+]([O-])c1ccc(O)c(C=NNc2ccc(S(=O)(=O)O)cc2)c1,0,0.7962653,281 -296091,CC(=NNC(=O)c1ccncc1)c1ccccc1Cl,0,0.57624054,1962 -296093,CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1Cl,0,0.7014883,725 -296095,CC(=NNC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.608472,1558 -296098,Cc1ccc(S(=O)(=O)NN=Cc2cc(Cl)ccc2O)cc1,0,0.6503235,1128 -296120,CCN(CC)CCOc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.31525868,8769 -296155,Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccccc1,0,0.39588484,5790 -296172,Cc1nc2c(=O)[nH]c(=S)[nH]c2[nH]c1=O,0,0.53223526,2605 -296182,CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12,0,0.36340222,6854 -296188,CC1CN(C(=S)Nc2ccccc2)C(C)CN1C=O,0,0.42494914,4967 -296230,CC(=NO)C1CCC2C3CCC4=CC(=NO)CCC4(C)C3C(O)CC12C,0,0.25906175,11769 -296233,CN(C)c1nc(Cl)nc2c1nc(Cl)n2C1CCCCO1,0,0.66176885,1015 -296261,O=C(O)C1CC(C(=O)O)SS1,0,0.22570704,14006 -296267,O=C(NN=Cc1cccc2ccccc12)C1CC1,0,0.48790878,3424 -296270,O=C(NN=Cc1ccc(F)cc1)C1CC1,0,0.35918644,7006 -296281,OCCN(Cc1ccccc1)Cc1ncccc1O,0,0.2576618,11859 -296290,Cc1ccc(NC2(C#N)CCN(Cc3ccccc3)CC2)cc1,0,0.2714249,11069 -296298,Nc1cc2c(cc1Br)-c1ccc(F)cc1C2O,0,0.7418308,533 -296332,O=[N+]([O-])c1ccc(C=NNc2ccccc2)cc1,0,0.4768588,3658 -296344,Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br,0,0.23008075,13672 -296347,CC1CC2C(C(O)CC3(C)C(O)CCC23)C2(C)CCC(=O)C=C12,0,0.5027694,3104 -296368,O=c1[nH]c(=S)[nH]cc1Oc1ccccc1,0,0.28323033,10396 -296371,Cc1cccc(Oc2ncccc2[N+](=O)[O-])c1C,0,0.5766831,1959 -296407,CC(C)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.11039472,22194 -296409,CC(C)C(NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1)C(=O)O,0,0.16285977,18762 -296433,Nc1ccc(C=C2C=Cc3ccccc32)cc1,0,0.6638573,994 -296447,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21,0,0.21041653,15131 -296473,N#Cc1ccc(C(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.5330848,2596 -296487,Clc1ccc2c(c1)C1CC2CCN1Cc1ccccc1,0,0.38268661,6179 -296496,FC(F)(F)c1ccc(-c2cccc3c2C2CC3CCN2)cc1,0,0.47871074,3615 -296498,O=C(OCc1ccccc1)N1CCC2CC1c1c(-c3ccc(C(F)(F)F)cc3)cccc12,0,0.29459834,9767 -296517,COCC(=O)N1Cc2ccccc2-n2nncc2C1,0,0.22893423,13768 -296537,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C)c1,0,0.22885756,13777 -296555,COC(=O)C1CC2=C(CCCC2=O)NC1=O,0,0.1912635,16543 -296565,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.14028956,20416 -296581,CCOC(=O)CC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OCC,0,0.12688857,21290 -296595,OCC1OC(n2cnc3c(SCc4ccccc4)ncnc32)C(O)C1O,0,0.5507294,2322 -296599,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,0,0.21628748,14707 -296611,CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12,0,0.72007537,625 -296615,COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)c1ccccc1)CC2,1,0.9655176,14 -296656,CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1,1,0.8353892,185 -296677,CN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br,0,0.33462307,7947 -296700,O=[N+]([O-])c1cccc(COc2ccccc2CN2CCOCC2)c1,0,0.16102469,18916 -296758,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.23351565,13463 -296772,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1,0,0.19862814,15993 -296798,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2CC(C)C)cc1,0,0.42175376,5042 -296801,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1,0,0.46498618,3930 -296823,COc1cc2c(c3ccccc13)CCCC2=O,0,0.5990979,1674 -296856,COC(=O)[C@@H](NCc1ccc(B(O)O)cc1)C(C)C,0,0.1376979,20585 -296913,COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1O,1,0.83928245,176 -296971,O=C(O)Cc1cccc(=O)c(O)c1C(=O)O,0,0.09726977,22793 -296977,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,0,0.22394063,14147 -296982,O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21,0,0.6114555,1531 -296984,COc1cc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)cc(OC)c1OC,1,0.8682824,122 -296996,CC12C=CC(=O)C=C1C(F)CC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0,0.1916323,16508 -297005,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)CC(O)C1O,1,0.8982939,77 -297007,CN(C)c1nc(N)c(C#N)c(C#N)c1C#N,0,0.5555937,2247 -297021,COc1cc([N+](=O)[O-])c2nc(C)ccc2c1[N+](=O)[O-],1,0.6634149,998 -297066,Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2C1CC(O)C(CO)O1,1,0.76244605,415 -297081,CC(=O)Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],0,0.2632993,11536 -297090,Nc1c(Cl)ncnc1Nc1ccc(C(=O)O)cc1,0,0.15941589,19036 -297095,CC(=O)c1cccc(OC(=O)c2ccccc2)c1,0,0.25027087,12324 -297146,COc1ccc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC,1,0.9001252,73 -297202,CC(Cc1ccccc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.16245683,18801 -297206,Nc1cc2c(cc1Br)-c1ccccc1C2=NO,0,0.80677754,251 -297208,Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO,0,0.77986985,347 -297259,CCOC(=O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O,0,0.19513668,16246 -297271,Cn1c(=O)[nH]c(=O)c2[nH]c(CO)nc21,0,0.27412888,10889 -297274,O=[N+]([O-])c1nc2ccccc2[nH]1,0,0.34114817,7698 -297307,C=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1,1,0.7940547,292 -297308,C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1,1,0.62559146,1374 -297332,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12,0,0.3126485,8876 -297335,COc1cccc(C=C2SC(=S)NC2=O)c1,0,0.6149751,1483 -297361,COC(=O)/C=C\C(C#N)(C#N)N=Cc1ccc(OC)cc1,1,0.49629334,3245 -297391,CC(=O)Nc1cc2c3ccccc3ccc2c2ccccc12,0,0.7041165,703 -297451,CC(=O)c1ccc(-c2[nH]c3ccccc3c2CCN2C(=O)c3ccccc3C2=O)cc1,0,0.2874099,10162 -297495,CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCCC2CCCC2)CC1,0,0.2188405,14527 -297523,Cc1ccc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1C,0,0.38522476,6105 -297553,COc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.46100292,4029 -297621,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1,0.75825423,445 -297636,O=C1CC(c2ccccc2)Oc2ccccc21,0,0.45399788,4199 -297654,COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)NC3Cc1ccc(O)cc1,0,0.63398194,1280 -297656,COc1cc(O)c(C(C)=O)c2c1C=CC(C)(C)O2,0,0.44274285,4501 -297663,O=c1cc(-c2ccccc2)oc2cccc(O)c12,0,0.5564604,2228 -297693,CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(C)=O)CCC12,0,0.25441033,12052 -297699,COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,0,0.5168608,2847 -297705,CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1,0,0.12815292,21208 -297720,CNc1nc(NC)nc(NNC(=O)c2ccccc2)n1,0,0.3426826,7634 -297721,CCN(CC)c1nc(NNC(=O)c2ccccc2)nc(N(CC)CC)n1,0,0.4806757,3568 -297737,COC1OC(O)C(NC(=O)C(F)(F)F)CC1O,0,0.23191871,13559 -297747,CCOC(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2,0,0.49833205,3186 -297759,COC1OC2COC(c3ccccc3)OC2C(O)C1NC(C)=O,0,0.16458283,18600 -297826,COc1ccc(C(CC(=O)O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.37162668,6576 -297846,O=c1cn[nH]c2ccc(Br)cc12,0,0.3892091,5964 -297864,CC(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0,0.3177536,8668 -297866,CC(=O)Nc1c(Br)cc2c(c1Br)C(=O)c1ccccc1-2,0,0.70914656,681 -297876,O=C(Cc1ccc([N+](=O)[O-])cc1)NCCc1ccc2c(c1)OCO2,0,0.11348473,22022 -297910,CCOC(=O)Nc1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O,0,0.68239945,854 -297954,CC(O)(c1ccccc1)c1ccc2ccccc2n1,0,0.4195806,5109 -297973,COc1ccc(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1OC,0,0.25306016,12141 -297990,O=[N+]([O-])c1cc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc([N+](=O)[O-])c1,0,0.53692293,2530 -298002,O=C(O)c1ccc(C=NN=Cc2ccco2)cc1,0,0.2626004,11580 -298003,Oc1ccc(C=NN=Cc2ccco2)c(O)c1,0,0.46728,3872 -298006,Oc1ccccc1C=NN=CC=Cc1ccccc1,0,0.45858464,4071 -298061,COc1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1O,0,0.77361333,372 -298062,O=[N+]([O-])c1cccc(C=NN=C2c3ccccc3-c3ccccc32)c1,0,0.5494382,2344 -298079,CCCCCC1(C(C)C)C(=O)NC(=S)NC1=O,0,0.18250754,17240 -298105,Nc1c(Br)cc(Br)c2c1-c1ccc([N+](=O)[O-])cc1C2,0,0.7782976,350 -298116,O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr,0,0.512292,2937 -298118,O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1,0,0.17910752,17507 -298130,O=C1CSC(=S)N1N=Cc1ccc(Cl)cc1Cl,0,0.4713541,3783 -298157,O=[N+]([O-])c1ccc(CS(=O)c2ccccc2)cc1,0,0.28071865,10527 -298163,CC(C)c1cc(N=O)cc(C(C)C)c1O,0,0.51138955,2957 -298168,COc1cc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc(OC)c1OC,0,0.67773765,896 -298189,Cc1cc(CCNC=O)c(C)c2c1oc1ccccc12,0,0.37044975,6614 -298198,O=[N+]([O-])c1ccc(Cl)cc1P(=O)(O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.7473955,504 -298207,COC(=O)C[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.20997092,15161 -298209,CCCCN1CC(COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O,0,0.22471762,14085 -298234,Cc1cc(Oc2cccc3c2S(=O)(=O)N(C2CCCC2)CC(COCc2ccccc2)O3)cc(C)c1C,0,0.41533363,5206 -298245,CC(C)CC(CO)NS(=O)(=O)c1cccc(Cl)c1F,0,0.20006274,15895 -298257,COc1ccc(CNCCS(=O)(=O)NCc2ccccc2)cc1,0,0.2352805,13342 -298265,COc1ccc(CNS(=O)(=O)CCNCc2ccccc2OC)cc1,0,0.35943273,6999 -298272,CCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC,0,0.14383894,20160 -298284,Cc1ccccc1C(=O)N1[C@@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O,0,0.31961697,8585 -298288,O=S(=O)(c1ccc(Br)cc1F)N1CC[C@H](O)C1,0,0.31785336,8661 -298295,O=C(Cn1cc(COc2ccccc2[N+](=O)[O-])nn1)c1ccc(O)cc1,0,0.36101362,6940 -298320,CCCCCCCCNCCS(=O)(=O)NCCCCCCCC,0,0.30604845,9179 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/metrics.json deleted file mode 100644 index 490fcaab2a3e19742a00f3d5f4d997e25e5e0366..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:a37311f2744f87123b18b57923bc11c4412d8ea0dd69870c70f0fb9ef5dd1fd2 -size 1558 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/predictions.csv deleted file mode 100644 index 6300fc066d80efef661c99e64d90c0107f8034ec..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_7/predictions.csv +++ /dev/null @@ -1,24171 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -5,Clc1ccccc1-c1nc(-c2ccncc2)no1,0,0.118926644,22126 -20,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0,0.21488786,15314 -22,NC12CC3CC(CC(C3)C1)C2,0,0.33173385,8238 -26,NCCCC(=O)O,0,0.1923773,17075 -40,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.31726652,8934 -58,COc1ccc(C(=O)N2CCCC2=O)cc1,0,0.18516846,17636 -64,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0,0.32709697,8454 -72,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0,0.22891839,14290 -94,O=P1(N(CCCl)CCCl)NCCCO1,0,0.7066245,750 -105,NC(=O)N1c2ccccc2C=Cc2ccccc21,0,0.23386587,13916 -118,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,0,0.44037637,4613 -123,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0,0.54458505,2502 -126,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,0.21776713,15098 -144,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0,0.12662508,21684 -153,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,0,0.6489561,1197 -165,CC(C)c1cccc(C(C)C)c1O,0,0.30603513,9488 -203,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.64345706,1249 -207,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,0,0.17420444,18464 -234,NCCc1cnc[nH]1,0,0.22935957,14258 -240,NCCc1ccc(O)c(O)c1,0,0.30045557,9810 -248,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.35513577,7264 -256,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.36760408,6822 -276,N=c1nc(N2CCCCC2)cc(N)n1O,0,0.25256836,12603 -305,CNCCC(Oc1ccccc1OC)c1ccccc1,0,0.26163015,12055 -312,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.50523645,3225 -325,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.5441184,2509 -338,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.29989564,9841 -340,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.29989564,9842 -357,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0,0.27418306,11301 -376,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.20802133,15814 -386,c1ccc2nc(N3CCNCC3)ccc2c1,0,0.3319767,8223 -393,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,0.23530391,13817 -455,O=C(O)CCCCC1CCSS1,0,0.12511013,21773 -457,O=C(O)CCCCC1CCSS1,0,0.12511013,21774 -463,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.41119644,5388 -473,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0,0.2030118,16222 -474,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0,0.2030118,16223 -499,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.33837494,7934 -523,CCOc1ccc(NC(C)=O)cc1,0,0.30683005,9450 -546,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.115773655,22288 -557,CC(=O)Nc1ccc(O)cc1,0,0.31313834,9149 -567,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0,0.4418723,4585 -591,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.11061746,22540 -604,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.6164991,1538 -608,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0,0.35316694,7337 -609,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0,0.35316694,7338 -638,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.17503199,18407 -640,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.17503199,18408 -647,Clc1ccccc1CN1CCc2sccc2C1,0,0.2899139,10387 -651,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0,0.61319673,1568 -652,COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,0,0.54690224,2472 -694,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.19612354,16778 -715,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0.13506664,21185 -727,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0,0.10054854,22963 -730,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,0,0.49951595,3335 -769,COC(=O)CCC(=O)CN,0,0.20988184,15683 -770,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0,0.3887338,6095 -786,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,0.24416105,13210 -812,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,0,0.47009107,3926 -834,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0,0.21570028,15238 -857,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0.29683167,10030 -861,CC[N+](C)(C)c1cccc(O)c1,0,0.25939596,12192 -867,NNc1nncc2ccccc12,0,0.23789069,13653 -873,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0,0.5415152,2541 -881,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0,0.3521955,7380 -882,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0,0.3521955,7381 -895,NC(=O)CN1CCCC1=O,0,0.1126534,22446 -898,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0,0.30033392,9815 -901,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0,0.3335759,8165 -921,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0,0.43729722,4686 -923,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0,0.24475795,13173 -943,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I,0,0.21486948,15317 -947,NC(N)=NS(=O)(=O)c1ccc(N)cc1,0,0.296089,10060 -962,Nc1ccc(C(=O)NCC(=O)O)cc1,0,0.095791794,23142 -984,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0,0.3800724,6363 -996,C/C=C(C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1,0,0.67300916,993 -997,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.24325484,13276 -1001,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,0,0.24325484,13277 -1006,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1,0,0.27303588,11366 -1036,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.35081783,7433 -1063,C[C@H](N)[C@@H](O)c1ccccc1,0,0.29719105,10001 -1077,C[C@@H](CN(C)C)CN1c2ccccc2CCc2ccccc21,0,0.39301863,5952 -1079,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@H]1C2)OCO4,0,0.5031938,3270 -1083,CC[C@](C)(CN(C)C)OC(=O)c1ccccc1,0,0.27598387,11198 -1084,C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1,0,0.2285257,14325 -1085,CCNC[C@H](O)c1cccc(O)c1,0,0.20598625,15973 -1097,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0,0.20444,16091 -1105,CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C,0,0.32939452,8348 -1114,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0,0.3355964,8068 -1131,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,0,0.5703015,2087 -1144,CNC(C)(C)Cc1ccccc1,0,0.29119462,10329 -1159,Nc1[nH]c(=O)ncc1F,0,0.2818005,10856 -1179,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.31449875,9079 -1210,CC(C)NC[C@H](O)c1cc(O)cc(O)c1,0,0.32036573,8740 -1230,COc1ccc(CN2CCNCC2)c(OC)c1OC,0,0.38822627,6112 -1234,C#CCN(C)[C@@H](C)Cc1ccccc1,0,0.26726955,11715 -1236,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,0,0.24285762,13307 -1251,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0,0.3427405,7769 -1291,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0,0.30751,9418 -1300,CCOC(=O)c1cncn1[C@@H](C)c1ccccc1,0,0.23380338,13920 -1351,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,0,0.25196227,12653 -1366,O=C(OC[C@@H](O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0,0.5702331,2089 -1370,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0,0.14630069,20463 -1372,COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@@H](O)CO)c1I,0,0.072802074,23834 -1373,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C,0,0.3107808,9261 -1416,CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.48842525,3544 -1417,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl,0,0.47861814,3736 -1418,CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0,0.29142347,10316 -1435,NP(N)(=O)NC(=O)c1ccc(F)cc1,0,0.20180435,16328 -1443,CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O,0,0.48247203,3658 -1465,CNC[C@H](O)c1ccc(O)c(O)c1,0,0.29871866,9917 -1479,COc1ccc(O)c(C(C)(C)C)c1,0,0.2833891,10763 -1483,Oc1ccc2ccccc2c1Br,0,0.42148295,5103 -1486,O=C(O)/C=C/c1cnc[nH]1,0,0.40459675,5584 -1506,O=[N+]([O-])c1ccc(O)c2ncccc12,1,0.7869414,345 -1525,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1O,0,0.40392905,5606 -1550,Nc1cc(-c2ccncc2)c[nH]c1=O,0,0.29646516,10045 -1571,NC(N)=N/N=C/c1c(Cl)cccc1Cl,0,0.51136476,3117 -1581,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,0,0.25773603,12315 -1590,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.08214707,23596 -1591,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,0,0.23152944,14097 -1594,O[C@H]1COC2C1OC[C@@H]2O,0,0.36813125,6798 -1602,CSc1nc(-c2ccccc2)nn1C(=O)c1ccco1,0,0.11300484,22425 -1607,N#Cc1c(/N=C/c2ccc(Br)s2)sc2c1CCC2,0,0.42433116,5027 -1609,COc1ccc(OCCSc2nnc(C)n2-c2ccccc2)cc1,0,0.082521915,23589 -1622,Cc1cnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1,0,0.28214183,10832 -1623,Cc1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1-c1ccccc1,0,0.62256503,1462 -1664,Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2\NC(=O)C(C)S2)cc1,0,0.5912569,1820 -1679,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N,0,0.42913583,4916 -1685,COc1ccc(/C=N\NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1,0,0.45218346,4353 -1717,OCCCn1c(-c2ccccc2)n[nH]c1=S,0,0.1582996,19638 -1723,Cc1cnc(Sc2ncccc2[N+](=O)[O-])nc1,0,0.36688602,6854 -1743,CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1,0,0.5146227,3044 -1744,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1Cl,0,0.6919062,860 -1746,Cc1ccc(Cl)cc1NC1=NC(=S)N(C(C)C)C12CCCCC2,0,0.4034858,5623 -1757,Fc1cc(F)cc(-c2oncc2-c2nnnn2-c2ccccc2)c1,0,0.57299864,2044 -1759,NC1=NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,0,0.33745372,7976 -1776,CCOc1ccc(=O)n(-c2ccccc2)n1,0,0.30083632,9787 -1784,Cc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.16242649,19349 -1790,Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)n1,0,0.56433445,2171 -1794,Cc1nn(C)cc1CNC(=O)c1cccc(Br)c1,0,0.19396485,16945 -1815,Cc1occc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.2797358,10993 -1820,COc1ccc(OC)c(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)c1,0,0.22624879,14513 -1824,CCCn1c(NCc2ccccn2)nc2ccccc21,0,0.2809589,10913 -1828,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1)C(C)C,0,0.21007758,15665 -1830,Cc1ccc(C(C)NC(=O)c2ccco2)cc1,0,0.2318206,14075 -1846,COc1ccc2cc(C(=O)NCCO)sc(=O)c2c1OC,0,0.35280538,7348 -1891,Cc1cc(C)nc(NC(=O)CCC2CCCC2)c1,0,0.3356283,8066 -1904,Brc1cccc(Cn2c(-c3cncs3)nc3ccccc32)c1,0,0.37977284,6371 -1929,Cc1ccc(Cn2nc(C)c(NC(=O)C3(C)CC3(Br)Br)c2C)cc1,0,0.32179028,8686 -1932,CC(=O)NC(c1ccc(F)cc1)c1cccnc1,0,0.19753686,16671 -1935,COC(=O)c1cn(-c2ccccc2)c(C)c1C(=O)OC,0,0.31148034,9230 -1941,CCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.081278905,23612 -1950,CCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1,0,0.13731684,21031 -1971,CCCC1CCc2c(sc(NC(=O)OCC)c2C#N)C1,1,0.30173758,9738 -2008,Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2ccccc12,0,0.56846064,2119 -2030,Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c(C)c1,0,0.2638543,11926 -2034,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccco1,0,0.28841102,10464 -2048,CC12CCC(C/C1=N\OC(=O)c1ccc(F)cc1)C2(C)C,0,0.2034742,16184 -2050,CC1CCC2(CC1)NC(CO)(CO)CO2,0,0.19220546,17093 -2061,CC(C)(C)c1ccc(OC(=O)c2cccnc2)cc1,0,0.26439026,11884 -2083,CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.2800748,10971 -2084,COc1ccc(C(=S)N2CCCCCC2)cc1,0,0.25853392,12261 -2094,CC(C)(C)NC(=O)CSC(=Nc1ccccc1F)NC#N,0,0.2594666,12183 -2104,COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.4545461,4297 -2105,Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1Cl,0,0.41184455,5367 -2126,Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2,0,0.5811928,1953 -2137,CCN(CC)C(=O)Cc1ccccc1,0,0.23873292,13597 -2138,OCC1(O)OC[C@@H](O)[C@H]1O,0,0.31357828,9125 -2158,COc1ccc2[nH]cc(CCN)c2c1,0,0.31835774,8867 -2165,COc1ccccc1N=C1SCC(=O)N1c1ccccc1OC,0,0.5235948,2858 -2173,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)cc1OC,0,0.57776153,1990 -2178,CCCCCCNc1cc(C)oc(=O)c1C(C)=O,0,0.23230791,14033 -2183,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)c(C)c1OC,0,0.6442146,1242 -2205,Cc1ccccc1N=Cc1cccc(O)c1O,1,0.7022395,778 -2221,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.09551183,23154 -2224,COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC,0,0.72129565,674 -2241,CCN(CC)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.31866333,8842 -2250,CS(=O)(=O)NCCCNc1c(Cl)cccc1[N+](=O)[O-],0,0.2816829,10866 -2257,Cc1c(NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.26231778,12013 -2271,O=C(O)CCCCCCNS(=O)(=O)c1ccccc1,0,0.17552167,18373 -2274,Cc1cc(=O)c2ccc3ccccc3c2[nH]1,0,0.58633435,1886 -2278,COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.20472328,16067 -2297,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1nccs1,0,0.18564627,17595 -2306,Cc1ccc(CNS(=O)(=O)N(C)C)cc1,0,0.24525225,13142 -2311,CCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O,0,0.18330394,17785 -2318,O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.15416127,19928 -2322,CC(C)(C)N=Cc1cc(-c2ccccc2)sc1O,0,0.76555324,438 -2324,COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCc2ccccc21,0,0.61300874,1572 -2327,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1,0,0.5244647,2841 -2330,CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.13374287,21271 -2336,CCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O,1,0.84729725,148 -2351,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12117321,22002 -2353,C=CCn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.09462452,23191 -2358,Cc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1,0,0.1447382,20570 -2361,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)CC1,0,0.1868656,17491 -2428,CNC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.35708648,7189 -2452,O=C(O)CCn1c2c(c3ccccc31)CCCC2,0,0.19377106,16959 -2453,Cc1nn(CC(=O)O)c(=O)c2ccccc12,0,0.11471775,22340 -2492,CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1,0,0.34318623,7749 -2497,COc1cccc(NC(=O)CSCC(=O)O)c1,0,0.04768767,24121 -2512,CCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1,0,0.14477628,20565 -2546,CCCCOC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.13390757,21259 -2547,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1,0,0.13832588,20956 -2552,Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.48373505,3633 -2566,Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc12,0,0.69925064,804 -2573,O=C(Nc1ccccc1)c1cc2ccccc2o1,0,0.3868706,6154 -2584,Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.13593274,21123 -2623,CCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1,0,0.20748848,15851 -2640,COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1,0,0.8077449,261 -2645,O=C(NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.15904464,19602 -2646,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.27401394,11310 -2649,COc1ccc(NC(=S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,0,0.41437945,5297 -2651,CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.19170862,17138 -2656,COc1ccccc1N1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2CCc2ccccc2)CC1,0,0.49334055,3456 -2721,COC(=O)c1ccccc1NC(=O)CSc1nnnn1C,0,0.13485844,21198 -2728,COc1cccc(NC(=O)C2CCCCC2)c1,0,0.23387954,13913 -2763,CCc1cccc(C)c1N(C(=O)Cn1c(CO)nc2ccccc21)C(C)COC,0,0.37682748,6481 -2786,COc1cccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)c1,0,0.20845361,15785 -2793,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,0,0.4135627,5324 -2796,Cc1ccc(NC(=O)C2CCC(=O)N2)cc1C,0,0.21731463,15124 -2803,Cc1cc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)ccc1Br,0,0.39806804,5788 -2833,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC,0,0.08510324,23501 -2848,CC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.30610588,9486 -2872,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C,0,0.20305185,16217 -2874,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F,0,0.18917614,17329 -2891,CN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,0,0.28753948,10518 -2899,Cc1occc1-c1nnc(SCC(=O)NC2CCCC2)n1-c1ccccc1,0,0.1936571,16974 -2934,Cn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21,0,0.25407106,12510 -2958,CN(Cc1ccccc1)C(=O)COc1ccccc1,0,0.2522167,12634 -2967,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.12504192,21782 -2994,O=C(CSc1nnnn1-c1cccc(F)c1)Nc1nc2ccccc2s1,0,0.2822523,10825 -3019,Cc1cccc(N2CCN(C(c3ccc(N(C)C)cc3)c3nnnn3C(C)(C)C)CC2)c1C,0,0.44490612,4508 -3020,CC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.19825584,16611 -3024,Cc1ccc(C)c(N2CCN(C(c3ccc(N(C)C)cc3)c3nnnn3C(C)(C)C)CC2)c1,0,0.43602398,4724 -3044,COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC,0,0.059991743,24027 -3087,CN(Cc1ccccc1)C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2,0,0.5105438,3129 -3089,CN1C(=O)CC(N2CCN(c3ccccc3)CC2)C1=O,0,0.14992131,20227 -3110,COc1ccc(C(c2nnnn2CC2CCCO2)N2CCC(C(N)=O)CC2)cc1,0,0.12568088,21747 -3114,COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.26953396,11585 -3150,COc1cccc(C(=O)CSc2nc3cccnc3n2C)c1,0,0.33762258,7968 -3152,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccnc1,0,0.19538176,16834 -3168,CCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1,0,0.16303848,19298 -3176,Cc1csc(NC(=O)CSc2nnnn2C)n1,0,0.14386994,20627 -3177,CCC(=O)Nc1cccc2c1C(=O)N(C)C2=O,0,0.24200708,13380 -3208,CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.05867965,24048 -3210,Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1,0,0.35685813,7200 -3248,CCc1cc2cc(C)ccc2nc1SCC(=O)Nc1cc(C)on1,0,0.32819676,8397 -3252,NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.14602478,20485 -3270,O=C(Nc1nnc(-c2ccccc2F)s1)C1CCCO1,0,0.19154845,17158 -3311,COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2ccccc2)C3)cc1,0,0.24371104,13246 -3312,CC(=O)c1cccc(NC(=O)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.19337794,16998 -3321,ClCCSc1nnc(-c2cccnc2)o1,0,0.17536937,18383 -3327,CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1,0,0.20212282,16293 -3340,Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1,0,0.093937665,23214 -3341,Cc1cc(C)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c(C)c1,0,0.16239594,19352 -3342,O=C(OC(C(=O)NCc1cccs1)c1ccccc1F)c1ccco1,0,0.19087017,17208 -3347,COc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(C)c2C)CC1,0,0.47416145,3831 -3366,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3)C2)n1,0,0.23530003,13818 -3396,Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1,0,0.6885894,891 -3405,CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1)C(C)C,0,0.21097067,15595 -3409,CCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.21195814,15519 -3426,CC1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1,0,0.5087576,3156 -3440,CCOc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.23706089,13704 -3445,C=CCC(NCc1ccco1)c1ccc(OC)cc1,0,0.44666898,4478 -3459,Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1,0,0.11048418,22548 -3461,CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N12,0,0.22760238,14400 -3474,CCOC(=O)CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N,0,0.39509648,5887 -3500,CC(=O)Nc1ccc2c(c1)ncn2C,0,0.27137715,11479 -3512,CC1CCCCN1Cc1ccc(N)cc1,0,0.2567234,12364 -3524,CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(F)c2)C1=O,0,0.18933256,17314 -3526,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1,0,0.18322507,17794 -3536,COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.18852746,17371 -3558,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.15105942,20153 -3566,Cc1ccc(C)c(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)c1,0,0.25884604,12229 -3646,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1OC,0,0.21442188,15350 -3655,CCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.29777366,9969 -3666,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.079803914,23662 -3683,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl,0,0.13405019,21249 -3688,Cc1ccc(SC(C)C(=O)Nc2cccnc2)cc1,0,0.16387424,19241 -3706,CCCOc1ccc(CC(=O)NCC2(c3ccccc3)CCOCC2)cc1OC,0,0.29761925,9976 -3713,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2)CC1,0,0.1758008,18345 -3718,N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1,0,0.5714519,2072 -3719,C=CCOc1c(CNc2ncn[nH]2)cccc1OC,0,0.33680058,8011 -3748,Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1,0,0.15523343,19855 -3761,CC(C)CCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.12819391,21596 -3763,COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O,0,0.13726498,21036 -3775,C=CCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.34784093,7562 -3794,COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1,0,0.24482004,13165 -3808,CCN1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.18035604,17995 -3835,Cc1cc(C)n(C(=O)CNc2ccccc2Cl)n1,0,0.28533295,10655 -3865,Cc1ccccc1NC(=O)N1CCCC1C(=O)NCc1cccs1,0,0.057357777,24057 -3867,O=C1c2ccccc2-c2nc3ccccc3n21,0,0.6280829,1406 -3883,O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccc1,0,0.50465435,3237 -3885,c1ccc(OCCSc2nc3ccccc3[nH]2)cc1,0,0.2676824,11692 -3893,COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1,0,0.3598517,7110 -3897,Cc1ccoc1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.22190365,14824 -3908,NS(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)c(Cl)cc1Cl,0,0.50520897,3227 -3910,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.13973674,20870 -3947,Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1,0,0.17130525,18669 -3950,CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O,1,0.8747395,96 -3951,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.16101593,19455 -3956,CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)CC1,0,0.18292797,17811 -3984,CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.27469897,11277 -3989,Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C,0,0.11364871,22398 -3990,CCCCOC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.20535691,16024 -4015,Oc1ccccc1-c1cc(-c2ccco2)[nH]n1,0,0.41921988,5162 -4027,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.16324484,19280 -4031,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.21605368,15212 -4048,CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1,0,0.32214805,8673 -4052,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,1,0.69763374,811 -4071,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.17142223,18659 -4072,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.30250004,9695 -4078,COc1ccc(/C(C)=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.19070287,17218 -4088,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.12929104,21522 -4100,COc1ccc(N(CCC#N)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.41240314,5349 -4107,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1,0,0.24635388,13070 -4109,Cc1ccc(-c2ccc(CCC(=O)O)o2)cc1,0,0.350634,7439 -4137,CCOc1cc(S(=O)(=O)N(CC)CC)c(OCC)cc1-n1cnnn1,0,0.1896365,17295 -4147,COc1ccc(Cl)cc1S(=O)(=O)NCc1cccnc1,0,0.2562892,12391 -4160,Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.208618,15773 -4179,Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1,0,0.21244039,15490 -4285,COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccc2Cl)ccc1-n1cnnn1,0,0.41438076,5296 -4297,CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.23578005,13786 -4312,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,0,0.17912966,18074 -4316,O=C(O)COc1ccc(NC(=O)c2cccs2)cc1,0,0.13591325,21124 -4339,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,0,0.16935565,18802 -4342,Cc1cc(=O)n2[nH]cc(C(=O)O)c2n1,0,0.09188373,23279 -4344,CC(C)(C)c1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.21539026,15265 -4347,CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1,0,0.1726861,18576 -4357,O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1,0,0.1519236,20083 -4358,CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.14921544,20281 -4370,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)N(C)C)nc2n1,0,0.1228936,21902 -4393,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15209866,20074 -4419,COc1cc(Cl)c(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.3872713,6143 -4433,CCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.3347193,8114 -4452,CCN1CCN(S(=O)(=O)c2cc(OC)c(Cl)cc2OC)CC1,0,0.18847227,17374 -4457,CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21328239,15432 -4476,Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1,0,0.6860414,908 -4497,Oc1ccccc1CNc1ccccn1,0,0.31762594,8915 -4508,Cc1cc(=O)n2[nH]c(-c3ccco3)nc2n1,0,0.37898985,6399 -4514,O=C(O)CCC(=O)N1CC=C(c2ccccc2)CC1,0,0.15127364,20138 -4516,CS(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.17969356,18037 -4518,Cc1ccc(S(=O)(=O)N2CCC(O)(c3cccnc3)CC2)cc1,0,0.2089763,15757 -4541,CCc1c(C)nc(Nc2nc(C)c3ccc(OC)cc3n2)[nH]c1=O,0,0.73481554,605 -4542,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.34185722,7798 -4558,COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl,0,0.18701284,17482 -4563,COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl,0,0.24282092,13311 -4566,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.13694775,21069 -4574,COc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1,0,0.14807145,20358 -4581,COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,0,0.20643142,15941 -4586,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1,0,0.1533783,19976 -4606,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1,0,0.12114419,22004 -4609,CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.2254735,14552 -4614,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,0,0.111287594,22517 -4617,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1,0,0.24937296,12842 -4634,O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1,0,0.3013843,9764 -4662,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1OC,0,0.14920455,20283 -4669,O=S(=O)(Nc1cccc2nsnc12)c1ccccc1,0,0.32839262,8389 -4691,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C)cc21,0,0.77086055,416 -4694,CCCC(=O)N(CCc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.48289907,3651 -4702,CCN(CC)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.19239828,17074 -4707,CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19504312,16862 -4719,COC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,0,0.23983179,13524 -4722,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,0,0.06617489,23949 -4724,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,0,0.3136566,9118 -4730,O=S(=O)(N1CCCCC1)N1CCN(c2ccccc2F)CC1,0,0.19726342,16693 -4732,Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)CC2CCCO2)ccc1-n1cnnn1,0,0.298673,9921 -4733,CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(Cl)cc1Cl,0,0.12361478,21864 -4736,CCOc1cc(Cl)c(S(=O)(=O)NCc2ccccn2)cc1Cl,0,0.42524838,5006 -4740,COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1C,0,0.26153,12058 -4748,Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[nH]3)CC2)cc1,0,0.23222412,14040 -4753,Cc1ccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1,0,0.46295187,4105 -4774,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21,0,0.1310309,21420 -4780,COCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.14398833,20615 -4814,CC(C)c1nc2ccc(C(=O)O)cc2[nH]1,0,0.19517258,16852 -4821,CC(C)c1cc(C(=O)O)n(-c2ccccc2)n1,0,0.1326051,21329 -4830,O=P(NS(=O)(=O)c1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.28460735,10692 -4858,CC(C)CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.14367378,20644 -4877,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,0,0.11933344,22104 -4894,Cc1cc(=O)c2cccc(Br)c2[nH]1,0,0.46293274,4106 -4906,CCCCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,1,0.8728189,98 -4913,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1,0,0.21926141,15005 -4916,O=C(O)/C=C/c1ccc2ccccc2n1,0,0.6123054,1579 -4921,COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC,1,0.3544459,7293 -4923,O=S(=O)(Nn1cnnc1)c1ccccc1,0,0.22668976,14469 -4925,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C,0,0.22899248,14283 -4928,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.25193337,12659 -4958,CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,0,0.41934678,5161 -4985,COc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1,0,0.5747391,2023 -4991,CCn1c(-c2ccc(Cl)cc2)n[nH]c1=S,0,0.18926819,17324 -4993,CCOC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.33692598,8006 -4995,Cc1nnc(C)n1/N=C/c1ccc(O)cc1,0,0.2812873,10893 -5003,COc1ccc(-c2cc(=O)[nH][nH]2)cc1,0,0.3157602,9019 -5038,COc1ccc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.1692314,18813 -5055,COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC,0,0.28069067,10929 -5063,COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,0,0.15024026,20204 -5066,COC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1,0,0.20895956,15759 -5073,Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1,0,0.3637189,6942 -5081,Cc1cccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n1,0,0.1542319,19919 -5100,COc1cccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1,0,0.42621082,4987 -5123,COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1,0,0.4662152,4037 -5125,COc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.1341662,21243 -5165,CCOc1ccccc1-c1nc(-c2ccncc2)no1,0,0.10033015,22969 -5177,Cn1nc(CC(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc2c1=O,0,0.31761733,8916 -5210,Cc1ccccc1-c1nc2cc(Cl)ccc2o1,0,0.5616094,2218 -5228,OC1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1,0,0.4832948,3647 -5248,CCCOC(=O)NC1CCS(=O)(=O)C1,0,0.22231542,14803 -5255,CCCCNc1cc(=O)oc2ccccc12,0,0.3479523,7557 -5293,CCNC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.29618874,10054 -5300,CCc1ccc(C(=O)c2cncc(Br)c2)cc1,0,0.28822762,10472 -5307,Cc1ccc2c(N)c(C#N)sc2n1,0,0.6471151,1213 -5323,OCCNC(=S)NC1CCCCC1,0,0.31238762,9185 -5326,COCc1cc(C)nc(NCCO)c1C#N,0,0.4031291,5637 -5338,CCCCCCSc1nsc(N)n1,0,0.2331572,13959 -5351,CCc1ccc2oc(-c3cccc(N)c3)nc2c1,0,0.46874884,3953 -5356,CCN(CC)c1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,1,0.6650376,1066 -5359,CCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC,0,0.09463326,23190 -5362,CCOP(=O)(OCC)C(NC(C)=O)C(Cl)(Cl)Cl,0,0.32551554,8527 -5365,CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCCOC,0,0.1177085,22192 -5403,COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1C,0,0.11986068,22073 -5409,COc1ccc(CC(=O)N2CCCc3ccccc32)cc1,0,0.23253089,14016 -5425,CCn1nc(C)c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C,0,0.27453744,11284 -5434,Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)c(C)c1,0,0.09504162,23174 -5437,CCCCOc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1,0,0.37561068,6536 -5479,CC(NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1,0,0.33370525,8158 -5513,Cc1ccccc1NC1=CC(=O)CC(C)(C)C1,0,0.25501594,12457 -5539,CCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N,0,0.20512174,16040 -5542,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1cccnc1,0,0.22526298,14562 -5577,COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1,0,0.08603646,23472 -5594,CCOC(=O)C(C(C)=O)C(c1ccc(OCCC(C)C)cc1)C(C(C)=O)C(=O)OCC,0,0.26856306,11634 -5607,CCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1,0,0.379408,6387 -5614,CCc1ccccc1NC(=O)CSc1nnc(Cn2nnc3ccccc32)n1C,0,0.15284291,20024 -5629,CCCCc1ccc(-c2ccc(Br)cc2)nc1,0,0.33586875,8054 -5634,COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccs1,0,0.37568524,6531 -5636,Cn1c(NN)nc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.3341733,8136 -5671,Cc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,0,0.25832668,12277 -5712,Cc1cccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c1,0,0.18070452,17960 -5726,Cc1ccc(C(=O)Oc2csc(=S)n2C(=O)c2ccc(C)cc2)cc1,0,0.35321584,7335 -5740,CCN(CC)C(=O)COc1cc(C)c(Cl)c(C)c1,0,0.24289612,13303 -5743,O=C1CC(C2CCCO2)C(=O)N1c1ccccc1,0,0.17211077,18614 -5755,CCOC(=O)c1c(N)sc(-c2ccccc2)c1C,0,0.47461674,3827 -5773,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2,0,0.55329716,2351 -5796,O=C1CC(c2ccccc2)=Nc2ccccc2N1,0,0.55393994,2338 -5800,CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.19275907,17049 -5810,CCOC(=O)/C(C(C)=O)=C1/OC(=O)c2ccccc21,0,0.20688093,15906 -5826,Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N,0,0.6651005,1065 -5845,CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.2873016,10529 -5896,O=C(CCCOc1ccc(Cl)cc1Cl)n1nnc2ccccc21,0,0.3910107,6016 -5916,COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1OC,0,0.45458353,4296 -5925,CCC1CCc2c(sc(N)c2C(N)=O)C1,0,0.2278637,14379 -5949,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1,0,0.13546342,21162 -5954,Cc1ccc(C(=O)N2CCC(C)CC2)cc1C,0,0.2094124,15729 -5966,COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1,0,0.3233043,8624 -5975,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccccc1F,0,0.350453,7450 -5985,Cc1nn(-c2ccc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.41394678,5314 -6026,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1,0,0.29772413,9972 -6033,CNC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.17642564,18306 -6038,Cc1ccc(C(=O)SC2=NCCS2)cc1,0,0.13951929,20887 -6089,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.3929151,5958 -6098,O=C(NCCN1CCOCC1)c1ccc(F)cc1,0,0.17189935,18629 -6101,O=C(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.08317025,23569 -6109,Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C,0,0.20685701,15908 -6112,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1,0,0.38926765,6076 -6116,CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.36994037,6733 -6119,CCCCCC(=O)NC(=S)NNC(=O)CC,0,0.35125703,7415 -6145,CCCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09935026,23003 -6164,CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1OC,0,0.6407044,1285 -6184,CC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,0,0.16901642,18838 -6209,CCOC(=O)c1[nH]c2ccccc2c1N=CN(C)C,0,0.3383651,7935 -6217,COc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1,0,0.29491636,10114 -6222,O=C(CSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1)Nc1ccccc1,0,0.121088915,22007 -6230,CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1C,0,0.43602094,4725 -6330,CCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.49488565,3420 -6332,CCCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.29558098,10081 -6350,NC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18545449,17609 -6355,CCN(CC)c1ncnc2c1[nH]c1ccccc12,0,0.62038785,1490 -6377,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NC(C)(C)C,0,0.31641674,8982 -6391,Cc1cccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)c1,0,0.24548146,13124 -6404,CCCCS(=O)Cc1ccccc1,0,0.28464288,10689 -6414,CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc(OC)cc2)c(C#N)c1C,0,0.3747748,6556 -6430,Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1-c1ccccc1,0,0.72361124,663 -6436,COCC(O)CSc1c([N+](=O)[O-])nc(C)n1Cc1ccc(OC)c([N+](=O)[O-])c1,0,0.25516275,12452 -6438,C=CCNc1nc(NC(C)(C)CO)nc(OC)n1,0,0.22163485,14846 -6493,Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1,0,0.35465312,7283 -6512,C=CCNC(=S)NNC(=O)c1ccc(OCCC)cc1,0,0.5070242,3184 -6533,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1,0,0.38346633,6257 -6584,COc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1,0,0.42591912,4994 -6600,Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.16052406,19486 -6623,CCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.4254569,5001 -6625,CCC(C)N=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.24936005,12844 -6642,Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.5124087,3098 -6647,CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34,1,0.6986085,807 -6649,CCOc1ccc(NC(=O)c2cnccn2)cc1,0,0.3418797,7797 -6661,O=C(NCCCCNC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1,0,0.32730076,8443 -6670,COc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.2584803,12265 -6699,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.09416584,23203 -6700,Cc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1,0,0.46449167,4072 -6707,c1ccc2oc(-c3ccc4nc[nH]c4c3)nc2c1,0,0.5879321,1862 -6710,CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccc2)cc1,0,0.1790581,18086 -6727,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)n1,0,0.27562174,11228 -6748,Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2)o1,0,0.2549045,12462 -6778,CCCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.5621432,2210 -6782,COc1ccc(-c2nnc(SCc3ccccn3)n2C)cc1,0,0.24924566,12856 -6786,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1,0,0.093758315,23217 -6850,COc1cccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1,0,0.7210363,676 -6860,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(=O)c2ccco2)cc1,0,0.28975046,10396 -6865,COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N(C(C)C)C(C)C)c1,0,0.30257,9690 -6891,CCOCCn1c(C(C)O)nc2ccccc21,0,0.25705776,12350 -6893,Cc1ccc(NC2=NCC(=O)N2Cc2ccccc2)c(C)c1,0,0.33159962,8247 -6896,CCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)C,0,0.23001781,14207 -6905,CCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)CC,0,0.2256583,14540 -6909,CC1=CCC2C(=O)N(c3cc(C)on3)C(=O)C2C1,0,0.28680176,10556 -6912,CCN(Cc1ccccc1)C(c1ccc(Cl)cc1)c1nnnn1C(C)(C)C,0,0.2601744,12133 -6915,Cc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1,0,0.22375706,14696 -6926,CCOc1cccc(CNn2cnnc2)c1OCc1ccccc1Cl,0,0.43239427,4824 -6975,CC(C)CC(c1nnnn1C(C)C)N1CCN(c2ccccc2)CC1,0,0.19374005,16962 -6977,CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.17433195,18457 -6989,COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1,0,0.17019816,18738 -7011,CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O,0,0.29692528,10026 -7043,O=C(CCc1ccccc1)Nc1nncs1,0,0.32114077,8711 -7055,COCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.27034822,11548 -7079,CCCn1nnc(NC(=O)COc2ccc(CC)cc2)n1,0,0.12742123,21641 -7082,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1,1,0.21114984,15583 -7090,Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1,0,0.4789851,3732 -7103,Cc1cccc(-n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.35651004,7211 -7104,CCc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,0,0.15172662,20095 -7114,O=C(NCCO)c1nc2ccccc2s1,0,0.29976225,9850 -7115,NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.17779243,18197 -7122,COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)c(OC)c2)s1,0,0.1904779,17238 -7149,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)nc1C,0,0.42222193,5088 -7157,CC1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1,0,0.2043193,16103 -7177,CCC(=O)c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.2441191,13216 -7182,Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1C,0,0.2930857,10217 -7221,COc1ccc(NC(=O)CC2COc3ccccc3O2)c(OC)c1,0,0.22727653,14422 -7234,N#CCN1CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.18217863,17864 -7300,COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)cc1,0,0.12878242,21552 -7322,CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.30216333,9710 -7329,Cc1cccc(N(CC(N)=O)C2SC(=O)NC2=O)c1,0,0.22539614,14556 -7337,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCC(C)CC1,0,0.55207205,2372 -7338,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2Cl)cc1,0,0.44914955,4420 -7339,O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1,0,0.25021553,12781 -7348,COc1ccc(/C=C/c2ccncc2)cc1OC,0,0.6725901,998 -7359,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1,0,0.17818755,18152 -7370,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCO,0,0.5868936,1876 -7372,Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.28642455,10578 -7381,O=C(CSc1nc2ccccc2o1)c1ccccc1,0,0.32935852,8351 -7388,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.33727336,7988 -7389,COC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,0,0.17910507,18077 -7395,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,0,0.19722353,16698 -7509,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccnc1,0,0.107856244,22661 -7513,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC,0,0.12079567,22030 -7518,CCCNC(=O)c1ccc2snnc2c1,0,0.21445619,15347 -7519,CCc1nnc(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)s1,0,0.11768391,22195 -7540,Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1,1,0.7738253,400 -7636,O=C(NCCc1ccncc1)Nc1cccc(Cl)c1,0,0.26937416,11596 -7645,Cc1cccc(NC(=O)CN2C(=O)CNC2=O)c1,0,0.104863904,22782 -7657,COc1ccc(OC)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1,0,0.73194367,624 -7663,NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1,0,0.3906037,6028 -7667,O=C(NCc1ccncc1)Nc1ccccc1,0,0.27938095,11001 -7700,CCOCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,0,0.23995237,13514 -7702,COc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.28930166,10420 -7710,Cc1cc(C(F)F)n2ncc(C(=O)N3CCCCC3)c2n1,0,0.29782325,9966 -7714,O=C(CCC(=O)c1ccccc1)Nc1cccnc1,0,0.1439752,20617 -7741,CCOC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.18921669,17328 -7744,CC(C)NC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.25227568,12630 -7746,OCCn1c(Cl)nc2ccccc21,0,0.23308852,13968 -7773,OC(COc1ccc2cc(Br)ccc2c1)CN1CCOCC1,0,0.27875838,11040 -7782,COc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.23559985,13795 -7791,CCc1ccc(CCC(=O)Nc2ccc(C(C)=O)cc2)o1,0,0.29696274,10025 -7794,Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1Cl,0,0.17228603,18605 -7795,COc1cccc(-c2nnc(SCc3ccccn3)n2C)c1,0,0.25001153,12799 -7807,O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1Cl,0,0.43059486,4882 -7812,OC(COc1ccc2ccccc2c1)Cn1cncn1,0,0.23023,14187 -7813,CC(C)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,0,0.24417333,13209 -7815,CCCC(=O)c1ccc(N2CCCC2)c(F)c1,0,0.2454276,13128 -7823,CCOC(=O)c1cc2occc2n1Cc1ccc(F)cc1,0,0.25626966,12394 -7834,CCC(CC)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.20034778,16454 -7835,CCCC(=O)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.20513198,16038 -7841,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1,0,0.087033175,23436 -7853,COc1cccc(CNCCN2CCOCC2)c1OC,0,0.29367492,10183 -7862,CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2,0,0.38924477,6078 -7865,CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1,0,0.36495245,6907 -7876,O=C1CSC(=Nc2ccccc2)N1,0,0.3156448,9027 -7893,O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1,0,0.33066055,8285 -7907,Cc1cc(C=O)c(C)n1CC1CCCO1,0,0.2514928,12687 -7913,Cc1ccccc1C(=O)Nc1nncs1,0,0.23444466,13875 -7916,CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.35631493,7215 -7935,C(=N/n1cnnc1)\c1nc2ccccc2[nH]1,0,0.32782638,8417 -7940,Cc1cc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)no1,0,0.17968008,18040 -7941,Cc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1,0,0.22148792,14856 -7949,Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O,1,0.95148903,19 -7978,COc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccco1,0,0.37141585,6680 -7989,Cn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1,0,0.11166462,22500 -7997,CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccco1,0,0.094717644,23185 -8015,CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1,0,0.28156883,10874 -8020,O=c1sc2ccccc2n1CCCOc1ccccc1,0,0.3302904,8306 -8023,CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,0,0.1315211,21388 -8035,O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.32253394,8657 -8040,O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1,0,0.4510342,4379 -8042,O=C(Nc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.13569658,21148 -8048,Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1,0,0.4276292,4949 -8053,CC(=O)c1sc(NC(=O)C(C)C)nc1C,0,0.21653287,15176 -8076,Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1,0,0.38731694,6141 -8080,O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)NC1CCCCC1,0,0.18556738,17602 -8098,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.29321367,10211 -8107,CCOC(=O)c1cc2c(ccn2C)n1Cc1cc(C)ccc1C,0,0.4825723,3657 -8109,COc1ccc(Cc2nnc(N)s2)cc1,0,0.20784958,15831 -8117,O=C(CCN1CCOCC1)Nc1ccccc1,0,0.22604467,14521 -8122,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1,0,0.3338588,8152 -8134,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.29375294,10177 -8137,CCCc1cc(=O)[nH]c(SCc2cccnc2)n1,0,0.12946083,21505 -8176,CC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.29832754,9938 -8184,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F,0,0.34117478,7826 -8205,COCc1c(Br)c(C)[nH]c(=O)c1C#N,0,0.2960993,10058 -8225,CCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.23547742,13803 -8268,O=C(Cn1cc([N+](=O)[O-])cn1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.20574018,15991 -8301,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.22964962,14236 -8306,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.23323831,13957 -8311,CCCCn1c(-c2ccoc2C)n[nH]c1=S,0,0.24879742,12882 -8319,CCCCNS(=O)(=O)c1ccc(OC)c(C)c1,0,0.2149567,15307 -8327,Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2,0,0.4208337,5122 -8330,CC1CCCCN1c1nc2nonc2nc1N1CCCCC1C,0,0.25474548,12470 -8333,O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.45982754,4179 -8339,COc1cc(Cl)c(C)cc1NC(=O)CSCC#N,0,0.11760742,22206 -8360,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,0,0.11219658,22471 -8372,CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1,0,0.56105626,2226 -8381,CCC(C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.14975771,20239 -8383,Cc1nn(C)c(C)c1/C=C/C(=O)c1cccs1,0,0.6891787,881 -8387,Cc1cc2sc(C(=O)O)c(C)c2s1,0,0.22713013,14438 -8391,Cc1nn(C)cc1C1Nc2ccccc2C(=O)N1O,0,0.4871638,3571 -8411,COc1nn(C(C)C(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.26417464,11898 -8421,Cc1ccc(NC(=O)Cc2noc3ccccc23)cc1,0,0.3400799,7870 -8426,C=CCSc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1,0,0.44269818,4563 -8432,COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N,1,0.6373458,1317 -8458,Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccccc2-3)c1,0,0.8606699,120 -8474,CC(C)OC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.20112352,16388 -8477,Cc1ccc(-c2nnc(SCC(=O)CC(=O)Nc3ccccc3)n2C)cc1,0,0.17476536,18431 -8495,C=CCN(c1ccc(C(=O)N(CC)CC)cc1)S(C)(=O)=O,0,0.30448285,9576 -8515,O=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1,0,0.23194304,14062 -8532,CC(Nc1ccccc1)c1cc(Cl)ccc1O,0,0.40071645,5716 -8547,O=C(CSc1ccccn1)Nc1nncs1,0,0.25004345,12794 -8552,COc1ccc2c(=O)cc(-c3ccccc3)n(C)c2c1,0,0.5670048,2137 -8554,Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C,0,0.22052456,14924 -8562,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)n1,0,0.52767277,2782 -8584,COc1cc2cnncc2cc1OC,0,0.3105167,9273 -8587,Brc1nnc2n1-c1ccccc1Sc1ccccc1-2,0,0.50584936,3215 -8604,COc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.25946292,12184 -8612,CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.24050929,13478 -8621,CCCCCCCCC(=O)N/N=C(\C)c1cccnc1,0,0.30422035,9588 -8626,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccccc1O,0,0.72045255,678 -8645,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,0,0.37672514,6488 -8646,C=CCO/N=C(/C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.51679194,2996 -8667,CCN(CC)c1cc(C)c2ccccc2n1,0,0.5944577,1790 -8674,CCCCCNC(=O)C1CC=CCC1C(=O)O,0,0.18464261,17678 -8678,COC(=O)c1cc(=O)cc(C(=O)OC)o1,0,0.15747112,19701 -8698,COc1ccc(C)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl,0,0.51625675,3003 -8699,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1,0,0.08630651,23460 -8720,CC(C)(C)c1cc(C(=O)Nc2ccccc2)ccn1,0,0.30271155,9675 -8721,CCC12CN3CCN(CC(C3)C1O)C2,0,0.27739158,11119 -8733,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)c3ccccc3n2)o1,0,0.581965,1943 -8751,Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)c2C)c1,0,0.6081841,1630 -8763,COc1ccc(OC)c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.25318053,12563 -8777,C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1,0,0.46393073,4089 -8817,CC(=O)C(=Nc1ccccc1Cl)NNc1ccc(Cl)cc1,0,0.44292763,4558 -8823,O=C(Nc1ccc(Br)cc1F)C1CCCO1,0,0.22323379,14732 -8849,CC/C(=N/Nc1ccccc1Cl)c1cnnc(-c2ccccc2)n1,0,0.28521633,10656 -8860,Cc1cc(C#N)c(C)c(SCc2[nH]nc3c2C(c2ccccc2)C(C#N)=C(N)O3)n1,0,0.39574438,5853 -8890,CCOc1cc(/C=N/O)cc(Br)c1OCC,0,0.5971677,1766 -8896,CC(C)NC(=O)CSCc1c(F)cccc1Cl,0,0.10727425,22684 -8902,COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)c(Br)cc1OC(C)C,0,0.52576876,2822 -8956,Cc1ccccc1-c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1,0,0.21618704,15199 -8966,CCCCCCCCCC(=O)N/N=C(\C)c1cccnc1,0,0.30422035,9589 -8968,c1ccc(-n2nc3ccccc3n2)cc1,0,0.4766131,3784 -8980,COC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1,0,0.21918212,15015 -8986,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1cccc(C(F)(F)F)c1)CCCC3,0,0.42924237,4914 -9000,CN(CCO)C1=CC(=O)CC(C)(C)C1,0,0.109284505,22594 -9001,Cc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.19332819,17004 -9002,CS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.13397725,21253 -9021,COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1,0,0.64297897,1258 -9037,Cc1ccc(-n2nnnc2-c2cnoc2-c2cccc(F)c2)cc1,0,0.518413,2953 -9052,CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.19168672,17142 -9062,CCCC(C)C1(CC)C(=O)NC(=Nc2ccccc2)NC1=O,0,0.21305358,15448 -9071,Cc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1,0,0.5577598,2274 -9073,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(C)cc2)C1,0,0.32693538,8463 -9074,COc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1,0,0.34204966,7788 -9078,CC(C)Oc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1,0,0.30302644,9658 -9081,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)cc1,0,0.24267605,13324 -9092,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1,0,0.5494207,2423 -9101,CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1cccc(OC)c1)C(=O)OC,0,0.33675757,8014 -9104,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccccc1,0,0.18053138,17978 -9117,Cc1ccccc1-c1ccc(C(=O)Nc2cccc(F)c2)o1,0,0.49424985,3430 -9133,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.17134103,18664 -9171,Cc1cccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)c1,0,0.5861677,1887 -9172,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12,0,0.60528076,1665 -9182,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.19371825,16966 -9191,Cc1ccc2[nH]ccc(=O)c2c1,0,0.4094342,5447 -9197,CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.23942825,13547 -9204,O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.16753174,18950 -9239,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1,0,0.22777997,14384 -9270,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1,0,0.240634,13469 -9307,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)C(C)C)CC2)cc1,0,0.2670806,11724 -9320,O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.47571775,3799 -9322,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.3557015,7241 -9325,COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.13615444,21110 -9345,O=C(NCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.3767123,6491 -9371,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.20598729,15972 -9377,O=c1cc(-c2ccccc2)[nH]c2ccc(F)cc12,1,0.67868125,961 -9391,O=C(Nc1ccccc1)c1ccc(Br)o1,0,0.16939303,18797 -9396,C[C@@H](O)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)CNC1=O,0,0.40169203,5681 -9422,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.08353208,23553 -9429,COc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(OC)c4)cc(=O)c3c2)cc1,1,0.8053388,269 -9430,O=c1cc(-c2ccccc2Cl)oc2c([N+](=O)[O-])c(O)cc(O)c12,0,0.66937983,1026 -9433,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.07324927,23824 -9441,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.46788555,3978 -9449,NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.4459445,4492 -9453,O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1,0,0.19668663,16735 -9454,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1,0,0.1575215,19696 -9461,NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1,0,0.22667688,14471 -9467,C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.086155474,23468 -9478,C=CCNc1nc(C)c(C(C)=O)cc1C#N,0,0.23776339,13661 -9489,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1,0,0.64588886,1229 -9493,NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,0,0.13859275,20940 -9496,COC(=O)C(C)Sc1snnc1-c1ccccc1,0,0.21264938,15476 -9497,COc1ccc(-c2cnn(C3CCS(=O)(=O)C3)c2N)cc1,0,0.31637043,8984 -9547,COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C,0,0.07949453,23673 -9556,CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1,0,0.17068487,18706 -9575,CNC(=O)c1snnc1-c1ccccc1,0,0.23937118,13553 -9601,O=C(c1ccccc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.2228095,14769 -9602,CN(C)c1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)o1,0,0.58021265,1961 -9614,CC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1,0,0.13898344,20917 -9620,CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1,0,0.6604195,1100 -9621,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2,0,0.4172652,5217 -9638,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.15136547,20130 -9646,Cn1nc(-c2ccccc2)c(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl,0,0.14835097,20339 -9651,CC(C)(Oc1ccc(Br)cc1)C(=O)N1CCc2ccccc21,0,0.2869699,10548 -9665,C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C,0,0.40066937,5718 -9678,COc1ccc(CNC(=O)Oc2ccccc2)cc1Cl,0,0.28353953,10748 -9681,CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.6646553,1068 -9688,COC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2Cl)nc1C,0,0.46307963,4101 -9690,CN(C)/C=C/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.44280702,4560 -9703,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccccc1Cl,0,0.40603167,5541 -9711,Cc1cccc(-n2c(Cn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.3901421,6046 -9715,O=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)CCN1c1ncccn1,0,0.43007714,4894 -9733,CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1,0,0.32257682,8654 -9735,CN(NC(=O)C(C)(C)C)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.13959831,20883 -9740,N#CC(c1ccc(Cl)cc1)c1ccc(Cl)nn1,0,0.36347994,6950 -9745,Cc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)n1,0,0.54264295,2524 -9749,CCC(C)S(=O)(=O)c1snnc1C,0,0.20620339,15959 -9750,O=C(Nc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2OC1,0,0.5049692,3231 -9755,CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.2749067,11266 -9760,N#Cc1cc(-c2ccccc2)nnc1Sc1ccccc1,0,0.56740314,2131 -9772,Cc1ccc(NC(=O)COc2ccccc2CNC(C)(C)CC(C)(C)C)cc1,0,0.19416326,16923 -9777,COC(=O)N/N=C(\C)c1ccc(Br)cc1,0,0.37051916,6711 -9826,COC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.39056852,6029 -9869,COc1ccc(/C=N/Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.6271089,1419 -9876,CCCCNC(=O)Nc1ccccn1,0,0.27294132,11374 -9922,Cc1ccccc1C(=O)N=c1sccn1C,0,0.35512277,7266 -9929,CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccccc1,0,0.45231888,4348 -9934,CN(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1Cc1ccco1,0,0.093667656,23221 -9949,Cc1ccc(C)n1-c1sccc1C(=O)O,0,0.11287259,22432 -9953,CC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21,0,0.14934815,20271 -9954,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1,0,0.11154264,22506 -9960,Cc1nc2c(Br)cc(Br)cc2cc1O,0,0.7327964,618 -9964,O=C(Nc1cccnc1Cl)c1cccnc1Cl,0,0.3546862,7281 -9965,CN(C)/C=C(\C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1,0,0.52414984,2848 -9966,CC(C)c1ccc(Oc2cccc(C(=O)/C(C#N)=C/N(C)C)c2)cc1,0,0.5393892,2576 -9971,COc1ccc2c(c1)C(=O)c1ccccc1CO2,0,0.59616846,1774 -9994,CCOC(=O)C(NCCCCl)c1ccccc1,0,0.7789752,374 -10043,CCCCC(O)(CCCC)C(=O)NNc1ccccc1,0,0.3071865,9434 -10050,Cc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1,0,0.15230666,20059 -10058,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccccc2)cc1,0,0.2802554,10956 -10074,Cc1c(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,1,0.2789677,11028 -10081,COc1ccc(N=NC2=C(O)CC(C)(C)CC2=O)cc1,0,0.28359455,10746 -10103,CCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.12118556,21998 -10107,O=C(CC(c1ccccc1)c1ccco1)Nc1nccs1,0,0.26241758,12007 -10116,O=C(c1ccc(Cl)cc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.32488835,8557 -10118,CC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F,1,0.19692686,16719 -10125,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1=O,0,0.41887555,5168 -10130,CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1,0,0.1739202,18482 -10139,O=c1cc(CO)oc(C(Nc2ccccn2)c2cccc(F)c2)c1O,0,0.53195906,2707 -10157,Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S,0,0.3240808,8587 -10166,CC1(C(=O)NCc2ccccc2)Oc2ccccc2NC1=O,0,0.215908,15221 -10172,CCc1nnc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)s1,0,0.6310762,1365 -10177,Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1,0,0.13872156,20934 -10188,Cc1occc1C(=O)NCCc1ccc(Cl)cc1,0,0.28032982,10951 -10193,CCOC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C,0,0.20005022,16480 -10197,CCOC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.27696967,11145 -10205,Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1,0,0.25653663,12376 -10215,CO/N=C\Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)OC,0,0.40540814,5563 -10244,Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1,0,0.45128796,4372 -10250,Cc1cc(C)n(CC(O)Cn2ccc3ccccc32)n1,0,0.24078466,13461 -10259,C=CCSc1nccc(-c2cc(Cl)sc2Cl)n1,0,0.40627387,5534 -10269,COc1ccc(CN2CCn3ncc(C(=O)Nc4cccc(C)c4)c3C2=O)cc1,0,0.4041749,5600 -10304,COc1ccc2[nH]cc(/C=C(/C#N)S(=O)(=O)c3ccccc3)c2c1,0,0.4576575,4222 -10346,Cc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1,0,0.6337056,1342 -10357,COc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1,0,0.5304604,2732 -10362,Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1,0,0.5375326,2603 -10363,CCn1cc(S(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(Cl)c(Cl)c2)c1=O,0,0.45014352,4399 -10368,CC1(c2ccc(Cl)c(Cl)c2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.6012707,1721 -10373,COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.7071859,747 -10414,O=C(O)c1nn(-c2ccccc2)ccc1=O,0,0.12826578,21594 -10415,O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1,0,0.18271281,17826 -10458,COC(=O)c1ccc(Cn2nc(C)cc2C)cc1,0,0.27087733,11511 -10461,COc1cccc(CNC(=O)c2cnc(-c3ccccn3)nc2C(F)(F)F)c1,0,0.332455,8209 -10481,Cc1ccc(C(=O)Nc2ncc(C)s2)o1,0,0.39152429,5999 -10490,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1,0,0.26964185,11581 -10505,Clc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.14489819,20555 -10509,CCOCCOC(=O)c1ccc(-n2cncn2)nc1,0,0.14548273,20519 -10513,COc1cnc(N(C)C)nc1Sc1ccc(Cl)cc1,0,0.48615116,3582 -10519,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)O)=NOC45)C3C2=O)cc1OC,0,0.048006386,24119 -10521,C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.45409423,4309 -10525,Cc1c(OCc2ccccc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.3225737,8655 -10526,Cc1c(OCc2c(Cl)cccc2Cl)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.41153082,5376 -10541,CCOC(=O)c1c(N)n(-c2ccc(N)cc2)c2nc3ccccc3nc12,0,0.93573,30 -10543,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccccc1,1,0.95623904,17 -10558,COc1cccc(-c2ccc(C#N)c(OC(=O)c3ccc(Cl)cc3)n2)c1,0,0.71577436,699 -10587,CC(=O)Nc1ccc(-c2nnc(SCc3ccccc3C#N)n2C)cc1,0,0.2562087,12398 -10626,CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N,0,0.6540798,1164 -10634,CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.50386655,3256 -10647,CC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,0,0.41462368,5286 -10652,CCCNc1nc(C)c(C(C)=O)cc1C#N,0,0.35822052,7153 -10681,CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC(C)C3,0,0.5499494,2411 -10714,CCC1(C)Cc2c(sc3nc(SC)nc(N)c23)CO1,0,0.42641187,4980 -10751,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,1,0.66956794,1022 -10757,COC(=O)c1oc2ccccc2c1N,0,0.273772,11325 -10787,CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1,0,0.21767078,15104 -10819,Cc1cc(C)c(C#N)c(SCc2ccccc2C)n1,0,0.5066573,3189 -10822,CCSc1nc(CC)c2c(c1C#N)CCCC2,1,0.39233312,5978 -10823,N#Cc1cc2c(nc1SCc1ccccc1)CCCC2,0,0.41369706,5319 -10837,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C,0,0.28871346,10453 -10843,CC(C)CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,0,0.15301128,20005 -10885,Cc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1,0,0.41265485,5344 -10893,CC(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1,0,0.15418671,19923 -10923,COc1ccc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1,0,0.21141566,15565 -10925,O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.34586698,7638 -10929,CCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.3612741,7051 -10930,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C,0,0.12577397,21737 -10937,N#CC(c1ccccc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,0,0.65840286,1121 -10946,COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,1,0.55421704,2332 -10977,Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,1,0.82710505,204 -11000,CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)o2)n1,0,0.102352194,22892 -11017,Cc1ccc(C(=O)NCCN(C)C)cc1C,0,0.22375675,14697 -11031,COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2Cc2ccccc2)cc1OC,0,0.41419247,5304 -11069,CCOc1ccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)cc1,0,0.3872264,6144 -11073,O=[N+]([O-])c1cccc(N=NN(CCO)c2cccc([N+](=O)[O-])c2)c1,0,0.5064067,3196 -11088,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1,0,0.41134608,5381 -11092,O=C(Nc1cccnc1)c1ccccc1-c1nc(-c2ccccc2F)no1,0,0.3614978,7039 -11096,COc1ccc(NC(=O)c2ccccc2O)c(OC)c1,0,0.41196623,5363 -11097,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.18176457,17899 -11112,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1,0,0.37525705,6543 -11114,COC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,0,0.37894347,6401 -11144,CCC(C)(C)NC(=O)Cc1ccccc1OC,0,0.2801864,10962 -11152,Cc1ccnc(N/N=C/c2ccco2)n1,1,0.40751177,5497 -11154,CCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1,0,0.17768903,18207 -11166,COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1,0,0.53396356,2666 -11175,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.30472344,9565 -11176,COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,0,0.50337005,3269 -11206,N#C/C(C(=O)N1CCOCC1)=C1/SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1,0,0.2073628,15860 -11223,O=S(=O)(NCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.18542995,17612 -11228,Cc1cccn2c1nc(=S)n2C(=O)c1ccco1,0,0.30160308,9748 -11244,COc1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1,0,0.6006202,1727 -11247,CCOc1ccc(N=C2NC(=O)S/C2=C\c2ccc(OC)cc2)cc1,0,0.7908937,333 -11262,Cc1ccc(OC(F)F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.26042628,12117 -11271,CCCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1,0,0.24517071,13145 -11273,CC(C)(C)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1,1,0.39778042,5793 -11277,CCC1CCC2(CC1)NC(=S)N(c1ccccc1)N2,0,0.36256024,6984 -11278,CCCCOC(=O)Cn1c(=N)n(CCN(CC)CC)c2ccccc21,0,0.23027968,14182 -11279,COc1ccccc1C(O)Cc1nc2ccccc2n1C,0,0.42533088,5004 -11294,COc1ccccc1NC(=O)CSC(N)=O,0,0.24308293,13291 -11296,CC(C)(C)c1[nH]c2ccccc2c1/C=N/O,0,0.5945159,1789 -11303,COc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1,0,0.24191208,13386 -11330,COc1ccc(CC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.28479087,10683 -11349,Cc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)n1,0,0.21731341,15125 -11351,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2nc(C)nn2c1C,0,0.20351112,16177 -11352,CCn1c(=O)cc(OCC(=O)Nc2cccc(C)n2)c2ccccc21,0,0.31401744,9097 -11362,Cc1ccc(N/N=C(\C#N)C(N)=S)c(C)c1,0,0.43960032,4633 -11380,COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.31358662,9124 -11382,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C,0,0.09007447,23341 -11394,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCCC1,0,0.19465555,16885 -11421,COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1,0,0.28268644,10804 -11429,COCCNc1ccnc2c(Cl)cccc12,0,0.35760182,7169 -11430,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1,0,0.6262779,1427 -11461,CCC1C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)n2N=C1C,0,0.49777672,3369 -11471,COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1,0,0.32773012,8422 -11482,CCOC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1,0,0.1554774,19845 -11500,CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)NN,0,0.3115069,9228 -11507,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1OC,0,0.24872456,12887 -11526,Cc1nc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)nc2c1CCCC2,0,0.20025033,16462 -11531,CCN(CC)c1ccc(NC(=O)OC)cc1,0,0.3349273,8101 -11540,Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1,0,0.70711255,749 -11574,O=C(NC1CCCCC1)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl,0,0.20523755,16031 -11592,CCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3,0,0.7156481,700 -11611,Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1,0,0.70349926,769 -11614,CCOC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.33431566,8132 -11631,O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,1,0.41036072,5423 -11635,Cc1ccccc1OCC(=O)O/N=C(\N)Cc1ccc(Cl)cc1,0,0.30211547,9715 -11638,Cc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1,0,0.55704033,2286 -11640,Cc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1,0,0.6496744,1192 -11644,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccccc1,0,0.19613461,16777 -11647,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1Cl,0,0.25016457,12785 -11654,CCN(CC)S(=O)(=O)c1ccc(C)c(C)c1,0,0.2663745,11767 -11675,COc1ccc(S(=O)(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1,0,0.3839512,6240 -11684,COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1,0,0.19986267,16498 -11685,O=C(Nc1ccc(Cl)cc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.5496317,2418 -11692,O=c1[nH]c2ccccc2c(=O)n1CCCO,0,0.24092133,13455 -11708,O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1,1,0.2732423,11354 -11713,CC(C)CCNC(=O)CCCOc1ccccc1,0,0.15094787,20159 -11720,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,0,0.3192089,8813 -11728,CCOC(=O)C1CCCCN1Cc1cccc(OC)c1OC,0,0.18275985,17819 -11747,COC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.44209045,4578 -11762,Cc1c(N/C=C/C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.42130825,5108 -11765,COC(=O)C(O)(c1ccc(N(C)C(=O)OC(C)C)cc1)C(F)(F)F,0,0.2525331,12611 -11785,COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC,0,0.33004522,8321 -11787,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccccc1,0,0.105362974,22758 -11799,CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccccc1,0,0.6763844,974 -11825,CCCC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccccc21,1,0.6123107,1578 -11836,CCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1,0,0.65584314,1145 -11840,CCc1cccc(C)c1N(C(=O)Cn1c(COC)nc2ccccc21)C(C)COC,0,0.41357654,5323 -11841,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,1,0.49758804,3373 -11842,COCCOCCn1cnc2ccccc21,0,0.2146889,15329 -11851,Fc1ccc(CNc2nc3ccccc3n3cnnc23)cc1,0,0.25601128,12408 -11854,COc1ccc2cc3c(N)nn(C(=O)Cc4ccc(Cl)cc4)c3nc2c1,0,0.79467106,321 -11862,COc1ccc(-c2nc(N)n[nH]2)cc1,0,0.34181494,7800 -11873,COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.25956696,12174 -11891,CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1,0,0.32637572,8487 -11902,CCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1,0,0.35216877,7383 -11909,COC(=O)C(C)N(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.4807395,3696 -11913,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3Cl)cc(=O)n12,0,0.2429437,13299 -11930,COc1ccc(C2CCCN2C(=O)Nc2ccc(C)c(C)c2)cc1OC,0,0.3145589,9075 -11944,Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1,0,0.37251443,6644 -11954,CC(=O)NCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.25945345,12185 -11982,CCCOc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1,0,0.35092184,7427 -11984,O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1,0,0.19811091,16622 -11987,CCCCOc1ccc(C(=O)NCc2ccncc2)cc1,0,0.27858394,11052 -11989,COc1ccc(CNC(=S)Nc2ccccc2C)cc1,0,0.1942716,16914 -11994,Cc1ccc(-c2n[nH]c3c2CCC3)cc1,0,0.54652494,2475 -12008,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.3167274,8967 -12011,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2Cl)no1,0,0.31432828,9087 -12017,Cc1ccc(CN2CCN(CC(=O)NC(C)CCc3ccccc3)C2=O)cc1,0,0.19686837,16722 -12048,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1,0,0.34635693,7615 -12071,Cc1ccc(C(C)C)c(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.33528945,8084 -12112,CC(C)C(=O)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.20062101,16423 -12119,COC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.17599551,18332 -12122,Clc1ccc(Oc2cnns2)c(Cl)c1,0,0.29512668,10104 -12123,Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.5629191,2197 -12138,CCCC(CCC)C(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.1210384,22010 -12146,CCN(CC)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1,0,0.32002246,8764 -12148,CCOc1cc(S(=O)(=O)N(CC)CC)ccc1F,0,0.30580822,9505 -12153,Cc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1,0,0.38562548,6190 -12158,CCNS(=O)(=O)c1cc(OC)ccc1OC,0,0.23733775,13686 -12172,CCSc1nnc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)s1,0,0.16086139,19469 -12175,COc1ccc(CNC(=O)C(=O)NCC2CCCO2)cc1,0,0.22969058,14233 -12181,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,0,0.22009067,14954 -12183,COCCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.22037955,14933 -12192,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC1CCS(=O)(=O)C1,0,0.11148626,22507 -12214,CCN(CC)CCCOC(=O)C1(c2ccccc2)CCCC1,0,0.32298902,8636 -12217,CCN(CC)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1,0,0.17688125,18274 -12230,CCN(CC)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.20259242,16253 -12246,CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O,0,0.29071212,10351 -12253,Cc1n[nH]c(C)c1CCCOc1ccccc1,0,0.3318113,8229 -12264,CC(C)NC(=O)C1CC(=O)N(C(C)c2ccccc2)C1,0,0.1708378,18694 -12270,CN(Cc1ccccc1)C(=O)Cn1cccc1C(=O)c1ccccc1,0,0.26993233,11569 -12277,Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0,0.2572345,12344 -12290,CCC(CC)C(=O)NCCc1ccc(F)cc1,0,0.15427464,19915 -12297,O=C1OC(c2ccccc2)/C(=C(/O)c2ccccc2)C1=O,0,0.54955626,2420 -12299,COC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1,0,0.4891789,3527 -12305,COc1ccc(OCCOCCN2CCOCC2)cc1,0,0.13432981,21230 -12308,CC(C)(C)c1ccccc1OCCCCN1CCCC1,0,0.2915083,10313 -12358,Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21,0,0.6813396,938 -12364,CCC(C)NC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1,0,0.22437957,14635 -12381,CCCCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.16037595,19500 -12405,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.6234704,1456 -12424,Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1,0,0.35187456,7396 -12431,Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1,0,0.22229661,14804 -12437,CNCc1ccccc1OCC(=O)Nc1ccccc1OC,0,0.1415104,20778 -12449,CC(=O)c1sc(N)c(C(=O)OC(C)C)c1C,0,0.2404542,13481 -12450,COC(=O)C(CC(C(=O)OC)C(=O)OC)C(=O)OC,0,0.21888733,15039 -12452,Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1C,0,0.20590311,15979 -12470,CCOc1cc2[nH]c(=S)n(CCCN(CC)CC)c(=O)c2cc1OCC,0,0.25201285,12649 -12494,CCCCOC(=O)Nc1cc(C)c(Cl)cc1OC,0,0.20243855,16270 -12505,CO/N=C/NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,0,0.17884688,18100 -12511,CCOc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1,0,0.41690907,5229 -12521,CC(C)N(C(=O)c1ccccc1-c1ccccc1)C(C)C,0,0.33301994,8190 -12535,COc1cccc(-c2nc3ccccc3s2)c1,0,0.5528811,2358 -12578,COC(=O)CN1C(=O)C2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O,0,0.11969304,22081 -12580,Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1CCc1ccccc1,0,0.22461638,14611 -12603,Cc1cc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1,0,0.755201,485 -12612,COc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC,0,0.1629782,19302 -12630,CC1(C)CC(=O)c2cc(O)ccc2O1,0,0.1515074,20110 -12634,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.21187548,15527 -12638,CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC,0,0.15010643,20211 -12651,CCOC(=O)Nc1ccc(NC(=O)OCC)cc1,0,0.18498285,17651 -12652,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.082734086,23582 -12654,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0,0.5553842,2315 -12666,CCN(CC)CCNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.2080657,15813 -12676,Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1,0,0.30887353,9346 -12690,CCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.08371247,23545 -12692,CCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.33981588,7883 -12705,COc1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1,0,0.26627758,11769 -12719,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccs1,0,0.28803933,10486 -12726,CCOCCCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.16015431,19523 -12735,COc1ccc(N/N=C(/C#N)S(=O)(=O)c2nsc(C)c2C#N)cc1,0,0.46181595,4124 -12748,COc1ccc(Oc2cc(C)c3ccccc3n2)cc1,0,0.44762757,4458 -12749,Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2,0,0.5132145,3079 -12764,O=C(Nc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1,0,0.5689206,2107 -12787,CCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S,0,0.21084762,15605 -12788,Cc1c(Cl)c(-c2n[nH]c(=S)n2CC(C)C)nn1C,0,0.32217625,8672 -12798,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccc([N+](=O)[O-])cc2)C1,0,0.47826603,3751 -12811,CCN1c2cccc3cccc(c23)S1(=O)=O,0,0.28519306,10658 -12815,COc1ccc(S(=O)(=O)CCC(=O)N(C)c2ccc(OC)cc2OC)cc1,0,0.3807586,6336 -12835,NC(=O)c1ccc([N+](=O)[O-])cc1SCc1ccccc1,0,0.22896697,14287 -12837,Cc1ccc(P(C)(=O)c2ccc(C)cc2)cc1,0,0.28954208,10410 -12874,CCCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.20417097,16112 -12899,COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC,0,0.1129432,22426 -12934,C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1,0,0.33168855,8243 -12937,Cc1ccc(CNC(=O)CS(=O)CC(=O)O)cc1,0,0.15380304,19951 -12948,Cc1ccccc1S(=O)(=O)c1c(C)cc(C)n(C(C)C)c1=O,0,0.40544975,5560 -12950,CCCS(=O)(=O)c1snnc1C,0,0.36945024,6751 -12959,Cc1cc(C)n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1,0,0.45909813,4194 -12976,O=C(NCc1ccccc1Cl)c1csc2c1CCCCC2,0,0.1892811,17322 -12984,COc1ccc(C2=NOC(C(=O)NCc3cccs3)C2)cc1,0,0.36742145,6831 -12992,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1,0,0.13787241,20992 -13002,C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21,0,0.6046535,1673 -13008,Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1,0,0.5330428,2681 -13043,CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1,0,0.3689719,6771 -13044,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)O)o1,0,0.11012264,22559 -13045,CC1CCCC(n2cnc3cc(C(=O)O)ccc32)C1C,0,0.15115371,20146 -13062,CC(C)n1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.57466274,2026 -13066,NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1,0,0.20857279,15777 -13073,COc1ccc(OC)c(NC(=O)C(=O)/C=C(\O)c2cc(OC)ccc2OC)c1,0,0.5842781,1912 -13080,COc1cc(C=C(C(C)=O)C(C)=O)ccc1O,0,0.23338641,13951 -13101,COc1cc(NC(=O)c2cc(C(C)C)on2)c(OC)cc1Cl,0,0.4699564,3928 -13119,CC(C)(C)c1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)cc1,0,0.32065886,8729 -13162,Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1,0,0.13695955,21067 -13179,COc1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)c2cccnc12,0,0.40550825,5557 -13181,CCOC(=O)N1CCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)CC1,0,0.2033904,16187 -13193,C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.18580225,17578 -13209,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(C)cc2)CC1,0,0.20989645,15682 -13216,Cc1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1,0,0.71208733,718 -13225,NS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.2037511,16154 -13257,CCOc1ccc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.76128435,454 -13265,COc1ccc(-c2nc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1,0,0.33100003,8274 -13272,O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1,0,0.7486162,523 -13290,O=C(COc1ccc(Br)cc1)NCc1ccccn1,0,0.22704473,14444 -13297,C=CCNC(=O)C(=O)NN=C1CCN(C)CC1,0,0.21916361,15016 -13309,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCN4CCOCC4)ccc32)cc1,0,0.5016039,3293 -13313,CCCC(O)(c1ccc(OC)cc1)C(CN(C)C)c1ccccc1,0,0.42112043,5116 -13332,CCSc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1,0,0.14681594,20430 -13335,Cc1cc2cc(CNC(=O)c3cccs3)ccc2[nH]1,0,0.32357338,8606 -13352,Cc1ccc(C(=O)O)cc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.098642714,23020 -13354,COc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)cc2N)cc1OC,0,0.5624303,2202 -13356,Cc1cc(C)c(S(=O)(=O)NCCn2ccc3ccccc32)c(C)c1,0,0.31208938,9205 -13373,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12,0,0.4166323,5239 -13393,CCc1ccc(C(=O)COC(=O)c2cccs2)cc1,0,0.21690536,15153 -13398,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC,0,0.389473,6064 -13415,Cc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,0,0.18041033,17987 -13418,O=C1CSC(c2cccnc2)N1c1ccc(F)cc1,0,0.174965,18414 -13434,COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N,0,0.2647536,11859 -13440,Cc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1,0,0.2546401,12479 -13449,COc1ccc(NC(=O)c2cccnc2Nc2ccccc2)cc1,0,0.45913664,4192 -13461,Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1C,0,0.1391138,20908 -13463,CS(=O)(=O)NCCSCc1c(Cl)cccc1Cl,0,0.24461238,13181 -13487,CCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1C,0,0.10963733,22582 -13507,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1cc(OC)ccc1OC,0,0.12020248,22060 -13529,CCc1ccc(N2C(=O)CC(N3CCC(C(=O)OC)CC3)C2=O)cc1,0,0.15107985,20150 -13531,O=C(/C=C/Nc1cccc(F)c1)c1ccco1,0,0.32048243,8734 -13532,COc1ccc(Cl)cc1C(=O)NCCN(C)C,0,0.25739014,12333 -13533,COc1ccc(C2=CC(=O)OC3(CCCC3)O2)cc1,0,0.289483,10412 -13543,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1OC,0,0.32846144,8386 -13545,COc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1OC,0,0.4547095,4295 -13547,CCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.274627,11281 -13559,CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1,0,0.16032955,19507 -13591,Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1,0,0.20831119,15799 -13606,Cc1nc(-c2cccc(NS(C)(=O)=O)c2)cs1,0,0.14695925,20421 -13608,CCOC(=O)C1CCN(Cc2ccc(F)cc2F)CC1,0,0.20005491,16479 -13621,CC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.2944547,10144 -13622,O=C(CSCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19100182,17197 -13634,CCc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.24617465,13083 -13641,CCCOC(=O)c1ccc(NC(=O)COC)cc1,0,0.13116464,21414 -13663,COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-],1,0.6961347,822 -13667,CCC(Sc1ccccc1C(=O)O)C(=O)O,0,0.06563808,23957 -13675,CCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.2962297,10051 -13687,COc1ccccc1CNS(=O)(=O)c1ccc(C)cc1,0,0.37074813,6702 -13695,Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,0,0.70210385,781 -13700,Cc1nc2ccccc2n1C1CC(=O)N(N(C)C)C1=O,0,0.27159077,11464 -13719,COc1ccc2oc(=O)c(C(=O)N3c4ccccc4CC3C)cc2c1,0,0.41089842,5398 -13749,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,0,0.2835247,10750 -13751,COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.25684536,12358 -13769,Cc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.24584992,13103 -13782,COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1O,0,0.75378686,495 -13786,CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O,0,0.22622813,14514 -13789,CCC(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.16856016,18870 -13792,Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(C(N)=O)CC3)c2n1,0,0.23582621,13780 -13807,CCOC(CNC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1)OCC,0,0.5448298,2495 -13824,CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1,0,0.3938952,5924 -13825,CC(=O)Oc1cc2c(cc1Cl)C1(CC(c3ccccc3Cl)O2)CC(C)(C)NC(=S)N1,0,0.8031608,275 -13828,CC(C)(CO)N=Cc1c(O)[nH]c2ccccc12,0,0.43672168,4704 -13834,CC(C)n1c(-c2ccccc2F)n[nH]c1=S,0,0.23041925,14176 -13843,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1,0,0.18373208,17743 -13844,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1OC,0,0.099808514,22991 -13846,CCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.4081854,5478 -13850,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)O)ccc23)cc1,0,0.5220862,2886 -13856,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.22329868,14727 -13859,CCC(CC)NC(=O)Cc1ccccc1OC,0,0.25065988,12749 -13862,CC(C)CCNC(=O)C1CCC(=O)N1C(C)C,0,0.11120253,22520 -13877,O=C(NNC(=O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.56233525,2206 -13901,CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccc2F)CC1,0,0.09134145,23302 -13903,C=CCn1c(-c2cc(Cl)ccc2OC)n[nH]c1=S,0,0.2908836,10344 -13913,COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1,0,0.24975675,12815 -13915,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1cccc(C)c1,0,0.16806583,18908 -13922,CCCN1CCN(C(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)CC1,0,0.3126765,9174 -13925,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1,0,0.49251205,3471 -13928,CCOC(=O)N1CCN(C(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.20364642,16164 -13965,Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1,0,0.33201063,8221 -13972,Cc1ccc(C2=N/C(=C\N3CCCCC3)C(=O)O2)cc1,0,0.3419638,7791 -13979,Cc1cccnc1NC(=O)Nc1cccs1,0,0.28223604,10826 -14002,Cc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1,0,0.20612888,15964 -14016,COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1,0,0.3566862,7208 -14024,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1,0,0.18902558,17341 -14043,O=C(O)CCC(=O)NCc1ccc(C(=O)O)cc1,0,0.0385955,24150 -14047,CCN(c1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC,0,0.23868643,13600 -14051,COc1cc(C(=S)N2CCC(C)CC2)ccc1O,0,0.2656171,11808 -14059,O=C(c1ccc(F)cc1)N1CCC(N2CCOCC2)CC1,0,0.10254788,22879 -14067,COc1cc(OC)c(C2=NOC(C(=O)NCCc3ccccc3)C2)cc1Cl,0,0.46086022,4145 -14072,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1,0,0.20887968,15763 -14075,CCCC(CCC)C(=O)Nc1cccc(C(=O)O)c1,0,0.0720945,23847 -14087,Nc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCC3,0,0.8428275,157 -14090,COc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(OC)cc1Cl,0,0.12688021,21670 -14102,COc1cccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.12118203,22001 -14125,COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.37826186,6432 -14148,O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.3693521,6755 -14149,Cc1ccsc1/C=C(\C(=O)c1ccc(OC(C)C)cc1)c1nc2ccccc2o1,1,0.8431621,156 -14158,CC(=O)c1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.18401298,17722 -14173,COc1cccc(OC)c1OCCOc1ccccc1OC(C)C,0,0.33933502,7898 -14181,COc1ccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.29634762,10046 -14195,C=CCSc1nnc2c(n1)OC(c1ccccn1)N(C(C)=O)c1ccccc1-2,0,0.4419311,4581 -14208,CC(C)CN1C(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O,0,0.1961478,16775 -14210,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCC(C(N)=O)CC1,0,0.092128634,23272 -14223,CC1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.34178773,7802 -14225,COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(OC)cc3)C2)cc1,1,0.82570153,210 -14228,CC(C)(C)NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,0,0.31012988,9291 -14251,CCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21,0,0.10812324,22648 -14256,CC(C)(C)c1cc(CN2CCC(O)CC2)cc(C(C)(C)C)c1O,0,0.2998045,9848 -14261,O=C(O)CCCN=C1CCCc2ccccc2N1,0,0.20678876,15912 -14277,CCCOC(=S)Nc1ccccc1,0,0.34566543,7649 -14280,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCCO2)cc1,0,0.3900196,6052 -14284,CC1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.31728572,8933 -14288,COc1ccccc1C(=O)NC(C)c1ccccc1,0,0.3179367,8899 -14294,CSc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.3236175,8603 -14315,CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.25760123,12325 -14344,COc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.166626,19024 -14352,COC(=O)C1=C(C)NC(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F,0,0.2589609,12221 -14353,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.16519947,19139 -14356,CCCCCCc1nnc(N)s1,0,0.17630802,18315 -14383,COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1,0,0.5858177,1892 -14393,CC(C)OCC(O)CS(=O)Cc1ccccc1,0,0.21000968,15673 -14395,COc1ccc(C2C(C(=O)OCC3CCCO3)=C(C)NC3=C2C(=O)CC(c2ccco2)C3)cc1O,0,0.5110737,3119 -14406,CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O,0,0.1627132,19328 -14407,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.21006437,15666 -14419,COc1ccc(S(=O)(=O)NCCC(C)C)cc1C,0,0.15155187,20107 -14452,Fc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c(Cl)c1,0,0.5643319,2172 -14453,Cc1nnc(SCC(=O)NC2CCCC2)s1,0,0.1169405,22232 -14461,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(Br)cc2)n1C,0,0.0935167,23223 -14472,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1,0,0.22042796,14931 -14498,CCOc1ccccc1N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1,0,0.5129948,3084 -14505,CCCCNC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.3528471,7346 -14512,CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.19798085,16632 -14520,CC1=CCC2C(=O)N(c3ccc(C)cc3)C(=O)C2C1,0,0.3000521,9830 -14536,O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)NCCO)C(F)(F)F,0,0.22629553,14508 -14548,C=CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S,0,0.2417833,13397 -14580,CCCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O,0,0.16037595,19501 -14603,Cc1ccc(S(=O)(=O)NC(=NCC(=O)O)c2ccc(F)cc2)cc1,0,0.16808744,18906 -14621,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1F,0,0.44594884,4491 -14626,CC(NC(=O)C1CCCO1)c1ccccc1,0,0.2435186,13259 -14641,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,0,0.32372487,8599 -14656,Clc1ccc(Sc2ccc(/C=N/n3cnnc3)o2)cc1,0,0.4107074,5409 -14660,Brc1ccc2ncnc(NCc3ccccc3)c2c1,0,0.5386674,2586 -14667,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N(C)C)c1C,0,0.24878009,12884 -14688,CCCC(C)C(=O)Nc1ccc(Cl)cc1Cl,0,0.29806176,9956 -14694,Fc1ccccc1OCCCCSc1ncccn1,0,0.21213222,15510 -14722,CC(C)(C)c1ccc(COn2c(=O)c(-c3ccco3)[n+]([O-])c3ccccc32)cc1,0,0.46107617,4138 -14744,Cc1cccc(/C=N/n2c(C)nnc2C)c1,0,0.21919431,15012 -14754,CSc1cccc(NC(=O)CSc2ccc(C)cc2)c1,0,0.2607284,12102 -14758,CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2OC)CC1,0,0.39372775,5927 -14760,COC(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.50432265,3242 -14765,Cc1cccc(OCCCC(=O)NC(C)c2ccccc2)c1,0,0.3143392,9086 -14776,CCCOc1c(Br)cc(/C=N/O)cc1OC,0,0.56674486,2143 -14777,COc1ccc(O)c(/C=N/c2sc(C)c(C)c2C#N)c1,0,0.6299024,1381 -14803,CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,0,0.13318396,21305 -14827,O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1,0,0.15728489,19714 -14850,CCOc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1,0,0.20179923,16329 -14862,O=C1N(Cc2ccc(F)cc2Cl)c2ccccc2C12OCCCO2,0,0.3690175,6769 -14873,CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1O,0,0.56540227,2160 -14879,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1C,0,0.3008128,9792 -14900,Cn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.457087,4229 -14931,Cc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.20350742,16178 -14935,NC(=O)C1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.15641302,19774 -14940,CCN(CC)CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.31601548,9007 -14951,CCOc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,0,0.41002664,5434 -14953,Cc1cc(C)cc(OCC(=O)Nc2ccc(F)cc2)c1,0,0.23773594,13664 -14975,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.23471916,13858 -14994,CC(NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.28691053,10549 -15007,CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NC(C)CC)c1C,0,0.1657123,19092 -15010,CCOc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)on2)cc1,0,0.43862423,4653 -15014,COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1,0,0.15245092,20049 -15045,CC(=O)Cc1nsc(Nc2ccccc2)n1,0,0.27899683,11024 -15052,CCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.30074492,9797 -15072,CC1(C)C(=O)OC(C(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C1=O,0,0.21730897,15127 -15077,CCCNC(=O)c1csc2c1CCCCC2,0,0.23582026,13782 -15091,CCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.25393304,12518 -15117,CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.2996415,9858 -15124,CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,0,0.4432479,4548 -15160,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.104748935,22788 -15170,CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1,0,0.30283225,9670 -15173,CSc1ccc(Cn2nnc(C(=O)Nc3ccc(C)c(C)c3)c2N)cc1,0,0.3567889,7203 -15219,O=C(O)c1ccc(NC(CSCc2ccc(F)cc2)C(=O)O)c([N+](=O)[O-])c1,0,0.09306759,23238 -15276,O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2,0,0.10648887,22713 -15305,c1ccc(OCCOCCN2CCOCC2)cc1,0,0.20306885,16215 -15327,COc1ccc(NC(=O)Nc2ccccc2OC)cc1,0,0.30250308,9694 -15343,COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1,0,0.21676949,15161 -15348,CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.2618831,12040 -15352,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.20919155,15740 -15366,CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.2697595,11578 -15400,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc(F)c(F)cc1Cl,0,0.5503155,2403 -15417,CCSc1ccccc1C(=O)N1CCCC1,0,0.18295687,17810 -15420,CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1,0,0.27186823,11439 -15455,COc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1,0,0.15743786,19704 -15475,CC(Oc1ccc(Cl)cc1Cl)C(=O)OCn1nnc2ccccc2c1=O,0,0.39041758,6033 -15514,O=c1cc(C(F)(F)C(F)F)oc2ccccc12,0,0.29516822,10099 -15516,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1,0,0.13943703,20893 -15541,CCOC(=O)C1=NNC(C(=O)c2ccc(OC)cc2)C1c1ccccc1,0,0.33535764,8079 -15568,COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1,0,0.1868429,17494 -15572,CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2,0,0.12556732,21754 -15586,CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1,0,0.1746576,18438 -15611,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(Cl)cccc1Cl,0,0.30910766,9334 -15628,CCOC(=O)c1sc(Nc2ccc(C)cc2C)nc1C,0,0.4218851,5093 -15629,CCC(C)c1ccccc1NC(=O)C1CCCO1,0,0.24007696,13504 -15637,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3C)c12,0,0.13410671,21246 -15638,Cc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,0,0.1438203,20631 -15643,CC(C)Oc1ccc(C(=O)NC(C)(C)CO)cc1,0,0.2683098,11653 -15655,CC(C)(C)NC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.26422736,11893 -15680,CS(=O)(=O)Nc1ccc(C(=O)NC2CC3CCC2C3)cc1,0,0.1691494,18825 -15705,CC1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.21068747,15619 -15729,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1,0,0.20614001,15963 -15737,COc1ccc(C(=O)Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.62473,1447 -15739,COCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.16561235,19096 -15741,CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.23356935,13940 -15743,COCCCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.18222286,17862 -15755,C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)s1,0,0.39258662,5968 -15757,CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1,0,0.46075687,4150 -15758,Cc1ccc(O)c(C2=NCCNC(C(F)(F)F)=C2)c1,0,0.4381913,4668 -15771,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(O)c1,0,0.2863862,10581 -15772,Cc1oc2ccc(O)cc2c1C(=O)c1ccc(Cl)cc1,0,0.68237555,930 -15775,COc1ccc(-c2nc(CCNC(=O)c3ccc(Br)o3)cs2)cc1,0,0.22861077,14318 -15784,COc1ccc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.34789118,7559 -15786,COc1cc(S(=O)(=O)NC2CCCC2)ccc1F,0,0.17491087,18420 -15788,CC(CNC(=O)C1CCCCC1C(=O)O)c1ccccc1,0,0.1620315,19377 -15799,Cc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C,0,0.30186382,9733 -15815,O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1,0,0.2783174,11066 -15816,COc1ccccc1CCNC(=O)CCn1c(=O)oc2ccccc21,0,0.13519843,21178 -15825,CC(C)CC(=O)Nc1cc(NC(=O)CC(C)C)cc(C(=O)NC(C)(C)C)c1,0,0.21126913,15572 -15826,CC(C)Cn1cnc2sc3c(c2c1=N)CCCC3,0,0.51095253,3124 -15832,CCOc1cccc2sc(NC(=O)CC)nc12,0,0.42315322,5065 -15836,C/C(CC(C)(C)C1CCCCC1)=N\NC(N)=S,0,0.43690285,4695 -15837,CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1,0,0.27995592,10979 -15840,COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1,0,0.38746643,6135 -15865,O=C(Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.24411865,13217 -15870,CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1,0,0.48166996,3678 -15877,CCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22073425,14910 -15890,CCN(CC)CC(C(=O)N(CC)CC)P(=O)(c1ccccc1)c1ccccc1,0,0.23380314,13921 -15895,COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(F)cc1F,0,0.51453006,3048 -15907,COC(=O)NCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.18866697,17358 -15918,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C,0,0.38965848,6057 -15929,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,0,0.5120742,3104 -15955,CCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2,0,0.36240897,6997 -15965,Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1,0,0.73923343,583 -15966,O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12,0,0.59850496,1753 -15992,CC(C)(C)c1ccc(OCCON2C(=O)CCC2=O)c(Cl)c1,0,0.34000573,7875 -16010,COc1cccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)c1,0,0.5718814,2062 -16015,CSc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3F)CC2)cc1,0,0.24746318,12989 -16021,COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.5101826,3135 -16037,Cc1cc(Cl)c(OCCCSc2nc(C)cc(=O)[nH]2)c(Br)c1,0,0.450515,4389 -16040,Cc1cc(=O)[nH]c(SCCCOc2ccccc2Cl)n1,0,0.29346958,10196 -16043,CCOc1ccc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc1,0,0.52805614,2774 -16046,Cc1cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc2n1,0,0.38930845,6072 -16061,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C)CC1,0,0.24635191,13071 -16067,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C,0,0.35709113,7188 -16115,COc1ccc(OC)c(NC(=O)Cc2coc3cc(C)cc(C)c23)c1,0,0.37899685,6398 -16117,COc1cc(NC(=O)c2ccco2)ccc1NC(=O)C(C)C,0,0.18092006,17947 -16118,Cc1ccc(OC(=O)c2ccccc2P(=O)(O)O)cc1,0,0.28024513,10957 -16120,COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccn1,0,0.24067904,13468 -16129,CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1,0,0.538662,2587 -16131,COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.42523777,5007 -16133,COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC,0,0.13654427,21089 -16144,O=c1/c(=C/c2ccco2)sc2n1CN(c1cccc(Br)c1)CN=2,0,0.51767653,2973 -16159,C/C(=C\C(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.40058059,5724 -16176,Cc1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,0,0.34613958,7628 -16178,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.34413385,7718 -16188,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.18753137,17441 -16217,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccccc2F)CC1,0,0.24093764,13453 -16228,O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Cl)cc1Cl,0,0.46670032,4018 -16236,COC(=O)c1sc(S(=O)(=O)NCc2ccccc2)c(C(=O)OC)c1C,0,0.23301202,13973 -16241,Cc1cc(C)c(S(=O)(=O)c2ccccc2C(=O)O)c(C)c1,0,0.16479297,19170 -16249,COc1ccc(CCN2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC,0,0.2575224,12328 -16252,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1,0,0.30316404,9649 -16257,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C,0,0.09142336,23298 -16262,CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1,0,0.53026384,2739 -16270,Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1,0,0.1839506,17727 -16303,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1OC,0,0.25950143,12178 -16306,Cc1ccc(C)c(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1,0,0.3567536,7205 -16314,Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1,0,0.6181336,1523 -16325,COc1cccc(NS(=O)(=O)Cc2ccccc2)c1,0,0.18797089,17403 -16327,CC1(C)CC(=O)c2cc(C(=O)O)c(=O)n(-c3ccccc3)c2C1,0,0.095123135,23171 -16334,CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1,1,0.345782,7642 -16336,Cc1cc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.3534765,7330 -16362,CC(C)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.3395745,7894 -16368,CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.18863583,17361 -16373,COc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.33719414,7992 -16389,C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1,0,0.29423794,10151 -16403,CCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.5829023,1930 -16412,COc1cc(OC)c(CN2CCCCCCC2)cc1Br,0,0.27765688,11104 -16417,CC1CCCC(C)N1CCNC(=O)Nc1ccc(Cl)cc1,0,0.22931972,14265 -16421,CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1,0,0.19797193,16633 -16432,CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)N(CC)CC,0,0.26785693,11677 -16490,COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.36179957,7024 -16496,CCCN(CCC)C(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21,0,0.10188631,22910 -16520,O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nncn3n2)CC1,0,0.1644452,19197 -16534,C=CCN(C(=O)Cn1ncc2c1-c1cc(C)ccc1OC2)c1ccccc1,0,0.5463878,2479 -16544,COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O,1,0.8969795,64 -16569,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.15502778,19871 -16572,COc1cccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c1,0,0.24778633,12962 -16582,Cc1ccc(S(=O)(=O)/N=S(\C)CC2CC2(Cl)Cl)cc1,0,0.318321,8870 -16583,CCCN(CCC)C(=O)CC(c1ccccc1)c1ccc(C)cc1O,0,0.37278706,6623 -16587,CCc1ccc(CNC(=O)C2CCC(=O)N2C2CCCCC2)cc1,0,0.08934973,23364 -16590,O=C(CSCc1ccc(F)cc1)NCc1ccco1,0,0.07597945,23754 -16594,COc1ccc(CN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.18075226,17954 -16599,CCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.120701924,22036 -16620,Cc1ccc(NCc2ccccc2O)cc1,0,0.29992366,9838 -16626,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cnn(Cc2ccccc2)c1,0,0.19539243,16833 -16641,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1,0,0.24331236,13272 -16690,Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(C)no3)c2C)cc1,0,0.2990284,9896 -16691,Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)on1,0,0.27259243,11392 -16696,COc1ccc(-c2nc(CSCC(=O)N3CCN(C)CC3)c(C)o2)cc1OC,0,0.17343456,18521 -16704,Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1,0,0.44882014,4432 -16707,CCCN1Cc2cccc(C(=O)NC(C)c3cccs3)c2C1=O,0,0.24998146,12804 -16711,CCCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O,0,0.3432009,7748 -16715,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(C)c2)c1C,0,0.51166177,3111 -16742,CCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1,0,0.17929061,18066 -16755,COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1,0,0.47502345,3820 -16766,COc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c(OC)c1,0,0.5079641,3172 -16775,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccsc1,0,0.5565422,2292 -16793,CCn1cc(SCC(=O)N2CCOCC2)c2ccccc21,0,0.105926976,22735 -16812,CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1,0,0.53928685,2579 -16844,O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.16647083,19039 -16856,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1,0,0.28172585,10862 -16859,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.15624017,19791 -16860,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1Cl,0,0.34021795,7867 -16866,CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.21014282,15658 -16899,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.13644771,21096 -16910,CCOc1cc2[nH]c(=S)n(CCN3CCC(C)CC3)c(=O)c2cc1OCC,0,0.31719795,8942 -16931,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.1376661,21008 -16938,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.17746243,18237 -16958,Cc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1,0,0.21371448,15399 -16960,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1F,0,0.3504941,7447 -16982,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.3177787,8904 -17002,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.15367736,19958 -17018,COC(=O)c1sccc1NC(=S)N1CCCCC1,0,0.10232027,22894 -17028,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N,0,0.21551976,15250 -17041,CCN(CC)CCNC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1,0,0.18084827,17949 -17044,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.33793524,7953 -17049,CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1,0,0.28072003,10927 -17062,COC(=O)c1ccc2c(c1)N(C)C(=O)CS2,0,0.22484502,14590 -17068,CCCCN(C)C(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.15938008,19576 -17083,COC(=O)c1c[nH]n2c(=O)c(Cl)c(C)nc12,0,0.2725835,11395 -17084,CCOC(=O)c1sc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1N,0,0.47144237,3894 -17085,O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc(Cl)c1,0,0.34497756,7679 -17111,CCn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21,0,0.2898496,10391 -17115,COc1ccccc1NC(=O)/C=C/C(N)=O,0,0.5898442,1840 -17120,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCc2ccccc21,0,0.3323346,8212 -17121,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1C,0,0.57157594,2068 -17167,COc1ccccc1CNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.1479207,20368 -17175,CCOCCCNC(=O)C(NC(=O)CNC(C)=O)c1ccc(C)cc1,0,0.16380163,19248 -17184,COC(=O)c1nc2ccc(C)cn2c1F,0,0.24750836,12986 -17203,CCc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1,0,0.20684147,15909 -17204,CCCCn1nnc(NC(=O)CCC)n1,0,0.14841771,20335 -17209,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccc(Cl)cc1,0,0.1621938,19364 -17210,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OCC,0,0.15251914,20046 -17213,CCC1=Nc2cc(C(=O)NCCCOC)ccc2Sc2ccccc21,1,0.5638028,2183 -17244,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)c(OC)c1,0,0.1144439,22361 -17250,CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.43017647,4892 -17271,CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.30876046,9355 -17274,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,0,0.1734773,18517 -17306,O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1,0,0.41210353,5356 -17310,CCn1c(=O)cc(SCC(=O)NCc2ccc(C)cc2)c2ccccc21,0,0.2511133,12715 -17318,Nc1ccccc1Nc1ccncc1[N+](=O)[O-],0,0.3429287,7758 -17319,CC(=O)Nc1nonc1NC(=O)c1ccc(F)cc1,0,0.22192667,14822 -17342,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)ccc1F,0,0.46509883,4059 -17354,CC1CCN(c2c(NCC3CCC(C(=O)N4CCCC(C)C4)CC3)c(=O)c2=O)CC1,0,0.092548825,23258 -17365,CCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nnc(-c2ccc(SC)cc2)n1,0,0.079948,23658 -17381,CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)cc1,0,0.18081799,17951 -17385,COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccccc2)cc1Cl,0,0.48599833,3587 -17445,CC(C)CCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.10324929,22846 -17467,CCCCN(CCCC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1,0,0.24894187,12871 -17478,CCOC(=O)C1C(=O)NCC1c1ccccc1,0,0.25322688,12562 -17485,COc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,0,0.33528885,8086 -17489,CCN(Cc1ccccc1)C(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.24350724,13260 -17494,COC(CNC(=O)c1cc(C)nn1-c1ccccc1)OC,0,0.19387926,16950 -17513,COCCNC(=O)c1c[nH]n2c(=O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12,0,0.14528812,20531 -17518,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.11439835,22362 -17532,CCCOc1ccc(-c2nc(OCC)c3ccccc3n2)cc1,0,0.4559157,4264 -17569,CCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1,0,0.1155489,22304 -17609,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3ncnn3c2C)CC1,0,0.11998181,22069 -17612,COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1,0,0.20479225,16063 -17614,CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.18757372,17435 -17620,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OCC)cc2)o1,0,0.23084134,14142 -17625,CC(c1ccccn1)N(CCN(C)C)C(=S)Nc1ccccc1F,0,0.27546164,11239 -17639,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.18054914,17973 -17651,O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)CC1,0,0.14134409,20787 -17664,COc1cccc(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)c1,0,0.5496821,2415 -17675,COc1ccccc1N1CCN(C(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.17860626,18125 -17683,Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)OCCCl)s2)cc1,0,0.5687605,2112 -17686,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.186804,17498 -17697,COc1cccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c1,0,0.17822976,18149 -17701,CCC(C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.21909913,15025 -17703,COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2cccc(F)c2)cc1,0,0.2784899,11057 -17779,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN(CC)CC)c2c1C,0,0.2775689,11108 -17780,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(F)cc3)c2c1C,0,0.45514262,4284 -17796,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3)ccc21,0,0.1255087,21756 -17844,COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1,0,0.37583178,6521 -17852,CCCNC(=O)c1cc(C)no1,0,0.21904472,15028 -17861,CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.17400342,18478 -17865,CC1CCC(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)CC1,0,0.1522839,20060 -17873,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cc(C)cc(C)c2)c1C,0,0.5381707,2591 -17874,COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C,0,0.5184599,2952 -17879,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2)CC1,0,0.21893896,15036 -17882,CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)cc1,0,0.43979567,4629 -17900,Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.58542967,1899 -17913,CCCCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2,0,0.28388616,10728 -17926,CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OCC)cc4)cc3N)cc2c1C,1,0.6192716,1502 -17948,COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C,0,0.5154134,3023 -17954,CCOc1ccc(-c2cc(C)n3nc(C(N)=O)cc3n2)cc1,0,0.54193527,2535 -17985,COC(=O)c1cc(NC(=O)Nc2cc(OC)ccc2OC)cc(C(=O)OC)c1,0,0.37044957,6712 -18001,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccs1,0,0.27771074,11100 -18028,CNC(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.36252522,6987 -18030,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12,0,0.38056973,6347 -18075,O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2,0,0.41456893,5288 -18076,COC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.08919113,23371 -18084,Clc1ccc2noc(-c3ccccc3)c2c1,0,0.5420651,2532 -18104,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1c1ccccc1,0,0.26471144,11864 -18132,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCCCCC1,0,0.1955709,16822 -18149,COCCNC(=O)COc1ccccc1C,0,0.14154378,20775 -18163,COc1ccc(C)cc1NC(=O)Nc1ccccc1,0,0.36034396,7097 -18177,CN(C)S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1ccccc1,0,0.14060569,20825 -18178,CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC,0,0.29262948,10251 -18186,O=C(NCc1ccccn1)c1ccc(Cl)s1,0,0.24384893,13240 -18201,O=C(CSc1nnnn1-c1ccccc1)N1CCCc2ccccc21,0,0.22444421,14628 -18223,NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1,0,0.76352334,442 -18259,O=C(/C=C/Nc1cccc([N+](=O)[O-])c1)c1cccs1,0,0.33340025,8174 -18288,CC(=O)Nc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.10668607,22705 -18309,O=C(O)CSc1ccccc1C(=O)O,0,0.034986127,24160 -18312,CCOc1cc(OCC)cc(C(=O)O)c1,0,0.17069268,18705 -18314,CC(C)(CNc1ccc([N+](=O)[O-])cc1Cl)CNS(C)(=O)=O,0,0.21670373,15166 -18330,CC(C)Oc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)cc1,0,0.31382605,9106 -18337,CCCCC1CCC(C(=O)Nc2ccccc2)CC1,0,0.2652853,11831 -18339,Cc1ccc(-c2noc(CCCN3C(=O)c4ccccc4C3=O)n2)cc1,0,0.09602834,23130 -18347,Cc1cccc(C(CC(=O)O)n2cccc2)c1,0,0.15077592,20168 -18351,CCc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2,1,0.5394052,2575 -18380,C#CCn1c(=NC(=O)c2ccc(Cl)s2)sc2cccc(OC)c21,0,0.5336822,2667 -18403,COc1cc(/C=C2/C(=O)N=C(N)N2C)cc(OC)c1OC,0,0.52674156,2800 -18430,c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1,0,0.58766156,1869 -18431,CCCC(=O)Nc1ccc(Br)cn1,0,0.29823443,9945 -18445,COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2,0,0.20320752,16205 -18448,Nc1nc(SCc2c(Cl)cccc2Cl)n[nH]1,0,0.30334848,9635 -18450,CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N,1,0.8001471,291 -18461,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,0,0.27212858,11420 -18503,CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC)c1C,0,0.14789674,20372 -18506,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1)c1cccs1,0,0.18486857,17661 -18539,Cc1ccc(F)c(NC(=O)CCc2ccccc2)c1,0,0.36707583,6845 -18543,CCN(CC)CCCOc1ccc(C)cc1Br,0,0.4141155,5308 -18552,CCOC(=O)N1CCN(C(=S)NCCOC)CC1,0,0.2537387,12530 -18565,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,0,0.2568067,12362 -18574,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1,0,0.45551494,4277 -18623,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1,0,0.1717446,18635 -18641,Cc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1,0,0.3179848,8894 -18643,C=CCNC(=O)CCCOc1ccc(C)cc1,0,0.3123019,9187 -18650,CCOC(=O)c1ccccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.5756518,2013 -18654,CCC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,0,0.26332676,11956 -18687,COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C)cc1,0,0.5384342,2589 -18700,CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1,0,0.5985711,1752 -18716,O=C(NCc1cccnc1)c1cc2ccccc2oc1=O,0,0.2546829,12475 -18718,CCCN(CCC)C(=O)CP(=O)(c1ccccc1)c1ccccc1,0,0.26210096,12031 -18722,Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,0,0.7483405,524 -18752,COc1ccc(NC(=O)CSc2c(C)n[nH]c2C)cc1,0,0.27170998,11450 -18753,Cc1ccc(N2C(=O)CC(n3nc(C)cc3C)C2=O)cc1,0,0.34654006,7606 -18770,COC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1,0,0.51799816,2964 -18771,O=C1CCC([N+](=O)[O-])C(c2cccc(Cl)c2Cl)N1,0,0.27806497,11079 -18781,Cc1cc(OCCOc2cccc3cccnc23)cc(C)c1Cl,0,0.77694684,383 -18782,COc1ccc(-c2nc(-c3ccccc3)c(-c3cc([N+](=O)[O-])ccc3C)[nH]2)cc1OC,0,0.82989454,191 -18799,O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,0,0.41444567,5293 -18801,Cc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.32124045,8705 -18806,Oc1ccc(C(=S)N2CCCCCC2)cc1,0,0.3006672,9799 -18811,Cc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O,0,0.442223,4575 -18816,O=C(O)COc1cccc2ccccc12,0,0.17865205,18121 -18851,COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.20857173,15779 -18865,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)on1,0,0.54641885,2477 -18877,Cc1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.29120207,10328 -18888,CCOC(=O)C(C)On1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21,0,0.43601555,4726 -18907,COc1ccc(NC(=O)C2CCCO2)cc1OC,0,0.17298707,18558 -18926,Cc1ccc(NS(=O)(=O)c2ccccc2)c2c1CC(C)(C)O2,0,0.41851687,5180 -18935,COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl,0,0.5449943,2493 -18947,O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,0,0.39525518,5879 -18949,O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Cl,0,0.33379507,8153 -18951,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2cccc(C(F)(F)F)c2)o1,0,0.2009429,16395 -18953,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(F)cc2)o1,0,0.18723471,17464 -19034,CC(NC(=O)c1ccccc1F)C(=O)O,0,0.200356,16453 -19054,COc1ccc(C(=O)NCCNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.2951372,10101 -19064,Nc1c(-c2ccc(F)cc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1,0,0.41632107,5245 -19074,FC(F)(F)c1ccc(CN2CCCCCC2)cc1,0,0.26239565,12009 -19082,Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1,0,0.3715886,6675 -19088,O=C(CSCc1ccc(Cl)cc1)N1CCCCC1,0,0.17173715,18637 -19104,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.1895579,17299 -19110,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.14504944,20546 -19117,COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1,0,0.18974963,17285 -19125,CCOC(=O)C1CCCCN1Cc1ccc(F)cc1,0,0.1582513,19645 -19141,CCOC(=O)c1c(NC(=O)CCc2ccc(CC)o2)sc(C)c1C,0,0.32989037,8328 -19150,N#Cc1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1,0,0.48525786,3601 -19163,CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1,0,0.1884046,17381 -19178,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)NC1CCCCC1,0,0.19724374,16697 -19199,CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1,0,0.1771179,18255 -19201,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1,0,0.31470183,9070 -19209,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3cccs3)c21,0,0.38360414,6253 -19214,COc1ccc(NC(=O)Nc2ccc(F)cc2F)c(C)c1,0,0.477563,3767 -19254,CCC(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.3330797,8185 -19257,CC(C)(C)C(=O)Nc1nc2c(s1)COc1ccccc1-2,0,0.41277635,5340 -19311,CCC(C)n1cnc2c(=O)oc3ccccc3c21,0,0.42764255,4947 -19337,Cc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-],0,0.482322,3662 -19342,CSc1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1,0,0.30805758,9389 -19343,CCCCCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.22799973,14366 -19346,COc1ccc(-c2c(C)nn(Cc3ccccc3)c2N)cc1,0,0.5350151,2647 -19350,COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.30984685,9304 -19376,CCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1,0,0.18644251,17532 -19377,Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1,0,0.6403735,1287 -19401,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccccc1Br,0,0.26175472,12050 -19433,CC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1,0,0.22915852,14272 -19436,COc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC,0,0.7471642,529 -19437,O=C(CN1CCSCC1)N/N=C/c1ccc(F)c(F)c1,0,0.28405336,10720 -19454,O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,1,0.22449939,14620 -19459,CCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1,0,0.21551722,15251 -19464,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O,0,0.44307718,4556 -19472,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1,0,0.11931971,22105 -19484,O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1,0,0.2429307,13301 -19493,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2,0,0.5672726,2132 -19515,O=C(O)c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1,0,0.5473259,2465 -19527,CCCCCCCC(=O)NC(Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0,0.34787333,7561 -19532,CCN(CC)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21,0,0.38608512,6172 -19536,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1282283,21595 -19543,COc1ccc(-c2nc(CCNC(=O)c3cccs3)cs2)cc1,0,0.29370764,10180 -19556,CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.15024534,20202 -19560,Cc1ccccc1C1NS(=O)(=O)N=C1N,0,0.09831446,23038 -19568,COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC,0,0.4511926,4373 -19576,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Br)cc1,0,0.49843073,3354 -19581,COc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.35468116,7282 -19588,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S,0,0.32577667,8514 -19604,Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.31023568,9286 -19618,CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1-c1ccco1,0,0.22010337,14952 -19626,Nc1nc(SCc2ccccc2Cl)n[nH]1,0,0.23388241,13912 -19630,CC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2,0,0.49632576,3396 -19637,CCCc1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1,0,0.119528726,22092 -19654,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.41206345,5359 -19674,S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.2900266,10380 -19690,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.18021053,18004 -19712,CCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.30358905,9625 -19744,CC(C)C(=O)Nc1nnc(CCN2CCCCC2)s1,0,0.11423297,22372 -19760,CCC1CC2CC(NC(C)=O)C1C2,0,0.29272133,10244 -19765,C=CCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC,0,0.2622551,12017 -19783,CCOC(=O)c1ccc(N2C(=O)CC(Nc3ccc(CCO)cc3)C2=O)cc1,0,0.19616649,16773 -19808,COc1ccc2c(c1OC)C(=O)OC2Nc1ncccc1C,0,0.32903555,8360 -19813,OCc1ccc(O)c2ncccc12,1,0.75007474,514 -19814,Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.83821464,172 -19824,COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.21174663,15538 -19838,COc1ccc2c(C(=O)CN3CCC(C)CC3)c[nH]c2c1,0,0.16966887,18781 -19843,Cc1c(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.2561516,12400 -19854,CCOC(=O)CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.08630183,23461 -19867,Cc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.3250224,8552 -19886,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.19080894,17211 -19889,COc1nc(Oc2ccc(C(=O)O)cc2)nc(Oc2ccc(C(=O)O)cc2)n1,0,0.24469624,13175 -19897,COC(=O)Cc1c(C)nc2nc(NCc3ccccc3OC)[nH]n2c1=O,0,0.23254247,14014 -19902,CCCn1c(-c2cccs2)nc2nc3ccccc3nc21,0,0.5897459,1842 -19904,COc1ccc2nc(SCC(=O)NN)cc(C)c2c1,0,0.46765426,3988 -19917,CCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3,0,0.43894395,4643 -19938,O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1,0,0.34562403,7650 -19948,CCc1cc(C)c(O)c(CC)n1,0,0.31490442,9062 -19949,Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1,0,0.4769667,3775 -19957,Cc1nc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1,0,0.3555126,7250 -19961,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2Cl)CC1,0,0.17868546,18118 -19973,CCCCc1ccc(CC2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1,0,0.1777479,18202 -20000,COc1nc(OCCNC(C)=O)nc(N(C)C)n1,0,0.21493427,15309 -20022,CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C,0,0.67446774,982 -20026,Cc1ccc(-c2nnc(SCC#CCOC(=O)c3cccs3)o2)cc1,0,0.25854522,12258 -20038,COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1,0,0.51530993,3025 -20059,O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1,0,0.747209,528 -20063,C=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O,0,0.12407455,21842 -20064,O=c1c2[nH]c3ccccc3c2ncn1Cc1ccco1,0,0.30581167,9503 -20091,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccc(F)cc1,0,0.09656728,23105 -20097,COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1,0,0.40199804,5671 -20104,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.32716334,8450 -20106,CCOc1ccc(C(=O)CCC(=O)O)cc1,0,0.15988466,19538 -20123,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.101791754,22916 -20129,CCCc1cc(=O)n2[nH]c(-c3ccc(OC)cc3)nc2n1,0,0.41892257,5166 -20150,Cn1nc(-c2ccc(OCC(N)=O)cc2)c2ccccc2c1=O,0,0.2495733,12826 -20166,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1,0,0.43200272,4844 -20181,COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)c1,0,0.10774702,22665 -20191,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.21433891,15353 -20199,Cc1cc(=O)oc(C)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22981752,14219 -20218,Cc1cc(C)n(-c2nc(NCCC(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.3699225,6736 -20223,Cc1cc(C)cc(N2C(=O)CC(n3nc(C)cc3C)C2=O)c1,0,0.3963917,5832 -20229,O=C(c1sc2ccccc2c1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.2470695,13024 -20233,CCOn1c(SCC)nc2ccccc2c1=O,0,0.12674145,21675 -20234,CCOc1cccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)c1,0,0.6610902,1091 -20235,CC12CCC(C(=O)Nc3ccccc3)(C/C1=N\O)C2(C)C,0,0.21994634,14965 -20246,CCC(C)[C@H](NC(=O)NCc1ccccn1)C(=O)OC,0,0.17003712,18750 -20262,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,0,0.5525633,2362 -20277,CN(C)CCNc1oc(-c2cccc(Cl)c2)nc1C#N,0,0.39439774,5909 -20282,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.17148747,18654 -20285,Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCOCC3)n2)cc1,0,0.12611827,21716 -20308,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C(C)C)cc1,0,0.43521884,4747 -20318,COc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1,0,0.5049434,3232 -20320,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cnc[nH]4)CC3)sc2c1,0,0.3815529,6311 -20328,Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21,0,0.32782838,8416 -20337,CC(=Nc1ccccc1)c1sc2ccccc2c1O,0,0.60713893,1648 -20344,CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1,0,0.35386986,7313 -20354,CCOC(=O)c1ccc(NC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1,0,0.44829577,4443 -20379,CCOC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.32978597,8334 -20417,CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C,0,0.23258393,14011 -20426,CCCCCCC1CC(C)(/C(C)=N/NC(N)=O)OC1=O,0,0.23019096,14193 -20435,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c(OC)c1,0,0.13085581,21428 -20445,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1,0,0.17502001,18409 -20446,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.23222667,14039 -20447,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.19619231,16767 -20453,S=C(Nc1ccccc1)N1N=CCC1c1ccccc1,0,0.31725076,8936 -20456,CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21,0,0.5354246,2644 -20484,Cc1ccccc1-c1noc(CCC(=O)NCC2CCCO2)n1,0,0.1839979,17723 -20486,O=C(CCc1nc(-c2ccccc2)no1)NC1CCCCC1,0,0.08448571,23517 -20488,CCN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1,1,0.49282458,3465 -20529,CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2,0,0.6919366,859 -20541,CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C#N)c1C,0,0.39866564,5770 -20552,CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1,0,0.25334436,12555 -20560,COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCc2ccc(C#N)cc2)cc1,0,0.14222795,20745 -20564,CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc2ccccc2[nH]1,0,0.16829139,18886 -20574,CC(=O)Oc1ccc2oc(/C=C/N(C)C)c([N+](=O)[O-])c2c1,0,0.49719173,3383 -20585,COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)C)cc2oc1=O,0,0.21337308,15426 -20592,COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCCC1CCO,0,0.13611671,21113 -20598,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nc(O)c(Cc2ccccc2)c1=O,0,0.25859138,12254 -20620,COc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1,0,0.20844235,15787 -20635,CCOC(=O)c1sc(C)c(C(=O)NCC(C)(C)CN(C)C)c1N,0,0.2361768,13761 -20642,Cn1cnc([N+](=O)[O-])c1Nc1ccc(O)cc1,0,0.5180192,2962 -20651,CSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4,0,0.740054,575 -20663,Oc1ccccc1/C=N/n1cnnc1,0,0.28174618,10857 -20676,Cc1nc(SCC(N)=O)[nH]c(=O)c1CCC(C)C,0,0.03874329,24148 -20699,Cc1cc(Oc2ccc(C#N)cc2)nc(N2CCOCC2)n1,0,0.33823422,7944 -20709,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1Cl,0,0.5131715,3081 -20722,COc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.5197801,2930 -20731,COc1ccccc1Oc1c(C)oc2c(CN(C)C)c(O)ccc2c1=O,0,0.37041932,6714 -20780,C=CCn1c(O)c(C(CC)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.23445538,13874 -20781,C=CCn1c(O)c(C(CC)=NC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.21374097,15397 -20786,CCc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1,0,0.6458941,1228 -20808,CCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.35496005,7269 -20830,Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1,0,0.34183255,7799 -20858,CCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3,0,0.2268721,14456 -20902,CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,0,0.38634646,6167 -20958,CC(=O)OC1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2NC1=O,0,0.64840275,1201 -20967,CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,0,0.35627922,7216 -20973,CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CBr,0,0.5356727,2639 -20996,CN1CCN(c2nc(C#N)cc(-c3ccccc3)n2)CC1,0,0.28488714,10674 -20999,Cc1cc(NCCO)nc(-n2nc(C)cc2C)n1,0,0.30003613,9832 -21000,Cc1cc(Oc2ccccc2)nc(N2CCOCC2)n1,0,0.25167894,12672 -21007,CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1,0,0.7239372,662 -21036,CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.54966694,2416 -21047,N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCC1,0,0.36054045,7092 -21062,CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1,0,0.4924899,3472 -21070,CCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.2510803,12717 -21082,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)N1CCCCC1)c2NCCO,0,0.7389385,585 -21105,COc1ccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)cc1,0,0.21885872,15040 -21109,Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)sc21,0,0.25351992,12544 -21110,CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cc(C)ccc4n3)c2)CC1,0,0.19578727,16808 -21123,Cc1cc2c(=O)[nH]cnc2s1,0,0.378419,6422 -21139,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(Cl)cc2)n1,0,0.55555445,2310 -21142,CC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,0,0.31342903,9135 -21146,CC(C)=C1SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O,0,0.309295,9327 -21148,COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.15143326,20119 -21153,Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1,0,0.5395726,2572 -21163,CCCC1C2C(=O)N(c3ccccc3OCC)C(=O)C2ON1c1ccccc1,0,0.36248657,6988 -21183,COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)Nc2cccc(Cl)c2)c1,0,0.19557579,16820 -21190,CSCCC(N=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.3063067,9474 -21195,CCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C(=O)OC)=C(N)O2,0,0.3341052,8137 -21215,Cc1cc(Cl)c2c(c1)C1(NC(CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2,0,0.185264,17627 -21227,COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(C)cc34)CC2)cc1,0,0.54471165,2497 -21248,CC(C)NC(=O)CC1OC(=O)c2ccccc21,0,0.26151767,12059 -21250,COn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.42034292,5139 -21255,COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,0,0.2801782,10963 -21325,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)c1,0,0.23629136,13751 -21334,OCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3,0,0.57328004,2041 -21356,CCCCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.6335045,1343 -21371,CC(C)c1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1,0,0.3384504,7930 -21393,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)c(OC)c1,0,0.37787864,6445 -21395,COC(=O)[C@@H](NC(=O)NCc1ccccc1F)C(C)C,0,0.068394996,23917 -21406,CCC/C(O)=C1\C(=O)CCCC1=NCCCCCC(=O)O,0,0.15418428,19924 -21430,CCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,0,0.32292297,8639 -21438,COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1,0,0.70266414,773 -21442,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2cccs2)n1,0,0.38397717,6238 -21450,Cc1ccc(C(=O)CCC2CCCCC2=O)cc1,0,0.1732608,18539 -21458,Cn1c(N2CCNCC2)nc2ccccc21,0,0.3067644,9456 -21470,Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1,0,0.79973763,297 -21472,COC(=O)Cn1c2ccc(C)cc2c2nc(C)sc21,0,0.41966733,5152 -21539,CC(C)CCOC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.29183248,10295 -21562,Cc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1,0,0.5346546,2656 -21567,CCCCc1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.4439083,4533 -21574,CCCCC(C)n1[nH]c(=O)cc1N,0,0.17788234,18187 -21612,Cc1ccc(/C=N/n2cnnc2)s1,0,0.444956,4506 -21633,CCN(CCC(=O)O)c1ccccc1,0,0.17734824,18242 -21636,COc1cc(/C=N/NC(=O)c2nc(C)cc(C)n2)ccc1O,0,0.5244864,2839 -21641,CC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1,0,0.11274123,22440 -21693,COc1ccc(-c2csc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1,0,0.2888714,10441 -21715,CCCn1c(C2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21,0,0.41292858,5338 -21717,COc1ccc2c(c1OC)C(=O)OC2Nc1ncc(Br)cc1Br,0,0.6239015,1452 -21735,O=C(CN1CCNCC1)Nc1ccc(Oc2ccccc2)cc1,0,0.27139133,11478 -21747,CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.4484259,4438 -21749,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O,0,0.2272335,14427 -21755,COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2cccc(OC)c2OC)c1,0,0.3223081,8668 -21761,CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O,0,0.49795485,3364 -21775,CCN(CC)S(=O)(=O)c1cccc(-c2cn3cc(C)ccc3n2)c1,0,0.3351465,8091 -21800,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2,0,0.3275605,8428 -21841,CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O,0,0.6276192,1413 -21880,C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.18207972,17874 -21905,COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC,0,0.751262,510 -21912,CCC(CC)C1C(C#N)=C(N)Oc2cc(C)oc(=O)c21,0,0.47515592,3817 -21918,COC(=O)CSc1nc2nc(C)c(Br)cc2[nH]1,0,0.1377524,21001 -21931,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1,0,0.27086437,11516 -21940,Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.29727837,9996 -21954,CCCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.17858976,18126 -21994,CCOc1ccc(OCCN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.3359844,8050 -22009,N#CCCn1c(SCC(=O)NCc2ccco2)nc2ccccc21,0,0.29189855,10290 -22025,CC(C)CCNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,0,0.13559161,21155 -22026,COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1,0,0.12061942,22040 -22034,Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1,0,0.54181457,2536 -22035,CC(=O)c1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20003976,16483 -22036,CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12,0,0.5307296,2728 -22061,CC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.5006774,3304 -22074,CSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.29814163,9951 -22083,CN(C)C(=O)CSCc1c(Cl)cccc1Cl,0,0.22717819,14435 -22125,Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCCCC3,0,0.16912657,18827 -22175,CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1,0,0.7362928,600 -22190,Cc1cc(C)c2c(N)c(-c3nc4ccccc4[nH]3)sc2n1,0,0.8478001,146 -22203,O=C(Nc1cc(Cl)ccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.24889046,12878 -22207,Cc1ccc(S(=O)(=O)NCc2cccnc2)s1,0,0.2346509,13862 -22235,COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1,0,0.47160247,3891 -22242,C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)o1,0,0.6373092,1320 -22280,Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl,0,0.28867745,10454 -22283,CCOc1ccccc1NC(=O)COn1nnc2ccc(Cl)cc21,0,0.39297774,5953 -22287,Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.2519439,12657 -22299,O=C(NCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17016375,18741 -22328,CCN(CC)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1,1,0.6458998,1227 -22334,COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1,0,0.12653475,21694 -22355,CCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C,0,0.41166183,5371 -22385,Cc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.20329879,16197 -22390,C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC,0,0.1427312,20708 -22401,COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1,0,0.27580318,11216 -22404,CCOc1ccccc1NC(=O)Cc1coc2cc(C)ccc12,0,0.49378183,3441 -22415,Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC(C)C5)c2cc1C,0,0.5471412,2469 -22422,CCOc1ccccc1N1CC(C(=O)N2CCc3ccccc3C2)CC1=O,0,0.3196446,8786 -22432,COc1ccc(C(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.123410575,21878 -22461,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.2813207,10888 -22463,Cc1csc(NC(=O)C2CCCC2)n1,0,0.24405342,13223 -22464,CSc1ccccc1C(=O)Nc1ncc(C)s1,0,0.3482346,7547 -22470,Cc1cccc(C)c1NC(=O)COC(=O)c1ccco1,0,0.118532665,22144 -22471,C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCC(C)C3,1,0.41763923,5209 -22486,Cc1cc2oc(=O)cc(COC(=O)c3n[nH]c4ccccc34)c2cc1C,0,0.33924085,7902 -22524,C=CCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21,0,0.3036029,9624 -22527,Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1,0,0.6074012,1641 -22540,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)c3ccccc3OC)[nH]c2c1,0,0.13383238,21265 -22548,OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,1,0.77872455,375 -22575,COc1ccc2c(c1)C(=O)N(c1ccccc1)C(=O)C2,0,0.5824696,1935 -22584,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl,0,0.28429386,10713 -22589,Cc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.13341273,21293 -22590,CN(CC(=O)Nc1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1,0,0.48758492,3564 -22591,CCCCCCCCN=C1NC(=O)CS1,0,0.27722988,11129 -22632,COc1ccc(CC(=O)Nc2nnc(C)s2)cc1,0,0.19452049,16897 -22635,CCC(CC)c1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1,0,0.10883067,22617 -22651,CC(C)CSc1nc2ccccc2c(=O)[nH]1,0,0.12539886,21761 -22668,CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,0,0.36411664,6930 -22681,O=C(NC1CCC(O)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.20597452,15974 -22683,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1CCc1ccc(F)cc1,0,0.16196525,19381 -22688,CC1CN(C(=O)CSc2nc(-c3ccc(F)cc3)cs2)CC(C)O1,0,0.112766586,22437 -22694,O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1,0,0.35036597,7453 -22739,CCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.3076776,9408 -22753,CCOC(=O)c1cc(C(=O)OCC)cc(-n2cc(O)c(C(=O)OCC)n2)c1,0,0.2656038,11809 -22763,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.07261649,23840 -22784,COc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1,0,0.4412408,4596 -22810,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2Cl)c1,0,0.23926732,13559 -22840,CCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1,0,0.29493997,10113 -22854,CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.49310252,3461 -22859,O=[N+]([O-])c1ccc(Oc2cccc(F)c2)c2ccncc12,0,0.5616831,2215 -22889,CCOc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2cccnc2)cc1,0,0.21551576,15252 -22900,COc1ccccc1CNC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.19331783,17006 -22901,CCOc1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1,0,0.24629171,13077 -22912,Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2N)no1,0,0.13491227,21195 -22917,Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.5359466,2634 -22924,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1,0,0.19312783,17023 -22942,COc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.2295665,14240 -22954,CCC(C)N(C(=O)CSc1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,0,0.1506208,20177 -22972,CNC(=O)Nc1ccc(Cl)cc1,0,0.28434423,10711 -22993,CC12CCC(c3c(CO)nn(-c4ccccc4)c31)C2(C)C,0,0.25204602,12646 -22995,CC1CN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC(C)O1,0,0.09658082,23103 -22996,Cc1cc(C(=O)NNC(=S)NCc2ccco2)nn1C,0,0.27876073,11038 -22999,COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1,0,0.5715817,2067 -23011,CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl,0,0.47289303,3854 -23064,Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1N,0,0.28208557,10836 -23066,COCCNC(=O)COc1ncnc2ccc(Br)cc12,0,0.19568329,16817 -23071,COCCN(C(=O)CN1CCCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16459632,19187 -23098,CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1C,0,0.17062691,18710 -23145,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.21024586,15648 -23153,COc1cc(OC)c(OC)cc1/C=C1/C(=O)N=C(N)N1C,0,0.51437867,3052 -23156,CCC(C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)cc1,0,0.362052,7016 -23160,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(Cl)cc2)c1C,0,0.49363917,3445 -23193,CC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.13119848,21410 -23224,COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C,0,0.4595113,4185 -23261,CC1(C)Cc2cccc(OCC(N)=O)c2O1,0,0.16288769,19314 -23265,Cc1cc(C(=O)OCC(=O)NCCC(C)C)c2ccccc2n1,0,0.15263933,20037 -23282,Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0,0.16152765,19422 -23286,O=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F,0,0.25853974,12260 -23302,CCOc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(N)=O,0,0.45006892,4401 -23303,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1,1,0.47047696,3917 -23317,O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1,0,0.22153951,14854 -23326,CC(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.22215475,14810 -23349,O=C(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.26557255,11811 -23359,COc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1,0,0.22124112,14877 -23368,Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)[nH]c(=O)c12,0,0.7062592,752 -23374,Cc1cnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,0,0.3512585,7413 -23398,Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.25380376,12524 -23424,COc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1,0,0.23812969,13639 -23430,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.25680584,12363 -23436,O=C(COC(=O)c1cnccn1)NCc1ccccc1,0,0.20732664,15866 -23441,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.46555132,4048 -23470,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCCCC1,0,0.17989041,18022 -23497,O=C(c1cc2c(s1)CCC2)N1CCN(c2ccccc2)CC1,0,0.24923669,12857 -23507,COc1cccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1,0,0.45258906,4337 -23521,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.3475963,7569 -23523,Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1,0,0.46394104,4088 -23576,N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.3052706,9539 -23586,CCN(CC(=O)Nc1ccccc1OC)C(=O)Cn1cnc2ccccc2c1=O,0,0.23024221,14185 -23603,Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1,0,0.3360817,8044 -23609,CCC1CCCCN1C(=O)COC(=O)c1n[nH]c2ccccc12,0,0.12000675,22066 -23646,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1,0,0.48844203,3543 -23691,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccccc12,0,0.39631665,5834 -23693,CC(C)N(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)C(C)C,0,0.2518359,12664 -23699,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)o1,0,0.58920723,1853 -23722,CCOC(=O)/C=C1\NC(=O)C(C)S1,0,0.19167024,17148 -23746,CSc1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1,0,0.14816287,20354 -23786,Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NC(C)C(C)C)cc1,0,0.13341407,21292 -23797,COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC,0,0.38059744,6344 -23820,O=C(O)c1cccc2cccnc12,0,0.27173105,11446 -23826,CSCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12,0,0.42601246,4993 -23847,Oc1c(Br)cc(C2N=C(c3ccccc3Cl)NO2)cc1Br,0,0.6160035,1542 -23878,Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3,0,0.4750066,3821 -23891,CCCc1cc(=O)[nH]c(SCc2cc(Cl)ccc2OC(F)F)n1,0,0.262454,12003 -23922,Cc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1,0,0.64186335,1276 -23930,CCCCNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.15549788,19843 -23947,CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(OC)ccc1OC,0,0.21077989,15612 -23952,COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1,0,0.2548489,12465 -23965,CCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.15592737,19813 -23985,CC1CCC/C(=N\NC(=S)NCc2ccccc2)C1,0,0.49775422,3371 -23990,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccn2)c1C,0,0.28238532,10818 -24003,Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1,0,0.52698594,2796 -24021,N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1,0,0.26116252,12076 -24028,CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3c(C)c(C)cc1c32,0,0.7022469,777 -24029,CCOc1ccc(CN2CCCN(C)CC2)cc1,0,0.285638,10630 -24033,C=CCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.58394045,1916 -24045,Nc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1-c1ccccc1,0,0.2228628,14766 -24065,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.3370309,8000 -24066,Cc1ccc(N/C(N)=N/c2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.2913062,10323 -24077,CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.33786282,7959 -24081,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19936968,16531 -24100,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl,0,0.4796305,3719 -24103,C=CCc1cccc(Cl)c1OCCON1C(=O)CCC1=O,0,0.28538024,10648 -24114,CC(=O)Nc1ccc2[nH]c(C)c(CC=C(Cl)Cl)c(=O)c2c1,0,0.61230123,1580 -24135,O=C(O)c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1,0,0.14237253,20733 -24166,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)no1,0,0.25879684,12234 -24167,Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1,0,0.60349584,1693 -24174,CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1,0,0.38239038,6290 -24192,Fc1ccc(-c2n[nH]c(=S)n2CC2CCCO2)cc1,0,0.12640698,21702 -24204,COc1ccc(CSc2nnnn2-c2ccccc2)cc1,0,0.25442848,12493 -24225,CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.2224772,14793 -24226,CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O,0,0.08331508,23562 -24232,COc1ccccc1CNC(=O)c1cnccn1,0,0.20287749,16237 -24233,CC1(C)N=C(N)NC(Nc2cccc(Br)c2)=N1,0,0.2723982,11404 -24247,COc1ccc(CC(=O)NCc2cccs2)cc1OC,0,0.30600858,9491 -24248,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1,0,0.6152629,1550 -24255,Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.16521941,19135 -24296,C#CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,0,0.2975373,9979 -24301,O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(Cl)c(Cl)c1,0,0.36263934,6978 -24318,Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1,0,0.137018,21061 -24336,Cc1c(NC(=O)C(C)Sc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.21390077,15385 -24363,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1,0,0.49920678,3343 -24371,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(N2CCCCC2)cc1,0,0.21802297,15080 -24384,CC1CCC(NCC(O)c2ccccc2)CC1,0,0.3361608,8039 -24415,Cc1cc(-c2csc(N)n2)c(C)n1C,0,0.50417984,3247 -24426,O=C(O)CSc1cnc2ccccc2n1,0,0.095869415,23138 -24441,O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.19175354,17133 -24446,CC(C)N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N,0,0.4316529,4854 -24449,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1,0,0.071842365,23855 -24464,CC(C)Cn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.26526383,11832 -24494,COCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,0,0.16339695,19269 -24524,Cc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)[nH]c2c1,1,0.2253911,14557 -24531,N#CC1=C(N)N(c2ccccc2)C(=O)C1,0,0.3019361,9729 -24539,COc1ccc(Cl)cc1NC(=O)C(C)Sc1n[nH]c(N)n1,0,0.25983542,12155 -24540,COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O,0,0.19504888,16861 -24594,Fc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1,0,0.18950352,17303 -24601,COc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)cc(OC)c1OC,0,0.42428112,5032 -24602,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccccc1,0,0.215434,15262 -24649,COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)C2,0,0.6307662,1371 -24664,COc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.07068206,23880 -24665,CCOC(=O)Nc1ccc(C)cc1C,0,0.1712815,18672 -24678,CCc1ccc(NC(=O)c2ccc3nc(N)sc3c2)cc1,0,0.5070025,3185 -24680,Cn1c(N)c(C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c(=O)n(C)c1=O,0,0.11821662,22167 -24693,CCC(C)NC(=O)CO/N=C/c1ccc(C(=O)OC)cc1,0,0.19618437,16769 -24735,c1nnc(NC2=NCCC2)s1,0,0.21515504,15288 -24738,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)NC1CCS(=O)(=O)C1,0,0.14059228,20828 -24743,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1,0,0.27103978,11501 -24754,Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1,0,0.5680157,2126 -24778,CCN(CC)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.20386739,16142 -24818,Cc1ccc2nc(SCc3nnc(-c4ccccc4Br)o3)[nH]c2c1,0,0.2334558,13948 -24844,Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1F,0,0.08873668,23388 -24858,Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1,0,0.18204792,17878 -24879,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1,0,0.16654558,19031 -24893,CCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C,0,0.3362346,8035 -24923,COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.22788319,14376 -24940,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.3229116,8640 -24963,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,0,0.21490718,15312 -24967,CCOC(=O)c1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,0,0.39196306,5989 -24994,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.53433365,2658 -24998,COC(=O)c1ccc(CSc2nnc(Nc3cccc(OC)c3)s2)o1,0,0.31022766,9287 -25007,COc1ccccc1CNc1ccc(C(=O)O)cc1,0,0.20908502,15745 -25049,C=CCn1c(SCC(=O)NC)nc2sc3c(c2c1=O)CCC3,0,0.21799196,15082 -25052,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.3442018,7715 -25062,O=C(COc1ccccc1)NC1=NCCS1,0,0.24881841,12881 -25100,N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1,0,0.7013786,786 -25111,C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1,0,0.35501698,7267 -25123,O=[N+]([O-])c1ccc2c(c1)nnn2O,0,0.19404595,16932 -25127,CC(=O)N1Cc2ccccc2CC1C(=O)O,0,0.17242508,18595 -25179,O=C(ONC1=NCCCCC1)c1ccc(Cl)cc1,0,0.22371547,14701 -25191,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1,0,0.2396089,13537 -25203,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1C,0,0.20801711,15815 -25204,O=C1NC2(CCCc3ccccc32)C(=O)N1CCOc1ccc(Br)cc1,0,0.38000846,6365 -25234,CC(C)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.16648366,19037 -25255,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.36921975,6762 -25256,CCCNC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.15069777,20171 -25285,CCc1cccc(CC)c1-n1c(SCn2nnc3ccccc3c2=O)nnc1-c1cccnc1,0,0.34502605,7676 -25298,CCOC(=O)c1ccccc1-n1c(C)cc(C2N=C(N)Nc3nc4ccccc4n32)c1C,0,0.5534055,2349 -25332,C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O,0,0.24353543,13258 -25420,CC1CCCC(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)C1C,0,0.17759107,18220 -25465,CCOc1ccc(-c2onc(C(F)(F)F)c2-c2cscn2)c(O)c1,0,0.6711532,1010 -25467,Cc1ccc(C2=N/C(=C\N(C)C)C(=O)O2)cc1,0,0.3078638,9396 -25468,O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccccc2)N1,0,0.7017107,784 -25470,c1ccc(Nc2nc3ccccc3o2)cc1,0,0.40015906,5735 -25492,O=S(=O)(Nc1ccncc1)c1ccc(Cl)cc1,0,0.322409,8664 -25502,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC,0,0.23642258,13740 -25509,Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12,0,0.43998206,4625 -25521,Cc1ccc(C(=O)Nc2nnc(C)s2)o1,0,0.20743951,15855 -25536,CC1CCCCC1NC(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.125743,21742 -25538,CC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.20938458,15730 -25583,CCC(C)NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.20247135,16266 -25585,COC(=O)c1ccccc1NC1CC(=O)N(c2c(C)cccc2C)C1=O,0,0.34104767,7829 -25595,N#CCc1c(C#N)c(N)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C#N,0,0.3729203,6619 -25613,O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.14292595,20692 -25626,COc1ccc(CCNCc2ccncc2)cc1OC,0,0.28103003,10909 -25636,C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O,0,0.755676,482 -25641,Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2nonc2N)o1,0,0.6456829,1230 -25642,O=C(N/N=C/C=C/c1ccccc1)c1n[nH]c2c1CCC2,1,0.68325096,927 -25655,CCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.14760193,20386 -25660,O=C(O)C1CC(c2ccc(F)cc2)=NO1,0,0.289242,10423 -25685,COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)cc(OC)c1OC,0,0.30901796,9337 -25688,NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.18197824,17884 -25716,CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.13891286,20920 -25723,Cc1ccc(-n2c(C)cc(/C([O-])=C(/C(=S)Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1,0,0.4601287,4170 -25778,CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1,0,0.24781965,12961 -25779,CN1CCN(CC(=O)O)CC1,0,0.15472135,19888 -25818,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2=O)cc1,0,0.30123895,9769 -25821,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1,0,0.46661913,4023 -25823,O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.2385191,13615 -25834,COc1ccc(NC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl,0,0.45514816,4283 -25839,COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1OC,0,0.4641026,4084 -25852,Cc1ccc(C(=O)NCC(C)(C)N2CCOCC2)s1,0,0.23745653,13683 -25858,COC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1,0,0.2328206,13991 -25873,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.4155216,5266 -25874,CCOc1ccc(OCCCC(=O)O)cc1,0,0.14874539,20317 -25906,COc1ccccc1NS(=O)(=O)c1ccc(O)cc1,0,0.3894891,6062 -25939,CC(=O)NCC(=O)OCC(=O)c1ccccc1,0,0.16217647,19366 -25947,O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1,0,0.18754354,17438 -25953,Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-],0,0.6329548,1349 -25972,COc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.2511209,12714 -25992,COc1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1,0,0.15549856,19842 -25997,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1,0,0.25555658,12428 -26000,O=C(CNC(=O)c1ccccc1F)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.23733276,13687 -26002,NS(=O)(=O)c1ccc(CNC(=O)CCC2CCCCC2)cc1,0,0.17217508,18611 -26038,CCOC(=O)NC1(NCC(C)C)Oc2ccccc2O1,0,0.28399244,10721 -26046,Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O,0,0.65782136,1123 -26087,CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1F,0,0.24212225,13365 -26088,COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1,0,0.44181755,4587 -26112,COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CC2C)c1,0,0.18221769,17863 -26141,COc1ccc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2655725,11812 -26153,COc1ccc(OCCSc2n[nH]c(N)n2)cc1,0,0.2110424,15591 -26168,CC(c1ccco1)N(C(=O)c1ccc(C#N)cc1)c1ccccn1,0,0.36243016,6993 -26169,Cc1oc2c(C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1,0,0.724844,657 -26171,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(Br)cc12,0,0.42256576,5080 -26199,Cc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,0,0.27151287,11472 -26207,COCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,1,0.28568438,10627 -26222,CCOc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1,0,0.30047223,9808 -26230,O=C(O)CCCc1nc(-c2ccc(Cl)cc2)no1,0,0.083215475,23567 -26249,Cc1cc(C(=O)O)c(C)n1-c1ccccc1,0,0.17378716,18496 -26254,COc1ccc(CNC(=O)C(CCSC)NC(=O)c2ccco2)cc1,0,0.11867323,22140 -26257,CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccco2)cc1,0,0.23249571,14020 -26266,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.06711545,23932 -26276,COc1cccc(NC(=O)C(NCCC(C)C)c2ccccc2)c1,0,0.21641435,15187 -26281,O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.24927755,12852 -26291,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCc1ccco1,0,0.17555931,18372 -26293,S=c1[nH]nc(-c2ccc(Br)o2)n1Cc1ccccc1,0,0.23539242,13810 -26300,CC1(C)NC(=O)N(CC(=O)O)C1=O,0,0.12706782,21655 -26304,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(F)cc1,0,0.19089751,17206 -26319,Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCCc3ccccc32)c1,0,0.6129352,1574 -26340,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1C,0,0.15423618,19918 -26349,O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12,0,0.40655378,5528 -26358,CCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2c1,0,0.53065264,2729 -26366,COC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.13817991,20971 -26369,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.24225375,13353 -26380,O=C(O)c1ccccc1C(=O)c1cc(F)ccc1F,0,0.14494051,20552 -26403,COc1ccccc1N1CCN(Cc2cc(C)c(C)cc2O)CC1,0,0.49139234,3486 -26404,COc1c(C)cccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.3866151,6159 -26416,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(Cl)cc(Cl)c1,0,0.20898663,15755 -26423,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc(Cl)cc2)c1,0,0.29323712,10206 -26461,CCCCn1c(SCC(=O)c2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21,0,0.3716514,6671 -26477,NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22067688,14914 -26481,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c2ccccc2F)cc1,0,0.5941766,1793 -26484,O=C(Nc1ccccc1F)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.29772937,9971 -26487,Cc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.14398216,20616 -26502,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.17057632,18713 -26518,COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(C)cc3)cc2)c1,0,0.31907508,8820 -26528,COc1ccc(N=c2sc3ccccc3n2C)cc1,0,0.5740455,2030 -26547,CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2cc(OC)ccc12,0,0.50141466,3295 -26552,O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.67698544,970 -26553,C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.29958156,9867 -26572,CSC(=NNC(=O)c1ccccc1O)SC,0,0.8107688,251 -26575,Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.46995288,3929 -26577,Cc1ccc(S(=O)(=O)/N=S(/C)c2ccccc2)cc1,0,0.37653035,6499 -26578,CCCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1,0,0.30317232,9648 -26579,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1,0,0.33309135,8183 -26601,CN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1,0,0.10107504,22941 -26615,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccccc2)nc2ccccc12,0,0.5934346,1798 -26616,Cc1ccc(S(=O)(=O)N/N=C/c2cn(C)nc2C)cc1,0,0.3822785,6292 -26638,Cc1ccnc2nc(C(=O)Nc3nccs3)nn12,0,0.21242581,15492 -26642,COc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)n[nH]2)cc1,0,0.3082217,9380 -26650,Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1,0,0.48606482,3586 -26657,Cn1nnnc1SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.07958148,23670 -26667,Cc1nc(S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n[nH]1,0,0.7406491,572 -26687,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1,0,0.24998206,12803 -26703,CCCN(CCC)S(=O)(=O)c1cnc(Cl)c(Cl)c1,0,0.21115632,15582 -26715,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)c1C#N,0,0.2764647,11175 -26730,COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C)on3)s2)cc1,0,0.31896317,8827 -26748,CCn1cc(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CC[C@]23C)c(C)n1,0,0.70917493,735 -26772,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,0,0.51286244,3087 -26775,CC(C)CC(=O)NC(=S)Nc1ccccn1,0,0.5543463,2329 -26789,CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C(c1cccc(O)c1)C1C(=O)N(c2ccc(C)c(C)c2)N=C1C,0,0.18933855,17313 -26795,COc1ccc(NC(=S)N/N=C2/CCCc3c(C)cc(C)cc32)cc1,0,0.7137176,711 -26800,CC(=O)Nc1ccc(S(=O)(=O)N(C)CCOCc2ccccc2)cc1,0,0.26999056,11567 -26811,Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.73623174,601 -26873,CCOc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.26063788,12108 -26882,NS(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.13623342,21106 -26929,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1,0,0.48553288,3594 -26930,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.5407627,2551 -26947,Nc1[nH]n2c(=O)c3c(nc2c1N=Nc1ccc(Cl)cc1)CCCC3,0,0.49170762,3481 -26987,Cc1ccccc1N(CC(=O)N/N=C/c1ccc(F)cc1)C(=O)c1ccccc1,0,0.44230714,4572 -27005,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl,0,0.23477021,13857 -27042,Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-],0,0.668748,1030 -27065,CCCn1c(CC)nc([N+](=O)[O-])c1Sc1ccc(C)cc1,0,0.5172416,2986 -27068,CCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12,0,0.6424338,1265 -27071,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C,0,0.4286696,4924 -27099,CCNC(=S)NNC(=O)c1ccccc1OC(F)F,0,0.23909047,13570 -27107,CCCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,0,0.33606496,8045 -27110,Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1,0,0.25212595,12639 -27111,CC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1,0,0.43346965,4790 -27167,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc3c2CCC(C)C3)c1,0,0.55430037,2330 -27197,CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1,0,0.38494048,6208 -27219,CCC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC,0,0.4181356,5194 -27221,O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1,0,0.612125,1582 -27225,CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(C)cc1,0,0.4437046,4536 -27234,CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(CC(C)=O)c(Br)c(OC)c(O)c12,0,0.43070886,4876 -27248,O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1,0,0.40701205,5511 -27249,Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl,0,0.46232265,4115 -27260,Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1,0,0.41098648,5395 -27263,Cc1ccc(SC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.1389142,20919 -27287,COC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1,0,0.2389993,13581 -27305,CCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.43162343,4855 -27316,Cc1cccc(-n2c(C)n[nH]c2=S)c1C,0,0.4533917,4322 -27338,O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)C(c1ccccc1)c1ccccc1,0,0.4866578,3578 -27344,Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,0,0.5895955,1846 -27348,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)N(C)C1=S,0,0.27841052,11061 -27376,Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.51328206,3075 -27382,COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,0,0.5356023,2640 -27393,CC(C)CNC(=S)NNC(=O)c1ccccc1OC(F)F,0,0.3275067,8431 -27400,Cc1c(Br)c(C(N)=O)nn1C,0,0.24466418,13178 -27407,COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1,0,0.3038281,9614 -27415,COc1ccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)cc1,1,0.37808043,6438 -27421,CCCNC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,0,0.5611142,2225 -27423,Cc1ccc(N2C(N)=C(C#N)C3(C(=O)N(C)c4ccccc43)C3=C2CC(C)(C)CC3=O)cc1Cl,0,0.10648819,22714 -27438,COc1nn(C(C)C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-],0,0.44747305,4462 -27459,Nc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12,0,0.8382395,171 -27460,COc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1,0,0.83423793,180 -27469,CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1,0,0.41582158,5256 -27509,CCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.29888192,9909 -27518,COc1ccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1,0,0.39204445,5988 -27538,Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1,0,0.49548134,3409 -27545,O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1,0,0.4170523,5223 -27567,CN1CCN(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,0,0.49287266,3464 -27589,O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)c2cccnc12,0,0.33796278,7952 -27598,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1,0,0.55922556,2251 -27607,N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN,0,0.5167451,2997 -27611,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.5374707,2606 -27614,Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1,1,0.75573283,481 -27615,CCOC(=O)c1cc(C(=O)Nc2ccccc2F)nn1C,0,0.24298005,13294 -27629,CN(C)C(=O)c1ccccc1Sc1ccc(Cl)cc1Cl,0,0.49938884,3341 -27632,Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1,0,0.39516282,5883 -27637,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21,0,0.33671895,8016 -27648,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.6348881,1334 -27674,Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,0,0.45894068,4197 -27715,COc1ccc(N=C2S/C(=C\c3ccc(C)o3)C(=O)N2CC(C)C)cc1,0,0.6982326,809 -27725,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.2513392,12701 -27736,CC1(C)CC(=O)C(N=Nc2cc(Cl)c(Cl)c(Cl)c2)=C(O)C1,0,0.468267,3964 -27742,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(C)cc1,0,0.5044769,3240 -27743,Cc1cccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)c1,0,0.4800481,3712 -27758,CCCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1,0,0.4481325,4445 -27789,CC(=O)c1ccc2c(ccc3ccccc32)c1,0,0.5346946,2655 -27793,CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC(C)C)c1C,0,0.27587765,11209 -27799,Cc1ccsc1/C=N/NC(=O)CSCc1ccc(Cl)cc1,0,0.5189048,2945 -27813,CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2)nc1-c1ccccc1,0,0.41986176,5149 -27819,CCOC(=O)NC(NCc1ccccc1Cl)(C(F)(F)F)C(F)(F)F,0,0.22633034,14505 -27822,Clc1ccc(-c2nnc(C3CCCCC3)o2)cc1,0,0.19068235,17223 -27835,O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1,0,0.4073637,5501 -27850,CCCOc1cccc(-c2cc(C(=O)NNC(=S)NCC)c3ccccc3n2)c1,0,0.4312211,4867 -27852,Cc1c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cnn1C,0,0.6135327,1566 -27909,Cc1occc1C(=O)NNC(=O)Cc1ccccc1,0,0.23298354,13975 -27938,CCCN1C(=O)/C(=C/c2ccc(C)s2)SC1=Nc1ccc(OC)cc1,0,0.6532663,1168 -27966,COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC,0,0.86868095,110 -27973,CCC(C)C1NC(=S)N(C2CCCCC2)C1=O,0,0.156643,19755 -27978,NNC(=O)c1cccc(COc2ccccc2Br)c1,0,0.24088715,13459 -27980,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C\c1ccco1,0,0.47706756,3772 -27986,Cc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1,0,0.15766098,19687 -28029,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccc(F)cc3)nc2n1,0,0.43207642,4840 -28030,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccc3F)nc2n1,0,0.46467692,4069 -28042,C=CCSc1nc2sc(-c3ccccc3)cc2c(=O)n1N,0,0.44692206,4471 -28061,COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br,0,0.39136878,6010 -28062,COc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1,0,0.24765466,12976 -28064,O=C1N=C2SCCN2/C1=C\c1c(Cl)cccc1Cl,0,0.35559022,7246 -28069,CCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.108365566,22636 -28085,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,0,0.45281196,4332 -28096,Cc1ccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)cc1,1,0.37541118,6540 -28100,CC(C)CNC(=S)NNC(=O)c1ccc(OC(F)F)cc1,0,0.31341678,9138 -28105,CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,0,0.6601796,1103 -28119,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1,0,0.50837785,3161 -28121,CCCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc(C(=O)OC)c1C,0,0.20331071,16194 -28125,CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.5642018,2176 -28133,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)NC(C)C)cc2)n1,0,0.26001525,12142 -28152,CC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1O,0,0.44568086,4497 -28153,CCC(=O)c1ccc(O)c(CC=C(C)C)c1,0,0.3554817,7252 -28167,Cc1scc(C(=O)NNC(=S)NCC2CCCO2)c1C,0,0.25359938,12539 -28168,Cc1ccc(C)c(OCC(=O)N/N=C/c2ccsc2)c1,0,0.41950655,5158 -28173,NNC(=O)c1cccc(COc2cccc(Br)c2)c1,0,0.22103944,14893 -28175,Cc1ccc(C2CC2C(=O)NN)cc1,0,0.28270242,10802 -28181,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,0,0.23313232,13962 -28197,O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCCCC1,0,0.24896874,12869 -28199,COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1,0,0.7464011,537 -28202,Cc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1,0,0.50590277,3211 -28203,COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1,0,0.77853954,376 -28223,CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1,0,0.18599258,17559 -28230,O=C(CCCl)Nc1cc(SCCO)cc([N+](=O)[O-])c1,0,0.70344126,770 -28241,CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C,1,0.6601912,1102 -28251,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1,0,0.28359634,10745 -28256,COc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1,0,0.66960764,1021 -28266,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,0,0.238251,13632 -28274,Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2,0,0.65417874,1162 -28278,CC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)C1CCCO1,0,0.25030872,12768 -28289,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1OC,0,0.7840664,354 -28298,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,0,0.17202127,18620 -28312,CC(C)CCNC(=S)NC1CCCC1,0,0.2893891,10416 -28333,Cc1ccc(C(=O)NN2CCOCC2)cc1,0,0.19334748,17001 -28339,O=C(NCc1ccccc1)c1cccc(COc2cccc(Cl)c2)c1,0,0.28633827,10587 -28349,Cc1ccccc1C(=O)NNC(=O)c1ccoc1C,0,0.27035534,11547 -28375,Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O,0,0.12526335,21765 -28391,C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl,0,0.6963379,821 -28403,Cc1cc(C)cc(NC(=O)N2CCCC2C(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.1760185,18330 -28408,COc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,0,0.049614895,24110 -28413,O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ncn[nH]1,0,0.39284754,5960 -28427,Cc1[nH]nc2c1C(c1ccsc1C)C(C#N)=C(N)O2,0,0.3892449,6077 -28428,CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1,0,0.51034164,3134 -28429,N#CC1=C(SCC(=O)Nc2nccs2)NC(=O)CC1c1ccccc1,0,0.41774803,5205 -28461,Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1,0,0.48318225,3649 -28470,Cc1cc(C)c(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)c(C)c1,0,0.033916175,24163 -28479,C/C(=N\NC(=O)c1ccc(Br)cc1)C1C(=O)c2ccccc2C1=O,0,0.6335028,1344 -28492,Cc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1,0,0.43858215,4656 -28504,COc1cc(NC(=O)CCC(=O)O)nc(OC)n1,0,0.13517489,21180 -28509,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.19560082,16819 -28519,CCOC(=O)CNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.09062038,23330 -28521,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,0,0.27797598,11084 -28532,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC,0,0.12747751,21637 -28546,CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1,0,0.37914777,6393 -28547,CCC(CC)NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18173654,17902 -28550,CC(C)OC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N,0,0.32197654,8680 -28561,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,0,0.16157344,19415 -28565,COc1ccc(C2C(C(=O)OCC(=O)NC(C)(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC,0,0.10925703,22599 -28582,COc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1OC,0,0.14073202,20818 -28604,CCOc1ccccc1N1CC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1=O,0,0.23107453,14128 -28642,CCC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.37593287,6519 -28656,COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(Br)cc1)C2=O,0,0.32251266,8658 -28676,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1ccccc1,0,0.37610513,6512 -28699,Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2,0,0.61297166,1573 -28706,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1,0,0.29417315,10155 -28716,COc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)cc1,0,0.3468395,7598 -28726,O=C(COc1ncnc2ccc(Br)cc12)NCc1ccc2c(c1)OCO2,0,0.34873822,7517 -28731,CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O,0,0.26952046,11587 -28767,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(O)c1,0,0.37507474,6551 -28785,Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.30366114,9622 -28790,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1ccccc1C,0,0.3210751,8715 -28810,CCCCOc1ccc(N2C(=O)CC(N(Cc3cn(C)nc3C)C(=S)Nc3ccccc3OC)C2=O)cc1,0,0.20223102,16286 -28822,CC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1C,0,0.49598792,3400 -28823,CCn1nc(C)cc1-c1n[nH]c(=S)n1N,0,0.18039005,17989 -28836,COc1ccc2c(c1)c(N=O)c(O)n2C,0,0.41125128,5386 -28842,CCC/C(=N/NC(=O)c1csc(C)c1C)c1ccc(Cl)s1,0,0.5900905,1835 -28843,C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(N2CCOCC2)cc1,0,0.44403312,4528 -28851,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Br)cc1,0,0.6875806,900 -28854,CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(F)cc2)CC1,0,0.6045821,1675 -28882,CCCCC,0,0.3275365,8429 -28885,CC(C)Nc1ccc(Nc2ccccc2)cc1,1,0.38206756,6298 -28899,S=C=S,0,0.3398932,7880 -28904,O=C1c2c(O)cccc2Cc2cccc(O)c21,0,0.6532614,1169 -28906,CC1=CCC2CC1C2(C)C,0,0.29657245,10036 -28912,Oc1cc(Cl)c(Cl)cc1Cl,0,0.40856606,5471 -28924,NCCNCCNCCN,0,0.30242229,9699 -28928,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0,0.532572,2692 -28943,CO,0,0.30784318,9398 -28987,CN(C)/N=N/c1nc[nH]c1C(N)=O,0,0.27180335,11442 -28991,ClC(Cl)Cl,0,0.35606,7224 -29016,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC,0,0.7568527,477 -29028,Clc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1Cl,0,0.34318262,7750 -29032,Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1,0,0.69455,838 -29061,Fc1ccccc1CNc1ccc(Cl)cc1,0,0.33177513,8235 -29062,Nc1c2c(=O)oc(-c3ccccc3)cc2nn1-c1ccccc1,1,0.52661926,2803 -29081,CCOC(=O)c1sc(N)nc1C(C)C,0,0.1986809,16577 -29101,Cc1cccc(C)c1-n1nnnc1C(C)(C)N=Cc1ccc(Cl)cc1,0,0.5794389,1973 -29104,CCOc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1,0,0.37446535,6564 -29111,CCn1c2ccccc2c2cc(NC(=O)COc3ccc(OC)cc3)ccc21,0,0.74406534,551 -29147,O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(F)cc1,0,0.47797993,3756 -29161,Cc1nccn1CCCN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S,0,0.41855958,5176 -29162,CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1,0,0.451472,4369 -29166,COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1,0,0.24057087,13474 -29182,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)CO1,0,0.19049363,17236 -29184,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1,0,0.31923717,8810 -29193,Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C,0,0.38839102,6107 -29198,COc1ccc(/C=N/NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1,0,0.71455777,705 -29213,CCSC(=O)CCCCCCCCCCCO,0,0.35424575,7300 -29226,COc1ccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.2742167,11297 -29227,CCOC(=O)C(NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(C)cc1)C(F)(F)F,0,0.40640724,5531 -29288,C/C(=N\NC(=O)CC(C)C)c1ccc(Cl)c(Cl)c1,0,0.33171228,8241 -29297,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/C(Cl)=C/c1ccccc1,0,0.5302687,2738 -29311,CCCOc1ncnc2c1[nH]c1ccccc12,0,0.4446169,4516 -29317,CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.13755357,21017 -29330,COc1ccc(OC)c(Nc2nc(N)nc(CSc3nnc(N)s3)n2)c1,0,0.24704605,13029 -29331,O=C1CC(c2ccccc2)n2nc(NC(=O)c3ccccc3)nc2N1,0,0.35219815,7379 -29344,COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1,0,0.49552372,3408 -29349,N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1ccccc1,0,0.695975,824 -29362,COC(=O)c1nc2nc(C)cc(=O)n2[nH]1,0,0.1816087,17911 -29371,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)no1,0,0.3108344,9259 -29378,Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1,0,0.1342776,21234 -29389,O=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.25726736,12341 -29393,COc1ccc(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1,0,0.35573614,7238 -29408,Cc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1,0,0.3344329,8126 -29429,CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1,0,0.1876957,17423 -29438,O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.3293312,8352 -29442,O=C(O)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,0,0.18685456,17493 -29458,O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.77172285,408 -29460,O=S(=O)(c1cccs1)N1CN(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.480481,3704 -29467,O=C1/C(=C/c2cccs2)SC(=S)N1c1ccccc1,0,0.6422784,1271 -29471,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.20457733,16077 -29479,Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)s2)cc1,0,0.65601224,1141 -29498,Cc1cccc(CSCc2nnc(N)s2)c1,0,0.12353946,21867 -29517,CCNC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.2645836,11872 -29519,O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1cccc(Cl)c1,0,0.8087138,258 -29529,CC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.35281044,7347 -29541,CCCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.5748144,2022 -29545,CN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.29104778,10338 -29554,CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2cc(C)ccc12,0,0.483917,3628 -29555,O=c1c2ccccc2nc(N/N=C/c2ccc(O)cc2)n1O,0,0.6469018,1215 -29557,Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1,0,0.7046072,764 -29562,O=C(CSc1nc2ccc(Cl)cc2[nH]1)c1ccc2c(c1)OCO2,0,0.25882787,12231 -29572,N#CC1=C(N)N(c2ccc(F)cc2)C(=O)C1,0,0.33054283,8293 -29579,COc1ccc(NC(=O)/C=C/C(=O)O)cc1Cl,0,0.38110226,6322 -29617,CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl,0,0.68334323,925 -29623,CC1CCN(c2nnc(NC(=O)Cn3c(=O)oc4ccccc43)s2)CC1,0,0.09074849,23321 -29626,Cc1ccc2[nH]c(=O)c(NC(N)=S)nc2c1,0,0.38387406,6243 -29647,CCOc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1,0,0.5149657,3034 -29650,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.18123394,17931 -29665,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1,0,0.40927306,5451 -29666,COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1,0,0.40927306,5452 -29667,Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)CC(=O)N2,0,0.20647171,15936 -29669,O=C(O)c1ccccc1Nc1ccccc1C(=O)O,0,0.16435342,19202 -29678,COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1OC,0,0.13885388,20924 -29684,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.15179043,20092 -29687,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.24504031,13152 -29694,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=O,0,0.26321766,11963 -29695,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)cc1,0,0.2807015,10928 -29696,COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1,0,0.27386123,11317 -29706,CCCCn1c(SCC(N)=O)nc2ccc(N3CCOCC3)cc2c1=O,0,0.15143026,20120 -29716,C/C(=N\NC(=O)c1ccccc1O)c1c(O)cc(C)oc1=O,1,0.6156101,1547 -29730,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.25204444,12647 -29736,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.3189013,8832 -29747,CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1,0,0.66533536,1062 -29755,Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.16644755,19042 -29761,COC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1C,0,0.12925124,21526 -29767,Cc1cccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c1,0,0.6135126,1567 -29787,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1OC,0,0.0895731,23357 -29812,CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.16758575,18946 -29828,Clc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1,0,0.8409171,160 -29849,COc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.5687134,2113 -29872,CCN(CC)C(=O)CSC1c2ccccc2C(=O)N1c1ccccc1,0,0.20147349,16361 -29873,CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N,0,0.50470316,3236 -29889,N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.1478106,20378 -29900,Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1,0,0.4010869,5701 -29903,CCCn1cnc2c(N)c(C)c(C)cc21,0,0.48354018,3639 -29904,Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(Cl)c2)c1Cl,0,0.3406672,7848 -29917,CCOc1c(Cl)cnn(-c2ccc(C)cc2)c1=O,0,0.4143471,5299 -29923,CN(C)/C=C(\C#N)C(=O)c1cccnc1Oc1ccc(F)cc1F,0,0.44086912,4601 -29937,CCC(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.2600681,12138 -29948,COc1ccc(C(=O)/C=C(/C)N(C)C)cc1,0,0.43633035,4714 -29962,Cc1cccc(C(C#N)c2nc3ccccc3nc2C(F)(F)F)c1,0,0.6577598,1124 -29964,CCOC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1-c1ccccc1,0,0.62075204,1485 -29980,O=S1(=O)CCN(Cc2ccccc2Cl)CC1,0,0.253866,12522 -30005,CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1,0,0.46174198,4126 -30047,COc1ccc(Oc2nc(C)cc(C)c2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.59979135,1735 -30049,N#Cc1ccccc1Sc1ccccc1N,0,0.37510213,6549 -30054,Cc1ccc(-c2nnc(C)c(N3CC(C)OC(C)C3)n2)cc1,0,0.19942126,16526 -30055,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1c(F)cccc1F,0,0.49691966,3387 -30061,CO/N=C(/CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.1754409,18377 -30073,N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1,0,0.6333048,1345 -30082,Cc1ccc(Sc2ccc(N)cc2C#N)cc1,0,0.62072355,1487 -30084,Cc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1,0,0.55384856,2340 -30089,CCOC(=O)CSc1cc(CS(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)n1,0,0.15019618,20207 -30095,COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2ccccc2)cc1,0,0.47012165,3924 -30101,COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1,0,0.51613384,3007 -30104,COC(=O)c1cc(C#N)c(Oc2ccc(OC)cc2)nc1C,0,0.37394002,6578 -30116,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCC(C)(C)C)n1,0,0.48200917,3667 -30117,COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.6619101,1083 -30127,Cc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1,0,0.7940467,323 -30131,CS(=O)c1ccccc1COC(=O)Nc1ccc(Cl)cc1,0,0.326583,8475 -30133,CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccc(C)cc2)CC1,0,0.2019561,16314 -30150,O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1,0,0.46441704,4074 -30163,CNc1nc(SC)nc2ccsc12,0,0.32896703,8366 -30174,COc1ccc(-n2cccc2C=O)cc1OC,0,0.46961957,3937 -30186,CCNc1cc(Cl)nc(SC)n1,0,0.29599,10065 -30190,CO/N=C/c1ccc(Oc2ccc(C)cc2)nc1,0,0.517256,2985 -30193,Cc1ncc(N=Nc2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1,0,0.5571024,2283 -30199,CC(C)Oc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,0,0.51513004,3030 -30225,O=C(N/N=C\c1ccccc1)c1sccc1-n1cccc1,0,0.50349927,3263 -30239,CC1CN(c2nc(-c3ccccc3)nnc2-c2ccccc2)CC(C)O1,0,0.19441597,16906 -30247,O=C(CSc1nccn1-c1ccccc1)c1ccc(Br)cc1,0,0.3239919,8589 -30254,COc1cccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)c1,0,0.30063942,9802 -30263,O=C(N/N=C\c1ccc(Cl)cc1Cl)c1sccc1-n1cccc1,0,0.7336851,612 -30268,Cc1cc(Cl)ccc1Oc1ncnc2oc(-c3ccccc3)cc12,0,0.75966394,464 -30286,O=c1c2ccsc2ncn1Cc1cccc(C(F)(F)F)c1,0,0.32859406,8380 -30291,COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1/C=N/O,0,0.70149165,785 -30293,Cc1cccc(Cn2cnc3sccc3c2=O)c1,0,0.3311171,8270 -30302,O=c1c2ccccc2nc2n1C(CSc1ccc(Cl)cc1)CN2,0,0.21483505,15320 -30320,Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1,0,0.57021016,2091 -30341,COc1cccc(N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.29391363,10169 -30358,Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccc(F)cc1,0,0.4680884,3970 -30380,Cc1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)cc1,0,0.57220227,2056 -30391,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c1CCC2,0,0.55075145,2395 -30392,COC(=O)CSc1nc(SCc2ccc(C)cc2)nc2c1CCCC2,0,0.28310108,10778 -30397,Cc1ccc(C(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1,0,0.60099435,1723 -30401,Cc1ccc(SCC2CNc3nc4ccccc4c(=O)n32)c(C)c1,0,0.32820117,8396 -30419,COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(F)cc3)C2=O)cc1,0,0.39687392,5818 -30420,N#Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1,0,0.5037423,3259 -30429,Cc1ccccc1Cn1ccc(-c2ccc3c(c2)OCO3)n1,0,0.4810069,3691 -30434,NNC(=O)c1cn2ccccc2n1,0,0.21174304,15539 -30442,CCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O,0,0.14173546,20763 -30462,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl,0,0.420515,5134 -30466,C=CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,0,0.28682566,10554 -30489,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1,0,0.5136332,3064 -30507,COC(Cc1n[nH]c(=S)n1C)OC,0,0.13687581,21074 -30511,CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1/C=C/N(C)C,0,0.25717577,12347 -30524,CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.1898105,17281 -30527,COc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.25872308,12242 -30552,Cc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1,0,0.5213616,2903 -30561,CNC(=S)NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,0,0.40499702,5574 -30563,CNC(=S)NNC(=O)c1sccc1OCc1ccccc1,0,0.35198385,7393 -30572,COC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC,0,0.1468594,20426 -30577,CNc1c2c(nn1C)CCCC2,0,0.15812905,19655 -30587,Fc1cccc(CO/N=C/c2c(-c3ccccc3)nc3ccc(Cl)cn23)c1,0,0.51036376,3132 -30604,COc1ccccc1CNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1,0.57996076,1964 -30614,Cc1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1,0,0.23013766,14197 -30616,Fc1ccc(Oc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1,0,0.22880483,14295 -30617,FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1Cl,0,0.37818912,6435 -30639,COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,0,0.32438093,8574 -30652,O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccccc1,0,0.33178633,8233 -30656,Cc1ccc(Sc2nc(-c3ccccc3)ccc2C#N)cc1,0,0.75254303,502 -30689,Clc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,0,0.47280326,3858 -30694,Nc1c(-c2ccccc2Cl)cnn1-c1cccc([N+](=O)[O-])c1,0,0.43295863,4806 -30707,O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1,0,0.37706876,6474 -30708,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2)n1,0,0.28822002,10473 -30735,Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1,0,0.5870535,1874 -30740,CCNC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.17495435,18418 -30752,O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(Cl)cc3)[nH]c2c1,0,0.7976666,307 -30774,Cc1cccc(NC(=O)CSc2nnnn2-c2cccnc2)c1,0,0.1537547,19955 -30794,CCCCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.22609775,14519 -30810,C=CCNC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,0,0.3999491,5739 -30848,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C#N)CCC2,0,0.7327935,619 -30850,CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1,0,0.4055069,5558 -30857,O=C(NCCOc1ccccc1)C(c1ccccc1)c1ccccc1,0,0.31028795,9284 -30858,CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C,0,0.19090562,17205 -30870,O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1,0,0.46286777,4107 -30874,COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.075051084,23780 -30885,CCCCCOCC(O)CCC(=O)NN,0,0.24113066,13434 -30890,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOCC1,0,0.28935754,10418 -30895,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1,0,0.11540268,22310 -30908,O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.43304795,4805 -30925,CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)c1ccccc1-2,0,0.7839132,356 -30929,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1,1,0.76532024,439 -30932,CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1,0,0.7312632,630 -30942,CCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.3103856,9278 -30964,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)c(C)c1,0,0.16471508,19181 -30984,COC(=O)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.24612276,13088 -30999,Cc1nc2ccc(NC(=S)NC(C)C)cc2nc1C,0,0.3901294,6048 -31002,Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1,1,0.91007185,45 -31020,Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1,0,0.5937159,1796 -31056,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1C(F)(F)F,0,0.27201003,11423 -31067,Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1,0,0.37679702,6483 -31076,CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,0,0.61304057,1571 -31107,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1,0,0.3969041,5816 -31129,Cc1ccc(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1,0,0.60747135,1640 -31135,CCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.32752872,8430 -31167,Cc1cccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)c1,0,0.37031147,6718 -31169,COc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1,0,0.40754032,5496 -31197,COc1ccc(C(=O)Oc2cc(/C=N/NC(N)=S)ccc2OC)cc1,0,0.6294128,1387 -31198,CCCn1nnc2ccccc2c1=O,0,0.10274214,22870 -31207,CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1,0,0.48197725,3670 -31230,Cc1ccccc1C(=O)N/N=C/c1ccncc1,0,0.4785238,3742 -31256,COc1cnn(-c2ccc(C)cc2)c(=O)c1SCc1ccccc1,0,0.5235554,2859 -31273,CCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1,0,0.50606465,3204 -31294,CC(C)n1nnc2ccccc2c1=O,0,0.183902,17734 -31298,Cc1cccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)c1,0,0.58347535,1924 -31310,Cc1ccc(Sc2c([N+](=O)[O-])ncn2C)cc1,0,0.550489,2401 -31314,CCCC1C(=O)N(c2ccccc2)C1c1ccccc1,0,0.2900293,10379 -31319,O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.40226802,5662 -31320,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1,0,0.25926045,12206 -31330,CNc1oc(-c2ccc(C)cc2)nc1P(=O)(c1ccccc1)c1ccccc1,0,0.56946576,2102 -31346,CCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21,0,0.52221453,2880 -31350,Cn1ncc([N+](=O)[O-])c1C(=O)N1CCOCC1,0,0.18556835,17601 -31393,CCOC(=O)c1cnc2c(N=Nc3ccccc3)c(N)nn2c1N,0,0.48846734,3541 -31404,Cc1cc(C)nc(SCCC(=O)Nc2ccccc2C)n1,0,0.17111312,18681 -31411,CCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O,0,0.14315626,20678 -31426,Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C,0,0.31062445,9267 -31433,CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(Br)cc1)OCO2,0,0.40399042,5605 -31435,Cc1ccc(/C=C/c2nnc(-c3cccc(C)c3)o2)cc1,0,0.65594757,1143 -31444,Cc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.17934984,18063 -31448,Cc1c(C#N)c(=O)oc2ccc3ccccc3c12,0,0.731543,626 -31479,CCN(CC)c1ccc(N2C(=O)/C(=C\c3cccnc3)SC2=S)cc1,0,0.74584866,541 -31492,COc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1,0,0.31900635,8826 -31495,O=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.42032537,5141 -31507,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,0,0.33739585,7979 -31531,CCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.5763164,2008 -31539,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1cccs1,0,0.24236333,13341 -31556,CCCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OCC,0,0.3757988,6526 -31557,CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC,0,0.46169326,4128 -31587,C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)COc2ccccc2)c1,0,0.31445575,9081 -31588,COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.4234993,5054 -31594,CCOc1c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2nn1C,0,0.3776874,6453 -31595,C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3Cl)n2)s1,0,0.6997521,799 -31605,CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.35366294,7322 -31607,CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1,0,0.6670894,1042 -31620,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.5959139,1777 -31622,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.68514913,913 -31637,COc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.09144876,23297 -31645,CCCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O,0,0.096560955,23106 -31674,CCNC(=S)NNC(=O)c1cc(-c2ccccc2C)nc2ccccc12,0,0.440856,4602 -31679,Cn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccc(Cl)cc21,0,0.41122675,5387 -31691,CC(C)NC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O,0,0.09139861,23300 -31726,CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1,0,0.79914725,299 -31740,Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)o1,0,0.44607717,4490 -31744,Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C,0,0.48330635,3646 -31765,Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1,0,0.73481345,606 -31802,CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1,0,0.09199698,23278 -31816,CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1,0,0.62070304,1488 -31822,Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1,0,0.66827506,1031 -31828,O=C(NCc1ccccc1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.24138643,13421 -31829,CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.21945979,14996 -31833,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.39508152,5888 -31857,C=CCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O,0,0.35979766,7112 -31862,CCCCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O,0,0.2033745,16189 -31883,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1,0,0.24212353,13364 -31895,CCOc1c2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2nn1C,0,0.41272178,5341 -31896,CCOc1c2ccc(C(=O)NCc3ccccc3)cc2nn1CCOC,0,0.36151642,7038 -31897,CCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC,0,0.46877995,3951 -31900,CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1C,0,0.48868567,3536 -31932,CCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.5178003,2970 -31937,COc1ccc(OC2C(=O)N(Cc3ccc4c(c3)OCO4)C2c2cccs2)cc1,0,0.34782118,7563 -31944,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.17666048,18292 -31987,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1,0,0.27888122,11032 -32004,Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.1586242,19624 -32021,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,0,0.2700835,11562 -32029,COC(=O)c1ccc(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.16472183,19180 -32053,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)=C(O)C1,0,0.15536019,19850 -32054,Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1,0,0.2107972,15611 -32068,Cc1cccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c1C,0,0.5221725,2882 -32072,CCc1nnc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)s1,0,0.6379065,1310 -32088,COc1ccccc1NC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.2331494,13960 -32107,COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.4266255,4978 -32117,O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2cccs2)CCCCC1,0,0.15220863,20064 -32121,CCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.38957986,6060 -32154,CCOc1cc(NC(=S)Nc2ccccc2OC)c(OCC)cc1NC(=O)c1ccccc1C,0,0.5823041,1937 -32159,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,1,0.16922605,18814 -32163,NC(=O)c1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2,0,0.4582658,4206 -32168,CCCC/C(C)=N/NC(=O)Nc1ccccc1,0,0.4416541,4592 -32170,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2ccn[nH]2)cc1OC,0,0.21509843,15294 -32172,COc1ccccc1-n1cnc2sc(-c3ccccc3)cc2c1=O,0,0.5950626,1783 -32184,COc1ccccc1NC(=O)c1csc2c1CCCC2,0,0.3679685,6813 -32185,Cc1cccc(N=C2Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1,0,0.4467207,4476 -32187,COc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1,0,0.5416705,2540 -32209,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1,0,0.20437695,16097 -32210,Cc1cccc(OCCCC(=O)NCc2ccco2)c1,0,0.23884323,13595 -32214,Cc1cc2cc(C=O)c(Cl)nc2cc1C,0,0.7309051,632 -32234,Cc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,0,0.33148515,8252 -32235,COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1,0,0.29005164,10376 -32240,Cc1cccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.30929002,9328 -32245,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)cc1C,0,0.15783587,19676 -32254,CN1CCc2c(sc(N)c2C(N)=O)C1,0,0.34618196,7627 -32263,CC(C)(C)Nc1nc(NN)nc(NC(C)(C)C)n1,0,0.21432361,15354 -32267,COc1ccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc1OC,0,0.48137444,3683 -32268,CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.2921526,10282 -32279,O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccncc1,0,0.4257715,4998 -32302,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccccc1,0,0.2385947,13609 -32333,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1,0,0.22408132,14662 -32337,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ncccc2C)cc1,0,0.5870481,1875 -32348,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,1,0.5218822,2892 -32363,O=C(N/N=C/c1ccncc1)c1ccccc1,0,0.4754888,3805 -32366,COc1ccc(CCNCc2ccc(SC)cc2)cc1,0,0.39649507,5830 -32417,CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccccc1,0,0.23211388,14049 -32419,CC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,0,0.37647694,6501 -32423,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(F)cc1,0,0.40295818,5643 -32429,CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1,0,0.228954,14288 -32435,Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1,1,0.8029691,277 -32439,CC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,0,0.5315285,2720 -32450,O=C(CN1CCOCC1)Nc1ncc(Cc2ccccc2Cl)s1,0,0.32599902,8506 -32453,COc1ccc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1[N+](=O)[O-],0,0.5061803,3202 -32466,O=[N+]([O-])c1c(Nc2ccccc2)ccc2nonc12,0,0.59320843,1803 -32467,CC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1,0,0.24654086,13048 -32494,O=C(CN1CCCCC1)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Cl,0,0.24025723,13493 -32500,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(C(C)=O)cc2)cc1,0,0.56089616,2229 -32533,O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1,0,0.48685804,3575 -32535,Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCc2ccccc2C1=O,0,0.73952353,579 -32552,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.20379262,16150 -32571,COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1,0,0.38349766,6255 -32583,CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,0,0.2575272,12327 -32598,CCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3cc2CC)cc1,0,0.32026067,8748 -32614,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5ccc(C)c(C)c5n34)CC2)cc1,0,0.26180753,12048 -32641,O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccccc21,0,0.58928895,1850 -32642,CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)C,0,0.36014605,7102 -32643,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1,0,0.28970963,10401 -32660,CNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.5482609,2451 -32670,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(Cl)c(Cl)c1,0,0.53481805,2651 -32673,Cc1ccccc1C(=O)NNC(=O)C1CCCN(c2ncccn2)C1,0,0.065203525,23960 -32676,CCOC(=O)CNC(=O)CSc1nc(Cc2cccs2)nc2ccccc12,0,0.26474717,11861 -32686,Cc1ccc(-c2nnc(SCC(=O)NNC(=O)COc3cccc(C)c3)n2C)cc1,0,0.16313636,19288 -32701,S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CCCC1,1,0.31048894,9275 -32709,Cc1cc2ccc(C)c(C)c2nc1SCC(=O)c1cccs1,0,0.62814564,1404 -32750,O=[N+]([O-])c1ccc(Cl)c(/C=N/NC(=S)Nc2ccccc2)c1,0,0.77420336,398 -32760,O=C1Nc2ccccc2Nc2ncccc21,0,0.52354467,2860 -32782,COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OC,0,0.061139256,24015 -32793,Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1,0,0.6741916,987 -32825,Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3sc(C)c(C)c23)s1,0,0.31671268,8968 -32828,Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl,0,0.21399954,15375 -32835,Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C,0,0.4245591,5019 -32849,O=C(COC(=O)C1=Cc2ccccc2OC1)NC1CCCC1,0,0.16545397,19105 -32851,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1,0,0.51805615,2961 -32868,CCCC(O)(CCC)C(=O)NN1CCCCC1,0,0.30533072,9536 -32879,Cc1cccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1,0,0.7416573,567 -32887,CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCCC2,0,0.19787802,16639 -32906,CCN(CC)NC(=S)Nc1ccccc1,0,0.38292873,6274 -32913,O=C(NNC(=O)c1ccccc1Cl)c1cccs1,0,0.28109255,10903 -32921,Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)csc1-c1ccccc1,0,0.45406774,4310 -32947,O=C(CN(C(=O)CSc1nc2ccccc2o1)c1cccc(F)c1)NC1CCCCC1,0,0.21152757,15555 -32974,CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccco2)cc1,0,0.2776617,11102 -32977,Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.45107657,4376 -32984,COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4ccccc4o3)cc2)nc(OC)n1,0,0.32298014,8637 -32986,COc1cccc(N=Nc2c(N)[nH]n3c(=O)cc(-c4ccccc4)nc23)c1,0,0.7710788,413 -32996,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1,0,0.62741137,1416 -33011,Cn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O,1,0.6721214,1003 -33022,O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1,0,0.5118462,3107 -33026,COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-],0,0.21523269,15283 -33029,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccco1,0,0.46333778,4098 -33057,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1ccc2c(c1)OCO2,0,0.38578975,6180 -33061,O=C(O)CCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.105276994,22765 -33071,CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.31403673,9094 -33078,COc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1,0,0.30894038,9343 -33079,Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0,0.24107842,13442 -33095,Cc1ccc(-n2c(N)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1,0,0.6055896,1660 -33132,COc1cc(/C=N/N2C(=O)c3ccccc3NC2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1O,0,0.62175256,1473 -33145,Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc2n1C,0,0.33444613,8125 -33173,COc1ccc(CCN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccc(C)s2)cc1OC,0,0.16277128,19323 -33175,CCc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccncc2)cc1,0,0.1394396,20892 -33227,O=C(N/N=C/c1ccc(O)cc1)c1csc2ccccc12,0,0.62878084,1395 -33242,Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1,0,0.48485553,3612 -33245,CS(=O)(=O)N(CC(=O)N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br,0,0.6194543,1499 -33266,CCOCCCNC(=S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.49947858,3338 -33267,COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1,0,0.49677733,3391 -33313,Cc1cc(=O)n2[nH]c(=O)c(N=Nc3ccccc3)c2[nH]1,0,0.38805857,6115 -33317,COc1ccc(NC(=O)CC(C)(C)C)c([N+](=O)[O-])c1,0,0.19830297,16603 -33323,O=C(N/N=C/c1ccc(O)cc1)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.68906194,883 -33335,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,0,0.15408021,19934 -33345,COC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1,0,0.5630866,2192 -33349,O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,1,0.72152454,670 -33350,CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.12798382,21606 -33351,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1,0,0.5854309,1898 -33354,Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1,0,0.37225953,6649 -33378,O=C1N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1Cc1ccccc1,0,0.52975786,2749 -33381,COc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1,0,0.46370038,4093 -33390,CC(C)Cn1nnc2c(=O)oc3ccccc3c21,0,0.21607514,15211 -33402,COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC,0,0.8405277,162 -33423,COc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1,0,0.42382687,5043 -33427,NC(=O)c1ccc(C(F)(F)F)n(Cc2cccc(Cl)c2)c1=O,0,0.28536323,10653 -33434,CC(C)(C)c1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.39091837,6019 -33440,Fc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.377223,6466 -33457,Cc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.38929608,6074 -33462,CS(=O)(=O)c1ccccc1COC(=O)Nc1ccc(Cl)cc1,0,0.1923001,17084 -33482,CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1,0,0.18979786,17282 -33486,CCOC(=O)CSc1snnc1C,0,0.21062951,15622 -33511,O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2)on1,0,0.3166152,8974 -33513,CCCSc1nc(=O)n2cccc(C)c2n1,0,0.31501222,9056 -33514,CSCC(=O)/C(C#N)=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.4282701,4931 -33518,OC(CSc1c(Cl)cccc1Cl)CN1CCN(c2ccccc2F)CC1,0,0.38104668,6324 -33525,Clc1ccc(CSc2snnc2-c2ccccc2)cc1,0,0.37781373,6449 -33559,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)cc1,0,0.20225042,16283 -33562,Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.7562488,479 -33570,Cc1cccc(C(=O)OCc2cnc(Cl)s2)c1,0,0.27299333,11369 -33577,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2Cl)cc1,0,0.20790897,15826 -33580,CC(=O)c1ccc(S(=O)c2ccccc2)cc1,0,0.26709706,11723 -33582,Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)ccc1Cl,0,0.2769903,11142 -33587,O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2)C1,0,0.3952379,5880 -33588,COc1ccc2c(c1)C=C(C(=O)NCc1ccc(Cl)cc1)CO2,0,0.46061516,4153 -33592,CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1,0,0.24930169,12850 -33593,COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2,0,0.42017844,5146 -33608,O=C1CC(=O)C(n2cncn2)C(c2c(F)cccc2Cl)C1,0,0.34725428,7583 -33616,COc1cccc(/C=N/NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1,0,0.6886304,889 -33621,Cc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1,0,0.19605066,16783 -33630,CC(=O)c1ccc(Sc2ccccc2)cc1,0,0.31278703,9165 -33631,Cc1nc(C(=O)Nc2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1,0,0.29323044,10209 -33674,O=C1/C(=C\c2ccccc2)CCc2c1[nH]c1ccccc21,1,0.8404057,163 -33678,C/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1,0,0.31107756,9247 -33709,COC(=O)c1cc2c(s1)-c1ccccc1CC2,0,0.48272312,3655 -33710,O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1,0,0.39601672,5846 -33716,CCCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC,0,0.19786681,16640 -33725,CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,0,0.4714466,3893 -33743,C#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.64020133,1289 -33747,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1)=N2,0,0.45291367,4329 -33761,C=CCn1c(-c2ccccc2)ccc(C#N)c1=O,0,0.30602443,9490 -33772,O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.23730478,13689 -33773,Clc1cccc(Cl)c1CSc1nnc(-c2sccc2-n2cccc2)o1,0,0.37269902,6632 -33788,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl,0,0.4580843,4213 -33797,Fc1ccc(-c2ccnc3nc(N4CCN(c5ccccc5)CC4)nn23)cc1,0,0.40439352,5591 -33827,O=C(c1ccccc1)c1cnc(-c2ccc(Cl)cc2)s1,0,0.6300978,1378 -33830,Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)cc1,0,0.12172349,21966 -33831,O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(F)cc1,0,0.18163039,17908 -33834,Cc1ccc(S(=O)(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.088825405,23383 -33835,CSC(=NC#N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.2623013,12016 -33881,Cc1ccc(CSc2nnc(CS(=O)Cc3ccc(Cl)cc3Cl)n2C)cc1,0,0.20635828,15946 -33883,C=CCONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.23453432,13869 -33885,COc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)cc1,0,0.44063565,4607 -33886,CCn1c(SCc2ccc(F)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.15438564,19908 -33920,Cc1ccc(SCC(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.40302506,5640 -33923,COc1ccccc1NC(=O)c1nn(-c2ccc(F)c(F)c2)ccc1=O,0,0.25516662,12451 -33926,COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1,0,0.44463527,4514 -33930,O=S(Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1,0,0.24565037,13113 -33958,CSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.5393862,2577 -33961,Clc1ccc(-c2nc3ccccc3n2OCc2ccccc2)cc1,0,0.5667536,2142 -33981,Cc1ccc2oc3nc(C)c(C(=O)Nc4cccc(C(F)(F)F)c4)cc3c(=O)c2c1,0,0.32581377,8512 -34005,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(Br)cc3)sc2n1,0,0.6518546,1179 -34008,O=C(CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1,0,0.19547124,16829 -34009,O=C(NNS(=O)(=O)c1ccccc1)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.31485236,9065 -34014,Cc1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1,0,0.5353818,2646 -34018,O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1,0,0.3063026,9475 -34020,COc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1,0,0.49853423,3352 -34027,CCOC(=O)n1c(=O)n(Cc2ccccc2Cl)c2ccccc21,0,0.27702564,11140 -34029,N#C/C=C(/N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.34432292,7710 -34033,Cc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1,0,0.50702626,3183 -34044,O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2)s1,0,0.5679713,2127 -34074,Clc1cccc(CSc2nccn2-c2ccccc2)c1,0,0.45440254,4299 -34077,FCCCOc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.442304,4574 -34081,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.12958817,21494 -34092,FC(F)(F)c1cccc(-c2cc3ccccc3nc2N2CCCC2)c1,0,0.50406426,3248 -34112,Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.2470401,13030 -34117,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(F)cc1,0,0.1626977,19331 -34125,COCCCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N,0,0.43960413,4632 -34146,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.27386066,11318 -34153,CC(C)CC(=O)OCc1cn(-c2ccccc2)nn1,0,0.15749642,19699 -34167,Cc1ccccc1NC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.22273892,14774 -34176,CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2ccc(Br)cc2)n1,0,0.49853423,3353 -34177,Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)O,0,0.1927868,17046 -34196,O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,0,0.2757832,11217 -34212,O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.0861119,23470 -34215,Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,0,0.23078166,14147 -34220,COc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1,1,0.669365,1027 -34240,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1,0,0.2508953,12729 -34245,CSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C,0,0.34231102,7782 -34252,Cc1cccc(C)c1N1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1,0,0.42080286,5125 -34274,O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.27231637,11412 -34297,COc1ccc(Sc2nc3ccccc3n3c(C(F)(F)F)nnc23)cc1,0,0.67940676,953 -34309,CCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,0,0.20144916,16364 -34310,CCCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.21449283,15343 -34313,COc1ccc(-n2nc(N)c3c(=O)oc(N(C)C)nc32)cc1,0,0.43951508,4635 -34331,C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O,0,0.3819279,6301 -34343,C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C,0,0.38840896,6106 -34345,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,0,0.38770813,6125 -34379,COc1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,0,0.33608815,8043 -34391,Cc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C,0,0.6801369,949 -34402,O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1,0,0.36633348,6874 -34424,O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1,0,0.38444752,6224 -34429,CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,0,0.5016808,3292 -34446,CSc1nc(N(C)NC(=O)c2ccc(Cl)cc2)c2ccccc2n1,1,0.6974532,814 -34482,COC(/C=C/Nc1ccc(OC)cc1)=C(C#N)C#N,0,0.50514585,3229 -34489,N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl,0,0.45584247,4267 -34490,Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1,0,0.25078252,12737 -34506,Fc1ccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.29235217,10266 -34511,O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccccc2)cs1,0,0.24481525,13167 -34539,Cc1nn(CCOc2ccccc2)c(=O)n1-c1c(F)cccc1F,0,0.3914317,6004 -34554,O=C(Nc1ccccc1Br)C1CCC(=O)N1Cc1ccccc1Cl,0,0.19352446,16986 -34560,COc1ccc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.8777962,91 -34587,Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(Cl)cc2Cl)cs1,0,0.6902939,872 -34595,O=C(NC1CCSC1=O)c1ccc(Oc2ccc(F)cc2)nc1,0,0.27770883,11101 -34617,Cn1nc(C(F)(F)F)c2cc(COc3ccc(Cl)cc3Cl)sc21,0,0.39809567,5787 -34667,COc1ccc(Oc2nccc(OC)c2C#N)cc1,0,0.45079297,4382 -34686,O=C1c2ccccc2C(=O)N1CCc1csc(-c2cccc(Cl)c2)n1,0,0.32160643,8693 -34695,C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1,0,0.35027692,7459 -34698,CC(=O)Oc1ccc(-c2csnn2)cc1,0,0.2442912,13199 -34708,O=[N+]([O-])c1cccc(Cl)c1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.39309418,5946 -34713,Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl,0,0.54022646,2559 -34735,Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1,0,0.4838271,3630 -34746,COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,0,0.44738072,4465 -34751,O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.5550843,2321 -34757,Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1,0,0.17731518,18246 -34764,O=C1CCCc2ccccc2N1Cc1c(Cl)cccc1Cl,0,0.48608285,3585 -34772,Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(Cl)cc3)sc21,0,0.5695712,2098 -34781,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1,0,0.17574422,18356 -34783,O=C1CCSc2ccc(Cl)cc2N1Cc1ccc(Cl)cc1,0,0.45912015,4193 -34805,Cc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1,0,0.6908029,869 -34812,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NCc1ccccc1OC)O2,0,0.154941,19878 -34813,COc1cc(O)oc1C=Nc1ccc(Cl)cc1Cl,0,0.6421573,1272 -34818,CCOC(=O)C(C)Sc1ncc(OC)c(=O)[nH]1,0,0.15328568,19982 -34823,CCSc1ncc(/C=N/Nc2ccccc2)n1C,0,0.50317824,3271 -34844,N#Cc1cc(-c2ccccc2)c[nH]c1=O,0,0.40226597,5663 -34847,CC(C)(C)NS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.32758737,8427 -34856,O=Nc1c(O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,0,0.6240585,1451 -34866,Cc1snc(S(=O)(=O)Cc2c(Cl)cccc2Cl)c1C#N,0,0.51373374,3063 -34868,Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1C,0,0.127829,21617 -34872,O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1,0,0.58097607,1955 -34875,CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1,0,0.24288045,13305 -34882,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1Cl,0,0.41424087,5303 -34900,Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)cc1,0,0.59668815,1771 -34909,O=C(O)CSc1nc(SCc2ccccc2Cl)nc2c1CCCC2,0,0.13569492,21149 -34916,CN(C)CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.24999577,12802 -34933,Nc1nc(Br)c2c(F)cccc2c1-c1ccccc1,0,0.7242937,659 -34936,O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1,0,0.13147333,21392 -34939,Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1,0,0.503477,3264 -34948,Cc1cccc(C(=O)NN(C)c2nc(-c3ccccc3)nnc2C(F)(F)F)c1,0,0.27863613,11048 -34952,CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1,0,0.41857433,5173 -34967,CC(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.21526486,15279 -34988,CCOC(=O)C(C(=O)N(C)C)c1ncc(C(F)(F)F)cc1Cl,0,0.17625697,18320 -34991,Cc1ccc(F)cc1NC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.32131943,8702 -35001,O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(Br)c1,0,0.22885548,14293 -35002,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccccc1,0,0.27384192,11319 -35015,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1,0,0.44761685,4459 -35016,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.19268887,17055 -35083,O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1,0,0.5303648,2735 -35084,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC,0,0.28945932,10413 -35088,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.2897477,10397 -35092,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1C,0,0.52196884,2891 -35100,Cc1ccc(NC(=S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1,0,0.48427346,3623 -35118,Cc1ccc(CNc2cnccn2)cc1,0,0.24114494,13433 -35121,NNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.40533543,5569 -35135,COc1ccc(Oc2ccccc2/C=C/C(=O)O)cc1,0,0.56410426,2179 -35152,COc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,0,0.6449412,1235 -35167,CSc1nc(C)c(CCOC(=O)c2ccccc2)c(=O)[nH]1,0,0.22134694,14867 -35207,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl,0,0.3692719,6759 -35214,O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)c(Cl)c1,0,0.4967231,3393 -35237,CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O,0,0.13899831,20916 -35238,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1,0,0.29244336,10260 -35239,COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,0,0.18129358,17926 -35250,CCOC(=O)C(=CNCC(=O)OC)C(=O)OCC,0,0.22034666,14936 -35272,N#CC(c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.22407237,14663 -35276,CCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.4733804,3847 -35293,CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1,0,0.540049,2562 -35300,Cc1snc(S(=O)(=O)Cc2ccccc2Cl)c1C#N,0,0.4569581,4233 -35311,O=C(NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.20155877,16353 -35323,CCOC(=O)c1cnc2c(cnn2C)c1NCCCN(C)C,0,0.32090366,8721 -35326,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.50069433,3303 -35372,CC(C)Nc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.27644405,11176 -35394,CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#N,0,0.58802193,1861 -35401,N#Cc1c(-c2ccccc2)nc(-c2ccccc2)[nH]c1=O,0,0.73678213,597 -35419,Cc1ccccc1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.28361613,10743 -35420,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4)c3=O)cc2)s1,0,0.28673345,10561 -35423,COc1ccccc1NC(=S)NC(=O)C(C)C,0,0.31350866,9128 -35431,Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C,0,0.51667553,3000 -35439,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.2997236,9853 -35447,Cc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1,0,0.25055745,12757 -35448,O=[N+]([O-])c1ccc(CSc2nc3ccccc3o2)cc1,0,0.33728018,7987 -35451,CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0,0.28682798,10553 -35458,Cc1cccc(N2CCN(CCc3ccccc3)CC2)c1C,0,0.28780872,10499 -35468,Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1,0,0.5996804,1737 -35492,Cc1ccc(-c2ccnc(=S)[nH]2)cc1,0,0.41408867,5311 -35495,O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1,0,0.19860427,16582 -35510,CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1,0,0.82084167,223 -35533,Cc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1,0,0.5460969,2485 -35535,COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1C(=O)O,0,0.46493348,4065 -35543,CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1,0,0.3622835,7008 -35576,COc1cc(C)ccc1OCCOCCOc1ccccc1Br,0,0.29917663,9890 -35587,C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccco1,0,0.12771383,21624 -35594,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1,1,0.18248077,17844 -35600,COC(=O)/C=C1/SC(=Nc2ccc(C)cc2C)NC1=O,0,0.69153666,863 -35607,Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-],0,0.4352906,4743 -35619,CCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2,0,0.17600276,18331 -35656,COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.60222656,1714 -35662,CCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.1717189,18638 -35667,COc1ccc(N(CC(=O)NN=C2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.3159677,9010 -35676,CCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.27045023,11540 -35680,CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1,0,0.16007863,19527 -35706,Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1,0,0.72084814,677 -35714,CCCCCC1CCC(C(=O)NNC(=S)NCC)CC1,0,0.11852417,22145 -35722,CNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O,0,0.10825401,22640 -35736,COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1,0,0.3853785,6195 -35761,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(F)cc2)n1,0,0.17132615,18665 -35772,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.39696452,5811 -35781,COc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.4285593,4926 -35792,CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C1,0,0.36098567,7068 -35810,COc1ccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.31186613,9217 -35826,COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1,0,0.6086312,1623 -35828,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1C,0,0.27197194,11426 -35855,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.45105883,4377 -35863,O=C1CCN(C(=O)Nc2ccccc2)N1,0,0.21660195,15173 -35864,CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.3221109,8675 -35868,CN1CCC(=NNC(=O)CSCc2ccccc2)CC1,0,0.17130658,18668 -35871,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1CCOCC1,0,0.26215687,12025 -35888,CC(=O)Nc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.29021516,10372 -35890,Cc1ccc2oc(N)c(C=O)c(=O)c2c1,0,0.557976,2269 -35897,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1,0,0.56402946,2182 -35915,Cc1ccccc1OCCCC(=O)Nc1ccc(Br)cc1,0,0.2981469,9950 -35917,COc1ccc(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1,0,0.7614047,453 -35924,COc1ccc(C2=NN3C(=O)c4c(ccc(OC)c4OC)C3C2)cc1,0,0.795516,319 -35930,O=C(N/N=C/c1ccncc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.17038965,18729 -35937,CCOC(=S)N/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.25785446,12310 -36029,CCOC(=O)C1=C(c2ccccc2)NC(SCC)=C(C#N)C1c1cccnc1,0,0.6608692,1098 -36034,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1,0,0.5175427,2979 -36038,COc1ccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC,0,0.5823358,1936 -36055,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccccc1Cl,0,0.478581,3738 -36062,Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1,0,0.9112465,41 -36081,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Br)s1,0,0.47502774,3819 -36089,COc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c([N+](=O)[O-])c1,0,0.32617638,8497 -36091,O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1,0,0.44069692,4606 -36098,COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC,0,0.86393917,117 -36114,C/C(=N\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1,0,0.38136494,6315 -36115,O=C(Nc1nccs1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.54918534,2430 -36116,O=C(NNC(=O)c1ccccc1Br)c1ccc(Cl)cc1,0,0.3574749,7171 -36126,COc1cc(NC(=S)NN2CCN(C)CC2)cc(OC)c1,0,0.2927936,10239 -36136,Cc1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(C)c1,0,0.3998664,5743 -36138,Oc1c(Cl)cc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,0,0.556135,2300 -36145,O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1,0,0.201776,16333 -36148,COC(=O)c1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc(C(=O)OC)c1,0,0.32814837,8399 -36160,CNC(=S)Nc1ccc(OC)c(OC)c1,0,0.31720236,8939 -36176,COc1cc(OC)cc(C(=O)NN2CCCCC2)c1,0,0.27162793,11462 -36186,CCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12,0,0.3969097,5815 -36221,CC(/C=N/NC(=O)c1ccncc1)=C\c1ccccc1,0,0.58493006,1905 -36234,Cc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1,0,0.42529756,5005 -36240,Cc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1,0,0.64621615,1225 -36243,Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1,0,0.74063915,573 -36260,O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1ccccc1Cl,0,0.7689858,425 -36261,N#C/C(=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.84332484,155 -36275,O=C(OCc1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O,0,0.5666926,2145 -36297,COc1ccc(CCNC(=O)c2sc3cc(C)ccc3c2Cl)cc1,0,0.527402,2791 -36304,CC(C)OC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.28281945,10794 -36334,C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1,0,0.36688137,6856 -36336,O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2ccccc2Cl)o1,0,0.7405599,574 -36377,CCOc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.34451008,7702 -36379,CN(C)C(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.43416482,4770 -36408,CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1,0,0.312795,9162 -36416,Cc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.22685672,14458 -36423,O=C(OCc1cccc(F)c1)c1ccc2c(c1)-c1ccccc1C2=O,0,0.5101356,3137 -36475,O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1193094,22106 -36499,O=C(N/N=C/c1ccccc1Cl)c1ccc(F)cc1,0,0.6096784,1611 -36527,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1,0,0.3586584,7142 -36537,O=C(COc1ccccc1)Nc1ccc(CSc2ccccc2)cc1,0,0.2582365,12286 -36546,COc1ccccc1NC(=O)Cc1csc(NC(=S)Nc2ccc(C)cc2)n1,1,0.608334,1627 -36549,Cc1ccccc1NC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.14748281,20392 -36559,O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Cl)cc1,0,0.34509432,7674 -36567,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nccn1Cc1ccccc1,0,0.573686,2036 -36583,COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1,1,0.77771306,381 -36605,COc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1,0,0.25170797,12669 -36636,CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC,0,0.3644218,6923 -36650,O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1,1,0.35497838,7268 -36660,Cc1ccccc1CSc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.37067792,6704 -36667,COc1cccc(-c2csc(NC(=O)Oc3ccccc3)n2)c1,0,0.4966316,3394 -36669,CCc1ccccc1NC(=O)C(C)n1nc([N+](=O)[O-])c(Br)c1C,0,0.37282518,6622 -36683,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.21089509,15601 -36686,COC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(F)cc2)cc1,0,0.3071041,9442 -36690,CCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1,0,0.28281015,10796 -36705,CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.21160425,15548 -36715,Cn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.43260834,4818 -36716,CCN(CC)c1nc(=S)nc(NC(C)(C)C)[nH]1,0,0.3302459,8308 -36725,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1,0,0.10897618,22613 -36748,COc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1,0,0.33401665,8141 -36753,N#C/C(=C\c1cc(Cl)ccc1O)C(=O)NC1CCCCC1,0,0.5320558,2705 -36793,Cc1c(C(=O)NCCSCc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-],0,0.41802654,5201 -36810,Cc1cccc(C(=O)NC(Oc2ccccc2)C(Cl)(Cl)Cl)c1,0,0.44038817,4612 -36819,CCCCC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.32863566,8378 -36846,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1,0,0.29894152,9903 -36883,CCOC(=O)C(O)(c1ccc(N(C)C(=O)COc2ccccc2)cc1)C(F)(F)F,0,0.25288394,12582 -36886,CC(=O)Nc1ccc2c3c(cccc13)CC2,0,0.4367144,4705 -36926,S=C(Nc1ccc(Br)cc1)N1CCN(C2CCCCC2)CC1,0,0.21463212,15331 -36938,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1,0,0.74879473,522 -36945,CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1,0,0.413354,5328 -36957,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccc(C)cc1,0,0.33569273,8061 -36970,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.25292462,12580 -36994,O=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1,0,0.37206867,6656 -37001,CC(c1ccc(Cl)cc1)n1c(-c2ccc3ccccc3n2)n[nH]c1=S,0,0.5244722,2840 -37019,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCCc2ccccc21,0,0.49721938,3382 -37039,O=C(NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O)c1ccccc1,0,0.19486587,16871 -37054,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.37668604,6494 -37056,CC(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.26416188,11902 -37084,COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5133356,3073 -37088,COc1ccc(C(=O)/C=C/NCc2ccc(C)cc2)cc1,1,0.62123626,1479 -37091,CCCCC1(Cc2ccccc2[N+](=O)[O-])C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.366713,6863 -37112,Cc1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)c(=O)n(-c2ccccc2)n1C,0,0.13009414,21466 -37113,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccccn1,0,0.16661626,19025 -37114,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1[N+](=O)[O-],0,0.27661172,11165 -37127,O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(F)cc1,0,0.21591872,15220 -37138,Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21,0,0.84468067,153 -37143,Cc1ccc(C(=O)NCCSc2ccccc2)cc1S(=O)(=O)Nc1ccccc1,0,0.2649303,11845 -37148,Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])n1,0,0.38805112,6116 -37155,O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.40092736,5705 -37157,O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1,0,0.32805094,8404 -37158,CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1,0,0.30971804,9309 -37165,O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1,0,0.6519968,1178 -37169,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)c(C)c1,0,0.35106024,7423 -37176,Cc1cc(C)cc(NC(=O)C/C(N)=N/O)c1,0,0.2681678,11659 -37192,CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc(Cl)cc1,0,0.2788577,11035 -37197,Cc1ccccc1NC(=O)c1sc2nc[nH]c(=O)c2c1C,0,0.41073588,5408 -37203,COc1cc2c(cc1NC(=O)C(C)Sc1ccc(C)cc1)oc1ccccc12,0,0.51785374,2969 -37212,Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl,0,0.22306976,14741 -37223,Cc1cccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)c1,0,0.071941935,23851 -37230,CCNC(=S)NCc1ccc(Cl)cc1,0,0.31200102,9210 -37231,Cc1c(Cl)cccc1NC(=S)NCc1ccc(Cl)cc1,0,0.5176632,2974 -37290,COC(=O)Cc1cc(=O)oc2cc(OC)ccc12,0,0.23381914,13918 -37305,CCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1,0,0.17717436,18251 -37316,CC(C)COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OC(C)C)cc1,0,0.20818599,15806 -37328,CCOc1ccccc1NC(=S)Nc1ccccc1F,0,0.3332404,8177 -37340,CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.32570666,8518 -37374,Cc1cccc(C)c1NC(=O)C(=O)NCc1ccccn1,0,0.34324637,7746 -37385,C/C(=N/NC(=O)c1ccccn1)c1ccco1,0,0.4222504,5087 -37403,Cc1cnn(-c2cc(N/N=C/c3ccccc3)ncn2)c1,0,0.5918745,1815 -37418,CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1,0,0.7430722,557 -37420,COc1cccc(/C=N/NC(=O)CCc2ccccc2)c1,0,0.50852764,3160 -37429,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.39375535,5926 -37434,O=C(COc1ccccc1Cl)NNC(=O)C1CCCO1,0,0.20261966,16251 -37436,Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1,0,0.7540174,494 -37441,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.5785822,1982 -37464,Cc1cccc(/C(N)=N/OC(=O)CCCN2C(=O)c3ccccc3C2=O)c1,0,0.09718001,23085 -37466,COc1ccccc1C(=O)OCc1c(F)cccc1Cl,0,0.38075498,6337 -37481,O=C(NCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1,0,0.33301917,8191 -37486,O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(F)cc1,0,0.3404605,7857 -37514,CCN1/C(=C2/OC(=S)N(C)C2=O)Sc2ccccc21,0,0.5236511,2855 -37518,Nc1ccc(C(=O)N/N=C/c2ccccc2)cc1,0,0.56478566,2167 -37523,COc1ccc2[nH]cc(C=O)c2c1,0,0.4992872,3342 -37529,CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1,1,0.84105814,159 -37547,Cc1cccc(OCCCSc2nc3ccc(C)cc3[nH]2)c1,0,0.38270923,6279 -37556,CCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,0,0.31349033,9131 -37562,CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1,0,0.3032089,9646 -37567,COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC,0,0.78375214,358 -37577,Cc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1,0,0.5082397,3167 -37587,CNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.22051723,14925 -37589,N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.18420789,17710 -37602,O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1,0,0.33513525,8093 -37612,CCCC(=O)Nc1ccc(C(=O)NCc2ccccc2Cl)cc1,0,0.18236813,17852 -37623,Cc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)COc2ccccc2)c1,0,0.31908247,8819 -37625,CCOC(=O)C(Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)c1ccccc1,0,0.43817583,4669 -37660,O=C(NCc1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.20698911,15899 -37661,Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1,1,0.9062689,48 -37682,COc1ccc(/C=N/N2CCN(C)CC2)cc1O,0,0.17040214,18727 -37687,COC(=O)CNC(=O)/C=C/c1ccc(OC)cc1,0,0.20982009,15695 -37697,CCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.46975276,3935 -37698,CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21,0,0.2685212,11638 -37715,COc1ccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.43931484,4639 -37719,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,0,0.112217136,22469 -37767,Cc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2C)cc1C,0,0.16669689,19017 -37808,CCOc1ccc(NC(=O)C(C)Oc2ccccc2C(=O)Nc2cccc(Cl)c2Cl)cc1,0,0.5389527,2581 -37821,Cc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21,0,0.5900209,1836 -37843,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Br)s1,0,0.4018377,5675 -37853,CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC,0,0.07667583,23730 -37861,Cc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O,0,0.42514485,5010 -37864,CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12,1,0.8015321,284 -37872,CC(Nc1cc(N2CCN(C(=O)C(C)(C)C)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.34557647,7654 -37884,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\N=C(c4cccc(C)c4)OC3=O)cc2)cc1,0,0.6388077,1300 -37894,CCOC(=O)c1ccccc1NC(=O)/C(C)=C/C(=O)O,0,0.19161107,17153 -37900,Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.22353594,14710 -37906,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1,0,0.24282457,13310 -37926,Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.5562772,2297 -37930,COc1ccc(NC(=S)Nc2ccccc2F)c(OC)c1,0,0.3032477,9640 -37933,Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(Cl)cc3)ccc21,0,0.46099412,4141 -37948,COc1ccccc1NC(=S)Nc1ccccc1F,0,0.27358896,11338 -37970,COc1ccccc1NC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.4381666,4670 -37978,COc1ccc(CCNC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc1OC,0,0.35701838,7192 -37994,COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2C)cc1,0,0.77637655,386 -38012,Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c(C)c1,0,0.14511514,20540 -38013,COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.51801336,2963 -38014,CCc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.21155454,15552 -38019,COc1cccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.15703589,19731 -38025,Cc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1,0,0.24468887,13176 -38061,CCCCN(CCCC)CC1OCc2ccccc2CO1,0,0.29222897,10278 -38063,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.22667426,14472 -38067,CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl,0,0.19468221,16882 -38080,FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.4025467,5656 -38082,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.33479103,8107 -38092,Cc1ccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.5174734,2982 -38107,Cc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1,0,0.32573083,8516 -38124,CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.32219243,8671 -38142,C=CCSC1=N/C(=C\c2sccc2C)C(=O)S1,0,0.32069048,8728 -38171,COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)c1,0,0.19809912,16623 -38176,O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1,1,0.18071371,17958 -38189,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CSc2ccccc2)cc1,0,0.3557431,7237 -38196,Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1,0,0.5535732,2344 -38202,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(Cl)cc1Cl,0,0.219868,14969 -38209,Cc1cccc(Oc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1C,0,0.66953135,1024 -38221,COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2cccc(O)c2)CC1,0,0.49795815,3363 -38244,COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1,0,0.8288556,193 -38246,CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.1643909,19200 -38256,COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1OC,0,0.28097644,10912 -38257,O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,0,0.33121383,8266 -38258,CC(C)C(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,0,0.638146,1309 -38260,COc1ccccc1NC(=O)C(NC(=O)OC(C)(C)C)C(C)OCc1ccccc1,0,0.11257359,22453 -38261,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1,0,0.30484635,9559 -38264,Cc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1C,0,0.25023195,12779 -38277,Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.19156307,17155 -38284,Cc1ccc(C(=O)NC(=S)Nc2cccc3c(C)cc(C)nc23)cc1,0,0.8076346,262 -38288,Cc1cc(C)c2nc(SCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1,0,0.42677537,4975 -38334,CC(/C=N/n1c(COc2ccccc2)n[nH]c1=S)=C\c1ccccc1,0,0.3725446,6640 -38346,COc1ccc(/C=N\N=C2/SC(CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1,0,0.43797982,4672 -38371,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1,0,0.68414164,920 -38383,CCOC(=O)N1CCN(C(=O)CSCc2ccc(C)cc2)CC1,1,0.15865397,19623 -38393,Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1,0,0.6738906,990 -38409,O=C(Cc1ccccc1)N/N=C/c1ccccc1Cl,0,0.5654314,2158 -38421,O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1,0,0.32827476,8393 -38428,O=C(c1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.21695414,15150 -38430,C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,0,0.5190653,2942 -38445,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCOCC1,0,0.22441617,14632 -38455,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1,0,0.7825787,361 -38462,Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1,0,0.23690519,13714 -38467,Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)o1,0,0.6941707,844 -38485,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1,0,0.24912587,12859 -38488,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1,0,0.29698002,10022 -38494,S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1,0,0.41006812,5433 -38511,S=C(NCc1cccnc1)Nc1cccc(Cl)c1,0,0.27740088,11118 -38518,COc1ccc(-c2sc(NC(=O)c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.67427015,984 -38545,CCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.29560208,10080 -38548,S=C(NCc1ccccn1)Nc1ccc(Cl)cc1,0,0.38903564,6084 -38554,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.22818922,14351 -38583,N/C(=N\OC(=O)c1cccc(F)c1)c1ccccc1,0,0.24144831,13417 -38599,CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.0969939,23090 -38609,CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.4307407,4875 -38611,CCCCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.12941703,21511 -38620,Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)c1,1,0.6542751,1159 -38630,COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1,0,0.14548735,20517 -38638,COc1cc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)O)cc(OC)c1OC,0,0.44689733,4473 -38646,O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1,0,0.30872396,9358 -38683,Cn1c(/C=N/NC(=O)c2ccccc2Br)nc2ccccc21,0,0.7544074,492 -38697,N/C(=N\OC(=O)c1ccc(F)cc1)c1ccccc1,0,0.19712411,16709 -38714,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1,0,0.27472442,11276 -38721,COc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1Br,0,0.35956487,7119 -38787,Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-],0,0.28027943,10955 -38789,COc1ccc(C(=S)NC2CCCCC2)cc1,0,0.3188461,8834 -38794,Cc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.38275176,6278 -38799,Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1,0,0.2180859,15075 -38829,CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1,0,0.6443261,1240 -38836,COc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1,0,0.61510086,1551 -38853,CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.86956334,104 -38856,CCOc1ccc(OCCOCCOc2c(Cl)cccc2Cl)cc1,0,0.34701678,7588 -38860,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1,0,0.33297378,8192 -38871,O=[N+]([O-])c1ccc(N2CCCCC2)cc1N1CCOCC1,0,0.23043305,14173 -38893,COc1ccc(CCC(C)Nc2ccc(F)cc2)cc1,0,0.24647938,13056 -38909,COc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)s2)cc1,0,0.67926383,955 -38923,C=CCNc1oc(/C=C/c2ccccc2)nc1C#N,1,0.772554,406 -38924,Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-],0,0.30912668,9333 -38926,CCOC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1,0,0.15284431,20023 -38929,Cc1ccc(OCCCOc2cccc3cccnc23)cc1C,0,0.73945767,582 -38930,CCOC(=O)N1CCN(C(=O)CSCc2ccccc2C)CC1,0,0.15478733,19884 -38954,O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1,0,0.65708804,1129 -38958,O=C(Nc1cccc2ncccc12)c1cccc(F)c1,0,0.5055724,3221 -38959,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.12142355,21984 -38976,CCOC(=O)c1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc(C(=O)OC(C)C)c1C,0,0.11427598,22370 -38978,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1,0,0.23421246,13897 -39018,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,0,0.25941578,12190 -39028,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CCCC2)cc1,0,0.32875353,8373 -39038,Clc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1,0,0.71503484,703 -39054,Cc1ccc([N+](=O)[O-])cc1N=Cc1ccc(Br)s1,0,0.6948612,834 -39062,N/C(=N\OC(=O)COc1ccccc1)c1cccnc1,0,0.1927181,17052 -39071,CC(NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1)c1ccccc1,0,0.367658,6820 -39079,CCCCC1(C)OC(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)O1,0,0.5622174,2209 -39080,COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1,0,0.6630349,1078 -39085,Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1,0,0.7253283,653 -39106,Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1,0,0.34735328,7576 -39118,CC(/C=N/NC(=O)c1ccncc1)=C\c1ccc(C(C)C)cc1,0,0.6084077,1626 -39140,O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1,0,0.27875856,11039 -39149,COc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.5897406,1843 -39156,Cc1ccc(SCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.17988789,18024 -39160,CCOC(=O)N/N=C/c1ccc(C)o1,0,0.44485095,4510 -39163,CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1,0,0.5144718,3051 -39167,O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1,0,0.39018762,6043 -39170,COc1ccc(C(=O)c2ccc(Br)cc2)cc1,0,0.34395188,7723 -39187,COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl,0,0.45248985,4341 -39192,C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1,0,0.6671095,1041 -39204,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Br)cc1,0,0.7283558,641 -39206,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OCC,0,0.44338813,4543 -39223,CC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,0,0.4517202,4361 -39239,CCC(Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccccc1,0,0.7215896,668 -39253,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2,0,0.33009675,8316 -39278,O=C(Nc1cccc2ncccc12)C(Cl)(Cl)Cl,0,0.41640323,5242 -39285,CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1cccc(OC)c1,0,0.25391075,12519 -39286,C=CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S,0,0.17711315,18256 -39320,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC2,0,0.2367252,13726 -39324,COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.6036298,1692 -39325,Cc1ccc(NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1,0,0.36037862,7096 -39329,Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1,0,0.24130893,13424 -39368,Cc1ccccc1N(C(=O)Cc1cccs1)C(C(=O)NC1CCCCC1)c1cn(C)nc1C,0,0.23779914,13657 -39370,CCCCCCCC(O)CC(CC1CCCCC1)C(=O)NN,0,0.23263371,14005 -39376,Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Cl)cc1,0,0.32663834,8473 -39377,CC(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.207927,15822 -39397,O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1ccccc1Br,0,0.1608127,19475 -39400,C=C(C)CNC(=S)NNC(=O)CCn1c2cc(Cl)ccc2c2ccc(Cl)cc21,0,0.46764836,3989 -39411,CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.17538154,18382 -39413,Cc1cccc(NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1,0,0.30886936,9347 -39417,Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3cccnc3)o2)cc1C,0,0.4458393,4493 -39422,C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,0,0.2645371,11874 -39423,C=CCn1c(C(CCCC)CC(C)O)n[nH]c1=S,0,0.13826878,20963 -39438,COc1cc2c(cc1OC)C(C)N(C(=S)Nc1ccccc1)CC2,0,0.52939975,2756 -39476,CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)c1cccs1,0,0.34220442,7786 -39477,CC1(C)CC(CC(=O)Nc2nccs2)(c2ccccc2)CCO1,0,0.24653254,13051 -39524,COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1,0,0.29380888,10176 -39541,Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1,0,0.31183434,9219 -39559,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.14526686,20533 -39567,CCOc1ccc(NC(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.37175333,6666 -39583,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,0,0.36952087,6747 -39597,COc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(OC)cc3)s2)cc1,0,0.6179237,1526 -39601,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1,0,0.2766503,11163 -39628,O=C(COCC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.5330573,2680 -39653,O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.30449045,9574 -39675,CCCc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cn3)c3ccccc3n2)cc1,0,0.58892,1857 -39698,COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4ccccc4o3)cc2)nc(OC)n1,0,0.2690614,11614 -39707,Cc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)c1,0,0.8702558,102 -39735,Cc1cc(Br)c2nc3c(c(C(=O)O)c2c1)CCCCC3,0,0.47029036,3920 -39741,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1,0,0.47381178,3837 -39743,CCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1,0,0.4601623,4167 -39762,Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1F,0,0.40498686,5575 -39767,O=C(c1cccc([N+](=O)[O-])c1)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.19912194,16552 -39769,COCCCNC(=S)NNC(=O)c1csc2ccccc12,0,0.21406482,15371 -39787,O=C(Cc1c[nH]c2ccccc12)N/N=C/c1cccc(F)c1,0,0.4022114,5664 -39803,CCC(CO)NC1=C([N+](=O)[O-])C(=O)CC(C)(C)C1,0,0.123363525,21880 -39814,Cc1ccc(NC(=S)NC2CCCC2)cc1C,0,0.30803573,9390 -39824,Cc1ccc(-n2c(C)n[nH]c2=S)cc1C,0,0.29803577,9960 -39831,Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)NCCc1ccccc1,0,0.59924585,1743 -39833,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21,0,0.16479774,19169 -39844,COC(=O)c1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.2094963,15720 -39845,COc1ccc(C(C)NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.31602803,9005 -39871,COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.16177168,19397 -39886,CCN1CCN(CC2CC3C=CC2C3)CC1,0,0.2477646,12965 -39903,C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,1,0.4630045,4102 -39906,COC(=O)c1c(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCC2,0,0.43277028,4811 -39920,CCOC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.5065392,3192 -39948,CCCCP(=O)(CCCC)CCP(=O)(c1ccccc1)c1ccccc1,0,0.30192646,9731 -39952,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.275041,11258 -39981,Cc1ccc(SCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.1343263,21231 -39985,COC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(C)cc2)c1,0,0.22603409,14522 -39987,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1,0,0.5316283,2715 -39991,CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc(C(=O)OC(C)C)c1C,0,0.2127231,15470 -40009,Cc1occc1C(=O)NNC(=O)Nc1ccc(F)cc1F,0,0.25935325,12194 -40057,Cc1ccc(NC(=O)/C=C/C(=O)O)c([N+](=O)[O-])c1,0,0.42125815,5109 -40063,CCCCCc1ccc(-c2ccc(/C=C/C(N)=O)cc2)nc1,0,0.60323274,1695 -40098,CCCCCOP(=O)(c1ccccc1)c1ccccc1,0,0.4123085,5352 -40105,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O,0,0.14738421,20398 -40123,Cc1ccc(OCc2nnnn2-c2ccccc2)cc1,0,0.25504005,12455 -40127,CC(C)(C)NC(=S)NCCc1ccccc1,0,0.31218076,9196 -40128,CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C,0,0.22844511,14331 -40141,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccncc1,0,0.59598213,1776 -40147,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1,0,0.48129156,3685 -40154,O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1,0,0.60392004,1687 -40158,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.2427361,13314 -40168,Cc1cccc(C)c1NC(=S)NC1CCCCC1,0,0.2997598,9851 -40169,CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)N(C)C1=S,0,0.4701149,3925 -40176,C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1,0,0.5739604,2033 -40184,COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1,0,0.19478945,16874 -40192,CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1,0,0.473708,3842 -40198,O=C(N/N=C/c1ccco1)Nc1ccccc1,0,0.40039712,5731 -40221,O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-],0,0.25892553,12224 -40241,CC(=O)N1C(=O)CC(C)N(C(C)=O)c2ccc([N+](=O)[O-])cc21,0,0.23934416,13555 -40247,Cc1nnc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)s1,0,0.3523175,7374 -40252,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)c1,0,0.20359829,16167 -40267,O=C(Nc1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.52421373,2847 -40272,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccc(Cl)cc1,0,0.18139282,17920 -40282,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(O)cc2)c([N+](=O)[O-])cc1OC,0,0.44082746,4603 -40302,Cc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1176929,22194 -40306,COc1ccccc1OCCCCOc1ccccc1C(C)=O,0,0.29189137,10291 -40320,COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccccc2)cc1,0,0.25070205,12743 -40328,COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(OC)cc2)cc1OC,0,0.6245854,1448 -40332,C/C=C/c1ccc(OCCCCOc2ccc(OC)cc2)c(OC)c1,0,0.41303635,5336 -40356,C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Cl)cc1,0,0.63832617,1306 -40368,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.7696325,421 -40370,CCOc1ccccc1OCCCCOc1ccccc1F,0,0.34501114,7677 -40376,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C,0,0.41676387,5234 -40380,COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc2c1OCO2,0,0.5303745,2734 -40382,S=C(Nc1ccc(Br)cc1)N1CCCC1,0,0.25878826,12235 -40396,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.49403608,3434 -40412,CCCC(=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.18970072,17288 -40424,O=C1N/C(=C\c2ccc(O)cc2)C(O)=C1C=NCc1ccccc1,0,0.6947585,837 -40458,O=C(COc1ccc(F)cc1)N1c2ccccc2CCc2ccccc21,0,0.3862213,6170 -40459,O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.5158074,3018 -40484,CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1,0,0.3367028,8017 -40495,Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-],0,0.45128974,4371 -40521,CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.16312698,19291 -40547,CC(C)(C)NC(=O)c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1,0,0.21036413,15638 -40553,OC(c1ccncc1)(c1ccc(F)cc1)c1ccc(F)cc1,0,0.38920775,6079 -40564,Cc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.4748215,3824 -40603,COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1,0,0.51164734,3112 -40621,COC(=O)CCC(=O)NC(=S)Nc1c(C)cccc1C,0,0.25487065,12463 -40628,COc1ccccc1N(CC(O)COc1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.50249803,3278 -40635,COc1ccccc1C(CC(=O)Nc1ccccc1C)c1ccc(OC(C)C)cc1,0,0.3807644,6335 -40657,Cc1nn(C(C)C(=O)N2CCOCC2)c(C)c1[N+](=O)[O-],0,0.13978517,20867 -40661,CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.47331232,3849 -40665,CCOc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.2044097,16095 -40696,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.08834717,23400 -40701,Cc1cccc(N(CC(=O)O)CC(=O)O)c1,0,0.15634185,19778 -40716,Cc1sc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2c1-c1ccccc1,0,0.69196695,858 -40719,CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1,0,0.5470883,2470 -40736,COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1,0,0.25624096,12395 -40759,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,0,0.51934665,2934 -40763,CNC(=S)NNC(=O)c1ccccc1Br,0,0.39991683,5742 -40792,Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],0,0.2887415,10450 -40803,O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1,0,0.3610225,7065 -40820,CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccccc2Cl)c1,0,0.33117756,8267 -40821,C/C=C/c1ccc(OCCOc2ccc(C=O)cc2OC)c(OC)c1,0,0.59054315,1828 -40823,Cc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1,0,0.36094123,7072 -40824,O=C(CCn1cnc2ccccc2c1=O)Nc1nc(-c2ccc(Br)cc2)cs1,0,0.35347688,7329 -40826,Cc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12,0,0.1943816,16908 -40852,Cc1cc(C(=O)NCc2cccs2)ccc1[N+](=O)[O-],0,0.28643566,10577 -40856,CCOC(=O)c1ccc(NC(=S)NNC(=O)COC)cc1,0,0.23054712,14163 -40864,Cc1ccnc(NC(=S)NC(=O)c2cncc(Br)c2)c1,0,0.41065174,5411 -40902,O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.19396329,16946 -40921,O=S(=O)(C(=CNc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,0,0.43004838,4897 -40934,CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.5152863,3027 -40957,O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1,0,0.27320796,11357 -40972,COCCNC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.24232027,13346 -40986,COc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1,0,0.18136436,17922 -41040,C=CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O,0,0.64808893,1202 -41060,CC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1,0,0.22133975,14869 -41067,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)cc1,0,0.40058866,5722 -41075,O=C(CCNc1ccc(Cl)cc1)c1cccs1,0,0.14262955,20715 -41082,O=C(Nc1ccc(F)cc1F)c1ccccc1-c1ccccc1,0,0.5150335,3033 -41130,COC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1,0,0.25067458,12745 -41133,Oc1ccc(/C=N/Nc2ncc(Br)cn2)cc1,0,0.73411727,611 -41143,CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(OC)c(OC)c1,0,0.43775102,4676 -41153,CCOC(=O)c1cccc(-c2ccc(C=O)o2)c1,0,0.35773197,7164 -41156,Cc1ccccc1C(=O)Nc1c2c(nc3ccccc13)CCCC2,0,0.5111205,3118 -41158,O=c1c2ccccc2nc(/C=C/c2ccccc2)n1CCc1ccccc1,0,0.74469763,548 -41162,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1,0,0.1952556,16843 -41184,COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C,0,0.44912684,4422 -41185,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1,0,0.48472834,3616 -41207,COc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.61145115,1590 -41215,CC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1,0,0.6422797,1270 -41238,Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1,1,0.30798304,9393 -41244,COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.29196262,10286 -41248,Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-],0,0.45788345,4218 -41252,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1,0,0.3497608,7479 -41275,COCCCNC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.17333195,18534 -41286,O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.29032755,10365 -41303,O=C(Nc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.45973167,4182 -41310,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1,0,0.17776583,18201 -41315,COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.64958626,1193 -41334,CCN1CCN(C(=S)NCc2ccc(C)cc2)CC1,0,0.2545689,12486 -41348,CCN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,0,0.253772,12526 -41362,CNC(=S)NNC(=O)c1sccc1C,0,0.33496317,8100 -41375,Cc1c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1C,0,0.3280056,8407 -41378,Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1,0,0.5720421,2059 -41380,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1,0,0.62150365,1476 -41384,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C,0,0.5623,2207 -41395,CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.5466889,2473 -41417,COc1ccc(CCNC(=O)C(C)Sc2ccc(C)cc2)cc1OC,0,0.21269108,15472 -41427,CC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1,0,0.37456667,6561 -41450,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCc3ccc(Cl)cc3)n2)cc1,0,0.24631251,13075 -41456,CCCCOC(=O)c1ccc(NC(c2ccc(C)cc2)P(=O)(OC)OC)cc1,0,0.29954875,9869 -41484,Oc1cc(-c2ccccc2)c2ccccc2c1,0,0.6286032,1399 -41485,CCOC(=O)c1c(CSc2ccccc2)oc2ccc(O)cc12,0,0.4822791,3663 -41492,O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O,0,0.52136755,2901 -41495,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(F)c1,0,0.38217002,6296 -41499,CN=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.39012977,6047 -41500,N#Cc1ccc(Oc2nc(C#N)cc(-c3ccccc3)n2)cc1,0,0.6073649,1643 -41519,Cc1ccc2occ(C3NC(C(=O)O)CS3)c(=O)c2c1,0,0.25042373,12763 -41531,CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2)C1,0,0.21644697,15184 -41549,CCNC(=S)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.41053534,5415 -41568,COc1cc(/C=N/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O,0,0.5262939,2809 -41582,CCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.5392921,2578 -41583,O=C(O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12,0,0.2097879,15700 -41628,COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O,0,0.8814123,84 -41635,COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)c(OC)c1,0,0.76574063,437 -41644,COc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.22105315,14892 -41654,O=C(CSc1nnc(-c2ccncc2)o1)NCc1ccccc1,0,0.109790795,22574 -41663,Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C,0,0.57027984,2088 -41666,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)o2)cc1,0,0.75049067,512 -41669,COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1O,0,0.5216599,2897 -41673,Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1,1,0.650892,1186 -41676,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.38752136,6131 -41695,COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1,0,0.8042357,272 -41707,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3cccc(C)c3)n2)CC1,0,0.5463883,2478 -41735,CCCC1N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3(C)C,0,0.45258507,4338 -41741,C=CCNC(=O)C(=O)N/N=C/c1ccco1,0,0.24724644,13010 -41743,CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccc(Cl)cc2)C1,0,0.5071661,3181 -41746,COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c(OC)c1,0,0.76093924,455 -41755,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.19176713,17132 -41817,O=C(CNS(=O)(=O)c1ccc(Br)s1)NC1CCCc2ccccc21,0,0.28147918,10881 -41825,CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2ccccc21,0,0.7782218,377 -41826,O=C(O)CCCCCNc1ccc2nsnc2c1[N+](=O)[O-],0,0.19111146,17191 -41845,COc1cc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)ccc1O,0,0.83276284,185 -41849,CCCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.32027438,8745 -41878,CNC(=S)NNC(=O)COc1ccc(C)c(C)c1,0,0.2411935,13430 -41898,Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)cc2)n1,0,0.66684633,1046 -41899,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1,1,0.796564,314 -41903,CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc54)c(=O)c3c2)cc1,0,0.37667936,6495 -41916,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C3)[C@@H]2C1=O,0,0.12982424,21479 -41917,Cc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1,0,0.54530567,2488 -41931,Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C,0,0.37272075,6631 -41933,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cncc(Br)c1,0,0.33239567,8211 -41939,COc1ccc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1,0,0.5984291,1755 -41943,NNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3,0,0.4946081,3425 -41947,COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1OC,1,0.8443297,154 -41958,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1F,0,0.589311,1849 -41964,CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12,0,0.5022191,3282 -41972,COc1ccc(C(=O)NNC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC,0,0.49976462,3327 -41996,Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1,0,0.16100171,19458 -42020,O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0,0.38907322,6082 -42067,Cc1ccccc1C(=O)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O,0,0.1759362,18338 -42080,Cn1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.46395352,4087 -42083,Cc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],0,0.30101404,9780 -42094,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.25974593,12161 -42108,COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1,0,0.5775802,1992 -42117,Cc1c(C(=O)N/N=C/c2ccc(O)cc2)sc(=S)n1C,0,0.69932085,803 -42123,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1OC,0,0.39022833,6038 -42130,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)n[nH]2)s1,0,0.5831578,1928 -42177,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(F)cc1,0,0.3244662,8570 -42178,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1,0,0.6285284,1400 -42186,O=C(N/N=C/c1cccs1)c1c[nH]c2ccccc12,0,0.6672639,1040 -42199,CC(=O)N1N=C(c2ccc(Cl)cc2)OC1(C)C,0,0.23604017,13766 -42257,COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1,0,0.34817585,7550 -42266,O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1,0,0.81785756,230 -42275,Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)c(C)c1,0,0.27141213,11475 -42278,Cc1ncc([N+](=O)[O-])n1Cc1cccc2ccccc12,0,0.46698186,4009 -42290,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(Cl)cccc1Cl,0,0.47883648,3734 -42310,O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12,0,0.47252193,3864 -42364,O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.4679246,3977 -42371,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1,0,0.4791722,3729 -42395,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1,0,0.4223598,5085 -42404,Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1,0,0.47638017,3787 -42420,COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1,0,0.5137467,3062 -42424,COc1ccc(C)cc1NC(=O)C(Sc1ccccc1)c1ccccc1,0,0.46432126,4077 -42439,O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21,0,0.7032263,771 -42445,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,0,0.28457096,10696 -42463,Cc1ccc(/C=N\NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1,0,0.72989833,634 -42466,NC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.5506208,2399 -42474,CC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O,0,0.19335137,17000 -42504,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.4048133,5582 -42508,CCCC(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C,0,0.26924765,11608 -42517,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.23864096,13601 -42525,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O,0,0.5695743,2097 -42529,Cc1ccccc1NC(=O)Cn1c([N+](=O)[O-])cnc1C,0,0.14152092,20776 -42554,O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.5462091,2482 -42570,O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccco1,0,0.15890513,19610 -42578,CC(=O)N1N=C(C)CC1c1ccc(O)cc1,0,0.2744177,11292 -42579,Cc1ccc(C(=O)NC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1,0,0.3379284,7956 -42580,CN(C)CCCSc1nc(-c2ccccc2)nc2c1CCC2,0,0.23082632,14143 -42586,CC1=N/C(=C\c2ccc(OC(C)C)cc2)C(=O)N1c1ccc(C(=O)O)cc1,0,0.47473943,3825 -42592,Cc1ccc2nc3sc(C(=O)Nc4c(C)[nH]c(=O)[nH]c4=O)c(N)c3cc2c1,0,0.7130254,715 -42595,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1,0,0.27501228,11261 -42623,O=c1c([N+](=O)[O-])c[nH]c2ccccc12,0,0.38539436,6193 -42627,Cc1ccc(C(O)(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1,0,0.3986787,5769 -42629,Oc1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)OCO2,0,0.5515902,2377 -42633,CC(=O)Nc1ccc(NCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1,0,0.17071038,18699 -42642,O=C(NNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1,0,0.3285108,8385 -42668,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1,0,0.42198038,5090 -42683,O=C(Nc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.19358253,16983 -42689,Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc(N)c1C#N,0,0.84922653,140 -42705,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)c(OC)c1,0,0.3408421,7842 -42706,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1,0,0.46479478,4067 -42710,CC(C)(C)c1cc(-n2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5625141,2201 -42719,COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O,0,0.65331334,1167 -42730,O=c1c2c3c(sc2nc(NCCO)n1Cc1ccco1)CCCCC3,0,0.5257753,2821 -42735,O=[N+]([O-])c1ccc(N=Cc2sc3ccccc3c2O)cc1,0,0.742984,559 -42755,O=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2,0,0.7714933,411 -42758,CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)c1ccc(Br)cc1)OCO2,0,0.40638492,5532 -42808,CCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC,0,0.15006222,20217 -42813,COc1ccc(CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.19818561,16618 -42822,CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,0,0.4317802,4849 -42826,COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)cnn23)cc1OC,0,0.65351564,1166 -42828,COC(=O)Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,0,0.28005967,10973 -42841,Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl,0,0.24048942,13480 -42855,Nc1ccc2c(c1)Cc1ccccc1-2,0,0.52237,2877 -42892,COC(=O)Nc1nnc(/C=C/c2ccccc2)s1,0,0.51250786,3092 -42901,COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4)c(C)nn23)cc1OC,0,0.6655858,1060 -42902,Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)cc1C,0,0.6853063,912 -42911,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1,0,0.42881483,4920 -42937,CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12,0,0.13325822,21299 -42947,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.47947535,3720 -42973,Cc1nn2c(Nc3ccc(F)cc3)c3c(nc2c1-c1ccccc1)CCC3,0,0.62561697,1436 -42988,COC(=O)c1ccc(N=NNc2ccc(C(=O)OC)cc2)cc1,0,0.3260652,8502 -42989,CC1=C(C#N)C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1,0,0.39093602,6018 -42998,COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCC(C)CC3)n2)cc1,0,0.2621975,12022 -43004,O=c1cc(O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2[nH]1,0,0.83715016,173 -43006,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C2(O)C(F)(F)F,0,0.2627056,11984 -43024,COc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1,0,0.74831736,525 -43026,O=C(NCCOc1ccc(F)cc1)c1ccccc1SCc1ccccc1,0,0.24427922,13200 -43044,O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1,1,0.6602962,1101 -43054,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1,0,0.70189685,783 -43072,CCCCN1CN(Cc2ccco2)CNC1=S,0,0.23106995,14129 -43077,CCOC(=O)c1ccc(N2CN(CC)CNC2=S)cc1,0,0.21602274,15214 -43123,CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.648522,1200 -43124,CCCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1,0,0.4042714,5596 -43141,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.20833936,15793 -43147,CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccccc2C)cc1,0,0.14815882,20355 -43154,CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1O,0,0.69024783,873 -43158,O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccncc2)s1,0,0.48500872,3610 -43175,CC(=O)N/C(=C\c1ccccc1)C(=O)NC(C)C(=O)O,0,0.110394284,22553 -43182,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1,0,0.4426793,4564 -43184,CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C,0,0.7632504,443 -43191,O=[N+]([O-])c1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.40088767,5708 -43199,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=S)Nc3ccccc3)C2=O)cc1,0,0.37844288,6421 -43202,COc1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1,0,0.69996446,796 -43204,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Cl,1,0.5508666,2393 -43207,CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.36894044,6772 -43262,N#C/C(=C\c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O)C(N)=O,0,0.5361219,2630 -43322,CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.25138634,12698 -43344,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)c(F)c1,0,0.2873316,10527 -43351,CCCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.20560467,16001 -43357,COc1cc(CN2CC(C)CC(C)C2)cc([N+](=O)[O-])c1O,0,0.28710136,10542 -43361,CC(=O)N1C(C)c2ccccc2C(C)(C)CC12CCCCC2,0,0.31721196,8938 -43364,COc1ccc(-c2ccccc2)cc1NCc1ccc(OC)c(OC)c1,0,0.6048059,1671 -43366,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccn1,0,0.35884064,7138 -43373,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1ccccc1)c1ccccc1,0,0.64133126,1283 -43380,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2cccs2)c1,0,0.29701167,10017 -43383,O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/C=C/c1ccccc1,0,0.22556691,14546 -43384,CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O,0,0.28344378,10756 -43385,Cc1cccc(OCC(=O)N/N=C/C=C/c2ccco2)c1,0,0.60309446,1698 -43404,O=C(N/N=C/c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.33709058,7996 -43415,Cc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1,0,0.5994445,1741 -43487,Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)c1,0,0.31617945,8993 -43497,O=c1c2ccccc2[nH]c(=S)n1Cc1cccs1,0,0.28627548,10592 -43504,O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.62537104,1439 -43505,CN(C)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.84892887,142 -43507,COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1,1,0.7374581,595 -43518,OC(c1ccccc1)(c1ccccc1)c1ccncc1,0,0.30261317,9682 -43521,CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C,0,0.40257186,5653 -43526,O=C(CCc1ccccc1)NC(=S)Nc1cccc(Br)c1,0,0.5354039,2645 -43543,Cc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)c(C)c1,0,0.31097025,9252 -43553,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O,0,0.41755533,5210 -43564,COc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1,0,0.29854974,9926 -43586,Cc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,0,0.68133837,939 -43597,CCSc1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1,0,0.2904295,10360 -43601,CCCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12,0,0.66328126,1077 -43604,CC(=O)N1c2ccc([N+](=O)[O-])cc2NC(=O)CC1C,0,0.28952634,10411 -43618,CCn1cc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)n1,0,0.49987116,3322 -43620,COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1,0,0.48523754,3602 -43627,COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.35161558,7407 -43653,O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1Cl,0,0.46568292,4045 -43668,CCOC(=O)N/N=C/C=C/c1ccccc1,0,0.38809556,6114 -43672,Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Cl)c3)cc2)cc1,0,0.4059924,5543 -43692,O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1ccccc1,0,0.23722103,13692 -43699,CCc1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.1842562,17704 -43706,Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,0,0.63389385,1341 -43721,c1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1,0,0.536203,2628 -43733,CC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1,0,0.12841606,21584 -43752,CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1,0,0.5978935,1760 -43771,CC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1,0,0.6400036,1291 -43785,S=C(NCc1ccccn1)Nc1ccccc1Cl,0,0.38191748,6302 -43800,O=C(Cc1ccccc1Cl)NCCCn1ccnc1,0,0.22787541,14378 -43803,COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c1,0,0.24786295,12959 -43828,Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C,0,0.24310899,13290 -43841,COc1ccc(NC(=O)C(C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1,0,0.28616208,10594 -43843,CC1(C)CC(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1,0,0.14516684,20539 -43845,Cc1cc(C)c(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c(C)c1,0,0.3778222,6448 -43864,Cc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.34624144,7623 -43865,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.3475161,7571 -43866,CCCc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1,0,0.26615852,11773 -43884,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.67043984,1016 -43892,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc1,0,0.55021006,2406 -43898,Clc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12,0,0.8253114,211 -43921,O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1,0,0.21504651,15299 -43961,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1,0,0.32039607,8739 -43971,CC(C)OC(=O)NC(c1ccccc1)C(Cl)(Cl)Cl,0,0.3386707,7926 -43978,COc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1,0,0.3397984,7885 -43981,CC(OC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O)C(=O)c1ccccc1,0,0.3336948,8159 -43985,CN1c2ccccc2N(C)C1(C)c1ccccc1,1,0.5390912,2580 -43988,CC(/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12)=C\c1ccco1,1,0.8990348,60 -44004,COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5610246,2227 -44027,Cc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-],0,0.70235693,776 -44048,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12,0,0.15977381,19551 -44056,CC(=O)c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,1,0.50025374,3316 -44063,O=[N+]([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.5743438,2027 -44086,O=C(CO)N/N=C/c1cccc(Cl)c1Cl,0,0.55904704,2253 -44109,CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)cc1,0,0.37237778,6647 -44121,O=C(Cn1nnc2ccccc21)c1ccccc1,0,0.2549561,12460 -44125,CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1,0,0.55302376,2355 -44129,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2cccs2)c1,0,0.24600013,13096 -44134,CC1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1,0,0.29962385,9861 -44139,Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.30092436,9782 -44142,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.32084432,8723 -44148,O=C(NNS(=O)(=O)c1ccccc1)c1cccs1,0,0.31364182,9119 -44153,Cc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,1,0.53231835,2699 -44157,CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1,0,0.2339435,13906 -44171,C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.29445913,10143 -44174,O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1,0,0.52008575,2926 -44180,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.15984793,19542 -44192,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)Cc2ccc(OC)cc2)cc1,0,0.26637906,11766 -44193,COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2,0,0.20885326,15765 -44197,Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2ccccc2Cl)cc1Cl,0,0.37077788,6701 -44210,CCCC1=NN(C(=O)Cc2ccc(OC)cc2)C(O)(C(F)(F)F)C1,0,0.35191476,7394 -44230,O=C(NCc1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.30258772,9685 -44262,COc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)cc(OC)c1OC,0,0.5396812,2567 -44281,CCOC(=O)C1=C(C)C2C3C(=O)N(c4cc(C)ccc4C)C(=O)C3C1(C)C1C(=O)N(c3cc(C)ccc3C)C(=O)C21,0,0.5086358,3157 -44314,Cc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C,0,0.4879525,3559 -44317,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0,0.22894712,14289 -44340,COc1ccc(C(NC(=O)C(C)C)c2c(O)ccc3ccccc23)cc1OC,0,0.65664107,1134 -44356,O=C(N/N=C/c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.46738937,3996 -44370,Cc1ccc(CC(CC(=O)O)C(=O)NCc2ccccc2)cc1,0,0.123029836,21896 -44378,COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(OC)n1,0,0.16984224,18767 -44410,O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1,0,0.36376986,6939 -44413,COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1,0,0.39014298,6045 -44429,Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.7811975,362 -44465,CC(=O)N1Cc2ccccc2C(C)CC12CCCCC2,0,0.26250723,11998 -44469,CCCCOC(C)n1cc(F)c(=O)[nH]c1=O,0,0.21969281,14980 -44474,ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1,1,0.41807997,5199 -44482,CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.81065583,252 -44496,CC(C)COc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.32542074,8532 -44500,COc1ccccc1NS(=O)(=O)/C=C/c1ccccc1,0,0.53090245,2725 -44512,Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c12,0,0.4697593,3934 -44518,C=C(C)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.47205883,3875 -44529,O=C(COc1ccc(Cl)cc1Cl)N(c1ccccn1)C1CCCCC1,0,0.22613569,14516 -44554,O=[N+]([O-])c1cccc(S(=O)(=O)NCC2CCCO2)c1,0,0.16137357,19438 -44587,O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCCOc1ccccc1,0,0.36299932,6969 -44597,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.13009603,21465 -44603,COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.32145756,8698 -44608,CCc1nn2cc(C(=O)c3cc(C)ccc3O)cnc2c1-c1ccc(F)cc1,0,0.6641683,1072 -44615,COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.3269984,8460 -44616,Cc1cccc(-n2c(-c3cccs3)nc3ccccc3c2=O)c1,0,0.5804945,1958 -44651,CC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.24401818,13224 -44672,Cc1cc(=O)n2ccsc2n1,0,0.24211067,13366 -44679,COC(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.31221583,9195 -44696,O=C(COc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.42907217,4917 -44699,Cc1ccc(C)c(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1,0,0.9178113,38 -44739,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.2006162,16424 -44740,CCNC(=S)Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC,0,0.20321006,16204 -44747,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.12584507,21726 -44766,O=C(CSCc1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.10167761,22919 -44774,O=C(N/N=C/C=C/c1ccccc1)c1ccncc1,0,0.46660697,4024 -44790,C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1cccc(C)c1,0,0.17080896,18696 -44817,Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)n3c2cc1C,0,0.27196062,11430 -44824,CC(=O)Nc1cccc2ncccc12,0,0.3044582,9577 -44841,O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccccc1F,0,0.4653745,4056 -44843,CN1CCN(C(=O)/C=C\C(=O)O)CC1,0,0.2824499,10813 -44857,CCOc1cc(NC(=S)NCCCOC)c(OCC)cc1NC(=O)c1ccco1,0,0.27093676,11508 -44879,N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1,0,0.7097862,733 -44880,CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.6245731,1449 -44896,Cc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1,0,0.37389633,6580 -44900,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O,0,0.7556305,483 -44923,O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1O,0,0.42880854,4921 -44970,Cn1cc(Br)c(C(=O)NNC(=O)c2ccc(Br)cc2)n1,0,0.3099223,9300 -45001,Cc1cccc2cc(C#N)c(SCC(=O)NCc3cccs3)nc12,0,0.6643527,1071 -45003,CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1,0,0.37620834,6505 -45023,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1,0,0.55461437,2326 -45026,Cc1cc(C)c(C#N)c(SCc2ccccc2[N+](=O)[O-])n1,0,0.53893065,2582 -45027,O=C(COc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.32290548,8641 -45033,O=C1S/C(=C\c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21,0,0.8038729,274 -45053,CN(C)S(=O)(=O)c1ccc(N2C(=O)CC2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1,0,0.47056627,3915 -45057,COc1ccccc1NCC(=O)N/N=C(\C)c1ccc(Br)s1,0,0.47717768,3770 -45073,Cc1cccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)c1,0,0.1475279,20390 -45091,C=CCn1c(C(C)NC(=O)c2ccc(C)cc2)n[nH]c1=S,0,0.22482,14594 -45093,N#C/C(=C\c1ccco1)c1nc2ccccc2s1,0,0.76620936,435 -45107,CC(/C=C/c1ccc(N(C)C)cc1)=N/N=C1/NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1,1,0.69334745,848 -45110,CC(=O)N(CCCCl)C(C#N)c1ccccc1,0,0.77530485,392 -45168,CC(C)C(OC(=O)C1=Cc2ccccc2OC1)C(=O)NC1CCCC1,0,0.18510644,17641 -45184,N#CCCS(=O)(=O)c1ccc(N)cc1,0,0.477866,3761 -45187,CCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],0,0.26350665,11949 -45203,C=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1,0,0.44883618,4430 -45220,Cc1cc(C)c(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c(C)c1,0,0.24003431,13510 -45229,Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.24332266,13271 -45238,CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.26350975,11948 -45242,Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccncc2)cc1,0,0.45776242,4219 -45247,O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c2ncccc12,0,0.5299536,2745 -45252,N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1,0,0.4488647,4429 -45289,Cc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc32)cc1,0,0.4140921,5310 -45297,Cc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1,0,0.1901264,17257 -45316,CCC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,0,0.41578493,5257 -45320,O=C(NNC(=O)C1CC1c1ccccc1)c1ccccc1[N+](=O)[O-],0,0.34290028,7761 -45351,COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1,1,0.71106964,725 -45357,C=CCC(CC=C)(NC(=O)c1cccc(C)c1)c1ccccc1,0,0.51345325,3069 -45369,CCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.30880558,9350 -45392,O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.26806068,11665 -45396,CCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C,0,0.2928176,10236 -45398,Cc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2ccco2)c2ccccc21,0,0.77950263,369 -45430,Cc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-],0,0.41552675,5265 -45440,COc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-],0,0.1528173,20030 -45441,CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O,1,0.8709433,101 -45444,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1,0,0.60285217,1702 -45448,Cc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)c1,0,0.33917204,7905 -45467,C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1OC,0,0.36738122,6833 -45474,O=C(NCc1cccnc1)c1ccccc1[N+](=O)[O-],0,0.20980108,15699 -45478,Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c(C)c1,0,0.30466947,9568 -45511,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.19707115,16712 -45515,CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2,0,0.4419047,4583 -45532,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)c1,0,0.22115436,14886 -45560,CN(C)c1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.36318982,6961 -45600,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.30169612,9741 -45606,CCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.37089902,6696 -45666,COc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)c1,0,0.5819799,1942 -45667,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F,0,0.47026163,3921 -45672,CCOC(=O)N/N=C(C)/C=C/c1ccco1,0,0.5040189,3251 -45676,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccccn1,0,0.5552001,2318 -45691,COC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(N)c(=O)c2c1C,0,0.3875833,6130 -45713,CCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC,0,0.30706117,9443 -45718,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.33722875,7990 -45719,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C,0,0.3449411,7682 -45720,Cc1ccc(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1,0,0.30284882,9669 -45749,COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1OC,0,0.4182878,5190 -45775,COc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.488298,3551 -45788,Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccco2)c(C)c1,0,0.3232538,8629 -45800,Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.29972064,9855 -45802,CCCSc1cc(NCCOC(C)=O)c([N+](=O)[O-])c2nonc12,0,0.2951294,10102 -45832,COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC,0,0.16101044,19457 -45848,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl,0,0.84588313,152 -45852,O=c1oc2ccc(Br)cc2cc1S(=O)(=O)c1ccc(F)cc1,0,0.6636496,1074 -45855,CC(/C=N\N1CCN(Cc2ccc(C)cc2)CC1)=C\c1ccccc1,0,0.30053458,9804 -45862,O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl,0,0.64157254,1280 -45888,CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccc(OC)cc1,1,0.87566197,93 -45889,COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1,1,0.68783575,898 -45900,COC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.1602837,19509 -45905,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1,0,0.18104237,17942 -45927,O=c1c2sccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccn1,0,0.23183018,14073 -45940,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1OC,0,0.6381565,1308 -45957,COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC,0,0.63166696,1361 -45978,COc1cccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)c1,0,0.24951896,12831 -45984,CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.18173026,17903 -45987,CCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.30092075,9783 -45991,O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.48583013,3590 -45992,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12,0,0.8060436,267 -46027,N/C(=N\OC(=O)COc1ccccc1)c1ccccn1,1,0.2262831,14510 -46048,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.34995934,7470 -46063,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl,0,0.28879187,10448 -46076,CC(C)c1onc(C(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.2329799,13977 -46078,CCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1,0,0.17887123,18097 -46082,CC(C)OCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.13407184,21247 -46103,CCn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21,0,0.7059539,756 -46104,O=C(N/N=C\c1cccc(Cl)c1)c1n[nH]c2c1CCCC2,0,0.64323056,1254 -46116,CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccccc2)CC1,0,0.15742075,19706 -46124,C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccco1,0,0.31309402,9150 -46137,Cc1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1,0,0.7185555,685 -46145,COP(=O)(OC)c1nc(-c2ccccc2)oc1N1CCOCC1,0,0.16265129,19333 -46148,COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1,0,0.29727054,9998 -46156,O=c1c(Cl)c(NCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.3038623,9612 -46207,COc1cccc(C2SCC(=O)N2c2ccc(Cl)cc2)c1OC,0,0.5398056,2566 -46209,COc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.475842,3796 -46224,COc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1,0,0.43335056,4794 -46235,COc1ccccc1Nc1ncc(C(=O)Nc2ccc(OC)c(OC)c2)c2ccccc12,0,0.7966701,313 -46313,Cc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1,0,0.4029759,5642 -46337,CCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.27616763,11190 -46341,Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCCCOC(C)C)C2=O)cc1,0,0.5122398,3101 -46366,COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)cc1OC,0,0.78367525,359 -46380,COc1cc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc(OC)c1OC,0,0.67959654,952 -46394,O=C(Cc1ccc(F)cc1)N/N=C/c1ccccn1,0,0.37261653,6635 -46417,Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1,0,0.28927666,10422 -46449,CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)c1ccc(Cl)cc1,0,0.5106339,3127 -46454,CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OCC,0,0.35366607,7321 -46491,Cc1ccc(OCC(=O)N/N=C\c2cccs2)c([N+](=O)[O-])c1,0,0.5635575,2187 -46495,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1Cl,0,0.11447909,22357 -46515,Cc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1,0,0.4150877,5276 -46521,CCN1CCN(C(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)CC1,0,0.65424556,1161 -46529,CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.92149585,37 -46545,COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.2525962,12600 -46559,O=c1c(Cl)c(NCc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.31216764,9198 -46561,COc1cc(/C=N/NC(=O)c2ccccn2)cc2c1OCO2,0,0.40695897,5512 -46573,CCOC(=O)C(=O)NNc1ccccc1C,0,0.25313497,12566 -46593,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1cccnc1,0,0.47584096,3797 -46613,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC,0,0.6860763,907 -46641,COc1ccc(CN(CCC(c2ccc(F)cc2)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1,0,0.17874046,18110 -46646,C=CCC(NCc1ccccc1)c1ccccc1,0,0.4562984,4251 -46658,CCOCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21,0,0.5589379,2255 -46660,O=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.47662762,3783 -46665,Cc1cc(Oc2cc(N)cc([N+](=O)[O-])c2)ccc1Cl,0,0.44462097,4515 -46677,CCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-],0,0.21256252,15480 -46680,O=C(/C=C/c1ccccc1)Nn1cnc2ccccc2c1=O,0,0.48674783,3577 -46717,COC(=O)CCSc1cc(NCCOC(C)=O)c([N+](=O)[O-])c2nonc12,0,0.21669292,15168 -46740,Cc1ccc(CSCC(=O)NCc2cccnc2)cc1,0,0.08925317,23368 -46750,Cc1ccc(CSCCC(=O)NCCC2=CCCCC2)cc1,0,0.089714274,23352 -46761,COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC,0,0.1995151,16524 -46762,CSc1cccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)c1,0,0.21386002,15389 -46792,CCCCN(CC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.083318174,23561 -46830,Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)cc1,0,0.3370588,7999 -46840,COC(=O)c1ccc(NC(C(=O)OC)C(C)C)c([N+](=O)[O-])c1,0,0.16923364,18812 -46858,COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1,0,0.533452,2674 -46861,COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OC,0,0.22659016,14483 -46878,COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2)cc1OC,0,0.34277517,7767 -46894,COc1ccc2[nH]c(N=Nc3ccccc3C)c(O)c2c1,0,0.8117607,247 -46900,Cc1ccccc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1,0,0.5752872,2019 -46910,COCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1cccs1,0,0.25482088,12468 -46935,COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.4382032,4667 -46942,O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1ccccc1,0,0.23901284,13580 -46945,CC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12,0,0.8109874,250 -46951,Cc1ccccc1NC(=O)CN1C(=S)NC(C)(C)CC1C,0,0.07538126,23770 -46960,COCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12,0,0.3495199,7486 -46969,Cc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.1660805,19064 -46974,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1,0,0.33630657,8033 -47006,COc1cccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)c1OC,0,0.5177216,2971 -47038,Cc1cc(C)cc(NC(=O)Cc2ccc(-n3cccc3)cc2)c1,0,0.39490077,5890 -47048,COC(=O)c1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1,0,0.57185215,2064 -47049,CCc1cccc(CC)c1N1C(=O)c2cc(N3CCOCC3)c([N+](=O)[O-])cc2C1=O,0,0.718119,688 -47071,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cc(C)cc(C)c2)c1C,0,0.31742683,8924 -47077,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1C,0,0.32085186,8722 -47078,CCCCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1,0,0.36424375,6926 -47106,Cc1cccc(N2CCN(c3ccc(N4C(=O)CCCC4=O)cc3[N+](=O)[O-])CC2)c1C,0,0.16701609,18988 -47117,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(C)c2C)c1C,0,0.23431557,13890 -47132,CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.24350446,13261 -47170,Cc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.39573643,5854 -47172,Cc1nc2ccccc2nc(C)c1=NOCc1ccc(Cl)cc1Cl,0,0.48870718,3534 -47176,Cc1nc(Cl)c(C(=O)NCCC(C)C)c(C)c1[N+](=O)[O-],0,0.33046874,8297 -47178,CCOC(=O)c1ccccc1NC(=S)N1CCCCC1,0,0.08225675,23592 -47191,COCCN(C(=S)Nc1ccccc1OC)C1CCN(C(C)=O)CC1,0,0.20091754,16398 -47215,O=C(CNC(=O)c1ccncc1)N/N=C/c1cc(Br)ccc1O,0,0.8072591,264 -47218,CC(C)/C=N/NC(=O)c1cc(Br)ccc1O,0,0.633202,1347 -47231,O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(O)cc1,0,0.54847306,2445 -47266,O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1,0,0.4574692,4224 -47268,Cc1cccc(N=Nc2ccc(O)c3ncccc23)c1,0,0.8976435,62 -47293,COCCN(C(=S)Nc1c(C)cc(C)cc1C)C(C)c1cccnc1,0,0.43888614,4645 -47296,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1C,0,0.36399084,6934 -47297,CCOCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21,0,0.5272377,2793 -47302,Cc1cccc(C)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.25948724,12180 -47319,COc1ccc(/C(N)=N/O)cc1O,0,0.28134018,10886 -47324,COc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1,0,0.36819807,6795 -47335,COc1ccc(NC(=S)NCC2CCN(c3ccc(OC)cc3)C2)cc1,0,0.23751067,13681 -47342,Cc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)c1,0,0.23442405,13878 -47343,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cccc(C)c2)CC1,0,0.14238398,20732 -47344,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2cc(C)ccc2C)CC1,0,0.17899229,18089 -47361,CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.32993793,8325 -47371,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCO,0,0.06186969,24005 -47372,CC(C)=NOCC(=O)Nn1c(C)nc2ccccc2c1=O,0,0.2680057,11667 -47375,COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccc(C)cc2)cc1,0,0.63171273,1360 -47377,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1,0,0.53106123,2723 -47389,CCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCC)C2=O)SC1=S,0,0.26475203,11860 -47393,COC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12,0,0.73855835,586 -47422,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.7435256,554 -47430,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.5214244,2899 -47444,COCCn1c(-c2ccc(Cl)cc2Cl)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.5510598,2386 -47452,O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccc(O)cc1O,0,0.84610397,150 -47461,CCc1cc2c(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ncnc2s1,0,0.5794792,1972 -47499,CC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.39322743,5941 -47505,O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3Cl)C(=O)C12)c1ccccc1,0,0.52297455,2870 -47518,CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1O,0,0.79387105,324 -47541,Cc1ccc(-n2c(O)c(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2=O)cc1C,0,0.49106672,3495 -47557,Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,0,0.78773516,339 -47567,CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.42737687,4957 -47587,COC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1,0,0.67252773,1000 -47588,Cc1nc(/N=C(\N)NC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc12,0,0.6501531,1189 -47594,Cc1ccc(S(=O)(=O)N2CC(c3ccc(Br)cc3)C(C(=O)C3CO3)=N2)cc1,1,0.46784568,3983 -47603,O=C(C1=NNCC1c1ccccc1)C1CO1,1,0.23044132,14172 -47621,S=C1NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1,0,0.6780001,965 -47646,Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1,0,0.2327437,13996 -47653,O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1cccc(Br)c1,0,0.10285046,22864 -47654,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccccc2C)cc1OC,0,0.17861812,18124 -47712,C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,0,0.23130007,14113 -47719,C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccccc1O,0,0.5462061,2483 -47734,CCOC(=O)/C(C#N)=C\c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.3706627,6705 -47762,COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccccc1,0,0.2833296,10766 -47767,Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NC(C)C,0,0.53553206,2642 -47769,CCNC(=O)OCC12CC3CC(CC(C3)C1)C2,0,0.22326511,14731 -47808,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1,0,0.88176554,82 -47814,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccccc3Cl)o2)NC1=O,0,0.6586147,1118 -47816,N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1,0,0.40409055,5602 -47818,N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1,0,0.13720621,21040 -47842,N#CC(c1ccccc1)N(Cc1ccccc1)C(=O)CCCl,0,0.7621455,449 -47846,Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1C,0,0.3248285,8559 -47850,N#Cc1cccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c1C#N,0,0.4855316,3595 -47867,CCN(CC)C(=O)CN(C#N)c1nc(C)cc(C)n1,0,0.41527203,5271 -47896,CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21,0,0.77541983,391 -47915,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1,0,0.68614554,906 -47932,CCOC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1,0,0.5406168,2553 -47940,Cc1ccc2[nH]c(C(=O)O)c(NC(=O)c3ccccc3[N+](=O)[O-])c2c1,0,0.19760913,16659 -47944,CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F,0,0.3552266,7263 -47949,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.6398638,1294 -47954,CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccc(C)c(C)c1)C(F)(F)F,1,0.34913954,7500 -47960,CCc1nc(Cl)c(C#N)c2c1CCCC2,0,0.54314184,2517 -47962,CCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3,0,0.45904136,4196 -47978,CCCCOP(=O)(OCCCC)C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.32604614,8504 -47980,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccnc1,0,0.42686024,4973 -48001,CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S,0,0.6147231,1552 -48004,CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S,0,0.7085914,739 -48013,COC(=O)C(O)(c1ccc(NC(=O)Oc2ccccc2)cc1)C(F)(F)F,0,0.30257484,9688 -48024,CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccccc1)C(F)(F)F,0,0.24201755,13375 -48030,CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)csc1C,0,0.38828242,6109 -48038,CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F,0,0.14502382,20548 -48046,CCOC(=O)C(O)(c1ccc(NC(=O)Oc2ccccc2)cc1)C(F)(F)F,0,0.2730766,11365 -48056,CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CCCC1=O,0,0.17013198,18745 -48060,Cc1cc[n+](-c2nc3ccccc3nc2N=S(=O)([O-])c2cccs2)cc1C,0,0.7966765,312 -48065,CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1,0,0.56135255,2222 -48075,COC(=O)c1ccccc1NC(=O)C(=O)NCC1CCCO1,0,0.1667363,19015 -48145,CCCCNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1,0,0.23678263,13718 -48160,CCCCN(C)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.07333805,23822 -48168,O=C(O)c1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1,0,0.17134364,18663 -48179,CC1CCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1,0,0.24368617,13247 -48218,Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1C,0,0.2880038,10487 -48236,Cc1ccsc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.25568688,12422 -48277,Cc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1,0,0.75183433,505 -48281,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\C(Cl)=C\c3ccccc3)CC2)cc1,0,0.3149678,9059 -48288,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1Cl,0,0.6185011,1518 -48297,COc1ccc(/C(C)=N\Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC,0,0.67207175,1004 -48301,COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1OC,0,0.6939414,846 -48302,N#CC(Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1,0,0.41771373,5206 -48319,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1,0,0.5509741,2390 -48327,CCCCCCCN(C(=O)CCl)c1cccc(C)c1,1,0.8884309,76 -48336,O=C(/C=C/c1c[nH]c2ccccc12)c1ccccc1,1,0.91115,42 -48342,Cc1ccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc2c1,0,0.85602766,125 -48360,S=c1[nH]nc(COc2ccccc2)n1/N=C/C=C/c1ccccc1,0,0.35124028,7419 -48363,CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N(C)C)n1,0,0.55230933,2369 -48404,CC12CCCCC1N(O)C(=O)C(=O)N2O,0,0.17965665,18043 -48426,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(N)oc12,0,0.5050486,3230 -48435,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccn1,0,0.48124662,3687 -48438,CCNC(=O)/C(C#N)=C/c1c(N2CCOCC2)nc2ccccn2c1=O,0,0.3935567,5932 -48443,CN(C)CCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,0,0.24271874,13317 -48458,CCOC(=O)c1c(C)n(C)c2cc(-c3cccc(C(F)(F)F)c3)c(O)cc12,0,0.4882398,3552 -48480,Cc1ccc(-n2ncc3c(SCc4ccccc4)ncnc32)cc1,0,0.5660466,2154 -48483,Cc1cc(Cl)ccc1NC(=S)NCCCN1CCCC1=O,0,0.1667716,19009 -48491,COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1,0,0.5248897,2835 -48493,N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cccc(Cl)c3)o2)NC1=O,1,0.561891,2212 -48513,COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21,0,0.31412762,9093 -48516,Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.40496713,5576 -48530,Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1,0,0.63552,1329 -48554,O=C(NCCCn1ccnc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.14129645,20792 -48579,Cc1cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl,0,0.4542512,4305 -48587,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)CC)c12,0,0.13571239,21145 -48593,COC(=O)/C(=N/Nc1ccc(C)cc1)N1CCCc2ccccc21,0,0.33826727,7942 -48604,CCN(/N=C/c1ccc(Cl)cc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.4979134,3366 -48631,CS(=O)(=O)CCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O,0,0.18876335,17353 -48646,C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1,0,0.3831224,6269 -48683,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3ccccc3OC)[nH]n2)cc1,0,0.4493761,4416 -48714,O=C(/C=C/c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.5466798,2474 -48719,CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)C1,0,0.50855976,3159 -48736,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1,0,0.38030303,6355 -48750,FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.18086447,17948 -48760,Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1,0,0.35407174,7306 -48797,Cc1cccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c1,0,0.6092415,1613 -48824,CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/N(C)C,0,0.31094822,9254 -48844,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.43222985,4830 -48850,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccnc1,0,0.22904427,14281 -48862,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)cc1,0,0.23891462,13589 -48869,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.39653534,5826 -48872,COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2cccnc2)c1,0,0.6010355,1722 -48885,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccccc1,0,0.42511538,5012 -48886,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccs1,0,0.5817427,1947 -48887,O=C(Cc1ccc(Cl)cc1)NNC(=O)c1cnccn1,0,0.29617685,10055 -48890,CCOC(=O)c1cnc2cc(C)ccn2c1=O,0,0.16571076,19093 -48892,Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1,0,0.29599696,10063 -48939,CCNC(=S)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12,0,0.59326124,1801 -48943,CCNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.55071485,2396 -48964,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccco1,0,0.48304862,3650 -48972,Cn1c(=O)nc2n(Cc3ccccc3)c3cccc(Cl)c3cc-2c1=O,0,0.5488519,2438 -48996,COc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1OC,0,0.73045725,633 -49021,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccs2)n1,0,0.52907926,2762 -49032,Cc1nc(-c2cn[nH]c2-c2ccc(O)cc2O)cs1,0,0.65113443,1182 -49034,CCOC(=O)C(O)(c1ccc(N=Cc2ccccc2O)c(C)c1)C(F)(F)F,0,0.60671484,1652 -49039,O=C1c2ccccc2C(=O)N1CCCc1c[nH]c2ccccc12,0,0.34422606,7714 -49046,O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1,0,0.5321333,2701 -49060,Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)o1,0,0.7050176,761 -49074,CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O,0,0.60042864,1729 -49077,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)c1,0,0.60370755,1691 -49089,O=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12,0,0.20065257,16421 -49091,O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=NN21,0,0.41515777,5274 -49106,CCCCCCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21,0,0.6291134,1388 -49112,N#Cc1c(-c2ccccc2F)cc(-c2cccnc2)nc1N,0,0.6116307,1585 -49113,CCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.53804326,2593 -49125,COc1ccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)cc1,0,0.6900745,874 -49152,C=C(C)CNC(=S)N1CCNC(=O)C1CC(=O)OC,0,0.18681993,17496 -49153,CCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.14270428,20710 -49161,O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C2c3ccccc3C=NN21,0,0.3772603,6464 -49176,CCCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1,0,0.3260635,8503 -49188,COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC,0,0.5288218,2765 -49224,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC(C)C3)n2)cc1C,0,0.61580294,1545 -49225,Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21,0,0.5733412,2040 -49234,CCOC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N,0,0.7928041,327 -49265,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1,0,0.2707488,11524 -49283,CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1,0,0.6898683,877 -49285,O=C(Nc1cccc(Cl)c1)Nc1nnc(CC2=CCCCC2)s1,0,0.38533288,6196 -49324,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1,0,0.20798333,15816 -49326,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1,0,0.24396172,13230 -49328,COc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)cc1,1,0.88692373,79 -49337,O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.55951804,2247 -49354,COc1ccccc1C(O)(C(=O)NN(C)c1ccccc1)c1ccccc1OC,0,0.5604213,2237 -49362,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/NC(=O)c3ccc(C)cc3)S2)cc1,0,0.172191,18609 -49394,O=C(O)CSc1c(-c2cccs2)[nH]c2ccccc12,0,0.13983777,20865 -49423,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1,0,0.73803186,590 -49429,O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1,0,0.23908503,13572 -49445,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccccc1Cl,0,0.3449578,7680 -49448,COCCNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.19228555,17085 -49488,O=c1cc(CO)oc(C(Nc2cccc([N+](=O)[O-])c2)c2ccccn2)c1O,0,0.34880698,7515 -49519,COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccc(C)cc5)n24)COC(C)(C)C3)cc1,0,0.34690216,7594 -49530,O=c1[nH]c2ccccc2s1,0,0.28509817,10663 -49536,Cc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1C,0,0.2783651,11063 -49549,COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21,0,0.30986816,9303 -49550,O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.73122346,631 -49556,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1Br,0,0.23519775,13829 -49558,CCCCn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O,0,0.19192727,17123 -49569,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.37865105,6413 -49570,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1,0,0.37225875,6650 -49577,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.41378152,5316 -49620,CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O,0,0.7441815,550 -49629,O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O,0,0.8391765,168 -49637,COC(=O)Cn1c(=NC(=O)c2ccc(Cl)s2)sc2cc(F)ccc21,0,0.21948177,14994 -49638,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.18632303,17542 -49694,CCNc1nc(NCC)n2c(SC(C)C(=O)c3ccc(C)cc3)nnc2n1,0,0.26929447,11601 -49700,Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1,0,0.4783019,3750 -49722,Cc1ccc(CNC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1,0,0.11687952,22235 -49730,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,0,0.6304759,1372 -49733,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C)o3)cc2)CC1,0,0.12898044,21537 -49736,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.3078216,9399 -49751,O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccc(Cl)c1,0,0.43788305,4674 -49764,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)c1,0,0.13471372,21210 -49773,Cc1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1,0,0.26471254,11863 -49793,CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2,0,0.18902421,17342 -49796,CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1,0,0.48552626,3596 -49809,Cc1nnc(SCc2ccccc2)n(N)c1=O,0,0.13474192,21205 -49820,Cn1ncc2c(NNC(=O)c3ccc(Cl)c(Cl)c3)ncnc21,0,0.5562298,2298 -49821,COc1ccc(N2CC(NC(=O)NCC(C)C)CC2=O)cc1,0,0.11087546,22532 -49824,CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2O)c1C,1,0.90337974,53 -49840,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)c1,0,0.31692266,8955 -49843,COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1,0,0.063360736,23985 -49853,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc(OC)cc(OC)c1,0,0.6268247,1421 -49857,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1,0,0.30132493,9767 -49871,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCN(c2ccccc2)CC1,0,0.110521704,22547 -49890,COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.55833775,2263 -49892,CN(C(=O)COc1ccccc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1,0,0.24186942,13391 -49916,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1=COCCO1,0,0.41818088,5193 -49922,CC(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1,0,0.41881582,5170 -49934,O=C(CSc1nc(-c2ccccc2Cl)ns1)c1ccc(Cl)cc1,0,0.3489459,7511 -49950,COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC,0,0.61151695,1588 -49961,COc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1,0,0.24009192,13503 -49964,Fc1cccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.16317411,19285 -49967,O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F,0,0.27881515,11036 -49975,COc1ccc(N2CC(NC(=O)NCCC(C)C)CC2=O)cc1,0,0.11556915,22303 -49986,CCC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,0,0.35093454,7426 -49993,Cc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCOCC1,0,0.07539225,23769 -49999,O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])cc1Cl,0,0.46559173,4047 -50057,Cc1ccc2sc(NNC(=O)C3COc4ccccc4O3)nc2c1C,0,0.75457466,488 -50059,COC(=O)Cn1c(=NC(=O)c2ccc(Cl)s2)sc2cc(C)ccc21,0,0.24900967,12865 -50066,CCOC(=O)C(C)Sc1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1,0,0.33990484,7879 -50068,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)NC(=S)N1,0,0.5518567,2374 -50080,CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1,0,0.28639686,10580 -50109,Cc1ccccc1NC(=S)NCc1ccc2c(c1)cc(C)n2C,1,0.34693053,7592 -50110,Cc1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1,1,0.8964255,70 -50111,Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1C,0,0.6431043,1256 -50135,Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1C,0,0.35606107,7223 -50173,O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1)C(F)F,1,0.15304752,20004 -50192,Cc1cccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.19754776,16670 -50195,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)cc1C,0,0.14374733,20638 -50204,Cc1cc(C)cc(NC(=O)C2(c3cccs3)CCOCC2)c1,0,0.2937406,10178 -50205,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCC3=CCCCC3)c3ccco3)CC2)cc1,0,0.20638509,15944 -50208,CC(C)N1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.26080784,12093 -50249,Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1,0,0.10135111,22928 -50251,CCc1cccc(CC)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.29260778,10253 -50257,COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CC(C)(C)NC2(C)C,0,0.5796754,1967 -50290,CCNC(=O)OCCC12CC3CC(CC(C3)C1)C2,0,0.22405311,14667 -50311,O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2,0,0.11203786,22479 -50313,COC(=O)Cn1c(=NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21,0,0.40613666,5539 -50315,CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)NCCOC)cc1,0,0.3786628,6412 -50323,COc1ccc2c(c1)C1CC(C)(NC(=O)C1S(=O)(=O)c1ccc(F)cc1)O2,0,0.46089834,4143 -50346,O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1=NCCN1,0,0.3554026,7257 -50363,Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1C,0,0.51895815,2944 -50367,Cc1ccc(C)c(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.48033544,3709 -50371,Cc1cccc(NC(=O)CSc2ccc(-c3cccs3)nn2)c1C,0,0.1497202,20244 -50378,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccc(F)cc2)CC1,0,0.43451682,4759 -50381,O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1,0,0.506178,3203 -50391,COc1ccc2oc(=Nc3ccccc3)c(-c3nc4ccccc4[nH]3)cc2c1,0,0.8092769,256 -50403,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.3090867,9335 -50418,O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccc(F)cc1,0,0.4425079,4565 -50422,S=C(Nc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.21012224,15660 -50466,Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC(C)C)cc1,0,0.12900503,21535 -50481,COc1ccccc1N1CC(C(=O)Nc2nnc(SCc3ccccn3)s2)CC1=O,0,0.25303173,12574 -50496,O=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.16490382,19162 -50510,CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1,1,0.8635127,118 -50538,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.25405937,12511 -50550,CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1C,0,0.42285886,5073 -50559,CCC(CC)C(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.19798145,16631 -50566,COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.19688243,16721 -50584,COC(=O)C(C)(C)ONC(=O)Nc1ccccc1,0,0.19525824,16842 -50593,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1C,0,0.1606383,19477 -50620,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1,0,0.17579201,18346 -50644,Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1,0,0.19956689,16518 -50651,Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.2509729,12727 -50663,Cc1cc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2cc1C,0,0.40808007,5480 -50677,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)Cc3cccs3)cc12,0,0.29619735,10053 -50679,O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCOCC1,0,0.16334137,19273 -50687,Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1,0,0.08735525,23428 -50695,Cc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2,0,0.32342014,8614 -50705,NNC(=O)c1ccc(COc2ccccc2)cc1,0,0.21884932,15041 -50724,CC(=O)NC(CC(=O)NC1CCCCC1)c1ccccc1,0,0.17085002,18692 -50733,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1,0,0.26917258,11612 -50744,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC1CCCc2ccccc21,0,0.46391737,4090 -50745,Cc1ccccc1OCCSc1nnc(-c2cccnc2)n1N,0,0.19955602,16519 -50771,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)ccc1Cl,0,0.49977052,3326 -50772,COc1cccc(CN(C)CC(=O)NNC(=O)c2ccc(Cl)cc2)c1,0,0.30346948,9628 -50775,C/C(=N\OCC(=O)Nc1c(C)cc(C)cc1C)c1ccc2c(c1)OCCO2,0,0.48982388,3517 -50786,C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.07623594,23743 -50802,C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1,0,0.50913954,3152 -50815,Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1,0,0.25282356,12588 -50817,Cc1nc2ccccc2nc1OCc1cccc(Cl)c1,0,0.43765822,4681 -50819,CCCCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.3476277,7567 -50836,COc1ccccc1CNC(=O)CSc1ccc(Br)cc1,0,0.22699295,14446 -50864,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCCc1ccc(Cl)cc1Cl,0,0.25006935,12790 -50876,Cc1nc(SCC(=O)NCC(F)(F)F)c2c(-c3cccs3)csc2n1,0,0.28202614,10839 -50883,Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2)cc1[N+](=O)[O-],0,0.41458547,5287 -50886,O=C(NCc1ccc(Cl)cc1)c1ccccc1CCc1ccccc1,0,0.40385804,5609 -50891,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(Br)cc1F,0,0.43216878,4835 -50918,Cc1ccc(C)c(NC(=O)CSc2nnc3n2CCCCC3)c1,0,0.10398957,22824 -50920,CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.20116659,16382 -50929,CCCCNC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(CCOC)c1,0,0.19882204,16567 -50941,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1,0,0.3158794,9014 -50944,Nc1c(C(=O)c2ccc(Cl)cc2)sc2c1c(=O)[nH]c(=O)n2-c1ccccc1,0,0.62034756,1491 -50950,COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1,0,0.6557926,1147 -50951,O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccnc1Cl,0,0.36316824,6963 -50963,COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-],0,0.33580813,8056 -50968,COc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,0,0.5472187,2467 -50972,CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1,1,0.7448955,546 -50977,CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1,0,0.20627195,15955 -50989,CCN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.124574356,21808 -51003,O=C(OCC(=O)N1CCCCC1)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O,0,0.6675241,1039 -51013,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(F)cc1,0,0.16084924,19470 -51059,O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl,0,0.7806251,364 -51071,Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1,0,0.3185695,8851 -51082,Cc1cccc(C)c1NC(=O)COC(=O)CSc1nnc(N)s1,0,0.07155696,23858 -51099,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.33842325,7931 -51130,Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1,0,0.8370322,174 -51151,COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)n2)cc1,0,0.20681246,15911 -51172,COc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.09530908,23163 -51179,CCOC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,0,0.30572733,9511 -51185,CC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.21502349,15303 -51189,COCCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,0,0.29231906,10272 -51194,CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,0,0.2138056,15392 -51205,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)c1ccccc1,0,0.35859638,7144 -51218,N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.6632843,1076 -51226,C/C(=N\NC(=O)COc1ccc(C)cc1C(C)C)c1ccc(-n2ccnc2)cc1,0,0.37733042,6463 -51255,Cc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.14334348,20669 -51308,COc1cc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F,0,0.28757116,10514 -51343,CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cc(O)ccc2N)C1,1,0.118070506,22177 -51367,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1,0,0.3059948,9493 -51386,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1Cl,0,0.5439627,2511 -51391,CC(/C=N/N1CCN(c2ccccn2)CC1)=C\c1ccccc1,0,0.38704687,6149 -51434,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.3021126,9716 -51439,CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1,0,0.17906573,18084 -51459,CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.47384238,3836 -51464,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(O)cc1,0,0.19587004,16802 -51465,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC1CCCC(C)C1C,0,0.20710117,15888 -51512,CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(Cl)cc1Cl,0,0.35188377,7395 -51535,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1,0,0.4464144,4483 -51542,O=C(Nc1ccc(F)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.2164786,15181 -51577,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1,0,0.33615297,8040 -51587,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1,0,0.49256405,3470 -51613,O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1,0,0.19893797,16562 -51616,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl,0,0.3267108,8471 -51619,COc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,0,0.36345935,6953 -51635,O=C(OCC(=O)N1CCCc2ccccc21)c1cncc(Br)c1,0,0.13966674,20876 -51657,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)no1,0,0.09962343,22995 -51692,Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1S(=O)(=O)N(C)C,0,0.22739235,14413 -51709,CN(NC(=S)Nc1ccc(OC(F)F)cc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.2038441,16145 -51718,CCc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1,0,0.31256238,9176 -51728,Cn1c(N)c(C(=O)c2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.12179273,21961 -51735,COc1ccc(NC(=S)NN2C(C)CCCC2C)cc1,0,0.3479717,7555 -51738,CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccsc2)cc1,0,0.36759013,6825 -51748,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1,0,0.20049733,16438 -51749,COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)COc2ccc(Cl)cc2Cl)cc1,0,0.2686862,11629 -51753,CCC(/C=N/NC(=O)C1COc2ccccc2O1)CC,0,0.3953805,5872 -51754,CCC1CCCCN1C(=S)NCc1ccccc1,0,0.375139,6546 -51763,Cc1cc(C)c(NC(=O)COc2nc3ccccc3nc2C)c(C)c1,0,0.5616693,2216 -51764,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.0939536,23213 -51769,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc(Br)c1,0,0.084818445,23506 -51792,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.33377302,8154 -51809,Cc1ccc(NC(=O)CNc2ccc(Cl)cc2F)cc1,0,0.35031116,7456 -51815,CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccccc1OC,0,0.37006968,6730 -51827,Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.1949849,16863 -51869,Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1Br,0,0.47304687,3851 -51878,COCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC,0,0.5135273,3066 -51882,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1F,0,0.14119194,20795 -51896,Cc1cc(C)cc(NC(=O)C(OC(=O)c2sccc2C)c2ccccc2)c1,0,0.50405234,3249 -51903,C=CCNC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1,0,0.17428868,18460 -51904,O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCCO2,0,0.44974375,4410 -51917,CC(NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1)c1ccccc1,0,0.6750231,979 -51921,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br,0,0.48620903,3581 -51939,COc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)(Cl)Cl)cc1F,0,0.2040334,16128 -51946,COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1,0,0.09586917,23139 -52017,O=C(O)CC/C(=N/NC(=O)c1cccs1)c1ccccc1,0,0.29264995,10250 -52018,CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S,0,0.6145695,1555 -52041,COc1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Br)cn23)cc1,1,0.8162026,236 -52045,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCO)c([N+](=O)[O-])cc1OC,0,0.1679701,18913 -52046,CCC(=O)Nc1cc(ON=C(C)C)cc([N+](=O)[O-])c1,0,0.3145666,9074 -52056,COc1ccc(/C=C/C(=O)Nn2cnnc2)cc1,0,0.51208216,3103 -52084,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)OC(C)(C)C,0,0.23182371,14074 -52085,Cc1nc2cc3ccccc3cc2n1C,0,0.42705765,4968 -52100,Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)c(C)c1,0,0.66105175,1094 -52117,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/NC([S-])=Nc2ccccc2)c1,0,0.5678135,2128 -52123,CS(=O)(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1,0,0.10903154,22612 -52142,COc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1[N+](=O)[O-],0,0.57300955,2043 -52152,Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccccc1,0,0.74260694,563 -52158,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC(C)C)c2c1,0,0.23333685,13952 -52183,Cc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.14781196,20377 -52188,Cc1cccc(-c2nc(CSc3nc4c(c(=O)[nH]3)CCC4)c(C)o2)c1,0,0.1810167,17943 -52189,Cc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)CCC3)c(C)o1,0,0.26283607,11981 -52191,Cc1ccc(C)c(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.1283332,21591 -52202,O=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1,0,0.6793418,954 -52224,C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O,1,0.48942834,3522 -52231,COc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,1,0.10368713,22835 -52244,COC(=O)C1CCCN1C(=O)COc1ccc(Br)cc1Cl,0,0.13583648,21131 -52254,CCCOc1ccc(N2C(=O)CC(SC(=NCC)NCC)C2=O)cc1,0,0.20572576,15992 -52263,CCOC(=O)c1nn(-c2ccc(OCC)cc2)c2nc(-c3cccc(OC)c3)c(C#N)c(=O)n12,0,0.53728443,2610 -52274,CCOC(=O)NC(=O)C(=CNc1cccc(OC)c1)C(=O)NC(=O)OCC,0,0.25214145,12636 -52289,Cc1ccccc1OCC(=O)NNC(=O)C1CCCCC1C(=O)O,0,0.1587499,19619 -52303,COc1ccc(N/N=C(\C#N)C(N)=O)cc1,0,0.34287754,7762 -52310,Cc1ccc(CN2CCSCC2)c(C)c1,0,0.28790328,10492 -52313,COCCn1c(=NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21,0,0.7118585,721 -52315,COC(=O)Cn1c(=NC(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21,0,0.24805799,12939 -52316,Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c1C,0,0.17520869,18392 -52325,Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12,1,0.8589543,122 -52346,CNS(=O)(=O)c1ccc(Cl)nc1,0,0.21360072,15407 -52371,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccncc1,0,0.57677037,2001 -52376,CCOC(=O)CNNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18230048,17856 -52412,CC(C)(C)NC(=O)CSCc1c(Cl)cccc1Cl,0,0.18866542,17359 -52418,Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C,0,0.5162106,3004 -52427,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2)c1,0,0.25413236,12507 -52433,CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)[nH]c(=O)c12,0,0.49021992,3509 -52436,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cccs3)c2)cc1,0,0.3303529,8302 -52478,CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.44767943,4456 -52483,N#Cc1c(N)nc2c(c1N)CC(CCl)O2,0,0.7689746,426 -52516,CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10643602,22715 -52529,CCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.07869662,23687 -52530,COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1,0,0.29272702,10241 -52532,CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)nnc2n1,0,0.4031797,5635 -52559,CCc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2)cc1,0,0.14593664,20490 -52590,Cc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.2844947,10704 -52595,CCOc1ccccc1N(C(=O)Nc1cccc(Cl)c1)C1=NC(C)CS1,0,0.1859452,17564 -52606,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)c(F)c1,0,0.282211,10827 -52611,Cc1ccc(COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.39144275,6003 -52617,CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O,0,0.50735605,3178 -52626,O=C(CO/N=C/c1ccccc1O)N1CCc2ccccc21,0,0.6487071,1198 -52657,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.24802816,12944 -52666,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(OC)cc2[N+](=O)[O-])c1,0,0.35030973,7457 -52670,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2,0,0.20352499,16174 -52681,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc(=S)n(C)c2C)cc1,0,0.39743394,5804 -52702,CCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1,0,0.76945347,422 -52711,C/C(=N/NC(=O)c1ccncc1)c1cc2ccc(O)cc2oc1=O,0,0.833069,182 -52716,COc1cccc(/C=N/NC(=O)CN2C(=O)NC3NC(=O)NC32)c1,0,0.29993826,9837 -52739,COC(=O)c1cn(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.38742098,6137 -52746,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1,0,0.48064187,3699 -52747,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1,0,0.25229895,12628 -52759,N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12,1,0.9529896,18 -52770,CCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1,0,0.32351142,8610 -52771,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1C,0,0.2672746,11714 -52775,O=C(Nc1cccc2ccccc12)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1,0,0.3051365,9545 -52796,C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.48728973,3569 -52815,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl,0,0.29486856,10118 -52830,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O,0,0.36112446,7059 -52834,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.11750254,22208 -52845,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.7010935,788 -52882,C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1,0,0.33827326,7941 -52915,COc1ccc(CC(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1,0,0.2927941,10238 -52933,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,1,0.22262302,14783 -52943,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1C(=O)c1ccccc1,0,0.23545477,13804 -53008,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.26652294,11756 -53014,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.34088787,7838 -53029,Cc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1,0,0.42265713,5077 -53031,CC1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O,0,0.31595397,9011 -53038,Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)cc1C,0,0.24265487,13326 -53052,CCNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1,0,0.5578407,2271 -53067,O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1O,0,0.5211107,2908 -53078,O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2Cl)s1,0,0.31699234,8953 -53083,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,0,0.9106922,44 -53086,COc1ccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3ccc(OC)cc3)c2C)cc1,0,0.73964626,578 -53102,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.7286878,639 -53119,Cc1cnc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2n1,0,0.33969045,7891 -53130,O=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2,0,0.57324255,2042 -53148,N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2,0,0.637333,1319 -53161,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.82934964,192 -53169,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.08342126,23557 -53199,CCOC(=O)NC(=O)C(=CNc1ccccc1OC)C(=O)NC(=O)OCC,0,0.33166444,8244 -53215,CCCC(C)C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br,0,0.08518213,23498 -53242,Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O,0,0.24652396,13052 -53248,Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C,0,0.85441333,130 -53258,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Cl)=C/c2ccccc2)n(C)c1=O,0,0.32854933,8383 -53270,Cc1cccc(NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c3cccnc32)c1,0,0.3965777,5823 -53277,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1,0,0.4005213,5725 -53299,COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.20981348,15696 -53312,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,0,0.4603621,4162 -53350,COc1cc(CC(C#N)(CO)c2nc3ccccc3[nH]2)ccc1OC(F)F,0,0.43603006,4723 -53383,Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCCO5)nc12,0,0.8876196,77 -53403,Cc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.12409463,21837 -53404,Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.29599345,10064 -53410,COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21,0,0.36162838,7033 -53466,O=c1oc2ccccc2cc1-c1ccc(O)cc1,0,0.6951989,831 -53471,COc1ccccc1-c1cc(C(=O)N/N=C\c2cn(C)nc2C)c2ccccc2n1,0,0.79182714,329 -53474,CCOc1cc(C(=O)N/N=C\c2cn(CC)nc2C)cc(OCC)c1OCC,0,0.71346915,712 -53477,OC(c1ccccc1)c1cccnc1,0,0.2790438,11020 -53489,COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1,0,0.25683647,12360 -53493,CCC(C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2C)C1=O,0,0.55070376,2397 -53497,CCOc1ccc(N2C(=O)C3C(c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1,0,0.4948876,3419 -53500,O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccco1,0,0.20954695,15715 -53516,Cn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21,0,0.6308954,1368 -53527,CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1,0,0.6474398,1211 -53557,COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.6354321,1330 -53596,CCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1,0,0.29266167,10249 -53597,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.23885971,13594 -53606,CN1CCc2ccccc2CC1=O,0,0.23858488,13611 -53623,COc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C,0,0.70778793,741 -53634,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.22521001,14563 -53646,COC(=O)Cn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.23009762,14201 -53656,CCNc1ccc(C(=O)O)cc1N,0,0.13091327,21426 -53662,CNc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-],0,0.5058628,3214 -53665,Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1,1,0.5918791,1814 -53715,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1[N+](=O)[O-],0,0.3215882,8694 -53725,CC(C)CNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3856939,6185 -53726,COc1cccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.35002354,7469 -53727,CCCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.20148742,16360 -53732,CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C)cc1,0,0.28615946,10595 -53737,CCC(C)NC(=O)CCSc1ccc(C)cc1,0,0.16910607,18830 -53738,COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12,0,0.45985854,4176 -53757,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])c(C)c1,0,0.4666376,4022 -53762,CC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1,0,0.3751146,6547 -53766,Cc1ccnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,0,0.47533232,3811 -53795,COc1ccc(C(=O)COC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1,0,0.17453958,18447 -53822,CSc1nsc(SCC(=O)Nc2nc3ccc(C)cc3s2)n1,0,0.4166241,5240 -53842,CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-],0,0.881114,85 -53871,O=C(O)c1cc([N+](=O)[O-])ccc1NCCO,0,0.12790552,21608 -53872,COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2,0,0.27315986,11359 -53903,CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1,0,0.27340645,11346 -53935,C/C(=N/NC(=O)Cc1cc(=O)[nH][nH]1)c1ccc([N+](=O)[O-])cc1,0,0.19725183,16696 -53957,CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl,0,0.24945055,12836 -53961,CCCNC(=O)NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1,0,0.23027508,14183 -53984,Cc1cccc(C)c1NC(=O)COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.25918573,12213 -53986,C/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1,0,0.6676249,1038 -53995,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1,0,0.34329614,7745 -53997,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCCc1ccccc1,0,0.15838322,19634 -54001,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.22458355,14612 -54011,O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.7647391,440 -54019,Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.2906378,10354 -54021,Cc1ccc(C)c(NC(=S)N(C)CCc2ccccn2)c1,0,0.31701618,8951 -54033,COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1,0,0.336231,8036 -54052,CNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1,0,0.28668618,10566 -54102,COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccccc1,0,0.17128733,18671 -54104,CC(=O)NCCNc1ccc([N+](=O)[O-])cn1,0,0.21818097,15070 -54107,O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCCO1,0,0.1472773,20402 -54124,O=C(Nc1ccccc1-c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.71812844,687 -54131,Cc1cc(/C=N/O)c(C)n1-c1ccc(Br)cc1,0,0.5058668,3212 -54136,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc([N+](=O)[O-])c1,0,0.08138276,23610 -54142,O=C(/C=C/c1ccccc1)NCCSCc1ccccc1,0,0.40985492,5440 -54144,CCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N,0,0.24209826,13367 -54161,CC(=Nc1ccccc1)C1=C(O)CCCC1=O,0,0.3172017,8940 -54191,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1,0,0.2987761,9915 -54196,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1cccnc1,0,0.20823734,15800 -54215,Cc1ccc(-n2cc[nH]c2=S)cc1C,0,0.24058807,13471 -54229,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccncc1,0,0.27933386,11003 -54237,c1ccc(OCCOc2cccc3cccnc23)cc1,0,0.60259223,1707 -54266,CC(C)CCNC(=O)c1cccnc1Sc1ccccc1,0,0.22081913,14905 -54280,COc1cccc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC,0,0.5438282,2512 -54283,Cc1ccc(Nc2nc3ccccc3c(=O)s2)cc1C,0,0.72870755,638 -54358,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2Sc2ccccc2C#N)cc1,0,0.43436518,4766 -54365,CN(C)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1,0,0.47833714,3748 -54398,CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,1,0.49296448,3463 -54404,O=C(Nc1cc(SCCO)cc([N+](=O)[O-])c1)c1ccco1,0,0.25907448,12217 -54411,CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.43049878,4886 -54435,Cc1ccccc1N=Cc1c(O)n(-c2nccs2)c(=O)c2ccccc12,0,0.60995895,1606 -54457,CC(c1ccccc1)N1C(=O)NC(NC(=O)C(C)(C)C)(C(F)(F)F)C1=O,0,0.21968426,14981 -54477,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F,0,0.38039255,6353 -54484,CC(=O)Nc1ccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1,0,0.2286416,14312 -54492,O=C(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.24198925,13382 -54499,COC(=O)c1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1,0,0.5325365,2693 -54505,O=C(Nc1ccc(Nc2ccccc2)cc1)C(Cl)Cl,0,0.39312896,5943 -54513,O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1,0,0.43610483,4720 -54523,Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1,0,0.416667,5237 -54548,CCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1,0,0.43054262,4884 -54552,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC,1,0.7856372,348 -54563,COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.4962305,3397 -54564,COc1ccc(CNC(=S)Nc2ccc(OC)cc2)cc1,0,0.2453726,13135 -54595,CC(C)(C)c1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)cc1,0,0.20122097,16379 -54612,COc1cccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.24933326,12848 -54643,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.115153044,22322 -54645,N/C(=N\OC(=O)Cc1ccccc1)c1ccc(Br)cc1,0,0.27588984,11206 -54654,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCOCC1,0,0.30295163,9663 -54681,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2,0,0.40083534,5712 -54693,Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(C)c2)cc1,0,0.31860042,8848 -54696,COc1ccccc1CNC(=O)CCCc1ccccc1,0,0.19520204,16847 -54708,Nc1ncnc2nc(SCCOc3ccc(Cl)cc3)[nH]c12,0,0.39541867,5870 -54717,Cc1ccc(Oc2ccc(/C(N)=N/O)cc2)cc1C,0,0.39994013,5740 -54718,Cc1cc(C(F)(F)F)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.523773,2852 -54723,CCOc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.5574682,2280 -54744,C#CCOc1ccc(/C=N/O)cc1Cl,0,0.4431788,4551 -54754,CC(C)OP(=O)(OC(C)C)C(O)c1ccc2c(c1)OCO2,0,0.18699327,17486 -54774,O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1,0,0.23694058,13713 -54779,COc1cccc(C(=O)NCCCN2CCN(CCCNC(=O)c3cccc(OC)c3)CC2)c1,0,0.2677671,11683 -54783,COC(=O)c1sc(NC(=O)/C=C/c2ccc(C)cc2)nc1C,0,0.5011855,3297 -54793,COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1,0,0.37242067,6645 -54807,C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,0,0.15625711,19786 -54809,C=CCn1c(-c2cccc(OC)c2)n[nH]c1=S,0,0.15146765,20118 -54811,CCCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1,0,0.24427222,13201 -54830,CNC(=S)Nc1ccc(Br)cc1,0,0.39436325,5911 -54839,CCN=C1S/C(=C\c2cn(CC)c3ccccc23)C(=O)N1CC,0,0.68029606,946 -54840,CC(=O)N(CN1C(=O)CCC1=O)c1cccc(Cl)c1,0,0.16258958,19337 -54855,COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl,0,0.22813556,14356 -54879,CCCOC(=O)c1ccc(NC(=O)C(CC)CC)cc1,0,0.1331956,21302 -54907,CCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.21839827,15060 -54910,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3Br)ccc21,0,0.5592102,2252 -54915,Cc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)o1,0,0.40390083,5607 -54919,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1,0,0.37307003,6612 -54926,CCC(CC)NC(=O)c1cccc([N+](=O)[O-])c1C,0,0.26198304,12036 -54931,O=C(COc1ccc(Br)cc1)NCCO,0,0.16275261,19324 -54949,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OC(C)c2ccccc2Cl)cc1,0,0.31810588,8883 -54951,CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.19871658,16572 -54974,CC1CCN(CCCCOc2ccc(Br)cc2)CC1,0,0.28593794,10610 -54981,CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.22388545,14683 -54998,CCOC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)C1,0,0.2186208,15051 -55021,CCC(CC)NC(=O)c1ccc(Cl)cc1,0,0.28638119,10582 -55054,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,0,0.23087434,14138 -55055,CN(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.29195446,10287 -55062,Cc1ccc(C(C)C)cc1OCCCCN1CCCC1,0,0.24607763,13092 -55075,COc1ccc(Cn2c(O)c(C=Nc3ccc(OC)cc3)c3ccccc3c2=O)cc1,0,0.51861596,2950 -55084,C=CCNC(=S)NC1CC(C)(C)NC(C)(C)C1,0,0.19436687,16909 -55092,CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C,0,0.49392438,3437 -55099,CCCCOCCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.19278198,17047 -55103,COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.2890376,10431 -55121,COc1ccc(CCCC(=O)Nc2ccc(F)cc2)cc1,0,0.24076961,13462 -55129,COc1cc(/C=N/O)cc(Cl)c1OC,0,0.5445952,2501 -55142,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Br)cn1,0,0.407558,5495 -55159,CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1,0,0.59025663,1832 -55168,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)NC3CCCCC3)c2)cc1,0,0.18577427,17583 -55171,CC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.3365203,8027 -55179,CC(C)CN(C(=O)CCc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.18790902,17409 -55181,Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1ccc(F)cc1,0,0.5754851,2016 -55182,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2c1,0,0.5843977,1911 -55187,CCC1C(=O)c2ccccc2N(C)C1=O,0,0.25281134,12590 -55237,O=C(COC(=O)CNC(=O)c1ccccc1F)NCCC1=CCCCC1,0,0.060156394,24024 -55244,CCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)c(OC)cc2OC)cc1,0,0.6279296,1409 -55275,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCC2CCCO2)cc1C,0,0.14748198,20393 -55307,O=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCO2,0,0.3406087,7852 -55312,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.22730088,14420 -55318,COc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21,0,0.37341073,6594 -55322,CCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,1,0.51169455,3110 -55323,COCC(=O)Nc1cc(C(=O)NCC(C)C)ccc1Cl,0,0.18579794,17579 -55338,CCCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.39484566,5895 -55343,C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccccc3)c2c1=O,0,0.654308,1157 -55376,CCCCCC(=O)Nc1sc(C)c(C)c1C#N,0,0.34559813,7653 -55380,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC,0,0.31597507,9009 -55401,c1ccc(CSCc2nc3ccccc3[nH]2)cc1,0,0.29666552,10034 -55423,O=C(CSc1nnc(Nc2ccccc2F)s1)c1cc2ccccc2o1,0,0.3769584,6478 -55427,COc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1,0,0.47372165,3840 -55429,Cc1cc(C)n(/N=C/c2ccc(C(C)C)cc2)c(=O)c1C#N,0,0.56596226,2155 -55447,Cc1ccnc(NC(=O)Cn2ccc([N+](=O)[O-])n2)c1,0,0.19382708,16955 -55448,Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21,0,0.68354815,924 -55449,Cc1cc([N+](=O)[O-])nn1CC(=O)N1c2ccccc2CC1C,0,0.27239427,11405 -55462,COc1nc2ccccc2c(=O)n1-c1ccc(C)cc1,0,0.45691437,4239 -55496,CCC(=O)c1ccc2ncccc2c1,0,0.31734413,8929 -55506,COCCn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(OC)ccc3O)cnc21,0,0.4094224,5448 -55534,Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.23096167,14133 -55558,COc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1,0,0.28193894,10846 -55587,O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.4961241,3398 -55596,COCCNc1cc(NCCOC)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28258425,10808 -55601,Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1,0,0.64751774,1208 -55602,CC(=O)Nc1ccc(NC(C)=C(C#N)C#N)cc1,0,0.26506746,11835 -55657,O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1,0,0.17570521,18362 -55666,COC(=O)c1nn(-c2ccc(C)cc2)c2nnc(Cc3ccccc3)c(=O)n12,0,0.33294082,8194 -55679,Cc1nn(C)cc1/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.43404177,4773 -55705,Cc1ccccc1OCC(=O)N1CCCc2ccccc21,0,0.16536854,19114 -55717,Cn1nnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.18553738,17603 -55766,CC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2)n1,0,0.23589337,13776 -55772,COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1,1,0.89290524,72 -55779,CCCCNC(=O)CCCCC(=O)N/N=C/c1ccccc1Cl,0,0.2320144,14058 -55784,COc1ccc(C2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.2371387,13696 -55788,O=C(CCC(=O)Nc1ccccc1)NNC(=O)COc1ccccc1,0,0.20397553,16136 -55790,CC(C)(C)c1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,0,0.12971452,21486 -55796,N#Cc1cccc(NC(=S)Nc2ccccc2)c1,0,0.35232645,7373 -55800,COc1cc(NC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc(OC)c1OC,0,0.7797429,368 -55806,CC(=S)c1c(C)cc2cc(C)ccn12,0,0.3564462,7214 -55809,O=C(CSc1cccc(C(F)(F)F)c1)NCc1ccccc1,0,0.31349856,9130 -55880,Cc1cc(OCC(=O)NC(C)C)cc(C)c1Br,0,0.24862956,12892 -55887,CCN(CC)c1ccc(NC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1OC,0,0.6073708,1642 -55888,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,0,0.58190167,1944 -55907,CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1,0,0.31936753,8801 -55908,C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(C)cc2C)C1,0,0.32136506,8701 -55926,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1cccc(Cl)c1,0,0.46726277,3999 -55933,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1,0,0.699519,802 -55941,C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OCC,0,0.6062362,1657 -55947,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-],0,0.4848142,3613 -55953,CCC(C)NC(=O)/C=C/c1cccs1,0,0.2953652,10092 -55974,CCn1c(-c2ccc(C)cc2)nn(CC(=O)NCCc2ccccc2)c1=S,0,0.22873019,14304 -55986,CCOc1ccccc1N1CCN(C(=O)CC(C)C)CC1,0,0.20785058,15830 -55989,COC(=O)c1cc(NC(=O)c2c(Cl)cnn2C)cc(C(=O)OC)c1,0,0.34808314,7552 -55993,Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C,0,0.30183628,9734 -55994,CC(C)(C)c1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1,0,0.20407751,16123 -56024,COc1ccc(C2CC(=O)c3ccccc3O2)cc1,0,0.60972244,1610 -56032,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0,0.587786,1865 -56037,C/C=C(/C)C(=O)O[C@H]1[C@@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.48059076,3701 -56051,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C,0,0.61865544,1515 -56054,COC(C)(C)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.3914983,6000 -56071,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,0,0.20982997,15692 -56132,CC(C)(C)c1ccc(-c2nnc(SC3CCOC3=O)n2Cc2ccccc2)cc1,0,0.1631892,19284 -56133,Cc1c(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccn2c1CCC#N,0,0.6146971,1553 -56172,CCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1,0,0.58397776,1914 -56178,Cc1nc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Cl)cc1Cl,0,0.12870388,21557 -56180,N#C/C(=C\c1ccc(OC(=O)c2ccc(Br)s2)cc1)c1nc2ccccc2[nH]1,0,0.8465963,149 -56205,CC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1,0,0.41154268,5374 -56225,Cc1ccc(SCC(=O)NC(=O)NCc2ccccc2)c(C)c1,0,0.19338746,16995 -56230,O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1,0,0.77090484,415 -56242,COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1Cl)CC2,0,0.57953286,1971 -56253,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.35657185,7209 -56255,C=CCn1c(SCC(=O)NCC)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.07870593,23686 -56282,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1c(F)cccc1F,0,0.30253932,9692 -56293,CN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.3309706,8275 -56300,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Cl)cn1,0,0.13202675,21363 -56306,Cc1ccc(Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1,0,0.42374384,5048 -56339,CCCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,0,0.37387034,6581 -56351,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2,0,0.37479824,6553 -56392,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2c(C)cccc12,0,0.5601949,2241 -56394,Cc1cccc(N=Cc2[nH]c3ccc(Br)c(Cl)c3c2O)c1,0,0.82397336,216 -56413,CC(C)n1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21,0,0.45049298,4390 -56414,CC(C)c1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.13853383,20944 -56416,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.5427552,2521 -56433,Cc1ccc(NC(=O)CN(C)C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1,0,0.28966218,10402 -56461,CCOC(=O)c1c(NC(=O)CSc2ncnc3ccccc23)sc(C)c1C,0,0.36808532,6804 -56473,COc1ccc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.31967202,8784 -56477,CCCC(NC(=O)CCl)c1ccccc1,0,0.85668254,124 -56483,O=C(c1cnn(-c2ccccc2)c1)c1ccccc1O,0,0.40127012,5693 -56499,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)c(Cl)c1,0,0.5161145,3009 -56505,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccccc1,0,0.16972809,18777 -56529,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c1C,0,0.1769383,18269 -56582,CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(C)cc1,0,0.1630764,19296 -56584,CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(Cl)c(Cl)c2Cl)cc1,0,0.62191606,1469 -56586,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1,1,0.28093603,10914 -56593,Cc1cc(C)cc(NC(N)=S)c1,0,0.29967183,9857 -56599,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1,0,0.17951623,18048 -56604,N#Cc1sc2nc(C3CC3)cc(-c3ccccc3)c2c1N,0,0.86114454,119 -56606,Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1,0,0.29503396,10110 -56616,COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.7875639,342 -56619,CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2,1,0.8264636,207 -56623,COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,1,0.3120892,9206 -56634,CCOc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.61754704,1530 -56644,O=C(O)/C(=C\c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)s1,0,0.47516587,3816 -56662,N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N,0,0.77568704,388 -56666,CC1(c2ccccc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O,0,0.30612686,9482 -56668,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,0,0.67025065,1017 -56669,CC(C)C(NC(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.118309565,22156 -56712,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)C)c1,0,0.28548706,10642 -56718,COCCN=c1scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O,0,0.65864015,1117 -56723,CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.10113682,22937 -56727,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.27184257,11440 -56729,O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc2c(c1)OCO2,0,0.15678425,19745 -56730,CCC(C)c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1,0,0.3157586,9021 -56732,OC(COCc1cccs1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.17930304,18065 -56757,Cc1c(Cl)cnc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1Cl,0,0.2907348,10350 -56788,Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1,0,0.21380664,15391 -56792,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F,0,0.5064815,3193 -56797,COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1,0,0.4434509,4540 -56799,Cc1cccc(C)c1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1557581,19823 -56802,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1,0,0.5230713,2869 -56808,Cn1c(N)c(C(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.23013003,14198 -56823,CCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1,0,0.31655884,8976 -56831,Cc1ccc2cccc(Oc3ncnc4scc(-c5ccccc5)c34)c2n1,0,0.8029907,276 -56844,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.13709058,21052 -56868,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3s2)C(C)C)c1,0,0.27293876,11375 -56873,COC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1,0,0.41447362,5291 -56912,Cc1ccccc1NC(=S)NC(C)CCc1ccccc1,0,0.16788915,18920 -56939,Cc1cc(C)c(NC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)c1,0,0.5542651,2331 -56945,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1cnccn1,0,0.5943392,1791 -56951,CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccc(O)c(OC)c3)c[nH]c12,0,0.5746768,2025 -56954,Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1,0,0.6691855,1029 -56978,Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1[N+](=O)[O-],0,0.15601668,19803 -56979,O=C(Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21)c1ccccc1,0,0.6088065,1621 -56985,C=CCNC(=O)/C(C#N)=C/c1ccccc1OCc1ccc(C(=O)OC)cc1,0,0.4295982,4908 -56987,Cc1cccc(C)c1NC(=S)NC(C)CCc1ccccc1,0,0.34519118,7671 -57006,O=C(NNS(=O)(=O)c1cccc(Cl)c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20155229,16355 -57015,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)cc2)cc1,0,0.48080248,3694 -57019,CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.30827603,9377 -57022,COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1,0,0.39335498,5938 -57024,CN=c1scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(C)[nH]c2ccccc12,0,0.59793097,1759 -57025,CCN=c1scc(-c2ccccc2)n1/N=C/c1ccccn1,0,0.55020195,2407 -57035,CCOc1ccccc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.28810754,10480 -57038,COc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,0,0.532639,2690 -57062,CCOC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1OC(F)F,0,0.40050617,5726 -57072,CC(NC(=S)Nc1c(Cl)cccc1OC(F)F)C(C)(C)C,0,0.32988974,8329 -57073,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc(Cl)cc2)c1,0,0.30327097,9638 -57089,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21,0,0.18461244,17680 -57101,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.20906165,15748 -57107,Cc1ccc(CNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1,0,0.15183535,20089 -57112,O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1,0,0.24252786,13333 -57159,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.25538492,12438 -57189,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=S)N1,0,0.29241163,10261 -57195,N#C/C(=C\c1cc2ccccc2nc1N1CCCCC1)C(N)=O,0,0.39230415,5979 -57196,CCOC(=O)Cc1csc(SCC(=O)NC2CCCC(C)C2C)n1,0,0.10613805,22724 -57201,Nc1nnc(SCC(=O)OCc2ccc(F)cc2)s1,0,0.047774773,24120 -57214,C=CCn1c(P(C)(=O)O)nc2ccccc21,0,0.14621308,20474 -57225,CC(=O)Nc1ccc(Sc2ncnc3scc(-c4ccccc4)c23)cc1,0,0.76230216,448 -57227,CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.14855282,20330 -57232,CC1(C)CC(=O)C(N=Nc2c(Cl)cc(Cl)cc2Cl)=C(O)C1,0,0.38575897,6181 -57240,Cc1ccccc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.07644317,23737 -57244,CCOC(=O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12,0,0.54249775,2526 -57274,Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C,0,0.20857874,15775 -57296,Cc1ccc(-c2cc(C(=O)NCCc3ccccn3)c3ccccc3n2)c(C)c1,0,0.65451926,1155 -57309,COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1,0,0.40682727,5515 -57320,CCCCNC(=S)N(C)/N=C/c1ccc2c(c1)OCO2,0,0.34222656,7785 -57324,COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)cc1,1,0.7002191,795 -57326,CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccncc1,0,0.21076427,15614 -57367,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC3C=CC2C3)cc1,0,0.10000639,22982 -57373,O=C1CN(C(=O)CSc2nnc3ccccn23)c2ccccc2N1,0,0.185175,17633 -57383,Cc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)c(C)c1,0,0.074384645,23797 -57405,O=C(/C=C/c1ccc(Br)o1)NC(c1ccccc1)c1ccccc1,0,0.6468418,1216 -57417,Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1,0,0.37138525,6681 -57422,CCOc1cc(C(=O)Nc2cc(C)ccc2C)ccc1OCC(=O)N1CCCCC1,0,0.2692893,11604 -57426,CCCn1c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n(CCC)c1=O,0,0.34081244,7843 -57427,Cc1ccc(N=Cc2c(O)n(-c3nccs3)c(=O)c3ccccc23)cc1,0,0.60228556,1712 -57431,Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1,0,0.555251,2317 -57433,COc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC,0,0.82525986,212 -57436,Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1C,0,0.6079502,1633 -57448,Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1,0,0.09923576,23006 -57451,COc1cc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc(OC)c1OC,0,0.81761634,231 -57509,O=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,1,0.28455707,10699 -57515,CNc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.831656,187 -57541,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1,0,0.2977802,9967 -57560,Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1,0,0.6142386,1557 -57566,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1,0,0.1602473,19511 -57576,Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(=O)Nc2ccccc21,0,0.42721507,4961 -57602,O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccccc1,0,0.2406903,13464 -57609,O=C(NC1CCCCCC1)c1cccnc1Sc1ccccc1,0,0.24587968,13102 -57649,O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1[N+](=O)[O-],0,0.2991937,9889 -57650,COc1cccc(NC(=S)NN2C(C)CCCC2C)c1,0,0.3087862,9353 -57661,CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Cl)cc1Cl,0,0.27633068,11182 -57716,Cc1ccc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1,0,0.48381343,3631 -57717,COc1ccc(-c2nnc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2N)cc1OC,0,0.5364627,2625 -57718,O=C(COC(=O)COc1ccc(Cl)cc1)NCc1cccs1,0,0.17879276,18106 -57733,CCc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3O2)cc1,0,0.26700464,11727 -57741,COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2CC(C)C)cc1,0,0.12303152,21895 -57745,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12,0,0.13526465,21175 -57758,Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Nc1ccccc1,0,0.33200097,8222 -57791,Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-],0,0.28478506,10684 -57793,COc1ccc(NC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)cc1Cl,0,0.49124312,3490 -57795,O=C(CSc1nncs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.4106247,5414 -57800,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.34094855,7833 -57816,O=C(NC1CCCc2ccccc21)c1cccc(Br)c1,0,0.41041097,5421 -57870,CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.074659,23792 -57877,Cc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)no1,0,0.09460005,23192 -57883,Cc1ccc(C)c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.26529288,11829 -57902,Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2F)cc1,0,0.61807334,1524 -57935,CCN(CC(=O)Nc1ccccc1OC)C(=O)COc1ccc2ccccc2c1,0,0.2925799,10254 -57941,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1,0,0.25387818,12521 -57943,Cc1c(NC(=O)C(C)OC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.12343111,21877 -57950,Cc1ccccc1NC(=S)NNC(=O)c1cccnc1,0,0.15786415,19674 -57957,O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1F,0,0.27250677,11397 -57967,Cc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1,0,0.4502677,4396 -58000,Cc1cc(C(=O)NC2CCCCC2)c(C)n1-c1ccc(F)cc1,0,0.275117,11256 -58061,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(C)c2ccccc2)cc1,0,0.32518,8544 -58062,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.31258637,9175 -58064,Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)cc1C,0,0.25620803,12399 -58070,O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1,1,0.9081032,47 -58083,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.27513307,11255 -58110,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)c1,0,0.13386415,21262 -58124,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-],0,0.14757468,20387 -58130,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1cccs1,0,0.35994613,7106 -58142,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.43312252,4804 -58143,CCOc1ccc(CCNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1OCC,0,0.20445204,16089 -58166,CC(=O)c1ccc(NC(=S)NCCc2ccccn2)cc1,0,0.3156544,9026 -58187,COC(=O)NNC(=S)NCc1ccccc1,0,0.34284398,7764 -58191,Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.12753777,21635 -58215,O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2,0,0.19672292,16732 -58228,Cc1ccc(-c2csc(=Nc3cccnc3)n2CCCn2ccnc2)cc1C,0,0.41565594,5258 -58241,CC(=O)c1ccccc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.16128841,19441 -58251,O=C(Cc1ccc(Cl)cc1)Nc1ccc(SC(F)F)cc1,0,0.3516257,7406 -58275,O=C(COC(=O)c1cccc(Cl)c1)NCCN1C(=O)CSC1=O,0,0.08975336,23349 -58287,Cc1cccc(C)c1OP(N)(=O)OCC(F)(F)F,0,0.2810628,10905 -58292,CC(=O)c1ccc(OC(=O)CCN2c3ccccc3Sc3ccccc32)cc1,0,0.35022414,7462 -58299,c1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,0,0.49391377,3438 -58301,CCC(C)NC(=O)COC(=O)Cc1sc(N)nc1-c1ccc(C)cc1,0,0.07685377,23728 -58310,Cc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.16273731,19326 -58318,N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1,0,0.71195567,720 -58327,Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1,0,0.58015513,1963 -58332,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N,0,0.26431355,11887 -58337,Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1,0,0.47183144,3880 -58355,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.19782554,16642 -58356,Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1,0,0.28194156,10845 -58359,CCNC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.5149322,3035 -58376,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC,0,0.56936955,2104 -58381,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1,0,0.37473065,6557 -58383,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,0,0.1861434,17551 -58386,CCOC(=O)c1sc(NC(=O)COc2ncnc3ccccc23)c(C(=O)OCC)c1C,0,0.31209636,9204 -58388,O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1,1,0.81822956,229 -58400,CC(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.1072298,22687 -58416,CC(C)C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.22027293,14940 -58468,CCC(C)N=C1CC(C)(C)CC(=O)/C1=C(/O)Cc1ccccc1,0,0.27329257,11353 -58488,C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C,0,0.31703207,8949 -58507,Cc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1,0,0.19454454,16896 -58510,CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.19951792,16522 -58511,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2,0,0.14866793,20323 -58521,Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1,0,0.42444745,5022 -58524,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,0,0.1657692,19089 -58525,Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.3183901,8865 -58530,CNC(=S)N/N=C/c1c(Cl)cccc1Cl,0,0.6894026,880 -58555,CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2,1,0.7983061,302 -58560,O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1c(Cl)cc(Cl)cc1Cl,0,0.21761587,15107 -58562,COc1cccc(CNC(=O)CCl)c1,0,0.7467599,535 -58590,O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1,0,0.2676669,11693 -58592,CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,0,0.16759408,18945 -58642,Cc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1,0,0.7090854,736 -58654,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1,0,0.06857901,23912 -58660,CC(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.27230373,11413 -58664,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OCC,0,0.37701496,6476 -58668,CC1CCN(CC(=O)NC(=O)NCc2ccccc2)CC1,0,0.2711598,11496 -58671,Cc1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1C,0,0.2274333,14408 -58701,Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)nc12,0,0.68065536,944 -58704,Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1,0,0.114197515,22375 -58706,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCNC(=O)C2)ccc1Cl,0,0.084434405,23521 -58711,Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)c1,0,0.118412346,22151 -58712,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.39275533,5962 -58740,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1,0,0.23770833,13666 -58743,COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1,0,0.1867875,17501 -58756,CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.2004385,16445 -58801,O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.3242399,8577 -58807,Cc1ccc(-n2nnnc2SCC(=O)NC2CCCc3ccccc32)c(C)c1,0,0.20538849,16018 -58809,COc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1,0,0.18997489,17272 -58813,Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.30602646,9489 -58819,CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.08819991,23407 -58834,CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F,0,0.4167868,5232 -58852,Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.08461653,23514 -58857,O=C(COc1cccnc1[N+](=O)[O-])NC1CCS(=O)(=O)C1,0,0.25159395,12680 -58886,Cc1nc2ccc(NC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)cc2s1,0,0.26872808,11627 -58898,COc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1,0,0.34928602,7492 -58913,COc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1,0,0.6620397,1081 -58918,COc1cccc(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1,1,0.83294564,184 -58935,CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl,0,0.111412264,22511 -58942,O=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1,0,0.14239044,20731 -58949,CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1,0,0.11177552,22493 -58957,Cc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1,0,0.69957155,801 -58969,O=C(COc1ccc2c(c1)CCC2)N1CCN(c2ccccc2F)CC1,0,0.17335518,18529 -58972,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.45751685,4223 -58985,CC(=O)Nc1ccccc1OCC(=O)NC(C)c1ccccc1,0,0.18319856,17795 -59009,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1cccs1,0,0.31084165,9258 -59028,Cc1ccc(Nc2nc3ccccc3s2)cc1,0,0.61887175,1510 -59030,COCCNc1nnc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)s1,0,0.26742172,11705 -59052,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.10534539,22762 -59057,COCC(C)n1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C,0,0.11661166,22252 -59073,CC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.27990583,10982 -59085,COc1cccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)c1,0,0.15339445,19970 -59096,COC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1,0,0.45512217,4285 -59100,Cc1ccc(NC(N)=S)cc1,0,0.31026784,9285 -59120,CSc1nn(-c2ccc(C(=O)OCC(=O)NC(=O)NC(C)C)cc2)c(=S)s1,0,0.2028777,16236 -59141,Cc1ccc2nc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)sc2c1,0,0.25164312,12674 -59173,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1cccc(Cl)c1C,0,0.33252853,8206 -59177,O=c1[nH]c(/C(Cl)=C/c2cc(Cl)ccc2O)nc2cc(Cl)ccc12,0,0.83880126,170 -59178,O=C(O)c1cc2c(s1)-c1ccccc1CC2,0,0.245569,13120 -59180,CSCCC(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(F)cc1,0,0.06784152,23924 -59187,CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1,0,0.16380206,19247 -59204,CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1Cl,0,0.3433839,7741 -59209,Cc1ccc(OCC(=O)NCc2ccccc2)c([N+](=O)[O-])n1,0,0.2646333,11867 -59219,Cc1ccccc1-n1c(SCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O,0,0.5386784,2584 -59223,Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N,0,0.6575896,1125 -59225,CCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.40920582,5457 -59277,COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1,0,0.5527419,2359 -59311,Cc1ccc(Nc2nc3ccccc3s2)c(C)c1,0,0.6014687,1719 -59330,Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1F,0,0.63080454,1370 -59347,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl,0,0.34347826,7740 -59369,COc1ccc(C(N)=S)cc1,0,0.3204688,8735 -59377,CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.40193984,5673 -59380,CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.15310423,19998 -59399,CCC(CC)NC(=O)COC(=O)c1ccc(OCc2ccc(C(C)=O)cc2OC)c(OC)c1,0,0.23462574,13863 -59416,O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccccc1,0,0.5762952,2009 -59422,CC(C)CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17510377,18402 -59430,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.20903759,15752 -59459,Nc1ccccc1C(=O)N=Nc1[nH]c(N)c2ccccc12,0,0.6073066,1645 -59464,O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.44025815,4618 -59483,COC(=O)N/N=C(\C)c1ccccc1OC(F)F,0,0.45209548,4354 -59484,CCCC(CCC)=NNc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-],0,0.51013905,3136 -59488,O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1,0,0.5453301,2487 -59493,CC(C)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.38523576,6201 -59507,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(Br)c2)c1,0,0.48742723,3567 -59542,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(C)s1,0,0.36338148,6957 -59577,COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1OC,0,0.8336677,181 -59598,Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1C,0,0.41476035,5281 -59603,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1,0,0.27772394,11098 -59606,COc1ccccc1N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1,0,0.54100615,2545 -59609,COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1,0,0.32506436,8550 -59623,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1,1,0.9471752,22 -59632,CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1,0,0.3955482,5864 -59641,Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1,0,0.09228608,23267 -59660,COCCN(CCOC)Cc1nc2ncccn2c1Br,0,0.19137585,17175 -59670,CCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12,0,0.1714729,18655 -59683,CCCCn1c(N)c(N(CC)C(=O)CCc2ccccc2)c(=O)[nH]c1=O,0,0.13752605,21018 -59688,Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2C(F)(F)F)cc1,0,0.7468534,534 -59694,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1,0,0.34308392,7753 -59713,O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1,1,0.89601344,71 -59717,O=C(COc1ccc(Cl)cc1Cl)NN=C1CCCCC1,0,0.42860302,4925 -59749,CC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)nc1C,0,0.5602296,2240 -59756,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1c(F)c(F)cc(F)c1F,0,0.15801908,19667 -59764,O=C(COC(=O)c1cccc(Br)c1)NCCc1ccc(F)cc1,0,0.13781233,20995 -59778,CC1CCCN(C(=O)CCl)C1,0,0.5538895,2339 -59797,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.43194634,4846 -59811,Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1,0,0.5238857,2851 -59843,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12,0,0.2823935,10817 -59845,COc1ccc(OC)c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c1,0,0.06690484,23934 -59847,Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)c(C)c1,0,0.25210264,12644 -59856,Cc1ccc(-c2cc(C(=O)OCn3nnc4ccccc4c3=O)c3ccccc3n2)cc1,0,0.6726478,997 -59857,COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccc(Cl)cc3[nH]2)cc1OC,0,0.7777754,380 -59859,CC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,0,0.29951572,9872 -59892,FC(F)Oc1ccc(NC(=S)NCC2COc3ccccc3O2)cc1,0,0.31187004,9216 -59926,Cc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1C,0,0.106850095,22696 -59939,NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1,0,0.17640579,18307 -59940,CCOC(=O)c1sc2nc3c(SCCC#N)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C,0,0.8162008,237 -59959,Cc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1,0,0.72466666,658 -59963,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14984646,20232 -59966,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F,0,0.3953132,5878 -60030,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.45609158,4258 -60051,C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.39134094,6012 -60066,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1O,0,0.16634531,19049 -60083,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.19870225,16575 -60091,O=S(=O)(c1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1)N1CCOCC1,0,0.22679235,14462 -60113,CCC(/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])CC,0,0.40422046,5598 -60121,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.21356212,15410 -60139,Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1,0,0.29459623,10133 -60162,C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.5398487,2564 -60174,Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.22452544,14617 -60181,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)noc1C,0,0.25028282,12774 -60188,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2[nH]1,0,0.3986788,5768 -60195,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.24552956,13122 -60205,Cc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1C,0,0.23041397,14177 -60211,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2OC)c1,0,0.15911895,19596 -60216,CC(C)C(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.1528879,20018 -60228,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.13652979,21091 -60254,Cc1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1,0,0.23378876,13922 -60261,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Br)c1,0,0.32554528,8524 -60269,COC(=O)CNC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.059395175,24036 -60284,Cc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.21539941,15263 -60287,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c1,0,0.24504867,13150 -60288,NC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1Cl,0,0.13721439,21039 -60296,CCCc1cc(=O)[nH]c(SCc2csc(-c3ccccc3)n2)n1,0,0.26818752,11658 -60297,CSc1nc2ccc(NS(=O)(=O)c3ccccc3F)cc2s1,0,0.43629196,4715 -60303,CCC(C)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.10807944,22650 -60307,CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1,0,0.4583234,4204 -60339,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.22571968,14536 -60359,CC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.386031,6173 -60364,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(C)cc(C)c2)c1,0,0.39440566,5907 -60370,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.45381683,4318 -60375,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cc2cccs2)c1,0,0.18392257,17729 -60379,O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12986682,21475 -60381,Cn1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.367633,6821 -60402,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.19908549,16553 -60423,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23675673,13720 -60443,CCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.3783814,6424 -60445,COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cn1,0,0.2969706,10023 -60510,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.22662202,14479 -60519,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1,0,0.360243,7099 -60525,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OC)c(O)c2)c1,0,0.52209735,2885 -60536,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1,0,0.09811114,23043 -60548,CC(=O)Nc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,0,0.41479334,5279 -60580,Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(O)cc2O)cc1,0,0.6448106,1238 -60584,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1,0,0.2713212,11483 -60590,O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1CCOc1ccccc1,0,0.38157108,6309 -60609,Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.62869245,1397 -60621,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.07133254,23863 -60636,COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(C)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1,0,0.31969294,8783 -60637,CC(O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.38750088,6133 -60661,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1,0,0.2768214,11153 -60664,CN(C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O,0,0.7321698,621 -60669,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCCCC2)c1,0,0.24546267,13126 -60711,N#CCCN(Cc1cccnc1)C(=O)c1sc2cc(F)ccc2c1Cl,0,0.32339406,8617 -60712,CCC(C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1)c1ccccc1,0,0.21863002,15050 -60788,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1,0,0.23124906,14116 -60808,COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1,0,0.28828317,10470 -60823,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2c1,0,0.122267134,21943 -60826,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1C,0,0.24772972,12972 -60834,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1,0,0.11198332,22482 -60862,O=C(O)CCC(=O)NCc1cn(-c2ccccc2)nc1-c1cccc(Br)c1,0,0.11920788,22114 -60870,COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1,0,0.25926995,12205 -60875,Cc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)cc1,1,0.6465508,1219 -60887,CN1C2CCC1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2,0,0.2120865,15514 -60891,CCO/N=C(\C)c1c(O)c2ccccc2n(C)c1=O,0,0.27665603,11162 -60901,CC1CCN(c2c(NCC3CCC(C(=O)NCCc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.18094245,17946 -60912,Cn1c(=O)c(S(=O)(=O)C(C)(C)C)c(O)c2ccccc21,0,0.36315313,6964 -60931,O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc(Br)o1,0,0.24906439,12864 -60938,Cc1c(Br)c(=O)oc2c(C)c(O)ccc12,0,0.5501882,2408 -60965,COCCC(=O)NNS(=O)(=O)c1ccc(Cl)cc1,0,0.18428332,17700 -60983,Cc1cccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c1,0,0.65999085,1106 -61013,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2F)C1,0,0.45259443,4336 -61040,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2,0,0.7104287,727 -61042,CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.64733374,1212 -61050,COc1ccc(Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1,0,0.60393065,1686 -61060,COc1ccc(OC)c(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1,0,0.59830356,1757 -61104,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2)c1=O,0,0.30273908,9673 -61128,Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NCC2CCCO2)cc1,0,0.43342975,4792 -61134,CCOC(=O)c1ccc(OS(=O)(=O)c2ccccc2)c(OC)c1,0,0.20328186,16198 -61140,CCCNCc1cc(Br)ccc1OCC(=O)NCCc1ccccc1,0,0.1600592,19529 -61148,O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12,0,0.7381736,589 -61151,C/C(=N\NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,0,0.31333837,9141 -61153,S=C(NCc1ccccc1)Nc1cccc(Cl)c1,0,0.36637887,6873 -61192,CCOc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2ccc(O)c(OC)c2)cc1,0,0.6948393,835 -61207,Cn1nccc1CNC(=O)c1ccnn1C,0,0.21056709,15626 -61218,O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Nc1ccccc1C(=O)O,0,0.09737747,23080 -61219,COC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.3720535,6658 -61233,COC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.22103564,14894 -61238,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F,0,0.19863679,16578 -61250,Cc1scc(C(=O)NNC(=S)NCC(C)C)c1C,0,0.40202144,5670 -61269,O=c1oc2ccccc2cc1-c1ccc(O)cc1O,0,0.7864111,347 -61282,CN(C)CCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.29747212,9984 -61300,Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.37555355,6537 -61338,O=C(O)CCC(=O)NNC(=O)CCC1CCCCC1,0,0.09230284,23265 -61360,Cc1ccc(OP(=O)(Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2ccc(C)cc2)cc1,0,0.2121905,15505 -61363,CNC(=S)N(C)c1ccccc1,0,0.31119388,9240 -61376,COC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1,0,0.22433013,14640 -61406,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OS(C)(=O)=O,0,0.43738788,4685 -61418,O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.36889452,6773 -61442,O=C(NNC(=S)NCc1ccccc1)c1ccccc1OC(F)F,0,0.30748144,9422 -61444,Cc1cc(C(=O)NNC(=S)NCC(C)C)cs1,0,0.31000924,9296 -61474,O=C(O)c1cc2c(cc1Br)OCCCO2,0,0.1734754,18518 -61478,Cc1ccccc1NC(=O)c1sc(Cl)nc1C,0,0.31856015,8852 -61479,Fc1ccc(Nc2ccnc(Nc3ccc(F)cc3)n2)cc1,0,0.52829534,2771 -61518,C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC,0,0.74955297,516 -61520,CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)no1,0,0.10167527,22920 -61541,CN(c1ccccc1)c1ccc(/C=N/NC(=O)CC#N)cc1,0,0.5060233,3206 -61551,O=C(O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1,0,0.30064115,9801 -61563,CCOC(=O)CC(NC(C)=O)c1ccc([N+](=O)[O-])cc1,0,0.18444586,17692 -61564,CCC/C(=N/NC(=O)c1cccc(Cl)c1)c1ccccc1,0,0.5191192,2937 -61580,CCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.1518347,20090 -61590,COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)C1NC(C)=O,0,0.22614577,14515 -61598,CC(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,0,0.27599826,11197 -61608,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCc2ccco2)c1,0,0.27192938,11433 -61620,Cc1cc(N)c(C)c([N+](=O)[O-])c1C,0,0.4377879,4675 -61654,O=C(Nc1ccccc1)c1sc(Cl)nc1-c1ccccc1,0,0.56727064,2133 -61660,CCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S,0,0.6677433,1035 -61693,Cc1cccc(C(=O)N/N=C/C(C)Cc2ccc3c(c2)OCO3)c1,0,0.44132784,4595 -61694,Cc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)o1,0,0.7058058,757 -61726,O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1,0,0.40626514,5535 -61736,Cc1scc(C(=O)NNC(=S)NCc2ccccc2)c1C,0,0.3012374,9770 -61757,CCOC(=O)N/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.6423408,1268 -61772,CCNC(=S)NNC(=O)CCn1cc(C)cn1,0,0.32547653,8530 -61809,CCCOc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1,0,0.680041,950 -61831,CC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C,0,0.5973282,1764 -61862,NC(=O)CSc1nc2ccccc2n1Cc1ccccc1,0,0.16173175,19400 -61876,Cc1ccc(NC(=O)CC2SC(=NC3CCCCC3)NC2=O)cc1,0,0.26078892,12095 -61906,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)cc1,0,0.3766943,6493 -61912,O=C(NCCCCNC(=O)c1cccs1)c1cccs1,0,0.23633166,13747 -61918,COC(=O)NNC(=O)COc1ccccc1C,0,0.1909916,17199 -61926,CCOC(=O)C(=CNc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1C)C(=O)OCC,0,0.31757715,8919 -61948,CC(=O)c1ccccc1C(=O)NCc1cccnc1,0,0.16884351,18848 -61952,Cn1c(SCC#N)nnc1-c1cccnc1,0,0.100027084,22981 -61953,Cc1nc2c(c(C)c1C#N)C(=O)c1ccccc1-2,0,0.79816395,305 -61979,CN(C(=O)c1c(Cl)cnn1C)C12CC3CC(CC(C3)C1)C2,0,0.33613205,8042 -61981,CC(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cccn3)o2)cc1,0,0.57265323,2050 -61984,COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N(C)C)sc2c1,0,0.29881358,9911 -62000,Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.3646387,6914 -62006,C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O,0,0.36485013,6908 -62012,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1cccc(Cl)c1,0,0.20178577,16331 -62060,CN1CCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1,0,0.42786762,4941 -62061,OCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1,0,0.32241306,8662 -62067,O=[N+]([O-])c1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1,0,0.46663907,4021 -62071,O=C(Nc1ccc(O)cc1)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.42350557,5053 -62086,CC(C)(C)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.34795502,7556 -62107,CC1=Nc2cccc3cccc(c23)N1C,0,0.4678768,3979 -62111,C=CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12,0,0.27646518,11174 -62114,Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12,1,0.87952644,86 -62120,Brc1ccccc1-c1csnn1,0,0.2908406,10348 -62129,Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])n1,1,0.44967082,4411 -62143,Cc1cc(N/C=C\c2nnnn2-c2ccc(F)cc2)no1,0,0.5724363,2053 -62148,O=C(O)c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1,0,0.5557307,2307 -62151,COc1cc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC,0,0.772762,405 -62169,CCCCOc1ccc(C(NC(=O)OCC)NC(=O)OCC)cc1,0,0.24222305,13355 -62191,COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1,0,0.3047796,9563 -62202,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.3483647,7541 -62203,CCN=C1S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC,0,0.4957471,3404 -62222,O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1,0,0.5034765,3265 -62230,CN1CCN(NC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.29188022,10292 -62235,N#Cc1cccc(N=Cc2c(O)ccc3ccccc23)c1,0,0.51325536,3077 -62243,Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O,0,0.22399911,14672 -62245,COc1ccnc(Oc2ccccc2)n1,0,0.45428693,4304 -62265,CC(=O)c1ccc2c(c1)CC(C)C(=O)N2C,0,0.23144916,14104 -62274,CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1,0,0.24893463,12873 -62294,CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,0,0.32523364,8543 -62295,COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.12714823,21651 -62329,CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.6399146,1293 -62350,CC(=O)Nc1ccc(-c2cn3cc(C)ccc3n2)cc1,0,0.4664559,4028 -62353,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccc(Cl)cc2)C1,0,0.34714168,7586 -62361,CCCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.26185957,12042 -62367,COCc1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)ccc1OC,0,0.62347007,1457 -62372,O=C(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccccc2F)c1,0,0.2894165,10415 -62395,Fc1ccc(NC(=S)N2CCCC2)cc1Cl,0,0.23621258,13759 -62424,CC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.19389181,16949 -62427,O=C(NN1CCOCC1)c1ccc(Cl)cc1,0,0.19368781,16972 -62436,CCCCOc1ccc(C(=O)NN2CCN(C)CC2)cc1,0,0.32535428,8535 -62439,CCOC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O,0,0.24688984,13035 -62488,C=CCCC1(C)C(=O)N(c2ccccc2)c2ccccc21,1,0.34544557,7660 -62492,COc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.2927027,10246 -62501,CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC,1,0.61592025,1543 -62511,CCOc1ccccc1OCCNC1CCCC1,1,0.26437876,11886 -62532,O=C(c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.41330466,5330 -62548,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,0,0.4284504,4928 -62559,CCOC(=O)c1cn(Cc2ccccc2)nn1,0,0.19988254,16496 -62575,COc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1,0,0.30555746,9522 -62580,CC(C)(Nc1ccccc1)C(=O)c1ccccc1,0,0.38121614,6318 -62590,COC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C,0,0.34525073,7668 -62615,CNC(=O)OCCc1nccn1C,0,0.30566043,9515 -62627,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,0,0.27554533,11232 -62640,CCOC(=O)NC(=S)c1ccc[nH]1,0,0.4106491,5412 -62647,CC(C)c1ccc2occ(-c3nn[nH]n3)c(=O)c2c1,0,0.30160883,9747 -62692,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.34247783,7776 -62699,Cc1ccc(NC(=O)CSCC#N)cc1Cl,0,0.14337456,20666 -62765,Cn1c(=O)[nH]c(NC2CCCCC2)c([N+](=O)[O-])c1=O,0,0.29318,10213 -62775,Oc1ccc(/C=C/c2ccnc3ccccc23)cc1,0,0.8523439,135 -62815,Cc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1,0,0.5286082,2768 -62819,Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1,0,0.29234818,10268 -62829,CN(C(=S)Nc1ccccc1)c1ccccc1,0,0.36106515,7062 -62837,CCOC(CNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)OCC,0,0.10296072,22860 -62852,CN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1,0,0.19328709,17007 -62857,O=C(O)c1ccccc1NN=C1CCCCC1,0,0.12408117,21839 -62867,Cc1nc(-c2ccc(Br)cc2)ccc1C(=O)O,0,0.3879707,6119 -62879,O=c1[nH]cnc2sc3c(c12)CCN(Cc1ccccc1)C3,0,0.48813307,3555 -62908,C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1,0,0.60219765,1715 -62944,COc1cccc(N=Nc2c(N)[nH][nH]c2=O)c1,0,0.46612287,4039 -63012,COc1nc(Cl)cn(-c2ccc(C)cc2)c1=O,0,0.41666594,5238 -63021,Cc1ccccc1/C=N\NC(=O)c1ccc(Cn2cccn2)o1,0,0.58737344,1871 -63028,O=C(Nc1ccccc1[N+](=O)[O-])c1cccnc1Cl,0,0.40777695,5487 -63029,CCOc1ccc(C(=O)NCc2ccccc2OC)cc1,0,0.23145682,14103 -63074,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(Cl)cc1Cl,0,0.468534,3958 -63120,CCCCNC(=O)NNC(=O)COc1cccc(C)c1C,0,0.19854191,16586 -63159,O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCO1,0,0.20753862,15849 -63169,Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1,0,0.29714713,10006 -63170,O=C(c1ccccc1)N1CC(O)N(c2ccc(Br)cc2)C1=S,0,0.33784392,7961 -63192,O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1,0,0.4148841,5278 -63201,Cc1nn(C)cc1CNC(=O)/C=C/c1cnn(C)c1,0,0.124745026,21799 -63205,CC(=O)N/C(=C/c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.09553716,23152 -63206,O=C(O)Cc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.4359871,4727 -63208,Cc1c(C(c2cccc(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.11007256,22564 -63209,CC(C)(C)c1n[nH]c2c1CCCC2,0,0.28580582,10622 -63210,CNC(=S)Nc1ccc(C)cc1,0,0.39436325,5912 -63244,CC(C)OCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.3297645,8337 -63269,Cc1ccccc1OCCSc1nc(N(C)C)nc(N(C)C)n1,0,0.3393077,7899 -63286,CCNS(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.23065275,14156 -63321,CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1,0,0.45414242,4308 -63352,CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc21,0,0.7329899,616 -63365,CCC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.39664474,5822 -63384,O=C(Nc1ccccc1)c1cc2ccccc2[nH]1,0,0.40347138,5625 -63405,COc1cc(OC)cc(C(=O)NNC(=S)Nc2ccccc2OC)c1,0,0.45682475,4242 -63406,COc1ccc(NC(=S)NCCc2ccc(F)cc2)c(OC)c1,0,0.24959783,12823 -63451,CC(=O)c1cn(C)c(=O)n(C)c1=O,0,0.18850197,17373 -63471,Cc1ccccc1N=C1SCC(=O)N1Cc1ccccc1,0,0.40374762,5614 -63486,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.23923121,13562 -63492,CCC(CC)NC(=O)c1cccc(NC(=O)C(C)C)c1,0,0.15780215,19680 -63501,CCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1,0,0.24257833,13332 -63513,COc1ccc(N(C(C)=O)S(=O)(=O)c2cccc3cccnc23)cc1,0,0.42116138,5114 -63519,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0,0.48076087,3695 -63525,CSc1nc(N)c2c(C)c(C)sc2n1,0,0.5735575,2037 -63547,O=C(O)CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.08088538,23629 -63553,Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1cccc(Cl)c1,1,0.6077306,1637 -63570,Cc1ccc(O)c(NC(=S)NC(=O)CC(C)C)c1,0,0.5473871,2463 -63584,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(N)cc2)C1,0,0.24197094,13384 -63595,CC(/C=C/c1ccccc1F)=N\NC(=O)C(C)C,0,0.5095955,3146 -63610,CCCCCC(=O)N/N=C(\C)c1ccc(N2CCCCC2)cc1,0,0.31178796,9222 -63612,CCn1cc(/C=N\NC(=O)c2ccc(F)cc2)cn1,0,0.3946206,5901 -63630,Cc1ccc(O)c(N=Cc2cccs2)c1,0,0.43392816,4775 -63634,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)SC1=Nc1ccc(OCC)cc1,0,0.4557533,4269 -63656,CC(=O)Nc1c(C)ccc(CNC(=O)COc2cc(C)ccc2C)c1C,0,0.30012342,9826 -63669,Cc1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1,0,0.4133511,5329 -63670,Oc1ccccc1C=NCC(O)c1ccccc1,0,0.70603037,755 -63673,Oc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.3900768,6049 -63678,CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12,0,0.51202935,3105 -63695,O=C(CC(C(=O)O)c1ccccc1)Nc1ccccc1,0,0.2837172,10738 -63698,COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.39336926,5937 -63727,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccc(F)cc1,0,0.120000266,22067 -63738,O=C(COc1ccc(Br)cc1)N(Cc1ccccc1)c1ccccn1,0,0.273814,11324 -63751,COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2,1,0.5933313,1800 -63762,CC1CCN(CCOc2ccc(Cl)c(Cl)c2)CC1,0,0.29651606,10043 -63764,Clc1cc(Br)ccc1OCCCn1ccnc1,0,0.27087823,11510 -63766,O=c1c2ccccc2cnn1CCOc1ccccc1,0,0.1794207,18054 -63769,Cc1cc(OCCn2ccnc2)ccc1C(C)C,0,0.27048987,11538 -63775,Cc1nc2scc(-c3cccs3)c2c(=O)n1N,0,0.44217548,4576 -63803,CN(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.2323895,14028 -63810,Cc1cc(C)cc(-n2c(O)c(C=Nc3ccc(N4CCOCC4)cc3)c(=O)[nH]c2=S)c1,0,0.3660067,6879 -63816,CSC1=N/C(=C\c2ccc(C)s2)C(=O)S1,0,0.53158295,2718 -63844,N/C(=N\OC(=O)Oc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.20646499,15937 -63864,C=CCNC(=S)Nc1ccc2nsnc2c1,0,0.40923288,5454 -63902,CCOc1cccc(OCCn2cnc3ccccc3c2=O)c1,0,0.36186138,7023 -63919,COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCc1ccccc1,0,0.29821506,9949 -63947,O=[N+]([O-])c1ccc(N2CCNCC2)cc1Sc1ccccn1,0,0.4559949,4262 -63951,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.20978525,15702 -63963,CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.39235067,5976 -63972,NC1=NC(=Nc2ccc(Br)cc2)c2ccccc21,0,0.5079238,3174 -63973,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1,0,0.22638391,14502 -64017,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,0,0.31615102,8996 -64049,CC(C)c1ccc(NCCC(=O)c2cccs2)cc1,0,0.12846187,21578 -64071,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1,0,0.1442271,20599 -64076,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC,0,0.6431241,1255 -64093,CN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.4260995,4990 -64111,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C,0,0.36671862,6862 -64116,COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.6676719,1036 -64132,CCCCOC(=O)NC1(C)CCS(=O)(=O)C1,0,0.25076407,12740 -64137,O=C(CNC(=S)NC(=O)c1ccc(F)cc1)c1ccccc1,0,0.31818682,8877 -64140,Cc1c(Cl)cccc1NC(=S)NCCN1CCOCC1,0,0.3674372,6830 -64146,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCCC2,0,0.23521188,13827 -64155,O=C1CC(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2)O1,0,0.24572082,13107 -64159,CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(N)=O,0,0.40734735,5503 -64169,CC(=O)Nc1cc(Cl)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.40546608,5559 -64214,COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.20944469,15725 -64217,COC(=O)C1CCN(C(=O)CSc2ccccc2)CC1,0,0.15839435,19633 -64222,COc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.39727554,5805 -64226,N/C(=N\OC(=O)CC1CCCCC1)c1ccccc1,0,0.22828609,14344 -64232,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc([N+](=O)[O-])cc2)C(=O)N1,0,0.2942791,10150 -64239,CC(C)(C)SCCNC(=O)Nc1ccccc1,0,0.2535939,12541 -64249,Cc1ccc(/C=C/C(=O)NC(C)c2ccccc2)cc1,0,0.51104784,3121 -64252,COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1,0,0.06631837,23947 -64260,O=C(CSCc1ccccc1Br)NC1CC1,0,0.12991674,21473 -64275,Cc1ccc(C)c(NC(=S)NCc2cccs2)c1,0,0.3436689,7736 -64276,COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1,0,0.55973494,2246 -64281,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.1583113,19637 -64286,COc1ccccc1/C=C/C(=O)N1CCC(c2ccccc2)C1,0,0.5833978,1925 -64292,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cc1,0,0.24859013,12901 -64294,Fc1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.30157754,9750 -64312,Cc1ccc(C)c(N2CCN(C(=S)NC3CCCCC3)CC2)c1,0,0.21453229,15338 -64329,O=C(NC(=S)NCCN1CCOCC1)c1ccccc1Br,0,0.41440123,5294 -64343,Cc1ccccc1-c1nnc(Cc2ccccc2)o1,0,0.3405229,7855 -64372,COc1cccc(NC(=S)NCCCN2CCOCC2)c1,0,0.3204547,8736 -64390,COc1cccc(NC(=S)N2CCCC2)c1,0,0.21744826,15116 -64407,CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccc(OC)c(OC)c2)c2ccccc21,0,0.43363255,4785 -64411,CCOc1ccc(C(C)NC(=O)C2CCC2)cc1,0,0.2431097,13289 -64413,Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12,0,0.35370496,7320 -64424,COc1ccc(OC)c(NC(=S)NCCSc2ccc(C)cc2)c1,0,0.32452273,8567 -64431,Cc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1,0,0.22442745,14631 -64434,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1Cl,0,0.2521414,12637 -64442,Cc1cc(C)cc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.2537461,12529 -64450,COc1cccc(NC(=S)NCc2ccncc2)c1,0,0.2712401,11489 -64451,Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.35944963,7122 -64455,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1,0,0.19338359,16996 -64467,CCCOc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1,0,0.6109371,1596 -64483,Cc1ccccc1NC(=S)c1nc2ccccc2[nH]1,0,0.43391365,4776 -64512,CCCCC(=O)NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl,0,0.21127917,15571 -64520,CC(NCCOCCOc1ccccc1)c1ccccc1,0,0.27756125,11109 -64536,Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C2c2ccc(N(C)C)cc2)cc1,0,0.37772837,6451 -64538,O=C(CSc1ccccc1)NCCSCc1ccccc1,0,0.16035903,19503 -64550,Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1,1,0.62333465,1459 -64552,CC(C)CC(=O)NCCCCc1ccccc1,0,0.17259748,18584 -64558,COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1OC,0,0.34862188,7524 -64561,CNC(=S)Nc1ccccc1-c1ccccc1,0,0.46667254,4020 -64576,CCCCNC(=O)Cc1ccc(C)cc1,0,0.24462844,13180 -64578,Cc1ccc(/C=C/C(=O)Nc2nn[nH]n2)o1,0,0.46690544,4012 -64582,CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,0,0.32596272,8508 -64601,O=C(/C=C/NCc1ccc(F)cc1)c1ccccc1,0,0.36927918,6756 -64615,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1601995,19518 -64616,O=C1CCC([N+](=O)[O-])C(c2ccc(Br)cc2)N1,0,0.15460503,19900 -64619,O=C(Cn1cncn1)c1ccc(F)cc1F,0,0.19772597,16650 -64642,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)o1,0,0.118930206,22124 -64660,Cc1ccc(/C=C/C(=O)Nc2nnc(C)s2)o1,0,0.5008296,3300 -64681,COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1[N+](=O)[O-],0,0.49567792,3406 -64682,O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CC1,0,0.23215161,14046 -64695,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1,0,0.29245728,10259 -64702,CC(C)(C)c1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.31332812,9142 -64712,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.5544208,2328 -64715,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,0,0.2810487,10907 -64729,Cc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12,0,0.4434059,4542 -64747,COC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C,0,0.30201027,9725 -64771,C=CCNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.3079513,9394 -64776,Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc1C(=O)N(C)C,0,0.6176174,1529 -64778,COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.18442538,17694 -64789,COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,0,0.49950683,3336 -64795,O=C(/C=C/c1c(F)cccc1Cl)Nc1nc2ccccc2[nH]1,0,0.6843817,918 -64847,COCc1nnc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1,0,0.34398398,7722 -64859,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cc(C)cs1,0,0.4227379,5075 -64864,COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.31424364,9088 -64874,Cc1cccc(OCCCC(=O)NCCc2ccccc2)c1,0,0.20101772,16392 -64883,CCCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.2916526,10302 -64887,CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1,0,0.6065433,1654 -64944,COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.28159136,10872 -64951,CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.22241709,14797 -64970,COc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br,0,0.3051812,9543 -64991,O=C(c1ccccc1F)N1CCCC(c2ccccc2)C1,0,0.25149867,12685 -64998,CCNC(=S)N/N=C/c1ccc(-c2ccccc2)o1,0,0.6656217,1058 -64999,CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.4487687,4435 -65009,Cc1cccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1,0,0.57009214,2092 -65017,Nc1cc(C(F)(F)F)cc2c1SCC(=O)N2,0,0.47831422,3749 -65022,COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC,0,0.21613303,15206 -65052,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,0,0.53729266,2609 -65053,CCOc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,0,0.4090072,5463 -65070,CCc1cccc(CC)c1NC(=O)NC1CCCCC1,0,0.17789514,18182 -65079,Cc1ccc(N=CC2=C(O)CC(c3ccc(Cl)cc3)CC2=O)cc1,0,0.53669304,2621 -65081,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1ccncc1,0,0.23158388,14091 -65082,CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.63018423,1376 -65087,Cc1ccc(CN2CCN(/N=C/c3sccc3C)CC2)c(C)c1,0,0.33346292,8172 -65102,COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1,0,0.13030887,21455 -65108,CCOc1cc(OCC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.3613859,7047 -65110,CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1,0,0.21768798,15103 -65143,Cc1ccc(C(=O)CSc2nnc(C)s2)cc1,0,0.13732952,21030 -65160,CCOc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.57862276,1980 -65178,Cc1cccc(CSCCNC(=O)c2ccc(CN3CCOCC3)cc2)c1,0,0.24743344,12995 -65188,COc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OC,0,0.16386084,19243 -65223,COc1ccc(C/C(N)=N/OC(=O)COc2ccccc2C)cc1,0,0.29302862,10222 -65228,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1,0,0.33640692,8029 -65238,COc1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21,0,0.55097985,2389 -65248,COc1cc2c(cc1NC(=O)c1ccccc1F)CCCC2,0,0.38346118,6258 -65250,Cc1c(C(=O)NCCSCc2ccco2)cccc1[N+](=O)[O-],0,0.26784766,11678 -65258,CC(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1,0,0.21673942,15163 -65290,CC1(C(=O)O)C=CCN1C(=O)c1ccccc1,0,0.29381272,10175 -65315,COc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1,0,0.30337778,9633 -65321,C[C@@H]1CCC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.049085945,24114 -65336,COc1ncccc1-c1nnn(-c2ccc(F)cc2)n1,0,0.33540115,8077 -65353,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1,0,0.1575215,19697 -65360,Cc1ccc(-n2nnc(-c3ccnc4ccccc34)n2)cc1,0,0.53206396,2704 -65413,Clc1ncccc1-c1nnn(-c2ccccc2)n1,0,0.2873108,10528 -65420,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O,0,0.26349902,11951 -65455,C[C@@H](C(=O)NCc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.19616511,16774 -65456,CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.1766217,18295 -65462,CSCC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.25931567,12200 -65481,CC[C@H](C)C(C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1,0,0.26050997,12113 -65505,COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.24293698,13300 -65546,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1ccccc1)c1ccccc1,0,0.23088418,14137 -65549,COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1,0,0.22873378,14301 -65550,COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1,0,0.22873378,14302 -65616,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1OC,0,0.3668825,6855 -65617,COc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.27904737,11019 -65618,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1C)C2,0,0.18789114,17410 -65637,O=C(O)c1cccc(N(CCO)CCO)c1,0,0.13852106,20945 -65638,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)NCCN1CCOCC1,0,0.2224852,14792 -65643,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C(C)C,0,0.26875567,11625 -65664,CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2O1,0,0.66109,1092 -65676,O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1,0,0.1692099,18816 -65683,CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2F)nc(Nc2ccccc2)n1,0,0.8689397,108 -65685,CCOC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,0,0.39332214,5939 -65691,Cc1cc(C)nc(NC(=O)c2cccs2)n1,0,0.35054713,7444 -65714,CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1,0,0.32741228,8435 -65731,CN(C)/C=C/C1=C([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)NC(=O)N1,0,0.43477228,4756 -65732,CCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1,0,0.39743924,5803 -65733,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.26036838,12121 -65767,Cc1nc2ccccc2c2c1CC(C)S2,0,0.43448973,4760 -65785,Cc1cccn2cc(CNC(=O)c3ccc(Br)o3)nc12,0,0.12760903,21629 -65787,COc1cccc(C2(O)CCN(C(=O)C(C)C)CC2)c1,0,0.20743436,15856 -65796,Cc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1C,0,0.12458411,21806 -65797,Cc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c(C)c1,0,0.089506954,23358 -65809,CC1=C(C(N)=O)C(c2cccs2)n2ncnc2N1,0,0.29691267,10027 -65835,Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.30145153,9758 -65837,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCc2ccccc21,0,0.20505847,16044 -65844,CCC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.21833152,15061 -65859,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)cc(OC)c1,0,0.25683445,12361 -65875,O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccccc4)C(=O)C23)=C(O)c2ccccc21,0,0.61033595,1601 -65888,CCCn1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21,0,0.23788917,13654 -65909,NC(=O)CSc1nnc(COc2ccccc2)n1N,0,0.076860346,23727 -65926,O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1,0,0.10163328,22921 -65928,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)NCc1ccccc1,0,0.16172184,19401 -65943,Cc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1C,0,0.23657057,13735 -65944,Cc1nnc2sc(SCC(=O)Nc3ccc(Cl)cc3)nn2c1=O,0,0.11104693,22527 -65949,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.37865105,6414 -65969,CCCCNC(=O)CC1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O,0,0.3770004,6477 -65975,COc1ccc(-c2cn3cccnc3n2)cc1NS(=O)(=O)c1ccccc1,0,0.621486,1477 -65977,CCC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1,0,0.28490126,10671 -65981,Nn1c(Nc2ccc(Cl)cc2)nncc1=O,0,0.25919372,12212 -65988,CCOC(=O)c1ccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)cc1,0,0.5588818,2257 -65991,NC(=O)c1cccc(C(N)=O)n1,0,0.23016307,14195 -65999,COc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)cc1,0,0.06751809,23929 -66000,Cc1c(C(=O)C(=O)NCc2cccs2)c2ccccc2n1C,0,0.3484498,7531 -66007,COc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.4008747,5709 -66066,Cc1nnc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)s1,0,0.25526094,12447 -66067,Cc1cc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(Cl)cc2)no1,0,0.22081046,14906 -66085,O=C(CSc1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1,0,0.06678296,23937 -66105,CCCCC(Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[nH]1)C(=O)O,0,0.2872249,10535 -66111,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.20046295,16443 -66117,Cc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)on4)cnc32)c1,0,0.11302561,22422 -66135,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)n1,0,0.40533856,5568 -66175,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.32553262,8526 -66182,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.1937291,16964 -66193,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CCCCC2)[C@H]1CCCO,0,0.1257222,21744 -66201,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.2678866,11674 -66206,O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18159918,17912 -66215,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.3305172,8295 -66223,Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12,0,0.7551487,486 -66236,COC(=O)c1cc(N=Nc2c(C)[nH]c3ccccc23)cc(C(=O)OC)c1,0,0.5395807,2571 -66249,CC(=O)NNC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S,0,0.43592733,4730 -66251,COc1cc(/C=N/NC(=O)Cn2cnc3ccccc3c2=O)ccc1O,0,0.42468798,5016 -66268,COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2Cl)c1C,0,0.751638,506 -66270,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)s1,0,0.49734613,3379 -66274,N#Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1,0,0.5095899,3147 -66278,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.30255812,9691 -66280,N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,0,0.71745455,690 -66284,COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O,1,0.48167628,3677 -66310,O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)ccc1Cl,0,0.19518827,16850 -66326,N#C/C(=C(/O)COC(=O)COc1cccc(Br)c1)c1nc2ccccc2[nH]1,0,0.5827199,1932 -66332,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1,0,0.09901411,23009 -66336,O=c1[nH]cnc2ccc([N+](=O)[O-])cc12,0,0.38628218,6168 -66337,O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.19870123,16576 -66341,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.40387383,5608 -66345,O=C(Nc1ccccc1[N+](=O)[O-])c1cc2ccccc2nc1Cl,0,0.59001833,1837 -66354,O=c1/c(=C\c2ccc(O)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12,0,0.74249625,564 -66387,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1,0,0.15138502,20124 -66400,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(CO)C2)c(C)s1,0,0.5577519,2275 -66401,CN(Cc1ccc(F)cc1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.11117294,22523 -66413,COc1c(C)cc(C(=O)C2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)cc1C,0,0.33449715,8123 -66421,O=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl,0,0.31943795,8798 -66424,CC(C)NC(=O)c1ccc(Cl)cc1Cl,0,0.2995962,9865 -66462,CCC(=O)Nc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.20597203,15975 -66482,COc1cccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)c1,0,0.3205452,8731 -66490,COc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.24958435,12825 -66584,Cc1cc(C)nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)n1,0,0.5883609,1860 -66600,COc1cccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c1,0,0.35214475,7386 -66658,Cc1cccc(-c2ncc(CN3CCN(CCC(C)C)C(CCO)C3)cn2)c1,1,0.12594885,21722 -66699,Clc1ccccc1/C=C/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.70200753,782 -66720,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(OC)cc1,0,0.41358614,5322 -66751,COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)O,0,0.074354656,23798 -66794,COCCN(C(=S)Nc1cccc(C)c1C)C(C)c1ccco1,0,0.24641588,13065 -66806,O=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.16220774,19363 -66825,CC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccccc1)S(C)(=O)=O,0,0.32800013,8408 -66828,O=C(COC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.19682623,16726 -66839,O=C(NC(=S)NCC1CCCO1)c1ccccc1F,0,0.27526283,11250 -66848,Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1,0,0.33151832,8251 -66873,COc1ccc(C2CCN(CC(=O)N(C)C)CC2O)cc1,0,0.17774239,18204 -66934,CCc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1,0,0.19142954,17167 -66936,CCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24006267,13506 -66940,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12,0,0.2897687,10394 -66962,CC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl,0,0.19149141,17162 -66985,CCOc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0,0.17626433,18319 -67032,O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccco2)cc1,0,0.21045886,15633 -67048,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1OC,0,0.19003104,17267 -67083,CC(=O)N/N=C(\C)CC(=O)NC(C)(C)C,0,0.18248527,17842 -67084,CCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.32860342,8379 -67112,CC(=O)Oc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.63982487,1296 -67137,N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCCC1,0,0.20434664,16101 -67145,COc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1,0,0.09413357,23205 -67161,FC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.25068325,12744 -67164,CC(C)NC(=O)C12CC3CC(C1)CC(C(=O)NC(C)C)(C3)C2,0,0.26962557,11583 -67188,O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCc2ccccc21,0,0.13563922,21154 -67202,Cc1nn(C(=O)CCCn2cc([N+](=O)[O-])cn2)c(C)c1Cl,0,0.18261231,17835 -67217,NC(N)=N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,1,0.4710928,3906 -67227,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.31158882,9225 -67234,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1,0,0.22566332,14538 -67242,COc1cccc(C(=O)NN2CC(O)=C(c3nc4ccccc4s3)C2=N)c1,0,0.40341708,5629 -67245,CSCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.24950145,12834 -67329,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,0,0.12262028,21918 -67338,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccncc1,0,0.2881031,10482 -67344,COc1cc(/C=N/NC(N)=O)cc([N+](=O)[O-])c1O,0,0.5201392,2924 -67345,Cc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,0,0.61864173,1516 -67352,O=C(O)/C=C/c1cccnc1,0,0.37531242,6542 -67416,COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3C)CC2)cc1,0,0.27354062,11342 -67429,CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c3nonc23)C1,0,0.20152384,16357 -67433,CC(C)c1onc(C(=O)N(C)C2CCCCC2)c1[N+](=O)[O-],0,0.23951219,13539 -67448,COc1ccc(C(=O)C2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC,0,0.42344174,5056 -67467,Cc1cccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)c1,0,0.2568428,12359 -67470,NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1,0,0.37853572,6416 -67474,Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N,0,0.52844745,2770 -67476,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1,0,0.18901163,17343 -67480,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O,0,0.8267833,206 -67506,CC(=O)Nc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1,0,0.19135088,17179 -67512,Cc1ccccc1NC(=O)c1cn2c(nc3ccccc32)c(C#N)c1C,0,0.6802074,947 -67520,O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.93598443,29 -67531,Cc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1,0,0.6819849,935 -67538,Cc1cccc(NC(=O)C(=O)N/N=C/c2ccncc2)c1,0,0.29538354,10091 -67540,Cc1ccc(C(=O)N/N=C\c2cccs2)cn1,0,0.5360874,2632 -67546,Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1,0,0.3348545,8104 -67565,CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(C)cc1,0,0.20635597,15947 -67611,Cc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl,0,0.40358377,5619 -67619,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)CCn2cccn2)CC1,0,0.27628025,11185 -67625,CN(C)CC(C)(C)CNC(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.23576586,13787 -67635,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.22481412,14596 -67636,O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.47415125,3832 -67640,CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NN,0,0.2018141,16326 -67647,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2OC)c1,0,0.30770496,9406 -67654,COc1ccccc1COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21,0,0.5026471,3277 -67655,O=C(c1cc(Br)ccc1Cl)N1CCCC1,0,0.20608538,15968 -67682,O=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.28265962,10805 -67706,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1OC,0,0.31932935,8803 -67711,CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.3625972,6981 -67723,COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1OC,0,0.14980961,20235 -67751,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1376443,21012 -67796,COCCNC(=O)C(C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O,0,0.26787525,11675 -67806,CCS(=O)(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.37151915,6676 -67810,CCOC(=O)Cn1c2ccccc2c2nc(C)sc21,0,0.29997614,9835 -67815,COc1cc(NC(=S)NCc2ccco2)c(OC)cc1Cl,0,0.37111592,6689 -67850,O=C(CCn1cnnn1)Nc1ccccc1,0,0.24060264,13470 -67853,Cc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1,0,0.34487888,7684 -67860,O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1,0,0.19974227,16504 -67896,Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1,0,0.24357161,13253 -67905,CCN(CCN(C)C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O,0,0.7700959,418 -67916,O=C(CCn1cnnn1)Nc1ccccc1F,0,0.21457459,15335 -67920,CCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.46100292,4139 -67930,COCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.09068987,23325 -67941,Fc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,0,0.3439402,7724 -67955,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCCCC4)ccc3c2=O)c1,0,0.4194225,5159 -67957,COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1,0,0.798589,300 -67959,O=[N+]([O-])c1cc(-c2ccc(C(=S)N3CCOCC3)o2)ccc1Cl,0,0.51974076,2931 -67968,COc1ccc(C2CCCN2C(=S)Nc2cccc(C)c2C)cc1OC,0,0.14820088,20352 -67972,O=c1cnc2cc([N+](=O)[O-])ccc2[nH]1,0,0.2072224,15873 -67981,COc1cccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.61942446,1500 -68021,Cc1cc(OCC(O)CN)ccc1Cl,0,0.24399884,13227 -68037,COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1,0,0.21018273,15654 -68063,O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(CCO)C1,0,0.23809838,13643 -68093,CSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.26021457,12130 -68117,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(CC)CC,0,0.17731759,18244 -68130,O=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O,0,0.12838086,21587 -68148,CC(C)CCN1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO,0,0.16526224,19128 -68196,CCOC(=O)N1CCN(CC(=O)Nc2cc(OC)c(OC)cc2C#N)CC1,0,0.15219232,20067 -68205,O=c1[nH]c2cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c2[nH]1,0,0.2903336,10364 -68219,CC(NC(=O)Cc1ccccc1)C1COc2ccccc2O1,0,0.22461931,14610 -68224,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1O,0,0.56953204,2099 -68242,CC1CCN(C(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)CC1,0,0.09774506,23055 -68257,Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1,0,0.28669322,10564 -68276,COCc1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.1757371,18358 -68292,CCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O,0,0.25806764,12300 -68302,N#Cc1cccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)o2)c1,0,0.20867737,15771 -68324,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.14016767,20855 -68341,Cc1ccc(C)c(C(C)NC(=O)c2ccc(Br)o2)c1,0,0.21617149,15203 -68358,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)Cc1ccccc1,0,0.1918867,17124 -68377,S=C(Nc1cccc(Cl)c1)N(CCCN1CCCC1)Cc1cccn1Cc1ccc(Cl)cc1,0,0.605223,1666 -68393,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccccn1,0,0.27481714,11268 -68396,CC(=O)CCn1cnc([N+](=O)[O-])n1,0,0.32033378,8741 -68399,NS(=O)(=O)c1ccc(CCNC(=O)CCCOc2ccccc2)cc1,0,0.18702391,17480 -68404,O=C(Nc1cccc(F)c1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.22463308,14609 -68413,COC(=O)N1CCN(c2ccc(C)cc2)C(C)C1,0,0.19900092,16561 -68417,O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1,1,0.86915034,107 -68420,Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C,0,0.14376315,20635 -68437,Cc1ccccc1/C=N/Nc1nc2ccccc2[nH]1,0,0.7666364,433 -68442,Cc1ccc(C)c(OCC(=O)N/N=C\c2cccn2C)c1,0,0.4547578,4293 -68450,C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1,0,0.23667462,13729 -68452,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1,0,0.27797985,11083 -68454,CC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.13363238,21278 -68470,CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.349085,7505 -68513,COc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1O,0,0.3303425,8303 -68514,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCNC(=O)C2)CC1,0,0.095963515,23131 -68531,O=C(O)C1CCC(CN(Cc2cccc(Br)c2)C(=S)Nc2ccccc2F)CC1,0,0.20548442,16009 -68532,CCc1ccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)cc1,0,0.23384851,13917 -68571,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccs1,0,0.3885261,6102 -68572,COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1,0,0.293869,10173 -68574,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1,1,0.34650818,7607 -68575,Cc1cccc(NCC(=O)N/N=C\c2c[nH]c3ccccc23)c1,0,0.6586544,1116 -68579,Nc1nc(F)cc(NCc2ccccc2)n1,0,0.33021846,8309 -68589,O=C1N(c2ccccc2)C(c2cccnc2)N2CCCN12,0,0.24485292,13163 -68599,CCC(=O)N/N=c1/sc2ccccc2n1C,0,0.35523453,7262 -68601,CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)cc1,0,0.09399668,23210 -68606,CCOC(=O)C1=C(C)NC(=O)CC1c1cc(OC)c(OC)cc1Br,0,0.45904934,4195 -68612,COC(=O)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-],0,0.25691852,12355 -68615,COc1ccccc1/C=N/NC(=O)Cn1cnc([N+](=O)[O-])n1,0,0.54708475,2471 -68617,Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.32102227,8719 -68621,CCOc1ccc(C(=O)NC(C)(C)CC)cc1,0,0.3065548,9465 -68629,NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.50040257,3308 -68670,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(C)(=O)=O)CC1,0,0.28454003,10700 -68678,COCCNS(=O)(=O)c1cc(OC)c(C)cc1C,0,0.29764667,9973 -68691,Cc1c(Nc2ccc3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.33739144,7981 -68701,O=C(NCc1ccccc1)N1CCOCC1,0,0.14841343,20336 -68715,CC(C)Oc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,0,0.30143344,9760 -68718,Cc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.42603505,4992 -68750,CC(C)Cn1cc(F)c(=O)n(CC(C)C)c1=O,0,0.15996528,19532 -68775,CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1,0,0.19991021,16494 -68806,COc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.29064563,10353 -68826,COc1cc2c(C(=O)N3CCN(c4ccccc4F)CC3)cn(C)c(=O)c2cc1OC,0,0.25594148,12412 -68865,C=CCn1c(Oc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11716284,22226 -68872,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(Cl)cc3)no2)c1,0,0.60238415,1711 -68897,COC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2,0,0.21906318,15027 -68907,CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.6013633,1720 -68911,CCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1,0,0.5569753,2287 -68913,O=C(NCCCn1ccnc1)c1cc(-c2ccc(Br)cc2)on1,0,0.28043267,10944 -68918,Cc1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-],0,0.44230574,4573 -68919,CCc1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1,0,0.33372644,8156 -68926,CC(C)c1onc(C(=O)Nc2sc3c(c2C#N)CCC3)c1[N+](=O)[O-],0,0.5220333,2888 -68930,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)c1OC,0,0.06888168,23903 -68933,COc1cccc(CN2CCN(Cc3ccc(O)c(OC)c3)CC2CCO)c1,0,0.3281258,8402 -68935,COc1ccc(/C=N/NC(=O)CNc2ccc(Br)cc2)c(C(=O)O)c1OC,0,0.40986538,5439 -68937,Cc1ccc(S(=O)(=O)NNC2=NS(=O)(=O)c3ccccc32)c(C)c1,0,0.5670741,2135 -68954,Cc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccccc2C)cc1,0,0.6105637,1599 -68957,COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1Cl,0,0.34447584,7703 -68962,CCn1c(=O)c2cc(C(=O)Nc3ccc(OC)cc3OC)sc2c2ccccc21,0,0.48875007,3531 -68971,Cc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.24949592,12835 -68976,COCCCNC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.21587758,15223 -69010,CC(C)CNC(=O)CC(c1ccccc1)c1ccccc1,0,0.32510784,8548 -69015,CCC1CCCCN1C(=O)c1sc2ncnc(N(CC)CC)c2c1C,0,0.35173672,7401 -69017,CCOc1cc(/C=C(\C#N)C(=O)NCc2cccnc2)ccc1O,0,0.52853316,2769 -69023,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccn2)cc1,0,0.30569333,9514 -69043,COC(=O)COc1ccc(-c2ccccc2)cc1C=O,0,0.4488307,4431 -69060,CC(=O)NC(Cc1ccccc1F)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.12945987,21506 -69061,COc1ccc(Nc2nc(N3CCN(C)CC3)nc3ccccc23)c(OC)c1,0,0.52133125,2904 -69075,CN(C)C(=S)NC(=O)c1cccc(Cl)c1,0,0.36774698,6817 -69094,Cc1cc(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,0,0.08065324,23634 -69097,CC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.085365385,23489 -69101,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.45403737,4311 -69110,Cc1cc(F)c(F)c(C(=O)N2CCC(C)CC2)c1Cl,0,0.2833678,10764 -69122,CCc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1,0,0.22291945,14759 -69130,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1,0,0.4959729,3401 -69138,Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1,0,0.24178052,13398 -69166,CCCCN(CCCC)Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1,0,0.2307002,14154 -69183,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4cc(OC)ccc4OC)c(=S)[nH]c3c2)CC1,0,0.3249492,8554 -69186,CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F,0,0.6386821,1304 -69191,O=C(NCCOc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.2992837,9883 -69192,CCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NCC2,0,0.44146395,4594 -69200,COc1ccc(-c2[nH]ncc2CN(C)Cc2cc(C)[nH]n2)c(F)c1,0,0.44878593,4434 -69208,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)c2csnn2)C1,0,0.21842942,15056 -69238,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-],0,0.4409347,4600 -69245,COC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1,0,0.5609995,2228 -69250,COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1,0,0.42436,5026 -69257,CCOc1ccc(/C=C/C(O)=C2/C(=O)NC3(C)CC2c2ccccc2O3)cc1OC,1,0.88415045,80 -69260,CC(C)CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.11781424,22186 -69278,Cn1cnnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.1018438,22912 -69284,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.2217669,14835 -69294,CC(=O)c1c(C)nc(-c2ccccc2)nc1N,0,0.28051308,10940 -69319,Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,1,0.29901865,9898 -69339,CC1=CC(C)(C)NC(=S)N1c1ccccc1C,0,0.35091442,7428 -69352,Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1,0,0.5780302,1986 -69390,COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccc(C)cc3)C(=O)C12,0,0.34103683,7830 -69393,CCCOc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1,0,0.42190495,5092 -69399,CCc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1,0,0.2583694,12272 -69419,O=C(O)Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.17113312,18679 -69438,CC(C)Oc1cccc(C(=O)C2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)c1,0,0.37104568,6692 -69445,Cn1cc(CN2CCN(CCO)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.49500176,3417 -69482,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc34)CC2)cc1,0,0.5555193,2311 -69499,Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.20644157,15939 -69524,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.1038743,22828 -69529,Oc1nc(-c2ccc(Br)cc2)n2ccncc12,0,0.48202854,3665 -69538,Oc1ccc(Cl)cc1N=Cc1sc2ccccc2c1Cl,1,0.7196075,681 -69543,O=[N+]([O-])c1cccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2ccccc2)c1,0,0.37385622,6582 -69563,Cc1nc2c(-c3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1,0,0.6054473,1663 -69576,Cc1cc(C(=O)NCCc2ccccc2)c2cc(F)ccc2n1,0,0.49897417,3347 -69598,O=C(O)c1ccccc1N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,0,0.4232287,5062 -69599,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1NC(C)=O,0,0.21229376,15498 -69610,Cc1ccc(CSCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.15059799,20181 -69627,COc1c(C)cc(C(=O)C2CCCN(C3CCOCC3)C2)cc1C,0,0.20060487,16426 -69658,C/C=C(\C)CN1CCCC(CO)(Cc2ccccc2)C1,0,0.36076242,7081 -69681,C/C(=N\N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1)C(C)C,0,0.20015173,16467 -69694,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1,0,0.48873538,3532 -69710,Nc1nc(-c2cccs2)c(CC(=O)O)s1,0,0.1392483,20900 -69717,Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21,1,0.7631562,444 -69729,Oc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.6586694,1115 -69732,Cc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C,0,0.031788092,24165 -69737,COc1cc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)ccc1O,0,0.85863984,123 -69748,Cc1cccc(C)c1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.32376575,8597 -69773,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.07519355,23777 -69789,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2cccc(C)c2)cc1OC,0,0.2152838,15277 -69802,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.40736088,5502 -69810,Cc1ccc(SCC(=O)NCC2CCCO2)cc1,0,0.18957841,17298 -69815,O=C(NC(Nc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1,0,0.35828766,7150 -69820,CCOC(=O)CSc1nc2cccnc2n1C,0,0.18130678,17925 -69830,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccccc1Cl,0,0.4431046,4555 -69848,CCOc1ccccc1CN1CCN(Cc2ccc(C)o2)CC1CCO,0,0.19350511,16988 -69859,O=C(Nc1nc2ccccc2s1)c1ccc(F)cc1,0,0.4180851,5198 -69862,COc1cccc(CN2CCC(CO)(CC3CCCCO3)CC2)c1,0,0.20710947,15887 -69879,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.14260173,20719 -69881,Cc1ccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)cc1,0,0.10763305,22669 -69906,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,0,0.26420164,11895 -69931,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2)cc1,0,0.2110422,15592 -69939,COc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1,0,0.13326195,21298 -70033,COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1,0,0.33055037,8292 -70035,N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.19245338,17071 -70045,O=C1NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)N1,0,0.28809667,10483 -70061,O=C(Nc1nn[nH]n1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12,0,0.5989021,1748 -70062,Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1,0,0.5605352,2235 -70067,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCCC(=O)O)oc2cc1OC(=O)C(C)(C)C,0,0.2479637,12950 -70072,CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5279532,2777 -70085,CC(Cn1nnc2ccccc21)C(=O)O,0,0.19920164,16543 -70101,Cn1c(NC2CCCCC2)c(N=O)c(=O)n(C)c1=O,0,0.23662318,13733 -70111,CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O,0,0.17630361,18317 -70145,CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1,0,0.75837106,470 -70148,CCN(CC)CCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1,0,0.30376405,9619 -70153,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccc(F)c3)ccc2C)c(C)c1,0,0.43678683,4700 -70156,COc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.29370025,10181 -70163,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.12355616,21866 -70181,COc1cc(/C=N/N=C2/NC(=O)C(Cc3ccccc3)S2)ccc1O,0,0.6889576,884 -70183,CNc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.25893724,12223 -70188,CC(=O)Nc1cccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c1,0,0.7098,732 -70201,CCOc1ccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)cc1,0,0.33189386,8227 -70214,COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(Br)cc1,1,0.8753625,95 -70223,CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20568897,15996 -70224,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1,1,0.62164026,1474 -70230,COc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,0,0.19749695,16674 -70233,COc1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.23346733,13947 -70245,Cc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1F,0,0.1529882,20008 -70246,CC(C)C(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,0,0.13710584,21050 -70263,COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1,0,0.76181674,451 -70264,CSC1=NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.22255729,14787 -70266,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.2677241,11689 -70267,COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C,0,0.064305104,23972 -70278,COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)cc1Cl,0,0.18390015,17735 -70321,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.1885308,17370 -70340,Cc1ccc([N+](=O)[O-])cc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O,0,0.61312586,1569 -70342,Cc1ccc2nc(SCC(=O)c3c[nH]c4ccccc34)[nH]c2c1,0,0.36797255,6811 -70346,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C=C(C)C)C2)cc1,0,0.23543291,13806 -70355,COc1ccc(S(=O)(=O)NCC2CCCN(CC(C)(C)C)C2)cc1,0,0.27796704,11085 -70356,CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.27055725,11535 -70398,COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1OC,0,0.4805579,3702 -70410,CCOc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1,0,0.16240638,19351 -70426,CC(=O)c1ccc(N2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1,0,0.107805595,22663 -70446,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1,0,0.219156,15017 -70512,CC(C)(C)OC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.27634722,11179 -70518,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.3914091,6006 -70531,COc1ccc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)cc1,0,0.26410753,11906 -70543,COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC,0,0.41489977,5277 -70553,O=C(c1cccc(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.49708313,3385 -70563,CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.1595147,19570 -70589,COc1ccccc1-n1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.6252637,1442 -70598,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)CC1,0,0.3664002,6871 -70602,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(COC)o2)CC1,0,0.22580464,14532 -70636,COCC1CCN(Cc2nc(-c3cccs3)no2)C1,0,0.094703786,23186 -70642,CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)CC2CCO)cc1,0,0.29603788,10061 -70656,CSc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.17416324,18469 -70707,COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.33208,8218 -70739,COc1ccc([C@@H](C)NC(=O)CCc2nnc(-c3cc(C)on3)o2)cc1,0,0.24566008,13112 -70759,CCC(=O)c1c(NC(CC)CO)cc(C)oc1=O,0,0.24289274,13304 -70768,COc1ccc(Cc2noc(CN3CCN(C4CCc5ccccc5C4)CC3)n2)cc1OC,0,0.12335635,21882 -70780,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccco1,0,0.23768233,13670 -70787,COC(=O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.45224172,4352 -70789,C=CCC(=O)NC(C)c1cnn(-c2ccccc2C)c1C,0,0.2237343,14699 -70805,CC(C)(C)C(=O)N1CCN(c2nc3ccccc3o2)CC1,0,0.2439993,13226 -70817,CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccco1,0,0.25812018,12297 -70821,COCC(C)NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.48436254,3619 -70846,O=[N+]([O-])c1ccn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)n1,0,0.5948596,1785 -70852,Cc1ccc(CC(=O)N(Cc2ccccc2)c2ccccn2)cc1,0,0.370945,6694 -70890,Cc1cccc2nc(-c3ccco3)c(Nc3ccccc3)n12,0,0.5018417,3289 -70900,O=C1CCC([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)N1,0,0.25784495,12311 -70922,C/C(CCCO)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.27733868,11124 -70926,NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12,0,0.8190762,228 -70952,COCc1c(C(=O)OC)nnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.4684699,3961 -70955,COc1ccccc1NC(=O)COc1ccc(Br)cc1CNC1CCCC1,0,0.16041824,19494 -70959,COc1ccc2c(c1)CCc1c(C(=O)NCC(C)C)noc1-2,0,0.39557445,5863 -70964,Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1,0,0.76900053,424 -70986,Cc1nn(-c2ccccn2)c2c1C(=O)C(Br)CC2,0,0.43724215,4688 -70989,CC12CCC(C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C,0,0.21475863,15326 -70990,CCOC(=O)C1CCCN(C(=O)c2cc3cc(Br)ccc3oc2=O)C1,1,0.1910005,17198 -70991,Cc1ccc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2c1,1,0.7062561,753 -71003,Cc1cc(CNC(=O)C(C)n2cc([N+](=O)[O-])cn2)c2ccccc2n1,0,0.18709578,17477 -71011,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nc2ccccc2s1,0,0.32643235,8485 -71031,CCc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.3215133,8695 -71043,Cc1ccn2c(=O)cc(C)nc2c1,0,0.30548835,9526 -71046,Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1,0,0.5328279,2688 -71053,COc1ccc(/C(N)=N/OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC,0,0.32890394,8367 -71072,Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccc(F)cc2)C1,0,0.18167275,17907 -71083,CCC(C(=O)Nc1ccc(C)cc1)c1ccccc1,0,0.33733636,7982 -71101,COc1ccc(CCNC(=O)CSc2nc(N)cc(=O)[nH]2)cc1OC,0,0.05253729,24092 -71102,COc1ccc([N+](=O)[O-])cc1N(CC(=O)O)S(C)(=O)=O,0,0.17566101,18365 -71131,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.2569449,12354 -71165,Cc1ccccc1N=C1NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1,0,0.5617384,2214 -71166,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15962914,19565 -71171,Cn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.16641925,19043 -71172,CCOCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.3720378,6659 -71186,Fc1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1,0,0.172804,18569 -71198,Cc1cc(C)cc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c1,0,0.26738632,11708 -71205,CCSc1ccccc1C(=O)NCCc1ccccc1,0,0.24850853,12906 -71212,Cc1ccc(NC(=O)CC2NCCNC2=O)cc1Cl,0,0.22650972,14490 -71213,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.16023204,19513 -71243,COc1cccc(OC)c1OCCCOc1cccc2cccnc12,0,0.7397894,577 -71277,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.4462092,4485 -71279,COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.33995193,7878 -71284,CN1CC2([N+](=O)[O-])CC=C(Cl)C([N+](=O)[O-])(C1)C2,0,0.48850062,3539 -71323,O=C(Cc1c(F)cccc1Cl)N1CCOCC1,0,0.12313066,21891 -71327,N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccncc1,0,0.24058467,13473 -71335,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1,0,0.15047379,20191 -71340,c1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1,0,0.53648126,2624 -71349,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3C)n2)n1,0,0.6529813,1172 -71356,CN1CCN(NC(=O)CC(C)(C)C)CC1,0,0.23970897,13533 -71361,COC(=O)c1sccc1NC(=O)COc1ccc(F)cc1Cl,0,0.33706054,7998 -71392,C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S,0,0.48505405,3607 -71396,CCSc1ccccc1C(=O)Nc1cc(OC)c(OC)c(OC)c1,0,0.42472094,5015 -71401,CCN(CC)C(=O)N1CCc2ccccc21,0,0.2082354,15802 -71485,Cc1cccc(CNC(=O)CCc2nnc(C3CCCCC3)o2)c1,0,0.11611628,22273 -71494,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1Cc1ccccc1,0,0.2678331,11680 -71506,COc1ccc(C(=O)C2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC,0,0.14916123,20284 -71537,CSc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1,0,0.56648105,2150 -71543,Cn1cc(CN2CCCCC2CO)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.57983077,1966 -71572,Cc1ccccc1CC1(CO)CCCN(Cc2ccn[nH]2)C1,0,0.26483563,11852 -71600,COc1ccc(-c2[nH]ncc2CN2CCCC(C(=O)c3cccc(OC)c3)C2)cc1,0,0.46752903,3991 -71611,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1,0,0.40008053,5738 -71624,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3nonc3c2)C1,0,0.33630818,8032 -71633,CSc1ccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)cc1,0,0.25606996,12402 -71637,CCSc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.2088612,15764 -71646,Cc1cc(NC(=O)c2cccs2)n(-c2nc3ccccc3[nH]2)n1,1,0.44173557,4590 -71651,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.33209807,8217 -71652,COc1ccc(Cl)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.054525297,24078 -71669,O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.2717082,11452 -71692,COC(=O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1,0,0.12442039,21816 -71707,Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1,0,0.73356515,614 -71710,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2CCCC2=O)C1,0,0.12491369,21789 -71719,CC(C)CN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.52967894,2750 -71745,COc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)O)c1,0,0.1117815,22492 -71748,CCOc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1,0,0.29347828,10193 -71772,CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1,0,0.27302912,11367 -71778,CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O,0,0.24223153,13354 -71804,Cc1c(NC(=S)N=Nc2c(O)n(CC(=O)O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.2264402,14497 -71818,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F,0,0.15715095,19723 -71827,CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.1203728,22053 -71856,O=c1cc(-c2ccc(Br)cc2)[nH][nH]1,0,0.27072388,11527 -71859,COCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1,0,0.16729826,18968 -71874,CC(C)CC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O,0,0.27652547,11171 -71885,CCS(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.11158297,22503 -71889,Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1,0,0.6741603,988 -71903,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,0,0.2565312,12377 -71923,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.2719706,11428 -71942,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.18041669,17986 -71968,Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.4015146,5688 -71987,COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(N)=O)c1C,0,0.32596424,8507 -71991,COc1ccc(CC(=O)NNC(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.26449206,11879 -71998,NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,0,0.23618588,13760 -72016,CC(=O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.13390827,21258 -72052,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1,0,0.414346,5300 -72054,O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1,0,0.68222487,932 -72067,Cc1cccc(N(C(=O)CCC(=O)Nc2nccs2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)c1,0,0.15439223,19907 -72093,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,1,0.4707188,3914 -72094,O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1,0,0.18055812,17972 -72108,COc1cc(C(=O)OCCCN=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC,0,0.40379217,5613 -72114,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,0,0.12743072,21639 -72115,Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1,1,0.8152569,239 -72121,Cc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.30748168,9421 -72133,COc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.55781585,2272 -72156,Cc1ccc(Nc2nc(C)cs2)cc1,0,0.3570757,7190 -72158,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1,1,0.7829054,360 -72160,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1,1,0.7767614,385 -72166,O=S(=O)(Nc1ccccn1)c1ccc(Cl)c2ccccc12,0,0.609975,1605 -72167,Cc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C,0,0.4735628,3845 -72168,COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1-n1cnnn1,0,0.14876497,20315 -72195,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.073031574,23830 -72198,CC1(c2ccc(Cl)cc2)NC(=O)CS1,0,0.22710307,14439 -72208,COc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C,0,0.11446252,22358 -72227,N#Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(F)c1,0,0.35270113,7356 -72232,O=C(O)c1cc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl,0,0.8288456,194 -72239,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C)C(N)=O,0,0.19662617,16739 -72251,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1,0,0.30758923,9413 -72260,Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.31792888,8900 -72281,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(F)cc1)CCCC3,0,0.37848923,6418 -72302,O=C(c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,0,0.19634235,16754 -72324,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccn1,0,0.42107484,5118 -72326,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(O)c1,0,0.5996378,1738 -72329,C=CCc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12,0,0.3495003,7487 -72336,O=S(=O)(Nc1ccccc1O)c1cccc2cccnc12,0,0.42135313,5107 -72346,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.28555602,10637 -72353,CCOC(=O)/C(=C\C=C\N1CCOCC1)C(C)=O,0,0.27864558,11045 -72358,O=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2,0,0.18427347,17702 -72370,CNC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1,0,0.7912692,331 -72372,COc1ccc(C2OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O2)cc1,0,0.21507537,15295 -72377,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(F)cc1,0,0.27170932,11451 -72402,O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1,0,0.34679028,7601 -72426,Cc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1,0,0.5748354,2021 -72438,O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(F)(F)F,0,0.30559158,9520 -72439,CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1F,0,0.1645275,19193 -72478,CC(=O)/C=C/c1ccc(C)o1,0,0.7051217,760 -72482,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(C)c1C,0,0.23466606,13861 -72507,CC(Oc1ccc(-n2cnnn2)cc1)C(=O)O,0,0.2500048,12801 -72516,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1,0,0.15529145,19853 -72521,C=CCOC(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.24740946,12999 -72537,O=C1NN=C(c2ccc(Cl)cc2)CC1c1c[nH]c2ccccc12,0,0.79181087,330 -72561,COCC(C)NC(=O)/C=C/c1ccc(OC)cc1,0,0.42334682,5058 -72562,CCNc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.34587976,7637 -72577,O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c1,0,0.37053782,6708 -72601,COc1cc(OC)cc(C(=O)NC(=S)N2CCCCCC2)c1,0,0.29746306,9986 -72613,CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,0,0.25976112,12159 -72618,O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Br)cc1,0,0.5615444,2219 -72620,CCCOc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1,0,0.34426564,7712 -72641,Fc1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.15180466,20091 -72720,CCCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.21546797,15257 -72736,O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1039203,22826 -72739,O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1,0,0.2604753,12115 -72761,CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.25921187,12209 -72765,CCCOc1ccccc1NC(=O)Nc1ccccc1Cl,0,0.38373476,6248 -72771,Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.24809048,12938 -72777,Cc1ccc(N/C(N)=N/c2nc(CSc3ccccn3)cc(=O)[nH]2)c(C)c1,0,0.1993637,16532 -72785,CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(N)=NC1=O,0,0.21961227,14985 -72806,COc1ccc(CCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1,0,0.2350614,13838 -72809,COc1ccc(CCN=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.51478976,3038 -72810,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(Cl)cc1,0,0.2535164,12545 -72815,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,0,0.20364104,16165 -72821,Cc1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.2922078,10280 -72829,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.15941669,19574 -72839,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Cl,0,0.3202623,8747 -72840,COc1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1,0,0.7155138,701 -72868,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F,0,0.36003458,7105 -72881,O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.47265026,3861 -72893,O=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1,0,0.5074,3177 -72903,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2F)N3)cc1,0,0.14354506,20654 -72920,CC(=O)Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1,0,0.26398197,11913 -72934,COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1,0,0.3954556,5869 -72948,CCOCC(=O)Nc1cc(Cl)ccc1C,0,0.28562525,10632 -72955,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1,0,0.4404559,4610 -72959,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C(C)(C)C)cc3)C2)cc1OC,0,0.20135896,16371 -72972,O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2,0,0.5478286,2455 -72996,NC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.12309057,21894 -73003,CCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)[nH]c1=O,0,0.17747842,18233 -73005,COCc1c(C(=O)N/N=C(/C)c2ccccc2)nnn1-c1nonc1N,0,0.4102534,5428 -73015,Cc1cnc(NC(=O)c2nn(C)cc2[N+](=O)[O-])s1,1,0.5475498,2461 -73017,COc1ccc(/C=N/NC(=O)C2C(C=C(Cl)Cl)C2(C)C)c(OC)c1,0,0.47787717,3760 -73029,CC(C)CCNC(=O)CCCc1ccccc1,0,0.13412833,21244 -73032,CCc1nc2ccccc2n1CC(O)COCC1CC=CCC1,0,0.12505713,21778 -73034,COc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1,0,0.6678675,1034 -73050,O=C(CSC(=S)N1CCOCC1)Nc1nccs1,0,0.18509008,17642 -73056,COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1O,0,0.61766285,1528 -73061,CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1,0,0.15491785,19879 -73093,Cc1onc(C(=O)NCc2ccc(F)cc2)c1[N+](=O)[O-],0,0.23388839,13910 -73112,COc1ccc(C2(CNS(=O)(=O)c3ccccc3)CCOCC2)cc1,0,0.29001576,10382 -73136,CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1OC,0,0.14695095,20422 -73137,COc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1,0,0.2854989,10640 -73143,CC1=NCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.2984152,9931 -73147,Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OCC(C)C)cc1,0,0.4852207,3605 -73171,CCNc1nc(NC(C)(C)C)nc(SCC(N)=O)n1,0,0.13018966,21458 -73174,CCOc1cc(CNn2cnnc2SCC(=O)NC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.09249327,23260 -73177,COC(=O)c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1,0,0.20348324,16182 -73193,CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1F,0,0.24795614,12952 -73194,CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2,0,0.1096246,22584 -73199,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.19925304,16538 -73214,Cn1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2ccccc2c1=O,0,0.5237038,2854 -73217,CCn1c2ccccc2c2cc(/C=N/O)ccc21,1,0.61878455,1513 -73244,COc1cc(OC)cc(C(=O)NC(C)c2ccc(Br)cc2)c1,0,0.46874616,3954 -73249,CC(=O)Cc1c(C(=O)O)c(C)nn1-c1ccccc1,0,0.1475171,20391 -73265,C/C(=C\c1ccccc1)C(=O)NCCN1CCOCC1,0,0.31633756,8985 -73271,CCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.3189411,8829 -73299,CCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1OC,0,0.16807957,18907 -73338,Cc1ccc(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)cc1C,0,0.25949278,12179 -73363,COC(=O)C(O)(c1ccc(N(C)C(=O)c2cccs2)cc1)C(F)(F)F,0,0.29002944,10378 -73367,CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.3024847,9696 -73371,CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.27271673,11385 -73392,COc1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1,0,0.72504735,656 -73427,COc1ccc(CCNC(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.256059,12404 -73435,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1,0,0.16017775,19520 -73447,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1F,0,0.38419214,6231 -73455,Cc1ccc(N2C(=O)CCC2(C(N)=O)c2ccccc2)cc1,0,0.22943154,14251 -73458,Cc1ccc(C(=O)NCc2ccccc2)c(F)c1F,0,0.23940332,13551 -73460,C=CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.47402585,3834 -73482,COc1ccc(C(=O)CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.24724793,13009 -73513,CC1CCC(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)CC1,0,0.28725848,10532 -73518,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1C,0,0.2919051,10289 -73526,COc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)c(OC)c1,0,0.17578477,18348 -73531,Cc1cccc2c(=O)c(Br)c(C)n(Cc3ccccc3)c12,0,0.402505,5657 -73543,CC(NC(=O)CN(C)S(=O)(=O)c1cnc[nH]1)c1ccccc1,0,0.20371506,16158 -73559,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(C)c2)cc1OC,0,0.3452767,7666 -73566,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.27631718,11183 -73569,COc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC,0,0.5213622,2902 -73595,FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.18969719,17290 -73596,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1ccc(Br)cc1,0,0.15160574,20104 -73600,COCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C,0,0.2728976,11377 -73601,COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1,0,0.74073607,571 -73602,COCCNC(=O)C(c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.25264034,12598 -73698,CCCN(CCC)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.34928012,7495 -73702,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.21231075,15496 -73707,Cc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1,0,0.5057053,3219 -73722,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C,0,0.34989282,7474 -73723,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1,0,0.2647933,11857 -73724,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1Br,0,0.15563469,19829 -73731,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cncc(Br)c1,0,0.40947586,5445 -73745,O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1Cl,0,0.21644996,15183 -73760,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,0,0.14387418,20626 -73774,CCCC(=O)Nc1cc(OC)c(C(=O)OC)cc1Cl,0,0.24603897,13094 -73777,Cc1ccnc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.22975598,14225 -73781,Cc1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1,0,0.56236714,2204 -73786,COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.19046253,17239 -73792,COc1cccc(-c2cc(=O)[nH][nH]2)c1,0,0.298909,9906 -73811,COC(=O)c1ccc(NC(=O)C(OC)c2ccccc2)cc1,0,0.22856256,14323 -73827,O=C(Cc1ccc(Br)cc1)N(Cc1ccccc1)c1ccccn1,0,0.37360153,6591 -73859,CC(=O)Nc1ccccc1C(=O)OCc1ccc(F)cc1,0,0.19396515,16944 -73870,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.11010851,22560 -73883,O=Cc1ccc(OC(=O)c2cccnc2)cc1,0,0.38314,6268 -73894,CCOc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.28341746,10759 -73898,COc1ccccc1CNC(=O)c1cc(C)nn1-c1ccccc1,0,0.16083361,19472 -73911,COCCNCCCOc1ccc(C)cc1Br,0,0.29337454,10197 -73919,CN1C(=O)/C(=N\OC(=O)c2ccccc2Cl)c2ccccc21,0,0.4388357,4647 -73925,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccc(F)cc1,0,0.34805828,7553 -73957,CCC(C)(C)NC(=O)Cc1ccc(Cl)cc1,0,0.2815633,10875 -73972,CCCCN(C)C1CCN(C(=S)Nc2ccc(OCC)cc2)CC1,0,0.23376134,13923 -74009,Nc1nc(-c2ccco2)nn1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.3960788,5843 -74026,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.24797484,12948 -74029,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.33428422,8133 -74031,CN1CCN(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)CC1,0,0.6221173,1466 -74033,COc1ccc(-c2cc(-c3n[nH]c(=S)n3-c3ccccc3Cl)[nH]n2)cc1,0,0.47705948,3773 -74036,COC(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.22798263,14368 -74037,O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccnc1,0,0.1958974,16800 -74067,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S,0,0.39777112,5794 -74074,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,0,0.3181029,8886 -74095,O=C(O)CCC(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.09071045,23324 -74097,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.206413,15942 -74100,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.12615846,21714 -74111,COc1ccc(CCCc2n[nH]c(=S)o2)c(C)c1,0,0.32635486,8488 -74124,Cc1cc(OCC(=O)N(C)C2CCCCC2)ccc1Cl,0,0.22596928,14524 -74149,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C,0,0.24723513,13012 -74155,O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O,0,0.46127182,4135 -74162,CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.18497162,17654 -74171,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccccc1,0,0.27199647,11424 -74191,COc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2117829,15535 -74213,Cc1nc2ccc(NC(=S)NCCCO)cc2nc1C,0,0.38322625,6265 -74215,COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC,0,0.42388707,5041 -74221,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCC(=O)O,0,0.30116922,9775 -74222,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,0,0.40598363,5544 -74226,COc1ccc(C(=O)N/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.6181531,1522 -74230,O=C(CCl)Nc1c[nH]c(=O)[nH]c1=O,0,0.8113137,248 -74237,COC(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc([N+](=O)[O-])c1,0,0.41769114,5207 -74248,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3OC)CC2)cc1,0,0.22483858,14592 -74261,NS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccs2)c1,0,0.4763052,3790 -74267,NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.27192974,11432 -74276,O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.35742807,7172 -74279,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccccc1,0,0.13953868,20884 -74284,C/C(=N\NC(=O)COc1ccccc1)c1ccc(O)cc1,0,0.29149738,10315 -74288,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(F)c(C)c3)nc2n1,0,0.33484083,8105 -74290,Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.23668674,13728 -74300,CCc1nc(C)cn1S(=O)(=O)c1cc(F)ccc1OC,0,0.2946808,10129 -74329,O=Cc1cc(N=Nc2ccccc2Cl)ccc1O,0,0.76028717,461 -74333,COc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.4663489,4031 -74334,O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccc(O)cc1O,0,0.22014621,14948 -74405,COc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.56034803,2239 -74408,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1[N+](=O)[O-],0,0.43688205,4697 -74409,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.16539127,19111 -74423,O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(F)cc1,0,0.33408955,8138 -74425,CC(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)C)C(N)=O,0,0.22763045,14397 -74434,CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.13806346,20981 -74443,COc1cc(Cn2c(-c3ccc(O)c(OC)c3)nc3ccccc32)ccc1O,0,0.6308108,1369 -74447,O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1O,1,0.82238024,220 -74460,Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.32733828,8440 -74474,COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1,0,0.22475865,14600 -74475,Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.42428905,5031 -74482,CCc1c(SCCC(=O)O)nc2ccccc2c1C,0,0.23698154,13708 -74487,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCCO2)c1,0,0.16714975,18977 -74512,COCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.16396782,19235 -74513,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.06608592,23950 -74551,O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1,0,0.19628532,16758 -74553,CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O,0,0.84887266,143 -74576,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1,0,0.10615104,22723 -74601,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1,0,0.1615275,19423 -74624,O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1,0,0.101207346,22933 -74627,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C)n4nc(C(F)(F)F)cc4C)C3SC2)s1,0,0.046026606,24132 -74656,CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Br)cn1,0,0.05402168,24082 -74666,CC(C)Sc1nc2ccccc2n1CC(=O)O,0,0.1005084,22965 -74673,CCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.14604747,20483 -74677,CC(C)(C)Nc1c([N+](=O)[O-])c(=O)sc2ccccc12,0,0.5062007,3200 -74684,COc1ccccc1NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl,0,0.24796712,12949 -74691,O=C1C2C3C=CC(C2C(=O)N1c1cccc(O)c1)C1C2C(=O)N(c4cccc(O)c4)C(=O)C2C31,0,0.43567058,4736 -74693,COc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.5524913,2364 -74697,CCCN(C(=O)c1ccco1)c1nnc(-c2cccc(C)c2)s1,0,0.26384333,11927 -74708,O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[nH]1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.033878166,24164 -74713,O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1,0,0.20790654,15827 -74717,CC(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.14724113,20403 -74743,Cc1ccc(C)c(-c2csc(N/N=C/c3ccco3)n2)c1,0,0.5866185,1880 -74757,COCCNC(=O)C(OC(=O)C1=Cc2ccccc2OC1)C(C)C,0,0.20055582,16429 -74759,C=CCc1cc(C=O)cc(OCC)c1O,0,0.45595822,4263 -74766,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cc(C(F)(F)F)ccc1Cl,0,0.1554558,19846 -74777,CC(NC(=O)/C(C#N)=C/c1ccco1)c1ccccc1,0,0.5067291,3187 -74806,O=C(O)CSc1nc(-c2ccccc2)nc2c1CCCC2,0,0.08655038,23449 -74809,C=CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.45400757,4313 -74810,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1,0,0.16204455,19376 -74822,COc1cccc(N=c2oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c1,0,0.65837795,1122 -74828,CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1,1,0.6344439,1338 -74845,CC1(C)Cc2c(sc(N)c2C#N)C(C)(C)N1,0,0.3622991,7007 -74859,CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,0,0.5871218,1873 -74879,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.24432386,13197 -74884,Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1,0,0.77907634,372 -74910,CCOc1ccc(C(NC(C)=O)c2ccc(OC)c(OC)c2)cc1,0,0.37305626,6613 -74942,Oc1ccc(Cl)cc1C=Nc1ccc(Br)cc1,0,0.6279757,1408 -74973,COP(=O)(OC)C(NC(C)=O)C(Cl)(Cl)Cl,0,0.3747816,6555 -75029,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC(C)C2C)c(OC)c1,0,0.18005443,18017 -75031,CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C,0,0.42769343,4946 -75033,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2nccs2)c(OC)c1,1,0.23558222,13796 -75087,Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.262636,11990 -75116,Cc1ccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.26939148,11595 -75124,COc1ccc(CCNC(=O)c2ccc(SC)cc2OC)cc1,0,0.32879743,8372 -75129,COCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.28106242,10906 -75160,COC(=O)c1cc(NC(=O)CSC2=NCCS2)cc(C(=O)OC)c1,0,0.16883923,18849 -75163,Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-],0,0.3619573,7020 -75168,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,0,0.38086292,6331 -75173,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1C,0,0.30087987,9785 -75179,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.30659324,9463 -75184,CCc1ccc(NC(=O)C(=O)NCC(O)c2ccccc2)cc1,0,0.26421377,11894 -75193,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-],0,0.35802773,7158 -75200,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1[N+](=O)[O-],0,0.3484489,7532 -75210,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1,0,0.36848253,6788 -75216,COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC,0,0.5248665,2836 -75226,Cc1sc2ncnc(SCC(=O)NC(C)(C)C)c2c1C,0,0.2768172,11154 -75247,COC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-],0,0.258941,12222 -75248,CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C,0,0.58642983,1883 -75255,COCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.37999558,6366 -75270,COc1ccc2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.48046055,3706 -75271,CCCOc1c(Cl)cc(C(=O)NC)cc1OC,0,0.2828619,10789 -75285,COc1ccc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)c1,0,0.108282566,22638 -75287,O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl,0,0.27242893,11402 -75297,C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.14543454,20524 -75299,CSC1=NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.31799757,8893 -75308,CCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1,0,0.34953523,7484 -75316,CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2,0,0.38080567,6333 -75336,Cn1c(=O)n(C)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)c(Br)cc21,0,0.16192138,19385 -75353,O=Cc1cn(Cc2c(F)cccc2Cl)c2ccccc12,0,0.6462519,1224 -75397,O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccccc1,0,0.30599642,9492 -75401,Cc1ccc(S(=O)(=O)N2CCN=C2SCc2ccccc2)cc1,0,0.3541655,7303 -75404,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.26122794,12072 -75405,COc1ccc(S(=O)(=O)CCC(=O)Nc2cc(C)ccc2OC)cc1,0,0.3817868,6305 -75406,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1,0,0.6278917,1410 -75421,COCCSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.21528997,15276 -75422,CCOc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12,0,0.27055448,11536 -75426,COc1cc(CO)c(Br)cc1OCC(=O)Nc1ccccc1C,0,0.25815478,12292 -75428,CCc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.23811047,13642 -75430,CCOc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1,0,0.35726416,7177 -75448,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.26692703,11734 -75469,O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S,0,0.4034281,5628 -75481,Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1,0,0.32450256,8568 -75484,Nc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O,0,0.16508211,19145 -75499,O=C(CSc1ccc(Cl)cc1)N1CCCC1,0,0.19342725,16992 -75503,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cccc(Br)c1,1,0.18476096,17669 -75524,Cc1cc(=O)oc2c1c(C)nn2-c1ccc(Cl)cc1,0,0.4752619,3814 -75561,COc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1,0,0.27858162,11053 -75563,CCCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,0,0.43990463,4626 -75579,O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12,0,0.37967247,6377 -75581,Cc1ccc(C(=O)NCCc2ccc(F)cc2)s1,0,0.22933306,14262 -75598,CCc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.432074,4841 -75609,CC1CC(C)CN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1,0,0.08360767,23547 -75616,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)cc1,0,0.19044192,17241 -75620,COc1ccc(OC)c(-n2c(-c3cccc(C)c3)n[nH]c2=S)c1,0,0.40275753,5650 -75631,O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,0,0.10767795,22667 -75642,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.20256679,16255 -75650,N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.14856459,20329 -75651,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccccc1,0,0.23434794,13886 -75658,Cc1c(Cl)ccc2c(C(N)=O)cc(-c3ccccn3)nc12,0,0.78375566,357 -75665,COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O,0,0.4154332,5268 -75672,N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.19527139,16839 -75705,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(C(=O)O)cc1,0,0.06587521,23954 -75710,COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.4088117,5465 -75717,CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,0,0.14033099,20845 -75721,COc1cc(NC(=S)N2CCN(CCO)CC2)c(OC)cc1Cl,0,0.11610003,22275 -75741,CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1,0,0.2100311,15671 -75743,COc1ccccc1C/C(N)=N/OC(=O)COc1cc(C)cc(C)c1C,0,0.4074869,5498 -75752,COc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)cc1,0,0.80741006,263 -75792,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C)s2)c1,0,0.25011173,12787 -75794,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.18539168,17616 -75807,Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O,0,0.7514737,508 -75822,COc1cc(OC)c(OC)cc1/C=N/Nc1ncnc2c1[nH]c1ccc(C)cc12,0,0.76030606,460 -75838,Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1C,0,0.39537272,5873 -75845,Cc1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)c(C)c1,1,0.20697203,15901 -75870,O=C(Cn1ccc(C(F)(F)F)n1)N=Nc1c(O)[nH]c2ccccc12,0,0.34306362,7754 -75873,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1,0,0.1092633,22598 -75874,COc1cc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc(OC)c1O,0,0.5261978,2812 -75876,CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(OC)c3O)ccc21,1,0.77782,379 -75878,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.28486565,10677 -75880,N#CC1=C(N)Nc2ncnn2C1c1ccc([N+](=O)[O-])cc1,0,0.36734158,6835 -75891,O=c1nc(Nc2ccc(Br)cc2)sc2ccc([N+](=O)[O-])cc12,0,0.62220436,1464 -75892,N#Cc1ccccc1Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21,0,0.7866206,346 -75899,Cc1c(C#N)c(O)n(C)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1,0,0.51788104,2967 -75903,COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@@H]32)sc(C)c1C,0,0.27242652,11403 -75915,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCCc1ccc(Cl)cc1,0,0.27277476,11381 -75916,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.17288432,18564 -75919,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.534814,2652 -75931,COc1ccc(NC2=C3CCCC=C3N(c3ccc(OC)cc3)C2=O)cc1,0,0.59325063,1802 -75940,CS(=O)(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.24381989,13243 -75974,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/C3C(C)C=C(C)CC3C)c(=O)[nH]c12,0,0.7745567,397 -75977,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)c(C)cc1c32,0,0.6198257,1496 -75979,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1,1,0.5718321,2065 -75989,COc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1,0,0.62220436,1465 -76000,CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1,0,0.22770588,14391 -76020,C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.39634335,5833 -76036,NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.2941404,10157 -76057,COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1,0,0.30171043,9740 -76080,COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2=O)cc1OC,0,0.48886427,3529 -76084,NS(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1,0,0.37465787,6559 -76107,Cc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1,0,0.80051255,290 -76128,O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1cc(Cl)ccc1Cl,0,0.3301788,8311 -76141,Cc1cccc(Nc2nnc(SCC(=O)NCc3cccs3)s2)c1,0,0.16942956,18796 -76150,COc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)c1,0,0.2489781,12868 -76164,O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1C(=O)c1ccccc1,0,0.16497412,19154 -76184,Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O,0,0.14386985,20628 -76204,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1,0,0.2933378,10198 -76227,CCCCc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1,0,0.083575726,23551 -76232,CCCCc1nnc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)s1,0,0.08399001,23536 -76259,COC(=O)c1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.3558771,7232 -76311,CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.24648736,13055 -76314,COc1ccccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.07559528,23764 -76320,CC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1,0,0.33370864,8157 -76323,O=C(COc1ccccc1)NC1CCSC1=O,0,0.21312048,15445 -76341,S=C(Nc1ccccc1Cl)N1CCCC1,0,0.1298034,21481 -76345,COc1ccccc1OCCNC(=O)Nc1ccc(Br)cc1,0,0.24617723,13082 -76353,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1,0,0.096550785,23107 -76371,O=C(Oc1ccc(C(=S)N2CCC(O)CC2)cc1)c1ccc(Cl)cc1,0,0.27593112,11200 -76382,O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,0,0.18301557,17805 -76402,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1C,0,0.40664262,5524 -76404,COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.51955086,2933 -76411,CC(NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.19444242,16903 -76438,S=C(NCCc1ccccn1)Nc1ccccc1Cl,1,0.37857395,6415 -76445,N/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,0,0.26381782,11932 -76468,BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccc2)CC1,0,0.5890502,1855 -76473,O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.43169022,4853 -76476,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1,0,0.07638709,23738 -76478,O=C(c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.7716418,410 -76479,COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)C)c1,0,0.20949778,15719 -76506,O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12,0,0.48849443,3540 -76510,CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br,0,0.31861344,8846 -76513,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.15808327,19662 -76520,Cc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)c([N+](=O)[O-])c1,0,0.45569956,4270 -76541,COCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.21529134,15275 -76548,CS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.21374659,15396 -76584,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1,0,0.18750757,17443 -76592,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1,0,0.43946528,4636 -76595,Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.3309226,8278 -76601,Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1,0,0.3093889,9322 -76615,CC(C)CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O,0,0.19258082,17064 -76623,O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.17347772,18516 -76629,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.19160017,17154 -76637,CS(=O)(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1,0,0.1460157,20487 -76647,CC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1,0,0.14069788,20819 -76673,CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.16868126,18863 -76684,CC(C(=O)Nc1ccccc1)N(c1cccc(Cl)c1)S(C)(=O)=O,0,0.2774939,11114 -76685,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.35392565,7309 -76689,Cc1cc(C)c(S(N)(=O)=O)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.44691858,4472 -76715,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1,0,0.09418441,23202 -76720,O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.0692129,23898 -76727,O=C(O)Cc1ccc(NC(=O)c2cnccn2)cc1,0,0.19072688,17216 -76739,Cc1ccc2cccc(OCc3nnc(SCC(=O)O)n3C)c2n1,0,0.18579695,17580 -76743,COc1ccc(C2(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CCCC2)cc1,0,0.3456048,7652 -76752,Fc1cccc(COc2ccccc2C(=S)N2CCCC2)c1,0,0.19468331,16881 -76755,CCn1nc(C)c(NC(=O)Nc2cccc(Cl)c2Cl)c1C,0,0.3180713,8888 -76759,CCNC(=S)NCc1ccc(OC)c(OC)c1,0,0.2628562,11979 -76761,O=C(CC1CCCCC1)NCc1ccc(F)cc1,0,0.17749059,18232 -76764,Cc1cc(OCCCn2ccnc2)cc(C(C)C)c1,0,0.2696319,11582 -76795,COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C,0,0.37801632,6440 -76798,COCCCNC(=S)Nc1ccc(OC(F)F)cc1C,0,0.17989002,18023 -76802,CN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,0,0.12580878,21732 -76806,O=C(CCc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.16604446,19068 -76807,CCC(CC)NC(=O)Cc1ccc(F)cc1,0,0.19938207,16529 -76821,CC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.4767369,3779 -76864,Cn1ccnc1SCC(=O)Nc1ccc(Cl)cn1,0,0.25857502,12255 -76867,CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.38847825,6103 -76875,COc1ccc(CNC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.35056716,7441 -76884,O=C1CC(NCC2CCCO2)C(=O)N1c1ccc(F)cc1,0,0.13175051,21381 -76886,Cc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,0,0.25007856,12789 -76888,COc1cc(OC)c(C=O)c(OC(=O)N(C)C)c1,0,0.4977692,3370 -76892,Cc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n(-c2ccccc2)n1,0,0.40454865,5586 -76916,O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCC(O)CO,0,0.23803623,13647 -76918,C=CCNC(=S)N(C1CCCCC1)C1CCCCC1,0,0.28287107,10788 -76922,CCOc1cccc(OCCCCn2cnc3ccccc3c2=O)c1,0,0.3457005,7648 -76932,CSc1ccccc1C(=O)NCCOc1cccc(C)c1,0,0.2723531,11409 -76936,COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)cc1,0,0.29150072,10314 -76944,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,0,0.8659268,115 -76952,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)s1,0,0.17516406,18395 -76967,CC1CCc2cc(F)ccc2N1C(=O)c1cccs1,0,0.32004642,8762 -76976,CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.26762453,11695 -76998,CCN(CC)C(=O)Oc1cc(OC)cc(OC)c1C=O,0,0.46725816,4000 -77003,COCCCNC(=S)NNC(=O)C1CC1c1ccc(C(C)(C)C)cc1,0,0.34038252,7858 -77028,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCC1CCCO1,0,0.38525817,6200 -77029,COc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1OC,0,0.37384114,6583 -77042,CC(C(N)=O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.27915856,11011 -77058,Cn1c(SCc2ccccc2F)nnc1-c1ccccn1,0,0.15913433,19594 -77064,CNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1,0,0.17786436,18191 -77066,c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1,0,0.2509849,12725 -77086,CNC(=S)Nc1ccc(OCc2ccccc2)cc1,0,0.3327538,8196 -77090,COc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1OC,0,0.32780492,8419 -77128,Cc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13623762,21104 -77135,S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.37010983,6728 -77140,COc1ccccc1CCNC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.24271972,13316 -77158,Cc1cc(C)cc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.24670832,13042 -77161,COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1,0,0.23590282,13775 -77167,Cc1ccc(C(=O)Nc2cccc3ncccc23)cc1[N+](=O)[O-],0,0.5666338,2148 -77181,Cc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.25744885,12330 -77238,Cc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1,0,0.15305321,20003 -77261,COc1cccc(CNc2ccc(C)c(Cl)c2)c1,0,0.40679762,5516 -77263,CCNC(=O)COc1cc(C)c(Br)c(C)c1,0,0.2794976,10998 -77277,COC(=O)c1sccc1NC(=O)Nc1cc(C)ccc1C,0,0.4056019,5553 -77284,O=C(Nc1ccc(F)cc1F)NC1CC1,0,0.21163817,15546 -77299,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCc1ccco1,0,0.08977982,23348 -77301,O=C(NCCc1ccccc1)c1n[nH]c2ccccc12,0,0.27574962,11220 -77312,COc1ccc(Cl)cc1N(C(C)C(=O)O)S(C)(=O)=O,0,0.2523774,12623 -77329,CCCN(CCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.50886947,3155 -77330,CCCCOC(=O)c1cc(=O)[nH]c2ccc(C)cc12,0,0.21297657,15452 -77343,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,0,0.13286988,21316 -77363,O=S(=O)(c1ccc(Cl)cc1)n1cccn1,0,0.3399702,7877 -77374,COc1ccc(NC(=O)NN2CCOCC2)cc1OC,0,0.1326329,21326 -77383,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.2002623,16459 -77391,C=CCn1c(-c2ccccc2F)n[nH]c1=S,0,0.1907975,17213 -77408,CCS(=O)(=O)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.16164505,19409 -77444,CCNC(=O)N1c2ccccc2Sc2ccccc21,0,0.30770224,9407 -77460,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1,0,0.49267593,3468 -77477,CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)c1,0,0.30675307,9457 -77478,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(O)cc1,0,0.3456097,7651 -77481,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,0,0.115052894,22325 -77547,O=C(O)/C=C/C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.26185325,12043 -77550,COc1ccc(NC(=S)Nc2ccccc2OC)c(OC)c1,0,0.39025652,6036 -77560,COc1ccc(NC(=S)N2CCN(Cc3cccc(F)c3)CC2)c(OC)c1,0,0.08471542,23509 -77571,COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.6257684,1435 -77580,CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.6566888,1132 -77610,CCC(C(=O)Nc1ccsc1C(=O)OC)c1ccccc1,0,0.26530626,11828 -77619,CCc1nc2ccccc2n1Cc1ccccc1F,0,0.40428275,5594 -77639,CCOC(=O)c1cc(NC(=O)Nc2ccccc2Cl)c(C)nc1C,0,0.48586804,3588 -77664,CN(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.12787859,21613 -77668,CCOC(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl,0,0.40060848,5720 -77675,COc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.093742654,23218 -77698,Cc1ccccc1CNC(=O)CCc1ccccc1,0,0.1942284,16916 -77700,Cc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1,0,0.3139316,9099 -77713,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1,0,0.2562321,12396 -77715,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.21852586,15053 -77728,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,0,0.18904813,17339 -77735,CCn1cc(Br)c(C(=O)Nc2nccs2)n1,0,0.36842996,6790 -77752,COc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)cc1OC,0,0.57187533,2063 -77757,COCc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N,1,0.32020238,8753 -77846,Cc1ccccc1OC(C)C(=O)NCc1cccnc1,0,0.15239494,20053 -77861,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12,0,0.34446168,7704 -77869,CC(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.32191384,8681 -77870,Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)nc1,0,0.2705213,11537 -77875,COc1ccc(Cc2nc(-c3ccccn3)no2)cc1OC,0,0.30149332,9753 -77885,CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21,0,0.8052945,270 -77897,CSc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,1,0.29654735,10040 -77936,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(F)cc4)CC3)cc21,0,0.10410172,22819 -77940,COc1cc(C(=O)NC(=S)N(C)Cc2ccccc2)cc(OC)c1OC,0,0.4793182,3724 -77952,CC1CN(C(=S)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.30229697,9703 -77963,CC12CCC(C(=O)Nc3cc(F)ccc3F)(CC1=O)C2(C)C,0,0.14350913,20656 -77988,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-],0,0.4317025,4851 -78047,FC(F)(F)c1cccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1,0,0.36799222,6809 -78060,O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.4444628,4519 -78080,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,0,0.18647008,17530 -78085,CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21,0,0.3702826,6720 -78100,COc1cc(NC(=S)N2CCCC(CO)C2)cc(OC)c1,0,0.265924,11795 -78103,COC(=O)C1CCN(C(=O)Cc2c(OC)ccc3cc(Br)ccc23)CC1,0,0.27898955,11026 -78106,COc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1,0,0.38039136,6354 -78110,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4C)cc3)CC2)cc1,0,0.31097257,9251 -78120,Cc1ccccc1Cn1ccc(NC(=O)c2nn3cccnc3c2Cl)n1,0,0.49377725,3442 -78156,Cn1nnnc1SCC(=O)C(C)(C)C,0,0.15137576,20125 -78164,Cc1ccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)cc1,0,0.3826683,6282 -78174,O=C(CN1CCCCC1)Nc1ccc(Br)cc1[N+](=O)[O-],0,0.14052351,20837 -78178,CC1(C)C(=O)OC(/C=C\c2ccccc2)C(C)(C)C1=O,0,0.58757967,1870 -78210,COC(=O)Cc1ccc(NC(=S)NC(C)(C)C)cc1,0,0.2749565,11264 -78219,CCOC(=O)c1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1,0,0.1476433,20383 -78222,C=CCNC(=O)C1CCC(C(=O)NCC=C)CC1,0,0.25764394,12324 -78224,COC(=O)CCC(=O)NC(=S)Nc1ccccc1F,0,0.26035774,12123 -78229,Cc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1,0,0.30799156,9391 -78231,CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1,0,0.1227632,21908 -78246,CC(C)(C)CC(C)(C)NC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.1962059,16765 -78275,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1,0,0.1851167,17640 -78276,CCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1,0,0.1637871,19249 -78286,CCN1C(=O)c2ccc(C(=O)Nc3ncc(C)s3)cc2C1=O,0,0.2955128,10084 -78291,CC(=O)Nc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1,0,0.19597416,16788 -78295,Cc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-],0,0.23631485,13749 -78304,COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1F,0,0.3087984,9351 -78308,CCN(C(=S)Nc1cccnc1)c1ccccc1,0,0.2557617,12419 -78322,Cn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O,0,0.49388307,3439 -78324,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21,0,0.11323786,22412 -78362,CCC(C)NC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.26158965,12056 -78363,CS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.2076724,15844 -78369,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.22809723,14359 -78417,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.05048582,24108 -78435,COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1,0,0.1719825,18624 -78437,Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1C,0,0.23492222,13851 -78439,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1,0,0.3460223,7633 -78447,COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC,0,0.7222269,665 -78456,CC1CCCN(C(=S)NC2CCCC2)C1,0,0.1685853,18868 -78466,Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2ccccn2)c(C)c1,0,0.26073804,12100 -78473,O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1,0,0.24827163,12928 -78482,CCc1cccc(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1,0,0.27262768,11388 -78483,CCN(CC)c1nc(Oc2ccc(C(=O)OC)cc2)nc(N2CCOCC2)n1,0,0.30636856,9472 -78492,CC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1,0,0.19539379,16832 -78500,Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1,0,0.5358609,2636 -78506,CN(CCC#N)C(=O)COc1ccc(Br)cc1Cl,0,0.21534044,15271 -78510,COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1,0,0.4524013,4345 -78530,CCC(NC(=O)CCc1ccccc1)c1ccccc1,0,0.35952893,7120 -78533,COCc1cccc(NC(=O)CCc2ccccc2)c1,0,0.23679616,13717 -78539,O=C(Nc1cccc(C(=O)O)c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.22101933,14896 -78572,COc1ccc(CNC(=O)C(C)Sc2ccc(C)cc2)cc1,0,0.2624337,12005 -78583,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccccc3)S2)cc1,0,0.7024969,775 -78588,CC1CCc2c(C(=O)NCc3ccco3)csc2C1,0,0.26594567,11793 -78591,COc1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1OC,0,0.4543885,4301 -78639,Cc1cc(C)c(NC(=O)CS)c(Cl)c1,0,0.31673,8966 -78659,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1,0,0.17778824,18198 -78666,COc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1,0,0.37311032,6608 -78680,COc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.51713324,2988 -78681,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1,0,0.17283612,18566 -78693,O=C1CC(NC(=O)C(F)(F)F)=NN1c1ccccc1,0,0.31368202,9116 -78694,Cc1cc2ncn(CC3CC3(Cl)Cl)c2cc1C,0,0.22257622,14786 -78720,CC(=O)Oc1ccc(-c2cccc(C(=O)N(C)c3ccc(O)cc3)c2)cc1,0,0.5258564,2818 -78722,O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.21346731,15419 -78758,Cc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1,0,0.20214613,16290 -78774,COc1cc(NC(=O)COc2ccccc2Cl)ccc1NC(=O)C(C)C,0,0.19917926,16547 -78775,CCOC(=O)c1ccc(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1,0,0.24953488,12830 -78866,O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1ccccc1,0,0.23975526,13530 -78871,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)Nn3cnnc3)c2c1,0,0.564316,2173 -78903,Cc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[nH]c2=S)cc1,0,0.28133747,10887 -78918,COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1,0,0.53462124,2657 -78928,COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.08687669,23441 -78929,CN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1,0,0.26672214,11744 -78971,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCCO1,0,0.07788557,23700 -78984,O=C(Nc1ccc(Br)cc1)C1OCCc2ccccc21,0,0.39810562,5786 -78985,Cc1nc2ccccc2nc1OCc1ccc([N+](=O)[O-])cc1,0,0.33834514,7937 -79024,COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)C(C)C,0,0.21995494,14964 -79035,CCOC(=O)c1c[nH]c2c(C)ccc(Cl)c2c1=O,0,0.41084546,5404 -79056,Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.45081303,4381 -79075,O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12,0,0.40868008,5470 -79096,C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1,0,0.2947774,10121 -79111,CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.2800615,10972 -79155,CC(C)(C)OC(=O)NNC(=O)Nc1ccccc1C(F)(F)F,0,0.20859602,15774 -79169,Cc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,0,0.18499856,17649 -79190,Cc1ccc(N/C=C/C(=O)c2cccs2)cc1C,0,0.5282107,2772 -79194,Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)cc1,0,0.29470283,10126 -79207,CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCCO1,0,0.1872339,17465 -79217,O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1,0,0.27664018,11164 -79222,Cc1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.2642484,11890 -79228,Cc1nnc(NC(=O)CCSc2ccc(Cl)cc2)s1,0,0.18274073,17820 -79244,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCCC1,0,0.21245404,15488 -79268,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)cc1,0,0.12673333,21677 -79295,CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1,0,0.4004175,5730 -79302,CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=S,0,0.17813095,18156 -79308,CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(Br)o1,0,0.14390643,20623 -79322,Cc1ccccc1C1CC(c2cccs2)Nc2nnnn21,0,0.18807364,17398 -79343,C=CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O,0,0.185892,17569 -79352,CC(C)(C)CC(C)(C)N=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,0,0.35222077,7378 -79392,COc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C,0,0.12176757,21962 -79407,O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1C(F)(F)F,0,0.24643825,13061 -79410,N=C1C(c2ccccc2)=C(O)CN1CCO,0,0.17989644,18021 -79417,CCC(C)NCCCOc1ccc(C)cc1OC,0,0.16345887,19266 -79422,CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccccc1C,0,0.2660007,11787 -79431,O=C(NCc1nc(-c2ccccc2)no1)Nc1ccc(F)cc1,0,0.08021654,23649 -79433,CCOC(=O)CNc1nc2ccccc2n2c(C)nnc12,0,0.27101108,11503 -79439,Cc1cc(OCC(=O)NC(C)c2ccccc2)ccc1[N+](=O)[O-],0,0.28150865,10878 -79440,Cc1ccc(CNC(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.18977848,17284 -79441,O=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.4434195,4541 -79461,CCOc1ccccc1NC(=O)CNC(=O)Cc1ccccc1,0,0.22292393,14757 -79481,CC(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1,0,0.2097868,15701 -79483,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.28483617,10679 -79500,COc1cc(NC(=S)NC(=O)c2ccco2)ccc1NC(=O)C(C)C,0,0.15670007,19750 -79502,Nc1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.4584307,4203 -79534,COc1cc(OC)cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1,0,0.3927367,5964 -79542,CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1,0,0.20237462,16275 -79559,NC(=O)Cn1nc([N+](=O)[O-])nc1Oc1ccc(Br)cc1,0,0.1536664,19960 -79605,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,0,0.32977933,8336 -79627,CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1,0,0.29359365,10187 -79628,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.15812728,19656 -79642,COc1ccc(CCNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1OC,0,0.4477664,4453 -79660,CC(=O)Nc1cccc(OCc2ccc(F)cc2)c1,0,0.18950711,17302 -79669,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.3984082,5778 -79675,CC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O,0,0.20682234,15910 -79681,COC(=O)c1ccccc1OCCOCCOc1cccc2ccc(C)nc12,0,0.46740937,3994 -79708,COc1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.124700435,21802 -79741,CCOC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.20627885,15954 -79754,Fc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(F)c1,0,0.08059507,23638 -79755,COc1ccc(NC(=S)NCc2cccs2)cc1OC,0,0.26597527,11791 -79760,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1,0,0.32915744,8355 -79762,COc1ccc(NC(=O)Nc2ccccc2F)c(C)c1,0,0.21881217,15043 -79772,O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1,0,0.11904208,22120 -79776,CCOc1ccc(NC(=O)NCc2ccco2)cc1,0,0.2833256,10767 -79788,CNC(=O)NC(=O)CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1,0,0.17495503,18417 -79799,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCO2,0,0.35110506,7422 -79804,COc1ccc(Cl)cc1NC(=O)Nc1ccccc1SC,0,0.33365735,8161 -79812,CCOc1ccc(-c2cn3ccccc3n2)cc1,0,0.37896124,6400 -79821,NS(=O)(=O)c1ccc(N=Nc2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1,0,0.3049291,9555 -79824,Cc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1,0,0.35737008,7174 -79842,Cn1c(=O)c2c(nc(NNC(=O)C(F)(F)F)n2C)n(C)c1=O,0,0.19839975,16594 -79854,CCOC(=O)c1cnc2c([N+](=O)[O-])cnn2c1C,0,0.31862646,8845 -79863,Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(F)cc1,0,0.27388462,11316 -79870,CCNC(=S)N1CCCCC1CO,0,0.42706972,4965 -79874,CCC1CCC(NC(=O)Nc2cccc(OC)c2)CC1,0,0.24839503,12916 -79882,COc1ccc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)c([N+](=O)[O-])c1,0,0.41409913,5309 -79912,O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1,0,0.399348,5754 -79919,Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O,0,0.50001764,3321 -79959,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)cc2)cc1,0,0.3507304,7435 -79990,Clc1cccc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1,0,0.437681,4678 -80004,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.07658392,23732 -80005,Cc1cccc(NC(=O)c2n[nH]c([N+](=O)[O-])c2Br)c1C,0,0.3902211,6040 -80028,COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)o2)c1,0,0.11542753,22308 -80033,C=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2,0,0.43070403,4877 -80036,CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.15422262,19920 -80062,COc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.34622636,7625 -80066,CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccccc1,0,0.0735923,23814 -80074,CC(C)OP(=O)(OC(C)C)/C(Cl)=C/Nc1ccc([N+](=O)[O-])cc1,0,0.4134104,5327 -80081,CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.2510879,12716 -80085,Cc1c(N=Nc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.44171214,4591 -80091,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.20583475,15982 -80102,COc1ccc(Cc2nnc(NC(C)=O)s2)cc1,0,0.23538248,13812 -80107,CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,0,0.3865044,6162 -80110,CCc1cc2ccc(C)cc2[nH]c1=S,0,0.40703687,5508 -80120,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.097832546,23053 -80135,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1,0,0.11817539,22168 -80136,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c1,0,0.23154895,14096 -80137,COc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.3762028,6506 -80155,CCOC(=O)C(C)/C(C)=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,0,0.24187645,13390 -80157,CCN(CC)C(=S)NCCc1ccccc1,0,0.30229965,9702 -80172,Cc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.29109526,10334 -80176,Cc1nc2c(N=Nc3ccccc3F)c(N)nn2c(N)c1C#N,0,0.58904123,1856 -80187,CSc1ccccc1NC(=O)Nc1ccccc1Cl,0,0.36130592,7049 -80193,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1,0,0.607949,1634 -80209,CC(C)(C)c1cc(NC(=O)Nc2ccccc2Cl)no1,0,0.24535991,13136 -80222,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)CC1,0,0.19142376,17168 -80228,CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,0,0.42976174,4902 -80236,Cc1cccnc1NC(=O)Cn1nc([N+](=O)[O-])cc1C,0,0.26104602,12082 -80249,COc1ccccc1NC(=O)N1CCCC1,0,0.19921619,16542 -80250,CCCCNC(=O)N1CCN(c2ccccc2OC)CC1,0,0.2338912,13908 -80253,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.32797143,8410 -80265,CN1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.16746509,18957 -80266,CC(C)c1ccc(NC(=S)NNC(=O)c2cccnc2)cc1,0,0.33203447,8220 -80272,CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.14553943,20515 -80280,COC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.24528919,13141 -80287,COC(=O)c1ccc(OC(=O)CS(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.40919992,5458 -80291,Cc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl,0,0.41591898,5251 -80299,CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.4543891,4300 -80307,COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1,0,0.47131434,3900 -80310,Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(F)cc1,0,0.20206077,16301 -80316,CCC1Oc2ccccc2N(CC(=O)NCc2ccco2)C1=O,0,0.19392025,16948 -80319,CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.17812523,18157 -80328,CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccccc3)CC2)C1c1ccccc1,0,0.5002245,3317 -80333,O=C(COc1cccc([N+](=O)[O-])c1)N/N=C/c1ccco1,0,0.2906246,10355 -80350,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1,0,0.55758286,2278 -80366,Cc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.23518571,13830 -80383,CN(C)c1ccc(C(=S)NC2CCCCC2)cc1,0,0.32314596,8632 -80387,Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl,0,0.22494417,14586 -80395,CCOC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,0,0.3013982,9763 -80399,CCc1c(C)sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O,0,0.17360887,18507 -80412,Cc1ccc2oc(=O)n(CCOc3ccccc3)c2c1,0,0.3191733,8815 -80431,COc1ccccc1CC(=O)NC1CCCc2ccccc21,0,0.3067762,9454 -80451,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)c1csnn1)c1ccccc1F,0,0.15806006,19663 -80474,Cc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.37824064,6433 -80497,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O,0,0.20375043,16155 -80524,O=C(O)CCCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.056182656,24067 -80544,COc1ccc(-c2csc3ncn(-c4ccccc4)c(=O)c23)cc1OC,0,0.73564655,603 -80554,C#CC(CC)(CC)NC(=O)NC1CCCCC1,0,0.2713037,11485 -80572,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.37459618,6560 -80575,Cc1cc2ncn(CS(C)(=O)=O)c2cc1C,0,0.30552766,9523 -80588,NS(=O)(=O)c1ccc(NC(=S)NCc2cccs2)cc1,0,0.32190353,8684 -80594,c1ccc2sc(N3CCNCC3)nc2c1,0,0.38016203,6361 -80599,Nc1ccc(N2CCOCC2)cc1C(F)(F)F,0,0.14744498,20395 -80652,CCOC(=O)CNC(=O)N1c2ccccc2Sc2ccccc21,0,0.2830508,10781 -80658,CCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,1,0.47095823,3908 -80659,O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl,0,0.19042026,17244 -80665,CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2,0,0.28456607,10697 -80673,C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1,0,0.39438024,5910 -80709,CCCCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.17633505,18313 -80717,CCNC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,0,0.18138829,17921 -80736,CC1CCCCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.518609,2951 -80737,C/C(CC(C)(C)c1ccccc1)=N\NS(=O)(=O)c1ccccc1,0,0.20784083,15832 -80744,COc1cccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.2685648,11633 -80751,CCCCn1c(-c2sccc2C)n[nH]c1=S,0,0.299524,9871 -80785,Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C,0,0.4045112,5588 -80802,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.24828081,12927 -80806,CCC(CC)NC(=O)Nc1ccc(C)cc1,0,0.26358733,11943 -80818,COc1cccc(C(C)NC(=O)Nc2ccccc2Cl)c1,0,0.29609126,10059 -80823,CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1C,0,0.47136906,3897 -80824,COc1cc(C=O)cc(Br)c1OCC(N)=O,0,0.24859387,12900 -80827,Cc1cc(N2CCCC2)ccc1/C=C1\NC(=S)N(C)C1=O,0,0.6043035,1678 -80839,Cc1cccc(C)c1OCC(=O)Nc1cccc(C(=O)O)c1,0,0.108463466,22631 -80852,Cn1c(=O)c2c(=O)cc(NNC(=O)CC#N)[nH]c2n(C)c1=O,0,0.35387146,7312 -80858,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCn1ccnc1,0,0.278864,11034 -80875,FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1,0,0.18661717,17525 -80882,Cc1nc([N+](=O)[O-])cn1Cc1cccc([N+](=O)[O-])c1,0,0.37675026,6485 -80888,COC(=O)C(CC(C)C)NC(=O)c1cccs1,0,0.191219,17186 -80897,COc1ccccc1NC(=O)Nc1ccccc1Br,0,0.3335083,8168 -80909,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1ccccn1,0,0.20292713,16231 -80913,Cc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)no1,0,0.119591706,22086 -80933,CC(=O)c1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,0,0.34172666,7805 -80947,O=c1[nH]c(N/N=C\c2ccc(F)cc2)nc2ccccc12,0,0.7072769,745 -80960,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1,0,0.12513025,21771 -80964,CC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.25654933,12375 -80976,O=C(Nc1ccc(F)c(Cl)c1)N1CCCC1,0,0.2065446,15928 -80986,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1,0,0.43200466,4843 -80989,CCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11572156,22293 -81001,COc1cccc(C(=O)C2CCCN(C/C=C/c3ccccc3OC)C2)c1,0,0.31548128,9034 -81004,CC(C)CCN1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO,0,0.18195672,17886 -81006,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(C)nc3)C2)c1,0,0.15782495,19678 -81010,COc1ccc(C(=O)C2CCCN(C(=O)c3cccs3)C2)cc1F,0,0.20115486,16385 -81044,CCC(C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.17208046,18617 -81052,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1,0,0.4158633,5253 -81053,COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1,0,0.18160969,17910 -81069,Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1Br,0,0.23535448,13815 -81078,O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.43361795,4787 -81087,Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c1,0,0.5643658,2170 -81107,CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1,0,0.75598073,480 -81109,CC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.2817212,10863 -81138,COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccc(OC)c(OC)c2)no1,0,0.14683747,20427 -81177,Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C,0,0.2771264,11136 -81179,CN(C)c1cccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1,0,0.30161804,9746 -81186,CCN1CC(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)CC1=O,0,0.5949981,1784 -81241,COc1ccccc1C(=O)C1CCCN(Cc2cccc3nccnc23)C1,0,0.29902184,9897 -81293,COc1cc(NC(=S)NNC(=O)C(C)(C)O)cc(OC)c1,0,0.25627413,12393 -81305,COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.3018254,9735 -81318,OCCC1CN(Cc2ccon2)CCN1Cc1ccc(F)c(F)c1,0,0.10770492,22666 -81337,C=CCNC(=S)NC(=O)c1oc2ccccc2c1C,0,0.25232813,12627 -81339,Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.46759096,3990 -81362,Cc1ccccc1CC(=O)c1ccc(O)c(C)c1O,0,0.5093496,3149 -81374,CCn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.3806737,6339 -81391,O=C(CSCc1ccc(C(=O)O)cc1)Nc1ccccc1,0,0.06431727,23970 -81400,Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.37322378,6599 -81435,O=C1CCCN1CCCNC(=S)Nc1ccc(Br)cc1Cl,0,0.25967735,12167 -81438,Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCC(=O)O)C2=O)cc1,0,0.45564264,4272 -81450,Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1,0,0.121487096,21979 -81457,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,0,0.49048564,3505 -81477,COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc1ccc(O)cc1,0,0.5887679,1858 -81493,COc1ccccc1OCCCC(=O)NC(C)c1ccccc1,0,0.28022552,10959 -81505,COCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O,0,0.15510732,19867 -81524,COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1,0,0.6596501,1108 -81539,CCc1ccc(N2C(=O)CN(CC(=O)OC)C2=S)cc1,0,0.1153504,22312 -81543,Cc1ccsc1C(=O)C1CCCN(Cc2cnn(C)c2)C1,0,0.16583844,19082 -81568,FC(F)(F)c1cccc(Cc2noc(CN3CCCC3)n2)c1,0,0.07922944,23678 -81592,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2ccccn2)c1,0,0.1871489,17475 -81618,C=C(C)CN(CC)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.14486401,20556 -81625,COc1ccccc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1,0,0.2709793,11506 -81640,CCOC(=O)C1(Cc2cccc(F)c2)CCN(CC(O)CO)CC1,0,0.18761668,17430 -81657,COc1ccc(F)c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1,0,0.36951524,6749 -81663,CC(C)CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO,0,0.22166358,14842 -81666,COc1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1OC,0,0.16149579,19428 -81689,CCN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.31529844,9039 -81706,COCCN1CCN(Cc2nc(Cc3ccc(OC)c(OC)c3)no2)CC1,0,0.07192185,23852 -81752,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCC1=CCCCC1,0,0.16577575,19087 -81777,COc1c(C)cc(C(=O)C2CCCN(C(=O)/C=C/c3ccccn3)C2)cc1C,0,0.46539143,4053 -81814,CSc1cccc(CN2CCN(CCC(C)C)C(CCO)C2)c1,0,0.16406237,19229 -81898,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccccc2C)C1,0,0.30898842,9339 -81903,Cc1ccn2c(CNCCn3nc(C)cc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.4244125,5023 -81920,CC(C)=CCN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO,0,0.1893979,17307 -81934,CCOc1ccccc1CN1CCN(CC2=Cc3cc(OC)ccc3OC2)CC1CCO,0,0.4333376,4795 -81978,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N3CCC[C@@]123,0,0.2269862,14448 -81986,COc1ccc(C(=O)C2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1F,0,0.25145665,12693 -81993,Cc1cc(C)n(CC(C)NC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.1720061,18623 -82006,COc1c(C)cc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1C,0,0.08912302,23374 -82012,CCOC(=O)C1(Cc2ccccc2)CCCN(C2CCN(C(C)=O)CC2)C1,0,0.18822317,17390 -82046,Cc1nc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cs1,0,0.28229085,10822 -82062,COc1ccc(-c2[nH]ncc2CN2CCCC(C(=O)c3ccc(OC)cc3OC)C2)cc1,0,0.4143182,5301 -82080,OCCC1CN(Cc2ccn[nH]2)CCN1Cc1ccc(F)c(F)c1,0,0.12368442,21860 -82088,CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1,0,0.17379221,18494 -82122,COCCN1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1,0,0.4702954,3919 -82128,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CSC)CC2,0,0.15777859,19682 -82129,Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3F)no2)CC1,0,0.11864758,22141 -82181,CC(C)n1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,0,0.313003,9153 -82202,CC(C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1CCO,0,0.18636861,17535 -82203,CC(C)N1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.091728896,23290 -82268,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccnn2C)C1,0,0.23373914,13925 -82291,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1csc(C)n1,0,0.22178358,14834 -82297,CC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.13366261,21275 -82326,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)=NN1,0,0.12581377,21731 -82354,Cc1nn(C)cc1CN1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1,0,0.40118277,5697 -82362,Cc1cccc(N2CCN(Cc3nc(-c4ccccc4Cl)oc3C)CC2)n1,0,0.39875722,5767 -82394,CCn1ccnc1CNCc1ccc(OCC(O)CN(C)Cc2ccccc2)cc1,0,0.5232417,2864 -82407,CC(C)(CO)CNC(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.11677625,22245 -82409,OCC1(CCc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1,0,0.35050088,7446 -82419,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)c(OC)c1,0,0.123231694,21885 -82443,CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.23348151,13946 -82450,OCC1(CCCc2ccccc2)CCN(Cc2cc(F)ccc2F)CC1,0,0.34441268,7709 -82456,Cc1ccccc1CC1(CO)CCCN(Cc2ccc3c(c2)OCCO3)C1,0,0.4007157,5717 -82463,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCOc1cccnc1,0,0.1342185,21240 -82479,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2sc(C)nc2C)CC1,0,0.28283778,10793 -82548,COc1ccc(F)cc1C(=O)C1CCCN(Cc2c[nH]c3ccccc23)C1,0,0.3924788,5973 -82561,OCCC1CN(Cc2ccc(C(F)(F)F)cc2)CCN1Cc1ccccc1,0,0.23340943,13949 -82587,COCCN(C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1)C(C)C,0,0.13146593,21393 -82614,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCC(=O)N(C)C)C1,0,0.2044325,16092 -82620,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.27463385,11280 -82630,CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.21924935,15006 -82636,OCC1(Cc2ccc(Cl)cc2)CCN(CC2CC=CCC2)CC1,0,0.21391329,15381 -82638,OCC1(Cc2cccc(Cl)c2)CCCN(Cc2cnn(-c3ccccc3)c2)C1,0,0.524235,2845 -82645,CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2ccc(OC)c(F)c2)C1,0,0.25105435,12721 -82670,CC(C)N(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.4266694,4977 -82680,CSc1ncc(CN2CCN(CC=C(C)C)C(CCO)C2)cn1,0,0.19760983,16658 -82697,O=C(CCc1nnc(-c2ccccc2)o1)NCc1cc(F)ccc1F,0,0.08459947,23515 -82772,COCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,0,0.22848621,14327 -82877,Cc1ccc(CN2CCN(CC(C)C)C(CCO)C2)s1,0,0.16532001,19121 -82880,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc4nccnc34)C2)cc1C,0,0.37810022,6437 -82887,COc1ccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)c(C)c1,0,0.22514908,14568 -82932,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.16713472,18979 -82963,CC(C)N(C)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.19550239,16827 -82974,Cc1cc(-c2nnc(CCC(=O)NC(C)c3ccc(F)cc3)o2)no1,0,0.20539175,16017 -82988,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.128911,21543 -82991,COc1cccc(CC2(CO)CCN(Cc3cnc(-c4cccc(C)c4)nc3)CC2)c1,0,0.4721029,3873 -83036,CCN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.13536394,21170 -83113,CCOc1ccccc1CN1CCN(CCCn2cccn2)CC1CCO,0,0.17757604,18222 -83121,OCC1(CCc2ccccc2)CCN(Cc2c(F)ccc(F)c2F)CC1,0,0.27120775,11492 -83122,CCOc1ccccc1CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.19526538,16840 -83133,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)cc3)N3CCC[C@@]23C1=O,0,0.44432402,4524 -83151,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc1,0,0.19518244,16851 -83188,COCCN(C)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.22660096,14481 -83210,CCOc1cc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)ccc1OC,0,0.27294758,11372 -83249,COc1cccc(CN2CCN(Cc3cccn3-c3cccnc3)CC2CCO)c1,0,0.2815165,10877 -83259,O=C(CCc1cnccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.27771577,11099 -83266,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c1,0,0.3251623,8547 -83288,COCc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)o1,0,0.32655036,8476 -83289,CC(=O)c1cccc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)c1,0,0.15380722,19950 -83298,Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccccc2Cl)C1,0,0.26214397,12026 -83311,CCC1C(=O)NCCN1C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.13791092,20990 -83342,CC(=O)NCCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.10679057,22700 -83355,COc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1C,0,0.51645774,3001 -83386,COc1ccc(-c2nc(CN(C)C(C)c3ccon3)c(C)o2)c(C)c1C,0,0.35136503,7412 -83404,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCc1cccc(F)c1,0,0.1491371,20286 -83422,CCN(CC)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.14424579,20596 -83452,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.14284845,20699 -83453,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)nc(C)n1,0,0.30811882,9385 -83456,COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.24097171,13450 -83463,COc1cccc(C(=O)C2CCCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1,0,0.24264348,13327 -83509,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2ccc(OCCO)cc2)C1,0,0.2566264,12371 -83515,COc1cccc(CNC(=O)CCC2CCCN(Cc3ccc(OC(F)F)cc3)C2)c1,0,0.24737944,13002 -83561,CCc1ccc(CNC(=O)CCc2nnc(CCc3ccc(OC)cc3)o2)nc1,0,0.22672786,14467 -83562,Cc1nn(C)cc1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.37595078,6518 -83653,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.17877541,18109 -83658,Cc1ncc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)s1,0,0.10386927,22829 -83708,C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.14785567,20375 -83727,O=C(NC1CCc2ccccc21)c1cc(COc2c(F)cccc2F)on1,0,0.4524342,4344 -83773,CC(C)CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1CCO,0,0.23509677,13834 -83854,CCC(=O)NC(c1ccc(OC)cc1)c1cc(Cl)c2cccnc2c1O,1,0.89739853,63 -83878,C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,0,0.56823367,2123 -83882,COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)NCC(=O)O)cc1,0,0.3177196,8908 -83887,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN(CC)CC)cc1,0,0.376116,6510 -83919,O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1,0,0.20578077,15988 -83920,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(C)C)S(=O)(=O)c1ccc(C)cc1,0,0.48522186,3604 -83924,O=c1c(C=NCCCO)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1,0,0.48753074,3565 -83955,CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1,0,0.21442193,15349 -83966,CC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.16225484,19360 -83976,COc1ccc(Cl)cc1N(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.44388264,4534 -84054,CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(N)n1,0,0.19728431,16689 -84061,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccccc1O,1,0.5928895,1806 -84062,O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Nc1ccccc1,0,0.48502308,3609 -84070,CCN(CC)NC(=O)Nc1ccccc1,0,0.27709448,11137 -84090,CCc1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,0,0.52680683,2799 -84097,N#CCCn1c(=O)n(CCC#N)c2ccccc21,0,0.20644233,15938 -84100,C=CCOc1ccc(/C=N/NC(C)=O)cc1OCC,0,0.39463633,5899 -84150,COc1cc(SC)ccc1C(=O)Nc1ccc(Cl)cn1,0,0.51464635,3042 -84153,Cc1ccn2cc(-c3ccc(Br)cc3)nc2c1,0,0.55927265,2250 -84167,CCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,0,0.23614986,13762 -84180,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.15565905,19828 -84193,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1,0,0.19360398,16982 -84196,CSc1nc(-c2ccccc2)c(C#N)c(=O)n1C,0,0.5726627,2049 -84205,Cc1cc2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12,0,0.091311656,23304 -84207,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCc1ccccc1,0,0.24713348,13019 -84231,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1C,0,0.30726457,9429 -84258,Cc1cc(C)cc(NC(=O)CSc2ccccc2)c1,0,0.2545654,12487 -84279,COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,0,0.31931263,8805 -84291,COc1cccc(C(=O)NNC(=O)C(=O)N2CCCCC2)c1,0,0.20254393,16260 -84298,Cc1cc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)no1,0,0.15470408,19893 -84306,O=C(CCc1ccccc1)NNC(=O)Nc1ccccc1,0,0.26889974,11620 -84323,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.31054628,9268 -84342,CC1CCCN(C(=S)SCC(=O)c2cc(Br)cc(Br)c2O)C1,0,0.33228624,8214 -84355,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.31145418,9231 -84361,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1,0,0.5003363,3312 -84365,CCN(CC)c1ccc(C=Nc2ccc(C)cc2C)c(O)c1,0,0.79827,304 -84377,Cc1c(C=O)c2ccccc2n1CC(=O)O,0,0.3253118,8539 -84391,CN1CCN(C(=O)CCC(=O)O)CC1,0,0.10560933,22748 -84410,O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S,0,0.35815594,7155 -84413,CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.28209206,10835 -84419,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(N)=O)cc1,0,0.23832516,13628 -84449,CC(C)Cn1c(S(=O)(=O)O)nc2ccccc21,0,0.27646673,11173 -84457,O=C(c1c[nH]c2ccccc2c1=O)N1CCCCCC1,0,0.22911571,14273 -84470,CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.21190846,15524 -84472,CCn1nc(C)c(CCC(=O)O)c1C,0,0.102677874,22874 -84486,CCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cc(C)on1,0,0.118981704,22122 -84538,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.27592462,11201 -84548,CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O,1,0.7490475,520 -84608,CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.059086315,24040 -84609,CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1,0,0.36649808,6869 -84618,COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.32725695,8446 -84627,O=C(O)Cn1nnnc1SCC(=O)Nc1ccccc1F,0,0.06264807,23995 -84629,CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2ccccc21,0,0.7329899,617 -84630,CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.31725928,8935 -84631,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.21005477,15669 -84645,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.17781395,18195 -84664,Cc1nc(SCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,0,0.18450546,17688 -84709,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccnc1C,0,0.36817124,6796 -84717,CC1CCCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14519027,20538 -84723,CC(C)COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.18361564,17757 -84739,COc1ccc(OC)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1,0,0.4661658,4038 -84741,CCC(CC)c1nc2ccccc2c(=O)[nH]1,0,0.28744802,10523 -84744,CNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.49360403,3447 -84755,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.1649188,19160 -84768,COc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.10854386,22627 -84772,Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.20205341,16302 -84795,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,0,0.33532992,8082 -84801,Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(Br)cc2)n1,0,0.5676666,2130 -84803,O=C(O)c1sc2cccc(Cl)c2c1Cl,0,0.25097147,12728 -84805,CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O,0,0.46786574,3980 -84818,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1,0,0.107669786,22668 -84824,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1,0,0.30861944,9363 -84836,COc1cc(C)ccc1S(=O)(=O)n1nc(C)cc1C,0,0.39681098,5820 -84844,COc1ccc([N+](=O)[O-])cc1N(CC1CO1)S(=O)(=O)c1ccc(C)cc1,0,0.49853694,3351 -84879,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCC(=O)O)cc2)cc1,1,0.13004996,21469 -84886,Cc1cc(C)n2ncc(C(=O)O)c2n1,0,0.16709816,18982 -84890,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1,0,0.15111057,20148 -84901,CCc1c(C)nc(SCC(=O)N2CCCCC2CC)[nH]c1=O,0,0.08313254,23570 -84906,Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c(C)c1,0,0.23525415,13822 -84937,CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1,0,0.1689869,18839 -84942,Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.27259862,11391 -84951,COc1ccc(CCNC(=O)CSc2nc(O)cc(=O)[nH]2)cc1OC,0,0.070352234,23884 -85000,O=C(Nc1ccccn1)c1csc2c1CCCC2,0,0.29279888,10237 -85002,COC(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1,0,0.6425685,1261 -85003,CCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1,0,0.49966335,3331 -85032,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.33524275,8087 -85044,O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl,0,0.63650197,1323 -85045,O=C(O)CCCCCCNC(=O)c1cncc(O)c1,0,0.1562151,19792 -85053,CN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1,0,0.40811762,5479 -85071,COc1ccc2cc(OC)c(C(=O)N3CCOCC3)cc2c1,0,0.28632572,10588 -85080,O=C(NCc1cccnc1)c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.4134567,5326 -85081,Cc1cc(C)nc(N(C#N)Cc2ccccc2C)n1,0,0.5422907,2529 -85084,CCOc1cc(/C=N/NC(=O)c2ccc(=O)n(C)c2)ccc1O,0,0.36849627,6787 -85116,CCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.29104912,10337 -85117,COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1cccc(Cl)c1,0,0.44032916,4616 -85127,CCCCCCCCCCOC(=O)NC1CCS(=O)(=O)C1,0,0.2875508,10516 -85130,Cc1cccc(C(=O)NC2=NCCS2)c1,1,0.2989153,9904 -85150,COc1ccc(N/C(N)=N/c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1,1,0.21617053,15204 -85159,COc1ccc(/C=N/NC(=O)C2C3CCCCC32)cc1OC,0,0.27574182,11221 -85178,Cc1nc(N2CCCCC2)c(C#N)c(C)c1[N+](=O)[O-],0,0.62177247,1472 -85184,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.3339241,8146 -85210,NC(=O)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.06540762,23959 -85220,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.6276225,1412 -85230,Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1C,0,0.25943136,12188 -85259,Cc1occc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.7748894,394 -85275,N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCOCC1,0,0.18247941,17845 -85279,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1,0,0.43519562,4748 -85281,O=C(O)CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.092671104,23252 -85290,Cc1ccnc(-n2c(C)cc(C=O)c2C)c1,0,0.5462433,2481 -85311,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1cccs1,0,0.4596033,4184 -85355,CCN1C(=C(C#N)C#N)C=Cc2ccccc21,0,0.24939024,12838 -85363,CC(NC(=O)C(=O)NCC1CCCO1)c1ccccc1,0,0.18949638,17305 -85367,Cc1cc(N=Nc2ccccc2)c(NCC(O)C(O)C(O)CO)cc1C,0,0.45792264,4216 -85374,CCOC(=O)CNc1cccc(C(F)(F)F)c1,0,0.20408347,16121 -85375,Cc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1,0,0.6105867,1598 -85401,COc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1,0,0.2445221,13188 -85429,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC(C)C)cc2)n1C,0,0.23528181,13819 -85436,COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C,0,0.53691226,2617 -85440,CCOC(=O)Cc1csc(NC(=O)/C=C\c2ccccc2Cl)n1,0,0.37345082,6593 -85441,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.18425047,17705 -85449,O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(C(=O)c1ccco1)c1ccccc1F,0,0.27666172,11161 -85452,CC1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1,0,0.280594,10933 -85477,Cc1cccc(NC(=O)Cc2nnc(NC(=O)Nc3ccccc3F)s2)c1,0,0.36381128,6938 -85488,O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.37986067,6368 -85509,CCCc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.20135203,16372 -85515,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.5846937,1908 -85551,O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1O,0,0.35963196,7117 -85552,CCOc1ccc(NC(=O)NNC(=O)c2ccc(CC)s2)cc1,0,0.28764954,10510 -85559,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.6395573,1297 -85584,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1,0,0.26057038,12111 -85585,Cc1cc(C)cc(NC(=O)CN2CCN(CCN=CC3=C(O)CC(c4ccc(Cl)cc4)CC3=O)CC2)c1,0,0.31627637,8989 -85587,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccccc1,0,0.3312466,8264 -85593,COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.31973737,8780 -85598,O=[N+]([O-])c1c(NCCO)cc(N2CCCCC2)c2nonc12,0,0.4296622,4906 -85601,COc1ccc(N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1,0,0.3408984,7837 -85628,CCCCN(CC(=O)NCCOC)C(=O)Cn1nnc2ccccc21,0,0.10551958,22751 -85642,O=C(CSCc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1O,0,0.17854235,18130 -85676,O=Cc1cccn1-c1cccc([N+](=O)[O-])c1,0,0.36548692,6891 -85700,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)cc2)n1,0,0.39789596,5791 -85707,COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1,0,0.5242505,2844 -85719,Cc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1,0,0.29131398,10322 -85720,Nc1ccc(NC(=O)NC2CCCCC2)cc1,0,0.25278774,12592 -85725,COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.40083927,5711 -85731,CCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.31995502,8765 -85736,CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1,0,0.1812502,17930 -85740,Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,0,0.4515936,4366 -85761,CC1CN(C(=O)c2ccccc2Oc2ccccc2)CC(C)O1,0,0.264069,11909 -85773,Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)nc1,0,0.5786223,1981 -85788,CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1,0,0.200094,16473 -85819,CC(=O)Nc1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.27033553,11550 -85823,O=[N+]([O-])c1ccc(N2CCOCC2)cn1,0,0.265286,11830 -85849,Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,0,0.10973539,22579 -85859,COc1ccc(S(=O)(=O)NC(C)C)cc1-n1cnnn1,0,0.21502604,15301 -85866,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1,0,0.32730144,8442 -85889,Cc1ccc(OCCn2c(=O)n(C)c3ccccc32)cc1,0,0.39612913,5842 -85908,CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1-c1ccco1,0,0.1617161,19402 -85937,O=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21,0,0.14600477,20488 -85938,COC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1,0,0.5740564,2029 -85948,COc1c(S(=O)(=O)Nc2cccnc2)ccc(Cl)c1Cl,0,0.4681145,3969 -85949,COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12,0,0.38064262,6342 -85959,COCCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2737172,11328 -85980,CCn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S,0,0.49711323,3384 -86014,Cc1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccs1,0,0.22347772,14713 -86030,Cc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)NC1=O,0,0.5378769,2597 -86078,COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.16445409,19196 -86080,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccncc2)c1,0,0.19233775,17078 -86082,Cc1cc(OCC(=O)Nc2nnc(C3CC3)s2)ccc1[N+](=O)[O-],0,0.27809402,11078 -86083,N#CCSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.34297356,7756 -86111,COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.12882939,21551 -86130,Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)CC2)cc1,0,0.19984812,16500 -86159,Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1,0,0.57714,1996 -86179,Cc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-],0,0.118777625,22132 -86185,CCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1,0,0.25537172,12441 -86192,Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)NCc1ccccc1,0,0.19916445,16549 -86200,O=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1,0,0.36119458,7055 -86245,Cc1ccc(CC2CC(=O)N(C(Cc3ccccc3)C(=O)O)C2=O)cc1,0,0.23093878,14135 -86262,CC(C)CCC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1,0,0.26859,11632 -86270,CCc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC)c(C(=O)O)c2)cc1,0,0.5277483,2781 -86279,Cc1ccc(C2=Nc3ccc(Br)cc3C(c3ccncc3)=NN2)cc1,0,0.7571886,475 -86284,COc1cccc(N2CC(O)=C(c3nc4ccccc4s3)C2=N)c1,1,0.3609482,7071 -86313,COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.25874165,12239 -86338,CC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1,0,0.19205591,17111 -86357,COc1ccc(S(=O)(=O)N2CCC(NC(=O)C(Cc3cccc(OC)c3OC)NC(C)=O)CC2)cc1,0,0.091824576,23283 -86361,CC(=O)NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.39695665,5812 -86370,COc1ccccc1C(=O)NCc1ccccn1,0,0.23950201,13541 -86384,Cc1ccc(C)c2sc(N)nc12,0,0.35006204,7465 -86389,Cc1cc(C)cc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.10597582,22732 -86414,Cc1ccc(SCc2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1,0,0.2673576,11710 -86418,O=C(NCCO)c1cc2cc(Cl)cc(Cl)c2oc1=O,0,0.46743864,3992 -86431,COc1ccc(CCN2C(=O)CC(Cc3ccccc3)C2=O)cc1OC,0,0.29037192,10363 -86461,COCCSc1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)s1,0,0.21411486,15369 -86468,O=C(O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1,0,0.41617656,5248 -86489,CCCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,1,0.65113336,1183 -86492,CCc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1,0,0.15625542,19788 -86498,O=C(COc1ccccc1[N+](=O)[O-])Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.1417707,20760 -86503,CCOC(=O)c1c(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])sc(C)c1C,0,0.18391828,17730 -86538,Cc1ccnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.24869654,12889 -86541,NC(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.0811284,23619 -86550,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.57209903,2058 -86560,CCn1c(O)c(C=NCc2ccccc2)c(=O)[nH]c1=S,0,0.14519855,20536 -86569,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.18408597,17717 -86590,CCOc1cc(C=O)ccc1OCC(=O)N1CCCC1,0,0.24617979,13081 -86596,O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14365815,20648 -86600,Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C,0,0.31823623,8874 -86602,Cc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.1880896,17397 -86611,Cc1cc(N)n(Cc2ccc(Cl)cc2)n1,0,0.26173535,12051 -86614,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.18036081,17993 -86626,Fc1ccc(-n2c(-c3ccc4ccccc4n3)n[nH]c2=S)cc1,0,0.39582416,5852 -86627,COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1,0,0.46058223,4157 -86643,C=Cn1c(C(=O)O)ccc1-c1ccc(OC)cc1,0,0.24790941,12954 -86653,COC(=O)CSc1nc(N)nc(C)c1Cl,0,0.21986924,14968 -86663,Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.14253305,20724 -86669,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1,0,0.07359005,23816 -86678,Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1,0,0.3675651,6827 -86683,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(OC)c(OC)c1,0,0.60842365,1625 -86712,COc1cccc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.10698968,22693 -86717,O=C1CC(N2CCSCC2)C(=O)N1c1ccccc1,0,0.18377385,17739 -86721,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.38186377,6304 -86747,CN(C)c1ccc(NC(=O)CN2CCC(O)(c3ccccc3)CC2)cc1,0,0.20279591,16242 -86764,COC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C,0,0.38544998,6192 -86783,CSc1ccc(C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.12163475,21972 -86788,COCCSc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.16439265,19199 -86792,Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1,0,0.6184113,1519 -86802,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.33579698,8057 -86827,COc1ccc2c(c1)nc(SCC(O)c1ccccc1)n2C,0,0.43454483,4758 -86839,COc1cc(N/N=C/c2ccc(N(C)C)cc2)ncn1,0,0.6646094,1069 -86844,CCOc1ccccc1-n1nnnc1SCC(=O)NCc1ccco1,0,0.22630689,14507 -86867,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1C,0,0.25553685,12429 -86879,Cc1cc(Cl)c2ccc3ccccc3c2n1,0,0.69258493,855 -86909,O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1,0,0.1984084,16593 -86942,CCc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,0,0.36524168,6897 -86961,NC(=O)C1CCN(C(=O)CSc2ncccn2)CC1,0,0.14650834,20449 -86966,COc1ccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(F)cc3)NC(C)=O)CC2)cc1,0,0.08734113,23429 -86986,Nc1ccc(N2CCCCC2)c2nonc12,0,0.17750673,18228 -86999,Cn1nnnc1NCc1ccc(Cl)c(Cl)c1,0,0.17108265,18686 -87010,CCCCCc1ccc(-c2ccc(OCC)cc2)nc1,0,0.31867433,8840 -87019,CCCC(=O)Nc1nc(C)c(C(C)=O)s1,0,0.24315871,13283 -87035,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)c1,0,0.26408648,11908 -87036,COC(=O)c1sc2nc3c(cc2c1N)CCCC3,0,0.571507,2071 -87044,C/C(=N\NC(=O)COc1c(C)cccc1C)c1cccs1,0,0.3567387,7206 -87062,CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.51097083,3123 -87075,CCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.15809457,19661 -87076,CCOC(=O)N1CCN(C(=O)Nc2ccccc2)CC1,0,0.22756545,14402 -87090,O=C(NCCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.11211896,22475 -87100,C=CS(=O)(=O)c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-],0,0.22406356,14664 -87101,CC1CCCN(C(=O)CSc2nc3ncccc3[nH]2)C1,0,0.09207787,23274 -87126,CC(C)N(C(=O)CSc1nnc(CSc2ncccn2)n1C)C(C)C,0,0.08588391,23478 -87154,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.21735938,15121 -87166,Cn1c(SCC(N)=O)nnc1-c1cnccn1,0,0.056103326,24068 -87183,COCCCNC(=S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1,0,0.30667642,9459 -87192,CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21,0,0.13045067,21449 -87200,CN(C)C(=O)c1ccc(N/C=C(\C=O)c2nc3ccccc3o2)cc1,0,0.67075145,1013 -87214,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1,0,0.055671446,24070 -87219,CC(C)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1,0,0.21180928,15532 -87222,CCOc1ccc2nc(NCCNC(=O)C(C)(C)C)c(C)cc2c1,0,0.44492525,4507 -87263,COC(=O)c1c(-c2ccccc2)noc1C,0,0.31252187,9178 -87267,CNc1nc(-c2ccc3c(c2)CCN3C(=O)CC(C)(C)C)c(C)s1,0,0.3684374,6789 -87274,CCc1ccc(NC(=S)Nc2cc(OC)c(NC(=O)C(C)C)cc2OC)cc1,0,0.36268136,6977 -87289,CC(=O)Cc1nsc(NC(=O)c2ccc(F)cc2)n1,0,0.22971886,14231 -87363,OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.23493676,13850 -87379,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.234138,13899 -87400,COc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1,0,0.0880205,23414 -87410,CC(C)OCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.13132904,21403 -87417,O=[N+]([O-])c1cccc(CNC2CCCCCC2)c1,0,0.25771567,12317 -87428,COCCNC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1,0,0.37766156,6455 -87438,CC(C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C,0,0.4725971,3863 -87440,O=C(COc1ccccc1Br)Nc1ccccc1C(F)(F)F,0,0.24634773,13072 -87488,Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,0,0.36867836,6779 -87507,COC(=O)CN1C(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.23948725,13544 -87530,COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1,0,0.4343711,4765 -87531,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.30770674,9405 -87541,COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1,0,0.26806113,11664 -87582,Cc1c(NC=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C,0,0.38129115,6316 -87585,CC(=O)c1ccc(N2CCCCC2)c(F)c1,0,0.2312359,14117 -87586,CCCCCC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,0,0.26323003,11962 -87604,O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.099337004,23004 -87621,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCO1,0,0.30197775,9728 -87623,CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1,0,0.2066061,15923 -87654,CC(C)OC(=O)c1ccc(N)cc1,0,0.24360737,13250 -87659,COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1,0,0.096336566,23114 -87661,Cc1sc2nc(SCC(=O)N(CCO)CCO)nc(N)c2c1C,0,0.36174583,7026 -87667,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1,0,0.1918061,17131 -87684,Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,0,0.6651381,1064 -87691,COC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.19135016,17180 -87696,COc1ccc(Cl)cc1NC(=O)C(OC)c1ccccc1,0,0.31380123,9108 -87719,Clc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.13430221,21233 -87753,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccncc1,0,0.21479163,15324 -87760,C=CCOc1cccc(CNn2nnnc2N)c1,0,0.21326712,15434 -87769,O=C1c2cccc3cccc(c23)C(=O)N1Nc1ccccc1,0,0.7395175,580 -87779,Cn1c(=O)c2c(nc(N3CCOCC3)n2CCc2ccccc2)n(C)c1=O,0,0.13571481,21143 -87784,COC(=O)C(=C/C=C/c1cccnc1)C(=O)OC,0,0.26694915,11731 -87808,COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCOCC1,0,0.2477431,12970 -87818,Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(Cl)cc3)cc2n1,0,0.48429236,3622 -87819,CCOc1ccc(NC(=O)N2CCC(n3nnc4ccccc43)CC2)cc1,0,0.2996236,9862 -87831,COc1cccc(C(=O)N2CCC(O)(c3cccnc3)CC2)c1,0,0.21192665,15523 -87837,NNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.14169846,20768 -87838,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(OC)cc1,0,0.37767136,6454 -87852,O=C(Cn1nnc2ccccc21)c1ccc(Br)cc1,0,0.2751911,11252 -87855,COc1ccccc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.20471892,16068 -87908,CCc1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1,0,0.32868624,8377 -87928,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.57258767,2052 -87939,O=C(Nc1ccccc1Cl)c1ccc2nsnc2c1,0,0.5637728,2185 -87961,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)cc(OC)c1OC,0,0.21223064,15502 -87965,Cc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1,0,0.22844578,14330 -87968,Cc1ccc(CSc2n[nH]c(N)n2)cc1,0,0.24887717,12880 -87969,CCn1c(CC(=O)Nc2ccccc2)n[nH]c1=S,0,0.24681132,13037 -88009,CC(=O)c1ccc(OCC(C)Oc2ccc(C#N)cc2)cc1,0,0.25951916,12175 -88073,CCc1nn2c(N(C)CCO)cc(C)nc2c1-c1ccc(F)cc1,0,0.36860514,6783 -88100,COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC,0,0.5915092,1817 -88113,O=C(c1cccs1)N1CCc2ccccc2C1,0,0.3388675,7917 -88140,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1,0,0.1710631,18688 -88141,CCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1,0,0.56679755,2140 -88143,CCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O,0,0.3135242,9127 -88169,CCOc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1,0,0.2683221,11650 -88185,CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,0,0.5357905,2637 -88193,COc1ccc(OCC(=O)Nc2ccccc2Cl)cc1,0,0.23021638,14188 -88196,Fc1ccc(NCc2nnc(SCc3ccccc3)o2)cc1,0,0.21222132,15504 -88214,Cn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,0,0.16271666,19327 -88240,CCN(CC)N=Nc1cccc(NC(C)=O)c1,0,0.31281102,9160 -88266,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCCO,0,0.13750912,21020 -88269,Cc1cc(C)cc(OCC(=O)N/N=C/c2ccco2)c1,0,0.4249424,5013 -88272,CC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1,0,0.49163577,3482 -88283,CCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1,0,0.6110005,1594 -88293,CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.7997506,296 -88328,O=c1sc(Nc2ccccc2)nc2ccccc12,0,0.6227768,1461 -88333,CNCC(O)Cn1c2c(c3ccccc31)CCCC2,0,0.29575148,10074 -88340,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1,0,0.3141976,9090 -88342,CCCn1c(-c2ccncc2)n[nH]c1=S,0,0.14591621,20494 -88359,NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.35054088,7445 -88364,O=C(Nc1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.19386812,16952 -88367,COC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.15594319,19810 -88374,Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)c1,0,0.15466124,19896 -88376,COc1ccc(C)cc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.54076755,2550 -88382,Nc1nn(S(=O)(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1,0,0.61134815,1592 -88395,c1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.291189,10330 -88408,CN1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,0,0.21721332,15136 -88423,Cc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1,0,0.54793876,2454 -88424,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C,0,0.34624866,7622 -88439,CCc1nc2sc3c(O)cc(=O)[nH]c3c2cc1C,0,0.60989285,1608 -88446,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14636959,20459 -88449,CCCC(=O)Nc1ccc2c(c1)COC2=O,0,0.22771503,14390 -88452,CCc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1,0,0.25950766,12177 -88454,O=C(Nc1ccccc1C(F)(F)F)c1c(F)cccc1Cl,0,0.33923015,7903 -88475,CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1,0,0.28759435,10513 -88479,CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC,0,0.57350135,2038 -88484,COC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,0,0.38457802,6220 -88488,CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.44316274,4552 -88492,CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(SC)nc3)C2=O)cc1,0,0.5279842,2775 -88511,COc1ccc(Cl)cc1/C=C(\C#N)C(N)=O,0,0.40606612,5540 -88529,CN1C(CC(=O)Nc2ccc(Br)cc2)c2ccccc2CC1(C)C,0,0.38070494,6338 -88556,COc1cc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc(OC)c1,0,0.28339323,10762 -88560,CCOCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.4886292,3537 -88575,CC(C)c1ccc(CNC(=O)C(=O)Nc2nccs2)cc1,0,0.25154945,12684 -88591,CC(=O)Nc1ccc(OCC(O)Cn2ccnc2)cc1,0,0.16670145,19016 -88593,O=C(Nc1ccc(F)cc1F)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,0,0.098323025,23036 -88619,COC(=O)CCC(=O)NNC(=O)Cc1ccccc1,0,0.1376449,21011 -88621,CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.05983968,24029 -88633,COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,0,0.24804561,12940 -88635,Cc1ccc(C)c(NCc2ccccc2CO)c1,0,0.39710763,5807 -88655,C=CCN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,1,0.44611153,4487 -88671,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.5684721,2118 -88677,C/C=C/C(=O)Nc1nnc(C2CCCCC2)s1,0,0.2665398,11755 -88718,COc1ccccc1NC(=O)c1ccc2c(c1)nnn2C,0,0.38964212,6058 -88765,Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.17396893,18480 -88768,CCC(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC,1,0.23797508,13650 -88773,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(C)n2)nc1C,0,0.23053312,14166 -88799,CNC(=S)NNS(=O)(=O)c1ccc(OC)cc1OC,0,0.36888516,6774 -88809,CCOC(=O)Cc1nn(CC)c(=O)c2ccccc12,0,0.1968398,16725 -88811,O=C(NCCCn1ccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.24485755,13161 -88817,Cc1c(Cl)cccc1NC(=S)Nc1ccccn1,0,0.3651125,6901 -88874,C=CCOc1ccc(/C=N\NC(N)=S)cc1,0,0.68182427,937 -88881,Cc1ccccc1OCC(=O)NNC(=O)CCc1ccccc1,0,0.22379643,14691 -88888,CC(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.30506808,9548 -88898,Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)[nH]c(=O)c2c1C,0,0.084031485,23532 -88956,CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.41637933,5243 -88962,CCC(CC)C(=O)Nc1ccc([N+](=O)[O-])cn1,0,0.23768443,13669 -88971,COc1ccccc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.34201777,7789 -88972,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1C,0,0.3180634,8889 -88987,Cc1ccn2cc(-c3cc4ccccc4oc3=O)nc2c1,0,0.69090855,865 -89009,CC1CN(c2nc3ccccn3c(=O)c2C=O)CC(C)O1,0,0.34098625,7832 -89057,COc1ccc(OCCCC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.2755065,11235 -89061,COc1ccccc1-n1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.6362109,1326 -89067,CCn1c(SCC(=O)N2CCOCC2)nc2ccccc21,0,0.08827739,23403 -89117,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,0,0.496015,3399 -89132,Cn1c(CCc2ccccc2)n[nH]c1=S,0,0.1624815,19343 -89143,FC(F)c1nc2ccccc2[nH]1,0,0.29134747,10321 -89151,CCOc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1,0,0.38934392,6069 -89169,CCOC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.33633393,8031 -89188,Fc1cccc(Cl)c1CSc1nnc(CNc2ccccc2)o1,0,0.2566036,12373 -89191,O=C(CCCOc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.30075943,9796 -89194,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(F)c1,0,0.06243916,23999 -89207,CCOC(=O)C(CC)/C(C)=N\NC(=O)c1cccc(C)c1,0,0.36999747,6731 -89210,COCCNC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1,0,0.07094293,23874 -89217,CCOC(=O)Cc1csc(NC(=O)COc2cc(C)cc(C)c2)n1,0,0.22191013,14823 -89222,CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.18256049,17839 -89237,COc1cc(N2CCOCC2)ccc1C=C(C#N)C#N,0,0.3606227,7090 -89244,O=C(COC(=O)c1ccc(Cl)nc1)NCc1cccs1,0,0.13457169,21217 -89254,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC(C)C,0,0.36141026,7046 -89289,CCN(CC)C(=O)C(C)N(C#N)c1nc(Cl)nc(N(C)C)n1,0,0.34555048,7657 -89299,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc(OC)c1,0,0.08533866,23491 -89320,COc1cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc(OC)c1OC,0,0.4362365,4718 -89341,CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1,0,0.2991694,9891 -89342,CCc1nnc(NC(=O)C2CCCO2)s1,0,0.2195831,14986 -89378,Cc1nc(NCC2CCCO2)c2nnn(Cc3c(F)cccc3Cl)c2n1,0,0.22126119,14875 -89390,CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1,0,0.19020241,17254 -89415,CC(c1ccc(F)cc1)n1cc(C(=O)NCCN(C)C)nn1,0,0.1310081,21421 -89429,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1,0,0.19206122,17107 -89433,C/C(CC(=O)NCc1ccco1)=N\NC(=O)CC#N,0,0.23889111,13592 -89434,Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)s1,0,0.23776309,13662 -89447,O=C1NC(c2ccc(Cl)cc2)Nc2ccccc21,0,0.65906125,1110 -89456,O=C(NCc1ccccn1)C(=O)Nc1ccccc1,0,0.28024054,10958 -89467,CCC(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1,0,0.3322843,8215 -89470,Cc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2C)s1,0,0.1925093,17068 -89474,Cc1ccc(-n2nnnc2CN2CCCCC2)cc1,0,0.17802103,18171 -89480,COc1ccc(/C=N/Nc2nccnc2Cl)c(OC)c1,0,0.42697,4969 -89481,Cc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1,0,0.36984047,6740 -89490,COc1c(OC(C)=O)ccc(/C=N\NC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-],0,0.5394179,2574 -89512,COc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c(OC)c1,0,0.67565805,976 -89523,CC(C)Nc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1,0,0.22768793,14393 -89541,CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1cccnc1,0,0.1286147,21560 -89555,Cc1c(C(=O)NCCSCc2ccccc2)cccc1[N+](=O)[O-],0,0.2673618,11709 -89594,CC(C)Cn1cc(Cl)c(=O)n(CC(C)C)c1=O,0,0.18314612,17799 -89596,NNC(=O)COc1ccccc1[N+](=O)[O-],0,0.23851205,13616 -89609,Fc1cccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)c1,0,0.19194788,17120 -89618,COc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.30419612,9593 -89624,C/C(=N/NC(=S)Nc1cccc(C)c1)c1cccc([N+](=O)[O-])c1,0,0.37581483,6522 -89647,CN=C(Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.28894585,10437 -89660,COc1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.20782796,15833 -89665,CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0,0.20170763,16336 -89680,O=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.75851923,467 -89684,CC1CCCN(c2nc3nonc3nc2Nc2ccccc2F)C1,0,0.30250716,9693 -89690,Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(F)cc1,0,0.18061002,17965 -89718,COCCSc1ccccc1C(=O)NCc1cccnc1,0,0.16299172,19301 -89728,Clc1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.44582027,4494 -89748,Cc1ccc(-n2nc3ccc(NC(=O)C(C)C)cc3n2)cc1,0,0.43439785,4763 -89749,CCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.48573136,3593 -89765,CC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.66980517,1020 -89773,O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccccc1,0,0.5959902,1775 -89776,Nc1ccccc1SCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.3490146,7508 -89780,COc1cccc(OC2OC3COC(C)(C)OC3C(O)C2NC(C)=O)c1,0,0.27030045,11554 -89793,NC1=NC(=O)C(Cc2ccccc2)S1,0,0.21784453,15091 -89805,CN(C)CCNC(=O)/C(=N\O)c1ccccn1,0,0.19593813,16796 -89816,CCNc1nc(NC(C)CC)nc(ON=C(C)C)n1,0,0.13096489,21423 -89824,CCOC(=O)CN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1ccc(OCC)cc1,0,0.30479783,9561 -89833,Cc1cccc(-c2nnc(SCC#N)n2C)c1,0,0.139411,20894 -89838,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC,0,0.33068973,8283 -89848,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC(C)(C)C)c2ccccc2)cc1,0,0.12839489,21586 -89888,O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1cccs1,0,0.15139899,20123 -89894,CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1OCC,0,0.37277797,6626 -89903,COc1ccc(/C=N/Nc2nc(N)cc(Cl)n2)cc1OC,0,0.56297064,2194 -89906,O=C(Cc1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.1423428,20736 -89991,COc1ccc(Cc2nnc(NC(=O)C(C)(C)C)s2)cc1,0,0.23538248,13813 -90007,Cc1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1C,1,0.16390453,19238 -90012,Cc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1,0,0.8532089,133 -90026,COc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1,0,0.06589395,23952 -90047,N#CCCCN1C(=O)C(=C(C#N)C#N)c2ccccc21,0,0.35932624,7127 -90058,CCc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.25602195,12406 -90064,Cc1ccccc1OCc1nc(-c2cccnc2)no1,0,0.19819577,16617 -90084,Cc1cc(NC(=O)CSCc2ccccc2C)no1,0,0.11023594,22556 -90108,CCc1nc2ccccc2n1Cc1ccc(F)cc1,0,0.36804336,6807 -90111,COc1ccc(OC)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1,0,0.45688084,4240 -90117,CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=S,0,0.34472984,7693 -90122,Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.26776177,11684 -90132,CCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1,0,0.22155444,14850 -90174,Nc1nc(Cl)cc(Oc2ccc(Cl)cc2)n1,0,0.4066348,5525 -90180,CCCc1cc(=O)n2[nH]c(NCc3ccc(OC)cc3)nc2n1,0,0.38727698,6142 -90193,COC(=O)CN1C(=O)N/C(=C/c2ccccc2OC)C1=O,0,0.40483814,5580 -90200,CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC,0,0.27031496,11552 -90231,CC(C)(C)c1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1,0,0.09458337,23194 -90237,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(Cl)cc2)NC(=O)N1,0,0.1445804,20581 -90244,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.11548875,22305 -90248,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,0,0.19320033,17016 -90251,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(C)cc2)n1,0,0.20223588,16285 -90279,Cc1[nH]nc(N)c1-c1ccc(Cl)cc1,0,0.48833767,3546 -90291,CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1,0,0.18191278,17889 -90303,Cc1cccnc1NC(=O)Nc1ccccc1,0,0.2729979,11368 -90325,O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1,1,0.6284433,1401 -90326,Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c1,0,0.37846485,6420 -90365,Cc1cccc(OCCNc2ccc([N+](=O)[O-])cn2)c1,0,0.3333288,8175 -90369,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,0,0.40875432,5467 -90373,CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-],0,0.6827009,929 -90374,C=CCC1C=C(C)CC(CC=C)N1,0,0.250995,12724 -90383,CC(C)Nc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.3151212,9050 -90396,CCn1c(C(C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.22709481,14440 -90402,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1cccc(F)c1,0,0.26773968,11686 -90404,CC(C(=O)OCC(=O)c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.14582565,20498 -90406,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C,0,0.20745203,15854 -90429,Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)o1,0,0.5147217,3041 -90430,N#CC(C#N)=Cc1ccc(N2CCOCC2)cc1,0,0.43341345,4793 -90432,COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1C,0,0.8392818,167 -90450,CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.16507418,19146 -90458,Cc1ccc(C2CC(=O)NC(SCC(N)=O)=C2C#N)s1,0,0.31760684,8917 -90465,CCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.20926315,15737 -90470,CCNC(=O)CCSc1nnc(-c2ccncc2)o1,0,0.038011283,24152 -90501,CC(C)(C)NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.15804307,19664 -90502,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.14340429,20664 -90524,CCOC(=O)CCC(NC(=O)c1ccccc1C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.18787965,17412 -90557,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccnc2)c1,0,0.23108828,14127 -90573,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1,0,0.13261221,21328 -90577,O=C(COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.2240143,14669 -90585,CCc1nnc(NC(=O)c2ccc(-c3ccccc3F)o2)s1,0,0.495966,3402 -90586,CCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.2950695,10108 -90598,CC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.12828967,21593 -90613,O=Cc1cccc(Oc2ncccn2)c1,0,0.41891322,5167 -90626,Cc1ccc(NC(=O)Cc2n[nH]c(=S)n2C)cc1,0,0.17809387,18160 -90639,CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.36117503,7057 -90652,CC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.32264367,8650 -90655,Cc1nc(-c2ccccn2)sc1C(=O)O,0,0.24912179,12860 -90684,O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCOCC1,0,0.18540506,17615 -90692,COc1ccc(Nc2cc(C)c3ccccc3n2)cc1,0,0.67649865,973 -90697,CC(C)c1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.28489575,10672 -90698,O=C(COc1ccc(Cl)cc1Cl)Nc1cccnc1,0,0.18724959,17463 -90711,CCCCOC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1,0,0.21620557,15197 -90715,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.29850617,9930 -90717,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)n1,0,0.3402578,7865 -90719,COc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)cc1,0,0.24359243,13251 -90734,COc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,0,0.25340188,12552 -90740,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(F)c1,0,0.27864918,11044 -90758,COc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1,0,0.22510481,14572 -90766,O=C(Nc1ccc2ncccc2c1)c1cc(Cl)ccc1Cl,0,0.5499877,2410 -90773,Cc1ccc2cc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c(=O)[nH]c2c1,0,0.55399925,2336 -90782,CCCCC(=O)Nc1cc(OCC)c(NC(=S)NC)cc1OCC,0,0.27556458,11230 -90789,CCCC1(C(=O)OCC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,0,0.19464132,16888 -90802,COC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.14349578,20659 -90815,Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1,0,0.60763687,1638 -90817,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1,0,0.31176162,9223 -90824,Cc1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.40623546,5536 -90825,O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1,0,0.1618221,19390 -90854,Cn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.26383916,11928 -90859,COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2O)cc1,1,0.59421694,1792 -90869,Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCCCC1=O,0,0.3893936,6067 -90887,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.3929681,5954 -90897,COCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1,0,0.15791236,19673 -90937,CC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O,0,0.34514254,7672 -90941,CC(C)(C)C(=O)NC(Sc1ncccn1)C(Cl)(Cl)Cl,0,0.3189585,8828 -90943,O=C(N/N=C/C=C/c1ccccc1)c1cccs1,0,0.51390517,3060 -90949,CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1,0,0.3072804,9428 -90971,COC(=O)CNC(=O)c1cccc(Cl)c1,0,0.12552351,21755 -90981,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.12858893,21562 -90983,O=C(NCCCCNC(=O)C(F)(F)F)C(F)(F)F,0,0.2057156,15993 -91009,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC,0,0.17557263,18371 -91020,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4ccc(N(C)C)cc4)n3)CC2)cc1,0,0.16881351,18851 -91025,COc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.6210203,1482 -91031,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCOCC1,0,0.034243874,24162 -91043,COc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,0,0.41360605,5321 -91048,Cc1cccc(N(CC(=O)NC(C)C)C(=O)c2ccc(N3CCCC3)nc2)c1,0,0.24002707,13511 -91049,CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.47849473,3743 -91058,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,0,0.12486407,21795 -91063,COCCNC(=O)/C(C#N)=C/c1cc(C)n(C2CCCCC2)c1C,0,0.32687727,8465 -91076,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccnc1,0,0.3419161,7796 -91088,CC(C)(C)C(=O)NNC(=O)c1cnccn1,0,0.29998204,9834 -91098,O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.1428679,20698 -91113,COc1cc(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1N,0,0.5541534,2334 -91180,CCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.5704057,2085 -91216,CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C1CCCO1,0,0.3122487,9191 -91224,CC(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1,0,0.36445472,6922 -91243,Cc1ccc2cc(C=O)c(Cl)nc2c1,0,0.6348501,1335 -91248,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.16584046,19081 -91260,CC(C)(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,0,0.1486796,20322 -91261,COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C,0,0.11768226,22196 -91266,Cc1cccc(NC2SC(=O)NC2=O)c1,0,0.2077119,15842 -91274,COc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1,0,0.20247048,16267 -91291,Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C,0,0.15910698,19597 -91296,CCC(=O)NNC(=S)NC(=O)c1ccccc1,0,0.39224795,5983 -91298,COCCCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.23203138,14054 -91300,O=C(/C(=N\O)n1cncn1)c1ccc(Cl)cc1Cl,0,0.1582562,19643 -91309,O=C1C=C(Nc2ccccc2)CC(c2ccccc2)C1,0,0.48236817,3661 -91310,CCOc1ccc(NC(=S)NCc2ccco2)cc1,0,0.37132823,6684 -91312,O=C(NNC(=O)c1ccccc1Br)c1ccccc1Cl,0,0.34576982,7644 -91363,COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)c1,0,0.14802943,20361 -91365,CC(C)=N/N=C(/c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2,0,0.36232212,7004 -91394,CCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.432145,4836 -91411,CCC(C)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.13043408,21451 -91417,CC(=O)N/N=C(\C)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.14866576,20324 -91442,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1,0,0.95678973,16 -91455,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(F)cc1,0,0.3886264,6099 -91463,Cc1cc(C)cc(OCC(=O)NNC(=O)C2CCCO2)c1,0,0.19871303,16573 -91504,O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,0,0.4771301,3771 -91510,CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,0,0.29284355,10235 -91528,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1,0,0.25886157,12227 -91531,COc1cccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.5061903,3201 -91544,COC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.1998737,16497 -91557,COc1cccc(CNC(=O)CCN2C(=S)NC(C)(C)CC2C)c1,0,0.14264385,20713 -91561,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCN(c3ccccc3)CC2)n1,0,0.48219424,3664 -91567,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1C,0,0.20116384,16383 -91597,COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1,0,0.43364403,4784 -91598,NNC(=O)COc1cccc(Oc2ccccc2)c1,0,0.31751698,8921 -91600,CN(C)c1ccc(/C=N/NC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.64656925,1218 -91602,C(=C/c1ccncc1)\c1ccccc1,0,0.686978,903 -91612,CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.23703848,13706 -91613,O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc(Cl)cc1,0,0.1734193,18524 -91631,COCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(F)cc1,0,0.3039752,9609 -91635,CC(C)Oc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,0,0.65105903,1184 -91645,COc1ccc(C(=O)CC(=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1,0,0.3253297,8538 -91650,COC(=O)c1cn(NC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12,0,0.16632037,19051 -91656,CN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.18459599,17684 -91659,CCCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1,0,0.23759215,13676 -91663,Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Cl)cn12,0,0.6257798,1434 -91679,O=C(NN1CCOCC1)c1cc(-c2ccc(Br)s2)nc2ccccc12,0,0.4561646,4254 -91684,Cc1ccccc1Nc1c(-c2cccnc2)nc2ccc(Br)cn12,0,0.60491246,1670 -91694,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=NC(=O)c1ccco1,1,0.8915838,73 -91695,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1OC,0,0.91318303,40 -91713,Cc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-],0,0.26310104,11970 -91714,Cc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)no1,0,0.22664225,14477 -91716,CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,0,0.38493478,6209 -91722,S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.2669753,11728 -91726,Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.17988181,18025 -91728,Cc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C)cc1,0,0.3002899,9816 -91744,CCN(C(=O)CN1C(=S)NC(C)(C)CC1C)c1ccc(C)c(C)c1,0,0.2653112,11827 -91748,Cc1ccccc1C1C(C#N)=C2N=C(N)c3ccccc3N2C2=C1C(=O)CCC2,0,0.81369257,241 -91757,COc1ccc(CNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1,0,0.609752,1609 -91761,Cc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1C,0,0.22676566,14464 -91773,CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C,0,0.27581963,11215 -91774,COCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,0,0.2278259,14382 -91784,CC1CC(C)(C)NC(=S)N1CCC(=O)NCc1ccc(F)cc1,0,0.10794137,22657 -91813,Cc1cccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)c1C,0,0.15665452,19754 -91820,CCCN(CCC)CCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.4006435,5719 -91829,COc1ccc(C2C(C(=O)NCc3ccccn3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.23234391,14031 -91832,COc1ccc(C2C(C(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1,0,0.59512323,1782 -91844,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.25003546,12795 -91863,CCCCN(C)C(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,0,0.50582576,3218 -91880,CCOc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1OC,0,0.5191346,2936 -91893,COCCCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.18881652,17350 -91896,CN1CCC(=NNC(=O)C(=O)Nc2ccc(F)cc2)CC1,0,0.22897293,14285 -91898,CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.15218432,20068 -91901,COC(=O)c1ccc(C(=O)NCCCCO)cc1,0,0.18010801,18012 -91910,COc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)c1,0,0.20299795,16224 -91937,CCOCCCNC(=O)C(NC(=O)Cc1cccs1)c1ccc(Cl)cc1,0,0.17669392,18289 -91940,Cc1cc(Br)ccc1NC(=O)CN1C(=S)NC(C)(C)CC1C,0,0.090655774,23326 -91952,CCOC(=O)c1ccc(-n2c(CN3CCN(CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1,0,0.34171993,7807 -91967,Cc1cccc(N2C(=O)CSC23CCCCC3)c1,0,0.2150394,15300 -91968,COc1ccc(OC)c(/C=N/OC(=O)Nc2ccc(Cl)cc2)c1,0,0.64380455,1245 -91982,Cc1ccc(C)c(NC2=C(Cl)C(=O)OC2OC(C)C)c1,0,0.43240523,4823 -91990,CCc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1,0,0.5199203,2929 -92025,Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.1863486,17539 -92027,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)c(F)c1,0,0.1540973,19933 -92073,CN1CCN(C(=S)c2cn(Cc3ccc(Br)cc3)c3ccccc23)CC1,0,0.52572954,2823 -92101,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1,0,0.2307494,14152 -92102,O=C1CCC/C1=C/Nc1ccc(Cl)cc1,0,0.48262858,3656 -92115,COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC,0,0.72944385,635 -92123,COc1ccc(-n2c(/C=C3/C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1,0,0.8121498,246 -92124,CC(C)=NNc1nc(-c2ccccc2)c(C)s1,0,0.56628203,2151 -92127,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.3517276,7402 -92130,CCC(C)NC(=O)c1ccccc1-c1nc2ccccc2[nH]1,0,0.36141264,7045 -92139,CCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1,0,0.25776687,12314 -92160,COC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C,0,0.38997975,6053 -92173,CC1(C)CC(=O)c2cc(C(=O)NNc3ccccc3)c(=O)n(-c3ccccc3)c2C1,0,0.3625633,6983 -92177,COc1ccccc1/C=N/N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.3879227,6120 -92178,CN(CCO)c1cc(N(C)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4155449,5264 -92187,CC(C)(C)OC(=O)N/N=C\c1ccc[nH]1,0,0.36263496,6979 -92201,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.37565333,6535 -92204,COc1ccc(CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1OC,0,0.4451145,4504 -92228,COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)cc2)c(OC)c1,1,0.66622394,1052 -92230,O=C(Cc1ccc(Br)cc1)NC1CCSC1=O,0,0.20210296,16296 -92231,c1ccc(CSC2=NCCS2)cc1,0,0.22452073,14619 -92233,O=C(Nc1ccc(OC(F)(F)F)cc1)c1[nH]ncc1[N+](=O)[O-],0,0.38058928,6346 -92251,COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cccc(OC)c3OC)C2=O)cc1,0,0.5630033,2193 -92262,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cn1,0,0.14292899,20691 -92264,N#CCCN(Cc1cccnc1)C(=S)Nc1ccccc1Cl,0,0.24560174,13117 -92271,CCSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,0,0.2335204,13943 -92334,COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.3785187,6417 -92336,CC1SC(c2ccccc2)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1=O,0,0.17515248,18397 -92345,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1,0,0.4203393,5140 -92369,COC(=O)COc1ccc(-c2ccc(F)cc2)cc1C=O,0,0.41565487,5259 -92370,NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2,0,0.37703335,6475 -92395,CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1,0,0.23018886,14194 -92399,CN(C)N1C(N)=C(C#N)C(c2cccs2)C2=C1CCCC2=O,0,0.35728306,7175 -92403,CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1,0,0.29388177,10172 -92409,COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1,0,0.24190423,13387 -92410,Cc1ccc(SC(=C(Cl)Cl)C(=C2Nc3ccccc3N2)[N+](=O)[O-])cc1,0,0.63271886,1350 -92411,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,0,0.31528148,9043 -92431,Cc1csc(N/N=C\c2cccnc2)n1,0,0.3271518,8451 -92434,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N,0,0.5822741,1939 -92449,CCOC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.30210146,9717 -92483,Cc1ccc(OCCSc2nc(N)cc(N)n2)cc1,0,0.42837125,4929 -92486,COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,0,0.2583185,12278 -92497,Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1,0,0.43018702,4891 -92551,COc1ccc(NC2=C(C(C)=O)C(c3ccc(N(C)C)cc3)C(C(C)=O)C(C)(O)C2)cc1,0,0.49464947,3424 -92557,Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.20944647,15724 -92565,Cc1cc(CNC(=O)Cc2ccccc2)c2ccccc2n1,0,0.3585471,7145 -92575,CC(=O)N1CCC(N(CCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)CC1,0,0.1244306,21815 -92580,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3634636,6951 -92589,O=c1c([N+](=O)[O-])cccn1Cc1ccccc1Cl,0,0.3095107,9317 -92618,Cc1ccc(OCc2n[nH]c(=S)n2N)cc1C,0,0.27134392,11480 -92619,CCCCC(=NCCc1c(C)[nH]c2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.8505896,137 -92629,CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1OCC,0,0.33265027,8201 -92633,CCn1c(=O)cc(OCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.2609388,12087 -92650,Cc1cc(C(=O)Nc2ccc(F)cc2C)n(-c2ccccc2)n1,0,0.22474068,14602 -92652,CCN(CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1,0,0.22207084,14815 -92655,CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=NCCN1,0,0.5152021,3028 -92658,C#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O,0,0.3015318,9752 -92661,COCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.2531098,12569 -92698,CCn1c(=O)cc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc21,0,0.17887527,18096 -92722,O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.62232834,1463 -92739,COc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1,0,0.19266392,17058 -92760,CCC(=NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.83932436,166 -92767,CCc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.20372203,16157 -92795,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3c(C)cccc3C)oc12,0,0.56703573,2136 -92807,Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1,0,0.23161466,14088 -92814,COc1cccc(-n2ccnc2SCC(=O)Nc2ccccc2F)c1,0,0.2636577,11939 -92820,C=CCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.12188201,21956 -92829,O=C(CSc1nccn1-c1ccccc1)NCc1ccc(F)cc1,0,0.18721785,17469 -92830,Cc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCO2,0,0.32717514,8449 -92843,COc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1,0,0.39489216,5893 -92844,O=C(Nc1ccccc1C(F)(F)F)c1ccccc1Br,0,0.32703403,8458 -92847,Cc1ccc(N2C(=O)CN(Cc3cccs3)C2=S)cc1C,0,0.1384753,20948 -92848,COC(=O)c1cc(Cl)nc2ccccc12,0,0.3508195,7431 -92852,COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1[N+](=O)[O-],1,0.7532413,499 -92863,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1,0,0.39352882,5933 -92868,Cc1cc(C)cc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.46030107,4164 -92869,COc1ccc(C=O)c(OC)c1,0,0.34989682,7473 -92895,CC(=O)Oc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1,0,0.34372458,7733 -92914,COc1cc(C(=O)NCC(=O)N/N=C(/C)c2ccc3c(c2)CCCC3)cc(OC)c1OC,0,0.28144145,10884 -92927,Cc1ccccc1C(=O)OC1OC(=O)C(Cl)=C1Nc1ccccc1,0,0.54087925,2547 -92964,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.114193045,22376 -92990,CCCCNC(=O)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.24630186,13076 -93004,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.36750877,6828 -93015,COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(Cl)ccc21,0,0.20103735,16391 -93067,Cc1ccc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1,0,0.5684103,2121 -93087,COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1,0,0.39552018,5865 -93117,Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccc1,0,0.22966498,14235 -93118,Cc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1,0,0.43130758,4866 -93125,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1,0,0.20355327,16171 -93130,CC(C)NC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.19984792,16501 -93145,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2[N+](=O)[O-])cc1,0,0.45202374,4356 -93197,COc1ccc(OC)c(NC(=S)NCC(c2cccnc2)N2CCOCC2)c1,0,0.16621089,19056 -93201,Cc1cc(C)cc(N=c2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)n2O)c1,0,0.6553585,1149 -93220,O=C(Cc1cccs1)NCc1cccc(F)c1,0,0.17474702,18432 -93230,COc1cccc(CSc2nc3ccncc3[nH]2)c1,0,0.20789151,15829 -93241,Cc1ccc(CSCC(=O)NCc2cccs2)cc1,0,0.091878675,23280 -93245,CCc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1,0,0.23897077,13584 -93263,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCOC)s1,0,0.29129225,10324 -93269,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,0,0.19227007,17087 -93291,COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.4307843,4874 -93292,COc1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1CN1CCc2cc(OC)c(OC)cc2C1C,0,0.5830189,1929 -93297,Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.41864952,5171 -93302,O=C(c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.36307278,6967 -93305,COc1ccc(Cn2c(SCC#N)nc3ccc(N4CCOCC4)cc3c2=O)cc1,0,0.57676136,2002 -93331,O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.20435505,16099 -93337,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1,0,0.21486817,15318 -93388,CC1=Nc2cc(C(=O)NCCCOC(C)C)ccc2Sc2ccc(C)cc21,1,0.71024406,728 -93393,CSc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.16719072,18975 -93398,CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1,0,0.13586289,21127 -93400,COc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1OC,0,0.63993174,1292 -93409,O=C(NCCCO)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.40120465,5696 -93434,O=C1C2CCCN2C(c2cccs2)N1c1ccc(F)cc1,0,0.18145105,17919 -93449,CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1,0,0.13668254,21082 -93485,CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1OC,0,0.13469048,21211 -93490,COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(F)cc3)c2=O)cc(OC)c1OC,0,0.41087258,5402 -93512,O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCc1cccs1,0,0.13923287,20901 -93527,COc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OC,0,0.12144266,21982 -93528,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCCCN1CCOCC1,0,0.11719584,22223 -93555,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCc1cccs1,0,0.18012393,18010 -93577,Cc1nnn(C23CC4CC(CC(CC(=O)Nc5cccc(F)c5)(C4)C2)C3)n1,0,0.10822903,22641 -93579,CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.26439804,11883 -93605,CN1CCSc2ccc(C(=O)Nc3cc(F)ccc3F)cc21,0,0.39630926,5835 -93614,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccs1,0,0.32394445,8592 -93689,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.1780739,18162 -93693,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cc(C)cn3)n2)c1,0,0.54839295,2446 -93715,O=C(O)c1ccc2c(c1)ncn2C1CCCC1,0,0.13734332,21027 -93719,Cc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1,0,0.6658961,1054 -93724,CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1,0,0.17333572,18532 -93727,COc1ccc(N)cc1-n1cnnn1,0,0.2980501,9958 -93735,COc1cccc(-c2cc(C(F)(F)F)nc(-n3ccc([N+](=O)[O-])n3)n2)c1,0,0.6008664,1725 -93743,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCO)c2ccccc21,0,0.39148462,6002 -93745,O=C(NCc1ccccc1)C(=O)Nc1nccs1,0,0.2763596,11178 -93763,O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,0,0.21782425,15093 -93771,CCCCS(=O)(=O)N1CCN(C(=N)N[N+](=O)[O-])CC1,0,0.25862664,12250 -93773,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1,0,0.30224845,9706 -93787,COc1ccc(OCC(=O)NC(CC(=O)O)c2ccc(OC)c(OC)c2)cc1,0,0.07938307,23676 -93794,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1,0,0.25031322,12766 -93817,COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1,0,0.1878258,17415 -93819,COc1ccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)cc1OC,0,0.21776101,15099 -93846,CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1,0,0.5548438,2322 -93857,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.41855633,5177 -93863,Cc1cccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)c1,0,0.14045091,20840 -93864,CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C,0,0.29837593,9933 -93880,CCOC(=O)C1CCN(c2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.23823854,13633 -93889,CCCCN(CC)CCCNC(=O)c1csc2c1CCCCC2,0,0.16292861,19309 -93909,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccc2O)cc1,0,0.5216946,2896 -93914,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1,0,0.14809197,20356 -93915,Cn1nnc2cc(C(=O)Nc3ccccc3)ccc21,0,0.29747817,9983 -93950,CCC(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.3135341,9126 -93997,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)cc1,0,0.22724585,14426 -94012,Cc1cccc(C)c1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.24524795,13143 -94016,COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2,0,0.40927106,5453 -94027,COc1ccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)C2=S)cc1,0,0.30761006,9412 -94030,CCS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)c(OC)c1,1,0.73211926,623 -94034,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.24411626,13218 -94036,O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nccs1,0,0.31766477,8913 -94038,O=C(NNC(=O)c1cccs1)c1ccc2ccccc2c1,0,0.39074364,6025 -94040,COc1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,0,0.5200357,2927 -94064,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.27065545,11531 -94083,COc1cccc(C(=O)N(c2ccc(C)cc2)C2C=CS(=O)(=O)C2)c1,0,0.29446945,10141 -94084,COc1ccc(C(=O)c2ccccc2)cc1,0,0.26011273,12137 -94088,CCCCNC(=O)CNC(=S)N(Cc1ccc(C)cc1)Cc1ccco1,0,0.1647368,19178 -94093,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc([N+](=O)[O-])c1O,0,0.43880156,4648 -94100,CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S,0,0.40854058,5472 -94101,CCn1cc(C2=NC(CCSC)CO2)c2ccccc21,0,0.33171403,8240 -94104,O=C(Nc1ccccc1C(=O)N/N=C/c1ccncc1)c1ccccc1,0,0.5149277,3036 -94111,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.36951628,6748 -94119,CC(=O)c1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1,0,0.30681467,9452 -94156,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.36452547,6919 -94168,O=C(NCCO)Nc1ccc2nsnc2c1,0,0.35710737,7187 -94178,CCOCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,1,0.16047455,19489 -94185,Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(N)=O,0,0.06490263,23963 -94215,Cc1ccc(CNC(=O)C2CCCN(c3nc4ccsc4c(=O)s3)C2)cc1,0,0.272569,11396 -94221,COc1ccc2cc(C(N)=O)c(=Nc3ccccc3)oc2c1,0,0.5847205,1906 -94226,CN(N=Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.5508234,2394 -94237,O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1,0,0.56403285,2181 -94239,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.20100316,16393 -94240,Cc1ccc(CNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1,0,0.18772241,17420 -94266,O=C(/C=C/c1ccc(F)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.26406044,11910 -94279,CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1270831,21653 -94306,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1,0,0.48024514,3711 -94320,COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.088014245,23415 -94359,CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.2040876,16118 -94376,COc1cccc(C2=NOC(C(=O)Nc3cccnc3Cl)C2)c1OC,0,0.5476267,2458 -94404,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1Cl,0,0.21199645,15518 -94412,CC(C)OC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.20016806,16465 -94415,Cc1ccc(NC(=O)Cn2cccc2)cc1,0,0.09300228,23240 -94417,COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12,0,0.13382031,21266 -94436,COC(CNC(=O)C(C)n1nc(C)c2ccccc21)OC,0,0.092632376,23254 -94511,O=C(O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(Br)cc2)c1,0,0.20407751,16124 -94523,COC(=O)C(CCSC)NS(=O)(=O)c1ccc(Cl)cc1,0,0.25246853,12616 -94533,C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.25902507,12218 -94535,CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1,0,0.14226717,20742 -94594,COc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.2537653,12527 -94613,COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)c1,0,0.2818107,10853 -94692,COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccccc12,0,0.3261651,8499 -94696,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.04715471,24125 -94733,COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC,0,0.66953576,1023 -94740,CCN(CC)CC(=O)Nc1sc(C)c(C)c1C(=O)c1ccc(C)cc1,0,0.3842757,6229 -94754,Cc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,0,0.25652742,12378 -94773,O=[N+]([O-])c1ccc(N2CCCCC2)s1,0,0.6944484,841 -94781,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.33616474,8038 -94782,CCC(=O)NNc1ncnc2c1cnn2-c1cccc(C)c1,0,0.411026,5394 -94783,CC(=O)NNc1ncnc2c1cnn2-c1ccccc1,0,0.44349286,4539 -94788,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1ccccc1F,0,0.052160133,24098 -94798,CCc1ccccc1NC(=O)CCc1nc(-c2cccs2)no1,0,0.24339181,13269 -94799,CC(NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)c1ccccc1,0,0.2420417,13373 -94811,Cc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.24980742,12812 -94825,CCCCNC(=S)N1CCn2cccc2C1c1cccnc1,0,0.24107611,13443 -94848,CCc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.2573429,12336 -94877,CCNc1ncnc2c1cnn2C,0,0.2997221,9854 -94880,O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1ccco1,0,0.46849662,3960 -94884,COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2c1,0,0.13796844,20986 -94888,CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.18801425,17401 -94899,C=CCN(C(=O)c1cccc(N2C(=O)C3CC=CC(C)C3C2=O)c1)c1ccccc1,0,0.12366848,21861 -94907,O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)OCCO2,0,0.13327515,21297 -94922,Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1Cl,0,0.30577907,9507 -94935,CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,0,0.24423268,13204 -94962,COC(CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)OC,0,0.14032917,20846 -94987,NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.13828726,20961 -94996,CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)cc2)CC1,0,0.18339965,17775 -95004,CC(C)CN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.091158435,23311 -95005,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.11827903,22159 -95027,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc(OC)c1OC,0,0.23686382,13716 -95041,CC(NC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,0,0.30625585,9478 -95053,CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.2002819,16457 -95066,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2F)CC1,0,0.2008315,16406 -95120,CCCCN(C)C(=O)c1cc2cc3cc(OC)ccc3nc2o1,0,0.3672514,6839 -95122,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)cc3C)C(=O)N=C2S1,0,0.36242506,6994 -95139,COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(F)cc2)ccc1O,0,0.4926307,3469 -95204,Cc1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1,0,0.39421067,5918 -95217,CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.17313924,18545 -95242,CCCN1CCN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)CC1,0,0.3690899,6767 -95263,COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc(OC)c1OC,0,0.6676369,1037 -95286,O=C1OCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1,0,0.5204249,2921 -95289,CCOC(=O)Cn1nc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1C,0,0.23128931,14114 -95292,Cc1cccc(NC(=O)CCn2cnnn2)c1,0,0.21121193,15578 -95296,CC(=O)N/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.56234413,2205 -95305,O=C(CCCn1cc([N+](=O)[O-])cn1)Nc1cccnc1,0,0.1147764,22335 -95313,Cn1ccc2c([N+](=O)[O-])cccc2c1=O,0,0.35719988,7181 -95355,CSc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.23583491,13779 -95358,O=C(Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1,0,0.36221758,7009 -95367,CCOc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1,0,0.6102054,1603 -95369,COc1ccc(C)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.21544115,15260 -95375,O=C(CCC(=O)NCCO)NCCO,0,0.15491533,19880 -95376,Oc1oc(-c2ccccc2Br)nc1C=Nc1ccc(Br)cn1,0,0.7430092,558 -95394,CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.25253454,12610 -95395,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc(C)c(C)c2)c1C,0,0.23425665,13895 -95407,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.36010545,7104 -95414,Cc1ccc(S(=O)(=O)N(C)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.5953723,1780 -95435,Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1,0,0.27157953,11465 -95452,CCCN(CCC)CCCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,0,0.22955965,14241 -95476,COc1ccc(O)c(CNn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1,0,0.4775731,3766 -95481,Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccc([N+](=O)[O-])c3)C2)c1,0,0.8171528,232 -95494,COc1ccc(N=Cc2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC,0,0.6178463,1527 -95524,COc1ccc(N2CCC(CNC(=S)Nc3c(C)cc(C)cc3C)C2)cc1,0,0.5140375,3055 -95526,COc1ccc(N2CCC(CNC(=S)Nc3cc(C)ccc3C)C2)cc1,0,0.45097804,4380 -95528,CCCCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.15973581,19556 -95533,Oc1ccccc1C=NCCN=Cc1ccccc1O,0,0.81622833,234 -95579,Cc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1C,0,0.286736,10560 -95594,CCOC(=O)c1cc(NC(=O)Nc2ccccn2)c(C)nc1C,0,0.30697143,9447 -95637,COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1,0,0.32920197,8354 -95640,CCOC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.20150943,16358 -95643,CC(=O)Nc1nc2c(C)c(Cl)ccc2s1,0,0.46279788,4109 -95653,CCN(CC)CCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1,0,0.3313415,8260 -95654,CCN(CC)CCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1,0,0.36759272,6824 -95666,COc1cc(C(=O)N=c2sc3c(C)ccc(OC)c3n2C)cc(OC)c1OC,0,0.67051774,1014 -95667,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.1672548,18969 -95674,CCCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.14640018,20457 -95694,Cn1c(=NC(=O)COc2ccccc2)sc2cccc(F)c21,0,0.33306152,8186 -95696,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccs1,0,0.42258704,5079 -95698,CCC(=O)OCn1nnc2ccccc2c1=O,0,0.14830968,20347 -95716,COc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c(OC)c1,0,0.5897473,1841 -95739,COc1ccc(NC(=S)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1,0,0.698185,810 -95749,CC(c1ccccn1)N(Cc1ccco1)C(=S)Nc1cccc(F)c1,0,0.30591288,9499 -95771,O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccnc1,0,0.1491003,20287 -95775,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(O)cc1,0,0.3527291,7352 -95780,COc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC,0,0.5016915,3291 -95782,CNC(=S)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O,0,0.40015838,5736 -95819,CC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.36768395,6819 -95821,CCn1c(=NC(=O)C2COc3ccccc3O2)sc2c(C)ccc(OC)c21,0,0.2540895,12509 -95822,COc1ccc(OC)c(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)c1,0,0.3605499,7091 -95846,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCCCC3)ccc12,0,0.16546735,19104 -95852,C=CCn1c(=NC(=O)c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.39433202,5915 -95856,COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC(C)(C)NC2(C)C,0,0.5741511,2028 -95871,Cc1ccc(O)c(NC(=O)/C=C/C(=O)O)c1,0,0.44246402,4567 -95878,COc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1,0,0.26650235,11758 -95898,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)o1,0,0.21583587,15231 -95924,COc1ccc(OC)c2c1sc(=NC(=O)C1COc3ccccc3O1)n2C,0,0.48533416,3600 -95928,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC,0,0.42379105,5045 -95942,CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1,0,0.2738256,11320 -95968,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(O)cc1,0,0.525559,2826 -95975,CC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)cc2)C(C)C)CC1,0,0.1555955,19836 -95981,Cc1cccn2cc(CCNC(=O)Cc3cccs3)nc12,0,0.21006054,15667 -95986,Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1cccc(F)c1,0,0.40958792,5442 -95990,Cc1nnc(NC(=O)CSc2nccn2-c2ccc(F)cc2)s1,0,0.16823034,18890 -95998,COC(=O)c1ccsc1NC(=O)c1ccccc1,0,0.2358524,13778 -96037,Cc1ccc(CSc2nnc(C)c(=O)[nH]2)cc1,0,0.15269881,20035 -96081,CC(=O)Nc1ccc(-c2ccc3nnc(C)n3n2)cc1,0,0.3953371,5876 -96094,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccco1,0,0.16619183,19057 -96096,Cc1nnc2ccc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nn12,0,0.23860657,13605 -96118,Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1,0,0.2971905,10002 -96149,Cc1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1C,0,0.36199152,7017 -96172,O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.2776589,11103 -96216,Cc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.07637583,23739 -96220,COc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,0,0.3252644,8541 -96243,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O,0,0.076024465,23752 -96250,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccccc1,0,0.3160316,9004 -96273,COC(=O)C1=C(C)N(C)C(=S)NC1c1c(OC)ccc2ccccc12,0,0.4067591,5517 -96275,O=C(Oc1ccccc1)c1cc2ccccc2oc1=O,0,0.4615139,4130 -96286,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1c(OCC)ccc2ccccc12,0,0.40832877,5476 -96295,Cc1c(C(=O)C(=O)NCC2CCCO2)c2ccccc2n1C,0,0.21756427,15109 -96311,O=C(O)C1Cc2[nH]cnc2C(c2ccc(F)cc2)N1,0,0.26601925,11784 -96315,CCOC(=O)/C(C#N)=C\c1ccc(O)c(OC)c1,0,0.44334462,4545 -96320,CCOc1ccc(NC(=S)NNC(=O)c2ccc(Br)cc2)cc1,0,0.41972932,5150 -96340,Cc1cccc(NC(=O)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1,0,0.16386226,19242 -96347,Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1C,0,0.2953483,10094 -96348,Cc1ccccc1C(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.26155615,12057 -96428,CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.248925,12875 -96430,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.25573647,12421 -96454,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1,0,0.2421535,13361 -96481,Cc1ccccc1NC(=O)CSc1nn2c(=O)c(C)nnc2s1,0,0.04842227,24116 -96485,Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1=O)SCC2,0,0.15339372,19971 -96486,COc1ccc(Cn2ccnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1,0,0.2789694,11027 -96490,CC(=O)Nc1nnc(-c2ccco2)o1,0,0.19059747,17226 -96492,O=C(COc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.17831025,18142 -96504,CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.13909654,20910 -96507,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCC1,0,0.1426283,20716 -96508,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.20002148,16485 -96511,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19399314,16940 -96555,COc1ccc(-c2ccc(SC)nn2)cc1,0,0.24649554,13054 -96559,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1,0,0.23817226,13637 -96570,COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N,0,0.37960467,6380 -96586,O=[N+]([O-])c1cc(-n2cccc2)ccc1N1CCOCC1,0,0.2782963,11067 -96592,Cc1ccccc1NC(=O)/C=C/c1cccs1,0,0.36778325,6816 -96599,COc1cc(C(=O)NC(=S)N2CCCCCC2)cc(OC)c1OC,0,0.35382164,7314 -96606,COCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,0,0.26223758,12018 -96613,CC1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1,0,0.100392945,22966 -96639,O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1,0,0.1851702,17635 -96647,Cc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C,0,0.20237818,16274 -96649,Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21,0,0.46010426,4171 -96652,Cc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.27067015,11530 -96656,Cc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.26879203,11624 -96673,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(OC)cc2)C(=O)C1=O,0,0.27571625,11224 -96676,Brc1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.30781823,9400 -96697,COc1ccccc1-c1ccc(SCC(=O)NCCc2ccccc2)nn1,0,0.2118697,15528 -96716,Cc1ccc(C)c(NC(=S)NC(C)C(c2ccccc2)N2CCN(C)CC2)c1,0,0.21482727,15322 -96721,CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)C(=O)C1=O,0,0.2858202,10619 -96722,COc1ccc(C(=O)NNC2=NCCCCC2)cc1,0,0.27408928,11305 -96728,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.1979253,16636 -96745,COc1ccc(N2C(=O)CC(NNc3ccccc3)C2=O)cc1,0,0.35149577,7410 -96753,CCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.16467185,19183 -96757,NNc1nc(-c2ccccc2)c2ccccc2n1,0,0.49766326,3372 -96778,CCCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c(O)cc1OC,0,0.68873125,888 -96782,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1,0,0.29401943,10164 -96805,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC,0,0.11744613,22210 -96862,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C)CC1,0,0.2506684,12747 -96871,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,0,0.31675392,8963 -96883,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2Cl)cc1,0,0.316303,8986 -96885,CNC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.11419033,22377 -96889,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1,0,0.1764472,18304 -96899,Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,0,0.3571487,7186 -96915,COc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.42968923,4905 -96921,Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.66130745,1088 -96940,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.26984814,11573 -96967,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1292728,21524 -96972,O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.16286027,19319 -96988,CCOc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,0,0.25833017,12276 -97016,NC(=O)CSc1cn(Cc2cccc(F)c2)c2ccccc12,0,0.11494083,22329 -97024,O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2054695,16013 -97033,CCC(=O)NNc1nc2c(C)cc(C)cc2s1,0,0.3578066,7162 -97060,Cc1ccc(CNS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1,0,0.15979613,19549 -97065,COc1ccc(C2=NN(C(=O)CSC3=NN4CCCC(=O)N=C4S3)C(c3cccc(OC)c3OC)C2)cc1,0,0.4337688,4781 -97078,CCN1CCN(C(c2cccs2)C(C)NC(=S)Nc2cc(C)ccc2C)CC1,0,0.20136529,16370 -97080,CN1CCN(c2ncnc3nc[nH]c23)CC1,0,0.20078392,16411 -97113,O=C(NCc1ccco1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.2071589,15879 -97127,COc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC,0,0.46273723,4112 -97134,COc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.5125132,3091 -97135,CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC,0,0.0931375,23236 -97136,COc1cc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC,0,0.52991575,2747 -97137,Cn1cc(S(=O)(=O)NCCc2ccccc2)c(=O)n(C)c1=O,0,0.14318083,20676 -97138,Cc1ccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.46630755,4034 -97139,O=C(NNc1nc2ccc(F)cc2s1)c1cccc(F)c1,0,0.6558902,1144 -97144,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.54334027,2515 -97156,CCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.12948191,21502 -97175,O=C(C/C=N\O)Nc1ccc(Oc2ccccc2)cc1,0,0.4034801,5624 -97176,Cn1cc(C(=O)c2cccc(Cl)c2)cc1C#N,0,0.3991691,5758 -97212,CCOC(=O)NC(=O)/C(C#N)=C\NNc1ncc(C(F)(F)F)cc1Cl,0,0.19054379,17231 -97226,CN(C)c1nnnn1-c1ccc(Cl)cc1Cl,0,0.2816348,10868 -97227,CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(Cl)cc1,0,0.47056457,3916 -97230,CO/N=C/CC(=O)c1cnc(-c2ccccc2)s1,0,0.41833887,5188 -97231,O=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1,0,0.21602587,15213 -97235,CCOC(=O)COc1cc(N)c(Cl)cc1Cl,0,0.2699234,11571 -97241,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,0,0.3887038,6097 -97246,Cc1c(-c2ccnc3cc(C(=O)O)nn23)cnn1C,0,0.16187494,19387 -97247,CC1(C)CN(c2ccc(Br)cc2Br)C1=O,0,0.31902844,8824 -97253,O/N=C/c1cccnc1Sc1ccccc1,0,0.5688252,2109 -97266,CN(C)/C=C/C(=O)c1cnc(-c2ccc(Cl)cc2)s1,0,0.44177577,4589 -97281,C/[N+]([O-])=C\C1C(=O)CC(C)(C)CC1=O,0,0.32338402,8620 -97290,COCc1cc(Sc2ccc(OC)cc2)nc(-c2ccccc2)n1,0,0.3347446,8111 -97300,C/C(=C\C(=O)c1c(O)cc(C)oc1=O)N(C)C,0,0.55342513,2348 -97335,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Br,0,0.41470328,5284 -97390,O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1,0,0.40774187,5488 -97419,O=C(O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.12684794,21671 -97424,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccc(F)cc1,0,0.51311255,3082 -97446,CN1CCN(C(=O)Nc2ccccc2CC[N+](=O)[O-])CC1,0,0.19141157,17170 -97453,O=S(=O)(NCc1ccccc1F)NCc1ccccc1F,0,0.32331476,8623 -97457,Cc1c(C(=O)O)oc2c(F)cccc12,0,0.13245665,21339 -97461,O=S(=O)(NCc1cccc(C(F)(F)F)c1)NCc1ccccc1F,0,0.29007545,10375 -97470,COc1ccc(CNC(=O)CS(=O)CC(=O)O)cc1OC,0,0.12172072,21967 -97489,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccco1,0,0.22334938,14720 -97497,Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C,0,0.5567851,2289 -97498,COc1cnc(-c2ccccn2)[nH]c1=O,0,0.5152886,3026 -97506,O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.29391035,10170 -97519,Cc1cc(C)cc(-n2cc(C(=O)O)c(=O)cc2C)c1,0,0.13857597,20942 -97524,O=[N+]([O-])c1ccc(Oc2cnc3ccccc3n2)cc1,0,0.22564706,14542 -97547,CN(NS(=O)(=O)c1ccc(Cl)cc1)c1nc(C(F)(F)F)nc2ccccc12,0,0.64146155,1281 -97556,Nc1ccc(CSc2ccc(Cl)cc2)cc1,0,0.32978177,8335 -97571,CCOC(=O)NC(=O)C(=CNNc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC,0,0.2102196,15651 -97574,CN(C)C=NC(=O)/C(C#N)=C/c1ccccc1,0,0.44017872,4621 -97578,NNC(=O)c1sccc1OCc1ccc(Cl)cc1,0,0.26668257,11749 -97590,Nc1cncc(C(=O)O)c1,0,0.10108627,22940 -97597,Cc1ccccc1S(=O)(=O)c1cc(C#N)c(=O)[nH]c1N,0,0.47612175,3793 -97598,CN(NS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.42114705,5115 -97604,O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccccc1,0,0.27687442,11149 -97606,CC(=O)Nc1ccc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.48821855,3553 -97610,CC(C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.2641395,11903 -97651,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN,0,0.3446686,7694 -97661,CS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1,0,0.16055863,19483 -97663,Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(F)cc1F,0,0.5711875,2076 -97688,O=C(Nc1ccccc1)c1csc(-c2ccccc2)n1,0,0.42154723,5100 -97697,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3[N+](=O)[O-])cs2)n1,0,0.42163503,5098 -97707,Cc1ccc(SC(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1,1,0.29625162,10049 -97713,O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ncn[nH]1,0,0.36806422,6806 -97722,CCOC(=O)c1sc(-c2ccccc2)nc1C,0,0.26444355,11880 -97738,CC(C)CC(NC(=O)c1cccc(Cl)c1)C(=O)O,0,0.2137316,15398 -97743,COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F,0,0.72792083,644 -97744,O=C(CC1NCCc2ccccc21)Nc1ccc(Cl)cc1,0,0.3655513,6887 -97780,Clc1cccc(Cc2ccc(Cl)nn2)c1,0,0.26440084,11882 -97790,CN(C)C(/C=C/Nc1ccc(Br)cc1)=C(C#N)C#N,0,0.49952754,3334 -97800,CC(=N)c1c(O)c2ccccc2oc1=O,0,0.47210133,3874 -97824,CN(C)c1ccnc(Nc2ccc(F)cc2)c1C#N,0,0.45201275,4357 -97826,CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N,0,0.6088906,1620 -97858,COc1ccccc1/C=N/OC(=O)c1ccc(C)cc1,0,0.6301561,1377 -97869,CC(=O)c1sc(Nc2cccc(C)c2)nc1C,0,0.4792544,3727 -97888,COc1ccc(-c2ccc3ccccc3n2)cc1OC,0,0.6754382,977 -97895,O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1,0,0.18753208,17440 -97907,CNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.31885928,8833 -97908,CN(C)C(/C=C/Nc1cccc(Br)c1)=C(C#N)C#N,0,0.44960934,4412 -97920,COC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C,0,0.39720672,5806 -97931,CCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1,0,0.45855817,4202 -97937,COc1ccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)cc1,0,0.50986737,3143 -97955,CN(C)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.32942453,8346 -97971,Cc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,0,0.39960906,5748 -97982,CN1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.049484998,24112 -97994,COC(=O)Cc1c(O)ccn(CCc2c[nH]c3ccc(OC)cc23)c1=O,0,0.31302673,9152 -97997,COc1ccc(OCC(N)=O)cc1,0,0.11717596,22225 -98004,Cc1cc2ncc(-c3cccc(Cl)c3)cn2n1,0,0.4202833,5142 -98006,CN(C)/C=N/NC(=O)c1ccc(Cl)cc1,0,0.2808366,10919 -98009,Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O,0,0.20007081,16476 -98029,CC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.4010105,5703 -98078,C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.346681,7604 -98080,N/C(=N/O)c1cccn1Cc1ccccc1[N+](=O)[O-],0,0.23593146,13771 -98086,Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,1,0.5539692,2337 -98091,CSc1nnc(N)n1C(=O)Nc1ccc(C)cc1,0,0.13391984,21256 -98123,O=C(O)COc1cnc2ccccc2n1,0,0.091790825,23285 -98134,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.4158501,5255 -98138,CN(C)C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,0,0.28780767,10500 -98154,CCc1ccc(-c2nnn(CCC#N)n2)cc1,0,0.100636795,22960 -98163,O=c1[nH]ncn1-c1ccc(Br)cc1,0,0.26951668,11588 -98169,CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,0,0.294145,10156 -98182,COc1ccc(NC(=O)Nc2nnc(-c3ccccc3F)s2)cc1,0,0.4325772,4819 -98192,Cc1csc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.22102426,14895 -98203,COc1ccc(-c2cn3ccccc3n2)cc1,0,0.38352522,6254 -98210,CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1Cl,0,0.37969214,6376 -98219,CCCn1c(-c2ccc[nH]c2=O)nc2cc(C)c(C)cc21,0,0.52277625,2873 -98231,Cc1ccccc1CNC(=O)C(=O)Nc1nccs1,0,0.21147291,15559 -98233,O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/N1CC2CC(C1)c1cccc(=O)n1C2,0,0.21190499,15525 -98271,CCOC(=O)CN/C=C(\C#N)c1ccc(F)cc1,0,0.3612635,7052 -98283,O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1,0,0.49135643,3489 -98307,O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(F)cc1,0,0.5642644,2174 -98311,CC(c1nc2ccccc2c(=O)[nH]1)N1CCOCC1,0,0.25105068,12722 -98316,N#CC(c1ccc(Cl)nn1)c1c(F)cccc1Cl,0,0.4122207,5354 -98341,CN(C)C(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.4214647,5104 -98364,Cn1c(N2CCOCC2)cc(=O)n(C)c1=O,0,0.14432816,20592 -98367,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)on1,0,0.3662322,6876 -98372,Cc1cccc(C)c1NC(=O)Nc1ccccc1-n1ccnc1,0,0.40566862,5550 -98376,CCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1,0,0.25662652,12370 -98377,CCOC(=O)C(C)Sc1cnccn1,0,0.2818944,10848 -98382,COc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2C)cc1F,0,0.73440874,610 -98388,CCOc1ccc(-c2nc[nH]c2[N+](=O)[O-])cc1,0,0.3545308,7290 -98397,C#CC(C)(C)NC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.41287032,5339 -98407,Cn1c(-c2sccc2OCc2cccc(C(F)(F)F)c2)n[nH]c1=S,0,0.29787025,9964 -98408,Cc1ccc(COc2ccsc2C(=O)NN)cc1,0,0.26136658,12065 -98413,Fc1cccc(Cl)c1-c1nnc2ccc3ccccc3n12,0,0.3900742,6050 -98435,C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.27778852,11094 -98458,Cc1cc(C)n(-c2cccc(F)n2)n1,0,0.13150203,21389 -98473,CN(C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccc1,0,0.3391792,7904 -98487,COC(=O)c1cc(C(=O)OC)[nH]n1,0,0.20986351,15686 -98493,O=C(Nc1ccc(C(F)(F)F)cc1)c1csc(-c2ccncc2)n1,0,0.49328563,3457 -98499,CO/N=C/c1cccn1-c1nccc(OC)c1C#N,0,0.5640612,2180 -98530,C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccncc1,0,0.3284599,8387 -98531,COc1ccnc(-n2cccc2/C=N/O)c1C#N,0,0.5648837,2165 -98539,CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1,0,0.2474419,12993 -98545,CC(=O)OC(C(=O)N1CCOCC1)c1c(F)cccc1F,0,0.059481483,24035 -98570,O=C(c1ccccc1)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1,0,0.4494883,4413 -98615,CCNc1nc(Oc2ccc(C#N)cc2)cc(C(F)(F)F)n1,0,0.4033975,5630 -98618,CCNC(=O)Oc1ccc(-c2csnn2)cc1,0,0.18856673,17367 -98619,C=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21,0,0.2724625,11400 -98633,O=C(O)C1CC(O)CN1c1nc(Cl)ccc1[N+](=O)[O-],0,0.18569475,17592 -98636,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(C)cc2)c1C,0,0.30442297,9582 -98637,COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1OC,0,0.31989455,8771 -98650,Cc1cc(-c2ccccc2)nc(N(C)C)c1S(C)(=O)=O,0,0.5483481,2448 -98660,CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccc(C)cc2)CC1(C)C,0,0.27894747,11030 -98680,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCOC)c1,0,0.18383622,17736 -98697,CCOC(=O)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,0,0.24186328,13392 -98699,CCOC(=O)c1cnc2c(cnn2C)c1Oc1ccc(OC)cc1,0,0.36701566,6847 -98711,Cn1c(Oc2ccc(F)cc2F)c(C=O)c2ccccc21,0,0.59363514,1797 -98714,CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(OC)cc1,0,0.27857336,11054 -98727,CCc1nc(C#N)c(C#N)[nH]1,0,0.57959074,1968 -98736,CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12,0,0.5037173,3260 -98763,NC(=O)Cc1ncc(C(F)(F)F)cc1Cl,0,0.10144159,22924 -98794,CC1CCC(C(C)C)C(=O)/C1=C/c1ccc(N)cc1,0,0.5161731,3005 -98810,Cc1ccc(-c2nc3ccccc3nc2Cl)cc1,0,0.674211,986 -98824,CCn1cc(C(=O)N2CCOCC2)c2ccccc21,0,0.12131609,21992 -98828,Clc1cccc(Cl)c1Cn1ccc(C2CC2)n1,0,0.31388226,9101 -98829,CCOC(=O)C=C(C(=O)OCC)C(=O)OCC,0,0.3093792,9323 -98835,CCCc1ccc(C(=O)/C=C/N(C)C)cc1,0,0.49007064,3512 -98850,Clc1ccc(Cn2ccc(C3CC3)n2)cc1,0,0.32109565,8712 -98864,O=Cc1cccn1-c1nccc(-c2ccco2)n1,0,0.59953445,1740 -98868,CNC(=O)c1cc2c(s1)-c1ccccc1CC2,0,0.49810043,3361 -98876,O=C(O)COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1,0,0.3468248,7599 -98883,Cc1[nH]c(=O)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,0,0.5837089,1919 -98911,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1,0,0.3414009,7819 -98913,CCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.48520756,3606 -98932,COc1cc2ncnc(NCc3ccco3)c2cc1OC,0,0.4997832,3324 -98937,COC(=O)C(C)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.25103045,12723 -98952,C/C(=C\C(=O)c1ccc(Cl)s1)N(C)C,0,0.39958146,5749 -98985,CC(=O)Nc1ccc(C2CN(C)CC2C(=O)c2ccc(Cl)cc2)cc1,0,0.3318191,8228 -99008,COc1ccccc1CNC(=O)C1(NC(=O)Nc2ccc(C)cc2)CCCCC1,0,0.22200532,14819 -99015,N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1,0,0.29714265,10008 -99081,COC(=O)Cc1c(OC)ccn(CCc2c[nH]c3ccccc23)c1=O,0,0.3008727,9786 -99084,CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.20526248,16029 -99087,O=C1CC(c2c(F)cccc2Cl)C(n2cncn2)C(O)=C1C1NCCc2ccccc21,0,0.62879616,1393 -99116,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C12C(=O)N(C)c1ccccc12,0,0.4105289,5416 -99128,CN(C)/C=C/C(=O)c1cc(F)cc(C(F)(F)F)c1,0,0.38244593,6289 -99158,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccccc1Cl,0,0.35793874,7160 -99169,O=C(c1cc2cc(C(F)(F)F)ccc2s1)N1CCOCC1,0,0.17227371,18606 -99170,CN(C)/C=N/c1nc2nccc(-c3ccccc3)n2n1,0,0.36253035,6985 -99173,CN(C)/C=N/c1nc2nccc(-c3ccccn3)n2n1,0,0.29982913,9846 -99200,CN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N,0,0.5671555,2134 -99201,CCOC(=O)c1sc(-c2ccccn2)nc1C,0,0.36676136,6860 -99209,Cc1ccc2c(=O)oc(N(C)C)nc2c1,0,0.43697122,4693 -99219,Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)cc1C,0,0.2837463,10737 -99231,Nc1ccc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.19738473,16680 -99251,O=C(NNC(=O)c1c(F)cccc1F)c1sccc1-n1cccc1,0,0.3594334,7123 -99252,CSC(=NC#N)N1CCN(C(=NC#N)SC)CC1,0,0.28877518,10449 -99264,CNC(=S)N(C)[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO,0,0.47665274,3782 -99266,CC(=O)OC[C@H]1COc2ccc3ccccc3c2[C@H]1N(C)C(C)=O,0,0.24631473,13074 -99277,COCCN1C(=O)NC(=O)/C(=C\c2ccc(Br)cc2)C1=O,0,0.51708436,2991 -99278,COC(=O)Cc1c(O)ccn(CCc2c[nH]c3ccccc23)c1=O,0,0.26204208,12033 -99281,CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12,0,0.31402844,9095 -99288,COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1,0,0.32274646,8647 -99290,COC(=O)c1cc(=O)n(Cc2ccco2)c(=Nc2ccc(F)cc2)s1,0,0.31801152,8892 -99308,CNC(=O)NC(=S)NC(=O)c1cccc(Cl)c1,0,0.26141936,12063 -99309,CC(=O)c1sc(-c2ccccc2Cl)nc1C,0,0.40122122,5695 -99355,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccccc1,0,0.468193,3967 -99360,Cc1cccc(NC(=O)c2csnn2)n1,0,0.28708237,10543 -99369,CCc1cccc(C)c1NC(=S)N1CCCCC1c1cccnc1,0,0.28556064,10636 -99374,CC(Oc1ccc(Cl)cc1)c1ccnc(N)n1,0,0.34490386,7683 -99396,CCc1cccc(CC)c1NC(=O)c1ccc(-n2cncn2)nc1,0,0.28155282,10876 -99407,COC(=O)c1cc(Sc2c(Cl)cccc2Cl)ccn1,0,0.4608272,4146 -99432,Cc1cccc(C)c1N1CCN(c2n[nH]c(N)n2)CC1,0,0.38863122,6098 -99435,O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,0,0.3929392,5955 -99474,COc1ccc(C(=O)C2CN(C)CC2c2ccc(Cl)cc2)cc1,0,0.36282384,6974 -99480,Cc1nnc(-c2ccccc2)[nH]c1=O,0,0.29719582,10000 -99512,CSc1nnc(C)c(/C=C/Nc2ccc(F)cc2F)n1,0,0.3669512,6849 -99539,CC(Oc1ccccc1)c1ccnc(N)n1,0,0.28683642,10552 -99544,CC(C)(C)Sc1ccc(/C=N/O)cc1[N+](=O)[O-],0,0.38596284,6175 -99546,Cc1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.47331345,3848 -99555,COc1ccc(C(=O)N/N=C/C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)cc1,0,0.71258926,716 -99567,COC(=O)CCCSc1nccn1-c1ccccc1,0,0.2245806,14613 -99576,CC(Oc1ccccc1)c1ccn[nH]1,0,0.28649214,10575 -99578,COc1ccc(CCNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1OC,0,0.18855894,17368 -99598,O=C(O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F,0,0.17412917,18471 -99607,O=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CO2,0,0.22148491,14858 -99617,CN(C)/C=C/C(=O)c1cnc2n(c1=O)CCS2,0,0.27273571,11384 -99633,CN(C)CCCNC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,0,0.21274298,15469 -99638,COc1ccc(-c2cnc[nH]2)cc1,0,0.31670818,8969 -99645,C=CCSc1nnc(COc2ccc(=O)n(-c3ccccc3)n2)n1CC,0,0.22396106,14676 -99656,N#Cc1cc2c([nH]c1=O)CCCC2,0,0.37090802,6695 -99659,Cc1ccccc1CSc1nc(C(C)(C)C)cc(=O)[nH]1,0,0.2521104,12642 -99663,CCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CC,0,0.23469049,13860 -99680,Cc1ccc(/C=C/c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1,0,0.6718864,1007 -99683,COc1cccc(C(=O)NNC(=O)c2sccc2-n2cccc2)c1,0,0.30200818,9726 -99710,Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N,0,0.39650938,5829 -99714,Cc1ccc(Oc2ccc(C=O)cn2)cc1,0,0.48868686,3535 -99723,Cc1onc(-c2c(F)cccc2Cl)c1C(N)=S,0,0.38372144,6250 -99731,C#CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.24583754,13104 -99736,CN(c1c(C#N)c(C(F)(F)F)nn1C)N(S(C)(=O)=O)S(C)(=O)=O,0,0.22996515,14211 -99738,CC(C)(C)OC(=O)N(Cc1ccccc1)S(C)(=O)=O,0,0.25260934,12599 -99776,CN(C)/C=N/S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.19902238,16560 -99784,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3ccc(Cl)cc3)ccc21,0,0.34443143,7707 -99802,Nc1n[nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12,0,0.6038099,1690 -99818,CC(=O)C(=Cc1ccc(C(=O)O)cc1)C(C)=O,0,0.20577878,15990 -99838,CCOc1ccc(/C=C/C2=NNC(=O)CC2)cc1,0,0.45744583,4225 -99861,COc1cccc(C(=O)C2CN(C)CC2c2ccc(Cl)cc2)c1,0,0.33256057,8204 -99870,O=C(NC1CC1)c1cc2c(F)cccc2s1,0,0.31092158,9255 -99883,Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21,0,0.61750793,1532 -99888,Cn1cccc1/C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.2495934,12824 -99919,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.19584668,16803 -99960,CC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2,0,0.19982092,16503 -99968,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccc(F)cc1,0,0.25286743,12584 -99975,CN1CCN(c2ccccc2NC(=O)c2c(F)cccc2F)CC1,0,0.37397084,6573 -100034,COc1ccc(-c2nc(-c3ccccn3)ncc2S(C)(=O)=O)cc1,0,0.6218924,1470 -100038,O=[N+]([O-])c1cccnc1N1CCN(c2ccc(F)cc2)CC1,0,0.32489717,8556 -100087,CC(=O)c1nc2ccccc2n1CCc1ccccc1,0,0.33535364,8080 -100105,CNc1c([N+](=O)[O-])cnn1-c1ccccc1F,0,0.3050764,9547 -100124,NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.18557386,17600 -100125,CC(O)CNc1cnccn1,0,0.3210934,8714 -100160,Cc1cccc(C(=O)Nc2ccnc(-c3ccncc3)n2)c1,0,0.30024892,9817 -100185,Nc1nc(Cl)c(C=O)c(N2CCCCC2)n1,0,0.36068344,7086 -100219,Cc1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.30883366,9348 -100235,CCOC(=O)Cn1ccc(-c2ccccc2)c(C#N)c1=O,0,0.34904543,7506 -100240,O=C(Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.31529674,9040 -100248,O=C(/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1)N1CCOCC1,0,0.42271617,5076 -100265,Nc1nc2n(n1)C(=O)CC(c1ccccc1[N+](=O)[O-])N2,0,0.22333193,14722 -100298,CC(=O)c1ccc2noc(-c3ccc(C)cc3)c2c1,0,0.60749704,1639 -100308,N#Cc1ccccc1Oc1ccccc1C=O,0,0.52102435,2909 -100339,FC(F)c1nnc2c(Cl)cc(C(F)(F)F)cn12,0,0.25811931,12298 -100343,Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.59538794,1779 -100346,CC(Oc1cccc(Cl)c1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.3727475,6630 -100364,CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.28309733,10779 -100378,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1sccc1-n1cccc1,0,0.37019366,6724 -100380,O=C(NNS(=O)(=O)c1ccccc1F)c1sccc1-n1cccc1,0,0.33904022,7909 -100407,COc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17565587,18367 -100426,Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CCCC3=O)CC2)cc1,0,0.18149689,17917 -100434,CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1,0,0.36476234,6911 -100440,O=C(Nc1cccn2ncnc12)c1cccc(C(F)(F)F)c1,0,0.35340598,7331 -100445,Cn1nnc2ccccc2c1=O,0,0.17210117,18615 -100461,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1Cc1ccc(F)cc1,0,0.43885496,4646 -100484,Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.34792545,7558 -100497,COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1,0,0.30856624,9365 -100526,On1c(-c2ccc(Cl)cc2)nc2ccccc21,0,0.5559309,2303 -100549,CCNC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.16793616,18917 -100561,C=CCn1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1=O,0,0.23519985,13828 -100586,Nc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1,0,0.40777925,5486 -100591,COc1ccc(NC(=O)/C=N/O)cc1,0,0.4566468,4245 -100605,Brc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1,0,0.6078103,1635 -100629,Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1,0,0.28295654,10783 -100635,CCc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.29863754,9923 -100658,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1,0,0.28504685,10666 -100702,COc1ccc(CSc2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.37315857,6603 -100717,CC(=O)N1CC2([N+](=O)[O-])CN(C(C)=O)CC([N+](=O)[O-])(C1)C2(C)C,0,0.32357678,8605 -100743,O=C(NC1CC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.26501033,11840 -100749,C=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC,0,0.15168518,20098 -100750,Cc1ccc(-n2ncc(Br)c(Br)c2=O)cc1,0,0.43479678,4755 -100752,c1ccc(-c2csc(N3CCSCC3)n2)cc1,0,0.2536497,12535 -100777,COc1cnn(-c2ccc(F)cc2)c(=O)c1Br,0,0.33314088,8181 -100783,Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(Cl)cc3)no2)cc1,0,0.50960773,3145 -100803,CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(OCCCF)cc2)cc1,0,0.68789697,896 -100818,O=C(O)c1ccc(Cl)c(N2C(=O)Nc3ccccc3N2O)c1,0,0.14577626,20499 -100837,Cc1nc2ccc(NC(=O)/C=C/C(=O)O)cc2nc1C,0,0.5854407,1897 -100854,COc1ccc(NC(=O)CSc2nncc3ccccc23)cc1,0,0.29954445,9870 -100856,CSC(=S)NCc1cccnc1,1,0.1981309,16620 -100865,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1,0,0.90488786,51 -100869,COC(=O)c1sccc1Oc1c(Cl)cccc1[N+](=O)[O-],0,0.51957947,2932 -100870,COc1cc(C(=O)OCCc2c(C)nc3nc[nH]n3c2=O)cc(OC)c1OC,0,0.45506015,4288 -100886,Cc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1,0,0.2524486,12618 -100908,O=C1CC(C(=O)Nc2ccc(Cl)cc2)n2ncnc2N1,0,0.2180785,15076 -100917,CC(Oc1ccc(F)cc1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.38226122,6293 -100927,CCOC(=O)CSc1nc(=O)n2ccc(C)cc2n1,0,0.16722924,18971 -100933,O=c1[nH]c(SCc2ccccc2)nc2ccsc12,0,0.21321122,15438 -100937,COc1cc(/C=N/NC(=O)c2cn(-c3cccc(C)n3)cn2)ccc1O,0,0.5857895,1893 -100945,CCN(CC)C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1,0,0.1357835,21140 -100969,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccccc1Cl,0,0.23791532,13652 -101000,O=C(Nc1ccccc1[N+](=O)[O-])C1(c2ccccc2)CCOCC1,0,0.3220847,8676 -101011,NC(=O)c1ccc(C(F)(F)F)n(Cc2ccc(F)c(F)c2)c1=O,0,0.25484765,12466 -101014,Cc1ccc(-c2csc(CC(N)=O)n2)cc1,0,0.14031702,20848 -101015,Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)c(F)cc1Cl,0,0.531646,2713 -101024,COc1ccc(Oc2c(C(=O)O)cnc3c2cnn3C)cc1,0,0.14905359,20294 -101045,C=CCNC(=O)c1cc(Cl)cc(Cl)c1,0,0.2593481,12197 -101048,COc1cccc(-n2nc(C(N)=O)c(O)cc2=O)c1,0,0.5317189,2711 -101075,O=C(NNS(=O)(=O)c1ccccc1)C1CC(c2cccnc2)=NO1,0,0.25468925,12473 -101084,COC(=O)c1cn(-c2cccc(C)n2)cn1,0,0.19729497,16687 -101090,COc1ccc(C2CC2C(C)=O)cc1,0,0.22018589,14945 -101141,CSc1nc2sccc2c(=O)[nH]1,0,0.20535968,16023 -101147,CCCCOc1ccccc1/C=N/NC(=O)CC#N,0,0.6063957,1656 -101150,CCC(C)NC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1,0,0.12086586,22025 -101163,CCOC(=O)c1cnc2c(C#N)cnn2c1N,0,0.31749555,8922 -101184,COC(=O)/C=C/c1ccc(-n2ccnc2)cc1,0,0.6351356,1332 -101188,O=C(O)CN1C(=O)CS/C1=N\n1cnnc1,0,0.093790896,23215 -101191,NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.68751746,901 -101194,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)Nc1cccc(Cl)c1C,0,0.32560608,8521 -101199,Cc1cccc(NC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)c1,0,0.39861152,5772 -101214,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccccc1,0,0.4695338,3939 -101229,CC1CCCCN1Cc1ccc(Cl)nc1,0,0.24957325,12827 -101253,COC(=O)c1nn(-c2ccc(C)cc2)ccc1=O,0,0.2856409,10629 -101275,OCCN1CCN(CC(O)C(F)(F)F)CC1,0,0.25034901,12765 -101281,Nc1ccc(C(=O)N/N=C\C=C\c2ccc([N+](=O)[O-])cc2)cc1,0,0.5917292,1816 -101311,CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O,0,0.12124167,21995 -101326,O/N=C/c1ccn(-c2ccc(Br)cc2)c1,0,0.5583052,2264 -101363,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(=O)(=O)O)cc2)n1,0,0.37713262,6471 -101399,Cc1nn2c(-c3ccncc3)ccnc2c1Cl,0,0.432832,4810 -101401,Cc1ccc(-c2cnc3cc(C)nn3c2)cc1,0,0.45827222,4205 -101426,NC(=S)/N=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.4036666,5618 -101431,Cc1cc(N2CCOCC2)n2cc(-c3ccccc3)nc2n1,0,0.27181882,11441 -101451,COC(=O)c1sccc1NC(=O)CSc1ccccc1N,0,0.16877864,18855 -101453,O=C(O)Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.18365267,17751 -101466,CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1,0,0.20315331,16209 -101469,N#CC(Sc1ccccn1)c1ccc(Cl)cc1,0,0.30711272,9440 -101484,Cc1cccc(-c2n[nH]c(=S)n2C)c1,0,0.21047688,15630 -101485,S=c1[nH]c(-c2ccc(Cl)cc2)cs1,0,0.41527638,5270 -101486,O=S1(=O)CCN(C(CCO)c2cccc(C(F)(F)F)c2)CC1,0,0.17794614,18179 -101491,COC(=O)c1cccc(N)c1CN1CCN(c2c(C)cccc2C)CC1,0,0.45695904,4232 -101497,O=c1cc(O)c2ccccc2n1Cc1ccccc1F,0,0.3634877,6949 -101501,O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.58664924,1879 -101510,CN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl,0,0.26613614,11775 -101519,Cc1cc(C(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.45637286,4248 -101520,CC(=O)C(Cc1cccc(F)c1)(Cc1cccc(F)c1)C(C)=O,0,0.26672205,11745 -101533,Cc1cccc(C)c1-n1c(C)nn(Cc2ccc([N+](=O)[O-])cc2)c1=O,0,0.2765284,11170 -101572,CO/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.34444574,7706 -101576,Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.32675293,8469 -101581,CC(=O)Nc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.17901582,18087 -101587,COC(=O)C1CCN(c2cc(Cl)nc(N)n2)CC1,0,0.26570177,11805 -101627,COc1cnc(-c2ccccc2)nc1OC,0,0.19728975,16688 -101646,CC(C)(C)c1ccc(CN2C(=O)CSC2=O)cc1,0,0.24023163,13494 -101661,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.20299336,16225 -101667,COc1cnc(-c2ccccc2)nc1Sc1ccccc1,0,0.40955994,5443 -101689,COc1ccc(Nc2cc(Cl)nc(N)n2)cc1OC,0,0.53348774,2673 -101690,NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1,0,0.1871557,17474 -101719,Cc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1,0,0.21334244,15430 -101725,CC(C)(C)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1,0,0.25009692,12788 -101726,Cc1onc(CO)c1C(=O)Nc1nccs1,0,0.29348147,10192 -101738,CO/N=C/C(C#N)=C/c1ccc(OC)cc1,0,0.700739,792 -101747,C=CCNC(=O)CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.28498948,10669 -101765,COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)cc1,0,0.30626115,9476 -101785,CSc1nc(Cl)cc(N2CCOCC2)n1,0,0.26364306,11940 -101786,Cc1ccc(N2C(=O)C3CC3C2=O)cc1,0,0.18932866,17316 -101800,CCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C,0,0.19755715,16668 -101853,Cc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1,0,0.30549043,9525 -101949,COc1ccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.410934,5397 -101952,Nc1ccc(CNc2ncn[nH]2)cc1,0,0.23562892,13793 -101957,COc1ccccc1NC(=O)Nc1nnc(CC(=O)Nc2cccc(C)c2)s1,0,0.36243433,6992 -101959,O=C(Nc1nnc(CC2=CCCCC2)s1)Nc1ccccc1F,0,0.31575945,9020 -101967,O=C(c1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.16816956,18898 -101983,Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)cc1,0,0.7400493,576 -102000,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1O,0,0.31606275,9002 -102006,C=CCc1cccc2cc(C(=O)Nc3cccc(C(=O)O)c3)c(=O)oc12,0,0.29623485,10050 -102014,CC(=O)c1c(C(=O)O)c2ccccc2[nH]c1=O,0,0.19035177,17246 -102020,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.33758348,7969 -102036,NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.12843803,21582 -102054,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1,0,0.10755006,22673 -102060,O=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1,0,0.5707295,2081 -102063,CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.24530952,13139 -102073,CN(C)c1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1,0,0.12956482,21497 -102090,COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O,0,0.3684965,6786 -102094,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=O)o1,0,0.7604879,458 -102114,Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1,0,0.5409179,2546 -102134,O=[N+]([O-])c1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.20263132,16250 -102169,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)cc4C)C3SC2)s1,0,0.058963865,24042 -102186,CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2oc(C)cc2nc1=O,0,0.6041364,1681 -102192,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCNC(C)=O)c(=O)[nH]c2c1,0,0.13643938,21097 -102194,CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.2271911,14432 -102219,CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.16747253,18956 -102240,CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)cc1,0,0.59026134,1831 -102301,O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2ccccc2)cc1,0,0.22836803,14335 -102313,O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccc(F)cc1,0,0.30419844,9592 -102336,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.12818211,21597 -102355,COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)cc1,0,0.5018233,3290 -102367,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3c(F)c(F)c(F)c(F)c3F)n12,0,0.44241866,4569 -102374,COc1cc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC,0,0.3099693,9298 -102383,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccoc3)C2=O)cc1,0,0.5757508,2011 -102385,NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1,0,0.33295292,8193 -102395,CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1O,0,0.27569827,11225 -102428,CC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1,0,0.20660476,15924 -102431,CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1,0,0.28776544,10505 -102458,COc1ccc(OC)c(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c1,0,0.15997688,19531 -102494,O=C(NCc1cccs1)c1cc(-c2ccc(O)cc2)on1,0,0.4332986,4797 -102495,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,0,0.40047786,5727 -102499,CCCCN(CC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.16152829,19421 -102508,COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.50949675,3148 -102530,CCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21,0,0.5582342,2265 -102531,CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.33451834,8121 -102532,O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1ccccc1Br,0,0.44857585,4437 -102558,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1O,0,0.9109836,43 -102567,Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,0,0.369226,6761 -102593,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.52376026,2853 -102606,Nc1ccc2nonc2c1[N+](=O)[O-],0,0.37609985,6513 -102627,O=c1[nH]c(Nc2ccc3c(c2)OCCO3)nnc1Cc1ccccc1,0,0.44003087,4622 -102659,Cc1ccccc1NC(=O)NC(N)=O,0,0.1480313,20360 -102661,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC,0,0.20694204,15903 -102669,O=C(O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.16536312,19115 -102697,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.12659095,21688 -102715,CCOc1ccc(Nc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1,0,0.42366385,5051 -102738,COc1ccc(O)c(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)c1,1,0.74571335,542 -102757,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.45557842,4275 -102761,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)c4ccc(C)c(C)c4)sc3c2c1,1,0.7515009,507 -102834,CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1C)c1cc(O)ccc1O2,0,0.39020658,6042 -102835,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1Cl,0,0.3726277,6633 -102839,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1,0,0.06651127,23940 -102840,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1,0,0.11487223,22332 -102872,COc1ccccc1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.1194276,22098 -102883,Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-],0,0.69257885,856 -102886,CC(=O)Nc1ccc(/C=N\NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.32282075,8643 -102888,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)s1,0,0.18330011,17786 -102890,COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2OC)cc1OC,0,0.27827466,11068 -102904,O=C(O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)cc1,0,0.76656514,434 -102908,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(F)cccc1Cl,0,0.32146224,8697 -102921,CC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3,0,0.20254019,16261 -102926,COc1cc(O)c(/C=N/NC(=O)c2ccncc2)c(OC)c1[N+](=O)[O-],0,0.8017481,282 -102928,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.0842303,23524 -102936,Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1,0,0.4806294,3700 -102970,Cc1ccccc1Cn1c(C)cc(C)c(C#N)c1=O,0,0.5680673,2125 -102973,O=C(O)CCN=Cc1c(O)c2ccccc2oc1=O,0,0.25543463,12435 -102996,CCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O,0,0.14970647,20247 -103019,Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21,0,0.23707536,13701 -103023,CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.2505645,12756 -103028,COc1ccc(OC)c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.12449066,21812 -103049,CCOCCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.2574161,12332 -103063,CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O,0,0.69406396,845 -103065,Cc1cc(C)n(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)n1,0,0.3150424,9055 -103078,CC(=O)Cc1nsc(NC(=O)c2cccc(F)c2)n1,0,0.2768398,11152 -103082,O=C(O)CCCn1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O,0,0.18500058,17648 -103083,Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1,0,0.22060367,14919 -103125,CCc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.45033824,4395 -103138,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.25329334,12559 -103153,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1,0,0.10084448,22953 -103162,Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,0,0.53253496,2694 -103176,COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.30753893,9414 -103197,COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,0,0.75348103,497 -103198,CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O,1,0.50722075,3179 -103207,COc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.57349676,2039 -103232,Cc1nnc2sc(SCC(=O)N3CCc4ccccc43)nn2c1=O,0,0.083423875,23556 -103258,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1C,0,0.24472779,13174 -103260,Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cc1,0,0.2750788,11257 -103265,Cn1cc(C(N)=O)c2ccccc21,0,0.19509952,16860 -103266,COc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1,0,0.20542824,16015 -103282,C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,0,0.779263,371 -103289,CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2,0,0.34635147,7616 -103294,NC(=O)c1c[nH]c2ccccc12,0,0.2794356,10999 -103339,Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.22179809,14833 -103349,Cc1ccc2cc(CCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)c(=O)[nH]c2c1,0,0.66096693,1096 -103384,COc1cc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc(OC)c1,0,0.16089007,19465 -103392,CC(C)[C@H]1CN=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.08930652,23367 -103404,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cccs3)cc12,0,0.38029364,6358 -103413,Cc1ccccc1CN1CCc2c(OCC(=O)N3CCCCC3)cccc2C1=O,0,0.15582947,19819 -103415,Cc1ccc(C(=O)NCCN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.40743685,5499 -103422,O=C(CCC1CCCCC1)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.15367648,19959 -103460,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.15106258,20152 -103462,O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2[nH]ncc12,0,0.23521245,13825 -103471,Cc1ccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1,0,0.19571942,16814 -103474,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.38197312,6300 -103488,Nc1c(-c2ccsc2)cnc2ncnn12,0,0.32704812,8456 -103494,COc1cc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)c(Cl)cc1Cl,1,0.60396594,1684 -103535,O=C(O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.09833526,23035 -103547,Cn1ncc2cc(NC(N)=S)ccc21,0,0.2676417,11694 -103567,Cc1ccc(COc2ccsc2C(=O)O)cc1,0,0.15132023,20135 -103575,O=C1NC(=O)C(=Cc2ccccc2Oc2ccc(F)cc2)C(=O)N1,0,0.5974129,1762 -103584,Cc1ccc(Cn2ccc(O)c(Cc3ccccc3)c2=O)cc1,0,0.52175033,2895 -103593,Cc1cccc(NNC(N)=S)c1,0,0.30705103,9445 -103610,Cc1sc(Cc2nc(O)cs2)nc1-c1ccccc1,0,0.5604425,2236 -103615,CC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,0,0.22919619,14271 -103619,O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1,0,0.31328008,9144 -103661,CS(=O)(=O)c1ccc(-c2cn3cc(C(=O)O)ccc3n2)cc1,0,0.31628385,8988 -103673,CNC(=S)NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1,0,0.3839603,6239 -103675,COc1ccc(-c2cc(C(=O)Nc3ccccc3)on2)cc1,0,0.4569162,4238 -103677,O=C1NC(=S)S/C1=C\c1coc2ccccc2c1=O,0,0.23892608,13588 -103678,O=C(O)c1ccc(N2CCS(=O)(=O)CC2)cc1,0,0.11567747,22298 -103679,Cc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1C(=O)O,0,0.16139282,19435 -103681,COc1ccc(NC(=O)N/C=C/c2ccco2)cc1,0,0.53470737,2654 -103687,N#Cc1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.32813227,8401 -103709,O=C(Nc1nc(=O)[nH]s1)c1ccccc1,0,0.23228365,14034 -103715,O=c1[nH]cc(S(=O)(=O)c2ccccc2)[nH]1,0,0.26381373,11933 -103745,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.15002045,20219 -103774,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC2CC2)n[nH]1,0,0.27197295,11425 -103783,C[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1,0,0.08061715,23636 -103811,CC(=O)n1cc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.08088354,23630 -103835,O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.2623076,12015 -103841,O=C(O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.11458259,22353 -103844,COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1,0,0.5082087,3170 -103859,CCN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13332179,21294 -103871,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.13879168,20930 -103892,CCCN(CCC)c1ccc(C(O)c2nnc(-c3ccccc3)o2)cc1,0,0.35266513,7358 -103893,CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,0,0.14417666,20605 -103898,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1,0,0.49319836,3459 -103904,COCCNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.30212182,9714 -103916,CC(C)(C)[C@H]1C=C(C(=O)N2CCOCC2)O[C@@H](OCCCCO)C1,0,0.12013536,22062 -103919,CCO[C@@H]1OC(C(=O)O)=C[C@H](C2CC2)[C@H]1CCCO,0,0.12603879,21719 -103932,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.13573617,21142 -103945,O=C(O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.066499345,23941 -103958,CC(C)C(=O)OCC(=O)NCc1ccccc1Cl,0,0.17050298,18719 -103963,C=CCOC(=O)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1,0,0.21896428,15033 -103972,CCc1ccc(OCC(=O)NNC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,0,0.27590883,11204 -103980,C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.18766026,17427 -103989,Cc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)n1N,0,0.5901025,1834 -103991,Cc1c(-n2c(SCC(N)=O)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.11684949,22239 -103998,C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.25944766,12186 -104005,Cc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1,0,0.18026157,18001 -104026,COc1ccc(OCC(O)Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.15371084,19957 -104034,CCN(CC)CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,0,0.47199923,3876 -104056,CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.24790795,12956 -104069,CC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1,0,0.30545253,9527 -104071,COc1ccccc1C(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.20581089,15985 -104073,O=C1OCCC1Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1,0,0.30730388,9426 -104089,C=CCNC(=O)COc1ccccc1C#N,0,0.26741695,11706 -104096,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1C,0,0.13195702,21367 -104107,C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1,0,0.17187928,18631 -104120,Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1C,0,0.3082781,9376 -104199,O=C(Cn1cnc([N+](=O)[O-])n1)NCCO,0,0.17673697,18283 -104205,CC(=O)Nc1nc(CCl)cs1,0,0.7366372,598 -104216,CCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.12510087,21776 -104250,CC1CCCCN1C(=O)CSc1nc2ccccc2[nH]1,0,0.1284915,21574 -104252,N#Cc1ccccc1NC(=O)CN1CC=C(c2ccccc2)CC1,0,0.26073515,12101 -104266,CNC(=O)COC(=O)c1cc2c(s1)CCCC2,0,0.18240206,17851 -104282,Cc1ccccc1CN(C)CC(=O)NC(C)CCc1ccccc1,0,0.26392648,11918 -104318,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C(C)C)c1,0,0.52236855,2878 -104345,CCN(C(=O)CSc1nc2ccccc2n1CC)C1CCS(=O)(=O)C1,0,0.09891558,23014 -104361,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,0,0.49596328,3403 -104383,Cc1cccc(N2CCC(N=CN(C)C)=N2)c1,0,0.25313395,12567 -104385,CCN(CC)c1ccc(/C=C/C(=O)c2cccnc2)cc1,0,0.8223899,219 -104400,Cc1ccccc1-n1nc(C)c(N=O)c1N,0,0.40652305,5529 -104412,Cc1ccccc1OCCC(=O)OCC(=O)NC(C)c1ccccc1,0,0.1526386,20038 -104431,COc1ccc(C(=O)Cn2ccsc2=NC(C)=O)cc1,0,0.28197277,10842 -104454,COc1ccccc1NC(=O)Nc1c(C)nn(C)c1C,0,0.23393714,13907 -104456,CCOP(=O)(/C(C#N)=C(\C)O)c1ccccc1,0,0.2891248,10428 -104465,O=C(COC(=O)c1cncc(Br)c1)NCc1ccc(F)cc1,0,0.15283388,20027 -104469,COC(=O)CNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.12576926,21739 -104472,COc1ccc(C(C)=O)cc1COc1nc(C)nc2ccccc12,0,0.6376618,1314 -104474,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)c1,0,0.10796,22656 -104476,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Br)cc2)NC(=S)N1c1ccccc1,0,0.20052004,16433 -104488,COc1cc(CCC(=O)Nc2nnc(-c3cccnc3)s2)cc(OC)c1OC,0,0.2754069,11243 -104527,COc1ccccc1NC(=O)COC(=O)C1CC2C=CC1C2,0,0.1262418,21713 -104549,COCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21,0,0.10859811,22624 -104553,OC(COC(c1ccccc1)c1ccccc1)CN1CCOCC1,0,0.24434724,13194 -104561,Cn1cccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1,0,0.13883598,20926 -104571,CCCCNC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.28772247,10508 -104572,CN(CC(=O)Nc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1,0,0.27994865,10980 -104584,CCc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.3243817,8573 -104638,COc1ccc(CCNC(=O)CSc2ccc(Br)cc2)cc1OC,0,0.1566773,19751 -104654,COc1ccc(CNC(=O)CSc2nnc(-c3cccnc3)n2N)cc1,0,0.12847735,21576 -104657,CCN(C(=O)C(C)Cl)c1ccccc1,0,0.27976236,10991 -104662,O=C(COC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-],0,0.21422203,15361 -104675,CCOC(=O)C1CCCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1,0,0.3225913,8652 -104725,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCc1ccc(F)cc1,0,0.30217195,9708 -104743,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.36106434,7063 -104773,Cc1ccc(C)c(NC(=O)c2c(Cl)nc3ccccn23)c1,0,0.5615408,2220 -104814,CCOC(=O)c1c(C)c[nH]c1C,0,0.25706685,12349 -104846,Cc1cc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)cc1Br,0,0.08957838,23356 -104861,CCCOc1ccc(/C=N/Nc2ccccn2)cc1OC,0,0.39651167,5828 -104879,Cc1ccc(-c2nn(-c3ccccn3)c(=O)c3ccccc23)cc1,0,0.57004184,2093 -104903,CC(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,0,0.14625165,20468 -104929,COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCCN1CCOCC1,0,0.5594498,2248 -104944,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)C(C)C)c1,0,0.4067587,5518 -104976,O=C(NCc1ccc(F)cc1)Nc1cccc(Cl)c1,0,0.21117017,15580 -104997,CCN(CC)C(=O)CSc1ncnc2sccc12,0,0.15602805,19801 -105011,NC(=O)COC(=O)CSc1ccc2ccccc2c1,0,0.17299047,18557 -105021,CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.18861683,17362 -105026,CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1,0,0.37224743,6651 -105080,CCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1,0,0.43698338,4692 -105116,C/C(=N\NC=O)c1ccncc1,0,0.42623067,4986 -105123,C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC)cc2)c1C,0,0.16407892,19227 -105146,O=C(Cc1ccccc1F)Nc1ccccc1-c1ccccc1,0,0.34370577,7734 -105155,CCOc1ccccc1OCCCC(=O)Nc1nc2ccccc2[nH]1,0,0.60827667,1628 -105157,O=C(NCc1ccc(F)cc1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.066400915,23943 -105179,Cc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1C,0,0.21618207,15201 -105184,CCN(CC(=O)Nc1ccccc1Br)C1CCCCC1,0,0.24443895,13192 -105192,Cc1ccc(-c2nc3cc(Br)cnc3nc2-c2ccc(C)cc2)cc1,0,0.7514369,509 -105203,CC(C)CC(NC(N)=O)C(=O)NCCc1ccc(Cl)cc1,0,0.22320181,14734 -105207,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.20822223,15803 -105214,CC1CCCC(NC(=O)CSc2ccc(F)cc2)C1C,0,0.12651175,21696 -105217,COc1ccc(CC(=O)NCCc2ccc(Cl)cc2Cl)cc1,0,0.29093775,10342 -105220,COc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)cc(OC)c1,0,0.22590958,14527 -105227,CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl,0,0.17616585,18326 -105249,N#Cc1c(NC(=O)CCCl)sc2c1CCCCC2,0,0.742846,561 -105269,CCC1CCCCN1C(=O)CSc1nc(C)cc(C)n1,0,0.1716911,18642 -105275,CCCCNC(=S)N/N=C/c1sccc1C,0,0.62514734,1444 -105296,O=C(COC(=O)c1ccccc1Br)Nc1ccccc1F,0,0.17261796,18583 -105315,CCOc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCCO3)CC1=O,0,0.32533568,8537 -105321,Cc1cc(C)nc(N/N=C/c2cccc(Cl)c2)n1,0,0.63091683,1366 -105342,C/C(=N\NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2,0,0.3231243,8634 -105344,Cc1cc(C)c(OCCCCN2CCC(C)CC2)c(Br)c1,0,0.25312877,12568 -105347,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccc(Br)cc1,0,0.42331567,5060 -105362,CC(C)CNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O,0,0.15924902,19585 -105363,CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(C)ccc23)C1,0,0.23225221,14037 -105372,CCCCC(CC)CNC(=O)C(=O)C1C(=O)Nc2ccccc21,0,0.23127411,14115 -105402,Cc1ccccc1C(=O)OCC(=O)NCc1cccs1,0,0.14107189,20803 -105420,CCN(CC)c1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.13671686,21080 -105477,COc1cc(C(=O)N/N=C/c2ccccn2)cc(OC)c1OC,1,0.74490327,545 -105494,COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C,0,0.17532118,18385 -105507,CN(C)C(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1,0,0.17496361,18415 -105514,O=C(COC(=O)c1c(Cl)cccc1Cl)NC1CCCCC1,0,0.15730424,19712 -105539,CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.5831994,1927 -105540,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1,0,0.17435528,18456 -105552,CC(=O)c1sc(NC(=O)c2ccccc2C)nc1C,0,0.398485,5776 -105574,Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1N,0,0.638698,1303 -105589,COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1,0,0.45923203,4190 -105634,CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1,0,0.40701628,5510 -105640,Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1,0,0.27344215,11345 -105641,O=C(Cn1cnc2ccccc21)Nc1ccc(F)c(F)c1,0,0.23302145,13971 -105669,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12,0,0.20538132,16019 -105672,Fc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.084165186,23526 -105685,CC(C)(C)NC(=O)COC(=O)c1ccc(F)cc1Cl,0,0.146923,20423 -105692,CCOCCCNC(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1,0,0.3160762,9001 -105693,COc1cc(C(=O)OCC(=O)NC(=O)C2CCCCC2)ccc1OC(F)F,0,0.14903396,20297 -105700,CC(C)N=C1NN=C(c2cccs2)CS1,0,0.3185776,8850 -105709,CCOC(=O)c1csc(NC(C)=O)n1,0,0.23186827,14068 -105739,COc1ccc(CNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.08644624,23455 -105743,Cn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc21,0,0.19418156,16921 -105746,CC(=O)Nc1ccc(/C=N/N2CCCCC2)cc1,0,0.23712535,13699 -105757,CCc1ccccc1OCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.071084075,23871 -105760,Cc1ccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.11282297,22436 -105775,Cc1cc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)o1,0,0.69292057,853 -105781,Cc1ccc(OCCC(=O)OCC(=O)NCCc2ccccc2)cc1,0,0.120822035,22028 -105783,COc1ccc(CNC(=O)CSc2nnc(C(F)(F)F)n2C)cc1,0,0.11892272,22127 -105784,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C(C)C)C(C)C)c2n1,0,0.4664266,4029 -105794,CN1CCC(N(C)C(=S)Nc2ccc(F)cc2)CC1,0,0.19792217,16637 -105806,CC(C)CC(C)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.28560963,10635 -105825,CCCN=C1NC(=O)C(CC(=O)NCCc2ccccc2)S1,0,0.14832035,20345 -105837,O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccnc1Cl,0,0.17907724,18082 -105840,CNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.16203004,19379 -105859,Cc1ccc(Cn2nc(C)c(/C=N/NC(=O)c3cccnc3)c2C)cc1,0,0.66556287,1061 -105891,CCOC(=O)N1CCN(C(=O)CCl)CC1,0,0.7394729,581 -105895,Cc1cc(C)c2nc(SC3CCOC3=O)cc(C)c2c1,0,0.47115725,3904 -105896,CC(=O)Nc1sc(C)c(C)c1CN1CCN(Cc2ccccc2)CC1,0,0.3833667,6263 -105902,NC(CO)(CO)COCc1ccccc1,0,0.23751645,13680 -105904,CCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1,0,0.122612074,21920 -105909,COC(=O)c1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.13034287,21453 -105922,CC(NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1,0,0.30098808,9781 -105934,NC(=O)COC(=O)CCSc1ccc(Cl)cc1,0,0.14474706,20568 -105948,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC,0,0.32257193,8656 -105954,C=CCNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.6827035,928 -105958,CSc1ncccc1C(=O)OCC(=O)NC(C)C,0,0.15398124,19940 -105962,O=C(COC(=O)c1ccco1)NCc1ccc(Cl)cc1,0,0.11631902,22267 -105970,Cc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.1985781,16584 -105981,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.15328528,19984 -105992,CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.17692198,18271 -106015,Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2s1,0,0.2948805,10117 -106045,Fc1ccc(NC(=S)NCCN2CCOCC2)c(F)c1F,0,0.115320794,22314 -106084,C/C(=N\NC(=O)C(N)=O)c1ccc2c(c1)OCCO2,0,0.20398445,16135 -106090,Cc1nn(C)c(Nc2ccc(Br)cc2)c1Br,0,0.43019173,4890 -106099,O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1F,0,0.42761442,4950 -106106,CC1CC(C)CN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.06922827,23896 -106112,Cc1cc(C)cc(NC(=S)Nc2cccc3cnccc23)c1,0,0.54409313,2510 -106131,COc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.14627042,20466 -106135,CC(C)OCCCn1c(-c2ccc(Br)cc2)c[nH]c1=S,0,0.21180889,15533 -106143,COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,0,0.31223223,9192 -106145,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(Cl)c1Cl,0,0.28446186,10706 -106148,O=C(COC(=O)c1cnccn1)Nc1cccc2ccccc12,0,0.23895198,13585 -106154,Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.29832837,9937 -106155,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,0,0.24184555,13394 -106168,CC(OC(=O)C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.178518,18131 -106169,Cc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])no1,0,0.20036489,16451 -106170,Cc1cc(C)c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(C)c1,0,0.14170796,20766 -106187,CC(=O)Nc1ccc(OCC(=O)NCCc2ccccc2)cc1,0,0.14592366,20491 -106197,CC1CCC(NC(=S)NCCN(C)C)CC1,0,0.34828445,7543 -106198,COc1ccc(CCN(C)C(=O)CNC(=O)c2ccccc2F)cc1OC,0,0.107574366,22671 -106221,Cc1ccc(CNC(=O)c2cncc(Br)c2)cc1,0,0.23850988,13618 -106247,Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)s1,0,0.05306555,24090 -106251,Cc1c(/C=N/NC(=O)c2cccnc2)cc(C#N)n1C,0,0.48002622,3713 -106253,Cc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.30003446,9833 -106277,CCOc1ncccc1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,0,0.09240106,23261 -106331,CC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1,0,0.13386874,21261 -106340,COc1cccc(NC(=O)COC(=O)CCOc2ccccc2OC)c1,0,0.14897242,20302 -106372,COC(=O)c1ccc(N=Nc2ccccc2)cc1,0,0.36129698,7050 -106373,COc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1,0,0.41191614,5366 -106374,NC(=Nc1ccc(Cl)cc1)c1ccccc1,0,0.38400564,6237 -106427,COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1Cl,0,0.13650474,21093 -106437,COc1ccc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)cc1,0,0.39457902,5903 -106451,NNC(=S)NCc1ccccc1,0,0.46642214,4030 -106452,N#CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2198892,14967 -106515,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,0,0.21982302,14972 -106520,Cc1noc(C)c1COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.1549806,19875 -106530,Cc1cc(NC(=O)CSc2ncnc3sccc23)no1,0,0.2693621,11597 -106531,CCc1cccc(CC)c1NC(=S)/C(=C(\[O-])c1ccc(Cl)s1)[n+]1ccccc1,0,0.34485883,7686 -106552,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.15500844,19872 -106564,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1,0,0.22999315,14209 -106567,CCOC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(C)cc1,0,0.14664152,20443 -106594,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1c[nH]c2ccccc12,0,0.3713377,6683 -106597,CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1,0,0.28191194,10847 -106616,CCc1ccc(C(=O)COC(=O)[C@@H](NC(N)=O)[C@@H](C)CC)cc1,0,0.15376888,19954 -106618,Cc1ccnc(SCc2cn3c(C)cccc3n2)n1,0,0.301337,9766 -106621,Cc1nc(SCC(=O)NC(=O)NC(C)C)nc(C)c1C,0,0.22649445,14492 -106625,CC(C)(C)c1ccccc1OCCCCCn1ccnc1,0,0.33391944,8147 -106626,CCN(C(=S)NCCOC)c1cccc2ccccc12,0,0.3640274,6933 -106635,Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)o1,0,0.45727205,4227 -106644,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O,0,0.18601084,17558 -106651,Cc1ccc(C)c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1,0,0.629592,1384 -106688,CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1,0,0.16382243,19246 -106712,C/C(CCC(C)C)=N\NC(=S)NCc1ccccc1,0,0.44670096,4477 -106715,O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1,0,0.06423371,23974 -106725,C/C(=N\NC(=S)NC1CCCCC1)c1cccs1,0,0.4258545,4995 -106726,[O-]/C(=C(\C(=S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccccc1,0,0.38739008,6138 -106759,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccco1,0,0.49725965,3381 -106761,CC(NC(=O)CSc1nnc(-c2cccnc2)n1N)c1ccccc1,0,0.111827314,22490 -106771,Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2C)cc1,0,0.17573476,18359 -106779,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.11361785,22400 -106810,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1cccnc1[N+](=O)[O-],0,0.2717661,11445 -106812,Cc1ccccc1NC(=S)N/N=C/C(C)c1ccccc1,0,0.42976603,4901 -106828,COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.24509214,13147 -106844,CC(C)CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23578395,13785 -106868,CC1CN(c2ccc([N+](=O)[O-])nc2)CC(C)O1,0,0.20568506,15997 -106897,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.18319784,17796 -106924,O=C(NCCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,0,0.27754307,11112 -106933,O=C(NCC1CCCO1)c1cncc(Br)c1,0,0.23992975,13518 -107001,CCC/C=N/NC(=O)CNC(=O)c1ccccc1Cl,0,0.20280254,16241 -107039,CSc1ncccc1C(=O)OCC(=O)c1ccccc1Br,0,0.2113979,15566 -107071,CSc1ncccc1C(=O)OCc1ccccc1Cl,0,0.18535261,17619 -107107,COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1F,0,0.33472952,8112 -107110,C=C(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1,0,0.292726,10242 -107162,C/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.11664751,22251 -107164,COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1,0,0.56252426,2200 -107195,COc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC,0,0.7037759,766 -107210,Cc1ccc(F)cc1NC(=O)c1cnccn1,0,0.34280875,7766 -107212,C/C(=N\OCC(=O)NC(C)C)c1cccs1,0,0.32069173,8727 -107224,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-],0,0.5207754,2911 -107226,Cc1cc(N)n(-c2ccccc2C)n1,0,0.102262765,22896 -107246,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.47181064,3883 -107255,COc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC,0,0.27874622,11041 -107256,CCOc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21,0,0.16932881,18805 -107257,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1,0,0.23485425,13854 -107268,Nc1c(Cl)cnc(C(Cl)(Cl)Cl)c1Cl,0,0.34176788,7804 -107289,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1,0,0.18315893,17798 -107301,CCNC(=O)NC(=O)C(C)OC(=O)Cc1coc2cc3c(cc12)CCC3,0,0.11511284,22323 -107336,Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1,0,0.18292503,17812 -107344,CCC1CCCCN1C(=S)NC(=O)c1cccs1,0,0.46650147,4026 -107369,CC(=O)NCCC(=O)Nc1nc(-c2ccccc2Cl)cs1,0,0.16595036,19072 -107391,Cc1cccc(C)c1NC(=O)CNCC(=O)N(C)C,0,0.25551906,12431 -107408,CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.09405745,23206 -107410,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1,0,0.20046483,16442 -107435,CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1,0,0.05183404,24101 -107445,CCN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15231544,20058 -107446,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Cl)c1C,0,0.2657186,11803 -107471,CCCCNC(=O)Nc1c(C)cc(SC#N)cc1C,0,0.31705973,8945 -107478,Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.4141156,5307 -107479,Cc1cc(N2CC(C)OC(C)C2)nc2ccccc12,0,0.28670418,10563 -107484,C=CCNC(C(=O)Nc1cccc(OC)c1)c1ccccc1,0,0.33600858,8049 -107498,CCOC(=O)N/N=C(\C)c1ccc(C)o1,0,0.27018052,11558 -107560,COc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc(OC)c1C,0,0.33364743,8162 -107573,COc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1,0,0.6281707,1403 -107581,COCC(C)n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.09789074,23050 -107598,COCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc21,0,0.22512794,14571 -107600,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(F)cc1,0,0.16695194,18994 -107617,O=C(CSc1ccc(F)cc1)NC(=O)NCc1ccccc1,0,0.19137728,17174 -107620,Cc1cc(N2CCCCC2)nc2ccccc12,0,0.3277462,8421 -107675,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1,0,0.19680637,16727 -107687,CCCn1nc(C(=O)Nc2nnc(CC)s2)c2ccccc2c1=O,0,0.25950995,12176 -107729,CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c([N+](=O)[O-])c1,0,0.089064166,23377 -107737,CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C,0,0.33368376,8160 -107756,CN(C)C(=O)C(NC(=O)c1ccccc1)=C(Cl)Cl,0,0.41714892,5220 -107758,O=C(Nc1nc2ccccc2[nH]1)c1ccc(Br)o1,0,0.5336463,2669 -107780,CCNc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1,0,0.3842067,6230 -107788,O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccccc1,0,0.35027573,7460 -107805,COc1ccc(CC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.28914583,10426 -107810,CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.1753828,18381 -107816,COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cccs2)c(OC)c1,0,0.28779194,10503 -107843,C(=N/N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12,0,0.557653,2276 -107847,O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.33060595,8290 -107854,CSCCCNC(=S)N(C)CC(=O)Nc1ccc(C)cc1,0,0.280807,10923 -107855,CCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1F,0,0.53283465,2687 -107865,C/C(=N\n1cnnc1)c1ccc(C#N)cc1,0,0.3411245,7827 -107866,CCCCNC(=S)Nc1ccc(OC)nc1,0,0.40089542,5707 -107872,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,0,0.30738485,9423 -107886,CNC(=S)N/N=C/c1ccc(N2CCOCC2)s1,0,0.5648346,2166 -107920,CC(Sc1nnc2ccccn12)C(N)=O,0,0.10910121,22605 -107954,O=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1Cl,0,0.11007863,22562 -107988,COCCNC(=S)NN=C1CCCCC1,1,0.40507543,5571 -108024,CN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCS(=O)(=O)C1,0,0.1152731,22315 -108069,CC1CCCCC1NC(=O)COC(=O)Cc1ccc(Br)cc1,0,0.14214587,20748 -108090,Cc1nccn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.38742658,6136 -108095,CCN(CC)CCn1c(N)cc(=O)[nH]c1=O,0,0.1687458,18856 -108100,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,0,0.33774084,7964 -108108,CNC(=S)Nc1ccc(C)c(NC(=S)NC)c1,0,0.30145565,9756 -108109,CN(C)C(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,0,0.38841122,6105 -108143,COc1ccc(/C=N/Nc2ccccn2)c(OC)c1OC,0,0.68540376,910 -108159,O=C(NNC1=NCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.32617095,8498 -108166,CCOC(=O)Cc1nn[nH]n1,0,0.17321286,18541 -108180,Cc1nc2cc(C(F)(F)F)ccc2n1C,0,0.29162398,10305 -108182,COc1ccc2nc(NP(=O)(c3ccccc3)c3ccccc3)sc2c1,0,0.69274336,854 -108236,CC(C)CCNC(=O)NC(=O)CSc1ncccn1,0,0.16348402,19263 -108271,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2Cl)CC1,0,0.48873007,3533 -108277,Cc1ccc(/C=N/NC(=S)NC2CCCCC2)s1,0,0.6790281,958 -108290,Cc1ccccc1NC(=O)C12CC3CCC1(C)C3(C)CO2,0,0.12761207,21628 -108302,CCOc1ncccc1C(=O)OCC(=O)c1ccc(F)cc1,0,0.2125711,15479 -108309,CCCCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.08391916,23538 -108319,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)c1,0,0.28405795,10719 -108324,O=C(CC1SC(=NCC2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.22948411,14247 -108325,CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.25282848,12587 -108336,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)c(OC)cc1OC,0,0.42970005,4904 -108347,Cc1ccc(Cl)c(NC(=O)CN2CCNC(=O)C2)c1Cl,0,0.15969583,19558 -108384,CCNC(=O)NC(=O)C(C)OC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.16346525,19265 -108390,Cc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1,0,0.36198792,7018 -108408,CCCC(C)NC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.19369955,16969 -108413,O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.24701065,13034 -108419,O=c1c2ccccc2nnn1COc1ccc(Cl)cc1Br,0,0.3459522,7636 -108420,COc1cc(NC(=O)CN2C(=O)CN(C)C2=O)c(C)cc1[N+](=O)[O-],0,0.10363595,22836 -108438,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.14971001,20246 -108443,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C,0,0.17788303,18186 -108454,Cc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1,0,0.3857542,6182 -108457,CN1/C(=C\C=N\O)C(C)(C)c2ccccc21,0,0.67440814,983 -108464,CN(CCC#N)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.17357314,18510 -108480,CN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1N,0,0.08110974,23620 -108483,N#Cc1c2n(c(=S)n(-c3ccccc3[N+](=O)[O-])c1=O)CCCCC2,0,0.4808331,3693 -108488,CCCCOc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)[nH]c(=S)c2C#N)cc1,0,0.707447,744 -108512,Cc1ccc(N(CCC#N)C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1,0,0.24711904,13021 -108518,CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1OCC,0,0.232877,13989 -108520,CC1CCCC(NC(=O)COC(=O)COc2ccccc2Cl)C1C,0,0.16664502,19021 -108521,Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)cccc1[N+](=O)[O-],0,0.2565186,12380 -108538,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1F,0,0.16457865,19190 -108540,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.20832124,15796 -108580,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O,0,0.18368897,17747 -108668,CCOc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1OCC,0,0.2860214,10604 -108669,COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1OC,0,0.57639486,2007 -108719,O=C(NC(=S)N1CCCCC1CO)C12CC3CC(CC(C3)C1)C2,0,0.3851836,6203 -108723,CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1,0,0.54721344,2468 -108749,CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1,0,0.36338577,6956 -108753,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.18173712,17901 -108767,N#CCOC(=O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12,0,0.1576269,19689 -108772,N#C/C(=C\c1ccco1)C(=O)NCc1ccccc1,0,0.4812674,3686 -108815,NNC(=O)c1ccc(COc2cccc3cccnc23)cc1,0,0.48244533,3659 -108828,COc1ccc(-c2csc(CCn3nc(C)cc3C)n2)cc1,0,0.3894775,6063 -108876,Cn1c(N)c(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(C)c1=O,0,0.10548182,22753 -108878,CCOC(=O)/C=C1/N(C)c2ccccc2C1(C)C,0,0.42998132,4898 -108894,O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(F)cc1,0,0.55228364,2370 -108895,Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1,0,0.6719417,1006 -108914,CSc1ccc(/C=N/n2c(C)nnc2C)cc1,0,0.25869843,12244 -108924,Cn1cccc1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.34666625,7605 -108938,O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl,0,0.3453476,7664 -108972,O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.18528306,17624 -108978,COC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.15883398,19615 -108980,CC1CCCCC1NC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.15794991,19672 -108986,CCCCN(CCCC)CC(O)COc1ccc(Br)cc1,0,0.2877997,10501 -108998,Cc1nc(C)c(NC(=O)OC(C)C)cc1NC(=O)OC(C)C,0,0.31156796,9226 -109011,Cn1ccnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.17117517,18678 -109012,CCN(Cc1ccc(OC)c(F)c1)C(=O)CCl,1,0.72751015,649 -109051,COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1,0,0.4727729,3859 -109089,Cc1cc(C)cc(NC2=NCCCS2)c1,0,0.3304247,8299 -109092,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(OC)c1OC,0,0.1878742,17413 -109095,COP(=O)(OC)C(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,0,0.51770586,2972 -109111,O=C(CSc1nccc(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.16047387,19490 -109165,COc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1,0,0.14944218,20265 -109175,CC(C)NC(=O)COC(=O)c1cncc(Br)c1,0,0.1427211,20709 -109199,Cc1ccc(C)c(N2N=C(C(=O)Nc3nccs3)CCC2=O)c1,0,0.43543833,4741 -109201,CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,0,0.42515624,5009 -109217,CCOC(=O)c1sc2nc(CSc3ccccc3Cl)[nH]c(=O)c2c1C,0,0.59043044,1830 -109258,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2Cl)c1,0,0.17881681,18103 -109309,Cc1ccc2nc(Cn3cc(C(F)(F)F)ccc3=O)cc(=O)n2c1,0,0.32962626,8342 -109331,CCN(CC)C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.1518403,20088 -109353,C=CCNC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.37827292,6429 -109360,CC(SCc1cc(=O)n2c([nH]c3ccccc32)c1C#N)C(=O)O,0,0.43721363,4689 -109370,CCOc1ccccc1C(=O)NCC(=O)NCCCc1ccccc1,0,0.105968684,22734 -109375,CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1Cl,0,0.17789693,18181 -109377,CSc1ncccc1C(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.306249,9479 -109401,CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,0,0.30206057,9720 -109403,COc1ccc(CCn2c(C)cc(C(=O)CCl)c2C)cc1OC,1,0.7882622,338 -109410,CC(OC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-],0,0.16169114,19405 -109422,O=C(COC(=O)c1cc(Br)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.25565332,12424 -109432,COc1ccc(CC(=O)Nc2cccc(SC)c2)cc1OC,0,0.28318092,10775 -109436,CC(=O)NC(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.17826614,18145 -109441,CC(Oc1ccccc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.22339858,14717 -109499,COCCCNCC(O)COc1ccccc1F,0,0.26056483,12112 -109504,CSc1cccc(NC(=O)/C=C/c2ccco2)c1,0,0.605383,1664 -109539,COc1ccc2ccccc2c1/C=N/N1C(=O)CSC1=S,0,0.6751843,978 -109552,COc1ccc(N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1,0,0.36290598,6970 -109558,CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CCNC(C)=O)cc1,0,0.15826209,19642 -109561,O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(-c2nnco2)cc1,0,0.38269368,6280 -109584,O=C(COC(=O)CNC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.06153266,24010 -109624,COc1cc(C(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.14343491,20662 -109630,CNC(=O)c1sc(-c2cccs2)nc1C,0,0.3019316,9730 -109640,CCc1nnc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)s1,0,0.506221,3199 -109642,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1,0,0.2129647,15453 -109692,COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1OC,0,0.57261455,2051 -109694,CCCc1nc2ccccc2n1C(=S)SC,0,0.28234994,10819 -109703,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1,0,0.19766226,16654 -109743,C=CCn1c(SC(C)C#N)nc2sc(CC)cc2c1=O,0,0.33710802,7995 -109757,CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,0,0.3414511,7817 -109778,C/C(=N\NC(=S)NC(C)C)c1ccccc1OC(F)F,0,0.5292112,2759 -109815,O=C(N/C=C/n1cnc2cc(C(F)(F)F)ccc21)c1ccccc1F,0,0.71054256,726 -109822,CC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.38843557,6104 -109829,NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12,0,0.33686396,8007 -109846,CCNC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1,0,0.11463143,22349 -109879,CCOC(=O)CCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,0,0.22202274,14817 -109883,CCSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1,0,0.32355627,8608 -109893,CCCCc1ccc(NC(=O)c2cnccn2)cc1,0,0.3508755,7429 -109896,C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O,0,0.20037413,16450 -109898,COC(=O)c1ccccc1NC(=O)COC(=O)C1CCCCC1,0,0.15608452,19797 -109912,CCSc1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1,0,0.19795004,16634 -109950,CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13304366,21310 -109955,CC(O)CN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.20548058,16011 -109957,COc1cccc(N2CCN(C(=O)CSc3ccc(F)cc3)CC2)c1,0,0.16863541,18866 -109968,Cn1c(SCCOc2ccc(F)cc2)nnc1-c1ccncc1,0,0.1506794,20174 -109974,COCCn1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C,0,0.28561327,10634 -109981,COc1ccc(NC(=O)Cc2ccccc2F)cn1,0,0.28612295,10599 -109995,CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(Cl)ccc(C)c1Cl,0,0.31114656,9242 -109997,O=C(Nc1ccc(OC(F)F)cc1)c1ccccn1,0,0.40244466,5659 -110018,CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.20487502,16058 -110019,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C(F)(F)F)n2C)cc1,0,0.078301184,23694 -110040,CN(CCOc1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.3516348,7405 -110042,O=C(CN1CCCc2ccccc21)NCCc1ccc(Cl)cc1,0,0.21691157,15152 -110045,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1,0,0.17391014,18483 -110071,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)(C)C)n[nH]1,0,0.2525939,12601 -110075,COc1ccc(C/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.339608,7893 -110083,COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.4711022,3905 -110087,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1,0,0.19954163,16521 -110106,CN(C(=O)COc1ncnc2sccc12)c1ccccc1,0,0.259858,12152 -110123,NS(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)c1,0,0.18820648,17391 -110129,COCCN(Cc1ccccc1)C(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.2723773,11406 -110168,Cc1nnc(NC(=O)c2ccc3ccccc3n2)s1,0,0.43518686,4749 -110187,O=C(CN1CCCc2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-],0,0.16638647,19046 -110205,Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F,0,0.76177263,452 -110219,O=C(O)COCc1nc2ccccc2s1,0,0.1403265,20847 -110225,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C,0,0.09053617,23331 -110227,Cc1occc1C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.45634884,4249 -110239,COCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.14931448,20274 -110250,O=C(O)c1csc(-c2cccc(Cl)c2)n1,0,0.121739045,21964 -110266,CN1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1,0,0.037378438,24155 -110267,O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.44057858,4609 -110286,CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,0,0.5100909,3138 -110290,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1c(F)cccc1F,0,0.22801901,14365 -110291,CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.30116305,9776 -110317,Cc1ccc(C)c(-c2csc(NC(=O)c3cnccn3)n2)c1,0,0.51604474,3011 -110319,Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1,0,0.4359099,4731 -110320,COc1ccc(C(=O)NCC(=O)N2CCCCC2)cc1OC,0,0.08101714,23625 -110336,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1F,0,0.16963266,18784 -110349,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccco1,0,0.20219721,16287 -110359,CCN(C(=O)COC(=O)c1cncc(Br)c1)C1CCS(=O)(=O)C1,0,0.13811512,20974 -110365,COc1ccc(C(=O)NC(C(=O)NCc2ccccc2OC)C(C)C)cc1,0,0.19597805,16787 -110371,O=C(CSc1nncs1)Nc1ccc2c(c1)OCO2,0,0.16543235,19110 -110383,Cc1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.14322111,20673 -110387,COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2)c1,0,0.18634485,17540 -110417,CN(C)/C=C/C(=O)C(F)(F)F,0,0.3127243,9169 -110422,O=C(O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.12419019,21834 -110429,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1Br,0,0.13412279,21245 -110465,CNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1,0,0.18571883,17591 -110475,CN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2899009,10389 -110481,O=C(CN1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.16421326,19210 -110484,Cc1ccc(NCc2ccccc2)cc1,0,0.29700962,10018 -110489,C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.37946126,6386 -110492,O=C1OC(C(=O)NCc2ccccc2)Cc2ccccc21,0,0.230867,14139 -110528,COC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C,0,0.11007424,22563 -110532,Cc1ccc(NC(=O)CSc2ncccn2)cc1F,0,0.20971726,15707 -110535,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1O,0,0.1532412,19988 -110549,COc1cccc(-n2cn[nH]c2=S)c1,0,0.21107784,15590 -110557,N#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)N1CCCCC1,0,0.44070935,4605 -110561,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1C,0,0.24052468,13476 -110582,O=C(COn1nnc2ccc(Cl)cc21)Nc1ccc(F)cc1,0,0.2736642,11333 -110605,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)cc2)cc1,0,0.20987882,15684 -110616,COc1ccc(-c2cc(C(=O)O)sc2C)cc1,0,0.19219844,17094 -110634,COc1ccc(NC(=O)c2cccnc2SC)cc1OC,0,0.31187466,9215 -110643,CCCn1c(N)c(N(CCOC)C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]c1=O,0,0.45418882,4307 -110664,COc1ccc(OC)c(C2CCCN2)c1,0,0.20873824,15769 -110669,COC(=O)C(NC(=O)c1cccnc1Cl)C(C)C,0,0.094886765,23178 -110676,COCCN(CCOC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.16848074,18875 -110679,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1N1CCOCC1,0,0.1721514,18612 -110688,CC1(C)CC(=O)C(N=Nc2ccc(F)cc2)=C(O)C1,0,0.17787376,18189 -110699,CCCCNC(=O)COC(=O)c1ccccc1F,0,0.12788841,21612 -110700,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1c(F)cccc1F,0,0.16038938,19498 -110711,Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07246336,23842 -110735,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1,0,0.34086183,7840 -110785,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(OC)ccc3OC)c2)cc1,0,0.31995016,8766 -110796,CCN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1,0,0.516985,2993 -110797,C=C(C)CNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2049992,16046 -110807,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C,0,0.18635401,17537 -110820,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1,0,0.27939853,11000 -110859,CC(C)n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.1297129,21487 -110874,O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.124869704,21793 -110885,COc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1NC(C)=O,0,0.08573366,23484 -110888,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1F,0,0.20494579,16050 -110892,CCOC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1,0,0.31879476,8837 -110902,Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1,0,0.6662638,1051 -110906,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1OC(F)F,0,0.12742491,21640 -110951,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cccs2)c1,0,0.39482802,5896 -110958,CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1,0,0.5488515,2439 -110959,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O,0,0.56419605,2178 -110961,CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.13970897,20873 -110963,COc1ccccc1N1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.2033247,16192 -110984,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,0,0.35974213,7114 -111001,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.08772755,23420 -111002,O=C(COC(=O)c1ccc[nH]c1=O)NCCc1ccc(F)cc1,0,0.11226109,22467 -111033,CC(C)C(C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,0,0.22649,14493 -111055,CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)[nH]c(=O)c2c1C,0,0.25908333,12216 -111069,CCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.22001807,14957 -111094,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)cc1,0,0.24643092,13063 -111165,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C,0,0.25066894,12746 -111171,CCOC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,0,0.36308944,6966 -111176,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.13534759,21171 -111198,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1,0,0.10445984,22803 -111205,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccc(F)cc2)CC1,0,0.24842498,12912 -111211,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.15987445,19539 -111213,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C)cc3)c2c1,0,0.28820083,10474 -111218,COc1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.24750303,12987 -111221,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)cc1,0,0.19891597,16563 -111242,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20982653,15693 -111256,COCCNC(=S)N/N=C(\C)c1cccc(OC)c1,0,0.31294736,9155 -111307,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(O)cc1,0,0.24458295,13184 -111321,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O,0,0.18520969,17629 -111327,Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)no1,0,0.25496367,12459 -111340,Cc1cnc(C(=O)NCc2ccc(Cl)cc2Cl)cn1,0,0.2479915,12945 -111349,Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11731161,22218 -111370,CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.10188114,22911 -111375,COc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc32)cc1OC,0,0.14058164,20829 -111382,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.21718587,15138 -111399,CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)cc1O,0,0.15540214,19849 -111425,O=C(Nc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18443039,17693 -111454,O=P(CCl)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.37753287,6457 -111472,COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1O,0,0.5666524,2146 -111475,COc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.26676053,11743 -111483,O=C(CSc1ncnc2sccc12)Nc1ccccc1F,0,0.23155293,14095 -111496,COc1ccc(C(=O)c2nccc3ccccc23)cc1,0,0.5816077,1948 -111507,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.20265427,16248 -111509,CC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1,0,0.31593233,9012 -111517,CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.14719777,20404 -111527,C=CCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1,0,0.37313786,6606 -111528,COc1ccc(C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCCC1,0,0.26609156,11780 -111531,O=C(COC(=O)c1ccccc1O)Nc1ncc(Cl)cc1Cl,0,0.20188726,16319 -111542,CC(C)CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.23977925,13528 -111547,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)cc1,0,0.24279328,13312 -111549,NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.70898956,737 -111555,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1,0,0.37171423,6667 -111561,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.1641294,19220 -111577,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCO2,0,0.29305938,10220 -111588,CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Cl)s1,0,0.3184088,8863 -111602,CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1nc2ccccc2c(=O)[nH]1,0,0.27290606,11376 -111611,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.07515855,23778 -111615,C=C(C)CNC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.297268,9999 -111628,CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C)cc1,0,0.31608686,8999 -111632,CNC(=O)c1sc(Nc2cc(C)ccc2C)nc1C,0,0.5288093,2766 -111641,C/C(=N\NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1O,0,0.769639,420 -111643,CCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.18950132,17304 -111682,CC(C)c1ccccc1NC(=O)CNC(C)c1ccc(F)cc1,0,0.32781288,8418 -111713,C/C(=N\NC(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.5729172,2045 -111731,CC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O,0,0.30495575,9552 -111735,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.25211614,12640 -111748,O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O,0,0.444867,4509 -111754,COc1ccccc1OCCC(=O)O,0,0.15103717,20154 -111759,COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)n[nH]c1=S)OC,0,0.116828136,22240 -111801,CC1CCCCN1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.0863187,23459 -111804,COCCNC(=S)N=Nc1c(O)[nH]c2c(C)cc(C)cc12,0,0.44445062,4520 -111814,O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2504793,12760 -111830,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.34800938,7554 -111854,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)o1,0,0.18506359,17644 -111859,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.39770785,5795 -111862,COc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.26183906,12046 -111870,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)Cc1ccccc1,0,0.1840746,17718 -111890,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)CC1,0,0.18777026,17418 -111897,O=C(COc1ccccc1C(=O)O)NC1CCCc2ccccc21,0,0.21043639,15635 -111916,O=C(O)CNC(=S)NCc1ccccc1,0,0.27337763,11349 -111932,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.18867126,17355 -111946,CCN1CCCC1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,0,0.20492937,16052 -111966,CCCn1c(SCC(=O)NCc2ccc(Cl)cc2)n[nH]c1=O,0,0.16902994,18837 -111996,COc1ccccc1CNC(=O)C(NC(=O)c1ccccc1)C(C)C,0,0.16227616,19358 -112005,Cc1cc(C)c(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)c(C)c1,0,0.19370167,16968 -112012,Cc1ccccc1S(=O)(=O)/N=C(/Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1,0,0.27441964,11291 -112020,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CCS(=O)(=O)C1,0,0.099138744,23007 -112026,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C,0,0.17225717,18607 -112054,O=C(CSc1ccccc1F)NC1CCS(=O)(=O)C1,0,0.12935294,21517 -112061,COc1ccc(CCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc1,0,0.25017393,12784 -112066,C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F,0,0.18005516,18016 -112082,N#Cc1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.21584016,15230 -112101,Cc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1,0,0.21398701,15376 -112104,COc1ccc(NC(=O)CCCSc2ccccc2)cc1,0,0.24116828,13432 -112119,S=c1[nH]c(-c2ccccc2)cs1,0,0.338815,7919 -112122,CC(C)OCCCNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.11111288,22524 -112128,CCOc1ccccc1-n1nnnc1SCC(=O)OC,0,0.18064344,17964 -112136,NC(=O)C1CCCN1,0,0.2992233,9887 -112179,Cc1cc(NC(=O)C(C)SCC(=O)O)no1,0,0.05832503,24050 -112182,NS(=O)(=O)c1ccc(-n2cccc2C=O)cc1,0,0.53815687,2592 -112206,CCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.31505266,9053 -112208,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.17878374,18108 -112214,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1,0,0.21284483,15464 -112222,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1,0,0.23085485,14140 -112240,C/C(=N\NC(=O)c1ccccc1O)c1cccs1,0,0.8162228,235 -112276,O=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1,0,0.14972694,20243 -112283,CC(=O)Nc1ccc(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)cc1,0,0.15437001,19912 -112289,Cc1cc(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2c(C)cccc12,0,0.16250187,19342 -112303,CCn1c(SCC(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.09770776,23058 -112307,Cc1cc(C)n2c(SCC(=O)NC3CCCCC3C)nnc2n1,0,0.085505165,23485 -112314,CCOc1ccccc1NC(=O)C(Sc1nnnn1C)c1ccccc1,0,0.20332344,16193 -112323,Cc1ccc(N2C(=O)CC(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C2=O)c(C)c1,0,0.15883756,19614 -112326,S=C(NCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2830552,10780 -112328,COC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1,0,0.56881404,2110 -112338,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N,0,0.1904979,17235 -112350,OCc1c(Cl)nc2ccccn12,0,0.2415929,13410 -112353,COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1O,0,0.45393953,4315 -112371,Cc1nn(-c2cccc(Cl)c2)nc1C(=O)O,0,0.18924169,17325 -112372,CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21,0,0.17777205,18200 -112410,CC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1,0,0.36205453,7015 -112413,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Cl,0,0.76717335,432 -112415,Cc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],0,0.107879765,22660 -112468,Cc1cc(NC(=O)CSc2nc3ccccc3n2CCC#N)no1,0,0.32101178,8720 -112472,CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1,0,0.28971297,10400 -112486,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.12933639,21521 -112488,COCC(C)NC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1,0,0.17411658,18472 -112490,CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Cl)cn1,0,0.24927327,12854 -112491,Cc1ccc(SCn2nnc3ccccc3c2=O)c(C)c1,0,0.2115376,15553 -112499,CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.3784126,6423 -112562,CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,0,0.51246744,3094 -112566,Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1,0,0.2471643,13017 -112571,CC(=O)Nc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1,0,0.09439953,23196 -112572,O=C(c1ccc(F)cc1Cl)N(c1ccccn1)C1CCCCC1,0,0.28549722,10641 -112578,O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.21303298,15450 -112579,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1,0,0.6693218,1028 -112587,CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1)C(C)C,0,0.23521191,13826 -112592,CN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)cc1,0,0.2723471,11410 -112601,COc1cc(/C=N/NC(=O)CCNC(=O)c2ccccc2Cl)ccc1O,0,0.33905384,7908 -112623,NS(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1,0,0.1674213,18958 -112638,Cc1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.37744808,6460 -112651,O=C(O)C(Cc1ccccc1)N1C(=O)CCC1=O,0,0.18383206,17737 -112664,CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.23269856,13999 -112686,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccn1,0,0.274808,11270 -112687,Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10562665,22746 -112721,Cc1ccc(N2CC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)cc1,0,0.20208378,16298 -112730,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)c1C,0,0.30575004,9510 -112732,O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccccc2F)CC1,0,0.21827354,15068 -112760,Cc1ccc2ccc(C(Nc3cccc(C(F)(F)F)c3)c3cccnc3)c(O)c2n1,0,0.8324206,186 -112772,Cc1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c(C)o1,0,0.718858,684 -112774,COc1ccc2c(=O)c(Oc3ccc(C(=O)O)cc3)c(C(F)(F)F)oc2c1,0,0.44214502,4577 -112779,O=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)O)cc1,0,0.18127283,17928 -112780,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)c1nccn1C,0,0.11890925,22128 -112791,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.16990256,18761 -112796,Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,0,0.30647102,9468 -112805,O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1,0,0.1902701,17250 -112818,C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.089799106,23347 -112827,CCOc1ccccc1C(=O)NC(C(=O)Nc1cccnc1)C(C)C,0,0.14829434,20348 -112839,COc1ccc(C(C)(C)C)cc1NC(=O)Cn1cnnn1,0,0.11883658,22131 -112848,Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1C,0,0.22416982,14656 -112870,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.2370104,13707 -112876,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.30934402,9325 -112885,Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.17063966,18709 -112889,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.06334499,23986 -112892,Cc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C,0,0.086025365,23474 -112916,O=C(Cc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCCC1,0,0.20036389,16452 -112923,CCOc1ccc(CN(C)C(=O)c2cccnc2OCC)cc1OC,0,0.27853787,11055 -112924,Nc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1,0,0.1832827,17790 -112942,CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1,0,0.5512161,2383 -112945,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1,0,0.29652223,10042 -112958,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.17048934,18721 -112969,CCCn1c(SCC(=O)NCc2ccccc2Cl)n[nH]c1=O,0,0.13012883,21460 -112984,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(F)cc1,0,0.5175623,2977 -113007,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1,0,0.30385113,9613 -113047,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1,0,0.33972374,7887 -113052,CN(C)C(CNC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1,0,0.37298647,6617 -113065,CCN(CC(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1,0,0.21617427,15202 -113070,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1,0,0.46389732,4091 -113073,O=C(CNC(=O)c1ccc(Cl)cc1)OC1CCOC1=O,0,0.12803772,21602 -113080,O=S(=O)(c1ccccc1F)N1CCN(CC(O)c2ccccc2)CC1,0,0.17890969,18093 -113102,CC1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.1933637,16999 -113108,O=C(COC(=O)c1ccc(O)cc1)NCc1ccc2c(c1)OCO2,0,0.18355143,17761 -113117,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1,0,0.23860697,13604 -113118,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.17813718,18154 -113121,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.13212016,21358 -113162,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.2821335,10833 -113205,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.56867224,2114 -113207,O=S(=O)(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1,0,0.4185552,5178 -113208,COc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,1,0.5683794,2122 -113230,CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.19827038,16609 -113233,CN(/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc(O)cc1,0,0.36529437,6894 -113254,CC(C)N(C(=O)COC(=O)CNS(=O)(=O)c1ccccc1F)c1ccccc1,0,0.14888918,20309 -113262,C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.18859504,17365 -113265,CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1,0,0.13136467,21398 -113281,Cc1cc(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C)n1C,0,0.19418576,16920 -113298,C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1,0,0.45586833,4265 -113302,COc1ccc(O)c(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.8249943,213 -113304,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(O)c(OCC)c1,0,0.29944578,9876 -113360,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.21248578,15484 -113372,CCC(=O)c1ccc(OC(C)C(=O)NC2(C#N)CCCCC2)cc1,0,0.21855405,15052 -113395,Cc1ccc(NC(=O)CCCc2nc3ccccc3s2)c(O)c1,0,0.3099214,9301 -113410,COc1cc(CC(=O)Nc2cccc(SC)c2)cc(OC)c1OC,0,0.49537483,3411 -113411,COc1cccc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c1,0,0.31524163,9044 -113416,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)cc1C,0,0.32816398,8398 -113454,O=C(Nc1nccs1)c1cc(-c2ccncc2)nc2ccccc12,0,0.6315622,1362 -113463,COc1ccccc1CNC(=O)C(NC(=O)c1ccccc1C)C(C)C,0,0.1672279,18972 -113470,O=C(Nc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.26734135,11712 -113512,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(C)O1,0,0.11874103,22136 -113532,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.45076013,4384 -113548,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC(C)C,0,0.27172673,11447 -113556,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,0,0.5335041,2672 -113576,Cc1[nH]c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2c1C,0,0.40618291,5537 -113587,CN(C)C(=O)COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1,0,0.1335859,21283 -113588,Cc1cc(C)n(CC(=O)NN)n1,0,0.23674229,13722 -113595,O=C(O)c1cc(N/N=C/C(Cl)=C/c2ccccc2)ccc1Cl,0,0.6767512,972 -113641,C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1,0,0.49950078,3337 -113654,Cc1csc(NC(=O)c2cncc(Br)c2)n1,0,0.30244598,9697 -113675,CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.12574773,21741 -113702,CC(C)(CN1CCc2ccccc2C1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.49519643,3414 -113714,O=C(O)c1ccc(/C=N/Nc2ccc(F)cc2F)cc1,0,0.5169732,2994 -113731,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.22046337,14927 -113747,[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.48322287,3648 -113757,COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1,0,0.27684096,11151 -113762,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1,0,0.2893798,10417 -113769,C/C(CCC(C)C)=N\Nc1cc(C)c2ccccc2n1,0,0.51740706,2984 -113798,COc1ccc(OCC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1,0,0.3195465,8792 -113799,CC(=O)Nc1ccc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.32711944,8453 -113805,CCOc1ccccc1N1CCN(CC(=O)NC(=O)NCc2ccco2)CC1,0,0.34574628,7646 -113819,CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)C(C)C,0,0.24111304,13436 -113845,O=C(NCc1ccccc1Cl)C1CC(=O)N(Cc2ccccc2)C1,0,0.15575272,19824 -113854,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1,0,0.24141124,13420 -113904,COc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.12441154,21818 -113956,Cc1cc(Nc2ccccc2)n(-c2ccc(C(=O)O)cc2)n1,0,0.15585077,19817 -113991,Cc1cc(C)c(C2=CSC3=NS(=O)(=O)CCN23)c(C)c1,0,0.4303857,4888 -114000,COc1cc(C)cc(CN2CC=C(c3ccccc3)CC2)c1O,0,0.49980125,3323 -114013,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1,0,0.05112816,24105 -114039,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.3382111,7945 -114068,CCOC(=O)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.29331362,10202 -114069,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C,0,0.41026074,5426 -114111,O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(OC(F)F)cc1,0,0.19275405,17050 -114113,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(F)cc1F,0,0.1631009,19294 -114124,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1,0,0.14150314,20780 -114156,C=CCn1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)n[nH]c1=S,0,0.11260474,22450 -114170,CC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1,0,0.21294336,15455 -114213,CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12,0,0.43241388,4822 -114224,COc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1,0,0.19059275,17227 -114236,COc1cc(C(=O)N[C@@H](C)C(=O)NCc2ccco2)cc(OC)c1OC,0,0.29026926,10367 -114243,Cc1cc(C)cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.16675346,19010 -114291,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1,0,0.30540568,9530 -114315,Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC1CCCO1,0,0.2368695,13715 -114339,COc1ccc(N2C(=O)CC(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC,0,0.09106408,23314 -114378,Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nnc1-c1ccncc1,0,0.118888475,22130 -114389,Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13391815,21257 -114393,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1,0,0.28459772,10694 -114398,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1,0,0.15406042,19936 -114453,CC(C(=O)N1CCCC1)N1CCN(c2ccccc2O)CC1,0,0.28198212,10841 -114457,COc1cc2nc(CN(C)Cc3ccc(F)cc3)[nH]c(=O)c2cc1OC,0,0.5914277,1818 -114489,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1,0,0.03808364,24151 -114492,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1,0,0.28393355,10726 -114521,CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC3)CC2)cc1,0,0.17159787,18649 -114533,O=C(COC(=O)c1ccc(O)cc1)NCCCc1ccccc1,0,0.13669942,21081 -114556,C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F,0,0.46572396,4044 -114589,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1ccccc1F,0,0.30345607,9630 -114598,COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.49348515,3451 -114602,CCOC(=O)/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.48344144,3641 -114616,CCOc1ccc(-c2n[nH]c(=S)o2)cc1,0,0.2822647,10823 -114619,CCOC(=O)c1sc2nc(CN3CCCCC3)nc(Cl)c2c1C,0,0.5228933,2871 -114623,Cc1ccc(F)cc1NC(=O)CSc1ncccn1,0,0.1850456,17645 -114625,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1,0,0.5058646,3213 -114645,CC(=O)NC(CC(=O)N(C)Cc1c(F)cccc1Cl)c1ccccc1,0,0.21428351,15357 -114647,COC(=O)c1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.17677052,18280 -114660,O=C(O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.23196188,14059 -114714,COc1ccc(C)cc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1,0,0.38368332,6251 -114721,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.23184228,14071 -114741,COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)CCC#N)n[nH]1,0,0.2528316,12586 -114742,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,0,0.18346529,17769 -114765,Cc1ccc(C)c(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.19555847,16823 -114787,O=C(c1ccc(Cl)cc1)N1CCCCC(Cl)C1=O,0,0.30852103,9368 -114791,CCN(CC)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.24819054,12930 -114797,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1,0,0.21729547,15131 -114802,COc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)cc1,0,0.21453963,15337 -114812,COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(N)(=O)=O,0,0.25164127,12676 -114813,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1,0,0.252972,12578 -114825,CCNC(=O)NC(=O)C(C)Sc1ncc(C(F)(F)F)cc1Cl,0,0.115939476,22278 -114844,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc2)CC1,0,0.2009497,16394 -114848,C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.16652496,19034 -114869,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.22656204,14485 -114880,Cc1nnc(SCC(=O)NC(=O)NC(C)(C)C)s1,0,0.113157086,22416 -114889,COc1cc(/C=N/Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O,1,0.8024926,279 -114915,Cc1cc(C)cc(-n2ccnc2SCC(=O)O)c1,0,0.11311089,22417 -114938,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)C1CCN(C)CC1,0,0.1603738,19502 -114941,Cc1cc(C)cc(NC(=O)COC(=O)CN=C2NS(=O)(=O)c3ccccc32)c1,0,0.14929596,20276 -114972,COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1,0,0.105974145,22733 -114984,COc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1,0,0.5370992,2613 -114988,C/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.06002276,24025 -114991,O=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.06856285,23913 -115009,COc1cc(C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC,0,0.7390408,584 -115027,CSc1cccc(NC(=O)CCNC(=O)c2ccco2)c1,0,0.104710795,22791 -115041,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1,0,0.2787326,11042 -115062,CSc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.5972422,1765 -115068,Cc1ccccc1-c1nnn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)n1,0,0.1846675,17675 -115156,COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.24030584,13490 -115160,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2)cc1,0,0.12246013,21930 -115196,CCN(CC)CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1,0,0.27416453,11303 -115211,COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NCc2ccco2)cc1,0,0.5042401,3246 -115238,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1,0,0.21083964,15607 -115246,COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)cc1OC,0,0.11121435,22519 -115251,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)CC1,0,0.08994137,23342 -115257,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC,0,0.20529562,16027 -115268,CCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2,0,0.2582995,12280 -115286,Cc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1,0,0.072159104,23845 -115287,Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1,0,0.12536855,21762 -115290,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccc(F)cc1,0,0.12255554,21926 -115296,Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(c4ccccc4)CC3)sc21,0,0.493693,3444 -115315,COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC,0,0.57116944,2077 -115335,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2,0,0.13000917,21470 -115367,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c1,0,0.13681717,21076 -115373,O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.29732844,9991 -115402,CCOc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1OCC,0,0.21026294,15647 -115414,COc1cc(OC)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl,0,0.13904741,20913 -115423,Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.25147825,12688 -115424,Brc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,0,0.25147825,12689 -115466,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccc4OC)c3C2=O)CC1,0,0.16817522,18897 -115471,COc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(-c3ccccc3)[nH]2)cc1OC,0,0.4775879,3765 -115475,COc1ccc(C2=NOC(C(=O)Nc3cc(Br)ccc3O)C2)cc1OC,0,0.56496143,2163 -115490,CCOC(=O)C1CCN(C(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1,0,0.32024023,8750 -115491,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)o1,0,0.27156568,11468 -115496,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1,0,0.13239095,21342 -115505,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.12256578,21925 -115519,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC,0,0.39844128,5777 -115537,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1-c1ccc(F)cc1,0,0.08797782,23416 -115542,CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCCN(C)C)c1ccccc1CC2,0,0.26891875,11618 -115543,CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCCN(C)C)c1ccccc1CC2,0,0.26891875,11619 -115560,COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.12495073,21788 -115562,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F,0,0.24616899,13084 -115583,COc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.4092828,5450 -115605,O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2,0,0.27001056,11566 -115614,COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.2976207,9975 -115615,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.13746758,21022 -115620,O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCO,0,0.18663773,17521 -115631,COC(=O)C(CC(C)C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1,0,0.2102445,15649 -115632,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1,0,0.108191274,22645 -115653,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1,0,0.19327122,17009 -115691,COc1ccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)cc1OC,0,0.6007983,1726 -115718,O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.24758486,12982 -115787,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.17951192,18049 -115823,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1,0,0.10013747,22976 -115828,Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCc3ccco3)nn2c1C,0,0.40773842,5489 -115882,CCCN(CCC)CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.35426155,7297 -115907,Cc1ccccc1NC(=O)c1cccc(S(C)(=O)=O)c1,0,0.11839301,22153 -115908,NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1,0,0.13881622,20928 -115925,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.1584184,19631 -115935,CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1,0,0.26624143,11770 -115963,CCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1,0,0.34282392,7765 -116026,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(OC)c1,0,0.36749667,6829 -116043,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccn4)CC3)c1)c1ccccc1O2,0,0.27371642,11329 -116046,CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2)CC1,0,0.72216076,666 -116061,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O,0,0.25930554,12202 -116068,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccco1,0,0.14645843,20451 -116069,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.10088457,22950 -116071,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC,0,0.13070413,21436 -116165,COC(=O)c1cc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1,0,0.41304433,5335 -116185,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(OC)c1,0,0.12428123,21827 -116192,Cc1cc(C)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C)c1,1,0.29625437,10048 -116214,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC,0,0.12388497,21849 -116225,O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1,0,0.102076076,22900 -116273,CC(C)NC(=O)NC(=O)CSc1nncs1,0,0.1728245,18567 -116274,O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3cc(Cl)ccc3nc12,0,0.7755648,390 -116281,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl,0,0.5186705,2948 -116283,COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1,0,0.31009606,9294 -116299,O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1,0.70222616,779 -116304,CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)cc2)c1C,0,0.6115871,1586 -116311,CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.16000055,19530 -116350,COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(N)=O)nc2c1,0,0.3620568,7014 -116360,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1,0,0.10476534,22786 -116370,O=c1[nH]c(CN2CCOCC2)nc2ccccc12,0,0.2326779,14001 -116436,Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1,0,0.24182773,13395 -116450,COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(Cc4cccs4)c3C)o2)cc1,0,0.25180018,12666 -116468,COCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.20781301,15835 -116509,O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.3177171,8909 -116523,CCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.33569047,8062 -116545,Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1,0,0.35012153,7464 -116548,Fc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1,0,0.16723026,18970 -116556,Cc1c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCO)c(=O)n(-c2ccccc2)n1C,0,0.10565796,22745 -116582,Cc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1C,0,0.8136318,242 -116589,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(N)c1=O,0,0.08802877,23412 -116622,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.14710575,20411 -116626,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.27983984,10985 -116656,Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)no1,0,0.08211033,23599 -116666,CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.22475615,14601 -116669,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.17857157,18127 -116676,CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2,0,0.13567731,21152 -116701,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.19921778,16541 -116708,O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1,0,0.41849607,5181 -116730,CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21,0,0.3455632,7656 -116734,COc1ccc(OCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.11831636,22155 -116751,O=C1COc2ccc(C(=O)COC(=O)c3cnc(Cl)c(Cl)c3)cc2N1,0,0.23072697,14153 -116770,N#Cc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.15458448,19901 -116800,O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1,0,0.15634957,19777 -116834,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc2c(c1)OCO2,0,0.2155925,15245 -116876,CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.3525623,7364 -116889,CCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.6942394,842 -116899,CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1CCS(=O)(=O)C1,0,0.09852167,23026 -116953,O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cnccn1,0,0.4335967,4788 -116960,CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21,0,0.30995646,9299 -116986,O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)c2ccco2)CC1,0,0.14445107,20588 -117026,Cc1nn(-c2ccc(F)cc2)c(N)c1C1(O)C(=O)Nc2ccccc21,0,0.56321985,2190 -117067,COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,0,0.063444525,23982 -117139,Cn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O,0,0.102426074,22885 -117183,Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.29232264,10271 -117188,O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15760027,19693 -117217,O=c1[nH]c2ccccc2c(O)c1O,0,0.47653708,3786 -117227,NC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1,0,0.21736869,15120 -117236,CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1615385,19419 -117237,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1,0,0.06361186,23980 -117239,COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.3180416,8890 -117276,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1,0,0.18804786,17399 -117309,COc1ccc(CNC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.26854706,11635 -117326,CC(=O)c1ccc(N2C(=O)[C@@H]3C(CCC(N)=O)NC4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1,0,0.16388337,19240 -117355,COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1,0,0.30012897,9824 -117360,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.17598046,18334 -117369,N#C/C(C(=O)NCc1ccco1)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1,0,0.47242793,3867 -117392,COc1ccc(OC)c(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)c1,1,0.800635,288 -117412,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1ccccn1,0,0.2516416,12675 -117417,COc1cccc(-c2nc(N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1O,0,0.6118938,1584 -117436,CCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O,0,0.20065074,16422 -117464,COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12,1,0.8994524,59 -117508,CCOC(=O)c1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1,0,0.30894896,9342 -117512,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccccc2)CO1,0,0.6230026,1460 -117534,Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1,0,0.084713176,23510 -117547,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1C,0,0.9462129,24 -117549,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)ccc21,0,0.65130866,1181 -117569,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1,0,0.2058306,15983 -117591,Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1,0,0.20134234,16373 -117598,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.2198659,14970 -117615,O=C(Cn1c(CO)nc2ccccc21)Nc1ccccc1Cl,0,0.2932355,10207 -117624,O=C(Nc1nccs1)c1cncc(Br)c1,0,0.34442955,7708 -117636,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.70726293,746 -117642,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,0,0.3086724,9361 -117648,O=c1[nH]c(=S)[nH]c2sccc12,0,0.25023907,12777 -117696,CSCCC(NS(=O)(=O)c1ccc(C)c(C(=O)O)c1)C(=O)O,0,0.05961151,24032 -117715,COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)CC2CCCO2)cc(OC)c1OC,0,0.5396641,2568 -117723,COc1ccccc1C(=O)CSc1cccc[n+]1[O-],0,0.30091894,9784 -117729,CCO/C=C1/C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21,0,0.6915597,862 -117746,O=C(CSc1cccc[n+]1[O-])Nc1cc([N+](=O)[O-])ccc1Cl,0,0.3609331,7074 -117770,O=C(O)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1,0,0.43061653,4880 -117781,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc(N2CCOCC2)cc1,0,0.16301632,19300 -117794,Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1,0,0.36693388,6851 -117795,COC(=O)c1sc(NC(=O)CSc2n[nH]c(N)n2)c(C(=O)OC)c1C,0,0.12933661,21520 -117812,COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O,0,0.6848353,916 -117817,COc1c(OC)c(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC,0,0.68112695,941 -117818,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0,0.5541171,2335 -117844,CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1,0,0.7736155,402 -117863,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccccc2)[C@@H]1CCCO,0,0.51901054,2943 -117881,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.55366045,2343 -117905,O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.20173109,16335 -117917,C#CCNC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.1301229,21461 -117926,C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.12070526,22034 -117945,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.3356507,8064 -117951,CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](C)[C@@H]1CCCO,0,0.22681843,14460 -117975,C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.13826115,20964 -117977,CN1CCN(C(=O)C2=C[C@@H](c3coc4ccccc4c3=O)C[C@@H](OCCCCO)O2)CC1,0,0.114695944,22345 -117986,C#Cc1ccc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.36473206,6913 -118002,NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.16261709,19335 -118004,CC(C)(C)[C@H]1C=C(C(N)=O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.16559063,19098 -118005,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.24784042,12960 -118022,O=C(NCc1ccccc1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.14476247,20567 -118034,NC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.22651446,14489 -118036,C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.124367654,21819 -118037,NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.17419924,18465 -118040,C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1,0,0.1456716,20508 -118052,CCC(C)[C@H]1CNC(=S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.3067724,9455 -118094,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.2566234,12372 -118099,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.20496641,16049 -118111,CC1(C)C2CC=C(/C=N/NC(=O)C(N)=O)C1C2,0,0.2851354,10660 -118117,NC(=O)Nc1ccc(Cl)cc1,0,0.25089413,12730 -118134,CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccccc2)C1=O,0,0.17864838,18123 -118140,NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.67254716,999 -118142,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCOCC2)cc1,0,0.4309773,4870 -118147,CC(=O)Nc1ccc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1,0,0.26327944,11959 -118156,S=c1[nH]nc(Cn2cnc3ccccc32)n1-c1ccccc1Cl,0,0.5023523,3280 -118160,COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.537166,2612 -118162,O=C(CSc1ncn[nH]1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.11830388,22157 -118205,O=C(CC1SC(=Nc2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1,0,0.2377767,13660 -118227,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,0,0.5553973,2314 -118238,Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1,0,0.6669676,1044 -118265,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1F,0,0.7076837,742 -118277,CCC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.31245258,9181 -118282,COc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1Cl,0,0.5287878,2767 -118303,CC(=O)c1ccc(N=Nc2ccc(N)cc2)cc1,0,0.46936458,3942 -118308,N/C(=N\NC(=O)c1cccc(F)c1)c1cc2ccccc2oc1=O,0,0.6191163,1503 -118373,O=Cc1c(SCCO)nc2ccccn2c1=O,0,0.3610028,7066 -118374,Nc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],0,0.15495147,19876 -118378,Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.16086227,19468 -118400,COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C,0,0.49204588,3477 -118403,CCCCNC(=O)c1cc(C)nc2ccccc12,0,0.3369563,8005 -118418,O=C(/C=C/c1ccco1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.6612746,1089 -118419,Cc1noc(C)c1C(=O)Nc1nnc(CC(C)C)s1,0,0.3804169,6352 -118446,COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC,0,0.17797756,18177 -118461,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,0,0.5877555,1866 -118472,Nc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.16785747,18923 -118473,C=CC(=O)NC(NC(=O)C=C)c1ccccc1F,0,0.2917035,10297 -118482,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2N)no1,0,0.18535554,17618 -118486,CCOc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1,0,0.28793395,10491 -118525,COc1cc2[nH]c3ccccc3c2cc1C,0,0.6320261,1356 -118528,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,0,0.28367996,10740 -118575,Cn1nc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.25856322,12256 -118590,O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1,0,0.79716706,310 -118604,Cn1c(=O)c2c(=O)cc(N)[nH]c2n(C)c1=O,0,0.32404053,8588 -118619,O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.18120782,17934 -118635,O=C(CCS(=O)(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.4562275,4252 -118664,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1,0,0.1448295,20559 -118666,CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC)c(C)c2c1,0,0.2683962,11646 -118667,N#CC(C#N)=CNc1cccnc1,0,0.34903035,7507 -118670,Cc1ccc(C(=O)NC(C(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1,0,0.1781531,18153 -118681,CN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1,0,0.42296964,5070 -118684,O=C(O)c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.5598218,2245 -118712,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-],0,0.40558752,5554 -118726,COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.13794792,20987 -118736,NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.1108733,22533 -118741,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1,0,0.12188131,21957 -118742,N#C/C(=C/c1cn[nH]c1-c1cccc(Br)c1)C(=O)O,0,0.45320275,4325 -118766,COc1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1Cl,0,0.25769544,12318 -118777,Cc1csc(Nc2ccc(C(=O)O)cc2)n1,0,0.18520288,17631 -118792,Nc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1,0,0.1633156,19275 -118819,CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.23202808,14055 -118847,O=C(/C=C/c1ccccc1)NCCc1nc2ccccc2[nH]1,0,0.5030556,3273 -118850,COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F,0,0.6259785,1431 -118854,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.51340395,3071 -118867,CC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C,0,0.4132478,5332 -118868,CC12CCC(C(=O)N/N=C/c3ccc(O)cc3O)(OC1=O)C2(C)C,1,0.7998683,294 -118880,Cc1c(O)ccc(-c2n[nH]c(C(=O)O)c2-c2nc3ccccc3s2)c1O,0,0.57958966,1969 -118891,Cc1cccc2cc(COC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c12,0,0.28225988,10824 -118899,N#CCCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21,0,0.36156058,7036 -118918,COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccccc2OC)cc1,0,0.33441782,8128 -118933,C/C(=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(O)cc1,0,0.1729544,18561 -118945,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1,0,0.4969082,3388 -118947,CCC(=O)c1ccc(O)c(OC)c1,0,0.3150435,9054 -118982,CC(O)CCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.08485012,23505 -119022,COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1,1,0.5474831,2462 -119025,COc1ccc2nc(SCC(=O)C(C)(C)C)[nH]c2c1,0,0.13012268,21462 -119039,COc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.5845997,1909 -119047,COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1,0,0.40012088,5737 -119061,O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O,0,0.8781387,89 -119083,COc1ccccc1Oc1coc2c(CN3CCOCC3)c(O)ccc2c1=O,0,0.3729615,6618 -119090,CCOc1cc(/C=N/Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O,0,0.74711627,531 -119102,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc(OC)c1OC,0,0.48950157,3521 -119143,CCCCn1c2ccccc2c2cc(CC(N)=O)ccc21,0,0.23313066,13963 -119146,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,0,0.50316054,3272 -119149,COc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O,0,0.58954966,1847 -119150,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)(C)C)cc2c1,0,0.38191658,6303 -119151,COC(=O)N(NC(=O)C(O)(C(C)C)C(C)C)c1ccccc1,0,0.25814494,12294 -119153,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccccn2)c1,0,0.33094254,8277 -119178,CCC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC,0,0.17617902,18325 -119191,O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.28186676,10849 -119209,O=C(Cn1cnc2ccccc2c1=O)N/N=C/c1ccc(Br)cc1,0,0.43242708,4821 -119222,CC(=O)Nc1cc(O)cc(O)c1,0,0.32541966,8533 -119256,COc1cc(/C=N/NC(=O)c2cccs2)ccc1O,0,0.45271012,4335 -119262,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)c(C)c1,0,0.4170159,5225 -119272,Cc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,0,0.5446105,2500 -119288,Clc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.6318453,1359 -119295,O=[N+]([O-])c1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.3352893,8085 -119298,CC1(C)Cc2nc3sc(C(N)=O)c(N)c3cc2CO1,0,0.4963314,3395 -119301,CN1Cc2c(N3CCOCC3)nc(SCCC#N)c(C#N)c2CC1(C)C,0,0.3414242,7818 -119346,COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O,0,0.65093416,1185 -119370,CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21,0,0.34460443,7697 -119400,O=[N+]([O-])c1ccc(OCC2CC(c3ccccc3)=NO2)cc1,1,0.3132294,9146 -119404,Cc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.45056653,4388 -119460,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2,0,0.1833904,17776 -119476,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.29023245,10370 -119485,CC(C)(C)c1cc(-c2ccccc2)no1,0,0.30719227,9433 -119522,N#C/C(=C\N1CCOCC1)C(N)=O,0,0.31387073,9103 -119526,Cn1cnc([N+](=O)[O-])c1Cl,0,0.43376207,4782 -119532,Cc1cc(Cl)nc(-n2nc(C)cc2C)n1,0,0.4033246,5631 -119543,O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O,0,0.3378944,7957 -119544,Cc1c(CBr)[n+](=O)c2c(n1[O-])C(Br)CCC2Br,0,0.20336662,16190 -119567,C/C(=N\NC(=O)CCCC(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.28981555,10392 -119576,COC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccccc1,0,0.21537046,15266 -119593,CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.6563112,1140 -119602,CC(C)Nc1nc2nonc2nc1Nc1ccccc1,0,0.5161194,3008 -119603,CCNc1c([N+](=O)[O-])c(=O)n(CC)c2ccccc12,0,0.3955052,5868 -119607,CCCCN(C(C)=O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.12328601,21884 -119617,CCOc1ccc(Nc2cc(Nc3ccccc3OCC)nc(C=C(C#N)C#N)n2)cc1,0,0.8694039,106 -119660,COc1ccc2cnn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1OC,0,0.5535436,2346 -119697,CCN(c1ccccc1)c1nc2nonc2nc1NCCO,0,0.40058756,5723 -119702,COC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)cc1,0,0.2098547,15687 -119705,C[C@]12CS(=O)(=O)C[C@H]1SC(=S)N2c1ccccc1,0,0.2836041,10744 -119731,COc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O,0,0.83447146,178 -119751,CN(C1=NC(=O)CS1)c1ccc(O)cc1,0,0.083734736,23542 -119755,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc(F)c2)=NO1,0,0.40487388,5578 -119775,CCc1cc(=O)oc2cc(C)cc(OCC(C)=O)c12,0,0.31150112,9229 -119783,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.14485902,20557 -119795,O=C(NCc1ccco1)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.32202417,8679 -119807,COc1ccc(CCNC(=O)C2CC(c3ccccc3F)=NO2)cc1,0,0.33614728,8041 -119828,Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O,0,0.41400295,5313 -119853,COC(=O)c1ccccc1N=Nc1c(C)[nH][nH]c1=O,0,0.4366965,4706 -119861,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.056339033,24064 -119880,CC(=O)c1c(N2CCOCC2)nc2ccc(Cl)cc2c1-c1ccccc1,0,0.6523516,1175 -119904,Cc1cc(N/N=C/c2ccccc2)nc(N)n1,0,0.6945079,839 -119915,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O,0,0.103823826,22832 -119937,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.076733954,23729 -119944,CCOC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.26611793,11776 -119964,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)n1,0,0.26750708,11698 -119980,Cc1ccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1,0,0.20569786,15994 -119988,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1,0,0.11386446,22389 -120000,C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O,0,0.14485902,20558 -120031,CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2,0,0.33037814,8301 -120033,Cc1cccc(C(=O)Oc2ccccc2C(=O)N2CCOCC2)c1,0,0.16871317,18860 -120041,CCOCCCn1c(=NC(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21,1,0.96957725,12 -120063,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,0,0.22488871,14588 -120068,CN(C)CC(CCCCC(CN(C)C)C(=O)c1ccccc1)C(=O)c1ccccc1,1,0.67855054,962 -120081,CCOC(=O)C(CCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC,0,0.25880757,12233 -120105,COc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1,0,0.24740897,13000 -120116,CC(=O)N=c1c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C,1,0.9406222,27 -120134,CC(C)=C1SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O,0,0.33179572,8231 -120143,Cc1ccc2c(c1)C(=O)CC1(CCCCCC1)O2,0,0.18674503,17508 -120160,O=C(NCCCCc1ccccc1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.35319087,7336 -120179,c1ccc(Cn2ncc3c(Nc4ccccc4)ncnc32)cc1,0,0.23623402,13757 -120192,CCCNc1nc(C)cc(-c2cc(-c3ccc(Cl)cc3)on2)n1,0,0.6369961,1322 -120207,CCOc1ccc(Cn2cc(F)c(=O)[nH]c2=O)cc1,0,0.34359613,7737 -120216,C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC=C,0,0.21199915,15517 -120225,CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NN)cc1,0,0.21072197,15617 -120242,O=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1,0,0.38296416,6273 -120253,CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.16576351,19090 -120256,CCc1ccc(O)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1,0,0.3221956,8670 -120261,CCC1C2Cn3c(nc4ccccc43)C1N(C)O2,0,0.17749463,18231 -120266,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.063625805,23979 -120268,CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1,0,0.4620108,4120 -120275,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.29419443,10153 -120286,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1ccco1,0,0.3469211,7593 -120294,CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)cc1,0,0.77301127,404 -120309,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1,0,0.077202655,23713 -120319,CN(C)c1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(N(C)C)cc2)cc1,0,0.415867,5252 -120329,CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1,0,0.35472223,7279 -120337,CN(C)/C=N/n1cnc2ccccc2c1=O,0,0.22978207,14222 -120341,COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1,0,0.6156878,1546 -120357,Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1O,0,0.58523047,1902 -120360,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(O)cc1,0,0.71114796,724 -120362,CC/C(=N\NC(=O)c1ccccc1O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.5070631,3182 -120401,C=CCNC(=S)NNC(=O)c1cccnc1,0,0.28544793,10645 -120403,OC1CCN(Cc2cccc3ccccc23)CC1,0,0.3085359,9367 -120413,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1,0,0.41037866,5422 -120416,CCCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2,0,0.19491997,16869 -120428,CCCn1c(=O)c(C(=O)N/N=C/c2ccc(F)cc2)c(O)c2ccccc21,0,0.58769774,1868 -120483,CCC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.16168793,19406 -120488,O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccc(Cl)cc1,0,0.33062956,8287 -120498,COc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.2535976,12540 -120536,O=[N+]([O-])C(/C=C(/Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,1,0.45890245,4200 -120539,CN(C)S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1,0,0.4361113,4719 -120554,CC(=O)N(c1cccc(Br)c1)c1nc(C)cc(C)c1C#N,0,0.5110533,3120 -120585,Cc1[nH]nc(Nc2ccc(Br)cc2)c1[N+](=O)[O-],0,0.4542213,4306 -120594,NC(=O)Cc1nc(-c2ccc(F)cc2)cs1,0,0.100170135,22974 -120598,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0,0.8505136,139 -120600,O=C(COC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1,0,0.20793371,15821 -120603,OCc1nc2ccccc2n1/N=C/c1cccs1,0,0.49314955,3460 -120645,CSc1nc2c(cc1C#N)CCC2,0,0.33817893,7946 -120660,CC12CCC(C(=O)N3CCCCC3)([C@H](Br)C1=O)C2(C)C,0,0.1176417,22203 -120669,CCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1,0,0.29994902,9836 -120679,COCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.18673055,17513 -120703,CCOC(=O)Cn1c(O)c(N=NC(=O)OC)c2ccccc21,0,0.28584692,10615 -120718,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,0,0.22184314,14831 -120728,COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)coc2c1,0,0.22237273,14798 -120755,COc1ccc(/C(C)=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.51040006,3131 -120757,Cc1cc(C)nc(SCc2cn3ccccc3n2)n1,0,0.319499,8794 -120758,CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.0608049,24017 -120766,COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(OC)c1OC,0,0.74197394,566 -120771,COc1cc(C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O,0,0.30753532,9415 -120798,CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O,0,0.32838687,8391 -120800,O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O,0,0.17944261,18053 -120819,CN(C)C(=O)C#Cc1ccccc1,0,0.38906243,6083 -120825,O=C(O)CCCCCCCCCCP(=O)(c1ccccc1)c1ccccc1,0,0.20560212,16002 -120894,CCOc1ccccc1C(=O)NCC(=O)O,0,0.08729914,23431 -120903,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1,0,0.35903186,7134 -120913,O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1,0,0.44349948,4538 -120917,CCCCC(C(=O)O)C(C)CC(=O)Nc1nccs1,0,0.27223554,11417 -120919,O=C(O)CCC(NC(=S)Nc1ccccc1)C(=O)O,0,0.22173984,14837 -120934,COC(=O)C1C(C(=O)OC)C1(c1ccccc1)c1ccccc1,0,0.23189837,14066 -120939,Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2N)c(=O)n(C)c1=O,0,0.10096656,22946 -120940,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccccc1,0,0.4240336,5036 -120942,CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O,0,0.49792275,3365 -120957,CSc1nc(SC(C)C(=O)O)c2c3c(sc2n1)COC(C)(C)C3,0,0.53179926,2709 -120958,CC(=O)Nc1ccccc1P(=O)(c1ccccc1)c1ccccc1OC(C)=O,0,0.3472233,7584 -120976,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.30811942,9384 -121001,CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.13745284,21024 -121011,COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC,0,0.7982737,303 -121034,CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C#N)C1,0,0.5115499,3113 -121039,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc(-c3cccc(C(=O)O)c3)o1)CO2,0,0.57021356,2090 -121040,O=c1[nH]nc(-c2ccccc2)c2ccccc12,0,0.54652107,2476 -121042,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1,0,0.52893305,2764 -121047,O=C(Nc1c(C(=O)O)[nH]c2ccccc12)c1cccc(C(F)(F)F)c1,0,0.19413742,16926 -121055,COc1ccc2nc(N/C(N)=N/S(C)(=O)=O)nc(C)c2c1,0,0.3560112,7225 -121058,CC(=Nc1ccc(Br)cc1)c1sc2ccccc2c1O,0,0.6804595,945 -121063,Cc1ccc(-c2csc3ncnc(SCC(=O)O)c23)cc1,0,0.33833623,7938 -121086,O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)O,0,0.10179163,22917 -121094,COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1F,0,0.44736928,4466 -121106,O=C(CSc1nnc(NCc2ccccc2)s1)NC1CCS(=O)(=O)C1,0,0.12944858,21508 -121108,CC(/C=N/NC(=O)c1ccccc1F)c1ccccc1,0,0.5513416,2381 -121110,O=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.47162515,3889 -121116,CCOc1ccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)cc1,0,0.6802068,948 -121129,COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1,0,0.41736403,5215 -121140,CCOP(=O)(OCC)c1ccc(OP(=O)(c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1,0,0.40304226,5638 -121141,Cc1cc(C)nc(-n2ncc3c2CC(C)CC3=O)n1,0,0.5339724,2665 -121155,COc1ccc(-c2nnnn2C(C)C)cc1S(=O)(=O)Nc1ccccc1,0,0.493511,3450 -121177,COc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1,0,0.32322374,8631 -121179,COC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12,0,0.36971548,6746 -121181,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(F)c(F)cc1Cl,0,0.4441286,4527 -121208,COc1ccc(NC(=O)Nc2nc(C)cc(C)n2)c(OC)c1,0,0.33504733,8095 -121232,CC(=O)NCc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.24017556,13500 -121248,Cn1c2ccccc2c2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCC(=O)O)ccc21,0,0.22339052,14718 -121254,Cc1ccccc1-n1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.48064777,3698 -121286,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccnc1,0,0.7941814,322 -121302,Nc1c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])[nH]c(=O)[nH]c1=O,0,0.174105,18474 -121313,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20490319,16057 -121325,Cn1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21,0,0.5497819,2413 -121341,COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12,0,0.40761557,5492 -121351,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1[N+](=O)[O-],0,0.115843795,22286 -121358,COCCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12,0,0.6832588,926 -121370,N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1NC(=O)c1ccc(O)cc1,0,0.41465703,5285 -121375,Cc1ccccc1N=C1NC(=O)/C(=C/c2cccnc2)S1,0,0.68654656,904 -121382,COc1cccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)c1,0,0.377083,6473 -121413,N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl,1,0.47130814,3901 -121418,COC(=O)N/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.6780756,964 -121421,CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.48476538,3614 -121438,CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,0,0.18667771,17518 -121440,CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1,1,0.69087243,866 -121441,COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O,1,0.84783953,145 -121452,CC(C)(C)C(=O)NC1(C(F)(F)F)NC(=O)N(c2ccccc2F)C1=O,0,0.26110768,12078 -121466,CC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1,0,0.5820732,1940 -121467,CC1CCCCC12NC(=S)N(c1ccccc1)N2,0,0.25986838,12151 -121478,COc1ccccc1/C=C/C=N/NC(=O)c1cccs1,0,0.62623566,1428 -121513,COc1ccccc1N1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.4178171,5204 -121557,CCC1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.19710955,16710 -121568,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.2070438,15891 -121571,Clc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,1,0.91517264,39 -121580,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)C2CCCO2)cc1,0,0.45631936,4250 -121581,C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.26423362,11891 -121599,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)cc1,0,0.38894957,6089 -121601,Nc1nnc(Cc2cccc(Br)c2)s1,0,0.1615748,19414 -121615,Cc1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)c(C)o1,0,0.7737734,401 -121633,COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1O,0,0.34337273,7742 -121654,COCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.9697383,11 -121666,CCc1nc(N2CCCCC2C(=O)O)c2oc3ccccc3c2n1,0,0.45371875,4319 -121692,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.37909287,6395 -121696,CCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O,0,0.09653272,23108 -121697,Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O,1,0.8287665,195 -121730,CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1,0,0.1909491,17202 -121747,CCOc1ccc2[nH]c3c(=O)n(CCc4ccc(OC)cc4)cnc3c2c1,0,0.39434037,5914 -121749,O=C(N/N=C/C(Br)=C/c1ccccc1)c1cnccn1,1,0.72424793,660 -121758,CCCCOC(=O)CSc1nc2ccccc2o1,0,0.21766277,15106 -121791,O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1,0,0.48786497,3560 -121802,CN(C)NC(=O)c1cccc(Cl)c1,0,0.2982708,9940 -121816,CC1(C)Cc2nc(Cl)c(C(N)=O)cc2CO1,0,0.27477252,11272 -121827,Cc1nc(N2CCOCC2)[nH]c(=O)c1[N+](=O)[O-],0,0.31777915,8903 -121831,CN(C)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.7141015,707 -121847,COc1cccc(/C=N/NC(=O)c2ccoc2C)c1,0,0.6219925,1468 -121853,Cc1occc1C(=O)N/N=C/C(Br)=C\c1ccccc1,0,0.74438816,549 -121898,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2c(F)cccc2Cl)o1,0,0.12654711,21692 -121925,COC(=O)c1ccc(N=C(c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.18329512,17787 -121929,O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2,0,0.32440743,8572 -121967,C=CCn1c(O)c(C(C)=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.10313506,22852 -121994,CCN(CC)C(=O)CSC(Nc1ccc(F)cc1)=C(C#N)C#N,0,0.22036116,14935 -121996,CCN(CC)CC(O)Cn1c(-c2ccccc2Cl)nc2ccccc21,0,0.5211159,2907 -122003,CCCCOc1ccc(-c2c(C#N)c(N)[nH]c(=S)c2C#N)cc1,0,0.77498615,393 -122008,CCOCCCn1c(=NC(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.9716233,9 -122009,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.6479061,1205 -122011,COc1ccc(C(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.22852302,14326 -122014,CN1CCN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.54933214,2424 -122061,CCOC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2)nc2ccccn2c1=O,0,0.56879944,2111 -122078,Cc1ccccc1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.10974341,22578 -122104,CCCc1nnc(NC(=O)CCC(=O)NCc2ccc(OC)cc2)s1,0,0.1789035,18095 -122109,Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.21794145,15086 -122117,COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)cc3)nc(C)c2=O)cc1,0,0.4270647,4966 -122125,COc1ccc(/C=C/C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1,0,0.42086244,5120 -122144,COc1ccc2c(c1)c(C(=O)N/N=C/c1ccccc1Cl)c(C)n2C,0,0.7973666,309 -122154,CCC(C)C(=O)Nc1nc2ccc(OC)cc2s1,0,0.37939426,6389 -122163,CC(=O)Nc1ccc2nc3ccccc3nc2c1,0,0.5845195,1910 -122173,COc1ccc(NC(=O)c2cn3nc(C)c(-c4ccccc4)c3nc2C)cc1,0,0.71759486,689 -122189,CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1,0,0.5584803,2260 -122191,CCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1,0,0.18637118,17534 -122216,Cc1nc(SC(C(N)=O)c2ccccc2)c(C#N)c(C)c1C,0,0.66569024,1057 -122227,Cc1ccc(-n2c(O)c(C=NCC3CCCO3)c(=O)[nH]c2=O)c(C)c1,0,0.2867855,10558 -122235,COc1ccc2c(c1)c1ncn(Cc3ccc(F)cc3)c(=O)c1n2C,0,0.52523714,2829 -122236,CCCc1nnc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)s1,0,0.074857906,23786 -122247,CCOP(=O)(OCC)C(O)c1ccccc1,0,0.28719285,10536 -122256,CC1(C)Cc2nc3oc4c(=O)n(CC(=O)Nc5cccc(Cl)c5)cnc4c3cc2CO1,1,0.12851031,21571 -122266,CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.34462813,7695 -122270,Cc1cccc(-n2c(O)c(C=NCCN3CCCCC3)c(=O)[nH]c2=O)c1,0,0.18324162,17793 -122297,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.12087624,22024 -122359,CCCc1nc2oc3ccccc3c(=O)c2c(=O)n1CCCOC,0,0.3312361,8265 -122373,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1F,0,0.13632634,21099 -122384,CCC(=NCCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.28664255,10569 -122389,CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1,0,0.38264912,6284 -122394,COc1ccc(OC)c(-c2cc(-c3cccnc3)nc(N)c2C#N)c1,1,0.8273212,203 -122402,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccco1,0,0.2932421,10205 -122433,CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)N=C2S1,0,0.3823468,6291 -122437,CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C,0,0.17935158,18062 -122472,O=c1[nH]c(O)c(C=NCCc2ccccc2)c(=O)[nH]1,0,0.22444066,14630 -122486,Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.20298214,16229 -122489,CC(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1,0,0.22494589,14585 -122509,COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1,0,0.33606386,8046 -122513,Cn1c(NC(=O)c2ccc(F)cc2)c(-c2ccccn2)c(=O)c2ccccc21,0,0.4938754,3440 -122529,COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)OC(C)(C)C)o1,0,0.77487695,395 -122538,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1,0,0.55475295,2323 -122569,Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1,0,0.33758342,7970 -122577,Cc1ccc(N/C=C/C(=O)c2ccco2)c(O)c1,0,0.41536218,5269 -122580,COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O,0,0.53403366,2663 -122595,COc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1,0,0.27978534,10989 -122597,CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1CCc1ccccc1,0,0.3371562,7994 -122610,C=CCn1c(O)c(C(CC)=NCc2ccco2)c(=O)[nH]c1=O,0,0.19727658,16691 -122625,COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cc(OC)c(OC)c(OC)c1,0,0.5989429,1747 -122646,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1C,0,0.15085025,20163 -122653,O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(F)cc1,0,0.24741706,12996 -122654,CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.36946177,6750 -122655,CC(NCCC1(C(C)C)CCOC(C)(C)C1)c1cccs1,0,0.22300366,14751 -122662,COc1ccc(CNC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.1898468,17278 -122663,Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccncc1,0,0.22637168,14503 -122681,O=C1CC(Cc2ccc(Cl)cc2)C(=O)N1c1cc(Cl)ccn1,0,0.40326852,5632 -122683,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4CCCC4)c3)cnc12,0,0.48362795,3636 -122689,COc1ccccc1C(=O)O/N=C(\N)c1ccccn1,0,0.25114906,12713 -122690,Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)c(C)c1,0,0.5299246,2746 -122697,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2)o1,0,0.12883452,21549 -122699,Cc1ccccc1CSc1nnc(-c2cnccn2)n1C,0,0.15871522,19621 -122707,Cc1cccc(CSc2nnc(-c3cnccn3)n2C)c1,0,0.17236327,18600 -122714,COC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.18213823,17869 -122738,CC12CN3CCN(C1)CC(C)(C3)C2=NN,0,0.30337808,9632 -122748,CC(=Nc1ccc2c(c1)CCC2)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.4237346,5049 -122762,C/C(=N\NC1=NCCN1)c1ccc(N)c([N+](=O)[O-])c1,0,0.39535502,5874 -122774,Cc1nc(SCc2ccc(F)cc2)c2oc3ccccc3c2n1,0,0.471379,3896 -122776,S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1,0,0.22837763,14334 -122791,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.15260357,20042 -122813,O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.4490952,4424 -122824,CCOC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O,0,0.33781144,7963 -122825,CC1=NN2C(=N)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)C(=O)N=C2S1,0,0.31908342,8818 -122826,CC(C)NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1,0,0.51275074,3089 -122849,Clc1ccccc1C1=CC(c2ccco2)n2ncnc2N1,0,0.609061,1616 -122857,COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O,0,0.68131816,940 -122863,CN=C1S/C(=C/c2cn(CC(=O)OC)c3ccccc23)C(=O)N1C,0,0.6319521,1358 -122867,CCCCCCCn1c(NC(=O)CC)nc2ccccc21,0,0.28039208,10946 -122873,COc1ccc(CC(=O)N/N=C(\C)CC(=O)NCc2ccco2)cc1OC,0,0.24890405,12877 -122889,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1cccnc1,0,0.19874153,16571 -122897,CCOc1cccc(N2C(=O)CC(NNC(=O)c3ccc(Br)o3)C2=O)c1,0,0.10735791,22680 -122898,COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-],0,0.66827273,1032 -122918,COc1ccc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc1OC,0,0.39436188,5913 -123005,COc1cc(C(O)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.54877734,2440 -123012,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.38438573,6226 -123016,CC1(C)CC(=O)C(C=NCCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)=C(O)C1,0,0.08360405,23548 -123026,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)OCCN(C)C)cc1,0,0.27971512,10996 -123027,CC(=O)N1c2ccc(Cl)cc2C2OCCC2C1c1ccco1,0,0.33011281,8314 -123043,O=C(COc1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.21115874,15581 -123045,COc1ccccc1NC(C#N)c1ccc(Br)cc1,0,0.4342693,4768 -123085,O=Cc1cc2cc3c(cc2nc1Cl)OCCO3,0,0.70756656,743 -123090,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.37580162,6525 -123095,Nc1nc(Nc2ccccc2F)nc(NCc2ccco2)c1[N+](=O)[O-],0,0.6382099,1307 -123099,CCCn1nnc(NC(=O)/C=C/c2ccco2)n1,1,0.28634554,10586 -123118,O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NN1CCOCC1,0,0.2696119,11584 -123132,CCN1CNC(=S)N(c2ccccc2C)C1,0,0.27633822,11181 -123134,Fc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.15420169,19922 -123161,CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1,0,0.6319789,1357 -123164,CCn1c(NC(=O)C(C)C)c(-c2cccs2)c(=O)c2ccccc21,0,0.3111841,9241 -123186,CCC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccccc1,0,0.17055464,18714 -123198,O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccccc2Cl)no1,0,0.27879873,11037 -123200,COC(=O)[C@@H](NC(=O)NCCC1=CCCCC1)C(C)C,0,0.10233806,22893 -123203,CC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C,0,0.30469364,9567 -123242,Oc1ccc(Br)cc1CNc1ccccn1,0,0.4180941,5197 -123296,NC(=O)CCCc1nc(-c2ccccc2)no1,0,0.08057166,23639 -123307,CC(C)c1nc(Cl)c(C#N)c2c1CCC2,0,0.63563657,1328 -123310,COc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1,0,0.6272519,1417 -123393,CCOC(=O)/C(C#N)=C/C=C1/C=CC=CN1C,0,0.4820122,3666 -123405,Cn1c(=O)c([N+](=O)[O-])c(NCc2ccccc2Cl)c2ccccc21,0,0.4337701,4780 -123419,CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O,0,0.6383457,1305 -123440,NC(=O)SCC(=O)Nc1ccccc1C(=O)O,0,0.097895294,23049 -123459,O=[N+]([O-])c1cccc(/C=C/c2ccccn2)c1,0,0.6288833,1392 -123487,Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1,0,0.49419254,3431 -123490,Cn1c(=O)c2[nH]c(N3CCCCC3)nc2n(C)c1=O,0,0.24393709,13231 -123502,CCSc1ncc(CO)c(N)n1,0,0.17385921,18489 -123503,Cc1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1,1,0.65513694,1150 -123523,O=c1ccnc(Nc2ccc(Cl)cc2)[nH]1,0,0.46047148,4159 -123536,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,0,0.0897436,23350 -123590,COc1c(NC(C)=O)c2ccccc2c2ccccc12,0,0.6090062,1617 -123600,CC(=O)NCC1(O)CCCC(C)C1,0,0.055394176,24072 -123601,NC(=S)NC(=O)c1ccccc1,0,0.4695318,3940 -123610,CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1,0,0.46516836,4058 -123629,CCN1CCc2ccccc2C1,0,0.3119264,9213 -123630,CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1,0,0.2122749,15499 -123633,O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1,0,0.5892469,1852 -123643,COc1cc(C(=O)C(=O)c2ccc(O)c(OC)c2)ccc1O,0,0.5385611,2588 -123655,COC(=O)Cc1[nH]c(Cl)nc1C(N)=O,0,0.18844266,17377 -123664,CC(=O)Nc1cccc(S(N)(=O)=O)c1C,0,0.18490209,17658 -123666,CN(C)C(=O)OCC1COc2ccccc2O1,0,0.16880623,18854 -123718,CCn1c(C)nc2cc(C(N)=O)ccc21,0,0.27743456,11116 -123722,CCOC(=O)NC1=NCC(C)S1,0,0.18934694,17312 -123743,CCOP(=O)(Nc1ccc2oc(=O)c3ccccc3c2c1)OCC,0,0.5495695,2419 -123756,CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O,0,0.16813168,18905 -123761,OC1(Cc2ccccc2)CCNCC1,0,0.32814392,8400 -123770,Cc1cccc(N2CCN(CC(O)COc3ccccc3Cl)CC2)c1,0,0.3167467,8964 -123775,COc1ccc2c3c([nH]c2c1)C(C)N(C(C)=O)CC3,0,0.5077174,3175 -123778,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C)cc1,0,0.6181672,1521 -123781,COC(=O)c1ccccc1NCCO,0,0.25465783,12478 -123797,C=CCOc1ccc(S(C)(=O)=O)cc1,0,0.38898608,6088 -123840,N#C/C(=C\c1c[nH]c2ccccc12)C(N)=O,0,0.32792312,8412 -123844,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,1,0.6253569,1440 -123856,COc1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1,0,0.39797443,5790 -123860,Cc1c(NC(=O)Nc2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.39520863,5881 -123915,O=Cc1c[nH]c2ncccc12,0,0.33418262,8135 -123917,O=C(NC(=S)Nc1ccccn1)c1ccccc1,0,0.47380155,3838 -123921,NNC(=O)CNc1cccc(Br)c1,0,0.33640963,8028 -123930,O=C(O)CSc1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.086327516,23458 -123938,COc1cc(N=Nc2ccccc2C(=O)O)ccc1O,0,0.2746514,11279 -123942,CC(C)c1cc(C(C)C)n2nc(N)nc2n1,0,0.27289593,11378 -123952,COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3,0,0.5092257,3151 -123970,Nc1cc(Cl)nnc1Cl,0,0.22995983,14212 -123971,CCCCNC(=O)Nc1ncn[nH]1,0,0.24645925,13060 -123981,CC(=O)c1cc(O)c2ccccc2c1O,0,0.24704722,13028 -123991,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(O)c1,0,0.42437997,5024 -123996,CCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC,0,0.22468795,14604 -124001,CCC(=O)c1ccc(OC)c(OC)c1O,0,0.33102804,8273 -124004,COc1ccc(OC)c(NC(=O)N2CCCC(C)C2)c1,0,0.12453098,21810 -124032,c1ccc(-c2nnc(-c3ccccc3)nn2)cc1,0,0.20046963,16441 -124043,Cc1cc(NC(=O)OC(C)C)ccc1-c1ccc(NC(=O)OC(C)C)cc1C,0,0.51597965,3014 -124046,CCOC(=O)c1cnc(SCC)[nH]c1=O,0,0.12266345,21915 -124049,CC(C)CNC(=O)/C=C/C(=O)O,0,0.2982685,9941 -124079,CCOC(=O)Nc1csnn1,0,0.22376247,14693 -124084,CN1CCN(c2nc(N)c(Br)c(Cl)n2)CC1,0,0.3370894,7997 -124102,Cc1cc(Br)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(Br)c1,0,0.2933353,10199 -124107,Cc1cc(C)n2c(C)nnc2c1,0,0.22542144,14554 -124110,CNC1(C(N)=O)CCNCC1,0,0.28660452,10571 -124134,CCOP(=O)(OCC)/C(C#N)=C/c1cc(OC)ccc1OC,0,0.49456617,3426 -124135,COc1cccc2nc3cc(C)c(C)cc3nc12,0,0.79704803,311 -124138,CC(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c(Cl)c1,0,0.51668507,2998 -124154,CCOC(=O)/C(C#N)=C/c1cccc(C)c1,0,0.42040557,5137 -124169,CCSc1nc(=S)cc(C)[nH]1,0,0.1922192,17092 -124214,O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1,0,0.85897225,121 -124219,CCCCn1ccnc1C,0,0.26075998,12098 -124227,COc1ccccc1C1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O,0,0.71498215,704 -124231,COc1cc(C(=O)OCCC(C)C)cc(OC)c1O,0,0.27357143,11341 -124275,N#CCCCCN1CCCC1,0,0.28581667,10620 -124286,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,0,0.64902,1196 -124299,CCCCC(=O)N1CCCC(C)C1,0,0.20740965,15858 -124314,O=C(NCc1ccncc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.08400771,23535 -124325,Cc1cccc2nc3c(nc12)-c1ccccc1C3=O,0,0.7228544,664 -124369,Cc1cnc2cc(Cl)ccc2c1SCC(=O)O,0,0.11484012,22333 -124380,COc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1,0,0.47275242,3860 -124383,Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-],0,0.38337898,6262 -124386,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.64368063,1247 -124410,Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1,0,0.3609123,7075 -124457,NNC(=O)CCn1nnc2ccccc21,0,0.19571449,16815 -124474,CCCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.51288277,3086 -124523,Cc1cccc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)c1,0,0.58029264,1960 -124558,CN(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)(C)C,0,0.3248469,8558 -124576,COc1ccc(-n2c(O)c(C(C)=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1,0,0.30682287,9451 -124581,COC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.2560379,12405 -124584,Cc1ccccc1C(=O)NC(C(N)=O)P(=O)(OC(C)C)OC(C)C,0,0.17993802,18019 -124599,CCOC(=O)c1ccc(NC(=S)N2CCN(CCN=CC3=C(O)CC(c4ccccc4)CC3=O)CC2)cc1,0,0.30291635,9664 -124618,COc1c(/C=N/NC(=O)c2ccncc2)c(CCN(C)C(C)=O)cc2c1OCO2,0,0.33352435,8167 -124624,O=C(O)c1ccc(O)c(O)c1,0,0.17020033,18737 -124626,COc1ccccc1NC(=O)c1c(N=Cc2cccc([N+](=O)[O-])c2)cnn1C,0,0.48157877,3681 -124627,COc1ccc(/C=[N+](\[O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1OC,0,0.6107563,1597 -124633,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.35169312,7404 -124661,C/C(=N\Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.38408718,6234 -124678,CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1,0,0.41725022,5218 -124682,Cc1cc(C)n2cnnc2n1,0,0.12964803,21491 -124698,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1,0,0.16918352,18818 -124702,O=C(NCc1ccccc1)Nc1cc(Cl)ccc1Cl,0,0.3287422,8375 -124717,O=[N+]([O-])c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.14065628,20823 -124740,OCc1ncccc1O,0,0.26971847,11579 -124745,CC(C)NC(=S)Nc1c(N)[nH]c(=O)[nH]c1=O,0,0.28521058,10657 -124758,CCCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.23310728,13965 -124782,CCOC(=O)C(=O)N1CCC(C(=O)OCC)CC1,0,0.19356981,16984 -124815,CCCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)c2ccccc21,0,0.24058682,13472 -124826,CC1CN(Cc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.1925354,17067 -124842,O=C(c1ccccc1-c1nc(-c2ccccc2Cl)no1)N1CCOCC1,0,0.19150649,17161 -124853,COc1ccc(C(=O)CNc2ccc(C)cc2C)cc1,0,0.41384956,5315 -124889,O=C(NN1C(=O)C2C3C=CC([C@H]4CC34)[C@@H]2C1=O)c1ccc(Br)cc1,0,0.1209023,22022 -124901,COC(=O)NC(=C(Cl)Cl)P(=O)(c1ccccc1)c1ccccc1,0,0.42045575,5135 -124941,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1nc2ccccc2s1,0,0.37900838,6397 -124951,S=c1[nH]nc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1,0,0.43548942,4740 -124964,O=C(N/N=C/c1ccccn1)C(O)c1ccccc1,0,0.40112776,5698 -124971,CCCCc1c(O)cc(C)[nH]c1=O,0,0.31849214,8854 -124987,COc1ccc(-c2cc3nc(C)n(N)c(=O)c3s2)cc1,0,0.54087585,2548 -124996,O=C(N/N=C/C=C\c1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.35890517,7136 -125025,COc1cccc(NC(=O)C(=O)NCCc2ccc(F)cc2)c1,0,0.27003196,11563 -125033,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.618529,1517 -125036,C/C(=N\Nc1ccc2nncn2n1)c1ccc(Br)s1,0,0.35686687,7199 -125039,CCc1ccc(N2C(=O)C3C(C2=O)N2CCCN2C3c2ccccc2)cc1,0,0.35872337,7139 -125047,Cn1c(=O)c2ncn(CC(=O)O)c2n(C)c1=O,0,0.08838333,23399 -125049,COC(=O)CC(CP(=O)([O-])CN(C)C=O)C(=O)OC,0,0.12945212,21507 -125063,Fc1ccc(C(CCNCc2cccs2)c2ccco2)cc1,0,0.2753946,11244 -125072,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0,0.20239288,16272 -125083,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCSCC1,0,0.303585,9626 -125097,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,0,0.22588685,14530 -125104,CCC(=Nc1cccc(C(F)(F)F)c1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.15338543,19974 -125114,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1,0,0.44419855,4525 -125116,CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.26492277,11846 -125134,Cc1cccc(NCC(=O)N/N=C\c2ccc[nH]2)c1,0,0.382533,6287 -125138,CCOC(=O)C1=NNC2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.30043435,9812 -125160,CC(C)(CO)Nc1nc(Cl)nc(NC2CCCCC2)n1,0,0.2923386,10270 -125168,Cc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)[C@@H]3C2=O)cc1,0,0.19027053,17249 -125185,COC(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1,0,0.30777156,9402 -125188,COC(=O)c1[nH]c2cc(OC)ccc2c1N=CN(C)C,0,0.54306155,2519 -125194,CC(C)CN=CC1=C(O)c2ccccc2C1=O,0,0.30204788,9722 -125201,COc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1,0,0.52615297,2814 -125203,CC(C)(C)C(=O)O/N=C(\N)c1ccc(Br)cc1,0,0.27610645,11192 -125218,Cc1cccc(OCC(=O)N/N=C/c2cccn2C)c1,0,0.31682193,8960 -125226,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.22375183,14698 -125229,COc1ccc(CC(=O)O/N=C(\N)c2ccc(C)cc2)cc1,0,0.3138458,9105 -125251,Cc1cccc(N=C2NC(=O)/C(=C/c3cccnc3)S2)c1,0,0.71122086,723 -125298,CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.29542038,10088 -125310,Nc1ccccc1S(=O)(=O)C(F)F,0,0.27153638,11471 -125322,Cn1cnc([N+](=O)[O-])c1N=C(N)N,0,0.38668877,6157 -125347,Cc1ccccc1/C=N/n1c(-c2ccccn2)n[nH]c1=S,0,0.6332635,1346 -125363,CC(=O)N1N=C(c2ccc(Cl)cc2)OC12CCCC2,0,0.19596906,16792 -125388,COc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.42013645,5147 -125403,CNC(=S)/N=C(\Nc1ccc(C)cc1)c1ccccc1,0,0.43267384,4813 -125407,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.31569457,9023 -125463,CCCC(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C,0,0.3698061,6743 -125474,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1,0,0.35462198,7285 -125498,CC(C)n1cnc2c(=S)nc[nH]c21,0,0.18437576,17695 -125514,O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(C(=O)O)c(O)c1,0,0.062464382,23998 -125527,Cc1nc(SCC(=O)O)n[nH]1,0,0.09765773,23061 -125528,O=[N+]([O-])c1ccc2[nH]c3nc4ccccc4nc3c2c1,0,0.7774555,382 -125534,CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.30705994,9444 -125565,O=C(O)Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1,0,0.12360557,21865 -125571,Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1onc(C)c1C,0,0.3928756,5959 -125585,Nc1ccccc1SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,0,0.4070356,5509 -125602,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.45818517,4208 -125606,Cc1ccc(-n2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.30538625,9531 -125609,CCc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.19540712,16831 -125619,O=C(N/N=C/C(Br)=C/c1ccccc1)C(O)c1ccccc1,0,0.6492548,1195 -125627,CCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1,0,0.317975,8895 -125647,CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.2637496,11936 -125661,CC(C)OP(=O)(CCP(=O)(OC(C)C)OC(C)C)OC(C)C,0,0.25431818,12498 -125667,Cc1sc2ncnc(Nc3ccc(O)cc3)c2c1C,0,0.69847953,808 -125694,Cc1ccccc1NC(=O)c1c(C)cc(=O)oc1C,0,0.29834127,9935 -125696,COc1ccccc1N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,0,0.2664064,11764 -125708,CCN(CC)CCCN=Cc1c(O)n(-c2ccccc2C)c(=O)c2ccccc12,0,0.45502412,4289 -125712,Cc1cccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)c1,0,0.44381985,4535 -125743,COc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.64494175,1234 -125744,CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1,0,0.37872213,6408 -125777,C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccc(F)cc1,0,0.4945641,3427 -125804,COc1ccc(OC)c(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1,0,0.5132011,3080 -125805,C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1,0,0.2480443,12941 -125809,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)n[nH]1,0,0.7569061,476 -125816,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,0,0.22835356,14337 -125821,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.23567176,13791 -125832,O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1ccccc1C(=O)O,0,0.29136255,10320 -125847,O=S(=O)(c1ccc(Cl)nc1)N1CCc2ccccc21,0,0.33302644,8189 -125860,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC)ccc3OCC)nc12,0,0.1815363,17915 -125861,CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(O)c12,0,0.39016324,6044 -125869,Cc1cc(=O)n2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2n1,0,0.48399392,3626 -125870,O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.15121056,20141 -125871,CC1=NN(C(N)=S)C(C)(C)C1,0,0.46875244,3952 -125882,O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O,0,0.24075983,13463 -125886,CC(C)OC(=O)NC(Nc1ccccc1C(=O)O)(C(F)(F)F)C(F)(F)F,0,0.0834324,23554 -125889,CC(C)C1N(C(N)=S)N=CC1(C)C,0,0.2960362,10062 -125903,CSC(=O)NC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.23223574,14038 -125904,Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.2572548,12342 -125929,CSc1nc(N)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)s1,0,0.35897973,7135 -125947,CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1,0,0.29235527,10265 -125953,Clc1ccccc1-c1nnc2n1CCCCC2,0,0.15908575,19600 -125964,CCCC(=O)c1cc(CP(=O)(OCC)OCC)oc1C,0,0.24100132,13449 -125981,CCCCC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.47287863,3855 -126000,COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1,0,0.28889602,10439 -126019,CCC(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.47169793,3885 -126023,COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC,0,0.2649508,11844 -126027,O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc2ccccc12,0,0.42377666,5047 -126038,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1,0,0.08489288,23504 -126054,Cn1c(SCC(N)=O)nnc1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.05777842,24054 -126081,O=C(NC1CCCC1)C(c1ccco1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.121718325,21968 -126085,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1,0,0.3101893,9288 -126086,CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.054524884,24079 -126137,CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1,0,0.4643955,4075 -126143,CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccco1,0,0.22557509,14545 -126165,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1,0,0.29223403,10277 -126214,O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1,0,0.180579,17970 -126217,CS(=O)(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1,0,0.068405345,23916 -126221,CCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C,0,0.18690753,17487 -126227,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C,0,0.33983243,7882 -126248,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)s1,0,0.19144236,17166 -126268,COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC,0,0.1631325,19290 -126271,O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc2c(c1)OCO2,0,0.24539022,13133 -126290,Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.13224617,21353 -126318,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1,0,0.31906676,8822 -126328,Cc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1,0,0.26411778,11905 -126332,Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.13962206,20880 -126360,CCOc1ccccc1NC(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1,0,0.23067579,14155 -126378,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1,0,0.536894,2619 -126388,COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1,0,0.2606072,12109 -126428,CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1,0,0.2805738,10935 -126430,CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1,0,0.28844666,10460 -126431,CCN(C(=O)Cc1cccs1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1,0,0.40110803,5700 -126433,COc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O,0,0.21081182,15610 -126437,COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1,0,0.6087155,1622 -126442,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.19561645,16818 -126443,Cc1ccc(Cn2c(Sc3nccc(C)n3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.40406916,5604 -126457,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,0,0.5530101,2356 -126483,COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1,0,0.27408525,11306 -126490,CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2OC)CC1,0,0.41585732,5254 -126533,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2,0,0.15429617,19913 -126564,COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(OC)cc1,0,0.2806121,10932 -126565,COc1cc(NC(=O)Nc2ccccc2OC)c(OC)cc1NC(=O)CN1CCCCC1,0,0.16990092,18762 -126612,COC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(OC)cc1,0,0.17806898,18163 -126638,CC(C)n1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07140328,23860 -126659,Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C,0,0.3055003,9524 -126701,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.42025274,5143 -126702,COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.31985056,8773 -126707,O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.14954585,20257 -126717,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(OC)c1,0,0.17795362,18178 -126752,Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12,0,0.51457363,3047 -126772,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.076236196,23742 -126812,COc1cccc(OC(=O)CSc2nnc(-c3ccccc3Br)o2)c1,0,0.33470717,8115 -126820,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1,0,0.181233,17932 -126823,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccc(Br)cc1,0,0.16279495,19322 -126837,Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,0,0.28046256,10942 -126842,O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.3084034,9370 -126847,COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1,0,0.46625105,4036 -126861,COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)cc1,0,0.24891806,12876 -126872,CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.13154764,21385 -126908,Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1,0,0.30121386,9771 -126909,O=C(NCc1ccco1)C(c1ccccc1F)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.2065532,15926 -126926,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2)cc1,0,0.17747612,18234 -126927,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1O,0,0.10541494,22756 -126928,O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.21316047,15441 -126939,Cc1cccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1,0,0.18662874,17523 -126954,COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F,0,0.20223837,16284 -127037,Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1,0,0.28991875,10386 -127044,CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1,0,0.55256635,2361 -127046,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1,0,0.38872522,6096 -127072,COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,0,0.28772622,10506 -127183,CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccc(Br)c1,0,0.24631974,13073 -127187,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1,0,0.3598326,7111 -127190,CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O,0,0.3366587,8019 -127203,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C,0,0.23499282,13844 -127227,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1,0,0.25623137,12397 -127261,COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC,0,0.19464819,16886 -127296,O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1c2ccccc2CCc2ccccc21,0,0.20796347,15817 -127299,Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.20699103,15898 -127322,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.06634988,23946 -127352,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1,0,0.16147788,19432 -127363,O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCOCC1,0,0.34618214,7626 -127366,CCOc1ccccc1-n1c(SCC(=O)NC(C)CC)nnc1-c1ccoc1C,0,0.19106127,17195 -127374,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.30209497,9718 -127381,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1,0,0.45166558,4362 -127392,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)no1,0,0.06487015,23964 -127407,CCN(CC)C(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(OC)cc1,0,0.24227995,13350 -127447,CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1,0,0.05249528,24094 -127452,CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C,0,0.10512487,22770 -127458,CCC12CN(C(=O)c3ccc(OC)cc3)CC(CC)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O,0,0.25060377,12755 -127484,O=C1NC(=Nc2ccc(F)cc2)SC1Cc1ccc(F)cc1,0,0.43845147,4660 -127489,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.14626868,20467 -127493,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.27031246,11553 -127504,CCc1nc2sc(C(=O)O)c(N)c2c2c1CCCC2,0,0.5433841,2514 -127515,O=C1C(=O)N(Cc2ccco2)C(c2cccs2)/C1=C(\O)c1cccc([N+](=O)[O-])c1,0,0.16370425,19251 -127522,Cc1ccc(-c2nn(CCC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1,0,0.28173232,10860 -127533,Cc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1,0,0.58681726,1878 -127541,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F,0,0.2349746,13846 -127546,CCOC(=O)c1oc2nc3c(cc2c1N)CCCC3,0,0.3810952,6323 -127576,CCCCCCCC1CC(=O)C=C(C)C1C(=O)OCC,0,0.18726218,17462 -127577,COC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,1,0.44020963,4619 -127606,COc1cc(-c2n[nH]c(=S)n2-c2ccccc2C(F)(F)F)cc(OC)c1OC,0,0.30363393,9623 -127613,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c1,0,0.15084615,20164 -127629,CC(C)OP(=O)(OC(C)C)C(Nc1cccc(C(=O)O)c1)c1ccccc1,0,0.10807857,22651 -127634,FC(F)(F)c1ccccc1-n1c(-c2cnccn2)n[nH]c1=S,0,0.3058709,9501 -127636,Cc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1,0,0.3744073,6565 -127659,CCc1ccc2c(c1)c1nnc(NN)nc1n2C,0,0.36448646,6920 -127693,O=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccnc1,0,0.33303255,8187 -127703,CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.3471903,7585 -127713,COc1ccc(NC(=O)Cn2cnc3c(oc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1,0,0.12610169,21718 -127743,CCOC(=O)C1CCN(C(c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1,0,0.32981807,8331 -127751,Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1,0,0.22906724,14279 -127776,CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.07121089,23866 -127882,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CC1CCCCC1,0,0.12566486,21749 -127897,NC(=O)c1ccsc1NC(=O)COC(=O)CCOc1ccccc1,0,0.13810158,20978 -127911,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1,0,0.6894345,879 -127947,Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1,0,0.16148394,19430 -127971,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc[nH]1,0,0.16034941,19506 -127986,CCN(CC)c1nc2ccccc2[nH]c1=O,0,0.41084635,5403 -127989,COc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1,0,0.0830003,23578 -127991,CCCN(CCC)c1nc2ccccc2[nH]c1=O,0,0.29938376,9879 -127999,Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.30410928,9597 -128010,CCCC[C@@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12653074,21695 -128028,O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F,0,0.42731053,4958 -128044,CCc1[nH]c(C(=O)O)c(C)c1C(=O)OC,0,0.14012146,20857 -128046,Cc1sc2nc(CC(=O)NN)[nH]c(=O)c2c1C,0,0.3044261,9581 -128052,C/C=C/c1ccc(OCC(=O)O)c(OC)c1,0,0.2040658,16125 -128055,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.046596292,24128 -128060,CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1,0,0.31528503,9042 -128074,NC(=S)N/N=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,0,0.43322006,4801 -128081,NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1Cl,0,0.24740626,13001 -128093,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCSC2c2ccco2)cc1,0,0.35817546,7154 -128118,Oc1ccccc1N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1,0,0.5709127,2080 -128130,O=c1c2ccccc2[nH]c(=S)n1-c1cccnc1,0,0.2827042,10801 -128137,COc1ccc(N2C(=O)CC(Nc3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.2792621,11005 -128149,CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.40211046,5667 -128160,CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.13984342,20864 -128162,CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1Br,0,0.18464328,17677 -128164,Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccnc2)cs1,0,0.1821382,17870 -128201,Oc1ccccc1/C=N/Nc1nn[nH]n1,0,0.5711511,2078 -128204,CCOC(=O)c1cc(C#N)c(SCC(N)=O)[nH]c1=O,0,0.0522076,24096 -128205,O=c1[nH]nc(-c2ccccc2)c2nn(-c3ccc(Br)cc3)cc12,0,0.673843,991 -128212,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1,0,0.115884,22283 -128219,Cc1nc(NC(=O)CSc2nncs2)c(Cl)cc1Cl,0,0.23649316,13737 -128265,COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc(S(N)(=O)=O)cc4)C3=N)n2)cc1OC,0,0.24706058,13026 -128375,NC(Cc1ccc(OC(F)F)cc1)C(=O)O,0,0.19557366,16821 -128389,O=C(COc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2884208,10462 -128393,O=C(CCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1,0,0.09586358,23140 -128428,CCOC(=O)C1CCCN(C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.15673757,19748 -128449,Cc1[nH]c2ccccc2c1C(=O)CSc1nccc(=O)[nH]1,0,0.25813374,12295 -128454,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.5220016,2889 -128456,Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1S(=O)(=O)N1CCOCC1,0,0.15873626,19620 -128461,CCOC(=O)N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.1673285,18962 -128462,Cc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C,0,0.121019594,22011 -128493,O=C(CSc1nccc(=O)[nH]1)NC1CCCc2ccccc21,0,0.20383315,16146 -128495,COc1cc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O,0,0.12891936,21541 -128513,O=c1c2ccccc2c(C=Nc2ccccc2O)c(O)n1-c1nccs1,0,0.60466164,1672 -128519,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1,0,0.7544822,491 -128520,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccs1,0,0.30034077,9814 -128527,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.16057186,19481 -128585,O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1,0,0.2821865,10828 -128598,COc1ccc(C(=O)NNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,0,0.5291254,2761 -128604,COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(OC)c1,0,0.73853236,587 -128620,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O,0,0.6055055,1661 -128653,Cc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,0,0.41258585,5345 -128700,NC(=O)N/N=C/C=C/c1ccc(F)cc1,0,0.4178321,5203 -128744,COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Cl)c1,0,0.16975592,18774 -128754,Cc1ccccc1NC(=O)CC1SC(=Nc2ccc(O)cc2)NC1=O,0,0.24386147,13239 -128763,Nc1ccccc1C(=O)NNC(=O)C(=O)/C=C(\O)c1ccccc1,0,0.43151677,4860 -128790,O=c1[nH]c2cc(S(=O)(=O)CCO)ccc2o1,0,0.17872307,18114 -128791,C/C(=N/NC(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1,0,0.51868963,2947 -128799,COc1ccccc1N1C(=S)NC2CS(=O)(=O)CC21,0,0.15323536,19990 -128805,Cc1ccccc1C(=O)NNC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.10667258,22706 -128807,Oc1c(C=Nc2ccc(Cl)cn2)sc2ccccc12,0,0.7690382,423 -128867,COC(=O)C(O)(c1ccc(NC(=O)c2cccs2)cc1)C(F)(F)F,0,0.2913688,10318 -128873,COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C,0,0.5764994,2004 -128884,CC(C)=NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.40368202,5617 -128892,COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,0,0.5974101,1763 -128900,N#Cc1c(N)n(-c2ccc(N)cc2)c2nc3ccccc3nc12,0,0.83439946,179 -128914,CCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=S)[nH]c1=O,0,0.31832325,8869 -128917,CCOC(=O)/C(=C/C1=C/C(=C/N(C)C)C(=O)O1)C(C)=O,0,0.1498759,20228 -128920,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccncc1,0,0.92652047,35 -128947,N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@@H]3C2=O)cc1,0,0.3374233,7978 -128965,COc1cc(C(NC=O)C(=O)Nc2c(C)cccc2C)ccc1O,0,0.6022773,1713 -128993,O=C(CC1SC(=Nc2ccc(O)cc2)NC1=O)Nc1ccccc1,0,0.32679212,8467 -129039,CCOC(=O)NC(N(O)c1cccc(Cl)c1)C(Cl)(Cl)Cl,0,0.31268746,9171 -129053,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21,0,0.41351652,5325 -129060,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(C)cc2O)n[nH]1,0,0.50600183,3207 -129070,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.39182383,5993 -129072,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cncc(Br)c2)c1O,0,0.87834275,88 -129075,COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O,0,0.8533201,132 -129100,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)n[nH]1,1,0.7488175,521 -129123,O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(F)cc1,0,0.22718672,14433 -129127,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccc(O)cc1O,0,0.7503089,513 -129172,COc1ccccc1NC(=S)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.52422357,2846 -129182,O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1,1,0.79741335,308 -129192,CCOc1ccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2CC)COC(C)(C)C4)cc1,0,0.31382143,9107 -129209,Nc1nc(NCC2CCCO2)nc(Nc2ccccc2F)c1[N+](=O)[O-],0,0.3730311,6616 -129221,CCn1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.24745013,12992 -129226,COc1ccc(C2(C#N)CCC(=O)N2c2ccccc2)cc1,0,0.2846562,10688 -129232,OC[C@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O,0,0.51708657,2990 -129249,Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)s2)cc1,0,0.37578183,6527 -129277,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.22280367,14770 -129283,COc1ccc(NC(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1,1,0.82354856,217 -129289,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,0,0.44018546,4620 -129291,C/C=C(\C)C(=O)N[C@@H](C)CN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(OC)cc1,0,0.29732493,9993 -129331,COc1ccc(-c2ncnc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1,0,0.67776775,966 -129332,CCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.26504722,11836 -129333,CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O,0,0.21291882,15459 -129345,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)C=C(C)C)c1,0,0.34451896,7700 -129347,COc1cc(/C=N/NC(=O)NC2CCCCC2)cc(OC)c1O,0,0.5579488,2270 -129350,CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)C1,0,0.09209839,23273 -129352,Cc1cccc(N/N=C/c2ccc(O)c(O)c2O)c1,0,0.767675,429 -129378,NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.2587617,12237 -129379,CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15633522,19780 -129423,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)c(O)c1,0,0.3082051,9382 -129427,O=C1CCCN1CCCNS(=O)(=O)c1ccc(F)cc1F,0,0.16915609,18821 -129432,CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.24021815,13496 -129446,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NC1CCCCC1,0,0.2892066,10425 -129464,Cc1ccc(NC(=O)NCCCl)cc1S(=O)(=O)N1CCOCC1,0,0.5721012,2057 -129466,CC(CNS(=O)(=O)c1ccccc1)Sc1ncccn1,0,0.3250667,8549 -129468,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccco2)c1,0,0.2758473,11213 -129469,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OC,0,0.5502827,2404 -129470,COc1cc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.667928,1033 -129492,C=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.5834928,1923 -129506,Cc1ccc(OCCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,1,0.30010468,9827 -129555,COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1,0,0.13571376,21144 -129586,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1,0,0.12803537,21604 -129608,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13324502,21300 -129633,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc(OC)c1,0,0.22881344,14294 -129642,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccccc5c4n3C)CC2)c1C,0,0.3718112,6664 -129674,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1OC,0,0.28812203,10479 -129689,CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1,0,0.1615275,19424 -129702,COc1cc(C2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC,0,0.31712034,8944 -129709,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)c(C)c1,0,0.44763136,4457 -129724,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.27909952,11014 -129730,Cc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1,0,0.28760362,10511 -129757,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1,0,0.16697873,18991 -129771,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.06906204,23900 -129796,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c(OC)c1,0,0.11599587,22277 -129829,CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.14116946,20798 -129830,CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1,0,0.12346719,21871 -129855,COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC,0,0.49820226,3360 -129872,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O,0,0.27474904,11275 -129926,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2C(C)CCCC2C)c(C)o1,0,0.06377457,23977 -129959,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nn(C)c1C,0,0.20429674,16107 -129961,COc1ccc(N2CCN(CCCNC(=O)CN3CCN(Cc4ccccc4C)C3=O)CC2)cc1,0,0.14311928,20679 -129963,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21,0,0.27270472,11387 -129973,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.110582,22542 -129991,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1,0,0.27118933,11494 -130007,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,0,0.31598717,9008 -130014,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.24934492,12846 -130047,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1,0,0.39819708,5785 -130065,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,0,0.5053461,3224 -130074,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12,0,0.27685806,11150 -130077,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.16633514,19050 -130079,c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.29906657,9892 -130092,O=C(/C=C/c1ccccc1)NCCc1ccccc1,0,0.40275466,5651 -130096,CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O,0,0.7451634,544 -130112,COc1ccc(CCC(=O)O)c(O)c1,0,0.19362724,16980 -130118,O=C(NC1CC1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1,0,0.15511295,19864 -130178,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.071174115,23868 -130182,C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1,0,0.07149559,23859 -130190,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1,0,0.13007785,21468 -130204,Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(O)c2)cc1,0,0.34927592,7496 -130209,O=C1NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N1,0,0.40242797,5660 -130216,Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O,0,0.36665973,6864 -130227,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@@H](C)[C@@H](C)C2,0,0.5593153,2249 -130261,COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.26611513,11777 -130264,COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.21568999,15240 -130347,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O,0,0.2769574,11146 -130394,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.20946443,15722 -130404,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1,0,0.24409223,13219 -130428,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1,0,0.32684365,8466 -130439,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1,0,0.12505427,21779 -130483,O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1ccccc1,0,0.5667032,2144 -130524,O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1,1,0.8364631,176 -130527,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,0,0.65648293,1138 -130528,CCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.82733405,202 -130534,N/C(=N\N=C\c1cccc([N+](=O)[O-])c1)c1nonc1N,0,0.43576017,4734 -130548,Cc1nc2nc(SCC(=O)c3ccccc3)[nH]c2cc1Br,0,0.26392117,11919 -130552,COc1ccc(OC)c(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1,0,0.7080352,740 -130560,CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1,0,0.28347945,10754 -130586,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(Cl)cc1,0,0.5755886,2014 -130589,NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1,0,0.16245873,19348 -130595,COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1,0,0.6786908,960 -130597,COc1ccc2c(c1)c(/C=N/Nc1ccc(C(=O)O)cc1)c(C)n2C,0,0.69676703,817 -130600,O=C(Nc1nnc(COc2ccc(Br)cc2)s1)c1ccco1,0,0.3378324,7962 -130608,COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O,0,0.5777818,1989 -130615,Nc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1,1,0.7712304,412 -130621,O=C(Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn12)c1ccccc1Cl,0,0.3126861,9172 -130629,Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc32)cc1,0,0.3722751,6648 -130643,O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1,0,0.27550188,11236 -130645,O=C(Nc1nnc(COc2ccccc2F)s1)Nc1ccccc1F,0,0.59889156,1749 -130700,O=C(O)Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21,0,0.5899826,1838 -130701,O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1,0,0.22586678,14531 -130733,O=C1NC(=S)N/C1=C\C=C\c1ccccc1,0,0.6207297,1486 -130736,NC(=O)CSc1nnc(-c2ccccn2)n1N,0,0.13992083,20863 -130740,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccc(C(=O)O)cc1,0,0.3698448,6739 -130754,Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1,1,0.8660843,114 -130768,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4F)CC3)cc21,0,0.16866864,18864 -130779,COc1ccccc1C(=O)N/N=C1/NC(=O)CC(C(=O)Nc2ccccc2)S1,0,0.12632754,21709 -130792,Cc1cc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n2o1,0,0.50743353,3176 -130793,Cc1nc(N2CCOCC2)[nH]c(=O)c1C(O)C(Cl)(Cl)Cl,0,0.26780146,11681 -130801,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Cl)c1COc1ccc(F)cc1,0,0.6392062,1299 -130802,NC(=O)COn1c(SCC(N)=O)nc2ccccc2c1=O,0,0.06301942,23991 -130803,O=C(CN1C(=O)c2ccccc2C1=O)Nc1nccs1,0,0.093987316,23211 -130813,O=C1OC(Nc2ccc(F)c([N+](=O)[O-])c2)c2ccccc21,0,0.65666777,1133 -130823,COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1,0,0.6420951,1273 -130824,c1ccc(Nc2ncnc3[nH]ncc23)cc1,0,0.3544572,7292 -130825,COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1,0,0.60426855,1679 -130826,Cc1cc(C)c2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.30258176,9687 -130852,CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.08031676,23647 -130885,COCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.08402821,23534 -130908,Nc1c(C(=O)[O-])sc2nc3c(cc12)CCCC3,0,0.4685789,3957 -130926,C[C@@H]1NC(=O)/C(=C\c2ccccc2Cl)NC1=O,0,0.55763394,2277 -130931,COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0,0.31348127,9133 -130934,O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccc(F)cc1,0,0.27020234,11556 -130954,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,0,0.29825976,9942 -130975,CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21,0,0.21562327,15244 -130977,Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1,0,0.5366151,2623 -130983,CCCCOC(=O)c1ccc(N=Nc2c(C)c(C#N)c(O)[nH]c2=O)cc1,0,0.53870976,2583 -131022,CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1,0,0.5475559,2460 -131026,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.16935039,18803 -131029,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.12236799,21933 -131047,O=S1(=O)CC2SC(=S)N(c3ccccc3)C2C1,0,0.2227146,14777 -131065,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1,1,0.71229625,717 -131082,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.4172489,5219 -131093,Cc1c(C=N)c(O)n(C)c(=O)c1C#N,0,0.4908415,3499 -131118,O=C(CC(=O)N/N=C/c1ccc(F)cc1)N/N=C/c1ccc(F)cc1,0,0.5304363,2733 -131139,O=C(O)/C=C\C(=O)Nc1ccc(F)c(F)c1F,0,0.29740357,9988 -131141,COc1cc(OC)nc(/N=C/NO)n1,0,0.2622302,12020 -131152,CSc1n[nH]c(=O)n1-c1cccc(Cl)c1,0,0.25060585,12754 -131186,CCc1ccccc1NNC(=O)c1snnc1C,1,0.2722991,11414 -131202,O=C(NCC(O)c1ccccc1)c1ccccc1,0,0.31648788,8978 -131234,CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCCN2CCOCC2)cc1,0,0.34538168,7661 -131303,COc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1,0,0.22832158,14340 -131308,CN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1,0,0.34868142,7521 -131313,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(F)cc1,0,0.19730645,16686 -131338,COc1ccc(C2Nc3cc(OC)ccc3-n3cccc32)cc1,1,0.6103134,1602 -131343,Cc1ncc(S(=O)(=O)C(C)(C)C)c(N)n1,0,0.1379803,20984 -131352,NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.52618587,2813 -131371,COc1ccccc1OCC(O)CNCc1ccc2c(c1)OCO2,0,0.2674781,11703 -131394,CSc1nc2cc(C)nn2c(-c2ccccc2)c1C#N,0,0.6188654,1511 -131397,CNC(=O)Nc1ccc(C2SCCS2)cc1,0,0.22591999,14526 -131398,CCCCNC(=O)Nc1ccc(C2SCCS2)cc1,0,0.25593626,12414 -131413,CN(C)c1cccc2c1c(NC(=O)c1ccc(Cl)cc1)nn2C,0,0.550269,2405 -131422,O=C(NNc1ccccc1C(F)(F)F)c1cccs1,0,0.32390198,8594 -131426,CCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C,0,0.41703114,5224 -131430,O=C(NNc1cc(Cl)ccc1Cl)c1cccs1,0,0.36659324,6867 -131431,O=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1,0,0.25365767,12534 -131442,Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.3010205,9779 -131446,Cc1cc(Cl)ccc1NNC(=O)c1cccs1,0,0.35577106,7235 -131457,O=C(CN1CCCCC1)Nc1ccc(C(F)(F)F)cc1Cl,0,0.15326984,19986 -131470,CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccccc3)n2)c1,0,0.1803819,17990 -131529,Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(F)cc1F,0,0.45984307,4177 -131553,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)O,0,0.21235937,15495 -131586,O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.35360855,7325 -131591,CCN(CC)C(=O)CSc1nnc2nnc3cc(Cl)ccc3n12,0,0.120013475,22065 -131602,COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1,0,0.22440132,14634 -131604,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.24396677,13229 -131606,CSCCn1c(C(C)(C)C)cc(C(=O)O)c1C,0,0.10610304,22726 -131643,N#C/C(=N\Nc1cccc(F)c1)C(=O)C1CC1,0,0.31280923,9161 -131655,Cc1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1,0,0.4387528,4650 -131667,Fc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.4245232,5020 -131679,Cc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1,0,0.22813545,14357 -131683,CC(=O)Nc1nc(C)c(Oc2ccc(Cl)cc2)c(=O)[nH]1,0,0.49977142,3325 -131686,Cc1cc(C(=O)NNc2ccccc2F)no1,0,0.3481257,7551 -131692,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N(C)C,0,0.3907571,6024 -131711,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F,0,0.26829115,11655 -131717,CCOC(=O)c1ccc(OC)c(OC)c1Cl,0,0.28058934,10934 -131726,O=c1nc(SCc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1,0,0.47630656,3789 -131731,CC(=O)CC(c1ccccc1[N+](=O)[O-])c1c(O)c2ccccc2oc1=O,0,0.4243195,5028 -131737,CCOC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1,0,0.22080834,14907 -131744,Cc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1,0,0.47550035,3804 -131770,O=C(Nc1ccc(F)cc1F)c1c(C(F)(F)F)ccnc1Oc1ccc(Cl)cc1,0,0.58993345,1839 -131775,CCNC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1,0,0.21178168,15536 -131812,O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1,0,0.36364213,6945 -131823,COC(=O)/C(C#N)=C/c1cc(C)sc1C,0,0.4677307,3986 -131874,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccccc1,0,0.35152328,7409 -131898,Clc1ccc(/C=N\Nc2ccccc2)cc1,0,0.56693137,2138 -131909,COc1ccc(CCNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,0,0.6031684,1697 -131925,N#Cc1c(N2CCCC2)ccc(Br)c1Cl,0,0.29702654,10015 -131929,N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N,0,0.39931095,5755 -131949,COC(=O)Nc1cc(C)n(-c2ccccc2)n1,0,0.32285482,8642 -131950,Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-],0,0.6822436,931 -131956,COc1ccc(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.20974053,15705 -131963,CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N,0,0.34025463,7866 -131978,N#Cc1c(F)cccc1NCc1cccs1,0,0.36394888,6936 -131994,CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.18609136,17554 -131997,CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1F,0,0.39974424,5745 -132005,OCCNC(=S)Nc1cc(Cl)cc(Cl)c1,0,0.3476367,7566 -132029,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C)n1,0,0.4605897,4156 -132054,Cc1cc(C)cc(NC(=S)N(C)C)c1,0,0.27764893,11105 -132058,COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(OC)c2)CC1,0,0.6088941,1619 -132071,COc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.47020802,3922 -132072,N/C(=N\O)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1,0,0.3053582,9534 -132096,CC(C)(C)c1ccc(-c2noc(-c3ccno3)n2)cc1,0,0.18903908,17340 -132134,Clc1cccc(Cl)c1-c1noc(-c2ccno2)n1,0,0.2611681,12074 -132147,COC(=O)c1c(C)cc(C)c2c1CC(C)(C)C2=O,0,0.45816314,4209 -132165,COc1ccc(NC(=S)Nc2cccc(C)n2)cc1,0,0.30811217,9386 -132176,CC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1,0,0.42149463,5102 -132198,CC(C)(C)NNC(=S)Nc1cccc(F)c1,0,0.25547558,12433 -132222,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1,0,0.44836497,4440 -132233,COc1cc(NC(N)=S)c(OC)cc1Cl,0,0.3039821,9608 -132236,CN(C)C(=O)Nc1ccccc1,0,0.22212595,14812 -132245,COc1ccc(CCNC2=NCCS2)cc1OC,0,0.3045907,9570 -132253,OCCNc1nc2ccccc2nc1NCCO,0,0.36607057,6878 -132255,COc1ccc(COc2cccnc2N)cc1,0,0.2317186,14083 -132282,CNC(=S)NNC(=O)c1ccccc1Cl,0,0.39090374,6021 -132290,O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.44890463,4428 -132303,CCOC(=O)c1c(Nc2ccccc2OCCOC)n[nH]c1C,0,0.33400884,8142 -132331,Nc1nc(Nc2cccc(Cl)c2)n[nH]1,0,0.28161743,10869 -132364,Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc2cc(Cl)ccc2c(=O)o1,0,0.5020423,3283 -132399,CN(C(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(Cl)c(Cl)c1,0,0.5328924,2686 -132417,Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.56476283,2168 -132418,Cc1cc(C)c2c(N)c(C(=O)c3ccccc3Cl)sc2n1,0,0.8303422,190 -132423,C=CCSc1nc(C)cc(C(=O)OCC)c1C#N,0,0.4142891,5302 -132432,Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)c(Cl)c1,0,0.5491968,2429 -132438,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2C(C)O)cc(OC)c1OC,0,0.33323354,8178 -132463,O=C1NC[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O,0,0.2403481,13486 -132496,CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(Br)c2C1,0,0.21672702,15164 -132514,COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.24937314,12841 -132523,CN(C)c1ccc2nsnc2c1[N+](=O)[O-],0,0.42738497,4955 -132540,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1cccnc1,0,0.25667948,12368 -132550,COCCOc1cc2ncnc(N3CCC(C(=O)O)CC3)c2cc1OCCOC,0,0.2511635,12711 -132565,Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1,0,0.41476166,5280 -132568,O=C(O)COCC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.110081695,22561 -132570,N#C/C(=C\c1cccs1)C(=O)N1CCOCC1,0,0.24204232,13372 -132580,Cc1onc(-c2ccccc2Cl)c1C(=O)c1ccccc1,0,0.49162102,3484 -132588,COC(=O)c1c(NS(=O)(=O)c2ccccc2)csc1C,0,0.35268196,7357 -132593,Cn1nccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.35295773,7344 -132611,CNc1ccc(Cl)cc1C(N)=O,0,0.28699866,10545 -132631,O=C1Nc2ccccc2C1Cc1ccccc1,0,0.37129176,6686 -132632,Cn1c(=O)c2c(ncn2CC(COCc2ccccc2)OCc2ccccc2)n(C)c1=O,0,0.1699774,18756 -132636,O=C(NNc1ccc(Cl)cc1)c1sccc1Cl,0,0.37026706,6721 -132645,Cc1ccc(-c2csc3nc4ccc(C(=O)NCCO)cc4c(=O)n23)cc1,0,0.41861352,5172 -132671,CCc1cc(C(=O)c2ccc(OC)cc2)c(N)s1,0,0.4569564,4234 -132673,O=C1NC[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O,0,0.2403481,13487 -132688,CCCSc1ncccc1C(=O)O,0,0.116649486,22250 -132705,CC(=O)c1sc(C(C)(C)C)cc1NC(=O)CCC(=O)O,0,0.07101438,23872 -132710,O=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1-c1ccccc1,0,0.50028807,3314 -132715,Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)n1,0,0.38308695,6271 -132730,Cc1cc(-c2ccccc2)nc2oc3c(c12)NC(=O)CN(c1ccccc1)C3=O,1,0.56064177,2233 -132741,Cc1ccc(NNC(=O)c2c(C)noc2C)cc1Cl,0,0.5170263,2992 -132796,Cc1cc2c(NC(=O)Nc3ccc(F)cc3)cccc2nn1,0,0.3194109,8799 -132798,O=C(c1ccccc1)n1ccc(-c2cccs2)n1,0,0.2832894,10769 -132801,COc1ccc(C(=O)c2c(NC(C)=O)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1,0,0.50007164,3320 -132809,O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2,0,0.18674801,17506 -132832,CCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc1cccc(SC)c1,0,0.5034228,3267 -132843,Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ncccc2[N+](=O)[O-])CC1,0,0.5125311,3090 -132847,Cc1cccc(NC(=S)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1,0,0.31953174,8793 -132890,Nc1nccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1,0,0.6432658,1253 -132898,CCOC(=O)C(=CNNc1ccccc1)C(=O)OCC,0,0.332117,8216 -132903,CCOC(=O)C(=CNc1ccccc1N1CCOCC1)C(=O)OCC,0,0.30082378,9789 -132913,Cc1nn(-c2ccccc2)nc1C(=O)NN,0,0.3555304,7249 -132918,Brc1cc(Br)cc(CN2CCSCC2)c1,0,0.24848075,12910 -132924,N#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1,0,0.19464174,16887 -132932,O=S(=O)(NNc1nccc(C(F)(F)F)n1)c1cccc(Cl)c1Cl,0,0.47414428,3833 -132952,O=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,0,0.3623903,6999 -132966,O=C(c1ccc(Cl)cc1Cl)N1CCSCC1,0,0.2631291,11969 -133010,CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,0,0.16502015,19151 -133015,Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1,0,0.5256994,2824 -133022,O=[N+]([O-])c1ccc(N2CCOCC2)cc1O,0,0.24647376,13058 -133025,COc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1,0,0.1842719,17703 -133050,S=c1nccc(-c2ccc(Cl)cc2)[nH]1,0,0.43199337,4845 -133064,C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccccc1C,0,0.12934637,21518 -133072,C/C(=N\O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.30558428,9521 -133090,CN(C)c1cc(-c2ccc(Cl)cc2)oc(=O)c1Cl,0,0.52653736,2805 -133117,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1CC(C)OC(C)C1,0,0.32384396,8595 -133142,CC(C)n1cc(/C(N)=N/O)c(=O)n(Cc2ccccc2)c1=O,0,0.22909744,14276 -133152,CC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1,0,0.43218434,4833 -133182,Cc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)c(C)c1,0,0.14971828,20245 -133191,COc1ccc(-c2[nH]ncc2CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.44432816,4523 -133234,CC(C)Nc1nc2cccnc2s1,0,0.3277715,8420 -133244,Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cccc1Cl,0,0.26684844,11740 -133250,CC(C)Sc1nnc(OC(=O)N(C)C)n1-c1ccccc1,0,0.14419702,20603 -133274,Cc1cccc(C)c1NC(=S)NC(C)(C)CO,0,0.26927564,11606 -133299,CCc1cccc(CC)c1NC(=S)Nc1cccc(Cl)c1Cl,0,0.5382763,2590 -133322,N/C(COc1ccc(Cl)cc1Cl)=N\O,0,0.3375424,7973 -133347,CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F,0,0.41745934,5213 -133350,CCOC(=O)c1cc(-c2csc(-c3ccc(C(C)(C)C)cc3)n2)on1,0,0.55999386,2244 -133374,COc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)cc1OC,0,0.6283958,1402 -133407,O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3cccc(F)c3)o2)c1,0,0.5048702,3235 -133423,Cc1ccc(NC(=O)c2c(C)noc2-c2snnc2C)cc1,0,0.45790425,4217 -133464,Cc1nc(-c2cc(-c3nc(-c4ccc(C(C)(C)C)cc4)no3)no2)cs1,0,0.28723347,10534 -133467,Cc1nc(N)ncc1Sc1ccccc1,0,0.38432714,6227 -133469,CN(C)C(=O)Oc1noc2ccccc12,0,0.21350999,15413 -133477,Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N/N=C/c2ccccc2)n1,0,0.7798028,367 -133526,CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1,0,0.37566245,6534 -133532,Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O,0,0.6437236,1246 -133543,COc1ccc2[nH]c(C(=O)N(C)c3ccc(F)cc3F)cc2c1,0,0.48658168,3579 -133548,CC(C)NC(=O)CSc1nnc(-c2ccc3ncccc3c2)n1C,0,0.17938736,18057 -133554,CNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.39303544,5949 -133563,O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1ccc(Cl)cc1Cl,0,0.5601019,2243 -133565,CC(C)(C)C(=O)/C(C#N)=C/c1cccs1,0,0.43368435,4783 -133576,COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1,0,0.47723892,3769 -133589,CS/C(=C\C(=O)c1ccco1)Nc1ccccc1Cl,0,0.30406767,9601 -133599,CNC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.3880176,6117 -133618,CCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1,0,0.38269308,6281 -133624,Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1,1,0.31861034,8847 -133642,CCOC(=O)c1cn2nc(Oc3ccc(OC)cc3)ccc2n1,0,0.2711242,11497 -133659,COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccc(C)cc3)c2=O)cc1,0,0.37395695,6576 -133667,Clc1ccc(-c2csc(-c3ccno3)n2)cc1,0,0.44609568,4488 -133669,Cc1nn(-c2ccc(F)cc2F)c(=O)c2noc(C)c12,0,0.5019789,3287 -133677,Cc1ccc2nc(C)c3c(c2c1)N(c1ccccc1)CC3,0,0.73844665,588 -133693,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.35208175,7388 -133696,CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)c(Cl)c1,0,0.14341377,20663 -133742,CCOc1ccsc1C(=O)OC,0,0.29227966,10275 -133750,COc1cccc(Cl)c1NC(=O)N1CCN(c2cc(C)nc3ccccc23)CC1,0,0.68092054,942 -133752,CCOC(=O)C1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1,0,0.24869512,12890 -133766,N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)OC2,0,0.4472268,4468 -133785,Cn1ncc(Br)c1NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.28896093,10435 -133801,Cc1csc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc12,0,0.5704086,2084 -133815,Cc1ccc(-n2c(CC#N)n[nH]c2=S)c(C)c1,0,0.26844513,11641 -133822,COc1ccccc1NC(=S)NC1CC2CCC1C2,0,0.29809082,9955 -133841,O=C(NNC(=O)c1ccccc1Cl)c1ccccc1Cl,0,0.3137235,9113 -133898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl,0,0.4180441,5200 -133909,COC(=O)c1sccc1NC(=S)Nc1ccc(C)cc1,0,0.30281082,9671 -133913,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,0,0.44934785,4418 -133977,COC(=O)c1ccc2nccnc2c1,0,0.25664327,12369 -133993,COc1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1,0,0.43674225,4702 -134000,Cc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.35476407,7278 -134052,CCOC(=O)CN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C,0,0.2318777,14067 -134064,O=c1c2ccccc2nnn1-c1ccc(Br)cc1,0,0.40733463,5504 -134094,CCOC(=O)c1ccc(N2C(=O)CC(C)(CC)CC2=O)cc1,0,0.122582085,21922 -134117,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl,0,0.15418269,19926 -134143,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2ccccc2)c2cccc(F)c12,0,0.51909435,2939 -134146,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,0,0.3985128,5774 -134166,Cc1ccccc1Nc1ncc(C#N)c(N)n1,0,0.5857009,1894 -134196,CC(=O)Nc1scc(C)c1-c1nc2ccccc2s1,0,0.6371749,1321 -134208,CC(C)c1ccc(Nc2nnns2)cc1,0,0.24199443,13381 -134260,CCOC(=O)C(C)Oc1ccc(NC(=O)C(Cl)Cl)cc1,0,0.25788313,12309 -134261,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NNC(=O)N(C)C,0,0.1699584,18758 -134281,O=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1,1,0.7158938,698 -134282,COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.1511542,20145 -134289,Nc1ccccc1SCc1ccccc1Cl,0,0.28715786,10538 -134343,CCOC(=O)C1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1,0,0.16296361,19304 -134352,Cc1ccc(Sc2ccc(N)cn2)cc1,0,0.40805167,5481 -134357,Nc1ccccc1C(=O)NC1CCCCNC1=O,0,0.19473936,16876 -134382,Cc1oc2ccccc2c1CNC(=O)N(C)C,0,0.25184208,12663 -134387,Cc1ccc(COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.36708215,6844 -134466,Cc1cc(C)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1,0,0.40407604,5603 -134468,Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(F)cc1,0,0.37106958,6690 -134485,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,0,0.47854617,3741 -134503,CCn1nc(C)cc1C(=O)Sc1cccc(Br)c1,0,0.29472992,10124 -134518,Cc1cc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)no1,0,0.2780977,11077 -134537,Cc1cc(NC(=O)CN2CCOCC2)n(-c2ccccc2)n1,0,0.15599388,19805 -134564,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.14703144,20418 -134572,CCOC(=O)N1CCc2c(sc(NC(=O)CN(CC)CC)c2C#N)C1,0,0.23894294,13587 -134584,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2)n1,0,0.330454,8298 -134588,O=C(Nc1ccno1)Nc1ccc(Cl)cc1Cl,0,0.27919,11008 -134591,Cc1ccc(NC(=O)Nc2ccno2)cc1,0,0.27853775,11056 -134597,CC(C)(C)c1ccc(NC(=O)c2ccsc2)cc1,0,0.28711808,10540 -134601,CC(C)(C)NC(=S)NC1CC1,0,0.30563053,9517 -134620,O=S(=O)(c1ccc(F)cc1)N1CC=C(c2ccccc2)CC1,0,0.29588398,10069 -134657,CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2ccccc2)o1,0,0.23180953,14076 -134679,NC(=S)COc1ccccc1,0,0.3200369,8763 -134703,Cc1noc(C)c1-c1nc(CSc2ccccc2)no1,0,0.25868687,12246 -134714,CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Oc1ccccc1,0,0.18699788,17485 -134720,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccccc1,0,0.2584861,12264 -134734,COc1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1,0,0.44361997,4537 -134746,Nc1ccc(Oc2c(Cl)cccc2Cl)nc1,0,0.44515818,4503 -134750,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncc(Br)cn2)CC1,0,0.3389147,7913 -134753,Cc1nc2c(C)cccn2c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.75253075,503 -134767,COc1cc2c(cc1Cl)C(=O)C(F)(c1ccccc1)C(=O)N2,0,0.78475845,350 -134782,CCOC(=O)c1cc(CO)cc(C(=O)OCC)c1,0,0.21461104,15332 -134788,COC(=O)c1cc2c(N)c(C(=O)c3ccccc3)sc2nc1C(OC)OC,0,0.75455326,489 -134811,CCN(CC)CCCNC(=O)/C=C/C(=O)O,0,0.21443,15348 -134813,Cc1ccc(F)cc1S(=O)(=O)NCc1ccc(N2CCN(C)CC2)cc1,0,0.27695435,11147 -134823,Fc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,0,0.42913854,4915 -134826,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)Nc1ccccc1Cl,0,0.2012273,16378 -134858,CC1(C)CN=C(Nc2ccc(F)c(Cl)c2)S1,0,0.3192713,8806 -134883,CCCCOC(=O)c1nnc(-c2ccc(Cl)cc2)o1,0,0.16927607,18808 -134902,O=C(O)c1ccc(Oc2ccccc2)o1,0,0.15114841,20147 -134933,CSc1ccc(NC(=O)NCc2ccccc2)cc1,0,0.28714985,10539 -134938,Cc1cc(C(=O)O)oc(=O)c1,0,0.12572122,21745 -134940,COC(=O)c1nnn(-c2cccc(Cl)c2)c1C(=O)OC,0,0.1923141,17082 -134967,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cn1,0,0.3651686,6900 -134970,COc1cc(C(F)(F)F)c(C(=O)NCc2cccc(Cl)c2)cn1,0,0.33793485,7954 -134989,COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2,0,0.5746836,2024 -135011,CC(C)(C)C(=O)OCc1nc(-c2ccc(Cl)cc2)cs1,0,0.21286592,15462 -135022,O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(F)cc1F,0,0.35455018,7289 -135043,CN(C(=O)c1cnccc1C(F)(F)F)c1ccc(Cl)cc1,0,0.30631816,9473 -135047,COc1ccc(CCNC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1OC,0,0.19470045,16879 -135061,Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccc(F)cc1F,0,0.37166747,6670 -135062,Cc1cc(C)cc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1,0,0.504616,3238 -135082,NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1,0,0.4600448,4173 -135133,COc1ccc(N=C2SCC(c3ccccc3)=NN2C)cc1,0,0.63789296,1311 -135144,O=C(O)Cc1ccc(C(=O)CSc2ccccc2)s1,0,0.10259356,22876 -135155,O=C(O)C1CCN(C(=O)CCc2ccccc2)CC1,0,0.17513554,18398 -135161,O=C(O)CC1(CC(=O)Nc2ccc(F)cc2F)CCCCC1,0,0.11469892,22344 -135167,NC(=S)NNC(=O)c1ccccc1Cl,0,0.34046784,7856 -135178,CCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.16515975,19141 -135208,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1F,0,0.35039636,7452 -135222,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccccc1,0,0.28093076,10915 -135238,Cc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1,0,0.1823044,17854 -135274,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1Cl,0,0.46076772,4149 -135275,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.33442202,8127 -135278,Cc1onc(-c2ccccc2)c1NC(=O)N(CCC(=O)O)Cc1ccccc1,0,0.2635833,11944 -135281,CCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O,0,0.12847373,21577 -135327,O=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1,0,0.24497887,13157 -135340,CC(=O)Nc1nc(C)c(Oc2ccc(C)cc2)c(=O)[nH]1,0,0.4677403,3985 -135373,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.15681928,19739 -135421,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1,0,0.14474134,20569 -135430,CCOC(=O)Cc1csc(NC(=O)CCCC(=O)O)n1,0,0.09331847,23230 -135434,O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1,0,0.22424756,14649 -135437,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(F)cc2)c1,0,0.23827699,13631 -135441,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,0,0.29962784,9860 -135461,O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1Cl,0,0.24722758,13013 -135465,N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,0,0.34250483,7775 -135470,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O,0,0.22301833,14749 -135501,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,0,0.24608672,13090 -135513,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)n1,0,0.32839173,8390 -135528,O=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12,0,0.10993645,22571 -135551,O=c1[nH]c(O)c(C=Nc2ccc(Cl)cc2Cl)c(=O)[nH]1,0,0.3698857,6738 -135573,O=c1[nH]c2ccsc2c(=O)n1CCO,0,0.14797805,20363 -135581,Nc1nc(Sc2ncccc2[N+](=O)[O-])n[nH]1,0,0.2264973,14491 -135591,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccccc1,0,0.26029167,12126 -135604,N#Cc1cccnc1N1CCN(C(=O)c2ccco2)CC1,0,0.11774881,22190 -135610,CSC1=C(C#N)C(=O)NC(c2ccc(Cl)cc2)S1,0,0.42250353,5081 -135654,NS(=O)(=O)c1ccc(NNC(=O)c2ccc(F)cc2F)cc1,0,0.42245066,5084 -135671,O=C(Nc1ccc(F)c(Cl)c1)Nc1csc2ccccc12,0,0.27627525,11186 -135677,CCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O,0,0.2969889,10020 -135678,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.40428883,5593 -135686,O=C(NNc1ccc(-c2csnn2)cc1)c1cc(Cl)cc(Cl)c1,0,0.48344544,3640 -135689,CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1,0,0.34451133,7701 -135693,N#Cc1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12,0,0.5066997,3188 -135694,O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.6521261,1177 -135695,N#Cc1cnc2cc(-c3ccccc3)nn2c1N,0,0.39531925,5877 -135697,CNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N,1,0.8400243,164 -135698,O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.39458022,5902 -135713,O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1,1,0.3817021,6308 -135719,O=C(Nc1ccccc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.69762605,812 -135755,O=C(Nc1csc([N+](=O)[O-])c1)Nc1ccccc1Cl,0,0.5523302,2368 -135770,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(Cl)cc1,0,0.3145841,9073 -135775,O=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1,0,0.53613746,2629 -135796,Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2,0,0.65881443,1114 -135813,Cc1nc(C)c(C(=O)O)c(-c2ccsc2)c1C(=O)O,0,0.2071701,15877 -135814,O=c1nc(SCc2ccccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1,0,0.53364253,2670 -135815,COc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1,1,0.71010846,730 -135818,COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.1357934,21136 -135821,COC(C[C@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC,0,0.19725434,16695 -135847,O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(F)cc1F,0,0.6521754,1176 -135851,CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4ccccc43)C21,0,0.104054324,22821 -135855,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,0,0.06916966,23899 -135870,COC(C[C@@H](O)CC(=O)[C@@H](C)OCc1ccccc1)OC,0,0.18402125,17721 -135873,COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.1357934,21137 -135874,COC(C[C@@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.1357934,21138 -135887,Clc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.4281863,4934 -135903,CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.11091958,22531 -135911,CCCCCCC(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1,0,0.6418391,1277 -135962,COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1,0,0.6428799,1259 -135972,COc1ccccc1C1=NOC(C)(c2sc(-c3ccc(Cl)cc3)nc2C)C1,0,0.54478914,2496 -136007,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.09673706,23096 -136043,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.09231336,23264 -136046,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.11956615,22088 -136052,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.11690564,22234 -136065,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.09173044,23289 -136072,CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.12928407,21523 -136082,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1,0,0.49044973,3506 -136089,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c32)cc1,0,0.3347065,8116 -136099,Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1,0,0.21878037,15044 -136100,COc1cc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC,0,0.3198486,8774 -136120,COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC,0,0.5920716,1813 -136129,COc1ccc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,1,0.28311858,10777 -136158,COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.23186475,14070 -136175,CC(=O)c1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.15965775,19563 -136214,Cc1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1,0,0.20596717,15976 -136216,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1,0,0.19599095,16785 -136227,Cc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3cc(C)ccc3F)c2)cc1,0,0.25425833,12501 -136241,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(/C=C/c2ccccc2)c1,0,0.40534654,5567 -136263,COc1cc(O)c(C(CCN2CCCC(C)C2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.3520111,7391 -136291,CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.23179807,14078 -136299,O=C1CCN(CCc2ccccc2)CCN1CCSc1ccc(Br)cc1,0,0.17264462,18581 -136334,CC(=O)c1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.22866759,14310 -136357,COc1ccc(C2/C=C\CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.33303002,8188 -136403,C=C1CCN([C@H](C(=O)NCc2ccc(OC)cc2)C(C)C)S(=O)(=O)c2ccccc21,0,0.21555328,15248 -136408,O=S(=O)(NCc1ccccc1)c1ccc(F)cc1Br,0,0.3065931,9464 -136414,O=c1cc(-c2cccc(Br)c2)oc2cccc(O)c12,0,0.547386,2464 -136433,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(Cl)cc1,0,0.17855668,18129 -136455,CCCCCCNS(=O)(=O)c1ccccc1Br,0,0.3160203,9006 -136464,Cc1ccccc1-c1cc(=O)c2c(O)cccc2o1,0,0.66140777,1087 -136484,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.21371396,15400 -136504,CS(=O)(=O)Oc1ccc(Br)c2cccnc12,0,0.46923816,3947 -136528,CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1,0,0.29309222,10215 -136560,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C,0,0.22939509,14255 -136574,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.20215134,16289 -136577,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NC)cc1,0,0.25972843,12163 -136588,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0,0.20407857,16122 -136595,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.25302213,12575 -136597,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0,0.25302213,12576 -136600,CCNc1nc(Cl)nc(NCC)n1,0,0.29235142,10267 -136604,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.40291986,5645 -136622,OCc1ccccc1O,0,0.3761132,6511 -136625,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0,0.2107445,15615 -136637,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0.1254613,21758 -136659,O=C(O)c1cc(=O)c2ccccc2o1,0,0.15361026,19963 -136685,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]12C,0,0.6880135,895 -136686,OCCSCCO,0,0.2800473,10974 -136702,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.3025847,9686 -136705,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0,0.5065587,3191 -136714,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,0,0.26487303,11848 -136753,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,0,0.9027287,54 -136763,OCC1O[C@H](Oc2ccc(O)cc2)C(O)C(O)C1O,0,0.34243643,7777 -136768,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(C)C,0,0.53752804,2604 -136772,CN1CC(=O)N=C1N,0,0.18202202,17881 -136782,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0,0.32005736,8761 -136810,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.517573,2975 -136812,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.3736862,6587 -136813,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.3736862,6588 -136816,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0,0.17456606,18444 -136828,Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,0,0.2464,13066 -136834,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,0,0.2382988,13630 -136843,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0,0.24679595,13038 -136854,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0,0.30050135,9806 -136855,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0,0.30050135,9807 -136873,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,0,0.35098284,7424 -136876,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.1604277,19491 -136882,CS(=O)(=O)OCCCCOS(C)(=O)=O,0,0.21181406,15531 -136884,CC(C)CCCCCCc1ccc(O)cc1,0,0.2969803,10021 -136886,C1CCC(NC2CCCCC2)CC1,0,0.31344095,9134 -136893,O=C(O)Cc1cccc2ccccc12,0,0.18664949,17520 -136915,Oc1ccc(Cl)cc1Cc1ccccc1,0,0.35757756,7170 -136937,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.2803138,10952 -136939,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,0.5166789,2999 -136962,CN(C)CCc1ccc(O)cc1,0,0.30579257,9506 -136969,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,0,0.42715555,4963 -136987,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0,0.29309222,10216 -136998,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0,0.35679087,7202 -137010,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0,0.2330243,13970 -137018,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0,0.4099203,5436 -137022,N[C@H](COP(=O)(O)O)C(=O)O,0,0.20056617,16428 -137034,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,1,0.45314178,4327 -137058,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0,0.14681982,20428 -137075,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0,0.15631245,19782 -137097,CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.87236124,100 -137111,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,0,0.27594337,11199 -137116,NCCCCC(N)C(=O)O,0,0.22509167,14573 -137117,CCCCCCCCCCCC(=O)OCC(O)CO,0,0.3152281,9045 -137123,O=S(=O)([O-])c1ccc(O)cc1,0,0.35184675,7399 -137126,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.3073003,9427 -137132,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,0,0.58524555,1901 -137142,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1F,0,0.5740186,2031 -137177,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C,0,0.8541846,131 -137207,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,0,0.35270151,7355 -137208,C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@@H]3C,0,0.33403718,8140 -137216,CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.1652032,19137 -137228,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0,0.1025916,22877 -137230,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.33024615,8307 -137239,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0,0.4168042,5231 -137275,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0,0.54857695,2441 -137311,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0,0.28113192,10899 -137316,NS(=O)(=O)Cc1noc2ccccc12,0,0.16763128,18941 -137336,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.1611018,19447 -137390,OC1C(O)C(O)C(O)C(O)C1O,0,0.2357964,13784 -137399,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0,0.6221128,1467 -137403,CCC1(CC)C(=O)NC(=O)NC1=O,0,0.24129236,13425 -137427,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0,0.27225673,11415 -137447,CNC1(c2ccccc2Cl)CCCCC1=O,0,0.21962184,14983 -137452,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0.13721822,21038 -137460,C=CCN1C(=O)C(CC(C)C)NC1=S,0,0.14652403,20448 -137463,C=CC[C@]1(O)CCC2C3CCC4=CCCCC4C3CCC21C,0,0.40538,5566 -137471,C=CCOc1ccc(CC(=O)O)cc1Cl,0,0.2212175,14882 -137472,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,0,0.45200032,4358 -137478,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0,0.15126373,20139 -137490,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,0,0.1750563,18404 -137509,CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C,0,0.34855747,7526 -137545,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,0,0.5718065,2066 -137548,Cc1cccc(C)c1NC(=O)CN1CCCC1,0,0.16207775,19373 -137561,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.311094,9245 -137568,CCNC(=O)NCc1cccc(Cl)c1,0,0.29118755,10331 -137574,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,0,0.26270235,11985 -137575,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,0,0.51245064,3096 -137596,C[C@]12CCC3C(CCC4=C(Cl)C(=O)CC[C@@]43C)C1CCC2O,0,0.31451017,9076 -137606,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,0,0.07696395,23722 -137655,O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,0,0.8135917,243 -137671,O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1,0,0.8330617,183 -137683,CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,0,0.38714242,6146 -137691,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,0,0.19624971,16760 -137707,COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.47633964,3788 -137713,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,0,0.24467795,13177 -137728,CC(=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,0,0.5301554,2742 -137730,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,0,0.5321107,2702 -137731,C=C(C)C1CC=C(C)CC1,0,0.3325152,8207 -137754,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0,0.28164297,10867 -137758,C#CC(C)(O)CC,0,0.33062172,8289 -137769,S=C=Nc1ccc(N=C=S)cc1,0,0.36164677,7031 -137776,C=C1[C@@H]2CC[C@H](C2)C1(C)C,0,0.33792964,7955 -137779,NC(=O)CCCCC1CCSS1,0,0.12972538,21484 -137791,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.18753088,17442 -137804,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.29447484,10139 -137831,O=c1[nH]c(=O)c2ccccc2o1,0,0.29702976,10014 -137848,CN(C)CCS,0,0.32700282,8459 -137882,COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)c1,0,0.271698,11453 -137883,CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2,0,0.34844634,7533 -137946,COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1,0,0.24160877,13406 -137950,Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.22674902,14466 -137968,C/C(N)=C(/C#N)C(=O)CSc1nnnn1-c1ccc(C)cc1,0,0.18405671,17719 -137979,COc1ccc(-n2nnnc2SC(C)C(N)=O)cc1,0,0.23987716,13521 -138041,CN(C)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.15161462,20103 -138050,O=C(COc1ncnc2ccccc12)N1CCOCC1,0,0.102012634,22903 -138065,Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,0,0.21516629,15286 -138093,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)/C(C#N)=C(\C)N)nnc12,0,0.19759361,16660 -138094,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)/C(C#N)=C(\C)N)nnc12,0,0.19759361,16661 -138101,CN=C1SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C,0,0.23134248,14108 -138114,CCOc1cccc(OCCCCN2CCCCC2)c1,0,0.30374953,9620 -138127,Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1,0,0.7151865,702 -138128,NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO,0,0.14705595,20415 -138147,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C,0,0.16413318,19219 -138187,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1,0,0.20416684,16113 -138192,CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1,0,0.056370597,24063 -138214,CCSc1nnc(Nc2ccccc2)s1,0,0.26452908,11876 -138264,O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2,0,0.099483415,22999 -138271,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1,0,0.09715985,23087 -138277,CCC(CO)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.2403281,13488 -138354,CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl,0,0.22396511,14675 -138363,Cn1nnnc1SCc1nnc(-c2ccc(Cl)cc2)o1,0,0.25525075,12448 -138371,CCNC(=O)COc1ccc(Br)cc1Cl,0,0.24332836,13270 -138383,CCOc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCC3)CC1,0,0.36172742,7028 -138388,Cc1cccc(OCc2nnc3n2CCCCC3)c1,0,0.1419964,20754 -138398,COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1348216,21199 -138413,C=CCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2sc(CC)cc2c1=O,0,0.31048405,9276 -138415,COc1ccc(CCN2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.16663845,19023 -138427,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2cc(C)ccc2C)C1=O,0,0.13723695,21037 -138484,COCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.13666499,21083 -138520,CCCCNC(=O)Nc1ccon1,0,0.2501973,12783 -138531,CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1C,0,0.21712449,15142 -138552,Cc1ccccc1-n1c(C)nnc1SCC(=O)NCC1CCCO1,0,0.051540215,24103 -138559,CCCc1cc(=O)[nH]c(SCC(N)=O)n1,0,0.061739128,24007 -138570,COc1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1OC,0,0.38828173,6110 -138594,CC(=O)NS(=O)(=O)c1ccccc1,0,0.2817436,10858 -138599,Cc1nc2ccccc2nc1CSc1nncs1,0,0.3416172,7810 -138600,O=C(O)CCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.15272883,20032 -138626,CC(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1,0,0.2882352,10471 -138662,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.22449823,14621 -138674,Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C)c3C)nc2n1,0,0.26386535,11925 -138676,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(N(C)C)cc1,0,0.28099304,10911 -138682,O=C(O)CN1C(=O)CNC1=O,0,0.099539496,22997 -138688,CCOC(=O)CNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1,0,0.15355678,19965 -138705,CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1,0,0.3806174,6343 -138709,CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F,0,0.46425968,4078 -138718,CCOC(=O)CCCNC(=O)COc1ccccc1C#N,0,0.13793498,20989 -138736,O=C(COC(=O)C(O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.17451282,18450 -138737,CC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1,0,0.1205274,22045 -138740,CCCCc1ccc(CC(=O)O)cc1,0,0.18937448,17309 -138776,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.22569841,14537 -138778,Cc1cnc(NC(=O)COc2ccccc2Cl)s1,0,0.2878898,10494 -138838,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC(C)O1,0,0.073679134,23809 -138852,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(CC(=O)O)C(=O)O)cc1,0,0.104034096,22822 -138886,CC(=O)c1cccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c1,0,0.57642055,2006 -138887,Cc1c(NC(=O)COc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.20351183,16176 -138905,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1,0,0.14112628,20800 -138930,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(CC)(c3ccccc3)C2=O)c1C,0,0.30685803,9448 -138942,COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.1859301,17566 -138958,CC(=O)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1,0,0.16211076,19370 -138972,COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)on1,0,0.19231813,17081 -138973,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1,0,0.5795669,1970 -138985,Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C,0,0.2408186,13460 -138999,Cc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.11388889,22388 -139000,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CCOc1ccc(F)cc1,0,0.38439855,6225 -139040,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1OC,0,0.13010877,21464 -139054,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(F)cc1,0,0.26170552,12053 -139094,O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.2343933,13881 -139119,COc1ccc(NC(=O)CCNC(C)=O)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.18048686,17983 -139121,Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1,0,0.20611195,15965 -139133,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.30498976,9551 -139146,O=C(CSc1ncccn1)c1ccccc1Br,0,0.20579883,15986 -139182,O=C(O)c1cc2c(s1)CCCC2,0,0.16418919,19213 -139261,Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1,0,0.2572383,12343 -139263,Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1,0,0.22244313,14796 -139320,Cc1cccc(C)c1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.19383024,16954 -139322,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)s1,0,0.13862664,20939 -139333,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,0,0.15150659,20111 -139339,CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C,0,0.12938486,21515 -139345,Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl,0,0.071879685,23853 -139452,Cc1ccc(CNC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1,0,0.36346048,6952 -139453,CC1CCCCC1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.10675915,22701 -139502,CCc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1,0,0.41166532,5370 -139519,CCOC(=O)Cc1csc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)n1,0,0.15107094,20151 -139554,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,0,0.17208658,18616 -139567,C/C(N)=C(/C#N)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.19375466,16961 -139612,CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.096397266,23113 -139615,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.07745458,23709 -139633,C/C(N)=C(/C#N)C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.23134194,14109 -139648,COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1,0,0.32998514,8323 -139674,CCOc1ccc(N2CC(C(=O)Oc3ccccc3)CC2=O)cc1,0,0.2612727,12070 -139705,CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O,0,0.32826298,8394 -139720,O=C(COc1ncnc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.35184938,7398 -139737,Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.27398425,11312 -139746,CCN(Cc1ccncc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08982645,23346 -139767,CC(N=c1ccccn1C(=O)Nc1ccc(F)cc1)c1ccco1,0,0.1450605,20545 -139794,OCCSc1nc(-c2cccnc2)nc2ccccc12,0,0.38250414,6288 -139801,CNC(=O)NC(=O)CSc1ccc(NC(C)=O)cc1,0,0.2265522,14486 -139833,COCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C,0,0.21523406,15282 -139845,Nc1nc(CN2CCCCC2)cs1,0,0.12911762,21530 -139897,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1,0,0.13689713,21073 -139914,COc1ccccc1Nc1ncnc2ccccc12,0,0.62014127,1492 -139927,O=C(CP(=O)(CO)CO)c1ccc(Cl)cc1,0,0.26571357,11804 -139932,CC(C)CC1(C)NC(=O)NC1=O,0,0.18447708,17690 -139933,O=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.12642907,21700 -139942,O=C(CSc1ccccc1C(=O)O)NCc1ccco1,0,0.06973221,23889 -139943,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(Cl)cc3)nnc12,0,0.20771646,15841 -139954,C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C,0,0.24419557,13207 -139963,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.14835998,20337 -139987,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1,0,0.21108484,15589 -140009,CN(CCC#N)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.2899805,10384 -140037,CC(C)(C)C(=O)COC(=O)c1ccc(O)cc1,0,0.19307682,17027 -140152,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1,0,0.3579604,7159 -140178,CC(=O)Nc1nc(=S)ss1,0,0.17527872,18390 -140209,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccccc2CC)n1,0,0.06196859,24002 -140222,O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1,0,0.22375908,14694 -140233,Cc1nnc(NC(=O)c2ccccc2Br)s1,0,0.22540613,14555 -140243,COc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1,0,0.6548694,1151 -140268,NC(=O)c1ccsc1NC(=O)CSc1ccccc1F,0,0.1193707,22101 -140310,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1Cl,0,0.49675575,3392 -140326,Oc1ccc(-c2onc(C(F)(F)F)c2-c2cscn2)c(O)c1,0,0.7092475,734 -140329,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1,0,0.1584489,19630 -140354,c1ccc(-c2nnc(CSc3nncs3)o2)cc1,0,0.20615013,15962 -140369,Cn1nnnc1SCC(=O)NC1CCCCC1,0,0.1405743,20830 -140385,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16016452,19522 -140422,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C,0,0.22943404,14250 -140456,COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC,0,0.14931615,20273 -140457,COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC,0,0.74917984,519 -140486,CC(O)c1nc2ccccc2n1C1CCCCC1,0,0.25001702,12797 -140527,COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1,0,0.7165352,695 -140543,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1ccccc1,0,0.317944,8898 -140546,COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1,0,0.24830927,12922 -140552,CC(C)NC(=O)CSc1nncn1-c1ccccc1,0,0.19665475,16737 -140554,O=C(COC(=O)Cn1cnc2ccccc21)NCCc1ccccc1,0,0.14157191,20772 -140592,CN(C)/C=N/c1c(C#N)cnn1-c1nc2ccccc2s1,0,0.5326083,2691 -140597,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1,0,0.16778593,18928 -140601,O=C(COc1ncnc2ccc(Br)cc12)N1CCOCC1,0,0.14453015,20585 -140604,CC1CCCC(NC(=O)CSc2nnc(N)s2)C1C,0,0.106373824,22719 -140684,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1,0,0.16038951,19497 -140742,CC1C=Cc2ccccc2N1C(=O)c1ccccc1,0,0.37397072,6574 -140755,CC(Sc1nnc(C2CCCCC2)n1N)C(=O)NCc1ccc2c(c1)OCO2,0,0.07823453,23697 -140779,CNCc1ccc(OCc2ccccc2)c(OC)c1,0,0.22867464,14308 -140799,COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1OC,0,0.07457792,23793 -140806,CC(Sc1cccc(C(F)(F)F)c1)C(=O)NC(N)=O,0,0.26386884,11924 -140833,Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F,0,0.11209794,22477 -140863,CC1CCCC(C)N1CC(O)COc1ccc(Cl)cc1,0,0.22428992,14645 -140884,CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3cc2O)C1,0,0.14545378,20522 -140958,CC1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.27382204,11323 -140960,CC(=O)Nc1ccc(C(=O)OC2CCOC2=O)cc1,0,0.19045566,17240 -141011,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1cccnc1,0,0.35226792,7375 -141097,COc1cc2nc(COc3ccc(C#N)cc3)n(CC#N)c(=O)c2cc1OC,0,0.49342966,3453 -141099,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.10282091,22866 -141110,COc1cc(OC)cc(C(=O)NCC(=O)OC2CCOC2=O)c1,0,0.11681834,22243 -141153,Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C,0,0.22940873,14253 -141195,CCCCN(C)c1ncc(Cl)c(C(=O)O)n1,0,0.15514389,19861 -141333,CCN(CC)C(=O)c1sc2nc(-c3ccccn3)[nH]c(=O)c2c1C,0,0.62662655,1423 -141338,Cn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.26950124,11590 -141363,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1,0,0.25800425,12303 -141370,Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C,0,0.43331861,4796 -141387,COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)C(C)C)cc1,0,0.1885738,17366 -141391,Brc1ccccc1-c1nnc(CSc2nnnn2-c2ccccc2)o1,0,0.29039568,10362 -141407,O=S(=O)(c1ccccc1)N1CCN(c2nnnn2-c2ccccc2)CC1,0,0.13247772,21338 -141417,CC1CC1C(=O)OCC(=O)NCc1ccccc1Cl,0,0.17009532,18746 -141439,Cc1ccc(Oc2ccc(OCC(=O)NC(C)C(=O)O)cc2)cc1,0,0.17634338,18310 -141450,CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C#N)cc1)n2CCC,0,0.3156701,9025 -141480,Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccc2O)n1,0,0.4997589,3328 -141502,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(Br)o2)CC1,0,0.055279184,24074 -141520,Cc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12,0,0.48197904,3669 -141565,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2Br)CC1,0,0.260338,12125 -141570,O=C(NCCO)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1252812,21764 -141576,NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1,0,0.2653501,11822 -141577,CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1,0,0.223304,14725 -141597,CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2cc(C)c(C)cc12,0,0.48239323,3660 -141613,NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.20772168,15840 -141652,Clc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1,0,0.2406792,13467 -141657,CCNC(=O)NC(=O)COc1ccccc1C#N,0,0.19180726,17130 -141668,CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O,0,0.19090928,17204 -141687,Cc1ccc(C(N)=S)c(C)c1,0,0.34087485,7839 -141690,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.07822993,23698 -141697,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1,0,0.1929413,17033 -141730,CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(F)cc1,0,0.3470134,7589 -141733,CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12,0,0.9001514,57 -141744,COc1ccccc1OCC(=O)O,0,0.1293622,21516 -141775,COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1OC,0,0.28063715,10931 -141782,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCC(C)CC2)n1,0,0.21017864,15655 -141783,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)N1C(C)CCCC1C,0,0.087470986,23425 -141791,COc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1,0,0.2360399,13767 -141796,COc1ccc(NC2=Nc3ccccc3CC2)cc1,0,0.4634904,4096 -141812,COC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1,0,0.30121264,9772 -141821,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12,0,0.18769126,17425 -141844,CC1CCN(c2nncc3ccccc23)CC1,0,0.18573387,17589 -141854,CCOC(=O)c1c(/N=C/N(C)C)sc(C(=O)OC)c1C,0,0.2281561,14354 -141878,Cc1ccnc2nc(C(=O)OCCOc3cccc(Br)c3)nn12,0,0.23763332,13672 -141882,CCc1ccc(CNCc2cccnc2)cc1,0,0.24021997,13495 -141887,CCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCCCC1,0,0.16615067,19059 -141919,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O,0,0.19740374,16679 -141925,CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1,0,0.11046781,22549 -141995,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.14704663,20416 -142029,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1,0,0.30598038,9495 -142059,CCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13570817,21146 -142084,NC(=O)NC(Cc1ccccc1)C(=O)O,0,0.19756436,16667 -142137,O=C(O)CNC(=O)c1ccccc1F,0,0.08719135,23434 -142145,COC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C)c1C,0,0.15033428,20199 -142164,O=C(CSc1nnc2ccccn12)N1CCc2ccccc2C1,0,0.1263734,21705 -142186,COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,0,0.47231835,3869 -142190,CC(C)NC(=O)COC(=O)c1ccc(O)cc1,0,0.16988891,18763 -142225,Cc1ccc2cccc(Oc3nnnn3-c3ccccc3)c2n1,0,0.51573294,3019 -142244,CCCc1cc(=O)[nH]c(SCC(=O)N(C)Cc2ccccc2)n1,0,0.06893812,23902 -142246,CC1CCCCC1NC(=O)CSc1nncs1,0,0.1501546,20210 -142261,COc1ccc(CCNC(=O)COC(=O)c2cnccn2)cc1,0,0.13607185,21116 -142288,COC(=O)c1sc(NC(=O)c2ccco2)nc1C,0,0.23862396,13602 -142335,CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1,0,0.24380286,13244 -142361,Cc1nn(-c2ccccc2)cc1/C=N/O,0,0.5135159,3068 -142385,COC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1,0,0.28129104,10892 -142397,COC(=O)c1cc(-c2c(C)oc3cc(OC)ccc3c2=O)c(C)o1,0,0.6211981,1480 -142433,COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1,0,0.4295587,4910 -142479,CC1(C)C2CCC1(CS(=O)(=O)NCc1ccc(C(=O)O)cc1)C(=O)C2,0,0.10182278,22914 -142497,O=C(COc1ccccc1)Nc1nc2ccccc2[nH]1,0,0.43283847,4809 -142513,CC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.13640556,21098 -142543,COc1ccc(OC)c(C(=O)COC(=O)c2c(OC)cccc2OC)c1,0,0.367093,6842 -142629,COc1ccc(OC)c(-n2c(SCC(C)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.20484023,16061 -142670,Cc1cccc(C(=O)Nc2ccc(O)cc2)c1,0,0.37309617,6609 -142676,COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1OC,0,0.57101846,2079 -142680,COCCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc21,0,0.47527447,3813 -142703,COc1ccc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1OC,0,0.14965999,20251 -142722,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.17070702,18702 -142723,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.2965496,10039 -142747,Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,0,0.20960048,15711 -142749,O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1,0,0.22550318,14549 -142782,CCc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1,0,0.30881014,9349 -142793,NC(CSC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.1961951,16766 -142826,O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.186739,17509 -142830,CCOc1ccccc1OCC(=O)O,0,0.13457276,21216 -142833,c1ccc(-c2cn3cccnc3n2)cc1,0,0.35913947,7131 -142896,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)c(C)c1,0,0.085338846,23490 -142919,COc1cc(OC)c(C(=O)Oc2ccc3c(c2)OCO3)cc1OC,0,0.56130296,2223 -142933,COc1ccc(CNC(=O)Nc2cccc(C)c2)cc1,0,0.2993977,9878 -142939,Cc1ccc(-c2csc3ncn(/N=C/N(C)C)c(=O)c23)o1,0,0.60444975,1677 -142972,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.20126642,16376 -142976,COc1ccc(N=C(N(C)C)P(=O)(N(C)C)N(C)C)cc1,0,0.31777442,8905 -143023,Cc1cc(NC(=O)C(C)(C)C)no1,0,0.23925121,13561 -143027,Cn1nnnc1Sc1ncnc2scc(-c3ccc(F)cc3)c12,1,0.7455658,543 -143029,COc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,1,0.30023932,9819 -143033,CCC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2,0,0.17230347,18603 -143049,COC(=O)c1cc(-c2c(C)oc3cc(OC(C)C)ccc3c2=O)c(C)o1,0,0.46050596,4158 -143070,CC(NC(=O)CSc1nc2ccccc2c(=O)n1CCCO)c1ccccc1,0,0.20286125,16238 -143075,C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.0890914,23376 -143084,COc1ccc2c(Cl)c(-c3nnco3)sc2c1,0,0.4871392,3572 -143086,CC1CCCCC1NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.20298672,16226 -143106,C/C(N)=C(/C#N)C(=O)COC(=O)CC1CCCC1,0,0.19003078,17268 -143107,CSCCC(NC(=O)c1ccco1)C(=O)O,0,0.11444637,22359 -143112,CCOc1ccc(NC(=O)c2ccccc2O)cc1,0,0.5933894,1799 -143151,COc1ccc(OC)c(C(=O)COC(=O)c2ccc(C)o2)c1,0,0.20391531,16141 -143181,CCn1c(=O)cc(N2CCCCC2)[nH]c1=O,0,0.2286266,14315 -143183,CCc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1,0,0.18037197,17992 -143186,COc1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1OC,0,0.18561767,17598 -143188,CCCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21,0,0.35590032,7230 -143193,Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccc(Cl)cc21,0,0.1532099,19992 -143200,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc12,0,0.123893864,21848 -143205,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1C,0,0.16269325,19332 -143213,COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c(OC)c1,0,0.17577252,18350 -143229,CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.110456064,22550 -143230,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc(OC)c1,0,0.22704917,14443 -143250,Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1C,0,0.25122598,12708 -143255,Cn1c(-c2ccccc2)cccc1=O,0,0.25686678,12357 -143273,CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O,0,0.2181035,15074 -143284,CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1Cl,0,0.57787263,1988 -143285,CCOCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.20702004,15895 -143321,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1,0,0.25599897,12410 -143331,COc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1,0,0.2811706,10896 -143340,CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.23518313,13831 -143354,COc1ccc(C(=O)n2cnc(N)n2)cc1,0,0.20673357,15914 -143367,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.23549202,13801 -143379,COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCc3ccco3)c2cc1OC,0,0.3156418,9028 -143455,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccccc1C(N)=O,0,0.2028941,16233 -143484,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.052177418,24097 -143511,COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1,0,0.13133454,21402 -143512,O=C(O)c1ccc(CSc2nc3ccccc3o2)cc1,0,0.19804668,16627 -143538,O=C(O)CCCCCNC(=O)c1ccncc1,0,0.1531056,19997 -143577,CCCSc1ncnc2c1oc1ccccc12,0,0.39703947,5810 -143603,CC1CCCC(C)N1CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.12260941,21921 -143638,COc1ccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)cc1OC,0,0.3852687,6198 -143650,CC(C)c1cc(C(=O)Nc2cccnc2)no1,0,0.29942217,9877 -143670,COCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1,0,0.08948843,23360 -143680,CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1,0,0.2555713,12427 -143694,COCCCN=CC1=C(O)CC(C)(C)CC1=O,0,0.13263339,21325 -143714,COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O,0,0.5584898,2259 -143725,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1,0,0.3038182,9615 -143726,CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,0,0.37938157,6390 -143732,Cc1nc(CCNC(=O)Cc2ccccc2)cs1,0,0.1935172,16987 -143733,CC(=O)c1cccc(N=C2C(=O)Nc3ccccc32)c1,0,0.58966845,1845 -143735,Cc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1,0,0.23134184,14110 -143747,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccs1,0,0.120678306,22037 -143750,COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1,0,0.47682557,3777 -143763,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.4836672,3635 -143773,CCCCOc1cccc(C(=O)NCc2ccco2)c1,0,0.26942694,11592 -143774,COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1,0,0.27584743,11212 -143777,Cc1c(Cl)cccc1NC(=O)CC(NCCN1CCOCC1)C(=O)O,0,0.15232661,20057 -143804,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cccc(F)c1,0,0.3945696,5904 -143809,COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1,0,0.42755193,4951 -143854,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,0,0.24452055,13189 -143877,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCOCC1)cn2C,0,0.106179245,22722 -143903,CCOc1ccc(CCNC(=O)CCn2cccc2)cc1OCC,0,0.09946925,23000 -143920,Cc1cccc(NC(=O)CCn2nc(C)cc2C)c1,0,0.216413,15188 -143934,C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1OC)c1ccccc1,0,0.3759264,6520 -143938,COCCN1Cc2cccc(C(=O)Nc3c(C)cccc3C)c2C1=O,0,0.32150978,8696 -143953,Brc1ccc(-c2cn3cccnc3n2)cc1,0,0.42567858,4999 -143971,CC1COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.25266743,12596 -143976,Cc1cccc(C)c1NC(=O)Nc1cccs1,0,0.27140844,11476 -143993,COc1cc(CN/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC,0,0.20210585,16295 -144009,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1,0,0.5380282,2594 -144015,COc1cccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)c1,0,0.07632298,23740 -144016,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(CC)CC)c(=O)c3c2)cc1,0,0.34427503,7711 -144068,C=CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.35566753,7242 -144077,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1,0,0.17048599,18722 -144082,CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,0,0.25844327,12269 -144091,CCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.19400676,16937 -144096,COc1cc(-c2nnc(SCC(=O)c3ccccc3)o2)cc(OC)c1OC,0,0.32413456,8585 -144142,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(Cl)c1,0,0.3332106,8179 -144161,O=C(CSc1nc2ccncc2[nH]1)Nc1ccccc1C(F)(F)F,0,0.13197084,21365 -144163,COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1cccc2nsnc12,0,0.13734064,21028 -144194,C#CC(C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.31517175,9048 -144211,CCOC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2C)c1C(=O)OCC,0,0.18193501,17887 -144245,CCC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1,0,0.103130676,22853 -144247,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1,0,0.19136393,17177 -144328,CCc1ccc(OC(=O)c2ccn(CC)n2)cc1,0,0.2711137,11499 -144336,Cc1ccc(C)c(N2CCN(C(=O)Cn3cccc3)CC2)c1,0,0.20204483,16303 -144353,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cc(OC)c(OC)c(OC)c1,0,0.6741579,989 -144357,CCOC(=O)N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1,0,0.2573112,12338 -144371,COc1ccc(OC)c(N=Cc2c(O)[nH]c3ccccc23)c1,0,0.5912975,1819 -144384,CSC1=NCCN1C(=O)c1ccccc1F,0,0.18335697,17780 -144385,O=P(O)(O)CCP(=O)(c1ccccc1)c1ccccc1,0,0.25119555,12710 -144392,CCOc1ccccc1C(=O)N1CCN=C1SCc1cccnc1,0,0.16674024,19013 -144398,CCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1,0,0.2640047,11912 -144414,Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1,0,0.38522947,6202 -144431,CCCCNC(=O)c1nnn(-c2ccccc2)c1N,0,0.25841,12270 -144460,C=C(C)Cn1c(CCNC(=O)CC)nc2ccccc21,0,0.15470977,19892 -144474,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1,0,0.21113685,15584 -144543,CC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.18827234,17387 -144561,O=C(O)CSCCC(=O)Nc1ccc(F)cc1,0,0.054948207,24077 -144571,Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1,0,0.35251686,7365 -144572,CC(C)Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.30544847,9528 -144579,CCc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)s1,0,0.30973858,9307 -144601,Cn1c(=NC(=O)CSCC(=O)N2CCOCC2)sc2ccccc21,0,0.16703928,18987 -144639,Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O,0,0.4773216,3768 -144654,CC(=O)NCCn1c(SCc2ccccc2F)nc2ccccc2c1=O,0,0.16698585,18990 -144674,CCOc1ccc(-n2c(SC)nc3c(c2=O)SCC3)cc1,0,0.3493382,7490 -144700,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1F,0,0.26774862,11685 -144747,CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1,0,0.41097426,5396 -144756,COc1ccc(C2CC(=O)N3C(=C2C#N)SCC3(O)c2ccccc2)cc1,0,0.7526942,501 -144763,Cc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)c1,0,0.2642275,11892 -144782,CC1C(=NO)C(C)C(c2ccc(N(C)C)cc2)NC1c1ccc(N(C)C)cc1,0,0.48049355,3703 -144785,C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1,0,0.24455874,13185 -144815,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccccc3)CC2)n1,0,0.6377508,1313 -144847,O=C1CSC(c2ccccn2)N1c1ccccc1,0,0.2675548,11697 -144868,CCN1CC=C(c2c[nH]c3ccccc23)CC1,0,0.3211563,8709 -144880,CCCCOC(=O)NCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.092027396,23276 -144886,COc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.20019422,16464 -144895,C=CCSc1nc2nc(C)cc(C)n2n1,0,0.16103444,19453 -144907,COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1,0,0.4476797,4455 -144932,CC1(O)c2ccccc2C(=O)N1CCc1ccccc1F,0,0.4921991,3475 -144952,O=C1c2cccnc2C(O)N1Cc1ccc(F)cc1,0,0.24387848,13238 -144965,COc1ccc(OC)c(-n2cnc3cc(C(=O)NCCCN4CCOCC4)ccc32)c1,0,0.5252001,2830 -144979,FC(F)(F)c1nc2ncc(Cl)cc2[nH]1,0,0.30270085,9678 -144994,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.3091726,9331 -144998,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCCC1,0,0.13886781,20923 -145005,Nc1ccccc1NC(=O)c1ccccc1,0,0.32896903,8365 -145052,Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.5088866,3154 -145066,CCOC(=O)CNS(=O)(=O)c1c(C)noc1C,0,0.23151651,14098 -145068,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3ccc(OC)cc3OC)c(C)c2c1,0,0.5147287,3040 -145145,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1,0,0.718462,686 -145148,COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC,0,0.62384695,1453 -145163,CCCCCc1nc2c(=O)n(C)c3ccccc3c2o1,0,0.40569848,5549 -145219,COc1c(N)c2ccccc2[nH]c1=O,0,0.4475258,4461 -145233,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)O)cnn2-c2ccccc2)CC1,0,0.10288243,22862 -145243,Clc1cccc2sc(N3CCOCC3)nc12,0,0.18289725,17813 -145244,COc1ccc2cc(C#N)c(NC(C)C)nc2c1,0,0.54837847,2447 -145248,CCOC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.29527494,10097 -145257,CC(C)OCCCNC(=O)CNC(=O)c1cccs1,0,0.10499589,22777 -145276,COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2)cc1Cl,0,0.3771049,6472 -145283,CCOC(=O)C(CC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.19700119,16714 -145286,COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1,0,0.23191494,14064 -145294,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,0,0.24431244,13198 -145343,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.15656735,19763 -145352,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1,0,0.55753917,2279 -145358,O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.30958825,9316 -145371,O=c1cc(C2CCNCC2)[nH][nH]1,0,0.2594467,12187 -145388,O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(Cl)cc1,0,0.14980693,20236 -145408,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)C2,0,0.15455244,19904 -145418,Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1C)C(=O)CO2,0,0.11490692,22330 -145430,CCOc1ccc(OCC)c(NC(=O)Cn2cccc2)c1,0,0.08448161,23518 -145455,COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.17338303,18527 -145472,CCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1,0,0.27575755,11218 -145473,CCS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.26483282,11853 -145488,Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccco3)o2)n1,0,0.23006478,14203 -145489,CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.26980147,11574 -145491,Cn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O,0,0.04296647,24142 -145492,CCCN1C(=O)CC(c2ccco2)Sc2ccccc21,0,0.30524063,9540 -145497,CCS(=O)(=O)N1CCCC(C(=O)NCCCOC)C1,0,0.3223854,8665 -145516,O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.11780577,22187 -145527,CCS(=O)(=O)N1CCCC(C(=O)NC2CCC(C)CC2)C1,0,0.22923066,14270 -145528,Cc1ccccc1C(=O)c1cccn1CC(=O)O,0,0.1484316,20334 -145563,CCOC(=O)C1CCCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)C1,0,0.1084892,22629 -145582,O=C(O)CC(O)C(=O)O,0,0.16393659,19236 -145586,CCOc1ccc(OCC)c(N=c2oc3c(C)ncc(CO)c3cc2C(N)=O)c1,0,0.44658613,4481 -145596,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.14820287,20351 -145640,CN(C)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1,0,0.17575821,18354 -145647,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O,0,0.22739638,14412 -145656,O=C(NCc1ccc(Cl)cc1)c1noc2c1CCCC2,0,0.17013618,18744 -145672,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1,0,0.109326966,22592 -145681,COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O,0,0.47592747,3795 -145692,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2cccs2)on1,0,0.37777674,6450 -145756,CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1,0,0.1427691,20704 -145760,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C,0,0.25593287,12415 -145776,CCC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,0,0.2143617,15351 -145778,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.24871793,12888 -145792,CC1CCCCN1C(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.21155894,15551 -145828,Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.31488827,9063 -145830,Cc1cccc2cc(=O)[nH]c(C)c12,0,0.526665,2802 -145831,Cc1ccccc1Oc1ccc(S(=O)(=O)NCCC(=O)O)cc1,0,0.21334857,15429 -145852,COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1,0,0.5115077,3114 -145968,Nc1nc(CSc2nnnn2-c2ccc(F)c(Cl)c2)nc(N2CCOCC2)n1,0,0.21194096,15522 -146032,COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1,0,0.2883766,10468 -146054,CC(C)NS(=O)(=O)c1cccc2nsnc12,0,0.19443257,16904 -146093,CC(=O)NC(CCS(C)(=O)=O)C(=O)N1CCc2ccccc21,0,0.15142447,20121 -146098,COC1(OC)N=C(N)C2(C#N)C(c3ccc(C)cc3)C12C#N,0,0.26846567,11639 -146112,Cc1ccc(N2C(=O)CSC2c2cccnc2)cc1F,0,0.31613094,8997 -146123,CCC(=O)NC(C)c1nc2ccccc2n1C,0,0.24818064,12932 -146127,COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.24376222,13245 -146141,CCc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.26266563,11987 -146148,N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1,0,0.6887433,887 -146155,CC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.14619692,20475 -146177,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.36241913,6995 -146211,O=C(O)CCC(=O)N1CCN(c2ccccn2)CC1,0,0.10473831,22789 -146257,O=C(Cn1cccc1)Nc1ccc(F)cc1F,0,0.06883772,23906 -146266,CCOC(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.11003767,22566 -146281,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(F)cc2)cc1,0,0.13514344,21182 -146293,COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2,0,0.41082343,5405 -146301,CCN(c1ccccc1)c1nc2ccsc2c(=O)s1,0,0.33165655,8245 -146347,CC(C)(C)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.088028386,23413 -146364,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(C)cc2)o1,0,0.20733319,15864 -146391,O=C(O)c1n[nH]c2ccccc12,0,0.103428215,22842 -146426,Cc1cccc(CCNC(=O)CCc2nc(-c3ccccc3F)no2)c1,0,0.1739005,18485 -146427,Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1F,0,0.4912419,3491 -146433,CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.14059792,20827 -146436,CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OCC,0,0.11975599,22077 -146437,COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CC(C)O,0,0.22447786,14623 -146458,O=c1[nH]ncc2c3ccccc3n(Cc3ccc(F)cc3)c12,0,0.41969153,5151 -146469,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.15960966,19566 -146505,NCCCCCNC(=O)/C=N\O,0,0.4679518,3974 -146528,COc1nc2c(s1)C(=O)NCCC2,0,0.19496118,16865 -146567,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccs2)cc1OC,0,0.19212948,17100 -146569,C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O,0,0.2608772,12088 -146584,CCN(CC)CCNC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.14375204,20636 -146608,CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O,0,0.2866641,10568 -146610,CC(C)(C)n1nc2c(c1NC(=O)c1cccc(C(F)(F)F)c1)CS(=O)C2,0,0.22694485,14450 -146630,O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C2=O,0,0.13615179,21111 -146633,Cc1nc2sc(C(c3cccc(F)c3)N3CCCC(C)C3)c(O)n2n1,0,0.30645525,9470 -146638,Cc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1,0,0.155932,19812 -146646,COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N,0,0.6162456,1541 -146679,COc1cccc(-c2cc(C(=O)NCCN3CCOCC3)no2)c1,0,0.27863845,11046 -146709,Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1,0,0.20493068,16051 -146716,COc1cccc(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.2101767,15656 -146737,COc1cc(-c2nc(Cc3ccccc3Cl)no2)cc(OC)c1OC,0,0.3474187,7574 -146745,CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC,0,0.34010455,7868 -146752,C=CCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21,0,0.43267274,4814 -146757,N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1,0,0.6667784,1047 -146769,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1,0,0.28180426,10854 -146789,COc1cccc(C=Nc2ccc3c(c2)OCCO3)c1O,0,0.52515113,2831 -146811,COc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.2625245,11995 -146820,Cc1nc2ccc(S(=O)(=O)NCC(=O)O)cc2s1,0,0.07316915,23827 -146828,CC(CCc1ccccc1)NC(=O)CN1CCN(Cc2ccccc2)C1=O,0,0.24490874,13159 -146842,CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12,0,0.37432745,6566 -146871,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCc2ccccc21,0,0.08304796,23575 -146889,Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1F,0,0.29056147,10356 -146891,Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,0,0.30895248,9341 -146925,CCCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.19199468,17117 -146931,COc1cccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)c1OC,0,0.4216013,5099 -146938,O=C(O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.30217034,9709 -146953,Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1,0,0.27832198,11065 -146964,O=C(O)CCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.1328972,21314 -146999,CC(C)CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C,0,0.2329363,13982 -147003,CCC(C(=O)N1CCc2ccccc2C1)n1nc(C)n2c(cc3occc32)c1=O,0,0.2879501,10490 -147004,CCOC(=O)c1c(C)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1CC,0,0.35561928,7245 -147011,CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12,0,0.54247206,2527 -147028,CC(C)(C)c1cc(CCC(=O)N2CCNCC2)c(C(C)(C)C)cc1O,0,0.30970088,9311 -147034,COCc1ccc2oc(C(=O)O)cc2c1,0,0.14783448,20376 -147058,COc1ccccc1C(=O)NCCc1nc2ccccc2n1C,0,0.36508095,6904 -147061,COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.2546222,12482 -147071,CCOCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1,0,0.19255236,17065 -147083,COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,0,0.21092698,15600 -147088,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc(F)ccc1F,0,0.30679846,9453 -147093,CCCc1nnc(NC(=O)CCCC(=O)O)s1,0,0.086382076,23457 -147100,COc1ccc(OC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1,0,0.21470831,15328 -147106,CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1,0,0.4511578,4374 -147117,Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC(C)CC3,0,0.1445332,20584 -147134,CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1,0,0.3043398,9584 -147139,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1,0,0.22588898,14529 -147150,COc1cccc(N2C(=O)C3CCCN3C2c2ccc(F)cc2)c1,0,0.24669775,13043 -147171,CCOc1ccc(OC(=O)c2cccnc2)cc1,0,0.18657841,17526 -147175,CN1C(=O)NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F,0,0.23748802,13682 -147178,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N1CCCc2ccccc21,0,0.29538476,10090 -147191,Cc1ccc(CCNC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1,0,0.25865,12248 -147192,Cc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1,0,0.49362907,3446 -147206,O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1O,0,0.45393658,4316 -147216,CC1CCC(C(=O)NC(C(=O)N2CCN(c3ccccn3)CC2)C(C)C)CC1,0,0.16122848,19443 -147263,CCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12,0,0.31842625,8860 -147265,COc1ccc(OC)c2sc(N3CCCCC3)nc12,0,0.4736781,3843 -147267,Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C,0,0.5970458,1768 -147293,COc1cccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1,0,0.36814675,6797 -147304,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.45473295,4294 -147315,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.7037497,767 -147325,COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1F,0,0.45432943,4303 -147328,CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.5236284,2856 -147375,CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1,0,0.117366076,22215 -147381,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,0,0.56239474,2203 -147389,COC(=O)c1nnn(CC(=O)Nc2cccc(OC)c2)c1C(=O)OC,0,0.12232956,21939 -147393,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C,0,0.39770293,5796 -147395,C=CCn1c(N)c(C(=O)Nc2ccccc2OC)sc1=S,0,0.31485528,9064 -147401,COc1ccc2nc(/N=C\N(C)C)sc2c1,0,0.33544338,8076 -147416,CCN(CC)c1ccc(NC(=O)c2cnc3ccccn3c2=O)c(C)c1,0,0.47671103,3780 -147431,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(OC)cc4)c3C2=O)CC1,0,0.22644973,14496 -147441,COC(=O)c1ccccc1NC(=O)c1noc2c1CCC2,0,0.23768885,13667 -147510,CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.20741574,15857 -147549,CCOc1cc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc(OCC)c1OCC,0,0.16356778,19257 -147559,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(F)cc1,0,0.20536616,16022 -147570,COc1ccc(N2C(=O)CSC2c2cccc(F)c2)c(OC)c1,0,0.46671394,4017 -147624,Cc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cn12,0,0.511724,3109 -147653,CCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,0,0.22372633,14700 -147681,COc1cc(C2=NOC(C(=O)NC3CCCCC3)C2)cc(OC)c1OC,0,0.42625144,4985 -147692,COC(=O)NCCOC(=O)N(O)c1ccc(Br)cc1,0,0.14273517,20707 -147701,Cc1cc(=O)oc(C)c1C(=O)O,0,0.14346819,20661 -147707,CC(C)Nc1nc(-c2ccccc2)nc(-n2ccnc2)n1,0,0.11430023,22368 -147714,COc1nc(N)nc(N2CCOCC2)n1,0,0.213775,15394 -147723,CCOC(=O)N(c1ccccc1)P1(=S)OCCO1,0,0.26478964,11858 -147737,CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1ccccc1,0,0.1643675,19201 -147739,O=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.29001632,10381 -147760,CCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,1,0.2514604,12691 -147802,Cc1cccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1C,0,0.2196336,14982 -147817,CCOC(=O)CNC(=O)C(=O)c1c(O)[nH]c2ccccc12,0,0.2537546,12528 -147825,CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.3197965,8777 -147860,Cc1noc(N)c1C(=O)Nc1ccc(F)cc1,0,0.21784773,15090 -147868,COc1cc(C(=O)NCCc2nc3ccccc3n2C)cc(OC)c1OC,0,0.56679845,2139 -147897,COc1nc(Nc2ccc(O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.4335189,4789 -147923,CCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12,0,0.27037308,11546 -147937,CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc1OC,0,0.49322528,3458 -147942,CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,0,0.23266308,14004 -147947,CCN(CC)C(=O)c1cncc(C(=O)N(CC)CC)c1-c1ccccc1,0,0.2507113,12742 -147975,COc1ccc2c(c1)CCc1c(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)noc1-2,0,0.44525072,4501 -148007,O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)CCC1=O,0,0.13703406,21060 -148012,CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1,0,0.12705989,21657 -148064,COC(=O)Nc1cc(C)nc2ccccc12,0,0.37965328,6378 -148094,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.16242382,19350 -148095,COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O,0,0.0732473,23825 -148107,Cc1cc(C)c(S(=O)(=O)NCc2cn3c(C)csc3n2)c(C)c1,0,0.24815406,12933 -148108,COc1ccc(OC)c(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.11471268,22341 -148127,COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.12157228,21977 -148184,Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,0,0.24219534,13357 -148185,Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.3449519,7681 -148189,O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccco1,0,0.1788272,18101 -148198,COc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,0,0.20559673,16003 -148228,CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(OC)cc3)cc2)CC1,0,0.26551342,11816 -148245,COc1cc(C2=NOC(C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc(OC)c1OC,0,0.5588956,2256 -148247,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.25836623,12273 -148262,CCCCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O,0,0.3500555,7466 -148263,COc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC,0,0.4420433,4580 -148273,CCC(C)COC(=O)c1ccc(C(=O)O)cc1,0,0.09268423,23251 -148283,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1,0,0.45774764,4220 -148307,CC(C)CC(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.14821696,20349 -148322,Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccccc21,0,0.13259865,21330 -148339,O=C(CCn1cccc1)Nc1ccccc1F,0,0.15135406,20132 -148352,CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.069223695,23897 -148379,Cc1ccc(NC(=O)COc2ccc(/C(N)=N/O)cc2)cc1C,0,0.30189818,9732 -148397,CC1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1,0,0.34419394,7716 -148414,Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.7461121,539 -148418,Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N,0,0.19757026,16664 -148474,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1,1,0.3710141,6693 -148482,CCn1cc(C(=O)NCc2ccc(C)o2)c2cc(OC)c(OC)cc2c1=O,0,0.33498546,8097 -148489,COc1cccc(C2=NOC(C(=O)Nc3ccc(OC)c(OC)c3)C2)c1,0,0.43743488,4684 -148518,COC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.27016097,11559 -148533,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O,0,0.19333415,17002 -148577,CCc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.06257405,23997 -148585,O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccs2)on1,0,0.4184425,5184 -148590,CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.2579071,12308 -148598,COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(OC)c(OC)c3)noc1-2,0,0.5997679,1736 -148605,COc1cccc(NC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1,0,0.26550803,11817 -148642,Cc1cc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)no1,0,0.21111082,15585 -148645,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,0,0.16494833,19157 -148681,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.18094248,17945 -148694,CCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1,0,0.24838632,12917 -148714,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.51281345,3088 -148715,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)c1,0,0.116878614,22236 -148760,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(C)cc1)C2,0,0.66647696,1048 -148765,COc1ccccc1OCc1ccc(C(=O)NCCN(C)C)o1,0,0.1730625,18552 -148814,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(C)c3C)c2)CC1,0,0.22512999,14570 -148828,CC1(C)CC(=O)C(C=NC(CCC(N)=O)C(=O)O)=C(O)C1,0,0.05377364,24084 -148844,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1,0,0.20085083,16403 -148870,COc1cccc(-c2nn3c(C)cc(C)nc3c2C(=O)O)c1,0,0.23388903,13909 -148883,Cc1nc2ccc(CCO)cc2s1,0,0.20166148,16339 -148889,CCc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.4124501,5347 -148903,COc1ccccc1NC(=O)N1CCn2c(nc3ccccc32)C1,0,0.2769465,11148 -148911,CCC(C)NC(=O)CCCCCn1c(=O)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.09344299,23227 -148967,COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4Cl)cnc32)c1,0,0.2342594,13894 -148990,CCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1,0,0.328523,8384 -148999,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCCC2)o1,0,0.09996906,22983 -149040,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.2211113,14889 -149051,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCc4ccccc4)C3)sc2n1,0,0.16511844,19144 -149065,CCn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.14936626,20269 -149076,Cc1nc2sc(C(c3ccc(F)cc3)N3CCOCC3)c(O)n2n1,0,0.33354682,8166 -149082,CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.25486478,12464 -149088,COc1ccc(C2=NOC(C(=O)NC(C)(C)C)C2)cc1,0,0.29236242,10264 -149109,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.28671354,10562 -149112,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)C1,0,0.6049181,1669 -149132,CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1,0,0.19926676,16537 -149142,COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)cc1,0,0.14608242,20481 -149153,CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O,0,0.3008359,9788 -149171,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1,0,0.13124825,21405 -149215,CN(C)C(=O)c1ccc(COc2ccccc2Br)o1,0,0.24481721,13166 -149217,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1,0,0.22093643,14900 -149220,CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.1421226,20751 -149237,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)CC1,0,0.08517037,23499 -149238,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.18639803,17533 -149258,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,0,0.19780312,16643 -149259,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.18994117,17275 -149264,C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O,0,0.2664981,11760 -149292,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCc2ccco2)CC1,0,0.21844728,15055 -149302,CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)C1,0,0.12070327,22035 -149346,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4OC)ccc1c23,0,0.61583894,1544 -149358,COC(=O)C1Cc2c([nH]c3ccccc23)CN1,0,0.33142352,8255 -149359,CC1(C)Cc2ccccc2C(=NCCCC(=O)O)N1,0,0.17673624,18284 -149368,COC(=O)c1nnn(CC(=O)Nc2cc(Cl)ccc2C)c1C(=O)OC,0,0.18612853,17553 -149370,COc1ccc(OC)c(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1,0,0.60726035,1647 -149374,Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cn1,0,0.40910727,5459 -149384,O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.3162184,8991 -149394,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C,0,0.07686912,23726 -149404,Cn1c(=O)cc(SCC(=O)Nc2ccccn2)c2ccccc21,0,0.25782484,12312 -149405,COc1ccc(C2CC(c3cc(Br)ccc3F)n3nnnc3N2)cc1,0,0.21840388,15059 -149454,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.18965057,17293 -149455,Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21,0,0.8505744,138 -149508,CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1CC,0,0.20875286,15768 -149511,COC(=O)Cc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.16525126,19133 -149545,CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.44315353,4553 -149584,CCCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.19905722,16555 -149608,COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1OC,0,0.49136633,3487 -149647,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1nccs1,0,0.18772535,17419 -149667,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1,0,0.2050887,16041 -149693,COC(=O)[C@H](C(C)C)n1c(C)c(C(C)=O)c(C(C)=O)c1C,0,0.24718323,13015 -149710,COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(C)n4)sc3n2)cc1,0,0.5272672,2792 -149735,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCCC3CC)c21,0,0.23243801,14024 -149752,CCOCCCN(C(=O)Nc1ccc(CC)cc1)C1CCN(C(C)=O)CC1,0,0.11419008,22378 -149760,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1,0,0.35029662,7458 -149775,CCn1c(CC(C)C)n[nH]c1=S,0,0.20508866,16042 -149789,Cc1ncoc1C(=O)Nc1ccccc1C(N)=O,0,0.2974992,9982 -149810,COc1cccc(C2=NOC(C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)c1,0,0.6728462,995 -149811,COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1,0,0.22036722,14934 -149881,CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.16482128,19164 -149906,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1,0,0.38704023,6150 -149953,CCC(=O)NCCSc1c[nH]c2ccccc12,0,0.12093409,22016 -149969,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2,0,0.21771659,15102 -150002,COc1ccccc1-c1cc(C(=O)NCc2cccs2)no1,0,0.4341296,4771 -150030,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCN(c2ccccc2F)CC1,0,0.15921298,19588 -150034,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4OC)ccc1c23,0,0.61895174,1509 -150055,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1,0,0.17915812,18071 -150067,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCCC1,0,0.22332442,14723 -150079,CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C,0,0.32613754,8500 -150088,COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl,0,0.5584354,2262 -150116,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1,0,0.13379928,21268 -150117,CCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1,0,0.29989678,9840 -150123,Cc1nnc(C)n1/N=C/c1ccc(C(C)C)cc1,0,0.24934702,12845 -150142,C=CCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.24764875,12977 -150145,CCCCCn1c(=S)[nH]c2ncccc2c1=O,0,0.22403032,14668 -150149,COc1ccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)cc1,0,0.2662073,11771 -150155,CCOC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.12092511,22018 -150157,CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1,0,0.117373385,22214 -150172,CCCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F,0,0.33873045,7922 -150182,CCOC(=O)c1nnn(CC(=O)Nc2cccc(OC)c2)c1C(=O)OCC,0,0.15680392,19742 -150187,CCOC(=O)c1[nH]c(C)c(C(=O)N(C)C)c1C,0,0.33005586,8319 -150198,COc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC,0,0.10503165,22776 -150216,Cc1ccc(-c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)cc1,0,0.14290576,20695 -150222,CCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.35464236,7284 -150267,CCC(C(=O)NCc1ccco1)n1nc(-c2ccc(OC)cc2)ccc1=O,0,0.25845847,12268 -150275,CCOc1ccc(-c2cc(CCCC(=O)Nc3cc(OC)ccc3OC)no2)cc1,0,0.40487263,5579 -150287,Cc1cc(=O)oc(C)c1C(=O)NCc1ccc(F)cc1,0,0.24270806,13320 -150289,O=C(NCCO)c1cc2ccccc2c(=O)s1,0,0.28703073,10544 -150290,CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.11300494,22423 -150294,O=C(O)CCN=C1CCCc2ccccc2N1,0,0.22274157,14773 -150320,COc1ccc(OC)c(S(=O)(=O)NCc2cn3ccsc3n2)c1,0,0.2391598,13566 -150322,Cc1cc(=O)n(-c2ccc(O)cc2)[nH]1,0,0.266465,11761 -150332,CC(C)CC(NC(=O)C1CCCCC1)C(=O)NCc1ccccn1,0,0.17497794,18413 -150342,CC(NC(=O)c1cc2ccccc2o1)C(=O)O,0,0.2390466,13576 -150349,C=C(C)Cn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.19838749,16598 -150352,CCCCn1c(C(C)NC(=O)c2cccs2)nc2ccccc21,0,0.30596724,9496 -150363,C=CCNC(=O)C1CCN(S(=O)(=O)CC)CC1,0,0.22933923,14260 -150393,CCC(C)NC(=O)Cn1cnc2sc(C)cc2c1=O,0,0.16138215,19437 -150404,O=C(CCn1c(=O)oc2ccccc21)Nc1nccs1,0,0.2083809,15791 -150405,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)OC)c21,0,0.33554244,8069 -150410,COc1ccc(N2CCN(C(CNS(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1,0,0.19734965,16683 -150419,CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.25042573,12762 -150448,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.42431942,5029 -150449,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C(C)C)cc1,0,0.27149484,11474 -150456,CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccnc2OC)cc1,0,0.299628,9859 -150461,Cc1cc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2cc1C,0,0.29812646,9952 -150477,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OC)cc3)c(=O)[nH]2)CC1,0,0.18240637,17850 -150493,CCOC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OCC,0,0.20814884,15807 -150498,CCCCOc1ccccc1Cn1c(=O)oc2ccccc21,0,0.2251659,14566 -150506,COc1ccc(S(=O)(=O)NCCC(=O)NCc2cccs2)cc1,0,0.1603519,19504 -150535,CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,0,0.1670825,18984 -150549,COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1OC,0,0.40427405,5595 -150551,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1,0,0.18978515,17283 -150562,Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.18757237,17436 -150564,CCOc1ccccc1NC(=O)C1CCCN1C(=O)OCc1ccccc1,0,0.15909407,19598 -150573,CCC(=O)N1c2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2CC1C,0,0.113158174,22415 -150579,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1,0,0.09220719,23270 -150588,CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1,0,0.21173342,15540 -150596,CCOC(=O)c1oc2ccccc2c1NC(=O)COC,0,0.19318897,17018 -150605,CN(C)/C=N/c1c(C#N)nnn1Cc1ccccc1,0,0.16227087,19359 -150616,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccccc1,0,0.27476165,11273 -150623,CC(=O)NCCn1c(SCC#N)nc2ccccc2c1=O,0,0.2648357,11851 -150668,CC(C)c1ccc(O)c(NC(=O)c2ncn[nH]2)c1,0,0.28160325,10870 -150707,Cc1cccc(NC(=O)CC2SC(=NC3CCCCC3)NC2=O)c1,0,0.24828199,12926 -150739,Cc1ccnc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1,0,0.27086356,11517 -150743,COc1cccc(C2CC(=O)NC3=C2C(=O)CCC3)c1,0,0.5476059,2459 -150770,Cc1ccccc1CNC(=O)Nc1cccs1,0,0.2135053,15414 -150792,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.17993689,18020 -150817,CN=Cc1sc2ccccc2c1O,0,0.41472676,5282 -150825,CCOc1nc(-c2ccccc2O)nc2ccccc12,0,0.56224674,2208 -150829,CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1,0,0.17957869,18045 -150832,O=C(O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.088286065,23402 -150837,CCn1ncc(C2=NOC(C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c1C,0,0.65650755,1136 -150884,CC(C)(C)NC(=O)c1ccc(COc2ccccc2Br)o1,0,0.2659132,11796 -150890,CC(C)C(NC(=O)C1CCCCC1)C(=O)NCc1ccccn1,0,0.1522839,20061 -150891,COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC,1,0.50403553,3250 -150896,COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.6436254,1248 -150918,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1,0,0.23502721,13841 -150921,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0,0.10389976,22827 -150922,Cc1ccc(CNC(=O)CN2CCN(Cc3ccc(C)cc3)C2=O)cc1,0,0.14066502,20822 -150940,CCN(CC)CCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.32571164,8517 -150945,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2Cl)CC1,0,0.10280994,22868 -150952,Cc1cc(=O)n2[nH]c(-c3ccccc3Cl)cc2n1,0,0.48959687,3518 -150961,Cc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1,0,0.10396049,22825 -150992,CN(CCc1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.24900375,12867 -151003,CCCS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1,0,0.30259055,9684 -151031,CCN(C(=O)CCc1nc(-c2ccccc2F)no1)c1cc(OC)ccc1OC,0,0.47093782,3909 -151048,COc1ccc2nc3oc(C(=O)N4CCC(C(N)=O)CC4)cc3cc2c1,0,0.50823915,3168 -151077,Cc1ccc(CN2C(=O)CCC2C(=O)NC2CCCC2)cc1,0,0.11618354,22270 -151087,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)c(OC)c1,0,0.18479717,17665 -151091,Cc1ccc(NC(=O)CCn2nc(C)cc2C)c(C)c1,0,0.14458674,20579 -151097,COC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N,0,0.34147513,7815 -151105,COc1cccc(-c2cc(C(=O)Nc3ccccc3SC)no2)c1,0,0.50377524,3258 -151111,CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1,0,0.30312338,9652 -151118,O=C(NCc1ccco1)c1cc(-c2ccc(Cl)cc2)on1,0,0.44325688,4547 -151130,Cc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1C,0,0.34696978,7590 -151134,N#CN(CC(N)=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.19937934,16530 -151135,O=C(C1CC1)N1CCN=C1SCc1ccc(Cl)cc1,0,0.22231753,14802 -151199,Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,1,0.14081508,20814 -151211,CCNS(=O)(=O)c1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,0,0.17375885,18498 -151212,CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCC(=O)OC)c2c1C,0,0.25637525,12387 -151224,O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.116319,22268 -151234,Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1,0,0.06491276,23962 -151237,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)n1,0,0.32654372,8477 -151244,CC1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1,0,0.36583832,6884 -151262,CCOC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1,0,0.12082585,22027 -151265,Cc1ccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)cc1,0,0.33084893,8281 -151267,COCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.31656176,8975 -151279,C=CCNC(=O)c1ccccc1Cl,0,0.2630248,11972 -151287,CCOC(=O)c1c(C)c(C(=O)NC(C)COC)c(C)n1C,0,0.206998,15897 -151290,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.17969352,18038 -151302,CC(C)(C)/C(O)=C(/C#N)c1nc2ccccc2[nH]1,0,0.45863527,4201 -151313,O=C(CCNS(=O)(=O)c1cccs1)Nc1ccccc1F,0,0.21692914,15151 -151359,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.24539028,13132 -151360,CCOC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.063787825,23976 -151368,COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)c(C)c2)nc2ccccc21,0,0.2510632,12719 -151370,CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.38088632,6330 -151384,Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1,0,0.18177083,17897 -151408,COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1C,0,0.0727444,23837 -151410,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.20433243,16102 -151435,CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1,0,0.25468224,12476 -151451,COc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1OC,0,0.08693375,23440 -151454,CC1CCCC(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1C,0,0.17865038,18122 -151471,COc1cc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.43116418,4869 -151508,CCOCc1cc(C)[nH]c(=O)c1C#N,0,0.31646326,8981 -151522,COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1OC,0,0.37962133,6379 -151525,COc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2)cc1,0,0.2811255,10900 -151528,Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21,0,0.17647244,18303 -151536,O=C(CN1CCN(CCOCCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.16476747,19175 -151541,CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O,0,0.17686287,18275 -151554,CC(C)(C)c1cn(-c2ccccc2)c(=S)[nH]1,0,0.223304,14726 -151608,COc1ccc(OC)c(S(=O)(=O)NCc2cn3cccc(C)c3n2)c1,0,0.3386967,7925 -151617,CCOC(=O)c1ccccc1NC(=O)c1cn(CC)c2nc(C)ccc2c1=O,0,0.3515388,7408 -151624,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1,0,0.09274001,23249 -151651,CCc1ccccc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.22154869,14853 -151665,COCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.20662804,15921 -151681,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1F,0,0.3154973,9033 -151683,Cc1cccc(CN2CCN(CC(=O)O)C2=O)c1,0,0.0961511,23123 -151715,COc1ccccc1S(=O)Cc1ccc(C(=O)O)o1,0,0.21766917,15105 -151724,CCOc1ccc(CN(CCO)CCO)cc1C(=O)OC,0,0.28545943,10643 -151773,CCOC(=O)c1ccc(NC(=O)Cn2cccc2)cc1,0,0.1052049,22768 -151779,CCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.22819187,14350 -151782,CCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)C3)cc(OCC)c1OCC,0,0.28269368,10803 -151789,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)s1,0,0.14905229,20295 -151821,CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.22452375,14618 -151842,C=CCNS(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N,0,0.3885329,6101 -151891,Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.12885335,21547 -151908,CCOc1cc(C2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O,0,0.4344097,4762 -151915,COc1cccc(Oc2nnnn2-c2ccccc2)c1,0,0.33349526,8171 -151951,C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1,0,0.21924742,15008 -151962,Cc1cc(=O)n2[nH]c(-c3ccc(Cl)cc3)cc2n1,0,0.52137333,2900 -151963,CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C,0,0.2057901,15987 -151992,COCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.26254046,11993 -151998,CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(OC)c3OC)C12C#N,0,0.34127066,7822 -152009,COc1ccc(OC)c(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c1,0,0.41230196,5353 -152014,CC(=O)Nc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1,0,0.19583574,16804 -152022,CCOC(=O)CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)CC,0,0.13601306,21118 -152044,CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.39551824,5866 -152046,CCOC(=O)N1CCC(N(C(=O)Nc2ccccc2)C(C)CC)CC1,0,0.17142573,18658 -152053,CCCCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O,0,0.18575187,17586 -152062,CCCc1[nH]nc2c1C(c1ccc(O)cc1OCC)C(C#N)=C(N)O2,0,0.55592877,2304 -152073,CCCSc1nc2c(c(=O)n1-c1ccc(OCC)cc1)SCC2,0,0.29570255,10076 -152096,COc1cc(-c2cc(C(=O)O)c3c(OC)c(OC)c(OC)cc3n2)ccc1O,0,0.46504354,4061 -152102,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C,0,0.43573186,4735 -152121,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.15364741,19961 -152123,O=C(Nn1cnc2ccccc2c1=O)C1CCCCC1,0,0.11685235,22238 -152126,CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1,0,0.3262897,8492 -152150,CCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O,0,0.31669033,8971 -152155,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1Br,0,0.20627008,15956 -152166,OCc1n[nH]c(CO)n1,0,0.15562423,19831 -152175,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.1466768,20440 -152189,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.17178124,18633 -152194,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOCC1,0,0.22043324,14930 -152201,COCC(=O)NCCc1nc(-c2ccccc2)cs1,0,0.08875157,23387 -152209,COc1ccc(OC)c(C2N(c3ccccn3)C(=O)C3CCCN32)c1,0,0.3685526,6784 -152221,COc1cc(OC)cc(-n2nc(C(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c1,0,0.2959707,10066 -152226,CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12,0,0.37016416,6727 -152227,CCOC(=O)CNc1nc(C#N)nc(N2CCOCC2)n1,0,0.22589819,14528 -152261,CCC1CCCCN1CCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,0,0.23436016,13882 -152263,CC1(C)CC(=O)C(C=Nc2ccc(O)cc2)=C(O)C1,0,0.20969369,15708 -152270,Cc1c(C(N)=O)sc2nc(-c3ccccc3)cn12,0,0.32672256,8470 -152271,COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1,0,0.3040139,9606 -152320,CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1,0,0.112892404,22431 -152400,O=C(O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.28913286,10427 -152418,CCc1c(C(=O)Nc2ccc(OC)cc2)[nH]c(C)c1C(C)=O,0,0.4477721,4452 -152435,O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)NCc1ccco1,0,0.2510711,12718 -152468,O=C(COc1ccccc1Br)c1ccc(O)cc1O,0,0.39694002,5814 -152483,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F,0,0.16481687,19167 -152519,CC(=O)Nc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)cc1,0,0.18332644,17782 -152523,COc1cccc(C2Nc3ccccc3C(=O)N2O)c1O,0,0.6029064,1701 -152566,Cc1ccccc1CSc1nc2c(c(=O)[nH]1)CCC2,0,0.16995884,18757 -152572,CCS(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.1974121,16678 -152582,N[C@@H](Cc1ccccc1)C(=O)O,0,0.20254676,16259 -152585,O=C(O)[C@@H](S)[C@H](S)C(=O)O,0,0.24741408,12998 -152590,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,0.40670857,5520 -152596,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.31462157,9072 -152598,CC(C)(C)c1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,0,0.5958647,1778 -152603,C[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12,0,0.19369754,16970 -152606,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0,0.71623856,697 -152609,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O,0,0.14909747,20289 -152619,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0,0.38224468,6294 -152625,COc1ccc(OC)c(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)c1,0,0.29687035,10029 -152647,COc1cc(Br)cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12,0,0.16418585,19214 -152660,c1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.6723535,1001 -152663,Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1,0,0.32048327,8733 -152685,O=C1NC(=O)C(Cc2cccs2)C(=O)N1,0,0.25419888,12504 -152698,CCOC(=O)C1CCN(Cc2ccc(F)cc2)CC1,0,0.17253244,18589 -152710,CCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C,1,0.66247654,1080 -152719,CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)O,0,0.1760824,18328 -152738,CC(=O)c1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.13207527,21360 -152751,CCCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,0,0.22126837,14874 -152770,CC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1,0,0.1370457,21059 -152788,CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.22566026,14539 -152806,Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1,0,0.625341,1441 -152828,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Cl)cc1,0,0.35697746,7193 -152830,CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.27214018,11419 -152844,CCCS(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.11106374,22525 -152855,Cc1csc(NC(=O)CSc2nc(C)cs2)n1,0,0.21812572,15073 -152863,Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)NCCOc1ccccc1,0,0.36078432,7080 -152870,COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.34010366,7869 -152873,COc1ccccc1NC(=O)COc1ccc(CO)cc1Cl,0,0.34637684,7614 -152917,CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,0,0.15721197,19719 -152926,CC1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1,0,0.17456593,18445 -152930,CC1C(=O)C(C)C2N(C(=O)C3C(C(=O)O)C4C=CC32O4)C1c1ccco1,0,0.36236373,7002 -152941,O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F,0,0.13841905,20953 -152944,O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21,0,0.46934402,3943 -152961,CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1,0,0.29626295,10047 -152967,COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1OC,0,0.27351272,11344 -152975,CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.29535413,10093 -153004,Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C,1,0.2574848,12329 -153023,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccco1,0,0.22254421,14788 -153038,Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1,0,0.51047957,3130 -153042,CCc1cc(C(=O)NCCN(C)C)cs1,0,0.27928886,11004 -153059,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.14940853,20267 -153064,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C)CC2)cc1Cl,0,0.13532093,21173 -153096,Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1,0,0.30146953,9755 -153112,CNC(=O)Cn1c(=O)n(C)c2ccccc21,0,0.18786627,17414 -153129,Cc1cccc(-c2noc(C3CCCCC3)n2)c1,0,0.22159043,14847 -153130,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nc(-c2ccccc2)no1,0,0.23533933,13816 -153140,Nc1cc(C(=O)O)ccc1N1CCCCCC1,0,0.12758446,21631 -153159,COc1ccc(NC(=O)CCCN2C(=O)CCC2=O)cc1Cl,0,0.23061395,14159 -153174,COCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.17358263,18509 -153178,CCSc1ccccc1C(=O)Nc1cccc(OC)c1,0,0.2497021,12818 -153205,Oc1cccc(Nc2ncnc3ccccc23)c1,0,0.54228187,2530 -153209,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)OC(C)C)cc2oc1=O,0,0.16859649,18867 -153216,COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.18757422,17434 -153217,COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.14792679,20367 -153228,CCc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.5300922,2743 -153234,CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.26929167,11603 -153264,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1,0,0.07752661,23707 -153292,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1,0,0.2896349,10404 -153303,O=C(O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.10101125,22945 -153323,CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1,0,0.40141845,5689 -153331,CCOc1cc(Br)c(C(=O)O)cc1OCC,0,0.16416077,19215 -153357,Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1,0,0.20138292,16367 -153361,COC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Cl,0,0.30522728,9541 -153376,C=CCOc1ccc(Cl)cc1C(=O)O,0,0.23290695,13987 -153383,CCOC(=O)c1ccc(N2Cc3ccccc3C2)cc1O,0,0.3991197,5759 -153388,CN(C)S(=O)(=O)Nc1ccccc1C(N)=O,0,0.22826478,14347 -153400,CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1,0,0.2833152,10768 -153404,CCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.17437929,18454 -153406,CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16049187,19488 -153411,CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.2432334,13279 -153438,COc1ccc(CNC2CCCCC2C)c(OC)c1,0,0.3562786,7217 -153442,O=C(Nc1ccccc1C(F)(F)F)N1CCCCCC1,0,0.22174333,14836 -153454,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21,0,0.352703,7354 -153460,Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1,0,0.6883293,894 -153463,O=C(NCc1cccs1)c1ccc(Cl)s1,0,0.21293901,15456 -153467,Fc1cccc(F)c1CN1CCN(c2ncccn2)CC1,0,0.25463146,12481 -153473,COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.16145246,19434 -153511,CCOC(=O)Cc1csc(NC(=O)COc2ccccc2)n1,0,0.15296286,20010 -153512,C/C=C(\C)c1nnc(NC(=O)OCC)s1,0,0.3122258,9193 -153514,CC(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21,0,0.26116768,12075 -153517,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.07161345,23857 -153535,O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)N1CCOCC1,0,0.28588286,10613 -153551,CC1=CC(C)(C)C(C(=O)O)C(C(=O)O)C1,0,0.16748868,18954 -153565,COc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.20347553,16183 -153602,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C,0,0.07490025,23785 -153605,CC(=O)c1cnc2nc(C(F)(F)F)nn2c1C,0,0.3316966,8242 -153607,Cc1cc(=O)oc2c(CN(C)Cc3ccccc3)c(O)ccc12,0,0.6029148,1700 -153630,COc1ccc(C)cc1S(=O)(=O)NC1CCCCC1C,0,0.20926653,15736 -153631,COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1,0,0.21209235,15513 -153656,COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1Cl,0,0.74292153,560 -153657,CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.3863582,6166 -153659,O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1,0,0.15628617,19784 -153660,COc1cccc(NC(=O)CNC(=O)c2ccccc2)c1,0,0.12536116,21763 -153670,COc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1,1,0.6169047,1536 -153692,COc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1,0,0.3472569,7582 -153698,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O,0,0.14875409,20316 -153724,CCc1ccccc1OCc1nnc(N)s1,0,0.17504714,18405 -153732,COC(=O)Nc1ccc(C)cc1NC(=O)OC,0,0.26243657,12004 -153778,Cc1n[nH]c(C)c1SCC(=O)Nc1ccc(F)cc1,0,0.19080262,17212 -153782,COC(=O)c1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1,0,0.37315008,6604 -153823,Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.20162228,16344 -153837,O=C(O)CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1,0,0.12502453,21784 -153838,CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O,0,0.14493872,20553 -153852,COc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC,0,0.3259401,8510 -153853,CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1,0,0.4462297,4484 -153868,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2F)cc1,0,0.2756615,11226 -153894,CC(=O)Nc1c(C#N)c(C(C)(C)C)cn1C,0,0.37421238,6567 -153900,CCCSc1nnc(-c2ccccc2NC(=O)CC)c(=O)[nH]1,0,0.10400907,22823 -153937,CN(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.09332929,23229 -153959,CCOc1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1OCC,0,0.3157637,9018 -153970,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1,0,0.13443752,21221 -153989,COc1c(C(=O)N2CCCC2)ccc2ccccc12,0,0.29507893,10107 -154005,COCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.23991509,13519 -154013,CC(C)(C)NC(=O)C1CC(=O)OC1(C)C,0,0.17750582,18229 -154028,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.37409317,6570 -154029,CCOc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.16495866,19156 -154054,CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1,0,0.42307454,5068 -154057,COc1ccc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.12865838,21559 -154062,CCOCC(=O)Nc1ccc(F)c(F)c1,0,0.16534953,19118 -154063,COc1ccc(CCNC(=O)c2cnn3cccnc23)cc1OC,0,0.23257303,14012 -154065,CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.34648985,7608 -154071,CSc1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3,0,0.49122766,3492 -154078,Cc1cccc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1,0,0.4386548,4652 -154082,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,0,0.22664122,14478 -154084,Cc1occc1C(=O)Nc1c(F)cc(F)cc1Br,0,0.3916077,5998 -154101,Cc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,0,0.40792447,5484 -154106,Cc1cccc(N(CC(N)=O)S(C)(=O)=O)c1C,0,0.15448911,19905 -154107,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1,0,0.2600247,12140 -154148,O=C(c1ccco1)N1CCN(c2ncnc3c2oc2ccccc23)CC1,0,0.28004065,10975 -154153,CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.25237688,12624 -154163,COc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.20454374,16079 -154185,CCCC1=C(C(=O)OCC)C(c2ccc(O)cc2)n2ncnc2N1,0,0.26403475,11911 -154199,C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC,0,0.3997308,5746 -154217,COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1,0,0.6195744,1497 -154234,CC(C)OC(=O)CSc1nnc(-c2ccco2)n1N,0,0.08990115,23344 -154244,COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2,0,0.29025862,10369 -154262,COc1ccccc1NC(=O)CSc1nc2nc(C)cc(C)c2c(=O)[nH]1,0,0.22009161,14953 -154265,COc1cccc(N2C(=O)N(c3ccccc3Cl)C3CS(=O)(=O)CC32)c1,0,0.45317367,4326 -154274,CCCC(CCC(=O)NC1CCCCC1)C(=O)O,0,0.13819596,20968 -154296,O=C(CN1CCOCC1)Nc1ccc(Br)cn1,1,0.20566726,15999 -154298,COc1cc(SC)ccc1C(=O)NCC1CCCO1,0,0.19141984,17169 -154315,CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.3087083,9359 -154320,Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1,0,0.3842911,6228 -154332,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1,1,0.2171648,15139 -154373,CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.39551383,5867 -154380,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.21547721,15256 -154384,CC(NC(=O)c1ccccc1)C(=O)NC1=NCCS1,0,0.26607123,11782 -154392,COC(=O)c1ccccc1NC(=O)Nc1cnccn1,0,0.24419767,13206 -154397,COc1ccc(F)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.16271298,19329 -154430,Cc1ccc(C)c(S(=O)(=O)N2CC(=O)Nc3ccccc32)c1,0,0.46278033,4110 -154432,O=C(CCN1CCCCC1)Nc1ccc(Br)cc1,0,0.20849214,15783 -154504,CC(C)(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.20212942,16292 -154521,CSc1ccccc1NC(=O)Nc1ccccc1,0,0.31133428,9235 -154527,CCOC(=O)C1CCCN(C(=O)c2cc3ncc(Br)cn3n2)C1,0,0.08052882,23641 -154540,CCc1ccc2oc(-c3cc(N)cc(C)c3O)nc2c1,0,0.7190103,683 -154545,COc1cc(S(=O)(=O)NCc2ccccc2)ccc1F,0,0.26809385,11662 -154547,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2c1,0,0.264499,11878 -154555,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1,0,0.4424642,4566 -154576,CC(C(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F,0,0.27543965,11241 -154590,COC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.2872505,10533 -154610,COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F,0,0.48339698,3643 -154635,CCN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.2701997,11557 -154636,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,0,0.30299833,9660 -154637,CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.19637018,16751 -154657,CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1,0,0.21954307,14989 -154666,CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.22099832,14898 -154671,O=C(Nc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.20713101,15884 -154691,CC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.22959845,14238 -154694,CCc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.19146821,17163 -154700,CCCNS(=O)(=O)c1ccc(OCC(=O)NCCCOC)cc1,0,0.1572386,19718 -154722,CCOC(=O)C1CCCN(Cc2c(F)cccc2Cl)C1,0,0.19423513,16915 -154734,COc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2,0,0.22765024,14396 -154751,O=C1CN(C(=O)c2ccccc2)c2ccccc2N1,0,0.34963593,7483 -154752,COc1cccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)c1,0,0.30198807,9727 -154796,COc1ccc(NC(=O)NCc2ccccn2)cc1OC,0,0.24414451,13212 -154801,COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC,0,0.24535067,13137 -154826,CN(c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O,0,0.2289677,14286 -154828,Nc1nonc1-n1nnc(C(=O)O)c1-c1cccs1,0,0.1901129,17258 -154834,CCOCCc1nnc(NC(=O)c2cccs2)s1,0,0.16203044,19378 -154847,CCC(NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21)c1ccccc1,0,0.13546528,21161 -154860,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1,0,0.11509577,22324 -154864,O=C1CNC(=O)N1Cc1ccc(Br)cc1,0,0.22187202,14828 -154895,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)OC(C)C1,0,0.25198135,12650 -154908,C=CCN(CC=C)C(=O)CCC(=O)N(CC=C)CC=C,0,0.28244096,10814 -154912,CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC,0,0.64751387,1209 -154922,NC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.07387756,23806 -154924,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl,0,0.16457668,19191 -154929,COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C,0,0.12678497,21672 -154933,O=C(NCc1cccs1)c1cc(-c2ccccc2)on1,0,0.31050655,9274 -154963,c1ccc(CC2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1,0,0.07693648,23723 -154994,CCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)n[nH]1,0,0.24521264,13144 -154996,COc1c(F)c(F)c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c(F)c1F,0,0.39344168,5935 -154998,COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12,0,0.63873583,1302 -155004,COc1ccc(C)cc1S(=O)(=O)NC1CCCC1,0,0.22290583,14761 -155007,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.569142,2106 -155015,CCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.20365283,16161 -155031,Nn1c(COc2ccccc2)nnc1SC(F)F,0,0.13734041,21029 -155042,CCOC(=O)Nc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.33749384,7975 -155056,CCC1CCCCN1C(=O)C1CC(c2cc(Cl)c(OC)cc2OC)=NO1,0,0.41270593,5342 -155058,COc1ccc(-c2ccc(OC)cc2C(=O)O)cc1,0,0.22857673,14322 -155088,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.18983261,17280 -155104,CCCCC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.21009922,15661 -155109,O=C(CC1Nc2ccccc2NC1=O)Nc1ccccc1,1,0.29388833,10171 -155126,COc1nc(-c2ccccc2)ccc1-c1noc(C)n1,0,0.45815983,4210 -155133,CCN(CC(=O)NC)S(=O)(=O)c1ccc(Br)cc1,0,0.26598874,11788 -155162,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1,0,0.20333728,16191 -155166,O=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.22723037,14428 -155214,Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1,0,0.6529813,1173 -155229,CCOc1ccccc1OCCn1nnc2ccccc21,0,0.24093758,13454 -155231,CC(=O)NCCc1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.20211276,16294 -155248,O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1C(F)(F)F,0,0.3612308,7054 -155250,CCOc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1,0,0.30427217,9587 -155254,COc1ccc(Br)cc1C(=O)Nc1ccc(O)cc1,0,0.46295777,4104 -155259,O=C(c1ccccc1F)N1CCN(c2ccccc2F)CC1,0,0.26045525,12116 -155314,COc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2,0,0.33854327,7928 -155316,COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N,0,0.41565332,5260 -155333,Cn1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21,0,0.5081182,3171 -155373,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O,0,0.06894854,23901 -155403,C=CCn1c(-c2cccs2)nc2ccccc21,0,0.2502099,12782 -155428,COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2,0,0.5148851,3037 -155432,Cc1ccc(C)c(N2CC(=O)N(c3cc(C)ccc3C)CC2=O)c1,0,0.59794736,1758 -155451,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1C,0,0.1938066,16958 -155453,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1,0,0.24485683,13162 -155463,CCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1,0,0.32728457,8444 -155466,Cc1cc(C)cc(CSc2nnc(C)c(=O)[nH]2)c1,0,0.157572,19694 -155468,Cc1cc(C)n2nc(C(=O)NCc3ccco3)nc2n1,0,0.22167844,14841 -155471,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.05913173,24039 -155510,CCC(CC)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.30167943,9742 -155516,COc1cc(OC)c(-c2nc3cnccc3n2C)cc1OC,0,0.5262877,2811 -155561,COc1cc(S(=O)(=O)N(C)C)ccc1F,0,0.22366677,14703 -155600,Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1,0,0.3030559,9656 -155609,CCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1,0,0.2780529,11080 -155636,CCn1nnc(NC(=O)c2ccccc2Br)n1,0,0.1842472,17707 -155648,CN1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1,0,0.19927129,16536 -155658,CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3)n2)C1,0,0.26750234,11699 -155726,O=C(O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1,0,0.098462775,23029 -155732,COC(=O)c1sc(NC(=O)Cc2cccs2)nc1C,0,0.21911767,15023 -155735,N#CCSCC(=O)Nc1ccccc1,0,0.16915119,18823 -155742,CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,0,0.2765608,11168 -155766,Cc1cc(C)nc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)n1,0,0.17191057,18628 -155768,O=C(NCC1CCCO1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.147963,20364 -155789,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,0,0.23780963,13656 -155819,COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.5566312,2291 -155820,N#CCCSCc1ccc2oc(C(=O)O)cc2c1,0,0.1845629,17686 -155829,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10749984,22676 -155843,O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)O,0,0.2476485,12978 -155869,CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O,0,0.36812815,6799 -155882,COc1ccc(OCCSc2ncccn2)cc1,0,0.1807275,17957 -155920,CCOc1ccc(OCc2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.14333847,20670 -155954,CC1CN(C(=O)c2cc(F)c(F)cc2Cl)CC(C)O1,0,0.2162902,15193 -155958,Cc1ccc2c(c1)C(O)(c1c(C)[nH]c3ccccc13)C(=O)N2,0,0.8278172,199 -155961,COCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.18070398,17961 -155962,Cc1cccc2nc(CNc3ccc(F)cc3)cn12,0,0.24091905,13456 -155970,CCOc1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.20268318,16245 -155971,CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC,0,0.30163676,9745 -155986,Cc1cccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1,0,0.27715167,11135 -155991,CCOc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,0,0.3962053,5838 -155995,COc1ccccc1NC(=O)c1ccc(C)s1,0,0.31734067,8930 -156015,CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21,0,0.52014315,2923 -156020,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCC1CCCO1,0,0.13739416,21025 -156022,COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1,0,0.14105104,20804 -156025,C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3,0,0.21349591,15417 -156028,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.2612821,12069 -156042,O=C(COc1ccccc1Cl)N1CCN(c2ccccc2F)CC1,0,0.19511525,16858 -156044,CCN1CCc2c(sc(N)c2C#N)C1,0,0.39429942,5917 -156045,Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1,0,0.4834154,3642 -156088,O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19322138,17014 -156107,CCOCC(=O)Nc1nc2ccc(OCC)cc2s1,0,0.39516163,5884 -156121,CCC(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.11255494,22455 -156127,COC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C,0,0.15954097,19567 -156133,CC1(C)CC(=O)c2c(O)cc(O)cc2O1,0,0.39137864,6009 -156136,O=C1C2C3C=CC(C3)C2C(=O)N1c1nccs1,0,0.16788411,18921 -156144,N#CCCN(C(=O)Nc1ccccc1)c1ccccc1,0,0.24566619,13109 -156153,CCOC(=O)C1CC=C(Cl)CC1C(=O)Nc1nccs1,0,0.2527162,12593 -156179,COc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1,0,0.25835916,12275 -156206,COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.36495724,6906 -156216,COc1cc(N(C)C)c(NC(C)=O)cc1C(=O)O,0,0.14466448,20574 -156255,COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC,0,0.1092504,22600 -156260,COCc1cc(C)nc(Nc2ccccc2C)c1C#N,0,0.5406828,2552 -156261,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.3453616,7663 -156301,Cc1cc(Oc2ccccc2)nc(N)n1,0,0.2879521,10489 -156302,O=C(Nc1ccon1)c1ccc(Br)o1,0,0.14396179,20619 -156308,Cc1c(Cl)cccc1Nc1nc(N)nc(CSCCO)n1,0,0.5083448,3163 -156311,CCN(CC)c1ccc(CNc2ccc(Br)cn2)cc1,0,0.5443252,2506 -156321,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1,0,0.16971226,18780 -156339,CN1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1,0,0.29031384,10366 -156356,C=CCNC(=O)Nc1ccc2oc(C)nc2c1,0,0.2139162,15380 -156376,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.2839511,10723 -156381,Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1,0,0.11801123,22179 -156397,Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.19832839,16600 -156405,O=C(c1cc2ccccc2o1)c1cccs1,0,0.3815487,6313 -156407,CCc1nc2cc(Cl)c(Cl)cc2[nH]1,0,0.31033823,9280 -156422,CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C,0,0.33825943,7943 -156429,Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1,0,0.5134409,3070 -156446,O=C(Nc1ccc(Br)c(Cl)c1)C1CC1,0,0.33391643,8149 -156458,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.25973162,12162 -156512,COc1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1,0,0.4314263,4861 -156514,Cc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1,0,0.40205273,5668 -156531,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3)CC2)n1,0,0.462254,4117 -156540,CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.1258224,21728 -156553,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12,0,0.36703452,6846 -156562,Cc1csc(NC(=O)c2ccoc2C)n1,0,0.36345387,6954 -156566,COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1,0,0.74074954,570 -156588,Cc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.24798739,12946 -156596,CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.13346046,21288 -156597,CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N,0,0.37606075,6514 -156610,O=C(c1cc(Cl)cc(Cl)c1)N1CCOCC1,0,0.17909847,18078 -156628,Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)c1cccs1,0,0.32048506,8732 -156637,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)no1,0,0.12655227,21691 -156646,CCOC(=O)C1CCN(C(=O)COc2cccc(C)c2)CC1,0,0.13310936,21309 -156650,CSc1nc(-c2ccccc2)ccc1C(N)=O,0,0.4237806,5046 -156654,CCNC(=O)NC(C(=O)OC)C12CC3CC(CC(C3)C1)C2,0,0.23570518,13788 -156660,Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1ccccc1,0,0.45802367,4214 -156662,CN=C1SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C,0,0.22973414,14229 -156669,CN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1,0,0.1340634,21248 -156690,CCOC(=O)c1cc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C)nc1C,0,0.463291,4099 -156730,COC(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.2824339,10815 -156732,COCc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.20451038,16083 -156739,Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1,0,0.35556528,7247 -156746,CCOc1ccccc1C(=O)NCCCn1ccnc1,0,0.30286863,9666 -156756,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,0,0.16289134,19312 -156763,CCN(CC)c1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1,0,0.7321487,622 -156790,CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.09176787,23287 -156801,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)C2CCCCC2)cc1Cl,0,0.19009075,17260 -156807,O=C(O)c1cccc(COCC(F)(F)C(F)F)c1,0,0.18602891,17556 -156808,CCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1,0,0.12732694,21645 -156815,COc1cc(NS(=O)(=O)c2cc(C)ccc2OC)c(OC)cc1Cl,0,0.56270313,2199 -156848,NC(=O)c1nn(-c2ccccc2)nc1N,0,0.28699085,10547 -156849,Clc1ccc(OCCn2ccnc2)c(Cl)c1,0,0.28685898,10551 -156851,COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C,0,0.31479862,9068 -156878,COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1,0,0.22726713,14423 -156879,O=C1Nc2ccccc2C1(O)Cc1ccncc1,0,0.2492741,12853 -156900,CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1,0,0.3535399,7328 -156904,CN(C)c1oc(COc2ccc(F)cc2)nc1C#N,0,0.286092,10601 -156915,Cc1c(C(=O)NCc2cccs2)oc2ccccc12,0,0.27358598,11339 -156931,O=C(c1ccc(O)cc1)c1ccc(C(=O)O)c(C(=O)O)c1,0,0.16613212,19061 -156933,Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1,0,0.40846315,5473 -156953,COC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.111392014,22512 -156969,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.25242677,12619 -156995,O=C(O)CCC(=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.0777078,23702 -157022,CCCn1nnc(NC(=O)c2ccccc2Br)n1,1,0.19448726,16899 -157027,COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C(C)C,0,0.23638053,13744 -157038,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12,0,0.25828427,12281 -157046,CC1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1,0,0.38024977,6360 -157094,CCOC(=O)c1c(CC(C)C)csc1NC(C)=O,0,0.3274226,8434 -157103,CCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.20166013,16340 -157121,COc1ccc(OC)c(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.23662436,13732 -157159,O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1,0,0.38385445,6245 -157172,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccn1,0,0.28921995,10424 -157190,COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.20201309,16308 -157210,CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1O,0,0.16119292,19444 -157237,CCCCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1,0,0.16962412,18786 -157250,CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1,0,0.16196068,19383 -157268,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1,0,0.098033376,23045 -157273,COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1Cl,0,0.36811426,6800 -157299,O=c1ccc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2o1,0,0.32126975,8704 -157301,COc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1,0,0.46540177,4052 -157310,CCCN(CCC)c1nc2ccccc2n2c(C)nnc12,0,0.30065665,9800 -157315,COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1,0,0.13385509,21263 -157339,CC(C)c1cc(NC(=O)C(C)(C)C)cc(C(C)C)c1O,0,0.2839417,10724 -157345,CCOC(=O)C1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.23805174,13645 -157350,O=C(NCCc1ccncc1)Nc1ccccc1,0,0.25597945,12411 -157366,Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1,0,0.52748835,2787 -157374,CCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.1927872,17045 -157396,Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12,0,0.64206505,1274 -157398,c1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.51331115,3074 -157413,O=C(NCc1ccco1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11192883,22486 -157419,O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1F,0,0.20577906,15989 -157423,CCCCn1nc(CC(=O)O)c2ccccc2c1=O,0,0.14636035,20460 -157441,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccccc1,0,0.2130097,15451 -157454,CCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.15272531,20033 -157497,CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccccc1,0,0.22305468,14745 -157524,CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C)s1)OCO2,0,0.12024341,22059 -157539,COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C)s1)CC2,0,0.20792633,15823 -157570,CCN(C(=O)c1c(-c2ccccc2)noc1C)c1ccccc1,0,0.3542297,7301 -157573,COC(=O)c1ccc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1,0,0.22400244,14670 -157583,CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12,0,0.3094916,9318 -157585,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl,0,0.3810166,6326 -157598,CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1,0,0.37789607,6444 -157621,COC(=O)c1ccc(Oc2nc(Nc3ccccc3)nc(N(C)C)n2)cc1,0,0.6299761,1379 -157631,COc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,0,0.45205387,4355 -157638,O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1,0,0.54921705,2427 -157685,CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1,1,0.33350584,8169 -157686,O=C(CC1SCCNC1=O)Nc1cc(Cl)cc(Cl)c1,0,0.28668955,10565 -157693,O=C(COc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.19145918,17164 -157698,CC(C(=O)NC1CCCCCC1)N(c1ccccc1)S(C)(=O)=O,0,0.24541846,13129 -157718,COc1ccccc1C(=O)NCCCN1CCCC1=O,0,0.17343813,18520 -157763,COC(=O)c1ccccc1NC(=O)NCc1ccccn1,0,0.23149475,14101 -157770,NCC(O)COc1ccc2c(c1)OCO2,0,0.18482462,17663 -157780,COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1,0,0.20401081,16130 -157786,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCO,0,0.3704198,6713 -157791,COc1ccc(C)cc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.43262234,4817 -157810,CCOCC(=O)Nc1cccc(NC(C)=O)c1,0,0.17154953,18651 -157819,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C)n2)cc1,0,0.32963407,8341 -157854,CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O,0,0.18344471,17770 -157862,CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.4045486,5587 -157874,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,0,0.3435855,7739 -157875,Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1,0,0.39602426,5845 -157888,O=C(c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.28667775,10567 -157889,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.16691284,18998 -157900,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.29454154,10135 -157902,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1,0,0.35689485,7196 -157917,COc1cccc2cc(C(C)=O)c(=O)oc12,0,0.2749127,11265 -157947,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1,0,0.24262531,13329 -157959,Cc1ccc(N(C(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C,0,0.3877367,6123 -157971,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(F)cc1,0,0.26390392,11921 -157994,CCCCN(CC)C(=O)c1cccc(Cl)c1,0,0.22727679,14421 -158019,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCCC(CO)C1,0,0.24967438,12821 -158031,COc1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl,0,0.20195395,16316 -158051,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12,0,0.22382389,14689 -158081,CCOC(=O)c1c(C)n(C)c2cc(OCCN(CC)CC)ccc12,0,0.34912592,7502 -158085,COc1ccccc1-c1n[nH]c(=S)o1,0,0.26977655,11576 -158086,COC(=O)c1ccc(CSc2nccn2C)cc1,0,0.24836314,12919 -158112,COc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.27588326,11208 -158134,Cc1cc(Cl)c(S(=O)(=O)Nc2ccccn2)cc1OCC(N)=O,0,0.24619451,13079 -158160,CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.24390317,13235 -158171,CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.11143771,22509 -158174,CCC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1,0,0.21225947,15501 -158181,CCOC(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.15071136,20170 -158188,CCOC(=O)c1ccc(NC(=O)CSc2nnnn2CCCO)cc1,0,0.11332284,22411 -158202,CNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.28729424,10530 -158215,CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1,0,0.4313719,4864 -158218,Cc1ccc(C(=O)N2CCCCCC2)cc1Br,0,0.21288878,15460 -158222,COc1ccccc1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.25065336,12750 -158230,COC(=O)C1CCCN1C(=O)c1cccs1,0,0.18310107,17800 -158245,CS(=O)(=O)NCCSc1nnnn1-c1ccccc1,0,0.19904628,16557 -158250,CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.35771212,7165 -158251,COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.25318053,12564 -158259,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1,0,0.16658415,19029 -158266,O=C(O)CCC(=O)NC1CCCCCCC1,0,0.098421834,23031 -158283,COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Cl,0,0.21488284,15316 -158312,OCCN(Cc1ccccc1)Cc1ccccc1F,0,0.41105697,5392 -158315,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1836336,17754 -158317,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.19170357,17139 -158325,COc1ccc(CCC(=O)N2CCc3ccccc32)cc1,0,0.22268386,14779 -158348,COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccc2C(F)(F)F)c(OC)c1,0,0.43263814,4816 -158354,COc1cc(CSc2nnnn2-c2ccc(C)cc2)cc(OC)c1OC,0,0.3206092,8730 -158366,COc1ccc(OC)c(-c2nc(C)sc2CC(=O)O)c1,0,0.3568297,7201 -158399,Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12,0,0.23669502,13727 -158403,CCOC(=O)c1c(NC(N)=O)sc(C)c1C,0,0.18738584,17452 -158404,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,0,0.09337844,23228 -158437,CCCOc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C,0,0.62151444,1475 -158455,COc1cccc(C(=O)n2cnnc2N)c1OC,0,0.19473237,16877 -158464,C/C(=C\C(=O)Nc1nccs1)c1ccccc1,0,0.5135823,3065 -158472,CCOc1ccccc1C(=S)N1CCCC1,0,0.27601972,11195 -158474,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23,0,0.536088,2631 -158477,O=C(O)c1ccccc1NC(=O)C1CCCO1,0,0.117626764,22204 -158483,Cc1ccc(O)c(NC(=O)COc2cc(C)ccc2C)c1,0,0.40873307,5468 -158503,O=C(NCC1CCCO1)c1cc(-c2ccccc2)on1,0,0.2779628,11086 -158517,Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N,0,0.78071487,363 -158525,CCOCc1nnc(NC(=O)c2ccco2)s1,0,0.16498569,19153 -158530,COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.5369059,2618 -158565,CCN(C(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1,0,0.3368506,8008 -158568,Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.18111975,17940 -158572,CCOC(=O)CSc1nc2ccccc2n2cnnc12,0,0.13112637,21416 -158574,CCn1cc(C(C)NC(=O)COc2ccc(Cl)cc2C)c(C)n1,0,0.2790293,11021 -158578,CC(C)=CC(=O)Nc1ccccc1C(N)=O,0,0.2851701,10659 -158604,COc1cc2nc(NC(=O)c3ccccc3)[nH]c(=O)c2cc1OC,0,0.51297176,3085 -158619,CC(O)CCC(=O)NCCNC(=O)CCC(C)O,0,0.08360106,23549 -158632,CCOC(=O)Cc1csc(NC(=O)c2ccoc2C)n1,0,0.19457534,16895 -158652,COc1ccc(CN2CCN(c3ccccn3)CC2)cc1OCc1ccccc1,0,0.46793118,3976 -158674,COC(=O)C(C)N(C#N)c1nc(C)nc(C)n1,0,0.3452532,7667 -158676,O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)N1CCCC1,0,0.10978868,22575 -158691,O=C(O)CCn1c(C2CCCCC2)nc2ccccc21,0,0.14363697,20650 -158697,Cc1ccc(C(C)NC(=O)C2CCCO2)cc1C,0,0.17424126,18463 -158704,O=C(CCC1COc2ccccc2O1)Nc1ncccc1O,0,0.34373432,7732 -158720,CCOc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1,0,0.13665912,21084 -158733,COc1cccc2cc(C(=O)N(C)C)c(=O)oc12,0,0.32647806,8483 -158735,CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O,0,0.42119044,5113 -158754,COC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)ccc1OC,0,0.4398511,4628 -158768,Cc1cc(C)nc(NC(=O)Nc2ccccc2C(F)(F)F)n1,1,0.36988914,6737 -158774,CCCC(=O)NCc1nc2ccccc2n1C,0,0.26598242,11789 -158775,CCOc1ccc(-c2cnc(SCC(N)=O)nc2N)cc1,0,0.12770464,21625 -158802,COc1cc(OC)c(OC)cc1CN1CCN(c2ccccc2OC)CC1,0,0.4528598,4331 -158814,C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.6635867,1075 -158839,Cc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br,0,0.24383861,13241 -158868,Cc1ccc(C)c(NC2=NS(=O)(=O)c3ccccc32)c1,0,0.5620692,2211 -158873,CN(C)c1nc(SCC#N)nc(N(C)C)n1,0,0.28083545,10920 -158881,CCCN(CCO)Cc1cccc(Br)c1,0,0.22165176,14844 -158896,CN(C)S(=O)(=O)c1cccc(C(=O)NCC2CCCO2)c1,0,0.094775,23181 -158907,CCOC(=O)C1CCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)CC1,0,0.11519165,22319 -158910,C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1OCC(=C)C,0,0.3372998,7986 -158913,Cc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)no1,0,0.30142215,9761 -158949,COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1,0,0.3119205,9214 -158958,Cc1cccc(C)c1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21,0,0.08432232,23523 -158974,COc1ccccc1Nc1nc(C)cc(C)c1C(N)=O,0,0.52549815,2827 -158977,COC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.23544566,13805 -158993,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,0,0.3571521,7185 -159013,O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1ccccc1,0,0.20181789,16325 -159038,CCCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.1560768,19799 -159087,Cc1noc(C)c1CSc1ccc2ccccc2n1,0,0.5442895,2507 -159146,CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C,0,0.2178222,15094 -159161,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.1343314,21229 -159165,CC(=O)c1sc(NC(=O)C=C(C)C)nc1C,0,0.2741464,11304 -159172,CCOC(=O)Cc1csc(NC(=O)c2csc(C)c2)n1,0,0.14576197,20501 -159184,CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S,0,0.23031981,14180 -159206,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)cc1,0,0.4276337,4948 -159212,COc1cccc(NC(=O)c2ccccc2NS(C)(=O)=O)c1,0,0.24146122,13416 -159236,COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.33973405,7886 -159252,C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.28149766,10879 -159268,CCC(Sc1nnnn1-c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.1921661,17098 -159295,COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1,0,0.3192579,8807 -159318,COc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1OC,0,0.14063399,20824 -159324,Cc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S,0,0.3436794,7735 -159331,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.10089925,22948 -159340,COc1ccc(-c2noc(-c3ccco3)n2)cc1OC,0,0.3492804,7494 -159378,Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1,0,0.3983464,5780 -159382,Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O,0,0.1551832,19859 -159411,CCCCOc1c(Cl)cc(CNC(C)(C)CO)cc1OCC,0,0.34195346,7792 -159419,O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1,0,0.43522173,4746 -159426,COc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1,0,0.3733032,6596 -159443,CN(C)S(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.19175166,17134 -159444,Cc1cc(C)c(C(N)=O)c(NCCc2ccccc2)n1,0,0.30257168,9689 -159447,CSc1ccccc1NS(=O)(=O)c1ccccc1,0,0.31591395,9013 -159474,CC(Sc1nc(N(C)C)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.29732025,9994 -159509,COCCSc1ccccc1C(=O)N1CCCC1,0,0.15448664,19906 -159602,O=C(CCN1CCc2ccccc2C1)Nc1ccccc1F,0,0.2629964,11973 -159605,CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.15220883,20063 -159638,CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1,0,0.35723686,7179 -159644,CCc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.3739559,6577 -159649,Cc1cc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1,0,0.4785501,3740 -159664,CCC(Oc1ccccc1)C(=O)NCc1cccnc1,0,0.15701327,19734 -159685,CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1,0,0.29322034,10210 -159689,CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.3127364,9168 -159692,COc1ccccc1CNc1ccc(N2CCCCC2)cc1,0,0.3272824,8445 -159723,O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.20999849,15675 -159734,COc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1,0,0.13583052,21134 -159754,O=C(O)C1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.28615323,10596 -159761,COc1cc(C(=S)N2CCCC2)cc(Cl)c1O,0,0.29805738,9957 -159764,CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(c2ccccc2)CC1,0,0.3542186,7302 -159765,CC(=O)NC(C)C12CC3CC(CC(C(=O)O)(C3)C1)C2,0,0.27996922,10978 -159770,Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1,0,0.35125303,7417 -159795,O=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1,0,0.2847422,10685 -159802,CCN(CC)CCCNc1nnc(C)c(=O)[nH]1,0,0.1321562,21357 -159805,CCN(CC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,0,0.21315354,15442 -159819,COc1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1OC,0,0.51457417,3046 -159824,CSc1ccccc1-n1nnnc1SCc1ccccc1,0,0.19194095,17121 -159840,CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.13256529,21333 -159843,CCCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.35175017,7400 -159848,COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1,0,0.22297515,14755 -159868,O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O,0,0.20448256,16086 -159890,Cc1cc2c3c(c1C)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.49475577,3422 -159900,CC(=O)Nc1c(O)nc(SCC(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O,0,0.08405452,23531 -159906,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccnc1,0,0.20313661,16211 -159933,COc1ccc(OCC(O)CNC(=O)c2ccc(Br)cc2)cc1,0,0.20365001,16163 -159958,COc1cc2nc(NC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC,0,0.6555291,1148 -159976,Cc1occc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.4403539,4615 -159992,CCCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.33567315,8063 -159994,COc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0,0.25881627,12232 -160019,O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccnc1,0,0.41885355,5169 -160045,O=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1,0,0.3523587,7372 -160067,Cc1ccc(N2CC(C(=O)OCc3ccccc3F)CC2=O)cc1,0,0.1225755,21923 -160081,COCc1nnc(SCC(=O)NC(C)c2ccccc2)n1-c1ccccc1,0,0.19800796,16629 -160082,COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(C)C,0,0.37163845,6672 -160092,CCOC(=O)c1ccccc1NC(=O)c1cncc(Br)c1,0,0.24313469,13285 -160116,CN(C)S(=O)(=O)N(Cc1ccc(Br)cc1)c1ccccc1,0,0.2392597,13560 -160151,COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N,0,0.2534121,12551 -160158,CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.18119618,17935 -160171,CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(C)cc(=O)[nH]3)sc2c1,0,0.4803959,3708 -160180,Cc1nnc(SCC(=O)N2CCc3ccccc32)s1,0,0.104404695,22805 -160188,O=C(O)COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.09993406,22987 -160198,CCn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O,0,0.1931631,17020 -160232,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1,0,0.1775977,18218 -160234,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,0,0.32325652,8627 -160274,CCOc1nc(C)ccc1-c1noc(-c2ccco2)n1,0,0.3822337,6295 -160278,O=C(NCC(F)(F)F)Nc1cccnc1,0,0.18267913,17829 -160282,CCOc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.3531668,7339 -160298,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCCC1,0,0.17258053,18585 -160320,COc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.24201232,13377 -160342,Cc1ccc(SCc2cc(=O)n3[nH]c(C)nc3n2)cc1,0,0.3137499,9111 -160364,COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)CC1,0,0.27843642,11060 -160393,CCCCCc1c(C)nc(NCc2ccccc2)[nH]c1=O,0,0.35286367,7345 -160416,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.13192597,21372 -160485,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccs1,0,0.3241948,8581 -160489,C/C=C/c1ccc(OCCCN2C(=O)NC(C)(C)C2=O)c(OC)c1,0,0.45697033,4231 -160490,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.18288784,17815 -160491,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.19460759,16891 -160517,CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.3222486,8669 -160518,COCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1,0,0.47313854,3850 -160519,CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.31960315,8788 -160558,COc1cccc(-c2nc(-c3ccccn3)no2)c1OC,0,0.3815587,6310 -160561,O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1,0,0.27133238,11481 -160581,CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.49063244,3503 -160594,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.26600656,11785 -160599,COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1,0,0.18594916,17563 -160618,CC1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.15184316,20087 -160630,COCCNS(=O)(=O)c1ccc(OCC(=O)OC)c(Cl)c1,0,0.32022202,8751 -160642,Cc1cn(-c2ccc(Br)cc2)[nH]c1=O,0,0.301639,9744 -160643,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl,0,0.44579774,4496 -160652,O=S1(=O)CCC(NS(=O)(=O)c2cccc3cccnc23)C1,0,0.28894654,10436 -160664,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nccs2)cc1,0,0.17076652,18697 -160666,CCN(CC)c1cc(Oc2ccccc2)ncn1,0,0.37980273,6370 -160668,CC(=O)N(c1cccc(Br)c1)C1C=CS(=O)(=O)C1,0,0.22377522,14692 -160677,CC(=O)NCCOc1ccc2oc3ccccc3c2c1,0,0.3260873,8501 -160684,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(F)c(Cl)c1,0,0.19327451,17008 -160707,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1,0,0.30784562,9397 -160727,CC(NC(=O)c1cccs1)c1ccc2c(c1)OCO2,0,0.2876011,10512 -160730,CC(C)OCCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.18936092,17311 -160731,O=C(Nc1cccnc1)c1cccs1,0,0.21975076,14975 -160751,OCCN(Cc1ccccc1)Cc1ccccc1Cl,0,0.46444538,4073 -160786,CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.16428709,19205 -160838,COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)c1,0,0.42076415,5128 -160872,CN(C)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1,0,0.21653779,15175 -160911,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1,0,0.12512948,21772 -160924,CC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.2419649,13385 -160958,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.34147206,7816 -160966,Cc1ccccc1OC(C)C(=O)NC1CCCC1,0,0.16400735,19232 -160970,CC(C)(C)NC(=O)C1CCC(C)(C(=O)O)C1(C)C,0,0.18905339,17337 -160993,O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1,0,0.47534543,3810 -160998,O=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1,0,0.1839854,17724 -161001,Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)no1,0,0.5946644,1786 -161012,CCN(CC)/C(=N/O)NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.3745284,6562 -161051,CNC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O,0,0.2534678,12547 -161052,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccccc2)CC1,0,0.501181,3298 -161083,CC(C)CNC(=O)c1cccc(C(=O)NCC(C)C)c1,0,0.19522491,16844 -161098,CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1,0,0.18161644,17909 -161110,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccccc2)CC1,0,0.21492322,15310 -161117,Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1,0,0.19655612,16746 -161119,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1,0,0.3846566,6218 -161130,Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1,0,0.3219127,8682 -161134,CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc2c(c1)OCO2,0,0.13361236,21281 -161147,Cc1nc2ccccc2c(=O)n1NC(=O)C1CCCCC1,0,0.1670923,18983 -161154,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc2c(c1)OCCO2,0,0.16156834,19416 -161195,COc1ccc(C)cc1S(=O)(=O)N1CCCCC1,0,0.19415739,16925 -161210,N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1,0,0.45153916,4368 -161243,COc1ccc(OC)c(NC(=O)CSc2nnc(CCCO)n2-c2ccccc2)c1,0,0.15929504,19581 -161248,COc1cccc(Oc2ccc(N)cn2)c1,0,0.30298114,9661 -161257,O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccccn2)CC1,0,0.29714358,10007 -161258,CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.20198227,16310 -161270,CC(=O)Nc1cccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1,0,0.22796726,14370 -161281,Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.33582866,8055 -161288,COC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1,0,0.24149781,13415 -161296,COc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1,0,0.37202242,6662 -161329,Nc1nc(-c2ccccc2)nn1C(=O)Cc1ccccc1,0,0.1318372,21380 -161337,Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NCc2ccco2)o1,0,0.2321607,14045 -161362,NC(=O)c1ccccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.14928973,20278 -161379,COC(=O)NCCOc1cc(C)ccc1C,0,0.22577728,14533 -161384,CCOC(=O)c1cnc2nc(COc3ccccc3)[nH]n2c1=O,0,0.2897286,10399 -161386,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1,0,0.18273468,17822 -161403,COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1,0,0.47660416,3785 -161440,Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)no1,0,0.188525,17372 -161464,CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1,0,0.07848361,23690 -161468,c1ccc2nc3c(nc2c1)[nH]c1ccccc13,0,0.5860223,1890 -161489,OC(COC1CCCCC1)CN1CCN(c2ccccc2)CC1,0,0.16547294,19103 -161496,COc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1,0,0.47250047,3865 -161504,CN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.4365595,4709 -161514,Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl,0,0.43169355,4852 -161539,CS(=O)(=O)NCc1ccc(C(=O)NCc2ccccc2)cc1,0,0.20288688,16234 -161550,C/C=C(\C)c1nnc(NC(=O)c2ccco2)s1,0,0.2788795,11033 -161554,C/C=C/c1ccc(OCCn2cncn2)c(OC)c1,0,0.26216608,12024 -161568,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1Cl,0,0.3085536,9366 -161586,CCCCN(CC)Cc1c(C)[nH]c2ccccc2c1=O,0,0.2336067,13935 -161612,CCCOc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.39301983,5951 -161620,CCn1c(O)c(C=NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.2284528,14329 -161657,CCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1,0,0.0656983,23955 -161676,Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccccc3)o2)c1,0,0.1893232,17319 -161681,COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1,0,0.26186118,12041 -161690,CCCCCNC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1,0,0.1670695,18985 -161707,COc1ccc(CCNCc2ccccn2)cc1OC,0,0.27340057,11347 -161714,COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)c1,0,0.43999812,4624 -161720,Clc1ccccc1-c1nc(-c2cccnc2)no1,0,0.21167031,15545 -161744,CC(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1,0,0.17162336,18648 -161752,O=C(NCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.2679636,11672 -161772,CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1,0,0.1872241,17467 -161773,O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N1CCOCC1,0,0.18268397,17828 -161782,COc1ccc(C(=O)NCc2ccccc2OC)cc1,0,0.20595783,15978 -161803,CCC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.16882397,18850 -161811,CCCc1cc(=O)[nH]c(SCc2ccccc2)n1,0,0.14712058,20410 -161820,Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1,0,0.22405958,14665 -161844,CC(C)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.1843223,17698 -161848,COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC,0,0.09100921,23317 -161899,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,0,0.119211555,22113 -161928,CC(=O)Nc1cccc(NC(=O)c2cc(C)on2)c1,0,0.3485184,7528 -161947,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCCN1CCOCC1,0,0.32323763,8630 -161963,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1,0,0.47168806,3886 -161977,NC(=O)CSc1ccc(Br)cc1,0,0.1442592,20595 -161991,Cc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1,0,0.12317677,21888 -162007,CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1,0,0.31359503,9123 -162012,Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1,0,0.6608958,1097 -162037,Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1,0,0.22424723,14651 -162050,COc1cc(NS(=O)(=O)c2ccc(OC)c(C)c2C)c(OC)cc1Cl,1,0.70299095,772 -162058,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1,0,0.23167375,14087 -162110,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.18394946,17728 -162121,CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1,0,0.111300565,22516 -162122,O=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.27382255,11322 -162151,COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O,0,0.19752845,16672 -162156,NC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.28640914,10579 -162157,CC(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,0,0.27086666,11514 -162176,COc1ccc(N2C(=O)CC(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1,0,0.33179522,8232 -162193,COc1ccc(C)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.20157015,16350 -162217,O=C(O)c1ccc(COCC(F)(F)F)cc1,0,0.119450785,22096 -162218,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1,1,0.5446441,2499 -162219,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1C,0,0.2315774,14092 -162225,CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N,0,0.42297125,5069 -162228,CCCc1cc(C(=O)Nc2nnc(C)s2)cs1,0,0.3110902,9246 -162231,CCCCC(=O)Nc1ccc(C(=O)NCC(=O)OC)cc1,0,0.11334924,22408 -162304,CCOC(=O)c1sc2ncn(C(C)C(=O)OC)c(=O)c2c1C,0,0.25163656,12677 -162330,CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1,0,0.28576615,10626 -162353,Clc1ccc2c(N3CCNCC3)ccnc2c1,0,0.4660082,4041 -162354,CC(=O)Nc1ccc(C)cc1NC(C)=O,0,0.26614133,11774 -162372,Brc1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.35048634,7448 -162389,CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.45602086,4260 -162394,CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.26150712,12061 -162407,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.3052006,9542 -162410,Cc1ccc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.12968747,21489 -162449,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1-c1ccccc1,0,0.3750962,6550 -162454,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.2064807,15933 -162476,CCc1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.26588959,11797 -162485,COc1ccc(NC(=O)N2CCCCC2)cc1,0,0.22444998,14626 -162509,COc1ccc(CNC(=O)C2COc3ccccc3O2)cc1,0,0.27979007,10988 -162544,COc1ccc(OC)c(S(=O)(=O)NCc2cccnc2)c1,0,0.2525446,12609 -162551,O=C(O)Cc1ccc(NC(=O)c2cccs2)cc1,0,0.15294702,20013 -162572,CC(=O)N1CCc2cc(NC(=O)c3ccc(C)cc3)ccc21,0,0.376826,6482 -162579,CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.18745023,17448 -162584,CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21,0,0.33827874,7940 -162611,CC(NC(=O)NCC1CCCO1)(C(F)(F)F)C(F)(F)F,0,0.22299732,14753 -162622,CCN1C(=O)CC(N2CCC(Nc3ccc(OC)cc3)CC2)C1=O,0,0.20474021,16065 -162634,Cc1cc(C)c(C)c(OCc2nc(-c3cccnc3)no2)c1,0,0.30893394,9344 -162646,CCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.23910016,13569 -162656,O=C(O)CCSc1nc2ccccc2s1,0,0.17526525,18391 -162671,CCCCN(CCCC)CCCNC(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,0,0.28049722,10941 -162676,O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2ccccc2F)=NO1,0,0.34837875,7539 -162683,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.42611802,4989 -162690,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.26860562,11631 -162694,O=C1CC2(CCCCC2)Oc2ccc(F)cc21,0,0.14366618,20645 -162696,O=C1CC2(CCCC2)Oc2ccc(Cl)cc21,0,0.22809039,14360 -162698,NC1=NC[C@H](Cc2ccccc2)N1CC1CCCCC1,0,0.12655719,21690 -162712,C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.62438357,1450 -162718,CC1(c2nnc(-c3ccncc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.20260614,16252 -162739,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.3224492,8659 -162749,CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1CO,0,0.2607819,12096 -162762,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C,0,0.16450308,19194 -162763,CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.13883534,20927 -162775,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc(OC)cc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.19373456,16963 -162804,CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1,0,0.20735574,15862 -162853,CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.12911218,21531 -162884,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.29019642,10373 -162892,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.61353666,1565 -162896,COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1,0,0.20711604,15885 -162904,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.39020738,6041 -162911,CN[C@H](CC(=O)O)C(=O)O,0,0.13419618,21241 -162920,Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12,0,0.40953153,5444 -162926,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,0,0.44238803,4571 -162929,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0,0.40278995,5648 -162934,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0,0.5142009,3053 -162971,CCCC/C=C/C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.5697433,2096 -162977,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1,0,0.10112108,22938 -163004,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)O,0,0.10609852,22727 -163019,CC(C)NC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1,0,0.25080553,12735 -163032,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])NC(=O)N1CCCC(=O)O,0,0.12407925,21840 -163040,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,0,0.31242198,9184 -163109,CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1,0,0.17388809,18486 -163115,CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.44993022,4403 -163156,COc1ccccc1CNC(=O)C1CC2Cn3c(nc4cc5ccccc5cc43)C2N1C,0,0.089444794,23362 -163173,COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCOC,0,0.14421019,20601 -163199,C[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.18735914,17454 -163211,O=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc45)sc2CC3)c1,0,0.5792604,1976 -163230,COc1ccc2c(c1)O[C@@]1(CCCC[C@@H]1C)CC2=O,0,0.22927703,14268 -163233,CC(C)CCNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.2168461,15158 -163234,COCCNC(=O)C1CC(c2ccccc2C(F)(F)F)=NO1,0,0.2238309,14688 -163238,COc1ccccc1CNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.33205533,8219 -163240,COC(=O)c1ccc(C2=NOC(C)(c3nnc(Cc4ccccc4)o3)C2)cc1,0,0.28781438,10498 -163244,Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.8700769,103 -163263,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(Br)cc1,0,0.64806646,1203 -163266,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(Br)cc1,0,0.5242941,2842 -163267,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.1263558,21706 -163284,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,0,0.36112353,7060 -163326,COc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OC)c1,0,0.6286498,1398 -163330,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,0,0.642516,1263 -163349,CCC1(CC)C(=O)Nc2ccccc21,0,0.2281215,14358 -163356,CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@H](C(OC)C23)[C@@H]14,0,0.13773398,21004 -163379,Oc1ccc(C[C@H]2CNCCN2CC2CCCCC2)cc1,0,0.22086895,14904 -163392,COc1cc(CCCN2CCNC[C@@H]2Cc2ccccc2)cc(OC)c1OC,0,0.35828087,7151 -163402,CC(O)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.20021778,16463 -163478,COc1ccc(S(=O)(=O)Nc2c(O)ccc3ccccc23)cc1OC,0,0.4694603,3941 -163486,Cc1ccc(S(=O)(=O)Nc2c(O)ccc3ccccc23)cc1,0,0.6146597,1554 -163537,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)c1,0,0.084369674,23522 -163582,c1ccc([C@@H]2CO2)cc1,0,0.3468946,7595 -163586,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,0,0.08110173,23622 -163591,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,0,0.20568323,15998 -163592,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.3127437,9167 -163620,O=C(NCc1ccccc1)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1,0,0.18999325,17270 -163621,COC(=O)CC(=O)c1ccc2c(c1)OCO2,0,0.1749555,18416 -163628,O=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\CCO)CCCO1,0,0.18427865,17701 -163634,CCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1,0,0.13155398,21384 -163650,COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]3C1=C(C(=O)[C@]3(C)NC(=O)c1ccccc1)[C@@H]2C,0,0.19398738,16941 -163657,COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,0,0.1675245,18952 -163674,CCOC(=O)CN(C)C(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.1781993,18151 -163693,CC(=O)n1c(=O)oc2ccccc21,0,0.16341227,19267 -163708,Nc1c(O)cccc1C(=O)O,0,0.23905069,13575 -163711,COc1cccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)c1OC,0,0.17326534,18538 -163713,N#C/C(C(=O)NCc1ccco1)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1,0,0.54773784,2456 -163721,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCN2CCOCC2)n(C)c1=O,0,0.12903915,21534 -163723,COc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.13019612,21457 -163740,COc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1,0,0.6257869,1433 -163742,COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1,0,0.4816767,3676 -163754,CC(C)CNC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12,0,0.26839316,11647 -163793,CC1=CC(c2ccccc2)n2ncnc2N1,0,0.3182576,8873 -163797,CC1=CC(c2ccccc2)n2nc(N)nc2N1,0,0.24408518,13220 -163824,CCc1nnc(SCc2ccc([N+](=O)[O-])cc2)nc1CC,0,0.2524266,12620 -163825,C#CCSc1nnc(C)c(C)n1,0,0.19093244,17203 -163826,C=C(C)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.42775792,4944 -163827,C=C(C)c1sc(-c2ccccc2)nc1C,0,0.35363427,7324 -163838,O=S(=O)(c1ccccc1)N1CCc2ccccc21,0,0.2985621,9925 -163841,COc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)c(OC)c1,1,0.7874393,343 -163845,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1,0,0.12772548,21622 -163854,CCCC(=O)Nc1sc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O,0,0.28614885,10597 -163862,COc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.49105734,3496 -163867,O=C(O/N=C/c1ccc(Br)cc1)c1ccc(F)cc1,0,0.557797,2273 -163891,Cc1ccc(S(=O)(=O)n2cccc2C)cc1,0,0.32785922,8415 -163931,CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.20696643,15902 -163961,CC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1,0,0.20904137,15750 -163968,CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.25873193,12240 -163982,Cc1c(NC(=S)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.36600146,6881 -163992,COc1ccccc1-n1c(-c2ccccc2F)nc2ccccc2c1=O,0,0.7275521,648 -164008,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)NCC2,0,0.56058025,2234 -164012,N/C(=N\NS(=O)(=O)c1ccccc1Cl)c1ccccn1,0,0.4556013,4274 -164023,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1,0,0.21689378,15154 -164032,CC(C)(C)c1ccc(C(=O)NCc2ccco2)cc1,0,0.19905779,16554 -164037,O=C(COc1ccccc1)Nc1ccc(F)cc1,0,0.17968152,18039 -164044,O=C(O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.18380354,17738 -164068,NC(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.36519676,6898 -164071,Cc1ccc(NC(=O)Nc2ccccc2)nc1,0,0.37018242,6725 -164074,ONC(=Nc1ccccc1Cl)c1c(F)cccc1F,0,0.4349954,4750 -164085,CN1CCOCCOc2ccccc2OCCOCC1,0,0.2431241,13287 -164089,CCNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,0,0.2200694,14955 -164114,CCn1c2ccccc2c2cc(C#N)c(N)nc21,0,0.7732424,403 -164127,O=C(NC1=NCCS1)c1ccccc1F,0,0.29398313,10166 -164129,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1,0,0.48493728,3611 -164140,Cc1ccc(C)c(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.31704262,8948 -164141,CCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OCC)c1,0,0.3902341,6037 -164160,Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1C,0,0.36359173,6946 -164161,N#Cc1ccc2c(c1)nnn2-c1ccccc1,0,0.31918108,8814 -164175,COc1ccc(OC)c(/C=N\Nc2nccs2)c1,0,0.6662801,1050 -164192,COc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OC,0,0.25225154,12632 -164197,COc1ccc(CNC(=O)C2CCCC2)cc1,0,0.20543887,16014 -164202,COc1cc(OC)cc(C(=O)NCCCCNC(=O)c2cc(OC)cc(OC)c2)c1,0,0.41636232,5244 -164203,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.42019996,5145 -164217,Cc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Br,0,0.62509066,1445 -164257,CCN1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0,0.32012504,8757 -164308,COc1ccc2nc(NCc3cccnc3)sc2c1,0,0.44879207,4433 -164312,CCC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,0,0.43878692,4649 -164318,CCC(C(=O)Nc1cccnc1)c1ccccc1,0,0.23803115,13648 -164325,O=C(CCCc1ccccc1)Nc1nccs1,0,0.30716655,9438 -164343,OCc1nc2ccccc2n1CCCCOc1ccccc1,0,0.3127912,9164 -164367,CCC1CCC/C1=N\NC(=O)c1ccccc1C,0,0.263444,11953 -164389,CCOC(=O)c1ccc(C(=O)NNC(=O)C2CC=CCC2)cc1,0,0.09837289,23033 -164399,Cn1c(=O)c2c(nc3n2CC(O)CN3c2ccccc2)n(C)c1=O,0,0.17045115,18724 -164404,CC(C)C1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.24230506,13347 -164423,COC(=O)c1sccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.42787555,4939 -164424,CCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1,0,0.5836119,1921 -164425,Cc1cc(C(=O)Nc2ccon2)ccc1[N+](=O)[O-],0,0.41042656,5420 -164426,Nc1ccc(CCC(=O)N2CCCC2)cc1,0,0.19115661,17189 -164432,COc1ccc(C(=O)NCCCc2ccccc2)cc1,0,0.26800025,11669 -164435,O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cccnc1,0,0.44740674,4464 -164440,Cc1cc(Sc2ccc([N+](=O)[O-])cn2)ccc1Br,0,0.62872803,1396 -164446,N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1,0,0.5250965,2832 -164462,Cc1cccc2sc(NC(=O)C3CC3)nc12,0,0.3042007,9591 -164463,O=C(O)c1ccc(SCc2ccccc2)nc1,0,0.14715634,20408 -164467,O=c1cc(NC2CCCCC2)[nH]c(=O)[nH]1,0,0.19933164,16533 -164468,Cc1cc(N(C)C)ccc1N=Nc1ccc(N)cc1,0,0.51587635,3016 -164475,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1,0,0.15050167,20187 -164476,O=C(NN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.20569159,15995 -164493,CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,0,0.3057017,9513 -164495,CCc1ccc(/C=C\C(=O)N2CCCC2)cc1,0,0.44418332,4526 -164503,COC(=O)c1sccc1NC(=O)c1cccc(F)c1,0,0.35300806,7341 -164521,CC/C(=N/NC(=O)c1ccccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O,1,0.6413238,1284 -164593,N#CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1455687,20514 -164627,Cc1cccc(NC(=O)C2CC3CCC2C3)c1C,0,0.16223928,19361 -164631,COc1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,1,0.37079123,6700 -164643,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)cc2)cc1,0,0.1473291,20401 -164651,O=C(Nc1ccc(Br)cc1)C1CCCC1,0,0.2801684,10964 -164688,Cc1ccc(C(C)NC(=O)c2cccs2)cc1C,0,0.28185585,10851 -164691,O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.8688799,109 -164715,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)cc1,0,0.21087174,15604 -164717,Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c1,0,0.3523941,7371 -164725,Cc1ccc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.15983953,19543 -164735,COc1ccc(C(=O)CC(=O)c2ccc(C)cc2)c(O)c1,0,0.3488304,7514 -164736,Cc1cc(C)cc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.38076484,6334 -164741,COC(=O)c1[nH]nc(-c2ccccc2)c1-c1ccccc1,0,0.45540127,4279 -164755,CCc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.5541558,2333 -164781,COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br,0,0.55874133,2258 -164793,CCC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.22293697,14756 -164794,Fc1ccc(Oc2ccnc(Cl)n2)c(Cl)c1,0,0.405404,5564 -164804,O[C@@H]1Cc2ccccc2O[C@H]1c1ccccc1,0,0.32140723,8700 -164808,CCCOc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.5329569,2685 -164817,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.18058906,17969 -164845,Cc1ccc(S(=O)(=O)Oc2cccc3c(O)cccc23)cc1,0,0.64477956,1239 -164855,Brc1cccc(CNCc2ccncc2)c1,0,0.20341787,16186 -164860,O=C(Nc1ccccc1)C1CCOC1=O,0,0.25247434,12615 -164872,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cccc(Br)c1,0,0.080723576,23632 -164875,COc1ccccc1NC(=O)C1CC(C(C)C)OC1=O,0,0.17107864,18687 -164879,COC(=O)Cc1cc(C)cc2c(=O)cc(-c3ccoc3)oc12,0,0.44562665,4500 -164883,CN(C)c1ccc(Nc2cc(Cl)ncn2)cc1,0,0.39273885,5963 -164888,COc1cc(C(=O)NC2CCCCCCC2)cc(OC)c1OC,0,0.26503524,11837 -164903,Cc1cc(C)c(OCCOCCN2CCCC2)c(C)c1,0,0.175484,18376 -164906,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,0,0.15811163,19659 -164915,S=C(c1ccccc1)N1CCCC1,0,0.25584057,12417 -164926,CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3OC)coc12,0,0.5451228,2492 -164938,COCn1cnc(-c2ccccc2)c1-c1ccccc1,0,0.45397535,4314 -164964,Cc1ccccc1CN(c1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O,0,0.26845235,11640 -164988,Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1,0,0.084963135,23503 -165003,Cc1c(C(=O)Nc2ccccc2)c2ccc(C(F)(F)F)cc2n1O,0,0.52245945,2875 -165011,O=c1ccc(Cl)nn1-c1ccccc1,0,0.29773003,9970 -165013,c1ccc(CCc2ccncc2)cc1,0,0.24101943,13447 -165015,Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1,0,0.55176574,2375 -165016,NNC(=O)c1ccccc1C#Cc1ccccc1,0,0.3844476,6223 -165027,Cc1ccc(C2=NOC(=O)/C2=C\c2ccccc2)cc1,0,0.6850006,915 -165066,Cc1ccc(Sc2ncccc2N)cc1,1,0.4165253,5241 -165069,Cc1cccc(-n2c(C)nc3ccsc3c2=O)c1,0,0.42823032,4933 -165073,CCOC1=CC(=O)N(Cc2ccccc2)C1,0,0.28034034,10949 -165114,CC(C#N)(Cc1ccccc1)Nc1ccccc1,0,0.41836464,5186 -165136,COc1cc(OC)nc(Oc2ccccc2/C=N/O)n1,0,0.63454676,1337 -165146,Cc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccc1,0,0.3682602,6794 -165192,O=C1c2ccccc2C(=O)N1CCc1ccccc1,0,0.28365156,10741 -165194,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(F)cc1,0,0.73134995,628 -165212,CC(=O)OC1CCC2(/C=N/O)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,0,0.38882598,6090 -165221,CCc1cnccc1CCC(=O)Nc1ccccc1C,0,0.15577294,19822 -165234,O=[N+]([O-])c1cccnc1Sc1ccc(Br)cc1,0,0.45561805,4273 -165241,CCCn1nnnc1NCc1ccc(SC)cc1,0,0.14128561,20793 -165244,COc1ccc(-n2c(CN3CCOCC3)nc3ccccc3c2=O)c(OC)c1,0,0.40921262,5456 -165253,Cc1cc(C)c(NC(=O)C2CCCO2)c(C)c1,0,0.23457602,13865 -165273,Cc1ccc(Nc2ccncc2S(N)(=O)=O)cc1,0,0.26554504,11814 -165275,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1,0,0.1059097,22737 -165301,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1,0,0.28199896,10840 -165306,CCOc1ccc(C(=O)NC2CCCCCCC2)cc1,0,0.29418316,10154 -165337,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,0,0.5260567,2816 -165344,CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.24665152,13044 -165359,O=C(Nc1cccc(C(F)(F)F)c1)c1sc(Cl)nc1C(F)(F)F,0,0.37472048,6558 -165361,CSc1ccc(C2NC(=O)c3ccccc3N2)cc1,1,0.682033,934 -165362,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1,0,0.19988543,16495 -165368,CCNC(=O)CC1SC(=Nc2ccc(C)c([N+](=O)[O-])c2)N(C)C1=O,0,0.20041077,16448 -165378,Cc1[nH]c(=O)c(Cc2ccccc2)c(O)c1C#N,0,0.45919916,4191 -165380,[N-]=[N+]=CC(=O)C(O)(c1ccccc1)C(Cl)c1ccccc1,0,0.45996484,4174 -165384,Cn1ccnc1SC(C(=O)O)c1ccccc1,0,0.24703172,13031 -165392,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,0,0.4230855,5067 -165396,O=S(=O)(NC1CC1)c1ccc(Cl)cc1,0,0.31360623,9122 -165398,O=C(CCc1ccccc1)Oc1ccccc1[N+](=O)[O-],0,0.25736028,12335 -165403,COc1ccc(CC(=O)N/N=C/c2ccc(C)s2)cc1,0,0.53549916,2643 -165406,O=C(O)c1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C(=O)O,0,0.18730822,17459 -165416,COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,0,0.60256356,1708 -165423,COc1ccc(CCNC(=O)C2CC2)cc1,0,0.18967432,17291 -165435,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1,0,0.31370944,9115 -165439,COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.3371564,7993 -165453,O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1,0,0.11472804,22337 -165458,O=C(Nc1nncs1)C1CCCC1,0,0.21095176,15596 -165462,COc1cccc(NC(=O)c2sc(Cl)nc2C)c1,0,0.39415535,5920 -165468,C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1cccnc1,0,0.35545972,7253 -165473,c1ccc(-c2nc3cccnc3nc2-c2ccccc2)cc1,0,0.65438825,1156 -165506,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1,0,0.35477063,7277 -165508,O=C(O)CNC1c2ccccc2CSc2ccccc21,0,0.31229088,9188 -165515,Cc1ccccc1Sc1ccc(N)cn1,0,0.3210581,8718 -165530,Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C,0,0.3242364,8578 -165573,O=C(O)CCc1ccc(-c2ccccc2)n1CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.2236508,14706 -165620,COc1cc(CN2CCCC(CO)(Cc3ccccc3F)C2)ccc1O,0,0.37413666,6569 -165638,O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.15475841,19885 -165642,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.45692176,4237 -165645,O=c1c2ccccc2ncn1CCCCOc1ccccc1F,0,0.3263302,8491 -165653,CC(C)(CN1CCOCC1)NS(=O)(=O)c1ccccc1,0,0.27231953,11411 -165685,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2)cc1,0,0.35065365,7438 -165693,CC(=O)c1cc(C)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09451091,23195 -165732,O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F,0,0.52656823,2804 -165745,CN(c1ccccc1C(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1,0,0.40574297,5548 -165750,CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.15665941,19753 -165752,CN(CCCNC(=O)c1ccccc1F)CCCNC(=O)c1ccccc1F,0,0.33009765,8315 -165760,CC(=O)Nc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,0,0.28302518,10782 -165764,CCCn1c(Nc2cccc(OC)c2)nc2ccccc21,0,0.46326613,4100 -165769,CCS(=O)(=O)N1CCC(C(=O)Nc2cc(C)ccc2O)CC1,0,0.26361433,11941 -165770,CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1OCC,0,0.44396704,4531 -165776,O=C(CCOc1ccccc1)Nc1ccc(Br)cc1,0,0.2671956,11720 -165809,CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,0,0.368529,6785 -165816,CCc1ccccc1NC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.4376801,4679 -165849,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(O)c3)C2)cc1C,0,0.2282748,14345 -165868,O=C(Nc1ccc(Cl)cc1F)C1CC1c1ccccc1,0,0.32979038,8333 -165877,CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.18224768,17860 -165879,Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1,0,0.28108865,10904 -165884,Cc1c(NC(=S)NC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.301471,9754 -165887,Cc1cc(C)c(OCCN2CCCC2)c(Cl)c1,0,0.2518801,12662 -165892,Cc1ccc(OCCCn2ccnc2)c(Br)c1,0,0.28438446,10710 -165899,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.1440133,20613 -165907,C=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S,0,0.15411489,19931 -165908,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1,0,0.2975045,9981 -165922,COc1ccc2oc(=O)c(C(=O)NC3CCCCCC3)cc2c1,0,0.379513,6383 -165950,CCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCOC,0,0.18759874,17432 -165956,COC(=O)CN(C)C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.1651455,19142 -165968,CCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.35537568,7258 -165996,O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccccn2)CC1,0,0.2763406,11180 -166021,O=C(NC1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.20323084,16203 -166035,N/N=C(\c1ccccc1)c1cc(Br)ccc1N,0,0.37309125,6610 -166048,O=C(NCCN1CCOCC1)c1cc(Br)ccc1Cl,0,0.25288928,12581 -166061,CCCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.43294603,4807 -166072,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCn1ccnc1,0,0.2603815,12120 -166080,C=CCCC(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1,0,0.17188324,18630 -166085,Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1,0,0.39323196,5940 -166090,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccccc1,0,0.31938756,8800 -166091,COc1cc(NC(=O)Cc2cccc3ccccc23)c(C(=O)O)cc1OC,0,0.080481194,23643 -166097,COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)cc1,0,0.57700396,1998 -166127,Cc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1,0,0.6026236,1706 -166138,CC(=O)c1ccccc1C(=O)N(C)C1CCCN(Cc2ccccc2F)C1,0,0.2204648,14926 -166157,CCOC(=O)c1cnc(Cc2ccccc2)[nH]c1=O,0,0.26597732,11790 -166173,COc1cc2c(cc1OC)CN(C1CCCN(Cc3cc(Cl)ccc3O)C1)CC2,0,0.4210004,5119 -166176,COC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.16313471,19289 -166181,COc1ccc(CN2CCCC(N3CCc4ccccc4C3)C2)cc1O,0,0.4934495,3452 -166183,CCOc1ccc(CN2CCN(CCCc3ccccc3)CC2CCO)cc1,0,0.2596963,12165 -166188,COc1ccc(C(=O)NCCOC(C)C)cc1OC1CCN(C(C)=O)CC1,0,0.13711375,21049 -166191,CCn1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)c2ccccc21,0,0.34735227,7578 -166197,COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1,0,0.5835832,1922 -166220,COC(=O)c1ccc(CN2CCCC(CNC(=O)Cc3ccc(OC)cc3)C2)cc1,0,0.30345705,9629 -166249,COc1ccccc1N1CCN(C2CCCN(Cc3ccccc3OCCO)C2)CC1,0,0.19493489,16868 -166252,CCOc1ccc2ccc(OCC)c(/C=N/n3cnnc3)c2c1,0,0.6326548,1351 -166272,COc1ccc(C(=O)C2CCCN(Cc3ccc(F)cc3F)C2)cc1F,0,0.22140177,14864 -166273,O=C(CCC(=O)c1ccccc1)NC1CCCN(Cc2ccccc2F)C1,0,0.15237471,20055 -166285,COc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.21265362,15475 -166330,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1,0,0.25737792,12334 -166333,CSCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.28653106,10574 -166336,COc1ccccc1CN1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.2610204,12084 -166349,COc1ccc2oc(=O)c(C(=O)NCc3ccc(C)cc3)cc2c1,0,0.38451284,6221 -166358,CCOc1ccc(Br)cc1C(=S)N1CCCC1,0,0.2716296,11461 -166360,COc1ccc2c(c1)C=C(CN1CCN(Cc3ccccc3C)C(CCO)C1)CO2,0,0.46458915,4071 -166363,CC(=O)c1ccccc1OCc1ccc(C(=O)c2ccccc2)cc1,0,0.3360631,8047 -166364,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)s1,0,0.39112484,6013 -166370,COc1ccc(OC)c(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.18462285,17679 -166387,Cc1cccc(-c2nc(CN3CCN(Cc4cccc(F)c4)CC3)c(C)o2)c1,0,0.23404664,13903 -166409,CCOC(=O)CNC(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.23052289,14167 -166424,COc1ccc(C(=O)C2CCCN(Cc3ccc(OC)c(C)c3C)C2)cc1OC,0,0.35942593,7124 -166428,CC(C)N(C)Cc1nnnn1CC(=O)NCCc1cccc(C(F)(F)F)c1,0,0.049605127,24111 -166433,Cc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,0,0.23674504,13721 -166454,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.4592528,4189 -166459,OCC1(Cc2ccccc2F)CCCN(CCc2ccccc2)C1,0,0.23490448,13852 -166486,COc1ccc(CCNC(=O)CCCOc2ccc(Cl)cc2)cc1OC,0,0.25134084,12700 -166496,CCOc1ccc(CN2CCCC(CO)(Cc3ccccc3F)C2)cc1,0,0.37088293,6697 -166498,CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F,0,0.17592512,18339 -166499,COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1,0,0.45511535,4286 -166511,C=CCC(O)(CC=C)CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.18180951,17895 -166522,COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.13612796,21112 -166531,CN(C)c1cccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.25155154,12683 -166546,COc1ccc(C)cc1S(=O)(=O)NC1CC1,0,0.23843062,13624 -166552,OCC1(Cc2ccccc2F)CCCN(Cc2c(F)ccc(F)c2F)C1,0,0.29669705,10032 -166556,COc1cccc(CC2(CO)CCCN(Cc3ccccc3Cl)C2)c1,0,0.3339189,8148 -166560,COc1ccccc1N1C(=O)S/C(=C\c2cccs2)C1=O,0,0.6045004,1676 -166574,COc1ccc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)c(C)c1,0,0.11876373,22135 -166581,CCOC(=O)CCNC(=O)N1CCCC(Cc2ccccc2)(C(=O)OCC)C1,0,0.1377882,20998 -166582,CCn1cc(CN2CCN(CC(C)(C)C)C(CCO)C2)c2ccccc21,0,0.25162148,12678 -166587,COc1cccc(CCC(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.22497651,14582 -166591,CC(=O)c1cccc(CN2CCC(CO)(CCOc3ccccc3)CC2)c1,0,0.3166894,8972 -166602,CCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.1867626,17505 -166609,CCOc1ccc(NC(=O)CNC(=O)c2ccco2)cc1,0,0.105087765,22775 -166628,COc1ccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)cc1O,0,0.3778514,6447 -166648,COc1ccc(O)c(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1,0,0.2329907,13974 -166651,COc1ccc(CCN(C)C2CCCN(S(=O)(=O)c3ccccc3F)C2)cc1OC,0,0.22789156,14375 -166657,CCOc1ccc(CN2CCCC(CO)(Cc3ccc(F)cc3)C2)cc1,0,0.32549074,8529 -166660,Cc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12,0,0.22548915,14551 -166661,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(O)c2)CC1,0,0.21515857,15287 -166671,CCN(CC)CC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.16415153,19217 -166677,Fc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1,0,0.25767344,12321 -166685,COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1,0,0.35788342,7161 -166689,O=C(CNC(=O)C1CCCCC1)NC1CCCCC1,0,0.19048676,17237 -166690,O=C(O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1,0,0.16972792,18778 -166694,CN(C)CCN(CC1CCCN(Cc2ccccc2F)C1)C(=O)c1ccc(F)cc1,0,0.16402853,19230 -166703,COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(O)cc2)C1,0,0.25255293,12606 -166723,OCCC1CN(Cc2ccc3cccc(F)c3n2)CCN1Cc1ccccc1,0,0.31493434,9061 -166738,OCCC1CN(CC2CC2)CCN1Cc1ccc(F)c(F)c1,0,0.117304735,22219 -166742,CCOC(=O)C1(CCc2ccccc2)CCN(CC(O)CO)CC1,0,0.23873861,13596 -166752,O=C(CCc1cccc(Cl)c1)NC1CCCN(Cc2ccccc2F)C1,0,0.29705665,10010 -166754,COc1ccc(CC(=O)NCC2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1,0,0.23904333,13578 -166759,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1,0,0.18512021,17639 -166760,COc1ccc2c(c1)C(=O)CCC2c1ccccc1,0,0.55456996,2327 -166764,C=CCc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O,0,0.22501233,14580 -166769,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1,0,0.47282586,3857 -166786,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.1572395,19717 -166794,O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1,0,0.47818664,3752 -166828,CNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1,0,0.2404915,13479 -166855,COc1ccccc1CCNC1CCCCCC1,0,0.3520618,7389 -166872,COc1ccc(CCC(C)N2CCOCC2)cc1,0,0.21488689,15315 -166882,CCN1CCC(N2CCN(c3ccccc3OC)CC2)CC1,0,0.24599104,13098 -166884,COc1ccccc1CNC1CCN(Cc2ccccc2)CC1,0,0.25002733,12796 -166899,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.22845602,14328 -166918,COc1ccc(CCC(C)NCc2ccc(Cl)c(Cl)c2)cc1,0,0.4395386,4634 -166920,N/C(=N\OC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1,0,0.22145556,14861 -166923,Clc1ccc(CN2CCCCCC2)cc1Cl,0,0.27589902,11205 -166980,CC(CN1CCC(O)CC1)c1ccccc1,0,0.31990743,8768 -166983,O=C(NC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1Cl,0,0.18461052,17682 -166987,CCOC(=O)Cc1csc(N/N=C\c2ccccc2OC)n1,0,0.5329611,2684 -167012,CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.16814534,18903 -167036,CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)c(OC)c1,0,0.37035862,6716 -167042,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1,0,0.35804588,7156 -167068,O=C(Nc1ccccc1-c1ccccc1)c1ccccc1Br,0,0.54053366,2554 -167080,Cn1c(-c2ccncc2)nc2ccccc21,0,0.34679592,7600 -167112,CC(C)(C)c1ccc(SCCc2ccncc2)cc1,0,0.3014375,9759 -167115,COc1cccc(C(=O)Nc2cccc3ccccc23)c1,0,0.5828615,1931 -167118,O=[N+]([O-])c1cccc2ccc(N3CCOCC3)nc12,0,0.39630318,5836 -167127,CN1CCC(Nc2ccc(F)c(Cl)c2)CC1,0,0.27123576,11490 -167129,COc1ccccc1OCCOCCN1CCCC1,0,0.14397015,20618 -167143,O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1,0,0.18110809,17941 -167173,CCC(Oc1ccc(F)cc1)C(=O)N1CCCCCCC1,0,0.16168311,19408 -167195,O=[N+]([O-])c1cccc(-c2nnc(-c3ccccc3F)o2)c1,0,0.4004751,5728 -167202,Cc1cccc(C)c1N1CCN(c2c(C)cccc2C)CC1,0,0.5270749,2795 -167204,CC(C)c1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.15990046,19535 -167205,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.5684835,2117 -167211,O=C(CCC(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1,0,0.23889357,13591 -167225,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.8014662,285 -167229,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.2673504,11711 -167233,COc1ccc(CCNC(=O)CCCc2ccccc2)cc1,0,0.15147026,20117 -167237,Brc1ccccc1OCCCOc1cccc2cccnc12,0,0.6026519,1705 -167238,Brc1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.18055917,17971 -167244,O=[N+]([O-])c1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1,0,0.26410636,11907 -167252,COc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1,0,0.36233935,7003 -167255,COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])N(C(C)=O)CC2,0,0.53425485,2661 -167277,Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-],0,0.4845168,3617 -167278,COc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.17276895,18570 -167326,CCc1nnc(N/N=C/c2c(F)cccc2Cl)n1N,0,0.36286053,6972 -167328,CC(C)(C)c1ccc(/C=N/Nc2nncn2N)cc1,0,0.33927432,7900 -167330,Cc1ccccc1CSCC(=O)Nc1ccccc1Br,0,0.15822853,19647 -167331,COc1ccccc1N1CCN(CCc2ccccc2)CC1,0,0.3118287,9221 -167354,COc1cc(Br)c(CN2CCCN(C)CC2)cc1OC,0,0.22827083,14346 -167355,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(Br)s1,0,0.65977794,1107 -167362,COc1ccc(OCCn2cc(C=O)c3ccccc32)cc1,0,0.57537323,2018 -167383,CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O,0,0.18541598,17613 -167429,Cc1ccc(Cl)cc1NC(=O)NCCN1CCCCC1,0,0.23431557,13891 -167442,COc1cc(C(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC,0,0.27524823,11251 -167474,Cc1cccc(C)c1N1C(=O)C(Cl)=C(N2CCCC2)C1=O,0,0.43840775,4661 -167479,Clc1ccc(OCCCCCN2CCOCC2)cc1,0,0.3500427,7468 -167500,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.1609459,19460 -167516,COc1ccccc1NC(=O)c1cc[n+]([O-])cc1,0,0.26242155,12006 -167524,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(C)CC2,0,0.4939451,3436 -167560,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br,0,0.18122192,17933 -167571,Cc1ccc(CC(=O)NC2CCN(C)CC2)cc1,0,0.21539433,15264 -167573,O=C(Cc1ccccc1)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.2723571,11408 -167579,N#C/C(=C\c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.45766157,4221 -167582,COc1ccccc1NC(=O)CSc1nncn1-c1ccccc1,0,0.24007164,13505 -167587,COc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,0,0.21413442,15367 -167599,N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O,0,0.3769071,6480 -167624,COC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br,0,0.3929284,5957 -167625,CCCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1,0,0.4185735,5175 -167650,Cc1ccc(Cl)cc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.24265732,13325 -167654,Cc1cccc(OCCCN2CCOCC2)c1C,0,0.263136,11967 -167655,Cn1c(/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21,0,0.7021277,780 -167659,O=[N+]([O-])c1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.60545313,1662 -167660,Brc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.2608367,12091 -167677,CC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1,0,0.53692687,2615 -167682,COc1cccc(CNC(=O)Cn2cc([N+](=O)[O-])cn2)c1,0,0.16873334,18857 -167700,CC(NC(=O)CN1CCCC1)c1ccccc1,0,0.22477956,14599 -167709,CC(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.4113099,5383 -167713,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1F,0,0.17070463,18703 -167718,Cc1ccccc1CC(=O)NC1CCCCCC1,1,0.22044505,14928 -167729,O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1,0,0.45892394,4198 -167737,Cc1nc2nc(SCc3ccccc3)[nH]n2c(=O)c1CCC(C)C,0,0.16797659,18912 -167751,O=C(CN1CCN(Cc2ccccc2)CC1)NCCc1ccccc1,0,0.2508871,12731 -167760,CCCN1CCN(CC(=O)Nc2nnc(C)s2)CC1,0,0.09973798,22993 -167763,COc1ccc(CN2CCSCC2)c(OC)c1C,0,0.34125313,7823 -167772,Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1F,0,0.20599884,15971 -167793,COc1ccccc1CC(=O)N1CCCc2cc(C)ccc21,0,0.3665051,6868 -167795,Cc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1,0,0.26595354,11792 -167801,CCc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)s1,0,0.08226611,23591 -167827,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ncccn2)CC1,0,0.13431032,21232 -167829,Cc1ccc(CC(=O)NCCN2CCCCC2)cc1,0,0.226672,14474 -167896,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.18880588,17351 -167907,Cc1ccc(OC(=O)c2ccncc2)c(C)c1,0,0.30017942,9822 -167917,COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(OC)c1,0,0.28362516,10742 -167952,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1,0,0.1618098,19393 -167954,O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccccc1,0,0.39033204,6035 -167968,O=C(CCCCC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,0,0.22967759,14234 -167983,Cn1c2ccccc2c2nnc(N/N=C/c3ccc(O)cc3)nc21,0,0.74389875,553 -167985,Cc1ccc(C(=O)Nc2nccc(C)n2)cc1,0,0.3584042,7147 -167987,COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3cc(OC)cc(OC)c3)n2)c1,0,0.67920005,956 -167992,COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1,0,0.6269911,1420 -168009,COc1ccc(Br)cc1CNCCc1ccc2c(c1)OCO2,0,0.37218043,6653 -168029,COC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.2850484,10665 -168039,CC(C)(C)c1csc(NC(=O)c2cccnc2)n1,0,0.1665845,19028 -168051,COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NCC2,0,0.55813307,2267 -168058,O=C1NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc21,0,0.51832575,2955 -168064,Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1Cl,0,0.31848595,8855 -168067,O=C(CN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.14274845,20705 -168074,O=C(NCC1CCCCC1)c1cccnc1,0,0.18155365,17914 -168083,O=C(NN1CCOCC1)c1ccccc1Br,0,0.20275204,16243 -168091,COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1,0,0.7004172,793 -168098,COc1ccccc1N1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1,0,0.26375464,11935 -168100,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc12,0,0.4205509,5133 -168137,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,0,0.6594205,1109 -168139,Cc1cc(C)c(C)c(S(=O)(=O)N2CCSCC2)c1C,0,0.38413852,6232 -168145,C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,0,0.2600438,12139 -168150,COc1cccc(C=O)c1OCCN1C(=O)c2ccccc2C1=O,0,0.3474543,7573 -168162,COn1c(=O)c(-c2cccc(Br)c2)[n+]([O-])c2ccccc21,0,0.3959374,5848 -168186,CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,0,0.23109095,14126 -168193,Cn1c(SCc2ccc(Br)cc2)nc2ccccc2c1=O,0,0.4357722,4733 -168208,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NC(=O)C2,0,0.4528068,4333 -168228,COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.19168337,17143 -168245,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(C(F)(F)F)c1,0,0.33496743,8099 -168274,O=c1ccc(-c2ccccc2)nn1Cc1ccccc1F,0,0.4366707,4707 -168281,CS(=O)(=O)N(CC(=O)N1CCCC1)Cc1ccc(F)cc1,0,0.0964824,23109 -168284,COc1ccc(CC(=O)Oc2ccccc2C)cc1,0,0.2929574,10228 -168302,CCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)cc1,0,0.21349731,15416 -168303,O=C(NCCN1CCCCC1)Nc1ccccc1F,0,0.18263166,17833 -168308,COc1ccccc1NC(=O)C(NC(=O)c1ccc(C)cc1)c1ccccc1,0,0.39993882,5741 -168315,CCOC(=O)CNC(=O)N1CCCC(Cc2ccccc2)(C(=O)OCC)C1,0,0.18740535,17451 -168321,CCc1ccc(CN2CCCC(CNC(=O)c3cc(OC)cc(OC)c3)C2)cc1,0,0.43033138,4889 -168322,O=C(c1ccco1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.14547522,20521 -168334,CCC(NC(=O)Cc1cccs1)c1ccccc1,0,0.25934547,12198 -168375,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(OC)c2)CC1,0,0.2899137,10388 -168400,O=S(=O)(Nc1ccccc1)c1cccc2nsnc12,0,0.25139403,12697 -168402,OCc1ccccc1OCCCOc1cccc2cccnc12,0,0.43607607,4721 -168405,O=C(c1ccccc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.18461107,17681 -168407,CC(=O)c1cccc(OCCCOc2cccc3cccnc23)c1,0,0.5863829,1885 -168409,NC(=O)c1ccc(S(=O)(=O)N2CCSCC2)cc1,0,0.20890641,15762 -168413,CN(c1ccccc1N(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.36732906,6837 -168415,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccccc1,0,0.26798564,11671 -168418,COc1cccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c1,0,0.3020544,9721 -168421,Cc1c(Cl)cccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.1974904,16675 -168427,CCN(Cc1ccc(NC(C)=O)cc1)CC1CCCN(CCc2cccc(OC)c2)C1,0,0.27902845,11022 -168438,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)CCSC)CC1,0,0.16984147,18769 -168441,O=C(OCc1ccccc1)N1CCc2ccccc21,0,0.24325892,13275 -168443,COCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.118003644,22180 -168465,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(Cl)cc1F,0,0.2103614,15640 -168480,CN1CCCN(C(=O)c2ccc(Br)cc2)CC1,0,0.23047866,14170 -168481,CN(CC1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)CC(F)(F)F,1,0.13773505,21003 -168482,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.48579574,3591 -168509,CC(C)Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)o1,0,0.37969956,6375 -168513,O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccccc1O,0,0.5859213,1891 -168613,CN1CCN(Cc2cccc3ncccc23)CC1CCO,0,0.26874712,11626 -168620,C=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.1773758,18241 -168631,Cc1c(CN2CCN(C)C(CCO)C2)[nH]c2c(Cl)cccc12,0,0.38490006,6210 -168669,O=C(NCc1ccccc1)N1CCN(CCO)CC1,0,0.20634213,15948 -168680,OCCOCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.496902,3389 -168704,OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.46669897,4019 -168715,COc1ccc(-c2csc(NC(C)c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)cc1,1,0.5552638,2316 -168733,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)cc1Cl,0,0.43005243,4896 -168760,CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,0,0.41823322,5191 -168771,CCCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2OC)C1,0,0.23537487,13814 -168788,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C)c(C)c2)CC1,0,0.20196371,16312 -168789,Cc1nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)c1C,0,0.52040946,2922 -168794,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccc(F)cc3F)ccc21,0,0.1351746,21181 -168799,COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1,0,0.42111367,5117 -168805,Cc1cc(=O)[nH]c(N2CCN(c3ccc(Cl)cc3)CC2)n1,0,0.42786708,4942 -168837,COc1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1,0,0.6001954,1730 -168866,CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.26759914,11696 -168872,COc1ccccc1C(=O)N/N=C/C(C)=C/c1ccccc1,0,0.6262959,1426 -168901,CC(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.23357761,13937 -168905,COc1ccccc1C(=O)Nc1cccc2c1CCCC2,0,0.4016609,5682 -168935,CCOC(=O)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1,0,0.24344607,13267 -168964,Cc1ccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.12392484,21847 -168972,S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.25870678,12243 -168985,COc1cccc(NC(=S)NCc2ccc(F)cc2)c1,0,0.21426876,15359 -168995,CCCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.4110367,5393 -168996,C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O,0,0.6837591,922 -168998,CCCCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.3001472,9823 -169012,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1,0,0.6963528,820 -169020,CCC1CCCCN1C(=O)/C=C/c1ccc2c(c1)OCO2,0,0.27011415,11560 -169026,CC(C)(C)OC(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.15473227,19886 -169027,O=S(=O)(NCC1CCCO1)c1ccccc1,0,0.22745387,14406 -169043,O=C(C(Cl)Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17838278,18137 -169046,O=C(O)C1CC(=O)N(c2ccc(OCc3ccc(Br)cc3)cc2)C1,0,0.18545732,17608 -169053,O=C(O)COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.18007967,18014 -169055,COc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2OC)cc(C(=O)O)c1,0,0.10384671,22831 -169060,S=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.15136936,20129 -169061,Clc1ccccc1-c1nnc(-c2cccnc2)o1,0,0.32348487,8611 -169075,Fc1ccccc1NC(=S)NC1CCCC1,0,0.28021672,10960 -169096,COc1ccc(Cl)cc1C(=O)Nn1cnnc1,0,0.2611551,12077 -169119,CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1,1,0.7251847,654 -169124,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.16159283,19413 -169156,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(O)cc1C(=O)O,0,0.07179235,23856 -169159,Cc1ccc(N2C(=O)CC(C)(C)CC2=O)cc1Cl,0,0.18006875,18015 -169168,COc1ccccc1CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.19543174,16830 -169170,COc1cccc(NC(=S)NCc2ccccc2)c1,0,0.35668918,7207 -169182,CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.17762709,18214 -169188,COc1ccccc1C(CC(=O)O)c1ccc2c(c1)OCO2,0,0.21713258,15141 -169202,O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O,1,0.43861774,4654 -169216,COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)c1,0,0.5780899,1985 -169220,COc1ccc(NCc2nc3ccccc3n2C)cc1,0,0.47181317,3882 -169221,CC(=O)Nc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,0,0.29829812,9939 -169227,CC1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1,0,0.54266196,2523 -169245,O=Cc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.60730135,1646 -169262,CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1,0,0.17935543,18061 -169287,CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.2095034,15718 -169290,CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,0,0.81115437,249 -169310,COc1ccc(-n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1,0,0.35246092,7369 -169330,COC(=O)C(c1ccccc1)C1(O)CC(C)N(C)CC1C,0,0.27720904,11131 -169346,CCN(CC)c1ccc(/C=N/NC(=O)c2cc3ccccc3[nH]2)cc1,0,0.90269196,55 -169368,Cc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.33948275,7896 -169375,O=C(Nc1cccc(C(=O)Nc2ccc(F)cc2F)c1)c1ccccc1,0,0.34694093,7591 -169401,CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.49801794,3362 -169404,N#CC(Cc1ccccc1)(Cc1ccccc1)C(=O)NN,0,0.46216133,4119 -169405,CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.40439865,5590 -169420,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1F,0,0.14154488,20774 -169431,CC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.15291704,20016 -169445,COc1ccccc1CNC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.30930313,9326 -169457,Cc1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccc(Br)cc1,0,0.459492,4186 -169480,CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1,0,0.14673315,20437 -169482,CC1=C([N+](=O)[O-])C(c2ccccc2Cl)NC(=O)N1C,0,0.27072352,11528 -169483,Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.59460163,1787 -169496,CC(=O)NC(C(=O)c1ccccc1)N1CCCCC1,0,0.18844488,17376 -169510,CCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.16516122,19140 -169532,O=C(Cc1ccc(F)cc1)NC1CCCCCC1,0,0.16353501,19258 -169541,O=C(O)c1cc(O)ccc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.16443525,19198 -169551,COc1ccc([N+](=O)[O-])cc1C(=O)C(=O)c1ccccc1,0,0.22878638,14297 -169563,Cc1cc(N)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1,0,0.44943428,4415 -169581,CCCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1,0,0.46710324,4005 -169600,COc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1,0,0.18128148,17927 -169617,COc1ccccc1N1CCN(/N=C/c2cccc(Cl)c2)CC1,0,0.3211484,8710 -169624,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.4054155,5562 -169629,O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1,0,0.6340275,1340 -169650,CC(C)C(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(C(=O)O)C(C)C)ccc1-2)C(=O)O,0,0.37921226,6392 -169667,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1c1ccc(O)cc1,0,0.21911122,15024 -169672,Cc1c(Cl)cccc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.28660625,10570 -169678,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.37404585,6571 -169680,CCCCN(C)C(=O)C1CCN(Cc2cccnc2)CC1,0,0.12579703,21734 -169683,CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1,0,0.33683658,8009 -169684,Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.32460764,8564 -169705,CCCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.5245946,2838 -169714,COC(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.081186295,23616 -169726,O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,0,0.33806905,7949 -169734,CC(=O)NS(=O)(=O)c1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.3387746,7921 -169738,CC(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1,0,0.40102753,5702 -169743,Cc1ccc(Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11592903,22279 -169745,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.14986692,20231 -169757,COC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1,0,0.39180794,5994 -169758,COc1cc(NC(=O)CSCc2ccc(Cl)cc2)c(C(=O)O)cc1OC,0,0.048360564,24117 -169783,CCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.29728058,9995 -169791,CCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1,0,0.17332718,18536 -169800,CCN(C(=O)/C=C/c1ccccc1)C1CCCCC1,0,0.5228198,2872 -169818,CCCOc1ccc(C(=O)CCCC(=O)c2ccc(OCCC)cc2)cc1,0,0.14228594,20740 -169820,Oc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.27912894,11012 -169824,CCOc1ccc(/C=N/n2nnnc2N)cc1OCC,0,0.2779611,11087 -169845,OC(COc1ccc(OCC(O)CN2CCCCC2)cc1)CN1CCCCC1,0,0.13190661,21373 -169852,CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.18700683,17484 -169860,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,0,0.8364874,175 -169862,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2c(cc1Cl)OCO2,0,0.57124525,2075 -169863,O=C(O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1c1ccccc1O,0,0.39906865,5761 -169869,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl,0,0.38120726,6319 -169871,CCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1,0,0.17974561,18034 -169910,O=C1Nc2ccccc2C1=Nc1cccc(Cl)c1,0,0.69059986,870 -169919,Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,0,0.74401754,552 -169922,CCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.31436235,9085 -169928,O=CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.3225877,8653 -169929,CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.16895315,18843 -169941,Nc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O,0,0.7012433,787 -169952,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.34627983,7621 -169958,O=C(O)C(NS(=O)(=O)c1ccccc1)C(O)c1ccccc1,0,0.3475081,7572 -169962,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Br,0,0.12892444,21540 -169963,Cc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.07351987,23818 -169970,O=C(Nc1ccccc1C(=O)O)c1ccco1,0,0.08140421,23609 -169971,Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.47532696,3812 -169978,CCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12,0,0.31628403,8987 -170000,CCCC(C(=O)NCCC(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N,0,0.1850394,17646 -170020,O=C(Cc1ccc(Br)cc1)NCCc1ccc(F)cc1,0,0.19171402,17137 -170026,NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.62970454,1382 -170029,C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC,0,0.3057231,9512 -170052,COc1ccc(CNC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1,0,0.17941111,18055 -170080,CSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1,0,0.59625,1773 -170088,C=CCSc1ccccc1C(=O)Nc1ncn[nH]1,0,0.1739974,18479 -170096,O=C(Nc1ccc(-n2cc(Br)cn2)cc1)c1ccncc1,0,0.37669542,6492 -170099,CCCOc1ccc(NC(=O)CCC(=O)NC(C)c2ccccc2)cc1,0,0.21564123,15243 -170115,CCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1,0,0.41051236,5417 -170125,O=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1,0,0.107252955,22685 -170131,COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C(=O)O)c1OC,0,0.41153678,5375 -170140,CC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.5140335,3056 -170143,Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2ccco2)c1Cl,0,0.6119786,1583 -170146,CCc1ccc2[nH]c3nc(N/N=C/c4cccc(O)c4)nnc3c2c1,0,0.7071435,748 -170149,CC1=Nc2ccccc2/C1=C/c1c(O)n(C)c(=O)[nH]c1=O,0,0.72158295,669 -170154,Cn1c(C(=O)N/N=C/c2ccccc2)cc2ccccc21,0,0.7065171,751 -170155,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCCC2)cc1,0,0.29867932,9920 -170168,COc1ccc(N=Cc2c(O)n(C)c(=O)[nH]c2=O)cc1,0,0.29549184,10086 -170172,COc1cc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC,0,0.36795682,6814 -170195,C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1,0,0.32993442,8326 -170212,COc1cc(OC)cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1,0,0.5739382,2034 -170217,Nc1ccc(OCCc2ccccc2)cc1,0,0.33196956,8224 -170229,CC(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.22742535,14409 -170246,NNC(=O)Cn1c(-c2ccccc2)cc2ccccc21,0,0.3867469,6155 -170270,CC1(C)CC(=O)N(c2ccc(C#N)cc2)C(=O)C1,0,0.24687064,13036 -170277,CC1CCCC(C)N1/N=C/c1cccc([N+](=O)[O-])c1,0,0.18367529,17749 -170288,COc1ccc(Cl)cc1C(=O)NCCCn1ccnc1,0,0.22502664,14579 -170301,C=CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.22349527,14711 -170316,CCOc1ccc(C(=O)NCCNC(=O)c2ccc(OCC)cc2)cc1,0,0.22128925,14872 -170339,Oc1ccc(Cl)cc1CNc1nccs1,0,0.4272615,4960 -170348,Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1,0,0.3701741,6726 -170350,COc1cc(SC)ccc1C(=O)Nc1nc(C)cc(C)n1,0,0.45251918,4339 -170355,COc1cccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)c1,0,0.6601342,1104 -170370,COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1OC,0,0.28577995,10624 -170373,O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1,0,0.44790998,4447 -170376,CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OC(C)C(=O)O,0,0.47228357,3870 -170381,O=C(NC1CCC(CC2CCC(NC(=O)C(Cl)Cl)CC2)CC1)C(Cl)Cl,0,0.28101572,10910 -170408,NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,1,0.83941877,165 -170419,O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]ncc2c1,0,0.24702758,13032 -170441,COc1ccc(CC(C)N2CCN(Cc3ccccc3)CC2)cc1OC,0,0.24215786,13359 -170442,CCOc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1,0,0.4506349,4385 -170454,Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3)cc(C(=O)O)c2)c1,0,0.10580018,22741 -170460,Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1,0,0.15746306,19702 -170463,CCOc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.38760924,6128 -170464,CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.39518026,5882 -170466,Cc1c(NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.20996056,15677 -170471,CC(=O)NNc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0,0.27171928,11449 -170482,CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.43493375,4752 -170489,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-],0,0.21246354,15486 -170502,CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.2568738,12356 -170508,COC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.1347572,21204 -170514,Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c(C)c1,0,0.4363604,4713 -170523,COc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1,0,0.23014913,14196 -170529,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1,0,0.31948283,8795 -170537,CCc1cc2c(=O)oc(-c3ccc(F)cc3)nc2s1,0,0.4500081,4402 -170542,O=C(CC(=O)N/N=C\c1ccccc1)NCCc1ccccc1,0,0.24324462,13278 -170558,O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1,0,0.73321986,615 -170560,O=C1C(=O)N(c2ccccn2)C(c2ccc(F)cc2)/C1=C(/O)c1ccc(Br)cc1,0,0.28284097,10792 -170578,Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.49220663,3474 -170588,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4OC)cc3)C(=O)N=C2S1,0,0.38155222,6312 -170597,Cc1ccc(OCCn2cc(C=O)c3ccccc32)cc1,0,0.67213106,1002 -170619,C/C(=N/OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1,0,0.41238278,5350 -170635,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1ccc(C)c(C)c1,0,0.34827393,7544 -170641,CCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl,0,0.71399695,709 -170654,CC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccccc1,0,0.23369841,13928 -170660,O=C(Cc1ccc(Br)cc1)NCc1ccccc1,1,0.35907972,7132 -170683,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2)cc1,0,0.46195197,4122 -170704,O=C1NC(c2ccc(Cl)cc2)Oc2ccccc21,0,0.37278083,6625 -170705,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,0,0.104303144,22810 -170725,CCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.36145017,7043 -170740,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1Br,0,0.82059985,224 -170751,COc1ccc(-c2csc(N(C)C(=O)c3ccco3)n2)cc1,0,0.27982846,10986 -170753,COc1cc(/C=N/NC(=O)c2ccncc2)cc(OC)c1OC,0,0.66173023,1086 -170772,COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.19611715,16779 -170782,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1,0,0.15818475,19652 -170785,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1C,0,0.09783587,23052 -170790,CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.2712043,11493 -170794,COC(=O)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.1788704,18098 -170812,CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12,1,0.58788276,1864 -170816,Cc1cc(Cc2c(O)[nH]c(=S)[nH]c2=O)ccc1OC(C)C,0,0.19447719,16900 -170817,O=C(Nc1ccc(F)cc1F)c1cc2ccccc2oc1=O,0,0.46367368,4094 -170820,C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1O,0,0.82279676,218 -170821,COc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(C(=O)O)cc1OC,0,0.22054465,14922 -170830,C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O,0,0.67472446,981 -170835,O=c1[nH]cnc(O)c1C(c1ccc(F)cc1)c1c(O)nc[nH]c1=O,0,0.50190353,3288 -170840,Cn1c(=O)c2c([nH]c(=S)n2CCCc2ccccc2)n(C)c1=O,0,0.18657577,17527 -170841,Oc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.6874993,902 -170856,O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.2622112,12021 -170881,C=CCn1c(COc2ccc(OC)cc2)nc2ccccc21,0,0.25497288,12458 -170883,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(C)c1,0,0.4972861,3380 -170895,CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC,0,0.36799654,6808 -170984,Cc1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12,0,0.45584399,4266 -170996,COc1cc(C(=O)N2c3ccccc3CCC2C)cc(OC)c1OC,0,0.5234976,2862 -170999,O=C(COc1ccc(Cl)cc1)NCc1ccccc1,0,0.26990023,11572 -171002,CN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.2832,10774 -171004,CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1,0,0.5009212,3299 -171011,Cc1cc(NC(=O)c2cccc(C)c2[N+](=O)[O-])no1,0,0.410191,5430 -171018,Cc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1,0,0.32481858,8560 -171035,Cc1cccc(C)c1NC(=O)c1cnccn1,0,0.37596643,6517 -171054,CCc1ccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.19117829,17188 -171057,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.17867929,18119 -171062,CCOc1ccccc1C1CC(=O)Nc2cc(C)c(C)cc21,1,0.73131967,629 -171067,COc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.30166122,9743 -171075,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.115733825,22290 -171079,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1,0,0.2160209,15215 -171080,COc1ccccc1C(=O)Nc1nc2ccccc2s1,0,0.52003247,2928 -171117,C=CCn1c(NCc2ccco2)nc2ccccc21,0,0.22515935,14567 -171128,Cn1nnnc1NC(=O)c1ccccc1Cl,0,0.22025082,14941 -171132,COCc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1,0,0.415188,5273 -171133,COc1ccc(OC)c(S(=O)(=O)n2ccnc2C(C)C)c1,0,0.34606773,7631 -171156,Cc1ccsc1CNC1CCCCC1,0,0.2135843,15408 -171174,Cc1ccnc(NS(=O)(=O)c2ccccc2)c1,0,0.35717404,7183 -171195,CCCCOc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.27436203,11293 -171200,NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccccc3O2)cc1,0,0.21109565,15587 -171212,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1,0,0.19059108,17228 -171215,CC(=O)Nc1ccc2sc(NC(=O)CN3CCOCC3)nc2c1,0,0.19884367,16566 -171225,COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,0,0.49105108,3497 -171226,COc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.13829103,20960 -171232,Fc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1,0,0.69662696,818 -171235,CCOc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,0,0.49756113,3375 -171256,C=CCn1c(SCC(=O)N(CCO)CCO)nc2sc3c(c2c1=O)CCC3,0,0.18157019,17913 -171261,O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO,0,0.70088303,791 -171271,CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC,0,0.30499834,9550 -171291,CC(=O)c1ccc(N2Cc3ccccc3C2)cc1,0,0.35687572,7198 -171296,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cccc(O)c2)C1=O,0,0.5267394,2801 -171303,CC(=O)Nc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,0,0.57220596,2055 -171315,CCOC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.2116135,15547 -171335,COc1ccccc1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.26042265,12118 -171336,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.3186272,8844 -171338,O=C(Nc1cccnc1)Nc1cccc(F)c1,0,0.23272453,13997 -171362,CC(C)(C)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,0,0.58206105,1941 -171366,COC(=O)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.121296965,21994 -171368,COc1ccc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc1,0,0.51571065,3020 -171385,Cn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.37318176,6601 -171386,Nc1ccc(C2(c3ccc(N)cc3)OC(=O)c3ccccc32)cc1,0,0.6898111,878 -171393,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1C,0,0.18375394,17741 -171394,Cc1sc(N)nc1-c1ccc2c(c1)OCCO2,0,0.44239157,4570 -171396,COC(=O)C(CC(=O)c1ccc(C)cc1)n1nc(C)cc1C,0,0.24836646,12918 -171398,CC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1,0,0.47568867,3801 -171399,COc1ccc(C(=O)NCc2cc3ccccc3n2C)cc1,0,0.29716632,10004 -171420,Cc1ccccc1Nc1c(C)c(C)nc2ncnn12,0,0.59045035,1829 -171421,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1F,0,0.19404438,16933 -171427,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.09327043,23232 -171429,COc1cc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)cc(OC)c1OC,0,0.73221517,620 -171454,CC(=O)c1cccc(N=Cc2c(O)ccc3ccccc23)c1,0,0.54120445,2544 -171468,Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.27481616,11269 -171487,COc1cccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1OCC(=O)O,0,0.37829158,6426 -171488,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)cc3)sc2c1,0,0.5779675,1987 -171492,O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1O,0,0.79808384,306 -171512,COc1ccccc1NC(=O)CCSc1nc(C)cs1,0,0.20912477,15743 -171517,CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1,0,0.13707466,21055 -171519,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.45667768,4244 -171528,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1F,0,0.13193332,21371 -171531,COc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C,0,0.28092915,10916 -171535,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1,0,0.28012693,10968 -171537,O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(F)cc1,0,0.31991622,8767 -171540,COc1cc(C(=O)N2CCc3ccccc32)c([N+](=O)[O-])cc1OC,0,0.47840208,3744 -171543,Cc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.34894353,7512 -171548,CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)COC)cc1,0,0.3623717,7001 -171558,COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.4415171,4593 -171599,COc1ccc(Nc2nc(-c3cccnc3)cs2)c(OC)c1,0,0.40881073,5466 -171618,COCC(C)NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,0,0.29467356,10131 -171631,Cc1cc(C)cc(OCCn2nnc3ccccc32)c1,0,0.41950998,5157 -171638,COCCN1C(=O)N(c2cccc(OC)c2)C(=O)C1CC(=O)Nc1cccc(F)c1,0,0.1357643,21141 -171649,O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc21,0,0.57495654,2020 -171657,NC(=O)c1oc2ccccc2c1NC(=O)Cc1ccccc1,0,0.290148,10374 -171660,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1,0,0.3056546,9516 -171676,CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCOC)cc1,0,0.24217828,13358 -171688,CC(C)C(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.23005095,14205 -171692,CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3,0,0.26331657,11957 -171709,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Br,0,0.17589691,18340 -171713,COc1ccc(OC)c(N=Cc2c(O)c3ccccc3oc2=O)c1,0,0.54439783,2503 -171734,COC(C(=O)N/N=C(\C)c1ccc(O)cc1)c1ccccc1,0,0.3694457,6752 -171783,CCc1nc(Nc2ccccc2)c2nnn(Cc3ccccc3)c2n1,0,0.35926604,7128 -171800,O=C(O)CCCN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CCCC(=O)O)C(=O)C31,0,0.11077849,22536 -171802,O=C(NC1CCCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.5525046,2363 -171805,CN(CCO)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.19201235,17114 -171807,COc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc(OC)c1OC,0,0.57287014,2046 -171826,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(F)c1,0,0.7897693,335 -171827,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(Cl)cc1,0,0.21632671,15190 -171829,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12,0,0.15925843,19584 -171862,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1,0,0.04721744,24124 -171879,COc1ccc(NC(=O)c2cc3ccccc3o2)cc1OC,0,0.44242015,4568 -171899,Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C(C)C,0,0.23112358,14123 -171912,O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1,0,0.18302932,17804 -171924,COc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1,0,0.16393366,19237 -171925,O=C(O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.11791331,22183 -171931,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1OC,0,0.23053966,14165 -171939,CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.3090833,9336 -171952,Cc1ccc(-c2nc(-c3ccncc3)no2)cc1C,0,0.18574746,17588 -171956,COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,0,0.52359664,2857 -171965,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1,0,0.23713337,13697 -171974,CCCCC(=O)Nc1cnc(NC(=O)c2cccs2)cc1C,0,0.20157446,16348 -171997,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1,0,0.33175856,8236 -172002,CC1CCc2c(c3ccccc3n2C(=O)CCl)C1,0,0.76208955,450 -172012,COc1ccccc1CC1CC(=O)N(c2cccc(Cl)c2C)C1=O,0,0.28911343,10429 -172022,CC(C)(C)OC(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.22001609,14959 -172059,CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1,0,0.33071873,8282 -172062,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S,0,0.59459937,1788 -172078,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.2070403,15892 -172082,COc1ccc(NC(=O)c2nn(C)c(C(=O)Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1,0,0.3642776,6925 -172086,CCOC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.27447912,11288 -172087,CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1,0,0.25764528,12323 -172095,CSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,0,0.2631325,11968 -172104,O=C(NCc1ccco1)c1ccccc1,0,0.23351222,13945 -172112,Cc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,0,0.7314792,627 -172154,COc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)c(OC)c1,0,0.6162578,1540 -172156,O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.100391015,22967 -172176,CN1C(=O)CSC1=Nc1cccc(C(=O)O)c1,0,0.11364997,22397 -172182,COc1cc(/C(C)=N/N2CCN(c3ccccc3OC)CC2)ccc1O,0,0.39955243,5750 -172193,Cc1ccc2nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1,0,0.104859635,22783 -172204,CCCn1nnnc1NCc1ccc(N(C)C)cc1,0,0.1211191,22006 -172210,O=Cc1c(NCc2ccccc2Cl)c2ccccc2[nH]c1=O,0,0.69131494,864 -172224,O=Cc1c(NCc2cccc(F)c2)c2ccccc2[nH]c1=O,0,0.47837365,3746 -172225,Cn1c(C2CCCCC2)nc2cc(N)ccc21,0,0.29860514,9924 -172230,Cc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.17801094,18172 -172268,CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2,0,0.2272012,14431 -172274,COc1cc(OC)c(/C=N/N2CCN(c3ccccc3OC)CC2)c(OC)c1,0,0.45058057,4387 -172275,Cc1ccc(NC(=O)Cn2ccnc2)cc1C,0,0.10602089,22729 -172293,C=CCN1C(=O)C(C)(C)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21,0,0.5056585,3220 -172322,Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,0,0.64636254,1222 -172326,O=C(Nn1cnnc1)c1ccc(Cl)cc1,0,0.29512918,10103 -172345,CC1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,0,0.4086953,5469 -172347,Nc1ccccc1-c1nc2ccccc2c(=O)o1,0,0.6092397,1614 -172364,Cn1c(=O)c2c(nc(Oc3cccc(Br)c3)n2C)n(C)c1=O,0,0.095629565,23147 -172369,COc1cc(Cn2nnc3ccccc32)cc(Br)c1O,0,0.35576388,7236 -172372,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.21945134,14997 -172376,COc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1O,0,0.6440593,1244 -172380,C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,0,0.1088547,22616 -172387,COCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.23628516,13752 -172388,CC(CC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1,0,0.19659865,16742 -172393,Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1,0,0.6103543,1600 -172405,O=C1NC(c2ccccc2O)Nc2ccccc21,0,0.66938233,1025 -172406,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,0,0.23648241,13738 -172431,CC(=O)N1c2ccccc2CCc2ccc([N+](=O)[O-])cc21,0,0.5322181,2700 -172432,CCCCOc1ccc(C(=O)NCCc2ccccc2)cc1,0,0.33951238,7895 -172438,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC,0,0.5808597,1956 -172444,COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC,0,0.40128362,5691 -172445,O=C(NC1=NCCS1)c1ccccc1Cl,0,0.2996025,9864 -172449,CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1,0,0.11405157,22383 -172465,COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.21147774,15558 -172467,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,0,0.34172022,7806 -172473,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.16174439,19398 -172483,CC(=O)c1cn(Cc2ccccc2F)c2ccccc12,0,0.32562506,8520 -172496,CCOc1ccc(CNS(=O)(=O)c2cccs2)cc1OCC,0,0.30935264,9324 -172499,Cc1nc2ccc(C(=O)Nc3ccccc3Cl)cc2s1,0,0.35826197,7152 -172502,COc1cc(Br)c(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC,0,0.8212504,222 -172559,C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.19205622,17110 -172560,C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1,0,0.18264067,17831 -172570,O=C(O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1,0,0.10495669,22778 -172575,C=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.14592342,20492 -172578,C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.18264067,17832 -172581,O=C(O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.08936966,23363 -172588,C#Cc1ccc([C@@H]2C=C(C(=O)NC3CC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2504442,12761 -172620,C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1,0,0.117347844,22217 -172627,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](C)[C@H]1CCCO,0,0.22681843,14461 -172634,CC(C)(C)[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCCCCO)C1,0,0.14350389,20658 -172635,O=C(NCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.208927,15760 -172643,COC(C/C=C/C(=O)[C@@H](C)OCc1ccccc1)OC,0,0.36482906,6909 -172654,O=C1CSC(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1,0,0.21044236,15634 -172676,C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S,0,0.42079604,5126 -172697,CCOc1ccc(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1,0,0.3508187,7432 -172702,CC1CCN(CC(O)COc2ccc(OCC(O)CN3CCC(C)CC3)cc2)CC1,0,0.11687498,22237 -172712,O=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.24445316,13191 -172747,Cc1c(Cl)cccc1NC(=O)Cc1cccs1,0,0.2905567,10357 -172753,COc1cccc(C(=O)Nn2cnnc2)c1OC,0,0.23414809,13898 -172754,Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.27575237,11219 -172762,O=C(Nc1ccc(O)cc1)N1CCOCC1,0,0.1691797,18820 -172776,CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1,0,0.5412899,2543 -172780,O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.095635585,23146 -172782,CC(C)N(C(=O)Cn1c(=O)oc2ccccc21)c1ccccc1,0,0.1704935,18720 -172793,COCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.16685799,19001 -172795,COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1,0,0.20976013,15703 -172798,O=C(NCCc1c[nH]c2ccccc12)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.26383644,11929 -172801,CCCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O,0,0.5826089,1934 -172802,CCOC(=O)c1cnc2c(CC)cccc2c1NCCN1CCOCC1,0,0.27020898,11555 -172814,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.25920677,12210 -172824,COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,0,0.2044722,16087 -172837,Cc1nc2ccccc2n1CCOc1ccc(F)cc1,0,0.2546795,12477 -172838,CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2C1,0,0.11966774,22082 -172850,Cc1ccc(NC(=O)c2c([N+](=O)[O-])cnn2C)cc1C,0,0.41327503,5331 -172856,CCC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,0,0.20942204,15726 -172861,COc1ccccc1-c1coc2c(CN3CCCCC3C)c(O)ccc2c1=O,0,0.4529135,4330 -172868,CCCCCn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2ccccc21,0,0.443187,4550 -172874,Cc1c(C(=O)NC2CCCCC2)oc2ccccc12,0,0.27157924,11466 -172875,Cc1cc(C)cc(N(C(C)C(=O)N2CCCC2)S(C)(=O)=O)c1,0,0.19496837,16864 -172877,CC(=O)c1ccc(CC2SC(N)=NC2=O)cc1,0,0.21257883,15478 -172899,CCC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,0,0.19520898,16846 -172902,COCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)c1ccccc1C,0,0.3839267,6242 -172903,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2cc(C)cc(C)c2)CC1,0,0.29498422,10112 -172924,C=CCn1c(COc2ccccc2)nc2ccccc21,0,0.27895197,11029 -172930,O=S(=O)(c1ccc(Cl)cc1)n1cnc2ccccc21,0,0.45356604,4321 -172949,CCSc1ccccc1-c1nc(-c2ccncc2)no1,0,0.15510745,19866 -172961,CC1=C(C(=O)OCc2ccccc2)C(c2cccc(F)c2)NC(=O)N1,0,0.29194623,10288 -172982,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1,0,0.18997002,17273 -173007,Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(C)c1,0,0.53426266,2660 -173024,CCOCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1762152,18324 -173031,COCCCNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21,0,0.072650485,23839 -173042,O=C(NCc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.32166183,8692 -173044,CCC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,0,0.30118862,9774 -173073,COc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1,0,0.36552936,6889 -173086,COc1ccc(CNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1,0,0.38451284,6222 -173096,Cn1c(=O)c2sccc2n(Cc2ccc(Br)cc2)c1=O,0,0.33127034,8263 -173101,NC(=O)C1CCN(C(=O)CCSCc2ccccc2)CC1,0,0.11466684,22347 -173102,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,0,0.28544858,10644 -173110,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.13238604,21344 -173139,Cc1ccc(OCCn2nnc3ccccc32)cc1C,0,0.36230832,7005 -173161,O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl,0,0.313214,9147 -173179,C=C(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17511277,18401 -173182,COc1cc(S(=O)(=O)Nc2cccnc2)ccc1Cl,0,0.28208172,10837 -173189,O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1,0,0.16762555,18942 -173207,COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.27910012,11013 -173219,COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1,0,0.69512755,832 -173224,Cc1cc(C)cc(C(=O)Nc2cccnc2Cl)c1,0,0.4613158,4132 -173233,COc1ccccc1OCCn1cc(C(=O)C(C)C)c2ccccc21,0,0.3627633,6976 -173238,COC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,0,0.124700636,21801 -173239,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OC)C2,0,0.23548199,13802 -173240,CC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,0,0.27449632,11286 -173271,N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O,0,0.6772082,967 -173296,CCCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,0,0.25251684,12613 -173307,CC(Cc1nnc(N)s1)c1ccccc1,0,0.19661342,16741 -173308,Cc1nnc2c(N3CCN(CCO)CC3)nc3ccccc3n12,0,0.27417156,11302 -173312,CCOC(=O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1,0,0.30947152,9321 -173323,CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O,0,0.16761234,18943 -173325,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.6904071,871 -173332,CC(=O)NCCc1c(C)n(Cc2ccccc2)c2ccccc12,0,0.4322205,4831 -173333,CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.49153528,3485 -173335,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCN(C)C,0,0.6174683,1533 -173341,COc1ccccc1NC(=O)c1ccc2c(c1)OCO2,0,0.35689,7197 -173351,COc1ccccc1N1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.22791167,14373 -173357,CCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O,0,0.14602116,20486 -173368,COc1ccc(C(=O)Nc2cccc3ccccc23)cc1,0,0.5573001,2281 -173372,COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.32026556,8746 -173379,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1,0,0.42150235,5101 -173382,CC(c1ccccc1)n1cnc2ccccc2c1=O,0,0.38025314,6359 -173417,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1,0,0.22862521,14316 -173425,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,0,0.62185967,1471 -173428,CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC,0,0.37175745,6665 -173429,C=CCNc1nc(Nc2cc(Cl)ccc2OC)nc(OC)n1,0,0.5301631,2741 -173430,CCOCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.35766885,7168 -173441,COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1,0,0.5201165,2925 -173447,COc1ccc(-c2nc3ccccc3o2)cc1OC,0,0.45966703,4183 -173468,O=C1CSC(=Nc2cccc(Cl)c2Cl)N1,0,0.46493334,4066 -173469,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,0,0.26918527,11611 -173485,Cc1ccc(-c2nc(NCCCO)c3ccccc3n2)cc1,0,0.42627004,4983 -173507,COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC,0,0.22906746,14278 -173513,O=Cc1ccccc1OCc1ccc2c(c1)OCO2,1,0.39043653,6030 -173514,CCCOc1ccc(CN(C)c2ncnc(N)n2)cc1,0,0.36660329,6866 -173519,Cc1nc(NCCc2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.39042473,6032 -173528,O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.20759992,15848 -173534,COc1ccccc1NC(=O)c1ccc2nc(C)sc2c1,0,0.29890847,9907 -173545,Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1C,0,0.6525403,1174 -173546,CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1,0,0.13960634,20882 -173559,O=C(Nc1ccccc1F)C(=O)Nc1cccc2ccccc12,0,0.47116566,3903 -173567,Cc1c(NS(=O)(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.30492634,9556 -173595,COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(OC)cc1,0,0.091109246,23313 -173596,CS(=O)(=O)Nc1nnc(CCc2ccccc2)s1,0,0.15920953,19589 -173599,C=CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1,0,0.51931125,2935 -173601,Cc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1,0,0.5001918,3319 -173610,CCCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1,0,0.28578418,10623 -173649,N#Cc1ccc(CSc2ncccn2)cc1,0,0.25633806,12389 -173662,CCc1cccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)c1,0,0.118173085,22169 -173674,Cc1ccc2nc(N3CCN(C(=O)c4ccccc4F)CC3)c(C#N)cc2c1,0,0.5505123,2400 -173678,COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.42289945,5072 -173693,COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1F,0,0.53129107,2721 -173698,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.24936934,12843 -173708,CN(C)c1ccc(C2N(C)C(=O)c3ccccc3N2C)cc1,0,0.4898773,3515 -173733,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1cccc(C)c1,0,0.17704788,18262 -173748,CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.26773015,11687 -173749,COc1cc(NC(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccccc1,0,0.48390684,3629 -173762,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.12951533,21501 -173772,Cc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0,0.27738562,11122 -173778,O=C(CCCl)N1c2ccccc2C=Cc2ccccc21,0,0.6166363,1537 -173796,O=C1CC(=O)N(c2ccc(Cl)cc2)C(=O)N1,0,0.40562654,5552 -173799,Cc1ccc(NC(=O)CSc2nncn2N)cc1C,0,0.12428307,21826 -173803,Cc1cc(C)c2nc(N3CCOCC3)c(C#N)cc2c1,0,0.5990931,1745 -173805,C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1cccc(O)c1,0,0.44830564,4442 -173823,CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.35214916,7385 -173833,O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1,0,0.42379773,5044 -173852,CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.4567183,4243 -173856,O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)NCCc1ccccc1,0,0.27533925,11246 -173862,NNC(=O)CNC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1,0,0.4242092,5033 -173871,CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21,0,0.4384766,4658 -173891,Cc1c(C(c2cc(O)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.25542575,12436 -173899,O=C1N(CCCl)c2ccc(Br)cc2C12OCCO2,0,0.47377163,3839 -173906,CCCCCc1ccc(C2=NNC(=O)CC2)cc1,0,0.39570022,5856 -173907,Cc1ccccc1-c1nc2ccccc2c(=O)n1C,0,0.56339866,2189 -173916,CCN(CC)CCC#CC1(O)c2ccccc2-c2ccccc21,0,0.44037277,4614 -173919,COc1cc2ccccc2cc1C(=O)Nc1ccc(O)cc1,0,0.6208975,1483 -173932,COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1,0,0.37159637,6674 -173936,CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,0,0.4099151,5437 -173977,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccc(F)c4)C3)n2)cc1,0,0.16893801,18846 -174003,Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Br,0,0.29988757,9844 -174016,CCCn1c(COc2ccc(C(=O)O)cc2)nc2ccccc21,0,0.21251711,15483 -174022,NS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1,0,0.4766962,3781 -174027,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(N)=O)cc1,0,0.503926,3254 -174033,COc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1,0,0.19697796,16717 -174034,O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)o1,0,0.3294376,8345 -174039,CC1(C)Nc2ccccc2C(=O)N1c1ccccc1,0,0.30324993,9639 -174046,Cc1ccnc(NCc2ccccc2O)c1,0,0.3492435,7497 -174060,Cc1cccc(OCC2Cn3c(nc4c3c(=O)[nH]c(=O)n4C)O2)c1,0,0.15515518,19860 -174095,CCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1,0,0.17634185,18311 -174098,Cc1ccc2nc(C)cc(N/N=C/c3cccc(O)c3)c2c1,0,0.8362293,177 -174133,COc1cc(CNC(=O)c2cnccn2)cc(OC)c1,0,0.2781624,11075 -174143,CCN1C(=O)CSC1=Nc1ccc(OC)cc1,0,0.3170255,8950 -174145,COc1cc(-c2nc3sc(C)c(C)c3c(=O)o2)cc(OC)c1OC,0,0.45160073,4365 -174158,COc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1,0,0.18390305,17733 -174168,O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(O)cc1,0,0.80174106,283 -174173,Cc1ccc(C(=O)N2CCCc3ccccc32)c(F)c1F,0,0.43493897,4751 -174176,Cn1c(=O)c2c(nc3n2CC(COc2ccccc2)O3)n(C)c1=O,0,0.09894529,23011 -174177,COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1,0,0.3527294,7351 -174187,COc1cccc2c(=O)c(C(=O)NCCc3ccccc3)c[nH]c12,0,0.36979634,6744 -174194,COc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)cc1,0,0.34007373,7872 -174203,CCOc1ccc(N(CC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1,1,0.37959468,6381 -174205,COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1,0,0.17668128,18290 -174211,COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1OCC(=O)O,0,0.44917002,4419 -174212,CCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.25767246,12322 -174224,Cc1cccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c1O,0,0.30835298,9372 -174231,O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.12564467,21750 -174237,Cc1cccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1,0,0.29704547,10011 -174242,COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)CC1,0,0.4613133,4133 -174253,CC1=C([N+](=O)[O-])C(c2ccc(Cl)cc2)NC(=O)N1,0,0.40060616,5721 -174257,COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1OC,0,0.46544808,4051 -174265,O=C(c1ccc(Cl)cc1)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.30396315,9610 -174275,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.44269976,4562 -174277,O=C(Nc1cccc(Cl)c1)N1CCOCC1,0,0.14321443,20674 -174293,COc1ccc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc1,0,0.46061233,4154 -174311,CCc1nc(SCc2ccc(OC)cc2)n[nH]1,0,0.38477376,6212 -174319,O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O,0,0.5510299,2387 -174321,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19401869,16935 -174324,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br,0,0.1609332,19462 -174326,O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1,0,0.32458428,8566 -174341,COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC,0,0.29469055,10128 -174343,C=CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.24051975,13477 -174346,CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.2435684,13254 -174367,COc1ccc(N=C2NC(=O)C(CO)(CO)S2)cc1,0,0.3200857,8758 -174372,Cc1ccc(Cl)cc1NC(=O)COc1ccccc1,0,0.34474504,7692 -174415,CCn1c(CNC(=O)c2ccccc2F)cc2cc(C)ccc21,0,0.40091103,5706 -174425,O=C(CN1CCCCCC1)Nc1ccccc1Cl,0,0.16627684,19053 -174428,CCCNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.3660975,6877 -174430,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1,0,0.32738805,8436 -174431,Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C,1,0.73554635,604 -174438,CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.1266404,21681 -174443,Cc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccccc1Cl,0,0.4314169,4862 -174453,Cc1ccc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,0,0.3660043,6880 -174456,CCOC(=O)c1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1,0,0.26098832,12085 -174462,CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1,0,0.49784094,3368 -174496,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.33272305,8198 -174498,Cc1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C(C)O2,0,0.2215528,14852 -174499,COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)c1,0,0.17694798,18268 -174501,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3)sc2c1,0,0.50491834,3233 -174511,CCOCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.19228147,17086 -174533,COc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1,0,0.15709928,19727 -174536,Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccco2)c1,0,0.11335631,22406 -174539,Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C,0,0.27761233,11107 -174551,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1cccc(Cl)c1,0,0.41194552,5364 -174563,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.15577683,19821 -174567,COC(=O)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.28975263,10395 -174579,CCN1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.17346048,18519 -174599,COC(=O)C1(C)NC(c2ccccc2OC)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.3412162,7825 -174604,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.4072709,5505 -174615,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1,0,0.25115198,12712 -174640,CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.13972077,20872 -174645,Nc1ccc(Nc2nc3ccccc3[nH]2)cc1,0,0.70030355,794 -174652,CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.3605272,7093 -174661,CC(O)c1nc2ccccc2n1C(C)c1ccccc1,0,0.36927223,6758 -174670,COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC,0,0.4356338,4737 -174683,COc1ccc(C(=O)NN=C2CCCC2)cc1,0,0.3243319,8576 -174700,COc1cc(-c2nc3ccccn3c2N)ccc1O,0,0.52983266,2748 -174723,COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O,0,0.16635896,19048 -174731,CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1(C)C,0,0.26867944,11630 -174738,CCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,1,0.27042475,11541 -174742,CC1(C)CC(NC(=O)c2ccccc2)CC(C)(C)N1,0,0.28819838,10475 -174752,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)cc(Cl)c1OC,0,0.40159687,5686 -174755,COc1cc(OC)cc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.23812039,13641 -174760,C=CCN1C(=O)CSC1=Nc1ccc(C(=O)O)cc1,0,0.19690283,16720 -174761,CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.4836072,3638 -174778,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC,0,0.18355663,17760 -174787,CC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1,0,0.29159984,10308 -174793,CCCn1c(=O)c(C(=O)Nc2cccc(C)c2)c(O)c2ccccc21,0,0.40344542,5626 -174808,CCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.2465641,13046 -174817,CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl,0,0.8010384,287 -174820,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cc(Cl)ccc1O,0,0.5319649,2706 -174824,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(Cl)ccc1Cl,0,0.15033375,20200 -174833,COc1ccc2c(=O)c(C(=O)NCc3ccccc3)c[nH]c2c1,0,0.35591766,7228 -174842,COc1ccccc1C1NC(=O)c2ccccc2O1,0,0.40027675,5734 -174844,COP(=O)(OC)C(Nc1ccccc1)c1ccccc1,0,0.38084242,6332 -174856,CCOc1ccc(OCCn2c(=S)[nH]c3ccccc32)cc1,0,0.2858399,10616 -174860,COc1ccccc1NC(=O)N1CCCC1C(=O)NCCc1ccccc1,0,0.12106389,22008 -174867,CCCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O,0,0.2111083,15586 -174874,O=C(NCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.11499849,22326 -174886,O=C1NC2(CCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.2683203,11651 -174894,CCOc1ccc2[nH]c3nc(SCC(=O)OC(C)C)nnc3c2c1,0,0.23778279,13659 -174903,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3C)ccc2n1C,0,0.34075913,7847 -174929,CC1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.2554226,12437 -174936,CC1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.20468666,16072 -174947,CC(=O)OC(C(=O)Nc1nccs1)c1ccccc1,0,0.28281882,10795 -174948,COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1,0,0.6425567,1262 -174956,Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Cl,0,0.14532557,20528 -174970,CC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.3285663,8381 -174973,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cc(Cl)ccc1Cl,0,0.19839197,16597 -175004,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.45699486,4230 -175010,Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.17205866,18619 -175024,Cc1ccccc1NC(=O)CCN1CCN(C)CC1,0,0.13320728,21301 -175035,COc1cc(OC)cc(C(=O)NC2CCN(CCCOc3ccccc3)CC2)c1,0,0.3218797,8685 -175052,COc1cc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)cc(OC)c1OC,0,0.79998416,292 -175055,COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O,0,0.46741286,3993 -175061,COC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.30973485,9308 -175073,Cc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-],0,0.5533098,2350 -175075,COC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1,0,0.2896108,10406 -175080,CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F,0,0.15211616,20073 -175081,Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.29980302,9849 -175087,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1ccccc1,0,0.09288356,23245 -175091,COc1ccc(OC)c(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1,1,0.7534074,498 -175098,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.27085766,11518 -175116,Cc1ccccc1NC(=S)N1CCN(c2ccccc2C)CC1,0,0.102482855,22881 -175131,CCOc1ccccc1NC(=O)C(C)SCc1ccccc1,0,0.25956964,12173 -175134,O=C(Nc1ccccc1)C1COc2ccccc2O1,0,0.24226423,13351 -175141,Cc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1,0,0.31846836,8857 -175153,O=C1NC(=Nc2ccccc2)SC1(CO)CO,0,0.2928743,10233 -175159,O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1,0,0.55342907,2347 -175173,Cc1cc2c(cc1C)C(c1ccccc1OC(C)C)CC(=O)N2,1,0.69087183,867 -175177,CCN(C(=O)C1CCCO1)c1ccccc1,0,0.26066446,12106 -175180,O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.37655386,6498 -175183,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1Cl,0,0.12640493,21703 -175184,O=C(Cc1cccs1)Nc1ccc(F)cc1F,0,0.23592299,13772 -175187,CC(O)c1nc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1,0,0.47924617,3728 -175188,Cc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.52144253,2898 -175189,C/C(Cl)=C/Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2641784,11897 -175215,CN(C)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.3101887,9289 -175216,COc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1,0,0.32381305,8596 -175227,COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c(OC)c1,0,0.18069284,17962 -175235,CCCNC(=S)N1CCC(NC(=O)c2ccc(OC)cc2)CC1,0,0.26594517,11794 -175243,CC(=O)Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.6363123,1325 -175248,CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1,0,0.62813085,1405 -175255,CCOc1cc(C(=O)NCc2ccco2)cc(OCC)c1OCC,0,0.32869828,8376 -175256,COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1,0,0.8460491,151 -175259,Cc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1C,0,0.30023474,9820 -175269,OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1,0,0.35480243,7275 -175297,O=C(O)CSc1nnc(COc2ccc(Br)cc2)n1-c1ccccc1,0,0.107421175,22677 -175299,Cc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-],0,0.6141581,1558 -175307,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc(Cl)c1O,0,0.30876783,9354 -175308,COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1,0,0.5308033,2727 -175309,COc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC,0,0.16531384,19123 -175310,O=[N+]([O-])c1ccc(CSC2=NCCS2)cc1,0,0.17673303,18286 -175341,CC1=C(C(=O)OCc2ccccc2)C(c2cccc(Br)c2)NC(=O)N1,0,0.32620782,8496 -175354,CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,0,0.3834438,6259 -175360,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.34708464,7587 -175408,Cc1ccc2nc(-c3ccccc3)oc(=O)c2c1,0,0.50521797,3226 -175416,Cc1cccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.46018827,4165 -175427,Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3Br)sc2n1,1,0.8246139,214 -175437,Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3F)sc2n1,0,0.7919836,328 -175443,O=C(Nc1cccc(NC(=O)c2ccco2)n1)c1ccco1,0,0.35201514,7390 -175471,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1,0,0.20662813,15920 -175478,COc1ccc(Cl)cc1NC(=O)c1cnccn1,0,0.273825,11321 -175516,COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O,0,0.63226795,1355 -175523,CC(=O)c1cccc(NC(=O)c2cnccn2)c1,0,0.25729522,12339 -175560,O=C(O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.16254392,19340 -175567,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)cc2)cc1,0,0.28339568,10761 -175573,CC(=O)N1c2ccc(C)cc2C(c2ccccc2)CC1C,0,0.3293677,8350 -175603,CCc1ccccc1NC(=O)C(Cc1ccccc1)c1nn[nH]n1,0,0.23471256,13859 -175604,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnc(C)cn2)cc1,0,0.23614326,13763 -175647,O=C(NCc1ccccc1)c1cc2ccccc2oc1=O,0,0.29557738,10082 -175651,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)cc1,0,0.19756486,16665 -175670,CCCNC(=S)N1CCC(NC(=O)c2cccc(C)c2)CC1,0,0.23150836,14099 -175683,Cc1ccc(OCC(=O)Oc2c(C)cccc2C)cc1,0,0.43909132,4642 -175691,COC(=O)C1=Cc2cc(OC)cc([N+](=O)[O-])c2OC1N1CCOCC1,0,0.4321446,4837 -175700,O=C1CN(C(=O)c2cccc([N+](=O)[O-])c2)CC(=O)N1,0,0.20609725,15967 -175706,COc1ccc(N2CCN(C(=S)Nc3ccccc3OC)CC2)cc1,0,0.14334774,20668 -175708,COc1ccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.20011587,16470 -175714,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1,0,0.1246247,21804 -175720,COc1ccc(Nc2nc(N3CCN(S(C)(=O)=O)CC3)nc3ccccc23)c(OC)c1,0,0.3355296,8071 -175722,COc1cc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)ccc1O,0,0.4071377,5506 -175723,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.16534251,19120 -175736,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1,0,0.41693553,5228 -175740,O=C(O)CCCC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.1458973,20495 -175759,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1,0,0.18235631,17853 -175772,COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccccc2c1=O,0,0.1563109,19783 -175782,O=C(NCCO)N1c2ccccc2Sc2ccccc21,0,0.28273818,10799 -175795,Cc1nc2c(nnn2Cc2c(Cl)cccc2Cl)c(=O)[nH]1,0,0.21295495,15454 -175798,CCOc1ccc(NC(=O)CSc2nnc(C)n2CC)cc1,0,0.11730098,22220 -175802,CC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0,0.1698611,18765 -175804,Cc1ccccc1NC(=O)Nc1ccccn1,0,0.19430684,16913 -175809,COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.29928207,9884 -175821,Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O,0,0.31054154,9271 -175830,Fc1ccc(-c2cn3ccccc3n2)cc1,0,0.2953158,10096 -175841,Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.30141997,9762 -175846,COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.4557836,4268 -175850,COc1cccc(OC)c1C(=O)N1CCN(Cc2cccnc2)CC1,0,0.16572529,19091 -175855,CCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21,0,0.43138343,4863 -175856,CCCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.28634763,10585 -175864,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)c1,0,0.16579889,19084 -175865,COc1ccc(Cl)cc1Nc1nc(C)nc2c1nnn2Cc1ccccc1,0,0.3943019,5916 -175870,CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1,0,0.37877297,6405 -175874,CC1(C)CC(=O)C=C(Nc2ccccc2N)C1,0,0.28410766,10717 -175876,Cc1ccc(C)c(Nc2cc(C)nc3ncnn23)c1,0,0.43235096,4825 -175901,CCOc1cc(NC(=O)Nc2ccc(F)cc2)c(OCC)cc1NC(=O)CC,0,0.23806265,13644 -175902,CCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.13757938,21015 -175905,CCOc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.2324703,14023 -175913,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.11056741,22544 -175928,Nn1c(Cc2ccccc2)nc2cc(Cl)ccc2c1=O,0,0.46887034,3949 -175931,O=[N+]([O-])c1ccc2c(c1)nc(CO)n2Cc1ccccc1,0,0.5019868,3286 -175932,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1O,0,0.29432216,10149 -175936,O=C(Nc1ccccc1)C(Cl)C(=O)c1ccccc1,0,0.304851,9558 -175950,O=S(=O)(Nc1cccnc1)c1ccc(F)cc1,0,0.20393974,16137 -175971,CN(C)c1cc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.41126797,5385 -175972,COC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1,0,0.12574206,21743 -175981,COc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C,0,0.59875363,1750 -175989,C/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.30722573,9430 -176008,Cc1cc(-c2ccc(Cl)cc2)n2nc(C)cc2n1,0,0.57742095,1993 -176016,CC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0,0.234464,13873 -176018,OC(COc1ccc(Br)cc1)CN1CCN(c2ccccc2)CC1,0,0.20001575,16486 -176021,CCN(CC)C(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.2930784,10218 -176030,COc1ccc(CCNC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)cc1OC,0,0.11940001,22100 -176033,COc1ccc(CN2C3CCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1,0,0.4663088,4033 -176050,CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)S2)cc1,0,0.55063844,2398 -176055,CC(=O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.3194481,8797 -176061,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(C)cc1,0,0.46995118,3930 -176062,O=C1C(=O)N(CCCO)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1,0,0.22123621,14879 -176063,COc1ccc(OC)c(C2C(C(C)=O)=C(C)Nc3ncnn32)c1,0,0.39572763,5855 -176070,COC(=O)C1=C(C)N(C)C(=O)NC1c1c(O)ccc2ccccc12,0,0.36408305,6931 -176073,O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,0,0.432759,4812 -176082,NC(=O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.4986466,3350 -176104,O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1,0,0.6141346,1560 -176105,Cc1ccc(CNCc2ccc3c(c2)OCO3)cc1,0,0.3810241,6325 -176117,O=C(CNC1CCCCC1)Nc1cccc(C(F)(F)F)c1,0,0.115922354,22280 -176129,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.20671111,15917 -176133,COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O,0,0.5656837,2156 -176158,CC(=O)c1ccc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)cc1,0,0.80232334,281 -176164,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CCCc1ccccc1,0,0.28217867,10829 -176177,COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.2827544,10798 -176181,Cc1ccc2nc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)cc(C)c2c1,0,0.48276624,3653 -176208,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(F)cc1,0,0.16766411,18936 -176218,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C,0,0.20492513,16053 -176219,O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.11396769,22385 -176226,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1,0,0.19167523,17145 -176228,COc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(OC)c1,0,0.47904387,3730 -176232,O=c1[nH]c(/C=C\c2cccc(C(F)(F)F)c2)nc(O)c1[N+](=O)[O-],0,0.7051237,759 -176247,Cc1cc(C(=O)Nc2ccccc2Cl)c2ccccc2n1,0,0.61895454,1508 -176251,CC(=O)N1c2ccccc2Sc2ccccc21,0,0.4031969,5634 -176253,C=CCNc1nc(Cl)nc(Nc2cc(Cl)ccc2OC)n1,0,0.5923725,1810 -176271,COc1cc2[nH]c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c2cc1OC,0,0.39979115,5744 -176275,O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(O)cc1O,0,0.60399055,1683 -176277,NC1=NC(=O)/C(=C/c2ccc(Br)cc2)S1,0,0.583645,1920 -176299,COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1Br,0,0.29448485,10137 -176302,CCn1cc(C(=O)NCCc2ccccc2C)c(=O)c2ccc(C)nc21,0,0.37796262,6441 -176305,COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1,0,0.35866752,7141 -176324,Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.46771777,3987 -176348,CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-],0,0.36218497,7012 -176378,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1,0,0.2838537,10729 -176391,O=C(O)c1ccc(Cl)c(NCc2ccncc2)c1,0,0.14832819,20343 -176410,COc1ccccc1NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O,0,0.17528158,18389 -176412,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1,0,0.4947272,3423 -176416,Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)cc1C,0,0.31569037,9024 -176435,Cc1nc(Nc2ccc(Br)cc2Br)c([N+](=O)[O-])c(=O)[nH]1,0,0.38115442,6320 -176466,CNCC(O)c1cc(F)c(OCc2ccccc2)c(OCc2ccccc2)c1F,0,0.7421851,565 -176472,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.3203138,8742 -176482,OCCNc1nc(Nc2ccccc2C(F)(F)F)nc(N2CCCC2)n1,0,0.5058405,3216 -176486,COc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1,0,0.4828524,3652 -176528,COc1cc(F)c(C(=O)NC(C)(C)CO)cc1OC,0,0.3426148,7772 -176532,COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.43836084,4663 -176542,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3)C(=O)N21,0,0.18272957,17823 -176546,COc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O,0,0.20264366,16249 -176555,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.15724693,19716 -176584,COc1cc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc(OC)c1,0,0.38821876,6113 -176588,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O,0,0.12488084,21792 -176611,CNCC(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F,0,0.7345534,609 -176615,Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1,0,0.32345018,8613 -176633,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.3288869,8370 -176636,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.14987062,20229 -176648,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.2320323,14053 -176651,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.20473114,16066 -176666,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.33467844,8117 -176694,C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC,0,0.2083771,15792 -176707,Oc1ccccc1C1=NN(c2ccccc2)C(c2ccccc2)C1,1,0.88222575,81 -176709,COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCCc4ccccc4)[C@H]3C2=O)cc1OC,0,0.18186432,17893 -176711,CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,1,0.8104705,254 -176752,COc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC,0,0.5463083,2480 -176768,COCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.27040824,11543 -176769,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1,0,0.11063416,22539 -176806,Cc1ccc(C(=O)c2coc3ccc(O)cc23)cc1,0,0.6162985,1539 -176809,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O,0,0.06686101,23936 -176811,COc1ccc(CNC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1,0,0.20217285,16288 -176812,CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.45225245,4351 -176820,COc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1,0,0.7120569,719 -176850,C/C(=N/N=C/c1ccccc1O)c1ccccc1O,0,0.81447554,240 -176861,CCC(=O)N1CCc2nc(-c3ccccc3)sc2C1,0,0.2855535,10638 -176864,CCC(=O)Nc1cccc(C2=NN(c3ccccc3)C(c3ccc(OC)cc3)C2)c1,1,0.71977496,680 -176869,C[C@@H]([C@H](O)c1ccccc1)N(C)C(=S)Nc1ccccc1,0,0.37871274,6409 -176872,CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.25817764,12290 -176887,CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)cc(F)c2S1(=O)=O,0,0.23426625,13893 -176894,CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.15815647,19654 -176901,O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1F,0,0.20409541,16116 -176904,O=C(Cc1ccc(Cl)cc1)NCCc1cnc[nH]1,0,0.20366023,16160 -176953,CN(C)c1ccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1,0,0.15607896,19798 -176961,CC(=O)N(/N=C1/C(=O)Nc2ccccc21)c1ccccc1,0,0.4497633,4409 -176974,C#CC1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@@]21C,0,0.15540984,19848 -177001,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1Cc1ccccc1OC,0,0.32790583,8413 -177018,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CC4)CC(=O)N23)c1,0,0.2807555,10924 -177020,OCCN1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1,1,0.6213484,1478 -177040,COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C,1,0.77930653,370 -177080,CC1=CC(C)[C@@H]2COC(c3ccc(O)cc3)[C@H]1C2C,0,0.19007313,17261 -177081,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,0,0.3066595,9461 -177085,CCCCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.13435471,21225 -177088,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)O,0,0.14900985,20300 -177095,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1,0,0.4180995,5196 -177132,C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.26326814,11960 -177143,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1,0,0.16256583,19338 -177146,CCC(C)NC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3,1,0.404819,5581 -177150,C=C1CCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c2ccccc21,0,0.20425901,16109 -177152,Cc1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O,0,0.19170317,17140 -177155,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(C)cc3cc12,1,0.8130134,244 -177177,Oc1ccc(Br)cc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.47702387,3774 -177178,CCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,0,0.24988918,12808 -177187,O=c1cc(CN2CCOCC2)c2cc(O)ccc2o1,0,0.33455002,8120 -177197,COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1OCC(=O)O,0,0.4155714,5262 -177223,CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.2158764,15224 -177228,COc1ccc(CNC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)[C@@H]32)cc1,0,0.2582165,12287 -177249,O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1,0,0.17452663,18448 -177259,CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)cc(F)c2S1(=O)=O,0,0.23435846,13883 -177262,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C,0,0.18201686,17882 -177308,COc1cc(-c2c(C(C)=O)c(C)nc3c2C(=O)c2ccccc2-3)cc(OC)c1OC,0,0.81640756,233 -177316,CCC1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12,0,0.356474,7213 -177324,CCCCCCCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.26740968,11707 -177333,COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc(OC)c1OC,0,0.3192311,8812 -177340,CC(C)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.1269673,21665 -177351,C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21,0,0.5003875,3309 -177357,N#CCCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.4501643,4398 -177376,CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12,0,0.15940706,19575 -177387,COc1cccc(C(O)c2nccn2Cc2ccccc2)c1OC,0,0.5271367,2794 -177391,COc1ccc(C(=O)NCCCCCCNC(=O)c2ccc(OC)cc2)cc1,0,0.21645476,15182 -177392,Cc1ccc(-c2[nH]ncc2C(=O)c2ccccc2C)c(O)c1,0,0.6709298,1011 -177401,CCn1c(C)nnc1SCC(=O)Nc1cccc(Cl)c1,1,0.118501626,22146 -177412,CC(=O)c1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1,0,0.2460525,13093 -177419,CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,0,0.31955862,8791 -177420,CCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1,0,0.6664205,1049 -177423,Cc1cccc(C(=O)Nc2ccc3c(c2)ncn3C)c1,0,0.4383792,4662 -177462,COc1ccc(OC)c(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1,0,0.5442374,2508 -177464,Nc1nc(-c2ccccc2)c(-c2ccccc2)n1N,0,0.5720152,2060 -177466,C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.34735298,7577 -177485,O=C(CC(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.39385208,5925 -177488,COc1ccc(C(=O)c2cn[nH]c2-c2cc(C)ccc2O)cc1,0,0.6921867,857 -177500,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.17360559,18508 -177519,O=[N+]([O-])c1ccc(P(=O)(Cc2ccccc2)c2ccccc2O)cc1,0,0.3136619,9117 -177521,Cc1cc(NN)nc(Cc2ccccc2)n1,0,0.36937526,6754 -177549,Cc1ccc(NC(=O)C(CC(=O)O)C2CCCO2)c(C)c1,0,0.038668044,24149 -177557,COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.65660405,1135 -177569,O=C(NCCc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12916848,21528 -177577,COc1ccc(N2CCN(CC(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.19918373,16546 -177597,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1,0,0.4348187,4754 -177598,CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.25119978,12709 -177604,CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.2739404,11315 -177609,CC(=O)[C@@]1(O)[C@H](C)CC2C3CC=C4CC(OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C,0,0.6947679,836 -177620,CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1,0,0.25468892,12474 -177638,Cc1csc(N/N=C/c2c(F)cccc2Cl)n1,0,0.58789235,1863 -177646,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0,0.3993844,5752 -177653,CO/C(O)=C(\C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.44192067,4582 -177657,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccccc1,0,0.1524408,20050 -177691,COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1,0,0.5556765,2309 -177731,COc1ccccc1-n1cnc2sc(C)c(C)c2c1=O,0,0.60492635,1668 -177738,O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c(Cl)c1,0,0.8909657,74 -177751,CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1,0,0.42714489,4964 -177756,CCOC(=O)Cc1nnc(NCc2ccccc2)c2ccccc12,0,0.40278453,5649 -177767,Cc1ccccc1/C=N/N1C(=O)CSC1=S,0,0.48574865,3592 -177769,CC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1,0,0.35978663,7113 -177779,O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl,0,0.52042586,2919 -177787,COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C(=O)O,0,0.1425903,20721 -177798,CCCOc1ccccc1/C=N/Nc1ccnc(=O)[nH]1,0,0.6886191,890 -177806,COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccc(OC)c(OC)c1,0,0.4672217,4001 -177824,C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,0,0.63632506,1324 -177827,COc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2,0,0.5928696,1807 -177829,C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43CO)C1CCC2=O,0,0.2166679,15171 -177830,CCCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.18368551,17748 -177832,CCc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.2834765,10755 -177838,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1c(Cl)cccc1Cl,0,0.28899595,10433 -177845,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(Cl)c1,0,0.14414062,20607 -177846,CCOP(=O)(Oc1ccccc1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.5491395,2432 -177851,Oc1ccccc1Oc1ncc(Br)c(Cl)n1,0,0.3354558,8073 -177866,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,0,0.32939452,8349 -177889,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(C(C)C)cc1,0,0.33838946,7932 -177891,CC(C)(C)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.12894373,21539 -177919,O=C(NCCc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18419679,17711 -177924,Nc1nc(NCC(=O)O)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.15875588,19618 -177952,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2F)cc1,0,0.3486884,7520 -177955,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.29103756,10340 -177967,COc1cccc(NCc2cc(=O)oc3cc(C)c(O)cc23)c1,0,0.66005814,1105 -177969,CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1,0,0.44910723,4423 -177973,CCCCCN1CC(=O)N2C(C)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.19244403,17072 -177974,Cc1ccc(C(=O)/C=C/c2cc(Br)cc(Br)c2O)o1,0,0.82744837,201 -178001,COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.12842198,21583 -178006,CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.1972674,16692 -178021,COc1cc2c(cc1OC)C(C)N(C(=O)Cc1ccc(C(F)(F)F)cc1)CC2,0,0.42892903,4918 -178025,Cc1nn2c(N3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1,0,0.57895494,1979 -178045,C[C@]12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0,0.20267175,16246 -178053,Cc1cn(C2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O,0,0.3260198,8505 -178069,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCCC2)cc1,0,0.16053829,19484 -178076,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(C)C)n1,0,0.25828326,12283 -178112,Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.15099275,20156 -178122,NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.52935296,2757 -178126,O=[N+]([O-])c1ccc(-c2nnc3n2CCCCC3)cc1,0,0.11186806,22489 -178129,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1,0,0.12198143,21953 -178133,O=C(COC(=O)c1ccc(O)cc1)Nc1ccccc1,0,0.18037508,17991 -178172,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1,0,0.30562544,9518 -178176,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1,0,0.55044323,2402 -178180,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1,0,0.5784024,1983 -178185,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1,0,0.5492008,2428 -178189,CC(C)(CNC(=O)CO/N=C1/C=C2CCC3C(C(O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1)C(O)C(=O)O,0,0.22141922,14863 -178201,COc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.31831715,8871 -178210,CCCc1c(C(=O)N/N=C(/C)c2ccncc2)nnn1-c1nonc1N,0,0.41210195,5357 -178215,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,0,0.4009733,5704 -178234,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.15853044,19628 -178245,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@H]1c3ccccc3N(OOSc3ccccc3)[C@H]12,0,0.11665325,22249 -178253,O=C(CCc1nc(-c2ccccc2Cl)no1)NCCc1ccccc1,0,0.1203847,22052 -178256,Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)n2)cc1,0,0.711841,722 -178265,N#CC(C#N)=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.560877,2230 -178266,CC(C)(C)NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.15377454,19953 -178270,O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12,0,0.6066262,1653 -178283,CCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC,0,0.19444375,16902 -178287,COc1ccc(/C=N/n2nnnc2N)c(OC)c1,0,0.3437963,7731 -178290,CCOC(=O)COn1c(=O)c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc21,0,0.34849623,7529 -178294,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccc(F)cc2)c1=O)CCCC3,0,0.21382217,15390 -178311,COc1ccccc1/C=N/n1nnnc1N,0,0.3924923,5972 -178328,CCc1cc(-c2[nH]ncc2-c2ccc(OC)cc2)c(O)cc1O,0,0.72790986,645 -178349,O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1C=NCCN1CCNCC1,0,0.19344999,16990 -178358,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2cc(Br)c(O)cc12,0,0.5258162,2820 -178360,O=C1NCC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]12,0,0.422096,5089 -178361,COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1,0,0.35887036,7137 -178365,O=c1cc(Cl)c2ccccc2n1-c1ccccc1,0,0.5921094,1811 -178370,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.5279784,2776 -178375,CCOC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O,0,0.5603996,2238 -178376,COc1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.4203908,5138 -178387,CCOC(=O)CCCCCNC(=O)c1ccc(F)cc1F,0,0.18059687,17967 -178417,C=CCOn1c(=O)c(-c2ccc(F)cc2)[n+]([O-])c2ccccc21,0,0.3797496,6373 -178418,COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1c[nH]c2ccccc12,0,0.28766164,10509 -178422,COc1ccc(CC(=O)O/N=C(\N)c2ccccc2)cc1OC,0,0.25982454,12156 -178426,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)c(Cl)c1,0,0.5007408,3302 -178428,CC1CCCCN1CC(=O)c1c[nH]c2ccccc12,0,0.23778744,13658 -178430,COC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O,0,0.11634466,22265 -178447,CCOC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,0,0.21534802,15270 -178475,Cc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2O)n1,1,0.58656704,1881 -178490,COC(C[C@H]1O[C@H]1C(=O)[C@@H](C)OCc1ccccc1)OC,0,0.46423683,4079 -178500,C=CCOn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21,0,0.4657594,4042 -178512,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.7544932,490 -178524,O=C(CCCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.42388976,5040 -178532,CCCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.35124907,7418 -178537,CCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21,0,0.31350833,9129 -178539,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCCCOC)CC1,1,0.79093,332 -178579,COC(C[C@@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC,0,0.17781952,18194 -178611,COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCO)cc1,0,0.4937493,3443 -178620,CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3,0,0.15328538,19983 -178642,CCS(=O)(=O)N1CCc2nc(-c3ccccc3)sc2C1,0,0.29251227,10258 -178658,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2,0,0.68192905,936 -178660,O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccccc1Cl,0,0.15666504,19752 -178692,Cc1oc2cc3oc(=O)c(CC(=O)NCCC(=O)O)c(C)c3cc2c1C,0,0.18192731,17888 -178702,Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)O)cc1,0,0.27572092,11223 -178716,Cc1cccn2c(=O)c(C=C(C#N)C#N)c(N3CCN(c4ccccc4)CC3)nc12,0,0.5627961,2198 -178721,Nc1nc(Nc2ccccc2)nc(NC2CCCCC2)c1[N+](=O)[O-],1,0.5306025,2730 -178734,COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc(C(F)(F)F)c1)CC2,0,0.21244939,15489 -178749,COc1ccc(OC)c(NC(=O)C2CC(/C=C/c3ccccc3)=NO2)c1,0,0.70991474,731 -178771,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]3N(S(=O)(=O)c4ccc(F)cc4)c4ccccc4[C@]3(Br)C[C@@H]12,0,0.17312668,18547 -178782,CCOc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(OC)cc4)c2-3)cc1,0,0.67972517,951 -178783,COc1ccc(-c2noc3c2-c2nc(C(C)C)sc2CC3)cc1,0,0.5547413,2325 -178790,COc1cc(OC)c2c3c(c(C4CCCCC4)nc2c1)CCC3,0,0.5491522,2431 -178791,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)Cc1ccccc1,0,0.32762557,8426 -178809,CCN1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.27865425,11043 -178827,O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.23751892,13679 -178834,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.32650676,8480 -178835,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@]12C,0,0.31873602,8838 -178842,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C,0,0.35033655,7454 -178861,O=C(O)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,0,0.17122121,18676 -178875,COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.27094555,11507 -178878,COc1cc2[nH]c(C(=O)N3CCc4ccccc43)cc2c(OC)c1OC,0,0.7213292,672 -178881,COc1ccc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2c1,0,0.37870112,6410 -178934,O=C(Nc1ccccc1N1CCCCC1)c1cccc(Cl)c1,0,0.33264136,8202 -178953,COc1ccccc1-c1cnn2c(N3CCOCC3)cc(C)nc12,0,0.50232935,3281 -178975,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2)=NO1,0,0.2790798,11017 -178979,COc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccc(Cl)cc3)=NO4)c(NC(=O)c3ccccc3)c2)cc1,0,0.32743308,8433 -178983,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2F)=NO1,0,0.26183864,12047 -179005,COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCCC(C)C,0,0.19205989,17108 -179022,O=C1N[C@@H](Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1,0,0.36735058,6834 -179029,Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12,0,0.3965491,5825 -179033,COc1ccc(C2=NOC(C3(S(=O)(=O)c4ccccc4)CC(O)C3)C2)cc1,0,0.33743128,7977 -179041,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12,0,0.52066857,2913 -179055,C=CCOn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.4752499,3815 -179072,O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO,0,0.19089517,17207 -179080,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,0,0.31989968,8769 -179084,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.1673702,18961 -179089,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3ccccc3)CC2)cc1,0,0.29533505,10095 -179104,COc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1,0,0.60813504,1631 -179120,Cc1ccccc1-c1nc(C#N)c(N2CCC(C)CC2)o1,0,0.2202447,14942 -179125,COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC,1,0.77224594,407 -179126,COc1cc(-c2ccc3oc(-c4ccsc4)cc3c2)cc(OC)c1OC,0,0.72897106,637 -179143,CN(C)CCNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3,0,0.6891116,882 -179147,CCCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.21046086,15632 -179151,Cc1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1,0,0.5891288,1854 -179176,COc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)c(OC)c1,0,0.18589383,17568 -179185,CS(=O)(=O)Nc1ccc(Oc2ncccn2)cc1,0,0.2121718,15507 -179201,COc1cccc(Sc2nc(-c3ccccc3)ncc2S(C)(=O)=O)c1,0,0.42514193,5011 -179205,COc1ccc(/C=C2\C(=O)NCC(=O)N2C)cc1,0,0.5028572,3275 -179213,OC(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.33624858,8034 -179216,CCOc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.19860852,16581 -179220,Cc1nc(CSc2ccc(Br)cc2)cs1,0,0.23362005,13933 -179235,Clc1ccc(N2CC2c2ccncc2)cc1,0,0.121990025,21952 -179240,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1,0,0.35263824,7363 -179247,Cn1cc(C(=O)c2ccccc2C(=O)O)cc1C(=O)C(Cl)(Cl)Cl,0,0.19006617,17262 -179253,c1ccc(CN2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.23833379,13627 -179255,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1Cl,0,0.4737193,3841 -179260,O=C1CNC(=S)N1C(CO)c1ccccc1,0,0.17957474,18046 -179277,COC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1,0,0.17572747,18360 -179283,CC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.2899555,10385 -179295,COc1ccc(-n2cnc3sccc3c2=O)cc1,0,0.43854508,4657 -179306,OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1,0,0.43586472,4732 -179308,COc1cccc(CSCC(=O)NCCc2ccccc2)c1OC,0,0.09669032,23098 -179318,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC,0,0.6417698,1278 -179319,COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.3024334,9698 -179323,O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.46931013,3944 -179333,COc1ccc2[nH]cc(CCNC(=O)c3ccccc3Cl)c2c1,0,0.46566486,4046 -179339,CSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1,0,0.3047687,9564 -179348,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccc(OC)cc2)s1,0,0.1197373,22078 -179367,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.15064338,20175 -179381,COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br,0,0.854863,128 -179389,COCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C,0,0.5003864,3310 -179391,Cc1n[nH]c(=O)c2c1nnn2Cc1ccc(F)cc1,0,0.17979947,18031 -179404,Cc1cccc(C)c1NC(=O)N1CC=CCC1,0,0.23887625,13593 -179416,Cc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1,0,0.4322613,4829 -179420,Cc1ccc(NC(=O)Cn2ncc3ccccc32)c(Cl)c1,0,0.77415466,399 -179423,COC(=O)C1CN(C(=O)C(C)Oc2ccc(F)cc2)c2ccccc2O1,0,0.23106898,14130 -179436,O=C(O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.21125567,15575 -179461,CC(C)n1cnc2c(oc3ccccc32)c1=O,0,0.32623538,8493 -179480,CCC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,0,0.243196,13280 -179483,COc1ccccc1C(=O)NC(=O)Nc1c(C)cc(C)cc1C,0,0.41265738,5343 -179486,COc1ccc(C23NCCN2C(=O)c2ccccc23)cc1,0,0.52210534,2884 -179529,CCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.4234804,5055 -179548,CCc1ccc2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,0,0.25732964,12337 -179555,C=CCn1cnc2c(oc3ccccc32)c1=O,0,0.22762243,14399 -179562,O=C(O)c1ccc(-n2nnnc2SCc2cccc(Br)c2)cc1,0,0.13549852,21157 -179566,CC(C)(C)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.31931695,8804 -179567,CC(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.19338308,16997 -179595,COc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1,0,0.25805914,12301 -179597,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O,0,0.736494,599 -179605,O=C(Nc1cccc(Cl)c1)c1cnc[nH]1,0,0.23855144,13613 -179639,CCc1nc2cccnc2n1-c1ccc(CC(=O)NCCOC)cc1,0,0.25461057,12485 -179640,CCCn1c2ccccc2c2cnn(CC(=O)NCCN(C)C)c(=O)c21,0,0.10317738,22851 -179662,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2C)c1,0,0.18958174,17297 -179663,CC(C)Oc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.32279623,8645 -179666,CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1,0,0.2319138,14065 -179679,CC(C)OCCCNc1ncnc2c1nc1n2CCCC1,0,0.26807174,11663 -179708,Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.3624832,6989 -179713,COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,0,0.3804465,6351 -179715,O=C(O)CCCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.16881329,18852 -179763,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,0,0.1652032,19138 -179764,CC1CN(Cc2c(O)ccc3c(=O)c(-c4ccccc4Cl)coc23)CC(C)O1,0,0.43152225,4859 -179771,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1,0,0.32502735,8551 -179781,COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.19450831,16898 -179791,COc1cc(C(=O)Nc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.75820756,471 -179794,O=C(O)Cn1c(=O)c2cccn2c2ccccc21,0,0.17302418,18554 -179799,O=C(O)CN1CCN(Cc2cccc(Cl)c2)C1=O,0,0.11846243,22150 -179803,Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21,1,0.37539217,6541 -179819,CCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)ccc1O,0,0.5908488,1824 -179827,COc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCOC(C)C)nc(C)n12,0,0.12422067,21833 -179834,Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1,0,0.64198905,1275 -179844,CCOc1ccc(NC(=O)c2nc(SCC)ncc2Cl)cc1,0,0.28230256,10821 -179853,CCC(C)NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.2435436,13257 -179857,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,0,0.3996284,5747 -179863,COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)cc(C)c4o3)CC2)cc1,0,0.43390074,4777 -179886,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1F,0,0.3617107,7029 -179890,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S,0,0.33908942,7907 -179891,COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1O,0,0.69914156,806 -179898,CCOCCCNC(=O)Cc1ccc(-n2c(CC)nc3cccnc32)cc1,0,0.2457008,13108 -179918,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCCOC(C)C,0,0.30409852,9599 -179924,C=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC,0,0.66450715,1070 -179925,COc1ccc(OC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.3202006,8754 -179966,CCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1Br,0,0.60382724,1689 -179981,CCCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O,0,0.34077296,7844 -180006,Cc1cc(C)c2c(c1)c1nnc(SCCN3CCCCC3)nc1n2C,0,0.22091971,14901 -180011,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1F)CC2,0,0.25028452,12773 -180040,COc1ccc(-c2c(NC(=O)CC(C)C)n(C)c3ccccc3c2=O)cc1OC,0,0.29783908,9965 -180041,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)CC2,0,0.21565393,15242 -180045,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1O,0,0.80902344,257 -180048,CCC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,0,0.42833325,4930 -180100,Cc1cccc(N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c1C,0,0.52686894,2798 -180108,O=C(O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.1346695,21213 -180111,C=CCOc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC,0,0.63115466,1364 -180112,Cc1ccccc1-c1nc2c3ccccc3nc(=S)n2[nH]1,0,0.69612026,823 -180120,COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1OC,0,0.13236499,21346 -180159,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)[C@H](C(=O)O)C2,0,0.26900336,11617 -180168,COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1,0,0.10868239,22621 -180173,CC(C)(C)OC(=O)NCC1CCC(C(=O)NC[C@H](CC(=O)O)c2ccc(Cl)cc2)CC1,0,0.09515862,23168 -180183,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.3289746,8364 -180203,O=S(=O)(Nc1ccccn1)c1cc(Cl)ccc1Cl,0,0.3826579,6283 -180214,Nc1cc(=O)[nH]c(SCC(=O)c2ccc(O)cc2O)n1,0,0.16964762,18782 -180227,COc1ccc(Cc2nnc(NC(=O)Nc3cccc(OC)c3)s2)cc1,0,0.48332655,3644 -180237,CCOc1ccc(NC(=O)Cn2cc(C(=O)CC)c3ccccc32)cc1,0,0.24447761,13190 -180243,CCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccc(C)c2)cc1,0,0.2431877,13281 -180247,CC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.13195887,21366 -180251,NC(N)=NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.28324336,10771 -180252,C=CCn1c2ccccc2c2nnc(SCC(N)=O)nc21,0,0.13952702,20886 -180255,COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1,0,0.46129638,4134 -180266,CCCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.41110665,5391 -180267,Cc1nn(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12,0,0.24382102,13242 -180271,O=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1,1,0.39829317,5782 -180287,Cc1cccc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cccc(C)c2)c1,0,0.24547958,13125 -180288,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1,0,0.71705806,692 -180289,Cc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.5607591,2232 -180334,O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2[N+](=O)[O-])c1,0,0.80775833,260 -180337,Cc1ccccc1C(=O)Nc1c(C)[nH]c(=O)[nH]c1=O,0,0.31701177,8952 -180338,CC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.28265658,10806 -180344,O=c1[nH]c(O)c(C=Nc2ccc(F)c(Cl)c2)c(=O)[nH]1,0,0.3357343,8058 -180357,Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1,0,0.24163176,13402 -180358,Cc1cc(=O)n2[nH]c(-c3cccc(Cl)c3)cc2n1,0,0.49068198,3501 -180364,Nc1cccc(C(=O)NCCNC(=O)c2cccc(N)c2)c1,0,0.28384337,10730 -180379,CC(C)C(=O)NNC(=O)CSc1ncnc2c1cnn2-c1ccccc1Cl,0,0.26173186,12052 -180398,O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)Nc1ccc(Cl)cc1,0,0.11499849,22327 -180404,Cc1[nH][nH]c(=O)c1C(c1ccc(O)c(Br)c1)c1c(C)[nH][nH]c1=O,0,0.50384486,3257 -180440,COc1ccccc1OCCSc1nc2ccccc2n1CC(N)=O,0,0.16776387,18929 -180442,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2ccccc2c1=O,0,0.23252425,14017 -180476,Oc1ccc(-c2cn3ccccc3n2)cc1O,0,0.5038979,3255 -180478,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.2313632,14106 -180488,O=C(O)c1cc2ccc3cccc4ccc(c1)c2c34,0,0.5190755,2940 -180492,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2Cc1ccccc1,0,0.26723152,11719 -180505,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)O)cc1,0,0.3154026,9037 -180511,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(O)cc1,0,0.26208714,12032 -180516,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccccc1,0,0.26298702,11974 -180531,Cc1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.24618092,13080 -180547,Cc1cccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)c1,0,0.49542117,3410 -180548,N#CCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br,0,0.5161659,3006 -180551,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO,0,0.2004094,16449 -180552,CCCN1C2CCCC1CC(NC(=O)c1ccccc1Br)C2,0,0.27816853,11073 -180553,Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(F)cc3)sc2n1,0,0.7505506,511 -180558,Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)c(C(C)C)c1,0,0.29326215,10204 -180561,COc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1,0,0.2201055,14951 -180567,O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.21817724,15071 -180568,COc1ccc(CCN2Cc3c(cccc3[N+](=O)[O-])C2=O)cc1OC,0,0.30458847,9571 -180581,Cc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1,0,0.4021227,5666 -180589,COC(=O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1,0,0.20137687,16369 -180605,COC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.44678408,4474 -180615,CN=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1,0,0.23646343,13739 -180623,COc1cccc(C(=O)NCC(C)(C)SCc2ccc(F)cc2)c1,0,0.21020007,15652 -180630,COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O,0,0.2727465,11383 -180669,CCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC,0,0.44992834,4404 -180674,COc1ccc(CNc2ncccc2[N+](=O)[O-])cc1,0,0.33720654,7991 -180698,Cc1occc(=O)c1OCc1ccc(Cl)cc1Cl,0,0.30119607,9773 -180699,COC(=O)CSc1cccc2c1C(=O)CC2c1ccccc1,0,0.3731404,6605 -180734,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.23267078,14003 -180799,COc1ccc(OC)c2nc(-c3ccc4c(c3)OCO4)ccc12,0,0.86830765,112 -180828,Cc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1,0,0.3522302,7377 -180897,COn1c(-c2ccc(C)cc2)nc2ncccc21,0,0.5175126,2980 -180907,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CCC2,0,0.4322182,4832 -180910,CN(C)C(=O)c1cc(C(=O)c2ccccc2F)c[nH]1,0,0.28786993,10496 -180941,FC(F)(F)c1ccccc1-c1nc(-c2ccncc2)no1,0,0.128541,21568 -180974,O=C(O)CC(c1ccccc1F)N1Cc2ccccc2C1=O,0,0.12631229,21711 -180976,Cc1ccc(-c2ccnc3c(Cl)c(C)nn23)cc1,0,0.557096,2284 -180978,COC(=O)CC(NC(=S)NC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.34506917,7675 -180979,Cc1ccc2ccccc2c1NC(=O)c1ccco1,0,0.37308112,6611 -180981,CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.2653626,11821 -180992,COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.4921453,3476 -181004,O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1O,0,0.5498377,2412 -181006,Cc1nn2c(-c3ccccc3)ccnc2c1Br,0,0.4053915,5565 -181055,O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1,0,0.25593993,12413 -181057,Cc1cc(C)c(S(=O)(=O)c2ccccc2Cl)c(=O)[nH]1,0,0.42955995,4909 -181058,O=C1Nc2cc(C(F)(F)F)ccc2N2CCCCC12,0,0.23431931,13889 -181105,CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1,0,0.3118331,9220 -181151,Cc1ccc(S(=O)(=O)Nc2ccsc2C#N)cc1,0,0.39560363,5860 -181156,COc1ccccc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,0,0.4760167,3794 -181160,Cc1ccccc1CS(=O)(=O)CC(O)CN1CCCC1=O,0,0.12074323,22032 -181175,COc1ccc(-c2c(C)nc3c(-c4ccc(F)cc4)cnn3c2N)cc1,0,0.69308496,850 -181196,Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.40905225,5461 -181207,CC1C(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)c1ccccc1,0,0.3728604,6621 -181215,CCCCN1C(=O)C(O)(c2ccccc2)c2cc(Br)ccc21,0,0.47153577,3892 -181240,NC(=O)C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.43551317,4739 -181247,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O,0,0.29926807,9885 -181266,COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.14402387,20612 -181268,Cc1cc2nccc(-c3ccc(F)cc3)n2n1,0,0.3459596,7635 -181271,CC(=O)Nc1ccc(N(C(=O)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.17065749,18708 -181315,Cc1nn2c(-c3ccc(F)cc3)ccnc2c1Br,0,0.33405578,8139 -181329,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CS(=O)C2,0,0.36642793,6870 -181330,COc1cc(OC)nc(Oc2cc(C=O)ccc2OC)n1,0,0.77560943,389 -181341,CCCC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C)c1,0,0.35086536,7430 -181355,CNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.373829,6584 -181356,C=CCn1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1=O,0,0.29700598,10019 -181362,COc1ccc(CCn2c(CO)c[nH]c2=S)cc1OC,0,0.277506,11113 -181371,Clc1ccc(Oc2ccccc2)c2ncccc12,0,0.7589321,466 -181380,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)cc1Cl,0,0.20795985,15818 -181385,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.18703203,17478 -181393,CN(C)S(=O)(=O)c1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1,0,0.4483322,4441 -181431,CC(=O)OCn1ncc(N2CCOCC2)c(Br)c1=O,0,0.1616109,19411 -181453,O=[N+]([O-])c1cccnc1NCCc1c[nH]c2ccccc12,0,0.3951404,5885 -181459,Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1O,0,0.35545504,7254 -181464,O=C1CC(c2ccccc2)c2cccc(F)c21,0,0.43206608,4842 -181480,C=CCNC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.40152264,5687 -181485,Cc1ccc(-c2cnn(-c3ccccc3)c2N)cc1,0,0.51448363,3050 -181487,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccccc1F,0,0.52628845,2810 -181490,COCC(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.22722237,14429 -181515,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCCC1,0,0.49475682,3421 -181519,C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O,0,0.5233238,2863 -181541,O=C(O)c1nccnc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.22115655,14885 -181544,CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21,0,0.46816117,3968 -181555,Oc1cccc2ccc(/C=C/c3ccccc3Br)nc12,1,0.94660443,23 -181560,CCc1c(C(=O)NCCc2cccc(C)c2)[nH]c(C)c1C(C)=O,0,0.39467943,5898 -181565,Cc1cccc2c1NC(=O)C21OCC(CO)([N+](=O)[O-])CO1,0,0.16543286,19109 -181583,Cn1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)c2ccccc21,0,0.7806229,365 -181587,COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c(OC)c1,0,0.43594408,4729 -181626,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1,0,0.22155695,14849 -181627,Cc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.19881928,16568 -181629,CCOc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.4696384,3936 -181635,O=C(Nc1cccc(Cl)c1)c1ccc(=O)[nH]n1,0,0.23222187,14041 -181652,O=c1nccc(N/N=C/c2cccc(O)c2)[nH]1,0,0.6182968,1520 -181653,O=C1Nc2ccc(F)cc2C12OCCO2,0,0.2859283,10611 -181672,COC(=O)c1cccc2c1-c1ccccc1/C2=N\NC(N)=O,0,0.61795807,1525 -181673,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.45741308,4226 -181689,O=C(O)c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccn1)C2=O,0,0.20451261,16082 -181693,COCCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C,0,0.24647523,13057 -181716,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(F)cc1)NCC2,0,0.6976051,813 -181730,CCC(NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)O,0,0.31440455,9083 -181732,Cc1c(C#N)c(O)[nH]c(=O)c1N=Nc1ccc(Br)cc1C(=O)O,0,0.28418845,10716 -181745,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(Cl)cc1,0,0.23814549,13638 -181762,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1,0,0.29328164,10203 -181767,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnn1,0,0.18576786,17584 -181771,Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccc(F)cc1,0,0.2692263,11610 -181808,COc1ccccc1Nc1nc(N(C)c2ccccc2)nc(N)c1[N+](=O)[O-],0,0.6942007,843 -181841,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1O,0,0.8794426,87 -181854,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1ccco1,0,0.5263641,2806 -181864,CCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.2964907,10044 -181865,COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O,1,0.8683979,111 -181873,Cc1cc(OCC(=O)C(C)(C)C)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.50200826,3285 -181878,Cc1cc(NC(=O)c2ccccc2C)n(-c2cccc(F)c2)n1,0,0.37252522,6643 -181879,CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccccc2OC)CC1,0,0.24101323,13448 -181881,CN(C)N1C(N)=C(C#N)C(c2cccc(Cl)c2)C2=C1CCCC2=O,0,0.42727622,4959 -181884,OCCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,0,0.64852613,1199 -181887,CC(=O)c1cccc(NC(=O)Nc2ccccc2)c1,0,0.2519295,12661 -181893,CCc1nnc2c(NCCc3ccc(OC)c(OC)c3)nc3ccccc3n12,0,0.5069763,3186 -181903,COc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc(OC)c1OC,0,0.67591524,975 -181914,Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.36306065,6968 -181916,CC(C)C(=O)Nc1c(-c2ccccc2F)c(=O)c2ccccc2n1C,0,0.48106867,3689 -181917,CN(C)CCn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.38565353,6188 -181938,COc1ccc(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)cc1,0,0.36714697,6841 -181944,CC(C)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.33052126,8294 -181949,CCCCN(CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.27394843,11314 -181955,O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1,0,0.495176,3415 -181971,Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12,0,0.74335414,556 -181976,C=CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)cc1,0,0.83887106,169 -181998,Cc1cccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)c1,0,0.66516095,1063 -182027,COc1ccc(C)cc1NC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,0,0.12712461,21652 -182030,Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.15713014,19726 -182034,C=CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.39309305,5947 -182036,CCOc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1,0,0.7876611,341 -182040,COc1ccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.46119243,4136 -182043,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.37065393,6706 -182060,CCn1cc(C(=O)N(C)c2ccccc2F)c2cc(OC)c(OC)cc2c1=O,0,0.37052608,6710 -182071,COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2,0,0.80119604,286 -182098,COc1ccccc1Oc1cn[nH]c1-c1ccc(OCC(=O)NN)cc1O,0,0.5168822,2995 -182106,CCC(=O)NCCc1nc2cc(NC(=O)Nc3ccccc3)ccc2n1C,0,0.23509428,13835 -182108,COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1,0,0.3314097,8256 -182114,COc1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NN,0,0.3349808,8098 -182124,CCOc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)CC(=O)N12,0,0.16898027,18840 -182134,O=C1CSC(=S)N1/N=C/c1ccc(C(F)(F)F)cc1,0,0.3779002,6443 -182139,CC(C)c1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.18289262,17814 -182157,Cc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1,0,0.5066038,3190 -182158,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(F)ccc2N1,0,0.43960562,4631 -182173,Cc1ccc(CNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.36048764,7094 -182181,C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.38638106,6165 -182198,CCNC(=S)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.42079386,5127 -182217,CCC(CC)C(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,0,0.22247522,14794 -182228,CCc1cccc2c1NC(=O)C21OCCO1,0,0.27519104,11253 -182236,COc1ccc(C(=O)Nc2cc(C)nn2-c2cccc(F)c2)cc1OC,0,0.5042414,3245 -182247,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1OC,0,0.21778306,15096 -182256,CCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1,0,0.85521257,126 -182286,O=Cc1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O,0,0.37804314,6439 -182306,COc1cc2c(C(=O)O)c(C)n(C)c2c2ccccc12,0,0.31342658,9136 -182307,Cc1ccc2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1,0,0.34484145,7687 -182340,Cc1ccc(C(CC(=O)N2CCCCC2)c2ccccc2)c(O)c1C,0,0.27592108,11202 -182361,CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.32129702,8703 -182369,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1oc(=O)c1ccccc12,0,0.5496513,2417 -182371,O=C(COc1ccccc1)NCCc1cnc[nH]1,0,0.1421657,20747 -182385,CCOC(=O)N1CCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1,0,0.35279796,7349 -182386,COc1cc(OC)c(OC)cc1/C=C1/Cc2ccccc2C1=O,0,0.80603874,268 -182393,COC(=O)C(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.29934642,9880 -182411,CCOc1ccc(CCNC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1OCC,0,0.312481,9180 -182423,O=C1CC(c2ccc(Cl)cc2)CC(O)=C1C=NCCO,0,0.34028167,7864 -182426,COc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.4294077,4912 -182427,CCOc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)cc1,0,0.49838245,3356 -182438,CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1,0,0.30443847,9580 -182466,COc1ccc(CNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1,0,0.29947206,9873 -182479,O=C(O)CC(NC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.1712999,18670 -182492,COc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.20903546,15753 -182493,CCCCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,0,0.2733699,11350 -182516,CC(O)c1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C(C)O)c3)c2)c1,0,0.49455953,3428 -182519,COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)cc3)s2)cc1,1,0.72409564,661 -182520,O=S(=O)(NCCc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.41087517,5400 -182523,CCc1c(C(=O)Nc2ccc(C)c(C)c2)[nH]c(C)c1C(C)=O,0,0.46858627,3956 -182526,CCc1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.30838728,9371 -182544,CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1,0,0.2447771,13172 -182561,CCOc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.40227965,5661 -182566,CCCCCCCN1CCC(=O)N(CCO)CC1,0,0.22627652,14511 -182574,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(Br)cc2)CCC1=O,0,0.17761485,18215 -182591,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12,0,0.5906096,1826 -182606,COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1,0,0.24775355,12968 -182619,CC(C)C[C@@H](COc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O,0,0.18017052,18008 -182637,O=c1nccc(N/N=C/c2ccccc2)[nH]1,0,0.5380048,2595 -182643,CCC1CN(C(=O)NCc2cccc(OC)c2)c2ccccc2O1,0,0.23277666,13993 -182648,O=C1CCN(CCc2ccccc2)CCN1CCSc1ccccc1,0,0.16168733,19407 -182716,Cc1ccc(N2C(=O)c3ccccc3NC2(C(=O)O)c2ccccc2)cc1Cl,0,0.5813729,1950 -182724,CCN(CC)/C(=N\S(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.24712713,13020 -182736,CCCCN(CC)CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.36979052,6745 -182737,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3F)ccc21,0,0.3538044,7315 -182794,CCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1,0,0.29870653,9918 -182804,O=C(NCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.12991759,21471 -182811,Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.22122233,14881 -182814,O=C(NCc1ccccc1)c1nccnc1CO,0,0.2278479,14380 -182816,O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16821924,18892 -182817,CCCCN(C)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.3853873,6194 -182824,COc1ccc(N2CCN(CCNC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1,0,0.2929831,10226 -182831,Cc1oc2cc(Br)c(O)c(Br)c2c1-c1ccccc1,0,0.7035705,768 -182841,COc1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1,0,0.35297453,7343 -182850,Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1C,0,0.4113425,5382 -182861,CCOC(CNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)OCC,0,0.37940416,6388 -182866,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.31820223,8875 -182873,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2OC)cc1,0,0.2927901,10240 -182886,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1Cl,0,0.68776125,899 -182892,COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O,0,0.75843924,469 -182893,COc1ccc(OC(C)C(=O)NC(C)c2ccccc2)cc1,0,0.17832163,18141 -182910,CN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12,0,0.583908,1917 -182926,O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1,0,0.2583114,12279 -182931,COc1ccc(NC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.25133315,12702 -182937,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2)cc1,0,0.3397093,7889 -182941,CCOc1ccc(NC(=O)CC(Cc2ccc(Cl)cc2)C(=O)O)cc1,0,0.28053018,10939 -182946,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1OC,0,0.14212544,20750 -182951,CCOC(=O)c1cnc2c(OC)cccc2c1N1CC(C)CC(C)C1,0,0.33325702,8176 -182963,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-],0,0.60731065,1644 -182967,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1,0,0.45156327,4367 -182989,O=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1,0,0.15747888,19700 -182990,CCC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.30380696,9616 -182991,CCCN(CCC)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.2246403,14607 -182995,Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,0,0.61292243,1575 -183003,COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCCCC1,0,0.45692855,4236 -183018,CC(C)OCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1,0,0.18411861,17714 -183019,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(CC(C)C)CC(C)C)o1,0,0.16311401,19292 -183045,Cc1ccccc1C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.3183383,8868 -183050,Cc1ccnc(N2C(=O)c3ccccc3C2=O)c1,0,0.36837438,6792 -183051,COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1OC,0,0.09902301,23008 -183068,Cc1cc(=O)[nH]c(Nc2ccccc2C)n1,0,0.42384955,5042 -183076,O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccccc1O,0,0.61898124,1506 -183084,CCn1c(=O)c2cc(C(=O)NCC(OC)OC)sc2c2ccccc21,0,0.2955436,10083 -183085,CCN(CC)CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1,0,0.43927196,4640 -183086,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)c(C)c2C)cc1,0,0.19573101,16813 -183096,COc1cc2c(C(=O)N(C)c3ccc(F)cc3)cn(C)c(=O)c2cc1OC,0,0.46265996,4113 -183097,CCc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.31818244,8878 -183116,CCc1ccc(C(=O)c2cc3ccc(O)cc3oc2=O)cc1,0,0.59919316,1744 -183129,COC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.19589356,16801 -183134,CCOc1c(Br)cc(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.31547937,9035 -183139,Cc1ccc(CNC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.37671915,6489 -183155,CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.3831777,6266 -183157,CCCCN(C)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.21218725,15506 -183174,CN1CC(=O)Nc2ccc(Br)cc2C1=O,0,0.47144052,3895 -183175,O=C(Nc1ccc(Cl)cc1)c1cncs1,0,0.3239084,8593 -183176,CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.03517673,24159 -183187,CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)C1,0,0.3460044,7634 -183191,COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C)cc3C)cc2C1=O,0,0.20400299,16132 -183207,C/C(=N/NC(=O)c1ccccn1)c1ccncc1,0,0.61438334,1556 -183219,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.38277632,6277 -183243,Cc1nn(C(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Cl,0,0.25332144,12556 -183244,Cc1ccc(C)c(Nc2nc3ccccc3n3cnnc23)c1,0,0.44189557,4584 -183254,Cc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C,0,0.317753,8906 -183272,COc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1,0,0.38737014,6140 -183273,COc1cc(OC)c(N(C)C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1Cl,0,0.42687005,4972 -183287,COc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c(O)c1,0,0.75983936,463 -183304,CCOc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.25435954,12494 -183313,CC1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1,0,0.47398654,3835 -183325,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.3958547,5851 -183335,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC,0,0.15248093,20047 -183356,O=C(O)c1cnn(-c2ccccc2)c1-c1ccncc1,0,0.15648466,19766 -183367,CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2o1,0,0.2931273,10214 -183379,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)O)c(C)nc32)cc1,0,0.30717745,9436 -183385,Cc1c(C(C)(C)C)sc(=NC(=O)c2ccccc2O)n1C,0,0.4641481,4083 -183391,O=C(Nn1cnc2ccccc2c1=O)c1ccccc1F,0,0.2695239,11586 -183396,O=C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.20942178,15727 -183397,CCOc1ccccc1/C=N/NC(=O)c1c(C)nc2ccc(Br)cn12,0,0.8241532,215 -183403,CC12CC(O)C3c4ccc(O)cc4CCC3C1CC/C2=N\O,0,0.59675384,1770 -183405,CC(C)(C)SCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.30719674,9432 -183409,CCN(CC)C(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.12855865,21565 -183412,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1,0,0.26929376,11602 -183420,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c(Cl)c1,0,0.4364524,4711 -183439,CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.6500838,1190 -183450,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(C)c1,0,0.4338306,4779 -183454,CCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.3006047,9803 -183460,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cccs1,0,0.23944916,13545 -183461,Cc1ccc(C(=O)N/N=c2\oc3ccccc3cc2C(N)=O)cc1,0,0.5276473,2784 -183468,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1OC,0,0.16191798,19386 -183477,CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.6657341,1056 -183497,COc1ccccc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2,0,0.252583,12602 -183503,Fc1cnc(Cl)nc1NC1CCCCC1,0,0.2975096,9980 -183510,CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.8096572,255 -183515,Cc1ccc(S(=O)(=O)C2(C(=O)NCCc3ccccc3)CC2)cc1,0,0.13494651,21194 -183517,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1,0,0.28612348,10598 -183535,COc1cccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1,0,0.18909214,17335 -183545,COc1ccccc1OCCCCN1CCC(C)CC1,0,0.23171034,14085 -183559,COc1cccc(S(=O)(=O)Nc2noc3ccccc23)c1,0,0.34572068,7647 -183560,CCCN(CCC)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC,0,0.4654716,4050 -183583,COC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.1797098,18036 -183594,Cc1ccc(CNC(=O)CCCC(=O)c2ccccc2)cc1,0,0.20648207,15932 -183597,CCCOc1ccccc1/C=C1/C(=O)ON=C1C,0,0.46687135,4014 -183602,N#CCCN(NC1=NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1Br,0,0.3501591,7463 -183605,CCCCOc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1,0,0.3111035,9244 -183625,COc1cc(C=O)cc(Cl)c1OC(=O)N1CCOCC1,0,0.33697927,8002 -183633,CC(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.22520858,14564 -183672,CCOc1ccc(-n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1,0,0.2587652,12236 -183675,O=C(Nc1ccccc1C(=O)O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1,0,0.08327587,23566 -183707,CCCCNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.27716,11134 -183714,COc1ccccc1Oc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O,0,0.10320175,22850 -183720,O=c1c([N+](=O)[O-])cccn1Cc1cccc(Br)c1,0,0.26443502,11881 -183727,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,0,0.12858155,21563 -183728,O=C(CN1CCN(Cc2cccc(F)c2)CC1)Nc1ccccc1F,0,0.14036472,20842 -183766,CCOc1ccc(NC(=O)NCc2cccn2C)cc1,0,0.36221668,7010 -183767,CCN(CC)CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O,0,0.18733431,17456 -183793,COc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1,0,0.17598066,18333 -183795,Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCCOC(C)C)CC(C)(C)CC3=O,0,0.14689091,20425 -183797,COc1ccc(NC(=O)CC(C)n2ccnc2)cc1,0,0.22908787,14277 -183803,CCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.19994736,16491 -183821,Cc1c(Cl)cccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1,0,0.29991192,9839 -183831,CCc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1,0,0.28349802,10752 -183843,O=C(CN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1cccc(F)c1,0,0.122470185,21929 -183854,CNS(=O)(=O)c1cn(CC(=O)NCc2ccccc2OC)cc1S(=O)(=O)NC,0,0.11823837,22165 -183877,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Br)cc1,0,0.16732627,18963 -183890,CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O,0,0.40844414,5474 -183914,CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1,0,0.22062905,14917 -183915,COc1ccc(CNC(=O)c2nccnc2CO)cc1,0,0.2518084,12665 -183930,CC(C)(C)c1ccc(Oc2coc3cc(OCC(=O)O)ccc3c2=O)cc1,0,0.24558914,13118 -183933,Cc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5637799,2184 -183947,O=C(c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1)N1CCCC1,0,0.22317041,14738 -183951,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(OC(F)(F)Cl)cc1,0,0.25361428,12538 -183956,COc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.34417757,7717 -183967,Cc1cccc(CCNc2nc3ccc(C)cc3n3cnnc23)c1,0,0.3562735,7218 -183977,COc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(OC)c1,0,0.45194447,4359 -183995,CCCCNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,0,0.12380224,21851 -184024,CCC(C)NC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1,0,0.12137507,21990 -184033,COCCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=S)[nH]c2c1,0,0.25551876,12432 -184043,COc1cccc2cc(C(=O)NCCN3CCOCC3)c(=O)oc12,0,0.21612896,15207 -184046,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,0,0.16524595,19134 -184060,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2Br)cc1,0,0.41150805,5377 -184069,Cc1cc(C)cc(Nc2nc3ccc(C)cc3n3cnnc23)c1,0,0.4895374,3519 -184077,Cc1ccc(CCNC(=O)C2CCC(=O)N2CCc2ccccc2)cc1,0,0.123749755,21856 -184085,Cc1c(C(=O)NN)nn(-c2ccc(F)cc2)c(=O)c1C#N,0,0.46015105,4168 -184093,COc1ccc(-n2ccc3ccccc32)cc1,0,0.3445594,7698 -184105,CC(C)CN(CCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C,0,0.21138059,15568 -184112,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S,0,0.75790036,474 -184124,O=S1(=O)N(Cc2ccc(F)cc2)CCCN1Cc1ccccc1Cl,0,0.22421739,14654 -184128,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC(C)C,0,0.44277957,4561 -184131,COc1ccc(C=O)cc1CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O,0,0.52926767,2758 -184146,CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=O)N1CCOC,0,0.158035,19666 -184169,COc1ccc(NC(=S)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1Cl,0,0.24035057,13485 -184179,O=C(NCc1ccccc1Cl)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.0841976,23525 -184195,CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)O)nc32)cc1,0,0.1881961,17393 -184200,O=c1c2cc(F)ccc2[nH]c(=S)n1Cc1ccc(F)cc1,0,0.34865084,7523 -184204,CCCS(=O)(=O)N1CCCC(C(=O)N2CCCCC2)C1,0,0.26012474,12136 -184207,CCOc1ccc(NC2=CC(=O)CCC2)cc1,0,0.37977222,6372 -184210,COc1c(C(=O)Nc2nccs2)ccc2ccccc12,0,0.5377059,2600 -184211,CCC(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.13691263,21071 -184215,COc1cccc2cc(CC(=O)c3ccc(C)cc3C)c(=O)oc12,0,0.50020486,3318 -184288,Cc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.28540388,10647 -184292,COCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccccc1,0,0.17343171,18522 -184297,Cc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl,0,0.4466638,4479 -184307,Cc1c(Cl)ccc(S(=O)(=O)Nc2cccnc2)c1Cl,0,0.43688992,4696 -184310,CN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23,0,0.59059113,1827 -184316,N#Cc1cccc(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1,0,0.19663218,16738 -184326,COc1ccc(C=O)cc1CN1CCCN(Cc2ccccc2F)S1(=O)=O,0,0.47797257,3757 -184361,COc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.7369485,596 -184373,O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1cccnc1,0,0.6026951,1704 -184379,CCOC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.2538497,12523 -184384,Cc1cc(C)cc(N2C(=O)CN(Cc3ccccc3)C2=S)c1,0,0.32208133,8677 -184394,Cc1cc(C)cc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.33535072,8081 -184398,COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C1=S,0,0.3964279,5831 -184402,O=C1CSC(c2cccc(F)c2)N1c1c(F)cccc1F,0,0.31616604,8994 -184403,COc1ccc(CNc2ccc(Cl)cc2)cc1Cn1ccnc1,0,0.46062037,4152 -184406,O=C(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.13051686,21446 -184408,CN(C)N1C(N)=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O,0,0.13840185,20954 -184409,COc1cccc(Nc2cc(C)c3ccccc3n2)c1,0,0.61898744,1505 -184414,COc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.483325,3645 -184416,Cc1c(OC(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.4983426,3357 -184442,COc1ccc(NC(=O)c2cnc(SC)nc2C)c(OC)c1,0,0.48168755,3674 -184465,CN(C)c1cccc(NC(=O)c2cccc3ccccc23)c1,0,0.47691235,3776 -184478,Fc1ccc(-c2nnn(Cc3ccc(F)cc3Cl)n2)cc1,0,0.1784301,18135 -184494,O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)nc1[N+](=O)[O-],0,0.52748406,2788 -184518,CCC(C)NC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.090651825,23327 -184522,CCOc1ccc(Br)cc1C1=NN(C(C)=O)C(c2ccc([N+](=O)[O-])s2)O1,1,0.74700654,532 -184527,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.22341554,14715 -184528,Cc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1,0,0.898282,61 -184529,CCCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,0,0.28185812,10850 -184530,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.16025089,19510 -184553,CCOc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1,0,0.3056021,9519 -184575,O=C(Nc1ccncc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.3976349,5799 -184585,Cc1ccc(NC(=O)N(C)c2ccccc2)cc1,0,0.26296312,11976 -184592,CCOc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.6997564,798 -184596,CCOCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20707418,15889 -184625,CCCCN(CC)CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.31810495,8884 -184630,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccncc1,0,0.5907143,1825 -184644,CCOC(=O)N1CCN(C(=O)CSc2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1,0,0.1588226,19616 -184652,Oc1ccc(C=NCCc2ccccc2)cc1,0,0.3339606,8144 -184667,Cc1cccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.36110213,7061 -184674,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1C,0,0.10621652,22720 -184678,COCCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.12363574,21863 -184682,O=C(O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.23333588,13953 -184695,COC(=O)c1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,0,0.09430102,23198 -184697,COc1ccc(C2=NN(CC(=O)NCC(OC)OC)C(=O)CC2)cc1,0,0.22180302,14832 -184711,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1,0,0.1624607,19347 -184733,O=C1CSC(c2ccccc2)N1c1ccc(F)cc1F,0,0.3492809,7493 -184738,COc1ccc(-c2nnc(SCC(=O)NCCC(C)C)nc2-c2ccc(OC)c(OC)c2)cc1OC,0,0.34154218,7812 -184740,CCOCCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.19054362,17232 -184744,COc1ccccc1Oc1c(C)oc2cc(OC(=O)N(C)C)ccc2c1=O,0,0.5452366,2489 -184745,CC(=O)NC(C)Cc1cn(Cc2ccccc2)c2ccccc12,0,0.30342722,9631 -184752,CC(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.4034881,5622 -184756,COc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1OC,0,0.4122066,5355 -184758,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C(C)C)ccc3n2C)CC1,0,0.21805413,15079 -184762,CC(=O)Nc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1,0,0.41857415,5174 -184773,COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1,0,0.5618211,2213 -184783,CC1CCCN(C2(O)C(=O)Nc3ccc(Cl)cc32)C1,0,0.06883392,23907 -184789,COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1,0,0.5601088,2242 -184817,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.22822599,14348 -184820,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1Br,0,0.5048759,3234 -184822,Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1,0,0.5556952,2308 -184827,COc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1,0,0.6474777,1210 -184828,CCC(C)NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1,0,0.34031376,7862 -184829,O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1,0,0.49067894,3502 -184836,COc1ccc(N2C(=O)CSC2c2ccc(F)c(F)c2)cc1,0,0.35619757,7221 -184843,COc1ccc(-n2nc(C(=O)NCC(=O)O)c3ccccc3c2=O)cc1,0,0.11516665,22320 -184849,COc1ccccc1/C=C(\C)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.61158407,1587 -184856,CCCCN(C)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.16764228,18940 -184863,CCc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.23109108,14125 -184864,O=C(CCN1CCCCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.2713222,11482 -184877,CC1(C(=O)Nc2nc3ccccc3s2)CC1(Br)Br,0,0.37359792,6592 -184914,Cc1ccccc1NC(=O)CCOc1ccccc1,0,0.15702109,19733 -184918,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1F,0,0.20093955,16396 -184927,O=C(N/N=C/c1ccncc1)c1cccs1,0,0.46335056,4097 -184938,CCc1ccc(N2C(=O)CN(Cc3ccccc3)C2=S)cc1,0,0.30310392,9653 -184944,COc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1,0,0.51339847,3072 -184945,Cn1c(/C=C/c2ccc(Br)cc2)nc2ccccc2c1=O,0,0.78447604,352 -184951,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(/C=C/C(=O)O)c3)C2=O)cc1,0,0.29364082,10184 -184958,O=C1Nc2ccccc2O/C1=C\c1ccccc1Br,0,0.72820723,643 -184959,CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.13902739,20914 -184961,COc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-],0,0.46077552,4148 -184975,CCN(c1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.20375726,16152 -184982,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1,0,0.288931,10438 -185021,CC(C)(C)c1ccc(C2SCC(=O)N2c2cccc(C(=O)O)c2)cc1,0,0.18679337,17500 -185026,Cc1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1,0,0.46467385,4070 -185029,CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2ccc(O)cc12,0,0.37151578,6677 -185030,COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3C)cc2c1=O,0,0.28083193,10921 -185042,CNC(=O)c1[nH]nc2c1CCc1ccccc1-2,0,0.43396977,4774 -185043,O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.3408989,7836 -185047,COc1cc(CN2CC(=O)N(c3ccccc3Cl)C2=S)cc(OC)c1OC,0,0.39689606,5817 -185071,CC(=O)c1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,0,0.2503006,12770 -185084,COc1ccc(OC)c(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1,0,0.5491183,2433 -185106,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCCO,0,0.25614038,12401 -185115,CC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,1,0.41400793,5312 -185128,Cc1ccc(C)c(NC(=O)CCOc2ccccc2)c1,0,0.34333792,7743 -185140,CC(=O)N=c1sccn1CC(O)c1ccccc1,0,0.3452414,7669 -185168,COCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.20382649,16147 -185170,COc1cccc(Oc2coc3cc(OC(=O)N(C)C)ccc3c2=O)c1,0,0.47186196,3878 -185174,COc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc(OC)c1OC,0,0.6997742,797 -185176,CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1,0,0.32678878,8468 -185177,CC(=O)Nc1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.19162165,17151 -185178,O=C1CC(c2ccco2)Sc2ccccc2N1,0,0.37754592,6456 -185191,N#Cc1ccc(N2CCCNCC2)nc1,0,0.23178706,14081 -185202,Nc1cc(C(F)(F)F)ccc1NCCc1ccccn1,0,0.3887452,6093 -185210,C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2,1,0.75237,504 -185217,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.16695608,18992 -185223,COc1ccc2cc(-c3ccn[nH]3)ccc2c1,0,0.44447732,4518 -185229,COc1cc(/C=C/C2=NNC(=O)CC2)cc(OC)c1OC,0,0.6899046,876 -185262,CC1CCC(NC(=O)CC(NC(N)=O)c2ccccc2Cl)CC1,0,0.14102443,20807 -185268,O=C(O)CC1(CC(=O)NCc2cccc(Cl)c2)CCCCC1,0,0.14792815,20366 -185279,O=C(NCC(=O)N1CCCC1)c1ccccc1F,0,0.091561474,23295 -185286,C/C=C(\C)C(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.26786244,11676 -185314,Cc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1,0,0.46038252,4161 -185317,Cc1ccc(Sc2ncccc2[N+](=O)[O-])cc1,0,0.45279995,4334 -185322,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2c(c1)OCO2,0,0.12848778,21575 -185326,Cc1cc(C)c(C#N)c(OCC(=O)Nc2ccccc2)n1,0,0.3654323,6892 -185369,COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.32044142,8737 -185396,O=C(Nc1cccc(NC(=O)c2c(F)cccc2F)n1)c1c(F)cccc1F,0,0.51634645,3002 -185409,CN(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.66202253,1082 -185435,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1,0,0.4930416,3462 -185453,COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2F)cc1,0,0.06813199,23922 -185487,O=C(c1cc2cc(Cl)ccc2o1)N1CCCC1,0,0.23310515,13966 -185517,Cc1cc(NC(=O)c2ccccc2)no1,0,0.24413042,13215 -185521,O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)O)c1ccccc1,0,0.17071849,18698 -185537,CC1(C)CC(=O)N(c2cc(Cl)ccc2Cl)C(=O)C1,0,0.40958807,5441 -185538,CCOc1ccccc1NC(=O)N1CCCN(c2ncccc2C#N)CC1,0,0.20195559,16315 -185549,NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.2778915,11090 -185559,CCOc1ccccc1NC(=S)NC1CC2CCC1C2,0,0.41082054,5406 -185566,COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC,0,0.41555887,5263 -185573,COc1ccc(OC)c(NC(=O)CN2CCc3ccccc3C2)c1,0,0.19068357,17222 -185586,CCOC(=O)Cc1csc(NC(=O)c2ccc(F)cc2)n1,0,0.1519411,20080 -185592,COc1ccc(OC)c(C(=O)CCCC(=O)c2cc(OC)ccc2OC)c1,0,0.31029156,9283 -185600,CC1=C(C(=O)OC(C)(C)C)C(c2ccc3ccccc3c2)NC(=O)N1C,0,0.3192326,8811 -185608,C=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,0,0.28583476,10617 -185628,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCCC1,0,0.12701306,21661 -185645,O=C(O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.28446114,10708 -185649,Cc1ccc2c(CN(C)Cc3cccc(Cl)c3)cc(=O)oc2c1C,0,0.32806775,8403 -185656,COc1cc(CCC(=O)NNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.44789788,4449 -185657,COC(=O)C1CCN(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)CC1,0,0.24198881,13383 -185665,COc1ccc(CCNC(=O)CNC(=O)c2ccccc2Br)cc1OC,0,0.10509283,22772 -185666,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(C(F)(F)F)c1,0,0.17848016,18134 -185686,O=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.13054417,21445 -185719,CC(=O)Nc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.14023815,20851 -185722,O=C(O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)CC1,0,0.22736086,14418 -185724,CC(C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1,0,0.23941983,13548 -185731,N#CCc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.3257514,8515 -185744,Cc1nn(C(C)(C)C)c(NC(=O)c2ccccc2)c1C#N,0,0.36367357,6943 -185750,O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1,0,0.24225767,13352 -185752,N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,0,0.46547943,4049 -185757,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,0,0.17938733,18058 -185758,Cc1cc(NC(=O)Nc2ccccc2)n(C(C)(C)C)n1,0,0.28131792,10889 -185759,COc1ccc(N2C(=O)CSC2c2ccccc2)cc1,0,0.27497178,11263 -185766,Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C,0,0.17746882,18236 -185773,Nc1ccccc1C(=O)NCCCN1CCOCC1,0,0.23588265,13777 -185774,C=CCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CCC3,0,0.15659887,19760 -185777,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)o1,0,0.18508586,17643 -185786,COC(=O)c1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C,0,0.40162393,5684 -185826,Cn1c(=O)c2c(nc(Oc3ccccc3Br)n2C)n(C)c1=O,0,0.1022845,22895 -185845,O=C(c1ccc(F)cc1F)N1CCCc2ccccc21,0,0.3707942,6699 -185849,CC1CN(C(=O)Cn2c(=O)oc3ccccc32)CC(C)O1,0,0.11092477,22530 -185852,COc1ccccc1N1CCN(C(=O)c2cccs2)CC1,0,0.31087828,9256 -185867,CCOC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O,0,0.24840182,12915 -185875,O=C(NCCCSc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.17890985,18092 -185881,CC1CCCN(c2ccc3nncn3n2)C1,0,0.14304402,20683 -185930,CC(=O)Nc1cccc(/C(C)=N/N2C(C)CCCC2C)c1,0,0.27406627,11308 -185938,Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.65486836,1152 -185946,Cc1ccc2cc(NC(=O)c3ccccc3C)ccc2n1,0,0.50429523,3243 -185976,COc1ccccc1C1CCN(Cc2ccccc2)CC1,0,0.30535516,9535 -185989,O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1,0,0.21451887,15339 -185992,Cc1ccc(N2C(=O)CC(C)CC2=O)cc1,0,0.2911224,10333 -186001,COc1ccc(CC(=O)N/N=C/c2cccs2)cc1OC,0,0.45994216,4175 -186007,CCOCCOC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.6515966,1180 -186017,Cc1nc(C(F)(F)F)ccc1C(=O)NCC(O)c1ccccc1,0,0.28755146,10515 -186052,CN1C2CCC1CC(NC(=O)c1cccc(C(F)(F)F)c1)C2,0,0.22687949,14455 -186072,COc1ccccc1CCNC(=O)c1nccnc1C(=O)O,0,0.13226587,21351 -186077,OC(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1,0,0.30489564,9557 -186116,C=CCN(C(=O)CCc1ccccc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.5422088,2531 -186125,Cc1ccc2oc(=O)n(Cc3ccc(F)cc3)c2c1,0,0.26942322,11593 -186126,COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1,0,0.40196332,5672 -186132,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1763064,18316 -186136,Cn1ncc(Br)c1NC(=O)Nc1ccc(Cl)cc1,0,0.32372773,8598 -186150,OC(CNCc1cccs1)c1ccccc1,0,0.2929798,10227 -186161,CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1,0,0.10352192,22841 -186170,CCOC(=O)c1csc(NC(=O)CN2CCN(C)CC2)n1,0,0.13400358,21251 -186171,COc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1,0,0.31449008,9080 -186180,CN1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.30917647,9330 -186183,Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O,0,0.2136217,15405 -186210,NC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O,0,0.23251545,14018 -186213,S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1,0,0.34898585,7509 -186220,COc1ccc(C(CNC(=O)c2cc(C)on2)N(C)C)cc1,0,0.22212473,14813 -186223,COc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1,0,0.299018,9899 -186224,Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C,0,0.31320018,9148 -186242,Nc1nc(-c2cc(-c3ccccc3)no2)cs1,0,0.48608455,3584 -186260,CC1CCN(C(=O)CC(NC(N)=O)c2ccccc2Cl)CC1,0,0.13624114,21102 -186262,Cc1cccc2nc3c(nc12)CCCC3,0,0.3202444,8749 -186284,CCc1ccnc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.32556832,8522 -186288,CCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OCC(=O)N(C)C,1,0.69384116,847 -186292,C=CCOc1ccc(CN(C)C(=O)C2CCCO2)cc1,0,0.14574881,20503 -186304,O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(C(F)(F)F)cc1,0,0.15547743,19844 -186308,CCNC(=S)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.15096752,20157 -186358,O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(F)cc1F,0,0.13085456,21429 -186405,O=C(Nc1nccs1)c1ccc2ccccc2n1,0,0.39561254,5859 -186410,O=S(=O)(c1ccccc1F)N1CCCc2ccccc21,0,0.28632233,10589 -186417,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,0,0.25330377,12558 -186448,Fc1ccc(COc2ccc(-c3nnco3)cc2)c(Cl)c1,0,0.25325868,12561 -186467,FC(F)Oc1ccc(C2N=C(c3ccccc3)NO2)cc1,0,0.27444893,11290 -186473,CCOc1ccccc1N1CCN(C(=O)NCc2ccc(C)cc2)CC1,0,0.3504306,7451 -186483,COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.2623101,12014 -186492,CCC(CC)c1nnc(NC(=O)CCc2ccccc2OC)s1,0,0.14463161,20576 -186495,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.29298368,10225 -186501,Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.16558138,19100 -186504,COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O,0,0.25412458,12508 -186505,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C)n2C)cc1,0,0.26608694,11781 -186520,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.13543744,21164 -186532,COc1ccc(OCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.09739966,23078 -186565,COc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.33517408,8090 -186569,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCNC(=O)c1ccco1,0,0.078296825,23695 -186583,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.23860414,13606 -186613,NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(F)cc1,0,0.15044147,20194 -186616,O=C(Cc1cccc(C(F)(F)F)c1)OCN1C(=O)c2ccccc2C1=O,0,0.2342505,13896 -186633,Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1F,0,0.16270854,19330 -186645,CCN1CCCC1CNS(=O)(=O)c1ccc(F)c(Cl)c1,0,0.18516606,17637 -186651,CCn1c(NC(=O)/C=C/c2ccc(F)cc2)nc2ccccc21,0,0.5039403,3253 -186660,CCCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,0,0.19155526,17156 -186673,Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1,0,0.849163,141 -186682,CC(C)N(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(C)C,0,0.2363114,13750 -186688,COc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1NC(C)=O,0,0.16289382,19311 -186701,COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC,0,0.540486,2556 -186718,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C(C)C,0,0.43285298,4808 -186723,O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1,0,0.21722889,15133 -186725,CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C1CC2CCC1C2,0,0.16479038,19171 -186756,CC(C)CCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.137077,21053 -186761,Cc1c(C(=O)N(C)Cc2ccccc2)oc2c(Cl)cccc12,0,0.35339937,7333 -186793,CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1,0,0.25918302,12214 -186796,CSc1ccc(Cl)c(C(=O)NCCCn2ccnc2)c1,0,0.22471198,14603 -186800,O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.25929153,12203 -186825,Cc1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1,0,0.23919511,13565 -186829,COc1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1,0,0.5783789,1984 -186835,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1,0,0.27733254,11125 -186850,Cc1ccc(C(=O)Nc2ncc(C)s2)s1,0,0.41206414,5358 -186860,COc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,0,0.36461353,6915 -186883,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cc(C)ccc1C,0,0.14788093,20373 -186909,CN(C)c1ccc(N=Nc2ccccc2Br)cc1,0,0.4593686,4188 -186914,Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2Cl)o1,0,0.30577737,9508 -186932,Cn1ccnc1C(=O)c1cccc(Br)c1,0,0.25701985,12351 -186952,CCc1sc(C(=O)NCc2ccco2)cc1C,0,0.2832801,10770 -186959,NC(=O)CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.13319433,21303 -186972,c1ccc(-c2cnc(CN3CCN(c4ccccc4)CC3)o2)cc1,0,0.22866848,14309 -186984,CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(C)C(=O)Nc1ccc(C)cc1,0,0.07888444,23681 -187010,COc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc(OC)c1O,0,0.5335778,2671 -187027,Cc1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.2781004,11076 -187037,CS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.41732782,5216 -187050,CCc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.18832605,17384 -187080,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1,0,0.88150555,83 -187083,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.2635389,11946 -187085,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])CC2,1,0.73358345,613 -187118,COc1cc(OC)c(C(=O)OCC(=O)N2CCOCC2)cc1OC,0,0.10859728,22625 -187128,O=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1,0,0.35148293,7411 -187131,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccccc2F)cc1,0,0.2187293,15046 -187159,CCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1,0,0.04740088,24123 -187168,CS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1,0,0.25136903,12699 -187175,CN(CCOc1ccc(Cl)cc1)Cc1cccc(S(=O)(=O)N(C)C)c1,0,0.37323204,6598 -187190,O=C(CC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1,0,0.23374449,13924 -187201,O=C(CCl)N1N=C(c2ccco2)CC1c1ccco1,1,0.84739095,147 -187203,CC(C)(C)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.31397185,9098 -187205,COCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccncc1,0,0.20906237,15747 -187206,O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1F,0,0.42336324,5057 -187213,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2F)C1=O,0,0.18054579,17974 -187229,O=C(Nc1nncs1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.20025638,16460 -187247,COc1ccccc1C(C)NC(=O)Cc1ccsc1,0,0.15973014,19557 -187253,Cc1ccc(CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.30410248,9598 -187256,Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1,0,0.27535355,11245 -187261,COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-],0,0.55242264,2365 -187262,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.038994,24147 -187270,O=C(c1cc2ccccc2cc1O)N1CCN(c2ccccn2)CC1,0,0.518319,2956 -187274,Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)N(C)C)(C4)C2)C3)cc1,0,0.22326873,14730 -187290,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1485831,20327 -187294,Cc1cc(NC(=O)CC2CCCC2)ccc1Br,0,0.2482547,12929 -187297,N#Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,0,0.5529765,2357 -187308,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Cl)c1,0,0.28113598,10898 -187313,O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl,0,0.699225,805 -187321,CC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O,0,0.18877944,17352 -187324,O=C(Cc1ccccc1)NCC(=O)Nc1cccc(Cl)c1,0,0.2329144,13985 -187327,Cc1cnc(NC(=O)NCC2CCCC(CNC(=O)Nc3ncc(C)s3)C2)s1,0,0.24627914,13078 -187329,CC(CNC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1,0,0.2157107,15237 -187331,COc1ccccc1CNC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.21320015,15439 -187364,FC(F)Oc1ccc(NC(=S)NC2CCCCCCC2)cc1,0,0.33894572,7912 -187371,Cc1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C(C)C)c1,0,0.24480793,13169 -187383,C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O,0,0.4017026,5680 -187390,Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1-c1cccc2ccccc12,0,0.54313725,2518 -187422,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1,0,0.114319555,22367 -187444,COCc1c(C(=O)N2CCc3ccccc32)oc2ccccc12,0,0.44184706,4586 -187447,N#Cc1cccc(NC(=O)Cc2ccsc2)c1,0,0.2230116,14750 -187452,CN(CCCC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.24795555,12953 -187455,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C,0,0.6465058,1221 -187459,Cc1ccc([N+](=O)[O-])c(OCc2ncc(Cl)n2C)c1,0,0.4898757,3516 -187472,CC(c1ccco1)N(C(=O)c1cccc(Br)c1)c1ccccn1,0,0.4048892,5577 -187476,NS(=O)(=O)c1ccc(CCNc2ccccc2[N+](=O)[O-])cc1,0,0.31609166,8998 -187494,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.09582197,23141 -187498,CC(OC(=O)c1ccccc1CCc1ccccc1)C(N)=O,0,0.1758154,18343 -187508,COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(C)cc1Cl,0,0.53718805,2611 -187509,Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2C#N)c1O,0,0.21755335,15110 -187512,CN(CC(=O)Nc1c(F)cccc1F)Cc1cccs1,0,0.25837138,12271 -187513,COc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.12943852,21510 -187521,COc1cc(Br)c(CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.29568687,10077 -187533,CC(C)c1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O,0,0.51749444,2981 -187568,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O,0,0.23309287,13967 -187573,C/C(=N\N(C)C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.4269023,4971 -187606,O=C1N(c2ccccc2)c2ccccc2C1(O)C(F)(F)F,0,0.47802618,3754 -187630,CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccnc2)nc1,0,0.30779138,9401 -187637,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1F,0,0.19321819,17015 -187638,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3)cc2)c1,1,0.30536008,9533 -187644,CCOC(=O)C1CCCN(CC(O)COCc2ccccc2OC)C1,0,0.13788211,20991 -187654,CC(C)(C)SC(C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.17558864,18369 -187666,CCCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,0,0.2599276,12148 -187670,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1,0,0.21340045,15422 -187677,COc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc(OC)c1OC,0,0.2552638,12446 -187680,CC(=O)Nc1cccc(NC(=O)c2ccccc2OCc2ccccc2)c1,0,0.2547226,12471 -187697,COCCn1c(C(F)(F)F)ccc(NC(=O)c2ccccc2)c1=O,0,0.23894589,13586 -187703,CCn1c(C)nc2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc21,0,0.346051,7632 -187707,COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,0,0.298671,9922 -187710,COc1ccc2ccccc2c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,0,0.6878774,897 -187711,COc1ccc(C2(C)NC(=O)N(CC(=O)NCc3ccccc3)C2=O)cc1OC,0,0.20234217,16277 -187722,CCOC(=O)CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2-c1ccc(OC)cc1,0,0.22387417,14684 -187770,CCc1cccc2c(-c3csc(N)n3)c[nH]c12,0,0.65887654,1112 -187774,CC(=O)NCCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.20714356,15882 -187790,CC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.39895567,5763 -187794,COc1cc(O)cc2c1C(=O)OC(C)CCCC(=O)CCC/C=C\2,0,0.31054595,9269 -187800,O=C(O)c1ccccc1N=Nc1ccc(O)cc1,1,0.28379798,10733 -187817,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.15437259,19911 -187830,COc1cc(NC(=O)Nn2cnnc2)cc(OC)c1OC,0,0.31737524,8926 -187840,CC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1,0,0.17802931,18169 -187857,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1OC,0,0.30587086,9502 -187891,COc1ccccc1OCCNC(=O)C1CCN(C(C)=O)CC1,0,0.116336346,22266 -187915,CCOc1ccccc1NC(=O)CCNC(=O)c1ccco1,0,0.12280375,21907 -187939,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)cc1,0,0.24432763,13196 -187942,O=C(c1c(F)cccc1F)N(Cc1ccccc1)Cc1ccccc1,0,0.53175926,2710 -187943,CC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,0,0.27498275,11262 -187944,C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,0,0.31054595,9270 -187952,N#CCCN(C(=O)COC(=O)CCc1ccccc1)c1ccccc1,0,0.11472157,22339 -187955,COc1ccc(CCC(=O)OCC(=O)Nc2ccccc2)cc1,0,0.1494724,20261 -187962,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccco1,0,0.20164202,16341 -187969,COC(=O)c1ccc(Nc2ncnc3sccc23)cc1,0,0.44301507,4557 -187973,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.16712387,18980 -187977,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1,0,0.10686856,22695 -187986,CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1C,0,0.13779283,20997 -187988,CC(C)CCC(C)NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.3082888,9374 -187991,COc1cccc(NC(=O)C(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1,0,0.37867737,6411 -188006,CCCCN(C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.1212191,21997 -188020,COc1cccc(CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.24161634,13405 -188022,Nc1nc2ccccc2[nH]1,0,0.25149426,12686 -188031,NP(=O)(OCCCc1ccccc1)Oc1ccccc1,0,0.38652322,6161 -188033,COCC1CCCCC1OS(N)(=O)=O,0,0.22887737,14292 -188049,COC(=O)[C@H](Cc1ccccc1)[C@@H](C)OS(N)(=O)=O,0,0.21449816,15342 -188052,CN1C(c2ccccc2)CCOS1(=O)=O,0,0.24563028,13114 -188053,COCC1CCCC1OS(N)(=O)=O,0,0.23025835,14184 -188059,CC(C)(C)SC(=O)CC1NS(=O)(=O)OC2CCCCC12,0,0.23295604,13980 -188072,CC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.2945034,10136 -188080,NS(=O)(=O)c1cccc2cccnc12,0,0.26695535,11730 -188099,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,0,0.1881746,17394 -188102,COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.12220308,21945 -188133,Cc1noc(C)c1CSc1ccccc1C(=O)OC(C)C(N)=O,0,0.16759855,18944 -188135,CC(=O)Nc1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-],0,0.5340505,2662 -188145,CC(C)(CC(=O)O)CC(=O)O,0,0.15920365,19590 -188150,O=C(NC1CCCc2ccccc21)c1c(F)cccc1Cl,0,0.3922971,5981 -188152,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1,0,0.18713509,17476 -188153,CC(C)CCOP(N)(=O)Oc1ccccc1,0,0.28449544,10703 -188155,CC(CCOS(N)(=O)=O)c1ccccc1,0,0.21502447,15302 -188156,CC1CC(c2ccccc2)NS(=O)(=O)O1,0,0.2126775,15474 -188178,CCN(CC)S(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.31675485,8962 -188209,CC(C)[C@@H](C(=O)O)N(Cc1cccc(CN([C@H](C(=O)O)C(C)C)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.17869122,18116 -188223,COC(=O)C(NC(=O)CCC(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1,0,0.17966487,18041 -188228,O=C(c1ccc(Br)o1)N1CCN(CCOc2ccccc2)CC1,0,0.12923679,21527 -188231,O=C(Cn1cnc2ccccc2c1=O)c1ccc(OC(F)F)cc1,0,0.28141516,10885 -188241,COC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(C(=O)OC)cc1,0,0.23697536,13709 -188247,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1,0,0.22282682,14768 -188296,CCCN1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.19831511,16601 -188297,CC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1,0,0.23847033,13622 -188302,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09732448,23082 -188330,Cc1ccccc1C(OCC(O)CN1CCC(C(N)=O)CC1)c1ccccc1,0,0.15605572,19800 -188355,COC(=O)c1cc(CNC(=O)CCCSc2ccccc2)ccc1OC,0,0.18424846,17706 -188357,Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1C,0,0.15588179,19816 -188367,NS(=O)(=O)OCCCc1ccccc1,0,0.22228234,14805 -188372,CC(=O)CC1NS(=O)(=O)OCC1Cc1ccccc1,0,0.18281616,17818 -188383,CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)s2)n1,0,0.17195061,18625 -188395,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(C)c1ccccc1,0,0.39463234,5900 -188397,CCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccc(C)cc2)c1C,0,0.5370599,2614 -188407,COc1ccc(CC(=O)Oc2cc(C)ccc2C)cc1,0,0.34487253,7685 -188412,CCOc1ccc(CN(C)C(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.121182084,22000 -188425,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccccc2F)c1,0,0.37624216,6504 -188438,CN(C)C(CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1,0,0.29369706,10182 -188453,Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1O,0,0.2933304,10200 -188455,CC(=O)NC(CC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)c1ccccc1,0,0.19714849,16706 -188464,O/N=C(\c1ccccc1)C(O)c1ccccc1,0,0.36638433,6872 -188476,O=C(NCc1ccc(F)cc1)c1cnc(Cl)c(Cl)c1,0,0.16538034,19112 -188490,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.29160815,10307 -188492,CC(C)=NOCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O,0,0.3519888,7392 -188496,COc1ccc(CC(=O)NC(c2ccccc2)c2ccc(C)cc2)c(OC)c1,0,0.5766018,2003 -188499,Fc1cccc(Cl)c1CSC1=NCCS1,0,0.19904663,16556 -188502,NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1,0,0.11694916,22231 -188560,CCc1ccc(OCC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1,0,0.22444773,14627 -188562,CC(OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(N)=O,0,0.37036294,6715 -188572,CCOc1ccc(C(=O)Cn2cnnc2C#N)cc1,0,0.1523373,20056 -188595,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)cn2)cc1,0,0.40617755,5538 -188606,CC(C)CC1COC(=O)N1,0,0.23276995,13994 -188638,N#Cc1cccnc1NCCOc1ccc(Cl)cc1,0,0.27832577,11064 -188644,O=C(Cn1c(CCCO)nc2ccccc21)Nc1ccccc1-c1ccccc1,0,0.40667984,5523 -188657,CCCCOP(=O)(OCCCC)C(Nc1ccc(C(=O)OCC)cc1)c1ccncc1,0,0.29447478,10140 -188724,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccccc1F,0,0.27151033,11473 -188744,CC(C(=O)Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.24540901,13130 -188745,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)CC1,0,0.07556592,23765 -188758,Cc1cccc(N/N=C/c2ccc(C)s2)c1,0,0.7315883,625 -188761,COc1cc(C(=O)N2CCNC(=O)C2)cc(OC)c1C,0,0.25139755,12696 -188770,CCN(CC)S(=O)(=O)c1ccc(NC2CCN(Cc3ccccc3)CC2)nc1,0,0.28600025,10606 -188786,CCCCN(C(=O)c1cccc(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.11468967,22346 -188787,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(Cl)c1Cl,0,0.16093798,19461 -188799,COc1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1,0,0.40930578,5449 -188808,COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1,0,0.40043852,5729 -188809,O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16481829,19166 -188833,COc1ccccc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12,0,0.72131723,673 -188837,Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,0,0.6141355,1559 -188861,COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccccc3OC)n2)c1,0,0.64633244,1223 -188868,COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(C)cc2)cc1,0,0.30286348,9667 -188869,O=C(CC(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.28233412,10820 -188893,COc1ccc(CN2CCN(C(C)C(=O)NC(C)c3ccc(F)cc3)CC2)cc1F,0,0.17946054,18051 -188896,COc1cc(CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.30622688,9481 -188901,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1F,0,0.18352766,17763 -188914,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NC(C)(C)C)C2=O)cc1,0,0.22457574,14614 -188915,COc1ccccc1NC(=O)CC1CCCC1,0,0.21535604,15269 -188923,COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1OC,0,0.1640117,19231 -188938,COc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O,0,0.72005105,679 -188940,Fc1ccc(Nc2ncnc3sccc23)cc1,0,0.39760536,5800 -188942,O=C(Nc1ccccc1N1CCOCC1)c1ccc(OCc2cscn2)cc1,0,0.4083515,5475 -188950,COc1cc(CCC(=O)Nc2nccs2)cc(OC)c1OC,0,0.45230225,4349 -188955,CC(C)N(C(=O)COC(=O)c1cccc(N(C)C)c1)c1ccccc1,0,0.19410488,16928 -188981,O=S(=O)(/C=C/c1ccccc1)N1CCNCC1,0,0.46982968,3933 -188984,COCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.2623382,12011 -188996,CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2)c(=O)[nH]c1=O,0,0.17672889,18287 -189033,COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.19985768,16499 -189036,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1O,0,0.24346246,13266 -189046,COc1cc(CCC(=O)NCc2ccc(F)cc2)cc(OC)c1OC,0,0.36693943,6850 -189049,COc1cc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.68874973,886 -189065,COc1ccccc1CNC(=O)COc1cccnc1[N+](=O)[O-],0,0.23487005,13853 -189070,Cc1nc2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2s1,0,0.24500647,13154 -189081,CN(C)S(=O)(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1,0,0.18726577,17461 -189087,C/C(=N\Nc1nncc2ccccc12)c1cccc(OC(F)F)c1,0,0.44323742,4549 -189104,COc1ccc(NC(=O)c2ccco2)cn1,0,0.2235989,14708 -189112,COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.3554831,7251 -189135,CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(F)cc1,0,0.14036316,20843 -189140,COc1ccc2cc(C(C)C(=O)N3CCC(C(N)=O)CC3)ccc2c1,0,0.30874997,9357 -189141,CC(=O)NC(CC(=O)NCCOc1ccccc1F)c1ccccc1,0,0.1466688,20441 -189142,Cn1ccnc1SCc1cccc([N+](=O)[O-])c1,0,0.22776414,14386 -189149,COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1,0,0.40165308,5683 -189156,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccsc2)ccc1C,0,0.2790888,11016 -189173,COc1ccc(CCNc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1OC,0,0.39829934,5781 -189176,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.09099588,23318 -189180,N#Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1,0,0.0917415,23288 -189182,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.21902396,15029 -189187,N#Cc1ccc(C(=O)Nn2cnnc2)cc1,0,0.2657004,11806 -189190,CC(C)(C)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.13848369,20946 -189198,CCCn1c(SCC(=O)NC(C)C)nc2sc3c(c2c1=O)CCC3,0,0.22646236,14495 -189199,CC/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccccc1,0,0.508359,3162 -189208,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCC(F)(F)F)C3=O)ccc2c1,0,0.2055842,16005 -189219,N#CC1(P(=O)(c2ccccc2)c2ccccc2)CCCC1,0,0.38876566,6092 -189225,COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1,0,0.16677396,19008 -189259,COc1cc(CCC(=O)OCC(=O)Nc2ccccc2F)cc(OC)c1OC,0,0.21757406,15108 -189261,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1Cl,0,0.2514094,12694 -189304,CN(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccco1,0,0.2416175,13404 -189307,CSc1ccccc1C(=O)N(C)C(c1ccccc1)c1ccccc1,0,0.21643226,15185 -189309,O=C(O)CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1cccs1,0,0.28680146,10557 -189311,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C,0,0.5764735,2005 -189334,CCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC,0,0.33662885,8020 -189350,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(F)F)cc1,0,0.5884759,1859 -189375,COc1ccccc1CCC(=O)NNC(=O)c1ccccc1,0,0.2391324,13568 -189383,COc1ccc(C)cc1NC(=O)c1nn(-c2ccccc2)cc1OC,0,0.51396734,3058 -189389,CC(Sc1nc2sccc2c(=O)n1-c1ccccc1)C(N)=O,0,0.3373262,7983 -189442,COc1ccccc1CNC(=O)N1CCN(c2ccccc2)CC1,0,0.19293928,17034 -189447,O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.2731099,11362 -189459,CCSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.32654062,8478 -189478,Cc1ccc(C)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,0,0.58179194,1945 -189481,OCc1ccccc1N=Cc1cccnc1,0,0.34944147,7488 -189482,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CNCCN(C)C)cc12,0,0.42537794,5003 -189497,CC(=O)c1c(C)[nH]c(C(=O)NCC2CCCCC2)c1C,0,0.24032165,13489 -189502,COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1OC,0,0.31206816,9207 -189508,CN(Cc1ccccc1)C(=O)CN1C(=O)NC(C)(c2ccc(C(C)(C)C)cc2)C1=O,0,0.24189831,13388 -189527,COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1OC,0,0.19154729,17159 -189529,COc1ccc2nc(C)cc(NCc3cccc(C(F)(F)F)c3)c2c1,1,0.6032876,1694 -189538,CC(NC1c2ccccc2-c2ccccc21)c1ccccc1,0,0.7193542,682 -189543,CC(NC(=O)COc1cccnc1[N+](=O)[O-])c1ccc(Cl)cc1Cl,0,0.265313,11826 -189551,COc1ccc2c(c1)c(CC(=O)OCC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.26238772,12010 -189558,CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1,0,0.16087091,19467 -189565,N#Cc1nc(-c2ccccc2)oc1N1CCC(C(N)=O)CC1,0,0.111939,22485 -189567,CC(NC(=O)c1cccc(Cl)c1)C1CC2CCC1C2,0,0.205626,16000 -189571,CC(C)c1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.2601707,12134 -189577,CNC(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,0,0.18074082,17955 -189584,CC(=O)NC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.11045293,22551 -189587,COc1ccc(CNc2ncnc3sccc23)cc1,0,0.48998055,3513 -189595,COc1ccc(-c2cc(C(=O)NCC(c3ccccc3)N(C)C)c3ccccc3n2)cc1OC,1,0.6887788,885 -189613,Cc1cnc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cn1,0,0.26066843,12105 -189616,Cc1ccc(Cl)c2sc(NC(=O)C3CC3)nc12,0,0.4076007,5494 -189629,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1c(F)cccc1Cl,0,0.3210747,8716 -189643,Cc1nc(SCCC(=O)O)c2cc(-c3ccccc3)sc2n1,0,0.23456605,13868 -189654,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1,0,0.118900366,22129 -189665,Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1,0,0.26930115,11600 -189669,Cc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1,0,0.13193834,21370 -189689,CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C(CC(C)C)C(=O)O)C(=O)C31,0,0.62642115,1424 -189693,N#CCCSc1ccccc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.4762648,3792 -189698,CC(=O)c1ccc(NC2=NCCCS2)cc1,0,0.2727609,11382 -189708,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3cccs3)C2)c1,0,0.07002021,23886 -189709,COc1ccc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2c1,0,0.19347295,16989 -189726,Cc1cc(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.3959698,5847 -189728,Cc1cc(C)cc(NC(=O)CCc2ccc(C)o2)c1,0,0.3457616,7645 -189736,O=C(NCCc1ccc(Cl)cc1)c1ccc(=O)[nH]c1,0,0.26268402,11986 -189739,CCc1ccc2nc(N3CCN(C(=O)C(C)(C)C)CC3)sc2c1,0,0.37874204,6406 -189744,O=C(CCNC(=O)c1ccco1)Nc1cccc(C(F)(F)F)c1,0,0.084764645,23508 -189750,CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.17703715,18264 -189762,O=C(NCCc1ccccn1)c1cc2ccccc2o1,0,0.2658318,11799 -189771,CC(=O)Nc1ccc(-c2csc(NC(=O)CC(NC(C)=O)c3ccccc3)n2)cc1,0,0.25934878,12196 -189783,CCc1cc(=O)[nH]c(SCCc2ccccc2)n1,0,0.22667272,14473 -189796,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O,0,0.15336195,19977 -189797,CNC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.2167233,15165 -189799,CC(=O)N1CCN=C1SCc1cccc(Cl)c1,0,0.23567383,13790 -189802,Cc1ccc(CC(=O)Nc2nnc(-c3ccc(F)cc3)o2)c(C)c1,0,0.20986989,15685 -189808,CC1CCN(c2ccc(-c3cccc(NC(=O)C(F)(F)F)c3)nn2)CC1,0,0.11849271,22148 -189811,Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1,0,0.120511934,22046 -189821,O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1F,0,0.437566,4682 -189840,COc1cc2ccccc2cc1C(=O)Nc1nc(C)c(C(C)=O)s1,0,0.67919517,957 -189854,NC(=O)C1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1,0,0.12719484,21650 -189867,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.18595034,17562 -189868,CCOC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O,0,0.14893246,20304 -189872,COc1ccc(-n2nc3c(c2NC(=O)CBr)CSC3)cc1,0,0.21445869,15346 -189879,CCCC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)c(OC)c3)c2n1,0,0.1980065,16630 -189892,NC(=O)c1ccccc1NC(=O)CC1(CC(=O)O)CCCC1,0,0.11960719,22084 -189896,O=C(O)c1cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)ccc1Cl,0,0.08749991,23424 -189901,COc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.13569218,21151 -189933,O=C1NC(=O)C2(CCCc3ccccc32)N1,0,0.19779913,16644 -189943,CCCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.1336048,21282 -189944,CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.15494166,19877 -189952,CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.18530391,17622 -189953,CC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.16107555,19452 -189977,CCOc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1,0,0.65317416,1170 -189981,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccccc12,0,0.5132259,3078 -189987,Cc1nn(C)c2ncc(C(=O)c3ccccc3O)cc12,0,0.49939698,3340 -189990,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,0,0.32174012,8689 -189993,CN(C)C(=O)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.8084185,259 -190007,COc1ccccc1CN(C)CC(=O)Nc1cccc2ccccc12,0,0.47170505,3884 -190008,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCc1ccccc1,0,0.40300095,5641 -190023,O=C(O)C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1,0,0.46298364,4103 -190026,N#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F,0,0.17663503,18293 -190028,COc1ccc(C(CNc2ccc(C(F)(F)F)cn2)N(C)C)cc1OC,0,0.3658131,6885 -190044,CCC(C(=O)OCC(=O)N1C(C)CCCC1C)c1ccccc1,0,0.23591848,13773 -190060,COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.34321633,7747 -190067,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2F)c1C,0,0.24915534,12858 -190068,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCn2ccc3ccccc32)cc1,0,0.24776569,12964 -190093,COC(=O)c1cc(OCC(=O)NC2CCCc3ccccc32)cc(C(=O)OC)c1,0,0.31496632,9060 -190096,O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)Nc1ccc(-c2ccccc2)cc1,0,0.17445031,18452 -190126,Cn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O,0,0.20344774,16185 -190133,COc1cc(CC(=O)NCC(C)(C)N2CCOCC2)cc(OC)c1OC,0,0.2687028,11628 -190146,O=C(O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.10137027,22926 -190148,OCCOCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.4530394,4328 -190154,CCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.23639493,13742 -190178,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,0,0.31297573,9154 -190201,Cc1ccc(CNS(=O)(=O)c2ccc(C)s2)cc1,0,0.29272166,10243 -190208,CCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.14403489,20611 -190225,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2C)c(=O)[nH]c1=O,0,0.12138668,21988 -190248,N#Cc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccccc2)cc1,0,0.36188817,7022 -190254,COC(=O)c1cc(CNC(=O)CC(C)c2ccccc2)ccc1OC,0,0.24055012,13475 -190255,O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccncc1,0,0.38177744,6307 -190264,COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.16790558,18919 -190267,CC(C)(C)c1ccc(C2(C)NC(=O)NC2=O)cc1,0,0.2898782,10390 -190273,CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1,0,0.20981024,15697 -190281,CCCCn1c(N)c(N(CC)C(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.22988822,14214 -190290,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F,0,0.26200277,12034 -190296,COc1cccc(CC(=O)NC2CCSc3ccccc32)c1,0,0.26669082,11748 -190328,COc1ccccc1N1CCN(CC(O)c2ccccc2)CC1,0,0.39345387,5934 -190331,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.3291219,8357 -190336,CC1CC(C)CN(C(=O)Cn2nnc(-c3ccc(Br)cc3)n2)C1,0,0.0490978,24113 -190344,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1cnc(Cl)c(Cl)c1,0,0.16674414,19012 -190360,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2C)o1,0,0.38411355,6233 -190365,Cc1cc(OC(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.6465096,1220 -190392,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C,0,0.77098817,414 -190396,CN(C)C(CNC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,0,0.29612768,10057 -190398,CCCS(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.32928196,8353 -190403,Cc1cc(OC(=O)c2ccccc2Br)c([N+](=O)[O-])c(=O)[nH]1,0,0.48186165,3673 -190406,O=C(CCNC(=O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,0,0.11434733,22366 -190441,O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1,0,0.27627066,11187 -190454,CC(SC1=NCCN1S(C)(=O)=O)c1ccccc1,0,0.25028774,12771 -190458,O=C(OCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl,0,0.1696408,18783 -190464,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.34139073,7820 -190475,CCCC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.20777561,15836 -190480,CC(C)NC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.2149011,15313 -190481,CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.25369576,12531 -190491,CCSc1nnc2ccc(-c3ccc(C)cc3)nn12,0,0.27099335,11504 -190502,Cc1ccc(NC(=O)CN(C)C(=O)Nc2ccc(C)cc2)cc1,0,0.10033751,22968 -190508,Cc1ccc(N2C(=O)CC(=O)NC2=O)c(C)c1,0,0.4151456,5275 -190550,COc1cc(NC(=O)CN2CCCCCC2)cc(OC)c1,0,0.12424107,21832 -190555,COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O)c1,0,0.19213913,17099 -190561,C=CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.2415441,13413 -190571,COc1ccc(NC(=O)CC(NC(C)c2ccccc2)C(=O)O)cc1,0,0.16819017,18894 -190586,CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.2752674,11249 -190599,COCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.20137842,16368 -190601,COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)NCC2,0,0.5014926,3294 -190604,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.18080126,17953 -190608,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.24741484,12997 -190613,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)o2)cc1OCC,0,0.20073344,16413 -190616,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccncc1,0,0.15137406,20127 -190627,CCOc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1,0,0.36995566,6732 -190628,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F,0,0.14188445,20759 -190630,COc1ccc(OC)c(N2C(=O)CC(=O)NC2=O)c1,0,0.46689665,4013 -190634,COc1ccc(N2CCN(C(CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1,0,0.21183564,15529 -190647,O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(F)c(F)cc1Cl,0,0.33514464,8092 -190649,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCCCC2)cc1,0,0.19595441,16793 -190656,Cn1ncc2c(N3CCCCC3)nc(NCCCO)nc21,0,0.24289696,13302 -190681,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.24856985,12903 -190717,COC(=O)c1ccsc1NC(=O)CCc1ccccc1,0,0.20504425,16045 -190733,OC(CNCCc1ccc(Cl)cc1)COc1cc(Cl)ccc1Cl,0,0.57613593,2010 -190736,O=C(NNC(=O)c1ccccc1OCc1ccccc1)c1ccccc1F,0,0.35494047,7270 -190740,CCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.20464528,16073 -190773,COC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,0,0.36156088,7035 -190776,CCN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1OC,0,0.1369891,21064 -190778,CC(O)CNc1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.5557777,2306 -190811,CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.20207049,16300 -190814,Oc1ccccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3066737,9460 -190816,Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1,0,0.17135899,18662 -190818,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC2CC(C)OC2=O)c1,0,0.27360064,11337 -190826,C/C(N)=C(/C#N)C(=O)COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,0,0.11104884,22526 -190831,COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)NCC2,0,0.50628155,3198 -190839,Cn1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c(=O)n(C)c1=O,0,0.20071056,16416 -190849,Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C)c1,0,0.5172118,2987 -190854,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCCCC1,0,0.08414006,23528 -190859,Cc1cc(C)cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1,0,0.5150695,3031 -190878,CN(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.30653384,9467 -190886,CCc1ccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1,0,0.18472575,17673 -190888,CCCC(=O)N(Cc1cccnc1)c1nc2c(OC)ccc(Cl)c2s1,0,0.46261945,4114 -190896,CCCC(=O)N1CCN(c2nc3c(OC)ccc(Cl)c3s2)CC1,0,0.33678454,8012 -190922,CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1,0,0.11973065,22080 -190929,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC,0,0.31104437,9248 -190937,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C(F)(F)F,0,0.17865327,18120 -190955,CN(C)C(CNC(=O)CCc1nc2ccccc2s1)c1ccccc1,0,0.22971901,14230 -190969,COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1,0,0.2063105,15952 -190972,Cc1ccc2c(c1)N(CCCC(=O)NCCCN1C(C)CCCC1C)C(=O)CO2,0,0.078820184,23683 -190975,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(F)cc1,0,0.21892928,15037 -190994,CN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.2727111,11386 -191012,O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccc(Cl)cc1,0,0.095529705,23153 -191026,C=C(C)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.17240041,18598 -191036,CC(C)CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.16310145,19293 -191068,O=C(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(O)cc1O,0,0.23048797,14168 -191077,CC(C)CN(CC(C)C)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.16023125,19514 -191084,CC(C)c1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.23351432,13944 -191095,OCc1cccc(Nc2ncnc3sc4c(c23)CCCCC4)c1,0,0.5677805,2129 -191099,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(c3ccccc3)N(C)C)CC2)c1C,0,0.28930053,10421 -191122,Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.14708085,20414 -191129,C=CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.16907248,18834 -191140,CCCn1ncc2c(Nc3ccc(C)c(C)c3)ncnc21,0,0.2754275,11242 -191155,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCc3ccc(Cl)cc3)cc2s1,0,0.14419612,20604 -191156,Cc1c(NC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.26451024,11877 -191158,Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1,0,0.5007959,3301 -191173,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.22289522,14764 -191179,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1OC,0,0.21279491,15467 -191209,CS(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2326981,14000 -191211,COc1ccc(OC)c(NC(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1,0,0.19069216,17221 -191215,CC1CCCC(NC(=O)c2ccc3snnc3c2)C1C,0,0.1555497,19838 -191225,COc1ccccc1CNC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.22305985,14743 -191235,Cc1nnc(NC(=O)c2cc3ccccc3o2)s1,0,0.42892095,4919 -191244,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1,0,0.09845491,23030 -191250,O=C(Nc1ccccc1F)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.14365646,20649 -191286,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.19050185,17234 -191313,O=C(NCc1ccccc1F)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.1270209,21660 -191326,CC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)c2csnn2)c1,0,0.17530777,18388 -191353,Cc1cccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1,0,0.19267996,17057 -191354,CC(C)C(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.06832099,23919 -191359,COc1cccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.16330399,19277 -191380,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.27087379,11512 -191393,O=C(CN(C(=O)c1csnn1)c1cccc(Cl)c1)NC1CCCC1,0,0.26458982,11871 -191396,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)c(OC)c1,0,0.3565522,7210 -191420,COc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.1854395,17610 -191422,Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,0,0.086433545,23456 -191427,CCCc1nnc(SCC(=O)NC2CCCCC2)n1CCOC,0,0.1164712,22259 -191437,COc1ccc(NC(=O)N2CCCC(C(=O)Nc3cccc(C)c3C)C2)cc1,0,0.264747,11862 -191454,COc1ccccc1NC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.13113339,21415 -191456,CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.11707391,22230 -191461,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCCCC1,0,0.1666859,19018 -191466,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c1C,0,0.32204574,8678 -191488,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.27160585,11463 -191489,CCC(C)(C)NC(=O)C(C(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.12199868,21950 -191491,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccc1,0,0.23998845,13513 -191492,COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.16246833,19346 -191499,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.19656762,16744 -191506,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1,0,0.10865243,22622 -191523,COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.20809352,15810 -191530,COc1cccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)c1,0,0.10449651,22800 -191531,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)cc1,0,0.24269368,13321 -191569,O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.32982257,8330 -191572,CC(C)C(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1,0,0.1140348,22384 -191575,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.22411786,14659 -191587,COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)NCc1ccc2c(c1)OCO2,0,0.21147245,15560 -191599,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1,0,0.21599495,15217 -191600,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(C(=O)O)cc1,0,0.21002011,15672 -191610,Cc1cc(C)cc(NC(=O)CSc2nnnn2-c2cccnc2)c1,0,0.1675269,18951 -191622,O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2O/C1=N\O,0,0.35986096,7109 -191626,Cc1ccc(S(=O)(=O)NCCn2nc(C)cc2C)cc1,0,0.21921095,15009 -191627,COc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)cc1,0,0.30216223,9711 -191648,Cc1ccc2nc(SCC(=O)NC3CCCC3)[nH]c2c1,0,0.14225928,20744 -191663,Cc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1,0,0.5807492,1957 -191671,COC(=O)c1c(C(=O)OC)c(-c2ccc(OC)cc2)n2c1CS(=O)(=O)C2,0,0.4535965,4320 -191681,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccccn2)c1,0,0.17588362,18342 -191690,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccncc1,0,0.16931441,18807 -191693,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccccn1,0,0.30479628,9562 -191702,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.21144801,15564 -191705,O=C(O)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.06958636,23891 -191731,COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)C2C)cc1,0,0.25380367,12525 -191740,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.1205484,22043 -191746,NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccccc1O,0,0.6172566,1534 -191749,O=C(NCCCNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.21510379,15293 -191752,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1,0,0.31010628,9292 -191767,COC(=O)[C@@H](NCc1cccc(CN([C@H](C(=O)OC)C(C)C)S(C)(=O)=O)c1)C(C)C,0,0.17019567,18739 -191788,C=CCOc1ccccc1NC(=O)CN1C(=O)CNC1=O,0,0.17410858,18473 -191797,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(CC)CC3)C2)cc1Cl,0,0.24803042,12943 -191801,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.23743072,13684 -191802,Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c(C)c1,0,0.24982446,12811 -191812,COc1ccc(-c2noc(C(C)NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1,0,0.317309,8931 -191819,O=C(O)c1ccc(Cn2c(=S)[nH]c3cc(Cl)ccc3c2=O)cc1,0,0.20697373,15900 -191830,CC(C)OC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1,0,0.13080074,21434 -191838,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3cccc(F)c3)nc2s1,0,0.24830432,12923 -191847,Cc1ccccc1-c1noc(C(C)NC(=O)c2ccco2)n1,0,0.38361838,6252 -191851,CSc1nnc(C2CCCN(CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C,0,0.0801976,23650 -191869,Cc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.13719712,21041 -191873,COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O,0,0.7843605,353 -191881,Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1C,0,0.17627497,18318 -191883,CCC(C)NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)c(-c2cc(OC)c(OC)c(OC)c2)n1,0,0.3922822,5982 -191884,O=C(O)COc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1,0,0.3817778,6306 -191912,O=C(Nc1cccnc1Cl)c1cccs1,0,0.3247373,8562 -191913,Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C,0,0.06948224,23893 -191915,COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1,0,0.2729632,11371 -191930,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccccc1OC,0,0.16178417,19395 -191940,O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3)o2)cc([N+](=O)[O-])c1,0,0.5372979,2608 -191947,NNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.32767913,8424 -191961,O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1,0,0.20702124,15894 -191965,CCOc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1,0,0.3604512,7095 -191969,OCCNCCO,0,0.30201828,9724 -191986,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1,0,0.35925227,7129 -191989,CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.20402224,16129 -191994,Oc1ccc(-c2nccc(-c3ccc(Br)cc3)n2)cc1,0,0.50398076,3252 -191996,N#Cc1ccc(-c2nc3ccc(Br)cc3c(=O)n2O)cc1,0,0.6198559,1494 -191999,CCNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.29671094,10031 -192000,Cc1cc(C)n(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1,0,0.45493716,4292 -192018,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.090306886,23335 -192023,CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1,0,0.13745289,21023 -192061,C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.22635476,14504 -192062,N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.49874467,3349 -192069,O=C(NC1CC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.17882448,18102 -192077,O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(O)cc1,0,0.5212975,2906 -192080,CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.31192753,9212 -192106,COCc1cc(C)n(CC(=O)NCC2CCCO2)c(=O)c1C#N,0,0.2600134,12143 -192112,COc1ccc(CCNC(=O)c2ccc(COc3ccccc3OC)o2)cc1,0,0.35994193,7107 -192116,CCCCN(C)CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12,0,0.5123676,3099 -192119,Cc1ncc(CO)c2cc(C(=O)Nc3cccc(F)c3)c(=Nc3cccc(C(N)=O)c3)oc12,0,0.38050798,6350 -192130,O=C(NC1CCCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1,0,0.17490815,18421 -192143,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.0880854,23410 -192149,COc1cc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)C3)cc(OC)c1OC,0,0.32545155,8531 -192166,COc1ccc(C(=O)Nc2ccc(-c3n[nH]c(=S)o3)cc2)cc1OC,0,0.43007368,4895 -192174,COc1ccc(OC)c(N=Cc2c(O)[nH]c(=O)[nH]c2=O)c1,0,0.38140747,6314 -192178,COc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2cccs2)cc1,0,0.535998,2633 -192180,CN(C)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.30980024,9306 -192184,O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)O)ccc1-2,0,0.25288022,12583 -192189,COc1ccc(OC2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1,0,0.17798609,18175 -192237,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c2=O)cc1,0,0.5993215,1742 -192239,COc1ccc(CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1OC,0,0.5660473,2153 -192245,COc1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.42949757,4911 -192251,COc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1,0,0.569375,2103 -192265,NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1,0,0.3491194,7503 -192266,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)cc1,0,0.17218347,18610 -192273,CCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21,0,0.27109915,11500 -192274,CC(=O)Nc1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.31439635,9084 -192289,COc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.20793948,15820 -192291,COC(=O)c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.5145858,3045 -192301,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1F,0,0.15024151,20203 -192305,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Cl)ccc1O,0,0.9058165,50 -192359,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1,0,0.29229334,10274 -192363,CCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C,0,0.3359034,8052 -192364,CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.1598915,19536 -192367,CCc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.3378513,7960 -192386,COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)no2)cc1,0,0.52045405,2917 -192395,Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccc(C(C)(C)C)cc1)C2,0,0.342679,7771 -192396,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(CCCO)nc2N1,0,0.25005525,12793 -192423,CCOC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O,0,0.28073472,10925 -192428,COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1,0,0.6610078,1095 -192462,O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1,0,0.53960127,2570 -192505,COCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.19140545,17172 -192514,COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.10514073,22769 -192520,COc1ccc(C=O)cc1CSc1ncccc1C(=O)O,0,0.29383585,10174 -192523,CCN(c1ccc(F)cc1)S(=O)(=O)c1cccc2nsnc12,0,0.20766659,15845 -192530,COc1ccccc1COc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C,0,0.36376908,6940 -192540,COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC,1,0.505404,3223 -192552,NS(=O)(=O)c1ccc(CCNC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.23216914,14044 -192556,CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)nc2cc(S(N)(=O)=O)ccc21,0,0.13611272,21114 -192558,N#Cc1ccc(S(=O)(=O)NC2CC2)cc1,0,0.2947413,10123 -192589,CCOc1cc(C=O)ccc1OCCn1c([N+](=O)[O-])cnc1C,0,0.52767015,2783 -192594,CN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.15296113,20011 -192599,NS(=O)(=O)c1cccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.095579244,23149 -192604,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccc(Cl)cc1Cl,0,0.18590018,17567 -192605,CCOC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.13589804,21125 -192640,O=C(Nc1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1,0,0.4940348,3435 -192647,O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1,1,0.96829367,13 -192664,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,0,0.53635323,2627 -192687,C/C(=N\NC(=O)c1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1,0,0.6540969,1163 -192689,Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,0,0.41197404,5362 -192692,O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(F)cc1)CC2,0,0.28857914,10457 -192698,CC(CCc1ccccc1)NC(=O)C(Cc1ccccc1)NC(N)=O,0,0.26880652,11621 -192699,Cc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1Cl,0,0.22393177,14680 -192715,Cc1cc2cc(CCNC(=O)CCCc3ccccc3)c(=O)[nH]c2cc1C,0,0.2203224,14937 -192727,CC(=O)Nc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1,0,0.22386554,14685 -192729,NC(=O)N/N=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.55143714,2378 -192731,CCOC(=O)c1sc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C,0,0.5093005,3150 -192733,Cc1ccccc1CSc1[nH]c(=O)ncc1C,0,0.22013924,14949 -192745,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.24790853,12955 -192760,Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2cc1C,0,0.35916975,7130 -192777,Cc1cnc(=O)[nH]c1SCc1ccccc1F,0,0.12238394,21932 -192780,Cc1cnc(=O)[nH]c1SCc1ccc([N+](=O)[O-])cc1,0,0.19219272,17096 -192795,COC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.12302664,21897 -192808,Cc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1,0,0.20985235,15690 -192826,NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1,0,0.17052473,18718 -192860,CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.25369576,12532 -192864,O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.1863187,17543 -192900,CC(=O)N1CCC(C(=O)NCCOc2ccc(C)cc2)CC1,0,0.14908867,20290 -192940,O=C(NCCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,0,0.348384,7537 -192941,CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.39934883,5753 -192956,COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.30323756,9642 -192970,N#CCSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.38342065,6260 -192976,NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl,0,0.49439836,3429 -192995,O=C(O)c1ccc(/C=C2\COc3ccccc3C2=O)cc1,0,0.70436347,765 -192999,COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1,1,0.75374275,496 -193041,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.5911906,1821 -193042,COc1ccccc1NC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0,0.46678162,4015 -193079,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1,0,0.20552114,16008 -193098,O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1,0,0.48953506,3520 -193118,NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.19722015,16699 -193125,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1,0,0.52610266,2815 -193130,COc1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1OC,0,0.061280027,24014 -193147,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1,0,0.17766334,18208 -193156,CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(N)=O,0,0.23502626,13842 -193157,COc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)c3ccccc3n2)cc1,0,0.6470296,1214 -193165,Oc1ccccc1N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,0,0.1464396,20454 -193172,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Br,0,0.48612568,3583 -193179,CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)c(N)c1,0,0.56153554,2221 -193180,Cc1ccc(C)c(C2C(=O)c3ccccc3C2=O)c1,0,0.76042,459 -193184,COC(=O)c1cc(-c2ccccc2)nc2nc(SC)[nH]c(=O)c12,0,0.46046567,4160 -193186,O=C(NCc1cccc(CNC(=O)Nc2cccc(O)c2)c1)Nc1cccc(O)c1,0,0.43648055,4710 -193191,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.20051502,16435 -193192,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1OC,0,0.29833344,9936 -193201,CCOc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1O,0,0.85482126,129 -193208,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C#N)cc1,0,0.5790699,1977 -193216,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.13008863,21467 -193236,CCCOc1ccc(NC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1OCCC,0,0.25013098,12786 -193246,CCOc1ccc2nc(SCC(=O)c3ccc(O)cc3O)sc2c1,0,0.61983776,1495 -193251,CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1,0,0.19521609,16845 -193252,Nc1cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)ccc1Cl,0,0.16769113,18933 -193255,COc1ccccc1CNC(=O)c1cc(C)nc2ccccc12,0,0.3893003,6073 -193265,CCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1O,1,0.6708326,1012 -193277,CC(=O)c1cccc(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccc(F)cc2)c1,0,0.10202502,22902 -193278,COc1ccccc1-n1cnnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.27733976,11123 -193297,COc1ccc(CCNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.11257118,22454 -193305,COc1cccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC,0,0.3497722,7478 -193308,NC(N)=NN=C1c2ccccc2-c2ccccc21,0,0.64328504,1252 -193311,COc1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1,0,0.5403902,2558 -193330,COc1cc(CCC(=O)Nc2sccc2C#N)cc(OC)c1OC,0,0.55682105,2288 -193333,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1,0,0.19025618,17251 -193336,O=C(N/N=C/c1ccc(F)cc1)c1cc[n+]([O-])cc1,0,0.44913787,4421 -193345,CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C,0,0.77816445,378 -193393,CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.39509827,5886 -193395,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(F)c(F)c1,0,0.1578432,19675 -193417,COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(OC)c1,0,0.5378433,2598 -193439,Cc1ccc(S(=O)(=O)Nc2nc3ccc(N)cc3s2)cc1,0,0.46506283,4060 -193453,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.15680909,19741 -193464,CC(NC(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)no1,0,0.20606051,15969 -193466,Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)s2)cc1,0,0.20323792,16202 -193495,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl,0,0.1623286,19356 -193498,CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.20648617,15931 -193508,Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1,0,0.49787912,3367 -193513,O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccccc1,0,0.16686557,19000 -193514,Cc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1,0,0.13523638,21177 -193523,COc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc3ccccc23)n1,0,0.3352157,8088 -193531,Cc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1,0,0.1672211,18973 -193534,CC(=O)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.23906317,13574 -193545,COc1cc(NC(=O)COc2ccccc2)ccc1NC(=O)c1ccco1,0,0.20408407,16120 -193559,Cc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13819164,20970 -193581,Cc1cccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1,0,0.2020886,16297 -193584,O=C(NC1CCCC1)c1cc(-c2ccccc2)on1,0,0.30516845,9544 -193586,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)c1,0,0.12056332,22042 -193598,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,0,0.29759288,9977 -193624,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)c1,0,0.21032888,15643 -193647,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.10671225,22703 -193674,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.10684912,22697 -193705,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1,0,0.26393768,11917 -193716,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1cccc(F)c1,0,0.40687588,5514 -193717,CCN1C(=NCCCCO)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.1314085,21396 -193728,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1,0,0.16717786,18976 -193730,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.45401272,4312 -193738,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.13775909,21000 -193749,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CCO)CC(=O)N23)o1,0,0.14362861,20651 -193759,CCCCNCC(=O)N1[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]2[C@]1(C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.117790185,22189 -193769,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.120672144,22038 -193799,CCCCCCc1ccc(N2C[C@H](CCCCC)[C@@H](CC(=O)NCc3ccc(OC)cc3)C2=O)cc1,0,0.24479872,13170 -193823,O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1cccc(C(F)(F)F)c1)O3,0,0.17070965,18701 -193827,Cc1ccc(CN2[C@@H]3c4ccccc4C[C@@H]3OCCS2(=O)=O)cc1,0,0.2428744,13306 -193846,O=S1(=O)CCOCCCN1Cc1ccccc1Br,0,0.20374537,16156 -193848,COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.24601668,13095 -193852,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1,0,0.18517287,17634 -193857,CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1,0,0.2207298,14911 -193858,CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.082728386,23583 -193872,Cc1ccccc1CN1[C@@H]2c3ccccc3C[C@@H]2OCCS1(=O)=O,0,0.38502392,6206 -193888,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(C(F)(F)F)c1,0,0.16388646,19239 -193907,CCCn1c(C2CCCN2c2nc(-c3ccc(OC)cc3)cs2)nc2ccccc21,0,0.5327355,2689 -193908,CCCn1c(C(C)Nc2nc(-c3ccc(C)cc3)cs2)nc2ccccc21,0,0.5536961,2341 -193922,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccco1,0,0.16559906,19097 -193928,COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1,0,0.19230759,17083 -193932,CCN(CC)c1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1,0,0.35441843,7295 -193936,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1-c1ccccc1,0,0.54177654,2537 -193937,Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.6079814,1632 -193952,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2)o1,0,0.19958635,16514 -193955,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1,1,0.1529562,20012 -193958,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1,0,0.08624004,23466 -193960,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(C)Cc2ccccc2)o1,0,0.2446339,13179 -193970,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.16585739,19080 -193995,COC(CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)OC,0,0.08303989,23576 -193998,O=C(NCC1CCCO1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.19461912,16889 -194022,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)cc1,0,0.10065577,22959 -194034,Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1,0,0.22741894,14410 -194037,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3OC)ccc21,0,0.26366514,11938 -194045,Cc1nn(Cc2noc(C(=O)NCCc3ccccn3)n2)c(C)c1Br,0,0.34523106,7670 -194047,O=C(c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1)N1CCCC1,0,0.25872955,12241 -194060,O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccccc3)c(=S)[nH]c2c1,0,0.28872734,10452 -194071,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1,0,0.25449076,12490 -194073,CCCN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc32)CC1,0,0.11289711,22430 -194101,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O,0,0.2888284,10447 -194105,CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.08624707,23464 -194114,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.3375691,7971 -194123,CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.40348879,5621 -194125,COCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.08527572,23496 -194140,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccc(OCC)c(OCC)c2)c1N,0,0.15311599,19996 -194141,COc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1,0,0.44180098,4588 -194155,Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.40132096,5690 -194172,CC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1,0,0.21434869,15352 -194174,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.08528926,23495 -194182,COCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12346443,21872 -194184,CCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1,0,0.5978903,1761 -194189,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OC,0,0.4967808,3390 -194193,O=C(Nc1cccc(F)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.33172217,8239 -194199,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1,0,0.16215152,19368 -194200,COCCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.1278885,21611 -194229,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccc(F)cc3)ccc21,0,0.13095929,21424 -194239,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1,0,0.10072575,22958 -194259,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.11444485,22360 -194270,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc21,0,0.123658836,21862 -194276,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(Br)c1,0,0.15979415,19550 -194287,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.20228079,16279 -194288,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.27366185,11334 -194292,CCCCN(C(=O)CCn1c(=O)oc2ccccc21)c1ccccc1,0,0.13231355,21348 -194307,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3624183,6996 -194314,COc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3683648,6793 -194330,COc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1,0,0.7433546,555 -194331,COc1ccc(-c2noc3c2-c2nc(-c4cccc(C)c4)sc2CC3)cc1,0,0.7769327,384 -194333,COc1ccc(-c2noc3c2-c2nc(-c4ccc(Cl)cc4)sc2CC3)cc1,0,0.7541813,493 -194363,O=C(CNC(=O)c1cccs1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.3151562,9049 -194368,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.20256294,16257 -194371,COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.21356378,15409 -194374,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.21528357,15278 -194388,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.1045422,22797 -194395,COc1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1,0,0.14089474,20811 -194396,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(F)ccc3F)c(C)o2)cc1,0,0.1686404,18865 -194404,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(C)cc3)c(C)o2)cc1OC,0,0.17031889,18734 -194418,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccccc2)c1,0,0.33359754,8164 -194419,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1,0,0.61699533,1535 -194421,COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1,0,0.38943407,6065 -194426,O=S(=O)(/N=C(/NC(=S)Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1,0,0.44732314,4467 -194441,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.13400088,21252 -194442,CCCCSCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.20438987,16096 -194443,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.2314347,14105 -194444,O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.29467872,10130 -194455,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NC1CC1,0,0.108224176,22642 -194459,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1,0,0.15977196,19552 -194464,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC(C)C3)c(C)o2)cc1OC,0,0.11007027,22565 -194469,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCOCC3)c(C)o2)cc1,0,0.07331391,23823 -194471,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCC1,0,0.09697429,23091 -194510,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccccc2C)cc1,0,0.34513012,7673 -194533,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.18174303,17900 -194536,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1OC,0,0.082043216,23601 -194542,COc1cccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(C)cc3)c(C)o2)c1,0,0.12540287,21760 -194556,CCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.1371709,21044 -194558,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3Br)c(C)o2)c1,0,0.1684052,18879 -194561,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCCCC2)c(C)o1,0,0.1121731,22473 -194567,Cc1ccccc1CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc21,0,0.46739233,3995 -194573,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1cccc(F)c1,0,0.4141276,5306 -194582,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.117425956,22211 -194597,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22432753,14641 -194619,CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCC2,0,0.38485926,6211 -194625,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c3nonc23)cc1[N+](=O)[O-],0,0.46396655,4086 -194633,Cc1cc(C)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1,0,0.19154856,17157 -194635,CCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1,0,0.3627648,6975 -194640,O=C1c2ccccc2NC(c2ccccc2F)N1NS(=O)(=O)c1ccccc1,0,0.3086821,9360 -194652,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)c(OC)c1,0,0.5235279,2861 -194667,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2C(C)CCCC2C)C(=O)CO3)CC1,0,0.05359951,24087 -194672,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCCN1CCOCC1,0,0.09721441,23083 -194673,COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c1,0,0.44470578,4512 -194676,CC(C)CN(CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)CC(C)C,0,0.089215755,23369 -194694,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O,0,0.3725502,6638 -194708,COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2,0,0.08645584,23453 -194712,COc1ccc(CCNC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC,0,0.14892131,20306 -194770,COc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(OC)cc1Cl,0,0.39233473,5977 -194772,CCc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.37554094,6539 -194782,Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1,0,0.2621315,12028 -194804,CC(NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.20108327,16390 -194806,Cc1ccccc1Cn1cc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cn1,0,0.39312005,5944 -194808,O=C(Nc1cc(F)ccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.2105905,15624 -194810,Cc1cc(C)cc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.3798465,6369 -194853,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.083302066,23563 -194866,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)cc1,0,0.30008394,9828 -194869,Cc1cccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.22693582,14452 -194873,O=C(NCc1ccc(F)cc1)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.15132286,20134 -194878,Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.1645005,19195 -194881,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.22428855,14646 -194906,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.06243807,24000 -194915,CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.13579555,21135 -194956,COc1ccccc1C1=NOC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,0,0.19138905,17173 -194957,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.33553907,8070 -194965,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1,0,0.095193595,23165 -194982,COc1cccc2cc(C(=O)Nc3ccccc3C)/c(=N/NS(=O)(=O)c3ccccc3)oc12,0,0.31770927,8910 -194988,COc1ccc(-c2noc(N3CCCC(C(=O)Nc4ccccc4F)C3)n2)cc1,0,0.17206164,18618 -194990,COc1cccc2cc(C(=O)Nc3ccccc3Cl)/c(=N/NS(=O)(=O)c3ccccc3)oc12,0,0.47432455,3830 -194996,O=C1c2ccccc2-c2onc3c(N4CCN(CCO)CC4)cc(N4CCN(C(=O)c5ccco5)CC4)c1c23,0,0.6768356,971 -195003,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1OC,0,0.39108825,6015 -195036,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.17033257,18733 -195041,O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.25796065,12306 -195053,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1,0,0.16525999,19129 -195073,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.15561832,19833 -195076,COCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.18187973,17892 -195086,CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.122218795,21944 -195095,O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.19904491,16558 -195109,Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1C,0,0.15625548,19787 -195113,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1,0,0.24853061,12904 -195122,Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCC3CCCO3)o2)cc1,0,0.1788672,18099 -195123,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccs1,0,0.46172518,4127 -195132,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)c(OC)c1,0,0.3949006,5891 -195135,COc1ccc(NC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1OC,0,0.19624358,16762 -195143,CCOC(=O)C1CCCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)C1,0,0.11934493,22103 -195146,O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(F)c1,0,0.13132423,21404 -195165,COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.20559499,16004 -195178,CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.38913527,6081 -195185,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)c(Cl)c3)c(=O)c3ccccc23)CC1,0,0.124848284,21796 -195196,COc1ccc(C)cc1NC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O,0,0.15051961,20186 -195206,COc1ccc(C)cc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.10843389,22633 -195212,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(CC)Cc3ccccc3)c21,0,0.20145057,16363 -195222,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCC1)C(=O)CO2,0,0.09660496,23102 -195231,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3)c21,0,0.21179879,15534 -195248,CCN(CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12)c1cccc(C)c1,0,0.13190623,21374 -195251,CCc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.17009167,18747 -195257,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12,0,0.30984515,9305 -195270,CC1CC(C)CN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1,0,0.11470307,22343 -195273,CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.0809535,23626 -195295,CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1,0,0.258147,12293 -195298,COc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1OC,0,0.15908527,19601 -195312,COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.27405375,11309 -195318,Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)c1,0,0.2585483,12257 -195320,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCOCC4)c3c2=O)CC1,0,0.16626841,19054 -195332,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O,0,0.14239985,20730 -195335,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.20857275,15778 -195354,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12667145,21680 -195357,Cc1cccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3ccccc32)c1,0,0.11868513,22139 -195425,CCc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.60568905,1659 -195433,O=C(NCCN1CCOCC1)c1cc(-c2cccc(Cl)c2)on1,0,0.23323509,13958 -195441,COc1ccccc1CNC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.15829417,19639 -195451,COc1ccccc1N1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.17763816,18212 -195453,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3C)ccc2c1=O,0,0.22283414,14767 -195457,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)cc1,0,0.31881633,8835 -195458,Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1,0,0.18205613,17877 -195471,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)cc1,0,0.45251358,4340 -195473,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.22678342,14463 -195483,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCCCC1,0,0.7605897,457 -195485,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1ccccc1,0,0.45244476,4343 -195487,Cc1ccc(S(=O)(=O)/N=C(/NNC(=O)c2cccc(Cl)c2)c2ccccc2)cc1,0,0.41630793,5246 -195493,COCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.31478313,9069 -195525,CN1CCC(=NNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1,0,0.2817379,10859 -195527,NC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)CC1,0,0.29464513,10132 -195532,Cc1c(NC(=O)COc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.20304698,16218 -195547,COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc(C(=O)OC)c1,0,0.17855781,18128 -195551,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(Cl)cc1,0,0.13123539,21407 -195568,Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C,0,0.30895993,9340 -195574,COc1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)cc1Cl,0,0.38737038,6139 -195588,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2CC1C,0,0.3617335,7027 -195602,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccccc2)CC1,0,0.4474372,4463 -195615,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.36530963,6893 -195621,O=C(NC1CCCCC1)c1cc(-c2ccc(F)cc2)on1,0,0.23856898,13612 -195636,COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1OC,0,0.30356494,9627 -195643,COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1OC,0,0.332733,8197 -195644,COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.21160094,15549 -195652,CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1,0,0.2671013,11722 -195661,O=C(COc1nsnc1N1CCOCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.19611476,16780 -195672,CCc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.1776363,18213 -195725,CCCCn1c(-c2ccc(F)c(F)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.22879596,14296 -195748,CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(=O)n2[nH]1,0,0.28752142,10519 -195753,O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1c(Cl)cccc1Cl,0,0.3027047,9676 -195755,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccccc2F)CC1,0,0.40073758,5714 -195767,CN(C)Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.38003537,6364 -195768,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08990838,23343 -195770,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCC3)c2=N)cc1,0,0.89661616,68 -195794,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)CC1,0,0.14818458,20353 -195795,CNc1c(NS(=O)(=O)c2cc(OC)ccc2OC)c(=O)oc2ccccc12,0,0.61002547,1604 -195800,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2933145,10201 -195808,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21,0,0.32974076,8338 -195815,Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3cccc(Cl)c3)cc21,0,0.2818537,10852 -195816,CCCNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.34231108,7781 -195823,CC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(C)cc21,1,0.69530094,830 -195824,COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3N(C)C2=O)cc1,0,0.7164416,696 -195825,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3c(F)cccc3F)cc21,0,0.38827947,6111 -195843,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N,0,0.5155839,3022 -195845,CCc1ccc(N2CC(C(=O)NC3CCCCC3C)CC2=O)cc1,0,0.15288648,20019 -195858,COc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1,0,0.39880395,5765 -195859,O=C(NS(=O)(=O)Oc1ccc(F)cc1F)OC[C@@H]1CCCN2CCCCC12,0,0.19718826,16703 -195868,CNc1c(NS(=O)(=O)c2ccc(Br)s2)c(=O)oc2ccccc12,0,0.5737736,2035 -195874,CNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.51503587,3032 -195907,O=C(NNS(=O)(=O)c1ccccc1)C1CCCCC1,0,0.1105599,22546 -195909,CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.4718206,3881 -195911,N/C(=N\OC(=O)C1CCCCC1)c1ccc(Br)cc1,0,0.25242314,12621 -195916,N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1,1,0.94995975,20 -195935,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CN1CCCC1,0,0.8724142,99 -195936,NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1,0,0.26196024,12037 -195946,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.11897487,22123 -195948,COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c1,0,0.12839608,21585 -195951,COc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)NC5CC4(C)Oc4c(OC)cccc45)c3)CC2)c1,0,0.29403907,10163 -195954,CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1,0,0.18396734,17726 -195962,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2F)cc1NN1CCCCC1,0,0.3285565,8382 -195970,Cc1c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cccc1[N+](=O)[O-],0,0.34730962,7579 -195980,CNc1c(NC(=O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.3427638,7768 -195990,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1,0,0.38393605,6241 -195991,CCOc1ccccc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1,0,0.34286135,7763 -195992,Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1,0,0.32074395,8726 -195996,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.5705674,2083 -196020,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(-n2cnnn2)c1,0,0.60395896,1685 -196069,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)cc(F)c2)cc1NN1CCCCC1,0,0.39100483,6017 -196080,CCCCn1c(-c2ccc(Cl)c(Cl)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.26167917,12054 -196099,CCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.34638187,7613 -196106,O=C(CNS(=O)(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.21877982,15045 -196108,Cc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1C,0,0.3137294,9112 -196115,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1,0,0.15640683,19775 -196128,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,0,0.61404634,1562 -196152,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)C)cc1,0,0.38874,6094 -196161,CCN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,1,0.28481108,10682 -196170,O=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O,0,0.37188032,6663 -196173,CCc1nc2ccc(C(=O)NCCc3ccco3)cc2nc1CC,0,0.63749146,1315 -196196,COC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.2775445,11111 -196202,Cc1ccc(Cl)cc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2n[nH]c(C)c2c1=N,0,0.36527917,6895 -196205,O=C(NCc1ccncc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.22768255,14394 -196208,Cc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.2460903,13089 -196218,COc1ccc(CNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.2765733,11167 -196249,Cc1cc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)ccc1Br,0,0.30674434,9458 -196250,CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,0,0.20302543,16220 -196271,CSc1ccccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.18795961,17404 -196282,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCCc3ccccc3)c(C)o2)cc1,0,0.10650818,22711 -196294,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c(C)n(C)c1C,0,0.24328752,13274 -196306,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1,0,0.15465058,19898 -196312,O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl,0,0.12702464,21659 -196323,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O,0,0.16924399,18811 -196325,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(OC)cc2)CC1,0,0.4443354,4522 -196335,COc1cc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc(OC)c1OC,0,0.3751115,6548 -196352,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CCCCC1,0,0.120705985,22033 -196360,CCN1CCCC1CNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O,0,0.33945397,7897 -196361,Cc1cccc(/C=C2\Sc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3N(C)C2=O)c1,0,0.4561542,4255 -196363,O=C1Nc2cc(C(=O)N3CCOCC3)ccc2S/C1=C\c1ccccc1,0,0.47486392,3823 -196365,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1,0,0.2845009,10702 -196381,COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.2283015,14343 -196383,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1,0,0.25062633,12752 -196391,Cc1noc(C)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.5547433,2324 -196398,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1ccc(Br)cc1,0,0.46284875,4108 -196403,COc1cccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1OC,0,0.23695286,13711 -196406,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccccc4C)nc(C)c3c2C)cc1,0,0.23362166,13932 -196410,COc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1OC,0,0.14835034,20340 -196415,COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O,0,0.26133874,12066 -196434,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(C)cc3)C(C)C2)cc1,0,0.24391237,13234 -196439,COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl,0,0.45034656,4393 -196447,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1,0,0.5274797,2789 -196451,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1,0,0.6096149,1612 -196454,Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C)c1,0,0.31663176,8973 -196459,CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.06887705,23904 -196466,O=C(NC1CCCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1,0,0.22340901,14716 -196470,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1,1,0.51910585,2938 -196484,CN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C1(C)CCS(=O)(=O)C1,0,0.19161272,17152 -196493,COc1cccc(OC)c1C(=O)NC(=S)NCc1cccnc1,0,0.22565667,14541 -196520,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1COc2ccccc2O1,0,0.39625758,5837 -196523,O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.16321197,19283 -196531,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccc(F)cc1F,0,0.25479046,12469 -196543,CCOC(=O)CC(NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccc(C)cc1,0,0.083117746,23571 -196545,Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.2645474,11873 -196567,O=C(NCc1ccccc1)NC(=O)c1ccc(Cl)cc1,0,0.34257588,7773 -196575,CCOc1ccccc1CNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.16091602,19464 -196589,Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.32517916,8545 -196594,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCCC2)C1,0,0.08061003,23637 -196600,CCOc1ccc(CCNC(=O)C2CC(=O)N(Cc3ccc(OC)cc3)C2)cc1OCC,0,0.22431813,14642 -196601,COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1OC,0,0.102453254,22883 -196612,CCC1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1,0,0.40558496,5555 -196614,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1,0,0.37909594,6394 -196625,Cc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0,0.27583557,11214 -196634,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN(C)C)ccc2N2CCCC2)cc1,0,0.35970104,7115 -196639,Cc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.2730877,11363 -196654,COc1ccccc1CCNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.19598687,16786 -196684,COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c1,0,0.14548446,20518 -196702,COC(=O)c1ccccc1NC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.39534205,5875 -196704,Cc1nn(CCCC(=O)NC2CCC(C)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.32412776,8586 -196706,Cc1nn(C(C)C(=O)N2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.28368834,10739 -196709,Cc1ccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(Cl)c1,0,0.2594807,12181 -196718,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.12446954,21813 -196721,O=C(CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21)NCCCN1CCOCC1,0,0.64275503,1260 -196726,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1OC,0,0.17675713,18281 -196728,CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1,0,0.17726071,18248 -196734,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)C1,0,0.2742162,11298 -196741,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(OC)cc3OC)C2)CC1,0,0.09613934,23124 -196784,CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1,0,0.07961726,23668 -196798,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.19804823,16626 -196804,Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1,0,0.24347144,13264 -196818,CCOc1ccccc1CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.13171165,21383 -196831,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)C1,0,0.18597701,17560 -196837,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCC2)C1=O,0,0.14206843,20752 -196846,CCc1ccc(NC(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.28146765,10882 -196866,O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCCC1,0,0.3190935,8817 -196877,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)NC(C)C)c2)CC1,0,0.15339276,19972 -196885,CN(C)CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.11461867,22352 -196891,COc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c(OC)c1,0,0.18948993,17306 -196933,O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)NCc1ccco1,0,0.40122706,5694 -196936,CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.21213119,15511 -196955,Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1Cl,0,0.24532019,13138 -196987,Cc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.16214788,19369 -197032,Cc1ccc(CCNC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.22080165,14908 -197034,CCc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.27128384,11486 -197051,COCCN(Cc1ccco1)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.20790559,15828 -197054,CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1,0,0.22434393,14638 -197058,COc1ccccc1NC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.29958686,9866 -197088,COc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)c1,0,0.33127412,8262 -197108,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccccc1,0,0.354057,7307 -197112,CCOC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.25942376,12189 -197114,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1,0,0.17253084,18590 -197116,COc1cccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1,0,0.29392833,10168 -197132,CCOC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.1398085,20866 -197139,CC(C)Oc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.40172377,5679 -197143,COc1cc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccncc3)c2)cc(OC)c1OC,0,0.41845572,5183 -197145,CCOc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.3924354,5974 -197165,CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.42175114,5096 -197167,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O,0,0.12831914,21592 -197172,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1,0,0.2031205,16213 -197206,CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1,0,0.17040083,18728 -197213,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.14233235,20737 -197214,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1,0,0.19957227,16515 -197218,CCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1,0,0.11066552,22538 -197226,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1Cl,0,0.23941076,13550 -197229,Cc1nc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)sc1C,0,0.17760494,18216 -197243,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,0,0.52218294,2881 -197254,Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12778018,21620 -197268,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1,0,0.100947924,22947 -197269,O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc(F)cc1,0,0.19578017,16809 -197271,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1C,0,0.27475676,11274 -197281,COc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.24888255,12879 -197286,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C)cc1,0,0.25828335,12282 -197294,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1,0,0.31891036,8831 -197304,CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.18754093,17439 -197306,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1C,0,0.21004777,15670 -197318,O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1,0,0.24151967,13414 -197325,CCc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.27588898,11207 -197326,O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1,0,0.37132242,6685 -197334,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1,0,0.16169474,19404 -197336,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.22575243,14534 -197338,CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1,0,0.13066591,21438 -197344,Cc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1,0,0.36137438,7048 -197365,Cc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1,0,0.36759496,6823 -197377,O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1,0,0.07960406,23669 -197379,Cc1cccc(/C(N)=N/OC(=O)c2ccncc2)c1,0,0.19766158,16655 -197384,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCC1,0,0.14254043,20723 -197412,CCc1nnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)s1,0,0.0930691,23237 -197414,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1Br,0,0.15322597,19991 -197419,O=C(NCC(O)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2272537,14424 -197426,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.18257923,17837 -197448,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1,0,0.3049358,9554 -197455,Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,0,0.27080697,11521 -197506,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.31873602,8839 -197512,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.13766563,21009 -197518,Cc1cccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)c1,0,0.49176633,3479 -197535,COc1cccc(-c2ccc(NC(=O)C3CCCN(CCCn4cccn4)C3)cc2)c1,0,0.36244017,6991 -197542,COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccccc1,0,0.20066425,16420 -197544,Cc1ccc2nc(C)cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)c2c1,0,0.56533355,2161 -197555,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1C,0,0.10869979,22620 -197569,COc1ccccc1CN1CC(C(=O)NCc2cc(C)on2)CCC1=O,0,0.12983683,21478 -197586,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2cccc(N(C)C)c2)C1,0,0.14890496,20307 -197610,Cc1ccc(F)cc1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.1176578,22199 -197617,COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C,0,0.41232732,5351 -197625,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@H]1CO,0,0.21042289,15636 -197627,CC(C)c1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1,0,0.11019761,22557 -197641,CCOc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1CO,0,0.15861748,19625 -197643,CCC(=O)C1CCCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C1,0,0.12760049,21630 -197648,O=C(c1ccco1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,0,0.18913673,17332 -197684,O=C(C1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.15777077,19683 -197693,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)cc1,0,0.07246471,23841 -197697,Cc1ccc(OC(C)C(=O)Nc2cc(C)on2)cc1,0,0.19654942,16747 -197699,Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)cc1C,0,0.22236666,14799 -197739,CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.142955,20689 -197756,O=C(NCC1CCOCC1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.41042888,5419 -197765,C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1,0,0.29969165,9856 -197772,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2cccc(Cl)c2)C1,0,0.3417988,7801 -197776,COC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.10493727,22780 -197778,Cc1c(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)cnn1C,0,0.08821697,23405 -197791,COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccncc4)cc3o2)cc1OC,0,0.43747675,4683 -197792,O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(CO)o2)CC1,0,0.44837978,4439 -197793,CCN(CC)C(=O)C1CCN(C(=O)c2oc3ccc(C)cc3c2C)CC1,0,0.282121,10834 -197797,Cc1ccc(NC2CCCN(C(=O)c3cnc4ccccn4c3=O)C2)cc1C,0,0.24215524,13360 -197800,COCC1CCCN(C(=O)c2cc(COc3ccc(C(C)=O)cc3)on2)C1,0,0.1559548,19808 -197803,COc1ccccc1CN1CC(C(=O)N(C)Cc2nc(C)cs2)CCC1=O,0,0.10793762,22658 -197804,Cc1nonc1CC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.2940937,10158 -197824,O=C(c1cscn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.11222477,22468 -197829,O=C(c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1)N1CCCC1,0,0.23339711,13950 -197833,CSCC(C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.18582268,17575 -197834,CC(C)N(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.07357463,23817 -197837,Cc1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)n1,0,0.30204225,9723 -197840,O=C(NCc1cnn(-c2ccc(F)cc2)c1)C1CCC(=O)N(C2CC2)C1,0,0.10729581,22683 -197845,COc1cccc(CN2CC(C(=O)N(C)Cc3nc4ccc(F)cc4[nH]3)CCC2=O)c1,0,0.24561362,13116 -197868,CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccc2cccnc12,0,0.28563476,10631 -197883,Cc1cccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1,0,0.12474274,21800 -197887,CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.32577825,8513 -197894,COc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1,0,0.4872496,3570 -197925,Cc1ccc(N2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.23673278,13724 -197935,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.17395774,18481 -197940,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(C)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.11236507,22463 -197941,CC[C@@]12C(=O)N(c3cccc(C)c3)C(=O)N1[C@H](c1ccc(OC)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.12963907,21493 -197951,COc1cccc2c1cc1c(=O)n(CC(=O)NCCCc3ccccc3)nc(C)n12,0,0.16869304,18862 -197957,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCCCCC3)nc(C)n12,0,0.2132134,15437 -197968,COCCCNC(=O)C1=CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.12603517,21720 -197988,COC(=O)C1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.22974104,14227 -198002,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.14456534,20583 -198017,CC(=O)Nc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)c1,0,0.40315944,5636 -198021,CCn1cc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cn1,0,0.105421916,22755 -198031,Cc1ccc(C)c(OCc2cc(C(=O)N3CCC(N4CCCC(O)C4)CC3)no2)c1,0,0.295822,10071 -198040,Cc1cc(Cl)c2oc(C(=O)NCCN3CCCCC3CO)c(C)c2c1,0,0.4922558,3473 -198049,CCn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cn1,0,0.20252329,16264 -198072,CSc1cccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.11577924,22287 -198087,COC(=O)C1CCCCN1C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1,0,0.09169558,23291 -198098,Cc1cc(Cl)c2oc(C(=O)N(C)C(C)c3ccccn3)c(C)c2c1,0,0.7283727,640 -198102,Cc1ccc(OCC(=O)N2CCCC(CO)(CCOc3ccccc3)C2)cc1,0,0.19172756,17136 -198116,COc1ccc(NC2CCCN(C(=O)c3oc(C)cc3C)C2)cc1OC,0,0.38340724,6261 -198123,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1,0,0.16151428,19426 -198126,CCCCc1nc2cc(C(=O)N3CCCCC3C(=O)OC)ccc2o1,0,0.22027326,14939 -198134,COC1CCN(C(=O)c2ccc3oc(C(C)C)nc3c2)CC1,0,0.264625,11869 -198135,O=C(c1ccccn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.11958993,22087 -198141,Cc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)cc1,0,0.18853174,17369 -198152,Cn1ccnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F,0,0.24185756,13393 -198157,COCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4cccn4)c3)cc2o1,0,0.41712505,5221 -198164,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c(OC)c1OC,0,0.26609427,11779 -198170,Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)n1,0,0.15928727,19582 -198171,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C2CCSCC2)CC1,0,0.19902879,16559 -198192,COC(C(=O)N1CCC(CCC(=O)Nc2ccccc2)CC1)c1ccccc1,0,0.24951641,12832 -198203,O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccccn1,0,0.27324012,11355 -198210,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cnccn2)cc1,0,0.21895339,15034 -198236,CC#CCN(Cc1ccco1)C(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.20637003,15945 -198237,CC(C)CC(C)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.24734579,13005 -198254,O=C(NCCN1CCCC1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.12645876,21698 -198262,COCCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.12957962,21496 -198276,O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2F)C1,0,0.07439691,23796 -198284,O=C1CCC(C(=O)N2CCCCCCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.188146,17396 -198285,CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)no1,0,0.32621774,8495 -198305,CN(CCCC1CCCC1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.23440677,13880 -198306,COCc1ccc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)o1,0,0.48852435,3538 -198319,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2ccccc2N2CCOCC2)c1,1,0.5930011,1805 -198323,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2cc[n+]([O-])cc2)C1,0,0.31339386,9139 -198333,COc1ccccc1OCC(=O)N1CCCC(Nc2ccc(C)c(C)c2)C1,0,0.14653908,20446 -198336,Cc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)[nH]1,0,0.48164663,3680 -198349,Cc1ncoc1C(=O)N1CCCC(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1,0,0.20775738,15838 -198353,CCC1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.57705444,1997 -198368,Cc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1C,0,0.10909645,22606 -198369,COc1ccc(OC)c(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)c1,0,0.48882028,3530 -198372,COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccc(C)o3)C2)cc1,0,0.5400587,2561 -198389,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.16753666,18948 -198395,O=C(c1ccc2[nH]ccc2c1)N1CCCC(Nc2ccccc2)C1,0,0.4224993,5082 -198396,Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1,0,0.4797641,3716 -198401,Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)o1,0,0.36461124,6916 -198403,COc1ccc(NC2CCCN(C(=O)c3ccccc3N3CCOCC3)C2)cc1OC,0,0.31577697,9017 -198424,COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCc1cnccn1,0,0.1556169,19834 -198431,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CCOC2)no1,0,0.33057174,8291 -198432,Cc1cc(Cl)c2oc(C(=O)NCC(C)(C)N3CCOCC3)c(C)c2c1,0,0.47947472,3721 -198441,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3cccc(C(C)=O)c3)C2)cc1,0,0.26833323,11648 -198452,COc1ccc(NC2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC,0,0.18265428,17830 -198464,CN(Cc1ccon1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.19134977,17182 -198503,COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1,0,0.24269047,13323 -198531,CCc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1,0,0.33659995,8022 -198544,CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.17380826,18490 -198545,CCOC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.2725852,11394 -198571,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccccc2)c(C)n1C,0,0.21339612,15423 -198574,COc1ccc(C)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.11955805,22089 -198587,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc(F)cc2F)c(C)n1C,0,0.28859562,10456 -198592,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.24655634,13047 -198594,Cc1cccc(C)c1NS(=O)(=O)c1c(C(=O)N2CCCCC2)c(C)n(C)c1C,0,0.32991412,8327 -198620,COc1ccccc1NC(=O)CSc1ncc(CO)n1Cc1ccc(F)cc1,0,0.27818015,11071 -198644,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)cc1,0,0.34192085,7794 -198650,Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c(C)n1C,0,0.24937731,12839 -198662,CCn1cc2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccccc3)c(=O)c2n1,0,0.31859362,8849 -198681,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)cn1C,0,0.21126585,15574 -198683,Cc1cccc(NC(=O)CSCc2cc(=O)n3nc(C4CC4)sc3n2)c1,0,0.07980549,23661 -198692,CCc1nnc(NC(=O)CSCc2cc(=O)n3nc(C)sc3n2)s1,0,0.06024954,24023 -198696,Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1,0,0.71403915,708 -198700,Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1,0,0.30081287,9791 -198701,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1C,0,0.1464283,20455 -198706,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCC(C)CC2)c(C)n1C,0,0.19416638,16922 -198707,Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)cc1C,0,0.26132274,12067 -198710,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccc(Cl)cc2)c(C)n1C,0,0.29793045,9961 -198714,Cc1cc(C)c(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c(C)c1,0,0.26657972,11752 -198719,COc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1,0,0.21397628,15379 -198722,Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,0,0.5512049,2384 -198732,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.25962013,12170 -198742,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN1CCN(c2ccccc2)CC1,0,0.45234263,4346 -198759,O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1ccc(Cl)cc1,0,0.55238223,2367 -198770,CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.2202942,14938 -198772,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.30611685,9483 -198776,CC1Cc2ccccc2N1C(=O)CCn1cccn1,0,0.3091924,9329 -198778,COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)cc1,0,0.21829702,15064 -198801,COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc(OC)c1,0,0.35540715,7256 -198827,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN(Cc3ccccc3)C(C)C)c2)on1,1,0.47133482,3899 -198859,COc1ccc(NS(=O)(=O)c2cn(C)cn2)c(OC)c1,0,0.27419406,11300 -198860,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21,0,0.18223625,17861 -198869,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.16591242,19076 -198887,COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1OC,0,0.5091156,3153 -198896,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)cc4C)C3)ccc21,0,0.26025084,12128 -198923,O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2n1,0,0.09849775,23028 -198935,O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2n1,0,0.096844025,23093 -198936,CCOC(=O)c1cccc(NC(=O)CCn2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)c1,0,0.18815659,17395 -198937,Cn1cnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.17787667,18188 -198951,CCOc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1,0,0.24815312,12934 -198952,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1,0,0.52207613,2887 -198972,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1Cl,0,0.18522725,17628 -198983,Cc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1,0,0.11284727,22434 -199006,CCCCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.12545522,21759 -199095,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1,0,0.39035162,6034 -199102,CCCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.18628769,17544 -199157,COc1cc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC,0,0.13361683,21280 -199159,Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1Br,0,0.20245676,16268 -199163,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1,0,0.11343713,22405 -199171,CCCNc1c(NS(=O)(=O)c2ccc3c(c2)CCCC3)c(=O)oc2ccccc12,0,0.43461454,4757 -199187,COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.23832265,13629 -199194,CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cn2)CC1,0,0.11302566,22421 -199218,CCc1nnc(NC(=O)CSCc2cc(=O)n3ccsc3n2)s1,0,0.066369586,23945 -199221,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1OC,0,0.22317335,14736 -199232,CC(=O)c1cccc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)c1,0,0.21083477,15608 -199234,COc1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1,0,0.29687807,10028 -199244,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccc(C(C)C)cc2)c(C)n1C,0,0.26641878,11763 -199251,Cc1cc(C)n(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)n1,0,0.13204965,21361 -199252,COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1OC1CCN(C(C)=O)CC1,0,0.21988954,14966 -199260,COc1ccccc1OCc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)no1,0,0.18497415,17653 -199262,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccccc2)CC1,0,0.3512548,7416 -199266,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3SC)C2)CC1,0,0.11167275,22499 -199306,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc1,0,0.28348878,10753 -199310,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3nccn3C)cc2)CC1,0,0.14627393,20464 -199324,COc1cccc(CN2CC(C(=O)NCCN3CCOC3=O)CCC2=O)c1,0,0.121992044,21951 -199329,O=C(NCCCn1cccn1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.16822311,18891 -199336,CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)c(C)n1,0,0.2910638,10336 -199338,CCc1ccc(CN(C)C(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)nc1,0,0.34478778,7689 -199339,CC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)s1,0,0.22456484,14615 -199340,Cc1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1,0,0.2755603,11231 -199354,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)cc1C,0,0.14586596,20496 -199376,COCC1CCN(C(=O)c2cc(COc3ccc4c(c3)CCCC4)on2)C1,0,0.20672859,15916 -199379,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccnc2)CC1,0,0.21023878,15650 -199388,Cc1ccc(NC2CCCN(C(=O)c3cn4cc(Cl)ccc4n3)C2)cc1C,0,0.4368073,4699 -199390,COc1ccc(NC2CCCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C2)cc1,0,0.6627954,1079 -199395,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(OC)c3ccccc23)on1,0,0.32733753,8441 -199396,CCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)on1,0,0.19913286,16550 -199407,O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccsc2)CC1,0,0.33154437,8249 -199409,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.24769127,12974 -199417,COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(C)o3)CCC2=O)cc1,0,0.17569578,18364 -199418,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)c1,0,0.28647447,10576 -199426,Cc1ccc(OCc2cc(C(=O)NC3CCOC3)no2)cc1C,0,0.32340622,8616 -199429,COc1ccc(C(=O)N2CCCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.1624687,19344 -199441,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.092746004,23248 -199442,COc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.15068536,20172 -199444,COc1ccc(Cc2nc3ccc(C(=O)NCC4COCCO4)cc3o2)cc1,0,0.36066592,7088 -199447,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1cn[nH]c1C,0,0.353755,7318 -199462,C/C=C(\C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1,0,0.2945698,10134 -199478,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1,0,0.1464465,20453 -199486,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3cc(C)oc3C)cc2)n1,0,0.5246312,2837 -199488,COC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)nc1,0,0.16803953,18911 -199496,Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.19287144,17039 -199500,CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1,0,0.1058915,22738 -199507,Cc1cc(C)n(CCN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.12402377,21843 -199515,CC(=O)c1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.17256206,18587 -199518,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1,0,0.39134637,6011 -199524,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1,0,0.30050504,9805 -199528,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C2CCCCC2)C(=O)C1,0,0.16823636,18889 -199541,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.1555194,19839 -199542,COc1cccc(NC(=O)CCC2CCN(C(=O)c3c(C)noc3C)CC2)c1,0,0.18019137,18005 -199547,O=C(CC1C(=O)NCCN1Cc1ccccc1)NC1CCCCCC1,0,0.19531469,16838 -199549,CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1,0,0.29226595,10276 -199560,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1,0,0.38787562,6121 -199576,CCc1nn(C(C)C(=O)N2CC(C)CC(C)C2)c(=O)c2cc3occc3n12,0,0.08530973,23493 -199583,CCc1nn(CC(=O)NCCc2ccc(OC)cc2OC)c(=O)c2cc3occc3n12,0,0.1608435,19471 -199592,CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ncc(C)[nH]3)no2)cc1,0,0.37752268,6458 -199606,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)cc1,0,0.11332592,22409 -199629,COc1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.12219391,21946 -199634,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCN1CCOCC1,0,0.2848658,10676 -199640,COc1ccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c(C)c1C,0,0.17268188,18578 -199647,COc1cc(C(=O)N2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c2ccccc2n1,0,0.22095059,14899 -199650,COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1,0,0.1156659,22299 -199654,O=C(CN1C(=O)CSC1=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.06500757,23961 -199656,CC(=O)N1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1,0,0.19253975,17066 -199670,O=C(CSc1nc2ncccc2[nH]1)NC1CCCC1,0,0.13434106,21228 -199676,CC1CC(C)CN(CCCNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)C1,0,0.47776863,3762 -199682,CC1CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O,0,0.10239658,22889 -199693,COc1ccc(C(=O)C2CCCN(C(=O)c3csc(C(C)=O)c3)C2)c(C)c1,0,0.25771657,12316 -199701,CC(CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.1767231,18288 -199704,CCn1cc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(C)n1,0,0.2791891,11009 -199714,Cc1cnccc1CNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.12269049,21914 -199718,COc1ccccc1CNC(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.23117958,14120 -199726,COc1cc(CNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)cc(OC)c1OC,0,0.3388116,7920 -199727,O=C(O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.084631786,23512 -199738,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCC2)s1,0,0.26291052,11978 -199745,CN(CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1)CCc1ccccc1,0,0.12091103,22020 -199763,COc1cccc(CN2CC(C(=O)NCc3ncc(C)[nH]3)CCC2=O)c1,0,0.22333345,14721 -199777,O=C(NC1CCC1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.11044189,22552 -199791,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c(C)c1,0,0.14544483,20523 -199805,COCCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)cn1,0,0.3071071,9441 -199826,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2nc(C)cc2C)cc1,0,0.39675888,5821 -199851,CSc1cccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1,0,0.12676635,21674 -199853,O=C(NCc1ccc(F)c(F)c1)C1CCC(=O)N(CCc2ccccc2)C1,0,0.14480753,20563 -199927,CCn1cc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCN2CCOCC2)c2ccccc21,0,0.3210945,8713 -199929,COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1,0,0.3212147,8706 -199936,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21,0,0.23849249,13619 -199973,CCc1nn(C(CC)C(=O)NCC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.23296356,13979 -199974,CCc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3ccccc3n12,0,0.14997281,20222 -199975,CCc1nn(C(CC)C(=O)NCc2cccs2)c(=O)c2cc3occc3n12,0,0.23231758,14032 -199979,CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.2835034,10751 -199989,COc1ccc(C(=O)C2CCCN(C(=O)Cn3cncn3)C2)cc1OC,0,0.105999894,22730 -200003,CCN(Cc1ccncc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.25743684,12331 -200021,CC(CNC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccccc1,0,0.18969913,17289 -200040,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CC[C@@H]2CCCC[C@H]2C1,0,0.20196052,16313 -200056,O=C(c1cc[n+]([O-])cc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.19762185,16657 -200060,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccncc1,0,0.4754609,3808 -200061,COc1ccc(C(=O)C2CCCN(C(=O)C3CCOCC3)C2)cc1OC,0,0.17754596,18224 -200064,CC(=O)c1ccc(OCc2cc(C(=O)N3CCN4CCCC4C3)no2)cc1,0,0.17802647,18170 -200071,CCc1nn(CCCC(=O)NC(C)c2ccccc2)c(=O)c2cc3occc3n12,0,0.2606879,12103 -200075,CCc1nn(CCCC(=O)Nc2ccc(C)c(C)c2)c(=O)c2cc3occc3n12,0,0.2307548,14150 -200076,CCC(C(=O)NCc1cccnc1)n1nc(C)n2c(cc3occc32)c1=O,0,0.13435195,21226 -200078,Cc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1F,0,0.32623217,8494 -200083,CCc1cccc(NC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)c1,0,0.1999159,16493 -200088,CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.079532675,23672 -200105,Cn1nc(C(=O)NC2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O,0,0.31587937,9015 -200106,CCCn1ncc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1C,0,0.17390954,18484 -200109,COCC1CCCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1,0,0.33752692,7974 -200123,Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)Nc1ccc2c(c1)OCO2,0,0.14388944,20625 -200131,CC1CC(C)CN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C1,0,0.09153054,23296 -200136,COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.26843467,11643 -200141,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2nonc2C)C1,0,0.32669574,8472 -200144,COc1ccc(CCN2CC(C(=O)NCc3cnn(C(C)C)c3)CCC2=O)cc1,0,0.14252175,20725 -200161,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc(OC)c1,0,0.10463827,22795 -200172,CCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.09431661,23197 -200182,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2n1,0,0.20348625,16181 -200208,COc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.28456548,10698 -200212,CCc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1,0,0.278368,11062 -200220,Cc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.13505724,21186 -200237,Cc1ccc(Cl)cc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.41007447,5432 -200248,O=C(CCC(=O)N1CCOc2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1,0,0.079625934,23667 -200252,CCc1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)cc1,0,0.19839266,16596 -200255,O=C(NCc1cccc(Cl)c1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.15186629,20086 -200259,COc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1,0,0.19927725,16535 -200262,CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.34967732,7481 -200275,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4Cl)CC3)n2)cc1,0,0.24745579,12990 -200281,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,0,0.22788121,14377 -200282,CSc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1,0,0.35459697,7287 -200283,COCc1ccc(C(=O)N(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)o1,0,0.15742613,19705 -200285,O=C(NCc1ccncc1)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.31774765,8907 -200287,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCC3(C)CC3)C2)CC1,0,0.1792296,18067 -200298,CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1,0,0.228647,14311 -200299,Cc1cc(OCc2cc(C(=O)N(C)CCCN3CCOCC3)no2)cc(C)c1Cl,0,0.266501,11759 -200301,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c1,0,0.13768461,21007 -200312,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C)cc4)CC3)cc21,0,0.24171695,13401 -200320,CN(Cc1ccccc1)C(=O)Cn1c(=O)c2cccn2c2cccnc21,0,0.2825448,10810 -200328,Cc1ccc(CN(Cc2ccco2)C(=O)c2ccco2)cc1,0,0.33246434,8208 -200329,CN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.20324098,16201 -200330,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCNCC1,0,0.27586237,11210 -200334,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1,1,0.57735246,1994 -200337,CCOc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1,1,0.66408664,1073 -200340,COc1ccc(N2CCN(C3CCCCC3NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.5174725,2983 -200368,CCc1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)on1,0,0.17333572,18533 -200385,O=C(c1cccc(Cl)c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.22874051,14300 -200386,COc1cccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)c1,0,0.34873378,7518 -200387,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.24273065,13315 -200393,COc1cccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)c1,0,0.54199475,2534 -200403,CCOC(=O)c1c(S(=O)(=O)N2CCCCC2C)c(C)n(C)c1C,0,0.24842174,12913 -200420,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2,0,0.17538616,18380 -200432,CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.22417618,14655 -200434,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc21,0,0.28173026,10861 -200440,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccccc3)C2)s1,0,0.21752821,15113 -200447,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ocnc3C)C2)CC1,0,0.23116408,14122 -200451,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c(F)c1,0,0.13119793,21411 -200453,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)cc1C,0,0.18672417,17514 -200457,CN(CCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1,0,0.24674937,13040 -200463,COc1ccccc1C(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12,0,0.43265784,4815 -200473,CCOC(=O)c1c(S(=O)(=O)Nc2cccc(Cl)c2)c(C)n(C)c1C,1,0.36880192,6777 -200476,O=C(COc1ccccc1)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.23623334,13758 -200488,CC1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1,0,0.11774279,22191 -200492,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCC2(CC1)OCCO2,0,0.1603141,19508 -200493,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CC(C)O2,0,0.15624258,19790 -200505,Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.5100003,3141 -200510,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1OCC,0,0.2669489,11732 -200521,Cn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.35695773,7195 -200526,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1)C1CCCC1,0,0.21716024,15140 -200535,CCOC(=O)c1c(S(=O)(=O)NCc2ccco2)c(C)n(C)c1C,0,0.31289136,9158 -200563,Cc1ccc2c(c1)N(C(=O)CCC(=O)Nc1ccccc1Cl)CC(C)O2,0,0.20016183,16466 -200566,CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCN(C(=O)c2ccco2)CC1,0,0.27484408,11267 -200576,COc1cccc(CNC(=O)C2CCCN(c3cnccn3)C2)c1,0,0.15920345,19591 -200603,Cc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.33363852,8163 -200617,COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1,0,0.30005902,9829 -200632,O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl,0,0.2792114,11007 -200646,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(F)cc1,0,0.13624936,21101 -200657,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc(OC)c1OC,0,0.6564999,1137 -200659,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1Cl,0,0.17083348,18695 -200663,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1C,0,0.23328725,13956 -200664,Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC(C)(C)C,0,0.23784862,13655 -200665,CN(C(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C)C1CCCCC1,0,0.2778863,11091 -200670,COc1ccccc1N(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.22149843,14855 -200671,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(F)cc4)C3)ccc21,0,0.19222692,17090 -200691,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccc(F)cc2)CC1,0,0.18453075,17687 -200720,Cc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.17682065,18279 -200728,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(C)c1,0,0.21622728,15195 -200729,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C,0,0.2434694,13265 -200734,CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.20078714,16410 -200739,Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.29076612,10349 -200745,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.18750155,17444 -200751,CCOc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1,0,0.11988362,22071 -200752,COc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1,0,0.38751197,6132 -200762,COCCCn1c(C(=O)N2CC(C)OC(C)C2)cc2c(=O)n3ccccc3nc21,0,0.5855475,1895 -200772,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1OC,0,0.18230058,17855 -200795,Cc1cc2c(cc1S(=O)(=O)CCC(=O)N1CC(C)CC(C)C1)OCC(=O)N2,0,0.063303076,23988 -200812,Cc1ccc2c(=O)cc(C(=O)NC3CCS(=O)(=O)C3)oc2c1,0,0.3736748,6589 -200813,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)cc1,0,0.27126563,11487 -200831,CCN(C(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccc(OC)cc1,0,0.16980742,18772 -200836,O=C(CCC(=O)N1CCSc2ccccc21)NC1CCCCC1,0,0.08871052,23389 -200848,O=C(c1ccco1)N1CCN(C(=O)c2ccc(CS(=O)c3ccc(F)cc3)o2)CC1,0,0.13194759,21369 -200853,O=C(c1ccc(CS(=O)Cc2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1,0,0.17499918,18410 -200868,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1,0,0.39908245,5760 -200892,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1OC,0,0.30469584,9566 -200896,CC1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.061923098,24004 -200917,COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)C2CCS(=O)(=O)C2)cc1OC,0,0.32535413,8536 -200919,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,0,0.34817758,7549 -200921,CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15425032,19917 -200930,CC(C)c1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,0,0.21432137,15356 -200937,CC1CCCCN1C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10412229,22817 -200970,Cc1ccc(CS(=O)Cc2ccc(C(=O)NC3CCCCC3)o2)cc1,0,0.20431483,16104 -200972,O=C(NCc1cccc(Cl)c1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.29100075,10341 -200977,O=C(NCc1ccco1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.21652949,15177 -200982,O=C(c1ccc(CS(=O)Cc2cccc(Cl)c2)o1)N1CCN(C2CCCCC2)CC1,0,0.18466213,17676 -200985,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.16329096,19279 -200987,Cc1ccc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.3112529,9238 -200988,COc1ccc(CNC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc1,0,0.28610194,10600 -201003,Cc1nn(CC(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cccn12,0,0.14638372,20458 -201007,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccc(Cl)cc1,0,0.07569219,23758 -201020,COc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.14291742,20694 -201021,CN1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)CC1,0,0.1657697,19088 -201036,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.18824078,17389 -201042,CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O)Cc1ccccc1,0,0.14600228,20489 -201048,Cc1cc(C)n(-c2ccc(NC(=O)C3CCCCN3C(=O)c3ccc(C)s3)cc2)n1,0,0.39615294,5841 -201052,COc1cccc(CN2CCNC(=O)C2CC(=O)NCC2CCOCC2)c1,0,0.10195637,22904 -201053,CCCS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCO3)cc2C1,0,0.18656857,17528 -201058,CN(C)c1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1,0,0.35425255,7299 -201090,O=C(NCc1cccs1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.21174957,15537 -201105,Cn1nc(C(=O)N2CCC(C(N)=O)CC2)c2c1-c1ccccc1SC2,0,0.24154565,13412 -201124,CC(C)N(CCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21)Cc1ccccc1,0,0.24928388,12851 -201125,O=C(NCc1ccccc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.16184667,19388 -201135,CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O)c1cccc(C)c1,0,0.2904217,10361 -201136,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCC(C)C1,0,0.39282945,5961 -201145,Cc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.13828701,20962 -201149,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.12202986,21949 -201163,Cc1ccccc1S(=O)Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1,0,0.3100219,9295 -201172,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCOCC1,0,0.16937242,18800 -201182,O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1=CSCCO1,0,0.17461744,18441 -201192,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.27031627,11551 -201208,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)c1,0,0.43344447,4791 -201209,CCc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12,0,0.30494195,9553 -201228,COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.19435564,16911 -201233,O=C1COc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.24341458,13268 -201260,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCCN4CCN(c5ccc(F)cc5)CC4)ncc3c2c1,0,0.2230673,14742 -201264,CCOc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1,0,0.23516282,13832 -201273,CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.11681856,22242 -201284,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3)cc2CC1C,0,0.13896818,20918 -201286,CC1Cc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCCCC4)C3)ccc2N1C(=O)C1CC1,0,0.16021276,19516 -201300,CC1=C(C(=O)Nc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2C)SCCO1,0,0.4456455,4498 -201310,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1,1,0.5281788,2773 -201317,O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)C1=CSCCO1,0,0.22463684,14608 -201322,O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)C1=CSCCO1,0,0.2799429,10981 -201324,Cc1ccc(CN2CCC(CNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1,0,0.223547,14709 -201345,COc1ccc(C)cc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.23220731,14042 -201357,COc1cc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.5219891,2890 -201382,CSc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.46070233,4151 -201407,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1,0,0.22345172,14714 -201415,COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1,0,0.39441785,5906 -201419,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.19022253,17252 -201426,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.35223657,7376 -201435,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3C)CC2)c2ccccc2O1,0,0.15040402,20195 -201445,CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c2ccccc2O1,0,0.15282415,20028 -201446,CCOc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)cc1,0,0.2049228,16055 -201448,COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.1660256,19069 -201456,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4)CC3)cc2CC1C,0,0.19808106,16624 -201467,Cc1cccc(S(=O)Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)c1,0,0.38381815,6247 -201469,O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1ccc(Cl)cc1,0,0.18866973,17356 -201472,CC1CCCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)C1,0,0.20297235,16230 -201479,CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.17052758,18717 -201481,COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,0,0.18635012,17538 -201486,O=C(COc1ccc(Cl)cc1)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.16215637,19367 -201488,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.1371204,21047 -201498,COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(F)c2)c[nH]1,0,0.3119508,9211 -201514,CC1CN(C(=O)CCC(=O)N2CCCCC2)c2ccccc2O1,0,0.15902697,19603 -201518,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3ccccn3)CC1)CCO2,0,0.16837008,18883 -201523,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC3(CC1)OCCO3)CCO2,0,0.16012442,19524 -201544,Cn1nc(C(=O)N2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.2790166,11023 -201549,CCN(CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)Cc1ccccc1,0,0.24991801,12806 -201567,COc1cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc(OC)c1,0,0.1714295,18657 -201570,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,0,0.31650326,8977 -201579,COC(=O)c1cc(S(=O)(=O)NC2CCC(C)CC2)cn1C,0,0.17485343,18423 -201584,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.3956822,5857 -201590,O=C1CSc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1,0,0.30445793,9578 -201613,CN(CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21)Cc1ccccc1,0,0.27057496,11534 -201617,CCC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2cc(C)ccc2O1,0,0.17947897,18050 -201618,CC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2ccccc21,0,0.24004258,13509 -201647,CCC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.23286557,13990 -201649,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.087219805,23433 -201670,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(Br)cc1,0,0.17111936,18680 -201678,O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)c(Cl)cc2N1,0,0.083733164,23543 -201706,O=C(CCC(=O)N1CCOc2ccccc21)Nc1ccccc1Br,0,0.16534434,19119 -201708,CCN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1,0,0.05425542,24080 -201723,CC1CCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.24671036,13041 -201746,CCOC(=O)c1cc(S(=O)(=O)NC2CCC(C)CC2)cn1C,0,0.18048885,17982 -201761,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.23080379,14146 -201775,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2[nH]1,0,0.32592633,8511 -201788,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.21518841,15285 -201793,CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1C(=O)C1CC1,0,0.19136885,17176 -201799,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc21,0,0.2015052,16359 -201802,CCOC(=O)C1CCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)CC1,0,0.12095233,22015 -201826,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1,0,0.16960505,18788 -201829,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.059602693,24033 -201830,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1,0,0.18501033,17647 -201852,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.26074296,12099 -201860,COc1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.24437062,13193 -201867,Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCCCC2)c1,0,0.16454084,19192 -201878,Cc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.18800397,17402 -201896,CCOC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)CC1,0,0.11570143,22295 -201899,C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2,0,0.48584694,3589 -201901,CSc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C,0,0.35005158,7467 -201904,CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(OC)c2)cn1C,0,0.18330976,17783 -201907,CC1CC(C)CN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.2291152,14274 -201909,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.11847082,22149 -201915,CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.29439396,10147 -201919,CC1CCCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1C,0,0.19815171,16619 -201927,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2,0,0.28887606,10440 -201935,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)ccc21,0,0.23021609,14189 -201939,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1C,0,0.11384116,22390 -201942,Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1C,0,0.27093396,11509 -201949,CN(Cc1ccccc1)C(=O)CCn1c(=O)c2cccn2c2cccnc21,0,0.25084734,12734 -201955,COC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1,0,0.1045132,22799 -201961,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl,0,0.3073385,9425 -201965,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3cccc(OC)c3)CC2)cc1,0,0.37572065,6529 -201977,Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2cccc(F)c2)c1,0,0.19919428,16544 -201978,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1,0,0.30991882,9302 -201986,CCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.25966132,12168 -201990,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)CC1,0,0.4552079,4282 -202000,O=S(=O)(NCc1ccc(F)cc1)c1ccc(-n2cccn2)cc1,0,0.28491998,10670 -202002,COCC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1,0,0.09167779,23293 -202010,CCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)C1,0,0.091175675,23309 -202016,O=C(CNC(=O)c1ccccc1F)NC1=NCCS1,0,0.15644476,19772 -202021,Cc1ccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1C,0,0.29252642,10256 -202047,O=C(CNC(=O)c1ccco1)NCC(=O)Nc1ccccc1,0,0.08984454,23345 -202049,Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1,0,0.29158264,10309 -202061,COCCCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.17498572,18412 -202079,O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,0,0.22514655,14569 -202093,O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.09778687,23054 -202113,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1,0,0.15163566,20101 -202114,O=C(NCCN1CCOC1=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.14370914,20641 -202115,O=C(NCCN1CCNC1=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.12844595,21581 -202134,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c1C,0,0.21278462,15468 -202135,Cc1cc(C)cc(C(=O)NC(=S)Nc2cccnc2)c1,0,0.32232273,8667 -202168,CCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1,0,0.32496682,8553 -202179,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.14565316,20509 -202180,COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)CC2)cc1,0,0.43093437,4871 -202188,Cc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1[N+](=O)[O-],0,0.21213748,15508 -202194,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c1,0,0.22713855,14436 -202207,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)CC1,0,0.109360315,22590 -202217,COc1cccc(CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)CC2)c1,0,0.56459415,2169 -202234,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)c1ccncc1,0,0.31677642,8961 -202235,O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC(CCCO)C1,0,0.19714612,16707 -202236,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCn1cncn1,0,0.19203416,17113 -202241,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccccc1F,0,0.34994155,7471 -202246,COc1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.27781895,11093 -202250,CCOC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.13695735,21068 -202284,Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1[N+](=O)[O-],0,0.31550062,9032 -202291,O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1cccc(Br)c1,0,0.097711764,23056 -202293,Cc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1,0,0.18703128,17479 -202295,Cc1ccc(N2CC(C(=O)NC(C)CCc3ccccc3)CC2=O)cc1,0,0.15810028,19660 -202313,CCCc1ccc2oc(C(=O)NCCc3nc(C(=O)OCC)cs3)c(C)c2c1,0,0.43626353,4717 -202315,Cc1cccc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.18084529,17950 -202319,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1,0,0.89661616,69 -202330,COc1ccccc1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.4318513,4848 -202337,COc1cccc(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.30444854,9579 -202341,CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)ccc2N1C(=O)C1CCC1,0,0.17274882,18571 -202346,COc1ccccc1N1CCN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.3097171,9310 -202354,Cc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)n1,0,0.4090225,5462 -202367,COc1ccccc1C(=O)NNC(=O)c1ccc(Br)o1,0,0.17333935,18530 -202378,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,0,0.20843588,15788 -202386,COc1cccc(CN2CC(C(=O)N(C)C3CCOCC3)CCC2=O)c1,0,0.15047114,20192 -202387,CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)nc1,0,0.3026362,9680 -202388,CC(=O)c1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)cc1,0,0.20118426,16381 -202396,Cc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.15220645,20065 -202410,O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCN(C(=O)c2ccccc2Br)CC1,0,0.52964586,2753 -202426,Cc1cccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1C,0,0.31375435,9110 -202427,Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCCC4C3=O)cc2)c(C)c1,0,0.11987756,22072 -202431,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.08886738,23382 -202442,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.38127312,6317 -202446,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.29894742,9902 -202448,O=C(NCc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O,0,0.20808452,15811 -202458,O=C(/C=C/c1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.20226589,16282 -202496,COc1cc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1OC,0,0.24041185,13483 -202505,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc(OC)c1OC,0,0.377863,6446 -202510,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCC1=CCCCC1,0,0.13456132,21218 -202530,CS(=O)(=O)CCC(C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O,0,0.20048541,16439 -202548,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(F)c1,0,0.51089084,3125 -202549,C/C(=N/NC(=O)c1ccc(Br)o1)c1cccs1,0,0.4710364,3907 -202550,O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(Br)c1,0,0.6123246,1577 -202552,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)CC1,0,0.44986695,4406 -202560,CC(=O)c1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1,0,0.20702258,15893 -202561,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)o1,0,0.3168402,8959 -202563,Cc1ccccc1NS(=O)(=O)c1ccc(-n2cccn2)cc1,0,0.4601449,4169 -202572,COc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.1725392,18588 -202578,COc1ccccc1N1CCN(C(=O)CCc2nnc3ccc(N4CCOCC4)nn23)CC1,0,0.16478695,19172 -202581,COc1cccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)c1,0,0.146103,20479 -202586,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.26330292,11958 -202590,Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)c1cccnc1O2,0,0.22303987,14747 -202592,CCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.1995709,16516 -202604,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)CC1,0,0.0936962,23220 -202646,CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.1324453,21340 -202648,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1OCC,0,0.14195357,20755 -202652,Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCOCC4)c(F)cc3c2=O)cc1,0,0.50371027,3261 -202675,Cc1cccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)n1,0,0.18828765,17386 -202680,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ncccc5C)n4n3)CC2)c1,0,0.20244105,16269 -202685,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CC1,0,0.13880952,20929 -202703,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCc1ccccc1,0,0.10723474,22686 -202715,COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)cc1,0,0.15010323,20212 -202722,COc1cccc(CNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1,0,0.22563952,14544 -202738,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CCCC(C)C4)CC3)cc2CC1C,0,0.106040664,22728 -202741,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1OC,0,0.21342197,15420 -202758,O=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1,0,0.37826976,6430 -202781,O=C(COc1cccc2ccccc12)N/N=C/c1ccco1,0,0.53751236,2605 -202787,CN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.14755476,20388 -202822,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,0,0.086170286,23467 -202824,O=C(C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCOCC1,0,0.20140816,16366 -202876,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,0,0.23234825,14030 -202879,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1,0,0.3448067,7688 -202907,CCc1nc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)no1,0,0.09605219,23127 -202909,COCC1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.15737784,19709 -202913,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCCCC1,0,0.18931767,17320 -202922,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.15891577,19609 -202924,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3ccccc32)O1,0,0.17130762,18667 -202932,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3O2)O1,0,0.13497986,21191 -202948,O=C(Cc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.2243513,14637 -202962,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.46853104,3959 -202987,Cc1cccc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C,0,0.29837337,9934 -202992,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,0,0.15704687,19729 -202995,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.10249893,22880 -203003,COc1ccc(OCC(=O)Nc2ccccc2N2CCCCC2)cc1,1,0.23280343,13992 -203012,CN1CCCN(C(=O)COc2ccccc2Br)CC1,0,0.1434944,20660 -203019,CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cccc(C)c2C)CC1,0,0.24313357,13286 -203027,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC,0,0.2470547,13027 -203035,CC(Oc1ccccc1)C(=O)N1CCN(C(=O)C(C)Oc2ccccc2)CC1,0,0.271971,11427 -203061,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl,0,0.11252964,22457 -203067,Cc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)no1,0,0.20533367,16026 -203069,CN1CCN(c2ccc(NC(=O)COc3ccccc3)cc2Cl)CC1,0,0.28357792,10747 -203090,O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccco1,0,0.3890115,6085 -203094,COc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2)cc1,0,0.26019886,12131 -203114,COc1cc(S(=O)(=O)NC2CCCC2)c(OC)cc1C,0,0.25937495,12193 -203135,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2Br)CC1,0,0.27042365,11542 -203136,Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.6361357,1327 -203138,Cc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.12801999,21605 -203147,O=C(CSc1nnnn1-c1cccnc1)Nc1ccccc1F,0,0.14679047,20431 -203149,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Cl)c1,0,0.2770487,11138 -203172,O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1,0,0.33888435,7915 -203195,COc1ccnc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C,0,0.3727669,6628 -203203,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.1556262,19830 -203212,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.15610881,19795 -203222,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.18655653,17529 -203229,COc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)c(OC)c1,0,0.43229753,4827 -203230,Cc1ccccc1NC(=S)c1ccc2ccccc2n1,0,0.40352497,5620 -203241,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.14236084,20735 -203260,O=C(O)CN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S,0,0.3965267,5827 -203262,COc1ccc(F)cc1COc1nc(C)nc2ccccc12,0,0.62545437,1437 -203279,CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C,0,0.16152598,19425 -203298,COc1ccc(C(C)=O)cc1CN1CC=C(c2ccccc2)CC1,0,0.23759551,13674 -203350,COc1cccc(OC)c1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.28804067,10485 -203374,O=S(=O)(c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)N1CCCC1,0,0.1774545,18238 -203375,Cc1ccc(Cl)cc1N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccco1,0,0.26341727,11954 -203399,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S,0,0.43218058,4834 -203400,O=C(O)COc1cccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1,0,0.512506,3093 -203401,O=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2,0,0.42332017,5059 -203429,O=C(NC1CCN(C(=O)Nc2cccc(F)c2)CC1)c1ccco1,0,0.10243683,22884 -203430,Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1,0,0.2819434,10844 -203432,Cc1sc2nc(C(C)C)nc(SCC(=O)NC3CC3)c2c1C,0,0.31744623,8923 -203455,Cc1cccc(NC(=O)CS(=O)CC(=O)Nc2cnc3ccccc3c2)c1C,0,0.13583578,21132 -203456,O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCCc1ccccc1,0,0.15658508,19762 -203459,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1,0,0.11934928,22102 -203461,O=C(NCCc1cccc(F)c1)C1CCCN(c2nc3ccccc3s2)C1,0,0.18336129,17779 -203464,CC1CCN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.14908627,20291 -203473,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.16034961,19505 -203479,Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1-n1cnnn1,0,0.19144362,17165 -203488,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1,0,0.16295013,19305 -203493,O=C(NC1CCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1,0,0.17706311,18259 -203494,CCOc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3C)CC2)cc1,0,0.2853699,10652 -203496,COc1ccc(C(=O)NC2CCN(CC(=O)NC3CCCCC3)CC2)cc1,0,0.18560566,17599 -203497,O=C(CN(C(=O)c1csnn1)c1ccccc1Cl)NC1CCCC1,0,0.18680018,17499 -203502,COc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(OC)cc2)cc1,0,0.116610155,22253 -203517,Cc1ccc(OCc2ccc(C(=O)O)o2)cc1C,0,0.121820286,21959 -203523,O=C(O)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.20623349,15957 -203526,CC(=O)Nc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)cc2)cc1,0,0.28537154,10651 -203548,C=C(C)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.2072431,15871 -203565,COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.53209543,2703 -203570,CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.20312406,16212 -203580,Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.09270037,23250 -203588,O=Cc1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.3022755,9704 -203592,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1ccccn1,0,0.2682861,11656 -203601,O=C(Nc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12905018,21533 -203604,CCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1,0,0.099358365,23001 -203614,CC(C)(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.10986559,22573 -203616,COc1cc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc(OC)c1OC,0,0.32173267,8690 -203634,O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15338486,19975 -203638,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCN2CCOCC2)cc1,0,0.22831994,14341 -203640,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2cccc(F)c2)cc1,0,0.27237502,11407 -203641,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.1856421,17597 -203645,O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.32268542,8649 -203668,CCOc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.22732663,14419 -203671,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc(OC)c1OC,0,0.40455502,5585 -203685,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(C)o1,0,0.36684942,6857 -203690,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccccc3s2)cc1,0,0.42613935,4988 -203697,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,1,0.3691208,6766 -203700,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nncs1,0,0.065693684,23956 -203709,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCCC3)n2C)c1,0,0.09594983,23132 -203720,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N,0,0.15562296,19832 -203722,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1,0,0.19721963,16700 -203737,O=C(O)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1,0,0.36992934,6734 -203742,Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)cc1Cl,0,0.24424455,13203 -203763,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.21536365,15268 -203766,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.20448792,16085 -203778,COc1cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc(OC)c1OC,0,0.37881723,6403 -203786,Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)O,0,0.23695628,13710 -203790,CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1,1,0.3929376,5956 -203803,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.12578517,21735 -203847,CCOc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,0,0.23727669,13691 -203854,CCOc1ccc2[nH]c3nc(SCC(=O)NCC4CCCO4)nnc3c2c1,0,0.17311442,18549 -203858,COc1ccccc1NC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.31213593,9201 -203866,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1OC,0,0.10433179,22808 -203871,O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccco1,0,0.12975763,21482 -203875,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nc(OC)n1,0,0.4718504,3879 -203887,CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(CC)C(=O)NC1CCCC1,0,0.26305348,11971 -203909,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)NC1CCCCC1,0,0.076633155,23731 -203927,CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1)c1ccccc1,0,0.22246975,14795 -203935,O=C(NCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.108950466,22614 -203938,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.3942025,5919 -203941,COCCCn1c(C)nnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.1156431,22301 -203948,Cc1cc(C)cc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1,0,0.25450087,12489 -203955,O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17788853,18183 -203983,O=S(=O)(Cc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.14170553,20767 -204020,COCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.16139127,19436 -204025,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(F)cc1,0,0.19315034,17021 -204032,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCO1,0,0.1469924,20419 -204036,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1Cl)c1ccco1,0,0.11308868,22419 -204044,O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccco1,0,0.42076236,5129 -204064,O=S(=O)(Nc1ccccc1Br)c1cccs1,0,0.31243077,9183 -204077,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1,0,0.22799458,14367 -204091,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18684156,17495 -204102,Cc1cc(NC(=O)CSc2nnc(C)n2C)no1,0,0.1174933,22209 -204113,CCCn1nnnc1SCC(=O)N1CCCCC1,0,0.1266192,21686 -204121,CCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1,0,0.17800134,18173 -204127,COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.124967195,21787 -204137,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)c1,0,0.112520106,22459 -204142,COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.1741713,18467 -204147,CC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(C)cc3)ccc1=O)OCO2,0,0.26772678,11688 -204187,COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3)CC2)cc1,0,0.1951024,16859 -204199,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0,0.12525523,21767 -204203,COc1cc(C(=O)NCCNC(=O)c2ccc(C)nc2)cc(OC)c1OC,0,0.43527937,4744 -204208,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)(C)C)c1ccc(OC)cc1,0,0.10732325,22681 -204212,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.109585024,22587 -204229,Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1,0,0.21972315,14978 -204244,O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCCC1)c1ccco1,0,0.084518485,23516 -204249,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)no1,0,0.27456433,11283 -204252,CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.13623455,21105 -204264,CCc1ccc(NC(=O)COC(=O)c2cccs2)cc1,0,0.1775977,18219 -204266,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4O)ccc1c23,0,0.609237,1615 -204270,COc1ccc(C(C(=O)NC2CCCC2)N(CCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.17683816,18276 -204271,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1,0,0.23249105,14021 -204272,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.25723255,12345 -204298,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.969801,10 -204299,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C4CCCC4)c3nc12,1,0.93883276,28 -204301,N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,1,0.85499805,127 -204335,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3=NCCS3)n2C)cc1,0,0.13583463,21133 -204343,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccccc1C,0,0.21784021,15092 -204349,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1,0,0.34239575,7779 -204365,O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1,0,0.2038668,16143 -204367,Cc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1,0,0.19859137,16583 -204391,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1nnn2Cc1ccccc1,0,0.16558829,19099 -204439,COc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OC,0,0.17167325,18644 -204440,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,0,0.19232912,17079 -204441,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1,0,0.21795039,15085 -204454,CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC1=NCCS1,0,0.04599838,24133 -204458,CCC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1nnc(C)s1,0,0.22216384,14809 -204473,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.13050872,21447 -204497,O=C(NCCCN1CCOCC1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.20202956,16306 -204504,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)ccc1O,0,0.34424898,7713 -204506,Cc1cccc(-c2noc(CCC(=O)NC3CCCC3)n2)c1,0,0.16489144,19163 -204520,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)NC6CC6)cc5)CC4)nc32)cc1,0,0.1857485,17587 -204522,CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC#N)C1=O,0,0.15191756,20084 -204546,CCc1ccccc1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.15340337,19969 -204565,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.30079675,9794 -204598,CC(=O)c1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.28854853,10459 -204605,O=C(NC1CC1)c1sc2ccccc2c1Cl,0,0.295919,10067 -204608,CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccco3)c2)SC1=S,0,0.55132824,2382 -204627,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC,0,0.20973699,15706 -204629,Cc1cc(C)nc(SCC(=O)Nc2nccs2)n1,0,0.2900153,10383 -204640,CSc1nsc(SCC(=O)Nc2ccccc2F)n1,0,0.18190503,17890 -204648,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCOCC2)cc1Cl,0,0.20444247,16090 -204651,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1Cl,0,0.1944117,16907 -204653,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.1312018,21409 -204656,CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccco1,0,0.22101192,14897 -204660,O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.27315155,11360 -204674,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.18768774,17426 -204676,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.20610948,15966 -204679,O=C(Nc1ccccc1Cl)NC1(C(=O)NCc2cccnc2)CCCCC1,0,0.23044915,14171 -204697,COc1cccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3F)NC(C)=O)CC2)c1,0,0.111620806,22502 -204708,CCOc1ccc(-n2nnnc2SCC(=O)NC2CCCC2)cc1,0,0.19627485,16759 -204721,CCOc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20359556,16168 -204726,CSc1nsc(SCC(=O)Nc2ccc(F)cc2F)n1,0,0.1716675,18647 -204727,Cc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.4193477,5160 -204733,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,0,0.3518729,7397 -204750,Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCCCN2CCOCC2)cc1,0,0.33087045,8279 -204768,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1,0,0.4280599,4937 -204778,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(Br)cc2)cc1,0,0.20317343,16208 -204796,Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,0,0.10790693,22659 -204797,Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1,0,0.22062863,14918 -204798,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.07603862,23751 -204813,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)cc1OC,0,0.12349834,21869 -204837,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)cc1,0,0.10908411,22609 -204840,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.1130893,22418 -204841,COc1ccc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3OC)NC(C)=O)CC2)cc1,0,0.11677058,22246 -204850,COc1ccc(C(=O)COC(=O)c2ccn(C)n2)cc1,0,0.1677393,18930 -204853,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)CC2)cc1,0,0.16543648,19108 -204863,COc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.18487436,17660 -204864,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1,0,0.16350418,19262 -204876,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.05793858,24052 -204884,O=C(N/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1)c1ccccc1,0,0.08863802,23391 -204910,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1cccnc1,0,0.49026266,3508 -204930,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCCC1,0,0.09020863,23337 -204950,O=C(COc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26265275,11988 -204956,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)CC1,0,0.14019811,20852 -204958,Cc1ccccc1NC(=O)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.12855732,21566 -204975,CCCc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.4847399,3615 -204993,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.16234224,19355 -205012,O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.1337816,21269 -205014,COc1ccc(OC)c(NC(=O)CSc2nc3scc(C)c3c(=O)[nH]2)c1,0,0.15764509,19688 -205015,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,0,0.25000587,12800 -205044,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.18547429,17605 -205048,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.21950063,14992 -205069,O=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)s2)[nH]n1,0,0.63479966,1336 -205073,O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)N2CCOCC2)c1,0,0.17644078,18305 -205077,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCCCC3)C2=O)cc1OC,0,0.38066605,6340 -205078,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)CCl)c1C#N,0,0.43933406,4638 -205091,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2nsc(Cl)c2Cl)cc1,0,0.1873244,17457 -205093,CCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16169864,19403 -205095,CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.17622921,18321 -205104,COc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1OC,0,0.32334965,8622 -205106,Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.20485477,16059 -205125,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.104763396,22787 -205138,CCOc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.12115106,22003 -205151,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)Nc1ccccc1F,0,0.14423513,20598 -205153,O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09663024,23100 -205160,COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c(OC)c1,0,0.38325167,6264 -205162,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1cccnc1,0,0.21063276,15621 -205167,Cc1cc(NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1,0,0.1852798,17625 -205168,COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)c1,0,0.2464996,13053 -205174,O=C(Nc1ccc(Cl)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.148352,20338 -205184,CCOc1ccc(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.25293174,12579 -205188,CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,0,0.21695673,15149 -205203,COc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.1479484,20365 -205221,O=C(CC1S/C(=N/N=C2CCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F,0,0.23717207,13694 -205224,COc1ccc(NC(=O)C/C(C)=N/NC(=O)CCc2ccccc2)c(OC)c1,0,0.2188284,15042 -205225,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.2423626,13342 -205228,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.17758399,18221 -205233,COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)o1,0,0.14951798,20259 -205256,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.44989836,4405 -205263,CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)CC1,0,0.101224676,22932 -205283,COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.23380455,13919 -205287,COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.3615818,7034 -205288,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c(OC)c1,0,0.33422858,8134 -205289,O=C(CSc1nncn1-c1cccnc1)Nc1cccc(C(F)(F)F)c1,0,0.12282449,21906 -205302,O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccc(Br)cc1,0,0.12991217,21474 -205322,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1nnn2Cc1ccc(F)cc1,0,0.19353858,16985 -205338,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1ccccc1,0,0.20868084,15770 -205366,O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1,0,0.36913717,6765 -205370,CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.16335343,19271 -205381,CC(C)n1c(SCC(=O)N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07295134,23832 -205393,Cn1nnc2cc(C(=O)Nc3ccccc3F)ccc21,0,0.36105147,7064 -205397,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1Cl,0,0.20380145,16149 -205399,COc1ccccc1CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13285239,21317 -205400,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1Cl,0,0.15488903,19882 -205404,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)c(Cl)c2)no1,0,0.10268084,22873 -205409,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1ccccc1F,0,0.1691138,18828 -205412,COc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.19786258,16641 -205424,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1,0,0.063425556,23983 -205430,COc1ccccc1CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.06132758,24013 -205434,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.076907635,23724 -205435,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.079968,23657 -205442,Cc1cccc(NC(=O)CSc2nnc(C)c(C)n2)c1,0,0.19322611,17012 -205456,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(Cl)cc1Cl,0,0.05916153,24038 -205459,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCCC3)nc2)cc1,0,0.30129245,9768 -205470,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.30640095,9471 -205475,CC(Oc1ccc(Cl)cc1)C(=O)NCC1CCCO1,0,0.107534364,22674 -205480,Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)o1,0,0.788721,337 -205506,O=C(NCc1ccccc1)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.1999723,16488 -205508,COc1ccc(C(=O)NC2CCN(CC(=O)N3CCCCC3)CC2)cc1,0,0.17139353,18661 -205509,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(C)cc(C)c3)C2)cc1,0,0.2970366,10012 -205517,Cc1cc([N+](=O)[O-])nn1CC(=O)N(C)C1CCCCC1,0,0.25634244,12388 -205536,CCc1ccc(NC(=S)N2CCC(NC(=O)c3ccccc3OC)CC2)cc1,0,0.24775858,12967 -205538,COc1ccc(C)cc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.24357416,13252 -205540,Cc1ccc(NC(=O)c2ccc3nccnc3c2)c(C)c1,0,0.27972135,10994 -205547,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.10555568,22750 -205551,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12856805,21564 -205561,O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCOCC1,0,0.17000555,18753 -205574,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.28509304,10664 -205580,O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.14305086,20682 -205586,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.10532735,22763 -205606,CCOC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.054117963,24081 -205631,O=C(c1ccccc1)N1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1,0,0.48374987,3632 -205658,O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1,0,0.13488027,21196 -205662,O=C(CSc1nncn1-c1ccccn1)Nc1ccccc1Cl,0,0.29357687,10189 -205664,O=S(=O)(c1ccc(N2CCOCC2)c(Cl)c1)N1CCOCC1,0,0.28482506,10681 -205665,Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)CO2,0,0.11925195,22111 -205667,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1,0,0.10009634,22978 -205673,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)s1,0,0.17804456,18166 -205698,Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.58640593,1884 -205702,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.20520583,16034 -205714,CC(C)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1275613,21633 -205716,Cc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)O,0,0.2367351,13723 -205717,O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1F)c1ccco1,0,0.06257418,23996 -205735,O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.2625204,11997 -205741,COc1cccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.19617108,16771 -205746,COc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1,0,0.13653359,21090 -205747,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(F)cc1,0,0.112203114,22470 -205749,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1cccc(Cl)c1,0,0.117988944,22182 -205753,COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)c(OC)c1,0,0.30448687,9575 -205757,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c(C)c1,0,0.16678898,19006 -205764,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.215849,15227 -205776,O=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1,0,0.2420585,13369 -205782,CCc1nc(SCC(=O)NNC(=O)c2ccc(C)cc2)c2ccccc2n1,0,0.355651,7244 -205805,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.12939289,21512 -205827,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)c1,0,0.16254413,19339 -205840,COC(=O)c1sc(NC(=O)CSc2nc3cccnc3n2C)nc1C,0,0.2589924,12219 -205856,CCSc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1,0,0.5513451,2380 -205857,CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23858587,13610 -205863,O=C(NCc1ccco1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.16706084,18986 -205869,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.368818,6775 -205886,COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.14976133,20238 -205888,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.16022761,19515 -205890,Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1nccs1,0,0.15149863,20113 -205894,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1nccs1,0,0.09166521,23294 -205903,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.17302857,18553 -205907,COc1ccccc1C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.17201242,18622 -205927,Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.09893283,23012 -205939,CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.086991385,23438 -205973,Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CCCCC2)n1,0,0.22433546,14639 -205974,O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(F)cc1,1,0.30379173,9617 -205979,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1Cl,0,0.32691664,8464 -205997,COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.10423268,22812 -206000,Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14495493,20551 -206003,Cn1c(O)c(N=NC(=O)CNC(=O)c2ccccc2)c2cc(Br)ccc21,0,0.35957184,7118 -206005,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCCc1ccccc1,0,0.115897484,22281 -206011,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCC1,0,0.085788526,23482 -206014,Cc1cc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)no1,0,0.12662826,21683 -206024,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(C(C)=O)cc2)c1OC,0,0.2881938,10476 -206039,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cccc(C(C)=O)c2)c1OC,0,0.29117486,10332 -206044,Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1C,0,0.12525196,21768 -206045,Cc1nn(CC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C,0,0.20167518,16338 -206047,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1,0,0.19187692,17126 -206051,CC(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)OCO3)c1,0,0.22759354,14401 -206053,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1,0,0.13282065,21319 -206068,COc1cc(NC(=O)COc2ccccc2Cl)ccc1NC(=O)c1cccs1,0,0.30702618,9446 -206074,Cc1cccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c1,0,0.25147742,12690 -206087,COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1-n1cnnn1,0,0.4137559,5318 -206100,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc2c(c1)OCO2,0,0.26979992,11575 -206111,CCOc1ccc(N2CC(C(=O)Nc3ccncc3)CC2=O)cc1,0,0.19312088,17024 -206113,CC1CCCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)C1,0,0.34976044,7480 -206131,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NC2CCCCC2)cc1,0,0.3717008,6668 -206139,O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.06689096,23935 -206141,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccccc1F)NC1CCCCC1,0,0.05916836,24037 -206169,CCn1c(SC(C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.19369236,16971 -206176,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1F,0,0.26001808,12141 -206187,CC(C)(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.21830286,15063 -206189,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCCC1,0,0.1526073,20041 -206192,CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,0,0.22818634,14352 -206193,O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2,0,0.52632695,2807 -206202,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.11437836,22364 -206210,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1C,0,0.1498192,20233 -206213,CCC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.241092,13438 -206214,O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccco2)CC1,0,0.13598353,21120 -206248,CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)O1,0,0.266925,11735 -206258,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.25196615,12651 -206282,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.037969384,24153 -206295,CN(C)c1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2395093,13540 -206306,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC,0,0.10672152,22702 -206310,CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.15681423,19740 -206314,COc1ccc(Cl)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.21354592,15411 -206318,Cc1cc(C(=O)Nc2ccc3ccccc3c2)oc1C,0,0.46786463,3981 -206319,COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.34053552,7853 -206321,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.18033992,17996 -206342,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(C)c(C)c2)no1,0,0.110566944,22545 -206348,COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1,0,0.13201836,21364 -206354,CCc1nnc(NC(=O)CSc2nnc(C(C)NC(=O)c3ccccc3)n2C)s1,0,0.21574317,15233 -206382,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)Nc1ccc(F)cc1,0,0.17287152,18565 -206385,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1F,0,0.13541509,21167 -206398,Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.38099277,6327 -206407,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CNC(=O)c1cccs1,0,0.12859745,21561 -206419,Cc1cc(C)c2nc(SCC(=O)Nc3cc(C)on3)c(C)cc2c1,0,0.37741566,6461 -206433,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccccc2Cl)cc1,0,0.31669697,8970 -206442,COC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1,0,0.11877108,22134 -206463,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCCC3)ccc12,0,0.20392203,16140 -206470,COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.1097537,22577 -206476,Cc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1,0,0.12850538,21572 -206482,CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2,0,0.1263993,21704 -206498,CN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CCCCC1,0,0.25718936,12346 -206504,Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.26556793,11813 -206515,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.25025746,12776 -206518,COc1ccc(CNC(=O)C2CCCN(C(=O)Nc3ccccc3OC)C2)cc1,0,0.1920839,17103 -206525,CC(C)(C)c1nc(SCC(=O)NNC(=O)c2ccccc2)c2ccccc2n1,0,0.33814517,7948 -206540,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C,0,0.17110783,18682 -206543,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1C,0,0.13811104,20975 -206555,O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)c2cccs2)cc1,0,0.42849487,4927 -206575,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.08854162,23394 -206581,O=C(NCc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.123961285,21846 -206583,O=C(COc1ccccc1O)NCCN1CCOCC1,0,0.18921697,17327 -206596,CC1CCN(C(=O)CSc2nc(C3CC3)nc3ccccc23)CC1,0,0.27976325,10990 -206619,CCN(CC)C(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(OC)cc1,0,0.078600705,23688 -206622,CC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.08445798,23519 -206638,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1,0,0.07359217,23815 -206648,Cc1cccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.13569322,21150 -206673,O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.32190388,8683 -206694,COc1cccc(NC(=O)N2CCCC2C(=O)Nc2cc(C)ccc2OC)c1,0,0.18721454,17470 -206700,COc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCC2)cc1,0,0.12167551,21969 -206703,CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1,0,0.18328778,17789 -206717,COCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.10110737,22939 -206732,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCC2)o1,0,0.14030696,20849 -206737,CC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1,0,0.18307917,17802 -206784,O=C(Nc1ccccc1N1CCOCC1)c1cc2ccccc2o1,0,0.44044167,4611 -206788,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc3c(c2)OCCO3)cc1,0,0.29268694,10248 -206793,O=C(NC1CCCCC1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.07483807,23787 -206810,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)c1,0,0.10322417,22848 -206828,Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)no1,0,0.22520022,14565 -206848,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccc(F)cc3)CC2)cc1,0,0.20241451,16271 -206851,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[nH]2)C1,0,0.1557419,19825 -206861,COc1ccccc1-c1ocnc1C(=O)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.36286804,6971 -206862,CC(=O)Nc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1,0,0.267785,11682 -206892,CC(=O)Nc1nnc(SCC(=O)N2CCc3ccccc32)s1,0,0.112350084,22464 -206897,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.12266312,21916 -206905,COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1OC,0,0.21327996,15433 -206916,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1cnccn1,0,0.16531709,19122 -206937,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C(C)NC(=O)c1ccccc1F,0,0.14099224,20808 -206951,COc1ccc2nc(SCC(=O)NC3CCCCC3)[nH]c2c1,0,0.15760782,19691 -206960,COc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1,0,0.5330629,2679 -206961,O=C(Nc1ccccc1F)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14468578,20572 -206967,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2OC)ccc1O,0,0.31009975,9293 -206976,CCc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.32565942,8519 -206994,COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2C)CC1,0,0.38708335,6148 -207021,CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccco1,0,0.07970729,23665 -207022,CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCC1,0,0.102410994,22887 -207036,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3cccc(O)c3)nc2s1,0,0.2608494,12089 -207046,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc3ccccc3c2)CC1,0,0.43767306,4680 -207051,Cc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1C,0,0.15679742,19743 -207065,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.15924878,19586 -207082,Cc1ccc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c1,0,0.29287732,10232 -207085,Cc1cc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1,0,0.31847477,8856 -207089,Cc1cccc(C)c1N(CC(=O)NCc1ccccc1)C(=O)c1csnn1,0,0.28884667,10443 -207100,O=C(NCc1ccc(F)cc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1,0,0.16422912,19208 -207126,Cc1occc1C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1,0,0.12934293,21519 -207128,CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C,0,0.21544376,15259 -207150,COc1ccc(OC(C)C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1,0,0.110600755,22541 -207162,O=C(CCCl)Nc1nnc(SCC(=O)NC2CCCC2)s1,1,0.54270154,2522 -207163,Cc1ccc(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.20207834,16299 -207169,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CCCC1,0,0.13422543,21238 -207171,Cc1cc(NC(=O)CS(=O)CC(=O)Nc2c(C)cccc2C)ccc1-n1cnnn1,0,0.26935083,11598 -207179,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)c1,0,0.14510398,20541 -207192,CC(C)c1nc(SCC(=O)NC2CCCC2)c2ccccc2n1,0,0.26106694,12081 -207194,CCOCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.23443769,13877 -207209,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.1392513,20899 -207211,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.1917452,17135 -207212,COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.1370146,21062 -207215,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F,0,0.25863102,12249 -207235,N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.20517816,16036 -207239,CC1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.11978744,22076 -207264,O=C(NC(=S)Nc1cccnc1)c1ccccc1,0,0.29703617,10013 -207271,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC,0,0.23759271,13675 -207295,CCC[C@@H](CNC)NC[C@H](Cc1ccccc1)NCCCCc1ccccc1,0,0.46802267,3971 -207303,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)cc1,0,0.2141523,15366 -207304,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4ccccc4)C(=O)N23)cc1,0,0.29511455,10105 -207324,Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)c1,0,0.12886246,21545 -207344,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.13541886,21166 -207345,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(C)cc4)C(=O)N23)cc1,0,0.22699186,14447 -207348,COC(=O)c1ccc2[nH]c(C(C)(C)O)c(C)c2c1,0,0.42399418,5037 -207361,COC(=O)c1cc(Cl)cc2c(C)c(C(C)(C)O)[nH]c12,0,0.5308576,2726 -207373,COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1,0,0.48831573,3548 -207377,Cc1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)o1,0,0.31673202,8965 -207408,Cc1ccc(C(=O)NCCNC(=O)COc2ccc(C)c(C)c2)cn1,0,0.19097114,17201 -207425,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,0,0.055941995,24069 -207445,COc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1,0,0.34226063,7784 -207467,CN1CCN(C(=O)COc2ccc3ccccc3c2)CC1,0,0.1629665,19303 -207473,COCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccccc1,0,0.19912747,16551 -207474,Cc1ccnc(SCC(=O)N2CCc3ccccc32)n1,0,0.16579042,19085 -207484,O=C(COc1ccc2c(c1)OCO2)Nc1nncs1,0,0.18866944,17357 -207495,O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(C(=O)O)cc1,0,0.10659758,22708 -207517,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c1,0,0.10056674,22962 -207530,COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1C(=O)N1CCOCC1,0,0.18566535,17594 -207531,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)CC1,0,0.14884862,20311 -207533,COc1cc(C)c(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1C,0,0.08727917,23432 -207542,CC(CNC(=O)c1ccco1)NC(=O)c1ccco1,0,0.1325709,21332 -207547,Cc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,0,0.37725997,6465 -207554,CCCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.255614,12426 -207559,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCCC1,0,0.085788526,23483 -207578,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)C,0,0.14768864,20381 -207581,CCc1cccc(CC)c1NC(=O)CSc1nnc(C2CC2)n1C,0,0.13890128,20921 -207603,CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccc(Br)o2)cc1,0,0.13705729,21058 -207612,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(Br)c1,0,0.38855684,6100 -207619,COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ncn[nH]1,0,0.27196506,11429 -207620,CCC/C=N/O,0,0.39212325,5984 -207645,COc1ccc(CCNS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.30598733,9494 -207648,Cn1c2ccccc2c2nnc(SCC(=O)NC3CC3)nc21,0,0.1724427,18593 -207654,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1,0,0.3655414,6888 -207694,COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)cc1,0,0.1956846,16816 -207699,O=C(CSc1ncccn1)Nc1cccc2ccccc12,0,0.3242357,8579 -207700,CC(C)(C)C(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.091305025,23306 -207708,CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)o1,0,0.11232006,22466 -207715,O=C(NC1CCCCCC1)C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.17765187,18210 -207732,Cc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)c1,0,0.20204423,16304 -207745,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.15462907,19899 -207754,Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C4CCCCC4)c3nc12,1,0.93297744,33 -207768,Cc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.111414805,22510 -207769,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.19167148,17146 -207778,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)N2C=C1,0,0.21585405,15225 -207784,COc1cccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)c1,0,0.40255764,5655 -207788,CC(C)C1Oc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.15601918,19802 -207790,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccccc2-c2ccc(C)o2)cc1,0,0.39303076,5950 -207794,O=C(CN(C(=O)C1CSC(=O)C1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2,0,0.19043319,17243 -207798,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)cc2)CC1,0,0.2007981,16408 -207799,CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.13318522,21304 -207809,Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)no1,0,0.2515852,12682 -207815,O=C(c1cc(Br)ccc1Cl)N1CCN(c2ncccn2)CC1,0,0.2623244,12012 -207826,COc1ccc2nc(SCC(=O)NC3CC3)c(C#N)cc2c1,0,0.5005363,3307 -207842,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCOCCOCCOCCOCC2)cc1,0,0.16196673,19380 -207846,O=C(CCCC(=O)Nc1ccccc1Br)N/N=C/c1c(F)cccc1Cl,0,0.45977843,4180 -207863,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccn1,0,0.17388655,18487 -207866,Cc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.14374968,20637 -207873,O=C(NC1CCCC1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.115458235,22307 -207877,Cc1cc(NC(=O)c2ccco2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1,0,0.30240956,9700 -207882,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1,0,0.08039356,23646 -207885,CSc1nnc(CCNS(=O)(=O)c2ccccc2Br)n1C,0,0.14245132,20727 -207895,Cc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.45694315,4235 -207897,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.36455548,6918 -207900,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccc(C(C)(C)C)cc1,0,0.37661412,6497 -207911,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)COc2ccccc2)c1,0,0.23242836,14026 -207962,CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.16958977,18790 -207972,COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1OC,0,0.29169413,10298 -207973,O=C(COC(=O)c1ccccn1)Nc1nc(-c2ccccc2)cs1,0,0.20512916,16039 -207983,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1,0,0.3913951,6007 -207992,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)c1,0,0.1811537,17938 -208001,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.1893301,17315 -208006,O=C(NNC(=O)c1ccccc1F)c1cccs1,0,0.24722758,13014 -208008,O=C(NNC(=O)c1cccs1)c1ccc(Br)cc1,0,0.27003056,11564 -208009,COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.23604925,13765 -208038,Cc1cc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)ccc1Cl,0,0.36866328,6780 -208042,CN(C(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.39439848,5908 -208052,COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1OC,0,0.45245433,4342 -208063,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1cccc(C(F)(F)F)c1,0,0.101374984,22925 -208067,CCOc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccc(C)cc34)CC2=O)cc1,0,0.34689185,7596 -208072,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCN1CCOCC1,0,0.097989194,23046 -208076,O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCOCC1,0,0.47135267,3898 -208079,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1,0,0.25530472,12444 -208083,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1,0,0.6736822,992 -208085,Cc1ccc(S(=O)(=O)/N=C(/Nc2cccc(O)c2)c2ccccc2)cc1,0,0.3782808,6427 -208086,COc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1,0,0.3478007,7564 -208104,O=C(CSc1nncc2ccccc12)Nc1ccccc1,0,0.2325552,14013 -208106,Cc1ccc(N2CC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1,0,0.2004733,16440 -208107,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccccc1F,0,0.19466639,16883 -208115,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1,0,0.22206753,14816 -208116,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.12510647,21775 -208131,CCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.27117983,11495 -208139,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1C,0,0.11264352,22447 -208140,CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.077168435,23714 -208149,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccnc1,0,0.15751036,19698 -208158,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.14879382,20314 -208174,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21,0,0.3040513,9603 -208199,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.10105461,22943 -208203,COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.16193658,19384 -208211,CC(C)(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.13699499,21063 -208217,COc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.24818185,12931 -208233,COc1ccccc1N(CC(O)CN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.3124322,9182 -208259,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.14052753,20834 -208271,COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.31031114,9281 -208276,COc1cc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc(OC)c1OC,0,0.36248258,6990 -208278,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.2624915,11999 -208285,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1C,0,0.17167649,18643 -208299,O=C(N/C(=C\c1cccnc1)C(=O)N1CCCCC1)c1cccc(Br)c1,0,0.097711764,23057 -208303,CN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.1220663,21948 -208317,CCOc1ccccc1N1CC(C(=O)N2CCOCC2)CC1=O,0,0.10088576,22949 -208322,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.16286625,19316 -208330,Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.2073541,15863 -208332,Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)c([N+](=O)[O-])c1,0,0.24285382,13308 -208337,CCOc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.37581253,6523 -208341,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1,0,0.33701983,8001 -208348,CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.071147025,23869 -208352,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCCN1CCCCC1C,0,0.09224151,23268 -208367,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCCCCC1)CCO2,0,0.1019386,22905 -208400,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.23080891,14145 -208409,CCN(CC)Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N,0,0.49282044,3466 -208412,CCCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1,0,0.5531406,2353 -208420,COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1,0,0.082127325,23598 -208422,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(C)=O)c3)c(C)o2)c1,0,0.12878028,21553 -208433,CC(C(=O)N1CCN(Cc2ccccc2)CC1)n1ncn2cccc2c1=O,0,0.16667031,19019 -208450,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C,0,0.112425424,22461 -208455,CC(C)N(CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O)Cc1ccccc1,0,0.14201903,20753 -208476,C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.32281807,8644 -208478,COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N4CCCCC4)ccc3c2=O)cc1,0,0.2585409,12259 -208488,CCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.08624707,23465 -208493,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.19134222,17183 -208500,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)C1,0,0.087648146,23421 -208507,COc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.23706153,13703 -208508,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)cnc1N,0,0.42706105,4967 -208510,Cn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1SC2,0,0.3475782,7570 -208531,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1,0,0.46421283,4080 -208542,COc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,0,0.5132734,3076 -208552,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.09758618,23065 -208553,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c(OC)c1,0,0.1447755,20566 -208555,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCC(C)CC3)c3ccccc3c2=O)cc1Cl,0,0.111252174,22518 -208556,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1OC,0,0.12944573,21509 -208559,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCCC3)c3ccccc3c2=O)cc1OC,0,0.10032124,22971 -208590,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1C,0,0.16129756,19440 -208593,Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.20159078,16347 -208600,CCOc1ccccc1CNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.09763244,23062 -208607,CCOc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.35833782,7148 -208624,CN(C)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.12008935,22064 -208656,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.22713844,14437 -208661,O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,0,0.29291233,10231 -208663,CCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(OCC)ccc21,0,0.4692937,3945 -208672,Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)c1,0,0.26140136,12064 -208676,CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10183869,22913 -208705,Cc1ccccc1CCNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.19407468,16931 -208724,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.075484864,23766 -208730,CCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.3580449,7157 -208734,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(OC)cc2)c(C)n(C)c1C,0,0.2981189,9953 -208746,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3)c21,0,0.39403751,5921 -208747,COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)cc1,0,0.32696873,8462 -208772,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21)CC(C)C,0,0.092568524,23257 -208780,COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)c1,0,0.1494683,20263 -208794,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccco4)ncc3c2c1,0,0.24937323,12840 -208795,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)cc1,0,0.4750401,3818 -208802,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2N)c1,0,0.21151571,15556 -208803,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3C)c2N)c1,0,0.26184157,12045 -208826,O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(Br)cc1,0,0.25697583,12352 -208837,Cc1ccc2c(c1)N(CCC(=O)NCCCN1CCCC1)C(=O)C(C)O2,0,0.058697347,24047 -208841,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCc1ccccc1Cl,0,0.29891327,9905 -208843,COc1ccc(N(C)C(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.43081307,4873 -208848,COc1ccccc1N1CCN(C(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.59843296,1754 -208851,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCOCC1,0,0.11272635,22441 -208862,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OCC,0,0.25985214,12154 -208868,Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2,0,0.21585378,15226 -208901,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.21915188,15018 -208909,COc1cccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)c1,0,0.27863845,11047 -208920,O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCOCC1,0,0.29577312,10073 -208957,O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccccc1,0,0.062117193,24001 -208966,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.549426,2422 -208970,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.41157657,5372 -208976,COc1cccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)c1,0,0.4466325,4480 -208980,COc1ccccc1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.2837977,10734 -208994,CC1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2N)CC1,0,0.20409031,16117 -209004,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1,0,0.26726893,11716 -209008,O=C(Nc1cc(F)ccc1F)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.24849209,12908 -209026,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccc(Cl)nc1,0,0.46113133,4137 -209030,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OC,0,0.17850849,18132 -209043,CCC1CCCCN1CCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.21293661,15457 -209047,CCOc1ccc(CNC(=O)CN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.2544518,12492 -209048,Cc1cccc(C)c1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.25671655,12365 -209049,Cc1cc(C)cc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1,0,0.28203574,10838 -209055,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.3169048,8956 -209072,COc1cc(C(=O)NCCC(=O)NCc2c(F)cc(F)cc2F)cc(OC)c1OC,0,0.18622302,17546 -209073,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,0,0.28104308,10908 -209082,CCOc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.1066387,22707 -209093,Cc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1,0,0.30213144,9713 -209094,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c(=O)n2[nH]1,0,0.3180219,8891 -209097,CCc1ccc(S(=O)(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1,0,0.31068105,9264 -209101,CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)s1,0,0.23496759,13847 -209107,N#CCCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.27980855,10987 -209120,CCc1cccc(C)c1NC(=O)CCCn1c(=O)c2cccn2c2cccnc21,0,0.2693926,11594 -209121,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCC3)ccc21,0,0.4018086,5676 -209122,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21,0,0.21031767,15645 -209126,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1,0,0.23121496,14119 -209129,Cc1[nH]c(C)c(S(=O)(=O)Nc2ccc(F)cc2Cl)c1C(=O)N1CCCC1,0,0.24102724,13445 -209142,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)CC1,0,0.12641524,21701 -209145,CC1CCCC(NC(=O)CN2C(=O)COc3ccccc32)C1C,0,0.12667237,21679 -209156,Cc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1,0,0.13418528,21242 -209232,CCc1ccc(C2=NN(CCC(=O)NCC3CCCO3)C(=O)CC2)cc1,0,0.21009432,15663 -209236,CCc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.08549251,23486 -209241,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2585129,12263 -209248,CCOC(=O)C1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(C)cc34)c2)CC1,0,0.2635048,11950 -209259,Cc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.20350742,16179 -209280,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.10129041,22930 -209286,CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCC4)nc(C)n3n2)cc1,0,0.44398645,4530 -209299,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1,0,0.30721965,9431 -209326,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.14676449,20434 -209347,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.22447892,14622 -209348,Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1,0,0.24862283,12894 -209366,CCCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.21056876,15625 -209384,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)Cc1ccc(F)cc1,0,0.3673991,6832 -209385,CCOc1ccc(OCC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.16950947,18792 -209399,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1,0,0.1651269,19143 -209408,O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.4554057,4278 -209417,COc1cc(/C=N/NC(=O)c2cc(C)oc2C)ccc1OCc1ccccc1,0,0.59956163,1739 -209421,O=C(N/N=C/c1ccccc1F)c1ccccc1OCc1ccccc1,0,0.54728657,2466 -209430,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCCC(C)C3)cc2)cc1,0,0.31844914,8859 -209431,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.4136923,5320 -209441,CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1,0,0.1278203,21618 -209445,Cc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.34892327,7513 -209447,Cc1nn(C)c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1,0,0.29166797,10301 -209461,COc1cccc(CN(C(=O)c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.17878507,18107 -209482,CC1CCCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.07445529,23795 -209492,Cc1cccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1C,0,0.20927338,15735 -209514,CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.36810708,6802 -209525,CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.36354402,6947 -209526,COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.1442187,20600 -209531,CCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3C)ccc21,0,0.2140167,15374 -209538,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.24545822,13127 -209559,Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)CC3CCCO3)c(C)c2cc1C,0,0.49407127,3433 -209564,CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1,0,0.79293835,326 -209586,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CN1CCc2ccccc21,0,0.6250007,1446 -209588,Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1,1,0.97599435,7 -209601,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccsc2)nnn1-c1nonc1N,0,0.47836277,3747 -209609,CCn1cc(C(=O)N(C)CC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.16604963,19067 -209612,CCCN(CCC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.26689065,11737 -209649,CC1CC(C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1,0,0.17016365,18742 -209654,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(C)=O)CC3)CC2)cc1,0,0.23600885,13768 -209662,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)ccc1Cl,0,0.21662743,15172 -209674,CCOC(=O)C(CCC(C)=O)C(=O)c1ccccc1,0,0.12599474,21721 -209686,CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.10115234,22936 -209702,O=S(=O)(Nc1cccc2ccccc12)c1ccccc1F,0,0.5098718,3142 -209708,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0.36437398,6924 -209722,Cc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1,0,0.15437765,19909 -209731,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CC2)cc1,0,0.24638127,13067 -209738,Cc1cc(C)c(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)o1,0,0.36017317,7101 -209768,Cc1oc(-c2ccc(F)cc2)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.08411899,23529 -209783,O=C(Nc1cccc(Cl)c1Cl)c1ccccc1OCC(=O)N1CCOCC1,0,0.15745379,19703 -209819,Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)n1,0,0.2742658,11295 -209824,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)ccc21,0,0.15426902,19916 -209839,COc1cccc(CN2CC(C(=O)NCc3cccc(Cl)c3)CCC2=O)c1,0,0.24015592,13501 -209845,O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.07610456,23748 -209853,Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.49068344,3500 -209854,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.2862597,10593 -209858,CCC(C(=O)NCCc1ccc(OC)c(OC)c1)n1nc(C)n2c(cc3occc32)c1=O,0,0.27081686,11520 -209860,CCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1,0,0.3188019,8836 -209863,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCCN1CCOCC1,0,0.19375847,16960 -209870,COc1ccc(OCc2cc(C(=O)N3CCN(CC4CC4)CC3)no2)c(Cl)c1,0,0.33768678,7965 -209872,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1,0,0.14096601,20809 -209874,Cn1nnnc1SCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.06743306,23930 -209878,O=C(c1ccc(Cl)s1)N1CCCC(CO)(CCc2ccccc2)C1,0,0.21601021,15216 -209879,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCCC2=O)cc1,0,0.2283543,14336 -209880,CSc1ccccc1OCc1cc(C(=O)NCc2csc(C(C)C)n2)no1,0,0.36114,7058 -209886,O=C(Nc1ccnn1C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1,0,0.17614141,18327 -209889,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,0,0.10118371,22935 -209918,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCc4cnn(C)c4)cc3o2)cc1OC,0,0.31811115,8882 -209921,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)cs1,0,0.28029886,10953 -209922,CC(Cc1cnccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.27728108,11127 -209930,CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1,0,0.41156143,5373 -209935,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1Cl)Nc1ccccc1,0,0.1387699,20931 -209941,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1,0,0.123446785,21874 -209950,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.35440424,7296 -209953,Cc1cc(C)c(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1,0,0.17772315,18205 -209955,O=C1CCC(C(=O)N2CCCC2)CN1Cc1cccc(C(F)(F)F)c1,0,0.13188042,21376 -209967,CC1CN(C(=S)NC(=O)c2ccccc2)CC(C)O1,0,0.3507488,7434 -209968,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1ccccc1Br,0,0.40204787,5669 -209975,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1,0,0.20356613,16169 -209985,CCOc1ccc(S(=O)(=O)NC2CCCCC2C)cc1,0,0.23298302,13976 -209987,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,0,0.38698906,6152 -210008,COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)o1,0,0.3958619,5850 -210013,Cc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.23742369,13685 -210015,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)cs1,0,0.19332165,17005 -210027,CCn1nc(C)c(CN2CCCC(CNS(=O)(=O)c3ccc(OC)cc3)C2)c1C,0,0.3230434,8635 -210034,CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1,0,0.21828094,15066 -210050,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14973553,20242 -210051,CCCc1ccc2oc(C(=O)NCCc3cnn(C)c3)c(C)c2c1,0,0.31719148,8943 -210061,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.17298645,18559 -210065,O=C(NCc1cccc(Cl)c1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.28677073,10559 -210072,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCOCC2)s1,0,0.21997514,14960 -210078,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)on2)C1,0,0.23624279,13756 -210080,CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1,0,0.17238665,18599 -210098,COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)c(OC)c1,0,0.43050674,4885 -210111,COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCOCC2)no1,0,0.30401403,9605 -210117,COCc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)o1,0,0.25255293,12607 -210121,CC(C)CCN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.09832046,23037 -210152,COc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c(OC)n1,0,0.45037484,4392 -210154,CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1,0,0.16890141,18847 -210165,COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccc(Br)cc1,0,0.24478249,13171 -210171,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(OC)o2)C1,0,0.3040577,9602 -210177,CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.08402901,23533 -210180,CCCN(CC1CCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.3234594,8612 -210199,O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S,0,0.36838135,6791 -210201,CCOC(=O)c1ccc(S(=O)(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.21048672,15629 -210231,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,0,0.29362962,10185 -210246,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2csnn2)C1,0,0.32900453,8363 -210251,Cc1ccn(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1,0,0.1258193,21730 -210268,CNC(=O)c1cc(S(=O)(=O)N2CC(C)OC(C)C2)ccc1N1CCOCC1,0,0.1334707,21287 -210281,COc1ccccc1CN1CC(C(=O)NCc2cnn(C)c2)CCC1=O,0,0.10567229,22744 -210312,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccccc2OC(F)F)C1,0,0.25427896,12499 -210315,C=CCOc1cccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)c1,0,0.3378652,7958 -210328,COc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)cc1OC,0,0.6268025,1422 -210329,CSc1ccccc1OCc1cc(C(=O)N2CCNC(=O)C2)no1,0,0.16757357,18947 -210337,O=C(NCc1ccon1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.122700624,21913 -210338,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCSCC3)c2)CC1,0,0.1043211,22809 -210357,CN1N=C(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)CCC1=O,0,0.16412126,19222 -210371,O=C(NNC(=S)NCC1CCCO1)c1cc(Br)ccc1Cl,0,0.25484136,12467 -210385,CCn1c(C)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1128497,22433 -210389,COc1cccc(OC)c1C(=O)Nc1ccc(Br)c(C(=O)c2ccccc2)c1,0,0.5480185,2453 -210395,COc1ccccc1N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.5567407,2290 -210412,c1ccc(-n2ccnc2)cc1,0,0.3032425,9641 -210424,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)cc2CC1C,0,0.13226941,21349 -210443,Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3)cc1CC2,0,0.1891449,17331 -210464,Cc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c(C)c1,0,0.044007443,24138 -210466,COc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1,0,0.10272236,22872 -210472,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2cc(C)ccc2C)cc1,0,0.21347727,15418 -210480,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F,1,0.094739676,23184 -210484,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCOCC2)cc1C,0,0.14371815,20640 -210487,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccco2)cc1OC,0,0.15064119,20176 -210491,Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2C(C)C)s1,0,0.16896862,18842 -210492,CC(Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10927813,22595 -210499,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)s1,0,0.21569082,15239 -210507,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.12694322,21666 -210516,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1cccnc1,0,0.13109209,21417 -210519,O=C(c1ccco1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.44080272,4604 -210545,CCCOc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.23209834,14050 -210556,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.11869072,22138 -210565,O=C(CSc1cn[nH]n1)Nc1nc2ccccc2s1,0,0.28214434,10831 -210566,COc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.31734854,8928 -210571,COCc1cc(C)nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C#N,0,0.30717894,9435 -210574,O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.22208832,14814 -210578,O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCCc1ccccc1,0,0.15002286,20218 -210584,Cc1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)O2,0,0.104377806,22806 -210592,COC(=O)c1ccccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.15661985,19756 -210611,Nc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc4ccccc34)n12,0,0.2132971,15431 -210647,CCOC(=O)N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1,0,0.2433062,13273 -210660,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1,0,0.2349431,13849 -210689,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3oc(C)c(C(C)=O)c3c2)c1,0,0.5983967,1756 -210694,CCc1nc(SCC(=O)Nc2cc(C)ccc2OC)c2c(C)c(C)sc2n1,0,0.5767851,2000 -210714,Cc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1,0,0.35263857,7362 -210731,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.17565954,18366 -210734,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.14933495,20272 -210741,COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.061515827,24011 -210753,Cc1ccccc1CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13252538,21334 -210758,CC(C)NC(=O)Cn1c(SCC(=O)NC2CCCC2)nc2ccccc21,0,0.14902346,20298 -210764,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.09275101,23247 -210767,O=C(Nc1c(F)cccc1F)C1CCN(C(=O)c2cccs2)CC1,0,0.22990817,14213 -210809,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1,0,0.15965846,19562 -210811,CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.10640373,22717 -210825,O=C(NC1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.18349294,17765 -210840,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2)c1,0,0.2230597,14744 -210852,Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.14540587,20525 -210861,COc1cccc(NC(=O)NC2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1,0,0.1927635,17048 -210873,CN1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.12883769,21548 -210886,COc1ccc(-c2nc(SCC(=O)N3CCCC3)n[nH]2)cc1,0,0.2221928,14808 -210892,Cc1ccc(C(=O)NCCCNC(=O)c2ccc(Cl)cc2)cn1,0,0.28446147,10707 -210916,COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C(=O)O)cc1OC,0,0.12575887,21740 -210926,COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)cc1OC,0,0.2712593,11488 -210931,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,1,0.82202804,221 -210943,C=CCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC,0,0.22675146,14465 -210951,O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1,0,0.46087807,4144 -210956,O=C(NCCN1CCOCC1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.10684373,22698 -210964,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.08662011,23446 -210970,CC1CCCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)C1,0,0.15059054,20183 -210978,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.14929365,20277 -210993,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccco1,0,0.21951598,14991 -211005,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2cccnc2)cc1,0,0.22455116,14616 -211009,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1,0,0.07418569,23800 -211010,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20425414,16110 -211017,CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1F,0,0.063551694,23981 -211059,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1,0,0.43681806,4698 -211065,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)n1,0,0.2514575,12692 -211076,CC(OC(=O)Cn1nnc2ccccc21)C(=O)NC1CCCC1,0,0.11265596,22445 -211081,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1,0,0.29361188,10186 -211087,Cc1cc(Cl)ccc1OCC(=O)Nc1cccnc1,0,0.17937861,18059 -211092,Cc1cccc(NC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.1514208,20122 -211097,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,0,0.20896292,15758 -211107,COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1cccs1,0,0.42552018,5000 -211139,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCCn2ccnc2)cc1,0,0.15033758,20198 -211146,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1,0,0.14696695,20420 -211181,CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.1222812,21942 -211212,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1OC,0,0.131891,21375 -211216,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1,0,0.10876095,22618 -211226,O=C(NC1CC2CCC1C2)c1ccco1,0,0.15088263,20162 -211228,CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1,0,0.053173177,24088 -211244,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(NC(C)=O)cc2)CC1,0,0.25891557,12225 -211245,COc1ccc(C(=O)NCc2cnn(C)c2C)cc1OC1CCN(C(C)C)CC1,0,0.13063847,21440 -211259,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.18541019,17614 -211276,COc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1,0,0.13650216,21094 -211293,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.96477824,14 -211299,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(C(C)(C)C)cs2)cc1,0,0.2546148,12484 -211303,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.29873377,9916 -211309,Cc1cc(NC(=O)COC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)no1,0,0.15358442,19964 -211331,COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCCC2)n1C,0,0.086748555,23444 -211354,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC(C)O1,0,0.16838479,18881 -211375,CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.14134216,20788 -211386,CCOc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1,0,0.19006103,17263 -211390,CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.14970061,20248 -211413,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.15506758,19869 -211419,CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.23965871,13536 -211449,COc1ccc(OCc2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.06871895,23910 -211458,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1,0,0.3082564,9378 -211486,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1,0,0.10009634,22979 -211492,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1ccco1,0,0.39256528,5969 -211519,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1)NC1CCCC1,0,0.05247223,24095 -211524,CC(=O)Nc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.13783808,20994 -211526,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1,0,0.09032767,23333 -211538,COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1,0,0.19775371,16648 -211548,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1Cl,0,0.104591124,22796 -211554,O=C(NCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1,0,0.058889206,24043 -211572,O=C(OC(C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1,0,0.09115237,23312 -211580,O=C(NCc1ccccc1)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CC1,0,0.20426786,16108 -211584,Cc1ccccc1NC(=O)CSc1cn[nH]n1,0,0.118342035,22154 -211593,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.20121527,16380 -211606,Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N,0,0.62894046,1389 -211628,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.12803763,21603 -211630,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)cc1OC,0,0.07209351,23848 -211643,COC(=O)c1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.10107188,22942 -211646,OCCOCCO,0,0.21498527,15306 -211653,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1,0,0.1658738,19079 -211681,Cc1sc(NC(=O)CN(C(=O)c2ccccc2F)C2CCCC2)c(C(N)=O)c1C,0,0.28474176,10686 -211685,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccccc2F)cc1,0,0.22399727,14673 -211690,CCCc1cc(=O)[nH]c(SCC(=O)Nc2nonc2C)n1,0,0.11824624,22164 -211696,Cc1csc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)n1,0,0.3712087,6687 -211728,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(F)cc1,0,0.11799525,22181 -211735,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2413194,13423 -211738,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)N1CCCCCC1,0,0.14896302,20303 -211740,CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.24845302,12911 -211741,O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1,0,0.1214723,21981 -211775,O=C(c1ccccc1)c1ccc(Cn2cc(CCCO)nn2)cc1,0,0.42783383,4943 -211803,O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.38926822,6075 -211807,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)c1,0,0.1518883,20085 -211814,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.29168096,10300 -211818,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C(C)=O)CCO3)cc1,0,0.39558926,5862 -211821,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1Cl)OCCN2C,0,0.36574847,6886 -211843,O=S(=O)(Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2,0,0.4301727,4893 -211865,Cc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)ccc1Br,0,0.46159396,4129 -211895,Cc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1[N+](=O)[O-],0,0.3982179,5783 -211905,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)Cc1ccco1,0,0.20077811,16412 -211916,CC1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1,0,0.22132862,14870 -211955,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.23521717,13824 -211957,CC(C)c1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1,0,0.22933479,14261 -211970,Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.43725652,4687 -211975,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.15401007,19937 -211986,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc3ccccc3)cc2CC1C,0,0.18841574,17379 -212001,O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccco2)on1,0,0.52245957,2874 -212015,Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c1,0,0.2608043,12094 -212016,CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1,0,0.642484,1264 -212018,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12611446,21717 -212020,CCC(C(=O)Nc1cccc(OC)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.331402,8257 -212025,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]n1,0,0.6584112,1120 -212036,O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCNCC2)CC1,0,0.41893396,5165 -212068,CC(NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)C(C)C)c1ccccc1,0,0.24356301,13255 -212071,CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.41955248,5156 -212074,O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.065876454,23953 -212077,COc1ccccc1NC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2cccs2)cc1OC,0,0.29853663,9928 -212078,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N,0,0.5685055,2115 -212090,O=C(C[C@H]1C(=O)N(c2ccc(F)c(F)c2)C[C@@H]1Cc1ccccc1)Nc1ccccc1,0,0.2150609,15297 -212094,COc1ccc(N2CCN(C(=O)CCCC(=O)c3ccccc3)CC2)cc1,0,0.16536017,19116 -212108,O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.1318636,21377 -212120,COc1ccccc1C(=O)Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12,0,0.40033895,5732 -212134,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(C)cc1)C2,0,0.20497943,16047 -212142,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1,0,0.16340089,19268 -212143,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1OC,0,0.7477449,527 -212152,COCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.09990895,22988 -212156,Cc1cccc(N(C)S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)c1,0,0.27103204,11502 -212167,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCC2CCCO2)CC1,0,0.11808061,22176 -212177,CCCN1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1,0,0.12898658,21536 -212179,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC(C)CCc1ccccc1,0,0.17348444,18515 -212186,O=C(CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O)NCC1CCCO1,0,0.1502253,20205 -212190,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.5396485,2569 -212197,N#CC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O,0,0.18747534,17447 -212219,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl,0,0.11678949,22244 -212225,O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1ccc(F)cc1,0,0.08102919,23624 -212251,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.20990945,15681 -212255,COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4OC)CC3)n2)cc1,0,0.2381268,13640 -212260,CC(C)(C)n1nc2c(c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl)CS(=O)(=O)C2,0,0.45047128,4391 -212263,COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.4258169,4997 -212288,CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1,0,0.2509802,12726 -212296,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccnc2)cc1,0,0.26716223,11721 -212306,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21,0,0.24001405,13512 -212324,COc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1OC,0,0.14530748,20530 -212335,COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C)cc3)c(=O)oc12,0,0.4076477,5491 -212343,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1,0,0.12773249,21621 -212347,Nc1ncnc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c12,0,0.19065848,17224 -212349,COc1ccccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.14843725,20333 -212350,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.2949992,10111 -212362,CCC(C(=O)NCCCN1CCN(C)CC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.18050647,17980 -212364,CCc1ccc(NC(=O)CCCn2nc(CC)n3c(cc4occc43)c2=O)cc1,0,0.2336989,13927 -212370,O=S(=O)(NC1CCCCC1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1,0,0.5141724,3054 -212387,Cc1ccc(OCC(=O)N/N=C/c2cccnc2)cc1C,0,0.37947893,6384 -212392,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1,0,0.36517453,6899 -212393,COc1ccc(C(CNC(=O)COc2ccccc2OC)N2CCCCC2)cc1,0,0.320293,8743 -212394,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.09325673,23233 -212399,COc1ccc(-n2nc(C(=O)NCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1Cl,0,0.1129416,22427 -212407,O=C(NCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.21317907,15440 -212409,CN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.104368344,22807 -212428,O=C(NCCc1ccccn1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.21730183,15129 -212431,CCOC(=O)c1cccc(NC(=O)COc2nsnc2N2CCOCC2)c1,0,0.15285772,20022 -212449,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.26964298,11580 -212453,COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC2CCC(C(=O)O)CC2)cc1OC,0,0.064868346,23965 -212482,CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.23363546,13931 -212491,CC1CCN(Cc2c(C(=O)N/N=C/c3ccccc3O)nnn2-c2nonc2N)CC1,0,0.86704373,113 -212494,O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN2CCCC2C1,0,0.3805107,6349 -212501,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.11408552,22381 -212506,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,0,0.30038798,9813 -212510,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1,0,0.46632898,4032 -212532,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1cccc(Cl)c1,0,0.17731673,18245 -212542,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.34914953,7499 -212556,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1,0,0.37880492,6404 -212560,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.068364136,23918 -212562,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.16177373,19396 -212566,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.35217646,7382 -212576,CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1,0,0.65426373,1160 -212610,Cc1cccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c1,0,0.24848886,12909 -212617,CC1CCN(CCCNC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.095573016,23150 -212619,CCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1,0,0.15128772,20136 -212620,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.4299433,4899 -212625,Cc1cc(=O)n2nc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)sc2n1,0,0.18673542,17511 -212627,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1,0,0.20528688,16028 -212634,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N=C(CC)c2ccccc2S3)CC1,0,0.3053137,9537 -212638,CCC(C(=O)NCCC(C)C)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.17097396,18690 -212652,CN1CCSc2ccc(C(=O)NCc3ccccc3)cc21,0,0.22860755,14319 -212660,CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(OC)ccc43)c2=O)CC1,0,0.15964438,19564 -212663,COc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.31684873,8958 -212676,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O,0,0.26210967,12029 -212684,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1OC,0,0.16497268,19155 -212691,COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.3195728,8790 -212701,CCOc1ccccc1CNC(=O)CNC(=O)c1cccs1,0,0.0918515,23282 -212712,Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1,0,0.34826368,7545 -212731,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(C)c(C)c1,0,0.15323831,19989 -212743,COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1,0,0.3169752,8954 -212759,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.17951734,18047 -212780,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(C)c1,0,0.36075932,7082 -212784,Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2ccccc2F)c(C)n1C,0,0.19397184,16942 -212787,CCn1c(C(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)cc2sccc21,0,0.24989663,12807 -212790,COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C,0,0.3438779,7726 -212793,CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.31689185,8957 -212795,COc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(OC)c1,0,0.1325086,21336 -212799,O=C(Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2sccc21)NCC1CCCO1,0,0.1971043,16711 -212820,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2OC)cn1C,0,0.19419566,16919 -212822,CN1C(C(=O)Nc2ccc(F)cc2F)=CC(c2ccco2)=NS1(=O)=O,0,0.326995,8461 -212841,Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1,0,0.21730821,15128 -212853,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCCC3)cc2c1C,0,0.43233928,4826 -212854,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4C)CC2C)c1,0,0.57721746,1995 -212855,COc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.1953693,16836 -212863,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(F)c2)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.33971342,7888 -212899,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)c(OC)c1,0,0.27549404,11237 -212900,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc21,0,0.3409208,7835 -212901,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1,0,0.54050064,2555 -212907,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.24239348,13339 -212913,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NC(C)C,0,0.116489105,22258 -212923,Cc1ccc2[nH]c3c(=O)n(CC(=O)Nc4ccccc4N4CCN(C)CC4)ncc3c2c1,1,0.25124052,12707 -212924,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3CC)ccc21,0,0.13546225,21163 -212926,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21,0,0.4332427,4800 -212947,C/C(=N\NC(=O)c1ccoc1C)c1cccc2ccccc12,0,0.74697924,533 -212959,Cc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21,0,0.08950402,23359 -212961,CC(C)Oc1ccc(CNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.2961337,10056 -212964,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)COc2cccc(C)c2)CC1,0,0.33038184,8300 -212966,CCOc1ccccc1CNC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.16208635,19371 -212972,CC(CC(=O)N1CCc2ccccc21)n1cccn1,0,0.12287282,21904 -212986,CCC1CCCCN1CCCNC(=O)Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O,0,0.2674518,11704 -213007,Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c(=O)n2[nH]1,0,0.22951357,14246 -213024,CCN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1cccc(Cl)c1,0,0.3573705,7173 -213041,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,0,0.25996348,12145 -213051,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc(OC)c1,0,0.20365112,16162 -213059,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NC1CCCCC1,0,0.09488739,23177 -213066,CCc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1,0,0.40420973,5599 -213067,O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1c(F)cccc1F,0,0.3725368,6641 -213131,Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O,0,0.21056496,15627 -213138,O=C(O)c1cc(NN=Nc2cccc(S(=O)(=O)O)c2)cc([N+](=O)[O-])c1,0,0.28016,10965 -213144,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.16507293,19147 -213147,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2318392,14072 -213151,COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC,0,0.27745873,11115 -213156,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.16871637,18859 -213160,CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccc(OC)cc1,0,0.3111125,9243 -213164,CCOc1ccccc1NC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,0,0.23967753,13535 -213193,O=C(c1cc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23134895,14107 -213196,Cc1ccc(NC(=O)CCn2c(=O)c3cccn3c3ccccc32)c(C)c1,0,0.21089152,15602 -213200,CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.2155393,15249 -213226,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccccc4C)nc(C)c3c2C)cc1,0,0.30751655,9417 -213244,COc1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2OC3)c(OC)c1,0,0.7955742,318 -213261,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NCCc1ccc(Cl)cc1,0,0.15718426,19721 -213271,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1,0,0.5231711,2866 -213273,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1,0,0.4792648,3726 -213275,Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)on1,0,0.5563808,2295 -213277,COc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C)no2)s1,0,0.5121894,3102 -213290,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)cc2CC1C,0,0.22214116,14811 -213303,CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC(C)O1,0,0.4873668,3568 -213317,Cc1[nH]c(C)c(S(=O)(=O)N(C)Cc2ccccc2)c1C(=O)N1CCCC1,0,0.2726076,11390 -213319,Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.2588493,12228 -213341,CCNc1c(NS(=O)(=O)c2ccc(Cl)s2)c(=O)oc2ccccc12,0,0.42245144,5083 -213350,Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.16713859,18978 -213354,CCCN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1,0,0.15634134,19779 -213362,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1,0,0.10720307,22689 -213379,CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.08219133,23593 -213384,CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1,0,0.6915963,861 -213391,CN(C)CCN(Cc1ccco1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1,0,0.24635947,13069 -213419,Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.25884593,12230 -213421,COc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)cc1,0,0.11155188,22505 -213438,COc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl,0,0.41318136,5333 -213464,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2,0,0.11920509,22115 -213474,COC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c[nH]1,0,0.29219073,10281 -213481,CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)C1,0,0.20071357,16414 -213486,COc1cccc(CNC(=O)c2ccccc2C(=O)NC(C)(C)C(=O)NCc2cccc(OC)c2)c1,0,0.2860305,10603 -213499,CCc1ccc(NS(=O)(=O)c2ccc(OC)c3ncccc23)cc1,0,0.7088493,738 -213509,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.39559945,5861 -213520,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(F)cc2)n(C)c(=O)n3C)CC1,0,0.1439562,20620 -213522,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(C)cc3)cc21,0,0.3291131,8358 -213527,COc1cccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)c1,0,0.21970524,14979 -213530,Cc1ccc(C)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1,0,0.2826269,10807 -213536,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1,0,0.75846946,468 -213553,Cc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1,0,0.25628155,12392 -213557,CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.1045422,22798 -213559,CN(CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)CCc1ccccc1,0,0.27262712,11389 -213579,CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O,0,0.17730598,18247 -213583,CC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.074021235,23803 -213589,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3cccc(C)c3)cc2CC1C,0,0.15092985,20161 -213590,Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1,0,0.64034986,1288 -213595,Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1,0,0.35272166,7353 -213604,CC(C)c1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1,0,0.33605635,8048 -213632,COc1ccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,0,0.17201829,18621 -213640,COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)cc1,0,0.21829702,15065 -213661,CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2CC,0,0.39174065,5995 -213663,Cc1[nH]c2ccc(C(=O)NCCN3CCCCCC3)cc2c1C,0,0.40693733,5513 -213673,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.22978544,14221 -213680,COc1ccc(N2CCN(C(=O)CCCNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1,0,0.14531167,20529 -213687,CCOc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.39501092,5889 -213691,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2)c1,0,0.1026065,22875 -213698,CCn1c(=O)c(CCC(=O)N2CCOCC2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.14142686,20785 -213704,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.39765787,5798 -213712,COc1ccccc1N1CCN(C(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.2821553,10830 -213723,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCN3CCOCC3)cc12,0,0.5005558,3306 -213736,CC(CC(=O)Nc1ccc(-c2ccno2)cc1)n1cccn1,0,0.17574482,18355 -213743,CCC(Sc1nc2ncccc2[nH]1)C(=O)NCCc1ccccc1,0,0.29151332,10312 -213746,Cc1ccccc1NC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,0,0.112836145,22435 -213747,Cc1cc(C)cc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c1,0,0.586076,1889 -213769,CCC1CCCCN1CCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1,0,0.25655913,12374 -213805,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1,0,0.31292477,9157 -213815,Cc1ccccc1OC(C)C(=O)NCCCN1CCOCC1,0,0.14765576,20382 -213848,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O,0,0.38970646,6056 -213867,Cc1ccc(S(=O)(=O)CC(=O)NC(C)c2ccccc2)cc1,0,0.31724608,8937 -213876,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)C1=CC(=O)CC(C)(C)O1,0,0.28285086,10791 -213878,O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ncc[nH]2)CC1,0,0.20983659,15691 -213882,COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1OC,0,0.044357724,24136 -213893,Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)cn1,0,0.32538354,8534 -213938,Cc1c(C(C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cnn1C,0,0.32075018,8725 -213950,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1,0,0.25396964,12517 -213954,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1,0,0.12015229,22061 -213963,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O,0,0.34911582,7504 -213974,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)n[nH]1,0,0.21797125,15084 -214004,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3)C2)cc1,0,0.24245827,13337 -214012,CC(=O)c1ccc(OCc2cc(C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)no2)cc1,0,0.27178654,11443 -214016,COc1cccc(NC(=O)CCC2CCN(Cc3nccs3)CC2)c1,0,0.16857912,18869 -214017,CC1CCCC(NC(=O)CCC(=O)N2CCOc3ccccc32)C1C,0,0.06855551,23914 -214045,Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.24387859,13237 -214050,Cc1nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c2cc(-c3ccccc3)nn12,0,0.49908423,3346 -214053,Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)nc12,0,0.30590144,9500 -214060,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C)c2)cc1,0,0.3644559,6921 -214106,Cc1ccc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)cc1Cl,0,0.3004396,9811 -214134,CC1CCC(C(=O)NC(C(=O)Nc2ccccn2)C(C)C)CC1,0,0.1736171,18506 -214138,CCOC(=O)c1ccccc1NC(=S)N1CCN(C(=O)c2ccco2)CC1,0,0.05887976,24044 -214147,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1,0,0.14323801,20672 -214149,O=C(CCC(=O)N1CCOc2ccccc21)NC1CCCCCC1,0,0.079789996,23663 -214152,COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)c1cccs1,0,0.64492303,1236 -214186,CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12,0,0.15394378,19942 -214189,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.24758665,12980 -214201,Cc1ccc(Cl)cc1N(C)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,1,0.4236242,5052 -214208,CCOC(=O)c1[nH]c2ccc(C(=O)OC)cc2c1C(=O)OCC,0,0.30227003,9705 -214237,O=C(NCc1cccc(F)c1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.105612144,22747 -214250,COc1ccccc1N1CCN(C2CCCN(C(=O)CN3CCCC3=O)C2)CC1,0,0.12958145,21495 -214252,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cnn(C)c2C)CC1,0,0.24159518,13409 -214257,CNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)ccc1C,0,0.26124412,12071 -214261,O=S(=O)(NCC1CCCN(Cc2ccccc2)C1)c1cccc2cccnc12,0,0.3202102,8752 -214272,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1,0,0.41021284,5429 -214274,CCOc1nc2cnccc2n(CC(=O)Nc2cccc(C)c2C)c1=O,0,0.1821378,17871 -214276,CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1,0,0.27336854,11351 -214286,CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.21900015,15030 -214288,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.046070676,24131 -214297,Cc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.26189116,12039 -214317,COc1ccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)cc1,0,0.16660683,19026 -214354,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1,0,0.19219321,17095 -214371,CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1,0,0.19608514,16781 -214372,O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)NCCN1CCOCC1)c1ccccc1,0,0.2711219,11498 -214379,O=C(Nc1ccc(F)cc1)c1cc(-c2ccncc2)nc2c(Cl)cccc12,0,0.66696805,1043 -214432,CSc1ccccc1OCc1cc(C(=O)NCCn2ccnc2C)no1,0,0.29702342,10016 -214454,CSCCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.16678666,19007 -214459,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2Cc3ccccc3C2=O)c1C,0,0.34952202,7485 -214467,COc1ccc(C(=O)NC2CCCCCC2)cc1OC1CCN(C(C)=O)CC1,0,0.13717401,21043 -214491,CN(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCc1ccccc1,0,0.2580972,12299 -214513,COCC1CCN(C(=O)C2CCC(=O)N(CC3CCCCC3)C2)CC1,0,0.11368011,22394 -214539,O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1CCOCC1,0,0.15079032,20166 -214541,Cc1ccc(S(=O)(=O)NCCN2CCOCC2)s1,0,0.20823732,15801 -214563,COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1O,0,0.40580875,5547 -214570,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(C3CCCC3)CC2)o1,0,0.08131192,23611 -214571,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCC1,0,0.18023905,18002 -214573,Cc1ccc(S(=O)(=O)CCC(=O)NC2CCCC2)cc1,1,0.24108681,13440 -214592,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)N1CCOCC1,0,0.13502334,21189 -214593,O=C(NCC1COCCO1)c1cc(COc2c(F)cccc2F)on1,0,0.2988638,9910 -214594,Cn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.19830881,16602 -214604,O=C(COc1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.099949025,22985 -214616,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1,0,0.17262813,18582 -214619,COc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O,0,0.11274506,22438 -214646,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1Cl,0,0.18910238,17334 -214665,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCCC1,0,0.16422802,19209 -214682,Cc1cccc2sc(NC(=O)CSc3nnnn3C)nc12,0,0.26798755,11670 -214701,Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccc(N)cc3)cc21,1,0.84281224,158 -214703,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(OCCCc3ccccc32)O1,0,0.15994334,19533 -214717,CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cs1,0,0.33462185,8119 -214723,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)c1,0,0.0809299,23627 -214724,COCC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.39618877,5839 -214739,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(C)cc(C)c1,0,0.2268233,14459 -214741,C/C=C(\C)CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.41063446,5413 -214753,O=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.20763919,15846 -214756,CSc1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,0,0.10893899,22615 -214760,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2cnccn2)cc1C,0,0.2250712,14574 -214787,CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1,0,0.26852763,11637 -214800,CC1=C[C@@H](C)[C@@H](c2ccc(C(F)(F)F)cc2)OC1=O,0,0.3799073,6367 -214822,CC(C)C[C@@H](CO)N1CCN(C)CCC1=O,0,0.18738428,17453 -214832,Cc1ccc(SC[C@H](C)CN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)cc1,0,0.13328023,21296 -214851,CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.21924894,15007 -214862,Cc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1F,0,0.28812817,10478 -214871,CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)cc2)SC1=S,0,0.59896666,1746 -214879,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)cc1,0,0.08265855,23586 -214881,COC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11057738,22543 -214897,O=C(CNC(=O)c1ccc(Br)cc1)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.33155006,8248 -214899,Cc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)c(Br)c1,0,0.24305272,13292 -214900,CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21,0,0.1308509,21430 -214905,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2CC1C,0,0.11826534,22161 -214908,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(Br)cc2)on1,0,0.58141255,1949 -214917,O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccccc1,0,0.32370767,8600 -214940,O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CC1,0,0.07756493,23706 -214968,O=C(COc1cccc(C(F)(F)F)c1)Nc1cccnc1,0,0.14981735,20234 -214974,CCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OCC,0,0.19750649,16673 -214998,COc1cccc(C(=O)COc2ccc(NC(=O)c3cccs3)cc2)c1,0,0.43858287,4655 -215005,COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Br,0,0.47210583,3872 -215047,COc1ccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1,0,0.16217807,19365 -215068,CCc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)s1,0,0.25079834,12736 -215075,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Br)cc1F,0,0.1786866,18117 -215086,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCCC1,0,0.53097385,2724 -215093,O=C(c1cccc(Br)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.40471512,5583 -215113,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,0,0.067153975,23931 -215118,O=C(CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.17656898,18297 -215139,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC,0,0.17109284,18684 -215146,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1ccc(Cl)cc1O,0,0.09482249,23179 -215147,O=C(Nc1cccc(O)c1)c1ccc(NC(=O)c2cccs2)cc1,0,0.3625944,6982 -215148,CC1CC(C)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.18621819,17547 -215153,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)c(C)c1,0,0.19222261,17091 -215181,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCN1CCOCC1,0,0.17575952,18352 -215184,Cc1c(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCC3,0,0.28463662,10691 -215185,COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.10338032,22843 -215190,O=C1CN(C(=O)NCCC(=O)NC2CCCCC2)c2ccccc2N1,0,0.11407728,22382 -215201,Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(O)c(O)ccc12,0,0.52504903,2833 -215215,CCn1ccc(C(=O)N2CCN(c3ncccn3)CC2)n1,0,0.20197962,16311 -215227,CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.15022522,20206 -215243,CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.2330635,13969 -215260,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NCCCn3ccnc3)C2=O)c1,0,0.29408574,10159 -215264,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(F)cc1,0,0.11093397,22529 -215289,COc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.46196744,4121 -215292,O=C(COc1ccc(/C=C2/NC(=O)NC2=O)cc1)Nc1ccc(F)cc1,0,0.3438377,7727 -215301,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.1564471,19770 -215311,Cc1occc1-c1nnc(SCC(=O)NC2CC2)n1C(C)C,0,0.11944602,22097 -215324,Cn1nccc1C(=O)N1CCN(c2ccccc2F)CC1,0,0.19003962,17264 -215330,COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1,0,0.2210607,14890 -215333,Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,0,0.24242721,13338 -215343,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,0,0.1435042,20657 -215349,Cc1cc(C)c(S(=O)(=O)Nc2cc(C)on2)c(C)c1,0,0.46822622,3966 -215373,CCn1ncc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)c1C,0,0.16984297,18766 -215375,CCCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.1575405,19695 -215378,Cn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1,0,0.16162476,19410 -215413,C=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3,0,0.18476592,17668 -215415,COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.19003531,17266 -215424,Cc1cc(NC(=O)CSc2nnc(C)o2)no1,0,0.114205405,22373 -215444,CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.47582057,3798 -215448,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2o1,0,0.39618182,5840 -215449,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C,0,0.4119244,5365 -215488,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12374406,21857 -215508,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.16880806,18853 -215510,O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.115158275,22321 -215511,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.18546006,17607 -215512,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.19084518,17209 -215542,CC(Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccncc1,0,0.24982932,12810 -215554,COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(OC)cc1Cl,0,0.36028254,7098 -215564,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.20991437,15679 -215590,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.20319566,16206 -215592,COc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.24094416,13452 -215597,CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.21651669,15178 -215610,CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.38933602,6071 -215614,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(F)cc1,0,0.1118939,22487 -215618,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15582897,19820 -215628,CC(C)(O)CCC(C)(C)O,0,0.3085755,9364 -215631,Cc1ccc(F)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.37368873,6586 -215644,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.23988144,13520 -215670,Cc1nc(NC(=O)CSC2=NCCS2)sc1C(=O)N(C)C,0,0.20525976,16030 -215686,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.1413707,20786 -215705,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.15985803,19540 -215717,O=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.29879773,9914 -215724,COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.25996003,12147 -215728,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCc2ccccc2C1,0,0.49202552,3478 -215789,Cn1nccc1C(=O)N1CCOCC1,0,0.15261512,20040 -215816,CCOC(=O)c1cc(C)sc1NC(=O)CSc1ncccn1,0,0.21734713,15123 -215819,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.19758618,16662 -215820,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.23841766,13625 -215822,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)cc1,0,0.21246621,15485 -215831,C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.12235484,21937 -215842,CNC(=O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1OC,0,0.20412531,16114 -215852,CC(C)c1ccc(NC2CCCN(C(=O)c3cccc4nccnc34)C2)cc1,0,0.50425386,3244 -215856,Cc1cc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)n(C)n1,0,0.20110871,16389 -215867,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)C2CCOCC2)C1,0,0.22431624,14643 -215871,CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C,0,0.45332828,4323 -215875,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)CCC(F)(F)F)CC2)cc1,0,0.14378735,20633 -215885,COc1ccc(C(=O)NCCCOc2cccnc2)cc1OC1CCN(C(C)=O)CC1,0,0.169155,18822 -215888,COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1,0,0.19719385,16702 -215893,COC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.2417255,13400 -215895,COc1ccc(NC2CCCN(C(=O)c3c(C)noc3C)C2)cc1,0,0.31529558,9041 -215898,COc1ccc(OCC(=O)N2CCCC(CO)(CCOc3ccccc3)C2)cc1,0,0.10820973,22644 -215902,COc1cc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC,0,0.32446766,8569 -215915,Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12844792,21580 -215917,COCCCC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.11234783,22465 -215920,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.05975147,24030 -215926,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.29897064,9901 -215934,COCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06966795,23890 -215947,CCn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.13424459,21236 -215948,Cc1ccc(-c2nc(CNC(=O)c3cc(C)on3)cs2)cc1,0,0.46652997,4025 -215955,COCCN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16196296,19382 -215958,O=C(CSc1n[nH]c(-c2cccs2)n1)NC1CCS(=O)(=O)C1,0,0.17356887,18512 -215976,Cc1ccc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.19512941,16856 -215994,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCCO1,0,0.14335495,20667 -216010,COc1ccc2oc(C(=O)OCC(=O)NC3CCCC3)c(C)c2c1,0,0.24561968,13115 -216013,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCCC1=CCCCC1,0,0.13501734,21190 -216023,CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1,1,0.64801157,1204 -216026,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1ccccc1)C(=O)O,0,0.2533504,12554 -216049,COc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,0,0.55273026,2360 -216061,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2cc(OC)ccc2OC)CC1,0,0.2860169,10605 -216066,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.15122825,20140 -216069,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1,0,0.2534148,12550 -216090,C/C(=N/NC(=O)CNC(=O)/C=C/c1ccccc1)c1ccco1,0,0.11756069,22207 -216095,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc[nH]1)CO2,0,0.64788693,1206 -216096,COC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12,0,0.20661147,15922 -216111,O=C(NCc1ccco1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1,0,0.23860225,13607 -216117,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc(F)cc1,0,0.1824287,17848 -216123,O=C(NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1,0,0.16907421,18833 -216143,COc1cccc(/C=N/NC(=O)CNC(=O)c2ccncc2)c1O,0,0.7048403,763 -216167,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1CN1CCc2ccccc21,0,0.6009595,1724 -216176,CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1,0,0.5938966,1795 -216187,COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O,0,0.31621277,8992 -216200,Cc1cccc(NC(=O)CNC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1C,0,0.124605164,21805 -216203,Cc1cnc(C(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cn1,0,0.43824843,4665 -216204,Cc1cc(C(=O)NNC(=O)c2cccc(N(C)C)c2)c(C)o1,0,0.39149088,6001 -216225,CCC(C)NC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O,0,0.060740367,24018 -216226,CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.10287193,22863 -216236,COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1OC,0,0.50341773,3268 -216239,CC(C)n1c(O)c(N=NC(=O)CNC(=O)Cc2ccc(Cl)cc2)c2ccccc21,0,0.55603945,2301 -216243,COc1ccc(NC(=O)c2ccccc2N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(OC)c1,0,0.33269054,8199 -216246,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccco3)c2)cc1,0,0.2041096,16115 -216248,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccc(Br)cc3)c2)cc1,0,0.30113518,9777 -216264,Cn1cccc1/C=N\NC(=O)C1COc2ccccc2O1,0,0.3930977,5945 -216268,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)COc1ccc(Cl)c(C)c1,0,0.33390722,8150 -216316,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCc3ccccc32)cc1,0,0.19996493,16489 -216324,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1,0,0.12981007,21480 -216341,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.28158706,10873 -216352,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.24835142,12920 -216391,Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1C,0,0.2521962,12635 -216409,CSCCC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.11363573,22399 -216414,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.19460201,16893 -216430,COc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,0,0.21946764,14995 -216433,COc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.35513136,7265 -216438,CCOc1ccc2oc(C(=O)N3CC(C)OC(C)C3)c(C)c2c1,0,0.28487334,10675 -216441,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1ccc(F)cc1,0,0.17036055,18731 -216459,CSc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.1929339,17035 -216461,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCN2CCOC2=O)cc1,0,0.1533327,19980 -216473,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccnc1,0,0.1181617,22171 -216482,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1,0,0.24706809,13025 -216494,CC(C)(C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.21150099,15557 -216502,O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)C1CCC1,0,0.14086592,20812 -216512,Cc1noc(C)c1COc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1,0,0.2218885,14826 -216516,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCC2=O)C1,0,0.14524364,20534 -216522,COc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2ccccc2OC)C1,0,0.14374664,20639 -216526,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1,0,0.3233909,8618 -216533,COc1ccccc1CCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1,0,0.14592122,20493 -216536,COc1ccccc1CN1CC(C(=O)N(C)CCOc2ccccc2)CCC1=O,0,0.2108446,15606 -216539,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)c(OC)c1,0,0.105112225,22771 -216541,O=C(CC1CCCC1)N1CCCC(Nc2cccc(F)c2)C1,0,0.16133328,19439 -216543,CC(C)(C)c1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.1886053,17363 -216544,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCC(O)CC3)c2)cc1,0,0.13838772,20955 -216547,Cc1cc(NC(=O)C(C)SCC(=O)OCc2c(Cl)cccc2Cl)no1,0,0.12948094,21503 -216551,O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.15628172,19785 -216556,Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.25130215,12704 -216576,COCCCC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1,0,0.11135394,22514 -216590,COc1ccccc1C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)N(C)C,0,0.2874622,10522 -216613,O=C(c1cccc2nccnc12)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.48106736,3690 -216619,Cc1c(C(=O)N(Cc2ccncc2)CC2CCCO2)oc2c(F)cccc12,0,0.2394444,13546 -216632,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)c1,0,0.118708536,22137 -216647,COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.177869,18190 -216651,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(F)c1,0,0.21450646,15341 -216667,CCOc1ccccc1C(=O)NCC(=O)NCCCSc1ccccc1,0,0.105821185,22739 -216668,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1C(F)(F)F,0,0.13675989,21078 -216690,Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccc([N+](=O)[O-])c2)o1,0,0.105804905,22740 -216711,O=C(COc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1,0,0.3417048,7808 -216717,CCc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.20706767,15890 -216718,CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCC1,0,0.1388438,20925 -216742,CC(=O)c1ccc(OCc2cc(C(=O)NCCN3CCCC(O)C3)no2)cc1,0,0.25423288,12503 -216790,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCCC1,0,0.12483157,21797 -216793,O=C(COC(=O)C1=COCCO1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.0875018,23423 -216814,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1,0,0.17825545,18146 -216831,O=C(CCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NC1CC1,0,0.13149549,21390 -216840,COc1ccc(CC(=O)N2CCC(CCC(=O)Nc3ccccc3)CC2)cc1,0,0.16229752,19357 -216849,COCCCC1CCN(C(=O)c2cc(COc3cc(C)ccc3C)on2)CC1,0,0.28807533,10484 -216859,C#Cc1cccc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1,0,0.22961783,14237 -216873,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)no1,0,0.60405123,1682 -216900,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccco2)C1,0,0.19938405,16528 -216906,O=C(NCc1cccc(Cl)c1)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1,0,0.20182864,16324 -216921,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(COC)o2)C1,0,0.2404529,13482 -216937,CC(Cn1cncn1)NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.22627094,14512 -216942,O=C1CCCN1CC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.11655561,22255 -216959,CC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1,0,0.2673393,11713 -216973,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O,0,0.09863879,23021 -216985,Cc1c(C(=O)OCC(=O)N2C(C)CCCC2C)oc2ccccc12,0,0.2172229,15134 -217009,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCc1ccccc1,0,0.20083617,16405 -217011,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.21194585,15520 -217021,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cnn(C)c2)CC1,0,0.17296329,18560 -217023,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CN2CCCC2=O)C1,0,0.1699836,18755 -217029,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(Br)cc1,0,0.18188843,17891 -217063,COc1ccc(C(=O)N2CCCCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.1624687,19345 -217084,CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O,0,0.09294052,23243 -217101,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1,0,0.21532157,15273 -217109,Cc1ccc(-c2nnc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n2N)cc1,0,0.07875545,23685 -217114,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(CC2CCCCC2)C1,0,0.15389952,19945 -217122,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CN2CCOC2=O)cc1,0,0.23250158,14019 -217126,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.0760971,23749 -217148,COc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c1OC,0,0.5530841,2354 -217159,COCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.17715013,18253 -217174,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccc(C(F)(F)F)c2)C1,0,0.20746376,15853 -217178,Cc1ccc(NC2CCCN(C(=O)c3c(C)noc3C)C2)cc1C,0,0.37674385,6486 -217181,COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.15981703,19546 -217185,CC(C)c1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,0,0.13070004,21437 -217195,COc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.40447524,5589 -217198,CCOc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1,0,0.36505947,6905 -217202,Cc1cnc(CN(C)C(=O)CC2C(=O)NCCN2CCCc2ccccc2)[nH]1,0,0.19616736,16772 -217203,COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2csc(C(C)=O)c2)CC1,0,0.20131731,16374 -217204,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCC3=CCCCC3)cc2)CC1,0,0.1731251,18548 -217210,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.24728817,13008 -217222,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1,0,0.230215,14190 -217236,Cc1cccc(N2CCN(C(=O)c3cc(COc4ccc(F)c(F)c4)on3)CC2)n1,0,0.17268337,18577 -217243,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCO2)cc1,0,0.20400278,16133 -217251,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F,0,0.3308493,8280 -217252,CN(C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1)C1CCOCC1,0,0.1721133,18613 -217254,COCC1CCCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1,0,0.27988267,10983 -217255,COc1ccccc1CCNC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.4523278,4347 -217260,CCc1ncc(CN2CCCC(C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1,0,0.51537186,3024 -217268,COc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.14129777,20791 -217282,CN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.20288354,16235 -217290,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCC2=O)cc1,0,0.25304598,12572 -217310,CCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.3811088,6321 -217316,COCC(C)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.16537306,19113 -217321,CC(=O)c1ccc(OCc2cc(C(=O)NCCc3ccc(Cl)cc3)no2)cc1,0,0.4297617,4903 -217332,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1,0,0.20089792,16399 -217335,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)C1CCOCC1,0,0.114203066,22374 -217371,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)CCn2cncn2)C1,0,0.15812398,19658 -217372,CN(C(=O)c1ccccc1-c1ncc[nH]1)C1CCCN(Cc2ccccc2F)C1,0,0.36210242,7013 -217394,CC1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1,0,0.1665851,19027 -217422,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2cnn(C)c2)no1,0,0.28253588,10811 -217427,Cn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1,0,0.31978485,8778 -217437,Cc1ccc2oc(C(=O)NCC3CCOCC3)c(C)c2c1,0,0.21750718,15114 -217443,Cc1ccc(NC2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C,0,0.50643,3194 -217453,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1,0,0.18488808,17659 -217470,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1OC,0,0.121311225,21993 -217471,Cc1ccccc1CN1CCCC(C(=O)Nc2ccccc2Oc2cccnc2)C1,0,0.29085183,10346 -217475,CC(Cc1cnccn1)NC(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.31362575,9121 -217478,O=C(CCN1CCCCC1=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.1997108,16507 -217498,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nccs2)cc1OC,0,0.1782078,18150 -217504,Cc1ccccc1NC(=O)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.42437568,5025 -217510,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)cc2CC1C,0,0.21819419,15069 -217512,COc1cccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1,0,0.24109945,13437 -217513,O=C(Cn1c(=O)c2cccn2c2cccnc21)N1CCN(c2ccccc2F)CC1,0,0.30818185,9383 -217555,Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCc1ccccc1,0,0.34403658,7719 -217562,O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1,0,0.21711132,15143 -217563,COc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)c(OC)c1,0,0.61412334,1561 -217572,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.20183748,16322 -217576,COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1,0,0.20183748,16323 -217588,COc1ccc(CCN2CC(C(=O)NCCc3ccc(F)cc3)CCC2=O)cc1,0,0.12888679,21544 -217592,Cc1c(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccc(Cl)cc12,0,0.28426725,10714 -217627,CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,0,0.23240381,14027 -217629,CC(C)N(Cc1nccn1C)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1,0,0.27187514,11437 -217631,CCN1CCN(C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)CC1,0,0.12972158,21485 -217647,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccncc2)n1,0,0.20435078,16100 -217656,Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1,0,0.35364258,7323 -217667,COc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1,0,0.18008663,18013 -217685,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)cc2=O)cc1,0,0.14171499,20764 -217688,O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.3438271,7728 -217693,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)cc1,0,0.22272596,14776 -217701,CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,0,0.22489089,14587 -217706,Cc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1,0,0.11001809,22567 -217709,Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Cl,0,0.17653488,18299 -217710,Cc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.2650755,11834 -217719,O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.21686278,15156 -217736,Cc1ccn(CCC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)n1,0,0.31705886,8946 -217747,COc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.41449025,5290 -217759,Cc1cc(C)c(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)c(C)c1,0,0.30530444,9538 -217782,COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1C#N,0,0.467004,4008 -217797,CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.25987846,12150 -217798,CCOC(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.122359715,21935 -217806,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18747571,17446 -217811,CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C(C)=O)c3)on2)CC1,0,0.21609443,15210 -217825,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3CC3)c2c1,0,0.64499533,1232 -217839,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccc2O)CC1,0,0.5159268,3015 -217845,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OC)nc2)C1=O,0,0.21095061,15597 -217862,Cc1c(Cl)cccc1NC(=S)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.526056,2817 -217863,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.15292981,20015 -217871,O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.34629652,7620 -217881,COCC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1,0,0.15060069,20180 -217884,CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.1771427,18254 -217889,Cc1c(Cl)cccc1NC(=O)C(=O)NNS(=O)(=O)c1ccc(F)cc1,0,0.32461283,8563 -217901,O=C1CCC(C(=O)N2CCC(CCO)CC2)CN1Cc1ccc(Cl)cc1,0,0.16673687,19014 -217902,COc1ccc(N2CCN(C3CCCN(C(=O)C4=C(C)OCCO4)C3)CC2)cc1,0,0.199684,16511 -217905,Cc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1,0,0.23028004,14181 -217912,Cc1nn(C)cc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.22502916,14578 -217916,O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.31839943,8864 -217927,Cn1cc(C(=O)C(=O)NC2CCCCC2)c2ccccc21,0,0.18663177,17522 -217935,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1,0,0.32720622,8448 -217947,COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(F)c1,0,0.20749517,15850 -217956,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCOc2cccnc2)cc1,0,0.18199775,17883 -217963,O=C(CNC(=O)c1ccccc1)N/N=C/C=C/c1ccccc1,0,0.23062894,14157 -217978,O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.29222843,10279 -217985,O=C(Nc1nncs1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12,0,0.5850447,1903 -217994,CCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.28485122,10678 -217996,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccncc1,0,0.43597215,4728 -218016,Cc1ccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3030146,9659 -218018,COCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1,0,0.22931138,14267 -218029,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccccc2F)CC1,0,0.22981772,14218 -218036,Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1,0,0.25030527,12769 -218055,CCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.2583659,12274 -218064,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(-c2ccccc2)noc1C,0,0.5331822,2677 -218077,O=C(C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.14674154,20436 -218079,COc1cc(CNC(C)C)ccc1OCC(=O)Nc1cccc2ccccc12,0,0.4643302,4076 -218088,COc1ccc(/C=C(/NC(=O)c2ccccc2OC)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.17380288,18491 -218165,O=C(CCS(=O)(=O)c1ccccc1Cl)NCCC1=CCCCC1,0,0.13862745,20938 -218169,Cc1ccc(Cl)c(OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.2896564,10403 -218186,CC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.086616084,23447 -218188,Cc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.11735373,22216 -218190,O=C(CSc1ccccc1C(=O)N1CCCCC1)NCC1CCCCC1,0,0.107964896,22655 -218206,Cc1onc(-c2ccccc2)c1C(=O)N1CCCC(C(F)(F)F)C1,0,0.29735935,9990 -218219,COc1ccc(CC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.1600642,19528 -218234,COc1cccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.14245626,20726 -218241,CC(OC(=O)Cc1ccc(Br)cc1)C(=O)NC1CCCCC1C,0,0.13474011,21206 -218248,COc1ccc(CCNC(=O)COC(=O)COc2c(C)cc(C)cc2C)cc1OC,0,0.1278497,21616 -218252,CC(OC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)C(=O)NC1CCCCC1C,0,0.0886091,23392 -218262,COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1OC,0,0.21524179,15281 -218268,O=C(CSc1nncs1)Nc1nnc(-c2ccccc2)o1,0,0.24271053,13319 -218274,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)nc1,0,0.23106763,14131 -218276,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1,0,0.29174632,10296 -218277,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1,0,0.2530441,12573 -218282,CCCCc1nnc(NC(=O)C2=COCCO2)s1,0,0.21545802,15258 -218306,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6837756,921 -218336,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCC(C(=O)NCCCC(=O)O)(c5ccccc5)CC4)c(C)c3cc12,0,0.16083357,19473 -218339,COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2cc1OC,0,0.4653858,4054 -218358,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1Cl,0,0.17914963,18073 -218360,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.17750922,18227 -218363,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.18359768,17758 -218382,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.119514555,22093 -218384,CC(C)CN(C(=O)COC(=O)c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15242742,20051 -218397,COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c(OC)c1,0,0.10299517,22859 -218442,CCOc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1,0,0.5349549,2649 -218446,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccccc3)ccc2O1,0,0.19720471,16701 -218463,COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.70257175,774 -218469,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.15300684,20006 -218479,CC(C)c1ccc(C(C)NCCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.5181918,2958 -218542,CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.15193109,20081 -218544,COc1cccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)c1,0,0.34830892,7542 -218545,O=C(COc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.20864907,15772 -218580,CCc1cc(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.11646727,22260 -218597,Cc1ccc(CNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.21920158,15011 -218600,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1,0,0.06456208,23968 -218615,CCc1ccc(-c2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.08337264,23559 -218638,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1,0,0.07969779,23666 -218641,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.12024557,22058 -218650,CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O,0,0.18216257,17865 -218670,Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C1CCCCC1,0,0.083963655,23537 -218683,Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c(Cl)c1,0,0.22643428,14498 -218687,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)CC2)cc1,0,0.098554,23025 -218696,CN(Cc1c(C(=O)N/N=C/c2cc(F)ccc2F)nnn1-c1nonc1N)C1CCCCC1,0,0.5489763,2436 -218699,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C)n1,0,0.22445133,14625 -218725,NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1,0,0.26913884,11613 -218726,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NC1CCCCC1,0,0.09529737,23164 -218758,CN(Cc1c(C(=O)N/N=C/c2ccc(F)cc2)nnn1-c1nonc1N)C1CCCCC1,0,0.46134356,4131 -218761,CCCCn1c(N)c(N(CCC(C)C)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.09787688,23051 -218763,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.048833143,24115 -218777,Cc1ccc(-c2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)cc1,0,0.58111113,1954 -218779,CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.09855705,23024 -218781,COc1cc2c(cc1OC)CN(C(=O)Cn1ccccc1=O)CC2,0,0.21350366,15415 -218798,CN(Cc1c(C(=O)N/N=C/c2cccc(F)c2)nnn1-c1nonc1N)c1ccccc1,0,0.4794557,3722 -218815,O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCC1,0,0.20622085,15958 -218816,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.20353937,16173 -218831,COc1ccc2ccccc2c1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C,0,0.51787317,2968 -218833,COC1=CC(=Cc2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=C(OC)C1=O,0,0.20686334,15907 -218842,O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1,1,0.69313955,849 -218849,CCCc1cc(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12,0,0.19628689,16757 -218850,Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)c(C)c(=O)oc2c1,0,0.26723328,11718 -218860,CCc1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(OC)c2OC,0,0.13673125,21079 -218891,O=C(COc1ccc(Br)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.20441063,16094 -218902,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)s1,0,0.38941413,6066 -218911,Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccccc3)ccc21,0,0.3121079,9203 -218913,O=C(c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)OCCO2,0,0.22364578,14707 -218916,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCCC1=O,0,0.11947688,22094 -218938,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(F)c1,0,0.4662659,4035 -218974,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCc4ccccn4)ccc23)cc1,0,0.3300591,8318 -219033,CCCCc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.13817367,20972 -219039,CC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,0,0.65430593,1158 -219058,CCC1CCCCN1CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.15734051,19711 -219073,COc1cccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,0,0.69690526,816 -219075,O=C(NC1CCCCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.14302082,20685 -219095,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCCC1,0,0.1044605,22802 -219108,COCCN(C(=O)CSCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16408807,19225 -219122,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c3c(c(=O)oc12)CCC3,0,0.19642526,16750 -219128,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC1CCCC1,0,0.30012852,9825 -219135,Cc1cc(C)c(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.17559405,18368 -219143,CCCc1nnc(NC(=O)CCC(=O)NCc2ccccc2)s1,0,0.15297286,20009 -219144,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)s1,0,0.08110306,23621 -219145,CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1,0,0.12504473,21781 -219177,CCC(C)N(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.12509738,21777 -219194,CC(C)c1ccc(N2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1,0,0.15467392,19895 -219210,Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1,0,0.11394981,22386 -219211,CCc1ccccc1NC(=O)CCC(=O)Nc1nnc(C(C)C)s1,0,0.15685098,19737 -219220,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3,0,0.19306222,17028 -219229,CCOc1cccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)c1,0,0.36674955,6861 -219233,COc1ccccc1-c1noc2ncnc(Nc3ccc4c(c3)OCO4)c12,0,0.64427197,1241 -219269,Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)CC3)c(C)c2oc1=O,0,0.1327191,21321 -219284,CC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.2461613,13085 -219285,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(OC)c3OC)cc2)cc1,0,0.36145604,7042 -219287,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cccc(C)c1,0,0.22263578,14782 -219299,CCOc1cccc(-c2c(C(=O)N/N=C/c3cccnc3)nnn2-c2nonc2N)c1,0,0.39074132,6026 -219301,CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1,0,0.47535443,3809 -219306,CCc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1,0,0.14269476,20711 -219335,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N23)cc1,0,0.23386973,13915 -219337,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc23)cc1,0,0.3473923,7575 -219372,Cc1ccc(NC(=O)COC(=O)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.1380702,20980 -219387,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)cc1,0,0.397065,5809 -219397,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.21124229,15576 -219425,Cc1ccc(C)c(NS(=O)(=O)c2ccccc2C)c1,0,0.47261786,3862 -219450,Cc1cc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)cc(=O)oc2c1,0,0.3201441,8756 -219451,Cn1c(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc(=O)n(C)c1=O,0,0.17364004,18502 -219456,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,0,0.8968793,65 -219457,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,0,0.8997375,58 -219464,COc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(F)cc1,0,0.13912694,20907 -219478,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.14785837,20374 -219486,O=C(COC(=O)c1ccccc1Cc1ccccc1)NC1CCS(=O)(=O)C1,0,0.15378594,19952 -219502,Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NNS(=O)(=O)c3cc(C)ccc3C)s2)cc1,0,0.43327,4799 -219526,O=C(N/N=C/c1sc(=O)n(Cc2ccc(Br)cc2)c1Cl)c1ccco1,0,0.6302868,1374 -219534,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC,0,0.08914242,23372 -219548,CCc1ccc(C(=O)COC(=O)c2ccco2)cc1,0,0.12817252,21598 -219571,Cc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1,0,0.46719897,4003 -219572,COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.22023563,14943 -219576,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.17704326,18263 -219595,COc1cc(/C=N/NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1OCC(N)=O,0,0.31986785,8772 -219598,Cc1ccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(Br)c1,0,0.1975725,16663 -219613,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Cl)cc1,0,0.198468,16590 -219621,COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)CC2)cc1,0,0.2589112,12226 -219638,Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.16562252,19094 -219639,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC,0,0.17492974,18419 -219640,Cc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,0,0.4017334,5678 -219647,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)no1,0,0.070699476,23879 -219658,CC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.21126848,15573 -219663,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)cc1C,0,0.22612193,14518 -219669,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.097171515,23086 -219680,COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.31580445,9016 -219731,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1,1,0.49339598,3454 -219744,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CC(C)OC(C)C2)cc1C,0,0.19793174,16635 -219746,COc1ccccc1-c1cc(C(=O)N/N=C/c2ccoc2)c2ccccc2n1,0,0.77991587,366 -219759,COc1ccccc1NS(=O)(=O)NC(=O)c1cn(C)c2ccccc12,0,0.34639123,7612 -219786,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.15898934,19605 -219790,O=C(c1ccco1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.16426875,19206 -219811,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C,0,0.14261176,20717 -219813,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.10281929,22867 -219816,C/C(=N/NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.26669642,11747 -219850,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C#N)CO1,0,0.22737333,14417 -219861,CCc1cc(=O)oc2c3c(cc(OCC(=O)NC4CC4)c12)OC(C)(C)CC3,0,0.16526777,19127 -219867,O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1ccc(Br)cc1,0,0.10239971,22888 -219875,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.13479973,21200 -219883,Cc1noc(C)c1CSCC(=O)Nc1nc2ccccc2s1,0,0.1944541,16901 -219905,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(O)c2)c1CN1CCCC1,0,0.5182692,2957 -219913,Cc1ccccc1OCC(=O)Nc1nnc(C2CCCC2)s1,0,0.17333834,18531 -219914,O=C(COc1ccccc1F)Nc1nnc(C2CCCC2)s1,0,0.16817847,18895 -219924,CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1,0,0.16056988,19482 -219939,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(O)c3ccccc3)ccc12,0,0.29824263,9944 -219949,Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.2812682,10894 -219960,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCn3ccnc3)ccc12,0,0.095910646,23135 -219967,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.0911726,23310 -219970,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)c(C)c(=O)oc4c3C)CC2)cc1,0,0.24678598,13039 -219971,CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.096279375,23116 -219980,COc1cc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc(OC)c1OC,0,0.50031704,3313 -219991,COc1ccc(C(=O)Nc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.22067912,14913 -219994,O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCCc3ccccc32)CC1,0,0.31225973,9189 -219997,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.21122673,15577 -220012,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0,0.15923305,19587 -220015,Cn1ncc(Br)c1C(=O)N1CCCCCC1,0,0.20915753,15742 -220016,Cc1cc(C(=O)NNC(=S)NC2CCCCC2)cs1,0,0.26012766,12135 -220046,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(=O)[nH]c2)cc1OCC,0,0.28699794,10546 -220049,CC(C)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.19203544,17112 -220059,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCSC)c(=O)[nH]c1=O,0,0.1866898,17515 -220061,CCOc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1OCC,0,0.25063872,12751 -220073,Cc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)ccc12,0,0.16682312,19002 -220085,Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)cc(=O)oc2c1,0,0.25405613,12513 -220093,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCn3ccnc3)c12,0,0.1649416,19158 -220094,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3ccccn3)c12,0,0.29518893,10098 -220095,CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCc3cccnc3)c12,0,0.22277257,14772 -220103,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)c(Cl)c1,0,0.17178436,18632 -220117,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.10926476,22597 -220118,CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.22685848,14457 -220129,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)nc1,0,0.28502205,10667 -220140,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,0,0.19305971,17029 -220145,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,0,0.20004731,16481 -220154,Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.18722358,17468 -220162,Cc1ccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)c([N+](=O)[O-])c1,0,0.372036,6660 -220168,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1,0,0.6648129,1067 -220174,CCC/C(=N\NC(=O)c1ccco1)c1ccc(Cl)s1,0,0.49526152,3412 -220210,CCOc1ncccc1C(=O)Nc1ccc(C)cn1,0,0.3310797,8272 -220221,COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.25390008,12520 -220225,COc1ccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.18397538,17725 -220242,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1,0,0.13371944,21273 -220245,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.2780031,11081 -220247,CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12,0,0.28710705,10541 -220249,Cc1cc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(C)cc(=O)oc2c1,0,0.3805488,6348 -220256,O=C(c1cc2ccccc2o1)N1CCN(c2cccc(Cl)c2)CC1,0,0.42816383,4935 -220260,Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.23396356,13905 -220263,O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.29448354,10138 -220267,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Br)cc1,0,0.07618713,23745 -220278,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,0,0.28627935,10591 -220291,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1,0,0.26390046,11922 -220301,COc1ccc(CC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,0,0.23728469,13690 -220315,O=C(C1CCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.18701597,17481 -220326,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19512616,16857 -220338,COc1cccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1,0,0.27086604,11515 -220353,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(Br)cc1,0,0.38956994,6061 -220365,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccc2Cl)[nH]n1,0,0.665782,1055 -220372,COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1,0,0.5551753,2319 -220374,COc1cccc(C(=O)OCCCOC(=O)c2cccc(OC)c2OC)c1OC,0,0.32106876,8717 -220392,COc1cc(CCC(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.21543923,15261 -220424,CN1CCN(c2ccc(NC(=O)CSc3nnnn3-c3ccccc3F)cc2)CC1,0,0.24653448,13050 -220440,CCC(C)c1ccccc1NS(=O)(=O)c1cnn(CC)c1,0,0.21514179,15289 -220466,CCN(CC)C(=O)c1ccc(NC(=O)c2sccc2-c2ccccc2)cc1,0,0.32836396,8392 -220471,COCCNc1nnc(SCC(=O)NC(=O)c2ccccc2OC)s1,0,0.16350633,19260 -220507,COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1,0,0.25960046,12171 -220511,CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1781345,18155 -220520,COc1ccccc1C(=O)NCCC(=O)NCCc1ccccc1,0,0.117265955,22221 -220528,COc1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-],0,0.29004106,10377 -220538,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.34332848,7744 -220549,CCCCCC(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O,0,0.1338083,21267 -220551,CCC(=O)OCC(=O)N=c1sccn1Cc1ccc(C)cc1,0,0.18119249,17936 -220573,Cc1cccc(-c2nnc(SC(C)C(=O)N3CCOCC3)o2)c1,0,0.11892727,22125 -220575,Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4O)CC3)c3ccccc3n2)o1,0,0.73471284,607 -220576,Cc1ccc(Cl)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.25469676,12472 -220591,COC(=O)c1cc(CNC(=O)c2sccc2-c2ccccc2)ccc1OC,0,0.4246532,5018 -220603,CC(OC(=O)CCC(=O)c1ccc(F)cc1)C(=O)NC1CCCCC1C,0,0.10649107,22712 -220607,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c(OC)c1,0,0.31388536,9100 -220608,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1,0,0.13119197,21412 -220612,COc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,0,0.48776677,3562 -220615,COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(C)C,0,0.08320675,23568 -220658,COc1ccc(CCNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.07701915,23720 -220660,CCOc1ccc(C(C)=O)cc1COc1ccc(-c2nnco2)cc1,0,0.19802548,16628 -220670,O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1,0,0.23024125,14186 -220677,Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.15551269,19840 -220685,CCC(c1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1Cc1ccccc1)N(C)C,0,0.19916967,16548 -220689,COc1cccc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1,0,0.49829257,3358 -220690,CSc1ccccc1C(=O)N=c1sccn1C,0,0.31423762,9089 -220713,Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Cl)cc12,0,0.3552648,7261 -220714,COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC,0,0.29238003,10262 -220716,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1ccc(O)cc1,0,0.39879355,5766 -220736,O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.18405344,17720 -220745,CCCCOc1ccccc1C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.22738636,14416 -220768,Cc1c(CCC(=O)NC2CC2)c(=O)oc2c(C)c(O)ccc12,0,0.19317523,17019 -220780,Cc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1,0,0.26771933,11690 -220784,O=C(NCCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,0,0.25455996,12488 -220805,CCCCc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.24969657,12819 -220809,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCN1CCOCC1,0,0.17575952,18353 -220817,CC(C)=CCOc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.3544772,7291 -220827,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CC1,0,0.10716414,22690 -220836,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,0,0.15699242,19736 -220841,CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3193436,8802 -220863,Cc1cc(OC(C)C(=O)NCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1,0,0.17432655,18459 -220868,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.17511636,18400 -220877,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2)cc1,0,0.085793875,23481 -220911,Nn1c(SCC(=O)Nc2nccs2)nnc1C1CC1,0,0.13143681,21395 -220924,COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1,0,0.08625391,23463 -220932,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCc1cccnc1,0,0.24804083,12942 -220933,Cc1c(OCC(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.29089758,10343 -220935,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.16181144,19392 -220941,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCn1ccnc1,0,0.18700802,17483 -220943,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCc1cccnc1,0,0.29757097,9978 -220947,O=C(Nc1cccc(-n2cnnn2)c1)c1cccs1,0,0.24283233,13309 -220953,O=C(Nc1cccc(-n2cnnn2)c1)c1cc(Cl)nc(Cl)c1,0,0.4137671,5317 -220956,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1ccccn1,0,0.35095924,7425 -220963,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3cccnc3)c12,1,0.25224355,12633 -220970,COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)C(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc23)cc1,0,0.15893336,19607 -220994,FC(F)Oc1ccc(NC(=S)NC2CCSc3ccccc32)cc1,0,0.37254918,6639 -220998,COc1cc(C(=O)OCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.55898243,2254 -221009,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.5641976,2177 -221014,CCC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCCCC1,0,0.20643787,15940 -221020,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(O)c3ccccc3)c12,0,0.2681495,11660 -221038,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1,0,0.46226886,4116 -221085,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCC(C)C)c(=O)[nH]c1=O,0,0.1938116,16957 -221105,CNS(=O)(=O)c1cccc(C(=O)OCCCOC(=O)c2cccc(S(=O)(=O)NC)c2)c1,0,0.123759165,21855 -221106,COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)c(OC)c1,0,0.2996104,9863 -221110,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.1495702,20255 -221119,COc1cccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1,0,0.109081395,22610 -221155,COc1ccc(F)cc1S(=O)(=O)NCC(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.07525566,23776 -221164,CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1,0,0.17784327,18192 -221167,O=C(NNC(=O)c1ccccc1F)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.36940318,6753 -221176,CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1,0,0.2632523,11961 -221179,CN(Cc1ccccc1F)C(=O)CNC(=O)Cc1cccc2ccccc12,0,0.2314694,14102 -221188,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,0,0.12504658,21780 -221201,CCc1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.2777669,11096 -221206,O=C1CN(C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.15333734,19978 -221208,CC(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1,0,0.41701025,5226 -221212,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1,0,0.28342438,10758 -221240,O=C(N=C1SC2CS(=O)(=O)CC2N1c1cc(Cl)ccc1Cl)C1CC1,0,0.2092771,15734 -221249,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F,0,0.1896462,17294 -221257,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.11565134,22300 -221272,COc1cccc(NC(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)c1,0,0.19362266,16981 -221273,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)c(Cl)c1)C1CCCO1,0,0.17574012,18357 -221277,O=C(CCc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.23956801,13538 -221289,Cc1c(C)c2c(OCC(=O)Nc3ccc(CCO)cc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.24980393,12813 -221292,Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc12,0,0.1777453,18203 -221293,Cc1cc(=O)oc2c(C)c(OCC(=O)Nc3cccnc3)ccc12,0,0.2197465,14976 -221295,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)Nc1cccnc1,0,0.30825466,9379 -221300,COc1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1OC,0,0.33561572,8067 -221302,CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1941579,16924 -221321,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(F)cc1)C1CCCCC1,0,0.098303735,23039 -221330,CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.21378908,15393 -221349,CCOc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.27668077,11159 -221352,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1,0,0.123225264,21886 -221360,CCc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.28898445,10434 -221374,CC(NC(=O)c1c(F)cccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.39182886,5992 -221378,Cc1ccsc1C(=O)NCCc1c[nH]c2ccccc12,0,0.3776974,6452 -221390,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.285997,10607 -221407,O=c1[nH]c(COc2ccc(Cl)cc2Br)nc2ccccc12,0,0.49503052,3416 -221423,CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC1CCCC1,0,0.089623116,23353 -221424,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCn1ccnc1,0,0.30431524,9585 -221434,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c(C)nc21,0,0.14962642,20252 -221436,O=C(Nc1cccc(-n2cnnn2)c1)c1cnccc1Cl,0,0.2757232,11222 -221438,CC(C(=O)N(C)C1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccco2)SC1=S,0,0.6956369,827 -221456,Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4ccc(CCO)cc4)c12)OC(C)(C)CC3,0,0.21780199,15095 -221474,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccc(F)cc2)CC1,0,0.17899866,18088 -221476,Cc1cc(OC(C)C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.28115386,10897 -221488,Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.19812465,16621 -221498,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCN1CCOCC1,0,0.26462755,11868 -221499,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCN3CCOCC3)c12,0,0.15660988,19759 -221509,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1F,0,0.29433504,10148 -221514,COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.5006381,3305 -221551,Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.22748826,14404 -221554,COc1cccc(NC(=O)N2CCc3ccccc3C2)c1,0,0.3133501,9140 -221569,C/C(=N\NC(=O)c1cccc(C)c1O)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.5712748,2073 -221615,Cc1c(Cl)cccc1NC(=O)Nn1cnnc1,0,0.24207513,13368 -221631,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.18859763,17364 -221662,CCOc1ccc(/C=N/NC(=O)C2CCCC2)c(OCC)c1,0,0.41959897,5155 -221693,CCCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,0,0.3380574,7950 -221745,C/C(=N\NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1cccnc1,0,0.6996206,800 -221750,COc1ccc(OC)c(NC(=S)N2c3ccccc3CC2C)c1,0,0.20945556,15723 -221760,C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.3601126,7103 -221769,O=C(Nc1ccncc1)Nc1cccc(Cl)c1,0,0.24549143,13123 -221770,O=C(CCc1ccccc1)N/N=C\c1cc2c(cc1Br)OCO2,0,0.6001352,1731 -221771,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1cc(O)cc(O)c1,0,0.5854672,1896 -221774,CCCCNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.21093915,15598 -221789,O=C(N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12)c1cc(O)cc(O)c1,0,0.6608426,1099 -221790,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1,0,0.21918674,15013 -221839,N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1,0,0.36509886,6903 -221853,COc1ccccc1CNC(=O)c1cc2ccccc2oc1=O,0,0.27080166,11522 -221859,O=C(NCc1cccc(Cl)c1)c1ccncc1,0,0.26950616,11589 -221872,O=C(Nc1cccc(Cl)c1)Nc1ccon1,0,0.24406932,13221 -221879,COc1ccc(NC(=O)NNS(=O)(=O)c2cc(C)ccc2C)cc1OC,0,0.37847236,6419 -221894,Cc1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.59630907,1772 -221903,Cc1ccc(C)c(NC(=O)NC2CCCCCCC2)c1,0,0.24900943,12866 -221907,COc1ccc(C(=O)NN=C2CCCC2)c(OC)c1,0,0.3120167,9209 -221915,O=C(Nc1ccc(F)cc1)N1CCCCCC1,0,0.13103734,21419 -221924,COc1ccc(Cl)cc1NC(=O)NCc1ccccn1,0,0.21507478,15296 -221928,O=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl,0,0.30181038,9736 -221934,O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1,1,0.59988093,1732 -221937,CC(/C=N/NC(=O)c1cccc(F)c1)=C\c1ccccc1,1,0.53034383,2736 -221959,O=C(NCCCN1CCCC1=O)Nc1ccccc1F,0,0.12344353,21875 -221962,O=C(CCc1ccccc1)NNC(=O)Nc1ccc(Br)cc1,0,0.2424945,13335 -221978,Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1,0,0.33898735,7910 -221979,N=c1oc2ccccc2cc1C(=O)NCc1ccccc1,0,0.41293582,5337 -221986,COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-],0,0.2335698,13939 -222001,O=C(CCc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,0,0.2631508,11966 -222006,Cc1ccc(Cl)cc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.27860045,11050 -222020,CCCCc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.27546045,11240 -222055,O=C(NCCCCc1ccccc1)Nc1ccc(F)cc1,0,0.19106236,17194 -222056,COc1cccc(NC(=O)NCCCCc2ccccc2)c1,0,0.24102207,13446 -222062,COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1,0,0.16815004,18901 -222064,COc1cc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc(OC)c1,0,0.13237871,21345 -222072,Cc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1,0,0.14218184,20746 -222087,Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C,0,0.16358548,19256 -222108,Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.16695373,18993 -222136,C/C(=N\NC(=O)c1ccccc1F)c1cccc(NC(=O)c2ccccc2)c1,0,0.3890104,6086 -222142,COc1ccc(C(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3F)c2)cc1,0,0.32714084,8452 -222144,Fc1cccc(NC(=S)NC2CCCCCCC2)c1,0,0.27397925,11313 -222167,Cc1ccc(C)c(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1,0,0.77015793,417 -222171,Cc1c(Cl)cccc1NC(=S)N1CCCCCC1,0,0.12688059,21669 -222186,Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1,0,0.5130294,3083 -222190,COC(=O)c1sccc1NC(=O)Nc1ccc(C)c(C)c1,0,0.30399615,9607 -222207,COc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1OC,0,0.11533982,22313 -222213,CC1CN(C(=O)Nc2ccc(F)cc2F)CC(C)O1,0,0.19841605,16592 -222219,CCOc1ccc(/C=N/NC(=O)C2CC2)c(OCC)c1,0,0.41173443,5369 -222233,O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,0,0.23498423,13845 -222236,O=C(Nc1ccon1)Nc1cccc(Cl)c1Cl,0,0.29853678,9927 -222240,O=C(NCCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,0,0.28285316,10790 -222267,CCOc1ccccc1NC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.26932153,11599 -222274,CN1CCN(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,0,0.38916194,6080 -222275,CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2760752,11194 -222279,CCN1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,0,0.42634964,4981 -222304,CCc1nnc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)s1,0,0.066943794,23933 -222340,CC(C)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,0,0.11600308,22276 -222343,COc1ccccc1NC(=S)NC(=O)CCc1ccccc1,0,0.56812054,2124 -222344,CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.12787615,21614 -222359,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl,0,0.3869896,6151 -222363,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1cccc(F)c1,0,0.1833835,17778 -222368,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(F)cc1F,0,0.3731173,6607 -222372,Cc1ccccc1NC(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.19657062,16743 -222391,COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.1695061,18793 -222394,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCCC1,0,0.12659784,21687 -222437,COc1cccc(NC(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1,0,0.32262823,8651 -222443,O=C(NNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,0,0.20903046,15754 -222462,COc1ccc(-c2c(-c3ccccc3OC)sc3ccccc23)cc1OC,0,0.8738816,97 -222470,COc1cccc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c12,0,0.87551236,94 -222480,OCCc1c[nH]c2ccccc12,0,0.2863043,10590 -222502,COC(CN(C)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)OC,0,0.16904758,18836 -222524,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4Cl)cc3[nH]c2=O)cc1,0,0.65039426,1188 -222541,CCc1cc(=O)oc2cc(OC(C)C(=O)NCC(O)c3ccccc3)c(Cl)cc12,0,0.3110119,9249 -222545,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12,0,0.15819249,19651 -222568,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1,0,0.10713063,22691 -222575,Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.22487023,14589 -222583,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O,0,0.2540561,12514 -222589,O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1,0,0.2362433,13755 -222590,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC1CCCCC1,0,0.29271215,10245 -222597,COC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1,0,0.45796755,4215 -222604,Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)o3)nnc2c2ccccc12,1,0.14754122,20389 -222625,O=C(O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.07367585,23810 -222636,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)N[C@H](CO)c3ccccc3)CC2=O)cc1,0,0.18306142,17803 -222650,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,0,0.23440923,13879 -222661,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,0,0.15520011,19857 -222693,Cc1c(OCC(=O)Nc2cccnc2)ccc2c3c(c(=O)oc12)CCC3,0,0.24413559,13214 -222699,Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCC3,0,0.1125845,22452 -222705,Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.36062613,7089 -222719,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1,0,0.23060983,14161 -222728,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@@H]4C(=O)O)C(=O)N23)cc1,0,0.2216842,14840 -222734,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)c1,0,0.19211657,17101 -222740,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CC1,0,0.13269739,21322 -222743,CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.075624466,23762 -222746,COc1cc2c(cc1OC)C(C)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2,0,0.16982323,18771 -222748,COc1cccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.21696857,15148 -222756,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CC(C)C2,0,0.29583576,10070 -222758,CCN(CC)c1ccc(N2C(=NC(=O)C3CCCO3)SC3CS(=O)(=O)CC32)cc1,0,0.13845193,20951 -222781,COc1cc2c(cc1OC)C(C)N(C(=O)CCNC(=O)c1ccccc1)CC2,0,0.1951999,16848 -222784,CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C1CCS(=O)(=O)C1,0,0.49953884,3333 -222794,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccccc1,0,0.25246245,12617 -222800,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccc(O)cc1,0,0.4409374,4599 -222810,Cc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)c2c(C)cc(=O)oc2c1,0,0.29446566,10142 -222818,COc1ccc(CCNC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1,0,0.27249822,11399 -222821,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.08165507,23605 -222839,Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12,0,0.39360487,5930 -222840,CC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.09755737,23069 -222846,Cc1cc(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.26247525,12001 -222850,Cc1cccc(C)c1OCC(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.267498,11701 -222862,O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.5020283,3284 -222871,O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.276787,11155 -222905,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)n[nH]1,0,0.12946753,21504 -222908,CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cc(C)ccc3nc21,0,0.56296587,2195 -222924,CCCCc1cc(=O)oc2cc(OCC(=O)NCc3ccccn3)c(Cl)cc12,0,0.32725415,8447 -222926,Cc1oc2cc3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc2c1C,0,0.17916007,18070 -222927,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCCOc2cccc(C)c2)cc1,0,0.295043,10109 -222929,CCOc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.57225,2054 -222933,C[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.3556558,7243 -222935,Cc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.21502097,15304 -222940,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1-c1ccc2c(c1)OCO2,0,0.59715647,1767 -222941,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1-c1ccc2c(c1)OCO2,0,0.40803936,5482 -222942,CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)s1,0,0.1227238,21910 -222943,CCc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1,0,0.1483453,20342 -222952,CC1c2cc3c(cc2CCN1C(=O)c1cccc(Cl)c1)OCCCO3,0,0.51351637,3067 -222960,Cc1cc(OCC(=O)NCCc2c[nH]c3ccccc23)c2c(C)c(C)c(=O)oc2c1,0,0.33695853,8004 -222967,C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.21285473,15463 -222969,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.33465332,8118 -222976,O=C(NC1CCCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.14302082,20686 -223005,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(OC)c3)CC2)cc1,0,0.1161281,22271 -223025,COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.12038752,22051 -223029,Cc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12,0,0.17621645,18323 -223036,COc1cccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.09534272,23160 -223041,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.18027967,17999 -223072,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CN2CCCC2=O)C1,0,0.22264859,14780 -223074,COc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)CC2)cc1,0,0.14763956,20384 -223085,Cc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.15308066,20000 -223100,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc2nsnc12,0,0.2566998,12366 -223107,NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1,0,0.25402975,12516 -223113,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(Br)o1,0,0.28312796,10776 -223133,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.1698341,18770 -223135,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1,1,0.55002886,2409 -223143,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)no1,0,0.14890021,20308 -223157,O=C(COc1ccccc1Br)N1CCN(C(=O)c2ccco2)CC1,0,0.08843932,23397 -223159,CC(=O)c1ccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1,0,0.18583867,17574 -223163,O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1,0,0.32747576,8432 -223179,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,0,0.32968265,8340 -223183,O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.1650484,19149 -223186,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cn[nH]c2)cc1,0,0.3082212,9381 -223189,Cc1n[nH]c(C)c1CCN(C)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.13847855,20947 -223196,COc1cccc(O)c1CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.4952059,3413 -223217,CCN(CC)C1CCN(Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)C1,0,0.28554258,10639 -223223,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.2497119,12817 -223231,Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2C)c1,0,0.31348926,9132 -223241,Cc1cc(CNC(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)on1,0,0.108031966,22653 -223244,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1,0,0.22774316,14387 -223249,CCOc1ccc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCCOC)cc1OC,0,0.10190097,22909 -223268,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCc1cnccn1,0,0.16587853,19078 -223270,COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1OC,0,0.2704035,11544 -223280,Cc1nc(CCNC(=O)CC2C(=O)NCCN2CC(C)C)nc2c1CCC2,0,0.14535181,20527 -223294,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.11181091,22491 -223298,COC(C(=O)Nc1ccnn1C1CCN(Cc2cnn(C)c2)CC1)c1ccccc1,0,0.16549562,19102 -223299,COc1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)c(Cl)c1,0,0.42319968,5063 -223319,Cc1c(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cnn1C,0,0.21268919,15473 -223342,COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1OC,0,0.24434547,13195 -223344,O=C(CSC(=S)N1CCCC1)c1ccccc1,0,0.24566296,13111 -223369,CCOc1cccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)c1,0,0.16314588,19286 -223389,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccs1,0,0.27666774,11160 -223397,COc1cccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C)cc(C)c3n2)c1,0,0.57538444,2017 -223399,Cc1cc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc(C)c1Cl,0,0.30327827,9637 -223403,CCc1ccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.11635217,22264 -223408,Cn1ncc(Cl)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.43719295,4691 -223414,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.15985028,19541 -223430,Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)c1C,0,0.35591593,7229 -223433,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F,0,0.28483173,10680 -223438,O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.37972936,6374 -223445,O=C(CS(=O)(=O)c1ccccc1)N1CCCCC1,0,0.2519444,12656 -223459,Cc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CCC3)cc1,0,0.35299966,7342 -223482,COc1ccc(N2CCN(C(=O)NC(=O)c3ccccc3)CC2)cc1,0,0.35727462,7176 -223495,CC(C)(C)C1CCC(=NNC(=O)c2ccco2)CC1,0,0.26184955,12044 -223514,COc1ccc(NC(=O)C(C)N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.2283326,14339 -223536,Cn1ncc(Cl)c1C(=O)Nc1nnc(C2CC2)s1,0,0.26495853,11843 -223537,CCn1ncc(S(=O)(=O)Nc2cccnc2)c1C,0,0.13242137,21341 -223540,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,0,0.3457823,7641 -223551,O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1F,1,0.46059117,4155 -223562,COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccncc2)cc1,0,0.37603775,6516 -223564,O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.23661491,13734 -223566,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.12046018,22047 -223574,Cc1ccc(CN2CCCOCCS2(=O)=O)cc1,0,0.16679811,19005 -223578,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1,0,0.17459863,18442 -223596,C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1c[nH]c2ccccc12,0,0.5263107,2808 -223605,CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.54468143,2498 -223610,CCOC(=O)/C=C1\CN(C(C)c2ccccc2)S(=O)(=O)c2ccccc21,0,0.4850315,3608 -223611,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.5330172,2683 -223613,CCc1ccccc1NC(=O)Nc1ccon1,0,0.23262468,14008 -223626,Cc1ccc(NC(=S)N2CCCCCC2)c(C)c1,0,0.06595947,23951 -223627,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1Cl,0,0.13706599,21056 -223637,COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccc(C)cc1,0,0.7844875,351 -223638,COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3F)c2)cc1,0,0.6295052,1386 -223646,COCc1c(C(=O)N/N=C(\C)c2ccc(Cl)s2)nnn1-c1nonc1N,0,0.35487074,7273 -223650,CC1=Nc2cc(C(=O)N3CCCCC3)ccc2Sc2ccc(C)cc21,0,0.61751217,1531 -223670,Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1,0,0.7565684,478 -223678,O=C1COc2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc2N1,0,0.37362647,6590 -223680,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccccn3)cc2)cc1,0,0.5564644,2294 -223701,O=C(NCCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.19342317,16993 -223707,O=C(Nc1cccc(F)c1)N1CCCCCC1,0,0.16638453,19047 -223720,CCc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.32277593,8646 -223723,COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.3607524,7083 -223728,CC(=O)c1cccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)c1,0,0.27778766,11095 -223736,C=CCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.3367234,8015 -223738,CCOc1cccc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.119295694,22108 -223739,O=C(NN=C1CCCC1)c1cc(Br)ccc1O,0,0.55815154,2266 -223756,O=C(NCc1ccccc1Br)C1CCCO1,0,0.17803457,18168 -223763,O=C(NN1CCOCC1)c1ccccc1,0,0.1748016,18430 -223822,CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.26533064,11824 -223829,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0,0.505189,3228 -223851,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCCC1,0,0.18023905,18003 -223857,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.12690566,21667 -223858,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2nnc(C)o2)no1,0,0.17019022,18740 -223860,Cn1cc(CCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cn1,0,0.13507907,21184 -223861,CCn1nc(C)cc1C(=O)N1CCCC(N2CCN(c3ccccc3OC)CC2)C1,0,0.21391137,15383 -223867,Cc1ccccc1CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1,0,0.23459023,13864 -223878,Cc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1,0,0.24366018,13249 -223923,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3ccc(C(C)=O)cc3)C2)c(C)c1,0,0.29084283,10347 -223950,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C)cc1,0,0.14906459,20292 -223961,CC(C)c1csc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)n1,0,0.26417446,11899 -223966,O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1CC1,0,0.18952718,17301 -223967,Cc1cnc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cn1,0,0.30272883,9674 -223968,Cc1nonc1CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,0,0.20305862,16216 -223976,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc2ccccc2c1,0,0.45531663,4281 -223981,COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.33115387,8269 -223983,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.3609981,7067 -223989,Cc1ccsc1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.14236394,20734 -223999,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-n2cnnc2)c1,0,0.25432727,12496 -224005,COCc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)[nH]n1,0,0.09753702,23070 -224006,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccco2)nc1C,0,0.30863988,9362 -224012,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F,0,0.35248864,7367 -224026,Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccccc2)cc1,0,0.13751571,21019 -224030,CC1CCCCN1S(=O)(=O)c1cccc2nonc12,0,0.22292194,14758 -224031,Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)cc2=O)cc1,0,0.14791113,20369 -224061,CCn1ccnc1CN(C)C(=O)c1cc(COc2ccc(Cl)cc2OC)on1,0,0.22400157,14671 -224065,CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,0,0.2990174,9900 -224066,Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)o2)n1,0,0.13872893,20932 -224105,Cc1nnc(SCC(=O)Nc2nccs2)n1C(C)C,0,0.10193844,22906 -224109,COc1ccc(Cl)cc1NS(=O)(=O)c1cn(C)nc1C,0,0.42795432,4938 -224110,CCOC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09180541,23284 -224115,O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1,0,0.4298653,4900 -224117,O=C(Cc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1)NCc1ccccc1,0,0.3365362,8026 -224132,CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O,0,0.05905715,24041 -224135,COc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c(OC)c1,0,0.17503907,18406 -224139,CC(C)c1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.22367106,14702 -224151,O=C(NNC(=S)Nc1ccc(F)cc1F)c1ccco1,0,0.27172557,11448 -224167,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1C,0,0.2193743,14999 -224172,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.17832363,18140 -224199,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.14519113,20537 -224205,CC(Oc1ccc(F)cc1)C(=O)Nc1cccc(-c2nn[nH]n2)c1,0,0.16647485,19038 -224226,O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1,0,0.1354721,21159 -224229,CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C,0,0.2104912,15628 -224232,Cc1cccc(OC(C)C(=O)N2CCCN(C)CC2)c1C,0,0.21420555,15362 -224235,CCCOc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)c1,0,0.23479034,13856 -224254,CCc1ccccc1NC(=O)CCC(=O)c1cccs1,0,0.13697359,21066 -224260,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCNC(=O)COC(=O)c1ccc(OC(F)F)cc1,0,0.11252656,22458 -224267,Cc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C,0,0.18284772,17816 -224270,CC(=O)CCN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.1659159,19075 -224271,COc1ccc(C(CNC(=O)C2CC2)N(C)C)cc1,0,0.19034651,17247 -224284,CCNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1,0,0.2073045,15868 -224294,CCCCc1nnc(NC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)s1,0,0.16260654,19336 -224305,CCOc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1OC,0,0.51712656,2989 -224342,COc1ccc(NC2CCCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C2)cc1OC,0,0.6971835,815 -224353,CC(C)(C)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.15982749,19545 -224359,CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N(CC)CC)cc23)cc1OCC,0,0.16529892,19124 -224366,O=C(CCc1c[nH]c2ccccc12)OCc1cccc(C(F)(F)F)c1,0,0.36096144,7070 -224370,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.23902737,13579 -224383,CC1CCCN(C(=O)CCNC(=O)c2ccccc2Cl)C1,0,0.09230038,23266 -224394,NS(=O)(=O)c1ccc(CNC(=O)Cc2ccsc2)cc1,0,0.30596635,9497 -224396,CCOc1ccccc1NC(=O)C(NCCc1ccc(OC)cc1)c1ccccc1,0,0.4802541,3710 -224401,COC(=O)c1ccc2[nH]ccc2c1,0,0.27447188,11289 -224407,Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)c(C)c1,0,0.23039277,14178 -224425,C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C,0,0.2784371,11059 -224452,CCC(NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.25353184,12543 -224455,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)c1C,0,0.33589384,8053 -224472,CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1,0,0.11716206,22227 -224493,COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.19299832,17031 -224494,CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S,0,0.5494375,2421 -224511,COc1ccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c(Cl)c1,0,0.35774237,7163 -224513,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cccnc2)no1,0,0.34002465,7874 -224530,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)ccc12,0,0.15137176,20128 -224541,O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccccc1,0,0.16816814,18899 -224553,COC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)CC1,0,0.49944165,3339 -224554,COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1,0,0.29236513,10263 -224561,Cc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(C)c1,0,0.5160081,3013 -224565,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc(C)c2C)c(C)c1,0,0.33343345,8173 -224567,CCC(C)c1ccc(NC(=O)Nc2cccnc2)cc1,0,0.21103038,15593 -224570,C/C(=N\NC(=O)c1cccc(O)c1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.37567434,6533 -224574,COC(=O)c1ccc(-c2cc(CC3(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC3)on2)cc1,0,0.2151366,15290 -224576,COc1ccc(CC(=O)N/N=C(\C)c2cccs2)cc1OC,0,0.3947171,5897 -224584,Cc1ccc(O)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1,0,0.31817567,8879 -224592,CCCOC(=O)C1=C(C)NC(=O)NC1c1cccc2ccccc12,0,0.4561854,4253 -224595,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Br,0,0.22017016,14946 -224599,CC(=O)c1ccc(NC(=O)NC2CCCCCCC2)cc1,0,0.22703448,14445 -224601,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.18791856,17407 -224608,COC(C(=O)Nc1ccnn1C1CCN(Cc2ccccn2)CC1)c1ccccc1,0,0.20071137,16415 -224609,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1,0,0.36285067,6973 -224619,COc1cccc(CN2CC(C(=O)NC3(c4ccccc4)CC3)CCC2=O)c1,0,0.17788693,18184 -224623,NS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.26150987,12060 -224666,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.16088052,19466 -224680,CN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,0,0.17638822,18309 -224686,Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1,0,0.1638383,19245 -224688,Cc1ccc(C(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1Br,0,0.23021393,14191 -224697,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.18032533,17997 -224713,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccccc1OC(C)C,0,0.7497003,515 -224714,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1,0,0.21709028,15145 -224735,CCOc1ccccc1-c1cc(C(=O)N2CCOCC2)c2ccccc2n1,0,0.53691393,2616 -224769,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCOCC1,0,0.075317554,23771 -224812,O=C(N/N=C/c1ccccc1F)c1cc2c(ccc3ccccc32)o1,0,0.83144224,188 -224825,Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccnc1,0,0.14633882,20461 -224832,COc1ccc(S(=O)(=O)NC2CCCC2)c(OC)c1,0,0.23561978,13794 -224835,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.09263229,23255 -224837,CCn1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cn1,0,0.18081553,17952 -224846,COc1ccc(C)cc1NC(=O)NC1CCCc2ccccc21,0,0.38642448,6164 -224854,CCc1ccccc1NC(=O)NNC(=O)CCc1ccc(OC)cc1,0,0.25930634,12201 -224856,COc1ccccc1NC(=O)NNC(=O)C(C)Oc1ccc2ccccc2c1,0,0.3077094,9404 -224857,COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1,0,0.5204267,2918 -224861,C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl,0,0.49008578,3511 -224865,CCOc1cc(C(=O)N/N=C/c2ccoc2)cc(OCC)c1OCC,0,0.6373777,1316 -224868,CC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1,0,0.19081019,17210 -224912,CNC(=S)N1CCC(Cc2ccccc2)CC1,0,0.21914071,15019 -224913,CC(C)Oc1cccc(C(=O)N/N=C/c2ccoc2)c1,0,0.2998358,9845 -224918,COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCC(N)=O,0,0.4501198,4400 -224923,O=C(NCc1cccnc1)Nc1ccc(Br)cc1,0,0.23851117,13617 -224924,O=C(NCc1cccnc1)Nc1cccc(Cl)c1Cl,0,0.25178283,12668 -224935,COc1cccc(CC(=O)Nc2ccccc2N2CCCC2)c1,0,0.273748,11327 -224987,COc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1,0,0.25799832,12304 -224995,O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.26252106,11996 -224999,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCC1CCCO1,0,0.11376455,22392 -225002,CC(Oc1ccc(Cl)cc1)C(=O)N1CCCc2ccccc21,0,0.36365572,6944 -225003,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccncc1,0,0.13263233,21327 -225027,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3cc(C)ccc3n2)cc1OC,0,0.61871076,1514 -225043,COc1cccc(NC(=O)NCc2ccccn2)c1,0,0.24200813,13379 -225047,NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccccc2)c2ccccc21,0,0.3028551,9668 -225051,Cc1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.13148889,21391 -225064,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.21424201,15360 -225087,CCc1noc(C)c1C(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1,0,0.37580407,6524 -225096,COc1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1,0,0.18883644,17349 -225104,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.19839635,16595 -225114,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1ccc(F)cc1,0,0.20452577,16081 -225133,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC,0,0.33009377,8317 -225134,Cc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)c(O)c1,0,0.13518132,21179 -225140,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCOc2ccccc2)cs1,0,0.14191836,20758 -225190,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1,0,0.29838002,9932 -225211,CN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,0,0.13916653,20903 -225224,CCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.075044304,23781 -225232,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n(C)c1=O,0,0.045522287,24134 -225239,CCc1noc(C)c1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.26277405,11983 -225264,CCOc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1,0,0.23112114,14124 -225276,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1[N+](=O)[O-],0,0.32341698,8615 -225288,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(=O)[nH]c1=O,0,0.17337176,18528 -225300,Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NCC3CCCO3)c2c1,0,0.4580899,4212 -225311,Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.14241207,20728 -225317,CCCCn1c(N)c(N(CCOC)C(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)c(=O)[nH]c1=O,0,0.11924262,22112 -225321,O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1F,0,0.15465847,19897 -225350,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3cccnc3)c2)cc1,0,0.24028806,13491 -225362,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1=O,0,0.20298599,16227 -225367,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.14975727,20240 -225431,O=C(Nc1ccccc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.27461416,11282 -225438,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.183733,17742 -225454,Cc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(C)cc2)cc1,0,0.08944596,23361 -225459,Cc1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1,0,0.24348988,13263 -225468,CCOc1ccc(OCCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.16155161,19418 -225498,CCC(c1nnc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n1Cc1ccccc1)N(C)C,0,0.12332378,21883 -225512,CC(=O)c1sc(NC(=O)CCNC(=O)c2ccco2)nc1-c1ccccc1,0,0.2487818,12883 -225515,O=C(COC(=O)CSc1ccc(F)cc1)NCC1CCCCC1,0,0.12142854,21983 -225588,CC(Sc1nncs1)C(=O)NC1CCCCC1C,0,0.17191313,18627 -225597,Nn1c(COc2ccccc2F)nnc1SCC(=O)NC1CCCC1,0,0.09559186,23148 -225607,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O,0,0.0812396,23614 -225608,N#CC1(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)CCCCC1,0,0.1181081,22174 -225615,O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.7930035,325 -225641,CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1,0,0.26048878,12114 -225644,Cn1cccc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.15135701,20131 -225647,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.2149865,15305 -225650,CCOc1ccc(NC(=O)NNC(=O)C(C)Oc2ccccc2OC)cc1,0,0.21688783,15155 -225655,CC(NC(=O)c1cc2cc(Br)ccc2oc1=N)c1ccccc1,0,0.62108904,1481 -225660,COCCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17069978,18704 -225678,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.25652376,12379 -225683,COc1ccc(CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.16974357,18775 -225687,COc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.21805578,15078 -225692,COc1ccccc1C(=O)NCC(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.069747634,23888 -225710,Cc1cc(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c2c(C)c(C)c(=O)oc2c1,0,0.32874572,8374 -225715,CCCOc1ccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)cc1,0,0.2665564,11754 -225717,COc1cc(OC)cc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.34034106,7860 -225727,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1OC,0,0.95837224,15 -225747,COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1,1,0.9769657,3 -225761,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1,0,0.31981665,8775 -225764,Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C,0,0.3668478,6858 -225789,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.12161323,21975 -225796,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F)C1CC1,0,0.14366376,20646 -225846,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1,0,0.41677165,5233 -225868,COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9769657,4 -225884,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2=O)cc1,0,0.0946532,23189 -225885,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccc(C)cc1,0,0.13495839,21193 -225896,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1,0,0.34065613,7849 -225899,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)C1CCS(=O)(=O)C1,0,0.10864324,22623 -225929,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.09767835,23060 -225935,CCN(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1,0,0.124342,21823 -225974,CS(=O)(=O)Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1,0,0.3050881,9546 -225978,CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccccc3nc21,0,0.5928485,1808 -225982,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.44866812,4436 -225983,Cc1cccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccccc2)c1,0,0.25210664,12643 -225992,CC1CN(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)O1,0,0.20731702,15867 -226017,Cc1ccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.19200435,17116 -226020,CCCCCCCC(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.18318313,17797 -226029,COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1,0,0.22077584,14909 -226044,Cc1cc(C)c(C(=O)COC(=O)Cn2c(C)csc2=O)cc1C,0,0.20775688,15839 -226046,CC(Oc1ccccc1F)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl,0,0.11472408,22338 -226047,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.15160497,20105 -226056,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O,0,0.14994267,20225 -226069,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccs2)c1-c1ccc2c(c1)OCO2,0,0.5302453,2740 -226072,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.18722467,17466 -226078,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1,0,0.19186944,17127 -226100,Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccccn2)cc1C,0,0.2739853,11311 -226102,CCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.22640958,14499 -226103,CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.32338488,8619 -226104,Fc1ccccc1NC(=S)Nn1cnnc1,0,0.29397798,10167 -226106,Cc1nc(NC(=O)c2ccncc2)sc1C(=O)N(C)C,0,0.3316036,8246 -226114,Cc1cc(C(=O)NC2CCCCC2C)c2ccccc2n1,0,0.32641378,8486 -226121,Cc1cc(OC(C)C(=O)NCCCN2CCCC2=O)c2c(C)c(C)c(=O)oc2c1,0,0.17368105,18499 -226122,COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1OC,0,0.06774408,23928 -226140,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1,0,0.33886892,7916 -226146,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccccc1C,0,0.14298923,20687 -226147,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cccs2)c1,0,0.14081913,20813 -226150,COc1ccc(OC)c(CN2CCN(C(=O)c3cc(S(=O)(=O)Nc4ccccc4OC)ccc3C)CC2)c1,0,0.39706612,5808 -226153,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1,0,0.3764272,6502 -226160,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(F)cc1,0,0.2992984,9881 -226172,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.22039585,14932 -226180,O=C(CNC(=O)c1ccc(Br)cc1)N/N=C/c1cccnc1,0,0.18564512,17596 -226205,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1,0,0.4154587,5267 -226206,Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.2978906,9962 -226242,COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.97750163,2 -226246,CC(C)c1c(C(=O)N/N=C/c2ccccc2C(=O)O)nnn1-c1nonc1N,0,0.3429271,7759 -226253,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1Cl,0,0.13608997,21115 -226273,CC1c2cc3c(cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1)OCCCO3,0,0.4988963,3348 -226275,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Br)c1)c1cc2ccccc2o1,0,0.15828092,19640 -226280,O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1,0,0.3506549,7437 -226285,COc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.2593495,12195 -226291,CC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1,0,0.07057398,23881 -226297,Cn1c(CNC(=O)CNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,0,0.06639614,23944 -226305,Cc1c(C)c2ccc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)cc2oc1=O,0,0.29187027,10293 -226316,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,0,0.34551156,7658 -226317,Cc1c(C)c2c(OCC(=O)NCc3ccncc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.22981812,14217 -226321,COc1cccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)c1,0,0.19621587,16764 -226347,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCCN1CCCC1=O,0,0.122336105,21938 -226353,Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1,0,0.055580042,24071 -226354,C=CCn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(C(F)(F)F)ccc21,0,0.34867868,7522 -226361,Cc1ccc2cc3c(NS(=O)(=O)c4cccc5nonc45)nn(CC(C)C)c3nc2c1,0,0.5443349,2505 -226366,Cc1cc(O)c2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1,0,0.47871023,3735 -226391,Cc1cccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)n1,0,0.8072579,265 -226399,CCOc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,0,0.4212259,5111 -226403,Cc1cc(OC(C)C(=O)NCCc2c[nH]c3ccccc23)c2c(C)cc(=O)oc2c1,0,0.27791238,11089 -226409,Cc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.121012546,22012 -226414,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.42227152,5086 -226419,O=C(N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1)C1CC1,0,0.12490545,21790 -226440,C=CCN1C(=O)NC(=O)/C(=C/c2c(CCN(C)C(=O)c3ccccc3)cc3c(c2OC)OCO3)C1=O,0,0.15192683,20082 -226447,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cc(C)ccc3nc21,0,0.6324409,1354 -226476,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCc1ccccn1,0,0.2724568,11401 -226477,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.4493696,4417 -226499,Cc1c(C)c2c(OCC(=O)Nc3cccnc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.23672868,13725 -226522,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC(O)c1ccccc1,0,0.27339092,11348 -226535,COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1,0,0.06295806,23993 -226548,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)c12,0,0.17945719,18052 -226606,O=C(CCCOc1cccc(Br)c1)NC1CCC(O)CC1,0,0.25238615,12622 -226628,COc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2c1,0,0.4316219,4856 -226629,CCC(C)[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1,0,0.09762059,23063 -226644,Cn1cc(C(=O)NS(=O)(=O)Nc2ccc(Br)cn2)c2ccccc21,0,0.4041466,5601 -226665,COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1)CCCS3,0,0.2828843,10786 -226676,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3,0,0.121385865,21989 -226693,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(Cl)cc2)o1,0,0.46503252,4062 -226695,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)c1CN1CCCCC1,0,0.45660996,4247 -226698,COc1cccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.1497614,20237 -226701,COc1cccc(/C=N/NC(=O)CNC(=O)/C=C\c2ccccc2)c1O,0,0.4667742,4016 -226707,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1,0,0.20051382,16436 -226711,COc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.28423867,10715 -226720,Cc1nc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)cs1,0,0.20116241,16384 -226773,COc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.2051856,16035 -226789,Cc1ccc(S(=O)(=O)N2CC3CC3C2C(=O)O)cc1,0,0.23908696,13571 -226792,COc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC,1,0.43119216,4868 -226793,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C=O)CC1,0,0.43526855,4745 -226799,C=CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,0,0.38722032,6145 -226807,COc1ccsc1C(=O)NCCN1CCOCC1,0,0.2289864,14284 -226813,Cc1onc(-c2ccccc2)c1C(=O)N(C)CCc1ccccn1,0,0.16780193,18926 -226819,O=C(Nc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,0,0.16148926,19429 -226829,CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1,0,0.20458475,16075 -226843,COc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1,0,0.2809061,10918 -226871,Cc1cc(C(=O)NNC(=O)c2cccs2)nn1C(C)(C)C,0,0.26927036,11607 -226880,Cc1cc(C)c2cc(C(=O)N3CCC(N4CCCCC4)CC3)[nH]c2c1,0,0.34633988,7617 -226903,CC1CC(C)CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C1,0,0.10371636,22833 -226907,Cc1onc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)c1Br,0,0.33884108,7918 -226912,O=C(O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.17332932,18535 -226925,CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)cc1,0,0.73759705,594 -226955,COc1cccc(NC(=O)[C@@H]2CCC(=O)N2C2OC(=O)c3ccccc32)c1,0,0.3720538,6657 -226957,CCc1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2ccccc21,0,0.27974024,10992 -226962,O=C(c1ccc(F)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.11542476,22309 -226973,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1,0,0.18673466,17512 -226993,COc1cc(OC)cc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1,0,0.15026096,20201 -226999,O=C(CCCCCBr)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1,0,0.13967867,20875 -227001,Cc1c(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.16851322,18874 -227013,COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)cs2)c(C(=O)O)cc1OC,0,0.07949383,23674 -227019,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCCC3)nn12,0,0.22765106,14395 -227054,COC(=O)c1ccsc1NC(=O)c1ccco1,0,0.16504398,19150 -227059,COc1ccc(OC)c(S(=O)(=O)NCc2cc(-c3ccccc3)no2)c1,0,0.4754638,3807 -227065,Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c(C)cccc12,0,0.47970265,3717 -227067,O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1-n1cccc1,0,0.35061857,7440 -227071,Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1,0,0.3130682,9151 -227096,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccs1)CC(C(=O)O)O2,0,0.35860097,7143 -227102,CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1,0,0.15049474,20188 -227119,CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1,0,0.7748209,396 -227126,c1ccc(NC2=NCCN2CCC2CCCC2)cc1,0,0.23291539,13984 -227131,COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCCC2)N1C(=O)OC,0,0.23505345,13840 -227136,C#C[C@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,0,0.2031454,16210 -227156,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2C)CC1,0,0.2716304,11460 -227168,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.26119122,12073 -227187,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O,0,0.23406449,13901 -227192,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1,0,0.287973,10488 -227226,COc1ccc(CN2CCCCC2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC,0,0.32907984,8359 -227243,COc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3Cl)C2)n1,0,0.37020406,6723 -227248,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc([N+](=O)[O-])cc2)no1,0,0.23676467,13719 -227251,CC(C)c1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N,0,0.48187658,3672 -227265,C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)c1ccncc1,0,0.2857793,10625 -227267,Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c1,0,0.5175511,2978 -227271,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1,0,0.4692465,3946 -227286,COc1ccc(OC)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1,0,0.34677082,7602 -227293,CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.16592477,19073 -227294,CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.2345735,13866 -227339,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.28883883,10445 -227367,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0,0.30172306,9739 -227398,O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1,0,0.24926233,12855 -227411,CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(C#N)cc2)c1,0,0.31866986,8841 -227414,Cc1ccsc1CNS(=O)(=O)c1ccc(F)cc1,0,0.23540083,13809 -227439,CC1CCC(CN2CCN=C2Nc2ccccc2)CC1,0,0.31945616,8796 -227458,C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.2184066,15057 -227460,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CC[C@]2(O)C(=O)CO,0,0.18348707,17767 -227464,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1,0,0.14067735,20821 -227470,CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1,0,0.24994434,12805 -227481,O=C(Nc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.18003069,18018 -227489,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3cccs3)cc2)c1C,0,0.4090691,5460 -227505,COCCNC(=O)C(c1cccc(OC)c1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.23913506,13567 -227546,Cc1ccc(Nc2ncccc2C(=O)O)cc1C,0,0.17806502,18165 -227552,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0,0.07528928,23773 -227575,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,0,0.32649744,8482 -227579,CC(C)CCCC(C)NC(C)C,0,0.3151142,9051 -227613,CCCCCCCC(=O)OCC(O)CO,0,0.3152281,9046 -227615,c1ccc(CNCCNCc2ccccc2)cc1,0,0.37575325,6528 -227676,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0,0.48042464,3707 -227677,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,1,0.12580268,21733 -227692,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1,0.380958,6328 -227700,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,0,0.16657528,19030 -227723,CCCC(=O)[O-],0,0.28537694,10649 -227725,C[S+](C)CC[C@H](N)C(=O)O,0,0.21446301,15345 -227757,C[C@H](N)Cc1ccccc1,0,0.27250335,11398 -227759,CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,0,0.14640379,20456 -227813,CC(CC=O)CCCC(C)(C)O,0,0.3176673,8911 -227831,CNC(C)C(O)c1ccc(O)cc1,0,0.22128794,14873 -227842,CC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,0,0.16415857,19216 -227844,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,0,0.3916384,5997 -227845,CC(C)OC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1,1,0.39252105,5970 -227853,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0,0.66188884,1084 -227869,S=C(S)N1CCNCC1,0,0.33983693,7881 -227872,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,0,0.22942607,14252 -227877,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,0,0.31063414,9266 -227945,CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1,0,0.40185064,5674 -227955,O=C1CCCN2N=C(SCC(=O)Nc3ccccc3C(F)(F)F)SC2=N1,0,0.19074342,17215 -227969,COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c(OC)c1,0,0.115211144,22318 -227970,COc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1,0,0.18875127,17354 -227973,CCc1nnc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.1283685,21588 -227977,Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.09752077,23072 -227984,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,0,0.22440946,14633 -227999,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)CC1,0,0.06562444,23958 -228012,Cc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,0,0.33678028,8013 -228017,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.19194789,17119 -228024,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,0,0.23225959,14036 -228029,COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1,0,0.33865082,7927 -228031,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1OC,0,0.31279415,9163 -228045,CCOC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1,0,0.31539887,9038 -228049,CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.36860695,6782 -228054,CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC,0,0.26638797,11765 -228090,O=c1[nH]cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1,0,0.25798455,12305 -228102,CCOc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.317199,8941 -228104,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCCC1,0,0.16753654,18949 -228106,Cc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1,0,0.25419405,12505 -228113,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1,0,0.104190834,22814 -228123,O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(C(F)(F)F)cc1,0,0.179086,18080 -228124,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.15827385,19641 -228129,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.28737417,10525 -228166,Cc1ccc(S(=O)(=O)N(Cc2cccc(F)c2)C(=O)N2CCN(C)CC2)cc1,0,0.188205,17392 -228171,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1,0,0.20180847,16327 -228187,O=C1CCc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CC3,0,0.30888435,9345 -228194,CCc1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.11335051,22407 -228219,Cc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)(=O)C3)cc1C,0,0.25601003,12409 -228226,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nn2)CC1,0,0.23312047,13964 -228244,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,0,0.12092886,22017 -228252,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.20957941,15712 -228289,CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1,0,0.194044,16934 -228294,COCCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.16377847,19250 -228295,CN(C(=O)CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1,0,0.102760494,22869 -228298,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)s1,0,0.11860528,22142 -228307,O=C(COc1ccccc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.15196377,20079 -228313,COc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1OC,0,0.22308317,14740 -228314,Cc1cc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)ccc1[N+](=O)[O-],0,0.2248353,14593 -228316,O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.15094277,20160 -228318,COc1cccc(OC)c1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.22805265,14362 -228325,Nn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccco1,0,0.18348415,17768 -228331,Cc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc21,0,0.3076153,9411 -228340,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.14501163,20549 -228341,COc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.2935673,10190 -228344,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.16365846,19254 -228350,Cc1ccccc1C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2,0,0.29212296,10283 -228358,Cc1cccc(-n2nc3c(c2NC(=O)c2cc4ccccc4o2)CS(=O)(=O)C3)c1,0,0.50599205,3209 -228389,CCOCCn1ccc2c(OCC(=O)Nc3ccc(OC)cc3OC)cccc2c1=O,0,0.19595364,16794 -228397,Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C(N)=O)c1C,0,0.3547948,7276 -228402,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,0,0.38667017,6158 -228420,COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)Nc4ccccc4OC)n3)CC2)cc1,0,0.44391212,4532 -228428,O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1cccnc1,0,0.30966887,9312 -228443,COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)c1,0,0.15165567,20099 -228453,Cc1ccc(S(=O)(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1,0,0.2610869,12080 -228454,Cc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1,0,0.1757851,18347 -228465,Cc1ccc(S(=O)(=O)N(Cc2ccccc2F)C(=O)N2CCN(C)CC2)cc1,0,0.2265361,14487 -228469,COC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1,1,0.5347275,2653 -228478,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1,0,0.5584471,2261 -228481,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cc(F)ccc1F,0,0.25265872,12597 -228487,CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)o2)cc1,0,0.31138945,9232 -228499,CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.121891655,21955 -228503,NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.2336099,13934 -228521,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.13586323,21126 -228549,CCOCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.21376607,15395 -228553,CNC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc(C)c1C,0,0.6064427,1655 -228561,Cc1sc(NC(=O)C2=COCCO2)c(C#N)c1C,0,0.52582085,2819 -228563,CCNc1nc(NCC)n2c(SCC(=O)Nc3cccc(F)c3)nnc2n1,0,0.13145489,21394 -228564,CCNc1nc(NCC)n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc2n1,0,0.13203005,21362 -228570,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2n1,0,0.14001456,20859 -228588,COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccccc3OC)cs2)c1,0,0.3068336,9449 -228590,Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O,1,0.18273984,17821 -228592,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccccn1,0,0.22112335,14887 -228629,CCc1cc(=O)[nH]c(SCC(=O)Nc2cc(C)on2)n1,0,0.08912528,23373 -228656,O=c1[nH]cc(S(=O)(=O)N2CCOCC2)c(=O)[nH]1,0,0.1766256,18294 -228661,NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.1068274,22699 -228665,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.13710475,21051 -228669,Cc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.09299046,23241 -228680,Cc1ccc(N2CC(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1C,0,0.40343818,5627 -228699,COc1ccc(N2CC(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)CC2=O)cc1,0,0.3648169,6910 -228701,Cc1sc(NC(=O)c2ccc3ncsc3c2)c(C(N)=O)c1C,0,0.6289194,1390 -228712,Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1,0,0.63431126,1339 -228713,O=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,1,0.6700051,1019 -228727,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1,0,0.12793548,21607 -228730,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccncc1,0,0.15916815,19593 -228731,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)c1,0,0.17808957,18161 -228745,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccco2)nn1,0,0.1633532,19272 -228772,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCN(C(=O)OC)C2,0,0.42746064,4954 -228788,Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.13872875,20933 -228791,C=CCn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.22931646,14266 -228801,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)cc1F,0,0.20011356,16471 -228808,O=C(c1cccc(Cl)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.16037801,19499 -228809,COc1ccc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)sc2c1,0,0.49018937,3510 -228827,O=C(c1cccs1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.5554956,2312 -228852,CCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1C,0,0.15263174,20039 -228853,CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.13443653,21222 -228867,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(F)cc1,0,0.07278598,23836 -228877,Cc1c(S(=O)(=O)N2CC(C)CC(C)C2)c(=O)n(C)c(=O)n1C,0,0.16579948,19083 -228887,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1,0,0.22063008,14916 -228909,COCCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.15803665,19665 -228942,COc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.5054173,3222 -228951,Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nncc1=O,0,0.18282023,17817 -228959,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.1683742,18882 -228961,CC(NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1,0,0.09624331,23117 -228968,CC(C)CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.20665489,15919 -228969,O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.26831803,11652 -228974,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccc(F)cc1,0,0.19198827,17118 -228991,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccccc1F,0,0.23859558,13608 -228994,Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cc(C)on3)[nH]c2=O)cc1,0,0.15178533,20093 -228999,Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccco1,0,0.044142444,24137 -229002,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)NCC1CCCO1,0,0.21145718,15563 -229004,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)cc1,0,0.12522863,21769 -229013,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCCCC2)c1,0,0.4734142,3846 -229015,COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.6566906,1131 -229026,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CCCCCC2)cc1,0,0.44581392,4495 -229037,CC(C)c1ccc(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,0,0.3080897,9387 -229039,Cc1ccccc1OCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.22384013,14687 -229040,O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21,0,0.28072944,10926 -229055,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1,0,0.21928963,15003 -229059,CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.34160072,7811 -229061,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCN(C(=O)c2ccco2)CC1,0,0.086448565,23454 -229074,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccco3)CC2)cc1,0,0.09566559,23143 -229080,COC(CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1)OC,0,0.15009442,20214 -229081,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.29745,9987 -229119,COc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.38877904,6091 -229124,Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1,0,0.15418398,19925 -229131,COCCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c([nH]c3ccccc32)c1=O,0,0.17473619,18433 -229133,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)no1,0,0.13620366,21107 -229159,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4ccnc4)cc3)nn2)cc1,0,0.10918007,22603 -229185,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C(C)Oc3ccccc3)CC2)cc1,0,0.13811034,20976 -229198,O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccccc1,0,0.123097494,21893 -229209,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1,0,0.23869407,13599 -229235,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2,0,0.24090669,13458 -229251,O=C(CSc1nccn1Cc1ccco1)Nc1ccc(F)cc1,0,0.15489028,19881 -229256,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1)NCC1CCCO1,0,0.09994697,22986 -229261,CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.1416936,20769 -229262,COc1ccc(CNS(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.1759692,18335 -229264,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2,0,0.15172498,20096 -229266,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccc1F,0,0.10337211,22844 -229271,CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.1499681,20223 -229274,Cc1cccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)c1,0,0.3031338,9650 -229300,COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1,0,0.1588634,19612 -229307,COc1ccc(N2CC(NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)cc1OC,0,0.34645018,7609 -229318,O=C(CSc1nc(=O)n2ccccc2n1)Nc1ccc2c(c1)OCO2,0,0.1826909,17827 -229325,O=C(NCCc1nnc2ccc(NCCCN3CCOCC3)nn12)c1ccccc1,0,0.12272329,21911 -229343,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F,0,0.13780786,20996 -229345,Cc1cc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)no1,0,0.19995037,16490 -229354,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2,0,0.24201989,13374 -229378,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.12585817,21725 -229380,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccccc2)cc1,0,0.19304208,17030 -229390,O=C(NCCS(=O)(=O)N1CCCCCC1)c1ccc(F)cc1,0,0.13487956,21197 -229408,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1F,0,0.37262088,6634 -229426,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.36343986,6955 -229440,O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C(=O)c1c[nH]c2ccccc12,0,0.41784877,5202 -229456,O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1,0,0.09547279,23157 -229468,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc(C)cs3)nc1=O)CCC2,0,0.17273374,18572 -229474,Cc1csc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)n1,0,0.15676023,19747 -229483,CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1OCC,0,0.14737065,20399 -229488,COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1,0,0.30394518,9611 -229527,O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cccc(F)c1,0,0.42023855,5144 -229535,CC(C)CN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1,0,0.10509098,22773 -229540,O=C(NC1CCS(=O)(=O)C1)c1ccc2c(c1)OCO2,0,0.20355074,16172 -229560,CC(=O)c1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.4032506,5633 -229566,Cc1nc2cc(NC(=O)CS(=O)(=O)c3ccccc3)ccc2s1,0,0.22425771,14647 -229620,CCn1c(SCC(=O)N2CCCCCC2)nc2c(c1=O)SCC2,0,0.08022835,23648 -229636,CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1,0,0.12561686,21751 -229642,CN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.19342272,16994 -229646,CN(C(=O)C1CC1)C1CCS(=O)(=O)C1,0,0.19325277,17010 -229658,CC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccccc2)nc1-c1ccccc1,0,0.49270952,3467 -229659,CNC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.24391961,13233 -229692,O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccccc1,0,0.17986114,18027 -229699,Cc1cccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)n1,0,0.25629833,12390 -229700,CC1CCCCC1NS(=O)(=O)CCNC(=O)c1ccccc1,0,0.17804368,18167 -229721,CC(NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1,0,0.34162036,7809 -229724,COc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,0,0.26484638,11850 -229754,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCC(C)C2,0,0.34577549,7643 -229774,Cc1ccn2c(=O)nc(SCC(=O)N3CCCc4ccccc43)nc2c1,0,0.25267664,12595 -229789,Cc1nc2ccccn2c(=O)c1NC(=O)c1cccs1,0,0.35570607,7240 -229794,Cc1ccc(C)c(-c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)o2)c1,0,0.41766444,5208 -229814,COc1cccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)c1,0,0.18197757,17885 -229820,COc1cccc(C(=O)NCCS(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.18044215,17984 -229824,O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccccc1,0,0.19742003,16677 -229833,Cc1cc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)no1,0,0.1938571,16953 -229843,CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1,0,0.19135773,17178 -229844,COc1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1,0,0.35573438,7239 -229852,COC(=O)c1ccccc1N(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.38477036,6213 -229854,CC(C)CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.67204696,1005 -229855,Cc1ccc(C(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)cc1,0,0.24653582,13049 -229857,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21,0,0.35372642,7319 -229861,Cc1cccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1,0,0.23994786,13517 -229867,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCC1CCCO1,0,0.15240836,20052 -229868,CC(C)c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.09661009,23101 -229880,Cc1ccc2nc(SCC(=O)Nc3ccccc3F)nc(=O)n2c1,0,0.22186407,14829 -229893,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.10299577,22858 -229899,CC(=O)Nc1ccc(S(=O)(=O)NCc2nnnn2-c2ccc(Cl)cc2)cc1,0,0.38495973,6207 -229902,COc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.22691952,14453 -229927,COc1cccc(CCNS(=O)(=O)CCNC(=O)c2cccc(OC)c2)c1,0,0.20905605,15749 -229936,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1Cl,0,0.1396489,20877 -229939,O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1ccc(F)cc1F,0,0.22188285,14827 -229948,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.40769616,5490 -229949,COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.25958708,12172 -229956,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.40288782,5646 -229964,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1,0,0.35208488,7387 -229976,O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.39210272,5985 -229982,Cc1ccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc2c1,0,0.25768018,12319 -229984,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1Cl,0,0.20326723,16199 -229988,Cc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)nc(=O)n2c1,0,0.2688038,11622 -229991,Cc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C)c1,0,0.14893195,20305 -229993,Cc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3)nc(=O)n2c1,0,0.3164154,8983 -230036,COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.1678157,18925 -230039,COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1,0,0.17465968,18437 -230043,NC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14923751,20279 -230046,CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1,0,0.17167269,18645 -230059,O=C1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)cc3c2N1CC3,0,0.29185748,10294 -230065,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2C)CC3)cc1,0,0.26145798,12062 -230068,O=C1CCc2cc(NS(=O)(=O)c3ccc(Br)cc3)cc3c2N1CC3,0,0.34106582,7828 -230069,O=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CC3,0,0.22066534,14915 -230071,COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.28727594,10531 -230076,Cc1cc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)no1,0,0.23594597,13769 -230077,COc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1OC,0,0.21558826,15246 -230083,CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O,0,0.33564022,8065 -230104,C=CCC(C#N)(c1ccc(OC)c(OC)c1)c1cnccn1,0,0.14124013,20794 -230122,COc1ccc(C)cc1Cn1nnc2ccccc21,0,0.29301503,10224 -230123,Cc1cccc(C(C)n2nnc3ccccc32)c1O,0,0.42431056,5030 -230128,CCOC(=O)C1C(O)=CC(=O)CC1c1ccccc1,0,0.27298513,11370 -230153,Cn1nc(-c2ccccc2)nc1-c1ccccc1,0,0.20669954,15918 -230157,O=C(N/C=C/c1ccccc1)c1ccccc1,0,0.6312105,1363 -230158,O=C(O)COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O,0,0.3279975,8409 -230196,O=C(Cc1ccccn1)c1ccc(F)cc1,0,0.27676287,11156 -230231,COc1ccc(CN(C(=O)c2ccc(C)cc2)c2cccc(N)c2)cc1,0,0.52062494,2914 -230243,C/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1,0,0.7580294,473 -230244,CC(NC(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2,0,0.29905638,9893 -230252,CC(=O)Nc1cccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.26905462,11615 -230275,COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.34237337,7780 -230276,COc1ccc(CCC(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1,0,0.20298216,16228 -230282,O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.25461712,12483 -230296,Cc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1,0,0.3763387,6503 -230298,O=C1CCc2cc(S(=O)(=O)NCCc3ccccc3)cc3c2N1CC3,0,0.29285887,10234 -230314,N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1ccccc1Cl,0,0.5451562,2491 -230323,COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccco3)nn2c1=O,0,0.6448468,1237 -230330,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.09630829,23115 -230332,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccc(F)cc1,0,0.15227887,20062 -230334,Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c(C)c1,0,0.19131047,17184 -230339,Cc1c(S(=O)(=O)N2CCCC(C)C2)c(=O)n(C)c(=O)n1C,0,0.13476539,21201 -230356,O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.10191204,22908 -230360,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)C1,0,0.1977064,16653 -230389,CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1,0,0.4214152,5105 -230413,CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(c1cccs1)N1CCOCC1,0,0.108148426,22647 -230437,COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.1748151,18427 -230440,O=C(COc1ccc(Br)cc1Br)NC1CCS(=O)(=O)C1,0,0.2255183,14548 -230451,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.19322568,17013 -230474,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.23263098,14007 -230479,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.16432641,19204 -230493,CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)SCC2,0,0.1338952,21260 -230497,COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1,0,0.3232665,8625 -230507,COc1ccc(OC)c(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.49136236,3488 -230519,CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCCc4c[nH]c5ccccc45)cc1c32,0,0.27601686,11196 -230529,Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1,0,0.096160196,23121 -230533,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NC1CCCC1,0,0.08077551,23631 -230535,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1cccc(F)c1,0,0.21491115,15311 -230551,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1,0,0.2074812,15852 -230559,Nc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.083105095,23573 -230560,Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cccc1[N+](=O)[O-],0,0.10928598,22593 -230569,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccco3)o2)cc1,0,0.1508392,20165 -230597,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1,0,0.4888978,3528 -230598,Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1C,0,0.4228066,5074 -230599,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1,0,0.72711134,651 -230617,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,0,0.22528718,14560 -230627,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.44470748,4511 -230642,COc1ccc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc1OC,0,0.46697697,4010 -230647,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1,0,0.1515845,20106 -230648,CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1,0,0.21920758,15010 -230649,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1F,0,0.20330688,16195 -230680,O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2,0,0.17313933,18544 -230689,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)c(F)c1,0,0.09699709,23089 -230695,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1F,0,0.14103314,20806 -230724,O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F,1,0.35216722,7384 -230726,CC(C)NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.5485463,2443 -230729,COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NC(C)c3ccccc3)cs2)c1,0,0.38470882,6214 -230730,CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3F)c2O1,0,0.25362214,12537 -230740,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.0977068,23059 -230751,O=C(COc1coc(CN2CCCc3ccccc32)cc1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.2263983,14500 -230767,Cc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.16500805,19152 -230781,COc1cccc(NC(=O)COc2cccc3c2CCNC3=O)c1,0,0.2859474,10609 -230789,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2,0,0.2905439,10359 -230790,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2,0,0.22365998,14704 -230791,O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O,0,0.31906256,8823 -230810,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.19261675,17063 -230835,Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.97886366,1 -230845,Cc1ccc(C(O)C(=O)c2ccco2)cc1,0,0.25251776,12612 -230848,Cc1ccc(S(=O)(=O)N(C)c2ccc3c(ncn3C)c2[N+](=O)[O-])cc1,0,0.6558199,1146 -230857,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1,0,0.21649912,15180 -230867,O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1,0,0.19115652,17190 -230871,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2cccs2)o1,0,0.4216877,5097 -230903,COc1ccc(-c2cc(-c3ccccc3)no2)cc1,0,0.4916338,3483 -230937,O=C1C=C(NC2CCCCC2)CCC1,0,0.29293972,10230 -230945,COc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1,0,0.2519637,12652 -230952,COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1,0,0.20791711,15825 -230956,COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1,0,0.094966404,23176 -230966,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1c(F)cccc1F,0,0.13010938,21463 -230969,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1,0,0.23169965,14086 -230972,Cc1ccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)cc1Cl,0,0.5213133,2905 -230978,COc1ccc(CCNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.66108334,1093 -231008,Cc1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c(C)c1,0,0.14259152,20720 -231012,NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1,0,0.056517363,24062 -231014,Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1,0,0.11148196,22508 -231018,Cc1csc2nc(O)c(C(=O)NCCN3CCOCC3)c(=O)n12,0,0.19387901,16951 -231045,COc1ccc(CCC(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1,0,0.53028184,2737 -231052,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.39924687,5756 -231055,COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.27821288,11069 -231075,O=C1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)Oc2ccccc21,0,0.37290835,6620 -231080,CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.29021856,10371 -231086,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCOCC1,0,0.121795125,21960 -231095,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1C,1,0.2525447,12608 -231096,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC1CCCCC1,0,0.13394845,21254 -231111,O=C(CCc1ccccc1)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.24481158,13168 -231114,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1c(F)cccc1F,0,0.41669166,5235 -231115,COc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.34153455,7813 -231142,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1,0,0.18133113,17924 -231153,CC(C)CN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.24566483,13110 -231170,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)CCC2=O)c1,0,0.23447013,13872 -231181,O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1,0,0.19826397,16610 -231205,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.38760492,6129 -231207,COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.33754605,7972 -231214,CCOc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,0,0.31553215,9030 -231218,COc1ccc(OC)c(NC(=O)CSc2nncc(=O)n2N)c1,0,0.1287261,21555 -231221,CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.20238751,16273 -231223,CCc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.14424458,20597 -231224,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCC2)cc1,0,0.17387506,18488 -231235,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1OC,0,0.6237452,1455 -231244,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2,0,0.41128007,5384 -231255,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2)cs1,0,0.39165097,5996 -231258,O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1nccs1,0,0.28129393,10891 -231283,COc1ccccc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2,0,0.23217086,14043 -231325,CCc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.61392343,1563 -231335,O=C(CSc1nccn1Cc1ccccc1)NC1CCCC1,0,0.22666559,14475 -231336,CC(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.122296505,21941 -231340,CCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1,0,0.1547186,19889 -231342,COc1ccc(C(=O)NCCS(=O)(=O)NCc2cccs2)cc1,0,0.16102259,19454 -231345,COc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12,0,0.3877727,6122 -231360,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.22852755,14324 -231364,COc1cccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,0,0.1564464,19771 -231368,CCN(Cc1ccccc1)S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.20270382,16244 -231370,Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)no1,0,0.19838582,16599 -231371,COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)Nc4ccccc4)co3)CC2)cc1,0,0.28196722,10843 -231373,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(Cl)cc1,0,0.29547614,10087 -231377,CC(SC1=NCCN1S(=O)(=O)c1ccccc1)c1ccccc1,0,0.3113346,9234 -231390,CC(C)Cc1nc(SCC(=O)N2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.10255415,22878 -231399,O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.08658128,23448 -231402,O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(F)c1,1,0.10591631,22736 -231403,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)cc1,1,0.14277454,20703 -231413,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)OCO2,0,0.15059479,20182 -231442,COc1cccc2sc(=NC(=O)CS(=O)(=O)c3ccc(F)cc3)n(C)c12,0,0.40384284,5611 -231443,Cn1c(SCC(=O)c2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.24756362,12984 -231444,CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C#N)C1,0,0.62878364,1394 -231448,O=C1CCc2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc3c2N1CC3,0,0.33870754,7924 -231476,CCC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.09880477,23018 -231485,Cc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.29903683,9895 -231502,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)cc1,0,0.45982864,4178 -231507,CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)s1,0,0.42042986,5136 -231508,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccccc1,0,0.108210735,22643 -231514,O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.11930248,22107 -231516,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1,0,0.2853555,10654 -231519,O=C(COc1ccccc1)Nc1nnc(-c2ccccc2Cl)o1,0,0.21958087,14987 -231531,COc1ccc(N2CC(NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1OC,0,0.1448137,20562 -231536,O=C(NCCc1nnc2ccc(N3CCCCCC3)nn12)c1ccccc1F,0,0.17689548,18273 -231546,O=C(NCC1CCCO1)C(=O)NCC1CCCN1S(=O)(=O)c1ccccc1,0,0.57152796,2070 -231574,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cccc(F)c1,0,0.5484904,2444 -231579,COCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,1,0.6900138,875 -231586,Cc1ccc(CNS(=O)(=O)CCNC(=O)c2ccccc2)cc1,0,0.18778038,17417 -231594,O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.16766767,18935 -231602,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccc(F)cc1,0,0.13777666,20999 -231606,O=C(O)CC1c2ccccc2C=Cc2ccccc21,0,0.14619537,20476 -231612,Cc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2cc1C,0,0.27971864,10995 -231614,Cc1cc(C)nc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.122957595,21900 -231636,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.50858545,3158 -231670,Cc1ccnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.17596205,18336 -231679,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21,0,0.35964835,7116 -231687,COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)n2)cc1OC,0,0.43313497,4803 -231725,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCC(O)CC2)c1,0,0.1724756,18591 -231736,O=C(COC(=O)c1cccc(O)c1)Nc1nnc(-c2ccccc2)o1,0,0.14624745,20469 -231759,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.32458884,8565 -231762,O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.25875208,12238 -231769,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=COCCO2)cc1,0,0.11915081,22117 -231770,CCN(CC(=O)NC(=O)Nc1ccccc1F)Cc1ccccc1,0,0.12853505,21570 -231785,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1,0,0.21458235,15334 -231788,NC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.14621969,20473 -231789,COCCN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11465794,22348 -231794,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-],0,0.19207932,17105 -231803,CCOc1ccc(OCCC(=O)NNC(=O)c2ccccc2Cl)cc1,0,0.196984,16716 -231808,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.070780456,23878 -231810,O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.20145568,16362 -231835,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccccc1,0,0.20725721,15870 -231842,Nn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1C1CC1,0,0.15780832,19679 -231852,CN1CCC[C@H]1c1cccnc1,0,0.22273341,14775 -231861,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0,0.25931594,12199 -231875,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)noc2C)cc1OCC,0,0.1839163,17731 -231878,CCOc1ccc(CCNC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OCC,0,0.23329873,13955 -231902,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.15313393,19995 -231913,Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.2608108,12092 -231936,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.24969044,12820 -231965,CC(OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1C,0,0.094019175,23208 -231967,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)cc2C1=O,0,0.28160062,10871 -231984,CCOC(=O)C1=C(COC(=O)c2c(OC)cccc2OC)NC(=O)NC1C,0,0.20081356,16407 -231988,Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1,0,0.23061764,14158 -231989,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.3096206,9315 -231990,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1=O,0,0.16335647,19270 -231993,CCCCCN(C(=O)CCC(=O)OC(C)C(=O)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1178383,22185 -231999,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.28090647,10917 -232003,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1ccc(OC(F)F)cc1)C2=O,0,0.17480233,18429 -232005,Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.10620609,22721 -232015,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1,0,0.18836994,17382 -232029,COc1cc(C(=O)NNC(=O)COc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1,0,0.080187365,23651 -232041,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O,0,0.11214721,22474 -232047,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.23179781,14079 -232049,CSCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCCC(C(N)=O)C1,0,0.07606221,23750 -232061,CCN(C(=O)COC(=O)Cn1c(C)csc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.114707485,22342 -232085,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1,0,0.108115844,22649 -232098,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(COc2ccccc2)cc1,0,0.23761107,13673 -232115,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1,0,0.26024732,12129 -232119,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1c(Cl)cccc1C(F)(F)F,0,0.17811446,18158 -232130,Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2c(F)cccc2Cl)c1,0,0.111572534,22504 -232131,CCCCn1c(N)c(N(CC)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.22979967,14220 -232132,CC(C)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11032626,22555 -232138,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)cc1,0,0.34461448,7696 -232139,CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)CCCCC1,0,0.43430972,4767 -232149,Cn1c(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2995653,9868 -232157,CC1CC(C)CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.13660201,21086 -232159,CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1,0,0.09219442,23271 -232162,COc1cccc(/C=C/C(=O)NNC(=O)c2ccncc2)c1,0,0.3874862,6134 -232168,COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O,0,0.31375673,9109 -232175,CCCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1181644,22170 -232177,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.20985328,15689 -232202,CC(=O)Nc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1,0,0.1760568,18329 -232204,CC(OC(=O)CC1CCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17363,18503 -232233,CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1CC,0,0.19286515,17040 -232256,Cc1cnc(C(=O)OCC(=O)c2ccccc2)cn1,0,0.17015803,18743 -232259,COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1,0,0.2088449,15766 -232269,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)NC2CCCCC2)cc1,0,0.1465532,20445 -232281,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.16274574,19325 -232317,CN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.34032246,7861 -232320,Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1,0,0.106879115,22694 -232321,CC(NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(N)(=O)=O)cc1,0,0.21077447,15613 -232353,Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.2094825,15721 -232354,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.15952538,19569 -232365,Cc1cc(C)c(C)c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1C,0,0.13715503,21046 -232399,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2C)cc1,0,0.23037063,14179 -232405,Cc1ccsc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.18367034,17750 -232406,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.047513604,24122 -232417,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccco1,0,0.3183858,8866 -232426,COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1OCC(=O)N1CCOCC1,0,0.097568884,23066 -232437,CC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.23253915,14015 -232441,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.3037883,9618 -232446,CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.09509139,23173 -232450,COc1ccc(N2CCN(C(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)cc1,0,0.18896572,17344 -232456,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O,0,0.2576791,12320 -232463,O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.1852642,17626 -232494,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.20673299,15915 -232496,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CC=C(c2ccccc2)CC1,0,0.38762522,6126 -232497,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1,0,0.19884996,16565 -232503,Cc1sc2nc(CSC(C)C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c2c1C,0,0.21145983,15562 -232558,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.08371407,23544 -232567,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccccc1,0,0.106536716,22709 -232572,CCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.05050227,24107 -232605,Cc1ccc(SCC(=O)OC(C)C(=O)NCc2ccccc2)cc1,0,0.17515697,18396 -232620,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.24578008,13105 -232622,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.21797138,15083 -232623,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1,0,0.20177643,16332 -232625,N#CCCN(C(=O)COC(=O)C1=COCCO1)c1ccc(F)cc1,0,0.09302358,23239 -232627,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccnc1Cl,0,0.23897457,13583 -232642,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1,0,0.17692266,18270 -232645,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc(F)c(F)c1,0,0.28945795,10414 -232646,C/C(=N\OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2,0,0.2022773,16280 -232651,CCCc1cc(=O)[nH]c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.043720465,24139 -232669,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.17798264,18176 -232671,O=C1CN(C(=O)COc2c(Cl)cccc2Cl)c2ccccc2N1,0,0.30159327,9749 -232686,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.21651047,15179 -232715,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1,0,0.2343235,13888 -232721,O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.17357077,18511 -232725,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)c(=O)[nH]c1=O,0,0.07826038,23696 -232733,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.18587552,17570 -232740,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CC2)c1,0,0.21568285,15241 -232750,C=CCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.14780545,20379 -232762,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)OCCO2,0,0.21863823,15048 -232778,CCOc1ccc(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.0804683,23644 -232781,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1,0,0.2347945,13855 -232789,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)no1,0,0.09590326,23136 -232799,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.25927606,12204 -232801,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(C)cc1,0,0.18052179,17979 -232817,O=C(COC(=O)c1ccccc1OC(F)F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18754983,17437 -232825,COC(=O)CCCNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.17364176,18501 -232854,CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1=O,0,0.19109115,17193 -232860,CCc1noc(C)c1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.3956533,5858 -232868,N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2,0,0.34880552,7516 -232884,CCCOc1ccc(C(=O)NNC(=O)CCNC(=O)c2ccco2)cc1OC,0,0.097184755,23084 -232887,COc1ccc(CNC(=O)COC(=O)CCOc2ccc(C)cc2)cc1,0,0.15473193,19887 -232890,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1Cl,0,0.24117859,13431 -232903,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.110172905,22558 -232920,CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1,0,0.47901684,3731 -232954,Nc1nnc(SCC(=O)NC2CCCCCC2)s1,0,0.08343078,23555 -232973,O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.29359043,10188 -232977,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccn1,0,0.16749094,18953 -232982,Cc1sc(NC(=O)C2=COCCO2)nc1-c1ccc(Cl)cc1,0,0.58032787,1959 -232983,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.37218475,6652 -232994,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(OC(F)F)c2)CC1,0,0.35264033,7361 -232995,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC1,0,0.25195935,12655 -233006,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O,0,0.082479335,23590 -233020,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1ccccc1,0,0.20631614,15951 -233023,COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NC(=O)NC1CCCCC1,0,0.092600994,23256 -233035,COc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)COc2ccccc2)cc1,0,0.16640747,19045 -233036,Cc1ccccc1OCCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.22639817,14501 -233041,CC1CCCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1,0,0.088330925,23401 -233049,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(Cl)cc1Cl,0,0.3730498,6614 -233069,Cc1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)s1,0,0.09073106,23323 -233074,CCCCCN(C(=O)CCC(=O)OCc1ccccc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09984841,22989 -233078,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1,0,0.21169472,15543 -233080,COc1ccccc1C(=O)NC(=O)CSc1nncn1C(C)C,0,0.16289063,19313 -233098,CSc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.18467963,17674 -233129,O=C(COc1cc(Cl)ccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.3128805,9159 -233132,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.24718219,13016 -233139,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cccs3)c2)cc1,0,0.18578045,17581 -233148,COc1cc(SC)ccc1C(=O)NNC(=O)c1cc(C)oc1C,0,0.43437985,4764 -233150,O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1,0,0.28778246,10504 -233165,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.17126998,18673 -233179,CCCc1cc(=O)[nH]c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0,0.085830554,23480 -233196,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.22327928,14728 -233207,CN(C(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23456833,13867 -233229,Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)s1,0,0.108027,22654 -233239,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CC1,0,0.17940946,18056 -233253,COc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1,0,0.22317149,14737 -233256,COc1ccc(C(CNC(=O)c2sccc2C)N2CCOCC2)cc1,0,0.27986473,10984 -233259,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13468084,21212 -233267,Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1C,0,0.2683075,11654 -233268,COCCN(C(=O)COC(=O)CCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14052738,20836 -233274,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCC2)cc1,0,0.13624108,21103 -233276,Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1S(=O)(=O)N1CCCCC1,0,0.14790754,20370 -233277,O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1732723,18537 -233292,COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2141719,15365 -233294,Cc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1,0,0.2725863,11393 -233295,COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1,0,0.3893534,6068 -233327,O=C(Cc1ccsc1)NNC(=O)c1ccc(F)cc1,0,0.16205707,19375 -233346,CN(C)C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccccc1,0,0.21181577,15530 -233347,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC,0,0.17658463,18296 -233350,Cc1cccc(C(=O)NCC(=O)OCCOc2ccccc2Cl)c1,0,0.13968812,20874 -233369,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCn1c(=O)oc2ccccc21,0,0.14046593,20839 -233403,Cc1ccnc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.24933892,12847 -233414,CC(CC(=O)NNC(=O)c1ccncc1)c1ccccc1,0,0.22746995,14405 -233415,CCOc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(C(C)C)cc2)cc1,0,0.23060192,14162 -233433,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccs1,0,0.094774,23182 -233441,O=C(COC(=O)c1ccccc1F)NNC(=O)c1ccccc1,0,0.18212041,17872 -233443,O=C(CNC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11080189,22534 -233445,CCCCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16155298,19417 -233449,Cc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1,0,0.12161449,21974 -233450,CC(OC(=O)CC1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17363,18504 -233465,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC(=O)N(Cc2ccccc2)C1,0,0.12741067,21643 -233470,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1,0,0.22669253,14468 -233480,COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2-c2nc3ccccc3s2)c1,0,0.44402823,4529 -233511,Cc1ccccc1CN(C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.12098751,22014 -233523,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.16412267,19221 -233525,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1,0,0.28291738,10784 -233538,COc1ccc(CC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.07938023,23677 -233541,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.10120125,22934 -233542,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)nc2)cc1OCC,0,0.18035933,17994 -233552,CCCCn1c(N)c(N(CCOC)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.10535293,22761 -233565,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.35531032,7260 -233568,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.091773115,23286 -233584,Cc1ccsc1C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1,0,0.20655994,15925 -233586,Cc1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.14986928,20230 -233589,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(C)cc2)CC1,0,0.41736668,5214 -233603,CCOc1ccc(C(=O)C(C)OC(=O)Cn2c(C)csc2=O)cc1,0,0.24643159,13062 -233607,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cc(C)c(Cl)cc2C(C)C)c(=O)[nH]c1=O,0,0.11425981,22371 -233610,CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])NC(=O)NC1C,0,0.2856654,10628 -233616,Nc1c(Cl)cc(C2=NCCn3nc4ccccc4c32)cc1Cl,0,0.6324441,1353 -233636,COc1ccc(-c2cc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c3ccccc3n2)cc1OC,0,0.5892607,1851 -233640,COc1ccc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1,1,0.16369286,19252 -233645,CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)C1,0,0.1674852,18955 -233650,COc1cccc(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.08760318,23422 -233653,COc1ccccc1C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O,0,0.15508026,19868 -233657,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CC(NC(C)=O)c1ccccc1,0,0.1726973,18574 -233672,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.3462377,7624 -233697,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)C1=COCCO1,0,0.20845167,15786 -233701,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1OC,0,0.5059935,3208 -233704,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.12239519,21931 -233707,O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(CO)cc1,0,0.23625585,13753 -233719,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O,0,0.10651398,22710 -233724,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(Cl)cc4)CC3)c2c1C,0,0.21238655,15493 -233729,COc1ccc(CC(=O)Oc2ccccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.20159802,16346 -233734,C=CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1,0,0.11568782,22296 -233767,Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.2736978,11331 -233778,NS(=O)(=O)c1ccc(CCNC(=O)C2=COCCO2)cc1,0,0.2071449,15881 -233779,Cc1ccc(Cl)c(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.23797049,13651 -233804,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(C)CC2)cc1,0,0.50602746,3205 -233812,CC1CCC(NC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,0,0.23995231,13515 -233815,O=C(CNC(=O)c1ccccc1F)OCCCOC(=O)CNC(=O)c1ccccc1F,0,0.16654328,19032 -233816,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,0,0.2980971,9954 -233831,N#Cc1ccc(CSc2nnc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)s2)cc1,0,0.39204797,5987 -233832,Cc1cc(C)n2nc(C(=O)OCC(=O)N3CC(C)CC(C)C3)nc2n1,0,0.06822484,23921 -233849,O=C(COC(=O)c1ccc(O)cc1O)N=c1sccn1Cc1ccccc1Cl,0,0.27628914,11184 -233867,CCc1noc(C)c1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1,0,0.4380101,4671 -233870,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18210897,17873 -233871,CCCCn1c(N)c(N(CCOC)C(=O)COc2c(C)cccc2C)c(=O)[nH]c1=O,0,0.08532318,23492 -233875,CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O,0,0.21931809,15001 -233879,COc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)c(OC)c1,0,0.47789612,3758 -233887,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.07367519,23811 -233901,CC1CC1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15078427,20167 -233909,COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.18687898,17489 -233910,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1,0,0.18731058,17458 -233911,CCC(C)N(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCS(=O)(=O)C1,0,0.07906974,23680 -233914,Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(-c3nnco3)cc2)cc1,0,0.28440505,10709 -233917,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1[N+](=O)[O-],0,0.6424238,1266 -233922,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(F)c(F)c1,0,0.16481839,19165 -233938,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)cc4)CC3)c2c1C,0,0.45061064,4386 -233955,O=C(Nc1ccc(Br)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.38296458,6272 -233958,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.14740403,20397 -233963,Cc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1,0,0.56082046,2231 -233980,Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C,0,0.24493122,13158 -233988,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(Br)cc1,0,0.4603432,4163 -233992,Cc1ccc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1,0,0.5666487,2147 -234008,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1,0,0.15351486,19967 -234045,C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.08932353,23366 -234046,Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(Cl)c1,0,0.17412949,18470 -234049,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.15930834,19580 -234050,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccn3)cc2)cc1,0,0.5316017,2716 -234066,CCCCCN(C(=O)CCC(=O)OCCOc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.17002933,18751 -234084,Cc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(C)c1,0,0.12457551,21807 -234087,CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)N(C)C)c1C,0,0.23971057,13532 -234090,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O1,0,0.21926638,15004 -234092,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.13868393,20936 -234110,Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1,0,0.15967463,19561 -234111,COc1ccc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.16992071,18760 -234124,COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.24222298,13356 -234146,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23435192,13885 -234147,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1CCCCC1C,0,0.07542743,23768 -234182,CCOc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.2825175,10812 -234190,CC(OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)NC1CCCCC1C,0,0.190776,17214 -234194,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O,0,0.2802849,10954 -234212,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCCC1,0,0.10854014,22628 -234221,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccccc3F)oc(C)c12,0,0.14050145,20838 -234222,CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.2505283,12759 -234229,CCOc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)cc1OCC,0,0.30660692,9462 -234231,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(OC(F)F)c1,0,0.13945249,20891 -234239,COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.26642543,11762 -234240,COc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1,0,0.21305297,15449 -234247,CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C,0,0.28353328,10749 -234254,CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.07184434,23854 -234263,Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSCc1c(C)noc1C,0,0.16606495,19065 -234276,O=C(c1cc(Br)c(Br)s1)N1CCOCC1,0,0.14274724,20706 -234284,Cc1ccccc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16764519,18938 -234286,CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2,0,0.38215166,6297 -234290,CCOc1ccccc1C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.17893335,18091 -234311,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17715481,18252 -234328,CC(OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(C(N)=O)cc1,0,0.2634759,11952 -234335,CCCN(C(=O)COC(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14479806,20564 -234340,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC1CCCCC1,0,0.09355439,23222 -234349,CC(Oc1ccccc1F)C(=O)NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.07118988,23867 -234371,COc1ccc(NC(=O)CCOc2ccccc2C)cc1S(=O)(=O)N1CCCCC1,0,0.18310097,17801 -234375,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)CS2,0,0.03981855,24146 -234376,COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1,0,0.1661555,19058 -234402,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1,0,0.28375953,10736 -234406,Cc1c(NC(=O)C(C)OC(=O)CCc2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.18844827,17375 -234419,CCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)C1,0,0.12654647,21693 -234437,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2O)CC1,0,0.16091931,19463 -234440,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1,0,0.1264308,21699 -234459,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccccc1,0,0.23410025,13900 -234463,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N(C)C)c2)cc1,0,0.19713436,16708 -234467,Cc1ccc(C)c(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c1,0,0.37908074,6396 -234471,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.17912637,18075 -234494,CCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC,0,0.25124872,12705 -234519,CCC(C)N(C(=O)COC(=O)COc1c(C)cc(C)cc1C)C1CCS(=O)(=O)C1,0,0.1548436,19883 -234530,COc1cccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.19666576,16736 -234546,C=C/C(C)=C/C[C@H]1C(=C)CCC2[C@](C)(C(=O)O)CCC[C@@]21C,0,0.31963864,8787 -234553,COc1ccc2oc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1,0,0.21505824,15298 -234576,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)cc1,0,0.14622574,20472 -234581,COc1ccc(OC)c(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1,0,0.1126633,22443 -234590,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1,0,0.17193829,18626 -234591,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1csc(N2CCOCC2)n1,0,0.24736634,13004 -234601,C/C=C/c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1,0,0.20143706,16365 -234602,CCn1c(COC(=O)CNC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.21120904,15579 -234603,Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1,0,0.19554518,16824 -234609,CCOc1ccc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.07385077,23807 -234617,COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1,0,0.15095837,20158 -234619,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.19279547,17043 -234620,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccc(F)cc2s1,0,0.2161585,15205 -234624,Cc1csc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)n1,0,0.12647553,21697 -234631,Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1C,0,0.1528168,20031 -234636,COc1ccc(OC)c(-c2csc(NC(=O)C3=COCCO3)n2)c1,0,0.5417547,2538 -234654,O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.18735142,17455 -234658,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.12871735,21556 -234666,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.27626622,11188 -234674,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)cc1,0,0.1717168,18639 -234686,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12845002,21579 -234687,O=C(COc1ccccc1F)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19474113,16875 -234714,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2OCc2ccccc2Cl)c1,0,0.3445519,7699 -234720,CCOc1ccc(CCNC(=O)COC(=O)COc2ccccc2C)cc1OCC,0,0.16116726,19445 -234726,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1,1,0.6564302,1139 -234740,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C,0,0.22564074,14543 -234743,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1,0,0.2699237,11570 -234747,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)c1,0,0.26369134,11937 -234756,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1OC(F)F,0,0.19263572,17060 -234780,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1OCC,0,0.14284663,20700 -234792,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.36475155,6912 -234829,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3OC)c2)cc1,0,0.2350621,13837 -234852,N#CCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1ccc(F)cc1,0,0.076252855,23741 -234853,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.41821998,5192 -234861,O=C(COC(=O)/C=C/c1cc(Br)ccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15009646,20213 -234863,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1ccccc1Cl,0,0.29140472,10317 -234868,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1,0,0.27286038,11380 -234873,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.12441933,21817 -234885,COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.35316136,7340 -234891,O=C(NC1CCC(O)CC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.25255543,12605 -234904,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cnccn1,0,0.27859303,11051 -234909,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.10967387,22581 -234932,CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O,0,0.08167985,23604 -234935,Cc1ccc2c(CC(=O)OCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1,1,0.04990724,24109 -234964,CC(=O)NC(CC(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccccc1,0,0.18499231,17650 -234966,CC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.086458154,23452 -234968,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCC2C)cc1[N+](=O)[O-],0,0.22405808,14666 -234971,COC(=O)c1ccc(CNC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.0751424,23779 -234987,O=C(NCCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Br)cc1,0,0.079535104,23671 -234991,CCOC(=O)C1=C(COC(=O)COc2ccc(Br)cc2)NC(=O)NC1C,0,0.18531293,17621 -234992,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.1797708,18033 -234993,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.28873602,10451 -235000,COc1cc(OC)cc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.4743467,3829 -235019,Cc1c(NC(=O)COC(=O)C2=COCCO2)cccc1[N+](=O)[O-],0,0.20235088,16276 -235025,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.19364277,16976 -235036,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C,0,0.071117334,23870 -235046,COCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14648339,20450 -235048,Cc1ccccc1NC(=O)CNC(=O)Cc1cccc2ccccc12,0,0.15975884,19555 -235056,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(F)cc2Cl)CC1,0,0.3487242,7519 -235058,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,0,0.20806797,15812 -235082,COc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.05874012,24046 -235087,O=C(COC(=O)C1CCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17121778,18677 -235091,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.18585356,17572 -235092,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)CN1CCCC1=O,0,0.13060918,21443 -235094,COc1cc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.090318084,23334 -235104,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccccc1Cl,0,0.14763255,20385 -235111,CCCn1c(NC(=O)c2ccc([N+](=O)[O-])o2)nc2ccccc21,1,0.90623534,49 -235112,COc1ccccc1CNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1,0,0.22946182,14249 -235127,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,0,0.21584894,15228 -235129,COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)N(C)C2CCCCC2)c1C,0,0.3175294,8920 -235158,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1,0,0.78905666,336 -235163,CC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.13238692,21343 -235175,CCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.110754326,22537 -235176,O=C(OCc1c(F)cccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.30645838,9469 -235177,COc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(OC)c1,0,0.15645404,19769 -235206,Cc1ccc(CN2CC(C(=O)Nc3ccc(C)cn3)CC2=O)cc1,0,0.32170248,8691 -235215,CN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3026789,9679 -235218,Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17417546,18466 -235220,Cc1ccc(F)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1,0,0.22146086,14860 -235229,COCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09073789,23322 -235238,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCC2)cc1C,0,0.081139386,23618 -235254,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.14624654,20471 -235265,C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1,0,0.10487781,22781 -235267,CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(C(C)=O)cc2)c(=O)[nH]c1=O,0,0.119055465,22119 -235268,CC(OC(=O)/C=C/c1ccc(Br)cc1)C(=O)N1CCOCC1,0,0.27909157,11015 -235269,O=C(COc1ccc2ccccc2c1)N1CCN(c2ccccc2)CC1,0,0.2510556,12720 -235300,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.2756518,11227 -235315,CCOC(=O)c1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc(C(=O)OCC)c1,0,0.25996077,12146 -235321,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c1,0,0.14992501,20226 -235323,O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1=COCCO1,1,0.46785843,3982 -235331,CC1CN(S(=O)(=O)c2cccc(C(=O)N=c3sccn3C)c2)CC(C)O1,0,0.17777413,18199 -235337,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1CC1,0,0.21753468,15111 -235348,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1Cl,0,0.2781835,11070 -235358,COCCNC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(OC)cc3)=NO2)n1,0,0.45328304,4324 -235381,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cncc(Br)c3)c2)cc1,0,0.16894418,18845 -235388,COc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c(OC)c1,0,0.20281632,16240 -235390,COc1ccc(OC)c(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)c1,0,0.22550055,14550 -235402,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccccc2)CC1,0,0.25036466,12764 -235410,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)CC1,0,0.27323425,11356 -235414,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)COc1ccc(Br)cc1,0,0.3440302,7721 -235427,COCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCOC,0,0.23259377,14009 -235428,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3-c3ccccc3)C2)cc1,0,0.29717025,10003 -235429,COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1Cc1cc(C)no1,0,0.23355256,13942 -235433,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2(C)CC2)CC1,0,0.17071025,18700 -235454,CC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1,0,0.1967143,16733 -235467,Cc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(Cl)c1,0,0.20857042,15780 -235506,Cc1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1F,0,0.20548381,16010 -235512,COc1ccc2oc(C(=O)OCC(=O)N3CCCCC3)c(C)c2c1,0,0.23899865,13582 -235519,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)(C)C)ccc1N1CCOCC1,0,0.3313907,8258 -235520,COc1ccccc1C(CNC(=O)C(CCSC)NS(=O)(=O)c1ccccc1F)N1CCCC1,0,0.16976686,18773 -235540,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CC(C)OC(C)C3)c2c1,0,0.5374277,2607 -235544,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.1527102,20034 -235571,CCCc1cc(=O)[nH]c(SCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.04337961,24140 -235575,COc1ccc(NC(=O)CSCC(=O)Nc2nnc(C)s2)cc1,0,0.15058966,20184 -235591,CC(NC(=O)COC(=O)CSc1ccc(F)cc1)c1ccc(F)cc1,0,0.15284075,20025 -235600,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.18261445,17834 -235602,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)c1,0,0.17695232,18267 -235611,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.08188815,23602 -235622,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)[nH]c1=O,0,0.14420015,20602 -235628,CC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.29981908,9847 -235633,CC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1,0,0.07705926,23718 -235635,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O,0,0.24389243,13236 -235638,O=C(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23557273,13797 -235687,COC(=O)c1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.096398264,23112 -235698,Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCC(C)CC2)c(C)c1,0,0.11646331,22261 -235699,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.22259572,14784 -235715,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(C)oc2C)c(=O)[nH]c1=O,0,0.14562559,20513 -235721,CCCCN(C(=O)C1=COCCO1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.09331132,23231 -235726,COc1ccccc1CCC(=O)OC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13345,21289 -235744,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6449454,1233 -235750,Cc1ccc(NC(=O)c2cccnc2)cc1S(=O)(=O)N1CCOCC1,0,0.19262797,17061 -235768,CC1CCCCC1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.265626,11807 -235775,O=C(Cn1c(=O)cnc2ccccc21)NCC(=O)Nc1ccc(F)c(F)c1,0,0.13080688,21432 -235779,CCC1CCCCN1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.0851463,23500 -235785,COc1ccc(-c2cc(C(=O)N3CC(C)CC(C)C3)c3ccccc3n2)cc1,0,0.34669605,7603 -235793,CCn1c(SC(C)C(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O,0,0.2293199,14264 -235799,CCOc1ccc(S(=O)(=O)NCCC(=O)NC(C)CCc2ccccc2)cc1,0,0.29440445,10146 -235800,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18116087,17937 -235809,COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1,0,0.16109453,19448 -235819,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CC1OC(=O)c2ccccc21,0,0.1703871,18730 -235845,CCN(C(=O)COC(=O)c1oc2ccc(OC)cc2c1C)C1CCCCC1,0,0.26496208,11842 -235849,COc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1,0,0.38064483,6341 -235850,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.16408293,19226 -235896,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1OCC,0,0.16610537,19063 -235897,CCOc1ccccc1C(=O)NCC(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.150478,20190 -235898,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2Br)OCCO3)C1=O,0,0.14053012,20833 -235899,O=C(COC(=O)COc1ccccc1)NCCc1ccccc1,0,0.12571442,21746 -235909,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2CCCCC2)c(=O)[nH]c1=O,0,0.16527294,19125 -235933,COc1cccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,0,0.128062,21600 -235935,CC1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C1,0,0.16383849,19244 -235943,Cc1ccc(C(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.31156772,9227 -235960,CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1,0,0.078438565,23691 -235961,COc1ccccc1C(=O)NC(=O)CSc1nncs1,0,0.27157632,11467 -235962,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1,0,0.21863823,15049 -235963,O=C(COC(=O)C1CCCC1)Nc1ncc(Cl)cc1Cl,0,0.17378955,18495 -235969,CN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14361393,20652 -235970,NC(=O)c1ccc(NC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.19054723,17230 -235971,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C(=O)N(C)C)c1C,0,0.11643567,22263 -235977,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3O)CC2)cc1,0,0.4191088,5164 -235992,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1SC,0,0.17578037,18349 -235993,O=C(NCCc1ccccc1)C1=COCCO1,0,0.23248911,14022 -235998,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2OC)c1,0,0.1224964,21928 -236011,CC(C)CCn1c(SC(C)C(=O)NC2CC2)nc2ccccc2c1=O,0,0.118152454,22172 -236025,Cc1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)o1,0,0.22792168,14372 -236028,CCC(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,0,0.17922646,18068 -236035,Cc1cccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1,0,0.3324447,8210 -236040,CC(OC(=O)C1CC1C)C(=O)Nc1ncc(Cl)cc1Cl,0,0.15115756,20144 -236059,CC(NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.12256965,21924 -236067,CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCCC1C,0,0.15502845,19870 -236081,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.095192604,23166 -236099,COc1ccc(Cl)cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10242587,22886 -236106,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)c1,0,0.21194297,15521 -236113,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.11573104,22292 -236129,CCc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.39694697,5813 -236152,O=C(NNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc(=O)[nH]c1,0,0.43056393,4883 -236162,CC1CCC(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.16108714,19450 -236167,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cc(Br)c(Br)s1,0,0.4410608,4598 -236186,CN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17649415,18301 -236188,CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OCC,0,0.14284663,20701 -236193,CC1CCCCN1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.07757585,23705 -236203,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2)cc1OC,0,0.29714978,10005 -236219,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.09398092,23212 -236222,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1,0,0.27083367,11519 -236223,O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(F)cc3)cc2N1,0,0.1932001,17017 -236228,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccco1,0,0.17683348,18277 -236282,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1,0,0.106710546,22704 -236286,COc1cccc(CNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1,0,0.06297095,23992 -236289,O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1cccc(Cl)c1,0,0.64328605,1251 -236299,Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1,0,0.20399006,16134 -236309,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(=O)[nH]c1=O,0,0.2621048,12030 -236327,COc1ccc(CC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.15033986,20197 -236330,CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)NCc1ccc2c(c1)OCO2,0,0.095337026,23161 -236342,CN(Cc1cccc(F)c1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19054063,17233 -236345,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.097524256,23071 -236349,CC1CCCC(C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.16107753,19451 -236350,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O,0,0.16830036,18885 -236358,CCOc1ncccc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.22394103,14679 -236364,Cc1ccccc1OCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21909583,15026 -236382,Cc1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)n1,0,0.13931186,20897 -236409,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2sccc2C)CC1,0,0.29946524,9874 -236412,CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.13594499,21122 -236413,Cc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1,0,0.16772182,18931 -236426,Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.17482436,18426 -236428,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCC1,0,0.27120844,11491 -236431,Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2)cc1,1,0.4716867,3887 -236436,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)cc1OCC,0,0.2720871,11422 -236461,CC(Oc1ccccc1F)C(=O)NNC(=O)CCS(=O)(=O)c1ccccc1Cl,0,0.23526117,13821 -236470,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1ccccc1,0,0.1612852,19442 -236471,COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)cc1OC,0,0.44769412,4454 -236473,Cc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1[N+](=O)[O-],0,0.32530856,8540 -236489,Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.1969513,16718 -236494,CCOc1ccc(NC(=O)CN(C)C(=O)CC2OC(=O)c3ccccc32)cc1OCC,0,0.29026416,10368 -236503,CC(OC(=O)c1cc(Br)ccc1O)C(=O)NC1(C#N)CCCCC1,0,0.24857509,12902 -236510,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.1182575,22162 -236525,COc1cccc(CNC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.16480413,19168 -236526,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCC2)cc1,0,0.13135168,21399 -236551,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]c1=O,0,0.14113756,20799 -236553,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1oc2ccc(OC)cc2c1C,0,0.451037,4378 -236554,O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1,0,0.15214024,20071 -236558,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.12577167,21738 -236562,CCC(C)N(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.116940446,22233 -236585,COc1cccc(NC(=O)CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.213891,15387 -236586,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.21204293,15515 -236604,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)nc1,0,0.25006753,12791 -236605,O=C(COc1ccccc1Cl)NNC(=O)c1ccc2nc[nH]c2c1,0,0.28021005,10961 -236647,CN(CC(=O)Nc1ccccc1Br)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.21008626,15664 -236663,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2,0,0.25922376,12208 -236689,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1,0,0.1142948,22369 -236703,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC(=O)NC1CCCCC1,0,0.1030031,22857 -236706,COc1ccccc1OCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.18172146,17904 -236716,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC2CCC(O)CC2)c1,0,0.22860743,14320 -236721,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1,0,0.3113496,9233 -236722,CCCCOc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,0,0.14550912,20516 -236739,CN(C(=O)CSc1nncn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.13235718,21347 -236756,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1ccccc1,0,0.2893073,10419 -236774,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,0,0.08157452,23606 -236775,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1,0,0.17158605,18650 -236782,Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.08042663,23645 -236783,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1,0,0.095495954,23156 -236785,Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c(C)c1,0,0.0411784,24144 -236796,Cc1cc2c(cc1S(=O)(=O)NCCc1ccccc1)NC(=O)CO2,0,0.2846402,10690 -236797,Cc1cc2c(cc1S(=O)(=O)NCc1ccccc1)NC(=O)CO2,0,0.30107763,9778 -236799,COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)c2ccncc2)cc1,0,0.4384534,4659 -236808,CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.20923309,15738 -236814,CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.10732274,22682 -236818,Cc1cc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)ccc1Br,0,0.16544007,19106 -236822,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccc(Cl)cc1,0,0.22997499,14210 -236826,C=CCNc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1,0,0.11587955,22284 -236828,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.21749675,15115 -236829,Cn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.24263483,13328 -236836,COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1,0,0.19550715,16826 -236839,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1,0,0.19135009,17181 -236840,Cc1cc2c(=O)n(C)c(SCC(=O)Nc3ccccc3C)nc2s1,0,0.17557667,18370 -236881,CCOC(=O)c1cc(NC(=O)SCC(=O)O)c(C)nc1C,0,0.11259451,22451 -236884,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1,0,0.42313242,5066 -236899,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,0,0.35704535,7191 -236926,COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.28033784,10950 -236940,CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O,0,0.7279049,646 -236974,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O,0,0.08266141,23585 -237005,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.19965488,16513 -237013,CCCCCN(C(=O)CCC(=O)OCCOc1ccccc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.191511,17160 -237023,COc1ccccc1C(C)NCC(=O)NC(=O)NCc1ccco1,0,0.28255814,10809 -237032,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1C,0,0.22612765,14517 -237041,CCOc1ccc(S(=O)(=O)NCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.31759197,8918 -237042,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccccc1OC,0,0.17982645,18028 -237043,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.22054999,14921 -237054,O=C(CC1OC(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.35948557,7121 -237064,O=C(COc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.13772443,21005 -237073,CNC(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.2530807,12570 -237087,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1,0,0.21730983,15126 -237096,CCC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccoc2C)C1=O,0,0.26977274,11577 -237105,CCC1CCc2sc(C(=O)N(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1,0,0.18245474,17846 -237110,COc1ccc(-c2cc(C(=O)N3CCCC(C(F)(F)F)C3)c3ccccc3n2)cc1OC,0,0.657274,1127 -237115,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.23287748,13988 -237123,COc1ccc(-c2csc(NC(=O)CSCc3c(C)noc3C)n2)c(OC)c1,0,0.1993314,16534 -237124,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)nc1,0,0.31417772,9091 -237125,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)n1,0,0.42125747,5110 -237129,O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.4113905,5378 -237131,O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2523457,12625 -237140,CCC(C)c1ccccc1N1CC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1=O,0,0.22543879,14553 -237155,Cc1c(NS(=O)(=O)c2cc(C(=O)NCC3CCCO3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.15212722,20072 -237158,COc1ccc(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)cc2)cc1,0,0.24593654,13100 -237174,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCc1cccs1,0,0.27717674,11132 -237182,COc1ccccc1C(CNC(=O)COc1cc(C)ccc1Cl)N1CCCC1,0,0.4479046,4448 -237190,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O,0,0.17452191,18449 -237191,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,1,0.19983195,16502 -237194,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1cc(C)ccc1C,0,0.1982911,16605 -237204,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2,0,0.30623278,9480 -237216,CC(=O)c1sc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc1-c1ccccc1,0,0.32889462,8368 -237219,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.09023319,23336 -237224,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)CC1,0,0.13341422,21291 -237231,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CC(C)CC(C)C1,0,0.0890489,23378 -237245,CCOc1ccc(CCNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1OCC,0,0.18474926,17670 -237264,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC(C(F)(F)F)C1,0,0.1814802,17918 -237268,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.121492215,21978 -237276,CCOc1ccccc1N1CC(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)CC1=O,0,0.349784,7476 -237285,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(c2ccccc2O)CC1,0,0.7629517,445 -237295,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc(Cl)cc1,0,0.1517696,20094 -237303,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,0,0.3585337,7146 -237310,CC(OC(=O)c1cnccn1)C(=O)c1ccccc1,0,0.24096133,13451 -237319,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)c2)CC1,1,0.06672217,23939 -237336,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.17705292,18260 -237344,COCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1652041,19136 -237349,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N2CCOCC2)cc1,0,0.189278,17323 -237352,CCCn1nc(C(=O)NNC(=O)CSCC(=O)Nc2cc(C)on2)c2ccccc2c1=O,0,0.17966422,18042 -237357,O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.30594197,9498 -237358,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1F,0,0.2052302,16033 -237365,COc1ccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)c(OC)c1,0,0.2838937,10727 -237375,COc1ccccc1C(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.18375877,17740 -237388,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)cc2c1C,0,0.3489491,7510 -237395,COc1ccccc1C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1,0,0.28883925,10444 -237435,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.11537934,22311 -237438,CCOc1ccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)cc1OCC,0,0.31925777,8808 -237451,Cc1ccc(C(=O)C(C)OC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.11765762,22200 -237470,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.31480855,9066 -237478,CCc1noc(C)c1C(=O)NCCc1ccc(F)cc1,0,0.20820612,15805 -237490,Cc1occc1-c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C,0,0.21740693,15118 -237497,CCOC(=O)C1=C(COC(=O)c2cccc(NC(C)=O)c2)NC(=O)NC1C,0,0.15700965,19735 -237501,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.10102436,22944 -237506,CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC(C)O1,0,0.10524003,22767 -237549,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.13422677,21237 -237556,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1Cl,0,0.4104616,5418 -237560,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.28148136,10880 -237564,COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c([N+](=O)[O-])cc1OC,0,0.32359087,8604 -237574,CC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1,0,0.25077775,12738 -237576,CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1,0,0.29655167,10038 -237591,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NNC(=O)c1ccccc1,0,0.14490135,20554 -237595,CCc1cccc(CC)c1NC(=O)C1CSC2(C)CCC(=O)N12,0,0.103534535,22840 -237600,CCCN(C(=O)COC(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1255724,21753 -237601,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.05255652,24091 -237603,Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1N,1,0.06980999,23887 -237606,CCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14390428,20624 -237613,Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.22797693,14369 -237615,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.19225943,17088 -237616,NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1,0,0.08588156,23479 -237617,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.094199955,23201 -237620,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])n1,0,0.2126967,15471 -237629,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1,0,0.12786713,21615 -237634,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.10008721,22980 -237649,COC(=O)c1ccc(CNC(=O)COC(=O)c2ccccc2-c2ccccc2)cc1,0,0.2690476,11616 -237655,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(F)c(F)c1F,0,0.16894817,18844 -237663,CCCCn1c(N)c(N(CC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.1401687,20854 -237687,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1OC,0,0.16476071,19177 -237711,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1,0,0.14678667,20432 -237728,CCOc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1OCC,0,0.40370753,5615 -237746,CCCCN(C(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11265824,22444 -237750,CCN(C(=O)CSc1nnc(-c2cccs2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.09858577,23023 -237753,CC(C)CN(C(=O)COC(=O)CNC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.108033724,22652 -237755,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c(C)c1,0,0.1753209,18386 -237756,CC(C)CN(C(=O)COC(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15943314,19573 -237759,CC1Sc2ccc(C(=O)Nc3ncccc3O)cc2NC1=O,0,0.41989505,5148 -237791,CCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.21457388,15336 -237796,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1,0,0.33153546,8250 -237807,CC(OC(=O)c1ccc(Cl)nc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13282736,21318 -237811,Cc1c(C(=O)OCC(=O)N2CCCC(C)C2)oc2ccccc12,0,0.12427886,21829 -237814,Cc1cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)o1,0,0.27364093,11336 -237818,Cc1cc(C(=O)OC(C)C(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-],0,0.44698155,4469 -237828,CCOc1ccc(C(=O)CCC(=O)Nc2ccc(C)cn2)cc1,0,0.2502334,12778 -237829,O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccc(Cl)s1,0,0.33896473,7911 -237837,CC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2,0,0.1380014,20983 -237855,CN(C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21418718,15364 -237860,Cc1cc(NC(=O)C(C)SCC(=O)N(Cc2ccccc2)c2ccccc2)no1,0,0.17244773,18592 -237888,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.23872714,13598 -237890,COc1ccc(C(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.15871154,19622 -237891,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.4017625,5677 -237898,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)c(OC)c2)c1,0,0.18741997,17449 -237902,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.2040517,16126 -237907,CSCCC(NC(=O)c1ccccc1Br)C(=O)NCCCn1nc(C)cc1C,0,0.15560068,19835 -237916,Cc1ccnc(NC(=O)CNC(=O)c2ccco2)c1,0,0.10996684,22570 -237919,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)cc2)cc1,0,0.30021438,9821 -237936,CCOC(=O)c1ccccc1NC(=O)COC(=O)C1CCCC1,0,0.16525966,19130 -237962,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(Br)cc2)c1,0,0.31551805,9031 -237973,COc1ccccc1C(=O)NCCC(=O)NCc1cccs1,0,0.14054847,20831 -237974,O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCC1,0,0.65309846,1171 -237986,COc1ccccc1C(CNC(=O)C(C)Oc1ccc(Br)cc1)N1CCCC1,0,0.23567894,13789 -237988,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN2CCCC2=O)cc1,0,0.33480582,8106 -237990,O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.22608283,14520 -237991,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)c1C,0,0.18421473,17709 -237994,COCCN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.109152295,22604 -238000,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c(C)c1,0,0.23263232,14006 -238019,COc1ccc(OC)c(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)c1,0,0.40086994,5710 -238024,C=CCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.35607153,7222 -238035,Cc1cc(C(=O)NC2CCCC(C)C2C)c2ccccc2n1,0,0.28900805,10432 -238038,O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.1941147,16927 -238065,CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)NC1C,0,0.09676626,23094 -238069,CSc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.4065665,5527 -238088,Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Br)cc4Br)CC3)c2c1C,0,0.28407952,10718 -238091,Cc1cccc(NC(=O)CSCC(=O)Nc2sccc2C#N)c1,0,0.21009754,15662 -238132,COC(=O)[C@@H]1CC[C@@](C)(c2ccc(OC)cc2)C1(C)C,0,0.23666036,13730 -238205,O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1,0,0.131348,21400 -238219,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccccc2F)c1,0,0.25425902,12500 -238220,O=C(Nc1ncccc1O)c1cc2ccccc2o1,0,0.46537915,4055 -238227,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1N1CCCC1,0,0.32120353,8708 -238249,COc1ccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)cc1Cl,0,0.4143824,5295 -238262,CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.17798787,18174 -238265,Cc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1,0,0.3762024,6507 -238275,CCOc1ccc(OCCOC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.21391307,15382 -238293,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.18300745,17806 -238321,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.16290209,19310 -238343,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccccc1,0,0.15347673,19968 -238352,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1c[nH]c2ccccc12,0,0.2839597,10722 -238353,CCOC(=O)C1=C(COC(=O)c2cccs2)NC(=O)NC1C,0,0.18252935,17841 -238361,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.19820759,16616 -238363,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.1921923,17097 -238382,CN(Cc1cccc(Cl)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.18987076,17277 -238395,Cc1ccccc1NC(=O)C(C)OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1,0,0.12162401,21973 -238412,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22106023,14891 -238415,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccccc1,0,0.30145487,9757 -238437,O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1sc2ccccc2c1Cl,0,0.14973783,20241 -238447,CSc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1,0,0.3396292,7892 -238457,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1,0,0.28242198,10816 -238464,O=C(COC(=O)Cc1ccc(F)cc1)NC(=O)NC1CCCCC1,0,0.12707724,21654 -238473,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)COc1ccccc1,0,0.19624494,16761 -238474,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.07655513,23733 -238481,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16920467,18817 -238496,O=C(Cc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11631574,22269 -238521,COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1,0,0.4501657,4397 -238542,CC1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.2225438,14789 -238546,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(OC)c1,0,0.5316383,2714 -238566,CCCCn1c(N)c(N(CC(C)C)C(=O)CC2CCCC2)c(=O)[nH]c1=O,0,0.16527294,19126 -238572,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.07985651,23659 -238578,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O,0,0.05071643,24106 -238581,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2N2CCCCC2)no1,0,0.14856566,20328 -238605,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.12407719,21841 -238607,COc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1,0,0.26298425,11975 -238608,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.25924337,12207 -238612,Cc1noc(C)c1CSCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.14297724,20688 -238618,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCc2ccco2)cc1,0,0.20189282,16318 -238621,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCOc1ccccc1C,0,0.24777351,12963 -238623,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1,0,0.19186701,17128 -238628,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccco1,0,0.07502891,23783 -238636,COCCN(C(=O)COC(=O)CC(C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1283569,21589 -238637,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O,0,0.13584131,21130 -238641,COc1ccc(C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(OC)c1,0,0.27072665,11526 -238647,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.11351766,22402 -238693,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc1,0,0.18613966,17552 -238714,COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1,0,0.22803652,14364 -238721,COCCN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16591696,19074 -238744,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1,0,0.23931035,13557 -238762,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1,0,0.37479126,6554 -238779,CC(C)CCOc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.13024358,21456 -238793,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])s1,0,0.8160772,238 -238803,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1,0,0.08293282,23579 -238811,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCOCC2)sc1C,0,0.3472675,7581 -238818,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.19140653,17171 -238838,Cc1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1O,0,0.11332531,22410 -238855,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1,0,0.16023956,19512 -238856,COc1ccc(C)cc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.19590533,16799 -238863,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(F)cc1,0,0.16057988,19480 -238875,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.098503865,23027 -238892,CCc1noc(C)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.58125156,1951 -238893,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.21593001,15219 -238909,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)s1,0,0.1889357,17346 -238911,CC(C)CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccccc3)cc2C1=O,0,0.27039358,11545 -238936,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.23387083,13914 -238942,COc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.0901337,23339 -238964,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1C,0,0.31086886,9257 -238971,Cc1cc(C(=O)NNC(=O)c2ccc(C)s2)c(C)o1,0,0.351142,7420 -238988,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O,0,0.4102812,5424 -239006,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)COc4ccccc4Cl)CC3)c2c1C,0,0.11457078,22354 -239007,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O,1,0.16550201,19101 -239008,COc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)cc(OC)c1OC,0,0.33143,8253 -239011,CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O,0,0.104781106,22785 -239016,CCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.27514887,11254 -239028,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C)Cc1ccccc1,0,0.13564824,21153 -239029,O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1Cl,0,0.6957538,825 -239030,O=C(Cc1ccsc1)NNC(=O)c1ccccc1Cl,0,0.22258748,14785 -239031,Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2055235,16007 -239035,O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1,0,0.09591762,23134 -239039,COCCn1c(SC(C)C(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.1399445,20860 -239075,C=CCSc1nnc(NC(=O)C2=COCCO2)s1,0,0.22871085,14306 -239079,O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)NC1CC1,0,0.26291254,11977 -239087,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,1,0.25124386,12706 -239095,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccccc2)CC1,0,0.27722597,11130 -239103,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.1152257,22317 -239110,Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.11761498,22205 -239121,COc1cc(OC)cc(OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.2240981,14660 -239151,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.27367482,11332 -239152,COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.19998747,16487 -239158,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)cc2Cl)no1,0,0.08123804,23615 -239159,CCCn1c(CCC(=O)NCc2cccc(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.28597176,10608 -239177,CN(CCOc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2350977,13833 -239232,CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.112698585,22442 -239233,CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1,0,0.16730736,18967 -239267,C=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O,0,0.13434893,21227 -239276,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.15833208,19635 -239288,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)c1,0,0.5404289,2557 -239290,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C,0,0.18369669,17746 -239293,CC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1nccs1,0,0.17673348,18285 -239295,CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.39267203,5966 -239323,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)cc1OC,0,0.32027757,8744 -239324,COc1ccc(C)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1,0,0.19200774,17115 -239325,CC(C)(C)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1,0,0.24156518,13411 -239333,Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1[N+](=O)[O-],0,0.099353194,23002 -239334,N#CC1(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CCCCC1,0,0.29668862,10033 -239346,CCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.056803934,24060 -239358,CCCCOc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)cc1,0,0.21314606,15443 -239360,CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O,0,0.04685093,24127 -239361,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccccc4O)CC3)c2c1,0,0.7595969,465 -239382,Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1,0,0.15598701,19807 -239385,Cc1ccccc1-c1nnn(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)n1,0,0.21227124,15500 -239390,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.10156229,22923 -239399,CC12CCC(=O)N1C(C(=O)N1CCN(S(=O)(=O)c3ccccc3F)CC1)CS2,0,0.035934485,24157 -239405,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(SC)cc3)c2)cc1,0,0.2411945,13429 -239409,CCC1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.08824153,23404 -239413,CC(=O)NCCC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.33683538,8010 -239420,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1,0,0.33731076,7984 -239443,CCOc1ccccc1NC(=O)COC(=O)CCOc1cc(C)ccc1C,0,0.2603597,12122 -239450,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)Cc1ccccc1,0,0.13846785,20950 -239460,Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3C)C(=O)C2C)cc1,0,0.072078295,23849 -239462,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1Br,0,0.14295422,20690 -239486,CCOc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OCC,0,0.17881045,18104 -239507,O=C(Nc1ccccc1N1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13690157,21072 -239508,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1,0,0.42747235,4953 -239525,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3=COCCO3)C2=O)cc1,1,0.62622976,1429 -239526,CN(C)C(CNC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccco1,0,0.113703296,22393 -239552,O=C(COc1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.18049176,17981 -239560,CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)N(C)c1ccccc1,0,0.2051549,16037 -239561,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncs1,0,0.17225009,18608 -239570,COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,0,0.14502852,20547 -239573,Cc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1,0,0.11117381,22522 -239574,CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1,0,0.23091078,14136 -239579,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3cccc(Cl)c3)ccc12,0,0.43447086,4761 -239613,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.2317888,14080 -239617,Cc1ccc(OCCNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.15594462,19809 -239619,CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.1852835,17623 -239620,CCCCn1c(N)c(N(CCOC)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O,0,0.12372613,21859 -239671,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.08877704,23385 -239679,CC(OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NC1CC1,0,0.20122965,16377 -239681,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1,0,0.22724755,14425 -239695,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.25028488,12772 -239712,Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(Br)o3)n2)cc1,0,0.056236044,24065 -239714,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1Cl,0,0.22632618,14506 -239717,C=CCn1c(SCC(=O)NC2CCCC2)nc2sc(C)cc2c1=O,0,0.23296699,13978 -239720,Cc1ccccc1-c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.11767975,22197 -239722,COc1cccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.21313274,15444 -239730,COc1ccccc1C(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.36899862,6770 -239733,COc1ccc(C(CNC(=O)CCNC(=O)c2ccc(Br)cc2)N2CCOCC2)cc1,0,0.18536913,17617 -239735,Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.14384602,20630 -239747,O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1OC(F)F,0,0.094755135,23183 -239759,C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)cc2C1=O,0,0.30625835,9477 -239763,CSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1,0,0.12372932,21858 -239767,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccncc1,0,0.16323183,19281 -239771,COc1ccc(C(=O)NCC(=O)N2CCCC(C(F)(F)F)C2)cc1OC,0,0.097568564,23067 -239786,CCC(=O)c1ccc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.15044822,20193 -239796,CCCn1c(N)c(N(CCOC)C(=O)C(C)Oc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.10857344,22626 -239817,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.236512,13736 -239826,Cc1csc(NC(=O)C(C)Oc2ccc(Br)cc2)n1,0,0.26708055,11725 -239839,CC(C)CN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24615806,13086 -239882,N#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1,0,0.18410853,17715 -239883,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2cccs2)cc1,0,0.08214462,23597 -239884,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(-n2cccc2)c1,0,0.1899238,17276 -239887,Cc1cc(OCC(=O)NNC(=O)c2ccncc2)ccc1C(C)C,0,0.26096267,12086 -239888,O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.073603876,23813 -239889,CCc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.3795509,6382 -239892,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1cccc(C(F)(F)F)c1,0,0.20985346,15688 -239894,O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(c2ccccc2O)CC1,0,0.60779744,1636 -239905,CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11645326,22262 -239923,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)n1,0,0.08310595,23572 -239926,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2C)cc1,0,0.29307345,10219 -239935,O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.3425237,7774 -239946,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0,0.21306142,15447 -239950,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.29657224,10037 -239956,CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccccc2OC)cc1,1,0.103537984,22839 -239963,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,0,0.22790758,14374 -239970,O=C(NO)c1ccccc1O,0,0.51005024,3139 -240009,O=C(NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(F)cc1,0,0.05728741,24058 -240012,Cc1cc(C(=O)NNC(=O)c2cccs2)c(C)o1,0,0.304075,9600 -240017,C=CCSc1nnc(NC(=O)c2ccc(N3CCCC3=O)cc2)s1,0,0.34860188,7525 -240020,CCCCn1c(N)c(N(CC(C)C)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O,0,0.18905175,17338 -240024,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.15428627,19914 -240043,CCCCN(C(=O)C(C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.076474674,23736 -240044,CN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.121355966,21991 -240048,CN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18717055,17473 -240063,O=C(Nc1ccc(F)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.25179863,12667 -240068,COc1cccc(/C=C/C(=O)OCC(=O)NCCNC(=O)COC(=O)/C=C/c2cccc(OC)c2)c1,0,0.47093412,3910 -240070,O=C(COC(=O)CNC(=O)c1ccccc1)NCCNC(=O)COC(=O)CNC(=O)c1ccccc1,0,0.04656546,24129 -240072,Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,1,0.17530845,18387 -240082,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(=O)[nH]c3)c2)cc1,0,0.18677048,17504 -240098,COc1ccccc1OCC(O)COC(N)=O,0,0.14292315,20693 -240121,Nc1ccc(C(=O)O)c(O)c1,0,0.156617,19758 -240125,OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.27670246,11158 -240133,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.12378561,21853 -240138,COc1cc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1O,0,0.1863677,17536 -240144,O=C(CSc1ccccn1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.1436622,20647 -240154,CC(=O)c1cccc(OCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.088201165,23406 -240157,Cc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1C,0,0.16332893,19274 -240187,Cc1ccccc1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1,0,0.21551459,15253 -240226,Cc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)[nH]c(=O)c2c1C,0,0.1492974,20275 -240227,Cc1cccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.32293472,8638 -240243,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0,0.16795969,18915 -240261,Cc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.26671058,11746 -240271,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.1258278,21727 -240282,CCc1ccc(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.11941534,22099 -240293,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.3087525,9356 -240305,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,0,0.39083096,6022 -240326,CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl,0,0.14954448,20258 -240331,O=C(COC(=O)C1CC1)NC(=O)c1ccccc1,0,0.24233404,13344 -240338,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1nccnc1N,0,0.30003786,9831 -240343,Cc1nnc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nn12,0,0.52697384,2797 -240344,COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1,0.47628295,3791 -240345,CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16283253,19320 -240360,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nccs1,0,0.12689993,21668 -240371,O=C(NNC(=O)c1ccc(Br)o1)c1csc(N2CCOCC2)n1,0,0.13362435,21279 -240373,O=C(COC(=O)CNC(=O)c1cccc(Br)c1)Nc1nnc(-c2ccccc2)o1,0,0.113164164,22414 -240393,CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13393648,21255 -240403,Cc1cccc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.30208945,9719 -240412,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc(C(=O)NC)c1C,0,0.21996906,14962 -240414,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(N)s2)cc1,0,0.061680187,24008 -240425,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,0,0.38610676,6171 -240440,COc1ccc(OCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.10160492,22922 -240457,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,0,0.5698082,2095 -240472,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,0,0.56488675,2164 -240475,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1,0,0.035403237,24158 -240483,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1,0,0.052516192,24093 -240486,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.023344448,24169 -240494,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCSC)n3cc(CCO)nn3)CC2)n1,0,0.04812269,24118 -240500,NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1,0,0.12294229,21901 -240505,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.03485876,24161 -240515,COc1cccc(NC(=O)C2CC2)c1,0,0.22155428,14851 -240528,O=C(Nc1cccc(F)c1)C1CCCCC1,0,0.20781632,15834 -240543,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1F,0,0.5059217,3210 -240545,N#Cc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1,0,0.5554454,2313 -240564,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.057449885,24056 -240570,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCCC(=O)O)nn3)CC2)n1,0,0.05138695,24104 -240598,CN(C)c1cccc(O)c1,0,0.2516902,12671 -240605,CC(=O)OC/C=C(\C)CCC=C(C)C,0,0.49353254,3448 -240615,Cc1ccccc1C(=O)O,0,0.09924048,23005 -240654,C=CCOCCn1[nH]c2ccccc2c1=O,0,0.24236603,13340 -240657,O=[N+]([O-])c1ccccc1CNCCO,0,0.2155102,15255 -240662,O=C(O)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.22777355,14385 -240673,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.44817293,4444 -240684,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.6296876,1383 -240685,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.45686918,4241 -240710,COc1ccc2c3n(nc2c1)CCN=C3c1ccc(Cl)cc1,0,0.5256724,2825 -240715,CC(C)CCN1CCN=C1N(C)C,0,0.25818858,12289 -240720,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1,0,0.27738738,11121 -240721,C[C@H]1CN=C(Nc2ccccc2)N1CCc1ccc(F)cc1,0,0.22970873,14232 -240725,C[C@H]1CN=C(N(C)C)N1CCC1CCCCC1,0,0.21366501,15403 -240728,CCCCCCCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.24663338,13045 -240729,CC(C)CCCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1,0,0.24908325,12862 -240731,CC(CCN1C(N(C)C)=NC[C@@H]1C)c1ccccc1,0,0.2912086,10327 -240735,C[C@H]1CN=C(N(C)C)N1CCc1ccc(F)cc1,0,0.18498181,17652 -240739,CCC(CC)CN1CCN=C1Nc1ccccc1,0,0.28657392,10573 -240750,CN(C)C1=NCCN1CCc1ccccc1,0,0.26178056,12049 -240751,CC1CCC(CN2CCN=C2N(C)C)CC1,0,0.24234524,13343 -240756,c1ccc(NC2=NCCN2CC2CCCCC2)cc1,0,0.31363624,9120 -240757,Cc1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.31505647,9052 -240761,c1ccc(NC2=NCCN2CCCC2CCCCC2)cc1,1,0.24271554,13318 -240766,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O,0,0.12662508,21685 -240786,C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,0,0.5058372,3217 -240792,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,0,0.45937538,4187 -240794,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,0,0.072802074,23835 -240795,CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,0,0.16768521,18934 -240805,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0,0.25053498,12758 -240828,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0,0.34686098,7597 -240834,O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21,0,0.55228096,2371 -240852,COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O,0,0.80416,273 -240868,Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1,0,0.39904776,5762 -240876,Cc1c(N)c(=O)n(-c2ccccc2)n1C,0,0.0934841,23224 -240883,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.09609286,23126 -240885,COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.14718507,20405 -240895,COc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.19533454,16837 -240904,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.19270898,17053 -240932,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.09592413,23133 -240941,C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.46707115,4007 -240946,N#CC(C#N)=Cc1ccc(O)c(O)c1,0,0.48188123,3671 -240948,CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21,0,0.23186742,14069 -240952,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC(C)c1ccccc1,0,0.32043165,8738 -240986,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.3107808,9262 -240991,COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12,0,0.21005858,15668 -241007,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,0,0.32336777,8621 -241008,CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,0,0.3968167,5819 -241024,COc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2550445,12454 -241042,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,0,0.2883873,10467 -241085,O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,0,0.59301305,1804 -241100,COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.3273616,8437 -241112,CCOc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1OCC,0,0.19308612,17026 -241118,Nc1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Cl,0,0.20556633,16006 -241120,CC(NC(=O)COC(=O)CNC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.06955376,23892 -241122,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23853874,13614 -241129,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)C12CC3CC(CC(C3)C1)C2,0,0.074740276,23789 -241139,O=C(COC(=O)CC1CCCC1)Nc1ccc(Cl)cc1,0,0.17508556,18403 -241142,COc1ccc(OCC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.12520097,21770 -241144,COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCCC2)ccc1O,0,0.19396858,16943 -241145,CC(=O)Nc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.0984046,23032 -241146,O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccc(Cl)s1,0,0.09888391,23016 -241168,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.14471565,20571 -241178,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc2c(c1)OCO2,0,0.22146882,14859 -241179,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccccn1,0,0.18789104,17411 -241186,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.10909289,22608 -241193,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.1680563,18910 -241228,O=C(COC(=O)c1cc(Cl)ccc1O)NC(=O)NCc1ccccc1,0,0.3429221,7760 -241233,COc1ccc(NC(=O)CSc2nnc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.13829646,20958 -241244,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnccn1,0,0.26545006,11818 -241262,O=C(COC(=O)c1ccc2ccccc2n1)NC1CCCCC1,0,0.14446911,20587 -241265,CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1,0,0.12939015,21514 -241274,CCCCCN(C(=O)COC(=O)c1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10284735,22865 -241306,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3OC)c2)cc1,0,0.30330956,9636 -241312,Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.3429743,7755 -241319,COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.46016988,4166 -241327,Cc1cnc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cn1,0,0.25140372,12695 -241372,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cncc(Br)c1,0,0.1844794,17689 -241382,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.33475816,8109 -241394,COC(=O)c1c(NC(=O)CCN2C(=O)C3CCCCC3C2=O)sc(C)c1C,0,0.15199356,20078 -241397,CCOc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.1571584,19722 -241417,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCOc3cccc(C)c3)CC2)cc1,0,0.19548444,16828 -241419,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1c(Cl)cccc1Cl,0,0.18445617,17691 -241424,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13195558,21368 -241425,O=C(NCc1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.21082227,15609 -241426,COc1ccc(C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.24201353,13376 -241463,CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1ccncc1,0,0.13472942,21207 -241468,Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.15259704,20043 -241503,N#CCSc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.24775082,12969 -241505,COc1ccc(CNC(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1,0,0.26340967,11955 -241512,Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2C)c1,0,0.23582374,13781 -241522,COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1,0,0.16329463,19278 -241526,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1,0,0.106409766,22716 -241528,COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC,0,0.38570485,6184 -241549,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C,0,0.12124052,21996 -241553,Cc1ccc(C)c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1,0,0.19763835,16656 -241555,Cc1nc2ccc(NC(=O)C3CCCCC3)cc2s1,0,0.22666414,14476 -241568,Cc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.17580085,18344 -241569,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.051651366,24102 -241573,Cc1ccc(N2CC(C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1,0,0.21805733,15077 -241587,O=C(COC(=O)CC1CCCCC1)Nc1c(Cl)cccc1Cl,0,0.16595086,19071 -241589,CSc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)cc1,0,0.17059103,18712 -241595,NC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1,0,0.29561356,10079 -241603,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.13948193,20888 -241637,CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCC1,0,0.11173809,22494 -241641,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(C(C)=O)cc2OC)nc1,0,0.30450872,9573 -241646,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccccn1,0,0.15330072,19981 -241659,COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)N1CCOCC1,0,0.0684732,23915 -241661,COc1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1NC(C)=O,0,0.23077112,14149 -241667,O=C(CCNC(=O)c1ccccc1)NCCCc1ccccc1,0,0.12090716,22021 -241673,CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2C)CC1,0,0.4854785,3597 -241683,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.16954161,18791 -241692,CCc1noc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)cc1,0,0.17683303,18278 -241695,CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCC,0,0.16911176,18829 -241704,COCCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1,0,0.13698418,21065 -241725,O=C(NNC(=O)c1ccc(Br)s1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21526031,15280 -241734,COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.17125808,18675 -241743,COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)ccc1OCCC(C)C,0,0.3744941,6563 -241746,COCCn1c(O)c(/C=N/NC(=O)CSC(=S)N2CCCC2)c(=O)[nH]c1=S,0,0.22952911,14244 -241749,COc1ccccc1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.0891057,23375 -241751,CCN(CC)C(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.3029625,9662 -241760,N#Cc1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.14735071,20400 -241797,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCc2ccccc2C1,0,0.5482886,2449 -241799,COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.24251533,13334 -241803,COc1ccccc1OCCNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.30337468,9634 -241815,CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1,0,0.07282087,23833 -241818,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)NC1CCCC1,0,0.0632645,23989 -241819,Nc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl,0,0.1643484,19203 -241826,Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)s1,0,0.67002314,1018 -241828,CCc1ccc(N2CC(C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,0,0.2189404,15035 -241838,CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc2c(c1)OCO2,0,0.16083017,19474 -241839,Cc1noc(C)c1COC(=O)c1csc2c1CCC(C)C2,0,0.40668482,5522 -241844,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.15931927,19578 -241849,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2460856,13091 -241858,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3nnc(C4CC4)s3)c2)cc1,0,0.5523844,2366 -241863,COc1ccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.25820065,12288 -241865,CN(C)N(C(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.2770062,11141 -241876,CCCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06476358,23967 -241884,Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)cc1C,0,0.122873366,21903 -241888,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)Nc2cccc(C)c2)cc1,0,0.2528078,12591 -241891,O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.24613526,13087 -241903,COc1ccccc1CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.12673485,21676 -241917,Cc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12,0,0.32980567,8332 -241922,CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09805826,23044 -241926,Cc1ccc(C(=O)NCC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.17654666,18298 -241943,Cc1nc(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)s1,0,0.15287034,20020 -241944,O=C1Cc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2N1,0,0.32490805,8555 -241949,Cc1ccc(CN2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1,0,0.22813621,14355 -241962,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.17749552,18230 -241966,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.08140732,23608 -241979,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,0,0.28686383,10550 -241983,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1c(C)nn(Cc2ccccc2)c1C,0,0.23553978,13800 -241996,NC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.22496168,14584 -241997,COc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1,0,0.38531005,6197 -242000,Cc1cc(C)c(NC(=O)CN(C)C(C)C(=O)N2CCc3ccccc32)c(C)c1,0,0.3491967,7498 -242005,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NCc1ccco1,0,0.15840937,19632 -242008,CCC(C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1)c1ccccc1,0,0.06644203,23942 -242018,CC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCCC3)cc2)c1,0,0.28785706,10497 -242023,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.34840503,7535 -242054,Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.123487465,21870 -242077,Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1,0,0.30761963,9410 -242093,CCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nnc1C1CC1,0,0.08932688,23365 -242094,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCC2)cc1,0,0.290675,10352 -242095,CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)sc(C)c1CC,0,0.15976225,19554 -242136,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1,0,0.15513141,19862 -242140,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC3CCCCC32)cc1,0,0.22165248,14843 -242142,COc1cccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.24758603,12981 -242153,CC1(C2CC2)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O,0,0.18677361,17502 -242167,COc1ccccc1N1CC(C(=O)Nc2nc(C)cs2)CC1=O,0,0.21210949,15512 -242174,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccnn1C1CCCC1,0,0.074050464,23801 -242184,COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.23756224,13677 -242187,Cc1nc(Cc2nnc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)o2)cs1,0,0.2352411,13823 -242189,O=C(NC1CC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.19069825,17219 -242226,COc1ccccc1NS(=O)(=O)c1ccc2oc(SC(C)C(=O)N3CCNC3=O)nc2c1,0,0.26696202,11729 -242232,O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.28110197,10902 -242236,CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1,0,0.3741536,6568 -242248,COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC,0,0.29852062,9929 -242250,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)c(C(C)=O)s3)c2)cc1,0,0.46841985,3962 -242257,CCN(Cc1ccccc1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.16819552,18893 -242259,Cc1ccc(C)c(N2N=C(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CCC2=O)c1,0,0.2479807,12947 -242260,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C(C)NC(=O)c2ccco2)c1,0,0.16913444,18826 -242267,Cc1ccc(-n2nnnc2SCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.19367716,16973 -242273,CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15624627,19789 -242286,CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13620031,21108 -242287,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCC2)c(=O)[nH]c1=O,0,0.18681376,17497 -242322,Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.07713318,23715 -242324,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc3ncsc3c2)c1,0,0.23986918,13522 -242328,CC1(C)NC(=O)N(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1=O,0,0.095026664,23175 -242337,Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.20735916,15861 -242339,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c1,0,0.22395827,14677 -242344,CC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC1CC1,0,0.16460246,19186 -242345,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21,0,0.09077501,23320 -242348,CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1,0,0.07760267,23704 -242370,CC1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O,0,0.09829605,23040 -242373,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccs2)cc1,0,0.12771554,21623 -242384,COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCCCC2)cc1,0,0.48116878,3688 -242390,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1,0,0.37257046,6637 -242409,Cc1cc(OCC(=O)OCC(=O)N2CC(C)CC(C)C2)ccc1Cl,0,0.0840653,23530 -242413,Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.22423601,14652 -242414,Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.07567004,23759 -242423,Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCCC2)cc1,0,0.10847519,22630 -242425,CCOCc1c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)oc2ccccc12,0,0.6559764,1142 -242446,O=C(NCC(c1ccccc1Cl)N1CCCC1)c1ccc(N2CCCC2=O)cc1,0,0.28320512,10773 -242450,O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.15550648,19841 -242463,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1,0,0.21477008,15325 -242468,COCCN(C(=O)C1CCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15162298,20102 -242474,O=C(COc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.23155849,14094 -242481,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(F)c(F)c1,0,0.13715968,21045 -242487,CSc1ccccc1C(=O)OCC(=O)N1CCCC1=O,0,0.07503741,23782 -242507,CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.39753306,5801 -242510,COc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.2227007,14778 -242518,Cc1csc(NC(=O)c2cc3ccccc3o2)n1,0,0.43692714,4694 -242521,CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.11473139,22336 -242526,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20821273,15804 -242528,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC1,0,0.1960262,16784 -242541,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.24261013,13330 -242545,COc1cc(OC)cc(C(=O)NCC(=O)OC2CCCCC2=O)c1,0,0.11300486,22424 -242550,CC1CCC(NC(=O)Cn2cnc3sccc3c2=O)CC1,0,0.18330945,17784 -242555,Cc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1,0,0.24108681,13441 -242571,Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NC1CC1,0,0.13992876,20861 -242583,O=C(CNc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22536083,14559 -242590,COc1ccc(CNC(=O)CN2C(=O)NC(Cc3ccccc3)(c3ccccc3)C2=O)cc1OC,0,0.30045626,9809 -242592,Cc1ccc(C(=O)OCC(=O)NCc2cc(C)c(O)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.22300182,14752 -242593,COCCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16459632,19188 -242597,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NC3CCCCC3)C2=O)cc1C,0,0.20052794,16431 -242601,Cc1ccc(OCCNc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,1,0.22875673,14299 -242615,CN(C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccccc1,0,0.14717042,20406 -242616,O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NCC1(N2CCOCC2)CCCCC1,0,0.13718529,21042 -242630,COCc1ccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.14003472,20858 -242643,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O,0,0.19822629,16615 -242676,N#Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1,0,0.1775141,18225 -242679,CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.14994776,20224 -242707,COc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2Cc2ccccc2)cc1,0,0.18340887,17771 -242716,COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1OC,0,0.20721063,15874 -242726,Cc1cccnc1NC(=O)CSc1ccc2c(c1)OCCO2,0,0.27532554,11247 -242760,CCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c(=O)[nH]c1=O,0,0.11982398,22074 -242770,Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.17751145,18226 -242776,Cc1csc(=O)n1CC(=O)OCC(=O)NC(C)c1ccc(F)cc1,0,0.14231093,20739 -242791,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccccn1,0,0.27792737,11088 -242810,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.31500632,9057 -242820,Cc1noc(C)c1COc1ccc(C(=O)N2CC(C)CC(C)C2)cc1,0,0.12251169,21927 -242826,COc1cccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1,0,0.19644374,16749 -242827,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,0,0.38564852,6189 -242831,CCC(C)n1c(SCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc2c1=O,0,0.058494627,24049 -242861,COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.120885074,22023 -242865,CCc1noc(C)c1C(=O)Nc1nc2c(F)cc(F)cc2s1,0,0.5986398,1751 -242878,COc1cc(C(=O)OCc2cccc(OC)c2OC)ccc1OCC(=O)N1CCOCC1,0,0.0773357,23710 -242882,Cc1cc(C)c(OCC(=O)NCC(c2ccco2)N2CCCCC2)c(C)c1,0,0.23054478,14164 -242901,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1ccccc1,0,0.17231423,18602 -242914,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.069412835,23894 -242919,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.122708306,21912 -242940,CCC1(C)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.1306189,21441 -242949,COc1ccc(C(CNC(=O)CNC(=O)c2cccc(C)c2)N2CCCCC2)cc1,0,0.15399893,19938 -242956,COCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15819642,19650 -242960,NC(=O)c1ccc(Cn2c(C(=O)c3ccc(Cl)cc3)c3ccccc3[n+]2[O-])cc1,0,0.41113767,5390 -242972,CCOc1c2ccccc2nn1CCOC,0,0.40629104,5533 -242980,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.1772558,18249 -242983,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.16823716,18888 -243002,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1,0,0.19164874,17149 -243014,Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.18214472,17867 -243023,CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.11672033,22247 -243027,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.15683348,19738 -243054,CCc1cc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)sc1C,0,0.3195998,8789 -243063,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.2455879,13119 -243068,COc1cc(OC)cc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.39394182,5923 -243074,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1,0,0.23502226,13843 -243079,CCC(=O)c1ccc(OCC(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1,0,0.26854214,11636 -243095,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.32272655,8648 -243130,CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.095542625,23151 -243138,CCC(C)c1ccccc1N1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1=O,0,0.10480361,22784 -243203,O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.3022259,9707 -243240,COc1cccc(CC(=O)OCC(=O)NCCc2ccc(F)cc2)c1,0,0.13757418,21016 -243260,Nc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.060395844,24022 -243273,CCc1noc(C)c1C(=O)N1CC(C)SC1=Nc1ccc(Cl)cc1,0,0.34029153,7863 -243276,CCN(C(=O)CSc1nnc(C)n1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.024151912,24168 -243284,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(=O)Nc1ccc(OC)cc1,0,0.17169888,18641 -243289,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2,0,0.36709273,6843 -243290,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCC2=O)cc1,0,0.24269234,13322 -243299,CCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.14164576,20770 -243301,CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12891655,21542 -243304,COC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.1312346,21408 -243332,Cc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)n1,0,0.20957941,15713 -243342,COCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.20292248,16232 -243356,COCCN(C(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12955117,21498 -243360,CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccco1,0,0.20480885,16062 -243361,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2522736,12631 -243364,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1,0,0.17705162,18261 -243387,O=C(Cn1c(=O)cnc2ccccc21)NNC(=O)c1ccccc1Cl,0,0.20408662,16119 -243397,COCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13810292,20977 -243400,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.21427138,15358 -243406,O=C(CC1CCCC1)NNC(=O)c1ccc(Br)cc1,0,0.23606797,13764 -243427,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.36147833,7040 -243434,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1,0,0.16067696,19476 -243455,CC1CC1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1604199,19492 -243456,CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Br)cc1,0,0.2406893,13465 -243459,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1,0,0.13846947,20949 -243460,Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1,0,0.10246359,22882 -243461,CCOC(=O)C1=C(COC(=O)c2sccc2C)NC(=O)NC1C,0,0.20152645,16356 -243502,Cc1ccccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.0812689,23613 -243510,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.18621436,17548 -243518,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc2c(c1)OCCO2,0,0.2884037,10466 -243523,Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)n1,0,0.51799417,2965 -243541,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)cc1Cl,0,0.40542316,5561 -243551,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1,0,0.14957948,20254 -243557,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,0,0.50641793,3195 -243570,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(C)C1=O,0,0.12954679,21499 -243571,CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)NCC1CCCO1,0,0.2137038,15401 -243575,COc1ccccc1OCCNC(=O)c1ccccc1OCc1c(C)noc1C,0,0.42542204,5002 -243581,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccccc2C(C)CC)C1,0,0.16472724,19179 -243595,Cc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.058046646,24051 -243597,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.2006662,16419 -243608,O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.11120179,22521 -243639,COc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.28511715,10661 -243646,CCOC(=O)C1=C(COC(=O)/C=C/c2cccc(Br)c2)NC(=O)NC1C,0,0.33178467,8234 -243647,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c(C)c1,0,0.19635698,16752 -243648,CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1,0,0.14508276,20543 -243658,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)C2CCCCC2C1=O,0,0.15017338,20208 -243673,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1,0,0.52410287,2849 -243694,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1,0,0.2704767,11539 -243698,COc1cccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c1,0,0.13680808,21077 -243701,CCOC(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.20309892,16214 -243712,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.10323487,22847 -243714,CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)NC1CCCCC1C,0,0.71704346,693 -243721,Cc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.28960863,10407 -243768,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11780229,22188 -243794,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C)CC1,0,0.10527324,22766 -243806,CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OCC,0,0.11839575,22152 -243863,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1ccc(C)cc1,0,0.37720996,6468 -243881,CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc(F)cc1Cl,0,0.23150393,14100 -243883,COC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.07094682,23873 -243889,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cn1,0,0.28280157,10797 -243895,Cc1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C,0,0.11766594,22198 -243897,O=C(CCC(=O)N1CCOCC1)NCCc1ccc(F)cc1,0,0.046071306,24130 -243906,CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.080044314,23654 -243909,CCOC(=O)Cc1csc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)n1,0,0.10710039,22692 -243919,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.109556206,22588 -243925,CCOc1ccc(OCCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.09512367,23170 -243927,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1,0,0.47014883,3923 -243946,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OCC,0,0.5319083,2708 -243955,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1,1,0.152543,20044 -243993,COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1,0,0.08590411,23477 -244000,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)nc1,0,0.36404288,6932 -244027,COc1cc(OC)cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.3212038,8707 -244043,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.2694778,11591 -244058,Cc1c(C(=O)NC2CC2)oc2ccccc12,0,0.26617908,11772 -244062,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)c2ccccc2Cl)cc1C,0,0.22694166,14451 -244065,O=C(CCNC(=O)c1ccc(Br)cc1)NCCCN1CCOCC1,0,0.12963955,21492 -244073,CC(C)c1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.19246504,17070 -244082,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)CC1,0,0.15457095,19902 -244092,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCCCCCC1,0,0.13549584,21158 -244114,COc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.18340184,17774 -244126,CCOc1ccc(OCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.14747883,20394 -244130,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1,0,0.38292027,6275 -244142,Cc1cccnc1NC(=O)CNC(=O)C1CCCCC1,0,0.15678942,19744 -244149,CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Cc1ccccc1,0,0.1552286,19856 -244167,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.18215156,17866 -244169,COc1cccc(NC(=O)CN(C)C(=O)CC2CCCC2)c1,0,0.15206869,20075 -244170,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1,0,0.12770079,21626 -244176,COCCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.070933424,23875 -244177,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(F)c(F)c1F,0,0.15659113,19761 -244181,Cc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1O,0,0.11461974,22351 -244206,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1,0,0.19421257,16918 -244213,Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.20907176,15746 -244218,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.17518064,18394 -244220,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OCC,0,0.29210648,10284 -244227,Cc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1,0,0.14568926,20506 -244228,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cs1,1,0.30373886,9621 -244244,COc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1,0,0.1698691,18764 -244247,CC(OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.53770536,2601 -244250,CC1CCN(C(=O)C(C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1,0,0.14863065,20325 -244255,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1nc2ccccc2s1,0,0.15931651,19579 -244266,COc1ccc(C(CNC(=O)c2cc3c(s2)CCC(C)C3)N2CCOCC2)cc1,0,0.37167698,6669 -244306,O=C(COc1ccc(Cl)c2cccnc12)N1CCOCC1,0,0.14844434,20332 -244322,CNc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1,0,0.26724166,11717 -244365,Cc1cc(C)cc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c1,0,0.30482647,9560 -244376,COc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(OC)c1,0,0.16832803,18884 -244380,COc1cc(/C=C/C(=O)OCC(=O)N2CCCC2)cc(OC)c1OC,0,0.31216976,9197 -244386,CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N1CCCC1,0,0.09617377,23119 -244412,CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccnc3)c2)cc1,0,0.31738088,8925 -244423,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cccc(Cl)c1,0,0.2586909,12245 -244432,COc1ccc(C(=O)N(C)Cc2ccccc2F)cc1S(=O)(=O)N1CCCC1,0,0.20769121,15843 -244444,Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCCC1,0,0.28658968,10572 -244454,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1,0,0.16700843,18989 -244485,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.17724368,18250 -244486,COc1ccccc1C(=O)NCCC(=O)NC1CCC(C)CC1,0,0.12676935,21673 -244507,CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)C1CCCCC1,0,0.13225052,21352 -244534,Cc1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1C1CC1,0,0.05620653,24066 -244540,CCOc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,0,0.22068362,14912 -244569,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc2c(s1)CCC2,0,0.18340611,17772 -244574,CCCCN(C(=O)C1CC(=O)N(c2ccc(CC)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06882361,23909 -244579,CC(Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(N)=O,0,0.16562086,19095 -244587,Cc1cnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1,0,0.5433361,2516 -244592,COc1ccc(C(=O)OC(C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.0761285,23747 -244595,CC(=O)c1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.16411228,19224 -244609,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.14133438,20789 -244611,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.124355525,21820 -244639,Cc1c(C(=O)NCc2ccco2)oc2c(Cl)cccc12,0,0.35070848,7436 -244672,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCC2)ccc1OCC#N,0,0.09620793,23118 -244685,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.18674667,17507 -244690,CC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)c(F)c1,0,0.30536294,9532 -244705,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1F,0,0.21012487,15659 -244750,COc1ccc(OC)c(C(=O)COC(=O)COc2ccccc2F)c1,0,0.24142289,13418 -244770,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Br)cc1Br,0,0.08698588,23439 -244782,CCCc1ccc(NC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.22253646,14790 -244808,CCC(CC)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.17934601,18064 -244831,O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,0,0.20256306,16256 -244835,CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.1507447,20169 -244838,O=C(COC(=O)/C=C/c1ccc(F)cc1)NCc1cccs1,0,0.16842149,18877 -244850,CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccncc2)cc1,0,0.24452369,13187 -244858,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)cc1C,0,0.24575756,13106 -244859,COc1ccc(NC(=O)CN(C)CC(=O)NC2CCCCC2C)cc1,0,0.18543012,17611 -244867,COC(=O)c1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1,0,0.16305648,19297 -244877,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2162088,15196 -244882,COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.18999119,17271 -244885,O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2,0,0.22302388,14748 -244895,COc1ccc(OCCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.2418765,13389 -244897,NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)c2ccccc12,0,0.20252895,16262 -244902,O=C(OCC(=O)N1CCCCC1)c1n[nH]c(=O)c2ccccc12,0,0.12754492,21634 -244913,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.41176486,5368 -244917,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.36758322,6826 -244920,Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C,0,0.17379284,18493 -244921,CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1,0,0.25824085,12285 -244930,Cc1nc2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2s1,0,0.13216841,21355 -244932,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.17173845,18636 -244935,COc1ccccc1COC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.10544213,22754 -244937,O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(C(F)(F)F)cc1,0,0.174853,18424 -244943,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)c1C,0,0.19273783,17051 -244951,CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.20651813,15929 -244953,O=C(NCC(c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19461346,16890 -244959,Cc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.2489288,12874 -244975,CCC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,0,0.13917452,20902 -244995,O=C(Nc1ccc2c(c1)OCO2)C1CC1(Cl)Cl,0,0.14716788,20407 -245005,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c(C)c1,0,0.12262347,21917 -245006,COc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.23980281,13526 -245021,CC1CCCC(NC(=O)CSc2nncs2)C1C,0,0.14175768,20761 -245026,Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.23179846,14077 -245033,CC1CCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.122957915,21899 -245034,CCNC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.27132088,11484 -245052,CC(C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)NCc1ccco1,0,0.17906033,18085 -245086,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(Cl)ccn2)c1,0,0.38992378,6054 -245088,Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)c1C,0,0.2597125,12164 -245090,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,0,0.14317381,20677 -245091,CCc1cc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc(=O)oc2cc1O,0,0.27010608,11561 -245105,O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)NNC(=O)c1ccccc1,0,0.10741988,22678 -245107,Cc1c(Cl)cccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccc(F)cc1,0,0.29868716,9919 -245110,Cc1nnc(SC(C)C(=O)N(C)C2CCCCC2)n1N,0,0.094220385,23200 -245145,CC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(C3CCCCC3)C2=O)cc1,0,0.109603025,22586 -245153,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.12781489,21619 -245160,CCCn1c(N)c(C(=O)CSc2nnc3n2CCCCC3)c(=O)[nH]c1=O,0,0.11317948,22413 -245170,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCCCO2,0,0.22924393,14269 -245172,CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1,0,0.26843032,11644 -245178,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.1514776,20115 -245182,O=C(NC(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1,0,0.17308733,18551 -245222,Cc1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1099058,22572 -245230,CC(Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.16535154,19117 -245241,O=C(O)c1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1O,0,0.14078099,20816 -245293,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1C,0,0.23526962,13820 -245313,CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O,0,0.09378585,23216 -245337,CC(=O)c1ccc(OCC(=O)OCc2cc(-c3ccco3)on2)cc1,0,0.2464237,13064 -245339,Nc1c(C(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c(=O)[nH]c(=O)n1C1CC1,0,0.4011243,5699 -245342,COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCC3)c2c1,0,0.6429889,1257 -245344,COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C,0,0.32901463,8362 -245348,O=C(CSc1ncnc2sccc12)NCc1ccc2c(c1)OCO2,0,0.2061996,15960 -245356,Cc1nc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)c2c(C)c(C)sc2n1,0,0.31925064,8809 -245357,O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.0889552,23380 -245362,CCS(=O)(=O)c1ccc2oc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2c1,0,0.2423211,13345 -245368,CN(CC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc(Br)s1,0,0.18248504,17843 -245369,CN(Cc1cccnc1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl,0,0.25284058,12585 -245387,O=C(OCC(=O)N1CCCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.2037826,16151 -245401,COc1cc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(OC)cc1Cl,0,0.18895106,17345 -245408,C/C(=N\OCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccc2c(c1)OCO2,0,0.20523039,16032 -245410,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3CCOCC3)CC2)c(C)c1,0,0.14644863,20452 -245428,CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.13536812,21169 -245445,COc1cc(C)c(NC(=O)COc2ccc3c(c2)CCC3)cc1OC,0,0.43207923,4839 -245450,COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NC1CC1,0,0.37519002,6544 -245451,CCC1(C)NC(=O)N(NC(=O)C(C)Oc2ccc(F)cc2)C1=O,0,0.07037357,23883 -245498,CCNc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,0,0.17621756,18322 -245503,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1,0,0.3200721,8759 -245507,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.29323307,10208 -245518,CCc1ccccc1NC(=O)CNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,0,0.17416482,18468 -245524,Cc1ccc(C(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2)cc1,0,0.15286854,20021 -245540,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.22481845,14595 -245544,CCn1c(Cc2ccccc2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.12741596,21642 -245551,CCNC(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCOCC1,0,0.23635988,13745 -245553,O=C(COc1ccccc1)OCc1cc(-c2ccco2)on1,0,0.2045341,16080 -245557,CCOc1cc(C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)ccc1OC,0,0.3801431,6362 -245560,Cc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)c(C)n1C1CC1,0,0.15945503,19571 -245569,CC(=O)N(C)Cc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.083616205,23546 -245575,Cc1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1,0,0.079127416,23679 -245583,C=CCn1cnnc1SCC(=O)NCC1COc2ccccc2O1,0,0.13464974,21214 -245595,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(OC(F)F)cc1,0,0.21459694,15333 -245609,CCOC(=O)C1=C(COC(=O)CCc2ccc(F)cc2)NC(=O)NC1C,0,0.13914198,20904 -245616,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCCCC1,0,0.17873712,18111 -245621,CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1cccs1,0,0.16159807,19412 -245622,CC(C(=O)Nc1ccccc1C#N)N1C(=O)NC2(CCCCCC2)C1=O,0,0.19188307,17125 -245623,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1,0,0.6020307,1717 -245625,Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccccc3F)c2)c(=O)n(-c2ccccc2)n1C,0,0.118081816,22175 -245648,CC(C)(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.24723819,13011 -245656,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)cc1,0,0.15015838,20209 -245666,O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC1CCS(=O)(=O)C1,0,0.2375602,13678 -245689,COc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.24297929,13295 -245715,CC(OC(=O)CN1C(=O)NC2(CCCCC2C)C1=O)c1ccccc1,0,0.18966226,17292 -245731,CC1CN(S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)CC(C)O1,0,0.1874872,17445 -245742,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1,0,0.2572763,12340 -245768,CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCCCC2)cc1,0,0.18720432,17472 -245772,O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.2222219,14807 -245794,CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.099741384,22992 -245802,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(S(C)(=O)=O)cc1,0,0.24459025,13183 -245809,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NC1CCCCC1,0,0.10408996,22820 -245833,CC(Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCNC1=O,0,0.15856461,19626 -245869,Nc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)s1,0,0.066268705,23948 -245875,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl,0,0.14943449,20266 -245882,COc1ccc(CC(=O)NNC(=O)c2cc(Cl)ccc2OC)cc1,0,0.33265373,8200 -245883,Cc1ccc(C(=O)NNC(=O)c2cc(C)nc3ccccc23)cc1,0,0.5520681,2373 -245888,COCC(C)n1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O,0,0.22744174,14407 -245889,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1c(F)cccc1F)C2=O,0,0.14131458,20790 -245901,CCOc1ccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1,0,0.26416466,11900 -245924,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/c3ccc[nH]3)cc2)c(Br)c1,1,0.67048234,1015 -245927,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.14367881,20643 -245943,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1,0,0.08530629,23494 -245946,COc1cccc(-n2cnnc2SCC(=O)NC2CC2)c1,0,0.25897792,12220 -245951,Cn1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.10193335,22907 -245993,O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12,0,0.74780595,526 -245994,N#Cc1c(/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)sc2c1CCCC2,0,0.6259903,1430 -245997,O=C(COC(=O)c1c(F)cccc1F)NCc1ccc2c(c1)OCO2,0,0.24773265,12971 -246006,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1,0,0.28754058,10517 -246011,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.18577962,17582 -246014,Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCCCC1,0,0.21366273,15404 -246046,Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)CC2)c1C,0,0.05201454,24100 -246048,COc1cccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1,0,0.100522794,22964 -246053,O=S(=O)(Nc1cccc2ncccc12)c1cccc(C(F)(F)F)c1,0,0.54003423,2563 -246065,CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O,0,0.4119995,5360 -246077,COc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1OC,0,0.09793641,23047 -246090,O=C(NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.058813803,24045 -246091,CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)sc2c1,0,0.27375928,11326 -246104,COc1ccc2nc(NC(=O)CCNC(=O)c3ccco3)sc2c1,0,0.22185889,14830 -246109,CCc1onc(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.25347286,12546 -246110,COc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0,0.14156255,20773 -246115,NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1,0,0.15384664,19948 -246138,CCCCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(OCC)cc1,0,0.22647113,14494 -246155,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(C(=O)c2cccs2)CC1,0,0.12139511,21987 -246156,CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.104721166,22790 -246158,Cn1nc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc2c1=O,0,0.061558135,24009 -246159,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)NC2(CCCCC2C)C1=O,0,0.0768966,23725 -246160,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.2371434,13695 -246168,CCc1cccc(C)c1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.16693841,18996 -246187,CN(Cc1cccc(F)c1)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.18203759,17880 -246193,CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(C)nc2sc(C)c(C)c12,0,0.19003569,17265 -246234,O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OCCO2,0,0.3412477,7824 -246260,Cc1ccc(S(=O)(=O)N(C)N=O)cc1,0,0.37009594,6729 -246278,Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.12697609,21664 -246293,COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(C)(Cc2ccc(OC)c(OC)c2)C1=O,0,0.11898381,22121 -246301,COc1cc(OC)c(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1Cl,0,0.20156655,16351 -246310,COC(=O)c1c(C(=O)c2ccc(Br)cc2)n(C)c2ccccc12,0,0.55590945,2305 -246311,CCOC(=O)C(Cc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.18297505,17808 -246319,Cc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)c(OC(F)F)c1,0,0.37934506,6391 -246322,Brc1ccccc1-c1nc2c3ccccc3ncn2n1,0,0.6252521,1443 -246331,Cc1c(Cl)cccc1NC(=O)CNC(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.3819798,6299 -246342,Cc1cc(Cl)ccc1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21,0,0.31030798,9282 -246345,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.27195516,11431 -246346,Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccccc2F)CC1,0,0.35675552,7204 -246349,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.20041686,16447 -246377,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCC(c1ccco1)N1CCCC1,0,0.12039786,22050 -246389,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(C)c4ccccc4)CC3)c(Cl)cc12,0,0.2934697,10195 -246391,O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccccc1,0,0.19770828,16652 -246394,Cc1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)nc1,0,0.44787234,4450 -246403,CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.24406211,13222 -246425,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.19596928,16790 -246435,COc1cccc(C(=O)NOCc2ccccc2)c1OC,0,0.24894145,12872 -246445,Cc1ccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)cc1C,0,0.16353317,19259 -246458,O=C(COC(=O)c1ccco1)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.1652557,19132 -246462,COc1cccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.15825269,19644 -246468,COc1cc(CNC(=O)c2cc(C(=O)NCc3cc(OC)cc(OC)c3)n(C)n2)cc(OC)c1,0,0.4386886,4651 -246469,Cc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1,0,0.4974188,3378 -246485,Cn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2c1=O,0,0.27365297,11335 -246497,Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(F)cc1,0,0.10997553,22569 -246507,CCOc1ccc(C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23)cc1OCC,0,0.1223564,21936 -246522,O=C(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)s1,0,0.12503448,21783 -246534,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1cccc2ccccc12,0,0.23131865,14112 -246546,CCOc1ccccc1OCCCC(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.2451691,13146 -246553,Cc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.25535563,12442 -246572,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCC2)CC1,0,0.13585705,21129 -246573,O=C(Cc1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.20169795,16337 -246574,Cc1cccc(NC(=O)CN2CCN(CC(=O)NCC3(N4CCCCC4)CCCCC3)CC2)c1C,0,0.08597898,23476 -246588,NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)c2ccccc12,0,0.20252895,16263 -246594,Cc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.1926402,17059 -246596,COC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.14260645,20718 -246603,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.11952991,22091 -246612,O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(Cc2ccccc2F)CC1,0,0.30321315,9645 -246634,Cc1cc(C(=O)NNC(=O)Cc2ccc(Cl)c(Cl)c2)c(C)o1,0,0.310978,9250 -246645,CCN(CC)c1ccc(C(=O)NNC(=O)CNC(=O)c2ccco2)cc1,0,0.088786185,23384 -246652,O=C(COc1ccc(Cl)cc1Br)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18206887,17875 -246658,Cc1ccc(C)c(NC(=O)CSc2nc(C)cs2)c1,0,0.24400026,13225 -246671,Cc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.24006037,13507 -246678,COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.15879075,19617 -246682,CN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1F,0,0.33518076,8089 -246685,Cc1cccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)c1,0,0.19526416,16841 -246696,CCc1ccc(/C(C)=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.47817016,3753 -246703,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)cc1,0,0.30073318,9798 -246704,O=C(Cc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1,0,0.18553227,17604 -246715,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1,0,0.26784614,11679 -246728,COc1ccccc1NC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1,0,0.3619778,7019 -246733,Cc1cc(C)c(NC(=O)c2ccc3nccnc3c2)c(C)c1,0,0.5572633,2282 -246743,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccccc1,0,0.22952278,14245 -246763,COc1ccccc1C(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1,0,0.17230125,18604 -246767,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NNC(=O)c2ccccc2F)C(C)C)c1,0,0.092949525,23242 -246780,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.15149361,20114 -246782,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.20534396,16025 -246787,COc1ccc(CCNC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.17432868,18458 -246799,CCN(C(=O)COC(=O)C1=COCCO1)c1ccccc1,0,0.14111623,20801 -246800,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.33349884,8170 -246810,O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(OCc2ccccc2)cc1,0,0.21041909,15637 -246817,COc1ccc(CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC,0,0.078430824,23692 -246825,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cn1,0,0.2043118,16105 -246827,CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1nc2ccccc2[nH]1,0,0.30766848,9409 -246831,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCCC1,0,0.2553429,12443 -246838,CN(C)c1cccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c1,0,0.13099194,21422 -246847,CC(Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13475908,21203 -246849,COCC(C)n1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C,0,0.38582954,6178 -246880,NC(=O)c1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.10292636,22861 -246883,Cc1nnc(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)n1C,0,0.07078711,23877 -246898,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1Cl,0,0.43789184,4673 -246899,CC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.18026955,18000 -246901,COc1cccc(NC(=O)COC(=O)CCC2CCCC2)c1,0,0.1284985,21573 -246902,O=C(COC(=O)Cc1ccc(Br)cc1)NC1CC1,0,0.1524641,20048 -246916,COc1cc(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1OC,0,0.23919852,13564 -246919,CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)Cc1cccc(F)c1,0,0.13384053,21264 -246931,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.3594007,7125 -246934,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccnc3)cc2)cc1,0,0.30964217,9313 -246940,COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.2611048,12079 -246969,CC1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(F)cc1,0,0.50968146,3144 -246973,O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CCCC1,0,0.1402415,20850 -246978,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1,0,0.08117941,23617 -246979,O=C(COC(=O)/C=C/c1cccc(F)c1)NC1CCCC1,0,0.16293685,19307 -246990,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.19745426,16676 -246993,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccc(F)cc1)C2=O,0,0.0986777,23019 -247003,COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc1,0,0.38556135,6191 -247018,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.19363542,16979 -247020,O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.2645291,11875 -247041,CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.23373011,13926 -247048,CC(=O)Oc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC(C)=O)c1OC(C)=O,0,0.17240316,18596 -247080,CC(NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccs1,0,0.30288193,9665 -247086,CC(C)(C)NC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.23711164,13700 -247087,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1Cl,0,0.362189,7011 -247088,O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccc(Cl)cn1,0,0.20831174,15798 -247096,CN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1,0,0.07316703,23828 -247112,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1,0,0.2389019,13590 -247133,O=C(NCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21032009,15644 -247142,O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.5147546,3039 -247149,CC(C)N(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.076495305,23735 -247191,CCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.23846255,13623 -247239,O=C(Nc1ccc2c(c1)OCO2)c1cnc(Cl)c(Cl)c1,0,0.31185976,9218 -247255,CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1,0,0.46735182,3997 -247271,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.23061156,14160 -247275,CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2,0,0.1424071,20729 -247279,COc1ccccc1C(=O)NCC(=O)OCC(=O)N1CC(C)OC(C)C1,0,0.055258527,24075 -247284,COc1ccc(CN(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1,0,0.1386884,20935 -247326,CC1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.5205552,2916 -247327,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.113448925,22404 -247336,N#Cc1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.20251863,16265 -247339,O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1293922,21513 -247347,Cc1ccccc1OCC(=O)OCC(=O)c1ccc[nH]1,0,0.1605197,19487 -247350,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.17830697,18143 -247354,CN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1,0,0.17153493,18652 -247395,O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccnc1,0,0.23011582,14199 -247398,Cc1c(NS(=O)(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.10080372,22954 -247401,Cc1cc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)ccc1Br,0,0.12335777,21881 -247405,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ncsc2c1,0,0.48534253,3599 -247408,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCCOc2ccc(F)cc2)cc1,0,0.22932526,14263 -247417,CCCN(CC1CC1)C(=O)COC(=O)c1oc2c(F)cccc2c1C,0,0.21584885,15229 -247423,COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1cccc(C(C)=O)c1,0,0.4143738,5298 -247441,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.32525268,8542 -247443,COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ccc1C,0,0.45442316,4298 -247469,CC(OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)NC1(C#N)CCCCC1,0,0.12699772,21663 -247480,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1S(N)(=O)=O,0,0.22504099,14576 -247487,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2)c1C,0,0.32211888,8674 -247493,O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCN1CCOCC1,0,0.40671054,5519 -247495,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.40737987,5500 -247503,CC(NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.15901172,19604 -247508,Cc1noc(C)c1C(=O)Nc1nc(-c2cccs2)cs1,0,0.42522702,5008 -247510,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)cc1,0,0.21680817,15159 -247562,CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O,0,0.105089016,22774 -247572,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1cccnc1,0,0.055229906,24076 -247582,CC(NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.16731997,18965 -247593,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)CC2)cc1,0,0.0814872,23607 -247597,COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.23803098,13649 -247600,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1cccs1,0,0.15770736,19685 -247601,NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.18481188,17664 -247606,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1529162,20017 -247608,Cc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.1931106,17025 -247610,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NC1CCCC1,0,0.14290114,20696 -247616,Cc1cc(C)n2nc(SC(C)C(=O)N3CCCC3)nc2n1,0,0.19071572,17217 -247622,COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cn1,0,0.6884263,892 -247625,COCCCn1c(SCC(=O)N2CCOCC2)nc2cc(Cl)ccc2c1=O,0,0.13830975,20957 -247632,COc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1,0,0.30611473,9484 -247633,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,0,0.08387525,23540 -247640,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20400462,16131 -247669,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1,0,0.1401257,20856 -247670,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.20713226,15883 -247676,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O,0,0.34824544,7546 -247688,COc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.5336749,2668 -247718,Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1,0,0.20952016,15717 -247722,Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.07565246,23761 -247723,CCC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.17829943,18144 -247728,COc1cc(C(=O)NNC(=O)CCOc2cccc(Br)c2)cc(OC)c1OC,0,0.32940844,8347 -247730,CCCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCC,0,0.20368421,16159 -247732,Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O,0,0.23975097,13531 -247735,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1,0,0.26395214,11915 -247737,Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.22088146,14902 -247744,CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)ccc1OC,0,0.28841504,10463 -247757,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN(C)Cc2cccc(F)c2)c1,0,0.34100303,7831 -247765,CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3cccc(C)c3n2)c(=O)[nH]c1=O,0,0.11877429,22133 -247771,CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.097563446,23068 -247778,O=C(COc1ccccc1Cc1ccccc1)Nc1cccnc1,0,0.13824458,20966 -247784,CCCCOc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.30076477,9795 -247802,COc1cc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)cc(OC)c1OC,0,0.6713777,1009 -247805,CN1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.14741747,20396 -247831,N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.15037964,20196 -247834,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccs2)c1,0,0.22484058,14591 -247855,O=C(O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2Br)c1,0,0.22135046,14866 -247858,CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.3634966,6948 -247862,COc1ccccc1N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1,0,0.5190722,2941 -247863,CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(N)=O)cc1,0,0.17067817,18707 -247869,CC(C)c1ccc(C2(C)NC(=O)N(C(C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,1,0.37106332,6691 -247882,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2276255,14398 -247895,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3C)CC2)cc1C,0,0.14681897,20429 -247899,CC1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.28323272,10772 -247903,CN(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.630246,1375 -247932,COc1ccc(-c2cc(C(=O)NC(C)c3ccccn3)c3ccccc3n2)cc1OC,0,0.64231586,1269 -247934,COc1ccc(OC)c(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.45496044,4291 -247954,CCNc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)s1,0,0.13536945,21168 -247958,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.086277284,23462 -247963,O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cccc(Br)c1,0,0.09812821,23042 -247965,Cc1cccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.159693,19559 -247990,COCCCN(C(=O)c1cc(C)oc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19777898,16645 -247992,O=C(NCc1ccccc1CN1CCCCC1)c1ccccc1N1CCCC1=O,0,0.18059275,17968 -247998,COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1,0,0.14672746,20439 -248000,CCC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.20067252,16418 -248001,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.28054368,10937 -248004,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1,0,0.1911015,17192 -248045,CCCCn1c(N)c(N(CC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O,0,0.13472134,21209 -248050,O=C(COc1ccc(Cl)cc1Br)NCC(c1ccco1)N1CCCC1,0,0.27674517,11157 -248056,COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1OC,0,0.21046267,15631 -248059,CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1,0,0.06330917,23987 -248069,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.08262658,23587 -248074,COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1,0,0.14677814,20433 -248082,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)n(C)c1=O,0,0.06342423,23984 -248093,CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc1,0,0.14496984,20550 -248095,CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1)OCO2,0,0.20471098,16070 -248097,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(s1)CCCC2,1,0.24861653,12895 -248106,CC(C)C(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1nc2ccccc2[nH]1,0,0.22264755,14781 -248115,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.3407726,7845 -248121,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)=O)cc2)ccc1N1CCOCC1,0,0.36796933,6812 -248154,COc1cc(OC)cc(C(=O)NCC(=O)OCc2ccc(Cl)c(Cl)c2)c1,0,0.22815828,14353 -248163,CCCc1cc(C(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)sc1C,0,0.2129366,15458 -248164,CC(C)(C)c1cc(CCC(=O)NNC(=O)c2ccncc2)cc(C(C)(C)C)c1O,0,0.29136282,10319 -248186,COc1ccccc1NC(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.33096817,8276 -248197,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)s1,0,0.23706485,13702 -248200,Cc1[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc1Cc1ccccc1,0,0.22444369,14629 -248213,O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.15284012,20026 -248230,CC(OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.17467621,18435 -248252,Cc1ccc(S(=O)(=O)N(CCC(=O)NCC(c2ccccc2)N(C)C)c2ccccc2)cc1,0,0.36808026,6805 -248256,CC(C)CN(C(=O)CSc1ncnc2ccccc12)C1CCS(=O)(=O)C1,0,0.14359246,20653 -248264,CN(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13727489,21035 -248265,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1,0,0.14847872,20331 -248285,CC(OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23495938,13848 -248292,CC(=O)CCc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1,0,0.20718616,15875 -248295,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC2=O)c1C,0,0.13599107,21119 -248301,CCN(CC(=O)Nc1ccc(Br)cc1F)CC(=O)NC1CCS(=O)(=O)C1,0,0.170019,18752 -248345,CC1CCCN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C1,0,0.18229473,17857 -248347,CCOc1ccc(C(C)NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1OCC,0,0.3994081,5751 -248350,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N(C)C)cc1,0,0.18687864,17490 -248365,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.1469008,20424 -248396,O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.05972806,24031 -248404,CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)CC1,0,0.08865819,23390 -248423,CCCn1c(N)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c(=O)n(C)c1=O,0,0.08252879,23588 -248439,Cc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C,0,0.21495314,15308 -248459,CCCCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.10032217,22970 -248464,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12489453,21791 -248470,N#CC1(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)CCCCC1,0,0.27370155,11330 -248483,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16476801,19174 -248503,CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.07053409,23882 -248505,CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.14572473,20505 -248556,Cc1cccc2sc(NC(=O)CCNC(=O)c3ccco3)nc12,0,0.22792871,14371 -248621,C/C(=N\NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(C)cc1,0,0.5616483,2217 -248625,CCCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1,0,0.25587583,12416 -248631,O=C(Nc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.27166563,11455 -248636,Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,0,0.14563984,20511 -248637,Cc1ccc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)c(Cl)c1,0,0.24812834,12935 -248648,O=C(OCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15418251,19927 -248658,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.12731119,21647 -248661,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1,0,0.19381511,16956 -248663,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc(Cl)c1Cl,0,0.18576013,17585 -248700,Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1,0,0.27336118,11352 -248701,Cc1cccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.18181382,17894 -248717,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1nc2ccccc2[nH]1,0,0.36798432,6810 -248742,Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)c1,0,0.24297385,13296 -248788,COc1cc(NC(=O)CSCC(=O)N(C)C2CCCCC2)cc(OC)c1,0,0.087869,23418 -248810,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.16040842,19495 -248811,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1,0,0.6716303,1008 -248827,CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)on2)cc1,0,0.26413643,11904 -248832,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.33308628,8184 -248863,O=C(CCNS(=O)(=O)c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16322179,19282 -248864,O=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1,0,0.42084727,5121 -248878,COc1cc(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.23207071,14052 -248894,CCc1ccccc1OCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14539249,20526 -248902,CCc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1,0,0.20980772,15698 -248905,CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.4175353,5211 -248912,COc1cc(CN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)ccc1OC(F)F,0,0.23194574,14061 -248914,O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.13844769,20952 -248924,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1cccs1,0,0.33730656,7985 -248942,N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O,0,0.08737094,23426 -248945,CC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.11829576,22158 -248953,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)n1,0,0.036523018,24156 -248986,CC(c1ccc2c(c1)OCO2)n1c(=S)[nH]c2ccccc2c1=O,0,0.36731726,6838 -248991,Cn1nc(C(=O)NCc2cccc(F)c2)cc1C(=O)NCc1cccc(F)c1,0,0.2803721,10948 -248999,Cc1ccccc1N=C(N)Nc1ccccc1C,0,0.22863418,14314 -249000,CC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.2000567,16478 -249022,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(OC)c(OC)c1,0,0.5790119,1978 -249036,CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(F)cccc3F)C2SC1,0,0.12092476,22019 -249051,NC(=O)C[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.075739644,23757 -249053,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,0,0.12593958,21724 -249055,COc1cc(OC)cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.33803245,7951 -249085,O=S(=O)(c1cccc(F)c1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.21787971,15087 -249090,CN(CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.19969796,16509 -249092,O=C(O)c1ccc([Hg]Cl)cc1,0,0.17316864,18543 -249102,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC,0,0.21446596,15344 -249103,CC1(C)CC(NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC(C)(C)N1,0,0.47766536,3763 -249106,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1,0,0.12582117,21729 -249109,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)Cc1ccccc1,0,0.25642276,12386 -249154,Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O,0,0.09134753,23301 -249160,COc1ccccc1C(CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)N(C)C,0,0.36395165,6935 -249164,CC(=O)c1cccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1,0,0.20537944,16020 -249174,CC1CC(C)CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C1,0,0.39268646,5965 -249177,CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.18983343,17279 -249182,Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.26606917,11783 -249187,COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)c1OC,0,0.1642129,19211 -249201,O=C(COc1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCS(=O)(=O)C1,0,0.22659719,14482 -249203,COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1OC,0,0.42082796,5123 -249228,O=C(CSc1nnnn1C1CC1)N1CCN(c2ccccc2F)CC1,0,0.10239579,22890 -249230,Cc1csc(SCC(=O)N(c2ccccc2)C(C)C)n1,0,0.16361216,19255 -249232,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17535268,18384 -249233,COc1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.17780045,18196 -249243,CC(=O)Nc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.12631994,21710 -249254,O=C(NC1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11173596,22495 -249257,Cc1ccc2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)[nH]c2c1,0,0.1770662,18258 -249259,O=C(NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1,0,0.24297227,13297 -249260,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)c1,0,0.09014156,23338 -249270,CN(CC(=O)Nc1sccc1C#N)S(=O)(=O)c1ccc(F)cc1,0,0.2628153,11982 -249279,CN1C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C(=O)C12CCCCC2,0,0.13977939,20868 -249281,O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19955274,16520 -249285,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)c1,0,0.4099612,5435 -249326,CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.25859368,12253 -249347,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1,0,0.1734117,18525 -249352,CC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.16792695,18918 -249354,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CCCC1,0,0.118225835,22166 -249359,Cc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.104699664,22792 -249370,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.37065315,6707 -249383,Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C2CC2)o1,0,0.21786202,15089 -249386,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc2ccc(F)cc2s1,0,0.29475653,10122 -249388,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.19674845,16730 -249397,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1c(C)noc1C,0,0.18567969,17593 -249411,Nc1c(C(=O)CSc2nccn2-c2cccc(F)c2)c(=O)[nH]c(=O)n1C1CC1,0,0.2478766,12958 -249413,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)n2N)c1,0,0.17890774,18094 -249421,O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)cc1,0,0.19342768,16991 -249424,O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.11959959,22085 -249455,Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C(C)C,0,0.08309522,23574 -249468,O=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.25027537,12775 -249521,CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.35340455,7332 -249522,COc1ccccc1N1CCN(C(=O)C(C)NC(=O)c2ccco2)CC1,0,0.11293413,22428 -249529,CC1CCCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)C1,0,0.12139899,21986 -249533,CN(C)C(=O)c1ccc(NC(=O)COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.09106345,23315 -249536,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2OCC)c(=O)[nH]c1=O,0,0.10011476,22977 -249543,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1,0,0.3190254,8825 -249570,COc1cc(CC(=O)OCC(=O)NC2CCCCC2C)cc(OC)c1OC,0,0.15886799,19611 -249587,O=C(Nc1ccccc1N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.29164156,10304 -249588,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.19519298,16849 -249631,CC1CCC(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,0,0.10368719,22834 -249632,C=CCN(C(=O)C1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.26661992,11751 -249635,Cc1ccccc1-c1nnc(SCC(=O)NCC2CCCO2)o1,0,0.14377081,20634 -249649,Cc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.3898481,6055 -249660,O=C(COC(=O)c1ccc(Br)o1)NCC(=O)Nc1ccc(F)cc1,0,0.07712123,23716 -249677,Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.07598656,23753 -249679,Nc1c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.29581767,10072 -249691,CCSc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.13661212,21085 -249697,CSc1ccccc1NC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.16461046,19185 -249731,Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.1585266,19629 -249741,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.20227508,16281 -249779,CN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16109292,19449 -249789,COc1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)cc1S(=O)(=O)N1CCOCC1,0,0.22124031,14878 -249817,CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.39855003,5773 -249826,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C2=O,0,0.085981905,23475 -249828,Cc1cc(S(=O)(=O)N2CCN(CC(=O)N(C)Cc3ccccc3)CC2)ccc1Br,0,0.13762322,21013 -249866,CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)ccc1O,0,0.19400476,16939 -249874,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(C(F)(F)F)cc2)cs1,0,0.16506669,19148 -249910,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C,0,0.16181535,19391 -249912,COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1,0,0.36980802,6742 -249918,O=C(Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.25005528,12792 -249921,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccco1,0,0.5637545,2186 -249935,NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.098927304,23013 -249968,COc1ccc2nc(SC(C)C(=O)NC3(C#N)CCCCC3)[nH]c2c1,0,0.2951139,10106 -249971,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1,0,0.20381564,16148 -249983,CCCCn1c(N)c(N(CC)C(=O)c2ccco2)c(=O)[nH]c1=O,0,0.18602055,17557 -250007,Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(C)s2)c(C)c1,0,0.19407925,16930 -250018,CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1C1CC1,0,0.08855395,23393 -250025,CCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O,0,0.47888613,3733 -250029,O=C(O)c1cccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,0,0.09185485,23281 -250035,O=C(CNC(=O)Cc1ccccc1)NCc1cccs1,0,0.17108567,18685 -250068,CC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.20258588,16254 -250081,C=CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c1C,0,0.12043429,22048 -250092,O=C(COC(=O)C1CCCCC1)Nc1cccc(Br)c1,0,0.17290638,18563 -250101,Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccccn3)cs2)c1,0,0.4490428,4425 -250107,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(F)(F)F)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.33181122,8230 -250108,O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCC1,0,0.17427664,18461 -250116,CC(C)OC(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.26609907,11778 -250122,CCn1nnnc1SCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.1022493,22898 -250135,Cc1cccc(NC(=O)COC(=O)c2cc(C)n(C3CC3)c2C)c1,0,0.16631389,19052 -250144,CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(c2ccc(O)cc2)CC1,0,0.1460762,20482 -250164,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.09616821,23120 -250169,COc1cc(Cl)c(C)cc1NC(=O)CC1SC(N2CCOCC2)=NC1=O,0,0.13072337,21435 -250171,CC(=O)NCCSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.1561033,19796 -250196,CCCn1c(N)c(C(=O)CSc2nnc(N)s2)c(=O)[nH]c1=O,0,0.14192253,20756 -250210,COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc2nc(C)sc2c1,0,0.11164112,22501 -250217,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cn1,0,0.14969462,20249 -250255,COc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.121062994,22009 -250258,O=C(COC(=O)c1ccccn1)NCc1cccc(Cl)c1,0,0.22233583,14800 -250276,Cc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,0,0.3920577,5986 -250292,CN1CCN(S(=O)(=O)c2ccc(NN)nc2)CC1,0,0.12970392,21488 -250294,O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1,0,0.2982215,9946 -250302,CC(C)n1ncc2c(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc(C3CC3)nc21,0,0.3538032,7316 -250336,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc(Cl)ccc1F,0,0.22936614,14257 -250345,CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccnc1,0,0.32177755,8687 -250350,COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)CC2)cc1,0,0.26583266,11798 -250359,COc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC,0,0.17538725,18379 -250367,N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)CC1c1ccco1,0,0.33661628,8021 -250378,CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)n1C)C1CCS(=O)(=O)C1,0,0.15410659,19932 -250391,O=C(O)c1ccccc1NS(=O)(=O)c1cccc(N=Nc2c(O)[nH]c(=S)[nH]c2=O)c1,0,0.095333114,23162 -250402,CN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.13265496,21323 -250406,O=C(Cn1ccccc1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.15818247,19653 -250407,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1,0,0.17973877,18035 -250411,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CC(C)(C)C)CC1,0,0.15633522,19781 -250428,COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CC1,0,0.16994949,18759 -250443,O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.1666447,19022 -250444,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.10934087,22591 -250445,O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ccc2c(c1)OCO2,0,0.16739944,18960 -250515,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C,0,0.24367318,13248 -250519,Cc1cccc(N2CC(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)c1C,0,0.2653274,11825 -250523,Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.25707862,12348 -250526,CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.08017894,23652 -250529,Cc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccs5)CC4)c23)cc1,0,0.43771785,4677 -250539,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1,0,0.13570565,21147 -250540,CCN(CC)C(=O)c1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.3642342,6927 -250547,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC,0,0.0941391,23204 -250557,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.18205993,17876 -250565,CN(CC(=O)NC(=O)NC1CCCCC1)Cc1ccccc1,0,0.24592589,13101 -250570,CC1CCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1,0,0.18474384,17671 -250572,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2)c1,0,0.20470065,16071 -250599,Cc1cc(Cl)ccc1NC(=O)CSc1n[nH]c(N)n1,0,0.13370208,21274 -250604,COc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(OC)c1,0,0.18430114,17699 -250612,CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1,0,0.096156515,23122 -250623,Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(OCc3ccccc3)cc2)c(C)c1,0,0.15760307,19692 -250628,O=C(O)CCn1cc(-c2ccc(Cl)cc2)nc1-c1ccncc1,0,0.31841764,8861 -250676,O=C1C[C@H](NC(=O)OCc2ccccc2)CO1,0,0.1618242,19389 -250678,Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.19409598,16929 -250679,COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.23983426,13523 -250693,CCc1cccc(CC)c1NC(=O)CSc1nnc(C2CC2)n1N,0,0.13476273,21202 -250696,Cc1cc(C(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)s1,0,0.17760049,18217 -250697,Cc1ccc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c2c1,0,0.24977835,12814 -250711,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1S(N)(=O)=O,0,0.082883425,23580 -250759,CCc1ccc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.23977944,13527 -250760,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)c1,0,0.12662956,21682 -250768,O=C1C=C(Nc2ccc(F)cc2)c2ccccc2C1=O,1,0.8694847,105 -250769,Cc1nnc2n1N=C(c1ccc(F)cc1F)CS2,0,0.39143074,6005 -250774,Cc1cc(N(C)C)nc(Nc2ccccc2)n1,0,0.38711712,6147 -250779,CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1,0,0.19806942,16625 -250784,CC(Sc1nnnn1-c1ccccc1)C(=O)NC1CCCC1,0,0.20176707,16334 -250785,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1,0,0.13585804,21128 -250790,COc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1,0,0.16645537,19041 -250810,O=C(CSc1ncnc2sccc12)N1CCN(C(=O)c2cccs2)CC1,0,0.2555268,12430 -250814,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC,0,0.2863598,10583 -250829,O=C(COC(=O)c1ccc(O)cc1)NCCc1c[nH]c2ccccc12,0,0.22688706,14454 -250831,COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.23542687,13808 -250857,Cc1cccc(CSc2nc3ccccc3c(=O)n2C)c1,0,0.38059658,6345 -250888,Cc1cccc(Oc2ccc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)c1,0,0.4218802,5094 -250918,Cn1cccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.14033778,20844 -250921,O=C(NCCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Cl)cc1,0,0.17571102,18361 -250936,COc1cc(S(=O)(=O)NCC2(N3CCCCC3)CCCCC2)ccc1NC(C)=O,0,0.20183998,16321 -250949,Cc1cc(C(=O)OCC(=O)NC2CCC(C)CC2)c(C)o1,0,0.14174506,20762 -250982,CCOc1ccc(OCCNC(=O)c2oc3ccccc3c2COC)cc1,0,0.40507245,5572 -250983,CN(CC1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13106896,21418 -250990,O=C(OCC(=O)N1CCc2ccccc21)c1n[nH]c(=O)c2ccccc12,0,0.21729939,15130 -250991,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCc1ccccc1,0,0.2666688,11750 -251003,O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.09039433,23332 -251005,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCCC1,0,0.10446374,22801 -251010,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.13224141,21354 -251029,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.1182575,22163 -251042,COc1ccc(N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1,0,0.3606917,7085 -251050,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC(C)C4)CC2)cc1,0,0.17918634,18069 -251053,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1OC,0,0.19401152,16936 -251059,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(CC)(c2ccc(F)cc2)C1=O,0,0.09314958,23235 -251104,O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.12561168,21752 -251109,CC(C)n1ncc2c(C(=O)NCCc3ccc(F)cc3)cc(C3CC3)nc21,0,0.3085184,9369 -251118,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)c1C,0,0.1805407,17975 -251120,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1,1,0.13313228,21306 -251129,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1cccc(OC)c1,0,0.13547024,21160 -251153,CC(=O)C(Cc1ccccc1)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.2525163,12614 -251159,CCOc1ccccc1N1CC(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1=O,0,0.15600312,19804 -251169,COc1ccccc1CNC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.17132421,18666 -251182,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.2834278,10757 -251187,CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1,0,0.10841485,22634 -251206,CN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.1228318,21905 -251214,Cc1cnc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cn1,0,0.31815922,8881 -251221,COc1cc2c(cc1OC)CN(C(=O)CSc1ccc(F)cc1)CC2,0,0.19854793,16585 -251224,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1,0,0.15779299,19681 -251232,CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)C1CCS(=O)(=O)C1,0,0.23171471,14084 -251237,CCN(C(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16961378,18787 -251246,COCCN(C(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.24021584,13497 -251257,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)c1,0,0.12896982,21538 -251266,O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1,0,0.1433827,20665 -251275,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.25085756,12733 -251288,CC(=O)c1cccc(OCC(=O)NC2CCCCCC2)c1,0,0.17871338,18115 -251291,COc1cc(OC)cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1,0,0.34076977,7846 -251293,COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.122750096,21909 -251295,CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15393452,19943 -251298,CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12745804,21638 -251312,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc(C)o1,0,0.4879734,3558 -251325,COc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc(OC)c1OC,0,0.47470066,3826 -251326,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1,0,0.08603406,23473 -251327,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC(C)C)C2=O)cc1,0,0.101354286,22927 -251335,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O,0,0.07527208,23774 -251336,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1,0,0.32418245,8583 -251350,CS(=O)(=O)c1ccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.36022842,7100 -251354,N#CC1(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CCCCC1,0,0.20630546,15953 -251356,Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1,0,0.104123816,22816 -251402,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)CCOc1ccc(Cl)cc1)C2=O,0,0.19846024,16591 -251408,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.20356317,16170 -251411,Cc1noc(C)c1CSCC(=O)Nc1nc2c(F)cc(F)cc2s1,0,0.21451175,15340 -251414,COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.23075446,14151 -251415,CCN(c1ccccc1)S(=O)(=O)c1ccc(NN)nc1,0,0.2118993,15526 -251416,COc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.16720448,18974 -251450,CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.066761196,23938 -251454,COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.28836972,10469 -251469,CCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2)NC(=O)NC1C,0,0.19261928,17062 -251474,COc1cc(C(=O)N2CCN(c3ccccc3O)CC2)ccc1OCC(=O)N1CCOCC1,0,0.13731645,21032 -251476,COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(OC)c1OC,0,0.35935545,7126 -251496,Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)oc2ccccc12,0,0.6060753,1658 -251498,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.17270353,18573 -251500,COc1cccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1,0,0.17264876,18580 -251512,CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NC(C)(C)C)nc1,0,0.19686599,16723 -251514,COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.24710594,13023 -251534,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1(C)CCS(=O)(=O)C1,0,0.33817634,7947 -251613,O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21213616,15509 -251651,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.37316564,6602 -251655,COc1cc(C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)N1CCOCC1,0,0.09551056,23155 -251660,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)o1,0,0.07886131,23682 -251665,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc21,0,0.13908206,20912 -251673,Cc1ccc(C(=O)NNC(=O)COC(=O)COc2ccccc2C#N)cc1,0,0.21028937,15646 -251678,O=C(Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1595258,19568 -251684,COC(=O)Cc1csc(NC(=O)c2ccc3ncsc3c2)n1,0,0.20933539,15732 -251692,CCOc1ccccc1Nc1nnc(SC(C)C(=O)NC2CC2)s1,0,0.18340215,17773 -251699,CCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12548928,21757 -251704,O=C(OCc1ccccc1C(F)(F)F)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.13347258,21286 -251714,CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)cc1OC,0,0.33135697,8259 -251718,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2,0,0.09891351,23015 -251736,Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(O)c1,0,0.27764735,11106 -251737,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.17841983,18136 -251741,COc1ccc(CC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.25255886,12604 -251758,CC(=O)c1ccc(NC(=O)C(C)Sc2nnc3ccccn23)cc1,0,0.12984216,21477 -251759,COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(C)o3)CC2)cc1OC,0,0.124326155,21824 -251761,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,0,0.21572948,15235 -251786,N#Cc1ccc(OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.2624556,12002 -251787,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2,0,0.16293621,19308 -251797,Cc1ccc(-c2nnc(SCC(=O)NCCN3C(=O)CSC3=O)n2C)cc1,0,0.073377416,23820 -251802,O=C(NC1CC1)c1sc2cc(F)ccc2c1Cl,0,0.33476114,8108 -251851,CC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.1936441,16975 -251861,O=C(/C=C/c1cccs1)NNC(=O)c1ccccc1,0,0.4108936,5399 -251867,COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCC3)c1,0,0.23773877,13663 -251887,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1c(=O)cnc2ccccc21,0,0.07565249,23760 -251906,CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C,0,0.19471507,16878 -251908,COc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1OC,0,0.24865738,12891 -251928,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])NC1CCCCC1,0,0.18176869,17898 -251954,Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O,0,0.1551224,19863 -251983,Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1C,0,0.119618796,22083 -251995,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.37303936,6615 -252004,CC1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14666447,20442 -252016,CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1,0,0.10777247,22664 -252022,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.093702495,23219 -252038,CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,0,0.17540768,18378 -252039,Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.22628857,14509 -252056,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC3=NCCS3)CC2)c1C,0,0.3406138,7851 -252097,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccncc1,0,0.2482975,12925 -252099,O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ncccn2)CC1,0,0.13728388,21034 -252102,O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1C(=O)NC1CC1,0,0.15741919,19707 -252113,CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1,0,0.42738402,4956 -252120,CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccc(C)c(C)c2)C1=O)C1CCS(=O)(=O)C1,0,0.22935013,14259 -252132,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C,0,0.34913683,7501 -252151,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccncc3)c2)cc1,0,0.22134466,14868 -252168,COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.22022352,14944 -252171,CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.12804052,21601 -252188,CSCCC(NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.11655307,22256 -252194,CCOc1ccc(OCCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.11304171,22420 -252202,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.15891626,19608 -252216,COc1cccc(CNC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.14390992,20621 -252226,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1ccccc1C(F)(F)F,0,0.13888422,20922 -252253,O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.1801537,18009 -252260,O=C(COC(=O)c1ccccc1Cl)Nc1cccnc1Cl,0,0.17633723,18312 -252263,Cc1cc(C)n2nc(SCC(=O)N3CCOCC3)nc2n1,0,0.07526279,23775 -252266,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccn1,0,0.16946223,18794 -252277,COc1ccc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)cn1,0,0.504325,3241 -252286,COC(=O)c1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1,0,0.10551321,22752 -252290,O=C(COc1ccc(Cl)cc1Cl)NC(=O)NC1CCCC1,0,0.31828892,8872 -252315,O=C(NCc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.27591485,11203 -252318,CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ncsc2c1,0,0.12720358,21649 -252348,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC1,0,0.097382225,23079 -252350,CN(C(=O)c1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1,0,0.2529772,12577 -252359,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1,0,0.13173725,21382 -252362,O=C(NCCOc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.22409248,14661 -252383,O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.061437923,24012 -252386,CC1CCCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1C,0,0.09565326,23145 -252409,CN(CC(=O)Nc1ccccc1Br)C(=O)c1n[nH]c2ccccc12,0,0.20832244,15795 -252410,CCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.07396707,23804 -252413,N#Cc1ccc(NC(=O)C2=COCCO2)cc1,0,0.30304268,9657 -252426,CCc1cccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c1,0,0.2336771,13929 -252432,Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc2)n1,0,0.12497911,21785 -252452,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2cccc(F)c2)c1,0,0.241334,13422 -252455,CN1CCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1,0,0.141037,20805 -252469,O=C(COC(=O)c1cccc(O)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15137464,20126 -252484,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.153994,19939 -252502,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,0,0.29443485,10145 -252504,COc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c([N+](=O)[O-])c1,0,0.112114385,22476 -252510,Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccccc1F,0,0.50122213,3296 -252515,O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCC1(N2CCOCC2)CCCCC1,0,0.14703426,20417 -252516,CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.116510086,22257 -252519,Cc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)s1,0,0.12984464,21476 -252520,CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1ccc(F)cc1,0,0.07975257,23664 -252528,Cc1cc(C)c(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.14562832,20512 -252530,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(F)c1,0,0.14898154,20301 -252531,CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.2043654,16098 -252535,CCOc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCCC1,0,0.11482443,22334 -252537,COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cnc2ccccc2c1=O,0,0.16938674,18798 -252545,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.13372888,21272 -252554,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C#N)c(C)c1C,0,0.4260494,4991 -252555,CC(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1,0,0.19969776,16510 -252575,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.2569657,12353 -252583,CCN(C(=O)CN1CCC(C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15152863,20109 -252585,CC(NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccco1,0,0.16840084,18880 -252615,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl,0,0.13802348,20982 -252620,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N1CCC(C(N)=O)CC1,0,0.13913363,20906 -252648,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCCN2CCCC2=O)cc1,0,0.2793588,11002 -252649,Cn1c(CCC(=O)Nc2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.36525008,6896 -252652,CCN(C(=O)COC(=O)COc1ccc(Cl)c(C)c1)C1CCS(=O)(=O)C1,0,0.16741857,18959 -252663,COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3cccc(OC)c3)cc2C1=O,0,0.17026927,18735 -252676,COc1ccc(CCNC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.148685,20321 -252689,CCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.086522296,23450 -252697,C=CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.20982374,15694 -252698,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.21961565,14984 -252705,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.06779507,23926 -252718,Cc1ccc(C)c(OCC(=O)NCC2COc3ccccc3O2)c1,0,0.3645824,6917 -252725,O=C(NC(=S)N1CCCCC1CO)c1cc(Br)ccc1Cl,0,0.5871838,1872 -252742,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c(C)c1,0,0.31518364,9047 -252756,CCOc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.17640272,18308 -252764,CCc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.1259423,21723 -252766,CC(=O)c1sc(NC(=O)CSCc2c(C)noc2C)nc1-c1ccccc1,0,0.22869775,14307 -252780,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1c(F)cccc1Cl,0,0.25795305,12307 -252782,Cc1ccc(C)c(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1,0,0.49339563,3455 -252795,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC1CC1,0,0.13826032,20965 -252796,N#Cc1cccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1,0,0.24414133,13213 -252802,CCC1(CC)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O,0,0.10962849,22583 -252809,CCc1cccc(OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1,1,0.33724272,7989 -252812,Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3CCCO3)c2)c(=O)n(-c2ccccc2)n1C,0,0.2158812,15222 -252818,CC(Oc1ccc(Br)cc1)C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.20429711,16106 -252837,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C)oc1C,0,0.27967787,10997 -252839,CCN(CC)c1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)Nc1ccccc1OC,0,0.65898085,1111 -252846,CCN(C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.044882167,24135 -252856,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3cccs3)c2)cc1,0,0.3535759,7326 -252871,CC(=O)c1ccc(OCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.12811151,21599 -252894,CCCCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.13962267,20879 -252901,O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)N1CCCCC1,0,0.09647632,23110 -252923,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1OC,0,0.60319006,1696 -252924,COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)NC1CC1,0,0.20651336,15930 -252952,O=C(COC(=O)COc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.18017238,18007 -252966,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1,0,0.2728909,11379 -252994,O=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.28857654,10458 -252997,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1,0,0.19827475,16608 -252998,CCOc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1,0,0.12340031,21879 -253015,O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)NCC1CCCO1,0,0.11201234,22481 -253024,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cnc(C)cn1,0,0.124462545,21814 -253043,O=C(NNC(=O)c1ccccc1F)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.37503555,6552 -253056,CSCCC(NC(=O)c1ccccc1)C(=O)NCCCSc1ccccc1,0,0.1591209,19595 -253057,Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2Br)s1,0,0.14449038,20586 -253075,Cc1ccsc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.43405196,4772 -253094,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CC(C)CC(C)C1,0,0.07585572,23756 -253107,CC(Sc1ncn[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.11573191,22291 -253143,Cc1cccnc1NC(=O)CCC(=O)c1cccs1,0,0.11928602,22109 -253144,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(CCc2ccccc2)C1,0,0.10873384,22619 -253155,CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.12732199,21646 -253166,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1=O,0,0.10443718,22804 -253171,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CC1,0,0.17879361,18105 -253182,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(Cl)cc1,0,0.2187019,15047 -253188,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.23042019,14175 -253208,O=C(NOCc1ccccc1)c1ccc(Cl)cc1,0,0.25213823,12638 -253218,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.2817068,10865 -253258,NS(=O)(=O)c1cccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1,0,0.21109192,15588 -253261,Cc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.13706413,21057 -253262,CC(Sc1nnc(Cc2ccccc2)n1C)C(=O)NC1CC1,0,0.1393124,20896 -253265,Nc1nc(N)nc(-c2ccccc2)n1,0,0.1931406,17022 -253275,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(N2CCCC2=O)cc1,0,0.2969693,10024 -253295,CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.079444945,23675 -253358,CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1S(=O)(=O)N1CCCC1,0,0.073113926,23829 -253367,CCN1C(=NCC2CC2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.20113452,16387 -253369,CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.2934734,10194 -253375,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.33572754,8059 -253396,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.32650676,8481 -253403,CCN1C(=NCc2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.21679552,15160 -253409,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.16286625,19317 -253416,COc1ccc(N2C(=O)N3[C@@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)cc1,0,0.5908676,1823 -253423,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@@]12C,0,0.18907276,17336 -253427,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C,0,0.36810243,6803 -253434,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(C)cc3)C(=O)[C@@]12C,0,0.33572754,8060 -253435,CCN1C(=NCCc2ccc(Br)cc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.16491485,19161 -253439,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.25576356,12418 -253464,COC(=O)C1=C(C)N(CC2CC2)C(=NCc2cccc(C(F)(F)F)c2)N[C@H]1c1ccccc1,0,0.2311751,14121 -253482,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2Cc2ccccc2)CC1,0,0.3042008,9590 -253495,Cc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2,0,0.82804734,197 -253509,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1,0,0.24315615,13284 -253516,Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1,0,0.5082236,3169 -253517,COc1ccc(OC)c(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)c1,0,0.34629762,7619 -253523,Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1,0,0.13707532,21054 -253530,CCCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12867804,21558 -253535,NC(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1,0,0.19577579,16810 -253537,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.14524113,20535 -253546,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c(OC)c1OC,0,0.22946593,14248 -253568,O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2O)CC1,0,0.42717385,4962 -253571,CN(C)C(CNC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1,0,0.18770325,17422 -253596,CC1CC(C)CN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C1,0,0.0881271,23409 -253598,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.09859863,23022 -253616,Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)n1,0,0.479977,3714 -253618,O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccncc1,0,0.24637768,13068 -253640,O=C(COC(=O)c1ccco1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.100773685,22956 -253655,Cc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1,0,0.5482808,2450 -253659,Cc1ccnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1,0,0.3400458,7873 -253664,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)Cc2nc3ccccc3n2C)c1,0,0.31480074,9067 -253687,CCC(C(=O)OC(C)C)c1ccc2ccccc2c1,0,0.29989135,9843 -253688,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C(=O)C1N2S(=O)(=O)c1ccc(C)cc1,0,0.2608409,12090 -253703,O=C1N(c2ccccc2C(F)(F)F)O[C@]1(c1ccccc1)C1CCCCC1,1,0.28489283,10673 -253727,O=C(Nc1nccs1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.23365773,13930 -253731,Cc1[nH][nH]c(=O)c1C,0,0.24455278,13186 -253748,Cc1ccccc1-c1cc(C(=O)NCc2ccco2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.36791417,6815 -253755,CCc1cc(Cn2nc(-c3ccccc3C)cc2C(=O)O)on1,0,0.1579968,19668 -253760,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccco3)C2)cc1,0,0.4185368,5179 -253762,CC1(c2nnc(-c3ccccc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.26998997,11568 -253785,Cc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1,0,0.22778754,14383 -253787,COc1ccc([C@H](OC)[C@@]2(Cc3ccc(O)cc3)N=C(N)N(C)C2=O)cc1,0,0.46991095,3931 -253792,CN(C)S(=O)(=O)n1cnc([C@@H]2[C@@H]3C(=O)OC[C@@H]3C[C@]23N=CN(Cc2ccccc2)C3=O)c1,0,0.07221854,23844 -253808,Cn1c(C(=O)NC2CCCCC2)cc2c(=O)n(C)c3ccccc3c21,0,0.35376427,7317 -253810,Cc1cc(Nc2cccc(C)c2C)n2ncnc2n1,0,0.35767648,7167 -253813,COC(=O)c1oc2ccc(Br)cc2c1NC(C)=O,0,0.2808236,10922 -253829,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1,0,0.1666645,19020 -253850,COc1cccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)c1,0,0.1770841,18257 -253867,CCc1ccccc1NC(=O)c1onc(C)c1Cl,0,0.31271854,9170 -253874,COc1ccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1OC,0,0.6113572,1591 -253878,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.25131017,12703 -253883,CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.5114019,3116 -253889,O=C(O)c1cnn(-c2ccccc2)c1-n1cccc1,0,0.14143972,20781 -253927,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12,0,0.14320257,20675 -253931,COc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,0,0.097358294,23081 -253942,Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)o2)cc1,0,0.14612274,20478 -253957,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1,0,0.16984199,18768 -253970,CCCCCn1c(NCc2ccco2)nc2ccccc21,0,0.28810734,10481 -253982,CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.8005508,289 -253993,CSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2,0,0.25782326,12313 -253999,CCC1Oc2ccc(C)cc2N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O,0,0.11366111,22395 -254021,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccccc3Cl)nn21,0,0.36927715,6757 -254039,CC(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.13041456,21452 -254059,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,0,0.20855808,15781 -254062,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.120616704,22041 -254075,COc1ccc(N(C)C(=O)c2ccc3snnc3c2)cc1,0,0.37382516,6585 -254082,CCCNC(=O)CS(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.10535843,22759 -254091,COC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21,0,0.24987674,12809 -254116,COC(=O)c1ccc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(C)cc2)cc1,0,0.25326565,12560 -254121,Cc1cc(C)c(S(=O)(=O)N2CCN(CCO)CC2)c(C)c1,0,0.20057404,16427 -254123,Cc1cccc(OCCn2c(=O)n(C)c3ccccc32)c1,0,0.39489874,5892 -254132,O=C1CC(c2ccccc2)C(C(=O)O)N1,0,0.16331427,19276 -254162,O=C1Nc2ccc(S(=O)(=O)N3CCCC3C(=O)O)c3cccc1c23,0,0.5448846,2494 -254178,CCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.12229752,21940 -254191,COc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1,0,0.2515882,12681 -254202,CCOC(=O)CN1c2ccccc2NC(=O)CC1C,0,0.213352,15428 -254206,C=C(C)CC1N(c2cccc(OC)c2)C(=O)C2C(C(=O)O)C3C=CC21O3,0,0.24951231,12833 -254211,COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)on2)CC1,0,0.31892174,8830 -254213,CCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.09012474,23340 -254239,O=C(NCCN1CCCCCC1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.22232772,14801 -254267,CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,0,0.2716503,11457 -254281,O=C(CN1CCOc2ccccc21)NCc1ccccc1,0,0.21772224,15101 -254292,Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.16840656,18878 -254293,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1,0,0.22500955,14581 -254298,COc1ccc(C(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1OC,0,0.42749572,4952 -254305,O=C(O)CCCn1nc(-c2ccccc2)c2ccccc21,0,0.20319523,16207 -254325,C=CCSc1nc2c(c(=O)[nH]1)C(C(C)C)C(C#N)=C(N)O2,0,0.35125798,7414 -254331,C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21,0,0.45506865,4287 -254340,CC(C)NC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.61986005,1493 -254347,CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)OC)cc1,0,0.15169679,20097 -254375,CCOc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.14710453,20412 -254381,CCOc1ccc(Cn2nnc(C(=O)Nc3cc(OC)cc(OC)c3)c2N)cc1,0,0.41697302,5227 -254404,Cc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.13375264,21270 -254406,C=CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17466636,18436 -254412,COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)c1,0,0.15327118,19985 -254416,CC(C)n1c(SCc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,0,0.07747627,23708 -254418,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCC1,0,0.12909237,21532 -254426,CCOC(=O)C1CCCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)C1,0,0.2016324,16342 -254428,COc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1,0,0.22573186,14535 -254432,COCCCN(C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,0,0.16052431,19485 -254457,CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl,0,0.3123778,9186 -254464,CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O,0,0.11928329,22110 -254475,CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1,0,0.33537313,8078 -254503,CCOc1ccccc1C1C(C(=O)Nc2ccc(OC)cc2)=C(C)Nc2nc(CCCO)nn21,0,0.40384746,5610 -254532,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.18409641,17716 -254552,NC(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2)co1,0,0.22014949,14947 -254555,CCCC(=O)Nc1ccccc1-c1nnc(SC)[nH]c1=O,0,0.14567217,20507 -254565,O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1,0,0.24599469,13097 -254566,COC(=O)C(CCSC)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.13080934,21431 -254571,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OCC)cc1,0,0.15727715,19715 -254580,COc1ccc(C2(CNC(C)=O)CCOCC2)cc1OC,0,0.18125609,17929 -254598,CCN1CCN(C(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.20079768,16409 -254600,O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1,0,0.12706394,21656 -254605,O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1,0,0.18921804,17326 -254617,Fc1ccc(OCc2nc(-c3ccc(Br)o3)no2)c(F)c1,0,0.20199579,16309 -254624,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C)c3)ccc21,0,0.24276285,13313 -254626,COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1,0,0.17499296,18411 -254657,CCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1,0,0.15638305,19776 -254713,COCCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.14329383,20671 -254726,COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1,0,0.30280626,9672 -254728,Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2,1,0.7848812,349 -254733,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(F)cc1,0,0.1239963,21845 -254754,CCn1cc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c(C)n1,0,0.4784013,3745 -254757,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1,0,0.17312904,18546 -254759,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.28716365,10537 -254785,COCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O,0,0.31626394,8990 -254787,COCC(C)NC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.24355489,13256 -254789,Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Br)c1,0,0.13091822,21425 -254815,CCC(C)NC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.076192655,23744 -254861,O=C(CCC1CCCCC1)Nc1c[nH]c(=O)[nH]c1=O,0,0.15282243,20029 -254886,COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)cc1,0,0.48919192,3526 -254895,O=C(COC(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1,0,0.23694167,13712 -254919,CC(=O)OC1c2ccccc2C(=O)N1c1ccccc1C,0,0.41830233,5189 -254921,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.13300863,21311 -254954,CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1,0,0.5222634,2879 -254978,CCCc1cc(C(=O)NCc2ccco2)no1,0,0.24776253,12966 -254981,COCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1,0,0.5083408,3164 -254993,COC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1,0,0.30213597,9712 -255005,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(F)cc2)c1C,0,0.63491833,1333 -255007,N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21,0,0.3485241,7527 -255009,CCC(C)NC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.17768966,18206 -255012,COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.16174121,19399 -255014,COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O,0,0.21985094,14971 -255020,CCc1nnc(NC(=O)CCC(=O)O)s1,0,0.0692581,23895 -255026,Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(F)cc1)N2,0,0.15309304,19999 -255032,CC(Sc1nnc(N)s1)c1ccccc1Cl,0,0.14433795,20591 -255033,CCCn1c(C(O)c2ccc(OCC)cc2)nc2ccccc21,0,0.5206094,2915 -255038,Cc1cc(-c2ccco2)n(CC(=O)NCCN(C)C)n1,0,0.116115764,22274 -255056,O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1,0,0.17339312,18526 -255069,O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NCc1cccs1,0,0.09703926,23088 -255070,CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(C)cc1,0,0.49955752,3332 -255077,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCCCC3)c(C)o2)c1,0,0.10953057,22589 -255107,COc1ccccc1-n1c(SC)nc(O)cc1=O,0,0.5146304,3043 -255113,Cc1ccc(C)c(N(C)C(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.4262591,4984 -255118,CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.4317753,4850 -255126,O=C(CC1Oc2ccccc2NC1=O)NCc1ccccc1,0,0.22496787,14583 -255161,COc1cc(OC)nc(NC(=O)C(C)C)n1,0,0.24204624,13370 -255167,Clc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1,0,0.23274675,13995 -255176,COc1ccc(Cl)cc1Nc1cc(C)nc2nc(C)nn12,0,0.3727773,6627 -255199,CCCc1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1,0,0.2896136,10405 -255212,CCCCN(C)Cc1c(C)[nH]c2ccc(OCC)cc2c1=O,0,0.46187037,4123 -255220,COc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.24759524,12979 -255224,NC(=O)CN1CCN(C(=O)NC2CCCCC2)CC1,0,0.1301548,21459 -255228,COc1cccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)c1,0,0.2516995,12670 -255234,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccc(F)cc1,0,0.14564985,20510 -255237,CC(C)N(Cc1nc2ccccc2[nH]1)C(C)C,0,0.32884395,8371 -255248,COC(=O)CCC(=O)c1oc2ccc(Br)cc2c1N,0,0.2297811,14223 -255263,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F,0,0.38566595,6187 -255264,Cc1cccc(-c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2)c1,0,0.11453463,22355 -255269,Cc1nnc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn12,0,0.28117955,10895 -255275,O=C(CSc1nnc(COc2ccccc2)o1)N1CCN(c2ccccc2)CC1,0,0.119557776,22090 -255290,N#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1,0,0.2335742,13938 -255291,COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1,0,0.36718446,6840 -255305,O=C1C2CCCN2C(c2cccc(Br)c2)N1c1ccc(F)cc1,0,0.25001666,12798 -255326,CC1CCCC(C)N1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.06863082,23911 -255361,COc1ccc2[nH]cc(CCNC(=O)C3CCCNC3=O)c2c1,0,0.1645854,19189 -255398,CCOC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21,0,0.2523307,12626 -255408,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1,0,0.14142759,20784 -255412,CCCCCSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2,0,0.16691914,18997 -255431,Cc1cccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)c1,0,0.19597375,16789 -255464,COc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.23444162,13876 -255473,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccc(Cl)cn1,0,0.52789503,2779 -255523,Cc1nc2ncnn2c(C)c1CCC(=O)O,0,0.12173589,21965 -255535,CNC(=O)CN1C(=O)CSc2ncccc21,0,0.13900836,20915 -255539,CC1CCCCC1NC(=O)Cn1ncc2ccccc21,0,0.23633024,13748 -255540,O=C(C1CC1)N1CCN=C1SCc1ccccc1Cl,0,0.23207158,14051 -255549,CCOC(=O)C1CCN(C(=O)Cn2cc3c(n2)CCC(C)C3)CC1,0,0.14226653,20743 -255552,N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccco1,0,0.4538512,4317 -255553,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1,0,0.34065259,7850 -255554,CCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.20011191,16472 -255563,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1Cl)N2,0,0.18421854,17708 -255603,Cc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1,0,0.076971576,23721 -255609,CC1CCC(NC(=O)C2(C)CCC(=O)N2Cc2cccnc2)CC1,0,0.09168786,23292 -255617,COc1ccc(C2=NOC(C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1,0,0.5407855,2549 -255636,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1,0,0.16239175,19353 -255647,CCC1(C(=O)O)NC(c2cccc(OC)c2O)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.27190974,11436 -255650,Cc1cc(NC(=O)c2cc(CC(C)C)on2)n(-c2ccccc2)n1,0,0.6656065,1059 -255661,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc(F)cc1,0,0.077063754,23717 -255705,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCN1CCOCC1,0,0.18677053,17503 -255710,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)cc1,0,0.21595362,15218 -255712,CC1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.17342055,18523 -255720,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1,0,0.18519154,17632 -255731,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2,0,0.31250235,9179 -255736,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1,0,0.11612801,22272 -255737,CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1,0,0.250661,12748 -255791,CCOC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccccc4)cc3n2)CC1,0,0.2994647,9875 -255794,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1,0,0.1325059,21337 -255805,COCCCN(C(=O)Nc1ccc(C)c(C)c1)C(C)c1ccccn1,0,0.15384749,19947 -255824,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)s1,0,0.2067613,15913 -255871,O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.18041705,17985 -255901,COc1ccccc1NC(=O)N1CCN(c2ccc3nncn3n2)CC1,0,0.12756279,21632 -255908,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCc2ccccc2C1,0,0.20350413,16180 -255909,CCCc1cc(C(=O)Nc2cccc(Cl)c2)no1,0,0.25865418,12247 -255959,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0,0.18338779,17777 -255984,CC1CCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.179376,18060 -255991,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C#N)c1,0,0.47358954,3844 -256005,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1,0,0.3761599,6508 -256068,Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21,0,0.3239565,8591 -256093,CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.14212991,20749 -256096,CCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.10466362,22794 -256097,COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC,0,0.19862552,16579 -256131,CC1CCCC(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)C1C,0,0.25965846,12169 -256133,Cn1c(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2c2ccccc21,0,0.5485556,2442 -256143,O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O,0,0.09751127,23073 -256144,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(C)cc2)c1C,0,0.52426624,2843 -256152,Clc1ccc2nc(CSc3nc4ccccc4o3)cn2c1,0,0.4673115,3998 -256169,CCOC(=O)C1CCCN(c2c(NCc3ccco3)c(=O)c2=O)C1,0,0.13759455,21014 -256178,Cn1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)N3CCCCC3)ccc21,0,0.16425635,19207 -256182,CCOC(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(C)nc1C,0,0.53232765,2698 -256199,COC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.42183825,5095 -256211,O=C(NCC1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.20007007,16477 -256224,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br,0,0.6352677,1331 -256254,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cn1,0,0.22873348,14303 -256268,Oc1ccccc1-c1nnc(COc2ccc(Cl)cc2Cl)o1,0,0.3113301,9236 -256271,Cc1cc(C)n2nc(SCC#N)nc2n1,0,0.20975469,15704 -256280,COc1cccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)c1,0,0.19098856,17200 -256292,CC1=C(C(=O)NC(C)C)C2(CCC(C)CC2)OC1=O,0,0.18474044,17672 -256294,O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.08849635,23396 -256318,CCOc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21,0,0.17175859,18634 -256337,Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1,0,0.19442487,16905 -256356,CCC1CCCCN1C(=O)c1cc2cc(Br)ccc2oc1=O,0,0.2103619,15639 -256357,CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(C)c1,0,0.23048504,14169 -256365,CN(C)c1nc(C(=O)OCCO)nc(N(C)C)n1,0,0.20941243,15728 -256366,CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(F)cc1,0,0.095343545,23159 -256371,CC(C)c1ccc(C(O)c2cnc(C(C)C)n2C)cc1,0,0.36915588,6764 -256408,COc1cccc(-c2cc(C(=O)N3CCCCCC3)no2)c1,0,0.27426073,11296 -256424,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)cc1,0,0.28146583,10883 -256436,CC1=C(C(N)=O)C(c2ccncc2)n2nc(-c3ccccc3Cl)nc2N1,0,0.3569615,7194 -256474,CCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nc2ccccc21,0,0.50718117,3180 -256492,O=C1CC(c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CN1,0,0.29489353,10116 -256493,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccnc2)c1C,0,0.3255341,8525 -256500,COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC,1,0.6618739,1085 -256504,COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1OC,0,0.56309354,2191 -256505,O=C(O)CC(CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.16654024,19033 -256510,O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2cc[nH]c2c1,0,0.19060205,17225 -256523,Cc1ccc(N(C(=O)c2cccs2)C2C=CS(=O)(=O)C2)cc1,0,0.2412015,13428 -256551,Cc1cc2nnc(SCC(=O)NCc3ccco3)n2c2ccccc12,1,0.18010913,18011 -256565,Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1,0,0.20716353,15878 -256569,COc1ccccc1NC(=O)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.10598391,22731 -256579,CCCN(CCC)C(=O)COc1cc(=O)n(CC)c2ccccc12,0,0.23081593,14144 -256600,COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1,0,0.19776371,16647 -256606,COC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.46099713,4140 -256610,O=C(CN1CCOc2ccccc21)NCc1ccc(Cl)cc1,0,0.2543221,12497 -256616,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.29652926,10041 -256661,Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1,0,0.20052552,16432 -256672,CC(C)Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)s1,0,0.16787334,18922 -256711,COCCNC(=O)Cn1ncc2ccsc2c1=O,0,0.21667068,15170 -256713,COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)c(OC)c1,0,0.30136347,9765 -256718,CCC(Sc1nccn1C)C(=O)Nc1nnc(C)s1,0,0.16368285,19253 -256766,Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1Cl,0,0.35248885,7366 -256779,C=CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2,0,0.38347614,6256 -256796,CCOC(=O)c1[nH]c(C)c(C(=O)NCCN2CCOCC2)c1C,0,0.3197411,8779 -256807,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCC2CCCO2)c1,0,0.10385041,22830 -256847,COc1cc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc(OC)c1OC,0,0.42368984,5050 -256877,CC1CCCCC1NC(=O)CC1Oc2ccccc2NC1=O,0,0.18931136,17321 -256920,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)nc1,0,0.37324226,6597 -256922,COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21,0,0.20228666,16278 -256951,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC,0,0.18761311,17431 -256955,COc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1OC,0,0.36697987,6848 -256965,COc1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.16814576,18902 -256973,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.28013933,10967 -257054,CCOC(=O)c1[nH]c(C)c(C(=O)NC(C)CC)c1C,0,0.26542345,11819 -257055,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C)CC1,0,0.1629452,19306 -257066,CCOC(=O)c1c(-c2ccccc2)c(C(C)=O)c(=O)n(C)c1C,0,0.3692611,6760 -257070,c1ccc(Nc2nc3ccccc3n3cnnc23)cc1,0,0.35425603,7298 -257090,Cc1ccccc1CN1CCN(CC(=O)NCc2ccccn2)C1=O,0,0.16613743,19060 -257093,CCOC(=O)C1CCN(c2c(NCCN3CCCCC3C)c(=O)c2=O)CC1,0,0.10977395,22576 -257108,Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1,0,0.79952306,298 -257117,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.330328,8304 -257136,Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1c[nH]c2ccccc12,0,0.5476967,2457 -257165,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21,0,0.30259573,9683 -257170,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccn2)cc1,0,0.23212522,14048 -257184,N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCC1,0,0.18791376,17408 -257188,COc1ccccc1-c1nc(-c2ccccn2)no1,0,0.2584612,12266 -257201,CCC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OC)cc1,0,0.22595507,14525 -257209,COc1cccc(-c2nc(CS(=O)CC(=O)NC3CC3)c(C)o2)c1,0,0.10059006,22961 -257218,Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1,0,0.0783288,23693 -257224,CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1,0,0.20618258,15961 -257228,N#Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1,0,0.36416766,6928 -257231,COc1cccc(CNC(=O)c2cc3ccccn3n2)c1,0,0.27921593,11006 -257235,COc1ccccc1CNC(=O)Cn1cc2c(n1)CCCC2,0,0.14914021,20285 -257253,Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1,0,0.26486567,11849 -257257,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.080130436,23653 -257265,Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1,0,0.10326203,22845 -257298,CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.13750021,21021 -257316,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCCC1,0,0.11765292,22201 -257335,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.263878,11923 -257338,COc1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1OC,0,0.11418203,22379 -257342,Cc1ccc2oc(=O)n(CCOc3ccccc3Cl)c2c1,0,0.43189472,4847 -257360,CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C,0,0.29928982,9882 -257365,CCC(=O)N1CCN=C1SCc1ccc(F)cc1,0,0.13528876,21174 -257389,CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.28054118,10938 -257414,COc1ccc(OC)c(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,0,0.31292847,9156 -257418,CCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12,0,0.3284573,8388 -257436,CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1,0,0.4863904,3580 -257456,COc1ccc2[nH]c(C)c(CCN3C(=O)C4CC=CCC4C3=O)c2c1,0,0.35726243,7178 -257459,Cc1ccc(C)c(N2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1,0,0.18372376,17744 -257460,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1,0,0.10128047,22931 -257470,CCOc1ccccc1N1C(=O)c2cccnc2C1=O,0,0.5275144,2786 -257500,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccn3)no2)cc1,0,0.372025,6661 -257501,CCOCCCNC(=O)C(c1ccc(C)cc1)N1CCOCC1,0,0.20963658,15710 -257522,COc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,0,0.18585135,17573 -257524,O=C(Nc1ncc(Br)s1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.27176765,11444 -257536,CC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2,0,0.090651706,23328 -257537,COc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1,0,0.2315956,14090 -257540,CCn1ccc(C(=O)Nc2ccc(Cl)cn2)n1,0,0.35647652,7212 -257550,CCOc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1,0,0.19974117,16505 -257554,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1,0,0.2325924,14010 -257565,COc1cccc(C(=O)N2CCN=C2SCc2cccnc2)c1OC,0,0.14228012,20741 -257576,CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.2966327,10035 -257591,O=c1cc(-c2ccccc2Cl)c2c([nH]1)CCC2,0,0.44206282,4579 -257611,O=C(Nc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1,0,0.20711094,15886 -257631,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,0,0.329724,8339 -257693,COc1cccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)c1,0,0.11719403,22224 -257730,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0,0.23977882,13529 -257732,COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1,0,0.43313956,4802 -257765,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1,0,0.14946914,20262 -257797,Cc1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c(C)c1,0,0.41118708,5389 -257802,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1,0,0.14527056,20532 -257806,NC(=O)c1nc(C2CCCCC2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1,0,0.14162676,20771 -257810,CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1,0,0.09693835,23092 -257812,CC(C)c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.11660935,22254 -257817,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,0,0.37253535,6642 -257827,COc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12,0,0.31000295,9297 -257846,CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.13553026,21156 -257847,CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.21479328,15323 -257851,COc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1OC,0,0.25800455,12302 -257864,CCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.14171107,20765 -257871,CCOc1ccc(NC(=O)c2ccc(N)cc2)cc1,0,0.39592594,5849 -257882,CC1Cc2nc(SCC(=O)NCc3ccco3)n(-c3ccccc3)c(=O)c2S1,0,0.18628585,17545 -257884,CNC(=O)c1ccsc1NC(=O)CN1C(=O)CCC1=O,0,0.09204737,23275 -257893,CC1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2cccs2)cs1,0,0.083346315,23560 -257907,COCCn1c(SC)nnc1-c1c[nH]c2ccccc12,0,0.18887065,17348 -257941,Cc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,0,0.6662215,1053 -257947,COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC,0,0.52912545,2760 -257971,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)NC(=O)N1,0,0.307526,9416 -257984,CCn1c(CCCNC(=O)c2cccs2)nc2ccccc21,0,0.31212762,9202 -257987,Cc1cccc(-n2ncc3c(NCc4ccccn4)ncnc32)c1,0,0.6466002,1217 -257997,Cc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)c(C)c1,0,0.4336289,4786 -258001,COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.09657839,23104 -258017,O=C(O)CCc1n[nH]c(=S)[nH]c1=O,0,0.112929255,22429 -258023,Cc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1,1,0.29160982,10306 -258058,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCCC1,0,0.2722388,11416 -258062,Cc1cccc(Nc2ncnc3nc[nH]c23)c1,0,0.49116415,3493 -258085,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(CC)CC,0,0.20051323,16437 -258110,CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.18486261,17662 -258118,Cc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2nccs2)c1,0,0.13526428,21176 -258126,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1,0,0.16264246,19334 -258142,CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C,0,0.1414373,20782 -258180,CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1,0,0.5343256,2659 -258191,Cc1ccnc(SCCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.11558615,22302 -258198,COc1ccc(-c2cn3c(C)c(C(=O)NCc4ccc5c(c4)OCO5)sc3n2)cc1,0,0.41249594,5346 -258204,CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.183271,17791 -258235,CCCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.1285445,21567 -258241,CCc1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1,0,0.28736225,10526 -258252,C=CCn1c(CNC(=O)CCC)nc2ccccc21,0,0.18792969,17406 -258256,Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccccc3)cn12,0,0.26465848,11865 -258260,CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2,0,0.14077063,20817 -258272,CN(C)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.42137262,5106 -258280,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2CCc2ccccc2)n(C)c1=O,0,0.15299882,20007 -258285,CCCC(=O)NCCCc1nc2ccccc2n1CC,0,0.14673197,20438 -258297,CN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.47944185,3723 -258319,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(C)CC1,0,0.15354387,19966 -258322,CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1cccnc1,0,0.18970941,17286 -258348,COc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O,0,0.35055894,7443 -258349,CC(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15619327,19793 -258366,CC(Oc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.21979067,14973 -258375,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12,0,0.2172071,15137 -258397,COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1,0,0.17806648,18164 -258406,Cc1csc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.07215221,23846 -258410,CCC(=O)Nc1nnc(-c2ccc(OC)cc2)o1,0,0.21411955,15368 -258411,CN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.21133307,15570 -258414,CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12,0,0.13216169,21356 -258423,Cc1ccc2sc(NC(=O)CN3C(=O)CCC3=O)nc2c1C,0,0.17236042,18601 -258428,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2,0,0.14872204,20319 -258431,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1,0,0.68505865,914 -258461,COC(=O)Cn1c(=NC(=O)C2CC2)sc2c(C)cc(C)cc21,0,0.13652053,21092 -258479,CC(=O)NC(C)c1nc2ccccc2n1C(C)C,0,0.22843415,14332 -258484,CCC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.23581032,13783 -258487,COc1ccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)cc1,0,0.49026278,3507 -258489,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC(=O)N2,0,0.3112242,9239 -258529,Cc1ccccc1Cn1c(=O)[nH]c2ccccc21,0,0.3902225,6039 -258541,COC(=O)CCSCC(=O)Nc1nnc(C)s1,0,0.068061925,23923 -258546,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.089718536,23351 -258548,CCOC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1,0,0.294007,10165 -258556,CCN(CCCNc1ncnc2nc[nH]c12)c1cccc(C)c1,0,0.44612706,4486 -258580,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.14572483,20504 -258593,CCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,0,0.20994402,15678 -258611,Nc1cccc2c1C(=O)N(c1ccccc1)C2=O,0,0.6547327,1154 -258612,CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12,0,0.13819541,20969 -258618,CN(C(=O)c1cnc2n(c1=O)CCS2)C1CCCCC1,0,0.19284816,17041 -258619,CCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.18741417,17450 -258621,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.14576805,20500 -258630,CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.13766246,21010 -258633,NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0,0.11378733,22391 -258635,COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12,0,0.70577496,758 -258638,CCn1cc(SCC(N)=O)c2ccccc21,0,0.112072356,22478 -258654,CCOC(=O)NCc1ccc2[nH]c(C)cc2c1,0,0.36691323,6852 -258687,COc1ccc(C)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.19614638,16776 -258692,CC(=O)Nc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)cc1,0,0.41840297,5185 -258693,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccncc2)cc1,0,0.25576162,12420 -258729,Oc1c(C(c2cccs2)N2CCOCC2)sc2ncnn12,0,0.21833138,15062 -258730,Nc1ccc(OCc2ccccc2)cc1,0,0.24971396,12816 -258735,CCN1CCN(CC(=O)Nc2ccccc2)C(=O)C1=O,0,0.12789948,21609 -258759,Cc1ccc(Cn2c(CN3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.11097609,22528 -258805,CCCc1[nH]nc2c1C(C1CC=CCC1)C(C#N)=C(N)O2,0,0.29822022,9947 -258806,CCCc1[nH]nc2c1C(C1CC=CCC1)C(C#N)=C(N)O2,0,0.29822022,9948 -258807,Cc1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,0,0.29123276,10326 -258809,CCC(CO)Nc1ncnc2c1cnn2-c1ccc(OC)cc1,0,0.5509671,2391 -258813,O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F,0,0.35410175,7305 -258817,COc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.46415323,4082 -258822,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCc1ccccc1,0,0.26352653,11947 -258829,O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2926917,10247 -258830,Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(CCO)CC2)cc1,0,0.3241896,8582 -258832,CC(C)Sc1nc2c(c(=O)n1C)SC(C)C2,0,0.1506094,20179 -258838,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1,0,0.33004728,8320 -258844,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24907903,12863 -258877,CCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12729412,21648 -258885,O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccs1,0,0.1967592,16729 -258910,CC(=O)C1C(c2ccc(OC(F)F)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.19574967,16812 -258911,CC(=O)Nc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.09518837,23167 -258939,CC(=O)NCc1cn2c(C)csc2n1,0,0.16147515,19433 -258965,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1,0,0.0600184,24026 -258983,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCOCC1,0,0.1002883,22972 -258993,COC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08890569,23381 -258994,Cc1ccc(C)c(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.19923036,16540 -259009,CCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.40281516,5647 -259014,CCN(c1cccc(C)c1)c1ncnc2nc[nH]c12,0,0.4382053,4666 -259021,CCOC(=O)C1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1,0,0.10576352,22742 -259033,Cc1csc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n12,0,0.22326902,14729 -259051,COCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.21171668,15542 -259096,CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.152151,20070 -259127,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.15796915,19670 -259132,CCCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1500643,20216 -259137,COCC(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.0804904,23642 -259167,CC(=O)C1C(c2ccc(Cl)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.24830356,12924 -259172,Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1,0.31543773,9036 -259173,CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.17894526,18090 -259180,CCn1c(C(C)NC(=O)c2cccs2)nc2ccccc21,0,0.29732725,9992 -259188,Cc1cc(=O)oc2c(N)c(O)ccc12,0,0.56345505,2188 -259191,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCCCC2)cc1,0,0.46498004,4064 -259220,Cc1ccc(C)c(Nc2ncnc3nc[nH]c23)c1,0,0.5642158,2175 -259232,COC(=O)CSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1,0,0.46868613,3955 -259235,CCCC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.12435337,21821 -259242,Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1,0,0.15854163,19627 -259246,CCOC(=O)N1CCc2c(sc(NC(C)=O)c2C(N)=O)C1,0,0.31080398,9260 -259254,CCCC(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.10557169,22749 -259301,COC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1,0,0.22156776,14848 -259312,COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12,0,0.07728764,23712 -259325,CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.10360785,22837 -259327,CCCCN(c1ccccc1)c1ncnc2nc[nH]c12,0,0.24788582,12957 -259346,Cc1nc2sc(C(c3ccccc3)N3CCN(CCO)CC3)c(O)n2n1,0,0.27074575,11525 -259367,O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1CN1CCOCC1,0,0.5970184,1769 -259370,Cc1csc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n12,0,0.39315006,5942 -259397,N#Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1,0,0.33434832,8130 -259400,CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07420608,23799 -259404,CC(=O)Nc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1,0,0.09537808,23158 -259425,O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCOCC1,0,0.08359061,23550 -259430,CCC(=O)Nc1nc2ccc3nc(C)sc3c2s1,0,0.49060318,3504 -259444,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.48760703,3563 -259446,COc1cccc2sc(Nc3nnc(-c4ccccc4Cl)o3)nc12,1,0.7906598,334 -259451,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1N,0,0.44123596,4597 -259475,COC(=O)NCC(c1cccnc1)N1CCOCC1,0,0.14967006,20250 -259492,O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1,0,0.7410761,568 -259501,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.48831177,3550 -259510,Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.6956762,826 -259516,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1,0,0.28561655,10633 -259527,Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1,0,0.41069427,5410 -259530,CCC(C)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.27191067,11435 -259534,CCOc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.6567613,1130 -259555,Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccccc2)n(C)c1=O,0,0.15325856,19987 -259568,CCCC1=C(C(=O)OCC)C(c2ccccc2OCC)NC(=O)N1C,0,0.2665199,11757 -259582,N/C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)=N\O,0,0.40803623,5483 -259599,CC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O,0,0.16111204,19446 -259600,CC(NC(=O)c1ccccc1O)c1ccccc1,0,0.4560965,4257 -259620,CN(C)c1ccc(CN2CCCC(O)C2)cc1,0,0.23862326,13603 -259622,Cc1ccccc1P(=O)(CO)c1ccccc1C,0,0.33739328,7980 -259645,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)cc1,0,0.36143503,7044 -259649,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O,0,0.15729253,19713 -259652,COc1ccc(O)c(C(=O)CC(=O)c2ccc(F)cc2)c1,0,0.29151788,10311 -259667,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.042098496,24143 -259685,CCOP(C)(=S)SCC(=O)NC(C)C(=O)O,0,0.15714137,19725 -259694,CC(=O)NCC(=O)OCC(=O)c1ccc(C)c(C)c1,0,0.13184291,21379 -259702,O=C(Nc1ccccc1O)c1ccccc1O,0,0.4647798,4068 -259721,CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.35771212,7166 -259727,CCOc1ccc(N(C(C)C(=O)NC2CCCCCC2)S(C)(=O)=O)cc1,0,0.26065513,12107 -259728,Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1,0,0.20326236,16200 -259738,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.28045613,10943 -259753,CC(CCCC(C)(C)O)NCCO,0,0.29972982,9852 -259754,COc1cccc(CNC2CCCC2)c1,0,0.25521746,12450 -259759,OCc1nc2ccccc2n1CCCOc1ccccc1,0,0.3109517,9253 -259775,CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.44900474,4426 -259783,NC(=O)CSP(=O)(c1ccccc1)c1ccccc1,0,0.13502958,21188 -259788,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2=O,0,0.22974567,14226 -259797,COc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1,1,0.3539057,7310 -259811,C=CCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.099963695,22984 -259835,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.14096403,20810 -259847,COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1,0,0.6099393,1607 -259853,CCCCOCCCNS(=O)(=O)Cc1ccccc1,0,0.14715558,20409 -259855,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(C)(=O)=O,0,0.14286824,20697 -259857,CCOc1ccc(NC2=NC(C)(C)N=C(N)N2)cc1,0,0.34845993,7530 -259868,CSCCC(N=CC1=C(O)CC(C)(C)CC1=O)C(=O)O,0,0.09956442,22996 -259882,CC(=O)c1ccc(OCC(O)COc2ccc(C(C)=O)cc2)cc1,0,0.2044201,16093 -259895,CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.25316545,12565 -259904,COc1ccc(OC)c(C(C)NC(C)=O)c1,0,0.17043784,18725 -259921,COc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1,0,0.2941982,10152 -259922,O=C(N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.120297216,22057 -259938,Cc1cc(O)c(C(=O)c2ccccc2C(=O)O)cc1C,0,0.20850328,15782 -259956,COc1cc(Br)cc(CN2CCN(C=O)CC2)c1O,0,0.27503952,11259 -259960,CCOc1ccc(CN2CCC(=O)NC2=O)cc1,0,0.25812533,12296 -259966,Cc1oc(CC(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.15797913,19669 -259967,O=C1CC(Cc2ccccc2)C(=O)N1CCc1ccc2c(c1)OCO2,0,0.30313358,9651 -259991,Cc1nnc(NC(=O)C2CCCCC2)s1,0,0.1335231,21285 -259995,CCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1,0,0.16897653,18841 -260016,O=C1CCCC(O)=C1C=NCCc1ccccc1,0,0.32735476,8438 -260030,O=S(=O)(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccccc1,0,0.37887624,6402 -260045,CCC(=NC1CC(C)(C)NC(C)(C)C1)C1=C(O)CC(C)(C)CC1=O,0,0.12700275,21662 -260051,Cc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21,0,0.46082625,4147 -260053,COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15394731,19941 -260083,O=C(O)C1CCCCC1C(=O)Nc1nccs1,0,0.21169132,15544 -260089,CCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12,0,0.45610845,4256 -260090,C=CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1F,0,0.09324482,23234 -260094,CN1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.24830985,12921 -260114,CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(C)(=O)=O)cc1,0,0.21369362,15402 -260128,Cc1ccc(SCC(=O)NCC(C)C)cc1,0,0.23849219,13620 -260134,COc1ccc2c(C)cc(=O)oc2c1C,0,0.51036286,3133 -260157,COc1ccccc1/C=C1C(=N/O)/C2CCN/1CC2,0,0.5452204,2490 -260173,Cc1cc2ncn(C(=O)N3CCOCC3)c2cc1C,0,0.17512445,18399 -260187,CC1(C)C(=O)OC(C(=O)c2ccccc2)C(C)(C)C1=O,0,0.2297792,14224 -260192,CCS(=O)(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.16936837,18801 -260194,COc1ccc(CCNC(=O)C2CC2)cc1OC,0,0.15305492,20002 -260225,Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3045644,9572 -260227,Cc1cc(C)nc(SCC(=O)N2CCCCC2)n1,0,0.19400565,16938 -260245,O=C(CSCc1ccc(Cl)cc1)NCC1CCCO1,0,0.100879185,22951 -260249,CC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.42195666,5091 -260309,COCCNCCOCCOc1cccc(OC)c1,0,0.20794682,15819 -260338,Cc1cc(NC(=O)c2ccccc2)sc1C,0,0.35870072,7140 -260352,CCOC(=O)Cc1cnc(NC(=O)c2ccccc2)s1,0,0.25754905,12326 -260355,Cc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)c(C)c1,0,0.21710296,15144 -260414,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccn1,0,0.34842658,7534 -260447,CC(C)c1ccccc1OCCNS(C)(=O)=O,0,0.36597094,6882 -260448,Cc1c(C)c2c(C)nn(-c3ccccc3)c2[nH]c1=O,0,0.51245815,3095 -260470,O=C1C(=C(O)c2ccccc2)C(=O)c2ccccc21,0,0.73783094,591 -260494,COc1ccc(N/C=C2\CCOC2=O)cc1,0,0.44337618,4544 -260515,C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.22059964,14920 -260522,Cc1nnc(NCCc2ccccc2)[nH]c1=O,0,0.18357478,17759 -260523,CC(=O)c1c(N(C)C)ccnc1C(F)(F)F,0,0.20641102,15943 -260524,CCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1,0,0.08614791,23469 -260529,Cc1cc2c(N)cccc2nn1,0,0.26688018,11739 -260536,CCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1,0,0.07402416,23802 -260540,CCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1,0,0.29251915,10257 -260549,C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1,0,0.27650526,11172 -260560,O=C(Nc1cccc2ccccc12)c1ccc(Br)o1,0,0.33595693,8051 -260576,CCOC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O,0,0.3505616,7442 -260578,Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(C)(=O)=O,0,0.12630968,21712 -260590,CS(=O)(=O)Nc1ccccc1Oc1ccccc1,0,0.26252648,11994 -260600,CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1,1,0.17823993,18148 -260617,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)NCCc1ccccc1,0,0.43628547,4716 -260620,CC1(C)C=C(c2ccc(O)cc2)CC(C)(C)N1,0,0.34380087,7730 -260630,O=C(O)CC1Sc2ccccc2NC1=O,0,0.19578886,16807 -260635,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1,0,0.44695386,4470 -260645,CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1,0,0.39259246,5967 -260700,COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1,0,0.44676435,4475 -260721,O=C(O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.14370354,20642 -260724,COCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC,0,0.2540568,12512 -260781,CC(C)(C)C(=O)NC(C(N)=O)=C(Cl)Cl,0,0.37207472,6655 -260782,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1,0,0.2227916,14771 -260790,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,0,0.19069217,17220 -260802,COc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1,0,0.18836571,17383 -260834,Cc1ccc(-n2nnnc2SCCNS(=O)(=O)c2ccccc2)cc1C,0,0.33871418,7923 -260842,CCOC(=O)c1ccccc1NC(=O)c1cccs1,0,0.2622313,12019 -260847,O=C(O)CCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F,0,0.14790176,20371 -260882,CCCOC(=O)c1ccc(OC(=O)c2ccco2)cc1,0,0.1526577,20036 -260892,COc1ccc(C(=O)NCCSc2ccccn2)cc1,0,0.22986755,14215 -260895,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1OCC,0,0.46799886,3972 -260897,COc1c2c(nc3ccccc13)OC(C(C)(O)COC(C)=O)C2,0,0.33997858,7876 -260908,CC(=NCc1cccnc1)C1=C(O)c2ccccc2C1=O,0,0.49569342,3405 -260910,CC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O,0,0.2340164,13904 -260915,N#Cc1cc2ccc(N3CCOCC3)cc2cc1C#N,0,0.45178682,4360 -260938,Cc1cc(OCCCn2ccnc2)cc(C)c1Cl,0,0.30948758,9319 -260962,CCCN(CCO)Cc1cccc(Oc2ccccc2)c1,0,0.34839484,7536 -260963,COc1cc(OC)c(CN2CCN(c3ccc(F)cc3)CC2)cc1Br,0,0.33829895,7939 -260967,CC(=O)c1cc(C)ccc1OC(=O)c1ccco1,0,0.23447813,13871 -260982,COc1cc(SC)ccc1C(=O)N1CCCCCC1,0,0.21610776,15209 -261002,COc1cc(C(=O)OCCN2CCOCC2)cc(OC)c1OC,0,0.24743643,12994 -261008,CCN(CC)c1ccc(C=Nc2ccc(C#N)cc2)c(O)c1,0,0.8202789,225 -261043,COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1,0,0.21611574,15208 -261062,C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1,0,0.28682023,10555 -261065,Cc1cc(O)ccc1NC(=O)c1ccccc1,0,0.22201532,14818 -261076,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.05307705,24089 -261078,O=C1C(C=NCc2ccco2)=C(O)c2ccccc21,0,0.47233444,3868 -261080,COc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1,0,0.41614604,5250 -261086,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,0,0.45890534,4199 -261093,C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.25071332,12741 -261097,COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC,0,0.31864864,8843 -261105,CC(Oc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.22338681,14719 -261123,COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1,0,0.3890052,6087 -261134,c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1,0,0.28458294,10695 -261142,Nc1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O,0,0.20922987,15739 -261172,CCc1ccccc1OCCCCCNCCO,0,0.26520944,11833 -261179,OC(COc1c(Cl)cc(Cl)cc1Cl)CN1CCCCC1,0,0.2165718,15174 -261180,CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.32734558,8439 -261181,CCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)O,0,0.20546989,16012 -261208,O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21,0,0.5414315,2542 -261209,Cc1nc(/N=C\N(C)C)sc1C(=O)Nc1ccccc1,0,0.28580868,10621 -261223,CCC(C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.20831485,15797 -261301,Cn1nnc(NC(=O)c2ccccc2F)n1,0,0.177654,18209 -261314,C=CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.30716103,9439 -261319,CCOC(=O)CC(=O)Nc1nnc(CC)s1,0,0.15068506,20173 -261343,COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.22382274,14690 -261349,C=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C,0,0.3444476,7705 -261357,CSc1nc2sc3c(c2c(=O)n1C)CCCC3,0,0.5122581,3100 -261360,Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)o1,0,0.23591179,13774 -261366,Cc1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.21337253,15427 -261373,CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1,0,0.2030215,16221 -261409,Cc1cc(OCC(=O)OC(C)C)c2c3c(c(=O)oc2c1)CCCC3,0,0.26130968,12068 -261425,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1,0,0.15471217,19890 -261466,O=P(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F,0,0.3179482,8897 -261468,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C,0,0.36733094,6836 -261489,CC1COC2C(O1)N(S(C)(=O)=O)CCN2S(C)(=O)=O,0,0.22464521,14606 -261498,CN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.24941409,12837 -261509,CC(C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.17699347,18265 -261520,Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1,0,0.53247136,2695 -261523,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)ccc1C,0,0.40160176,5685 -261541,Cc1nnc(C)n1/N=C/c1ccccn1,0,0.4320853,4838 -261548,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccnc1,0,0.25647026,12382 -261572,CCOc1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1,0,0.13930203,20898 -261594,CCCc1nc2sc3c(c2c(=O)n1N)CCC3,0,0.4184882,5182 -261607,CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1,0,0.1805345,17976 -261643,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2)C1,0,0.23042274,14174 -261656,CCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.1673182,18966 -261677,CCNc1nc(OCCNS(=O)(=O)c2cc(C)ccc2C)nc(N(C)C)n1,0,0.52101624,2910 -261739,CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1,0,0.13047113,21448 -261770,CC1(C)CC(=O)C(C=NCCc2ccccc2)=C(O)C1,0,0.18242262,17849 -261810,CCOc1ccc(OCCCCN(C)C)cc1,0,0.28111076,10901 -261826,COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC,0,0.44782034,4451 -261829,CC1(C)CC(=O)C(C#N)=C(NCCCO)C1,0,0.15979803,19548 -261841,Cc1ccc(OCCN2CCCCCC2)c(C)c1,0,0.22299644,14754 -261861,C=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O,0,0.084160775,23527 -261863,Cc1cccc(-n2c(O)c(C=Nc3ccccc3N)c(=O)[nH]c2=O)c1,0,0.50363165,3262 -261865,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)cc2)C1,0,0.19020309,17253 -261902,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1,0,0.56624424,2152 -261910,CCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12,0,0.45600864,4261 -261915,O=C(O)CP(=O)(c1ccccc1)c1ccccc1,0,0.18073405,17956 -261917,CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1C,0,0.19993807,16492 -261920,Cc1c(/C=N/n2cnnc2)c2ccccc2n1C,0,0.6109584,1595 -261937,CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br,0,0.18596259,17561 -261939,C=CCSc1nc(C)c(CC(=O)OCC(C)C)c(=O)[nH]1,0,0.08852132,23395 -261944,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc2ccccc2o1,0,0.6069143,1650 -261969,Cc1nn(-c2ccccc2)c(C)c1CCC(=O)O,0,0.11488965,22331 -261988,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(OC)ccc2OC)c1,0,0.497481,3377 -261990,C=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O,0,0.3831481,6267 -262003,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.40988857,5438 -262009,COc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(OC)c1,0,0.27997035,10977 -262027,O=C(Oc1ccc(Cl)cc1)N1CCCCC1,0,0.19279078,17044 -262036,OCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1,0,0.3637412,6941 -262044,CC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.1735001,18514 -262052,Cc1ccnc(NC(=O)Nc2ccc(F)cc2)c1,0,0.2731685,11358 -262057,CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C,0,0.29104185,10339 -262059,CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.20190698,16317 -262077,CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1,0,0.41025642,5427 -262083,COc1cc(CN2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC,0,0.23191683,14063 -262108,COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,0,0.27704206,11139 -262129,COc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0,0.22755384,14403 -262132,CC(=O)Nc1ccc(CN2CCCCCCC2)cc1,0,0.24173933,13399 -262133,Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.17325489,18540 -262158,CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N,0,0.54011124,2560 -262161,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.31973088,8781 -262165,O=C(NCCO)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.33448932,8124 -262200,COc1ccc(OC)c(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1,0,0.5117625,3108 -262206,O=C(CCCOc1ccccc1)N1CCCc2ccccc21,0,0.24127582,13426 -262210,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1,0,0.17240052,18597 -262217,CC(C)OCC(O)CSc1ccccn1,0,0.20160432,16345 -262248,O=C(CCCOc1ccccc1)n1nnc2ccccc21,0,0.28842676,10461 -262249,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccc1F,0,0.1267043,21678 -262250,N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2,0,0.50282127,3276 -262262,COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1OC,0,0.18840957,17380 -262274,COc1ccc2ccccc2c1CN1CCCC(CO)C1,0,0.4367762,4701 -262292,CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.23995003,13516 -262295,CCn1cc(Br)c(C(=O)Nc2ccc(F)c(Cl)c2)n1,0,0.40083387,5713 -262304,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.19595124,16795 -262310,CC(=O)c1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,0,0.15831338,19636 -262323,CCCCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.5939061,1794 -262325,COc1ccc(/C(N)=C/C(=O)C(C)(C)C)cc1,0,0.39251474,5971 -262327,Cc1ccc(N=Cc2ccc[nH]2)c(O)c1,0,0.43719357,4690 -262331,CC(C)n1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21,0,0.5563085,2296 -262344,COC(=O)c1ccc(N2C(=O)CC(SCCN)C2=O)cc1,0,0.15202369,20076 -262356,CC1(C)CC(=O)C(C=NCCc2ccc(O)cc2)=C(O)C1,0,0.1693434,18804 -262377,O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccc(Br)cc1,0,0.22011796,14950 -262385,CCOC(=O)c1c(N)sc(C(=O)N2CCCC(C(N)=O)C2)c1C,0,0.17009053,18748 -262398,CCc1cc2c(N3CCN(c4ccccc4)CC3)ncnc2s1,0,0.4391918,4641 -262417,CC(C)CC1C(C#N)=C(N)SC(N)=C1C#N,0,0.38505718,6204 -262418,CN(C)c1ccc(C(=S)N2CCOCC2)cc1,0,0.19128238,17185 -262419,CCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1,0,0.20127752,16375 -262422,CCOC(=O)C1=C(O)CSC1=Nc1ccccc1,0,0.3535434,7327 -262427,Cc1nc(C)c(C(=O)Nc2ccccc2)s1,0,0.33910212,7906 -262439,CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.3265274,8479 -262441,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.18580812,17577 -262452,Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C,0,0.39401048,5922 -262458,O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccco1,0,0.3172915,8932 -262470,O=C1CC(=O)N(c2ccc(Cl)cc2Cl)C(=O)N1,0,0.42815128,4936 -262488,CCCCC1CCC(c2nc(-c3ccccn3)no2)CC1,0,0.23005721,14204 -262490,Cc1cc(C)c(S(=O)(=O)NCCCN2CCOCC2)cc1Br,0,0.21246295,15487 -262514,CCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.26462272,11870 -262523,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl,0,0.40382946,5612 -262529,CCOC(=O)CSc1nc(N)nc(C)c1Br,0,0.1714057,18660 -262532,Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1,0,0.2300384,14206 -262549,CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O,0,0.29566392,10078 -262558,COc1cccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)c1,0,0.14904061,20296 -262560,Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1,0,0.58613795,1888 -262572,Cc1cc2ncn(C(=O)c3c(-c4ccccc4)noc3C)c2cc1C,0,0.5367782,2620 -262574,C#CCOC(=O)CCCC(=O)Nc1ccccc1OC,0,0.15820447,19648 -262577,NC(=O)NC(c1ccccc1)c1ccccc1F,0,0.34393418,7725 -262579,CCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.3906245,6027 -262581,CCCc1nc(C)c(-c2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.42446068,5021 -262582,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC,0,0.15812565,19657 -262583,O=C(O)c1ccccc1C(=O)OCCCCOC(=O)c1ccccc1C(=O)O,0,0.12054302,22044 -262584,COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09948482,22998 -262602,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.42660925,4979 -262628,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,0,0.38572165,6183 -262629,CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1,0,0.1335502,21284 -262642,CC(C)OC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0,0.2632054,11965 -262653,O=C(CNC(=O)c1ccccc1F)NC1CC1,0,0.11412026,22380 -262663,CCC(=O)N1CCN(CCN=CC2=C(O)CC(c3cccs3)CC2=O)CC1,0,0.22001794,14958 -262665,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1OC,0,0.2657338,11802 -262680,CCOc1ccc(C(=O)COC(=O)CC)cc1,0,0.1922584,17089 -262712,CCOc1cccc(OCCCNCCCOC)c1,0,0.28272945,10800 -262720,CC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1,0,0.24214321,13362 -262722,Cc1cc(C)cc(N2C(=O)CC(N3CCOCC3)C2=O)c1,0,0.28510633,10662 -262723,COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1,0,0.12736149,21644 -262729,COc1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1,0,0.61938316,1501 -262737,COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1,0,0.16938204,18799 -262745,CC(=O)Nc1c(Cl)n(C(C)=O)c2ccccc12,0,0.24068716,13466 -262747,Nc1nc(CSc2nc3ccccc3[nH]2)cs1,0,0.2650098,11841 -262753,CCOc1ccc2[nH]c(C)c(CN(C)C)c(=O)c2c1,0,0.527456,2790 -262765,CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(CC)Cc2ccccc2-3)S1,0,0.32765505,8425 -262766,COCc1cc(=O)n2[nH]c(-c3ccccc3)cc2n1,0,0.31276157,9166 -262773,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,0,0.4679534,3973 -262774,Cc1nc2ccccc2c(=O)n1CCCO,0,0.18371762,17745 -262776,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1,0,0.3755469,6538 -262778,CC1=C(C(=O)OCC2CCCO2)C(c2cccc(O)c2)NC(=O)N1,0,0.14306526,20680 -262782,CCC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1,0,0.15593933,19811 -262784,CCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1,0,0.27586097,11211 -262792,COc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1Br,0,0.25077596,12739 -262803,COc1ccc(Cl)cc1C(=O)n1nc(C)cc1C,0,0.38625816,6169 -262806,CC(C)Cc1cc(-c2ccco2)c(C#N)c(N)n1,0,0.4881933,3554 -262819,CCC(=O)c1ccc(CCCCCC(=O)O)s1,0,0.20213349,16291 -262823,c1ccc2c(c1)ncc1cccn12,0,0.14426087,20594 -262834,CSc1ccccc1N=Cc1nc(-c2ccccc2)oc1O,0,0.5792887,1975 -262838,Oc1ccccc1C(=S)N1CCCCC1,0,0.30309147,9654 -262839,CCS(=O)(=O)Nc1ccc(-c2ccc(NS(=O)(=O)CC)c(OC)c2)cc1OC,0,0.216424,15186 -262860,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.53170484,2712 -262863,CCCNC(=O)c1ccccc1C(=O)NCCC,0,0.24504821,13151 -262867,COc1cccc(OCCCCSc2ncccn2)c1,0,0.25193775,12658 -262874,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)nc(-c3ccccc3)n2)c1,0,0.28537607,10650 -262878,CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CCCC2=O)N1,0,0.2992029,9888 -262881,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1c[nH]c2ccccc12,0,0.3354452,8075 -262882,CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1,0,0.61307603,1570 -262917,CCOC(=O)C1=C(O)CSC1=Nc1cccc(Cl)c1,0,0.42392382,5039 -262927,CC(=O)c1cc(F)c(N2CCCC2)cc1C,0,0.22044021,14929 -262946,C=CCc1ccccc1OCCCCN1CCCC1,0,0.36146712,7041 -262953,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.10073446,22957 -262954,Cc1cccc(N2C(=O)C3C4C=CC(C4)C3(C)C2=O)c1,0,0.124323234,21825 -262958,COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)cc1,0,0.3757105,6530 -262964,Cc1cccc(NC(=O)Nc2cccc(F)c2)n1,0,0.2890525,10430 -262992,FC(F)(F)c1cccc(N2CCN(Cc3cccnc3)CC2)c1,0,0.21955243,14988 -263008,N=C1C=CC=C2C1=NC1(CCCCC1)N2O,0,0.21851882,15054 -263035,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1,0,0.40245032,5658 -263036,CC1CCCC(C)N1C(=O)Nc1cccc(Cl)c1,0,0.25547174,12434 -263047,Cc1cccc(-c2nc3ccccc3c3nncn23)c1,0,0.3677278,6818 -263048,CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.27731556,11126 -263086,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.13278595,21320 -263099,CCCCCCOC(=O)Sc1nc2ccccc2o1,0,0.34943572,7489 -263104,CCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1,0,0.19457553,16894 -263115,Cc1ccccc1C(=O)Nc1ccc(Br)cn1,0,0.36551058,6890 -263117,CC1C2CC(C(CN(C)C)/C2=N/O)C1(C)C,0,0.3290308,8361 -263129,CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC)cc2)cc1,0,0.16413832,19218 -263180,CC(C)C12CN3CC(C(C)C)(CN(C1)C31C(=O)Nc3ccccc31)C2=O,0,0.22116034,14884 -263185,COCCNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.16681284,19004 -263193,Cc1cc2c(cc1C)C(=O)NC(C)(C)C2,0,0.38504672,6205 -263211,O=C(NCc1ccccc1)c1ccc(/C=N/O)nc1,0,0.41135588,5380 -263228,COc1cc(CO)c(C2(CO)CCCC2)cc1OC,0,0.2973873,9989 -263238,COc1cc(CNc2ccccc2SC)ccc1O,0,0.37603852,6515 -263252,CCOc1ccc(S(=O)(=O)N2CCCCC2)c2ccccc12,0,0.3214207,8699 -263258,COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C,0,0.30737388,9424 -263262,CC(=O)N(CCN(C(C)=O)c1ccccc1)c1ccccc1,0,0.2448472,13164 -263277,COCC(=O)NCc1ccc2c(c1)OCO2,0,0.1559879,19806 -263282,COc1ccc(C(=O)NCc2ccccc2OC)c(OC)c1,0,0.17872907,18113 -263294,COc1ccc(Cc2nc(-c3ccc(Br)cc3)no2)cc1,0,0.22136484,14865 -263305,CCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10301128,22856 -263313,O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Br)o1,0,0.16764459,18939 -263331,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.19923271,16539 -263346,O=C(c1cccc(F)c1)N1CCc2ccccc21,0,0.34052694,7854 -263365,CC(=NCCN1CCOCC1)C1=C(O)c2ccccc2C1=O,0,0.34381768,7729 -263384,CCOc1ccc(C(=O)Nn2cnnc2)cc1,0,0.29128534,10325 -263411,COCCCNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.18865013,17360 -263425,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2ccccc21,0,0.494967,3418 -263426,COc1ccccc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1,0,0.426799,4974 -263463,Cc1ccoc1C(=O)NCc1occc1C(=O)O,0,0.09201589,23277 -263471,CCOC(=O)c1ccc2[nH]c(C)c(CCC(C)=O)c(=O)c2c1,0,0.2343269,13887 -263476,COc1ccc(NC(=O)CC2CCCCC2)cc1OC,1,0.20445794,16088 -263478,Cc1ccc2cccc(OC(=O)N(C)c3ccccc3)c2n1,0,0.57127446,2074 -263489,COc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,0,0.14949737,20260 -263495,CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(=O)CC)c12,0,0.3319273,8226 -263500,CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1,0,0.14460154,20578 -263504,Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1,0,0.3383518,7936 -263537,CCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O,0,0.2649041,11847 -263543,CCOC(=O)Nc1sc(NS(=O)(=O)c2ccccc2)nc1C,0,0.30748653,9420 -263587,Cc1occc1C(=O)NCc1ccc2c(c1)OCO2,0,0.207333,15865 -263640,COc1ccccc1N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.48449922,3618 -263651,COc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O,0,0.48418206,3625 -263669,COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1,0,0.3279234,8411 -263691,COc1ccc(CN2CCCCC2C)c(C)c1C,0,0.28957266,10408 -263697,O=C(COc1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1,0,0.12219069,21947 -263701,COCCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O,0,0.15719719,19720 -263702,Cc1ccc(OCCNC(=O)c2ccco2)cc1C,0,0.21482912,15321 -263713,Cc1ccc2oc(Nc3nc(C)cc(C)n3)nc2c1,0,0.59024614,1833 -263724,Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O,0,0.39806128,5789 -263764,COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC,0,0.16904879,18835 -263774,Cn1c(NC(=O)c2ccco2)cc(=O)n(C)c1=O,0,0.104237795,22811 -263804,O=C(CCN1CCc2ccccc2C1)Nc1ccccc1,0,0.26749888,11700 -263805,COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1,0,0.15542324,19847 -263807,CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21,0,0.22312005,14739 -263811,CCCOc1ccc(CC(CC(=O)O)(C(=O)O)C(=O)O)cc1,0,0.15154873,20108 -263819,CCCC1=C(C(=O)OCC)C(c2ccccc2OC)NC(=O)N1,0,0.34498486,7678 -263839,Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)c1,0,0.20375243,16153 -263849,C=CCNc1ncnc2ccc(Br)cc12,0,0.3317569,8237 -263850,Cc1oc(/N=C/c2ccc(Cl)cc2)c(C#N)c1C,0,0.6843544,919 -263851,CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.07780934,23701 -263862,CC(CC(=O)NC1CCSC1=O)c1ccccc1,0,0.20011841,16469 -263877,CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1,0,0.39186013,5991 -263889,Cc1cccnc1NC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.46883282,3950 -263921,CCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O,0,0.22053523,14923 -263941,CCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC,0,0.1145097,22356 -263984,Cc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.16234837,19354 -264006,O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.2301954,14192 -264012,Cc1ccc(OCCOCCn2ccnc2)c(Br)c1,0,0.19208412,17102 -264018,CCCCN1CCc2c([nH]c3ccccc23)C1=O,0,0.4296535,4907 -264027,CCCCCCc1ccc(-c2ncc(N)cn2)cc1,0,0.21254058,15482 -264065,O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1Cl,0,0.52042586,2920 -264072,Cc1cccc(NC(=O)c2ccccc2O)c1C,0,0.56293756,2196 -264082,Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.25648946,12381 -264088,CCC1(C)CC(CC(=O)O)(c2ccccc2OC)CCO1,0,0.14110938,20802 -264105,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.37692872,6479 -264139,COc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2,0,0.2755181,11234 -264154,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1OC,0,0.37827396,6428 -264168,COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1,0,0.4102762,5425 -264184,COc1ccc(NC(=O)N2CCCc3ccccc32)cc1,0,0.35402596,7308 -264188,CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O,0,0.37033495,6717 -264203,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1C,0,0.30412653,9595 -264208,O/N=C/c1cccn1-c1ccc(O)cc1,0,0.5183971,2954 -264212,CC(=O)Nc1ccc(OC/C=C(\C)Cl)cc1,0,0.44752872,4460 -264215,CS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.16686746,18999 -264233,CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC,0,0.39229926,5980 -264242,CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1,0,0.44978148,4408 -264269,Cc1nc2ccccc2n1-c1ccccc1,0,0.3533011,7334 -264270,COCCCNC(=O)COc1ccc(Cl)c(C)c1,0,0.18069176,17963 -264276,C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(O)c1,0,0.48397326,3627 -264278,N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2,0,0.59086895,1822 -264319,COCc1cc(C)nc(Nc2ccc(C)c(C)c2)c1C#N,0,0.59982306,1734 -264333,O=S(=O)(NCCOCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.2259868,14523 -264365,N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2,0,0.56849146,2116 -264410,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NCCN)n2)cc1,0,0.30415943,9594 -264413,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(OC)c1,0,0.48047042,3705 -264464,Cc1cc(-n2nc(C)cc2C)nc(NS(=O)(=O)c2ccccc2)n1,0,0.26102057,12083 -264472,O=C(COc1ccc(Cl)cc1Cl)NCc1ccncc1,0,0.24159797,13408 -264498,CCC/C(=N\O)c1c[nH]c2ccccc12,0,0.38402548,6236 -264527,COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.26481572,11855 -264571,C=C(C)CSc1nc2c(cc1C#N)CCC2,0,0.3756823,6532 -264615,CSc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1,0,0.30153388,9751 -264618,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1F,0,0.17649212,18302 -264628,CCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2C)c1,0,0.13138498,21397 -264675,CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1,0,0.2813122,10890 -264686,CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl,0,0.41075566,5407 -264713,CCN(CC)CC#CC(C)OCOCC#CCOC,0,0.2266155,14480 -264714,C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Br)cc1,0,0.265811,11800 -264741,COc1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.22169788,14839 -264745,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1,0,0.2838139,10732 -264753,COc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.5331979,2676 -264756,CN(C(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.21157986,15550 -264769,O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.23847724,13621 -264798,CCC1(N(C(C)=O)c2ccc(OC)cc2)C(=O)c2ccccc2C1=O,0,0.41965157,5153 -264810,Clc1nnc2ccc(-c3ccccc3)nn12,0,0.3398018,7884 -264838,CN(C)S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.08544087,23488 -264852,CCNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.26840055,11645 -264857,CCOc1cccc(C(=O)Nc2cccnc2)c1,0,0.24460074,13182 -264865,CCN(CC)c1ccc(C(NC(C)=O)NC(C)=O)cc1,0,0.28379723,10735 -264868,CC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1,0,0.39789048,5792 -264877,CCOC(=O)c1cn(CC)c2cc(N3CCOCC3)c(F)cc2c1=O,0,0.21511477,15292 -264919,CCCCOC(=O)CSc1nnc(N)s1,0,0.081077635,23623 -264926,Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1,0,0.20892608,15761 -264931,CCC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O,0,0.14921159,20282 -264951,COc1ccc(C(N)=O)cc1N,0,0.25358963,12542 -264954,CSC(=NS(=O)(=O)c1ccc(C)cc1)SC,0,0.23763964,13671 -264988,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.08606856,23471 -265000,COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC,0,0.54904497,2435 -265016,COc1ccc(N2CCN(C(=O)C34CCC(C)(C(=O)C3)C4(C)C)CC2)cc1,0,0.124968104,21786 -265035,CP(C)(=O)CCC(=O)O,0,0.18620424,17549 -265067,Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1,0,0.26361245,11942 -265073,COc1ccc(OC)c(S(=O)(=O)n2cnc3cc(C)c(C)cc32)c1,0,0.59209365,1812 -265086,N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccc(O)cc1,0,0.5294852,2754 -265088,CCCN=Cc1sc2ccc(OCC)cc2c1O,0,0.45145267,4370 -265091,Cc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1,0,0.40128222,5692 -265093,CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1,0,0.23804162,13646 -265099,COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13657352,21088 -265117,CC(=O)Nc1cccc(NC(=O)CCCC(=O)O)c1,0,0.12474871,21798 -265135,COc1ccccc1N1C(=O)CCC1(C#N)c1ccccc1,0,0.35600817,7226 -265144,Cc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1,0,0.23731633,13688 -265145,Cc1cccn2cc(-c3ccc(F)cc3)nc12,0,0.3858305,6177 -265154,CCSC(C)CC1CC(=O)CC(=O)C1,0,0.31989887,8770 -265179,Fc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1,0,0.285889,10612 -265209,Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C,0,0.15918434,19592 -265228,COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC,0,0.5703897,2086 -265232,CC(C)c1ccc(OC(=O)NCCO)cc1,0,0.19554086,16825 -265272,CC(C)(CO)NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.35390523,7311 -265282,Cc1ccc(CC2CC(=O)N(Cc3ccco3)C2=O)cc1,0,0.33011696,8313 -265285,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OC,0,0.21243168,15491 -265286,CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.2951645,10100 -265291,CN(C(=O)OCc1ccccc1)C(CC(N)=O)C(=O)O,0,0.09254511,23259 -265294,CCOc1ccc(NC(=O)CCC(=O)OC)cc1,0,0.1592809,19583 -265303,Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C,0,0.23639092,13743 -265305,CCOC(=O)c1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.13258235,21331 -265309,COc1ncnc2sc3c(c12)CCCC3,0,0.4884455,3542 -265330,COC(=O)c1c(O)ccc(Oc2ccccc2)c1C(=O)OC,0,0.3544378,7294 -265331,COc1ccc(C)cc1S(=O)(=O)NC1CCCCC1,0,0.22290583,14762 -265371,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.3419959,7790 -265396,COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1,0,0.2516763,12673 -265402,COc1ccc([C@H]2CC(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1,0,0.6954578,829 -265409,CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.083908215,23539 -265422,Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1,0,0.7637302,441 -265439,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1,0,0.16817807,18896 -265448,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.20284212,16239 -265454,Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21,0,0.1736214,18505 -265456,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.2946924,10127 -265468,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.25418326,12506 -265505,COC/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1,0,0.500338,3311 -265508,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.5455287,2486 -265558,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C,0,0.32433388,8575 -265561,CCOc1ccc(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC,0,0.31796706,8896 -265568,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,0,0.58321714,1926 -265576,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.1677025,18932 -265593,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.31605858,9003 -265598,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.25859937,12252 -265601,O=C1C=C(c2cccc(Br)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.499758,3329 -265623,C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(C)c(C)c2c1=O,0,0.31646395,8979 -265640,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,1,0.13288179,21315 -265654,CCc1ccc(Cn2ncc3c(C(=O)O)cc(C)nc32)cc1,0,0.13617985,21109 -265660,c1ccc(Cn2cc(-c3ccccc3)cn2)cc1,0,0.3608936,7078 -265663,c1ccc(-c2ccncc2)nc1,0,0.30798656,9392 -265672,CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc2ccccc2c1,0,0.33002636,8322 -265698,CCC(=O)C(C#N)(c1ccc(OC)c(OC)c1)C(C)C,0,0.1875854,17433 -265711,COc1ccc2cc(CO)n(C)c2c1,0,0.33437642,8129 -265713,CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@H]1N2C,0,0.31131864,9237 -265716,COc1ccc2c(c1)c1c(n2C)[C@@H]2CC=C(CO)[C@@H](C1)N2C,0,0.3936586,5928 -265739,CNC(=O)CC(CC(=O)c1ccccc1)c1ccccc1,0,0.2735822,11340 -265750,[O-]/[N+](=C/c1ccccc1)c1ccccc1,0,0.48370513,3634 -265752,O=C1CC(c2ccccc2)NN1,0,0.18178695,17896 -265774,COc1ccc(/[N+]([O-])=C/c2ccco2)cc1,0,0.4716101,3890 -265776,CC(C)(C)C(CO)NC(=O)c1ccc[nH]1,0,0.18172097,17905 -265789,CCOC(=O)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C,0,0.30270433,9677 -265792,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1,0,0.4241519,5035 -265796,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1,0,0.22537187,14558 -265799,CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.35832745,7149 -265802,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1,0,0.19324593,17011 -265807,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.5045794,3239 -265812,CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(Cl)cc2)CC1,0,0.3232606,8626 -265823,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1,0,0.22831313,14342 -265843,CCOC(=O)c1[nH]cnc1C(=O)N1CCC(C)CC1,0,0.21062127,15623 -265846,C[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,0,0.21146393,15561 -265852,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.36090833,7076 -265887,CN(C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1)C1CCCCC1,0,0.18112613,17939 -265889,CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1,0,0.15307176,20001 -265894,CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.26552883,11815 -265897,CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1,0,0.28751102,10520 -265905,CC(C)C[C@@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CO)CC(C)C,0,0.31570572,9022 -265906,C=C[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C=C)C(C)C,0,0.43066716,4879 -265918,C=CCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC,0,0.27798167,11082 -265931,COc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.35414642,7304 -265955,O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccc(Br)cc21,0,0.33970734,7890 -265964,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C(F)(F)F)cc21,0,0.29483017,10120 -266003,O=C1CC[C@@H]2CC3(C[C@@H]4CCN1[C@H]24)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1,0,0.36591357,6883 -266011,O=C(Nc1ccccc1)O[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.21698987,15147 -266016,C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](C(C)(C)C)CCC1=O,0,0.19593388,16797 -266024,O=C(N[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1)OCc1ccccc1,0,0.21786752,15088 -266029,CC(=O)Nc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1,0,0.15147398,20116 -266044,Cc1ccc2ncccc2c1,0,0.31562883,9029 -266060,CCOC(=O)N1c2ccccc2C=CC1OCC,0,0.3089901,9338 -266110,CCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12,0,0.39602995,5844 -266119,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,0,0.21016645,15657 -266174,CCOC(=O)c1c(CN2CCOCC2)oc2ccc(OC)cc12,0,0.34821326,7548 -266183,O=c1sc2ccccc2n1CCOc1ccccc1,0,0.31225213,9190 -266198,CCc1nccn1S(=O)(=O)c1ccc(Br)cc1Br,0,0.37021858,6722 -266254,O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1,0,0.23505971,13839 -266255,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2csnn2)o1,0,0.16420305,19212 -266277,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2CC)cc1C,0,0.08508303,23502 -266299,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)C,0,0.114630915,22350 -266313,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,0,0.44059122,4608 -266326,CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1,0,0.11801558,22178 -266328,Nc1sccc1C(=O)c1ccccc1,0,0.34229866,7783 -266360,CN(CC(=O)NCC1CCCO1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.1703333,18732 -266381,Cc1ccccc1NC(=O)C(C#N)Cc1cccnc1,0,0.10236739,22891 -266382,COC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1,0,0.07729133,23711 -266386,CCOC(=O)CNC(=O)C1CCCN(c2ncccn2)C1,1,0.14939754,20268 -266395,CCOC(=O)N1CCN(c2cc(C)c(C(C)=O)cc2F)CC1,0,0.1783299,18139 -266406,CC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1,0,0.12037059,22054 -266409,CC(=O)NC(C(=O)NCC(N)=O)C(C)C,0,0.13964549,20878 -266425,COc1ccc(CSc2nnc(N)s2)cc1F,0,0.123441234,21876 -266449,COC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1,0,0.2718726,11438 -266468,Cc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.20093152,16397 -266488,CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O,0,0.24962184,12822 -266489,CCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,0,0.49972358,3330 -266497,COc1ccc(C)cc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.2521122,12641 -266510,COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.10998184,22568 -266537,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Cl,0,0.19469818,16880 -266556,Cc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1521925,20066 -266558,CCN(CC)C(NC(=O)c1ccccc1)C(=O)c1ccccc1,0,0.4292783,4913 -266585,CCOC(=O)CNC(=O)CSc1nnnn1-c1cc(C)ccc1C,0,0.14776714,20380 -266587,CS(=O)(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1c1ccccc1F,0,0.043327708,24141 -266672,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0,0.08173291,23603 -266702,CCN(CC)Cc1cc2ccccc2c2c1COC2,0,0.48941413,3523 -266727,O=C(Nc1ccc(F)cc1)C1CCN(c2nnnn2-c2ccccc2)CC1,0,0.16286296,19318 -266738,CCC1(C(=O)OC)NC(c2ccccc2OC)C2C(=O)N(C)C(=O)C21,0,0.1600961,19526 -266742,O=C(O)c1cc2ccc3ccccc3c2[nH]1,0,0.18494527,17655 -266791,CCCCSc1nn[nH]n1,0,0.17301135,18555 -266800,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.38470826,6215 -266804,CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.20997679,15676 -266813,CC(C)n1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27164927,11459 -266817,O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,0,0.28291643,10785 -266819,Cc1oc(C(C)(C)C)cc1C(=O)NCC(=O)NCC(=O)O,0,0.08355995,23552 -266820,COC1(OC)C(=N/O)/C(=N\O)CCC1O,0,0.1923743,17076 -266821,CCS(=O)(=O)CCSc1nc2ccccc2s1,0,0.2930513,10221 -266833,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(F)c2)cc1,0,0.19231856,17080 -266841,CCNC(=O)C1CC(=O)N(CC)C(=Nc2cc(Cl)c(O)c(Cl)c2)S1,0,0.26394698,11916 -266843,CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12,0,0.32007003,8760 -266846,CC(c1ccc(F)cc1)n1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1,0,0.19162294,17150 -266855,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)CC1,0,0.32370386,8601 -266865,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1,0,0.12658206,21689 -266899,Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)C2)cc1,0,0.20404813,16127 -266915,COc1ccc(N2C(=O)CN=C2Nc2cccc(C)c2C)cc1OC,0,0.21309592,15446 -266916,Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14806972,20359 -266942,CC(C)OC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.14582942,20497 -266968,COc1cc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc(OC)c1,0,0.22738892,14414 -266974,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.6908192,868 -266978,O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2818042,10855 -267010,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1,0,0.46707514,4006 -267013,CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1,0,0.16806534,18909 -267027,Cc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.26541352,11820 -267032,CCCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1,0,0.5570694,2285 -267048,CC1CCCCN1C(=O)CSc1ccc(-c2ccc(F)cc2)nn1,0,0.07233057,23843 -267056,Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,0,0.3353261,8083 -267095,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.20717928,15876 -267123,Cc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1,0,0.5118626,3106 -267128,CCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1,0,0.07320473,23826 -267153,CCc1cccc2c(=O)c(C(=O)N3CCOCC3)c[nH]c12,0,0.14617938,20477 -267156,CCOc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1,0,0.43605852,4722 -267160,CC(C)n1nnnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.15884495,19613 -267186,COc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C3CCCCC3)CC2)c1OC,0,0.1849388,17656 -267205,FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1,0,0.32313728,8633 -267221,O=C(O)CN1C(=O)CSc2ccccc21,0,0.08328691,23564 -267235,COc1ccc(-c2[nH]nc3c2C(c2ccncc2)C(C#N)=C(N)O3)cc1,0,0.5509938,2388 -267238,CC(C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1)S(C)(=O)=O,0,0.18458568,17685 -267250,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)c1,0,0.169629,18785 -267267,CCOc1ccc(C(=O)C2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.16525629,19131 -267293,Cc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1,0,0.20909627,15744 -267307,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.0867788,23443 -267309,CCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.22384273,14686 -267316,O=C(O)c1cc2ccccc2n1-c1ccccc1,0,0.23435704,13884 -267322,COc1ccc(C(=O)NCC(C)CN(C)C)cc1,0,0.24162994,13403 -267326,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2,0,0.31222317,9194 -267329,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2C)n1,0,0.20541976,16016 -267353,COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.19956857,16517 -267354,O=C(O)CN1C(=O)CC(Cc2ccccc2)C1=O,0,0.1440532,20610 -267363,Cc1ccc2c(c1)C(c1ccccc1)NCC(=O)N2,0,0.5490479,2434 -267379,CCOCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23355801,13941 -267386,CCC(O)(CCN1CCCCC1)c1ccccc1,0,0.47283867,3856 -267400,Cc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12,0,0.6208278,1484 -267404,CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1,0,0.4660484,4040 -267438,COc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1OC,0,0.105721354,22743 -267446,COCCN(C(=O)Cc1cccs1)c1nnc(-c2ccncc2)s1,0,0.15583055,19818 -267501,CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1,0,0.33487868,8103 -267511,COc1ccc(N2CCN(C(=O)Cn3nnc(-c4cccs4)n3)CC2)cc1,0,0.19333409,17003 -267519,COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(C)cs4)n3C)oc12,0,0.34313306,7752 -267522,CCC(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1,0,0.37117156,6688 -267531,Cc1ccc2c(c1C)NC(C(=O)O)C1CC=CC21,0,0.27062914,11532 -267539,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cc2c1,0,0.37677255,6484 -267558,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)cc1,0,0.17549653,18375 -267590,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.18363918,17753 -267622,COc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C2CSC(=O)C2)c1,0,0.2189938,15031 -267644,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.28588027,10614 -267651,CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.14302865,20684 -267661,COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccccc3C)NC(C)=O)CC2)cc(OC)c1OC,0,0.3809083,6329 -267673,O=C(O)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.2242565,14648 -267675,CCOc1ccccc1C(=O)Nc1nncs1,0,0.34035665,7859 -267676,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1OC,0,0.1382377,20967 -267686,COCCn1nnnc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1766802,18291 -267692,C#CCNc1nc(CC)nc2c1nnn2Cc1ccccc1F,0,0.29257792,10255 -267731,CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.2199554,14963 -267771,Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2,0,0.35716632,7184 -267772,COc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1,0,0.26749194,11702 -267783,CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.276251,11189 -267786,CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3OC)cc21,0,0.15977105,19553 -267812,CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1,1,0.649887,1191 -267815,Clc1ccccc1Cn1nnc2c(Nc3ccccc3)ncnc21,0,0.32241133,8663 -267816,CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1,0,0.08378197,23541 -267831,CCOC(=O)c1cc2sccc2n1CC(=O)OC(C)C,0,0.21418878,15363 -267841,Cc1noc(C)c1C(=O)OC(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.19167045,17147 -267882,CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCC(C(N)=O)CC1,0,0.08462513,23513 -267887,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCC3CCCO3)c3ccccc3)n2)o1,0,0.1333133,21295 -267906,O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N(CCO)CCO,0,0.28790307,10493 -267918,COC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.24757168,12983 -267936,CCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1,1,0.7674665,430 -267949,COc1ccc(OC)c(C(=O)c2oc3ccccc3c2NC(C)=O)c1,0,0.48165226,3679 -267962,COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)cc1,0,0.22424725,14650 -267966,Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1,0,0.18040523,17988 -267967,COC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.077035815,23719 -267977,CN(C)S(=O)(=O)c1ccc2c(c1)C(CC(=O)O)OC2=O,0,0.19628865,16756 -267986,COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC,0,0.6748594,980 -267993,C/C(Cl)=C/Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C,0,0.25160187,12679 -267997,CN(C)c1nc(Nc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.45565942,4271 -268000,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1,0,0.17732467,18243 -268044,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC,0,0.70099413,789 -268046,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(C)=O)cc1,0,0.3332008,8180 -268056,O=C(CCCCCC(=O)N(CCO)CCO)N(CCO)CCO,0,0.25979874,12157 -268072,C=CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.52308065,2868 -268075,CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.14060393,20826 -268079,CC(C)c1ccccc1N1CC(C(=O)O)CC1=O,0,0.17873414,18112 -268080,CCCCn1c(SCC(=O)OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.0752927,23772 -268090,O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1,0,0.14821038,20350 -268100,NC(=O)C1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1,0,0.1847764,17666 -268107,COC(=O)NCC(C)OC(=O)Nc1cccc(Cl)c1,0,0.20004372,16482 -268117,COc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C,0,0.46648896,4027 -268122,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1,0,0.2990499,9894 -268140,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1,0,0.19732745,16684 -268161,O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.3144384,9082 -268188,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.29201874,10285 -268190,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.29574582,10075 -268217,CC(=O)Nc1cccc(NC(=O)CSc2nnnn2C(C)C)c1,0,0.14078206,20815 -268225,COC(=O)c1ccccc1NC(=O)Nc1cccnc1,0,0.17551987,18374 -268235,CC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1,0,0.31911463,8816 -268245,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)O)o3)cs2)cc1,0,0.18361853,17756 -268291,O=C(/C=N/O)CCCCCN1CCCCCC1,0,0.46221033,4118 -268293,CCCc1nc(SCC(N)=O)[nH]c(=O)c1CC,0,0.06428531,23973 -268296,CCOC(=O)CNC(=O)CSc1nc(N)cc(N)n1,0,0.1783524,18138 -268317,O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.18765949,17428 -268318,CCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1,0,0.16148125,19431 -268326,O=C1NC(c2ccccc2)C(C(=O)c2cccs2)=C1O,0,0.4364326,4712 -268352,CCn1c(SCC(N)=O)nnc1-c1ccc(OC)c(OC)c1,0,0.07337776,23819 -268377,COc1ccccc1CNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O,0,0.3623073,7006 -268400,Cc1cccc(-c2nnc(N)s2)c1,0,0.20157073,16349 -268409,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccccc3F)ccc1=O)OCCO2,0,0.2735295,11343 -268437,CCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.2895559,10409 -268448,COc1cccc(-c2nnc(SCc3cccnc3)o2)c1,0,0.17764698,18211 -268461,COc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC,0,0.34191748,7795 -268468,COCCn1c(SCC(=O)N2CCCCC2)nc2cccnc21,0,0.124021195,21844 -268469,CCCCSc1nsc(NC(C)=O)n1,0,0.24018079,13499 -268486,COc1ccc(Nc2nc(C)c3ccccc3n2)cc1,0,0.686163,905 -268487,Cc1nnc(SCc2ccc(Cl)cc2)n1CC1CCCO1,0,0.19617416,16770 -268488,COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1,0,0.13809592,20979 -268492,CCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1,0,0.36983135,6741 -268496,Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccc(F)cc3)C2)n1,0,0.16732013,18964 -268499,COc1cccc(Nc2cc(C)nc3ccccc23)c1,0,0.6373411,1318 -268523,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.16925201,18810 -268554,CC(C)CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.08875485,23386 -268555,CCOc1cc(NS(=O)(=O)CC)c(OCC)cc1NC(=O)c1ccco1,0,0.12449928,21811 -268559,CC(C)Nc1nc(NC(C)C)nc(C(N)=O)n1,0,0.21093895,15599 -268565,COc1cccc(OC)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.12952836,21500 -268592,COCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,0,0.53159857,2717 -268606,C/C(Cl)=C/Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.121662304,21971 -268608,CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.14407977,20609 -268620,CCc1c(C)nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c1C,0,0.39138073,6008 -268637,CC(C)COc1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.38661242,6160 -268641,CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C,0,0.23566276,13792 -268658,CCCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2,0,0.2828816,10787 -268686,CCN(CC)C(=O)CSc1nc2cccnc2n1-c1ccccc1OC,0,0.42674938,4976 -268688,O=C(CSc1nnc(COc2cccc3cccnc23)o1)c1ccc(F)cc1,0,0.5509527,2392 -268691,C/C(Cl)=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.48831484,3549 -268705,CC(C)(C)C(=O)NC1CCN(C(=O)N2CCCC2)CC1,0,0.17912383,18076 -268706,Cn1nc(OCC(N)=O)ccc1=O,0,0.1351214,21183 -268710,O=C(O)CSCCCC(=O)Nc1ccc(Br)cc1,0,0.0914021,23299 -268743,CCN(CC)c1ccc2c(C)c(CN3CCOCC3)c(=O)oc2c1,1,0.47194538,3877 -268758,COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,0,0.3547126,7280 -268760,CC1CCc2c(nc3ncnn3c2N2CC(C)OC(C)C2)C1,0,0.24745177,12991 -268769,CC1(C)CC(=O)C(C=NCCN2CCN(CCCCS(=O)(=O)O)CC2)=C(O)C1,0,0.070826575,23876 -268805,CCCn1c(SCC(=O)NC)nnc1C(C)C,0,0.1820468,17879 -268850,COc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,0,0.44313723,4554 -268860,CCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.11682282,22241 -268902,CCCOC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC,0,0.12466611,21803 -268941,Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1,0,0.24840303,12914 -268944,CCOC(=O)c1csc(NC(=O)CSc2nnnn2CC)n1,0,0.15471095,19891 -268945,CCOc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.3347476,8110 -268946,O=C(c1ccccc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1,0,0.20537233,16021 -268963,CC(C)CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1,0,0.1075856,22670 -268965,CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccccc3)c(=O)c2c1,0,0.3705311,6709 -268980,CN1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.14946106,20264 -268993,CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccccn2)c1,0,0.28450257,10701 -269001,Cc1ccc(C(C)n2cc(C(=O)NCCN3CCN(C)CC3)nn2)cc1,0,0.172435,18594 -269025,COCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O,0,0.13992813,20862 -269034,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1,0,0.53646225,2626 -269062,COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.17794171,18180 -269070,COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,0,0.6459102,1226 -269084,COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1,0,0.3134182,9137 -269087,CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1,0,0.101795785,22915 -269090,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2,0,0.11548875,22306 -269103,COC(=O)C1C2C=CC3(CN(C(C)c4ccc(OC)cc4)C(=O)C13)O2,0,0.13252428,21335 -269114,Nc1n[nH]c(-c2ccc(Br)cc2)c1Cl,0,0.4640109,4085 -269125,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccc(OC)cc2)C1,0,0.34982926,7475 -269130,CCCCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.14441557,20589 -269173,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ncccn2)CC1,0,0.15990892,19534 -269191,COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1,0,0.23452827,13870 -269222,c1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1,0,0.48361522,3637 -269229,CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C,0,0.19940226,16527 -269236,CCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O,0,0.15533039,19852 -269246,COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.120423906,22049 -269310,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.37517425,6545 -269311,COCCn1c(COc2ccccc2)nnc1SCC(N)=O,0,0.076549895,23734 -269313,CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1,0,0.3787273,6407 -269316,CCOC(=O)c1cnc(SCC(=O)Nc2nnc(CC)s2)nc1N,0,0.19487205,16870 -269333,Cc1cccc(NC(=O)c2cccs2)n1,0,0.3282344,8395 -269340,CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2,0,0.43136716,4865 -269344,CC(C)CCn1nnnc1C(c1ccccc1)N1CCC(C(N)=O)CC1,0,0.14627166,20465 -269352,COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1,0,0.23907357,13573 -269353,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.23133412,14111 -269357,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1,0,0.20604306,15970 -269359,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1,0,0.19727863,16690 -269363,COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)CC2CCCO2)cc1,0,0.38690385,6153 -269405,COc1cc(Cl)ccc1S(=O)(=O)n1nc(C)cc1C,0,0.3761352,6509 -269410,Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.19043578,17242 -269450,CC1(C)CC2(CC(C)(C)NC(=O)N2)NC(=O)N1,0,0.2667991,11742 -269467,COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1,0,0.1531639,19993 -269473,COc1ccc(C2CCN(Cc3cccnc3)CC2O)cc1,0,0.20701136,15896 -269478,CN(C)C(=O)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21,0,0.16922405,18815 -269485,CCOc1ccc2c(c1)N(C(=O)CN1C(=O)CCC1=O)C(C)(C)C=C2C,0,0.31608117,9000 -269508,CCOC(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.209372,15731 -269515,O=C(NC1CCCCCC1)c1c(O)c2ccccc2[nH]c1=O,0,0.3690352,6768 -269531,Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)ccc1-n1cnnn1,0,0.21706444,15146 -269533,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1C,0,0.44562873,4499 -269548,O=C(COC(=O)c1ccco1)Nc1nc2ccccc2s1,0,0.15933815,19577 -269558,Cc1nc(SCC(=O)NCCc2ccccc2)n[nH]1,0,0.16301933,19299 -269593,O=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.3626224,6980 -269601,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,0,0.14882758,20312 -269623,CCOC(=O)CSc1nc2cc(C)ccc2cc1C#N,0,0.45034453,4394 -269629,O=C(NCc1ccco1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2,0,0.21034649,15641 -269631,CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1,0,0.5034618,3266 -269632,O=C(Cc1cccs1)Nc1ccc(C(=O)O)cc1,0,0.11136062,22513 -269636,O=C(N1CCOCC1)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.09232978,23263 -269643,COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1,0,0.5300338,2744 -269644,CN1CCN(CCC(=O)Nc2cccc(F)c2)CC1,0,0.17980976,18029 -269656,CCOC(=O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1,0,0.20838226,15790 -269658,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccc(C)o1,0,0.21405634,15372 -269663,COc1ccc(CNCCNC(=O)c2ccco2)c(OC)c1OC,0,0.22940192,14254 -269666,N#CCSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1,0,0.46573892,4043 -269677,COc1ccc2nc(C)cc(SCC(=O)O)c2c1,0,0.23156299,14093 -269682,N#CCCN1CCN(CCC#N)CC1,0,0.2778737,11092 -269728,CC(=O)Nc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,0,0.39747024,5802 -269729,CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,0,0.34085244,7841 -269757,CCCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCCC,0,0.17125838,18674 -269767,O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.2771762,11133 -269789,CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3,0,0.5296598,2752 -269799,COc1cc2nc(CC(C)C)n(NC(=O)c3ccccc3)c(=O)c2cc1OC,0,0.3091588,9332 -269804,CC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.32889375,8369 -269808,C=CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.22394833,14678 -269815,O=C1CC(N2CCOCC2)C(=O)N1CCc1ccccc1,0,0.15649328,19765 -269826,CN1C(=O)c2cccc(N(C)C)c2C1=O,0,0.43999895,4623 -269834,Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1ccccc1,0,0.26241073,12008 -269837,COc1cc(C)nc(N2CCC(C(N)=O)CC2)n1,0,0.2281983,14349 -269840,Cc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl,0,0.08477101,23507 -269842,CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1,0,0.28787807,10495 -269849,CCCn1nnc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.20776117,15837 -269854,CC1(c2ccc3noc(-c4ccccc4)c3c2)OCCO1,0,0.48832273,3547 -269857,CCC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1,0,0.25196207,12654 -269860,COC(=O)c1ccc2c(c1)nc(C)n2CCO,0,0.20028412,16456 -269866,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCC1C,0,0.20351961,16175 -269867,CCCCC(=O)Nc1ccc(NC(=O)CCCC)nc1,0,0.21340054,15421 -269904,Cc1ccc2c(c1)CNc1ccccc1O2,0,0.42633462,4982 -269925,CCN(CC)C(=O)N1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.20069043,16417 -269941,Cc1ccc(C(=O)Nc2nncs2)cc1S(=O)(=O)N1CCOCC1,0,0.18634446,17541 -269959,Nc1ccnn1C1CCNCC1,0,0.2877941,10502 -269965,COC(=O)Cn1c(=O)cnc2ccccc21,0,0.1377498,21002 -269968,COCCn1c(SCC#N)nnc1-c1ccccc1,0,0.1773918,18240 -269970,O=C(O)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.14263259,20714 -269984,C=CCNc1nc(NCc2ccco2)nc(OCC)n1,0,0.33767775,7966 -270002,Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0,0.48744625,3566 -270005,COc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.39766085,5797 -270027,c1ccc(Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.32704383,8457 -270044,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2)c1,0,0.13534673,21172 -270051,COc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.2923176,10273 -270066,COc1ccc(CC(C(=O)Nc2cc(C)ccc2C)/C(N)=N/O)cc1,0,0.27420306,11299 -270071,CCCN1C(=O)C(O)(C/C(C)=N/O)c2ccccc21,0,0.26801157,11666 -270074,Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1,0,0.48799172,3557 -270076,O=C(c1ccco1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1,0,0.20393904,16138 -270090,CCS(=O)(=O)c1ccc(O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.34640187,7611 -270091,CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.21911836,15022 -270096,Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.1364662,21095 -270097,Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.30441436,9583 -270101,Cn1c(SCC(N)=O)nnc1-c1ccccc1,0,0.084654525,23511 -270115,CC(C)c1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.3723933,6646 -270136,C=CCc1ccccc1OCC(O)CNC,0,0.31853163,8853 -270139,CC(=O)Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,0,0.17426738,18462 -270165,CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,0,0.13794181,20988 -270205,CCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O,0,0.2232094,14733 -270219,CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2,0,0.20162427,16343 -270227,COc1cc(NC(=O)c2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.1869068,17488 -270230,CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1,0,0.1579509,19671 -270245,O=C(O)c1oc2ccccc2c1-n1cccc1,0,0.2083251,15794 -270249,CCCN1C(=O)SC(CC(=O)Nc2ccccc2)C1=O,0,0.19002527,17269 -270251,O=C(O)CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1,0,0.1667513,19011 -270297,O=C(c1c(F)cccc1F)N1CCC(O)(c2cccnc2)CC1,0,0.19848035,16589 -270328,COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.32914382,8356 -270344,CCCCCCC1CC(CSc2ncn[nH]2)OC1=O,0,0.09669344,23097 -270349,CN=C1SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C,0,0.3149832,9058 -270353,CCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1,0,0.14118138,20797 -270378,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1,0,0.5232045,2865 -270380,Cc1ccc2c(c1)nnn2C1CCN(S(C)(=O)=O)CC1,0,0.1704135,18726 -270381,CCCNC(=O)CCC(=O)Nc1ncc(-c2ccc(C)cc2)n1C,0,0.14676006,20435 -270391,CCOc1ccc(C(C#N)N2CCOCC2)cc1OC,0,0.19704555,16713 -270410,Cc1oc(C)c(C(N)=O)c1C(N)=O,0,0.29550824,10085 -270417,CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21,0,0.094588354,23193 -270424,COC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.09667474,23099 -270432,CC(OC(=O)c1cccs1)C(=O)NCC1CCCO1,0,0.10467126,22793 -270435,Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12,0,0.6089872,1618 -270436,Cc1cc(=O)n(CC(C)O)c(O)c1C#N,0,0.24538839,13134 -270449,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21,0,0.17060432,18711 -270476,C/C(Cl)=C/Cn1c(NCCCn2ccnc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.3767321,6487 -270494,COCCNC(=O)c1c[nH]c2ccc(OC)cc2c1=O,0,0.23095024,14134 -270502,COc1ccc(CCNC(=O)c2c[nH]c3ccccc3c2=O)cc1OC,0,0.30878767,9352 -270506,Cc1nc2nc[nH]n2c(=O)c1NS(C)(=O)=O,0,0.21066676,15620 -270535,CC1CCCN(C(=O)Nc2cccc(NC(=O)N3CCCC(C)C3C)c2)C1C,0,0.16652365,19035 -270544,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCCc2ccccc21,0,0.118563704,22143 -270583,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl,0,0.20918897,15741 -270594,CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.21934868,15000 -270603,O=C(O)CCc1ccc(-c2cccs2)n1CCC(=O)O,0,0.20492408,16054 -270619,Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.30080098,9793 -270642,Cc1cccc(OCc2n[nH]c(=S)o2)c1,0,0.22414364,14658 -270656,Cc1cc(=O)n2c(-c3ccccc3C)n[nH]c2n1,0,0.52181184,2894 -270666,COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1OC,0,0.16493255,19159 -270670,CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.2480977,12937 -270679,COc1ccc(OCC2CNC(=O)O2)cc1,0,0.19861312,16580 -270708,COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.12033957,22056 -270725,COc1ccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1OC,0,0.22651465,14488 -270737,CCOC(=O)CNc1nnc(SCC(=O)OCC)[nH]c1=O,0,0.08063315,23635 -270756,CC(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.5277905,2780 -270769,COc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.22708793,14441 -270860,Cc1ccnc(N2CCCC(C(=O)Nc3nnc(C)s3)C2)n1,0,0.16019107,19519 -270885,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.1609876,19459 -270886,Cc1ccc(-n2c3c(cc(C(=O)N4CCN(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.16280925,19321 -270895,CCN(CC)C(=O)Sc1cccc2cccnc12,0,0.6883593,893 -270910,COc1cccc(C(=O)SC2=NCCS2)c1,0,0.27294448,11373 -270912,Cc1cc(N)ccc1-n1c(C)ccc1C,0,0.49352172,3449 -270922,O=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1,0,0.22148632,14857 -270930,CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)NC3CCCCC3)cc2c1,0,0.11738635,22212 -270948,COc1ccccc1N1CC(C(=O)OCC(=O)c2ccc(F)cc2)CC1=O,0,0.14874007,20318 -270950,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C,0,0.2252859,14561 -270972,COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1,1,0.5315373,2719 -270989,COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1,0,0.22668742,14470 -271014,CC(CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)O)CCOCC1)C(=O)O,0,0.12886243,21546 -271024,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2C)c1,0,0.07140121,23861 -271034,CSCCC(NC(=O)c1cc(CC(C)C)oc1C)C(=O)O,0,0.19823103,16614 -271044,CC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(C)=O)C1c1ccc2c(c1)OCO2,0,0.39043227,6031 -271047,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1,0,0.16308632,19295 -271060,CC(C)c1ccc(-c2nnn(CCC(=O)O)n2)cc1,0,0.07136092,23862 -271066,Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1,0,0.65735644,1126 -271103,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC,0,0.2355483,13798 -271104,CCOc1ccccc1-c1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1,0,0.4637394,4092 -271109,CCOC(=O)c1c(C)oc2ccc(OCC(N)=O)cc12,0,0.19870383,16574 -271117,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1,0,0.1943158,16912 -271118,C=CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.13264602,21324 -271133,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1C,0,0.20471272,16069 -271154,CCCN(C#N)c1nc(NCC)nc(NC(C)C)n1,0,0.3236308,8602 -271158,O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.32787403,8414 -271173,CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1,0,0.22937407,14256 -271177,COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1,0,0.41812998,5195 -271191,Cc1ccc(C(=O)NC=C(Cl)Cl)cc1,0,0.5513756,2379 -271203,Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)CC1CCCO1)C(=O)C(C)O2,0,0.13728988,21033 -271242,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)c1,0,0.07983545,23660 -271248,O=C(O)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.11250035,22460 -271255,CCCc1cc(N2CCCC(C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1,0,0.29107478,10335 -271259,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.10225989,22897 -271281,CCOc1ccc(-c2nnn(CCC(=O)O)n2)cc1OC,0,0.15967932,19560 -271293,O=C(CNC(=O)c1ccco1)OCc1c(F)cccc1Cl,0,0.10273651,22871 -271341,CCn1c(SCC(=O)NCc2ccco2)nc2cccnc21,0,0.22858329,14321 -271343,O=C(Nc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3280431,8405 -271351,O=C1c2ccccc2C(=O)N1CNc1ccccc1,0,0.2931849,10212 -271363,CCNc1nc(NC(C)(C)C)nc(SC(C(C)=O)C(C)=O)n1,0,0.19731835,16685 -271368,COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.08444795,23520 -271415,CCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16466908,19184 -271420,CCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)C,0,0.17980209,18030 -271431,CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1OC,0,0.18352759,17764 -271441,COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC,0,0.12379552,21852 -271469,Cc1cccc(OCC(=O)Nc2cc(C)c(C)cc2O)c1,0,0.34007952,7871 -271483,Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C,0,0.53790504,2596 -271488,CCS(=O)(=O)N1CCC(NC(C)=O)(c2ccccc2)CC1,0,0.21202715,15516 -271490,COCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,0,0.11437285,22365 -271501,CCCC(=O)Nc1cccc2c1CCCC2,0,0.21571594,15236 -271503,Cc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1,0,0.3322925,8213 -271513,CCOc1ccc(NC(=O)C2CC(=O)N(CC)C(=Nc3ccc4c(c3)OCO4)S2)cc1,0,0.20008159,16475 -271528,N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1cccnc1,0,0.52241546,2876 -271537,CCCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,0,0.3224206,8660 -271538,Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.3338951,8151 -271543,COc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.48133156,3684 -271552,Cc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.3413255,7821 -271557,CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)C1c1ccco1,1,0.7963257,315 -271559,CN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2)C1=O,0,0.2320227,14057 -271572,CCN(CC)CC(=O)N(CC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1,0,0.19494389,16867 -271579,CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C,0,0.067787625,23927 -271583,O=C(Cc1cccs1)Nc1ccccc1C(=O)O,0,0.086802594,23442 -271602,COCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.37751558,6459 -271618,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCC2C)c1,0,0.23330346,13954 -271620,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1,0,0.2599956,12144 -271622,N#CCCCSc1nnc(-c2ccccn2)o1,0,0.113568924,22401 -271632,CCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.22304916,14746 -271662,CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.2536484,12536 -271666,Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)cc1C,0,0.5253075,2828 -271703,COc1cccc(NC(=O)N2CCCC2C(=O)NC(C)C)c1,0,0.105354026,22760 -271709,C/C=C/Cn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.40782613,5485 -271710,COc1ccc(-c2cc3nc(C)cc(NCCO)n3n2)cc1,0,0.5082573,3166 -271720,Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1,0,0.36237523,7000 -271754,O=C(CC1(O)C(=O)Nc2ccccc21)c1cccnc1,0,0.28981346,10393 -271759,Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C,0,0.1929295,17037 -271764,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12,0,0.5776441,1991 -271777,COc1ccccc1-c1nc(-c2ccncc2)no1,0,0.10831613,22637 -271789,Cc1ccc(C(C)C)c(OCC(=O)N2CCOCC2)c1,0,0.100161046,22975 -271817,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1,0,0.18665199,17519 -271820,COc1cc(-c2nnc(-c3cccs3)o2)cc(OC)c1OC,0,0.46989802,3932 -271824,Cc1cc(C)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.28974405,10398 -271826,COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)c1,0,0.27406904,11307 -271828,O=C(O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.19282,17042 -271859,CCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C,0,0.2668912,11736 -271880,Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2CC2CCCO2)c(C)c1,0,0.08209516,23600 -271888,COc1cccc(CNn2cnnc2)c1OCc1ccc(F)cc1,0,0.23077963,14148 -271894,CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,0,0.49758804,3374 -271899,CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2,0,0.4749845,3822 -271916,CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C,0,0.27067554,11529 -271926,CCn1c(COc2ccccc2OC)nnc1SCC#N,0,0.12635133,21707 -271970,C/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.22708635,14442 -271971,CCCN1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,0,0.18795161,17405 -271983,CCCc1[nH]nc2c1C(CCC)C(C#N)=C(N)O2,0,0.31014043,9290 -272019,COCc1cc(=O)n2c(-c3ccccc3OC)n[nH]c2n1,0,0.40525067,5570 -272053,Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)o1,0,0.2596906,12166 -272055,O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.23100156,14132 -272069,Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1,0,0.2222706,14806 -272080,COCC(=O)N(Cc1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.4308926,4872 -272119,CCCCOc1cccc(C(=O)O)c1,0,0.18296908,17809 -272124,CCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21000539,15674 -272130,COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc2c1=O,0,0.19726186,16694 -272139,CCCNc1ncnc2sc(C)c(C)c12,0,0.47858804,3737 -272147,CCNc1nc2nonc2nc1NCC,0,0.31783924,8901 -272151,Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1,0,0.39005274,6051 -272153,CCNc1nc(NC(C)(C)C)nc(N(C#N)CC)n1,0,0.33667827,8018 -272163,CC(=O)c1c(C)n(-c2ccc(N(C)C)cc2)c2ccc(OCC(N)=O)cc12,0,0.2642999,11888 -272235,Cc1cccc(NCc2ccccc2O)n1,0,0.3121644,9199 -272242,O=C(O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.17054339,18716 -272246,CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)CC1,1,0.21531157,15274 -272250,CCCCn1nnnc1SCC(=O)Nc1ccc(C)cc1,0,0.13472766,21208 -272253,COC(=O)c1cc(NC(=O)CN2C(=O)CSC2=O)ccc1Cl,0,0.113468915,22403 -272258,CC(C)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.22871129,14305 -272263,CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1,0,0.22290996,14760 -272284,CCS(=O)(=O)c1nc(NC(C)=O)n[nH]1,0,0.2544833,12491 -272285,Cc1cccc2cc3c(nc12)SC(=NCC1CCCO1)N(Cc1ccco1)C3,1,0.60388494,1688 -272294,COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.21533707,15272 -272314,CCC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.13312049,21308 -272317,O=C(NCc1ccccn1)c1cn(Cc2ccccc2)nn1,0,0.25644216,12384 -272355,COc1ccc2oc(=O)c(C(=O)N3CCc4ccccc43)cc2c1,0,0.44899195,4427 -272380,Nc1cc(Br)c(N)c(Br)c1,0,0.34474698,7691 -272385,CC(=O)Nc1ccc(-c2nn[nH]n2)cc1Cl,0,0.20084056,16404 -272387,COc1cccc(-n2c(SCC(N)=O)nnc2-c2ccncc2)c1,0,0.09828433,23041 -272388,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1)Nc1ccccn1,0,0.16959855,18789 -272410,CCN=C1SC(C(N)=O)CC(=O)N1CC,0,0.14279313,20702 -272411,CC1OC(Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1O,0,0.26923224,11609 -272415,CCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1OC,1,0.18060999,17966 -272445,CCC(C)(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.2286356,14313 -272465,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.11667371,22248 -272472,CCCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.40425324,5597 -272493,CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.31841573,8862 -272514,CCN(CC)CCCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1,1,0.31846735,8858 -272556,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1,0,0.08280281,23581 -272560,COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N,1,0.93239,34 -272565,COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC,0,0.51519597,3029 -272567,COc1ccc(C(C(=O)NC2CCCC2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.20647995,15934 -272571,Cc1ccc(F)cc1NC(=O)c1cccc2nccnc12,0,0.57066417,2082 -272582,CC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1,0,0.22437477,14636 -272603,Clc1cccc(Cl)c1Cn1nnc(-c2cccs2)n1,0,0.39112464,6014 -272607,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.06478823,23966 -272620,CCCCOC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O,0,0.157825,19677 -272626,CCOC(=O)CSc1nnc(-c2ccco2)n1C,0,0.10845989,22632 -272627,COc1ncccc1C(=O)NCC(CC(=O)O)c1ccccc1,0,0.10960347,22585 -272632,COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.26264524,11989 -272641,CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1-c1cccs1,0,0.5207472,2912 -272643,O=C(COc1ccc(Cl)cc1Cl)NC1CCSC1=O,0,0.3041186,9596 -272648,CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1,0,0.15293236,20014 -272656,COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,0,0.245396,13131 -272658,COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1,0,0.18245456,17847 -272666,COc1ccc(Cl)cc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.30429056,9586 -272676,C=CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.15898685,19606 -272680,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1,0,0.16017275,19521 -272682,Cc1[nH]n2c(=O)cc(Cc3ccccc3)nc2c1C#N,0,0.3783641,6425 -272700,CCC(=O)N1CC2(C)CN(C(=O)CC)CC(C)(C1)C2,0,0.19480518,16873 -272714,O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1,0,0.16908447,18831 -272724,CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.41452318,5289 -272726,CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1,0,0.17471986,18434 -272737,CN(C)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)nc(N(C)C)n1,0,0.42585364,4996 -272739,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1,0,0.33062193,8288 -272743,CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2O)cc1,0,0.48072153,3697 -272780,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1,0,0.15656382,19764 -272812,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1,0,0.23122124,14118 -272832,COc1ccccc1NC(=O)C(Cc1ccc(Cl)cc1)c1nn[nH]n1,0,0.32174173,8688 -272835,COc1cccc(C(=O)CSc2nnc(-c3cccs3)o2)c1,0,0.24503246,13153 -272841,COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.17309815,18550 -272857,COC(=O)C1=C(c2cccc(Cl)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.13364416,21277 -272863,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1,0,0.36090833,7077 -272886,CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.3571861,7182 -272894,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.216184,15200 -272905,CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.147994,20362 -272919,C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)c1ccccc1,0,0.2487625,12885 -272929,C[C@@H](NC(=O)c1ncn(C)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.33030742,8305 -272953,CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@H](Oc2c(O)c(C)c3c4c2[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C)O[C@H]1C,0,0.6136977,1564 -272971,Cc1cccc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)c1,0,0.6955895,828 -272972,COc1cccc(-c2ccc3ncnc(NCc4cccc(C)c4)c3c2)c1,0,0.6537562,1165 -272977,Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1,0,0.60698324,1649 -273018,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.38526666,6199 -273020,Cc1ccc(F)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1Cl,0,0.37716967,6469 -273044,CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C(=O)OCc1ccccc1)c1ccccc1,0,0.17143959,18656 -273051,COc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1,0,0.49094293,3498 -273060,C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.34964153,7482 -273061,C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F,0,0.3310945,8271 -273066,Cn1nnnc1Sc1ncnc2scc(-c3ccccc3Cl)c12,0,0.80605656,266 -273081,CC(=O)N1CCN(c2ccc(NCc3ccc(-c4ccc(Br)cc4)o3)cc2)CC1,1,0.5536743,2342 -273137,C=CCN1CCOc2ccc(C)cc2S1(=O)=O,0,0.20596552,15977 -273138,C=CC(COCc1ccccc1)N(CC(=O)OC)S(=O)(=O)c1cc(Br)ccc1OC,0,0.293018,10223 -273157,CCOC(=O)[C@]12Cc3cc(OC)c(OC)cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.3499171,7472 -273169,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(Cl)cc1)C[C@@H](O)[C@H]2O,0,0.47760203,3764 -273173,COc1ccc(CN2Cc3cccc4c3[C@@H](CC2=O)[C@H](O)[C@H](O)C4)cc1,0,0.4367289,4703 -273180,C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1(C#N)C#N,0,0.5188746,2946 -273185,C=C[C@@H]1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)S(=O)(=O)c1ccccc1,0,0.36689875,6853 -273186,C=C[C@@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N,0,0.40708473,5507 -273204,CCCCN(CC1=C(N2CCCC2)COC1=O)C(=O)OCc1ccccc1,0,0.09424439,23199 -273206,CC(C)(O)C#Cc1c(C=O)[nH]c2ccccc12,0,0.6263534,1425 -273223,COc1ccc2cc(CCOC3CCCCO3)ncc2c1,0,0.34544978,7659 -273230,COc1cc2cnc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC,0,0.7700844,419 -273246,CC(C)(O)c1cc2ccc(C#CCCN3C(=O)c4ccccc4C3=O)cc2c(=O)o1,0,0.342133,7787 -273247,CC(C)(O)c1cc2ccc(C#Cc3ccsc3)cc2c(=O)o1,0,0.53766495,2602 -273257,COc1ccc(-c2cc3ccccc3c(=O)n2CCCO)cc1,0,0.4325224,4820 -273290,CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1OC,0,0.767319,431 -273291,CCC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C,1,0.6853885,911 -273344,Clc1cccc(-c2nc(-c3ccc(-c4nn[nH]n4)cc3)no2)c1,0,0.170999,18689 -273346,NC(=O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.21033335,15642 -273353,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)c1,0,0.13687551,21075 -273356,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)cc1,0,0.28382176,10731 -273373,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc5[nH]ccc5c4)cc23)cc1,0,0.5394981,2573 -273397,COc1cccc(-c2sc3ccc(OC)cc3c2C#CCCO)c1,0,0.66684663,1045 -273399,COc1cccc(-c2sc3ccc(OC)cc3c2C#CCC(C)O)c1,0,0.6836964,923 -273405,COc1ccccc1-c1sc2cc3c(cc2c1C#CC1(O)CCCCC1)OCO3,0,0.73762393,593 -273420,NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1,0,0.75302637,500 -273425,COc1cc2cc(CCOC(=O)c3ccco3)oc(=O)c2cc1OC,0,0.255631,12425 -273427,COc1cc2cc(CCOC(=O)c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.5493227,2425 -273432,COc1cc2cc(CCCOC(=O)c3ccc(F)cc3)oc(=O)c2cc1OC,0,0.44980106,4407 -273435,CC(C)(OC(=O)c1ccc(C#N)cc1)c1cc2ccccc2c(=O)o1,0,0.57278603,2047 -273442,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2-c2cc(F)cc(OC)c2)cc1,0,0.67699605,969 -273455,O=C(O)c1ccccc1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.16908441,18832 -273468,CCN(CC)C(=O)OCc1c(-c2cccc(OC)c2)ncc2ccccc12,0,0.4940924,3432 -273476,COc1cccc(-c2ncc3ccccc3c2COC(=O)CCCC(=O)O)c1,0,0.25920013,12211 -273481,CCCCC(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.41747937,5212 -273484,Fc1ccc2cnc(-c3ccccc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1,0,0.85190344,136 -273485,Fc1ccc2cnc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2c1,0,0.8195769,227 -273516,COc1ccc(-c2cc3ccccc3c(=O)n2OC)cc1,0,0.53573465,2638 -273532,O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc2c(c1)OCO2,0,0.48522374,3603 -273560,COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(OC)cc4F)ccc3n2C)c1,0,0.4955826,3407 -273582,CN(Cc1ccccc1)C(=O)c1ncn(Cc2ccccc2)c1C(=O)N(C)Cc1ccccc1,0,0.37030193,6719 -273595,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.30575112,9509 -273608,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)NCCN(CCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1)CCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1,0,0.36239752,6998 -273612,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.25862652,12251 -273672,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C,0,0.21735483,15122 -273680,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.15983668,19544 -273690,CCCCCCCCn1sccc1=O,1,0.2520975,12645 -273691,Nc1cc(Cl)cc(Cl)c1,0,0.2978898,9963 -273695,c1ccc2c(c1)ccc1ncccc12,0,0.47992358,3715 -273696,CC(=O)Nc1cccc(N)c1,0,0.27655146,11169 -273698,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,0,0.3314291,8254 -273711,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C,0,0.11725113,22222 -273722,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.20027305,16458 -273730,COc1ccc(CN2CC(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@H](c4ccccc4)[C@]3(C)C2=O)cc1,0,0.2863534,10584 -273741,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.27079993,11523 -273757,CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.2681327,11661 -273771,CCCNC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccccc1,0,0.13134776,21401 -273793,CCCNC(=O)CNC(=O)c1ccc(C#N)cc1,0,0.13867764,20937 -273812,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.18932696,17317 -273813,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCCc2ccccc21,0,0.18932696,17318 -273818,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.21512713,15291 -273823,CC[C@@H]1CCCCc2ccccc2[C@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O,0,0.18936846,17310 -273828,Cc1c(C(C)CCCO)oc(=O)c2c1Oc1c(C)c(C(C)C[C@@H](C)O)oc(=O)c1C2,0,0.3362277,8037 -273851,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccccc1,0,0.20847718,15784 -273853,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.24859932,12899 -273858,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.22890547,14291 -273876,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.22804172,14363 -273879,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.1687171,18858 -273880,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccccc1,0,0.19193271,17122 -273906,CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1,0,0.31981516,8776 -273922,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1,0,0.2495591,12829 -273972,CCC(CO)Oc1cc(NCc2cccc(OC)c2)c2ncn(C(C)C)c2c1,0,0.47557175,3803 -274011,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.24005882,13508 -274014,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1,0,0.13344112,21290 -274053,CC1=CCC[C@H]2[C@H](C1)C(=O)C[C@@H](C)[C@]2(C)CC/C(=C/CO)CO,0,0.36170235,7030 -274063,C=CCCO[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O,0,0.3460913,7630 -274086,COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1OC,0,0.45977744,4181 -274090,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1OC,0,0.58471435,1907 -274105,CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)c(OC)c2)C1,0,0.5079273,3173 -274126,O=C1C=C(c2ccc(OC(F)(F)F)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.54281074,2520 -274136,O=C1C=C(c2cc3ccccc3s2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.749526,518 -274137,O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.6309126,1367 -274144,Cc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1,0,0.5489187,2437 -274150,O=C(O)c1cccc(Sc2ccc(Br)cc2C(=O)O)c1,0,0.13044883,21450 -274184,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.38567463,6186 -274196,COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(OC(F)(F)F)cc1)C2,0,0.13974237,20869 -274200,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.18764785,17429 -274201,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.14888409,20310 -274207,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.23704636,13705 -274212,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.26501226,11839 -274215,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.10903495,22611 -274221,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1,0,0.18645842,17531 -274230,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.18661886,17524 -274253,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.16470085,19182 -274278,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C,0,0.25852436,12262 -274284,COc1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)NCC(=O)N12,0,0.54613894,2484 -274288,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,0,0.5719722,2061 -274330,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1,0,0.6387845,1301 -274334,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,0,0.46718112,4004 -274343,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1ccccc1,0,0.5849578,1904 -274350,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,0,0.45436192,4302 -274361,CCOc1cc(C=O)ccc1O,0,0.3687837,6778 -274380,COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1OC,0,0.21802178,15081 -274412,O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc(F)cc2)C1,0,0.7142683,706 -274415,N#Cc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1,0,0.46720585,4002 -274416,COc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1,0,0.7060359,754 -274444,COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)cc3OC)C2)cc1,1,0.7608351,456 -274445,COCc1ccccc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,0,0.61896926,1507 -274449,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(F)c3)C2)cc1,0,0.6190075,1504 -274454,COc1ccc([C@H]2CC(=O)C=C(c3c(C)cc(C)cc3C)C2)cc1,0,0.7997761,295 -274487,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.3181041,8885 -274524,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.2564347,12385 -274572,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.36313704,6965 -274604,CC(CNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1ccccc1,0,0.15001918,20220 -274652,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,0,0.72940785,636 -274661,C=CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.36175463,7025 -274674,Cc1ccc(C23OCCN2CCn2nc4ccccc4c23)cc1,0,0.6588707,1113 -274687,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.57678735,1999 -274688,COc1c2ccoc2c(OC[C@@H](OC(C)=O)C(C)(C)O)c2oc(=O)ccc12,0,0.2552251,12449 -274694,CCO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O,0,0.4816849,3675 -274698,CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1O,0,0.43835792,4664 -274705,C/C=C(/C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.5864445,1882 -274706,CC(C)=CC(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,0,0.6153903,1549 -274718,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C[C@H](O)[C@@H]2C,0,0.25203052,12648 -274720,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0,0.43964994,4630 -274722,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,0,0.22164646,14845 -274742,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21,0,0.62377256,1454 -274750,COc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,0,0.20692663,15904 -274751,COc1ccc(Cc2nnc(NC(=O)c3ccco3)s2)cc1OC,0,0.26843745,11642 -274753,O=C(O)COCc1nc2ccccc2[nH]1,0,0.14150828,20779 -274754,COc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)c(Cl)c3N2)cc1OC,0,0.33279002,8195 -274779,CC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.20842232,15789 -274818,Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1,0,0.13080207,21433 -274833,CCc1ccc2[nH]cc(C(=O)OCCOC)c(=O)c2c1,0,0.26383165,11930 -274837,Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1C,0,0.29353902,10191 -274838,O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.16578367,19086 -274872,CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(C)cc12,0,0.5998776,1733 -274890,Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n1,0,0.15772341,19684 -274911,CC(C)N(C(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)C(C)C,0,0.24422264,13205 -274917,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccc(F)c1,0,0.27428097,11294 -274920,CC(C)n1nnnc1SCC(=O)NCc1ccco1,0,0.15645531,19768 -274935,COc1ccc(OC)c(NC(=O)CN2CCC(C(=O)c3ccc(C)cc3)CC2)c1,0,0.11737936,22213 -274949,CCCN1c2cccc3cccc(c23)S1(=O)=O,0,0.33377248,8155 -274958,O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1,0,0.25669643,12367 -274985,O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1,0,0.60305697,1699 -274989,CN(C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)c1ccccc1,0,0.20155248,16354 -275018,CCCOC(=O)CSc1nnc(-c2ccccc2Cl)o1,0,0.15455821,19903 -275025,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)n2C)n1,0,0.18297736,17807 -275028,CCNc1nc(NC(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1,0,0.39888564,5764 -275037,COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCC(C(N)=O)CC2)c1,0,0.32772234,8423 -275054,COc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC,0,0.14575586,20502 -275056,CC(C)OC(=O)CCC1(C(=O)O)CCC(=O)NC1,0,0.19236355,17077 -275068,C=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1,0,0.57992345,1965 -275074,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cccc(C)c1,0,0.43385747,4778 -275075,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.54435295,2504 -275076,CC1CCN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)CC1,0,0.0636291,23978 -275082,CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC,0,0.17782113,18193 -275096,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(O)cc2)c1,0,0.7602243,462 -275120,COc1ccc(-c2sc3ccccc3c2-c2ccc(O)cc2)cc1,0,0.84065074,161 -275125,COc1cc2cnc(CCO[C@H]3CCCCO3)cc2cc1OC,0,0.34644386,7610 -275155,Cc1cc(S(=O)(=O)N(C)CCc2ccccc2)ccc1-n1cnnn1,0,0.28460348,10693 -275156,O=C(O)CCC(=O)OCCc1cc2ccccc2c(=O)o1,0,0.16011874,19525 -275200,COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1,0,0.6205372,1489 -275203,CC[C@](C)(O)c1cc2ccccc2c(=O)o1,0,0.39836913,5779 -275209,COc1cc2cnc(-c3cccnc3)cc2cc1OC,0,0.4729151,3853 -275210,N#CCCCc1cc2cc(F)ccc2cn1,0,0.36880594,6776 -275244,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.19206846,17106 -275249,COc1cc(/C=C/C(=O)OCC(=O)NC2CC2)cc(OC)c1OC,0,0.22198926,14820 -275287,Cc1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.15252565,20045 -275292,O=C(COC(=O)COc1ccc(Cl)cc1)NCCCc1ccccc1,0,0.13855381,20943 -275304,COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18939072,17308 -275344,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.47090334,3911 -275357,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1,0,0.13496473,21192 -275358,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)C1C,0,0.11849543,22147 -275366,O=C(COC(=O)C1=COCCO1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.17908294,18081 -275396,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc2C1,0,0.32658908,8474 -275398,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Br,0,0.3104223,9277 -275406,Cc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1,0,0.25307524,12571 -275413,CN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.108389705,22635 -275416,COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1,0,0.33312753,8182 -275417,COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(N)=O)ccc2N2CCCC2)cc1,0,0.37716317,6470 -275418,COc1ccc(C(=O)NC(=O)COC(=O)C2CC2C)cc1,0,0.24861509,12896 -275428,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CC1CCCC1,0,0.23982526,13525 -275451,COc1ccc(OCc2nnc(SCC(=O)NCC3CCCO3)n2N)cc1,0,0.06196517,24003 -275455,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O,0,0.06186927,24006 -275465,CC1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.31331906,9143 -275471,O=C(OCC(=O)c1ccc(Br)s1)c1ccc(O)cc1,0,0.27087244,11513 -275485,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccc(Cl)cc1,0,0.2008722,16401 -275511,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1,0,0.19970796,16508 -275520,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1c[nH]c2ccccc12,0,0.3765098,6500 -275543,CC(=O)c1cc(F)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.2308435,14141 -275551,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccccc1,0,0.35490745,7272 -275552,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24040976,13484 -275567,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)s1,0,0.21071737,15618 -275579,COc1ccc(NS(=O)(=O)c2ccc(O)c(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1,0,0.3707282,6703 -275580,CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)cc1,0,0.1916933,17141 -275586,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.19392514,16947 -275590,Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC2CCC(C)CC2)C(C)C)cc1,0,0.19853194,16587 -275593,COc1ccc(CNC(=O)COC(=O)C(CCSC)N2C(=O)c3ccccc3C2=O)cc1,0,0.14143394,20783 -275595,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1ccc(F)cc1,0,0.17269157,18575 -275607,Cn1cccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.13450931,21220 -275615,O=C1CN(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2N1,0,0.21741982,15117 -275625,Nc1cc(Cl)ccc1C(=O)OCC(=O)NCc1cccs1,0,0.20968398,15709 -275635,O=C(COC(=O)c1cccnc1Cl)NC1CCCc2ccccc21,0,0.20497246,16048 -275667,CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2C1=O,0,0.174829,18425 -275673,CC(Oc1cccc(Br)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16588394,19077 -275684,COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.2441921,13208 -275697,CSCCC(NC(=O)c1ccco1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.12424837,21831 -275702,CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.20484214,16060 -275721,Cc1noc(C)c1CSCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.08733092,23430 -275722,Cc1csc(SCC(=O)Nc2ccc(F)cc2Cl)n1,0,0.18572937,17590 -275740,O=C(NC1CCS(=O)(=O)C1)c1ccccc1Cl,0,0.25403345,12515 -275743,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)/C=C/c1ccco1,0,0.3893422,6070 -275746,CCOc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.14609586,20480 -275760,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1,0,0.075604185,23763 -275768,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccccc1Cl,0,0.1406796,20820 -275772,Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(C)c1C,0,0.26879314,11623 -275780,COc1ccc(-c2nnc(C(C)Nc3cccc(C(=O)NC4CC4)c3)o2)cc1,0,0.3121364,9200 -275802,COc1ccccc1N1CCN(C(=O)CSc2nnc(C)n2C2CC2)CC1,0,0.07298727,23831 -275811,COc1ccccc1CC(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13738775,21026 -275817,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC2CC2)c1,0,0.26428968,11889 -275828,Cc1ccc(Nc2nnc(SC(C)C(=O)NCC3CCCO3)s2)cc1,0,0.10926948,22596 -275838,O=C(NNC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1F,0,0.20393898,16139 -275854,CC1CCCC(C)N1C(=O)COC(=O)c1ccc2ccccc2n1,0,0.17595783,18337 -275857,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(N2CCOCC2)cc1,0,0.15437268,19910 -275875,O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.22112188,14888 -275878,Cc1ccsc1C(=O)OCC(=O)NC1CC1,0,0.16350529,19261 -275909,CC(Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(OC(F)F)cc1,0,0.31402808,9096 -275913,CC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1cccs1)OCO2,0,0.2769828,11143 -275922,CCN(C(=O)C(C)Sc1nnc(-c2ccncc2)n1C)C1CCCCC1,0,0.10134212,22929 -275926,COc1cccc(CNC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1,0,0.17570111,18363 -275929,O=C(COC(=O)c1ccccn1)NNC(=O)c1ccc(Br)cc1,0,0.17408676,18476 -275942,CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-],0,0.31372002,9114 -275953,O=C(COC(=O)Cc1c(F)cccc1Cl)NC(=O)Nc1ccccc1F,0,0.17674355,18282 -275955,Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(F)(F)F,0,0.074712515,23790 -275967,CCC1CCCCN1C(=O)COC(=O)COc1ccc(Br)cc1,0,0.1405347,20832 -275971,CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccco1,0,0.28433204,10712 -275972,COc1cc(CC(=O)OCC(=O)NCc2ccco2)cc(OC)c1OC,0,0.26656616,11753 -275999,COc1ccc(OC)c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.24873197,12886 -276003,Cc1cc(C(=O)OCC(=O)N2CCOCC2)c(C)n1-c1ccccc1,0,0.121751934,21963 -276005,Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.22190286,14825 -276008,Cc1c(NC(=O)C(C)OC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.22196533,14821 -276018,Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.22390515,14681 -276019,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccccc1,0,0.19242832,17073 -276020,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.094701104,23187 -276036,O=C(Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)c1cccs1,0,0.5358853,2635 -276041,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.48546296,3598 -276042,Nc1c(N(CCO)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.18335144,17781 -276060,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1OCC,0,0.24508584,13148 -276061,COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1OC,0,0.19205962,17109 -276073,Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccco1,0,0.09222675,23269 -276077,CSc1ncccc1C(=O)NCC(c1ccco1)N1CCCCC1,0,0.18959127,17296 -276091,CCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2cccs2)c1C,0,0.5105635,3128 -276094,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.15385345,19946 -276115,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1,0,0.2472954,13007 -276118,O=C(NCC(c1ccco1)N1CCCCC1)c1cnc(Cl)c(Cl)c1,0,0.17690948,18272 -276121,Cn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O,0,0.28015384,10966 -276124,COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC,0,0.29619807,10052 -276129,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1,0,0.33926806,7901 -276146,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC1CCCCC1,0,0.20811087,15808 -276150,COc1ccc(CNC(=O)COC(=O)c2cc3ccccc3cc2O)cc1OC,0,0.35048357,7449 -276154,O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCCC1,0,0.24895966,12870 -276161,COc1ccc(CCC(=O)OCC(=O)c2ccc[nH]2)cc1OC,0,0.15390196,19944 -276164,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1F,0,0.21258499,15477 -276165,COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CC1,0,0.11714056,22229 -276167,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.13422534,21239 -276176,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.17054977,18715 -276190,CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.10971847,22580 -276197,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.19270307,17054 -276225,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N(C)C)cc1C,0,0.082716495,23584 -276227,CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1c1ccco1,0,0.641433,1282 -276232,COc1cc(Cl)c(C)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.12311588,21892 -276248,CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1,0,0.21388179,15388 -276265,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1COc2ccccc2O1,0,0.312033,9208 -276268,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.18254705,17840 -276275,CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16785713,18924 -276285,COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.1832573,17792 -276298,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)COc2c(C)cccc2C)cc1,0,0.18031009,17998 -276301,O=C(COc1ccc(F)cc1Br)NCCCN1CCCC1=O,0,0.13061833,21442 -276339,CN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1,0,0.27155945,11470 -276344,CCOc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1,0,0.1439894,20614 -276350,Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)c3ccccc3n2)cc1,0,0.728282,642 -276372,CC1CCCC(=NNC(=O)C2COc3ccccc3O2)C1,0,0.3638382,6937 -276394,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccccc1OC(F)F,0,0.118114956,22173 -276398,O=C(COc1ccc(F)cc1Cl)N1CCN(C(=O)c2cccs2)CC1,0,0.19184008,17129 -276404,O=C(COC(=O)c1ccco1)NNC(=O)c1ccc(Cl)cc1,0,0.118273415,22160 -276421,O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncnc3ccccc23)CC1,1,0.2295855,14239 -276465,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC(c1ccco1)N1CCCC1,0,0.2958882,10068 -276470,COc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1OC,0,0.14901271,20299 -276474,COc1ccccc1N1CCN(C(=O)c2ccc(Br)o2)CC1,0,0.15102023,20155 -276484,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC2=NCCS2)C(C)C)c1,0,0.26026675,12127 -276494,CC(OC(=O)Cn1ccccc1=O)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.27608046,11193 -276519,COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1OC,0,0.18770899,17421 -276524,O=C(NCCCn1ccnc1)c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.3040183,9604 -276531,Nc1cc(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.19291689,17038 -276543,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1,0,0.12633158,21708 -276556,CC(OC(=O)C1CC2CCCC(C1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.16060703,19478 -276571,Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1,1,0.93313706,32 -276575,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.0958889,23137 -276579,CCc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.15556434,19837 -276582,CN(CC(=O)Nc1ccccc1Cl)C(=O)CCNC(=O)Nc1ccccc1,0,0.14602849,20484 -276594,N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc(F)cc1,0,0.12834953,21590 -276598,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccco1,0,0.17906787,18083 -276601,Cc1cc(OCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c(C(C)C)cc1Cl,0,0.07765818,23703 -276607,COc1cccc(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)c1,0,0.15361033,19962 -276610,CN(Cc1c(F)cccc1Cl)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.20692077,15905 -276623,CCn1c(C)nc2cc(C(=O)NN=Cc3ccccc3OC(F)F)ccc21,0,0.63778543,1312 -276704,COc1ccc(C=NNC(=O)c2ccccc2OCc2ccc(F)cc2)c(OC)c1,0,0.51400834,3057 -276720,COc1ccccc1NCC(=O)NN=C1CCS(=O)(=O)c2ccc(F)cc21,0,0.24179278,13396 -276726,O=C(CCS(=O)(=O)c1ccccc1)NNC(=O)COc1ccc(F)cc1,0,0.248506,12907 -276733,CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.14832678,20344 -276735,O=C(COc1ccc(Cl)cc1Br)OCC(=O)c1ccc[nH]1,0,0.21088532,15603 -276741,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.361187,7056 -276742,CC1CCCN(CC(=O)NNC(=O)COc2ccc(Br)cc2)C1,0,0.24860762,12897 -276755,Cc1ccc(OCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1,0,0.18890625,17347 -276774,O=C(NNS(=O)(=O)c1ccccc1Cl)C1COc2ccccc2O1,0,0.3699281,6735 -276778,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1C,0,0.1483169,20346 -276782,Cc1cc(C(=O)NN=C(CCC(=O)O)c2cccs2)c(C)o1,0,0.3607345,7084 -276800,COc1cc(CC(=O)OCC(=O)NCc2cccs2)cc(OC)c1OC,0,0.2799979,10976 -276823,CC(C)c1ccc(NC(=O)COC(=O)CC2CCCC2)cc1,0,0.14956795,20256 -276826,COc1ccc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1O,0,0.49912322,3345 -276835,COc1ccccc1N1CC(C(=O)NCC2COc3ccccc3O2)CC1=O,0,0.22740614,14411 -276836,Cc1nn(CC(=O)OCC(=O)NCCc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.12064969,22039 -276885,O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.3555463,7248 -276891,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cccs1,0,0.1668193,19003 -276909,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NNC(=O)c1cccs1,0,0.10826613,22639 -276941,COc1ccccc1C(=O)NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.14456983,20582 -276952,O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.20041858,16446 -276966,O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(Cl)cc1,0,0.20113957,16386 -276967,CC(C)Cn1c(SCC(=O)O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.037675787,24154 -276974,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cl)cc1,0,0.2008722,16402 -277000,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.36321855,6960 -277007,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1,0,0.20490333,16056 -277016,Cc1ccc(S(=O)(=O)NC(=O)c2cccc(N(C)C)c2)cc1,0,0.40434775,5592 -277049,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,0,0.13313186,21307 -277071,COc1ccccc1CNC(=O)COC(=O)c1ccco1,0,0.07491426,23784 -277089,Cn1cnc(C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1,0,0.33510825,8094 -277091,CCN(CC)C(=O)c1ncn(C)c1C(=O)N(CC)CC,0,0.21942566,14998 -277105,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.09742912,23076 -277107,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.29746398,9985 -277110,CCCCNC(=O)Cn1c(-c2ccc(OC)cc2)noc1=O,0,0.33195132,8225 -277133,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.046941753,24126 -277137,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.061126474,24016 -277162,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.05671554,24061 -277163,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.10358108,22838 -277173,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.18271405,17825 -277178,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.1891367,17333 -277179,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO,0,0.11499034,22328 -277201,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.1230198,21898 -277213,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.16150738,19427 -277219,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.14390926,20622 -277224,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.11079239,22535 -277230,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@@H]1Cc1ccc(F)cc1,0,0.17698269,18266 -277242,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.14482309,20560 -277268,O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.12412718,21835 -277275,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1,0,0.27314362,11361 -277276,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.4843362,3620 -277294,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.30774242,9403 -277315,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.073363476,23821 -277320,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.092777506,23246 -277322,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.15568101,19826 -277338,O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.21675535,15162 -277360,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.09469765,23188 -277364,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.08303399,23577 -277371,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.1735258,18513 -277380,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.14382018,20632 -277386,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.09133971,23303 -277390,O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.4843362,3621 -277411,O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1,0,0.16020145,19517 -277415,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.087021105,23437 -277430,O=C1CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1,0,0.117151044,22228 -277449,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.5110435,3122 -277450,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.12085984,22026 -277455,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.09742912,23077 -277493,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.19363844,16978 -277515,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O,0,0.06431023,23971 -277542,O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.111728236,22496 -277551,C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.22253197,14791 -277563,CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.2199748,14961 -277571,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O)OCC1c2ccccc2-c2ccccc21,0,0.1570325,19732 -277572,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.08959867,23355 -277573,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\CC[C@H]1Cc1ccc(F)cc1,0,0.17824881,18147 -277587,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO,0,0.14482309,20561 -277594,C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.15568101,19827 -277600,Cc1cc2c(c(CO)c1CCO)C(=O)[C@@H](C)[C@@H]2O,0,0.47083503,3913 -277609,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1,0,0.19756453,16666 -277617,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.08068129,23633 -277694,Cc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1,0,0.5156596,3021 -277696,CON(C)C(=O)CCC1CCCN1C(=O)OC(C)(C)C,0,0.23538826,13811 -277725,CCCCCc1cc(=O)c2ccccc2o1,0,0.3599409,7108 -277730,COc1cccc2oc(CCc3ccccc3)cc(=O)c12,0,0.4553717,4280 -277733,COc1ccc2cc(CO)c3cc(OC)c(OC)cc3c2c1,0,0.76285684,446 -277743,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O,0,0.1891451,17330 -277745,COC1=CC2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,0,0.4555758,4276 -277752,C/C=C(\C)C(=O)OC1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@@H](C(=O)O)[C@@H](O)C(O[C@@H]7OC[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC(CO)C(O)[C@@H](O)[C@@H]7O)C6O[C@@H]6OC(CO)C(O)C(O)C6O)[C@@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC(O)[C@@]12CO,0,0.1665051,19036 -277763,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1,0,0.040403932,24145 -277773,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.028307706,24167 -277799,COc1cc(OC)cc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)c1,0,0.69305325,851 -277805,COc1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cc1F,0,0.7378165,592 -277806,COc1ccc(-c2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)cc1F,0,0.80239874,280 -277834,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCO)cc1,1,0.7460955,540 -277837,COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc4c(c3)OCO4)c2cc1OC,0,0.8027714,278 -277845,Cn1cncc1C#Cc1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc12,1,0.7170996,691 -277859,COc1ccc2c(C(=O)NCCCCO)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1,0,0.47856352,3739 -277862,COc1ccccc1-c1oc2ccccc2c1C#CCO,0,0.6272095,1418 -277874,COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(OCCN2CCCCC2)cc1)OCO3,0,0.57276326,2048 -277877,CN(C)CCOc1ccc(-c2c(-c3ccsc3)sc3ccccc23)cc1,0,0.71674186,694 -277883,c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1,1,0.7009344,790 -277895,COc1cc(C(=O)Nc2cc(C)ccn2)cc(OC)c1OC,0,0.6112171,1593 -277904,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.1081676,22646 -277939,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.07448581,23794 -277945,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)O2,0,0.101742655,22918 -277947,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.09130517,23305 -277956,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.10204597,22901 -277961,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCCC1)O2,0,0.07877961,23684 -277966,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0,0.24213684,13363 -277974,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.023060918,24170 -277983,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.22143622,14862 -277985,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.06445223,23969 -277993,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.06274448,23994 -278031,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.094005264,23209 -278063,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.24105705,13444 -278068,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.063867606,23975 -278081,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)O3)cc1,0,0.07365678,23812 -278108,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O,0,0.26833302,11649 -278120,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Cc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.06882412,23908 -278126,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,0,0.24770233,12973 -278136,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.25528565,12445 -278154,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.22005919,14956 -278162,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.17380008,18492 -278173,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.15533343,19851 -278180,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.27861807,11049 -278204,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.052142378,24099 -278235,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.057532515,24055 -278251,C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,0,0.34931266,7491 -278255,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1,0,0.16972141,18779 -278259,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.0630276,23990 -278268,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2,0,0.119797334,22075 -278290,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.09565425,23144 -278306,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.09509822,23172 -278310,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.09120026,23308 -278311,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.109194815,22601 -278313,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.28393734,10725 -278334,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O,0,0.31414303,9092 -278345,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.091024205,23316 -278350,CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1,0,0.13208549,21359 -278355,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.087765016,23419 -278364,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2C1=O,0,0.16824707,18887 -278367,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.38463008,6219 -278372,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,0,0.18802272,17400 -278376,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.100848414,22952 -278403,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.25433472,12495 -278406,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.31256172,9177 -278422,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.07265227,23838 -278425,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.32421842,8580 -278465,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cccs4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.08794895,23417 -278475,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.12853843,21569 -278496,CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,0,0.26800486,11668 -278537,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.25021613,12780 -278572,CCCCOc1ccc(C(C)(O)CCN2CCOCC2)cc1,0,0.33262295,8203 -278619,CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)o2)s1,0,0.24111994,13435 -278620,COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCC2)c1,0,0.14458358,20580 -278621,Cc1cccc(N2C(=O)SC(N(C)c3ccccc3)C2=O)c1,0,0.25345826,12548 -278629,CCCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,0,0.28750318,10521 -278640,Cc1ccc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2c1C,0,0.46825945,3965 -278642,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.30081934,9790 -278684,CC(C)Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.1378402,20993 -278686,CCOc1ccc(-c2nnn(CC(=O)Nc3cccc(OC)c3)n2)cc1OCC,0,0.17166854,18646 -278696,COc1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1,0,0.21840604,15058 -278730,O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.120817505,22029 -278756,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,0,0.62956846,1385 -278776,N#Cc1nc(COc2ccc(F)cc2)oc1NCCN1CCOCC1,0,0.28341123,10760 -278784,Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.12147941,21980 -278800,CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.37321448,6600 -278807,COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.20337468,16188 -278836,CCc1nnc(NC(=O)CSc2nnc(C)n2CC2CCCO2)s1,0,0.21667245,15169 -278849,CCC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1,0,0.16813362,18904 -278869,Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2ccccc12,0,0.2625681,11992 -278890,N#CCSc1nnc(COc2ccc3ccccc3c2)o1,0,0.39308983,5948 -278895,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccco1,0,0.24956673,12828 -278896,Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1,1,0.15049265,20189 -278912,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1,0,0.18412977,17713 -278915,Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(=O)[nH]c2c1,0,0.56951076,2100 -278918,CCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.123149544,21890 -278948,COc1cccc(NC(=O)C2CC(=O)N(C)C(=Nc3cccc(F)c3)S2)c1,0,0.18214238,17868 -278958,O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1cccc(F)c1,0,0.21471308,15327 -278965,CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,0,0.39848614,5775 -278966,CCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09760745,23064 -278993,COc1cccc(OC)c1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.4050212,5573 -279003,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccco2)c1,0,0.12185178,21958 -279015,CC1CCC(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1,0,0.13365018,21276 -279046,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.40071997,5715 -279074,CSc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.13153309,21387 -279075,Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)cc1,0,0.12076996,22031 -279078,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.25825194,12284 -279094,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1,0,0.4356181,4738 -279106,Nc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1Cl,0,0.1032147,22849 -279118,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F,0,0.17317334,18542 -279124,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCC1,0,0.175208,18393 -279126,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C,0,0.34192592,7793 -279139,COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)ccc1O,0,0.3046403,9569 -279148,Cc1ccccc1-n1nnnc1SCC(=O)NC1CC1,0,0.14807932,20357 -279179,Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)n1,0,0.15000935,20221 -279187,Cc1cccc(-n2nnnc2SCC(=O)NC2CCCC2)c1,0,0.13961788,20881 -279191,CSc1ncccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.343586,7738 -279196,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F,0,0.15760943,19690 -279200,O=C(Nc1ccc(Br)cc1Cl)c1ccc(OCC2CCCO2)cc1,0,0.34977385,7477 -279205,COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1S(N)(=O)=O,0,0.19009614,17259 -279210,Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1F,0,0.13947488,20889 -279212,CC(OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.14510089,20542 -279219,CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.08919871,23370 -279227,Cc1cccc(Nc2nnc(SCC(=O)NCC3CCCO3)s2)c1,0,0.1303225,21454 -279229,N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.096739784,23095 -279235,Nc1sc2c(c1C(=O)NC1CC1)CCCC2,0,0.26397464,11914 -279243,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2ccccc2n1,0,0.17365311,18500 -279246,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1,0,0.15164743,20100 -279259,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15216333,20069 -279261,Cc1cccc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c1C,0,0.07853004,23689 -279282,Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.5024474,3279 -279285,Cn1ccnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.12322005,21887 -279314,CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1,0,0.093462035,23226 -279319,CC1CCN(C(=O)COC(=O)c2ccc(Cl)nc2)CC1,0,0.16222367,19362 -279350,Cc1ccsc1C(=O)OCC(=O)NCc1ccccc1,0,0.19038971,17245 -279356,CC1CCCC(C)N1C(=O)COC(=O)c1ccccc1O,0,0.25193268,12660 -279364,Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2)c(=O)n(C)c1=O,0,0.10909621,22607 -279387,O=C(COC(=O)C1CCCC1)Nc1cccc(Cl)c1Cl,0,0.21576746,15232 -279420,Cc1cc(C(=O)NNC(=O)C(CCC(N)=O)NS(=O)(=O)c2ccc(Cl)cc2)c(C)o1,0,0.2072892,15869 -279444,N#CCCN(C(=O)COC(=O)/C=C/c1cccs1)c1ccccc1,0,0.2481223,12936 -279469,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.13543737,21165 -279485,CC1CCCCC1NC(=O)COc1ccc(C#N)cc1,0,0.22415172,14657 -279491,O=C(COC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1,0,0.123762906,21854 -279493,CC1CN(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)CC(C)O1,0,0.11219015,22472 -279506,CC(=O)Nc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1,0,0.1590885,19599 -279537,CC1CN(C(=O)c2ccc([N+](=O)[O-])s2)CC(C)O1,0,0.6807458,943 -279546,O=C(NC(=S)Nc1ccccc1CO)C1CCCCC1,0,0.46006176,4172 -279559,O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1,0,0.15823139,19646 -279563,Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.07391076,23805 -279565,Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c2ccccc2n1,0,0.22772032,14389 -279568,O=C(COC(=O)/C=C/c1ccccc1Cl)NCC1CCCO1,0,0.1603934,19496 -279576,O=C(Nc1nnc(C2CC2)s1)c1cncc(Br)c1,0,0.24862313,12893 -279579,CC(Sc1nnc(N)s1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.11919678,22116 -279588,N#Cc1ccsc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.16101454,19456 -279594,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2ccc3c(c2)OCO3)c1OC,0,0.53245634,2696 -279603,CC1CCCCC1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.10540451,22757 -279609,O=C(COC(=O)COc1ccccc1F)NC1CC1,0,0.13226894,21350 -279613,O=C(CSc1nccc(=O)[nH]1)NC1CCCCCCC1,0,0.14653061,20447 -279615,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccccc1,0,0.15643884,19773 -279628,CN(CC1COc2ccccc2O1)C(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.19630371,16755 -279640,O=C(Nc1nccs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.186739,17510 -279681,Cn1nc(C(=O)NNC(=O)c2cccc(Cl)c2)ccc1=O,0,0.2493131,12849 -279696,O=C(Nc1ccc(Br)cn1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1726493,18579 -279699,Cn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.14018786,20853 -279702,O=C(OCC(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.17149642,18653 -279713,Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Br,0,0.12434249,21822 -279719,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cl)cc3)ccc2N2CCOCC2)cc1,1,0.5145227,3049 -279721,COc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.1839055,17732 -279729,CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C(C)=O)cc2)c2ccccc2)cc1,0,0.37820765,6434 -279731,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccco1,0,0.2450002,13155 -279744,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccccc1Cl,0,0.15714952,19724 -279769,CC1CCCC(C)N1C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.56984425,2094 -279774,CC(=NNC(=O)COc1cccc(C)c1)c1cccnc1,0,0.25281364,12589 -279777,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2,0,0.19596916,16791 -279813,CC(C)CN(C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.11585576,22285 -279829,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1,0,0.100787334,22955 -279830,O=C(NCC(c1ccco1)N1CCCCC1)c1cccs1,0,0.16314536,19287 -279834,Cc1cccc(C)c1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O,0,0.1531524,19994 -279840,COc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)ccc1NC(C)=O,0,0.39820427,5784 -279849,CC1CCCC(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1C,0,0.14414003,20608 -279864,CC(NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)cc1Cl,0,0.18459915,17683 -279868,Cc1ccc(C)c(NC(=O)CN(C)C(C)C(=O)N2CCCC2)c1,0,0.18153617,17916 -279891,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)CS2,0,0.060650524,24019 -279893,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C,0,0.11037033,22554 -279909,Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.42120588,5112 -279915,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,0,0.121399045,21985 -279918,CCOc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,0,0.2182778,15067 -279919,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1,0,0.10532533,22764 -279934,COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc(OC)c1OC,0,0.39241388,5975 -279938,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC2CCCC2)n[nH]1,0,0.29880482,9912 -279939,COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.2228808,14765 -279943,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1,0,0.13829222,20959 -279947,CC1CCCCC1NC(=O)COc1cccnc1[N+](=O)[O-],0,0.23293355,13983 -279963,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCCc1ccc(F)cc1,0,0.11201787,22480 -279968,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCC1,0,0.09346508,23225 -279980,COc1cccc(OC)c1OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.39080212,6023 -279984,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC,0,0.2042384,16111 -279997,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)cc1F,0,0.32397518,8590 -280010,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.17649497,18300 -280017,CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22117795,14883 -280019,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.11947082,22095 -280020,Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1,0,0.33545473,8074 -280023,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1C,0,0.053748365,24086 -280035,COc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.47560108,3802 -280060,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(F)cc1F,0,0.14909917,20288 -280066,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1,0,0.2148387,15319 -280072,CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(C(C)=O)cc2)c1=O,0,0.12765466,21627 -280097,O=C(NC(=S)NCc1ccc(Cl)cc1)c1ccco1,0,0.3721154,6654 -280106,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccccc1Br,0,0.30750215,9419 -280108,Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.1049561,22779 -280115,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccccc1,0,0.1296721,21490 -280123,CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.40587285,5546 -280126,COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccncc1,0,0.12912552,21529 -280162,CNc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-],0,0.21237524,15494 -280170,CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C1C,0,0.13436916,21224 -280174,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC(C)CC(C)C1,0,0.060409598,24021 -280186,Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1,0,0.23235764,14029 -280203,O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(F)c(F)c1,0,0.2301037,14200 -280206,Cc1cccc(C(=O)OCC(=O)NC2CC2)c1O,0,0.17281923,18568 -280207,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.1278985,21610 -280224,Cc1[nH]c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc1Cc1ccccc1,0,0.19942956,16525 -280249,NC(=O)c1ccsc1NC(=O)CSc1n[nH]c(N)n1,0,0.14834869,20341 -280272,Cc1nc(CC(=O)NNS(=O)(=O)c2cccc(Cl)c2Cl)cs1,0,0.21669297,15167 -280281,CCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,1,0.7273209,650 -280287,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(CO)c1,0,0.1965417,16748 -280309,CC(Oc1ccc(Cl)cc1C(N)=O)C(=O)N1CCc2ccccc21,0,0.46837473,3963 -280317,CCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C,0,0.26769403,11691 -280326,Cc1cccc(NC(=O)CNC(=O)COC(=O)C2CC2C)c1C,0,0.12991752,21472 -280361,CC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.20179765,16330 -280374,COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCCC3)c3ccccc3n2)cc1OC,0,0.47455758,3828 -280378,O=C1CN(C(=O)CSc2ccccn2)c2ccccc2N1,0,0.2660013,11786 -280384,CC(=O)c1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2Cl)cc1,0,0.26793987,11673 -280388,Cc1ccc(SCCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.202553,16258 -280404,COc1ccccc1CNC(=O)COC(=O)c1cc2ccccc2o1,0,0.13400526,21250 -280407,CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.32634017,8490 -280445,CCn1nc(C(=O)NNC(=O)C(Cc2ccccc2)NC(N)=O)c2ccccc2c1=O,0,0.15061584,20178 -280449,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.17986484,18026 -280481,O=C(COC(=O)/C=C/c1cccc(Cl)c1)NCc1cccs1,0,0.1359691,21121 -280489,CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15469986,19894 -280491,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1,0,0.28010228,10969 -280499,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccn3)ccc2OC)cc1Br,0,0.51609427,3010 -280500,N#Cc1ccc(C(=O)NC(=S)N2CCN(C=O)CC2)cc1,0,0.23358797,13936 -280512,CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1,0,0.12926732,21525 -280514,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.24108759,13439 -280519,Cc1cccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)c1,0,0.27166545,11456 -280520,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.2564452,12383 -280551,CC(NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccccc1,0,0.19972216,16506 -280558,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.4450912,4505 -280561,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3,0,0.21918477,15014 -280570,O=C(c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)N1CCN(c2ccccc2)CC1,0,0.29168683,10299 -280574,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.154128,19930 -280578,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(F)cc1,0,0.13427468,21235 -280589,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.11170985,22497 -280591,COCC(C)n1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O,0,0.13972658,20871 -280597,COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.16793649,18916 -280607,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1,0,0.4679327,3975 -280617,Cc1csc(SC(C)C(=O)Nc2ccc(F)cc2Cl)n1,0,0.28446275,10705 -280619,CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.17633274,18314 -280623,CCN(C(=O)CSc1nnnn1-c1ccc(OC)cc1)C1CCS(=O)(=O)C1,0,0.12353885,21868 -280629,COc1cc(C)ccc1OCC(=O)NCC1CCCO1,0,0.15980163,19547 -280648,COc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1OC,0,0.11588744,22282 -280657,CCS(=O)c1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.41562703,5261 -280689,O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl,0,0.4348906,4753 -280695,O=C(NCCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1,0,0.26190132,12038 -280696,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccs1,0,0.30317533,9647 -280707,O=S(=O)(Nc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,0,0.21619006,15198 -280733,Cc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)o1,0,0.56510514,2162 -280740,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.3612561,7053 -280744,Cc1cccc(N2N=C(C(=O)OCC(=O)c3ccccc3)CCC2=O)c1,0,0.19829905,16604 -280751,Cc1nc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(Cl)cc1Cl,0,0.24486533,13160 -280755,O=C(COc1ccc(Br)cc1F)NC1CC1,0,0.20508806,16043 -280759,O=C(NCCOc1ccccc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.22317782,14735 -280782,COc1ccc(CC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1,0,0.23633914,13746 -280783,O=C(COc1ccc(F)cc1)NCCNC(=O)COc1ccc(F)cc1,0,0.09609494,23125 -280788,CCCCN(C(=O)C1CCCO1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08218427,23595 -280789,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.22738758,14415 -280793,Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3ncsc3c2)c(C)c1,0,0.2641628,11901 -280814,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccccc1)C2=O,0,0.1549948,19873 -280816,Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C,1,0.5230871,2867 -280821,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1,0,0.2789922,11025 -280861,Cc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C,0,0.096454784,23111 -280862,CC(C(=O)OCC(=O)NC1CCCC1)N1C(=O)c2ccccc2C1=O,0,0.11195355,22483 -280868,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.27479503,11271 -280892,O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc[nH]1,0,0.1704651,18723 -280945,COc1ccc(CCNC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.11237913,22462 -280951,Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.41666707,5236 -280954,CSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.21230936,15497 -280967,N#Cc1ccc(OCC(=O)NCCCn2ccnc2)cc1,0,0.17454211,18446 -280991,CC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)CC1,0,0.11187572,22488 -280997,CN(CC(=O)NC(=O)Nc1ccccc1F)Cc1ccccc1F,0,0.25031045,12767 -281001,O=C(NCCc1ccco1)c1ccc(OCc2cn3ccccc3n2)cc1,0,0.32801116,8406 -281009,CC(OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)c1ccc(F)cc1,0,0.33655345,8025 -281014,CC(OC(=O)c1ccco1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.20029145,16455 -281024,COC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.13088839,21427 -281029,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.094031096,23207 -281036,COc1ccc(Cl)cc1C(=O)NNC(=O)CNC(=O)c1ccco1,0,0.11764634,22202 -281039,CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1,0,0.13858092,20941 -281045,CCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CCCC1,0,0.18437295,17696 -281047,CC(Sc1ccccc1F)C(=O)Nc1ccc2c(c1)OCCO2,0,0.23933083,13556 -281050,CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCC1,0,0.2139014,15384 -281066,Cn1cccc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.12883401,21550 -281080,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.1030869,22854 -281081,O=C(CCN=C1NS(=O)(=O)c2ccccc21)NCc1ccccc1F,0,0.11786242,22184 -281090,N#CCSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.13693239,21070 -281104,CC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c(c1)OCO2,0,0.21139367,15567 -281107,Cc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1,0,0.123812884,21850 -281123,O=C(CSc1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O,0,0.098828614,23017 -281138,O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NC1CC1,0,0.1312415,21406 -281176,O=C(CCNC(=O)c1ccccc1Cl)NN=Cc1ccco1,0,0.15108491,20149 -281202,Cc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1,0,0.19592346,16798 -281206,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCCCC1,0,0.07822489,23699 -281221,COc1cc(C(=O)COC(=O)c2cccs2)cc(OC)c1OC,0,0.3483826,7538 -281256,COc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1,0,0.3782622,6431 -281291,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnccn1,0,0.2058112,15984 -281312,Cc1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.4754772,3806 -281382,Cc1ccc(NC(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1C,0,0.12525633,21766 -281392,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2,0,0.48921645,3525 -281401,Cc1cccc(NC(=O)C(C)Oc2ccc(C)nc2[N+](=O)[O-])c1,0,0.32517505,8546 -281407,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.15518606,19858 -281410,CN(CCOc1ccc(Cl)cc1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.20385706,16144 -281440,CCc1cccc2c(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)c[nH]c12,0,0.30322003,9644 -281441,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.21724923,15132 -281444,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1,0,0.14254072,20722 -281445,Cc1cc(-n2c(C)cc(C(=O)CSc3nncn3C)c2C)no1,0,0.1567731,19746 -281465,Cc1cc(C)cc(NC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1,0,0.2773911,11120 -281473,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.22722064,14430 -281477,C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21737087,15119 -281479,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)CNC1=O,0,0.07589351,23755 -281525,O=C(COC(=O)CNC(=O)c1ccccc1)NC(=O)NC1CCCCC1,0,0.11438056,22363 -281527,Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)cc1,0,0.22349265,14712 -281540,Cc1cc(C)cc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1,0,0.19919135,16545 -281550,CC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.09981186,22990 -281573,O=C(NC1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10611553,22725 -281583,Cc1ccc(Cl)c(NC(=O)COC(=O)c2nn(-c3ccccc3)cc2O)c1Cl,0,0.39090544,6020 -281602,CCOc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1,0,0.20362285,16166 -281603,CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.11995181,22070 -281613,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.19828121,16607 -281624,Cc1cc(NC(=O)CSc2nccn2-c2cccc(F)c2)no1,0,0.17170112,18640 -281631,COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1F,0,0.2648302,11854 -281635,COc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCOCC1,0,0.26247686,12000 -281640,Cc1ccc(C(C)C)cc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.25845903,12267 -281641,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.16815175,18900 -281646,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(Cl)c1,0,0.16477585,19173 -281652,COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1,0,0.059530504,24034 -281654,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.1711019,18683 -281663,Cc1cc(C(=O)COC(=O)c2ccc(F)cc2)c(C)n1C,0,0.225033,14577 -281667,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.42056897,5132 -281674,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)Nc1ccccc1,0,0.20087467,16400 -281678,CCn1nc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c2ccccc2c1=O,0,0.34537616,7662 -281679,COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.20330623,16196 -281680,Cc1nn(CC(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)NC(C)(C)C,0,0.15704036,19730 -281686,Cc1cccc(OCc2nnc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1,0,0.21325174,15435 -281696,CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2744807,11287 -281723,COc1cccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1,0,0.52182907,2893 -281726,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCc1ccc(F)cc1,0,0.16153635,19420 -281786,Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)C3CC=CCC3C2=O)cc1S(=O)(=O)N(C)C,0,0.13504751,21187 -281788,NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.1450617,20544 -281791,COc1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.19788603,16638 -281811,Cc1cc(SCC(=O)N2CCCC2=O)nc2ccccc12,0,0.19055866,17229 -281834,Cc1ccsc1C(=O)OCC(=O)N1CC(C)CC(C)C1,0,0.06827387,23920 -281846,CC(NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1,0,0.16411904,19223 -281859,COC(=O)c1cc(C(=O)OCC(=O)N2CCCCC2)cc([N+](=O)[O-])c1,0,0.19364092,16977 -281860,CC1CN(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)CC(C)O1,0,0.06047308,24020 -281875,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1,0,0.113894515,22387 -281876,COc1ccc(CC(=O)OCC(=O)c2ccc(F)cc2)cc1,0,0.18603162,17555 -281878,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.14432073,20593 -281892,Cc1cnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.35247734,7368 -281898,Cc1cc(C)cc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c1,0,0.18272075,17824 -281899,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)Nc1cccc(C(F)(F)F)c1,0,0.19656464,16745 -281902,O=C(COc1ccc(F)cc1Br)NCC1(N2CCCCC2)CCCCC1,0,0.22365491,14705 -281921,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl,0,0.22695345,14449 -281929,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(F)cc1F,0,0.09895339,23010 -281940,N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)c1,0,0.22480342,14598 -281971,CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.14435479,20590 -281973,CC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1,0,0.22122476,14880 -281993,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.097489156,23075 -282006,Nc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Cl,0,0.13463436,21215 -282013,COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.08341948,23558 -282014,O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F,0,0.19966233,16512 -282018,O=C(COC(=O)Cc1c(F)cccc1Cl)NCc1ccc2c(c1)OCO2,0,0.16944405,18795 -282023,O=C(OCC(=O)N1CCCCC1)c1cccs1,0,0.16694443,18995 -282026,CSc1ncccc1C(=O)OCC(=O)N1CCCCC1,0,0.13953663,20885 -282032,Cc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1C,0,0.09604948,23128 -282049,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.24860744,12898 -282051,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,0,0.14352486,20655 -282058,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C)cc1,0,0.17439462,18453 -282092,CC1CCCN(C(=O)COC(=O)COc2ccc(Cl)cc2)C1,0,0.12704754,21658 -282102,O=C(COC(=O)c1ccc(Br)o1)NCC1CCCCC1,0,0.086515136,23451 -282113,O=C(COC(=O)c1cc(Br)ccc1O)c1ccc(F)cc1,0,0.27549255,11238 -282114,O=C(Cc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1,0,0.16288464,19315 -282126,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.17409104,18475 -282135,CN(C)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.23771293,13665 -282156,CC1CCCCN1C(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.1671144,18981 -282158,O=C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccccc1F,0,0.373378,6595 -282162,CC(=O)Nc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1,0,0.4082893,5477 -282164,Cc1cnc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1,0,0.10756029,22672 -282165,CCc1ccc(OCC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.13293599,21313 -282167,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1c(Cl)cccc1Cl,0,0.17294161,18562 -282175,COc1ccccc1/C=C/C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.19698898,16715 -282183,COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.14042117,20841 -282207,COc1ccc(C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1OC,0,0.38467064,6217 -282213,CCc1cccc(C)c1NC(=O)CO/N=C(\N)CC(=O)NC1CCCCC1,0,0.2095621,15714 -282261,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.2246663,14605 -282269,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3cccc(C)c3)cc2)cc1,0,0.46777576,3984 -282275,CN(CC(=O)NCC1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1,0,0.30807152,9388 -282276,CC(=O)c1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4F)CC3)C2=O)c1,0,0.06885099,23905 -282279,CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CCCCC1,0,0.13185844,21378 -282282,COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)c2c1,0,0.2715595,11469 -282289,COc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1,0,0.1415194,20777 -282303,NC(=O)c1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1,0,0.3349235,8102 -282311,COc1ccc(CCN(C)C(=O)COc2cccc(-n3cnnn3)c2)cc1OC,0,0.24796015,12951 -282324,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)c1,0,0.22843355,14333 -282325,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1ccc(OC)c(OC)c1,0,0.34176826,7803 -282328,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1cccc(Br)c1,0,0.11973085,22079 -282341,COc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1,0,0.16999525,18754 -282385,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccccc2F)c(=O)n(C)c1=O,0,0.2197841,14974 -282406,O=C(COc1ccc(Br)cc1F)NCC1(N2CCCCC2)CCCCC1,0,0.24295618,13298 -282410,CC1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.21623543,15194 -282432,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.27726763,11128 -282449,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccncc1,0,0.21953472,14990 -282457,COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1486053,20326 -282481,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)ccc1Cl,0,0.19828199,16606 -282495,COCC(C)n1c(C)cc(C(=O)COC(=O)c2cccn2C)c1C,0,0.18259005,17836 -282498,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1OC(F)F,0,0.15420268,19921 -282508,CCN(C(=O)CSc1ccc2ccccc2n1)C1CCCCC1,0,0.22982723,14216 -282512,O=C1COc2ccc(C(=O)COC(=O)c3ccc(F)cc3Cl)cc2N1,0,0.32635137,8489 -282539,Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O,0,0.124280155,21828 -282571,Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.19777113,16646 -282576,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C#N)cc1,0,0.16060607,19479 -282584,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.18097095,17944 -282588,CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1,0,0.20930353,15733 -282596,Cc1noc(C)c1COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1,0,0.24349876,13262 -282603,COc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1,0,0.16925353,18809 -282609,Cc1ccc(CNC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,0,0.09233316,23262 -282655,COc1cccc(NC(=O)CN(C)CC(=O)NCc2ccc(F)cc2)c1,0,0.18417867,17712 -282675,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nc4ccccc4[nH]3)c2)CC1,1,0.2949119,10115 -282681,O=C(N/C(=C\c1ccco1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.10736304,22679 -282706,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccnc1Cl,0,0.16622895,19055 -282723,COC(=O)C1C2CC[C@@H](CC1OC(=O)c1ccccc1)N2,0,0.1500693,20215 -282753,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1,0,0.18365158,17752 -282776,C=C(C)c1cc2c(ccc3ccc(=O)oc32)o1,0,0.5002549,3315 -282793,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.35171163,7403 -282794,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.23000208,14208 -282820,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.25501874,12456 -282842,CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1,0,0.14960718,20253 -282848,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2,0,0.19168152,17144 -282855,CSc1nc(N)nc2c1ncn2CC(=O)Nc1ccc(C)c(C)c1,0,0.40662172,5526 -282925,CC(=O)C[C@@H](O)CC(=O)[C@H]1OC(=O)CCCCCc2ccccc21,0,0.1926831,17056 -282929,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@@H](C)C/C=C\Cc2ccccc21,0,0.1866824,17516 -282934,CC(=O)C[C@H](O)CC(=O)[C@@H]1OC(=O)[C@H](C)C/C=C\Cc2ccccc21,0,0.1866824,17517 -282963,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1,0,0.090986475,23319 -282975,COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C,0,0.21775663,15100 -282982,Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2,1,0.41960967,5154 -282993,N#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1,0,0.4642115,4081 -283045,CCOc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1,0,0.43060336,4881 -283057,O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)NC1CCCCC1,0,0.15661956,19757 -283063,O=C1CC(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccccn2)CS1,0,0.2653407,11823 -283072,CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.12034968,22055 -283078,COc1ccc2occ(NC(C)=O)c2c1,0,0.3247609,8561 -283090,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)s1,0,0.2591721,12215 -283093,CC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O,0,0.1910173,17196 -283099,C1CCN(c2nc(N3CCCCC3)nc(N3CCNCC3)n2)CC1,0,0.32944527,8344 -283102,COC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(OC)c1,0,0.11262777,22448 -283119,COC(=O)CSc1nc2cc3c(cc2cc1C)OCCO3,0,0.3365897,8024 -283138,CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.0896231,23354 -283148,O=C(NCc1ccc2c(c1)OCO2)c1cccnc1,0,0.14870228,20320 -283151,CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(OCC)c2)CC1,0,0.18828928,17385 -283180,CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.053899396,24083 -283182,COc1ccc(Nc2nc(C(=O)NCCCN3CCOCC3)cs2)cc1,0,0.29262063,10252 -283206,CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O,0,0.11253139,22456 -283226,CCCCCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C,0,0.08002181,23655 -283238,Cc1cccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)n1,0,0.5510759,2385 -283255,Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCN4CCOCC4)c3nc12,0,0.9412327,26 -283258,CN(C)CCNC(=O)COc1cccc(Cl)c1,0,0.17256598,18586 -283267,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1,0,0.16606247,19066 -283310,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.20303734,16219 -283333,CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.088436045,23398 -283338,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(C)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.08089074,23628 -283349,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCCCC1,0,0.47293943,3852 -283355,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1,0,0.29405525,10161 -283361,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCOCC1,0,0.14660941,20444 -283362,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1,0,0.23202388,14056 -283365,CCN(CC)C(=O)[C@H]1CC(CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.3526465,7360 -283370,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.39488393,5894 -283400,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.11365342,22396 -283402,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.30833936,9373 -283420,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)[C@H](O)C[C@]34C)C1CC[C@@H]2O,0,0.22953808,14242 -283424,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3C[C@H](OC(C)=O)[C@@H]2OC(C)=O)C1,0,0.4756971,3800 -283425,CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(=O)[C@H](O)CC4C3[C@@H](OC(C)=O)C[C@H]2C1,0,0.48198467,3668 -283439,C[C@]12CC[C@H](O)CC1=C([N+](=O)[O-])CC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.6082444,1629 -283446,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1[C@@H](O)[C@@H](O)[C@@H]2O,0,0.3633729,6958 -283462,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1,0,0.2641818,11896 -283463,COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.4170789,5222 -283471,O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1,0,0.4286796,4923 -283472,CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O,1,0.38589332,6176 -283491,O=S(=O)(c1cccc2nsnc12)N1CCOCC1,0,0.15819679,19649 -283499,Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)cc12,0,0.22290477,14763 -283530,C=CCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.19619133,16768 -283536,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccccc1O,0,0.64052606,1286 -283558,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(OC)c1,0,0.092930816,23244 -283584,CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12,0,0.4207272,5130 -283601,CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0,0.29295257,10229 -283616,C[C@@H]1CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1O,0,0.57935494,1974 -283618,C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](O)C[C@]34C)C1CC[C@@H]2O,0,0.22953808,14243 -283635,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.031690784,24166 -283653,CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1,0,0.19118915,17187 -283654,CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)C1CCCCC1,0,0.22480805,14597 -283660,O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1,0,0.15511121,19865 -283671,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.25270578,12594 -283695,CCn1nnnc1SCC(=O)Nc1cc(OC)cc(OC)c1,0,0.13947025,20890 -283702,Nc1ccc(Cl)c(NC(=O)c2cccs2)c1,0,0.41198087,5361 -283708,CCc1cccc2c(C#N)cn(CC(=O)NCCOC)c12,0,0.21280639,15466 -283712,Cc1ccn(CCSCC(=O)O)n1,0,0.124867894,21794 -283724,Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12,0,0.34578452,7640 -283731,CCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1,0,0.19717284,16704 -283732,O=C(OCC(=O)N1CCc2ccccc21)c1cccnc1,0,0.10026043,22973 -283733,CCN(CC)c1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1,0,0.5565274,2293 -283744,O=C(O)C1CSC2c3ccccc3C(=O)N12,0,0.18824697,17388 -283792,Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccco1,0,0.61267537,1576 -283804,CN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCCCC32)c2ccccc21,0,0.45662135,4246 -283806,COc1ccc(C2(O)CCN(C(=O)c3c(F)cccc3F)CC2)cc1,0,0.301755,9737 -283810,COc1cccc(C(=O)CSc2nnnn2C)c1,0,0.18257815,17838 -283826,CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O,0,0.7428426,562 -283830,CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.12112721,22005 -283845,O=C(NCc1ccccn1)c1c(Cl)cccc1Cl,0,0.24747854,12988 -283857,CCCC(=O)Nc1cc(C)c(NC(=O)c2ccccn2)cn1,0,0.33019242,8310 -283886,CCn1c(CSc2ncccn2)nnc1SCC(=O)N1c2ccccc2CC1C,0,0.07467198,23791 -283894,CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1,0,0.15945178,19572 -283896,O=C(Cn1nnc(-c2ccccc2-n2cnnn2)n1)N1CCCCC1,0,0.11194328,22484 -283899,Cc1cc(SCC(=O)N2CCCC2)nc2ccccc12,0,0.23969238,13534 -283919,CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.21282452,15465 -283922,O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.104116745,22818 -283934,COc1cc(OC)cc(-c2nnc(SCc3c(F)cccc3Cl)o2)c1,0,0.26703295,11726 -283938,COc1ccccc1C(=O)Nc1nnn(C)n1,0,0.1971545,16705 -283945,Cc1nnc(Nc2ccc(C(=O)NCCO)cc2)c2ccccc12,0,0.33432946,8131 -283950,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccccc2Cl)cc1,0,0.39360633,5929 -283967,O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCOCC1,0,0.11574241,22289 -283970,COc1ccc2nc(NCCO)[nH]c2c1,0,0.67421854,985 -283973,CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1,0,0.28864166,10455 -283986,CC(=O)Nc1cccc(OCC(O)Cn2cnc3ccccc32)c1,0,0.1664708,19040 -284001,Cn1c(=O)c2c(ncn2CC(N)=O)n(C)c1=O,0,0.07207001,23850 -284038,COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1,0,0.2916487,10303 -284045,CCOC(=O)c1cnc2ccccc2c1NCCO,0,0.13909993,20909 -284054,COc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1,0,0.1306641,21439 -284055,CC(=O)NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1,0,0.22375825,14695 -284057,O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.21338308,15425 -284059,CCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.16766383,18937 -284078,CCOC(=O)c1cc2sc(C)cc2n1C(C)C(=O)OCC,0,0.23833957,13626 -284121,CNCCc1c[nH]c2ccccc12,0,0.29924506,9886 -284127,NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O,0,0.16847451,18876 -284147,Nc1ccc2cn[nH]c2c1,0,0.27060387,11533 -284152,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,0,0.7251287,655 -284177,N#Cc1c(NCCN)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2,1,0.5894713,1848 -284184,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1,0,0.08902461,23379 -284210,C=C(C)c1ccc(C(C)(C)NC(=O)N2CCN(C)CC2)cc1,0,0.22506827,14575 -284227,C/C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N\O,0,0.26199934,12035 -284237,N#Cc1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,1,0.8278295,198 -284264,C=CC(O)Cc1c(C)n[nH]c1C,0,0.23428202,13892 -284282,O=C(N1CCN(CCO)CC1)N1c2ccccc2C=Cc2ccccc21,0,0.16854143,18873 -284319,CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O,0,0.5221211,2883 -284330,CCCOc1ccc(C2NC(=O)NC2=O)cc1,0,0.24141747,13419 -284333,Oc1ccc2cccnc2c1,0,0.34476373,7690 -284370,CCCOc1ccc(Cc2nn[nH]n2)cc1,0,0.21137589,15569 -284383,O=C(CCC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCO,0,0.16253711,19341 -284385,OCCN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2,0,0.33890978,7914 -284397,COc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1,0,0.39342234,5936 -284417,CCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F,0,0.17588982,18341 -284420,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1O)C2,0,0.28812996,10477 -284421,CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1,0,0.61150587,1589 -284475,CCOC(=O)C(NC(C)=O)(OCc1ccc(F)cc1)C(F)(F)F,0,0.11567933,22297 -284486,CCCCCC(C(=O)O)C(C)CC(=O)NC1CCCCC1,0,0.19583334,16805 -284498,Cn1c(O)c(C(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.19495267,16866 -284511,COC(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C,0,0.18581437,17576 -284529,Fc1ccc(-c2cnc[nH]2)cc1,0,0.24159947,13407 -284545,CCN(CC)P(=O)(/C(Cl)=C\Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(CC)CC,0,0.3255061,8528 -284555,CCOC(=O)C(NC(C)=O)(Nc1cccc(F)c1)C(F)(F)F,0,0.20647202,15935 -284579,CCOC(=O)CSc1nc(NC#N)nc(N(CC)CC)n1,0,0.19513665,16855 -284604,CC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C,0,0.23543032,13807 -284636,CCSc1ncc(C#N)c(=O)[nH]1,0,0.24026912,13492 -284648,O=C(O)COc1ccc2nsnc2c1Cl,0,0.12750134,21636 -284652,COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl,0,0.44523647,4502 -284662,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,0,0.21255928,15481 -284669,CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N,0,0.24318339,13282 -284686,CCOC(=O)C(NC(C)=O)(NS(=O)(=O)c1ccccc1)C(F)(F)F,0,0.18434043,17697 -284695,CC(C)c1nc2n[nH]c(N)c2c2c1CCCC2,0,0.51756525,2976 -284705,Cc1nc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cs1,0,0.19755264,16669 -284744,Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1,0,0.36861795,6781 -284745,CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N,0,0.27453673,11285 -284747,CC(=O)n1c2ccccc2c2nc(NC(C)C)sc21,0,0.34148145,7814 -284757,CCOC(=O)c1[nH]c2ccccc2c1N=CN(CC)CC,0,0.585364,1900 -284761,COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC,1,0.94915056,21 -284770,CCCc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,0,0.37276334,6629 -284773,CC(=O)OC(Cn1nc(C)cc1C)c1ccccc1,0,0.24122836,13427 -284778,N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2,0,0.3301409,8312 -284792,COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.24766487,12975 -284806,CCOc1nc(SCCOc2ccccc2)nc(N(C)C)n1,0,0.33766544,7967 -284818,CC(C)c1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,0,0.53303754,2682 -284825,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CNC,0,0.29888266,9908 -284841,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1,0,0.59237677,1809 -284849,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.3032211,9643 -284882,Clc1ccc(SCc2cn3ccsc3n2)cc1,0,0.23293893,13981 -284888,CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1,0,0.33838424,7933 -284892,CCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F,0,0.26630235,11768 -284893,CCCC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.19537932,16835 -284904,CCCNC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1,0,0.33255228,8205 -284910,CCOc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1,0,0.4241971,5034 -284911,COc1ccc(C2CC(=O)c3sc(N)nc3C2)cc1,0,0.3235439,8609 -284912,CC(=O)Nc1nc2ccccc2n1Cc1ccccc1C,0,0.40213904,5665 -284915,CC(C)COC(=O)NCCOC(=O)Nc1cccc(Cl)c1,0,0.14466828,20573 -284919,Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,0,0.35721645,7180 -284936,COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1,1,0.6505797,1187 -284947,CCOCCN(C(=O)COC)c1cccc(OC)c1,0,0.2774158,11117 -285004,CC(C)(C)c1cc(CNC2CS(=O)(=O)C[C@@H]2O)cc(C(C)(C)C)c1O,0,0.37278476,6624 -285024,CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2,0,0.26577458,11801 -285028,CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2,0,0.4206328,5131 -285029,Cc1nc2cc(O)ccc2n1C,0,0.31068024,9265 -285035,CC1(C)CC(=O)C=C(NCCO)C1,0,0.23554759,13799 -285063,C#CCOC(=O)c1ccccc1C(=O)N(CC)CC,0,0.19370691,16967 -285135,c1ccc2c(c1)[nH]c1c(N3CCSCC3)ncnc12,0,0.41087395,5401 -285144,CCCCC1CCC(/C(N)=N/O)CC1,0,0.27209815,11421 -285192,CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.31646353,8980 -285201,CN(C)/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O,0,0.5311087,2722 -285205,NC(=O)c1ccc(-c2ccc(Br)cc2)o1,0,0.36252582,6986 -285232,CC1(NC(=O)C23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1,0,0.22398861,14674 -285236,c1ccc(-n2nnnc2SCc2cn3ccccc3n2)cc1,0,0.19293168,17036 -285251,CCC(=NCCOc1ccc(Cl)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.21409929,15370 -285261,O=S(=O)(/N=C/N1CCOCC1)c1ccc(Cl)cc1,0,0.39357516,5931 -285293,CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.62755084,1414 -285314,COC(=O)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,0,0.13658728,21087 -285322,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCC(C)CC1,0,0.21777557,15097 -285330,CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1,0,0.4229177,5071 -285348,Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1,1,0.9009757,56 -285358,Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.20792529,15824 -285362,CCCCC1CC1C(=O)Nc1ccc(OC)c(OC)c1,0,0.18349077,17766 -285368,CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(O)N1C(C)=O,0,0.19668931,16734 -285377,CCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2,0,0.29404747,10162 -285384,O=C(Nc1nc(=O)c2ccccc2s1)c1ccccc1,0,0.48837486,3545 -285398,Cc1csc2nc(CSc3nncn3-c3ccccc3)c(Br)n12,0,0.27001965,11565 -285405,CCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21,0,0.44443795,4521 -285406,CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,0,0.90977275,46 -285419,COc1ccc(C2CC(=O)C(C=NCCN3CCOCC3)=C(O)C2)cc1,0,0.30262354,9681 -285443,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1Cc1ccccn1,0,0.31819794,8876 -285444,CCCc1nc(N)c(C#N)c(N)c1C#N,0,0.41624984,5247 -285478,COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccccc3)C21,0,0.7212091,675 -285479,COc1ccccc1NC(=O)c1c(C)cc(=O)oc1C,0,0.38762277,6127 -285493,CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1,0,0.14118846,20796 -285522,COc1ccccc1C(=O)Nc1cc(Cl)ccc1O,0,0.4445346,4517 -285526,C/C(Cl)=C/Cn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.27552077,11233 -285528,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)C3)c2c1,0,0.1242651,21830 -285546,Cc1cc(=O)[nH]c2c(C)c(N)ccc12,0,0.42395023,5038 -285552,CC(=O)Nc1cnc2ccccc2n1,0,0.15413648,19929 -285589,CCCCCCN=C(C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.21402308,15373 -285605,C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1,0,0.3560054,7227 -285619,COC(=O)c1ccccc1N1C(=O)C2C(C1=O)[C@H]1C=C[C@@H]2C1,0,0.21722127,15135 -285642,CCN(CC)CCNC(=O)CCc1nn(C)c(=O)c2ccccc12,0,0.1847687,17667 -285647,CCOC(=O)Cc1nnc(Nc2cccc(O)c2)c2ccccc12,0,0.41470516,5283 -285675,CCc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.3138579,9104 -285683,CCNC(=O)Nn1c(C)nnc1C,0,0.13797109,20985 -285696,O=C(c1n[nH]c(=O)c2ccccc12)N1CCOCC1,0,0.14192215,20757 -285701,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C,0,0.28055218,10936 -285706,CC(=O)c1ccc(O)c(CO)c1,0,0.25975445,12160 -285711,CCOC(=O)CNC(=O)CNC(=O)c1ccc(OCC(C)C)cc1,0,0.16041967,19493 -285741,CCN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.40601337,5542 -285753,CCCCOc1ccc(C2CC(=O)N(C)C2=O)cc1,0,0.14936115,20270 -285767,C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.26502845,11838 -285786,CCSc1nnc(NC(=O)C(CC)(C(F)(F)F)C(F)(F)F)s1,0,0.17406511,18477 -285787,COc1ccc(NC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.16601579,19070 -285790,NC(=O)c1ccccc1OCCOCCOCCOc1ccccc1C(N)=O,0,0.17299227,18556 -285792,Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1Br,0,0.4208208,5124 -285817,O=C(NCc1nc2ccccc2[nH]1)c1ccco1,0,0.21153365,15554 -285824,O=C(NC1CCCCC1)n1c(=O)oc2ccccc21,0,0.132998,21312 -285846,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1,0,0.6401771,1290 -285861,CCCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2,0,0.2058422,15981 -285872,O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NCCCn1ccnc1,0,0.15407108,19935 -285886,COc1ccc(OC)c(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1,0,0.72635275,652 -285899,CCCCCCn1c(O)c(C(C)=NC)c(=O)[nH]c1=O,0,0.19483617,16872 -285907,CCCCOc1ccc(-c2nnc(N)s2)cc1,0,0.2280693,14361 -285912,CCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1N,0,0.14416115,20606 -285914,Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1,0,0.5667812,2141 -285933,COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc(C)cs1)C(F)(F)F,0,0.25946927,12182 -285955,COC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-],0,0.27168304,11454 -285968,Cc1nnc(C)c2c(C)n(Cc3ccccc3)c(C)c12,0,0.48780409,3561 -285989,O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,0,0.14231111,20738 -285999,Cc1csc(NC(=O)c2ccccc2O)n1,0,0.53496003,2648 -286019,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCCCC1,0,0.17848274,18133 -286040,CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1,0,0.37813053,6436 -286047,CCOc1cccc(=O)c2c(C)n(C)c(C)c12,0,0.48148876,3682 -286064,COc1cccc(N2CCN(CC(=O)c3c[nH]c4ccc(OC)cc34)CC2C)c1,0,0.25977165,12158 -286101,CC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1,0,0.57567954,2012 -286120,CC(C)OC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.07545187,23767 -286128,CC(C)COC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.07129562,23864 -286135,CN1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1,0,0.3714943,6678 -286141,Cc1cc(C)nc(CC(N)=O)n1,0,0.1797843,18032 -286143,CCOC(=O)c1c(=O)n(O)c2ccc(C)cc2[n+]1[O-],0,0.17909727,18079 -286150,CCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1,0,0.2621908,12023 -286152,CSc1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.31807584,8887 -286153,N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N,0,0.5138167,3061 -286182,COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2,0,0.5666209,2149 -286194,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1,0,0.170239,18736 -286211,N#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1,0,0.3641456,6929 -286232,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,0,0.13913748,20905 -286261,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)o1,0,0.2422925,13349 -286272,Cc1cccc(-n2ncc3c(N)ncnc32)c1,0,0.60060865,1728 -286283,CCOC(=O)CNC(=O)c1ccccc1Br,0,0.14548232,20520 -286310,COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)c(OC)c1,0,0.18729818,17460 -286336,CCCCOc1ccc(C(=O)Nn2cnnc2)cc1,0,0.30793577,9395 -286348,O=C(NCCO)C1(c2ccccc2)CCCC1,0,0.26823646,11657 -286376,CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12,0,0.58121336,1952 -286385,COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1,0,0.6454834,1231 -286401,COc1ccc(C(CC(=O)O)NC(=O)OC(C)(C)C)cc1,0,0.1231709,21889 -286406,CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C(=O)OCC)C(=O)N1,0,0.49705935,3386 -286408,CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1,0,0.46922404,3948 -286412,C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1,0,0.4088257,5464 -286417,[N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.2143226,15355 -286423,CCOc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.38385594,6244 -286431,O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.24851915,12905 -286446,CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,0,0.29373327,10179 -286447,CCn1cc(/C=N/O)c(C)n1,0,0.4695705,3938 -286476,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccc(OC)c2)cc1,0,0.2045007,16084 -286484,COCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.26382026,11931 -286489,C(=N/n1cnnc1)\c1ccccn1,0,0.38771278,6124 -286496,CCOC(=O)NCC(C#CCN(CC)CC)N(CC)CC,0,0.25338417,12553 -286497,CC(C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.079971984,23656 -286527,COC(=O)CSc1nc(C)c(C(C)=O)cc1C#N,0,0.23242874,14025 -286543,CCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.07382891,23808 -286545,COc1ccc2c(c1)C(=NO)c1cc(OC)ccc1-2,0,0.8125441,245 -286555,C=CCN(C(=O)CCC(=O)O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.12972696,21483 -286564,COc1cc(/C=N/n2c(C)nnc2C)cc(OC)c1OC,0,0.41917452,5163 -286580,COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12,0,0.8968006,66 -286597,CCOC(=O)CNS(=O)(=O)c1cc(-c2n[nH]c(=O)c3ccccc23)ccc1C,0,0.35022464,7461 -286603,S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1,0,0.2392,13563 -286604,C(=N/n1cnnc1)\c1cccnc1,0,0.16854522,18872 -286612,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0,0.18769176,17424 -286616,CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1,0,0.14624676,20470 -286650,O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O,0,0.4635087,4095 -286653,O=C(CCN1CCOCC1)Nc1cccc(Br)c1,0,0.18720646,17471 -286654,COC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1,0,0.2601813,12132 -286665,CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1,0,0.36082426,7079 -286666,CN=C1c2ccccc2CN1c1cccc(C(=O)OC)c1,0,0.38408694,6235 -286690,COc1ccc(NC(=O)c2c(C)cc(=O)oc2C)c(OC)c1,0,0.35544762,7255 -286696,COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1,0,0.58686113,1877 -286703,CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,0,0.2800827,10970 -286713,Cc1[nH]c2ccccc2c1/C=N/O,0,0.4464189,4482 -286718,Cc1ccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)cc1,0,0.13436948,21223 -286736,CCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.20715383,15880 -286740,Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12,0,0.51603544,3012 -286764,CC(NC(=O)c1ccc(=O)oc1)c1ccccc1,0,0.27697903,11144 -286814,CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1,0,0.533182,2678 -286817,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.15708633,19728 -286830,C=CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,0,0.7789794,373 -286840,COc1cc(S(=O)(=O)N2CCN(C)CC2)c(OC)cc1Br,0,0.21753448,15112 -286867,CCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18594466,17565 -286879,CC(C(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.12160038,21976 -286885,Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1,0,0.4778937,3759 -286912,COC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1,0,0.23404795,13902 -286939,COc1cccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.17486164,18422 -286941,COC(=O)c1cc(Br)c(=O)n(CC(C)C)c1,0,0.19674557,16731 -286945,COc1ccccc1OCC(=O)Nc1ccc(O)cc1C(=O)O,0,0.09129223,23307 -286946,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,0,0.18520793,17630 -286949,Cc1ccc(S(=O)(=O)NCCSc2nnnn2C)cc1,0,0.18053366,17977 -286954,c1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.4342543,4769 -286980,O=C(c1ccccc1F)N1CCC(N2CCCCCC2)CC1,0,0.16641143,19044 -286985,OCC#CCSc1nnc(-c2ccncc2)o1,0,0.15383485,19949 -286991,CCn1c(-c2ccco2)n[nH]c1=S,0,0.18354273,17762 -287010,Cc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)c(C)c1,0,0.50297964,3274 -287011,COc1ccc(-n2ncc3c(NC(C)C)ncnc32)cc1,0,0.5398309,2565 -287016,CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccc1,0,0.2439286,13232 -287023,COC(=O)c1cc(Br)c(=O)n(-c2ccccc2OC)c1,0,0.39924648,5757 -287029,COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C,0,0.22086947,14903 -287047,O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2,0,0.40923217,5455 -287050,COC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.22330831,14724 -287095,CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C,0,0.1654369,19107 -287103,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O,0,0.20464508,16074 -287121,O=C(NCc1ccccc1)NC(=O)c1ccccc1,0,0.34557164,7655 -287124,CCCC(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(=O)O,0,0.12118402,21999 -287131,COc1ccccc1Nc1ncnc2c1cnn2-c1cccc(C)c1,0,0.7467021,536 -287140,CCOC(=O)C(CC)(CCC(=O)Nc1nncs1)C(=O)OCC,0,0.21019526,15653 -287144,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1,0,0.2549137,12461 -287155,COC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.12194827,21954 -287156,COC(=O)c1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.1471038,20413 -287159,CCc1c(C(=O)O)[nH]c2ccc(Br)cc12,0,0.20457317,16078 -287160,N#Cc1nc(COc2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1,0,0.17747559,18235 -287177,C/C(=N\O)c1cc2ccccc2oc1=O,0,0.30828193,9375 -287204,Cc1cc(C)n(CC2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1,0,0.13934918,20895 -287210,CCCCSc1nnc(-c2ccc(NC(C)=O)cc2)n1C,0,0.13769439,21006 -287221,NC(=O)c1oc2ccc(Cl)cc2c1N,0,0.3176546,8914 -287226,COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1,0,0.4247943,5014 -287229,CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1,0,0.19823968,16613 -287272,O=c1[nH]cnc2cc(-c3ccccc3)sc12,0,0.4460843,4489 -287275,CC(Sc1ccc2ccccc2n1)C(=O)O,0,0.2789096,11031 -287282,CC(=O)OC1N=C(c2ccccc2)c2ccccc2NC1=O,0,0.35581538,7234 -287286,CCSc1nnc(N(CCC#N)CCC#N)s1,0,0.16400605,19233 -287297,C/C(=N\O)c1ccc2[nH]ccc2c1,0,0.34092137,7834 -287310,COc1ccccc1N/C(N)=N/c1nc(CSc2ccc(C)cc2)cc(=O)[nH]1,0,0.3767188,6490 -287334,Cc1ccc(C#N)c(SCc2cc3c(cc2Cl)OCO3)n1,0,0.6289058,1391 -287336,Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1,0,0.6024385,1710 -287388,CC(C)OC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3,0,0.38579944,6179 -287389,CC1CCc2sc3ncnc(N4CCOCC4)c3c2C1,0,0.3472969,7580 -287394,COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1,0,0.6068729,1651 -287399,COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1,0,0.18970859,17287 -287405,CC(C)CC(=O)Nc1ccccc1N1CCCC1,0,0.20009346,16474 -287415,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1OC,0,0.14906317,20293 -287419,Brc1cccc(/C=N\n2cnnc2)c1,0,0.24498723,13156 -287423,COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21,1,0.9766883,5 -287453,Nc1c(Br)cc2oc(-c3ccccc3)nc2c1Br,0,0.7049179,762 -287468,Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N,0,0.47163194,3888 -287495,COc1cccc(-c2nc(NCc3ccco3)c3ccccc3n2)c1O,0,0.75808185,472 -287530,CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21,0,0.3190729,8821 -287562,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1,0,0.23904552,13577 -287603,COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1,0,0.34761825,7568 -287617,COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccccc1OC,0,0.32020047,8755 -287619,CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cc(OC)ccc1OC,0,0.26480812,11856 -287625,CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1,0,0.6041641,1680 -287632,O=C1CCC(=O)N1CN(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,0,0.22422074,14653 -287643,CC(C)c1nc2n[nH]c(N)c2c2c1CCC2,0,0.5186207,2949 -287644,C=CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S,0,0.21558112,15247 -287653,c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.56925136,2105 -287680,Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc12,0,0.20857388,15776 -287684,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccs2)no1,0,0.34779623,7565 -287690,O=C1CCC(=O)N1CN(C(=O)c1ccco1)c1ccccc1,0,0.10637405,22718 -287699,Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1,0,0.5139304,3059 -287739,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1,0,0.26379812,11934 -287741,COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1,0,0.1849111,17657 -287768,COc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(OC)c32)cc1,0,0.23506536,13836 -287775,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)cc1Cl,0,0.1381596,20973 -287802,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1,0,0.47213852,3871 -287804,COc1ccccc1C1C=C(c2ccc(C)cc2)Nc2nnnn21,0,0.65851927,1119 -287813,Clc1ccccc1-c1nnc2sc(-c3ccc(Br)o3)nn12,0,0.42259735,5078 -287834,COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1,0,0.619526,1498 -287863,Cn1c(=O)c2c(nc(N3CCCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O,0,0.18955624,17300 -287866,CCC(=NCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.33130115,8261 -287873,Cn1c2c(c(=O)[nH]c1=O)C(NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2,0,0.23195736,14060 -287882,c1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1,0,0.22125576,14876 -287890,CC(=NCCO)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.19034326,17248 -287917,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1,0,0.12009999,22063 -287923,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.3725922,6636 -287941,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,0,0.391938,5990 -287968,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.2553841,12439 -287972,CCOc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1,0,0.24090716,13457 -288014,COc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1,0,0.25330588,12557 -288015,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1,0,0.13604918,21117 -288024,CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.23388617,13911 -288029,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(OC)c1,0,0.20014834,16468 -288038,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.10781332,22662 -288068,C=CCNc1nc(-c2cccc(OC)c2O)nc2ccccc12,0,0.7876629,340 -288076,CS(=O)(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.23949523,13543 -288085,CCOc1ccc(-c2nnc(SCC(=O)N(CC)CC)n2N)cc1,0,0.094785005,23180 -288089,CC1=Nn2c(nnc2-c2ccccc2)SC1,0,0.27848473,11058 -288091,CCC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.29764646,9974 -288096,CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCC1CCCO1,0,0.09267104,23253 -288097,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1nonc1C,0,0.45163584,4363 -288102,CC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.34403646,7720 -288126,CCc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.18070799,17959 -288128,Cn1c(C(=O)O)cc2cc(F)ccc21,0,0.13579243,21139 -288136,CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1,0,0.21339266,15424 -288147,COc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)c1,0,0.26077935,12097 -288155,CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,0,0.43327317,4798 -288202,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.18547408,17606 -288206,CC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1,0,0.3427012,7770 -288208,COC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21,0,0.64241683,1267 -288212,Cc1cccc(-c2nnc3n2N=C(c2ccccc2)CS3)c1,0,0.67886484,959 -288263,Cc1cc2ncn(/N=C/c3cccnc3)c2cc1C,0,0.30024794,9818 -288273,COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1,0,0.1951379,16854 -288291,Cc1ccccc1N1C(=O)C2ON(c3ccccc3)C(c3cccnc3)C2C1=O,0,0.39444715,5905 -288313,Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N,0,0.22875917,14298 -288324,CC(=NCCCN1CCOCC1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.27465996,11278 -288328,COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(-c3ccccc3)n2)n1,0,0.32417455,8584 -288330,COC(=O)CSc1nnc(-c2ccncc2)n1N,0,0.085482456,23487 -288352,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2)cc1,0,0.25601307,12407 -288359,CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cnccn1,0,0.1492245,20280 -288361,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.37162006,6673 -288368,CCC(C)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12,1,0.9044591,52 -288371,CCCCCC(=O)N1CCN(CCN=CC2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1,0,0.24737301,13003 -288377,CC1=Nn2c(nnc2C2CCCCC2)SC1,0,0.18996142,17274 -288386,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.20633644,15949 -288387,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1,0,0.12455453,21809 -288390,C=CCn1c(O)c(C(CC)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.19606292,16782 -288391,COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.21632649,15191 -288401,COCCN(CCOC)C(=O)C12CCC(C)(C(=O)C1)C2(C)C,0,0.24259491,13331 -288407,Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.11170526,22498 -288425,COc1cccc(/C=N/n2c(C)nc3ccccc32)c1OC,0,0.6475528,1207 -288426,Cn1nc(SCC(=O)O)sc1=S,0,0.088140495,23408 -288449,Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1,0,0.4113603,5379 -288461,CC1=Nn2c(nnc2-c2ccc(F)cc2)SC1,0,0.2643793,11885 -288467,COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2,0,0.09062962,23329 -288479,Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)C(c3cccnc3)C2C1=O,0,0.38643318,6163 -288481,COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.48701882,3574 -288482,COc1ccccc1C1CC(c2ccc(C)cc2)Nc2ncnn21,0,0.3524425,7370 -288507,Clc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1,0,0.36317843,6962 -288511,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1,0,0.3270571,8455 -288515,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Cl)cc1,0,0.19875164,16570 -288527,COc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1OC,0,0.45227352,4350 -288536,Cc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.14633478,20462 -288545,CCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20723292,15872 -288549,CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.22974081,14228 -288551,CCCCn1c(O)c(C(CC)=NCCc2ccccc2)c(=O)[nH]c1=O,0,0.236625,13731 -288554,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12,0,0.338459,7929 -288569,Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O,0,0.18018566,18006 -288599,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1,0,0.18586917,17571 -288606,O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccccc1,0,0.20055442,16430 -288607,COc1ccc(OC)c(CNc2nc3ccccc3n2CCN2CCCCC2)c1,0,0.41614968,5249 -288608,C=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N,0,0.14305635,20681 -288610,CCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.19622017,16763 -288618,COc1cccc(C2CC(c3ccccc3Cl)Nc3ncnn32)c1,0,0.37396407,6575 -288641,CCCCn1c(O)c(C(CC)=Nc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.35621107,7220 -288648,CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.18229242,17858 -288657,Cc1ccccc1CSc1nnc(-c2ccccn2)n1N,0,0.4183572,5187 -288692,N#CC(C(=O)Nc1ccc(Cl)cc1)=C1Nc2ccccc2N1,0,0.6392214,1298 -288700,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.15739733,19708 -288720,COc1cc(-c2nn3c(-c4cccnc4)nnc3s2)cc(OC)c1OC,0,0.556187,2299 -288722,Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1,0,0.7102411,729 -288744,Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccccc4)n(Cc4ccco4)c3nc12,1,0.97620195,6 -288767,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2cccnc2)cc1,0,0.20655279,15927 -288772,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.28582802,10618 -288795,COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC,0,0.35113236,7421 -288797,CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1,1,0.30308053,9655 -288806,O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(Cl)c1,0,0.3803008,6356 -288808,CC(C)(C)C1=Nn2c(nnc2C2CCCCC2)SC1,0,0.19851384,16588 -288838,CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2CC)s1,0,0.05997393,24028 -288839,Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1,0,0.58020085,1962 -288842,CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1,0,0.10420309,22813 -288844,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C,0,0.19825031,16612 -288853,CN(C)c1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N,0,0.31037986,9279 -288871,O=C(O)C1C2C=CC3(CN(c4cccc(C(F)(F)F)c4)C(=O)C13)O2,0,0.174812,18428 -288907,O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(F)c1,0,0.28885236,10442 -288940,COC(=O)Cc1[nH]nc2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2,0,0.09971758,22994 -288954,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCCC(C)(C)C1,0,0.22390118,14682 -288956,CC1(c2ccccn2)Nc2ccccc2-c2nc3ccccc3n21,0,0.641682,1279 -288958,CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O,0,0.17576827,18351 -288994,c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1,0,0.38673854,6156 -289003,COC(=O)[C@H](C)NC(=O)Nc1cc(OC)ccc1OC,0,0.15127857,20137 -289018,COn1c(SCC(=O)N(C)C)nc2ccccc2c1=O,0,0.13908213,20911 -289028,CCC(C)[C@H](NC(=O)NC1CC1)C(=O)O,0,0.21948287,14993 -289032,COc1ccccc1C(=O)NCCc1nc2ccccc2[nH]1,0,0.30962634,9314 -289037,CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21,0,0.45109454,4375 -289038,COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1,0,0.4152157,5272 -289060,COC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C,0,0.08671575,23445 -289080,COC(=O)[C@H](CCSC)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.12261666,21919 -289090,COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12,0,0.29706684,10009 -289101,Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)o1,0,0.16870405,18861 -289109,COc1ccccc1C1C2CCCCC2(O)CCN1CC(=O)Nc1ccccc1,0,0.1942165,16917 -289115,CC(C)OCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.1558999,19814 -289132,N#Cc1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.25566941,12423 -289150,COc1ccccc1Oc1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.40588495,5545 -289152,N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCOCC1,0,0.18329273,17788 -289172,Cc1ccc(-n2ncc3c2ncn2c(C)nnc32)cc1C,0,0.31972763,8782 -289183,COC(=O)[C@H](CCSC)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.20457932,16076 -289194,CC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1,0,0.23949546,13542 -289202,COc1cc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O,0,0.2188966,15038 -289218,CCc1nnc(NC(=O)CCC(=O)N2CCN(C3CCCCC3)CC2)s1,0,0.067801714,23925 -289221,CCCCNC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.18616784,17550 -289253,COc1cccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1,0,0.29234052,10269 -289259,C[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O,0,0.32325605,8628 -289279,C=CCNC(=O)N[C@@H](CCSC)C(=O)OC,0,0.17087457,18691 -289294,CCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3,0,0.1311727,21413 -289297,CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2,0,0.3176664,8912 -289302,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1,0,0.112615585,22449 -289306,COC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.23821841,13635 -289331,N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1,0,0.11133943,22515 -289342,CCCOC(=O)C1[C@H]2C(=O)N(CC3CCCO3)C[C@]23C=C[C@H]1O3,0,0.08735911,23427 -289356,Nc1ccn(-c2ccccc2)c(=O)c1,0,0.2833651,10765 -289367,Cc1nnc(NC(=O)CCC(=O)NCc2ccco2)s1,0,0.15333515,19979 -289379,COc1ccccc1CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.16854873,18871 -289394,CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1,0,0.19460694,16892 -289413,COc1ccc(C(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,0,0.58412284,1913 -289430,Cc1ccc(-n2c(O)c(C=NCc3cccnc3)c(=O)[nH]c2=O)cc1C,0,0.18228836,17859 -289440,CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1,0,0.58387595,1918 -289447,CC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O,0,0.08803206,23411 -289448,CCOc1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.16796689,18914 -289450,Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.6018839,1718 -289481,CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C23C(=O)N(C)c2ccccc23)cc1,0,0.4124127,5348 -289488,Nc1ccn(-c2ccc(Cl)cc2)c(=O)c1,0,0.32077324,8724 -289500,C=CCNc1ncnc2c1[nH]c1ccccc12,0,0.3562203,7219 -289503,O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1,0,0.33117092,8268 -289510,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCCCC1,0,0.2157419,15234 -289521,CC(C)Sc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.5290469,2763 -289553,Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)c1,0,0.29541364,10089 -289565,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.42318508,5064 -289573,CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1,0,0.15648046,19767 -289574,COc1ccc2[nH]c(=O)c(CN(C)C(=O)C3CCCCC3)cc2c1,0,0.16914986,18824 -289578,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)c1C,0,0.224295,14644 -289594,CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O,0,0.23213403,14047 -289606,CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O,0,0.21351679,15412 -289607,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1,0,0.360683,7087 -289612,O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)Nc1nnc(C(F)(F)F)s1,0,0.07615618,23746 -289624,COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1,0,0.05784788,24053 -289627,O=C(c1ccc(=O)oc1)N1CCCc2ccccc21,0,0.3116987,9224 -289628,Cc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1N,0,0.14385179,20629 -289640,CCCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1,0,0.20884249,15767 -289674,Cc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)cc1,0,0.33472592,8113 -289678,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(C)c1,0,0.2915365,10310 -289697,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCC(C(N)=O)CC1,0,0.1929784,17032 -289702,Cc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,0,0.3837258,6249 -289726,COC(=O)[C@H](C)NC(=O)NCc1ccccc1F,0,0.13711976,21048 -289745,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,0,0.41446683,5292 -289751,COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)C)c1,0,0.3668316,6859 -289762,C=CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.2283471,14338 -289787,CCOc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1,0,0.44466344,4513 -289819,Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1,0,0.33047357,8296 -289822,CCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3,0,0.112741694,22439 -289826,COc1ccc(-c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1OC,0,0.406463,5530 -289829,COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1OC,0,0.37666342,6496 -289831,O=C(O)c1ncn(Cc2ccccc2)c1C(=O)O,0,0.1257746,21736 -289845,CNc1oc(-c2ccco2)nc1C#N,0,0.27532127,11248 -289855,CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21,1,0.87807786,90 -289861,O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.22552544,14547 -289879,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1,0,0.24711776,13022 -289927,CCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1,0,0.21360151,15406 -289928,O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1cccs1,0,0.4282609,4932 -289935,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12,0,0.52791417,2778 -289950,CCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1,0,0.6086168,1624 -289989,COc1cc(OC)c(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1Cl,0,0.24416097,13211 -289992,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.16208489,19372 -289993,CCC(=O)NCCC(c1ccco1)c1ccccc1OC,0,0.17915627,18072 -289995,CC(=O)NCCC(Cc1ccccc1)c1ccco1,0,0.18685547,17492 -290004,On1cnnc1-c1ccccc1,0,0.20991042,15680 -290023,COC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.16180962,19394 -290025,CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12,0,0.42323443,5061 -290032,CCOC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1,0,0.16407788,19228 -290049,Cc1nc2nc(SCC(=O)C(C)(C)C)[nH]c2cc1Br,0,0.13450955,21219 -290052,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)(C)C,0,0.15736179,19710 -290077,CCCCSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1,0,0.05528024,24073 -290078,CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1,0,0.53668743,2622 -290087,C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.20898609,15756 -290093,CC(=O)NCCN=C(C)c1sc2ccccc2c1O,0,0.3880073,6118 -290103,CCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.2560682,12403 -290120,O=c1cc(CNCCCO)c2ccccc2[nH]1,0,0.26463982,11866 -290125,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.23641288,13741 -290143,COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(OC)cc1,0,0.32556412,8523 -290168,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2,0,0.21536896,15267 -290201,CNC(=O)Nc1ccccc1C(=O)NCc1ccccc1,0,0.19013678,17256 -290204,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.32645392,8484 -290209,COc1ccc2c(c1)C(NC(C)=O)C(=O)N2C,0,0.18534282,17620 -290245,CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1,0,0.119982526,22068 -290252,O=C(CSc1nc2ncccc2[nH]1)c1ccc(F)cc1,0,0.15052764,20185 -290265,CCOCCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.43229097,4828 -290267,COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2,0,0.72135043,671 -290278,Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1,0,0.17084807,18693 -290302,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O,0,0.2290515,14280 -290310,CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(C)cc1,0,0.20201603,16307 -290328,CCN(CC)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.0852056,23497 -290355,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1Cl,0,0.1901576,17255 -290363,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1,0,0.21632493,15192 -290371,Cc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCCC2)n1,0,0.40256444,5654 -290377,Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1,0,0.82695514,205 -290385,CCOC(=O)N1CCN(S(=O)(=O)N(C)C)CC1,0,0.12346276,21873 -290386,O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21,0,0.5062918,3197 -290390,Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccc(F)cc1,0,0.587699,1867 -290397,COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)c2c(C)cccc2n1C,0,0.24204378,13371 -290408,COc1ccc(N(Cc2ccco2)C(=O)c2ccccc2F)cc1OC,0,0.44334158,4546 -290417,COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1,0,0.2004539,16444 -290433,O=C(CCc1nc(-c2ccccc2)no1)NCc1ccco1,0,0.09789835,23048 -290440,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.33550003,8072 -290455,Cc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.16918044,18819 -290479,Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1,0,0.36665818,6865 -290497,NC(=O)CC1(CC(=O)O)CCCCC1,0,0.10749988,22675 -290502,Cc1ccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c(C)c1,0,0.69497466,833 -290509,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O,0,0.28742275,10524 -290537,CC1CC(=O)c2cnc(NCc3ccco3)nc2C1,0,0.38259438,6286 -290555,CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1,1,0.3740238,6572 -290556,CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1OC,0,0.43943074,4637 -290562,CC(C)c1ccc2oc(=O)cc(CN3CCN(c4ccccc4)CC3)c2c1,0,0.48426595,3624 -290575,Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1,0,0.20952407,15716 -290577,Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1,0,0.38597345,6174 -290581,CC(C)(C)C1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,0,0.5689074,2108 -290595,COCCN(CCOC)c1cc(C)c(C#N)c2nc3ccccc3n12,0,0.6331861,1348 -290603,NC(=O)c1c(N)sc(=S)n1-c1ccccc1,0,0.3050499,9549 -290613,Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)c1,0,0.30716845,9437 -290638,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1,0,0.24754755,12985 -290644,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc(C)c1,0,0.26680404,11741 -290651,CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1,0,0.4608987,4142 -290662,COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1,0,0.35461333,7286 -290663,CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O,0,0.43160564,4857 -290664,CC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O,0,0.12409351,21838 -290672,COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2C1c1ccccc1Cl,0,0.3429373,7757 -290687,COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3ccccc3c(=O)c2c1=O,0,0.40668923,5521 -290707,COc1ccc(N2CCN(Cc3cc(=O)oc4ccc(Cl)cc34)CC2)cc1,0,0.569474,2101 -290721,Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccccc2F)n(C)c1=O,0,0.109190136,22602 -290725,Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl,0,0.44286776,4559 -290739,COc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC,0,0.43989766,4627 -290744,COc1cccc(-c2noc(-c3cccs3)n2)c1,0,0.2756093,11229 -290775,CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1CCC2,0,0.48707804,3573 -290807,COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OC(C)C,0,0.6234139,1458 -290826,Cc1cc(C)nc(Nc2n[nH]c(COc3ccc(Cl)cc3)n2)n1,0,0.5897223,1844 -290828,Cc1cc(NCCOCCO)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.37792173,6442 -290844,COCCn1c(-c2ccccc2)nc2oc3ccccc3c(=O)c2c1=O,0,0.40760416,5493 -290858,C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1,0,0.15768598,19686 -290870,CCSc1nc(-c2ccco2)ccc1C#N,0,0.52967805,2751 -290885,CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O,0,0.21073093,15616 -290898,CCCOC(=O)C1[C@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3,0,0.10222552,22899 -290903,COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1,0,0.3739395,6579 -290918,CCCc1c(O)nc(SC2CC(=O)N(c3cc(OC)ccc3OC)C2=O)[nH]c1=O,0,0.2626049,11991 -290919,CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1,0,0.7138446,710 -290958,CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0,0.082184896,23594 -290992,CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.36098176,7069 -291010,Cc1nc2nc(CSc3nnc(C)s3)cc(=O)n2[nH]1,0,0.124113485,21836 -291013,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1,0,0.23624729,13754 -291048,COc1ccccc1NC(=O)c1sc2nc(-c3ccco3)ccc2c1N,0,0.8763537,92 -291056,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)cc1,0,0.52752435,2785 -291064,CCN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,0,0.4094539,5446 -291070,CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C)c3)no2)cc1,0,0.23821543,13636 -291102,COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2C1c1ccc(O)cc1,0,0.18781964,17416 -291105,Cn1cccc1CNCCc1ccccc1F,0,0.27034715,11549 -291111,CCCCn1nnnc1NCc1cc(OC)c(OC)c(OC)c1,0,0.32241857,8661 -291138,Cc1nc2n(n1)C(c1ccccc1)C1=C(CC(c3ccco3)CC1=O)N2,0,0.5294216,2755 -291174,Cc1ccnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.053751417,24085 -291175,CCCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1,0,0.19577216,16811 -291191,CCCc1cc(=O)n2[nH]c(NCc3ccccc3F)nc2n1,0,0.3896025,6059 -291194,Cc1cc(-c2ccccc2C(=O)O)on1,0,0.1549932,19874 -291239,COc1cc(-c2noc(-c3cccc(Cl)c3)n2)cc(OC)c1OC,0,0.4580938,4211 -291250,CC(C)Cn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.5535493,2345 -291279,CC(=O)N(Cc1cccnc1)Cc1cc2ccccc2[nH]c1=O,0,0.21639849,15189 -291283,COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2C)c(OC)c1,0,0.49820426,3359 -291284,COC(=O)Cc1c(C)c2c(OCc3nn[nH]n3)cc(C)cc2oc1=O,0,0.27641073,11177 -291300,CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1,0,0.24714027,13018 -291309,CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.10305874,22855 -291313,COc1cc(OC)c(C2CC(=O)N3CN(c4ccc(C)cc4)CSC3=C2C#N)cc1OC,0,0.4700422,3927 -291314,COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)c1,0,0.5611234,2224 -291317,COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1,0,0.21397993,15377 -291318,COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1,0,0.21397993,15378 -291328,CCCCn1c(CN2CCN(C)CC2)nc2ccccc21,0,0.24201116,13378 -291336,Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2,0,0.38382965,6246 -291352,Cc1c(Cl)cccc1NC(=O)CC1SCCNC1=O,0,0.24312188,13288 -291386,CCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2193084,15002 -291389,COC(=O)Cc1c(C)nc2nc[nH]n2c1=O,0,0.16347767,19264 -291402,COC(=O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1,0,0.31387523,9102 -291410,COc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1,0,0.41684777,5230 -291411,CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1,0,0.16779417,18927 -291427,COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1,0,0.34837076,7540 -291429,COc1cccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(OC)c(OC)c2)c1,0,0.19738284,16681 -291439,O=C(CC1SCCNC1=O)Nc1cccc(C(F)(F)F)c1,0,0.15988807,19537 -291445,COCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2C1c1cccc(O)c1,0,0.16398865,19234 -291452,COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21,1,0.67297155,994 -291467,Fc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.58229685,1938 -291504,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(OC)cc1OC,0,0.16476133,19176 -291555,CSc1nnc2c3cc(F)ccc3n(Cc3ccccc3)c2n1,0,0.45602325,4259 -291560,CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32,0,0.7132077,714 -291576,COc1ccccc1OCCn1c(CO)nc2ccccc21,0,0.3107487,9263 -291584,COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1OC,0,0.4767816,3778 -291593,COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F,0,0.5517102,2376 -291645,O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCOC1,0,0.22658595,14484 -291646,CCn1c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c(=O)c2ccccc21,0,0.5355816,2641 -291649,CCCCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21,0,0.28038952,10947 -291678,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1,0,0.16932224,18806 -291688,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)cc1,0,0.3196667,8785 -291720,CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14052746,20835 -291730,C=CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21,0,0.36510858,6902 -291736,CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,0,0.2550738,12453 -291749,O=C(c1ccncc1)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O,0,0.33068785,8284 -291762,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl,0,0.12613353,21715 -291779,COc1ccc(C2=NO[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)cc1OC,0,0.3714175,6679 -291798,COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccc3)CC2)n1,0,0.5655245,2157 -291808,C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F,0,0.22768892,14392 -291821,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.11769539,22193 -291842,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C)cc4)cc3)c2c(OC)c1OC,0,0.74716413,530 -291856,Cc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.7661463,436 -291863,COc1cc(C2CC(=O)Oc3cc(O)ccc32)cc(OC)c1OC,0,0.75503325,487 -291873,COc1cc(OC)c2c(c1)OC(=O)CC2c1cc(OC)c(OC)c(OC)c1,0,0.5531546,2352 -291890,COc1ccc(-c2cccc(-c3cc(=O)oc4cc(OC)cc(OC)c34)c2)cc1,1,0.79500663,320 -291894,COc1ccc(C2CC(=O)Oc3cc(OC)ccc32)cc1,0,0.6441556,1243 -291905,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1,0,0.68602973,909 -291908,Cc1cccc([C@H]2[C@@H]3C=CCC[C@@H]3C(=O)N2Cc2ccccc2)c1,0,0.27308214,11364 -291928,CCCCC1=C(C(=O)OCC)C(C(=O)OCC)Oc2ccccc21,0,0.26284528,11980 -291929,COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1,0,0.5654178,2159 -291932,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N2Cc2cccc(F)c2)cc1,0,0.2947173,10125 -291959,C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCCCCC,1,0.3054339,9529 -291963,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,0,0.83079183,189 -291977,O=C(O)[C@H]1CC=C[C@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12,0,0.22899823,14282 -291988,CCOC(=O)C1=C(C)c2ccccc2OC1C(=O)OCC,0,0.20025201,16461 -291995,CC(=O)c1ccc(-c2cccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)c2)cc1,0,0.7447418,547 -291998,COc1cc(OC)c2c(-c3cccc(-c4cccc(N)c4)c3)cc(=O)oc2c1,1,0.79560685,317 -292004,COc1ccccc1C1CC(=O)Oc2c(C(C)C)ccc(C)c21,0,0.64336455,1250 -292012,COc1cc(C2CC(=O)Oc3cc(C)cc(C)c32)cc(OC)c1OC,0,0.8104914,253 -292021,COc1cc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc(OC)c1OC,0,0.2719136,11434 -292029,CCOC(=O)C1Oc2ccccc2C(c2ccc(C)cc2)=C1C(=O)OC,0,0.47128654,3902 -292042,Cc1cc2c(c(C)c1Br)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.6398428,1295 -292048,O=C1C[C@@H]2CCN3C(=O)CCC[C@@H]([C@H]23)[C@H]1Cc1ccccc1,0,0.16973017,18776 -292062,Cc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.095127076,23169 -292070,CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1,1,0.6025479,1709 -292084,Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1,0,0.40369797,5616 -292100,CCCCCCC(NC(=O)c1ccc(C)cc1)C(=O)O,0,0.1937277,16965 -292120,Cc1ccc(S(=O)(=O)NC2(C(=O)O)CCCC2)cc1,0,0.27139845,11477 -292123,COc1cc(C2c3cc(O)c(OC)cc3CC(C(=O)O)C2CO)ccc1O,0,0.7132895,713 -292153,COc1ccccc1C(C(C(=O)c1ccccc1)N1CCOCC1)N1CCOCC1,0,0.20763305,15847 -292157,Cc1nn(-c2ccccc2)c(Cl)c1/C=C(/CC(=O)O)c1nc2ccccc2s1,0,0.4617881,4125 -292168,COC1OC2COC(c3ccccc3)OC2C(OC(C)=O)C1OC(C)=O,0,0.17447601,18451 -292175,COc1c2c(cc(O)c1C(C)=O)OC(C)(C)C=C2,0,0.43536657,4742 -292180,O=C1c2cc(O)c(O)cc2OC(c2ccc(O)c(O)c2)C1O,0,0.7998829,293 -292190,CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,0,0.27164978,11458 -292197,Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12,0,0.3590468,7133 -292205,O=C1COc2cc(O)ccc21,0,0.29405534,10160 -292257,COc1ccc(C2CC(=O)c3cc(OC)ccc3O2)cc1,0,0.49109066,3494 -292273,Nc1cc(SCc2ccc([N+](=O)[O-])cc2)ncn1,0,0.19435808,16910 -292300,O=C(O)C1CCC(C(=O)O)O1,0,0.24911284,12861 -292329,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1,0,0.057242487,24059 -292353,COc1cccc(C=NNc2ccc([N+](=O)[O-])cn2)c1OC,0,0.76260453,447 -292359,CC(C)Cn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.28471863,10687 -292360,CCCCn1cnc2c(SCc3ccccc3)nc(N)nc21,0,0.31616297,8995 -292367,c1ccc(CCNc2ccccn2)nc1,0,0.29485828,10119 -292402,CN(C)CCC(C(=O)c1ccccc1)c1ccccn1,0,0.26034877,12124 -292427,N#CC1(Nc2ccc(C(=O)O)cc2)CCCC1,0,0.115702845,22294 -292434,Nc1nccc(SCc2ccccc2)n1,0,0.29804254,9959 -292445,CCCCn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)nc(N)nc21,0,0.34582764,7639 -292454,O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccccc1,1,0.5158201,3017 -292471,COc1ccc(CN(C)C(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1OC,0,0.44029912,4617 -292479,Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccccc3)n2)cc1C,0,0.23941375,13549 -292510,CC(C)N1CCSC1=S,0,0.34613585,7629 -292517,O=C(Nc1ccccc1)OCCc1ccccn1,0,0.28772363,10507 -292524,O=C1NC(=S)S/C1=C\c1cc(Cl)ccc1Cl,0,0.6254348,1438 -292528,CCOP(=S)(OCC)N1CC1,0,0.18513708,17638 -292534,CC(C)Cn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)nc(N)nc21,0,0.6121827,1581 -292542,COc1ccc(C2OCC(C)(C)CO2)cc1OC,0,0.22718386,14434 -292570,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O,0,0.27221432,11418 -292588,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H]2CCC(=O)N2)[C@@H](O)[C@H]1O,0,0.1816814,17906 -292594,CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1,0,0.5324474,2697 -292619,Cc1nc2[nH]c(=S)[nH]c(=O)c2nc1C,0,0.604958,1667 -292649,CN1CCC(N(C)C(=O)/C(C#N)=C\c2ccc(OC(F)F)cc2)CC1,0,0.4030382,5639 -292685,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCCCC1,0,0.4389408,4644 -292695,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC(C)(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.4494441,4414 -292703,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.46275052,4111 -292771,CCCN1/C(=C(\C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21,0,0.5100204,3140 -292791,COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1,0,0.5417134,2539 -292798,COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C,0,0.36918887,6763 -292800,CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1,0,0.14267388,20712 -292806,O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.19685484,16724 -292814,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,0,0.27659428,11166 -292820,COCCn1c(C)cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c1C,0,0.465343,4057 -292835,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2cccnc2)cc1,0,0.74079406,569 -292889,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)CC)c(=O)c3c2)cc1,0,0.22173777,14838 -292932,Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.51797205,2966 -292969,O=C(CCc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.27906024,11018 -292977,COc1ccc(CC(=O)N[C@@H]2c3cc(OC)c(OC)cc3C[C@H]2OCc2ccccc2)cc1,0,0.4724685,3866 -292992,O=C(COc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1O,0,0.23159684,14089 -293008,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc4cc(OC)ccc4c3)O2)C(=O)NC1c1ccccc1,0,0.26688954,11738 -293033,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc2ccccc2c1,0,0.28499496,10668 -293034,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc2ccccc2c1,0,0.22861862,14317 -293049,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1CCc1ccccc1,0,0.20904051,15751 -293066,CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1,0,0.23008014,14202 -293085,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31C,0,0.3060428,9487 -293087,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O,0,0.46499333,4063 -293099,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.5386734,2585 -293102,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.15150592,20112 -293104,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.29727796,9997 -293121,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.119136624,22118 -293127,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.120993525,22013 -293129,CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C#N)C1c1cccnc1,0,0.6021176,1716 -293137,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCCOCC)cc1OC,0,0.15619323,19794 -293138,CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-],0,0.7869721,344 -293148,Nc1cc(OC(=O)c2ccccc2Br)nn1S(=O)(=O)c1ccccc1,0,0.41015142,5431 -293184,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1cccn2c(=O)c3ccccc3nc12,0,0.5348237,2650 -293185,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1,0,0.22910385,14275 -293217,CCOC(=O)c1c(C)c(C(=O)NC2CCCCC2)c(C)n1CC,0,0.21466316,15330 -293225,COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1,0,0.11526761,22316 -293238,COc1cc(C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.2905558,10358 -293239,COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(Cl)cc3)cc12,0,0.48679945,3576 -293264,Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cc4c(n3)CCC(C)C4)CC2)c1,0,0.24507067,13149 -293269,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1OC,0,0.7461933,538 -293274,COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1OC,1,0.8644925,116 -293281,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)ccc1OCc1ccccc1,0,0.12876463,21554 -293333,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.096034184,23129 -293339,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N1CC3,0,0.07125818,23865 -293345,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3,0,0.08328333,23565 -293361,COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1,0,0.7984797,301 -293363,COc1ccc(-c2sc3cc4c(cc3c2-c2ccc(OCCN3CCCCC3)cc2)OCO4)cc1,0,0.42787158,4940 -293368,COc1cccc(-c2sc3cc(OC)c(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1,0,0.67717195,968 -293390,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.20587969,15980 -293395,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10416337,22815 -293408,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2Br)cc1,0,0.29879853,9913 -293415,C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O,0,0.15118955,20143 -293424,CN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.3503253,7455 -293426,O=S1(=O)c2ccc(Br)cc2N2CCC[C@H]2CN1Cc1ccccc1,1,0.6274597,1415 -293427,CCN1Cc2c(cc(OC)c(OC)c2OC)-c2ccccc2S1(=O)=O,0,0.43156675,4858 -293430,N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1,0,0.5124253,3097 -293452,CCCCOc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O,0,0.35266167,7359 -293466,CCCCNS(=O)(=O)CCNCCc1ccccc1,0,0.2599134,12149 -293470,COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCCC1,0,0.21222937,15503 -293517,CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3,0,0.31052977,9272 -293534,COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.20156468,16352 -293571,CCOCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.79592705,316 -293575,COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1,0,0.49919924,3344 -293586,CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1,0,0.6258748,1432 -293590,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.15672414,19749 -293604,CN(C)C=Nc1c(Br)cc(Br)c2nonc12,0,0.5107147,3126 -293635,COc1ccc(OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1,0.5551093,2320 -293645,Cc1nc(NC2=NCN(Cc3cccnc3)CN2)nc2ccccc12,0,0.3259477,8509 -293653,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.21521184,15284 -293658,CCOc1ccc(N2CSC3=C(C#N)C(c4ccco4)CC(=O)N3C2)cc1,0,0.40266526,5652 -293665,O=C(O)CCC(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1,0,0.3828104,6276 -293667,CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2,0,0.6782962,963 -293677,CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccs1,0,0.2817181,10864 -293686,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4)no3)CC2)c1,0,0.16612841,19062 -293699,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4cccc(Cl)c4)no3)CC2)c1,0,0.28603655,10602 -293700,Cc1cccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)c1,0,0.2639165,11920 -293714,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4Br)no3)CC2)c1,0,0.3181701,8880 -293729,CCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1,0,0.43068877,4878 -293735,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(Br)c2)cc1,1,0.9346397,31 -293739,COc1ccc(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.9454602,25 -293747,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.34527692,7665 -293748,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.3350146,8096 -293749,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.51146173,3115 -293753,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.45496464,4290 -293757,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.66115135,1090 -293759,COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC,0,0.38264793,6285 -293771,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.26213542,12027 -293785,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.5684598,2120 -293793,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1743737,18455 -293806,CCNc1nc2c(cnn2C)c(=O)[nH]1,0,0.25941482,12191 -293824,C=CCOC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0.1745664,18443 -293843,CC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.35274684,7350 -293858,CN(Cc1ccccc1)CC(O)CN(C)Cc1ccccc1,0,0.3545769,7288 -293863,O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2)cc1,0,0.32956418,8343 -293879,CCOC(=O)C(=Cc1ccc2c(c1)OCO2)c1ccccc1,0,0.33394524,8145 -293883,CC12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2=O,0,0.19634756,16753 -293891,Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(O)[nH]c12,0,0.51812714,2959 -293898,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2,0,0.4277094,4945 -293915,CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1,0,0.20632607,15950 -293923,O=[N+]([O-])c1ccccc1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.38029903,6357 -293930,CCc1cc(O)c([N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.57155937,2069 -293945,COc1cc2c(c(NC(C)=O)c1)N(C(C)=O)CCC2,0,0.2750349,11260 -293954,Cc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1,0,0.28840828,10465 -293962,CC(=O)c1cc2c(cc1C)CCCC2(C)C,0,0.29085913,10345 -293977,Oc1cccc(CCc2ccccn2)c1,0,0.20061553,16425 -293997,CCOC1=C(N2CC2)C(=O)C(OCC)=C(N2CC2)C1=O,0,0.3883312,6108 -293999,CCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCC)=C(N2CC2)C1=O,1,0.21102601,15594 -294047,CC(C)OCCCNc1nc2c(cnn2C)c(=O)[nH]1,0,0.24424653,13202 -294099,O=C1OC(c2ccccc2)(c2ccc(O)cc2)c2ccccc21,0,0.583965,1915 -294140,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,0,0.10722013,22688 -294193,COc1ccc(N=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1,0,0.82851416,196 -294207,COC1=CC(=O)OC(c2ccc(OC)cc2)C1,0,0.43659827,4708 -294215,C=C(C)COC(=O)c1ccccc1C(=O)OCC1(C)CO1,0,0.19678557,16728 -294237,CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.17788588,18185 -294264,CN(C)CC(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1,0,0.69445467,840 -294265,O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,0,0.24304521,13293 -294270,O=C(O)COc1ccc(Cl)cc1C1CCCCC1,0,0.2018458,16320 -294275,S=c1nc[nH]c2c1ncn2-c1ccccc1,0,0.27916938,11010 -294294,CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2,1,0.8264636,208 -294308,COC(=O)C1CN(Cc2ccccc2)C(=O)C1=O,0,0.1620698,19374 -294318,COc1cccc(CC(=NO)c2cccc(OC)c2)c1,0,0.36093998,7073 -294323,COc1ccc(C(=O)C(=NNc2ccccc2)c2ccc(OC)cc2)cc1,0,0.59525406,1781 -294324,O=[N+]([O-])c1ccc(N2CCOCC2)cc1,0,0.20203292,16305 -294330,CCCSc1ncnc2[nH]ncc12,0,0.32441175,8571 -294363,Cc1cccc(Nc2nnc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)s2)c1,0,0.7358506,602 -294370,O=C1NC(=O)C2(CCCC2)N1,0,0.17961642,18044 -294371,Oc1ccc(-c2nc3ccccc3nc2-c2ccc(O)cc2O)c(O)c1,0,0.85267484,134 -294377,COC(=O)C1OCOC2C(C(=O)OC)OCOC12,0,0.2371999,13693 -294380,Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C,0,0.28883266,10446 -294383,O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12,0,0.73460263,608 -294398,O=[N+]([O-])c1cccc(N=Cc2ccccc2)c1,0,0.49173853,3480 -294409,N#CC(=Nc1ccccc1)c1ccccc1,0,0.42875874,4922 -294414,O=C(O)c1ccccc1C(=O)c1cccc2c(Br)cccc12,0,0.25086612,12732 -294424,CC1(CCc2ccccc2)NC(=O)NC1=O,0,0.20809683,15809 -294439,CCN(CC)CCNC(=O)C1(c2ccccc2)CCCCC1,0,0.30947497,9320 -294448,CC1=CC(=O)C(C(C)=Nc2cccc(Cl)c2)C(=O)O1,0,0.3616455,7032 -294460,CC1(C)C(CC(=O)O)CC1C(=O)O,0,0.2181308,15072 -294466,O=[N+]([O-])c1ccc(CC(Cl)c2ccccn2)cc1,0,0.21323997,15436 -294502,O=[N+]([O-])c1cc(-c2cccnc2)n[nH]1,0,0.24247335,13336 -294505,O=C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1,0,0.12236268,21934 -294541,CCCCC1(CCC)C(=O)NC(=S)NC1=O,0,0.18135187,17923 -294562,N#CC(=C(O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)c1nc2ccccc2[nH]1,0,0.81971735,226 -294596,COc1ccc(N=Cc2ccccc2O)cc1,0,0.47928986,3725 -294608,Cc1cccc(C(C(C(=O)c2ccccc2)N2CCOCC2)N2CCOCC2)c1,0,0.19516641,16853 -294625,CCOC(=O)Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0,0.12566638,21748 -294629,CCCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08714958,23435 -294634,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1Cl,0,0.45818758,4207 -294654,O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.27754974,11110 -294694,Cc1ccc[n+](C(C(=S)NCc2ccco2)=C([O-])c2ccccc2Cl)c1,0,0.3553645,7259 -294732,O=c1[nH]c2ccc(Cl)cc2[nH]1,0,0.25985667,12153 -294734,CCOC(=O)C1CCC(=O)C1,0,0.17811172,18159 -294735,Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1,0,0.32234082,8666 -294750,CCOC(=O)c1[nH]c(=S)n(Cc2ccccc2)c1C(=O)OCC,0,0.23928125,13558 -294784,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1CC,0,0.3173636,8927 -294795,C=CCN1c2ccccc2C(=O)C(C)S1(=O)=O,0,0.25463763,12480 -294808,C[C@H]1CN[C@@H](CCO)/C1=C\c1ccccc1,0,0.31450656,9077 -294812,C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO,0,0.1737735,18497 -294829,CC(C)(C)S(=O)(=O)N1C[C@@H]2C(=CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)[C@@H]1CCO,0,0.17757483,18223 -294831,CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@@H]1CCO,0,0.15237777,20054 -294842,C=CC1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO,0,0.1995162,16523 -294846,C=C(C1=CCN(S(=O)C(C)(C)C)[C@@H]1CCO)c1ccccc1,0,0.21913137,15020 -294859,CC(C)(C)S(=O)N1Cc2cc(CO)ccc2[C@@H]1CCO,0,0.18843219,17378 -294860,C=C(C1=CCN(S(=O)C(C)(C)C)[C@H]1CCO)c1ccccc1,0,0.21913137,15021 -294864,Nc1ncc(C(=O)O)c(-c2ccccc2)n1,0,0.18362619,17755 -294879,CC(=O)Nc1ccc2c(c1Br)Cc1ccccc1-2,0,0.5424312,2528 -294881,Nc1cc2c3ccccc3ccc2c2ccccc12,1,0.7218996,667 -294886,CC(=O)Nc1cc2c3c(cccc3c1)-c1ccccc1-2,1,0.74953586,517 -294911,CCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.1558873,19815 -294933,Cc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1[N+](=O)[O-],0,0.4029572,5644 -294934,Nc1nc(SCc2ccccc2)c2ncn(CCO)c2n1,0,0.3365963,8023 -294969,CCC1(CCO)C(=O)NC(=S)NC1=O,0,0.19661616,16740 -295001,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,0,0.413169,5334 -295007,CSc1nnc2c(=O)[nH]c(=O)n(C)c2n1,0,0.30580875,9504 -295023,CN(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.24229562,13348 -295036,Cc1c2ccncc2cc2c1[nH]c1ccccc12,1,0.632577,1352 -295053,Cc1ccc(C(=O)O)c(NC=O)c1OCc1ccccc1,0,0.23712888,13698 -295054,CC(=O)Nc1c(C(=O)O)ccc(C)c1OCc1ccccc1,0,0.097494945,23074 -295060,CCOC(=O)C(Cc1cc(N)c(Oc2ccc(OC)cc2)c(N)c1)NC(C)=O,0,0.25060952,12753 -295086,Cc1cc2c(cc1C)NP(=S)(c1ccccc1)N2,0,0.47086453,3912 -295092,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(F)c1,0,0.41414607,5305 -295093,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(F)cc1,0,0.38309947,6270 -295098,Cn1c(SCc2ccccc2)nccc1=O,0,0.20051692,16434 -295100,C=CCn1ccc(=O)nc1SC,0,0.23313294,13961 -295101,Cn1ccc2cc(OCc3ccccc3)ccc21,0,0.22784199,14381 -295104,Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2)cc1,0,0.447962,4446 -295109,COc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2)cc1,0,0.4507748,4383 -295114,COc1cc2c(c(OC)c1OC)C(=O)CO2,0,0.39540574,5871 -295123,O=C(O)C(=Cc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1,0,0.4780082,3755 -295150,Clc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1,0,0.6188284,1512 -295152,Fc1cccc(-c2ncc(-c3ccccc3)o2)c1,0,0.49753577,3376 -295168,Nc1ccc2c(c1)C(=O)c1ccc(Br)cc1-2,0,0.7677248,428 -295187,Cc1ccc(N=Cc2ccccc2O)cc1Cl,0,0.46694535,4011 -295198,Cc1cc2ncn(C3CC(O)C(CO)O3)c2cc1C,0,0.39866135,5771 -295206,O=C(O)c1c2cc(Br)ccc2nc2[nH]c(=O)[nH]c(=O)c12,0,0.36631763,6875 -295259,O=C1NC(=O)C(=Cc2ccco2)C(=O)N1,0,0.498421,3355 -295284,COC1=C(Nc2ccc(OC)cc2)C(=O)C(OC)=C(Nc2ccc(OC)cc2)C1=O,0,0.69654834,819 -295294,Cc1ccc(CN2CCC3CCC(C3)C2)c(O)c1,0,0.24529913,13140 -295322,C[C@H]1CN[C@H](CCO)/C1=C\c1ccccc1,0,0.31450656,9078 -295324,CSc1nc(NC(C)C)nc(NC(C)C)n1,0,0.24013932,13502 -295350,CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](OC(=O)CC(=O)OCC(F)(F)F)C1,0,0.17463051,18440 -295361,C1=C[C@H]2CC[C@@H]1N(c1ccccc1)O2,0,0.36192626,7021 -295372,O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccncc2)N1c1ccncc1,0,0.31780446,8902 -295381,CN(C)CCN1C(=O)CCC2(C)C1=CCC1C2CCC2(C)C1CCC2(C)O,0,0.21171887,15541 -295385,CNc1ncnc2c1cnn2C1CCCCO1,0,0.24647318,13059 -295386,Cc1ccccc1Nc1ncnc2[nH]ncc12,0,0.5425221,2525 -295397,NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O,1,0.6728251,996 -295426,CC(C)CN1CC(C)C(=O)N(c2ccccc2)C1=S,0,0.2138978,15386 -295432,CC(=O)Oc1ccc(Cl)cc1CN(C(C)=O)C1CCCCC1,0,0.2553727,12440 -295466,CC1=CC2C(C3C=CC2(C)C(=O)C3(C)O)C(C)(O)C1=O,0,0.36810952,6801 -295471,CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2,1,0.8263209,209 -295480,CC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1,0,0.37741384,6462 -295483,O=C1NC(=S)SC1=Cc1ccccc1Br,0,0.5817567,1946 -295485,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.42691046,4970 -295514,Cc1cccc(Nc2nc(N)nc(N)c2N=O)c1,0,0.5559386,2302 -295534,CCCn1cnc2c(SCc3ccccn3)nc(N)nc21,0,0.30611375,9485 -295565,CCCCN1CCC(=O)NC1=O,0,0.19208074,17104 -295593,O=C(NN=Cc1ccc(O)cc1)C(=O)NN=Cc1ccc(O)cc1,0,0.7687286,427 -295606,Nc1nc(SCc2ccc(Br)cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.5332336,2675 -295608,O=C(CCSCCC(=O)NN=Cc1ccc(F)cc1)NN=Cc1ccc(F)cc1,0,0.47044805,3918 -295610,Cc1nc(N)sc1-c1ccccc1,0,0.26059613,12110 -295624,O=C(C=Cc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.6027471,1703 -295649,COC(=O)c1nn(C)c(=O)[nH]c1=O,0,0.19249777,17069 -295657,Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(N)c(Cl)c2)cc1,0,0.6155036,1548 -295667,Cc1nn(C)c(=S)[nH]c1=S,0,0.231755,14082 -295717,CCCOC(=O)C1C2CCC(O2)C1C(=O)O,0,0.22129218,14871 -295729,CCOC(=O)CC1c2ccccc2-n2nncc2CN1C,0,0.24554417,13121 -295730,CCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1,0,0.34314996,7751 -295742,COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1,0,0.14882682,20313 -295952,Cc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1,0,0.25345412,12549 -295955,CC(=O)C1=CN(Cc2ccccc2)CCC1=O,0,0.33696008,8003 -295958,CCOC(=O)C1=CN(C(C)C)CCC1=O,0,0.33400467,8143 -295982,CCOC(=O)C1CC2=C(CC(C)(C)CC2=O)N(CCOC)C1=O,0,0.09834746,23034 -296008,O=C(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1,0,0.23226857,14035 -296015,Cc1c(NS(=O)(=O)c2ccccc2)ccc([N+](=O)[O-])c1Cl,0,0.518118,2960 -296032,c1ccc(C(c2ccccc2)c2ccncc2)cc1,0,0.2402055,13498 -296046,Cn1c(=O)oc2ccccc2c1=O,0,0.28041875,10945 -296049,O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)c1cc(=O)[nH]c(=O)[nH]1,1,0.8906647,75 -296054,Cc1ccc(C(=O)NN=Cc2ccc3c(c2)OCO3)cc1,0,0.55801207,2268 -296072,CCSc1cnnc2ccccc12,0,0.20003693,16484 -296077,Cn1c(=O)c2[nH]c(N=NN3CCCCC3)nc2n(C)c1=O,0,0.23934837,13554 -296122,COc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,0,0.26321748,11964 -296124,CCOC(=O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)(NC(C)=O)C(=O)OCC,0,0.30655155,9466 -296126,CN(C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.6548111,1153 -296130,O=C1NC(=O)C(Nc2ccccc2)C(=O)N1,0,0.26067653,12104 -296135,CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC(C(C(C)=O)C(C)=O)C2C(C)=O)C1,0,0.15200835,20077 -296178,CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2O,0,0.25228935,12629 -296195,CCC(C)C1(C2CCCC2)NC(=O)NC1=O,0,0.27610916,11191 -296235,OCC1OC(n2cnc3c(=S)nc[nH]c32)CC1O,0,0.40032244,5733 -296248,Cc1ccc(C(=O)C2CC2)c(C)c1,0,0.24398164,13228 -296258,O=C(C=Cc1ccco1)c1cc(Cl)ccc1O,0,0.775979,387 -296269,O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1CC1,0,0.32356358,8607 -296291,CCOC(=O)C1(C#N)Cc2ccccc2C1,0,0.26928225,11605 -296303,CC(OC(=O)Nc1ccccc1)C(=O)OC1CCCCC1,0,0.2026583,16247 -296339,O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2,0,0.23768465,13668 -296348,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C(O)CCC12,0,0.37082958,6698 -296400,CCOc1ccc(N=Cc2ccccc2O)cc1,0,0.45711187,4228 -296404,CC(C)CNC(=O)c1ccccc1C(=O)NC1(C(=O)NCC(C)C)CCCC1,0,0.20474727,16064 -296423,Cc1cc2c(cc1C)N(C(=O)CCl)CCN2C(=O)CCl,1,0.6820675,933 -296434,O=CNc1ccc2c3c(cccc13)-c1ccccc1-2,1,0.82746106,200 -296441,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2Cc2cc(Cl)cc(Cl)c2)c1,0,0.36323786,6959 -296483,N#CC1c2ccccc2-n2nncc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,0,0.4892606,3524 -296485,N#Cc1ccc(C(=O)N2CCC3CC2c2cc(-c4ccccc4)ccc23)cc1,0,0.5340273,2664 -296493,COC(=O)CCN1CCC2CC1c1cc(-c3cccc(C)c3)ccc12,0,0.23822626,13634 -296510,COC(=O)CCN1CCC2CC1c1cc(Cl)ccc12,0,0.22447348,14624 -296513,O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC2CC1c1cc(Cl)ccc12,0,0.5304803,2731 -296529,O=C(c1cccc(Cl)c1)N1CCC2CC1c1cc(-c3ccc(F)cc3)ccc12,0,0.52405185,2850 -296549,COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H](N(C)S(=O)(=O)c4ccccc4)[C@H]([C@H](C)O)C(=O)N2CC3)cc1,0,0.37947625,6385 -296562,COc1ccc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1,0,0.2189685,15032 -296564,Cc1cn(CC(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.2635599,11945 -296580,Cc1cn(CC(=O)NCc2ccc(N(C)C)cc2)c(=O)[nH]c1=O,0,0.23267312,14002 -296646,COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,1,0.97391045,8 -296697,O=[N+]([O-])c1cccc(COc2ccc(CN3CCCCC3)cc2)c1,0,0.2977748,9968 -296753,O=C(NCCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.24730298,13006 -296761,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1,0,0.14464995,20575 -296803,CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S,0,0.5481771,2452 -296808,CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1,0,0.27098182,11505 -296810,CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1,0,0.25366122,12533 -296813,CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.17740889,18239 -296827,CC(=O)Nc1n[nH]c(=S)s1,0,0.19887099,16564 -296848,O=[N+]([O-])c1ccc(O)c(CNCc2ccccc2)c1,0,0.3772226,6467 -296853,NC1=C(Cl)C(=O)c2ccccc2C1=O,1,0.69297546,852 -296858,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cccc(B(O)O)c1,1,0.2806467,10930 -296860,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(B(O)O)cc1,1,0.2669324,11733 -296947,CN(C=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.40564278,5551 -296952,CN(C)c1nc(NNC(=O)c2ccccc2)nc(N(C)C)n1,0,0.27817467,11072 -296968,ON=C1c2ccccc2-c2ccc(F)cc21,0,0.6303898,1373 -296979,O=Cc1nccc2ccccc12,0,0.5826801,1933 -296981,N#Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nn(CCO)c1=O,1,0.5436914,2513 -296990,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1,0.92410517,36 -297047,O=[N+]([O-])/C=C/c1c(Cl)cccc1Cl,1,0.6570988,1128 -297050,O=C1C(=O)c2ccccc2C(O)=C1CC=C(Cl)Cl,0,0.6280302,1407 -297051,NC(N)=NN=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1,1,0.35585216,7233 -297053,COc1ccc2c(c1)/C(=C/c1cc(OC)c(OC)c(OC)c1)C(=O)N2,1,0.848742,144 -297055,COc1ccc(CCN2C(=O)C=CC2=O)cc1OC,1,0.7717215,409 -297096,N#CC1C(=O)NC(=O)C(C#N)C12CCCC(C(F)(F)F)C2,0,0.0747599,23788 -297115,CCSC(=O)N=Nc1ccc(O)cc1,0,0.35485682,7274 -297134,CNc1cccnc1C=NNC(N)=S,1,0.5496833,2414 -297166,NC(=O)C1(Nc2ccc(-c3ccccc3)cc2)CCCC1,0,0.23301332,13972 -297217,COc1cc(C2c3cc4c(cc3OC(NNC(N)=S)C2C)OCO4)cc(OC)c1OC,1,0.8967166,67 -297226,CN1C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C\c2ccccc2[N+](=O)[O-])C1,1,0.8870539,78 -297239,Cc1cc(C)n2nc(N)nc2n1,0,0.2777556,11097 -297243,COCOC1CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C,0,0.3146783,9071 -297257,N#CCCN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.23939438,13552 -297275,O=C(O)CCC(=O)OCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl,0,0.07028509,23885 -297388,CC(=NO)c1ccc2c(c1)C(=NO)c1ccccc1-2,0,0.5377533,2599 -297444,O=C(c1ccccc1)N(c1ccccc1)c1nccc2ccccc12,0,0.5492416,2426 -297449,O=C1c2ccccc2C(=O)N1CCc1c(-c2ccccc2)[nH]c2ccccc12,0,0.47963402,3718 -297467,CC1CNCCN1c1ccc(Cl)cc1,0,0.15338852,19973 -297482,CCN1CCC(CN2CCNC2=S)CC1,1,0.22772455,14388 -297484,S=C1NCCN1CC1CCN(CC2CCCC2)CC1,0,0.2155123,15254 -297485,S=C1NCCN1CC1CCN(CCCC2CCCC2)CC1,0,0.19877489,16569 -297488,O=C1NCCN(CC2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1=O,0,0.35491845,7271 -297492,CC(C)CCN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.15373443,19956 -297506,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CC2CCCC2)CC1,1,0.2781681,11074 -297508,CC(C)C[C@H]1CNC(=S)N1CC1CCN(CCCC2CCCC2)CC1,0,0.25816602,12291 -297510,CCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1,0,0.23594218,13770 -297515,N=NC(=O)c1ccccc1Nc1c(O)[nH]c2ccccc12,0,0.6046265,1674 -297532,Cc1ccc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C,0,0.54206383,2533 -297555,COc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.5739837,2032 -297561,Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccccc3)O2)c(=O)[nH]c1=O,0,0.13629399,21100 -297565,COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(Cl)c1O,0,0.4899175,3514 -297579,COc1cc(OCc2ccc(C)cc2)ccc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O,0,0.29825225,9943 -297600,Cn1c(-c2ccc(C#N)cc2)c(C#Cc2ccccc2)c2ccccc21,1,0.7840383,355 -297605,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0,0.34243643,7778 -297607,O=C(Nc1ccccc1)Nc1ccccc1,0,0.31327146,9145 -297610,COc1cc2ccc(=O)oc2c(O)c1O,0,0.52497065,2834 -297619,CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC,0,0.17465158,18439 -297626,CCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.33450723,8122 -297640,COC1=CC(=O)C=C(OC)C1=O,0,0.5083173,3165 -297651,Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(C)CC(=O)N12,0,0.45163146,4364 -297653,O=C1NC(Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc(Cl)ccc21,0,0.48272458,3654 -297658,OCC1OC(O)CC(O)C1O,0,0.4246582,5017 -297665,OC(CC(O)c1ccccc1)c1ccccc1,0,0.34788668,7560 -297669,CC1(C2CCC3(C)OC3C2)CO1,0,0.23271503,13998 -297677,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0,0.24598558,13099 -297718,CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1,0,0.21973945,14977 -297719,NNC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0,0.35589173,7231 -297744,CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(C#N)ccc1-2,0,0.7552585,484 -297777,Nn1c(-c2cccc(O)c2)nnc1-c1cccc(O)c1,0,0.48087072,3692 -297783,Cc1ccccc1N=C1C(=O)Nc2ccccc21,0,0.6844167,917 -297784,N#CCCCC1(CCCC#N)OCCO1,0,0.31704316,8947 -297796,O=C1NC(=S)NC(=O)C1Cc1ccccc1O,0,0.40555447,5556 -297815,NC(=S)N=Nc1c(O)cc(O)c2[nH]c(=O)ccc12,0,0.57558703,2015 -297844,N#Cc1c(-c2ccc(Cl)cc2)n(O)c2ccccc12,1,0.6492964,1194 -297850,ONC(=NCc1ccccc1)c1ccccc1,0,0.43042704,4887 -297885,CCOc1ccc(C=NNC(=O)c2cccc3ccccc23)cc1OCC,0,0.80434936,271 -297917,CC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-],0,0.2542546,12502 -297931,CC1CCCCC12C(=O)NC(=O)NC2=O,0,0.19737753,16682 -297966,CCOC(=O)C1=C(O)C(=O)C(C(=O)OCC)C1,0,0.08055349,23640 -297977,Nc1nc(N)nc(-c2cccc(Br)c2)n1,0,0.34632963,7618 -297994,O=C(O)CC1Cc2ccccc2C1C(=O)O,0,0.20739302,15859 -298027,NC(=S)N1N=C(c2ccccc2)CC1=O,0,0.26559433,11810 -298032,CCc1c(C)nc2[nH]ncn2c1=O,0,0.24701105,13033 -298033,COc1ccc(Cl)cc1C=CC=NNC(=O)c1ccncc1,0,0.6278492,1411 -298034,COc1ccc(Cl)cc1C=CC=NNS(=O)(=O)c1ccc(C)cc1,0,0.38468015,6216 -298036,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(F)c2)OC1,0,0.19773771,16649 -298083,C=CCCC1(C(C)C)C(=O)NC(=S)NC1=O,0,0.15135048,20133 -298085,CN1C(=O)C(Cc2ccccc2)C(=O)N(C)C1=O,0,0.1315354,21386 -298087,C=CCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,0,0.19466403,16884 -298092,CC(C)(O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1,0,0.15120627,20142 -298103,O=C(Nc1ccc2c(c1)[nH]c(=O)c1ccccc12)C(F)(F)F,0,0.36152065,7037 -298122,CC1CNC(=S)N(c2ccc(F)cc2)C1=O,0,0.19580245,16806 -298133,CC(=O)OCC1CC(COC(C)=O)C(COC(C)=O)CC1COC(C)=O,0,0.23290892,13986 -298134,O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.13056584,21444 -298141,COc1ccc(Cl)cc1CC=NNC(=O)c1cccc(C)c1O,0,0.7276634,647 -298148,NC(CSC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O,0,0.48808604,3556 -298164,COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1,0,0.14462575,20577 -298173,NC(CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O,0,0.62991244,1380 -298182,Nc1ccc2c(c1)C(O)c1cccc(C(=O)O)c1-2,0,0.19771752,16651 -298191,COc1cc(CN(C(C)=O)c2ccccc2C(=O)O)ccc1[N+](=O)[O-],0,0.21684907,15157 -298206,CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O,0,0.26039854,12119 -298210,CCCCNc1cccc2c1S(=O)(=O)N(CCCC)CC(COCc1ccccc1)O2,0,0.21288238,15461 -298219,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccccc3)c2S1(=O)=O,0,0.37138525,6682 -298233,CC(C)c1ccc(Oc2cccc3c2S(=O)(=O)N(C2CCCC2)CC(COCc2ccccc2)O3)cc1,0,0.33634236,8030 -298238,CCCC(=O)OCC1CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1,0,0.12166702,21970 -298253,O=S(=O)(CCNCCc1ccccc1)NCc1ccccc1,0,0.33065808,8286 -298260,O=S(=O)(CCNCc1ccccc1)NC1CCCCC1,0,0.39657596,5824 -298264,COc1ccccc1CNCCS(=O)(=O)NCc1ccccc1OC,0,0.2854106,10646 -298269,COc1ccc(CNS(=O)(=O)CCNCc2ccco2)cc1,0,0.15526573,19854 -298281,COc1ccccc1C(=O)N1[C@@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O,0,0.32996446,8324 -298285,CCOC(=O)[C@H](C)N1[C@H](C)[C@H](c2ccccc2)Oc2ccc(Cl)cc2S1(=O)=O,0,0.31267932,9173 -298292,CC(C)C[C@@H](CO)NS(=O)(=O)c1cc(Cl)ccc1F,0,0.17003816,18749 -298315,CC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1,0,0.3023559,9701 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/metrics.json deleted file mode 100644 index 9838cef41fa06daeed2ea5ff1002f56f5ec8f296..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:d1325b9137b815a87ecc51d5fc93db7fca9bf65e8b501aa52a6e0a02f8df74f2 -size 1561 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/predictions.csv deleted file mode 100644 index 357a67faca8800ab26881275529fab566c13db0a..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_8/predictions.csv +++ /dev/null @@ -1,23981 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -25,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O,0,0.35152918,7424 -39,COC(=O)C1=CCCN(C)C1,0,0.24294697,13372 -45,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,0,0.28513348,10627 -46,O=c1[nH]cnc2[nH]ncc12,0,0.26647913,11766 -50,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,1,0.8410058,168 -63,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0,0.5656228,2065 -67,NCC(CC(=O)O)c1ccc(Cl)cc1,0,0.13072555,21619 -71,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0,0.20612998,16119 -76,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.19842121,16738 -83,O=NN(CCCl)C(=O)NCCCl,0,0.6482542,1171 -84,O=NN(CCCl)C(=O)NCCCl,0,0.6482542,1172 -91,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.09581014,23221 -103,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0,0.39868286,5746 -108,CN=C(NC#N)NCCSCc1nc[nH]c1C,0,0.17647389,18390 -125,NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.21684685,15307 -136,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,0,0.43634406,4632 -177,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0.1334135,21446 -193,O=c1[nH]cc(F)c(=O)[nH]1,0,0.21865192,15180 -194,O=c1[nH]cc(F)c(=O)[nH]1,0,0.21865192,15181 -199,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.19543831,16934 -200,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0,0.6513104,1152 -233,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0,0.17336634,18617 -250,CN(C)CCCN1c2ccccc2CCc2ccccc21,0,0.4418236,4483 -259,CCN(CC)CC(=O)Nc1c(C)cccc1C,0,0.28856772,10414 -267,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0,0.45591182,4107 -283,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0,0.54961103,2315 -284,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0,0.54961103,2316 -292,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.45262027,4185 -300,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.3549757,7286 -301,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0,0.3549757,7287 -309,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.24159992,13461 -311,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.57335985,1956 -314,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.1310728,21592 -318,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1,0.72355676,625 -324,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.4971892,3217 -332,NCC(O)c1ccc(O)cc1,0,0.30695438,9397 -343,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0.3908618,6013 -370,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.340976,7874 -373,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.34664655,7617 -380,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.32299277,8617 -381,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.32299277,8618 -395,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0,0.25580233,12471 -402,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0,0.2958133,10010 -405,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.17404264,18567 -427,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.23819436,13704 -434,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0.36444625,6931 -439,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.24265905,13388 -453,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0,0.14907072,20402 -464,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0,0.4090024,5432 -467,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.3705493,6689 -477,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0,0.13185062,21546 -478,Brc1c(NC2=NCCN2)ccc2nccnc12,0,0.45384708,4157 -483,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.4519511,4203 -487,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0,0.35260078,7380 -501,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.3841279,6224 -508,CC1=CC(=O)c2ccccc2C1=O,0,0.71966326,656 -510,CC1=CC(=O)c2ccccc2C1=O,0,0.71966326,657 -511,O=C(O)c1cccnc1,0,0.117372565,22331 -514,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0,0.2335941,14055 -516,Cc1cc(=O)n(-c2ccccc2)n1C,0,0.20406237,16269 -517,Cc1cc(=O)n(-c2ccccc2)n1C,0,0.20406237,16270 -520,Cc1cccc(Nc2ccccc2C(=O)O)c1C,0,0.15248242,20178 -521,Nc1nc2cc(Cl)ccc2o1,0,0.38911864,6072 -527,Nc1ccc(S(N)(=O)=O)cc1,0,0.30911595,9296 -544,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.4205075,5108 -551,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0,0.47030863,3773 -554,CCCCOC(=O)c1ccc(O)cc1,0,0.25440097,12573 -558,CC(=O)Nc1ccc(O)cc1,0,0.27501112,11247 -562,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.26696435,11731 -563,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.26696435,11732 -584,CC(C)NC[C@@H](O)COc1cccc2ccccc12,0,0.2701899,11531 -589,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0.102379635,22973 -594,CCc1cc(C(N)=S)ccn1,0,0.3417995,7839 -603,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,0,0.5569339,2219 -610,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0,0.3117306,9172 -639,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.14190556,20909 -642,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0,0.25947845,12200 -643,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,0,0.25947845,12201 -654,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,0,0.69059205,831 -655,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,0,0.69059205,832 -656,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,0,0.69059205,833 -663,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.8492751,147 -668,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0,0.37376767,6568 -675,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0,0.18040301,18082 -683,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,0,0.34493092,7687 -696,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.18481931,17730 -700,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,0,0.47164494,3747 -717,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0.1355781,21319 -722,Nc1ccc(N=Nc2ccccc2)c(N)n1,0,0.5406733,2471 -731,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0,0.15594772,19931 -742,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.16050668,19594 -755,O=C(O)CCNC(=O)c1ccccc1,0,0.14463992,20720 -761,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.28708634,10497 -768,COC(=O)CCC(=O)CN,0,0.20710628,16040 -777,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0,0.20604439,16126 -779,O=C(O)c1ccc(OCCn2ccnc2)cc1,0,0.14003201,21027 -788,CN(C)CCOc1ccccc1Cc1ccccc1,0,0.2585353,12274 -793,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,0,0.28028786,10939 -794,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,0,0.28028786,10940 -796,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.2912343,10248 -805,COc1cc(NCCCC(C)N)c2ncccc2c1,0,0.6480266,1173 -808,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0,0.35288182,7370 -827,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,0,0.39117518,5998 -839,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0,0.24493665,13237 -846,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,0.49073407,3332 -847,C(=C\c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.29393315,10109 -866,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0,0.16277038,19430 -887,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0,0.4089114,5436 -890,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.120176636,22208 -903,CN(C)CCCN1c2ccccc2Sc2ccccc21,0,0.4360792,4640 -924,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0,0.21371709,15550 -930,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0,0.3501338,7489 -931,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0,0.47393492,3688 -933,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0,0.47393492,3689 -1012,CCOC(=O)c1ccc(N)cc1,0,0.259589,12193 -1040,CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0,0.32622424,8475 -1041,CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1,0,0.25213346,12724 -1068,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]12C,0,0.40845138,5449 -1069,CNNCc1ccc(C(=O)NC(C)C)cc1,0,0.16004635,19640 -1094,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,0,0.35277438,7374 -1111,CC(C)N=C(N)/N=C(\N)Nc1ccc(Cl)cc1,0,0.37101528,6667 -1132,CN(C)[C@H]1C(=O)C(C(=O)NCN[C@@H](CCCCN)C(=O)O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,0,0.322029,8671 -1138,CN(C)C(=N)N=C(N)N,0,0.3911449,6001 -1202,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0,0.66533566,1031 -1214,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0,0.23675117,13806 -1215,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0,0.23675117,13807 -1235,N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O,0,0.26028755,12154 -1259,CC(C)NC[C@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,0.3309163,8270 -1292,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,0,0.26688084,11743 -1325,COc1ccc2cc(CCC(C)=O)ccc2c1,0,0.28125414,10875 -1335,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,0.1911512,17267 -1358,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,0,0.19884044,16709 -1360,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0.13797885,21163 -1362,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,0,0.4078593,5471 -1369,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0,0.16460213,19292 -1382,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1,0,0.071290255,23764 -1384,CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0,0.5426692,2437 -1385,CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O,0,0.3927888,5947 -1387,COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC,0,0.32598695,8486 -1398,O=C(NC[C@@H](O)CO)c1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0,0.32983193,8318 -1410,CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0,0.122350916,22088 -1421,NCCc1ccn[nH]1,0,0.31754562,8888 -1431,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0,0.75148636,475 -1460,Cc1cc(O)cc(C)c1Cl,0,0.37304693,6601 -1461,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,0.4456029,4384 -1475,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.2888004,10399 -1476,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0,0.2888004,10400 -1490,CC(N)C12CC3CC(CC(C3)C1)C2,0,0.3383135,7968 -1493,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.23808001,13709 -1504,O=C(O)[C@@H](O)c1ccccc1,0,0.29961592,9811 -1509,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.08557631,23481 -1521,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.29280302,10169 -1522,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,0,0.29280302,10170 -1526,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,0,0.35346922,7349 -1543,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,0,0.50379145,3077 -1548,Nc1cc(-c2ccncc2)c[nH]c1=O,0,0.3009509,9732 -1549,Nc1cc(-c2ccncc2)c[nH]c1=O,0,0.3009509,9733 -1563,O=c1ccc2ccccc2o1,0,0.275404,11222 -1584,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1,0.9396156,30 -1588,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0,0.44034716,4521 -1589,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0,0.44034716,4522 -1593,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1,0.92402893,44 -1598,CCOc1cc(CNn2nnnc2N)ccc1OCC(=O)NC(C)(C)C,0,0.17209634,18721 -1619,CC(C)(C)C(=O)Nc1nc(-c2ccccc2)ns1,0,0.17325194,18623 -1629,C1=Nc2c(ncnc2N2CCOCC2)Oc2ccccc21,0,0.28727263,10487 -1631,CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1,0,0.53696,2535 -1653,CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1,0,0.26736626,11711 -1665,Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/N=C2\NC(=O)C(C)S2)c1,0,0.6136144,1517 -1705,COc1ccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.6394243,1257 -1713,CCOC(=O)c1ccc(N2N=C(C)/C(=C/C=C/c3ccco3)C2=O)cc1,0,0.5523847,2280 -1725,CC(C)OC(=O)c1cc2ccccc2[nH]1,0,0.2585475,12273 -1730,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1,0,0.38603404,6159 -1733,CC(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)cc1,0,0.42113206,5088 -1734,CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccc(OC)cc2)c1C(=O)OCC,0,0.36648437,6850 -1736,COc1ccc2c(c1)SCC(=O)N2C,0,0.43227258,4754 -1747,O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F,0,0.50407714,3069 -1748,COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1Cl,0,0.45621106,4097 -1760,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccccc1,0,0.3975141,5790 -1763,CCOC(=O)C(NCc1ccc(F)cc1)(NC(=O)c1ccccc1)C(F)(F)F,0,0.19467507,16988 -1767,CCOC(=O)c1ccc(N=C2C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1,0,0.5092787,2982 -1769,Clc1ccc(N2COC3c4cccc5cccc(c45)C32)cc1,0,0.45705688,4081 -1774,CCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.22609799,14637 -1778,O=[N+]([O-])c1cnccc1Nc1ccc(F)cc1,0,0.4303841,4815 -1796,COc1cc(C(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c(OC)c1OC,0,0.723375,626 -1799,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,0,0.19157259,17237 -1804,CC(C)(C)CC(=O)Nc1ccc(C(N)=O)cc1,0,0.2198121,15105 -1829,Cc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,0,0.22466153,14723 -1842,Cc1ccnc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,0,0.4402226,4527 -1862,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,0,0.14672996,20581 -1865,Nc1nnc(SCc2ccccc2)n1-c1ccccc1,0,0.2188838,15161 -1919,COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1OC,0,0.8874059,78 -1936,CCCC(=O)n1nc(-c2ccccc2)nc1N,0,0.15313557,20129 -1937,COC(=O)C1CC(c2c(OC)cc(OC)cc2OC)=NO1,0,0.41783294,5177 -1968,CSc1nc2ccc(Cl)cc2[nH]1,0,0.3160081,8974 -1973,O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1,0,0.6113024,1543 -1984,COc1cc(Br)cc2cc(C(=O)OC3CCN(C)CC3)c(=O)oc12,0,0.33475634,8116 -1988,Cc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Br)cc1,0,0.5791876,1881 -1999,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.14377633,20792 -2011,CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1,0,0.30247232,9649 -2016,Clc1cccc(N2CCNCC2)c1Cl,0,0.35502696,7284 -2023,Fc1ccc(-c2oncc2-c2nnnn2-c2ccccc2)cc1F,0,0.42737222,4889 -2025,COc1ccc(CNC(N)=O)cc1,0,0.22846341,14440 -2028,Cc1cccc(C)c1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C,0,0.57489187,1932 -2040,CSc1n[nH]c(NCc2ccc(Cl)cc2)n1,0,0.3426923,7794 -2057,CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21,0,0.70198125,756 -2059,Cc1nn(C)c(C(=O)N2CCc3ccccc32)c1Cl,0,0.42361334,4998 -2060,CCC(C)OC(=O)c1cc(C)nc2c(Br)cc(Br)cc12,0,0.62064534,1437 -2066,CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1,0,0.71788275,665 -2071,CC(C)(C)c1cc(N/C=C\c2nnnn2-c2ccc(Br)cc2)no1,0,0.6986345,777 -2081,CCCCOC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.37726521,6450 -2087,Cc1c(C2Nc3ccccc3C(=O)N2O)cnn1C,0,0.44105452,4497 -2100,Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1C,0,0.43186566,4772 -2112,Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)cc1,0,0.3360622,8058 -2115,Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nccs1,0,0.15304148,20142 -2144,C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.27672967,11126 -2151,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,0,0.18677768,17583 -2161,Cc1ccc(S(=O)(=O)N(CCC#N)C2CCCCC2)c2nsnc12,0,0.3504361,7465 -2193,Oc1ccc2n[nH]nc2c1,0,0.3339183,8149 -2218,CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(=O)[nH]2)sc2c1CCCC2,0,0.09894769,23120 -2228,COc1ccc(CCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1OC,0,0.12923843,21720 -2234,O=C(O)CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.10136347,23027 -2239,COc1ccc(OC)c(S(=O)(=O)n2nc(C)cc2C)c1,0,0.43344203,4720 -2254,O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20333362,16330 -2258,O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.2163721,15341 -2259,O=c1oc2ccccc2c(Nc2cccc(O)c2)c1[N+](=O)[O-],0,0.61299425,1524 -2275,O=C(O)CCCNS(=O)(=O)c1cccc2nsnc12,0,0.08796033,23422 -2282,NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19545916,16929 -2283,CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.23785378,13727 -2292,O=C(O)CCN1C(=O)C2CCCCC2C1=O,0,0.10251288,22966 -2304,COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]n2)cc1,0,0.77624387,370 -2309,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1,0,0.35525355,7275 -2313,CCN(CC)C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1,0,0.115480095,22437 -2314,CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1O,1,0.8728709,103 -2319,COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1,0,0.13382502,21423 -2325,O=C(O)c1ccc(C(=O)O)c(C(=O)c2ccccc2)c1,0,0.12034901,22200 -2333,O=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1,0,0.15455358,20027 -2349,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1C,0,0.32796794,8399 -2364,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1,0,0.30976027,9262 -2370,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.1315677,21565 -2376,CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.30522606,9495 -2381,Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1,0,0.12755495,21809 -2395,COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.3593998,7115 -2398,COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1O,0,0.45868364,4046 -2399,CCS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.24405898,13295 -2401,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)c1,0,0.17593834,18442 -2406,CCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c2ccccc12,0,0.43244892,4747 -2414,CCOc1ccc(N(CC(=O)NC(C)CC)S(C)(=O)=O)cc1,0,0.10031578,23072 -2416,Cc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1,0,0.06824871,23806 -2422,COC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.25876325,12259 -2426,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC,0,0.24801841,13005 -2447,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1,0,0.19582146,16905 -2451,O=C1c2cc(S(=O)(=O)NCCCO)ccc2-c2ccc(S(=O)(=O)NCCCO)cc21,0,0.3610232,7050 -2464,Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1,0,0.19331008,17094 -2475,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.17700332,18344 -2477,CC1=C(C)CC(C(=O)NCCc2ccccc2)C(C(=O)O)C1,0,0.2316481,14204 -2493,Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C,0,0.52478564,2708 -2518,CCCOc1ccccc1C(=O)NC(CO)C(=O)O,0,0.13514028,21346 -2523,COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.24368119,13323 -2558,CC1C(C(=O)Nc2ccccc2)CCCC1(C)C(=O)O,0,0.058155056,23898 -2577,Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1,0,0.18893304,17426 -2578,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)c1,0,0.27528495,11229 -2580,Cc1ccccc1N=C(NOCc1ccccc1)c1nonc1N,0,0.33899796,7946 -2582,CC(C)CNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.30535525,9488 -2600,O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1,0,0.41447505,5272 -2605,COCCNC(=O)C(=O)N/N=C/c1ccccc1C(F)(F)F,0,0.37218967,6636 -2607,O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1,0,0.19563667,16917 -2612,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1F,0,0.496609,3227 -2626,COc1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1OC,0,0.2864748,10537 -2629,CCc1ccc(C(C(=O)NC(C)(C)CC)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1,0,0.18843935,17460 -2637,COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.2773276,11095 -2654,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc(F)cc3)C2=O)cc1,0,0.36904058,6749 -2676,CCCCN1C(=O)N(C)C2C1N(C)C(=O)N2CCCC,0,0.1836585,17834 -2681,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3,0,0.29489073,10060 -2689,CCn1nnnc1SCC(=O)N1CCc2ccccc21,0,0.098806545,23124 -2700,Cc1cccnc1NC(=O)c1ccccc1NC(=O)C(C)(C)C,0,0.28958637,10346 -2703,CC(=O)OC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.14745393,20535 -2724,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1,0,0.24644035,13116 -2726,Cc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.17113294,18792 -2765,COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)c1,0,0.19645353,16862 -2768,COc1cccc(C(=O)Nn2c(C)nnc2-n2nc(C)cc2C)c1,0,0.20524043,16176 -2788,CCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1,0,0.29499945,10048 -2802,COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1,0,0.16472852,19282 -2820,CCC(C)NC(=O)CSc1ccc(Cl)cc1,0,0.20192505,16457 -2834,CCC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1,0,0.43328884,4726 -2860,CCOC(=O)Cn1nnc(-c2ccccc2)n1,0,0.108169936,22746 -2864,Cc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1,0,0.12867825,21758 -2871,COc1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)cc1,0,0.45820108,4053 -2910,C=CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.3101738,9240 -2922,Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1,0,0.4852609,3458 -2969,CC(CN1CCOCC1)OC(=O)C(c1ccccc1)c1ccccc1,0,0.26499808,11874 -2976,COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC#N)cc1,0,0.37648243,6480 -2997,Cc1ccc(CSc2nncn2-c2ccccn2)cc1,0,0.24223714,13415 -3007,Cc1ccc2c3c([nH]c2c1C)-c1nonc1CC3,0,0.67789835,929 -3021,CCCn1c(C(O)c2ccc(OC)cc2)nc2ccccc21,0,0.4866404,3433 -3026,O=C(Nc1ccccc1N1CCOCC1)c1cccs1,0,0.28579724,10586 -3036,CCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.25868726,12265 -3086,CCc1ccc(C(C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1,0,0.14895992,20412 -3103,CCCC(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.16838025,18999 -3106,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2,0,0.12782837,21791 -3113,C=CCc1c(C)nc(SC)nc1Nc1ccccc1,0,0.46169448,3981 -3123,COc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC,0,0.27646735,11145 -3172,CCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.32584232,8495 -3182,O=C(OC(C(=O)NC1CCCCC1)c1ccccc1)c1ccco1,0,0.16271088,19437 -3185,COCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1,0,0.18305095,17876 -3193,Cc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.43651173,4627 -3198,COc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)cc1,0,0.34698784,7599 -3199,CCNc1nc(NC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,0,0.19832158,16747 -3245,CN(C)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.22739863,14527 -3249,Cc1ccccc1C(=O)Oc1ccccc1C(=O)N1CCOCC1,0,0.19333068,17093 -3253,COc1cccc(NC(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)c1,0,0.17788391,18270 -3254,CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1,0,0.19935818,16677 -3257,c1ccc(CNc2nnnn2-c2ccccc2)cc1,0,0.25557935,12486 -3259,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC,0,0.12586029,21902 -3284,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)C=C1,0,0.14576685,20642 -3288,COC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1,0,0.14395271,20779 -3302,Cc1cc(C)cc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)c1,0,0.45135087,4224 -3310,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCOC)c1ccccc1,0,0.06039225,23888 -3320,COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2ccccc2C)C3)cc1,0,0.19999418,16610 -3344,Cc1[nH]c2ccccc2c1CCN,0,0.37041467,6699 -3346,COc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1OC,0,0.17394364,18576 -3348,CC(C)c1nnc(SCC(=O)N2CCOCC2)n1C,0,0.09160258,23330 -3361,CC(C)N(C(=O)CSc1nnc(NC(=O)c2cccs2)s1)C(C)C,0,0.13009788,21665 -3406,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccc(OC)cc2)cc1,0,0.25012058,12851 -3417,Cc1ccc(C(=O)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.23201223,14182 -3421,CC#CCNCc1ccccc1,0,0.22908102,14382 -3453,CCc1nnc(NC(=O)CSc2nnnn2C)s1,0,0.21291363,15612 -3488,Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.10401865,22915 -3497,CC1CCCN(CC(O)CN)C1,0,0.3199226,8777 -3501,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)C1,0,0.20862189,15929 -3518,CCC(=O)Nc1nnc(SCC(=O)N2c3ccccc3CC2C)s1,0,0.12250919,22078 -3595,COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,1,0.44555777,4386 -3605,CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.24265005,13391 -3631,CCOCC(=O)Nc1nnc(COC)s1,0,0.18122265,18023 -3635,CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1,0,0.16926733,18931 -3639,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,0,0.1437503,20794 -3656,CCCCn1nnnc1SCC(=O)N1CCCC1,0,0.118515916,22278 -3668,CCn1c(CNc2nc3ccccc3n2C(C)C)nc2ccccc21,0,0.4781747,3614 -3670,CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2,0,0.17083055,18811 -3677,CC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,0,0.36542293,6897 -3734,Cc1ccc(C(CC(N)=O)c2ccco2)cc1,0,0.09840134,23136 -3767,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc32)cc1C,0,0.28567767,10595 -3770,Cc1cc(C)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C#N,0,0.4198286,5124 -3772,COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccccc2)ccc1OC(C)C,0,0.51888484,2808 -3785,CN1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1,0,0.179567,18148 -3795,Cc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1,0,0.15668592,19877 -3812,COCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.27732238,11096 -3824,CCCNc1cc(C)c(C#N)c2nc3ccccc3n12,0,0.44186047,4481 -3831,CCC1CCCCN1C(=O)c1c(-c2ccccc2)noc1C,0,0.2680442,11663 -3898,Cc1cc(C)c2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1,0,0.30027002,9776 -3955,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1,0,0.15531833,19976 -3962,O=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1,0,0.3101436,9243 -3967,O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.100104526,23080 -3972,CCCOc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1,0,0.15162113,20246 -4002,COc1cccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1,0,0.21556893,15400 -4004,COc1ccccc1Nc1nnc(C)c(=O)[nH]1,0,0.2892246,10365 -4006,O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCC1,0,0.19096626,17290 -4026,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1,0,0.13937882,21070 -4029,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1,0,0.3713327,6659 -4035,O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13809863,21156 -4037,O=C(O)CSc1nnnn1-c1ccccc1,0,0.1017754,23007 -4043,COc1cc2cc(CN(CCO)C(=O)c3cccs3)c(=O)[nH]c2cc1OC,0,0.36748996,6809 -4045,CC(C)CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.093789436,23275 -4056,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1,0,0.2861512,10558 -4101,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.15306485,20138 -4102,CC1=NC(=O)C(N=Nc2cccc(O)c2)N1c1ccccc1,0,0.43220347,4758 -4117,CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.23551951,13889 -4143,CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1,0,0.2795606,10983 -4159,CCC(C)(C)n1nnnc1C(C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.2341697,14001 -4168,Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1,0,0.4275767,4886 -4188,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1,0,0.3539699,7330 -4207,CC(C)CC(N=C1NC(C)(C)Cc2ccccc21)C(=O)O,0,0.29360205,10130 -4214,O=C(O)c1c2c(nc3ccc(F)cc13)CCC2,0,0.23577064,13871 -4218,O=C(CSc1nccc(=O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08943846,23385 -4229,COCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O,0,0.13670957,21242 -4235,CCOc1cc(S(=O)(=O)NCc2ccccc2)c(OCC)cc1-n1cnnn1,0,0.3229543,8622 -4237,CC(C)(C)Cc1nnc(NS(C)(=O)=O)s1,0,0.17326657,18622 -4243,CC(C)Cc1cc(C(=O)O)c2ccccc2n1,0,0.11124158,22606 -4248,CC(C)(C)c1nnc(NS(C)(=O)=O)s1,0,0.17870978,18205 -4253,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1Cl,0,0.1931215,17111 -4275,Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1,0,0.4814361,3548 -4289,Cc1oc2ccc(O)cc2c1C(=O)OC(C)C,0,0.41184244,5349 -4305,COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1OC,0,0.302669,9631 -4374,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.17803548,18262 -4378,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1,0,0.23173004,14196 -4405,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)CC1,0,0.18109876,18031 -4409,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C)c1C,0,0.1258804,21901 -4416,Cc1ccc(S(=O)(=O)N2CCCOC2)cc1,0,0.21488516,15449 -4437,Cc1ccc(S(=O)(=O)N2CCSC2)cc1C,0,0.19800736,16763 -4440,CCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15987118,19662 -4454,COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.219493,15121 -4465,COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1,0,0.44523403,4399 -4472,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.16492435,19261 -4498,Cc1cccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)c1,0,0.2474853,13039 -4503,CN(c1ccc(C(=O)NCC2CCCO2)cc1)S(C)(=O)=O,0,0.14602637,20622 -4515,Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1,0,0.24199557,13433 -4527,CN(C)S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.18582693,17646 -4570,N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1,0,0.6071322,1580 -4600,CCOC(=O)C1CCCN(c2ccc(NC(=O)c3snc4c(=O)[nH]c(C)nc34)cc2)C1,0,0.22355933,14817 -4620,CC(=O)COC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.13564062,21315 -4623,Cc1cccc(OCCn2c(S(=O)(=O)O)nc3ccccc32)c1,0,0.41723096,5201 -4640,CN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1,0,0.16447204,19301 -4651,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.0918695,23321 -4681,CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16840084,18998 -4704,CN(C)S(=O)(=O)N1CCN(c2ccccc2Cl)CC1,0,0.17451358,18532 -4706,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21,0,0.8639467,122 -4712,O=C(O)CCNC(=O)c1cncc(Br)c1,0,0.13410059,21412 -4729,COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC,0,0.7532614,468 -4755,Cc1ccc(=O)n(CC(=O)O)c1,0,0.12381823,22000 -4761,Cc1nn(CCC(=O)O)c(C)c1C,0,0.1464405,20591 -4768,COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)cc1,0,0.30739993,9380 -4772,O=C(O)C1CC(c2ccccc2)=NO1,0,0.42264494,5031 -4818,CCc1ccc2nc(Nc3nc(COC)cc(=O)[nH]3)nc(C)c2c1,0,0.692506,819 -4819,CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccc(Cl)cc3)c2n1,0,0.35169265,7412 -4854,CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1,0,0.25384128,12619 -4862,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)c1,0,0.22281013,14881 -4863,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,0,0.07598167,23687 -4870,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(CC)CC2)cc1,0,0.041330706,23963 -4876,CCn1nc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1C,0,0.30072153,9742 -4881,COc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1C,0,0.14901185,20408 -4900,CS(=O)(=O)N1CCc2ccccc2C1,0,0.25728807,12360 -4901,Nc1cc(C(=O)O)ccc1N1CCCCC1,0,0.16509996,19252 -4903,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.17400439,18569 -4905,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.07598167,23688 -4910,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c(=O)c1C,0,0.11458682,22474 -4911,Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.12746571,21813 -4917,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20933843,15883 -4922,O=c1cc(-c2ccccc2)[nH][nH]1,0,0.26569393,11823 -4950,C=CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21,0,0.3519272,7401 -4964,CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.30403143,9551 -4968,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C,0,0.2869159,10513 -4992,CCCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O,0,0.07952276,23611 -5000,CC(C)C(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.275026,11246 -5008,CCc1c(C)[nH]c2c(C)cccc2c1=O,0,0.53635716,2539 -5010,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(Cl)cc1,0,0.27729344,11098 -5013,CCCc1c(O)c2ccccc2[nH]c1=O,0,0.2690367,11607 -5028,CCCc1c(C)[nH]c2ccccc2c1=O,0,0.3417617,7841 -5042,COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)cc1,0,0.20480601,16214 -5051,C=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.18459618,17750 -5060,O=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1,0,0.12861367,21763 -5074,COC(=O)CSc1nnc(-c2cccnc2)o1,0,0.071906045,23752 -5076,CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C,0,0.28595188,10574 -5080,Cc1nc2ccc(-c3nc4cc(N)ccc4o3)cc2[nH]1,0,0.79184216,314 -5090,COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1,0,0.12920354,21721 -5122,CCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.23895791,13638 -5124,Cc1cc(NCC(C)C)n2ncnc2n1,0,0.21941827,15127 -5126,Cc1ccccc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1,0,0.08906161,23398 -5137,Cc1cccc(Nc2nc(N)nc(CSc3nccn3C)n2)c1,0,0.43765724,4597 -5145,Cc1cccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)c1,0,0.3511865,7441 -5151,CC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1,0,0.12452963,21967 -5154,CC(C)Nc1ncnc2c1nnn2Cc1ccccc1,0,0.2840866,10694 -5157,COc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1,0,0.28471988,10648 -5212,CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1,0,0.2076925,15994 -5230,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.08945103,23384 -5233,COc1ccc(-c2csc(Nc3cccnc3)n2)cc1OC,0,0.4277019,4885 -5238,COc1ccc(C(=O)NCCCN2CCOCC2)cc1OC,0,0.17381163,18590 -5239,CCOc1ccc(C(C)(O)CN2CCOCC2)cc1,0,0.25510016,12514 -5261,O=C(NC1CCSC1=O)c1ccccc1,0,0.2326603,14132 -5265,Cc1ccc(N=C2NC(=O)CS2)cc1,0,0.40589392,5523 -5272,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.14436595,20739 -5287,O=C(Nc1cccc(F)c1)c1ccccc1,0,0.26791853,11680 -5310,O=[N+]([O-])c1ccc2c(c1)oc1ccccc12,0,0.60050815,1651 -5316,O=[n+]1c2c(n([O-])c3ccccc31)CCC2,0,0.19948892,16662 -5325,CNC(=O)CSc1nnc(-c2cccs2)o1,0,0.16243105,19457 -5329,CC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.20953655,15864 -5337,CCCc1n[nH]c2c1/C(=N\O)CCC2,0,0.33947527,7932 -5349,COc1ccc(/C=C/c2ccncc2)cc1,0,0.7209621,637 -5360,CCOC(=O)c1c(N)sc(C(C)=O)c1C,0,0.25356287,12635 -5366,CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.3197823,8786 -5373,CCOC(=O)C(C)CC(C)C(=O)N1CCOCCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1,0,0.16496952,19257 -5378,CC1CCCN(C(=O)CSc2nc3ccccc3o2)C1,0,0.113188535,22532 -5388,FC(F)(F)c1ccc2nnc(-c3c(Cl)cccc3Cl)n2c1,0,0.3351332,8094 -5428,CC(=O)Oc1ccc(C)cc1-n1nc2ccccc2n1,0,0.49012998,3353 -5436,COc1ccc(Nc2nc(-c3cccs3)cs2)cc1,0,0.5066559,3033 -5452,COc1ccc(CCN=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.09533151,23231 -5457,CCCCSc1nnc(-c2ccc(C)cc2)n1C,0,0.16696966,19106 -5464,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1,0,0.13576011,21305 -5466,Cc1cccc(OCCSc2ncnc3nc[nH]c23)c1,0,0.34349343,7763 -5477,CC(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.33528394,8086 -5547,CCOCCc1nnc(N)s1,1,0.2299998,14317 -5552,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccccc1,0,0.31204757,9157 -5554,COC(=O)CON1C(=O)c2ccccc2C1=O,0,0.110791765,22624 -5569,Cc1ccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)cc1,0,0.4727942,3724 -5580,O=C(N1CCOCC1)n1cnc2ccccc21,0,0.18805553,17488 -5588,COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1,0,0.6578028,1091 -5602,CC(C)OCC1CC(CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)C(=O)O1,0,0.22659715,14601 -5606,CCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1,0,0.18106264,18035 -5638,O=C(COc1ccccc1)Nc1nccs1,0,0.24245101,13402 -5651,COCCNC(=O)C(=O)Nc1ccc(Br)cc1,0,0.20423439,16258 -5655,O=C(Nc1ccccn1)c1cc2ccccc2o1,0,0.33614478,8052 -5676,CCn1ccnc1C(O)c1ccccc1OC,1,0.22603346,14641 -5679,COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2,0,0.46978286,3787 -5687,Cc1ccc(N2C(=O)CC(C3CCCO3)C2=O)cc1,0,0.22324648,14849 -5688,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cccs1,0,0.4854177,3451 -5690,CCCC1(CCC)C(=O)NC(=Nc2ccccc2)NC1=O,0,0.32622528,8474 -5710,COc1ccc(CCNC(=O)Cn2nnc(-c3ccccc3F)n2)cc1OC,0,0.19214946,17195 -5730,CC(=O)c1cc(F)c(N2CCOCC2)cc1C,0,0.23108268,14246 -5731,CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc(C(C)=O)c1C,0,0.21549398,15403 -5732,COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.23630153,13837 -5760,Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1,0,0.584957,1815 -5772,c1ccc(-c2nc(-c3ccccn3)no2)cc1,0,0.30629933,9438 -5775,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1,0,0.7976409,295 -5785,CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2,0,0.29687083,9962 -5790,CC(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14016055,21017 -5795,O=c1cc(N2CCOCC2)c2ccccc2o1,0,0.30473793,9521 -5799,CCN(/C=N/c1sc2c(c1C#N)CC(C)(C)NC2(C)C)CC,0,0.45786005,4065 -5813,COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1,0,0.44909942,4288 -5819,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccccc1,0,0.13845935,21137 -5824,Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.20636243,16103 -5837,COc1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.27527842,11230 -5857,CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)C,0,0.1329848,21479 -5858,COC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.121800005,22119 -5890,Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccccc2)c1C#N,0,0.2058142,16142 -5893,O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=C1CCCCCC1,0,0.077947594,23643 -5917,COc1cccc2cc(-c3cn4ccc(C)cc4n3)c(=O)oc12,0,0.6650498,1033 -5918,CC(=O)NNC(=O)c1ccncc1,0,0.23370998,14043 -5926,O=C(Cc1ccccc1)NCC1COc2ccccc2O1,0,0.29647103,9978 -5944,CC(=O)N(C)c1ccc(NC(=O)C(F)(F)F)cc1,0,0.2518995,12742 -5953,CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.21568777,15390 -5973,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.38595882,6160 -5989,O=[N+]([O-])c1ccc(C2CNC(c3ccccc3)O2)cc1,0,0.23053877,14279 -6004,CCCCCn1nc(C)c(/C=N\NC(=O)c2cc(C)oc2C)c1C,0,0.5649141,2081 -6005,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1,0,0.23884715,13649 -6008,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1,0,0.35395142,7331 -6009,COc1ccc(CNCCCO)cc1OC,0,0.24412109,13290 -6014,O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1,0,0.25303382,12664 -6023,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1,0,0.6309034,1341 -6053,CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1,0,0.24172431,13455 -6055,C=CCNc1nc(Nc2ccc(OC)cc2)nc(OCC)n1,0,0.5336603,2581 -6056,CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1,0,0.22144921,14990 -6062,CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(C)cc1,0,0.15684748,19864 -6076,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccco1,0,0.2822148,10814 -6083,Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O,0,0.16758238,19060 -6087,CCOc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccn2C)c1,0,0.21817116,15218 -6129,OC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.17408878,18560 -6133,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1,0,0.26849338,11639 -6137,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1,0,0.26819167,11654 -6160,Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1,0,0.65591735,1105 -6180,COc1ccc2nc(NCCCO)[nH]c2c1,0,0.59349304,1714 -6181,O=C(NCCc1ccccc1)c1ccco1,0,0.19983791,16626 -6186,Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.5379633,2510 -6192,CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl,0,0.4064622,5513 -6240,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NC(C)C,0,0.27281052,11373 -6246,Cc1sc2nc3n(c(=O)c2c1C)CCCCC3,0,0.34116188,7866 -6251,CCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1187359,22263 -6266,COc1cc(C(=O)Oc2cc(C)cc(C)c2)cc(OC)c1OC,0,0.72237587,629 -6290,COC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,0,0.17768492,18285 -6297,CCCCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1,0,0.27218387,11416 -6320,CCC(=O)N(Cc1ccco1)c1nc(-c2ccc(OC)cc2)cs1,0,0.43569416,4655 -6333,Cc1cc(NCc2ccccc2)nc2ccccc12,0,0.554681,2245 -6335,CCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2,0,0.220753,15037 -6337,CCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.12987247,21678 -6342,COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)cc1,0,0.21328907,15585 -6354,CCC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.12353687,22017 -6362,CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,0,0.32252505,8641 -6363,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc(OC)c1OC,0,0.26380125,11944 -6382,COc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1,0,0.6785097,923 -6386,O=C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.28918493,10367 -6389,COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C,0,0.24338219,13341 -6395,CCn1c(=S)[nH]c2ccccc21,0,0.21352145,15568 -6408,COc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.14953208,20369 -6415,COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1OC,0,0.75114495,482 -6445,COc1cccc(OC)c1C(=O)NC(C)c1ccccc1,0,0.3384781,7964 -6462,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)sc(C)c1C,0,0.30166316,9692 -6481,CCOC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12,0,0.1966679,16842 -6509,CC(C)(C)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)n1cncn1,1,0.6218123,1426 -6534,CCC(=O)Nc1nnc(CCc2ccccc2)s1,0,0.24313441,13361 -6541,Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.37680677,6462 -6557,CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)cc1,0,0.16126788,19544 -6569,O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)c1ccc(Cl)cc1Cl,0,0.29339796,10142 -6576,O=C(CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1)N1CCOCC1,0,0.07792011,23644 -6579,CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1,0,0.60458887,1607 -6606,CC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(C)=O)cc3)CC2)cc1,0,0.15390986,20069 -6629,Cc1cc(C)n(C(=O)CNc2ccc(C)c(C)c2)n1,0,0.36077708,7062 -6654,COc1ccccc1N=C1SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C,0,0.41938612,5139 -6656,COc1c(Cl)cc(Cl)cc1C(=O)n1nc(C)cc1C,0,0.506917,3028 -6664,CCN1CCCC1CNC(=O)c1ccccc1Cl,0,0.28646338,10539 -6668,CC1=C(C#N)C(c2cccnc2)C2=C(CCCC2=O)N1,0,0.5012175,3129 -6686,COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1,0,0.35205203,7399 -6716,NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1,0,0.17701028,18341 -6720,Cc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1,0,0.41269684,5322 -6758,CCCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.1302016,21654 -6779,CCn1c(SCC(=O)OC)nnc1-c1ccncc1,0,0.086028256,23472 -6812,CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1,0,0.39565128,5848 -6820,COc1ccccc1NC(=O)c1c(C)oc2c1CCCC2,0,0.41192287,5345 -6837,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1,0,0.17703746,18339 -6842,Cc1ccccc1NC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.4381373,4583 -6855,Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1,0,0.6127384,1526 -6864,Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccccc1,0,0.4363517,4631 -6870,Fc1cccc(CSc2nc3ncccc3[nH]2)c1,0,0.22006258,15089 -6871,C=CCOc1ccc(CNc2nccs2)cc1OCC,0,0.4014654,5658 -6881,C=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.117452316,22328 -6889,COc1ccc(CCN2C(=O)C3CC=C(C)CC3C2=O)cc1OC,0,0.28878725,10401 -6900,CC(C)=CC(=O)Nc1nnc(C)s1,0,0.30514136,9497 -6919,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC(C)(C)C,0,0.15096797,20289 -6922,CCCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.5665017,2051 -6948,C1=C(c2ccccc2)Nc2nnnn2C1c1cccs1,0,0.38167587,6311 -6964,CCCC(=O)n1nc(-c2ccco2)nc1N,0,0.25664243,12408 -6965,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1c2ccccc2CCc2ccccc21,0,0.48138094,3550 -6978,Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1,0,0.37299335,6606 -6981,Cc1ccccc1NC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.1557217,19952 -7012,CCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N,0,0.3356844,8070 -7013,CC(C)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,0,0.48766485,3404 -7017,Cc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1,0,0.26398927,11930 -7022,COc1ccc(CC(=O)Nc2cc(C)on2)cc1OC,0,0.25380415,12621 -7034,COCCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O,0,0.16008703,19635 -7039,Cc1nnc(N(C)C(=O)c2ccccn2)s1,0,0.33329427,8177 -7046,CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21,0,0.36516324,6908 -7067,CC1SC(c2ccc(Cl)cc2)NC1=O,0,0.19790383,16771 -7069,CC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.17286071,18653 -7080,COc1ccccc1CNC(=O)C(=O)NCC1CCCO1,0,0.22484355,14708 -7087,CCCOC(=O)C1=C(C)OC23OC(N)=C(C#N)C12C(=O)c1ccccc13,0,0.5407261,2467 -7095,Cc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1,0,0.098854505,23123 -7097,CCOC(=O)c1c(-c2cccs2)csc1NC(C)=O,0,0.18265106,17907 -7102,CCOC(=O)c1cc2cc(OC)ccc2nc1C,0,0.4385816,4569 -7131,CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCSCC1,0,0.20224535,16433 -7135,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.3043919,9536 -7136,Cc1cccc(Cn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.26391923,11935 -7151,Cc1ccccc1NC(=O)NCC1CCCO1,0,0.15552117,19962 -7174,O=C(Nc1nc(-c2ccccc2)cs1)C1COc2ccccc2O1,0,0.38578594,6162 -7199,Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.2122894,15659 -7200,N#Cc1ccccc1Cn1cc(C#N)c2ccccc21,0,0.49108317,3325 -7208,CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1,0,0.21353452,15566 -7222,COc1cccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)c1,0,0.5774868,1900 -7237,NC(=O)CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.21643579,15336 -7246,CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=O)N1,0,0.14899689,20409 -7265,COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1OC,0,0.6210048,1434 -7269,Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1,0,0.39293364,5944 -7270,CN(C)c1nc(C#N)nc(N2CCOCC2)n1,0,0.254907,12528 -7291,O=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.8389426,173 -7323,O=C(COC(=O)c1cccnc1)c1ccc(Cl)c(Cl)c1,0,0.22017401,15080 -7355,COc1cc(C(=O)Nc2cccc3cccnc23)cc(OC)c1OC,0,0.79167616,315 -7375,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccccc2)cc1,0,0.2575918,12327 -7379,CN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1,0,0.4223575,5045 -7390,COc1cc(NC(=O)C2CCCO2)c(OC)cc1Cl,0,0.26235133,12034 -7391,CN(C)c1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.36842236,6775 -7403,Cc1cccc(-c2cc3nc(C)cc(N4CC(C)CC(C)C4)n3n2)c1,0,0.50122577,3128 -7425,O=S1(=O)CC(O)C(Nc2ccc(Cl)cc2)C1,0,0.20860015,15932 -7428,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1,0,0.16439815,19308 -7449,COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C(F)(F)F)n2)cc1,0,0.3613821,7037 -7465,CCOc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1,0,0.18553367,17673 -7472,CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1,0,0.12230184,22095 -7493,CN1C(=O)NC2(O)C(=O)c3ccccc3C12O,0,0.21924412,15142 -7522,Cc1cc(N2CCN(c3cccc(C)c3C)CC2)nc(-c2ccccc2)n1,0,0.45001572,4266 -7523,Cc1ccc2nc(/C(C#N)=C\c3ccc(N4CCOCC4)o3)[nH]c2c1,0,0.88708466,79 -7526,CCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.34843075,7552 -7550,COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC,0,0.2854638,10607 -7567,Cc1ccc(OCC(=O)n2nc(C)cc2C)c(C)c1,0,0.19502708,16960 -7590,O=C(NCc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1,0,0.38554677,6167 -7594,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1,0,0.611704,1535 -7598,Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1,0,0.17771006,18281 -7600,CC(C)NC(=O)c1ccc(OC2CSC2)cc1,0,0.2612769,12094 -7604,Cc1cc(NC(=O)C2CC(c3ccc(Cl)cc3)=NO2)no1,0,0.3836179,6241 -7610,CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1,1,0.6281752,1362 -7625,CC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.28268218,10785 -7631,COc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1,0,0.40473828,5559 -7633,O=C(CSc1ncn[nH]1)NCCc1ccccc1,0,0.099028796,23117 -7643,O=C(NC1CCCCC1)c1cccs1,0,0.29148808,10238 -7646,CCCn1nnc(NC(=O)c2ccc(OC)cc2)n1,0,0.2431625,13359 -7654,CCOc1ccc(CNn2nnnc2N)cc1,0,0.21327163,15586 -7676,Cc1cc(C)n2ncc(C(=O)NCc3ccccc3)c2n1,0,0.32607946,8484 -7685,CCN(C(=O)c1cccnc1)c1ccccc1,0,0.21206826,15670 -7687,COC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.18414396,17795 -7691,CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.2718197,11434 -7699,O=C(Nc1ccccn1)c1cccs1,0,0.32622606,8473 -7715,CN1CCN(c2ccccc2N)CC1,0,0.2999309,9795 -7735,Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O,0,0.1539457,20065 -7755,CCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.23997574,13561 -7758,CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.27714083,11101 -7776,CC1CCCCN1C(=O)CSc1nnc(Cc2ccccc2)n1C,0,0.13274544,21490 -7785,CCOc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1,0,0.7073566,718 -7824,CCOC(=O)c1cc2sccc2n1CC(=O)OC,0,0.12231113,22093 -7851,CCOC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1,0,0.3352336,8089 -7857,c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.3622003,7020 -7863,Cc1cccc(-c2cc3nc(C)cc(NCCCn4ccnc4)n3n2)c1,0,0.42311653,5014 -7870,CCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.18709669,17566 -7882,CC(C)(C)NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.2782262,11038 -7886,O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccnc1,0,0.5130862,2910 -7888,CCOCc1nnc(NC(C)=O)s1,0,0.20221645,16436 -7892,COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.23467043,13959 -7896,Cc1cccc(OC(=O)c2ccc3nccnc3c2)c1,0,0.41577366,5240 -7914,CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21,0,0.17247249,18685 -7937,CCCc1cc(Nc2ccccc2OCC)n2ncnc2n1,0,0.3108488,9217 -7939,CCOC(=O)Cc1c(C)nc2c(-c3ccccc3OC)c(C)nn2c1C,0,0.5862573,1802 -7948,CCCC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.31302604,9111 -7975,CCNC(=O)CC1SC(=Nc2ccc(C)cc2)N(CC)C1=O,0,0.12160866,22132 -7977,CC(=O)Nc1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1,0,0.22171617,14970 -8010,Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1,0,0.50399023,3072 -8014,CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1,0,0.06868824,23799 -8018,O=C(NCC1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.30761012,9371 -8038,O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1,0,0.2409388,13503 -8044,Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1,0,0.4304214,4814 -8064,COc1ccc(NC(=O)c2ccc(COc3ccccc3OC)o2)cc1OC,0,0.45788062,4063 -8161,COc1ccc(C2=NCc3nnc(C)n3-c3ccc(Cl)cc32)cc1Cl,0,0.29880184,9851 -8167,Cn1nc2c(c1C(=O)O)CCCC2,0,0.10287334,22959 -8183,O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1,0,0.24023157,13544 -8192,CCOC(=O)/C(C#N)=C\c1c(C)cc(C)c(COC(C)=O)c1C,0,0.44842464,4306 -8245,Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1,0,0.29411516,10102 -8248,CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.36688274,6834 -8258,CC(C)N1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O,0,0.41221005,5339 -8260,CCCn1nnnc1NCc1ccc(N2CCCC2)cc1,0,0.101783454,23005 -8262,Clc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.55800116,2192 -8280,O=C(NCCSCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.14983727,20355 -8282,Cc1ccc(C(=O)NNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.4379746,4591 -8350,Oc1ccc(-c2nc(=S)[nH][nH]2)cc1,0,0.39823067,5762 -8358,COc1ccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1OC,0,0.39607373,5829 -8375,COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1)C2=O,0,0.80848795,263 -8405,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1Cl,0,0.48456174,3475 -8412,Cc1nn(C(C)c2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.13285068,21483 -8420,COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1,0,0.21342565,15576 -8427,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,0,0.31815803,8855 -8430,Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.29430905,10089 -8449,CC(C)OC(=O)NCCOC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.16678824,19125 -8453,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccc(Br)c1,1,0.92745286,41 -8457,COC(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.21045314,15789 -8478,CCCCNC(=S)NNC(=O)c1cccnc1,0,0.23024337,14295 -8482,CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,0,0.14582007,20634 -8485,Cc1cccc(NC(=O)NCc2ccccn2)c1,0,0.2542825,12580 -8498,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.28381518,10711 -8506,Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N,0,0.1894054,17391 -8533,CCCCSc1nc2ccccc2n1CC(=O)O,0,0.19933939,16678 -8544,CCCCC(CCCC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12,0,0.59067863,1758 -8585,CCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O,0,0.34481022,7693 -8615,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1,0,0.27710164,11105 -8618,C=CCNC(=O)c1ccc(N(CC=C)S(C)(=O)=O)cc1,0,0.3663335,6854 -8641,COc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c2CCCC3)cc1,0,0.38962257,6058 -8647,CCO/N=C(\C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.44429284,4432 -8651,COc1ccccc1C(=O)NC1CCCCCCC1,0,0.30951533,9273 -8666,COc1cccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)c1,0,0.3963568,5822 -8677,CCCCN(CCCC)c1cn[nH]c(=O)c1Cl,0,0.19107305,17276 -8685,Cn1nccc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.19614625,16883 -8705,CCCOc1ccc(N2C(=O)CC(SC(=NCC)Nc3cccc(F)c3)C2=O)cc1,0,0.3204485,8752 -8725,Cc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)no1,0,0.2767391,11125 -8749,COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.12360196,22011 -8768,Cn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F,0,0.3990959,5731 -8770,O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OCCO2,0,0.20299783,16363 -8786,Cc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br,0,0.27745467,11090 -8813,Nn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl,0,0.39063177,6021 -8824,NC(=O)c1ccccc1NC(=O)NC1CCCCC1,0,0.21446632,15481 -8844,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.32683563,8443 -8855,Cc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1,0,0.25234634,12713 -8871,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC,0,0.4408928,4506 -8879,CC/C(=N/Nc1ccccc1)c1cnnc(-c2ccccc2)n1,0,0.25454855,12559 -8886,Cc1cc(C)c2c(C)c(C(=O)NCc3ccncc3)oc2c1,0,0.36656895,6846 -8904,CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N,0,0.3101531,9241 -8910,O=C(c1cccs1)N1CCCC1,0,0.30770496,9367 -8914,Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C,0,0.29375896,10120 -8978,O=C(NC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.36815372,6788 -8989,Cc1nn(C)cc1/C=C/C(=O)c1cccs1,0,0.53348726,2585 -8992,CC1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC(C)O1,0,0.23183817,14191 -9014,Cc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1,0,0.5200943,2782 -9016,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c(OC)c1,0,0.23548384,13892 -9026,CCOC(=O)C(C(=O)OCC)C1CS(=O)(=O)CC1C(C(=O)OCC)C(=O)OCC,0,0.20678137,16068 -9034,Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1,0,0.33179986,8242 -9035,Cc1ccccc1CNC(=O)c1ccccc1C(=O)O,0,0.07297298,23742 -9042,O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19443624,17004 -9050,CCCCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl,0,0.24174412,13454 -9061,Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1,0,0.31035775,9232 -9102,COCCN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C,0,0.12591892,21900 -9114,Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C,0,0.23458803,13965 -9124,COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2,1,0.669363,1006 -9141,O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2Cl)o1,0,0.49797872,3196 -9143,NC(=O)C[C@@H]1NC(=O)CNC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC(C(N)=O)NC1=O,0,0.20518942,16181 -9157,Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CCC2=O)c1,1,0.42692456,4902 -9194,O=c1cc(-c2cccc(F)c2)[nH]c2ccccc12,1,0.68471324,880 -9195,Cc1cc(=O)c2ccc(Cl)cc2[nH]1,0,0.50767773,3018 -9199,COc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1,0,0.13692905,21227 -9230,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1,0,0.08630889,23462 -9231,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1,0,0.046461526,23952 -9244,COc1ccc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)cc1,0,0.6230367,1413 -9246,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.16473901,19280 -9250,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1,0,0.1937599,17055 -9252,Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)Cc3ccccc3)CC2)c1,0,0.3721455,6638 -9273,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.18920773,17411 -9274,C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O,0,0.24116349,13491 -9275,COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(C)C,0,0.18732618,17543 -9316,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1,0,0.29123974,10247 -9323,NC(=O)[C@@H]1CCOc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)NCC(=O)N1,0,0.22218911,14933 -9326,COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C,0,0.1403945,21008 -9333,COCCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.10918763,22697 -9336,COCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.12578213,21907 -9349,CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.22807288,14476 -9365,NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1,0,0.34595495,7640 -9375,CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O,0,0.28270888,10783 -9380,COc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3[nH]2)cc1,0,0.78037906,354 -9405,O=C(NCc1ccccc1)c1ccc(Br)o1,0,0.11518352,22448 -9406,CC(=O)c1ccc(OCc2ccccc2)c(C)c1O,0,0.33056408,8276 -9424,CC(C)CC(CO)N1CCN(C(=O)c2ccc(Cl)cc2)CCC1=O,0,0.16076802,19576 -9427,C[C@H]1CC[C@@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20908214,15900 -9469,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.2581191,12293 -9484,Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccc(Cl)cc1,0,0.2803718,10932 -9506,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)S1,0,0.22981077,14329 -9507,CC(C)Nc1nc(NC(C)C)nc(C(=O)OCCO)n1,0,0.20280473,16379 -9519,CC(CO)N1CCS(=O)(=O)CC1,0,0.29594994,9999 -9522,O=c1cc2c(nn1Cc1ccccc1Cl)-c1ccccc1CC2,0,0.49798316,3194 -9535,O=S(=O)(c1ccc(Cl)c(Cl)c1)c1snnc1-c1ccccc1,1,0.4814813,3547 -9551,COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2,0,0.35507336,7281 -9563,Nc1c(-c2ccc(Cl)cc2)cnn1C1CCS(=O)(=O)C1,0,0.36583725,6879 -9582,Cn1ncn(-c2ccc(Cl)cc2)c1=S,0,0.33221227,8228 -9585,CCNC(=O)c1sccc1-n1cccc1,0,0.22522931,14685 -9594,Fc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,0,0.2942127,10097 -9597,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl,0,0.43230274,4752 -9600,O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2,0,0.21769838,15247 -9607,O=C(Nc1ccc(Cl)c(Cl)c1)OCCNC(=O)c1cccc(Cl)c1,0,0.3558893,7254 -9622,CN(C)c1nc(Nc2ccccc2)c(C#N)c(=O)o1,0,0.5652505,2073 -9635,COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1,0,0.27623585,11161 -9668,CN(C)C(=O)c1snnc1-c1ccccc1,0,0.28811467,10439 -9670,Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.21019566,15814 -9672,Cc1nc2c(Cl)cccc2[nH]1,0,0.35556135,7262 -9705,N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1,0,0.49266228,3300 -9707,O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21,0,0.5860977,1805 -9709,COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CS(=O)(=O)C2,0,0.28783244,10457 -9712,Cn1c(C(N)=O)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.15838772,19759 -9743,NC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.22399378,14783 -9769,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1,0,0.3364549,8043 -9780,CCCSc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1,0,0.3485785,7542 -9785,O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1,0,0.44614345,4370 -9807,COc1ccc2cnn(-c3ccc(C)cc3)c(=O)c2c1OC,0,0.50302476,3094 -9809,CCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.23372732,14040 -9824,CC(CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C,0,0.33228254,8222 -9829,Cc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.22813371,14472 -9839,COC(=O)CC1C(C(=O)OC)ON2OC(C(=O)OC)C(C(=O)OC)C12,0,0.35153574,7422 -9866,NNC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.30038705,9769 -9903,O=C(O)c1cnn(-c2ccccc2)c1-c1ccccc1,0,0.17522143,18490 -9906,CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C,0,0.44506678,4402 -9911,OC(Cn1cncn1)(c1ccccc1)c1ccccc1,0,0.30881083,9317 -9913,CNc1nc(-c2ccccn2)nnc1-c1ccccc1,0,0.6084178,1569 -9915,COc1ccc(OC/C(N)=N/NC(=O)c2cccnc2Oc2ccccc2)cc1,0,0.49144256,3317 -9931,C[C@@]12CC(=O)NC1N(C(=O)c1ccccc1)C(c1ccccc1OC(=O)c1ccccc1)C2,0,0.5105268,2962 -9945,COc1cc(C(=O)NCCN2CCOCC2)cc(OC)c1OC,0,0.26855356,11635 -9947,O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1,0,0.28291255,10772 -9950,Cc1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)cc1,0,0.27237737,11406 -9970,COC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1,0,0.16814224,19018 -10033,N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2,1,0.64253443,1222 -10038,CC(=O)C1CCN(Cc2ccccc2)CC1,0,0.25674284,12398 -10044,COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1OC,0,0.65164894,1147 -10053,Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1,0,0.81092435,252 -10054,COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1,0,0.64391613,1209 -10067,FC(F)(F)c1cnc2c(-c3ccc(Cl)cc3Cl)noc2c1,0,0.3832331,6250 -10068,O/N=C(\c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,0,0.35792634,7163 -10071,CCN(CC)c1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,1,0.84383595,162 -10087,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.6289204,1358 -10089,CCOC(=O)C(NC(C)=O)(OCc1ccccc1)C(F)(F)F,0,0.195487,16926 -10117,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1nnc(C)s1)C(F)(F)F,0,0.2581963,12286 -10143,COc1ccc(Oc2cc(C)c3cccc(C)c3n2)cc1,0,0.7161316,677 -10146,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cncs1,0,0.2562093,12441 -10149,CSc1ncc2c(n1)-c1cc(C)ccc1SC2,0,0.50879586,2994 -10161,Cc1ccc2c(c1)NC(C(C)(C)C)CO2,0,0.3140157,9068 -10164,Cc1cccc(C)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,0,0.21141398,15718 -10179,COc1cc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)cc1Cl,0,0.632515,1318 -10200,CCCCCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1,0,0.6865133,864 -10218,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2c(F)cccc2F)c1S(C)(=O)=O,0,0.65342563,1125 -10226,Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1,0,0.13750479,21193 -10239,Cc1cccc(-c2noc(CCC(=O)NCc3ccco3)n2)c1,0,0.14749373,20534 -10286,Cc1ccc(-n2c(C)nn(-c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1,0,0.28101522,10893 -10297,Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1,0,0.44226155,4476 -10300,CSc1nc(NCc2ccco2)c2ccccc2n1,0,0.5004118,3146 -10307,Cc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,0,0.3423081,7811 -10313,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.33510348,8096 -10318,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccccc1[N+](=O)[O-],0,0.314739,9033 -10321,O=c1c(-c2ccnn2-c2ccc(F)cc2)cnc2n1CCS2,0,0.34746513,7583 -10332,CSc1ccccc1C(=O)Nc1cc(C)cc(C)c1,0,0.2945971,10073 -10335,S=C1CCSc2ccc(Cl)cc2N1,0,0.41121957,5362 -10348,Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1,0,0.4684402,3820 -10371,Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1Cl,0,0.4137512,5290 -10378,CN(C)c1ccnc(-n2cccc2/C=N/OCc2cccc(F)c2)c1C#N,0,0.5845879,1818 -10384,Cc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1,0,0.5573864,2206 -10393,Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(F)cc1)CS2,0,0.5288571,2651 -10396,c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1,0,0.36357182,6964 -10437,NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.46939948,3793 -10449,O=C(NCc1ccccc1)c1cnc(-c2ccccn2)nc1C(F)(F)F,0,0.34557366,7654 -10450,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccn2)nc1C(F)(F)F,0,0.36580837,6882 -10470,COc1cc(/C=C/C(C)=O)cc(OC)c1OC,0,0.7079595,709 -10487,Cc1ccn(C(=O)c2cc3cc(Cl)ccc3oc2=O)n1,0,0.38858148,6081 -10488,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1,0,0.14926687,20385 -10491,COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)c1,0,0.4529172,4177 -10501,CC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.23769483,13735 -10516,CCOC(=O)CC(=O)Nc1ccc(C)cc1,0,0.20392309,16282 -10520,C=CCn1cc(-c2ccccc2)cc(C#N)c1=O,0,0.38120803,6327 -10539,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC)cc12,0,0.3420611,7821 -10550,N/C(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,0,0.3986499,5748 -10559,COc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1,0,0.7599334,431 -10569,CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)O)c2ccccc2c1=O,0,0.124423124,21973 -10596,O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1,0,0.53800064,2509 -10622,Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1,0,0.68230945,898 -10638,CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,0,0.2603274,12151 -10644,COc1ccc(OC)c(NC(=O)CSc2ncccn2)c1,0,0.221353,14997 -10661,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccccc2)CC1,0,0.29233065,10201 -10689,COc1ccc2nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc(C)c2c1,0,0.4964581,3229 -10697,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.30268383,9629 -10724,CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1,0,0.45515567,4119 -10736,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.17848101,18218 -10742,CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.13691324,21228 -10743,c1ccc(-c2nc3ccccc3[nH]2)nc1,0,0.56005484,2153 -10756,Cc1nnc(C)n1/N=C/c1cccnc1,0,0.15916198,19715 -10810,CN(C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2,0,0.728985,599 -10816,O=P(O)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)F,0,0.3087761,9320 -10827,Cc1ccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)cc1C,0,0.31661198,8936 -10836,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21,0,0.39553404,5850 -10839,Cc1ncn(C23CC4CC(CC(C4)C2)C3)n1,0,0.2856386,10597 -10867,COCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.32764667,8412 -10872,O=c1cc(O)c(-c2ccccc2)c(Cl)[nH]1,0,0.5025491,3106 -10873,CCCNC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C,0,0.20557545,16154 -10887,COCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0,0.47310346,3716 -10904,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1,0,0.22078414,15035 -10945,CC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1C2=O,1,0.87456965,98 -10955,O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2,0,0.5657318,2064 -10981,c1ccc(-c2cn3c(n2)CCC3)cc1,0,0.30820397,9345 -10995,N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(F)cc1,0,0.36987948,6720 -11011,O=C(/C=C/c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.31782636,8872 -11013,Cc1cccc(C)c1NC(=O)C1NC(=O)CC1c1ccccc1,0,0.24805027,13001 -11033,CCc1cc(OCCN2C(=O)NC(C)(C)C2=O)ccc1Cl,0,0.34423497,7714 -11034,Cc1cc(Cl)cc(Br)c1OCCCN1C(=O)NC(C)(C)C1=O,0,0.308622,9323 -11074,CCn1c(=O)c(C(=O)NC(C)C)c(O)c2ccccc21,0,0.29307663,10158 -11089,N#C/C(=C\c1ccccc1Cl)C(=O)NC(=O)Oc1ccccc1,0,0.3659269,6877 -11090,CCOC(=O)n1c(=O)oc2ccccc21,0,0.17523278,18487 -11106,CCCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12,0,0.22696765,14571 -11128,Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.25384682,12618 -11134,Cc1cc2c(n1-c1ccc(Br)cc1)CC(C)(C)CC2=O,0,0.31523943,9007 -11135,O=C(COc1ccccc1)Nc1nonc1NC(=O)COc1ccccc1,0,0.2079575,15972 -11149,O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.23425783,13994 -11158,COc1ccccc1C(=O)Nc1nc(N)n(-c2ccccc2)n1,0,0.397988,5771 -11164,CCCn1c(Nc2ccc(Cl)cc2)nc2ccccc21,0,0.55284256,2274 -11172,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2OC)cc1,0,0.29520324,10039 -11181,CCOc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1,0,0.32201084,8672 -11184,CC1=C(C(=O)Nc2ccc(Br)cc2)C(c2ccco2)NC(=O)N1,0,0.36770013,6800 -11185,CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21,0,0.3872146,6128 -11224,CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O,0,0.39306197,5936 -11232,CC(C)(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1,0,0.69308823,817 -11240,CCc1ccc(N2C(=O)NC(=O)C(Cc3ccc(OC)cc3OC)C2=O)cc1,0,0.31453156,9045 -11266,c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.22664784,14596 -11267,CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1,0,0.48214713,3537 -11287,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)o1,0,0.6067595,1583 -11313,O=C(COc1ccc(Br)cc1)Nc1ccncc1,0,0.24879001,12946 -11323,CCCCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.34783947,7574 -11325,N/C(=N\OC(=O)c1ccco1)c1ccc(Br)cc1,0,0.20108172,16520 -11337,CCCC1NC(=O)NC(C)=C1C(=O)OCC,0,0.13081758,21615 -11375,CCOc1ccccc1NC(=S)NCc1ccco1,0,0.31328136,9101 -11407,CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.19131096,17254 -11409,CC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1,0,0.19121622,17262 -11433,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2O)n[nH]1,0,0.58399224,1826 -11437,Cc1cc(C)cc(N(C(C)C(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.2207522,15038 -11474,Cc1nnc(C)n1/N=C/c1ccccc1,0,0.21388175,15532 -11488,CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1,0,0.31632,8957 -11493,CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1,0,0.27696142,11116 -11513,CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O,0,0.36883974,6755 -11533,CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1,0,0.2776263,11076 -11548,CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12,0,0.4672224,3846 -11565,COc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3,0,0.70569384,730 -11575,CSC1=N/C(=C\c2ccc(C)cc2)C(=O)S1,0,0.44544104,4391 -11584,CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N,1,0.7993056,290 -11585,CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,0,0.28750739,10476 -11589,CCOC(=O)CN1NC2(CCCCC2)NC1=S,0,0.349086,7533 -11609,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.18621139,17627 -11624,CN(CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1,0,0.1120526,22582 -11628,CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC,0,0.3024613,9650 -11637,COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1,0,0.60774994,1573 -11652,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C,0,0.19760647,16791 -11665,COC(=O)Cn1c(SCc2ccccc2)nc2ccccc21,0,0.24611242,13141 -11676,CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.27692974,11118 -11679,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1,0,0.20928681,15890 -11687,CC(NC(=O)c1cc2c(s1)CCCC2)C(C)(C)C,0,0.2999474,9794 -11689,O=C(CC1Nc2ccccc2NC1=O)Nc1cc(Cl)cc(Cl)c1,1,0.4123891,5330 -11700,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(Cl)c3C)c2)CC1,0,0.24771401,13027 -11701,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(Cl)c3C)c2)CC1,0,0.24771401,13028 -11711,COc1ccccc1-n1c(C)cc(C=O)c1C,0,0.48979887,3362 -11726,CCOC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.25197276,12735 -11749,COc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1OC,0,0.1460228,20623 -11771,COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Cl,0,0.20005132,16607 -11774,CCOC(=O)c1cc(C)sc1NC(=O)CCC(=O)O,0,0.10190614,22996 -11780,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0,0.3869765,6135 -11786,Cc1cc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)no1,0,0.17324877,18624 -11791,Cc1ccc(N=C2N=C(N)c3ccccc32)cc1C,0,0.6211323,1432 -11792,O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1,0,0.30588788,9460 -11818,COc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.2348386,13946 -11832,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccccc1,0,0.09798667,23145 -11865,Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)cc1,0,0.4277444,4883 -11867,COc1ccccc1NC(=O)CC(NCCN(C)C)C(=O)O,0,0.15242828,20182 -11868,Cc1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.22696061,14572 -11869,CCCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1,0,0.20427103,16251 -11890,CCCc1nnc(N2C(=O)c3cccc4cccc(c34)C2=O)s1,0,0.5239609,2723 -11900,COCc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.22087662,15030 -11912,Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3Cl)cc(=O)n12,0,0.1978589,16776 -11922,Cc1occc1C(=O)NCCc1cccc(Cl)c1,0,0.31454527,9044 -11928,COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.38118666,6329 -11957,Cc1ccc(C(=O)n2cnnc2N)cc1,0,0.22717974,14552 -11963,CCC1(CC)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21,0,0.5370331,2533 -11967,COC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12,0,0.28680322,10521 -12021,Cc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.2355137,13890 -12043,Cc1ccccc1Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21,0,0.19246626,17161 -12053,COc1ccc(C2=NOC(C(=O)NCc3ccco3)C2)cc1,1,0.38205343,6296 -12058,COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC,0,0.6162625,1485 -12077,CCC(CC)NC(=O)c1ccccc1Oc1ccccc1,0,0.35144806,7429 -12082,O=C1/C(=C\Nc2ccccc2)CCN1c1ncccn1,0,0.46442574,3911 -12093,CC(C)CNC(=O)CCCc1ccccc1,0,0.27139074,11462 -12095,COc1ccc(C(=O)/C(=C/c2cccs2)c2nc3ccccc3o2)cc1,0,0.7920782,312 -12110,Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.31894463,8818 -12111,CCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,0,0.087784424,23424 -12125,O=C(Oc1cc(-c2ccccc2)no1)c1ccc(F)cc1,0,0.36589557,6878 -12130,COC(=O)c1nn(-c2ccccc2)ccc1=O,0,0.23306793,14097 -12185,Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21,0,0.40862042,5443 -12193,Cc1ccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.21064201,15775 -12195,Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,1,0.64168614,1232 -12220,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2C(C)C)cc1,0,0.20948042,15869 -12242,Cc1ccccc1NC(=O)COc1nsnc1N1CCOCC1,0,0.17794672,18268 -12257,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1,0,0.25789693,12312 -12263,CC1CCCC(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)C1C,0,0.18679887,17582 -12271,Cc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,0,0.20253117,16410 -12272,O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1Cl,0,0.18453123,17757 -12275,CCOc1ccc(N(CC)C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.24359523,13329 -12276,CC(C)Cn1c2ccccc2c2cc(C(=O)O)ccc21,0,0.29784876,9894 -12284,COC(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc(C(=O)OC)c1,0,0.116493404,22378 -12302,CCn1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1,0,0.13030894,21646 -12304,CC(C(=O)O)N1C(=O)c2ccccc2C1=O,0,0.08482777,23497 -12311,CCCNc1cc(C)oc(=O)c1C(=O)CCC,0,0.21771063,15246 -12314,CCCCN(CC)CCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cn(C)c2ccccc12,0,0.17004554,18869 -12323,CS(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1734832,18612 -12361,COc1ccc(C(=O)c2ccccc2Cl)cc1,0,0.43804413,4588 -12385,COc1ccc(C2=C(Sc3ccc(Br)cc3)c3ccc(OC)cc3S2=O)cc1,1,0.71155614,697 -12390,CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1,0,0.44971472,4273 -12395,CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,0,0.20383453,16288 -12399,CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1,0,0.27175543,11437 -12400,CCCC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.26707384,11726 -12427,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1Cl,0,0.21981665,15104 -12442,CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)o1,0,0.68810457,850 -12458,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.32444796,8549 -12459,CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1,0,0.21229653,15656 -12460,Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc([N+](=O)[O-])c1,0,0.6688945,1008 -12469,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1,0,0.52048147,2772 -12475,CC(=Nc1ccccc1C)C1=C(O)CSC1=O,0,0.3500501,7491 -12495,Cc1ccc(C2N(c3ccccc3)C(=S)N3CCCN23)cc1,0,0.3229688,8620 -12534,Cc1ccc(Cl)cc1NC(=O)CSC(N)=O,0,0.28000167,10959 -12601,C=CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1,0,0.37247452,6626 -12605,CCOc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1,0,0.43210793,4761 -12625,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.3539284,7333 -12643,COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.09685617,23183 -12644,Cc1ccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)cc1,0,0.5415306,2452 -12656,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.3675185,6806 -12661,Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.34689814,7608 -12729,CCC1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,0,0.40937388,5424 -12734,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.09639069,23200 -12737,Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C,0,0.5666406,2048 -12738,CN(C)/C=N/C(=S)Nc1ccc(F)cc1,0,0.44476902,4413 -12740,c1ccc2nc(N3CCOCC3)cnc2c1,0,0.14010234,21021 -12751,O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1,0,0.22766662,14500 -12827,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1,0,0.21833712,15207 -12832,Cc1oc(CC(C)C)cc1C(=O)Nc1cccc2ccccc12,0,0.59203017,1743 -12842,Cc1c(S(=O)(=O)N2CCOCC2)c(=O)n(C)c(=O)n1C,0,0.10637572,22815 -12843,CN(C)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.25577307,12472 -12894,COc1cc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc(OC)c1,0,0.22999148,14318 -12906,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1,0,0.21189761,15680 -12920,Cc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,0,0.3436321,7758 -12941,Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(C)c1,0,0.33293146,8191 -12946,CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(Cl)c1C#N,0,0.28894278,10393 -12956,Cc1ccc(C(C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1,0,0.5072742,3023 -12964,COc1ccc(Oc2ncc(CN3CCN(c4ccccc4)CC3)s2)cc1,0,0.35566205,7259 -12982,COCCNC(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.2544992,12565 -12986,CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.22901538,14385 -12991,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c(OC)c1,0,0.25249028,12703 -13012,COc1ccc(CNC(N)=O)cc1OC,0,0.2254083,14678 -13020,O=C1c2ccccc2COc2ccc(O)cc21,0,0.6948306,804 -13038,COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1,0,0.41317967,5304 -13046,CN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.17179333,18748 -13049,CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OC)cc1,0,0.2552888,12502 -13052,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21)NCc1ccco1,0,0.34160602,7842 -13055,CSc1nc2ccccc2s1,0,0.31823415,8852 -13069,CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1ccc(Cl)cc1,0,0.3654384,6896 -13089,COc1cc(-n2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc(OC)c1OC,0,0.42820352,4869 -13094,CC(C)Cn1cc(C(=O)NCCCOC(C)C)c2c3ccccc3n(C)c2c1=O,0,0.1969127,16830 -13098,Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.45032373,4259 -13120,O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16460308,19291 -13131,CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1,0,0.36986002,6721 -13135,CC(C)C(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O,0,0.33946523,7933 -13143,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.24006279,13553 -13153,COc1cc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc(OC)c1,0,0.20711061,16037 -13173,COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O,0,0.24889436,12938 -13183,COc1ccc(C2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1OC,0,0.29466423,10071 -13184,CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)cc1,0,0.18394706,17809 -13196,COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4251867,4956 -13199,C=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.22187153,14955 -13228,O=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0,0.20849645,15940 -13231,Cc1ccccc1CN1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C,0,0.54883647,2331 -13234,O=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl,0,0.24961708,12890 -13254,CN1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.26659593,11758 -13268,CCCCCCCc1nc2c(=O)n(C)c3ccccc3c2o1,0,0.35573643,7257 -13284,CCCc1nnc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)s1,0,0.12873714,21752 -13324,CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,0,0.28628802,10550 -13334,Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C,0,0.49630213,3233 -13340,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.1648589,19265 -13346,CCC(Cc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12541786,21927 -13367,CCOCCCN(Cc1ccco1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.55010796,2308 -13375,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1,0,0.48453084,3477 -13377,Cc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.27558902,11212 -13381,CCN(CC)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl,0,0.26799938,11669 -13382,O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,0,0.14209148,20897 -13383,COc1ccc(CCNS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.3137108,9086 -13390,CCc1cc2c(=O)n(-c3ccc(Br)cc3)cnc2s1,0,0.47481716,3666 -13408,CCN(CC)S(=O)(=O)c1cccc2cccnc12,0,0.36254117,7009 -13452,O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,0,0.23997433,13562 -13496,CCNC(=O)Cc1ccc(Br)cc1,0,0.43421638,4698 -13528,Cc1cnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.3297942,8320 -13538,Clc1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.47857428,3606 -13553,Cc1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1,0,0.5690485,2010 -13561,C/C(=N\NS(C)(=O)=O)c1ccccc1,0,0.4050011,5549 -13567,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1,0,0.57724184,1904 -13582,CCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1,0,0.35196486,7400 -13595,NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(F)cc2)CC1,0,0.2812695,10874 -13596,CCCCc1nnc(NC(=O)CCSc2ccccc2)s1,0,0.21502396,15437 -13631,CCC(=O)NCCCCCCNC(=O)CC,0,0.21841455,15201 -13637,CCOc1ccccc1NC(=O)Nc1c(C)n(-c2ccccc2)c(=O)n1C,0,0.31491503,9025 -13644,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1,0,0.48203233,3540 -13647,CC1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)C1,0,0.57773846,1898 -13648,O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2Cl)=NO1,0,0.46910292,3802 -13652,CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,0,0.22899374,14390 -13658,CCOCCCNC(=O)c1ccc(NC(C)=O)cc1,0,0.2276321,14503 -13671,CN(C)C(=O)NC(O)C(Cl)(Cl)Cl,0,0.32870802,8353 -13710,COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.2856311,10599 -13725,Cc1ccc(C(CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.17641403,18394 -13734,CC1CCN(C(=S)c2ccc(O)cc2)CC1,0,0.2803374,10935 -13759,Cc1ccc(NC2=Nc3ccccc3CC2)cc1,0,0.46662977,3859 -13764,C/C(Nc1ccccc1)=C(/C#N)C(N)=O,0,0.35133207,7437 -13785,COc1ccccc1CNC(=O)c1cnn2c(C(F)F)cc(C)nc12,0,0.35735524,7191 -13794,CCN(CC)C(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C,0,0.18485396,17725 -13812,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC,0,0.40475398,5558 -13813,CCN(CC)C(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.18813455,17482 -13831,Brc1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.38758522,6112 -13833,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1,0,0.16969885,18897 -13837,COc1ccc(Cl)cc1NC(=S)NCc1ccco1,0,0.3082945,9337 -13839,CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,0,0.16624913,19166 -13852,O=C(CSc1ccccc1)Nc1ccccc1C(=O)O,0,0.09519181,23236 -13860,CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2,0,0.13935047,21074 -13910,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12,0,0.3540863,7326 -13916,CNC(=O)C1CCC(=O)N1Cc1ccccc1Cl,0,0.15932058,19702 -13921,CCN(CC)c1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1,0,0.69745183,783 -13945,CCN(CC)CCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.1406119,20996 -13956,CCOCN(C(=O)Cn1c(COC)nc2ccccc21)c1c(C)cccc1CC,0,0.33753476,8004 -13960,Cc1cc(=O)n2nc(N3CCC(C(=O)NC(C)c4ccccc4)CC3)sc2n1,0,0.20992321,15829 -14004,CC(C)CCNC(=O)CC1Nc2c3ccccc3nc(=S)n2C1=O,0,0.20093206,16538 -14005,CCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O,0,0.40060195,5682 -14046,Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1,0,0.25645602,12420 -14064,C=CCN1C(=O)CSC1=Nc1ccc(O)cc1,0,0.46269864,3954 -14070,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.30257913,9637 -14076,CCOc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1Cl,0,0.43201166,4767 -14084,O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1,0,0.20967443,15843 -14099,CCc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.1890366,17419 -14101,CCCCN(CC)C(=O)Cc1ccccc1OC,0,0.18528213,17688 -14110,Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc(C)c1Cl,0,0.41533068,5253 -14111,C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1,0,0.28412697,10692 -14142,CC(C)OP(=O)(Nc1cccc2ccccc12)OC(C)C,0,0.1687295,18969 -14147,CC(=C/c1ccccc1)/C=N/NC(=O)c1cnccn1,0,0.69484884,803 -14159,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1,0,0.20236462,16423 -14160,CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1,0,0.13352253,21441 -14162,Cc1c(Cl)cccc1NC(=O)CCCN1C(=O)CCC1=O,0,0.22884789,14407 -14171,CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.312399,9144 -14188,O=C(CCSc1ccccc1)Nc1nccs1,0,0.2800799,10953 -14194,COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,0,0.7476942,498 -14197,CCN(C(C)=O)c1cccc2ccccc12,0,0.29961586,9812 -14233,COc1ccc(Br)cc1C(=O)Nc1cc(C)cc(C)c1,0,0.3938096,5908 -14241,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.15596427,19928 -14245,O=C(O)CCC(=O)Nc1ccc(F)cc1,0,0.11441504,22479 -14254,Oc1cccc(C=NCc2ccccc2)c1,0,0.26142502,12088 -14265,COc1ccccc1Oc1nnnn1-c1ccc(C(N)=O)cc1,0,0.4253078,4953 -14274,Cc1ccccc1NC(=O)N(C(C)C)C(C)C,0,0.20692743,16055 -14292,CC(NC(=O)CCOc1ccccc1)c1ccccc1,0,0.22463082,14726 -14306,CCCCOP(=O)(CN1CCOCC1)OCCCC,0,0.26409528,11923 -14319,Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1,0,0.19205585,17202 -14341,CCc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.3115553,9178 -14389,Cc1ccc(NC(=O)CCC(=O)NCCO)cc1,0,0.15599036,19925 -14400,COC(=O)c1cccc(NS(C)(=O)=O)c1C,0,0.19354977,17069 -14442,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.11351386,22519 -14450,CC(C)CN(CC(C)C)C(=O)Cc1coc2ccc3ccccc3c12,0,0.37522513,6527 -14451,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1,0,0.13758938,21189 -14477,COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.29983535,9799 -14494,CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC)cc1C,0,0.17567742,18464 -14527,Cc1sc(NC(=O)c2ccccc2)c(C(=O)NC(C)C)c1C,0,0.38669404,6143 -14546,CCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1,0,0.49992383,3153 -14553,Clc1ccc(-c2nc(Cc3ccccc3Cl)no2)cc1,0,0.28598186,10571 -14555,CCOC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,0,0.23079799,14261 -14557,CC(C)OC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.19694103,16828 -14558,CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O,0,0.27712578,11103 -14563,CSc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccc(Cl)cc1,0,0.31311113,9106 -14573,COc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OC)c1OC,0,0.66696644,1024 -14582,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)c(Cl)c1,0,0.17893206,18186 -14592,CC(C)(C)NC(=O)c1ccncc1,0,0.24834235,12981 -14598,CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,0,0.3339879,8148 -14623,COc1ccc(C(=O)Nc2nc(N3C(=O)c4ccccc4C3=O)n(-c3ccccc3)n2)cc1,0,0.35593894,7249 -14640,COc1cc(CNn2nnnc2N)ccc1OCC(=O)NC(C)(C)C,0,0.15560265,19956 -14649,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc(C)cc1,0,0.5207129,2767 -14678,Cc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1,0,0.16303764,19401 -14682,CC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21,0,0.6430113,1219 -14685,CCCC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.2368529,13801 -14695,Cc1ccc(C(C)C)c(OCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.37289125,6610 -14697,COC(=O)C1CCN(CC(N)=O)CC1,0,0.14636342,20600 -14708,Clc1ccc(C2N3CCCN23)c(Cl)c1,0,0.30215177,9665 -14712,CCOC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.17433178,18546 -14729,Cc1c(=O)n(OCc2cccc(F)c2)c2ccccc2[n+]1[O-],0,0.33044803,8282 -14764,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.23511423,13926 -14788,CN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1,0,0.23224328,14165 -14789,Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1,0,0.67357856,969 -14810,COc1ccc(N2CCN(C(=N)/C(C(C)=O)=C(\C)O)CC2)cc1,0,0.19439144,17009 -14834,Cc1c(NC(=O)c2cc(CC(C)C)on2)c(=O)n(-c2ccccc2)n1C,0,0.16893984,18957 -14839,CCCc1cc(C(=O)NCc2cccnc2)no1,0,0.16269705,19438 -14854,CC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1,0,0.114065215,22497 -14874,CCN(CC)CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O,0,0.2446651,13262 -14888,CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.18095668,18038 -14913,FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Cl)cn2)n1,0,0.45654693,4088 -14926,CCc1ccc(NC(=O)CCn2cccc2)cc1,0,0.16944939,18914 -14932,COc1cccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1OC,0,0.16279241,19427 -14954,CCOC(=O)c1c(NC(=O)CC)sc(C(=O)N2CCCCC2)c1C,0,0.17672862,18366 -14998,O=C1NCCCN1Cc1ccc(F)cc1,0,0.21302411,15602 -15000,CCC(C)NC(=O)c1csc2c1CCCCC2,0,0.16272366,19436 -15001,O=C(NCc1ccccc1)c1csc2c1CCCCC2,0,0.17933162,18163 -15005,Cc1ccc(NC(=O)Cn2cccc2)c(C)c1,0,0.05388177,23924 -15027,COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(F)cc2)cc1,0,0.19660373,16849 -15046,COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c2ccccc12,0,0.3599366,7095 -15070,COCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,0,0.15599641,19924 -15082,N#C/C(=C\c1ccccc1)C(=O)NC(=O)Oc1ccccc1,0,0.3854748,6172 -15084,CC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1,0,0.26965845,11569 -15085,CC(C)OC(=O)c1cccc(C(=O)Oc2ccccc2)n1,0,0.23994347,13563 -15114,CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cc(C)ccn1,0,0.5659579,2060 -15118,CC(c1ccccc1)N1C(=O)c2ccccc2C1O,0,0.36255953,7008 -15120,Cc1cccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)c1,0,0.19916476,16689 -15133,CCOc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1,0,0.22463953,14725 -15138,COc1ccc(Br)cc1CNC(=O)Nc1cccs1,0,0.20076533,16549 -15143,COc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc21,0,0.29271883,10174 -15162,CCOc1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1,1,0.2911209,10256 -15165,Cc1nnc(NC(=O)CSCc2ccccc2)s1,0,0.09777693,23151 -15194,Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1,0,0.19972467,16638 -15227,COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1,0,0.19233213,17172 -15233,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1,0,0.17112273,18793 -15251,Cc1ccc(N2C(=O)CSC2c2ccccn2)cc1Cl,0,0.36673722,6839 -15259,CCOc1ccc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,0,0.19660059,16850 -15287,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1Cl,0,0.2426058,13392 -15293,Cc1ccc(N=C(NOCc2ccc(Cl)cc2Cl)c2nonc2N)c(C)c1,0,0.51453906,2881 -15302,CCOC(=O)c1cc2n(c1/N=C/N(C)C)-c1ccccc1C2=O,0,0.38026613,6353 -15325,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1,0,0.18456684,17753 -15337,COCCNS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1,0,0.45481077,4128 -15354,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccccc2)CC1,0,0.19212997,17197 -15374,O=C(CCc1ccccc1)Nc1ccc(F)cc1F,0,0.25229287,12717 -15382,Cc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1,0,0.59851176,1665 -15383,CCCOc1ccc(C(=O)NCCO)cc1,0,0.22278742,14883 -15390,CC(=O)c1cc(F)c(N2CCN(C(=O)C(C)(C)C)CC2)cc1C,0,0.15934046,19698 -15413,Cc1ccc(NC(=O)CSCC#N)cc1,0,0.14815351,20471 -15431,O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1,0,0.3227788,8629 -15448,COc1ccc(C(=S)N2CCNCC2)cc1,0,0.2649157,11878 -15487,Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1,0,0.25000086,12864 -15495,Cc1cc(SCCOc2ccc(Br)cc2)nc(N)n1,0,0.41896108,5154 -15513,CC(C)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.22876252,14412 -15521,CCCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21,0,0.66495454,1037 -15535,O=C(Cc1ccccc1)NCCCc1ccccc1,0,0.27782458,11059 -15552,Cc1cccc(CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)c1,0,0.46101618,3999 -15570,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,0,0.20760301,16000 -15574,Cc1csc2ncc(C(=O)NCCc3ccccc3)c(=O)n12,0,0.2094149,15874 -15584,Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.109855644,22661 -15590,CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.33528394,8087 -15595,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C)c1C,0,0.2833017,10748 -15624,Cc1cc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.10310488,22948 -15631,COc1ccccc1OCC(=O)N1CC2(C)CC1CC(C)(C)C2,0,0.15075456,20305 -15636,COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1,0,0.24025293,13542 -15639,O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO,1,0.8485636,151 -15656,Cc1ccnc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c1,0,0.47475716,3667 -15671,CCOC(=O)N/N=C(\C)c1ccc(Br)cc1,0,0.4218709,5065 -15681,CCc1cccc(NC(=O)CSCc2cc(=O)[nH][nH]2)c1,0,0.08203275,23557 -15683,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.17708343,18330 -15685,CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O,0,0.2015247,16485 -15700,Cc1ccc2nc(N)sc2c1,0,0.36649683,6849 -15738,Cc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2C)cc1,0,0.3478845,7571 -15744,COCCNS(=O)(=O)c1ccc(F)c(OC)c1,0,0.33880302,7954 -15747,CCCCN(C)Cc1c(C)[nH]c2ccc(C)cc2c1=O,0,0.36025184,7085 -15753,NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.36330986,6977 -15770,CCN(CC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.26157337,12084 -15779,CCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C,0,0.21043488,15794 -15809,Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1,0,0.24197027,13437 -15823,CCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1,0,0.2251452,14690 -15871,CCOC(=O)N(CC)OC(=O)Nc1ccc(Cl)cc1,0,0.25339508,12643 -15873,CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1,0,0.5688823,2014 -15914,CC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.17655078,18383 -15920,COc1ccc2oc(C(F)(F)C(F)(F)F)cc(=O)c2c1,0,0.34012362,7911 -15928,Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1cccs1,0,0.1421322,20892 -15944,CCOc1cc(C=O)c(Br)cc1OC1CCCC1,0,0.5040698,3070 -15953,CCc1cc2c(SCC(=O)c3ccc(Cl)s3)ncnc2s1,0,0.44262782,4465 -15960,CC1CCCC(C)N1C(=O)Cc1ccccc1,0,0.30102673,9727 -15961,CCOC(=O)C1CCN(Cc2ccccc2C)CC1,0,0.21269377,15632 -15968,COc1ccc(NC(=S)NCc2ccco2)c(OC)c1,0,0.27571476,11202 -15970,COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)F)oc12,0,0.4902481,3347 -15996,O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1,0,0.25495222,12527 -16005,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1,0,0.1734116,18615 -16026,CCCNC(=O)NCc1ccc(N2CCCC2=O)cc1,0,0.21107481,15743 -16028,COc1cc(C)ccc1OCCCON1C(=O)CCC1=O,0,0.27006885,11543 -16036,CC1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C(C)C1,0,0.20346056,16318 -16063,O=C(NCCCn1ccnc1)c1ccc(Br)o1,0,0.11583127,22419 -16068,CN(Cc1ccccc1)C(=O)c1cc2ccccc2o1,0,0.3042427,9540 -16071,CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.17228098,18700 -16073,Cc1ccc(Nc2ccc(C(=O)O)cc2N)cc1,0,0.27417624,11286 -16074,CCCn1c(/N=C/c2ccccc2O)nc2ccccc21,0,0.5532253,2269 -16079,O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.23026386,14293 -16086,CC1=CC(C)C2(CO)COC(c3ccccc3O)C1C2C,0,0.5229217,2739 -16095,COC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,0,0.39964527,5711 -16102,CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,0,0.28224647,10812 -16128,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3CCCCC3C2=O)cc1C,0,0.33225998,8225 -16130,Cc1ccccc1NC(=O)NCCCN1CCCC1,0,0.15618837,19911 -16148,CCN=C1SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC,0,0.08826966,23414 -16150,CC1(C)CC(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.28665447,10529 -16170,Cn1nc(-c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c2ccccc2c1=O,0,0.5189763,2805 -16186,CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1,0,0.14835547,20459 -16195,CC(C)NC1=C(Cl)C(=O)c2ccccc2C1=O,1,0.72076756,642 -16221,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1,0,0.20488459,16208 -16243,O=c1cc(-c2ccccc2)nc2nc[nH]n12,0,0.32005614,8769 -16250,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2cccc(F)c2)CC1,0,0.24789843,13012 -16259,CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1,0,0.33823434,7972 -16264,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1,0,0.23467733,13958 -16288,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(Cl)c(Cl)cc1Cl,0,0.2972907,9932 -16293,Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2,0,0.31083843,9218 -16305,O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1,0,0.2723996,11401 -16316,COc1ccc(N=Cc2c(O)[nH]c3ccccc23)cc1,0,0.54756314,2342 -16322,CC(N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)C(=O)O,0,0.37527207,6526 -16335,CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.47684655,3634 -16348,Cc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1,0,0.7297275,592 -16349,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C)C2,0,0.2605576,12141 -16361,Cc1sc(NC(=O)CSC2=NCCS2)nc1-c1ccccc1,0,0.33451024,8130 -16379,CCC1CCCCN1Cc1ccc(OC)c(C)c1,0,0.25805077,12303 -16396,COC1CCCCC1Nc1cc(C)cc(C)c1,0,0.15696989,19854 -16397,NC(=O)NC(c1ccccc1)c1cccc2ccccc12,0,0.27633858,11153 -16405,CCCCNCCCOc1cccc(Cl)c1Cl,0,0.34131685,7857 -16408,COc1cc(C)c(CNc2cc(C)cc(C)c2)cc1C,0,0.75875926,434 -16423,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1,0,0.25743234,12348 -16424,CC1CC(C)CN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1,0,0.21031485,15806 -16438,Cc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1,0,0.45177603,4211 -16445,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2c(C)cccc2C)CC1,0,0.2548452,12537 -16450,Cc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1,0,0.524469,2714 -16461,NCC(CC(=O)O)C1CCCCC1,0,0.1201189,22211 -16479,CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1,0,0.1459965,20624 -16491,CC1=C(C(=O)OCCOC(C)C)C(c2cc3c(cc2Br)OCO3)CC(=O)N1,0,0.43539846,4672 -16502,CCOC(=O)N1CCN(c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)CC1,1,0.23888148,13645 -16508,CCCN(CCC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O,0,0.16523337,19244 -16515,O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ccccc2)CC1,0,0.31810084,8859 -16518,O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccc(Cl)c1,0,0.6957175,793 -16524,CN(C)c1ccc(C(=O)n2nnc3ccccc32)cc1,0,0.23507294,13930 -16528,CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O,0,0.22400904,14782 -16555,CCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.18339403,17848 -16580,CCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1,0,0.2804149,10928 -16585,CCc1ccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)cc1,0,0.130601,21628 -16592,CC(C)OCCCNC(=O)C1CCC(=O)N1C1CCCC1,0,0.14524826,20677 -16595,COc1ccc(CN2CC(C(=O)NCCc3ccc(C)cc3)CC2=O)cc1,0,0.26233724,12036 -16607,CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.35242888,7385 -16612,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)cc1,0,0.510236,2968 -16613,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1C,0,0.25560963,12483 -16621,CC(C)(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc12,0,0.36689365,6833 -16636,COc1ccc2c(c1)OC1=C(C(=O)CCC1)C2C1=C(O)CCCC1=O,0,0.7077722,714 -16642,Cc1ccc(C(=O)N2C3C=CC(C3)C2(C(F)(F)F)C(F)(F)F)cc1,0,0.25999436,12173 -16648,C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.25242743,12705 -16651,OCCSc1nc2ccccc2n1CCOc1ccccc1,0,0.3286895,8354 -16670,CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1,0,0.51290774,2913 -16688,Cc1noc(C(=O)Nc2cccnc2)c1Cl,0,0.23879914,13652 -16689,COc1ccc(NC(=O)c2onc(C)c2Cl)cc1OC,0,0.3490953,7532 -16703,Cc1c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c(=O)n(-c2ccccc2)n1C,0,0.3193661,8807 -16730,CCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1,0,0.2527582,12686 -16736,Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1C,0,0.20926471,15892 -16737,CCCCN(CCCC)CCNC(=O)CNC(=O)c1cccs1,0,0.12909962,21728 -16748,CCOC(=O)c1cccnc1SCC(=O)N(CC)c1cccc(C)c1,0,0.14759582,20524 -16781,CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.25768152,12322 -16788,CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0,0.32398733,8569 -16791,Cc1ccc(C)c(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.15912884,19716 -16795,C=CCNC(=S)NNC(=O)C(CCC(C)C)CC(C)O,0,0.23398355,14020 -16800,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.21181946,15687 -16813,COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1OC,0,0.053176165,23930 -16815,Cc1ccc(Cn2ccc(NC(=O)c3cc(C)on3)n2)cc1,0,0.31005004,9247 -16820,COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1OC,0,0.44256032,4468 -16832,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1,0,0.31959167,8792 -16845,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1,0,0.1269789,21840 -16849,CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.26695117,11735 -16850,CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O,0,0.26695117,11736 -16852,CCCCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(OC)cc1,0,0.2050103,16197 -16875,CCOC(=O)CSc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-],0,0.2894528,10356 -16892,Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCc3ccccc3-4)n2)cc1,0,0.5818712,1853 -16901,O=C(O)CC(=O)Nc1cc(Cl)ccc1O,0,0.16571888,19208 -16920,CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.29007334,10317 -16928,CCc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.07748297,23655 -16945,CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0,0.38573542,6165 -16985,CCn1cc(C=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.372449,6628 -16996,CCOC(=O)CC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.21228382,15660 -17047,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.19984262,16625 -17051,COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,0,0.30324042,9593 -17060,CCOC(=O)C(=CNc1cc(C)nn1-c1ccccc1)C(=O)OCC,0,0.28912392,10377 -17065,c1ccc2c(CNC3CCCCC3)c[nH]c2c1,0,0.25383848,12620 -17081,C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)cc2)c2ccccc21,0,0.5040505,3071 -17087,CCN(c1cccc(C)c1)S(=O)(=O)c1cnc[nH]1,0,0.17981505,18123 -17109,Cc1cc2ccccc2c(=O)n1CC(=O)NCc1ccco1,0,0.3496792,7508 -17118,COc1ccc(OC)c(C2=NOC(C(=O)Nc3ccccc3SC)C2)c1,0,0.61047333,1551 -17135,Cc1ccc(Cn2cccc2C2=NC(C)CO2)cc1,0,0.32802463,8394 -17151,Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.55364263,2267 -17169,CCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.21074939,15771 -17193,CCN(CC)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1,0,0.39885855,5741 -17208,CCC(C)NC(=O)Cc1cn(C)c2ccccc12,0,0.1538734,20073 -17254,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1,0,0.24633265,13123 -17259,O=C(NCc1ccccc1Cl)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.11932763,22238 -17269,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1,0,0.29341957,10140 -17272,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.39811572,5768 -17273,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3ccco3)cc2)cc1,0,0.28869691,10407 -17289,Cc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1C,0,0.22041813,15065 -17305,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1,0,0.47984967,3576 -17328,CCOCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.17256169,18678 -17334,CCOc1ccc(NC(=O)NCC2CCN(c3ccc(OC)cc3)C2)cc1,0,0.2883423,10428 -17340,Cc1ccc(C)c(NC2=C(Cl)C(=O)OC2OC(=O)c2ccco2)c1,0,0.51425195,2886 -17375,CCOC(=O)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,0,0.21599704,15369 -17378,O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1,0,0.1887962,17434 -17388,Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1,0,0.14336877,20814 -17395,Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1C,0,0.18870854,17443 -17398,CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C,0,0.2862689,10551 -17402,CCOC(=O)c1ccccc1Oc1c(F)c(F)nc(NCCO)c1F,0,0.20470962,16224 -17403,CP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1,0,0.36932877,6733 -17426,CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)c2cccnc12,0,0.62124145,1431 -17472,CC(=O)N1CCC(N(C(=O)Nc2c(F)cccc2F)C(C)C)CC1,0,0.18143207,18005 -17501,CCNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.1346496,21382 -17516,Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.26392436,11934 -17520,Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1,0,0.59031934,1759 -17528,Cc1ccc2ncnc(Nc3ccc(C)c(C)c3)c2c1,0,0.7394243,540 -17595,CCCCN1CC(C(=O)NCc2ccc(C)cc2)CC1=O,0,0.16067599,19582 -17621,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccccc2)o1,0,0.19788271,16773 -17629,COC(CNC(=O)C1CC(=O)N(CCc2ccccc2)C1)OC,0,0.11252592,22554 -17650,Cc1oc(-c2cccc(Cl)c2)nc1CSCC(=O)O,0,0.07655759,23675 -17655,CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.12651274,21864 -17661,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1-c1ccc(OC(F)(F)F)cc1,0,0.23822913,13701 -17669,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCOC)c21,0,0.09504504,23238 -17678,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.23714069,13771 -17680,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CCCc4ccccc43)c(C)c2c1,0,0.3424211,7806 -17684,O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1,0,0.31290236,9118 -17690,CC(C)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O,0,0.22452022,14737 -17694,CCCCN(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.14863548,20437 -17696,CCN(CC)CCCn1c(=S)[nH]c2ncccc2c1=O,0,0.27086493,11496 -17718,Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)cc1,0,0.28404817,10699 -17739,N/C(=N\OS(=O)(=O)c1ccccc1)c1ccncc1,0,0.23618981,13846 -17747,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(CC)CC3)ccc2c1=O,0,0.19054464,17318 -17783,CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C,0,0.442493,4471 -17788,CCOc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2cc1OCC,0,0.36998808,6715 -17835,CCc1ccc(NC(=O)CSc2nnc(CC)c(CC)n2)cc1,0,0.2232006,14854 -17875,O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccco1,0,0.10430949,22908 -17880,CC(=O)c1cnc2cc(C)nn2c1C,0,0.1622087,19479 -17899,Cc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)n1,0,0.19106999,17277 -17921,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.2427926,13384 -17936,CN(C)c1ccc(C(=O)OCc2ccccc2)cc1,0,0.24441054,13273 -17941,COCCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2,0,0.28867063,10410 -17966,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1,0,0.33227804,8223 -17978,CCc1cccc(OCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.2516823,12753 -17986,C=CCNC(=S)NNC(=O)c1ccc(OC(C)C)cc1,0,0.4796004,3582 -17990,CCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.2380198,13715 -17999,CSc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F,0,0.4263114,4914 -18023,Cc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1,0,0.22556697,14667 -18046,CC(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(C)C)c(O)c2)cc1O,0,0.25264466,12694 -18066,Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)c(C)c1,0,0.4767777,3636 -18067,COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,0,0.3181802,8853 -18068,Cc1c(NS(=O)(=O)c2ccc3c(c2)OCCO3)cccc1-c1nc2cccnc2s1,0,0.76259327,422 -18085,CNC(=O)N1CCN(C(=O)NC)CC1,0,0.24037687,13534 -18159,CC(C)CC(=O)N/C(N)=N/c1nc2ccccc2s1,0,0.40421066,5575 -18170,CCNS(=O)(=O)c1ccc(Br)c(OC)c1,0,0.25356865,12634 -18171,CC1CN(S(=O)(=O)N(C)C)CCN1S(=O)(=O)N(C)C,0,0.2273786,14533 -18189,C/C(=N\NC(=O)C1COc2ccccc2O1)c1cccs1,0,0.3147243,9034 -18192,CC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.19258212,17148 -18200,CC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1,0,0.32068655,8740 -18248,O=S(=O)(NCCn1ccc2ccccc21)c1ccccc1,0,0.29855174,9859 -18261,CSc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)ccc1C,0,0.2956313,10019 -18267,CC(C)(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.5283238,2658 -18272,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1,0,0.4033762,5593 -18296,COc1ccccc1Nc1nc(=O)[nH]nc1C,0,0.4368375,4617 -18297,Fc1ccc(N2CCN(c3ncnc4nc[nH]c34)CC2)cc1,0,0.23419248,13999 -18329,O=C(Nc1nccs1)C1CC(=O)N(c2ccccc2Cl)C1,0,0.24791375,13011 -18333,CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1,0,0.2801861,10945 -18345,CC1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1,0,0.27660096,11137 -18364,COc1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1,0,0.36559212,6889 -18378,CCCCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.26288897,12005 -18379,COc1cccc2c(=O)n(CC(=O)Nc3ccccc3F)ccc12,0,0.35063046,7458 -18386,Oc1ccc(CNc2ccccc2O)cc1,1,0.3650312,6912 -18419,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.36851093,6771 -18433,CCN(CC)c1nc2c(s1)C(=O)CC(C)(C)C2,0,0.13652472,21251 -18437,NC(=S)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1,0,0.7563284,452 -18441,Cc1nc(NNC(=O)c2ccccc2)cc(-c2ccccc2)n1,0,0.59740925,1675 -18453,Cc1ccc(-c2noc(CSc3ccccc3)n2)cc1,0,0.13833688,21144 -18480,NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.64449114,1203 -18491,CCc1cccc(C)c1NC(=O)CSc1ncn[nH]1,0,0.1598843,19661 -18499,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.5652372,2074 -18500,O=C(c1cccs1)N1CCN(c2ncccn2)CC1,0,0.33483154,8111 -18518,CCCCSc1nc(C)[nH]c1[N+](=O)[O-],0,0.32393512,8575 -18526,Cc1cccc(OCCCC(=O)NC(C)C)c1,0,0.23745592,13748 -18541,N/C(=N\OC(=O)Oc1ccccc1)c1ccc(Cl)cc1,0,0.3831166,6257 -18551,CC1CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.21346097,15573 -18553,COc1cccc(NC(=O)c2cnsn2)c1,0,0.23482743,13948 -18580,COc1ccc(OC(=O)Nc2ccccc2)cc1,0,0.24657373,13102 -18583,COC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccccc1,0,0.16982003,18886 -18598,CCOc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.24922445,12913 -18599,CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccs1,0,0.33955136,7928 -18607,CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.31853712,8838 -18614,CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.17963007,18137 -18631,O=C1CC(SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1,0,0.2714438,11458 -18634,Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)oc2cc1C,0,0.45789605,4062 -18636,Clc1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.41107666,5365 -18657,Cc1ccc(OCC(=O)NC2CCCC2)c(C)c1,0,0.16434467,19313 -18679,COCCCNC(=O)Cc1ccccc1OC,0,0.23435327,13987 -18685,Cc1ccc(NCc2cccnc2)cc1,0,0.22921908,14371 -18691,Cc1cc(C=O)c(C)n1C1CCCCC1,0,0.34311795,7779 -18693,CCC(C)NC(=O)c1cc(Cl)ccc1OC,0,0.23563972,13883 -18702,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1C,0,0.33038163,8290 -18725,CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2)c1C,0,0.4332975,4725 -18766,CCC(CC)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.23221979,14166 -18808,O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)O,0,0.19133814,17253 -18823,CCS(=O)(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC,0,0.1002243,23075 -18824,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,0,0.12870596,21756 -18835,COc1cc(C(=S)N2CCCC2)cc(OC)c1O,0,0.27830347,11032 -18844,COc1ccc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)cc1,0,0.38180104,6307 -18860,O=C(c1ccc(Br)s1)N1CCCC1,0,0.2511141,12788 -18863,Cc1nn(C)cc1CNC(=O)c1cccc(Cl)c1,0,0.15346482,20102 -18875,O=C(NCC1CCCO1)C1CC(c2ccccc2Cl)=NO1,0,0.2521788,12722 -18876,COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12,0,0.72936946,595 -18880,COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl,0,0.33361778,8162 -18886,CCOC(=O)C(C)On1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cc21,0,0.43544954,4670 -18898,CC(NC(=O)c1ccc(Cl)s1)C1CCCO1,0,0.25006813,12856 -18900,O=C(NCCCN1CCOCC1)c1ccc(Cl)s1,0,0.22885284,14405 -18901,O=C(Nc1cc(F)ccc1F)C1CCCO1,0,0.26006302,12170 -18902,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccon1,0,0.43413293,4700 -18910,O=C(c1c(F)cccc1F)N1CCN(c2ncccn2)CC1,0,0.23482223,13949 -18913,O=C(COc1ccccc1Br)N1CCN(c2ccccc2)CC1,0,0.18560071,17667 -18915,Cc1cc(C(=O)NCc2ccco2)no1,0,0.16966966,18900 -18950,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)N/N=C(\N)COc1cccc(C(F)(F)F)c1,0,0.60494,1603 -18955,CNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.4023818,5627 -18967,O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1,0,0.52767175,2664 -18969,O=C(Nc1ncc(Cl)cn1)c1cccs1,0,0.28178105,10845 -19017,N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccccc1,0,0.6420391,1226 -19023,CC1=NN(S(=O)(=O)c2ccc(F)cc2)C(=O)c2ccccc2O1,0,0.664172,1042 -19043,CC(C)CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O,0,0.2860336,10568 -19049,CCOC(=O)c1c(C)nc2c(C)cccn12,0,0.3041098,9549 -19051,CC(=O)c1cnc(Nc2ccccc2)s1,0,0.28823188,10430 -19057,CO/N=C/NC(=O)NOCc1ccc(Cl)cc1Cl,0,0.32551223,8509 -19062,CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C(/N)N1CCN(c2ccc(OC)cc2)CC1,0,0.26568842,11824 -19092,COc1ccc(NC(=O)C(C)Sc2ccccc2)cc1,0,0.26905993,11604 -19109,Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1,0,0.46936283,3794 -19120,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1,1,0.4295681,4830 -19129,CCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O,0,0.53440136,2563 -19134,Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1,0,0.5038677,3075 -19139,CCCCNC(=O)Nc1cc(C(=O)OC)ccc1Cl,0,0.19561033,16919 -19160,CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.14372912,20797 -19162,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1,0,0.33665183,8037 -19166,CCCSc1nsc(SCCC)c1C#N,0,0.34123254,7862 -19184,CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,0,0.30662072,9416 -19204,Cc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.17891277,18188 -19210,Cc1ccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)cc1,0,0.63951725,1253 -19213,COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccccc1,0,0.17876732,18201 -19215,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C,0,0.17898785,18182 -19224,COc1ccc(C2N(S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34056154,7893 -19243,COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.38742283,6116 -19260,O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15141636,20257 -19271,N#Cc1nc(-c2ccccc2)oc1NCc1ccco1,0,0.43576926,4649 -19286,COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,0,0.38238475,6285 -19291,CC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1,0,0.39854413,5753 -19298,CCOC(=O)c1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,0,0.18127945,18015 -19300,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.4518877,4206 -19334,O=C(NCCCN1CCCC1=O)Nc1ccc(F)c(Cl)c1,0,0.1901563,17344 -19357,CCc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1,0,0.6713478,993 -19360,CN1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.14547311,20661 -19395,CCCC(=O)NC(C)c1nc2ccccc2[nH]1,0,0.24903694,12926 -19415,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCC1,0,0.23710234,13774 -19421,CC1(C(=O)O)COC(c2ccc([N+](=O)[O-])cc2)OC1,0,0.25693038,12385 -19422,O=C1CCCN1c1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1,0,0.3719869,6641 -19439,COc1ccc(CC(=O)N2CCN(C)CC2)cc1,0,0.21616447,15354 -19451,COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3OC)c2c1,0,0.6433061,1214 -19452,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)cc1,0,0.39599127,5836 -19455,CC(=O)c1c(C)[nH]c2ccccc2c1=O,0,0.3245892,8542 -19463,O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O,0,0.3432488,7773 -19476,N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1,0,0.23343578,14070 -19479,COCCSc1ccccc1C(=O)N1CCOCC1,0,0.13227433,21522 -19506,CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,0,0.17852752,18215 -19524,COC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.26049832,12143 -19525,COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.36316317,6983 -19538,CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1,0,0.5342745,2567 -19552,CC1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.25713623,12366 -19586,CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.31367418,9087 -19601,CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1,0,0.26566002,11828 -19609,Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C,0,0.52734613,2670 -19619,Cc1ccc(-n2nnnc2SCc2ccccn2)cc1C,0,0.3050103,9508 -19640,O=C(NCCc1ccccc1)c1cccs1,0,0.250304,12836 -19645,O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccc(Cl)c(Cl)c1,0,0.46151614,3984 -19661,Oc1ccccc1CNc1ncc(Br)cc1Br,0,0.40424907,5573 -19669,CCn1c(O)c(N=NC2=NC(=O)CS2)c2cc(C)ccc21,0,0.17814487,18252 -19688,O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O,0,0.16090669,19567 -19694,Cc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.6010058,1645 -19719,Clc1ccc(/C=N/c2c(-c3ccc(Cl)cc3)nc3n2CCS3)cc1,0,0.5815183,1856 -19725,CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2)C1(C)C,0,0.34457678,7702 -19731,CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.38200596,6299 -19733,COc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1,0,0.85524935,136 -19738,COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C,0,0.6787544,920 -19740,CC1CC(=O)c2cnc(N)nc2C1,0,0.24237745,13407 -19773,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1,0,0.26086044,12127 -19793,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1,0,0.12844801,21766 -19834,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N,0,0.48348695,3501 -19837,COC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1,0,0.12520292,21942 -19845,COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(OC)c(OC)c2)c1,0,0.3063884,9431 -19846,COC(=O)C(NC(=O)c1ccc(Cl)cc1)(Nc1nc(C)cs1)C(F)(F)F,0,0.2752592,11233 -19853,CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.08338089,23531 -19862,Oc1ccccc1CNc1ccc(Br)cn1,0,0.40662295,5511 -19869,CCC1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,0,0.41267228,5323 -19881,NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1,0,0.34771904,7578 -19888,O=C(O)CCCCCNC(=O)c1ccccc1Br,0,0.14498788,20696 -19918,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C(C)N1CCC(C)CC1,0,0.2823351,10807 -19926,CCCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.28150356,10862 -19947,CC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)O,0,0.16407149,19331 -19976,COC(=O)c1cc(Br)c(=O)n(-c2cccc(F)c2)c1,0,0.3438128,7742 -19983,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C)CC1,0,0.32172862,8688 -20014,O=c1oc2ccccc2c(Nc2ccc(O)cc2)c1[N+](=O)[O-],0,0.6542711,1116 -20017,O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.41107315,5366 -20024,CCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.23125009,14233 -20029,CCOC(=O)C1(C)/C(=N/Nc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1,0,0.3357591,8066 -20046,CC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.4576729,4071 -20047,CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.34640396,7629 -20070,O=C1NC2(CCCCC2)C(=O)N1c1ccccc1,0,0.26194876,12066 -20077,CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccccc12,0,0.5511697,2294 -20079,CN(C)CC(=O)c1c[nH]c2ccccc12,0,0.27655706,11139 -20093,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO,0,0.14005849,21025 -20098,Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCOC(C)C)nc12,0,0.6110348,1546 -20107,CCN(CC)c1ccc(SS(=O)(=O)O)cc1,0,0.35118368,7442 -20127,CC(O)CNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.3756496,6513 -20134,CC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)O,0,0.16369209,19358 -20159,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(Nc3cccc(F)c3)n2)cc1,0,0.7291655,597 -20160,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1OC,0,0.08062362,23590 -20184,Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2C1C1(C3)C(=O)NC(=O)N(C)C1=O,0,0.4243225,4977 -20208,CCOP(=O)(CN(CC)CCNP(=O)(OCC)OCC)OCC,0,0.27762583,11077 -20212,COCc1cc(=O)n2[nH]c(C(F)(F)F)nc2n1,0,0.19423653,17022 -20217,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1,0,0.24319921,13356 -20225,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1ccccc1,0,0.2218591,14958 -20226,CCCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2,0,0.24136934,13478 -20242,COc1ccc(/C=N/n2c(=S)n(C)c3ccccc32)cc1OC,0,0.47467723,3668 -20256,O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)n1nnc2ccccc21,0,0.42801908,4876 -20266,CC(C)OC(=O)C(CC(=O)O)N1CCOCC1,0,0.11110708,22610 -20268,CCCCOC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,0,0.15187086,20222 -20283,COC(=O)[C@@H](NC(=O)NCc1ccc(F)cc1)C(C)C,0,0.08675957,23448 -20290,CC(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1,0,0.0582161,23894 -20297,Cc1cc2c(c(=O)n1Cc1ccco1)C(c1ccccc1)C(C#N)=C(N)O2,0,0.55904305,2174 -20327,Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccccc6Cl)[C@H]54)[C@@H]3C2=O)cc1,0,0.409125,5430 -20331,COC(=O)[C@H](CCSC)NC(=O)NCCc1ccccc1F,0,0.13132876,21578 -20358,COCCCNC(=O)c1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12,1,0.9034944,57 -20365,Cc1nc(Oc2ccc(Cl)cc2)c2oc3ccccc3c2n1,0,0.57786244,1895 -20375,COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1,0,0.6557195,1106 -20376,Cc1cc(SCC#N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.54749894,2345 -20404,CCSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(CC)OC3,0,0.25566673,12479 -20427,O=C(CNC(=O)c1cccc(Br)c1)NCCc1nc2ccccc2[nH]1,0,0.2602255,12158 -20438,CCCCn1c(O)c(C(CC)=NCc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O,0,0.3461043,7636 -20440,C=CCNC(=S)N1CCN(CCN=CC2=C(O)CC(c3ccco3)CC2=O)CC1,0,0.047286108,23948 -20444,Cn1c2ccc(F)cc2c2ncn(CCCN(CCO)CCO)c(=O)c21,0,0.37279785,6615 -20454,CCCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)c1,0,0.24250385,13397 -20457,C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21,0,0.4065717,5512 -20458,CCOC(=O)C1(C(=O)O)NC(=O)CC1c1ccccc1,0,0.17519411,18492 -20466,COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O,0,0.8397725,171 -20474,O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.22258247,14898 -20480,CCc1nnc(NC(=O)CCC(=O)NCc2ccccc2OC)s1,0,0.114902765,22457 -20485,COc1ccc(-c2noc(-c3ccccc3C(=O)N3CCOCC3)n2)cc1,0,0.117944375,22306 -20490,CC(=O)Nc1ccccc1OCC1CC(c2ccccc2)=NO1,0,0.35840818,7146 -20502,Cc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1,0,0.3531791,7359 -20514,Clc1ccc(-c2noc(CCCc3ccccc3)n2)cc1,0,0.14967231,20359 -20517,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C)cc1,0,0.24753416,13035 -20527,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1,0,0.2858731,10578 -20531,CC1=C(C#N)C(Nc2cc(C)ccn2)(C(F)(F)F)C(=O)N1,0,0.37445313,6550 -20534,CC(C(=O)c1c[nH]c2ccccc12)N1CCSCC1,0,0.3311977,8266 -20543,CC(Sc1nc(-c2ccccc2)nc2c1COC(C)(C)C2)C(=O)N1CCOCC1,0,0.158044,19787 -20545,COc1ccc(N2C(=O)CCC2(C#N)c2ccc(OC)cc2)cc1,0,0.3602789,7083 -20546,COc1ccc(C(C#N)Nc2ccccc2C)cc1,0,0.35539925,7269 -20551,Cc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)CN2CCOCC2)s1,0,0.14435223,20740 -20555,COc1ccc2c(c1)c1ncn(CCN3CCNCC3)c(=O)c1n2C,0,0.48245692,3525 -20558,COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.17121272,18787 -20572,CCCCn1c(=NC(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.97473294,3 -20604,O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O,0,0.22571063,14659 -20605,Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,0,0.4662323,3867 -20611,CCCOc1ccc(/C=N/O)cc1,0,0.4718532,3745 -20632,O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)N=Cc2ccccc2O)cc1,0,0.7273752,608 -20658,COc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O,0,0.64314044,1218 -20685,Cc1c(NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C,0,0.28454623,10659 -20687,CCCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.21527095,15419 -20696,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(C)c(C)c2)S1,0,0.28818122,10434 -20715,CCOC(=O)c1c(NC(=O)c2c(N)n(CCCOC)c3nc4ccccc4nc23)sc2c1CCCC2,0,0.8785635,95 -20727,Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(O)cc2)no1,0,0.17992319,18116 -20743,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4)ccc3n2C)CC1,0,0.28953087,10351 -20778,O=C1CC(NNC(=O)c2ccccc2)C(=O)N1,0,0.26060146,12139 -20782,CC(=NCc1ccco1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.27967986,10978 -20784,CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1,0,0.40292424,5607 -20789,CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21,0,0.7767665,369 -20795,CCOC(=O)Cc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1,0,0.21366702,15553 -20796,Cc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1,0,0.82491195,219 -20802,CC1=CC(C)(C)N(C)C(=O)N1c1ccc(Cl)cc1,0,0.33227652,8224 -20810,CC(=NCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.28856587,10415 -20825,Cc1cc(C)nc(Sc2ncnc3c2oc2ccccc23)n1,0,0.60953486,1559 -20828,CCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1,0,0.6116523,1536 -20854,FC(F)(F)C1=CC(c2ccccc2)=NCCN1,0,0.31723,8912 -20856,CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1,0,0.28289542,10776 -20862,Cc1ccccc1N1C(=O)c2ccccc2N2C(=O)c3ccccc3C12,0,0.75048894,486 -20864,CC(=O)N(C(C)=O)C1=C(C#N)C2(CCCCC2)Cc2ccccc21,0,0.26109952,12108 -20874,CC(C)OCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0,0.40884364,5438 -20879,Cc1ccc(Cn2c(S(=O)(=O)O)nc3ccccc32)cc1,0,0.3997967,5707 -20895,COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-],0,0.32119212,8708 -20917,CCOC(=O)c1[nH]c2ccccc2c1CCCN1C(=O)c2ccccc2C1=O,0,0.2844481,10667 -20927,C=CCNc1sc(C(=O)c2ccc(C)cc2)c(N)c1C#N,0,0.67302775,978 -20928,COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.5151788,2869 -20937,S=C(NN=C1CCCCCC1)Nc1ccc(Cl)cc1,0,0.5451287,2392 -20956,CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O,0,0.46053457,4007 -20981,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1,0,0.32854947,8367 -20984,COc1ccc(CC(=O)NC(C)(C)CC(C)=O)cc1OC,0,0.18174879,17986 -20986,COc1cc(=O)n2c(n1)SCCC2,0,0.20285957,16373 -21029,N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N,0,0.6578305,1090 -21040,COc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1,0,0.77247506,384 -21049,Cc1ccc2c(c1)C=CC(C)N2C(=O)c1ccccc1,0,0.44095254,4501 -21053,Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1,0,0.6150426,1500 -21067,CN(C)C(=O)CCN1CCOCC1,0,0.28206864,10826 -21080,COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.17303133,18644 -21087,O=c1[nH]c(=O)n(-c2ccccc2Cl)c(O)c1C=NCCN1CCCCC1,0,0.18341747,17846 -21095,CCC1(CC)C(=O)N(C)C(=O)NC1=Nc1ccc(OC)cc1,0,0.3680621,6791 -21101,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)NC(C)C,0,0.23952429,13586 -21102,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)NC1CCCCC1,0,0.3206934,8738 -21103,CCCCNC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12,0,0.25413507,12588 -21111,CCc1nc(N[C@H](C(=O)O)C(C)CC)c2oc3ccccc3c2n1,0,0.53739893,2523 -21117,CC(=O)C1=C(O)C(=O)N(c2cccnc2)C1c1ccc(Cl)cc1,0,0.23537387,13902 -21129,CCCCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,0,0.26285756,12009 -21143,CCOc1ccc(N=Cc2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1,0,0.72913307,598 -21154,CCN(CC)CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2,0,0.4448892,4410 -21164,CCCc1nc2oc3c(OCC)ncnc3c2c2c1COC(C)(C)C2,0,0.49113417,3323 -21168,Cc1ccc(-c2nn(CC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1,0,0.306319,9436 -21206,CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2)o1,1,0.16458441,19295 -21207,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.289718,10341 -21212,O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12,1,0.92668176,42 -21226,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1,0,0.3723912,6631 -21239,Cc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1,0,0.55196035,2285 -21247,CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1N,0,0.112477876,22558 -21254,O=C1Nc2ccccc2C12NCCc1c2[nH]c2ccccc12,0,0.7655459,414 -21257,COc1ccc(CCN2C(=NC(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1,0,0.21291852,15611 -21277,Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1,0,0.7675597,403 -21285,CCCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2,0,0.55246586,2278 -21321,CN(C)CCCNC(=O)/C(=N\O)c1ccccc1,0,0.20709494,16043 -21329,Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccccn1)nn3CC(C)C,0,0.82766765,210 -21377,Cc1cc(C)cc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)c1,0,0.5735576,1952 -21384,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.3318383,8240 -21416,OCc1nnc2c3ccccc3c(-c3ccccc3)nn12,0,0.37650573,6477 -21425,CCOC(=O)CCP(=O)(O)C(O)(c1ccccc1)c1ccccc1,0,0.2528412,12679 -21439,O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21,0,0.6288903,1359 -21446,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.21742351,15269 -21475,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccccc1OC,0,0.28949383,10353 -21489,COC(=O)c1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1,0,0.5668183,2045 -21530,C[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O,0,0.34291014,7786 -21563,Cc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1,0,0.75172824,474 -21571,CCOC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N,0,0.3352006,8090 -21583,Cc1cc(C)n(CC(=O)N/N=C/c2ccc(C)o2)n1,0,0.31751576,8890 -21607,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccccc2)no1,0,0.10718422,22790 -21609,O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.5148324,2875 -21613,CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1,0,0.38066474,6339 -21618,Cc1cc(=O)n(CC2CC(c3ccc(Cl)cc3)=NO2)c2ccccc12,0,0.65326995,1129 -21621,CCCCn1c(O)c(C(CC)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.17966112,18133 -21627,CC(/C=C\c1cccnc1)=C/C(=O)O,0,0.47465122,3671 -21640,Cc1ccc2nc(SCC(=O)c3ccc4c(c3)OCO4)[nH]c2c1,0,0.38069314,6338 -21644,CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.3366861,8036 -21656,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21,0,0.72803473,603 -21685,Clc1ccc2nc(CSc3nncn3-c3ccccc3)cn2c1,0,0.3239286,8577 -21695,CCCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1,0,0.27039948,11516 -21771,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C#N)n1,0,0.21688966,15303 -21773,Cc1cc(C(=O)O)ccc1N/C=C1\CCCC(C)C1=O,0,0.33365312,8158 -21779,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21,0,0.6035923,1616 -21785,Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2,0,0.24883455,12941 -21804,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3,0,0.36877403,6757 -21820,CCCCCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21,0,0.8464838,155 -21821,CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12,0,0.94853526,21 -21828,Cc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1,0,0.2009385,16537 -21850,Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2,0,0.2404793,13525 -21862,C=CCN1C(=NC(=O)CCC)SC2CS(=O)(=O)CC21,0,0.22623082,14627 -21864,O=C(c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.22601962,14642 -21879,COc1cc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc(OC)c1OC,0,0.18474738,17734 -21900,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1,0,0.43059266,4811 -21911,N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2,0,0.33697474,8024 -21926,CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3,0,0.43096063,4802 -21935,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1,0,0.22799577,14483 -21939,Cc1cccc(Oc2ccc(N)cc2)c1,0,0.39293474,5943 -21946,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(C)cn3)CC2)cc1,0,0.15541998,19974 -21961,Fc1ccccc1CSc1nc2ccccc2[nH]1,0,0.16863601,18975 -21989,CCCNC(=O)CSc1nnc(C)s1,0,0.14892314,20416 -22006,Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C,0,0.35035598,7472 -22013,CCOc1ccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)cc1,0,0.55412793,2251 -22024,Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2C)n1,0,0.43720287,4611 -22052,Cc1noc2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.50131106,3125 -22057,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccccc3c2C)c1C,0,0.4532543,4171 -22067,COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(F)c(F)c1F,0,0.16329193,19379 -22072,COc1ccccc1N1CCN(CCCOc2ccc(F)cc2)CC1,0,0.34913608,7530 -22096,CCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,0,0.10655729,22810 -22104,CC1(CCc2ccc(O)cc2)NC(=O)NC1=O,0,0.18392071,17812 -22114,CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C,0,0.11936517,22233 -22126,O=C(Nc1nc2ccccc2s1)C1COc2ccccc2O1,0,0.4670893,3850 -22155,CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1,0,0.17750952,18293 -22180,Cc1ccccc1NC(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.5023175,3111 -22186,CCC(CC)c1nnc(NC(=O)c2ccc3ccccc3n2)s1,0,0.37657204,6475 -22195,CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1,0,0.5678834,2028 -22208,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0,0.19006954,17349 -22227,C=CCN=C1SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.40094113,5674 -22228,Cc1ccnc2nc(C(=O)NCCc3ccc(F)cc3)nn12,0,0.20450379,16233 -22231,C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1C1CCCCC1,0,0.08418121,23511 -22232,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nc2n1,0,0.2536257,12632 -22340,COc1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1,0,0.19388483,17048 -22363,COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1OC,0,0.25027147,12840 -22386,O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)N1CCCC1,0,0.24201736,13432 -22402,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)cc1,0,0.1430396,20841 -22414,Cc1noc(C)c1CSc1nc2sc3c(c2c(=O)n1C)CCCC3,0,0.4886801,3388 -22424,COc1ccc(Nc2nnc(SCC(=O)N3CCCC3)s2)cc1,0,0.17412563,18557 -22444,Cc1cc(O)cc(O)c1C(=O)Cc1cnn(-c2ccccc2)c1,0,0.4051687,5544 -22449,CCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1,0,0.2924199,10195 -22462,CC1CCCCC1NC(=S)Nc1ccc(SC(F)F)cc1,0,0.33419928,8138 -22476,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1,0,0.2264836,14606 -22488,Clc1ccc(-n2nnnc2SCc2cn3ccccc3n2)cc1,0,0.29254958,10191 -22498,C=CCn1c(C)cc(C(=O)CSc2nnc(NC(C)C)s2)c1C,0,0.14349636,20807 -22538,O=C(OCn1nnc2ccccc2c1=O)c1cccnc1Cl,0,0.26361004,11954 -22539,Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1,0,0.207656,15997 -22551,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1,0,0.18093026,18043 -22558,O=C(CSc1nccc(=O)[nH]1)c1ccccc1Br,0,0.089952566,23369 -22566,COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc4c(s3)CCCC4)s2)cc1,0,0.38707545,6130 -22572,COc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1OC,0,0.4154968,5250 -22574,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1,0,0.63240933,1321 -22596,CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1-c1ccco1,0,0.19064726,17314 -22600,CC(C)c1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1,0,0.15320927,20122 -22603,Cc1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.16282266,19421 -22613,CCN(c1ccccc1)S(=O)(=O)c1ccc(N)c(OC)c1,1,0.28653005,10532 -22626,CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)cc(C)c2)c1C,0,0.43209162,4764 -22644,COCCn1c(C)cc(C2=NNC(=Nc3ccccc3)SC2)c1C,0,0.65039825,1160 -22646,CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.18197708,17959 -22662,COC(=O)c1ccc(CSc2nnc(Nc3ccc(OC)cc3)s2)o1,0,0.3634282,6973 -22677,CC(C)(C)NC(=O)NC(=O)CSc1nnc2ccccn12,0,0.12207118,22108 -22684,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Cl)s1,0,0.2600571,12171 -22701,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.12602289,21896 -22702,O=c1c2cc(Br)ccc2nc2n1CCCCC2,0,0.4070849,5497 -22705,CNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.20458104,16228 -22711,O=C(c1ccc2ncsc2c1)N1CCN(c2ccc(O)cc2)CC1,0,0.53483987,2557 -22717,COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC,0,0.40567416,5527 -22733,Clc1ccc2nc(CSc3nnc4ccccn34)cn2c1,0,0.21286424,15617 -22768,CCNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.115920685,22415 -22769,COc1cccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.29336104,10144 -22772,CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1,0,0.23416805,14002 -22799,Cc1cc(C(=O)OC2CCOC2=O)c2ccccc2n1,0,0.3628939,6992 -22809,CCCn1c(SCC(=O)NC2CCCCC2C)n[nH]c1=O,0,0.16529037,19238 -22864,COc1ccc(NC(=O)COC(=O)c2c(C)noc2C)c(OC)c1,0,0.21850951,15191 -22867,COc1ccccc1-n1cnnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.2678114,11684 -22871,Cc1nc(SCC(=O)NCCc2ccccc2)nc(C)c1C,0,0.21863247,15183 -22873,CC1CCCCC1NC1=NCCS1,0,0.25642863,12426 -22879,Cc1sc2ncnc(N(C)Cc3cccs3)c2c1C,0,0.45719457,4077 -22933,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1,0,0.33454,8126 -22946,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1-n1nnc2ccccc21,0,0.38542143,6176 -22955,NC(=O)c1coc(-c2ccccc2)n1,0,0.26552802,11837 -22977,Cn1cc(Cl)c(C(=O)NNC(=S)NCc2ccco2)n1,0,0.22859341,14427 -23000,Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O,0,0.5010439,3132 -23002,CC1(C)C(O)=C(c2nc3ccccc3[nH]2)C(=N)N1c1ccccc1,1,0.58004117,1873 -23006,COc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1,0,0.19473088,16985 -23021,CCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O,1,0.6158455,1490 -23033,CC(NC(=O)CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1,0,0.15559031,19958 -23034,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCC(C)C3C)nc2c1,0,0.2237345,14804 -23039,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)sc(C)c1C,0,0.14643343,20592 -23056,Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1,0,0.38172162,6310 -23068,O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.23624542,13842 -23108,CCOc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1,0,0.49145398,3316 -23121,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1,0,0.18216085,17943 -23123,Cc1ccc(N/N=C(\C#N)C(N)=S)cc1C,0,0.36993673,6719 -23125,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)o2)c1C,0,0.2597772,12186 -23126,CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccc(C)cc3[nH]2)c1C,0,0.40769523,5480 -23135,CC(C)N(C(=O)CN1C(=O)NC2(CCCCCC2)C1=O)C(C)C,0,0.16977255,18891 -23181,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1,0,0.101327315,23029 -23184,[O-]/C(=C(\C(=S)NCc1ccco1)[n+]1ccccc1)c1ccccc1Br,0,0.29010895,10316 -23191,O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1,0,0.24714705,13057 -23199,COc1ccc(C(=O)NC(=O)Nc2ncccc2C)cc1,0,0.35043126,7466 -23203,COC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,0,0.22224483,14928 -23206,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1C,0,0.1666659,19137 -23227,Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1-c1ccncc1,0,0.18704598,17567 -23231,Cc1cc(C)cc(C(=O)N2CC(=O)Nc3ccccc32)c1,1,0.5134283,2898 -23241,CCOc1ccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1,0,0.39536768,5860 -23243,CC1CN(C(=O)CSc2nc(-c3ccccc3)cs2)CC(C)O1,0,0.17757814,18290 -23250,N#CCN1C(=S)N=C(Nc2cccc(Cl)c2)C12CCCCC2,0,0.25757256,12329 -23262,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.30192766,9680 -23270,N#C/C(=C(/O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1,0,0.35702512,7198 -23281,O=C(COc1ccccc1Cl)Nc1nc(-c2cccs2)cs1,0,0.31832212,8846 -23283,Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC(C)C(C)C)n3N)c3ccccc3n2)cc1,0,0.2451592,13225 -23284,CCCCC(=O)Nc1ccccc1Oc1ccccc1,0,0.2607329,12136 -23318,Cc1cc(N)n(-c2ccc3ccccc3c2)n1,0,0.2746575,11266 -23337,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccc(Br)cc12,0,0.32114664,8711 -23341,O=C1CN(C(=O)COc2ncnc3ccccc23)c2ccccc2N1,0,0.3507424,7453 -23395,CCN=C1NN=C(c2ccc(C)cc2)CS1,0,0.5764813,1911 -23437,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCNCC1,0,0.27279586,11375 -23455,O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)nc1,0,0.16606733,19182 -23484,COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC,0,0.56123745,2137 -23491,Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.20371838,16302 -23505,CN(C)CCCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.3806255,6342 -23529,O=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccs1,0,0.3281475,8389 -23588,CCCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.22522278,14686 -23641,COc1ccc(N(C(=O)c2ccccc2OC(C)=O)C(C)C2CC2)cc1,0,0.31992725,8776 -23651,Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)c1,0,0.36408576,6944 -23716,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(N)=O)n2-c1ccc(OC)cc1,0,0.18230514,17931 -23734,COc1ccc2cc(C(=O)NCC(=O)O)sc(=O)c2c1OC,0,0.15637682,19893 -23762,COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1,0,0.3095016,9274 -23781,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)[nH]c1=O,0,0.19841714,16739 -23799,FC(F)Sc1ccc(N=C2NN=C(c3ccc4c(c3)OCCO4)CS2)cc1,1,0.847661,153 -23811,CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.3071752,9387 -23839,CCOc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1OC,0,0.36594993,6871 -23884,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCC3C)n2N)c1,0,0.14919919,20392 -23890,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.2272824,14546 -23909,CC1(c2ccccc2)CC2CC(c3ccccc3)N1O2,0,0.31151074,9182 -23911,CCS(=O)(=O)c1ccc2oc(Nc3cc(C)cc(C)c3)nc2c1,0,0.52865213,2654 -23919,Cc1cnc(C(=O)OCC(=O)NC(C)C)cn1,0,0.15337268,20111 -23926,CCCCNC(=O)Nc1nnc(-c2ccc(OCC)cc2)o1,0,0.20811898,15960 -23940,CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,0,0.10621802,22826 -23944,CCCc1cc(-c2n[nH]c(C(=O)OCC)c2-c2cscn2)c(O)cc1O,0,0.55737233,2207 -23945,COc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,0,0.58205694,1852 -23953,O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)nc1,0,0.10726916,22785 -23972,Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1CC1CCCO1,0,0.1895184,17379 -23982,O=C(CSc1ccc2c(c1)OCCO2)Nc1ncc(Cl)cc1Cl,0,0.35447347,7313 -24024,Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1,0,0.33965355,7923 -24050,COC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.38167197,6312 -24062,CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.28016227,10949 -24064,CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O,0,0.13173938,21554 -24070,Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,0,0.6184718,1462 -24088,Clc1ccccc1-c1ccc(CN2CCN(c3ccccc3)CC2)o1,0,0.5389271,2494 -24105,O=C(Nc1ccon1)c1cc2ccccc2oc1=O,0,0.36691085,6832 -24129,Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1,0,0.24725294,13050 -24139,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.3299129,8312 -24141,COc1cccc(/C=N/NC(=O)CC2C(=O)NN=C2C)c1O,0,0.66884756,1009 -24145,COc1cc2cc(C(N)=O)c(N)nc2cc1OC,0,0.5731473,1959 -24168,CC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.24281822,13382 -24169,Cc1c(Cl)cccc1N=c1c([N+](=O)[O-])nn(-c2ccccc2)n1O,0,0.6179962,1470 -24180,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,0,0.13804652,21160 -24189,O=C(O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)O)c(O)c2)cc1O,0,0.10902826,22704 -24190,CC(C)SCc1nc2ccccc2[nH]1,0,0.3717178,6649 -24206,COc1ccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1OC,0,0.16363205,19362 -24219,CN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1,0,0.17361991,18604 -24238,COc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1,0,0.44030565,4524 -24271,Nc1nnnn1/N=C/c1ccc(O)cc1,0,0.2468845,13079 -24279,CC(C)Cc1nnc(NC(=O)CSc2ccccn2)s1,0,0.17717728,18318 -24302,COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1,0,0.30611244,9449 -24303,COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC,0,0.5200718,2783 -24320,O=c1nc(/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc(C(F)(F)F)[nH]1,0,0.7537108,464 -24333,CCCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.13764803,21182 -24361,O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1,0,0.34455514,7704 -24376,NS(=O)(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.24822621,12986 -24383,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)O)cc2)cc1,0,0.2118492,15684 -24389,O=C(NC1CC1)c1ccc(F)cc1Cl,0,0.27301288,11358 -24391,N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.13767724,21180 -24408,O=C(CSc1nc2ccccc2c(=O)[nH]1)NCc1ccc(Cl)cc1,0,0.13454893,21393 -24423,Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1,0,0.38408518,6228 -24476,O=C(COC(=O)c1n[nH]c2ccccc12)NCc1ccccc1,0,0.19742744,16807 -24489,CC(C)NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O,0,0.10094765,23041 -24503,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.15213905,20208 -24541,CCNC(=O)CSc1ncnc2sccc12,0,0.20556001,16156 -24553,COCCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1,0,0.22459702,14732 -24566,CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1,0,0.86431104,121 -24592,O=C(COC(=O)CCOc1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.20822485,15955 -24609,CCOC(=O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.08285189,23540 -24688,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(C(C)C)cc1,0,0.18647519,17600 -24703,CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl,0,0.19979277,16632 -24707,Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,0,0.49280566,3296 -24716,COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.27387595,11300 -24717,Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.34118074,7864 -24724,CCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.08341361,23530 -24739,CCC(CC)c1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,0,0.2815637,10858 -24765,COc1ccc(CNC(=O)COC(=O)C2=COCCO2)cc1,0,0.14233844,20880 -24806,CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C,0,0.14464612,20719 -24819,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.1821154,17945 -24821,COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.254959,12526 -24835,CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(C)c(=O)c21,0,0.62106204,1433 -24876,CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)o1,0,0.16476959,19278 -24901,C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1C,0,0.28180596,10843 -24928,Cc1cc(C)nc(-n2nc(C)c(Br)c2Nc2ccc(Br)cc2)n1,0,0.5585543,2184 -24964,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16439189,19309 -24970,O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.31381923,9078 -24981,CC(C)Cn1c(-c2ccco2)n[nH]c1=S,0,0.1596217,19679 -24996,Cc1ccccc1-n1c(SC(C)C(=O)N2CCN(C)CC2)nc2ccccc2c1=O,0,0.34391755,7735 -25027,CC(NC(=O)COC(=O)c1ccco1)c1ccccc1,0,0.09209929,23315 -25031,CC(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl,0,0.16813485,19021 -25033,NC(=O)Nc1ccc2c(c1)OCCO2,0,0.22374189,14802 -25044,CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1,0,0.29107338,10257 -25074,Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20052552,16570 -25077,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1,0,0.22097738,15025 -25083,Cc1cnc(NC(=O)CSc2ccccc2)s1,0,0.3545316,7309 -25085,CC1CCN(C(=S)NCCc2ccccc2)CC1,0,0.24720855,13052 -25093,Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1,0,0.56101143,2140 -25112,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1,0,0.24017836,13547 -25120,CCC(CC)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.26567158,11826 -25130,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12879848,21747 -25142,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ncccn1,0,0.24996135,12865 -25144,Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1,0,0.5716253,1980 -25175,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCl)CC2,1,0.8448328,159 -25217,N#CC(C#N)=c1s/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccccc1F,0,0.5978933,1670 -25259,CCNC(=S)N/N=C/c1ccco1,0,0.35810646,7160 -25270,Cc1ccnc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn12,0,0.29211918,10207 -25277,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl,0,0.1208388,22175 -25321,COc1ccc(OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c1,0,0.39034343,6034 -25322,COc1ccc(NC(=S)NCCc2ccccc2)c(OC)c1,0,0.31635192,8954 -25347,Cc1cc(C)c[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.5431526,2429 -25352,Cc1ccc(CNC(N)=S)cc1,0,0.29055953,10288 -25353,Cc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,0,0.38552764,6169 -25361,CN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.14277872,20860 -25374,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(OC(F)F)cc1,0,0.32251778,8642 -25384,C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.11405467,22498 -25401,CC(=O)Nc1ccc(NC(=O)C(C)O/N=C/c2cccc([N+](=O)[O-])c2)cc1,0,0.36628583,6858 -25431,COc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1,0,0.2401419,13551 -25432,COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1,0,0.14595076,20626 -25437,CCCn1cnc2sc(C(N)=O)c(C)c2c1=O,0,0.2977164,9905 -25451,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.22897714,14391 -25458,O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-],0,0.49200568,3308 -25460,Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1,0,0.67604226,943 -25508,Cc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1,0,0.5143382,2884 -25534,CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.114596866,22471 -25541,CCCCCN(C(=O)CN(C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14807732,20475 -25569,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O,0,0.31469297,9036 -25571,N#Cc1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N,0,0.45555976,4111 -25581,CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1,0,0.3170985,8919 -25610,Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1C(C)C,0,0.48887202,3384 -25615,CC(Cl)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.13608412,21288 -25624,COc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1,0,0.56272763,2109 -25628,O=c1[nH]cnc2c1C(c1ccccc1[N+](=O)[O-])c1c(nc[nH]c1=O)O2,0,0.55383706,2261 -25653,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.107443735,22775 -25654,O=C(O)c1ccc2c(c1)-c1nc3ccccc3n1C2=O,0,0.24453521,13267 -25669,Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.22027656,15074 -25696,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1,0,0.3659407,6874 -25702,CC1CCCCN1C(=S)NCCc1ccccc1,0,0.21534126,15414 -25703,COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC(C)CC(C)C2)ccc1C,0,0.15086256,20298 -25710,Cc1sc2ncnc(SCC(=O)NCC(C)C)c2c1C,0,0.25670356,12401 -25721,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.32227844,8654 -25728,COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O,0,0.46392232,3926 -25735,COCCN(C(=O)CSc1nnc(Nc2ccccc2F)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17925292,18165 -25742,CC(C)(C)c1cc(NC(=O)COc2ccc(Br)cc2)n(-c2ccccc2)n1,0,0.3944441,5892 -25743,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12,0,0.47461578,3672 -25752,Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3cccc(Cl)c3)cc2c1,0,0.39757127,5787 -25754,CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)C(C)C,0,0.3472651,7590 -25775,CC(C)CCOCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,0,0.28578755,10588 -25800,COc1ccc(CCNC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1,0,0.24513707,13226 -25802,CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl,0,0.83104795,200 -25805,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,0,0.19223347,17187 -25825,Cc1ccc(C(=O)CC(=O)c2cccc(F)c2)c(O)c1,0,0.41330343,5302 -25849,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1,0,0.15190662,20219 -25868,CC(C)(C)NC(=O)COc1ccc(-c2ccccc2)cc1,0,0.23931423,13603 -25889,CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C,0,0.15492739,20002 -25893,CC1CC(C)CN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)C1,0,0.30457184,9527 -25900,COc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.1563614,19897 -25924,CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1,0,0.18868007,17445 -25933,O/C(=C\Sc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1,0,0.36733428,6815 -25943,COc1cc(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC,0,0.19467312,16989 -25948,Cc1sc2ncnc(SCC(=O)NC3CC3)c2c1C,0,0.25961336,12192 -25961,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.16184871,19505 -25962,COc1cc2c(cc1NC(=O)C(C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)oc1ccccc12,0,0.23492011,13939 -25968,COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.26198778,12062 -25975,CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.2233564,14842 -25983,O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21,0,0.44658157,4360 -25985,CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.25071985,12811 -25994,CC(=O)Nc1cccc(OCC(=O)NC(C)C(C)C)c1,0,0.12818316,21781 -25995,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)ccc1Cl,0,0.24971731,12880 -26007,COc1cc(C(=O)NCC(C)C)cc(OC)c1OC,0,0.29802212,9885 -26012,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.17524043,18486 -26019,CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.23321207,14086 -26020,O=C(NCc1cccs1)c1ccccc1,0,0.1804517,18077 -26022,C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1,0,0.22020747,15078 -26028,COc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1F,0,0.25500235,12522 -26055,O=C(CNS(=O)(=O)c1ccccc1Br)OCC(=O)N1CCc2ccccc21,0,0.120759346,22182 -26058,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1,0,0.12376683,22003 -26063,CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.202006,16453 -26071,CCCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1,0,0.13069698,21622 -26074,COc1ccc(N2C(=O)CC(Nc3cccc(C(C)=O)c3)C2=O)cc1OC,0,0.12689495,21845 -26077,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.18039341,18083 -26083,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1,0,0.20931177,15887 -26092,CCc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.30040053,9768 -26094,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.24966078,12886 -26095,CC1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.14409359,20770 -26101,CC(C)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.15723272,19837 -26114,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.2422453,13414 -26154,O=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2,0,0.24044779,13529 -26164,CCOc1ccc(S(=O)(=O)Nc2nc3cc(OC)ccc3s2)cc1,0,0.380325,6351 -26179,O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.31514698,9015 -26187,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1202231,22207 -26188,CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.26471418,11892 -26189,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2,0,0.34921286,7528 -26191,CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2cnc3ccccc3c2=O)ccc1C,0,0.25100222,12794 -26195,CC(C)(C)c1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.20697714,16054 -26196,CCN1CCc2nc(NC(=O)c3ccccc3)sc2C1,0,0.31608507,8969 -26208,Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)o1,0,0.5333681,2589 -26223,CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1,0,0.11875645,22261 -26259,CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C,0,0.33333826,8174 -26283,Cc1ccsc1C(=O)Nc1ccccc1N1CCOCC1,0,0.34049103,7898 -26295,CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,0,0.18381077,17821 -26309,CNC(=O)COC(=O)c1cc(NC(=O)c2ccco2)c(OC)c(OC)c1,0,0.18807766,17486 -26322,O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NCc1ccco1,0,0.34774014,7577 -26332,CC(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1,0,0.09905079,23116 -26338,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12,0,0.53248435,2598 -26351,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCC2CC)c1,0,0.2151201,15432 -26356,CC(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(C)=O)c1,0,0.19157954,17236 -26359,CCC(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.11606889,22406 -26375,CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1,0,0.22472931,14716 -26384,CC(=O)Oc1ccc(-c2cccc(C(=O)O)c2)cc1,0,0.13241099,21516 -26385,NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.1319674,21539 -26388,CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.19161911,17232 -26406,COc1ccc(C(CNC(=O)c2ccccc2C)N2CCCC2)cc1,0,0.23761237,13737 -26410,CSCCC(NC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1,0,0.09182796,23323 -26414,CCOc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.20176658,16468 -26441,Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br,0,0.6216906,1427 -26443,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(CC)cc2c1=O,0,0.34080696,7880 -26445,COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1OC,1,0.7865459,334 -26446,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1,0,0.55981463,2157 -26457,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1,0,0.3444502,7709 -26462,Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C,0,0.5745536,1938 -26466,CC1CCc2c(c3ccccc3[nH]c2=O)O1,0,0.4243056,4979 -26482,CC(C)C1C(=O)NC(=S)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.5720555,1972 -26486,CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.35596094,7247 -26488,COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.32154366,8695 -26493,O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1365651,21249 -26498,Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C,0,0.42181262,5069 -26499,Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c(C)c1,0,0.38034245,6349 -26504,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1,0,0.14264287,20866 -26509,COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O,0,0.21785872,15240 -26512,CCCC(=O)Nc1ccc(C)c(O)c1,0,0.2867203,10527 -26515,CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1,0,0.21511118,15433 -26524,COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC,0,0.78174806,348 -26526,CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)cc1,0,0.3070865,9389 -26539,Cc1ccc(C)c(NC(=O)CN2C(=O)CNC2=O)c1,0,0.15652367,19883 -26559,O=[N+]([O-])c1ccc(Sc2ccccc2Cl)nc1,0,0.487248,3409 -26567,CCOc1cc(CNc2ccc(Br)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.43135282,4788 -26633,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1,0,0.31076723,9225 -26661,COc1ccccc1CN=C1NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1,0,0.2756971,11203 -26662,CSc1sc(C(=O)O)c(C)c1C(C)=O,0,0.14204246,20902 -26672,CCCOc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.5407253,2468 -26688,O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,0,0.5945766,1702 -26805,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1,0,0.25863355,12269 -26817,C/C(=N/Nc1nc(C)cc(-c2ccccc2)n1)c1ccco1,0,0.2849628,10635 -26824,Cc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.47211686,3739 -26830,COC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N,0,0.47386038,3692 -26853,NC(=O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.23536204,13905 -26855,CN(C)c1ccc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br,0,0.4730082,3720 -26857,COc1ccc(OP(=O)(Nc2ccccc2)Nc2ccccc2)cc1,0,0.27317286,11348 -26870,Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O,0,0.4710912,3754 -26878,CC1=C(C)CC(C(=O)NNC(=O)c2ccccc2O)C(C(=O)O)C1,0,0.5027196,3103 -26893,COc1ccc(OC)c(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c1,0,0.18073559,18057 -26895,Cc1cccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)c1,0,0.6496178,1167 -26910,CCOc1cc(CNC(C)C)c(Cl)cc1OCC(=O)NCCc1ccccc1,0,0.16251257,19454 -26911,Cc1cccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)c1C,0,0.58867335,1775 -26912,O=C(NNc1cccc(Cl)n1)Nc1cccc(Cl)c1,0,0.29264835,10181 -26922,CCN1CCC(=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.35820034,7158 -26932,NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,0,0.24067959,13518 -26933,CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccccc1Cl,0,0.28390273,10706 -26960,Cc1ccc(C)c(NC(=S)NNC(=O)c2sccc2C)c1,0,0.4552263,4117 -26964,COc1ccc(N(CC(=O)NN=C2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.327972,8397 -26965,CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1,1,0.9662179,8 -26983,Cc1cccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1,0,0.3814064,6322 -26991,CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2s1,0,0.15417194,20051 -26995,COC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(Br)cc2)cc1,0,0.08880972,23403 -26996,Cc1ccn2c(C=S)c(C(C)(C)C)cc2c1,0,0.4325213,4745 -27004,CCCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21,0,0.630379,1344 -27013,O=C(O)c1ccccc1C(=O)Nc1nccs1,0,0.1220802,22107 -27017,Cc1ccc2cc(C(C)(C)C)c(C=S)n2c1,0,0.51890147,2807 -27020,CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,0,0.5032891,3087 -27024,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.44360703,4446 -27033,CCOC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1N,0,0.38458464,6206 -27039,Cc1ccccc1NC(=O)c1sc(Cl)nc1-c1ccccc1,0,0.5347349,2558 -27048,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)C(C)(C)C)c1,0,0.34210497,7818 -27080,O=C(N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.5693647,2006 -27084,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,0,0.60051125,1650 -27085,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1,0,0.32896248,8344 -27140,Cn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,0,0.17373317,18595 -27143,CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1,0,0.50832504,3001 -27145,Cc1ccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)cc1,0,0.40173203,5649 -27154,COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5478298,2338 -27163,COc1cccc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c1,0,0.22122934,15006 -27168,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.32552037,8508 -27192,CCc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N1CCC1=O,0,0.22789031,14490 -27198,Cc1ccc(-c2c(C)sc(NC(=O)C3C4CCC(O4)C3C(=O)O)c2C(=O)OC(C)C)cc1,0,0.41958904,5134 -27214,Cc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1,0,0.48696792,3420 -27229,COC(=O)C(NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F,0,0.56614494,2059 -27256,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1cccs1,0,0.55389947,2259 -27261,CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(C)cc2)cc1,0,0.48527482,3457 -27280,Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=O)cc1,0,0.4961022,3236 -27303,COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Cl,0,0.43223643,4755 -27308,CCC(Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)C2C3CCC(C3=C(C)C)C2C1=O,0,0.28675964,10524 -27310,Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl,0,0.60963136,1557 -27327,COc1cccc(N=c2oc3ccccc3cc2-c2nc3ccccc3[nH]2)c1,0,0.80469143,275 -27331,CCOc1cc(CNc2cccc3ccccc23)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.5740399,1944 -27346,CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc2ccccc2c1,0,0.5753757,1923 -27359,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3CCC(C)CC3C2=O)cc1,0,0.35895067,7128 -27379,CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1,0,0.15609859,19917 -27391,Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1,0,0.50270116,3104 -27395,CCN1C(=O)/C(=C/c2cn(C)nc2C)SC1=S,0,0.6035134,1619 -27427,CCOc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,0,0.37329423,6588 -27429,Cc1cccc(C)c1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1,0,0.2924144,10197 -27462,CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)s1,1,0.836778,180 -27468,Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1,0,0.2408524,13507 -27481,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1[N+](=O)[O-],0,0.54373705,2414 -27491,CCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1,0,0.4726543,3728 -27521,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.103928335,22920 -27526,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,0,0.29325813,10149 -27534,CC1(C)CC(=O)C(C(c2ccccc2F)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.44882992,4293 -27535,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC(C)C2)cc1,0,0.3634949,6967 -27541,O=c1c2ccccc2sn1-c1ccccc1,1,0.36828145,6782 -27546,CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2F)cc1OCC,0,0.4291064,4841 -27547,COc1ccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)cc1,0,0.44249824,4470 -27576,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1,0,0.12149196,22140 -27577,Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)C(C)(C)C)SC2,0,0.5513787,2291 -27605,COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1,0,0.7716297,389 -27608,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCC2CCCO2)cc1C,0,0.17603126,18428 -27623,COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.45005608,4265 -27646,O=C(Nc1ccccc1Cl)c1cccc(COc2cc(Cl)ccc2Cl)c1,0,0.54488087,2394 -27647,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,1,0.65504783,1110 -27657,O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccc(Cl)cc1,0,0.574554,1937 -27660,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1,0,0.26504818,11870 -27664,CCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C,0,0.5537235,2263 -27676,Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)o1,0,0.43662146,4623 -27682,O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1,0,0.3338479,8151 -27733,Cc1ccc(C(O)c2ccncc2)cc1,0,0.2949034,10059 -27750,CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,1,0.5681275,2025 -27767,CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)cc1OCC,0,0.43551937,4668 -27783,CCc1cc(-c2n[nH]c(=S)n2-c2cccc(C)c2)cs1,0,0.3883249,6094 -27784,CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccccc1F,0,0.62773436,1373 -27792,Cc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-],0,0.34747082,7582 -27794,COc1ccc(C(=O)N/N=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1,0,0.79294956,307 -27800,CCc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1,0,0.25886893,12251 -27804,Cc1nc(SCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])[nH]1,0,0.36321408,6980 -27851,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1,0,0.4787698,3599 -27854,Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-],0,0.43725774,4607 -27862,CCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12,0,0.57353026,1953 -27879,CCCCOc1ccc(-c2cc(C(=O)NNC(=S)NCC)c3ccccc3n2)cc1,0,0.36045617,7077 -27902,Cc1ccc(/C=N/NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.5225709,2743 -27915,Cc1ccc(-c2c(C)sc(=NC(=O)c3ccco3)n2C)cc1,0,0.47751835,3629 -27934,COc1cc(Br)c(C(C)NC(=O)c2ccc(C)cc2)cc1OC,0,0.33531007,8085 -27944,O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O,0,0.33505577,8100 -27975,COc1cccc(-c2noc(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1,0,0.24291004,13376 -27985,COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(C)c(=O)n(C)c3=O)N2)cc1,0,0.18519801,17693 -28007,CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=Nc1ccc(OC)cc1,0,0.64326054,1217 -28011,CC1CN(C(=O)c2nn(C)cc2[N+](=O)[O-])CC(C)O1,0,0.31760573,8884 -28014,COc1cc(/C=N\NC(=O)c2sc(N)nc2C)cc(OC)c1OC,0,0.6722614,986 -28015,Cc1c(/C=N/NC(=O)c2ccc3c(c2)OCO3)cnn1C,0,0.34397426,7731 -28017,Cc1nn(C)cc1/C=N\NC(=O)c1csc2ccccc12,0,0.6267057,1383 -28054,CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1,0,0.61407864,1510 -28070,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.19354022,17070 -28072,COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.17578822,18458 -28090,Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1C,0,0.79094607,318 -28117,COc1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c1,0,0.4330403,4734 -28122,COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Cl)cc1Br,0,0.2985096,9860 -28124,COc1ccc(/C=N\NC(=O)COc2ccccc2Cl)cc1Cn1nc(C)cc1C,0,0.5228366,2741 -28128,Cc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.5371993,2530 -28140,CCC(=O)N/C(=N\OCc1ccc(F)cc1)c1nonc1NC(=O)CC,0,0.18721591,17555 -28143,COC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.57246274,1968 -28146,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1,0,0.21043535,15793 -28150,COc1ccc(-c2noc(C(C)n3nc(C)c([N+](=O)[O-])c3C)n2)cc1OC,0,0.21763073,15252 -28155,COc1nn(C(C)C(=O)N/N=C/c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.7115042,698 -28160,CC1S/C(=N/N=C/c2ccco2)NC1=O,0,0.27415833,11288 -28170,CCNC(=S)NNC(=O)c1csc2ccccc12,0,0.10692726,22795 -28182,O=c1oc2ccccc2cc1-c1nc(-c2ccccc2)no1,0,0.2711682,11474 -28185,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.16222845,19478 -28190,O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1,0,0.3504132,7467 -28196,CCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C,1,0.5659067,2062 -28225,CCCCCCCC(=O)NN1CCOCC1,0,0.22098434,15024 -28239,COc1ccc(/C=C/C(=O)NCc2cnn(C)c2C)cc1COc1ccc(Br)cc1,0,0.35964137,7103 -28281,Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)C3c2ccc(C)cc2)cc1,1,0.75809914,442 -28291,CC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1,0,0.51923925,2801 -28334,Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.30300844,9609 -28365,CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1,0,0.19898388,16701 -28373,CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccccc3)ccc21,0,0.7683644,401 -28377,COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1,0,0.38498035,6192 -28409,CCOC(=O)CN(C(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1)c1ccccc1,0,0.075857446,23689 -28411,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,0,0.3705008,6692 -28425,CCCOc1ccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)cc1,0,0.06325517,23863 -28433,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccnc1,0,0.31580728,8980 -28435,O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.51384884,2892 -28441,Nc1cc(N)nc(SCC(=O)N2CCc3ccccc32)n1,0,0.23855203,13669 -28445,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1N,0,0.19984858,16624 -28467,C=CCOc1ccc(CNc2nn[nH]n2)cc1OC,0,0.30348456,9577 -28487,CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1,0,0.21555218,15401 -28500,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.2782538,11036 -28503,COc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1,0,0.21222764,15662 -28516,CCOC(=O)CNC(=O)c1sc(NC(=O)c2cccc(F)c2)nc1C,0,0.2489505,12934 -28523,Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3,0,0.31769282,8880 -28524,CCCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O,0,0.27750146,11085 -28540,CCCOc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1,0,0.1625559,19449 -28548,CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(=O)NC)c1C,0,0.115719594,22425 -28568,Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)c(C)c1,0,0.22368579,14806 -28603,COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl,0,0.43475527,4684 -28606,CCOc1ccc2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c2c1,0,0.4867288,3429 -28625,CN(C)NC(=S)Nc1ccc(Cl)cc1,0,0.30572787,9464 -28639,CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1,0,0.2531931,12653 -28679,O=C(COc1ccc(Br)cc1F)NC1CCN(Cc2ccccc2)CC1,0,0.25437027,12574 -28684,CCCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC,0,0.10131658,23030 -28703,O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl,0,0.686479,866 -28705,Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1,0,0.36038008,7078 -28725,O=C(O)c1ccc2c(=O)[nH]c(CN3CCOCC3)nc2c1,0,0.117782034,22316 -28728,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCC3,0,0.38467544,6203 -28736,Cc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12,0,0.4385149,4573 -28737,CCC(C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1,0,0.18798876,17496 -28739,CSCCC1NC(=O)N(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1=O,0,0.13527665,21338 -28747,CSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1,0,0.37766135,6438 -28760,O=C(O)CCC(=O)NNC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.09843015,23135 -28775,Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O,0,0.45050254,4252 -28793,Cc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N,0,0.27586162,11193 -28800,CCCC/C(C)=N\NC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.19112906,17269 -28808,N#CC1(Cc2ccccc2Cl)c2ccccc2C=CN1C(=O)c1ccccc1,0,0.4839027,3495 -28809,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.3160574,8971 -28814,CC(C)OC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2,0,0.42103615,5093 -28819,Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1,0,0.5017187,3118 -28821,COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1,0,0.41282386,5316 -28827,CC(=O)c1cc(CC=C(C)C)c(O)cc1O,0,0.41930526,5142 -28832,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccc(Br)cc2)CC1)N1CCCCC1,0,0.10768242,22766 -28837,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1,0,0.40794432,5470 -28863,Cc1ccccc1,0,0.3257386,8500 -28864,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,0,0.5837853,1833 -28867,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0,0.075724244,23693 -28874,O=C(O)COc1ccccc1,0,0.1915844,17235 -28889,CN(C)CCCCCCN(C)C,0,0.38837853,6091 -28896,COP(=O)(OC)OC=C(Cl)Cl,1,0.50290155,3098 -28900,O=[Cd],0,0.34565413,7650 -28939,C1OCOCO1,0,0.27684602,11122 -28959,CC(O)CO,0,0.34389445,7738 -28962,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.15474406,20013 -28984,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0,0.2863841,10540 -28985,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0,0.2863841,10541 -28990,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0,0.7865962,332 -28992,CNC(=O)Oc1cccc2ccccc12,0,0.2581129,12295 -28997,Nc1ccccc1C(=O)O,0,0.1624262,19458 -29008,CC(C)c1ccc(Nc2ncccc2C#N)cc1,0,0.39790645,5774 -29015,Nc1ccccc1C#Cc1ccccc1,0,0.4051136,5546 -29042,COc1ccc(OC)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.15551937,19963 -29063,CSc1ccc(CNc2ccc(C)c(C)c2)cc1,0,0.44321764,4454 -29092,Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1,0,0.35944104,7112 -29102,Cc1cccc(C)c1-n1nnnc1C(C)(C)N=Cc1ccc(Cl)cc1Cl,0,0.6627799,1055 -29103,CSC1=N/C(=C\c2ccccc2)C(=O)N1C,0,0.38403264,6230 -29136,CC(C)CC(C)NNC(=O)c1cc2ccccc2[nH]1,0,0.31228057,9151 -29138,CCNC(=S)NNC(=O)Cn1nc(C)cc1C,0,0.09113392,23343 -29142,CC(=O)Nc1cc(S(=O)(=O)Nc2cccc(C)c2)c(C)cc1C,0,0.32490557,8527 -29146,CN(c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)S(C)(=O)=O,0,0.33816928,7974 -29149,CCS(CC)=NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.29654878,9972 -29169,CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,0,0.20267479,16390 -29199,COc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1,0,0.3567287,7215 -29200,CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F,0,0.22232766,14922 -29208,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.39044198,6030 -29211,N#Cc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1,0,0.4723658,3735 -29222,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1,0,0.34376863,7746 -29274,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NC12CN3CN(CN(C3)C1)C2,0,0.46858418,3817 -29280,CC(C)(C)NC(=O)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.17233123,18695 -29283,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,0,0.68750924,855 -29287,COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12,0,0.712059,691 -29298,COc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1,0,0.21024321,15810 -29346,Cc1ccc2c(c1)cc1c(=O)[nH]ncn12,0,0.39117154,5999 -29353,Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)s2)cc1,0,0.83474684,189 -29354,Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1,0,0.77352154,380 -29370,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12,0,0.5434819,2422 -29397,Cc1ccc(/C=N/NC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1,0,0.72801524,604 -29439,CC(/C=N/NC(=O)Cc1cc(=O)[nH][nH]1)=C\c1ccccc1,0,0.5494894,2320 -29480,CCN1CCN(CC(=O)c2c(C)n(C)c3ccc(OC)cc23)CC1,0,0.14286251,20851 -29483,Cc1nc2[nH]c(=S)[nH]c2cc1Br,0,0.48196885,3542 -29492,Cc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,0,0.53175604,2611 -29510,COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1OC,0,0.21537349,15413 -29574,CCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.18717264,17560 -29585,O=S(=O)(c1cnc[nH]1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.20117526,16513 -29601,COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cccc2nsnc12,0,0.22623403,14625 -29637,Cc1ccc(C)c(NC(=O)c2cnn3ccccc23)c1,0,0.39994767,5703 -29651,COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1,0,0.183208,17862 -29661,COc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)c1,0,0.21042144,15796 -29676,Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1,0,0.2268221,14580 -29725,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1,0,0.34413344,7719 -29732,Cc1nc2c(C(=O)NCc3ccccc3Cl)c[nH]n2c(=O)c1Cl,0,0.23728184,13760 -29738,COC(=O)c1cn(NC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.2391401,13622 -29777,CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC,0,0.3699705,6716 -29808,NC1=Nc2ccccc2Oc2ccccc21,0,0.6365744,1279 -29815,O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)c(Cl)c1,0,0.33000287,8308 -29826,Cc1nc(Cl)c(C#N)cc1-c1ccccc1,0,0.5091297,2988 -29829,Cc1ccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)cc1,0,0.73681146,558 -29841,COc1cccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)c1,0,0.611615,1538 -29874,CN(C)C(/C=C/Nc1ccc(F)cc1)=C(C#N)C#N,0,0.4869548,3424 -29878,Cc1cc(C)c(S(C)(=O)=O)c(Sc2ccc(Cl)cc2)n1,0,0.53547424,2551 -29880,CCOC(=O)Cn1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1=O,0,0.38435507,6217 -29891,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(C)cc1,0,0.3341236,8139 -29894,Cc1cccc(Cn2c(C(C)(C)C)cc3cccnc32)c1,0,0.3936139,5911 -29920,Cc1ccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.6380081,1270 -29924,CCOc1cccc(Oc2ncccc2C(=O)/C(C#N)=C/N(C)C)c1,0,0.40688103,5503 -29930,O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(c2ccccc2)CC1,0,0.42232034,5047 -29942,Cc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1,0,0.6599646,1075 -29946,Fc1cccc(Oc2nc3ccccc3n3cccc23)c1,0,0.56494933,2080 -29956,CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3Cl)n2)c(Cl)c1Cl,0,0.8140862,243 -29963,CC(=O)c1cc(C#N)c(Oc2ccccc2)nc1C,0,0.44440654,4426 -29965,COc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1,0,0.55736005,2208 -29970,FC(F)(F)c1nc(Oc2ccccc2)c2ccccc2n1,0,0.55452484,2247 -29978,CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)cc2)no1,0,0.2627321,12013 -30011,O=c1c2ccccc2nc2n1C(CSCc1cccc(C(F)(F)F)c1)CS2,0,0.41811877,5168 -30015,O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1,0,0.59813124,1667 -30018,O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1,0,0.5777854,1896 -30028,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,0,0.24492589,13238 -30030,COc1ccc(Oc2nccc(-c3ccccc3)c2C#N)cc1,0,0.695241,799 -30050,CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F,0,0.32647374,8465 -30069,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(Cl)cc1Cl,0,0.62663776,1384 -30071,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1,0,0.53072774,2624 -30093,COC(=O)c1cc(C#N)c(Oc2ccccc2)nc1C,0,0.46435067,3913 -30102,O=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1,0,0.57139343,1981 -30145,C[C@H](NC(=O)Cn1cncn1)c1ccccc1,0,0.18396412,17807 -30151,COc1cc(-n2ccnc2SC)c(Cl)cc1Cl,0,0.42647955,4911 -30153,Cc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.46625912,3866 -30161,Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1,1,0.26161554,12083 -30162,C=CCNc1nc(SC)nc2ccsc12,0,0.3336528,8159 -30192,CSc1nc(Cl)cc(N(CCO)CCO)n1,0,0.28654486,10531 -30196,Cc1cc(C)cc(NC(=O)c2ccccc2CC[N+](=O)[O-])c1,0,0.3236763,8588 -30197,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1,0,0.5850833,1813 -30217,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1,0,0.54052544,2472 -30218,CC(C)Oc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,0,0.35020256,7482 -30227,Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.34691447,7607 -30244,COC(=O)C(Cc1ccc(OC(=O)c2ccc(C)cc2)cc1)N1Cc2ccccc2C1=O,0,0.3503928,7469 -30269,Clc1cc(Cl)cc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1,0,0.2385896,13666 -30273,O=c1c2ccsc2ncn1Cc1ccc(Cl)cc1,0,0.44610137,4372 -30278,COc1ccc(Cn2cnc3sccc3c2=O)cc1,0,0.38791206,6108 -30279,O=c1oc(Nc2cccc(F)c2)nc2ccccc12,0,0.58997566,1763 -30282,Cc1nnsc1NC(=O)OCc1ccc(C(F)(F)F)cc1,0,0.22276594,14885 -30298,Cc1ccc(/C=N/n2c(-c3cccs3)n[nH]c2=S)cc1,0,0.28173155,10848 -30312,Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1C(C)c1ccccc1,0,0.46671933,3857 -30322,COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)c([N+](=O)[O-])c1,0,0.5680453,2026 -30331,CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl,0,0.16115354,19552 -30345,CCOC(=O)c1cnc2c(cnn2C)c1NCCC#N,0,0.29842988,9863 -30350,CCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F,0,0.18448125,17762 -30356,Cn1ncc2cc(NC(=S)NC(=O)c3ccccc3)ccc21,0,0.40771282,5479 -30365,NC(=S)Nc1cc2ccccc2c2ccccc12,0,0.60864913,1566 -30375,COc1ccc(CNC(=O)/C=C/c2ccc(OCCCF)cc2)cc1,0,0.50490004,3057 -30426,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(SCC(C)C)n1,0,0.30564576,9470 -30431,O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl,1,0.94109,27 -30436,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1C=CC(C(F)(F)Cl)=NCC1,0,0.27818167,11042 -30443,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)Cl)=NCC1,0,0.21452402,15475 -30450,CCOC(=O)C(C)N1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.45228127,4197 -30456,Cc1ccccc1CS(=O)(=O)c1snnc1C,0,0.3224146,8648 -30459,FC(F)(F)c1cc(C(F)(F)F)c2ccc(Oc3ccccc3)nc2n1,0,0.6257798,1390 -30465,Clc1ccccc1CSc1cc2c(nn1)-c1ccccc1CC2,0,0.4333067,4724 -30470,O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.3212212,8705 -30486,N#Cc1ccc(-c2ccccc2)nc1Sc1ccc(F)cc1,0,0.5650077,2078 -30487,O=S(Cc1ccc(Cl)cc1)CC(O)(c1ccccc1)c1ccccc1,0,0.41731855,5195 -30513,Cc1ccc(CONC(=O)/N=C/N(C)C)cc1,0,0.31015137,9242 -30521,CCCCOC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.48049232,3563 -30538,O=C(Nc1cccc(Cl)c1)N1CCSc2cc(Cl)ccc21,0,0.38447008,6212 -30555,O=C(Nc1cc2c(oc1=O)CCCC2=O)c1cccc(Cl)c1,0,0.5695704,2005 -30557,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Cl,0,0.5688673,2016 -30578,CC(=O)NCc1c(Cl)cccc1-n1cccc1,0,0.19160068,17234 -30579,O=C1CCN(C(=O)Nc2ccccc2Cl)N1,0,0.15989336,19657 -30597,CCC(=O)NNc1cccc(Cl)n1,0,0.25760913,12326 -30598,Cc1cc(C)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1,0,0.55783814,2197 -30608,COC(=O)Cc1c(O)ccn(Cc2ccc(F)cc2)c1=O,0,0.26451662,11899 -30612,CN(NC(=O)c1ccc(Cl)cc1)c1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.3014522,9707 -30647,O=c1[nH]n(-c2cccc(Cl)c2)c2ncccc12,0,0.43332988,4722 -30655,Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1,0,0.5150001,2873 -30659,O=C(NNc1cccc(Cl)n1)c1c(Cl)cccc1Cl,0,0.4293713,4834 -30660,CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1,0,0.15852882,19753 -30686,Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br,0,0.49369204,3279 -30702,Cc1ccc(C(=O)O/N=C(/c2nonc2N)N(C)C)cc1,0,0.32578588,8498 -30713,CCOC(=O)C1CCN(c2c([N+](=O)[O-])c(C(Cl)Cl)nn2-c2ccccc2)CC1,0,0.26910278,11602 -30724,CC(C)CC(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.48575872,3446 -30745,Cc1ccc(Nc2nc3nonc3nc2N(C)C)cc1,0,0.5390723,2493 -30754,CC(=O)N/C(=C/c1ccccc1)C(=O)NCCO,0,0.15554838,19960 -30756,CC(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.26396117,11931 -30757,O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1,0,0.6301905,1346 -30764,c1cncc(-c2nc3ccccc3[nH]2)c1,0,0.32954705,8331 -30777,CC(C)c1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2,0,0.5560581,2227 -30780,CCOc1ccccc1NC(=O)C(=O)NCC1CCCN1CC,0,0.23552503,13888 -30786,CC1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.57459027,1936 -30808,Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)cc1,0,0.15385197,20075 -30809,Cc1cccc(C)c1NC(=O)C(=O)NCCOc1ccc(Cl)cc1,0,0.4661637,3869 -30813,COc1ccc(N2CC(C(=O)OCC(=O)NCc3ccccc3)CC2=O)cc1,0,0.15608804,19918 -30815,C=CCn1c(SCC)nc2sc3c(c2c1=O)CCc1ccccc1-3,0,0.420628,5105 -30822,CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccco1,0,0.57095677,1988 -30826,Cc1cccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c1,0,0.31289613,9119 -30863,COc1ccc(-c2nsc(C(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccc(OC)cc3)c2N)cc1,0,0.75540847,457 -30906,Cc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.32173908,8687 -30926,CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccccc1,0,0.6060258,1594 -30934,CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccccc1Cl,0,0.5650017,2079 -30936,CC(C)CNC(=O)C(=O)NNC(=O)C1CCCCC1,0,0.107205726,22788 -30941,CCCOC(=O)C(C)n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.35689905,7203 -30969,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1,0,0.2817748,10846 -31000,Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1,0,0.22177246,14967 -31010,COc1ccccc1CNC(=O)c1ccc(SC)cc1OC,0,0.19958934,16648 -31011,Cc1cc(C)nc(/N=C(\N)Nc2ccc(C)c([N+](=O)[O-])c2)n1,0,0.497527,3206 -31013,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl,0,0.4397843,4540 -31030,CC(C)NC(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.2732979,11341 -31044,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(=S)N1,0,0.47525197,3657 -31046,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cccc(N)c1,0,0.468505,3818 -31064,CC(C)NC(=O)CSc1nc(Cc2cccs2)nc2ccccc12,0,0.28275546,10780 -31072,Fc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc32)cc1,0,0.2335947,14054 -31093,CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1,0,0.39459327,5888 -31105,CCc1ccc2c(c1)C1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2C(C)C,0,0.19954766,16654 -31121,O=C1c2cccc3cc(Br)cc(c23)C(=O)N1Nc1ccccc1,0,0.8363393,185 -31141,O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccc(Cl)cc1,0,0.2988433,9848 -31146,CC(C)N1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.15943718,19694 -31148,CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1,0,0.2688287,11625 -31150,Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F,0,0.24378231,13314 -31151,Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1,0,0.37114805,6664 -31153,CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCC(=O)OC,1,0.28905857,10384 -31158,COc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.18633631,17610 -31165,COc1ccccc1NCC(=O)N/N=C/c1cccnc1,0,0.34798786,7566 -31181,CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(NC(C)=O)cc1,0,0.3168727,8929 -31192,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)C(C)C)c1ccccc1,0,0.3880364,6100 -31194,Cc1cccc(C)c1NC(=O)CSc1nc(C)c(CC(=O)c2ccc(Br)cc2)c(C)c1C#N,0,0.67042536,1000 -31209,COC(=O)/C=C/C(=O)Nc1cccnc1,0,0.24970551,12883 -31213,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F,0,0.43095136,4803 -31219,C=CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.8192466,229 -31227,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,0,0.30057356,9751 -31228,O=C(COc1ccccc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1,0,0.42770478,4884 -31229,COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(F)cc1)C2=O,0,0.24283661,13381 -31247,CCOC(=O)C(NC(=O)CC)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F,0,0.17094004,18804 -31284,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccccc1Cl,0,0.42526186,4955 -31327,O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Cl)cc1,0,0.7776028,366 -31335,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1,0,0.4231034,5015 -31340,Cc1nc2sccc2c(=O)n1-c1cccc(Cl)c1,0,0.35040328,7468 -31347,CCCCCC(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1,0,0.41128695,5360 -31356,COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1,0,0.72022164,649 -31363,Cc1cc(OC(=O)c2ccc(Cl)cc2)cc(=O)n1C,0,0.37443852,6551 -31367,COC(=O)COc1ccc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(OC)cc1,0,0.5236453,2728 -31381,C/C(=N\NC(=O)c1cccc(C)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.35655797,7221 -31397,CCOC(=O)c1cc(C(C)=O)n2ccccc12,0,0.14847213,20451 -31398,CCc1c(O)cc(-c2cccnc2)n(-c2ccccc2)c1=O,0,0.3991804,5726 -31403,CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2,0,0.45186013,4207 -31420,COc1cc(C2C(C(=O)OCCC#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc(OC)c1OC,0,0.6346895,1294 -31450,Cc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1,0,0.8445894,160 -31471,CCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.13216665,21529 -31480,COC(=O)c1onc(-c2c(C)cc(C)cc2C)c1C(=O)OC,0,0.54819673,2335 -31484,O=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1,0,0.6720442,987 -31523,CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC,0,0.3965665,5814 -31524,CCCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC,0,0.25521302,12507 -31559,Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCCC3)c1,0,0.3421387,7817 -31598,CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.2373503,13757 -31612,O=C(NCc1ccco1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.3147131,9035 -31651,C=CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1C,0,0.36534193,6902 -31652,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CC,0,0.2498893,12867 -31653,COCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.07442224,23714 -31661,CC(C)NC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.076738566,23671 -31668,CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.5344148,2562 -31690,CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O,0,0.088576965,23405 -31693,C=CCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O,0,0.10943692,22685 -31703,O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccn1,0,0.4923915,3303 -31715,CC(C)CCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.2159339,15374 -31722,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.46082795,4003 -31731,CCCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O,0,0.07896342,23625 -31745,COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1,0,0.546412,2366 -31767,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1,0,0.10249968,22967 -31770,NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1C(=O)c1ccccc1,0,0.121513024,22138 -31777,Cc1ccc(NC(=S)NNC(=O)c2nn(C)c(C)c2Cl)cc1,0,0.38967687,6056 -31793,CCOc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1,0,0.0735833,23732 -31830,Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.36232582,7016 -31875,Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O,0,0.24165665,13458 -31878,COc1ccc(CCNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1,0,0.3433107,7770 -31886,Cc1nn(C)c(C)c1/C=N/NC(=O)c1csc2ccccc12,0,0.68869656,846 -31889,CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC,0,0.3968868,5807 -31892,CCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC,0,0.50072426,3141 -31898,CCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC,0,0.32528615,8520 -31902,Cc1cccc(NC(=O)/C=C/c2cccs2)n1,0,0.53796035,2511 -31905,CCOc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1CCOC,0,0.2768903,11120 -31911,COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.4402783,4525 -31925,COc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1,0,0.5170197,2831 -31939,O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1Cl,0,0.48788926,3397 -31942,O=C(Nc1ccccc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1,0,0.1468488,20576 -31999,COCCCNC(=O)C(=O)NCCCOC(C)C,0,0.25951642,12197 -32000,CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.16274004,19434 -32024,CCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1,1,0.2550374,12520 -32037,O=C(Nc1ccccc1)O/N=C/c1ccncc1,0,0.50057256,3143 -32038,COC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12,0,0.17511037,18498 -32040,CCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1,0,0.86742675,112 -32041,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.16161756,19520 -32048,CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.5626194,2111 -32050,CCn1c(/C=C2\C(=O)N(C)c3ccccc32)nc2ccccc2c1=O,0,0.7479891,496 -32051,CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1,0,0.4893163,3371 -32057,CCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N,0,0.5101844,2970 -32073,CCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.28918016,10368 -32078,Fc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1,0,0.53432775,2566 -32079,COc1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1OC,0,0.13495286,21355 -32100,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O,0,0.3298768,8316 -32125,CCOC(=O)c1c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C,0,0.3995294,5717 -32128,Cc1ccc(C)c(N/C=C(\C#N)c2nc3ccccc3o2)c1,0,0.7674533,405 -32156,COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,0,0.2714351,11460 -32180,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2s1,0,0.76401454,417 -32199,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl,0,0.6817362,902 -32202,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(N)=O,0,0.6044835,1608 -32246,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC,0,0.81513095,241 -32260,Cc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1,0,0.39561665,5849 -32264,C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1,1,0.73903376,543 -32265,C=CCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,0,0.3480324,7564 -32269,CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1,0,0.06784152,23810 -32271,COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)c1,0,0.5790351,1882 -32288,CC(O)C(=O)N/N=C/c1cccc(Cl)c1Cl,0,0.5092129,2984 -32308,C(=C/c1ccccc1)\C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.56665206,2047 -32335,CCOc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.1645858,19294 -32343,CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.78561604,337 -32349,O=C(Nc1cccc(Cl)c1Cl)c1ccc(-c2ccccc2)cc1,0,0.6198754,1445 -32358,CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.26952755,11575 -32360,CNC(=S)NNC(=O)Cc1ccccc1,0,0.33038267,8289 -32370,COc1ccccc1CN(C(=O)Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.16923687,18933 -32385,Cc1c(C(=O)NCCSCc2ccccc2Cl)cccc1[N+](=O)[O-],0,0.30689737,9403 -32393,O=C(Cc1ccccc1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1,0,0.3434294,7764 -32405,Cc1ccccc1C(=O)/C=C1/c2ccccc2CC(C)(C)N1C,0,0.6762666,941 -32413,Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1,0,0.48411852,3491 -32422,CCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12,0,0.23455802,13969 -32438,COc1ccc(C(OC(=O)c2cccs2)C(=O)NCC2CCCO2)cc1,0,0.1593289,19700 -32440,CC(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.224193,14763 -32441,COc1cc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc(OC)c1,0,0.6582767,1088 -32451,CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccccc1,0,0.38985038,6052 -32475,CCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1,0,0.4226786,5030 -32493,COc1ccc(NC(=O)c2sc(NC(=O)COc3ccccc3)nc2C)cc1,0,0.41215456,5342 -32505,O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCc2ccccc21,0,0.29941487,9825 -32518,COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc(C)c3)c(=O)c2c1C,0,0.54754394,2343 -32544,Cc1ccccc1NC(=O)C(=O)NCc1ccccn1,0,0.16581556,19198 -32577,COCCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3,0,0.64195263,1227 -32578,CN(C(=O)CCc1nc2ccccc2s1)c1ccccc1,0,0.27191928,11430 -32588,CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccco1,0,0.6585134,1087 -32594,Cc1ccccc1Nc1nnc(C)c(=O)n1N,0,0.32517588,8523 -32602,Cc1ccc(C)c(NC(=O)C2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1,0,0.40853068,5446 -32613,COc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.14130543,20949 -32635,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(CC(C)C)C(=O)NCC2CCCO2)cc1,0,0.0802068,23597 -32640,C=CCn1c(SCC(=O)c2cccs2)nc2ccccc2c1=O,0,0.2843617,10674 -32649,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.30256063,9639 -32654,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1,0,0.4027506,5617 -32674,O=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1ccc(F)cc1,0,0.11016059,22647 -32675,Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1,0,0.5433714,2423 -32678,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NCC(C)C)cc1,0,0.24692103,13077 -32705,Clc1ccc(-n2nnnc2CN2CCCCC2)cc1Cl,0,0.2903759,10303 -32726,C/C(CC1CC(COCCC(C)C)OC1=O)=N\NC(N)=S,0,0.39035636,6033 -32743,CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1,0,0.61317444,1521 -32762,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1,0,0.26984578,11561 -32778,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1,0,0.51214516,2926 -32810,CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1,0,0.6598867,1076 -32814,CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1,0,0.41231614,5337 -32830,CCCCn1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O,0,0.23580365,13868 -32836,COc1ccccc1NC(=O)CSc1nc2ccccc2cc1Cc1ccccc1,0,0.5689528,2012 -32869,Cc1c(N2C(=O)/C(=C/c3ccccc3)SC2=S)c(=O)n(-c2ccccc2)n1C,0,0.31415576,9061 -32900,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21,0,0.3378486,7989 -32914,O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1,0,0.6118337,1533 -32917,COc1ccc(OC)c(C(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1,0,0.5117456,2940 -32918,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.19209379,17198 -32944,CC(C)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.3997688,5708 -32949,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c([N+](=O)[O-])cc1OC,0,0.39532524,5863 -32950,Cc1cc(C)cc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.17532222,18484 -32952,COc1ccc(N=Nc2nc3ccc(Br)cc3n2C)cc1,0,0.6015638,1641 -32964,CCOc1ccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)cc1,0,0.34661803,7618 -32967,Cc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)/C=C\C(=O)O)CC1,0,0.3055548,9475 -33035,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2,0,0.19820485,16755 -33036,Cc1ccc(-n2nnnc2SCC(=O)NNC(=O)c2ccco2)c(C)c1,0,0.123768896,22002 -33040,O=C1CC(NNc2ccccc2)C(=O)N1c1cccc(Cl)c1,0,0.19654194,16854 -33041,CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,0,0.51169276,2942 -33043,Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)NCc2cccnc2)cc1,0,0.56557405,2067 -33108,O=C(NCc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.29395363,10108 -33111,COc1ccc(OCCCC(=O)NCc2ccco2)cc1,0,0.20834292,15950 -33116,Cc1cccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)c1,0,0.46116936,3993 -33117,COc1ccccc1CC(=O)Nc1cc2oc3ccccc3c2cc1OC,0,0.5090795,2989 -33123,COc1ccc2nc(N3C(=O)CC(Cc4ccc(Cl)cc4)C3=O)sc2c1,0,0.29403105,10105 -33153,S=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1,0,0.3529792,7366 -33167,Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)c3cccs3)n12,0,0.36717045,6820 -33183,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(O)cc1O,0,0.70255744,754 -33185,CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.18498503,17711 -33198,COC(=O)c1ccc(NC(=S)N2CCN(Cc3cccc(C)c3)CC2)cc1,0,0.2927114,10175 -33213,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.35421458,7321 -33215,O=C(N/N=C/c1ccsc1)c1cc(O)cc(O)c1,0,0.67108303,995 -33234,Cn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.23738788,13753 -33250,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1,1,0.6472496,1180 -33253,COc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1,0,0.2127893,15623 -33254,Cc1cc2c(C)ccc(C)c2nc1SCC(=O)c1cccs1,0,0.59134364,1750 -33258,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)COc2cccc(C)c2)cc1,0,0.21798632,15232 -33272,C=CCOc1cccc(CNn2cn[nH]c2=S)c1,0,0.11798427,22305 -33288,COc1ccc(-c2nc3scc(-c4ccc(OC)c(OC)c4)c3c(=O)o2)cc1,0,0.78302014,345 -33292,CC(NC(=O)c1ccc(F)cc1)c1ccccc1,0,0.24621214,13131 -33308,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)cc1,0,0.39544287,5854 -33330,CC(C)OCCCNC(=O)C(=O)NCCCOC(C)C,0,0.21322401,15588 -33341,CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc2c(c1)OCCO2,0,0.27863544,11019 -33346,COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)cc(Br)c1O,0,0.4230147,5018 -33360,Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1,0,0.3979192,5773 -33364,CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCCC1,0,0.22893149,14395 -33393,O=C(Nc1ccccc1)NC1(C(=O)NCc2cccs2)CCCCC1,0,0.19560489,16920 -33395,Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1,0,0.19872946,16720 -33399,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.30996737,9253 -33412,Cn1c(SCc2ccccc2Cl)nc(C(F)(F)F)cc1=O,0,0.24014486,13550 -33414,NC(=O)c1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O,0,0.34158236,7843 -33417,Clc1ccccc1SCc1nc2ccccc2[nH]1,0,0.53775895,2512 -33429,C=CCNCC(=O)NN=C(c1ccccc1)c1ccccc1,0,0.53434825,2564 -33431,N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.27757412,11080 -33436,Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)c(Cl)c1,0,0.613358,1520 -33478,Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1,0,0.34054124,7894 -33520,O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1,0,0.24928412,12911 -33543,O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1,0,0.3987063,5745 -33547,CNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.18297222,17880 -33548,COC(=O)Nc1sc2nc(C)cc(C)c2c1-n1cccc1,0,0.5318213,2609 -33558,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1,0,0.29430354,10090 -33565,O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1Cl,0,0.3206729,8741 -33568,Cc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1,0,0.47296876,3723 -33569,O=C(NC(=S)Nc1cccc2cccnc12)c1ccccc1,0,0.6600252,1074 -33598,N#CCSc1ccsc1C(=O)Nc1ccc(F)cc1,0,0.291487,10239 -33617,CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.18926388,17407 -33622,COC(=O)c1sccc1OC(C)C(C)=O,0,0.21802628,15229 -33625,Clc1ccc(-c2nnsc2SCc2ccccc2)cc1,0,0.33542523,8080 -33628,CCOC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,0,0.34306464,7782 -33664,CC(Oc1cccc(F)c1)C(=O)/C=C\N(C)C,0,0.29357558,10134 -33683,FC(F)(F)c1cccc(Cn2nnnc2-c2cccc(C(F)(F)F)c2)c1,0,0.40816462,5461 -33691,Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1,0,0.5547309,2244 -33697,Cc1snc(SCC(=O)c2ccc(Cl)cc2)c1C#N,0,0.55718046,2214 -33704,O=C(NNC(=O)C1CCN(Cc2cccc(F)c2)CC1)c1cccc(Cl)c1,0,0.13906421,21091 -33717,c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1,0,0.31197953,9160 -33755,COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccc(C)cc1)=N2,0,0.5467593,2360 -33774,O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F,0,0.47439408,3676 -33777,O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccccc1,0,0.31559607,8989 -33786,O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)cc1Cl,0,0.71333325,685 -33810,Clc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1,0,0.2473573,13046 -33828,O=C(NO)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.2373761,13754 -33832,CCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.36102334,7049 -33837,C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.64092433,1236 -33845,Cc1ccn2c(C(=O)CSc3ccccc3Cl)c(C)nc2c1,0,0.4663201,3864 -33866,Cn1c(-c2ccc[nH]c2=O)nc2cc(Cl)ccc21,0,0.48215422,3536 -33899,Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1,0,0.6286172,1361 -33928,O=C(Nc1ccccc1)OC(CN1CCCCC1)C(F)(F)F,0,0.24112776,13494 -33929,Cc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1,0,0.5641981,2091 -33942,O=[N+]([O-])c1ccc(C2CCCC/C2=N/OCc2ccccc2F)c([N+](=O)[O-])c1,0,0.6175124,1471 -33947,Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1,0,0.250593,12815 -33952,COc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.49700433,3220 -33955,O=C(OCc1cnc(Cl)s1)c1ccccc1Cl,0,0.29295665,10161 -33963,CCOC(=O)/C(C#N)=C\N(C)C,0,0.33796552,7982 -33966,CON/C=C(\C=Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.4557122,4110 -33977,C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,0,0.4526024,4187 -33979,Cc1cc(C)c2c(-n3cccc3)n[nH]c2n1,0,0.43945432,4549 -33992,CN(C)C(=C(C#N)C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.30154034,9702 -33994,O=C(c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccn2)c(N2CCOCC2)s1,0,0.67415637,965 -33997,C#CCONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.24144693,13473 -34010,O=C(NNS(=O)(=O)c1ccccc1)c1sccc1-n1cccc1,0,0.3154382,8993 -34011,Cc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1,0,0.25046661,12823 -34019,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccccc3)sc2n1,0,0.55030125,2304 -34025,CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C,0,0.4610403,3998 -34042,O=C(c1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1,0,0.6107747,1548 -34058,O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccccc1,0,0.5895256,1765 -34068,Cc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1,0,0.7037633,745 -34070,Cc1ccn2c(C(=O)CSc3ccc(Cl)cc3Cl)c(C)nc2c1,0,0.55709165,2215 -34075,O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1cccc(Cl)c1,0,0.44780025,4328 -34084,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1,0,0.15332276,20116 -34107,COC(=O)C(Cc1ccc(OC(=O)c2ccccc2Cl)cc1)N1Cc2ccccc2C1=O,0,0.36712506,6821 -34122,COC(=O)C(Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1)N1Cc2ccccc2C1=O,0,0.36874235,6760 -34139,COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1,0,0.6205011,1439 -34148,COc1ccc(S(=O)(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1,0,0.6139973,1512 -34156,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1,0,0.602753,1628 -34191,O=C(O)Cc1ccc2ocnc2c1,0,0.1258563,21904 -34200,CCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.2413664,13479 -34204,Clc1ccc(-c2nnc3c4ccccc4nc(N4CCOCC4)n23)cc1Cl,0,0.42168465,5074 -34210,COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1,0,0.15829268,19764 -34214,O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1,0,0.18144889,18001 -34219,O=C(c1ccc(F)cc1)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,0,0.26207522,12051 -34223,Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)sc2n1,0,0.6526952,1136 -34227,CCCCCC(=O)Nc1cc2[nH]c(=O)cc(COC)c2cc1C,0,0.27982572,10971 -34233,Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,0,0.21026781,15808 -34246,Cc1ccc(Sc2cc(C(F)(F)F)nc(N(C)C)n2)cc1,0,0.4999006,3154 -34247,O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1,0,0.18229623,17933 -34250,CN(C)c1nc(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1,0,0.36140776,7036 -34254,Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22432742,14750 -34256,COc1ccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1,0,0.7670018,406 -34264,C=CCNC(=O)c1csc(-c2ccccc2)n1,0,0.26118037,12103 -34269,Cc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1,0,0.4988531,3182 -34272,CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC,0,0.32966316,8326 -34298,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1,0,0.3469677,7602 -34315,CC(C)Nc1nc(Oc2ccc(Cl)cc2)cc(C(F)(F)F)n1,0,0.3367519,8033 -34316,CC(C)Nc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,0,0.35436347,7317 -34332,CN(C)c1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)n1,0,0.61693794,1477 -34362,CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,0,0.7279761,605 -34378,C=CCN1CCN(Cc2cnc(Cl)s2)CC1,0,0.2626588,12019 -34382,N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1,0,0.57164186,1978 -34401,CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1,0,0.5603122,2145 -34405,CN(C)C(=O)c1noc2cc([N+](=O)[O-])ccc12,0,0.2997779,9801 -34418,O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.37326366,6590 -34422,CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1/C=C/N(C)C,0,0.47516072,3661 -34425,COC(c1ccccc1)c1c(-c2ccccc2)nn(C)c1Cl,0,0.5161514,2852 -34426,O=[N+]([O-])c1cccc(C(=Nc2ccccc2Cl)NO)c1,0,0.36593923,6875 -34439,COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccc(F)cc1Cl,0,0.6313026,1333 -34444,O=C(NNC(=O)c1cccs1)Nc1cccc(Cl)c1,0,0.2721757,11418 -34468,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1OC,0,0.43949857,4548 -34479,CCc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(C(C)(C)C)cc4)nnc3c2c1,1,0.34244886,7805 -34483,CSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1,0,0.3786412,6405 -34485,COc1ccc(Nc2nccc(OC)c2C#N)cc1,0,0.58916134,1768 -34527,CC(=N\Nc1ccccc1)/C(=N/O)C(=O)Nc1ccccc1,0,0.36946866,6728 -34529,CCS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)c(Cl)c1Cl,0,0.49984187,3156 -34530,CCOC(=O)c1c(-c2ccc(F)cc2)cn2ccccc12,0,0.31533867,8999 -34532,Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1,0,0.7172438,670 -34547,CN(C(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\O)C(F)(F)F)c1ccccc1,0,0.28075436,10908 -34552,Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1,0,0.49986413,3155 -34568,Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)cc1C,0,0.17356811,18605 -34582,O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.586355,1801 -34588,CC(C)NC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,0,0.34546134,7661 -34609,Cc1ccc(C(=O)CC2SC(N)=NC2=O)cc1,0,0.1765027,18388 -34613,COc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1,0,0.55072737,2300 -34639,Cc1cc(C)c(S(C)(=O)=O)c(S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.4331156,4731 -34649,Clc1cc(Cl)cc(Nc2ncn[nH]2)c1,0,0.28321168,10754 -34663,COCc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1,0,0.35350212,7347 -34677,COc1cccc(-c2nnc(-c3cc4c(C(F)(F)F)nn(C)c4s3)o2)c1,0,0.5299666,2630 -34679,Cc1cccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc12,0,0.5246507,2710 -34682,CCOc1cnc(-c2ccc(OC)cc2)o1,0,0.29075336,10279 -34683,N#CC(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F,0,0.6739372,966 -34709,O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)c(Cl)c1,1,0.6678811,1016 -34730,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4c(C)cc(C)cc4cc3c2N)n1,0,0.65774196,1092 -34731,CCn1c(C)[n+](CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21,0,0.50824136,3004 -34739,CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccccc3)n2)cc1,0,0.4554519,4114 -34744,COc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccco1)=N2,0,0.76682013,408 -34750,C=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C,0,0.25670704,12399 -34774,C=CCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,0,0.28504515,10630 -34784,Cc1cccc(Oc2ncnc3oc(-c4ccccc4)cc23)c1C,0,0.7350019,563 -34789,COc1ccc(/C=N/NC(=O)c2sccc2OCc2ccc(F)cc2)cc1OC,0,0.6996045,771 -34790,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(N(C)C)n1,0,0.4500913,4264 -34816,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.24269846,13387 -34817,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)c2cc(S(=O)(=O)CC)ccc2O1,0,0.24351908,13334 -34819,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1,0,0.36830702,6781 -34822,CC(C)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0,0.31895956,8817 -34833,COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl,0,0.27207786,11422 -34835,C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1,0,0.17813638,18253 -34842,COc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1,0,0.46177158,3978 -34864,O=C(NNC(=O)c1sccc1-n1cccc1)c1ccc(Cl)cc1,0,0.37172723,6648 -34865,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.2331939,14088 -34873,CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1ccccc1,0,0.21479712,15452 -34880,Cn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S,0,0.12223385,22099 -34935,COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4)c(C)c(C)cc32)c1,0,0.52982163,2634 -34942,Oc1sc(C=Nc2ccccc2)c2ccccc12,0,0.7323751,572 -35024,O=S(=O)(c1ccccc1Cl)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,0,0.3353547,8083 -35047,O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.30174723,9688 -35052,O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccc(Cl)cc1,0,0.3684178,6776 -35057,Oc1sc(C=Nc2ccc(F)cc2)c2ccccc12,0,0.70406455,744 -35064,CC(Oc1ccccc1)c1ccnn1S(=O)(=O)c1ccccc1,0,0.27129582,11468 -35070,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2cccc(Cl)c2)c1,0,0.37695482,6458 -35077,CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1,0,0.28737348,10483 -35082,CN1CC(c2ccccc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12,0,0.6432732,1216 -35104,Nc1nc(Br)c2c(F)cccc2c1-c1ccc(Cl)cc1,1,0.7498078,491 -35105,N#CC(c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.3277304,8407 -35113,CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC,0,0.31434023,9053 -35125,CCCCC(=O)Nc1ccnc(-c2cccnc2)n1,0,0.21222422,15663 -35129,Cc1ccccc1S(=O)(=O)c1c(C)cc(-c2ccccc2)[nH]c1=O,0,0.5506254,2301 -35144,O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1,0,0.4509952,4233 -35188,Cc1nn(C)c(Cl)c1NC(=O)OCc1ccc(Cl)cc1Cl,0,0.3630523,6988 -35205,CNc1c([N+](=O)[O-])cnn1-c1ccccc1Cl,0,0.37675926,6465 -35215,CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1,0,0.24183631,13448 -35216,CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.26052603,12142 -35226,Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1,0,0.31778422,8875 -35230,Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccc(F)cc1,0,0.18982011,17362 -35243,CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.31491947,9023 -35245,COC(=O)c1scc(C)c1NC(=O)Cc1ccccc1,0,0.25695375,12383 -35255,O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1,0,0.15722086,19839 -35280,CNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O,0,0.30566493,9469 -35282,O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1ccccc1,0,0.55112743,2295 -35284,COc1cc2ncnc(NCc3ccc(C)cc3)c2cc1OC,0,0.56911826,2009 -35291,Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1,1,0.6734784,971 -35307,O=C(Nc1ccc(Br)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.36132917,7039 -35347,O=[N+]([O-])c1cn(Cc2ccc(Cl)cc2)cn1,0,0.35955858,7106 -35350,CCCOc1ccc(CCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.3450826,7683 -35354,Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1,0,0.7123971,689 -35357,COc1cc([N+](=O)[O-])cc(CN2CCCCC2)c1O,0,0.40428567,5571 -35358,O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1C(=O)c3ccccc3C1=N2,1,0.7367889,559 -35364,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.26222292,12046 -35373,CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1,0,0.37042022,6698 -35378,CSc1nc(C)c2c(n1)N(c1ccc(C(C)C)cc1)CC2,0,0.50957614,2976 -35389,Cc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1,0,0.28843814,10423 -35390,CC(/C=C/c1ccccc1)=N\NC(N)=S,0,0.74941015,493 -35411,O=C1NCCCC1C(=O)N/N=C/c1ccccc1,0,0.360149,7089 -35450,O=[N+]([O-])c1ccccc1/C=C/CN1CCCCC1,0,0.44943243,4279 -35453,Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1,0,0.61280864,1525 -35456,CC(CN1CCN(c2ccccc2)CC1)c1ccccc1,0,0.3373706,8009 -35469,CCOC(=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1CC(=O)OCC,0,0.5341942,2570 -35473,N#C/C(=N/Nc1ccccc1F)C(=N)N1CCOCC1,0,0.22477339,14713 -35503,Cc1c(C(=O)NN2CCN(C)CC2)cccc1[N+](=O)[O-],0,0.31743833,8898 -35540,CCC(=O)NC(=S)Nc1ccccc1F,0,0.3522161,7391 -35569,N#CCC(=O)NN=C1CCCCCCCCCCC1,0,0.27936763,10992 -35575,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1,0,0.36897063,6752 -35580,COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.28368938,10718 -35608,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1,0,0.26538262,11848 -35610,NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1,0,0.3060876,9452 -35637,Cc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-],0,0.33548847,8077 -35644,CCOC(=O)C1CCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1,0,0.32664323,8450 -35651,Cc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccco1,0,0.56618726,2057 -35665,C#CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.17717156,18319 -35679,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,0,0.38489056,6195 -35687,CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.26174703,12077 -35690,Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1nccs1,0,0.3919681,5971 -35723,CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.37375844,6569 -35727,CC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1,0,0.3603187,7080 -35766,c1ccc(-c2csc3ncnc(-n4cnc5ccccc54)c23)cc1,0,0.64947385,1168 -35789,COc1ccc(NC(=O)ON=C2c3ccccc3-c3ccccc32)cc1,0,0.69329387,813 -35799,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1,0,0.20283137,16377 -35806,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=S)NC1(O)C(F)(F)F,0,0.3567594,7214 -35812,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-],0,0.2782614,11034 -35818,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.10137865,23026 -35833,Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.4170906,5205 -35837,CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,0,0.43928596,4552 -35838,NC(=S)Nc1cccc2cc3ccccc3cc12,1,0.58094865,1865 -35839,O=C(Nc1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1,0,0.31584027,8979 -35851,Oc1[nH]c2ccccc2c1N=Nc1ccc(C(F)(F)F)cn1,0,0.5009202,3138 -35896,Cc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.35645607,7227 -35911,COc1ccc(OC)c(Nc2nc3nonc3nc2N2CCCCC2)c1,0,0.42778373,4880 -35914,COc1ccc(OC)c(NC(=S)NN2CCN(C)CC2)c1,0,0.28555006,10601 -35919,Cc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1,0,0.68477476,879 -35932,O=C(NCCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1,0,0.23500697,13934 -35960,N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.18329902,17855 -35966,COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1,0,0.30237406,9654 -35970,CC1(CC(=O)N/N=C/c2cc(Br)c(O)cc2O)OCCO1,0,0.75105995,483 -35973,Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1,0,0.7901864,319 -35984,O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.4173475,5194 -35990,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O,0,0.3418244,7837 -36007,COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1,1,0.85836893,130 -36012,COc1cc(C(=O)NNC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.2343542,13986 -36050,Cc1cc(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1,0,0.23632774,13834 -36088,Oc1[nH]c2ccccc2c1/C=N/N1CCCCC1,0,0.3751425,6532 -36100,COc1ccccc1OCCNc1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.40330258,5594 -36109,COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1,0,0.3846918,6202 -36124,O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccccn1,0,0.6717055,989 -36132,Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1,0,0.76204956,425 -36140,O=C(CNC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1,0,0.19103359,17284 -36149,COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.41643772,5223 -36158,Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-],0,0.5938354,1710 -36159,Cc1ccc(N2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1,0,0.6462459,1184 -36168,COc1ccc(OC)c(NC(=S)NN2CCOCC2)c1,0,0.24247408,13400 -36171,Cc1ccc(NC(=S)N2CCOCC2)c(C)c1,0,0.07648212,23679 -36188,COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.39033964,6035 -36189,COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(C)cc1C,0,0.25997055,12175 -36197,Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1,0,0.35490528,7295 -36222,CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1,0,0.43437544,4694 -36231,C=CCCCCCCCCC(=O)NN,0,0.31744698,8897 -36238,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NCCO,0,0.33965665,7922 -36253,CC(C)(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,0,0.3031259,9603 -36256,CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1,0,0.40052146,5684 -36258,COc1ccc(NC(=S)NCC2CCCO2)c(OC)c1,0,0.17826177,18241 -36262,CC(=O)NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O,0,0.2820075,10833 -36285,CCc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1,0,0.6743201,963 -36286,COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.45275435,4179 -36291,N#C/C(=C/c1ccc(C(=O)O)cc1)C(=O)NCc1ccccc1,0,0.24642463,13118 -36302,CCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21,0,0.18570317,17655 -36361,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2,0,0.58689344,1795 -36364,CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC,1,0.38731188,6121 -36368,O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(Cl)c1,0,0.50694585,3026 -36376,Cc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,0,0.5914922,1749 -36380,CCCC/C(O)=C/c1nc2ccccc2[nH]c1=O,0,0.48061597,3561 -36393,COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccccc2)cs1,1,0.543159,2428 -36402,CCOC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,0,0.2911888,10250 -36405,CCC(CC)NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.26764682,11694 -36411,CC1CN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1,0,0.58465606,1817 -36413,CCC(=O)NC(=S)Nc1ccccc1OC,0,0.40125278,5667 -36417,C=CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1,0,0.69800174,780 -36420,COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)O,0,0.24354614,13331 -36426,COc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.57414836,1941 -36429,Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.30999133,9251 -36444,O=C1OC(Oc2ccccc2)(c2ccccc2)c2ccccc21,0,0.6443641,1206 -36448,O=C(/C=C\NCC(=O)c1ccccc1)c1ccc(F)cc1,0,0.3256836,8501 -36463,Oc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1,0,0.6163666,1483 -36473,COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1,0,0.24597418,13150 -36476,O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.310821,9220 -36481,Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1,0,0.56633997,2055 -36489,Cc1cc(C)nc(N/C(=N/S(=O)(=O)Cc2ccccc2)Nc2ccccc2)n1,0,0.400899,5677 -36509,Cc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.27489352,11253 -36512,CC(C)CCNC(=S)Nc1ccc(F)cc1,0,0.29971892,9804 -36516,COc1cccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1,0,0.6522368,1141 -36523,COc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cccc1C,0,0.7060598,726 -36525,O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1,0,0.23754586,13739 -36543,O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1,0,0.73783535,549 -36560,CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1,0,0.69344085,812 -36562,CCCCCCCCC(=O)N/N=C/c1ccccn1,0,0.6799341,912 -36565,CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1,0,0.285168,10623 -36577,O=C(N/N=C/c1ccc(F)cc1)c1ccc(Br)cc1,0,0.6803991,909 -36593,Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1C,0,0.37442318,6552 -36631,CCOc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1,0,0.2825328,10791 -36637,Cc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.4223457,5046 -36642,CCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.5133941,2899 -36651,Cc1ccc2c(c1Br)/C(=N/N1C(=O)c3ccccc3C1=O)C(=O)N2,0,0.67436564,962 -36679,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCCCC3)c2c1C#N,0,0.48647287,3435 -36681,Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1,0,0.2328534,14114 -36697,COc1ccc(C(=O)NC(=S)NCCO)cc1Br,0,0.3478021,7575 -36702,Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-],0,0.48604032,3439 -36721,CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)CCCC3,0,0.21984744,15102 -36737,O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,0,0.3241196,8561 -36745,Cc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc1,0,0.45432708,4140 -36763,O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,0,0.4848,3470 -36764,COc1ccc(C(=O)NC(Nc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.28439927,10669 -36832,CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S,0,0.5685337,2020 -36893,COc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(OC)c(OC)c4)nnc3c2c1,0,0.39138088,5992 -36919,O/N=C/c1cc(Br)ccc1OCc1ccccc1F,0,0.5576595,2200 -36943,COC(=O)c1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(C(=O)OC)c1,0,0.5171343,2829 -36975,COc1ccccc1/C=C1\SC(=S)N(Nc2nc(C)cc(C)n2)C1=O,0,0.6797705,914 -36979,O=C(COc1ccccc1)NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl,0,0.1379749,21165 -36980,O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1,0,0.75103724,484 -36983,Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)Nc1ccccc1,0,0.2520052,12731 -36986,COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1,0,0.4243311,4976 -36987,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1,0,0.1180564,22299 -36998,CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.1304932,21636 -37006,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.32314155,8606 -37014,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)c3ccccc3C2=O)c1,0,0.23253766,14143 -37016,Cc1cc(-c2ccccc2)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1,1,0.30912232,9294 -37024,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.312511,9135 -37046,Cc1cccc(-n2nc([N+](=O)[O-])c(=NCc3cccnc3)n2O)c1,0,0.4106868,5383 -37048,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)cc1,0,0.5735965,1951 -37058,COc1ccc(NS(=O)(=O)c2ccc(OC)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1,0,0.38989294,6051 -37086,COc1cc(NC(=S)NN2CCOCC2)cc(OC)c1,0,0.2846881,10651 -37130,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)c1,0,0.34097984,7873 -37131,COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1,0,0.27816686,11044 -37146,O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.36427754,6936 -37174,COc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1,0,0.08957838,23380 -37178,COc1cc(NC(=S)Nc2cccnc2)cc(OC)c1OC,0,0.46907976,3803 -37180,CC1CCCCN1c1cc(C#N)c(C#N)cc1[N+](=O)[O-],0,0.42592227,4929 -37190,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.2901476,10313 -37195,O=C(CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1,0,0.22337715,14838 -37199,CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.36629903,6855 -37201,Cc1ccc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1C,0,0.19315475,17108 -37204,N/C(=N\OC(=O)CCc1ccccc1)c1cccc(Br)c1,0,0.21758457,15255 -37207,Cc1ccc(CNC(=O)c2ccccc2CCc2ccccc2)cc1,0,0.35610655,7242 -37211,CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.117887124,22309 -37229,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.5501003,2309 -37232,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c(C)c1,0,0.5424371,2442 -37234,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21,0,0.21452546,15474 -37247,COc1ccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)cc1,0,0.31479898,9028 -37257,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1,0,0.3129948,9114 -37280,CCCCC(CC)COC1(c2ccccc2)OC(=O)c2ccccc21,0,0.3402592,7906 -37299,CCNc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1[N+](=O)[O-],0,0.23167206,14203 -37301,Cc1cccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.5300262,2629 -37329,CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1,0,0.1900695,17350 -37330,COc1ccc2nc(N/C(N)=N/C(=S)Nc3cccc(C)c3)nc(C)c2c1,0,0.7878674,324 -37335,COCC(=O)Nc1cc([N+](=O)[O-])ccc1C,0,0.24146356,13472 -37343,NC(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1,0,0.20160253,16481 -37356,Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O,0,0.39322433,5931 -37376,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1,0,0.4655145,3880 -37394,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,0,0.40033638,5693 -37395,O=c1[nH]n(-c2ccc(Cl)cc2)c(=O)c(Cl)c1Cl,0,0.54731154,2348 -37397,Cc1ccc(SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.24582739,13160 -37425,O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1F,0,0.32269,8635 -37440,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,1,0.7525175,470 -37446,Cc1ccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1,1,0.6539066,1120 -37449,Cc1[nH]nc(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(F)cc1,0,0.6226075,1418 -37459,COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC,0,0.50279325,3100 -37462,Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cn2)cc1C,0,0.31877756,8827 -37468,CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1,0,0.14543384,20667 -37470,CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1,0,0.22916864,14375 -37471,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.19438054,17011 -37475,CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCC)c([N+](=O)[O-])c3)cc2)CC1,0,0.3185064,8840 -37484,Fc1cccc(NC(=S)Nc2ccc(Br)cc2)c1,0,0.2967469,9966 -37489,S=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl,0,0.5704708,1993 -37494,CC1CCN(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)CC1,0,0.10796678,22755 -37499,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccn1,0,0.38972422,6055 -37509,COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1O,0,0.59240067,1734 -37559,CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N)=NC2=O)cc1C,0,0.64411706,1207 -37570,COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1,0,0.5646274,2085 -37571,COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1,0,0.49511993,3252 -37586,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1,0,0.282951,10767 -37588,O=C(NNC(=O)C1CCCO1)c1ccccc1Cl,0,0.2462202,13130 -37591,CCC(C)NC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1,0,0.17027676,18847 -37605,O=C(COc1ccc(Br)cc1)c1ccc2c(c1)CCCC2,0,0.3066152,9418 -37607,Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1,0,0.6730076,979 -37610,Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,0,0.21807417,15225 -37637,CCn1c(CCNC(=O)c2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.24934226,12904 -37644,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1,0,0.6104376,1552 -37657,COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,0,0.6970557,787 -37685,C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(OCCCC)cc1,0,0.15989192,19659 -37707,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc1,0,0.40869275,5440 -37721,CCCn1c(O)c2ccc(C(=O)N=NC(=O)c3cccnc3)cc2c1O,0,0.2891251,10376 -37726,O=C(Nc1ccccc1)ON=C1c2ccccc2-c2ccccc21,0,0.61378187,1516 -37733,COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl,0,0.24962743,12887 -37734,CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OS(C)(=O)=O,0,0.55983454,2156 -37750,COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)cc1OC,0,0.46774334,3837 -37797,N/C(=N\OC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.17180185,18747 -37799,C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-],0,0.2762045,11166 -37803,N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1,0,0.64141023,1233 -37804,CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1,0,0.2478811,13015 -37813,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.13511617,21348 -37815,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccc(Br)cc2)CC1,1,0.77740437,367 -37836,CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccc(F)cc2)cc1,0,0.33040503,8287 -37865,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1,0,0.47297996,3722 -37874,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccccc2Cl)o1,0,0.34265062,7796 -37888,COc1ccccc1/C=C/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.4027662,5614 -37908,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1N,0,0.38489917,6194 -37929,Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.36706108,6826 -37966,S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1,0,0.2860692,10563 -37971,CC(C)CCNC(=S)Nc1ccc(Br)cc1,0,0.3831115,6258 -37986,COc1ccc(C(=O)C(OC(=O)c2ccccc2)c2ccccc2)cc1,0,0.34367523,7755 -37991,Cc1ccccc1CSCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1,0,0.071165085,23767 -37993,CC(C)N1C(=O)S/C(=C/c2cccnc2)C1=O,0,0.4653257,3888 -38008,O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1,0,0.5252978,2701 -38038,CCc1ccc(C2(C)SC(NC(C)=O)=NN2C(C)=O)cc1,0,0.22920503,14372 -38048,C/C(=N/N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.2005776,16565 -38055,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1,0,0.81006056,256 -38088,Cc1ccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.75768965,446 -38089,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2OC)cc1,0,0.34337315,7766 -38103,O=C(/C=C/c1cccc(Cl)c1)NCc1cccs1,0,0.13082652,21612 -38129,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,1,0.8102042,255 -38136,Cc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,0,0.46888396,3810 -38140,CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.10742575,22779 -38146,O=[N+]([O-])c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.20813648,15958 -38157,O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24902889,12927 -38164,COc1ccc(C2CC(C)=NN2C=O)cc1OC,0,0.2737118,11309 -38175,Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C,0,0.22335061,14844 -38177,CC(C)C(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12,0,0.5638221,2097 -38180,Cc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.4905692,3340 -38184,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.14622997,20613 -38211,CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,0,0.17901899,18180 -38215,Cc1ccc(C)c(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1C,0,0.4136743,5295 -38228,CCOC(=O)C1=C(C)N(C)C(=O)C1CC(=O)O,0,0.105337866,22865 -38230,CC(=O)/C(=N\Nc1ccc(C)cc1)N1CCOCC1,0,0.19257146,17151 -38243,Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1C,0,0.51178014,2938 -38267,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,0,0.35259622,7381 -38269,CCOc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl,0,0.6891974,839 -38283,Cc1ccc(/C=N/n2c(C)n[nH]c2=S)o1,0,0.23841536,13689 -38291,CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1,0,0.639476,1256 -38292,O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1,0,0.5343454,2565 -38299,O=C(c1csc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.3864793,6149 -38308,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1,0,0.4591311,4037 -38315,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F,0,0.391703,5984 -38335,CC1=C(C(=O)Nc2cc(C)ccc2C)C(c2cccs2)NC(=S)N1,0,0.64409184,1208 -38342,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc2c1=O,0,0.6869064,860 -38357,CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21,0,0.30518153,9496 -38359,CC(=C/c1ccccc1)/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.5458526,2377 -38380,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1,0,0.47881997,3597 -38382,S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl,0,0.36398563,6949 -38388,CCCCOc1ccc2ccccc2c1C=O,0,0.6985372,778 -38402,O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1,0,0.68829894,848 -38434,C=CCN1C(=O)C(Cc2cccc(C)c2)SC1=Nc1ccc(C(=O)O)cc1,0,0.331974,8237 -38436,O=C(/C(=C/c1ccccc1)c1ccccc1)N1CCCCC1,0,0.4215925,5075 -38437,O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.3371632,8018 -38476,N/C(=N\OC(=O)CCc1ccccc1)c1ccc(Cl)cc1,0,0.2419356,13439 -38482,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,0,0.5132553,2905 -38484,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1,0,0.33755288,8003 -38489,O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1,0,0.36806408,6790 -38503,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.5696798,2003 -38515,O=C(O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1,0,0.43565014,4658 -38523,COC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.6349608,1291 -38534,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.39193937,5973 -38566,Cc1ccccc1C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1,0,0.3349299,8106 -38582,Cc1cccc(NC(N)=S)c1,0,0.3324539,8215 -38622,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccccc1,0,0.50411576,3068 -38624,O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.3218411,8682 -38665,CC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.3290647,8342 -38673,O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.35791937,7164 -38702,O=C(Nc1cccc(Cl)c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.26033664,12150 -38706,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C,0,0.34280103,7790 -38707,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.15576766,19946 -38711,CCCCCC(=O)N/N=C/c1cccs1,0,0.52592856,2689 -38712,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(Cl)cc2)cc1,0,0.37419587,6560 -38724,COc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1,0,0.26108563,12110 -38737,Cc1cccc(/C(N)=N/OC(=O)CCc2ccccc2)c1,0,0.22491032,14705 -38742,CC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1,0,0.3370614,8020 -38746,O=C(Cc1ccccc1)NCCSCc1ccc(Cl)cc1,0,0.27865124,11017 -38771,COC(=O)C(CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.12673812,21849 -38784,COc1ccc(C(=O)C(C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.4438699,4441 -38796,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1,0,0.62024146,1441 -38806,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0,0.41408604,5280 -38814,CC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1,0,0.4055873,5529 -38819,CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.36731067,6816 -38840,Cc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1,0,0.26899275,11610 -38842,CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1,0,0.36663345,6843 -38847,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.44250968,4469 -38850,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(Br)cc1,0,0.3652008,6907 -38866,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccc(C)cc1,0,0.24891081,12937 -38894,CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-],0,0.35035813,7471 -38916,CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N,0,0.52194226,2753 -38921,COc1ccc(CSc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.28583622,10583 -38934,Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1,1,0.74124396,529 -38950,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccco1,0,0.22402626,14781 -38961,COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1O,0,0.6230968,1412 -38963,Cc1cc(OCC(=O)O/N=C(\N)Cc2cccs2)ccc1Br,0,0.27589568,11190 -38971,COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1,0,0.5804078,1870 -38975,O=P(COc1ccccc1)(c1ccccc1)c1ccccc1,0,0.31698602,8924 -38977,CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1,0,0.27767745,11071 -38986,COc1ccc(CCNC(=O)CSCc2ccc(C)cc2)cc1OC,0,0.08062597,23589 -38999,S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl,0,0.49729165,3213 -39002,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C,0,0.5272904,2672 -39027,CCCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.523511,2730 -39032,COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1coc2ccccc2c1=O,0,0.5658171,2063 -39045,COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC,0,0.5922898,1738 -39046,CC(=O)c1cccc(NC(=S)NC(=O)CC(C)(C)C)c1,0,0.2799698,10962 -39048,COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1,0,0.35537142,7272 -39105,Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.21420069,15505 -39113,NC(N)=N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.5574747,2203 -39129,Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1,0,0.9234141,45 -39130,CCC1(C)Cc2c(sc3nnn(Cc4ccccc4Cl)c(=O)c23)CO1,0,0.33735335,8010 -39137,Clc1cccc(Cl)c1/C=N\Nc1nccs1,0,0.59480435,1700 -39141,COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)O,0,0.17100456,18800 -39150,NC1=NC(=O)/C(=C/c2cccs2)S1,0,0.431225,4794 -39177,CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)C12,0,0.31375316,9084 -39179,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC,0,0.3964016,5819 -39183,O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Cl)cc1,0,0.5955723,1689 -39194,CNC(=S)NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1,0,0.2922667,10204 -39196,Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1,0,0.3933364,5922 -39198,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl,0,0.32415354,8560 -39199,CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.27847344,11028 -39225,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.35701922,7199 -39232,CCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.2299886,14319 -39235,O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1,0,0.49025953,3346 -39242,COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(C)cc1,0,0.28582183,10584 -39260,COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1OC,0,0.6404967,1238 -39272,CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.58861095,1777 -39340,CCc1cc2cc(C)cc(C)c2nc1SCC(=O)NNC(=O)c1ccco1,0,0.27257836,11389 -39343,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1,0,0.34395912,7732 -39348,COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.49072814,3334 -39374,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1ccccc1,0,0.22427814,14757 -39404,O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.43421972,4697 -39406,COc1ccc(NC2=CC(c3ccc(OC)c(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,0,0.72008884,650 -39410,Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccncc2)cc1C,0,0.23887216,13646 -39430,Cc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,0,0.49354216,3281 -39432,COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C)C2,0,0.17178553,18751 -39439,O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)c1ccccn1)c1ccccc1,0,0.19847585,16735 -39445,CCCNNC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.3457237,7646 -39447,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccccc2)cc1,0,0.36567461,6886 -39468,Cc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c1,1,0.9310949,39 -39470,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.06552078,23844 -39480,CCn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S,0,0.45407802,4148 -39485,C=CCNC(=O)CC(=O)N/N=C/c1ccc(F)cc1,0,0.28480196,10646 -39497,O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccc(F)cc1,0,0.10047434,23067 -39503,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccs1,0,0.45058608,4247 -39513,O=c1oc2ccccc2c(NCCc2ccccc2)c1[N+](=O)[O-],0,0.50189596,3115 -39526,COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1,0,0.8601999,128 -39528,CCCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],0,0.27095637,11488 -39533,CCOC(=O)c1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2,0,0.159784,19667 -39535,CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1,0,0.46888775,3809 -39540,CS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1,1,0.7223147,630 -39542,CC(Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1,0,0.47062814,3766 -39562,O=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1,0,0.36111122,7045 -39565,C=CCNC(=O)C1(c2ccccc2)CC1(Cl)Cl,0,0.15864259,19748 -39574,Cc1ccc([N+](=O)[O-])c(OCC(=O)OCC(=O)c2ccccc2)c1,0,0.27624267,11160 -39616,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1,0,0.15522142,19987 -39630,CN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.13637117,21264 -39672,COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O,1,0.88787264,75 -39697,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1O,0,0.33288708,8193 -39714,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1OC,0,0.17321035,18631 -39727,CCC(C)c1ccc(NC(=S)NN2CCOCC2)cc1,0,0.23237132,14155 -39746,O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.39173314,5982 -39758,Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.3902426,6036 -39766,COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC,0,0.5258822,2691 -39770,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1,0,0.2544611,12570 -39776,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1,0,0.34706712,7597 -39777,S=C(NCCc1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0,0.3248257,8533 -39790,COc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC,0,0.63498455,1290 -39813,Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1,0,0.25022933,12842 -39815,CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1,0,0.13848002,21135 -39822,Cc1nc(NC(=S)NC(=O)COc2ccccc2Cl)ccc1Br,0,0.58080024,1868 -39823,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1C,0,0.3922882,5961 -39834,CN(C(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)c1ccccc1,0,0.3028582,9616 -39835,COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)cc1,0,0.6734022,973 -39852,COc1ccccc1CNC(=S)NC1CCCC1,0,0.21862276,15184 -39858,COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3cccc(Cl)c3)C2=O)c1,0,0.41565296,5244 -39883,CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccc(C)cc3[nH]1)OCO2,0,0.19437219,17012 -39885,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2,0,0.3181396,8856 -39917,COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1,0,0.5587851,2178 -39925,Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-],0,0.66408575,1043 -39929,CCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.21112394,15740 -39940,CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2,0,0.5383833,2502 -39945,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,0,0.6148065,1502 -39949,O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1,0,0.30053598,9754 -39965,CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1,0,0.44783056,4326 -39982,O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1,0,0.5835114,1837 -39984,O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1,0,0.42705774,4898 -39989,CC1(C)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1Br,0,0.19564748,16916 -40003,COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC,0,0.4091214,5431 -40040,Oc1ccccc1N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.14170277,20921 -40052,CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,0,0.73099166,583 -40053,CCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.25612143,12447 -40077,COC(=O)c1ccc(N=NNc2ccccc2)cc1,0,0.28272626,10782 -40090,O=C(N/N=C/c1cccs1)c1ccco1,0,0.36556894,6890 -40094,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.24414349,13289 -40104,CCOc1ccc(NC(=O)/C(=C\c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1,0,0.27106434,11484 -40114,S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl,0,0.3005253,9756 -40152,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1,0,0.23268932,14127 -40157,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccccc2)CC1,0,0.49386552,3273 -40172,CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1,0,0.3029572,9614 -40204,C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.29258752,10185 -40225,CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.23527335,13912 -40269,CC(Nc1cccc2ccccc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.6565938,1102 -40279,COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17070797,18822 -40289,Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1,0,0.81653565,238 -40293,CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1,0,0.15529056,19977 -40295,COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1,0,0.73226434,576 -40300,COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1,0,0.86523885,118 -40304,COc1ccc(C)cc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.1628073,19425 -40307,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1,0,0.19338912,17086 -40311,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OC,0,0.28947803,10355 -40317,COc1ccc(C(=O)NCc2ccccc2)cc1Br,0,0.25859636,12271 -40324,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)cc1,0,0.43377814,4712 -40325,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,0,0.33662623,8038 -40330,O=C(COc1ccc(Cl)cc1)NCCSCc1ccccc1Cl,0,0.2022739,16431 -40331,CCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)c1ccccc1,0,0.24719803,13053 -40337,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1,0,0.24502903,13233 -40345,COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1OC,0,0.35788372,7166 -40346,CCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1,0,0.48777816,3401 -40348,Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.37635264,6486 -40359,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1,0,0.26478216,11890 -40363,N/C(CC(=O)Nc1ccc(F)cc1)=N\O,0,0.23834567,13695 -40365,CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1,0,0.25591058,12461 -40369,COc1cc(C)ccc1OCCOc1c(C)cc(Cl)cc1Cl,0,0.45177695,4210 -40373,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1Cl,0,0.34531438,7671 -40387,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1,0,0.21697636,15299 -40406,CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1,0,0.26467305,11896 -40408,Cc1ccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2ccco2)cc1Cl,0,0.40277755,5613 -40410,CCN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,0,0.22957756,14342 -40413,O=C(CSCc1ccccc1)Nc1cccc(F)c1,0,0.106876366,22797 -40418,COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.3984659,5757 -40422,CCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1,0,0.3933103,5925 -40423,COC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1,0,0.23653226,13821 -40444,Cc1ccc(S(=O)(=O)N/N=C/c2c(F)cccc2Cl)cc1,0,0.31300524,9113 -40446,COc1ccccc1OCCOCCOc1ccc(C)cc1Br,0,0.30155104,9701 -40461,CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.28424513,10683 -40488,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ncccn1,0,0.65885234,1083 -40493,C=CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.30824763,9341 -40516,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,0,0.4501474,4262 -40529,Cc1cccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1C,0,0.7072245,719 -40532,O=C(Nc1ccccc1F)c1ccccc1-c1ccccc1,0,0.49059606,3339 -40533,Cc1c(NC(=O)Cc2ccccc2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O,0,0.21089423,15762 -40542,Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1,0,0.25875282,12260 -40550,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccco1,0,0.30879378,9318 -40563,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1,0,0.5239907,2722 -40569,COc1ccc(CCN2C(=O)NC(NC(C)=O)(C(F)(F)F)C2=O)cc1OC,0,0.19187737,17211 -40580,CCOc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.144927,20703 -40584,COc1ccccc1NC(=S)NCC1CCCO1,0,0.23800856,13716 -40599,COc1cc(NC(=O)COc2c(C)cc(C)cc2[N+](=O)[O-])c(OC)cc1Cl,0,0.21194263,15676 -40609,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(C)cc2)n1,0,0.22818018,14466 -40618,COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)c2ccccc2)cc1,0,0.5441424,2407 -40633,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1,0,0.32466274,8541 -40637,Cc1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1,0,0.119459696,22229 -40644,Fc1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,0,0.30195737,9676 -40653,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(C)c1,0,0.11163182,22594 -40662,CCOC(=O)C1=C(COc2ccc(C)cc2)NC(=O)NC1c1cc(C)ccc1C,0,0.50312525,3090 -40666,COc1ccccc1NC(=S)NC1CCCCCC1,0,0.29746985,9923 -40667,CCc1cc(C(=O)OC)c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)s1,0,0.30382654,9558 -40668,Cc1ccccc1OCCCSc1nc2ccccc2[nH]1,0,0.24828574,12982 -40690,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)c(Cl)c1,0,0.29692563,9959 -40694,CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1,0,0.32107586,8715 -40695,O=C(NCc1ccco1)c1ccc(COc2cc(Cl)ccc2Cl)cc1,0,0.39219254,5965 -40700,Cn1ncc(Cl)c(Oc2ccc(Cl)cc2)c1=O,0,0.33696333,8027 -40706,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,0,0.118721224,22265 -40724,CC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1,0,0.18544206,17680 -40726,COc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1OC,0,0.75502217,459 -40738,CCCCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCc2ccco2)cc1,0,0.18486165,17722 -40740,O=S(=O)(c1ccc(Br)cc1)n1c(Cc2ccccc2)nc2ccccc21,0,0.56372905,2099 -40766,COc1cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1Cl,0,0.14730337,20538 -40780,CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0,0.39779222,5780 -40781,CC(C)c1ccc(OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.24916323,12917 -40813,Cc1ccccc1NC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1,0,0.31317478,9105 -40833,O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1,0,0.25365227,12630 -40840,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCC(C)CC2)cc1,0,0.43554777,4665 -40854,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)C1,0,0.42249373,5038 -40855,Cc1cc(Cl)ccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,0,0.0780055,23641 -40863,Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.14424399,20750 -40866,COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1Br,0,0.17826301,18240 -40889,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1,0,0.32562512,8504 -40892,COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.444139,4436 -40901,Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.5089478,2993 -40908,CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1,0,0.39359477,5912 -40914,O=C(NCc1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1,0,0.27550948,11220 -40929,O=C(/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCO1,0,0.16436464,19311 -40953,C/C(=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.30673802,9410 -40954,Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1,0,0.43910843,4556 -40955,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1,0,0.43216544,4759 -40961,COc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)O)cc(OC)c1OC,0,0.38044345,6347 -40964,COc1cccc(NC(=S)Nc2cccnc2)c1,0,0.36148065,7033 -40971,COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1,0,0.48473215,3472 -40977,COc1ccc(OC(C)C(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1,0,0.3127322,9126 -40985,Cc1cccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)c1,0,0.30044678,9762 -41016,CCOc1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,0,0.30202475,9671 -41024,Cc1cccc(NC(=S)NNC(=O)Cc2ccccc2)c1,0,0.36172605,7025 -41026,COc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC,1,0.41175228,5350 -41041,Cc1cc(C)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1,0,0.4791034,3591 -41044,CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(C)o2)NC(=S)N1,0,0.6216459,1428 -41080,COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1,0,0.4459347,4376 -41086,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.16032031,19610 -41089,CCc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)s1,0,0.5473703,2346 -41090,CCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1,0,0.6885261,847 -41095,CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O,1,0.7455372,511 -41101,S=C(Nc1ccccc1Oc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.618303,1464 -41128,COCCCNC(=S)Nc1ccc2c(c1)OCCO2,0,0.3196965,8788 -41168,CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccs1,0,0.5758503,1919 -41175,Cc1cccc(C(=O)NCCN2CCOCC2)c1[N+](=O)[O-],0,0.24698377,13073 -41192,Cc1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1,0,0.7841024,341 -41208,Cc1ccc(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c(C)c1,0,0.12990321,21675 -41211,Cc1cccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)c1,0,0.53417754,2571 -41219,Cc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1,0,0.30609,9451 -41241,COc1ccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1OC,0,0.2839257,10705 -41264,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12,0,0.45009375,4263 -41272,Fc1ccc(NC(=S)N2CCCCC2)cc1,0,0.2326091,14135 -41293,CCCCn1c(NC(=S)Nc2ccccc2)nc2ccccc21,1,0.37801024,6432 -41301,CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1,0,0.36788642,6794 -41313,O=C(CNc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.2724392,11398 -41314,COc1cc2c(-c3ccccc3O)nc3c(c(C)nn3-c3ccccc3)c2cc1OC,0,0.68589294,870 -41316,CCC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1,0,0.26892135,11616 -41338,C=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2254048,14679 -41360,COc1ccccc1CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.6528682,1135 -41369,C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1,0,0.35332736,7354 -41389,CCCc1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,0,0.1743433,18545 -41429,Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1,0,0.19224967,17185 -41432,Cc1cccc(Cn2c(Cc3ccccc3)nc3ccccc32)c1,0,0.5948406,1698 -41433,O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1,0,0.38154706,6318 -41437,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccc(Br)s1,0,0.31557795,8990 -41445,CCC(Oc1ccccc1)C(=O)N(Cc1ccccc1)c1ccccn1,0,0.26505765,11868 -41448,CCOc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1,0,0.40223876,5633 -41449,COC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(C)cc2)cc1,0,0.2134724,15572 -41464,CC(SCc1ccccc1)C(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1,0,0.338029,7979 -41478,COc1cc2c(cc1NC(=S)NC(=O)c1c(OC)cccc1OC)oc1ccccc12,0,0.63953567,1252 -41480,COCC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.39773402,5782 -41501,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.4470372,4347 -41504,Cn1cccc1CC(=O)N/N=C/C(Cl)=C/c1ccccc1,0,0.61824524,1465 -41544,CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1c(C)[nH]c(=O)[nH]c1=O,0,0.30566522,9468 -41571,Cc1ccc2occ(/C=N/c3ncn[nH]3)c(=O)c2c1,0,0.4261582,4919 -41596,CCOC(=O)C(NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,0,0.3594887,7110 -41671,Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCC3CCCO3)cc2c1,0,0.30928475,9288 -41679,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1OC,0,0.21158332,15705 -41698,CC(C)(C)C(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.27252844,11393 -41729,COc1cc(/C=C(\NC(C)=O)C(=O)Nc2cccc(O)c2)ccc1OC(C)=O,0,0.23389336,14027 -41733,NNC(=O)c1cccc(COc2ccc(Br)cc2)c1,0,0.33811095,7977 -41747,Cc1cccc(OC(=O)n2c(=S)oc3cc(Cl)ccc32)c1,0,0.54186004,2449 -41754,CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)C12,0,0.5259248,2690 -41768,CCCCC(=O)N/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,0,0.28980047,10335 -41772,COc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O,0,0.3332636,8178 -41777,COc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1,0,0.39532062,5864 -41795,COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3599771,7093 -41801,Cc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,0,0.76650965,412 -41806,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1,0,0.16466412,19286 -41807,Nc1nc(NCC2CCCO2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-],0,0.47441232,3675 -41818,O=C(CNS(=O)(=O)c1ccc(Br)s1)NC1CCCc2ccccc21,0,0.23976324,13575 -41837,CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12,0,0.26610997,11787 -41848,CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Br)cc1C(=O)c1ccccc1Cl,1,0.30962893,9269 -41852,Cc1ccc2c(C)nc(/N=C(\N)NC(=O)N3c4ccccc4Sc4ccccc43)nc2c1,0,0.6707339,998 -41862,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cccc(C)c2C)cc1,0,0.64683235,1181 -41871,Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1,0,0.30887905,9314 -41914,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1cccnc1,0,0.5350712,2555 -41919,CCOCCOC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.20844066,15943 -41983,O=C(CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1,0,0.5808016,1867 -42033,Cc1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,0,0.15308392,20134 -42037,Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1,0,0.31439656,9051 -42041,CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CCCCC2,0,0.72454023,622 -42061,N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1,0,0.7149105,679 -42064,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nccs1,0,0.2128604,15618 -42072,C/C(=N\NC(=O)C(=O)Nc1cccc(Cl)c1C)c1ccncc1,0,0.42621914,4916 -42073,Cn1cccc1/C=C1\SC(=O)N(c2ccc(O)cc2)C1=O,0,0.4555103,4113 -42093,Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1,0,0.7557414,454 -42101,O=[N+]([O-])c1ccc(CN2CCSCC2)cc1,0,0.3026461,9635 -42107,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(C)c4)ccc3c2=O)cc1,0,0.5258697,2692 -42111,NC1=NC(=O)C(Cc2cccc(Cl)c2Cl)S1,0,0.2946541,10072 -42113,Cc1ccoc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],0,0.29047656,10297 -42115,O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O,0,0.8131156,249 -42122,Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1,0,0.4956422,3242 -42124,CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1,0,0.5923259,1736 -42134,CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1,0,0.7325251,571 -42147,CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1,1,0.4174845,5188 -42155,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.52477866,2709 -42156,Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)s2)c1,0,0.4859758,3440 -42159,COc1ccc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.4346794,4685 -42169,Cc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1,0,0.5794368,1880 -42172,O=[N+]([O-])c1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.80380476,277 -42207,O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.37509716,6533 -42212,COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC,0,0.36872616,6761 -42221,NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.33821428,7973 -42234,CC(C)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.454301,4142 -42245,O=c1[nH]c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc12,0,0.80970144,257 -42249,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)nn1,0,0.30266273,9632 -42251,COc1cc(/C=N/NC(=O)C(=O)Nc2ccccn2)ccc1O,0,0.38578472,6163 -42272,CC(NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1,0,0.27239522,11402 -42280,CNC(=S)NNC(=O)Cc1ccc(O)cc1,0,0.31775436,8876 -42328,COc1cc(OC)c(S(=O)(=O)Nc2ccc(C)cn2)cc1NC(C)=O,0,0.44894964,4291 -42329,COc1ccc(/C=N/NC(=O)CN2CCSCC2)c(OC)c1,0,0.35359177,7343 -42331,Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)O,0,0.107292585,22784 -42363,Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1,0,0.3961536,5828 -42365,Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O,0,0.38289538,6269 -42366,CC(C)C(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.2502763,12839 -42411,COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1OC,0,0.53426963,2568 -42427,Cc1cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1Cl,0,0.33180526,8241 -42442,COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1,0,0.17238393,18688 -42452,Cc1c(NC(=O)OCCNC(=O)COc2ccc(Cl)cc2Cl)sc(=S)n1C,0,0.20026605,16585 -42458,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)s1,0,0.31380665,9080 -42484,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(F)cc2)c2c(n(C)c(=O)n(C)c2=O)N1,0,0.27983192,10970 -42491,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1,1,0.3899483,6049 -42492,CCNC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,0,0.3354908,8076 -42506,CC(C)CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.23307018,14096 -42528,COc1cc2c(cc1C=O)OCO2,0,0.5174341,2827 -42549,Cc1cccc(C(=O)NCc2nnc3c4ccccc4c(-c4ccccc4)nn23)c1,0,0.3882354,6099 -42556,COc1ccc2cnnc(SCC(=O)Nc3ccccc3)c2c1OC,0,0.26231274,12041 -42565,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1721576,18718 -42597,CCN(CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.08427978,23507 -42611,CCCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O,0,0.370107,6709 -42625,C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1cc(C(C)C)c(O)cc1C,0,0.40965456,5416 -42644,CCc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.25848544,12276 -42664,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.52834797,2657 -42667,Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1,0,0.27012578,11538 -42680,Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1,0,0.43203956,4766 -42686,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1,0,0.25935557,12213 -42702,Oc1ccccc1-c1nc(/C=C/c2ccccc2)nn1-c1ccccc1,0,0.8093195,259 -42704,O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.38699567,6134 -42717,COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC,0,0.67416793,964 -42732,COc1cccc(C2C(C(=O)C(C)(C)C)N3C=C(C#N)C=CC3C23C(=O)c2ccccc2C3=O)c1OC,0,0.53959227,2486 -42754,COc1cc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc(OC)c1OC,0,0.83879286,174 -42757,CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1,0,0.8249466,218 -42770,C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccc(F)cc1,0,0.35943073,7113 -42798,Cc1nn(-c2ccccc2)c(NC(=O)c2cccs2)c(-c2ccccc2)c1=O,0,0.5080951,3010 -42821,CCn1c(=O)c([N+](=O)[O-])c(NCC(O)c2ccccc2)c2ccccc21,0,0.4266507,4907 -42867,O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1,0,0.5917004,1746 -42873,COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)C(c3ccccc3)C2)c(OC(C)=O)c1,0,0.75250524,471 -42883,CSC(=S)N(C)C1CCS(=O)(=O)C1,0,0.22267932,14893 -42885,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)n[nH]1,0,0.34071755,7884 -42886,Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1,0,0.21381563,15541 -42893,O=c1[nH]c2nc(SCc3ccccc3)ncc2c(=O)n1-c1ccc(Cl)cc1,0,0.24769807,13029 -42903,Cc1ccc(-n2c(O)c(/C=C3/C(c4ccccc4)=Nc4ccccc43)c(=O)[nH]c2=O)cc1,1,0.8322185,194 -42930,COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2OC)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1,0,0.6150686,1497 -42951,CCc1c(C)nc2ccc(Br)cc2c1SCCC#N,0,0.5795105,1879 -42969,CCCc1nnc(NC(=O)CCC(=O)NCCc2ccc(OC)c(OC)c2)s1,0,0.16931936,18923 -42979,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NC2=NCCS2)C1=O,0,0.39637014,5821 -43003,CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.0704013,23775 -43007,CCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S,0,0.3745871,6546 -43010,COc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1,0,0.55025357,2306 -43012,COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1,0,0.54105836,2459 -43015,COCCNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3,0,0.57114184,1984 -43038,COc1cc(N=C2C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc(OC)c1,1,0.80580676,270 -43045,COc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=S)Nc3ccccc3)C2=O)cc1,0,0.4202879,5116 -43053,C=CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.5821917,1850 -43068,CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,0,0.24863796,12959 -43070,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1,0,0.23374826,14037 -43073,Cc1ccsc1/C=N/NC(=O)c1cccs1,0,0.551003,2297 -43089,COCCCN1CN(Cc2ccccc2)CNC1=S,0,0.25337562,12644 -43097,C/C(=N/NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1,0,0.63980895,1249 -43113,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2NC3(C)C)cc1,0,0.6895692,837 -43134,CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.23260005,14137 -43136,Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2ncccn2)cc1,0,0.63085115,1342 -43142,Cc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c1C,0,0.37837738,6414 -43145,CCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C/c3cccs3)C2=O)cc1,0,0.41115415,5364 -43156,COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccccc2)cc1,0,0.45463005,4131 -43163,O=c1onc(-c2ccc(Cl)cc2)n1Cc1ccc(F)cc1,0,0.39549857,5853 -43167,COc1ccc(OC2OC3COC(c4ccco4)OC3C(O)C2NC(C)=O)cc1,0,0.23827745,13698 -43180,CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.33420923,8137 -43186,O=c1cc(-c2cccc(Br)c2)nc(-c2ccccc2F)o1,0,0.5374823,2519 -43213,CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.45312387,4173 -43218,Cc1ccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)cc1,0,0.3117115,9173 -43219,COc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1,0,0.46991065,3783 -43222,Cc1cccc(OCCn2cccc2/C=N/Nc2nc3ccccc3s2)c1,0,0.85398954,139 -43233,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2ccccc2Cl)s1,0,0.45900258,4041 -43234,COc1ccc(CNC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1,0,0.34023613,7907 -43241,CC1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.5105444,2959 -43249,C[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1nnc2ccccc2c1=O,0,0.16191141,19499 -43256,Cc1ccc(C)c(N2CN(Cc3ccco3)CNC2=S)c1,0,0.4163857,5224 -43264,CC(C)CCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21,0,0.30296776,9613 -43265,CCOC(=O)/C(C#N)=C/Nc1cc(OC)ccc1OC,0,0.3499958,7494 -43270,CC(=O)NNc1nc(-c2ccc(NC(C)=O)cc2)cs1,0,0.24803555,13004 -43281,O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1,0,0.7586199,435 -43296,CC(C)Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O,0,0.7931743,304 -43320,O=C(O)c1cc(C2CC2)nc2ccccc12,0,0.17591201,18445 -43329,CCCCc1ccc(N=N/C(C(=O)Nc2cc(OC)c(NC(C)=O)cc2OC)=C(/C)O)cc1,0,0.39822212,5765 -43339,CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1,0,0.23351641,14060 -43340,CC(C)c1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1,0,0.20309158,16350 -43346,CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1,0,0.26407868,11925 -43353,COc1ccc(O)c(C=Nc2cc(NC(C)=O)c(Cl)cc2Cl)c1,0,0.6256002,1392 -43360,Oc1c(Br)cc(Cl)cc1C=Nc1ccccc1Br,0,0.6523968,1139 -43382,COc1cc(/C=N/NC(=O)CNC(=O)c2cccs2)ccc1O,0,0.25593728,12455 -43387,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1,0,0.24451354,13268 -43400,CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1,0,0.651205,1154 -43427,O=C(COc1ccc(Cl)cc1)NC1=NN(c2ccccc2)C(=O)C1,0,0.21603109,15363 -43436,O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1nc2ccccc2s1,0,0.66126585,1064 -43444,O=C(NC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.40194067,5639 -43472,COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1,0,0.3187226,8832 -43492,O=Cc1ccccc1OS(=O)(=O)c1ccccc1,0,0.4775976,3626 -43498,COc1cc(OC)c(C(=O)NNC(=S)NC2CCCCC2)cc1OC,0,0.23220664,14167 -43522,CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,0,0.45414054,4146 -43528,O=c1oc2ccc(Cl)cc2cc1-c1ccccc1,0,0.69611955,791 -43554,O=C(NC(=S)Nc1ccccn1)c1cncc(Br)c1,0,0.43994126,4534 -43558,Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-],0,0.15012816,20339 -43561,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1,0,0.604353,1611 -43563,CC(NC(=O)c1sc2ccccc2c1Cl)C1CCCO1,0,0.2981754,9878 -43565,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1,0,0.31521508,9009 -43571,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1,0,0.23659313,13816 -43578,C/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,0,0.4548375,4127 -43584,C/C(=N/OCO/N=C(\C)c1ccccc1F)c1ccccc1F,0,0.36728165,6818 -43605,CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)cc1,1,0.5036697,3079 -43616,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)cc2)CC1,0,0.4725361,3729 -43665,N#Cc1ccccc1NC(=O)CC1c2ccccc2Oc2ccccc21,0,0.65337384,1127 -43685,CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,0,0.20792738,15974 -43689,O=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.23842582,13687 -43716,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c1,0,0.2574553,12347 -43746,CC(C)COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.3932973,5926 -43749,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1Cl,0,0.28813615,10438 -43769,CCOC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1,0,0.28578818,10587 -43838,CC(Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.3188116,8825 -43839,CCC(Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1)C(=O)OCc1ccccc1,0,0.39335448,5921 -43854,CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1,0,0.14856523,20443 -43868,CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-],0,0.36019745,7086 -43886,CCOC(=O)/C(C#N)=N/Nc1ccccc1OC,0,0.34422117,7716 -43893,CCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.31237248,9145 -43896,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1O,0,0.8489632,149 -43906,CN(C)C(=O)NC1C=CS(=O)(=O)C1,0,0.17369303,18600 -43908,CCCCC1NC(C(=O)O)CS1,0,0.25009447,12852 -43909,COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC,0,0.2511153,12787 -43914,COc1ccc2c(c1)-c1nc(/N=C/c3cccc(OC)c3O)sc1CC2,0,0.7469497,502 -43916,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,1,0.4181902,5166 -43917,COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)cc1OC,0,0.21897486,15157 -43930,CC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N,0,0.23500906,13933 -43946,CCc1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1,0,0.14798124,20482 -43957,O=C(CS(=O)CC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCCC1)c1ccco1)Nc1ccc(F)cc1,0,0.1036094,22934 -43963,Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,0,0.24291903,13375 -43973,CCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.30596793,9456 -43993,CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccccc1,0,0.25185332,12743 -44006,CC(C)=N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2,0,0.34514883,7681 -44007,Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCCCC1,0,0.2845407,10660 -44017,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1,0,0.40877065,5439 -44037,N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1Br,0,0.7836188,343 -44054,COc1ccc(/C=C/C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1,0,0.60038984,1652 -44057,Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.08629576,23465 -44064,COc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2,0,0.66208804,1059 -44070,Cc1ccc(Cn2nc(C)c(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C)cc1,0,0.46869734,3814 -44077,O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1)Nc1ccccc1,0,0.3395064,7931 -44122,O=C(COc1ccccc1)NNC(=O)c1cc2ccccc2o1,0,0.24933875,12906 -44147,COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21,1,0.6508696,1157 -44178,CC(C)(C)c1cc(C(=O)N/N=C/c2ccco2)n[nH]1,0,0.3933959,5918 -44231,C=CCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S,0,0.25481418,12540 -44237,COc1ccc(Nc2nc3c(C)cccc3cc2C#N)c(OC)c1,0,0.818758,233 -44247,CC(=O)c1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.2170633,15295 -44250,O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.23747842,13746 -44269,CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1,1,0.6450464,1195 -44289,Fc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1,0,0.75842184,439 -44298,CCN(C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1)CC,0,0.32692784,8437 -44325,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1Cl,0,0.5293194,2641 -44334,C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cccc(O)c1,0,0.48670387,3431 -44349,C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1ccco1,0,0.4035535,5587 -44350,CCOC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)N=C1C,0,0.62657046,1385 -44355,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCC2CCCO2)cc1,0,0.16987744,18881 -44357,CCN(CC)C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.7460804,505 -44364,Cc1ccc(C)c(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1,0,0.5171464,2828 -44389,CC(=O)N1N=C(c2cccc(Cl)c2)OC1c1cccc([N+](=O)[O-])c1,0,0.4376519,4599 -44409,N#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1,0,0.77563035,373 -44433,COc1ccc(Cl)cc1N(CC(=O)NCC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,0,0.35264412,7377 -44437,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1,0,0.40376985,5582 -44438,CCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12,0,0.7776286,365 -44448,C=CCNc1ccc(C(=O)O)cc1,0,0.30894846,9307 -44456,CCOC1=NS(=O)(=O)c2ccccc21,0,0.13994369,21031 -44459,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.27693564,11117 -44471,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1,0,0.2816135,10854 -44484,COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1O,0,0.8546661,138 -44486,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1,0,0.3462475,7633 -44505,Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC3CCCO3)cc2c1,0,0.29383317,10116 -44519,COC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1,0,0.5055512,3048 -44522,O=C(O)CCS(=O)(=O)c1ccc(-c2ccccc2)cc1,0,0.3203429,8758 -44537,Cc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C,0,0.5315915,2613 -44541,CCOc1ccc(Cc2n[nH]c(=S)n2N)cc1,0,0.23146868,14219 -44542,Cc1ccccc1Nc1n[nH]c(C)c1[N+](=O)[O-],0,0.4801955,3569 -44552,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)c(C(=O)c2ccccc2)c1,0,0.3035585,9572 -44565,Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1C,0,0.25283423,12681 -44569,Cc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1,0,0.24468443,13260 -44577,CCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1)C(=O)CC(C)(C)C2,0,0.2456339,13178 -44598,CC1=C(C(=O)OC(C)C)C(c2cccs2)C(C(=O)OC(C)C)=C(C)N1,0,0.31252033,9134 -44606,Cc1cc(C)c(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)cc1C,0,0.4470225,4349 -44631,COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC(=O)c1ccncc1,0,0.3775057,6442 -44662,S=C(Nc1ccccc1)Nn1cnnc1,0,0.33732596,8012 -44668,Cc1ccccc1OCC(=O)N/N=C/c1cn(Cc2ccccc2)c2ccccc12,0,0.690691,829 -44670,CCOc1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.19187057,17212 -44691,O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O,0,0.79200214,313 -44706,Cc1nnc(SCC(=O)NNC(=O)C(C)C)[nH]c1=O,0,0.0638148,23858 -44724,COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.327972,8398 -44727,CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1,0,0.512943,2911 -44765,O=C(O)CCC(=O)NNC(=O)c1cccc(Br)c1,0,0.10984086,22663 -44787,Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1,0,0.8255198,214 -44794,O=C(CCCCl)NC1=NN(c2ccccc2)C(=O)C1,0,0.6310366,1337 -44810,CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccccc1,0,0.29761556,9913 -44823,CCOc1cc(NC(=S)NCCCOC)c(OCC)cc1NC(=O)c1cccs1,0,0.34511906,7682 -44840,O=C(Nc1cccc2c1CCCC2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.5738058,1948 -44842,Brc1ccc2ncc(Br)cc2c1,0,0.22747736,14517 -44914,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1,0,0.2053983,16168 -44920,CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.2924045,10198 -44932,CCC1=NN(C(=O)c2ccc(C)cc2)C(O)(c2ccc(Br)cc2)C1,0,0.32020554,8765 -44938,COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1,0,0.45200172,4201 -44956,CCCCCCc1cc2cc(C(=O)Nc3ccc(OC)cc3)c(=O)oc2cc1O,1,0.79301095,305 -44967,COc1ccccc1N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.19579118,16908 -44976,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN2CCCCC2)cc1,0,0.40896937,5433 -44979,Cc1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)c(Br)c1,0,0.0916189,23328 -45012,CCOC(=O)CN1C(=O)CN(c2ccc(C)c(C)c2)C1=O,0,0.19592498,16897 -45021,COc1c(O)ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-],0,0.81903726,230 -45024,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.06980002,23784 -45038,COc1cc(C(=O)NCC(=O)N/N=C(/C)c2cccs2)cc(OC)c1OC,0,0.35022566,7479 -45041,Cc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1,0,0.11689521,22361 -45081,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnccn1,0,0.32672915,8447 -45101,CONc1nc(NC(C)(C)C)nc(OCC#N)n1,0,0.22313648,14862 -45111,O=C1C=CC(=O)N1c1ccc(OC(F)F)cc1,1,0.66648424,1026 -45125,Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F,0,0.39754152,5788 -45145,Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3O)cc2)c1,0,0.67148364,991 -45158,Cc1cc(C(=O)NC(CC(C)C)C(=O)O)cc(C)c1[N+](=O)[O-],0,0.1588352,19732 -45170,Cc1nc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)sc1C,0,0.7061849,725 -45174,CC1CCc2c(sc(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C(N)=O)C1,0,0.2574562,12346 -45189,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OC(C)C,0,0.25075638,12809 -45205,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1,0,0.23077595,14264 -45210,Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1C,0,0.38614407,6155 -45221,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.23072131,14267 -45225,Cc1ccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1,0,0.40202785,5637 -45227,Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(O)cc1,0,0.54084605,2462 -45231,Cc1cccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,0,0.24602799,13146 -45245,COc1cc(/C=N/NC(=O)C2C3CCCCC32C)cc(Br)c1O,0,0.53106856,2618 -45249,CCCCCCCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)OC3,0,0.4970901,3219 -45250,CCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1,0,0.501203,3130 -45255,Cc1ccccc1C(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl,0,0.27552766,11216 -45266,CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1,0,0.68428236,885 -45286,Cc1ccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.29170102,10229 -45298,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc2c1,0,0.43661568,4624 -45335,COc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.28578267,10589 -45339,NC(=O)C1CCCN(C(=S)Nc2ccccc2)C1,0,0.25575674,12474 -45344,COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)C)n1,0,0.36449957,6930 -45347,C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S,0,0.45112723,4230 -45365,COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1,0,0.32596222,8489 -45393,O=C(/C=C/c1ccco1)Nc1ccccn1,1,0.64052135,1237 -45409,COc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1,0,0.119334824,22236 -45410,C=CCc1cccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc12,0,0.4103796,5393 -45420,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-],0,0.4631077,3944 -45449,COc1ccccc1-c1c(C#N)c(N)nc2c1CCc1ccccc1-2,1,0.90015846,62 -45456,N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)NCc1ccco1,0,0.6711087,994 -45465,O=C(Cc1cccs1)N/N=C/C=C/c1ccco1,0,0.44871172,4298 -45526,COc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.26254156,12023 -45534,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccc(C)cc1,0,0.45620608,4098 -45546,CC(C)C(=O)NNC(=O)c1ccccn1,0,0.25847372,12277 -45559,COc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1OC,0,0.5677578,2031 -45566,Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1,0,0.18505464,17704 -45602,CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C,0,0.23346265,14068 -45607,COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.17897838,18183 -45611,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)cc1,0,0.1374549,21195 -45612,CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)cc1,0,0.15463817,20019 -45616,CCOCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N2CCCCC12,0,0.19586582,16901 -45620,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccc(Cl)cc1,0,0.22878039,14410 -45635,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.46726665,3845 -45646,O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.57726926,1902 -45677,CCOC(=O)/C(=C/C=C1\Sc2ccccc2N1CC)C(C)=O,0,0.31527352,9001 -45696,COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(C)cc1C,0,0.4673125,3843 -45735,Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1F,0,0.2249935,14700 -45738,O=c1c2sccc2n(Cc2cccc(F)c2)c(=O)n1-c1ccc(F)cc1,0,0.31646883,8945 -45754,CCCCN(CC)CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.2648932,11880 -45764,Cc1ccc(CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1,0,0.298974,9842 -45765,N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccccn1,0,0.31772614,8878 -45780,CC(C)OCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12,0,0.44373566,4443 -45868,CCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC,0,0.17973104,18127 -45879,COc1cc(-c2nc3ccccc3c(=O)n2N)cc(OC)c1OC,0,0.6602563,1071 -45881,COc1cc(/C(C)=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc(OC)c1OC,0,0.7162636,675 -45886,O=C(Nc1cccs1)Nc1ccc(F)cc1F,0,0.337657,7998 -45894,O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1,0,0.4018858,5646 -45916,Cc1cc(C)cc(N2C(=O)c3nccnc3C2=O)c1,0,0.44990426,4269 -45918,COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(C)cc2)cc1,1,0.8902771,71 -45920,Cc1ccccc1CSCCC(=O)NCCC1=CCCCC1,0,0.10818681,22745 -45931,COC(=O)c1sc2nc(SCc3cccc(F)c3)n(N)c(=O)c2c1C,0,0.28336632,10741 -45936,Cc1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-],0,0.32338497,8599 -45939,COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1,0,0.5782928,1890 -45960,CCCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1OC,0,0.7035037,748 -45963,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,0,0.37527743,6525 -45967,CCOC(=O)N/N=C\C=C\c1ccco1,0,0.57512987,1927 -45975,N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.7243753,624 -45979,Cc1cc(Cl)ccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.21594313,15373 -45981,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1,1,0.84906435,148 -45983,COc1ccc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc1OC,0,0.2857346,10592 -46013,COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1,0,0.6852182,876 -46042,COc1ccccc1/C=C1/C(=O)N(c2cc(C)cc(C)c2)C(c2cccc([N+](=O)[O-])c2)S1(=O)=O,0,0.40273124,5619 -46043,Cc1cc([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.21178026,15691 -46067,COC(=O)c1sccc1NC(=S)Nc1ccc(F)cc1,0,0.32285643,8626 -46083,COc1cccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c1,0,0.5058252,3046 -46086,COc1ccc(Sc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)o2)cc1,0,0.7175735,667 -46094,Cc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1,0,0.58902377,1770 -46098,COc1nn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-],0,0.6214543,1430 -46101,O=C(Cc1cccs1)N/N=C/C=C\c1ccco1,0,0.44871172,4299 -46106,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc21,0,0.17787345,18271 -46108,CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=N)N2O1,0,0.40236875,5628 -46110,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12,0,0.72665477,611 -46152,CCOC(=O)C1CN(C(C)(C)C)C(=O)C1=O,0,0.141542,20929 -46159,CCOc1ccc(CCNC(=O)CSc2cc(=O)n(C)c3ccc(Cl)cc23)cc1OCC,0,0.18576427,17651 -46160,Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])ccc(C)c2n1,0,0.79637194,296 -46180,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CNC(C)=O,0,0.1621391,19487 -46183,COCCCNC(=O)CN1C(=O)/C(=C\c2ccc(C)cc2)Sc2ccccc21,0,0.6919459,823 -46189,O=C1/C(=C/c2ccco2)CCc2ccccc21,0,0.706843,722 -46220,COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1,0,0.19388896,17047 -46223,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12,0,0.28776515,10458 -46225,CCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2CCNC(C)=O)cc1,0,0.15821174,19776 -46240,COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1,0,0.7078961,711 -46256,O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1,0,0.5581583,2189 -46263,Cc1ccc(CCNC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.3017846,9687 -46274,Cc1ccccc1C(=O)N/N=C/c1ccc(Sc2ccccn2)o1,0,0.67031515,1002 -46295,COc1cccc(-n2c(CN3CCN(c4cccc(C)c4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.4129126,5312 -46344,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1ccccc1[N+](=O)[O-],0,0.341185,7863 -46368,COc1ccc(CCN2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)OCO3)cc1,0,0.2686866,11630 -46371,COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3)sc(=O)c2c1OC,0,0.6252703,1393 -46373,CCOP(=O)(OCC)C(Nc1ccccn1)c1ccccc1,0,0.35131687,7438 -46377,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,0,0.3728213,6614 -46390,Cc1cc(-c2n[nH]c(=S)n2-c2ccccc2)nn1C,0,0.33402753,8143 -46396,Cc1cccc(C(=O)NNC(=O)c2ccc(F)cc2)c1,0,0.2920444,10213 -46398,COc1cc(/C=C(/C)[N+](=O)[O-])ccc1OCc1ccccc1Cl,1,0.5198747,2788 -46405,CCOC(=O)C1(C/C(C)=N/NC(N)=O)CC(C)OC1=O,0,0.22153728,14984 -46408,COc1ccccc1/C=N/NC(=O)c1[nH]c(C)c(C(=O)N/N=C/c2ccccc2OC)c1C,0,0.7172688,669 -46413,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.14839594,20452 -46434,CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12,0,0.14418279,20758 -46450,CCOC(=O)C[N+](CC)(CC)CC#Cc1ccccc1,0,0.25922042,12224 -46460,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(OC)c(OC)c3)n2O)cc1,0,0.4481815,4313 -46502,NC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.36443928,6933 -46511,Cc1ccc(/C=N/NC(=O)c2ccncc2)o1,0,0.6001602,1657 -46518,O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)NCC1CCCO1,0,0.26315895,11989 -46522,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c1,0,0.32356128,8594 -46533,CCOC(=O)C(=O)c1cn(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12,0,0.21933985,15134 -46547,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C,0,0.3829802,6263 -46569,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl,0,0.38012454,6354 -46597,COc1cccc(-n2c(CN3CCN(c4ccc(C)cc4)C(C)C3)nc3ccc([N+](=O)[O-])cc3c2=O)c1,0,0.39484516,5879 -46600,C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(Br)s1,0,0.4654399,3884 -46608,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.34815258,7558 -46638,Cc1cccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)c1,0,0.17351983,18608 -46668,Cc1nc2ncccn2c1-c1csc(Nc2ccccc2)n1,0,0.6550128,1113 -46685,CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.26506785,11866 -46686,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2C)CC1,0,0.16321918,19387 -46697,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1F,0,0.3933863,5919 -46701,CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1OC,0,0.45045224,4254 -46707,COC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,0,0.3708927,6671 -46734,COc1ccc(-n2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)cc1,0,0.42863387,4856 -46744,COc1ccc(CNC(=O)CCSCc2cccc(Cl)c2)cc1,0,0.23016421,14306 -46749,Cc1ccc(CCNC(=O)CCSCc2ccc(Cl)cc2)cc1,0,0.14581017,20636 -46757,CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(Cl)cc1,0,0.52806735,2660 -46778,CCOc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OCC,0,0.3687483,6759 -46783,CCc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.39383966,5907 -46785,COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.45778674,4067 -46799,Cc1[nH]nc(SCC(=O)NCc2ccccc2)c1[N+](=O)[O-],0,0.24371237,13317 -46813,CC(=O)Nc1cc(C(=O)NCc2ccco2)ccc1Sc1ccc(C)cc1,0,0.38964933,6057 -46841,CCC(C)C(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC,0,0.15224086,20200 -46844,S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccco1,0,0.28942525,10357 -46851,Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1,0,0.5260829,2687 -46852,COc1ccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.17681015,18361 -46853,Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.43398622,4704 -46857,Clc1ccccc1CO/N=C1\CCCc2nonc21,0,0.23631062,13836 -46871,COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC,0,0.24652672,13105 -46874,O=C(CSc1ncn[nH]1)c1cccc([N+](=O)[O-])c1,0,0.14882997,20423 -46883,Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1,0,0.3178946,8868 -46884,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1,0,0.27288133,11367 -46887,COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1,0,0.24647184,13113 -46889,CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,0,0.052209344,23933 -46890,O=C(N/N=C/c1ccco1)c1cc(Br)ccc1OCc1ccccc1,0,0.4704681,3769 -46892,COc1ccccc1N=Nc1[nH]c2ccc(C)cc2c1O,0,0.7720442,386 -46915,CCN(CC)S(=O)(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1,0,0.31412122,9063 -46921,CC1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1,0,0.38549036,6171 -46938,O=C(CSc1ccccn1)N/N=C/C=C/c1ccccc1,0,0.4787896,3598 -46983,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3F)CC2)c1,0,0.19623043,16877 -46989,C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O,0,0.61029845,1554 -47034,Cc1ccc(N2C(=O)CN(Cc3sccc3C)C2=S)cc1C,0,0.106409624,22813 -47072,CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(C)c(C)c2)c1C,0,0.3066861,9413 -47086,CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.27211073,11421 -47090,Cc1ccccc1NC(=O)c1c(Cl)nc(C)c(Cl)c1C,0,0.5593974,2165 -47091,Cc1ccc2[nH]c(C)c(CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1,0,0.27930847,10996 -47093,COc1ccccc1/C=N/NC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,0,0.50680554,3030 -47113,CCOC(=O)CC(NC(=O)c1cc2cccc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.2198598,15099 -47114,CCOC(=O)CC(NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1cccc([N+](=O)[O-])c1,0,0.3057481,9463 -47118,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1F,0,0.39686313,5809 -47141,Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl,0,0.324665,8540 -47159,CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F,0,0.6072659,1578 -47160,CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F,0,0.49020314,3348 -47192,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccnc1,0,0.26102847,12114 -47200,CCc1cccc(C)c1NC(=S)NCc1cccn1C,0,0.42068928,5103 -47201,CC(C)c1nccn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.45699173,4082 -47211,CCOc1ccc2c(c1)c(N=O)c(O)n2C,0,0.3084019,9331 -47233,CC1Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,0,0.20554756,16158 -47238,Cc1cccc(C)c1NC1=C(Cl)C(=O)OC1OC(C)C,0,0.43328843,4727 -47258,Cc1ccc(S(=O)(=O)N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1,0,0.5372176,2527 -47260,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.24489406,13241 -47262,COC(=O)c1ccccc1NC(=O)/C=C/C(=O)O,0,0.320664,8743 -47289,Cc1ccc(Cl)cc1NC(=S)NCc1cccn1C,0,0.4048266,5553 -47307,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.4241563,4982 -47310,CCc1cccc(CC)c1NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.24576505,13167 -47318,CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.49936524,3171 -47334,COc1ccc(N2CCC(CNC(=S)Nc3cccc(C)c3)C2)cc1,0,0.35723215,7193 -47351,COc1cccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1,0,0.42930314,4838 -47354,Fc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1,0,0.6999292,768 -47376,Cc1cccc2cc(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12,0,0.41757536,5185 -47378,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC,0,0.55096364,2298 -47380,O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Br,0,0.80436116,276 -47385,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1,0,0.13721025,21210 -47394,CCOC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12,0,0.69216347,822 -47408,O=C(NCCc1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.41102272,5371 -47414,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.14095107,20984 -47417,Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c3c(c(=O)oc12)CCC3,0,0.41403624,5284 -47431,CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccc(OC)cc2)CC1,0,0.18310696,17870 -47432,CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.56548125,2069 -47443,CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1,0,0.2946711,10069 -47464,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccccc1Cl,0,0.45954278,4028 -47510,COc1ccccc1N=Cc1c(O)c2ccccc2oc1=O,0,0.645939,1191 -47512,CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.22624986,14622 -47521,CC1(C)CC(=O)C(C(=O)Cc2ccccc2[N+](=O)[O-])C(=O)C1,0,0.22444028,14742 -47528,COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.4402783,4526 -47559,Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1,0,0.6251126,1396 -47565,O=C(O)/C=C/C(=O)NNC(=O)c1ccc(Br)cc1,0,0.44550624,4387 -47582,COc1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.6421096,1225 -47591,COC(=O)/C=C1/SC(=NC(=O)c2ccccc2)NC1=O,0,0.47082612,3760 -47596,Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1,0,0.6474638,1177 -47598,Cc1ccccc1C1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c31)c1ccccc1C2=O,0,0.881496,91 -47608,C=CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,1,0.23383203,14033 -47618,COc1cc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc(OC)c1OC,0,0.77406734,377 -47630,Cc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1,0,0.5290848,2647 -47631,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc(-c2ccccc2)cs1,0,0.526511,2680 -47652,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCCn2ccnc2)cc1,0,0.15042412,20321 -47676,COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)cc2)cc1,0,0.74831194,495 -47686,Cc1cc(C)cc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)c1,0,0.5291798,2644 -47692,Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)c1,0,0.52236205,2745 -47707,CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,0,0.49713546,3218 -47713,Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1,0,0.30098048,9729 -47714,O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccccc1,0,0.26264176,12020 -47739,CC(C)Cc1csc(NC(=O)c2ccccc2Cl)c1C(=O)O,0,0.3202476,8763 -47746,O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1,0,0.49245614,3301 -47787,CCNc1nc(NOC)nc(OCC#N)n1,0,0.24188493,13443 -47794,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl,0,0.32622683,8472 -47796,CC(C)c1nc(Cl)c(C#N)c2c1CCCC2,0,0.49732584,3211 -47803,CC1(C)C([N+](=O)[O-])C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C1[N+](=O)[O-],0,0.4846784,3473 -47809,CCCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-],1,0.29946476,9820 -47821,CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.16279456,19426 -47838,O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccccc1,0,0.56615645,2058 -47843,N#CC(c1ccccc1)N(C(=O)CCCl)c1ccccc1,0,0.57627755,1914 -47848,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(COc3ccccn3)c2)cc1,0,0.63303965,1313 -47857,Cc1cccc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1,0,0.41810435,5169 -47862,Cc1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1,0,0.800664,286 -47873,Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.28322184,10753 -47878,CCNC(=S)NNC(=O)c1ccccc1Cl,0,0.1774164,18302 -47884,COc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,0,0.49562174,3243 -47885,Cc1ccc(S(=O)(=O)/N=C(/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1,0,0.11661752,22374 -47891,Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1,0,0.09699242,23177 -47925,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.7031115,749 -47931,COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1,0,0.719804,654 -47945,COc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],0,0.3845279,6209 -47963,COc1ccc(CNC(=O)/C(C#N)=C2\N=C(NC(=O)c3cccs3)c3ccccc32)cc1,0,0.6825071,896 -47968,Cc1cc(C)c(-n2c(O)c(/C=N/N3CCCCC3c3cccnc3)c(=O)[nH]c2=O)c(C)c1,0,0.3775019,6443 -47970,COc1ccc(Cc2c(C)nc(N)nc2Cl)cc1,0,0.5033768,3085 -47979,Cc1cc(C)n2cc(CSc3nc4ccccc4[nH]3)nc2n1,0,0.27332205,11340 -47982,FC(F)(F)c1n[nH]c(=S)n1/N=C/c1ccco1,0,0.18362118,17836 -47997,CN(C)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1,0,0.41551587,5248 -48003,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccccc1,0,0.7684137,400 -48031,Cc1ccc(C(=O)NN2C(=O)CSC2=S)cc1,0,0.19507827,16957 -48073,CCOC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F,0,0.3726377,6622 -48097,CCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)C(N)=O,1,0.18183891,17975 -48099,N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1,0,0.2113019,15726 -48108,CSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1,0,0.42089984,5097 -48111,Cc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O,0,0.5131919,2907 -48114,COc1ccc(N(C(=O)CCCl)C(C#N)c2ccccc2)cc1,0,0.61401373,1511 -48119,CC(C)C1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1,0,0.35471416,7303 -48120,CCOC(=S)SCC(=O)N1CCc2cc(OC)ccc2C1C1C(=O)CCCC1=O,1,0.19542238,16935 -48130,Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3ccc(=O)oc3c2)c2ccccc2)cc1,0,0.52723145,2675 -48135,Cc1cc(=O)[nH]c(N/N=C/c2cccs2)n1,0,0.6389171,1261 -48137,Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1Cl,0,0.38438746,6215 -48140,O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F,0,0.37998128,6361 -48148,CN(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.21417311,15506 -48164,COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.16757035,19062 -48167,CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CC)c3ccccc3)c2)cc1,0,0.28448182,10665 -48199,Cc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3,0,0.43751037,4602 -48231,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)C,0,0.28125337,10876 -48249,COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)[nH]c2=O)cc1OC,0,0.39344937,5917 -48262,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/C=C/c3ccccc3)CC2)cc1,0,0.14619686,20614 -48263,COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.25618175,12444 -48265,CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O,0,0.6754803,949 -48272,COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(=O)CCl)c2ccccc2)cc1,1,0.842241,163 -48291,O=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N2CCCN12,0,0.51763743,2825 -48296,Cc1ccccc1NN=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.18006068,18105 -48303,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1,0,0.424649,4965 -48305,CCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,0,0.2990496,9837 -48317,N#CC(C#N)=Cc1cc2ccccc2nc1N1CCOCC1,0,0.5163736,2849 -48343,O=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.28467134,10652 -48351,O=C1O/C(=C/c2ccccc2)c2ccccc21,0,0.63888776,1262 -48368,CCOC(=O)c1c(NC(=S)NC(C)=O)sc(C)c1C,0,0.2108678,15764 -48375,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCO)cc1OC,0,0.5146721,2876 -48396,O=C1N(c2ccc(Cl)cc2)C(c2ccccc2)N2CCCN12,0,0.40352312,5588 -48400,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.5229672,2738 -48424,Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4cccs4)C3)c(-c3ccccc3)c2c1,0,0.36760458,6805 -48427,CC1CCN(Cc2c(O)ccc3c(=O)c(-c4nc5ccccc5s4)c(N)oc23)CC1,0,0.59289145,1722 -48434,O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1,1,0.9157991,52 -48437,Cc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCc2ccco2)cc1,0,0.33241886,8217 -48452,Cc1ccc(-n2ncc3c(SCc4cccc(C)c4)ncnc32)cc1,0,0.47341248,3705 -48461,O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cccnc1,0,0.54356,2420 -48476,C=CCn1c(O)c(C(C)=NCCC(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O,0,0.5068435,3029 -48496,CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1,0,0.30460942,9526 -48511,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,0,0.4886588,3389 -48518,CCn1c(O)c(N=NC(=O)CNc2ccc(C)cc2)c2ccccc21,0,0.57503843,1929 -48527,COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1,0,0.3340399,8142 -48528,COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1OC,0,0.38939992,6067 -48531,O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1,0,0.17512804,18495 -48542,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.69499695,801 -48555,COC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21,0,0.23567285,13879 -48558,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1,0,0.270354,11521 -48572,CCCS(=O)(=O)Nc1c(OC)ccc2c1c(C(=O)OCC)c(C)n2C,0,0.16898471,18954 -48584,Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccs3)c3ccccc3)cc2c1,0,0.42316082,5012 -48653,O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.52816606,2659 -48700,Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1C,0,0.7036598,746 -48711,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O,0,0.569594,2004 -48716,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.6313519,1332 -48728,COc1cc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)ccc1O,0,0.45698094,4083 -48733,C=CCN1C(=O)S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.37284282,6613 -48737,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.71203893,694 -48742,CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21,1,0.7743298,376 -48744,Cc1cccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c1C,0,0.47400025,3687 -48748,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.34452993,7706 -48751,Cc1ccc(/C=N/NC(=O)c2ccccn2)s1,0,0.68930984,838 -48756,O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1ccc(O)cc1,0,0.48416775,3488 -48763,Cc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)cn1,0,0.74777853,497 -48789,COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1,0,0.4651133,3894 -48790,C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O,1,0.3613486,7038 -48805,CC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3,1,0.88318783,88 -48811,O=C(N/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O)c1ccncc1,0,0.42334244,5007 -48856,c1ccc(Cn2c(-c3ccccc3)nc3nc4ccccc4nc32)cc1,0,0.6637016,1048 -48867,N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccccc2)cs1,0,0.6775757,933 -48875,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccco1,0,0.15406981,20055 -48878,COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1F,0,0.66446084,1040 -48895,CCN(CC)C(=S)SCC(=O)N1CCC(C(N)=O)CC1,0,0.21071869,15772 -48910,N#CNC(=Nc1cccc(F)c1)SCc1ccccc1F,0,0.25919294,12225 -48941,CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12,0,0.7394534,538 -48948,CCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O,0,0.3959239,5837 -48962,C=CCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S,0,0.15322718,20120 -48965,CNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.571725,1977 -48968,CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1ccccc1F,0,0.7076341,716 -48986,COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)c(OC)c1,0,0.271241,11470 -48993,Cc1ccccc1-n1c(O)c(/C=N/N2CCOCC2)c(=O)[nH]c1=S,0,0.32129967,8703 -48994,O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1,0,0.6391974,1259 -48998,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.24661334,13098 -48999,CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1,0,0.13404009,21415 -49004,COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1,0,0.2969433,9956 -49018,CCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12,0,0.7332097,567 -49048,Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)s3)nnc2-c2ccccc2)cc1,0,0.48907325,3375 -49059,CCc1c(C)nc2c(Br)cccc2c1SCCC#N,0,0.65367806,1121 -49080,CCOC(=O)Cc1csc(N/N=C/c2ccccc2)n1,0,0.43597227,4644 -49100,Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1,0,0.37637463,6485 -49110,COc1ccc(C(CCNCc2ccccc2F)c2ccc(F)cc2)cc1,0,0.5789519,1884 -49118,CCC(=O)c1ccc(-c2ccccc2)cc1,0,0.32448754,8547 -49142,CC(C)OP(=O)(OC(C)C)C(Nc1ccccn1)c1ccc(F)cc1,0,0.2578171,12316 -49146,Cc1ccc2oc(=O)c(/C=C(\O)CC(C)C)nc2c1,0,0.5052761,3053 -49160,COc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.7750656,375 -49181,CC(C)c1cc(C(=O)N/N=C/C=C/c2ccccc2)n[nH]1,0,0.48585832,3445 -49187,COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1,0,0.52324015,2736 -49199,CCn1c(O)c(/C=N/N2CCOCC2)c(=O)n(CC)c1=S,0,0.27588388,11192 -49205,O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.537505,2517 -49207,CC(/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O)=C\c1ccccc1,0,0.5505602,2302 -49213,COc1ccccc1/C=C/C=N/NC(=O)CCn1nnc2ccccc21,0,0.59221065,1739 -49232,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,0,0.34820575,7556 -49258,COc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1,0,0.25625032,12439 -49263,CCN1CNC(=S)N(C(C)c2ccccc2)C1,0,0.21879591,15171 -49267,Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccc(F)cc3)c(=O)[nH]c2=O)N1,0,0.2870722,10500 -49281,CCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1,0,0.52172565,2757 -49282,Cc1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1C,0,0.43390644,4706 -49294,COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1,0,0.13339767,21449 -49307,COC(=O)C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.41022125,5401 -49330,Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1C,0,0.19770442,16784 -49348,CC(C)Oc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1,0,0.7370025,556 -49365,CC(C)Oc1ccc(C(CC(=O)N(C)CCC#N)c2ccc(F)cc2)cc1,0,0.245481,13193 -49377,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.38181213,6306 -49400,O=C(O)c1ccc(Cl)nc1,0,0.16693255,19111 -49403,CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1,0,0.6989812,776 -49406,CSC(=S)N/N=C/c1c[nH]c2ccccc12,0,0.6279257,1366 -49424,Cc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1,0,0.41375452,5289 -49451,N#Cc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1,0,0.59667933,1683 -49458,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12,0,0.49722752,3215 -49469,CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=O)[nH]c2SC31,0,0.4308489,4806 -49487,Cn1c(=O)c(Nc2ccc(O)cc2)c2c3c(cccc31)C(=O)c1ccccc1-2,0,0.887022,80 -49490,COC(CNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1)OC,0,0.11198465,22585 -49540,CCOC(=O)CSCC(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.064300604,23852 -49572,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)C(c3ccccc3O)C2)c1,0,0.42258584,5034 -49584,CC(C)CCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O,0,0.4348546,4681 -49590,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1,0,0.60438347,1610 -49596,CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1,0,0.54331136,2424 -49608,Cc1cccc(-n2cc(-c3ccccc3)c3c(=O)[nH]cnc32)c1,0,0.6289765,1356 -49615,CCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.37928146,6387 -49641,CCCCCCC(=O)N/N=C/c1ccco1,0,0.50414896,3066 -49660,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1,0,0.5508621,2299 -49696,COCCn1c(=NC(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21,0,0.4396416,4544 -49703,Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1,0,0.63136256,1331 -49713,O=C(c1cccs1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1,0,0.6221264,1424 -49716,O=S(=O)(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1,0,0.16787922,19040 -49749,CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2983944,9865 -49757,Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1,0,0.39552847,5851 -49774,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1/C=C/c1ccccc1,0,0.6446726,1201 -49784,COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1,0,0.5407039,2469 -49798,CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1,0,0.18201928,17953 -49813,O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.55448514,2248 -49817,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.23834035,13696 -49854,CCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1,0,0.2575268,12335 -49855,C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.36052692,7072 -49856,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.11468802,22467 -49865,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(C)ccc1C,0,0.55613244,2226 -49869,Cc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1,0,0.2345507,13971 -49884,CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2,0,0.2978189,9897 -49885,COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1,0,0.63099825,1340 -49891,O=C1CN(C(=O)c2cc3ccccc3oc2=O)C(c2ccccc2)c2cc(F)ccc2N1,0,0.22988278,14325 -49896,CCOC(=O)c1c(NC(=O)C(C)Sc2c[nH]c3ccccc23)sc2c1CCC2,0,0.40822527,5455 -49900,O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2,0,0.18791117,17498 -49901,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.12028477,22203 -49905,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccc(OC)c(OC)c1,0,0.4822264,3531 -49915,CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1,0,0.5063537,3040 -49931,Cc1ccc(-c2nnc3ccc(SCC(=O)N4CCCc5ccccc54)nn23)cc1,0,0.2478104,13020 -49979,Cc1cccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)c1,0,0.34924257,7524 -50015,O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1)C(F)F,0,0.29188883,10218 -50027,O=C(COc1ccccc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1,0,0.1918451,17215 -50051,COC(=O)c1ccc(OCC(O)CN(CCO)CC(O)Cn2ccc3ccccc32)cc1,0,0.28499165,10632 -50053,Cc1ccc(C)c2sc(NC(=O)c3nc4ccccc4s3)nc12,0,0.72932535,596 -50055,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cc(C)ccc3C)c2c1,1,0.7554391,456 -50069,CCCCC/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.49683282,3222 -50083,Cc1ccc2nc(NNC(=O)c3ccc4c(c3)OCCO4)sc2c1,0,0.69526345,798 -50085,COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1,0,0.22265689,14895 -50088,Cc1cc2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2[nH]1,0,0.3879435,6106 -50089,Cc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12,0,0.5596955,2158 -50100,COC(=O)C1=C(NC(=O)C(C)(C)C)CCS1,0,0.15433134,20040 -50108,Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-],0,0.43821868,4579 -50112,COC(=O)C1=C(NC(=O)CCCCl)CCS1,0,0.644473,1204 -50118,COc1cc(OC)cc(C(=O)NNc2nc3cc4c(cc3s2)OCO4)c1,0,0.7140782,683 -50123,COc1ccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)cc1,0,0.54021007,2478 -50125,CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cc(OC)c(OC)c(OC)c1,1,0.5711095,1985 -50131,O=C(N1CCN(c2ccccc2)CC1)C1(c2cccs2)CCOCC1,0,0.2691326,11597 -50147,Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2n1C,0,0.55729437,2210 -50150,O=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1,0,0.13579245,21303 -50166,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.1449646,20701 -50191,Cc1ccc(C)c(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,0,0.34063748,7888 -50224,COc1ccc2[nH]c(C)c(CCNC(=S)Nc3cccc(C)c3C)c2c1,0,0.7057726,728 -50234,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.090624295,23358 -50235,O=C(Nc1ccccn1)C1(c2cccs2)CCOCC1,0,0.3606964,7067 -50237,Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1,0,0.62058127,1438 -50265,Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)c(C)c1,0,0.32618228,8477 -50266,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccs2)c1,0,0.23882745,13650 -50280,Cc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1,0,0.5110875,2952 -50287,O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1,0,0.23921391,13616 -50319,COc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1,0,0.21912797,15151 -50331,Cc1c(C(=O)C(=O)N2c3ccc(F)cc3CCC2C)c2ccccc2n1C,1,0.41447008,5273 -50339,CCOc1ccc(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)cc1,0,0.5664618,2052 -50341,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.5975874,1673 -50342,COc1ccc(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)c(OC)c1,0,0.47094247,3757 -50345,CCCONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.18369356,17829 -50354,CC1=CC(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)cc1,0,0.54028845,2477 -50361,O=c1c2ccccc2n2c(-c3ccc(F)cc3)nnc2n1Cc1ccccc1,0,0.43817198,4582 -50368,Cc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.27551192,11219 -50382,Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1,0,0.34189114,7832 -50402,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.28166774,10852 -50428,COC(=O)C(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1,0,0.6061428,1593 -50464,Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.28589553,10576 -50480,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC,0,0.61601585,1487 -50492,CC(=O)NC1C(OCc2ccccc2)OC(CO)C(OC(C)=O)C1OC(C)=O,0,0.24524912,13212 -50493,CCCCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2,0,0.42176223,5071 -50511,CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1,0,0.65190583,1145 -50517,O=C(NCCC1=CCCCC1)C(=O)c1c[nH]c2ccccc12,0,0.21290775,15614 -50525,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)CC1,0,0.08665707,23453 -50527,COC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1,0,0.47640505,3637 -50528,COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc1OC,0,0.6847983,878 -50529,CCC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1,0,0.18265417,17906 -50530,O=C(NCc1nnc(SCc2ccccc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.13834806,21143 -50576,Cc1sc(NC(=O)c2ccccc2)c(C(c2ccccn2)N2CCN(CCO)CC2)c1C,0,0.49385145,3274 -50580,Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1,0,0.44219047,4477 -50627,O=C(Cn1cc(SCc2ccc(F)cc2)c2ccccc21)N1CCOCC1,0,0.13196221,21540 -50636,CC(C)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.31409454,9064 -50642,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc(Cl)cc1,0,0.21997362,15094 -50665,COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1,0,0.17872262,18204 -50671,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCc1ccccc1,0,0.23674168,13809 -50673,Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1,0,0.7977137,294 -50688,Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1C,0,0.19117029,17265 -50706,O=C(C(Sc1ccccc1)c1ccc(Br)cc1)N1CCOCC1,0,0.18939811,17392 -50714,COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-],0,0.23579237,13869 -50715,CCCN(CC(=O)Nc1cccc(Br)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.0964015,23199 -50720,O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.17321749,18630 -50721,COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21,0,0.30969125,9265 -50732,NNC(=S)NCc1ccc2c(c1)OCO2,0,0.30040345,9767 -50776,C/C(=N\OCC(=O)Nc1ccccc1C(C)(C)C)c1ccc2c(c1)OCCO2,0,0.38608217,6156 -50792,O=C(COc1cccc(F)c1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.42451128,4972 -50811,Cc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1ccccc1,0,0.07664531,23674 -50832,Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc3c(c2)CCC3)CC1,0,0.28691912,10512 -50850,Cc1ccccc1-n1c(C)nnc1SCC(=O)NC1CCCc2ccccc21,0,0.09116407,23342 -50874,CCN(C(=O)CSc1nnc(Nc2cccc(C)c2C)s1)C1CCS(=O)(=O)C1,0,0.1273416,21819 -50887,CSC(=NC(C)c1ccccc1)NS(=O)(=O)c1cccs1,0,0.35858616,7140 -50888,CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2Oc2ccccc2)cc1,0,0.29324695,10151 -50890,Cc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)[nH]c2c1,0,0.1903851,17329 -50901,CC(C)(C)c1cc(NC(=O)CSc2nnc(N)s2)n(-c2ccccc2)n1,0,0.19189316,17209 -50906,Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1,0,0.3328461,8198 -50924,O=C(Nc1ccccc1OC(F)F)c1cc2c(s1)CCC2,0,0.5035307,3082 -50953,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1,0,0.20219372,16439 -50982,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1,0,0.7321398,577 -50987,Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1,0,0.7737953,378 -50991,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(Cl)cc1,0,0.3222122,8661 -50993,CC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,0,0.5836053,1836 -51012,O=C(COC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12134749,22148 -51032,CCC1CCCCN1C(=S)NC1CCCCC1,0,0.33373323,8155 -51034,Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1,0,0.4742289,3681 -51058,CC(NC(=O)COC(=O)Cc1ccsc1)c1ccccc1,0,0.17973654,18126 -51064,CCCCn1c(N)c(N(CCOC)C(=O)CCc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.19342971,17079 -51100,Cc1ccc(-n2nc(CN3CCOCC3)c(-c3ccccc3)c2N)cc1Cl,0,0.48295203,3512 -51111,COc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.13879403,21108 -51113,CC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C,0,0.25372434,12626 -51120,Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.62770253,1374 -51125,N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.69833314,779 -51159,Cc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1,0,0.063993834,23854 -51202,CC(C)C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1,0,0.4159305,5235 -51203,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,0,0.19339924,17083 -51206,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)cc(C)n1,0,0.28266484,10787 -51210,Cc1ccccc1-n1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc21,0,0.66383404,1047 -51216,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(F)cc1)N(C)C,0,0.23603308,13857 -51222,Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1,0,0.27769423,11069 -51249,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccccc1-c1ccccc1,0,0.3874799,6113 -51253,COC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.25508374,12516 -51256,Cc1ccc(N2CCN(/N=C/c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1,0,0.5481884,2336 -51262,O=[N+]([O-])c1cccc(/C([O-])=C(/C(=S)Nc2cccc3ccccc23)[n+]2ccccc2)c1,0,0.40772757,5478 -51269,CN1/C(=C\C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21,0,0.6993338,772 -51274,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1,0,0.7666185,411 -51276,CCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1,0,0.73234063,574 -51283,COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc(C)c1C,0,0.37890506,6394 -51285,Cc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1,0,0.7214978,635 -51299,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1cc(C)cc(C)c1,0,0.14107342,20971 -51305,COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.14286923,20849 -51306,O=C(COc1ccc2c(c1)CCC2)NCc1cccc(Cl)c1,0,0.27940437,10988 -51332,Cc1cc(C)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c(C)c1,0,0.39088705,6012 -51344,COc1ccc(C(=O)COC(=O)C(CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.19820026,16757 -51353,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl,0,0.26145104,12087 -51383,COc1cc(NC(=O)COC(=O)c2ccccc2F)cc(OC)c1,0,0.25097921,12795 -51385,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O,0,0.14970581,20358 -51387,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1Cl,0,0.1901608,17343 -51400,COc1ccc(NC(=O)CN(C)C2CCCCC2)c([N+](=O)[O-])c1,0,0.19324522,17100 -51417,Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C,0,0.449266,4284 -51418,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)ccc1Cl,0,0.14267826,20865 -51426,O=C(OCC1CC(c2ccccc2)=NO1)c1ccc(Br)cc1,0,0.34471688,7695 -51430,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1,0,0.42102617,5094 -51438,CC1CCc2c(sc3nc(CN4CCN(S(=O)(=O)c5ccccc5[N+](=O)[O-])CC4)[nH]c(=O)c23)C1,0,0.2194506,15125 -51463,Cc1c(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cccc1[N+](=O)[O-],0,0.5884256,1781 -51498,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.13524702,21340 -51504,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1,0,0.2170572,15296 -51516,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.33151945,8253 -51524,COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.3049316,9514 -51533,CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)ccc1C,0,0.14483953,20710 -51534,CCOc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1,0,0.33795166,7983 -51543,O=C(COc1ccccc1)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.1796909,18130 -51559,COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N,0,0.16921307,18936 -51562,CC(=O)c1ccc(NC(=O)C(C)OC(=O)C(C)Oc2cccc(C)c2)cc1,0,0.27305865,11355 -51571,CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12,0,0.18389522,17814 -51582,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1F,0,0.7372787,553 -51597,CCN(CC)Cc1nc2ncccn2c1Br,0,0.13370138,21432 -51599,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cn2)c1,0,0.45891112,4043 -51600,O=C(c1cccc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.3435174,7761 -51609,Cc1ccc(NC(=S)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1C,0,0.2283452,14447 -51629,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Br)cc1,0,0.23437864,13983 -51630,Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12,0,0.5574365,2205 -51632,CCCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.1833217,17852 -51654,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)C(C)(C)C)c1,0,0.14581719,20635 -51690,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O,0,0.19545572,16931 -51693,CN(C)S(=O)(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)ccc1Cl,0,0.09359738,23282 -51697,CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1,0,0.49581262,3238 -51708,O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0,0.24665615,13090 -51745,COc1ccccc1Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.50164515,3119 -51762,COc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1OC,0,0.3213076,8702 -51777,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccnc1Cl,0,0.18187223,17968 -51782,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.24895287,12933 -51793,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.09733852,23167 -51796,COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.26094928,12119 -51837,C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C#N)cc1,0,0.4981832,3192 -51840,O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1)c1cccs1,0,0.30886254,9315 -51844,Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2)cc1,0,0.21580827,15382 -51854,CC(C)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.36115357,7044 -51876,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N(C)C,0,0.11567548,22428 -51880,COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NC(C)C,0,0.5390724,2492 -51884,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1Cl,0,0.2531089,12661 -51886,Cc1nn(CC(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1[N+](=O)[O-],0,0.17711556,18326 -51912,COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(Cl)cc3Cl)CC2)cc(OC)c1OC,0,0.82775027,209 -51913,CC1(C)S/C(=N/N=C/c2ccco2)NC1=O,0,0.37873077,6401 -51930,N#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1,0,0.3169343,8927 -51934,CC(C)(C)C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.24195056,13438 -51942,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.44959787,4276 -51944,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21,0,0.3376114,7999 -51949,COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c1,0,0.16141893,19534 -51968,Cc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1,0,0.38738763,6117 -51984,COC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,1,0.38219878,6293 -52000,Nc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])s1,0,0.44733107,4339 -52001,Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)Cc2ccccc2)o1,0,0.74440277,516 -52013,COc1cccc2c(=O)cn[nH]c12,0,0.2524033,12707 -52102,N#CC1=C(N)Nc2ncnn2C1c1ccc(F)cc1,0,0.5124603,2920 -52107,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1,0,0.31926942,8812 -52125,Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.3026981,9627 -52130,O=C1NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1,0,0.58560437,1807 -52150,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(Br)s1,0,0.4626296,3956 -52173,COc1ccc(CC(C#N)(CO)c2nc3ccccc3[nH]2)cc1,1,0.48727518,3408 -52179,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccccc3)CC2)cc1,0,0.11498172,22455 -52185,Cc1cc(C)c(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,0,0.18973053,17364 -52204,COc1ccccc1CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,0,0.19138695,17250 -52233,CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(Cl)cc1,0,0.37362283,6574 -52253,CC(=O)Nc1cccc(S(C)(=O)=O)c1,0,0.26174307,12078 -52267,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(c2cccc(Cl)c2)CC1,0,0.30116045,9720 -52285,Cn1cc(CNC(=O)/C=C/c2ccc(Cl)cc2)cn1,0,0.25017947,12847 -52286,CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C,0,0.29603687,9997 -52290,Cc1cccc(OCC(=O)NNC(=O)C2CCCCC2C(=O)O)c1,0,0.17106788,18797 -52336,CCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(Cl)c1,1,0.26653466,11762 -52338,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1,0,0.30115288,9722 -52357,CCc1ccccc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1,1,0.31564945,8986 -52360,CCOC(=O)Cn1c(=NC(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.38216102,6294 -52364,Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1C,0,0.21546315,15409 -52386,COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O,0,0.2708988,11492 -52388,O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1,0,0.7719387,387 -52410,COc1ccccc1N1C(=O)C2CCC(c3ccccc3)CC2C1=O,0,0.3592053,7119 -52440,COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)sc2c1CCC2,0,0.22496292,14702 -52447,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.56241775,2118 -52448,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1,0,0.31109923,9200 -52470,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1,0,0.2561941,12442 -52473,CCOC(=O)/C(N=Nc1cc(C(=O)O)cc(C(=O)O)c1)=C(\O)CCl,0,0.6799707,910 -52477,Cc1ccc(O)c(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.4186981,5159 -52482,Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.31636974,8952 -52527,COc1ccc(C(C)=O)cc1CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1,0,0.22223452,14929 -52562,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1,0,0.5219438,2752 -52563,Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CC1,0,0.3463529,7631 -52568,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.27094364,11490 -52576,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1,0,0.3279483,8401 -52579,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(OC)cc1,0,0.5436149,2418 -52585,CC(Cc1cccs1)NC(=S)Nc1ccc(F)cc1,0,0.20073181,16553 -52596,C/C(=N\NC(N)=O)c1cccc(Cl)c1,0,0.4603702,4010 -52610,Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)cc1,0,0.21326022,15587 -52615,CCCC(C)NC(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.22404139,14779 -52640,Cc1ccc(Sc2ncccc2C(=O)O)c(C)c1,0,0.17833255,18235 -52645,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1,0,0.1595444,19687 -52648,CN(C)CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.20116083,16515 -52661,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl,0,0.19844998,16737 -52682,O=C1C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1,0,0.71101075,700 -52698,O=c1c(/C=N/c2ncn[nH]2)coc2cc(Br)ccc12,0,0.3870246,6132 -52700,Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccc(F)cc2)n1,0,0.12807184,21786 -52730,O=C(Cc1cccs1)N/N=C/c1ccco1,0,0.36149964,7032 -52744,O=C(CC1SC(=O)N(Cc2ccccc2)C1=O)Nc1nccs1,0,0.18931781,17399 -52750,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1,1,0.84192044,166 -52764,O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1,0,0.6895712,836 -52765,CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.4679162,3833 -52772,Cc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1,0,0.4054764,5534 -52776,O=[N+]([O-])c1ccc(O)c(/C=N/n2cnnc2)c1,0,0.53501,2556 -52780,O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1,0,0.19352591,17071 -52781,O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1,0,0.19352591,17072 -52790,O=C(O)COc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1,0,0.55395836,2255 -52793,CC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1,0,0.30629697,9439 -52794,COc1ccc(-c2cn(-c3ccc(OC)cc3)c(=S)[nH]2)cc1,0,0.5811378,1862 -52795,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,0,0.32397577,8571 -52797,C[C@@H]1C(=O)O[C@@H]2[C@H](O)C34[C@@H]5OC(=O)C3(O[C@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,0,0.49746895,3209 -52808,Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc12,0,0.24535802,13201 -52810,COc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1,0,0.534118,2572 -52822,O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.29292864,10165 -52823,Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.2891456,10370 -52833,N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2)s1,0,0.5536533,2266 -52861,Cc1ccc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1,0,0.45419607,4145 -52886,Cc1ccc2c(c1)c(N=NC(N)=S)c(O)n2Cc1ccccc1,0,0.6297735,1351 -52896,Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.1817013,17989 -52898,Cc1cc(C)cc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1,0,0.38204473,6298 -52899,CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O,0,0.07336233,23737 -52905,C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O,0,0.33244467,8216 -52908,COC(=O)CSc1nnc(NC(=O)/C=C\c2ccc3c(c2)OCO3)s1,0,0.16195561,19497 -52938,Cc1c(C(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1C,0,0.31197047,9161 -52942,N#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1,0,0.17059194,18830 -52979,CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1,0,0.25053835,12819 -52982,CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC(=O)N1CCOCC1,0,0.066303894,23827 -52989,C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc2ccccc2o1,0,0.31989962,8779 -52990,O=C(N/N=C1\CCc2ccccc21)c1ccccc1Cl,0,0.47548667,3653 -53007,CC1CCC/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)C1,0,0.30691344,9402 -53016,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C)on1)C2=O,0,0.14071049,20993 -53017,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.32105526,8719 -53018,Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1C,0,0.48564,3447 -53022,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2F)c1,0,0.27267396,11384 -53039,Cc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1,0,0.41138262,5357 -53045,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1,0,0.55623895,2225 -53077,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,0,0.54131305,2455 -53081,Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1,0,0.6880094,851 -53089,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.1273512,21817 -53093,N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1,0,0.2468684,13080 -53103,O=C1CC(C(=O)Nc2ccccc2)S/C(=N\N=C\c2ccco2)N1,0,0.2549976,12523 -53104,O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1,0,0.4831876,3508 -53106,NC(=S)N=Nc1c(O)n(Cc2ccc(F)cc2)c2ccccc12,0,0.60032964,1654 -53112,O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.42119047,5086 -53134,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1O,0,0.49464586,3261 -53149,Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1,0,0.27935237,10993 -53156,Cc1ccnc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)c1,0,0.4235087,5002 -53158,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1,0,0.42912441,4840 -53191,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)cc1,0,0.13456611,21390 -53209,COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1COC(C)=O,0,0.4449885,4409 -53213,COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1,0,0.63886493,1263 -53236,COc1ccc(NC(=S)NN(C)C(=S)Nc2ccc(OC)cc2)cc1,1,0.3280358,8393 -53243,COCCCN=Cc1c(C)[nH]n(-c2ccc(Br)c(C)c2)c1=O,0,0.29112482,10255 -53244,Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1,0,0.29423466,10095 -53282,O=C(O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.19866167,16726 -53316,O=C(O)C1CCC(CNCc2ccccc2Cl)CC1,0,0.2693076,11584 -53328,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c[nH]c2ccccc12,0,0.42904663,4844 -53357,NNc1nc2c(F)cc(F)cc2s1,0,0.42889065,4846 -53390,O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccccc1)CCO,0,0.7266511,612 -53395,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1,0,0.38906777,6073 -53396,Cc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C,0,0.2790802,11003 -53399,CCC(C)C1(CC)C(=O)NC(=O)N=C1N,0,0.22922435,14370 -53416,CSc1ccc(/C=N/NC(=O)CNc2cccc3ccccc23)cc1,0,0.67460155,960 -53421,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1,0,0.06719962,23817 -53488,Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccccn1,1,0.5729947,1961 -53509,CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.17706317,18334 -53514,O=C(N/N=C/c1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.597148,1678 -53522,O=C1NC(=Nc2ccccc2)c2ccc([N+](=O)[O-])cc21,0,0.646623,1183 -53533,O=c1[nH]c(C(Cl)Cl)nc2sc3c(c12)CCN(Cc1ccccc1)C3,0,0.40776014,5476 -53541,Cc1ccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)cc1,0,0.17186096,18743 -53551,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2Cl)c1=O,0,0.4844327,3481 -53565,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1,0,0.19754533,16801 -53566,Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,1,0.93566895,34 -53573,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,0,0.6152006,1495 -53577,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1,0,0.11607347,22404 -53584,COc1ccc(S(=O)(=O)N2CCSC2)cc1C,0,0.19979997,16630 -53618,O=C(CSc1nc2cc(Cl)ccc2s1)NCc1ccc2c(c1)OCO2,0,0.29209414,10211 -53619,CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1,1,0.952146,18 -53621,CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1,0,0.25934407,12217 -53622,CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3OC)c3ccccc3)nnc2n1,0,0.4371394,4613 -53628,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCc5sccc54)C3=O)c2C)cc1,0,0.22735249,14536 -53643,COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)[nH]2)c1,0,0.2561866,12443 -53644,COc1ccc2cc(C(=O)Nc3ccc(O)cc3)sc(=O)c2c1OC,0,0.6198604,1446 -53647,C#CCn1c(=NC(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21,0,0.42125434,5085 -53654,CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1,0,0.1324552,21510 -53677,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,0,0.24119546,13488 -53680,Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc(-c3cccnc3)ccc12,1,0.810607,253 -53684,CCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.56378293,2098 -53694,COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2OC)c1OC,1,0.7503989,488 -53698,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,0,0.81887096,231 -53706,COc1ccc(/C(C)=N/N=C2/NC(=O)CC(C(=O)O)S2)cc1,0,0.2871803,10494 -53708,Cc1ccc(OCc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1,0,0.16802908,19027 -53763,Cc1c(Br)c(-c2n[nH]c(=S)n2Cc2ccco2)nn1C,0,0.33954796,7929 -53779,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Cl,0,0.35746175,7186 -53794,CCOC(=O)c1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1,0,0.33083126,8271 -53805,CCc1cccc2c(C(=O)CSc3nncn3-c3ccc(OC)cc3)c[nH]c12,0,0.33450097,8131 -53809,Cc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1,0,0.22442831,14744 -53817,Cc1nc2ccccc2nc1OCC(=O)NCC(F)(F)F,0,0.28362092,10722 -53848,Cc1cccc(NC(=O)CCCSc2nc3ccccc3[nH]2)c1,0,0.22701119,14570 -53881,O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1,0,0.54291046,2433 -53884,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1,0,0.2132961,15584 -53893,CCCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.5624801,2116 -53918,COc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)[nH]c2c1,0,0.29716897,9938 -53924,O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1,0,0.50818765,3005 -53946,COc1ccccc1-n1cnnc1SCC(=O)c1c[nH]c2ccccc12,0,0.36337796,6975 -53952,COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl,0,0.29610994,9996 -53959,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.32972592,8323 -53965,COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1,0,0.17588827,18450 -53977,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccc(F)cc2)OC1=O,0,0.37577975,6507 -53999,O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1Cl,0,0.48250845,3524 -54008,CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.14792702,20487 -54037,Cc1ccc2c([N+](=O)[O-])cccc2n1,0,0.46497905,3899 -54054,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1OC(F)F,0,0.3605669,7071 -54056,Cc1nc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c(Cl)cc1Cl,0,0.41478688,5265 -54058,COc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1,0,0.47770435,3622 -54065,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(c1cccc(Br)c1)N1C(=N2)C(=O)Nc2ccccc21,0,0.4260444,4924 -54066,Cc1ccc(O)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1,0,0.43133196,4789 -54077,O=C(NNc1c2ccccc2nc2ccccc12)c1cccc(O)c1,0,0.81438947,242 -54093,Clc1ccc(-c2nnc(CNC3CC3)o2)cc1,0,0.20071548,16555 -54103,Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1[N+](=O)[O-],0,0.47199848,3741 -54118,CC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1,0,0.4223037,5049 -54177,COc1ccc(-n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1,0,0.42038685,5113 -54182,CCCCN(C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2970966,9944 -54190,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(O)cc1)c1ccccc1,0,0.32027146,8761 -54198,CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,0,0.28114903,10884 -54222,NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.4105789,5388 -54227,CN(C)CCCNC(=O)COc1ccc(Br)cc1Cl,0,0.19975299,16635 -54230,N/C(=N\OC(=O)CCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.18670245,17587 -54236,Cc1ccccc1CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5160063,2855 -54244,Cc1ccccc1C(=O)NCCSCc1ccccc1,0,0.20060533,16561 -54245,COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.4467655,4355 -54253,COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1,0,0.67828894,925 -54259,Cc1ccc(CSCCNC(=O)c2ccccc2)cc1,0,0.24547568,13194 -54265,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(CCO)CC1,0,0.2491243,12921 -54273,FC(F)(F)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.26794076,11678 -54277,COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.63269377,1316 -54289,Cc1ccc(C)c(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1,0,0.44435465,4427 -54300,CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1,0,0.32377875,8583 -54351,O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1,0,0.28020066,10944 -54378,O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1,0,0.51080596,2955 -54386,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1,0,0.50554776,3049 -54389,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1,0,0.33677664,8032 -54391,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl,0,0.12446901,21972 -54393,O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1,0,0.30161634,9696 -54397,COC(=O)c1ccccc1SC1CC(=O)N(c2cccc(C)c2)C1=O,0,0.19590649,16898 -54403,CCn1ncc(Br)c1C(=O)Nc1cc(C)cc(C)c1,0,0.22451212,14739 -54405,C/C=C/c1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1,0,0.46177772,3977 -54410,COCC(C)n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O,0,0.21917011,15148 -54422,CC(CCc1ccccc1)NC(=O)Cc1ccccc1,0,0.32449096,8546 -54429,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1cccnc1,1,0.25547895,12492 -54431,Cc1cc(OCC(=O)NC(C)(C)C)ccc1Cl,0,0.18695557,17575 -54437,COc1ccc(OCc2cccc(C(=O)NN)c2)cc1,0,0.28321007,10755 -54479,CCCNC(=O)CSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1CC,0,0.31763092,8881 -54487,O=C(CSc1nnc2n1CCCN2)c1ccc(Cl)cc1,0,0.13912907,21088 -54493,CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1,0,0.40275267,5615 -54521,CC1CCc2sc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1,0,0.5574543,2204 -54529,NC(=O)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1,0,0.2151683,15429 -54533,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.6501288,1166 -54556,Cc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c(C)c1,1,0.6404393,1240 -54571,CC(=O)Nc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1,0,0.2283362,14449 -54577,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1,0,0.47432798,3678 -54584,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2O)CC1,0,0.31705284,8922 -54600,CCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.35760865,7177 -54604,CCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(OC)c2)c(OC)c1,0,0.44246575,4472 -54613,COc1ccccc1NC(=O)C(=O)NCc1ccccc1Cl,0,0.2553303,12500 -54625,CCC(=O)c1ccc(OCc2ccccc2)c(OC)c1,0,0.25313812,12659 -54669,O=C(/C=C/c1ccccc1Cl)NCCc1ccc(F)cc1,0,0.18527424,17689 -54684,CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C,0,0.53227717,2601 -54699,O=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1,0,0.2321942,14169 -54732,CC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1,0,0.3151803,9011 -54747,Cc1ccc(OCC(=O)N2CCOCC2)cc1C,0,0.09522834,23234 -54761,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C1,0,0.21911414,15152 -54776,CCCCNC(=O)/C=C/c1cccs1,0,0.22870576,14420 -54806,Cc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C,0,0.26968125,11567 -54815,COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1,0,0.46780187,3835 -54822,Cc1nc(-c2ccc(NC(=O)c3ccccc3Br)cc2)cs1,0,0.5362317,2543 -54826,N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.22942075,14352 -54888,CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.24299417,13367 -54894,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.40464553,5560 -54897,CC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1,0,0.5686935,2017 -54902,Fc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1,0,0.4980336,3193 -54929,CCC(C(=O)Nc1ccncc1)c1ccccc1,0,0.26833373,11646 -54948,COc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C,0,0.11855642,22274 -54990,CCOC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OCC)c1ccccc1)c1ccccc1,0,0.22762002,14506 -54991,O=C(Cc1ccc(Br)cc1)Nc1ccccc1Cl,0,0.34138873,7855 -55013,S=C(Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.14209214,20896 -55015,C=CCNC(=S)N(CC=C)C1CCS(=O)(=O)C1,0,0.4517075,4215 -55040,CCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,0,0.23343417,14071 -55052,COCC(C)NC(=O)C(C)Oc1ccccc1,0,0.18537539,17684 -55060,COc1ccc(CCCC(=O)NC(C)c2ccccc2)cc1,0,0.24472268,13256 -55068,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,0,0.44642943,4364 -55071,CC(=O)NN=C1CCC(c2ccccc2)CC1,0,0.45353624,4165 -55087,CCCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1,0,0.2909188,10266 -55108,CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.2594733,12203 -55151,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.28000897,10957 -55154,COc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1OC,0,0.3734123,6581 -55167,CC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1,0,0.21354283,15565 -55200,COc1ccccc1N1CCN(C(=O)COc2cc(C)ccc2C)CC1,0,0.27974313,10973 -55214,O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1,0,0.28364244,10721 -55232,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1,0,0.39058736,6023 -55255,OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.24040727,13531 -55262,C=CCC(NCc1ccccc1)c1ccc(Cl)cc1,0,0.41427264,5276 -55267,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1,0,0.37830967,6419 -55280,Cc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccc(F)cc2)c1=O,0,0.27334738,11337 -55297,CC(=O)Nc1ccc2c(c1)c1ccccc1n2C(C)=O,0,0.48974368,3363 -55316,CC(C)(C)OC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.52918506,2643 -55321,CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.4900125,3356 -55326,CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)Nc1ccccc1OC,0,0.30060777,9748 -55337,COc1cccc(Nc2nc3ccccc3n2C(C)C)c1,0,0.44996646,4267 -55351,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.21175513,15694 -55361,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2cc(Cl)ccc2Cl)c1,0,0.26523602,11852 -55390,CCCCNC(=O)CCSc1ccc(C)cc1,0,0.18012002,18102 -55391,O=C(Cc1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.21316211,15592 -55404,CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1,0,0.627773,1372 -55416,CCOC(=O)Cc1csc(NC(=O)CSc2ccc(Br)cc2)n1,0,0.18175474,17985 -55443,NC(=O)N/N=C/c1ccc(N2CCOCC2)s1,0,0.506372,3038 -55470,C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.19069128,17308 -55490,O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl,0,0.29642344,9982 -55492,COC(=O)c1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.19162308,17230 -55501,Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.16722627,19086 -55514,C=CCN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,0,0.3433927,7765 -55515,CCOC(=O)C(=NCCCN(C)C)NNc1ccc(Br)cc1,0,0.3284869,8373 -55518,N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.1884352,17461 -55522,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.19121556,17263 -55542,CCNC(=S)Nc1cc(C)ccn1,0,0.2295399,14344 -55551,Clc1ccc(CNCc2cccs2)c(Cl)c1,0,0.41995773,5122 -55592,Cc1ccc2cccc(SCC(=O)NCC#N)c2n1,0,0.425993,4925 -55603,CSCc1ccc(C(=O)NCc2ccccc2)cc1,0,0.23217183,14171 -55605,O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.30547312,9480 -55678,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(F)cc2)cc1,0,0.44018456,4530 -55680,COc1ccccc1/C=C/C=N/NC(=O)c1ccncc1,0,0.56130683,2135 -55689,O=[N+]([O-])c1ccc(F)c(N=Cc2cccs2)c1,0,0.5442639,2402 -55704,COc1ccccc1NC(=S)NNC(=O)c1ccccc1Br,0,0.38084266,6332 -55741,C/C(=N\O)C(C)NC(=O)c1ccccc1,0,0.3027654,9622 -55753,CCN(/N=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1,0,0.7528997,469 -55767,CCCCCCN1C=CC=C/C1=C/C=C(C#N)C#N,0,0.37454334,6547 -55773,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)s1,0,0.22150569,14987 -55774,CCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1,0,0.1771162,18324 -55786,CC(C)(C)NC(=O)C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.16965573,18901 -55803,COc1cc(NC(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1,0,0.57572985,1921 -55832,Cc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.40420333,5576 -55839,CCCCCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.14646804,20590 -55846,CCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.14486413,20707 -55868,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C,0,0.41221336,5338 -55876,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1,0,0.44070736,4511 -55878,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(C(=O)O)c1,0,0.09610286,23212 -55903,O=N/C(C(=O)Nc1ccccc1)=C(/O)c1ccccc1,0,0.3653512,6900 -55962,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1F,0,0.6025648,1630 -55978,O=[N+]([O-])c1cccc(C2=NCCS2)c1,0,0.19978976,16633 -56002,COC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccc(C)cc3)c(=O)n12,0,0.36910415,6747 -56023,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,0,0.48230582,3528 -56099,C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1,0,0.54049116,2474 -56106,Cn1cnnc1SCC(=O)c1cccc([N+](=O)[O-])c1,0,0.11674159,22365 -56111,CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])SC2=Nc2cccc(C)c2C)cc1,0,0.24112757,13495 -56114,CCOC(=O)N/N=C/c1cccc(Cl)c1Cl,0,0.4868502,3428 -56152,CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.10569027,22850 -56166,CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1,0,0.6280759,1364 -56182,CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccccc1,0,0.64261657,1221 -56196,COc1cc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.5854799,1808 -56207,COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1OC,0,0.2139761,15522 -56209,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)sc(C(C)=O)c1C,0,0.2911859,10251 -56252,N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1,0,0.7504405,487 -56272,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1,0,0.1816504,17991 -56273,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.750749,485 -56279,CCC(/C=N/NC(=O)C(=O)N/N=C/C(CC)CC)CC,0,0.46433967,3914 -56289,COc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC,0,0.54163903,2450 -56290,CCNC(=S)N1CCN(c2ccccc2OCC)CC1,0,0.1959875,16892 -56307,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2cccc(C)c2)cc1,0,0.1347517,21372 -56323,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,0,0.40708643,5496 -56368,CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.28921384,10366 -56372,CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)sc(C)c1C,0,0.46841776,3821 -56384,Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C(=O)O)c1C,0,0.4147104,5269 -56391,O=P(Cc1cc(Br)ccc1O)(c1ccccc1)c1ccccc1,0,0.4186981,5160 -56398,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2ccc(Cl)c(Cl)c2)c1,0,0.25917372,12226 -56402,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCCC1=CCCCC1,0,0.15909402,19719 -56411,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1,0,0.2147684,15453 -56418,COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c1,0,0.29206175,10212 -56425,COc1cc(/C=N/NC(=O)Cc2cccs2)c([N+](=O)[O-])cc1OC,0,0.52168864,2758 -56481,O=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1Cl,0,0.21125604,15730 -56516,Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1,0,0.47303852,3719 -56521,CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,0,0.3709124,6670 -56522,O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(Cl)cn1,0,0.31724927,8911 -56566,Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1638172,19349 -56567,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2n1,0,0.290842,10272 -56578,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccccc1,0,0.27591327,11186 -56600,Cc1ccc(NC(=O)C(CC(C)C)NC(N)=O)cc1Cl,0,0.14281341,20856 -56605,COc1cccc(CSc2nc3ccccc3[nH]2)c1,0,0.28895453,10391 -56617,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1,0,0.47506282,3662 -56635,COc1ccc(CC(=O)Nc2ccc3nc(C)sc3c2)cc1OC,0,0.529267,2642 -56637,CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.15202089,20212 -56649,CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.26339838,11970 -56652,COc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1,0,0.42066675,5104 -56654,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(F)cc3)cccc2c1=O,0,0.24542744,13197 -56673,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,0,0.23366794,14046 -56674,CC(C)CNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.10754317,22773 -56677,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C,0,0.29771805,9904 -56678,Cc1c(Cl)cnc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1Cl,0,0.17912239,18175 -56694,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.13716614,21213 -56702,Cc1sc2nc(CSc3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1C,0,0.42110285,5092 -56726,COc1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1,1,0.48455352,3476 -56752,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1,0,0.2642816,11908 -56754,CCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1,0,0.53319794,2591 -56755,COc1ccccc1NC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1,0,0.28696582,10508 -56762,O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(Cl)cc1Cl,0,0.2285254,14435 -56793,CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1F,0,0.4134156,5301 -56835,COc1ccc(CCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1,0,0.14262053,20867 -56857,CCCNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.102958195,22953 -56860,CC(NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C,0,0.19738117,16809 -56874,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1,0,0.25274724,12688 -56903,COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,0,0.4237847,4989 -56906,CCOc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1,0,0.23275414,14121 -56909,Cc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)o1,0,0.38869035,6079 -56915,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.18458624,17751 -56928,COC(=O)CNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1,0,0.29828784,9871 -56931,N#Cc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1,0,0.23000747,14316 -56935,CCC(C)(C)NC(=O)/C=C/c1cccs1,0,0.4814036,3549 -56960,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.54222727,2446 -56962,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Cl)cc1,0,0.3619041,7024 -56974,COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1,0,0.15794027,19796 -57007,Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.18251947,17920 -57021,O=C(N/N=C/c1cccc(F)c1)NC1CCCCC1,0,0.3677523,6798 -57026,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.33563825,8073 -57031,CCC(C)/C(C)=N/NC(=O)C1COc2ccccc2O1,0,0.2885393,10417 -57091,C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2nncc2C(C)(C)C)cc1,0,0.57736504,1901 -57100,COc1cccc(/C=N/N2CCOCC2)c1O,0,0.41246912,5326 -57104,CCc1cccc(CC)c1NC(=O)COC(=O)Cc1ccsc1,0,0.20184387,16464 -57121,COC(=O)c1ccc(C)c(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1,0,0.3531543,7360 -57151,S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12,0,0.5419776,2448 -57168,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc(C#N)cc1,0,0.2015219,16486 -57218,Cc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+](=O)[O-],0,0.20312077,16347 -57258,COc1ccc2c(c1)c(CC(=O)Nc1ccccc1OC)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.5704639,1995 -57260,CCCCN(C(=O)CN1CC(C)OC(C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.066043146,23831 -57275,CCCN(CC1COc2ccccc2O1)C(=S)Nc1ccc(C)cc1,0,0.3415571,7845 -57285,CC(C)(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.09936067,23105 -57290,CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.19936568,16676 -57298,Cc1cccc(C)c1NC(=S)N(c1ccccc1)C(C)C,0,0.29424235,10094 -57306,COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1Cl,0,0.89461774,68 -57314,CC(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.10433235,22906 -57321,COc1ccc(CCNC(=O)COc2ccc(-c3ccccc3)cc2)cc1OC,0,0.4159025,5237 -57329,Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2C)c1,0,0.18106571,18033 -57345,CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1cccc(C)c1,0,0.14326605,20823 -57346,C/C=C/C(=O)OCC(=O)Nc1cc(-c2cc(C)c(C)cc2C)nn1-c1ccccc1,0,0.4130465,5308 -57359,COc1cc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OC(F)F,0,0.53586423,2548 -57386,N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1,0,0.61597747,1488 -57442,CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1,0,0.3031756,9597 -57443,CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccc(F)cc1,0,0.26955828,11574 -57449,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F,0,0.5873457,1789 -57455,COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)c(OC)c2)c1,0,0.2623441,12035 -57459,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.5554017,2233 -57464,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)cc1,0,0.39576608,5844 -57482,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,0,0.14189345,20912 -57487,Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c(C)n1-c1ccccc1,0,0.32478735,8534 -57496,CNC(=O)N(C1=NCCCCC1)c1ccc(Br)cc1,0,0.23236322,14157 -57497,CCNc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1[N+](=O)[O-],0,0.07797181,23642 -57499,COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1OC,0,0.38995075,6048 -57502,CCCCCCCCC(=O)NCCOc1ccccc1,0,0.3059327,9458 -57520,S=C(NCCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,0,0.6258759,1389 -57528,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc([N+](=O)[O-])c1,0,0.46269548,3955 -57540,COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O,0,0.105347626,22864 -57546,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccccc1,0,0.20489621,16206 -57569,COc1cccc(NC(=O)CN(C)C(=O)COc2ccc3ccccc3c2)c1,0,0.23927346,13610 -57570,COc1cc(NC(=O)COC(C)=O)c(C)cc1[N+](=O)[O-],0,0.16237037,19461 -57573,CCC(c1n[nH]c(=S)n1-c1ccccc1)N(C)C,0,0.18840474,17462 -57580,CCC(C)/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.63000214,1349 -57663,COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1,0,0.5659539,2061 -57665,Cc1c(C(=O)Nc2ccc(F)cc2)c2ccccn2c1CCc1ccncc1,0,0.51223326,2924 -57697,CCc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,0,0.20025346,16587 -57699,N#Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.056431953,23910 -57707,COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(C)cc13)CC2,0,0.5177442,2822 -57734,COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1,0,0.37897307,6390 -57749,COc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1,0,0.26222125,12047 -57751,O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F,0,0.23695679,13789 -57755,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OC(C)C(N)=O,0,0.46412566,3922 -57765,O=C(CO/N=C/c1ccc(OC(F)F)cc1)N1CCc2ccccc21,0,0.4816268,3545 -57785,Cn1c(N)c(C(=O)COC(=O)CSc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.10234886,22976 -57807,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccccc2Cl)n(C)c1=O,0,0.050798632,23941 -57810,COc1ccc(CNC(=O)C(C)OC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1,0,0.18923624,17409 -57812,O=C(NC1CCCc2ccccc21)c1ccccc1,0,0.2958284,10008 -57828,COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2,0,0.24642548,13117 -57861,CCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1,0,0.16297114,19409 -57864,O=C(NC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl,0,0.22353996,14820 -57891,CCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F,0,0.57404584,1943 -57908,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccccc3)n2)c1,0,0.40095896,5673 -57917,Cc1nn(CCO)c2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.5325241,2596 -57921,Cc1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.28648368,10535 -57924,COc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.17716244,18320 -57940,CCOc1ccccc1NC(=O)COC(=O)CSc1ccc(Cl)cc1,0,0.18933287,17398 -57951,COc1ccccc1/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.1568474,19865 -57965,COCCNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1,0,0.41373122,5291 -57975,O=C1OCCC1Sc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1,0,0.1560678,19920 -57978,Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1C,0,0.37987143,6371 -57986,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(C)cc1C,0,0.24936835,12903 -58007,Cc1ccc(C)c(OCCSc2nnc(-c3cccnc3)n2N)c1,0,0.21926972,15141 -58026,O=C1CN(C(=O)COC(=O)CNC(=O)c2ccccc2)c2ccccc2N1,0,0.102206476,22986 -58029,Cc1cccc(C)c1N=C1SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1CCc1ccccn1,0,0.39481762,5880 -58034,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.20104484,16526 -58073,Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(F)cc1,0,0.2115466,15706 -58105,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccccc1C,0,0.22738941,14530 -58115,Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)o1,0,0.59276634,1725 -58141,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)cc1,0,0.39179143,5980 -58145,NC(=O)C(=O)NN=C1CCC(c2ccccc2)CC1,0,0.34995294,7496 -58147,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(Cl)c1,0,0.5142629,2885 -58163,O=C1OCCC1Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1,0,0.2168431,15308 -58173,N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2cccnc2Cl)cc1,0,0.5710589,1986 -58189,O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1,0,0.35653165,7223 -58207,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c1C,0,0.609483,1561 -58219,O=C(Nc1ccccc1OC(F)F)c1oc2ccccc2c1COc1ccccc1,0,0.6751399,955 -58224,Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C,0,0.16290158,19413 -58242,O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC1CCS(=O)(=O)C1,0,0.19798802,16766 -58261,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1,0,0.33155543,8251 -58289,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,1,0.40959713,5417 -58309,CC(Sc1nncs1)C(=O)Nc1ccc(Cl)cn1,0,0.3262807,8471 -58320,Cc1cccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c1C,0,0.28146672,10864 -58328,CCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2c1=O,0,0.41968188,5132 -58341,COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)CC1,0,0.5548481,2240 -58401,CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl,0,0.20787361,15979 -58404,CCOCCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O,0,0.31108525,9201 -58405,CC(C)(C)c1cc(NC(=O)CSc2nncs2)n(-c2ccccc2)n1,0,0.26890582,11618 -58412,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)Nc2cccc(C)c2C)c1,0,0.38998252,6045 -58483,O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.11841445,22283 -58494,CCOC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1,0,0.31443742,9048 -58501,O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccccc2)CC1,0,0.36321023,6981 -58531,Clc1ccc(CSc2nnc3ccccn23)c(Cl)c1,0,0.2550589,12517 -58534,COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2)ccc1OC,0,0.24916779,12916 -58546,Cc1ccc(Sc2ncccc2C(=O)O)cc1C,0,0.18630826,17614 -58559,Cc1ccc(Oc2ncnc3sccc23)cc1,0,0.3683646,6778 -58566,CCc1cccc(C)c1NC(=O)CN(C)Cc1cccc(F)c1,0,0.27425644,11282 -58583,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,0,0.14825423,20466 -58589,Cc1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2n1,0,0.30850405,9327 -58595,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1,0,0.40417236,5577 -58596,CCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21,0,0.3494429,7516 -58597,CC(=O)N(c1nc(CCl)cs1)c1c(C)cc(C)cc1C,0,0.7579394,445 -58605,CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1,0,0.1893894,17394 -58619,Cc1cc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc12,0,0.1692343,18935 -58647,O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2F)s1,0,0.3227084,8633 -58648,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1,0,0.23297909,14102 -58651,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C,0,0.19540827,16937 -58672,CCOc1ncccc1C(=O)NCc1ccc(OC)c(OC)c1,0,0.34923756,7525 -58678,COc1cc2c(cc1NC(=O)C(C)Sc1nc3ccccc3n1C)oc1ccccc12,0,0.45801115,4059 -58689,Cc1cccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)c1C,0,0.0920127,23318 -58691,CC(C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1,0,0.13417095,21410 -58697,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1,0,0.45400232,4150 -58708,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1C#N,0,0.23322679,14085 -58718,CC(C)(C)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21,0,0.13961175,21052 -58727,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2)c1,0,0.5620831,2123 -58741,O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.19952373,16658 -58745,COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(Cl)c1OC,0,0.6146691,1507 -58755,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(S(=O)(=O)NC)c3)ccc21,0,0.23537931,13901 -58761,CCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.12326298,22038 -58764,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2Cl)n(C)c1=O,0,0.074907534,23710 -58776,Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2c[nH]c3ccccc23)c1,0,0.32829437,8382 -58810,CCOc1ccc(NC(=O)c2ccccn2)cc1,0,0.31522766,9008 -58816,Cc1cc(Cl)nc(N)n1,0,0.29719657,9937 -58817,S=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.35938987,7116 -58827,O=C(CNC(=O)c1ccccc1)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.22821644,14463 -58856,CC(C)CC(NC(=O)CCl)c1ccccc1,0,0.8685857,110 -58864,O=C(Oc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.49827594,3190 -58865,COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1C,0,0.49034292,3344 -58885,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1,0,0.21104121,15747 -58892,Cc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1,0,0.2953226,10034 -58932,CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3s2)sc(C(C)=O)c1C,0,0.3593385,7117 -58934,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl,0,0.37853384,6410 -58987,COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)[nH]c2c1,0,0.417903,5173 -58996,CC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1,0,0.15929477,19706 -59015,COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.20231469,16430 -59041,CCCCNC(=S)N/N=C/c1cc(C)ccc1C,0,0.47418422,3683 -59050,Cc1ccc(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1C,0,0.44812712,4316 -59064,CC(C)n1nc(C(=O)Oc2cc(Cl)ccc2Cl)c2ccccc2c1=O,0,0.51594037,2858 -59074,CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccccc2F)C(C)(C)c2ccccc21,0,0.28572616,10593 -59088,CCOc1ccccc1NC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1,0,0.4495977,4277 -59091,CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(Cl)cn12,0,0.26632765,11778 -59094,Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2cccc(Br)c2)n1,0,0.16425855,19321 -59108,Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.14898129,20411 -59134,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.23241195,14151 -59140,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1ccccc1,0,0.23213676,14174 -59152,Cc1ccc(-n2nc(C)c(C(C)(O)C(F)(F)F)c2N)cc1,0,0.48033804,3566 -59171,CCCCS(=O)(=O)Nc1ccc(C)cn1,0,0.2799891,10960 -59175,CC(C)CCn1c(O)c(N=Nc2ccccn2)c2ccccc21,0,0.35838804,7147 -59179,COc1ccc(-c2c(-c3csc(C)n3)c(C)nn2-c2ccccc2C)c(O)c1,0,0.65876883,1086 -59207,CC(Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.20134974,16503 -59210,CC(=O)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1,1,0.23038158,14286 -59213,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc21,0,0.38643554,6151 -59222,CCC(C)/C(C)=N/NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.4172922,5197 -59226,Cc1cc(C)cc(OCC(=O)OCC(=O)NCCC2=CCCCC2)c1,0,0.14713873,20559 -59242,O=S(=O)(/N=C(/Nc1ccc(F)c(F)c1F)c1ccccc1)c1ccccc1,0,0.20143218,16497 -59255,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.9400082,28 -59256,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1,0,0.5884544,1779 -59290,Cc1ccc(C)c(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1,0,0.43812165,4585 -59292,CCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.28603598,10567 -59296,COc1ccc(C)cc1N(C(=O)c1ccccc1F)c1nc2ccccc2s1,0,0.7095866,704 -59297,CCCCNC(=S)N(C)/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1,0,0.5622071,2122 -59321,Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C,0,0.3465842,7621 -59352,CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)nnc2n1,0,0.43407658,4702 -59356,c1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.6348749,1293 -59367,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2n1,0,0.15341453,20105 -59368,COc1ccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)cc1OC,0,0.26500937,11873 -59370,COc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1,0,0.100817956,23048 -59372,Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1,0,0.21991388,15096 -59381,CCc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,0,0.24652006,13106 -59383,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1,0,0.2804326,10926 -59384,COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1F,0,0.28693277,10510 -59393,O=C(/C=C/c1cccs1)NCc1cccnc1,0,0.17484364,18513 -59404,CCCNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(OCC)cc1,0,0.14235277,20879 -59413,Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1,0,0.2302244,14298 -59443,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1,0,0.34036127,7903 -59447,Cc1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2c1CCC#N,0,0.55661964,2221 -59475,O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,1,0.68569237,872 -59516,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1cccc(O)c1,0,0.46594307,3873 -59526,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C,0,0.2841494,10689 -59529,COc1ccc(-c2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2C)cc1,1,0.36352208,6965 -59548,Cc1ccc(-n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc3ccccc3c2=O)cc1,0,0.3126577,9129 -59558,COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1O,0,0.77828574,364 -59561,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccccc2Cl)cs1,0,0.2051478,16183 -59571,COC(=O)c1ccc(CNCC(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.24190706,13442 -59579,CCN(CC)CCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1,0,0.20709457,16044 -59642,CCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC,0,0.82502705,217 -59644,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1OCC#N,0,0.06795344,23809 -59661,CCNC(=S)N/N=C/c1cccc(C)c1,0,0.2699492,11554 -59662,Cc1ccc(-n2nc(C)c3c(C(=O)OCC(=O)N(C)C4CCS(=O)(=O)C4)cc(-c4ccccc4)nc32)cc1,0,0.4095037,5420 -59691,Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1Cl,0,0.31824958,8851 -59710,CCN(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1,0,0.2466157,13097 -59711,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.19170831,17223 -59785,Cc1ccc(OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c([N+](=O)[O-])n1,0,0.35289526,7369 -59790,COc1ccc(CCNC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.24902108,12928 -59805,CC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1,0,0.19688997,16831 -59855,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1,0,0.12479366,21956 -59871,COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.42144075,5079 -59872,O=C(CNc1ccc(Br)cc1)NNC1=NCCC1,0,0.28681135,10519 -59905,COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)cc1,0,0.40191388,5643 -59906,COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)CC2)cc1,0,0.40191388,5644 -59910,CCOC(=O)N/N=C/c1ccc(N(CC)CC)cc1O,1,0.86072546,126 -59914,Cc1ccc(C)c(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c1,0,0.26665148,11756 -59917,Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1,0,0.12705535,21834 -59918,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1,0,0.17291783,18649 -59925,CC(C)CNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0,0.1308836,21603 -59948,Cc1sc2nc3c(SC(C)C(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,0,0.73842776,547 -59953,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)cc1C,0,0.443181,4455 -59978,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1,0,0.4089642,5434 -59983,Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.29745072,9925 -59989,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C,0,0.0839804,23515 -60018,COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1,0,0.3516835,7413 -60028,CCC(C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.13018352,21656 -60034,COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC,0,0.15693593,19855 -60055,CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1,0,0.4863561,3436 -60058,Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C,0,0.30048215,9760 -60080,O=C(OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.68559384,873 -60086,Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1,0,0.31692183,8928 -60095,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.25447288,12567 -60115,O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1csc(-c2ccccc2)n1,0,0.27322975,11344 -60126,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.28847507,10421 -60144,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1,0,0.16764925,19057 -60159,CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2C1=O,0,0.1748593,18510 -60161,CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,0,0.18723755,17553 -60219,Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)c([N+](=O)[O-])n1,0,0.41667196,5217 -60226,CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1,0,0.26897135,11611 -60264,O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.32730868,8424 -60273,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)CCC2,0,0.122252546,22098 -60293,Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2)c1C,0,0.38305172,6259 -60318,CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C,0,0.3279467,8402 -60335,CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCc3ccccc32)ccc1Cl,0,0.19334583,17091 -60338,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1,0,0.24322973,13351 -60347,CCCCC1CCC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.16920827,18939 -60356,O=C(Nc1cccnc1)c1sc(Nc2ccccc2)nc1-c1ccccc1,0,0.71068704,701 -60357,O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.19853216,16730 -60361,Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)ccc1Cl,0,0.23427898,13992 -60367,COc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.12181401,22118 -60384,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccccc1Cl,0,0.2001143,16598 -60386,Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)s1,0,0.4748264,3665 -60398,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1OC(F)F,0,0.15925905,19707 -60408,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1C,0,0.34648252,7625 -60412,CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1,0,0.43889588,4560 -60414,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1,0,0.17838268,18228 -60432,COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.11697737,22355 -60433,O=C(O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,0,0.21363567,15558 -60454,O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)CSC1=O,0,0.121732526,22122 -60466,COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)cc2)c(C(=O)OC)c1C,0,0.30680367,9409 -60476,CNS(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,0,0.15492554,20003 -60479,COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c3ccccc3c2=O)cc1OC,0,0.5034823,3084 -60481,C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1,0,0.47614902,3641 -60485,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.16947585,18912 -60492,CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.36594835,6872 -60517,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1,0,0.41237816,5331 -60523,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.19318818,17104 -60524,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.37505642,6536 -60541,O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl,0,0.22875592,14415 -60559,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.20753357,16005 -60569,O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccccc1F,0,0.21334285,15580 -60585,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)c1,0,0.45243374,4193 -60586,Cn1cnnc1SCc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1,0,0.17279138,18658 -60591,Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc2c1=O,0,0.2671382,11723 -60613,CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1c(F)cccc1F,0,0.23413706,14009 -60619,CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.056138143,23911 -60623,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1,0,0.5381748,2505 -60639,CC(C)N(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1,0,0.2140169,15517 -60652,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1,0,0.17312427,18638 -60660,CN(c1ccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.2900415,10320 -60665,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1,0,0.38382286,6236 -60682,CCN(CC)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccccc2F)c1,0,0.28931722,10364 -60683,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1,0,0.39959025,5715 -60686,COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)cc1,0,0.2680332,11664 -60700,Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1,0,0.67080057,997 -60727,COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1O,0,0.5595299,2162 -60737,CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)ccc1Cl,0,0.19128475,17257 -60742,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F,0,0.19260198,17143 -60770,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccc(C)cc2s1,0,0.3854435,6173 -60795,CC(=O)c1cccc(S(=O)(=O)NCC2CCCCC2)c1,0,0.14945787,20373 -60799,CCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.07335863,23738 -60810,O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1,0,0.22381085,14799 -60840,O=C(O)c1ccc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.6577332,1093 -60854,Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1,0,0.43372875,4713 -60867,COc1ccc(NC(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.4012758,5666 -60879,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1sccc1C,0,0.42079714,5101 -60899,CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1,0,0.56201416,2124 -60907,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1,0,0.14851888,20450 -60922,COc1ccc(/C(C)=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1,0,0.32827926,8384 -60932,COC(=O)NNC(=O)c1ccc(C)c(Br)c1,0,0.22574215,14654 -60972,O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3cccc(F)c3)c2c1,0,0.2562694,12438 -60984,Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1,0,0.6848361,877 -60993,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1c(C)cccc1OC3)CC2,0,0.7660509,413 -60995,Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)n1,0,0.16142078,19533 -61008,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(C)cc2)c1=O,0,0.4803582,3565 -61010,Cc1oc(-c2ccccc2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21,0,0.26089644,12124 -61015,CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(F)cc1,0,0.40476614,5556 -61016,CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1OC,0,0.37195832,6642 -61019,O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.19976099,16634 -61031,CN(C)C(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1,0,0.5318895,2608 -61041,CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2,0,0.6638406,1046 -61074,CN(C)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc1,0,0.24520436,13218 -61081,CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,0,0.55247086,2277 -61088,COc1ccccc1C(=O)N(NC(=O)Oc1ccccc1)C(C)(C)C,0,0.2528999,12675 -61091,COc1ccc(C(=O)N(NC(=O)Oc2ccccc2)C(C)(C)C)cc1,0,0.22354013,14819 -61125,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2cccc(Cl)c2)c1=O,0,0.48282883,3515 -61165,Cc1ccc(C)c(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1,0,0.3982225,5764 -61168,CCOc1ccccc1CNC(=O)CCCc1cn(C)c2ccccc12,0,0.22492132,14703 -61179,CCCOC(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.12636174,21873 -61184,O=C(O)CC/C(=N\NC(=O)c1ccccc1Br)c1ccccc1,0,0.3753731,6520 -61215,COc1cc(OC)nc(S(C)(=O)=O)n1,0,0.2733665,11334 -61221,CC(Oc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24596593,13152 -61267,Cn1c(CCNC(=O)c2cccs2)n[nH]c1=S,0,0.18333133,17851 -61277,Cc1ccc(N=Cc2sccc2C)cc1C,0,0.5432945,2425 -61284,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,0,0.14149769,20933 -61287,NS(=O)(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1,0,0.35044172,7464 -61290,COC(=O)c1ccc(N2OC3(C)C=CC2CC3)cc1,0,0.3499142,7497 -61306,COc1cc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O,0,0.50851357,2996 -61325,Cc1cccc(C(=O)c2c[nH]cc2-c2ccccc2)c1,0,0.50529927,3052 -61326,COC(=O)c1ccc(-c2ccc(F)cc2)nc1C,1,0.3757203,6510 -61348,COc1ccccc1N(CC(=O)N/N=C/c1ccc(SC)cc1)S(C)(=O)=O,0,0.59495014,1695 -61354,CCCCNC(=S)NNC(=O)c1csc(C)c1C,0,0.23203564,14180 -61359,CCN(C(C)=O)N(CC)c1nc(Cl)nc(NC(C)C)n1,0,0.19768143,16785 -61368,CCOc1ccc2c(CC)cc(=O)oc2c1OCC,0,0.25451234,12564 -61389,Cc1ccccc1-n1c(-c2ccoc2C)n[nH]c1=S,0,0.4327156,4739 -61437,CCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.23121868,14235 -61438,CCOC(=O)c1nn(C)c(C)c1Cl,0,0.172509,18680 -61464,CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1,0,0.3523113,7388 -61481,CCc1cc(C(N)=O)c(NC(=O)c2ccc(OC)cc2)s1,0,0.32083046,8733 -61493,COc1ccc(Cl)cc1-c1nc(N)nc(N(C)C)n1,0,0.6786503,922 -61513,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OCC)c1,0,0.56780136,2029 -61529,CCOc1ccc(-n2nc3c(Cl)nnc(C)c3c2C)cc1,0,0.4167862,5213 -61535,CCn1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cn1,0,0.4515868,4217 -61537,CC(=O)c1cccc(N/C=C\c2nnnn2-c2ccc(F)cc2)c1,0,0.6759675,944 -61558,CCOc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1,0,0.55392367,2257 -61574,COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC,0,0.21763746,15251 -61662,Cn1c(=O)c2c(c3ccccc31)OC(C)(C)CC2,0,0.3129503,9115 -61667,CC(=O)N(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.4737746,3694 -61673,COc1ccc(CCNC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc1OC,0,0.13468497,21379 -61683,CCOC(=O)C1=C(N)OC(CCl)=C(C#N)C1c1ccsc1,0,0.9158386,51 -61709,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)C2)C1c1cccnc1,0,0.41571304,5243 -61712,CCOC(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.27564293,11207 -61717,S=C(Nc1cccc(Br)c1)c1ccccc1,0,0.37320557,6593 -61721,S=C(NCC1COc2ccccc2O1)Nc1ccc(Br)cc1,0,0.35712102,7196 -61724,CCc1nnc(NC(=O)CSc2nc3c(C)cccc3[nH]2)s1,0,0.18550807,17676 -61750,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1Cl,0,0.4078126,5474 -61786,CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccccc1,0,0.13826163,21150 -61790,CCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1,0,0.23277408,14119 -61808,NNC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2,0,0.32199717,8674 -61810,O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O,1,0.8812359,92 -61813,CCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1,0,0.16875121,18968 -61816,COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O,0,0.5796615,1878 -61840,Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)o1,0,0.3556377,7260 -61851,CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)cc(Br)c12,0,0.49357226,3280 -61885,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2,0,0.3399061,7914 -61888,COc1cc(OC)c(NC(=O)c2cccc(F)c2)cc1Cl,0,0.45539543,4116 -61900,COC(=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.22302853,14868 -61901,Cc1ccc(OCC(=O)NNC(=O)c2ccoc2C)c(Br)c1,0,0.31293416,9116 -61913,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1C,0,0.38292158,6268 -61924,Cc1cc([N+](=O)[O-])cnc1N1CCOCC1,0,0.34057307,7891 -61927,CN(C)C=Nc1c(C(=O)c2ccccc2)sc2nccc(N(C)C)c12,0,0.614801,1504 -61940,CCCCNC(=O)NNC(=O)c1ccco1,0,0.11790812,22307 -61941,O=C(N/N=C/c1ccco1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.82505774,216 -61959,COc1ccc(NC(=S)NNC(=O)C2CC2c2ccc(C)cc2)cc1,1,0.352438,7384 -62005,CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,0,0.8064873,268 -62024,O=C1CNC(=O)/C1=C/c1ccccc1,0,0.38946158,6065 -62029,O=C(N/N=C/c1c(F)cccc1Cl)c1ccc(Cn2cc(Br)cn2)o1,0,0.6200681,1443 -62038,CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1,0,0.25592,12459 -62044,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccc(Cl)cc1,0,0.64343196,1213 -62054,Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1,0,0.42072624,5102 -62073,Cc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)n1,0,0.6636998,1049 -62080,C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.44725722,4343 -62085,CCCCOc1ccc(CC(=O)NCC(=O)O)cc1,0,0.16853277,18985 -62089,Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1,0,0.13083301,21610 -62132,COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1,0,0.83655685,183 -62142,O=C(/C=C\Nc1ccc(Br)cc1)c1cccnc1,0,0.48367992,3498 -62163,Cc1ccccc1NC(=O)CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,0,0.12533061,21932 -62166,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1,0,0.5010395,3133 -62184,O=C(NCCO)c1cccc2c1-c1ccccc1C2=O,0,0.5000786,3149 -62186,O=C(NNc1cccc(Cl)c1)c1cccnc1Cl,0,0.32988083,8314 -62188,Cc1cc(C(F)F)nn1CC(=O)NCc1ccco1,0,0.2057202,16148 -62216,CCN(CC)c1ccc(N=Cc2ccccc2[N+](=O)[O-])cc1,1,0.824021,221 -62218,CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccnc1,0,0.3425205,7802 -62219,COc1ccc(NS(=O)(=O)CC(C)C)c(OC)c1,0,0.24343954,13337 -62220,CCOC(=O)c1nc2ccccc2nc1C,0,0.28680763,10520 -62224,COc1ccc(S(=O)(=O)NCC(=O)O)cc1C(=O)NC1CCCCC1,0,0.10925242,22692 -62244,CCN(CC)C1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1,1,0.7274511,607 -62279,COC(=O)c1cn(Cc2ccccc2C)nn1,0,0.1840904,17801 -62291,CC(C)CC(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.27476564,11259 -62335,CC(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,0,0.37183464,6645 -62352,CCC1CCC/C1=N\NC(=O)CCC(=O)Nc1ccccc1Cl,0,0.1461166,20619 -62374,Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)cn1,0,0.25733113,12358 -62379,CCCCC(=Nc1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.47731528,3631 -62394,Cc1nn(C)c(C(=O)N2CCc3ccccc32)c1Br,0,0.38044587,6346 -62402,CCOC(=O)C/C(C)=N/NC(=O)Nc1ccccc1,0,0.30065545,9746 -62406,COc1cccc(C(=O)NNc2nc(C)cc(C)n2)c1,1,0.42530248,4954 -62421,CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O,0,0.48783848,3400 -62450,Cc1cccc(NC(=O)CCSc2ccccn2)c1,0,0.27234662,11408 -62464,Nc1ccccc1Sc1ccccc1[N+](=O)[O-],0,0.45066282,4243 -62472,Cc1ccccc1Cn1nc(C)c(NC(=O)C(F)(F)F)c1C,0,0.21628003,15348 -62477,Cc1cccc2nc(-c3ccccc3)nc(N[C@@H](CO)c3ccccc3)c12,0,0.6814027,903 -62494,CC12CCC(C(=O)Nc3ccccc3)(C(Br)C1=O)C2(C)C,0,0.17418432,18551 -62500,Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1C,0,0.17023666,18851 -62502,Cc1c(C(=O)NNC(=S)Nc2cccc(Cl)c2)nnn1-c1ccccc1,0,0.40798685,5468 -62504,O=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(=S)NC1(O)C(F)(F)F,0,0.29727283,9933 -62517,COc1ccc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)cc1,0,0.5891193,1769 -62525,Cc1cccc(C(=O)NCCNC(=O)c2cccc(C)c2)c1,0,0.28439465,10670 -62536,Cc1ccccc1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.52037907,2775 -62558,O=C(N/C(=C\c1ccccc1)C(=O)N1CCN(CCO)CC1)c1ccccc1,0,0.11933469,22237 -62561,COC(=O)c1cn(Cc2c(C)cc(C)cc2C)nn1,0,0.25414363,12587 -62568,Cc1ccccc1Cc1n[nH]c(=S)n1N,0,0.23186927,14187 -62569,C=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC,0,0.31159922,9177 -62604,COC(=O)Cc1ccc(NC(=S)NCCC(C)C)cc1,0,0.29705954,9948 -62653,COc1ccc(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.16398956,19333 -62656,CSc1nc2ccc(Br)cn2c(=O)c1C#N,0,0.3770848,6455 -62658,O=C(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.14251955,20873 -62698,COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1,1,0.7013875,758 -62704,CCOC(=S)SCc1cn2ccc(C)cc2n1,0,0.30315617,9599 -62727,CCOc1ccc(NC(=O)c2cccnc2Cl)c([N+](=O)[O-])c1,1,0.3164027,8950 -62734,CC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1,1,0.55693716,2218 -62778,CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.4982033,3191 -62796,CCn1nc(C)c(/C=N\NC(=O)c2cccc(OC)c2)c1C,0,0.5447311,2397 -62798,CCCCNC(=O)NC1CCCC1,0,0.2399348,13565 -62802,COCc1cc(/C=N\NC(=O)COc2ccccc2)ccc1OC,0,0.5351395,2554 -62823,CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,0,0.51180184,2937 -62824,CCCCCCCCC(=O)N/N=C(\C)c1ccco1,0,0.22751537,14516 -62839,CSc1cccc(NC(C)=O)c1,0,0.25573045,12476 -62849,CCOc1ccccc1-c1cc(-c2n[nH]c(=S)n2CC)c2ccccc2n1,0,0.58267564,1846 -62859,COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)cc1Cl,0,0.111046486,22613 -62861,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)cc1,0,0.2902465,10312 -62882,NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(O)(C3)C1)C2,0,0.26615265,11785 -62885,COc1ccc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.34123987,7861 -62894,CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,0,0.46433687,3915 -62907,CC/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,0,0.4364354,4629 -62922,CCCCNC(=S)NNC(=O)c1csc(C)c1CC,0,0.19431093,17018 -62927,COCc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC,0,0.5940868,1706 -62929,C/C=C/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.62724626,1378 -62956,Cc1ccc(C)c(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1,0,0.48300296,3511 -62958,CCNC(=S)NNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,0,0.33895162,7949 -62960,CC1=NN(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)C(O)(C(F)(F)F)C1,1,0.5097974,2975 -62970,CONc1nc2nonc2nc1NOC,0,0.29075846,10278 -62973,CCn1nc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1C,0,0.43245286,4746 -62977,CC(Oc1ccccc1Cl)C(=O)N1CCOCC1,0,0.2667408,11752 -62979,CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCCOC,0,0.3696015,6724 -62987,CSc1nc(-c2ccc(F)cc2)cc(=O)[nH]1,1,0.30635822,9435 -62998,Cn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2,0,0.3989339,5736 -63009,O=c1[nH]n2c(=O)c3c([nH]c2c1N=Nc1ccccc1)CCC3,0,0.35746157,7187 -63040,Cc1ccc(-c2[nH]nc3c2C(C)C(C#N)=C(N)O3)cc1,0,0.6182266,1466 -63069,Cc1ccc(Sc2c(O)c3ccccc3n(C)c2=O)cc1,0,0.44526798,4396 -63082,O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.19409992,17034 -63086,Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C,0,0.41103318,5369 -63089,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,0.504143,3067 -63094,CC(=O)NC1=NN(C(C)=O)C(c2cccc([N+](=O)[O-])c2)S1,0,0.22366276,14808 -63095,COc1cccc(C(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1,0,0.30043456,9763 -63109,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.20705058,16050 -63140,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1OC,0,0.5211988,2761 -63181,Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CCCCC3C(=O)O)CC2)cc1,0,0.26548758,11840 -63186,COc1ccc(/C=C/C(=O)O)cc1COc1cccc(C)c1,0,0.63980865,1250 -63234,COc1cc(O)c2c(c1)COC2=O,0,0.4230675,5017 -63236,COc1nc(Cl)cn(-c2ccc(Cl)cc2)c1=O,0,0.4518444,4208 -63255,Cn1c(=S)[nH]c2[nH]c(=O)cnc2c1=O,0,0.28151467,10861 -63272,COC(=O)/C=C/c1ccsc1NC(C)=O,1,0.50053364,3145 -63288,CC(NS(=O)(=O)c1cccc(S(=O)(=O)c2ccccc2)c1)C(=O)O,0,0.26570034,11821 -63296,CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,1,0.82563454,213 -63306,COc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1,0,0.76394033,420 -63307,CCc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1,0,0.20040047,16573 -63316,N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.27123785,11471 -63319,Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)cc1C,0,0.17738198,18306 -63320,CC(=O)Nc1nc2nc(C)cnc2c(=O)[nH]1,0,0.2243939,14746 -63322,O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1,0,0.3263772,8467 -63330,CC1(C)CC(O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,0,0.2364432,13824 -63334,C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O,0,0.66687554,1025 -63363,O=C(CSc1ccccn1)N1CCOCC1,0,0.12987804,21677 -63367,Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)c1,0,0.34363458,7757 -63373,COc1cccc(/C=N/NC(=O)CSc2ccccc2C)c1OC,0,0.49830028,3189 -63381,Cc1c(Cl)c(=O)oc2cc(OC(C)C)ccc12,0,0.42974013,4825 -63395,CCCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1,0,0.3365163,8041 -63397,Cc1ccc2c(c1C)OC(=O)CC2(C)C,0,0.35616526,7238 -63411,CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O,0,0.18368375,17831 -63428,COc1ccccc1Nc1cc(C)nc2c(C)ccc([N+](=O)[O-])c12,0,0.78495216,339 -63440,CCOC(=O)CSc1nc(N)c(C#N)cc1C#N,0,0.34846696,7549 -63463,CCn1c(/C=N/NC(=O)c2ccc(OC)cc2)nc2ccccc21,0,0.7247115,620 -63475,CC12CCC(C(=O)Nc3ccccc3Cl)(C(Br)C1=O)C2(C)C,0,0.101754,23008 -63508,Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.64777,1174 -63523,Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1NS(C)(=O)=O,0,0.11473196,22465 -63532,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1,0,0.17260106,18674 -63537,CCCOC(=O)c1c(N)sc(C(=O)OCC)c1C,0,0.23573427,13874 -63538,Cc1cc(C(=O)N/N=C/c2sccc2C)no1,0,0.55986506,2155 -63541,CCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1,0,0.6312161,1334 -63568,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.40892452,5435 -63593,COc1ccc(CCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1,0,0.270255,11526 -63597,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,0,0.60296196,1626 -63619,Cn1c(CSCc2ccccc2)n[nH]c1=S,0,0.18393558,17810 -63629,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,0,0.3115393,9180 -63653,Cc1cccnc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.37834617,6417 -63667,CCN(CC)C(=O)c1ccc2c(c1)nnn2C,0,0.21890254,15160 -63732,CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O,0,0.27318746,11347 -63742,COc1ccc(C(=O)NCCSC2CCCCC2)cc1,0,0.2426007,13394 -63767,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3OC)CC2)c1,0,0.40049016,5686 -63772,Cc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1,0,0.3762551,6495 -63779,Cc1cc(OCCn2cnc3ccccc3c2=O)cc(C(C)C)c1,0,0.33485588,8109 -63785,Brc1ccc(C2N3CCCN23)cc1,0,0.20265025,16394 -63809,O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1F,0,0.45342505,4168 -63823,COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccco1,0,0.49856913,3185 -63830,COC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.097136885,23174 -63837,Cc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1,0,0.2539561,12606 -63847,CCC(C)c1ccccc1OCCOCCN1CCCC1,0,0.22508654,14695 -63881,O=C(CCC1CCCCC1)NCc1ccc(F)cc1,0,0.22661448,14598 -63898,Cc1ccc(C(C)(C)C)c(OCCOCCN2CCCC2)c1,0,0.2171503,15288 -63907,O=C(Cc1ccccc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.19226289,17181 -63910,COc1cccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.24026059,13541 -63924,COc1ccc(NC(=S)NC2CCCCCC2)c(OC)c1,0,0.23146233,14221 -63945,COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(N)=O)cc12,0,0.21635023,15342 -63952,CC(NC(=O)C1CCC1)c1ccc(Br)cc1,0,0.25610355,12448 -63966,C=CCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.3183129,8847 -63969,CCOCCOC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1,0,0.17831403,18238 -63979,COC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.22510901,14692 -63980,COC(=O)c1ccc(N2CN=C(c3ccc(C)cc3)NC2=S)cc1,0,0.6115345,1539 -63989,CN(C)c1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1,0,0.10350908,22939 -63991,CCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)cc2)cs1,0,0.37276572,6618 -64002,CC(C)(C)C(=O)NC(=S)NCc1ccccc1,0,0.3725553,6624 -64015,COc1ccc(-c2onc3ccc(Br)cc23)cc1,0,0.62220365,1423 -64027,O=[N+]([O-])c1ccccc1NCCOc1ccccc1,0,0.24371727,13316 -64031,COc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1,0,0.22860876,14426 -64042,Nc1cc(N2CCNCC2)c([N+](=O)[O-])cc1Cl,0,0.44099858,4500 -64052,COc1cc(/C=C/C(=O)NC(C)(C)C)ccc1OCc1ccccc1,0,0.4545858,4132 -64057,C=CCSc1ncnc2sc(C)c(C)c12,0,0.2765032,11142 -64062,Cc1cccc(NC(=S)NCCO)c1C,0,0.22984216,14327 -64079,CCC1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1,0,0.4411455,4492 -64083,O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CC1,0,0.3144897,9047 -64106,COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1,0,0.3340088,8147 -64108,O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccs1,0,0.3732836,6589 -64133,CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1,0,0.33133063,8260 -64135,COCCCNC(=S)NC1CCCCC1,0,0.42549965,4947 -64142,COc1ccc(NC(=S)Nc2ccc(OC)cc2OC)c(OC)c1,0,0.5767197,1908 -64160,CCOc1ccc(NC(=S)c2ccncc2)cc1,0,0.33306253,8187 -64165,Cc1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)s1,0,0.46373376,3930 -64175,Cc1cccc(NC(=S)N2CCCCC2)c1,0,0.25192654,12738 -64180,COc1ccc(/C=N/Nc2cc(C)nc(N)n2)cc1,0,0.73883027,545 -64188,S=c1[nH]nc(CCc2ccccc2)n1-c1ccccc1,0,0.30422127,9541 -64199,CCCCN(CCCC)C(=S)NC(=O)C(C)(C)C,0,0.34948322,7514 -64206,COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1OC,0,0.44926786,4283 -64207,COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C,0,0.35824177,7157 -64229,O=C(CNC(=O)C1CCCCC1)Nc1cc(Cl)ccc1Cl,0,0.2210477,15018 -64256,CC(C)OC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl,0,0.41625032,5228 -64266,CCC(NC(=O)CCCc1ccccc1)c1ccccc1,0,0.29211482,10209 -64273,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.21263464,15634 -64301,O=C1CCC([N+](=O)[O-])C(c2cc3c(cc2Br)OCO3)N1,0,0.3393228,7940 -64338,Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.3785287,6411 -64341,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1,0,0.20986068,15835 -64361,Cc1ccccc1NC(=S)NCc1ccco1,0,0.2285606,14431 -64366,CCCN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.565621,2066 -64369,Fc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1,0,0.09736127,23166 -64384,CC1CCCCN1C(=O)Cn1cc(C=O)c2ccccc21,0,0.35833254,7153 -64385,CCc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1,0,0.3555706,7261 -64391,COc1ccc(CCCC(=O)Nc2ccccc2F)cc1,0,0.27861723,11020 -64393,CNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.36835787,6779 -64402,Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1,0,0.30833083,9334 -64436,Cc1ccc(NC(=O)C(=O)NCCOc2ccccc2Cl)cc1,0,0.5457571,2380 -64456,Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.20463449,16225 -64468,CCNC(=S)NCCN1CCOCC1,0,0.21488671,15447 -64472,NC1=NC(=Nc2cccc(Cl)c2)c2ccccc21,0,0.49166718,3314 -64488,CCOC(=O)CSc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1,0,0.2090313,15903 -64501,COc1ccc(-n2c(Cc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1,0,0.3478989,7569 -64527,Cc1nn(C)cc1CNC(=O)c1cccc(F)c1,0,0.1316409,21559 -64531,CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc1[N+](=O)[O-],0,0.29803643,9884 -64546,CCOc1cccc(OCCCOc2cccc3cccnc23)c1,0,0.50570166,3047 -64556,CC(C)CC(=O)Nc1cccc(NC(=O)CC(C)C)n1,0,0.2733813,11333 -64568,COc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1,0,0.48710293,3412 -64573,COc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1,0,0.20687932,16059 -64580,Cc1ccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)o1,0,0.78727937,327 -64599,Cc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,0,0.42277548,5027 -64607,O=C(C(Cl)Cl)N1CCN(c2ccccn2)CC1,0,0.2634443,11968 -64609,CC1=C(C(=O)OC(C)(C)C)C(c2cccs2)NC(=O)N1,0,0.19755808,16799 -64630,N#Cc1nc(-c2ccccc2)oc1NCC1CCCO1,0,0.2672964,11717 -64641,O=C(Nc1ccc(Cl)cc1F)c1ccccc1Br,0,0.40362132,5584 -64652,COC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C,0,0.25642428,12427 -64657,O=C(/C=C/c1cccs1)N1CCOCC1,0,0.44859913,4301 -64685,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)o1,0,0.47465983,3670 -64689,O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.26599622,11795 -64699,O=C(NCc1cccs1)c1ccccc1[N+](=O)[O-],0,0.19162944,17229 -64703,CCOc1cc(C(=O)NCCCn2ccnc2)cc(OCC)c1OCC,0,0.24265055,13390 -64706,CC(C)c1ccc(C(=O)NCCCN(C)C)cc1,0,0.29246214,10193 -64710,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1,0,0.27108225,11481 -64720,CCOC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,0,0.36520854,6906 -64727,O=C(NCc1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.6063946,1590 -64732,Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C,0,0.631017,1338 -64743,CC(=O)Nc1ccccc1NC(=O)c1cccc2ccccc12,0,0.45921686,4035 -64767,CSc1ccccc1NC(=O)Cc1ccc(Br)cc1,0,0.29665208,9970 -64770,O=C(NC1CCCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.37473902,6545 -64779,CCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3119156,9163 -64786,CC(C)(C)NC(=O)C(=O)NCCC1=CCCCC1,0,0.11986729,22219 -64804,CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1,0,0.22690803,14575 -64823,CCC(=O)Oc1ccc2oc(=O)cc(C)c2c1,0,0.27357748,11319 -64858,COc1ccc(NC(=O)C(=O)NCCO)cc1Cl,0,0.18048391,18075 -64889,CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.16272475,19435 -64891,CCN(CC1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1,0,0.33850685,7960 -64897,CNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O,0,0.2600947,12166 -64900,O=C(/C=C/c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.5035127,3083 -64905,Cc1cc(C)c(NC(=O)CSc2nccn2C)c(C)c1,0,0.26081377,12131 -64912,O=C(O)Cc1ccc(NC(=S)NCc2ccco2)cc1,0,0.20861252,15930 -64914,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cccc(Cl)c1,0,0.14898336,20410 -64930,Cc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2,0,0.3415041,7849 -64968,Cc1ccccc1CSc1nc2ccccc2c(=O)[nH]1,0,0.26306644,11994 -64976,CC(C)Nc1nc(NC(N)=S)nc(NC(C)C)n1,0,0.30456477,9528 -64988,COC(=O)c1ccc(CSc2n[nH]c(C)n2)o1,0,0.23088713,14254 -64993,O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.35404292,7327 -64997,CCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1,0,0.47906575,3592 -65012,COc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1,0,0.31036013,9231 -65047,CCOc1ccccc1N1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.40154412,5655 -65050,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21,0,0.20983808,15838 -65057,COC(=O)c1c(NC(=S)Nc2ccc(CC(=O)O)cc2)sc(C)c1C,0,0.16326214,19382 -65058,COC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.27139014,11463 -65069,N/C(=N\OC(=O)COc1ccc(Br)cc1)c1cccnc1,0,0.24305145,13364 -65089,Cc1ccc(NC(=S)NN2CCN(C)CC2)cc1,0,0.35379863,7337 -65106,CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F,0,0.6473024,1179 -65144,CCOc1ccc2ccccc2c1/C=N\NC(=O)OC,0,0.7087418,707 -65148,O=C(CSCc1ccc(Cl)cc1)N1CCOCC1,0,0.16011657,19633 -65161,S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1Cl,0,0.3513606,7434 -65164,CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1,0,0.17952308,18152 -65165,O=C(Nc1ccccc1)Nc1ccc(Br)c(Cl)c1,0,0.41492876,5261 -65170,CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1,0,0.36489272,6919 -65182,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,0,0.31610075,8968 -65211,COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC,0,0.5839192,1830 -65225,O=C(c1ccccc1)N1CCN=C1c1ccccc1,0,0.32505733,8524 -65262,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1,0,0.39247477,5953 -65273,Cc1ccc(N2C(=N)SCC2=O)cc1Cl,0,0.17614476,18417 -65280,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccco1,0,0.47120765,3752 -65286,Cc1cccc(CSCCNC(=S)Nc2ccccc2)c1,0,0.30940074,9281 -65292,COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N)cc1,0,0.2577569,12319 -65297,COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N(C(C)=O)C(C)=O)cc1,0,0.26830956,11648 -65300,COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,1,0.9524061,17 -65301,CC(C)(C)OC(=O)CC[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)o1,0,0.28806904,10444 -65318,CC[C@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CC(C)C)NC(=O)OC(C)(C)C)nn1,0,0.13609992,21285 -65323,CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.21037033,15799 -65324,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1c(F)c(F)c(F)c(F)c1F,0,0.14205354,20900 -65325,C[C@@H]1CC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.20908214,15901 -65327,CC(C)(C)OC(=O)NC(CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.20559777,16152 -65331,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.45454195,4136 -65337,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.26904446,11606 -65347,CC(O)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.14762257,20522 -65359,Cc1ccc(S(=O)(=O)NNC(=O)CC#N)cc1,0,0.21204147,15671 -65374,Cc1ccc(S(=O)(=O)n2ccc(=O)[nH]2)cc1,0,0.24983476,12875 -65376,Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1,0,0.33897382,7947 -65384,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O,0,0.100901544,23043 -65404,Nc1ccccc1C#CCCCCO,0,0.28973883,10338 -65479,O=C(CSc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.19337071,17089 -65518,CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.5204697,2774 -65520,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1,0,0.22558884,14665 -65543,CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1,0,0.06656181,23826 -65559,CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)NC1c1ccc([N+](=O)[O-])cc1,0,0.088094346,23418 -65566,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.17817539,18248 -65580,COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.2054679,16164 -65603,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O,0,0.108701065,22723 -65635,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(-n2cnnn2)cc1,0,0.2475963,13033 -65661,[O-]C1=N/[N+](=C/c2ccccc2)CC1,0,0.4733591,3707 -65680,CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C1CC1,0,0.237067,13779 -65699,CN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O,0,0.2906764,10284 -65736,Cc1nn(CC(=O)O)c(C)c1N,0,0.06543508,23845 -65753,Cc1cc(-c2ccccc2)n2nc(N)nc2n1,0,0.4282872,4864 -65779,Cc1ccc2cc3c(nc2c1)OCC3,1,0.5600739,2152 -65804,CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1,0,0.24527887,13207 -65813,CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.3150108,9021 -65816,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1,0,0.14964442,20363 -65820,Cc1sc(NC(=O)CSc2nnnn2C(C)C)c(C#N)c1C,0,0.40344062,5592 -65824,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc(F)cc1,0,0.1976068,16790 -65828,COc1ccc(NC(=O)c2c[nH]c(=O)n(-c3ccc(C)c(C)c3)c2=O)cc1OC,0,0.3922073,5964 -65831,CC(C)(C)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4cccnc4)c32)cc1,0,0.59321934,1716 -65858,Cc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1C,0,0.29333374,10146 -65867,CCSc1nc(C)nc2sc(C)c(C)c12,0,0.4580755,4057 -65881,Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)no1,0,0.15195303,20215 -65898,COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)CC1,0,0.5373796,2524 -65956,CCOc1ccc2nc(-c3cc(NC(C)=O)ccc3O)sc2c1,0,0.78715265,328 -65959,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)cc1,0,0.44502437,4407 -65960,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.22676848,14586 -66005,COc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1,0,0.54629606,2372 -66025,CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1,0,0.16017063,19626 -66045,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.31620827,8963 -66057,Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.3085645,9325 -66058,Cc1cc(NC(=O)Cn2cnc3c(nnn3-c3cccc(F)c3)c2=O)no1,0,0.14496635,20700 -66060,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(C)cc1,0,0.37155178,6657 -66081,CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1,0,0.15508364,19991 -66095,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1,0,0.45376253,4159 -66096,Cc1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O,0,0.187028,17569 -66128,Cn1cnc([N+](=O)[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1,0,0.44564712,4383 -66138,CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO,0,0.25239474,12708 -66155,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.153943,20066 -66156,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.25813144,12291 -66200,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24662657,13095 -66210,CN1CCN(C(=O)C2=C[C@H](C(C)(C)C)C[C@H](OCCCCO)O2)CC1,0,0.16285379,19417 -66213,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.23567489,13878 -66228,COc1ccc(C(=O)CC2SC(N)=NC2=O)cc1,0,0.19406484,17036 -66260,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccc(F)cc2)cs1,0,0.31403366,9067 -66264,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(C)cc3)ccc21,0,0.41100013,5373 -66298,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22554654,14668 -66303,CCOc1ccc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)sc2c1,0,0.48418468,3487 -66311,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.36274397,6999 -66312,Cc1cccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.3727092,6620 -66313,COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)oc1ccccc12,0,0.3574934,7183 -66314,COC(=O)c1cc(N=Nc2sc(N)nc2C)cc(C(=O)OC)c1,0,0.4165172,5222 -66331,C/C(=N\Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.61921287,1448 -66350,O=C(CSc1ccccc1)NC(=O)NCc1ccccc1,0,0.28408217,10695 -66361,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1,0,0.4229904,5019 -66382,Cc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)cc1,0,0.35521987,7277 -66386,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1,0,0.6503351,1163 -66399,COC(=O)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)cc1,0,0.19513439,16951 -66415,COCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.22118716,15009 -66422,COc1ccc(N2CCN(C(=S)Nc3ccc(C)cc3C)CC2)cc1,0,0.18713574,17563 -66443,COc1cc(S(=O)(=O)N2CCCCC2)c(OC)cc1Br,0,0.29712546,9940 -66446,O=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.4140526,5283 -66451,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1,0,0.3402974,7904 -66463,CC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.1404888,21002 -66466,CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1,0,0.21395463,15525 -66469,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.23372674,14041 -66476,O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1=O,0,0.23347822,14066 -66483,Cc1nn(C)cc1CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.37579784,6506 -66496,O=C(O)CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1,0,0.22958812,14339 -66507,COc1ccc(-n2cc(CN(C)C(C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1,0,0.5472485,2351 -66522,Cc1cccc(C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)c1,0,0.22087751,15029 -66525,CC(C(=O)O)n1cc(Cl)cn1,0,0.1737775,18592 -66528,O=C(O)CN1CCc2ccccc2C1,0,0.18777265,17511 -66539,COC(=O)CCC(=O)Nc1nccs1,0,0.19428849,17020 -66541,COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCc1ccccc1,0,0.19886558,16707 -66629,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2ccc(NC(C)=O)cc2)C1,0,0.25004804,12859 -66635,CCn1nc(C)c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1C,0,0.35343087,7350 -66649,COC(=O)c1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.17084363,18809 -66653,COc1cccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1,0,0.55203515,2284 -66662,NC(=O)c1nnn(-c2ccccc2)c1N,0,0.22597432,14647 -66678,CCN1CCCC1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1,0,0.4901696,3350 -66682,Cc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.27115905,11476 -66696,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.25637895,12433 -66698,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.09637013,23204 -66705,O=S(=O)(Nc1nccs1)c1ccc(F)cc1,0,0.28090632,10900 -66712,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)o1,0,0.28957042,10348 -66713,COC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1,0,0.3174815,8894 -66727,COc1ccc(Cn2nnnc2C(CC(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.1877062,17519 -66745,Cc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1C,0,0.2551574,12512 -66747,Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)c1,0,0.5502644,2305 -66748,Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.7131748,686 -66770,CC(=O)OC(C(=O)NC1CCCCC1)c1cccc(F)c1,0,0.17354788,18606 -66781,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.43791932,4593 -66783,CN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.17590182,18447 -66785,C=C(C)Cn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S,0,0.16465561,19287 -66797,COCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.21078452,15769 -66823,CC(=O)N/N=C/c1cc(C(C)(C)C)cc(/C=N/NC(C)=O)c1O,1,0.83112526,199 -66833,O=S(=O)(c1ccccc1Cl)N1CCC(O)(c2cccnc2)CC1,0,0.2754196,11221 -66883,CCCNC(=O)/C=C/C(=O)O,0,0.20188127,16460 -66902,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1,0,0.5907936,1756 -66907,CC(=O)Nc1ccc2nc(NC(=O)COc3ccccc3)sc2c1,0,0.32107332,8717 -66909,Cn1c(CCc2ccc(N)cc2)nc2ccccc21,0,0.45101488,4232 -66910,COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C,0,0.23070116,14269 -66924,Cc1ccccc1C(=O)NC1CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.16044088,19599 -66935,Cc1cc(C)c2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2c1,0,0.28775817,10459 -66944,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.37995106,6362 -66946,Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N,0,0.398075,5769 -66953,Cc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1C,0,0.0740768,23718 -66956,O=C(Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1,0,0.2245277,14736 -66971,CCCOc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1,0,0.28047046,10923 -66983,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C,0,0.112945855,22542 -66988,O=C(c1cc2ccccc2o1)N1CCCC1,0,0.2192969,15138 -67010,Fc1ccc(NC(=S)NCc2cccnc2)cc1,0,0.24787402,13017 -67016,Cc1cc(=O)cc(C)n1-c1ccc(Cl)cc1,0,0.397778,5781 -67040,CC(=O)c1ccc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1,0,0.4173705,5193 -67041,COc1ccc([N+](=O)[O-])cc1NC(=O)CC1SC(=Nc2cccc(C)c2C)N(/N=C/c2cccc(OC)c2OC)C1=O,0,0.40538988,5538 -67056,O=C(NCCSc1ccccn1)c1ccc(Cl)cc1,0,0.27471304,11262 -67058,COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.2062702,16111 -67072,Cc1cc(C)c2cccc(N)c2n1,0,0.35661384,7219 -67074,COC(=O)c1cn(C(=O)c2ccccc2)c2ccccc12,0,0.36160475,7030 -67085,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(Br)cc1,0,0.6685617,1010 -67101,CN(C)c1nc(N(C)C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.36541244,6898 -67106,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1,0,0.28003675,10955 -67114,CC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.22147705,14988 -67115,CCCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC)cc1,0,0.33214706,8234 -67127,Cc1cccn2cc(-c3cc4ccccc4oc3=O)nc12,0,0.6636347,1050 -67140,CCCC1NC(=S)NC(C)=C1C(C)=O,0,0.2977279,9902 -67165,COc1ccc(CONc2ncnc3nonc23)cc1[N+](=O)[O-],0,0.43233186,4749 -67167,CS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)CC1,0,0.1962082,16878 -67175,CCc1ccc2nc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)sc2c1,0,0.38533992,6181 -67194,CCC(=O)Nc1ccc(Oc2ccc(NC(=O)CC)c(NC(=O)CC)c2)cc1,0,0.18485285,17726 -67199,Cc1cc(C)c(C(=O)Nc2cccc(F)c2)c(Cl)n1,0,0.37787965,6434 -67218,Cc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1,0,0.31712806,8918 -67220,O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1,1,0.7719098,388 -67223,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cnccn1,0,0.4253123,4952 -67232,CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)cc1,0,0.41250387,5325 -67233,CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.2860587,10564 -67281,COc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1,0,0.37784275,6435 -67282,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1,0,0.19648008,16859 -67286,CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.27700648,11114 -67287,O=C(CN1CCCCC1)Nc1ccccc1Cl,0,0.1783578,18232 -67289,COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)c2csnn2)cc1,0,0.16680095,19122 -67298,Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N,0,0.31728488,8907 -67351,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.10411797,22912 -67361,O=S(=O)(/N=C(/Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1)c1ccccc1,0,0.2953537,10032 -67401,COCCCC1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1,0,0.08801541,23420 -67415,CC(C)N1CCN(Cc2ccoc2)CC1CCO,0,0.15684168,19866 -67421,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccccc1Cl,0,0.24742158,13042 -67431,CC1CCCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1,0,0.08352118,23527 -67514,CCCNC(=S)N1CC2(C)CN(C(=O)C(=O)OC)CC(C)(C1)C2=O,0,0.21202701,15672 -67526,CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.32407734,8564 -67530,O=C(NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O)c1ccc(Cl)cc1,0,0.15464632,20018 -67553,C=CCNc1cc(C)oc(=O)c1C(=O)CC,0,0.32405025,8566 -67561,CCC(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.19907734,16692 -67576,Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.49219817,3307 -67582,CC(=O)N1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.115585454,22431 -67592,CC(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.16967008,18899 -67613,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1,1,0.7470136,501 -67630,CN(Cc1ncc[nH]1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.31083488,9219 -67661,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CN2CCCC2=O)C1,0,0.10377973,22925 -67697,CC(C)c1ccc(NC(=O)C(c2ccccc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1,0,0.20117307,16514 -67708,COc1ccccc1-c1cc(C(=O)N2CCCc3ccccc32)no1,0,0.6008208,1648 -67731,CC(C)N(CCO)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1,0,0.061879598,23875 -67739,Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccccc1,0,0.39279005,5946 -67797,C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1,0,0.17880517,18197 -67820,Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O,0,0.57998985,1874 -67834,COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O,0,0.4070902,5495 -67836,CCOC(=O)C1CCCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)C1,0,0.09467503,23250 -67847,CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.35359135,7344 -67863,CCOc1ccc(OCC)c(NC(=O)CCSCCc2ccccn2)c1,0,0.18538827,17683 -67878,COc1ccc(Cl)cc1NC(=S)N1CCC(c2ccc(C)cc2)C1,0,0.19960672,16647 -67901,COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1,0,0.264809,11887 -67907,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2Cl)cc1OC,0,0.542307,2445 -67914,CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10945663,22681 -67918,CC(=O)N1CC2(c3ccccc3)CN(C(C)=O)CC(c3ccccc3)(C1)C2=O,0,0.19242057,17166 -67926,Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,0,0.28679207,10522 -67929,COc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1,0,0.26211733,12050 -67948,O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1,0,0.16977136,18892 -67950,COCCNC(=O)c1cn(C)c2ccccc2c1=O,0,0.16374472,19355 -67962,CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccnc2)c1,0,0.25199494,12732 -67965,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)n1,0,0.081326365,23575 -67969,COc1ccc(C2CCCN2C(=S)Nc2ccc(C)cc2C)cc1OC,0,0.14143053,20938 -67970,COc1ccc(C2CCCN2C(=S)Nc2ccccc2C)cc1OC,0,0.13310376,21470 -67979,CCc1nnc(NC(=O)c2ccc(OC)cc2)s1,0,0.25173086,12751 -68061,COCC1CCN(Cc2cn[nH]c2-c2cc(OC)c(OC)c(OC)c2)CC1,0,0.4868859,3426 -68082,CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1,0,0.055345755,23915 -68090,COCCN(C)Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.56702197,2042 -68105,CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1,0,0.902315,60 -68115,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(C)=O)cc2)cc1Br,0,0.46514875,3893 -68120,CCn1ccnc1CN1CCCC(C(=O)c2cc(Cl)ccc2OC)C1,0,0.31155363,9179 -68125,Cc1ccc2nc(SCC(=O)Nc3nonc3N)[nH]c2c1,0,0.328934,8345 -68138,CCOc1cccc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c1O,0,0.37348977,6576 -68141,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)c(OC)c1,0,0.20711344,16036 -68155,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cn1,0,0.3036908,9566 -68183,COC(=O)CCCC(=O)NC(C)c1cnn(-c2ccccc2C)c1C,0,0.07823947,23638 -68241,CCSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1,0,0.11075853,22628 -68243,COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1,0,0.33299056,8190 -68249,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O,0,0.61916065,1451 -68253,Cc1ccccc1NC(=O)C1CC(=O)OC12CCOC(C)(C)C2,0,0.0967601,23187 -68255,COC(=O)c1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,0,0.18568929,17656 -68261,CC(C)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.19106868,17278 -68269,O=C(C(=O)N1CCOCC1)c1cn(Cc2c(F)cccc2Cl)c2ccccc12,0,0.26667067,11755 -68270,CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccccc1,0,0.19812648,16760 -68285,CN(Cc1ccno1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.15795028,19794 -68332,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc2c(c1)OCO2,0,0.65448433,1115 -68334,COc1ccc2nc(N/C(N)=N/C(=S)Nc3ccccc3)nc(C)c2c1,0,0.69587165,792 -68378,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1,0,0.20602196,16130 -68380,COc1ccccc1CNC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.14128754,20954 -68387,Cc1ccc(Cc2nc(-c3ccncc3)no2)cc1,0,0.13416192,21411 -68388,CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1,0,0.34725025,7591 -68397,COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1Br,0,0.29825786,9874 -68407,CC(Nc1c([N+](=O)[O-])c(=O)oc2ccccc12)c1ccccc1,0,0.51515096,2870 -68423,O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(Cl)cc2)c1=O,0,0.34982163,7504 -68427,Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1,0,0.5308569,2621 -68429,CCOC(CNC(=O)Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)OCC,0,0.53562534,2549 -68431,CC(C)OC(=O)NC(C)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08761798,23430 -68457,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC,0,0.15359147,20091 -68478,CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.6334162,1308 -68482,Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1,1,0.8573565,131 -68491,OCC1(CCc2ccccc2)CCN(Cc2cc(Cl)ccc2O)CC1,0,0.39300364,5938 -68521,CSc1ccc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1,0,0.1661226,19179 -68523,COc1cccc(CNC(=O)CCC2CCCN(Cc3cc(Cl)ccc3O)C2)c1,0,0.3285462,8368 -68530,Cc1ccccc1CN(CC1CCC(C(=O)O)CC1)C(=S)Nc1ccccc1F,0,0.2423467,13408 -68534,Clc1cccc(Cl)c1COc1ccccc1CNn1cnnc1,0,0.2917823,10224 -68536,CN(C)C(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1,0,0.23932032,13602 -68558,O=C(Oc1c(Br)cc(Br)c2cccnc12)N1CCCCC1,0,0.4928818,3294 -68590,CSc1ccccc1C(=O)NCc1ccccc1C,0,0.1731339,18635 -68610,CCC/C=N/NC(=O)c1ccc(F)cc1,0,0.5542543,2249 -68620,CCOCc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1,0,0.34350854,7762 -68637,CC(=O)N(CN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1,0,0.20476396,16218 -68689,COc1ccccc1-n1c(CNC(=O)c2cccs2)n[nH]c1=S,0,0.20661746,16078 -68698,CCN(CC)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.10590923,22840 -68712,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)C(=O)NCC(C)C,0,0.15363336,20086 -68730,CCOc1ccc(CCN2CN(CC)CNC2=S)cc1OCC,0,0.28414845,10690 -68739,COCCCNC(=O)CNC(=O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12,0,0.21860135,15186 -68746,O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)c1ccc(Br)cc1,0,0.52301913,2737 -68752,CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1,0,0.16623022,19169 -68753,CC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C,0,0.28913885,10372 -68760,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(Cl)cc1)C2,0,0.37054223,6690 -68765,CN(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.29088622,10269 -68766,CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O,0,0.5838532,1832 -68813,CC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1,1,0.66014224,1073 -68829,CC(=O)Nc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.1895449,17376 -68830,Cc1ccc(/C=N/NC(=O)CNC(=O)COc2ccc(Cl)cc2)o1,0,0.4805862,3562 -68839,CCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2,0,0.39103228,6005 -68851,CCCN1C(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C1Nc1ccc(OC)c(OC)c1,0,0.5738533,1947 -68854,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCc3ccc(F)cc3)c(C)n2n1,0,0.28412902,10691 -68862,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)c(OC)c1,0,0.27378434,11305 -68910,Cc1ccc(CNc2ccc3c(c2)ncn3C(C)C)cc1,0,0.4613468,3990 -68939,O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1cccs1,0,0.30248746,9647 -68955,CCOC1OC(=O)C(Cl)=C1Nc1cc(C)ccc1C,0,0.45047817,4253 -68977,COCCNC(=O)c1ccc(-c2csc(C)n2)cc1,0,0.27640292,11149 -68984,Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccccc3Cl)CC2)cc1,0,0.08563047,23479 -69024,COc1ccccc1Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],0,0.5971674,1677 -69027,COc1ccc(/C=C/c2nnc(NC(=O)COc3ccccc3)s2)cc1,0,0.58854735,1778 -69057,COC(=O)c1ccsc1NC(=O)c1cccc(OC)c1,0,0.27671194,11128 -69074,C=CCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1,0,0.29536107,10031 -69105,CNc1nnc(-c2ccc(OC)cc2)s1,0,0.2547418,12545 -69107,CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC,0,0.5608838,2141 -69145,Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c([N+](=O)[O-])c1,0,0.5559582,2228 -69157,COc1ccc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)c(OC)c1,0,0.17586318,18454 -69160,Cc1cc(C)c(NC(=S)NCC2CCN(C(C)c3ccccc3)C2)c(C)c1,0,0.29937014,9826 -69165,CCOc1ccccc1N(C)C(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12,0,0.3992845,5724 -69175,O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15736105,19826 -69182,Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccncc2)cc1,0,0.54049927,2473 -69193,CC(=O)c1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.20648727,16093 -69204,O=C(NCCOc1ccccc1)C1CCCCC1,0,0.20226829,16432 -69211,CCOc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1,0,0.771401,390 -69227,CN(C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1,0,0.45062315,4245 -69241,Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2C)cc1C,0,0.3069871,9394 -69261,CC(Oc1ccc(Br)cc1)c1nc2c3ccccc3nc(=S)n2[nH]1,0,0.7064067,723 -69279,Cc1cc(C)cc(NC(=O)C2CC(=O)n3ncnc3N2)c1,0,0.23643729,13825 -69293,COc1cc(C(=O)NNC(=O)c2ccoc2C)cc(OC)c1OC,0,0.46292377,3947 -69300,O=C(CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F,0,0.20106424,16522 -69302,Cc1ccc(C)c(N(C)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)c1,0,0.7941963,303 -69310,Cc1c(OCC(=O)N(C)C)ccc2c3c(c(=O)oc12)CCCCC3,0,0.30385646,9557 -69323,CCn1ccnc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.20215754,16443 -69342,COc1ccc(CNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1,0,0.273613,11316 -69344,Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1cccc(C(=O)O)c1,0,0.4102821,5397 -69346,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15203889,20211 -69347,O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1,0,0.33510858,8095 -69351,Cc1nc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2n1C,0,0.431758,4777 -69353,CCOC(=O)N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1,1,0.40690663,5502 -69362,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccs1,0,0.39502546,5874 -69363,COc1ccccc1/C=C/C(=O)NCc1cccnc1,0,0.22724856,14549 -69365,CC(C)(C)N(Cc1ccccc1)C(=O)CCc1ccccc1,0,0.33233336,8221 -69375,COC(=O)CCCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.07885111,23630 -69381,COc1ccccc1Nc1nc2nonc2[nH]c1=O,0,0.4124414,5327 -69416,COc1ccc(OC)c(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,0,0.24079768,13513 -69423,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1,0,0.22746433,14519 -69429,Cn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.38078105,6335 -69443,CC(CCCC(C)(C)O)NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.1599933,19649 -69472,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(CN2CCOCC2)cc1,0,0.2957256,10015 -69473,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1F,0,0.39818728,5766 -69476,CCCCc1ccc(NC(=S)NCCO)cc1,0,0.3720939,6640 -69481,CCOc1ccc2c(c1)[nH]c(=S)n2C,0,0.28723362,10491 -69486,COc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1OC,0,0.7206178,645 -69495,COc1cc(NC(=S)NCC2CCCO2)c(OC)cc1Cl,0,0.2681341,11658 -69497,COc1ccccc1/C=N/NC(=O)CC(=O)NC1CCCCC1,0,0.29497498,10055 -69515,COc1ccc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)c(OC)c1,0,0.28873336,10404 -69520,O=C(CO)N/N=C/c1c2ccccc2cc2ccccc12,0,0.72982496,590 -69559,COc1ccc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1OC,0,0.4576699,4072 -69566,Cn1cnnc1Sc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.45827198,4052 -69588,CCn1ccnc1CN1CCCC(C(=O)c2ccc(OC)cc2OC)C1,0,0.25693026,12386 -69613,Cc1ccccc1SCCNC(=O)c1ccccc1Br,0,0.22874318,14416 -69624,CC(Sc1nc(O)c(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1,0,0.3834399,6246 -69634,N#Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(F)c1,0,0.3549247,7293 -69638,NS(=O)(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,0,0.22026552,15076 -69642,CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C,0,0.23930672,13605 -69661,Cc1cc(C)n(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.2611218,12107 -69682,CSc1cccc(NC(=O)N2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)c1,0,0.18671264,17586 -69684,Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.32591283,8490 -69688,O=C(COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(F)cc1,0,0.34642515,7628 -69689,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)C3CC3)CC2)cc1Cl,0,0.09251045,23305 -69693,O=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.21256217,15639 -69707,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F,0,0.16051564,19593 -69711,COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1,0,0.23297547,14104 -69725,CCOC(=O)c1cnc(SCC(=O)N2CCOCC2)nc1N,0,0.09627804,23207 -69735,CC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,0,0.8745381,99 -69769,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccoc3C)C2)c1,0,0.20289735,16372 -69772,COc1ccc(OC)c(Nc2nnc(C)c(=O)[nH]2)c1,0,0.29949757,9817 -69779,CCCOc1ccc(C2CC(=O)NC2=O)cc1,0,0.21911359,15153 -69783,COc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1Cl,0,0.5159573,2857 -69844,COC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)cc1,0,0.20852901,15937 -69863,OCC1(Cc2ccccc2)CCCN(Cc2cn[nH]c2-c2ccccc2)C1,0,0.3788266,6398 -69905,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.20022358,16590 -69953,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.17119935,18789 -69966,CCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.19479755,16978 -69985,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC(O)CC2)c(C)s1,0,0.6313901,1330 -69998,Cc1cccc(-c2ncc(CN3CCN(CC(C)C)C(CCO)C3)cn2)c1,0,0.26609966,11788 -70014,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccnc1,0,0.35671887,7216 -70032,O=c1c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2n1O,0,0.43051314,4812 -70036,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1,0,0.15831673,19762 -70057,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCc2ccccc21,0,0.42412445,4983 -70076,CC(C)Oc1cccc(C(=O)C2CCCN(S(C)(=O)=O)C2)c1,0,0.17499311,18505 -70086,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,0,0.7953226,298 -70099,O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12,0,0.51206416,2928 -70116,CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.28484565,10643 -70121,COC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.32396185,8572 -70138,O=C(NCc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(Br)cc1,0,0.48733735,3407 -70139,O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O,0,0.2721706,11419 -70154,CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1,0,0.50824606,3003 -70155,CN=C1SC(CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1,0,0.33590686,8062 -70158,CCCn1nnnc1NCc1ccc(F)cc1,0,0.09546237,23229 -70166,COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cccc(C)c1C,0,0.80014735,287 -70169,CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O,0,0.41368613,5294 -70186,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1,0,0.60059994,1649 -70190,CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2cnccn2)cc1,0,0.2627556,12010 -70204,Cc1ccc(S(=O)(=O)N2CCOC2C(Cl)(Cl)Cl)cc1,0,0.1787828,18199 -70222,Brc1ccc2nc(N3CCCC3)sc2c1,0,0.4465191,4362 -70236,C/C(=N/NC(=O)COc1cc(C)ccc1C(C)C)C(=O)O,0,0.23202665,14181 -70237,CC(C)(C)c1ccc(/C=C/C(=O)O)s1,0,0.5594437,2164 -70286,Cc1cc(C)c(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c(C)c1,0,0.3758847,6502 -70289,CC(=O)NCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O,0,0.23019435,14302 -70298,C=CCN(CC=C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.1816116,17993 -70299,CCn1cc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c(C)n1,0,0.47087902,3759 -70305,Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCc1ccco1,0,0.14669938,20583 -70308,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21,0,0.07032609,23777 -70316,CCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C,0,0.19173917,17222 -70333,COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.23647168,13822 -70336,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCC(=O)Nc3cccc(C)c3)n2)cc1,0,0.19272745,17138 -70354,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2ccccc2O)C1,0,0.3297224,8324 -70360,CCOC(=O)N1CCC(N2CCN(Cc3ccccc3)C(CCO)C2)CC1,0,0.16392624,19339 -70377,CCC/C(=N\NC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.27332896,11338 -70379,O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1,1,0.729868,589 -70386,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.14794257,20484 -70436,COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1,0,0.59569603,1688 -70475,COc1ccc(-c2cc(C(=O)NCCCn3ccnc3)no2)cc1,0,0.1569003,19859 -70511,O=C(N/N=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1,0,0.59029543,1760 -70526,CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1cccs1,0,0.31900153,8816 -70537,CCCCN(CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1,0,0.20860976,15931 -70609,COc1ccc(F)cc1C(=O)C1CCCN(C(=O)Cc2c(C)noc2C)C1,0,0.27775127,11066 -70625,CCn1nc(C)c(CN2CCCC(CO)(Cc3ccccc3)C2)c1C,0,0.24592575,13155 -70643,Cc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,0,0.28818548,10433 -70666,Cc1ccc2nc(-c3ccccc3)c(CC(=O)O)c(C(=O)O)c2c1,0,0.29235113,10199 -70670,CN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.4454101,4393 -70671,COC(=O)CN1C(=O)N/C(=C/c2ccc(C)o2)C1=O,0,0.51004887,2971 -70674,OCC1(Cc2ccccc2)CCN(Cc2cc3ccccc3o2)CC1,0,0.4054887,5533 -70694,COc1ccc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)c(F)c1,0,0.3797447,6376 -70722,O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.13057132,21630 -70730,COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1,0,0.26530334,11851 -70751,Cc1ccc(CN(c2ccc(C(=O)NCC3CCCO3)cc2)S(C)(=O)=O)cc1,0,0.2558613,12465 -70763,COc1cccc(C(=O)Nc2cnn(C(C)C)c2)c1,0,0.27059942,11506 -70785,Cc1nc([N+](=O)[O-])c(C(=O)OCc2cccc(Br)c2)n1C,0,0.38427985,6220 -70802,COc1cc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.36709124,6823 -70814,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)n1O,0,0.30807126,9355 -70863,CC(C)N1CCN(Cc2cccn2-c2nccs2)CC1CCO,0,0.16208851,19490 -70870,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.2858451,10581 -70896,Cc1nc(-c2ccc(C(=O)Nc3cccc(Br)c3)cc2)cs1,0,0.49976432,3159 -70905,COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1,0,0.4688325,3812 -70915,COc1ccc(Cl)cc1NC(=O)c1noc2c1CCCC2,0,0.24474993,13251 -70917,COc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC,0,0.32318833,8604 -70919,CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1,0,0.24627537,13128 -70941,O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)cc1,0,0.34188366,7834 -70957,CC(=O)c1cccc(NC(=O)c2noc3c2CCc2ccccc2-3)c1,0,0.4943498,3266 -70976,COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)c(F)c3)c(=O)c3sccc32)cc1OC,0,0.21853189,15189 -70980,O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1,0,0.622253,1422 -70987,COc1ccccc1C(=O)NC(=O)OCCn1c(C)cnc1[N+](=O)[O-],0,0.42050934,5107 -71013,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C,0,0.16041179,19600 -71016,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3cc(F)c(F)cc32)c1C#N,0,0.29028177,10308 -71024,COc1ccc(Cc2n[nH]c(=S)n(N)c2=O)cc1,0,0.24344386,13336 -71036,CCc1cccc(C)c1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1,0,0.23267192,14130 -71067,Cc1ccccc1-c1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.24631633,13124 -71076,Cc1ccc(-n2c(O)c(/C=N/c3ncc(Br)cc3Br)c(=O)[nH]c2=O)cc1,0,0.4539081,4153 -71084,CCCCC(CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1,0,0.23456305,13968 -71097,NC(=O)CSc1nnnn1-c1ccccc1Cl,0,0.122763,22063 -71109,Cc1nc([N+](=O)[O-])c(NCCCO)n1Cc1ccccc1,0,0.44270995,4463 -71133,Cc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O,0,0.11660639,22376 -71136,Oc1ccccc1/C=C/c1noc(-c2ccccc2O)n1,0,0.6418614,1229 -71191,CC(C(=O)NCc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.19563012,16918 -71196,CCc1cc2c(SCC#N)ncnc2s1,0,0.32721412,8428 -71202,CC(=O)c1c(C)n(CC(=O)NCc2ccco2)c2ccccc12,0,0.26248518,12027 -71207,CCOC(=O)Cc1nc2nc(C)cc(C)n2n1,0,0.20719598,16031 -71214,CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,0,0.4718705,3743 -71222,CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1,0,0.34394896,7733 -71231,CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc(F)c1,0,0.34945264,7515 -71248,O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.4580986,4056 -71249,COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.48434544,3483 -71257,Cc1cc(C)c2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.54369175,2416 -71269,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.47934246,3587 -71274,Cc1c(NC(=O)c2cccs2)cccc1[N+](=O)[O-],0,0.44474822,4416 -71281,CC(=O)c1ccc(NCCC(=O)c2ccccc2)cc1,0,0.26336488,11972 -71283,O=C(/C=C/c1cccs1)N1CCN(c2ccccc2)CC1,0,0.55463547,2246 -71299,Cc1csc(NC(=O)Nc2ccccc2[N+](=O)[O-])n1,0,0.2819682,10837 -71320,O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1,0,0.7803381,355 -71338,COCCSc1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1,0,0.33827367,7970 -71344,COc1cc(Br)c(CCNC(=O)c2ccco2)cc1OC,0,0.23644371,13823 -71371,CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.42548674,4948 -71372,COc1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1,0,0.8312937,198 -71393,CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1,0,0.1869976,17572 -71412,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCO2)c(OC)c1,0,0.10290175,22957 -71477,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(F)(F)F,0,0.3508367,7451 -71492,CSc1ccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1,0,0.27112538,11477 -71504,CC(C)(C)c1ccc(C(=O)C2CCCN(C(=O)C3CCOCC3)C2)cc1,0,0.22743803,14522 -71518,C=C(C)[C@@H]1CC=C(CN2CCC(CCOC)(C(=O)OCC)CC2)CC1,0,0.23479475,13951 -71525,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccc(OCC)c(CO)c2)C1,0,0.17777124,18275 -71573,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cscn2)C1,0,0.2939187,10110 -71580,Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccccc2N(C)C)C1,0,0.2302274,14297 -71626,CCn1ccnc1CN1CCN(CCC(C)C)C(CCO)C1,0,0.20964055,15850 -71639,Cc1cccc(C(=O)Nc2nnc(-c3cccnc3)o2)c1,0,0.2631881,11987 -71654,Cc1ccc(O)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.29562104,10020 -71656,Cc1cc(OCC(=O)NC(C)C)ccc1Cl,0,0.20394552,16279 -71661,CCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2Cl)c1,0,0.3334192,8171 -71668,COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN14)=C2,0,0.48763832,3405 -71686,CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1,0,0.2219354,14951 -71691,COCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1,0,0.19412157,17032 -71694,O=C(c1ccc(Cl)cc1)C1CCCN(C(=O)/C=C/c2ccccn2)C1,0,0.5414896,2453 -71716,CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1,0,0.5839099,1831 -71736,C[C@@H]1CCC[C@H](C)N1Cc1nc(Cc2ccccc2Cl)no1,0,0.22662103,14597 -71740,CC1CCN(C2(O)C(=O)Nc3ccc(Br)cc32)CC1,0,0.07635677,23681 -71742,O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O,0,0.89204884,69 -71779,CN(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O,0,0.18218333,17941 -71790,Cc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.32084572,8732 -71796,CCOC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.48281008,3516 -71810,CCc1ccccc1NC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O,0,0.3185206,8839 -71817,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1,0,0.13359104,21436 -71843,COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCC4)cc1,0,0.24523562,13213 -71847,Cc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-],0,0.2152137,15423 -71870,COc1ccccc1NS(=O)(=O)c1cc(N)ccc1N1CCCCC1,0,0.42445183,4973 -71877,CN(c1ccccc1C(=O)Nc1ccc(F)c(F)c1)S(C)(=O)=O,0,0.28851724,10419 -71884,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1,0,0.19746408,16805 -71893,CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1,0,0.4789279,3594 -71910,CCOc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1,0,0.2741031,11293 -71918,CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.35846263,7145 -71920,COc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1,0,0.3178946,8869 -71924,COc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1,0,0.4288751,4847 -71934,CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1,0,0.2814116,10866 -71960,O=c1cc(O)c2ccccc2n1Cc1ccccc1,0,0.39976448,5709 -71969,NC(=O)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,0,0.26304907,11996 -72003,O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccccc1,0,0.3853065,6183 -72030,C/C(=C/C#N)Nc1ccc(C)cc1,0,0.45107687,4231 -72048,Nc1[nH][nH]c(=O)c1N=Nc1cccc(Cl)c1,0,0.3890669,6074 -72051,Cc1c(C(c2ccccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.23689695,13797 -72075,O=C1SCCC1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.22388525,14796 -72085,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C(C)=O)c1ccc(C)cc12,0,0.2855606,10600 -72117,COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1C(=O)O,0,0.2394651,13589 -72124,COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1,0,0.29626557,9988 -72127,CCOCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,0,0.401722,5650 -72170,O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1,0,0.080935806,23583 -72171,COc1cccc(C2CC(c3cccs3)=NN2S(C)(=O)=O)c1OC,0,0.42170212,5073 -72209,COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1C(=O)O,0,0.08377129,23522 -72212,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccccc2)C3=O)cc1,0,0.19344561,17078 -72237,Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(C)c1,0,0.1351727,21343 -72240,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc(F)cc1,0,0.25073764,12810 -72269,CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.17047532,18837 -72275,N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1,0,0.8891096,74 -72282,N/C(=N\[N+](=O)[O-])NCCCC(NC(=O)CNC(=O)c1ccccc1)C(=O)O,0,0.13375574,21429 -72298,COc1cc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc(OC)c1OC,0,0.2380886,13708 -72314,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.23082386,14260 -72316,O=C(NCc1ccco1)C1CC(c2ccccc2O)=NO1,0,0.3851905,6187 -72330,COc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCC4)cc1,0,0.42806408,4874 -72341,COCCN(C(=S)Nc1ccccc1OC)C1CCN(C(C)C)CC1,0,0.24951312,12894 -72355,CCNC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.17486353,18509 -72381,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1,0,0.18560462,17665 -72412,O=S(=O)(Nc1cccnc1)c1ccccc1,0,0.21755467,15260 -72419,CC(C)OC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.22048761,15059 -72424,Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.47770062,3623 -72435,CC(C)C1Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.23364326,14047 -72444,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.2081616,15957 -72449,COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C,0,0.29517365,10040 -72452,CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1,0,0.30336154,9587 -72456,COc1ccc(N(C(C)C(=O)NN=C2CCCC2)S(C)(=O)=O)cc1,0,0.26225266,12044 -72462,CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c1=O,0,0.1106602,22631 -72474,CC1=CC(C)(C)NC(=S)N1c1cc(C)cc(C)c1,0,0.4545468,4135 -72475,CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1,0,0.30358106,9571 -72480,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.19991489,16618 -72489,CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.3269073,8439 -72548,CCOc1cc(CNC(CC)CO)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.25163224,12759 -72565,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(F)cc3)CC21,0,0.6865945,862 -72579,COc1cccc(-n2c(-c3ccc4[nH]c(C)c(C)c4c3)n[nH]c2=S)c1,0,0.38871452,6078 -72591,CCOC(=O)c1nc(Nc2cc(C)cc(C)c2)c2ccccc2n1,0,0.6044005,1609 -72602,COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC,0,0.5518155,2289 -72614,O=C(Nc1ccc(F)cc1)Nc1nnc(COc2ccccc2F)s1,0,0.47065043,3765 -72646,COC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1,0,0.54379946,2413 -72654,Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.28131276,10871 -72672,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2F)CC1,0,0.30080977,9741 -72673,CCOc1ccc(-n2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1,0,0.38745865,6114 -72680,CNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC)ccc12,0,0.3407147,7885 -72710,CCOc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1,0,0.1635627,19365 -72712,O=C(CSc1nnnn1-c1cccc(C(=O)O)c1)NC(c1ccccc1)c1ccccc1,0,0.17670308,18368 -72719,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1,0,0.3807205,6337 -72738,CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.091336265,23334 -72744,CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(=O)OCC)oc2c1,0,0.37999484,6360 -72746,C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1,0,0.45056915,4250 -72749,COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1,1,0.6732709,975 -72764,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.23158543,14209 -72769,COCCNCCCCSc1ccc(Cl)cc1,0,0.25944632,12209 -72790,O=C(COc1ncnc2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.42867836,4854 -72800,Cc1ccc(NNc2c(C)nc3ccccc3nc2=O)cc1,0,0.66053927,1069 -72831,CCc1cccc(C)c1NC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.22338155,14837 -72835,CCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1,0,0.21405137,15515 -72837,O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccncc2)no1,0,0.16707614,19100 -72887,O=C(Nc1ccccc1)C1C2/C=C\CCCCC21,0,0.23134932,14226 -72910,CC(C(=O)Nc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.27684984,11121 -72911,CC(C(=O)NCc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1,0,0.16071787,19579 -72912,CC(C(=O)Nc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.32396033,8574 -72915,C=CCN(CC=C)CCCOc1ccc(Br)cc1Cl,0,0.47930592,3588 -72917,CC(C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1,0,0.20309074,16351 -72952,Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21,0,0.6823113,897 -72954,COc1cc(CNCc2c[nH]c3ccccc23)cc(OC)c1,0,0.6598435,1078 -72963,O=C1CCCC(O)=C1Sc1ccccc1C(=O)O,0,0.12014704,22209 -72985,NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1,0,0.47320706,3712 -72995,CN(C)C(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.14937481,20379 -73035,O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C1C=CC2C12CC2,0,0.4115125,5351 -73036,CC(C)CC(=O)NNC(=S)Nc1ccc(S(N)(=O)=O)cc1,0,0.27138463,11464 -73047,CSc1cccc(NC(=O)C(C)C)c1,0,0.235546,13886 -73059,Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccco3)n2)cc1,0,0.21035936,15801 -73070,O=C(Cn1nc2ccccc2n1)N/N=C/c1ccc(F)cc1,0,0.60579157,1596 -73079,CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,0,0.08354175,23526 -73084,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1CC1,0,0.7877469,326 -73092,COc1ccc(OC)c(Nc2nc(-c3ccccc3O)nc3ccccc23)c1,0,0.68611884,867 -73095,O=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1,0,0.48974,3365 -73110,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.15999775,19648 -73117,Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1,0,0.4650979,3895 -73129,CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.14768288,20513 -73131,COc1ccc(CCC(=O)OCC(=O)c2cccc(OC)c2)cc1,0,0.22071889,15042 -73158,CCOC(=O)C(C)Oc1cc(Cl)c(C=O)cc1OC,0,0.47757822,3627 -73159,Cc1cc(C)cc(C(=O)NN2CCN(C)CC2)c1,0,0.24410489,13292 -73178,CCOc1ccc(Br)cc1S(=O)(=O)NC(=O)c1ccccc1,0,0.15498266,19999 -73181,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.13973431,21043 -73192,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC(C)c2ccccc2)cc1,0,0.2287027,14421 -73197,Cc1cc(=O)[nH]c(=O)n1Cc1ccccc1,0,0.23004365,14314 -73221,CCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.2760746,11174 -73239,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NCCc1ccccc1,0,0.25006622,12857 -73259,COc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cn1,0,0.56468403,2083 -73268,CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F,0,0.23839606,13690 -73272,CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.24869286,12952 -73293,Cc1cccc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.29886678,9846 -73307,O=C(Nc1nccs1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.2220487,14942 -73374,CCOC(=O)CSc1cc(C)nc2ccc(OC)cc12,0,0.40885228,5437 -73391,CCOC(=O)c1sc(=NC(=O)c2ccco2)n(C)c1C,0,0.13246731,21507 -73395,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nccs1,0,0.22041547,15066 -73413,CCN(C(=O)COc1ccccc1)C1CCCCC1,0,0.27161512,11448 -73430,CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.21612637,15358 -73450,COCC(=O)Nc1ccccc1-c1ccccc1,0,0.25533578,12499 -73457,COCC(=O)Nc1ccc(OC)c(Cl)c1,0,0.24039802,13533 -73467,COCC(C)NC(=O)c1cc(OC)cc(OC)c1,0,0.23360468,14052 -73483,Cn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1cccnc1,0,0.23845868,13681 -73487,O=C(c1ccccc1)c1nc2c(n1O)CCCCC2,0,0.29233527,10200 -73495,O=C(CC1NCCNC1=O)Nc1ccccc1,0,0.23956677,13582 -73497,Cc1ccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1,0,0.4511806,4228 -73506,NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.11336727,22526 -73514,CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1,0,0.10873595,22720 -73535,COC(=O)C(NC(=O)CSc1nc(N)cc(=O)[nH]1)c1ccccc1,0,0.060397584,23887 -73571,COc1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)C)cc1,0,0.19182542,17218 -73606,Cc1cc(C)nc(-n2ncc(C#N)c2N)n1,0,0.43328616,4728 -73635,CC(C)OCCCNc1ncc2c(n1)CC(c1ccccc1)CC2=O,0,0.42613158,4920 -73639,CC(C)CCNC(=O)CCn1c(=S)oc2ccccc21,0,0.16542283,19227 -73643,Cc1nc(N2CCCCC2C)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.43243137,4748 -73662,Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.19340754,17081 -73663,Cc1nc2ccc(S(=O)(=O)NCC(=O)NC(C)c3ccccc3)cc2s1,0,0.21769407,15248 -73673,COC(CNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1F)OC,0,0.3316077,8249 -73693,CCCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1,0,0.25967285,12191 -73699,COc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12,0,0.29407954,10103 -73701,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,0,0.41024894,5399 -73710,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1,0,0.14770134,20508 -73728,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1,0,0.23909996,13624 -73737,COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC,0,0.18861167,17451 -73787,COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.16551521,19215 -73796,Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cccc1[N+](=O)[O-],0,0.23529467,13909 -73803,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,0,0.2640378,11928 -73813,Cc1cc(C(=O)NC(C)c2ccccc2)c2cc(F)ccc2n1,0,0.45923135,4034 -73815,Cc1cccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c1C,0,0.58081037,1866 -73819,CN(C)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2,0,0.67807555,927 -73849,CCC(C)NC(=S)Nc1ccc(F)cc1,0,0.16301623,19404 -73851,O=C(NC(=S)Nc1ccccc1F)c1ccc(Br)o1,0,0.27351978,11321 -73869,COc1ccc(OCCC(=O)Nc2nccs2)cc1,0,0.1813021,18011 -73875,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)=C(O)C1,0,0.042454954,23960 -73878,CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1,0,0.11899658,22250 -73880,COc1ccccc1CNCc1cccc(Oc2ccccc2)c1,0,0.55719405,2213 -73887,CC(=O)Nc1cccc(NC(=O)Nc2ccc(F)cc2F)c1,0,0.33343673,8170 -73923,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1,0,0.3677879,6797 -73929,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.21866407,15179 -73932,O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCCCC1,0,0.18464462,17743 -73944,CCCOc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.4998389,3157 -73973,CCOC(=O)C1CCN(C(=O)/C(C)=C\c2ccccc2)CC1,0,0.3984134,5758 -74000,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.28808457,10442 -74002,COc1cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1OC,0,0.13946089,21063 -74032,CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1,0,0.21887192,15162 -74063,CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)c1,0,0.07803493,23640 -74082,Cc1ccc(N=C2c3ccccc3C(=O)C2[N+](=O)[O-])cc1C,0,0.72797453,606 -74086,Cc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.14138746,20943 -74090,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1OC,0,0.17388816,18584 -74096,CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.19162114,17231 -74118,CCCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1,0,0.38314888,6256 -74119,CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.43116507,4799 -74120,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2,0,0.2418022,13449 -74130,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1,0,0.34443828,7710 -74142,Cc1ccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1,0,0.4296513,4829 -74147,C=CCn1c(-c2cccc(OCC)c2)n[nH]c1=S,0,0.18952034,17378 -74163,C/C=C/C(=O)N1c2ccccc2C(C)=CC1(C)C,0,0.480273,3568 -74164,O=C(/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.57775027,1897 -74183,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.28896454,10390 -74195,Cc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.8135423,246 -74217,Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccncc3)c3ccccc32)c1,0,0.38745135,6115 -74218,COc1nc(-c2ccccc2)nc(C)c1CC(=O)O,0,0.065600164,23841 -74240,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1,0,0.341914,7830 -74260,CCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.07966076,23607 -74285,Cc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,0,0.60476375,1605 -74289,Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)nc1,0,0.60665685,1587 -74294,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.15731044,19830 -74301,CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.19759923,16792 -74340,Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3)nc2n1,0,0.26359397,11957 -74345,CNS(=O)(=O)c1ccc(N=Cc2c(O)n(-c3cccc(C)c3)c(=O)[nH]c2=O)cc1,0,0.2719845,11426 -74357,CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCc1ccccc1,0,0.28535858,10612 -74360,CC1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.1602272,19620 -74364,O=C(NCCCn1ccnc1)c1cc(-c2ccccc2)on1,1,0.23056237,14277 -74380,Cc1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,0,0.7580981,443 -74381,O=c1[nH]c(=S)[nH]c(O)c1C(c1ccccn1)c1c(O)[nH]c(=S)[nH]c1=O,0,0.6336782,1306 -74398,Cc1nnc(SCc2ccccc2)[nH]c1=O,0,0.07399161,23719 -74402,Cc1[nH]n(-c2ccccc2)c(=O)c1N=O,0,0.3702219,6705 -74410,O=C1C2=C(C(c3ccccc3)=NCCN2)C(c2cccc([N+](=O)[O-])c2)N1c1ccccc1,0,0.34234223,7809 -74413,CCN=C1SC(C(=O)Nc2ccc(OC)cc2)CC(=O)N1CC,0,0.096000075,23214 -74420,CCN(CC)c1ccc(C=O)c(OC)c1,0,0.6236008,1406 -74446,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1,0,0.37572983,6509 -74451,O=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,0,0.24183854,13447 -74452,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1,0,0.51199037,2933 -74476,N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)O,0,0.30532542,9492 -74486,COc1ccc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)cc1O,0,0.46113923,3996 -74491,COc1cccc(CNn2cnnc2)c1O,0,0.24872616,12950 -74518,O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1,0,0.4165724,5220 -74519,CN(C)c1ccc(C=NCC2COc3ccccc3O2)cc1,0,0.40250054,5623 -74529,CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2C)cc1,0,0.3834906,6244 -74533,Cc1cccc(OCC(=O)N/N=C2/SCC(=O)N2Cc2ccco2)c1,0,0.21187633,15682 -74540,CCCCn1nnnc1SCC(=O)c1ccccc1F,0,0.13127707,21583 -74552,COc1cc(S(=O)(=O)N(Cc2ccccc2)CC2CCCO2)ccc1-n1cnnn1,0,0.30003622,9787 -74573,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccccc1,0,0.19213046,17196 -74580,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.11087606,22619 -74609,CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1,1,0.91993475,47 -74619,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1C(N)=O,0,0.20297444,16366 -74661,CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.089499936,23383 -74682,CCOC(=O)CON1C(=O)C(=O)N(OCC(=O)OCC)C2CCCCC21,0,0.10317855,22946 -74712,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN,0,0.29943535,9823 -74716,CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.10715323,22791 -74720,Cc1sc(NC(=O)C2CC(Cl)=CCC2C(=O)O)c(C#N)c1C,0,0.47051138,3768 -74727,O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccccc1C(F)(F)F,0,0.36365592,6957 -74741,Cc1ccccc1NC(=O)C(=O)NCCCN1CCOCC1,0,0.17971864,18128 -74761,CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1,0,0.32195756,8677 -74767,O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1O,0,0.5725211,1967 -74794,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(C)cc1,0,0.27286786,11370 -74834,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1,0,0.16911687,18942 -74835,COC(=O)c1c(NC(=O)CCC(=O)O)sc(Cc2ccccc2)c1C,0,0.15576926,19945 -74856,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.54761523,2340 -74865,CSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1,0,0.26890856,11617 -74870,COc1cc(/C=C/CN2CCN(Cc3ccc(C)o3)C(CCO)C2)ccc1O,0,0.4211635,5087 -74894,COc1cc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc(OC)c1O,0,0.3672919,6817 -74906,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,0,0.32961226,8329 -74907,CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1,0,0.265129,11862 -74911,COc1cccc(O)c1CN1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,0,0.32937396,8333 -74930,CC(C)(C)CC(=O)NCc1cccs1,0,0.19682723,16833 -74971,COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(O)c(OC)c2)cc1,0,0.68718505,856 -74984,CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O,0,0.3515801,7420 -74989,COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2,0,0.54047394,2475 -75022,CC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(F)cc2F)c(=O)c2sccc21,0,0.28041673,10927 -75038,O=C(NNC(=O)C1CCCCC1)c1ccc(Br)cc1,0,0.15232235,20193 -75069,Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.30090967,9735 -75073,CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2ncnc2N1,0,0.40432107,5569 -75079,CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.3064857,9425 -75080,Cc1ccnc(N2CCC(C(=O)NCc3ccccc3F)CC2)n1,0,0.13916495,21083 -75085,CC(C)(C)NC(=O)CN(CCc1ccccc1)C(=O)c1csnn1,0,0.15671565,19875 -75094,CSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1,0,0.40216437,5634 -75097,O=C(NNC(=S)Nc1ccccc1)c1ccccc1[N+](=O)[O-],0,0.42037952,5114 -75100,Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)n1C,0,0.3589388,7129 -75106,COc1nc(OCC#N)nc(N2CCCCC2)n1,0,0.21502997,15436 -75112,COc1cccc(NC(=S)N(CCN(C)C)C(C)c2cccnc2)c1,0,0.23687163,13800 -75115,CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1,0,0.15449233,20029 -75126,Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.19638331,16866 -75133,COCCNC(=O)C/C(C)=N/NC(=O)C(=O)NC1CCCCC1,0,0.16702314,19103 -75135,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(F)c1,0,0.29889634,9845 -75154,Fc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.20197216,16454 -75155,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)no1,0,0.24383917,13311 -75159,CSc1ccccc1C(=O)NCc1cccnc1,0,0.16226195,19474 -75162,Cc1cc(C)c(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)c1,0,0.4655187,3879 -75174,CCC(CCC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O,0,0.10995558,22652 -75176,CCCN1CCC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.38995725,6047 -75178,Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cc(Br)ccc2o1,0,0.23274313,14122 -75190,Cc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1C,0,0.19255601,17152 -75192,Cc1c(-c2nc(-c3cccnc3)no2)cccc1[N+](=O)[O-],0,0.2811527,10883 -75240,CCOc1cc(C(=O)NC)cc(Br)c1OC,0,0.32846975,8375 -75241,COc1ccc(-c2nc3ccccc3s2)cc1NC(C)=O,0,0.5957469,1686 -75258,Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)O)cc32)c1,0,0.5154044,2866 -75268,O=C1C(=O)N(CCN2CCOCC2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1,0,0.14360787,20803 -75290,Cc1cc(OCC(=O)Nc2ccncc2)ccc1[N+](=O)[O-],0,0.2692593,11587 -75295,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,0,0.20170252,16473 -75298,CCSC1=NCCN1S(=O)(=O)c1ccc(F)cc1,0,0.2042582,16253 -75302,O=C(NCCCO)c1cc2ccccc2[nH]1,0,0.25435996,12575 -75303,CC(C)c1csc2nc3n(c(=O)c12)CCCCC3,0,0.3470767,7596 -75324,CCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.33680433,8031 -75330,CCOc1ccc(N(CC(=O)N/N=C/c2cccnc2)S(C)(=O)=O)cc1,0,0.28155875,10859 -75338,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1,0,0.20098718,16532 -75341,COCCNC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21,0,0.11252653,22553 -75348,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3)ccc21,0,0.35837644,7148 -75350,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3C)ccc21,0,0.3065411,9421 -75354,CC1CC(C)CN(C(=O)Cn2cc(C=O)c3ccccc32)C1,0,0.29964066,9809 -75356,O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.1749934,18504 -75359,COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1,0,0.20834428,15949 -75363,COc1ccc(NC(=S)NC(=O)CC(C)C)c(OC)c1,0,0.29214594,10206 -75364,N#CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,0,0.3420265,7823 -75366,CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)CC1,0,0.17396201,18573 -75373,COc1ccc(NC2=C3CC(C)CC=C3N(c3ccc(OC)cc3)C2=O)cc1,0,0.67242116,984 -75395,CCCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.16604555,19183 -75415,Cn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,0,0.11485864,22458 -75449,Cc1cccc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)c1,0,0.31988007,8783 -75450,Cc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1C,0,0.43316787,4729 -75454,CCNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.17024523,18850 -75460,C=CCC(CC=C)(C(N)=O)c1ccccc1,0,0.47875908,3601 -75467,Cc1cc(C)c2nc3nc(C)c(C)cc3c(N)c2c1,0,0.68431723,884 -75473,CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,0,0.37520814,6528 -75476,CCOC(=O)C1(CC2CC2)CCN(Cc2cc(Cl)c(O)c(OC)c2)CC1,0,0.26266953,12018 -75485,C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.31717712,8915 -75487,CCOc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.24324755,13350 -75504,Cc1cc(C)cc(NC(=O)C(=O)NCC2CCCO2)c1,0,0.16034395,19606 -75513,CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1,0,0.203363,16328 -75530,COCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1,0,0.22637402,14615 -75533,CC(C)(C)CC(=O)NCCCN1CCOCC1,0,0.20956048,15861 -75539,COc1cc(C=O)ccc1OC(=O)c1ccc(C(C)C)cc1,0,0.57726896,1903 -75542,CCOC(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.41513795,5257 -75544,O=C(NCc1cccc(Cl)c1)C1CCCO1,0,0.25811473,12294 -75557,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3OC)ccc21,0,0.32224873,8657 -75605,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.22875932,14414 -75621,COc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl,0,0.49198776,3310 -75648,Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)c1,0,0.45057458,4249 -75689,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1,0,0.67281115,980 -75697,CCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1,1,0.7059492,727 -75716,CCN(C(=O)c1ccc(C)c(Br)c1)c1ccccc1,0,0.2800089,10958 -75733,CC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1,0,0.34582373,7642 -75744,Cc1ccc(-n2c(-c3ccncc3)n[nH]c2=S)c(C)c1,0,0.30527005,9494 -75762,COc1cc(/C=N/NC(=O)C(N)=O)cc(OC)c1O,0,0.43305036,4733 -75764,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cc3ccccc3o2)n1,0,0.57162684,1979 -75767,COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.3921679,5966 -75769,O=c1cc(CSc2nc3ccccc3c(=O)[nH]2)c2ccc(O)cc2o1,0,0.4654435,3883 -75780,CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.17034367,18843 -75805,O=C(CSc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12,0,0.32398033,8570 -75808,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nncn1-c1ccccc1,0,0.24289128,13378 -75815,O=C(N/N=C/c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1,0,0.7209059,639 -75830,COc1cc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)ccc1O,0,0.26059142,12140 -75850,COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccccc2F)cc1,0,0.432235,4756 -75872,Cc1cccc2sc(NC(=O)c3ccc(OCC4CCCO4)cc3)nc12,0,0.6256181,1391 -75882,COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1,0,0.5938574,1709 -75932,NC(=S)c1cc2cc(Br)ccc2oc1=O,0,0.43869132,4564 -75944,Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1,0,0.2764907,11144 -75956,CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br,0,0.24153711,13467 -75959,C=CCn1c(O)c(/C=N/NC(=O)CCCC)c(=O)[nH]c1=S,0,0.17069748,18823 -75965,O=C1N/C(=N\N=C\c2cccs2)SC1Cc1ccc(Cl)c(Cl)c1,0,0.6879755,852 -75968,CN(C)C(=O)c1cc([N+](=O)[O-])ccc1O,0,0.44050208,4517 -76003,CC(=O)Nc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1,0,0.46415827,3921 -76014,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1CCCC1,0,0.47750902,3630 -76023,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1,0,0.21618804,15351 -76059,O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=Nc1c(O)[nH]c2ccccc12,0,0.5288559,2652 -76063,COc1ccc(Cc2n[nH]c(=S)n2N)cc1OC,0,0.24739805,13043 -76064,S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.20319048,16343 -76074,O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1,0,0.4603294,4011 -76092,Cc1ccc2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)[nH]c2c1,0,0.41315964,5305 -76134,O=C(COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(F)ccc1F,0,0.26479304,11889 -76172,C/C(=N\Nc1nc2ccccc2s1)c1ccc(Br)s1,0,0.5877304,1787 -76178,Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1,0,0.4838922,3496 -76189,Cc1cc(-c2nnc(CCC(=O)NC(C)c3ccccc3Cl)o2)no1,0,0.082894206,23538 -76191,COC(=O)c1ccc(CN2CCC(CO)(Cc3ccc(OC)cc3)CC2)cc1,0,0.31057063,9228 -76221,O=c1cnnc(Nc2cccc(F)c2)[nH]1,0,0.21169806,15697 -76240,Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cccc1C(=O)O,0,0.4070604,5498 -76241,O=C1OC(c2cccs2)=N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.65728635,1097 -76260,CCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O,0,0.37064093,6683 -76303,C=CCn1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21,0,0.34555617,7656 -76307,Cc1ccccc1CSCCNC(=S)Nc1ccccc1,0,0.30358174,9570 -76316,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1F,0,0.32027003,8762 -76318,CCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1,1,0.41434637,5275 -76326,CC(=O)c1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1,0,0.15185235,20225 -76343,COc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,0,0.33125016,8264 -76348,O=C(CSc1ccccn1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.26205945,12052 -76365,CC(C)CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.23860866,13665 -76372,O/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.6068604,1581 -76388,COc1cccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)c1,0,0.15910812,19717 -76410,Cc1ccc(N2CCN(/N=C/c3ccccc3)CC2)cc1,0,0.30811462,9348 -76421,Cc1ccc(N2CCN(/N=C/c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.5164759,2845 -76424,CC(=O)N(C)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1,0,0.29186216,10220 -76432,COc1ccccc1NC(=O)c1cc(C)nc2ccccc12,0,0.52182925,2754 -76462,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O,0,0.41838348,5163 -76466,COc1ccccc1N1CCN(/N=C/c2ccc(OC)c(OC)c2OC)CC1,0,0.59315795,1718 -76481,Cc1cc(C(=O)Nc2cccc3cccnc23)ccc1[N+](=O)[O-],0,0.7012268,760 -76504,CCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1,0,0.45629662,4092 -76508,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1,0,0.52916133,2645 -76516,COc1cccc(CNc2ccccc2O)c1OCc1ccccc1F,1,0.461385,3987 -76537,CCNS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.22047268,15062 -76591,Cc1cccc(C)c1NC(=O)CCCCCNS(=O)(=O)c1ccccc1,0,0.3135349,9095 -76593,O=C(O)c1cccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1,0,0.24238238,13406 -76614,CC(C)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1,0,0.2757567,11198 -76618,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Br)cc2F)C1,0,0.17848848,18217 -76619,Cc1ccc(N(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1C,0,0.2213799,14995 -76627,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.38573194,6166 -76632,CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.4385437,4570 -76648,CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3076753,9370 -76650,CNS(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.21523093,15420 -76653,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1,0,0.25154552,12764 -76659,O=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1,0,0.13857688,21126 -76675,CC(C)(CSc1ncccn1)NS(=O)(=O)c1ccccc1,0,0.24217364,13420 -76705,COc1ccc(Cl)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.42546618,4949 -76717,CSc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.09340105,23288 -76719,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.24457587,13264 -76723,COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1,0,0.4553989,4115 -76740,Cc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C,0,0.469846,3785 -76741,COCCNC(=S)N1CCN(S(C)(=O)=O)CC1,0,0.28820175,10431 -76744,COc1cc(NS(C)(=O)=O)cc(OC)c1OC,0,0.3187402,8831 -76749,Cc1ccc(C(=O)O)cc1NC(=O)CCc1ccccc1,0,0.13847144,21136 -76792,COc1ccc(NC(=O)Nc2cccnc2)c(OC)c1,0,0.1915217,17239 -76815,CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1,0,0.22302867,14867 -76824,CC(C)c1ccccc1OCCNC(=O)c1cccnc1,0,0.19556643,16921 -76843,CCOc1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.47195545,3742 -76853,CCc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.49798304,3195 -76877,CN(C)C(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.31539005,8997 -76897,C=CCNC(=O)Nc1ccc(F)cc1F,0,0.24238673,13405 -76904,CN1CCC(N(C)C(=O)NC2CCCCC2)CC1,0,0.25056428,12817 -76954,CCOc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1,0,0.34485394,7690 -76973,COc1ccc(CNC(=O)COc2ccc(F)cc2)cc1,0,0.22929487,14363 -76984,Cc1cccc(C)c1NC(=O)CCn1cnc2ccccc2c1=O,0,0.36403397,6947 -76997,COC(=O)CNC(=O)C12CC3CC(C1)CC(c1ccc(C)cc1)(C3)C2,0,0.16178511,19510 -77001,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.46115112,3995 -77018,CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.25638926,12431 -77050,O=c1c2ccccc2ncn1CCOCCOc1ccc([N+](=O)[O-])cc1,0,0.30378225,9560 -77069,O=c1c2ccccc2ncn1CCCCOc1ccc(Br)cc1,0,0.40245107,5625 -77091,Cn1ncc(Cl)c1C(=O)N1CCOCC1,0,0.17205107,18724 -77111,COc1cccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)c1,0,0.41439328,5274 -77120,CC(C)(O)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.23025294,14294 -77123,COc1ccc(NC(=S)N2CCN(Cc3ccc(C)cc3)CC2)cc1,0,0.35011828,7490 -77126,CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.2736107,11317 -77134,COc1ccc(Cl)cc1NC(=S)NN1CCOCC1,0,0.24401191,13297 -77139,COCCNC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C,0,0.34154457,7846 -77149,COc1ccccc1CNc1ccc(CNc2ncn[nH]2)cc1,0,0.4093579,5425 -77150,CCOC(=O)NC(=S)Nc1ccc(OC)cc1,0,0.34878665,7540 -77165,CCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1Br,0,0.6323025,1323 -77177,COC(=O)c1ccccc1NC(=S)NC(C)=O,0,0.3048145,9516 -77180,COc1ccc(NC(=O)c2cccnc2N2CCOCC2)cc1,0,0.30508667,9500 -77231,CCOc1ccc(C)cc1S(=O)(=O)n1nc(C)cc1C,0,0.29998186,9789 -77239,CCOC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.21946998,15123 -77240,CS(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.20751385,16006 -77249,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21,0,0.24310093,13362 -77258,Cc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1C,0,0.15400822,20061 -77268,COc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1,0,0.15460525,20020 -77282,O=C(Nc1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,0,0.21144073,15716 -77287,Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.19160874,17233 -77304,CC(=O)Nc1ccc2c(c1)NC(=O)CC2,0,0.24706003,13066 -77310,COc1cc(S(=O)(=O)NCc2ccncc2)c(OC)cc1Cl,0,0.4123291,5335 -77331,CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OC)c2)c1,0,0.3570529,7197 -77334,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.34330866,7771 -77335,CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.1352442,21341 -77360,CCS(=O)(=O)Nc1ccccc1C(N)=O,0,0.1263184,21876 -77382,Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1,0,0.12538527,21929 -77431,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.2527527,12687 -77435,CCCCNC(=O)CC1NCCNC1=O,0,0.1912826,17258 -77442,O=C(CNC(=O)c1ccccc1)OCc1cccc(Br)c1,0,0.110781826,22627 -77448,O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1,0,0.19989334,16620 -77450,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc3C2)c1OC,0,0.4732933,3710 -77457,COC(=O)Cc1ccc(NC(=S)Nc2ccccn2)cc1,0,0.26559037,11834 -77479,CCN(CC)S(=O)(=O)c1cc(OC)c(C)cc1C,0,0.26853496,11636 -77490,O=C(NCc1ccco1)c1csc2c1CCCC2,0,0.18641879,17602 -77493,Cc1ccn(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1,0,0.18436472,17773 -77502,COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1,0,0.14750469,20533 -77525,Cc1ccc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)cc1,0,0.20823126,15954 -77526,COc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1,0,0.24695587,13076 -77529,CC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21,0,0.36929372,6735 -77530,COc1ccc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.30149847,9704 -77534,CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.30849472,9330 -77537,O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1,0,0.3652934,6904 -77548,Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br,0,0.4972518,3214 -77563,O=C(NCCc1ccc(Cl)cc1)Nc1ccc(F)cc1,0,0.24030311,13537 -77567,O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccc(F)cc3F)CC2)cc1,0,0.1629893,19407 -77574,O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br,0,0.16163075,19519 -77597,COc1ccc(C)cc1NC(=O)NCc1ccccc1F,0,0.25152165,12766 -77598,COc1ccc(C)cc1NC(=S)N1CCN(c2ncccn2)CC1,0,0.14219199,20889 -77622,O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1,0,0.42671597,4906 -77625,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.28392732,10704 -77626,CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1,0,0.30949807,9275 -77629,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1,0,0.30671257,9412 -77630,COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1Br,0,0.27691567,11119 -77634,C=CCNC(=O)Nc1ccc2nc(C)sc2c1,0,0.33508524,8098 -77637,CCOCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.19145451,17244 -77641,Brc1cccc(OCCSc2ncccn2)c1,0,0.21661119,15323 -77643,Cn1c(NCc2ccc(Cl)cc2)nc2ccccc21,0,0.28584632,10579 -77646,O=C(Nc1cccnc1)c1ccc(-c2cc(Cl)ccc2Cl)o1,0,0.45076036,4239 -77650,CCOCC(=O)Nc1ccc(Br)c(C)c1,0,0.24879798,12945 -77661,CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)O)cc1,0,0.17373712,18594 -77662,Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1,0,0.44153032,4488 -77677,COc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1OC,0,0.71632457,674 -77681,COc1ccccc1OCCn1c(=O)n(C)c2ccccc21,0,0.3966443,5813 -77687,COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(C)c(C)o1,0,0.5049542,3056 -77694,COc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1,0,0.35676146,7213 -77701,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(OC)cc1,0,0.18560734,17664 -77704,O=C(O)COc1ccccc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O,0,0.34454244,7705 -77730,Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1,0,0.508152,3007 -77765,CC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1,0,0.4479988,4320 -77772,Cc1ccccc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.4020607,5636 -77800,Cc1ccccc1CNc1nnnn1C,0,0.18119873,18024 -77806,CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1SC,0,0.25343883,12642 -77814,CCNC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.14116344,20962 -77822,Cc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.19026035,17336 -77833,COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1,0,0.21743979,15268 -77855,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)cc1,0,0.20652486,16088 -77880,CCSCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.13284135,21484 -77928,Cc1ccccc1NC(=O)NC(C)(C)CC(C)(C)C,0,0.1848708,17720 -77937,COc1ccccc1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.18254599,17914 -77946,COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl,0,0.37573877,6508 -77947,CN(C)C(=S)Nc1nc2ccccc2s1,0,0.37482816,6542 -77969,COC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1,0,0.3108582,9213 -77975,COc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S,0,0.3431885,7775 -77998,CN1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1,0,0.26075596,12135 -78004,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1,0,0.17963839,18135 -78013,CSc1cccc(N2CCN(CCCNC(=S)Nc3ccc(F)cc3)CC2)c1,0,0.32826504,8385 -78042,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(Br)c1,0,0.18078123,18054 -78056,COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1,0,0.3730383,6602 -78075,COc1cc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl,0,0.3966789,5811 -78091,COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1,0,0.3553851,7271 -78117,CCOC(=O)CCSc1cc(C)c2ccccc2n1,0,0.29055685,10290 -78135,COCCNC(=S)c1ccc(Br)cc1,0,0.32357955,8593 -78145,COc1ccc(Cl)cc1NC(=S)Nc1cccnc1,0,0.27787852,11056 -78166,CCCCc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,0,0.2563961,12429 -78233,Cc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1C,0,0.37992537,6364 -78245,CCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1,0,0.43809256,4586 -78247,O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccco1,0,0.17825724,18242 -78251,Cc1ccc(NC(=O)CCC(=O)NNC(=O)NC2CCCCC2)c(C)c1,0,0.13588983,21301 -78253,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1,0,0.22828098,14458 -78254,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1,0,0.22031115,15071 -78258,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,0,0.19965698,16643 -78266,O=C(CSc1ccc(Cl)cc1)NNC(=O)c1cccnc1,0,0.18161918,17992 -78284,NS(=O)(=O)c1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.22478357,14712 -78288,CC(=O)Nc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1,0,0.30108994,9725 -78309,COc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1,0,0.4105954,5387 -78312,Cc1ccc([N+](=O)[O-])c(OCCCN2C(=O)NC(C)(C)C2=O)c1,0,0.43969676,4542 -78349,OCCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.39888874,5740 -78350,COc1ccc(C)cc1NC(=O)CC1COc2ccccc2O1,0,0.2610835,12111 -78351,O=Cc1ccc(-c2cc(Cl)ccc2Cl)[nH]1,0,0.47466198,3669 -78361,CCCNC(=O)NC1CCCc2ccccc21,0,0.19757655,16797 -78379,Cc1cc(Cl)cc(Br)c1OCCCNCC(C)O,0,0.16496864,19258 -78383,O=C(NCc1ccncc1)Nc1ccccc1F,0,0.21134904,15722 -78389,O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O,0,0.34315607,7777 -78393,Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1,0,0.56627446,2056 -78416,CCNC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.26876172,11627 -78424,CC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.28490716,10640 -78445,COC(=O)Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.22682557,14579 -78453,O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12,0,0.5009737,3134 -78454,Cc1nc(-c2ccc(NC(=O)c3ccccc3C)cc2)cs1,0,0.45912623,4038 -78486,COc1cc(NC(=O)c2ccnn2C)c(OC)cc1Cl,0,0.3241754,8557 -78488,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc(Br)c1,0,0.27009827,11542 -78515,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)NCc1ccccc1,0,0.27260286,11388 -78516,Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-],0,0.47787157,3619 -78526,CC12CCC(C(=O)NCc3ccccc3Cl)(OC1=O)C2(C)C,0,0.12545384,21925 -78528,NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,0,0.115728535,22423 -78532,CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O,0,0.41975287,5129 -78535,NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.32201058,8673 -78553,CCN1C(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.3386401,7958 -78554,CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-],0,0.57520777,1924 -78557,COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc(Cl)c1O,0,0.78656805,333 -78564,CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=Nc1ccc(C)cc1,0,0.42492253,4961 -78582,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.5090785,2990 -78589,CN1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1,1,0.27058145,11508 -78595,COc1ccc(C2=NN(Cc3ccccc3)C3C(=O)NC(=O)C23)cc1,0,0.46941018,3792 -78598,Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Cl)c(C(F)(F)F)c2)cc1,0,0.28631857,10548 -78603,CCc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,0,0.101987936,22994 -78610,CC(=O)c1ccc(NC(=O)C(C)Sc2ccccn2)cc1,0,0.2229987,14870 -78632,CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.1641314,19329 -78648,COc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)Nc1cccc(C)c1,0,0.11673144,22366 -78655,CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-],0,0.312493,9136 -78657,COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)cc1OC,0,0.6094886,1560 -78665,O=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1,0,0.2815937,10855 -78674,CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,0,0.31729218,8906 -78683,Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1,0,0.29682064,9964 -78691,CCOC(=O)Cc1csc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)n1,0,0.1925407,17154 -78697,O=C(NC(=S)NCCO)c1sc2ccccc2c1Cl,0,0.3281174,8391 -78709,O=C(O)CCC(=O)Nc1ccccc1Oc1ccccc1,0,0.10378758,22923 -78717,CCNC(=S)N1CCCC(C(N)=O)C1,0,0.22850673,14438 -78734,CCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(N)=O,0,0.24564707,13177 -78736,CCC(NS(=O)(=O)c1cnn(CC)c1)c1ccccc1,0,0.26136494,12091 -78738,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,0,0.19238645,17169 -78756,O=C(c1ccccc1-c1ccccc1)N1CCCCC1,0,0.31148887,9184 -78766,CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.64189965,1228 -78781,CCc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1,0,0.27631465,11157 -78792,Cc1cccc2c(C(=O)Nc3ccc(Br)cc3)cc(-c3ccccn3)nc12,0,0.7328836,568 -78811,COc1ccc(OC)c(N=C(N)N=C(N)N)c1,0,0.22589697,14649 -78816,S=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.33494946,8104 -78826,Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,0,0.22639582,14613 -78835,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-],0,0.47374946,3695 -78852,CCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1,0,0.23854536,13670 -78864,CN1CCN(NC(=O)c2ccc(Br)s2)CC1,0,0.2787286,11013 -78872,Cc1cccc2c(C(=O)Nn3cnnc3)cc(-c3ccccc3Cl)nc12,0,0.71634537,673 -78878,CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,0,0.1705553,18834 -78882,CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)n1,0,0.42472667,4963 -78899,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.12277531,22061 -78901,COc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1,0,0.27144346,11459 -78931,Cc1ccc(NC(=S)N(C)N)cc1Cl,0,0.25602227,12450 -78932,CC1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.21811765,15221 -78939,CCc1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1,0,0.30882528,9316 -78941,CN1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1,0,0.2767137,11127 -78945,COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NC(C)(C)C)s3)CC2=O)cc1,0,0.095837265,23219 -78954,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1,0,0.2120738,15669 -78955,COc1cc(C(C)=O)ccc1OC(=O)c1cc2cccc(OC)c2oc1=O,0,0.46281713,3950 -78963,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(F)cc2)cc1,0,0.39225766,5963 -78969,CCN(CC)c1ccc(CNc2nc3ccccc3n2CC)cc1,0,0.4800658,3570 -78976,Cc1ccc(-c2n[nH]c(=S)n2C)cc1Cl,0,0.2932908,10147 -78977,Cc1ccc(CCN=c2c([N+](=O)[O-])nn(-c3ccccc3)n2O)cc1,0,0.46985716,3784 -79016,CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21,0,0.28276378,10779 -79018,Brc1ccc(-c2ncc3ccccn23)cc1,0,0.41235164,5332 -79025,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1,0,0.4503686,4255 -79029,Cc1cc(C)nc(Oc2ccc(Br)cc2)n1,0,0.38271,6275 -79031,Cc1cccc(OCCCC(=O)Nc2nccs2)c1C,0,0.30243856,9651 -79040,O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-],0,0.40193483,5640 -79052,CCOc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,0,0.120744705,22183 -79064,O=C(COc1ccccc1Cl)Nc1ccc(CN2CCCCC2)cc1,0,0.33940518,7937 -79077,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,0,0.22974889,14330 -79090,Cc1c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c(=O)n1C,0,0.1954603,16928 -79092,O=C(CCCc1nc(-c2ccccc2Cl)no1)N1CCOCC1,0,0.09776382,23152 -79101,Cc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.13062407,21626 -79104,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccs1,0,0.16459315,19293 -79135,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F,0,0.34537512,7667 -79143,COC(=O)c1sccc1NC(=O)Nc1ccccc1F,0,0.32886004,8347 -79150,COc1ccc(-n2c(COc3cccc4cccnc34)nnc2SCC(=O)O)cc1,0,0.15654825,19882 -79170,CCn1nnnc1NCc1c(OC)ccc2ccccc12,0,0.34301436,7783 -79171,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(Cl)cc1,0,0.25804985,12304 -79189,CC(C)NC(=O)Cn1cc(C(=O)COc2ccccc2)c2ccccc21,0,0.16653888,19146 -79198,CCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1,0,0.06329462,23862 -79208,CCCN(CC1CC1)C(=S)Nc1ccc(C(C)=O)cc1,0,0.2688954,11620 -79220,CCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.31392175,9072 -79225,COC(=O)CN1CC(=O)N(c2ccccc2)C1=S,0,0.098804325,23125 -79227,CC(C)CC(=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.18876027,17438 -79250,CCNC(=S)Nc1ccc(OC(F)(F)F)cc1,0,0.1872495,17550 -79287,O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.19364068,17062 -79293,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1,0,0.19512346,16952 -79312,Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1[N+](=O)[O-],0,0.23730284,13759 -79317,CCOc1ccc(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c(OCC)c1,0,0.3819841,6300 -79341,COc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2C)cc1,0,0.21165518,15699 -79353,Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1F,0,0.38373128,6237 -79355,Cc1ccc(Cl)cc1NC(=O)C1CCCCC1C(=O)O,0,0.21391812,15527 -79364,Cc1ccccc1NC(=O)C1C2C=CC(C3CC23)C1C(=O)O,0,0.16830382,19006 -79374,COc1cc(OC)cc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1,0,0.23450764,13976 -79379,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccco1,0,0.3866453,6145 -79393,CC(C)OCCCNC(=O)Cc1ccc(Br)cc1,0,0.23688704,13799 -79411,Fc1cc(F)cc(NC(=S)Nc2ccccc2N2CCOCC2)c1,0,0.4457693,4381 -79419,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1,0,0.21299261,15607 -79424,CN(C)C(=S)Nc1ccc2c(c1)OCO2,0,0.25018802,12845 -79444,O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.41059715,5386 -79453,O=C(Nc1ccccc1)Nc1c(F)cccc1F,0,0.30108795,9726 -79522,CN(C)C(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,0,0.39345142,5916 -79525,COc1ccc(S(=O)(=O)N2CCOCC2)cc1Br,0,0.17407396,18562 -79526,CCNC(=S)Nc1cccc(F)c1C,0,0.17915535,18174 -79530,COc1cc(NC(=S)NCCCN2CCOCC2)cc(OC)c1OC,0,0.32113445,8712 -79538,COc1cc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)cc1Cl,0,0.17657398,18381 -79539,CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)O,0,0.58107233,1863 -79541,COc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1,0,0.33322257,8180 -79565,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.95920604,9 -79566,CCCSC1=N/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)S1,0,0.863756,123 -79567,Cc1ccccc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl,0,0.25299522,12669 -79570,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,0,0.49759904,3204 -79574,COC(=O)Cc1ccc(NC(=S)N2CCCCC2C)cc1,0,0.23519205,13917 -79581,COc1ccc(Cl)cc1NC(=S)NNC(=O)CC(C)C,0,0.25319186,12655 -79592,COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.27712658,11102 -79599,C=CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.30774233,9366 -79604,COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1,0,0.7407199,534 -79615,O=C(Nc1ccc(Br)cc1Cl)NC1CC1,0,0.25683448,12392 -79636,O=C(O)CCCC(=O)NNC(=O)c1cccc(Br)c1,0,0.12631746,21877 -79649,Cc1cc(C)cc(NC(=O)COc2ccc(C(=S)N3CCOCC3)cc2)c1,0,0.16775548,19050 -79651,COc1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.54259276,2440 -79663,CCc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)s1,0,0.32880244,8349 -79676,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,0,0.29291132,10167 -79692,CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1,0,0.19337614,17088 -79696,O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1ccccc1,0,0.41968998,5131 -79709,O=C(c1ccccc1F)c1cc2c(cc1[N+](=O)[O-])OCCO2,0,0.54575974,2379 -79711,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccn1,0,0.27308705,11353 -79721,Cc1nc2c(-c3ccccc3)c(C)nn2cc1C(=O)Nc1ccccc1,0,0.615415,1493 -79733,Cc1ccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)cc1,0,0.31565487,8985 -79757,C=CCN(CC=C)C(=S)Nc1ccc(OC)c(OC)c1,0,0.4901404,3351 -79862,Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1Cc1ccccc1,0,0.3457934,7644 -79864,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1C(=O)N1CCOCC1,0,0.1960623,16889 -79865,CNS(=O)(=O)c1c(C)cc(C)c(N(C)S(=O)(=O)c2ccccc2)c1C,0,0.38722005,6125 -79873,CCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1,0,0.35187408,7403 -79909,CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)cc1,0,0.46013978,4015 -79935,COCCCn1c(C)nnc1SCc1ccc(C(C)(C)C)cc1,0,0.21843477,15197 -79961,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Cl)cc1,0,0.29258278,10186 -79975,CC1CCN(CCNC(=S)Nc2ccc(Cl)cc2)CC1,0,0.39123356,5996 -79991,CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2)CC1,0,0.12706548,21833 -79998,CC(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.16978772,18890 -80019,COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1,0,0.11641419,22382 -80035,O=C(O)CCC(=O)NNC(=O)COc1cccc(Cl)c1,0,0.11853491,22276 -80045,CCC(=O)c1ccc(OCC(=O)O)c(OC)c1,0,0.12837158,21769 -80052,Cc1ccc(-n2nc3c([n+]2[O-])CCc2nonc2-3)cc1,0,0.33391172,8150 -80055,COc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1OC,0,0.31102335,9203 -80068,CCCN(CCC)C(=O)C1CC(=O)OC12CCCCC2,0,0.18798861,17497 -80076,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3F)CC2)n1,0,0.18884751,17431 -80077,c1ccc(C2=NNC(c3ccco3)=Nc3ccccc32)cc1,0,0.5886364,1776 -80080,CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CC)c1=O,0,0.5412066,2457 -80098,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccccc1,0,0.19292234,17126 -80112,CCC(C)NC(=O)Nc1ccc(C)cc1C,0,0.09799752,23144 -80124,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2csnn2)cc1,0,0.15822004,19773 -80130,COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2C)C1=O,0,0.38212338,6295 -80142,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1,0,0.21745534,15267 -80143,Cc1ccc(CNC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1,0,0.30337074,9586 -80146,O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.5440594,2410 -80154,O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1C(=O)O,0,0.33458948,8122 -80160,COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)c(OC)c1,0,0.21390107,15528 -80161,CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccn1,0,0.34556195,7655 -80184,O=C(Nc1ccccc1N1CCCC1)c1cccc(Cl)c1Cl,0,0.4478407,4325 -80188,COc1cccc(NC(=O)Nc2ccc(Br)cn2)c1,0,0.37506032,6535 -80194,CCCN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1,0,0.24959448,12892 -80195,CCCCC(CC)C(=O)Nc1ccc(C)c(O)c1,0,0.15760206,19813 -80196,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1C,0,0.31357008,9094 -80197,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S,0,0.29191864,10217 -80198,O=C(O)CCC(=O)NNC(=O)COc1ccc(Cl)cc1Cl,0,0.0954762,23228 -80202,CCOc1ccccc1N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1,0,0.37568995,6511 -80217,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(O)c1,0,0.34151137,7848 -80224,COc1cccc(NC(=O)NC2CCCc3ccccc32)c1,0,0.31988567,8781 -80230,COc1ccc(C)cc1NC(=O)Nc1cnccn1,0,0.3392631,7941 -80269,O=[N+]([O-])c1ccc(C(O)CN=Cc2ccc(O)cc2O)cc1,0,0.5935308,1712 -80318,NC(=O)c1ccc(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1,0,0.5908689,1755 -80339,COc1cc(NC(=O)COc2ccccc2)c(OC)cc1NC(C)=O,0,0.23680934,13802 -80361,COc1ccccc1NC(=O)NCCC1=CCCCC1,0,0.18739887,17540 -80370,COC(=O)c1ccccc1NC(=O)NCc1ccncc1,0,0.17583804,18455 -80379,CC(=O)c1cccc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)c1,0,0.3002197,9779 -80380,CCCN1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.4215585,5076 -80404,NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12,0,0.45293432,4176 -80432,CCC(CC)NC(=O)Nc1ccc(F)cc1F,0,0.21407579,15510 -80433,Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1,0,0.42307955,5016 -80447,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,0,0.14370711,20798 -80453,COc1cc(SC)ccc1C(=O)Nc1c(C)cccc1C,0,0.47274402,3725 -80473,CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(F)cc1,0,0.2505178,12820 -80476,CC(C)c1ccc(NC(=O)c2cc(Br)ccc2Br)cc1,0,0.42018872,5119 -80487,COc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc1OC,0,0.5455594,2384 -80498,CC(C)(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1,0,0.21522556,15422 -80501,COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.2729613,11363 -80502,Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(C)s3)S2)cc1,0,0.77104145,391 -80516,COc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.2780566,11049 -80519,O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1)NCc1ccccc1,0,0.17512734,18496 -80521,CCc1ccccc1NC(=O)N1CCc2ccccc21,0,0.3094533,9279 -80526,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2,0,0.32629615,8470 -80529,Nc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1-c1ccccc1,0,0.38714784,6129 -80566,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1C,0,0.37374434,6570 -80577,CC(C)=Cc1c(O)nc2ccccn2c1=O,0,0.41370928,5292 -80581,COc1ccc(CNC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.32580647,8496 -80586,Oc1ccc(O)c(Cc2nc3ccccc3[nH]2)c1,0,0.5164524,2847 -80610,CCC(=O)NC1OC(CO)C(O)C(O)C1O,0,0.36620954,6861 -80643,Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1,0,0.06162229,23877 -80664,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccs1,0,0.32649255,8462 -80666,CNC(=S)N1CCC(c2nc3ccccc3s2)CC1,0,0.29025865,10311 -80671,Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC1,0,0.35778198,7171 -80672,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1oc(C(C)(C)C)cc1C,0,0.13093263,21598 -80676,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.14387256,20783 -80690,COC(=O)c1c(NC(=O)c2c(Cl)cnn2C)sc(C)c1C,0,0.36903626,6750 -80694,CCC(C)NC(=O)Nc1ccc(Br)cc1Cl,0,0.13336533,21452 -80700,CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1,0,0.34576303,7645 -80707,O=C(Nc1ccccc1F)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.4013903,5662 -80710,CCOC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.32272127,8632 -80721,COc1ccc2oc(-c3ccccc3[N+](=O)[O-])cc(=O)c2c1,1,0.74116004,530 -80734,COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1,0,0.35477158,7302 -80740,COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1,0,0.2675444,11699 -80760,O=[N+]([O-])c1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1,0,0.20307203,16352 -80762,O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1,0,0.5875073,1788 -80764,COc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC,0,0.44588986,4378 -80791,CCCNC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.28688338,10515 -80804,COc1ccc(NC(=O)NCc2ccco2)c(OC)c1,0,0.25408372,12595 -80814,COC(=O)c1ccccc1NC(=O)Nc1ccc(C)cn1,0,0.33935884,7938 -80816,COc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)c(OC)c1,1,0.49000505,3357 -80831,O=Cc1ccc(-c2ccc(Cl)cc2Cl)[nH]1,0,0.521464,2759 -80833,COC(=O)CNC(=O)c1cccc(-c2ccc(OC)cc2)c1,0,0.17220406,18710 -80834,COc1cc(/C=C2\CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO,0,0.8537949,140 -80854,CC(CC(=O)O)Nc1ccccc1O,0,0.18629308,17616 -80857,Cc1cc(C)cc(OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,0,0.21063174,15779 -80870,CC(=O)c1cccc(NC(=S)NNC(=O)c2ccco2)c1,0,0.22316827,14858 -80901,Cc1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1,0,0.41068962,5382 -80904,CCC(NC(=O)NC1CCCCC1)c1ccccc1,0,0.267962,11675 -80929,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccnc1,0,0.13353372,21440 -80953,CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccc(S(N)(=O)=O)cc1,0,0.43621698,4636 -80954,N#Cc1cccnc1Nc1ccc(Cl)cc1,0,0.43210474,4762 -80969,CCn1c(=O)ccc2cc([N+](=O)[O-])ccc21,0,0.3660434,6867 -80987,COc1ccc(CC2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC,0,0.3743613,6556 -80992,O=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1,0,0.13642815,21261 -80997,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.44361588,4445 -81022,CCOc1ccccc1CN1CCN(C2CCOCC2)CC1CCO,0,0.09208964,23316 -81031,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)o1,0,0.22235942,14917 -81070,CCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1,0,0.20108265,16519 -81074,O=C(O)/C=C/C(=O)NCCCc1ccccc1,0,0.13129918,21581 -81089,CCOc1ccc(C(C)=O)cc1NC(=O)/C=C\C(=O)O,0,0.17756964,18291 -81090,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1,0,0.29698303,9953 -81115,COc1c(C)cc(C(=O)C2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1C,0,0.112253584,22572 -81128,CSc1ncc(CN2CCN(CCC(C)C)C(CCO)C2)cn1,0,0.22680691,14581 -81137,COCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.47006416,3780 -81157,CC(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.22017838,15079 -81164,Cc1ccc(-c2nc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.1488698,20420 -81172,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1,0,0.27341655,11330 -81197,CN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1nc(Cc2ccccc2)no1,0,0.12038611,22198 -81201,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCCC(c2ccccc2)C1,0,0.22258769,14897 -81208,FC(F)(F)c1cccc(Cc2noc(CN3CCC(N4CCCCC4)CC3)n2)c1,0,0.1001953,23076 -81226,CC(C)C[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(N)=O,0,0.101027615,23038 -81259,CCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1,0,0.19611542,16884 -81274,CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O,0,0.45610404,4101 -81286,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1F,0,0.28741565,10480 -81303,CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21,0,0.51694554,2832 -81312,COc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.6970998,785 -81314,CCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.318703,8833 -81315,CCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.2142864,15495 -81330,COc1cccc(/C=C2/SC(=O)N(C)C2=O)c1OCc1ccc(C(=O)O)cc1,0,0.31953993,8796 -81332,CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1,0,0.21379405,15542 -81367,CC(C)Cc1nc(SCC(=O)Nc2nnc(CC(C)C)s2)n[nH]1,0,0.27240998,11400 -81375,COC1CCCN(Cc2nc(Cc3ccccc3F)no2)C1,0,0.11447174,22478 -81376,CC(C)NC(=O)CN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.105629586,22853 -81385,Cc1ccc(CN2CCN(Cc3cn(C(C)C)c4ccccc34)CC2CCO)o1,0,0.38670167,6141 -81390,C=CCc1c(O)c(CC)cc2c(C)cc(=O)oc12,1,0.44859254,4302 -81420,CCOC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C)c1CC,0,0.18461314,17746 -81440,CC(C)n1c(NCc2ccc(Cl)cc2)nc2ccccc21,0,0.28584632,10580 -81448,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.283802,10713 -81462,O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1,0,0.14811602,20473 -81479,Cn1c(COc2cccc3cccnc23)nnc1SCC(=O)O,0,0.13394181,21421 -81481,CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.1563721,19895 -81490,CCCNC(=O)c1ccc(CN2CCOCC2)cc1,0,0.2703953,11517 -81501,CC(C(=O)Nc1ccccc1Cl)N(c1ccccc1)S(C)(=O)=O,0,0.26411074,11919 -81512,COC(=O)c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1,0,0.2986109,9858 -81540,Cc1ccc(SCCC(=O)NCc2ccncc2)cc1,0,0.21123369,15732 -81563,COc1ccc(CC2(CO)CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.31859222,8837 -81564,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cncs2)CC1,0,0.18485978,17724 -81581,CC(C)(C)NC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.17496516,18508 -81585,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2)c1,0,0.14419855,20756 -81596,CC(C)CCN1CCN(Cc2ccoc2)CC1CCO,0,0.22817308,14468 -81602,COc1ccc(C(=O)C2CCCN(Cc3cnc(C)s3)C2)cc1OC,0,0.2648387,11886 -81634,Cc1ccsc1C(=O)C1CCCN(Cc2c(C)nn(C(C)C)c2C)C1,0,0.16734542,19078 -81637,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1,0,0.19661537,16847 -81641,CCOC(=O)C1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2F)C1,0,0.33003974,8305 -81677,COC(=O)c1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.19836673,16743 -81704,COc1cc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc(OC)c1,0,0.23890674,13641 -81736,O=C(c1cc(F)ccc1F)C1CCCN(Cc2ccc3nonc3c2)C1,0,0.32472417,8539 -81781,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.15134941,20263 -81787,CC(=O)c1cc(CN2CCN(CCC(C)C)C(CCO)C2)cs1,0,0.26580456,11811 -81790,COc1ccc(OC)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,0,0.3091838,9292 -81809,COCC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1,0,0.11572698,22424 -81829,CC(C)=CCN1CCN(Cc2cccc3nonc23)CC1CCO,0,0.16920543,18941 -81832,Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1,0,0.5489511,2329 -81873,Cc1cc(C)nc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)n1,0,0.30386072,9556 -81992,CC(C)CCN1CCN(Cc2cc(F)ccc2-n2cccn2)CC1CCO,0,0.20261821,16398 -82008,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCOC)C1,0,0.15920618,19709 -82009,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cscn2)CC1,0,0.13589123,21300 -82043,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2csc(C)n2)CC1,0,0.17592484,18443 -82049,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1,0,0.2610706,12112 -82076,Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)n[nH]1,0,0.22123343,15005 -82117,CCCn1ncc(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c1C,0,0.08648903,23459 -82124,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2nc(C)cc2C)c1OC,0,0.15490498,20005 -82198,COc1cccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)c1,0,0.11507941,22452 -82262,CC(C)CCN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.11805127,22301 -82276,COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CCSC)CC2,0,0.12524566,21938 -82282,COCC1CCN(Cc2cn[nH]c2-c2ccc(OC)c(F)c2)C1,0,0.37533295,6523 -82312,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cnccn2)CC1,0,0.19812463,16761 -82325,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCn1cccn1,0,0.20498332,16201 -82420,CSCC(C)N1CCC(CO)(CCc2ccccc2)CC1,0,0.2651989,11857 -82437,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1CC(C)C,0,0.5337411,2580 -82467,CC(C)=CCN1CCN(Cc2ccoc2)CC1CCO,0,0.28348064,10731 -82494,COc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(C)c1C,0,0.34737197,7587 -82499,Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1,0,0.2953468,10033 -82535,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3C)N3CCC[C@@]23C1=O,0,0.42361668,4997 -82564,OCCC1CN(C2CCN(c3ccccc3F)CC2)CCN1Cc1ccccc1,0,0.13601345,21293 -82598,COc1ccc(C(=O)C2CCCN(C(=O)/C=C/c3ccccn3)C2)c(C)c1,0,0.45865273,4048 -82644,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2ccccn2)c1,0,0.15589227,19935 -82654,Cc1cnc(C(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)cn1,0,0.19523332,16944 -82656,COc1ccccc1C(=O)C1CCCN(C(=O)CCc2ccccn2)C1,0,0.18027522,18091 -82663,O=C(NC1Cc2ccccc2C1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.51783675,2819 -82677,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3snnc3C)C2)cc1C,0,0.220172,15081 -82679,COc1cccc(CC2(CO)CCCN(Cc3cn[nH]c3-c3ccccc3)C2)c1,0,0.43960848,4545 -82685,OC[C@@H]1CCCN1Cc1nc(-c2cccs2)no1,0,0.22838227,14444 -82782,CC(=O)Nc1ccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1,0,0.24582548,13161 -82823,CSc1ncccc1C(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.11548537,22436 -82905,CC(=O)c1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1,0,0.20866981,15926 -82924,CC(=O)c1ccc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.25194478,12737 -82928,CN(CCc1cnn(C)c1)Cc1nc(Cc2ccccc2)no1,0,0.18653785,17595 -82947,CCOC(=O)C1CCCCN1Cc1cn[nH]c1-c1ccc(F)cc1F,0,0.27463537,11267 -82956,COC1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1,0,0.20216855,16441 -83006,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cscn2)CC1,0,0.17231016,18697 -83010,CC(=O)Nc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1,0,0.2904031,10300 -83025,CSc1cccc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1,0,0.39640364,5818 -83045,COc1cc(Cl)c([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc1OC,0,0.4713752,3750 -83083,C[C@@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)C[C@H](C)O1,0,0.06397216,23855 -83084,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.23523526,13916 -83091,Cc1ccc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1,0,0.46536067,3887 -83202,OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1,0,0.23585849,13864 -83207,CC(C)N1CCN(Cc2nc3ccccc3s2)CC1CCO,0,0.12167846,22127 -83216,COc1cccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)c1OC,0,0.10394917,22919 -83229,CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO,0,0.15178521,20230 -83241,C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,0,0.18838157,17465 -83252,O=C(CCC1CCCN(C(=O)Cc2cccc(F)c2)C1)N1CCN(c2ccccn2)CC1,0,0.141292,20953 -83271,CC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.37318373,6594 -83280,CC(C)CCN1CCN(C2CCN(c3ccccc3)CC2)CC1CCO,0,0.16000399,19647 -83282,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCCCC2CO)CC1,0,0.19728997,16814 -83295,CSc1ccc(C(=O)C2CCCN(Cc3cnc(SC)nc3)C2)cc1,0,0.23517437,13918 -83317,COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F,0,0.21032037,15805 -83348,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1OC,0,0.1707197,18819 -83364,COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)cc1C,0,0.19797486,16767 -83411,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)c1OC,0,0.23468582,13957 -83436,Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1,0,0.13285658,21482 -83444,OCCC1CN(C2CCN(c3ccccc3)CC2)CCN1Cc1ccc(F)c(F)c1,0,0.12329585,22034 -83460,CCOc1ccc(CN2CCN(Cc3cn(CC)nc3C)CC2CCO)cc1,0,0.2857711,10590 -83465,COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)cc1,0,0.1876269,17525 -83469,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccco3)N3CCC[C@@]123,0,0.29011172,10315 -83556,CCOc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,0,0.14583369,20632 -83557,CCOC(=O)C1(CCOC)CCN(C(=O)c2ccccc2-c2cccc(C)c2)CC1,0,0.29621568,9991 -83559,O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cccc(F)c1F,0,0.062147383,23871 -83567,COC(=O)CCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.1510572,20284 -83591,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC=C(C)C)CC1,0,0.3136653,9088 -83620,CCn1cc(CNC(=O)c2cc(COc3ccc(F)cc3F)on2)cn1,0,0.28632876,10545 -83624,COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccncn2)c1,0,0.5322678,2602 -83666,COc1cc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc(OC)c1,0,0.3767419,6468 -83690,Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.1990983,16691 -83700,Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccc(F)cc3)N3CCC[C@@]23C1=O,0,0.4360369,4641 -83740,COc1ccc(CNCc2c(C(=O)N(C)C)nc3ccc(Cl)cn23)c(OC)c1,0,0.5124416,2921 -83742,CCCCN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.4103159,5395 -83748,CC(C)CCNC(=O)CCc1nnc(COc2ccccc2)o1,0,0.07380425,23723 -83750,CSc1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1,0,0.39938137,5722 -83758,CC(C)CCN1CCN(Cc2c(F)cccc2Cl)CC1CCO,0,0.19051473,17320 -83766,CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1,0,0.30997747,9252 -83770,CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(C)n1,0,0.32134527,8700 -83809,CCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1,0,0.4574342,4075 -83838,C/C=N/N(c1ccccc1)c1ccccc1,0,0.47926304,3590 -83841,O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2,0,0.12160959,22131 -83842,CCC12CN3CC(CC)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.563529,2102 -83843,C=C(C)CSc1[nH]c(=O)cc(C)c1C#N,0,0.22680424,14582 -83850,COc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.23060618,14273 -83855,O=c1[nH]c(SCCOc2ccccc2F)nc2ccccc12,0,0.28704166,10502 -83860,CCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.15711404,19848 -83891,O=C(O)/C(=C\c1cccs1)c1ccccc1,0,0.45168194,4216 -83896,CN(C)C1N(C(=O)c2ccccc2)N=C2c3ccccc3S(=O)(=O)N21,0,0.3028362,9618 -83899,C/C(=N\Nc1nc(-c2ccccc2O)nc2ccccc12)c1ccccc1,0,0.6864947,865 -83905,COc1ccc(Cc2c(O)nc(SCC(=O)NC(C)(C)C)[nH]c2=O)cc1,0,0.076008596,23686 -83911,Cc1cc(C)n(-c2cccc(C(=O)O)c2)n1,0,0.07759398,23652 -83921,COc1ccccc1CC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.24556395,13182 -83934,CC(=O)NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S,0,0.5821348,1851 -83937,Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21,0,0.52746195,2667 -83946,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.16563977,19213 -83987,CC(C)NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.20942858,15872 -83998,Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1,0,0.16647811,19149 -84009,Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)c1,0,0.25558868,12484 -84025,Cc1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.4055669,5530 -84048,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1,0,0.17187499,18741 -84051,COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccc(C)cc3)cc2c1,0,0.49852467,3188 -84058,Cc1c(N(CC(=O)O)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.09794506,23146 -84096,COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCN(C)CC2)cc1,0,0.4280177,4877 -84102,Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,0,0.20499426,16199 -84103,CCN(CC)C(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C,0,0.2653049,11850 -84106,O=C(Cc1ccc(F)cc1)NC1CCSC1=O,0,0.16721712,19090 -84115,CCOc1cc(NC(=S)NCCOC)c(OCC)cc1NC(=O)c1ccco1,0,0.3027451,9623 -84132,CN(Cc1ccccc1)c1ncnc(N)c1[N+](=O)[O-],0,0.41474298,5267 -84133,Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1,0,0.14979535,20356 -84149,S=C(NCC1CCCO1)Nc1ccccc1,0,0.26514292,11860 -84165,CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC,0,0.54729676,2350 -84178,CCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1,0,0.52763474,2666 -84204,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,0,0.16068219,19581 -84210,CC(=O)N/N=C(\C)CC(=O)Nc1cccc2c1CCCC2,0,0.15813099,19782 -84232,O=C(Nc1ccccc1OC(F)(F)F)c1ccc([N+](=O)[O-])cc1,0,0.29055327,10291 -84276,O=C(Cc1ccccc1)Nc1ccc(F)cc1,0,0.23962514,13581 -84303,Cc1nc([N+](=O)[O-])c(SCC(O)CCl)n1Cc1ccc(Cl)cc1,0,0.6733698,974 -84307,Cc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2,0,0.691911,824 -84310,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(F)cc1,0,0.42804086,4875 -84317,CC1CCCCC1NC(=O)CSc1nncn1N,0,0.12900081,21736 -84321,CC(C)n1c(NCCO)nc2ccccc21,0,0.24029456,13539 -84346,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(C)c3)CC2)cc1,0,0.23927887,13609 -84348,CC1CCN(C(=O)CSCC(=O)O)CC1,0,0.07511949,23704 -84353,CNS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.09470734,23249 -84370,Cc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.46189633,3972 -84394,O=C(O)CCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O,0,0.09486406,23245 -84395,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0,0.40274137,5618 -84411,O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1,0,0.14539209,20671 -84414,O=C(O)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.11700979,22353 -84415,CN(C)CCCN=Cc1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.4426243,4466 -84454,COC(=O)CCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.2575013,12343 -84456,COc1ccc(N(C(C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.26235974,12033 -84476,CC(C)n1nc(CC(=O)O)c2ccccc2c1=O,0,0.15992536,19653 -84482,Cc1ccc(NC(=O)CSCC(=O)O)cc1,0,0.039419148,23967 -84488,Cc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.18497787,17712 -84501,CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(C(=O)O)C(C)C,0,0.6336281,1307 -84504,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Cl)cc2Cl)n1,0,0.46595156,3872 -84512,CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,0,0.36459482,6926 -84527,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1,0,0.08951978,23382 -84563,CCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1,0,0.44525227,4397 -84567,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccnc1,0,0.2608706,12125 -84583,O=C(O)CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1,0,0.22792752,14487 -84587,CSc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,0,0.36922398,6740 -84589,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1,0,0.46565178,3878 -84607,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccccc2)cc1,0,0.22677638,14585 -84633,Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCC(=O)O)cc2)cc1,0,0.5009442,3136 -84634,Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1,0,0.68912745,840 -84636,O=S(=O)(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.28094813,10898 -84639,CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.24252185,13396 -84656,COc1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2)cc1,0,0.26032066,12152 -84658,COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.3958164,5840 -84668,Cc1ccnn1CCC(=O)O,0,0.13986623,21035 -84679,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1,0,0.102263995,22984 -84702,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(Cl)cc2)c1,0,0.27270126,11381 -84733,COc1cc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)ccc1O,0,0.71447563,681 -84738,Cc1ccc2c(c1)C(=O)c1c(C(=O)O)cccc1-2,0,0.44047987,4518 -84743,CC1(C)Cc2nc(Cl)c(C(=O)O)cc2CO1,0,0.13894369,21096 -84749,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.17391138,18577 -84753,C/C(=N\N)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.73210305,578 -84767,CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.24977198,12878 -84807,O=C(O)CSc1nc2ccccc2n1C1CCCCC1,0,0.12270852,22065 -84813,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.24424042,13284 -84817,COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1,0,0.2085706,15934 -84825,COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC,0,0.2908207,10274 -84842,COc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl,0,0.42859116,4859 -84845,Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1,0,0.080419816,23595 -84846,Cc1cccc2cc(CN(Cc3cccnc3)C(=S)NCCCN(C)C)c(=O)[nH]c12,0,0.27551237,11218 -84848,Cc1cc2sc3ccccc3c(=O)c2c(C)c1O,0,0.73364854,565 -84859,CC(C)CCc1c(O)nc(SCC(C)C)[nH]c1=O,0,0.14095381,20981 -84904,CCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.35058993,7460 -84916,CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.18265061,17908 -84921,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.35982114,7099 -84933,CCc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.36895865,6753 -84945,CCOc1ccc(S(=O)(=O)NCCCl)cc1,0,0.2984941,9861 -84947,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccn2)cc1,0,0.30083182,9739 -84962,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2ccccc2C1,0,0.36288983,6993 -84966,CC(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12,0,0.46074468,4004 -84977,CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,0,0.4247693,4962 -84979,O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)NCc1ccco1,0,0.4453787,4394 -85038,Cc1ccc(C(=O)N2N=C3c4ccccc4S(=O)(=O)N3[C@H]2N(C)C)cc1,0,0.36030716,7082 -85043,O=C(O)CSc1nccc2ccccc12,0,0.14117461,20960 -85120,Cc1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.27383253,11304 -85145,Cc1ccsc1/C=N/NC(=O)CC(=O)NCC(C)C,0,0.26696816,11730 -85170,CNc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.22234495,14920 -85228,COc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC,0,0.74143744,528 -85241,Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.11155372,22597 -85244,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCO1,0,0.15349284,20099 -85246,COc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)c(OC)c1,0,0.5840402,1825 -85266,CC1CN(Cc2ccccc2)C(C)CC1O,0,0.25856796,12272 -85272,COC(=O)CCCCC1SCC2NC(=O)NC21,0,0.12963164,21691 -85293,COCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C,0,0.1566138,19880 -85298,CCOC(=O)Cn1cc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc21,0,0.3048593,9515 -85302,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)c1ccccc1F,0,0.39124462,5995 -85325,O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-],0,0.3464319,7627 -85328,O=c1[nH]c2ccccc2nc1/C=C/c1ccc(O)cc1,1,0.8528369,142 -85329,Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)c1,0,0.679967,911 -85340,COC(=O)Nc1nc2ccc(Br)cc2s1,0,0.41283333,5314 -85343,Cc1ccc(CC(=O)NC2CCSC2=O)cc1,0,0.18723072,17554 -85345,O=C(Nc1cccnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3491771,7529 -85360,O=c1cc(N2CCCCC2)c2ccccc2o1,0,0.31004906,9248 -85361,CCCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,0,0.3585906,7139 -85365,O=[N+]([O-])c1ccc(OCCn2cnc3ccccc32)cc1,0,0.39268196,5949 -85382,C=C(C)CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.22250302,14908 -85393,CSc1nc(N(C)C)nc(N(C)C#N)n1,0,0.2097183,15841 -85399,COc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1,0,0.31980222,8785 -85406,O=C(NCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl,0,0.45663127,4086 -85430,O=C(NCCc1ccccc1)c1n[nH]c(=O)c2ccccc12,0,0.24557827,13181 -85464,CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.14857823,20440 -85486,O=C(O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21,0,0.29414105,10101 -85503,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccoc1,0,0.33699512,8023 -85506,Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1C,0,0.18460028,17748 -85516,CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1[N+](=O)[O-],0,0.27698308,11115 -85520,CCOc1ccc(/C=N/NC(=O)CC(=O)NCc2ccccc2)cc1,0,0.1750101,18503 -85525,Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1,0,0.21113542,15738 -85545,COc1ccccc1-c1noc(CSc2nc(N)cc(=O)[nH]2)n1,0,0.20753953,16003 -85564,COC(=O)c1cccc(NC(=O)c2cccnc2C(=O)O)c1C,0,0.16000992,19645 -85572,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5455069,2386 -85597,CCc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.15311022,20131 -85610,CC(C)Oc1ccc(CSc2ncn[nH]2)cc1,0,0.13906462,21090 -85618,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C,0,0.22930048,14362 -85631,COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.7800264,358 -85634,Cc1ccc2c(N)[nH]nc2n1,0,0.36313197,6987 -85641,Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.05909077,23892 -85656,COc1ccc(NC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.230527,14280 -85664,C/C(=N\NC(=O)Cn1cnc2ccccc21)c1cccs1,0,0.39509588,5873 -85686,CCOC(=O)C1CCCN(CCC(=O)Nc2cc(C)cc(C)c2)C1,0,0.16237445,19460 -85691,CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl,0,0.42048615,5109 -85696,Nc1cc(=O)[nH]c(=O)n1-c1cccc(F)c1,0,0.28797895,10448 -85706,COc1ccc(CCN2C(=O)CC(Cc3cccc(C)c3)C2=O)cc1OC,0,0.22058895,15050 -85732,CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1,0,0.3972467,5795 -85739,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1OC,0,0.28097817,10896 -85746,CC(C)NC(=O)C(=O)NCCCN1CCOCC1,0,0.15524608,19983 -85749,COC(=O)c1sc2ncn(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2c1C,0,0.20244695,16416 -85791,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.38877273,6077 -85813,CC(=O)Nc1ccc2nc(NC(=O)c3cccnc3)sc2c1,0,0.39839083,5759 -85847,COC(=O)c1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1,0,0.4567194,4085 -85893,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)n1,0,0.5280281,2661 -85925,c1ccc(CCc2nc3ccccc3[nH]2)cc1,0,0.35915244,7121 -85962,CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OC(C)=O,0,0.3207717,8734 -85971,O=C(/C=C/c1ccccc1)NCc1ccco1,0,0.28957412,10347 -85972,Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1,0,0.25835618,12279 -85981,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1,0,0.21740395,15271 -86011,Cc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl,0,0.58313733,1842 -86035,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11429192,22486 -86037,CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1,0,0.29499096,10049 -86040,COCCOc1ccc(C(F)(F)F)cc1N,0,0.3072027,9386 -86051,Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O,0,0.6333708,1310 -86052,COc1ccc(C2NS(=O)(=O)N=C2N)cc1,0,0.24637577,13120 -86060,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1,0,0.14673063,20580 -86065,CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1,0,0.5154239,2865 -86076,CCCNC(=O)Nc1nc(CC(=O)OCC)cs1,0,0.16225441,19476 -86086,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)O,0,0.08759651,23432 -86091,Cc1ccccc1/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O,0,0.70867527,708 -86106,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1,0,0.44432607,4430 -86115,Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1,0,0.5488374,2330 -86123,CC(C)CNC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.2539401,12609 -86128,O=C(CCl)Nc1ccc(N2CCCCCC2)cc1,1,0.8605411,127 -86135,O=C1CCC2=C(CCCC2=O)N1,0,0.17958176,18144 -86146,CC(C)c1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,0,0.2766403,11134 -86162,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.16637628,19161 -86176,CCN(CC)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.20682764,16066 -86180,COc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(C)c1C,0,0.5495258,2319 -86205,O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1035288,22938 -86228,CC(C)(C)c1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.25472438,12548 -86259,O=C(NCc1ccc2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12,0,0.22515725,14689 -86271,Cn1c(=S)n(CCC(=O)O)c2ccccc21,0,0.19632603,16870 -86272,O=C(O)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,0,0.1805895,18064 -86299,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.37277362,6616 -86306,Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C,1,0.31005037,9246 -86328,N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1ccccn1,0,0.49067447,3335 -86330,C=CCn1c(C)nc2ccccc2c1=O,0,0.3093943,9283 -86331,CN1CCN(Cc2ccc(N)cc2)CC1,0,0.26834425,11645 -86337,COc1ccc2c(C=O)cn(C)c2c1,0,0.51657945,2842 -86354,N#Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1,0,0.19288704,17128 -86373,CCC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.15134583,20264 -86398,Fc1ccccc1-c1nc2ncccc2o1,0,0.34732056,7588 -86399,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccccc2C)c1,0,0.17923166,18167 -86441,O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,0,0.2781906,11041 -86481,N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(O)cc1,0,0.48759523,3406 -86509,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1)NCC1CCCO1,0,0.11612683,22400 -86511,CCC(C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1,0,0.14122967,20959 -86530,Cn1c(NC(=O)/C=C/c2c(F)cccc2Cl)cc(=O)n(C)c1=O,0,0.22888571,14399 -86532,O=C(COc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.200609,16560 -86543,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.14545423,20663 -86551,COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn(C)n1,0,0.15252763,20176 -86559,CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,0,0.20032597,16581 -86566,O=C1NC(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1,0,0.5031767,3088 -86572,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.11103192,22616 -86575,COc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,0,0.4893511,3370 -86582,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,0,0.19274251,17136 -86597,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)cc1,0,0.19970217,16640 -86606,COC(=O)CCc1nc2ccccc2nc1OC,0,0.26690978,11742 -86617,Cn1cc(C=O)c2ccccc21,0,0.40429893,5570 -86640,O=C(O)C1CC=CCC1C(=O)NC1CCCCC1,0,0.18639961,17604 -86660,COC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1,0,0.12665145,21856 -86670,Cc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1,0,0.097617485,23157 -86697,Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.2976631,9909 -86720,CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1,0,0.50084484,3140 -86762,Cc1ccccc1NC(=O)NC1(C(=O)N2CCCC2)CCCCC1,0,0.15595709,19930 -86774,COc1ccc(CN2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,0,0.5556991,2230 -86848,Nn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.46863422,3815 -86855,CCOC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.3380041,7981 -86886,O=[N+]([O-])/C(Cl)=C1\NCCN1Cc1ccc(Cl)nc1,0,0.2618433,12074 -86898,Cc1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)cc1,0,0.28436238,10673 -86912,CC(C)c1ccc(-n2nc3ccc(N)cc3n2)cc1,1,0.76746786,404 -86914,COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1,0,0.192294,17178 -86916,COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccs1,0,0.41134706,5358 -86926,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.24552819,13184 -86964,CCCCOCC(O)CCc1n[nH]c(=S)n1-c1ccccc1,0,0.1683089,19005 -86967,COc1cccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)c1,0,0.289806,10334 -86984,C#CCNC(=O)c1cc2sccc2n1C,0,0.17383958,18587 -86988,COc1ccc(-c2cnc(N)n2C)cc1,0,0.4112994,5359 -87053,CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21,0,0.47179544,3746 -87054,COc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)cc1,0,0.5878183,1785 -87069,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1,0,0.88354933,87 -87070,Cc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.16388212,19342 -87078,CCCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.3211104,8713 -87081,COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)cc1,0,0.30534,9491 -87097,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1,0,0.10611966,22833 -87114,CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1,0,0.23031129,14289 -87120,CCOC(=O)Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.41557786,5246 -87150,COC(=O)c1sc(NC(=O)COc2c(C)cccc2C)nc1C,0,0.23843333,13686 -87161,Fc1cccc(Cl)c1-c1nnc2ccc(C(F)(F)F)cn12,0,0.26540196,11845 -87186,CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,0,0.35765222,7174 -87208,CNC(=O)CSc1nnc(-c2ccccc2)n1C,0,0.15621254,19907 -87220,CCOc1ccccc1NC(=S)N1CCC(NC(=O)c2ccco2)CC1,0,0.08144212,23572 -87229,COc1ccccc1OCCCC(=O)NCc1ccco1,0,0.23513135,13925 -87248,Cc1nc(Nc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.34197375,7826 -87252,CCN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2Cl)CC1,0,0.46356216,3935 -87256,COC(=O)c1c(N)sc(Cc2ccccc2)c1C,0,0.40813148,5463 -87260,CC(=O)Nc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.41872478,5157 -87270,COCCOC(=O)c1c(C)oc2ccc(OS(C)(=O)=O)cc12,0,0.27849212,11027 -87285,CCN(C#N)c1nc(NC(C)C)nc(NC(C)(C)C)n1,0,0.19362418,17063 -87309,CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(=O)c1ccco1,0,0.26169476,12080 -87313,CC1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC(C)O1,0,0.32296562,8621 -87324,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccco2)c1,0,0.16855203,18980 -87331,O=c1c2ccccc2ncn1-c1ccccc1F,0,0.44759014,4334 -87362,COC(=O)NC(NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl,0,0.22866863,14423 -87364,O=c1sc2ccccc2n1Cc1ccccc1,0,0.2954244,10029 -87366,Cc1cccn2c(=O)c(C=O)c(N3CC(C)OC(C)C3)nc12,0,0.57060575,1992 -87382,CC(C)(/C=N/NC(=O)CSCc1ccc(Cl)cc1)CCC#N,0,0.23496875,13936 -87394,O=C1NC(=Nc2ccccc2)SC1Cc1ccccc1,1,0.33054897,8278 -87401,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.108568266,22729 -87419,Cc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.59768057,1672 -87429,CCCCCCCCCCCC(=O)NC1CCS(=O)(=O)C1,0,0.28517342,10620 -87442,Cc1ccc(-c2nnc(-c3cccs3)o2)cc1,0,0.36851427,6770 -87457,COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1,1,0.53629893,2541 -87496,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1,0,0.4355449,4666 -87499,Cc1ccc(-n2c(O)c(C=Nc3ccc(Br)cn3)c(=O)[nH]c2=O)cc1,0,0.4472579,4342 -87543,COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)cc3)CC2)cc1,0,0.34948415,7513 -87552,COC(=O)CNC(=O)C(CCSC)NC(C)=O,0,0.15598044,19926 -87557,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccc(F)c1,0,0.38460532,6204 -87564,CCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.4744924,3673 -87583,COc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1,0,0.1941668,17027 -87630,O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccco1,0,0.3639581,6951 -87648,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1,0,0.28897378,10389 -87651,COc1ccccc1OP(=O)(Nc1ccc(C)cn1)Oc1ccccc1OC,1,0.6398925,1247 -87671,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)=C(O)C1,0,0.100703545,23056 -87690,CCOc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1,0,0.5866824,1798 -87717,Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1,0,0.40410808,5579 -87720,N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccccn1,0,0.26191926,12069 -87728,Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2ccccc2n1,0,0.63529897,1287 -87742,COc1cccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)c1,0,0.1486911,20432 -87743,C/C(CC(=O)NC(C)(C)C)=N\NC(N)=S,0,0.4028,5611 -87750,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1,0,0.16636254,19162 -87765,CCC1(C)SC(N)=NN1C(C)=O,0,0.25888222,12250 -87768,NNC(=O)CNc1ccccc1Cl,0,0.31634548,8955 -87795,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl,0,0.2260149,14643 -87800,COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1OC,0,0.54519635,2389 -87834,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(N)c1,0,0.5765963,1910 -87856,C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccco1,0,0.10124352,23031 -87870,Cc1cccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1C,0,0.3539916,7328 -87880,CCOCN(C(=O)Cn1cnc2ccccc21)c1c(C)cccc1CC,0,0.30805328,9356 -87895,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1OC,0,0.35967872,7102 -87912,O=[N+]([O-])c1cccc2c(Cl)ccnc12,0,0.6224898,1420 -87919,Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccccc3F)c2n1,0,0.25906375,12234 -87936,Cc1cc(NCCCO)n2nc(-c3cccs3)cc2n1,0,0.3465518,7622 -87941,CC(C)NC(=O)C(=O)NCc1ccccn1,0,0.20078489,16547 -87953,CCC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1,1,0.80605394,269 -87976,COCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.1755491,18469 -88000,CCCc1nc2ccccc2n1CC(O)COc1ccc(NC(C)=O)cc1,0,0.25397226,12604 -88007,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.21005066,15820 -88011,CCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S,0,0.16598974,19186 -88029,CCC(C)Oc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC,1,0.54697126,2355 -88053,O=C(Nc1ccccc1)Nc1nc2ccccc2s1,0,0.43557373,4662 -88060,Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1,0,0.28792995,10451 -88085,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(OC)cc1,0,0.18253005,17918 -88090,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)c1ccccc1,0,0.13043891,21640 -88108,CC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31,0,0.35952756,7108 -88112,CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.15964924,19674 -88115,O=Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1,0,0.4972097,3216 -88120,CCOC(=O)C(=O)N(Nc1ccccc1C)c1ccccc1C,0,0.33844957,7965 -88167,CC(C)=C1SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O,0,0.33262503,8213 -88173,COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1OC,0,0.19945282,16667 -88178,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC)CC2=O)cc1,0,0.14912935,20397 -88189,COc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.209518,15866 -88192,O=C1Nc2ccccc2C(=O)N2CCCCC12,0,0.27615535,11170 -88201,O=C(COC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1,0,0.23536837,13904 -88213,COc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1,0,0.6172434,1475 -88219,O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1,0,0.7625105,423 -88221,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCOCC1,0,0.37672406,6469 -88229,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1,0,0.10798276,22754 -88238,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCc2ccco2)c2ccccc2F)cc1,0,0.20075493,16551 -88264,Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)CO)n(C)c1=O,0,0.12277443,22062 -88284,CCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2,0,0.33022285,8299 -88287,CCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC,0,0.26813266,11660 -88292,COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccncc1,0,0.6516134,1148 -88302,Cc1ccc(-n2nnnc2SCC(=O)NC(C(=O)O)(c2ccccc2)c2ccccc2)cc1C,0,0.15689284,19860 -88319,COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1,0,0.22062056,15049 -88324,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,0,0.22701965,14567 -88327,COc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC,0,0.46486455,3903 -88331,Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.16653477,19147 -88349,Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c(C)c1,0,0.20186013,16462 -88352,CC(C)(C)c1nnc(NC(=S)Nc2ccccc2)s1,0,0.32866922,8355 -88355,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1OC,0,0.14637704,20599 -88398,COCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.50914836,2987 -88399,CCOC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.25643066,12425 -88413,Cc1cc(C)nc(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)n1,0,0.21547697,15406 -88427,CCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.14389873,20781 -88436,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1,0,0.29903585,9839 -88453,CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.5552902,2234 -88455,Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-],0,0.4068542,5505 -88470,CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.3952896,5865 -88503,O=c1cnnc(Nc2cccc(C(F)(F)F)c2)[nH]1,0,0.20058924,16563 -88518,Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.34851292,7546 -88544,CCOc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.15495142,20001 -88554,O=c1oc2ccccc2c2c1nnn2CCO,0,0.17219193,18713 -88561,COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cc(C)ccc3nc21,0,0.96941435,7 -88563,Cc1cccc(N2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)c1,0,0.13134968,21575 -88568,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.19106404,17279 -88576,Fc1cccc(Cl)c1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.13675766,21236 -88578,Cc1nc2cc(NC(=O)NCCCO)ccc2o1,0,0.29792386,9890 -88585,COCCNC(=O)CC(=O)N/N=C/c1cccc(C(=O)OC)c1,0,0.14146942,20934 -88596,COc1cc(C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC,0,0.44603282,4374 -88601,Cc1nc2ccccc2n1CC(O)COc1ccc(Br)cc1,0,0.24934201,12905 -88627,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.4586735,4047 -88648,Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-],0,0.52989286,2632 -88654,CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1,0,0.6524724,1138 -88665,Cc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,0,0.13278608,21487 -88678,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2ccccn2)c2ccccc2)cc1,0,0.21434404,15488 -88691,Cc1ccc(NC(=O)c2ncn[nH]2)cc1,0,0.28517026,10622 -88693,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc(Br)cc1,0,0.32066825,8742 -88707,CC(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.25640592,12428 -88736,CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1,0,0.2596911,12190 -88742,O=[N+]([O-])c1ccc(Nc2cccc(F)c2)nc1,0,0.4445576,4421 -88777,CCCCOc1ccc(CC2CCC(=O)NC2=O)cc1,0,0.19308925,17114 -88780,Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccco1,0,0.2672188,11721 -88781,CC(=O)c1cccc(NC(=O)C(=O)Nc2cccc3ccccc23)c1,0,0.34259096,7799 -88789,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.2681758,11655 -88792,CCCn1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21,0,0.29505816,10046 -88806,CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1,0,0.20446771,16234 -88841,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccnc1,0,0.48825967,3392 -88845,COc1cccc(C(=O)NNC(=O)Cc2cccs2)c1,0,0.20175111,16469 -88856,CNC(=O)CCCCC(=O)N/N=C/c1ccc(Cl)cc1Cl,0,0.31574947,8982 -88871,Cn1cccc1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl,0,0.6845619,882 -88880,COC(=O)c1ccc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)cc1,0,0.1434337,20812 -88893,CCOC(=O)c1oc2ccc(/C=N/O)c(Cl)c2c1C,0,0.66425484,1041 -88897,O=C(/C=C/c1ccccc1)NNC(=O)c1cccs1,0,0.45814613,4054 -88902,O=C(NCC1CCCO1)/C(=C\c1ccccc1)NC(=O)c1ccccc1,0,0.15595858,19929 -88916,CC(C)CNC(=O)C(=O)NCc1ccccc1,0,0.32306254,8613 -88920,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1OC,0,0.19249971,17158 -88924,COCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1,0,0.23410872,14011 -88958,COc1ccc(N=C2NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.83628994,186 -88965,COc1ccc(/C=N\NC(=O)c2cccc(Br)c2)c(OC)c1,0,0.61728287,1473 -88974,O=C(Cn1nnc2ccccc21)Nc1ccccc1[N+](=O)[O-],0,0.24203442,13430 -88980,Nc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.32104728,8721 -88990,Cc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1,0,0.36208907,7021 -88995,COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)o2)cc1,0,0.19104958,17281 -89003,CC(C)CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.40683603,5506 -89014,C=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,0,0.28756487,10473 -89025,CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.24322228,13353 -89030,C/C(=N\O)c1oc2ccc3c(C)cc(=O)oc3c2c1C,0,0.5779622,1893 -89035,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)cc1,0,0.41712743,5203 -89047,CCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1,0,0.74501777,513 -89055,CCCOC(=O)Nc1sc2c(c1C(N)=O)CCCC2,0,0.2842625,10681 -89062,COc1ccc(Cl)cc1NC(=O)CCN1CCOCC1,0,0.20938362,15877 -89078,CCN(CC)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1,0,0.2523412,12715 -89085,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1,0,0.37986314,6372 -89123,CCCn1c(CCc2ccccc2)n[nH]c1=S,0,0.19962633,16646 -89146,CCCSc1nsc(NC(=O)CC)n1,0,0.27038336,11518 -89165,CCCCNC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1,0,0.26821235,11652 -89166,CCOC(=O)c1cnc(SCC(=O)N2CCC(C(N)=O)CC2)nc1N,0,0.12124402,22153 -89176,Cc1cc(NC(=O)c2c(Cl)cccc2Cl)no1,0,0.29174462,10226 -89185,O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.25164583,12757 -89193,CCCCCOc1ccc(CSc2n[nH]c(C)n2)cc1,0,0.30172008,9689 -89203,CCOc1ccc(NC(=S)NC2CC3CCC(C2)N3Cc2ccco2)cc1,0,0.28987768,10330 -89208,CC(C)C(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.16308245,19398 -89215,COC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1,0,0.5472261,2352 -89218,CC(C)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.14055282,20999 -89235,COc1ccccc1NC(=O)C1(c2ccccc2)CCCC1,0,0.2060868,16123 -89246,O=C(NCCO)C(O)C(O)C(=O)NCCO,0,0.21882114,15170 -89247,COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1,0,0.5601776,2149 -89285,Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnnn1,0,0.32232943,8652 -89293,COCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,1,0.26522726,11853 -89294,CCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.19628732,16874 -89323,CC(NC(=O)c1ccccc1F)c1ccccc1,0,0.2624921,12026 -89386,COc1ccc(OCCn2c(=O)sc3ccccc32)cc1,0,0.35876927,7135 -89388,Fc1ccc(OCc2nc(-c3cccs3)no2)cc1,0,0.24474959,13252 -89395,Cn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.17986844,18119 -89405,CC(C)(C)c1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,0,0.2530315,12665 -89444,COc1ccc(CC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.26760942,11697 -89451,Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12,0,0.4390964,4557 -89459,CC1CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1,0,0.30493417,9513 -89473,CCOC(=O)/C=C/C(=O)NNC(=O)c1ccccc1Cl,0,0.30144933,9708 -89477,Clc1ccccc1Cn1nnc(-c2ccccc2)n1,0,0.16545765,19223 -89483,COc1ccc(Nc2nc3ccccc3s2)cc1,0,0.6203873,1440 -89484,CCOC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-],0,0.30952236,9272 -89497,CC(=O)C1=C(O)C(=O)N(CCO)C1c1ccccc1,0,0.13212901,21530 -89498,COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC,0,0.48520228,3461 -89499,COCCN(C(=O)c1ccccc1OC)c1nnc(C)s1,0,0.22082078,15033 -89556,COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.2034746,16316 -89573,CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3613232,7040 -89578,Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1,0,0.83274066,193 -89601,CN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.21386012,15534 -89612,O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1,0,0.4560759,4102 -89677,COc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.40151334,5657 -89697,COCCNC(=S)N1CCC(c2nc(-c3ccc(N(C)C)cc3)no2)CC1,0,0.12606853,21890 -89702,O=C1CN(C(=O)COc2ccc(Br)cc2)c2ccccc2N1,0,0.3314922,8256 -89723,COc1ccc(C(=O)NNC(=O)CSc2nnnn2C)cc1,0,0.18125916,18016 -89739,CCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2,0,0.13981405,21037 -89753,COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c(OC)c1,0,0.19535749,16938 -89755,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)OC,0,0.08409012,23514 -89758,CC(C)CNC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.22886814,14402 -89761,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1,0,0.25115848,12785 -89778,O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1,0,0.20065369,16558 -89800,N=C1C(c2nc3ccccc3s2)=C(O)CN1c1ccccc1,0,0.5388205,2495 -89810,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1,0,0.15260206,20167 -89811,CC(C)(C)Cc1nnc(NC(=O)Cc2cccs2)s1,0,0.17724474,18314 -89812,COc1ccc(Br)cc1/C=C\C(=O)NCc1cccnc1,0,0.3237525,8584 -89813,COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)n3)cc2)cc1,0,0.14039625,21007 -89828,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.25043198,12826 -89831,CCCC(=O)NC(Oc1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.3067151,9411 -89832,C=C(C)CC(Nc1ccc(OC)cc1)c1ccco1,0,0.17745881,18300 -89846,Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21,0,0.35826692,7154 -89855,O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)cc1,0,0.33039403,8288 -89889,S=C(c1c[nH]c2ccccc12)N1CCOCC1,0,0.16098258,19560 -89895,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCOCC2)n1)c1ccccc1F,0,0.12678519,21848 -89902,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccncc1,0,0.23956242,13583 -89947,O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1,0,0.349869,7499 -89975,Cc1nc(N)nc(Cl)c1Cc1ccc(Cl)cc1,0,0.53870237,2498 -90004,CC(Oc1ccccc1)c1nnc(N)s1,0,0.26136744,12090 -90010,COc1ccc(C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCCC2)cc1,0,0.40943766,5422 -90029,CC1CN(C(=O)c2cccs2)CC(C)O1,0,0.31440175,9050 -90035,O=CN1CCN(c2ncnc3c2nnn3Cc2c(F)cccc2Cl)CC1,0,0.2065335,16087 -90056,CCC(C)NC(=S)Nc1ccc(C(=O)OC)cc1,0,0.13679199,21233 -90057,Cc1ccc(NC(=O)c2ccccc2Cl)cc1-n1cnnn1,0,0.43818897,4581 -90065,COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1,0,0.24129492,13481 -90066,CCn1c(/C=C/c2ccccc2)nc2ccccc2c1=O,0,0.7289329,600 -90068,CC(=O)Nc1ccc(OCC(O)Cn2c(CO)nc3ccccc32)cc1,0,0.24795713,13009 -90073,COc1ccc(-c2nc3c4ccccc4ccn3c2C=O)cc1,0,0.8227263,223 -90082,N/C(=N\OC(=O)c1ccccc1Cl)c1ccncc1,0,0.26595125,11800 -90086,CCCN(CC#CC(O)(c1ccccc1)c1cccnc1)CCC,0,0.2536191,12633 -90094,COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1,0,0.24121393,13485 -90097,O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccnc1,0,0.45173672,4213 -90104,CN(C)c1nc(NC(C)(C)C)nc(NC(C)(C)C)n1,0,0.26123738,12098 -90153,Cc1ccccc1C(=O)NC1CCN(CC(=O)NCc2ccc(F)cc2)CC1,0,0.19653915,16855 -90156,CNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1cc(C)cc(C)c1,0,0.20938548,15876 -90157,NC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.29344097,10135 -90163,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.24629782,13127 -90168,CN1CCN(c2ccc(F)cc2N)CC1,0,0.2674295,11707 -90172,O=C(COc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.18861945,17450 -90179,COc1ccc(/C=C/c2nc3ccccc3n2C)cc1,0,0.8357865,187 -90183,Cc1ccc(-c2cn3cccnc3n2)cc1,0,0.43590772,4646 -90189,COC(=O)CSc1nc2ccc(C)cc2cc1C#N,0,0.39990494,5705 -90210,Cn1ccc(-c2ccccc2)n1,0,0.2881365,10437 -90226,COc1ccc(-c2noc(CCCC(=O)N3CCOCC3)n2)cc1,0,0.06474243,23850 -90228,COc1ccc(S(=O)(=O)Nc2ccccc2C(N)=O)cc1OC,1,0.2949483,10057 -90243,Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1C,0,0.107542396,22774 -90249,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.14357778,20805 -90254,CCOc1cc(CNc2nn[nH]n2)ccc1OCC(=O)NC(C)(C)C,0,0.19847952,16732 -90261,COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.6519579,1144 -90274,Cc1cc(C)c2c(CC(=O)NC(C)C)coc2c1,0,0.29043844,10298 -90283,Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl,0,0.3900142,6044 -90293,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,0,0.3982235,5763 -90298,Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O,0,0.13553765,21322 -90301,CC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.2059546,16134 -90304,C/C(=N\NC(=O)c1ccncc1)c1cccs1,0,0.54366606,2417 -90314,CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1,0,0.32840514,8377 -90319,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC,0,0.35949102,7109 -90328,Cc1cc(C)c2nc(NCCCNC(=S)NCCCN(C)C)c(C#N)cc2c1,1,0.72943515,594 -90333,CC(C)OC1(c2ccccc2)OC(=O)c2ccccc21,0,0.38949594,6063 -90351,O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,1,0.29836205,9868 -90358,CN(C)CCNc1c2c(nc3nnnn13)CCCC2,0,0.26108766,12109 -90368,CCCn1c(C(=O)c2ccccc2)nc2ccccc21,0,0.43984815,4539 -90387,O=C1CC2(CCCC2)CC(=O)N1c1ccccc1,0,0.22974129,14332 -90391,CC(=O)c1ccc(NC(=O)N2C3CCC2CC(O)(c2cccnc2)C3)cc1,0,0.21010569,15819 -90410,CCC(C)NC(=O)C(=O)NCC1CCCN1CC,0,0.1166177,22373 -90422,Cc1cccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)c1,0,0.3947087,5883 -90427,CCCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.32207525,8668 -90428,Cc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.15439914,20034 -90459,CC(Cc1c[nH]c2ccccc12)NC(=O)OCCCl,0,0.71239066,690 -90467,COCCN1Cc2cc3cc(C)ccc3nc2SC1=Nc1cccc(OC)c1,0,0.55827266,2188 -90488,Cc1ccccc1N1C(=O)CC(c2c[nH]c3ccccc23)C1=O,0,0.4620141,3970 -90492,CCCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1,0,0.21517117,15428 -90494,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.25421837,12585 -90526,COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(C)n1,0,0.25197768,12734 -90538,O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1,0,0.42283115,5025 -90545,CCOC(=O)c1ccc(NNC(=O)CC)c([N+](=O)[O-])c1,0,0.15599844,19923 -90546,NC(=O)C1(c2ccccc2)CCCN1C(=O)c1ccccc1Br,0,0.314781,9030 -90561,Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.33453116,8127 -90565,CCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3340093,8146 -90571,COc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)cc1,0,0.67872155,921 -90576,Cc1nnc(SC(C)C(=O)Nc2nccs2)s1,0,0.20302819,16359 -90603,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccoc1,0,0.2677793,11685 -90635,Cn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.12983908,21681 -90637,CCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O,0,0.21316433,15591 -90645,CCc1ccc(/C=C(/C#N)C(N)=S)s1,0,0.6314966,1329 -90648,COc1ccccc1N1CCN(CC(=O)Nc2ccc(-n3cnnn3)cc2)CC1,0,0.23175767,14195 -90704,CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)nc1C,0,0.5013987,3123 -90708,C#CCSc1nnc(-c2ccc(O)cc2)o1,0,0.17485113,18512 -90709,CC(C)c1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,0,0.7202692,648 -90714,COc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)c1ccccc1)C2,0,0.20786193,15982 -90726,CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccsc1,0,0.35003558,7492 -90738,COc1ccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)cc1,0,0.43797812,4590 -90742,COc1cc2cc(C)c3nnc(SCC(=O)Nc4cc(C)on4)n3c2cc1OC,0,0.46524864,3889 -90750,COc1ccc(-c2nnc(SCC3CCCO3)n2C)cc1,0,0.16483973,19266 -90774,Cc1ccc2cc(CN(C)S(C)(=O)=O)c(=O)[nH]c2c1,0,0.3478924,7570 -90818,COc1ccc(NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)cc1OC,0,0.17970118,18129 -90831,CCC(CC)c1nnc(NC(=O)C2CCCO2)s1,0,0.17740686,18305 -90857,c1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.27449295,11273 -90865,CC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1C,0,0.17231372,18696 -90882,CCS(=O)(=O)N1CCC(C(=O)O)CC1,0,0.24601336,13148 -90886,CCOC(=O)CNc1nc(Cl)nc(NC(C)(C)C)n1,0,0.24673726,13089 -90890,COc1ccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c(OC)c1,0,0.20649168,16091 -90896,CC(Cl)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,0,0.24491027,13240 -90901,Cc1cccc(N2CCN(C(=O)N3CCCCC3)CC2)c1C,0,0.307581,9373 -90923,O=C(N/C(=C\c1ccc(F)cc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.11190466,22587 -90942,COc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1,0,0.18633693,17609 -90944,Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)S(C)(=O)=O)c1,0,0.34975886,7507 -90948,COc1cc(C2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1O,1,0.86983454,108 -90950,CCn1cc(-c2ccnc3cc(C(=O)O)nn23)c(C)n1,0,0.29996556,9791 -90952,C=CC#CC1(O)CC(C)N(C)CC1C,0,0.48411414,3492 -90965,Cc1ccccc1NC(=S)N1CCCC(c2nc3ccccc3[nH]2)C1,0,0.16049282,19597 -90972,CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C)c1,0,0.33142057,8257 -90977,Fc1ccccc1CSc1nnc(-c2cccnc2)o1,0,0.094247,23258 -90998,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccccc1,0,0.23844355,13685 -91005,O=C(NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl,0,0.4003021,5694 -91014,CC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1,0,0.3301348,8302 -91040,Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=S,0,0.25195944,12736 -91044,CCC(C)C1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C(C)CC)C1=O,0,0.26815802,11656 -91056,C=CCC(c1ccccc1)N(C(C)=O)c1ccco1,0,0.31140947,9187 -91069,Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.118755445,22262 -91075,CC(=O)N(C1=NCCCS1)c1ccc(Cl)cc1,0,0.3239193,8578 -91104,CC(=O)Nc1cccc2c1C(=O)N(c1cccc(OC(C)=O)c1)C2=O,0,0.21698244,15298 -91115,CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.265389,11847 -91128,O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2,0,0.7892665,320 -91141,Cc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C,0,0.09684342,23185 -91165,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)c1ccccn1,0,0.344337,7712 -91166,Cc1cc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1F,0,0.19351818,17073 -91171,Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)n[nH]1,1,0.6190475,1453 -91173,CCSc1ccccc1C(=O)N=C1NC(=O)CC2C(=O)NCCN12,0,0.19917668,16688 -91176,C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1ccncc1,0,0.21695606,15300 -91194,COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C,0,0.084728174,23498 -91218,C/C(CC(=O)Nc1ccccc1F)=N\NC(=O)Cc1ccc(Cl)cc1,0,0.25412005,12591 -91220,COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.20955858,15862 -91238,CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(F)c1,0,0.18964612,17369 -91271,Cc1c(-c2cc(C(=O)O)on2)cnn1C,0,0.10153908,23019 -91275,CN(C)C(=O)Oc1ccc(Cl)c2cccnc12,0,0.4622165,3966 -91284,Cc1cc(C)c(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c(C)c1,0,0.54598016,2375 -91336,O=C1C2C(C(=O)N1c1ccccc1)N1CCCN1C2c1ccccc1,0,0.4160505,5232 -91340,O=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1,0,0.13957532,21053 -91348,O=Cc1ccc(N2CCCCC2)cc1,0,0.43987656,4536 -91352,COc1nc(NCCO)nc(Nc2ccccc2F)n1,0,0.31136903,9188 -91356,CNc1c(N)c(=O)oc2ccccc12,0,0.35522673,7276 -91358,Cc1nc2ccccc2n1CC(O)COc1ccccc1Cl,0,0.32832542,8380 -91369,O=C(CCSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,0,0.037272524,23971 -91383,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,0,0.27866003,11016 -91410,CCC(CC)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1,0,0.102957994,22954 -91419,COc1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1,0,0.45774892,4068 -91428,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,0,0.32293466,8623 -91429,Fc1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.2052322,16178 -91434,COc1cc(OC)cc(C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1,0,0.5386933,2499 -91444,Cc1ccc(C)c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1,0,0.5667156,2046 -91452,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.3850138,6191 -91458,CC(=O)OC(C)CS(=O)(=O)c1ccccc1,0,0.412913,5311 -91459,Cc1[nH]nc(NCCO)c1[N+](=O)[O-],0,0.25467896,12551 -91505,Cc1ccccc1-c1nc(-c2ccccn2)no1,0,0.37354234,6575 -91548,CCOC(=O)c1ccc(NC(=S)N(CCN2CCCCCC2)Cc2ccco2)cc1,0,0.2759999,11179 -91551,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,0,0.18988852,17359 -91590,COc1ccc(C2C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1OC,0,0.5070454,3025 -91619,O=C(Cn1c(=O)oc2ccccc21)NCCc1ccccc1Cl,0,0.16937265,18919 -91624,COCCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.33037275,8291 -91628,O=c1c2cc(NC(=S)N3CCCCC3)ccc2nc2n1CCCCC2,0,0.41627845,5226 -91668,CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1,0,0.37837422,6415 -91703,COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)cc1OC,0,0.18829836,17471 -91721,CN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)cc2)CC1,0,0.2806461,10912 -91733,CC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C,0,0.43432534,4695 -91736,Cc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.352506,7382 -91749,C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.43748775,4603 -91754,CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12,0,0.27743745,11093 -91760,CSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O,0,0.16324022,19384 -91765,CC(=O)Cc1nsc(Nc2ccc(F)cc2)n1,0,0.28984535,10331 -91768,N/C(=N\OC(=O)c1ccccc1)c1ccncc1,0,0.2555345,12487 -91822,Cc1ccccc1Nc1c(-c2ccccn2)nc2ccccn12,0,0.6650467,1034 -91825,CCOCCCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1,0,0.18531829,17686 -91900,Cc1ccnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1,0,0.75762206,447 -91909,C/C(=N\N=C1\NC(=O)CS1)c1cccs1,0,0.21279189,15622 -91921,Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccc1,0,0.318291,8848 -91930,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccc(C)cc2)cc1OC,0,0.54419804,2405 -91934,Cc1c(Cl)cccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.39703417,5800 -91942,O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCOCC1,0,0.100584105,23061 -91949,CCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.21371968,15549 -91956,Cc1ccnc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1,0,0.5324886,2597 -91981,Cc1ccccc1NC1=NC2(CCCC2)N=C(N)N1,0,0.26607776,11791 -91995,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Cl)cc1,0,0.2599873,12174 -91997,CC1CC(C)(C)NC(=S)N1CCC(=O)NCc1ccc(Cl)cc1,0,0.22199155,14947 -92023,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2ccco2)cc1,0,0.15229091,20194 -92058,Cc1cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)ccc1Cl,0,0.32721433,8427 -92064,COC(=O)c1cn(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)c2ccccc12,0,0.3248438,8531 -92070,Cc1ccccc1OCCn1cc(C(=S)N2CCN(C)CC2)c2ccccc21,0,0.3991392,5729 -92076,Cc1c(Cl)cccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.3167371,8931 -92087,O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(F)cc1,0,0.20455414,16230 -92113,CSc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1,0,0.26232982,12037 -92120,O=C1c2cccc3cccc(c23)C(=O)N1c1ccccn1,0,0.72238755,628 -92137,Cc1nn(C)c(N)c1-c1ccccc1,0,0.332176,8231 -92141,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.2275205,14515 -92157,CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC,1,0.39114186,6002 -92165,CCOC(=O)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,0,0.10624455,22822 -92171,C/C(Cn1nnc2ccccc21)=N/OC(=O)c1c(F)cccc1F,0,0.25796434,12308 -92179,CC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.27439404,11279 -92184,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1,0,0.22859098,14429 -92216,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCOCC1,0,0.23420462,13997 -92220,N#Cc1nnn(Cc2ccccc2)c1N,0,0.15642145,19891 -92255,O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1C=NCCC1=CCCCC1,0,0.16393131,19338 -92261,CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.32282534,8628 -92267,Cc1ccc(-c2nnnn2C2C/C(=N\NC(N)=S)C3OCC2O3)cc1,0,0.30022937,9778 -92273,COC(=O)N/N=C\c1cccc(OC(=O)c2cccs2)c1,0,0.2910532,10259 -92294,COCC(=O)N1CCN(c2nc3ccccc3o2)CC1,0,0.22455393,14735 -92298,CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1,0,0.3599439,7094 -92320,COc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1,0,0.16722524,19087 -92332,CCOc1ccc(C=Nc2cccc3ncccc23)cc1,0,0.6867895,861 -92340,CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C,0,0.56254184,2114 -92346,O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccc(Br)cc1,0,0.37691006,6459 -92362,CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C,0,0.5682224,2023 -92384,CC(C(=O)NC(C)(C)C)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.4262,4917 -92425,CCOC(=O)C1C(c2ccccc2)NC(=S)NC1(C)O,0,0.26487637,11885 -92451,CCc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1,0,0.5459852,2374 -92457,Cc1ccccc1/C=N/NC(=O)Cc1ccc(Cl)cc1,0,0.62783116,1371 -92459,CN1CCN(NC(=S)Nc2ccccc2)CC1,0,0.34359583,7759 -92465,Cc1c(/C=N/NC(=O)c2cccnc2)c2ccccc2n1Cc1ccccc1,0,0.66790015,1015 -92469,COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16497557,19256 -92475,Cc1[nH]nc2c1C(C(C)c1ccccc1)C(C#N)=C(N)O2,0,0.4796571,3580 -92487,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2)c1C#N,0,0.5787542,1886 -92490,CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)C1,0,0.15611757,19916 -92492,CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1,0,0.63541,1286 -92502,CCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(CC)cc1,0,0.12785576,21790 -92529,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3,0,0.5949192,1696 -92530,CCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.08938357,23389 -92546,CCOC(=O)N(NC(=O)C(O)(C(C)C)C(C)C)c1ccccc1,0,0.19182815,17217 -92558,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(C)=O)(C(F)(F)F)C(=O)N3)cc1,0,0.2459392,13154 -92560,CCCCC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.19447081,17001 -92564,CC(C(=O)Nc1nc2ccccc2s1)n1cc([N+](=O)[O-])cn1,0,0.451187,4227 -92577,CCn1cc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.22747065,14518 -92584,Cc1ccccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,0,0.09973582,23090 -92593,CC(=O)c1cccc(NC(=O)CO/N=C2/CCCc3nonc32)c1,0,0.14991954,20350 -92597,O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(c2ccc(F)cc2)CC1,0,0.106019914,22837 -92615,CCOc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1OC,0,0.37195832,6643 -92620,CCn1c(=O)cc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.23898374,13634 -92636,Cn1c(=O)cc(OCC(=O)NCCc2ccc(Cl)cc2)c2ccccc21,0,0.26982793,11562 -92640,COc1ccc(-n2c(CNC(=O)c3cccs3)n[nH]c2=S)cc1,0,0.21682337,15309 -92662,CCCCNC(=O)c1cc(C)nn1-c1ccccc1,0,0.16869645,18972 -92676,COc1cccc(C(=O)N2CCOCC2)c1,0,0.17504686,18500 -92688,Cc1ccc(CCNC(=O)c2cc(C)nn2-c2ccccc2)cc1,0,0.16008438,19636 -92703,Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Br)cc1F,0,0.20751053,16007 -92768,COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccco1,0,0.20653583,16086 -92790,Cc1c(Cl)cccc1NC(=S)N1CCC(N(C)CC2CCCO2)CC1,0,0.104452275,22898 -92797,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cc(C)ccc3C)oc12,0,0.44483718,4411 -92798,COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1,0,0.43956125,4546 -92811,COc1cc(C(=O)NCCC(=O)NC(C)C)cc(OC)c1OC,0,0.17089513,18807 -92834,C/C(=N/NC(=O)CNC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2,0,0.2525647,12699 -92853,COc1cc(C(=O)NCCC(=O)N2CCN(C)CC2)cc(OC)c1OC,0,0.18151848,17997 -92855,COc1ccc(-n2ccnc2SCC(=O)NCc2ccccc2)c(OC)c1,0,0.33267662,8208 -92862,Cc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1,0,0.6076001,1575 -92870,Cc1ccc(OC(C)C(=O)N/N=C/c2ccccn2)cc1,0,0.51235807,2922 -92875,Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2,0,0.52377933,2726 -92888,O=C(N/N=C/C=C\c1ccco1)c1cccs1,0,0.60196286,1636 -92889,CCOc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12,0,0.57978696,1875 -92894,CCC(C)(C)C1CCC(=NNC(=S)Nc2ccccc2)CC1,0,0.57273406,1963 -92907,C=CCOc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1OCC,0,0.17806111,18256 -92934,COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1,0,0.56424356,2090 -92949,COc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1,0,0.58712393,1791 -92951,Cc1ccc(CN2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.2187796,15174 -92955,Cc1ccc(/C=N\NC(=O)Cc2cccn2C)o1,0,0.6150692,1496 -92968,COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3,0,0.15042865,20320 -92972,COC(=O)c1sccc1NC(=S)Nc1ccc(OC)cc1,0,0.36911952,6746 -93007,Cc1ccc(N2C(=O)Nc3cc(Cl)c(Cl)cc3N2O)cc1Cl,0,0.40064114,5681 -93011,O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1F,0,0.21767555,15250 -93018,COC(=O)c1ccccc1NC(=O)NCc1c(C)nn(C)c1C,0,0.23159091,14208 -93031,COc1ccc(CCCC(=O)N/N=C/c2ccccc2OC)cc1,0,0.6604284,1070 -93035,O=C(N/N=C/c1ccc(F)cc1)c1ccccc1,0,0.5323015,2600 -93038,C/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)C(=O)NCCO,0,0.2311275,14241 -93076,COc1cccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)c1,0,0.7043994,742 -93077,O=C1CSC(c2cccnc2)N1c1ccc(Cl)cc1,0,0.26595345,11799 -93086,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1,0,0.29750702,9918 -93091,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(F)cc1,0,0.2554605,12493 -93147,CN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O,0,0.27201152,11425 -93152,COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc1OC,0,0.3340515,8141 -93164,Cc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C,0,0.572997,1960 -93186,O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1,0,0.40374103,5583 -93254,CCC1=Nc2cc(C(=O)NCC3CCCO3)ccc2Sc2ccc(Br)cc21,1,0.8073421,266 -93322,COC(=O)c1cnn(-c2ccccc2)c1N,0,0.26303372,11997 -93324,COc1cc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc(OC)c1OC,0,0.5079733,3016 -93333,CCOc1ccc(NC(=O)c2sccc2-n2cccc2)cc1,0,0.3929457,5942 -93345,COCCCNC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2,0,0.3040005,9553 -93349,COc1ccc(N2CCN(CCCNC(=S)Nc3c(C)cccc3C)CC2)cc1,0,0.4416198,4487 -93389,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCc1ccccn1,0,0.17436765,18543 -93390,COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.12548968,21924 -93394,Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1,0,0.15958379,19684 -93406,COc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCC2)CC1,0,0.11810669,22294 -93412,CCn1cc(Cl)c(C(=O)Nc2ccc(OC)c(OC)c2)n1,0,0.26302025,11999 -93450,COc1cccc(CNC(=O)CSc2cc(=O)n(C)c3ccccc23)c1,0,0.23410161,14013 -93477,Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(Cl)c1,0,0.47101682,3756 -93482,CN(C)C(CNC(=S)Nc1ccc(Cl)cc1)c1cccnc1,0,0.2654401,11843 -93492,O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1,0,0.17692225,18352 -93514,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccccc1,0,0.16684917,19116 -93536,Clc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.9094038,53 -93542,O=C1N(c2cccc(Cl)c2)C(c2cccnc2)N2CCCN12,0,0.36768273,6802 -93546,COc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1,0,0.22338948,14835 -93552,CCOc1ccc(N(CC)C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1,0,0.51457256,2880 -93578,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCc3ccc(C)cc3)n2O)cc1,0,0.526809,2678 -93597,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1OC,0,0.22679453,14584 -93600,CCCCNc1cc(F)nc(N)n1,0,0.31005722,9245 -93641,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc(OC)c1OC,0,0.4134986,5298 -93655,Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.40856773,5444 -93685,Cc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.19946972,16664 -93713,COc1cccc(CNc2cccc(C(F)(F)F)c2)c1O,0,0.41308916,5307 -93730,Cc1cccc2sc(NC(=O)CCn3cccc3)nc12,0,0.3287538,8350 -93738,Cn1c(C2=C(O)CN(c3ccccc3)C2=N)nc2ccccc21,0,0.5786217,1889 -93739,Cc1cc(C)cc(NC(=O)NN2C(C)CCCC2C)c1,0,0.23617816,13847 -93779,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)NCCC(C)C)n12,0,0.34549433,7659 -93781,BrC(=C\c1ccccc1)/C=N/n1cnnc1,0,0.646152,1186 -93826,CCOC(=O)N1CCN(c2c(NCc3ccc(F)cc3)c(=O)c2=O)CC1,1,0.23526952,13913 -93835,CCC(C)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,0,0.13239284,21517 -93850,O=C1c2cccnc2C(Nc2ccccc2Br)N1Cc1ccco1,0,0.3952762,5866 -93853,Cc1cc(F)ccc1NC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.4595755,4027 -93856,CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1,0,0.40319937,5601 -93868,CCn1c(=O)c2cc(C(=O)N(C)c3ccccc3F)sc2c2ccccc21,0,0.5910867,1753 -93890,O=C(c1cccs1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.2588875,12249 -93917,COCCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn12,1,0.40716723,5493 -93926,O=C(O)CN1CCN(Cc2ccccc2F)C1=O,0,0.10629395,22817 -93999,CCOc1ccc(N2C(=O)/C(=C\c3ccc(O)c(OC)c3)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.47388136,3690 -94007,O=C(NS(=O)(=O)Oc1ccc(F)c(Cl)c1)OC[C@@H]1CCCN2CCCCC12,0,0.20300877,16362 -94009,O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.22807363,14475 -94018,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(Cl)c1,0,0.19900057,16699 -94019,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1O,0,0.2465477,13104 -94023,CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.22133498,14998 -94025,CCOc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1,0,0.4444998,4424 -94035,O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1nccs1,0,0.21236354,15651 -94048,COc1ccc(OC)c(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)c1,0,0.385077,6189 -94073,CCn1c(C)nc([N+](=O)[O-])c1C(=O)O,0,0.23733996,13758 -94099,CCOC(=O)c1cc[nH]c1C,0,0.25805232,12302 -94109,Cc1ccnc2ccc(SC(F)(F)F)cc12,0,0.38924477,6070 -94126,Cc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.54412353,2408 -94131,Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2Cl)c(=O)[nH]c1=O,0,0.12530613,21934 -94142,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2cccc(O)c2)cc1,0,0.43621585,4637 -94151,COc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)c1,0,0.20732306,16024 -94166,CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.8089408,261 -94167,Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1,0,0.37992156,6366 -94171,Cc1ccccc1CSCCC(=O)NCCc1ccccc1,0,0.11785005,22313 -94182,CCCC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.18323371,17858 -94184,CCCCCCCCS(=O)CCC(=O)O,0,0.22364378,14812 -94187,Cc1ccc(Nc2c(-c3ccccn3)nc3ccc(C)cn23)cc1,1,0.8385026,175 -94197,Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1,0,0.33758703,8000 -94212,Cc1ccnc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1,0,0.71621406,676 -94213,Cc1ccc(C)c(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c1,0,0.93521667,35 -94223,Cc1cc(C)cc(NC(=O)CCn2cnc3cc(C)c(C)cc32)c1,0,0.45392764,4151 -94229,COc1ccc(C(=O)NC(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.24521448,13216 -94234,CC(C)Oc1ccc(C(CC(=O)O)n2cnnn2)cc1,0,0.09496897,23242 -94238,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)c(C)c1,0,0.21600728,15367 -94249,O=[N+]([O-])c1cc(O)c2ncccc2c1,0,0.8213825,225 -94250,CC(C)C(=O)NNS(=O)(=O)c1ccccc1,0,0.26667312,11754 -94253,CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1,0,0.3918562,5977 -94261,CCCCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.118572675,22273 -94263,COc1ccccc1CNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.1356157,21317 -94313,O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.19376259,17054 -94323,CCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.16463521,19290 -94339,CCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.32749426,8415 -94340,COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.39761636,5786 -94349,CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.3707337,6675 -94364,Cn1c2ccccc2c2cnn(CC(=O)Nc3cccc(F)c3)c(=O)c21,0,0.2664376,11769 -94366,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1,0,0.20018396,16594 -94368,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.19491209,16967 -94380,COc1cccc(-n2nnc(S(=O)(=O)c3ccc(C)cc3)c2N)c1,0,0.4363365,4633 -94394,COc1cc2c(cc1OC)C(C(=O)NC(C)C)C1CCCCN1C2=O,0,0.289348,10362 -94398,CCN1CCN(c2nc3ccccc3n3cnnc23)CC1,0,0.20254037,16409 -94406,O=[N+]([O-])c1cccnc1NCc1cccs1,0,0.30622515,9443 -94411,CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.20914032,15896 -94427,COc1ccc(Cn2c(CCC(=O)Nc3ccccc3OC)nc3cccnc32)cc1,0,0.55903363,2175 -94428,CCc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.18622343,17626 -94432,COCCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12,0,0.26006514,12169 -94452,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.51621234,2851 -94460,CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1,0,0.19474414,16984 -94468,CCOC(=O)C(C)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21,0,0.14986005,20353 -94493,COc1ccc(CNC(=O)C(Cc2ccccc2)n2cccc2)cc1,0,0.27387103,11301 -94497,Cc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1,0,0.15822661,19771 -94515,COc1ccc(/C(=N\Nc2ccccc2C(=O)O)c2ccccc2)cc1,0,0.29311043,10157 -94531,Cc1cccc(OS(=O)(=O)NC(=O)OCC2CCCN3CCCCC23)c1,0,0.17398487,18570 -94569,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,0,0.26135495,12092 -94579,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.27623525,11162 -94583,COc1ccc(S(=O)(=O)c2nnn(-c3cccc(Cl)c3)c2N)cc1,0,0.44092458,4503 -94607,COc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21,0,0.13884385,21107 -94615,Cc1ccccc1C(=O)c1cccn1CC(=O)NCCc1ccccc1,0,0.20710747,16039 -94632,COc1ccc(N(C)S(=O)(=O)c2c(C)noc2C)c(OC)c1,0,0.37166142,6652 -94657,Nc1ccc(C(=O)Nc2nccs2)cc1,0,0.355517,7267 -94679,CN(/N=C/c1ccco1)C1=NS(=O)(=O)c2ccccc21,0,0.38296795,6264 -94688,O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,0,0.569896,1999 -94689,Cc1cc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)c1,0,0.35697144,7201 -94744,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c(C)c1,0,0.18060611,18062 -94780,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1,0,0.09937048,23104 -94796,O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.23869903,13659 -94800,COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)o1,0,0.12145741,22143 -94809,COc1cccc(CN=c2c([N+](=O)[O-])nn(-c3ccccc3C)n2O)c1,0,0.5464111,2367 -94823,COc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cn1,0,0.18426482,17782 -94871,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(NC(C)=O)cc1,0,0.15300941,20143 -94874,Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C)CC4)ncnc32)cc1,0,0.58889925,1772 -94878,Cc1cccc(C(=O)NNc2ncnc3c2cnn3C)c1,0,0.4559382,4105 -94890,CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.11692797,22359 -94896,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2)CC1,0,0.10026131,23074 -94924,Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.35022286,7480 -94926,Fc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,0,0.20518966,16180 -94933,Fc1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)cc1,0,0.3202251,8764 -94946,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccc3)CC2)cc1,0,0.18623759,17624 -94957,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccco1)CC2,0,0.3032511,9591 -94999,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.17458825,18529 -95013,COc1ccccc1-n1ccnc1SCC(=O)NC1CCCC1,0,0.26794714,11677 -95038,CCOCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.43793228,4592 -95060,CCN(CC)C(=O)Cn1cc(SCC(=O)NC2CCCC2)c2ccccc21,0,0.15547957,19967 -95067,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC,0,0.10805789,22752 -95069,CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C,0,0.20956272,15859 -95074,COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)C)CC2,0,0.34607586,7638 -95075,CCN(CC)C(=O)Cn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.2109807,15752 -95077,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)(C)C)c1C,0,0.14880829,20424 -95078,COc1ccc(CCNC(=O)CSc2ccc(-c3cccs3)nn2)cc1,0,0.12264606,22068 -95082,CC(C)CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C,0,0.07256373,23747 -95088,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.16790934,19036 -95107,CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1,0,0.3225522,8639 -95123,CCC(Sc1nc2ccccc2o1)C(=O)O,0,0.29437816,10082 -95149,CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2,0,0.21245167,15644 -95153,O=C(O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccccc2)cc1,0,0.16746615,19068 -95156,Cc1cccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1,0,0.448973,4290 -95157,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.11374287,22509 -95164,CCC1CCCCN1CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C,0,0.37048563,6695 -95166,COc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2cccc(OC)c2)cc1,0,0.25165534,12755 -95185,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OC,0,0.29433095,10087 -95202,COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)c1,0,0.23531106,13907 -95224,COc1ccc(CCNC(=O)CC(c2ccccc2)c2cccc(C)c2O)cc1OC,0,0.36280245,6997 -95227,O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(F)cc1,0,0.100850835,23046 -95229,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4c(C)cccc4Cl)o3)C2SC1,0,0.21181148,15689 -95234,CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1C,0,0.22807136,14478 -95238,CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.28245237,10800 -95241,COc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)cc1,0,0.21450365,15476 -95244,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N(CC)CC)cc2)CC1,0,0.25201035,12729 -95254,CCOC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.2262824,14619 -95282,NC(=O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2,0,0.6552424,1109 -95290,CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3Cl)C(=N)N21,0,0.39783934,5777 -95298,COCCCN(C(=S)Nc1cc(Cl)cc(Cl)c1)C(C)c1ccccn1,0,0.36232394,7017 -95307,Cc1cccc(OC(=O)c2cncc(Br)c2)c1,0,0.32737935,8420 -95325,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccco1,0,0.41727218,5198 -95346,Cc1ccc(C(=O)Nc2cccnc2)cc1[N+](=O)[O-],0,0.32329398,8601 -95360,O=C(Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.25472167,12549 -95362,Nc1nn(-c2ccccc2)nc1C(=O)OCc1cccc(F)c1,0,0.34597653,7639 -95387,CCc1cccc(C)c1NC(=S)N(CCOC)C(C)c1ccco1,0,0.24704245,13067 -95388,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1ccco1,0,0.24337755,13342 -95405,Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccccn1,0,0.54405296,2411 -95425,COc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1,0,0.24553008,13183 -95437,O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1Cl,0,0.3781289,6426 -95447,CSc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1,0,0.358905,7130 -95455,CCN(c1ccccc1)c1nc(C#N)nc(N(CC)c2ccccc2)n1,0,0.30462334,9524 -95491,Cc1ccc(OCCn2cc(C(=O)O)c3ccccc32)cc1,0,0.21428075,15496 -95492,O=C(O)c1cn(CCOc2ccccc2Cl)c2ccccc12,0,0.24066241,13519 -95546,COc1cccc(C(=O)NC(=O)Nc2cc(C)[nH]n2)c1,0,0.2127696,15625 -95567,Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1,0,0.35761482,7175 -95597,CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1,0,0.09783684,23149 -95603,Cn1c(=NC(=O)COc2ccccc2)sc2cc(F)cc(F)c21,0,0.44271943,4461 -95614,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.265993,11796 -95623,CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1,0,0.39958128,5716 -95627,CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.40780059,5475 -95633,CCc1sc(NC(=O)CCC(=O)O)nc1-c1cc2ccccc2oc1=O,0,0.29427597,10092 -95635,CCOc1ccc(NC(=S)N(CCOC)C(C)c2cccnc2)cc1,0,0.29280168,10171 -95641,CCOC(=O)C(CC)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.2079589,15971 -95645,CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)c2cccnc12,0,0.6149247,1501 -95646,CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(F)cc1,0,0.18778285,17510 -95658,O=c1cc(N2CCCCCC2)[nH]c(=O)n1-c1ccccc1Cl,0,0.2843869,10671 -95663,C=CCn1c(=NC(=O)c2cccs2)sc2cccc(OC)c21,0,0.55262315,2275 -95676,COc1ccccc1NC(=S)N(Cc1ccc(Cl)cc1)CC1CCC(C(=O)O)CC1,0,0.23704095,13781 -95680,COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1,0,0.21102278,15748 -95682,COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.51312137,2909 -95702,O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccnc1Cl,0,0.6447763,1198 -95704,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1,0,0.37056,6688 -95710,CCC(C(=O)OCn1nnc2ccccc2c1=O)c1ccccc1,0,0.22994669,14320 -95713,CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.21049221,15787 -95723,Cc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.42397344,4985 -95730,CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1,0,0.5456899,2381 -95764,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(F)cc2)cc1,0,0.23744626,13749 -95781,Cc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.41743284,5190 -95795,Cc1ccc2cc(CCNC(=O)c3cc4ccccc4o3)c(=O)[nH]c2c1C,0,0.5105027,2963 -95801,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.33214745,8233 -95810,Cn1c(=NC(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21,0,0.6035481,1617 -95835,CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCOCC1,0,0.10073307,23055 -95840,O=C(Cc1ccccc1)Nc1cccc(C(=O)O)c1O,0,0.13876979,21112 -95864,COC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1,0,0.10684967,22798 -95873,Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,0.24400702,13299 -95879,Cc1ccc(C(=O)NCCn2ccc3ccccc32)cc1[N+](=O)[O-],0,0.3914156,5991 -95886,COc1ccc(C(NC(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)C)cc2)cc1,0,0.42214674,5055 -95908,COc1ccc(C(=O)NCCn2cc(SCC(N)=O)c3ccccc32)cc1,0,0.1757575,18460 -95918,Cn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O,0,0.23723632,13765 -95922,Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.16593969,19190 -95954,O=C(O)CCCn1cc(NC(=O)c2cccc(F)c2)cn1,0,0.13122965,21585 -95969,O=C(O)CC(NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.082626544,23544 -95971,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccc(C)cc2)cc1OC,0,0.3422108,7815 -96007,Cc1cccc(C)c1NC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.082580455,23547 -96010,CN(C)c1ccnc(C(=O)O)c1,0,0.096148364,23210 -96016,O=C(CSc1ccc(-c2ccncc2)nn1)c1ccc(Cl)cc1,0,0.20967059,15844 -96022,COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.12265321,22067 -96036,CC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O,0,0.17371386,18596 -96045,COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC,0,0.12649512,21866 -96073,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(OC)c1,0,0.14353856,20806 -96074,COc1cccc(OC)c1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.4577135,4070 -96101,CCN1CCc2c(OCC(=O)N3CCC(C)CC3)cccc2C1=O,0,0.09105731,23345 -96124,O=C(NCCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12)c1ccccc1,0,0.30128875,9711 -96125,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1,0,0.2063994,16101 -96134,CCC1CCCCN1C(=O)COc1cccc2c1CCN(C)C2=O,0,0.12448169,21970 -96188,CC(=O)Nc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.25947607,12202 -96190,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.13337258,21451 -96202,O=C(O)c1cc(Br)ccn1,0,0.16927879,18927 -96221,Fc1cccc(Cl)c1CSc1ccc(-c2cccnc2)nn1,0,0.12032327,22202 -96238,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,0,0.18005526,18106 -96271,COc1ccc(-c2csc(Nc3ccccc3)n2)cc1,0,0.5346668,2559 -96291,Cc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.17189865,18738 -96296,COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12,0,0.13874085,21114 -96301,O=C1CCCN1CN(C(=O)c1ccccc1)c1ccccc1,0,0.18606685,17633 -96304,O=C(NNc1nc2c(F)cccc2s1)C1=COCCO1,0,0.55366147,2265 -96306,Fc1ccc2nc(Nc3ccccc3)sc2c1,0,0.55146295,2290 -96307,Cc1ccc(C)c(CSc2nnc(C)c(=O)[nH]2)c1,0,0.12798937,21787 -96322,CCOC(=O)N1CCN=C1SCc1ccc(Cl)c(Cl)c1,0,0.27645713,11146 -96333,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3ccncc3)c3ccco3)CC2)cc1,0,0.16518983,19249 -96375,CNC(=S)NC12CC3CC(CC(C3)C1)C2,0,0.43813455,4584 -96393,COc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OC)c1OC,0,0.7248669,619 -96394,Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCO2)cc1C,0,0.43103942,4800 -96410,CC(C)(C)NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.096717544,23189 -96423,COC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.076992854,23667 -96433,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1c(F)cccc1F,0,0.39089543,6011 -96436,Cc1ccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)cc1C,0,0.2741161,11292 -96445,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1OC,0,0.11919441,22240 -96457,CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1,0,0.13087383,21606 -96461,CC(C)OP(=O)(OC(C)C)C(C)NC(=O)Cc1ccccc1,0,0.1999744,16613 -96467,CCSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,0,0.40759665,5482 -96515,CCSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,0,0.21505634,15435 -96520,CCCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.34806326,7563 -96521,COc1cc(/C=N/N(C)C)ccc1OC(=O)c1ccco1,0,0.3623965,7015 -96525,CCOC(=O)CSc1nc(-c2ccccc2)ns1,0,0.13889825,21103 -96554,COc1ccc(-c2ccc(SCC(=O)Nc3nccs3)nn2)cc1OC,0,0.20709354,16045 -96568,CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C,0,0.17839973,18225 -96579,CCOC(=O)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.14168282,20922 -96589,COc1ccc(N2CCN(C(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1,0,0.42935583,4835 -96611,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1,0,0.112389185,22566 -96620,CNc1nc2c(C)cccn2c(=O)c1C=Nc1ccc(OC)cc1,0,0.5432683,2427 -96636,COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1,0,0.18200576,17955 -96658,COc1ccccc1CNC(=O)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.1256002,21919 -96668,CC(C)C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.13089027,21601 -96682,O=C(Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1)c1ccco1,0,0.39353067,5914 -96694,COc1ccccc1-c1ccc(SCc2ccccc2F)nn1,0,0.13193934,21542 -96724,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1,0,0.22701904,14568 -96731,COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.5610706,2138 -96738,S=c1[nH]c2ccccc2[nH]1,0,0.29052186,10294 -96747,Cc1ccccc1C(=O)Nc1nnc(-c2ccncc2)o1,0,0.30081114,9740 -96764,Cn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1,0,0.4720955,3740 -96765,CCSc1nnc(CSc2ncccn2)n1C,0,0.14420666,20754 -96769,C=CCNC(=O)c1cc2cccc(OC)c2oc1=O,0,0.31363383,9089 -96783,O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.14323664,20827 -96795,O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccccc1,0,0.22181742,14963 -96800,COc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1,0,0.4917762,3312 -96804,CCOc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.18091732,18044 -96817,Cc1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1,0,0.5408336,2463 -96845,O=C(Cc1cccs1)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1,0,0.20780024,15986 -96850,CCOC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)ns1,0,0.11319688,22531 -96855,Cc1ccccc1CSc1ccc2nnc(-c3ccccn3)n2n1,0,0.1745888,18528 -96879,Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1,0,0.52072763,2766 -96895,Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2C)o1,0,0.43705988,4614 -96900,COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.25120166,12781 -96908,CC(=O)Nc1ccc2sccc2c1,0,0.3204605,8751 -96910,COc1cc([N+](=O)[O-])cc2sc(NC(=O)C3CC3)nc12,0,0.47072873,3763 -96912,NC(=S)N/N=C/c1ccc(-c2ccccc2)o1,0,0.7352001,562 -96920,CCOc1ccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)cc1,0,0.2546228,12557 -96928,CCN(CC)CCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1,0,0.31094834,9209 -96933,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,0,0.46927705,3797 -96945,O=C(c1cccs1)N1CCN=C1SCc1ccc(F)cc1,0,0.12896466,21741 -96959,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2cccs2)c1,0,0.21003567,15822 -96960,O=C(Nc1ccccc1)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.36513358,6909 -96966,O=C(NCc1cccs1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.11117343,22609 -96970,CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1,0,0.15866904,19746 -96979,COCc1cc(C)nc2oc(C(=O)c3ccccc3)c(N)c12,0,0.65291023,1133 -96992,O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccccn1,0,0.2559333,12456 -97006,CC(C)c1ccc2nc(N)sc2c1,0,0.3437061,7751 -97007,Cc1cc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)no1,0,0.19167362,17225 -97018,O=C(Cc1ccc(F)cc1)OCn1nnc2ccccc2c1=O,0,0.23889482,13642 -97026,O=C(c1cnc2sccn2c1=O)N1CCN(c2ccccc2Cl)CC1,0,0.25592557,12457 -97027,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1C,0,0.34092572,7877 -97030,COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.13400196,21418 -97050,COc1cccc(C(=O)NCc2ccc3[nH]c(C)cc3c2)c1,0,0.41526458,5254 -97054,COc1ccccc1CCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.166597,19138 -97056,O=S(=O)(NCc1cn2ccccc2n1)c1ccccc1F,0,0.25097492,12796 -97057,O=C(NNc1nc2c(F)cccc2s1)c1ccccc1,0,0.60628057,1592 -97090,CC(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1,0,0.5487249,2334 -97099,COCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1,0,0.47785795,3621 -97101,CCC(=O)NNc1nc2c(F)cc(F)cc2s1,0,0.28902885,10385 -97110,Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.080882065,23584 -97124,Cc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,0,0.095763385,23223 -97129,CC(=O)c1sc(NC(=O)c2cccc(C)c2)nc1C,0,0.3908172,6017 -97133,Cc1cccc(S(=O)(=O)NCCc2cn3ccccc3n2)c1,0,0.2638569,11939 -97149,Cc1cc2cc(CNC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2n1C,0,0.384513,6210 -97150,COc1cccc(NC(=S)NCc2ccc3c(c2)cc(C)n3C)c1,0,0.50844026,2998 -97153,Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1,1,0.22661135,14599 -97169,O=C1NC(=O)c2cc(Br)cc3cccc1c23,0,0.76400065,419 -97172,CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-],0,0.467763,3836 -97207,NN/C(=C\[N+](=O)[O-])Nc1ccccc1,0,0.5759331,1918 -97219,COc1ccc(N/C(=C/[N+](=O)[O-])SC)cc1,0,0.39065295,6020 -97239,CNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12,0,0.46873218,3813 -97261,CSc1cc(-c2ccccc2)n(C)c(=O)c1C#N,0,0.6200021,1444 -97267,c1ccc(-c2ncc(-c3ccn[nH]3)s2)cc1,0,0.39186987,5976 -97269,COc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1,0,0.3562247,7233 -97325,Nc1c([N+](=O)[O-])c(=O)sc2ccccc12,0,0.5711734,1983 -97328,COc1cccc(OCCSc2nc3ccccc3c(=O)[nH]2)c1,0,0.31731653,8904 -97354,CC(=O)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.14769241,20510 -97358,CCC(=O)NNC(=O)CCC(=O)Nc1ccc(C)cc1C,0,0.13728818,21205 -97374,C=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1,0,0.16872756,18970 -97382,COc1cc(CSC)nc(-c2ccccc2)n1,0,0.17503376,18501 -97398,CCOC(=O)CN=C/C(C(=O)Nc1nccs1)=C(/C)O,0,0.3011439,9723 -97432,CC(=O)c1c(C(=O)O)[nH]c(C(=O)O)c1C,0,0.12953934,21695 -97433,NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.129277,21714 -97464,Cc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0,0.31255084,9133 -97472,Cc1cccc(-c2c(O)cc(=O)[nH]c2Cl)c1,0,0.48332426,3504 -97478,Cc1cc2c(ncn2C(C)C)c(NS(=O)(=O)c2ccc(F)cc2)c1C,0,0.4452215,4400 -97484,O=C(O)C1CCN(c2ccc(Cl)nn2)CC1,0,0.19330198,17096 -97503,O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,0,0.20267949,16389 -97512,Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.34221092,7814 -97516,O=C(NCc1cccnc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.2230333,14866 -97522,COCCNC(=O)C(c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.14714706,20557 -97543,O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.59250855,1732 -97546,Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1,0,0.29294702,10162 -97550,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCCO2,0,0.30466962,9523 -97555,NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl,0,0.1384808,21134 -97564,O=C(N/N=C/c1cccs1)C(=O)Nc1cccc(Cl)c1,0,0.37322053,6592 -97565,N/C(=N\N=C\c1cccs1)SC1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O,0,0.16575879,19204 -97581,Cn1nnnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.18446437,17765 -97582,CCCNC(=S)N1CCCC(c2nc3ccccc3[nH]2)C1,0,0.23190178,14186 -97584,O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.37221164,6633 -97616,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccco1,0,0.19874616,16719 -97626,CCOC(=O)n1c(=O)n(C)c2ccc(Cl)cc21,0,0.25628886,12437 -97662,OCC(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1,0,0.1916438,17227 -97667,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.20234443,16428 -97668,O=C(O)Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1,0,0.46153352,3983 -97678,O=c1ccc(-c2nc3cc(Cl)ccc3n2Cc2ccccc2)c[nH]1,0,0.57706803,1907 -97706,CCCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21,0,0.16595273,19189 -97711,CNc1nc(-c2ccccc2)nc(-c2ccc(OC)cc2)c1C#N,0,0.6379152,1271 -97724,O=C(Nc1ccccc1Cl)OCc1cncs1,0,0.22782135,14493 -97725,COc1cccc2c1OCC(C(=O)NC(C)C)=C2,0,0.29819292,9877 -97733,CCOC(=O)c1cnc2c(cnn2C)c1OC(CCN)C(F)(F)F,0,0.26675707,11751 -97745,C=CCNC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-],0,0.32155916,8694 -97754,O=C(Nc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccco1,0,0.0940481,23267 -97764,CNC(=O)c1c(Cl)cnn1-c1ccc(F)cc1,0,0.2958419,10007 -97777,Cc1ccc(C(C#N)c2ccc(Cl)nn2)cc1,0,0.28955048,10349 -97787,Cc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.35753518,7182 -97794,COc1ccc(Nc2nccc(N(C)C)c2C#N)cc1,0,0.58174473,1854 -97812,CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1,0,0.65098363,1155 -97820,CC(=O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.19790916,16770 -97840,NC(=S)Nc1ccc2c(c1)OCO2,0,0.27420437,11284 -97847,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.25336137,12645 -97878,CCCCNC(=O)Nc1nc(SCC(=O)OCC)n[nH]1,0,0.24661009,13099 -97881,CN(C)/C=C(\C#N)C(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccco1,0,0.22936572,14358 -97899,Cc1cn(C)c(=O)n(C)c1=O,0,0.0826555,23543 -97900,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1,0,0.42613152,4921 -97909,Cc1cccc(Nc2nccc(N(C)C)c2C#N)c1,0,0.5165934,2841 -97915,O=C(O)CCSc1ccccn1,0,0.17959146,18141 -97924,Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1,0,0.56335765,2104 -97928,O=Cc1ccccc1-n1cncn1,0,0.34457076,7703 -97948,O=C(Nc1cccc(Cl)c1)Nc1ccccc1-n1ccnc1,0,0.34409246,7723 -97959,CC1CCN(Cc2ccc(-c3nnn(CC(=O)Nc4ccccc4Cl)n3)cc2)CC1,0,0.1664614,19150 -97976,COc1ccc(S(=O)CC(=O)Nc2ccccc2Cl)cc1,0,0.2657285,11818 -97992,Brc1cccc(-c2cnco2)c1,0,0.23099138,14250 -97996,CC(=O)c1c(O)c2ccccc2n(C)c1=O,0,0.3003183,9774 -98007,Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.35299504,7364 -98012,CCCn1c(-c2ccc[nH]c2=O)nc2ccccc21,0,0.33986425,7916 -98015,O=C(O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.29117635,10253 -98042,CC1=NNC(=O)C1CC(=O)N/N=C/C(C)=C/c1ccccc1,0,0.58962864,1764 -98045,NC(=O)NOCc1ccccc1F,0,0.2400049,13558 -98053,C=CCSc1nc2ccsc2c(=O)n1-c1ccccc1,0,0.36927786,6736 -98056,COc1ccc(-c2nc3ncccn3c2Br)cc1,0,0.4968171,3223 -98072,CN(C)c1ccc(N2CC(C)(C)C2=O)cc1,0,0.16941911,18916 -98102,Nc1ncn(CC(=O)c2ccccc2)n1,0,0.24414666,13287 -98103,NC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1,0,0.4034923,5589 -98133,S=c1[nH]c2ccccc2o1,0,0.24855271,12967 -98136,CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(F)cc1,0,0.29293257,10164 -98159,CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O,0,0.34143087,7853 -98176,Cn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S,0,0.2424891,13398 -98236,Cc1cccc(C)c1NC(=O)CNC(=O)c1c(C)nn(C)c1Cl,0,0.22440886,14745 -98243,COC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C,0,0.25134966,12775 -98262,COc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1,0,0.39551646,5852 -98268,COc1cccc2c1OCC(C(=O)OCc1cccnc1)=C2,0,0.29898024,9841 -98302,COC(=O)c1cccc([N+](=O)[O-])c1CS(=O)(=O)c1ccc(C)cc1,0,0.38537213,6180 -98320,Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F,0,0.50808805,3011 -98354,COC(=O)c1ccc2nc(-c3cccc(N)c3)cn2c1,0,0.45425949,4143 -98393,O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1,0,0.43253064,4744 -98404,CNC(=S)NNC(=O)c1cccn(Cc2ccccc2)c1=O,0,0.2555843,12485 -98421,CCN(CC)c1nc(-c2ccccn2)nc(-c2ccccc2)c1C#N,0,0.70356387,747 -98428,C=CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.41083178,5375 -98430,COc1cnc(-c2ccccn2)nc1NC(C)C,1,0.5718313,1974 -98448,Cc1cccc(Cc2ccc(Cl)nn2)c1,0,0.22705577,14561 -98449,CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.3522839,7389 -98476,COCCOc1cc(NC(=O)CS(=O)(=O)CC(=O)N(C)C)c(Cl)cc1Cl,0,0.26712465,11724 -98477,CNC(=O)CS(=O)(=O)CC(=O)Nc1cc(OC(C)C)c(Cl)cc1Cl,0,0.21269675,15631 -98500,COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1F,0,0.54759616,2341 -98514,CSc1nc2ccsc2c(=O)n1-c1ccccc1,0,0.51380247,2893 -98522,COC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.18217851,17942 -98527,CC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O,0,0.31322062,9103 -98540,C#CC1(NC(=O)NCCCC)CCCCC1,0,0.31720352,8914 -98546,O=c1c2ccccc2nnn1CCO,0,0.09625166,23209 -98549,CN(C)/C=C/C(=O)c1ccc(Cl)cc1Cl,0,0.4183791,5164 -98559,CO/N=C/Cc1c([N+](=O)[O-])c(C)nn1C,0,0.4990054,3180 -98561,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,0,0.3536788,7340 -98577,Cc1ccc(-n2c(Cc3noc4ccccc34)n[nH]c2=S)cc1,0,0.29069784,10282 -98647,CC(C)Nc1nc2ccccc2c(=O)[nH]1,0,0.27299404,11360 -98651,Cc1cccc(C(=O)OCc2cncs2)c1,0,0.2204739,15061 -98668,CCC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.204366,16245 -98669,COC(=O)c1cc(C(=O)CC(C)C)c[nH]1,0,0.22346938,14828 -98672,COC(=O)Cc1c(O)ccn(CCc2ccc(OC)c(OC)c2)c1=O,0,0.29498973,10050 -98685,CC(=O)c1cnc(Nc2cccc(Cl)c2Cl)s1,0,0.42575306,4935 -98715,Nc1cc2c(cc1O)CCCC2,0,0.3373006,8014 -98730,COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)c1,0,0.25250578,12702 -98742,COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2cccc(C)c2)cc1OC,0,0.5526132,2276 -98752,CNC(=O)c1oc(-c2ccccc2)nc1C,0,0.1689641,18955 -98781,COc1ccc(-c2nc3ccccc3n2OCC(=O)O)cc1,0,0.27516806,11240 -98791,Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,0,0.6142668,1508 -98854,Cc1ccccc1NC(=O)Cn1nnc2ccccc21,0,0.19924258,16685 -98859,COc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CNC2=O,0,0.4442499,4434 -98861,Cc1cc(=O)n(-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.35449356,7312 -98873,Cc1ccc(Sc2ccc(C(=O)N(C)C)cc2[N+](=O)[O-])cc1,0,0.5665521,2050 -98880,Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,0,0.20965084,15848 -98912,COC(=O)c1ccc(N)nc1,0,0.24582301,13162 -98927,CC(=O)C1=C(C)NC(=O)CC1c1ccc(F)cc1,0,0.26964718,11570 -98948,CN1CC(C(=O)c2ccc(F)cc2)C(c2c(F)cccc2Cl)C1,0,0.3047747,9519 -98951,CCOC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.08426339,23508 -98956,Cc1cccnc1NC(N)=S,0,0.30823737,9342 -98962,C=CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1,0,0.31244355,9140 -98963,C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O,0,0.71751076,668 -98976,Cc1cccn2cc(-c3ccc(Cl)cc3)nc12,0,0.55912447,2173 -98978,CC(C)(C)c1ccc(-c2cnco2)cc1,0,0.2548826,12532 -98982,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1c(F)cccc1F,0,0.4614856,3985 -98994,COc1cccc(CNc2ccc([N+](=O)[O-])c(NCC(=O)O)n2)c1,0,0.22816834,14469 -98998,O=C1OC(c2ccc(Cl)cc2)=N/C1=C\N1CC2CC(C1)c1cccc(=O)n1C2,0,0.428503,4860 -99028,COC(=O)C(C(=O)OC)c1ccc(N)cc1,0,0.2842021,10684 -99033,O=C(NCc1ccccc1Cl)c1ccc[nH]1,0,0.15936261,19697 -99041,CC1CN(Cc2nc3ccccc3c(=O)[nH]2)CC(C)O1,0,0.27257553,11390 -99102,C=CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S,0,0.55660003,2222 -99109,CC1(C)CNc2cc([N+](=O)[O-])ccc2S1,0,0.36411703,6940 -99147,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3F)C1(O)CCC2C1=CC(=O)OC1,0,0.7297405,591 -99154,CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(Cl)c2)cc1,0,0.35123098,7440 -99157,COc1ccc(NC(=O)c2cccc(OS(=O)(=O)N(C)C)c2)cc1,0,0.3654459,6893 -99163,O=C(O)CSC(C(=O)Nc1ccc(Br)cc1)c1ccccc1,0,0.1081267,22748 -99184,O=C(O)COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21,0,0.41725847,5199 -99189,O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21,0,0.25261107,12696 -99197,C=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S,0,0.46603876,3871 -99208,Clc1cccc(-c2nnc3n2CCCCC3)c1,0,0.11899406,22251 -99213,CSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C,0,0.23347396,14067 -99229,CCCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.48666525,3432 -99233,COc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1,0,0.6009981,1646 -99245,COc1ccc(NC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1,0,0.55216676,2281 -99254,FC(F)(F)c1cc(Cl)c2nnc(C(F)(F)Cl)n2c1,0,0.2750001,11248 -99255,CC(=O)c1cnc(-c2ccccc2Cl)s1,0,0.36946,6729 -99257,Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C,0,0.4398511,4538 -99259,COc1ccc(Cn2cnc3c(N)c(C)c(C)cc32)cc1,0,0.6417156,1231 -99289,CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(CC)cc23)CC1,0,0.23083232,14258 -99296,CCc1ccc(OCc2cnc(Cl)s2)cc1,0,0.32667944,8448 -99302,CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1,0,0.2978416,9895 -99318,CCn1c(C)c(C(C)=O)cc(C#N)c1=O,0,0.16580167,19200 -99323,Cc1noc(NC(=O)c2ccccc2C(F)(F)F)c1C#N,0,0.45068794,4242 -99339,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1,0,0.14607397,20620 -99345,CCOC(=O)C(NC(C)=O)C(=O)Nc1c(C)cccc1C,0,0.1820222,17952 -99377,O=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1,0,0.43667027,4622 -99393,Cc1nc2ccccc2c(=O)n1-c1cc(F)ccc1F,0,0.42181525,5068 -99405,COC(=O)c1cc(Sc2cccc(Cl)c2Cl)ccn1,0,0.45813984,4055 -99409,CCOC(=O)c1cnc(SC)nc1NCCOC,0,0.25246766,12704 -99412,O=C1c2ccccc2C(=O)N1OCc1c(F)cccc1Cl,0,0.32174242,8686 -99458,CCSc1nnc(-c2ccccc2SC)o1,0,0.18626973,17619 -99467,Cc1ccc(Cn2ncn(-c3ccccc3)c2=O)cc1,0,0.3532823,7356 -99471,CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1Cl,1,0.54965997,2313 -99477,COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1,0,0.40138763,5663 -99478,Cn1[nH]c(-c2ccccc2)c(/C=N/O)c1=O,0,0.5272667,2674 -99484,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1,0,0.22342691,14832 -99494,Cc1ccc(N=N/C(=C\O)C(=O)c2ccc(Cl)cc2)cc1,0,0.6360119,1281 -99497,O=C(/C(=C/O)N=Nc1ccccc1Cl)c1ccccc1,0,0.66583323,1029 -99524,O=c1c2cc(Cl)ccc2nc(-c2ccccc2Cl)n1O,0,0.484628,3474 -99529,CCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2,0,0.22388339,14797 -99547,O=c1oc(Nc2cccc(Cl)c2)nc2ccccc12,0,0.6608037,1068 -99572,COC(=O)c1cc(C#N)c(N2CCOCC2)nc1C,0,0.27971742,10975 -99584,CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.11786515,22312 -99591,O=C(C1CCCN1S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.14164878,20924 -99609,O=C(O)c1ccccc1C(=O)c1ccc(Br)s1,0,0.13299468,21477 -99624,CCOC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1,0,0.19911863,16690 -99651,Cc1cc2[nH]ncc2cc1NC(N)=S,0,0.31957164,8794 -99684,O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(F)cc1,0,0.44432834,4429 -99703,CCOC(=O)NC(=O)/C(N=Nc1cccc(C(F)(F)F)c1)=C(\C)O,0,0.33788836,7985 -99746,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.23446625,13979 -99768,CO/N=C(/C)CCS(=O)(=O)c1ccccc1,0,0.4776079,3625 -99786,Nc1nc(SCCC(F)=C(F)F)n[nH]1,0,0.17097543,18802 -99787,CCOC(=O)NC(=O)/C(C#N)=C\Nc1sccc1C(=O)OC,0,0.20851146,15939 -99810,CN(C)/C=C/C(=O)c1ccc(Oc2ncccn2)cc1,0,0.36495566,6915 -99811,COCCNC(=S)Nc1cc(OC)c(OC)cc1C#N,0,0.32100424,8725 -99812,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1,0,0.26505712,11869 -99829,Clc1ccc(C2NCCc3sccc32)cc1,0,0.37989524,6369 -99832,CC(C)C(=O)Nc1ccc(N2CCN(C)CC2)c(F)c1,0,0.25354832,12638 -99836,COc1nc(-c2ccc(Cl)cc2)nnc1C,0,0.26626438,11779 -99858,Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C,0,0.18492979,17714 -99877,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)cc1,0,0.13133873,21577 -99930,O=c1ccnc(SCCC(F)=C(F)F)[nH]1,0,0.09961859,23095 -99931,O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.2808007,10905 -99935,Cc1cccc(N=N/C(=C\O)C(=O)c2cccs2)c1,0,0.60412216,1613 -99953,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(F)cc1F,0,0.27552265,11217 -99988,CN(N)c1nc(C(F)(F)F)nc2ccccc12,0,0.42553458,4944 -99989,Cc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,0,0.37001237,6713 -100004,COc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,0,0.35388735,7334 -100029,O=C(O)CSCC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.039419148,23968 -100032,N#CC(c1ccccc1)c1ccc(=O)[nH]n1,0,0.23513559,13924 -100036,COC(=O)c1ccc(-n2cnc3ccccc32)nc1,0,0.29087928,10270 -100049,COC(=O)c1nc(N)sc1C,0,0.17189987,18737 -100055,Clc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)c(Cl)c1,0,0.5120096,2932 -100057,COc1ccnc(-n2cccc2C=O)c1C#N,0,0.5677868,2030 -100058,CS(=O)(=O)c1ccccc1-c1nc(-c2cccc(Cl)c2)no1,0,0.4003706,5690 -100110,CN(C)/C=N/C(=S)Nc1ccccc1,0,0.5016012,3120 -100138,CC(Oc1cccc(F)c1)c1ccnc2nc(/N=C/N(C)C)nn12,0,0.30418384,9544 -100144,COc1cccc2cc(C(=O)NNC(=O)c3ccc(Br)cc3)c(=O)oc12,0,0.5541143,2252 -100158,Cc1nc(-c2ccccc2)sc1C(=O)/C=C/N(C)C,0,0.48695582,3422 -100165,CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1,0,0.12637681,21872 -100177,FC(F)(F)c1cccc(-c2ccn3ncnc3n2)c1,0,0.33572453,8068 -100181,CSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1,0,0.44432354,4431 -100184,CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)c1,0,0.20361249,16307 -100209,N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1,0,0.3992605,5725 -100214,Cc1ccc(Sc2ncnc3onc(C)c23)c(C)c1,0,0.509543,2978 -100226,CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.38137296,6324 -100238,Cc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1,0,0.21086426,15765 -100245,COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1,0,0.49930996,3174 -100263,COC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O,0,0.23924044,13612 -100281,O=C(NNS(=O)(=O)c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08369364,23524 -100285,Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21,0,0.41513485,5258 -100301,COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)c(OC)c1,0,0.5047621,3060 -100320,CC(=O)N(C)c1cccc([N+](=O)[O-])c1,0,0.22828928,14456 -100342,COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1,0,0.4153997,5252 -100345,O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1,0,0.6514536,1150 -100358,CCOC(=O)C1(C)Oc2ccc(S(=O)(=O)CC)cc2NC1=O,0,0.21264967,15633 -100369,Cc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1,0,0.18431674,17776 -100379,C/C(=N\Nc1cccc2cccnc12)c1ccccc1O,0,0.71997595,652 -100386,Cc1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)cc1C,0,0.41619927,5229 -100419,CCn1cc(S(=O)(=O)c2ccc(C)cc2)[nH]c1=O,0,0.44643378,4363 -100454,Cn1nc(-c2ccccc2)c(/C=N/O)c1Cl,0,0.58321464,1840 -100464,COc1ccc(-c2ccc(C(=O)O)c(=O)[nH]2)cc1,0,0.18567696,17659 -100480,COc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1cccs1,0,0.4781804,3612 -100482,O=[N+]([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1,0,0.53832465,2503 -100491,COCCCN1CN=C(Nc2nc3ccccc3o2)NC1,0,0.22548504,14673 -100507,CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S,0,0.36657566,6845 -100514,COc1ccc(Nc2nc(NN)nc(C)c2[N+](=O)[O-])cc1,0,0.4617138,3980 -100520,COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1,0,0.31885514,8823 -100521,COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1O,0,0.48166835,3544 -100538,COc1ccc(C(=O)NNC(=O)c2cc3cccc(OC)c3oc2=O)cc1,0,0.5541143,2253 -100547,OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.2911395,10254 -100553,O=C(COc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1,0,0.49316242,3286 -100570,Nc1nonc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1,0,0.5423099,2444 -100574,CC(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.23781013,13729 -100577,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.48203442,3539 -100593,O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1,0,0.20561881,16150 -100601,O=C(CN1CCSCC1)N/N=C/c1cccc(Cl)c1,0,0.3446277,7699 -100603,COc1ccc(-c2nc(=S)[nH][nH]2)cc1OC,0,0.4282352,4866 -100614,CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C(/C#N)C(=O)NCCOC)o2)cc1,0,0.38336328,6247 -100637,Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2c(F)cccc2F)CC1,0,0.24982345,12876 -100648,CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)CC(=O)N2,0,0.38904202,6075 -100660,COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.28910732,10381 -100665,Cc1ccc(-n2ccc(-c3nn(-c4ccccc4)ccc3=O)n2)cc1,0,0.6385167,1266 -100672,COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0,0.2691717,11594 -100721,Cc1nonc1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.8877219,77 -100733,C=CCn1cc(C(C)=O)c(=O)[nH]c1=O,0,0.19479467,16979 -100736,C=CCSc1ncc(CO)n1Cc1ccccc1,0,0.2573621,12356 -100751,COCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1,0,0.2336257,14050 -100763,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1,0,0.24857359,12965 -100789,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.36397147,6950 -100800,CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.408456,5448 -100808,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1,0,0.1961945,16879 -100841,COc1cc(OC)nc(Oc2cc(/C=N/O)ccc2OC)n1,1,0.7653158,415 -100873,Cc1nc2nc[nH]n2c(=O)c1CCOC(=O)c1c(F)cccc1F,0,0.3583579,7151 -100880,N#CCSc1nccc(/C=C/c2ccccc2)n1,0,0.5248731,2706 -100892,C=CCNc1nc(C(=O)OCC)nc2ccccc12,0,0.40316835,5603 -100893,CC(=O)Nc1cccc(CNCc2cccc(NC(C)=O)c2)c1,0,0.24155356,13465 -100910,CC(C)CC(=O)c1c[nH]c(C(=O)O)c1,0,0.16166194,19515 -100930,O=C(O)/C=C/c1ccc(OCCCF)cc1,0,0.555631,2232 -100932,Oc1c(Br)cc(Br)cc1C=NCc1ccc(F)cc1,0,0.4562289,4094 -100943,O=C(O)CCCCOn1ccnc1,0,0.18998201,17352 -100952,CS/C(=C/[N+](=O)[O-])Nc1cccc2c1C(C)CC2(C)C,0,0.1975409,16802 -100968,CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CC)c2ccccc21,0,0.73646003,560 -100972,O=[N+]([O-])c1cnn2cc(Br)cnc12,0,0.30966893,9268 -100973,Cc1nc(SCC(=O)Nc2ccccn2)n[nH]1,0,0.25477582,12543 -100982,CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C,1,0.44105923,4496 -101008,CSc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.30322558,9594 -101013,C=CCNc1c2c(nc3ncnn13)CC(C)CC2,0,0.29301596,10160 -101030,NC(=O)C1CCN(C2CC(=O)NC2=O)CC1,0,0.20034556,16579 -101036,CCOC(=O)CCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O,0,0.09978811,23088 -101040,C=CCSc1nc(=O)n2ccccc2n1,0,0.34694993,7605 -101050,CCOC(=O)CSc1nc(=O)n2cccc(C)c2n1,0,0.23796713,13720 -101055,CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC)c(Cl)c1Cl,0,0.56270134,2110 -101093,CCOC(=O)C1C(C(=O)NN)C1C(=O)Nc1ccccc1,0,0.31932205,8808 -101102,CCn1c(C)c(CS(=O)(=O)c2ccccc2)[nH]c1=O,1,0.16667895,19135 -101111,C#CCNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,0,0.1511752,20275 -101115,CC(C)n1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.29736322,9931 -101119,COC(=O)c1cnc(SCc2ccc(Cl)cc2)n1C,0,0.25434992,12576 -101135,CC(=O)N1Cc2cc(N)ccc2Oc2ccccc21,0,0.5717982,1975 -101145,CCOc1ccc(C2C(C(=O)O)CCC(=O)N2C2CCCCC2)cc1,0,0.12134471,22149 -101164,COc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)cc1,0,0.52512157,2702 -101165,COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)cc1,0,0.57215774,1971 -101167,Cc1ccccc1Nc1ncnc(N)n1,0,0.29434264,10085 -101175,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)c1,0,0.26964068,11571 -101179,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C)c3C)C2=O)c1,0,0.32660037,8455 -101182,COC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,0,0.18641588,17603 -101195,COC(=O)Cc1sc(-c2ccccn2)nc1-c1ccccc1,0,0.45502084,4123 -101211,C=CCn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O,0,0.3762951,6490 -101220,COC(=O)c1ccncc1N,0,0.2504257,12827 -101221,Cc1nnc(SCc2ccc(Cl)cc2)nc1/C=C/N(C)C,0,0.30373415,9562 -101235,Cc1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1C,0,0.19134693,17252 -101255,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F,0,0.33023712,8298 -101299,COC(=O)C1CC(c2ccc(Cl)cc2)=NO1,0,0.38359827,6242 -101305,CC(C)C(=O)NCc1cc(-c2ccccc2)no1,0,0.22815198,14471 -101307,O=C1CC(=O)N(c2cccc(F)c2)N1,0,0.16618897,19175 -101308,O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.33263338,8212 -101320,COc1ccc(CNC(=O)Cn2cncn2)cc1OC,0,0.18718909,17559 -101351,O=c1cnnc(Nc2ccccc2F)[nH]1,0,0.22619426,14631 -101352,COc1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1,0,0.3742523,6559 -101358,Cc1ccc(Sc2ccc(CO)cc2[N+](=O)[O-])cc1,0,0.43198678,4769 -101373,O=C1CC(C(=O)Nc2cccc(Cl)c2)n2ncnc2N1,0,0.2247196,14720 -101400,COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,0,0.20213494,16445 -101410,CNC(=S)/N=C/NOCc1ccc(Cl)cc1Cl,0,0.37289724,6609 -101416,CC1(C)CC(=O)C(Br)=C(O)C1,0,0.050892662,23940 -101422,COc1ccccc1C1=NN(C2=NN=C(N)Cc3ncnn32)C(O)(C(F)(F)F)C1,0,0.60005176,1658 -101441,OC(CNC1CCCCC1)C(F)(F)F,0,0.27221245,11414 -101448,O=S1(=O)C=C(SCc2ccc(F)cc2)Nc2ccccc21,0,0.3695771,6725 -101454,CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)cc1,0,0.45995644,4020 -101457,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.42126983,5084 -101476,COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)C2,0,0.13293886,21480 -101504,C#CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.24458265,13263 -101509,CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,0,0.22732845,14540 -101512,COC(=O)c1ccccc1Oc1ccc(NC(=O)C(C)(C)CCl)cc1,0,0.7460462,506 -101526,CC(=O)Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,0,0.17805903,18257 -101541,O=C(Nc1ncn[nH]1)c1ccc(Cl)cc1Cl,0,0.29451782,10078 -101561,Cc1ccccc1S(=O)(=O)c1cc2ccccc2nc1N,0,0.3851789,6188 -101562,CC1(c2ccc3noc(-c4cccc(F)c4)c3c2)OCCO1,0,0.4043858,5568 -101563,Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2,0,0.6972006,784 -101595,CCOC(=O)CNc1ncc(C(F)(F)F)cc1Cl,0,0.1994127,16671 -101599,C=C(CO)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C/C=C\C4OC3CC2O1,0,0.20303799,16355 -101632,Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N,0,0.3425805,7800 -101633,O=Cc1ccc(Oc2ccc(F)cc2)nc1,0,0.4400458,4533 -101648,CCCCc1n[nH]c(=S)n1Cc1ccc(Cl)cc1,0,0.28898266,10387 -101660,CN1C(N)=NC(=O)/C1=C/c1ccc(OC(F)(F)F)cc1,0,0.5145797,2878 -101682,O=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12,0,0.48485285,3467 -101696,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)OC)cc1,0,0.55478,2242 -101713,Cc1[nH][nH]c(=O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.4730811,3717 -101731,COC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl,0,0.12337331,22028 -101739,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(C)(=O)=O)cc1,0,0.32543913,8514 -101767,Cc1cccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)c1,0,0.54952663,2318 -101795,Nc1cc(C(F)(F)F)ccc1Nc1ccccc1,0,0.44816706,4314 -101807,N#Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,0,0.39645213,5817 -101819,COc1ccccc1Sc1nc(-c2ccccc2)ncc1OC,0,0.43384695,4710 -101824,Cc1[nH][nH]c(=O)c1/C=N/N1CCOCC1,0,0.26333538,11974 -101826,N#Cc1cnc(N)c(Br)c1,0,0.24631172,13125 -101830,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.6033095,1622 -101838,O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.6051351,1602 -101884,CCOc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(OC)cc1,0,0.5650871,2075 -101917,O=C(CCCl)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.6615222,1062 -101925,COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(C)cc4)C3)n2)cc1,0,0.16254082,19451 -101965,Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.41080362,5376 -101997,O=C(Nc1ccccc1C(F)(F)F)c1ncn[nH]1,0,0.24983935,12874 -102003,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc([N+](=O)[O-])o1,0,0.93502116,36 -102008,Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O,0,0.41687876,5212 -102009,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.18966305,17368 -102011,COc1ccc(CNc2nc3ccccc3n2C)c(O)c1,0,0.27485612,11254 -102032,O=c1[nH]cc(COCC(F)CCl)c(=O)[nH]1,0,0.64594364,1190 -102039,CCOc1cc(NC(=S)NC)c(OCC)cc1NC(=O)c1cccs1,0,0.39024085,6037 -102071,Cc1ccc(Cl)cc1NC(=O)C1CC(=O)Nc2ncnn21,0,0.28622696,10553 -102078,CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(=O)CCl,1,0.8653132,116 -102101,CC(=O)Oc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1,0,0.3788467,6397 -102112,Nn1c(C2CCCCC2)nc2ccccc2c1=O,0,0.19297005,17123 -102146,COc1ccc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC,0,0.26545388,11842 -102165,COc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1,0,0.5466293,2362 -102173,CC(C)Cc1nn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.46490076,3902 -102177,N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1,0,0.50897855,2992 -102184,COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3C)c2N)cc1,0,0.26451355,11900 -102204,COc1cccc(CNC(=O)C2CCC(CNc3nc(=S)[nH]c4ccccc34)CC2)c1,0,0.43851268,4574 -102236,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=Nc1ccc(Cl)cc1,0,0.3992866,5723 -102253,N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)CCC2)C1c1ccccc1,0,0.49560815,3245 -102278,C=CCNc1nc(Cl)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.5844944,1822 -102319,Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N,0,0.17162971,18763 -102322,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1,0,0.546927,2356 -102324,Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1,0,0.5681892,2024 -102342,COc1ccc(Br)cc1CNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.09767463,23154 -102357,CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.21969442,15111 -102363,Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1C,0,0.29417533,10099 -102408,CCOc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1,0,0.29946414,9821 -102435,O=C(CNC(=O)c1ccccc1)N/N=C/c1cccs1,0,0.23839428,13691 -102443,COc1ccccc1N1C(=O)C2C(c3ccc(F)cc3)NN(C(=O)c3ccc(C)cc3)C2C1=O,0,0.41028032,5398 -102445,Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1,0,0.5289216,2650 -102446,O=C(O)CC(NC(=O)c1ccncc1)c1ccccc1,0,0.10486232,22885 -102469,NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12,1,0.7392126,542 -102479,C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20033702,16580 -102506,O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.42585588,4931 -102511,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2)[nH]n1,0,0.4733457,3708 -102516,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)O)ccc3c2=O)cc1,0,0.25865152,12267 -102520,COc1ccccc1Cn1c(SCC(N)=O)nc2c(oc3ccccc32)c1=O,0,0.28688243,10516 -102553,Cc1cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1[N+](=O)[O-],0,0.4134744,5300 -102562,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccccc1C(=O)O,0,0.43362656,4716 -102575,CCOC(=O)/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.3193208,8809 -102599,CCn1c(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)sc2c2ccccc21,0,0.5038136,3076 -102614,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c(C)c1,0,0.3772459,6452 -102615,CCc1ccc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.77520645,374 -102643,O=C(/C=C/c1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1,0,0.32399455,8568 -102677,O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1,0,0.49421898,3267 -102684,C/C(=N/NC(=O)CNS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1,0,0.3439032,7736 -102713,Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1,0,0.33608323,8056 -102717,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.363385,6974 -102727,O=C(O)CCCNc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.35646605,7226 -102742,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C,0,0.4386145,4568 -102750,O=C(O)c1cccc(Nc2ncnc3ccc(Br)cc23)c1,0,0.28364873,10720 -102775,O=C(Nc1ccccc1F)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,0,0.49286804,3295 -102783,Cc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21,0,0.5650737,2076 -102789,CCC1CCCCN1CC(=O)Nc1cc(OC)c(OC)cc1C#N,0,0.22736052,14535 -102790,CSc1ccccc1NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1,0,0.14428261,20748 -102802,O=c1c2[nH]c3ccccc3c2nc2n1CCS2,0,0.4306176,4809 -102806,CCC(Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(OC)cc3)n2n1)C(=O)OC,0,0.24482547,13249 -102818,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(OC(=O)c2cccs2)cc1,0,0.16906537,18948 -102836,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1,0,0.22895357,14393 -102885,O=C(Nc1ccc(F)cc1)c1ccc2nc[nH]c2c1,0,0.43299422,4735 -102891,CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c2ccccc21,0,0.19736187,16810 -102911,CCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O,0,0.4519972,4202 -102914,CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1O,0,0.4938937,3272 -102937,CCc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,0,0.48252255,3522 -102946,CS(=O)(=O)N1CCN(C(=N)N[N+](=O)[O-])CC1,0,0.3137694,9082 -102972,Cc1ccc(NC(=O)c2ccc(CNc3c(N4CCC(C)CC4)c(=O)c3=O)cc2)cc1,0,0.39458176,5889 -102981,NC(=O)C1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1,0,0.1403409,21011 -102992,O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C(=O)c1c(O)[nH]c2ccccc12,0,0.48896003,3381 -103005,Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.25122258,12780 -103024,O=C(CSc1ccsc1[N+](=O)[O-])Nc1cc(F)ccc1F,0,0.28241664,10802 -103055,CC(=O)Nc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.20833354,15951 -103070,CCOC(=O)c1c(C)c(C(=O)NCc2ccc(OC)cc2)c(C)n1C,0,0.2820648,10827 -103073,COc1ccc(Nc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.7262248,613 -103112,C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccs1,0,0.76109546,428 -103151,O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1,0,0.4280972,4872 -103159,COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,0,0.611948,1532 -103160,Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21,0,0.5234086,2732 -103180,O=C(Nc1ccc(Br)cc1)C(c1ccccc1)c1ccccc1,0,0.3383959,7966 -103183,CC1(C)CCc2c([nH]c3ccccc3c2=O)O1,0,0.48936245,3369 -103188,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,0,0.25456232,12558 -103190,COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O,0,0.63236636,1322 -103204,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.40193096,5641 -103211,COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC,0,0.5733832,1955 -103253,Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O,0,0.24922058,12914 -103257,NC(=O)COC(=O)c1cccc2c1-c1ccccc1C2=O,0,0.3468026,7610 -103272,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccc(Cl)cc1,0,0.11843156,22282 -103287,COc1cc2cccc(OC)c(=O)c2c(OC)c1OC,0,0.68695235,859 -103299,Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O,0,0.21237868,15649 -103307,NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.25929925,12219 -103329,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,0,0.67565805,947 -103342,CCOc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)cc1,0,0.43852758,4572 -103352,CCC(=O)NNc1nc2c(Cl)cccc2s1,0,0.2407977,13512 -103358,Cc1nnc2ccc(-c3ccc(NS(C)(=O)=O)cc3)nn12,0,0.33043724,8285 -103369,COc1ccc(Cc2nnc(Nc3ccc(Cl)cc3)[nH]c2=O)cc1,0,0.45764154,4073 -103391,COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1,0,0.17612997,18418 -103440,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1,0,0.58271265,1845 -103448,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1,0,0.46620813,3868 -103450,Cc1ccc(C(=O)NCCN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br,0,0.59277934,1724 -103455,O=C(COc1ccccc1)NNc1nc2c(F)cccc2s1,0,0.39718238,5798 -103486,COc1ccccc1CNC(=O)CC1Sc2ccccc2NC1=O,0,0.18801124,17494 -103503,Cn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O,0,0.5133368,2903 -103524,Cc1ccc(C)c(CN2C(=O)COc3ccc(C(=O)c4ccccc4C(=O)O)cc32)c1,0,0.2280089,14482 -103560,CC1(C(=O)O)Oc2cccnc2NC1=O,0,0.25480238,12541 -103585,CCOC(=O)CNc1nc(Cl)c(C#N)s1,0,0.41001195,5407 -103608,O=C(O)c1c(-c2ccc(Cl)cc2)cn2ccccc12,1,0.32283747,8627 -103628,NC(=S)Nc1nccc(-c2cccs2)n1,0,0.36343938,6971 -103630,N#CC(C#N)=C(N)CSc1cccc[n+]1[O-],0,0.32977885,8321 -103633,CCN1C(=O)CS/C1=N\n1cnnc1,0,0.19025229,17337 -103640,Cc1ccc(C(=O)Nc2nc(=O)[nH]s2)cc1,0,0.24080247,13510 -103641,Cc1ccc(C(=O)Nc2nc(=O)[nH]s2)cc1,0,0.24080247,13511 -103685,Cc1cc(C)c2c(NC(N)=S)n[nH]c2n1,0,0.4225127,5037 -103693,Cc1cc2ncc(C(N)=O)cn2n1,1,0.15385239,20074 -103704,Cc1ccc2cn[nH]c2c1NC(N)=S,0,0.3710726,6666 -103707,CN(C)S(=O)(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc(F)cc1F,0,0.3957864,5842 -103711,CC(=O)c1cnc(Nc2cccc(C)c2)s1,0,0.31526995,9002 -103729,Cc1cc(C)c(C(=O)CSc2nnc(N)s2)c(C)c1,0,0.21293086,15610 -103740,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)C(C)C)n1,0,0.24206579,13427 -103762,O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1,0,0.1437322,20796 -103790,C[C@@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)C2CC=CCC2C1=O,0,0.23924966,13611 -103802,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.22410688,14772 -103812,Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,0,0.533436,2587 -103823,CCCn1c(N)c(C(=O)COc2ccc(Br)cc2F)c(=O)n(C)c1=O,0,0.27527484,11231 -103849,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.15799338,19791 -103863,O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCOCC1,0,0.18809852,17483 -103864,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.15799338,19792 -103872,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO,0,0.15150484,20250 -103877,CC(C)CCNC(=O)CSc1nc2ccccc2s1,0,0.14374475,20795 -103880,CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccccc21,0,0.114033386,22499 -103887,CC(C)CNC(=O)CCCSc1nc2ccccc2[nH]1,0,0.14524809,20678 -103895,COc1ccc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC,0,0.17884964,18194 -103947,O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.11893172,22255 -103955,O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.19956915,16651 -103997,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2csc3ccccc23)[C@H]1CCCO,0,0.16281329,19422 -104029,C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.3551505,7280 -104046,Cc1ccc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])c1,0,0.12237298,22087 -104053,CCOc1ccc(N(Cc2ccccc2F)C2=NC3CS(=O)(=O)CC3S2)cc1,0,0.33164954,8246 -104054,COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1OC,0,0.570745,1991 -104058,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC1CCCO1,0,0.13068855,21623 -104066,COc1ccc(/C(C)=N/N2C(=O)c3ccccc3NC2c2ccc(O)c(OC)c2)cc1,0,0.699094,775 -104083,Cc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.14366052,20802 -104095,CCN(C(=O)CSc1cc(C)c2ccccc2n1)C1CCS(=O)(=O)C1,0,0.1872149,17556 -104097,CN(C(=O)CO/N=C/c1ccc(Cl)cc1)c1ccccc1,0,0.44450963,4423 -104134,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2)CC1,0,0.2058814,16138 -104137,COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.30978936,9260 -104152,COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,0,0.26092574,12122 -104158,COCCCN=Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.06981145,23783 -104159,Cc1cc(C)cc(N(CC(=O)Nc2ccccc2)C2=NC3CS(=O)(=O)CC3S2)c1,0,0.24342047,13338 -104170,CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO,0,0.22410688,14773 -104180,O=C(COC(=O)CNC(=O)c1ccco1)NCc1ccc(F)cc1,0,0.09288163,23296 -104200,CN(C)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.20748588,16009 -104230,COc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC,0,0.24583955,13159 -104261,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)nc3)sc2c1,0,0.57711893,1906 -104267,COc1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.25100467,12793 -104269,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(OC)c(OC)c1,0,0.6675349,1018 -104275,COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc(OC)c1,0,0.15115091,20279 -104288,CCN(c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1)C(C)C,0,0.40526682,5540 -104309,COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1,0,0.45655438,4087 -104316,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)cc(C)c1,0,0.4030244,5605 -104325,COCC(C)n1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C,0,0.27134338,11465 -104380,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)(C)C,0,0.1731174,18639 -104397,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccco1,0,0.14667235,20584 -104414,Cc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1,0,0.30032015,9773 -104428,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NC1CCCC1,0,0.14807592,20476 -104435,Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O,0,0.1317916,21551 -104449,COc1cc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC,0,0.4786035,3604 -104473,O=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1,0,0.16293497,19411 -104475,CCS(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3)nc2c1,0,0.53557813,2550 -104482,Fc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,0,0.58842874,1780 -104490,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)n2ccsc2n1,0,0.32689676,8440 -104507,Cc1ccc([N+](=O)[O-])cc1N,0,0.32458627,8543 -104509,CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccc(F)cc2)C1=O,0,0.14729437,20540 -104510,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,0,0.3161727,8964 -104525,N#C/C(=C(\O)C(F)(F)F)c1nnc2n1CCCCC2,0,0.12924224,21718 -104531,CCCC(=O)OCC(=O)Nc1ccccc1C#N,0,0.17026444,18848 -104562,CC(=O)Nc1ccc(C(=O)OCC(=O)/C(C#N)=C(\C)N)cc1,0,0.18766674,17522 -104597,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.050017912,23944 -104601,COc1cc(OC)c(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1OC,0,0.29900175,9840 -104610,CN=C(Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O,0,0.144306,20744 -104620,CCC(CC)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.18426533,17781 -104623,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.10411105,22913 -104625,Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1,0,0.2815841,10856 -104627,COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,0,0.19443205,17005 -104634,CCc1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1,0,0.2173012,15280 -104645,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1,0,0.17224619,18708 -104648,CCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5459645,2376 -104659,FC(F)(F)Oc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.29653713,9973 -104660,COc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1OC,0,0.6185267,1461 -104668,COc1ccc(C(=O)CNc2ccccc2C#N)cc1,0,0.36544517,6894 -104689,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1c(F)cccc1F,0,0.23564713,13881 -104694,CCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1,0,0.3347662,8115 -104705,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1,0,0.6108387,1547 -104710,NC(=O)CCCSc1nc2ccccc2[nH]1,0,0.09920617,23112 -104718,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CC1,0,0.18416204,17793 -104734,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3ccccc3C1)C2=O,0,0.15168288,20240 -104737,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccc(Cl)c1,0,0.3179643,8865 -104740,CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccccc1,0,0.17236246,18690 -104759,Cc1cccc(N=C2NN=C(c3ccccc3F)CS2)c1C,0,0.7522601,473 -104783,CSc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,0,0.72578317,615 -104821,CC(=O)N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.26570955,11820 -104837,CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C,0,0.51344836,2897 -104838,Cc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccccc1,0,0.12972568,21687 -104853,CCOc1ccc(NC(=S)Nc2cccnc2)cc1,0,0.28697395,10506 -104854,CCCC(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.18083274,18049 -104856,Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.37945968,6385 -104905,Cc1nc2ccccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O,0,0.40190032,5645 -104949,COc1ccc(CC(=O)OCC(=O)NCc2ccccc2Cl)cc1OC,0,0.13856438,21129 -104961,Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1F,0,0.40153825,5656 -104966,COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1OC,0,0.12780562,21793 -104979,COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3cccc[n+]3[O-])c2C)cc1,0,0.2611567,12105 -104988,COCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)n1,0,0.22340663,14833 -104992,CCOC(=O)c1cc(C#N)c(=S)[nH]c1C,0,0.25482118,12539 -104993,Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F,0,0.2825731,10790 -105006,CCC(CC)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.35788333,7167 -105012,Cc1ccnc(SCc2cn3c(C)cc(C)nc3n2)n1,0,0.21909045,15154 -105028,CC(C)C(=O)Nc1ccccc1Cc1ccccc1,0,0.26307377,11993 -105051,CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc(C)c1C,0,0.13953178,21059 -105055,O=C(CCl)NN1C(=O)NC2(CCCCC2)C1=O,0,0.69648564,790 -105081,Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1F,0,0.5676117,2033 -105130,Cc1[nH]c(=S)c(C#N)c(-c2ccco2)c1C(=O)N(C)C,0,0.53746825,2520 -105144,C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccncc1,0,0.45554307,4112 -105153,COc1ccc(NC(=O)CSCC(=O)NCCc2ccccn2)cc1,0,0.10172483,23010 -105163,CC(C)CCNCC(O)CON=C1c2ccccc2-c2ccccc21,0,0.5268257,2677 -105165,Brc1ccc(-c2nn[nH]n2)cc1,0,0.13713996,21216 -105170,CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,0,0.22705144,14563 -105181,CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.3654435,6895 -105190,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)C,0,0.14648484,20589 -105191,COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1,0,0.18452887,17758 -105196,CCOC(=O)C1CCCN(C(=S)Nc2ccc(OC)cc2)C1,0,0.24295668,13370 -105233,COc1ccc(CN(C)C(=O)COC(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.27620208,11167 -105237,C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1,0,0.43601528,4643 -105274,OC1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.2870201,10504 -105276,CCN(CC)c1ccc(/C=N/O)cc1,0,0.65503687,1111 -105277,CCNC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.2957705,10012 -105278,COC(=O)N/N=C1\CCCc2c(C)cc(C)cc21,0,0.46426877,3919 -105284,CN(C)C(=S)SCC(=O)NCc1ccc(F)cc1,0,0.27070627,11500 -105335,COC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1,0,0.5937637,1711 -105345,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1,0,0.5289637,2649 -105354,CN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.17993219,18115 -105355,O=C(COC(=O)c1cncc(Br)c1)NC1CCCCCC1,0,0.14440818,20735 -105391,COC(=O)c1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.28267944,10786 -105422,N#Cc1ccc(CO/N=C/c2ccccc2)cc1,0,0.42062506,5106 -105500,CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Cc1ccccc1,0,0.23175931,14194 -105502,CCOc1cc(C(=O)NC(=S)Nn2cnnc2)cc(OCC)c1OCC,0,0.31276473,9121 -105513,Clc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.23848292,13678 -105527,CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.147302,20539 -105532,COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1,0,0.6619691,1060 -105549,CN(C)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1,0,0.29677677,9965 -105554,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.35206217,7397 -105575,Cn1c(=O)c2c(nc(CO)n2C)n(C)c1=O,0,0.14751956,20530 -105582,Cc1ccc(C)c(NC(=O)COC(=O)Cc2ccsc2)c1,0,0.21396112,15524 -105595,Cc1ccc(N2C(=O)C(F)(F)C2c2ccccc2)cc1,0,0.395856,5839 -105597,Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.35433584,7318 -105612,CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,0,0.37857854,6407 -105622,C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F,0,0.12937388,21706 -105645,CCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1,0,0.13020207,21653 -105649,COc1ccc(CCNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1OC,0,0.11851314,22279 -105667,O=C(COC(=O)COc1cccc(F)c1)NCCC1=CCCCC1,0,0.13128302,21582 -105686,COc1ccc(/C=C/C(=O)NC2=NCCS2)cc1OC,0,0.5195235,2796 -105688,CCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)C1CCS(=O)(=O)C1,0,0.16587932,19195 -105691,CC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.21467046,15461 -105718,Cc1ccc(/C=C(\C#N)C(=O)N2CCCC2)c(C)c1,0,0.46898443,3807 -105724,O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.23969695,13579 -105733,Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)o1,0,0.25391477,12612 -105742,Cc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.19143227,17247 -105773,CC(C)Cn1nc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2c1=O,0,0.12422117,21982 -105788,Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccco2)c1,0,0.24012353,13552 -105789,COc1ccc(C(CNC(=O)Cc2ccc(Cl)c(Cl)c2)N(C)C)cc1,0,0.47785875,3620 -105792,CC1CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)O1,0,0.17192288,18733 -105802,CCNC(=O)NC(=O)C(C)OC(=O)c1cccn1C,0,0.094803765,23247 -105826,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1,0,0.14440954,20734 -105854,C=CCC1Cc2c(Br)cccc2C(CC=C)N1,0,0.41283682,5313 -105873,Cc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1,0,0.19094512,17294 -105876,COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.19607382,16888 -105879,Cc1ccc(CONC(=O)c2ccc(OC(F)F)cc2)cc1,0,0.29761848,9911 -105900,Cc1cc2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1,0,0.49307117,3290 -105908,CCC(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.111363575,22604 -105912,Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)o1,0,0.18571788,17653 -105926,COCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.21668702,15320 -105929,COc1ccc(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)cc1,0,0.2295369,14345 -105960,CNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.15761024,19812 -105966,COC(=O)c1ccccc1NC(=O)CSc1nncn1C,0,0.07766762,23647 -105968,CCOc1ccc2oc(C(=O)NC(C)(C)CC)c(C)c2c1,0,0.37058115,6685 -105973,CCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18588683,17640 -105976,CC(C)c1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.0628948,23865 -105980,C/C(CCc1ccc2c(c1)OCO2)=N\NC(=S)NC(C)C,0,0.39213142,5969 -105987,COc1ccc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)c(OC)c1,0,0.36926618,6737 -105996,CCNc1nc(NCC)n2c(SCC(=O)c3ccccc3F)nnc2n1,0,0.13683246,21231 -105999,CCC(CC)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.124280915,21980 -106005,COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.32661375,8454 -106023,CC1CN(C(=O)COC(=O)c2ccc(N(C)C)cc2)CC(C)O1,0,0.14763075,20520 -106032,CC(=O)Nc1sc2c(c1C#N)CCC2,0,0.4356998,4654 -106035,COc1ccc(N2Cc3ccccc3C2=NC(=O)c2cncc(Br)c2)cc1,0,0.44964164,4275 -106037,NC(=O)CSc1ccc(F)cc1,0,0.1451856,20681 -106043,CP(=O)(Nc1ccc(Cl)cc1Cl)Oc1ccccc1,0,0.42838144,4861 -106058,Cn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-],0,0.5673898,2038 -106062,CC1=CC(=C(C#N)C#N)c2ccccc2N1C,0,0.4003774,5689 -106071,CCOC(=O)CCCCNC(=O)Nc1ccccc1,0,0.18958573,17373 -106078,CCOc1ncccc1C(=O)OCC(=O)c1ccccc1,0,0.20413151,16265 -106091,O=C1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2)C1,0,0.27306542,11354 -106097,CC(C)=CC(=O)OCC(=O)Nc1cc(C)cc(C)c1,0,0.22475104,14715 -106117,Cc1ccc(C)c(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c1,0,0.21790913,15234 -106132,C/C(=N\NC(=S)NCCc1ccccc1)c1cccc(Br)c1,0,0.4267667,4904 -106134,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)cc1,0,0.16443227,19303 -106158,COc1ccccc1OP(=O)(O)Oc1ccccc1OC,0,0.319497,8799 -106162,Cc1ccc(C(=O)c2ccc(C)cc2)cc1,0,0.28973287,10339 -106163,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1cccc(F)c1,0,0.3094289,9280 -106171,CCc1cccc(C)c1NC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.18747817,17534 -106202,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(Cl)c1,0,0.25548977,12490 -106211,c1ccc(CN=C2NN=C(c3ccccc3)CS2)cc1,0,0.45348898,4167 -106212,CCN(CC)C(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1,0,0.20810358,15962 -106228,CCN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1,0,0.11346304,22520 -106245,CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1,0,0.14408796,20771 -106254,COc1ccc(C)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.2573914,12354 -106257,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccc(C)cc1Cl,0,0.30700916,9393 -106286,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccccc1SC)CC2,0,0.3085009,9328 -106287,Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSCCO)n1,0,0.20803335,15967 -106291,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Cl)cc1,0,0.16397604,19334 -106297,CC(C)OCc1c(C(=O)Nc2nccs2)oc2ccccc12,0,0.40015495,5698 -106305,CC(C)(C)NCCOc1ccc2ccccc2c1,0,0.2781576,11045 -106308,COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1OCC(=O)N1CC(C)OC(C)C1,0,0.31336176,9100 -106328,COc1cccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)c1,0,0.12096586,22169 -106330,Nc1ccccc1NC1CCCCC1,0,0.37453976,6549 -106332,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1,0,0.08843841,23409 -106336,CC(C)c1ccccc1NC(=S)NCc1nc2ccccc2[nH]1,0,0.5398878,2484 -106337,CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1,0,0.5915306,1748 -106341,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc(F)cc1,0,0.2408757,13506 -106345,CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccccc1OC(F)F,0,0.2762136,11165 -106371,CCCCC(=O)N=c1sc2cc([N+](=O)[O-])ccc2n1C,0,0.41486162,5264 -106378,Cn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21,0,0.452634,4183 -106384,CN(C(=O)COC(=O)CNC(=O)c1ccccc1Cl)c1ccccc1,0,0.12581325,21905 -106393,O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1,0,0.28205854,10828 -106404,CC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0.1759705,18436 -106413,Cc1[nH]nc2c1C(c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.25824523,12285 -106450,COc1ccccc1N/N=C(\C(C)=O)C(=S)Nc1ccccc1,0,0.4246354,4966 -106456,COC(=O)CNC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.14193562,20906 -106458,CC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.15588012,19936 -106478,Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.28848976,10420 -106482,COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1,0,0.5977134,1671 -106487,CSc1ncccc1C(=O)OCc1cccc([N+](=O)[O-])c1,0,0.24717258,13054 -106494,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1,0,0.4851772,3463 -106514,Cc1c(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.20158805,16484 -106521,Cc1nn(-c2ccccc2)c(N)c1-c1ccccc1,0,0.58236855,1848 -106524,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(C)s2)c1,0,0.12765297,21802 -106526,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl,0,0.22646324,14608 -106533,Cc1cc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)ccc1[N+](=O)[O-],0,0.12936279,21708 -106551,CCNC(=O)COC(=O)/C=C/c1cccc(F)c1,0,0.2037255,16301 -106556,Cc1cc(C)c(OCC(=O)Nc2nnc(-c3ccco3)o2)c(C)c1,0,0.15306908,20137 -106566,CCOc1ccc(CCNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1OCC,0,0.08563683,23478 -106583,C=CCNC(=S)N(CC)c1cccc2ccccc12,0,0.48006555,3571 -106623,CN1CCC(N(C)C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.27793643,11052 -106653,CN(C)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,0,0.35033515,7473 -106677,CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccn2)cc1,0,0.13870999,21117 -106699,COC(=O)c1c(C)[nH]c(C(=O)NCc2ccco2)c1C,0,0.3268548,8442 -106708,COc1cccc(OC)c1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.22522002,14687 -106720,CP(=O)(Nc1ccccc1)C(Cl)(Cl)Cl,0,0.30122814,9718 -106733,CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.17617942,18415 -106755,COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1,0,0.28388762,10707 -106756,CC(=O)Nc1ccccc1OC(C)C(=O)N1CCC(C)CC1,0,0.20473014,16220 -106833,COc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)c1,0,0.17867446,18209 -106836,C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1cccs1,0,0.16525821,19242 -106852,Cc1cccc(OCC(=O)Nc2ccc3nc(C)sc3c2)c1,0,0.3929868,5939 -106873,O=C(NCCCl)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.49313036,3287 -106885,N#Cc1ccc(OCC(=O)NC2=NCCS2)cc1,0,0.21681346,15310 -106887,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1C,0,0.21044908,15791 -106899,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1,0,0.26410103,11922 -106900,CCC(C(=O)OCC(=O)Nc1ccc(OC)cc1OC)c1ccccc1,0,0.16021617,19622 -106926,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1,0,0.23204976,14179 -106938,O=C(COC(=O)c1ccncc1)c1ccccc1,0,0.17800519,18264 -106948,CC(c1ccco1)N(C(=O)c1ccccc1F)c1ccccn1,0,0.21467176,15460 -106955,COc1cc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.21364276,15557 -106972,CCOc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,0,0.51966643,2790 -107000,CCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1ccccc1OC,0,0.1479256,20489 -107008,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1N1CCCCC1,0,0.37065363,6680 -107043,COc1cccc(NC(=O)C(c2ccccc2)N2CCCCC2)c1,0,0.27982202,10972 -107047,CCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C,0,0.2699647,11551 -107057,NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccs1,0,0.44672218,4357 -107060,NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12,0,0.17071818,18821 -107070,N#CCCN(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,0,0.2916703,10231 -107080,O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1Br,0,0.31362742,9091 -107088,O=C(COC(=O)c1ccco1)Nc1ccccc1[N+](=O)[O-],0,0.07131946,23763 -107108,C/C=C/C(=O)OCC(=O)Nc1ccccc1Br,0,0.1987779,16714 -107115,Cc1cc(N)nc2nc(C(F)(F)F)nn12,0,0.30781,9362 -107127,Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.29698977,9952 -107147,Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-],0,0.47799742,3615 -107215,CC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.2649376,11876 -107219,Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1,0,0.3224837,8645 -107238,CCC(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.15546282,19968 -107239,Cc1cc(Cl)ccc1OCc1nnc2n1CCCCC2,0,0.2118245,15685 -107241,OC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.34505317,7685 -107272,O=C(COC(=O)c1ccc(Br)o1)NCCc1ccccc1,0,0.044626296,23956 -107273,Cc1c(NC(=O)C(C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.14603682,20621 -107275,CCOc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.42146084,5078 -107279,COc1ccc(-c2csc(C3=C(O)CN(C(C)C)C3=N)n2)cc1OC,0,0.47551253,3652 -107283,CCC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.1662114,19172 -107285,C=CCNC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.42312512,5013 -107321,COc1cc(C(=O)N=c2sc3ccccc3n2C)cc(OC)c1OC,0,0.73984104,536 -107324,COCCN(C(=O)CSc1nnc(-c2ccccc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22195917,14948 -107395,CCN(C(=O)CSc1ncnc2sc(C)c(C)c12)C1CCS(=O)(=O)C1,0,0.1671872,19093 -107404,O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2,0,0.1942439,17021 -107406,CNC(=O)COC(=O)/C=C/c1ccco1,0,0.28711337,10496 -107411,CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1,0,0.062754855,23867 -107413,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)c1,0,0.17269967,18664 -107414,NC(=O)N/N=C/c1ccccc1OC(=O)c1ccccc1Br,0,0.5223972,2744 -107416,O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccccn1,0,0.38537836,6179 -107429,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1,0,0.17301124,18645 -107433,CCCCn1c(N)c(NCC)c(=O)[nH]c1=O,0,0.20715038,16033 -107470,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCOCC2)cc1OC,0,0.61149114,1540 -107472,CC(C)C(NC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)N(C)C,0,0.20645629,16096 -107489,CCOC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(OC)c1,0,0.092624314,23302 -107527,CC(NC(=O)COC(=O)/C=C/c1ccco1)c1ccccc1,0,0.2705959,11507 -107550,Cn1ccsc1=NC(=O)c1ccc(Cl)cc1,0,0.3585999,7138 -107561,O=C(N/N=C/c1ccc(OC(F)F)cc1OC(F)F)NC1CCCCC1,0,0.25973308,12188 -107576,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,0,0.43029237,4816 -107577,CCNc1ccc(C(=O)OCC(=O)NC(=O)NCC(C)C)cc1[N+](=O)[O-],0,0.06397057,23856 -107614,COCCn1c(SCCOc2ccccc2)nc2ccccc2c1=O,0,0.37947997,6384 -107622,O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(Cl)cc1,0,0.2098236,15839 -107670,CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.11943707,22231 -107686,CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.14558688,20652 -107691,Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1,0,0.34744138,7584 -107701,O=C(COC(=O)COc1ccc(Cl)cc1Br)NCc1cccs1,0,0.14011632,21019 -107704,O=C(COC(=O)COc1ccccc1)NCc1ccccc1,0,0.21422681,15499 -107710,CCCCNC(=O)COC(=O)c1ccc(SC)cc1OC,0,0.16157736,19524 -107720,CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1,0,0.33813322,7975 -107721,COCCN=C1NC(=O)C(CC(=O)Nc2cccc(Cl)c2C)S1,0,0.2937327,10121 -107727,C=CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,0,0.52738196,2669 -107763,COc1ccc(C)cc1-n1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O,0,0.5095239,2979 -107764,Cc1nc2ccccc2cc1C(=O)Nc1ccccc1Cl,0,0.43937567,4550 -107775,CC(=O)/C(N=Nc1cc2c(cc1[N+](=O)[O-])OCCO2)=C(\C)O,0,0.37649977,6478 -107787,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(N)=O,0,0.15164718,20245 -107791,CCO/C=C1/C(=O)N(c2ccccc2OC)C(=O)c2ccccc21,0,0.6608373,1067 -107800,CN(C)c1ccc(N/C=C/C(=O)C(F)(F)F)cc1,0,0.50676847,3031 -107802,O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccco1,0,0.18180549,17980 -107817,Cc1c(NC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.08051871,23592 -107819,CCOC(=O)C1CCCN(C(=S)NC2CCCCC2)C1,0,0.2570555,12373 -107822,CCCCNC(=S)Nc1ccc(SC(F)F)cc1,0,0.36871153,6762 -107834,COc1ccc(CC(=O)NC2CCCc3ccccc32)cc1,0,0.28115442,10882 -107879,COC(=O)c1nc(NC(=O)c2ccc(C(C)(C)C)cc2)n[nH]1,0,0.27817526,11043 -107885,CSc1ncccc1C(=O)OCC(=O)C(C)(C)C,0,0.13440034,21401 -107894,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.37344047,6578 -107909,CC1Cc2ccccc2N1C(=O)CSc1nncn1C,0,0.07363865,23730 -107927,CCNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.22829111,14454 -107951,C/C(=N\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1,0,0.46495235,3900 -107952,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccnc2)cc1,0,0.5127162,2916 -107973,O=C(Nc1ccccc1)Nc1ccccc1Br,0,0.28912023,10379 -107975,CC1(C)CC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1,0,0.2786383,11018 -107978,COc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.63206047,1326 -108018,CCOc1ccc(C(=O)NCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1OCC,0,0.11417026,22491 -108031,CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1,0,0.3438987,7737 -108073,CCOC(=O)CC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.23612925,13852 -108079,COc1cc(SC)ccc1C(=O)OCC(=O)NCC(C)C,0,0.16316985,19391 -108101,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1,0,0.45870912,4045 -108110,CC(=O)NNC(=S)NCCc1ccccc1,0,0.2620521,12054 -108133,CC(C)(C)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.20683947,16064 -108156,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCCN1C(=O)CSC1=O,0,0.21850611,15192 -108158,CSc1nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2s1,0,0.37666917,6471 -108170,Cc1ccc(C)c(/C=N/Nc2ccccn2)c1,0,0.6836384,890 -108191,FC(F)(F)c1ccc(NC(=S)NC2CCCCC2)cc1,0,0.38854623,6083 -108193,CSc1ccccc1NC(=O)CSc1n[nH]c(N)n1,0,0.20987181,15833 -108194,Cc1ccc(C)c(SCC(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.11957259,22228 -108228,CC(C)(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2,0,0.266543,11761 -108232,Brc1ccc(COc2ncnc3ccccc23)cc1,0,0.44929683,4281 -108239,NC(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3,0,0.10806523,22750 -108254,On1nnc2cc(C(F)(F)F)ccc21,0,0.22397162,14786 -108257,Cc1cccc(C(=O)OCC(=O)NCc2cccs2)c1,0,0.17951302,18153 -108276,COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCCC(C)C,0,0.11804747,22302 -108299,COc1ccccc1N1CCN(C(=O)COc2cc(C)cc(C)c2)CC1,0,0.27256277,11392 -108300,COCCNC(=O)COC(=O)c1cccnc1SC,0,0.10344603,22941 -108344,CCOC(=O)c1cnn(-c2cc(C)cc(C)c2)c1N,0,0.30215234,9664 -108350,COC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(F)ccc2F)cc1,0,0.4344502,4691 -108397,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F,0,0.25255632,12700 -108416,COc1ccc2oc(=Nc3cccc(F)c3)c(C(N)=O)cc2c1,0,0.6278722,1368 -108423,COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(OC)c1OC,0,0.1924379,17162 -108429,C/C(=N\N1C(=O)CSC1=S)c1ccc(Br)cc1,0,0.31891814,8821 -108441,NC(=O)NC(=O)COC(=O)CCSc1ccccc1,0,0.15756142,19816 -108444,COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1,0,0.6358164,1284 -108451,CC(NC(=O)c1ccc(C(F)(F)F)cc1)C(c1ccccc1)N1CCOCC1,0,0.21842672,15198 -108477,N#Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.2759749,11180 -108498,CC(C)(C)CC(C)(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21195664,15675 -108516,CCCNC(=O)COC(=O)/C=C/c1ccc(C)o1,0,0.24320343,13355 -108526,CN(C)c1cccc(C(=O)NCc2ccccc2Cl)c1,0,0.13920414,21081 -108554,CCOC(=O)c1c(/N=C/N(C)C)sc(C=O)c1-c1ccccc1,0,0.5210705,2762 -108561,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)c(=O)n(C)c1=O,0,0.18664448,17592 -108565,Cc1cc(Cl)ccc1OCCCC(=O)OC(C)C(N)=O,0,0.17063463,18825 -108595,O=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1Cl,0,0.1805526,18069 -108599,CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.1454026,20670 -108604,CC(Nc1ccc(F)cc1F)C(=O)NC(=O)NC1CCCCC1,0,0.15617919,19913 -108643,COc1ccc(C2CCCN2)c(OC)c1,0,0.22167745,14973 -108644,COc1ccc([N+](=O)[O-])cc1NC(=O)CCC(=O)c1cccs1,0,0.15852289,19754 -108681,COc1ccc(NC(=S)Nc2ccccn2)cc1,0,0.4022901,5630 -108687,FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S,0,0.18211024,17946 -108691,CN(C)C(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1,0,0.1440454,20773 -108696,CN1CCN(CCC(=O)N/N=C/c2ccccc2F)CC1,0,0.40226236,5632 -108708,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.28355932,10725 -108722,Cc1cc2nc(Cl)c(Cl)nc2cc1C,0,0.59578705,1685 -108730,Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F,0,0.21300401,15605 -108743,COc1ccc(CCNC(=S)N2CCC(C(N)=O)CC2)cc1,0,0.26355115,11960 -108754,CCCNC(=O)Nc1nc2ccccc2s1,0,0.32586625,8492 -108791,O=Cc1c(-c2ccccc2)nc2ccccn12,0,0.5519268,2286 -108820,COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1,0,0.37315086,6596 -108832,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.36620507,6862 -108840,O=C(COC(=O)c1ccc(CO)cc1)Nc1ccc(OC(F)F)cc1,0,0.22431372,14753 -108843,CC(C)c1nc(SCC(=O)NC(=O)NC(C)(C)C)n[nH]1,0,0.19717851,16821 -108853,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(OC)cc3)ccc21,0,0.41710168,5204 -108858,O=C(CSc1ccccc1)Nc1nccs1,0,0.27557954,11214 -108870,COc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC(F)F,0,0.18729348,17547 -108872,Cc1ccc(S(=O)(=O)c2ccc(NN)cc2)cc1,0,0.40119508,5670 -108880,Cc1nnc(SCC(=O)NC(=O)NC(C)C)s1,0,0.18289186,17886 -108897,Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12,0,0.50532234,3051 -108921,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(C)cs2)c1C,0,0.4025457,5621 -108939,COCCN(CCOC)C(=S)Nc1ccccc1,0,0.3485543,7545 -108950,CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1,0,0.20166272,16479 -108953,CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,0,0.15094335,20291 -109006,COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NC(C)(C)C)cc1,0,0.15418056,20049 -109029,COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c([N+](=O)[O-])cc1OC,0,0.25166118,12754 -109050,N/C(Cc1nc(-c2ccc(Br)cc2)cs1)=N\O,0,0.28911072,10380 -109061,COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c(OC)c1,0,0.6634048,1053 -109064,CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1,0,0.24092202,13504 -109081,ClCC1CN(Cc2ccccc2Cl)CCO1,0,0.21577054,15387 -109083,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1,0,0.27441937,11277 -109090,Cc1cnc(NC(=O)CSC(=S)N2CCOCC2)s1,0,0.18472137,17737 -109093,CC1=C(C(=O)N2CCOCC2)C(c2c(C)cc(C)cc2C)NC(=S)N1,0,0.41075075,5378 -109103,CC(=O)NC(=O)COC(=O)c1ccc2ncsc2c1,0,0.21447535,15480 -109116,C/C(CC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.27239484,11403 -109121,CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.24633704,13121 -109153,CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc(=O)[nH]1,0,0.062062874,23872 -109225,CC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O,0,0.3502768,7476 -109234,CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)CC1,0,0.092100404,23314 -109247,CS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,0,0.1443227,20742 -109256,Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N(C)C,0,0.068960495,23797 -109264,CCOCc1c(C(=O)NC2=Nc3ccccc3NC(CC)=C2C(=O)OCC)oc2ccccc12,1,0.49448827,3262 -109290,Cc1cnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.31382245,9077 -109308,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl,0,0.23692162,13793 -109325,CCOC(=O)C(=O)c1csc(NC(=O)CCSc2ccc(C)cc2)n1,0,0.2260359,14640 -109363,CC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.19867958,16725 -109378,COc1cccc(CN(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1OC,0,0.24133795,13480 -109397,O=C(Nc1ccccc1Br)c1c(F)cccc1Cl,0,0.39431754,5895 -109404,N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N,0,0.38228256,6287 -109424,COc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.21643534,15337 -109462,Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(C)c1,0,0.2789502,11007 -109477,CC1CCCC(C)N1/N=C/c1ccc(N(C)C)cc1,0,0.28049907,10922 -109482,COCCNC(=O)NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1,0,0.21461312,15468 -109528,CN1CC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O,0,0.10003837,23083 -109537,Cc1ccc(N=Nc2cc(C)ccc2N)cc1,0,0.53106195,2619 -109590,CN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)C1CCS(=O)(=O)C1,0,0.092153646,23312 -109594,C=CCNC(=S)/C(=C(/[O-])c1ccccc1Br)[n+]1ccccc1,0,0.44987082,4270 -109605,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2Cl)cc1,0,0.20925346,15893 -109610,COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1,0,0.6640521,1044 -109643,N#CCC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.11019224,22645 -109650,Cc1csc(N2CCOCC2)n1,0,0.2209956,15022 -109667,CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S,0,0.6048697,1604 -109679,N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F,0,0.174143,18555 -109686,COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(C(C)C)n1,0,0.2971199,9942 -109698,Cc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)n1,0,0.6158554,1489 -109720,O=C(COc1ccccc1C(=O)O)Nc1ccc(SC(F)F)cc1,0,0.2183789,15204 -109727,COCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18756492,17530 -109737,Cc1nc2ccc(NC(=O)COc3ccccc3C)cc2s1,0,0.31655818,8939 -109738,COc1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1,0,0.23697023,13788 -109760,O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.38440946,6214 -109774,COc1ccccc1NC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.3112726,9192 -109784,CC(=O)Nc1ccc(/C=N/N2C(C)CCCC2C)cc1,0,0.2618805,12071 -109798,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.19163638,17228 -109816,CCOP(=O)(OCC)C(NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1,0,0.23930912,13604 -109819,Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1C,0,0.22793257,14486 -109855,COc1ccc(NC(=O)CSc2cc(C)ccc2C)cn1,0,0.30353183,9573 -109877,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(N)=O,0,0.1551453,19989 -109900,Cc1ccc(C)c(OCc2n[nH]c(=S)o2)c1,0,0.35671318,7217 -109902,N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCCCn1ccnc1,0,0.4009174,5676 -109911,CCNC(=O)NC(=O)C(C)OC(=O)CCCc1nc2ccccc2s1,0,0.10119636,23034 -109922,CCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.17594557,18440 -109964,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,0,0.19996642,16615 -109989,CC(=O)NCc1ccc(C(=O)O)cc1,0,0.11896649,22253 -110036,CCSCc1nc2ccccn2c1Br,0,0.19952692,16657 -110041,COc1ccccc1OCCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.29028013,10309 -110056,CCNCc1ccc(OCc2cccs2)c(OCC)c1,0,0.2117684,15692 -110058,COc1ccc(-c2nc(NC(=O)CSCCO)sc2C)cc1,0,0.19252408,17155 -110077,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.14761716,20523 -110080,CC1CCCCC12NC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C2=O,0,0.13465783,21381 -110100,CC(=O)c1ccc(NC(=O)C(C)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.21372476,15548 -110113,COc1ccccc1NC(=O)O/N=C(\N)c1ccccc1,1,0.30127075,9713 -110122,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C,1,0.44260213,4467 -110175,CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1,0,0.19220914,17189 -110194,O=C(O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.14692965,20569 -110198,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C#N)cc1,0,0.21149544,15711 -110258,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.13542968,21327 -110273,Cc1ccc2nc(N/C(=N/S(=O)(=O)c3ccc(F)cc3F)c3ccccc3)sc2c1,0,0.5221292,2750 -110287,CC(C)CN(CC(C)C)C(=O)COc1ccccc1C(N)=O,0,0.20104197,16527 -110288,CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1,0,0.118516244,22277 -110292,Cc1cc(C(=O)NC(C)CCC(C)C)c2ccccc2n1,0,0.3109599,9207 -110310,O=C(O)Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1,0,0.07736275,23661 -110337,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1,0,0.2548698,12534 -110362,COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.65939665,1080 -110369,O=C(CSc1nccc(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.07265635,23745 -110407,CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC,0,0.8643146,120 -110410,O=C(/C=C/c1cccc(F)c1)N1CCN(c2ccccn2)CC1,0,0.50488657,3058 -110431,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(C#N)cc1,0,0.33506665,8099 -110439,COc1ccc(C2C(C#N)=C(C)NC(C)=C2C(=O)OC(C)C)c(OC)c1,0,0.7068751,721 -110445,Cc1cc(C(=O)O)c(C)n1C1CC1,0,0.092317015,23309 -110461,COc1cccc(NC(=O)CN2CCSc3ccccc32)c1,0,0.10383814,22921 -110472,COc1cccc(CN(C)C(=S)Nc2cccc(C)c2)c1,0,0.27168986,11441 -110482,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1[N+](=O)[O-],0,0.16908717,18945 -110494,COc1cc(NC(=O)c2ccccn2)cc(OC)c1OC,0,0.56171507,2128 -110507,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.057915915,23900 -110517,Cc1ccccc1CN(C)CC(=O)Nc1c(C)cccc1C(C)C,0,0.32101578,8724 -110519,NC(=O)NC(CC(=O)NCCCc1ccccc1)c1ccccc1Cl,0,0.11279071,22546 -110525,CCc1ccc[n+](-c2nc3ccccc3nc2C(=C=[N-])C#N)c1,0,0.4640459,3924 -110533,CCSc1nnc(NC(=O)CCCOc2ccc(C)cc2)s1,0,0.20604293,16127 -110534,C/C=C/c1ccc(OCC(=O)NCc2ccccc2OC)c(OC)c1,0,0.28552464,10603 -110539,CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.11477755,22464 -110547,NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.29579097,10011 -110560,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1cc(Cl)ccc1Cl,0,0.23324668,14083 -110566,COc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1OC,0,0.21554285,15402 -110576,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1,0,0.1187071,22267 -110588,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(CCO)Cc1ccccc1,0,0.25818497,12288 -110604,Cc1sc2ncnc(SCC(=O)NC(C)C(C)C)c2c1C,0,0.27290514,11365 -110622,O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.30789304,9359 -110630,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C)cs2)cc1,0,0.10013597,23079 -110635,CCOc1ccc(OCCC(=O)Nc2ccc(F)cc2C)cc1,0,0.1631469,19393 -110650,CCn1nc(C(=O)OCC(=O)c2ccc(F)cc2)c2ccccc2c1=O,0,0.2656083,11833 -110660,Cc1ccc(-c2csc(=S)[nH]2)cc1,0,0.4054053,5537 -110667,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1,0,0.33933803,7939 -110690,COc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1OC,0,0.6019502,1638 -110702,COCC(C)NC(=O)COc1nncc2ccccc12,0,0.12071529,22185 -110705,CC(C)NC(=O)NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl,0,0.18040474,18081 -110713,COc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1O,0,0.69230425,821 -110740,CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2c1=O,0,0.23390453,14025 -110749,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1,0,0.13035801,21644 -110750,O=C(O)CC(SCC(=O)Nc1ccccc1)C(=O)O,0,0.13485144,21363 -110752,CCCc1cc(=O)[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1,0,0.14864717,20436 -110761,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C,0,0.17264038,18667 -110768,CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)ccc1C,0,0.13610594,21284 -110778,CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1,0,0.5623751,2120 -110792,CN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1,0,0.55861527,2181 -110798,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O,0,0.2053188,16171 -110804,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.12716569,21830 -110826,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.14276876,20861 -110836,COC(=O)c1c(SCc2ccc(C#N)cc2)nc(=O)[nH]c1C,0,0.26495722,11875 -110861,CCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O,0,0.22044775,15064 -110879,Cc1cc(=O)cc(C)n1-c1ccc(O)cc1,0,0.34813333,7559 -110899,CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccnc1,0,0.21145885,15715 -110914,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1,0,0.2242363,14759 -110926,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.32630613,8469 -110927,CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.18803187,17493 -110929,CCC(CC)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cccs1,0,0.25411376,12593 -110974,C=CCn1c(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=S,0,0.33728743,8015 -110996,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1,0,0.08260383,23546 -111007,O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12,0,0.42867494,4855 -111024,CCOc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.24275778,13386 -111042,CCOC(=O)c1c(C)oc2c1c(C=NCCC(=O)O)c(O)c1ccccc12,0,0.32150066,8697 -111083,COCC(C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.120075814,22213 -111087,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.1647026,19283 -111111,COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1,0,0.16783507,19044 -111112,Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccc(O)c1,0,0.6054235,1597 -111119,NS(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,0,0.24946447,12900 -111142,CCOC(=O)C1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,0,0.27555534,11215 -111145,CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(O)cc3)c2C#N)C1,0,0.383213,6252 -111161,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)/C=C/c1cccs1,0,0.3763421,6488 -111164,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C,0,0.16615,19177 -111167,COCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,0,0.3767456,6467 -111183,Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1S(=O)(=O)N(C)C,0,0.15583648,19937 -111195,N#Cc1cc(C(=O)c2ccccc2O)cn(-c2ccc(Cl)cc2)c1=O,0,0.7021481,755 -111197,COc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O,0,0.68467385,881 -111212,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)O)c2n1,0,0.34398052,7730 -111217,CCCn1c(SCC(=O)NCc2ccc(OC)cc2)n[nH]c1=O,0,0.16835408,19000 -111268,O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2O)CC1,0,0.14637792,20598 -111270,COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.2254416,14675 -111296,COc1ccccc1OCCC(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.2561665,12445 -111302,CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.29707676,9947 -111309,O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccc(O)cc3)CC2)cc1)N1CCOCC1,0,0.2803747,10931 -111342,CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.16991293,18880 -111347,C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.20867732,15925 -111348,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C,0,0.1789668,18184 -111350,CC(C)CC1(C)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1=O,0,0.16062677,19585 -111389,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1,0,0.26652494,11763 -111391,O=C(N/C=C/n1cnc2cc(C(F)(F)F)ccc21)c1ccccc1,0,0.6661814,1027 -111408,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.04239986,23962 -111410,Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.25874865,12261 -111418,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1,0,0.73007417,588 -111436,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1cc(Br)ccc1Br,0,0.5585812,2183 -111464,O=C(CSCc1c(Cl)cccc1Cl)NN=C1CCCC1,0,0.11372405,22511 -111473,C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,1,0.23514448,13923 -111545,CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NC(C)C)cc1,0,0.27083093,11499 -111567,COC(=O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,0,0.42719814,4895 -111568,O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCCC1=CCCCC1,0,0.087964326,23421 -111587,CCOC(=O)c1sc2nc(CSc3ccccc3)[nH]c(=O)c2c1C,0,0.31284556,9120 -111609,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.20328592,16333 -111621,O=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.11904623,22247 -111631,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCc2ccccc2C1,0,0.18319999,17863 -111637,O=C(NCc1ccco1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.15105979,20283 -111649,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.37012017,6708 -111661,CCNC(=O)NC(=O)CSc1ccc2ccccc2c1,0,0.20147267,16491 -111665,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2C)c1,0,0.08499302,23496 -111675,CCN(C(=O)CSc1ccc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.19827148,16750 -111677,COc1ccc(NC(=O)/C=C/c2ccco2)cn1,0,0.6756715,946 -111680,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nncs1,0,0.23151104,14212 -111681,ClCc1ncc(-c2ccc(Cl)cc2)o1,0,0.90563124,54 -111687,O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1cccc(Br)c1,0,0.39521393,5871 -111695,c1ccc2c(c1)OCCOCCOCCO2,0,0.29266417,10179 -111696,O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.495715,3241 -111702,CN(C(=O)CSc1nnnn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.11464625,22469 -111725,CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,0,0.26589024,11804 -111785,CC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17334707,18619 -111791,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1,0,0.100894585,23044 -111796,O=C1CN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2N1,0,0.134682,21380 -111839,Cc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.18703689,17568 -111846,COc1ccc(C(=O)NN/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.42539605,4951 -111860,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)F)c3)cc2)nc(C)n1,0,0.48389107,3497 -111866,CCc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.2448803,13243 -111875,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc2ccccn12,0,0.21899194,15156 -111877,COc1ccc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc1,0,0.5117485,2939 -111926,Cc1c(Cl)cccc1NC(=S)NCC1COc2ccccc2O1,0,0.3895779,6059 -111933,O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1,0,0.61121106,1545 -111942,Cc1cccc(CSCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.12690179,21844 -111947,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1,0,0.15005246,20344 -111986,COCCn1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.27245212,11397 -111990,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O,0,0.18546195,17679 -111992,CCC(C)(C)NC(=O)COc1ccc(OCc2ccccc2)cc1,0,0.17660253,18377 -111994,COc1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1,0,0.31929234,8811 -112010,COCC(C)n1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.45926595,4033 -112022,Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1C,0,0.30850023,9329 -112045,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.44753897,4336 -112072,COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1,0,0.21649036,15329 -112079,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC1CCS(=O)(=O)C1,0,0.29697514,9955 -112081,CC1Cc2ccccc2N1CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.25879282,12256 -112129,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1,0,0.5726944,1965 -112145,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.22077142,15036 -112160,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1,0,0.12874739,21751 -112163,Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1,0,0.21597618,15372 -112173,CCCN(C(=O)c1cccc(F)c1)C1(C(=O)Nc2ccccc2)CCN(CC)CC1,0,0.2138947,15531 -112178,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)ccc1Cl,0,0.13481267,21367 -112191,C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1,0,0.3043726,9538 -112195,Cc1ccsc1/C=C/C(=O)O,0,0.54960877,2317 -112200,COc1cccc(OCC(=O)O)c1,0,0.20987459,15832 -112287,Cc1nnc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)[nH]c1=O,0,0.42576304,4934 -112352,COc1ccc(CCNC(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.20702046,16051 -112363,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,0,0.18380284,17823 -112366,N#CCOC(=O)c1c2c(nc3ccccc13)CCC2,0,0.41588455,5238 -112367,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.21449076,15478 -112370,CCOC(=O)c1cc(C#N)c(SCC(=O)O)[nH]c1=O,0,0.061981846,23873 -112427,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c(C)c1,0,0.14781532,20502 -112484,N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2,0,0.25442544,12572 -112496,COc1ccc(C(CNC(=O)c2cc(F)c(F)c(F)c2F)N2CCOCC2)cc1,0,0.207965,15970 -112535,CCOc1ccccc1N(C(=O)c1ccccc1Cl)C1=NC(C)(C)CS1,0,0.4841502,3489 -112544,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.21628846,15345 -112553,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.25809744,12296 -112558,Cc1ccc(F)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.2508254,12805 -112561,O=C(CN1CCCC1)Nc1cc(F)ccc1F,0,0.1844946,17761 -112563,COc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,0,0.2780581,11048 -112584,COc1ccc(CNC(=O)COC(=O)c2ccc(Br)cc2)cc1,0,0.2435272,13333 -112590,Cn1c(N)c(C(=O)COC(=O)CCc2ccccc2)c(=O)n(C)c1=O,0,0.109469175,22679 -112593,COc1ccc(COCC(O)CN(Cc2ccccc2)C(C)C)cc1OC,0,0.3758312,6503 -112618,O=C(COC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19514516,16949 -112619,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)o1,0,0.7001855,766 -112660,CSc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.697907,781 -112708,CCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1,0,0.63491744,1292 -112722,COc1cc(Cl)c(C)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1,0,0.3958572,5838 -112738,C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.22592366,14648 -112747,CCc1ccc2nc(N)sc2c1,0,0.35457227,7306 -112766,CS(=O)(=O)c1ccc(C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.15498038,20000 -112767,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)ccc1C,0,0.4351465,4676 -112806,Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3)[nH]c(=O)c2c1C,0,0.32175037,8685 -112823,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=C(C)C,0,0.18349187,17844 -112833,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(F)cccc1F,0,0.21488754,15446 -112843,Cc1ccc(SCC(=O)NC(=O)NC(C)C)c(C)c1,0,0.1700963,18866 -112859,COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.25423777,12582 -112862,O=C(Cn1c(CO)nc2ccccc21)NCCc1ccc(F)cc1,0,0.18267383,17904 -112921,Cc1cc(Br)ccc1SCC(=O)Nc1cccnc1,0,0.19958355,16649 -112940,Cc1ccccc1Nc1nc(Cl)c(C=O)s1,0,0.5063429,3041 -112957,COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1C,0,0.30716258,9388 -112959,COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.21460827,15469 -112977,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1,0,0.13833134,21146 -112978,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(F)c(F)c1F,0,0.18929815,17403 -112994,COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1C,0,0.26833197,11647 -113014,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)CC(NC(C)=O)c2ccccc2)c1,0,0.2018747,16461 -113034,COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1O,0,0.58452123,1821 -113035,CN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.25298226,12670 -113036,CN(CCO)CCOCCOc1cccc2ccccc12,0,0.2290613,14383 -113074,CC(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1,0,0.3199938,8772 -113077,O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16342807,19371 -113082,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.13977858,21038 -113107,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1,0,0.20029634,16582 -113135,CCOC(=O)NNS(=O)(=O)c1cc(Br)ccc1Br,0,0.2845885,10655 -113139,CN(C)c1cc[n+](/C(C(=S)Nc2ccc(SC(F)F)cc2)=C(/[O-])c2ccccc2)cc1,0,0.34841925,7553 -113154,COc1ccc(-c2[nH]ncc2-c2cscn2)c(O)c1,0,0.64211273,1224 -113173,Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)NN,0,0.2896661,10342 -113174,CC(C)(C)NC(=S)NNC(=O)c1cccc(Br)c1,0,0.2690626,11603 -113180,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.47089583,3758 -113193,Cc1cccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1,0,0.59297913,1721 -113220,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.45631796,4091 -113221,O=C(O)c1cc([N+](=O)[O-])cc2c1nnn2O,0,0.165765,19202 -113223,O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20455529,16229 -113227,CCCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.0865103,23458 -113238,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C2CCCC2)c1,0,0.22315945,14860 -113249,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.48534232,3454 -113256,Oc1ccc(/C=N/N2CCOCC2)c(O)c1O,0,0.49045575,3342 -113263,CCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.19165936,17226 -113277,C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.13977602,21039 -113286,Cc1nn(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1[N+](=O)[O-],0,0.1209866,22168 -113289,COc1ccc(N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1,0,0.204769,16217 -113292,C[C@@H](C(=O)Nc1nc2ccccc2s1)N1C(=O)C2CC=CCC2C1=O,0,0.22360782,14814 -113320,COCCn1c(SCc2ccccc2F)nc2ccccc2c1=O,0,0.20212883,16446 -113322,O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1,0,0.13151324,21569 -113331,CCC(CC)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.101465724,23021 -113363,NNC(=O)CCN1CCCCC1,0,0.26251015,12024 -113400,O=C(COC(=O)c1ccc2ccccc2c1O)NCC(F)(F)F,0,0.3049746,9511 -113403,Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)o1,0,0.16670136,19133 -113415,Cc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.22269171,14892 -113417,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2Br)n1,0,0.08453703,23504 -113421,O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1,0,0.155929,19932 -113434,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCCOc1cccc(Cl)c1,0,0.28079617,10906 -113439,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.42968777,4826 -113450,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(O)cc1,0,0.27489796,11252 -113451,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F,0,0.20010458,16600 -113465,O=C(COc1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1,0,0.15906978,19720 -113490,O=C(CSc1ncccn1)NCc1cccc(Cl)c1,0,0.24716237,13055 -113495,COc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1C(=O)O,0,0.06393659,23857 -113502,CN(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16620061,19174 -113505,Cc1cccc2nc(CSc3ncccc3C(=O)O)cn12,0,0.09353008,23285 -113514,CCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C1CCCCC1,0,0.09722499,23170 -113525,C/C(=N\Nc1ccc(F)cc1F)c1ccccc1O,0,0.65684366,1100 -113529,O=C(O)CCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(Br)cc2)n1,0,0.36779237,6796 -113534,CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1,0,0.15286206,20150 -113580,O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.4386373,4567 -113598,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccco2)c1,0,0.24986897,12872 -113624,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.11559984,22430 -113627,O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccccc1OC(F)F,0,0.27763695,11075 -113637,Cc1nc2ccccc2n1CC(=O)OCC(=O)NCc1ccccc1,0,0.1768939,18353 -113652,COc1ccc(C)cc1NC(=O)C(Sc1nnnn1C)c1ccccc1,0,0.44888204,4292 -113661,Nc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.15332589,20114 -113705,CC(=O)N(Cc1ccccc1)c1ccccc1C(=O)O,0,0.1776253,18287 -113706,CC(C)C(=O)NC(CC(=O)O)c1ccccc1,0,0.12819347,21779 -113721,O=C(O)c1cccc(N/N=C/c2ccc(F)c(F)c2)c1,0,0.30283013,9619 -113728,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1,0,0.5058807,3045 -113740,CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.49638137,3232 -113779,O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1,0,0.27302644,11357 -113784,COCCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C,0,0.13615686,21279 -113804,C/C=C/c1ccc(OCC(=O)OCC(=O)NC2CC2)c(OC)c1,0,0.092949,23294 -113815,N#CCc1c(C#N)c(N)nc(N2CCCC(CO)C2)c1C#N,0,0.27520952,11237 -113826,O=C(O)CCCCNS(=O)(=O)/C=C/c1ccccc1,0,0.23583382,13866 -113828,CCCn1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.2534694,12641 -113840,CN(C)S(=O)(=O)c1ccc(Cl)c(-c2nnc3n2CCCCC3)c1,0,0.09117501,23341 -113846,COc1ccc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)cc1,0,0.7393581,541 -113859,COc1ccc(N2C(=O)CC(NNC(=O)c3ccco3)C2=O)cc1,0,0.19987418,16622 -113860,O/C(=C\c1ccc2ccccc2n1)c1ccc(O)cc1O,0,0.8370124,179 -113877,COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.075424306,23699 -113881,CSCCC(NC(=O)c1cccc(C)c1)C(=O)O,0,0.121587,22134 -113888,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,0,0.1480221,20479 -113910,COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC,0,0.41953024,5135 -113929,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1,0,0.49140167,3318 -113931,CC(C)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(O)c(C(C)C)c1,0,0.29956988,9814 -113943,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.2553612,12496 -113949,CCCCC1=NN2CCS(=O)(=O)N=C2S1,0,0.2539687,12605 -113959,COc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)c([N+](=O)[O-])c1,0,0.17390518,18579 -113974,CCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1,0,0.091616064,23329 -113986,COC(=O)c1ccc(COc2ccccc2/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.3326719,8209 -114024,O=C(COC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.2689636,11613 -114048,COc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12178382,22120 -114050,O=C(CSc1nccc(=O)[nH]1)Nc1ccccc1Sc1ccccc1,0,0.20374899,16300 -114085,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccn2C)c1,0,0.20269872,16387 -114115,CC(OC(=O)c1cccnc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22497286,14701 -114180,CCCCC(CC)CNCC(O)c1ccccc1,0,0.2594557,12207 -114182,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCc2ccccc2)cc1,0,0.12486936,21955 -114183,COc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)cc1,0,0.22047494,15060 -114186,CC(C)CN(CC(C)C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.21997796,15093 -114202,CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1,0,0.20379111,16292 -114222,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.22941859,14353 -114233,CCOc1ccc(C(C)NC(=O)Cc2ccccc2F)cc1OCC,0,0.28707102,10501 -114262,CCN(CC)S(=O)(=O)c1ccc(=O)[nH]c1,0,0.21333307,15582 -114267,Cc1ccc(NC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N(C)C,0,0.1681427,19017 -114280,N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.16380793,19351 -114281,COc1ccc(/C=C/C(=O)NC(CCSC)C(=O)O)cc1,0,0.24913205,12920 -114283,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccco1,0,0.41475406,5266 -114344,O=C(O)CNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.11327015,22528 -114346,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1,0,0.08684673,23446 -114351,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.20603836,16128 -114354,CCO/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21,0,0.69418913,806 -114359,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NCC1CCCO1,0,0.30250522,9642 -114371,CC(=O)c1cccc(NC(=O)[C@@H](NC(N)=O)C(C)C)c1,0,0.16440602,19306 -114384,C/C=C/c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1,0,0.26838046,11644 -114386,O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccco1,0,0.29727075,9934 -114400,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1,0,0.5518716,2288 -114428,Cc1cnc(C(=O)Oc2c(C)ccc(C)c2C)cn1,0,0.48767653,3403 -114436,O=S(=O)(/C=C/c1ccccc1)Nc1ccc(F)cc1,0,0.4270261,4900 -114454,O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1,0,0.117783464,22315 -114462,Cc1cc(C)n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2n1,0,0.16260917,19445 -114464,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17276904,18660 -114473,CCN1CCc2nc(NC(=O)c3cc(F)c(F)cc3Cl)sc2C1,0,0.5064708,3036 -114510,CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1,0,0.25463107,12553 -114511,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)cs2)cc1,0,0.41952756,5136 -114537,FC(F)(F)c1ccccc1/C=N/Nc1ccccn1,0,0.622773,1416 -114541,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1,0,0.20729026,16025 -114550,Cc1n[nH]c(C)c1Sc1ccccc1N,0,0.41121167,5363 -114567,Cn1ncnc1SCc1cn2cccnc2n1,0,0.21590416,15376 -114569,CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O,0,0.3712487,6660 -114577,COc1cccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)c1,0,0.14496888,20698 -114593,CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,0,0.50360435,3081 -114621,COc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1,0,0.30358395,9569 -114629,CN(Cc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.19500986,16961 -114639,Cc1cc(C)nc(SC(C)CNS(=O)(=O)c2ccccc2)n1,0,0.29986206,9797 -114643,COc1cc(CC(=O)Nc2nc(C)cs2)cc(OC)c1OC,0,0.4241818,4981 -114650,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(C)on2)c1,0,0.24362916,13326 -114677,CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.11062079,22633 -114706,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccs2)c1,0,0.25046226,12824 -114730,O=C(NCC1CCCO1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.27569395,11204 -114733,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(O)cc1,0,0.7302874,585 -114752,O=C(O)CC(NS(=O)(=O)c1c(F)cc(F)cc1Br)c1ccccc1Cl,0,0.2279035,14489 -114756,CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1,0,0.22807191,14477 -114760,CCCCOCCCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20281693,16378 -114768,CC(C)CNC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.25260255,12697 -114794,O=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.15348482,20100 -114796,COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,0,0.21097875,15754 -114811,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N2CCCC2)cc1,0,0.23922774,13613 -114829,NS(=O)(=O)c1cccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1,0,0.17396665,18572 -114830,O=C(O)C(Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O,0,0.26123965,12097 -114832,Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N(C)C,0,0.42507187,4959 -114862,COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC,0,0.32649887,8461 -114867,O=S1(=O)N=C2CCCCCN2C(c2ccc(Br)cc2)N1,0,0.13970527,21045 -114904,CN(C)C(CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1cccs1,0,0.18242827,17925 -114905,Cc1cccc(-n2ccnc2SCC(=O)O)c1C,0,0.17611942,18419 -114925,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C(C)=O)c1,0,0.14139187,20942 -114929,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C,0,0.13857377,21127 -114934,O=C(O)c1ccccc1OCc1ccccc1Br,0,0.19070755,17307 -114946,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)C(C)C)c1,0,0.18427294,17779 -114966,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC(F)(F)F,0,0.16276856,19431 -114992,CCOC(=O)c1sc2nc(COC(=O)c3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.3978096,5779 -114994,COc1cc(CC(=O)NCC2COc3ccccc3O2)cc(OC)c1OC,0,0.510735,2957 -115045,O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)CCN1,0,0.19780713,16779 -115100,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1-c1ccc(F)cc1,0,0.14437021,20738 -115115,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1,0,0.08217833,23554 -115135,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)c1,0,0.1865001,17599 -115153,CCOc1ccc(N(CC(=O)NC2CCCC(C)C2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18484463,17729 -115180,COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.17611593,18420 -115193,Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21,0,0.31246334,9137 -115199,CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2=O,0,0.1937232,17056 -115209,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.28089252,10901 -115212,CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1,0,0.29142398,10241 -115255,CCSc1nnc(NC(=O)C2CCCCC2C(=O)OCC(F)(F)C(F)F)s1,0,0.16375825,19354 -115260,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2OC)cc1,0,0.18923216,17410 -115265,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.18592587,17638 -115288,Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1,0,0.13006754,21667 -115305,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c(OC)c1,0,0.31057632,9227 -115311,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc2n(C)c1=O,0,0.053709477,23926 -115331,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.39129266,5993 -115342,Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)nc1,0,0.27856487,11022 -115365,Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1,0,0.29264176,10183 -115370,CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1,0,0.11389959,22505 -115379,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCN1CCOCC1,0,0.13276547,21489 -115386,COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC,0,0.28176588,10847 -115416,COc1ccc(S(=O)(=O)N2CCN(C3CCCCCCC3)CC2)cc1,0,0.16549331,19217 -115417,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OCC)c1OCC,0,0.34927338,7522 -115455,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17043924,18840 -115481,CN1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1,0,0.2563116,12434 -115522,O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2,0,0.32219106,8662 -115539,CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.29255152,10190 -115540,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1,0,0.20796782,15969 -115549,CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1,0,0.17608048,18425 -115576,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1,0,0.16750316,19066 -115618,CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1-c1ccccc1OC,0,0.47889853,3595 -115626,CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2c(C)noc2C)cc1,1,0.33043727,8284 -115627,CCOc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.48615992,3438 -115630,CCC(=O)Oc1ccc(C2N(C(=O)CC)CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.16261184,19444 -115635,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(C)cc43)CC2)CC1,0,0.14686641,20574 -115643,COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.309319,9284 -115644,CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccc(OC)cc2)cc1,0,0.43369815,4714 -115665,COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.33160642,8250 -115670,CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=O,0,0.48992515,3358 -115788,CCCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.2607786,12133 -115794,O=C(COc1ccc(F)cc1Br)N1CCN(c2ncccn2)CC1,0,0.14640473,20594 -115795,Cc1ccc(NC(=O)CSc2ncccn2)c([N+](=O)[O-])c1,0,0.27109334,11480 -115824,CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.41973278,5130 -115834,COc1ccc(N2C(=O)CCC(C(=O)NCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.14964816,20362 -115837,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.12768126,21799 -115841,CSc1ncccc1C(=O)NCCc1ccc(Cl)cc1,0,0.23064195,14271 -115865,O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)ccc1F,0,0.2700287,11550 -115871,CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.22187047,14956 -115872,CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)n[nH]c1=O,0,0.13865857,21119 -115879,COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)cc1,0,0.3661601,6866 -115890,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccn2C)c1,0,0.12279023,22057 -115897,O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1,0,0.36274883,6998 -115970,CC1CCCC(C)N1C(=S)SCC(=O)O,0,0.124132305,21987 -115982,CCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0,0.17654729,18384 -115991,Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl,0,0.6112484,1544 -115998,COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1,0,0.18534188,17685 -116009,CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.25117958,12782 -116010,CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.19413432,17031 -116028,CCc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.35176563,7408 -116034,COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc(OC)c1OC,0,0.14808837,20474 -116050,CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1,0,0.3404506,7901 -116055,COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,0,0.28282678,10777 -116060,COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.09967932,23091 -116081,CC12CC(NC(=O)N1c1cccc(C(=O)N3CCN(c4ccccc4F)CC3)c1)c1ccccc1O2,0,0.1926939,17140 -116085,CSCCC1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,0,0.2079149,15976 -116100,Cc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.19548526,16927 -116102,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2CC,0,0.1476226,20521 -116177,COc1cc2c(cc1OC)C(C(=O)N1CCCC1)C(c1ccccc1F)N(C)C2=O,0,0.2709445,11489 -116189,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)cc1,0,0.23037829,14287 -116193,CCn1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccc(C)nc21,0,0.3005876,9750 -116204,COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1,0,0.3325146,8214 -116211,O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.22690898,14574 -116216,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC(C)C)ccc2N2CCOCC2)cc1,0,0.39051405,6027 -116235,CC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.09757202,23159 -116250,CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.3378532,7988 -116268,Cc1nnc(SCC(=O)NC(=O)NCCC(C)C)s1,0,0.154359,20038 -116289,CSCCC(NC(=O)c1ccccc1C)C(=O)O,0,0.10842937,22734 -116291,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1,0,0.18334624,17849 -116292,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.16693819,19109 -116293,O=C(Cc1c(F)cccc1Cl)Nc1cccc2ncccc12,0,0.5318067,2610 -116301,O=C(COc1nncc2ccccc12)NCC(F)(F)F,0,0.14312671,20834 -116335,C=CCNC(=O)COC(=O)c1nc2nccc(C)n2n1,0,0.11258919,22550 -116355,CC(C)=CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.3050585,9504 -116356,Cc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C,0,0.18567634,17660 -116359,COc1ccc(C(=O)NCc2ccccn2)cc1[N+](=O)[O-],0,0.24143347,13474 -116369,N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccccc1,0,0.19189298,17210 -116377,CCc1ccccc1N(C(C)=O)c1nc(CN=C=S)cs1,0,0.34787318,7572 -116438,Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C)c(=O)c2c1C,0,0.09388338,23273 -116457,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.28934768,10363 -116458,CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.76043344,430 -116475,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21,0,0.22254449,14902 -116562,NC(=O)NNC1=Nc2cccc3cccc1c23,0,0.29507315,10045 -116563,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(C(N)=O)c1C,0,0.10689748,22796 -116599,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.108326666,22735 -116612,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccc(O)c(OC)c1,0,0.17520292,18491 -116634,COc1ccc(CCN2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1,0,0.17564447,18466 -116652,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O,0,0.075525925,23696 -116678,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.17531566,18485 -116700,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.3319327,8239 -116735,N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N,0,0.2724695,11396 -116771,Cc1ccc2nc(SCC(=O)Nc3ncccn3)[nH]c2c1,0,0.21642187,15339 -116784,COc1ccccc1N1CCN(Cc2nc3ccccc3c(=O)n2CC(C)=O)CC1,0,0.4523123,4196 -116796,CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(OC)cc1OC,0,0.82813895,208 -116804,COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12,0,0.60251546,1632 -116881,Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br,0,0.083802,23518 -116884,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1,0,0.1863435,17608 -116915,CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1,0,0.8553634,135 -116924,Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)c2C)cc1,0,0.19607806,16887 -116925,O=C(NC1=NCCS1)c1ccc([N+](=O)[O-])cc1Cl,0,0.374113,6562 -116928,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.27196717,11427 -116930,N#CCC(=O)N1CCN(C=O)CC1,0,0.2824105,10803 -116951,CC(=O)Nc1ccccc1OCC(=O)NCC(F)(F)F,0,0.15471277,20015 -116975,O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.2295826,14340 -116978,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2CCc2ccccc2)c1,0,0.19382466,17049 -117045,NC(=O)C(=O)N/N=C/c1c[nH]c2ccc(Br)cc12,0,0.3916477,5987 -117063,COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O,0,0.43691504,4615 -117090,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C,0,0.29713795,9939 -117111,N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)C(N)=O,1,0.53744555,2522 -117136,C=CCNC(=S)Nc1ccc(C(N)=O)cc1,0,0.37744823,6444 -117141,CC(C)(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.33308434,8186 -117160,Cn1c(N)cc(-c2ccc(F)cc2)c(C#N)c1=O,0,0.58397734,1827 -117199,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC,0,0.21752414,15262 -117216,C=CCNC(=S)Nc1ccc(Cl)cc1F,0,0.3560531,7244 -117257,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1,0,0.8665708,114 -117275,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Br)o1,0,0.30019328,9781 -117286,CCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,1,0.67161125,990 -117317,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1,0,0.30737388,9381 -117328,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1,0,0.14461382,20721 -117329,O=C(O)c1ccccc1CSc1ncccc1C(=O)O,0,0.098581105,23132 -117331,CCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.25373143,12625 -117333,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.22246295,14911 -117347,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)no1,0,0.42293003,5022 -117358,CC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.3557638,7256 -117359,COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1,0,0.27016258,11534 -117367,CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1,0,0.12065763,22188 -117379,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1,0,0.23179728,14192 -117434,O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2,0,0.6324361,1319 -117441,CC(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.34061533,7889 -117448,O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2cccc3cccnc23)cc1,0,0.6237761,1404 -117483,CCNC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,0,0.28647155,10538 -117484,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.15655796,19881 -117519,CCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.2747977,11256 -117531,O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl,0,0.2778051,11061 -117533,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0,0.10444966,22899 -117552,COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.1700063,18871 -117592,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.2594066,12211 -117623,COc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)c3ccccc3n2)cc1OC,1,0.6794563,915 -117681,Cc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-],0,0.20234486,16427 -117682,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3[N+](=O)[O-])C(=O)C2C)cc1,0,0.12898901,21738 -117703,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1,0,0.15428942,20044 -117710,Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2)n1,0,0.3909476,6008 -117722,O=[N+]([O-])c1ccc(/C([O-])=C(/C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1,0,0.2721692,11420 -117752,COc1ccc(-c2csc(NC(=O)CSc3ncn[nH]3)n2)cc1OC,0,0.27334857,11336 -117757,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1,0,0.41581234,5239 -117758,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.18469237,17738 -117767,O=C(COC(=O)CNC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.101778634,23006 -117775,CC(=O)c1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.27651563,11141 -117777,O=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12,0,0.23553598,13887 -117802,COc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1OC,0,0.25901872,12238 -117813,Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1,1,0.54565465,2383 -117869,O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.21244983,15645 -117909,C#CCNC(=O)C1=C[C@@H](C)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.1161982,22396 -117937,O=C(Nc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.23674464,13808 -117959,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1,0,0.2265055,14603 -117960,NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.23617576,13848 -117966,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.25239474,12709 -117995,C#Cc1ccc([C@H]2C=C(C(=O)NC3CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.21406846,15511 -118000,CC(C)(C)[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCCCCO)C1,0,0.17862411,18212 -118001,C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.16302982,19403 -118025,C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.13268754,21499 -118032,NC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.23617576,13849 -118033,C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.125685,21915 -118047,C#CCNC(=O)C1=C[C@@H](C(C)(C)C)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.122159034,22103 -118074,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.21940532,15130 -118095,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(F)ccc1F,0,0.28996113,10326 -118108,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3Br)nc2c1,0,0.43560484,4661 -118109,Cn1c(N)c(C(=O)CSc2nc3ccccc3[nH]2)c(=O)n(C)c1=O,0,0.08964461,23378 -118131,COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.52047956,2773 -118157,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1,0,0.1762914,18404 -118173,CN(C(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1)c1ccccc1,0,0.18186061,17969 -118178,CCOC(=O)Nc1cc(NC(=O)OCC)c(C)nc1C,0,0.25750443,12341 -118199,NC1=NC2(CCCC2)N=C(Nc2ccccc2)N1,0,0.28805825,10445 -118201,CC(=O)Nc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1,0,0.2741584,11287 -118222,O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1,0,0.30394205,9554 -118250,C/C(=N\NC(=S)NC(C)C)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.5759504,1917 -118279,CC(C)c1ccc(N=C2N=C(N)c3ccccc32)cc1,0,0.51225615,2923 -118284,O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.10896483,22708 -118293,N#Cc1ccsc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.778409,363 -118323,Cc1ccc2nc(-c3ccc4c(c3)NC(=O)CO4)cn2c1,0,0.60675395,1584 -118327,O=C(COc1ccc(Br)cc1)Nc1nnc(-c2cccnc2)s1,0,0.22909129,14379 -118346,Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cccc1[N+](=O)[O-],0,0.65346324,1122 -118349,N#CC(c1nc2ccccc2nc1OCCO)S(=O)(=O)c1ccccc1,0,0.49130335,3319 -118407,CCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.11363287,22513 -118444,CS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.6395132,1254 -118485,Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1,0,0.34568635,7648 -118491,Cc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0,0.420071,5121 -118493,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,0,0.12609415,21889 -118498,Cc1nc(/C(=N/O)C(N)=O)cs1,0,0.21190974,15678 -118507,COCCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.7206872,643 -118517,O=[N+]([O-])c1ccc2c(OCc3nnc(-c4ccccc4Br)o3)ncnc2c1,0,0.6208254,1436 -118596,O=C(NCc1ccccn1)c1n[nH]c(=O)c2ccccc12,0,0.18824175,17475 -118598,Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1,0,0.6337461,1304 -118599,O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccccc1C(=O)O,0,0.23227718,14162 -118647,O=S(=O)(Nc1ccncc1Cl)c1cccc(Cl)c1Cl,0,0.36362886,6959 -118654,CC1CCc2sc(C(=O)N/N=C/c3ccc(O)cc3)cc2C1,0,0.75891435,433 -118661,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.27534947,11224 -118675,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C(N)=O)cc1,0,0.22829208,14453 -118677,COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC,0,0.22410843,14771 -118691,Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.11210244,22579 -118706,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1,0,0.6030225,1624 -118710,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,0,0.43172297,4780 -118729,COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1,0,0.50742453,3021 -118733,O=C1Nc2ccccc2/C1=N\N=C\c1ccc(O)c(O)c1,0,0.8400093,170 -118750,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.16638297,19159 -118763,Cc1ccc(NC(=O)COc2ncnc3cc([N+](=O)[O-])ccc23)cc1S(=O)(=O)N1CCOCC1,0,0.28703228,10503 -118776,O=C(O)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-],0,0.09952215,23097 -118815,COc1ccc2c(CC(=O)OCC(=O)NC(N)=O)coc2c1,0,0.1636431,19360 -118820,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(F)cc1F,0,0.34049228,7897 -118840,Oc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1,0,0.62721026,1380 -118866,C/C(=N\NC(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1O,1,0.70097244,761 -118886,C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccc(OC)cc2)c(O)c1,0,0.682894,894 -118887,N#CCc1nc2ccccc2c(=O)[nH]1,0,0.25738662,12355 -118894,Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1,0,0.21808936,15222 -118903,Cc1oc2ccc(OCc3c(F)cccc3Cl)cc2c1C(=O)O,0,0.46321434,3943 -118938,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21,0,0.10048959,23065 -118979,COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC,0,0.48238158,3526 -118981,O=C(COc1ccc([N+](=O)[O-])cc1)NCCc1nc2ccccc2[nH]1,0,0.2641919,11916 -119034,COc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(OC)c1,0,0.23792191,13723 -119038,Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1,0,0.88684076,81 -119049,COc1ccc(CN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1,0,0.46387064,3928 -119051,O=S(=O)(c1ccccc1)C1C2CCCC1C2Cl,0,0.30608746,9453 -119055,Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1,0,0.12062855,22190 -119066,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O,0,0.29748383,9921 -119079,O=C(O)CC(C(=O)Nc1ccc(F)cc1)C1CCCO1,0,0.1215165,22137 -119086,CCOC(=O)C(=O)N/N=C(/c1ccccc1)c1ccc(OC)cc1,0,0.39827982,5761 -119110,CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1OC,0,0.36199796,7022 -119113,CC(=O)CC(C)(C)NC(C)=S,0,0.20069239,16556 -119123,O=C(O)c1cccc(NC2=Nc3cccc4cccc2c34)c1,0,0.54647833,2364 -119135,Cc1ccc(O)c(CO)n1,0,0.26936826,11581 -119159,CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC,0,0.3948774,5877 -119168,CCOc1ccc2c(c1)nc(C)n2C,0,0.2951445,10041 -119179,COc1cc(/C(C)=N/NC(=O)CSc2nnc(C)s2)ccc1O,0,0.33705753,8021 -119183,COc1ccccc1CN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21,0,0.50360465,3080 -119188,COCC(=O)OCc1cc2cccc(C)c2[nH]c1=O,0,0.17440435,18540 -119211,O=c1c2ccccc2ncn1Cc1ccccc1,0,0.31503603,9018 -119234,N#CC12CCCCC1CC1CCCCC1(C#N)N2N,0,0.38296396,6265 -119242,Cc1ccc(S(=O)(=O)NNC(=O)c2ccoc2C)cc1,0,0.33720925,8017 -119250,COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O,0,0.31517985,9012 -119253,Cc1oc2ccc(OCc3ccc(F)cc3Cl)cc2c1C(=O)O,0,0.44198573,4478 -119260,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1O,0,0.61476946,1506 -119287,COc1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC,0,0.5603108,2146 -119291,O=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2ccccc2)cc1,0,0.35384724,7336 -119325,CCCCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,0,0.39121357,5997 -119329,O=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.56255066,2113 -119335,COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(OC)c1,0,0.3989018,5737 -119351,CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.25870377,12263 -119362,O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl,0,0.18292198,17883 -119416,Cc1ccc(C)c(N2N=C(C(=O)O)CCC2=O)c1,0,0.16387726,19343 -119426,CCc1nc(NCCO)c(C#N)c2c1CCCC2,0,0.48502588,3464 -119439,CC(C)c1nc2oc3c(=O)[nH]cnc3c2c2c1COC(C)(C)C2,0,0.6566775,1101 -119444,O=C(c1cc2cccc([N+](=O)[O-])c2oc1=O)N1CCOCC1,0,0.29444638,10080 -119449,CC1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1,0,0.5970644,1680 -119467,Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1C,0,0.6019754,1635 -119470,C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,0,0.060911436,23882 -119504,COC(=O)C(=C/C=C/c1ccco1)C(=O)OC,0,0.5639963,2094 -119508,CN(C)CC(O)CN(c1ccccc1)c1ccccc1,0,0.21434277,15489 -119523,CC(=O)c1cn(C)c(=O)c2ccccc12,0,0.26683342,11747 -119560,COc1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.3328287,8199 -119563,Cc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1,0,0.23190786,14185 -119569,C=CCn1c(O)c(C(CC)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.33442143,8132 -119582,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cnccn2)cc1,0,0.1287685,21748 -119589,COc1cccc(Nc2nc(N)nc(CCl)n2)c1,1,0.88775414,76 -119612,CCCCCc1n[nH]c2c1CCCC2,0,0.26000184,12172 -119626,Cc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3,0,0.26104668,12113 -119656,CC(=O)N1c2ccccc2C(C)=CC1(C)C,0,0.30232954,9655 -119667,CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.38389796,6234 -119677,CC/C(=N\NC(=O)Nc1nonc1N)c1ccc(OC)c(OC)c1,0,0.36670503,6840 -119685,O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccc(F)cc1,0,0.07910504,23622 -119699,CC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccccc1,0,0.21864508,15182 -119701,O=P(Nc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.43339714,4721 -119703,Clc1nc2c(ccc3ccccc32)[nH]1,0,0.60904646,1564 -119719,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1,0,0.16333954,19375 -119725,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1,0,0.10554868,22858 -119733,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCCc3ccccc32)c1OC,0,0.51639664,2848 -119764,COCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.25236982,12712 -119776,O=C(NCc1ccco1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1,1,0.46931964,3795 -119789,COc1ccc(C2c3sc(=O)[nH]c3SCC2C(N)=O)cc1,0,0.38770252,6110 -119804,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.08714643,23439 -119864,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1,0,0.25670612,12400 -119867,CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1,0,0.09864354,23130 -119868,C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.36097953,7055 -119877,Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c1,0,0.5339193,2577 -119881,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1O,0,0.36342844,6972 -119887,CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1,0,0.21819809,15214 -119924,COCCCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O,0,0.7408097,533 -119940,CC(C)Oc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1,0,0.27876687,11012 -119946,CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N,0,0.43864122,4566 -119950,CCCCn1c(=NC(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21,1,0.9538374,13 -119957,O=C(O)CCSC(=S)N1CCOCC1,0,0.10211627,22991 -119958,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2scc(-c3ccccc3)n12,0,0.49309504,3289 -119969,CN(C)C(=O)C1CC(=O)OC12CCCCC2,0,0.20863095,15928 -119973,O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccco1,0,0.17220004,18712 -120003,CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12,0,0.54252446,2441 -120032,O=C(c1ccccc1F)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,0,0.19605207,16890 -120054,CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(OC)cc1,0,0.3775724,6440 -120057,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccc(C(F)(F)F)cc2)=NO1,0,0.31808293,8860 -120065,C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1,0,0.3600589,7091 -120074,COC(=O)/C(C#N)=C(/Nc1ccc(F)c(Cl)c1)C(F)(F)F,0,0.3248387,8532 -120094,CCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F,0,0.2380352,13714 -120141,COc1ccc(-c2nc3n(c2C)Cc2ccccc2-3)cc1,0,0.4692937,3796 -120167,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(N)=O,0,0.27619052,11168 -120182,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1,0,0.17370537,18598 -120205,Fc1cnc(Cl)nc1N1CCN(c2ccccc2)CC1,0,0.28333476,10744 -120210,Cc1ccc2c(c1)C(=O)CC1(CCCC1)O2,0,0.37037218,6701 -120217,Oc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.26625508,11780 -120227,COc1cc(OC)c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]c2c1,1,0.8635402,124 -120230,CC(C)N(C1=CC(=O)OC12CCCCC2)C(C)C,0,0.22912359,14378 -120248,CSCC[C@H](NC(=O)Nc1ccccc1C)C(=O)O,0,0.104292944,22909 -120265,CC(C)c1ccc(OCC(=O)NNC(=O)c2cnccn2)cc1,0,0.20692138,16057 -120296,Cc1sc2ncnc(N)c2c1C,0,0.4549106,4125 -120336,Cc1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)nc1,0,0.69142264,826 -120386,Cc1nc2cc3c(cc2s1)OCO3,0,0.4257763,4933 -120399,CC(O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C,0,0.18006456,18103 -120402,CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cn1,0,0.30223995,9659 -120408,COc1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1OC,0,0.70501405,737 -120414,COc1c(O)cnn(-c2ccccc2)c1=O,0,0.2677467,11687 -120429,NC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.09597782,23215 -120431,Cc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(C)C)o1,0,0.17921056,18170 -120439,CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.19481139,16975 -120491,CCCCCn1c(=O)c(C(=O)OCC)c(Cl)c2ccccc21,0,0.34206745,7819 -120511,CCCCCCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21,0,0.18467827,17739 -120517,CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O,0,0.21936922,15132 -120535,CC(=C\C(=O)O)/C(=C/c1ccco1)C(=O)O,0,0.4032368,5597 -120569,CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.17370346,18599 -120587,CCOC(=O)CC1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O,0,0.49093693,3330 -120592,C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1,0,0.435608,4660 -120596,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(=O)[nH]c2)c1,0,0.24474056,13254 -120613,CCN(CC)C(=N)/C(C#N)=N/Nc1ccccc1,0,0.36405385,6945 -120614,C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1,0,0.10822365,22741 -120635,COCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O,0,0.2155782,15399 -120674,CCn1c(O)c(N=Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21,0,0.38034558,6348 -120680,CC(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCC(C)C,0,0.12888551,21743 -120681,C/C(=N\NP(=S)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O,0,0.6865203,863 -120700,C=CCC(CC(O)COCCC)C(=O)NNC(=S)Nc1ccccc1,0,0.27332723,11339 -120716,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1C,0,0.28018484,10946 -120724,CN1CCc2c(sc(/N=C/c3cc(C(C)(C)C)ccc3O)c2C#N)C1,0,0.70133996,759 -120740,Cc1ccc(SCc2cn3c(C)cc(C)nc3n2)cc1,0,0.3328805,8194 -120760,Cc1c(NC(=S)NNC(=O)CCC(=O)O)c(=O)n(-c2ccccc2)n1C,0,0.07569017,23694 -120764,O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1,0,0.3567888,7212 -120769,CCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1,0,0.2634165,11969 -120786,COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1,0,0.69418705,807 -120792,CCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O,0,0.13134055,21576 -120822,Cc1ccc(C(=O)O/N=C2/CC3CCC2(C)[C@@]3(C)CBr)cc1,0,0.29340708,10141 -120824,CCNC(=O)Nc1cc(OC)c(OC)cc1C(=O)O,0,0.116344914,22387 -120850,CCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O,0,0.18019006,18094 -120854,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.15572888,19951 -120876,O=C(COc1ccc(F)cc1)c1c(O)cc(O)cc1O,0,0.42823067,4867 -120878,Cn1c(=O)[nH]c2ncccc21,0,0.22211137,14939 -120889,COc1ccc(/C=N\NC(=O)C2COc3ccccc3O2)cc1O,0,0.70094055,762 -120893,O=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1,0,0.3231075,8609 -120896,CCCCNc1ccc(C(=O)O)cc1,0,0.23342596,14073 -120926,Cc1ccccc1C(=O)NNC(=O)/C=C\C(=O)O,0,0.31755608,8886 -120945,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2cccc(C)c2)cc1,0,0.2876527,10464 -120953,COc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC,0,0.1418993,20911 -120954,C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.3026617,9633 -120959,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1,0,0.17872465,18203 -120982,COCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCOC,0,0.13569473,21309 -120983,Cc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.23718601,13769 -120999,CCC(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.3016377,9694 -121003,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.3478513,7573 -121038,COC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O,0,0.87866485,94 -121117,O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.41614336,5230 -121136,Cc1ccc(-c2nnc(SCC(=O)NC3CC3)n2N)cc1,0,0.16802965,19026 -121150,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.16035089,19605 -121187,Cc1ccc(C)c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)c1,0,0.31491673,9024 -121203,Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1,0,0.30902615,9301 -121206,N#C/C(C(N)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1,0,0.46396142,3925 -121211,CC(=O)Nc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1,0,0.15895864,19725 -121257,CCCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.13462663,21384 -121271,CCOc1ccc(N2CC(C(=O)N/N=C/c3sccc3C)CC2=O)cc1,0,0.5346305,2560 -121315,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1,0,0.19322495,17101 -121317,Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-],0,0.17173426,18754 -121322,CCOC(=O)c1c(C)[nH]c(N=Nc2cc(C(=O)O)cc(C(=O)O)c2)c1C,0,0.26876655,11626 -121327,O=C1C(=O)N(c2ccc(O)cc2)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1,0,0.32416388,8559 -121334,CCCCN(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O,0,0.22194661,14949 -121339,COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1,0,0.15543634,19973 -121389,CC(/C=N/NC(=O)Cn1nnc(N)n1)=C\c1ccc(C(C)C)cc1,0,0.54642004,2365 -121397,COc1ccc(/C=N/n2cnnc2)cc1Br,0,0.22517282,14688 -121419,COc1cccc(C2C([N+](=O)[O-])=C(N)Oc3cc(C)oc(=O)c32)c1,0,0.41016498,5404 -121424,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2cccc(F)c2)o1,0,0.06525776,23846 -121425,CC1(C)C(=O)OC(/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)C1=O,0,0.6058509,1595 -121444,Cc1cc(N2CCN(C)CC2)nc(-c2ccccc2O)n1,0,0.29700288,9950 -121483,COc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1OC,0,0.6773513,934 -121541,Cc1ccc(NCC(=O)N/N=C/c2cccn2C)cc1,0,0.3942768,5898 -121544,CC(=O)n1cc(N(C(=O)CCl)c2ccc(Cl)cc2)c2ccccc21,1,0.88664407,82 -121558,COC(=O)C(NC(C)=O)(Nc1cc(C)ccn1)C(F)(F)F,0,0.28471825,10649 -121560,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)NCCO)cc3)c2c1,0,0.75436455,461 -121608,CC(=O)NCCCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,0,0.07270555,23743 -121612,O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1,0,0.34374955,7748 -121661,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccco2)s1,0,0.24247845,13399 -121663,Cc1oc(C)c(C(=O)O)c1C(=O)O,0,0.16414501,19327 -121694,CCC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O,0,0.19339561,17085 -121705,C/C(CC(C)C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.35266203,7376 -121729,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2nc[nH]c2c1,0,0.7028936,751 -121743,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C(F)(F)F)cc1,1,0.75855005,436 -121755,Cc1cc(Cl)nc(-c2ccccc2O)n1,0,0.43502483,4678 -121756,CC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2,0,0.5075278,3019 -121778,COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC,0,0.635894,1283 -121795,COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1OC,0,0.14095214,20983 -121796,O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccnc1,0,0.13915387,21084 -121803,CCCN1C=CC(=CC=C(C#N)C#N)C=C1,0,0.43132442,4790 -121805,COc1cc(SC)ccc1C(=O)NCCN1CCOCC1,0,0.21652138,15327 -121825,O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCN(c2ncccn2)CC1,0,0.16226068,19475 -121839,COc1ccccc1-c1c(-c2ccc(O)cc2O)n[nH]c1C(F)(F)F,0,0.7690916,396 -121859,Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,0,0.7164469,671 -121877,CC(C)(O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.1541454,20054 -121879,COc1ccc(N(C=O)C(=S)SC)cc1,0,0.5625049,2115 -121892,CCN(CC)c1ccc(/C=N\NC(=O)c2cccc3cc[nH]c23)cc1,1,0.8761822,97 -121895,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C)o1,0,0.4946658,3260 -121899,Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1,0,0.28117982,10880 -121917,COC(=O)/C=C1/SC(=NC(=O)c2ccc(F)cc2)NC1=O,0,0.5001645,3147 -121939,CCNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.08825989,23416 -121943,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)CCl)CC2)=C(O)C1,0,0.1667907,19124 -121948,Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1,1,0.6170806,1476 -121963,C/C(=N\NC(=O)c1ccncc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26693255,11740 -121973,COc1ccc(CNc2ncnc3c2[nH]c2cc(OC)c(OC)cc23)cc1,0,0.59348375,1715 -121977,O=[N+]([O-])c1ccc2c(c1)nc1n2CCSC1,0,0.3173046,8905 -122042,CC(C)c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1,0,0.5341159,2573 -122072,CCCn1nc(NC(=O)C2CCCO2)c2cc3cccc(C)c3nc21,1,0.8371314,178 -122075,COc1cc(C=O)ccc1Oc1nnnn1-c1ccccc1,0,0.5531205,2270 -122084,CC(=O)Nc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,0,0.200103,16601 -122088,CCCCn1c(O)c(C(C)=NCc2ccco2)c(=O)[nH]c1=O,0,0.20234835,16426 -122099,CC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCOCCO2,0,0.46278885,3952 -122133,C=CCN1C(=O)C(C)NC1=S,0,0.21152896,15709 -122155,Cc1ccc2nc(-c3ccccc3)cc(C(=O)NCC3CCCO3)c2c1,0,0.4485902,4303 -122156,CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1,0,0.16190243,19501 -122169,COc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1OC,0,0.6174473,1472 -122174,Cc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)cc1,0,0.5927431,1726 -122214,COc1ccc2c(c1)c(C(=O)N/N=C/c1cccc(Br)c1)c(C)n2C,0,0.55290854,2272 -122224,CCCCCCN1C=CC=C/C1=C\C=C(C#N)C#N,0,0.37454334,6548 -122230,CN(C)C(=S)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.377585,6439 -122318,CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccccc2F)n[nH]1,0,0.34313214,7778 -122331,COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(N)=O)cc2)n1,0,0.29256895,10188 -122379,O=C(/C=C/c1ccco1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,1,0.50257295,3105 -122417,CC(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1,0,0.5084914,2997 -122431,CC(=O)N1c2ccccc2C(CBr)=CC1(C)C,0,0.22428896,14756 -122442,C=CCn1c(O)c(C(CC)=NCCN2CCN(C(=S)NC)CC2)c(=O)[nH]c1=O,0,0.11991839,22216 -122478,Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)cc1,0,0.502492,3109 -122497,Cc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C,0,0.74293894,522 -122498,Cc1ccc(Nc2nc(N)nc(CCl)n2)c(C)c1,0,0.7805417,352 -122499,COc1ccc(C2CC(c3ccc(F)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1,0,0.34050092,7895 -122504,C=CCn1c(O)c(C(CC)=Nc2ccc3c(c2)CCC3)c(=O)[nH]c1=O,0,0.30692035,9400 -122505,CC(=O)c1c(COC(=O)c2cccc(C)c2)nc2ccccc2[n+]1[O-],0,0.42207155,5057 -122506,Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)n1,0,0.16358829,19364 -122510,CC(=NCCc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.26236507,12032 -122519,COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC,0,0.854819,137 -122536,C/C(=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1cccs1,0,0.35134247,7435 -122539,CCCCC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.6067469,1585 -122540,COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1,0,0.48413193,3490 -122570,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1,0,0.35783473,7168 -122574,COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC,0,0.76162314,426 -122575,CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1,1,0.3900436,6041 -122583,Cc1nn(-c2ccccn2)c(N)c1N=O,0,0.3823167,6286 -122616,Cc1ccccc1CSc1nnc(-c2ccccn2)n1C,0,0.34779525,7576 -122617,CC12CCC(C(=O)O)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C,0,0.21193404,15677 -122623,COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O,0,0.4079647,5469 -122638,COc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1,0,0.21544518,15410 -122643,CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1,0,0.4317408,4779 -122679,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl,0,0.40799338,5466 -122789,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(N)cc1,0,0.31263503,9131 -122822,CC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1,0,0.13458745,21389 -122828,CCOC(=O)Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,0,0.20254292,16408 -122859,Cc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c(C)n1Cc1ccccc1,0,0.2677172,11691 -122877,COc1ccc(/C=C/c2nnc(NC(C)=O)s2)cc1,0,0.5641675,2092 -122882,CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O,0,0.6817473,901 -122896,NC(N)=NC1=NC(=O)C(Cc2ccccc2Cl)S1,0,0.20837072,15947 -122902,COc1ccc2nc(SC)cc(C)c2c1,0,0.5253704,2699 -122909,Cc1ccc(NC(=O)CC2SCCNC2=O)cc1[N+](=O)[O-],0,0.27445495,11274 -122941,Cc1ccc2oc(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)c2c1,0,0.63589555,1282 -122962,CCN(CC)CCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N,0,0.3954154,5856 -122968,Cc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2cc2ccccc21,1,0.74863726,494 -122982,S=C1NCN(Cc2ccccc2)CN1,0,0.2565344,12415 -122991,COc1ccccc1CC(=O)O/N=C(\N)c1ccccn1,0,0.30303088,9607 -123009,CC(C)n1c(O)c(C=NCc2ccccc2)c(=O)[nH]c1=S,0,0.17234102,18693 -123020,CC(=O)Cc1ccc(OC(C)C)cc1,0,0.25650394,12417 -123057,CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3,0,0.21533178,15417 -123059,NC1=C(Br)C(=O)c2ccccc2C1=O,0,0.7801206,357 -123066,CNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1cccc(F)c1,1,0.22054966,15052 -123068,Cc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1,0,0.50670886,3032 -123069,C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.61075145,1549 -123076,COc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.48001084,3572 -123091,COc1ccccc1Nc1nc(NCCC(C)C)nc(N)c1[N+](=O)[O-],0,0.5713591,1982 -123106,COc1ccc(OCCCC(=O)Nc2nccs2)cc1,0,0.21591927,15375 -123124,CC(=O)Oc1ccc(/C=C2/CCc3ccccc3C2=O)cc1,0,0.73709816,555 -123133,CCc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,0,0.23970637,13577 -123139,COC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,0,0.50000215,3150 -123158,Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1ccccc1F,0,0.53546786,2552 -123197,CCC(=NCc1cccnc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O,0,0.30814558,9347 -123204,COc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1,0,0.110221505,22643 -123236,Cn1c(O)c(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c(=O)n(C)c1=O,0,0.5392285,2491 -123238,COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,0,0.35022783,7478 -123241,CCN(CC)C(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2,0,0.3446157,7701 -123257,C=CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC,0,0.14366646,20801 -123265,CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1,0,0.2224215,14914 -123277,Cc1ccc(C(CC(=O)NCCCN(C)C)c2ccc(OC(C)C)cc2)cc1,0,0.32813242,8390 -123302,Cc1ccc(-n2c(O)c(C=NC3CCS(=O)(=O)C3)c3ccccc3c2=O)c(C)c1,0,0.51333845,2902 -123306,Cc1cc(NC(=O)C(Cl)(Cl)Cl)no1,0,0.26585278,11808 -123311,CN(C)CCCn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3,0,0.48821807,3393 -123312,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1,0,0.46501467,3898 -123314,CN(C)CCCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3,0,0.7187117,661 -123317,Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccc(F)cc2)cc1,0,0.46279535,3951 -123321,COc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.34528717,7672 -123325,CCC(C(=O)O)N1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S,0,0.6377708,1272 -123342,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.11395366,22502 -123345,CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1,0,0.37541476,6517 -123346,CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc(OCC)c1OCC,0,0.26935297,11582 -123348,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1,0,0.38490206,6193 -123364,COC(=O)[C@H](C)NC(=O)Nc1cccc(Br)c1,0,0.17307425,18641 -123375,O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.44523954,4398 -123387,CCn1c(NC(=O)c2ccccc2F)c(-c2cccs2)c(=O)c2ccccc21,0,0.58155465,1855 -123398,COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1,0,0.43477753,4683 -123415,CCOc1ccc(CC(=O)NNC(=O)/C=C/C(=O)O)cc1,0,0.31291607,9117 -123417,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0,0.49109662,3324 -123421,O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1,0,0.42562252,4942 -123455,CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1,1,0.8525871,144 -123456,O=C(O)c1cncc(Br)c1,0,0.14083305,20987 -123470,c1ccc(CSc2nc3ncncc3[nH]2)cc1,0,0.11139173,22603 -123472,O=C(c1ccccc1)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,0,0.5256407,2695 -123473,Nc1ccccc1[As](=O)(O)c1ccccc1,0,0.32314116,8607 -123518,Cn1ncc2c(Nc3ccccc3Cl)nc(Nc3ccccc3Cl)nc21,0,0.81327945,248 -123525,CC(=O)NC1(C(=O)O)CCCC1,0,0.31037584,9230 -123584,C=CCNC(=O)C1COc2ccccc2O1,0,0.22221789,14931 -123597,O=[As](O)(O)c1cccnc1,0,0.2851401,10626 -123615,Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2,0,0.7456437,509 -123618,CCCNC(=O)c1ccc(S(N)(=O)=O)cc1,0,0.27632016,11155 -123626,CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.13197069,21538 -123636,O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.47012782,3777 -123665,CC(C)NC(=O)Nc1cccc(Cl)c1,0,0.2366424,13813 -123674,O=C(O)c1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.12693115,21842 -123681,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc(C#N)cc1,0,0.43847725,4575 -123712,Cc1cc(C)c(N)c(C(=O)O)c1,0,0.18525606,17691 -123721,Cc1cccc(C)c1NC(=O)NCc1ccco1,0,0.28449705,10663 -123728,CCC(CC)NCCOC(=O)c1ccc([N+](=O)[O-])cc1,0,0.27344626,11328 -123767,COc1cc(C(O)c2nc3ccccc3s2)cc(OC)c1OC,0,0.73810804,548 -123773,OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2)CC1,0,0.3854131,6177 -123819,CCCCOc1ccc(OC(=O)Nc2cc(Cl)ccc2OC)cc1,0,0.3437054,7752 -123854,Cc1ccc(C)c(C(=O)CCC(=O)O)c1,0,0.122519694,22077 -123893,O=[N+]([O-])c1cccnc1Oc1cccnc1,0,0.2224809,14910 -123931,C#CCCOC(=O)Nc1ccccc1,0,0.31112856,9198 -123963,COc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.38243264,6284 -123967,Cc1cc(NC(=O)Nc2cc(Cl)ccc2C)no1,0,0.32575002,8499 -123968,OCn1c2ccccc2c2ccccc21,0,0.5540847,2254 -123992,COc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.43667805,4620 -124034,COc1cccc(/C=C2\CCc3ccccc3C2=O)c1,0,0.74042135,535 -124040,COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O,0,0.7208246,640 -124080,NC(=O)CCC(C(=O)O)N1C(=O)c2ccc(O)cc2C1=O,0,0.15442675,20033 -124088,CCCOC(=O)Nc1ccc([As](=O)(O)O)cc1NC(=O)OCCC,0,0.137591,21188 -124103,O=C(NCC1CC1)NC(=O)c1c(F)cccc1Cl,0,0.23269236,14124 -124115,CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.16145085,19531 -124116,OCc1nnn(-c2ccccc2)c1CO,0,0.19903357,16695 -124149,Cc1cccc2cc3cccc(C)c3nc12,0,0.68089306,906 -124157,Oc1cccc2cnccc12,0,0.27522746,11235 -124171,Oc1cc(-n2cccn2)c(O)cc1-n1cccn1,0,0.39751625,5789 -124182,O=[N+]([O-])c1ccccc1NCc1c(O)ccc2ccccc12,0,0.5909289,1754 -124185,Oc1ccccc1Nc1ccccn1,0,0.24878074,12947 -124187,COc1ccc(NC(=O)CC(C)=O)c(OC)c1,0,0.13477664,21370 -124188,CCC/C(C)=C/c1ccc(CC)cn1,0,0.38459167,6205 -124267,N#Cc1cnn(-c2cccc(Cl)c2)c1-n1cccc1,0,0.39432922,5894 -124291,O=c1c2ccccc2ncn1-c1ccc(Cl)cc1,0,0.5103642,2965 -124293,CN(C)S(=O)(=O)c1ccccc1N=C=S,0,0.3466112,7619 -124343,CC(C)CNC(=O)CCc1nc(-c2ccccc2)no1,0,0.12561011,21918 -124345,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccc(Br)cc2)cc1,0,0.45786366,4064 -124346,CCC(C)[C@H](NC(=O)NCc1cccnc1)C(=O)OC,0,0.13715686,21214 -124367,O=C(c1nc2ccccc2[nH]1)c1ccccc1[N+](=O)[O-],0,0.66843784,1011 -124376,CCOC(=O)NNC(=O)CCn1c2c(c3ccccc31)CCCC2,0,0.206272,16110 -124453,Nc1c(C(=O)[O-])sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c12,0,0.8443333,161 -124455,CCCc1nnc(NC(=O)C(=O)NCCN(CC)CC)s1,0,0.116466306,22380 -124466,CCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.48895267,3382 -124504,COc1ccc(/C=N/NC(=O)CCn2nnc3ccccc32)cc1,0,0.5116569,2943 -124507,Cc1ccc(-c2c[n+](=O)c3c(n2[O-])CCC3)cc1,0,0.3347923,8114 -124521,O=C1ON=C(c2ccccc2)/C1=C\c1ccco1,0,0.58706313,1792 -124526,CCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1,0,0.2748072,11255 -124532,CN(C)c1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1,0,0.55799025,2193 -124551,CCCCC(=O)N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O,0,0.41494477,5260 -124577,CCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)OC,0,0.14553674,20656 -124586,COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1,0,0.30282742,9620 -124588,COc1ccccc1Oc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.40970403,5415 -124634,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.3873472,6120 -124641,COc1ccc(NC(=O)N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1,0,0.22240075,14915 -124643,Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCC3,0,0.4165982,5219 -124649,Cc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1,0,0.47357932,3700 -124668,OCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.5643307,2089 -124670,COc1ccc2nc(/C=N/NC(=O)CCCCCNC(=O)OC(C)(C)C)ccc2c1,0,0.41382274,5287 -124721,COc1cccc(C2=CC(c3ccc(OC)c(OC)c3)NC(=S)N2)c1,0,0.7028036,752 -124733,O=C1NCCCC1C(=O)N/N=C/c1ccc(Cl)cc1,0,0.41009605,5406 -124743,NC(=O)NC1NC(=O)NC1=O,0,0.12875246,21750 -124750,Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.83930117,172 -124793,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.2710723,11482 -124800,COc1ccc2nc(/C=N/NC(=O)CCNC(=O)OC(C)(C)C)ccc2c1,0,0.38365334,6240 -124805,CC/C(=N\N1CCCCC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.24019103,13545 -124820,CCC(=NCc1cc(OC)cc(OC)c1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.40828156,5453 -124824,CCCCOc1ccc(/C=N/NC(=O)C2CCCNC2=O)cc1,0,0.38435113,6218 -124825,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl,0,0.26311114,11990 -124828,CCC(=NCc1cccnc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.26170918,12079 -124838,Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1,0,0.31761324,8883 -124877,CC/C(=N\Nc1ccccc1)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.35394067,7332 -124878,Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1,0,0.57508314,1928 -124880,C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.33733562,8011 -124881,CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1cccc2nccnc12,0,0.20059867,16562 -124890,COc1ccc(OC)c(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c1,0,0.7807287,350 -124945,CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)cc1=O,0,0.17725357,18313 -124956,Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1,0,0.17945293,18156 -124982,NNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1,0,0.30809754,9351 -124986,Oc1ccc2ccc3[nH]cnc3c2c1,0,0.6456594,1193 -125018,CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccccc3)C2=O)cc1,0,0.21844259,15195 -125021,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccccc2F)o1,0,0.47438127,3677 -125073,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0,0.21533611,15416 -125100,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.3205353,8748 -125129,O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccncc1,0,0.43915343,4555 -125147,NC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.52648574,2681 -125174,CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1,0,0.48981586,3361 -125192,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.35748136,7185 -125193,COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@@H]21,0,0.32617068,8478 -125195,COc1ccc2nc(Cl)cc(Cl)c2c1,0,0.5778844,1894 -125209,COc1cc(/C=N/n2nnnc2N)cc(OC)c1OC,0,0.35834453,7152 -125210,COc1ccc(/C=N/n2nnnc2N)cc1OC,0,0.20055296,16568 -125216,O=C1CNC(=S)N1c1nc2ccccc2s1,0,0.32312313,8608 -125232,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccc2Cl)c1,0,0.30250147,9643 -125233,COc1cc(OC)cc(C(=O)Nn2cnnc2)c1,0,0.25564298,12481 -125244,Fc1ccc(CSc2nnc(-c3ccco3)o2)cc1,0,0.20788896,15978 -125258,Fc1ccc(-c2csc(N3CCOCC3)n2)cc1,0,0.25320184,12652 -125276,CN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1,0,0.1178696,22311 -125283,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc(O)cc1=O,0,0.2075913,16001 -125286,Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O,0,0.21033485,15804 -125287,COCCn1c(-c2ccc(F)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.27973357,10974 -125296,CCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1C,0,0.42241645,5042 -125301,OCCNc1cc(Cl)ncn1,0,0.24074095,13515 -125303,Nc1nnc(Cc2ccc(F)cc2)s1,0,0.21262549,15635 -125317,CC1CCN(C2CCN(C(=O)c3ccccc3F)CC2)CC1,0,0.17324573,18625 -125332,CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,0,0.7409705,532 -125338,COC(=O)c1ccc(Cn2nc([N+](=O)[O-])c(Br)c2C)cc1,0,0.3429092,7787 -125350,Cn1c(O)c(C=NCCN2CCOCC2)c(=O)n(C)c1=S,0,0.09752988,23162 -125366,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br,0,0.34936276,7519 -125368,COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(C)=O)cc1,1,0.44020522,4529 -125370,CCN(CC)CC(=O)Nc1ccc(C)cc1C(=O)c1ccccc1,0,0.2682362,11651 -125373,Cn1c(CN2CCN(CCO)CC2)c(C#N)c2ccccc21,0,0.37427607,6558 -125382,O=C(N/N=C/c1ccc(Br)s1)c1ccco1,0,0.4744165,3674 -125385,COc1cccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.14838244,20455 -125406,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0.22802457,14481 -125411,COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2ccco2)nc1C,0,0.22588424,14650 -125421,COc1ccc(Cn2cc(F)c(=O)n(C)c2=O)cc1[N+](=O)[O-],0,0.2896556,10343 -125438,CN(C)CCNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3,0,0.64731294,1178 -125456,C=CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.37010399,6710 -125470,COc1cc(Cl)c(CC(=O)c2c[nH]c3ccccc23)cc1OC,0,0.631012,1339 -125513,COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O,0,0.47566074,3649 -125558,Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.49014017,3352 -125583,N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1,0,0.17735091,18308 -125584,O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1,0,0.46679527,3855 -125600,CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O,0,0.34765992,7580 -125607,CCCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1,0,0.20248616,16412 -125617,Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1Cc1ccccc1,0,0.18725877,17548 -125639,C/C(=N\NC(=O)CCc1c(C)n[nH]c1C)c1ccc([N+](=O)[O-])cc1,0,0.30124044,9716 -125659,COc1ccc(-c2noc(-c3cccs3)n2)cc1OC,0,0.3822579,6288 -125663,CCOC(=O)CC(=O)CSc1nc(CC)c(C)cc1C#N,1,0.26572368,11819 -125671,Nn1c(SCc2cccc(Br)c2)nnc1-c1cccnc1,0,0.13499226,21353 -125682,Cc1nc(SCc2cccc(F)c2)c2oc3ccccc3c2n1,0,0.61398417,1513 -125684,Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O,0,0.68762755,854 -125721,COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1O,0,0.24470398,13258 -125723,CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1,0,0.7182056,662 -125761,Cc1cc(=O)n2[nH]c(CCC(=O)O)nc2n1,0,0.16210563,19488 -125808,Cc1ccccc1OCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.16847119,18990 -125811,CCCC1C2C(=O)N(c3cccc(C)c3)C(=O)C2ON1c1ccccc1,0,0.13450247,21395 -125819,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12,0,0.2937189,10122 -125831,COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1,0,0.21311095,15595 -125838,Cc1ccc(C(=O)N/C(=C\c2ccc(C)o2)C(=O)O)cc1,0,0.17817608,18247 -125876,O=C1c2ccccc2NC(c2cccc(O)c2)N1Cc1ccco1,0,0.5127507,2915 -125885,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCO)ccc3OCC)nc12,0,0.11239651,22565 -125892,Cc1cccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1,0,0.67233235,985 -125900,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1F,0,0.38205117,6297 -126103,COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.26013768,12160 -126109,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1,0,0.24293326,13374 -126126,CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)c1,0,0.08915198,23395 -126133,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,0,0.14862521,20438 -126156,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1,0,0.14692058,20570 -126171,CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.13805005,21159 -126178,CCN(Cc1ccccc1)C(c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1CCOC,0,0.28805137,10446 -126185,CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.32609993,8483 -126192,COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22121362,15007 -126209,Cc1cc(C)nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)n1,0,0.29834417,9869 -126213,COc1ccc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c(OC)c1,0,0.64010704,1244 -126228,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C,0,0.28613937,10559 -126234,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.1601322,19632 -126256,CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1OCC,0,0.22508825,14694 -126298,COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1,0,0.2370763,13777 -126300,O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.10971996,22668 -126390,COCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1,0,0.35607207,7243 -126392,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1,0,0.33095554,8268 -126407,COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1,0,0.4947445,3257 -126424,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)c(OC)c2)cc1,0,0.083798245,23519 -126460,CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1,0,0.21758373,15256 -126467,CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3CC)sc2c1,0,0.17058189,18831 -126471,O=C(Cc1cccs1)N1CCCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1,0,0.09959041,23096 -126476,COCCNC(=O)C(c1ccc(OC)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1,0,0.12033913,22201 -126494,COc1ccccc1-n1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.09592489,23218 -126512,COc1cc(OC)cc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1,0,0.4199408,5123 -126525,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.20618385,16115 -126530,Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.33200756,8235 -126540,Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C,0,0.32087624,8731 -126549,Cc1ccccc1Cn1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cn1,0,0.7327224,569 -126553,COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.21126658,15728 -126563,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1,0,0.1742733,18549 -126594,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(C)c3)n2)cc1OC,0,0.15235934,20188 -126602,COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC,0,0.1684716,18989 -126626,CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1,0,0.27310267,11352 -126646,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1,0,0.42730495,4892 -126653,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1,0,0.5024731,3110 -126658,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1,0,0.12519318,21943 -126666,Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.114985995,22454 -126679,COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C,0,0.17906308,18178 -126680,Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2ccncc2)C2=C(CCCC2=O)N3)cc1,0,0.39725906,5794 -126688,CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1,0,0.14852904,20448 -126704,COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCCC2)cc1OC,0,0.21959588,15115 -126705,COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1,0,0.3798894,6370 -126709,CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1,0,0.25659388,12412 -126721,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.054612942,23920 -126722,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1,0,0.23176101,14193 -126735,COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O,0,0.33723193,8016 -126781,O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccc(F)cc1,0,0.12924121,21719 -126794,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Br)c1,0,0.15613775,19915 -126810,CC(=O)Nc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.18155073,17996 -126814,CCCC12CN(C(=O)c3ccc(OC)cc3)CC(C)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O,0,0.29232147,10202 -126826,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccs5)CC4)nc32)c1,0,0.19357719,17067 -126828,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCOCC2)cc1OC,0,0.21738467,15272 -126832,COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.486718,3430 -126918,Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1,0,0.12171008,22124 -126997,COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N2CCCC2)cc1OC,0,0.223684,14807 -126998,Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2c1C,0,0.3253743,8517 -127025,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O,0,0.39803785,5770 -127028,Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C,0,0.3777822,6437 -127053,Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2C)n1C,0,0.10440126,22902 -127074,Cc1ccc(N(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0,0.23060618,14274 -127081,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.2508994,12801 -127087,CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCOCC1,0,0.2898241,10332 -127088,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12082646,22177 -127091,CCOc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1,0,0.39535952,5861 -127132,CCN(CC)C(=O)COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.24037129,13535 -127193,COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1,0,0.41147673,5353 -127220,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccccc1C,0,0.1640854,19330 -127223,Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1,0,0.17407045,18563 -127251,CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.14459492,20722 -127274,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1,0,0.20264727,16395 -127332,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O,0,0.19360405,17065 -127353,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1,0,0.12497742,21952 -127364,COc1ccc(C(=O)N2CCCC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1,0,0.3990035,5734 -127369,CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O,0,0.22468747,14722 -127371,COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.22272955,14887 -127373,COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1,0,0.23879136,13653 -127427,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C(C)=O)c1C,0,0.16431339,19315 -127435,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O,0,0.17125452,18783 -127459,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1,0,0.15815654,19780 -127461,Cc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12,0,0.4365407,4625 -127466,Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1,0,0.26876,11628 -127473,Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.37890965,6393 -127477,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1O,0,0.58392733,1829 -127488,CC(C)(C)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1,0,0.29703793,9949 -127502,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1,0,0.19499399,16962 -127526,CNC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,0,0.27346116,11326 -127532,CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1,0,0.6704882,999 -127539,CC1CCc2c(sc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)C1,0,0.16959241,18905 -127544,CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-],1,0.21163845,15700 -127551,CC(C)c1nc2sc(C(=O)O)c(N)c2c2c1CCCC2,0,0.5451725,2390 -127571,Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1,0,0.59990245,1659 -127584,O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1,0,0.46885335,3811 -127598,CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3,0,0.5031147,3091 -127599,CC1(C)CC(C(N)=S)CCO1,0,0.30888224,9313 -127609,COc1ccccc1N1CCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)CC1,0,0.43927795,4553 -127626,CC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.33741084,8008 -127646,O=C(Nc1cccc([N+](=O)[O-])c1)C1C2CC/C=C\CCC21,0,0.31483448,9027 -127649,CCc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1,1,0.556518,2223 -127653,CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=S,0,0.5951918,1692 -127667,CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.32074907,8736 -127691,O=C(/C=C/c1ccco1)NCc1ccco1,0,0.3684252,6774 -127705,Cc1nc(Cl)c(Cl)n1CCOc1ccccc1,0,0.3265873,8456 -127717,COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.18002155,18108 -127735,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccn3)c2)cc1,0,0.37162033,6655 -127740,O=c1cc(CCl)nc2scc(-c3ccccc3)n12,0,0.7914619,316 -127803,Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2n1C,0,0.2255171,14671 -127824,COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1,0,0.26221088,12048 -127864,Nc1ccc(C(=O)O)cc1S(=O)(=O)O,0,0.119111806,22242 -127867,CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1,0,0.18806788,17487 -127869,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1,0,0.27746016,11089 -127876,O=C(NC1CC1)C1=C[C@@H](c2c[nH]c3ccccc23)C[C@@H](OCCCCO)O1,0,0.22405799,14777 -127895,O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2,0,0.37857795,6408 -127908,NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccco2)cc1,0,0.31714946,8916 -127924,CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1C(=O)O,0,0.24884291,12940 -127943,COc1ccc(-c2nn(CCC(=O)O)cc2/C=N/NC(N)=S)cc1,0,0.4912686,3321 -127951,COc1ccc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC(N)=O,0,0.29479256,10065 -127973,Oc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1,1,0.54653037,2363 -128002,COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OC,0,0.3543778,7315 -128005,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,0,0.0841376,23513 -128006,NC1=NC[C@H](Cc2ccc(O)cc2)N1CC1CCCCC1,0,0.109366015,22690 -128018,CNC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.12175868,22121 -128050,Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc21,0,0.65306634,1131 -128064,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.25311482,12660 -128157,CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(C=Nc3ccccc3C(=O)O)c3ccccc3c2=O)c1,0,0.49095643,3328 -128178,Cc1ccccc1C(=O)Nc1nc(-c2cccnc2)cs1,0,0.23847876,13679 -128192,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccccc2)C(C)C)c1,0,0.091190755,23340 -128193,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1,0,0.5841717,1824 -128196,Cc1csc(NC(=O)c2ccncc2)n1,0,0.23208736,14176 -128206,O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,0,0.17071937,18820 -128207,O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.76277566,421 -128214,O=C(O)/C=C/c1ccc(-n2ccnc2)cc1,0,0.5925565,1731 -128215,Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.17663029,18374 -128235,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,0,0.21602005,15365 -128250,CC1(c2nnc(-c3ccncc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.2405931,13521 -128277,CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.21753001,15261 -128291,Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](C)CO)cc3nn1-2,0,0.45265108,4181 -128292,COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3,0,0.48954618,3367 -128300,O=C(O)COc1ccc(F)cc1Br,0,0.17831743,18237 -128307,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2oc3c(Cl)cccc3c2C)cc1,0,0.45031345,4260 -128321,CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.3194806,8801 -128340,CC1=C(C(=O)c2ccccc2)C(c2ccc(O)cc2)NC(=S)N1,0,0.6805568,908 -128348,CC1(c2nnc(-c3ccc(F)cc3)o2)CC(c2cccc(Cl)c2)=NO1,0,0.2456648,13174 -128356,O=C(O)c1cc(N/N=C/c2cccnc2)ccc1Cl,0,0.22927411,14365 -128357,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1O,0,0.7928191,308 -128364,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1,0,0.14536338,20672 -128374,NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1,0,0.50906086,2991 -128384,Cc1cc(=O)[nH]c(SCC(=O)NN(c2ccccc2)c2ccccc2)n1,0,0.15186691,20223 -128386,Cc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.19859138,16728 -128400,CCOc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.25133038,12777 -128412,O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc2N1,0,0.11828533,22289 -128418,CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1,0,0.8486427,150 -128447,O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1,0,0.317604,8885 -128468,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1,0,0.30071858,9744 -128496,COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1,0,0.46115637,3994 -128516,CCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1C,0,0.36947045,6727 -128521,O=c1c2ccccc2c(C=Nc2ccc(O)cc2)c(O)n1Cc1ccccc1,1,0.55929816,2167 -128526,C=CCn1c2ccccc2c2nnc(SCC(=O)NC(C(=O)OC)C(C)C)nc21,0,0.109802075,22664 -128533,COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC,0,0.2182541,15211 -128559,COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC,0,0.37960932,6380 -128584,COc1ccccc1/C=C/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S,0,0.30696508,9396 -128597,CCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.50499237,3055 -128599,COc1ccc(/C=N/NC(=O)c2cccnc2)c(C(=O)O)c1OC,0,0.22890085,14398 -128622,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1C(=O)O,0,0.15280499,20152 -128627,COc1cccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1OC,0,0.2692574,11588 -128648,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.46994275,3782 -128652,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.14174987,20918 -128670,Cc1ccc(C)c(NNC(=O)C(=O)NNc2cc(C)ccc2C)c1,0,0.5332264,2590 -128677,COc1cccc(N2C(=O)C3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)C3C2=O)c1,0,0.043584507,23957 -128705,COc1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S,0,0.39744335,5792 -128721,Cn1cccc1/C=C1\SC(=Nc2ccc(O)cc2)NC1=O,1,0.7212296,636 -128750,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1,0,0.5499121,2310 -128758,CNc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2[nH]c1=O,0,0.71905345,660 -128765,CC/C(C)=N/Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1,0,0.54000664,2479 -128767,Cn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,0,0.6858636,871 -128775,Cc1cc(C)cc(NC(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c1,0,0.2855439,10602 -128802,O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1,0,0.5077091,3017 -128829,Cc1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.10498005,22878 -128839,COc1cc(OC)c(OC)cc1/C=N/n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S,0,0.28225031,10811 -128845,COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC,0,0.3018088,9684 -128854,COc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.4084273,5451 -128856,Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1,1,0.68610746,868 -128862,COc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc(OC)c1OC,0,0.83831847,176 -128872,C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1,0,0.43894124,4558 -128894,O=c1[nH]c(-[n+]2ccccc2)c(/C=N/NC([S-])=Nc2ccccc2)s1,0,0.5363934,2538 -128895,O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3c(c2)OCO3)c1,0,0.5673636,2039 -128902,Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C,0,0.46749318,3841 -128933,O=C1NC2NC(=O)N([N+](=O)[O-])C2N1,0,0.2537491,12623 -128938,COc1ccc(C(=O)Nc2cc(=O)[nH]c3ncnn23)cc1,0,0.34961078,7510 -128946,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.27950868,10984 -128983,O=C(O)CCN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.2831235,10759 -128989,O=C1C(=O)c2ccccc2C(O)=C1c1cccc([N+](=O)[O-])c1,1,0.8415496,167 -128990,Cn1c(=O)c(N)c2c3c(c(Br)ccc31)C(=O)c1ccccc1-2,0,0.83659905,182 -129006,Cc1cccc(OCc2nnc(SCC(=O)Nc3nccs3)o2)c1,0,0.22537756,14683 -129007,Cc1ccc(NCC(=O)N/N=C\c2ccc[nH]2)cc1,0,0.45358783,4162 -129018,CN1C(=O)/C(=C/c2coc3ccc(O)cc3c2=O)SC1=S,0,0.32719612,8430 -129040,C=CCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=O,0,0.5033594,3086 -129057,Nc1cc2nc3ccccc3nc2cc1N,0,0.6829567,893 -129058,COc1ccccc1NC(=O)c1c(C)nc2ccccc2c1C(=O)O,0,0.260133,12162 -129067,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.48326206,3505 -129073,Cc1ccc(NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.46751934,3840 -129074,COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)ccc1O,0,0.64002085,1245 -129080,NNC(=O)c1n[nH]c(=O)c2ccccc12,0,0.2554039,12494 -129095,CCOc1ccc(CC(=O)NNC(=S)NC)cc1Br,0,0.35487193,7296 -129149,Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n[nH]1,0,0.6837477,889 -129159,O=C(Nc1nccs1)c1c(O)c2c([nH]c1=O)CCCC2,0,0.33311442,8184 -129165,Cn1c(O)c(C=NCCN2CCNCC2)c(=O)[nH]c1=O,0,0.1767661,18363 -129170,Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(OCC(N)=O)ccc12,0,0.22108822,15017 -129179,CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1,0,0.5911928,1752 -129183,Fc1ccc(C2=CC(c3cccs3)n3nnnc3N2)cc1,0,0.45622593,4095 -129198,O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1ccccc1,0,0.3990041,5733 -129200,CSc1nc2ncnc(N)c2[nH]1,0,0.24364373,13325 -129216,CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.2540076,12600 -129240,COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O,0,0.5601012,2151 -129243,O=S(=O)(NCc1ccccc1)c1cccc2nsnc12,0,0.2672315,11718 -129255,O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.377963,6433 -129259,CC1=NNC(=O)C1CC(=O)N/N=C/C(Br)=C/c1ccccc1,0,0.67792577,928 -129261,Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6327321,1315 -129267,O=C1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C(=N\N=C\c2ccco2)N1,0,0.40253434,5622 -129270,COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-],0,0.5005544,3144 -129297,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.31842744,8842 -129298,CC(C)[C@H]1CN=C2N(C[C@H](C)NC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21,0,0.16802262,19028 -129334,CC(CNS(=O)(=O)c1ccccc1)(c1ccccc1)N1CCCCC1,1,0.3610358,7048 -129351,CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.1600788,19637 -129358,CC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C,0,0.16709177,19098 -129367,CCCCOCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26698953,11729 -129370,CN(c1ccc(OCC(=O)NC2=NCCS2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.27193493,11429 -129440,CC(C)c1ccccc1NC(=O)CC1(CC(=O)O)CCCC1,0,0.121596955,22133 -129452,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccco2)c1,0,0.48033446,3567 -129457,CSCCC(N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)O,0,0.32108718,8714 -129465,Cn1nnnc1Sc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.28729367,10485 -129510,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.1518096,20228 -129515,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccccc2)cc1,0,0.17622365,18413 -129516,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1,0,0.32862142,8361 -129533,CCOC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1,0,0.09937259,23103 -129545,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)c1,0,0.15483896,20010 -129546,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(C)ccc3C)c(C)o2)c1,0,0.15128885,20266 -129556,COCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1,0,0.42452332,4971 -129576,CCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.20381734,16291 -129615,Cc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2n1-c1ccc(Br)cc1,0,0.37329775,6587 -129631,Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4c(C)noc4C)cc3)CC2)c1C,0,0.50797856,3015 -129639,COc1cc2c(C(=O)NCCCN3CC(C)CC(C)C3)cn(CC(C)C)c(=O)c2cc1OC,0,0.24674475,13088 -129651,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)C(C)(C)C,1,0.89199954,70 -129660,CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1,0,0.39295784,5941 -129711,COc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)c1,0,0.44867566,4300 -129723,CC(C)(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.09701303,23175 -129727,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1,0,0.086433336,23460 -129753,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3=O)CC1,0,0.3529086,7368 -129755,CCOc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.33431658,8134 -129777,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N(CC)CC)cc3C)ccc21,0,0.3097015,9264 -129802,COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12,0,0.12278909,22058 -129811,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)N1CCC2(CC1)OCCO2,0,0.23144752,14222 -129813,Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1,0,0.25766435,12323 -129839,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1,0,0.119033135,22249 -129865,CCOC(=O)N1CCN(C(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)CC1,0,0.07888071,23627 -129916,CCn1cc(C(=O)NCCCN2CC(C)CC(C)C2)c2cc(OC)c(OC)cc2c1=O,0,0.26023057,12157 -129931,CCC1CCCCN1CCCNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.1942356,17023 -129933,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1,1,0.7498778,489 -129952,COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1,0,0.5253536,2700 -129958,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1,0,0.12208338,22106 -129974,COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12,0,0.2032032,16341 -130017,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(C(F)(F)F)cc1,0,0.2640492,11927 -130030,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.24895492,12931 -130034,FC(F)(F)c1ccc(C2[C@H]3CN(Cc4ccc(-c5ccccc5)cc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1,0,0.44809982,4318 -130053,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,0,0.23146403,14220 -130100,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,0,0.25970128,12189 -130125,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.4209958,5095 -130134,O=C(NC1CC1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1,0,0.1893459,17396 -130141,C#Cc1ccc([C@@H]2C=C(C(=O)NC3CC3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.21406846,15512 -130142,O=C(NC1CC1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.2180255,15230 -130149,C#Cc1ccc([C@@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@H](OCC)[C@H]2CCCO)cc1,0,0.5212999,2760 -130188,C/C=C\C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1,0,0.42574567,4936 -130211,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,0,0.7950939,301 -130219,NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.41409433,5279 -130232,CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]13C)OC(=O)[C@@H]2C,0,0.57540077,1922 -130248,COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,1,0.8844278,86 -130253,COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O,1,0.81402105,244 -130256,CC(C)=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2[C@@H](O)CC(=O)[C@]21C,0,0.50918907,2986 -130334,C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.20747077,16011 -130335,COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.13864374,21120 -130348,COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1,0,0.22103223,15019 -130362,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)CO)C=C2C1=O,0,0.1323452,21520 -130384,COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC,0,0.20057961,16564 -130392,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)C4CCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.14457741,20723 -130410,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.21884352,15167 -130413,C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.27653536,11140 -130417,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.41923034,5146 -130443,CC(C)CN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.26761803,11695 -130467,CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.5426024,2438 -130523,C=CCn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21,0,0.6068076,1582 -130529,COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2C)c1O,0,0.4371512,4612 -130571,CC(C)CCn1c(=O)[nH]c2ccccc21,0,0.18451196,17759 -130573,O=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1,0,0.4428978,4458 -130610,COc1nc(NC(C)C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.29125255,10246 -130612,O=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O,0,0.2820035,10834 -130618,COc1cc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)ccc1O,0,0.8032328,278 -130635,Brc1ccc(C2=CC(c3ccco3)n3nnnc3N2)cc1,0,0.5675042,2035 -130662,Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1,0,0.33519188,8091 -130663,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.27418342,11285 -130666,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(Cl)cc1,0,0.40490004,5551 -130667,O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1,0,0.73165065,581 -130668,O=C1/C(=C/c2ccccn2)SC(=S)N1c1cccc(O)c1,0,0.32485178,8529 -130671,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N=C(N)N)cc1,0,0.5165971,2840 -130674,CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O,0,0.24713936,13059 -130693,O=C(O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O,1,0.33452725,8129 -130694,N#C/C(=C/Nc1ccccc1C(=O)O)C(N)=O,0,0.11467459,22468 -130707,O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1,0,0.17715031,18321 -130716,Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C,0,0.44407007,4437 -130720,N#CC1=C(N)NC(=S)C(C(N)=O)C1c1ccccc1F,1,0.45438644,4138 -130762,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1,0,0.5183533,2813 -130766,C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1,0,0.32035068,8755 -130770,NC(=S)N/N=C/c1coc2ccc(F)cc2c1=O,0,0.34923542,7526 -130789,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c(O)c1C,0,0.56913257,2008 -130827,Brc1ccc(Nc2ncnc3[nH]ncc23)cc1,0,0.5316568,2612 -130838,CCOC(=O)Cn1nnnc1C(CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1,0,0.17943189,18157 -130866,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1,0,0.4045795,5561 -130867,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3cccc(Br)c3)[nH]c2c1,0,0.42570135,4939 -130872,O=c1[nH]c(-[n+]2ccccc2)c(/C=N/N=C(\[O-])c2ccccc2)s1,0,0.67090386,996 -130886,CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC,0,0.23792256,13722 -130903,COCCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.08525321,23492 -130930,O=C1N/C(=N/N=C/c2ccc(F)cc2)SC1c1ccccc1,0,0.5624421,2117 -130955,Nc1nnn(CC(=O)N/N=C/c2ccc(O)cc2)n1,0,0.4329083,4736 -130987,N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1,0,0.57640094,1912 -130989,CNC(=O)C(=O)Nc1c(O)c2ccccc2[nH]c1=O,0,0.29365638,10125 -131008,C/C(=N\NC(=O)CCC(=O)O)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.23258422,14139 -131009,COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(S(=O)(=O)N=C(N)N)cc1,0,0.28113583,10886 -131025,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,0,0.65624,1103 -131033,CC(/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1,0,0.49473184,3258 -131038,O=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1,0,0.15139602,20261 -131050,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1,0,0.36676395,6836 -131075,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.34002197,7912 -131086,NC(=O)C1(C(N)=O)OC1c1ccc(Cl)cc1Cl,0,0.33355734,8164 -131088,Cc1ccc2[nH]c3c(Cl)ncnc3c2c1,0,0.5923642,1735 -131095,CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)c1ccn[nH]1)c1cccc(OC)c1,0,0.22622274,14629 -131105,Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(F)cc1,0,0.28344122,10735 -131122,O=C(NCc1ccco1)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,0,0.18556748,17669 -131135,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-],0,0.43721536,4610 -131137,COc1ccccc1CNC(=O)/C=C/C(=O)O,0,0.10381199,22922 -131153,CC(C)Sc1n[nH]c(=O)n1-c1ccccc1,0,0.1499444,20348 -131159,Nc1cccnc1Oc1ccc(F)cc1,0,0.17226757,18701 -131163,CCOC(=O)CNC(=O)c1cccnc1Oc1ccc(Cl)cc1,0,0.15548985,19966 -131165,Cc1nnsc1C(=O)NNc1ccc(C(C)(C)C)cc1,0,0.39011687,6038 -131178,Fc1ccc(N2CCN(Cc3cn[nH]c3-c3ccccc3)CC2)cc1,0,0.39718774,5797 -131189,CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.31241447,9142 -131203,CC(C)N(CCC#N)C(=O)Nc1ccc2c(c1)CCO2,0,0.13618307,21277 -131214,CCCc1c(C(=O)NNc2cccc(Cl)c2)cnn1-c1ccccc1,0,0.46834165,3824 -131220,O=C(Nc1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.3360855,8055 -131224,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1,0,0.305536,9476 -131240,O=C(NNc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl,0,0.4822099,3532 -131248,O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccccc1,0,0.5412829,2456 -131252,Cc1ccccc1NC(=O)Nc1ccccc1N1CCCCC1,0,0.2759095,11187 -131253,Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCCCC2)c1,0,0.39167953,5985 -131260,Cc1nnsc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1C1CC1,0,0.2706173,11504 -131267,CSc1nc2cc(C)nn2c(-c2ccccc2Cl)c1C#N,0,0.4956116,3244 -131269,CN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1,0,0.5129139,2912 -131277,CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccc(F)c1,0,0.45938626,4030 -131286,COc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1,0,0.37658638,6474 -131319,Cc1cc(C(F)(F)F)n2nc(-c3cccs3)cc2n1,0,0.45150778,4219 -131340,CC(C)(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N,0,0.27822092,11039 -131358,CC(C)(C)S(=O)(=O)c1cnc(N2CCCC2)nc1N,0,0.11639913,22383 -131385,COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)c(Cl)c1OC,0,0.70447236,741 -131396,CS(=O)(=O)c1[nH]nc(-c2ccccc2)c1C#N,0,0.40233538,5629 -131421,Cn1nc(C(C)(C)C)c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C,0,0.2856351,10598 -131465,Cc1cc(C)c2cc(C(=O)Nc3ccccc3)[nH]c2c1,0,0.5095168,2980 -131489,COc1ccc(C(=O)NCCCOc2cccc(NC(C)=O)c2)cc1,0,0.25281948,12683 -131507,Cc1c(C(=O)NCCSCc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1,0,0.35036042,7470 -131512,O=C(O)COCC(=O)NCc1csc2ccccc12,0,0.067263894,23816 -131524,Cc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1,0,0.4479196,4322 -131540,CC(C)(C)NC(=O)NCCc1ccccc1,0,0.19453573,16995 -131550,Cc1cc(OCC(=O)c2ccc(C(F)(F)F)cc2)n2cnnc2n1,0,0.2593925,12212 -131557,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C,0,0.2638436,11940 -131565,O=C(O)CCCC(=O)N1CCN(c2ncccn2)CC1,0,0.11102761,22617 -131568,Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)c1,0,0.28448835,10664 -131575,O=C(O)CCC(=O)NCC(=O)c1ccc(F)cc1,0,0.10032777,23071 -131589,CCN(CC)C(=O)CSc1nnc2nnc3cc(C)ccc3n12,0,0.17077242,18815 -131590,COCc1cc(OC(=O)N(C)C)nc2c1c(C)nn2C,0,0.24711864,13062 -131611,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1,0,0.24503332,13232 -131628,CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc2c1CCN(C)C2,0,0.46520138,3891 -131639,Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(Cl)cc1,0,0.13422143,21408 -131673,COc1ccc(OCC(O)CNC(=O)Nc2ccccc2)cc1,0,0.20928939,15889 -131677,CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)CSCC(=O)O)cc2)c1C,0,0.05566102,23913 -131689,Cc1ccc(NNC(=O)CCc2ccccc2)c(C)c1,0,0.29080874,10275 -131690,O=C(O)CCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.1110613,22612 -131695,CN1C2CCC1CC(NC(=O)c1ccc(Cl)cc1)C2,0,0.31465924,9039 -131699,COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2c(F)cccc2Cl)C1=S,0,0.36820394,6785 -131718,COc1ccc(Oc2ncccc2[N+](=O)[O-])cc1,0,0.29211676,10208 -131727,CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O,1,0.36480093,6922 -131758,O=C1/C(=C/c2cccc(Cl)c2)CSc2sccc21,0,0.56792706,2027 -131772,O=C(NCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1,0,0.1664001,19157 -131776,CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.18081085,18053 -131805,O=C(Oc1ccc2c(c1)OCC2=O)c1ccc(Cl)cc1,0,0.5114892,2945 -131850,Cc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1,0,0.19850466,16731 -131859,CCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.362721,7000 -131878,CCOC(=O)/C(C#N)=C/Nc1cc(F)ccc1C,0,0.40288466,5609 -131889,Cc1cc(C)c(C#N)c(SC(C(=O)NC(C)(C)C)c2ccccc2)n1,0,0.43783146,4595 -131895,COC(=O)/C(C#N)=C/c1c(-c2ccccc2)nc2n1CCS2,0,0.4966605,3224 -131907,CS/C(N)=N/C(=S)Nc1cccc(Cl)c1,0,0.4902876,3345 -131913,CCOC(=O)CNC(=O)c1ccc(SCC)cc1,0,0.14055972,20998 -131926,Nc1n[nH]c2cccc(Cl)c12,0,0.3333797,8173 -131927,N#Cc1c(Cl)cccc1N1CCCC1,0,0.24853306,12969 -131939,CC(C)(C)C(=O)NC(=O)Nc1ccccc1C(F)(F)F,0,0.15973711,19669 -131940,CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1Br,0,0.3298785,8315 -131941,Nc1nc(-c2c(Cl)cccc2Cl)no1,0,0.24906108,12925 -131972,COCCCN(CCC#N)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.22871062,14419 -132007,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1,0,0.27755246,11081 -132033,Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.4890369,3377 -132052,Cc1cc(C)c(/C=C(\C#N)S(=O)(=O)c2ccccc2)[nH]1,0,0.28993902,10327 -132057,CC(C)c1ccccc1NC(=S)N(C)C,0,0.24618904,13134 -132083,O=C(Nc1ccc(F)cc1)c1ccc(CSc2ccc(Cl)cc2)o1,0,0.3502391,7477 -132110,O=[N+]([O-])c1ccccc1CSc1ccccn1,0,0.3204609,8750 -132116,O=C(c1ccc(F)cc1F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.35649946,7224 -132142,CCOc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1,0,0.51389986,2889 -132151,COC(=O)c1cc(OC)nc(OC)c1,0,0.26453194,11898 -132159,Clc1ccc(CO/N=C/c2cccs2)cc1,0,0.46372437,3931 -132173,Cc1ccc(NC(=S)Nc2ccccn2)c(C)c1,0,0.28353158,10729 -132175,Cc1cccc(NC(=S)N(C)C)c1C,0,0.19406995,17035 -132182,S=C(Nc1ccc(Cl)cc1)NC1CCCCC1,0,0.40057445,5683 -132210,CC1(C)CC(=O)C(N=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])=C(O)C1,0,0.24787624,13016 -132226,CCOC(=O)C(c1ccccc1)C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1,0,0.33291608,8192 -132246,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1,0,0.20854332,15936 -132264,CC(C)(C)OC(=O)C(C)(C)Sc1nnc(N)s1,0,0.17588663,18451 -132267,CCc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.6117597,1534 -132270,COc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1,0,0.4514967,4220 -132314,Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1ccccc1,0,0.306815,9407 -132349,S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1,0,0.33987686,7915 -132363,CSc1cccc(NC(=S)NCCCO)c1,0,0.34023476,7908 -132388,OCCNC(=S)Nc1ccc2c(c1)OCCO2,0,0.30318058,9596 -132406,Cc1cc(Nc2ccccc2C(=O)O)n(-c2cccc(Cl)c2)n1,1,0.15731567,19829 -132409,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C(C)(C)C,0,0.21481156,15451 -132413,C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)c1oc(C)nc1C,0,0.3126784,9128 -132447,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc2c1OCC2,0,0.45652616,4089 -132455,COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.32829547,8381 -132501,CCOC(=O)c1cncc(C#CCO)c1,0,0.37819198,6424 -132507,Cc1cc(C)cc(NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)c1,0,0.3545578,7308 -132531,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(F)cc1,0,0.24827187,12985 -132582,O=C(NNC1=Nc2ccccc2SC1)c1ccc(F)cc1,0,0.5335201,2583 -132584,COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1,0,0.7138497,684 -132585,CCOC(=O)Cc1csc(NC(=O)Nc2ccc(C)cc2)n1,0,0.2130078,15604 -132599,CC(C)NC(=O)CSc1nccc(-c2cccs2)n1,0,0.1925206,17156 -132623,CCOC(=O)C(=CNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC,0,0.22804074,14480 -132641,NC(=O)c1ccc2c(=O)n3c(-c4cc(Cl)c(N)c(Cl)c4)csc3nc2c1,0,0.64329016,1215 -132649,COC(=O)c1cccc(NC(=O)C(C)(C)C)c1,0,0.18244372,17923 -132686,O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.12471728,21962 -132699,CC1SCC(NC(=O)c2cccc(Cl)c2)CS1,0,0.3122854,9150 -132703,Cc1ccc(-n2ncc(-c3nn[nH]n3)c2N)cc1,0,0.3596861,7101 -132706,Cc1cnc(NS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1,0,0.48701832,3416 -132708,CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.40579706,5524 -132716,NC(=O)C1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.09133612,23335 -132720,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1,0,0.16352339,19366 -132732,NNC(=O)CSc1nc(-c2ccccc2)cn1-c1ccccc1,0,0.38002375,6359 -132735,Cc1ccccc1-n1cc(-c2ccc(Br)cc2)nc1SCC(N)=O,0,0.29769477,9906 -132737,Cc1cc(Cl)ccc1NNC(=O)c1snnc1C,0,0.44557008,4385 -132750,CCOC(=O)c1cn(Cc2ccccc2)c2cc(C)nn2c1=O,0,0.29915327,9834 -132752,CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2cc(C)nn2c1=O,0,0.35167918,7414 -132768,CCOC(=O)N1CCc2c(sc3ncn(C)c(=O)c23)C1,0,0.2951033,10043 -132786,Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1,0,0.3796812,6378 -132800,c1ccc2c3c([nH]c2c1)C1(CCNCC1)NCC3,0,0.36490777,6917 -132803,O=C(Nc1cccc(Cl)c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.41553804,5247 -132813,O=C(CSc1nccc(-c2cccs2)n1)Nc1ccccc1,0,0.3148888,9026 -132814,Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)nn1C,0,0.3419277,7828 -132823,CC(C)(C)OC(=O)NCCNC(=O)c1cccs1,0,0.15999223,19650 -132826,CC(=O)NC(C)CCc1ccccc1,0,0.23515655,13919 -132829,COc1ccc(C(=O)NN)cc1,0,0.3602525,7084 -132864,CC(C)(C)c1ccc(NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.26911145,11600 -132867,CCOC(=O)NC(=O)c1cn(Nc2ncc(Cl)cc2C(F)(F)F)c(=O)[nH]c1=O,0,0.26236808,12030 -132910,N#Cc1cccnc1Oc1ccccc1,0,0.2668606,11745 -132927,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.40941072,5423 -132934,O=C(O)/C=C/C(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.40428072,5572 -132949,Cc1cc(C(F)(F)F)cc(NNC(=O)NC(=O)c2c(F)cccc2Cl)n1,0,0.41702923,5207 -132962,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1ccccc1,0,0.4559814,4104 -132985,COC(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,0,0.4008069,5678 -132988,COC(=O)c1cccc(NC(=O)NC(=O)c2ccccc2Cl)c1,0,0.33330387,8175 -133007,Cc1cscc1NC(=O)/C=C/C(=O)O,0,0.3748583,6541 -133021,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.27732098,11097 -133073,COC(=O)c1ccc(Cl)cc1N(Cc1c(F)cccc1Cl)S(C)(=O)=O,0,0.37865707,6404 -133075,COC(=O)c1cccc(NS(C)(=O)=O)c1,0,0.17816871,18249 -133091,CN(C)c1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1Cl,0,0.59169686,1747 -133097,CCOC(=O)C(=CNc1ccc(N2CCOCC2)cc1)C(=O)OCC,0,0.4293291,4837 -133107,CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1,0,0.34878752,7539 -133116,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CC(C)OC(C)C1,0,0.2038299,16289 -133119,N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,0,0.66394466,1045 -133176,CCc1ccccc1NNC(=O)CCc1ccccc1,0,0.24856396,12966 -133194,CCOC(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12,0,0.26687515,11744 -133200,Cc1ccccc1C(=O)Nc1nc2c(C)csc2c(=O)s1,0,0.60407513,1614 -133206,COC(=O)c1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1N1CCOCC1,0,0.49046686,3341 -133210,CC(C)(C)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl,0,0.34206143,7820 -133226,OC1=C(O)c2nc3cc(C(F)(F)F)ccc3nc21,0,0.6999208,769 -133229,COc1ccccc1/C=N/NC(=S)NCc1ccco1,0,0.4191551,5149 -133231,O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,0,0.77227205,385 -133254,CCCCC1(CO)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.30249903,9644 -133259,Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl,0,0.43885636,4561 -133280,CCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F,0,0.2712866,11469 -133288,COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1c(F)cccc1F,0,0.2799242,10964 -133320,O=C(Nc1ccccc1)Nc1csc2ccccc12,0,0.3814719,6320 -133336,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2)CC1,0,0.18582265,17647 -133362,O=C(COc1ncnc2cc(Cl)ccc12)c1ccccc1,0,0.41491398,5262 -133376,Cc1ccc(-c2cc(Cc3ccccc3)c(=O)[nH]n2)cc1,0,0.53967667,2485 -133386,O=C(Nc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1Br)c1ccccc1Cl,0,0.5813616,1858 -133421,CCOC(=O)c1oc2cc(C)cc(C)c2c1C,0,0.485938,3442 -133433,Nc1ncnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,0,0.44833598,4309 -133441,CSc1nc2ccc(C)cc2c(=O)n1-c1cccnc1,0,0.38797837,6104 -133457,Cc1ccc(NC(=O)CC2NCCN(Cc3ccccc3)C2=O)cc1,0,0.22346328,14830 -133466,Cc1nc2c(=O)n(-c3ccc(F)cc3F)nc(C)c2s1,0,0.40590727,5521 -133479,CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F,1,0.37219834,6635 -133483,O=[N+]([O-])c1cccnc1Oc1ccc(F)cc1F,0,0.3932409,5930 -133508,Cc1ccc(-n2nc(C)c3onc(C)c3c2=O)cc1,0,0.46816716,3829 -133546,COc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1,0,0.41657156,5221 -133564,O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1cccc(Cl)c1,0,0.5328784,2595 -133567,Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1,1,0.8527125,143 -133574,CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1,0,0.36646417,6851 -133595,CNC(=O)O/N=C(\N)Cc1csc2ccccc12,0,0.29806715,9882 -133600,CNc1nnc(C(F)(F)F)s1,0,0.23406175,14016 -133601,CNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,0,0.69351053,811 -133608,ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl,0,0.47518682,3658 -133614,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1,0,0.36768824,6801 -133615,O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2)CC1,0,0.3351008,8097 -133621,CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.36085492,7060 -133629,N#Cc1cccnc1N1CCN(C(=O)COCC(=O)O)CC1,0,0.10398448,22918 -133637,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1,0,0.3285697,8366 -133641,CC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.14955625,20366 -133647,C/C(=N\O)C(C)(C)Nc1cccc(Br)c1,0,0.22683358,14578 -133651,CC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21,0,0.37679043,6464 -133657,C=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1,0,0.25228193,12719 -133680,CCOC(=O)c1nnn2c1nc(N(CC)CC)c1ccccc12,0,0.2642448,11910 -133684,Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccccc3)sc2n1,1,0.8713703,107 -133700,CC(C)(C)c1nc(Sc2ccc([N+](=O)[O-])cn2)n[nH]1,0,0.27409318,11295 -133716,Cc1cc(C(=O)NNC(=O)c2cccc(Cl)c2)no1,0,0.27412075,11291 -133718,O=c1oc2ccccc2n1Cc1cccc(Cl)c1,0,0.32428518,8553 -133729,CCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-],0,0.51386446,2891 -133736,COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1,0,0.30540365,9486 -133739,COC(=O)c1c(NC(C)=O)csc1C,0,0.22254854,14901 -133778,CCOC(=O)C(=CNNc1ccsc1C(=O)OC)C(=O)OCC,0,0.25665027,12406 -133789,Cn1nccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.24175003,13453 -133811,O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.63436425,1296 -133834,CC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O,0,0.3501731,7486 -133840,CCn1c(O)c(C#N)c(C)cc1=O,0,0.2679745,11671 -133854,O=C(CC1NCCN(Cc2ccccc2)C1=O)Nc1ccccc1,0,0.24960868,12891 -133861,O=S(=O)(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.47987244,3574 -133864,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(OC)cc1,0,0.3179099,8867 -133887,Cc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.6931666,815 -133891,CC(C)(CC(=O)O)CC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.16926485,18932 -133892,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc3ccccc23)c1,0,0.43232375,4751 -133907,CCOC(=O)c1cc(Sc2ccccc2N)cc(C(=O)OCC)n1,0,0.34224817,7813 -133933,COc1ccc(-c2ccnc(-c3ccncc3)n2)cc1,1,0.3943038,5896 -133935,Cc1ccc(Oc2ncccc2NC(=O)CCCC(=O)O)c2c1CCC2,0,0.18446885,17764 -133970,C=CCn1c(SCc2ccccc2Cl)nnc1-c1sc2nc(C)cc(C)c2c1N,1,0.4491288,4287 -133986,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,0,0.17817888,18246 -134025,c1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1,0,0.64042264,1241 -134034,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O,0,0.37685683,6460 -134036,CNC(=O)c1ccccc1Sc1ccccc1CO,0,0.27012894,11536 -134053,C=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1,0,0.24211344,13424 -134058,CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1,0,0.18280986,17894 -134073,CCOC(=O)c1ccc(Nc2c(OCC)c(=O)c2=O)cc1,0,0.35886788,7131 -134103,O=C(CNc1ccccc1C(=O)O)c1ccccc1,0,0.12185351,22113 -134114,Cc1cc2c(NC(=O)CC(C)(C)CC(=O)O)cccc2nn1,0,0.12997709,21670 -134129,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)c2cccnc2)cc1,0,0.42442176,4974 -134163,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(F)cc1,0,0.50067955,3142 -134188,NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1,0,0.32106546,8718 -134233,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COCC(=O)O,0,0.20842637,15945 -134270,COc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cn1,0,0.38664263,6146 -134286,Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.2991381,9835 -134287,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1,1,0.49948508,3169 -134291,O=C1CC(C(F)(F)F)=NN1,0,0.23641677,13827 -134296,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1[nH]ncc1Br,0,0.3748931,6538 -134332,c1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1,0,0.31069985,9226 -134336,O=C(Nc1ccccc1)Nc1ccno1,0,0.25017375,12848 -134337,COCCCNC(=S)NNC(=O)c1csc(C)n1,0,0.32823035,8386 -134356,Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1,0,0.3954053,5858 -134367,O=C(NC1CCCCNC1=O)c1ccccc1,0,0.24568304,13171 -134384,Cc1cc(NC(=O)c2ccccc2)n(C(C)(C)C)n1,0,0.2949779,10054 -134431,O=C(NNc1cc(Cl)cc(Cl)c1)c1c(F)cccc1Cl,0,0.4316219,4784 -134437,CC(C)c1ccc(N2C(=O)/C(=C/N(C)C)SC2=S)cc1,0,0.5027688,3102 -134471,COc1ccc(NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)cc1,0,0.36707833,6825 -134522,CC(C)NC(=O)NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O,0,0.2113563,15721 -134527,CN1N=C2c3ccccc3CCC2C1c1ccc(C(F)(F)F)cc1,0,0.7027336,753 -134551,COC(=O)CSc1ncnc2c(C)csc12,0,0.169378,18918 -134555,COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2N)c1,0,0.6275604,1376 -134556,Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1,0,0.52062887,2768 -134573,O=C(CSc1nnc2n1CCCN2)c1ccccc1,0,0.12332219,22032 -134581,Cn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1,0,0.2779117,11053 -134595,CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.2791454,11001 -134596,Cc1cc(Cl)ccc1NC(=O)/C=N/O,0,0.3276943,8410 -134617,CNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.1489511,20413 -134637,CC(=O)/C(C=Nc1noc(C)c1Br)=C(\C)O,0,0.25083938,12803 -134678,N/C(=N\OC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(Cl)cc1,0,0.33034778,8292 -134727,COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Nc1ccc(F)cc1F,0,0.48549804,3449 -134756,O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1,0,0.23023787,14296 -134784,CC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1,0,0.19398978,17041 -134808,CNC(=S)N/N=C/c1ccc(N(C)C)cc1,0,0.7388048,546 -134838,CCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1,0,0.14411846,20768 -134842,O=C1CSC(c2ccncc2)N1Cc1ccc(F)cc1,0,0.2337197,14042 -134856,CC(C)(C)NC(=O)NCc1cccnc1,0,0.18770058,17520 -134862,C/C(=N\O)C(=O)Nc1ccccc1,0,0.26608044,11790 -134889,O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccc(Cl)cc1,0,0.33649302,8042 -134936,COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.3174334,8899 -134963,CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1Cl,0,0.5432857,2426 -134964,CCOC(=O)c1nc(C)nc(Sc2n[nH]c(-c3ccccc3)n2)c1C,0,0.41901124,5153 -134984,NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1,0,0.5038983,3073 -134985,CNC(=O)NNC(=O)c1nc(-c2ccccc2)c(C)o1,0,0.31731942,8903 -134999,CCc1ccccc1-n1nnnc1-c1cnccc1C(F)(F)F,0,0.41191825,5346 -135023,CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,0,0.30552858,9477 -135024,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)cc1,0,0.29761612,9912 -135035,C#CC(C)OC(=O)Nc1cnccc1C(F)(F)F,0,0.33372018,8157 -135046,CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)c1,0,0.31605506,8972 -135098,CNC(=O)c1ncoc1-c1ccc(Cl)cc1,0,0.2659158,11802 -135114,O=C(Nc1ccc(Cl)cc1)OC1CN2CCC1CC2,0,0.25324535,12649 -135115,O=C(Nc1ccc(C(F)(F)F)cc1)OC1CN2CCC1CC2,0,0.23477551,13953 -135204,CNC(=S)NNC(=O)c1sc(-c2cc(C)on2)nc1C,0,0.32131585,8701 -135207,CN1C2CCC1CC(NC(=O)CSc1ccc(Cl)cc1)C2,0,0.25064778,12813 -135212,COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCC(=O)O)cc1,0,0.12868436,21757 -135229,CC(=O)Nc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1Cl,0,0.2110512,15744 -135259,CC1CC(NC(=O)/C=C/C(=O)O)CC(C)(C)C1,0,0.28605732,10565 -135272,Cc1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c(C)cc1Cl,0,0.2230653,14865 -135273,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.24906622,12924 -135280,O=C(O)CCc1ccccc1OC(=O)c1ccccc1,0,0.20994091,15828 -135283,O=C(O)/C=C/C(=O)NCc1csc2ccccc12,0,0.09191447,23319 -135284,Cc1ccc(Cl)cc1NC(=O)CCC(=O)O,0,0.12348287,22020 -135298,CCOC(=O)c1cnc(COc2ccccc2Cl)[nH]c1=O,0,0.22351097,14824 -135305,O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24767879,13031 -135312,O=C1NCCCCC1NS(=O)(=O)c1ccc(F)c(F)c1,0,0.13726175,21207 -135328,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1,0,0.19964002,16645 -135332,COc1cccc(NC(=O)c2c(C)cc(C)cc2CC(C)(C)C(=O)O)c1,0,0.37288317,6612 -135365,N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.162662,19441 -135389,CCOC(=O)Cc1csc(NC(=O)CCC(=O)O)n1,0,0.1045063,22896 -135393,COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC,0,0.35985377,7097 -135397,FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1,0,0.26387843,11937 -135424,COc1ccc(Oc2c(C)nc(SCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1,0,0.22974446,14331 -135438,N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.18633434,17611 -135455,CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1,0,0.4245814,4970 -135494,CCOC(=O)Cc1csc(NC(=O)CC(C)(C)CC(=O)O)n1,0,0.11338072,22523 -135515,O=S(=O)(c1c(Cl)sc(Cl)c1Br)N1CCCC1,0,0.2590412,12237 -135533,COc1cc(Nc2ncnc(N)n2)cc(OC)c1,0,0.4362246,4635 -135556,Cc1ccc2nc3c(nc2c1C)C(O)=C3O,0,0.79296994,306 -135559,COc1ccc(C2c3c(nc(C)[nH]c3=O)Oc3c2c(=O)oc2ccccc32)cc1,0,0.3940171,5903 -135571,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(O)c(O)c1,0,0.21602139,15364 -135598,COC(=O)c1n[nH]n(-c2ccc(F)c(Cl)c2)c1=O,0,0.3502099,7481 -135618,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.32597727,8488 -135628,Nc1c(C(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1,0,0.1348049,21368 -135645,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nccs1,0,0.2764129,11148 -135669,COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C,0,0.40487072,5552 -135679,NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,1,0.64483815,1197 -135706,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc(Cl)cc1,0,0.75852066,438 -135714,O=C(Nc1ccc(Cl)cc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O,0,0.27519828,11238 -135744,CS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.29813367,9881 -135771,Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.24439733,13274 -135772,O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1ccccc1-2,0,0.62447447,1401 -135787,O=C1CC(CSc2ccc(Cl)cc2)=NN1,0,0.24865054,12955 -135795,NS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1,0,0.7179794,664 -135800,N#Cc1c(NCCO)ccc([N+](=O)[O-])c1NCCO,0,0.4175223,5186 -135830,COC(C[C@@H](O)[C@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.24663535,13093 -135834,CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.22891618,14396 -135837,COC(C[C@@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.2545372,12560 -135844,COC(C[C@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC,0,0.16927756,18930 -135877,CSC1=C(C#N)C(=O)NC(c2ccccc2O)S1,0,0.37134764,6658 -135897,COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1,0,0.71540624,678 -135918,CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21,0,0.29364222,10128 -135923,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.28035998,10933 -135934,CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1,1,0.53133357,2615 -135935,CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1,0,0.34903303,7534 -135944,CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.27823204,11037 -135949,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4ccccc43)C21,0,0.115961105,22412 -135970,CNC(=O)c1nc(C)c(C2(C)CC(c3cccc([N+](=O)[O-])c3)=NO2)s1,0,0.3174952,8892 -135978,C=CCNC(=O)C1CC2Cn3c(nc4cc(C)c(C)cc43)C2N1C,0,0.12910555,21727 -135995,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccncc2)=NO1,0,0.2905871,10287 -135997,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.34645888,7626 -135998,Fc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.2728696,11369 -136006,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.060904913,23883 -136013,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])cc1,0,0.12292607,22051 -136026,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.14572519,20644 -136038,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.08565952,23477 -136050,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1,0,0.101442724,23023 -136054,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1,0,0.10047747,23066 -136059,COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1,0,0.11677663,22362 -136077,COc1cc(O)c(C(CCN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.34331477,7769 -136096,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.5155822,2862 -136115,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1,0,0.31811228,8857 -136117,CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.23573859,13873 -136137,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1,0,0.45070645,4240 -136171,COc1cc(O)c(C(CC(=O)N2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,0,0.31207246,9154 -136172,COc1ccc(C(CC(=O)N2CCCCC2)c2c(O)cc(OC)cc2OC)cc1,0,0.29739368,9929 -136178,C[C@@]12CCC=C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C2=O,0,0.32947674,8332 -136181,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1,0,0.11451877,22476 -136202,C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1)N(Cc1ccccc1)C2=O,0,0.3236161,8591 -136209,COc1ccc(C2C3C=CCC(c4cccc(-c5ccc(C)cc5)c4)C3C(=O)N2Cc2ccccc2)cc1Cl,0,0.20262533,16397 -136212,CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1,0,0.32559246,8505 -136256,COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.3280987,8392 -136293,CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1,0,0.18480542,17732 -136316,COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1,0,0.39837673,5760 -136323,CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1,0,0.44670773,4358 -136331,COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.4822828,3529 -136338,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1OC,0,0.2639918,11929 -136343,COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1,0,0.28297234,10766 -136353,COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(C)CCC2=O)cc1,0,0.20347114,16317 -136355,CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)CC(C)C)CC1,0,0.17805818,18258 -136384,C=CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c1ccccc1Br,0,0.3632333,6979 -136397,O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(C(F)(F)F)cc1,0,0.14183833,20915 -136412,O=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1,0,0.26345912,11967 -136428,C=CCC(COCc1ccccc1)NS(=O)(=O)c1ccccc1Br,0,0.35071066,7455 -136434,Cc1cccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)c1,0,0.1472273,20549 -136450,C=C1CCN(C(C)C(=O)OC)S(=O)(=O)c2ccccc21,0,0.14832073,20461 -136451,C=C1CCN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.11708828,22349 -136458,C=C1CCN([C@@H](C)C(=O)OCc2cccc(C)c2)S(=O)(=O)c2ccccc21,0,0.20965071,15849 -136462,O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccccc1Cl,0,0.3619935,7023 -136485,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.25743055,12349 -136496,FCCN(CCF)c1cccc(Cl)c1,0,0.3199453,8774 -136533,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C,0,0.16528414,19239 -136552,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1,0,0.19585371,16903 -136554,Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)c1,0,0.22160956,14978 -136558,CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.20011929,16597 -136567,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1,0,0.22035025,15068 -136584,Cc1cc(=O)[nH]c(=S)[nH]1,0,0.22460361,14731 -136586,CCN(CC)C(=O)c1cccc(C)c1,0,0.27788585,11055 -136615,CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C,0,0.19814777,16758 -136647,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0,0.41776773,5178 -136648,CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,0,0.320693,8739 -136650,CC(=O)N[C@H](CC(C)C)C(=O)O,0,0.19900826,16698 -136654,NC(CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0,0.060493924,23885 -136666,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,0,0.5374598,2521 -136677,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0,0.1889649,17424 -136687,CCC(=O)O[C@@]1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)C(O)C[C@]21C,0,0.7120533,692 -136696,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0,0.19243044,17165 -136725,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0,0.3374824,8007 -136749,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,0,0.47753635,3628 -136814,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0,0.1959319,16896 -136818,N[C@H](CC(=O)O)C(=O)O,0,0.13270976,21497 -136849,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1,0,0.35780573,7170 -136858,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.85614306,134 -136880,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0,0.5196114,2792 -136909,O=C(c1ccccc1)C(O)c1ccccc1,0,0.40815043,5462 -136911,O=C(O)C(Cl)Cl,0,0.32038316,8753 -136918,CC(=O)OCC(COC(C)=O)OC(C)=O,0,0.22330071,14847 -136925,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,0,0.25797924,12307 -136940,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,0.49778977,3200 -136955,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0,0.22321579,14852 -136959,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0,0.24851303,12972 -136981,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.26562908,11831 -137003,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,0,0.1538821,20071 -137008,O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1C5C2[C@H]3C[C@H]46,0,0.31971925,8787 -137035,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0,0.2208443,15031 -137043,CCCCCCCCCCCCCC(=O)OC(C)C,0,0.32213852,8665 -137069,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.24813527,12995 -137088,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0.11733389,22335 -137143,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0,0.55393076,2256 -137144,N[C@@H](CSCCCO)C(=O)O,0,0.21918555,15146 -137174,NC(=O)OCCCc1ccccc1,0,0.23268545,14128 -137201,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,0,0.22133115,14999 -137213,O=[As]O[As]=O,0,0.3385312,7959 -137220,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,1,0.89740914,65 -137229,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0,0.09744365,23165 -137238,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.1550563,19993 -137242,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0,0.35947666,7111 -137245,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.28869772,10406 -137304,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.21495023,15442 -137308,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.31709844,8920 -137317,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,0,0.33559296,8074 -137349,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,0,0.3159709,8975 -137356,CC(=O)Oc1cccc(C)c1,0,0.28211528,10822 -137372,CC1CCC(C(C)C)C(O)C1,0,0.33558825,8075 -137377,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0,0.370441,6697 -137379,O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21,0,0.28852704,10418 -137401,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0,0.20894001,15908 -137410,CSCCC(N)C(=O)O,0,0.23305221,14099 -137412,COc1ccc(/C=C/C(=O)OCCC(C)C)cc1,0,0.56924856,2007 -137421,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,0,0.28171083,10849 -137424,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0,0.24896243,12930 -137433,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0,0.06127901,23879 -137435,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0,0.21190019,15679 -137441,CC12C=CC(=O)C=C1[C@@H](F)CC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CO,0,0.3169472,8926 -137467,CC(=O)OCC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,0,0.29699817,9951 -137483,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,0,0.45036116,4257 -137485,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,0,0.4784298,3608 -137503,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.15832947,19761 -137512,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0,0.33732125,8013 -137513,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,0,0.30316404,9598 -137525,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,0,0.60715127,1579 -137544,O=C(CN1CCNCC1)NC1CCCCC1,0,0.3000481,9786 -137556,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,0,0.47594258,3646 -137566,O=C(O)CNC(=O)c1ccccc1I,0,0.07179702,23754 -137571,NC(N)=NCC1COc2ccccc2O1,0,0.25664458,12407 -137594,O=C(OC1CN2CCC1CC2)c1ccccc1,0,0.14589861,20628 -137621,O=C1c2ccccc2C(=O)C1c1ccc(F)cc1,0,0.5673904,2037 -137635,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,0,0.5399036,2483 -137641,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,0,0.63650215,1280 -137643,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,0,0.1641871,19325 -137648,Cc1ccc2c(Br)cc(Br)c(O)c2n1,0,0.75689137,451 -137650,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,1,0.70006335,767 -137658,O=C(Nc1ccc(O)cc1)c1ccccc1O,0,0.5167279,2836 -137664,CCCCCCOC(=O)c1cccnc1,0,0.26305142,11995 -137670,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0,0.24772826,13026 -137676,O=C1CC[C@@H](C(=O)O)N1,0,0.17130812,18780 -137681,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,0,0.35015455,7487 -137688,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0,0.2108271,15767 -137699,CCOC(=O)c1ccc(O)cc1,0,0.2727286,11378 -137701,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,0,0.6333967,1309 -137710,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.20190002,16458 -137717,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,0,0.28629658,10549 -137724,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0,0.14105225,20974 -137778,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,0,0.39943784,5721 -137808,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.22116315,15011 -137813,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0,0.27085993,11498 -137826,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,0,0.2620071,12061 -137830,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,0,0.5732098,1958 -137855,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,0,0.4583556,4050 -137857,O=c1[nH]c(=O)n(C2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0,0.20322509,16336 -137880,CCOc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.29622722,9990 -137934,O=C(NCc1ccccc1)NC1CCCCC1,0,0.222763,14886 -137972,Cc1ccccc1NC1=NCCCS1,0,0.25889772,12247 -137980,Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3Cl)cs2)n(C)c1=O,0,0.09075596,23354 -137987,CC(C)(C)C(=O)C(CO)(Oc1ccc(Cl)cc1)n1cncn1,0,0.17629705,18403 -138042,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.29482773,10063 -138056,CC1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1,0,0.09083906,23352 -138072,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(C#N)cc2)c1,0,0.5487773,2332 -138074,CCOC(=O)c1cc(CC)sc1N,0,0.26563364,11830 -138082,CC(C#N)Sc1ncnc2sc3c(c12)CCC3,0,0.55720043,2212 -138088,COc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.28049955,10921 -138092,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)c2nccn2C)c1OC,0,0.13088195,21605 -138121,O=C1COc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc2N1,0,0.25213626,12723 -138149,O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.14313816,20832 -138169,Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1,0,0.70036584,764 -138173,COc1cccc(C(=O)NCC(=O)N2CCC(C)CC2)c1,0,0.13184822,21548 -138174,CCn1c(=O)c(C(=O)CN2CC(C)OC(C)C2)c(N)n(Cc2ccccc2)c1=O,0,0.17096545,18803 -138197,COc1cccc(N(C(=O)c2cccs2)c2nc3ccccc3s2)c1,0,0.6437107,1211 -138249,COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2N)cc1OC,0,0.1420455,20901 -138308,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC,0,0.1769819,18348 -138312,Cc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)no1,0,0.10723854,22786 -138324,Cc1noc(C)c1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,0,0.196233,16876 -138351,CCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O,0,0.13114583,21589 -138384,CC(C)OC(=O)CCCCCN1C(=O)CSC1=S,0,0.20005785,16606 -138387,Cc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1,0,0.5109201,2954 -138397,O=C(O)c1cccc(Cn2cc(Cl)cn2)c1,0,0.12510984,21946 -138409,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2,0,0.25859886,12270 -138420,O=C(O)CCNS(=O)(=O)c1ccccc1,0,0.16744295,19072 -138437,O=S(=O)(c1ccc(Cl)cc1)c1ccccn1,0,0.36316484,6982 -138440,N#CCCN(Cc1cccnc1)C(=O)Nc1cccc(Cl)c1,0,0.22744514,14521 -138447,CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,0,0.13185008,21547 -138465,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)CC#N,0,0.26576802,11814 -138474,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F,0,0.2739489,11299 -138480,O=C(COc1ccccc1)Nc1nc(-c2cccs2)cs1,0,0.20426533,16252 -138527,CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,0,0.22480704,14711 -138571,CCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0,0.19155604,17238 -138572,COc1ccccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.30776724,9364 -138583,COc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1OC,0,0.44384438,4442 -138648,CCS(=O)c1ccccc1C(=O)O,0,0.18838128,17466 -138655,Cc1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13668162,21246 -138729,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,0,0.22389735,14795 -138745,O=C(COC(=O)c1ccco1)Nc1ccccc1,0,0.09868567,23128 -138759,O=C(NC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.32269296,8634 -138764,CCOC(=O)C1CCN(c2ncnc3c2oc2ccccc23)CC1,0,0.19237156,17170 -138769,COc1ccc(NS(=O)(=O)c2ccc(N)c(C(=O)O)c2)cc1,0,0.12474274,21960 -138770,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OC)cc3)nnc12,0,0.20673536,16073 -138834,CC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1,0,0.19346617,17075 -138835,COc1cc(C(=O)Nc2ccncc2)cc(OC)c1OC,0,0.4628173,3949 -138848,O=C(NCCCn1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.19061828,17316 -138873,CCC(CC)NC(=O)c1n[nH]c(=O)c2ccccc12,0,0.19130743,17255 -138888,COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1,0,0.16385768,19347 -138898,COCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)SC1=Nc1ccccc1,0,0.18247922,17921 -138901,CSc1ncccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.11644655,22381 -138916,COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.17073312,18818 -138917,COC(=O)CSc1nc2ccccc2o1,0,0.12688969,21846 -138921,C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccccc1,0,0.18252939,17919 -138925,CCOC(=O)c1cnn(-c2nc(C)cc(C)n2)c1N,0,0.32090575,8728 -138934,O=C(O)c1ccc(N2CCCC2=O)cc1,0,0.12064513,22189 -138946,COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.2603128,12153 -138977,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1,0,0.3061816,9446 -138991,O=C(O)Cn1nc(-c2ccc(F)cc2)oc1=O,0,0.110790804,22625 -139044,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1,0,0.2571585,12365 -139055,Cc1ccc(OCCSc2nnc(-c3ccncc3)n2C)cc1,0,0.21896197,15158 -139095,O=C(OCc1c(Cl)cccc1Cl)c1ccccn1,0,0.28458667,10656 -139104,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)nc2n1,0,0.21338177,15578 -139108,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C,0,0.3299491,8310 -139109,O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.31576273,8981 -139131,O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1,0,0.19631968,16872 -139135,Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.20284693,16374 -139155,COc1ccc(C(=O)O)cc1S(=O)(=O)NCCCN1CCCC1=O,0,0.08901655,23400 -139172,COc1cc(CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.5296204,2637 -139243,Cn1cnnc1SCC(=O)c1c[nH]c2ccccc12,0,0.121228404,22155 -139297,C/C(=C\C#N)n1nc(C)cc1N,0,0.3954412,5855 -139316,Cc1ccc(C(C)C)c(OCC(O)CN2CCOCC2)c1,0,0.17551526,18472 -139317,CCOc1ccc(-c2nnc(N)o2)cc1,0,0.21364643,15556 -139342,COc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12,0,0.4450666,4403 -139350,CN1CC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O,0,0.15500581,19997 -139395,Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O,0,0.17025855,18849 -139405,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.19454463,16994 -139409,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2,0,0.14153062,20931 -139420,COc1ccc(C(CNC(=O)COc2ccccc2OC)N(C)C)cc1OC,0,0.22639592,14612 -139447,Cc1ccccc1CN(c1ccc(C(N)=O)cc1)S(C)(=O)=O,0,0.29932255,9831 -139450,O=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1,0,0.26938984,11580 -139451,O=C1C=C(c2ccccc2)C(O)(c2ccccc2)C1,0,0.35481292,7300 -139457,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccccc1OC(F)F,0,0.15963161,19678 -139466,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1,0,0.34012562,7910 -139505,Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O,0,0.2239405,14788 -139517,CCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.166774,19127 -139555,CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2O1,0,0.12317715,22043 -139572,O=C(C(F)C(F)(F)F)N1CCN(c2ccccc2)CC1,0,0.32975712,8322 -139577,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C,0,0.07422988,23717 -139627,CC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1,0,0.19453447,16996 -139640,Cc1ccc(C)n1-n1cnc2scc(-c3cccs3)c2c1=O,0,0.32615978,8479 -139649,Cc1cc(C)n2nc(C(=O)OCCOc3cccc(Br)c3)nc2n1,0,0.33344728,8169 -139660,CC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.21276048,15626 -139677,Cc1nc2ccccn2c1C(=O)c1ccccc1,0,0.35598472,7246 -139690,CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.23351355,14061 -139728,CCOC(=O)Nc1sc(C)nc1-c1ccccc1,0,0.37543544,6516 -139762,O=S(=O)(NCCc1ccccn1)c1ccc(F)c(F)c1,0,0.21988644,15098 -139774,O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1,0,0.47346604,3703 -139780,Cc1ccc2nc(NC(=O)c3cccs3)sc2c1,0,0.50419754,3065 -139793,Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1,0,0.33330384,8176 -139816,O=C(COC(=O)c1cccs1)NC1CCCCC1,0,0.1628871,19415 -139817,COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1,0,0.22230057,14924 -139823,CNC(=O)CSCCn1c(SCC(=O)NC)nc2ccccc2c1=O,0,0.08624,23468 -139828,N#CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21,0,0.5234214,2731 -139848,CCOC(=O)c1sc(NC(=O)c2ccc(Br)o2)cc1C,0,0.18928862,17404 -139853,CCN=C1SC(CC(=O)Nc2ccccc2)C(=O)N1CC,0,0.12104949,22165 -139888,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1,0,0.203676,16305 -139909,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c1C,0,0.34192505,7829 -139950,CC1CN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1,0,0.1748517,18511 -139961,CC(C)c1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.21491581,15444 -139968,Cc1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1,0,0.15761597,19811 -139988,CC(=O)Nc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.31031048,9233 -140019,COc1ccccc1OCC(=O)NCc1cccs1,0,0.18372013,17827 -140038,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.30469117,9522 -140052,Cc1cc(C)cc(NC(=O)C2CCCC2)c1,0,0.26902094,11609 -140073,COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NCC1CCCCC1,0,0.14332515,20817 -140083,C=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1F,0,0.19572939,16914 -140106,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1,0,0.2553034,12501 -140128,N#CCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1F,0,0.17721944,18316 -140146,CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)s1,0,0.18632619,17612 -140154,O=P(O)(O)CP(=O)(O)O,0,0.3140604,9066 -140173,COc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1OC,0,0.11103446,22614 -140189,CCSc1nnc(N)s1,0,0.13456511,21391 -140190,Cn1c(N)c(C(=O)COC(=O)c2ccco2)c(=O)n(C)c1=O,0,0.06285131,23866 -140199,Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1,0,0.59120405,1751 -140219,COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1,0,0.5460547,2373 -140221,Cc1ccccc1C1=NC(c2ccc(F)cc2F)ON1,0,0.51826054,2815 -140264,N#Cc1cc(N)c(Nc2ccccc2)cc1C#N,0,0.56538504,2072 -140292,Cc1noc(C)c1COC(=O)Cc1ccc(Cl)c(Cl)c1,0,0.2958162,10009 -140299,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C,0,0.24714123,13058 -140303,CCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1,0,0.15305425,20141 -140306,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)(C)CC)cc2)CC1,0,0.1805151,18072 -140319,CC(C)n1c(-c2ccco2)csc1=Nc1cccnc1,0,0.35848644,7143 -140324,CCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1,0,0.5580944,2190 -140334,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.20270452,16385 -140371,CN=c1scc(C)n1/N=C/c1ccc(O)cc1,0,0.3885899,6080 -140377,CSCCC(NC(N)=O)C(=O)NCC1CCCCC1,0,0.15293989,20145 -140378,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,0,0.13785718,21172 -140389,O=C(O)C1(c2ccc(Cl)cc2)CCC1,0,0.39813098,5767 -140401,CNS(=O)(=O)c1ccc(NC(=O)C(CCSC)NC(N)=O)cc1,0,0.1029178,22956 -140441,COP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C,0,0.40191603,5642 -140447,Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F,0,0.24712761,13061 -140469,COc1ccc(NC(=O)CSc2nncs2)cc1OC,0,0.24881817,12942 -140476,COc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O,0,0.44875553,4294 -140493,CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21,1,0.89011824,72 -140511,O=C1c2ccccc2C(=O)N1c1ccccc1S(=O)C(F)(F)F,0,0.39461803,5887 -140533,CCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1,0,0.07524353,23702 -140559,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1,0,0.16985743,18884 -140571,O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1,0,0.19945812,16665 -140587,COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.22098905,15023 -140615,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH]c1=O,0,0.06993176,23782 -140645,CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1,0,0.1682972,19007 -140647,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl,0,0.12187674,22112 -140724,CCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,0,0.49952647,3168 -140727,Cc1c(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(=O)n(-c2ccccc2)n1C,0,0.25515872,12511 -140731,CCCCn1c(SCC(=O)N2CCC(C)CC2)nc2cc(S(N)(=O)=O)ccc21,0,0.17249303,18682 -140736,C=CCn1c(SCC#N)nc2ccccc2c1=O,0,0.33468175,8120 -140749,CC1CCCC(C)N1C(=O)COC(=O)c1ccc[nH]c1=O,0,0.13163178,21561 -140771,CCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1,0,0.19707793,16824 -140782,CN=c1scc(C)n1/N=C/c1ccc(O)cc1O,0,0.697852,782 -140802,CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.21913978,15150 -140809,Cc1cc(/N=C/N(C)C)on1,0,0.31753454,8889 -140835,O=C(CSc1nnc(-c2ccccc2)o1)N1CCOCC1,0,0.08986643,23370 -140904,Cc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12,0,0.19416587,17028 -140921,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1,0,0.33615106,8049 -140944,CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.32861954,8362 -140962,CC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.20236158,16424 -140977,OC(c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1,0,0.41720095,5202 -140989,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.28012013,10952 -140997,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)cc1,0,0.5008873,3139 -141013,CCCCN1Cc2cc(C(=O)c3cc(F)ccc3O)cnc2NC1=O,0,0.31541917,8995 -141018,Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13856946,21128 -141186,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC,0,0.32697666,8435 -141223,COC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.20096098,16536 -141235,CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1,0,0.2511644,12784 -141256,O=C(O)COc1ccc(Oc2ccccc2)cc1,0,0.18281303,17893 -141257,Cc1ccc(-c2csc3nc(C)n(-n4c(C)ccc4C)c(=O)c23)o1,0,0.42256337,5036 -141258,CCSc1nnc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)s1,0,0.23172024,14197 -141273,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)C1,0,0.30311847,9604 -141275,CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1,0,0.28105798,10892 -141286,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.18171646,17988 -141288,COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.30042216,9765 -141296,Cc1nc(SCC(=O)N2CCOCC2)c2ccsc2n1,0,0.13384649,21422 -141302,COc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(OC)c1,0,0.371242,6661 -141311,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1,0,0.098351516,23139 -141315,Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)no1,0,0.23895895,13637 -141332,CCOC(=O)c1csc(NC(=O)c2ccc(OC)c(OC)c2)n1,0,0.22569115,14660 -141360,CCOP(=S)(OCC)c1ccc(N(C)C)cc1,0,0.31427372,9056 -141374,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2,0,0.17368044,18602 -141386,Clc1c(CSc2nc3ccccc3o2)nc2sccn12,0,0.37239265,6630 -141405,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16053274,19590 -141410,COCCOc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2o1,0,0.5009311,3137 -141424,O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCO2,0,0.07976381,23605 -141470,Brc1ccc(NCc2nnc3n2CCCCC3)cc1,0,0.2223333,14921 -141485,CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1cccs1,0,0.1503329,20330 -141488,C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1,0,0.16878499,18963 -141491,O=C(COC(=O)c1cccs1)c1ccccc1,0,0.21566512,15391 -141514,CC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,0,0.09467071,23251 -141569,CCn1c(N)nc2ccccc21,0,0.27434894,11280 -141580,O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1,0,0.26611793,11786 -141635,CC1CCCCC12NC(=O)N(CC(=O)c1ccc[nH]1)C2=O,0,0.14855592,20446 -141642,O=C(COC(=O)c1ccccn1)Nc1ccccc1Cl,0,0.16478617,19275 -141662,CC(C)CC(C(=O)NCc1ccccn1)N1C(=O)c2ccccc2C1=O,0,0.13853316,21132 -141673,CCOc1ncccc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.24894124,12936 -141677,CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O,0,0.12120136,22156 -141681,Nc1cc(Cl)ccc1N1CCOCC1,0,0.31121227,9196 -141686,O=C1CCC(C(=O)Nc2ccc(OC(F)F)cc2)N1,0,0.16285384,19416 -141711,FC(F)(F)c1ccc(-n2ccnc2)nc1,0,0.2020231,16451 -141721,c1csc(CNc2ncnc3sccc23)c1,0,0.3123202,9148 -141760,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC,0,0.23323064,14084 -141787,CSCCC1NC(=O)NC1=O,0,0.16111529,19556 -141851,C=CCn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2,0,0.31318268,9104 -141857,CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13044514,21639 -141881,Cc1cc(C)n2cc(CSc3nc4cc(Cl)ccc4o3)nc2n1,0,0.41040853,5392 -141915,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCC1,0,0.17289001,18652 -141946,O=C(COc1ccc2ccccc2c1)N1CCN(c2ccccc2O)CC1,0,0.17441145,18538 -141980,COc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O,0,0.342158,7816 -142004,CCOc1ccccc1-n1nnnc1SCc1nc2ccccc2s1,0,0.2571664,12364 -142015,O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1,0,0.2961958,9993 -142021,O=C(NCc1ccc(Cl)cc1Cl)c1ccccn1,0,0.19151823,17240 -142038,Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl,0,0.17622374,18412 -142072,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccccc2)c1Cl,0,0.33614528,8051 -142094,CCOCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O,0,0.23637706,13831 -142098,CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1,0,0.20034757,16578 -142114,CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1,0,0.528523,2655 -142133,O=C(CCC(=O)c1cccs1)NCc1ccccc1,0,0.127575,21808 -142140,Cc1cc(NC(=O)COc2ccccc2)n(-c2ccccc2)n1,0,0.14699754,20567 -142144,CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,0,0.1880374,17490 -142215,CCOC(=O)c1ccccc1NC(=O)CSc1nccn1C,0,0.14080012,20990 -142242,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ncnc2ccccc12,0,0.2285457,14433 -142264,CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.09888017,23122 -142276,O=C1CN(C(=O)c2cccs2)c2ccccc2N1,0,0.3762712,6492 -142279,NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1,0,0.16136388,19536 -142303,Cc1ccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)cc1,0,0.14185846,20913 -142329,Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccncc1,0,0.25302586,12666 -142331,NC(=O)COC(=O)CCCc1c[nH]c2ccccc12,0,0.12927198,21715 -142350,O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1,0,0.2811002,10889 -142376,Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1,0,0.3030004,9610 -142382,CCOC(=O)CCCNC(=O)COC(=O)c1cccc(C)c1O,0,0.12544152,21926 -142419,COc1ccc(CNC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.25037083,12830 -142436,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2,0,0.10014233,23078 -142437,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc2C1,0,0.40745872,5486 -142447,CCC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1,0,0.1299648,21671 -142504,O=C(O)c1cc2c(s1)-c1ccccc1OC2,0,0.32309166,8610 -142565,CCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCc2ccco2)cc1OCC,0,0.13740374,21196 -142600,COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C,0,0.20266041,16393 -142604,CCCCOc1ccc(OCCNS(=O)(=O)N(C)C)cc1,0,0.32838023,8379 -142634,CCCCCN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.21495979,15441 -142661,CC(=O)N=c1sc(C(C)(C)C)c(C)n1C,0,0.24526928,13209 -142675,CCOCCCn1c(SCC(=O)NC(C)C)nc2ccccc2c1=O,0,0.1483339,20460 -142690,CC(=O)NCc1ccc(-c2csc(N)n2)s1,0,0.23397969,14021 -142758,Nc1nc(SCC(=O)NCc2ccccc2)n[nH]1,0,0.15402229,20058 -142778,CC(SC1CCCC1)C(=O)NC(C)(C#N)C(C)C,0,0.30902237,9303 -142822,CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1,0,0.14880441,20426 -142904,Cc1cccc(NC(=O)CSCc2c(C)noc2C)c1C,0,0.11481115,22461 -142931,COc1ccc(OCCN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1,0,0.42418325,4980 -142936,Cc1cccc(NC(=O)c2ccccn2)c1C,0,0.34899777,7535 -142945,COc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1,0,0.18259507,17910 -142982,CCC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C,0,0.14927681,20384 -142986,COC(=O)c1cc(NC(=O)CN2CCOCC2)cc(C(=O)OC)c1,0,0.12617695,21883 -142992,N#Cc1ccsc1NC(=O)CSc1ncnc2ccccc12,0,0.47973692,3579 -143000,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)N(CC)CC)c1C,0,0.1308642,21607 -143048,CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.16293277,19412 -143089,Cc1ccc(N=C2NC(=O)CS2)c(C)c1,0,0.42513418,4957 -143109,Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1,0,0.39320317,5932 -143140,CCOC(=O)c1[nH]nc(-c2c(O)cc(C)cc2O)c1-c1csc(C)n1,0,0.75137115,477 -143147,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccco1,0,0.2942998,10091 -143163,O=C(C1COc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1,0,0.24119575,13487 -143198,CCOCCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.16261508,19443 -143210,CCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,0,0.25352725,12639 -143221,CS(=O)CSc1nc2c(cc1C#N)CCCC2,0,0.25019446,12844 -143244,CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1,0,0.2438804,13307 -143251,CCn1nccc1C(=O)Nc1cc(Cl)ccc1Cl,0,0.32233778,8651 -143269,CCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1,0,0.20552246,16159 -143279,Cc1ccc(F)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0,0.31502393,9019 -143312,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c(OC)c1,0,0.25211406,12725 -143322,CCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.36105168,7046 -143325,COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC,0,0.3441776,7717 -143359,COc1ccc(CCNC(=O)CCN2C(=O)C(C)Oc3ccc(C)cc32)cc1OC,0,0.09731989,23169 -143370,Nc1cc(-c2nn[nH]n2)ccc1F,0,0.20109236,16518 -143403,COc1ccccc1-c1cc(C(=O)Nc2ccccc2SC)no1,0,0.5551105,2236 -143423,CCn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21,0,0.22093901,15027 -143437,COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1,0,0.42219943,5053 -143457,Cc1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.23476952,13954 -143460,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.16196303,19496 -143468,CCCCN(C)CCCNC(=O)c1cccc(N2CCCC2=O)c1,0,0.12812845,21785 -143486,CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O,0,0.088522896,23406 -143580,Nc1ccc(-n2ccnc2)cc1,0,0.3068056,9408 -143582,Cc1ccc(CN2C(=O)CCC2C(=O)NCCN(CC(C)C)CC(C)C)cc1,0,0.14127554,20955 -143591,CC(=O)Nc1nonc1NC(=O)CSc1ccccn1,0,0.19847889,16733 -143624,Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1,0,0.45438305,4139 -143651,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1ccccc1F,0,0.2731468,11349 -143673,CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21,0,0.2566017,12411 -143692,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1,0,0.21146227,15714 -143698,COc1ccc(C(C(=O)NC2CCCCC2)N2CCC3(CC2)OCCO3)cc1,0,0.24797891,13008 -143772,CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O,0,0.22118552,15010 -143779,COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccccn3)C2)c1,0,0.44784117,4324 -143795,COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.20003201,16608 -143800,COCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.25209355,12726 -143822,O=C(CNS(=O)(=O)c1ccc(Br)s1)Nc1ccc2c(c1)OCCO2,0,0.2504528,12825 -143824,CCOc1ccc(-n2c(=O)cc(N3CCN(c4ccc(F)cc4)CC3)[nH]c2=O)cc1,0,0.40951905,5419 -143841,CC(C)NC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.1932593,17099 -143845,C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1,0,0.21024531,15809 -143850,COCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1,0,0.19316201,17106 -143858,O=C(O)CCS(=O)(=O)Cc1ccccc1F,0,0.19442056,17006 -143892,Cc1ccc(Cn2c(CN3CC(C)OC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.17266074,18665 -143913,CCOC(=O)c1sc2ncnc(N3CCN(C(=O)OCC)CC3)c2c1C,0,0.24962297,12888 -143914,CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,0,0.4382151,4580 -143923,CCCCCc1nc2c(=O)[nH]c3ccccc3c2o1,0,0.4689647,3808 -143931,O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)N1CCOCC1,0,0.1335643,21439 -143951,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1,0,0.20497145,16202 -143958,Cn1cnnc1SCC(=O)NCc1cccc(C(F)(F)F)c1,0,0.09645167,23196 -143965,COc1ccc(-c2nc3n(n2)C(c2ccccc2)C2=C(CCCC2=O)N3)cc1OC,0,0.42921934,4839 -143984,CCOC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12,0,0.12797941,21788 -143987,COC(=O)c1[nH]c2c(c1C)C(=O)CCC2,0,0.35615072,7239 -143991,COC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.13891047,21101 -143992,COc1ccc(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)cc1,0,0.20878851,15920 -144008,COC(=O)C(CCSC)NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.13489066,21360 -144013,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)C(C)(C)C)CC2)cc1,0,0.25091988,12799 -144017,O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1ccco1,0,0.21004817,15821 -144026,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1OC,0,0.42030382,5115 -144028,CCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C,0,0.13631076,21271 -144036,CCOC(=O)c1sc(=NC(=O)c2cccc(OC)c2)n(C)c1C,0,0.28509733,10629 -144086,CCS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1,0,0.27163193,11446 -144094,CCCS(=O)(=O)NCCc1cc2ccc(C)cc2[nH]c1=O,0,0.36616924,6864 -144104,CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.25581762,12470 -144119,CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.24400072,13300 -144120,COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3)c(C)nc12,0,0.32691208,8438 -144127,Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2n1C,0,0.3968898,5805 -144135,CCOc1ccc(NC(=O)N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)cc1,0,0.44443917,4425 -144149,COc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccccc2C)cc1,1,0.39687926,5808 -144153,O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)Cc1ccco1,0,0.24291004,13377 -144191,O=C(CCn1cccc1)NCCc1ccc(Cl)cc1,0,0.10488011,22884 -144207,Cc1ccccc1-c1nc(CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c(C)o1,0,0.10565898,22852 -144208,COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1,0,0.15026903,20331 -144209,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c2ccccc21,0,0.19632076,16871 -144234,COC(=O)C1C2C=CC3(CN(c4cccc(C)c4)C(=O)C13)O2,0,0.22312085,14864 -144242,CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OC)c2)C1,0,0.22890714,14397 -144295,COCCN(C(=O)Nc1ccc(OC)cc1OC)C1CCN(C(C)=O)CC1,0,0.12929432,21713 -144310,CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12,0,0.28310564,10760 -144311,O=C(CSc1c[nH]c2ccccc12)N1CCOCC1,0,0.112105586,22578 -144317,CCOC1(C(F)(F)F)NC(=O)N(Cc2ccc(OC)cc2)C1=O,0,0.30685216,9405 -144370,Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)no1,0,0.4537806,4158 -144375,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21,0,0.07653391,23676 -144432,Cc1nc2sc(C(c3ccco3)N3CCOCC3)c(O)n2n1,0,0.2173797,15273 -144449,O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCCC1,0,0.21306081,15601 -144454,COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.29633904,9986 -144461,COc1ccc(C)cc1NC(=O)c1cnc2n(c1=O)CCS2,0,0.27025592,11525 -144466,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,0,0.6602324,1072 -144469,COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)cc1OC,0,0.31762454,8882 -144478,COC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1,0,0.23047014,14282 -144492,CC1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.22938411,14357 -144496,Cc1ccc(C2CC(c3ccccc3OC(F)F)Nc3ncnn32)cc1,0,0.43450466,4688 -144516,COC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.30648553,9426 -144538,CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O,0,0.25027928,12838 -144539,CCOc1cccc(NC(=O)C2CC(=O)N(C)C(=Nc3cccc(F)c3)S2)c1,0,0.27361062,11318 -144545,COC(=O)CN1C(=O)CSc2ncccc21,0,0.09808696,23142 -144549,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC,0,0.35172784,7411 -144551,CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.16232774,19468 -144552,C/C(=N\O)C(=O)NCC1CCNCC1,0,0.23635043,13832 -144560,CCc1c(C(=O)NCCc2ccc(OC)c(OC)c2)[nH]c(C)c1C(C)=O,0,0.34473518,7694 -144564,O=c1cc(CO)oc(CN2CCN(c3ccccc3F)CC2)c1O,0,0.3141336,9062 -144568,Cc1cccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1,0,0.22234616,14919 -144574,CCC1CCCCN1CCCn1c(=S)[nH]c2ccccc2c1=O,0,0.23749182,13744 -144588,Cc1c(NC(=O)C23CC4CC(CC(C)(C4)C2)C3)c(=O)n(-c2ccccc2)n1C,0,0.108869135,22716 -144617,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O,0,0.0774805,23656 -144640,Cc1nnc(SCC(=O)Nc2nccs2)[nH]c1=O,0,0.078884125,23626 -144653,COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1,0,0.46429038,3917 -144657,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nccs1,0,0.18436737,17771 -144698,CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(OC)c2)CC1,0,0.19672018,16838 -144714,COc1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1,0,0.17104016,18798 -144717,CCCCC(NC(C)=O)c1nc2ccccc2n1CCCC,0,0.2309707,14251 -144739,CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1,0,0.25373837,12624 -144743,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(OC)c(OC)c2)C1,0,0.17546062,18478 -144744,CCOc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1,0,0.14589044,20629 -144753,COc1cccc(C2N(c3ccccn3)C(=O)C3CCCN32)c1OC,0,0.43119553,4795 -144759,O=C(Nc1ccccc1)N(Cc1cccnc1)Cc1ccco1,0,0.18823518,17477 -144806,O=C(CN1CCN(CC(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl,0,0.14888988,20419 -144816,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12,0,0.15487263,20009 -144860,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.23602684,13858 -144929,COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1,0,0.5530991,2271 -144933,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc(F)cc1,0,0.14990923,20351 -144953,COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.46664265,3858 -144956,Cc1cccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1,0,0.3590645,7124 -144959,O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.26993656,11555 -144995,CCCOc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1,0,0.32848123,8374 -145006,CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1,0,0.5025068,3108 -145028,Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.2938169,10117 -145040,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1,0,0.4101881,5403 -145067,CCCOc1c(OC)cccc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21,0,0.81348306,247 -145072,Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21,0,0.26408607,11924 -145081,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(N)=O)cc1,0,0.113571286,22516 -145109,COCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.3236419,8590 -145137,COc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.13835724,21142 -145139,CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,0,0.5579836,2194 -145143,COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC,0,0.100875296,23045 -145160,O=C(NCCN1CCOCC1)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F,0,0.23237199,14154 -145166,O=C(O)C1CCC(=O)N1C1CCCC1,0,0.17504813,18499 -145179,CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1,0,0.37638918,6484 -145202,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1,0,0.18421954,17787 -145210,O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCOCC1,0,0.12639712,21871 -145245,CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C,0,0.12898757,21739 -145279,CCOC(=O)C1CCCN(C(=O)CN2C(=O)C(CC)Oc3ccc(C)cc32)C1,0,0.09678361,23186 -145353,CCOCCCNC(=O)C(NC(=O)c1ccccn1)c1ccc(C)cc1,0,0.20581664,16141 -145365,Cc1ccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1,0,0.3957015,5847 -145387,CCn1ncc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c1C,0,0.32224774,8658 -145412,COc1ccc(NC(=O)N(C2CCCCC2)C2CCN(C(C)C)CC2)c(OC)c1,0,0.16980152,18888 -145415,COCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.25077385,12807 -145420,COc1ccc(C)cc1NS(=O)(=O)c1cccc2nonc12,0,0.41048285,5389 -145429,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1,0,0.34887403,7538 -145446,S=c1[nH]c2ccc(Cl)cc2[nH]1,0,0.403486,5590 -145464,CCOC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)C,0,0.24295099,13371 -145475,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)CCC#N)cc2)cc1,0,0.20786425,15981 -145501,O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1,0,0.25706154,12372 -145509,Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3ccc(Br)s3)nc12,0,0.35865957,7137 -145518,COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1,0,0.43563235,4659 -145579,Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21,0,0.4573755,4076 -145595,COc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.13763611,21184 -145600,CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2,0,0.27006748,11544 -145601,c1ccc(CSc2ncnn2Cc2ccccc2)cc1,0,0.32828555,8383 -145612,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)C2CCCCC2)cc1,0,0.10621905,22825 -145616,O=C(O)CC1SC(=Nc2cccc(O)c2)NC1=O,0,0.12818502,21780 -145621,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(C(C)C)cc1,0,0.118489526,22280 -145642,CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.2210195,15020 -145644,O=C(O)c1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1,0,0.17188886,18740 -145662,Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1,0,0.22052197,15054 -145674,NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.15990861,19654 -145684,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.15784016,19799 -145687,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.20508704,16189 -145693,CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.1848761,17719 -145707,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1,0,0.42859268,4858 -145710,COc1ccc(OC)c(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1,0,0.8476351,154 -145744,CCn1c(C)csc1=NC(=O)c1ccccc1O,0,0.4732886,3711 -145772,CC1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.27249512,11394 -145780,Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,0,0.4233949,5005 -145789,CCn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,0,0.17702204,18340 -145799,Cc1ccccc1-n1nc2c(c1NC(=O)c1c(-c3ccccc3Cl)noc1C)CS(=O)(=O)C2,0,0.43014303,4821 -145806,CC(C)(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17866951,18210 -145811,Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1,1,0.88601965,85 -145850,Cc1nc(CNS(=O)(=O)c2cc(C)c(C)cc2C)cs1,0,0.37539366,6519 -145854,COCCCNC(=O)C1CC(=O)N(C2CCCC2)C1,0,0.14880511,20425 -145858,O=C(O)c1cccc(N2C(=O)CSC2c2c(F)cccc2Cl)c1,0,0.075047456,23706 -145880,COc1cc2[nH]c(=S)n(CCN3CCCCC3C)c(=O)c2cc1OC,0,0.2739996,11298 -145896,COc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.23689686,13798 -145898,COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)c(OC)cc3OC)n2)cc1,0,0.1628106,19424 -145955,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc(C)cs1,0,0.14856131,20444 -145974,C=CCn1c(NC)cc(=O)n(C)c1=O,0,0.22927938,14364 -145990,COc1nc(C#N)nc(N(C)C)n1,0,0.23642515,13826 -145999,CCOc1ccc(NC(=O)c2nccnc2CO)cc1,0,0.26094928,12120 -146007,Clc1cccc2sc(N3CCCC3)nc12,0,0.3163829,8951 -146059,CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC,0,0.13626686,21272 -146072,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.095601425,23225 -146086,COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)cc1,0,0.36426222,6937 -146091,COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1,0,0.39688957,5806 -146092,O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccccc1F,0,0.16230018,19470 -146122,CCCOc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.2381046,13707 -146125,CCOc1ccccc1C1N(c2ccc(F)cc2)C(=O)C2CCCN21,0,0.36016238,7088 -146165,COc1ccc(N(C(=O)c2cccc(OC)c2OC)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.35984018,7098 -146197,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC,0,0.17814723,18251 -146216,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.14464831,20718 -146220,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1,0,0.09450131,23255 -146267,COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC(C)C)c3C)C2)cc1OC,0,0.6899751,834 -146273,COc1cc(C)nc(SCC(N)=O)n1,0,0.16117576,19551 -146288,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.16479011,19274 -146317,CCc1ccc(S(=O)(=O)NCc2cn3cccc(C)c3n2)s1,0,0.30902645,9300 -146319,COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1,0,0.24807404,12999 -146366,CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)cc(C)c1C#N,0,0.2906195,10286 -146378,O=c1c2oc3ccccc3c2ncn1Cc1ccccc1Cl,0,0.41193476,5344 -146396,O=C(Nc1ccc(Cl)cc1)c1ccsn1,0,0.39391673,5905 -146411,COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1,0,0.2416333,13460 -146447,N#CC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1,0,0.35373935,7338 -146467,COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1F,0,0.357362,7190 -146468,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCc1ccco1,0,0.25054047,12818 -146479,Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1,0,0.45235825,4195 -146492,CCn1cc(C2Nc3ccccc3C(=O)N2O)c(C)n1,0,0.44597265,4375 -146530,C=CCNc1ncnc2ccccc12,0,0.3453582,7668 -146551,Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2C)c1,0,0.3331818,8182 -146566,CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.09840077,23137 -146596,CC(NS(=O)(=O)c1ccc(Cl)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.1092773,22691 -146612,CC(NC(=O)C(C)(C)C)c1nc2ccccc2n1C,0,0.274691,11263 -146629,CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1,0,0.3065519,9419 -146657,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1OC,0,0.109466806,22680 -146670,CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1,0,0.25639403,12430 -146684,CCc1c(C)nc2c(C#N)c[nH]n2c1=O,0,0.42237473,5044 -146694,CC(=O)NC(O)C(=O)c1ccco1,0,0.15007828,20341 -146695,Fc1ccccc1N1CCN(c2nc3ccccc3n3nnnc23)CC1,0,0.22422445,14760 -146697,COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC,0,0.19225897,17182 -146707,Cc1nc2sc(C(c3ccccc3)N3CCC(O)CC3)c(O)n2n1,0,0.3965623,5815 -146743,Cc1c(C(=O)Nc2ccc(C(=O)O)cc2)cnn1C,0,0.12596399,21897 -146790,O=C(Nc1cccc(F)c1)c1cccnc1N1CCOCC1,0,0.2281087,14473 -146793,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1,0,0.38829976,6096 -146812,CCOC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N,0,0.45800754,4060 -146819,O=C(O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1,0,0.23198548,14183 -146823,C=CCN(CC=C)CC(O)Cn1c2ccccc2c2ccccc21,0,0.76891863,398 -146837,Cc1ccc2c(c1)N(C(C)C(=O)NCCc1ccccc1)C(=O)CO2,0,0.24434249,13278 -146852,CCOc1ccc(-c2noc(=O)[nH]2)cc1,0,0.2507891,12806 -146873,COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1OC,0,0.5740837,1942 -146885,O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.1477064,20506 -146895,COc1cc(OC)cc(C(C)=O)c1,0,0.28347182,10732 -146898,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.45296875,4175 -146902,CCn1c(=O)cc(OCC(=O)N(C)C2CCCCC2)c2ccccc21,0,0.17559421,18468 -146914,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCCc3ccccc3)ccc21,0,0.20340036,16323 -146919,COCCNC(=O)C1CC(c2cccc(OC)c2)=NO1,0,0.2635393,11961 -146961,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.15259443,20169 -146967,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1OC,0,0.12963982,21689 -146975,COc1cccc(C2=CC(c3ccc(OC)c(OC)c3OC)n3nnnc3N2)c1,0,0.58619297,1804 -146984,COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C,0,0.07370511,23726 -146990,COc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1,0,0.25949675,12198 -146992,O=[n+]1c2c(n([O-])c3cc(F)c(F)cc31)CCCC2,0,0.29284474,10168 -146995,Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2C)c1,0,0.16734928,19077 -147008,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(OC)cc1,0,0.18228933,17935 -147063,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,0,0.27003974,11547 -147067,COCCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.41966853,5133 -147077,Cc1ccccc1-c1nc(CN2CCCC(C(=O)NCCCN3CCOCC3)C2)c(C)o1,0,0.27879754,11011 -147097,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.20267026,16391 -147119,Cc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12,0,0.25986776,12180 -147120,CCCCCCNS(=O)(=O)c1ccc(Cl)s1,0,0.40718547,5492 -147127,COC1(OC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N,0,0.3258812,8491 -147142,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0,0.14689879,20573 -147155,Cc1cc(=O)oc(C)c1C(=O)NCc1ccccn1,0,0.22640951,14611 -147200,CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1,0,0.28548974,10605 -147219,CCOc1cccc(NC(=O)C2CC(=O)N(C)C(=Nc3ccccc3)S2)c1,0,0.15736295,19825 -147233,CCn1c(N)c(C(=O)NC)sc1=S,0,0.27562705,11209 -147250,COc1ccc(OC)c(CN2C(=O)CCC2(C)C(=O)NC2CCCCCC2)c1,0,0.12612846,21887 -147271,COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1,0,0.48539376,3452 -147277,COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C)C(=O)c2cnccn2)cc1,0,0.39474794,5882 -147283,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1,0,0.31101635,9204 -147299,CCOC(=O)C1C(=O)N(C)C2(C)CC1c1cc(OC)ccc1O2,0,0.18203774,17949 -147302,CCCOC(=O)c1cc2ccccc2oc1=O,0,0.29066777,10285 -147317,O=C1NCCN1C(=O)c1cccc(Cl)c1,0,0.18974452,17363 -147319,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cc1,0,0.38065064,6340 -147324,CCOC(=O)C(C)n1ncn2cccc2c1=O,0,0.21044683,15792 -147326,O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2,0,0.13564661,21314 -147356,O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.18775898,17513 -147361,CCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.2982325,9876 -147396,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1,0,0.20270188,16386 -147430,COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1,0,0.61916816,1450 -147479,CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,1,0.14935635,20382 -147484,CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.22893582,14394 -147489,C=CCn1c(-c2ccoc2)n[nH]c1=S,0,0.11714179,22347 -147496,COc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.15041061,20324 -147498,O=C(O)CCS(=O)(=O)Cc1cccc(Cl)c1,0,0.1913634,17251 -147512,Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1,0,0.51118773,2951 -147526,CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.19480623,16977 -147536,CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1,0,0.13604458,21292 -147561,Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)cc1,0,0.26323894,11981 -147569,CCOCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.32858115,8365 -147572,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.3953348,5862 -147574,Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1,0,0.42361024,4999 -147581,COc1cc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc(OC)c1OC,0,0.50095063,3135 -147623,COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O,0,0.34693763,7606 -147641,CCn1c(=O)n(CC(=O)Nc2cccc(OC)c2)c(=O)c2ccccc21,0,0.28075075,10909 -147650,COc1ccc(-n2[nH]c(C)cc2=O)cc1,0,0.25224704,12720 -147711,CC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.22900698,14389 -147726,CC(=O)Nc1nc2ccc(Br)cc2s1,0,0.41283333,5315 -147784,COc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1,0,0.30280754,9621 -147792,O=C1c2ccccc2C(O)N1Cc1ccccc1,0,0.35621393,7234 -147823,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1,0,0.17140199,18775 -147846,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.2108836,15763 -147862,Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)no1,0,0.21406154,15514 -147871,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC,0,0.36488837,6920 -147911,CCc1ccccc1Nc1ccc(C(=O)O)cc1N,0,0.20214768,16444 -147917,CCCc1cc2c(cc1NS(=O)(=O)c1ccc(CCNC(C)=O)cc1)OCO2,0,0.18745466,17537 -147950,COc1ccc(OC)c(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1,0,0.2878434,10455 -147970,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.30332342,9589 -147979,CCn1c(=O)cc(SCC(=O)N2CCCCC2)c2ccccc21,0,0.16105632,19558 -147995,O=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2,0,0.10377255,22926 -148016,COc1cccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1,0,0.2699329,11556 -148022,CCCOC(=O)NC(CC)COC(=O)Nc1cc(C)ccc1C,0,0.19460708,16992 -148024,CCOC(=O)CN1C(=O)COc2ccc(Cl)cc21,0,0.15165633,20243 -148030,O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1,0,0.15112859,20281 -148031,CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1,0,0.23863706,13661 -148034,O=C(Cc1ccc(F)cc1)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,0,0.17439188,18541 -148059,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)n2ncnc2N1,0,0.4344106,4693 -148081,CCC(=O)NCCNC(=O)c1c(SC)nsc1SC,0,0.1441563,20763 -148112,O=C(NCc1cn2ccsc2n1)c1cccc(C(F)(F)F)c1,0,0.15172064,20235 -148162,COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC,0,0.12429951,21979 -148163,COc1cccc(-n2ccnc2SCC(=O)NCc2ccccc2)c1,0,0.25505635,12518 -148165,CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)C3)cc1,0,0.29771894,9903 -148169,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,0,0.1685487,18983 -148180,CCCCS(=O)(=O)NC1=NCN(CC)CN1,0,0.24913356,12919 -148183,COC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O,0,0.17588982,18448 -148186,Cc1ccccc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,0,0.31957796,8793 -148205,COCCNC(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21,0,0.17405345,18564 -148233,COc1ccc(OC)c(Nc2nc(-c3cccs3)cs2)c1,0,0.4965745,3228 -148281,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1OC,0,0.38415936,6223 -148282,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)c1,0,0.30223754,9660 -148309,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.20378798,16293 -148323,Fc1cccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)c1,0,0.2070569,16049 -148341,O=C1C2CCCN2C(c2cccnc2)N1c1ccc(Cl)cc1,0,0.2702169,11527 -148347,CCN(CC)S(=O)(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1,0,0.31951723,8798 -148351,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)O)c(C)n3n2)c1,0,0.3123348,9147 -148360,Cc1nc(N)[nH]c(=O)c1CCC(=O)OCC(C)C,0,0.101573974,23016 -148378,COC(=O)c1ccc2ncccc2c1,0,0.24499065,13235 -148394,COc1ccc(F)cc1S(=O)(=O)NC(Cc1ccccc1)C(N)=O,0,0.11979722,22223 -148405,COc1ccc(-c2cc(C(=O)NCCc3ccccc3)no2)cc1OC,0,0.45057723,4248 -148421,CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.14614594,20616 -148446,Cc1ccc2[nH]c(=S)cc(C)c2c1,0,0.5622279,2121 -148496,Cc1ccc(NC(=O)Cn2cccc2)c(Br)c1,0,0.05343699,23928 -148497,CCCCNC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12762986,21804 -148498,Cc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1,0,0.28090888,10899 -148552,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1C,0,0.11730532,22339 -148554,COCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C,0,0.13642411,21262 -148564,CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.18253805,17916 -148572,CCOC(=O)Nc1ccc(C(N)=O)cc1,0,0.25470772,12550 -148604,CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O,0,0.15449607,20028 -148629,CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC,0,0.20952572,15865 -148687,Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(N)=O)cc1,0,0.20167242,16474 -148695,CCSc1nc2c(c(=O)n1CC)SC(C)C2,0,0.18377426,17824 -148710,O=C(NCCc1ccc(Cl)cc1)C1CCC(=O)N1C1CCCC1,0,0.14955024,20367 -148720,CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,0,0.29891405,9844 -148727,CCCCCSc1nncc(=O)[nH]1,0,0.051785644,23936 -148745,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1,0,0.18711708,17565 -148746,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N=CN(C)C,0,0.43515173,4675 -148747,CC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18222457,17937 -148792,Cc1ccc2cccc(O)c2[n+]1[O-],0,0.2703579,11519 -148796,Cc1cccn2c(=O)c(C=Nc3ccc(Cl)cc3)c(NCCO)nc12,0,0.54579145,2378 -148798,CC12CC(NC(=O)N1Cc1ccccc1)c1ccccc1O2,0,0.15033802,20329 -148805,CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1,0,0.44661325,4359 -148821,CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.13041446,21642 -148833,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)o1,0,0.37215734,6637 -148906,CCCn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,0,0.30642667,9429 -148922,COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1,0,0.12814271,21784 -148980,COc1ccc(NC(=O)C2CC(c3ccc(OC)c(OC)c3)=NO2)cc1OC,0,0.5490636,2328 -148982,COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C,0,0.15095657,20290 -148995,O=C1CC(c2cccc(Cl)c2)CC(O)=C1C=NCCCO,0,0.16448191,19300 -149003,Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1C,0,0.36816895,6786 -149039,COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c(OC)c1,0,0.13212372,21531 -149042,CCOC(=O)c1cccc(-n2c(C)nc3ccccc3c2=O)c1,0,0.28264314,10788 -149048,CCOC(=O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2,0,0.17667815,18370 -149058,CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.2566857,12403 -149061,CCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1,0,0.28156483,10857 -149063,COc1ccc(CNC(=O)c2noc3c2CCCC3)cc1,0,0.11832272,22287 -149073,COc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1,0,0.42890346,4845 -149104,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24567246,13172 -149118,COc1cccc(OCC(=O)Nc2ccccc2NC(C)=O)c1,0,0.25150052,12767 -149143,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.07607188,23685 -149145,CCOc1cc(C#N)c(NC(=O)Cn2nnc3ccccc32)cc1OCC,0,0.31343922,9096 -149174,COc1ccccc1CN1C(=O)C2CC=CCC2C1=O,0,0.1817835,17981 -149176,O=C1NC2(CCCCC2)N=C1c1ccc(F)cc1,0,0.36767486,6804 -149177,CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1C,0,0.20088455,16543 -149179,CCCS(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,0,0.23428455,13991 -149190,Cc1nc(NC(=O)CCC(=O)O)sc1C(=O)N(C)C,0,0.18050367,18074 -149196,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.1400833,21023 -149199,O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc[nH]1,0,0.29662338,9971 -149230,CC(C)n1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C,0,0.13724364,21208 -149248,Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1,0,0.28738734,10482 -149261,COCC(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.25462684,12555 -149281,O=C(CN1C(=O)COc2ccccc21)N1CCN(c2ccccc2F)CC1,0,0.15432262,20041 -149309,O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.14510775,20690 -149310,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.19881831,16713 -149352,COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cc(OC)c(OC)c(OC)c1,0,0.5596433,2159 -149365,CCCCN(C(=O)NC(=O)Nc1ccccc1OCC)S(C)(=O)=O,0,0.078871585,23629 -149420,CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2cccnc12,0,0.5150258,2872 -149421,COCCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O,0,0.32063857,8745 -149457,COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)o1,0,0.39672083,5810 -149473,O=C(NCc1ccccc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2,0,0.099962875,23087 -149478,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SC(C)C2,0,0.18167786,17990 -149487,Cc1noc(C(=O)Nc2ccccc2C(F)(F)F)c1Cl,0,0.33475468,8117 -149524,CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0,0.2595338,12196 -149556,CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12,0,0.28353423,10728 -149560,COc1ccc(OC)c(C2=NOC(C(=O)NCCN3CCOCC3)C2)c1,0,0.22875972,14413 -149604,Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2N)c1,0,0.24106404,13499 -149609,COCCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.47496808,3663 -149611,CC(C)(C)NC(=O)CSc1nnnn1C(C)(C)C,0,0.16323052,19386 -149679,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC(C)C)c(=O)c3c2)c1,0,0.20105939,16523 -149689,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1,0,0.32605225,8485 -149722,Cc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1C,0,0.10503621,22874 -149724,Cc1cc(C)c(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1C,0,0.450789,4237 -149754,CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1,0,0.082803935,23542 -149769,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC)c(OC)c1,0,0.22050147,15057 -149851,CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1OCC,0,0.13204117,21536 -149874,CC1CC(C)CN(CCCNC(=O)COc2cc(=O)n(C)c3ccccc23)C1,0,0.14336827,20815 -149885,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0,0.10473082,22889 -149895,O=C(O)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.11808396,22297 -149946,O=C(CC1SC(=Nc2ccccc2)N(CCCO)C1=O)Nc1ccc(Cl)cc1,0,0.25164595,12756 -149951,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.390954,6007 -149989,CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C,0,0.2764298,11147 -150015,COc1ccc(F)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.44476303,4415 -150032,CCOc1ccc2c(c1)n(CO)c(=S)n2CO,0,0.36726028,6819 -150042,O=C(OCn1nnc2ccccc2c1=O)c1cccnc1,0,0.18499881,17709 -150063,CC(C)c1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1,0,0.42085788,5098 -150065,CCCCCCNS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.24484417,13246 -150084,COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1OC,0,0.3666661,6842 -150094,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CC(=O)O,0,0.3625906,7005 -150101,CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.25601712,12453 -150114,COCCNC(=O)CCn1c(=O)oc2ccccc21,0,0.118910596,22257 -150124,CC(C)CCN1CC(C(=O)NC(C)C)CC1=O,0,0.13144729,21571 -150125,COc1cc(C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.40161008,5653 -150136,COc1cccc(CNC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.20035812,16577 -150229,CCOC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(CC)C(=O)N2)cc1,0,0.16387661,19344 -150284,Cc1ccc(-c2cc(C(F)F)nc(N3CCC(C)CC3)n2)cc1,0,0.35217807,7392 -150292,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1c(F)cccc1Cl,0,0.12814705,21783 -150299,CCOc1ccc(-n2c(SC(C)C)nc3c(c2=O)SCC3)cc1,0,0.287868,10454 -150306,Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.28588688,10577 -150313,CCC(C)Oc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,1,0.58117044,1860 -150336,CCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,0,0.20575762,16146 -150346,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OC,0,0.5709298,1989 -150358,CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.35045093,7463 -150362,CCC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,0,0.32107586,8716 -150365,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCC1CCCO1,0,0.22580627,14652 -150374,COc1ccccc1-n1c(N)c(C(N)=O)sc1=S,0,0.46204096,3969 -150401,CCCCC(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O,0,0.17711605,18325 -150412,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccncc4)c32)cc(OC)c1OC,0,0.58935887,1766 -150418,COC(=O)CS(=O)(=O)c1ccc2c(c1)CC(=O)N2,0,0.15192734,20217 -150458,COC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,0,0.26810336,11661 -150466,Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1-c1ccc(F)cc1F,0,0.44544747,4390 -150488,CCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nnc(-c2ccccc2)n1,0,0.09820655,23141 -150504,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1,0,0.40971842,5414 -150516,COC(=O)c1cn(NC(=O)C2CCCCC2)c(=O)c2ccccc12,0,0.11472569,22466 -150519,CC(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2,0,0.49312532,3288 -150530,COc1cccc(NC(=O)NCc2cccn2C)c1,0,0.29626334,9989 -150536,COCCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1,0,0.12407353,21989 -150541,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1,0,0.262058,12053 -150575,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,0,0.24789546,13013 -150600,CCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F,0,0.20167083,16475 -150607,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.13672064,21240 -150622,Cc1cc(C)n(Cc2cccc(F)c2)c(=O)c1C#N,0,0.49338943,3283 -150628,Cc1cccc(N(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.39262906,5951 -150630,COc1ccc(OCC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.13643774,21258 -150637,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1,0,0.19635305,16867 -150646,COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2C)CC1,0,0.25174502,12750 -150680,CCCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C,0,0.3680873,6789 -150721,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.33068755,8275 -150727,COc1cccc(-n2nnc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)c1,0,0.38076943,6336 -150746,COc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.4912841,3320 -150755,COc1cccc(C2CC(c3ccccc3Cl)n3ncnc3N2)c1,0,0.34979334,7506 -150757,C=CCN1C(=O)CSc2ccc(C(=O)OCC)cc21,0,0.21630283,15344 -150769,COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1,0,0.40326503,5595 -150776,CC1CCCCN1CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.12343714,22022 -150790,CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N,0,0.38137123,6325 -150796,COc1cccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)c1,0,0.32862324,8360 -150808,COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1OC,0,0.20277679,16383 -150812,O=C(O)CC(NS(=O)(=O)c1cccc2nsnc12)c1ccc(F)cc1,0,0.12667578,21852 -150813,O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O,0,0.30967903,9266 -150819,CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.36409798,6941 -150830,CSc1nc2c(c(=O)n1-c1ccccc1)SCC2,0,0.4157144,5242 -150838,COc1cccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)c1,0,0.14660208,20585 -150853,COc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.20959514,15855 -150875,COc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)c1,0,0.34129155,7858 -150886,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCOCC1,0,0.06360589,23860 -150907,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CC1,0,0.20218082,16440 -150910,CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1,0,0.23627421,13840 -150913,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCC(C)CC2)cc1,0,0.13668913,21244 -150947,CCCC(=O)NCCc1nc2ccccc2n1C,0,0.18229423,17934 -150951,Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.16910094,18944 -150954,COc1ccc(N2CCN(C(c3ccco3)c3sc4nc(C)nn4c3O)CC2)cc1,0,0.19040322,17326 -150966,O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21,0,0.15986888,19663 -150995,C/C(=N\O)C(=O)NCc1ccncc1,0,0.17626722,18408 -151012,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3)cnc21,1,0.18565564,17662 -151016,CC(=O)Nc1c(O)[nH]c2ccccc12,0,0.20161454,16480 -151029,COCC(C)NC(=O)c1noc2c1CCc1cc(OC)ccc1-2,0,0.3053691,9487 -151036,Cc1cccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)c1,0,0.069605716,23787 -151041,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2)CC1,0,0.15885074,19731 -151049,OCCCc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(F)cc1)N2,0,0.4737224,3698 -151060,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(Cl)c1,0,0.40646127,5514 -151073,CCc1c(O)nc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.16232848,19467 -151121,Cc1nn(C)cc1CNC(=O)CCC(=O)O,0,0.059902567,23889 -151126,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1,0,0.3356893,8069 -151131,O=C(CSc1nnc(NC(=O)CN2CCOCC2)s1)Nc1ccccc1,0,0.12760183,21807 -151152,CCN(CCCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)c1cccc(C)c1,0,0.16075398,19577 -151186,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCC3CCCO3)o2)c1,0,0.1449207,20704 -151252,CC(C)NC(=O)c1cc(-c2ccc(Br)cc2)on1,0,0.3227493,8631 -151273,O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.31044292,9229 -151383,CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.094212465,23261 -151386,CC(=O)N1CCC(=O)N(C(C)C)c2ccccc21,0,0.18787454,17504 -151399,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C,0,0.3045459,9530 -151419,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)F,0,0.23283777,14116 -151438,Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1F,0,0.32653174,8460 -151460,CC(C)CCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O,0,0.18124506,18018 -151482,CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O,0,0.1963145,16873 -151484,COC(=O)n1c(SC)nc2ccccc21,0,0.2994295,9824 -151544,CC(C)c1[nH]nc2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2,0,0.2160063,15368 -151578,C=CCn1cc(C(=O)NCCCOCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.28197178,10836 -151583,COc1cccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c1,0,0.16160658,19521 -151585,CC(=O)C1C(c2cccc(F)c2)NC(=O)NC1(O)C(F)(F)F,0,0.14671558,20582 -151603,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(F)cc4)on3)n2)cc1,0,0.50799567,3014 -151609,CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.36314264,6984 -151616,COc1ccccc1C1N(c2ccc(F)cc2)C(=O)C2CCCN21,0,0.35182187,7404 -151619,COc1ccc(C2=CC(c3sccc3C)n3nnnc3N2)cc1,0,0.53801984,2507 -151640,O=C(/C=N/O)NCc1ccncc1,0,0.3665489,6848 -151658,COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1,0,0.25697064,12380 -151660,CCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OCC,0,0.18900086,17422 -151661,COCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12,0,0.31816941,8854 -151678,CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.22050397,15056 -151710,O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.8737317,101 -151717,O=C(O)CSC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F,0,0.033669088,23978 -151718,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.2803341,10936 -151738,CCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1,0,0.19874817,16718 -151739,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cnc[nH]1,0,0.1841673,17792 -151750,CCN1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,0,0.14438228,20737 -151759,CCCN(CCC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.5143513,2883 -151764,N#Cc1ccccc1NC(=O)Nc1cccs1,0,0.30339417,9584 -151788,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1,0,0.16954756,18907 -151827,CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21,1,0.7988335,292 -151832,COC(=O)c1cn[nH]c1N,0,0.212394,15647 -151849,CCn1c(=O)cc(OCC(=O)Nc2cc(C)ccn2)c2ccccc21,0,0.3425017,7804 -151854,COc1ccc(OC)c(CNC(=O)COc2cc(=O)n(C)c3ccccc23)c1,0,0.19444643,17003 -151874,CCC(C)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.101416305,23024 -151881,CCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1,0,0.19202986,17204 -151884,O=S(=O)(NCc1cn2ccsc2n1)c1cccs1,0,0.16991627,18879 -151892,Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21,1,0.5782367,1891 -151895,O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(C(F)(F)F)cc2)c1O,0,0.59889317,1663 -151930,CSCCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O,0,0.083190486,23533 -151937,CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1,0,0.12431395,21978 -151986,COC(=O)c1cc2sccc2n1Cc1ccc(C)cc1,0,0.3685516,6769 -151987,O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCC1CCCO1,0,0.14639138,20597 -152042,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21,0,0.339634,7924 -152043,CCN1CCCC1CNC(=O)c1cc(NC(C)=O)c(N(C)C)cc1OC,0,0.2945133,10079 -152045,O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)NCCc1ccccc1,0,0.34790018,7568 -152070,Cc1ccc(Cl)cc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O,0,0.20781861,15984 -152075,O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCC1,0,0.24313854,13360 -152083,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1,0,0.38265368,6278 -152093,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.46904483,3804 -152100,COCCNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.13840169,21140 -152107,CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.17498939,18506 -152128,CCOC(=O)N1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.21212533,15665 -152132,CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(OCC)cc3)c(=O)[nH]2)CC1,0,0.23315027,14091 -152223,CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)N2C(=O)C(C)SC2=N1,0,0.16123424,19546 -152231,Cc1ccc(C)c(Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1,0,0.26693442,11739 -152250,OC(Cn1cccn1)c1ccccc1,0,0.3200788,8768 -152259,Cc1csc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)n1,0,0.3469622,7603 -152337,COc1ccc(NC(=O)CCn2cccc2)cc1,0,0.15072949,20308 -152338,CCOC(=O)c1nnn(CC(=O)Nc2cc(Cl)ccc2C)c1C(=O)OCC,0,0.20370232,16303 -152348,O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.44009572,4532 -152358,Cc1cc(-c2ccco2)n(CC(=O)O)n1,0,0.0900242,23367 -152365,COCCNC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.14068466,20994 -152369,COCC(=O)OCn1nnc2ccccc2c1=O,0,0.15250587,20177 -152377,COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c(OC)c1,0,0.41868708,5161 -152380,CCOC(=O)N1CCN(c2c(-c3ccc(C(C)C)cc3)c(=O)c2=O)CC1,0,0.28707567,10499 -152429,CC(=O)N(C)c1ccc(NC(=O)c2cnn(C)c2)cc1,0,0.20195554,16456 -152440,CCS(=O)(=O)N1CCCC(C(=O)NCCCOC(C)C)C1,0,0.35092765,7447 -152456,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.29089957,10268 -152458,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1,0,0.14403486,20774 -152462,CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1,0,0.29026327,10310 -152465,COc1cc(C)ccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.27345067,11327 -152470,CN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.10560361,22856 -152493,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.2785448,11024 -152494,COc1ccccc1NC(=O)CSc1nc2ccccc2n1C(C)=O,0,0.24644126,13115 -152505,CC(CP(=O)(O)O)NC(=O)Cc1ccccc1,0,0.16972761,18894 -152507,O=C(NCCCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1,0,0.26473522,11891 -152520,Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.176417,18393 -152531,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O,0,0.56146544,2133 -152534,Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.26331982,11976 -152554,CCOC(=O)CSc1nc2ccccc2n1C(=O)OCC,0,0.19953132,16656 -152573,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(OC)cc1,0,0.10873873,22719 -152578,C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)CCC1CCCC1,0,0.44460204,4420 -152580,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,0,0.2298391,14328 -152597,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.347135,7594 -152599,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O,0,0.9396156,31 -152640,CCN(CC)S(=O)(=O)c1cc(C(=O)n2cccn2)c(Cl)cc1Cl,0,0.24889022,12939 -152648,Cc1cccc(N2CC(C(=O)O)CC2=O)c1,0,0.1534789,20101 -152667,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1,0,0.21357873,15562 -152681,CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.16883917,18961 -152709,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.282703,10784 -152716,Cc1cc(C)cc(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.19420026,17025 -152722,COC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.23342304,14074 -152725,O=C(O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,0,0.07650777,23678 -152728,O=C(Nc1c(F)cc(F)cc1Br)c1ccco1,0,0.3088923,9311 -152729,CN(C)CCCNc1cc(Cl)c(S(=O)(=O)N2CCCCC2)cc1C(=O)O,0,0.07747027,23657 -152732,O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ncn[nH]1,0,0.6063317,1591 -152742,COc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1OC,0,0.57598126,1916 -152744,O=C(Nc1ccc(Cl)cn1)c1ccc(COCC(F)(F)C(F)F)o1,0,0.89718395,66 -152768,COc1ccccc1NC(=O)c1ccc(COc2ccccc2OC)o1,0,0.35484734,7297 -152781,COc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccco3)cc2)c1,0,0.26797032,11674 -152789,O=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.06772752,23813 -152796,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15119039,20272 -152804,O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.37065107,6681 -152838,C/C=C/c1ccc(OCCN2C(=O)NC(C)(C)C2=O)c(OC)c1,0,0.32014027,8766 -152842,C=CCSc1nnc(NC(=O)CSc2nc(CCC)cc(=O)[nH]2)s1,0,0.16062124,19586 -152889,COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.34200197,7825 -152900,COc1ccc(-c2nc3ccccc3s2)cc1O,0,0.638466,1267 -152902,NC(=O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1,0,0.18112326,18029 -152924,COc1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1OC,0,0.4043907,5567 -152938,CCCCn1cc(SCC(=O)O)c2ccccc21,0,0.13332184,21455 -152948,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1,0,0.2760629,11175 -152951,COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1,0,0.16503829,19254 -152954,COCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2,0,0.45644048,4090 -153003,FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1,0,0.27249512,11395 -153006,Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccccc3s2)cc1,0,0.46261394,3957 -153009,CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccccc2)CC1,0,0.2648822,11882 -153010,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1,0,0.31584993,8978 -153012,COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1,0,0.34532484,7670 -153046,COCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1,0,0.19633994,16868 -153047,O=C(O)COc1ccc(Cl)cc1CO,0,0.12900355,21735 -153056,CCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1,0,0.22184192,14960 -153058,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N,0,0.5363278,2540 -153062,O=C(COc1ccccc1)Nc1cccc2nsnc12,0,0.31143495,9185 -153104,COc1ccc(-c2nc(C)sc2CC(=O)O)cc1,0,0.26069763,12137 -153106,CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1,0,0.19142473,17248 -153111,CCCCn1c(C(C)O)nc2ccccc21,0,0.28106374,10891 -153133,Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.3109538,9208 -153134,CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N,0,0.5803766,1871 -153152,O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1c1ccc(F)cc1,0,0.30760562,9372 -153173,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC#N,0,0.31180933,9169 -153199,NC(=O)CSc1nc2ccccc2n1Cc1ccccc1F,0,0.16886955,18959 -153233,Cc1cccc(OCCCN2CCCCCC2)c1,0,0.25601953,12452 -153262,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccn2)CC1,0,0.7219746,632 -153265,CCCn1nnc(NC(=O)c2ccccc2Cl)n1,0,0.30021065,9780 -153271,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(C)=O)c2)c1,0,0.31264904,9130 -153308,CCOC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1,0,0.21285088,15619 -153315,COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.20944531,15871 -153352,COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O,0,0.18022692,18093 -153354,COC(=O)c1ccc(CNC(=O)COc2ccccc2Br)o1,0,0.2723139,11410 -153372,Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1,0,0.61856484,1460 -153379,CCN(CC(=O)NC)S(=O)(=O)c1ccc(C)cc1,0,0.24851541,12971 -153382,COc1cc(OC)c(C(=O)Nc2ccc(N(C)C)cc2)cc1OC,0,0.48695555,3423 -153412,O=C(O)Cn1nnnc1-c1ccc(F)cc1,0,0.09940175,23102 -153445,CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)C1,0,0.18462579,17745 -153458,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)C1c1ccccn1,0,0.19057451,17317 -153466,CCSc1ccccc1C(=O)Nc1cccnc1,0,0.1934641,17076 -153500,Cn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O,0,0.16528228,19240 -153501,CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O,0,0.2618768,12073 -153510,Cc1cc(C)cc(N2C(=O)CC(n3ccnc3)C2=O)c1,0,0.2601252,12164 -153525,Cc1cc(C)nc(SCC(=O)N2CCC(C(N)=O)CC2)n1,0,0.14799249,20481 -153530,COc1cccc(OC)c1C(=O)n1nc(C)cc1C,0,0.36859784,6766 -153537,C=CCSc1n[nH]c(-c2ccc(OC)cc2)n1,0,0.47298977,3721 -153578,O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccccc1)c1ccccc1,0,0.30086792,9738 -153614,CCc1ccccc1NC(=O)c1ccoc1C,0,0.29484937,10061 -153626,Cc1nnc(SCC(=O)NCc2cccs2)n1-c1ccccc1,0,0.08630055,23463 -153642,CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.20585251,16139 -153654,Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(Br)cc2)n(C)c1=O,0,0.15623912,19903 -153665,Cc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.42192754,5063 -153671,Oc1ccccc1-c1cc(-c2ccccc2Cl)[nH]n1,0,0.49965918,3164 -153703,CN(Cc1ccccc1)C(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.28349373,10730 -153713,CCOC(=O)c1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.19755812,16798 -153715,CCOC(=O)Cn1c(=O)n(CC(=O)OCC)c2ccccc21,0,0.17309892,18640 -153717,COC(=O)c1ccccc1OC(=O)c1ccc(Br)o1,0,0.16951081,18908 -153727,Cc1ccccc1-n1c(N)cc(=O)[nH]c1=S,0,0.40000206,5700 -153793,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1,0,0.13718604,21212 -153849,C/C=C/c1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1,0,0.26969215,11566 -153851,O=C(CCNc1cc(Cl)cc(Cl)c1)c1ccco1,0,0.15963592,19677 -153866,Cc1cccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C(C)C)n2)c1,0,0.04276034,23959 -153874,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1F,0,0.4679595,3832 -153897,CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,0,0.2012535,16510 -153903,COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC,0,0.41602597,5234 -153906,CC(=O)Nc1cccc(-c2nnc(SCC(=O)N3CCCCC3)n2C)c1,0,0.104587615,22894 -153913,C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1,0,0.19184263,17216 -153930,CCc1cc(C(=O)OC)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.13998714,21030 -153934,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C,1,0.15399839,20062 -153975,COc1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2)c1,0,0.1664209,19156 -153983,Cc1cc(NC(=O)CSc2ccccc2)no1,0,0.2505791,12816 -153998,Cc1cc2nc(SCC(=O)O)nc(C)c2cc1C,0,0.21460706,15470 -154007,COc1ccc(CN2CCCCCC2)c(C)c1C,0,0.28210416,10824 -154047,Cc1cc(Cl)ccc1OCC(=O)N1CC(C)CC(C)C1,0,0.08631244,23461 -154072,COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1,0,0.12331189,22033 -154087,COCCNC(=O)CSCc1c(F)cccc1Cl,0,0.07686273,23670 -154111,COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1,0,0.20258036,16402 -154120,CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0,0.3099345,9255 -154160,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1,0,0.21446489,15482 -154167,CCOCCc1nnc(NC(=O)CSc2ccccc2)s1,0,0.21616192,15355 -154172,COc1ccccc1OCc1nc(Cc2ccc(Cl)cc2)no1,0,0.250922,12798 -154198,CCOc1ccc(Br)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.17076983,18816 -154238,CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.34071934,7883 -154240,CCc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O,0,0.36256388,7007 -154300,Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1,0,0.23493695,13938 -154305,CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3,0,0.31245095,9139 -154339,O=C(NCC1CCCO1)c1cc2ccccc2[nH]1,0,0.23414662,14007 -154345,Cc1ccc(N2CC(C(=O)NCC3CCCO3)CC2=O)cc1Cl,0,0.12234552,22089 -154399,O=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,0,0.24306422,13363 -154420,CCC(=O)Nc1cccc(NC(=O)COc2ccc(OC)cc2)c1,0,0.17795178,18267 -154442,CCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.26591378,11803 -154452,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC)c2c1,0,0.22356287,14816 -154454,OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,0,0.28345987,10733 -154467,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cccs1,0,0.2116305,15701 -154481,CCn1c(=O)n(CC)c2cc(S(N)(=O)=O)c(C)cc21,0,0.22419156,14764 -154483,Cc1nn(S(=O)(=O)N(C)C)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.17707287,18333 -154518,O=C(Nc1nncs1)C1COc2ccccc2O1,0,0.26801148,11667 -154584,COc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O,0,0.3865719,6148 -154587,C=CCNC(=O)c1ccc(C)c(Br)c1,0,0.20321539,16340 -154588,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(Br)ccc1OC,0,0.22810076,14474 -154618,CCOc1ccc(C(=O)N2CCCCCC2)cc1,0,0.20211315,16449 -154632,CCC(=O)n1nc(-c2ccco2)nc1N,0,0.16359524,19363 -154640,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2,0,0.18465737,17741 -154642,COC(=O)COc1ccc2oc(=O)cc(C)c2c1,0,0.23499955,13935 -154646,COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1Cl,0,0.45114973,4229 -154662,COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccn4)CC3)n2)cc1,0,0.6126719,1527 -154664,COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.20145679,16494 -154679,O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O)cc(O)c12,0,0.5787126,1887 -154724,C=CCc1ccccc1OCCn1ccnc1,0,0.43667436,4621 -154772,Cc1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1Cl,0,0.22269735,14891 -154774,CN(C)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1,0,0.15948914,19693 -154782,O=C(O)CCC(=O)NCC1OCCc2ccccc21,0,0.12080243,22180 -154786,COc1cccc(OC)c1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.31339413,9098 -154787,CCNc1nc(N)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1,0,0.23660085,13815 -154810,Cc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1,0,0.3203267,8759 -154818,CCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.3125583,9132 -154823,Cn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C,0,0.16040856,19601 -154857,Cc1nc(NC(=O)c2ccc(Br)s2)sc1C(=O)N(C)C,0,0.38844264,6087 -154872,CCCNC(=O)c1cc(SC)ccc1Cl,0,0.2878413,10456 -154877,CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,0,0.24548447,13192 -154892,COC(=O)c1ccccc1NC(=O)c1cc2ncc(Br)cn2n1,0,0.2832736,10751 -154921,Cc1cccc(OCCCn2ccnc2)c1,0,0.26125106,12096 -154966,COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.41950315,5137 -154969,COC(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1,0,0.12832229,21772 -154972,COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1C,0,0.14855811,20445 -154980,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(O)cc2)C1,0,0.15261586,20166 -154982,Fc1ccccc1CSc1nnc(-c2ccccc2)o1,0,0.12559599,21920 -155026,CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O,0,0.24586843,13157 -155048,Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1,0,0.115148365,22449 -155100,C=CCNC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.23112969,14240 -155139,CCOC(=O)c1[nH]c(C)c(CCC(=O)OC)c1C,0,0.23477668,13952 -155142,Cc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl,0,0.20753825,16004 -155157,O=C(c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.24618492,13136 -155163,Cc1ccc(C(O)c2nc3ccccc3n2C(C)C)cc1,0,0.5372039,2529 -155167,CC(C)(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21,0,0.27903774,11004 -155179,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CCCC2)c(C)c1,0,0.22385147,14798 -155182,O=C(COc1ccc(Br)cc1CO)Nc1ccccc1F,0,0.1918647,17214 -155183,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc(Br)cc1F,0,0.21238808,15648 -155186,CCOC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1,0,0.07302533,23741 -155187,COc1cc(CNC2CCC(C)C2)cc(OC)c1,0,0.27897516,11006 -155211,COC(=O)CSc1ccccc1C(=O)OC,0,0.098886125,23121 -155233,N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1,0,0.39332613,5923 -155256,COc1ccc(-c2cc3ccccc3n2CC(O)CNC(CO)(CO)CO)cc1,0,0.46330747,3941 -155266,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12,0,0.2411306,13493 -155278,Cc1ccc(-c2cc(-c3cccc(F)c3)n[nH]2)c(O)c1,0,0.6945465,805 -155293,Clc1ccc(Cl)c(OCCN2CCOCC2)c1,0,0.2767035,11130 -155303,COCCn1c(C)cc(C(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1C,0,0.46357134,3934 -155344,O=c1cccc2n1CC1CC2CN(Cc2c(Cl)cccc2Cl)C1,0,0.32410163,8563 -155354,N#CCC(=O)NCC1(c2ccccc2)CCCC1,0,0.2875217,10475 -155361,COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1,0,0.52626187,2683 -155364,CCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1F,0,0.29454732,10076 -155369,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.16201903,19494 -155378,Cc1ccccc1OCC(=O)NCC1CCCO1,0,0.17700438,18342 -155388,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1,0,0.14431603,20743 -155400,CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O,0,0.4183493,5165 -155410,CCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1,0,0.70636743,724 -155437,COc1ccccc1NC(=O)CNC(=O)c1ccc(F)cc1,0,0.1472777,20543 -155445,COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.31943855,8803 -155496,COc1ccc(OCCC(=O)Nc2cc(C)on2)cc1,0,0.1795402,18150 -155509,COCC(C)NCc1ccc(C)cc1C,0,0.16435966,19312 -155539,CCCCC(=O)Nc1nnn(CCC)n1,0,0.2344455,13980 -155544,COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.19392428,17044 -155547,CCC(=O)NCCN1CCN(C(=O)CC)CC1,0,0.11438495,22480 -155553,CC(=O)c1cccc(NC(=O)NCc2ccccn2)c1,0,0.17921212,18169 -155569,CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(C)N2,0,0.21462303,15467 -155590,CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)CC(C)O1,0,0.272299,11412 -155613,COc1cccc(OC)c1OCCCOc1c(OC)cccc1OC,0,0.5737156,1949 -155664,CS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.18821587,17479 -155665,COc1cc(N)ccc1NC(=O)c1cccs1,0,0.4673496,3842 -155679,COc1ccccc1C(=O)NCC(=O)Nc1ccccc1,0,0.15850915,19755 -155680,C=CCNC(=O)c1nn2cccnc2c1Cl,0,0.17588048,18452 -155684,Cc1csc(NC(=O)CSc2nncn2C)n1,0,0.08551337,23484 -155688,CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.23074137,14265 -155695,COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(=O)O)c1,0,0.1522501,20196 -155701,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCCO2,0,0.2590761,12232 -155715,N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1,0,0.34869793,7541 -155723,CC(C)NC(=O)c1cc(=O)n(C)c(=O)n1C,0,0.099505395,23098 -155725,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.17389227,18583 -155734,COc1ccc(OC(C)C(=O)N2CC(C)OC(C)C2)cc1,0,0.18943256,17386 -155736,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1CO,0,0.25477535,12544 -155737,O=C(CCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.26372513,11947 -155771,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O,0,0.22994402,14321 -155779,COc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1,0,0.08201232,23558 -155804,COc1ccc(-c2ncc3ccccn23)cc1,0,0.41235164,5333 -155806,CC(=O)c1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1,0,0.10031027,23073 -155876,O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1,0,0.34526324,7673 -155877,CCCCC(=O)Nc1ccc(NC(=O)CC)cc1OC,0,0.20785418,15983 -155880,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)c1,0,0.16934747,18921 -155887,COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(C)=O)CC2)c(F)c1F,0,0.33264735,8210 -155897,Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)C2CCCCC2)c(C)c1,0,0.13021903,21652 -155900,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1ccccn1,0,0.16328996,19380 -155914,CCCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1,0,0.17815213,18250 -155928,COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1,0,0.2834236,10736 -155929,CCOC(=O)c1sc(NC(=O)c2ccc(CC)s2)nc1C,0,0.30414984,9546 -155931,CN(Cc1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.10988679,22657 -155951,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1,0,0.32259905,8638 -155964,COc1nc(Nc2ccc(OC)c(Cl)c2)nc(OC)n1,0,0.53226775,2603 -155975,O=C(c1ccccc1NS(=O)(=O)c1ccc(Br)s1)N1CCCC1,0,0.23138955,14225 -155988,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccccc2)n1,0,0.2927446,10172 -156004,COc1cc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2)c(Cl)c(Br)c1O,0,0.6201988,1442 -156010,COc1ccc(CCNC(=O)NC(C(F)(F)F)C(F)(F)F)cc1OC,0,0.15341087,20108 -156038,CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1,0,0.18271847,17903 -156048,CCOC(=O)Cc1cc(=O)n2[nH]c(-c3ccc(OC)cc3)cc2n1,0,0.25807694,12300 -156070,CCOC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,0,0.25280005,12684 -156076,CCOC(=O)C1CCc2sc(N)c(C#N)c21,0,0.30391318,9555 -156082,Cc1cc(-c2ccc(Cl)cc2)n2nc(N)nc2n1,0,0.51595753,2856 -156087,CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1,0,0.23458154,13966 -156090,Cc1nc2nc(-c3ccccc3)nn2c(C)c1Cl,0,0.33273232,8204 -156096,CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)OCC)n1,0,0.11307362,22535 -156110,O=C(CCSc1nnc2ccccn12)Nc1ccc(F)cc1,0,0.1536891,20084 -156114,CCC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,0,0.18273364,17900 -156155,Cn1c(=O)c2ncn(CC(=O)NCCOc3ccccc3)c2n(C)c1=O,0,0.13759574,21187 -156166,COc1ccc(C)cc1NC(=O)NCCC1=CCCCC1,0,0.25238803,12710 -156212,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2nsnc12,0,0.31665665,8934 -156217,O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.121850565,22114 -156222,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.23941436,13594 -156223,C/C=C/c1ccc(OC)c(OC(C)=O)c1,0,0.3315094,8255 -156231,CCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1,0,0.47036222,3771 -156257,CN1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1,0,0.44821706,4312 -156273,COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1,0,0.44743845,4337 -156279,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1,0,0.27041462,11515 -156305,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.29739457,9928 -156332,C=CCC(CC=C)(C(=O)O)c1ccccc1,0,0.46591482,3874 -156335,Cc1ccc2c3c1C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)Oc2cc(O)ccc21,0,0.55595034,2229 -156380,Cc1c(F)cccc1NC(=O)CCC(=O)O,0,0.10081526,23049 -156398,CCOCCCNC(=O)c1ccc(OC(C)=O)cc1,0,0.23893407,13640 -156399,O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1,0,0.4197615,5128 -156401,COC(=O)CCSc1nccn1Cc1ccccc1,0,0.21803243,15228 -156450,CCOC(=O)Nc1cc(C)ccc1OC,0,0.31650686,8941 -156451,CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.44349018,4447 -156457,NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.33607814,8057 -156464,O=C(Cc1cccs1)NCc1ccc(F)cc1,0,0.4127516,5317 -156473,C#CC(CC)(CC)NC(=O)c1c(C)noc1C,0,0.20283175,16376 -156495,CCc1cccc2c(C#N)cn(CC(=O)N3CCOCC3)c12,0,0.13733378,21200 -156517,CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1,0,0.15232472,20192 -156536,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccco1,0,0.16540685,19229 -156539,Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1C(O)c1ccccc1,0,0.2501838,12846 -156561,CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.23401457,14019 -156571,COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC,0,0.45272398,4180 -156584,CC(C)CNC(=O)c1cccc(NC(=O)C2CCCO2)c1,0,0.17143622,18771 -156585,O=C(CSCc1c(F)cccc1Cl)NCc1ccco1,0,0.086867176,23444 -156600,Clc1ccc(Cn2cc(Br)cn2)cc1Cl,0,0.34321183,7774 -156631,NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2)cc1,0,0.18128261,18014 -156661,COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.10628118,22818 -156667,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,0,0.19356586,17068 -156675,COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.31409296,9065 -156679,CCOCc1cc(C2NC(=O)NC(C)=C2C(=O)OCC)ccc1OC,0,0.17299727,18646 -156682,CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O,0,0.2457119,13169 -156687,O=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1,0,0.4698139,3786 -156689,Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl,0,0.10941085,22686 -156696,COc1cc(OC)c(OC)cc1CNCCc1ccc(OC)c(OC)c1,0,0.5584563,2185 -156701,O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20376493,16297 -156708,O=C(O)C1CCCCC1C(=O)Nc1ccc(Cl)cc1,0,0.22888376,14400 -156711,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1Cl,0,0.10517385,22871 -156738,O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.10437246,22903 -156751,CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.21670999,15318 -156777,CCOc1cc(C)nc(Oc2ccc(=O)[nH]n2)n1,0,0.396003,5833 -156797,O=c1[nH]c(NCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.33691844,8028 -156804,CCOC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.22365367,14810 -156866,COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1,0,0.31477854,9031 -156887,COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)n2C)c1,0,0.23844396,13684 -156909,Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)o1,0,0.4927701,3298 -156916,CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Br)cc1,0,0.17627646,18407 -156919,Cc1ccccc1OCCNC(=O)CNC(=O)c1ccccc1O,0,0.37921628,6388 -156945,COC(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)nc1C,0,0.35094103,7446 -156964,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl,0,0.39351028,5915 -156971,Cc1cccc(C(C)(C)C)c1OCCn1ccnc1,0,0.30894282,9308 -156972,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.128339,21770 -156977,COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1OC,0,0.44500303,4408 -156985,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1,0,0.33767265,7997 -156994,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1,0,0.15026148,20332 -157003,COc1cc(O)c2c(c1)OC(C)(C)CC2=O,0,0.4082132,5457 -157023,CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.4279794,4878 -157030,NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.26605928,11792 -157040,CCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1,0,0.23693414,13791 -157066,COC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.20555517,16157 -157071,C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12,0,0.36455363,6929 -157076,CCOC(=O)C1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,0,0.20837334,15946 -157086,CN(C)S(=O)(=O)n1cnc(-c2ccccc2)c1-c1ccccc1,0,0.36007655,7090 -157091,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,0,0.22935742,14359 -157095,COc1cccc2c3c(c(C)nc12)CC(C)O3,0,0.38842842,6088 -157102,CC(=O)c1cc(F)c(N2CCN(C(=O)Cc3ccccc3)CC2)cc1C,0,0.17190596,18736 -157106,CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc21,0,0.13541211,21330 -157115,CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2,0,0.23262678,14133 -157143,CC(=O)NC1CC(C)(C)N(OC(C)=O)C(C)(C)C1,0,0.22762832,14505 -157149,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(F)cc1,0,0.17746882,18299 -157153,O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1,0,0.11906509,22246 -157162,CSc1nnc2c(n1)OC(C)=Nc1ccccc1-2,0,0.36386696,6954 -157175,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.32999125,8309 -157218,C=CCn1c(COC)nnc1SCC(=O)c1ccc(F)cc1,0,0.22336228,14841 -157225,CCn1c(SCCOc2ccc(OC)cc2)nnc1C(CO)NC(=O)c1ccc(OC)cc1,0,0.19216383,17192 -157230,Cc1cc(C)n2nc(NCc3ccccc3)nc2n1,0,0.40985185,5410 -157232,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1,0,0.15870146,19744 -157253,Cc1cccc2sc(NC(=O)C3CCCO3)nc12,0,0.2657468,11816 -157255,Cc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1,0,0.25830752,12284 -157256,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1,0,0.17633305,18402 -157296,COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12,0,0.59510446,1693 -157298,COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1,0,0.27458483,11269 -157326,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.19466107,16990 -157346,CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1,0,0.24988769,12869 -157351,CCn1cnc2scc(-c3ccccc3)c2c1=O,0,0.41151023,5352 -157357,CCCCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.27968594,10977 -157377,CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.22969526,14334 -157383,CNC(=O)Nc1cccc(C(F)(F)F)c1,0,0.2363953,13830 -157386,CS(=O)(=O)CCC(C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,0,0.20493132,16204 -157402,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.258158,12289 -157417,CCc1c(C)nc(SCCOc2ccc(OC(C)C)cc2)[nH]c1=O,0,0.1666718,19136 -157427,CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.18928663,17405 -157448,CC(C)CN(CC(C)C)C(=O)CS(=O)(=O)Cc1ccccc1,0,0.178433,18224 -157472,Cc1sc2nc(SCC(=O)c3cccs3)n(Cc3ccco3)c(=O)c2c1C,0,0.443451,4449 -157502,COc1ccc(OCCCN2CCCC(C)C2)cc1,0,0.23838809,13692 -157553,CC(=O)c1cccc(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.20940101,15875 -157563,CCn1c(O)c(C=NCc2cccs2)c(=O)[nH]c1=O,0,0.10673278,22802 -157565,Fc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1,0,0.29590368,10002 -157575,CC(=O)Nc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.27275544,11377 -157580,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1,0,0.2093274,15885 -157594,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(C)(=O)=O)CC1,0,0.18571599,17654 -157596,CCN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC,0,0.276809,11123 -157619,Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1,0,0.3142757,9055 -157632,CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccs1,0,0.11709462,22348 -157646,COCC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.24648997,13111 -157654,CCOC(=O)c1c(N)sc2c1CCCC2,0,0.2750373,11244 -157664,COc1nc(C#N)c(N2CCOCC2)o1,0,0.122781605,22060 -157673,COC(=O)COc1ccc(C(=O)OC)cc1,0,0.16928926,18926 -157677,O=C(O)COc1c(Cl)cccc1Cl,0,0.159543,19688 -157682,Cc1cc(OCCCC(=O)N2CCCCC2)cc(C)c1Cl,0,0.2794995,10985 -157696,Cc1ccc(C)c(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.3076903,9368 -157699,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.35452542,7310 -157708,CCOC(=O)c1cc(-c2ccccc2)sc1N,0,0.32116747,8710 -157723,CCCCC(=O)Nc1ccc(F)c(Cl)c1,0,0.30231485,9657 -157732,O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCC1,0,0.31246194,9138 -157739,O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)CC1,0,0.21757442,15258 -157742,CC(C)(C)OC(=O)NC(CCCCNC=O)C(=O)O,0,0.2559135,12460 -157747,COc1cc(SC)ccc1C(=O)Nc1ccon1,0,0.35019022,7484 -157748,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.14306267,20840 -157754,C=CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1,0,0.27940708,10987 -157761,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCCO3,0,0.62279445,1415 -157771,Cc1ccc(C)c(C(=O)n2cnnc2N)c1,0,0.20189875,16459 -157773,Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C#N)cc4F)c3)nc2c1,0,0.42721277,4894 -157776,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1,1,0.28980908,10333 -157805,Cc1ccc(NC2=NC(C(=O)Nc3ccc(C)c(C)c3)CC(=O)N2)cc1,0,0.56768215,2032 -157809,O=C(O)C1CC=CCC1C(=O)Nc1ccc(F)c(F)c1,0,0.15882917,19734 -157812,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1,0,0.30166006,9693 -157827,COc1ccc(N=C2SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2C)cc1,0,0.21664545,15322 -157834,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.23539792,13897 -157849,Cc1nn(CC(=O)Nc2ccccc2)c(=O)c2ccccc12,0,0.26181775,12076 -157850,CC1CCC(N2CCN(c3ncccn3)CC2)CC1,0,0.22164577,14976 -157867,Cc1nn(-c2ccccc2)c2[nH]c(C(F)(F)F)cc(=O)c12,0,0.42808494,4873 -157871,COc1ccc(NC(=O)NCc2cccnc2)cc1OC,0,0.2374248,13752 -157892,Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1=O,0,0.53766656,2515 -157910,CN1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.22153117,14985 -157913,CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.14082927,20989 -157918,CC(=O)c1ccc(Cc2cnc(N)s2)cc1,0,0.23970786,13576 -157932,CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1,0,0.37108362,6665 -157955,COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.20166881,16476 -157978,CCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C,1,0.17699233,18346 -158000,Cc1cccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)c1,0,0.093229994,23292 -158001,CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1,0,0.284353,10676 -158005,CCOc1ccc2sc(NS(=O)(=O)c3ccc(OC)c(OC)c3)nc2c1,0,0.4237073,4992 -158012,CCc1cc(C(=O)Nc2ccccc2)cs1,0,0.30756146,9376 -158030,Cc1ccc(NC(=O)Nc2ccc(F)cc2)nc1,0,0.37990308,6367 -158049,Cc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.13731927,21201 -158061,COC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,0,0.5221808,2749 -158064,COc1cccc2cc(C(=O)NC(C)C3CCCO3)c(=O)oc12,0,0.22509879,14693 -158066,CC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.16214576,19485 -158089,COCC(=O)Nc1ccc(N(C)C)cc1,0,0.24894193,12935 -158093,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1OC,0,0.39053372,6025 -158094,Cc1ccc(NC(=O)CN2CCCCCC2)c(Br)c1,0,0.11736174,22332 -158103,COc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)c(OC)c1,0,0.18577969,17650 -158131,CN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(C)C1=O,0,0.10303884,22949 -158154,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.26987624,11560 -158162,CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1,0,0.28500748,10631 -158166,O=C(Nc1ccc(Cl)cc1)N1CCCC1,0,0.2778022,11062 -158179,CCOc1ccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.23134184,14227 -158191,O=C(O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1,0,0.16076879,19575 -158236,CCOC(=O)c1cnn2c(N)c(C#N)nnc12,0,0.15487593,20008 -158242,COc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C,0,0.32729834,8425 -158244,CC(=O)Nc1ccccc1NC(=O)CC(C)(C)C,0,0.21973628,15108 -158246,CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N,0,0.3301711,8301 -158293,C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)O,0,0.108208805,22743 -158296,Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1,0,0.50277627,3101 -158309,COC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.22251755,14907 -158324,O=C(O)c1ccc(COc2ccc(CO)cc2Cl)cc1,0,0.23605263,13855 -158345,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1,0,0.3842021,6222 -158356,COc1cccc(OC)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.5399819,2480 -158370,CC(=O)Oc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.2320503,14178 -158393,CC(C)Oc1c(Cl)cc(CNC(C)(C)CO)cc1Cl,0,0.32121417,8706 -158395,Cc1nnc(SCc2ccccc2C#N)n1-c1ccccc1,0,0.14649706,20588 -158417,CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,0,0.15059987,20316 -158433,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(F)cccc1Cl,0,0.34649345,7624 -158446,CCOC(=O)C1CCCN(CCCc2ccccc2)C1,0,0.23482938,13947 -158467,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.21972932,15110 -158475,CCCOn1nnnc1-c1ccccc1,0,0.18135485,18010 -158476,CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,1,0.20322292,16338 -158484,C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O,0,0.06575565,23836 -158486,O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.36456448,6928 -158496,Cc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1Cl,0,0.26287404,12007 -158497,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2,0,0.467069,3851 -158500,Fc1ccc(CN2CCSCC2)cc1Br,0,0.3075788,9375 -158506,CS(=O)(=O)c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1,0,0.22235492,14918 -158507,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.25663614,12409 -158509,C=Cc1cccc(NC(=O)COc2ccccc2)c1,0,0.32450986,8545 -158520,Clc1ccc(OCCCn2cncn2)cc1Cl,0,0.24179485,13450 -158529,COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccccc1,0,0.12503095,21951 -158531,Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1,0,0.39600912,5832 -158540,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1,0,0.23218885,14170 -158584,O=C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.42593583,4928 -158603,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.22139014,14994 -158617,S=c1[nH]nc(-c2ccccc2Cl)n1CC1CCCO1,0,0.22623047,14628 -158639,CCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,0,0.1429964,20843 -158668,CCCCOc1ccc(NC2=NC3(CCCC3)N=C(N)N2)cc1,0,0.37893197,6392 -158689,CCOc1cccc(C(=O)NC2CCCCC2)c1,0,0.22726752,14547 -158693,Cc1cccc(C(=O)O)c1NC(=O)c1ccc(F)cc1,0,0.13187823,21544 -158722,CC(CCO)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.14589995,20627 -158726,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1,0,0.13573709,21306 -158737,CCOC(=O)CNC(=O)c1cnn2cccnc12,0,0.13066842,21625 -158771,O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1,0,0.20500064,16198 -158826,CCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.20737603,16018 -158829,COC(=O)c1cc(NC(=O)CN2CCC(C(N)=O)(N3CCCCC3)CC2)cc(C(=O)OC)c1,0,0.14788254,20494 -158837,Cc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1C,0,0.16093853,19563 -158863,O=C(OCc1c(Cl)cccc1Cl)c1cccnc1,0,0.2613841,12089 -158870,CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1,0,0.29079008,10276 -158879,CCOC(NC(=O)c1ccccc1)C(NC(=O)c1ccccc1)OCC,0,0.31231472,9149 -158883,CC1CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC(C)O1,0,0.21579108,15384 -158886,COc1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1,0,0.23944716,13591 -158921,O=C(Nc1cccc(F)c1)c1c(F)c(F)c(F)c(F)c1F,0,0.37594673,6499 -158937,CCS(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.109881006,22658 -158940,CC(C)=CCC/C(C)=C/CN(CC(C)O)CC(C)O,0,0.5102296,2969 -158944,O=C(O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1,0,0.08069643,23588 -158960,Cc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl,0,0.23415789,14005 -158971,COC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2ccc(Cl)cc21,0,0.16546947,19219 -158976,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)nc(OC)n1,0,0.5335108,2584 -159020,COC(=O)c1ccc(N2C(=O)CC(NCc3ccccc3)C2=O)cc1,0,0.19763911,16786 -159051,CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F,0,0.3750393,6537 -159056,O=C(COc1ccc(CO)cc1)Nc1ccc(F)cc1,0,0.23415719,14006 -159069,Cn1c(NCc2cccc(Br)c2)nc2ccccc21,0,0.21645771,15333 -159070,CC(C)c1ccccc1NC(=O)c1cnccn1,0,0.2387306,13656 -159073,CCCOc1cc(CC(=O)NCc2ccco2)ccc1OC,0,0.26992145,11557 -159086,COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2C)cc1,0,0.11634814,22385 -159096,COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1,0,0.47313854,3713 -159099,Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O,0,0.16017225,19625 -159129,Cc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1C,0,0.1773284,18309 -159141,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1OC,0,0.2336416,14048 -159144,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1,0,0.30155367,9699 -159179,Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1,0,0.13633934,21267 -159187,CSc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,0,0.18422356,17786 -159190,Cc1cc(OC(=O)N2CCCCC2)cc(C)c1Cl,0,0.28336468,10742 -159198,COc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1,0,0.17958269,18143 -159205,CCOc1ccc(C)cc1S(=O)(=O)n1ccnc1,0,0.1774764,18296 -159222,COCCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.22360349,14815 -159278,CC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1,0,0.11579599,22420 -159289,O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1,0,0.14209731,20895 -159304,O=C(OCc1ccc(F)cc1Cl)c1ccccn1,0,0.2123746,15650 -159329,COc1ccc(C(=O)Oc2cccnc2)cc1OC,0,0.25385842,12616 -159338,O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1,0,0.18247223,17922 -159357,N#Cc1cccc(NC(=O)CCC2CCCC2)c1,0,0.22336951,14840 -159368,COc1ccc(Cc2nc(-c3ccccc3)no2)cc1,0,0.16222897,19477 -159376,CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1,0,0.2912304,10249 -159379,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1,0,0.15504423,19994 -159407,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,0,0.29526898,10036 -159423,CCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1,0,0.4974726,3208 -159434,Cn1c(NCc2ccccc2)cc(=O)n(C)c1=O,0,0.15957022,19685 -159459,Cc1cc(=O)[nH]c(Nc2ccc(C(=O)OC(C)C)cc2)n1,0,0.37118983,6663 -159465,CC(C)(C)N1CC(COc2ccccc2)OC1=O,0,0.21777669,15243 -159476,CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.25411758,12592 -159477,Cc1cc(C)n(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1,0,0.17018366,18857 -159497,COC(=O)c1ccccc1NC(=O)NCC1CCCO1,0,0.16093445,19565 -159500,CC(C)=CC(=O)Nc1ccc(Br)cc1,0,0.48789915,3396 -159508,O=C(NCc1cccnc1)Nc1ccc(F)cc1F,0,0.2050475,16193 -159518,Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1,0,0.42745084,4887 -159527,CCn1c2c(c3ccc(OC)cc31)CCCC2=O,0,0.36505204,6911 -159534,OCCCNC(c1ccccc1)c1ccc(O)cc1,0,0.33883438,7953 -159541,Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1,0,0.22144957,14989 -159544,CC(=O)N(C)c1ccc(NC(=O)c2ccco2)cc1,0,0.18288328,17888 -159553,CCOc1cc(C(=O)N2CCC3(CC2)OCCO3)cc(OCC)c1OCC,0,0.2489547,12932 -159568,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1,0,0.143312,20818 -159591,COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC,0,0.1373388,21199 -159597,COc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1OC,0,0.19257452,17149 -159612,CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1,0,0.23640944,13828 -159613,CCOc1ccccc1NC(=O)CC1NCCNC1=O,0,0.17560305,18467 -159614,CCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N,0,0.14907102,20401 -159617,C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.26123607,12099 -159620,COc1ccc(Br)cc1C(=O)NCc1cccnc1,0,0.20352578,16313 -159625,Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1,0,0.29520625,10038 -159629,COCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,0,0.20445961,16235 -159631,CCCCC(=O)Nc1ccccc1C#N,0,0.28316233,10758 -159641,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1,0,0.13340159,21448 -159683,CCCCSc1nnc(-c2ccc(C)cc2)o1,0,0.08180204,23561 -159697,Cc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.31647184,8944 -159705,CCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1,0,0.2284428,14442 -159711,O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.19494326,16965 -159740,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccc(F)cc1,0,0.45220363,4198 -159816,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)c2ccccc12,0,0.23944071,13592 -159839,CN(C)CCNC(=O)c1cc2ccccc2oc1=O,0,0.27948907,10986 -159850,COCCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,1,0.2891534,10369 -159852,O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.2225371,14903 -159859,COc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1,0,0.2010511,16524 -159860,COCc1nnc(NC(=O)CCc2ccccc2)s1,0,0.23266928,14131 -159863,CON(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1,0,0.24579878,13163 -159872,CCOc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,0,0.48660234,3434 -159910,CNC(=O)n1ccc(C(=O)N2CCCCC2)n1,0,0.18074587,18056 -159915,CCC(CC)C(=O)NCCNC(=O)C(CC)CC,0,0.20053779,16569 -159918,CCCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21,0,0.24713887,13060 -159922,Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2,0,0.22153105,14986 -159932,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.1943515,17013 -159934,CCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1,0,0.20140149,16499 -159953,COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)ccc1O,0,0.50745016,3020 -159989,O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1,0,0.37982404,6373 -159998,C=CCOc1c(CNc2nccs2)cccc1OCC,0,0.44088566,4508 -159999,COc1ccc(Cl)cc1-c1n[nH]c(=S)o1,0,0.45457396,4133 -160020,C=CCN(CC=C)S(=O)(=O)c1ccc(F)cc1,0,0.4808381,3557 -160027,O=C(COc1ccccc1)Nc1ncc2c(n1)CCCC2=O,0,0.1943385,17016 -160033,Cc1nnc(NC(=O)C2COc3ccccc3O2)s1,0,0.20139946,16501 -160038,CCOC(=O)C(C#N)c1ccccn1,0,0.32327542,8602 -160039,CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1,0,0.17537437,18482 -160041,COc1ccccc1NS(=O)(=O)c1ccccc1C#N,0,0.40074006,5680 -160047,O=C(COc1ccc(Cl)cc1Cl)Nc1ccccn1,0,0.2593554,12214 -160060,CCCOc1ccc(CSc2ncn[nH]2)cc1,0,0.13494435,21356 -160072,COCCNc1oc(COc2cccc(C)c2)nc1C#N,0,0.45095322,4235 -160076,COC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1,0,0.2839292,10703 -160103,COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21,0,0.5336537,2582 -160104,CSc1cccc(NC(=O)CSc2ccccc2)c1,0,0.24751493,13037 -160173,COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2,0,0.49581185,3239 -160231,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCCCC1,0,0.13919778,21082 -160235,N#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1,0,0.6292831,1354 -160241,CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C,0,0.28913316,10374 -160247,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccnc1,0,0.2609896,12116 -160300,Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1,0,0.23946056,13590 -160306,CN(C)C(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1,0,0.23349026,14065 -160311,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.34810618,7561 -160314,O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1,0,0.23336934,14077 -160324,COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1,1,0.77332884,381 -160336,Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.39964107,5712 -160339,COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(=O)[nH]3)n2)cc1,0,0.2529152,12673 -160344,O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,0,0.2559013,12462 -160348,CN(c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.36096883,7056 -160360,CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1,0,0.068350784,23805 -160391,Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,0,0.19285965,17130 -160410,COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccco1,0,0.08684966,23445 -160457,CCOc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,0,0.32396054,8573 -160462,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccco1,0,0.2331924,14089 -160469,COc1ccc(C(=O)n2nnc3ccccc32)cc1Br,0,0.30272445,9625 -160470,COC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0,0.10609526,22834 -160472,CCCc1cc(C(N)=O)c(NC(C)=O)s1,0,0.19405344,17038 -160477,O=C(Nc1nc2ccccc2s1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.4374086,4606 -160479,CC(C)OC(=O)CCc1nc2ccccc2[nH]c1=O,0,0.17170198,18757 -160499,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1c(F)c(F)c(OC)c(F)c1F,0,0.27327785,11342 -160539,COc1ccc(CCN(C)Cc2ccncc2)cc1OC,0,0.3081547,9346 -160542,COc1nc(NCCc2ccc(OC)c(OC)c2)nc(OC)n1,0,0.4578339,4066 -160563,COc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1,0,0.41765836,5181 -160564,Nc1cc(=O)[nH]c(=O)n1Cc1ccco1,0,0.2203398,15069 -160590,COc1ccccc1N1CCN(S(=O)(=O)c2c(C)ccc3nsnc23)CC1,0,0.50134677,3124 -160611,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,0,0.112699166,22549 -160627,CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1,0,0.28055593,10915 -160640,O=C(CSc1nc2ccccc2[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.4408928,4507 -160647,CCc1cc(C)cc(OCCNC(=O)c2ncn[nH]2)c1,0,0.2209987,15021 -160660,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.09059893,23359 -160671,COc1ccc(OC)c(S(=O)(=O)N2C(C)CCCC2C)c1,0,0.2651384,11861 -160680,O=C(CSCCO)N1CCc2ccccc21,0,0.155909,19934 -160689,CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccco2)cc1,0,0.16950813,18909 -160695,O=C(O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.17497012,18507 -160708,COC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1,0,0.48906076,3376 -160739,COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1,0,0.23491164,13940 -160762,CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OC)c(OC)c1,0,0.29954448,9816 -160767,CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O,0,0.4528266,4178 -160779,Cc1ccc(C)c(NC(=O)C2CC(Cl)=CCC2C(=O)O)c1,0,0.34683305,7609 -160787,Nc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1,0,0.48323378,3506 -160788,COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N,0,0.5168449,2834 -160790,CCOc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.28306258,10762 -160811,CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.30043092,9764 -160819,CCOc1cccc(-c2cc(=O)[nH][nH]2)c1,0,0.25768334,12321 -160843,COc1c(C)cccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.51414466,2887 -160854,CC(C)C(=O)Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.15747766,19821 -160855,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.11061706,22634 -160871,CCOCCCNc1nc2ccccc2[nH]1,0,0.44034752,4520 -160874,O=C(Nc1ccncc1)Nc1ccc(F)cc1F,0,0.33272025,8205 -160887,NC(=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.20725414,16026 -160889,COc1ccc(N2CCN(C(=O)C(OC(C)=O)c3ccccc3)CC2)cc1,0,0.20422883,16259 -160890,CC(=O)Nc1cccc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1,0,0.05947759,23891 -160892,COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.273701,11311 -160926,CCCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1,0,0.24708684,13063 -160940,COc1cc(-c2csc(C)n2)ccc1O,0,0.47127292,3751 -160941,C/C(O)=C\c1nc(=O)c2c(C)cc(C)nc2n1-c1ccccc1,0,0.6024515,1633 -160943,O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.41091067,5374 -160952,COc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1,0,0.4259385,4927 -160959,CC(C)c1cc(C(N)=O)c(NC(=O)C2CCC2)s1,0,0.20216565,16442 -160980,O=C(O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1O,0,0.20471174,16223 -161018,CCOc1cc(C(=O)O)cc(Cl)c1OCC#N,0,0.25300843,12668 -161022,CN1CCN(/C=N/c2c(C#N)cnn2-c2ccccc2)CC1,0,0.3429812,7785 -161024,CCSc1ccccc1C(=O)Nc1cc(C)on1,0,0.22314636,14861 -161043,CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2,0,0.25174722,12749 -161065,COC(=O)c1ccc(CNC(=O)CSc2nnc(COc3ccccc3)n2C)o1,0,0.14135297,20947 -161077,O=C(Cn1cnc2ccccc21)NCc1ccccc1,0,0.28229356,10809 -161091,COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccn1,0,0.24896778,12929 -161093,CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N,0,0.52443814,2717 -161096,Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1,0,0.32579073,8497 -161115,C=CCSc1n[nH]c(-c2ccc(OCCCC)cc2)n1,0,0.5298716,2633 -161116,COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1,0,0.37869596,6402 -161149,CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.22253524,14904 -161184,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)on1,0,0.23835073,13694 -161192,CCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.21732607,15275 -161235,COCCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.20906997,15902 -161264,COC(=O)c1ccccc1N(C)S(C)(=O)=O,0,0.23700704,13786 -161304,O=C(O)c1ccccc1OCCOCCOc1ccccc1C(=O)O,0,0.13271436,21496 -161330,CC(=O)NC(C1C(=O)CC(C)(C)CC1=O)(C(F)(F)F)C(F)(F)F,0,0.14413236,20767 -161342,O=C(Oc1ccccc1)c1cc2ccccc2o1,0,0.3684848,6772 -161349,CN(C)c1ccnc(NCc2ccccc2)c1C#N,0,0.3957314,5846 -161412,Cc1[nH]n2c(=O)c3c(nc2c1-c1ccccc1)CCC3,0,0.36501804,6913 -161421,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O,0,0.07697066,23669 -161430,CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccncc1,0,0.21098012,15753 -161432,Cn1c(=O)c2c(nc(NCCCO)n2C/C=C/c2ccccc2)n(C)c1=O,0,0.16305658,19400 -161443,CSc1ccccc1C(=O)Nc1cccc(C(C)O)c1,0,0.25602227,12451 -161476,COc1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(OC)c1OC,0,0.23435427,13985 -161481,O=C(CC1NC2CCCCC2NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.11695287,22356 -161542,COC(=O)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12,0,0.26352602,11963 -161546,Cc1nc(SCC#N)c2c(C)c(C)sc2n1,0,0.4783211,3609 -161549,CCC(CC)C(=O)NCc1ccccc1Cl,0,0.10986996,22659 -161578,COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(C3CCCCC3)C2=O)c1,0,0.10377982,22924 -161618,Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1,0,0.29359445,10132 -161634,CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,0,0.30031297,9775 -161636,COc1ccccc1OC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.32438615,8550 -161637,CC(=O)Cc1ccccc1OCC(=O)O,0,0.10056124,23062 -161655,COC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13590884,21296 -161659,CCOc1cccc(NC(=O)CC#N)c1,0,0.21062276,15780 -161668,Cn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21,0,0.3768541,6461 -161682,CC(NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1,0,0.24322791,13352 -161689,COc1cc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.41627315,5227 -161735,CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1,0,0.48210302,3538 -161751,CCOC(=O)C1CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1,0,0.16643596,19154 -161756,O=C(NCc1ccco1)NCC(F)(F)F,0,0.27193674,11428 -161757,COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1,0,0.20511177,16187 -161788,O=C(c1ccccc1)C1CCc2occc2C1=O,0,0.2907185,10280 -161790,CC(C)(C)c1ccccc1NC(=O)c1cccnc1,0,0.27322337,11345 -161825,c1ccc(OCCCc2nc(-c3cccnc3)no2)cc1,0,0.23603323,13856 -161834,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CSc1ccccc1,0,0.07652106,23677 -161852,Clc1ccccc1OCCn1ccnc1,0,0.2961475,9994 -161858,CCc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1,0,0.32207954,8667 -161870,COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1,0,0.31879634,8826 -161873,CC(=O)c1cccc(NS(=O)(=O)N(C)C)c1,0,0.2012673,16507 -161879,CN1CCn2c1nc(N1CCOCC1)nc2=O,0,0.15998706,19651 -161896,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1,0,0.14249097,20875 -161918,CC(=O)Nc1ccc(OCC(O)Cn2nc(C)nc2C)cc1,0,0.14831932,20462 -161941,Fc1ccccc1-c1nc(-c2ccccc2)no1,0,0.16811268,19023 -161952,C=CCn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21,0,0.2351555,13920 -161957,COc1cccc(OCc2nc3ccccc3c(=O)n2N)c1,0,0.5284828,2656 -161996,Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCC1,0,0.20319612,16342 -161999,O=C(NCCN1CCCCC1)Nc1ccc(F)c(Cl)c1,0,0.23420179,13998 -162005,CCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1,0,0.21458007,15472 -162013,COc1cc(S(=O)(=O)N2CCOCC2)c(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.17123424,18785 -162018,Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1,0,0.17479809,18516 -162035,COc1ccc(NC2CC(=O)N(C(C)C)C2=O)cc1,0,0.20009065,16602 -162044,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.13054089,21632 -162049,CCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N,0,0.1327376,21494 -162064,c1ccc(-c2nc(C3CCCCC3)no2)cc1,0,0.21732031,15277 -162091,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccncc1,0,0.37330192,6586 -162092,CC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12,0,0.43495932,4679 -162119,CC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21,0,0.392258,5962 -162128,O=C(Cc1c(F)cccc1Cl)NCC1CCCO1,0,0.22847053,14439 -162143,COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1,0,0.4355291,4667 -162152,Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1,0,0.09550907,23227 -162202,CCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,0,0.32634962,8468 -162230,N#Cc1cccc(NC(=O)CSc2ccccc2)c1,0,0.20662521,16077 -162251,CCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1,0,0.29498285,10052 -162263,COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(Br)c1,0,0.42259395,5033 -162277,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1,0,0.2337332,14039 -162280,COc1ccc(C(N)=O)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,0,0.28939015,10359 -162290,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(C)c1,0,0.26288736,12006 -162293,CCC(=O)NCCCCNC(=O)CC,0,0.21512362,15430 -162306,COC(=O)c1nc(-c2ccccc2)oc1N(C)C,0,0.28331226,10745 -162310,COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12,0,0.3930339,5937 -162318,CCCN(CCO)Cc1cccc(Cl)c1,0,0.2853123,10616 -162336,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1,0,0.096268505,23208 -162360,O=C(O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1,0,0.09762251,23156 -162374,CC(=O)c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,0,0.3034077,9583 -162381,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1,0,0.42193493,5061 -162392,CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.085283384,23491 -162399,COc1ccc(CNC2CCCCC2)cc1,0,0.29038012,10301 -162432,CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1,0,0.62507504,1397 -162436,Cc1noc(C)c1C(=O)Nc1ccccn1,0,0.31882352,8824 -162439,COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCO)cc1,0,0.28997132,10324 -162443,COc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3,1,0.8015569,284 -162447,Cc1cc(=O)[nH]c(SCCOc2cccc(C(F)(F)F)c2)n1,0,0.27775988,11065 -162453,Cc1ccc(C)c(N(CC(N)=O)S(C)(=O)=O)c1,0,0.15544829,19971 -162456,CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC,0,0.062704496,23869 -162496,COc1ccc(NC(=O)CN2CCC(C)CC2)cc1,0,0.18630806,17615 -162497,O=C(NCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1,0,0.16621746,19171 -162527,Cc1ccc2nc(S(=O)(=O)O)[nH]c2c1,0,0.37066674,6677 -162534,Cc1cccc(CSc2nncc(=O)[nH]2)c1,0,0.08046865,23594 -162546,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)o1,0,0.3838539,6235 -162599,CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1,0,0.14519283,20680 -162625,COc1ccc(OC)c(N/C=C2/CCCCC2=O)c1,0,0.52451885,2713 -162652,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.096427925,23198 -162654,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.1598918,19660 -162659,CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12,0,0.46370628,3932 -162665,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccncc1,0,0.13760474,21186 -162666,C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1,0,0.41605347,5231 -162723,Cc1nc(-c2ccccc2)sc1C1(C)CC(c2ccccc2F)=NO1,0,0.56892955,2013 -162730,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1,0,0.12105227,22164 -162736,CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.12861659,21762 -162751,C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.37956148,6381 -162785,C=CCN1C=C2C(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC,0,0.31622893,8962 -162795,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.23992854,13567 -162805,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.15503934,19995 -162807,CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.1526198,20165 -162811,COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.15503934,19996 -162840,CCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C,0,0.13182975,21549 -162844,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.18530543,17687 -162869,Cc1nc(C(=O)Nc2cc(F)cc(Cl)c2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.61262727,1528 -162937,N[C@H]1CONC1=O,0,0.22769655,14498 -162956,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1,0,0.08902142,23399 -162974,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Br)cc1,0,0.080362335,23596 -162976,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Br)cc1,0,0.09921734,23111 -162985,CCCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C,0,0.16226737,19473 -163041,COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1,0,0.37300494,6604 -163056,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.49409565,3269 -163070,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.14920563,20391 -163090,Cc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.48355272,3499 -163103,COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC,0,0.18851842,17456 -163105,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1,0,0.18106328,18034 -163112,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1,0,0.2711101,11478 -163120,CCCCn1c(=NC(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21,0,0.9464044,24 -163128,CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O,0,0.12919307,21723 -163151,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O,0,0.15553856,19961 -163152,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.07763506,23650 -163175,CCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.5426024,2439 -163182,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.07378947,23724 -163200,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Cl)c4)C(=O)N23)c1,0,0.033771645,23977 -163204,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.09458654,23253 -163213,CCCc1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2,0,0.41927245,5144 -163225,C=CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,0,0.14230819,20881 -163243,CCc1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.52968013,2635 -163245,CC(C)(C)c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.6015127,1644 -163251,CC[C@@]12C(=O)N(c3ccccc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.20145312,16496 -163260,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(F)c4)C(=O)N23)c1,0,0.042421296,23961 -163265,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(F)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.06571586,23839 -163287,COc1cc2[nH]c3c(c2cc1OC)CCN1CCCC[C@@H]31,0,0.50423396,3064 -163299,COCOc1ccc(C2CC(=O)c3c(OCOC)cc(OCOC)cc3O2)cc1,0,0.38721883,6126 -163328,COc1cc(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@H]1CO2,0,0.61313635,1522 -163342,[C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,0,0.38736853,6118 -163346,CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312,0,0.8613474,125 -163347,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](O)C1[C@]4(O)C[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.21034478,15803 -163353,CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@H]3[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)C[C@H]3OC)[C@@H](OC)C[C@H]2O,0,0.4320999,4763 -163354,COC[C@]12CN(C)C3C4[C@H](OC)[C@H]1C3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,0,0.6684195,1012 -163375,COc1cc(CCCN2CCNC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.3601801,7087 -163382,CCCCN1CCNC[C@@H]1Cc1ccc(O)cc1,0,0.15709852,19849 -163399,CCCC[C@@H]1CNCCN1CCCc1cc(OC)c(OC)c(OC)c1,0,0.26973155,11564 -163403,Oc1ccc(C[C@H]2CNCCN2CCC23CC4CC(CC(C4)C2)C3)cc1,0,0.16133581,19538 -163412,COCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCOC,0,0.14312741,20833 -163439,CC(C)CCNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1,0,0.31237045,9146 -163469,COc1ccc(OC)c(C(=O)Nc2c(O)ccc3ccccc23)c1,0,0.70564955,731 -163472,COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccc(O)cc23)c1,0,0.5276459,2665 -163477,O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(OC(F)(F)F)cc1,0,0.60658675,1588 -163483,O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccccc1,0,0.57177603,1976 -163488,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccc(F)c2)=NO1,0,0.13613786,21280 -163500,CC(=O)c1ccc(O)c(CC=C(C)C)c1O,0,0.48957968,3366 -163504,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C,0,0.44062,4514 -163529,Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.08159989,23566 -163598,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0,0.27271256,11379 -163645,C/C=C1\COC(C(=O)NCc2ccccc2)(C(F)(F)F)C=C1C=C1CCCCC1,0,0.41103315,5370 -163670,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)NC(=O)[C@H]1[C@H]2C,0,0.24865662,12954 -163673,COC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1,0,0.084159985,23512 -163675,C[C@H]1C=CC(=O)O[C@H]1c1ccccc1,0,0.4074154,5487 -163683,C=C1CC2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)C1N2C(=O)OC(C)(C)C,0,0.12527302,21935 -163701,COc1c(Cl)cc(C(=O)O)cc1Cl,0,0.20677531,16071 -163725,Cc1ccc(C2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)o1,0,0.13644171,21257 -163727,COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1OC,0,0.2756824,11206 -163729,CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1,0,0.5673527,2040 -163748,C/C(=N\NC(=O)c1ccncc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.44464365,4418 -163753,CCOC(=O)c1ccc(NC(=O)c2c(NCc3ccccc3)[nH]c(=O)[nH]c2=O)cc1,0,0.25675708,12397 -163755,COCCNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.2570273,12376 -163771,CCc1nnc(SCc2cccc(F)c2)nc1CC,0,0.2552681,12505 -163800,CC(C)(C)c1ccc(C2=CC(c3ccccc3)n3ncnc3N2)cc1,0,0.6632468,1054 -163806,Cc1ccc(N=Cc2c(O)n(-c3ccc(C)cc3)c(=O)[nH]c2=O)cc1,0,0.23851031,13674 -163807,CCCCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.1993802,16674 -163833,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H](C)c1ccccc1,0,0.33219707,8229 -163840,CCOc1ccccc1Nc1cc(C)nc2ccc(C)cc12,0,0.77945215,360 -163846,CC1(C)C(=O)N(c2ccccc2)C(=O)c2ccccc21,0,0.57390827,1946 -163847,COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC,0,0.30826992,9339 -163859,COc1cc(C(=O)N2CCN(CCCc3ccccc3)CC2)cc(OC)c1OC,0,0.33958903,7926 -163879,FC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1,0,0.24218488,13418 -163882,O=C(Nc1ccc(F)cc1)Nc1cccc(Br)c1,0,0.26520744,11856 -163885,O=C(CN1CCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,0,0.34049076,7899 -163886,Cc1ccc(Sc2ncccc2C(N)=O)cc1,0,0.36481795,6921 -163910,CC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12,0,0.52208495,2751 -163912,O=c1c2ccccc2ncn1-c1cccc([N+](=O)[O-])c1,0,0.425694,4940 -163925,COc1nc(NC2CCCCC2)nc(NC(C)(C)C)n1,0,0.20711733,16035 -163929,COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1OC,0,0.20238131,16421 -163949,COc1c[nH]n(-c2ccccc2)c(=O)c1=O,0,0.25490576,12529 -163954,COc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.17259003,18676 -163969,C=CC(=O)Oc1ccc(N2Cc3ccccc3C2=O)cc1,1,0.59283024,1723 -163986,CC1=NNC(=O)C1Cc1ccccc1,0,0.19110362,17273 -164001,CCOC(=O)c1cnc2nc(SCc3ccccc3Cl)[nH]n2c1=O,0,0.21333937,15581 -164038,O=C(Nc1sc2c(c1C(=O)NCC(O)CO)CCCC2)c1ccccc1,0,0.25321126,12651 -164039,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1,0,0.32247806,8647 -164054,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0,0.27920383,11000 -164058,COc1ccc2c(c1)c(C(=O)CN1CCCCC1)c(C)n2C,0,0.19725625,16816 -164067,O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1,0,0.7057053,729 -164079,CCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.40773898,5477 -164084,Cc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C,0,0.25082594,12804 -164095,O=c1[nH]nc(-c2ccccc2)cc1-c1ccccc1,0,0.5704681,1994 -164113,CC(C)(C)C(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21,0,0.14297086,20844 -164118,CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.22754715,14510 -164120,CC(NC(=O)CCC(=O)Nc1ccccc1O)c1ccccc1,0,0.15001649,20345 -164135,COC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1,0,0.1496128,20364 -164179,O=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.25273487,12689 -164189,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,0,0.21586387,15379 -164190,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(F)cc1,1,0.32207417,8669 -164193,COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1,0,0.3800854,6355 -164219,CN(C)c1ccc(CCc2ccc(N)cc2)cc1,0,0.37581408,6505 -164223,CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1,0,0.27297848,11361 -164224,Cc1cc(C(c2cc(C)c(N)c(C)c2)c2ccco2)cc(C)c1N,0,0.4794505,3583 -164243,CC(NC(=O)c1cccs1)c1ccc(Cl)cc1,0,0.29127908,10244 -164251,O=C(Nc1ccccc1F)c1ccccc1C(=O)Nc1ccccc1F,0,0.45857736,4049 -164273,COc1ccc(-c2nnc(COc3ccc(Br)cc3C)o2)cc1,0,0.30916166,9293 -164292,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.220535,15053 -164297,CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1,0,0.09653872,23193 -164321,Cn1c(SCc2ccccc2F)nc2ccccc2c1=O,0,0.22728607,14544 -164333,O=C(CSc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.17468797,18523 -164337,CN=C1S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1C,0,0.719824,653 -164338,COCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13812718,21154 -164344,O=C(Nc1ccccc1)c1cn(CCBr)cn1,0,0.2827897,10778 -164351,Cc1ccc(C(=O)NC(C)c2ccc(C)c(C)c2)s1,0,0.40246257,5624 -164352,CCn1ncc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1C,0,0.32801437,8395 -164353,COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1OC,0,0.56540805,2071 -164386,O=C(N/N=C/c1cc(Br)cc(Cl)c1O)c1ccc2c(c1)OCO2,0,0.7668136,409 -164394,CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.17133713,18779 -164403,CC1CCCC(NC(=O)/C=C/c2c(F)cccc2Cl)C1C,0,0.49238658,3304 -164406,CCCC1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.2664995,11765 -164431,Cc1ccc(NC(=O)C2CCCC2)c(Br)c1,0,0.17835686,18233 -164434,COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC,0,0.18029362,18089 -164444,O=c1ncn(-c2cccc(Cl)c2)c2ccccc12,0,0.5146603,2877 -164478,Cc1ccc(Sc2ncccc2O)cc1,0,0.38299626,6262 -164508,CCOc1cc(C(=O)NC(C)C2CC3CCC2C3)cc(OCC)c1OCC,0,0.22552165,14670 -164527,CC(=O)/C(=N\Nc1ccccc1)Oc1ccc(Br)cc1,0,0.269962,11552 -164530,c1ccc(-c2nccc3ccccc23)cc1,0,0.51494384,2874 -164550,CSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1,0,0.51957196,2794 -164564,COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])cc(OC)c1OC,0,0.6890523,842 -164588,N#Cc1ncccc1CCc1cccc(Cl)c1,0,0.37387434,6565 -164592,CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(=O)O)cc1,0,0.22686516,14576 -164607,CC(=O)Nc1ccc(NC(=O)CSc2nnc(N)n2-c2ccccc2)cc1,0,0.15457101,20025 -164633,CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1,0,0.31721148,8913 -164637,COc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1,0,0.13878416,21109 -164652,COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,0,0.4294754,4832 -164674,COc1ccc(C(=O)CCc2ccccc2)c(O)c1,0,0.3837303,6238 -164675,O=C(NCCCNC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl,0,0.39864847,5749 -164687,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,0,0.32390195,8580 -164693,CC1CN(C)C(C)CC1OC(=O)C(c1ccccc1)c1ccccc1,0,0.24699377,13071 -164700,COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1,0,0.13878416,21110 -164750,Cc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccc(Cl)cc2)cc1,0,0.2567608,12396 -164760,O=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O,0,0.56039476,2144 -164762,CC(O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,0,0.33600396,8060 -164774,CCOc1ccccc1C(=O)NC(C)CCc1ccccc1,0,0.23778404,13730 -164777,Clc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.5837156,1834 -164789,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1,0,0.3174547,8896 -164827,O=C(O)c1ccccc1-c1cc2ccccc2[nH]1,0,0.22733197,14539 -164830,COc1cc(O)ccc1C(=O)CCc1ccc(O)cc1,0,0.35755336,7181 -164833,COc1ccc(-n2cc([N+](=O)[O-])c(=O)c3ccc(Cl)cc32)cc1,0,0.55414075,2250 -164839,CC(=O)OCCN1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1,0,0.11407959,22496 -164848,CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)C1CCCCC1,0,0.3340678,8140 -164885,CCc1ccccc1C1C(=O)c2ccccc2C1=O,0,0.58236045,1849 -164893,Fc1ccc(OCCOCCN2CCCC2)cc1,0,0.2149623,15440 -164895,COC(=O)c1ccc(NC(=O)c2ccccc2C(=O)Nc2ccc(C(=O)OC)cc2)cc1,0,0.31426376,9059 -164920,COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(C)c1,0,0.82080334,226 -164941,COc1ccc(CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1,0,0.53083634,2622 -164961,COc1ccccc1C(=O)NCCSCc1ccccc1Cl,0,0.26034158,12149 -164970,CCOc1ccc(N2C(=O)CC(Sc3nc(O)c(CC)c(=O)[nH]3)C2=O)cc1,0,0.3189188,8820 -164994,Nc1ccc(CCc2ccc(N)cc2)cc1,0,0.3578145,7169 -164999,Cn1ccnc1COc1ccc(C=O)cc1,0,0.46095783,4002 -165018,CN(c1ccccc1)c1ncccn1,0,0.2924307,10194 -165029,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccc(OC)c1OC,0,0.45974368,4023 -165045,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C,0,0.61724603,1474 -165055,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)c3ccccc3n2)c1,0,0.8307828,201 -165085,O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.53875154,2496 -165110,COc1ccc(N(C=O)C(C(=O)Nc2c(C)cccc2C)c2ccccc2)cc1,0,0.6417944,1230 -165147,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1C,0,0.45246994,4190 -165148,O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)NCCc1ccccc1,0,0.21394035,15526 -165153,COc1ccc(NC(=S)N2CCN(C)CC2)cc1,0,0.24855012,12968 -165231,N#Cc1c(N)c(C(=O)c2ccccc2)n2ccccc12,0,0.62519556,1394 -165246,COc1ccccc1-n1cc2ccc([N+](=O)[O-])cc2n1,0,0.6542437,1117 -165271,COc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,0,0.36035392,7079 -165281,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,0,0.33363497,8161 -165290,COc1ccccc1NC(=O)c1cc(N)cc(C(=O)Nc2ccccc2OC)c1,0,0.6462238,1185 -165293,COc1ccc(Br)cc1CNCC1CCCO1,0,0.33904585,7944 -165294,C=CCOc1ccc2ccccc2c1CNn1cn[nH]c1=S,0,0.23969512,13580 -165316,CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O,0,0.34492728,7688 -165330,COC(C)c1oc2c(C)c3oc(=O)cc(C)c3cc2c1C,0,0.60834944,1570 -165342,CCOC(=O)COc1ccccc1/C=N/Nc1nnc2c3ccccc3n(C)c2n1,0,0.6831689,891 -165349,O=C(N/N=C\c1ccccc1)c1cccc(C(=O)N/N=C\c2ccccc2)n1,0,0.6294634,1353 -165413,Brc1cnc2ccccc2c1N1CCCCC1,0,0.18438315,17769 -165418,CCOc1cc(C(=O)NC2CCCCCCC2)cc(OCC)c1OCC,0,0.26806536,11662 -165426,Cc1nc2ccsc2c(=O)n1-c1ccccc1Cl,0,0.46000335,4018 -165438,Cc1cccc(C)c1NC(=O)c1cccc(C(=O)Nc2c(C)cccc2C)n1,0,0.649142,1169 -165441,COc1cc(OC)cc(C(=O)NCC(C)NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.38322136,6251 -165450,CCc1ccccc1NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.26743796,11705 -165460,COc1ccccc1NC(=O)/C(C#N)=C/c1cccn1C,0,0.47117227,3753 -165467,COc1ccccc1CNS(=O)(=O)c1ccc(Br)s1,0,0.33358583,8163 -165470,O=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1,0,0.6366484,1278 -165483,O=[N+]([O-])c1cccnc1Sc1ccccc1Cl,0,0.47632298,3639 -165488,Cn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)Nc1ccccc1Cl,0,0.46297112,3946 -165489,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,0,0.35161656,7418 -165517,Cc1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2C)c1,0,0.47535032,3655 -165526,CC(=O)Nc1ccc(NC(=O)CSc2nnc(CC(C)O)n2-c2ccccc2)cc1,0,0.18125528,18017 -165536,CCOc1ccccc1C(=O)Nc1cccc2ccccc12,0,0.54078543,2466 -165540,CC(C)(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.28211236,10823 -165543,O=C(O)C1CCCN1C(=O)NC1CCCCC1,0,0.24221568,13417 -165588,CCC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)cc1,0,0.27468213,11264 -165594,O=C(Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1)c1ccccc1Cl,0,0.3895305,6060 -165596,Cc1ccccc1NC(=O)OCc1ccccc1,0,0.16767494,19055 -165599,Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.5436068,2419 -165622,CCOCCCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.1698385,18885 -165630,Cc1cc(C)nc(NC(=O)c2ccc(Br)s2)n1,0,0.41386196,5286 -165633,CS(=O)(=O)N1CCN(C(=O)CSc2ccccc2)CC1,0,0.15021361,20334 -165644,O=C(CN1CCCC1)Nc1ccc(Br)cc1[N+](=O)[O-],0,0.17272824,18663 -165652,COc1ccc(C(=O)NN/C(C)=C/C(=O)c2ccccc2)cc1,0,0.4327259,4738 -165672,CCOc1ccccc1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1,0,0.16586225,19196 -165674,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C(C)=O)c(F)c1,0,0.31605026,8973 -165679,COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC,0,0.186276,17618 -165688,CCCCN(C)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.12355523,22014 -165714,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,0,0.23359533,14053 -165716,O=Cc1coc2ccc3ccccc3c2c1=O,0,0.43571797,4652 -165717,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1,0,0.17032933,18845 -165725,O=[N+]([O-])c1ccc(OCCCn2cncn2)cc1,0,0.20298843,16365 -165729,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.1284866,21765 -165747,O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1ccccc1Cl,0,0.51108253,2953 -165757,COc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.28098434,10895 -165759,Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.34399194,7729 -165817,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1C,1,0.161813,19509 -165820,O=C(/C=C/c1c(Cl)cccc1Cl)N1CCOCC1,0,0.36660844,6844 -165822,O=C(CC(CC(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)O)c1ccc(Cl)cc1,0,0.25370997,12628 -165828,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)CC(F)(F)F)C1,0,0.27324906,11343 -165831,COc1cccc(C(=O)NCCSCc2ccccc2Cl)c1,0,0.27101368,11486 -165852,CCn1c(CSCc2ccc(C)cc2)n[nH]c1=S,0,0.17159507,18764 -165859,Cc1ccccc1COc1ccc(-c2nn[nH]n2)cc1,0,0.26918325,11593 -165880,COc1ccc(-c2c(-c3ccc(OC)c(C)c3O)n[nH]c2C)cc1,0,0.7854834,338 -165885,O=C(NC(=S)Nc1ncccn1)c1ccccc1Br,0,0.4003424,5692 -165893,COc1cc(NC(=O)c2ccccc2OCc2ccccc2)cc(OC)c1OC,0,0.63115835,1336 -165900,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1,0,0.25190666,12739 -165902,Cc1cccc(C(CC(=O)N2CCCCC2)c2ccccc2)c1O,0,0.26168814,12081 -165906,CCn1c(=O)n(CC)c2cc(NC(=O)C(C)c3ccccc3)c(Br)cc21,0,0.22631866,14616 -165910,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc(F)c2)C1,0,0.2188579,15166 -165932,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.32037506,8754 -165937,CCOc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.4825191,3523 -165964,O=C1Cc2ccccc2C(c2c(Cl)cccc2Cl)N1,0,0.527724,2662 -165966,CC(C)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.54370576,2415 -165983,CN1CCC(NC(=O)CCc2ccccc2)CC1,0,0.24703482,13068 -166040,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0.27702534,11112 -166043,CCc1cccc(NC(=O)C2CC2c2ccccc2)c1,0,0.22291349,14877 -166044,COc1ccc(C(=O)NC(C)C2CC3CCC2C3)cc1,0,0.20882727,15917 -166045,Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1C,0,0.5877606,1786 -166057,COc1ccccc1CC(=O)Nc1cccc2ccccc12,0,0.4533221,4170 -166060,CCCc1ccc2oc(C(=O)N(C)CCn3ccnc3C)c(C)c2c1,0,0.2451099,13227 -166071,CN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12,0,0.41748005,5189 -166077,O=C(COc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1,0,0.18388966,17815 -166086,CCOc1nc(C)ccc1-c1noc(-c2cccnc2)n1,0,0.24202423,13431 -166096,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1OC,0,0.1471534,20555 -166123,COc1cccc(C(=O)NCCSCc2c(F)cccc2Cl)c1,0,0.2705621,11509 -166129,CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.275919,11184 -166131,COc1ccc(CNc2nc3ccc(C)cc3s2)c(OC)c1OC,0,0.6997933,770 -166156,COc1ccc(Cl)cc1C(=O)NNC(=O)c1ccncc1,0,0.30461743,9525 -166159,COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1,0,0.28763062,10467 -166161,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCCC3)cc2)CC1,0,0.14414231,20764 -166179,OCC1(CCOc2ccccc2)CCN(Cc2ccccc2OC(F)F)CC1,0,0.3626102,7002 -166209,Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2O)c1,0,0.39183405,5979 -166255,Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1,0,0.38502467,6190 -166270,COc1cccc(OC)c1CN1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.3351346,8093 -166282,COCCC(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.17724288,18315 -166283,COc1cc(Cl)c(CN2CCC(CO)(CCOc3ccccc3)CC2)cc1OC,0,0.45066005,4244 -166293,O=C(CN1CCCC1)Nc1cccc(Cl)c1Cl,0,0.17389546,18582 -166322,Cc1ccc2oc(C(=O)N(C)CCC(O)c3ccccc3)c(C)c2c1,0,0.4355549,4664 -166346,CC(c1ccccc1)N1C(=O)c2cccnc2C1=O,0,0.36904207,6748 -166357,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O,0,0.1503967,20326 -166359,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,0,0.32963586,8328 -166365,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.35129717,7439 -166375,CC(=O)NCCC(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1,0,0.12244161,22079 -166402,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCC(F)(F)F)C2)cc1,0,0.16434124,19314 -166408,CCCN1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,0,0.3330448,8188 -166410,CC(C)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1CCO,0,0.1903867,17328 -166437,CN(Cc1ccccc1)CC1CCCN(CCc2ccccc2F)C1,0,0.27069837,11501 -166443,CC(C)(CO)NC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.4632694,3942 -166447,CCOc1ccccc1CN1CCN(Cc2ccc3cc(F)ccc3n2)CC1CCO,0,0.20385641,16287 -166451,CC(C)(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,0,0.2084543,15941 -166456,COc1ccccc1CCN1CCCC(CN(C)CC(C)(C)CO)C1,0,0.23251192,14147 -166465,COc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.33034584,8293 -166493,OCC1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(Cl)cc2)C1,0,0.36346054,6968 -166494,CCOCc1cc(CN2CCC(CCC(=O)NC3CC3)CC2)ccc1OC,0,0.21133918,15723 -166495,Cc1ccc2oc(C(=O)N3CCN(C)C[C@@H]3C(C)C)c(C)c2c1,0,0.26382846,11942 -166506,COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC,0,0.60798866,1572 -166510,COc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.16765143,19056 -166517,COc1ccccc1CN1CCCC(CNC(=O)c2cccc3ccccc23)C1,0,0.46055502,4006 -166519,CCOC(=O)C1(CCOC)CCN(C(=O)Cc2ccc3ccccc3c2)CC1,0,0.21677496,15314 -166528,CCOC(=O)CCNC(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1,0,0.16278143,19428 -166535,C=C(C)CNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1,0,0.2852063,10618 -166539,COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1,0,0.27928317,10997 -166562,O=C(NCCCc1ccccc1)c1ccc(F)cc1,0,0.22032194,15070 -166568,CCOc1cccc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)c1O,0,0.46764883,3838 -166570,FC(F)(F)c1ccccc1CN1CCCC(N2CCN(c3ccccc3)CC2)C1,0,0.24175097,13451 -166580,CSCC(=O)NCC1(N(C)Cc2ccccc2)Cc2ccccc2C1,0,0.25241956,12706 -166589,O=C(CSCc1c(F)cccc1Cl)NCCc1ccccc1,0,0.07153756,23757 -166627,CCOc1ccc(CN2CCCC(C(=O)c3ccccc3OC)C2)cc1,0,0.36313835,6985 -166647,COc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O,0,0.5152468,2868 -166667,CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1F,0,0.18257646,17913 -166673,COc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)c(OC)c1,0,0.24721919,13051 -166678,O=C(O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.09637829,23203 -166680,CCOc1ccc(/C=C/C(=O)Oc2ccccc2)cc1,0,0.5839371,1828 -166684,Cc1ccc(C23CC4CC(CC(C(=O)NC(C(=O)O)C(C)C)(C4)C2)C3)cc1,0,0.14728618,20541 -166693,CSCCCN1CCCC(CO)(Cc2ccccc2F)C1,0,0.22740519,14525 -166712,COc1cc(CN2CCC(CCC(=O)NC3CC3)CC2)cc(Cl)c1OC,0,0.24618766,13135 -166717,COC(=O)c1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)nc1,0,0.21625483,15350 -166719,COc1c(C)cc(C(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1C,0,0.11063861,22632 -166721,COc1ccc(O)c(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)c1,0,0.3482531,7554 -166736,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(C(C)C)cc3)CC2)c1,0,0.21732464,15276 -166743,O=C(Cc1ccccc1)NC(=S)Nc1ccc(OC(F)F)cc1,0,0.3704752,6696 -166747,Fc1ccccc1N1CCN(C2CCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.3065219,9422 -166779,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)C2c2cccc([N+](=O)[O-])c2)cc1,0,0.1472283,20548 -166785,O=C(NC(=S)Nc1ccccc1Cl)c1cncc(Br)c1,0,0.43824634,4578 -166787,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],0,0.4178635,5175 -166789,O=C(CC1CCCCC1)NCc1ccc(Cl)cc1,0,0.25375992,12622 -166810,CCOC(=O)N1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.20195623,16455 -166819,CCc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O,0,0.34404486,7726 -166824,O=C(Nc1cc(Cl)cc(Cl)c1)C1CCCC1,0,0.3164141,8948 -166827,COc1ccc(OC)c(NC(=O)C2CC2c2ccccc2)c1,0,0.29255936,10189 -166829,COc1ccccc1/C=C/C(=O)Nc1cccnc1,0,0.5157415,2860 -166833,Cc1ccnc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c1,0,0.34202084,7824 -166836,CN(c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.17959149,18140 -166851,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c([N+](=O)[O-])c1,0,0.5112823,2948 -166862,CCN1CCN(C(C)CCc2ccccc2)CC1,0,0.18560436,17666 -166863,COc1ccccc1/C=C/CN1CCSCC1,0,0.33953997,7930 -166940,Fc1ccc(/C=N/Nc2nccnc2Cl)cc1,0,0.50388026,3074 -166971,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6035097,1620 -167001,Clc1cccc(CN2CCSCC2)c1,0,0.31443635,9049 -167009,COC(=O)CSc1nnc(CCc2ccccc2)n1C,0,0.09252486,23304 -167011,Fc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1,0,0.40821666,5456 -167017,COC(=O)c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1,0,0.1701181,18865 -167047,O=C(NCc1ccccc1)c1ccc[n+]([O-])c1,0,0.21701813,15297 -167053,CCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.3368368,8030 -167057,COc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.5313071,2617 -167062,CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.24664885,13091 -167066,Cc1ccsc1/C=N/N=C/c1sccc1C,0,0.61505365,1498 -167074,O=C(NC1CCCCCCC1)c1ccc(Br)o1,0,0.1496705,20361 -167079,Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1,0,0.3237266,8586 -167081,O=[N+]([O-])c1cccc(/C=N/N=C\c2ccccc2)c1,0,0.51194245,2935 -167091,COc1cccc(CN2CCSCC2)c1OC,0,0.26693907,11738 -167096,CC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1,0,0.253067,12662 -167101,CCC1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1,0,0.23910384,13623 -167113,CCOC(=O)C1=C(C)NC(=O)NC1/C=C\c1ccccc1,0,0.44944477,4278 -167138,CCN1CCC(Nc2ccc(Cl)cc2)CC1,0,0.28433046,10679 -167146,COc1ccc(CCNC(=O)CSCc2ccc(Br)cc2)cc1OC,0,0.0837856,23520 -167153,CCCCN(C/C=C/c1ccccc1OC)Cc1ccccc1,0,0.3888559,6076 -167163,CCCN1CCC(NC(=O)Cc2cccc(C)c2)CC1,0,0.2543045,12579 -167166,CCOC(=O)N1CCN(CCc2ccccc2)CC1,0,0.24532013,13203 -167168,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,0,0.21093538,15758 -167177,O=C(O)C1C2CCC(O2)C1C(=O)Nc1cccc(Cl)c1,0,0.30371246,9563 -167178,O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cl,0,0.4344387,4692 -167180,O=C(NCCN1CCCCC1)Nc1cccc(C(F)(F)F)c1,0,0.18824108,17476 -167188,Cc1cc(C)cc(OCCN2CCOCC2)c1,0,0.23251228,14146 -167192,C#Cc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1,0,0.23328893,14081 -167198,c1ccc(OCCCn2ccnc2)cc1,0,0.26928145,11585 -167213,Cc1csc(N/N=C/c2ccccc2F)n1,0,0.6194956,1447 -167214,c1ccc(CCCN2CCN(c3ccccc3)CC2)cc1,0,0.3247337,8537 -167215,O=C(CCSc1ccc(Cl)cc1)NC1CCCC1,0,0.257518,12338 -167219,CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,0,0.48497742,3465 -167234,Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)c1,0,0.22538665,14682 -167240,Clc1cccc(CN2CCSCC2)c1Cl,0,0.32250094,8643 -167265,Cc1cc(C)cc(OC(=O)c2cccnc2)c1,0,0.28947994,10354 -167289,COc1ccc2ccccc2c1CN1CCSCC1,0,0.42130014,5082 -167295,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCSc1ccccc1,0,0.2891444,10371 -167297,COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)cc(OC)c1,0,0.5244515,2716 -167299,CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1,0,0.22661087,14600 -167302,COc1cc(CN2CCCCCC2)cc(Br)c1O,0,0.3369713,8025 -167310,O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1ccncc1,0,0.63995194,1246 -167317,CCC1CCC(N2CCN(c3ccccc3F)CC2)CC1,0,0.23592548,13863 -167329,COc1cc(CN(C)Cc2cccc3ccccc23)cc([N+](=O)[O-])c1O,0,0.588211,1783 -167335,O=[N+]([O-])c1ccccc1/C=C/CN1CCC(O)CC1,0,0.34064522,7887 -167349,CCOc1ccc(CN2CCSCC2)cc1,0,0.28877464,10402 -167363,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(N(C)C)cc1,0,0.25750646,12340 -167364,CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.2487043,12951 -167387,CCC(C)c1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,0,0.16089848,19570 -167393,O=[N+]([O-])c1ccccc1OCCCOc1cccc2cccnc12,0,0.5233211,2734 -167395,CCOC(=O)Cc1csc(NC(=O)CN2CCN(c3ccccc3)CC2)n1,0,0.137152,21215 -167401,Fc1cccc(CN2CCC(Cc3ccccc3)CC2)c1,0,0.22885321,14404 -167413,C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12,0,0.67732626,935 -167426,O=S(=O)(c1ccccc1)N1CCN(CCc2ccccc2)CC1,0,0.23028739,14291 -167430,O=C(COc1ccccc1)N1CCCCCCC1,0,0.18584411,17644 -167433,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)c1,0,0.13643111,21260 -167439,CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccncc1,0,0.16831419,19004 -167448,CC(=O)c1ccc(N2CCN(C3CCC(C(C)(C)C)CC3)CC2)cc1,0,0.226552,14602 -167452,CC(CCc1ccccc1)N1CCN(C)CC1,0,0.20424017,16257 -167458,Cc1ccc(C(=O)NCCCc2ccccc2)c(Cl)c1,0,0.29425257,10093 -167481,Cc1oc(/N=C/c2ccccc2)c(C#N)c1C,0,0.6337593,1303 -167483,CC(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.19314079,17109 -167484,CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,0,0.2664609,11768 -167501,Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccccc1,0,0.24597363,13151 -167503,Cc1nc(-c2ccc(C(=O)Nc3cccc(F)c3)cc2)cs1,0,0.43089142,4804 -167506,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,0,0.18508828,17701 -167510,COCCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.359532,7107 -167521,Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1,0,0.33302557,8189 -167533,COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3C)c2c1,0,0.4450427,4406 -167536,COc1ccc(F)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09760506,23158 -167566,O=CNCc1nc2ccccc2n1CCc1ccccc1,1,0.58280057,1844 -167596,O=[N+]([O-])C1C(c2ccccc2)=NOC1c1ccccc1O,0,0.40214494,5635 -167598,CN(Cc1ccccc1)C(=O)c1cccnc1,0,0.20709737,16042 -167607,CSc1ccc(CN2CCCCCC2)cc1,0,0.2620458,12056 -167608,O=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1,0,0.24876015,12949 -167614,Cc1ccc(CN2CCSCC2)cc1,0,0.3005002,9759 -167626,O=[N+]([O-])c1cccc(CN2CCCCCC2)c1,0,0.28085557,10902 -167636,CN(C)Cc1ccccc1C(O)(c1ccccc1)c1ccccc1,0,0.43123445,4793 -167637,Fc1ccccc1OCCCn1ccnc1,0,0.22129308,15001 -167645,O=C(Nc1ccccc1-c1ccccc1)c1ccccc1[N+](=O)[O-],0,0.619102,1452 -167647,CCC(NC(=O)C1CCCO1)c1ccccc1,0,0.24774617,13025 -167658,COc1ccc2oc(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc2c1,0,0.3971905,5796 -167680,CN(C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.57345086,1954 -167681,COc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.2940197,10107 -167683,Nc1nc(-c2cc3c(cc2Cl)OCCO3)cs1,0,0.6272185,1379 -167702,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1C,0,0.21465528,15463 -167705,O=C(Cc1ccccc1)Nc1ccc2[nH]ncc2c1,0,0.33286506,8196 -167716,Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,0,0.2835405,10726 -167717,C=CCN1CCN(C(=O)CCc2ccccc2)CC1,0,0.22618824,14632 -167740,O=C(CN1CCN(Cc2ccccc2)CC1)NCc1ccc(Cl)cc1,0,0.27133253,11467 -167744,O=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1,0,0.43619794,4638 -167753,CCOC(=O)Cc1csc(NC(=O)CN2CCCCC2)n1,0,0.13974187,21042 -167775,COc1ccc(CC(C)Nc2ccccc2F)cc1,0,0.31911352,8813 -167777,CCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1,0,0.52026904,2777 -167783,COc1cc2c(cc1NC(=O)CCC(=O)O)oc1ccccc12,0,0.17747554,18297 -167784,CCc1nnc(NC(=O)CN2CCCC(C)C2)s1,0,0.14505363,20693 -167786,O=C(O)C1CCCCC1C(=O)NC1C2CC3CC(C2)CC1C3,0,0.34392673,7734 -167792,O=C(COc1ccccc1Cl)N1CCCCCCC1,0,0.18429276,17777 -167831,CC12CC3CC(C)(C1)CC(C(=O)NCc1ccncc1)(C3)C2,0,0.1667595,19129 -167836,O=C(CC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,0,0.20507422,16191 -167838,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1,0,0.23993236,13566 -167840,COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1,0,0.122190475,22101 -167842,COc1ccc(CCC(=O)Nc2nccs2)cc1,0,0.27706522,11110 -167870,Cc1ccc(S(=O)(=O)Oc2ccc3ccc(O)cc3c2)cc1,0,0.5850498,1814 -167873,Cc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1,0,0.6239779,1403 -167881,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3C)n2)c1C,0,0.56688565,2044 -167884,OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,0,0.29547524,10025 -167888,COc1cc(C(=O)NCCCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,0,0.6003366,1653 -167890,O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.38270175,6276 -167892,COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2C(=O)O)cc1,0,0.1524593,20181 -167895,O=[N+]([O-])c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])s1,0,0.93221277,37 -167902,Cc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1Cl,0,0.45430154,4141 -167913,Cc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1,0,0.32196754,8676 -167930,O=Cc1cccc2ccc3cccc(C(=O)O)c3c12,0,0.3879865,6102 -167935,CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1,1,0.88663024,83 -167951,COc1ccc(N2CCN(c3ccc(NC(=O)NN)cc3)CC2)cc1,0,0.37782204,6436 -167970,CCOc1cc(C(=O)NCCCNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc(OCC)c1OCC,0,0.5639418,2096 -167974,Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1,0,0.15077479,20303 -167991,COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1OC,0,0.3076778,9369 -167994,O=c1[nH]cnc2ncc(-c3ccc(O)cc3)nc12,0,0.529372,2640 -167997,COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1OCC(N)=O,0,0.4091514,5429 -168010,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.11324752,22530 -168014,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.41702184,5208 -168024,COc1ccc(C(=O)Nc2c(N)nc[nH]c2=O)cc1,0,0.37035725,6702 -168030,COc1ccc(NC(=O)C(NC(=O)c2ccc(C)cc2)c2ccccc2)cc1,0,0.38947937,6064 -168032,CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2013099,16505 -168036,O=[N+]([O-])c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.2460982,13142 -168053,CCc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1,0,0.17670754,18367 -168082,C=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC,0,0.090638794,23357 -168112,O=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1ccccc1,0,0.26888078,11622 -168113,CC(NC=O)c1nc2ccccc2n1CCc1ccccc1,0,0.55828625,2186 -168119,COc1ccc(OC)c(C(=O)N/N=C/c2ccccn2)c1,0,0.6030103,1625 -168129,Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1C(N)=O,0,0.17568891,18462 -168143,CC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.22514014,14691 -168157,CC(C)c1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.52013296,2780 -168178,O=C(COc1ccc(Cl)cc1)N1CCCCCCC1,0,0.19875985,16717 -168191,COC(=O)c1ccc(OCc2nn[nH]n2)cc1,0,0.16789934,19038 -168198,COc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC,0,0.3215275,8696 -168215,O=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2o1,0,0.4964135,3230 -168217,CCC(C)Sc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.2972639,9935 -168222,Cc1ccc2cccc(OCCCOc3ccccc3CO)c2n1,0,0.52234393,2746 -168223,Cn1cc(C(=O)C(=O)NCCc2ccccc2)c2ccccc21,0,0.33976924,7919 -168238,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1,0,0.1843898,17768 -168243,CN(C)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1,0,0.35133353,7436 -168267,NC(=O)C1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.23286532,14113 -168287,Cc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1,0,0.23811422,13706 -168297,CN(CCc1ccccc1)C1CCCN(S(=O)(=O)N(C)C)C1,0,0.20323011,16335 -168299,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.29158184,10234 -168316,COc1ccc(Cc2nc3ccc(C(=O)NCC(C)(C)OC)cc3o2)cc1,0,0.3844239,6213 -168320,COc1ccc(Cc2nc3ccc(C(=O)NC(C)C)cc3o2)cc1,0,0.43866047,4565 -168336,COc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1,0,0.46211123,3967 -168342,CC(=O)Nc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,0,0.22607045,14639 -168348,CCc1nc(SCc2ccccc2C#N)n[nH]1,0,0.36735094,6814 -168361,Cc1ccc2cccc(OCc3ccc(F)cc3)c2n1,0,0.57470584,1934 -168374,COc1cc2c(cc1OC)CN(C1CCCN(Cc3cccc(C(C)=O)c3)C1)CC2,0,0.3337298,8156 -168404,Cc1cc(OCCn2ccnc2)cc(C)c1Cl,0,0.28688475,10514 -168412,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1C,0,0.25629327,12435 -168425,O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12,0,0.30097947,9730 -168433,Cc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.42365453,4995 -168434,O=c1c(CN2CCN(Cc3ccccc3F)C(CCO)C2)coc2ccccc12,0,0.43179885,4775 -168439,O=[N+]([O-])c1ccc(NCCOc2ccccc2Cl)nc1,0,0.35266232,7375 -168453,CCOC(=O)C1(CCOC)CCN(C/C=C/c2ccccc2OC)CC1,0,0.31371617,9085 -168457,CC(=O)Nc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1,0,0.2994883,9819 -168461,Brc1ccc(CNc2ccc3ncccc3c2)cc1,0,0.43542922,4671 -168476,CCc1nnc(NC(=O)CN2CCN(Cc3ccccc3C)CC2)s1,0,0.16172361,19512 -168479,COc1ccc(C(=O)NCCCOC(C)C)cc1OC1CCN(C(C)=O)CC1,0,0.16028006,19615 -168516,Cc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.17638196,18397 -168527,O=C(CCc1ccccc1)NCc1ccncc1,0,0.23455516,13970 -168553,COc1cccc(N2CCN(CC(=O)NC(C)c3ccccc3)CC2)c1,0,0.24154888,13466 -168556,CC(C)(CO)CNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.35693654,7202 -168569,COc1cccc(CN2CCN(CC#Cc3ccccc3)CC2CCO)c1,0,0.18185599,17970 -168574,C=CCOc1cccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c1,0,0.4407947,4510 -168580,CCOC(=O)CCNC(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1,0,0.16906266,18949 -168590,COc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)cc1OC,0,0.35759604,7178 -168594,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1,0,0.21601716,15366 -168602,CC(C)=CC1C(C(=O)NCCOc2ccccc2)C1(C)C,0,0.25742006,12353 -168604,CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.08772896,23427 -168605,COc1cccc(N2CCN(c3nc(C)cc(=O)[nH]3)CC2)c1,0,0.37540457,6518 -168639,O=C(NCCSc1ccccc1)c1ccccc1F,0,0.22392984,14793 -168652,CNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,0,0.10606026,22835 -168657,COc1cccc2cc(C(=O)N3CCCCCCC3)c(=O)oc12,0,0.27638096,11150 -168667,COc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1,0,0.32009602,8767 -168670,COC(=O)Cc1cc(=O)n2c(nc3ccccc32)[nH]1,0,0.29584396,10006 -168687,CC(C)C(C)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc2ccccc2n1,0,0.14075764,20991 -168697,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2Cl)CC1,0,0.29639143,9984 -168700,O=[N+]([O-])c1cc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)ccc1Cl,0,0.21691197,15302 -168706,Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1,0,0.06559407,23842 -168713,Cc1csc(NC(C)c2nc3cc(Cl)c(Cl)cc3n2CCCO)n1,0,0.57451427,1939 -168720,OCCCn1c(CCNc2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21,0,0.46225896,3965 -168728,O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)ccc1Cl,0,0.11228051,22571 -168743,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1,0,0.25394526,12608 -168749,COc1ccc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1,0,0.49900207,3181 -168751,CCOC(=O)N1CCN(C(=O)C(C)NC(=O)c2ccco2)CC1,0,0.13116494,21588 -168752,COc1ccc(-c2csc(NCCc3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1,0,0.51554775,2863 -168757,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccccc2Cl)C1,0,0.4106079,5385 -168759,O=C(Nc1ccccn1)c1ccc2ccccc2c1O,0,0.5195123,2797 -168761,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1Cl,0,0.517693,2823 -168762,CCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,0,0.34678262,7612 -168783,CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(C)c(C)c2)C1,0,0.20160238,16482 -168795,CCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Br)cc2)C1,0,0.24486539,13244 -168797,CCOC(=O)N1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1,0,0.17769979,18284 -168809,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2)CC1,0,0.22901526,14386 -168814,OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.538726,2497 -168817,Nc1c(Cl)cc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)cc1Cl,0,0.6063977,1589 -168818,CC(Nc1nc(-c2ccc(Cl)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO,0,0.54235876,2443 -168824,O=C(Nc1cccnc1)c1ccc2ccccc2c1O,0,0.383269,6249 -168844,CC(C)(C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.34927282,7523 -168869,CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C,0,0.18489331,17717 -168886,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.14568076,20647 -168891,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.26641646,11770 -168894,COc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC,0,0.044723347,23955 -168896,O=C(c1ccccc1[N+](=O)[O-])N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.5031546,3089 -168913,CC(C)N1CC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O,0,0.20677702,16070 -168915,O=C(Cc1ccccc1)N/N=C/c1cc(Br)cs1,0,0.4034423,5591 -168923,CC(C)N1CC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1=O,0,0.2514014,12772 -168924,O=C(N/N=C/c1cccnc1)c1cccc(F)c1,0,0.35927,7118 -168938,Cc1ccc(C(=O)Nn2cnnc2)c(Cl)c1,0,0.25251526,12701 -168951,CCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=O,0,0.34823847,7555 -168966,C=CCn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.49756703,3205 -168983,O=C(Nn1cnnc1)c1cc(Cl)ccc1Cl,0,0.30266938,9630 -169000,O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1,0,0.6135385,1518 -169008,O=C(O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.14499784,20695 -169044,Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1Br,0,0.6738497,967 -169059,CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)c(Br)c1,0,0.28033254,10937 -169074,CCN(C(=O)N1CCOCC1)c1ccccc1,0,0.14108975,20968 -169083,COc1ccccc1C(=O)NCCSCc1c(F)cccc1Cl,0,0.24023736,13543 -169093,CCOCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.21095838,15756 -169099,Fc1ccc(CNC(=S)Nc2ccccc2F)cc1,0,0.3112493,9193 -169100,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(O)(c1ccccc1)c1ccccc1,1,0.8824895,89 -169110,COc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc(OC)c1OC,0,0.7378122,550 -169111,COc1ccccc1CC(=O)NCCCc1ccccc1,0,0.24656515,13103 -169125,Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1,0,0.49772143,3202 -169139,O=C(O)c1ccccc1C(=O)Nc1c(-c2ccccc2)nc2ccccn12,0,0.2542271,12584 -169149,O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1,0,0.7571043,449 -169151,O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.13567264,21312 -169163,COc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1,1,0.828541,206 -169173,COc1ccc(NC(=S)NCc2ccccc2)c(OC)c1,0,0.2793948,10990 -169176,O=C(CCl)NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O,0,0.7582227,441 -169177,COc1cccc(CNC(=S)Nc2cccc(Cl)c2C)c1,0,0.4057247,5526 -169185,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc(F)c1,0,0.27478004,11258 -169196,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,0,0.29313317,10154 -169209,CCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.2581884,12287 -169211,Cc1ccc(C)c(/C=C2\N=C(c3ccccc3F)OC2=O)c1,0,0.74494463,514 -169212,Cc1cccc2c1NC(=O)C2=Nc1ccc(Cl)cc1,0,0.6623512,1057 -169214,COc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1,0,0.3700973,6711 -169255,c1ccc(Cc2c[nH]c3ccccc23)cc1,0,0.38701352,6133 -169257,Cc1ccc(C(=O)NCCCN2CCOCC2)c(C)c1,0,0.19868062,16724 -169273,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.27147105,11453 -169274,COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.32090092,8729 -169277,COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Br,0,0.18591207,17639 -169283,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1Cl,0,0.23989588,13568 -169291,O=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1,0,0.48168927,3543 -169303,CCCn1c(=O)c(C(=O)NCCc2ccc(OC)c(OC)c2)c(O)c2ccccc21,0,0.33581892,8065 -169305,CCCn1c(=O)c(C(=O)NCc2ccccc2OC)c(O)c2ccccc21,0,0.24217688,13419 -169309,O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1,0,0.25756645,12331 -169313,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccccc1,0,0.14487115,20706 -169338,CC(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1,0,0.24477586,13250 -169345,O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl,0,0.26693985,11737 -169351,COCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3673686,6813 -169353,Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.40227073,5631 -169358,O=C(NCCN1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3649175,6916 -169366,COc1ccc(N2CCN(C(=S)Nc3cccc(OC)c3)CC2)cc1,0,0.33092654,8269 -169376,CCN(Cc1ccccc1)C(=O)c1ccc(C(=O)N(CC)Cc2ccccc2)cc1,0,0.27173367,11440 -169403,O=C(O)CN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O,0,0.10300606,22950 -169412,CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ccccc21,0,0.277656,11072 -169415,O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1,0,0.61228186,1530 -169417,CCOc1ccc(OCC)c(S(=O)(=O)n2ccnc2C)c1,0,0.26945972,11578 -169419,O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.27234825,11407 -169422,CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1,0,0.31023806,9237 -169423,O=C(Nn1cnnc1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.33565268,8072 -169424,Cc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.28424776,10682 -169469,COc1ccc(CC(=O)Oc2ccc(C)cc2C)cc1,0,0.29746756,9924 -169479,Oc1cccc(C=Nc2cccc3ccccc23)c1O,1,0.8022778,282 -169485,CCOc1ccc(-c2cnc3n2CCCCC3)cc1,0,0.24150665,13470 -169492,CCOC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.21282785,15620 -169494,CCOc1ccc(C2(C)NC(=O)N(CCN(C)C)C2=O)cc1,0,0.30419546,9543 -169504,CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1,0,0.34545562,7662 -169523,CCC(=O)N1CCN(c2nc(CC)nc3sc4c(c23)CCCC4)CC1,0,0.35337508,7353 -169537,CC(=O)Nc1ccc(N=Cc2c(O)ccc3ccccc23)cc1,0,0.5949172,1697 -169561,COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1,0,0.5179136,2818 -169562,Cn1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21,0,0.8294705,204 -169564,CCOc1cc(C(=O)NC(C)CCc2ccccc2)cc(OCC)c1OCC,0,0.31426433,9058 -169568,O=c1c2ccccc2nc(-c2ccccc2F)n1-c1ccccc1,0,0.48266634,3520 -169578,Cc1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.3026954,9628 -169596,O=C(c1ccccc1F)N1CCN(c2ccccn2)CC1,0,0.23373768,14038 -169606,CN(C)c1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.35151055,7425 -169607,Cc1cc(Br)ccc1NC(=O)c1ccco1,0,0.18515909,17697 -169610,CCC(C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)c1ccccc1,0,0.4345468,4687 -169644,Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1Cl,0,0.4142459,5277 -169645,O=C(CCC1CCCCC1)Nc1nncs1,0,0.24838772,12979 -169648,CC(=O)c1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,0,0.320716,8737 -169704,CC(=O)c1c(Cl)nc2ccc(Br)cc2c1-c1ccccc1,0,0.7192479,659 -169709,COc1ccc(OCC(O)CN(C)C(=O)C(C)Oc2ccccc2)cc1,0,0.143193,20830 -169739,CCN(CC)CCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.28788203,10453 -169761,O=C(Nc1cccc(C(=O)Nc2cccc(Br)c2)c1)c1ccccc1,0,0.30346614,9580 -169767,COc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.26487952,11883 -169770,Cc1cc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)ccc1Cl,0,0.09522193,23235 -169775,O=C(O)c1cc2cc(Oc3ccccc3)ccc2[nH]1,0,0.37365168,6573 -169784,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC(C(F)(F)F)C1,0,0.20683616,16065 -169794,CCOc1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.6331127,1311 -169802,O=C(NCCc1c[nH]c2ccccc12)c1ccccc1,0,0.35683298,7206 -169816,CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,0,0.21816418,15219 -169817,CC1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,0,0.1722541,18706 -169829,COc1ccccc1C(=O)Nc1cccc2nc(C)ccc12,0,0.59241873,1733 -169837,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)cc1,0,0.4273283,4891 -169846,COc1cc(C(=O)NCCOc2ccc(C)c(C)c2)cc(OC)c1OC,0,0.67379385,968 -169859,C=CCc1c(Cl)nc(C)nc1NCc1ccccc1,0,0.45173833,4212 -169886,COc1ccc(NC(=O)CCCc2ccc(OC)c(C)c2)cc1,0,0.32543632,8515 -169900,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,0,0.41696084,5209 -169940,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)cc1,0,0.44775903,4330 -169950,CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1C,0,0.16658615,19140 -169953,O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1,0,0.26667926,11753 -169955,CCN(CC)CCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.28084219,10903 -169976,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.44684786,4352 -169985,Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1,0,0.15335733,20113 -169999,CC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1,0,0.090048924,23366 -170007,O=C(Cc1ccc(Br)cc1)N1CCCC1,0,0.21606903,15360 -170032,COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1OC,0,0.26468787,11894 -170044,O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccccc1,0,0.2080609,15964 -170086,NC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1,0,0.308105,9350 -170089,CC(C)Oc1ccc(C(=O)Nc2ncn[nH]2)cc1,0,0.23743118,13751 -170097,O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1,0,0.3642817,6935 -170103,CC(CCc1ccccc1)NC(=O)CCC(=O)N1CCC(C(N)=O)CC1,0,0.12733951,21820 -170105,CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O,0,0.8093348,258 -170112,CC(=O)Nc1nnc(/C=C/c2cccc([N+](=O)[O-])c2)s1,0,0.50980043,2974 -170113,C=CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C(C)=O)C1=O,0,0.55771375,2198 -170117,CC(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.33474964,8118 -170119,Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c(C)c1,0,0.4146627,5270 -170128,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1,0,0.35853642,7141 -170153,COc1cc(OC)cc(C(=O)Nc2ccc(N(C)C)c3ccccc23)c1,0,0.6772519,936 -170158,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1,0,0.5930208,1719 -170161,O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCO2,1,0.77565,372 -170164,O=[N+]([O-])c1ccccc1/C=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.44506112,4404 -170165,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc2c(cc1Cl)OCO2,0,0.308886,9312 -170182,COc1cc(CNCc2cccc3ccccc23)cc(OC)c1,0,0.6484868,1170 -170200,COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC,0,0.24929725,12909 -170203,COc1ccc(NC(=O)CC(C)CC(=O)NCc2ccc(F)cc2)c(OC)c1,0,0.1861747,17629 -170231,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)C(O)(c1ccccc1)c1ccccc1,0,0.7283061,601 -170234,CC(=Nc1ccc(F)cc1)c1c(O)n(C)c(=O)[nH]c1=O,0,0.34812304,7560 -170237,Cc1ccc(Cl)cc1N/C=C1\CCCC1=O,0,0.5473021,2349 -170248,Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.1877263,17518 -170262,Cc1cc(C)nc(OC(C(=O)O)C(OCC(C)C)(c2ccccc2)c2ccccc2)n1,0,0.46848577,3819 -170272,Cc1ccc(NC(=S)NCC(O)c2ccccc2)c(C)c1,0,0.2366595,13812 -170282,Cc1[nH][nH]c(=O)c1C(c1ccc(Cl)cc1)c1c(C)[nH][nH]c1=O,0,0.53200346,2605 -170297,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1,0,0.48322737,3507 -170315,COc1ccc(CCNC(=O)CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC,0,0.19482695,16974 -170328,NC(=S)N/N=C/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,1,0.6308351,1343 -170363,CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)NC1=S,0,0.479004,3593 -170383,CC(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)c1ccccc1,0,0.2564476,12423 -170384,O=C1CCC([N+](=O)[O-])C(c2ccccc2Br)N1,0,0.23004557,14313 -170394,CCc1sc(NC(=O)CN2CCC(C(N)=O)CC2)nc1-c1ccccc1,0,0.1497642,20357 -170397,NS(=O)(=O)c1ccc(CCNS(=O)(=O)Cc2ccc(Cl)cc2)cc1,0,0.30038002,9770 -170402,Cc1ccc(OCC(=O)Nc2cc(NC(=O)COc3ccc(C)c(C)c3)cc(C(=O)O)c2)cc1C,0,0.15141243,20258 -170414,CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)O)nc2s1,1,0.16477121,19277 -170421,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.14138162,20944 -170430,C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.35237652,7387 -170446,O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O,1,0.76408273,416 -170457,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C(=O)O)ccc1OC(=O)c1ccc(C)cc1,0,0.40977505,5412 -170472,CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,0,0.4433115,4453 -170497,CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.37516645,6530 -170501,COCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3729993,6605 -170521,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.27122536,11472 -170550,CCOc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.30929112,9287 -170553,Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.2245723,14733 -170557,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1,0,0.6261303,1388 -170586,O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccccc21,0,0.40036988,5691 -170589,O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.3747789,6543 -170596,Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.487048,3415 -170613,CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.80163616,283 -170620,COc1ccc(Cc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1,0,0.28701115,10505 -170649,CC(=O)c1c(C)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1,0,0.6725403,983 -170673,Clc1ccccc1C1Nc2cccc3cccc(c23)N1,0,0.68717545,857 -170684,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Br,0,0.7683405,402 -170712,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1,0,0.3107765,9223 -170715,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1OC,0,0.13165712,21558 -170726,CC1(C)CC(=O)C=C(NCCc2ccccc2)C1,0,0.25911748,12230 -170728,COc1ccc(N2C(=O)CC(N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1,0,0.24941285,12901 -170732,Cc1ccccc1C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.31772396,8879 -170733,S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1,0,0.3614557,7034 -170736,COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1,0,0.3252677,8521 -170771,O=C(O)c1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1C(=O)O,0,0.14505762,20692 -170774,O=C(Nc1cc(Cl)ccc1Cl)c1ccco1,0,0.28770983,10461 -170775,Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1C,0,0.7691032,395 -170786,Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1,0,0.18384625,17817 -170803,CC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,0,0.3047794,9518 -170827,CCc1ccccc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.19813554,16759 -170837,Cc1cc2ccccc2cc1CN1CCCCC1,0,0.35370854,7339 -170838,CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O,0,0.459586,4026 -170844,Cc1cc(-c2ccccc2)nc2cc(C(=O)OC(C)C)nn12,0,0.41980663,5126 -170848,Nc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.35627225,7232 -170869,COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.32728273,8426 -170880,CC1CCCC(C)N1C(=O)CSc1nccc(=O)[nH]1,0,0.14220732,20887 -170886,COc1nc(-c2ccccc2)c2cc(C)ccc2n1,0,0.6249829,1399 -170897,COc1cccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1,0,0.06917494,23796 -170899,COc1ccc2oc(=O)c(C(=O)NCc3ccccc3)cc2c1,0,0.34461582,7700 -170901,Cn1cnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C,0,0.19144963,17245 -170902,COc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O,0,0.14446716,20728 -170917,CCCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC,0,0.21561244,15397 -170919,CC(=O)n1c2ccccc2c2nc3ccccc3nc21,0,0.7467281,504 -170925,CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1,0,0.26374862,11946 -170937,Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1,0,0.40839174,5452 -170941,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,0,0.78340656,344 -170954,COc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O,0,0.2954063,10030 -170969,CCOC(=O)CNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.27351123,11323 -170975,COc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.65290296,1134 -170987,COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1,0,0.7219634,633 -171005,COc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.22347677,14826 -171013,N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NC1CC1,0,0.3472467,7592 -171025,Cc1ccc(NC(=O)c2cnccn2)c(C)c1,0,0.2511068,12789 -171031,Cc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1,0,0.5698721,2000 -171066,O=C(Nc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1,0,0.30503833,9505 -171086,CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1,0,0.37051484,6691 -171092,Cc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,0,0.39952073,5719 -171101,Cc1cc(=O)oc2cc(OCC(=O)c3ccccc3)ccc12,0,0.39540645,5857 -171103,CCOc1ccc(OCC)c(S(=O)(=O)n2cnc(C)c2)c1,0,0.2992518,9832 -171110,COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1cc(OC)cc(OC)c1,0,0.23020193,14300 -171127,CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2,0,0.40518913,5542 -171137,CC(C)c1ccc(OCC(=O)Nc2ccncc2)cc1,0,0.22543532,14676 -171140,COc1cc2c(cc1OC)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2,0,0.54544127,2387 -171159,COc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.22006951,15087 -171161,Cn1c(=O)n(C)c2cc(NC(=O)COc3ccccc3)ccc21,0,0.15769398,19808 -171171,CC(C)CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,0,0.45241654,4194 -171194,COc1cc2ccccc2cc1C(=O)Nc1ccccc1C,0,0.46340883,3938 -171207,CCOc1c(C)cc(S(=O)(=O)NCc2cccnc2)c(C)c1C,0,0.31005913,9244 -171238,COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.49419695,3268 -171249,Cc1ccc(C)c(OCCNc2ncccc2[N+](=O)[O-])c1,0,0.47830588,3610 -171262,CCN1CCN(CCC(=O)Nc2cc(OC)cc(OC)c2)CC1,0,0.19026357,17335 -171273,Nc1nc2ccccc2n1CCOc1ccc(Br)cc1,0,0.5180332,2817 -171277,COc1ccc(S(=O)(=O)Nc2ccc(C)cn2)cc1,0,0.41922218,5147 -171286,CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCCN1CCOCC1,0,0.5120295,2930 -171357,CCCn1nnnc1NCc1cccc(OC)c1,0,0.09047982,23361 -171361,CCCn1nnnc1NCc1cccc(OC)c1OC,0,0.11539865,22440 -171371,O=C(Nc1ccc2c(c1)OCO2)C1CC(c2cccc(Br)c2)=NO1,0,0.4018361,5647 -171387,CCOc1ccc(C(C(=O)NC2CCCCC2)N(CCOC)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.2829078,10775 -171389,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1,0,0.26905954,11605 -171391,COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,0,0.40864256,5442 -171395,O=C(O)Cn1cc(CN2CCOCC2)c2ccccc21,0,0.18664558,17591 -171432,COc1cc2c(cc1OC)C(c1ccccc1C(F)(F)F)CC(=O)N2,0,0.6647767,1038 -171448,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1,0,0.46574295,3876 -171449,COc1ccccc1C(=O)NNC(=O)c1ccc2ccccc2c1,0,0.4237962,4987 -171460,O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.45203987,4200 -171463,COc1ccc(OC)c(Nc2ncnc3ccc(Br)cc23)c1,0,0.72509885,618 -171480,COc1ccc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)c(OC)c1,0,0.22738157,14532 -171482,COc1cc(OC)cc(C(=O)Nc2cccc3ccccc23)c1,0,0.6345816,1295 -171498,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.4134788,5299 -171506,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1O,0,0.14921279,20389 -171511,COc1ccc(OC)c(NC(=O)c2ccc(-c3csc(C)n3)cc2)c1,0,0.62994593,1350 -171518,O=C(CN1CCOCC1)Nc1nc2ccc(Cl)cc2s1,0,0.2560843,12449 -171532,CCOC(=O)CSc1nnc2c3ccccc3n(C)c2n1,0,0.27563345,11208 -171564,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.35836473,7149 -171565,CCc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1OC,0,0.14758073,20526 -171569,O=C(O)c1cccc(OCCN2CCCC2=O)c1,0,0.101674125,23013 -171575,COc1cccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.26587856,11805 -171582,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1,0,0.13937186,21071 -171588,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C,0,0.47019252,3775 -171591,CCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,0,0.35087717,7450 -171594,COc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.21741147,15270 -171602,COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(OC)c1,0,0.6018534,1639 -171615,COc1ccc(OCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.14726251,20546 -171627,COc1ccccc1CCc1nnc(N)s1,0,0.23216161,14172 -171633,COc1cc2c(cc1OC)C(c1ccc(O)cc1)NCC2,0,0.5128642,2914 -171646,O=C(CCc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.22994243,14322 -171651,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.12362871,22008 -171652,CCC(C)NC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)NC(C)C,0,0.25293687,12672 -171654,Cc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,0,0.034973,23975 -171678,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1,0,0.16582887,19197 -171679,CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1,0,0.31588468,8977 -171695,CC(=O)c1cccc(Nc2nc(-c3cccnc3)cs2)c1,0,0.277087,11107 -171701,COc1ccc(NC(=O)C(Cc2cc(C)cc(C)c2)C(C)C(=O)O)cc1,0,0.23333868,14079 -171705,Cn1c(Nc2ccccc2)nc2ccccc21,0,0.4409405,4502 -171711,COc1ccc(OC)c(S(=O)(=O)NCCCn2ccnc2)c1,0,0.22175142,14969 -171725,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.1307809,21617 -171740,CCOc1c(C)cc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.34568012,7649 -171745,Cc1cc(Nc2ccc(Cl)cc2Cl)n2ncnc2n1,0,0.38156226,6317 -171748,CCOc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1Cl,0,0.3265656,8458 -171762,CCC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,0,0.24281113,13383 -171789,CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.2729523,11364 -171791,O=C(Nc1cccc2ncccc12)c1ccccc1Cl,0,0.5415765,2451 -171793,COc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC,0,0.24394538,13303 -171803,CCCCn1c(=O)c(C(=O)Nc2ccc(C)cn2)c(O)c2ccccc21,0,0.45451835,4137 -171830,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.44623494,4368 -171845,CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21,0,0.2772527,11100 -171864,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc1,0,0.24508847,13229 -171877,CCNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.15681511,19869 -171897,Cc1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1,0,0.30999443,9250 -171910,O=c1c2ccccc2ncn1-c1ccccc1[N+](=O)[O-],0,0.61059105,1550 -171921,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.21150713,15710 -171954,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1,0,0.484049,3493 -171963,COc1cc(N)ccc1NC(=O)c1cc2ccccc2o1,0,0.6270516,1381 -171979,COc1cc(OC)c(C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.37056017,6687 -171987,CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17189768,18739 -171992,COc1ccc(CNC(=O)Cc2cccs2)cc1,0,0.38989788,6050 -171994,COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1OC,0,0.43386284,4709 -172009,O=C(Nc1cccc(Cl)c1)N1CCCCCC1,0,0.2544577,12571 -172038,Cc1ccc(-c2nnc(NC3CCCC3)s2)cc1,0,0.33539736,8081 -172043,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1,0,0.25731158,12359 -172061,O=C(c1ccc(Br)cc1)N1CCCc2ccccc21,0,0.34893858,7537 -172076,COCCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21,0,0.27425185,11283 -172083,COC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.2515773,12761 -172084,COc1ccc(-n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])c1,0,0.39083856,6016 -172088,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)cc1,0,0.34128985,7859 -172110,CCOc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.5239091,2725 -172113,Cc1cccc(C(=O)NNC(=O)c2ccc(O)cc2)c1,0,0.3492837,7521 -172140,COc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1OC,0,0.40867305,5441 -172158,Cc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1C,0,0.18598579,17636 -172171,CCS(=O)(=O)N1CCC(NC(=O)C(Cc2cc(OC)ccc2OC)NC(C)=O)CC1,0,0.08623659,23469 -172174,COc1cc2nc(CC(C)C)n(NC(=O)c3ccccc3Br)c(=O)c2cc1OC,0,0.35683173,7207 -172187,COc1ccc(OCc2nn[nH]n2)cc1,0,0.1599569,19652 -172208,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)Cc1ccc(Cl)c(Cl)c1,0,0.11144825,22600 -172215,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccccc4C)ccc32)cc1,0,0.44174254,4484 -172221,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1,0,0.15038589,20327 -172245,Cc1cccc(-c2nc(-c3ccncc3)no2)c1,0,0.15881586,19736 -172255,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.09143699,23333 -172257,CCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,0,0.3307985,8274 -172264,CN(c1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1)S(C)(=O)=O,0,0.32678977,8445 -172272,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1,0,0.38410088,6226 -172279,CCOc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.17576373,18459 -172301,COc1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1,0,0.18734525,17542 -172302,COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1OC,0,0.46756437,3839 -172305,CCCOc1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1,0,0.5853632,1809 -172308,CCOc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1,0,0.29388353,10113 -172312,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1C,0,0.5930007,1720 -172315,Cc1ccc(C(=O)CC(C(=O)O)n2cncn2)cc1,0,0.20377432,16295 -172319,CC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O,0,0.23122655,14234 -172325,COc1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1,0,0.6530611,1132 -172346,O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1,0,0.30162057,9695 -172381,COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC,0,0.1727623,18661 -172382,CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0,0.096896335,23182 -172399,COc1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.5573416,2209 -172422,O=C1CSC(=S)N1c1ccc(O)cc1,0,0.28498197,10634 -172448,CCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1,0,0.1107201,22630 -172464,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(F)c1,0,0.14009069,21022 -172475,COc1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1,0,0.7862329,336 -172481,Cc1cc(NCCCOC(C)C)n2c(nc3ccccc32)c1C#N,0,0.55721563,2211 -172492,CCOc1c(Br)cc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1OC,0,0.8102658,254 -172494,CC(=O)Nc1ccc(CCc2nc3ccccc3[nH]2)cc1,0,0.36841282,6777 -172520,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c(C)c1,0,0.39782387,5778 -172536,O=C(O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.11908559,22244 -172587,O=C(NC1CC1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1,0,0.21712372,15290 -172607,O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1,0,0.17259139,18675 -172609,NC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1,0,0.10179402,23004 -172629,O=C(Nc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1,0,0.20536375,16169 -172644,COC(C[C@H]1O[C@H]1C(=O)[C@H](C)OCc1ccccc1)OC,0,0.48424137,3486 -172652,CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1,0,0.48974156,3364 -172680,O=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1,0,0.54042405,2476 -172685,C=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,0,0.3670107,6829 -172688,O=C(Nc1cc(Br)ccc1O)C1CC(c2c(F)cccc2Cl)=NO1,0,0.2997226,9803 -172713,NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.39174086,5981 -172724,CC(=O)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)=O)ccc1-2,0,0.50302935,3093 -172728,Cc1c(Cl)ccc(S(=O)(=O)NCCN2CCOCC2)c1Cl,0,0.28001684,10956 -172730,NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1044256,22901 -172733,Cc1ccccc1NC(=O)C1CCC(=O)N1,0,0.11518758,22447 -172768,O=C(c1cccc(F)c1)N1CCCc2ccccc21,0,0.2651688,11859 -172786,CCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O,0,0.27535585,11223 -172817,CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C,0,0.47963172,3581 -172829,Cc1ccc(C)c(NC(=O)CCN2CCN(C)CC2)c1,0,0.275193,11239 -172831,CC(=O)Nc1ccc(N2Cc3ccccc3C2)cc1,0,0.37535933,6521 -172832,COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.32567427,8502 -172844,CCOC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1,0,0.1572644,19833 -172857,COc1ccc(CNc2nc(C)cc(C)c2C#N)cc1,0,0.60383,1615 -172859,Cc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.12981677,21683 -172863,CCOC(=O)c1cnc2ccc(OC)cc2c1NCCN1CCOCC1,0,0.24781707,13019 -172871,CS(=O)(=O)N(CC(=O)N1CCCCC1)Cc1ccccc1,0,0.13855812,21130 -172884,COc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.4737045,3699 -172901,COc1ccccc1NC(=O)CN1CCOCC1,0,0.14871652,20430 -172916,CCOC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)c(C#N)c1C,0,0.4590715,4039 -172926,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C,0,0.43884397,4562 -172927,COc1ccc(CCNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC,0,0.22909093,14380 -172937,COc1ccc(-n2ncc3c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc32)cc1,0,0.2897893,10336 -172948,Cc1cc(C)c(C(=O)CSc2nc(C)cc(=O)[nH]2)c(C)c1,0,0.2266704,14593 -172952,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccccc2)C1,0,0.3031507,9600 -172955,Cn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21,0,0.33896834,7948 -172956,C=CCn1c(=O)c(C(=O)Nc2ccc(C)cn2)c(O)c2ccccc21,0,0.6226024,1419 -172968,O=C(O)COc1ccccc1/C=N/NC(=O)Cc1ccccc1,0,0.23391946,14023 -172971,CCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1,0,0.180161,18098 -172979,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1,0,0.4234023,5004 -172987,CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.15819292,19779 -172991,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1,0,0.24405299,13296 -173001,COCc1cc(C)nc2sc(C(=O)Nc3ccccc3C)c(N)c12,0,0.78640854,335 -173008,Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1,0,0.57078344,1990 -173009,COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)on2)cc1,0,0.4487518,4295 -173026,CCCn1c(N2CCN(C(=O)/C=C/C(=O)O)CC2)nc2ccccc21,0,0.28339,10739 -173033,COCCCn1c(=O)c2sccc2n(Cc2cccc(C)c2)c1=O,0,0.22895677,14392 -173036,CCOCCCNC(=O)C1c2ccccc2Oc2ccccc21,0,0.22503485,14696 -173045,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)F)cc2)nc(C)n1,0,0.31096947,9206 -173052,CN(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.11032451,22638 -173059,COc1cccc(OCCn2cc(C(C)=O)c3ccccc32)c1,0,0.3805174,6344 -173063,C/C(=N\NC(=O)C(O)c1ccccc1)c1ccc(Cl)cc1,0,0.36549732,6892 -173079,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccco1,0,0.19357985,17066 -173095,C=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1,0,0.35911116,7122 -173105,CCOC(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.18650357,17598 -173111,Cn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21,0,0.32424292,8555 -173116,COCCCn1c(=O)c2ccccc2n(Cc2ccc(C)cc2)c1=O,0,0.3723177,6632 -173125,Cc1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c(C)c1,0,0.1320715,21534 -173130,C=CCc1cccc2cc(C(=O)N3CCOCC3)c(=O)oc12,0,0.25399655,12601 -173148,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(F)cc1,0,0.31946158,8802 -173153,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.10280902,22961 -173154,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3c(Br)cc(Br)cc32)=C(O)C1,0,0.59717953,1676 -173163,Cc1c(Cl)cccc1NC(=O)CCN1CCOCC1,0,0.218587,15187 -173191,CCOC(=O)c1cnc2c(ccc3ccccc32)c1Cl,0,0.6781923,926 -173209,COc1ccc(C)cc1NC(=O)c1c([N+](=O)[O-])cnn1C,0,0.51602113,2854 -173214,C=CCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.388354,6092 -173215,COc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cc(OC)c1OC,0,0.39647692,5816 -173228,Cc1ccc(C)c(OCC(=O)Nc2ccncc2)c1,0,0.30605298,9454 -173229,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC2)cc1,0,0.40714073,5494 -173237,COc1ccc(NC(=O)CN2CCN(c3c(C)cccc3C)CC2)cc1,0,0.2482754,12983 -173241,CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,0,0.4405466,4515 -173257,CCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.26858455,11634 -173262,CCc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1,0,0.1405212,21000 -173277,O=C(O)CCn1c(Cc2ccccc2)nc2ccccc21,0,0.21617082,15353 -173281,Cc1cccc(C(C)C)c1NC(=O)c1cc2ccccc2o1,0,0.5632009,2106 -173310,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.15897517,19724 -173320,Cc1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,0,0.35056692,7461 -173324,Cc1ccccc1Cn1c(C)nc2ccccc21,0,0.38080537,6333 -173326,COC(=O)CCC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.16214259,19486 -173330,CCOC(=O)c1nc(N/N=C/c2ccccc2)sc1Br,0,0.6357344,1285 -173334,COc1ccc(Cl)cc1C(=O)NCCN1CCOCC1,0,0.21178551,15690 -173340,O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1,0,0.16233149,19466 -173350,CC(=O)NC(Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.14199793,20903 -173355,COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1cccc(C)c1C,0,0.41512564,5259 -173358,COCCCn1c(=O)c2sccc2n(Cc2ccccc2C)c1=O,0,0.2579409,12309 -173371,O=Cc1cn(CCOc2ccccc2F)c2ccccc12,0,0.59668857,1682 -173406,CCN(CC)CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1,0,0.3397897,7917 -173412,CC(=O)N(c1nnc(-c2cccc(C)c2)s1)C1CCCC1,0,0.20258091,16401 -173435,C/C(=N\NC(=O)C(C)Sc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.3931839,5934 -173440,CC(SCc1ccccc1)C(=O)Nc1ccccc1Br,0,0.22623827,14624 -173443,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCCN1CCOCC1,0,0.4359506,4645 -173451,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.35866603,7136 -173455,Cc1ccc(-c2csc3nc[nH]c(=O)c23)c(C)c1,0,0.67625034,942 -173492,COc1ccc(CNC(=O)c2cccnc2)cc1,0,0.1851902,17694 -173508,Cc1nc(N(CCO)C2CCCCC2)c2nnn(Cc3ccccc3)c2n1,0,0.31508055,9017 -173552,C=CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07697667,23668 -173557,CCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1,0,0.19882913,16711 -173569,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,0,0.1638636,19346 -173576,COc1ccc(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1,0,0.20969048,15842 -173582,C=CCN1C(=O)C(CC(=O)NCC)SC1=Nc1cc(Cl)ccc1Cl,0,0.20125091,16511 -173586,COc1ccccc1Cn1c(=O)oc2ccc(C)cc21,0,0.42461658,4969 -173590,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,0,0.33869442,7956 -173614,CC(=O)NC1CCN(CC(=O)Nc2nccs2)CC1,0,0.16878118,18964 -173618,CN1C(=O)C(O)(C2CCCCCC2=O)c2ccccc21,0,0.22831863,14450 -173622,O=C(Nc1cccc(Cl)c1Cl)C1CCCO1,0,0.25395274,12607 -173631,CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.16001393,19644 -173634,O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccccc1F,0,0.27472338,11261 -173636,COc1ccccc1OCCn1cc(C=O)c2ccccc21,0,0.65698975,1098 -173637,CCCOc1ccccc1/C=C1\SC(N)=NC1=O,0,0.44702336,4348 -173642,Cc1cccc(NC(=O)C(C)C(=O)c2ccccc2)c1,0,0.22924253,14368 -173644,CCOc1ccc(OCc2ccc(C(=O)N(C)c3ccccc3)o2)cc1,0,0.24369603,13320 -173653,Oc1ccc(/C=N/Nc2cccc(Cl)n2)c(O)c1,0,0.6843307,883 -173660,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(C)cc1)C2,0,0.30309772,9605 -173684,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.27342322,11329 -173688,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1cccc(Cl)c1,0,0.22129187,15002 -173703,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1,0,0.17974676,18125 -173750,CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1,0,0.45261955,4186 -173757,CN1c2ccc([N+](=O)[O-])cc2N(C)C1(C)c1ccccc1,0,0.5724617,1969 -173760,N#Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1,0,0.25778115,12318 -173787,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3CC(C)C)CC2)cc1,0,0.22177295,14966 -173791,O=C(Cc1c(F)cccc1Cl)Nc1ccccn1,0,0.300462,9761 -173804,O=C(Nc1nccs1)c1ccccc1Br,0,0.33610353,8054 -173807,COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.385197,6186 -173813,Cc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O,0,0.20961511,15853 -173826,CC(=O)c1ccc(OCCn2c(SCC(=O)O)nc3ccccc32)cc1,0,0.11164601,22593 -173837,C/C(=N/NC(=O)c1ccncc1)c1ccccc1,0,0.5242064,2720 -173849,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1cccc(O)c1,0,0.40917784,5428 -173850,CNC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.3498457,7501 -173860,Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1,0,0.67535645,951 -173873,Cc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1,1,0.39433366,5893 -173878,CC(C)NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1,0,0.2459777,13149 -173880,COc1cccc(C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c1,0,0.3345818,8123 -173881,Cc1ccc2c(c1C)OC(=O)CC2c1ccccc1,0,0.58458114,1819 -173886,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.24157031,13464 -173887,O=C(c1c(F)cccc1F)N1CCCc2ccccc21,0,0.35963792,7104 -173904,COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)O)cc1,0,0.1052311,22868 -173923,Cc1ccc(NC(=O)C2C3CCCCC32)cc1[N+](=O)[O-],0,0.33374992,8154 -173934,N#CCOc1ccccc1/C=N/n1nnnc1N,0,0.41759408,5184 -173939,O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.19493489,16966 -173943,COc1ccc(NC(=O)CN2C(=O)COc3ccccc32)cc1OC,0,0.18096037,18037 -173967,C=C(C)COc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.38914466,6071 -173986,CCC(C)C(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.27089602,11493 -173993,CCOc1ccc(C2=CSC3=NCCN23)cc1,0,0.30890116,9310 -173994,CSc1ccccc1NC(=O)C1CC(c2ccccc2Cl)=NO1,0,0.46674612,3856 -173996,COCCSc1nnc(NC(=O)c2ccco2)s1,0,0.1707893,18814 -173999,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2)CC1,0,0.18156183,17995 -174018,CCCNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0,0.27280504,11374 -174048,COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c(OC)c1,0,0.39865226,5747 -174082,Nc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1,0,0.08917024,23394 -174102,C=CCn1c2ccccc2c2nnc(SCC(=O)O)nc21,0,0.16127901,19543 -174117,COc1ccc(-c2nnc(NC(=O)c3c(OC)cccc3OC)s2)cc1,0,0.7323409,573 -174119,CCOc1ccc(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)cc1,0,0.2956679,10018 -174120,Cc1nnc(SCC(=O)Nc2cccc(N)c2)n1-c1ccccc1,0,0.121253766,22152 -174129,COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O,0,0.39188468,5975 -174136,COCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.29906082,9836 -174138,CC(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,0,0.4620502,3968 -174167,O=C(N/N=C/c1ccccc1)C(O)c1ccccc1,0,0.37877715,6399 -174169,CC1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.3469866,7600 -174183,O=c1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)[nH]1,0,0.81879884,232 -174197,COc1cccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)c1,0,0.1682542,19011 -174204,CCC(=NC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.37751547,6441 -174221,COc1ccccc1C(=O)Nn1cnnc1,0,0.2445496,13266 -174262,Cc1ccc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1C,0,0.25448793,12566 -174270,CSc1nnc2c3cc(F)ccc3n(C)c2n1,0,0.3520542,7398 -174271,CCOc1nc(Nc2ccc(Cl)cc2)nc(OCC)n1,0,0.46505758,3897 -174280,NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.21332456,15583 -174295,CC1(C)CC(NC(=O)C2CCCCC2)CC(C)(C)N1,0,0.25014502,12849 -174296,FC(F)(F)c1nnc2c3ccccc3c(Cl)nn12,1,0.377345,6446 -174302,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1,0,0.13158563,21564 -174304,CCCC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1,0,0.36692247,6831 -174313,Cc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1,0,0.30979592,9259 -174323,CC(NC(=O)Cc1ccc(Br)cc1)c1ccccc1,0,0.2757217,11201 -174332,Cc1cc(C)cc(C(=O)NCc2ccc3c(c2)OCO3)c1,0,0.29642725,9981 -174339,O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1,0,0.22599736,14645 -174340,Cc1ccccc1Nc1ccc([N+](=O)[O-])cn1,0,0.4986674,3184 -174354,CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12,0,0.5025464,3107 -174357,COc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1OC,0,0.22487554,14706 -174381,COc1ccc(Cc2nnc(NC(=O)c3ccccc3F)s2)cc1OC,0,0.4692034,3799 -174387,CCOc1ccccc1NC(=O)C1COc2ccccc2O1,0,0.26995206,11553 -174393,Cc1ccc(N=C2NC(=O)CS2)cc1C,0,0.46381187,3929 -174395,CC(SCc1ccccc1)C(=O)Nc1ccccc1F,0,0.20649837,16090 -174408,Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.3467503,7614 -174416,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.39425263,5899 -174417,Cc1cccc(Nc2nc(OCC#N)nc(N(C)C)n2)c1,0,0.42906207,4843 -174439,CCc1ccccc1NC(=S)N1CCN(c2cccc(OC)c2)CC1,0,0.20611219,16121 -174447,Cc1ccc(N)cc1NC(=O)CN1CCOCC1,0,0.17225708,18703 -174455,O=[N+]([O-])c1ccc(N2CCCCCC2)c2nonc12,0,0.3230891,8611 -174467,CCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1,0,0.29774138,9901 -174469,CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,0,0.38524896,6184 -174475,CCn1ccnc1C(O)c1cccc2ccccc12,0,0.40139204,5661 -174477,CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.1862447,17620 -174494,COc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC,0,0.18436489,17772 -174495,Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1,0,0.3142632,9060 -174500,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC,0,0.4218648,5066 -174502,CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.105351664,22863 -174519,O=C(N/N=C/c1cccc2ccccc12)c1ccncc1,0,0.6757793,945 -174520,CCCCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21,0,0.3657689,6884 -174528,COc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)n2C)cc1OC,0,0.17983563,18121 -174549,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1,0,0.24147551,13471 -174553,O=C(NCCc1ccc(Cl)cc1)C1CCCN1C(=O)NCc1ccccc1,0,0.18772897,17517 -174559,O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1Cl,0,0.13260594,21504 -174560,COc1ccc2c3c([nH]c2c1)C(C)N(CCC(=O)NN)CC3,0,0.3436463,7756 -174562,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(O)cc3O)cc2)n1,0,0.55049527,2303 -174566,CCN(CC)C(=O)CN1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,0,0.22455569,14734 -174593,COC(=O)C1(C)NC(c2ccc(F)cc2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21,0,0.27364743,11315 -174601,COC(=O)C1(C)NC(c2ccccc2C)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.25878683,12258 -174607,O=C(NC1CC2CCCC(C1)N2)c1ccccc1,0,0.44720328,4344 -174619,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,0,0.67983997,913 -174624,CCCCCn1c(=O)c(C(=O)Nc2cccc(C)n2)c(O)c2ccccc21,0,0.4492373,4285 -174625,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)s1,0,0.30376473,9561 -174627,O=[N+]([O-])c1ccc2nc(-c3cccnc3)[nH]c2c1,0,0.46927124,3798 -174631,CC(C)Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.22631387,14617 -174634,COc1cccc(CSc2nnc(-c3ccncc3)n2C)c1,0,0.21751419,15265 -174639,COc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.22917974,14374 -174653,COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)c1,0,0.085384324,23489 -174667,COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC,1,0.4742603,3680 -174668,O=C(NNC(=O)C1CC=CCC1)c1ccccc1Cl,0,0.1266348,21860 -174678,CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.13191684,21543 -174712,COc1ccccc1Nc1ncccc1[N+](=O)[O-],0,0.48269445,3519 -174730,CNC(=O)CSc1nc2cccnc2n1-c1ccc(F)cc1,0,0.17744642,18301 -174733,CC1Oc2ccccc2N(CC(=O)Nc2ccccc2F)C1=O,0,0.13371237,21431 -174749,CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1,1,0.45263174,4184 -174765,CC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.43808594,4587 -174788,CCOc1ccccc1NC(=O)c1cnccn1,0,0.20312701,16346 -174812,Fc1ccc(/C=N\Nc2cccc(F)c2)cc1,0,0.5994156,1661 -174821,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,0,0.24970542,12884 -174823,Cn1c2ccc(F)cc2c2nc3ccccc3nc21,0,0.73731947,552 -174825,COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC,1,0.83161765,196 -174832,CCOc1cc(NC(=S)NCc2ccccc2)c(OCC)cc1NC(=O)C(C)C,0,0.35177192,7407 -174839,Cc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.24265663,13389 -174845,O=C(Cc1cccs1)NCc1ccc(Cl)cc1,0,0.4515534,4218 -174852,Oc1ccc(Cl)cc1CNc1cnc2ccccc2c1,0,0.30874985,9321 -174862,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.10731447,22783 -174872,COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.16694598,19107 -174877,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccnc2)c1,0,0.22882757,14408 -174878,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(F)cc3)C2)cc1,0,0.21780263,15242 -174881,COCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.23706126,13780 -174891,CCC(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.20008995,16603 -174928,c1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.38283658,6272 -174933,Nc1ccc(NC(=O)CCN2CCOCC2)cc1,0,0.23482189,13950 -174940,O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1Br,0,0.248644,12956 -174946,CC(=O)N(CCc1cccc(C)c1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.42205846,5058 -174958,O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1,1,0.8449797,158 -174963,Oc1ccccc1C1NN=C(c2ccccc2)S1,0,0.3470913,7595 -174975,CCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12,0,0.3528463,7371 -174981,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCCC1,0,0.2523054,12716 -174989,COc1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.30561456,9472 -174992,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3F)CC2)c1,0,0.19349293,17074 -174993,Cc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.20114034,16516 -174996,COc1ccc(CN2C3CCCC2CC(NC(=O)c2cccc(F)c2)C3)cc1,0,0.25563738,12482 -175000,O=C(O)CCn1c(-c2ccccn2)nc2ccccc21,0,0.3091199,9295 -175001,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,0,0.22733667,14538 -175018,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1C,0,0.30512676,9498 -175022,Cc1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18032804,18087 -175044,O=C(NCc1ccc(Cl)cc1)C1CCCN1C(=O)Nc1ccccc1,0,0.16859157,18977 -175050,O=C(NCc1ccccc1F)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13730049,21204 -175059,O=C(CN1C(=O)COc2ccccc21)N1CCCC1,0,0.10782911,22760 -175064,COc1ccc(-n2ncc3c(=O)n(CC(=O)NC(C)C)cnc32)cc1,0,0.20745625,16012 -175097,Cc1cc(C(F)(F)F)nc(SCCN2CCCCC2)c1C#N,0,0.29633692,9987 -175101,CCCCNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.41042337,5391 -175132,COc1ccccc1N1CCN(/N=C/c2cc(Br)ccc2F)CC1,0,0.5360212,2545 -175152,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.18196993,17962 -175161,Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.21306556,15600 -175162,COc1ccc(C(=O)n2cnc3ccccc32)cc1,0,0.38370472,6239 -175163,Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.5399556,2481 -175179,Cc1cccc(C)c1NC(=O)Cc1cccs1,0,0.2845982,10654 -175182,CCN1CCN(c2c(C=O)c(Cl)nc3ccc(OC)cc23)CC1,0,0.51248,2918 -175193,COc1cccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCC(=O)O,0,0.25135946,12774 -175197,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1,0,0.16112415,19554 -175198,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2cccc(Cl)c2)cc1,0,0.19450787,16998 -175213,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCCCC2)cc1,0,0.19938293,16673 -175218,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1,0,0.10621308,22827 -175228,CC(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.19800442,16764 -175229,COCCC(=O)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,0,0.3762826,6491 -175234,O=C(O)C(O)(c1ccccc1)C1CCCCC1,0,0.30929258,9285 -175244,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,0,0.768956,397 -175249,COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O,0,0.37441698,6553 -175252,O=C(CC(=O)N/N=C\c1ccccc1[N+](=O)[O-])NCCc1ccccc1,0,0.22410598,14774 -175277,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3OC)CC2)cc1,0,0.30249074,9646 -175280,Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1,0,0.11808416,22296 -175284,O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.3181116,8858 -175291,Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.157228,19838 -175300,CCc1ccccc1N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.16800743,19029 -175306,CCCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.15693533,19856 -175331,Cc1cc(C)cc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.13653234,21250 -175355,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O,0,0.16015965,19627 -175364,CN1CCN(CC(O)COc2ccccc2)CC1,0,0.19633292,16869 -175367,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1cccc([N+](=O)[O-])c1,0,0.42291552,5023 -175370,O=C1NC(=Nc2ccccc2Br)SC1(CO)CO,0,0.3090244,9302 -175374,COc1cccc(N2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1,0,0.3349638,8102 -175385,CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O,0,0.3929685,5940 -175407,Cc1cccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c1,0,0.39985257,5706 -175411,COc1cc(SC)ccc1C(=O)NCCCn1ccnc1,0,0.22263166,14896 -175421,Cc1ccccc1Cn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O,0,0.46505892,3896 -175423,O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1,0,0.4405178,4516 -175436,CCN(CC)CCCN(C(=O)c1ccc(F)cc1)c1nc(-c2ccc(OC)cc2)cs1,0,0.54431397,2401 -175447,O=C(O)c1cc(S(=O)(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)ccc1Br,0,0.11765004,22320 -175453,C=CCOc1cccc(/C=N/NC(=O)C(OC)c2ccccc2)c1,0,0.4340966,4701 -175458,O=C(NCC1CCCO1)c1cccc(C(=O)NCC2CCCO2)c1,0,0.20349051,16315 -175459,COC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.13475853,21371 -175474,CC1=NN(C(=O)c2ccccc2F)C(O)(c2ccc(Cl)cc2)C1,0,0.40746957,5485 -175481,CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.60415345,1612 -175486,CC(NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccccc1,0,0.17389737,18581 -175505,CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,0,0.37595522,6498 -175508,CN1CCN(CCC(=O)Nc2ccccc2)CC1,0,0.2481513,12994 -175522,O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCc2ccccc21,0,0.74981225,490 -175530,COCCN(CCOC)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,0,0.3431659,7776 -175536,Cc1ccc(Cl)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O,0,0.16533718,19237 -175537,COc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1,0,0.2612323,12100 -175541,CC(CN1CCCCC1)OC(=O)COc1ccc(Br)cc1,0,0.25185275,12744 -175545,CC1=NN(c2ccccc2C(=O)O)C(=O)C1N=Nc1ccccc1,0,0.2716248,11447 -175549,Cc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c(C)c1,0,0.17502035,18502 -175553,CCOC(=O)C1(C)NC(c2cccc(C)c2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19973896,16637 -175554,COc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1,0,0.683785,888 -175568,CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(C)(=O)=O)cc1,1,0.32125792,8704 -175571,COc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1,0,0.29871377,9854 -175572,O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1,0,0.35455894,7307 -175576,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC,0,0.43566394,4656 -175595,CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC,0,0.4614659,3986 -175601,Nc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1,0,0.1808264,18050 -175630,CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C1,0,0.25269163,12693 -175662,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(Cl)cc1Cl,0,0.4175947,5183 -175671,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F,1,0.30202058,9672 -175678,CCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1,0,0.1835986,17837 -175681,CCCC(C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N,0,0.19655392,16853 -175696,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1,0,0.38351667,6243 -175711,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1C,0,0.4159146,5236 -175734,Cc1cc(C)nc(SCc2ccc(Br)cc2)n1,0,0.3301323,8304 -175738,COC(=O)c1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1,0,0.28187317,10842 -175746,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1,0,0.19577792,16910 -175755,COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1,0,0.41070625,5381 -175767,COc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1,0,0.31737423,8900 -175768,COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(OC)c1,0,0.34799814,7565 -175773,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2C)n(C)c1=O,0,0.096983016,23179 -175797,CC(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15263568,20164 -175799,O=C(O)CSc1nnc(COc2cccc3ccccc23)o1,0,0.14288083,20848 -175803,COc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1,0,0.4204467,5111 -175818,CC(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,0,0.538477,2501 -175826,Cc1cccc(NC(=O)C(Cc2ccccc2)c2nn[nH]n2)c1C,0,0.23621479,13843 -175836,Cc1ccc(C(=O)CSc2nc(O)cc(=O)[nH]2)cc1C,0,0.18962641,17371 -175852,O=Nc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O,0,0.5550838,2238 -175853,CN(C)C(=O)Oc1ccc(NC(=O)N2CCOCC2)cc1,0,0.14219943,20888 -175879,CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1,0,0.5373179,2525 -175912,O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1,0,0.5593066,2166 -175935,Cc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.20766328,15995 -175938,O=C(N/N=C/c1cc(O)ccc1Br)c1cccnc1,0,0.79445744,302 -175941,CC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.26896846,11612 -175945,COc1ccc(C(=O)c2sc(Nc3ccc(NC(C)=O)cc3)nc2C)cc1,0,0.7579893,444 -175976,COc1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1,0,0.3706638,6678 -175978,O=C(c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1,0,0.31909978,8814 -175996,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1,0,0.35592958,7250 -175997,CCCCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21,0,0.3767952,6463 -175998,CCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O,1,0.9185906,49 -176007,CCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21,0,0.21279332,15621 -176009,COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2Cl)c(OC)c1,0,0.29503542,10047 -176024,Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O,0,0.23857334,13668 -176058,COc1ccc(CCNC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1,0,0.43015605,4820 -176074,COc1ccc(-c2csc(NC(=O)C(CC(=O)O)N3CCOCC3)n2)cc1,0,0.13589562,21299 -176080,Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1,0,0.22224523,14927 -176086,Cc1nc(N)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.31962383,8791 -176094,CC(C)CNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O,1,0.34188893,7833 -176102,COc1ccccc1N=NC1C(=O)N(C(N)=S)N=C1C,0,0.36750484,6807 -176113,O=C(O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.20404291,16273 -176118,CCC(=O)Nc1nc(C)c(C(=O)Nc2cccc(Cl)c2)s1,0,0.39466017,5886 -176122,Fc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,0,0.16340002,19374 -176126,CC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12,0,0.41980764,5125 -176128,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2Cc1ccccc1,0,0.3962826,5825 -176135,Cc1cc(C)c(C#N)c(Nc2ccccc2F)n1,0,0.53995365,2482 -176140,CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.24777392,13022 -176155,CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2cccc3c2c1NC3=O,0,0.37741485,6445 -176161,O=C(O)COc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,0,0.16790259,19037 -176180,O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)n1)c1cccc([N+](=O)[O-])c1,0,0.56106025,2139 -176184,CCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1OCC(=O)O,0,0.5468947,2357 -176190,Cc1ccc2nc(-c3ccccc3NC(=O)CCC(=O)O)c(=O)[nH]c2c1,0,0.21232834,15654 -176199,Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21,0,0.5137097,2894 -176216,CCN(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.25349048,12640 -176256,CCOc1c(Br)cc(Br)cc1/C=C1\SC(N)=NC1=O,0,0.65125537,1153 -176265,C=CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21,0,0.46230814,3960 -176281,COCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0,0.13221917,21526 -176309,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.73231024,575 -176310,O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1,0,0.37589845,6500 -176314,O=C(Nc1ncn[nH]1)c1cc([N+](=O)[O-])ccc1Cl,0,0.34739262,7585 -176316,O=C1C(=O)N(c2ccccn2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc(Br)cc1,0,0.28304765,10764 -176329,CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1,0,0.63744587,1274 -176339,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1Cl,0,0.4524372,4191 -176342,Cc1ccccc1CN1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.5083752,3000 -176344,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.16992113,18877 -176351,Cc1ccc(-n2ncc3c(SCC(N)=O)ncnc32)cc1C,0,0.23454314,13972 -176354,Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O,0,0.25592163,12458 -176357,COc1ccc(/C=C2\SC(N)=NC2=O)cc1,0,0.63507926,1288 -176363,Cc1cc([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccccc1,0,0.23241359,14150 -176371,CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.9377323,33 -176374,COc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC,0,0.46423534,3920 -176377,COc1cc(/C=N/NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1O,0,0.59022886,1762 -176384,Cc1cc(NC(=O)c2ccc(F)cc2)no1,0,0.2881095,10440 -176386,Clc1ccc2nc(COc3ccccc3)[nH]c2c1,1,0.5117304,2941 -176394,O=C(CNC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1,0,0.12933047,21710 -176395,Cc1cc(C(=O)O)ccc1NCc1ccncc1,0,0.18473245,17736 -176417,CN(C)CCNc1c2c(nc3ccccc13)CCC2,0,0.4424152,4474 -176430,CC(=O)N(C)CC#CCN1CCC(O)CC1,0,0.15794659,19795 -176438,COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1,0,0.3932582,5929 -176455,COc1cc2c3c([nH]c2cc1F)C(=O)NCC3,0,0.5873205,1790 -176493,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.15938002,19696 -176522,COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCCC2)n1,0,0.4562449,4093 -176533,O=C1C=C(c2cccc(O)c2)CCC1,0,0.2957124,10016 -176535,CC1(C)CC(=O)C=C(c2cc3ccccc3s2)C1,0,0.39701423,5802 -176539,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.16453706,19298 -176557,O=C1C=C(c2ccccc2)CC(c2ccc(F)cc2)C1,0,0.4094941,5421 -176561,COc1ccc2[nH]c3c(c2c1)CCNC3=O,0,0.55371314,2264 -176576,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.2277273,14497 -176585,CC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1,0,0.7768726,368 -176591,NC(=O)C1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.43572745,4651 -176605,CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.4175053,5187 -176617,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2,0,0.1624514,19456 -176623,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.2920201,10214 -176638,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1,0,0.23015095,14307 -176642,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.23938575,13598 -176653,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.16155055,19525 -176669,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.2002389,16589 -176714,O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1,0,0.5103289,2967 -176719,COC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2ccccn2c1=O,0,0.36512142,6910 -176722,CCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1,0,0.118070625,22298 -176725,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)cc1,0,0.29433477,10086 -176733,CCOC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.3495663,7512 -176751,COc1ccccc1CN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O,0,0.1723957,18687 -176758,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)nc(OC)n1,0,0.36781883,6795 -176782,COc1ccc(/C=N/Nc2cc(C)nc3ccc(Br)cc23)cc1,1,0.867535,111 -176783,COc1ccc(CCN2C(=O)N[C@@H](C(C)C)C2=O)cc1,0,0.18748258,17533 -176793,Cc1cccc(C(=O)c2cn[nH]c2-c2ccccc2O)c1,0,0.5135926,2895 -176826,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.25706574,12370 -176847,Cc1nc2c(-c3ccc(F)cc3)c(C)[nH]n2c(=O)c1Cl,1,0.4900127,3355 -176854,Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1,1,0.5294691,2639 -176871,O=C(O)CC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1,0,0.06968489,23786 -176883,CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.24437113,13277 -176898,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.25287303,12678 -176907,COc1ccc(-c2ccc(O[C@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)cc1,0,0.4152639,5255 -176916,CCCCN(CCCC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.1438477,20785 -176920,Cc1oc2cc3oc(=O)ccc3cc2c1C,0,0.6953236,796 -176929,COC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C,0,0.13246237,21508 -176933,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccnc2)c(OC)c1,0,0.2041498,16263 -176942,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c32)c1C,0,0.3900965,6040 -176957,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21,0,0.21277374,15624 -176965,Cc1nnc2ccc(N3CCCCC3)nn12,0,0.14728194,20542 -176970,COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.5046509,3062 -176973,CC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1,0,0.20495926,16203 -176975,Cc1oc2cc(Br)c(O)c(Br)c2c1C(=O)c1ccccc1,0,0.755394,458 -176980,CCCCn1nc(NC(=O)COC)c2cc3cc(OC)ccc3nc21,1,0.8072794,267 -176983,N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1,0,0.18879917,17433 -177036,CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(-c3ccccc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.25706574,12371 -177049,COC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.1277342,21796 -177094,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2,0,0.45055026,4251 -177108,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccccc1F)CC2,0,0.33699957,8022 -177114,Cc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1,0,0.2867644,10523 -177118,CC(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14630131,20604 -177122,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)cc1Cl,0,0.39710093,5799 -177147,COc1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1,0,0.25068977,12812 -177151,CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1,0,0.17441398,18537 -177162,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21,0,0.31828657,8849 -177181,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cn1,0,0.32093403,8727 -177188,COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.09922992,23110 -177192,Cc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1,0,0.5412037,2458 -177195,Cc1ccc(C)c(NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)c1,0,0.7511466,481 -177201,COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C,0,0.22563384,14662 -177204,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21,0,0.4001042,5699 -177234,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1cccc(OC)c1,0,0.30542207,9484 -177237,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1,0,0.25798753,12306 -177243,CN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1,1,0.46808335,3831 -177256,CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.18050967,18073 -177260,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.31531155,9000 -177266,CCCCCCCCCOC(=O)C1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C,0,0.19982871,16628 -177268,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C(C)C,0,0.21488589,15448 -177270,CCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C,0,0.21243025,15646 -177282,O=c1c2c3c(sc2nc(NCCO)n1-c1ccccc1)CCCC3,0,0.43233186,4750 -177284,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)ccc1OC,0,0.37294796,6608 -177295,C=CCNC(=O)Cn1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1,0,0.24123351,13483 -177310,Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1,0,0.8664551,115 -177314,CCCCNC(=O)N1CCc2[nH]c3ccccc3c2C1,0,0.36858907,6768 -177371,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)ccc3OCC)nc12,0,0.1432214,20828 -177379,Cc1ccc(NC(=O)/C=C/C(=O)O)c(NC(=O)c2ccccc2)c1,0,0.42367932,4993 -177384,COc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1,0,0.6167226,1479 -177386,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N21,0,0.124756336,21958 -177390,COC(=O)c1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.39861792,5750 -177396,COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)cc1,0,0.5674072,2036 -177407,CN(C)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.15253776,20175 -177458,Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(Br)n2Cc1ccccc1,0,0.13972089,21044 -177465,O=C(O)/C=C/C(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.41145784,5355 -177476,CN1CCN(c2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1,0,0.6337248,1305 -177489,CCOCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O,0,0.19477166,16981 -177491,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.29996073,9793 -177507,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1Cl,0,0.37989572,6368 -177518,COc1ccccc1P(=O)(Cc1ccccc1)c1ccccc1,0,0.42631486,4912 -177548,O=C(NCc1ccccc1F)C(c1ccccc1)c1ccccc1,0,0.115364835,22441 -177550,COc1cccc(C(=O)NNc2c3ccccc3nc3ccccc23)c1,0,0.81581056,239 -177553,Oc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.36668968,6841 -177559,Cc1cc(Cn2ccnc2)c(C)c([N+](=O)[O-])c1Cn1ccnc1,0,0.479448,3584 -177575,O=C(N/N=C/c1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2,0,0.43876567,4563 -177584,CC(C)(C)OC(=O)NN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.13805573,21158 -177599,COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1OC,1,0.17033072,18844 -177602,CCCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21,1,0.82538635,215 -177616,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.15642488,19890 -177619,OCCNCCc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.5513523,2292 -177622,Cc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.20519401,16179 -177628,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.33422646,8136 -177633,Cc1nnc(Oc2ccc([N+](=O)[O-])cc2)c2ccccc12,0,0.3686415,6764 -177643,COc1ccc(C(=O)NC(C)CCc2ccccc2)c(OC)c1,0,0.25319278,12654 -177647,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0,0.42262092,5032 -177654,CCNc1nc(OC)nc(N(OC)S(=O)(=O)c2ccc(C)cc2)n1,0,0.341479,7851 -177664,O=C(O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.17704327,18336 -177666,CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCN(C)C3,0,0.63286704,1314 -177676,COc1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1,0,0.39256698,5952 -177690,CCOC(=O)CNC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,0,0.14329714,20821 -177697,COc1ccc(CCC(C)NC(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,0,0.25424054,12581 -177708,O=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.26348892,11964 -177742,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccc1Br,0,0.38454056,6208 -177745,O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc2C1,0,0.32797867,8396 -177747,CCOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC,0,0.30531192,9493 -177752,O=C(N/N=C/c1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.5669887,2043 -177753,Cc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,0,0.4859525,3441 -177763,CCCCNC(=O)N(O)C1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C,0,0.24045187,13528 -177770,Cc1[nH]nc2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2,0,0.513279,2904 -177771,Cc1ccc2c(c1)=C(c1ccccc1)N(O)CC(=O)N=2,0,0.5091973,2985 -177774,COc1cc(OC)c(OC)cc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.23861474,13664 -177780,Fc1c(F)c(-n2nnc3ccccc32)c(F)c(F)c1Cl,0,0.356892,7204 -177783,CC(C)(C)NC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.3098292,9256 -177809,CSc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.262678,12017 -177847,Cc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.30257672,9638 -177882,C[C@]12CCC3C(CCC4=C/C(=N/OCC(=O)NC(CCC(N)=O)C(=O)O)CC[C@@]43C)C1CCC2O,0,0.15744174,19822 -177890,CCCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(OC)cc1,0,0.423513,5001 -177893,COc1ccc(C2CC(c3ccc(OC)cc3O)=NN2C(=O)c2ccccc2)cc1,0,0.65889704,1082 -177897,Cc1oc2cc3oc(=O)c(CCC(=O)N(C)CC(=O)O)c(C)c3cc2c1C,0,0.1654043,19230 -177899,CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.3947058,5884 -177910,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.16773297,19053 -177912,CCCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21,0,0.27009887,11541 -177927,CC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,0,0.21473233,15457 -177966,CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.3207508,8735 -177968,Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.087131925,23440 -177980,O=C1S/C(=C\c2cccs2)C(=O)N1c1ccc(O)cc1,0,0.57498306,1930 -177992,Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccc(F)c3)SC2=S)cc1,0,0.2984154,9864 -177994,COc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1,0,0.7046679,739 -178000,CC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1,0,0.1992738,16682 -178013,Cc1c(CCC(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.13403317,21416 -178040,COc1cc2c(cc1OC)-c1cc(Nc3cccc(F)c3)nc(=O)n1CC2,0,0.63222694,1324 -178071,Cc1nc(Nc2cccc(F)c2)c2oc3ccccc3c2n1,0,0.6581927,1089 -178083,CCC(C)N1CC(=O)N2C(c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.14635882,20602 -178084,CCn1nc(NC(=O)CC(C)C)c2cc3cccc(C)c3nc21,1,0.80895036,260 -178099,CCC(C)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O,0,0.21998858,15092 -178108,CCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O,0,0.13318624,21465 -178114,COc1ccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c(C)c1,0,0.46827912,3826 -178115,Cc1ccc(N(Cc2cc(=O)[nH]c3ccccc23)C(=O)CCl)c(C)c1,1,0.7473119,500 -178123,Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)O,0,0.49003664,3354 -178130,COc1cc2c(cc1OC)-c1cc(Nc3ccccc3Br)nc(=O)n1CC2,0,0.67832094,924 -178155,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCCCC(=O)O)c(C)c3cc2c1C,0,0.22318466,14855 -178156,CCCc1nc(SCc2ccc(OCC)cc2)n[nH]1,0,0.2801771,10948 -178167,COCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O,0,0.468196,3828 -178170,COc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1,0,0.22269848,14890 -178178,C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1,0,0.28495046,10636 -178191,COCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.1314078,21573 -178196,CCOc1cc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc(OCC)c1OCC,0,0.50484514,3059 -178209,Cc1ccccc1CSc1nnc(-c2ccncc2)n1C,0,0.19748278,16803 -178263,Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2,0,0.7981118,293 -178296,COc1ccccc1C1=NOC(C)(c2nnc(-c3cccc(Cl)c3)o2)C1,0,0.3514226,7432 -178301,COC(C/C=C\[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.20179904,16466 -178333,O=C(CNC(=O)OCc1ccccc1)Oc1ccc2ccc(=O)oc2c1,0,0.22615945,14633 -178336,COC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,0,0.6267442,1382 -178368,COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C(\C#N)C(N)=O)CC2)cc1,0,0.41232616,5336 -178372,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCO)c(C)c32)c1C,0,0.58590424,1806 -178373,Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O,0,0.4263116,4913 -178378,CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.4493631,4280 -178380,C#C[C@@]1(O)CCC2C3CCC4=C/C(=N/OCC(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C)CC[C@]4(C)C3CC[C@@]21C,0,0.11509139,22451 -178396,COc1ccc(CCNC(=O)CCCc2ccccc2)cc1OC,0,0.18311411,17869 -178404,CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O,0,0.13610964,21282 -178408,CCc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1,0,0.35669234,7218 -178423,COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,0,0.3425094,7803 -178424,COc1ccc(CCNC(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.43834087,4577 -178425,C=CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.38852078,6084 -178431,CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.25666696,12404 -178439,COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccn2)c1,0,0.65038,1161 -178441,Cc1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.1578117,19803 -178443,COc1ccc(-n2ccc(=O)c(C(=O)O)n2)c(OC)c1,0,0.1824039,17926 -178462,CCOC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,1,0.47186908,3744 -178515,Cc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12,0,0.48289874,3513 -178543,COc1ccc(OC)c(C2=NOC(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,0,0.5551054,2237 -178550,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCN(C)C)c12,0,0.46104485,3997 -178552,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(N)=O)cc12,0,0.23437287,13984 -178556,COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC(C(=O)O)CC1)n2C,0,0.09515967,23237 -178558,Cc1cc(C)c2oc(=O)cc(CN3CCCCC3)c2c1,0,0.3842219,6221 -178566,COc1ccc(OC)c(NC(=O)c2cc(-c3c(C)cc(C)cc3O)n[nH]2)c1,0,0.74216133,524 -178567,CCOC(=O)C1CCN(C(=O)c2[nH]c3ccc(OC)cc3c2C)CC1,0,0.2445108,13269 -178598,COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1,0,0.2229784,14874 -178599,CCc1c(C)c2cc(Cl)c(O)c(CN3CCCC3)c2oc1=O,1,0.60847956,1568 -178602,Cn1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2cc(Cl)ccc21,0,0.38392326,6233 -178603,CCCCN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O,0,0.20301749,16360 -178610,COc1cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O,0,0.49794188,3197 -178614,C=C(C)COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1,0,0.5645037,2086 -178635,Cc1c(C)c2c(OCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.34231728,7810 -178664,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.51409364,2888 -178679,COCc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1,0,0.13093962,21597 -178681,COc1ccc(C(CC(=O)Nc2nccs2)C(C)C)cc1,0,0.27900276,11005 -178682,CCOC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,0,0.35465088,7304 -178695,Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3F)ccc12,0,0.33379745,8152 -178697,CC(C)(CC(=O)O)CC(=O)Nc1ccc2c(c1)ncn2CCc1ccccc1,0,0.18516047,17696 -178739,CC(=O)Nc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.33141184,8258 -178743,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCOC)c12)OC(C)(C)CC3,0,0.14725696,20547 -178747,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)O)c1ccccc1)n2C,0,0.3877378,6109 -178763,CCN1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C#N)CC1,0,0.52728945,2673 -178767,COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N23)cc(OC)c1OC,0,0.17931414,18164 -178770,Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc2ccccc2)c2ccccc21,0,0.14626282,20609 -178776,Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)Cc2ccccc2)c2ccccc21,0,0.14626282,20610 -178788,COc1ccc2c(c1)c(CCNNC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.38063493,6341 -178824,COc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1,0,0.7804453,353 -178840,O=C(O)[C@@H](O)[C@H](O)C(=O)O,0,0.24648497,13112 -178872,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(O)c(O)c2o1,0,0.42870238,4853 -178890,COc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.47939372,3585 -178896,COc1cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1OC,0,0.3876828,6111 -178906,CCCc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12,0,0.23570804,13876 -178907,COc1ccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)cc1,0,0.7869686,329 -178910,OCCNc1ncnc2c1cnn2Cc1ccccc1,0,0.095816866,23220 -178920,COCCNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.44092384,4504 -178935,CCN1CCCC1CNC(=O)c1cc2c(OC)cccc2[nH]1,0,0.3271443,8432 -178938,Cc1ccc2[nH]c3c(c2c1)CN(C(C)C)CC3,0,0.5380024,2508 -178959,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1F)CC2,0,0.41370088,5293 -178964,COc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)c(C)c2c1,0,0.41125026,5361 -178967,CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,0,0.14153406,20930 -178968,COc1cc(OC)c2cc(C(=O)N/N=C/c3ccccc3O)[nH]c2c1,0,0.8893621,73 -178992,CCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.15627563,19901 -179011,CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1CC,0,0.5138834,2890 -179020,CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.26582712,11809 -179021,CCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC,0,0.15075444,20306 -179026,CCC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.11253544,22552 -179047,COc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12,0,0.7534402,465 -179050,COc1cccc(/C=N/NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)c1O,0,0.80525386,274 -179056,Fc1ccccc1-c1nc2c(s1)CCc1onc(-c3ccc(Br)cc3)c1-2,0,0.7431203,521 -179058,CCc1c(C)nc2nc(SCc3ccccc3)[nH]n2c1=O,0,0.28063038,10913 -179060,COc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.11025046,22641 -179105,COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c3c2)cc1,0,0.7116922,695 -179140,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0,0.4229388,5021 -179144,C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O,0,0.14770266,20507 -179154,CC(C)NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.116263025,22390 -179170,COc1cccc(SCc2noc(C(=O)NCCN(C)C)c2C(=O)NCCN(C)C)c1,0,0.16082105,19572 -179179,CCOC(=O)C1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1,0,0.2324508,14149 -179187,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.26730648,11716 -179192,CO/N=C(/CN1CCCCC1)c1ccc(Cl)cc1,0,0.28599522,10569 -179250,O=C(c1cc(Br)c[nH]1)N1CCCCC1,0,0.2543103,12578 -179254,Cc1ccc(S(=O)c2snnc2C)cc1,0,0.30247253,9648 -179268,CN(C)C(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1,0,0.41100344,5372 -179273,Cc1cc(N2CCOCC2)nc2ccc(Cl)cc12,0,0.5143621,2882 -179274,O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1,0,0.5497156,2312 -179284,COC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,0,0.48709965,3413 -179287,CN(C)C(=O)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,0,0.2972244,9936 -179291,O=C(O)c1cc(-c2ccccc2Cl)n(-c2cccc(Cl)c2)n1,0,0.23438041,13982 -179297,O=C(Nc1ccc(Oc2ccsc2C(=O)O)cc1)c1ccccc1,0,0.23806363,13711 -179304,Cn1cc(-c2ccccc2C(=O)O)c(=O)c2ccccc21,0,0.26092508,12123 -179307,COP(=O)(OC)c1nc(-c2ccc(C)cc2)oc1N1CCCCC1,0,0.19695674,16827 -179316,Cc1cc(S(=O)(=O)Nc2noc3ccccc23)ccc1F,0,0.37913066,6389 -179322,CC(C)CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2,0,0.26195732,12065 -179343,CCC(C(=O)O)n1c2ccccc2c2cn[nH]c(=O)c21,0,0.27093393,11491 -179345,CSc1ncc(C(=O)Nc2cccc(C)c2C)c(C)n1,0,0.35457423,7305 -179363,CCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.22431687,14751 -179371,CSc1ncc(Cl)c(C(=O)Nc2cc(C)ccc2C)n1,0,0.42878127,4849 -179373,CCCCN(CC)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O,0,0.07666787,23673 -179379,COCCNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.19981907,16629 -179386,COc1cccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)c1,0,0.5931782,1717 -179432,Cc1[nH][nH]c(=O)c1C(c1cc(Br)ccc1O)c1c(C)[nH][nH]c1=O,0,0.6534544,1124 -179434,COCCNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.25929978,12218 -179441,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)SC1=S,0,0.40730873,5489 -179466,CCN(CC)c1ccc(Nc2nc(Cl)ncc2Br)cc1,0,0.74568826,507 -179467,Cn1c(=O)c2c(nc(SCc3ccc(C(=O)O)cc3)n2C)n(C)c1=O,0,0.05720342,23907 -179482,CC(CCC(=O)O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CC(=O)C12C,0,0.17055103,18835 -179489,COC(=O)C1CN(C(=O)C(C)Oc2ccccc2Cl)c2ccccc2O1,0,0.34961724,7509 -179490,CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,0,0.26783448,11682 -179495,COc1ccc(CCNC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1OC,0,0.4427153,4462 -179496,CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N1CCCCC1,0,0.20259906,16399 -179505,Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1,0,0.31725338,8910 -179508,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(Cl)ccc2O1,0,0.29106563,10258 -179511,CCc1ccc2oc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc(=O)c2c1,0,0.4418519,4482 -179542,COC(=O)c1cc(NC(=O)CC2Oc3ccccc3NC2=O)cc(C(=O)OC)c1,0,0.2741506,11289 -179550,COC(=O)C1CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1,0,0.4385415,4571 -179589,CNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2,0,0.35164663,7417 -179599,COc1ccc(CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1,0,0.22760148,14507 -179602,CN1C(=O)Nc2cccc3cccc1c23,0,0.39527038,5868 -179620,COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccccc2C(=O)O)cc1,0,0.17885001,18193 -179624,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S,0,0.4102824,5396 -179649,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.3216555,8690 -179653,COc1ccc(C(O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.6139629,1514 -179670,COc1cc(OC)c(C2Nc3cccc4cccc(c34)N2)c(OC)c1,0,0.7569467,450 -179676,COc1cccc(NC(=O)c2cnc(SC)nc2C)c1,0,0.3514385,7431 -179695,COC(=O)C1CN(C(=O)COc2ccc(C)cc2)c2ccccc2O1,0,0.20322235,16339 -179698,C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21,0,0.39197806,5970 -179709,Cc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)cc1,0,0.30807185,9353 -179719,COC(CNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C)OC,0,0.24108854,13498 -179730,CCOc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)N(CCOC)CCOC)c(=O)c2c1,0,0.32552746,8507 -179758,CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,0,0.423369,5006 -179769,COC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1,0,0.485289,3456 -179774,O=C(O)c1cc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)ccc1Cl,0,0.41358447,5297 -179777,CC(C)Oc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1,0,0.12340855,22026 -179801,CCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(F)cc(F)cc3Br)c2)CC1,0,0.25390998,12613 -179809,CCN1CSC(=S)N(Cc2ccccc2)C1,1,0.49444064,3264 -179815,COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)C2=S)cc1OC,0,0.11588976,22417 -179826,O=C(Cc1cccs1)NCc1cccc(Cl)c1,0,0.28020382,10943 -179859,Cc1nc(CNS(=O)(=O)c2ccc(Br)cc2)cs1,0,0.3094578,9278 -179865,Cn1c(C(=O)O)c(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,0,0.22607616,14638 -179875,CCOCCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.2277773,14495 -179881,COc1cc(F)c(S(=O)(=O)N2CCOc3ccccc32)cc1OC,0,0.4618826,3973 -179888,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,0,0.28377157,10716 -179889,COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)cc1,0,0.5086698,2995 -179897,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)Nc1ccccc1,0,0.26468658,11895 -179900,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(F)cc1,0,0.40543815,5535 -179901,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.115252145,22445 -179915,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)cc1Cl,0,0.2750794,11241 -179921,CCOc1ccc(NC(=O)Cn2ncc3ccccc32)cc1,0,0.18947612,17383 -179926,CCc1ccccc1-n1nnc(-c2ccccc2)n1,0,0.16239472,19459 -179928,COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1,0,0.32088554,8730 -179947,O=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.13803057,21161 -179953,Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1,0,0.29936802,9827 -179955,CN1C(=O)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(C)C1=O,0,0.58115464,1861 -179961,CCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O,0,0.28201842,10832 -179969,CCCCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21,0,0.32195717,8678 -179975,CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F,1,0.48534152,3455 -179977,CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.25407943,12596 -179993,CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.31803703,8862 -180003,O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccccc1F,0,0.102427654,22970 -180025,CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccccc1,0,0.43515986,4674 -180029,COc1ccc(-c2cn[nH]c2-c2ccc(O)cc2O)cc1OC,0,0.830649,202 -180031,COc1ccccc1-c1cnn2c(NC3CCCC3)cc(C)nc12,0,0.51034045,2966 -180053,CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.19580652,16907 -180071,Cc1cccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)n[nH]2)c1,0,0.7182021,663 -180074,O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccc(Cl)cc2Cl)c1=O)CCCC3,0,0.41839337,5162 -180075,CCn1cc(C(=O)N[C@H](C(=O)NCCCO)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.15629709,19899 -180089,Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.22539212,14680 -180114,CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3,0,0.09189535,23320 -180121,CCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,0,0.2227103,14889 -180132,CCC(=O)NN1CCc2cc3ccc(C)cc3nc21,0,0.37378478,6567 -180151,O=Cc1ccccc1OCCN1CCCC1=O,0,0.42346781,5003 -180154,CC1CCc2sc3c(c2C1)c(=O)n(CC(=O)O)c(=O)n3Cc1ccc(Cl)cc1,0,0.33924878,7942 -180158,CCC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.20247217,16413 -180186,COCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.124919794,21954 -180188,COCCNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3,0,0.2816994,10850 -180196,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(F)c1,0,0.17938846,18160 -180197,COc1ccc(C2NC(=O)C(=O)/C2=C(\O)c2ccc(Cl)cc2)cc1OC,0,0.537243,2526 -180200,COc1ccc(OC)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1,0,0.58474606,1816 -180207,COc1ccc(-n2ncc3c(=O)n(CC(=O)NC(C)(C)C)cnc32)cc1,0,0.19485408,16971 -180208,COc1cccc(C2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2O)c1,0,0.21973139,15109 -180217,CC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.1947715,16983 -180218,COc1ccccc1N1C(=O)c2ccccc2NC1c1ccc(O)cc1,0,0.7047229,738 -180223,COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1,0,0.5339747,2576 -180234,CC1=NN(C(N)=S)C(=O)C1N=Nc1cc(Cl)ccc1Cl,0,0.4524372,4192 -180241,COC(=O)C1(C)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.2465855,13101 -180258,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(Br)cc1,0,0.22255601,14900 -180265,Cc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1,0,0.44608685,4373 -180301,Cc1cc(C)c2c(N)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2n1,0,0.74183565,525 -180327,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1,0,0.5921322,1741 -180352,CCOc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,0,0.23296411,14106 -180356,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3548133,7299 -180361,CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1,0,0.15849496,19756 -180362,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1,1,0.5724581,1970 -180365,CC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,0,0.34658846,7620 -180368,COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccccc3)s2)ccc1O,0,0.65268195,1137 -180386,CN(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1,0,0.19974181,16636 -180407,O=C(Nc1ccccc1O)c1cc2cc(Br)ccc2oc1=O,0,0.55918926,2171 -180409,CC(=O)Nc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,0,0.54295033,2432 -180421,COc1cc(/C=N/NC(=O)c2ccncc2)c([N+](=O)[O-])cc1OC,0,0.60803545,1571 -180424,O=C1NC(=Nc2cccc(O)c2)S/C1=C\c1cccc([N+](=O)[O-])c1,0,0.69184583,825 -180425,Nc1nnnn1/N=C/c1cc(Cl)ccc1O,0,0.47243538,3732 -180434,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc(F)cc1,0,0.2851656,10624 -180443,CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccccc1F,0,0.17328626,18620 -180446,O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1,0,0.11838505,22284 -180450,O=C(NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1,0,0.36241528,7014 -180461,CCCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N,0,0.22403356,14780 -180477,COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1,0,0.23298036,14101 -180480,CC(=O)NN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=S,0,0.48992172,3359 -180496,O=C(Cc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O,1,0.842009,164 -180512,O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1,0,0.34404215,7727 -180517,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(F)cc1,0,0.2949242,10058 -180523,COc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1O,0,0.59707326,1679 -180524,O=C(NC(=O)c1ccccc1)Nc1ccccc1O,0,0.20377171,16296 -180525,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(/O)c1ccccc1,0,0.16036123,19604 -180530,Cc1ccc(-n2c(SCC(=O)N(C)C)nnc2-c2ccco2)cc1,0,0.18517034,17695 -180543,COc1ccc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1,0,0.805487,272 -180555,CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O,0,0.8138926,245 -180570,COc1ccccc1-c1nc2ccccc2c(=O)n1O,0,0.5395199,2488 -180571,Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(OC(C)C)n1,0,0.38975653,6054 -180597,O=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.25906315,12235 -180612,COc1ccc2c(c1)CCc1cn[nH]c1-2,0,0.49349067,3282 -180614,O=C(CSc1ccc(F)cc1)N1CCOCC1,0,0.1233335,22031 -180660,CNC(=O)c1cc(C(=O)c2ccc(F)cc2C(F)(F)F)c[nH]1,0,0.24446246,13270 -180663,COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.22366272,14809 -180666,O=C(Nc1ccccc1)OCCNC(=O)c1cccc(Br)c1,0,0.23900579,13632 -180671,Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1,0,0.22014913,15085 -180683,N#Cc1ccc(Oc2cnccn2)cc1,0,0.21174072,15695 -180704,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1,0,0.10774029,22764 -180707,COC(=O)c1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1,0,0.47569525,3647 -180715,O=C(CC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl,0,0.39163482,5988 -180730,Nc1ccc(S(=O)(=O)c2ccccc2)nc1,0,0.3561454,7240 -180738,Cc1cc(C)c(S(=O)(=O)c2c(C)ccc(Cl)c2C)c(=O)[nH]1,0,0.45790544,4061 -180746,Cc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1,0,0.2452524,13211 -180760,O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1,0,0.3388576,7951 -180762,O=C(O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F,0,0.20332947,16331 -180766,Cc1nn2cnnc2c(C)c1Cc1c(F)cccc1Cl,0,0.18420832,17788 -180773,Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1,0,0.37177292,6647 -180779,NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17426261,18550 -180813,Cc1cc(C)c(S(=O)(=O)c2ccccc2C(C)C)c(=O)[nH]1,0,0.39070806,6019 -180833,O=C(c1ccccc1)C(O)C(c1ccccc1)N1CCOCC1,0,0.26798147,11670 -180862,CNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1,0,0.44641927,4365 -180866,Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(=O)[nH]1,0,0.35418978,7322 -180873,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1cccc(F)c1,0,0.3907548,6018 -180891,CC(=O)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1,0,0.35882825,7133 -180901,CN(C)c1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N,0,0.67768186,931 -180918,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1,0,0.2689241,11615 -180921,C#CCn1ccc(O)c(Cc2ccccc2)c1=O,0,0.26360643,11955 -180945,O=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1,0,0.44785216,4323 -180961,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl,0,0.23342907,14072 -180962,COc1ccc(NCCC(O)c2ccc(Cl)cc2)cc1,0,0.43406805,4703 -180977,COc1ccc(C(CC(=O)N2CCN(C)CC2)NC(=O)C(F)(F)F)cc1,0,0.1464145,20593 -180980,COC(=O)C(C(=O)OC)C(CC(=O)c1ccc(C)cc1)c1cc(OC)c(OC)c(OC)c1,0,0.27986926,10966 -181027,COc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1,0,0.19720666,16819 -181059,COCc1cc(NCc2ccc(Cl)cc2)nc(C)n1,0,0.39326733,5928 -181068,N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O,0,0.422205,5052 -181119,CCOC(CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O)OCC,0,0.34058905,7890 -181148,O=C(Nc1ccc(F)cc1)C1COc2ccccc2O1,0,0.26973468,11563 -181177,CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.30706134,9390 -181192,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,0,0.1185942,22272 -181199,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(O)cc1,0,0.44841638,4307 -181203,Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1,0,0.4129969,5309 -181242,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F,0,0.40766254,5481 -181246,O=C1Nc2ccc(Br)cc2C1(O)c1ccccc1,0,0.65061134,1159 -181310,Cc1cccc(-c2cnn(-c3ccccc3)c2N)c1,1,0.48889333,3383 -181334,Cc1cc(N2CCN(C)CC2)nc2ccccc12,0,0.38032892,6350 -181337,Cc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1,0,0.15377018,20080 -181348,CC(C)Nc1nc(-c2cccnc2)nc(-c2ccc(Cl)cc2)c1C#N,0,0.7110837,699 -181351,O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O,0,0.1901724,17341 -181360,Cc1snc(SCc2ccc(Cl)cc2)c1C#N,0,0.47347277,3702 -181375,CCn1c(-c2ccc[nH]c2=O)nc2ccccc21,0,0.32261437,8637 -181389,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.19715999,16822 -181394,Fc1cccc(F)c1-c1nc(-c2ccncc2)no1,0,0.118545614,22275 -181398,Nc1[nH]ncc1S(=O)(=O)c1ccccc1,0,0.30920985,9291 -181405,CC1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1c(F)cccc1F,0,0.26236558,12031 -181421,Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3ccccc3F)c2cc1C,0,0.5866923,1797 -181449,O=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,0.17136775,18778 -181465,COc1cc(C(=O)NCCSc2ccc(Cl)cc2)cc(OC)c1OC,0,0.4180106,5171 -181466,COc1ccc(N2CCN(CC(=O)c3ccccc3)CC2)cc1,0,0.2180742,15224 -181468,COCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC,0,0.46860945,3816 -181471,COC(=O)c1ccccc1CSc1nsc(C)c1C#N,0,0.41071486,5379 -181500,CN=C(Nc1cccnc1)c1ccccc1,0,0.28045,10925 -181505,Clc1ccc2[nH]c3c(c2c1)CNCC3,0,0.47600725,3644 -181506,COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC,1,0.9244668,43 -181516,CC1SC(=S)N(c2ccc(N(C)C)cc2)C1=O,0,0.1696473,18902 -181522,COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCOC(C)C)c1,0,0.4044226,5566 -181531,N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=S,0,0.6929852,818 -181540,Cc1cc(Br)c2c(c1)C1(OCCO1)C(=O)N2,0,0.43151835,4787 -181547,CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.4923971,3302 -181550,COc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC,0,0.5377046,2514 -181551,Cc1cc(-c2nc(-c3ccncc3)no2)ccc1[N+](=O)[O-],0,0.22934791,14360 -181553,O=c1c([N+](=O)[O-])c(O)c2ccccc2n1Cc1ccccc1,0,0.47609115,3643 -181567,COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1,0,0.27533236,11225 -181578,COc1cc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2cc1OC,0,0.4039843,5580 -181597,COc1ccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)cc1,0,0.33801126,7980 -181601,CCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2nsnc12,0,0.20843543,15944 -181602,COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1OC,0,0.38842568,6089 -181630,CCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1F,0,0.44414276,4435 -181633,CCCC(=O)Nc1nn(CC(C)C)c2nc3cc(C)ccc3cc12,0,0.7759873,371 -181642,Cc1nc(C(=O)NCCO)cc2c1[nH]c1ccccc12,0,0.5313301,2616 -181649,O=C(O)[C@@H]1CC(O)CN1C(=O)CCc1c[nH]c2ccccc12,0,0.13376035,21428 -181664,CN(C)c1ccc(C(=S)N2CCCC2)cc1Br,0,0.24153711,13468 -181707,CC(c1ccccc1)c1nnc(NC(=O)Nc2ccccc2F)s1,0,0.3914322,5990 -181714,CCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.17387813,18586 -181715,O=C1CC(c2ccc3c(c2)OCCO3)Oc2ccc([N+](=O)[O-])cc21,0,0.4810257,3554 -181728,Cn1c(O)c(/C=C2\C=c3ccccc3=NC2=O)c(=O)n(C)c1=O,0,0.27238888,11404 -181748,CCCn1c2ccccc2c2cnn(CC(=O)O)c(=O)c21,0,0.10186779,22999 -181755,COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21,0,0.4950965,3253 -181768,C=CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,0,0.42542118,4950 -181769,CCCc1nc(SCC(=O)O)c2sc(=S)n(-c3ccccc3)c2n1,0,0.24972841,12879 -181774,Oc1cccc(/C=N/N2CCCCC2)c1O,0,0.54634297,2369 -181779,CCOC(=O)CC(NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccc(OC)cc1,0,0.31142768,9186 -181784,Cc1cc2oc(=O)c(CC(=O)NCCCN(C)C)c(C)c2c2occ(C(C)(C)C)c12,1,0.7495679,492 -181803,O=c1[nH]cnc2c1cnn2Cc1ccccc1Cl,0,0.24059118,13522 -181817,COc1ccc(Nc2nc(N)c(C(=O)c3ccc(F)cc3)s2)cc1,1,0.7989651,291 -181827,COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc(OC)c1O,0,0.64678425,1182 -181834,Cc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1,0,0.5099762,2972 -181836,Cc1cc(C)cc(OCC(=O)NC(C)c2ccccc2)c1,0,0.27017304,11533 -181845,COCCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.25728706,12361 -181857,O=C(C(=O)N1CCCC1)c1c[nH]c2ccccc12,0,0.20546483,16165 -181862,O=C(O)CC(NC(=O)CCc1ccccc1)c1ccc(Cl)cc1,0,0.15687416,19862 -181880,COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2,0,0.77377635,379 -181882,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1OC,0,0.24203752,13429 -181888,COc1ccccc1OC(=O)Nc1ccc(Cl)cc1,0,0.31273252,9125 -181890,COc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1OC(C)=O,0,0.7221382,631 -181891,COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCOCC1,0,0.2304516,14284 -181895,CCCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1C,0,0.34768993,7579 -181907,Cc1cc(C)nc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)n1,0,0.45146424,4221 -181908,CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCCC(=O)O)nc2N1,0,0.21021459,15811 -181921,Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O,0,0.5321786,2604 -181932,O=C(NCCO)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.75466305,460 -181939,CC(=O)NN1CCc2cc3ccc(C)cc3nc21,0,0.4313196,4791 -181945,CCOC(CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C)OCC,0,0.21818978,15216 -181948,CCCN(CCC)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C,0,0.21923922,15144 -181957,COc1ccccc1CCn1c(N)cc(=O)[nH]c1=O,0,0.32105073,8720 -181960,CCOC(=O)N1CCN(C(=O)c2cc3cc(OC)c(OC)cc3[nH]2)CC1,0,0.22554353,14669 -181964,COc1ccc2c(c1)c(=O)oc1c(C)c(OCc3ccc(C(=O)O)cc3)ccc12,0,0.3538664,7335 -181974,COc1ccc(Cl)cc1Nc1nnc(-c2ccncc2)s1,0,0.6326208,1317 -181983,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCO,0,0.17725953,18312 -181988,COc1ccc(/C=N/NC(=O)c2ccncc2)c(OC)c1,0,0.47431284,3679 -181995,COc1ccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)[nH]c2c1,0,0.43636465,4630 -182013,COC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,0,0.24349332,13335 -182022,COc1ccc(C(CC(=O)N2CCCC2)C(C)C)cc1,0,0.19215833,17193 -182037,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(F)c(F)c1,0,0.152677,20161 -182038,O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.22218749,14934 -182055,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1c(F)cccc1Cl,0,0.4287676,4850 -182076,COc1cccc(C(=O)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1,1,0.78778917,325 -182082,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1,0,0.33532643,8084 -182121,Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.13264239,21501 -182127,Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S,0,0.36843088,6773 -182130,CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NNC(=O)CCC(=O)O)cc12,0,0.13016705,21658 -182131,N/C(=N\[N+](=O)[O-])N1CCN(C(=O)Oc2ccccc2)CC1,0,0.2926844,10178 -182138,CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.18029115,18090 -182152,C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.3111249,9199 -182154,Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)O)c1,0,0.36251423,7010 -182184,O=C(NCCc1ccc(Cl)cc1)C1CCCO1,0,0.20717262,16032 -182189,CCCCOc1ccc(C2=CSC3=NCCN23)cc1[N+](=O)[O-],0,0.16598807,19187 -182190,O=C(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.21827817,15209 -182197,CC(=O)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.30178756,9686 -182209,COc1ccc(N(C)C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.4740893,3685 -182219,CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.25403878,12599 -182225,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12,0,0.21672954,15317 -182265,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccc(F)cc1,0,0.4277802,4881 -182267,Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.18587632,17641 -182274,CCCCN(CC)CCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.15971115,19671 -182280,CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1,0,0.58458024,1820 -182287,NC(=O)c1sc2nc(-c3cccs3)ccc2c1N,0,0.67259717,982 -182292,O=c1c2ccccc2oc2cc(OCc3cccc(F)c3)cc(O)c12,0,0.5853309,1810 -182303,COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1,0,0.30890614,9309 -182320,O=C(NCCCO)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1,0,0.74368346,519 -182329,Cc1ccc2nc(N3CCN(CCO)CC3)nc(-c3ccccc3)c2c1,1,0.680696,907 -182335,CCCN1Cc2cccc(C(=O)NCCc3ccccc3)c2C1=O,0,0.26795897,11676 -182338,Cc1ccc(/C=C2\Oc3cc(OCC(=O)NN)ccc3C2=O)o1,0,0.47817877,3613 -182354,Cc1cc(N(C)N)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0,0.3479767,7567 -182360,COC(=O)c1ccccc1OC(=O)c1cc2ccccc2oc1=O,0,0.4881316,3394 -182362,NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.118872896,22260 -182363,Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C,0,0.2274002,14526 -182382,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC,1,0.673476,972 -182404,CCC(C)NC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1,0,0.319378,8806 -182420,CCN(CC)CCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.30652177,9423 -182437,O=C(O)CSc1nc2ccccc2nc1Cc1ccccc1F,0,0.23528615,13910 -182448,Cc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,0,0.30188084,9682 -182453,CN(C)N1C(N)=C(C#N)C(c2ccccc2F)C2=C1CC(C)(C)CC2=O,0,0.16364072,19361 -182474,COc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1,0,0.6541642,1118 -182497,CC(C)(CO)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.1387407,21115 -182504,COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1,0,0.16875295,18967 -182517,COc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)c(OC)c1,0,0.6936116,810 -182535,COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1,0,0.4346541,4686 -182536,COc1ccccc1N=Nc1c(C)n[nH]c1C,0,0.45500872,4124 -182546,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CC(C)C)CCC1=O,0,0.1369534,21222 -182558,CN1CCC(=O)N(CCN=[N+]=[N-])CC1,0,0.1566731,19878 -182567,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O,0,0.15800196,19789 -182581,O=C1CCN(Cc2ccc(Br)cc2)CCN1CCO,0,0.1658929,19194 -182582,CC(C)C[C@@H](CO)N1CCN(CC(C)C)CCC1=O,0,0.163489,19368 -182593,[N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O,0,0.14496325,20702 -182603,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1[C@H](CO)c1ccccc1,0,0.19837402,16742 -182616,CN1CCC(=O)N(CCSc2ccccc2)CC1,0,0.12057925,22193 -182624,COc1cc2oc3ccccc3c(=O)c2cc1OC,0,0.72323006,627 -182632,O=C1CCN(Cc2ccc(Br)cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.2584487,12278 -182640,Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12,0,0.32225415,8655 -182644,O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1,0,0.29241562,10196 -182651,CC(C)C[C@@H](CO)N1CCN(CCCc2ccccc2)CCC1=O,0,0.16518804,19250 -182668,[N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O,0,0.15110251,20282 -182696,CCOC(=O)/C=C/c1ccc2oc3ccccc3c(=O)c2c1,0,0.51897687,2804 -182699,NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1,0,0.6615063,1063 -182726,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C,0,0.29101336,10261 -182738,CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1,0,0.21542875,15411 -182740,CCc1ccc(NC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.29097328,10265 -182752,CC(C)CC(NC(=O)C1CCCCC1)C(=O)NC(C)c1ccccc1,0,0.19233365,17171 -182754,O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2)nc2ccccc12,0,0.7705338,393 -182755,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccccc2)cc1,0,0.24803673,13003 -182757,COc1ccc(N(CC(=O)N/N=C/c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.5448699,2395 -182764,Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1C,0,0.3633757,6976 -182768,Cc1ccc(C(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccs2)cc1,0,0.4646965,3904 -182789,O=C(O)c1cc(NS(=O)(=O)c2cccc3nsnc23)cc(C(=O)O)c1,0,0.12292325,22052 -182793,O=C(NCCCN1CCCC1)Nc1ccc(F)cc1,0,0.23614295,13851 -182823,COCCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12,0,0.54750717,2344 -182834,Cc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.26487952,11884 -182846,CC(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.2182615,15210 -182847,CCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC,0,0.40917787,5427 -182857,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1,0,0.43682417,4618 -182870,CCC(CC)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1,0,0.40102357,5672 -182871,CCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O,0,0.5463206,2370 -182876,Cc1cccc(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.54630727,2371 -182881,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1,0,0.20404622,16271 -182887,COc1ccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc2c1,0,0.54684544,2358 -182899,CCN(CC)S(=O)(=O)c1cccc(N=Nc2sc(N)nc2C)c1,0,0.3634531,6969 -182902,Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1,0,0.2553564,12497 -182903,Cc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1,0,0.49944398,3170 -182905,COc1cc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br,0,0.23431645,13988 -182925,CCN(CC)CCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O,0,0.1062347,22823 -182933,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,0,0.10154961,23018 -182964,O=C1CCC([N+](=O)[O-])C(c2ccc(F)c(Br)c2)N1,0,0.20263313,16396 -182979,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCC(OC)OC)o2)cc1,0,0.20425573,16254 -182981,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC(OC)OC)o1,0,0.14479478,20714 -182992,COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1)OC,0,0.20425573,16255 -182993,COc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.56851184,2021 -182996,O=C(Nc1ccccn1)Nc1ccccc1[N+](=O)[O-],0,0.29758412,9914 -182997,CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.5686885,2018 -182999,COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1,0,0.57978624,1876 -183007,CCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,0,0.32215714,8664 -183016,CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC,0,0.20440404,16241 -183020,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,0,0.44389144,4440 -183024,O=C(O)CCN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(CCC(=O)O)C(=O)C31,0,0.1812299,18021 -183026,COc1ccc(C2SCC(=O)N2c2ccccc2)cc1,0,0.29531732,10035 -183032,CCn1c(=O)c2cc(C(=O)NCCOC)sc2c2ccccc21,0,0.4053526,5539 -183039,COc1ccccc1C(=O)Nn1c(C)nc2ccccc2c1=O,0,0.44364312,4444 -183040,COc1cc(NC(=O)CCn2c(=S)oc3ccccc32)cc(OC)c1OC,0,0.41660905,5218 -183058,Cc1ccc(C)c(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.6227141,1417 -183060,COc1ccccc1NC(=O)c1cc2cc(Br)ccc2oc1=N,0,0.6533883,1126 -183082,Cc1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1C,0,0.6587762,1085 -183128,C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.3042186,9542 -183137,COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O,0,0.15116526,20277 -183156,CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.20201048,16452 -183169,O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1,0,0.18444079,17767 -183204,COc1ccc(Nc2cc(C)c3cc([N+](=O)[O-])ccc3n2)cc1,0,0.7846718,340 -183205,O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F,0,0.29871398,9853 -183206,CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O,0,0.24578236,13164 -183227,CC1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)coc23)C1,0,0.4537472,4160 -183237,CCc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.20151149,16487 -183262,COCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C,0,0.20359138,16308 -183280,Cn1c(CNc2ccc(O)cc2)nc2ccccc21,0,0.496649,3226 -183282,CCOC(=O)Cc1csc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)n1,0,0.115945876,22413 -183283,COc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1,0,0.6183099,1463 -183291,CCOC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,0,0.14107934,20969 -183302,CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCCc1ccccc1,0,0.23894376,13639 -183309,COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1,1,0.63693833,1277 -183311,CC(=O)Nc1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1,0,0.24392582,13305 -183326,O=C(CN1CCc2ccccc2C1)Nc1ccc(OC(F)(F)F)cc1,0,0.21709912,15292 -183348,CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,0,0.26761538,11696 -183363,Cc1ccc(O)c(NS(=O)(=O)c2cccc3nsnc23)c1,0,0.49752313,3207 -183366,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,0,0.11228986,22570 -183370,Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.16688706,19113 -183380,Cn1c(/C=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c(=O)n(C)c1=O,1,0.5262711,2682 -183388,Cn1c(/C=C/c2ccc(Cl)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O,0,0.4808933,3556 -183398,CCN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.44675577,4356 -183425,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)cc1,0,0.4477238,4331 -183428,O=C(Nn1cnc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.56167924,2131 -183456,CCCC(=O)NC(c1ccc(OC)cc1)c1c(O)ccc2ccccc12,1,0.7128663,687 -183463,CC1=CCC2C(=O)N(c3cccc(C(=O)NC(C)c4ccccc4)c3)C(=O)C2C1,0,0.12901857,21734 -183484,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCC(C)C)cc3C2=O)CC1,0,0.19258948,17145 -183485,CCCCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1,0,0.6522597,1140 -183490,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1,0,0.35516188,7278 -183492,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc1OC,0,0.118954815,22254 -183494,CN1CCN(CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,0,0.2503656,12831 -183501,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CC(C)(C)CC2=O,0,0.19857633,16729 -183504,CCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C)c1,0,0.17122969,18786 -183514,COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1,0,0.66995627,1004 -183520,CCCCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C,0,0.21985175,15101 -183526,COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.29886192,9847 -183532,C=CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC,0,0.499715,3163 -183547,Cc1ccc(CCN2CC(C(=O)NCCC(C)C)CC2=O)cc1,0,0.14516312,20685 -183549,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccc(OC)cc1OC,0,0.39084122,6015 -183553,O=C(NCCc1ccccc1)C1CCC(=O)N1CCc1ccccc1,0,0.18113786,18027 -183556,CCN1C(=O)N(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccccc21,0,0.22194278,14950 -183571,COCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O,0,0.17747161,18298 -183578,CC(C)(C)Cc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.23628822,13838 -183587,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1ccc(F)cc1F,0,0.18329875,17856 -183592,Cc1cccc(C)c1NC(=O)N1CC(C)OC(C)C1,0,0.22029185,15072 -183606,COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1,0,0.25866842,12266 -183607,Cc1ccc(C)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1,0,0.4429883,4456 -183644,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.41944358,5138 -183653,O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccccc1Cl,0,0.23387894,14029 -183657,CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccccc1OC,0,0.3498043,7505 -183661,CC(C)NC(=O)c1ccc(CSCc2ccccc2Cl)o1,0,0.22051084,15055 -183664,COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1OC,0,0.62759507,1375 -183676,COc1ccccc1C(O)(C(=O)N(NC(C)=O)c1ccccc1)c1ccccc1OC,0,0.3748788,6539 -183683,COc1ccc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC,0,0.32401624,8567 -183684,CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(N(C)C)cc2)cc1S(=O)(=O)NC,0,0.12621906,21879 -183686,COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1,0,0.34375674,7747 -183699,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F,0,0.18288629,17887 -183706,Oc1ccc2c(c1)c1c3n2CCNC3CCC1,0,0.29711515,9943 -183709,O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.32994086,8311 -183710,Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,0,0.7880128,323 -183711,OCC(CO)(CO)NCC(O)CN1c2ccccc2Sc2ccccc21,0,0.33500907,8101 -183731,COc1cccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)c1,0,0.32736126,8421 -183734,CSc1ncccc1C(=O)NC1CCCCCCC1,0,0.23449008,13978 -183735,CCOCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.16071524,19580 -183736,CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.22551243,14672 -183764,CC(C)CCNC(=O)C1CCC(=O)N1CCc1ccccc1,0,0.1272319,21827 -183768,CC(C)CCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.20036957,16576 -183782,CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3OC)CC2)cc1,0,0.12617213,21884 -183790,COc1cccc(Nc2ccc(C(=O)O)cc2N)c1,0,0.20487967,16209 -183791,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,0,0.11639577,22384 -183798,Cc1[nH]c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2c1C,0,0.55876374,2179 -183807,Cc1ccc(CNC(=O)C2CCC(=O)N2C(C)C)cc1,0,0.16656417,19143 -183822,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC)cc21,0,0.63010484,1347 -183833,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O,0,0.22115238,15012 -183838,CCCCN(C)CCNC(=O)CCn1nc(-c2ccc(C)cc2)ccc1=O,0,0.12703806,21836 -183878,O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1,0,0.19508651,16955 -183894,COc1ccc(CCNCc2cc3ccc(C)cc3[nH]c2=O)cc1OC,0,0.5579273,2195 -183910,COc1ccc(NC(=O)c2cc(C)no2)cc1,0,0.30199397,9674 -183922,COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1,0,0.4929183,3293 -183949,NNC(=O)c1ccc(COc2ccc(Br)cc2)o1,0,0.3555544,7263 -183953,COc1ccccc1-n1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1,0,0.65984637,1077 -183990,CCOc1ccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)cc1,0,0.30903292,9299 -184004,CCn1ncc(Br)c1C(=O)Nc1ccccc1C(F)(F)F,0,0.2429443,13373 -184017,Cc1ccc(N(C)S(=O)(=O)c2csc(C(N)=O)c2)cc1C,0,0.4378517,4594 -184037,CC(=O)Nc1nc(C)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)s1,0,0.61812353,1468 -184045,Cc1ccc2c(c1)/C(=C/c1ccc(F)cc1)C(=O)N2,0,0.7962148,297 -184049,CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.46543434,3885 -184057,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.117385365,22330 -184062,COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(F)c1)CC2,0,0.34910506,7531 -184066,COc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1,0,0.38488287,6196 -184076,CC1(C(=O)O)CCC(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)C1(C)C,0,0.16708457,19099 -184081,CC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3,0,0.3062733,9442 -184082,CC(=O)Nc1ccc(NC(=O)CC(C)n2ccnc2)cc1,0,0.19895692,16703 -184086,COc1ccc(-n2cc(-c3ccccc3)c3c(NCCOCCO)ncnc32)cc1,0,0.5448588,2396 -184088,CC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1,0,0.22185533,14959 -184089,NC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21,0,0.21685363,15305 -184114,C=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1,0,0.30320653,9595 -184134,Nc1n[nH]c(N)c1N=Nc1ccccc1F,0,0.41550347,5249 -184138,CCOc1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1OC,0,0.48216876,3535 -184148,CCOC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.24286765,13379 -184161,Cc1ccc(C)c(-c2ccc(=O)n(Cc3cccc(Br)c3)n2)c1,0,0.4227709,5029 -184163,Cc1cc(C)cc(N2C(=O)C3CCCN3C2=S)c1,0,0.28620532,10554 -184172,Cc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(C)cc2)cc1,0,0.14527336,20676 -184174,COCCNC(=O)CCn1nc(-c2ccc(C)cc2)ccc1=O,0,0.14699848,20566 -184175,C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl,0,0.4751696,3660 -184186,COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)c(O)c([N+](=O)[O-])c1,0,0.24359412,13330 -184193,Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)cc1C,0,0.16372424,19357 -184194,COc1ccccc1-n1c(SCC(=O)O)nc2c(sc(=S)n2-c2ccccc2C)c1=O,0,0.36972976,6722 -184198,CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2C)c(=O)[nH]1,0,0.17328283,18621 -184213,COC(=O)c1ccc(COc2ccc(C)c(C)c2)o1,0,0.26802328,11665 -184233,CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCOC,0,0.13790824,21168 -184235,COC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.15859507,19750 -184243,CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O,0,0.12257349,22071 -184246,Cc1ccc(C)c(Oc2coc3cc(O)ccc3c2=O)c1,0,0.40700075,5499 -184275,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCOC,0,0.1289413,21742 -184290,COc1ccccc1CNC(=O)c1nccnc1CO,0,0.10906907,22700 -184293,CCc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1,0,0.3427238,7793 -184294,CC(=O)c1ccc(NC(=O)c2onc(C)c2Cl)cc1,0,0.3340272,8144 -184304,NC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.16974612,18893 -184305,COC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)C)N1,0,0.3033459,9588 -184333,COc1ccc(/C=N/NC(=O)c2cccnc2)c2ccccc12,0,0.675207,953 -184350,CC1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2S1,0,0.43161306,4785 -184355,CCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.08627947,23466 -184356,COc1cccc(/C=N/Nc2c(Cl)cncc2Cl)c1O,0,0.85632384,132 -184357,COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1COc1ccc(C(=O)OCC(C)C)cc1,0,0.75852114,437 -184358,COc1ccc(C2SCC(=O)N2c2ccc(F)cc2)cc1,0,0.39895415,5735 -184366,Oc1[nH]c2ccccc2c1N=Nc1cccc(Cl)c1,0,0.61553735,1491 -184400,O=P(O)(O)Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1,0,0.31876072,8828 -184431,COc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1,0,0.21318236,15590 -184445,CC(C)CNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.15981795,19664 -184450,CCN(CC)CCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.2903768,10302 -184504,CCc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)cc1,0,0.46284017,3948 -184519,C#CCn1c2ccccc2c2nc3ccccc3nc21,0,0.731733,580 -184535,CC1C(=O)C(C)C(c2ccc(O)cc2)NC1c1ccc(O)cc1,0,0.48522788,3460 -184540,COc1ccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c(OC)c1,0,0.5496261,2314 -184543,CCN(CC)C(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.16256677,19447 -184546,CCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.29768977,9907 -184548,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1F,0,0.5093868,2981 -184549,N#Cc1c(-c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]c1=O,0,0.44015843,4531 -184557,CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,0,0.34298855,7784 -184558,CC(=O)c1ccccc1OCC(O)Cn1ccnc1,0,0.17625949,18409 -184560,CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O,0,0.091207765,23339 -184568,O=C(O)c1ccc(Cn2cnc3cccnc32)cc1,0,0.14550139,20659 -184576,Cc1cc(C)c(NC(=O)CN2CCCCCC2)c(C)c1,0,0.2039488,16278 -184579,CCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1,0,0.44831195,4310 -184583,Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.24680379,13083 -184589,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)cc1)CC(=O)N2,0,0.41272727,5318 -184598,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)NC(C)(C)C,0,0.4218588,5067 -184601,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,0,0.38669673,6142 -184611,COCCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1,0,0.5210381,2763 -184615,CCc1ccc(NC(=S)N(CCOC)C2CCN(C(C)=O)CC2)cc1,0,0.21248978,15643 -184626,Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,0,0.22712797,14557 -184629,O=C(NNC(=O)c1ccncc1)c1ccccc1,0,0.25289834,12676 -184637,Cc1ccc(NC(=O)CCOc2ccccc2)cc1,0,0.23939364,13596 -184641,COc1ccc(CN2CC(=O)N(c3cc(Cl)ccc3OC)C2=S)cc1OC,0,0.32203954,8670 -184643,Cc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1,0,0.2607974,12132 -184664,CCCSCCCNC(=O)c1ccc(C)c(NC(=O)C2=C(C)OCCS2)c1,0,0.2869713,10507 -184679,COc1ccc(CCNC(=O)CC(Cc2ccc(C)cc2)C(=O)O)cc1OC,0,0.118321486,22288 -184696,O=C(NCCc1ccccc1)C1CCC(=O)N1C1CCCC1,0,0.14410976,20769 -184705,CCN1C(=O)C2CCCCN2c2ccc(C(=O)NCCOC)cc21,0,0.14891256,20417 -184707,COc1ccc(CCNC(=O)Nc2cccs2)c(OC)c1,0,0.24662746,13094 -184717,COc1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1,0,0.4235203,5000 -184721,Cc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)CC2)cc1,0,0.20080185,16546 -184754,CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1,0,0.17952442,18151 -184765,CCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccnc1,0,0.31550547,8991 -184767,O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccc(F)c1,0,0.5120436,2929 -184791,O=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1,0,0.6317361,1328 -184798,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,0,0.3879448,6105 -184804,COc1ccc(Cn2c(CCC(=O)NCCC(C)C)nc3ncccc3c2=O)cc1,0,0.2763356,11154 -184808,Nc1cc(N2CCCCCC2)c2nonc2c1[N+](=O)[O-],0,0.36094254,7057 -184813,CCOCCCNC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccc(OC)c(OC)c3)nc2c1,0,0.742724,523 -184853,Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)c1,0,0.15276945,20156 -184880,CCCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,0,0.23933835,13600 -184882,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(C)=O)ccc21,0,0.29785064,9893 -184896,Cc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1F,0,0.4172519,5200 -184902,COCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Oc2ccc(C(C)(C)C)cc21,0,0.59527606,1691 -184916,CCOc1ccc(C=NCC(O)c2ccccc2)cc1,0,0.35075766,7452 -184928,COc1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.24398454,13302 -184949,N#CCN(N=Nc1ccccc1)c1ccccc1,0,0.44658005,4361 -184973,Cc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1C,0,0.28406596,10698 -184981,COC(=O)C(NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12)C(C)C,0,0.04658262,23950 -184996,CCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,0,0.25051424,12821 -185006,COc1ccc(CNC(=O)CCSCc2cccc(F)c2)cc1,0,0.14984006,20354 -185012,COc1ccc(CCNC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1,0,0.27748013,11087 -185033,O=c1c(NCCc2ccccc2)c(-c2ccccc2)c1=O,0,0.596301,1684 -185034,CCOC(=O)C(C)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.35306618,7361 -185039,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cc(C)cc(C)c1,0,0.4454949,4388 -185048,COCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.09530963,23233 -185055,CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.20791602,15975 -185060,CCc1nc(NC(=O)Cc2csc(C)n2)sc1C(=O)OC,0,0.32735977,8422 -185065,Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1F,0,0.5066312,3034 -185081,COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1,0,0.4392324,4554 -185089,CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.35618606,7236 -185091,CSCCC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.079231754,23616 -185093,CCOC(=O)c1nc(Nc2cc(Cl)ccc2OC)c2ccccc2n1,0,0.57272506,1964 -185100,CS(=O)(=O)CCC(C(=O)O)N1C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2C1=O,0,0.25302166,12667 -185101,Cc1ccc2[nH]c(C)c(CCN(Cc3cccnc3)C(=S)NC(C)(C)C)c2c1,0,0.42111126,5091 -185102,CCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1,0,0.45019042,4261 -185104,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,0,0.17225115,18707 -185131,CC(=O)c1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1,0,0.20340917,16321 -185132,O=C(CCCC(=O)c1ccccc1)NCCc1ccccc1F,0,0.14514692,20686 -185135,CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21,0,0.39037254,6032 -185136,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.18376707,17825 -185147,C=CCNC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1,0,0.21985975,15100 -185154,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12,0,0.14348671,20809 -185169,COc1cc(Nc2c3ccccc3nc3ccccc23)cc(OC)c1OC,1,0.88056874,93 -185199,CCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12,0,0.3484407,7551 -185206,O=C(Cc1cccs1)NCc1cc(Cl)cc(Cl)c1,0,0.36568442,6885 -185219,FC(F)(F)c1ccc(NC2=NCCCS2)cc1,0,0.31951904,8797 -185231,OC(c1nc2ccc(F)cc2[nH]1)C(O)c1nc2ccc(F)cc2[nH]1,0,0.7207719,641 -185238,O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(C(F)(F)F)c1,0,0.39874738,5742 -185241,C/C=C/c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(OC)c1,0,0.3216867,8689 -185249,CC(C)NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.20305,16353 -185273,CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1,0,0.28220686,10815 -185321,C=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)c2ccccc2O)c1,0,0.5491506,2325 -185346,O=C1CNC(=O)N1c1ccc(Cl)cc1,0,0.26551783,11839 -185375,O=C(NCCSCc1c(F)cccc1Cl)Nc1ccccc1,0,0.18405294,17803 -185388,CC(CCC(C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O,0,0.12943725,21699 -185398,COC(=O)c1sccc1NC(=O)c1ccccc1F,0,0.31956518,8795 -185405,O=C(O)C1Cc2ccccc2-c2ccccc2C1,0,0.411916,5347 -185424,CN(C)S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N(C)C)ccc1-2,0,0.5407866,2465 -185451,O=C1c2ccccc2NC(c2ccccc2O)N1c1ccc(F)cc1,0,0.54406387,2409 -185475,CCOc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.35364226,7342 -185480,O=c1o[nH]c(-c2ccccc2)c1N=Nc1c(F)cccc1Cl,0,0.5166028,2839 -185484,CCOc1ccccc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,0,0.7197864,655 -185494,O=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.053787217,23925 -185506,Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)C1CC2CCC1C2,0,0.14752565,20529 -185508,Cc1cc(=O)oc2cc(NC(=O)c3ccccc3Cl)ccc12,0,0.57760715,1899 -185513,O=C1OC(CO)CN1Cc1ccccc1,0,0.23858184,13667 -185514,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.189361,17395 -185515,Cc1c(-c2ccccc2)nnn1-c1ccc(F)cc1F,0,0.42875114,4851 -185527,O=C1NCCCCC1NS(=O)(=O)c1ccccc1,0,0.18340132,17847 -185529,COc1ccc2nc3c(nc2c1)CCCC3,0,0.47679603,3635 -185561,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.30534038,9490 -185590,O=C1CSC(=S)N1c1ccc(F)c(Cl)c1,0,0.21436167,15487 -185607,Cc1cc(C(=O)N(C)Cc2c(F)cccc2Cl)c2ccccc2n1,0,0.5383185,2504 -185609,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1C(F)(F)F,0,0.36581582,6881 -185618,O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl,0,0.27754465,11082 -185619,CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.15099509,20287 -185623,Cc1c(Cl)cccc1NC(=O)CCC(=O)c1cccs1,0,0.18555301,17670 -185626,CCN(CC)c1ccc(N=CN2CCOCC2)cc1,0,0.6089672,1565 -185638,COc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1,0,0.5164737,2846 -185655,COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1,0,0.4996244,3165 -185662,COc1ccc(Br)cc1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCO2,0,0.42589304,4930 -185674,O=C(O)c1cncc(C#Cc2ccccc2)c1,0,0.42193034,5062 -185681,Clc1ccc(NC2=NCCCS2)cc1Cl,0,0.3726577,6621 -185692,CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.41042882,5390 -185695,O=C(NCc1ccccc1)c1cccnc1Sc1ccccc1,0,0.29210392,10210 -185699,CC(C)N(C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1)C(C)C,0,0.29712117,9941 -185727,CC(C)N1CC(COc2ccc(Br)cc2)OC1=O,0,0.20148912,16490 -185732,Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1,0,0.36701676,6828 -185740,O=C(N/N=C/c1cccc(O)c1)N/N=C/c1cccc(O)c1,0,0.81515,240 -185769,O=S(=O)(CCN1CCOCC1)c1ccc(OC(F)(F)F)cc1,0,0.35491094,7294 -185783,CCc1ccc(C(CNc2nc(C(F)(F)F)nc3ccccc23)N(C)C)cc1,1,0.62784874,1370 -185787,COc1cc(NC(=O)NC2Cc3ccccc3C2)cc(OC)c1,0,0.55190456,2287 -185796,O=C1CCCC(=O)N1c1ccc(F)cc1,0,0.2448616,13245 -185800,O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1,0,0.24877225,12948 -185805,COc1ccc(CCN=C(C)c2cc(C)c(C)cc2O)cc1OC,0,0.6403757,1242 -185807,COc1ccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)cc1,0,0.15879941,19738 -185811,NN/C(=N\S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1,0,0.34080243,7881 -185831,COc1ccc(C2NC(=O)c3ccccc3N2)cc1,0,0.7418215,526 -185863,O=C(NCC1CC1)Nc1cccc(C(F)(F)F)c1,0,0.2095062,15867 -185866,Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O,0,0.11972843,22225 -185879,O=C(c1cnc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18912305,17415 -185883,CCCCCOc1ccc(C(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.29028562,10307 -185891,O=C(OC1CCOC1=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.30899715,9306 -185920,Cc1ccc(OCc2cccc(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])n1,0,0.32688627,8441 -185936,CC(=O)Nc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,0,0.24988846,12868 -185945,O=c1[nH]c(-c2ccccc2)nc2ccccc12,0,0.6001889,1656 -185949,Cc1ccc(CN2CCC(NC(=O)c3ccccc3)CC2)cc1,0,0.29311278,10156 -185950,COc1ccccc1C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.3451963,7677 -185974,CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.17075759,18817 -185975,COc1ccc(CN2C(=O)CNC2=S)cc1,0,0.2351486,13922 -185986,N#CCc1ccc(OC(=O)c2cnccc2C(F)(F)F)cc1,0,0.28573945,10591 -185996,CCc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1,0,0.18057261,18066 -186003,O=C(CC(=O)c1c(F)cccc1Cl)c1ccccc1O,0,0.5196877,2789 -186005,O=C(NC1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1,0,0.3506001,7459 -186020,CN1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1,0,0.67668736,938 -186022,O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1,0,0.36917195,6743 -186062,CCOC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O,0,0.26852947,11637 -186070,CCOC(=O)c1csc(NC(=O)CN2CCOCC2)n1,0,0.12558645,21921 -186085,COc1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1,0,0.40492612,5550 -186092,CCN(CC)C(=O)c1ccc(NC(=O)CNC(C)c2cccc3ccccc23)cc1,0,0.29741347,9926 -186097,COc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1OC,0,0.3806035,6343 -186103,CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1,0,0.14936818,20380 -186110,O=C(O)C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2ccccc2s1,0,0.51126987,2949 -186114,CS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCSc3ccccc32)c1,0,0.5174523,2826 -186139,N#Cc1cccnc1N1CCN(C(=O)c2ccccc2)CC1,0,0.2382215,13703 -186158,COc1cccc(OC)c1C(=O)Nc1ccnn1C,0,0.27676907,11124 -186211,CCOC(=O)c1oc2ccccc2c1CN1CC(C)OC(C)C1,0,0.25809565,12297 -186226,N#Cc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.3782548,6421 -186227,COc1ccccc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.36602923,6868 -186251,COc1ccccc1NC(=O)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.6460889,1187 -186256,OC(CN1CCCCC1)Cn1c2ccccc2c2ccccc21,0,0.56904644,2011 -186257,O=C(Oc1ccccc1)N1CCCC1,0,0.28108418,10890 -186261,Cc1cccc(NC(=O)Nc2ccccc2)n1,0,0.32286683,8625 -186266,CCCCc1ccc(NC(=O)Nc2cc(C)nn2C)cc1,0,0.30137178,9709 -186268,NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.10227349,22982 -186272,Cc1ccc(NC(=O)C(C)N2CCc3ccccc3C2)cc1,0,0.36101967,7051 -186283,Cc1nn(-c2ccccc2)c2nc(N)c(C(N)=O)cc12,0,0.5688797,2015 -186285,COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)cc1OC,0,0.15910707,19718 -186287,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NCCCc1ccccc1,0,0.1555003,19965 -186321,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(F)c(F)c1F,0,0.1286503,21759 -186332,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCCc1ccccc1,0,0.18403916,17804 -186337,Cc1ccc2c(COC(=O)c3ccccc3F)cc(=O)oc2c1,0,0.3559004,7253 -186366,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.11325701,22529 -186376,Cc1ccc(S(=O)(=O)Nc2ncnc3ccccc23)cc1,0,0.49932382,3172 -186386,Cc1cnc(C(=O)OCc2ccc(Br)cc2)cn1,0,0.23744385,13750 -186415,Cn1c(=O)c2ccccc2n2c(CCl)nnc12,1,0.8520393,145 -186426,Cc1nn(CCO)c2ncc(C(=O)c3cc(F)ccc3O)cc12,0,0.5352097,2553 -186463,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(OC)c(OC)c1,0,0.28761125,10469 -186477,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11980656,22222 -186503,CCOc1ccc(C(C)=O)cc1CN1C(=O)c2ccccc2S1(=O)=O,0,0.19660945,16848 -186517,Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(O)c1,0,0.32119745,8707 -186542,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1,0,0.17086744,18808 -186560,COc1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3cc(OC)cc(OC)c3)C(C)C)CC2)cc1,0,0.2590054,12240 -186562,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1,0,0.342528,7801 -186566,COc1cccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1,0,0.31662282,8935 -186587,COc1ccc(/C(C)=N/N2C(C)CCCC2C)c(OC)c1,0,0.27660194,11136 -186594,CC(=O)Nc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1,0,0.3443166,7713 -186601,Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3)ccc12,0,0.39794812,5772 -186607,Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O,0,0.16616312,19176 -186627,CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,0,0.19420429,17024 -186639,O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl,0,0.5917259,1745 -186647,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1,0,0.36655486,6847 -186650,COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.20996569,15825 -186652,CNC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.15167116,20241 -186659,COc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.23215038,14173 -186665,O=C(N/N=C/c1cccnc1)c1cccc(Cl)c1,0,0.40820128,5458 -186676,N#Cc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.1731291,18636 -186680,CCOc1cc(/C=N\n2nnnc2N)ccc1O,0,0.18143208,18004 -186683,CCn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c2ccc(C)nc21,0,0.28257957,10789 -186685,CCN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccccc1,0,0.15041596,20323 -186692,CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.16701217,19104 -186699,CN(C)C(CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1,0,0.26841712,11642 -186731,COc1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.15747878,19820 -186759,CN(Cc1ccc(Cl)cc1)C(=O)c1ccc2ccccc2n1,0,0.38730136,6122 -186766,N#Cc1ccccc1CSCCNC(=O)Cc1c(F)cccc1Cl,0,0.3564426,7228 -186768,COc1cc(OC)c(OC)cc1CNC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.1789252,18187 -186770,CCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(Br)cc1,0,0.40615448,5519 -186773,COc1ccc(CC(=O)OCC(=O)N2CCCC(C)C2)cc1,0,0.10906009,22702 -186774,N#Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.15117437,20276 -186779,COc1cc(NC(=O)Nc2cc(C)on2)cc(OC)c1OC,0,0.47242156,3733 -186783,CN(Cc1ccccc1)C(=O)COc1cccnc1[N+](=O)[O-],0,0.24400975,13298 -186789,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#N)cc1,0,0.1902264,17338 -186801,COc1ccccc1NC(=O)NCC1CC1(Cl)Cl,0,0.20634371,16104 -186806,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc([N+](=O)[O-])c1,0,0.2048323,16211 -186812,COc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1,0,0.4470653,4346 -186822,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.15959106,19683 -186844,C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(O)cc1,0,0.3337829,8153 -186848,O=C(Nc1nccs1)c1ccc(Cl)nc1,0,0.35604367,7245 -186858,CNC(=S)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12,0,0.65604025,1104 -186900,O=C(N/N=C/c1ccccn1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.6163096,1484 -186911,C/C(N)=C(/C#N)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.15830815,19763 -186924,CCOc1ccc(C(C)=O)cc1CN1c2ccc(S(N)(=O)=O)cc2CC1C,0,0.36296764,6991 -186937,CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1,0,0.1495061,20370 -186967,COc1ccc(C(=O)OCC(=O)NC2CCCC2)c(OC)c1OC,0,0.12975807,21686 -186969,NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.31382632,9076 -186970,CC(Oc1ccc(F)cc1Br)c1nc2ccccc2c(=O)[nH]1,0,0.58243454,1847 -186976,CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.22419648,14761 -186990,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCc1c[nH]c2ccccc12,0,0.29130313,10243 -187001,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22541015,14677 -187011,O=C(O)C(Cc1cnc[nH]1)NS(=O)(=O)c1ccc(Br)cc1,0,0.19084543,17301 -187028,Cc1nc(COc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)cs1,0,0.5261857,2684 -187039,COc1cc(CCC(=O)Nc2ncc(C)s2)cc(OC)c1OC,0,0.6375208,1273 -187057,CC(=O)c1cccc(NC(=O)CSc2nnc(C(C)N(C)C)n2Cc2ccccc2)c1,0,0.18254277,17915 -187061,COCCCn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.27230808,11411 -187089,CC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.15990803,19655 -187100,CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.30093235,9734 -187110,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)OC)c2)cc1,0,0.2285402,14434 -187113,COc1cccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1,0,0.19994171,16616 -187133,COc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.20833005,15952 -187138,CCCCN(C(=O)c1ccc(C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.121393286,22146 -187152,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.28958726,10345 -187154,C=CCN(C(=O)CC(NC(C)=O)c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,0,0.3072756,9385 -187173,O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1,0,0.106228195,22824 -187215,COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,0,0.684194,886 -187221,CC(C)(C)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.1983975,16741 -187222,CNC(=S)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1,0,0.4768529,3633 -187232,COc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1,0,0.29544237,10028 -187236,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc2ccccc12,0,0.5815032,1857 -187237,COc1cc(OC)c(C(=O)OCC(=O)NC2CCCC2)cc1OC,0,0.1428288,20855 -187238,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3OC)nc2c1,0,0.4211284,5089 -187280,CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1,0,0.22218284,14936 -187305,COC(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1,0,0.8281778,207 -187320,CCOc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.12360288,22010 -187326,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.20737056,16020 -187333,Cc1ccc(N(CC#N)C(=O)CS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.38952696,6061 -187339,CC/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(Cl)cc1,0,0.61149055,1541 -187341,COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(C)=O)nc2c1,0,0.23256086,14141 -187344,CCN(Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1,0,0.1186275,22270 -187345,COCCn1c(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.35500574,7285 -187357,COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(Cl)nn1,0,0.5575218,2201 -187366,CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1,0,0.17956899,18146 -187381,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1,0,0.21851595,15190 -187386,CC(=O)NCCC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1,0,0.1943995,17008 -187394,COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1,0,0.2633003,11977 -187400,O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F,0,0.7256948,616 -187424,COc1ccc(CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1OC,0,0.20535697,16170 -187440,NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1,0,0.22753985,14512 -187441,COc1ccccc1NS(=O)(=O)c1ccc2oc(SC)nc2c1,0,0.46657178,3861 -187449,COc1ccc(CCNc2nc(C)c(C(C)=O)s2)cc1OC,0,0.32500798,8525 -187457,Brc1cc2c(cc1-c1nc3ccccc3s1)OCO2,0,0.7079016,710 -187470,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)ccc2OC)C1=O,0,0.23147047,14216 -187471,CN(C(=O)c1cccc(C(F)(F)F)c1)C1CCCc2ccccc21,0,0.35158703,7419 -187482,CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.23095058,14252 -187484,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1F,0,0.15489966,20007 -187502,COc1ccc(NS(=O)(=O)c2ccc3oc(SC)nc3c2)cc1,0,0.48445132,3480 -187514,COc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1OC,0,0.51780516,2820 -187518,Cc1ccccc1CNC(=O)c1ccc2ccccc2n1,0,0.27265918,11385 -187526,Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(C)c1,0,0.1764112,18395 -187536,O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,0,0.7203541,647 -187540,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N(C)C,0,0.24551445,13187 -187544,CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.09374189,23278 -187553,CN1CCN(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.57863635,1888 -187572,O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC1CCCc2ccccc21,0,0.2561631,12446 -187579,Cn1c(=O)c2c(ncn2CCOc2cccc(Br)c2)n(C)c1=O,0,0.16284989,19418 -187611,Cc1ccc2c(CN(C)Cc3ccc(Cl)cc3)cc(=O)oc2c1,0,0.5613556,2134 -187622,CC(CC(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.17654291,18385 -187623,CC(=O)Nc1ccc(SCC(=O)NCCc2ccc(F)cc2)cc1,0,0.14428945,20747 -187634,CC(=O)N(/N=C/c1ccc(C)cc1)c1nc(CCl)cs1,0,0.77284807,383 -187659,CCOc1ccc2nc(SCC(=O)NCc3ccccc3OC)[nH]c2c1,0,0.22062896,15048 -187663,Cc1ccc(C(=O)Nc2cc(C)nn2CCC#N)cc1,0,0.26232868,12038 -187678,Cc1ccsc1C(=O)NC(C)c1ccccc1,0,0.28999615,10323 -187684,COc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1,0,0.15727608,19832 -187702,CC(=O)c1ccc(OC(C)c2nc3ccccc3s2)cc1,0,0.48275113,3518 -187716,CCC(C)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.13473164,21374 -187719,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc([N+](=O)[O-])cc1)n2CC,0,0.18446316,17766 -187739,C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0,0.36595085,6870 -187740,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1,0,0.5198941,2787 -187753,COc1cccc(CN(C)C(=O)c2cccc(OCc3ccccc3)c2)c1,0,0.30213797,9666 -187763,COc1cccc(OC)c1OC(=O)/C=C/c1ccc(C)o1,0,0.7688557,399 -187769,COCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.164412,19305 -187772,COP(=S)(OC)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1,0,0.3984835,5756 -187801,O=C(O)c1cc(NN=C2c3ccccc3-c3ccccc32)ccc1Cl,0,0.48699802,3417 -187809,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1cc(OC)ccc1OC,0,0.4503263,4258 -187816,CN(CC(=O)NCc1ccccc1)Cc1ccc(Cl)cc1,0,0.25046784,12822 -187834,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1c(F)cccc1Cl,0,0.23909691,13625 -187838,NN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1,0,0.40851274,5447 -187858,CN(Cc1ccc(N(C)C)cc1)C(=O)c1cc2ccccc2o1,0,0.3221818,8663 -187861,Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.16168153,19513 -187881,O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1,0,0.24649145,13110 -187882,CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1,0,0.4348603,4680 -187888,CC(C)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.30168277,9691 -187890,Cc1cc(C)n2nc(SCc3ccc(C#N)cc3)nc2n1,0,0.2611229,12106 -187895,Nc1ccccc1-c1nnc2n1CCCCC2,0,0.1760177,18430 -187901,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc([N+](=O)[O-])cc1,0,0.11573315,22422 -187905,Cc1ccc(C)c(CNC(=O)Nc2ccccc2)c1,0,0.21102278,15749 -187908,O=C(NNC(=O)C1CCCC1)c1ccccc1F,0,0.14422323,20752 -187921,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccccc1F,0,0.1910835,17274 -187936,COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3C)c1,0,0.59572405,1687 -187938,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccn2)nc1,0,0.28939748,10358 -187940,CCc1sc(C(=O)Nc2nc(C)cs2)cc1C,0,0.24552275,13185 -187954,COc1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1,0,0.50193703,3114 -187958,O=C(COC(=O)CCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.19781183,16778 -187987,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1,0,0.16520268,19247 -187993,CSc1ccc(CN(C)C(C)C(=O)NCC2CCCCC2)cc1,0,0.15783364,19800 -187998,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1OC,0,0.23220006,14168 -188000,Cc1ccccc1C(=O)OCC(=O)N(C)c1ccccc1,0,0.14326574,20824 -188026,CC(C)CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1,0,0.30509692,9499 -188030,CCOC(=O)C#CC(CCc1ccccc1)OS(N)(=O)=O,0,0.1865563,17593 -188035,COCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,0,0.2752591,11234 -188037,CC(C)Cc1cc(C(C)(C)C)ccc1OS(N)(=O)=O,0,0.315164,9014 -188038,O=C(O)c1cccc(C(=O)O)c1,0,0.11391769,22504 -188048,CC(C)Cc1ccccc1OS(N)(=O)=O,0,0.3292585,8338 -188054,NS(=O)(=O)OC(CCc1ccccc1)C(Cl)(Cl)Cl,0,0.4250562,4960 -188062,O=S1(=O)NC(c2ccc(O)cc2)CCO1,0,0.2380432,13713 -188119,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)on2)ccc1Cl,0,0.17522626,18489 -188136,Cc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)cs1,0,0.42277375,5028 -188141,CC(COS(N)(=O)=O)Cc1ccc(C(F)(F)F)cc1,0,0.16763115,19059 -188142,CC(C)C[C@@H](C(=O)O)N(Cc1cccc(CN([C@@H](CC(C)C)C(=O)O)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.14089948,20985 -188148,CC1CCC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)CC1,0,0.19337709,17087 -188164,CC(C)(CCOC(=O)c1ccccc1)NS(=O)(=O)OCC(Cl)(Cl)Cl,0,0.21357697,15563 -188177,COc1ccc(CNC(=O)CCCSc2ccccc2)cc1,0,0.22753012,14513 -188187,CN(C)C(=S)Oc1ccccc1-c1ccccc1OC(=S)N(C)C,0,0.36394444,6952 -188199,CC(=O)OCCC(C)(C)NS(=O)(=O)OCC(Cl)(Cl)Cl,1,0.22793747,14485 -188206,O=C(O)c1cccc(C(=O)O)c1Br,0,0.102648415,22965 -188227,COc1ccc(CC(=O)N2CCCC2)c(OC)c1,0,0.17747827,18295 -188250,COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1S(=O)(=O)N(C)C,0,0.10503621,22875 -188259,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(=O)c2ccccc2o1,0,0.16341133,19373 -188262,COc1ccc(Br)cc1CN1C(=O)NC2(CCCCCC2)C1=O,0,0.29797733,9886 -188275,COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1Cl,0,0.49538952,3249 -188285,CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)Cc1cccc(F)c1,0,0.19198449,17208 -188291,Cc1ccc(C(=O)NCC(=O)N2CCCCCC2)cc1,0,0.13851613,21133 -188298,Cc1sc2ncnc(N(C)C3CCCCC3)c2c1C,0,0.40319982,5600 -188327,CC(C(=O)Nc1ccc(F)cc1Cl)N(C)CCOc1ccccc1,0,0.2969385,9957 -188334,O=C(N/N=C/c1ccccc1O)c1cc[n+]([O-])cc1,1,0.87269783,104 -188343,COc1ccccc1NC(=O)CNC(c1ccccc1)c1ccccc1,0,0.38690874,6136 -188348,CCN1CCN(c2ncnc3scc(-c4ccc(C)c(C)c4)c23)CC1,0,0.6091985,1562 -188360,O=C(NCc1ccccc1)c1cnc(Cl)c(Cl)c1,0,0.16436872,19310 -188362,COC(=O)C(NC(=O)CCC(=O)NC(C(=O)OC)c1ccccc1)c1ccccc1,0,0.14996143,20347 -188373,CCC(=O)Nc1ccccc1,0,0.29147533,10240 -188374,CC1(C)C2CCC1(CS(=O)(=O)NC(CC(=O)O)c1cccc(Br)c1)C(=O)C2,0,0.112905614,22543 -188398,Cc1cccc(NC(=O)CCOc2ccccc2)c1C,0,0.20888184,15914 -188401,COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.4316227,4783 -188422,C=CCn1c(SCc2ccccc2F)nc2cc(C(=O)O)ccc2c1=O,0,0.17370646,18597 -188426,COc1ccccc1NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12,0,0.7416159,527 -188427,O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.4296865,4827 -188441,CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1,0,0.15352796,20094 -188457,O=C(Cc1cccc(C(F)(F)F)c1)N1CCCC1,0,0.19231986,17175 -188471,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccccc1F,0,0.16719615,19092 -188488,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2F)C(C)C)c1,0,0.32160172,8693 -188494,COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc(OC)c1OC,0,0.14136061,20946 -188531,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(Cl)c1,0,0.17700413,18343 -188542,COc1cccc(OC)c1C(=O)OCC(=O)NCCCc1ccccc1,0,0.17059344,18829 -188547,Cc1cc(NC(=O)[C@H](C)NC(=O)c2ccco2)ccc1Br,0,0.19882613,16712 -188552,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.2639342,11932 -188570,C=CCNC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21,0,0.524634,2711 -188573,CN(C)C(=O)CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.14469577,20716 -188580,O=C(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,0,0.0941279,23264 -188634,CC(C)(C)N(Cc1ccccc1)C(=O)COc1cccnc1[N+](=O)[O-],0,0.3290723,8341 -188650,COc1cc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc(OC)c1OC,0,0.5552189,2235 -188665,CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2,0,0.1528963,20149 -188675,COc1cccc(CN(C)C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1OC,0,0.4410796,4495 -188683,O=Cc1ccc(O)cc1O,0,0.57021576,1997 -188694,COc1cc(C(C)=O)ccc1OCc1nnc(-c2ccccc2Br)o1,0,0.41079742,5377 -188701,O=C(CSc1ccc(F)cc1)NCCc1ccc(Cl)cc1,0,0.16929553,18924 -188704,C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.44571984,4382 -188725,COc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1,0,0.5203111,2776 -188727,COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(OC)c(Cl)c2)c1,0,0.2724342,11399 -188731,CCCCCc1nnc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)s1,0,0.25980207,12183 -188732,NS(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1,0,0.3750911,6534 -188735,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.2663366,11775 -188746,COc1ccc(CCC(=O)Nc2ncc(C)s2)cc1,0,0.29216897,10205 -188773,Cc1cccc(C(=O)NCCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1,0,0.27997002,10961 -188776,COc1ccc(C(CNC(=O)C(Cc2ccccc2)NC(N)=O)N(C)C)cc1,0,0.14750859,20532 -188781,COc1cc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)cc(OC)c1O,0,0.65035224,1162 -188782,CN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.26027295,12155 -188784,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1Br,0,0.39043766,6031 -188795,COc1ccc(CN(C)C(=O)c2cccc(Oc3ccccc3)c2)c(OC)c1OC,0,0.51039857,2964 -188802,CCc1sc(C(=O)Nc2ncccc2C)cc1C,0,0.3261343,8481 -188830,COCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1,0,0.19151138,17242 -188851,O=S(=O)(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1,0,0.23769237,13736 -188865,COc1ccc(CN(C)C(C)C(=O)Nc2cccc3ccccc23)cc1,0,0.4174309,5191 -188870,COC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.19307081,17115 -188879,O=C(Nc1ccc2ccccc2c1)c1ccccc1O,0,0.54421103,2404 -188883,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.16784668,19043 -188898,CC(C)C(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.30627826,9441 -188903,O=C(COC(=O)c1ccccc1Br)NC1CCCC1,0,0.1579091,19797 -188908,CC(C)(CNC(=O)Cc1ccc(Cl)cc1Cl)N1CCOCC1,0,0.26068905,12138 -188916,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)cc1F,0,0.16653983,19145 -188926,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(OC(F)(F)F)cc1,0,0.16938727,18917 -188945,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(OC)c1,0,0.209558,15863 -188946,O=C1NC2(CCCCCC2)C(=O)N1Cc1c(F)cccc1Cl,0,0.33623713,8048 -188947,O=C(O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.19225866,17184 -188949,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(N)=O)C1=O,0,0.17708154,18331 -188956,Cc1csc(NC(=O)c2ccc(COc3ccccc3)o2)n1,0,0.26539215,11846 -188976,Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)c1,0,0.08515408,23493 -188978,COC(=O)c1cc(C(=O)OCC(=O)NC2CCCC2)cc([N+](=O)[O-])c1,0,0.14934562,20383 -188994,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,0,0.16757229,19061 -189026,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(C)cc2)C1=O,0,0.29967648,9807 -189041,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)cc1,0,0.24949148,12898 -189044,O=C(CNC(=O)Cc1ccccc1)NCc1cccc(C(F)(F)F)c1,0,0.1955417,16924 -189055,Cc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cc1,0,0.274524,11272 -189072,O=c1[nH]c(C(Cl)(Cl)Cl)nc2ccc3ccccc3c12,0,0.73486304,564 -189083,CN(Cc1ccccc1F)C(=O)c1ccc(Oc2ccccc2)cc1,0,0.28884804,10396 -189084,COc1ccc(NC(=O)CC2CCCC2)cc1OC,0,0.28380474,10712 -189086,CCn1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccc(C)nc21,0,0.32213405,8666 -189088,COc1ccc2nc(C)cc(N3CCN(c4ccccc4)CC3)c2c1,0,0.6775977,932 -189091,O=C(OCc1ccc(Cl)c(Cl)c1)c1cccnc1Cl,0,0.30508026,9501 -189095,CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,0,0.18884826,17430 -189096,CN(Cc1ccccc1Cl)C(=O)c1cc2ccccc2o1,0,0.34633827,7632 -189105,CC(=O)c1cccc(NC(=O)CC2CCCC2)c1,0,0.21255243,15641 -189117,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccccc1[N+](=O)[O-],0,0.27702647,11111 -189119,O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1,0,0.24207035,13426 -189120,CN(C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.24216446,13421 -189121,CCCNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.20338066,16326 -189175,CCOC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.17628245,18406 -189177,COc1cc(CCC(=O)OCC(=O)N2CCc3ccccc32)cc(OC)c1OC,0,0.20541868,16167 -189179,COC(=O)CCc1c(C)c(C(=O)c2cccc(OC)c2OC)c2ccccn12,0,0.48913896,3373 -189183,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2SC)cc1,0,0.20390664,16283 -189224,COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1,0,0.35278016,7373 -189235,O=C(CC(=O)NCc1ccccc1)NCc1ccccc1,0,0.24188454,13444 -189239,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1,0,0.22390337,14794 -189241,CC(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1,0,0.13460465,21387 -189248,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1,0,0.4057777,5525 -189267,COc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1,0,0.25515202,12513 -189278,OC(CNc1ncnc2sccc12)c1ccccc1,0,0.39619604,5827 -189281,NS(=O)(=O)c1cccc(NC(=O)CCCC2CCCCC2)c1,0,0.22392996,14792 -189293,COc1cccc(C(=O)NC(=S)N2c3ccccc3CC2C)c1OC,0,0.4909328,3331 -189297,O=C(CC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.19953685,16655 -189298,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1Cl,0,0.3559395,7248 -189317,CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccncc2)c([N+](=O)[O-])c1,0,0.44140473,4490 -189331,COc1cc(C(=O)NC(C)c2ccc3ccccc3c2)cc(Cl)c1O,0,0.7040786,743 -189337,CC(C)C(NC(=O)c1ccccc1F)C(=O)NCc1ccccc1,0,0.14779039,20503 -189356,Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,0,0.56549716,2068 -189361,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccccc2F)c1,0,0.30050668,9758 -189405,O=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl,0,0.34411043,7720 -189422,COc1ccc(N2CCN(c3nc4cc(C)ccc4cc3C=O)CC2)cc1,0,0.7359996,561 -189435,C/C=C/c1ccc(OCC(=O)Nc2ccncc2)c(OC)c1,0,0.36815542,6787 -189452,CC(C)C(C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.13462818,21383 -189454,COc1cccc(CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.2280705,14479 -189457,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O,0,0.3003302,9771 -189465,CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)C(=O)c1cccnc1,0,0.4177142,5180 -189470,Cc1cccc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1C,0,0.18333852,17850 -189473,CN(CCC#N)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.24303906,13365 -189484,COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1,0,0.385326,6182 -189533,Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1,0,0.42726326,4893 -189536,CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(OC)cc1,0,0.50715536,3024 -189539,COc1cccc(CN(C)C(c2ccccc2)c2ccccc2)c1OC,0,0.5064014,3037 -189564,CCN(Cc1ccccc1)C(=O)CSc1ncn[nH]1,0,0.10017292,23077 -189598,CS(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.12897177,21740 -189603,O=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1,0,0.3624592,7013 -189624,COc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.17604163,18427 -189651,Cc1cc(OC(=O)c2ccccc2C(F)(F)F)c([N+](=O)[O-])c(=O)[nH]1,0,0.2571133,12367 -189668,CN(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.17217879,18716 -189671,CCCn1c(=O)c2ccccc2n2c(SC(C)C(N)=O)nnc12,0,0.15574816,19948 -189681,CCC(=O)c1ccc(OCC(O)Cn2nc(C)cc2C)cc1,0,0.1299087,21674 -189683,COc1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1,0,0.2728131,11372 -189685,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CC2CCCC2)c1,0,0.20430683,16250 -189688,COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1Cl)CC2,0,0.5618415,2125 -189734,Cc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)n1C,0,0.30155545,9698 -189735,C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1,0,0.5042794,3063 -189745,CCOC(=O)CNC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.1841679,17791 -189746,CCCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.3819056,6304 -189751,CCOC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,0,0.2620289,12058 -189752,CCCCNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O,0,0.18274537,17899 -189755,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O,0,0.23171191,14199 -189763,Cn1c(/C(C#N)=C(\O)c2cc(Cl)sc2Cl)nc2ccccc21,0,0.5920961,1742 -189775,CCC(CC)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.19793913,16768 -189776,Fc1ccccc1-c1csc(-c2cccnc2)n1,0,0.3415024,7850 -189784,COc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cn1,0,0.6955601,794 -189791,COc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F,0,0.42966253,4828 -189804,CCC(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1,0,0.13608178,21289 -189816,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC)cc2)s1,0,0.3831684,6255 -189819,O=C(Nc1cccc2ccccc12)c1ccc(F)cc1,0,0.3686084,6765 -189825,Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1,0,0.39230722,5960 -189835,Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1,0,0.42462596,4967 -189838,COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1,0,0.7890952,321 -189844,COc1cc2ccccc2cc1C(=O)Nc1nccs1,0,0.51062787,2958 -189848,CCOC(=O)C(C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.20700197,16052 -189855,CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1Br,0,0.19082911,17303 -189871,COC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O,0,0.20761803,15999 -189875,CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc1Cl,0,0.12113197,22158 -189886,COc1cc(SC)ccc1C(=O)OC(C)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.28331134,10746 -189890,Cc1c(C(=O)NC2CCCc3ccccc32)cccc1[N+](=O)[O-],0,0.4684039,3822 -189903,O=C(O)CSCC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1,0,0.21398483,15521 -189912,Oc1ccc(-c2cnc(-c3ccc(O)cc3)nc2)cc1,0,0.4604855,4008 -189913,C#CCn1cnc2c(oc3ccccc32)c1=O,0,0.28145093,10865 -189918,O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1O,0,0.45601612,4103 -189922,CCc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1,0,0.37839255,6412 -189930,CCOc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.7095814,705 -189931,Brc1ccccc1/C=N/Nc1nc2ccccc2o1,0,0.69138277,827 -189938,O=C(NNc1ccccc1)Nc1ccccc1F,0,0.27582628,11194 -189940,CCCc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1,0,0.11300643,22538 -189948,CNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O,0,0.25006127,12858 -189960,CCc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,0,0.18310651,17871 -189976,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.54930747,2323 -189991,CCN(CC)C(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C,0,0.5867333,1796 -190029,CSc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.48199415,3541 -190031,CCN1CCN(c2cc(=O)n3ccccc3n2)CC1,0,0.21271329,15628 -190064,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCCCO,0,0.2820958,10825 -190072,Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.3090106,9305 -190079,COC(=O)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.17844059,18222 -190099,COc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)cc1OC,0,0.43691278,4616 -190109,O=C(O)C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1,0,0.18137074,18008 -190125,NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21,0,0.18815616,17481 -190140,O=C1CN(S(=O)(=O)c2ccc(Br)cc2)c2ccccc2N1,0,0.52454853,2712 -190152,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1,0,0.16658428,19141 -190168,COC(=O)c1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1,0,0.21126188,15729 -190180,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2cnnc2)cc1,0,0.22426137,14758 -190219,CC(C)CCn1c(COc2ccccc2)nn(CCC#N)c1=S,0,0.24707115,13065 -190246,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCCC2)c1C,0,0.24496114,13236 -190252,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.2588942,12248 -190292,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1,0,0.31606182,8970 -190297,CCC(=O)N1CCN=C1SCc1cc(C)ccc1C,0,0.15282196,20151 -190301,N#C/C(=C\c1ccccc1)C(=O)NCc1ccc(F)cc1,0,0.4442784,4433 -190310,COC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O,0,0.24522203,13214 -190320,COc1ccc(F)cc1CSc1nnnn1-c1ccc(O)cc1,0,0.2974974,9919 -190337,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCC1,0,0.17168857,18759 -190346,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(Cl)cc1,0,0.15394981,20064 -190358,CC(C)c1ccc(Cc2nnc(NCCCO)[nH]c2=O)cc1,0,0.22132689,15000 -190364,Cc1cc(OC(=O)c2ccccc2Cl)c([N+](=O)[O-])c(=O)[nH]1,0,0.39727524,5793 -190366,O=C(CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1)Nc1ccc(F)cc1,0,0.13110778,21590 -190370,CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCc1ccccc1,0,0.14580645,20637 -190373,C=CCN1C(=O)CSC1=Nc1ccc(NC(C)=O)cc1,0,0.43602246,4642 -190374,CCC(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1,0,0.13039772,21643 -190380,CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1,0,0.1623623,19462 -190389,O=C(OCC(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.18872342,17441 -190407,CCOc1cc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCC,0,0.42290157,5024 -190412,CCOc1ccc(-c2nnc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)o2)cc1,0,0.46972972,3789 -190414,CC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1,0,0.61348236,1519 -190418,Cc1cc(OC(=O)c2cccc(F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.35064957,7457 -190422,NC(=O)C1CCN(CC(O)COCc2ccccc2Cl)CC1,0,0.18725784,17549 -190443,Cc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1,0,0.43060023,4810 -190452,Cc1cc(Cl)cc2sc(NC(=O)C3CC3)nc12,0,0.29591963,10000 -190483,CCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2)OCC,0,0.21869454,15178 -190500,CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.082815066,23541 -190510,O=C(O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,0,0.1045132,22895 -190512,COCCNc1nc(NCc2ccccc2)c2cnn(C)c2n1,0,0.4616705,3982 -190524,CC1C(=O)N2CCCc3cc(NC(=O)CC(C)(C)C)cc1c32,0,0.23799314,13718 -190539,CCc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12,0,0.45264083,4182 -190542,CCCOc1ccc(CNC(=O)c2ccc3nc(N4CCOCC4)sc3c2)cc1,0,0.43651918,4626 -190544,CN(C)C(CNC(=O)CCS(=O)(=O)c1ccccc1)c1ccccc1,0,0.41037133,5394 -190548,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1c(O)ccc2cc(Br)ccc12,0,0.34368116,7753 -190554,O=C(NNC(=O)C1CCCC1)c1ccc(F)cc1,0,0.12237361,22086 -190560,Cc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1,0,0.065782286,23835 -190562,COCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2,0,0.49481216,3254 -190564,COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.14579025,20640 -190568,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.2970882,9946 -190569,Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccccc2F)c1,0,0.2138532,15535 -190607,CCOC(=O)c1csc(NC(=O)c2cccs2)n1,0,0.1694915,18910 -190614,COc1ccc(C(=O)NC(CCSC)C(=O)N2CCCCCC2)cc1,0,0.10540117,22861 -190617,COc1cccc(CN(C)Cc2c(O)ccc3ccccc23)c1,0,0.5979988,1668 -190621,O=C(O)c1ccccc1CSc1nnnn1-c1ccccc1,0,0.09499081,23241 -190653,CC(C)CNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.17887159,18192 -190654,CC(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.28455895,10658 -190680,CC(Cl)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.3437723,7745 -190692,COc1ccccc1N1C(=O)CC(=O)NC1=O,0,0.34519133,7678 -190694,CCOc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.32850602,8372 -190696,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.33047378,8280 -190713,CCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.29648027,9977 -190723,CCn1cc(C(=O)NCc2cccc(Cl)c2)c(=O)c2ccc(C)nc21,0,0.30324337,9592 -190730,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCCCC2)cc1,0,0.14701585,20565 -190731,CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(c1ccco1)N(C)C,0,0.23409241,14014 -190741,COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOc1ccc(F)cc1,0,0.2783601,11030 -190749,O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.15952018,19690 -190767,COC(=O)c1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1,0,0.24914792,12918 -190772,CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.40079388,5679 -190784,CN(C)c1ccc(S(=O)(=O)NCC(=O)NCC2CCCCC2)cc1[N+](=O)[O-],0,0.21474597,15455 -190812,CN(Cc1ccccc1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.26785985,11681 -190825,COc1ccnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C,0,0.36747012,6810 -190835,COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1,0,0.48718688,3411 -190840,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.28648552,10534 -190845,CCc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc3ccccc3n12,0,0.17017476,18859 -190847,CCCC(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.26154584,12086 -190863,CCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,0,0.27855626,11023 -190871,COc1ccc(/C=N/N2C(C)CCCC2C)cc1OC,0,0.20425338,16256 -190874,COc1ccccc1NC(=O)CN1CCCCCC1,0,0.15316214,20127 -190892,N#Cc1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.20924382,15894 -190899,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc1,0,0.12945998,21698 -190933,C/C(=N\N1C(C)CCCC1C)c1ccccc1O,0,0.4869887,3418 -190934,CC1CCCC(C)N1/N=C/c1ccc(O)c(O)c1,0,0.2837947,10715 -190938,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccccc3)o2)c1,0,0.31085452,9214 -190939,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Cl)cc1,0,0.32892632,8346 -190945,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,0,0.31610352,8967 -190952,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.2482088,12989 -190958,C=C(C)CN(CC)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.26391035,11936 -190963,CSc1nnc2ccc(-c3ccc(C)cc3)nn12,0,0.34139535,7854 -190976,COc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13081981,21613 -190982,Fc1cccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)c1,0,0.52659965,2679 -191000,O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccc(Cl)c1,0,0.11416964,22492 -191003,O=C(CCC(=O)N1CCSc2ccccc21)NCc1ccccc1,0,0.100063466,23082 -191022,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.16283146,19420 -191028,CC1CN(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.07576562,23691 -191042,Cc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,0,0.2673817,11709 -191046,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.08658235,23456 -191051,O=C(O)CCCCCNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.16053246,19591 -191059,Cc1ccc(C(NC(=O)c2ccccc2S(C)(=O)=O)c2ccccc2)cc1,0,0.47860798,3603 -191060,Cn1ccnc1C(=O)c1ccc(N)cc1,0,0.28371796,10717 -191066,COc1ccccc1CNC(=O)Cc1ccsc1,0,0.21121529,15733 -191070,CCOC(=O)C1CCCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1,0,0.2586909,12264 -191080,CCN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,0,0.1897178,17365 -191082,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2OC)cc1C,0,0.31949055,8800 -191089,Cc1c(Cl)ccc2sc(NC(=O)c3ccco3)nc12,0,0.62511957,1395 -191093,COc1ccc(N2CCN(CC(=O)c3ccc(O)cc3O)CC2)cc1,0,0.28395543,10702 -191102,CCOc1ccc(CNC(=O)c2ccc3c(c2)N(CC)CCS3)cc1,0,0.24563037,13179 -191104,O=C(NCc1cccc(F)c1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.37211296,6639 -191114,CN(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.2795682,10982 -191127,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,0,0.4355701,4663 -191128,O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.1983398,16746 -191141,CCOc1cc2sc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)nc2cc1Br,0,0.2399393,13564 -191142,CCN(c1ccc(OC)cc1)S(=O)(=O)N1CCCC(C(=O)NCc2cccc(C)c2)C1,0,0.16694136,19108 -191164,O=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.13292901,21481 -191172,CC1CCC(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.12819378,21778 -191176,O=C(O)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)CC1,0,0.22317834,14856 -191178,CCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1,0,0.15973116,19670 -191185,COc1ccc(NC(=O)CN2CCCCCC2)cc1OC,0,0.15238468,20185 -191186,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.30967745,9267 -191190,COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1OC,0,0.24253431,13395 -191219,O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1,0,0.20492736,16205 -191227,COc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(F)cc3)CC2)cc1OC,0,0.27760637,11079 -191260,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1,0,0.20628229,16108 -191262,CCCC(C(=O)NC(C)(C)C)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.14433607,20741 -191271,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2csnn2)cc1,0,0.1883307,17468 -191280,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.23079698,14262 -191292,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1,0,0.26752815,11700 -191317,CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.17720999,18317 -191331,COc1ccccc1CNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.32300162,8616 -191334,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.21992818,15095 -191339,O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.20133844,16504 -191343,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1C,0,0.26755196,11698 -191350,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1,0,0.28139678,10867 -191369,COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.199697,16642 -191377,C=CCN1C(=O)C2C(C(=O)NC3CCCC3)C3(C)C=CC2(O3)C1C(=O)NC1CCCC1,0,0.39398697,5904 -191385,Cc1ccc2c(c1)N(CC(=O)N1CCCC(C)C1)C(=O)CO2,0,0.087822564,23423 -191389,O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.1830185,17878 -191395,O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NC1CCCC1,0,0.18384428,17818 -191405,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl,0,0.17229503,18699 -191406,COc1ccccc1NC(=O)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.16732763,19079 -191429,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CNC2CCCC2)cc1,0,0.18941538,17387 -191445,Cc1cccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)c1C,0,0.17080133,18813 -191450,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.16921167,18937 -191472,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2csnn2)c1,0,0.16190127,19503 -191474,O=C(NC1CCCCC1)C(c1ccc(O)cc1)N(C(=O)c1cnccn1)c1cccc(F)c1,0,0.20963491,15851 -191497,O=C(c1ccccc1)N1CCN(C(=O)C2CC2)CC1,0,0.22679687,14583 -191501,CC(C)C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.13493459,21357 -191503,CCCC(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.18282284,17892 -191509,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.23786446,13726 -191516,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc(C(C)=O)cc2)cc1,0,0.25519004,12510 -191519,CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.22095393,15026 -191533,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.15827061,19768 -191538,O=C(OC(C(=O)NCc1ccc(F)cc1)c1ccccc1)c1ccco1,0,0.16463976,19289 -191540,Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.24108928,13497 -191566,Cc1ccccc1CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.18218793,17940 -191574,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.1588337,19733 -191591,CC1CC(C)CN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)C1,0,0.16445017,19302 -191602,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccncc2)cc1C,0,0.16565128,19212 -191614,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)cc1Cl,0,0.17916554,18173 -191624,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.26239046,12029 -191658,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.20340703,16322 -191667,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccccn2)cc1,0,0.26569402,11822 -191674,O=C(O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1,0,0.17849813,18216 -191676,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,0,0.20489572,16207 -191688,CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1Cl,0,0.26623666,11781 -191691,CC(=O)Nc1cccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.3949811,5875 -191695,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,0,0.1826593,17905 -191699,O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1,0,0.111988515,22584 -191718,Cc1cc(OCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)o2)ccc1Cl,0,0.2672279,11719 -191721,O=c1oc2c(O)cccc2cc1-c1nc2ccccc2[nH]1,1,0.7302292,586 -191728,Cn1c(NN)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.16581033,19199 -191729,O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.17218503,18715 -191739,COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C(C)C)cc1,0,0.30644968,9427 -191745,COC(=O)c1ccccc1CSc1nsc(/C=C/N(C)C)c1C#N,0,0.2871708,10495 -191763,O=C(NCCNC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.2932114,10152 -191765,O=C(O)c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1,0,0.32960597,8330 -191787,CCN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.31119528,9197 -191789,CC(=O)O[C@H]1[C@H](C)OC=C[C@@H]1OC(C)=O,0,0.28429544,10680 -191794,O=C(CSc1nncc2ccccc12)Nc1ccc(F)cc1,0,0.23416655,14003 -191811,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(=O)O)c1OC,0,0.5255105,2697 -191815,Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c1,0,0.16644432,19153 -191820,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1,0,0.22834376,14448 -191823,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CC1,0,0.16545781,19222 -191833,CC(C)CCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.19186653,17213 -191853,CN(C(=O)CN1CCC(NC(=O)c2ccccc2Br)CC1)C1CCCCC1,0,0.18898888,17423 -191858,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.23807666,13710 -191864,CN(c1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1cccs1,0,0.2064807,16094 -191866,COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)OC,0,0.1649618,19259 -191874,CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1,0,0.41572773,5241 -191924,CSc1nsc(SCC(=O)Nc2ccc(F)cc2)n1,0,0.22615117,14634 -191926,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccccc2)C1,0,0.21709147,15293 -191928,Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)O,0,0.22566578,14661 -191938,CSc1nc(O)c(N=Nc2ccc(F)cc2F)c(=O)[nH]1,0,0.31149238,9183 -191941,CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(C(C)(C)C)cc1,0,0.11663402,22370 -191957,O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccc([N+](=O)[O-])o1,1,0.91844475,50 -191959,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1OC,0,0.13364165,21435 -191976,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12344824,22021 -192016,CCOc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccco2)cc1,0,0.13954952,21057 -192035,O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2cccs2)CC1,0,0.2611788,12104 -192039,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccs2)CC1,0,0.27530393,11227 -192048,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O,0,0.26423854,11911 -192050,Cc1cc(C)cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.11103255,22615 -192056,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1,0,0.22710468,14558 -192091,Oc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1,0,0.7784745,362 -192093,COC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(C(N)=O)c2)cc1,0,0.43645176,4628 -192101,O=C(CCS(=O)(=O)Cc1ccccc1F)NCCc1ccc(Cl)cc1,0,0.16333283,19376 -192107,O=C(O)CCNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.44392067,4438 -192120,O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1,1,0.4947559,3256 -192131,COc1ccc(-c2noc(CN(C)C(=O)c3ccc4c(c3)OCO4)n2)cc1OC,0,0.4322776,4753 -192132,NC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.25415725,12586 -192142,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4F)ccc1c23,0,0.5156256,2861 -192190,CCc1nc2cccnc2n1-c1ccc(CC(=O)O)cc1,0,0.19230428,17176 -192196,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(Br)cc1,0,0.38091424,6330 -192203,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(Cl)cc1Cl,0,0.47614607,3642 -192212,CCCn1c2ccccc2c2cnn(CC(=O)NCCN(CC)CC)c(=O)c21,0,0.100586176,23060 -192220,N#Cc1cc(Nc2c(N)nc[nH]c2=O)c([N+](=O)[O-])cc1C#N,0,0.56661355,2049 -192225,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1,0,0.3484865,7547 -192242,CN1c2ccc(C=O)c3c(C=O)ccc(c23)N(C)C1(C)C,1,0.69328576,814 -192248,O=C(NCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.22216608,14937 -192257,Cc1cc(NC(=O)CC2Oc3ccccc3NC2=O)ccc1Br,0,0.3298993,8313 -192262,O=C(O)c1cccc(Nc2ccncc2[N+](=O)[O-])c1,0,0.18701173,17571 -192286,COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1OC,0,0.2713349,11466 -192312,Cc1ccc(OCCn2ncc3ccccc3c2=O)c(C)c1,0,0.60525346,1599 -192318,CCC1CCC(C(=O)NC(CCSC)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.15644151,19889 -192322,COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1,0,0.33626142,8046 -192328,CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC,0,0.5046519,3061 -192345,Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)cc1F,0,0.22109683,15016 -192352,Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.6341141,1297 -192357,O=C(O)c1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1,0,0.29357687,10133 -192372,COc1ccc(C)cc1Nc1c2c(nc3ccccc13)CCC2,1,0.7921626,311 -192393,O=C1c2ccccc2NC(c2cccc(O)c2)N1O,0,0.5022884,3112 -192397,CC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.1482675,20465 -192400,COc1ccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)c(OC)c1,0,0.19012927,17346 -192406,COc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O,0,0.67040795,1001 -192409,CCCCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.377248,6451 -192413,Cc1ccc(OCCOc2cccc(/C=N/NC(N)=O)c2)cc1,0,0.64498353,1196 -192419,CSc1ncc(C(=O)Nc2ccccc2F)c(-c2ccccc2)n1,0,0.46974614,3788 -192425,COc1ccc(-c2cc(C(=O)Nc3cc(Br)ccc3O)no2)cc1,0,0.29967725,9806 -192430,O=C(Nc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccccc1,0,0.35591406,7252 -192435,O=c1[nH]nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc12,0,0.16262352,19442 -192436,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2O)cc1,0,0.9042896,56 -192455,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Br)c1)c1cccs1,0,0.18128896,18013 -192470,COc1cc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc(OC)c1OC,0,0.4809097,3555 -192493,O=c1c(NCCc2ccc(Cl)cc2)c(-c2ccccc2)c1=O,0,0.5612989,2136 -192507,Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1C,0,0.39234185,5957 -192513,COc1ccc([N+](=O)[O-])cc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.13808706,21157 -192518,C#CCn1cc(/C=C2\NC(=O)NC2=O)c2ccccc21,0,0.508026,3012 -192535,COC(=O)c1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1,0,0.48544297,3450 -192544,CCC(=Nc1ccccc1N)c1c(O)[nH]c(=O)[nH]c1=O,0,0.41418654,5278 -192550,NS(=O)(=O)c1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.1209238,22170 -192570,COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1,0,0.5092371,2983 -192584,CCOC(=O)c1sc(NC(=O)CCc2ccc(OC)cc2)nc1C,0,0.23158374,14210 -192586,O=c1cnn(Cc2ccc(F)cc2)c2ccccc12,0,0.84194773,165 -192592,CCOc1ccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,0,0.15499027,19998 -192607,Cc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C,0,0.05516416,23917 -192631,O=C(Nc1ccc2ccccc2n1)Nc1ccccc1F,0,0.45591867,4106 -192632,NS(=O)(=O)c1cccc(NC(=O)c2ccno2)c1,0,0.19458468,16993 -192635,CCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,0,0.5732514,1957 -192661,N#CCc1ccc(NC(=O)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1,0,0.29521808,10037 -192668,NC(=O)CSc1nnc(NC(=O)c2ccc(Br)o2)s1,0,0.06045776,23886 -192683,NS(=O)(=O)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.32585633,8494 -192685,Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Cl)cc1,0,0.36578733,6883 -192690,CC(=O)Nc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,0,0.1940607,17037 -192696,Cc1ccc(NC(=O)CNC(=O)c2ccco2)c(Cl)c1,0,0.1343888,21402 -192701,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1,0,0.5334518,2586 -192713,N#Cc1cnc(Oc2ccc(Cl)cc2)nc1N,0,0.42829734,4863 -192754,COc1cc(C(=O)OCC(=O)NC(N)=O)cc(CN2C(=O)c3ccccc3C2=O)c1OC,0,0.11426671,22487 -192759,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1,0,0.39961654,5714 -192761,COc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC,0,0.35019982,7483 -192765,Cc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.1015042,23020 -192779,Cc1cnc(=O)[nH]c1SCc1cccc(C(F)(F)F)c1,0,0.23375498,14036 -192799,COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1,0,0.70782006,712 -192805,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1,0,0.32384312,8581 -192825,NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.22055754,15051 -192831,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1,0,0.13976823,21040 -192835,CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)NC2(CCCC2)C1=O,0,0.26021364,12159 -192836,N#Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1,0,0.40740788,5488 -192837,COc1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c(OC)c1,0,0.375602,6514 -192838,Nc1ccc(-c2nc3ccccc3s2)cn1,0,0.585247,1811 -192846,O=C(O)c1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12,0,0.14815794,20470 -192863,CCCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.26167205,12082 -192865,Cc1ccc(C(=O)CSc2ccccc2C(=O)O)cc1,0,0.13211839,21532 -192894,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1nc2ccccc2s1,0,0.23292543,14111 -192911,COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)cc1,0,0.35065538,7456 -192932,CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1sccc1C(N)=O,0,0.120457895,22195 -192935,COC(=O)CNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.20090243,16542 -192938,O=C(O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.28546482,10606 -192942,COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,0,0.5594823,2163 -192958,CCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.47795755,3617 -192963,COc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc(OC)c1OC,0,0.30910146,9298 -192966,CC(=O)Nc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1,0,0.09073401,23355 -192971,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.4306805,4808 -192980,Cc1ccc(F)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,0,0.21958259,15118 -193007,O=C(O)COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,0,0.48069474,3559 -193026,COCCN(CCOC)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.13107063,21593 -193032,CC(C)(C)c1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2[nH]1,0,0.2060167,16131 -193034,COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)c1,0,0.19742638,16808 -193048,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.320349,8756 -193050,CC(NC(=O)c1ccc(F)cc1F)C1CC2CCC1C2,0,0.16309382,19397 -193055,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.22006753,15088 -193064,NS(=O)(=O)c1ccc(CCNC(=O)c2ccncc2)cc1,0,0.21059245,15781 -193068,Cc1ccc2c(COC(=O)c3ccccc3OC(F)F)cc(=O)oc2c1,0,0.39234746,5956 -193074,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1,0,0.24571955,13168 -193075,O=C(O)Cc1sc(NC2CCCCC2)nc1-c1ccc(Cl)cc1,0,0.3555538,7264 -193083,O=C1[C@H](O)[C@@H](O)C(=O)N1Cc1ccccc1,0,0.21101438,15750 -193084,CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1,0,0.13516451,21344 -193087,CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,0,0.28408128,10696 -193100,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1,0,0.08534384,23490 -193137,COc1ccccc1C(CNC(=O)c1cc(C)nc2ccccc12)N(C)C,0,0.56177723,2127 -193140,NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.21002677,15823 -193142,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O,0,0.22252999,14906 -193149,COc1ccc(CCNC(=O)c2cnc3ccccc3n2)cc1,0,0.2420614,13428 -193155,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.19587395,16899 -193194,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12,0,0.58621764,1803 -193200,CNS(=O)(=O)c1cc(Nc2ncnc3sccc23)ccc1C,0,0.49374408,3278 -193203,NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.28662375,10530 -193226,Fc1ccccc1/C=N/Nc1ccc(Cl)nn1,0,0.5923221,1737 -193237,Cc1ccccc1C(=O)N1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.20594288,16135 -193257,CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O,0,0.19983234,16627 -193258,COc1cc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc(OC)c1OC,0,0.30828106,9338 -193260,O=C(NC(=S)Nc1ncccn1)c1ccc(F)cc1,0,0.3180087,8863 -193269,COc1ccc(CNC(=O)CC(NC(N)=O)c2ccccc2Cl)cc1OC,0,0.18991876,17358 -193283,COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC,0,0.1726132,18671 -193289,O=C(NCCc1c[nH]c2ccccc12)c1cc(Cl)c2c(c1)OCO2,0,0.47251964,3731 -193307,O=C(c1cccc([N+](=O)[O-])c1)c1ccc2[nH]c(=O)[nH]c2c1,0,0.4326485,4740 -193310,N#Cc1ccc(C(=O)Nc2ccncc2)cc1,0,0.30112475,9724 -193317,O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl,0,0.12112775,22159 -193318,COc1cccc(N=Nc2ccc(O)c3ncccc23)c1,0,0.90255576,58 -193327,O=C(O)/C=C/c1nnc2c3ccccc3cnn12,0,0.30453506,9531 -193338,Cc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1,0,0.533759,2579 -193340,NC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1,0,0.38301557,6261 -193348,COc1ccccc1C(C)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.3731437,6598 -193352,NC(=O)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.07302616,23740 -193381,O=C(CCn1ccnc1)Nc1cc(Cl)ccc1O,0,0.12397581,21992 -193384,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C,0,0.18830138,17470 -193440,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2773933,11094 -193441,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1,0,0.16252185,19452 -193451,COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2,0,0.108163655,22747 -193456,COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N,0,0.5192915,2799 -193473,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1,0,0.13731831,21202 -193482,Cn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.13501936,21352 -193484,CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ccc([N+](=O)[O-])cn3)ccc21,0,0.17772643,18278 -193486,CC(C)c1ccccc1NC(=O)COC(=O)c1cccnc1,0,0.121180125,22157 -193491,N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c(O)cc(=O)[nH]c12,0,0.51544356,2864 -193503,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)C(C)(C)O2,0,0.11591119,22416 -193504,Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1,0,0.20478292,16215 -193505,Cc1ccc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,0,0.10179411,23003 -193507,CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1,0,0.54105335,2460 -193518,N#Cc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.4858584,3444 -193539,Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccn1,0,0.3375571,8001 -193550,CCOc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2C,0,0.17550328,18473 -193574,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)s2)cc1,0,0.27711022,11104 -193588,COc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2,0,0.29443204,10081 -193597,C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,0,0.73193645,579 -193599,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,0,0.14543793,20665 -193607,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0,0.31088215,9211 -193611,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0.4114387,5356 -193620,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1,0,0.19067533,17310 -193628,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)c1,0,0.13859364,21124 -193640,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1,0,0.17714049,18322 -193658,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1,0,0.1000856,23081 -193693,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@H]1c1ccccc1,0,0.6009698,1647 -193695,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCC(C)C)N[C@H]1c1ccccc1,0,0.3255337,8506 -193699,COCCN=C1N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.30543274,9482 -193702,CCN1C(=NCC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCC(C)C)[C@H]1C,0,0.28038067,10930 -193713,COCCN1C(=NCCCOC(C)C)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.14368773,20799 -193731,CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.18475051,17733 -193741,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.09596474,23216 -193742,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.12321686,22040 -193756,Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccn4)CC(=O)N23)o1,0,0.10560418,22855 -193768,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.109027706,22705 -193817,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(N)c1,0,0.319984,8773 -193829,OCCCc1cn(CC2CCCCC2)nn1,0,0.20932154,15886 -193851,Cc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1,0,0.16717401,19094 -193855,CCCCCCc1ccc(N2C[C@H](Cc3ccccc3)[C@@H](CC(=O)NCc3ccc(OC)cc3)C2=O)cc1,0,0.33479363,8113 -193861,C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1,0,0.13915324,21085 -193862,C[C@@H]1CCC(=O)N(C[C@@H](C)CC#N)CC1,0,0.15876192,19742 -193912,N#CC[C@H](Cc1ccccc1)N1CC[C@@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.122069836,22109 -193916,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)c1,0,0.644682,1199 -193923,Cc1ccccc1NC(=O)c1cccc(N2C(=O)C3CCC(C)CC3C2=O)c1,0,0.08667569,23451 -193934,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1OC,0,0.23917992,13618 -193953,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1,0,0.24360397,13327 -193962,Cc1cccc(-c2nc(CS(=O)CC(=O)NC(C)CCc3ccccc3)c(C)o2)c1,0,0.13159053,21563 -193979,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1,0,0.14764282,20519 -193981,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.109740034,22667 -193984,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc2CC1C,0,0.2931169,10155 -193985,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(C)cc3)ccc21,0,0.13975458,21041 -193992,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(C)cc(C)c3)ccc21,0,0.22355378,14818 -194011,COc1cc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)cc(OC)c1,0,0.26919475,11592 -194013,COC(=O)CCCn1nc(NC(=O)COc2ccc(F)cc2)cc1C,0,0.14227086,20883 -194046,Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1NS(C)(=O)=O,0,0.2967027,9968 -194056,CCCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O,0,0.15062924,20314 -194062,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.17475668,18519 -194066,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21,0,0.3023215,9656 -194072,Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1,1,0.23902941,13629 -194100,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O,0,0.3727529,6619 -194109,CC1CCCN(CCCNC(=O)c2ccc(N3CCCC3=O)cc2)C1,0,0.19251433,17157 -194122,COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.28892365,10394 -194124,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCOCC1)C(=O)CO2,0,0.08669768,23450 -194129,Cc1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.3438379,7741 -194132,COc1ccccc1Nc1cc(C(=O)NC2CCCC2)c2ccccc2n1,0,0.61141807,1542 -194137,O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCCCCC1,0,0.45959032,4024 -194149,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,0,0.21230416,15655 -194153,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(Br)cc2)C1,0,0.30698147,9395 -194157,CCOC(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.28760442,10470 -194216,CC1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.2040441,16272 -194221,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCO)n(C)c1=O,0,0.058119405,23899 -194232,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c(C)c1,0,0.33024478,8297 -194247,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1,0,0.12778366,21795 -194249,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1,0,0.15233377,20189 -194271,Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.16251753,19453 -194272,COC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.05137134,23937 -194282,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C,0,0.14430135,20746 -194284,CC(C)NC(=O)CS(=O)(=O)c1ccccc1,0,0.27021125,11529 -194294,COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.41271007,5320 -194300,Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.17241073,18686 -194309,CC(C)CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)CC(C)C,0,0.14685503,20575 -194313,COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.29585198,10005 -194318,CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1,0,0.2731886,11346 -194324,CCC1CCCCN1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.16622804,19170 -194325,CCCCN(CC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.1388917,21104 -194327,CC(C)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.15344103,20104 -194335,O=C(NCC1CCCO1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1,0,0.13968271,21048 -194351,CC1CCCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1,0,0.18683037,17579 -194389,CCn1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.20812376,15959 -194415,CCCCCCc1cc2cc(/C(N)=N/NC(=O)c3ccncc3)c(=O)oc2cc1O,1,0.7925632,310 -194431,CC(C)(C)c1cc(S(=O)(=O)CCc2ccncc2)cc(C(C)(C)C)c1F,0,0.4996069,3166 -194461,Cc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1,0,0.07012376,23779 -194476,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1,0,0.46361408,3933 -194481,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccc(C)n3)cc2)c1,0,0.71775883,666 -194488,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1,0,0.48451445,3478 -194501,CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O,0,0.69529504,797 -194507,O=C(N/N=C/c1ccccc1)c1ccc(N2CCCC2=O)cc1,0,0.6398847,1248 -194525,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1,0,0.29641467,9983 -194530,COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1,0,0.055623986,23914 -194541,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1ccc(Cl)cc1,0,0.16855095,18982 -194545,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.087174654,23438 -194562,CCOC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)CC1,0,0.07913411,23620 -194575,COc1ccccc1N1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)CC1,0,0.5184143,2812 -194586,O=C(N/C(=C\c1cccnc1)C(=O)N1CCC(O)CC1)c1ccccc1,0,0.10113691,23036 -194590,Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccc(Cl)cc2)cc1,0,0.3926659,5950 -194616,Cc1c(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)oc2ccccc12,0,0.2885983,10413 -194626,CCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N,0,0.49614224,3234 -194638,CC(C)COc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1,0,0.48260775,3521 -194660,COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.44578797,4379 -194666,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC1CCCC1,0,0.1256998,21914 -194669,COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c(OC)c1,0,0.36420175,6938 -194671,CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.098668754,23129 -194692,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCCCC3)c(C)o2)c1,0,0.08664539,23454 -194702,CCOc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.12355259,22015 -194721,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCN1CCCC1,0,0.093385845,23289 -194724,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCN1CCOCC1,0,0.09965602,23092 -194731,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)cc1,0,0.6053579,1598 -194732,Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCCN1CCOCC1,0,0.10119639,23033 -194773,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCCCC1,0,0.10468838,22890 -194776,CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OC)ccc21,0,0.45140713,4222 -194785,Cc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.27595684,11181 -194809,O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.23269105,14125 -194817,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1,0,0.34385523,7740 -194818,Cc1cc(C)cc(N(CC(=O)Nc2ccc(C)cc2Cl)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.22282465,14880 -194839,COc1ccccc1N1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.2575547,12333 -194847,O=C(Nc1ccc(F)cc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.302492,9645 -194854,CCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.27988085,10965 -194858,COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]n2)cc1,0,0.336146,8050 -194870,CC(C)c1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.2311859,14239 -194875,COc1ccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)cc1,0,0.22229291,14925 -194882,O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCC2(CC1)OCCO2,0,0.24700704,13070 -194889,CC(NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,0,0.24467877,13261 -194890,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)N2CCCCC2)CC1,0,0.10094233,23042 -194893,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1,0,0.22859271,14428 -194908,COc1cccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]n2)c1,0,0.28996214,10325 -194918,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c(C)c1,0,0.21669473,15319 -194922,O=C(Nc1cccc(F)c1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.27771112,11068 -194923,CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.102348305,22977 -194944,CN1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.4097431,5413 -194953,Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1,0,0.19888443,16705 -194954,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCN1CC(C)CC(C)C1)c1ccc(C(C)C)cc1,0,0.14441796,20733 -194968,O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.26156142,12085 -194970,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccc(F)cc3)ccc21,0,0.12538575,21928 -194976,CCCN(CCC)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1,0,0.19073454,17305 -194981,COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)NC1c1ccccc1,0,0.18689658,17577 -194984,N#CC1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,0,0.45311135,4174 -194987,Cc1nc2ccccc2c2oc(C(=O)N3CC(C)CC(C)C3)cc12,0,0.2250136,14697 -194992,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.21947172,15122 -194999,COc1cc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc(OC)c1,0,0.61552507,1492 -195021,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.1393629,21072 -195026,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCCCC1,0,0.11816913,22292 -195027,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1,0,0.15807295,19785 -195039,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Br)s1,0,0.18215649,17944 -195044,COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1,0,0.22337432,14839 -195054,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2C)c1,0,0.5710181,1987 -195058,O=C(Nc1cccc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.31180528,9170 -195061,CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1,0,0.26382935,11941 -195065,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.23272702,14123 -195068,CCC1CCCCN1CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.19496004,16964 -195083,CCN1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.10706754,22792 -195089,O=C(Nc1ccc(Cl)cc1)C1C2C=CC3(O2)C1C(=O)N(CCN1CCCCC1)C3C(=O)NC1CCCCC1,0,0.3006304,9747 -195090,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2C)c1,0,0.5222757,2748 -195129,Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cccc3Cl)cc2N)cc1,0,0.46120906,3991 -195140,CC1CC(C)CN(CCCNC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)C1,0,0.096936926,23180 -195145,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccccc4OC)ccc3c2=O)c(OC)c1,0,0.25774366,12320 -195155,Nc1cc(OC(=O)c2c(F)cccc2Cl)nn1S(=O)(=O)c1ccccc1,0,0.42298517,5020 -195159,O=C(CNC(=O)C1CCCCC1)NCc1ccco1,0,0.19438343,17010 -195163,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3CC)c21,0,0.20879114,15919 -195175,CC1CCC(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.12305516,22046 -195184,COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)cc1Cl,0,0.22620769,14630 -195208,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)c(OC)c1,0,0.077270515,23664 -195218,COc1cc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc(OC)c1OC,0,0.488983,3380 -195236,COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1OC,0,0.06935779,23793 -195237,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)c(OC)c1,0,0.075628534,23695 -195259,CN(C(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccc(Br)cc1,0,0.23003991,14315 -195260,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.23627034,13841 -195271,CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1,0,0.06842495,23804 -195275,CCc1ccccc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.21229367,15657 -195279,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC,0,0.19035544,17330 -195306,Cc1ccc(O)c(NC(=O)c2cc(-c3ccco3)on2)c1,0,0.36221534,7019 -195343,O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.1951477,16948 -195351,O=C(NCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.2650597,11867 -195359,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.46184194,3974 -195360,COc1cc(NC(=O)c2cc(-c3ccco3)on2)cc(OC)c1OC,0,0.60155493,1642 -195367,O=C(NC1CCCC1)c1cc(-c2cccc(Cl)c2)on1,0,0.31517494,9013 -195400,Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCC(C)CN4CCC(C)CC4)cc32)c1,0,0.19067161,17311 -195408,CCCN(CCC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.20656219,16081 -195411,COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1,0,0.17209631,18722 -195424,Cc1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)c(=O)n(-c2ccccc2)n1C,0,0.2301667,14305 -195435,O=C(NC1CCCC1)c1cc(-c2ccccc2O)on1,0,0.404429,5563 -195440,CC(C)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.2592253,12223 -195446,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2c1=O,0,0.37808645,6429 -195466,COCc1c(C(=O)N/N=C\c2cccnc2)nnn1-c1nonc1N,0,0.34286988,7789 -195468,COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1cccc(F)c1,0,0.65328956,1128 -195477,Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2)c1,1,0.63004583,1348 -195511,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCCOCC2)C(C)C)cc1,0,0.15524751,19982 -195516,C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccncc1,0,0.49035805,3343 -195518,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl,0,0.12343397,22023 -195550,CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C,0,0.14286071,20853 -195553,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1,0,0.24472782,13255 -195555,CCC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2CC1C,0,0.14228873,20882 -195556,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)c1,0,0.41518682,5256 -195560,COc1ccccc1C(=O)N/C(=C\c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.17022382,18853 -195565,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.180693,18059 -195567,COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1,0,0.36128497,7042 -195572,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC1,0,0.12340771,22027 -195581,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(F)c1,0,0.100474305,23068 -195591,CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21,0,0.13608576,21287 -195595,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1cccc(C(F)(F)F)c1,0,0.10102518,23039 -195600,O=C(Nc1cccnc1Cl)c1cc(-c2ccc(F)cc2)on1,0,0.46029976,4012 -195628,CCC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc2CC1C,0,0.21162988,15702 -195630,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.16081116,19573 -195650,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)(C)C)CC3)c21,0,0.089575015,23381 -195658,CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.6023072,1634 -195666,CC1CCCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.459428,4029 -195674,O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccccc2)CC1,0,0.75127286,480 -195680,CCOc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.11760481,22323 -195686,CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)C1CCCCC1,0,0.6877254,853 -195697,CCc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1,0,0.269882,11559 -195701,COc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1,0,0.5635786,2100 -195737,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.23011827,14309 -195749,O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.23712538,13772 -195751,O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccs1,1,0.4054998,5532 -195759,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C(=O)O)cc1,0,0.15322526,20121 -195772,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2OC)c1=O,0,0.12926415,21716 -195773,Cc1c(NC(=O)C(C)Oc2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.2437075,13318 -195780,CNc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)oc2ccccc12,0,0.5640873,2093 -195782,Cc1ccc(S(=O)(=O)Nc2c(C)nc3nc(C)[nH]n3c2=O)c(C)c1,0,0.32231718,8653 -195793,Cc1cccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.31526163,9003 -195814,COc1cccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1,0,0.28397486,10701 -195820,CNc1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)oc2ccccc12,0,0.4261,4922 -195833,O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccc(F)cc1,0,0.24827504,12984 -195873,CCn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)Nc4ccccc4)cc3c21,0,0.34985492,7500 -195877,COc1ccc(OC)c(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)c1,0,0.31698716,8923 -195891,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(Cl)c3)cc21,0,0.4188703,5156 -195901,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(C)c3)cc21,0,0.4126975,5321 -195925,O=C(NS(=O)(=O)Oc1cccc(F)c1)OC[C@@H]1CCCN2CCCCC12,0,0.17225945,18702 -195976,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)CC1,0,0.18349867,17843 -196001,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1Cl,0,0.53194296,2607 -196003,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1,0,0.17162995,18762 -196005,Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.48072186,3558 -196012,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2Br)c1CN1CCCC1,0,0.5131525,2908 -196013,Cc1c(N(C)C(=O)COc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.2040089,16276 -196015,CN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S,0,0.19955304,16653 -196026,Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1,0,0.24386543,13308 -196065,Cc1ccc(F)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.22436987,14747 -196079,CCCCn1c(-c2ccc(C#N)cc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,1,0.37083533,6672 -196088,Cc1cc(C)c(NS(=O)(=O)c2c(C)noc2C)c(C)c1,0,0.43389928,4707 -196096,Cc1cccc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CC(C)OC(C)C3)CC2)c1C,0,0.4344522,4690 -196109,COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CC(C)OC(C)C1,0,0.32897297,8343 -196111,CCCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1,0,0.36098012,7054 -196113,CCOC(=O)C1CCCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.09357256,23283 -196120,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.0807884,23585 -196129,CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.2722793,11413 -196131,Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccc(F)c3)cc2)cn1,0,0.5627636,2108 -196167,COc1ccc(Cl)cc1NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O,0,0.23412147,14010 -196178,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccc(OC)c(OC)c4)c(=O)[nH]c3c2)CC1,0,0.26203975,12057 -196184,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,0,0.25488243,12533 -196211,CC1C(=O)N2CCCc3cc(S(=O)(=O)N(C)Cc4ccccc4)cc1c32,0,0.34188116,7835 -196214,CCOC(=O)c1c(S(=O)(=O)NCC(=O)NCc2cccc(C)c2)c(C)n(C)c1C,0,0.252717,12690 -196225,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n(C)c1C,0,0.21389599,15530 -196236,COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.27621746,11164 -196251,COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1,0,0.16825826,19010 -196264,COc1ccc(CCNS(=O)(=O)c2cn(C)nc2C)cc1,0,0.29343715,10136 -196266,CC1CCCCC1NC(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.11216487,22576 -196268,COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.38937804,6068 -196308,Cc1cccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)CC2)c1C,0,0.17711091,18327 -196320,COc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.289498,10352 -196326,CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)N(CC)CC)CC1,0,0.38670954,6140 -196327,CN(C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)C1CCCCC1,0,0.08838904,23412 -196339,COc1cc(OC)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1Cl,0,0.24492314,13239 -196350,CCOc1ccc(S(=O)(=O)N2CCN=C2Cc2ccccc2)cc1C,0,0.38620833,6153 -196351,Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccno2)cc1,0,0.3652114,6905 -196370,CCOc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.08775858,23425 -196371,O=C(CSc1nccc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.07192175,23751 -196385,COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cc1,0,0.24804212,13002 -196387,CCC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.23787256,13724 -196413,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(F)cc4)nc(C)c3c2C)cc1,0,0.21440294,15486 -196425,Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1Cl,0,0.3375039,8006 -196428,Cc1ccc(O)c(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.2583282,12281 -196431,COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)OC,0,0.12948109,21697 -196495,Cc1ccccc1OCC(=O)Nc1nnc(COc2ccccc2)s1,0,0.2801269,10951 -196516,COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.23751707,13741 -196522,COc1ccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.29337597,10143 -196535,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)CC1,0,0.1486616,20434 -196548,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21,0,0.19292116,17127 -196565,O=C(NCCCN1CCCC1=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15381907,20078 -196582,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccccc4)nc(C)c3c2C)cc1,0,0.2095687,15858 -196597,COc1ccc(CN2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)c(OC)c1OC,0,0.42323,5010 -196598,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)cc1,0,0.2868714,10517 -196605,COc1ccc(CN2CC(C(=O)N3CC(C)CC(C)C3)CC2=O)cc1,0,0.12493203,21953 -196641,COc1ccc(OC)c(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.27889997,11009 -196648,Cc1nn(C(C)C(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.2716573,11442 -196653,CCOc1ccc(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.3124201,9141 -196657,O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.19411103,17033 -196670,CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.052559953,23931 -196673,CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.052559953,23932 -196683,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(OCC)c(OCC)c3)C2)CC1,0,0.10105754,23037 -196691,O=C(NC(=O)N1CCCCC1)c1ccc(Cl)cc1,0,0.31832457,8844 -196693,O=C(CSc1ccc(Br)cc1)Nc1ccccc1N1CCOCC1,0,0.29169968,10230 -196720,CCC1CCCCN1CCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.17957361,18145 -196722,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCC(C)CC3)C2)CC1,0,0.15572919,19950 -196725,O=C(CN1C(=O)COc2ccccc21)N1CCC2(CC1)OCCO2,0,0.11624356,22393 -196729,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3)C2)CC1,0,0.15938558,19695 -196750,COc1cc(C(=O)NCCC(=O)NC2CCCCC2)cc(OC)c1OC,0,0.16683052,19119 -196755,Cc1ccc(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.19094919,17293 -196761,CC1CCC(NC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,0,0.17352733,18607 -196767,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2C(C)CCCC2C)C(=O)CS3)CC1,0,0.058166604,23897 -196769,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)cc1,0,0.18933667,17397 -196770,COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1,0,0.16964565,18903 -196788,O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.2042076,16260 -196793,COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC,0,0.22824956,14459 -196795,CCOC(=O)N1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1,0,0.5608652,2142 -196797,COc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.64754015,1175 -196799,COc1cccc(NC(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.2574281,12350 -196801,O=C1CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1,0,0.26773548,11689 -196809,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CC2)cc1,0,0.20713381,16034 -196828,CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1,0,0.30401188,9552 -196851,Cc1cc(C)n2nc(SCC(=O)NC3CCCCC3C)nc2n1,0,0.15164892,20244 -196854,CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C,0,0.27265418,11387 -196860,CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3)cc21,0,0.17955486,18149 -196862,CCOc1ccc(-c2cc(C(=O)NCCCN3CCCC3)c3ccccc3n2)cc1,0,0.6394822,1255 -196864,C=CCN1C(=O)CSc2ccc(C(=O)NCc3ccc(F)cc3)cc21,0,0.2621588,12049 -196869,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.48232496,3527 -196903,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)c(=O)nc2ccccn23)cc1,0,0.4513652,4223 -196945,Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccco3)c2)c1,0,0.328807,8348 -196952,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CCCC3)CC2)cc1,0,0.12571652,21912 -196958,CCc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1,0,0.23989105,13569 -196961,CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.10966845,22671 -196969,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.20851573,15938 -196981,Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2C)c1,0,0.36920485,6741 -196983,COCCCN(CCNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Cc1ccco1,0,0.15977888,19668 -196994,CC1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.1326211,21502 -197001,COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)c1OC,0,0.44279706,4460 -197004,COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2)cc1,0,0.1230212,22047 -197005,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1,0,0.21537662,15412 -197008,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)C1CC1,0,0.23932712,13601 -197028,CC1CCC(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.21917936,15147 -197030,COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.4190598,5152 -197043,Cc1ccc(NC(=O)CC(C)CC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.37062994,6684 -197078,COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1,0,0.28867346,10409 -197079,CCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.21628655,15346 -197091,CCOc1ccc(NC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccnc3)c2)cc1,0,0.3764958,6479 -197113,COc1cccc(CNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1,0,0.30683056,9406 -197117,O=C(Nc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.2513074,12779 -197120,O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.32773697,8406 -197138,CC(=O)Nc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cc1,0,0.28976265,10337 -197180,Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1,0,0.18647286,17601 -197181,Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCCC1,0,0.12100957,22166 -197188,Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14625908,20611 -197189,Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.12234035,22090 -197196,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1O,0,0.28906605,10382 -197204,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1,0,0.24679513,13084 -197233,CCC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1,0,0.16329233,19378 -197236,Cc1ccc(C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.124647394,21965 -197252,Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccnc2)c1,0,0.19722207,16818 -197287,COc1cccc(-c2noc(CCC(=O)NC3CCCC3)n2)c1,0,0.15065318,20312 -197321,CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1,0,0.23853596,13672 -197373,Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.31387466,9073 -197376,COc1ccc(Cl)cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.110397026,22635 -197390,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,0,0.559281,2168 -197402,Cc1ccc(S(=O)(=O)NC(=O)COc2cc(C)ccc2C(C)C)cc1,0,0.2767106,11129 -197418,O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCC2(CC1)OCCO2,0,0.24425387,13282 -197420,CCOc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1OC,0,0.1772737,18311 -197429,O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.079541214,23610 -197430,O=C(COc1ccccc1Cl)NCc1nc(-c2ccccc2)no1,0,0.16782352,19045 -197442,Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.15721118,19840 -197450,CCC(O)C(C)(C)C,0,0.28938705,10360 -197453,CCC(C)c1ccccc1O,0,0.27845317,11029 -197467,CCSC(=O)N1CCCCCC1,0,0.2695025,11577 -197472,O=C1C=CCCC1,0,0.385863,6161 -197480,C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.6515979,1149 -197499,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.34551352,7657 -197501,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.3696244,6723 -197504,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.17708354,18329 -197513,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.07984899,23601 -197514,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C,0,0.40554747,5531 -197526,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccccc3)C(=O)[C@]12C,0,0.35397044,7329 -197550,CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.20025262,16588 -197567,CCOCc1cc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)ccc1OC,0,0.18864402,17447 -197574,COCCOC1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1,0,0.14866039,20435 -197575,CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1,0,0.16027334,19616 -197587,CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.18667808,17590 -197595,COc1ccc(Cc2nc3ccc(C(=O)NCC4COCCO4)cc3o2)cc1OC,0,0.46044788,4009 -197596,COc1ccc(NC2CCCN(C(=O)C3(C)CCCCC3)C2)cc1OC,0,0.16971721,18895 -197602,Cc1ccc2c(C)c(C(=O)NCC(C)(C)N3CCOCC3)oc2c1C,0,0.33575487,8067 -197607,COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)n1,0,0.5346091,2561 -197608,O=C1CCC(C(=O)N2CCCCCC2)CN1CCc1ccc(Cl)cc1,0,0.13566111,21313 -197611,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccnc3SC)C2)c1,0,0.16590555,19193 -197616,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1,0,0.2774394,11091 -197632,CCn1c(SC(C)C(=O)Nc2nccs2)nnc1-c1ccncc1,0,0.106807314,22800 -197635,Cc1ccc(NC(=O)CSc2nccn2C)cc1F,0,0.22393759,14789 -197637,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1,0,0.15718201,19841 -197640,Cc1ccc(OCc2cc(C(=O)N(CCO)Cc3cccs3)no2)cc1C,0,0.38801906,6101 -197646,O=C(c1cnsn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.11772278,22318 -197653,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.067746565,23812 -197659,CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.17219126,18714 -197669,COc1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c(OC)cc1C,0,0.64139414,1234 -197676,O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2304614,14283 -197685,COc1cc(Cl)ccc1OCc1cc(C(=O)NCCCN2CCCC2=O)no1,0,0.20020805,16591 -197688,COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)=O)CC1,0,0.17523238,18488 -197692,COC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.14552157,20657 -197716,COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H]4CO)cc3o2)cc1,0,0.40324572,5596 -197717,O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccc(Cl)cc1,0,0.1405132,21001 -197724,CCc1nccn1CCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.17410874,18559 -197741,Cc1cccnc1CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.1363562,21266 -197750,CCN(CCn1cccn1)C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.33710694,8019 -197784,Cc1csc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)n1,0,0.20166694,16477 -197785,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCC2CCOCC2)c1OC,0,0.08673402,23449 -197831,Cc1ccccc1N1CCN(C2CCCN(C(=O)COc3ccccc3)C2)CC1,0,0.1344278,21398 -197835,Cc1ccc(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)c(F)c1F,0,0.06866169,23800 -197842,CCN(Cc1cnn(C)c1)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1,0,0.1818453,17971 -197844,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccoc2)C1,0,0.21854621,15188 -197853,COc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)cc1OC,0,0.15523893,19986 -197863,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCCCOC(C)C)C1,0,0.14543584,20666 -197878,C[Si](C)(C)n1ccnc1,0,0.28591934,10575 -197882,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.15307014,20136 -197911,COc1ccc(N2C(=O)N3[C@H](c4ccc(Cl)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)cc1,0,0.21474126,15456 -197916,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.26311028,11991 -197918,O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1,0,0.08470241,23500 -197980,CC(C)c1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0,0.29363075,10129 -198011,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(CCCO)C3)cc2)CC1,0,0.115075625,22453 -198024,CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)CC1,0,0.17281953,18656 -198057,CCN1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.15391971,20067 -198068,COc1ccc(NC2CCCN(C(=O)CSc3ccccc3)C2)cc1OC,0,0.17125563,18782 -198081,COc1ccc(NC2CCCN(C(=O)CCN3CCCC3=O)C2)cc1,0,0.12242826,22080 -198085,O=C(CCC1CCN(C(=O)Cc2c(F)cccc2F)CC1)NC1CC1,0,0.1668547,19115 -198095,Cc1cc(Cl)c2oc(C(=O)N(C)C3CCOC3)c(C)c2c1,0,0.56450355,2087 -198096,Cc1c(C(=O)N(C)C(C)c2ccncn2)oc2c(F)cccc12,0,0.44764268,4332 -198101,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4ccc(CO)o4)C3)cc2)c1,0,0.55988115,2154 -198103,COc1ccc(C(=O)N(C)C2CCCCC2)cc1OC1CCN(C(C)C)CC1,0,0.18082464,18051 -198139,COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.2774394,11092 -198146,O=C(Nc1ccnn1C1CCN(Cc2cccnc2)CC1)c1ccccc1Cl,0,0.19696704,16826 -198158,CC(=O)Nc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1,0,0.123997845,21991 -198160,COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1,0,0.10212965,22990 -198177,O=C(NC(=S)N1CCCC1)c1ccccc1,0,0.41487506,5263 -198178,O=C(NC(=S)NC1CCSC1=O)c1cccc([N+](=O)[O-])c1,0,0.25988892,12178 -198191,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1,0,0.16052243,19592 -198194,O=C(c1ccsc1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.119360745,22235 -198214,CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1,0,0.22824033,14461 -198216,COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCC2)no1,0,0.14095315,20982 -198219,O=C(NCCc1cccnc1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.16005193,19639 -198238,CC(=O)C1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1,0,0.33279037,8201 -198239,CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1,0,0.15627733,19900 -198240,Cn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cn1,0,0.19303651,17120 -198258,COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.1607192,19578 -198261,CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1,0,0.195051,16959 -198266,Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1C,0,0.20209949,16450 -198267,COc1ccc(OCc2cc(C(=O)NCc3nc(C)cs3)no2)c(Cl)c1,0,0.28335252,10743 -198273,COCCCC1CCN(C(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CC1,0,0.121238075,22154 -198275,COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)n[nH]3)no2)c(Cl)c1,0,0.4302393,4817 -198324,CC(C)CCC(=O)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1,0,0.13187045,21545 -198325,CCc1csc(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.09672525,23188 -198332,Cc1cc(-c2nnc(CCC(=O)NCc3cc(F)cc(C(F)(F)F)c3)o2)no1,0,0.09180142,23324 -198358,COc1ccc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c(O)c1,0,0.31779337,8874 -198361,Cc1cccc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2C)n1,0,0.20655927,16082 -198367,CC1=C(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)OCCO1,0,0.38078594,6334 -198390,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.12108061,22162 -198411,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C2CCOC2)CC1,0,0.13868661,21118 -198435,CC1=C(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)OCCO1,0,0.34484288,7691 -198442,CCN(CC)C1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)C1,0,0.45773974,4069 -198444,COc1ccccc1CC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.15472676,20014 -198451,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccc(OC)cc3)C2)nc1,0,0.13455959,21392 -198468,COCC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.46832716,3825 -198482,Cc1[nH]c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2c1C,0,0.3852094,6185 -198488,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(C)c1,0,0.2723188,11409 -198492,Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3)nc2s1,0,0.35885853,7132 -198497,CCOCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3C)nc2s1,0,0.12574399,21910 -198499,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)C1,0,0.20956184,15860 -198509,COc1cccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)c1,0,0.10789555,22759 -198547,COc1cc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc(OC)c1OC,0,0.46583736,3875 -198557,O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1,0,0.28761482,10468 -198576,COc1ccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)cc1,0,0.4644816,3908 -198584,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)c(Br)c1,0,0.27604234,11176 -198588,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCCc2ccccc2)c(C)n1C,0,0.2475038,13038 -198603,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1ccccn1,0,0.25371307,12627 -198608,COc1ccc(CNS(=O)(=O)c2csc(C(N)=O)c2)cc1OC,0,0.2701776,11532 -198611,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c[nH]1,0,0.22705816,14560 -198612,COc1cc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc(OC)c1,0,0.24120289,13486 -198628,Cc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)N1CCOCC1)c(=O)n2C,0,0.14867431,20433 -198639,CCOC(=O)C1CCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)CC1,0,0.1812379,18019 -198642,COc1ccccc1N1CCN(S(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)CC1,0,0.16379939,19353 -198655,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1Cl,0,0.35826555,7155 -198684,CC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1,0,0.6460305,1188 -198717,COc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1,0,0.32717767,8431 -198725,COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(C)on1,0,0.24015357,13549 -198726,COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.53597313,2547 -198739,COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1,0,0.20385663,16286 -198744,COc1ccccc1C(CC(=O)O)NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)CC(C)O2,0,0.13485909,21362 -198765,CCCCc1nnc(NC(=O)CSCc2cc(=O)n3ccsc3n2)s1,0,0.1258564,21903 -198792,CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2)CC1,0,0.20898546,15905 -198793,O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)NCc1ccc(F)cc1,0,0.30347458,9579 -198800,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)ccc21,0,0.17046864,18839 -198804,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,0,0.37833068,6418 -198816,O=C(Nc1ccccc1OC(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15346341,20103 -198852,CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.117327675,22337 -198857,CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.16796881,19032 -198874,Cc1ccc(N(C)S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.37566715,6512 -198876,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1,0,0.30612096,9447 -198889,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4cc(C)ccc4C)C3)ccc21,0,0.2520213,12728 -198906,COc1cccc(C(=O)c2cn(CC(=O)NCc3ccco3)c3nc(C)ccc3c2=O)c1,0,0.48522985,3459 -198910,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,0,0.17408787,18561 -198912,CN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C1CCCCC1,0,0.17704971,18335 -198914,CCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,0,0.19180068,17219 -198927,CC1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1,0,0.11820791,22290 -198959,CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.18551765,17674 -198960,COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.19012181,17347 -198963,Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1,0,0.3150028,9022 -198964,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1,0,0.18872142,17442 -198969,Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1,0,0.38220537,6290 -198973,Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1,0,0.31630996,8958 -198975,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)CC1,0,0.1024838,22968 -198982,COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1,0,0.09501365,23240 -198992,CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)Nc1ccccc1C(F)(F)F,0,0.23234814,14159 -198994,O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)NC1CCCCC1,0,0.1314465,21572 -199001,COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)cc1,0,0.57267946,1966 -199009,Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)N3CCC(C)CC3)c2)on1,0,0.33218548,8230 -199041,Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1,0,0.26368174,11950 -199049,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.14097849,20980 -199058,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCc1ccc(N(C)C)cc1,0,0.19207476,17201 -199069,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NC1CCCC1,0,0.15292451,20147 -199087,Cc1ccc(CCNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)cc1,0,0.31989992,8778 -199092,Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1C,0,0.13885702,21106 -199098,CCCNc1c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(=O)oc2ccccc12,0,0.2354475,13894 -199108,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.13080579,21616 -199112,Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCCCC1,0,0.25313976,12658 -199122,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.16030051,19614 -199126,Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1C,0,0.22222713,14930 -199143,Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1,0,0.62370706,1405 -199149,Cc1nn(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.2860445,10566 -199161,CC(=O)c1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.08468816,23501 -199183,CCCNc1c(NS(=O)(=O)c2ccc(C)c(C)c2)c(=O)oc2ccccc12,0,0.33590508,8063 -199190,CCCNc1c(NS(=O)(=O)c2cccs2)c(=O)oc2ccccc12,0,0.28633228,10544 -199205,CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1,0,0.38173088,6309 -199209,Cc1[nH]c2ccc(C(=O)NCCCN3CCOCC3)cc2c1C,0,0.42582312,4932 -199215,Cc1c(C)n(C)c2ccc(C(=O)NCCc3ccco3)cc12,0,0.36709267,6822 -199229,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.30052102,9757 -199230,CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1,0,0.2275864,14509 -199248,Cc1ccn(C(C)CC(=O)N2CCc3ccccc32)n1,0,0.23888844,13643 -199269,Cc1cc(OCc2cc(C(=O)NCc3cc(C(C)C)no3)no2)cc(C)c1Cl,0,0.36344483,6970 -199274,CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.9318851,38 -199280,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2ccoc2)CC1,0,0.18016736,18097 -199289,CCC(C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O,1,0.9196513,48 -199299,Cc1ccc(C)c(OCc2cc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)no2)c1,0,0.20111682,16517 -199309,CCOC(=O)C1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1,0,0.13675135,21238 -199389,COC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1,0,0.21680924,15312 -199400,CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc(C)oc1C,0,0.29586858,10004 -199406,CCC1C(=O)NCCN1C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.10561062,22854 -199410,Cc1cc(CN(C)C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n[nH]1,0,0.4191191,5150 -199411,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc(Cn4cnnn4)cc3)C2)cc1,0,0.1943449,17015 -199416,COc1ccccc1CN1CC(C(=O)NCCc2ccccc2Cl)CCC1=O,0,0.21533917,15415 -199452,O=C(NC1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1cc[n+]([O-])cc1,0,0.45036522,4256 -199459,Cc1nn(C)cc1CNC(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.08318747,23534 -199485,CCCc1ccc2oc(C(=O)N(C)Cc3ccn[nH]3)c(C)c2c1,0,0.3000865,9783 -199551,COc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1,0,0.34620088,7634 -199586,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccccc1F,0,0.14480184,20713 -199591,COc1ccccc1N1CCN(C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1,0,0.16091397,19566 -199599,CC(CCc1ccccc1)NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.29749712,9920 -199602,CCOc1ccccc1N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.41893506,5155 -199609,CCOc1ccccc1CNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.2841738,10686 -199614,Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2cc3ccccc3n12,0,0.15782471,19801 -199618,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCCN1CCOCC1,0,0.20078173,16548 -199636,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)c1cccc(F)c1,0,0.2608318,12128 -199645,CN(C(=O)c1cc(COc2ccc(F)cc2Cl)on1)C1CCCc2ccccc21,0,0.42399234,4984 -199655,COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCN(C(C)=O)CC2)cc(OC)c1,0,0.117051855,22350 -199664,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)[nH]n2)C1,0,0.23415963,14004 -199668,CCOc1ccc2nc(N3CCC(C(=O)NC4CCCCC4)CC3)sc2c1,0,0.29862645,9856 -199671,COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(Br)c3)c(C)o2)cc1,0,0.086068325,23471 -199709,O=C(NCCc1cccnc1)c1cc(COc2ccc(F)cc2Cl)on1,0,0.29793763,9888 -199720,Cc1ccc2c(c1)N(CCCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)CO2,0,0.24861057,12963 -199723,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC(C(N)=O)CC2)cc1,0,0.2612228,12101 -199725,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCOCC2)s1,0,0.37156174,6656 -199739,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1OC,0,0.13534762,21332 -199740,Cc1nn(CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c(C)c1[N+](=O)[O-],0,0.2000781,16605 -199744,O=C(C1CCC(=O)N(C2CCCCCC2)C1)N1CCN(c2ccccc2Cl)CC1,0,0.14628713,20608 -199750,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)cs1,0,0.1229467,22050 -199751,CN(CCc1ccccc1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1,0,0.40476897,5555 -199759,CCn1ccnc1CNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.15267426,20162 -199760,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCn2cncn2)C1,0,0.20551567,16160 -199778,CC1CCCN(c2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.36499503,6914 -199785,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC(O)CC2)cc1,0,0.32103336,8723 -199790,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(C)CC2)s1,0,0.3526303,7378 -199796,COc1ccc2c(C)c(C(=O)N3CC[C@@H](N4CCC(O)CC4)[C@H](O)C3)oc2c1,0,0.21878119,15173 -199798,O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1,0,0.12253684,22075 -199799,COc1ccc(CCN2CC(C(=O)N3CCC(OC)CC3)CCC2=O)cc1,0,0.12863594,21761 -199819,O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(Cc2ccccc2O)C1,0,0.24812806,12996 -199828,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1,0,0.13986874,21034 -199832,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)OC(C)C2)s1,0,0.28743407,10479 -199846,CCn1nc(C)cc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,0,0.36366653,6956 -199860,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCCC1,0,0.12739861,21815 -199866,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)s2)cc1,0,0.22298105,14873 -199886,O=C(CC1C(=O)NCCN1CCCc1ccccc1)NCCc1ccccc1F,0,0.1511597,20278 -199899,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)n(C)c3ccccc23)CC1,0,0.31713226,8917 -199930,Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CCN1CCCCC1=O,0,0.18052097,18071 -199938,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21,0,0.31562433,8987 -199959,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1,0,0.068507686,23802 -199999,Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2csnn2)cc1C,0,0.32248196,8646 -200018,CCc1nn(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2cc3occc3n12,0,0.18759683,17527 -200028,CCC1CCCCN1CCCNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O,0,0.3366171,8039 -200031,Cc1ccc(Cn2c(C)c3cnn(CC(=O)NC4CCCC4)c(=O)c3c2C)cc1,0,0.305016,9507 -200032,Cc1c2cnn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl,0,0.26421058,11914 -200041,Cc1cc(-c2nnc(CCC(=O)NCCc3ccccc3F)o2)no1,0,0.08155288,23568 -200062,COCc1ccc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)o1,0,0.44720057,4345 -200067,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)CC1,0,0.13768016,21179 -200073,Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1cccc(Cl)c1,0,0.27371004,11310 -200095,COc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC,0,0.45466128,4130 -200102,COc1ccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.14047465,21003 -200103,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cccnc4)C3)ccc2c1,0,0.33941552,7935 -200112,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccco4)CC3)sc2n1,0,0.23901816,13630 -200120,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2n1,0,0.23888758,13644 -200125,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.0726843,23744 -200126,Cc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.15965241,19673 -200135,CC1CCCCC1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.116125874,22401 -200148,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)sc2n1,0,0.18263517,17909 -200158,COc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1,0,0.267339,11713 -200176,COC1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.4512142,4226 -200178,Cc1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1C,0,0.16505417,19253 -200180,COC(=O)c1cccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)c1,0,0.10880979,22717 -200200,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(F)cc1,0,0.35227415,7390 -200211,CCc1nn(C(C)C(=O)NCCc2ccccc2)c(=O)c2cc3occc3n12,0,0.26829633,11649 -200226,O=S(=O)(NC1CCCCC1N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,0,0.2508697,12802 -200229,COc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1,0,0.25893718,12246 -200231,Cc1cccc(C)c1OCC(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.20020074,16592 -200232,Cc1ccc(C)c(N2CCN(C3CCCCC3NS(=O)(=O)c3ccccc3)CC2)c1,0,0.35536918,7273 -200244,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C,0,0.1561878,19912 -200271,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)c1ccccc1,0,0.2069256,16056 -200295,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.22183248,14962 -200306,CCC(Cc1ccccc1)NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.25879124,12257 -200326,CCCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.23159727,14207 -200331,Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)C2CCS(=O)(=O)C2)o1,0,0.2017447,16470 -200332,CCCCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1,0,0.2618883,12070 -200342,Cc1ccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.2066856,16074 -200343,Cc1cccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1C,0,0.22670287,14590 -200344,COc1cccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)c1,0,0.17090124,18805 -200350,O=C(NCc1ccc(Cl)cc1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.17447948,18536 -200362,Cc1c(Cl)cccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.23950183,13588 -200446,COc1ccccc1OCC(=O)NCC1CCCN(Cc2cnn(C)c2C)C1,0,0.18996724,17355 -200485,Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)NCCN3CCOCC3)n12,0,0.33241335,8218 -200491,CCC1CCCCN1CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.20698823,16053 -200495,COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)c1,0,0.38193443,6301 -200508,CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc21,0,0.24411029,13291 -200518,CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21,0,0.28273556,10781 -200533,CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1,0,0.40141022,5659 -200540,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)c(C)c1,0,0.48841912,3390 -200552,CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)n(C)c1C,0,0.27268183,11383 -200568,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCCCCC1)CC(C)O2,0,0.14254759,20872 -200569,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NC3CCCCC3)n12,0,0.23914108,13621 -200575,O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(c2cnccn2)C1,0,0.18970478,17366 -200586,COc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1,0,0.523598,2729 -200605,Cc1cccc(C)c1-n1ncc(C(=O)NC2CCCC2)c1C1CCNCC1,0,0.42719036,4896 -200620,COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(OC)c1,0,0.20991793,15830 -200640,COc1cc(OC)cc(N2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)c1,0,0.304938,9512 -200656,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1,0,0.466878,3854 -200658,Cn1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21,0,0.7523201,472 -200660,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1C,0,0.25117883,12783 -200678,Cc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1,0,0.13328223,21456 -200685,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.26623094,11782 -200704,CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.13636126,21265 -200715,CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,1,0.665857,1028 -200716,COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(OC)c1,0,0.5736183,1950 -200719,CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.16297916,19408 -200726,CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.37992308,6365 -200741,Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.18382086,17820 -200750,CCc1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1,0,0.12220234,22100 -200755,CCOc1ccc(CCNC(=O)CCC(=O)N2CCSc3ccccc32)cc1OCC,0,0.08591627,23473 -200773,CCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1,0,0.16420294,19324 -200776,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1c2ccccc2CC1C,0,0.38828555,6097 -200784,COc1cccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.10861844,22726 -200800,CC(C)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21,0,0.1909168,17296 -200802,O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.14286199,20852 -200803,CCc1nonc1NC(=O)COc1cc(C)c(Cl)c(C)c1,0,0.31791896,8866 -200822,O=C(N[C@H]1CCCCNC1=O)c1cc(COc2ccc(F)cc2F)on1,0,0.27559128,11211 -200837,CC1CN(C(=O)CCC(=O)NCc2ccccc2Cl)c2ccccc2S1,0,0.13310081,21471 -200861,CN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1,0,0.6130788,1523 -200865,CC1CCN(S(=O)(=O)c2nnc(NC(=O)COc3ccccc3)s2)CC1,0,0.16525958,19241 -200869,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(C)c3)s2)c1,0,0.46179384,3975 -200893,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.45357782,4164 -200913,COc1ccc(C(CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCCC2)cc1,0,0.36046302,7076 -200916,Cc1cc2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2cc1C,0,0.41243368,5328 -200918,Cc1nc2nc(NC(=O)c3ccco3)[nH]n2c(=O)c1C,0,0.3951605,5872 -200925,Cc1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1C,0,0.15618949,19910 -200926,COc1ccc(C(=O)NC2CCc3ccccc32)cc1OC1CCN(C(C)C)CC1,0,0.2794008,10989 -200942,NC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.12937924,21705 -200945,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.11221317,22574 -200950,CCC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCCC3)cc2NC1=O,0,0.08942348,23387 -200953,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1,0,0.09392981,23270 -200966,O=C(c1ccc(CS(=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1,0,0.37260583,6623 -200969,COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccc(C)cc4)o3)CC2)cc1,0,0.5290588,2648 -200973,CSc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccccc3Cl)o2)cc1,0,0.42664415,4908 -200997,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1OC,0,0.21079984,15768 -201006,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)N(C)CCO2,0,0.43184045,4773 -201009,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(Cl)cc3)CC1)OCCN2C,0,0.41216987,5341 -201035,Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1C,0,0.4858717,3443 -201041,Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CC(C)CC(C)C4)ncc3c2c1,0,0.22074999,15039 -201044,CC(C)c1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,0,0.14219075,20890 -201069,COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.12107973,22163 -201088,O=C(c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1)N1CCN(c2cccc(Cl)c2)CC1,0,0.53399014,2575 -201102,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.21885872,15165 -201107,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1C,0,0.4683746,3823 -201113,Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)c1,0,0.1990467,16693 -201121,COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.2271287,14556 -201123,COc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,0,0.36594746,6873 -201126,COc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1,0,0.32819372,8387 -201140,CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1,0,0.42044482,5112 -201142,CCC1CCCCN1CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O,0,0.1505815,20317 -201147,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cc(C)cc(C)c4)C3)cc2CC1C,0,0.28727978,10486 -201148,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)cc2CC1C,0,0.25473815,12546 -201150,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)c(F)c3)cc2CC1C,0,0.231126,14242 -201164,O=C(c1ccc(CS(=O)c2ccccc2Cl)o1)N1CCOCC1,0,0.29780668,9898 -201167,CCN1CCN(CCNC(=O)c2cc(Cl)c(NC(=O)C3=C(C)OCCS3)cc2OC)CC1,0,0.2641485,11917 -201184,CN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)CC1,0,0.15857384,19751 -201191,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1Cl,0,0.33347407,8166 -201194,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1ccccc1Cl,0,0.39702696,5801 -201195,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c[nH]1,0,0.18908198,17418 -201205,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccn3)=C2)cc1,0,0.20378193,16294 -201210,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1,0,0.23295422,14107 -201217,CCc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1,0,0.36168537,7026 -201218,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3C)=C2)cc1,0,0.14802265,20478 -201220,COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)c1,0,0.48449475,3479 -201221,CCOC(=O)C1CCN(C(=O)Cn2nc(CC)n3cccc3c2=O)CC1,0,0.11275399,22547 -201225,COc1ccc(OC)c(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1,0,0.22987486,14326 -201226,O=C(NCC1CCCO1)c1cc(-c2ccccc2F)no1,0,0.166772,19128 -201234,COc1ccccc1CCNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21,0,0.2567963,12394 -201247,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.44296542,4457 -201248,Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1,0,0.407246,5490 -201250,CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,0,0.34180287,7838 -201257,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)c1,0,0.48903677,3378 -201268,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)ncc3c2c1,0,0.45517132,4118 -201292,COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4)cc3[nH]c2=O)cc1,0,0.56974185,2001 -201297,CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccc(F)cc3)c2)SCCO1,0,0.26540843,11844 -201299,Cc1cccc(S(=O)Cc2ccc(C(=O)N3CCOCC3)o2)c1,0,0.16350172,19367 -201302,Cc1cccc(S(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,0,0.22483085,14709 -201308,CC1=C(C(=O)Nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)SCCO1,0,0.50692046,3027 -201316,CC(C)CCNC(=O)c1ccccc1NC(=O)C1=CSCCO1,0,0.13764556,21183 -201321,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1,0,0.24950235,12896 -201340,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c[nH]1,0,0.19480641,16976 -201344,Cc1cccc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)c1C,0,0.2989538,9843 -201347,COC(=O)c1cc(S(=O)(=O)N2c3ccccc3CC2C)c[nH]1,0,0.5772147,1905 -201348,COc1ccc(CNC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1,0,0.24039955,13532 -201352,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C(C)CCCC3C)=C2)cc1,0,0.15882449,19735 -201362,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccnc1)CCO2,0,0.070159435,23778 -201372,COc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1OC,1,0.37629536,6489 -201384,Cc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.3452011,7676 -201392,CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.09410709,23266 -201397,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.3210442,8722 -201399,CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.16682015,19121 -201402,CCc1cccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.18894732,17425 -201411,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.27749628,11086 -201437,CCc1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1,0,0.35896775,7126 -201450,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCC(C)C3C)cc2CC1C,0,0.18520351,17692 -201452,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.15391915,20068 -201477,CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)s1,0,0.47408426,3686 -201497,O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1cccc(F)c1,0,0.33777845,7994 -201509,CC1CCCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)C1C,0,0.122051165,22110 -201516,O=C(CCC(=O)N1CCOc2ccccc21)NCCCc1ccccc1,0,0.057344798,23906 -201529,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCN(C)CC1)CCO2,0,0.06627793,23829 -201530,CC1CN(C(=O)CCC(=O)NCc2ccccc2)c2ccccc2O1,0,0.12941654,21700 -201531,CCC1CCCCN1CCCNC(=O)CCC(=O)N1CC(C)Oc2ccccc21,0,0.12305618,22045 -201532,CN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1,0,0.061044,23881 -201543,Cc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1,0,0.4751792,3659 -201559,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21,0,0.297577,9915 -201577,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)CC1,0,0.19485277,16972 -201585,CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.32302037,8615 -201592,CC1Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc2NC1=O,0,0.3082306,9343 -201596,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccccc3C)cc21,0,0.44244608,4473 -201601,CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,0,0.14447674,20727 -201614,O=C(CCn1c(=O)c2cccn2c2ccccc21)Nc1ccc(F)cc1,0,0.34639245,7630 -201615,CCc1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.20708509,16046 -201633,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCCC(C)C4)C3)cc2CC1C,0,0.10682062,22799 -201637,CC1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)C1CC1,0,0.31087336,9212 -201658,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,0,0.18450327,17760 -201663,CCOc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc(OCC)c1OCC,0,0.29293436,10163 -201665,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.17175402,18753 -201669,CCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.25574833,12475 -201679,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.09654232,23192 -201699,CC1CN(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c2ccccc2O1,0,0.14105968,20973 -201707,CC(CNC(=O)CCC(=O)N1CCOc2ccccc21)c1ccccc1,0,0.08554999,23482 -201715,COc1ccc(OC)c(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)c1,0,0.11079728,22621 -201722,Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1,0,0.5548607,2239 -201731,COc1ccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc1,0,0.3432712,7772 -201733,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)C1,0,0.15668757,19876 -201734,COC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)cn1C,0,0.11611604,22402 -201740,CCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C,0,0.13818063,21153 -201742,CN1C(C(=O)Nc2cccc(O)c2)=CC(c2ccco2)=NS1(=O)=O,0,0.24848542,12973 -201756,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.19876337,16716 -201764,CN(C1CCCCC1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.24383129,13312 -201771,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,0,0.31651434,8940 -201781,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.1621562,19483 -201809,CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2OC)s1,0,0.32930475,8335 -201813,CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.27635917,11151 -201827,CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1,0,0.17922713,18168 -201836,Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)n1,0,0.20212434,16448 -201857,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.29777977,9899 -201859,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2snnc2C)cc1,0,0.28096724,10897 -201863,Cc1nn(C(=O)CCC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc12,0,0.19488685,16970 -201891,CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cn1C,0,0.19931693,16679 -201898,CSc1cccc(NS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.28707603,10498 -201900,CC(=O)c1cccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)c1,0,0.23155203,14211 -201908,CCOC(=O)C1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2,0,0.18090045,18045 -201912,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1,0,0.19996832,16614 -201920,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.3700079,6714 -201928,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)c(C)c1,0,0.07939012,23614 -201938,Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.24860008,12964 -201960,COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(OC)c1,0,0.44389638,4439 -201976,COc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1,0,0.2618787,12072 -201983,CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,0,0.42322332,5011 -201989,Cc1ccccc1C(=O)Nc1c(C(=O)N2CCN(C)CC2)cnn1-c1ccccc1,0,0.34094888,7876 -201995,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.107431486,22777 -201998,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCC1)c1ccco1,0,0.08775783,23426 -201999,COc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1,0,0.41549063,5251 -202001,Cc1csc(CN(C)C(=O)c2cn(Cc3cccc4ccccc34)nn2)n1,0,0.29693845,9958 -202006,COCc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1,0,0.17229721,18698 -202017,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)sc2c1,0,0.53808975,2506 -202020,N/C(=N\OC(=O)CC1CCCCC1)c1ccc(Br)cc1,0,0.28819984,10432 -202040,CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(Br)cc1,0,0.21757875,15257 -202044,Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.21112671,15739 -202052,O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12,0,0.45935044,4031 -202058,CCOc1ccccc1N(C)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O,0,0.4978543,3198 -202060,Cc1cc2c(cc1S(=O)(=O)Nc1cccc(C)c1C)n(C)c(=O)c(=O)n2C,0,0.20650563,16089 -202065,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.085478835,23485 -202067,CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)NC1c1ccc(F)cc1,0,0.13642225,21263 -202073,CCOC(=O)C1CCCN(S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)C1,0,0.22327429,14848 -202084,O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCOCC1,0,0.3070449,9391 -202099,Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1,0,0.32547334,8513 -202126,O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2cscn2)CC1,0,0.10356953,22935 -202131,C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.40853614,5445 -202142,CCN(CC)C(=O)c1sc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C(=O)OC)c1C,0,0.115756206,22421 -202146,Cc1cc(S(=O)(=O)N2CCCC(N(C)CCc3ccccn3)C2)c(C)cc1Cl,0,0.28551668,10604 -202157,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCC3CCCC3)c2)CC1,0,0.11028835,22639 -202162,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cnsn3)CC2)cc1,0,0.12982827,21682 -202163,CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1,0,0.2670671,11728 -202170,CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.22288658,14879 -202177,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.10646972,22812 -202201,CC(=O)Nc1ccccc1NC(=O)COc1cccc2ccccc12,0,0.3564791,7225 -202237,CC(=O)c1[nH]c(C)c(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c1C,0,0.41473004,5268 -202243,COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC,0,0.3402064,7909 -202245,O=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1,0,0.19145538,17243 -202253,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCCCC1,0,0.22443153,14743 -202267,CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21,0,0.2457684,13166 -202272,COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc(OC)c1OC,0,0.3410156,7870 -202273,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)ccc21,0,0.27803665,11051 -202279,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.15742561,19823 -202289,Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1C,0,0.22419497,14762 -202292,Cc1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.14399311,20777 -202307,CCN1CCN(c2c(Cl)cccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.6165491,1481 -202310,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(C)c(C)cc2C)CC1,0,0.39951497,5720 -202316,COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1,0,0.44729233,4340 -202320,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1,0,0.43189445,4770 -202326,O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCC1,0,0.19648226,16858 -202332,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13652396,21252 -202335,COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1,0,0.106265806,22819 -202361,CC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(OC1=O)C2(C)C,0,0.20775951,15989 -202381,COc1ccccc1N1CCN(C2CCCN(C(=O)COc3ccccc3Cl)C2)CC1,0,0.16309607,19396 -202394,CN1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.50280267,3099 -202398,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2CC1C,0,0.16206649,19492 -202408,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)cc2CC1C,0,0.11991373,22217 -202413,CCOc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.36067352,7069 -202414,CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.35147768,7427 -202416,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCOCC1)C(=O)c1cccnc1O2,0,0.22226676,14926 -202417,CC1CCCC(C)N1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21,0,0.2168476,15306 -202419,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCCC1C)C(=O)c1cccnc1O2,0,0.21643744,15335 -202430,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCCCC1,0,0.26910648,11601 -202444,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.16948618,18911 -202475,Cc1ccnc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1,0,0.37837934,6413 -202478,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.15405793,20056 -202492,COc1cc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc(OC)c1OC,0,0.5473481,2347 -202508,CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1,0,0.23252276,14144 -202533,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.112141624,22577 -202534,O=C(CNC(=O)Cc1ccccc1)NCC(=O)N1CCCCC1,0,0.13378128,21426 -202553,Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1CC(=O)NCC1CCCO1)n2C,0,0.17060184,18828 -202557,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,0,0.315417,8996 -202585,Cc1ccc2c(c1)N(CC(=O)N1CCC(C)CC1)C(=O)c1cccnc1O2,0,0.24622644,13129 -202587,O=C(CN1Cc2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.22035614,15067 -202643,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12,0,0.17013136,18864 -202654,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12,0,0.10944819,22683 -202655,COc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1,0,0.26967058,11568 -202660,Cc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)cc2)o1,0,0.287308,10484 -202661,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1,0,0.11870141,22268 -202664,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4)CC3)cc2CC1C,0,0.16722035,19088 -202665,CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N4CC(C)CC(C)C4)CC3)cc2CC1C,0,0.11958317,22227 -202667,O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1,0,0.20277233,16384 -202673,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1,0,0.24522145,13215 -202676,CC1CCN(c2ccc3nnc(CCC(=O)NCc4ccco4)n3n2)CC1,0,0.12782653,21792 -202724,CCN(C(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1)c1ccc(OC)cc1,0,0.17185748,18744 -202725,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)cc1F,0,0.13990006,21032 -202728,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12,0,0.28486592,10642 -202766,O=C1CCC(C(=O)N2CCC(O)(c3ccccc3)CC2)CN1CCc1ccccc1,0,0.14938036,20378 -202775,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.20506911,16192 -202778,O=C(CSc1ncn[nH]1)N/N=C/c1ccc(C(F)(F)F)cc1,0,0.28327653,10750 -202788,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCCCN1CCN(c2ccccc2)CC1,0,0.18863636,17448 -202789,O=C(NC1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.2519018,12741 -202791,Cc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1,0,0.1800622,18104 -202840,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1,0,0.33315483,8183 -202852,O=S(=O)(NC(=NC1CCCCC1)c1ccccc1)c1ccc(F)cc1,0,0.23969786,13578 -202860,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NC1CCCCC1,0,0.23778145,13731 -202862,CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.17761572,18288 -202867,CCCCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.10924259,22694 -202892,O=C(c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.26562425,11832 -202897,O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.118709825,22266 -202903,CC(C)c1cc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)no1,0,0.13375257,21430 -202918,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3CCO2)O1,0,0.22729358,14542 -202919,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCc3ccccc32)O1,0,0.23950653,13587 -202920,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCc3ccccc3O2)O1,0,0.24519216,13219 -202933,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(OCc3ccccc32)O1,0,0.19395521,17042 -202934,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.20893387,15909 -202943,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)c1,0,0.16846761,18992 -202952,Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.21930873,15137 -202954,CCOc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1F,0,0.44802046,4319 -202974,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCOCC1,0,0.161863,19504 -202979,O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.17594682,18439 -202986,O=C(CN1C(=O)COc2ccccc21)Nc1ccc(N2CCOCC2)cc1,0,0.14890395,20418 -202998,O=C(Nc1ccon1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.16164322,19518 -203005,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCCC1,0,0.14518249,20682 -203016,CCOc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.12832582,21771 -203025,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,0,0.13015516,21659 -203028,CCc1nnc(SC(C)C(=O)Nc2nccs2)n1C,0,0.106557965,22809 -203032,Cc1ccccc1-c1noc(CNC(=O)COc2ccccc2)n1,0,0.23234984,14158 -203049,Cc1sc2nc(SCC(=O)N3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,0,0.17775884,18276 -203051,Cc1ccc(C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.1194372,22230 -203060,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1ccc(F)cc1,0,0.13591471,21295 -203066,CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1,0,0.20239401,16420 -203081,CCc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.25576705,12473 -203082,Cc1cc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1Cl,0,0.24119434,13489 -203091,CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c1,0,0.15417683,20050 -203105,Cc1ccc(S(=O)(=O)CCC(=O)N(C)C2CCCCC2)cc1,0,0.45172387,4214 -203115,O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1F,0,0.30948922,9276 -203148,O=C(Nc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)c1ccco1,0,0.22249638,14909 -203167,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)c(C)c1,0,0.22835971,14446 -203175,COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1,0,0.17472923,18522 -203192,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2F)cc1NN1CCCCC1,0,0.2333287,14080 -203204,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.10970065,22669 -203214,CCC(CC)Nc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.13693763,21226 -203232,CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1,0,0.45090133,4236 -203235,O=C(O)c1nc(NCc2ccccc2)ncc1Cl,0,0.16747694,19067 -203236,O=S(=O)(/C=C/c1cccc(Br)c1)N1CCOCC1,0,0.36100894,7053 -203250,C=CCNC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O,0,0.41560742,5245 -203257,N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1,0,0.13923086,21080 -203277,COc1ccc(CNC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC,0,0.36249545,7012 -203287,O=C(O)c1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1Cl,0,0.11374097,22510 -203314,CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(Br)c1,0,0.1829755,17879 -203316,CS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.21631943,15343 -203324,COc1cccc(OC)c1OC(=O)c1cnccn1,0,0.31430927,9054 -203334,Cn1c(=O)c2c(nc(N3CCCC3)n2C)n(C)c1=O,0,0.12932132,21711 -203344,COc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.19067131,17312 -203347,Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCO3,0,0.20577121,16144 -203354,Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1,0,0.5442516,2403 -203355,O=C(NCc1cccs1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.16726477,19084 -203365,CC(C)Oc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1,0,0.45392635,4152 -203366,O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(F)cc1,0,0.5810436,1864 -203368,O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1,0,0.16025706,19619 -203383,CCCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1,0,0.18950796,17381 -203395,O=C(O)c1c(-c2ccccc2)oc2ccc(O)cc12,0,0.20934138,15880 -203409,Cc1cc(Br)ccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.37485945,6540 -203414,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.3286597,8358 -203417,O=S(=O)(c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.2927096,10176 -203418,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2,0,0.118874565,22259 -203428,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCC1,0,0.16627385,19165 -203441,COc1ccc(NC(=S)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.28236642,10804 -203442,O=C(CN(C(=O)c1csnn1)c1ccccc1)NCCc1ccccc1,0,0.15040712,20325 -203443,COc1ccc(S(=O)(=O)N2CCC(n3cnc4ccccc43)CC2)cc1,0,0.25262612,12695 -203444,O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1ccccn1)c1ccccc1,0,0.1536228,20087 -203445,O=C(OC(C(=O)NCc1ccccc1)c1ccccc1F)c1ccco1,0,0.17713161,18323 -203478,O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1,0,0.4830488,3510 -203482,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.18003276,18107 -203484,COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1O,0,0.60743797,1577 -203487,O=C(C1CC1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,0,0.34158173,7844 -203499,COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14312126,20835 -203516,O=C(Nc1cccc(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O,0,0.28248662,10798 -203519,O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(F)c1,0,0.26348874,11965 -203521,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCCN(C)C)cc12,0,0.52286875,2740 -203525,O=C(O)c1cc(S(=O)(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1O,1,0.4204612,5110 -203533,COc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.1331059,21469 -203543,COc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1OC,0,0.18086693,18047 -203572,COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)cc1OC,0,0.3829637,6266 -203596,CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.16714652,19095 -203597,CC(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.13860692,21122 -203609,CC(C)c1ccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cc1,0,0.14885348,20421 -203615,Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.16431105,19316 -203630,Cc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1,0,0.2288617,14403 -203632,O=C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N1,0,0.1873161,17544 -203658,CCOc1ccccc1-c1noc(CCCC(=O)NC2CCCCC2)n1,0,0.22969694,14333 -203663,O=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1,0,0.34987858,7498 -203665,Cc1cccc(-c2noc(CNC(=O)c3ccco3)n2)c1,0,0.11634627,22386 -203667,CCOc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1OC,0,0.17169133,18758 -203675,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1,0,0.29978764,9800 -203683,Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c(C)c1,0,0.36405033,6946 -203691,CCOc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1,0,0.36533833,6903 -203692,COc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1,0,0.25326312,12648 -203727,COc1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccco2)c1,0,0.44836617,4308 -203728,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1,0,0.213773,15545 -203730,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)n2)o1,0,0.20304583,16354 -203753,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccncc2)c1C,0,0.35680354,7211 -203772,NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N,0,0.30948156,9277 -203787,COc1cc2c(cc1OC)CN(C(=O)c1oc3ccccc3c1C)CC2,0,0.586682,1799 -203789,COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC,0,0.13269573,21498 -203791,O=C(NC1CCCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.12439704,21974 -203797,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1,0,0.16396946,19336 -203801,O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.18321982,17859 -203810,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)c1,0,0.13648249,21255 -203816,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC(C)=CN21,0,0.13029478,21647 -203825,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1,0,0.2539301,12610 -203827,CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O,0,0.2856818,10594 -203838,CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,0,0.30273002,9624 -203855,COc1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1,0,0.13951802,21061 -203869,COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1OC,0,0.3635875,6963 -203891,NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccncc2)c1N,0,0.36802045,6792 -203907,COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(=O)[nH]c2c1,0,0.41406217,5282 -203913,O=C(CNC(=O)c1ccccc1)OCC(=O)c1cccs1,0,0.13926122,21078 -203931,COc1cc(NC(=O)CSc2nc3ncnc(N)c3[nH]2)c(C(=O)O)cc1OC,0,0.1056686,22851 -203937,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.09808537,23143 -203990,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1csnn1,0,0.18327993,17857 -204000,COc1cc(NC(=O)C2CCN(c3cnccn3)CC2)cc(OC)c1,0,0.25538573,12495 -204006,COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)s2)cc1,0,0.26509988,11864 -204062,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-],0,0.39050004,6029 -204065,Cc1cccc(NC(=O)c2cccc(OC(=S)N3CCOCC3)c2)c1,0,0.23842297,13688 -204073,Cc1c(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.39161414,5989 -204074,COc1ccccc1NC(=O)/C(=C/c1ccncc1)NC(=O)c1ccccc1,0,0.4700289,3781 -204082,COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1,0,0.30810842,9349 -204110,CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cc(C)on2)c1,0,0.1988346,16710 -204112,CC(C)n1nnnc1SCC(=O)NC1CCCC1,0,0.19361702,17064 -204124,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NC1CCCCC1,0,0.23491016,13941 -204135,CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1,0,0.2323416,14160 -204150,CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0,0.22347108,14827 -204162,Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,0,0.08420761,23510 -204185,CCCn1nnnc1SCC(=O)NC1CCCC1,0,0.22142869,14992 -204189,COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c(OC)c1,0,0.123117924,22044 -204195,COCCCn1nnnc1SCC(=O)Nc1nc2ccccc2s1,0,0.20008044,16604 -204201,Cc1ccc(OCC(=O)NCCNC(=O)c2ccc(C)nc2)cc1,0,0.15309618,20132 -204209,CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.11570941,22427 -204224,CCOc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3028457,9617 -204251,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5ccco5)C4)nc32)c1,0,0.1276076,21806 -204253,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2Cl)on1,0,0.22739127,14528 -204265,NC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1,0,0.25398594,12602 -204268,CC1CN(C(=O)CS(=O)(=O)Cc2ccccc2)CC(C)O1,0,0.16046774,19598 -204286,CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)cc1,0,0.12254644,22073 -204291,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1,0,0.4710218,3755 -204293,CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.29829317,9870 -204306,Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3C3CCCC3)c(=O)n2c1,0,0.9468235,23 -204316,Cc1ccc(C(=O)NCCCNC(=O)COc2ccc(C)c(C)c2)cn1,0,0.17835236,18234 -204317,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1O,0,0.25703436,12375 -204318,Cc1ccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,0,0.16967721,18898 -204326,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc(C(C)C)cc3)cc2)no1,0,0.35073936,7454 -204332,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1OC,0,0.22294185,14875 -204347,NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N,0,0.4906662,3336 -204375,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1F,0,0.25022426,12843 -204383,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.17857875,18213 -204384,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.082163714,23555 -204387,COc1ccccc1N(CC(O)CN1CCC(C)CC1)S(=O)(=O)c1ccccc1,0,0.375166,6531 -204395,CC(C)c1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.19296417,17124 -204418,CCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.061962806,23874 -204429,COc1ccc2nc(-c3ccccc3)nc(SCC(=O)NCC3CCCO3)c2c1,0,0.28053942,10917 -204433,COc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)cc1,0,0.2530597,12663 -204451,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3=NCCS3)n2C)c1,0,0.13326909,21458 -204463,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1F,0,0.14423701,20751 -204492,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1,0,0.13070844,21621 -204527,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.09017756,23364 -204534,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccccc1Cl,0,0.4179245,5172 -204543,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1,0,0.18358849,17840 -204570,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1OC,0,0.34487718,7689 -204575,CCCn1c(SCC(=O)N2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07972103,23606 -204577,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2OC)cc1OC,0,0.52501416,2704 -204583,COc1cc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc(OC)c1O,0,0.23456354,13967 -204606,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc2c(Br)cccc12,0,0.6545645,1114 -204614,CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,0,0.58423376,1823 -204616,O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)CC1,0,0.43352857,4719 -204625,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCCC1,0,0.19945437,16666 -204628,COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.24736284,13045 -204635,CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(CC)CC2)cc1,0,0.08116177,23579 -204641,O=C(CSc1nc2ncccc2[nH]1)NC1CCCCC1,0,0.17214695,18719 -204655,O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1ccc(Cl)c(Cl)c1,0,0.17416869,18552 -204669,COc1ccccc1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.18305634,17875 -204672,O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.15545622,19970 -204681,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCOCC2)CCCCC1,0,0.144442,20731 -204683,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.29904932,9838 -204693,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1,0,0.10777813,22762 -204700,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.14639601,20595 -204703,CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06688565,23822 -204704,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.12665588,21855 -204705,Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)O)CC2)cc1,0,0.10229623,22979 -204719,Cc1csc(SCC(=O)Nc2nnc(C)s2)n1,0,0.19594046,16895 -204728,Cc1csc(SCC(=O)Nc2nncs2)n1,0,0.1596538,19672 -204734,O=C(NCc1ccco1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.13730417,21203 -204741,CC1(C)NC(=O)N(CC(O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)C1=O,0,0.27047008,11513 -204749,CCCn1c(=O)c(C(=O)NNC(=O)Cc2ccccc2)c(O)c2ccccc21,0,0.29042006,10299 -204754,C/C(CC(=O)Nc1ccccc1C#N)=N\NC(=O)c1ccncc1,0,0.18789198,17501 -204785,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.34414357,7718 -204788,COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC,0,0.34336874,7767 -204808,O=C(CCn1cncn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14517851,20683 -204816,COc1ccc(C(=O)CCC(=O)Nc2cccnc2)c(OC)c1,0,0.12084941,22174 -204821,CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(CC)cc3)cc2)CC1,0,0.1538836,20070 -204825,O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccco1,0,0.37665606,6472 -204827,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncs1,0,0.4380084,4589 -204844,Cc1ccc(C(=O)C2CCN(CC(=O)NCc3ccc(F)cc3)CC2)cc1,0,0.12920278,21722 -204858,Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c(C)c1,1,0.1714514,18770 -204866,CCOc1ccc(N2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.19264452,17141 -204875,COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1,0,0.15558417,19959 -204890,COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1OC,0,0.25451642,12563 -204895,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)C1CCCCC1,0,0.16152659,19528 -204912,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.25629136,12436 -204917,COc1ccc(C(=O)NNC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)cc1,0,0.26902395,11608 -204920,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1,0,0.18775898,17514 -204925,O=S(=O)(c1ccc2ccccc2c1)N1CCOCC1,0,0.26365358,11951 -204942,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccccc1,0,0.24816728,12993 -204946,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1,0,0.107431486,22778 -204952,CCOc1ccccc1NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1,0,0.18111216,18030 -204973,N/C(=N\OC(=O)c1cccs1)c1cccnc1,0,0.21168415,15698 -204998,Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.17839304,18226 -205021,Cc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N3CCOCC3)C2)cc1,0,0.15418428,20048 -205022,CC1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.16620941,19173 -205024,O=C(CSc1cn[nH]n1)Nc1ccc(O)c(C(=O)O)c1,0,0.13551718,21324 -205034,COc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1,0,0.41147393,5354 -205038,COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)c1,0,0.2673355,11714 -205055,CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1,0,0.17917721,18171 -205058,Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1C,0,0.15268879,20159 -205060,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccccn2)c(OC)c1,0,0.29326263,10148 -205080,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C)c1,0,0.14102665,20975 -205082,Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.10944975,22682 -205088,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccccc1,0,0.14657934,20586 -205097,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.20625842,16113 -205110,COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1,0,0.1600083,19646 -205121,CCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1,0,0.0814436,23571 -205141,Cc1ccc(C)c(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.14914249,20396 -205152,COc1ccccc1N(CC(O)CN1CCCC1)S(=O)(=O)c1ccccc1,0,0.3743665,6555 -205154,Cc1cc(NC(=O)CSc2nc3ccccc3cc2C#N)no1,0,0.63501364,1289 -205161,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1,0,0.26765028,11693 -205170,Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1,0,0.24299282,13368 -205187,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1Cl)C1CC1,0,0.1695899,18906 -205195,CC1CCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1,0,0.099345714,23106 -205202,Cc1ccc(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c(C)c1,0,0.14991997,20349 -205207,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C)CC1,0,0.22411793,14770 -205210,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2cccnc2)cc1,0,0.14140859,20940 -205220,COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1,0,0.17176706,18752 -205230,Cc1cccc(OCC(=O)NNS(=O)(=O)c2ccccc2F)c1,0,0.22027703,15073 -205247,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.13261108,21503 -205251,COCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccoc1C,0,0.18318394,17865 -205254,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1,0,0.09717671,23173 -205257,COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc3c(c2)OCO3)cc1,0,0.18366502,17833 -205267,Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C)C(=O)NC1CCCCC1,0,0.38660955,6147 -205271,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.19011849,17348 -205285,COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.29556927,10021 -205286,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1,0,0.35244405,7383 -205303,COc1cc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)nc2)cc(OC)c1OC,0,0.6991549,773 -205304,COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.17380875,18591 -205352,COc1ccc2cc(S(=O)(=O)N3CCCC(C)C3)ccc2c1,0,0.32648307,8463 -205355,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1,0,0.12510332,21947 -205360,Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCCC2)c1,0,0.14330223,20819 -205373,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.23442028,13981 -205375,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2F)cc1,0,0.20999302,15824 -205410,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccco1,0,0.10826213,22737 -205414,COc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.14628923,20606 -205415,Cc1ccccc1C(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1,0,0.31184706,9166 -205454,CCC(OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccccc1OC,0,0.307286,9384 -205464,CCCCC(=O)Nc1cnc(NC(=O)c2ccco2)cc1C,0,0.2469683,13075 -205481,O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccncc1,0,0.44616625,4369 -205489,COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1,0,0.27893287,11008 -205499,Cc1ccc(CNC(=O)CN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2F)cc1,0,0.27365822,11314 -205513,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.16743131,19073 -205515,O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.17142527,18772 -205519,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCC1CCCO1,0,0.25808322,12298 -205526,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccco1,0,0.16995741,18875 -205531,COc1ccc2oc(=O)c(/C(N)=N/NC(=O)c3ccncc3)cc2c1,0,0.57468855,1935 -205543,CC(OC(=O)CCCC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1,0,0.19103096,17285 -205545,Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.41931635,5140 -205554,CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.37626505,6493 -205565,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCOCC1,0,0.14954665,20368 -205573,Cc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.23390326,14026 -205579,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.15580875,19939 -205581,COc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1OC,0,0.5427823,2436 -205591,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C,0,0.11432417,22485 -205595,COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.06949403,23791 -205602,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1ccccc1,0,0.40128347,5665 -205604,COc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.20120744,16512 -205610,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.082496524,23548 -205622,Cc1cc(C)c(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.2294722,14349 -205647,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.26864663,11632 -205650,O=C(Nc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.16671826,19132 -205685,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)C1CCCC1,0,0.16206214,19493 -205696,O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.1831625,17866 -205726,COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1,0,0.30296966,9612 -205727,COC(=O)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1,0,0.105835736,22843 -205732,COc1ccc(S(=O)(=O)NCc2cccnc2)c2ccccc12,0,0.33455542,8124 -205736,CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12326275,22039 -205745,CCOc1ccccc1N1CC(C(=O)Nc2cc(Cl)ccc2C)CC1=O,0,0.5210113,2764 -205751,Cc1cccc(C)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,0,0.17868103,18208 -205752,CN(C(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1)C1CCCCC1,0,0.37165096,6653 -205758,Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.2032955,16332 -205762,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCCc1ccccc1,0,0.15305509,20140 -205788,Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)C1CSC(=O)C1,0,0.16576014,19203 -205789,O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1Cl,0,0.18624057,17622 -205791,CC(C)C(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCC1,0,0.09025073,23363 -205822,O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.2089215,15911 -205828,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1F,0,0.14399491,20776 -205847,CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1,0,0.07756733,23653 -205848,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1C,0,0.27256766,11391 -205852,O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,0,0.1870248,17570 -205858,CSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)o1,0,0.25717247,12363 -205859,Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.23862302,13663 -205865,O=C(NCC1CCCO1)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.13299814,21475 -205866,COc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.18422791,17785 -205897,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.111647926,22592 -205913,O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1,0,0.22763076,14504 -205915,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1,0,0.0793107,23615 -205916,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1)NCc1ccco1,0,0.18719263,17558 -205918,Cc1sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2c1C,0,0.2843593,10675 -205922,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(C(C)C)cc2)no1,0,0.13481791,21366 -205924,C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.25749227,12344 -205932,Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2CC2CCCO2)c1C,0,0.11622759,22394 -205933,CCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.17772242,18280 -205941,O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.08942425,23386 -205952,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.11035247,22637 -205985,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C,0,0.15183069,20226 -205989,CSc1nsc(SCC(=O)Nc2ccc(O)c(C(=O)O)c2)n1,0,0.14511737,20689 -205993,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.14736146,20537 -205999,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.13222444,21525 -206038,CCc1cc2ccccc2nc1SCC(=O)NC1CCCC1,0,0.28248975,10797 -206040,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1OC,0,0.25000748,12863 -206042,CC1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.15147313,20252 -206060,Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)c1C,0,0.23701577,13785 -206071,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2cccc(Cl)c2)C1,0,0.23281822,14118 -206082,CCOCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.26332638,11975 -206090,CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.16064851,19583 -206108,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1,0,0.20102212,16529 -206109,CC1Cc2ccccc2N1C(=O)C1CC(=O)N(c2ccccc2)C1,0,0.26488686,11881 -206112,CCOc1ccc(N2CC(C(=O)NC3CCCC3)CC2=O)cc1,0,0.09365559,23281 -206117,CCCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.10073411,23054 -206127,Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1cccnc1,0,0.29457143,10075 -206128,Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C,0,0.29787353,9892 -206140,COc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1,0,0.22446127,14741 -206144,CC1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1,0,0.23257427,14140 -206157,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)no1,0,0.12356109,22013 -206160,COc1cccc(C(C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.157329,19828 -206197,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccnc1,0,0.2270536,14562 -206212,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.15354809,20093 -206220,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCOCC1,0,0.11079193,22623 -206226,Cc1cccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c1C,0,0.0890779,23397 -206229,CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21,0,0.3066397,9415 -206259,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.26592934,11801 -206264,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c1,0,0.12141114,22145 -206269,CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.14027494,21014 -206274,O=S1(=O)CCC(NS(=O)(=O)c2ccc3ccccc3c2)C1,0,0.26274422,12012 -206275,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.13341092,21447 -206277,Cc1cc(OCC(=O)NNC(=O)c2cccs2)ccc1Br,0,0.2377621,13732 -206285,Cc1ccc(Oc2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1,0,0.22767858,14499 -206288,CCCn1c(SCC(=O)Nc2ccc(NC(=O)CC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.076323785,23682 -206300,CC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.121842064,22115 -206316,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1F,0,0.12640122,21870 -206317,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)c(Cl)c2)no1,0,0.14782086,20501 -206320,CC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1,0,0.08309996,23535 -206336,CCCc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.26194406,12068 -206343,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(C)c2C)no1,0,0.1686952,18973 -206352,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C)s1,0,0.13529925,21336 -206355,CC(Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1nccs1,0,0.12242,22082 -206358,CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)c5cccs5)C4)nc32)cc1,0,0.10735904,22782 -206360,O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1,0,0.12382875,21999 -206363,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2,0,0.32134533,8699 -206367,COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCCCC1,0,0.21761432,15253 -206375,CCn1c(C)nnc1SCC(=O)NC1CCCC1,0,0.16599044,19185 -206383,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1,0,0.18198606,17957 -206401,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1,0,0.28050345,10920 -206408,CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.10282455,22960 -206410,COc1ccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)cc2)cc1,0,0.21960889,15113 -206415,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1cccc(Cl)c1,0,0.2880882,10441 -206418,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.22683711,14577 -206427,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1OC,0,0.37064478,6682 -206429,Cc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.2149252,15443 -206448,Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)c2csnn2)cc1,0,0.20433176,16247 -206459,O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1,0,0.2444381,13271 -206492,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1-c1ccco1,0,0.18369237,17830 -206502,CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.13951811,21060 -206519,O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)C1CC1,0,0.22927344,14366 -206537,CCOC(=O)c1c(NC(C)=O)sc(C(=O)NC2CCCC2)c1C,0,0.17390233,18580 -206547,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1Cl,0,0.29738542,9930 -206563,CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,0,0.093926206,23271 -206569,COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1nc(C)cs1,0,0.14683889,20578 -206587,Cc1ccc2cc(C)c(SCC(=O)NCC3CCCO3)nc2c1,0,0.26911622,11599 -206590,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)nc(C)n1,0,0.23248254,14148 -206595,O=C(c1cccc(F)c1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.19365641,17060 -206603,CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.27086213,11497 -206616,CC1CCCCN1C(=O)CSc1nnc(-c2cccnc2)o1,0,0.08503135,23494 -206633,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCC(C)C2)no1,0,0.051302455,23938 -206636,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)no1,0,0.119046055,22248 -206644,O=C(Nc1nncs1)c1ccc2c(c1)OCO2,0,0.22845356,14441 -206647,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.09753708,23161 -206678,O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccccc1F,0,0.226273,14620 -206686,NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.23350471,14063 -206704,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.22876897,14411 -206718,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1,0,0.16822536,19013 -206729,O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)C1CCCCC1,0,0.25392336,12611 -206743,CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.102923915,22955 -206748,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1cccnc1,0,0.1768273,18358 -206751,CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1,0,0.118092515,22295 -206753,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.103695914,22929 -206760,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCC2CCCO2)cc1C,0,0.12321023,22041 -206768,COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1,0,0.4558812,4109 -206799,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1,0,0.22323056,14850 -206800,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Br)cc1,0,0.30369264,9565 -206811,O=C1SCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.16318762,19390 -206813,Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.22165151,14975 -206817,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3C)CC2)cc1,0,0.18805195,17489 -206829,COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)on2)c1OC,0,0.148569,20442 -206840,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)nc2)cc(OC)c1OC,0,0.6732012,976 -206841,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCOCC2)cc1,0,0.107923694,22757 -206844,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)[nH]1,0,0.07007436,23780 -206846,Cc1ccc(S(=O)(=O)N2CC(C)C(=O)CC2C)cc1,0,0.2569541,12382 -206847,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ncoc1-c1cccc(F)c1,0,0.46519384,3892 -206855,CCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC,0,0.14419393,20757 -206865,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCc1ccccc1F,0,0.17178851,18750 -206867,CN(C)c1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1,0,0.36490104,6918 -206871,CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1,0,0.10614542,22831 -206881,O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.08626441,23467 -206887,CCc1ccccc1NC(=O)C1CCCN(c2ncccn2)C1,0,0.20342393,16319 -206888,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1)Nc1ccccn1,0,0.13155673,21566 -206901,O=C(NCCNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1,0,0.26931044,11583 -206934,Nc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2,0,0.46300295,3945 -206968,COc1ccc(CNC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)cc1,0,0.16277425,19429 -206972,O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.47553247,3651 -206974,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.19399607,17040 -207000,Cc1cccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)c1,0,0.43754348,4601 -207013,Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.17182685,18746 -207015,O=C(NCc1ccccc1F)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14389692,20782 -207055,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccncc2)cc1OC,0,0.1603275,19609 -207067,COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.3565436,7222 -207068,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1C,0,0.21448939,15479 -207072,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1,0,0.15570402,19954 -207073,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)c1,0,0.1818416,17973 -207074,COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.27593088,11182 -207076,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCC1CCCO1,0,0.31789127,8870 -207079,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC1CC1,0,0.28868252,10408 -207086,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1,0,0.36643562,6852 -207093,O=C(NC1CCCCC1)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CC1,0,0.14910226,20400 -207110,COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccc(C)c2C)cc1,0,0.18413304,17796 -207124,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1C,0,0.20642366,16099 -207151,O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1,0,0.20061105,16559 -207155,Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1-n1cnnn1,0,0.45340553,4169 -207156,CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.15352565,20095 -207161,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)N1CCN(c2ccccc2)CC1,0,0.21522641,15421 -207167,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)Nc2ccccc2)c1,0,0.2464571,13114 -207181,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccccn1,0,0.28442073,10668 -207226,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1,0,0.12602854,21893 -207227,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1,0,0.10497378,22879 -207251,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C1CCCCC1,0,0.12873688,21753 -207255,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1OC,0,0.22726384,14548 -207256,COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.11417562,22490 -207261,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.102670334,22963 -207270,Cc1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.19299534,17122 -207308,CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O,0,0.05413182,23923 -207316,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)c1,0,0.036551666,23972 -207317,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1,0,0.19215411,17194 -207340,CCOC(=O)c1ccc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cc1F,0,0.59893,1662 -207346,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.15685365,19863 -207362,COC(=O)c1cc(Cl)cc2c(C)c(C3(O)CCCCC3)[nH]c12,0,0.536003,2546 -207384,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(F)c2)c1,0,0.17368843,18601 -207390,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2F)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.1447467,20715 -207402,O=C(NCCCNC(=O)c1cnccn1)c1cccc(F)c1,0,0.20289901,16371 -207404,Cc1ccc(OCC(=O)NCCCNC(=O)c2cnccn2)cc1C,0,0.17588907,18449 -207412,CCC(Oc1ccccc1F)C(=O)NCCN1CCOCC1,0,0.17204212,18725 -207413,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1,0,0.18313733,17868 -207423,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F,0,0.09160089,23331 -207450,COc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.10190119,22998 -207464,CCOc1ccccc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.3529799,7365 -207468,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.3819212,6303 -207483,O=C(NC(=S)NCc1cccnc1)c1ccccc1F,0,0.2255852,14666 -207506,COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.08502403,23495 -207514,Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1C,0,0.09931753,23108 -207522,CC(Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17284383,18654 -207536,COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,0,0.17961276,18138 -207576,CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccnc1,0,0.13711147,21218 -207582,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1,0,0.16160256,19522 -207584,CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C1CC1,0,0.124157436,21984 -207594,CCc1nc(SCC(=O)Nc2ccccc2OC)c2c(C)c(C)sc2n1,0,0.54706335,2354 -207613,COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.18923853,17408 -207618,O=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCCC1,0,0.10049952,23064 -207625,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(OC)c1,0,0.2001539,16596 -207631,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NC1CC1,0,0.2025593,16407 -207640,O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc(O)c1,0,0.23062408,14272 -207641,Cc1cc(NC(=O)CSc2nc3c(C)cccc3cc2C)no1,0,0.39359477,5913 -207644,COc1ccc(-c2nnc(N(C)C(=O)c3ccco3)s2)cc1OC,0,0.4671588,3848 -207652,COc1ccc(C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCC2)cc1,0,0.2782663,11033 -207656,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.31133333,9189 -207666,COc1ccccc1OCC(=O)N1CCN(C(=O)COc2ccccc2OC)CC1,0,0.14923885,20388 -207672,O=C(O)/C(=C\c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1,0,0.72455025,621 -207673,Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.3161197,8966 -207713,O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)c2cccs2)CC1,0,0.23827988,13697 -207716,Cc1ccc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.18629266,17617 -207723,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)cc1,0,0.29260632,10184 -207730,O=C(CN(CCc1ccccc1)C(=O)c1csnn1)NCc1ccc(F)cc1,0,0.1567715,19872 -207737,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.16813815,19020 -207740,O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NCc1ccccc1,0,0.22562897,14663 -207751,Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(Cc4ccco4)c3nc12,1,0.9768321,2 -207773,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2,0,0.06956691,23790 -207781,Cc1ccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.23410666,14012 -207802,CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Cl)ccc3O)cc2)s1,0,0.46626556,3865 -207814,O=Cc1c(-c2ccccc2)cc2oc3ccccc3cc1-2,0,0.8338803,191 -207818,O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2c1nnn2Cc1ccccc1,0,0.12283076,22055 -207831,COc1ccccc1NC(=O)CSc1nnnn1C1CCCC1,0,0.15204544,20210 -207841,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1,0,0.15397388,20063 -207852,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc1,0,0.18913384,17414 -207854,O=S(=O)(NCCCN1CCOCC1)c1ccc(Cl)cc1,0,0.2629721,12001 -207862,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2C)no1,0,0.1600339,19642 -207867,O=C1/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC(=S)N1CCS(=O)(=O)O,0,0.5767127,1909 -207876,CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1C,0,0.1600971,19634 -207880,CCOc1ccccc1NC(=O)c1cnc(NS(=O)(=O)c2ccccc2)nc1,0,0.41220066,5340 -207888,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1,0,0.5744241,1940 -207916,COc1ccc2cc(S(=O)(=O)N3CCCC3)ccc2c1,0,0.31875148,8829 -207920,NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2,1,0.81782633,234 -207923,CCOC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.15734763,19827 -207940,COc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.32741818,8418 -207961,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.3064868,9424 -207988,NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N,0,0.3693213,6734 -207993,CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1,0,0.13561724,21316 -208019,CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.14857703,20441 -208026,COc1ccccc1C(=O)NNC(=O)C1CCCO1,0,0.2548634,12535 -208029,CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1,0,0.16418426,19326 -208037,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc2ccccc2c1,0,0.5926271,1729 -208051,Cc1ccc(-c2nnn(CC(=O)N(CCCO)C(C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1,0,0.22572885,14657 -208059,CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.20805673,15965 -208068,Cc1cccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1C,0,0.4735532,3701 -208073,CC(C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.16724461,19085 -208081,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-],0,0.2872397,10489 -208110,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.19759555,16793 -208120,COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1,0,0.311827,9167 -208134,Cc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1C,0,0.25390473,12614 -208147,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)c(C)c1,0,0.1223247,22092 -208156,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1269287,21843 -208171,Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3o2)no1,0,0.3284629,8376 -208173,CC(=O)NCCc1nc2cc(NC(=O)COc3cccc(C)c3)ccc2n1C,0,0.3375071,8005 -208176,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC1,0,0.13348283,21442 -208179,O=S(=O)(Nc1ccc(F)cc1)N1CCOCC1,0,0.11692885,22358 -208182,Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)no1,0,0.24544612,13196 -208185,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c1,0,0.21465912,15462 -208194,Cc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(F)cc2)cc1,0,0.1577452,19805 -208231,O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1,0,0.30641314,9430 -208236,O=[N+]([O-])c1cccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.24684082,13082 -208245,O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1,0,0.36260203,7004 -208249,CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1,1,0.14936799,20381 -208258,CC(c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccccn1,0,0.3354686,8078 -208266,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.13643663,21259 -208283,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1C,0,0.25706607,12369 -208284,Cc1csc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)n1,0,0.17324343,18626 -208295,O=C(Nc1cccc(Cl)c1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.14413705,20765 -208304,CCN1CCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)CC1,0,0.09926212,23109 -208323,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@@]12C,0,0.221866,14957 -208333,Cc1cccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)c1,0,0.37168,6650 -208338,COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCC1,0,0.4753944,3654 -208359,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCCc1ccccc1,0,0.124710545,21963 -208364,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)NC1CCCCCC1,0,0.094113365,23265 -208365,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1,0,0.10040805,23069 -208371,O=C(CCC(=O)N1CCOc2ccccc21)N1CCOCC1,0,0.08221506,23553 -208377,Cc1nn(CC(=O)N2CCOCC2)c(=O)c2c1sc1ccccc12,0,0.22871213,14418 -208380,CCN1CCN(CCCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.24879964,12944 -208390,Cc1cccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.28382453,10710 -208404,COc1ccc(C)cc1NC(=O)C/C(C)=N/NC(=O)Cc1cccc2ccccc12,0,0.3520777,7396 -208415,COC(=O)CNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,0,0.19587226,16900 -208429,CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3=O)C1,1,0.32266814,8636 -208437,Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccc3)=C2)cc1,0,0.23078154,14263 -208439,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)=C2)cc1,0,0.45621824,4096 -208444,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1OC,0,0.24938701,12902 -208451,CCOC(=O)c1cc(S(=O)(=O)NC2CCCCC2)cn1C,0,0.10066348,23058 -208456,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCC1CCN(Cc2ccccc2F)CC1,0,0.3107913,9222 -208487,CCOCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21,0,0.09375744,23276 -208491,CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.36364788,6958 -208499,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.21872218,15177 -208517,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1,0,0.21295333,15608 -208518,Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1,0,0.1719307,18731 -208534,Cc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.18000378,18111 -208548,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C)CC3)c(=O)c2c1C,0,0.12137725,22147 -208549,Cc1sc2ncn(CC(=O)NCCCC(=O)NCc3ccc(F)cc3)c(=O)c2c1C,0,0.16929168,18925 -208563,COc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(OC)c1,0,0.13930137,21077 -208564,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(C)CC1,0,0.05765852,23903 -208566,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.035421897,23974 -208568,COc1ccc(CNC(=O)C2CCN(c3cc(C(=O)Nc4cccc(OC)c4)ccn3)CC2)cc1,0,0.3390724,7943 -208569,COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1,0,0.5258028,2693 -208579,COc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.15098245,20288 -208601,COc1cccc(CNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1,0,0.21460117,15471 -208612,Cc1nn(CC(=O)N2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.36618227,6863 -208621,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2C)c1,0,0.16281232,19423 -208626,O=[N+]([O-])c1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.25008222,12854 -208642,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1,0,0.1944965,17000 -208655,CCOc1ccc(N(CC)C(=O)CCS(=O)(=O)c2cccc3nonc23)cc1,0,0.2861313,10560 -208659,CCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.20985234,15836 -208662,CCN(C(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O)c1cccc(Cl)c1,0,0.23511149,13927 -208666,O=C(NCc1ccccc1Cl)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.11936422,22234 -208679,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.27144942,11457 -208680,Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2C)c1,0,0.20844448,15942 -208681,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.19101806,17287 -208685,Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1,0,0.2529694,12671 -208700,Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)C2,0,0.3844848,6211 -208716,Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.28189555,10840 -208733,CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ncccc3C)C2)c(C)n(C)c1C,0,0.35895956,7127 -208748,COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.29963556,9810 -208749,Cc1c(C(=O)NCCN(C)C)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.25271383,12691 -208756,CC1CCCCC1NC(=O)CCCCn1c(=O)[nH]c2ccsc2c1=O,0,0.11140922,22602 -208762,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2854145,10609 -208763,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O,0,0.29589757,10003 -208769,Cc1ccc(CN2CCSc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc32)cc1,0,0.2735171,11322 -208775,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.101641655,23014 -208784,COc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.6554204,1108 -208787,COc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3,0,0.49580196,3240 -208788,CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)c2ccccc2O1,0,0.21628423,15347 -208808,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)CC1,0,0.2957512,10013 -208809,CCOc1ccc(CCNC(=O)c2ccc3nc(CC)c(CC)nc3c2)cc1,0,0.65747637,1096 -208844,O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCCCC1,0,0.18460086,17747 -208855,COc1cccc(-c2cc(C(=O)NCC3CCCO3)on2)c1,0,0.17586449,18453 -208856,O=C(NCCCN1CCOCC1)c1cc(-c2ccc(F)cc2)no1,0,0.20914607,15895 -208859,COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.19320674,17102 -208866,CCCN1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1,0,0.22203414,14945 -208872,CCN(c1ccccc1)S(=O)(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.42240757,5043 -208875,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc21,0,0.2546365,12552 -208887,CN(Cc1ccco1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1,0,0.12864268,21760 -208892,CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2,0,0.32225084,8656 -208893,CCOc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1,0,0.33778608,7993 -208905,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2)on1,0,0.4398523,4537 -208907,COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1,0,0.3503102,7475 -208928,CCCN1CCN(C(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)CC1,0,0.13322194,21461 -208931,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4cc(C)ccc43)c2=O)CC1,0,0.14629395,20605 -208934,CCN1CCN(C(=O)Cn2nc(C)n3c(cc4c(OC)cccc43)c2=O)CC1,0,0.14143488,20937 -208944,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.2801793,10947 -208951,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCc1ccccc1)OCC(=O)N2,0,0.12512091,21945 -208952,O=C1COc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2N1,0,0.13446552,21396 -208974,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC(C)Cc1ccco1,0,0.2096642,15846 -208975,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cccc(CN2CCCC2)c1,0,0.45894402,4042 -209018,CCOc1ccc(NC(=O)NNC(=O)c2cc3sccc3[nH]2)cc1,0,0.3418497,7836 -209050,CN(C)CCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,0,0.10579838,22845 -209063,Cc1ccc(N(C)S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1C,0,0.62506205,1398 -209065,Cc1[nH]c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc2c1C,0,0.39401776,5902 -209067,COc1ccccc1CNC(=O)c1ccccc1C(=O)NC(CC(C)C)C(=O)NCc1ccccc1OC,0,0.12190907,22111 -209068,COc1cccc(CNC(=O)CCNC(=O)c2ccc(Br)o2)c1,0,0.10910267,22699 -209069,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccc(Cl)cc1,0,0.23227274,14164 -209086,CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1,0,0.29173476,10227 -209089,Cc1ccccc1-c1nnc(CN2CCN(C(=O)c3ccco3)CC2)o1,0,0.12024578,22205 -209095,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Br)s3)c(=O)n2[nH]1,0,0.38280582,6273 -209105,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCCC1,0,0.2691204,11598 -209140,CCOC(=O)N1CCN(S(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)CC1,0,0.14413546,20766 -209160,COc1cccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,0,0.1604959,19596 -209163,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCCc1ccccc1,0,0.25198615,12733 -209180,COC(=O)c1ccc(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)cc1,0,0.12377402,22001 -209183,COc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1,0,0.23515117,13921 -209191,O=C(c1ccc(CS(=O)c2cccc(Cl)c2)o1)N1CCN(c2ccccn2)CC1,0,0.40361178,5585 -209209,Cc1cc(C)n(C(C)CC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.1469104,20572 -209240,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)c1,0,0.2340823,14015 -209266,O=C(NCc1ccc(Cl)cc1)c1ccc(CS(=O)Cc2cccc(Cl)c2)o1,0,0.3916652,5986 -209269,COc1cccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)c1OC,0,0.08145353,23570 -209285,Cc1nn(CC(=O)NCCCN2CCCCC2)c(=O)c2cc(-c3ccccc3)nn12,0,0.22026436,15077 -209288,Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.16013272,19631 -209292,O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1,0,0.6387242,1265 -209293,Cc1cc(Br)ccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C,1,0.4485048,4305 -209300,Cc1ccc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1F,0,0.34526047,7674 -209306,Cc1occc1C(=O)N/N=C/c1c(O)ccc2ccccc12,1,0.8774252,96 -209309,COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.4536314,4161 -209316,CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.23109943,14243 -209340,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)N1CCCC1,0,0.19925217,16684 -209354,CCC(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1,0,0.14885285,20422 -209357,COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)C1,0,0.2815236,10860 -209380,COc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.18272994,17901 -209383,COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)C(=O)N4)CC2)c1,0,0.30345178,9582 -209386,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1,0,0.4542096,4144 -209388,Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)(C)C)CC2)cc1,0,0.38455608,6207 -209403,Cc1ccc(OCC(=O)N/N=C\c2cccn2C)c([N+](=O)[O-])c1,0,0.47235176,3736 -209432,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.16173266,19511 -209438,O=C(Nc1ccc(Br)cc1Br)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.35436648,7316 -209444,COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C,0,0.20376098,16298 -209453,Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1,0,0.5952784,1690 -209454,COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.63403845,1299 -209458,O=C(c1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.21386844,15533 -209463,COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)C2CCS(=O)(=O)C2)cc1,0,0.28112656,10888 -209477,Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10871063,22722 -209480,COc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.113436006,22521 -209515,O=C(c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc(F)c1,0,0.29303756,10159 -209532,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21,0,0.19928052,16681 -209535,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc(OC)cc3)ccc21,0,0.10647013,22811 -209545,COc1ccc(N(CC(=O)Nc2ccc(C)c(F)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3450661,7684 -209548,Cc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.18604417,17634 -209554,O=S(=O)(c1ccccc1F)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1,0,0.17545757,18479 -209587,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1,1,0.9729465,4 -209590,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.36767736,6803 -209616,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)CC1,0,0.18749171,17531 -209631,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1,0,0.14852229,20449 -209641,CC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccccc21,0,0.16720381,19091 -209661,COC(=O)c1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.42135912,5080 -209670,COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.25695682,12381 -209680,O=C(O)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.2619784,12063 -209690,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C,0,0.10477684,22887 -209723,CCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1,0,0.17634444,18401 -209732,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCCCC1,0,0.15718201,19842 -209742,Cc1cc(Cl)c2oc(C(=O)NC(C)c3ccncn3)c(C)c2c1,0,0.5944931,1703 -209749,Cc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C,0,0.427006,4901 -209775,Cc1nccn1CCCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.13471521,21375 -209779,CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1,1,0.22638486,14614 -209780,CSc1ccccc1OCc1cc(C(=O)N2CCc3c(Cl)cccc3C2)no1,0,0.26847148,11640 -209785,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl,0,0.25780332,12317 -209787,Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.16450891,19299 -209797,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.15819722,19777 -209798,COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)cc1,0,0.21097489,15755 -209817,Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccc(Cl)c(C)c3n2)cc1,1,0.67648643,939 -209822,COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)CC2)c1,0,0.37861705,6406 -209830,Cc1ccc(OCc2cc(C(=O)NCCn3cccn3)no2)cc1C,0,0.2060129,16132 -209833,COc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1,0,0.18198554,17958 -209849,CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCOCC1,0,0.15825568,19769 -209855,CCOCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCC(C)C3C)ccc2c1=O,0,0.2137106,15551 -209857,O=C(CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O)NCC1CCCO1,0,0.20280193,16380 -209865,CC(C)c1ccc(NC2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1,0,0.32193056,8679 -209866,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(OC)C3)cc2)CC1,0,0.14768064,20514 -209869,CC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3cccc(F)c3)ccc2o1,0,0.25750253,12342 -209887,O=C(COc1ccc(Cl)cc1)NC1CC1,0,0.23897694,13635 -209902,CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1,0,0.3331004,8185 -209908,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)NCc3ccc(Cl)cc3)cc2CC1C,0,0.25686792,12390 -209919,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2ccco2)CC1,0,0.35738,7189 -209925,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)c2ccc(=O)oc2)C1,0,0.35619727,7235 -209932,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,0,0.35553542,7266 -209948,COc1cccc(NC(=O)CCc2c(C)nc3nc(CNC(=O)c4cccc(F)c4)nn3c2C)c1,0,0.21370386,15552 -209954,COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1,0,0.12731117,21822 -209991,N#CCCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1,0,0.39952874,5718 -210003,COc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)ccc1OC1CCN(C(C)=O)CC1,0,0.1290863,21729 -210018,COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cccc(C)n3)cc2)CC1,0,0.13783193,21175 -210019,Cc1ccc(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cc1F,0,0.2934244,10137 -210036,Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C,0,0.18883824,17432 -210073,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)cc1OC,0,0.21133421,15724 -210083,CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1C,0,0.23607217,13854 -210093,COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C,0,0.13130367,21580 -210109,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)c(OC)c1,0,0.15001479,20346 -210112,Cc1ccn(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1,0,0.19555363,16923 -210143,Cc1cnc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cn1,0,0.46427798,3918 -210176,O=C(NCC1CCCN(Cc2nccs2)C1)c1cccc2ccccc12,0,0.32197404,8675 -210188,CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1,0,0.21712723,15289 -210193,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCN2Cc3ccccc3C2=O)c1,0,0.3352562,8088 -210205,CCCn1cc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c(C)n1,0,0.32297698,8619 -210206,O=C(NCCc1ccccc1Cl)c1cc(COc2ccc(F)cc2F)on1,0,0.24818191,12992 -210215,Cc1cccc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)c1,0,0.32490522,8528 -210218,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnc4ccc(C)cc34)C2)CC1,0,0.515766,2859 -210219,COc1ccccc1OCC(=O)NCC1CCCN(Cc2cnn(C(C)C)c2)C1,0,0.2105368,15784 -210221,O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1Cl,0,0.3440871,7724 -210228,CC(C)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.22881536,14409 -210230,CC1CCCCN1C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21,0,0.29545814,10026 -210239,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)N3CCCCCC3)c2)CC1,0,0.10892218,22711 -210247,Cc1cc(NC(=O)COc2cccc([N+](=O)[O-])c2)no1,0,0.23106694,14247 -210249,Cc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)no1,0,0.12386363,21997 -210280,CC(=O)Nc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.21842526,15200 -210304,Cc1cccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.22313082,14863 -210321,O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCCC1,0,0.6755145,948 -210330,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.11244585,22561 -210345,Cc1cc(OCC(=O)NNC(=S)NCC2CCCO2)cc(C)c1Cl,0,0.27011687,11539 -210364,COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.19754905,16800 -210366,COCC1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,0,0.14380635,20790 -210369,O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1,0,0.22868167,14422 -210377,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)N1CCCC1,0,0.23088579,14255 -210397,CCOc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1,0,0.15574768,19949 -210398,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1OC,0,0.06797772,23808 -210401,CC(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccco1)n2C,0,0.30667615,9414 -210403,COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1,0,0.32549644,8510 -210408,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C,0,0.2115924,15703 -210414,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nnc1-c1ccncc1,0,0.2065517,16084 -210418,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCCc1ccccc1,0,0.20454958,16231 -210420,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)Nc3ccc(C)cc3)cc2CC1C,0,0.32700515,8434 -210432,CC(C)N(CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1,0,0.35496542,7289 -210482,Cc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N,0,0.43222103,4757 -210505,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1,0,0.0658612,23834 -210523,CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ncccn1,0,0.12100357,22167 -210524,CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.12665857,21854 -210526,O=C(NCCCN1CCOCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1,0,0.11353863,22518 -210537,COc1cc(S(=O)(=O)NCc2ccc(F)cc2)ccc1-n1cnnn1,0,0.3178122,8873 -210570,O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.14004014,21026 -210586,CCOc1ccc(NC(=O)N2CCC(NC(=O)C(Cc3cccc(F)c3)NC(C)=O)CC2)cc1,0,0.10569138,22849 -210606,Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3)CC1)C(=O)C(C)O2,0,0.15072973,20307 -210608,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1,0,0.32427037,8554 -210624,Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.36707902,6824 -210637,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.1382851,21149 -210644,Cc1ccc(S(=O)(=O)NC2=NCN(C(C)C)CN2)cc1,0,0.20957357,15857 -210648,O=C(NCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,0,0.3157159,8983 -210661,CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.25323153,12650 -210683,Cc1ccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)cc1,0,0.13407947,21413 -210686,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,0,0.16728628,19082 -210698,CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1,0,0.24611923,13140 -210701,COc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C2CC2)C3)cc1,0,0.24028553,13540 -210711,O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(F)cc1,0,0.23211427,14175 -210728,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccco1,0,0.28416842,10687 -210739,CC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.15120758,20271 -210772,CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1,0,0.12840457,21768 -210778,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1F,0,0.2194586,15124 -210788,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C(N)=O)CC1,0,0.21748427,15266 -210802,COc1cccc(NC(=O)CSc2nnc(NC(=O)C3CCC3)s2)c1,0,0.14836824,20457 -210805,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.15602773,19922 -210815,COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.31384668,9074 -210820,O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1cccnc1,0,0.30437496,9537 -210827,Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1,0,0.39061376,6022 -210830,CCN(C(=O)CSc1nnc(COc2cccc(C)c2)o1)c1nc(C)cs1,0,0.16149788,19529 -210839,Cc1ccc(N2CC(C(=O)N3CCOCC3)CC2=O)cc1C,0,0.09279797,23297 -210847,Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1C,0,0.19202687,17205 -210848,CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)NC(=O)c1ccccc1Br,0,0.16905311,18951 -210872,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl,0,0.20684436,16063 -210875,C=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1,0,0.3313137,8261 -210882,O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.15360157,20089 -210887,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1O,0,0.18413074,17797 -210900,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.18286036,17891 -210914,COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1,0,0.5166575,2837 -210932,COc1ccc(NC(=O)NC2(C(=O)N3CCN4CCCC4C3)CCCCC2)cc1,0,0.18044667,18079 -210939,Cc1cccc(-c2nc3c(s2)CCc2onc(-c4ccc(Br)cc4)c2-3)c1,0,0.71413547,682 -210946,CCN1C(=NCCCCO)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.15933557,19699 -210955,Cc1ccc(S(=O)(=O)N(CC2CO2)c2cccc([N+](=O)[O-])c2)cc1,1,0.32777023,8404 -210959,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)CC1,0,0.1526371,20163 -210968,CC1(C)CC(NC(=O)c2ccc(Br)o2)CC(C)(C)N1,0,0.12737563,21816 -211006,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCCC3)n2C)cc1,0,0.1498977,20352 -211044,Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]n1,0,0.49523082,3250 -211046,O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCC1,0,0.10879911,22718 -211060,Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2966828,9969 -211061,CN1CCC(=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1,0,0.28068864,10911 -211064,CC(C)(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.28623274,10552 -211069,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,0,0.18787561,17503 -211072,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1)Nc1nccs1,0,0.15931857,19703 -211080,CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)c1=N)c1ccccc1,1,0.9531648,15 -211093,Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3C)CC2)cc1,0,0.09208644,23317 -211094,Cc1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1,0,0.2378707,13725 -211114,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccccc2O)CC1,0,0.28906012,10383 -211136,Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.10655828,22808 -211141,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1O,1,0.466092,3870 -211152,O=S(=O)(NC1CCCC1)c1ccc(-n2cnnn2)cc1,0,0.14124061,20958 -211160,CCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1,0,0.3446419,7697 -211172,CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccco2)cc1,0,0.14588226,20630 -211192,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.26386124,11938 -211194,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.11663405,22369 -211205,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.075220026,23703 -211218,Cc1ccnc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC(C)C)c2ccc(F)cc2)c1,0,0.14250004,20874 -211219,COc1ccc(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)cc1,0,0.23695321,13790 -211227,Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c(C)c1,0,0.2975074,9917 -211233,O=C(c1cc(-c2ccccc2)on1)N1CCN(c2ccccc2)CC1,0,0.39213982,5968 -211243,O=C(Nc1ccnn1C1CCN(C2CCCCC2)CC1)c1cccc(F)c1,0,0.17157745,18765 -211249,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2,0,0.12693666,21841 -211250,COc1ccc(OC)c(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1,0,0.34737548,7586 -211272,COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)NCc1ccco1,0,0.22950013,14347 -211281,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccccc1Cl,0,0.08168168,23565 -211289,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccco2)CC1,0,0.20498532,16200 -211307,C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1,0,0.18959029,17372 -211311,Cc1ccc(NC2CCCN(C(=O)C3CCCCC3)C2)cc1C,0,0.19811131,16762 -211320,Cc1ncoc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.43431288,4696 -211333,CN1C(=O)Cc2cc(S(=O)(=O)NCc3c(F)cccc3Cl)ccc21,0,0.2871915,10492 -211337,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(F)cc2)cc1,0,0.13696139,21221 -211349,CC(C)C(OC(=O)c1cccs1)C(=O)NCc1ccc(F)cc1,0,0.16481991,19269 -211361,O=C(Nc1ccc(N2CCOCC2)cc1)c1cnccn1,0,0.27659297,11138 -211364,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1,0,0.35088134,7448 -211369,O=C(NCCNC(=O)c1ccccn1)c1cccc(F)c1,0,0.25277779,12685 -211370,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccn2)cc1,0,0.26797107,11672 -211408,O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1,0,0.14535785,20673 -211446,COc1ccc(CNC(=O)C(C)OC(=O)CN2C(=O)COc3ccccc32)cc1,0,0.13106608,21594 -211461,COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccccn2)cc1OC,0,0.34422413,7715 -211471,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.09423815,23260 -211480,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1,0,0.15140298,20260 -211481,CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.14280182,20858 -211483,Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1,0,0.082496524,23549 -211495,Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.35976014,7100 -211501,COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1,0,0.16165899,19516 -211520,CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.11246843,22559 -211525,Cc1cccc(N(CC(=O)NCC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.21711725,15291 -211535,CCCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.13903879,21092 -211563,COc1cc(/C=N/NC(=O)CC(=O)NC2CCCCC2)ccc1O,0,0.17741135,18303 -211568,Cc1ccccc1C(=O)NC1CCN(CC(=O)N2CCCCC2C)CC1,0,0.15162045,20247 -211571,COc1ccc(C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1,0,0.23558846,13884 -211581,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2cccs2)c1,0,0.21210182,15667 -211587,CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1,0,0.39053124,6026 -211592,O=C(Nc1ccccc1Cl)c1ccc2nccnc2c1,0,0.4224631,5041 -211605,CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,0,0.2518495,12745 -211615,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1C,0,0.089404315,23388 -211620,COc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1,0,0.40589648,5522 -211624,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1,0,0.24820429,12990 -211629,CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C)c(=O)[nH]2)sc2c1CCCC2,0,0.20612629,16120 -211631,COc1ccc(C(=O)NC(=S)NNC(=O)c2cccnc2)cc1,0,0.38148612,6319 -211636,COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0,0.17236313,18689 -211641,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC)cc1,0,0.18045144,18078 -211691,COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NCC1CCCO1)c1ccccc1,0,0.1049524,22881 -211697,CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1,0,0.14766526,20515 -211708,Cc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1,0,0.24437416,13276 -211715,COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC,1,0.86899495,109 -211723,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1,0,0.27530494,11226 -211733,NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)c2cccc(F)c2)c1N,0,0.22905007,14384 -211736,Cn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15404752,20057 -211762,C[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1,0,0.21838959,15203 -211777,COc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1,0,0.2604276,12146 -211815,CN(C)S(=O)(=O)c1ccc(C(=O)OCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.27145955,11455 -211839,COc1ccc(N2CCN(CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)o3)CC2)cc1,0,0.40991083,5409 -211845,CC(C)c1ccc(NC(=O)NC2(C(=O)NCc3cccnc3)CCCCC2)cc1,0,0.18456218,17754 -211861,CCOCCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.124123886,21988 -211896,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CS(=O)(=O)C2,0,0.66362023,1051 -211910,CCOc1ccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OC,0,0.17900321,18181 -211918,Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NC(C)c3ccccc3)cc2s1,0,0.22573972,14655 -211943,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1,0,0.22089563,15028 -211948,CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.24528512,13206 -211949,Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.3520998,7395 -211969,CN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.18181081,17979 -211985,COc1ccc(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.25757748,12328 -211994,Cc1ccccc1-n1nc2c(c1NC(=O)C1CCCC1)CS(=O)(=O)C2,0,0.2354714,13893 -211995,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CS(=O)(=O)C3)cc1,0,0.38834637,6093 -212039,CCc1nc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2nc1CC,0,0.48401052,3494 -212042,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3OC)C2)CC1,0,0.17157356,18766 -212055,O=C(NC(C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.8076878,265 -212058,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O,0,0.23227675,14163 -212073,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CC2)s1,0,0.17347059,18613 -212085,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccccc1,0,0.23748757,13745 -212099,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CCCC3)cc2CC1C,0,0.13400573,21417 -212111,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccc2F)CC1,0,0.19306546,17117 -212113,CCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1,0,0.0909432,23348 -212118,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)NCC1CCCO1,0,0.1977412,16781 -212119,Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c2)on1,0,0.23886369,13647 -212122,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)Cc1ccco1,0,0.50818676,3006 -212126,COc1ccccc1C(=O)Nc1c(C(=O)N(CCN(C)C)Cc2ccco2)oc2ccccc12,0,0.4468362,4354 -212132,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12,0,0.24517716,13222 -212144,CCCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1,0,0.12688299,21847 -212157,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3F)cc2)co1,0,0.46100757,4000 -212162,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.2392833,13607 -212163,CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)cc1c32,0,0.233275,14082 -212168,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)o1,0,0.33025494,8296 -212171,CSc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1,0,0.07914908,23618 -212172,Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)c1,0,0.10490519,22882 -212181,O=C(O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1,0,0.1049809,22877 -212194,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(Cl)c1,0,0.23297781,14103 -212206,Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)s1,0,0.12336412,22029 -212212,CCc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1,0,0.32361227,8592 -212229,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1,0,0.3924331,5954 -212237,CC1CC(C)CN(C(=O)CSc2nnc(-c3ccco3)o2)C1,0,0.08048509,23593 -212239,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21,0,0.15319617,20123 -212241,CCC1CCCCN1C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O,0,0.22451606,14738 -212272,Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c1C,0,0.3237244,8587 -212284,COc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)c1,0,0.15166041,20242 -212334,CCc1nc2ccc(C(=O)N3CCN(c4cccc(OC)c4)CC3)cc2nc1CC,0,0.72191226,634 -212344,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)c1,0,0.15046884,20319 -212365,CC1CCCC(C)N1CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4701911,3776 -212389,COc1cc(C(=O)NCC(=O)N/N=C/c2cccnc2)cc(OC)c1OC,0,0.26680788,11749 -212400,COc1cccc(CNC(=O)c2cccc(NC(=O)C3=C(C)OCCS3)c2)c1,0,0.27147272,11452 -212404,CCC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.09495595,23244 -212405,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)cc1,0,0.2674367,11706 -212424,O=C(NC1CC1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1,0,0.20442222,16239 -212434,Cc1ccc(OCC(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1,0,0.2384487,13682 -212445,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(C)cc2)c(C)n(C)c1C,0,0.2900462,10319 -212448,Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccccc3)n2)cc1,0,0.2701033,11540 -212464,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.21844077,15196 -212472,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2n1,0,0.2916643,10232 -212500,CCOC(=O)C1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,0,0.13818789,21152 -212523,CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.18428676,17778 -212551,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3cccc(C)c3)cc2CC1C,0,0.28771195,10460 -212558,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.051187623,23939 -212588,COc1ccc(-c2noc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)n2)cc1,0,0.14873315,20429 -212604,COc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)no1,0,0.4335355,4718 -212614,O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2,0,0.111701615,22591 -212622,O=C(NCCc1ccc(Cl)cc1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4741116,3684 -212623,Cc1cc(C)c(NC(=O)CSc2nc3ccncc3[nH]2)c(C)c1,0,0.24527307,13208 -212657,CCOc1ccccc1NC(=O)CCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C,0,0.23119666,14238 -212677,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.18787277,17506 -212679,Cc1cc(C)c(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)c(C)c1,0,0.28204837,10830 -212681,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c(Cl)c1,0,0.37288457,6611 -212694,Cc1ccc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1,0,0.67541885,950 -212704,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c(C)n(C)c1C,0,0.24320708,13354 -212717,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1C,0,0.1584454,19758 -212726,COc1ccc(CC(=O)Nc2c(C(=O)N3CCN(c4ccccc4)CC3)oc3ccccc23)cc1OC,0,0.39003563,6042 -212744,O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1cccs1,0,0.28514558,10625 -212745,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(O)CC2)s1,0,0.32663074,8452 -212746,CCOc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.47857958,3605 -212750,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1,0,0.423765,4990 -212768,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC(C)c3ccccc3)cc2NC1=O,0,0.26815656,11657 -212771,O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1ccccc1Cl,0,0.09262875,23301 -212802,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCCC4)sc3nc12,0,0.7433278,520 -212805,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccc(F)cc2F)CC1,0,0.11224755,22573 -212812,CCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.18757488,17529 -212815,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)C1,0,0.10483817,22886 -212832,Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(C)c1,0,0.20621961,16114 -212836,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)o2)cc1,0,0.1441651,20761 -212838,CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)CC1,1,0.15863168,19749 -212847,Cc1[nH]c2ccc(C(=O)N3CCCC3)cc2c1C,0,0.45194435,4204 -212858,CCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2)c1cccs1,0,0.25703517,12374 -212872,Cc1nn(C(C)C(=O)NC(C)CCc2ccccc2)c(=O)c2cc3occc3n12,0,0.18600152,17635 -212894,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCCN1CCOCC1,0,0.24442938,13272 -212902,O=C(CCn1c(=O)c2cccn2c2ccc(F)cc21)NCc1cccc(F)c1,0,0.29836333,9867 -212908,COC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.1361773,21278 -212916,O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1cc(F)ccc1F,0,0.16473198,19281 -212917,COc1cc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc(OC)c1,0,0.24651206,13107 -212928,CC1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.14853312,20447 -212950,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCCCC3)=C2)cc1,0,0.15052867,20318 -212960,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCc1ccccc1,0,0.10123266,23032 -212967,CCC(C(=O)NCc1cccc(C)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.3184826,8841 -212974,COc1cccc(N2CCN(C(=O)c3cccc(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)c1,0,0.26098496,12118 -213010,CCc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1,0,0.33216545,8232 -213023,Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)c1,0,0.20873669,15922 -213036,COc1ccc(-c2noc(N3CCC(C(=O)N(C)c4ccccc4C)CC3)n2)cc1,0,0.18930309,17402 -213058,COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(C)c5)CC4)nnc(C)c3c2C)cc1,0,0.20082611,16544 -213062,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccnc1)CC(C)O2,0,0.11478702,22463 -213093,COc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.2744249,11276 -213104,Cc1ccccc1NC(=O)Cn1nc(C)n2cccc2c1=O,0,0.19217196,17191 -213108,COc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1,0,0.30612096,9448 -213112,Cc1ccc2c(c1)N(CC(=O)NC1CCCCCC1)C(=O)c1cccnc1O2,0,0.26520893,11855 -213118,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2671846,11722 -213139,O=S(=O)(O)c1ccc(N=NNc2ccc(Br)cc2)cc1,0,0.3723959,6629 -213158,CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.1648152,19271 -213161,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCc1ccco1,0,0.47021815,3774 -213166,O=C(Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O)NCCc1ccccc1,0,0.13914369,21086 -213177,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1,0,0.23897621,13636 -213181,Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1,0,0.23707369,13778 -213182,COc1ccc(OC)c(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)c1,0,0.4372398,4608 -213190,Cc1ccccc1NC(=O)C1CCN(C(=O)N2CCOc3ccccc32)CC1,0,0.17047359,18838 -213208,CCCc1cc(C(=O)Nc2cc(Cl)ccc2O)no1,0,0.19920012,16687 -213219,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCN(c3cccc(C)c3C)CC1)CCO2,0,0.2310525,14248 -213229,COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21643986,15334 -213236,Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C)nc2n1,0,0.21788682,15236 -213239,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(F)c1,0,0.33002564,8306 -213241,CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.19731905,16812 -213253,O=C(Nc1cccnc1Cl)c1cc2c(s1)-c1ccccc1OC2,0,0.70708007,720 -213258,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NC1CCCCC1,0,0.14167468,20923 -213259,CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.16999967,18872 -213264,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.23703776,13782 -213265,Cc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.44549054,4389 -213269,CCCCCc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1,0,0.25355,12637 -213272,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cc(C)ccn1,0,0.41242373,5329 -213286,COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1OC,0,0.3705008,6693 -213288,COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1,0,0.22338569,14836 -213292,CC(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.16822752,19012 -213310,Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2)c1C(=O)N1CCCC1,0,0.22623238,14626 -213315,CC1CCCC(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1C,0,0.35681102,7209 -213316,Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21,0,0.43123525,4792 -213320,Cc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.20409106,16267 -213325,NS(=O)(=O)c1ccc(CCNC(=O)CCCn2ncn3c(cc4occc43)c2=O)cc1,0,0.13893422,21097 -213328,CCOC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1,0,0.1692076,18940 -213330,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCC3CCCO3)nnc12,0,0.13873522,21116 -213345,COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC,0,0.18030387,18088 -213348,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1N(C)C,0,0.22704878,14564 -213355,CC1CCC(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1,0,0.37312344,6599 -213359,CCOC(=O)C1CCN(C(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1,0,0.13053817,21634 -213361,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1,0,0.11721489,22343 -213365,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1OCC,0,0.13323918,21460 -213370,COc1ccc(Br)cc1CNC(=O)C1CCCN(S(=O)(=O)N2CC(C)CC(C)C2)C1,0,0.12772244,21797 -213383,Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1,0,0.6821603,899 -213409,CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3OC)cc21,0,0.43765506,4598 -213410,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.18198957,17956 -213413,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1OCC,0,0.103254184,22945 -213420,CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3C)CC1,0,0.48698768,3419 -213423,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(C)cn5)n4n3)CC2)c1,0,0.23847136,13680 -213428,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.20350789,16314 -213429,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.23533072,13906 -213430,O=C(NC1CCS(=O)(=O)C1)c1ccc(Br)o1,0,0.1378936,21170 -213451,COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2c(C)noc2C)cc1,0,0.32870847,8352 -213454,CC1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.17877382,18200 -213458,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1,0,0.39604732,5830 -213460,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.29375947,10119 -213476,Cc1cccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1,0,0.2887562,10403 -213482,Cc1c(C(=O)N(Cc2ccccc2)C(C)C)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.21094085,15757 -213497,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1,0,0.39771146,5783 -213517,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCCc1ccccc1)OCC(=O)N2,0,0.07079049,23770 -213535,CCN1CCN(CCCNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)CC1,0,0.15103814,20286 -213548,CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)CC1,0,0.17565951,18465 -213555,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCC(C)CC3)o2)cc1,0,0.3240685,8565 -213561,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1,0,0.13680084,21232 -213567,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.07987329,23600 -213570,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccco1,0,0.12903748,21732 -213591,COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1,0,0.35963616,7105 -213628,Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCCC4)cc32)cc1,0,0.28212416,10821 -213634,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)c1,0,0.065639466,23840 -213650,Cc1ccc(C)c(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c1,0,0.30415663,9545 -213657,CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)cc2)s1,0,0.27921584,10998 -213681,CCc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.17006709,18867 -213705,CCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1,0,0.14139587,20941 -213706,CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1,0,0.37022114,6706 -213714,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1,0,0.306369,9434 -213740,CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(C)ccc21,0,0.33494508,8105 -213754,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1,0,0.48886144,3386 -213757,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.64379495,1210 -213783,Cc1ccc2c(cnn2C(=O)CCCC(=O)NCc2ccc(F)cc2)c1,0,0.24193108,13440 -213791,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.14792678,20488 -213798,CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.3557782,7255 -213799,CC1CCCCN1CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.105753906,22846 -213808,CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.15579133,19940 -213814,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccn1,0,0.16111071,19557 -213816,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)o1,0,0.18611866,17630 -213821,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCC3)c3ccccc3c2=O)cc1Cl,0,0.14542747,20668 -213830,Cc1cc(Cl)c2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1,0,0.38317493,6254 -213837,COCCCC1CCN(C(=O)C2CCC(=O)N(CCc3ccccc3)C2)CC1,0,0.12779596,21794 -213840,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1,0,0.21842586,15199 -213852,COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1,0,0.37816823,6425 -213862,COc1ccccc1CN1CC(C(=O)NCc2nc3ccccc3n2C)CCC1=O,0,0.31749156,8893 -213888,CCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)cc1,0,0.7389742,544 -213906,CSc1ncccc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,0,0.42111298,5090 -213911,COc1ccc(CNC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1,0,0.26083004,12129 -213926,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.3284022,8378 -213952,CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08848236,23407 -213970,COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)c1,0,0.15189376,20221 -214018,CCOc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.48694396,3425 -214021,COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1,0,0.2640732,11926 -214035,O=C(NCc1cccc(F)c1F)C1CCC(=O)N(C2CC2)C1,0,0.05368828,23927 -214039,O=C(c1ccc(Cn2cnnn2)cc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.19371119,17058 -214051,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.23193464,14184 -214052,COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl,0,0.16256309,19448 -214062,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(Br)o1,0,0.24779734,13021 -214078,O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC1CC1,0,0.15041947,20322 -214080,C#Cc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1,0,0.31310776,9107 -214081,Cc1cc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)nn1C,0,0.38265622,6277 -214098,COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cnccn2)no1,0,0.20710579,16041 -214107,Cc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1C,0,0.18423964,17784 -214120,COc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1C(=O)N1CCCCC1,0,0.22165301,14974 -214124,CCc1ccc(C(C)NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.27413076,11290 -214125,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1,0,0.20126593,16508 -214139,COc1ccc(OC)c(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1,0,0.2248308,14710 -214143,Cc1cc(C)cc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1,0,0.235966,13861 -214159,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2,0,0.2642324,11912 -214177,N=C1/C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N=C2SC(N3CCOCC3)=NN12,0,0.34572163,7647 -214181,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CN2CCOC2=O)C1,0,0.11924449,22239 -214249,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)o1,1,0.7455696,510 -214285,COc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1,0,0.21964017,15112 -214296,Cc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1,0,0.24880253,12943 -214299,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccccc1,0,0.07956122,23608 -214314,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18943767,17385 -214316,Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccncc1,0,0.2629581,12002 -214324,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2csnn2)c1,0,0.33365008,8160 -214326,CC(c1nccs1)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.21752194,15263 -214343,COCc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)s1,0,0.17022823,18852 -214346,CCn1nc(C)c(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)c1C,0,0.22159547,14982 -214359,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1,0,0.22940217,14354 -214360,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)c1,0,0.14348087,20810 -214361,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,0,0.20400244,16277 -214363,CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.21431115,15491 -214366,COc1ccc(CCNC(=O)c2cc(COc3c(C)cccc3C)on2)c(OC)c1,0,0.37323734,6591 -214369,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.15874243,19743 -214383,Cc1nc2cc(OCc3cc(C(=O)NC(C)c4cn(C)nc4C)no3)ccc2s1,0,0.2022342,16435 -214388,COC(=O)c1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1,0,0.09421128,23262 -214390,CN(C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)C1CC(C)(C)NC(C)(C)C1,0,0.1894142,17389 -214392,CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)cc1,0,0.092447855,23307 -214417,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cccc(N2CCCC2=O)c1,0,0.3514415,7430 -214424,COc1ccccc1CN1CC(C(=O)NCc2c(F)ccc(C)c2F)CCC1=O,0,0.25735265,12357 -214460,CN(Cc1nccn1C)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.09698329,23178 -214472,CC(C)c1nc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cs1,0,0.2131089,15596 -214501,O=C(c1ccsc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.14878672,20428 -214520,O=C(c1cccc(Cl)c1)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,0,0.2775312,11083 -214525,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)c(F)c2)CC1,0,0.22625464,14621 -214533,CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)no2)cc1,0,0.29869148,9855 -214547,COc1cccc(-c2ccc(NC(=O)C3CCCN(CCCn4nc(C)cc4C)C3)cc2)c1,1,0.3629753,6990 -214551,O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.17168699,18761 -214562,CCOC(=O)C1CCN(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC1,0,0.12537129,21930 -214572,CCCc1ccc2oc(C(=O)N(C)Cc3cnccn3)c(C)c2c1,0,0.32307625,8612 -214582,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,0,0.11985075,22221 -214586,CN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1,0,0.60267645,1629 -214597,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.11647596,22379 -214606,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.3484545,7550 -214609,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCCCC1,0,0.35100496,7444 -214631,CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(OC)cc2Cl)on1,0,0.41774505,5179 -214635,CC(C)N=C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.40044332,5687 -214640,CCOc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.6503059,1164 -214647,CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.14146082,20936 -214685,Cc1cccc(CC(C)NC(=O)c2cc(COc3ccc(F)cc3F)on2)n1,0,0.28816515,10436 -214694,COc1ccc(Cl)cc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.133452,21444 -214712,CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.22340125,14834 -214722,COc1ccc(OCc2cc(C(=O)N3CCC(OC)CC3)no2)c2ccccc12,0,0.27303478,11356 -214728,CC(=O)NCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.116907336,22360 -214732,O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2F)cc1,0,0.24732925,13048 -214737,COc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)o2)cc1,0,0.13887244,21105 -214738,O=S(=O)(Cc1nnnn1-c1ccccc1)c1ccc(Cl)cc1,0,0.46228036,3962 -214743,O=C(C1CCOCC1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.2247572,14714 -214775,Cc1ccc2nc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)cn2c1,0,0.16182055,19508 -214781,Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)s1,0,0.096358486,23205 -214795,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O,0,0.26334614,11973 -214796,C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1,0,0.19836184,16744 -214805,CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1,0,0.22334634,14845 -214808,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1,0,0.20341605,16320 -214812,O=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1,0,0.18077275,18055 -214826,CCC1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1,0,0.22524688,14684 -214845,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2cccs2)c1,0,0.22701351,14569 -214867,COc1ccc(C2=NOC(Cn3nc(C(=O)O)cc3-c3ccccc3)C2)cc1,0,0.2760856,11173 -214875,COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C(=O)O)c1OC,0,0.23451927,13974 -214904,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccco1,0,0.25945988,12206 -214923,Cc1ccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1,0,0.6575829,1094 -214933,CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1,0,0.19434893,17014 -214935,O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccco1,0,0.46789163,3834 -214947,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1Cl,0,0.24384768,13309 -214951,O=C(NCC1CCCO1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,0,0.37373722,6571 -214958,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.14225763,20885 -214959,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.17601623,18432 -214963,CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.18501419,17707 -214980,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1,0,0.28535122,10613 -214982,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.19871774,16721 -215001,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1,0,0.15781453,19802 -215006,O=C1C(=O)N(Cc2cccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.105182394,22870 -215016,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.13609865,21286 -215056,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NC(C)CCc1ccccc1,0,0.24588326,13156 -215057,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1cccc(Cl)c1,0,0.27100712,11487 -215061,O=C1C(=O)N(CCN2CCOCC2)C(c2cccc(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.14443855,20732 -215073,CCC1Oc2ccccc2N(CC(=O)NCCN2CCCC2)C1=O,0,0.13645972,21256 -215085,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1C,0,0.2668206,11748 -215105,COC(=O)Cc1c(C)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2oc1=O,0,0.14787206,20496 -215108,CC(CCc1ccccc1)NC(=O)CNC(=O)N1CC(=O)Nc2ccccc21,0,0.14827657,20464 -215112,CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.3630505,6989 -215115,CCn1cc(C(=O)N[C@H](C(=O)NCCCN2CCOCC2)C(C)C)c(=O)c2cc3c(cc21)OCO3,0,0.14940773,20377 -215134,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NCCCn1ccnc1,0,0.35807887,7161 -215137,CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.46958792,3790 -215177,Cc1nc2nc(CCNS(=O)(=O)c3ccc(Cl)cc3)cn2nc1C,0,0.3793149,6386 -215205,C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1,0,0.11458849,22473 -215216,COC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.13685054,21230 -215230,Cc1nn(C)cc1S(=O)(=O)N1CCCCC1C,0,0.20244917,16415 -215234,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)cc1Cl,0,0.2569248,12387 -215280,COc1cccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc4c(c32)COC(C)(C)C4)c1,0,0.19898494,16700 -215290,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)o1,1,0.36048526,7074 -215308,O=C(CN1CCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2,0,0.266082,11789 -215309,O=C(O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.15077981,20302 -215322,Cc1nnc(SCC(=O)NC2CCCCCC2)n1C,0,0.15964721,19675 -215339,CSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.14555715,20655 -215353,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(Br)ccc1Cl,0,0.3755516,6515 -215400,CC(=O)Nc1cccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.15924244,19708 -215422,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.21018563,15815 -215427,Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C,0,0.30302766,9608 -215447,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1OC,0,0.2439194,13306 -215450,COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccccc1Cl,0,0.54935414,2322 -215457,O=C(COc1ccc(Br)cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1,0,0.15359956,20090 -215459,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1,0,0.1509003,20293 -215469,O=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1,0,0.37534675,6522 -215473,CCCCS(=O)(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.1546607,20017 -215487,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)o1,0,0.34196073,7827 -215499,CCSc1nnc(NC(=O)c2c(C)noc2C)s1,0,0.2044311,16237 -215504,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1,0,0.28191227,10838 -215513,Cc1noc(C)c1C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.44022158,4528 -215517,O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.20582362,16140 -215533,CCC(C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccccc1,0,0.18503296,17706 -215555,CC(Oc1ccc(F)cc1F)C(=O)NNC(=S)NCC1CCCO1,0,0.0996547,23093 -215561,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1,0,0.22083415,15032 -215562,COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)c1sccc1C,0,0.43313122,4730 -215585,COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.24224626,13413 -215587,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC1CCCCCC1,0,0.1855053,17677 -215616,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)c1,0,0.21647683,15331 -215636,COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccccc3)CC2)cc1,0,0.4044261,5564 -215646,CCc1cc(-c2nnc(SCC(=O)NC3CC3)n2C)cs1,0,0.16183661,19506 -215647,Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1,0,0.20515257,16182 -215650,CCn1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)cn1,0,0.31627175,8959 -215667,CN1CCCN(C(=O)COc2ccc(F)cc2F)CC1,0,0.152231,20203 -215672,CCOC(=O)c1sc(NC(=O)CSc2ncccn2)nc1C,0,0.20394453,16280 -215674,O=S(=O)(NC1CCCC1)c1cc(F)ccc1F,0,0.12044911,22196 -215715,CCN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.13757917,21190 -215748,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)nc2c1CCC2,0,0.22187908,14954 -215756,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.24931853,12907 -215758,COc1ccc(N2CCOCC2)c(NC(=O)COc2cccc(C)c2)c1,0,0.3135822,9093 -215775,CCn1c(SCC(=O)NCc2ccco2)nnc1C1CCCC1,0,0.12334148,22030 -215786,COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.16192162,19498 -215787,Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1,0,0.17062588,18826 -215801,CCOc1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14020689,21016 -215807,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,0,0.1543794,20036 -215841,O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1,0,0.1863737,17606 -215851,CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.19432233,17017 -215857,CC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.16122985,19547 -215866,CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.18118066,18026 -215868,O=C(NCc1ccccc1C(F)(F)F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.08977397,23372 -215874,Cc1occc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1,0,0.22257113,14899 -215884,CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCN2CCOCC2)C1,0,0.093255274,23291 -215897,O=C(CCc1ccccn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.15195784,20214 -215899,COc1ccc(OCc2cc(C(=O)NC(C)Cc3cccnc3)no2)c(Cl)c1,1,0.32566762,8503 -215905,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(c3cccs3)N3CCOCC3)cc2)cc1,0,0.29508522,10044 -215919,CCc1noc(C)c1C(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1563726,19894 -215923,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cccnc2Cl)c1,0,0.27491257,11251 -215931,COc1ccc2oc(C(=O)OCC(=O)NC(=O)c3ccccc3)c(C)c2c1,0,0.3365765,8040 -215943,Cn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1,0,0.1570634,19851 -215946,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCC1,0,0.18500122,17708 -215959,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1,0,0.26677638,11750 -215966,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1,0,0.3607,7066 -215970,O=C(c1ccoc1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.26748696,11703 -215988,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1,0,0.14764826,20518 -215995,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC(C)CC1,0,0.1237372,22005 -215999,O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1,0,0.24851589,12970 -216005,CCc1noc(C)c1C(=O)OCC(=O)NC(=O)c1ccccc1,0,0.1851319,17699 -216022,CSCCC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1,0,0.1785594,18214 -216029,Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCC2)c1,0,0.14330223,20820 -216037,Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCCCCC1,0,0.2195978,15114 -216047,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1,0,0.15457346,20024 -216051,COc1ccc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,0,0.07530412,23700 -216070,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cccc(-n2cnnn2)c1,0,0.13556638,21321 -216074,CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)C1CCS(=O)(=O)C1,0,0.20291263,16370 -216101,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1nn(C)cc1[N+](=O)[O-],0,0.8338878,190 -216113,O=C(N/N=C/c1cc(Br)c(Br)o1)c1cc2ccccc2o1,0,0.65091115,1156 -216114,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccncc2)c(OC)c1,0,0.21882127,15169 -216119,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/C)c2ccco2)cc1,0,0.09545008,23230 -216124,COc1ccc(/C(C)=N/NC(=O)CNC(=O)COc2ccccc2)c(OC)c1,0,0.2642858,11907 -216128,COc1ccc(/C(C)=N\NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.29391867,10111 -216142,CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1,0,0.6672995,1021 -216154,COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1,0,0.4613737,3988 -216164,Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21,0,0.09275664,23298 -216199,CCCCC1CCC(C(=O)N(CCCC)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1,0,0.09121281,23338 -216283,CCOC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.15634184,19898 -216286,O=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.13784757,21174 -216291,COC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.19641782,16864 -216305,CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3C)cc2)nnn1-c1nonc1N,0,0.56329626,2105 -216308,CCN(CC)Cc1c(C(=O)N/N=C/c2cccc(OCc3cccc(Cl)c3)c2)nnn1-c1nonc1N,0,0.48709548,3414 -216311,CCCOc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1,0,0.29436374,10083 -216313,COc1cc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.30442023,9535 -216325,CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC,0,0.19044434,17323 -216338,Cc1cc(C)c(NC(=O)COC(=O)C2CCC2)c(Cl)c1,0,0.22576083,14653 -216342,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1,0,0.22940074,14355 -216370,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.18389879,17813 -216379,CN(Cc1ccon1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.24614489,13137 -216382,O=C1CCC(C(=O)N2CCCC2)CN1CCc1cccc(F)c1,0,0.12049904,22194 -216385,COc1ccc(C(=O)NC(C)c2nccs2)cc1OC1CCN(C(C)C)CC1,0,0.23568252,13877 -216387,COc1ccc(C(=O)C2CCCN(C(=O)c3cccc(Cl)c3F)C2)cc1OC,0,0.21050873,15786 -216390,CCn1cc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c(C)n1,0,0.2912574,10245 -216405,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.082342446,23550 -216423,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C,0,0.2540694,12597 -216453,CCOc1cccc(CN2CCCC(C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)c1O,0,0.49854085,3187 -216464,COc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)cc1F,0,0.26323703,11982 -216466,CSc1ccccc1OCc1cc(C(=O)NCCC2CCCCO2)no1,0,0.22472335,14718 -216472,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1N1CCCC1,0,0.15624624,19902 -216485,CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCC2)C1=O,0,0.17772926,18277 -216489,O=C(Nc1ccnn1C1CCN(Cc2ccccn2)CC1)c1cccc(F)c1,0,0.15932825,19701 -216491,CSc1ccccc1OCc1cc(C(=O)NC2CCc3ccccc32)no1,0,0.38346416,6245 -216495,COC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)nc1,0,0.16992061,18878 -216498,CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.12536825,21931 -216503,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnccn1,0,0.30863878,9322 -216504,COc1ccccc1N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,0,0.40356418,5586 -216506,O=C(COC(=O)c1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.08102494,23582 -216517,CN(Cc1nccs1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.09684597,23184 -216560,COc1ccccc1OCC(=O)N1CCCC(Nc2cccc(F)c2)C1,0,0.11304261,22537 -216567,O=C(c1n[nH]c2c1CCC2)N1CCCC(Nc2cccc(F)c2)C1,0,0.21891488,15159 -216572,Cc1ccccc1OC1CCN(C(=O)c2cc(COc3ccccc3)on2)CC1,0,0.23383854,14031 -216592,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.14445964,20730 -216599,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(F)cc1,0,0.40049732,5685 -216635,O=C(Cc1cccc2ccccc12)NCC(=O)Nc1ccccc1F,0,0.22066325,15045 -216644,CN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.06335965,23861 -216660,COc1ccc(CCN2CC(C(=O)NCC3(O)CCCCC3)CCC2=O)cc1,0,0.08835973,23413 -216664,Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)c1C,0,0.40280557,5610 -216697,COc1ccc(Cc2nc3ccc(C(=O)N(C)CCn4ccnc4)cc3o2)cc1OC,0,0.2360901,13853 -216698,O=C(NC1CCOC1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.2500807,12855 -216699,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCCO2)c1C,0,0.14162657,20927 -216729,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC,0,0.1783923,18227 -216733,Cc1cc(OCc2cc(C(=O)N(C)Cc3nonc3C)no2)cc(C)c1Cl,0,0.39855254,5752 -216751,C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O,0,0.32796147,8400 -216763,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1,0,0.24662645,13096 -216765,COc1ccc(Cc2nc3ccc(C(=O)NCCn4ccnc4C)cc3o2)cc1OC,0,0.49731842,3212 -216773,Cc1cnc(CNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)[nH]1,0,0.20508544,16190 -216785,CCc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc1C,0,0.3286645,8357 -216798,COCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1,0,0.13274126,21492 -216805,Cc1cccnc1CCNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.19366987,17059 -216813,Cn1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)c2ccccc21,0,0.190178,17340 -216816,Cc1ccc(F)c(CNC(=O)C2CCC(=O)N(CCN3CCOCC3)C2)c1F,0,0.0994945,23099 -216817,CSc1ccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)cc1,0,0.18879257,17435 -216823,COc1ccc(CCN2CC(C(=O)NCCN3CCCC3=O)CCC2=O)cc1,0,0.1266642,21853 -216838,Cc1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1,0,0.1451723,20684 -216850,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)CC1,0,0.08347245,23528 -216874,CSc1ccccc1OCc1cc(C(=O)N2CCCC(C)C2)no1,0,0.12912999,21725 -216884,CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C1,0,0.22081552,15034 -216896,COc1cccc(CN2CC(C(=O)N(C)Cc3ccnc4ccccc34)CCC2=O)c1,0,0.22343269,14831 -216927,COCc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)o1,0,0.1291716,21724 -216933,CCn1nc(C)cc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,0,0.3508785,7449 -216978,COCCN(C(=O)COC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10039299,23070 -216982,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.16389449,19341 -216987,Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.17137894,18776 -216993,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20933884,15881 -216996,CCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1,0,0.12632427,21875 -217014,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)c1ccccc1,0,0.1367162,21241 -217022,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2cncn2)cc1,0,0.22001156,15090 -217062,COCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13299048,21478 -217069,COC(C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1)c1ccccc1,0,0.17637153,18398 -217072,CCCCc1nc2cc(C(=O)N3CCCCC3COC)ccc2o1,0,0.27805138,11050 -217079,Cc1sc2nc(CSC(C)C(=O)N3CCOCC3)[nH]c(=O)c2c1C,0,0.11908122,22245 -217087,Cc1cccnc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.25595018,12454 -217093,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C#N)cc1,0,0.16809975,19025 -217098,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccco2)cc1,0,0.32985187,8317 -217107,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(O)c1,0,0.17805536,18259 -217108,O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18017341,18096 -217111,CCn1ncc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)c1C,0,0.096657366,23190 -217118,O=C(CCC1CCN(C(=O)c2ccccc2Cl)CC1)NCc1ccc(F)cc1,0,0.1971821,16820 -217121,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc(CC(C)C)nn3C)C2)CC1,0,0.17811993,18254 -217154,Cc1cc(C)c(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)o1,0,0.30127046,9714 -217166,COc1cc(F)ccc1CN1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1,0,0.47928593,3589 -217173,CSc1ccccc1OCc1cc(C(=O)N2CCN(C)C(c3ccccc3)C2)no1,0,0.20138456,16502 -217215,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CCOC1,0,0.1719616,18728 -217227,CCc1nccn1CCC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.19824608,16752 -217231,COc1cccc(OCc2cc(C(=O)NCC3CCCCC3)no2)c1,0,0.21564066,15396 -217234,COCCC1CCCCN1C(=O)c1cc(COc2cccc(C(C)=O)c2)on1,0,0.20640218,16100 -217246,Cc1ccc2c(C)c(C(=O)N3CCN(Cc4ccccn4)CC3)oc2c1C,0,0.30502242,9506 -217247,Cc1ccc(OCc2cc(C(=O)N3CCC(C(O)C(C)C)CC3)no2)cc1C,0,0.18146284,18000 -217280,COc1cccc(C(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)c1,0,0.34539407,7666 -217281,O=C(NCC1COCCO1)c1cc(COc2ccc(F)cc2F)on1,0,0.18015139,18099 -217318,Cc1cc(OCc2cc(C(=O)N3CCN(C)C(=O)[C@@H]3C)no2)cc(C)c1Cl,0,0.22181709,14964 -217354,COc1cccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c1,1,0.13860072,21123 -217404,COCC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1,0,0.11241289,22564 -217409,Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,0,0.2024035,16419 -217415,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1,0,0.18426628,17780 -217421,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1nonc1C,0,0.16544338,19224 -217424,O=C(CSc1ccccc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13320686,21463 -217436,Cc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.07765004,23648 -217459,Cc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cccn12,0,0.1863837,17605 -217472,CCCOC1CCCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)C1,0,0.16399476,19332 -217480,Cc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1,0,0.25008887,12853 -217485,COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1O,0,0.6910812,828 -217492,Cn1cc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)cn1,0,0.28023958,10942 -217514,CCOc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1,0,0.24228644,13411 -217515,CCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C,0,0.20642528,16098 -217520,COc1ccccc1CNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.102324486,22978 -217531,CC(NC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)C1CC1,0,0.23297107,14105 -217552,O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCCC1,0,0.55789006,2196 -217560,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ccccc2)CC1,0,0.22156246,14983 -217567,Cc1occc1C(=O)Nc1cccc(Cl)c1Cl,0,0.42248407,5039 -217575,Cc1cccc(C(=O)NCC2CCN(C(=O)c3cccc(C)c3)CC2)c1,0,0.24051483,13524 -217581,CC(C)c1ccc(NC2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1,0,0.2392193,13615 -217590,COCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1,0,0.10952381,22678 -217601,COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2,0,0.3190833,8815 -217602,O=S(=O)(c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.16144429,19532 -217606,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1,0,0.24776423,13024 -217630,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCC2=O)C1,0,0.21153781,15708 -217633,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2cncn2)cc1,0,0.23494358,13937 -217636,O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.3408101,7879 -217643,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C1CC1,0,0.3259847,8487 -217651,O=C(NC1CCCCC1)C(=O)c1c[nH]c2ccccc12,0,0.20256205,16406 -217664,O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccc(Cl)cc1,0,0.30217323,9663 -217666,O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccco2)cc1,0,0.09085986,23351 -217670,COc1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)ccc1O,0,0.32925564,8339 -217672,COc1ccccc1CCCNC(=O)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.112539746,22551 -217675,CCn1nc(C)c(CNC(=O)c2cc(COc3ccccc3SC)on2)c1C,0,0.27805865,11047 -217680,CCc1ccc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)o1,0,0.21118361,15736 -217696,CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1)S(C)(=O)=O,0,0.15363447,20085 -217698,CN(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1,0,0.40175417,5648 -217702,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(=O)ccc2c1,0,0.36941227,6730 -217703,O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1,0,0.12817979,21782 -217712,COc1ccc(OC)c(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.23367554,14045 -217724,CCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.3883971,6090 -217728,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.31524497,9005 -217746,COc1cccc(C(=O)Nc2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)c1,0,0.18304463,17877 -217762,CCC(Oc1ccccc1)C(=O)NC1CCCCCC1,0,0.23381594,14034 -217766,Cc1ccc(C(=O)NCCNC(=O)c2ccc(C)o2)o1,0,0.21564695,15394 -217767,C[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.12059071,22192 -217775,COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc(OC)c1OC,0,0.5804759,1869 -217780,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)c1C,0,0.30054623,9752 -217786,COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)cc1,0,0.39387113,5906 -217801,CSc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1,0,0.07207235,23750 -217802,COc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1OC,0,0.3203434,8757 -217810,CN(C)S(=O)(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.120416924,22197 -217848,CC(=O)c1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.21378581,15544 -217853,Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.22823484,14462 -217856,O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CC2)cc1,0,0.10849071,22730 -217859,COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.36280528,6996 -217861,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)no1,0,0.30779353,9363 -217870,O=C(Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1)c1ccccc1,0,0.21807969,15223 -217879,COc1cccc(OCc2cc(C(=O)N(Cc3ccccc3)CC3CC3)no2)c1,0,0.3087908,9319 -217904,CCOC(=O)C1(CCOC)CCN(C(=O)c2ccc(CSC)o2)CC1,0,0.21952562,15119 -217907,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2c(C)noc2C)cc1,0,0.43936712,4551 -217915,Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)nc(C)n1,0,0.5521305,2282 -217930,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.21820839,15212 -217948,COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)c(C)c1C,0,0.21351996,15569 -217975,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCCO2)C1,0,0.1890873,17417 -218005,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O,0,0.08929475,23390 -218010,CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1,0,0.24970554,12881 -218011,Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)cc1,0,0.28835014,10427 -218014,CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,1,0.94409096,25 -218028,CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1,0,0.19728367,16815 -218042,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Cl,0,0.2589638,12245 -218049,COc1ccccc1-c1noc(CCC(=O)NC2CCCCC2)n1,0,0.22379485,14800 -218058,Cc1ccccc1OCC(=O)NC(=S)Nc1cccc2cc(O)ccc12,0,0.5362378,2542 -218067,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCOCC1,0,0.44756988,4335 -218071,CN(CCC1CCOCC1)C(=O)C1CCC(=O)N(CCc2ccccc2)C1,0,0.07582581,23690 -218072,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccccc2[N+](=O)[O-])C3=O)cc1,0,0.3061022,9450 -218073,Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N,0,0.3942331,5900 -218076,O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccn1,0,0.4232851,5008 -218102,Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1,0,0.23583686,13865 -218123,CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.11360252,22514 -218150,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCCCC1,0,0.21498545,15439 -218157,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3Cl)c2)CC1,0,0.19602822,16891 -218164,CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.16786084,19042 -218176,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc2Cl)s1,0,0.55687517,2220 -218179,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)c1,0,0.23782378,13728 -218203,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C,0,0.23836733,13693 -218218,Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCCCCCC2)c(C)c1,0,0.1029704,22952 -218225,CCOc1ccc(CCNC(=O)COC(=O)CSc2ccccc2C)cc1OCC,0,0.116707794,22367 -218228,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1,0,0.130264,21650 -218233,CC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1,0,0.1660246,19184 -218237,CC1CN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC3CCCCC3C)c2)CC(C)O1,0,0.07753551,23654 -218238,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.25680572,12393 -218240,Cc1cnc(C(=O)OCC(=O)c2ccc(F)cc2)cn1,0,0.20311143,16348 -218247,CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.28882667,10398 -218249,O=C(COC(=O)/C=C/c1ccccc1Cl)NCCNC(=O)COC(=O)/C=C/c1ccccc1Cl,0,0.4145245,5271 -218272,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.22966807,14337 -218286,CC(C)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.15676212,19873 -218293,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCCCC1,0,0.23564231,13882 -218305,CSCc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.24508871,13228 -218383,Cc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C,0,0.1480117,20480 -218395,CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1,0,0.19722569,16817 -218402,COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1,1,0.97938424,1 -218403,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H](C(=O)O)c1ccccc1,0,0.2142132,15503 -218411,O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O,0,0.16483404,19267 -218422,CCc1cc(C(=O)Nc2ncccc2O)sc1C,0,0.4472783,4341 -218430,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1,0,0.26825494,11650 -218436,CC(=O)Nc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1,0,0.2804577,10924 -218445,Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)nc2c1,0,0.38476706,6200 -218457,O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.16573034,19207 -218461,Cc1cccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(=O)[nH]c12,0,0.4178451,5176 -218470,CCCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.115468256,22438 -218472,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(S(C)(=O)=O)cc4s1)(C3)C2,0,0.23260672,14136 -218487,Cn1c(CCNS(=O)(=O)c2ccccc2)nc2cc([N+](=O)[O-])ccc21,0,0.5664184,2053 -218493,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.20303597,16356 -218503,COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1,0,0.29179528,10223 -218505,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)C1CCNCC1,0,0.15014459,20337 -218507,COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,0,0.18369862,17828 -218540,COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1,0,0.5547678,2243 -218541,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(F)c1,0,0.08194889,23559 -218564,COc1ccc(-c2cc3ccc(OCC(=O)NCC4CCC(C(=O)O)CC4)cc3oc2=O)cc1,0,0.2656421,11829 -218583,CC1c2cc3c(cc2CCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCCO3,0,0.22015321,15084 -218585,Cc1ccccc1NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.22674811,14588 -218586,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccc(Cl)cc1,0,0.21384302,15537 -218588,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1c1cccc(F)c1,0,0.2460448,13144 -218596,COc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.5095618,2977 -218603,COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1,0,0.50126004,3126 -218611,NCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,0,0.12447684,21971 -218619,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C,0,0.5439354,2412 -218623,COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.17317396,18634 -218673,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.12234016,22091 -218674,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.31737113,8901 -218675,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC,0,0.33872235,7955 -218677,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.09243339,23308 -218685,C=CCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21,0,0.57193756,1973 -218695,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1)c1ccco1,0,0.29264343,10182 -218701,COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(NC(C)=O)c1,0,0.18141247,18007 -218714,Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(C4CCCC4)c3nc12,0,0.87242615,105 -218728,CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N21)C(=O)NCC1CCCO1,0,0.11497811,22456 -218734,CC(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.2221072,14940 -218735,COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)cc1,0,0.28972623,10340 -218737,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.22462924,14727 -218744,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.27384457,11302 -218755,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1)c1cccnc1,0,0.35167167,7415 -218766,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccn1,0,0.20028234,16583 -218770,CC(C)c1c(C(=O)N/N=C/C2CC=CCC2)nnn1-c1nonc1N,0,0.2906844,10283 -218783,COc1ccc(C)cc1NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1,0,0.4481049,4317 -218785,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NCc1ccccn1,0,0.35355294,7346 -218801,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1,0,0.10863132,22725 -218805,CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)CC1,0,0.118617326,22271 -218846,CCCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCCC3=O)ccc12,0,0.14488949,20705 -218847,CCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21,0,0.6650379,1035 -218856,CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12,0,0.19526197,16942 -218864,COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C,0,0.11484644,22460 -218883,Cc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl,0,0.23251504,14145 -218885,CCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.058178075,23895 -218895,CCOC(=O)C1CCCN(C(=S)NC(=O)/C=C/c2ccc(F)cc2)C1,0,0.30599746,9455 -218925,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1ccc(O)cc1,0,0.112734206,22548 -218941,CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cnccn1,0,0.2087113,15923 -218942,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cnccn1,0,0.15948999,19692 -218947,COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1OC,0,0.12348473,22019 -218952,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1,0,0.42231148,5048 -218962,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.18941475,17388 -218973,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccccn1,0,0.22824214,14460 -218977,Cc1c(OCC(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCCC3,0,0.258312,12282 -218982,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@@H]1C(=O)O,0,0.15726136,19834 -218995,O=C(CSc1nc2ncccc2[nH]1)Nc1c(F)cc(F)cc1Br,0,0.1650305,19255 -218998,Cc1ccc(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(C)c1,0,0.2836157,10723 -219002,O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.17948847,18154 -219007,CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.078379266,23636 -219017,CCOc1ccc(CCNC(=O)C2CSC3(C)CCC(=O)N23)cc1OCC,0,0.07783524,23645 -219023,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,0,0.15682141,19868 -219052,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)c1,0,0.2369763,13787 -219056,Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1,0,0.4787592,3600 -219065,COc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.12532914,21933 -219070,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2)C(=O)[C@]31C,0,0.43181175,4774 -219072,O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1,0,0.7052541,734 -219074,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)C(=O)[C@]31C,0,0.45475376,4129 -219084,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCc1ccc(Cl)cc1,0,0.4237857,4988 -219087,CCCCOc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,0,0.17642975,18391 -219099,CCCn1c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc21,0,0.16541356,19228 -219101,CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3ccccc3OCC)C2)c(=O)[nH]c1=O,0,0.21615742,15356 -219117,Cc1cc(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.1671342,19096 -219124,Cc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.24240695,13404 -219187,Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)c1,0,0.18419233,17790 -219190,Cc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)n[nH]1,0,0.22393398,14790 -219196,Cc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccncc4)c12)OC(C)(C)CC3,0,0.19645776,16861 -219205,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCCCC1,0,0.40810198,5464 -219232,C[C@@H]1ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@@H]12,0,0.24987638,12870 -219241,CCC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)C1CCS(=O)(=O)C1,0,0.1743822,18542 -219251,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)n[nH]1,0,0.20303212,16358 -219281,COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1,0,0.3662904,6856 -219286,CS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1,0,0.13675445,21237 -219292,CCCCCN(C(=O)CCC(=O)OCC(=O)N(C)Cc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.1491596,20394 -219295,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(F)c(F)c2)n(C)c1=O,0,0.07544138,23698 -219305,CC(=O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.11625843,22391 -219311,Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1C,0,0.40678635,5508 -219327,COc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O,0,0.28337434,10740 -219383,CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1,0,0.20303597,16357 -219404,COc1cc(C(=O)Nc2cc(C)ccn2)ccc1OCC(=O)N1CCOCC1,0,0.10288307,22958 -219409,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.13720183,21211 -219414,C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1,0,0.5124714,2919 -219430,Cc1cc(OCC(=O)NCCCn2ccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.24917877,12915 -219449,Cc1cc(OCC(=O)NCCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.21883315,15168 -219452,COc1ccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c(OC)c1,0,0.2230195,14869 -219454,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccccc32)O1,0,0.19395521,17043 -219462,CN(C)Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N,0,0.35493785,7291 -219472,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3CO2)O1,0,0.18350463,17842 -219476,O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.11743188,22329 -219481,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.13368072,21433 -219489,O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.16746224,19069 -219494,Cc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cc1,0,0.18631159,17613 -219495,CCN(Cc1ccccc1)C(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O,0,0.13902952,21094 -219500,Cc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.1021366,22989 -219522,COc1ccccc1C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.41311437,5306 -219528,COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c(OC)c1,0,0.31636572,8953 -219531,COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1,0,0.11143202,22601 -219540,Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(C)c1,0,0.2851199,10628 -219560,COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCN1CCOCC1,0,0.26466474,11897 -219564,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,0,0.26734254,11712 -219574,CC(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.22743562,14523 -219584,CC(C)CC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,0,0.19090696,17298 -219588,O=C(N/C(=C/c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccccc1,0,0.06408403,23853 -219604,CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1,0,0.40818754,5459 -219614,Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccncc2)n1,0,0.6279124,1367 -219617,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccccc1,0,0.15578459,19941 -219618,Cc1ccc2c(Cl)c(C(=O)NC3CC3)sc2c1,0,0.4084292,5450 -219635,O=C(O)c1ccccc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.16209953,19489 -219642,CCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)N(CC)C1=S,0,0.38486403,6197 -219644,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC2CCCO2)cc1OC,0,0.13902804,21095 -219646,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.2554798,12491 -219684,CC1(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)CC1(Br)Br,0,0.49956027,3167 -219688,Cc1cccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1,0,0.48424864,3485 -219690,O=C1/C(=C\c2ccccc2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.54355353,2421 -219696,O=C(Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1,0,0.1263596,21874 -219712,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1cccnc1,0,0.14940876,20376 -219715,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1,0,0.09068094,23356 -219716,CCOc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1,0,0.29011822,10314 -219717,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCCC1,0,0.1509003,20294 -219729,Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCC2)n1,0,0.4257263,4937 -219769,O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(CN2CCOCC2)cc1,0,0.29333544,10145 -219788,Cc1ccc(SCc2ccc(C(=O)Nc3nccs3)o2)cc1,0,0.34675196,7613 -219789,Cc1ccc(S(=O)(=O)N2CCCC2)s1,0,0.21586467,15378 -219792,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3nc(C)c(Cl)c3C)CC2)cc1C,0,0.08385354,23516 -219793,COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(O)CC(C)(C)C3)c1,0,0.46824524,3827 -219822,Cc1nc(NC(=O)c2c(-c3ccccc3)noc2C)sc1C(=O)N(C)C,0,0.5395466,2487 -219843,CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.20741192,16015 -219851,CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C#N)CO1,0,0.25762072,12325 -219862,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3,0,0.10003657,23084 -219871,O=C(COc1ccc(Br)cc1)NCCNC(=O)c1ccncc1,0,0.15889741,19728 -219874,COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1,0,0.22279847,14882 -219877,CC1Cc2ccccc2N1C(=O)CSc1nnc(N)s1,0,0.10223024,22985 -219884,CN(CCOc1ccccc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.3015633,9697 -219889,O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.21771812,15245 -219895,Cc1coc(C)c1C(=O)Nc1ccc2ccccc2c1,0,0.5133691,2901 -219926,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(=O)O)CO1,0,0.12509501,21949 -219933,O=C1C(=O)N(CCS(=O)(=O)c2ccccc2)c2ccccc21,0,0.6249769,1400 -219961,CCc1cc(=O)oc2cc(OCC(=O)NCCCn3ccnc3)c(Cl)cc12,0,0.26886228,11623 -219969,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccccc1Cl,0,0.15145734,20254 -219972,Cc1nnc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)s1,0,0.25905702,12236 -219986,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl,0,0.20773219,15991 -220001,Cn1c(SCC(=O)NCc2ccco2)nnc1C1CCCC1,0,0.1551768,19988 -220005,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1cccnc1,0,0.4876977,3402 -220014,Cn1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)n1,0,0.3378153,7991 -220036,Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)cc1,0,0.40983316,5411 -220068,CCOc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OCC,0,0.23449525,13977 -220075,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.23708993,13776 -220077,Cc1c(C)c2ccc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2oc1=O,0,0.2788007,11010 -220091,Cc1cc(OC(C)C(=O)NCc2ccccn2)c2c(C)cc(=O)oc2c1,0,0.2111409,15737 -220100,O=C(CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1,0,0.07053358,23773 -220110,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1,0,0.26939154,11579 -220113,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc(CN2CCOCC2)cc1,0,0.22074966,15040 -220115,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3C)CC2)cc1,0,0.21982454,15103 -220124,COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1,0,0.19513854,16950 -220134,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1,0,0.14631598,20603 -220156,CCOC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2OC)CC1,0,0.107204355,22789 -220190,CCOC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCCC4)sc3nc2=O)C=CC1=O,0,0.33487523,8108 -220202,Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2cc(C)ccc2C)c1,0,0.30975038,9263 -220218,CC(C)(C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.13238007,21518 -220227,O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.66730523,1020 -220235,Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1,0,0.3113019,9190 -220241,CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,1,0.38681835,6137 -220248,O=C(Cn1c(=O)oc2ccc(Cl)cc21)NC1CCCCC1,0,0.16542473,19226 -220252,CC(=O)Nc1ccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1,0,0.20984992,15837 -220254,Cc1c(OC(C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.15132415,20265 -220273,Cc1cccc(OC(C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1,0,0.25237104,12711 -220279,O=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1,0,0.5200614,2784 -220295,O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cccc(Br)c1,0,0.43117613,4796 -220343,COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1,0,0.31383142,9075 -220345,COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N2CCC(C(N)=O)CC2)o1,1,0.4395224,4547 -220351,Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21,0,0.1417377,20919 -220355,O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1,0,0.17262042,18669 -220366,COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1,0,0.13914208,21087 -220382,O=C(OCCCOc1ccc(F)cc1)c1ccc(O)cc1O,0,0.37190524,6644 -220387,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O,0,0.22393115,14791 -220416,O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1,0,0.4454197,4392 -220443,O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCO2,0,0.19575757,16912 -220467,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCCc2ccccc21,0,0.34652174,7623 -220498,O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OCC(=O)N3CC(O)C[C@H]3C(=O)O)ccc21,0,0.40956792,5418 -220504,CC(=O)Nc1cccc(NC(=O)CCCC2CCCCC2)c1,0,0.21261765,15636 -220509,COc1cccc(CN(C)C(=O)c2sccc2-c2ccccc2)c1OC,0,0.4733171,3709 -220526,CC(NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1,1,0.15006053,20343 -220527,COc1cccc(OC)c1C(=O)OCCCOC(=O)c1c(OC)cccc1OC,0,0.3458923,7641 -220530,Fc1cc(Br)ccc1COc1ccc(-c2nnco2)cc1,0,0.26552412,11838 -220543,CCc1noc(C)c1C(=O)Nc1cccc2ncccc12,0,0.4403069,4523 -220552,CC(=O)N1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)CC1,0,0.15325263,20118 -220554,C=CCNc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.3766552,6473 -220567,COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1cc(C)ccc1C,0,0.29048574,10296 -220568,Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.17804547,18260 -220595,COc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccccc4cc3O)CC2)c1,0,0.57897943,1883 -220597,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1OCC,0,0.076201394,23683 -220620,CC1c2cc3c(cc2CCN1C(=O)c1ccc(Br)cc1)OCCCO3,0,0.5456575,2382 -220628,O=C(NCC(c1ccco1)N1CCCC1)c1sc2ccccc2c1Cl,0,0.26316848,11988 -220630,O=C(CCCOc1ccc(Cl)cc1Cl)NCCc1nnc2ccccn12,0,0.33545944,8079 -220645,COc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,0,0.31273472,9123 -220674,CC(Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.16050233,19595 -220694,COC(=O)c1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1,0,0.12011913,22210 -220710,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1,0,0.44112158,4493 -220737,CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S,0,0.27174908,11438 -220747,COc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1,0,0.3781126,6427 -220749,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H](CO)Cc1ccccc1,0,0.58929473,1767 -220754,O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cccnc1,0,0.2517082,12752 -220766,CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1,0,0.13281195,21485 -220775,O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1,0,0.47217116,3738 -220792,Cc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.1869121,17576 -220824,CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1,0,0.12662806,21861 -220843,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1,0,0.33885607,7952 -220849,CC(C)Cc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1,0,0.5319666,2606 -220861,CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC(O)c3ccccc3)c12,0,0.14136554,20945 -220869,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.116198786,22395 -220871,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](C(=O)O)c1ccccc1,0,0.114562586,22475 -220872,Cn1c(CNC(=O)CNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,0,0.08539959,23488 -220876,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccncc3)CC2)cc1,0,0.114096746,22495 -220881,CCc1c(C)c2ccc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O,0,0.20472993,16221 -220886,COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O,0,0.5393676,2490 -220894,COc1ccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.5520718,2283 -220898,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(Br)cc1,0,0.29084077,10273 -220923,Cn1c(CNC(=O)CNC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.12955068,21694 -220938,CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCc1cccnc1,0,0.17483585,18514 -220964,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccn3)ccc12,0,0.30901653,9304 -220983,O=C(COC(=O)c1ccc(F)cc1F)NCCNC(=O)COC(=O)c1ccc(F)cc1F,0,0.14583524,20631 -220989,CC(C)CCC(C)NC(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.21806939,15226 -221002,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.18405867,17802 -221022,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.38167086,6313 -221024,COc1ccc(CCNC(=O)COc2cc(C)cc3oc(=O)c(C)c(C)c23)cc1OC,0,0.30534863,9489 -221036,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.110282764,22640 -221039,O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)NC1CCS(=O)(=O)C1,0,0.54078966,2464 -221046,Cc1ccsc1C(=O)N[C@@H](C)c1nnc2ccccn12,0,0.21597636,15371 -221048,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,0,0.12471952,21961 -221049,COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C,0,0.12259318,22070 -221050,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.26603472,11793 -221061,COc1cccc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1,0,0.22562496,14664 -221092,CN(Cc1ccc(F)cc1)C(=O)CNC(=O)C1CCCCC1,0,0.11157058,22596 -221109,Cc1ccc(NC(=O)c2cnccn2)nc1,0,0.36430183,6934 -221120,COc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1F,0,0.16430317,19318 -221121,COc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C,0,0.16578315,19201 -221134,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1,0,0.073400326,23736 -221138,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.43288767,4737 -221153,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1,0,0.1363162,21270 -221162,CCCCOc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1OC,0,0.3022335,9661 -221173,CC(NC(=O)c1ccccc1OC(F)F)c1ccc(-n2ccnc2)cc1,0,0.3277532,8405 -221203,COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1,0,0.21848647,15193 -221242,CCOc1ccc(CCNC(=O)/C=C/c2ccco2)cc1OCC,0,0.30693695,9398 -221250,COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.3584859,7144 -221255,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccccc1,0,0.15577884,19942 -221260,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(F)cc1,0,0.10764394,22768 -221271,CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)CC1,0,0.3012463,9715 -221291,Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,0,0.235579,13885 -221303,COc1ccc(CCN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1OC,0,0.19846983,16736 -221322,Cc1cc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.30571336,9465 -221331,Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,0,0.24001819,13557 -221332,CCCc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccccc34)ccc12,0,0.23029293,14290 -221362,Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1,0,0.29197937,10215 -221392,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12,0,0.39854178,5754 -221406,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1,0,0.11079442,22622 -221439,COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3C=CS(=O)(=O)C3)C2=O)cc1,0,0.3931931,5933 -221460,COc1ccc(CCNC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1OC,0,0.13028945,21648 -221462,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)n2C,0,0.17618892,18414 -221470,O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NCCCn1ccnc1,0,0.40442345,5565 -221472,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccccc2)CC1,0,0.283867,10709 -221480,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2oc1=O,0,0.24549209,13191 -221487,COc1ccc(C(=O)N=C2SC3CS(=O)(=O)CC3N2Cc2ccccc2)cc1OC,0,0.27238604,11405 -221490,CCc1cc(=O)oc2cc(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.3332354,8179 -221502,O=C(O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12860735,21764 -221510,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccon1,0,0.25452253,12562 -221517,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nncs1,0,0.2156651,15392 -221529,NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1,0,0.3156103,8988 -221539,CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1,0,0.52233404,2747 -221540,O=C(Nc1ccc2c(c1)CCC2)Nc1ccc(F)cc1F,0,0.39095685,6006 -221557,CCOc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.33346406,8167 -221560,COc1ccc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)c(OC)c1,0,0.39479822,5881 -221568,C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2ccccc2)cc1,0,0.35153693,7421 -221582,CCOc1ccccc1NC(=O)N1CCCc2ccccc21,0,0.316692,8932 -221593,COC(=O)NN=C1CCC(c2ccccc2)CC1,0,0.45353624,4166 -221608,Cc1cccc(NC(=O)N2CCCc3ccccc32)c1C,0,0.3534024,7352 -221622,C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccc2c(c1)OCO2,0,0.34715995,7593 -221623,C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2,0,0.3495922,7511 -221648,COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2c[nH]c3ccccc23)c1,0,0.531493,2614 -221650,CC(=O)c1cccc(NC(=O)N2CCOCC2)c1,0,0.1438709,20784 -221664,O=C(N/N=C\c1cccnc1)c1ccc(Cl)s1,0,0.43099034,4801 -221680,C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccncc1,0,0.3641385,6939 -221694,O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1,0,0.42198744,5059 -221709,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)ccc1O,0,0.72046846,646 -221710,COc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O,0,0.83771825,177 -221716,COC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1,0,0.56759924,2034 -221739,COc1ccc(CC(=O)N/N=C(\C)c2cccnc2)cc1OC,0,0.36536887,6899 -221758,Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1C,0,0.7912042,317 -221763,O=C(O)CC/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.39114833,6000 -221764,O=C(CCc1ccccc1)NNC(=S)NCc1ccc(Cl)cc1,0,0.35150453,7426 -221786,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccncc1,0,0.27290124,11366 -221787,O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.3082161,9344 -221803,CCC(C)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.24071848,13517 -221804,O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncccn2)CC1,0,0.20403367,16274 -221810,CC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.16645256,19151 -221822,CC1CCN(C(=O)CCCC(=O)N2CCC(C)CC2)CC1,0,0.23363149,14049 -221824,N#CCC(=O)NC1CCC(CC2CCC(NC(=O)CC#N)CC2)CC1,0,0.28298187,10765 -221829,CCc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1,0,0.49558204,3246 -221857,O=C(Cc1cccs1)NCCc1ccc(Cl)cc1,0,0.20610316,16122 -221858,O=C(NCCCn1ccnc1)c1c(F)cccc1F,0,0.21322139,15589 -221867,Cc1ccccc1NC(=O)Nc1cnccn1,0,0.19639885,16865 -221883,COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)cc1OC,0,0.4600399,4016 -221886,COc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=N)oc12,0,0.4902005,3349 -221891,COc1ccc(CNC(=O)c2cc3cccc(O)c3oc2=N)cc1,0,0.6263687,1386 -221893,CCOc1cccc2cc(C(=O)NCc3ccc(F)cc3)c(=N)oc12,0,0.4341437,4699 -221899,COC(=O)c1sccc1NC(=O)Nc1ccc(C)cc1C,0,0.31080532,9221 -221904,O=C(NN=C1CCCCCC1)c1ccc(Cl)s1,0,0.30976194,9261 -221918,O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1,0,0.25535142,12498 -221930,O=C(NCc1ccccn1)Nc1cc(Cl)ccc1Cl,0,0.30691642,9401 -221933,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl,0,0.57514554,1926 -221960,Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1Cl,0,0.18204293,17948 -221965,COc1ccc(/C=N\NC(=O)c2ccccc2OC)cc1COc1ccccc1C,0,0.65404224,1119 -221980,CC(NC(=S)NC1CCCCC1)c1ccc(C(C)(C)C)cc1,0,0.28533596,10614 -221983,CCNS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.20431495,16249 -222007,Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1,0,0.24863884,12958 -222034,CCc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15222421,20204 -222052,CCc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.2591492,12227 -222079,CC(C)c1ccc(NC(=S)N2CCCC2)cc1,0,0.22665595,14595 -222095,CC(C)c1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1,0,0.31426454,9057 -222100,O=C(Nc1ccc(F)cc1)NC1CCCc2ccccc21,0,0.29457706,10074 -222110,O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.10776737,22763 -222130,O=C(Cc1c(Cl)cccc1Cl)N/N=C/c1cccnc1,0,0.4738713,3691 -222137,C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.65556324,1107 -222148,O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1,0,0.22433965,14748 -222155,COc1ccccc1NC(=O)NC1CCCCCCC1,0,0.23571695,13875 -222162,O=C(Nc1ccncc1)Nc1ccc(F)cc1,0,0.2481218,12997 -222164,CC(C)COc1ccc(C(=O)N/N=C/c2ccoc2)cc1,0,0.4763231,3638 -222168,COc1ccc(Cl)cc1NC(=S)N1CCOCC1,0,0.092298456,23310 -222187,COc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1,0,0.346959,7604 -222198,COC(=O)c1sccc1NC(=O)Nc1ccccc1Cl,0,0.36771315,6799 -222210,S=C(NCc1ccco1)Nc1ccc(Cl)cn1,0,0.44237152,4475 -222235,NS(=O)(=O)c1ccc(CNC(=O)c2ccncc2)cc1,0,0.18878132,17437 -222252,Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c1C,0,0.27088273,11494 -222260,COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1OC,0,0.36924693,6738 -222264,COc1ccccc1NC(=O)c1ccccc1C(=O)Nc1ccccc1OC,0,0.49397323,3271 -222327,CN(C(=S)NC(=O)c1ccccc1)C1CCCCC1,0,0.41909254,5151 -222329,COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3F)c2)cc1OC,0,0.29998568,9788 -222335,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.21691702,15301 -222353,CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccc(F)cc3)cc2)n(C)n1,0,0.29827604,9872 -222377,O=C(N/N=C/c1ccccc1)C1CCCN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.54472053,2398 -222383,CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccccc1,0,0.42615852,4918 -222387,Cn1ncc([N+](=O)[O-])c1C(=O)N1CCCCCC1,0,0.2737541,11306 -222427,CCOC(=O)c1ccc(NC(=O)NNC(=O)CCc2ccc(OC)cc2)cc1,0,0.23293841,14109 -222431,Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1C,0,0.6446297,1202 -222432,O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccccc1F,0,0.5191122,2802 -222447,Cc1ccc(NC(=O)NCc2cccnc2)cc1Cl,0,0.23701856,13784 -222455,Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2/C=C/c2ccc(N)cc2)c1,1,0.6531262,1130 -222456,COc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1,0,0.59860647,1664 -222457,CCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12,0,0.59075326,1757 -222468,COc1cccc2oc3cc(C#Cc4ccccn4)ccc3c(=O)c12,0,0.6646912,1039 -222475,COc1ccc(C#Cc2ccc3c(c2)c(=O)c2ccccc2n3C)cc1,0,0.8337986,192 -222485,CC(=O)OCCc1[nH]c2ccccc2c1C,0,0.29553512,10023 -222487,COc1ccccc1C#Cc1ccc2c(=O)c3ccccc3n(C)c2c1,0,0.80232084,281 -222513,Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c(C)n1C,0,0.30197465,9675 -222523,O=C(N/N=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.65200764,1143 -222530,CCCc1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.23388836,14028 -222534,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)COc3ccccc3)nnn2-c2nonc2N)cc1,0,0.44612414,4371 -222548,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1,0,0.17624167,18410 -222576,COc1cccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)C3(C)C2=O)c1,0,0.42609784,4923 -222596,CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)c1,0,0.49120128,3322 -222600,COc1cc2ccccc2cc1C(=O)N/N=C/c1cccnc1,0,0.56397516,2095 -222611,CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12,0,0.20547932,16162 -222637,COc1ccc(N2CC(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCCC3)CC2=O)cc1,0,0.08171839,23563 -222642,CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1,0,0.519262,2800 -222651,CCc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,0,0.41000336,5408 -222656,O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O,0,0.6622113,1058 -222662,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.20735882,16022 -222670,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.063795045,23859 -222703,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1)C1CCNCC1,0,0.14416783,20760 -222706,COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.45070267,4241 -222707,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.27146566,11454 -222709,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21,0,0.67263937,981 -222725,N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.9535385,14 -222731,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O,0,0.15726136,19835 -222736,COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1,0,0.51855135,2810 -222754,Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.2345379,13973 -222763,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1,0,0.20959736,15854 -222768,CC(C)c1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N,0,0.27165347,11443 -222775,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,0,0.28597575,10573 -222779,Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1,0,0.35242775,7386 -222822,CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.08462623,23503 -222824,COc1ccc(CCNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1OC,0,0.15866123,19747 -222829,O=C(Nc1ccc(F)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.3997154,5710 -222833,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.085521676,23483 -222855,O=S(=O)(c1ccccc1)N1CN(CC2CCCO2)c2nc3ccccc3nc21,0,0.4325706,4742 -222857,O=C(CCNC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(F)cc1,0,0.08297811,23537 -222859,Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12,0,0.07705395,23666 -222863,Cc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1,0,0.353425,7351 -222866,Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C,0,0.14879993,20427 -222869,COc1ccc(CN2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1OC,0,0.23819062,13705 -222870,COc1ccc(CC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.21063614,15777 -222876,CCOc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC,0,0.28836983,10425 -222880,CCCC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.24992245,12866 -222881,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3,0,0.13752899,21192 -222886,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCN1CCOCC1,0,0.2622662,12042 -222890,CCCc1c(C(=O)N/N=C/c2ccc(OC)c(OCc3ccccc3)c2)nnn1-c1nonc1N,0,0.5428009,2435 -222891,CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C2CCCCC2)cc1,0,0.49518445,3251 -222897,Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21,0,0.6474734,1176 -222909,CCN1CCN(CCc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.4602379,4013 -222931,CC(NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)c1ccccc1,0,0.48833784,3391 -222956,CC(=O)c1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.18623975,17623 -222962,COc1ccc(NC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)cc1,0,0.20788968,15977 -222966,COC(=O)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1,0,0.26732776,11715 -222980,CSCCC(NC(=O)C1CCCC1)c1nnc2ccccn12,0,0.16234078,19464 -222983,COc1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1,0,0.53052783,2626 -222991,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@H](Cc1ccccc1)C(=O)O,0,0.10509841,22873 -222993,Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.21431816,15490 -223007,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12580502,21906 -223013,COc1ccc(CN2C(=NC(=O)c3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.24082571,13509 -223037,O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(F)cc1,0,0.13231353,21521 -223047,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1O,0,0.3126974,9127 -223053,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.23085114,14257 -223062,COc1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.33165786,8245 -223064,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCCCC1,0,0.14043817,21004 -223071,COc1ccccc1N1CCN(C2CCCN(C(=O)c3ccccn3)C2)CC1,0,0.26470605,11893 -223104,CCOc1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.35165343,7416 -223111,CCc1cccc(C)c1NC(=O)CSc1nnc(C)o1,0,0.19271502,17139 -223131,NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.13088197,21604 -223138,COc1ccc(NC(=O)CSc2nc3scc(C)c3c(=O)[nH]2)cc1,0,0.15576008,19947 -223147,Cc1ccccc1CNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.11194781,22586 -223155,Cc1cccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1,0,0.18675034,17585 -223160,O=C(NCCCn1ccnc1)c1cc2c(s1)CCCC2,0,0.29402915,10106 -223162,O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1C[C@H]2CC[C@H]1C2,0,0.21383187,15538 -223169,COc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(C3)C2C1=O,0,0.21342674,15575 -223191,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1ccccn1,0,0.13954228,21058 -223198,CC1(C)CC(NC(=O)COc2ccc(Br)cc2Cl)CC(C)(C)N1,0,0.31467497,9038 -223202,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCc2ccncc2)C1,0,0.3334532,8168 -223219,COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC,0,0.16752738,19064 -223234,O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.2474805,13040 -223235,Cc1cc(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)no1,0,0.27064615,11502 -223236,Cc1cccc(N2CCN(C(=O)C3CCC(=O)N(Cc4ccccc4F)C3)CC2)c1C,0,0.24126118,13482 -223245,O=C(NC(=S)N1CCCC1)c1ccccc1Cl,0,0.39327237,5927 -223259,Cc1cc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)n[nH]1,0,0.08111822,23581 -223271,CC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1,0,0.070074014,23781 -223279,O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1N1CCOCC1,0,0.39171594,5983 -223288,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.15879644,19740 -223301,O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCC1,0,0.21973917,15107 -223317,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,0,0.24987444,12871 -223318,O=C(c1ccc(F)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.1884721,17457 -223322,CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.13694496,21224 -223330,O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccccc1Cl,0,0.12931702,21712 -223361,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccs2)c1,0,0.28540537,10611 -223367,Cc1ccc(C)c(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,0,0.6841472,887 -223382,CC(C)=CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.2961307,9995 -223385,Cc1ccc(OCc2cc(C(=O)N3CCCC3)no2)cn1,0,0.15447459,20030 -223398,CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccco2)CC1,0,0.17635578,18400 -223405,CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1,0,0.35283104,7372 -223425,N#Cc1ccccc1NC(=S)NC(=O)C1CCC1,0,0.2604925,12144 -223427,CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccnc1Cl,0,0.3826448,6279 -223431,COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.31696624,8925 -223456,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1,0,0.11562586,22429 -223464,Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c1C,0,0.09831245,23140 -223473,Cc1nnc(SCC(=O)Nc2sccc2C#N)s1,0,0.2042031,16261 -223477,O=S(=O)(c1cccs1)N1CCN(Cc2cccc(F)c2)CC1,0,0.2194046,15131 -223486,CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)Cc1ccccc1,0,0.18992177,17357 -223499,Nc1nonc1-n1nnc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1-c1ccccc1,0,0.78203005,347 -223501,COc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1,0,0.7952489,300 -223502,O=C(O)c1cccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1,0,0.22353002,14821 -223511,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C)cc(C)c4)cc3)CC2)cc1,0,0.54310703,2430 -223524,C=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.19573787,16913 -223535,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,0,0.1270765,21832 -223542,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)c(C)c1Br,0,0.5065032,3035 -223546,COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1,0,0.37867552,6403 -223553,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C,0,0.48342058,3503 -223556,O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.2138212,15539 -223583,COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1OC,0,0.4812953,3552 -223607,O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccc(F)cc1F,0,0.33869034,7957 -223619,Cc1c(NC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.16835155,19001 -223628,CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.2968368,9963 -223643,Cc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,0,0.412335,5334 -223654,S=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,0,0.39990565,5704 -223672,Cc1ccc(/C=N/NC(=O)Cc2ccc(O)cc2)s1,0,0.7394495,539 -223695,O=C(NN=C1CCCC1)c1cc(O)cc(O)c1,0,0.39600277,5834 -223741,N#C/C(=C\c1ccccc1Br)C(=O)NC1CC1,0,0.3867561,6139 -223748,COc1ccc(NC(=O)NNC(=O)COc2cc(C)c(Cl)c(C)c2)c(OC)c1,0,0.25031215,12835 -223762,Cc1ccc(C(=O)NN2CCOCC2)cc1[N+](=O)[O-],0,0.2823416,10806 -223782,COc1ccc(CCN2CCCC(CN(C)C(=O)c3ccoc3)C2)cc1,0,0.21422507,15500 -223786,CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCNC(=O)C3(C)C)c2)CC1,0,0.16999406,18873 -223790,COc1ccc(S(=O)(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.331234,8265 -223834,O=C1CCC(C(=O)N2CCSCC2)CN1CCc1cccc(F)c1,0,0.11176018,22590 -223872,CSc1ccccc1OCc1cc(C(=O)N2CCSCC2)no1,0,0.165463,19221 -223875,O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1cccc(O)c1,0,0.2590025,12241 -223879,Cc1ccc(C)c(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1,0,0.19990332,16619 -223884,COc1ccc(OCc2cc(C(=O)N(C)C(C)c3ccon3)no2)c(Cl)c1,0,0.49155015,3315 -223887,Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.35680625,7210 -223892,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)c(C)c1C,0,0.20604703,16125 -223904,O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CC[C@H](O)C1,0,0.27984446,10969 -223905,Cc1cc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)oc1C,0,0.51711947,2830 -223925,Cc1ccc(C(=O)COC(=O)COc2ccccc2C)cc1,0,0.21051085,15785 -223941,O=C(CSc1ccccc1)NC1CCCCCCC1,0,0.24769169,13030 -223943,Cc1ccc(CC(=O)O/N=C(\N)c2ccncc2)cc1,0,0.27463344,11268 -223954,C=CCN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,0,0.16920991,18938 -223969,COc1ccc(OCc2cc(C(=O)N(C)CC3CCCCO3)no2)c(Cl)c1,0,0.25884712,12253 -223971,Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCOCC3)c2c1,0,0.3712196,6662 -223974,CN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1,0,0.39523825,5869 -223984,O=C(NCc1ccccc1Cl)c1ccc2c(c1)OCO2,0,0.1698651,18883 -223985,O=C(NCc1cnn(-c2ccccc2)c1)C1CCC(=O)N(C2CC2)C1,0,0.11554646,22434 -223991,Cc1ccc(C)c(S(=O)(=O)Nc2cc(C)on2)c1,0,0.36676344,6837 -224015,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl,0,0.24158879,13462 -224047,COCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)o1,0,0.37083474,6673 -224051,CC(NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1,0,0.24801578,13006 -224089,CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1,0,0.33517808,8092 -224094,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1C,0,0.14911152,20399 -224095,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1F,0,0.3381273,7976 -224101,COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.21181469,15688 -224123,O=C(Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccco1,0,0.26382402,11943 -224129,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.14598481,20625 -224143,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1,0,0.11909357,22243 -224162,Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1,0,0.20126593,16509 -224164,O=C(CCC(=O)N1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.13429567,21405 -224168,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1,0,0.19364107,17061 -224175,O=C(COc1ccccc1Cl)Nc1ccc(CN2CCOCC2)cc1,0,0.28615278,10557 -224188,Cc1c(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cnn1C,0,0.18543395,17681 -224189,O=C(NCCCN1CCOCC1)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.4063823,5517 -224201,CSc1cccc(CNC(=O)C2CCC(=O)N(CCc3ccccn3)C2)c1,0,0.14130484,20950 -224212,Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cc(C)ccc2C)c1,0,0.1906335,17315 -224225,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.21396606,15523 -224227,COc1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)cc1,0,0.33955902,7927 -224247,Cc1ccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)cc1Cl,0,0.33341867,8172 -224255,Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(Br)c1,0,0.115362525,22442 -224258,CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccc(F)cc1,0,0.17536515,18483 -224265,CC(C)c1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.15086296,20297 -224275,Cc1cc(Br)ccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16993093,18876 -224304,COC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1,0,0.21429488,15493 -224314,Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1,0,0.17450179,18534 -224315,O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1,0,0.28542605,10608 -224316,CC1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1,0,0.31832457,8845 -224319,Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1,0,0.44476467,4414 -224335,CCc1cc(C(=O)NCC2CCCO2)sc1C,0,0.21412349,15507 -224345,COC(=O)c1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1,0,0.3118486,9165 -224363,O=C(NCCc1ccc(F)cc1)c1ccncc1,0,0.1760973,18424 -224364,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C,0,0.42247772,5040 -224377,COc1ccc(CCNC(=O)c2cnc(C)cn2)cc1,0,0.23362309,14051 -224379,CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.3367028,8035 -224404,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1,0,0.13877349,21111 -224421,C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.19176464,17221 -224427,CCCc1c(C(=O)N/N=C/C(C)=C/c2ccccc2)nnn1-c1nonc1N,0,0.6680849,1014 -224436,CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.2172562,15283 -224439,O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCC1=CCCCC1,0,0.13379972,21425 -224441,Cn1ncc(Cl)c1C(=O)N1CCC2(CC1)OCCO2,0,0.23126946,14229 -224450,COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl,0,0.30797052,9357 -224456,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3ccccc3)CC2)cc1,0,0.13911743,21089 -224467,COc1cccc(CN2CC(C(=O)NCCc3ccc(C)o3)CCC2=O)c1,0,0.24326438,13347 -224473,CC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,0,0.24091859,13505 -224501,NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.2984705,9862 -224522,COc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1,0,0.5205373,2769 -224551,CCCC(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.43200734,4768 -224566,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)cs1,0,0.33836603,7967 -224577,Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CC2)s1,0,0.15931714,19704 -224581,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1Cl,0,0.15223321,20202 -224596,CC12CC3CC(C)(C1)CC(C(=O)N1CCN(C(=O)c4ccco4)CC1)(C3)C2,0,0.10134714,23028 -224614,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1,0,0.27631474,11156 -224620,Cc1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1C,0,0.35433164,7319 -224630,O=C(Nc1ccc(Br)cc1)Nc1cnccn1,0,0.32005122,8770 -224677,COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1,0,0.21817455,15217 -224689,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.30128852,9712 -224701,O=C(N/N=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)o1,0,0.8723359,106 -224703,CCOC(=O)C(NC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC,0,0.17141238,18774 -224705,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,0,0.12876654,21749 -224716,Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)o1,0,0.4282713,4865 -224723,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.10937989,22688 -224724,Cc1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.17349572,18610 -224741,Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccc(Br)o2)o1,0,0.5887705,1774 -224751,Cc1cc(NC(=O)c2c(Br)cnn2C)no1,0,0.26292193,12004 -224771,O=C(COc1ccc(Br)cc1)NCCCNC(=O)c1ccncc1,0,0.16123535,19545 -224778,CCc1cccc(NC(=S)Nc2cccc3ccccc23)c1,0,0.54132235,2454 -224790,C/C(=N/NC(=O)c1ccc(C)s1)c1cccnc1,0,0.5261698,2686 -224794,CC/C(=N\NC(=O)C1CCCC1)c1ccc(Br)cc1,0,0.28498706,10633 -224801,Cc1oncc1C(=O)Nc1ccc2ccccc2c1,0,0.38942784,6066 -224830,Cn1nccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.30295157,9615 -224847,COc1ccc(C)cc1NC(=O)NCCCCc1ccccc1,0,0.29648766,9975 -224862,C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccs1,0,0.6931201,816 -224927,O=C(NCCCCc1ccccc1)Nc1cccc(F)c1,0,0.20382804,16290 -224950,CC(=O)Oc1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc1,0,0.76054543,429 -224955,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cscn4)cc3)C2)cn1,0,0.31894377,8819 -224971,CNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1,0,0.18373224,17826 -224988,COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1O,0,0.824144,220 -225001,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1,0,0.20786539,15980 -225007,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.59214216,1740 -225013,CCOc1ccccc1N1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.36996263,6718 -225020,Cc1cccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.21366362,15554 -225026,C/C(=N\NC(=O)Cc1c(Cl)cccc1Cl)c1cccnc1,0,0.4742283,3682 -225030,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1O,0,0.80128646,285 -225041,COCCCNC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.57582885,1920 -225044,COc1ccc(CCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1,0,0.15237473,20186 -225046,O=C(NCCCn1ccnc1)c1ccc(Br)s1,0,0.23431623,13989 -225071,CCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.19142245,17249 -225082,COc1cc(OC)cc(C(=O)NCC2CCCN(C(=O)c3oc(C)cc3C)C2)c1,0,0.17511986,18497 -225085,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1,0,0.08114653,23580 -225101,CC(NC(=O)CCNC(=O)c1ccco1)c1ccc(F)cc1,0,0.08895716,23402 -225102,COc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1OC,0,0.68902516,843 -225118,CCOc1ccc(/C=N/NC(=O)C2CC2)cc1OC,0,0.21017228,15816 -225119,CCOc1ccccc1NC(=O)NCc1ccccn1,0,0.25690874,12388 -225124,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.1478973,20492 -225144,O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(C2CC2)s1,0,0.2875485,10474 -225172,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3N3CCCC3)c2c1,0,0.2060045,16133 -225176,CCc1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc12,0,0.38552672,6170 -225178,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.33481613,8112 -225179,COc1ccccc1NC(=O)C(C)OC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.17206897,18723 -225183,CC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1,0,0.62241566,1421 -225188,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.47149983,3749 -225191,COCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20958748,15856 -225202,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.1586927,19745 -225207,COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1,0,0.7005109,763 -225209,CCOC(=O)N1CCN(C(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.15178423,20232 -225215,Cc1c(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.21637698,15340 -225216,CCC(=O)c1ccc(OCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.1476864,20512 -225218,COc1ccc(OCCCC(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1,0,0.15431102,20042 -225226,CCCN(CC(=O)Nc1ccccc1C)C(=O)Cc1coc2cc(C)ccc12,0,0.19489141,16969 -225249,COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC,0,0.68557197,874 -225259,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC(C(F)(F)F)C1,0,0.25709715,12368 -225261,Nc1c(N(CCC2=CCCCC2)C(=O)C2CC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.13785647,21173 -225284,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.26181808,12075 -225285,CC1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1=O,0,0.23797545,13719 -225292,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1,0,0.15259658,20168 -225296,O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1,0,0.24529663,13204 -225304,COc1ccc(/C=N\NC(=O)c2ccccc2F)cc1COc1ccc(F)cc1F,1,0.5747732,1933 -225323,CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07727388,23663 -225337,Cc1nnc(SCC(=O)Nc2nccs2)o1,0,0.17179205,18749 -225346,CC(C)Oc1ccccc1-c1cc(C(=O)N/N=C/c2cccnc2)c2ccccc2n1,0,0.7813299,349 -225348,COCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.29956633,9815 -225349,C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccnc1,0,0.51503056,2871 -225351,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.23507956,13929 -225355,CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)Cc2c(C)nc3ccccc3c2C)c(=O)[nH]c1=O,0,0.19440186,17007 -225356,O=C(CSc1ncccn1)NC1CCS(=O)(=O)C1,0,0.19520277,16946 -225364,CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2,0,0.07505996,23705 -225368,COc1cccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1OC,0,0.22763248,14502 -225386,C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,0,0.35414717,7324 -225391,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.07399076,23720 -225397,COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)c1,0,0.5122083,2925 -225402,COc1ccccc1CNC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.17212662,18720 -225415,O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.16097169,19561 -225441,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.26368624,11949 -225457,CCOc1ccc(CCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC,0,0.4655081,3881 -225460,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)c(C)c1,0,0.3553912,7270 -225474,O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.26410773,11920 -225479,Cn1ncc(Br)c1C(=O)NC1CCCCCCC1,0,0.26511052,11863 -225489,Cc1ccnc(NC(=O)Cn2c(=O)oc3ccccc32)c1,0,0.17264508,18666 -225506,COc1ccc2oc(C(=O)OCC(=O)N3C(C)CCCC3C)c(C)c2c1,0,0.30956915,9270 -225518,COc1ccc2oc(C(=O)Nc3ccccn3)c(C)c2c1,0,0.5132011,2906 -225521,Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1,0,0.19761904,16787 -225533,O=C(NCCCSc1ccccc1)c1cc(Cl)ccc1O,0,0.37388065,6564 -225545,Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1C,0,0.1876038,17526 -225555,Cc1cc(C)n(CC(=O)NNC(=O)c2cccc(C(F)(F)F)c2)n1,0,0.16659659,19139 -225571,CN(Cc1cccc(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.07364557,23729 -225581,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3C(C)C)oc(C)c12,0,0.18184465,17972 -225582,COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1,0,0.21379396,15543 -225583,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-],0,0.22728477,14545 -225586,CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)NCC1CCCO1,0,0.21548308,15404 -225611,COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.23402244,14018 -225614,O=C(Cc1ccc(Cl)c(Cl)c1)N/N=C/c1cccnc1,0,0.42704746,4899 -225619,Cc1ccc(/C=N/NC(=O)Cc2c(F)cccc2Cl)s1,0,0.6788635,918 -225621,Cc1cc(C(=O)NC2CCC(C)CC2)c(C)o1,0,0.3264795,8464 -225629,COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.08847368,23408 -225631,Cc1cnc(C(=O)OCC(=O)c2ccc(Cl)cc2)cn1,0,0.2494777,12899 -225642,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2,0,0.108871214,22715 -225643,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC(C)C(=O)N(C)C2CCCCC2)cc1,0,0.2059328,16136 -225645,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)no1,0,0.059567634,23890 -225661,COc1ccccc1CNC(=O)COC(=O)c1nccnc1N,0,0.10975687,22666 -225680,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O,0,0.5925649,1730 -225733,CCCCc1nnc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)s1,0,0.12415403,21985 -225741,O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(F)cc1,0,0.27061573,11505 -225745,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NCc1ccco1,0,0.2997626,9802 -225751,COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)N2CCN(C)CC2)cc1OC,0,0.096448176,23197 -225752,O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O,0,0.1379039,21169 -225757,Cc1c(OCC(=O)NCc2ccccn2)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.2968973,9960 -225766,CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccccc3nc21,0,0.5524082,2279 -225769,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)C(C)C)cc1,0,0.1223082,22094 -225774,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.19041431,17325 -225780,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1,0,0.6235938,1407 -225825,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1,0,0.15904048,19722 -225836,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.25957265,12194 -225840,COc1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c(OC)c1,0,0.7542311,462 -225848,COc1ccc(CN(C)C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c(OC)c1,0,0.553226,2268 -225852,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1,0,0.35327572,7357 -225853,Cc1ccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1,0,0.358252,7156 -225856,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(=O)NC1CCCCC1,0,0.08997564,23368 -225864,CCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.43722656,4609 -225872,CC(C)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.20461427,16226 -225878,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cc(OC)cc(OC)c4)CC3)cc21,0,0.12718132,21829 -225883,Cc1c(C)c2c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.2796434,10981 -225913,CSc1ccc(CN(C)C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1,0,0.13068059,21624 -225918,CCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.12225531,22097 -225926,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ncc(Cl)cc1Cl,0,0.34082752,7878 -225934,CCCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1,0,0.10200482,22993 -225939,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2,0,0.11245381,22560 -225944,CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)CS2,0,0.12940943,21703 -225972,Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)nc1,0,0.28291413,10771 -225981,CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC,0,0.10098579,23040 -225984,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.1527838,20154 -225995,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)c(OC)c1,0,0.2983869,9866 -226004,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1,0,0.18998021,17353 -226007,CC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S,0,0.6970665,786 -226032,CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O,0,0.17591529,18444 -226048,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1,0,0.1618294,19507 -226060,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.20949678,15868 -226071,CCc1nnc(NC(=O)CCC(=O)Nc2ccc(C)cc2)s1,0,0.21617895,15352 -226077,C/C(=N/NC(=O)CNC(=O)COc1cccc(C)c1)c1ccc(Cl)cc1,0,0.31964555,8790 -226081,CCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.110175245,22646 -226095,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,1,0.29877254,9852 -226108,CCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.3041452,9547 -226129,CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2097234,15840 -226143,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1,0,0.1899531,17356 -226145,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCCC1,0,0.1207658,22181 -226162,Cc1ccc2occ(/C=N/NC(=O)c3ccccc3O)c(=O)c2c1,1,0.6608586,1066 -226165,COc1ccc(CCNC(=O)CCc2ccc(OC)cc2)cc1,0,0.18635085,17607 -226168,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,0,0.54284644,2434 -226189,COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1,0,0.1436818,20800 -226191,CC1CCN(CCc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1,0,0.46095884,4001 -226202,CSc1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.24414355,13288 -226210,COc1ccc(NC(=O)CSCC(=O)NC2(C)CCS(=O)(=O)C2)cc1,0,0.15546012,19969 -226215,CCCCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.35819402,7159 -226217,CCc1ccccc1NC(=O)Nn1cnnc1,0,0.2029463,16367 -226227,CC12CCC(=O)N1C(C(=O)Nc1nc3c(F)cc(F)cc3s1)CS2,0,0.20317094,16344 -226231,Cc1cc(OCC(=O)NCCCn2ccnc2)c2c(C)cc(=O)oc2c1,0,0.26100302,12115 -226235,CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1,0,0.11588296,22418 -226240,Cc1c(OC(C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3,0,0.14430241,20745 -226243,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1,0,0.18181846,17977 -226249,CCC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C,0,0.526182,2685 -226256,CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12,0,0.12369741,22007 -226261,CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.12125762,22151 -226278,CCCCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.2636046,11956 -226295,Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,0,0.2118799,15681 -226309,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC(Cc1ccc(Cl)cc1)C(=O)O,0,0.18286712,17889 -226313,O=C(COc1ccccc1)N=C1SC2CS(=O)(=O)CC2N1Cc1ccccc1,0,0.25283775,12680 -226323,COc1ccc(OC)c2c1cc(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)n2C,0,0.22641097,14610 -226330,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCOCC3)c2C(N)=O)CO1,0,0.12950726,21696 -226332,COc1ccc(NS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)cc1,0,0.3695343,6726 -226339,Cc1cccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3C)CC2)c1C,0,0.31988168,8782 -226363,Cc1cc(OCC(=O)Nc2cccnc2)c2c(C)c(C)c(=O)oc2c1,0,0.3243603,8551 -226372,Cc1c(C)c2ccc(OC(C)C(=O)NCc3ccccn3)cc2oc1=O,0,0.20322353,16337 -226376,COc1ccccc1N1C(=NC(=O)CCC2CCCC2)SC2CS(=O)(=O)CC21,0,0.21158625,15704 -226377,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCc3ccccn3)ccc12,0,0.118983366,22252 -226380,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccn[nH]1,0,0.63381666,1302 -226415,CC/C(=N\NC(=O)c1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.3292769,8336 -226421,O=C(Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1,0,0.1263153,21878 -226431,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cc(OC)ccc3OC)c(C)nc21,0,0.21041326,15797 -226432,O=C(N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1)C1CCCCC1,0,0.23475811,13956 -226466,Cc1ccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.18088901,18046 -226509,CCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC,0,0.41064927,5384 -226515,O=C(CNC(=O)c1ccco1)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.22865152,14425 -226521,O=C(Nc1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.12941061,21702 -226528,Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1C,1,0.8988267,64 -226533,CCCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.16165796,19517 -226539,CCOc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.13531764,21334 -226546,CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCC1CCCO1,0,0.07673637,23672 -226554,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1,0,0.24303332,13366 -226555,Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)c1,0,0.13047944,21637 -226563,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CCO)cc1,0,0.3930863,5935 -226569,Cc1c(C)c2ccc(OC(C)C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2oc1=O,0,0.20356326,16310 -226571,O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1Cl,0,0.09774521,23153 -226578,O=C(COc1ccccc1[N+](=O)[O-])N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1,0,0.22738448,14531 -226580,COc1ccc(/C=C2\SC(=O)N(CCC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.3911307,6003 -226586,CC(=O)Nc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.52010524,2781 -226590,CN(C)c1ccc(N2C(=NC(=O)CC3CCCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.20855601,15935 -226595,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.18119244,18025 -226596,Cc1c(C)c2c(OCC(=O)NCc3cccnc3)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.35633343,7230 -226641,O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1ccccc1Cl,0,0.28341377,10738 -226642,COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,0,0.12328991,22035 -226653,COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC,0,0.30240917,9653 -226658,CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)c1,0,0.19648959,16857 -226668,COc1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC,0,0.66750354,1019 -226671,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.14501296,20694 -226688,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3nccs3)CC2)cc1,0,0.113791436,22508 -226699,Cc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1,0,0.22491188,14704 -226715,Cc1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1C,0,0.19534066,16940 -226730,COc1ccc(Cl)cc1NC(=O)NNC(=O)c1ccccn1,0,0.25907707,12231 -226734,CCn1cc(S(=O)(=O)NCc2ccc(OC)cc2)cn1,0,0.26336998,11971 -226744,NC(=O)c1[nH]cnc1N,0,0.2664614,11767 -226745,CCNCC(O)c1cccc(O)c1,0,0.22065571,15046 -226746,Cc1cc(Cl)ccc1OCC(=O)O,0,0.12575296,21909 -226757,Cc1cccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)n1,0,0.47042388,3770 -226778,O=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1,0,0.22947095,14350 -226795,C=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S,0,0.23675571,13805 -226815,N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1,0,0.43369472,4715 -226846,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)Nc1ccccc1,0,0.16799378,19031 -226856,O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.2111079,15742 -226859,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.26521268,11854 -226875,CC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1,0,0.39523134,5870 -226890,Cc1csc2ncnc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c12,0,0.32853517,8369 -226896,Cc1c(C)c(C)c(S(=O)(=O)NCCc2ccccn2)c(C)c1C,0,0.2548244,12538 -226900,Cc1ccc(C(=O)N2CCNC(=O)C2CC(=O)Nc2ccc(F)cc2)cc1C,0,0.19345121,17077 -226915,O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccs1,0,0.35918033,7120 -226919,Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23882398,13651 -226924,CC(C)c1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1nonc1N,0,0.7050781,735 -226942,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC,0,0.30927682,9289 -226951,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccco3)nnn2-c2nonc2N)cc1,0,0.33125418,8263 -226960,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CSc1ccccc1,0,0.53941816,2489 -226971,COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.27707064,11109 -226987,Cc1cccc(Nc2ncnc3onc(-c4cccc(Cl)c4)c23)c1,0,0.60342854,1621 -226990,COc1ccc(-c2cc(CC3(C(=O)O)CCN(C(=O)OC(C)(C)C)CC3)on2)c(OC)c1,0,0.12509789,21948 -226995,CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(OC)c2)s1,0,0.3437909,7743 -227006,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCN1CCOCC1,0,0.1827528,17897 -227008,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccs2)no1,0,0.30824926,9340 -227009,CCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1,0,0.123933055,21994 -227020,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)nc1,0,0.629661,1352 -227026,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.1690074,18953 -227027,Cc1nc2cc(NC(=O)c3ccco3)ccc2n1C,0,0.3349572,8103 -227029,CC(C)n1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.2975159,9916 -227042,CCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.1964273,16863 -227049,O=C(CS(=O)(=O)c1ccccc1Cl)N1CCOCC1,0,0.16905607,18950 -227051,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1c(F)cccc1F,0,0.3860407,6158 -227053,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.3075598,9377 -227055,COc1ccc(C(=O)NCCONC(=O)c2ccc(OC)cc2)cc1,0,0.21355857,15564 -227069,Cc1ccc(NC(=O)NNC(=O)C2CC(c3cccs3)=NO2)cc1,0,0.34445712,7708 -227074,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCCC2)CC1,0,0.19021368,17339 -227092,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,0,0.4078593,5472 -227116,CCCN(CCC)S(=O)(=O)c1ccc(C)cc1,0,0.28189877,10839 -227122,CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](C)NC(=O)Cc1ccccc1,0,0.1378747,21171 -227137,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,0,0.18481931,17731 -227144,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.33137894,8259 -227147,CN(C)C1=NCCN1CCc1cccc(F)c1,0,0.21819046,15215 -227158,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,0,0.24324846,13349 -227173,CC(C)CCCN1CCN=C1Nc1ccccc1,0,0.2770757,11108 -227193,CCCCCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.34494787,7686 -227241,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(C)=O)(c3cccc(F)c3)CC2)cc1,0,0.18183927,17974 -227242,N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.6587863,1084 -227255,Cc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1,0,0.4477815,4329 -227261,COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Cl)cc1,0,0.123540245,22016 -227264,CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1,0,0.23185119,14190 -227281,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1,0,0.10237066,22974 -227305,O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3C(=O)O)c([N+](=O)[O-])c2)CC1,0,0.16059548,19587 -227308,O=C(CSc1ccccc1)Nc1ccc(N2CCOCC2)c(F)c1,0,0.2546244,12556 -227312,NC(=O)C1CCCNC1,0,0.3120071,9158 -227318,Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl,0,0.4574465,4074 -227320,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nsnc2c1,0,0.46227294,3963 -227326,NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1,0,0.49297503,3291 -227351,CCCc1nnc(NC(=O)CCC(=O)NC2CC2)s1,0,0.17698382,18347 -227353,Cc1cc(OCC(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.1823399,17930 -227365,CN(C)c1ccc(CN(C(=O)c2ccccc2Br)C2CCS(=O)(=O)C2)cc1,0,0.2624934,12025 -227386,COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC,0,0.3702984,6703 -227401,Cn1ccnc1SCC(=O)Nc1cc(F)ccc1F,0,0.24208736,13425 -227415,COC(=O)c1cc(NC(=O)c2c(C)noc2C)ccc1N1CCOCC1,0,0.38722283,6124 -227417,CC(=O)N[C@@H](Cc1ccc(O)cc1)CN1C(N)=NC[C@@H]1CC(C)C,0,0.11718552,22344 -227437,COCCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12,0,0.43359306,4717 -227445,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSc1ccccc1,0,0.36284712,6995 -227463,O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1,0,0.11847872,22281 -227510,S=c1nc[nH]c2nc[nH]c12,0,0.19071156,17306 -227525,C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C,0,0.3063816,9432 -227534,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C,0,0.17963453,18136 -227547,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0,0.25234514,12714 -227550,CNC(=O)OCc1cccc(COC(=O)NC)n1,0,0.26722357,11720 -227608,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0,0.1688951,18958 -227621,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.28434587,10677 -227646,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C,0,0.5739442,1945 -227655,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,0,0.31185684,9164 -227702,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0,0.12421896,21983 -227707,CC(C)NCC(O)c1ccccc1Cl,0,0.3843508,6219 -227708,c1ccc2[nH]ccc2c1,0,0.3198996,8780 -227711,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.24846494,12974 -227724,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0,0.21235408,15653 -227731,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0,0.23369487,14044 -227748,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,0,0.19937272,16675 -227762,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,0,0.42819583,4870 -227764,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,0.17772305,18279 -227772,CO[C@H]1[C@@H](O)CC(OC2[C@@H](O)CC(OC3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CCC6C5CC(O)[C@]5(C)[C@H](C7=CC(=O)OC7)CCC65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,0,0.8947923,67 -227783,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN,0,0.3170846,8921 -227789,CCC(C(=O)NC(N)=O)c1ccccc1,0,0.21020731,15812 -227804,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,0,0.652116,1142 -227819,CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC,0,0.65967864,1079 -227880,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0,0.44342834,4450 -227884,NC1=NC(=O)N2CC12,0,0.15341365,20106 -227912,CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1,0,0.23952606,13585 -227924,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1,0,0.15317129,20126 -227939,CCOC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.19099462,17288 -227948,O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)C1CC1,0,0.34099331,7872 -228001,Cc1cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)no1,0,0.25108087,12790 -228018,COc1ccc(Cl)cc1S(=O)(=O)NCc1ccncc1,0,0.28788847,10452 -228084,CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1,0,0.31626394,8960 -228089,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C,0,0.2632088,11986 -228098,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NC1CCCCC1,0,0.2045968,16227 -228099,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1cccc(F)c1,0,0.31874987,8830 -228100,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1ccccc1,0,0.35178524,7406 -228111,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1ccc(F)cc1,0,0.32222104,8660 -228121,COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)cc1,0,0.150136,20338 -228141,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1cccc(C(F)(F)F)c1,0,0.12454565,21966 -228153,CC(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.19647358,16860 -228174,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1,0,0.18486696,17721 -228177,COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.17293224,18648 -228188,O=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3,0,0.32764345,8413 -228192,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.2821495,10817 -228196,CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1,1,0.35515803,7279 -228236,O=C(NC1CCCCC1)c1c(O)nc2sccn2c1=O,0,0.24633464,13122 -228249,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)Nc1cccc([N+](=O)[O-])c1,0,0.28583688,10582 -228255,Cc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1C,0,0.32662043,8453 -228261,Cc1ccccc1NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.26845196,11641 -228282,COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1,0,0.30087718,9736 -228286,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)cc1,0,0.1886225,17449 -228347,CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.37040198,6700 -228354,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)C2)c1ccco1,0,0.17994623,18113 -228356,COc1cccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)c1,0,0.2811325,10887 -228363,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1Br,0,0.43088832,4805 -228364,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2,0,0.084248066,23509 -228373,COCCn1ccc2c(OCC(=O)NCCc3ccccc3)cccc2c1=O,0,0.3005367,9753 -228375,Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1,0,0.4042465,5574 -228376,COCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O,0,0.16310129,19394 -228388,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccco2)o1,0,0.48884627,3387 -228399,CCOc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1,0,0.13755772,21191 -228415,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2cccc(F)c2)cs1,0,0.2867218,10526 -228432,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1cccs1,0,0.46019897,4014 -228442,O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc2c(c1)OCCO2,0,0.19897126,16702 -228468,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1,0,0.24565905,13175 -228472,CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)c(=O)n1N,0,0.18513206,17698 -228473,COc1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1OC,0,0.18724388,17552 -228477,O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.0847254,23499 -228491,COc1ccc(OC)c(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1,0,0.28718832,10493 -228511,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccccc1C(F)(F)F,0,0.14073914,20992 -228515,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc(F)cc1,0,0.10584036,22842 -228531,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1,0,0.3163218,8956 -228544,Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4=COCCO4)CC3)nc12,0,0.47985587,3575 -228548,COCCn1ccc2c(OCC(=O)Nc3cccc(NC(C)=O)c3)cccc2c1=O,0,0.30120626,9719 -228552,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1,0,0.27634114,11152 -228560,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1,0,0.27063823,11503 -228565,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.2206779,15044 -228574,COc1ccc(CNC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)cc1,0,0.55923426,2169 -228576,COc1ccccc1CNC(=O)CSc1ncc(C(=O)Nc2ccccc2)c(=O)n1C,0,0.14549953,20660 -228583,CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1,0,0.32349333,8596 -228602,Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCN3CCOCC3)s2)CC1=O,0,0.14615522,20615 -228614,CCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.1334691,21443 -228615,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.108235955,22740 -228619,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc(F)cc1,0,0.27589628,11189 -228636,CN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.2365876,13817 -228644,CC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.13482578,21365 -228653,CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.14192805,20907 -228658,O=c1[nH]cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)[nH]1,0,0.32853466,8370 -228670,Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.3048035,9517 -228672,Cc1cccn2cc(CNS(=O)(=O)c3ccc4ccccc4c3)nc12,0,0.42908025,4842 -228673,CCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1,0,0.1565186,19884 -228682,O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.2740756,11296 -228686,Cc1cccc2sc(N3CCN(C(=O)c4cccs4)CC3)nc12,0,0.40501314,5548 -228706,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1,0,0.2994405,9822 -228711,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(C)CC1,0,0.2785968,11021 -228723,O=C(NCCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.24603036,13145 -228728,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2ccco2)cc1OC,0,0.4001804,5697 -228744,CCOc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,0,0.22244787,14913 -228748,CC(NS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,0,0.21422204,15501 -228773,COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)[nH]c2=O)cc1,0,0.1301229,21664 -228777,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCCc1ccccc1,0,0.19623853,16875 -228797,COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O,0,0.30194527,9678 -228804,NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.15821709,19775 -228812,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.28055102,10916 -228825,O=C(c1cccc(Br)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.20811504,15961 -228831,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC,0,0.23596153,13862 -228834,O=C(NCC1CCCN1S(=O)(=O)c1ccccc1)C(=O)NC1CC1,0,0.4666025,3860 -228856,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1,0,0.21627884,15349 -228858,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCN1CCOCC1,0,0.1290493,21730 -228873,Cc1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c(=O)n1C,0,0.10341852,22943 -228874,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.25397635,12603 -228886,O=C(NCCc1ccccc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.32756677,8414 -228891,Cc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1,0,0.18308638,17872 -228896,Cc1ccc(-n2ccnc(SCC(=O)NC3CCCC3)c2=O)cc1F,0,0.2486201,12961 -228918,COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.28038147,10929 -228926,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.35013467,7488 -228931,CCOc1cccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12,0,0.75135493,479 -228941,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1,0,0.38824746,6098 -228943,COC(CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1)OC,0,0.5749792,1931 -228944,O=C1CC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21,0,0.3315144,8254 -228947,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccc(Br)cc1,0,0.15891005,19727 -228950,O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CC1,0,0.19319004,17103 -228955,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.15021504,20333 -228970,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.23262365,14134 -228973,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1OC,0,0.1411514,20965 -229025,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccco2)c1,0,0.6369724,1276 -229027,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1Cl,0,0.61609983,1486 -229045,Cc1ccc(C)c(S(=O)(=O)N(C)C2(C)CCS(=O)(=O)C2)c1,0,0.25389603,12615 -229068,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/c3ccccc3)CC2)cc1,0,0.17668132,18369 -229088,CC(=O)c1ccc(S(=O)(=O)NCCc2cn3ccc(C)cc3n2)cc1,0,0.30757952,9374 -229101,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,0,0.33044103,8283 -229107,COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1,0,0.1654678,19220 -229118,Nc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1,0,0.15727769,19831 -229138,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1F,0,0.24613495,13139 -229146,CCc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,0,0.6456691,1192 -229150,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1c(F)cccc1F,0,0.28692523,10511 -229168,Cc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1,0,0.31536803,8998 -229170,CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.27853382,11025 -229197,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1F,0,0.10906449,22701 -229201,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21,0,0.24907507,12923 -229206,O=C(NCCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.1355797,21318 -229217,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)c(C)c1,0,0.20632443,16106 -229220,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCc2ccccc2)cc1,0,0.3489919,7536 -229222,O=C(NCc1ccccn1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.21315235,15593 -229223,Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1,0,0.15457547,20022 -229225,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.13490598,21359 -229234,CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc(C)cs3)nc1=O)CCCC2,0,0.13580282,21302 -229237,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccc(Br)cc1,0,0.2946777,10068 -229242,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1,0,0.1871508,17561 -229257,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1,0,0.14579672,20638 -229259,COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,1,0.14214744,20891 -229272,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2,0,0.19333632,17092 -229277,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(C)cc1,0,0.6787666,919 -229280,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1,0,0.553852,2260 -229294,Cc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1,0,0.25645134,12422 -229301,COc1ccccc1CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.62326986,1411 -229309,CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1,0,0.39666462,5812 -229315,COc1cccc(N2CC(NC(=O)C(=O)c3c[nH]c4ccccc34)CC2=O)c1,0,0.40275228,5616 -229328,COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1,0,0.14789669,20493 -229335,O=C(NCCc1nnc2ccc(N3CCCC3)nn12)c1ccccc1,0,0.13969871,21046 -229336,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2C)c2ccccc21,0,0.17453276,18530 -229347,CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,0,0.44471556,4417 -229352,Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(F)c1,0,0.1893962,17393 -229360,O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.2854113,10610 -229397,COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,0,0.8116158,251 -229418,Cc1ccc(SCC(=O)Nc2nnc(-c3ccco3)o2)cc1,0,0.21598138,15370 -229445,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1,0,0.2150107,15438 -229448,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1,0,0.18784697,17507 -229451,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,0,0.23350695,14062 -229457,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccccc1,0,0.20246923,16414 -229496,Cn1cc(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,0,0.20603524,16129 -229502,COc1ccc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)c(OC)c1,0,0.227634,14501 -229512,COc1cccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c1,0,0.32585645,8493 -229530,Cc1cc(F)ccc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.21879566,15172 -229533,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.20864718,15927 -229548,Cc1ccc(CNC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1,0,0.25091004,12800 -229565,CCOC(=O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1,0,0.15802415,19788 -229570,CCOc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.13892815,21098 -229586,CC1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1,0,0.23632172,13835 -229599,CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)[nH]c3c2CCC3)n1,0,0.18388407,17816 -229605,COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1,0,0.17459726,18527 -229652,CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,0,0.1417868,20917 -229657,Cc1cccn2c(=O)nc(SCC(=O)NCCc3ccccc3)nc12,0,0.216042,15362 -229666,COc1ccccc1NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.27964592,10980 -229680,Cc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.13939312,21069 -229686,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n12,0,0.10427595,22910 -229691,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.21428667,15494 -229706,O=C(NCCS(=O)(=O)NCc1ccccc1)c1ccccc1,0,0.32863337,8359 -229712,COc1ccc(F)cc1S(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.35739344,7188 -229723,Cc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1,0,0.22113264,15013 -229746,CC(C)c1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.105985805,22838 -229751,O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1,0,0.31393102,9071 -229806,COc1ccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)cc1,0,0.24549712,13190 -229822,CC(C(=O)Nc1ccc(N(C)C)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.28894696,10392 -229838,COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)c1,0,0.40385383,5581 -229850,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1,0,0.45386052,4155 -229864,O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.5643492,2088 -229871,CC1CCN(C(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)CC1,0,0.1221575,22104 -229881,Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)nc(=O)n2c1,0,0.27028313,11524 -229883,Cc1ccn2c(=O)nc(SCC(=O)N3CCCC3)nc2c1,0,0.21293671,15609 -229886,Cc1ccc(CNC(=O)CSc2nc(=O)n3ccccc3n2)cc1,0,0.25488263,12531 -229930,COc1cccc(N2CC(C(=O)NCc3n[nH]c(=O)c4ccccc34)CC2=O)c1,0,0.21445967,15483 -229932,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1,0,0.16119488,19549 -229938,CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1,0,0.17664167,18372 -229955,COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccccc2)CC3)cc1,1,0.24004345,13555 -229960,CS(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0,0.35682794,7208 -229974,CC1(C)Cc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C#N)C(C)(C)N1,0,0.7840688,342 -229992,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc(=O)n2c1,0,0.19521815,16945 -230012,COc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.14498734,20697 -230044,CCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.11462791,22470 -230045,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncccn1,0,0.11409694,22494 -230055,Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1,0,0.34935886,7520 -230085,CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccs3)C2)cc1,0,0.16537835,19234 -230126,CC1(C)CC(=O)C=C(NC2CCCCC2)C1,0,0.20558238,16153 -230137,Cc1ccc(O)c(CNCCNCc2cc(C)ccc2O)c1,0,0.52048963,2771 -230145,CN(CCO)c1ccc(C(C(=O)c2ccccc2)c2ccc(N(C)CCO)cc2)cc1,0,0.42026967,5117 -230159,O=[N+]([O-])c1ccc(OCn2cncn2)cc1,0,0.22746171,14520 -230166,Cc1c[n+]([O-])ccc1Oc1ccc([N+](=O)[O-])cc1,0,0.28638113,10542 -230167,CC1(C)C(=O)NC(=O)N1Cc1ccccc1,0,0.23914438,13620 -230190,Cc1cc(C)n(C(C)Sc2ccccc2)n1,0,0.2575649,12332 -230202,CCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1,0,0.37805015,6430 -230205,Cc1ccc(C(O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.6139629,1515 -230224,O=C(Nc1cccc2ccccc12)NC1CCCCC1O,0,0.22676167,14587 -230237,Cc1cc(NC(=O)c2cccc(Br)c2)n[nH]1,0,0.35018086,7485 -230246,CC1CC(C)(C)CC(=O)C1C(=O)c1ccccc1,0,0.22253183,14905 -230259,O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.1840083,17806 -230277,Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1,0,0.42985895,4823 -230279,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CC3,0,0.315112,9016 -230281,COc1ccc(C)cc1S(=O)(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,0,0.40157032,5654 -230318,Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1,0,0.4079901,5467 -230319,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2Cl)c1N,0,0.3731228,6600 -230340,Cn1cc(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c1=O,0,0.039734956,23966 -230348,COc1ccccc1-c1ccc(SCC(=O)NC2CCCC2)nn1,0,0.19580911,16906 -230349,COc1ccc(CCNc2oc(COc3ccccc3Cl)nc2C#N)cc1OC,0,0.52571857,2694 -230391,CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C(C)(C)N1,0,0.4907306,3333 -230392,COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.28494,10637 -230397,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccc2c(c1)OCO2,0,0.188295,17472 -230398,O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1ccco1,0,0.18352394,17841 -230403,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])cc1,0,0.24754018,13034 -230411,Cc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07548019,23697 -230414,Cc1csc(NC(=O)CSc2ncnc3ccccc23)n1,0,0.3038056,9559 -230417,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1C,0,0.27006006,11545 -230439,Cc1cccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.18275559,17896 -230449,CC(=O)Nc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)c1,0,0.18144204,18002 -230453,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1OC,0,0.17804293,18261 -230454,O=C(NCCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.2812226,10879 -230456,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1OC,0,0.3826046,6280 -230465,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1,0,0.22333492,14846 -230470,Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C,0,0.4358449,4647 -230471,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc(C)c1C,0,0.2905516,10292 -230489,Cc1ccc(CNC(=O)C(=O)NCC2OCCCN2S(=O)(=O)c2cccs2)cc1,0,0.28770047,10462 -230499,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(F)cc2)c(OC)c1,0,0.25519016,12509 -230501,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCc2ccccc2)CC3)cc1,0,0.23056719,14276 -230514,O=C1Cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc3c2N1CCC3,0,0.26098955,12117 -230541,CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1,0,0.20339333,16324 -230543,COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2=O)cc1,0,0.14394154,20780 -230565,CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c([nH]c3ccccc32)c1=O,0,0.38292515,6267 -230566,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c([nH]c3ccccc32)c1=O,0,0.38951734,6062 -230567,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2c([nH]c3ccccc32)c1=O,0,0.35789257,7165 -230570,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc(F)cc1,0,0.13862208,21121 -230571,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCC1CCCO1,0,0.13211706,21533 -230591,Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CCCC2)c1,0,0.26353288,11962 -230594,CCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,1,0.25288382,12677 -230603,O=C(NCc1ccccc1F)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.48135886,3551 -230610,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1C(F)(F)F,0,0.1410037,20978 -230620,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)N1CCOCC1,0,0.1296375,21690 -230622,CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2)c2ccccc21)C(C)C,0,0.21657106,15324 -230640,COc1ccccc1NC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.16413987,19328 -230654,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1,0,0.28695554,10509 -230671,COc1cccc(C(=O)NCCS(=O)(=O)NCCCc2ccccc2)c1,0,0.20387793,16284 -230678,CC1CCCCC1NS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2,0,0.13903113,21093 -230684,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O,0,0.17967784,18132 -230690,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccco1,0,0.1768333,18355 -230692,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.14582291,20633 -230693,CSc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.24370073,13319 -230715,Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.39337444,5920 -230741,COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccco3)CC2)cc1,0,0.10626531,22820 -230742,COc1ccccc1-c1ccc2nnc(SCC(=O)N3CCCC3)n2n1,0,0.19069116,17309 -230746,Cc1ccc(NC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1,0,0.12024313,22206 -230762,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1OC,0,0.2778735,11057 -230765,Cc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.21835615,15206 -230768,COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1,0,0.19202398,17206 -230772,Cc1c(C)n2c(SCC(=O)N3CCCCC3)nnc2[nH]c1=O,0,0.109581955,22676 -230785,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.17098275,18801 -230800,O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1cccc(F)c1,0,0.21730235,15279 -230833,CN1C(=O)CC(c2ccccc2)CC1=O,0,0.26372218,11948 -230873,COc1cccc(N2CC(NC(=O)c3cccc4ccccc34)CC2=O)c1,0,0.48695657,3421 -230875,O=C1CC(NS(=O)(=O)c2ccc3ccccc3c2)CN1c1ccccc1,0,0.34269133,7795 -230880,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1,0,0.55390424,2258 -230891,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccccc1Cl,0,0.19673963,16837 -230897,Cc1sc(NC(=O)C2=COCCO2)c(C(N)=O)c1C,0,0.40124398,5668 -230899,Cc1ccc2nc3n(c2c1)CCCN3,0,0.3414734,7852 -230906,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1cccs1,0,0.14272705,20864 -230913,CN(C)c1ccc(CCN2CCOCC2)cc1,0,0.27426553,11281 -230922,Cc1ccc(N2CC(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1C,0,0.35176224,7409 -230926,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.10638719,22814 -230930,Clc1cc(NCc2ccccc2)ncn1,0,0.3127343,9124 -230988,COc1ccccc1-n1ccnc(SCC(=O)NC2CCCCC2)c1=O,0,0.23148431,14214 -230989,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(OC)c1,0,0.29862016,9857 -230995,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(F)cc1F,0,0.47532156,3656 -231029,Cc1cccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,0,0.36104232,7047 -231031,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1,0,0.24167356,13456 -231057,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CS(=O)(=O)C2,0,0.35592723,7251 -231060,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccco3)nc12,0,0.2657357,11817 -231063,CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.20724335,16028 -231069,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1,0,0.1582259,19772 -231071,COc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc(OC)c1OC,0,0.2146388,15466 -231088,COc1cc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc(OC)c1,0,0.126723,21850 -231093,O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1,0,0.16884002,18960 -231131,Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccccc2C)cc1,1,0.72611654,614 -231136,COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1,0,0.2575692,12330 -231183,Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n(N)c1=O,0,0.16027135,19617 -231188,Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(F)c(F)c2)CS(=O)(=O)C3)cc1,0,0.3803034,6352 -231189,Cc1ccc2nc(SCC(=O)N3CCCC3)nc(=O)n2c1,0,0.20559984,16151 -231210,Cc1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCN(C)CC2)cc1,0,0.20899694,15904 -231219,Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl,0,0.17323323,18628 -231229,CC(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.11433017,22483 -231240,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C1CC1,0,0.34277746,7791 -231245,CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2,0,0.13339035,21450 -231254,O=C(NCCS(=O)(=O)N1CCCCC1)c1ccccc1,0,0.24930555,12908 -231262,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCOCC4)nn23)cc1,0,0.077424996,23659 -231267,COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1OC,0,0.18330997,17854 -231288,COc1ccc(N2CC(NC(=O)c3ccc4ccccc4c3)CC2=O)cc1OC,0,0.4834261,3502 -231301,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.28114042,10885 -231314,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C(=O)c1c[nH]c2ccccc12,0,0.23429869,13990 -231315,CCc1nc(SCC(=O)Nc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.12282515,22056 -231322,Cc1ccn2c(=O)c(NC(=O)c3cccc4ccccc34)c(C)nc2c1,0,0.5618128,2126 -231349,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3o1)CS(=O)(=O)C2,0,0.48314145,3509 -231361,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1,0,0.48949665,3368 -231376,Cc1ccc(S(=O)(=O)N2CCN=C2SC(C)c2ccccc2)cc1,0,0.3986117,5751 -231379,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1nccs1,0,0.16522443,19246 -231387,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C,0,0.18229724,17932 -231405,COC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(F)cc2)CC1,0,0.21130934,15725 -231412,COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)c(OC)c1,0,0.14142793,20939 -231441,O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.3168008,8930 -231461,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)c([N+](=O)[O-])c1,0,0.23275605,14120 -231467,Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.2829221,10769 -231472,COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc(C)c2)cc1,0,0.3101885,9239 -231483,Cc1cccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1,0,0.25898898,12243 -231498,COc1ccc(NC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)cc1,1,0.7805821,351 -231499,Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1[N+](=O)[O-],0,0.41366678,5296 -231511,CCc1ccc(-c2ccc3nnc(SCC(=O)NCC4CCCO4)n3n2)cc1,0,0.12524307,21939 -231524,COc1ccc(C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c(OC)c1,0,0.3999914,5701 -231544,Cc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C,1,0.6948806,802 -231551,COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)cc1,0,0.46176726,3979 -231556,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2,0,0.2688954,11621 -231558,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.18963335,17370 -231571,CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1,0,0.16159362,19523 -231603,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccco1,0,0.21063267,15778 -231604,CCc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1,0,0.089578904,23379 -231624,CC(NS(=O)(=O)CCNC(=O)c1ccccc1)c1ccccc1,0,0.30443466,9534 -231625,Cc1ccnc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.27622297,11163 -231630,Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C)cc3)c2)cc1,0,0.74752533,499 -231638,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc([N+](=O)[O-])c1,0,0.37530094,6524 -231642,Cc1ccc2nc(SCC(=O)NCCc3ccccc3)nc(=O)n2c1,0,0.20450564,16232 -231645,O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccco1,0,0.16769026,19054 -231649,COc1ccc(C(CNC(=O)C(=O)NC2CCCC2)N2CCN(C)CC2)cc1,0,0.1303577,21645 -231652,Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1ccc(Br)o1,0,0.28801507,10447 -231663,O=C(CSc1nccn1Cc1ccc(F)cc1)NC1CCCC1,0,0.22430693,14754 -231674,Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc12,0,0.27851716,11026 -231680,Cc1cc(NC(=O)CSc2nc(C)c(C)c(=O)[nH]2)no1,0,0.15157577,20248 -231702,COc1ccc(/C=C/C(=O)O)cc1O,0,0.49854946,3186 -231717,Cc1nccc2c1[nH]c1ccc(Br)cc12,0,0.6446756,1200 -231729,Cc1ccc(N2CC(C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)CC2=O)cc1,0,0.30194706,9677 -231737,CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NCc1ccccc1,0,0.15064347,20313 -231743,COc1ccc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(OC)c1,0,0.2083581,15948 -231748,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1CC,0,0.1704261,18841 -231749,CCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1,1,0.5995916,1660 -231756,COc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1OCC(C)C,0,0.11751877,22325 -231760,COc1ccc(Cl)cc1C(=O)NCC(=O)OCc1ccccc1,0,0.15677527,19871 -231765,Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.18346393,17845 -231773,COc1cc(/C=C2\SC(=S)N(CCCCC(=O)O)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.24332602,13345 -231779,CCC(C(=O)OCC(=O)NC(=O)c1ccccc1)c1ccccc1,0,0.28437248,10672 -231793,CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.09843502,23134 -231805,O=C(CCC(=O)c1cccs1)NNC(=O)c1ccccc1O,0,0.39493948,5876 -231807,N#CC1(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1,0,0.11413068,22493 -231809,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc(F)cc1,0,0.3675035,6808 -231813,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1,0,0.18503699,17705 -231821,O=C(COC(=O)Cc1ccccc1F)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.11485024,22459 -231827,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.1602235,19621 -231830,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Br)cc1,0,0.2157884,15385 -231841,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc(F)cc1,0,0.19761181,16788 -231843,COc1cccc(NCc2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2C2CCCCC2)c1,0,0.14308418,20839 -231845,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(F)cc1,0,0.18909791,17416 -231848,Cc1ccc(C(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1[N+](=O)[O-],0,0.20736916,16021 -231856,O=C(O)COc1ccc(Cl)cc1Cl,0,0.2057581,16145 -231859,Cc1c(N)cccc1Cl,0,0.29984298,9798 -231873,CC1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,0,0.26492885,11877 -231881,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.17888914,18191 -231885,O=C(COC(=O)Cc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1,0,0.13053828,21633 -231901,CC1CCC(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)CC1,0,0.18053962,18070 -231920,CCCCNC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.1445624,20725 -231927,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nncs1,0,0.114809595,22462 -231934,O=C(Nc1ncccc1O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.34698156,7601 -231939,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.13274203,21491 -231948,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(-n2cccc2)c1,0,0.2229956,14871 -231949,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,0,0.13015419,21661 -231955,CCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.36350897,6966 -231957,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCC1CCCO1)n2CC,0,0.14719875,20552 -231963,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1,0,0.16850473,18987 -231978,Cc1ccc(NC(=O)CSCC(=O)Nc2nnc(C)s2)cc1,0,0.13761146,21185 -231979,COc1ccc(NC(C)=O)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.22828873,14457 -231986,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.18272111,17902 -231987,COc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1,0,0.13935123,21073 -232012,CCCCN(C(=O)c1[nH]c(C)c(C(=O)OCC)c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.20241182,16418 -232033,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.19428982,17019 -232043,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.26508206,11865 -232045,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.23484324,13945 -232046,COc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25753456,12334 -232060,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.19991708,16617 -232066,CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C,0,0.245521,13186 -232096,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CSC4(C)CCC(=O)N34)CC2)c1C,0,0.08927211,23391 -232102,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1=COCCO1,0,0.21311888,15594 -232108,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.31733233,8902 -232111,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1C,0,0.25683525,12391 -232113,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c1,0,0.20278688,16382 -232114,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccncc3)c2)cc1F,0,0.35757586,7179 -232135,CCCCc1nnc(NC(=O)c2oc3ccccc3c2C)s1,0,0.47071245,3764 -232137,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16031396,19611 -232145,CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1,0,0.17704156,18337 -232155,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.14726897,20545 -232166,CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1,0,0.1288392,21745 -232189,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C(\N)c2ccccc2)cc1,0,0.370657,6679 -232207,COc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F,0,0.4197889,5127 -232214,CCc1noc(C)c1C(=O)OCC(=O)Nc1c(F)cccc1F,0,0.24678904,13085 -232225,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.15608637,19919 -232242,CC1CC1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.2155998,15398 -232243,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)N2CCCC2=O)c1Cl,0,0.22614712,14635 -232255,COc1ccc(-c2cc(C(=O)N3CCC3)c3ccccc3n2)cc1OC,0,0.7095605,706 -232262,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ncccc2O)c1,0,0.2962062,9992 -232270,O=C(Nc1ccccc1N1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2825231,10792 -232273,CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)C1CCS(=O)(=O)C1,0,0.14240366,20878 -232291,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.19087186,17300 -232293,Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3cccc(OC(F)F)c3)oc(C)c12,0,0.12884086,21744 -232302,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccccc2)c1,0,0.3847219,6201 -232324,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccccc1F,0,0.3172747,8908 -232352,CC(NC(=O)CCNC(=O)c1ccco1)c1ccccc1,0,0.11662253,22371 -232374,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,0,0.20626363,16112 -232393,Nc1nnc(SCC(=O)NCCNC(=O)CSc2nnc(N)s2)s1,0,0.107937664,22756 -232397,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc2ccccc2c1,0,0.30011392,9782 -232410,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.116696924,22368 -232418,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1,0,0.30569568,9466 -232421,O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.19658011,16851 -232424,Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnnn3-c3ccccc3)oc(C)c12,0,0.16861896,18976 -232440,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2cccs2)c1,0,0.12664366,21858 -232447,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)OC(C)C(=O)N1CCOCC1,0,0.12985969,21679 -232452,O=C1CCC(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)=NN1,0,0.23580399,13867 -232453,O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc(Cl)cc1Cl,0,0.31207046,9155 -232454,Cc1csc(=O)n1CCC(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,0,0.12910628,21726 -232457,CN(C(=O)Cc1csc(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3840709,6229 -232471,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.19167556,17224 -232480,Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)c(=O)n(-c2ccccc2)n1C,0,0.12871057,21755 -232493,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)c(OC)c1,0,0.18930838,17401 -232549,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCCOc1cccc(Cl)c1,0,0.28453153,10661 -232550,CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.16133209,19539 -232556,O=C(COC(=O)c1ccc(Cl)nc1)Nc1nnc(-c2ccccc2)o1,0,0.2010476,16525 -232560,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2F)CC1,0,0.35903236,7125 -232576,Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.21816231,15220 -232577,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1C,0,0.19609703,16886 -232587,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1CCc1ccccc1,0,0.25384906,12617 -232607,CC1(C)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2)C1=O,0,0.1701759,18858 -232618,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.20633079,16105 -232641,O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.24074066,13516 -232647,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCCC2)cc1,0,0.32491416,8526 -232663,CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.15171193,20237 -232670,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)C1,0,0.06510736,23847 -232693,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cn2ccccc2n1,0,0.34557518,7653 -232703,C=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1,0,0.3437412,7749 -232704,COC(=O)c1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C,0,0.18584101,17645 -232716,Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccc(F)cc4)CC3)c2c1C,0,0.17941697,18158 -232728,Cc1ccccc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1,0,0.18425746,17783 -232772,O=S(=O)(c1cccc(Br)c1)N1CCN(C(=S)NCC2CCCO2)CC1,0,0.13437788,21403 -232774,COc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.25409183,12594 -232782,Cc1c(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.2982541,9875 -232803,COc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.13161953,21562 -232806,CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.26286936,12008 -232810,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.23168367,14202 -232832,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.1260296,21892 -232936,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.093862005,23274 -232957,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1nc2c(F)cc(F)cc2s1,0,0.19508997,16954 -232967,CCc1noc(C)c1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.31751123,8891 -232968,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)cc1,0,0.29883778,9849 -233005,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)c(F)c1,0,0.17429069,18548 -233029,Cc1ccc(SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.11732571,22338 -233056,Cc1ccc(Cl)c(NC(=O)COC(=O)C2CCC2)c1Cl,0,0.23719393,13768 -233063,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.22472265,14719 -233065,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC,0,0.10767,22767 -233068,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.17397441,18571 -233081,COc1ccc2oc(C(=O)OCC(=O)NC(C)(C#N)C3CC3)c(C)c2c1,0,0.26576546,11815 -233086,Cc1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)o1,0,0.2781971,11040 -233122,Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1,0,0.13470483,21376 -233126,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13957207,21054 -233141,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1,0,0.17015839,18862 -233145,CC(C)(C)c1ccccc1NC(=O)C1=COCCO1,0,0.24697702,13074 -233147,COc1ccc2oc(C(=O)OCC(=O)N3CCCC3=O)c(C)c2c1,0,0.2369184,13794 -233154,O=C(COC(=O)c1ccccc1-n1cnnn1)c1ccc(F)c(F)c1,0,0.22908886,14381 -233175,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1,0,0.1726072,18672 -233199,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1OCc1ccc(F)cc1,0,0.30185103,9683 -233217,Cc1cc(C)c(-c2csc(NC(=O)C3=COCCO3)n2)c(C)c1,0,0.53291327,2594 -233221,O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc[nH]1,0,0.2626141,12021 -233226,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCCC3)c2)CC1,1,0.4255291,4945 -233230,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.4551284,4121 -233232,CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.23054656,14278 -233233,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.23385982,14030 -233246,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc([N+](=O)[O-])s1,1,0.67173785,988 -233265,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC1,0,0.14115636,20964 -233279,COc1cccc(CNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1,0,0.32683438,8444 -233290,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1OCC,0,0.13514349,21345 -233303,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1N1CCCCC1,0,0.2970928,9945 -233304,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccc(F)c1,0,0.16153125,19526 -233306,COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1,0,0.33442092,8133 -233312,O=C(Nc1ccccc1OC(F)F)C1CC(=O)N(Cc2ccccc2)C1,0,0.2184511,15194 -233314,CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cccc(Br)c1,0,0.24114773,13492 -233329,Cc1c(C(=O)OCC(=O)N2CC(C)CC(C)C2)oc2ccccc12,0,0.17600113,18434 -233330,O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.23465462,13961 -233340,CC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1,0,0.17652074,18387 -233354,CC1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1,0,0.12763737,21803 -233355,COc1ccccc1C(=O)NCCC(=O)NNC(=O)C1COc2ccccc2O1,0,0.162286,19471 -233363,COc1cccc(NC(=O)C(OC(=O)c2cnc(C)cn2)c2ccccc2)c1,0,0.35480905,7301 -233364,Cc1c(C(=O)OCC(=O)NCc2ccccc2)oc2ccccc12,0,0.3254852,8512 -233367,COc1cccc(CNC(=O)CSCC(=O)Nc2cc(C)on2)c1,0,0.12525427,21936 -233377,N#Cc1ccccc1OCC(=O)NCCNC(=O)COc1ccccc1C#N,0,0.1941447,17030 -233404,CC(C)NC(=O)CSc1ccccc1C(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.11597865,22411 -233412,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NNC(=O)c1ccccc1,0,0.3009735,9731 -233430,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cn3)c2)cc1,0,0.5180725,2816 -233439,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.09395469,23269 -233446,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2)CC1,0,0.04572623,23953 -233460,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C(C)=O)CC1,0,0.13324365,21459 -233462,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1,0,0.2212338,15004 -233482,COc1ccc(CC(=O)N(C)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.20780867,15985 -233489,CC(C)CN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26866814,11631 -233496,Cc1cc(C)n(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)n1,0,0.16908059,18947 -233506,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.2819866,10835 -233510,COc1ccccc1C(CNC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)N1CCCC1,0,0.24325247,13348 -233522,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24638112,13119 -233531,COc1ccc(CC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.10904345,22703 -233535,COc1cccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.6401939,1243 -233539,CC(OC(=O)CCC1CCCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.19255355,17153 -233544,Cc1ccc(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1,0,0.09304959,23293 -233548,COc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c(OC)c1,0,0.4976351,3203 -233561,CN(C(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccccc1,0,0.1923311,17173 -233577,COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1,0,0.12524986,21937 -233582,COc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.2101963,15813 -233599,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3nn2CCC(N)=O)cc1,0,0.25947925,12199 -233608,Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.17137894,18777 -233628,O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCOCC1,0,0.18001416,18110 -233629,COc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1,0,0.15770891,19807 -233634,COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC,0,0.4221914,5054 -233663,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc1,0,0.20685543,16061 -233664,CC1CC1C(=O)OCC(=O)NNC(=O)COc1ccc(Br)cc1,0,0.20146178,16493 -233667,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1,0,0.10536072,22862 -233668,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.1410625,20972 -233673,Cc1ccc(OCCC(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.23653471,13820 -233675,Cc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)c2ccccc2NCCO)cc1,0,0.16488141,19264 -233681,CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1,0,0.14185698,20914 -233682,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1,0,0.2047309,16219 -233699,Cc1nnc(SCC(=O)Nc2cccnc2Cl)s1,0,0.18061802,18061 -233720,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O,0,0.15226914,20195 -233727,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1,0,0.24979049,12877 -233746,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1,0,0.25335404,12646 -233756,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.19998182,16612 -233768,Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1,0,0.2587223,12262 -233769,CCCCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.21352802,15567 -233795,O=C(Nc1ccccc1N1CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2825231,10793 -233801,COCCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1,0,0.17290287,18651 -233819,CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)NC1C,0,0.10461161,22891 -233827,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)CC1,0,0.14011328,21020 -233829,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11698615,22354 -233835,CC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.36068138,7068 -233836,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O,0,0.3603076,7081 -233842,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O,0,0.27369148,11312 -233864,COc1ccccc1C(=O)NCCC(=O)NC(C)CCc1ccccc1,0,0.18176068,17984 -233869,O=C(COc1ccccc1)Nc1ccccc1C(=O)NC1CC1,0,0.17053491,18836 -233877,CCCCN(C(=O)c1c(C)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.116096556,22403 -233927,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1[N+](=O)[O-],0,0.31168813,9174 -233944,Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C,0,0.20365821,16306 -233949,CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.071900904,23753 -233960,NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2[n+]1[O-],0,0.35797387,7162 -233966,COc1ccccc1C(=O)COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1,0,0.18060426,18063 -233975,Cc1ccc(C)c(NC(=O)COC(=O)Cn2c(C)csc2=O)c1,0,0.19417508,17026 -233990,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)[nH]c1=O,0,0.14259812,20869 -234007,O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1=COCCO1,0,0.354285,7320 -234012,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O,0,0.38605806,6157 -234032,O=C(COC(=O)Cc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.1554373,19972 -234041,CCCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)CCC(C)C3)c(=O)[nH]c1=O,0,0.2813709,10868 -234060,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1,0,0.27456188,11270 -234065,CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1,0,0.21440795,15485 -234074,Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1,0,0.1118852,22588 -234082,CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1,0,0.23072924,14266 -234135,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1,0,0.20354155,16312 -234150,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1,0,0.17870896,18206 -234170,CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1,0,0.18057208,18067 -234181,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCCO2,0,0.30661622,9417 -234187,CC1CCC(NC(=O)C2COc3ccccc3O2)CC1,0,0.2594466,12208 -234195,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1,0,0.1678964,19039 -234198,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.2115449,15707 -234203,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)nc1,0,0.37520176,6529 -234209,Cc1cccc(C)c1NC(=O)CNC(=O)CCCc1c[nH]c2ccccc12,0,0.30621707,9444 -234213,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)c1,0,0.24684446,13081 -234232,CC(OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1,0,0.16030261,19613 -234242,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C(C)Oc2cccc(Cl)c2)CC1,0,0.27313307,11350 -234246,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Cl,0,0.20642674,16097 -234249,CCCCCN(C(=O)CCC(=O)OCCOc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.19545414,16932 -234277,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1,0,0.15833637,19760 -234287,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1nccs1)C2=O,0,0.14100099,20979 -234291,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Cl)cccc1C(F)(F)F,0,0.27526054,11232 -234292,CCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31796545,8864 -234300,CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C1CCS(=O)(=O)C1,0,0.11750981,22326 -234303,O=C(NCCCc1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1,0,0.29815668,9880 -234313,COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,0,0.20512776,16186 -234315,Cc1cccc(C)c1NC(=O)CNC(=O)Cc1c[nH]c2ccccc12,0,0.31377333,9081 -234337,CCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OCC,0,0.17611071,18422 -234342,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,0,0.29416153,10100 -234344,CC(C)CCN1C(=O)c2ccc(C(=O)N3CCCCC3)cc2C1=O,0,0.20510748,16188 -234352,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccn1C,0,0.15747884,19819 -234361,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NC1CCCCC1C,0,0.13508582,21350 -234370,CC1CCC(NC(=O)c2cc3c(s2)CCCC3)CC1,0,0.33348966,8165 -234381,COc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3cc(C)on3)n2)cc1OC,0,0.1992232,16686 -234383,COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)c2c1,0,0.2500404,12861 -234393,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,0,0.42372647,4991 -234413,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1,0,0.12167134,22129 -234414,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccncc2)c1,0,0.20414248,16264 -234430,Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(F)cc3F)nc2n1,0,0.25158873,12760 -234439,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.19791152,16769 -234447,O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.18731454,17545 -234453,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.14563204,20650 -234478,CCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11370663,22512 -234480,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1,0,0.116292335,22389 -234481,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.13766503,21181 -234488,O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)c(F)c1F,0,0.09720738,23171 -234490,COc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)c(OC)c1,0,0.22348927,14825 -234491,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1,0,0.12698522,21838 -234501,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(OC)c(OC)c1,0,0.14485523,20709 -234513,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(Cl)cn1,0,0.37803563,6431 -234514,O=C(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)Nc1ccc(F)c(F)c1,0,0.09895464,23119 -234526,O=C(COC(=O)c1cnccn1)Nc1ncc(Cl)cc1Cl,0,0.18683039,17578 -234531,Cc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C,0,0.20440085,16243 -234535,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.20933884,15882 -234551,COCCN(C(=O)COC(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13106161,21595 -234565,O=C(COC(=O)Cc1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.12821534,21775 -234568,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1,0,0.28222698,10813 -234574,Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1C,0,0.43761545,4600 -234577,O=C(NNC(=O)c1ccc(Cl)s1)c1csc(N2CCOCC2)n1,0,0.31358975,9092 -234582,CC(NC(=O)CSC(=S)N1CCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.1542282,20046 -234607,Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)oc2c(Cl)cccc12,0,0.2192229,15145 -234610,O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.11019561,22644 -234612,COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1,0,0.11425749,22489 -234614,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.26013178,12163 -234616,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccccc2)cc1OCC,0,0.27087468,11495 -234621,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1,0,0.43178383,4776 -234622,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1=COCCO1,0,0.32851508,8371 -234637,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CC2)C1=O,0,0.17837185,18230 -234651,Cc1ccccc1SCC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21677344,15315 -234652,COc1cccc(NC(=O)CN(C)C(=O)c2oc3c(ccc4ccccc43)c2C)c1,0,0.4348024,4682 -234656,CCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.24319717,13357 -234662,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1,0,0.36825645,6784 -234669,O=C(COc1ccc(F)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1,0,0.26820683,11653 -234684,O=C(NCc1ccccc1F)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.15186423,20224 -234697,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.27746466,11088 -234705,COCCNc1nnc(SCC(=O)NC(=O)c2ccccc2)s1,0,0.17770647,18282 -234713,N#Cc1ccccc1OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.2527095,12692 -234719,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1,0,0.5361957,2544 -234733,COc1ccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1,0,0.44742736,4338 -234734,COc1cccc(NC(=O)CN(C)C(=O)Cn2cnc3ccccc3c2=O)c1,0,0.18097495,18036 -234738,CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OC)c2)CC1,0,0.12989703,21676 -234746,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)cc1,0,0.19951153,16659 -234752,Cc1ccccc1C(=O)NCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.13610673,21283 -234775,N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1,0,0.21226734,15661 -234789,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.20444673,16236 -234794,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)N(C)C)cc1,0,0.30596006,9457 -234798,CSc1ccccc1NC(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1,0,0.15774488,19806 -234830,Cc1ccc(NC(=O)C(C)OC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.23745662,13747 -234838,CCc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,0,0.25568825,12478 -234839,CCN(Cc1ccccc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.28025693,10941 -234840,CSc1ncccc1C(=O)NCC(c1cccs1)N1CCOCC1,0,0.14727603,20544 -234851,COc1ccc2oc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)c(C)c2c1,0,0.25800723,12305 -234860,O=C(COC(=O)c1ccc(O)cc1O)Nc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.2993568,9828 -234872,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Br)o1,0,0.078359224,23637 -234875,CC(OC(=O)COc1ccc(Nc2ccccc2)cc1)C(=O)N(C)c1ccccc1,0,0.20099646,16531 -234880,CC(C)CN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13422866,21407 -234894,O=C(CN1C(=O)C2CC=CCC2C1=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.093739256,23279 -234897,Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1,0,0.12072804,22184 -234917,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.22774918,14496 -234920,CC(NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1,0,0.1871464,17562 -234925,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCC3=O)CC2)cc1C,0,0.10803234,22753 -234943,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1F,0,0.38932326,6069 -234969,COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.19114609,17268 -234973,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.23288989,14112 -234975,COc1ccccc1CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.16650173,19148 -234976,O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccccc1,0,0.20403314,16275 -234985,CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.097495236,23163 -235002,COCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2540592,12598 -235004,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1NCCO,0,0.23539485,13899 -235007,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1,0,0.1418135,20916 -235009,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)N(C)c1ccccc1,0,0.06594185,23832 -235021,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31649238,8943 -235022,CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1,0,0.17194667,18730 -235026,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.31301728,9112 -235042,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cn1,0,0.1958567,16902 -235044,Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)c1,0,0.2729953,11359 -235045,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.20337936,16327 -235062,COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.23186027,14189 -235071,O=C(CCCOc1ccc(Br)cc1)NNC(=O)c1ccncc1,0,0.2006733,16557 -235117,CCOc1ccc(N2CC(C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)cc1,0,0.34516013,7680 -235120,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)c3ccccc3)CC2)cc1C,0,0.13998854,21029 -235143,COc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1,0,0.37023655,6704 -235148,Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)cc1,0,0.41802686,5170 -235160,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCC2)cc1,0,0.19043544,17324 -235164,COc1ccccc1NC(=O)C(C)OC(=O)/C=C/c1ccc2ccccc2n1,0,0.4419549,4479 -235200,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccco3)N3CCCCC3)c2)c1,0,0.18410379,17800 -235208,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.21101174,15751 -235209,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C,0,0.06864754,23801 -235223,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.4127102,5319 -235232,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.23692836,13792 -235252,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC,0,0.2761139,11172 -235256,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.17688863,18354 -235261,CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1)C1CCCCC1,0,0.33197886,8236 -235308,O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.19611098,16885 -235309,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.23710757,13773 -235319,CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O,0,0.17598073,18435 -235329,O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1O,0,0.7795394,359 -235330,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.2229106,14878 -235336,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Cl)ccc1O,0,0.2500187,12862 -235351,CSc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1[N+](=O)[O-],0,0.30348048,9578 -235360,COc1ccc(C2=NOC(Cn3nc(C(=O)NCC4CC4)cc3-c3ccccc3)C2)cc1,0,0.37719944,6454 -235363,CCc1cc(Cn2nc(C(=O)O)cc2-c2ccccc2)on1,0,0.07764649,23649 -235380,CC1CCCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)C1C,0,0.1639,19340 -235383,COCCN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17225592,18705 -235384,CCOc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC,0,0.19942465,16668 -235395,Cc1cccc(NC(=O)CSCC(=O)N(C)CCOc2ccc(Cl)cc2)c1,0,0.11072557,22629 -235398,CCCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13243164,21512 -235413,COCCN(C(=O)COC(=O)CCCOc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1575358,19818 -235421,COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2)cc1OC,0,0.13892215,21099 -235425,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccccc4OC)cc3-c3ccccc3)C2)cc1,0,0.33025768,8295 -235443,CCCCn1c(N)c(N(CCOC)C(=O)c2c(C)noc2C)c(=O)[nH]c1=O,0,0.12724078,21826 -235445,COC(=O)c1ccc(C)c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1,0,0.16118063,19550 -235448,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCOc1ccc(C)cc1,0,0.24400032,13301 -235480,COc1ccc2oc(C(=O)OCC(=O)N(C)c3ccccc3)c(C)c2c1,0,0.32781917,8403 -235483,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.120607935,22191 -235493,CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCCOC)on1,0,0.19667464,16841 -235494,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc(OC(F)(F)F)cc4)cc3-c3ccccc3)C2)cc1,0,0.43967387,4543 -235496,COc1ccccc1CNC(=O)c1cc(-c2ccccc2)n(Cc2cc(C)no2)n1,0,0.19669747,16839 -235499,C/C=C/c1ccc(OCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c(OC)c1,0,0.12181634,22117 -235500,O=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.3143425,9052 -235508,CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)c1ccccc1,0,0.29342017,10139 -235513,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.27110466,11479 -235527,COCCN(C(=O)COC(=O)Cc1cccc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10671782,22806 -235539,CC(OC(=O)c1cccc(O)c1)C(=O)N(C)Cc1ccccc1,0,0.20019944,16593 -235543,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)c1cccs1,0,0.09212323,23313 -235548,O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccncc1,0,0.17808728,18255 -235551,Cc1cc(C)c(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1,0,0.27218172,11417 -235572,CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.1883131,17469 -235582,CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.067659535,23814 -235586,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O,0,0.2339659,14022 -235592,COc1ccc(C(=O)COC(=O)Cn2c(C)csc2=O)c(OC)c1,0,0.13241614,21515 -235595,CCOC(=O)C1=C(COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)NC1C,0,0.14207584,20898 -235610,CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.09920364,23113 -235632,CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.38554084,6168 -235658,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2F)c1,1,0.21128164,15727 -235663,CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1,0,0.36358774,6962 -235670,CCCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.33223602,8227 -235672,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1,0,0.3055078,9479 -235673,COc1ccccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.3080895,9352 -235688,O=C(OCc1ccccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.4804541,3564 -235690,CC(Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.24736875,13044 -235693,O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.2077665,15988 -235694,CC(C)Cc1nnc(NC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)s1,0,0.12941276,21701 -235701,COc1ccc(C(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc(C)cc2)N2CCOCC2)cc1,0,0.21590164,15377 -235705,CC1CN(S(=O)(=O)c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)ccc2Cl)CC(C)O1,0,0.20440696,16240 -235717,COc1cc(NC(=O)C2CSC3(C)CCC(=O)N23)c(OC)cc1Cl,0,0.1512565,20270 -235725,COc1ccc(CCNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1,0,0.08008776,23599 -235735,Cc1c(NC(=O)COc2cccc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.23662049,13814 -235760,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(c1)CCC2,0,0.27474958,11260 -235762,Cc1cccc(C(C)C)c1NC(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.09908243,23115 -235765,O=C(COc1cccc(F)c1)NNC(=O)c1cccc(-n2cccc2)c1,0,0.2629566,12003 -235771,Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(Br)cc3)oc(C)c12,0,0.19496062,16963 -235777,N#CC1(NC(=O)COC(=O)c2ccc(Cl)nc2)CCCCC1,0,0.19665572,16843 -235790,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.3535729,7345 -235791,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc2O)CC1,0,0.22787306,14492 -235821,COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)CC2,0,0.28899574,10386 -235834,Cc1ccccc1SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc1ccccc1C,0,0.18803538,17491 -235837,CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OCC,0,0.14255935,20870 -235854,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O,0,0.22501144,14699 -235860,COc1cccc(CNC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.22183366,14961 -235864,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.20926991,15891 -235871,Cc1nc(Cc2nnc(SC(C)C(=O)Nc3cccc(C#N)c3)o2)cs1,0,0.24489243,13242 -235875,CCOc1ccc(Oc2ccccc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.23749697,13743 -235891,CC1Cc2ccccc2N1C(=O)COC(=O)c1cc(Br)ccc1O,0,0.33902895,7945 -235895,Cc1cc(C)c(NC(=O)COC(=O)Cc2cccs2)c(C)c1,0,0.20706116,16047 -235903,COC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc(C)c1C,0,0.17762953,18286 -235906,CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.42677712,4903 -235919,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O,0,0.13358665,21437 -235920,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCC(=O)Nc1ccc(F)c(F)c1,0,0.21548007,15405 -235951,CCc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.19556585,16922 -235987,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.31660563,8938 -236020,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.35877737,7134 -236021,CN(C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17334785,18618 -236031,CCCCn1c(N)c(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.1892656,17406 -236052,Cc1cccc(C(=O)OC(C)C(=O)NC2CCCc3ccccc32)c1O,0,0.33997324,7913 -236055,CCN(CC(=O)NCC(=O)Nc1ccc(Br)cc1C)Cc1ccccc1,0,0.08811126,23417 -236058,CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccc(Br)cc1,0,0.12576525,21908 -236071,CCCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NC)ccc2Br)c2ccccc2c1=O,0,0.16136031,19537 -236098,CC(Sc1nc2ncc(Cl)cc2[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.19550946,16925 -236112,COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.20551327,16161 -236123,O=C(COc1ccc(F)cc1)Nc1ccccc1N1CCOCC1,0,0.22168654,14972 -236140,CC(=O)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.32645017,8466 -236200,Cc1cc(NC(=O)CSCC(=O)OC(C)C(=O)N(C)Cc2ccccc2)no1,0,0.06083654,23884 -236201,CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1,0,0.21990749,15097 -236207,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1,0,0.15079495,20301 -236210,Cc1csc(SCC(=O)NC2CCC(C)CC2)n1,0,0.19027205,17334 -236211,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1,0,0.10960952,22673 -236217,CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1,0,0.25522736,12506 -236220,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc(F)cc1,0,0.24197592,13436 -236254,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1,0,0.34482706,7692 -236267,CCOc1ccccc1OCC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.23254271,14142 -236275,Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.12171306,22123 -236281,O=C(COC(=O)COc1ccc(Cl)cc1)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.16467017,19285 -236296,CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O,0,0.2359824,13860 -236303,COCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1,0,0.11450079,22477 -236317,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)c(C)c2)CC1,0,0.38118905,6328 -236326,Cc1ccc(C(C)C)c(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.19340032,17082 -236355,COCCCN(C(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2259896,14646 -236361,Cc1c(C(=O)OCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.41023928,5400 -236372,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.13102172,21596 -236401,CCOC(=O)c1ccccc1NC(=O)CSC(C)C(=O)Nc1cc(C)on1,0,0.16780327,19047 -236402,CCCCn1c(N)c(N(CC)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(=O)[nH]c1=O,0,0.18367568,17832 -236404,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CC(C)OC(C)C2)c1,0,0.17518982,18494 -236408,COc1ccc(CC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.20177072,16467 -236447,Cc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)nc1,0,0.24792881,13010 -236460,Cc1ccc(OCCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.11353875,22517 -236462,COc1ccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1,0,0.21124949,15731 -236467,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.1124882,22557 -236472,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1,1,0.9553973,11 -236477,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.38007197,6356 -236492,O=C(CCC(=O)c1cccs1)NCCc1ccc(F)cc1,0,0.08925854,23393 -236499,O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NNC(=O)c1cccs1,0,0.25725824,12362 -236549,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.31128222,9191 -236550,CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCOCC1,0,0.2024988,16411 -236559,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC3)c2)cc1,0,0.33263353,8211 -236577,Cc1cccnc1NC(=O)CNC(=O)c1cccs1,0,0.14858726,20439 -236583,CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1,0,0.09877535,23127 -236596,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccccc1OC,0,0.2224568,14912 -236607,CCC(CC)c1nnc(NC(=O)C2=COCCO2)s1,0,0.21512173,15431 -236610,CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.16820125,19015 -236625,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-],0,0.33401886,8145 -236631,Cc1ccc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,0,0.07437568,23715 -236634,O=C(CCNC(=O)c1ccc(Br)cc1)NCC1CCCO1,0,0.18081917,18052 -236645,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C,0,0.07643166,23680 -236671,Cc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)c4nc5ccccc5s4)CC3)c2c1C,0,0.515283,2867 -236677,COc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1,0,0.37853932,6409 -236679,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.3189131,8822 -236680,O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1,0,0.10241538,22971 -236682,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCC(C)C1C,0,0.13320644,21464 -236684,COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1,0,0.16099758,19559 -236691,Cc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)o1,0,0.13273785,21493 -236708,CCOc1ccc2oc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)c(C)c2c1,0,0.2816576,10853 -236712,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc(Br)o1,0,0.15827842,19767 -236727,O=C(OCC(=O)N1CCCC1=O)c1ccc(O)cc1O,0,0.15247978,20179 -236734,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1,1,0.9515364,19 -236735,CCOc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(C)o2)cc1,0,0.2140678,15513 -236736,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)cc1,0,0.22671318,14589 -236741,CCOC(=O)C1=C(COC(=O)c2ccc(OC(C)C)cc2)NC(=O)NC1C,0,0.14574824,20643 -236749,O=C(COC(=O)COc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1,0,0.17583385,18457 -236765,CCn1nnnc1SCC(=O)N1CCCCC1,0,0.14552015,20658 -236776,COc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1,0,0.20411974,16266 -236792,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccc(Cl)cc2)cn1,0,0.26040453,12148 -236810,COCc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c1C#N,0,0.29090938,10267 -236813,COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccccc1C,1,0.494468,3263 -236852,Cc1c(NC(=O)c2nn(C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.18765654,17524 -236870,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0,0.30655095,9420 -236871,O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0.36444625,6932 -236872,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,0,0.5330155,2592 -236875,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,0,0.50379145,3078 -236876,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.30556154,9474 -236887,O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1,0,0.61477655,1505 -236900,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0,0.49541724,3247 -236927,O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1,0,0.25742117,12351 -236930,COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC,0,0.60282856,1627 -236944,CC1CCCCC1NC(=O)CNC(=O)c1cccs1,0,0.13573301,21307 -236956,COc1ccc(C(CNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)N2CCOCC2)cc1,0,0.43389794,4708 -236958,COc1ccc(NC(=O)CN(C)C(=O)Cc2n[nH]c(=O)c3ccccc23)cc1,1,0.22546405,14674 -236959,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1,0,0.25228223,12718 -236968,O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1F,0,0.1759593,18437 -236977,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCC1,0,0.27145407,11456 -236989,CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)c(Cl)c1,0,0.3241151,8562 -236992,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1C,0,0.2211255,15015 -236999,CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,0,0.2218969,14953 -237003,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.13822146,21151 -237006,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)s3)CC2)cc1OC,0,0.15621437,19906 -237037,CCOc1ccc(C(=O)CCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1,0,0.29054102,10293 -237053,CCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)[nH]c1=O,0,0.21521334,15424 -237060,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C,0,0.12254647,22072 -237068,Cc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.10526909,22867 -237076,CC(=O)c1ccc(OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1,0,0.29968023,9805 -237114,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1,0,0.22160417,14980 -237127,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16981798,18887 -237132,Cc1cc(NC(=O)C(C)SCC(=O)Nc2ccccc2C(C)(C)C)no1,0,0.18415742,17794 -237141,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.2142219,15502 -237145,CC1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1,0,0.12618388,21882 -237159,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.1013866,23025 -237166,O=S(=O)(NCc1cccs1)c1ccccc1Cl,0,0.24985656,12873 -237180,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.1169375,22357 -237239,C=CCSc1nnc(NC(=O)c2c(CC)noc2C)s1,0,0.24961875,12889 -237243,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1,0,0.20994245,15827 -237254,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1OC(F)F,0,0.0957507,23224 -237256,Cc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1C(C)C,0,0.15879734,19739 -237266,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,0,0.19225886,17183 -237300,CCN(C(=O)COC(=O)CSc1cc(C)c2ccccc2n1)c1ccccc1,0,0.18712272,17564 -237308,CN(C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.38483146,6199 -237318,Cn1ccsc1=NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.28795254,10449 -237330,CC(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1,0,0.1995053,16661 -237331,CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.22412601,14769 -237332,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1,0,0.16794556,19034 -237338,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccc(C)cc3)c2)cc1,0,0.1965159,16856 -237340,COc1ccccc1OCC(=O)NCC(C)NC(=O)COc1ccccc1OC,0,0.17110229,18794 -237371,COc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1OC,0,0.49102953,3326 -237372,Cc1cc(C)c(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)c(C)c1,0,0.39871132,5744 -237403,Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1ccc(F)c(F)c1F,0,0.0874664,23434 -237412,CCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1,0,0.5480302,2337 -237415,CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1,0,0.12992583,21673 -237418,CCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)C1CCS(=O)(=O)C1,0,0.14450066,20726 -237423,Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.14941452,20375 -237425,COc1cc2ccccc2cc1C(=O)N1CCCCC1,0,0.35096657,7445 -237431,CC(=O)c1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1,0,0.14869522,20431 -237444,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2)c1,0,0.2718579,11432 -237445,O=C(COc1ccc(C(=O)NCc2cccnc2)cc1)Nc1cccc(C(F)(F)F)c1,0,0.19544385,16933 -237453,CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.22210036,14941 -237455,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.10994028,22654 -237467,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.43625572,4634 -237503,CCCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.13452487,21394 -237505,COc1ccc(OCCCC(=O)NNC(=O)c2ccncc2)cc1,0,0.16260642,19446 -237508,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc1,0,0.24137637,13477 -237526,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.15604125,19921 -237573,Cc1cccc(N=C2SC(C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.20723382,16029 -237585,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1,0,0.3819218,6302 -237590,Cc1sc2nc(CSCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2c1C,0,0.150202,20335 -237596,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CSC4(C)CCC(=O)N34)C2=O)cc1,0,0.45400378,4149 -237602,CC(C)CN(C(=O)COC(=O)CCCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17993382,18114 -237627,O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.13243046,21513 -237650,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc2c(s1)CCCCC2,0,0.24474153,13253 -237668,CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(F)cc1,0,0.12961252,21692 -237677,Cc1ccc(CN2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1,0,0.25156,12763 -237690,CCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O,0,0.20487335,16210 -237710,CC(C)(C)c1ccc(OCCC(=O)NNC(=O)c2ccccc2)cc1,0,0.2146836,15459 -237712,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCC(O)CC2)c1,0,0.1857546,17652 -237721,CCCCn1c(N)c(N(CCC(C)C)C(=O)CCN2C(=O)C3CC=CCC3C2=O)c(=O)[nH]c1=O,0,0.15846936,19757 -237726,CCC(c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1)N(C)C,0,0.2757671,11197 -237727,NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.23676434,13804 -237731,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O,0,0.13318111,21466 -237734,O=C(NC1CC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.18996893,17354 -237741,CC(C)CCC1(C)NC(=O)N(CC(=O)c2ccc[nH]2)C1=O,0,0.14839491,20453 -237765,O=C(NCC1CCCO1)c1ccccc1OCc1ccc(Cl)cc1,0,0.20524384,16175 -237768,Cc1nnc(NC(=O)CSCc2c(C)noc2C)s1,0,0.082998015,23536 -237771,O=C(Oc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.42091683,5096 -237778,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CSc1ccccc1,0,0.13945164,21064 -237781,CCOc1ccc(C(C)=O)cc1COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.34848547,7548 -237788,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)CC2)cc1C,0,0.13948143,21062 -237793,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)ccc2C)cc1,0,0.202993,16364 -237794,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1,0,0.15128703,20267 -237802,Cc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(=O)(=O)N(C)C,0,0.21887128,15163 -237812,CCOC(=O)C1=C(COC(=O)c2cccc(N(C)C)c2)NC(=O)NC1C,0,0.11285381,22544 -237816,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O,0,0.18852834,17455 -237834,CSc1ccc(Cl)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1,0,0.3607202,7064 -237835,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.28125098,10877 -237862,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.24199094,13434 -237874,CC1(C)Cc2cccc(OCC(=O)NCCc3ccccc3)c2O1,0,0.17948562,18155 -237879,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1OCC,0,0.20732446,16023 -237892,COc1cc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)ccc1OCC(=O)N1CCOCC1,0,0.03470565,23976 -237899,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.1393415,21075 -237950,O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.07132624,23762 -237954,CC(C)CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14765961,20516 -237989,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)N2CCOCC2)cc1,0,0.21343115,15574 -237996,COc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl,0,0.17017365,18860 -238018,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc2c(s1)CCCCC2,0,0.362661,7001 -238025,Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C,0,0.1475165,20531 -238034,CC(OC(=O)COc1ccccc1Cc1ccccc1)C(=O)N(C)c1ccccc1,0,0.12615438,21885 -238036,Cc1ccc(C(=O)NNC(=O)Cn2ccc(C(F)(F)F)n2)o1,0,0.16877031,18966 -238040,O=C(NCC(c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2253899,14681 -238043,CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3360133,8059 -238044,COc1ccccc1-n1nnnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12,1,0.16295578,19410 -238054,CCCCn1c(N)c(N(CC(C)C)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.14684016,20577 -238061,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.15551329,19964 -238101,COC(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)cc([N+](=O)[O-])c1,1,0.2360063,13859 -238102,CC(C)CN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13335995,21453 -238103,CCOC(=O)C1CCN(C(=O)COC(=O)c2oc3ccccc3c2C)CC1,0,0.16427787,19319 -238109,Cc1c(C(=O)Nc2nnc(C3CC3)s2)oc2c(Cl)cccc12,0,0.54414517,2406 -238161,CCOC(=O)c1c2ccccc2[n+]([O-])n1[C@@H](C)C(N)=O,0,0.13859218,21125 -238164,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2cccc(C)c2)c1,0,0.44130027,4491 -238171,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O,0,0.5063675,3039 -238184,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1,0,0.26915088,11596 -238199,CC1(C)O[C@H]2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,0,0.5468068,2359 -238218,CCCn1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)nc2ccccc21,0,0.1939151,17045 -238224,CCCCn1c(N)c(N(CC(C)C)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O,0,0.10367164,22930 -238229,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.15571268,19953 -238259,Cc1cnc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cn1,0,0.19258809,17146 -238284,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1ccccc1,0,0.31181246,9168 -238295,O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC1,0,0.6141739,1509 -238307,CSc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.30451098,9532 -238319,CCOc1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.18094085,18042 -238327,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3CCC3)CC2)c(C)c1,0,0.1678134,19046 -238336,N#Cc1ccsc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.25446332,12569 -238342,CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.17248334,18684 -238348,O=C(CNC(=O)c1ccco1)NC1CCCCCC1,0,0.11235707,22567 -238350,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1,0,0.33783618,7990 -238356,CC(OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)c1ccccc1,0,0.20859867,15933 -238357,COC(=O)[C@H]1C[C@@H](c2ccccc2)[C@H](C)C1(C)C,0,0.23619704,13845 -238362,Nc1nccnc1C(=O)OCC(=O)c1ccc[nH]1,0,0.15223338,20201 -238386,CC(Sc1ccccc1)C(=O)NCC1COc2ccccc2O1,0,0.20502888,16196 -238388,O=C(CSc1ncnc2c1cnn2-c1ccccc1)NCC1CCCO1,0,0.23576598,13872 -238391,CCOC(=O)C1=C(COC(=O)/C=C/c2cc(Br)ccc2F)NC(=O)NC1C,0,0.34136343,7856 -238408,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccco1,0,0.5487282,2333 -238422,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(c4ccccc4)C3=O)CC2)cc1,0,0.14485876,20708 -238450,O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.16166703,19514 -238453,Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(C)c1,0,0.17910857,18177 -238483,Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])no1,0,0.070660464,23772 -238491,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.15355943,20092 -238501,Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1C,0,0.13406914,21414 -238523,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)c1,0,0.32720426,8429 -238524,CC12CCC(=O)N1C(C(=O)Nc1ccccc1F)CS2,0,0.10699733,22794 -238534,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.15193668,20216 -238536,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.2576636,12324 -238538,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccc(C)cc1,0,0.31020877,9238 -238547,CCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.095571704,23226 -238556,O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.23359376,14056 -238573,CCc1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)sc1C,0,0.49972358,3161 -238590,O=C(COC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.23282929,14117 -238610,O=C(COc1ccc(F)cc1)Nc1nnc(C2CC2)s1,0,0.17306598,18643 -238620,CN(CCOc1ccc(Cl)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5586025,2182 -238635,CN(Cc1ccccc1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.19111438,17271 -238649,CCOC(=O)C1=C(COC(=O)C23CC4CC(CC(C4)C2)C3)NC(=O)NC1C,0,0.10861401,22727 -238659,Cc1ccc(Cl)c(OC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.14721462,20550 -238670,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.18183443,17976 -238677,CC(C)n1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1,0,0.1307204,21620 -238689,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncccn1,0,0.19890846,16704 -238691,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)c1,0,0.43175352,4778 -238713,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N(C)C)CCCCC2)c1,0,0.28884685,10397 -238716,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)n2)c1,0,0.34463948,7698 -238749,Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1,0,0.12746215,21814 -238756,N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.17294367,18647 -238784,CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCCCC1,0,0.17019205,18856 -238796,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.21092485,15759 -238807,CCCn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.21365304,15555 -238813,Cc1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,0,0.14282928,20854 -238821,CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.0659107,23833 -238833,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.15689015,19861 -238846,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.20387365,16285 -238850,COc1ccc(Br)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1,0,0.37412637,6561 -238851,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2sccc2C)c1,0,0.2622237,12045 -238861,COc1ccc(Cc2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1,0,0.18757652,17528 -238872,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,0,0.2591447,12228 -238887,CCc1nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2nc1CC,0,0.3788946,6395 -238895,O=C(COC(=O)c1ccc(O)cc1O)Nc1nnc(-c2ccccc2)o1,0,0.28006354,10954 -238954,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(O)cc3)CC2)c(C)c1,0,0.15142512,20256 -238979,CCOc1ccc2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1,0,0.19505242,16958 -239014,CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2ccc(Cl)cc2C)c1C,0,0.24095313,13502 -239021,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.17381509,18589 -239049,CCOc1ccc(CCNC(=O)COC(=O)COc2cc(C)cc(C)c2)cc1OCC,0,0.14507212,20691 -239059,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCO1,0,0.23507242,13931 -239083,CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.17662391,18376 -239108,CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1,0,0.21836779,15205 -239112,CCC(C)N(C(=O)Cn1c(=O)cnc2ccccc21)C1CCS(=O)(=O)C1,0,0.097009204,23176 -239113,COC(=O)c1cc(NC(=O)COC(=O)C2CCC2)cc(C(=O)OC)c1,0,0.16840838,18997 -239114,CCOC(=O)C1CCN(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)CC1,0,0.11762815,22322 -239116,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)cc1F,0,0.26752046,11701 -239118,Cc1ccc(SCC(=O)OCC(=O)NCCC2=CCCCC2)cc1,0,0.1311656,21587 -239120,O=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1,0,0.10944633,22684 -239130,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C,0,0.39917165,5727 -239141,CC(C)CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1,0,0.11735822,22333 -239143,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cnccn1,0,0.22820017,14465 -239162,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncn[nH]3)CC2)c(C)c1,0,0.08576624,23475 -239212,COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.15221213,20205 -239218,CCc1cccc(C)c1NC(=O)COC(=O)Cn1c(C)csc1=O,0,0.188092,17484 -239219,COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29184932,10221 -239221,CCOc1ccc(CCNC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC,0,0.16122194,19548 -239222,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(F)cc2F)c1,0,0.28409383,10693 -239230,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.10762105,22769 -239234,O=C(CCCOc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.25688604,12389 -239238,CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1,0,0.13203225,21537 -239246,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ccc2c(c1)OCCO2,0,0.20824747,15953 -239250,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1=COCCO1,0,0.44068092,4512 -239264,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1,0,0.38727602,6123 -239283,Nc1nnc(SCC(=O)NC2CCCCCCC2)s1,0,0.13252926,21505 -239292,O=C(CSc1cn[nH]n1)Nc1ccccc1F,0,0.19761066,16789 -239299,CC1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,0,0.16231567,19469 -239301,CC(C)CN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.14787784,20495 -239304,Cc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.25412968,12590 -239312,CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccccc2OC)C1=O,0,0.16570212,19210 -239337,CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)NC)c1C,0,0.28247944,10799 -239349,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccccc3)CC2)c(C)c1,0,0.11941577,22232 -239356,Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)s2)c1,0,0.21137391,15720 -239357,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1,0,0.15701854,19852 -239366,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1,0,0.14398295,20778 -239371,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.17001754,18870 -239389,Cc1ccc(COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.22957243,14343 -239395,CC(Oc1cccc(Cl)c1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.24439254,13275 -239397,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.26693127,11741 -239411,O=C(CNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,0,0.27522182,11236 -239417,C=CCn1c(C)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12,0,0.10898651,22707 -239422,O=C(Nc1nc2ccc(F)cc2s1)C1=COCCO1,0,0.4749599,3664 -239426,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)nc1,0,0.23354113,14057 -239432,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08179251,23562 -239453,CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C,0,0.3292042,8340 -239458,COc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)c(OC)c1,0,0.22321503,14853 -239466,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.15918912,19713 -239468,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.15037772,20328 -239490,CC12CCC(=O)N1C(C(=O)NCCN1C(=O)S/C(=C\c3ccc(F)cc3)C1=O)CS2,0,0.43116814,4797 -239506,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.31196764,9162 -239509,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)c1C,0,0.20524645,16174 -239522,Cc1ccnc(NC(=O)CNC(=O)COc2ccccc2)c1,0,0.19964461,16644 -239562,CCCCCN(C(=O)CCC(=O)OCC(=O)NC1CCC(C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.10847652,22732 -239580,COc1ccccc1C(=O)COC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.14570135,20645 -239586,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1,0,0.21546501,15408 -239606,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccccc2C)c(=O)[nH]c1=O,0,0.12275889,22064 -239609,O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(F)c(F)c(F)c1F,0,0.27528608,11228 -239612,O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.17196019,18729 -239615,Cc1nnc(SCC(=O)NC2CCC(C)CC2)s1,0,0.1775574,18292 -239616,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.11432878,22484 -239622,COc1ccc(CNC(=O)COC(=O)Cn2c(C)csc2=O)cc1OC,0,0.16849537,18988 -239629,CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nccnc1N,0,0.2281769,14467 -239638,O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.26632822,11777 -239640,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1,0,0.20038907,16575 -239672,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.17680201,18362 -239676,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)n1,0,0.5126392,2917 -239682,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CSCC(=O)Nc2cccc(C)c2)c1,0,0.17794229,18269 -239688,CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.10919615,22696 -239702,Cc1ccccc1NC(=O)C(C)OC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14130348,20951 -239729,Cc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1,0,0.15233247,20190 -239736,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.15213786,20209 -239756,COc1ccccc1CNC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.16535991,19235 -239782,O=C1NC2(CCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1ccccc1,0,0.21906233,15155 -239788,Cc1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)n1,0,0.310849,9216 -239797,CCC(=O)c1ccc(OCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.17695168,18350 -239801,Cc1noc(C)c1COc1ccc(C(=O)Nc2ncccc2O)cc1,0,0.5834071,1838 -239813,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(C(N)=O)cc1,0,0.4843838,3482 -239820,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ncccc2O)cc1,0,0.34106043,7868 -239834,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.13053173,21635 -239844,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc(F)cc1,0,0.13510238,21349 -239847,CC(C)CN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18493928,17713 -239858,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCCC(C(F)(F)F)C1,0,0.14776774,20504 -239862,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1,0,0.2907699,10277 -239869,CC(C#N)(NC(=O)COC(=O)c1ccccc1NCCO)C1CC1,0,0.13043417,21641 -239873,Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NCc1ccco1,0,0.11819164,22291 -239899,Cc1sc2nc(CSCC(=O)Nc3c(F)cccc3F)[nH]c(=O)c2c1C,0,0.1403546,21010 -239920,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1,0,0.057681076,23902 -239937,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0,0.33287227,8195 -239940,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.17844388,18221 -239951,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.2579354,12310 -239969,O=C(NO)c1ccccc1O,0,0.49100497,3327 -239972,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.3266415,8451 -239973,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,0,0.3200204,8771 -239979,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.7120533,693 -239998,Nc1ccc2[nH]ncc2c1,0,0.46136537,3989 -240004,O=C1COc2ccc(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1,0,0.3549531,7290 -240007,CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc21,0,0.14483666,20711 -240015,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1C,0,0.34177685,7840 -240039,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1,0,0.16494167,19260 -240050,CC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C,0,0.06814156,23807 -240100,c1ccc2c(c1)[nH]c1cnccc12,0,0.37056538,6686 -240110,O=C(O)Cc1ccc(O)c(F)c1,0,0.16791347,19035 -240118,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.1582902,19765 -240123,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.23240994,14152 -240124,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.23240994,14153 -240129,Cc1cccc(OC(C)C(=O)Nc2cc(Cl)ccc2-n2cncn2)c1,0,0.3440801,7725 -240131,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(=O)[nH]c2ccccc12,0,0.20677829,16069 -240145,COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.086909056,23443 -240148,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc([N+](=O)[O-])o2)c(=O)[nH]c1=O,0,0.5195497,2795 -240173,O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)c1cccc(Cl)c1,0,0.3996212,5713 -240175,CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21,0,0.939621,29 -240189,CCCSc1nnc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)s1,0,0.27505863,11243 -240206,Cc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c(C)c1,0,0.38830715,6095 -240233,C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1OC(=O)c1cccc(C(F)(F)F)c1)C2,0,0.51603574,2853 -240264,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NC1CCCCCC1,0,0.19471066,16987 -240267,Cc1cc(C)c2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.18891427,17428 -240275,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15236683,20187 -240294,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,0,0.42393866,4986 -240301,O=[N+]([O-])c1ccc2cn[nH]c2c1,0,0.32971966,8325 -240310,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,0,0.3557174,7258 -240320,COc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12,0,0.30855146,9326 -240333,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.2714304,11461 -240358,N#Cc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.37640613,6483 -240375,Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,0,0.18197475,17960 -240416,CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.23352101,14059 -240441,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)CC1,0,0.06948139,23792 -240442,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1ncccn1,0,0.16217196,19481 -240464,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,0,0.20046368,16571 -240466,O=NN1CCCCC1,0,0.27494493,11250 -240468,Cc1cc(N=Nc2ccccc2C)ccc1N,0,0.5491441,2326 -240479,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1,0,0.068497576,23803 -240518,COc1cccc(NC(=O)C2CCC2)c1,0,0.27768415,11070 -240529,O=C(Nc1ccc(F)c(F)c1)C1CCCCC1,0,0.23463067,13964 -240530,Cc1ccc(NC(=O)C2CCCCC2)cc1C,0,0.29635555,9985 -240533,O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1,0,0.33599833,8061 -240534,O=C(Nc1ccc(F)c(F)c1)c1ccccc1,0,0.24949433,12897 -240539,CS(=O)(=O)N(CC(=O)O)c1cc(C(F)(F)F)ccc1Cl,0,0.15508623,19990 -240541,N#Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2)cc1,0,0.5168958,2833 -240546,COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2F)cc1,0,0.50185645,3116 -240569,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.047594268,23947 -240588,NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1,0,0.09353497,23284 -240601,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0,0.57020026,1998 -240614,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,0,0.38317898,6253 -240621,Brc1ccccc1-c1ccccc1,0,0.36628985,6857 -240629,Cc1c(N)cccc1N,0,0.28937927,10361 -240637,Nc1c(Cl)cc(-c2cn(CCC(=O)O)c(-c3ccncc3)n2)cc1Cl,0,0.5888891,1773 -240639,COc1ccc(-c2cn(CCO)c(-c3ccc(Cl)nc3)n2)cc1,0,0.61650056,1482 -240650,Clc1ccc(-c2cc(-c3ccccc3)on2)cc1,0,0.5763539,1913 -240661,O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.258143,12290 -240664,CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O,0,0.30069014,9745 -240698,C[C@@]12C(=O)Nc3cc(F)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.76673824,410 -240700,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.54467255,2399 -240709,COc1ccc(-c2cn(CCO)c(-c3ccncc3)n2)cc1,0,0.49975914,3160 -240719,Fc1ccc(CCN2CCN=C2Nc2ccccc2)cc1,0,0.3041321,9548 -240723,CC(CCN1CCN=C1N(C)C)c1ccccc1,0,0.25988096,12179 -240732,C[C@H]1CN=C(N(C)C)N1CC1CCC(C(C)(C)C)CC1,0,0.25101578,12791 -240737,C[C@H]1CN=C(N(C)C)N1CCC1CCCC1,0,0.23414469,14008 -240738,CC(C)CCN1C(N(C)C)=NC[C@@H]1C,0,0.2564862,12419 -240740,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C(C)(C)C)CC1,0,0.2787168,11014 -240742,CN(C)C1=NCCN1CCc1ccc(F)cc1,0,0.21210852,15666 -240745,C[C@H]1CN=C(N(C)C)N1CCCC1CCCCC1,0,0.2776515,11073 -240749,Cc1cccc(CCN2CCN=C2Nc2ccccc2)c1,0,0.3919302,5974 -240760,CCN1CCN=C1Nc1ccccc1,0,0.32350376,8595 -240767,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O,0,0.10958324,22675 -240784,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0,0.1954149,16936 -240801,C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34OC3C[C@]2(O)[C@@]14C,0,0.5105311,2960 -240807,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,0,0.6550197,1112 -240821,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0,0.1549246,20004 -240823,COc1ccc2[nH]c3c(c2c1)CCNC3,0,0.5596084,2161 -240839,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,0,0.63938385,1258 -240860,COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl,0,0.26259834,12022 -240861,NC(N)=NC(N)=Nc1ccccc1,0,0.34040272,7902 -240872,Cc1c(O)c(=O)n(-c2ccccc2)n1C,0,0.25752383,12336 -240896,COc1cccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)c1,0,0.19339618,17084 -240912,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.12936348,21707 -240916,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(F)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.09949311,23100 -240920,Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1,0,0.11396879,22501 -240921,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.09341423,23286 -240926,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.14101306,20977 -240927,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.12664093,21859 -240930,COc1cc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC,0,0.25498176,12525 -240981,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,0,0.27772424,11067 -240989,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,0,0.37342557,6580 -240993,CN/C(=C/[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0.37724194,6453 -240998,CN(C)C1=NC[C@H](Cc2ccccc2)N1CCc1ccc(F)cc1,0,0.22712904,14555 -241001,CCC(C)CCN1C(N(C)C)=NC[C@@H]1C,0,0.298169,9879 -241005,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0,0.14241421,20876 -241027,CCC(CC)CN1C(N(C)C)=NC[C@@H]1CC(C)C,0,0.19261605,17142 -241046,CN(C)C1=NCCN1CCCC1CCCCC1,1,0.25981745,12181 -241051,COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)c1,0,0.07039036,23776 -241069,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.45099127,4234 -241071,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.54467255,2400 -241073,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.4492317,4286 -241087,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.55885327,2176 -241125,COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)ccc1OC,0,0.37335506,6584 -241130,CN(C(=O)CSc1nc2ccccc2o1)C1CCS(=O)(=O)C1,0,0.11088217,22618 -241135,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.1648951,19263 -241157,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ncc(Cl)cc1Cl,0,0.16190203,19502 -241172,O=S(=O)(Nc1nc2ccccc2nc1N1CCN(CCO)CC1)c1cc(F)ccc1F,0,0.2306664,14270 -241206,CC1(C)Cc2cccc(OCC(=O)OCC(=O)c3ccccc3)c2O1,0,0.23639582,13829 -241211,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.12728803,21823 -241213,O=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(F)cc1F,0,0.19285403,17132 -241226,COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.32537776,8516 -241232,COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1S(N)(=O)=O,0,0.4680843,3830 -241235,Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C1CC1,0,0.32417834,8556 -241237,C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(C)c(C)c2c1=O,0,0.36046872,7075 -241251,Cc1ccsc1C(=O)OCC(=O)NC1CCCCC1C,0,0.14376846,20793 -241257,COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.1140059,22500 -241259,O=C(COC(=O)CCC(=O)c1cccs1)NC1CCCCC1,0,0.112993374,22540 -241269,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)c(=O)[nH]c1=O,0,0.14189957,20910 -241273,Cc1ccccc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.20722197,16030 -241288,CC1CCCCC1NC(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.14628804,20607 -241301,CC(OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(N(C)C)cc1,0,0.3276499,8411 -241302,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)ccc2C)cc1,0,0.33273542,8203 -241307,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.17022343,18854 -241321,Cc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1F,0,0.27207205,11423 -241328,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2c(C)noc2C)c1,0,0.32164913,8691 -241339,CC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)nc1C,0,0.23709057,13775 -241344,COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.19273034,17137 -241354,COc1ccc(C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCOCC1,0,0.2964837,9976 -241379,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ccc2c(c1)OCCO2,0,0.10887698,22714 -241380,Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.2334614,14069 -241400,Cc1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1,0,0.3062869,9440 -241412,Cc1cc(O)c(Sc2ncn[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.5935199,1713 -241414,O=C(COC(=O)c1ccc(Br)cc1)Nc1cccnc1Cl,0,0.19376506,17053 -241418,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC2)cc1,0,0.26270157,12015 -241420,Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.21092214,15760 -241433,COc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.19096155,17292 -241434,CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc(C3CC3)nc21,0,0.34448886,7707 -241435,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.24954791,12893 -241436,CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3cccs3)CC1)C2=O,0,0.074960254,23709 -241448,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1,0,0.14639534,20596 -241492,COc1ccc(N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1,0,0.3164624,8946 -241513,CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.15902016,19723 -241523,O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1563691,19896 -241534,COc1ccccc1C(CNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)N(C)C,0,0.32476434,8535 -241556,NS(=O)(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.15680711,19870 -241561,NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1,0,0.18669327,17588 -241574,Cc1ccccc1C(=O)N1CCC(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)CC1,0,0.24864288,12957 -241577,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.17221145,18709 -241618,Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c1,0,0.2543336,12577 -241619,Cc1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cccc1[N+](=O)[O-],0,0.1891882,17412 -241653,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccccc1Cl,0,0.18874164,17439 -241658,O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccccn2)nc2ccccc12,0,0.7534091,466 -241664,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCC1,0,0.07740224,23660 -241674,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc2C1,0,0.20764369,15998 -241675,Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)NCCC4=CCCCC4)nc32)c1,0,0.093749076,23277 -241677,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCNC1=O,0,0.12655614,21862 -241703,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1,0,0.13797826,21164 -241707,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)CC1,0,0.079395875,23613 -241710,O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccccc1,0,0.29935214,9829 -241719,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccccc1C,0,0.113148026,22533 -241736,Cc1ccc(NC(=O)CN(C)C(=O)c2cc(C)on2)cc1,0,0.16481712,19270 -241752,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCC2)c1,0,0.15692241,19858 -241753,N#Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18141526,18006 -241765,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCO3)C1,0,0.07210201,23749 -241774,O=C(COC(=O)c1ccc2ccccc2c1O)Nc1ccccc1,0,0.38146946,6321 -241778,COc1cc(C(=O)OCC(=O)N2CCNC2=O)cc(Cl)c1OC,0,0.20659119,16079 -241796,O=C(CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cl,0,0.109673195,22670 -241825,CC(C)(C)c1nnc2sc(SCC(=O)NCc3ccco3)nn2c1=O,0,0.15438843,20035 -241832,CCOc1ccccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.30542853,9483 -241834,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O,0,0.23139739,14224 -241846,Cc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.13589655,21298 -241847,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)cc1F,0,0.28318655,10757 -241856,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc(C(F)(F)F)cc1,0,0.22919042,14373 -241874,COC(=O)c1ccc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.19663668,16845 -241882,COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.3761965,6496 -241886,CCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O,0,0.27004686,11546 -241900,COc1ccc(C(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1,0,0.18724434,17551 -241916,CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2ccnc2)cc1,0,0.16319798,19388 -241920,COc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N(C)C,0,0.284151,10688 -241933,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCOCC1,0,0.1259615,21898 -241938,COc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCOCC2)cc1,0,0.45717987,4079 -241947,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)NCC(=O)Nc1ccc(F)cc1,0,0.14206445,20899 -241969,COc1ccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1,0,0.1130026,22539 -241973,O=C(CN1CCN(c2ccc(O)cc2)CC1)N(C1CC1)C1CCS(=O)(=O)C1,0,0.21196191,15674 -241974,Cc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,0,0.1975845,16795 -241978,O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CC1)C1CCS(=O)(=O)C1,0,0.18013841,18100 -241982,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16146879,19530 -241992,O=C(CNc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16558105,19214 -241993,COc1ccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)cc1OC,0,0.4067752,5509 -242006,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O,0,0.056872204,23908 -242019,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)c1,0,0.15125889,20269 -242020,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.39055043,6024 -242033,Cc1cc(NC(=O)c2ccco2)sc1C,0,0.2632463,11980 -242039,COc1cccc(C(c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCOCC2)c1,0,0.4078396,5473 -242040,COc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCCCC2)CCCCC1,0,0.25014156,12850 -242087,Cc1ccc2c(c1)CCCN2CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.23292641,14110 -242114,Cc1ccnn1-c1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.19103594,17283 -242132,COc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.18541662,17682 -242148,CCC(Oc1ccccc1)C(=O)NN1C(=O)NC(C)(CC)C1=O,0,0.10619215,22828 -242168,Cc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)oc2ccc(Br)cc12,0,0.25137326,12773 -242173,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O,0,0.15016319,20336 -242179,COc1ccc(C(=O)NC(=O)COC(=O)c2ccc(C)o2)cc1,0,0.17889808,18190 -242182,Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1,0,0.16832961,19002 -242216,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(C(C)C)cc1,0,0.49317205,3285 -242219,CC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.1802749,18092 -242220,CNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1,0,0.18676327,17584 -242234,CCC1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O,0,0.17785844,18272 -242235,Nc1c(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.37396836,6563 -242241,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)NCC3COc4ccccc4O3)C2=O)cc1,0,0.23227952,14161 -242244,Cc1c(C(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)oc2ccccc12,0,0.29365632,10126 -242246,O=C(CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccs1,0,0.099772885,23089 -242249,O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.13163723,21560 -242251,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1,0,0.17991614,18118 -242274,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)o2)cc1,0,0.10779335,22761 -242290,O=C(COC(=O)CCS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.17320937,18632 -242293,O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.15383102,20077 -242299,CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.23338304,14076 -242306,O=C(CSc1nnc(C2CC2)n1C1CC1)c1cc(F)ccc1F,0,0.123427026,22024 -242309,CC(=O)c1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)c1,0,0.13801908,21162 -242311,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc2nccc(C)n2n1,0,0.2531613,12657 -242315,CCN(Cc1ccc(N(C)C)cc1)C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19771692,16783 -242316,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.133763,21427 -242318,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccco1,0,0.07858073,23633 -242321,COc1cc(C)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1OC,0,0.22170983,14971 -242342,CCCCn1c(N)c(N(CC)C(=O)c2cnc(C)cn2)c(=O)[nH]c1=O,0,0.25453386,12561 -242363,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1,0,0.29246315,10192 -242379,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1,0,0.18680276,17581 -242394,O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCCC2=O)cc1,0,0.36922723,6739 -242402,O=C(COC(=O)/C=C/c1ccccc1)NNC(=O)c1ccccc1F,0,0.29097807,10264 -242403,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.34242103,7807 -242411,Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)sc3nc12,0,0.51138836,2946 -242420,COc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CCCCC3)CC2)cc1OC,0,0.14905173,20404 -242432,COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17119014,18790 -242438,Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.39698952,5803 -242439,O=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1cccc(Cl)c1,0,0.2241331,14768 -242458,Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1C,0,0.101743855,23009 -242475,COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1,0,0.31615847,8965 -242485,Cc1cc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)ccc1Cl,0,0.23953775,13584 -242490,Cc1cccc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.10264938,22964 -242492,O=C(Nc1ccccn1)c1cc(-c2ccc(Cl)s2)nc2ccccc12,0,0.7801387,356 -242508,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ncccc3C)c2)cc1,0,0.3817533,6308 -242522,COc1ccc(OC)c(CN2CCN(C(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)CC2)c1,0,0.15480173,20011 -242524,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.19452429,16997 -242531,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCc2ccccc2C1,0,0.35836196,7150 -242535,O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(F)c(F)c1,0,0.09397757,23268 -242552,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(-n2cncn2)cc1,0,0.071215056,23766 -242606,COc1ccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1,0,0.18143696,18003 -242613,Cc1ccccc1-n1c(C)nnc1SC(C)C(=O)NCC1CCCO1,0,0.05816968,23896 -242614,CCOc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCCC1,0,0.11557701,22432 -242667,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCCNC(=O)OC(C)(C)C)c2C1,0,0.1677378,19052 -242672,O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1,0,0.19229412,17177 -242687,CCc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.16543114,19225 -242703,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCN2CCOCC2)c1,0,0.10990681,22656 -242706,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.3124141,9143 -242714,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(Cl)s1,0,0.30567735,9467 -242717,Cc1sc2ncnc(N3CCC(C(=O)N4CC(C)SC4=Nc4ccc(Cl)cc4)CC3)c2c1C,0,0.5782246,1892 -242730,CCCCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.14286655,20850 -242732,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.1783251,18236 -242737,CC(NC(=O)COC(=O)Cc1cccs1)c1ccc(F)cc1,0,0.12238162,22085 -242752,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc([N+](=O)[O-])s1,0,0.638963,1260 -242754,C=CCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3,0,0.38855463,6082 -242755,COc1cccc(CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)c1OC,0,0.34403148,7728 -242768,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)N2CCCC2)cc1,0,0.39998376,5702 -242802,CCOc1ccc2oc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c(C)c2c1,0,0.49992716,3152 -242807,Cc1ccc(S(=O)(=O)CCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.25864998,12268 -242816,Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)cc1,0,0.2703084,11523 -242836,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O,0,0.23121862,14236 -242858,O=C(CSc1ccccc1F)NNC(=O)c1ccncc1,0,0.16826558,19009 -242880,CCOc1ccccc1N=C1SCC(C)N1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.5199454,2786 -242887,COc1cc(C(=O)NCc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.050724223,23942 -242890,Cc1noc(C)c1COc1ccc(C(=O)N(C)CCOc2ccccc2)cc1,0,0.4266218,4909 -242897,COc1cc(OC)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1,0,0.28631878,10547 -242911,CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.20570648,16149 -242912,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,0,0.2886667,10411 -242915,CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccco2)cc1OCC,0,0.10214976,22988 -242925,COc1cc(C(=O)Nc2ccc(C)cn2)ccc1OCC(=O)N1CCOCC1,0,0.13074179,21618 -242927,COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1,0,0.6187912,1456 -242929,Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(C(F)(F)F)ccc4OCC(F)(F)F)CC3)c2c1C,0,0.3839645,6232 -242948,Cc1ccc(C(=O)NCC(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.12574266,21911 -242950,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.22199856,14946 -242959,Cc1ccc(CNC(=O)CCn2cc(-c3ccc(F)cc3)nc2-c2ccncc2)cc1,0,0.36470923,6925 -242986,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.22729358,14543 -242988,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3O2)O1,0,0.24519216,13220 -242995,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc(Br)cc1,0,0.19330844,17095 -242997,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(Cc3ccccc3O2)O1,0,0.20893387,15910 -242999,OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.24519216,13221 -243001,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(C)s2)c1,0,0.1099225,22655 -243003,CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.26952192,11576 -243028,O=C(NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(OC(F)F)cc1,0,0.13667232,21247 -243048,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.21336438,15579 -243053,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.27340207,11332 -243065,CN(Cc1ccccc1F)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.20875925,15921 -243066,CCN(CC1COc2ccccc2O1)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.26684335,11746 -243078,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(C)o3)c2)cc1,0,0.30911452,9297 -243087,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.19828108,16749 -243098,CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC(C)O1,0,0.09863295,23131 -243103,COc1ccccc1C(=O)NCC(=O)NCCSc1ccc(Br)cc1,0,0.15105364,20285 -243116,COc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1,0,0.29687834,9961 -243123,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1,0,0.19315654,17107 -243132,CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(F)cc3s1)CS2,0,0.1817695,17983 -243146,O=C(CCC(=O)c1cccs1)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.108949095,22709 -243147,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.1760219,18429 -243165,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.36627597,6859 -243167,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccn3)c2)c1,0,0.277262,11099 -243187,COc1ccc(CCN(C)C(=O)c2c(C)noc2C)cc1OC,0,0.22399281,14784 -243200,CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CC(C)OC(C)C1,0,0.08337346,23532 -243205,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC1OC(=O)c2ccccc21,0,0.22204603,14943 -243215,Cc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2cccs2)cc1,0,0.17682798,18357 -243224,COc1cc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)ccc1OCC(C)C,0,0.23537226,13903 -243241,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)C2=O)cc1,1,0.3738731,6566 -243242,Cc1ccc(OCCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.32118726,8709 -243274,O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1ccc(=O)[nH]c1,0,0.20648913,16092 -243281,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O,0,0.21421163,15504 -243302,COc1ccc(CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)c(OC)c1,0,0.37730715,6448 -243303,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCOc1ccc(C)cc1,0,0.22816488,14470 -243307,COCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.2796763,10979 -243311,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1,0,0.13117681,21586 -243333,COc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.2954845,10024 -243341,Cc1ccc(N(Cc2ccccc2)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.38402203,6231 -243370,COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1,0,0.08377275,23521 -243371,CCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17879742,18198 -243372,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CC(C)c3ccccc3)CC2)c(C)c1,0,0.10986457,22660 -243380,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1,0,0.3077653,9365 -243395,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O,0,0.09920364,23114 -243407,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccnc3Cl)CC2)c(C)c1,0,0.14172786,20920 -243416,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1,0,0.3218284,8683 -243420,COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2101314,15818 -243421,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1Cl,0,0.110143505,22648 -243433,CC(=O)NC12CC3CC(C1)CC(C(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2,0,0.18622558,17625 -243439,CCOC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccccc1F,0,0.13695197,21223 -243441,COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1,0,0.18624161,17621 -243444,COc1ccc(CCNC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC,0,0.559153,2172 -243448,COc1ccccc1C(=O)NCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.087456405,23435 -243468,O=C(CCC(=O)N1CCOCC1)NCc1cccc(C(F)(F)F)c1,0,0.09532645,23232 -243501,Cc1cc(C)n(CCCNC(=O)c2ccco2)n1,0,0.10701312,22793 -243507,CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.07503311,23708 -243508,O=C(COC(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.18220298,17939 -243520,CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1,0,0.14021249,21015 -243548,COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1,0,0.22418474,14766 -243560,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1COc2ccccc2O1,0,0.0963785,23202 -243572,COc1ccc2oc(C(=O)Nc3nc(C)cs3)c(C)c2c1,0,0.5112131,2950 -243582,CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17660192,18378 -243600,COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)cc1,0,0.16643175,19155 -243624,CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1,0,0.12549047,21923 -243629,O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.19449766,16999 -243632,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.37992752,6363 -243652,CCOc1ccc(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OCC,0,0.091102764,23344 -243685,COc1ccc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.1819556,17964 -243695,CCOCCCn1c(SC(C)C(=O)NCC2CCCO2)nc2sc(C)c(C)c2c1=O,0,0.18513049,17700 -243696,Cc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1,0,0.3664139,6853 -243705,CCOC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc(C(=O)N(C)C)c1C,0,0.18951495,17380 -243715,O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.15646884,19887 -243725,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3Cl)c2)cc1,0,0.20257066,16404 -243731,Cc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C,0,0.09838827,23138 -243737,COc1ccccc1-c1nnc(SC(C)C(=O)NCC2CCCO2)n1C,0,0.11080736,22620 -243739,CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Cl)cc1,0,0.2017406,16471 -243749,Cc1cccnc1NC(=O)c1ccc(OCC2CCCO2)cc1,0,0.26695994,11733 -243752,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.19951135,16660 -243760,CCOC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1,0,0.25668833,12402 -243785,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,0,0.10556523,22857 -243822,COc1ccc(CCN(C)C(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1OC,0,0.30129126,9710 -243825,COc1cccc(/C=C/C(=O)NNC(=O)c2ccncc2)c1OC,0,0.4888717,3385 -243845,Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1S(=O)(=O)N1CCOCC1,0,0.087545484,23433 -243855,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCOc2ccccc2OC)c1,0,0.20091042,16541 -243858,Cc1ccccc1C(=O)N1CCC(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)CC1,0,0.22071385,15043 -243860,CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)NC1CCCCC1C,0,0.13967729,21049 -243871,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3)CC2)c(C)c1,0,0.15200135,20213 -243886,Cc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.1301813,21657 -243901,CCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18915474,17413 -243907,CCc1nc2ccc(C(=O)N(CC)CC(=O)Nc3c(F)cccc3F)cc2nc1CC,0,0.36129016,7041 -243912,O=C(Nc1ccc2c(c1)OCCO2)C1CCCC1,0,0.28127724,10873 -243934,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OCC(=O)N1CCOCC1,0,0.086674765,23452 -243939,O=C(NCC1CCCO1)c1cc2c(s1)CCCC2,0,0.25946316,12205 -243971,Cc1ccc(C(=O)NCC(=O)N2CCCCCCC2)cc1C,0,0.1355368,21323 -243973,COc1cccc(CNC(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1,0,0.11963689,22226 -243977,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccncc1,0,0.18240152,17927 -243991,CN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C1CCCCC1,0,0.12358672,22012 -243992,Cc1ccsc1C(=O)NC1CCCCC1C,0,0.26655754,11760 -244009,CCc1noc(C)c1C(=O)N(CC)CC(=O)NCc1ccc(Cl)cc1,0,0.18045872,18076 -244025,N#CC1(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CCCCC1,0,0.17434572,18544 -244029,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cccc(Br)c2)cc1,0,0.19885851,16708 -244040,O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1,0,0.27592632,11183 -244059,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3(C)CC3(Cl)Cl)n2)c1,0,0.12672065,21851 -244071,CCOC(=O)C1CCCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1,0,0.23540571,13896 -244078,CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1F,0,0.1172621,22342 -244097,Cc1cccc(OCC(=O)NNC(=O)c2ccc3nc[nH]c3c2)c1,0,0.29342055,10138 -244108,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1,0,0.2257379,14656 -244127,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(C)o2)NC(=O)NC1C,0,0.361009,7052 -244139,COc1cccc(NC(=O)CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1,0,0.15433581,20039 -244141,CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C,0,0.45486048,4126 -244160,CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23418626,14000 -244173,Cc1cc(C)c(OCC(=O)OCC(=O)NNC(=O)c2ccccc2F)c(C)c1,0,0.15280466,20153 -244182,CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC1)(C3)C2,0,0.14457145,20724 -244186,CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.13791858,21167 -244224,CCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24951166,12895 -244231,COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3CCC3)n2)c1,0,0.23169842,14201 -244232,CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(C)Cc1ccccc1,0,0.21717495,15286 -244236,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.22460902,14729 -244238,CC1CCCCN1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.18650964,17597 -244248,Cc1cccc(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.21798252,15233 -244249,CCN(CC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.14226219,20884 -244257,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.16006117,19638 -244259,O=C(COC(=O)CSc1ccc(F)cc1)NCc1ccco1,0,0.15080695,20300 -244260,Cc1ccc(SCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1,0,0.15113698,20280 -244261,Cc1cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br,0,0.11379407,22507 -244262,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)C)c2)c1,0,0.29782826,9896 -244275,CN(Cc1ccc(OC(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1406784,20995 -244286,O=C(COC(=O)c1ccccc1O)NNC(=O)c1ccc(Br)cc1,0,0.31085044,9215 -244288,Cc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.24730347,13049 -244297,CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCCO2)c1,0,0.25042334,12828 -244303,NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)CCC2,0,0.20750697,16008 -244312,Cc1cccc(NC(=O)CN2CCN(C(=O)COc3cccc(Br)c3)CC2)c1C,0,0.088397436,23410 -244318,O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCNC1=O,0,0.16910233,18943 -244346,COCc1c(C(=O)NCc2ccccc2CN2CCCC2)oc2ccccc12,0,0.26582685,11810 -244356,O=C(COC(=O)CNC(=O)c1ccccc1)NC1CCCC1,0,0.111782864,22589 -244362,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1,0,0.26712385,11725 -244397,N#Cc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.33155283,8252 -244401,CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12005995,22214 -244410,COCc1c(C(=O)N(C)Cc2ccccc2N2CCCC2)oc2ccccc12,0,0.4293479,4836 -244419,C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.36882606,6756 -244420,COc1ccccc1CNC(=O)COC(=O)CC1CC2CCC1C2,0,0.073432244,23735 -244429,CN(C(=O)c1cc(Cl)c2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3530284,7363 -244446,Cc1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1,0,0.3561453,7241 -244456,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cc2)n1,0,0.38847739,6085 -244457,Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cccc1[N+](=O)[O-],0,0.23934722,13599 -244462,NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.15950257,19691 -244469,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,0,0.34466153,7696 -244476,CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.1716871,18760 -244513,CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)ccc1Cl,0,0.19939494,16672 -244526,O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.34309533,7781 -244531,COc1ccc(/C=C/C(=O)N(CCC(N)=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,1,0.105491996,22859 -244541,N#CCCn1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c2ccccc21,0,0.22112809,15014 -244543,CC(NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)c1ccc(Cl)cc1Cl,0,0.21647039,15332 -244551,CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccccc1F,0,0.21213609,15664 -244560,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2cccc(OC)c2)cc1,0,0.2778977,11054 -244564,Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C,0,0.17662711,18375 -244572,CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.2899307,10328 -244585,Cc1ccc(C(=O)COC(=O)c2cc(C)no2)c(C)c1,0,0.14402637,20775 -244586,Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11733644,22334 -244589,Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(F)cc1,0,0.2514523,12769 -244603,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.14332582,20816 -244608,Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)o1,0,0.20687047,16060 -244621,COc1ccc(CN2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1F,0,0.3608861,7059 -244622,CCCCCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16623315,19168 -244623,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(-n2cnnn2)c1,0,0.32053432,8749 -244625,CC(OC(=O)c1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.1591998,19711 -244628,COCC(C)n1c(C)cc(C(=O)CSc2nnnn2C2CCCC2)c1C,0,0.13309675,21472 -244646,O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.209426,15873 -244647,COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15614584,19914 -244654,Cc1ccccc1NC(=O)CON=C(N)c1ccccc1,0,0.25751898,12337 -244664,COc1cc(C)ccc1OCC(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.23465833,13960 -244667,O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1OC(F)F,0,0.17750652,18294 -244682,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1C,0,0.17220137,18711 -244684,Cc1ccc(OC(C)C(=O)N(C)c2ccccc2)c([N+](=O)[O-])n1,0,0.30304307,9606 -244696,CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1,0,0.27354082,11320 -244701,COc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1S(=O)(=O)N1CCCCC1,0,0.21935017,15133 -244717,O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ncc(Cl)cc1Cl,0,0.18681869,17580 -244727,NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1Cl,0,0.15906619,19721 -244736,CCCc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.17280178,18657 -244752,O=C(COc1ccccc1Cl)N1CCNC1=O,0,0.16214927,19484 -244756,COc1ccc(CN(C)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.34097233,7875 -244758,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccc2c(c1)OCO2,0,0.13484928,21364 -244772,CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C,0,0.046701115,23949 -244774,Nc1ncccc1C(=O)OCC(=O)NC1CCCCCC1,0,0.16233733,19465 -244779,Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)c1C,0,0.16707191,19101 -244780,Cc1noc(C)c1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1,0,0.3861453,6154 -244793,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C(C)(C)C)cc3)c2)CC1,0,0.108241364,22739 -244795,CC(Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.4259666,4926 -244798,COc1ccccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.15460117,20021 -244804,CC(OC(=O)COc1ccccc1)C(=O)NC1CCCC1,0,0.18548025,17678 -244806,O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(F)cc1,0,0.07524746,23701 -244819,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1,0,0.25552952,12488 -244826,CC1CCc2c(sc(NC(=O)CSc3nc(N)cc(=O)[nH]3)c2C(N)=O)C1,0,0.13151044,21570 -244832,COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3cccc(OC(F)F)c3)CC2)cc1,0,0.14440165,20736 -244836,CCOc1ncccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.39538288,5859 -244854,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.43017042,4819 -244871,CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1ccc(F)cc1,0,0.11201713,22583 -244874,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1C,0,0.15232544,20191 -244881,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1cccc([N+](=O)[O-])c1,0,0.27783448,11058 -244894,Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.2927275,10173 -244908,Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1,0,0.18823272,17478 -244918,COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.48283783,3514 -244927,CC(C)CN(C(=O)CSc1nncn1C)C1CCS(=O)(=O)C1,0,0.10075009,23052 -244971,O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(C(F)(F)F)c1,0,0.19847731,16734 -245003,COCCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.09124188,23336 -245012,COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O,0,0.20684856,16062 -245018,NC(=O)C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1,0,0.11834245,22286 -245024,CC1CCCC(NC(=O)CSc2ncccn2)C1C,0,0.21045142,15790 -245037,COc1cccc(CCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1OC,0,0.14083107,20988 -245043,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCC1,0,0.26662245,11757 -245044,CN(Cc1ccc(Br)s1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,0,0.1758366,18456 -245056,COc1cccc(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1,0,0.31543073,8994 -245064,O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,0,0.21423778,15497 -245067,COc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCCCC1C,0,0.11715373,22346 -245106,CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(C(=O)c3ccccc3)cc2)CC1,0,0.24691892,13078 -245108,Cc1nc(SCC(=O)NC2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.5061567,3044 -245112,COc1ccc(C(CNC(=O)COc2ccc(F)cc2Cl)N2CCOCC2)cc1,0,0.28747305,10477 -245155,CC(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c1,0,0.28328252,10749 -245158,Cc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C1CC1,0,0.15224265,20199 -245163,CC1CC(=O)Nc2ccccc2N1C(=O)CSc1ncnc2sccc12,0,0.29180324,10222 -245183,O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.10818683,22744 -245190,Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2c1C,0,0.46901307,3806 -245201,CCN1C(=O)C(=O)N(CC(=O)N2CCC(C)Sc3ccccc32)C1=O,0,0.13248023,21506 -245216,CC1CCC2(CC1)NC(=O)N(NC(=O)CCc1c[nH]c3ccccc13)C2=O,0,0.13315365,21467 -245219,Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2oc3ccccc3c2C)c1C,0,0.3068547,9404 -245245,CC(Oc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.2734106,11331 -245252,CC1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1C(C)C,0,0.1067642,22801 -245261,Cn1c(CC(=O)NNC(=O)c2ccccc2F)nc2ccccc21,0,0.26747814,11704 -245272,Cc1cccc(Nc2nnc(SCC(=O)NC(=O)CN3CCCC3=O)s2)c1,0,0.1630969,19395 -245280,CC(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.20011383,16599 -245307,COc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC,0,0.27269462,11382 -245326,CCCc1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.1755208,18471 -245364,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1,0,0.37730548,6449 -245396,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1,0,0.15179549,20229 -245400,CC(C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1,0,0.16774361,19051 -245403,CC(c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccc(F)cc1)N(C)C,0,0.22016655,15082 -245411,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1,0,0.14783673,20500 -245424,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.17605615,18426 -245439,CCCCCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.14008163,21024 -245441,C#CC(CC)(CC)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.14383847,20787 -245442,CC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1,0,0.13333559,21454 -245452,Cc1nc(SCC(=O)N(C)C2CCS(=O)(=O)C2)c(C#N)c(C)c1C,0,0.38846827,6086 -245454,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O,0,0.14446117,20729 -245462,NC(=O)N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1,0,0.5803505,1872 -245465,CCN(c1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)S(C)(=O)=O,0,0.22707681,14559 -245478,Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.2959116,10001 -245502,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1ccccc1F)C1CC1,0,0.18892738,17427 -245514,CC(C)Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.13999616,21028 -245522,Cc1ccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C,0,0.36625803,6860 -245527,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(OCc2c(C)noc2C)c1,0,0.6460004,1189 -245532,Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.16591436,19192 -245534,COc1ccc(C)cc1NC(=O)CCCN1C(=O)CN(C)C1=O,0,0.14914846,20395 -245548,Cc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14255103,20871 -245552,CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.14793696,20485 -245564,O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.15401538,20060 -245568,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccc(F)cc1,0,0.1659542,19188 -245570,CSCCC1NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O,0,0.07486609,23711 -245579,Cc1ccc(OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(Br)c1,0,0.46443242,3910 -245580,Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(C)n1C1CC1,0,0.2164281,15338 -245602,CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12,0,0.37021947,6707 -245605,CCOc1ccccc1N1CCN(C(=O)c2cc3ccccc3cc2OC)CC1,1,0.77327,382 -245608,COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1F,0,0.25586048,12466 -245610,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.25907183,12233 -245613,CCCCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17261948,18670 -245620,Cc1cc(C(=O)OC(C)C(=O)Nc2cccc(Cl)c2)on1,0,0.18095514,18040 -245634,Cc1csc2nc(COC(=O)c3cccc(N(C)C)c3)cc(=O)n12,0,0.21786682,15239 -245636,CC(OC(=O)c1c[nH]c2ccccc12)C(=O)N1CCCC1,0,0.18034399,18086 -245660,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccccc1,0,0.2619485,12067 -245661,Cc1ccccc1CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1,0,0.23627445,13839 -245682,CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCCC3C(=O)O)cc2)CC1,0,0.14417373,20759 -245694,O=C(COC(=O)c1c[nH]c2ccccc12)NC1CCCCC1,0,0.14765662,20517 -245696,CC(C(=O)N1CCc2ccccc21)n1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12148688,22142 -245719,N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.19203861,17203 -245725,O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,0,0.18817344,17480 -245733,CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.1855455,17671 -245741,O=S(=O)(c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.3616174,7029 -245743,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC,0,0.16374105,19356 -245746,COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccc3O)CC2)cc1,0,0.16970132,18896 -245760,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.20335968,16329 -245765,Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.117904276,22308 -245776,COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c2C)cc1OC,0,0.2455064,13189 -245783,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1,0,0.1428999,20846 -245791,O=C(C1=COCCO1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0,0.1295934,21693 -245799,CCOc1ccc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OCC,0,0.47338027,3706 -245810,O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1,0,0.18466382,17740 -245821,COc1ccccc1CNC(=O)c1ccccc1SCC(=O)NCc1ccco1,0,0.12026172,22204 -245823,CCOc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1,0,0.23017353,14304 -245826,O=C(CSc1nncs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.18122895,18022 -245827,O=C(COc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1713013,18781 -245831,N#Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1,0,0.12984017,21680 -245832,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15662,19879 -245853,O=C(CCSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14754114,20528 -245856,O=C1NCCO1,0,0.14196533,20904 -245865,COc1ccccc1-n1cnnc1SCC(=O)NC1CCCC1,0,0.21408214,15509 -245870,COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,0,0.26919934,11591 -245871,Cc1cc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)no1,0,0.39184836,5978 -245907,COc1cc(C(=O)NNC(=O)c2ccc3ccccc3n2)cc(OC)c1OC,0,0.65179145,1146 -245908,CC(C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1C(=O)C2CC=CCC2C1=O,0,0.14916994,20393 -245918,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(Cl)c1,0,0.30180618,9685 -245938,COc1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.14320327,20829 -245940,Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1C,0,0.11733093,22336 -245948,CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NC3CC3)s1)C2=O,0,0.06275484,23868 -245952,Cc1ccccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12,0,0.15821718,19774 -245962,CN(CC(=O)NC(=O)NC1CCCCC1)c1ccccc1,0,0.19779125,16780 -245964,CCN(Cc1ccc(OC)c(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18720396,17557 -245974,CC1CCC(NC(=O)COC(=O)c2cccnc2Cl)CC1,0,0.13395272,21420 -245986,O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1ccccc1Cl,0,0.5370139,2534 -245991,CCOc1ccc(N2C(=O)CSC2=NC#N)cc1,0,0.30032682,9772 -245995,COc1ccccc1CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.15240856,20183 -245998,O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.18698104,17573 -246036,O=C1CC(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1F,0,0.098575704,23133 -246043,CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccco2)CC1,0,0.34204578,7822 -246073,Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.21678422,15313 -246074,COc1ccc(C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.13932782,21076 -246076,Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(C)c1,0,0.15253848,20174 -246082,CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.23019964,14301 -246098,CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O,0,0.20778789,15987 -246114,Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.28763756,10466 -246118,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2N)CC1,0,0.1759434,18441 -246121,Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)c1,0,0.4974499,3210 -246127,O=C(NC1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12,0,0.62162375,1429 -246131,CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccccc1,0,0.32737988,8419 -246146,COc1ccc(CN(C)C(=O)CNC(=O)c2cccs2)c(OC)c1,0,0.100649565,23059 -246152,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCC2CCCO2)CC1,0,0.13737375,21198 -246157,CC(Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.120878026,22172 -246164,CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.19714867,16823 -246165,CC1CCC2(CC1)NC(=O)N(NC(=O)c1cc3ccccc3o1)C2=O,0,0.21489164,15445 -246182,COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,0,0.2329528,14108 -246199,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,0,0.10209533,22992 -246200,CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.14101803,20976 -246214,COc1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1,0,0.19116998,17266 -246217,O=S(=O)(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1,0,0.27409783,11294 -246220,COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(OC)c1,0,0.5455087,2385 -246222,Cc1cccc(C)c1OCC(=O)NCC1COc2ccccc2O1,0,0.2375679,13738 -246224,N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.11341675,22522 -246229,CON(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1,0,0.14893058,20414 -246255,O=S(=O)(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1,0,0.20328318,16334 -246269,Cn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O,0,0.44980353,4271 -246274,O=C1CC(c2ccc(O)cc2)Oc2ccccc21,0,0.36687395,6835 -246295,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C,0,0.16469882,19284 -246308,CCOc1ccc(Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OCC,0,0.2266569,14594 -246321,CC(=O)Nc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O,0,0.07772784,23646 -246352,CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.14327256,20822 -246353,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(OCc2ccccc2)cc1,0,0.14804001,20477 -246378,COc1ccc(NC(=O)CN(C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.15128398,20268 -246399,O=C1c2ccccc2NC(c2cccs2)N1O,0,0.4101303,5405 -246404,Cc1ccc(C)c(C(C)NC(=O)C2CC=CCC2C(=O)O)c1,0,0.105316006,22866 -246414,O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.13470177,21377 -246417,CCN(Cc1cccs1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.18128951,18012 -246422,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20547044,16163 -246428,O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.16574858,19205 -246446,CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(C)CO2)c2ccccc21,0,0.11331586,22527 -246464,COc1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.11012629,22650 -246466,Cc1ccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c(C)c1,0,0.24762851,13032 -246489,N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1,0,0.1735158,18609 -246506,COc1ccc(-c2ccnc3c(Br)c(C)nn23)cc1,0,0.40925765,5426 -246510,COc1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F,0,0.14407614,20772 -246525,CC(=O)c1sc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1,0,0.22947073,14351 -246566,CCOc1ccc(C(CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.16682225,19120 -246567,CC(=O)Oc1cccc(/C=N\NC(=O)C(=O)N/N=C/c2cccc(OC(C)=O)c2)c1,0,0.6100214,1555 -246626,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(Cl)cc1,0,0.31337625,9099 -246632,Cc1cc(C)c(NC(=O)COc2cccnc2[N+](=O)[O-])c(C)c1,0,0.43310857,4732 -246636,CC1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.12820436,21777 -246663,O=C1COc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)cc2N1,0,0.24018882,13546 -246670,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccco1,0,0.119951464,22215 -246673,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)cc1Cl,0,0.2007488,16552 -246674,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O,0,0.2081693,15956 -246697,COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)c2c1,0,0.6120595,1531 -246718,O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccccc1,1,0.39001817,6043 -246723,CC(=O)Nc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1,0,0.19257292,17150 -246730,COc1ccccc1CN(C)CC(=O)NC(=O)NC1CCCCC1,0,0.21085177,15766 -246740,CC1(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1(Cl)Cl,0,0.056067213,23912 -246753,CCCCn1c(C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.24664484,13092 -246771,CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NCCc1ccccc1,0,0.05744836,23905 -246826,O=C(NNC(=O)c1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2266706,14592 -246843,Cn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O,0,0.14561087,20651 -246857,COc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1,0,0.3265339,8459 -246865,CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1,0,0.3267584,8446 -246884,COCC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O,0,0.21250235,15642 -246893,O=C(CCOc1cccc(Br)c1)NNC(=O)COc1ccc(F)cc1,0,0.13605534,21290 -246922,Cc1ccc(SCC(=O)NCC2COc3ccccc3O2)cc1,0,0.23906557,13626 -246927,CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.27116483,11475 -246936,N#Cc1cccc(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)c1,0,0.11892205,22256 -246943,O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)NCc1ccco1,0,0.26737624,11710 -246953,COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)cc1OC,0,0.34190294,7831 -246968,CN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)Cc1ccccc1Cl,0,0.2309156,14253 -246983,C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1,0,0.40638745,5516 -246991,CC1CCCCC12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O,0,0.11554475,22435 -246998,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.17481712,18515 -247010,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1,0,0.21064334,15774 -247012,O=C(COC(=O)Cc1ccsc1)Nc1ccccc1Cl,0,0.16464382,19288 -247016,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1,0,0.18526891,17690 -247021,O=C(COC(=O)c1n[nH]c2ccccc12)NCCc1ccc(Cl)cc1,0,0.24339503,13340 -247033,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1,0,0.3926907,5948 -247042,CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,0,0.23524891,13914 -247063,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.19758761,16794 -247082,Nc1cc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)ccc1Cl,0,0.111198634,22608 -247089,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.15117785,20274 -247098,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)NC(N)=O)ccc1N1CCCC1,0,0.2758242,11195 -247124,COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OCC#N,0,0.3635885,6961 -247148,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)ccc1OCC#N,0,0.16895476,18956 -247171,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1,0,0.28746203,10478 -247194,C=CCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3,0,0.2484544,12976 -247215,Cc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.37705484,6457 -247216,Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1,0,0.25505236,12519 -247237,COc1ccc(NC(=O)COC(=O)CNC(=O)COc2ccccc2)cc1OC,0,0.12903893,21731 -247244,O=C(CN1CCCCC1)NC(=O)NC1CCCCC1,0,0.26326466,11979 -247247,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.065731004,23837 -247253,COc1ccc2c(CC(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1,0,0.41106892,5367 -247254,CCCCN(C(=O)Cn1c(=O)cnc2ccccc21)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.075041585,23707 -247257,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc2c1CCC2,0,0.13271508,21495 -247264,CCCCN(C(=O)c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.113375746,22525 -247298,COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-],0,0.19111839,17270 -247306,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)NC1CCS(=O)(=O)C1,0,0.19285767,17131 -247309,COc1ccc(CC(=O)OCC(=O)NC2CCCCC2)cc1,0,0.16739495,19076 -247337,CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OCC,0,0.24063422,13520 -247362,CCNc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.19293983,17125 -247371,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C,0,0.21518572,15426 -247379,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.12767135,21801 -247402,O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCc1ccco1,0,0.22719406,14551 -247403,CC1CC(C)CN(C(=O)COC(=O)c2cn(C)c3ccccc23)C1,0,0.073679134,23728 -247409,Cc1csc(SCC(=O)Nc2cccc(C)c2C)n1,0,0.25134072,12776 -247412,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.1208097,22179 -247414,CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.21260612,15637 -247422,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)C1CCS(=O)(=O)C1,0,0.12873062,21754 -247426,Cc1ccc(C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.13245592,21509 -247444,O=C(Nc1ccccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.21933669,15135 -247464,O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.107443586,22776 -247471,O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.30266118,9634 -247478,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc(-n2cnnn2)cc1,0,0.7126988,688 -247492,CN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.22572482,14658 -247496,CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.123000726,22048 -247509,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.15714806,19846 -247511,COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccn2)c1,0,0.30346462,9581 -247534,Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)oc2C)cc1,0,0.23108454,14245 -247538,CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1cccc2ccccc12,0,0.34262386,7798 -247546,COc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N1CCCCC1,0,0.11130697,22605 -247552,CC(NC(=O)CNC(=O)c1ccccc1F)c1ccc(-n2ccnc2)cc1,0,0.12571502,21913 -247573,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1,0,0.19987875,16621 -247595,Cn1nc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c2ccccc2c1=O,0,0.17652129,18386 -247599,Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1,0,0.13604788,21291 -247609,Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)oc2c(Cl)cccc12,0,0.21734512,15274 -247619,CS(=O)(=O)c1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.27931246,10995 -247623,CC(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c1,0,0.1917922,17220 -247647,O=C(NCC1(N2CCCCC2)CCCCC1)c1cncc(Br)c1,0,0.27985698,10968 -247656,CCc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1,0,0.5296563,2636 -247665,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1,0,0.20158875,16483 -247671,CC(=O)c1cccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.22267462,14894 -247700,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12423714,21981 -247703,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NC1CC1,0,0.26013672,12161 -247729,O=C(CN1CCCC1c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.12651421,21863 -247791,COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.20309861,16349 -247794,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1,0,0.16812548,19022 -247813,CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-],0,0.26776752,11686 -247818,COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC,0,0.16482836,19268 -247848,Cn1c(CC(=O)NNC(=O)c2ccc(F)cc2Cl)nc2ccccc21,0,0.37948236,6383 -247853,O=C(Nc1ccc(SC(F)F)cc1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.22939765,14356 -247859,CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1,0,0.13876124,21113 -247866,Cc1cccc(-n2nnnc2SCC(=O)NCC2(N3CCOCC3)CCCCC2)c1C,0,0.16638793,19158 -247904,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.15714687,19847 -247916,COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1,0,0.12614691,21886 -247917,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(OC(F)F)cc3)CC2)cc1,0,0.2187446,15175 -247919,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,0,0.29474464,10067 -247928,COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1,0,0.27710038,11106 -247931,COc1ccc(NC(=O)CN(C)CC(=O)N(C)C2(C#N)CCC(C)CC2)cc1,0,0.171187,18791 -247938,Cc1ccc(C)c(OCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1,0,0.31725535,8909 -247940,CSc1cccc(NC(=O)COC(=O)c2ccccn2)c1,0,0.15755317,19817 -247976,COc1ccc(CNC(=O)COC(=O)C(CCSC)NC(=O)c2ccco2)cc1OC,0,0.07715086,23665 -247978,CN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.19773994,16782 -247988,CCCN(C(=O)C1CCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14522767,20679 -247995,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,0,0.18363129,17835 -248006,CCC(C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1,0,0.2853088,10617 -248013,COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)cc1,0,0.17550029,18474 -248016,CCOc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.16033684,19607 -248039,O=C(CNc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.24839373,12978 -248051,CCCCn1c(N)c(N(C)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O,0,0.3729697,6607 -248085,CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18437968,17770 -248114,COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC,0,0.14033839,21012 -248117,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccs1,0,0.20529845,16172 -248120,COc1cccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1,0,0.5201343,2779 -248123,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccco1,0,0.1531948,20124 -248137,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.20654738,16085 -248146,O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.27049723,11512 -248152,CCN(C(=O)C(C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1,0,0.15173057,20234 -248153,Cc1cc(OCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl,0,0.15953597,19689 -248170,COc1cccc(NC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)c1,0,0.108482994,22731 -248179,C=C(C)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,0,0.19835775,16745 -248183,CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.25637934,12432 -248185,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)CC2)cc1,0,0.20793866,15973 -248189,COc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1,1,0.13705976,21220 -248195,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Cl,0,0.22692241,14573 -248210,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(F)ccc1F,0,0.20935263,15878 -248223,CCOc1ccc2oc(C(=O)OCC(=O)N3CCCC(C)C3)c(C)c2c1,0,0.1894763,17382 -248231,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1C,0,0.30314815,9601 -248239,Cc1cc(Cl)cc(C)c1OCC(=O)N1CCN(c2ncccn2)CC1,0,0.13380931,21424 -248242,COc1ccc(C(=O)NCC(=O)OCc2c(Cl)cccc2Cl)cc1OC,0,0.16727914,19083 -248253,O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccc(O)c1,0,0.2452872,13205 -248258,CCc1cccc(C)c1NC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.6657541,1030 -248259,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,0,0.5563756,2224 -248261,CCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(=O)n(C)c1=O,0,0.37964505,6379 -248276,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.2948467,10062 -248299,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.14540994,20669 -248308,CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O,0,0.16479473,19273 -248313,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1,0,0.46256986,3958 -248372,O=C(COC(=O)Cc1ccccc1F)Nc1ccccc1[N+](=O)[O-],0,0.12217133,22102 -248373,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)cc1,0,0.19615836,16882 -248379,CCC(NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc(C)cc1,0,0.15479596,20012 -248381,CCCCN(C(=O)COC(=O)c1nc2nccc(C)n2n1)C1CCS(=O)(=O)C1,0,0.098786384,23126 -248402,CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.13084875,21608 -248414,O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCCC1,0,0.22631134,14618 -248434,O=C(COC(=O)CCNS(=O)(=O)c1cccs1)Nc1ccccc1,0,0.20503406,16195 -248445,O=C(OCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.27478945,11257 -248458,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)cc1,0,0.1306006,21629 -248475,O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.13955808,21055 -248480,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.24163471,13459 -248492,O=C(NCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.33164555,8247 -248499,Cc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1,0,0.25488335,12530 -248501,COc1ccc(CNC(=O)C(C)N2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.25693318,12384 -248508,CC(C)CCNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1,0,0.13940254,21068 -248516,Cc1ccc(CN(C)C(=O)COC(=O)C2CC3CCCC(C2)C3=O)c(C)c1,0,0.17394748,18574 -248521,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.16609548,19180 -248529,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,0,0.13794188,21166 -248536,N#CCCN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.2031325,16345 -248538,Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.18587479,17642 -248540,COc1ccc(NC(=O)CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.25979578,12184 -248547,CCCCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.23142011,14223 -248559,COc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.18253146,17917 -248570,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccc(Cl)cc1C,0,0.21110915,15741 -248580,Cc1cccc(C)c1NC(=O)CNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.38703796,6131 -248582,CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.29957896,9813 -248583,Cc1cc(S(=O)(=O)N2CCN(CC(=O)NC(C)(C#N)C3CC3)CC2)ccc1Br,0,0.14839177,20454 -248586,Cc1occc1-c1nnc(SCC(=O)NC2(C#N)CCCC2)n1C,0,0.17923364,18166 -248594,CC1CCC2(CC1)NC(=O)N(CC(=O)NC(C)c1ccc(F)c(F)c1)C2=O,0,0.121638425,22130 -248596,Cc1cccc(NC(=O)CNC(=O)COc2cccnc2[N+](=O)[O-])c1C,0,0.32275406,8630 -248610,CC1c2cccn2CCN1S(=O)(=O)c1ccccc1,0,0.35731602,7192 -248635,Cc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)N2CCC(C)CC2)cc1,0,0.2875718,10471 -248645,CC1(c2ccccc2)NC(=O)N(CC(=O)NCC2CCCO2)C1=O,0,0.1660758,19181 -248649,O=C(Cc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18773748,17515 -248656,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1ccco1,0,0.3433161,7768 -248665,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)c(F)c3F)nc2n1,0,0.1684248,18995 -248669,Cc1cccc(C)c1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.28318912,10756 -248672,COc1ccc(Br)c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.17390764,18578 -248673,O=C(OCc1c(F)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18188773,17966 -248702,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1C,0,0.045170426,23954 -248710,COc1ccc(OC)c(S(=O)(=O)NCC(=O)NC2CCCCCC2)c1,0,0.20740245,16016 -248729,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1,0,0.13668461,21245 -248732,O=C(COC(=O)c1ccco1)NCCc1ccc(Cl)cc1,0,0.0798004,23604 -248747,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NC(C)(C#N)C1CC1,0,0.15799865,19790 -248749,O=C(COC(=O)c1ccc(F)cc1Cl)NC1CCS(=O)(=O)C1,0,0.14758208,20525 -248750,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)cc1,0,0.19105208,17280 -248770,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1,0,0.17448734,18535 -248771,COc1ccc(C(=O)NNC(=O)COC(=O)c2sccc2C)cc1,0,0.2102844,15807 -248790,CCOc1ccccc1C(=O)NC(C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C(C)C,0,0.1974707,16804 -248794,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccccc1,0,0.17338419,18616 -248807,CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.13841654,21138 -248820,CCCCOc1ccc(C(=O)NCC(=O)NC2CC2)cc1,0,0.1557781,19943 -248833,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)c1C,0,0.2868688,10518 -248839,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.16289347,19414 -248885,N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.15239984,20184 -248891,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.19038738,17327 -248906,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2,0,0.1809428,18041 -248908,COc1cccc(OC)c1C(=O)OCC(=O)NC1CCCCCC1,0,0.15717393,19843 -248913,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.2679368,11679 -248918,CC(OC(=O)Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1,0,0.23753816,13740 -248922,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccccc1,0,0.26633647,11776 -248937,CCn1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,0,0.14705417,20562 -248943,COc1cc(C(O)C(=O)O)ccc1O,0,0.29572916,10014 -248951,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.054366603,23922 -248959,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1,0,0.056470964,23909 -248978,O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O,0,0.62338287,1409 -248983,O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1,0,0.44971347,4274 -248988,CC(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,0,0.2318617,14188 -248989,Cc1nn(CSc2c(F)c(F)c(F)c(F)c2F)c(C)c1[N+](=O)[O-],0,0.38575378,6164 -249032,CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21,0,0.41207588,5343 -249063,COc1ccc(CCNC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.17935981,18162 -249072,CCOc1ccccc1C(=O)NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17870268,18207 -249081,N#CC1(NC(=O)CSc2nnc(C3CC3)n2C2CC2)CCCCC1,0,0.14278558,20859 -249084,O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC2CC2)CC1,1,0.16196911,19495 -249087,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1,0,0.14384246,20786 -249089,COc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,0,0.12993601,21672 -249104,COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1,0,0.28598002,10572 -249107,O=C(NCCOc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.52182907,2755 -249111,Cc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.597522,1674 -249119,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1,0,0.22792576,14488 -249124,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCCC1,0,0.19258563,17147 -249133,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(C)=O)cc1OC,0,0.12385993,21998 -249151,COc1ccc(CCNC(=O)COC(=O)c2ccc(OC)cc2OC)cc1,0,0.16705889,19102 -249162,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCCC1,0,0.2592892,12220 -249172,CSCCC(NC(=O)c1ccco1)C(=O)NCCc1ccc(F)cc1,0,0.071496606,23758 -249181,CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.1017196,23011 -249210,CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2C)C1=O,0,0.13941471,21066 -249212,N#Cc1ccccc1OCC(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.1760077,18433 -249213,COc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1,0,0.25156382,12762 -249217,CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC1CC1,0,0.09496579,23243 -249264,NC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.14195809,20905 -249269,O=C(COC(=O)CCC1CCCC1)Nc1ccc(F)cc1,0,0.16614152,19178 -249274,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.1596194,19680 -249305,O=C(COC(=O)/C=C/c1ccccc1Cl)NC1CCCC1,0,0.18944207,17384 -249310,CC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O,0,0.21422817,15498 -249314,COc1cccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1,0,0.20556174,16155 -249335,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCc2ccc3c(c2)OCCO3)cc1,0,0.10229328,22980 -249338,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4ccccc34)CC2)c1C,0,0.46548203,3882 -249339,CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.16882803,18962 -249357,Nc1c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.29036126,10304 -249362,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.16152845,19527 -249364,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1,0,0.3548244,7298 -249369,CC(C)CN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1,0,0.37276864,6617 -249372,Cc1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)cc1,0,0.20800985,15968 -249376,O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.34855855,7544 -249389,COc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1C,0,0.2247261,14717 -249390,COc1cc(C)cc(OC)c1OCC(=O)Nc1cc(C)on1,0,0.2938843,10112 -249400,Cc1cc(CN2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)no1,0,0.13613023,21281 -249404,COc1cccc(C(=O)OC(C)C(=O)NCC2CCCCC2)c1,0,0.12068325,22186 -249406,COCCCn1c(C)cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1C,0,0.17404696,18566 -249408,Cc1occc1-c1nnc(SCC(=O)NC2CCC(C)CC2)o1,0,0.18858528,17453 -249410,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccccc1,0,0.49907818,3178 -249412,O=S(=O)(c1cccc(Br)c1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.48219532,3534 -249417,Cc1cccc2sc(NC(=O)Cn3c(C)csc3=O)nc12,0,0.2922874,10203 -249428,Cc1cc(C)cc(C(=O)OCC(=O)N2CCCCCC2)c1,0,0.14014812,21018 -249431,Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.20369375,16304 -249445,CCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.09632979,23206 -249449,COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1,0,0.23851444,13673 -249462,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)c1,0,0.20292968,16368 -249474,CC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O,0,0.12169492,22126 -249477,CCc1noc(C)c1C(=O)OC(C)C(=O)c1c(C)[nH]c2ccccc12,0,0.41021112,5402 -249499,CCCN(C(=O)C1CC(=O)N(c2ccccc2C(C)CC)C1)C1CCS(=O)(=O)C1,0,0.08130622,23576 -249532,Cc1nn(CC(=O)NC2CCC(C)CC2)c(C)c1[N+](=O)[O-],0,0.18178007,17982 -249554,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)noc3C)CC2)c(C)c1,0,0.3147575,9032 -249556,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(C)c1=O,0,0.057484947,23904 -249561,COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)C2CCCO2)c1,0,0.2823131,10808 -249572,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c1C,0,0.38088354,6331 -249578,COc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1S(=O)(=O)N1CCOCC1,0,0.26598388,11797 -249590,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2C)ccc1N1CCOCC1,0,0.47226655,3737 -249611,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.107234076,22787 -249615,Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1,0,0.13343349,21445 -249619,Cn1cc(C(=O)OCC(=O)NC2CCCCC2)c2ccccc21,0,0.1089136,22713 -249623,CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)c1cc(C(=O)O)ccc1Cl,0,0.34287465,7788 -249626,CC(C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1ccc(F)cc1,0,0.26860768,11633 -249636,CCc1ccc(N2CC(C(=O)NCC(C)(C)N3CCOCC3)CC2=O)cc1,0,0.07814152,23639 -249643,CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.12506911,21950 -249653,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c1,0,0.09366907,23280 -249662,O=S(=O)(Nc1ccccc1F)c1ccc(Cl)nc1,0,0.40169927,5651 -249667,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC1CC1,0,0.11209537,22580 -249687,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.28598595,10570 -249701,CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccccc2Br)cc1,0,0.23928553,13606 -249706,CC(C)n1nc(C(=O)NC2CCCCCC2)c2ccccc2c1=O,0,0.19336556,17090 -249711,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.2503616,12832 -249729,CS(=O)(=O)c1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1,0,0.37007466,6712 -249752,CC(C)Oc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.14614207,20617 -249758,Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2s1,0,0.26738814,11708 -249760,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(c1)NC(=O)CS2,0,0.25791955,12311 -249772,O=C(CN1C(=O)C2CCCCC2C1=O)NC1CCCc2ccccc21,0,0.13024144,21651 -249781,Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1,0,0.24561046,13180 -249791,COc1ccc(OC)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.25035375,12833 -249800,NC(=O)NC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.11607138,22405 -249801,Cc1nc(C)c(C(=O)OCC(=O)N(C)c2ccccc2)s1,0,0.17553762,18470 -249812,COc1ccc(Cl)cc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.42469046,4964 -249813,CC1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.15524042,19985 -249814,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17084074,18810 -249842,COc1cc(OC)cc(C(=O)NNC(=O)CCCOc2ccc(C(C)=O)cc2)c1,0,0.31164753,9175 -249846,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1,0,0.16644482,19152 -249849,COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccccc2)cn1N,0,0.44045508,4519 -249861,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CO)cc1,0,0.18286137,17890 -249884,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCCC1,0,0.11605509,22407 -249885,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cnc(Cl)c(Cl)c1,0,0.2265034,14604 -249890,O=C(NCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1738846,18585 -249893,CC(C)c1ccccc1NC(=O)CSc1cccc[n+]1[O-],0,0.25882697,12254 -249931,Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCOCC2)c2ccccc2)cc1,0,0.17642865,18392 -249937,Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc(C)c1C,0,0.37167928,6651 -249938,O=C(NCc1ccc(Cl)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.27777836,11063 -249943,CCCCn1c(N)c(N(C)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.16947441,18913 -249944,COCc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.23799928,13717 -249948,CCOc1ccccc1NC(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1,0,0.13084695,21609 -249950,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl,0,0.257514,12339 -249972,CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1,0,0.07613599,23684 -249989,CC(=O)Nc1cccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.32982397,8319 -250000,COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c1,0,0.34409606,7721 -250001,COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.18290801,17884 -250004,Cc1nnc(SCC(=O)NCC2COc3ccccc3O2)s1,0,0.15246446,20180 -250005,O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccco1,0,0.1507694,20304 -250011,CCCCn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O,0,0.18289419,17885 -250013,CCOc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,0,0.20097136,16534 -250014,O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.1951743,16947 -250019,COc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCOCC2)cc1,0,0.42734596,4890 -250022,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.24468468,13259 -250030,Cc1ccccc1CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1,0,0.10196313,22995 -250052,CC(C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15338604,20109 -250059,Cc1ccccc1NC(=O)Cc1nc(COC(=O)C(NC(=O)c2ccccc2C)C(C)C)cs1,0,0.08137342,23574 -250060,Cc1cc(F)ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15647522,19886 -250086,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc([N+](=O)[O-])cc1,0,0.16904123,18952 -250090,CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCC(c2ccccc2)=N1,0,0.26557887,11835 -250111,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCC3)c1)C2=O,0,0.099469125,23101 -250113,COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1F,0,0.3958044,5841 -250115,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O,0,0.25498757,12524 -250121,CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(C2CC2)n1C1CC1,0,0.12899397,21737 -250123,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.26576942,11813 -250132,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2,0,0.09451902,23254 -250136,N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.25328094,12647 -250145,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C2CC2)n1N,0,0.13088574,21602 -250148,Cc1ccc(C)c(Sc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)c1,0,0.36327428,6978 -250155,NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.1223931,22083 -250166,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1,0,0.116255805,22392 -250167,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC3CCCCC3)C2=O)cc1,0,0.20219968,16437 -250170,CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F,0,0.082617566,23545 -250187,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.19757698,16796 -250194,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.11002967,22651 -250200,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccccc1,0,0.17910929,18176 -250240,CCC(C)c1ccc(S(=O)(=O)N2CCN(CC(O)COCC3CCCO3)CC2)cc1,0,0.12733535,21821 -250241,CCc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.2414283,13475 -250245,CCOc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(CC)CC,0,0.23011003,14310 -250266,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,0,0.3377009,7995 -250279,COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.2041963,16262 -250282,CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1,0,0.06960363,23788 -250310,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NNC(=O)c2cccs2)c1,0,0.18228632,17936 -250320,COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cccnc1Cl,0,0.25698015,12379 -250329,CC(=O)c1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(F)c1,0,0.24911056,12922 -250347,O=S(=O)(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21271257,15629 -250348,Cc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C,0,0.2805968,10914 -250362,Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.18069816,18058 -250399,O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCCN1CCOCC1,0,0.27970994,10976 -250403,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCCC1,0,0.18587224,17643 -250414,CC(C)n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.27502733,11245 -250424,Cc1cccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)c1C,0,0.4725249,3730 -250432,N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.11241434,22563 -250441,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCNC1=O,0,0.15169103,20238 -250442,N#Cc1ccc(OCC(=O)NC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.13623038,21276 -250453,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1,0,0.18872409,17440 -250458,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1,0,0.36899975,6751 -250460,O=C(Cn1nnc(-c2ccccc2)n1)NC(=O)NC1CCCC1,0,0.11436106,22482 -250462,CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccc(Cl)cc3)nc2)CC1,0,0.20482448,16213 -250464,Cc1noc(C)c1C(=O)Nc1nc(-c2ccc(F)cc2)cs1,0,0.39604402,5831 -250466,CN(CC(=O)Nc1ccc(F)cc1)CC(=O)NC1CCCCC1,0,0.1877342,17516 -250470,COc1cccc(CN(C)S(=O)(=O)c2c(C)noc2C)c1OC,0,0.37245983,6627 -250478,Nc1c(C(=O)CSc2nnc(-c3ccccc3F)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.2716364,11445 -250486,CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,0,0.117987454,22304 -250497,COc1ccc(C(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1,0,0.2091306,15897 -250500,Nc1c(C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c(=O)n1C1CC1,0,0.24030003,13538 -250507,CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCCC1,0,0.1580658,19786 -250524,O=C(CSc1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.27190465,11431 -250542,Cc1occc1-c1nnc(SCC(=O)NC2CCCCC2)o1,0,0.21958861,15116 -250543,O=C(OCC(=O)N1CCCC1)c1ccccc1C(=O)c1ccccc1,0,0.18221958,17938 -250548,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccc(F)cc2)c1,0,0.20170602,16472 -250559,CCC(C)N(C(=O)CSc1nc(C)nc2ccccc12)C1CCS(=O)(=O)C1,0,0.21916063,15149 -250561,CCCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O,0,0.17440908,18539 -250563,COc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F,0,0.18968809,17367 -250567,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1777004,18283 -250583,CCOc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.22460467,14730 -250586,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O,0,0.17394544,18575 -250590,O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.51182586,2936 -250602,O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.20947234,15870 -250606,COc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.59477097,1701 -250614,COC(=O)c1ccc(COC(=O)CNC(=O)c2cccc(OC)c2)o1,0,0.11280426,22545 -250622,COc1cc(C)ccc1OCC(=O)Nc1ccccc1N1CCOCC1,0,0.24566963,13173 -250624,Nc1c(C(=O)CSc2nc(-c3ccccc3)cs2)c(=O)[nH]c(=O)n1C1CC1,0,0.19986972,16623 -250684,O=C(COC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.19941528,16670 -250687,O=C(COC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.1745076,18533 -250710,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1cc(Cl)ccc1Cl,0,0.28632066,10546 -250716,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)c(=O)[nH]c1=O,0,0.29567307,10017 -250728,Cc1cc(OCC(=O)OCC(=O)NCC2CCCO2)ccc1Cl,0,0.16235283,19463 -250733,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1ccc(C(N)=O)cc1,0,0.2624255,12028 -250751,CCOc1ccc(C(C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC,0,0.17916958,18172 -250754,CCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O,1,0.19064847,17313 -250761,COc1ccccc1C(C)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.09646225,23195 -250763,CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1,0,0.31940335,8805 -250791,CN(CC(=O)NCCc1ccccc1)CC(=O)Nc1ccc(F)cc1,0,0.12083615,22176 -250797,O=C(COC(=O)Cc1ccc(Cl)cc1)NC1CCCC1,0,0.17569454,18461 -250808,O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,0,0.6370611,1275 -250817,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCC2c2cccs2)CC1,0,0.13237634,21519 -250823,COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc(OC)c1,0,0.4255247,4946 -250850,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccccc1,0,0.22180392,14965 -250867,O=C(COc1ccc(Br)cc1)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.25831115,12283 -250870,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Br)cc1,0,0.1762867,18405 -250878,COc1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1,0,0.24715853,13056 -250885,O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1ncc(Cl)cc1Cl,0,0.26347086,11966 -250910,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c(C)o1,0,0.23126282,14231 -250915,CC(OC(=O)c1cn(C)c2ccccc12)C(=O)N(C)c1ccccc1,0,0.13839018,21141 -250917,COc1ccccc1CNC(=O)COC(=O)c1c[nH]c2ccccc12,0,0.1845973,17749 -250939,CCC(C)(C)C1CCc2[nH]nc(C(=O)NCCCNC(=O)OC(C)(C)C)c2C1,0,0.16846915,18991 -250942,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N)cc1,0,0.513581,2896 -250946,O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1,0,0.1197596,22224 -250964,CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1,0,0.24360126,13328 -250972,COc1ccc(OC)c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1,0,0.20055477,16567 -250980,CCCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1,0,0.1743188,18547 -250984,O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccc(F)cc1,0,0.08188017,23560 -250987,CN(CCOc1ccccc1)S(=O)(=O)c1ccccc1C#N,0,0.32146546,8698 -250989,Cc1cccc(OCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1C,0,0.30155167,9700 -250998,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)Nc1cccc(Br)c1,0,0.05526637,23916 -250999,COc1cccc(/C=C/C(=O)NNC(=O)c2ccco2)c1OC,0,0.43391183,4705 -251011,N#Cc1ccsc1NC(=O)C1=COCCO1,0,0.32318366,8605 -251023,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.24675149,13087 -251037,COc1ccccc1C(=O)NC(=O)CSc1nnc(N)s1,0,0.1411363,20967 -251043,COc1ccc(CN(C)C(=O)CCC(=O)c2cc(C)sc2C)c(OC)c1,0,0.17777131,18274 -251068,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F,0,0.16869822,18971 -251078,O=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.22991866,14324 -251079,C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.11296491,22541 -251084,Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1,0,0.23927952,13608 -251103,CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1,0,0.0976607,23155 -251105,O=S(=O)(c1ccc(SCc2ccccc2F)nc1)N1CCCC1,0,0.083468676,23529 -251145,COc1ccccc1-n1cnnc1SC(C)C(=O)NCC1CCCO1,0,0.087337494,23436 -251146,Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)s1,0,0.45060202,4246 -251164,COCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O,0,0.24123186,13484 -251170,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCc1ccccc1,0,0.21518251,15427 -251174,O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.118138865,22293 -251188,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1,0,0.12977953,21685 -251242,CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1,0,0.23315206,14090 -251243,O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.16679795,19123 -251261,CCOc1ncccc1C(=O)OCC(=O)N1c2ccccc2CC1C,0,0.24821204,12988 -251265,Cc1noc(C)c1C(=O)Nc1nc2ccccc2s1,0,0.5115343,2944 -251278,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCOCC1,0,0.13940378,21067 -251281,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O,0,0.17016806,18861 -251287,O=C(CSc1nnc(-c2cccs2)n1C1CC1)NCC1CCCO1,0,0.18488449,17718 -251294,CCCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.10911092,22698 -251299,Cc1ccc(OCCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1,0,0.193064,17118 -251313,Cc1cccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1,0,0.2522411,12721 -251320,CC1CCCCN1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-],1,0.13299574,21476 -251329,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1,0,0.10570237,22848 -251341,CCOc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OCC,0,0.1986068,16727 -251342,COc1ccc(CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1OC,0,0.1472142,20551 -251349,CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2F)n1,0,0.14905505,20403 -251352,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)Nc1ccc(OC)cc1,0,0.15776467,19804 -251360,COc1ccc(CC(=O)NC(C)c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1,0,0.2513128,12778 -251380,COc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)c(OC)c1,0,0.30241743,9652 -251401,O=C(COc1ccc(Br)cc1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.23524697,13915 -251412,CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C)cc3)c2)CC1,0,0.52087957,2765 -251420,O=S(=O)(c1ccc2c(c1)CCN2)N1CCCC1,0,0.1973508,16811 -251425,COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.18307576,17873 -251435,O=C(COC(=O)c1ccc(F)cc1F)NCCC1=CCCCC1,0,0.14467706,20717 -251437,COc1ccc(C(=O)C(C)OC(=O)c2sc(C)nc2C)cc1,0,0.3223488,8649 -251455,Cc1cccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.25257152,12698 -251466,CCc1ccc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.0974769,23164 -251467,CN(C)C1(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)CCCCC1,0,0.28308612,10761 -251472,COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c1,0,0.16510925,19251 -251478,CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.1330198,21474 -251484,CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1,0,0.25581983,12469 -251493,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.1790306,18179 -251499,O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16087905,19571 -251505,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.15759714,19815 -251508,O=C(Nc1ccc(Cl)cc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1,0,0.44480535,4412 -251511,O=C(CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1ccccc1Cl,0,0.1270395,21835 -251526,CCOc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1OC,0,0.3797467,6375 -251546,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3C)CC2)c(C)c1,0,0.116550684,22377 -251554,C=CCn1c(COc2ccc(OC)cc2)nnc1SC(C)C(=O)NC1CC1,0,0.1685385,18984 -251559,Cc1noc(C)c1COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.56346524,2103 -251562,Cc1cccnc1NC(=O)c1ccco1,0,0.22216454,14938 -251564,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(OC)c1,0,0.21456642,15473 -251575,Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1,0,0.256662,12405 -251584,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccccc1F,0,0.3699673,6717 -251595,Cc1csc(NC(=O)c2cc(C)on2)n1,0,0.21291354,15613 -251598,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC1)C2=O,0,0.066287585,23828 -251602,COc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)c(OC)c1,0,0.20808217,15963 -251606,NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.22501239,14698 -251616,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C,0,0.3816167,6315 -251618,CCc1ccc(NC(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.21078269,15770 -251630,CCN(C(=O)CSc1nnc(-c2ccccc2OC)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.282925,10768 -251635,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCCO1,0,0.18845066,17459 -251642,Cc1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1,0,0.404544,5562 -251645,CSCCC(NC(=O)c1ccccc1)C(=O)N1CC(C)OC(C)C1,0,0.0999743,23086 -251649,COc1cccc(NC(=O)c2ccccc2OCc2c(C)noc2C)c1,0,0.49694496,3221 -251667,CS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.13216847,21528 -251674,O=C(Cc1cccs1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.26323614,11983 -251675,COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.16004299,19641 -251683,CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1,0,0.24047738,13526 -251685,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)CCCOc2ccccc2)cc1,0,0.24015458,13548 -251691,Cc1ccc(C(=O)NC(C(=O)OCc2cn3cc(Cl)ccc3n2)C(C)C)cc1,0,0.15621518,19905 -251705,CCC(C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccccc1,0,0.1857952,17648 -251727,CC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,0,0.1415159,20932 -251729,CCSc1nnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,0,0.15118724,20273 -251748,CCNc1nnc(SCC(=O)NC2CCCCCC2)s1,0,0.16742875,19074 -251750,CCn1cnnc1SCC(=O)NCC1COc2ccccc2O1,0,0.12435022,21976 -251764,Cc1noc(C)c1S(=O)(=O)NCc1cccc(Cl)c1,0,0.27506366,11242 -251774,Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccncc1,0,0.2264701,14607 -251783,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccco1,0,0.13264662,21500 -251798,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(F)c(F)cc1Cl,0,0.356887,7205 -251812,COc1ccc(C(C)=O)cc1CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.16999084,18874 -251818,C=CCn1c(COc2ccc(F)cc2)nnc1SC(C)C(=O)NCC1CCCO1,0,0.11717363,22345 -251821,Cc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.12821376,21776 -251838,Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccco1,0,0.27920452,10999 -251842,Cc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.15350717,20097 -251862,CC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.116612926,22375 -251872,O=C(COc1ccc(Br)cc1)NCCCN1CCCC1=O,0,0.13312542,21468 -251875,CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1,0,0.21399257,15520 -251881,COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCCC1,0,0.11426108,22488 -251883,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(Br)ccc1Cl,0,0.25586516,12464 -251891,O=C(O)C1CCCCN1C(=O)c1cc2c(s1)CCCCC2,0,0.24537605,13199 -251919,COC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2)sc2c1CCC(C)C2,0,0.24483728,13247 -251922,O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17090043,18806 -251925,CC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(Cl)c1,0,0.27751333,11084 -251926,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC2CCCC2)cc1,0,0.14308958,20838 -251941,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.10459905,22893 -251952,Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2,0,0.1685511,18981 -251973,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22404836,14778 -251974,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.24246947,13401 -251988,COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC,0,0.1362442,21274 -252002,Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(O)cc2)c2ccccc2)c1,0,0.4050334,5547 -252013,O=C(COc1ccccc1F)Nc1ccccc1C(=O)NC1CC1,0,0.18859725,17452 -252033,O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccs1,0,0.13550434,21325 -252041,Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccs2)c1Cl,0,0.26960185,11573 -252049,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)CN(C)C1=O,0,0.08926367,23392 -252087,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CC2)cc1,0,0.49664944,3225 -252091,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1,0,0.14057979,20997 -252105,CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C,0,0.23082985,14259 -252121,CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,0,0.208875,15915 -252122,CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CCS(=O)(=O)C1,0,0.11023951,22642 -252124,CCOc1ccc(-c2nnc(SCC(=O)NC3CC3)o2)cc1,0,0.17233217,18694 -252134,CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.35700974,7200 -252142,CCc1cccc(NC(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1,0,0.1471438,20558 -252155,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCC1,0,0.20665191,16076 -252183,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.18454733,17755 -252205,CC(OC(=O)Cc1c[nH]c2ccccc12)C(=O)c1ccccc1,0,0.2650218,11872 -252208,CC(OC(=O)c1cccs1)C(=O)NC1CCCCC1C,0,0.13601334,21294 -252211,CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15217978,20206 -252217,CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N(C)C)CCCCC3)c2)cc1,0,0.23922668,13614 -252218,O=C(Nc1ccccc1N1CCOCC1)c1ccncc1,0,0.25885478,12252 -252242,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(Br)c1,0,0.16442,19304 -252244,CCc1ccccc1OCC(=O)OCC(=O)Nc1cc(C)on1,0,0.107395895,22780 -252246,COc1cc(C(=O)OCc2ccccc2C#N)ccc1OCC(=O)N1CCOCC1,0,0.09289213,23295 -252265,CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.20026767,16584 -252268,Cc1cc(=O)oc2cc(OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(Cl)cc12,0,0.13519083,21342 -252278,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC,0,0.28723526,10490 -252280,COc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)Nc1ccc(Br)cc1,0,0.2853148,10615 -252300,O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.2836776,10719 -252305,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1,0,0.1966195,16846 -252310,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1ccc(OC)cc1,0,0.22872993,14417 -252324,COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC,0,0.24327938,13346 -252332,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1,0,0.26871464,11629 -252336,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)c(F)c1F,0,0.13056865,21631 -252340,CC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1,0,0.33610836,8053 -252346,Cc1ccc(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.30829868,9336 -252357,Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)nc1,0,0.58896077,1771 -252373,O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.1603909,19603 -252376,Cc1ccsc1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.14714831,20556 -252378,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,0,0.19310346,17113 -252379,CCOC(=O)c1sc(NC(=O)C2CSC3(C)CCC(=O)N23)nc1C,0,0.11314729,22534 -252398,O=C(COC(=O)/C=C/c1ccco1)NC1CCCCC1,0,0.28817293,10435 -252405,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.089008406,23401 -252414,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2c(c1)OCO2,0,0.15361865,20088 -252415,CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.18174417,17987 -252428,Cc1cc(N2CCCC2)ccc1NC(=O)COc1ccccc1,0,0.21042897,15795 -252436,CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.32858312,8364 -252445,CCN(C(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2)C1CCCCC1,0,0.19126894,17259 -252446,O=C(COC(=O)c1ccccc1O)NC(=O)c1ccc(OC(F)F)cc1,0,0.38271433,6274 -252475,CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15349759,20098 -252496,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1,0,0.15828899,19766 -252508,C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.17323844,18627 -252522,Cc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.19979745,16631 -252532,CN(c1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1)S(C)(=O)=O,0,0.2167479,15316 -252538,O=C(CCNC(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1,0,0.15490395,20006 -252548,FC(F)(F)c1ccccc1-n1ccnc1,0,0.3020281,9670 -252560,CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.12939823,21704 -252563,CCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.30781552,9361 -252591,CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)nc2)CC1,0,0.17055695,18833 -252617,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NNC(=O)CC2)ccc1C,0,0.39216703,5967 -252623,CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(C)c2cccs2)cc1,0,0.09442428,23256 -252626,CC1CCCCN1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.18150362,17999 -252627,CC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccccc1,0,0.40195385,5638 -252630,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Br)cc1,0,0.16927858,18928 -252650,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1c(F)cccc1Cl,0,0.7311568,582 -252654,Cc1cccc(NC(=O)CN2CCN(C(=O)C(C)Oc3ccc(C#N)cc3)CC2)c1C,0,0.22316219,14859 -252661,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1,0,0.35214022,7393 -252665,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(Cl)cc1Cl,0,0.17202263,18726 -252668,CC1CN(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC(C)O1,0,0.31666857,8933 -252678,CC(C)Cn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3F)ccc2c1=O,0,0.16908588,18946 -252688,Cc1noc(C)c1COc1ccc(C(=O)NCCC2=CCCCC2)cc1,0,0.32451162,8544 -252702,CCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1,0,0.13083017,21611 -252734,Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1C,0,0.15880366,19737 -252735,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCCCC1,0,0.07359927,23731 -252750,COc1ccc(CC(=O)OCC(=O)NC2CC2)cc1,0,0.15416342,20052 -252774,Cc1ccc(OCCNC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.21147107,15713 -252789,CC1(C)Cc2cccc(OCC(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2O1,0,0.27373552,11308 -252829,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19123226,17260 -252836,Cc1cc(C)c(C#N)c(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1,0,0.39527532,5867 -252838,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1,0,0.22418895,14765 -252849,CCCCn1c(N)c(N(CCC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.099637926,23094 -252866,COc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1cccs1,0,0.2903217,10306 -252884,CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccccc1Cl,0,0.19027446,17333 -252886,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1oc2ccccc2c1COC,0,0.43992326,4535 -252890,O=C(CNC(=O)c1ccccc1F)NCC(c1cccs1)N1CCOCC1,0,0.13356972,21438 -252926,CCC1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O,0,0.30788139,9360 -252971,COc1cc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc(OC)c1,0,0.3376933,7996 -252974,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1,0,0.12452237,21968 -252975,COc1ccc(NC(=O)CSc2nnc(C)n2N)cc1S(=O)(=O)N1CCCCC1,0,0.13841632,21139 -252977,CCOc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.1907851,17304 -252980,O=C(OCC(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl,0,0.12167621,22128 -252989,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)c1,0,0.123277776,22036 -252992,O=C(CNC(=O)c1ccccc1Br)NCC(c1ccco1)N1CCCCC1,0,0.10002712,23085 -253017,CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)cc1OCC,0,0.17549223,18475 -253038,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl,0,0.41917327,5148 -253039,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C)o2)c(=O)[nH]c1=O,0,0.17709492,18328 -253040,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)OCCO3)c1,0,0.14744465,20536 -253063,Cc1cc(C)cc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1,0,0.27912095,11002 -253069,CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.21654847,15326 -253084,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1,0,0.22218314,14935 -253096,CCCCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1,0,0.11805491,22300 -253118,COc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.13175675,21553 -253149,COc1cc(C(=O)NCCCN2CCCC2=O)ccc1OCc1ccc(Cl)cc1Cl,0,0.25097302,12797 -253152,CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F,0,0.19033939,17331 -253153,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.20235494,16425 -253157,CCOC(=O)c1c(NC(=O)COC(=O)CCOc2cc(C)ccc2C)sc(C(=O)N(C)C)c1C,0,0.23998828,13559 -253158,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.19545591,16930 -253159,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1C,0,0.09610824,23211 -253165,CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.21772924,15244 -253173,CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1,0,0.19247629,17160 -253180,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.41321287,5303 -253181,CCc1ccc(C(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)cc1,0,0.17225613,18704 -253186,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccncc1,0,0.24095978,13501 -253198,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.32926077,8337 -253202,CSc1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.36914146,6744 -253216,Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.25942633,12210 -253223,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2411658,13490 -253226,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)c1C,0,0.3454354,7664 -253235,CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.16744511,19071 -253237,Cc1cccc(CN2CCN(C(=O)CN(C)C(C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1,0,0.16300616,19406 -253241,CCOc1ccc2nc(NC(=O)Cn3c(C)csc3=O)sc2c1,0,0.32446152,8548 -253252,O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCC1CCCO1,0,0.11703001,22352 -253254,NC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2,0,0.370763,6674 -253264,CCc1ccccc1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1,0,0.21384577,15536 -253266,CC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.18840247,17463 -253272,O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1F,0,0.5813248,1859 -253276,COc1cc(C(=O)NNC(=O)COc2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1,0,0.07849505,23634 -253313,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(=O)[nH]n1,0,0.36697534,6830 -253316,COCCN(C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.105823465,22844 -253321,O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1,0,0.20128953,16506 -253327,Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3cc(F)ccc3o2)cc1,0,0.15620011,19909 -253328,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(Cl)nc1,0,0.4321292,4760 -253338,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1,0,0.31929386,8810 -253339,N#Cc1ccccc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.206177,16117 -253340,Cc1cccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c1C,0,0.28236377,10805 -253344,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)cc1,0,0.27012828,11537 -253346,NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.09078637,23353 -253353,O=C(COC(=O)c1ccc(Cl)nc1)NNC(=O)c1ccc(Br)cc1,0,0.24242522,13403 -253355,Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1C,0,0.1912898,17256 -253360,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)c2cc(Cl)ccc2OC)C(C)C)c1,0,0.322237,8659 -253370,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.20769306,15993 -253394,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.36228263,7018 -253411,COc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.4993149,3173 -253421,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C,0,0.34551352,7658 -253436,CCN1C(=NCc2cc(OC)c(OC)c(OC)c2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.5377072,2513 -253443,Cc1ccc(-c2csc(NCCn3c(C)nc4cc(C(F)(F)F)ccc43)n2)cc1,0,0.47162718,3748 -253450,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C,0,0.2026667,16392 -253454,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@@]12C,0,0.22888066,14401 -253459,Cc1cccc(N2C(=O)N3[C@H]4c5ccccc5OC[C@@H]4[C@@H](c4ccccc4)[C@@]3(C)C2=O)c1,0,0.435813,4648 -253486,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3c(C)cc(C)cc3NC(=O)[C@@]12C,0,0.6052322,1600 -253489,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C,0,0.55885327,2177 -253491,C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8080072,264 -253506,Cc1ccccc1-c1cc(C(=O)NCc2ccco2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.43155122,4786 -253511,CC1CCc2sc(C(=O)N3CCC(C(N)=O)CC3)cc2C1,0,0.21046048,15788 -253533,Cc1nn(CC(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1[N+](=O)[O-],0,0.22865945,14424 -253549,Cc1cc(NC(=O)CSCC(=O)Nc2nc3ccc(F)cc3s2)no1,0,0.18835738,17467 -253550,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O,0,0.33671355,8034 -253569,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.3130515,9110 -253577,O=C(NNC(=O)c1ccc(Cl)nc1)c1ccncc1,0,0.25566515,12480 -253601,COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)c1,0,0.123758346,22004 -253619,Cc1n[nH]c(=O)c2c(NC(=O)CSc3cc(Cl)ccc3Cl)oc(C)c12,0,0.24516498,13224 -253637,NC(=O)c1ccc(SCC(=O)OCC(=O)NCc2cccs2)c([N+](=O)[O-])c1,0,0.14534631,20674 -253639,Cc1sc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C,0,0.12621458,21881 -253647,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)C2=O)cc1,0,0.17696366,18349 -253649,COc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC,0,0.27348867,11324 -253663,O=C(NNC(=O)c1cc(Br)ccc1O)c1csc(N2CCOCC2)n1,1,0.44796243,4321 -253675,CCc1noc(C)c1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12,0,0.2661643,11783 -253682,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccccc2Cl)cc1C,0,0.24373616,13315 -253690,CCC(C(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1,0,0.3615338,7031 -253694,CC[C@@H](CCC=C(C)C)C(=O)N(Cc1ccccc1)c1ccccc1,0,0.28419405,10685 -253700,CCC(CCCO)CCC[C@H](C)CCC1OCCO1,0,0.23307832,14094 -253709,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)c1ccccc1,0,0.28675923,10525 -253726,C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1,0,0.28029397,10938 -253745,Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)n(CC2CC(c3cccnc3)=NO2)n1,0,0.40038252,5688 -253751,COCCNC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1,0,0.42439127,4975 -253769,C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,0,0.23654798,13819 -253776,CC(C)(C)NC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O,0,0.21924008,15143 -253788,COc1ccc([C@@H](OC)[C@@]2(Cc3ccc(O)cc3)N=C(N)N(C)C2=O)cc1,0,0.42672282,4905 -253826,CN1C(=O)CSc2ccc(C(=O)O)cc21,0,0.07913562,23619 -253827,CCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2,0,0.363598,6960 -253836,CCOc1ccc(-c2noc(CCC(=O)O)n2)cc1,1,0.07884245,23631 -253837,CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1,0,0.1718739,18742 -253843,CCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,0,0.20092848,16540 -253859,COc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.2644225,11901 -253860,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C(C)C)cc1,0,0.10401061,22917 -253861,Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21,0,0.8057464,271 -253880,COCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.18058848,18065 -253882,Cc1cc(N2CCOCC2)nc2cc(O)ccc12,0,0.4582896,4051 -253892,CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1,0,0.31214637,9153 -253925,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,0,0.20393404,16281 -253932,COc1cccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)c1,0,0.38543588,6174 -253954,COc1cc(OC)c(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1OC,0,0.42130014,5083 -253966,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2,0,0.2726582,11386 -254009,N#Cc1nc(COc2ccccc2Cl)oc1N1CCCCCC1,0,0.29497007,10056 -254012,COC(=O)c1nc2n(n1)C(c1cccc(Cl)c1)C1=C(CCCC1=O)N2,0,0.30927408,9290 -254060,Cc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1,0,0.32416448,8558 -254079,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SC)cc1,0,0.13855754,21131 -254097,CC1=CCC2C(=O)N(c3ccc(C)c(Br)c3)C(=O)C2C1,0,0.11436976,22481 -254102,COc1cc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC,0,0.3025573,9640 -254104,COc1ccccc1NC(=O)N(C1CCCC1)C1CCN(C(C)=O)CC1,0,0.17183651,18745 -254167,Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O,0,0.105198644,22869 -254173,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1,0,0.2580826,12299 -254226,O=C1C2CCCN2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1,0,0.2880725,10443 -254251,COCCCNC(=O)CC1Oc2ccccc2NC1=O,0,0.12606578,21891 -254277,Nc1cccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)c1,0,0.5183083,2814 -254320,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1,0,0.3521007,7394 -254357,Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)no1,0,0.31862777,8836 -254361,COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1,0,0.67935735,916 -254380,Cc1ccccc1NC(=O)c1ocnc1C,0,0.23103054,14249 -254411,CCOc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1,0,0.60354733,1618 -254461,COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C,0,0.45456097,4134 -254463,Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1,0,0.12523279,21940 -254472,Cc1ccc(C2CC(c3cccc(Br)c3)n3nc(N)nc3N2)cc1,0,0.30506086,9503 -254479,Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)c(Br)c1C,0,0.5608155,2143 -254490,COc1cccc(C2CC(c3cccc(Br)c3)n3nc(N)nc3N2)c1,0,0.33941254,7936 -254499,Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)n(-c2ccccc2)n1,0,0.30405033,9550 -254518,CCC(C)N(CCNC(=O)CC1Oc2ccccc2NC1=O)C1CCCCC1,0,0.11540606,22439 -254527,CC1(C(=O)NCc2cccnc2)CCC(=O)N1CCc1ccccc1,0,0.1274943,21812 -254529,COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1,0,0.17545193,18480 -254533,COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.23040201,14285 -254542,Cc1ccc(Cn2c3ccccc3c3cn[nH]c(=O)c32)cc1,0,0.49879792,3183 -254588,COCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.18038857,18084 -254606,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1,0,0.2915644,10235 -254619,COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC,0,0.36070892,7065 -254620,CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.22175527,14968 -254636,CN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,0,0.2270478,14565 -254641,CCOC(=O)N1CCC(Nc2c(OCC)c(=O)c2=O)CC1,0,0.20987168,15834 -254646,O=C(Nc1ccc(O)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.26202673,12060 -254655,CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.13962689,21051 -254658,CCC(C)NC(=O)c1cc(CC(C)C)on1,0,0.17312627,18637 -254661,COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.32321057,8603 -254679,CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,0,0.14923944,20387 -254686,C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2,1,0.6891126,841 -254721,Cc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1,0,0.30071864,9743 -254731,Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1,0,0.42190376,5064 -254737,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c1,0,0.518649,2809 -254740,COc1cccc(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)c1,0,0.17699374,18345 -254746,CCN1CCN(C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1,0,0.2851883,10619 -254755,CCc1ccc(C2CC(c3ccccc3Cl)Nc3nc(N)nn32)cc1,0,0.3628696,6994 -254760,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)c1,0,0.26990128,11558 -254767,Nc1nonc1C(=O)NCCc1ccccc1,0,0.19585054,16904 -254771,COc1ccc(CCNC(=O)c2cnccn2)cc1,0,0.23313159,14092 -254805,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.2148793,15450 -254823,COCc1cc(C)nc2sc(C(=O)Nc3nccs3)c(N)c12,0,0.75565445,455 -254848,COc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1,0,0.22429673,14755 -254855,CCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1,0,0.10450191,22897 -254869,Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1,0,0.48787883,3399 -254870,CCCCCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1,0,0.22923848,14369 -254871,O=c1oc2ccccc2n1Cc1ccccc1Cl,0,0.34046263,7900 -254929,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.10355317,22937 -254941,COC(=O)CSc1nc(C)cc(Oc2ccccc2)n1,0,0.13173898,21555 -254944,CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1,0,0.24112695,13496 -254970,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.24425375,13283 -254975,COc1ccccc1N1CCN(CC(=O)c2ccc3ccn(C(C)=O)c3c2)CC1,0,0.24595936,13153 -254977,COc1ccc(N(CC(=O)N2CCCC(C)C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.09424159,23259 -254992,Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1C(C)(C)O2,0,0.26355562,11959 -254995,O=C(O)c1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1,0,0.05447451,23921 -255019,Cn1c(CNc2ccccc2O)nc2ccccc21,0,0.3987304,5743 -255023,CC(=O)N1CCN=C1SCc1ccc(C)cc1,0,0.19310972,17112 -255045,Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,0,0.45916906,4036 -255051,CCOc1ccc(CCNC(=O)c2nnc(Cc3ccc(F)cc3)o2)cc1OCC,0,0.20443083,16238 -255062,CC(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.0845111,23505 -255066,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.07745659,23658 -255076,CCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1,0,0.13831764,21147 -255081,CCOC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.21372692,15547 -255088,COC(=O)c1cc(NS(=O)(=O)c2coc(C(N)=O)c2)cc(C(=O)OC)c1,0,0.32965454,8327 -255112,COc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.1292477,21717 -255114,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2ncnc2N1,0,0.2073886,16017 -255119,CCCOc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.18697247,17574 -255122,CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.17013611,18863 -255145,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.30348507,9576 -255148,CCOc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.29360083,10131 -255162,O=C(NC1CC1)c1ccc(CSCc2cccc(F)c2)o1,0,0.18237281,17928 -255166,COC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.25700188,12377 -255169,CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCCC1,0,0.22364709,14811 -255186,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1,0,0.48151878,3546 -255191,Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O,0,0.09228531,23311 -255274,CC(C)CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1,0,0.22484936,14707 -255318,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1nccs1)c1ccc(C(C)C)cc1,0,0.19341876,17080 -255319,COc1ccc(NC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.29762283,9910 -255330,Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.15070684,20310 -255333,CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12728561,21824 -255350,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0,0.12650026,21865 -255356,CC(C)(C)NC(=O)CC(CC(=O)O)c1ccccc1,0,0.09392444,23272 -255374,Cc1c(C(=O)O)cnc2cc(-c3ccc(Cl)cc3)nn12,0,0.13492933,21358 -255382,COc1cccc(CNC(=O)Cn2cc3c(n2)CCCCC3)c1,0,0.16745692,19070 -255406,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1,0,0.39232013,5959 -255436,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21,0,0.11602535,22410 -255448,CCCc1cc(C(=O)Nc2ccccc2C(=O)OC)no1,0,0.20039487,16574 -255450,Fc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1,0,0.23018312,14303 -255502,COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1,0,0.20142998,16498 -255528,O=C1C2CCCN2C(c2ccccc2F)N1c1cccc(Cl)c1,0,0.2483831,12980 -255530,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccc(F)cc1)O2,0,0.28988865,10329 -255545,Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1C,0,0.17256552,18677 -255557,O=C(C1CC1)N1CCN=C1SCc1ccccc1,0,0.24230139,13409 -255558,CC1CCCCN1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.09089539,23349 -255564,NC(=O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.11661831,22372 -255567,COc1cc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc(OC)c1OC,0,0.42571506,4938 -255571,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)cc2C)c1C,1,0.6672645,1022 -255577,CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1,0,0.2764984,11143 -255601,Cc1cc(Nc2ccc(F)cc2)n2nc(C)nc2n1,0,0.25447223,12568 -255625,Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1,0,0.26800734,11668 -255637,CC(C)CN(CCNC(=O)CC1Oc2ccccc2NC1=O)CC(C)C,0,0.10077407,23050 -255645,COCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12,0,0.628023,1365 -255675,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCOCC2)c(C)o1,0,0.09577121,23222 -255676,CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.19243492,17164 -255692,COc1cccc(C2CC(c3ccccc3OC)n3ncnc3N2)c1,0,0.41668835,5216 -255742,CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.29403752,10104 -255745,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)ccc21,0,0.31025487,9236 -255759,Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2,1,0.74680865,503 -255785,CC1CCc2nn(CC(=O)Nc3c(F)cc(F)cc3Br)cc2C1,0,0.21707554,15294 -255789,CCOC(=O)C1CCN(C(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.081591494,23567 -255821,Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(F)cc1)N2,0,0.28291,10773 -255830,CCOC(=O)N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,0,0.270506,11510 -255850,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1cccs1,0,0.13321309,21462 -255853,Cc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)cc1,0,0.11220657,22575 -255858,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC,0,0.18507287,17702 -255862,C=CCNc1oc(COc2ccc(C)cc2)nc1C#N,0,0.537209,2528 -255875,CCOC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.26329693,11978 -255904,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.23567009,13880 -255929,CCc1ccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)cc1,0,0.31589836,8976 -255941,Cc1nc(Sc2nnnn2-c2ccccc2)c(C#N)c(C)c1C,0,0.6381085,1268 -255943,Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1,0,0.12698054,21839 -255945,Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccc(CN3CCC(C)CC3)cc1)O2,0,0.2979387,9887 -255952,CC(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1,0,0.7245074,623 -255972,NC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1N,0,0.41789904,5174 -255994,CCOC(=O)C(CC)n1nc(C)n2c(cc3sccc32)c1=O,0,0.23376364,14035 -256004,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.2536703,12629 -256023,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O,0,0.16856195,18979 -256028,COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1,0,0.33803725,7978 -256058,CC(NC(=O)Cn1cc2c(n1)CCCCC2)c1ccccc1,0,0.15217288,20207 -256069,CC(=O)c1cccc(NC2=NCC(C)S2)c1,0,0.19508614,16956 -256086,COc1ccc(Cl)cc1NC(=O)C1CSC(c2ccncc2)=N1,0,0.40524623,5541 -256089,COc1ccc(NC(=O)Nc2cccc(C)n2)cc1,0,0.33755443,8002 -256091,Cc1ccc(C)c(OCC(=O)Nc2cc(C)on2)c1,0,0.30059242,9749 -256105,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3)c(C)o2)c1,0,0.1669191,19112 -256106,CSC1=NCCN1C(=O)C(C)Oc1ccccc1,0,0.28305689,10763 -256118,CCC(Oc1ccccc1)C(=O)Nc1cc(C)on1,0,0.18359052,17838 -256125,CC(=O)c1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1,0,0.2158111,15381 -256135,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.09638009,23201 -256136,O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1,0,0.5029949,3095 -256162,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1,0,0.12360763,22009 -256168,COc1cccc(C2CC(c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)c1,0,0.46229067,3961 -256174,CC1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1,0,0.16794918,19033 -256183,Cc1ccccc1C1CC(c2ccccc2)Nc2ncnn21,0,0.28353825,10727 -256190,CCc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.31275824,9122 -256197,COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1OC,0,0.1809559,18039 -256207,COc1ccc(OC)c(CNC(=O)CCc2nc(-c3cccs3)no2)c1,0,0.16129498,19541 -256208,CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O,0,0.23476312,13955 -256222,COc1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OC,1,0.64559335,1194 -256248,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.31462508,9040 -256279,Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(C)nc2n1,0,0.25478902,12542 -256297,Cc1ccc(C(=O)CC(C(=O)O)c2cn(CCC#N)c3ccccc23)cc1,0,0.3848558,6198 -256304,CCN1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,0,0.1796822,18131 -256308,CCOc1ccccc1Nc1cc(C)nc2nc(C)nn12,0,0.3130849,9108 -256344,CC(C)N1C(=O)CCC1C(=O)NCc1ccccc1Cl,0,0.12466633,21964 -256376,O=C(Cn1cc2c(n1)CCCC2)NCc1cccc(Cl)c1,0,0.22335121,14843 -256383,COC(=O)CC1Oc2ccccc2N(Cc2ccccc2)C1=O,0,0.20526646,16173 -256406,Cc1cc(C)n(-c2cc(N3CCOCC3)ncn2)n1,0,0.06573051,23838 -256416,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,0,0.27782458,11060 -256427,Cn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O,0,0.3385018,7961 -256431,CCN(CC)CCCNC(=O)Cn1cc2c(n1)CCC(C)C2,0,0.1463613,20601 -256445,CN(Cc1ccccc1)c1oc(COc2ccccc2F)nc1C#N,0,0.3481958,7557 -256473,Cc1ccccc1CSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.19312367,17110 -256481,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.19998933,16611 -256484,Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O,0,0.13170005,21557 -256511,CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O,0,0.53685105,2537 -256525,O=C(NC(=O)c1cccc(F)c1)OC[C@@H]1CCCN2CCCC[C@H]12,0,0.272029,11424 -256527,Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1)O2,0,0.22721326,14550 -256544,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1,0,0.525074,2703 -256546,N#CCCn1cc(C(CC(=O)c2ccccc2)C(=O)O)c2ccccc21,0,0.31455538,9043 -256554,Cc1cc(=O)oc2cc(OCC#N)ccc12,0,0.44577542,4380 -256576,CC(C)CCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.15341213,20107 -256587,COc1ccc(Cl)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.4597997,4022 -256595,Cc1oc(-c2ccccc2)nc1CS(=O)CC(=O)N1CCc2ccccc2C1,0,0.1693279,18922 -256617,CCN(CC)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.25183544,12746 -256620,c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,0,0.36918738,6742 -256649,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cc(F)ccc4F)c3C2=O)CC1,0,0.29453257,10077 -256656,COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1,0,0.29510823,10042 -256681,CNC(=O)c1ccc2snnc2c1,0,0.20745526,16013 -256684,O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCN(CCO)CC1,0,0.29774877,9900 -256698,O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccc1,0,0.16842951,18994 -256708,Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC(C)CCc1ccco1)CO2,0,0.35761446,7176 -256714,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ccc21,0,0.17737043,18307 -256771,Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0,0.35364944,7341 -256802,COc1cc(OC)cc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1,0,0.38288033,6270 -256809,COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl,0,0.4110509,5368 -256815,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.15414771,20053 -256844,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1,0,0.20092988,16539 -256850,CC(=O)N1CCN=C1SCc1ccc(Br)cc1,0,0.1937733,17052 -256870,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2F)cc1,0,0.1632805,19381 -256892,Cc1ccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)cc1C,0,0.14715438,20554 -256897,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1,0,0.22934213,14361 -256903,CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21,0,0.28249428,10796 -256912,CCOc1ccc2[nH]c(C)cc(=O)c2c1,0,0.46432054,3916 -256943,O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F,0,0.21790332,15235 -256974,CCC(C)NC(=O)C(NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1,0,0.07350851,23733 -256980,CCOc1ccc(-n2c(CC)nc3ccccc3c2=O)cc1,0,0.47373167,3697 -256998,COCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2,0,0.39457643,5890 -257008,COc1ccc(CNC(=O)CS(=O)Cc2nc(-c3ccccc3C)oc2C)cc1,0,0.18568708,17657 -257019,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1OC,0,0.0973217,23168 -257023,O=C(Nc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,0,0.19240344,17167 -257030,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NC1CCCC1,0,0.10809971,22749 -257053,Cc1cc(Nc2cc(C(=O)O)ccc2C)n2ncnc2n1,0,0.16055131,19589 -257059,COCCCN1Cc2cccc(C(=O)O)c2C1=O,0,0.1097712,22665 -257061,Cc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.2834484,10734 -257063,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,0,0.13706659,21219 -257082,CCCCNc1cc(=O)n(C)c(=O)[nH]1,0,0.25571176,12477 -257107,COc1cccc(NC(=O)n2nc(N)cc2-c2ccc(Cl)cc2)c1,0,0.4593135,4032 -257111,Oc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.49596956,3237 -257167,CCN(CC)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1,0,0.28187773,10841 -257168,c1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.13027889,21649 -257173,CC(=O)C1=C(O)C(=O)N(CC(=O)O)C1c1ccccc1Cl,0,0.117490456,22327 -257175,CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.36868283,6763 -257195,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CC(C)CC(C)C2)o1,0,0.20278785,16381 -257196,CCOCCCNC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O,0,0.14349219,20808 -257206,CCOC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1,0,0.1930256,17121 -257211,COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1OC,0,0.32484385,8530 -257221,Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nccs1,0,0.27826017,11035 -257232,Cc1cc(C)cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.22738999,14529 -257270,CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.14132299,20948 -257324,CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O,0,0.16637987,19160 -257357,O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O,0,0.31305996,9109 -257361,O=S(=O)(c1cccc2cccnc12)N(CCO)CCO,0,0.37820417,6423 -257363,CCOC(=O)C1CCCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)C1,0,0.16341986,19372 -257397,Cc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C,0,0.47821978,3611 -257399,Cc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,0,0.18197332,17961 -257445,CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.35262573,7379 -257447,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2=O,0,0.3550694,7282 -257452,NC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1,0,0.24840394,12977 -257474,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c(C)o1,0,0.18066214,18060 -257477,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1,0,0.17475551,18520 -257484,Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1-c1ccc(F)cc1,0,0.17998199,18112 -257487,COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC,0,0.39428237,5897 -257492,COC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.27035287,11522 -257494,CC1(C)CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2S1(=O)=O,0,0.14903882,20406 -257498,COc1cccc(Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)c1,0,0.28565618,10596 -257503,Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCC(C)C)Cc4ccco4)c3c2c1,0,0.24659866,13100 -257509,CCCSCCCNC(=O)Cn1cc2c(n1)CCCCC2,0,0.16455863,19297 -257520,Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2,0,0.6380396,1269 -257562,CCC(C)NC(=O)C(Cc1ccccc1)n1cccc1,0,0.12881342,21746 -257582,CN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.26226225,12043 -257610,O=C(NCCc1ccccc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.23774253,13733 -257612,CCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1,0,0.17154986,18767 -257614,CCC(=O)N1C(C(=O)O)CSC1c1ccc(OC)cc1,0,0.11252075,22555 -257644,CCCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.33169612,8244 -257651,COC(=O)CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.31502247,9020 -257655,COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0,0.19868332,16723 -257661,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1F,0,0.20881699,15918 -257665,CCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15091388,20292 -257672,Cn1c(NC(=O)CC(C)(C)C)cc(=O)n(C)c1=O,0,0.11838365,22285 -257676,Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1C,0,0.26274532,12011 -257677,Cn1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(=O)n(C)c1=O,0,0.16865936,18974 -257687,COc1cc(C2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.2821367,10820 -257694,COc1ccccc1NCN1C(=O)CCC1=O,0,0.15148658,20251 -257711,Cc1cccc(-n2ncc3c(Nc4ccc(F)cc4)ncnc32)c1,0,0.5881441,1784 -257736,Cc1sc2nc(NCCO)[nH]c(=O)c2c1C,0,0.31100327,9205 -257740,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2OC)CC1,0,0.10589396,22841 -257767,CCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14345801,20811 -257771,CNC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,0,0.27174246,11439 -257779,CCC(C)NC(=O)c1cnc2n(c1=O)CCS2,0,0.08763819,23428 -257791,O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccc(F)cc1,0,0.3722072,6634 -257803,CCc1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.084647804,23502 -257830,COc1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1OC,0,0.25654346,12414 -257836,Cc1nc2sc(C(c3cccs3)N3CC(C)CC(C)C3)c(O)n2n1,0,0.26567155,11827 -257850,COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1,0,0.18507105,17703 -257853,CCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.14116035,20963 -257878,CCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C,0,0.06449934,23851 -257880,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(F)cc1,0,0.15596458,19927 -257891,Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.11145603,22599 -257894,CC(C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.17818008,18245 -257898,COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1OC,0,0.4999885,3151 -257906,CCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1576592,19810 -257910,CSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1,0,0.42256984,5035 -257924,C=CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.122286156,22096 -257927,CC(C)CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.097193025,23172 -257939,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1,0,0.43671778,4619 -257940,N#CC1=C(SCC(N)=O)NC(=O)CC1c1ccccc1Cl,0,0.34075272,7882 -257959,Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1,0,0.3824806,6282 -257960,Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1,0,0.3824806,6283 -257977,CCN1CCN(C(c2ccccc2)c2sc3nc(C)nn3c2O)CC1,0,0.36080164,7061 -257982,Cc1ccc2cc(CCNC(=O)C(C)C)c(=O)[nH]c2c1,0,0.23750429,13742 -257995,Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c(c2=O)SCC3)cc1,0,0.20150954,16488 -258009,COc1cccc(-c2nnc(NC(C)=O)o2)c1,0,0.16548823,19218 -258012,CCN(CC)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O,0,0.6502539,1165 -258026,CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1,0,0.23941794,13593 -258028,CCOCCn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.11764294,22321 -258040,CCCc1nc(SCC(=O)Nc2ccccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.115558475,22433 -258045,Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1,0,0.29789612,9891 -258049,CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1,0,0.17106795,18796 -258059,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1OC,0,0.17415957,18554 -258066,Cc1ccn2cc(CNC(=O)c3ccc(Br)o3)nc2c1,0,0.121322356,22150 -258081,CCCCNc1ncnc2c1cnn2-c1ccc(C)cc1C,0,0.40562227,5528 -258083,Cc1ccccc1Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.06975237,23785 -258086,O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Br)o1,0,0.61032647,1553 -258105,COc1ccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.21287629,15615 -258106,Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1,0,0.26271725,12014 -258121,Cc1cccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.24698453,13072 -258141,Cn1c(NC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O,0,0.13426921,21406 -258155,CCCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1,1,0.41688672,5211 -258160,CCn1c(SCC(=O)N2CCCC2)nc2c(c1=O)SC(C)C2,0,0.10953687,22677 -258162,CC(C)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,0,0.4784717,3607 -258172,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(F)ccc2N1,0,0.18958397,17374 -258176,Cc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O,0,0.34378093,7744 -258182,Cc1c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c(=O)n1C,0,0.19232881,17174 -258184,Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(N)cc2)n1,0,0.537096,2532 -258211,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.16013414,19629 -258214,CCOc1ccc(C2CC(=O)NC(SCC(=O)OC)=C2C#N)cc1,0,0.33274087,8202 -258229,CCn1c(=NC(=O)CSC(C)=O)sc2cc(OC)ccc21,0,0.30199578,9673 -258237,CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCOC)SC(C)C3)s1,0,0.15318994,20125 -258245,CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C,0,0.21090707,15761 -258262,Cn1c(SCC(=O)N2CCCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.2173174,15278 -258271,CSc1nnc(CNC(=O)c2ccccc2)n1-c1cccc(C)c1,0,0.19111238,17272 -258273,CCOC(=O)c1sc(N)nc1-c1ccccc1,0,0.2762606,11159 -258303,C=CCn1c(-c2ccc(N)cc2)nc2ccccc21,0,0.5015775,3121 -258334,O=C(CCS(=O)(=O)c1ccccc1)Nc1nccs1,0,0.47267482,3727 -258336,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=C)C,0,0.14920633,20390 -258359,Cc1nc(CNS(=O)(=O)c2ccccc2F)cs1,0,0.28446716,10666 -258362,CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2,0,0.30551255,9478 -258363,Cc1ccc2cc(CCNC(=O)CC(C)(C)C)c(=O)[nH]c2c1C,0,0.2656821,11825 -258364,O=c1[nH]c(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1,0,0.3177407,8877 -258369,COc1cccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)c1,0,0.3273502,8423 -258378,CCC1CCCCN1C(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1,0,0.12267542,22066 -258420,CCCSC1=C(C#N)C(c2cc(OC)ccc2OC)CC(=O)N1,0,0.40114528,5671 -258432,OC1CCN(c2ncnc3nc[nH]c23)CC1,0,0.1627455,19432 -258444,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cc(Cl)ccc1Cl,0,0.17740907,18304 -258450,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4o3)cc12,0,0.5340218,2574 -258457,CCC(=O)N=c1sc2c(OC)ccc(OC)c2n1C,0,0.35141072,7433 -258462,Cc1ccccc1CN1CCNC(=O)C1CC(=O)O,0,0.14124072,20957 -258468,CCn1c(C2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21,0,0.33827826,7969 -258471,Cn1c(NC(=O)c2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,0,0.15443464,20032 -258494,CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C,0,0.16476496,19279 -258499,CCCCCn1c(C(C)NC(=O)CCC)nc2ccccc21,0,0.24547404,13195 -258500,COc1cc(C(c2sc3ncnn3c2O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC,0,0.5602832,2147 -258507,COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc1,0,0.5333723,2588 -258513,CCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1,1,0.19870698,16722 -258519,COc1ccc(OC)c2sc(NC(=O)c3ccc(Cl)s3)nc12,0,0.799753,288 -258528,O=C(NCCc1cn2ccccc2n1)c1ccc(Br)o1,0,0.10339887,22944 -258537,CC(=O)Nc1nc2cc3c(cc2s1)OCO3,0,0.52950984,2638 -258572,O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCOCC1,0,0.16549477,19216 -258587,CCC(=O)N=c1sc2cc(F)cc(F)c2n1C,0,0.28913867,10373 -258604,Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.55827975,2187 -258610,Cc1ccc2cc(CCNC(=O)c3ccco3)c(=O)[nH]c2c1C,0,0.29674083,9967 -258613,COCCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12,0,0.20737259,16019 -258624,O=C(O)CSc1cccc2cccc(C(=O)O)c12,0,0.04898355,23945 -258639,Cc1cccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)c1,0,0.4478102,4327 -258646,COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.082856566,23539 -258647,CCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.41924542,5145 -258664,Cc1ccc(-n2ncc3c(=O)[nH]c(SC(C)C)nc32)cc1,0,0.19306971,17116 -258667,C=CCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.2296775,14336 -258670,CC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1,0,0.31524444,9006 -258677,CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.2776408,11074 -258688,CCC(CC)C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.073964536,23721 -258708,CCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0,0.48108533,3553 -258721,Cc1ccc(C(c2sc3ncnn3c2O)N2CC(C)CC(C)C2)cc1,0,0.36913905,6745 -258722,CC(C)Cn1c(CN2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C,0,0.09754782,23160 -258728,COc1cccc(C(=O)NCc2cn3ccsc3n2)c1,0,0.15172064,20236 -258739,COc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O,0,0.3500141,7493 -258740,Cc1ccc(C)c(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1,0,0.52395856,2724 -258741,CCn1cc(S(=O)(=O)CC(=O)Nc2cccc(C)c2)c2ccccc21,0,0.31941837,8804 -258747,CCC(=O)Nc1nnc(-c2ccco2)o1,0,0.23621055,13844 -258750,COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1,0,0.20356968,16309 -258753,O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20257163,16403 -258754,Cc1cccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)c1,0,0.35635307,7229 -258763,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.24806741,13000 -258790,Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1,0,0.16633007,19164 -258792,CCC(C)Sc1nc2c(c(=O)n1C)SC(C)C2,0,0.19668704,16840 -258815,CCCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1,0,0.32703662,8433 -258825,Cc1ccc2oc3c(c(=O)c2c1)C(c1cccs1)N(CCCN(C)C)C3=O,0,0.32861117,8363 -258827,C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC,0,0.17192268,18734 -258888,CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.10845947,22733 -258901,COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,0,0.4360926,4639 -258905,CNC(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C,0,0.3872171,6127 -258924,Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCc2ccccc2)n(C)c1=O,0,0.11633887,22388 -258930,Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12,0,0.29422504,10096 -258945,CCCCCCn1c(SCCOC)nc2c1c(=O)[nH]c(=O)n2C,0,0.17664014,18373 -258954,CC(C)c1nnc(NC(=O)c2cccs2)s1,0,0.1965708,16852 -258959,Fc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1,0,0.59444606,1704 -258960,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.42147437,5077 -258969,Cc1ccc(-n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.21287629,15616 -258987,Cc1nc(-c2cccc(N)c2)cs1,0,0.33640224,8044 -259011,COc1ccc(-c2cn3c(C)c(C(=O)NC(C)(C)C)sc3n2)cc1,0,0.3599068,7096 -259058,CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1,0,0.5234026,2733 -259059,COc1ccc(CCNc2ncnc3nc[nH]c23)cc1OC,0,0.5273397,2671 -259072,COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1,0,0.68555975,875 -259086,COc1ccc(N2CCN(C(c3ccccc3)c3sc4nc(C)nn4c3O)CC2)cc1,0,0.4776311,3624 -259094,COc1ccc(C(=O)NCc2cn3ccsc3n2)cc1OC,0,0.15980889,19666 -259097,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2,0,0.108610965,22728 -259101,COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4)c3n2)c1OC,0,0.21722816,15284 -259105,COc1ccc(-c2nnc(NC(=O)C(C)C)s2)c(OC)c1,0,0.32305273,8614 -259111,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.1759571,18438 -259116,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12,0,0.31152993,9181 -259120,NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.334698,8119 -259128,Cc1nnc(SCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.12414399,21986 -259140,CCSc1nnc(NC(=O)c2ccccc2)s1,0,0.24925028,12912 -259151,CCCCn1c(CNC(C)=O)nc2ccccc21,0,0.24047554,13527 -259160,CCC(=O)Nc1nc2c(OC)ccc(C)c2s1,0,0.37731552,6447 -259163,COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12,0,0.63407856,1298 -259193,CCOC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1,0,0.13777398,21176 -259204,Cc1cccn2cc(CCNC(=O)c3ccc(Br)o3)nc12,0,0.16480657,19272 -259208,CCN1CCN(C(c2cccs2)C(C)NC(=O)C(C)C)CC1,0,0.07146358,23759 -259225,CC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1,0,0.09185162,23322 -259227,CCCS(=O)(=O)NCc1cn2c(C)csc2n1,0,0.1533242,20115 -259231,CCc1nnc(NC(=O)C(C)Sc2ccccc2)s1,0,0.215767,15388 -259233,CCSc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1,0,0.24428658,13279 -259245,O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1,0,0.2110447,15745 -259253,Cc1csc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.12145551,22144 -259286,CC(=O)Nc1sc(N)nc1-c1ccccc1,0,0.3218566,8681 -259292,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1,0,0.55808127,2191 -259297,CCCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C,0,0.13986593,21036 -259302,Cc1csc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n12,0,0.16827504,19008 -259311,NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1,0,0.45997378,4019 -259324,CCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.22949547,14348 -259326,CCOC(=O)CSC(C)C(=O)Nc1nnc(C(C)C)s1,0,0.1531307,20130 -259348,CC1Cc2nc(SCC(N)=O)n(C)c(=O)c2S1,0,0.07144779,23760 -259350,Cc1ccccc1-n1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.43262511,4741 -259362,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)(C)C,0,0.17235938,18691 -259363,COc1ccc(N2CCN(c3cc(=O)n(Cc4ccc(F)cc4)c(=O)[nH]3)CC2)cc1,0,0.59263176,1728 -259396,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.25203583,12727 -259413,Cc1nc2sc(C(c3cccs3)N3CCN(c4ccccc4)CC3)c(O)n2n1,0,0.29481253,10064 -259428,Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O,0,0.17103526,18799 -259431,Cc1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,0,0.26422873,11913 -259437,CCCCn1c(=O)[nH]c2ccccc21,0,0.22586517,14651 -259438,Cc1cccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)c1C,0,0.20892121,15912 -259456,CCc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)s1,0,0.19617684,16880 -259457,CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0,0.2353051,13908 -259458,CC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1,0,0.10364064,22932 -259487,COc1cccc(C2CC(=O)NC(SC)=C2C#N)c1,0,0.38220257,6291 -259532,N#Cc1nc(-c2ccccc2F)oc1NCc1ccccc1,0,0.46713185,3849 -259552,Cc1csc2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)n12,0,0.36551452,6891 -259560,COc1ccc(N2C(=O)CCC2=O)cc1,0,0.2649019,11879 -259572,Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C,0,0.33224186,8226 -259597,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1,0,0.0979165,23147 -259601,CCCn1c(NC(=O)c2ccco2)nc2ccccc21,0,0.27667245,11133 -259603,COc1ccccc1NC(=O)c1cccs1,0,0.27120045,11473 -259637,O=c1cccc2n1CC1CC2CN(Cc2c(F)cccc2Cl)C1,0,0.27834418,11031 -259639,CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC,0,0.4029266,5606 -259641,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1,0,0.2384469,13683 -259653,CCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC,0,0.14824405,20468 -259657,OCCN1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1,0,0.21529898,15418 -259658,COc1ccc(OC)c(NC(=O)CCN2CC(C)OC(C)C2)c1,0,0.18868062,17444 -259692,CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C,0,0.5601798,2148 -259713,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccco1,0,0.13711488,21217 -259737,CN(C)c1nc(N)nc(Nc2ccccc2C#N)n1,0,0.6229015,1414 -259746,O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1,0,0.54520845,2388 -259755,COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccccc1,0,0.16845702,18993 -259758,OC(COc1ccccc1Cl)CN1CCN(CC(O)COc2ccccc2Cl)CC1,0,0.27579424,11196 -259782,Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccccc3)C2=O)cc1,0,0.3816496,6314 -259787,CCOC(=O)c1cn[nH]c1N,0,0.20440263,16242 -259789,COc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1,0,0.20590924,16137 -259796,Cc1occc1C(=O)Nc1ccccc1C(=O)O,0,0.1411743,20961 -259805,COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC)c3c2)c(C)o1,1,0.44086188,4509 -259825,CCCCNC(=O)NC1C(NC(=O)NCCCC)N(C)C(=O)N1C,0,0.13508275,21351 -259852,Cc1cc(OCCNCCO)cc(C)c1Cl,0,0.32058725,8746 -259861,COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C)nc(O)cc1=O,0,0.24226534,13412 -259865,COc1cc(NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1NC(C)=O,0,0.39627546,5826 -259881,COc1ccc(NS(=O)(=O)c2cc(-c3nnnn3C)ccc2OC)cc1,0,0.47791752,3618 -259934,OCCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0,0.32293063,8624 -259936,Cc1cccc(OCc2nnc(SCC(=O)NCCc3ccccc3)o2)c1,0,0.17320487,18633 -259950,Cc1ccc(C(=O)NCCN2CCOCC2)cc1Cl,0,0.20354794,16311 -259970,COC(=O)c1sc(NC(=O)COc2ccccc2OC)nc1C,0,0.22993444,14323 -260013,CC(C)(C)C1(C)OC(C(N)=O)C(C(N)=O)O1,0,0.30008146,9784 -260024,c1ccc(Cc2nc(-c3ccccn3)no2)cc1,0,0.44514206,4401 -260037,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.14114884,20966 -260039,O=C(O)CCCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.113857366,22506 -260074,CC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1,0,0.1974303,16806 -260079,CC(=O)CCc1ccc(OC(=O)c2cccnc2)cc1,0,0.13723469,21209 -260125,Nc1ccc2nn(-c3cccc4ccccc34)nc2c1,1,0.7439164,518 -260126,c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1,0,0.5491415,2327 -260127,CC(=O)OC(C)(CCC(C)(OC(C)=O)C(C)=O)C(C)=O,0,0.16319798,19389 -260132,Cc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O,0,0.6319272,1327 -260136,Cc1cccc(OCCCCCn2ccnc2)c1C,0,0.28117606,10881 -260139,O=C(O)Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.09779968,23150 -260165,Cc1[nH]c2ccccc2c(=O)c1CN1CCCCC1,0,0.43019482,4818 -260167,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,0,0.52446645,2715 -260180,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O,0,0.42872036,4852 -260182,COc1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.34943342,7517 -260202,Cn1c(=O)n(C)c2cc(S(=O)(=O)O)ccc21,0,0.15698427,19853 -260208,CC(C)CCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,0,0.18321092,17861 -260212,CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1O,0,0.36075157,7063 -260214,C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1,0,0.42738178,4888 -260218,Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)c1,0,0.16698448,19105 -260250,O=C(NCC1CCCO1)NC12CC3CC(CC(C3)C1)C2,0,0.2703548,11520 -260251,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.32367003,8589 -260272,CCC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.3178289,8871 -260295,Fc1ccc(CSc2nc3ncccc3[nH]2)cc1,0,0.23722516,13767 -260301,CC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)NC(=O)N1C,0,0.21035197,15802 -260342,O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.29467037,10070 -260374,C=CCn1c(C)c(C(C)=O)c(SC)nc1=S,0,0.21271025,15630 -260388,C=CP(=O)(O)c1ccccc1,0,0.3830388,6260 -260389,Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.2757347,11200 -260405,C=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.25549605,12489 -260411,C=CCN(CC=C)C(=O)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.3667557,6838 -260416,O=C(Nc1ccc2c(c1)OCCO2)c1ccco1,0,0.23006989,14311 -260425,COC(=O)CCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,0,0.1449673,20699 -260440,OCC(CO)(CO)N=Cc1c(O)ccc2ccccc12,0,0.727214,609 -260442,CN(C)S(=O)(=O)N1CCC(CCCC2CCN(S(=O)(=O)N(C)C)CC2)CC1,0,0.1953498,16939 -260490,CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.4213065,5081 -260496,COc1ccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1,0,0.1608995,19569 -260498,COc1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.14130062,20952 -260510,CCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1,0,0.21927172,15140 -260530,NC(=O)c1cccc2c3c([nH]c12)CCCC3,0,0.42432168,4978 -260531,CN1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1,0,0.31122866,9194 -260538,NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.15436722,20037 -260546,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c(OC)c1,0,0.19696893,16825 -260551,Cc1ccc(NC(=O)CSC(N)=O)cc1Cl,0,0.25748888,12345 -260556,CC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.20436835,16244 -260583,CCCCOC(=O)Nc1ccc(C(=O)OC)cc1,0,0.18808791,17485 -260592,COc1nc(NCCC2=CCCCC2)nc(OC)n1,0,0.3014604,9706 -260598,CN(C(=O)c1cccs1)c1ccccc1C(=O)O,0,0.11788153,22310 -260602,COc1ccc(CN=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.10119121,23035 -260603,CC(/C=C/c1ccccc1)NC(N)=O,0,0.53859043,2500 -260604,CCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1,0,0.56150067,2132 -260607,COc1ccc(OC)c(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)c1,0,0.28756866,10472 -260632,COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccc(Br)c1,0,0.19259879,17144 -260647,CN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1,0,0.44505385,4405 -260653,CN(C)S(=O)(=O)N1CCc2ccccc2C1,0,0.19572133,16915 -260666,Cc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.28461614,10653 -260735,O=C(Nc1nncs1)c1ccccc1Br,0,0.3016994,9690 -260787,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1,0,0.14892943,20415 -260801,O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1ccco1,0,0.40024433,5695 -260818,COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.2060615,16124 -260837,CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl,0,0.34541455,7665 -260844,COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O,0,0.50800365,3013 -260845,COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OC)c1,0,0.40288472,5608 -260857,CCN=C(NCC)SC1CC(=O)N(c2cccc(OCC)c2)C1=O,0,0.08973736,23376 -260869,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.20617655,16118 -260877,COc1cccc(OC)c1OCCNCCO,0,0.2639313,11933 -260903,CC(=O)c1ccc(N2CCCCCC2)c(F)c1,0,0.2608272,12130 -260926,CCNc1nc(NCC)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1,0,0.39908814,5732 -260933,COc1nc(Nc2ccc(C(C)=O)cc2)nc(OC)n1,0,0.38997293,6046 -260940,CCOc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2)CC1,0,0.42018414,5120 -260950,CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.22125843,15003 -260973,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.30254233,9641 -260997,COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.48899886,3379 -261000,COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cccc(OC)c2OC)c(OC)c1,0,0.4909497,3329 -261010,COc1ccccc1OCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.2137316,15546 -261029,COCCN(CCOC)Cc1c(C)[nH]c2ccccc2c1=O,0,0.40318146,5602 -261032,CCSc1nc(O)c(CC)c(=O)n1C(C)CC,0,0.21508172,15434 -261040,Cc1cccc(OCCNC(=O)c2ncn[nH]2)c1,0,0.2529028,12674 -261092,CC(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,0,0.43208748,4765 -261096,COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1,0,0.47054538,3767 -261111,Cc1cccc(-n2c(-c3ccco3)nc3ccccc3c2=O)n1,0,0.47304067,3718 -261154,C=CCNCc1cccn1-c1sc2c(c1C#N)CCCC2,0,0.32064983,8744 -261165,COC(=O)c1c(NC(=O)c2ccco2)sc2c1C(C(=O)OC)CC2,0,0.23539025,13900 -261185,Cc1ccc(S(=O)c2ccc(C)cc2)cc1,0,0.23451114,13975 -261187,Cc1cc2c(s1)CCCCC(=O)N2,0,0.2365689,13818 -261203,COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12,0,0.288464,10422 -261210,Cc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1,0,0.21182346,15686 -261256,COC(=O)C1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.21941254,15129 -261258,O=C(Nc1cccc(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.21361913,15560 -261262,CN(C)CCCNC(=O)CCC1CCCCC1,0,0.2427881,13385 -261270,Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,0,0.36456862,6927 -261280,CCOc1cccc(-c2nc3cc(C)ccc3o2)c1,0,0.52373606,2727 -261287,COc1ccc(CN2CCOCC2)cc1Br,0,0.24284802,13380 -261295,COc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.29325747,10150 -261309,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1OC,0,0.18196085,17963 -261322,CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1,0,0.7301849,587 -261330,CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1,1,0.8313083,197 -261345,COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1,1,0.5176721,2824 -261363,CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,0,0.3286683,8356 -261375,CCCCCCNC(=O)Nc1ccccc1,0,0.3467496,7615 -261381,CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N,0,0.44690448,4351 -261395,O=C(CSc1ccccn1)c1ccc(F)cc1,0,0.2235266,14823 -261397,COC(C)(C)c1cc(C(C)(C)C)nc(N)n1,0,0.29827487,9873 -261422,CC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1,0,0.28486717,10641 -261431,COc1ccc(OC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.15930767,19705 -261446,O=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.18411519,17799 -261450,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1,0,0.22161148,14977 -261459,COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1,0,0.22730432,14541 -261474,COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCCCC3)C2=O)c1,0,0.4443423,4428 -261482,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCc1ccncc1,0,0.18331097,17853 -261508,CCCCOc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.36167184,7027 -261535,COc1ccc(NS(=O)(=O)c2cccs2)c(OC)c1,0,0.28912568,10375 -261544,Cc1cc(OCC(=O)N2CCCC2)ccc1Cl,0,0.14482358,20712 -261552,COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.37439656,6554 -261582,CCN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl,0,0.13526392,21339 -261588,COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1OC,0,0.7271167,610 -261591,CC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.13091859,21599 -261597,CCC(Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)Nc1cc(C)on1,0,0.30807137,9354 -261612,Cc1cc(N=CC2=C(O)CC(C)(C)CC2=O)no1,0,0.09166287,23327 -261628,COC(=O)Cn1cnc(=O)c(C#N)c1/C=C/N(C)C,0,0.24614437,13138 -261631,C=C(C)C1CC=C(CN2CCC(C(=O)OCC)CC2)CC1,0,0.2171966,15285 -261638,C=CCn1c(-c2cccc(Cl)c2)n[nH]c1=S,0,0.17460099,18526 -261667,COc1ccc(C2=CC(c3ccc(F)cc3)n3nnnc3N2)cc1,1,0.4940119,3270 -261676,Cc1cccc(OCC(=O)N2CCC(c3ccccc3)C2)c1,0,0.17540835,18481 -261687,Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C,0,0.311218,9195 -261694,O=C(NCc1cccs1)c1ccccc1F,0,0.1581155,19783 -261697,C=CCSC1=N/C(=C\c2ccsc2)C(=O)S1,0,0.28322423,10752 -261707,O=C(Oc1cccnc1)c1cccc(Cl)c1,0,0.2623147,12040 -261713,COc1ccc(OC)c(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0,0.21577127,15386 -261718,COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.53096056,2620 -261729,COC(CCN(C)C)(c1ccccc1)c1ccccc1,0,0.3919588,5972 -261772,Cc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1,0,0.14904739,20405 -261776,CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc12,0,0.6514319,1151 -261787,CCCCOCCCNC(=O)Cc1cccs1,0,0.17216498,18717 -261798,COc1cc(OC)cc(C(=O)Nc2cccc(C(C)=O)c2)c1,0,0.33270836,8207 -261834,Oc1ccc(C=NCC2COc3ccccc3O2)cc1,0,0.3530352,7362 -261875,c1ccc(CSc2cn3c(n2)CCC3)cc1,0,0.23490064,13942 -261877,Cc1cc2nsnc2c(S(=O)(=O)NCC(=O)O)c1C,0,0.15338224,20110 -261907,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22231492,14923 -261916,O=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2,0,0.618607,1459 -261918,O=C(CSc1ncccn1)Nc1ccccc1,0,0.26769334,11692 -261941,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1,0,0.07980724,23602 -261955,COc1ccccc1Oc1ccccc1C(=O)O,0,0.2005671,16566 -261957,CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.26310003,11992 -261961,Cn1c2ccccc2c2ccc(CC(=O)O)cc21,0,0.25978443,12185 -261977,O=c1cc(-c2ccncc2)oc2ccccc12,0,0.5288082,2653 -262013,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)NCCCO,0,0.22293028,14876 -262014,COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.20212522,16447 -262023,Cc1ccc(CCC(=O)Nc2nccs2)o1,0,0.35504022,7283 -262033,O=c1cc(O)sc2ccccc12,0,0.38333175,6248 -262050,CCCc1nnc(NC(=O)CC(=O)OCC)s1,0,0.17881851,18196 -262071,COc1ccc(OC)c(C(=O)c2coc3ccc(OC)cc23)c1,0,0.68600607,869 -262097,O=S(=O)(NCC1CCCO1)c1cc(Cl)ccc1Br,0,0.24517418,13223 -262119,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,0,0.18113765,18028 -262125,C#CCOC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.10964964,22672 -262151,CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1,0,0.57022125,1996 -262159,CN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1,0,0.29366776,10124 -262169,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1,0,0.27600053,11178 -262208,CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1,0,0.4434538,4448 -262211,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1,0,0.43380156,4711 -262222,CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1,0,0.14124174,20956 -262238,CCCCc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.27220318,11415 -262243,CC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21,0,0.501572,3122 -262246,COCCOC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.18668203,17589 -262267,CCN1C(=O)NC(c2cccnc2)C(C(=O)OC)=C1C,0,0.12602605,21895 -262305,CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O,0,0.28855804,10416 -262318,COc1ccccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.2635662,11958 -262342,COc1cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc(OC)c1OC,0,0.43332943,4723 -262349,CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12,0,0.5510465,2296 -262369,COc1ccc(OC)c(NC(=O)c2ccc(NC(C)=O)cc2)c1,0,0.33045098,8281 -262373,Cc1ccc(C)c(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)c1,0,0.22362404,14813 -262375,O=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1,0,0.42977235,4824 -262379,c1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.23863198,13662 -262432,CC(=O)N(CCCN(C)C)CCC(C)CCC=C(C)C,0,0.32390904,8579 -262446,O=C(COc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,0,0.27467528,11265 -262453,COCCCNS(=O)(=O)c1ccccc1,0,0.26412222,11918 -262463,COc1ccccc1OCCSc1nc2ccccc2c(=O)[nH]1,0,0.24483085,13248 -262465,O=C(O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,0,0.12827276,21773 -262487,O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.2338374,14032 -262495,CCCCC(CC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18864764,17446 -262509,COC(=O)C(CC(C)C)Oc1ccc2c(C)cc(=O)oc2c1,0,0.15824795,19770 -262561,Cc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.3553259,7274 -262564,CC(C)COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.21399349,15519 -262585,CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)CC1,0,0.46459055,3905 -262586,COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1,0,0.30733246,9383 -262587,CCCCOc1ccccc1C1C(C(=O)OC)=CN(CC)C=C1C(=O)OC,1,0.7621407,424 -262593,Cc1ccc(-c2nc3cc(C)ccc3o2)cc1,0,0.49188924,3311 -262601,CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2,0,0.4250769,4958 -262604,CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C,0,0.31570986,8984 -262609,COc1ccc(Nc2nc3ccccc3nc2C)cc1,0,0.69677395,788 -262616,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1,0,0.29001448,10321 -262623,Cc1cc(Br)c(S(=O)(=O)NCCN2CCOCC2)cc1C,0,0.25956023,12195 -262627,Oc1ccccc1OCc1nc2ccccc2s1,0,0.5761663,1915 -262646,CCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.1478458,20499 -262649,CCOc1ccc(/C=C\C(C)=N\O)cc1,0,0.45697486,4084 -262691,CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1,0,0.09012613,23365 -262706,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1,1,0.3963093,5824 -262710,CS(=O)(=O)NCCSCc1ccco1,0,0.23403552,14017 -262719,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCCC1,0,0.16347319,19369 -262721,COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1,0,0.3015096,9703 -262727,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C,0,0.30206674,9669 -262736,CCCCC(CC)CNC(=O)c1cccs1,0,0.23259532,14138 -262769,COC(=O)CCCCCc1ccc(C(C)=O)s1,0,0.21839218,15202 -262779,COc1cc(CNc2cccc(F)c2)cc(Br)c1O,0,0.5030844,3092 -262790,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccco1,0,0.2584929,12275 -262812,CCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O,0,0.1451351,20687 -262816,CCCCCCS(=O)Cc1ccccc1,0,0.30995446,9254 -262831,CC(=O)CCC(=O)NCCc1ccccc1F,0,0.1310733,21591 -262837,CC(C)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.42821962,4868 -262842,Cc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1,0,0.20431761,16248 -262884,CCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1,0,0.2160818,15359 -262886,COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1,0,0.30208758,9668 -262913,CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2,0,0.25934553,12215 -262918,O=C(C(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.19228628,17179 -262925,CNc1ccc(OC(F)F)cc1C(=O)c1ccccc1,0,0.39090046,6010 -262934,COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1OC,0,0.14211252,20893 -262957,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OC)cc1,0,0.13469715,21378 -262961,CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.053352334,23929 -263011,CCCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1,0,0.27287355,11368 -263019,O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1,0,0.16944154,18915 -263030,COc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1,0,0.49063256,3337 -263043,CC(C)c1nnc(NC(=O)CSc2ncn[nH]2)s1,0,0.10082576,23047 -263066,Nc1nnc(-c2ccc(F)cc2)s1,0,0.20966618,15845 -263071,CCOc1cccc(C(=O)N2CCCCC2c2cccnc2)c1,0,0.1366992,21243 -263078,CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2,0,0.25934553,12216 -263079,Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1F,0,0.4416391,4486 -263085,COC(=O)CCC(=O)Nc1ccc(C)cc1OC(=O)CCC(=O)OC,0,0.18135609,18009 -263094,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1OC,0,0.69499856,800 -263121,COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.13000204,21668 -263123,Cc1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,0,0.15795432,19793 -263131,COC(=O)CC1SC(=O)NC1=Nc1ccccc1,0,0.22914954,14376 -263139,C=CCN(CC=C)S(=O)(=O)c1ccc2nsnc2c1,0,0.44338003,4452 -263157,NS(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,0,0.4316539,4782 -263160,CN1C(=O)C(Cc2cccs2)C(=O)N(C)C1=O,0,0.08763161,23429 -263168,CCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1,0,0.19047056,17322 -263191,C=CCN1C(=O)NC2(CCCCC2)C1=O,0,0.27603054,11177 -263248,CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21,0,0.23727621,13761 -263259,COc1ccccc1CNCc1cc(OC)c(OC)cc1OC,0,0.5232729,2735 -263276,COCC(C)N=Cc1c(O)[nH]c2ccccc12,0,0.39361513,5910 -263287,COc1ccc(-n2c(O)c(/C=N/n3cnnc3)c3ccccc3c2=O)cc1,0,0.6288729,1360 -263306,CCOCCCNC(=O)c1cccs1,0,0.28959948,10344 -263314,COc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1,0,0.3640893,6942 -263320,COc1cccc(N2C(=O)N(c3ccccc3)C3CS(=O)(=O)CC32)c1,0,0.33492362,8107 -263326,Cc1ccc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)cc1C,0,0.19280097,17134 -263328,CC(=O)NC(c1ccco1)c1ccc2cccnc2c1O,1,0.88217914,90 -263330,CC1=C(C(=O)OCCOC(C)C)C(c2cccnc2)C2=C(CCCC2=O)N1,0,0.32772708,8408 -263333,Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1,0,0.6181203,1469 -263347,Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1,0,0.40686932,5504 -263357,COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.2418605,13445 -263359,CCC(C)c1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O,0,0.11888946,22258 -263380,CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.80880994,262 -263395,COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C,0,0.19276148,17135 -263403,Cn1cnc2nc3n(c2c1=O)CCC3,0,0.17416334,18553 -263434,CSc1nc(C)cc(SCCO)n1,0,0.2710673,11483 -263435,CCCn1c2ccccc2c2nnc(SCC(=O)OC)nc21,0,0.17820424,18244 -263442,CCOC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.16249862,19455 -263449,CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)CC1,0,0.15527901,19980 -263450,O=C(NCCCN1CCOCC1)c1ccc(Br)cc1,0,0.25644207,12424 -263461,CCCCn1c(NC(=O)c2ccccc2)nc2ccccc21,0,0.3693988,6731 -263468,COc1ccc(NC2=C(C)C(=O)CC2)cc1,0,0.23486733,13944 -263473,CCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1,0,0.16303223,19402 -263480,CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.32772312,8409 -263499,COc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(C)(=O)=O,0,0.3261557,8480 -263506,O=C(O)CCCNS(=O)(=O)c1ccc(F)cc1,0,0.14031233,21013 -263519,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Br)o1,0,0.16227996,19472 -263571,CC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(C)=O)C(C)=O,0,0.30982205,9258 -263583,COc1cc(CNC2CCCC2)cc(OC)c1,0,0.28615776,10555 -263585,CC(=Nc1ccccc1)Nc1ccccc1,0,0.4107084,5380 -263592,CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O,0,0.39110568,6004 -263599,C=CCn1cnc2scc(-c3ccccc3)c2c1=O,0,0.46179354,3976 -263600,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O,0,0.19380218,17050 -263606,CCN(CC)C(=O)C1CCCN(Cc2ccccc2F)C1,0,0.27869028,11015 -263692,CC(=O)Oc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.10162179,23015 -263728,COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1,0,0.34561282,7651 -263741,Cc1c(C#N)c2ccccc2n1CC(=O)NCC1CCCO1,0,0.25154012,12765 -263776,CN(C)CCOCCP(=O)(c1ccccc1)c1ccccc1,0,0.25355172,12636 -263777,O=C(O)/C=C(/c1ccccc1)C(F)(F)F,0,0.40759593,5483 -263783,COc1ccc(NC(=O)C(CC(=O)O)Cc2ccccc2)cc1,0,0.113943614,22503 -263809,CCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.13542525,21328 -263825,Cc1ccc(CSCCNS(C)(=O)=O)cc1,0,0.24928513,12910 -263836,c1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.2608659,12126 -263842,CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)C(C)C2)cc1,0,0.25897986,12244 -263847,Cc1cccc(OC(=O)N2CCOCC2)c1,0,0.18568072,17658 -263854,CS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,0,0.23940201,13595 -263856,CC1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.21759282,15254 -263865,O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.20102152,16530 -263866,COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC,0,0.2419126,13441 -263869,Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCCC4,0,0.65346324,1123 -263901,Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1,0,0.51338166,2900 -263904,CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1,0,0.5512417,2293 -263908,COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1,0,0.18940945,17390 -263916,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2cc(C)on2)n1,0,0.23987828,13572 -263928,Cc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.1681089,19024 -263934,CCCCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.08614175,23470 -263979,N#Cc1ccc(CSCC(=O)O)cc1,0,0.10401462,22916 -263983,CCn1c(=O)cc(O)c2ccccc21,0,0.21057898,15782 -263998,Cc1nc2c(=O)oc3ccccc3c2n1-c1ccccc1,0,0.60520476,1601 -264007,CC(C)(C)SCCNC(=O)COc1ccccc1,0,0.18652171,17596 -264009,CNc1oc(C)nc1S(=O)(=O)c1ccccc1,0,0.2915509,10236 -264025,COC(=O)N1CC(C)N(C(=O)OC)CC1C,0,0.19799095,16765 -264035,O=C(Nc1ccc(Cl)cc1)C1CC2CCCC(C1)C2=O,0,0.26797092,11673 -264066,O=C(O)CP(=O)(O)c1ccc(Cl)cc1,0,0.13775493,21177 -264112,Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21,0,0.435509,4669 -264122,C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C,0,0.39599735,5835 -264123,Cc1ccc(N2CCN(CC3CC=CCC3)CC2)cc1,0,0.22431467,14752 -264124,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCO,0,0.22013298,15086 -264125,CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21,0,0.4487506,4296 -264126,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12,0,0.5243101,2719 -264138,O=C(CC(c1ccccc1)c1ccccc1)NCCO,0,0.21300814,15603 -264197,Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)ccc2F)cc1,0,0.36582026,6880 -264201,CC(=O)Nc1ccc(OC(=O)c2ccccc2N)cc1,0,0.3146143,9041 -264207,CC(C)CN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O,0,0.25783443,12314 -264213,Fc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.41690803,5210 -264217,CCC(=O)Nc1ccc(C(=O)n2nc(C)cc2C)cc1,0,0.20472872,16222 -264225,COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,0,0.2566102,12410 -264264,Cc1c(C(N)=O)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1,0,0.5420239,2447 -264281,COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc1OC,0,0.5371121,2531 -264289,O=S(=O)(Cc1ccccc1)NCC1CCCO1,0,0.2205,15058 -264291,COCc1cc(C)[nH]c(=O)c1C#N,0,0.21872266,15176 -264293,CCCCNC(NCCCC)=C(S(=O)(=O)CC)S(=O)(=O)CC,0,0.26518327,11858 -264298,Cc1ccccc1-c1noc(-c2ccc(O)cc2)n1,0,0.40475637,5557 -264304,CCCC(=O)c1ccc(N2CCOCC2)c(F)c1,0,0.2947671,10066 -264315,COCc1cc(=O)n2[nH]c(-c3cccc(Br)c3)cc2n1,0,0.28764427,10465 -264317,O=c1cc(C(F)F)oc2c1ccc1ccccc12,0,0.76111764,427 -264318,CC(=O)N1CN2CN(C(C)=O)CC(C(=O)c3ccccc3)(C2)C1,0,0.25101507,12792 -264328,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,0,0.59024745,1761 -264331,Cc1cccc(N2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c1C,0,0.30507165,9502 -264348,CCCN(CCO)Cc1ccc(F)c(Br)c1,0,0.25526825,12504 -264357,COc1cccc(OC)c1C(=O)N1CCN(Cc2ccccc2C)CC1,0,0.33280236,8200 -264383,CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.23938711,13597 -264386,CN=C(C)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.21783085,15241 -264409,Nc1nc(OCC(F)(F)F)cc(Oc2ccccc2F)n1,0,0.24382381,13313 -264451,CCOc1ccccc1NC(=O)CSc1ccccc1,0,0.19887523,16706 -264455,CN(C)c1nc(N)nc(-c2ccco2)n1,0,0.34409377,7722 -264526,Cc1cc(N=Cc2cc(Br)ccc2O)no1,0,0.44827512,4311 -264531,CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1,0,0.25923035,12222 -264541,CC1CCN(C(=O)COc2ccccc2F)CC1,0,0.15326865,20117 -264549,C=CCc1cccc(/C=N/c2nc3ccccc3n2CC)c1O,0,0.6619585,1061 -264550,C(=C/c1ccccc1)\C=N\n1cnnc1,0,0.35442132,7314 -264554,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1O)C2=O,0,0.19371527,17057 -264565,OCc1cn(-c2ccccc2)nc1-c1cccnc1,0,0.33047485,8279 -264566,Cc1ccc(N(CC(=O)NC2CC3CCC2C3)S(C)(=O)=O)cc1C,0,0.23307523,14095 -264581,CCCc1cc(=O)oc2c(C)c3occ(C)c3cc12,0,0.54297805,2431 -264598,COCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.13966969,21050 -264610,CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.16923511,18934 -264620,COc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.44854107,4304 -264630,COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1,0,0.49277213,3297 -264632,CCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C,0,0.24166517,13457 -264643,CCCCS(=O)CC(CS(=O)CCCC)OC(=O)c1ccccc1,0,0.21804613,15227 -264665,CCCCOc1ccccc1C1C(C(=O)OC)=C(C)N(C)C(C)=C1C(=O)OC,0,0.38679835,6138 -264693,COc1ccc2c(C)c(Cl)c(=O)oc2c1,0,0.46491978,3901 -264709,O=C(CCc1ccccc1)Nc1ccncc1,0,0.2717917,11436 -264712,Cn1c(CNc2nc3ccccc3n2C)nc2ccccc21,0,0.34372407,7750 -264717,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1,0,0.3534704,7348 -264719,COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1OC,0,0.557684,2199 -264721,Cc1ccc(C(=O)c2ccc(O)cc2)cc1C,0,0.49639904,3231 -264746,CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1,0,0.35493717,7292 -264748,Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1,0,0.61869687,1457 -264770,CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1,0,0.20259303,16400 -264774,COC(=O)CCC(=O)Nc1cccc2c(NC(=O)CCC(=O)OC)cccc12,0,0.31649762,8942 -264781,COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.42224252,5051 -264795,O=C(O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3,0,0.29188192,10219 -264800,CCOc1cccc(OCCOCCN(C)Cc2ccccc2)c1,0,0.1912017,17264 -264812,O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12,0,0.60988665,1556 -264818,Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F,0,0.49910063,3177 -264822,CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,0,0.46339586,3939 -264845,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC,0,0.21886772,15164 -264846,O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)o1,0,0.41378105,5288 -264875,NC/C(=N\O)c1ccc(Cl)cc1Cl,0,0.2470221,13069 -264887,Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,0,0.26922733,11589 -264895,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.23205237,14177 -264922,CCC(CC)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.12978618,21684 -264947,COc1cccc(C(=O)N2CCSC2=S)c1,0,0.25076073,12808 -264950,COC(=O)c1ccc(Cl)c(NC(=O)NC2CCCCC2)c1,0,0.1993047,16680 -264961,S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCOCC1,0,0.3385002,7962 -264976,O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.10892655,22710 -264986,O=C1CC(N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1ccc(F)cc1,0,0.2734786,11325 -265001,COc1ccc(C(=O)/C(C)=N/O)cc1OC,0,0.24084571,13508 -265013,COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.33042586,8286 -265017,NC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.20573965,16147 -265056,COc1ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc1,0,0.20637393,16102 -265058,CCOC(=O)c1[nH]c(C)c(/C(C)=N\O)c1C,0,0.29435274,10084 -265078,CCCCn1cnc2sc3c(c2c1=N)CCCC3,0,0.42021587,5118 -265090,CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC,0,0.24619818,13132 -265124,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.24198596,13435 -265132,CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.36400786,6948 -265133,CCC1=NC(c2ccccc2OC)N(O)C1(C)C,0,0.21681045,15311 -265150,C=CCOc1ccc(/C(CC)=N/O)c(OC)c1,0,0.2335396,14058 -265164,O=C(NCc1ccco1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.169354,18920 -265166,CCc1ccc(C(=O)NCC2COc3ccccc3O2)o1,0,0.21768782,15249 -265170,CCn1cc(CNC(=O)c2cc(Cl)ccc2OC)c(C)n1,0,0.1723416,18692 -265180,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccco1,0,0.26007056,12167 -265189,CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2,0,0.23988467,13571 -265197,CC(=Nc1ccccc1C)C1=C(O)C(C)OC1=O,0,0.3183253,8843 -265204,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1,0,0.24822338,12987 -265237,CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.23917986,13619 -265249,CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nsnc3c2)C1,0,0.24471882,13257 -265254,CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ncn[nH]1,0,0.22190686,14952 -265264,CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Cl)c(Cl)c1,0,0.21175864,15693 -265266,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1,0,0.11675149,22364 -265290,CCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.17192955,18732 -265297,COCCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1,0,0.19326279,17098 -265321,O=C(c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.22969069,14335 -265326,CCN1CCN(Cc2ccc(C)cc2)CC1,0,0.22461876,14728 -265353,O=C1C=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.7075359,717 -265362,O=C(NCCOc1ccccc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O,0,0.53421164,2569 -265404,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.32254478,8640 -265417,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.3138152,9079 -265420,CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26440737,11903 -265421,CCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1,0,0.2611818,12102 -265435,CCN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.07423621,23716 -265446,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.37972018,6377 -265451,CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1,0,0.32473075,8538 -265470,COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.14836666,20458 -265478,COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)c1,0,0.14383149,20788 -265489,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C,0,0.38259667,6281 -265516,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C,0,0.45710889,4080 -265527,CCCc1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)[nH]c(=O)c1CC,0,0.23349306,14064 -265534,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C,0,0.31077057,9224 -265538,O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.73777115,551 -265541,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.35771766,7172 -265542,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.42175266,5072 -265552,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1,0,0.33484718,8110 -265557,COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3o2)c1,0,0.42832845,4862 -265574,Cc1c(F)cccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.476869,3632 -265581,C/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1,0,0.52558404,2696 -265597,Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1,0,0.820154,227 -265626,C/C(=N\Nc1ccccc1)c1cccs1,0,0.46238667,3959 -265634,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1,0,0.8318337,195 -265641,COc1ccc(OC)c(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1,0,0.2938548,10115 -265693,CC(=O)N1c2ccccc2C2CCCC[C@H]21,0,0.2683934,11643 -265708,CC/C=C(/NC(C)=O)c1ccccc1,0,0.47561586,3650 -265725,CCOC(=O)C1=CCC2c3c(c4ccccc4n3C)C(=O)C1N2C(=O)OC(C)(C)C,0,0.22433603,14749 -265731,C#CCCc1cocc1/C=[N+](\[O-])c1ccc(C(=O)OCC)cc1,0,0.5375589,2516 -265758,CCC(C(=O)n1cccc1C#N)c1ccccc1C,0,0.2737411,11307 -265781,Cc1ccccc1[C@@]1(C)ON(c2ccccc2C(F)(F)F)C1=O,0,0.5299186,2631 -265798,O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.24427125,13280 -265816,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.3274627,8416 -265817,CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(C)c1,0,0.29599437,9998 -265890,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.23903987,13627 -265896,CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.23903987,13628 -265933,Cc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3,0,0.2926895,10177 -265934,O=C(O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@@H]3C=C[C@]12O3)c1ccc([N+](=O)[O-])cc1,0,0.35721046,7195 -265940,COc1cccc(C(=O)O[C@H]2[C@H](C)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.31393626,9070 -265982,CCN1C(=O)CC(C(C)C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21,0,0.2172563,15282 -266007,Cc1cc2c(cc1C)NC1(C[C@H]3CCC(=O)N4CC[C@@H](C1)[C@@H]34)C(=NC(C)(C)CC(C)(C)C)N2,0,0.46440813,3912 -266014,C[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1,0,0.2598057,12182 -266019,C[C@@H](CSc1ccc(Br)cc1)CN1CC[C@H](O)CCC1=O,0,0.14545922,20662 -266020,O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccc(Br)cc1)c1ccccc1,0,0.24508058,13230 -266021,O=C(N[C@H]1CCC(=O)N(CCSc2ccc(Br)cc2)CC1)OCc1ccccc1,0,0.101832956,23000 -266055,O=C(O)C1CCCNC1,0,0.3120071,9159 -266056,C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O,0,0.30455127,9529 -266063,S=C1NCCN1,0,0.29747593,9922 -266075,O=C(O)CP(=O)(O)O,0,0.18838379,17464 -266163,O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1,0,0.30499908,9509 -266167,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.10241229,22972 -266224,CCc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2,0,0.16721825,19089 -266245,N#CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.22901128,14387 -266260,COc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1,0,0.25509933,12515 -266287,Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12,0,0.4977325,3201 -266294,CCN1C(=O)N(CC)C2C1N(C(C)=O)C(=O)N2C(C)=O,0,0.15336993,20112 -266330,COc1cc(NC(=O)c2cccs2)cc(OC)c1,0,0.34532902,7669 -266431,CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1,0,0.23149683,14213 -266439,COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.17202203,18727 -266440,CC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O,0,0.35540563,7268 -266446,CCC(=O)Nc1cc(C)c(NC(=O)c2ccccc2OC)cn1,0,0.37093484,6669 -266469,Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21,0,0.22830942,14451 -266479,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C,0,0.038247086,23970 -266484,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1C(C)c1ccccc1,0,0.2607715,12134 -266490,COc1ccc(N2CCN(C(=O)CSc3nnc4nc(C)cc(C)n34)CC2)cc1,0,0.14290573,20845 -266541,COCCCNC(=O)c1c(-c2ccccc2)noc1C,0,0.2589934,12242 -266553,O=C(Oc1ccccc1)c1ccc2nccnc2c1,0,0.326577,8457 -266560,Cc1nn(CC(=O)N(C)C)c(=O)c2ccccc12,0,0.20770371,15992 -266591,CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O,0,0.59272075,1727 -266619,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.2072444,16027 -266627,Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C,1,0.6186105,1458 -266631,CCOC(=O)C1C2C=CC3(CN(Cc4ccco4)C(=O)C13)O2,0,0.12792878,21789 -266632,Cc1cc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)no1,0,0.18781537,17509 -266644,COc1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1Cl,0,0.25649217,12418 -266655,CCC(C)N(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1,0,0.17984113,18120 -266659,CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccoc1C,0,0.1740478,18565 -266663,Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2,0,0.719473,658 -266675,CCCn1c2c(c(O)c(C(=O)Nc3ccccc3)c1=O)CCCC2,0,0.25582865,12468 -266677,COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1,0,0.22715719,14554 -266686,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1,0,0.23510651,13928 -266692,Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1)N2,0,0.39331964,5924 -266731,Cc1cc2c(c(=O)o1)C(C(C)C)C(C#N)=C(N)O2,0,0.4762343,3640 -266732,COc1ccc(-c2[nH]nc3oc(=O)cc(C)c23)cc1,0,0.5196032,2793 -266769,COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.15524064,19984 -266770,CCOC(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.18789588,17499 -266815,COC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.4356623,4657 -266816,COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(C)cc2)cc1OC,0,0.18412331,17798 -266822,Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1,0,0.34615356,7635 -266828,COc1cccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1,0,0.26695678,11734 -266837,CC(C)COC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.103002295,22951 -266844,Cc1ccnc(-n2c(-c3ccco3)nc3ccccc3c2=O)c1,0,0.47984532,3577 -266862,CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)OC)C(=O)C(C)(C)O2,0,0.079804786,23603 -266864,CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1,0,0.23161505,14205 -266892,CCc1nccn1S(=O)(=O)c1ccc(C)c(C)c1,0,0.28204077,10831 -266896,CNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.15715748,19844 -266928,CCc1nnc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)s1,0,0.4357111,4653 -266933,COCCn1nnnc1C(c1ccc(OC)cc1)N1CCC(C)CC1,0,0.17636013,18399 -266951,O=C(O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.067292936,23815 -266954,COC(=O)c1cn(CC(=O)NC2CCCCC2)c2ccccc12,0,0.14703453,20563 -266966,CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1C,0,0.47937888,3586 -266975,Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,0,0.28650516,10533 -266976,CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1,0,0.25588155,12463 -266989,Cc1cccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1,0,0.15402003,20059 -266995,CCCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,0,0.5080954,3009 -267014,CCNc1oc(COc2ccccc2F)nc1C#N,0,0.3682651,6783 -267068,Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)s1,0,0.15706505,19850 -267071,CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccco2)NC(=O)N1,0,0.37300926,6603 -267089,Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1C,0,0.21581584,15380 -267093,Cc1ccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)CC2COCCO2)cc1,0,0.31450745,9046 -267155,COc1ccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1,0,0.215192,15425 -267163,Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O,0,0.07906528,23623 -267164,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.20995632,15826 -267203,Cn1c(CCNC(=O)OC(C)(C)C)n[nH]c1=S,0,0.1468263,20579 -267237,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)OCc1ccccc1,0,0.27568582,11205 -267260,CCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1,0,0.08225317,23551 -267285,Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)s1,0,0.16856751,18978 -267292,C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1,0,0.20710993,16038 -267306,CCOC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.17404066,18568 -267308,CCn1c(=O)c(C(=O)NCCCO)c(O)c2ccccc21,0,0.25363046,12631 -267339,CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1,0,0.24649304,13109 -267365,CCC(C)NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.116154455,22398 -267407,COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(OC)c1,0,0.17664401,18371 -267434,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1Cl,0,0.20965324,15847 -267451,Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1,0,0.34546196,7660 -267464,O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1N1CCOCC1,0,0.1079028,22758 -267465,Cc1ccc(-c2ccc(C(=O)O)[nH]2)cc1,0,0.22857124,14430 -267482,CCN(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.19477813,16980 -267483,COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.16477275,19276 -267492,CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.20477097,16216 -267500,CCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,0,0.086767204,23447 -267502,COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccc(O)c3OC)n2)cc1,0,0.43013722,4822 -267507,CC(=O)OC(C(=O)NC1CCCCC1)c1ccncc1,0,0.19664475,16844 -267516,CCC(=O)N(Cc1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.4525879,4188 -267544,Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.16381432,19350 -267566,COc1ccccc1-c1nc(NC(C)=O)n[nH]1,0,0.30123338,9717 -267568,O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.33978567,7918 -267583,CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.200724,16554 -267586,Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)C(C)O2,0,0.13569449,21310 -267617,COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccco1,0,0.25527942,12503 -267619,Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc12,0,0.3036089,9567 -267641,CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1,0,0.20231532,16429 -267645,c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12,0,0.30326414,9590 -267664,CCC(C)(C)n1nnnc1C(c1ccccc1F)N1CCC(C(N)=O)CC1,0,0.096506976,23194 -267684,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(N)=O,0,0.14164454,20925 -267707,O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1,0,0.16030554,19612 -267714,COC(=O)c1cccc(COC(=O)CNC(=O)c2ccco2)c1,0,0.06299737,23864 -267725,O=C(Cn1nnc(-c2ccccc2)n1)NCc1cccs1,0,0.0791136,23621 -267757,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12,0,0.41604382,5233 -267774,Cc1cnc(C)c(N2CCC(C(=O)NC(C)c3cccs3)CC2)n1,0,0.1746605,18524 -267793,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(Cl)cc1Cl,0,0.40757114,5484 -267800,CNC(=O)c1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2,0,0.40263528,5620 -267801,COc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.109373525,22689 -267818,Cc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.21186225,15683 -267819,Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1,0,0.21273588,15627 -267824,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1nc2ncccn2n1,0,0.5084036,2999 -267835,CCOC(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C,0,0.16040036,19602 -267858,CC(=O)Nc1ccc(NC(=O)N2CCCCC2)cc1,0,0.21118475,15735 -267875,N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2,0,0.07132674,23761 -267886,COC(=O)C1(CCSC)NC(c2ccccc2OC)C2C(=O)N(C)C(=O)C21,0,0.18187697,17967 -267897,O=C(OC(C(=O)NCc1cccs1)c1ccccc1Cl)c1ccco1,0,0.13955183,21056 -267902,COc1ccc(-c2noc(C3CCCN(C(=O)c4cccs4)C3)n2)cc1,0,0.10074115,23053 -267952,O=C(CN(Cc1ccccc1F)C(=O)c1ccco1)NCc1ccc(F)cc1,0,0.1978759,16775 -267968,CCCN1C2CCCC1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2,0,0.17477307,18518 -267978,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.44589853,4377 -267991,COC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)c1,0,0.15645371,19888 -267998,Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1,0,0.18856958,17454 -268008,Cc1cccc(C(=O)NC2CC3CCCC(C2)N3C(=O)NC2CCCCC2)c1,0,0.28214186,10818 -268047,CCCC(=O)c1cc(F)c(N2CCOCC2)cc1C,0,0.27021447,11528 -268057,O=C(COc1ccccc1)N1CCN(C(=O)c2cccs2)CC1,0,0.279372,10991 -268082,C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.49926218,3176 -268087,CCOC(=O)C(C(=O)OCC)c1nc(C)nc2c1nnn2Cc1ccccc1Cl,0,0.16877696,18965 -268095,COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.30337527,9585 -268101,CCCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.13969134,21047 -268103,CCC(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1,0,0.15760136,19814 -268148,Cc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1,0,0.3514773,7428 -268150,CCOC(=O)c1ccc(NC(=O)CC2SC(=NC)N(C)C2=O)cc1,0,0.12370219,22006 -268153,CCCn1c(NCc2cccc(OC)c2OC)nc2ccccc21,0,0.31967485,8789 -268210,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c(OC)c1,0,0.13153234,21568 -268214,CCOC(=O)CCCNS(=O)(=O)c1c(C)ccc2nsnc12,0,0.21197002,15673 -268215,Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)cc1,0,0.3942062,5901 -268226,CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21,0,0.34759957,7581 -268239,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccs5)CC4)nc32)cc1,0,0.15224735,20198 -268262,CC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C,0,0.6828681,895 -268295,CCC(=O)Nc1cc(C)c(NC(=O)CCc2ccccc2)cn1,0,0.28359655,10724 -268347,CCc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12,0,0.2382703,13699 -268353,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.11535995,22443 -268360,CCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1,0,0.18789549,17500 -268369,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCC#N)c(OC)c1,0,0.3021278,9667 -268372,CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,0,0.59799856,1669 -268378,Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1,0,0.30543593,9481 -268394,CCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O,0,0.29368,10123 -268407,CC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1,0,0.28216088,10816 -268411,CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.12903611,21733 -268430,CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.16817865,19016 -268435,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)o1,0,0.22000884,15091 -268440,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1,0,0.17345715,18614 -268460,Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.16111723,19555 -268479,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,0,0.50814795,3008 -268497,CCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O,0,0.12998736,21669 -268504,CCOC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.2146466,15465 -268511,CCCSc1nsc(SCCC)c1C(N)=O,0,0.22953607,14346 -268535,CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12,0,0.4672101,3847 -268537,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1,0,0.14381368,20789 -268544,COc1cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc(OC)c1OC,0,0.5374997,2518 -268549,c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.38221517,6289 -268579,CC(=O)Nc1ccc(S(=O)(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1,0,0.19326505,17097 -268583,CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC1,0,0.17828716,18239 -268609,Cc1ccc(C)c(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)c1,0,0.26557195,11836 -268640,O=C(NCc1ccc(F)cc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1,0,0.10615404,22830 -268645,CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.09592553,23217 -268698,CC(C)c1ccccc1NC(=O)c1cccnc1,0,0.22299536,14872 -268709,COc1ccc2cc(C)c(SCC(=O)Nc3cc(C)on3)nc2c1,0,0.40677008,5510 -268712,CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)CC1,0,0.113067254,22536 -268730,COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1-n1cnnn1,0,0.44171658,4485 -268771,Cc1cc(C(F)F)n2nc(C(=O)O)nc2n1,0,0.13738471,21197 -268787,O=C(c1ccccc1)c1ccc2nc[nH]c2c1,0,0.46449044,3907 -268792,Cc1ccc(C)c(NS(=O)(=O)c2c(C)ccc3nsnc23)c1,0,0.60025644,1655 -268799,COC(=O)c1cccc2c1-c1ccccc1/C2=N/O,0,0.59399813,1708 -268802,CN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1,0,0.20524026,16177 -268820,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O,0,0.10442973,22900 -268827,O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14579548,20639 -268836,CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.20961565,15852 -268837,COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,0,0.23726623,13762 -268869,CCNc1nnc(-c2ccc(C)cc2)o1,0,0.18123399,18020 -268873,CCCOC(=O)CN1C(=O)c2ccccc2C1=O,0,0.10592324,22839 -268882,COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1,0,0.31029388,9234 -268887,CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09899155,23118 -268890,O=C(c1ccc(F)cc1)N1CCC(O)(c2cccnc2)CC1,0,0.18243107,17924 -268900,CCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,0,0.38140583,6323 -268908,COc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1,0,0.3152567,9004 -268910,O=C(O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,0,0.119862884,22220 -268918,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1ccco1,0,0.4281313,4871 -268922,Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccc(C(F)(F)F)c3)C2)n1,0,0.29645917,9979 -268927,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCc1ccc(F)cc1,0,0.23677814,13803 -268929,CCOc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1OCC,0,0.2665798,11759 -268947,CC(C)Cn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21,0,0.29965788,9808 -268953,Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NCC4CCCO4)nc32)c1,0,0.13195753,21541 -268957,COc1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1,0,0.21342191,15577 -268964,Cc1nc(C)n(C(C)CC(=O)O)n1,0,0.09145561,23332 -268981,CCOC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1,0,0.2140969,15508 -268999,CSc1ccccc1NC(=O)c1cccs1,0,0.33080903,8272 -269020,Cn1c(=O)n(C)c2cc(NS(C)(=O)=O)ccc21,0,0.14318971,20831 -269029,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)cc1,0,0.2111969,15734 -269039,CCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,0,0.17275411,18662 -269042,COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)cc1,0,0.23425867,13993 -269048,CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3F)CC2)C1,0,0.3541456,7325 -269088,Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.104747005,22888 -269099,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCC1,0,0.5685953,2019 -269106,COc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,0,0.46568745,3877 -269112,Brc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1,0,0.4726914,3726 -269118,CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.23539773,13898 -269124,Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1,0,0.45127925,4225 -269131,CCOC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1,0,0.1827656,17895 -269136,CC(C)NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.14824434,20467 -269166,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1,0,0.29498577,10051 -269170,CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1,0,0.19461417,16991 -269171,CCCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.3515322,7423 -269206,CC(C)CCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13441597,21399 -269244,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,0,0.08826166,23415 -269250,CN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1,0,0.14042412,21006 -269252,CCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1,0,0.3647791,6923 -269262,O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.08143077,23573 -269264,CCOCCCNC(=O)c1c[nH]c2cc(C)ccc2c1=O,0,0.293786,10118 -269298,COc1ccc(Cl)cc1C(=O)Nc1nnn(C)n1,0,0.27615294,11171 -269307,COCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,0,0.19877408,16715 -269323,CCN(CC)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1,0,0.20542188,16166 -269349,CC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1,0,0.16284932,19419 -269366,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3N2)cc1,0,0.2346398,13963 -269368,CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.07374594,23725 -269379,COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1OC,0,0.22352895,14822 -269396,O=C(O)CC1CCC(=C(Cl)Cl)C1,0,0.21606041,15361 -269419,O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)NCc1ccco1,0,0.22901075,14388 -269427,COC(=O)CSc1nc2ccccc2c(=O)n1C,0,0.12254097,22074 -269447,CCOC(=O)c1cc2sccc2n1Cc1ccccc1,0,0.37316877,6595 -269456,O=C(O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.31090206,9210 -269466,COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.16093493,19564 -269480,Cc1ccc(CC2SC(=O)NC2=O)cc1Cl,0,0.28251445,10794 -269481,COc1ccc(OCc2ccc(C(=O)O)cc2)cc1,0,0.14569584,20646 -269499,CCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C,0,0.28667486,10528 -269523,O=c1c2cnn(-c3ccccc3Cl)c2ncn1Cc1cccnc1,0,0.4236495,4996 -269538,Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N2CCOCC2)c1,0,0.22914055,14377 -269545,CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1,0,0.22836146,14445 -269554,COc1ccc2c(c1)C(=O)OC2CC(=O)O,0,0.19151601,17241 -269564,COC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.18788229,17502 -269577,Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)c(-n2cnnn2)c1,0,0.15623596,19904 -269584,Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1,0,0.4374618,4605 -269590,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1OC,0,0.21260478,15638 -269612,Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.14558248,20653 -269621,Cc1ccc2cc(C)c(SCC#N)nc2c1,0,0.47032186,3772 -269630,CCC(=O)N1CCN(C(C)=O)C1c1ccccc1,0,0.10361644,22933 -269635,COCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.121091545,22161 -269637,Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,0,0.15766631,19809 -269653,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1Cl,0,0.2008249,16545 -269655,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C,0,0.07887266,23628 -269662,CCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1,0,0.20284371,16375 -269681,O=C(O)CCCC(=O)Nc1ccc(N2CCCC2)cc1,0,0.1381156,21155 -269697,COc1ccccc1NC(=O)CN1C(=O)C(C)Oc2ccccc21,0,0.13217504,21527 -269699,COc1ccc(CCNC(=O)c2c(O)c3c([nH]c2=O)CCCC3)cc1OC,0,0.28341907,10737 -269732,CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2,0,0.22321592,14851 -269759,O=C(N1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.17759071,18289 -269762,COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1,0,0.23028247,14292 -269763,Cc1nnc(SCC(=O)N(C(C)C)C(C)C)nc1C,0,0.1562124,19908 -269779,CCN(CC)CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.22373547,14803 -269782,COc1cccc2c(C)c(C(=O)O)[nH]c12,0,0.20910814,15898 -269787,CCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1,0,0.071065985,23768 -269795,CC(C)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0,0.17150965,18769 -269801,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1,0,0.14289641,20847 -269802,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F,0,0.12602729,21894 -269810,O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.44282147,4459 -269814,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,0,0.20618218,16116 -269816,O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCOCC1,0,0.29291362,10166 -269844,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1Cl,0,0.23171757,14198 -269848,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccco1,0,0.13539176,21331 -269862,CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1,0,0.07098068,23769 -269865,CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1,0,0.13045163,21638 -269875,CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.09790128,23148 -269876,CCOC(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1,0,0.23723009,13766 -269877,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.18745615,17536 -269882,CCOC(=O)CNC(=O)CSc1nc2cccnc2n1Cc1ccccc1,0,0.2473499,13047 -269892,CCCOc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1,0,0.12664992,21857 -269894,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC2,0,0.5940809,1707 -269922,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1,0,0.1067307,22805 -269935,Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)Cc1ccccc1,0,0.3609103,7058 -269936,CCc1cc(C(=O)c2ccccc2OC)c(N)s1,0,0.3718343,6646 -269949,COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1,0,0.44152498,4489 -269957,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl,0,0.1537393,20082 -269995,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,0,0.17348355,18611 -269997,CCNC(=O)N1C(=O)C2(OCCO2)c2ccccc21,0,0.16079937,19574 -270018,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,0,0.30588734,9461 -270069,CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,0,0.05065337,23943 -270119,CCOC(=O)c1sc2ncn(C(CC)C(=O)OCC)c(=O)c2c1C,0,0.21929176,15139 -270121,Cc1nccn1CC(=O)O,0,0.15168904,20239 -270124,Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2c1,0,0.21861827,15185 -270132,CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.3843808,6216 -270146,CCCCSc1nnc2nc(C)cc(C)n12,0,0.1514719,20253 -270161,CCNC(=O)c1sc(-c2ccccc2)nc1C,0,0.26850352,11638 -270171,COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21,0,0.6745661,961 -270175,COc1cccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)c1,0,0.2147217,15458 -270207,Cc1cccc2c1nc(-c1ccccc1)n1cnnc21,0,0.34056213,7892 -270208,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSc1ccccc1,0,0.11530606,22444 -270214,CSc1nnc(-c2ccc(F)cc2)o1,0,0.19477162,16982 -270259,N#CCSc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.2142955,15492 -270270,CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C,0,0.27986082,10967 -270272,CCCn1c(SC2C(=O)CC(C)(C)CC2=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.18203396,17950 -270285,Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCCCC3)C2)c1C,0,0.1530737,20135 -270299,CCOc1cc(S(=O)(=O)NCCc2ccccc2C)c(OCC)cc1-n1cnnn1,0,0.28133792,10870 -270305,COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1OC,0,0.2993257,9830 -270357,COc1ccc(CCNC(=O)C(C)OC(=O)c2ccco2)cc1OC,0,0.12513466,21944 -270360,Cc1ccc(NC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.39050958,6028 -270372,COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1,0,0.5948071,1699 -270401,COc1ccc(C2(NC(C)=O)CCN(C(=O)CCC(=O)O)CC2)cc1,0,0.12181721,22116 -270402,Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1,0,0.18730743,17546 -270414,O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1cccs1,0,0.1063318,22816 -270415,Cc1ccc(S(=O)(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1,0,0.118728176,22264 -270431,Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1,0,0.42567083,4941 -270444,Cc1ccc(C(=O)CSc2nnc(COc3cccc4cccnc34)o2)cc1,0,0.60744214,1576 -270477,CN1C(=O)CC(C(=O)O)SC1=Nc1cccc(C(F)(F)F)c1,0,0.17547603,18476 -270480,CCN(CC)c1ncccc1C(=O)NCc1cccs1,0,0.256993,12378 -270482,CC(C)C(c1nnnn1Cc1ccccc1)N1CCc2ccccc2C1,0,0.28052598,10918 -270487,CCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1,0,0.19902176,16697 -270495,Cc1cccc(NC(=O)CC2NC3CCCCC3NC2=O)c1,0,0.13365637,21434 -270509,O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O,0,0.16383646,19348 -270518,CC(C)=C(C#N)c1nc2ccccc2s1,0,0.46450958,3906 -270533,COC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1,0,0.30221263,9662 -270540,COc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1,0,0.15373707,20083 -270553,COC(=O)c1cc(-c2cccc(OC)c2)on1,0,0.35188493,7402 -270556,CC1=C(C(=O)OC(C)C)C(/C=C/c2ccccc2)NC(=O)N1,0,0.36256918,7006 -270567,CC(=O)NC1CCC(C(=O)O)(c2ccccc2)C1,0,0.29553518,10022 -270611,Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2,0,0.14146256,20935 -270629,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1,0,0.28741273,10481 -270630,CCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1,0,0.12148881,22141 -270697,O=C(NCc1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.2517896,12748 -270727,N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1,0,0.37370437,6572 -270743,CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1,0,0.22016056,15083 -270772,O=c1oc2ccccc2c(O)c1CN1CCCCC1,0,0.34101018,7871 -270775,Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1,0,0.42623168,4915 -270802,Cc1nn2cc(-c3ccc(N)cc3)nc2s1,0,0.47076032,3762 -270808,O=C(O)CCC(=O)N(Cc1cccnc1)Cc1cccc(F)c1,0,0.104610346,22892 -270826,Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O,0,0.14903691,20407 -270837,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C,0,0.116049446,22408 -270868,CCn1cc(C(=O)Nc2cccc(C(=O)OC)c2)c(=O)c2ccc(C)nc21,0,0.30229014,9658 -270871,Cc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C,0,0.15918334,19714 -270905,c1ccc(Cn2ncc3c(NCc4ccco4)ncnc32)cc1,0,0.22160333,14981 -270911,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.13013613,21662 -270933,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)N3CCCC3)cc2c1,0,0.2136214,15559 -270970,O=C(NCCO)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.122594886,22069 -270985,COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1,0,0.37098503,6668 -270987,CCOc1ccccc1NC(=O)N1CCC(n2nnc3cc(C)ccc32)CC1,0,0.23014408,14308 -270991,CN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1,0,0.29386732,10114 -271000,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cc1,0,0.29544246,10027 -271008,CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C,0,0.10760401,22771 -271018,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1,0,0.5654409,2070 -271033,Cc1c(Cl)cccc1-n1nnnc1-c1cccs1,0,0.3866589,6144 -271043,O=C(NCc1ccccc1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.23021148,14299 -271074,COc1ccc(NC(=O)CS(=O)CC(=O)NC2CCCc3ccccc32)cc1,0,0.21138625,15719 -271093,CCCCCCSC1=C(C#N)C(c2ccc(O)cc2)CC(=O)N1,0,0.36472234,6924 -271101,CCOC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2CC)nc1C,0,0.12317816,22042 -271106,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1,0,0.51655203,2843 -271128,CC(=O)Nc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.32338756,8598 -271135,Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1,0,0.19825439,16751 -271137,Cc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.25316563,12656 -271141,Cc1ccccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1C,0,0.18554473,17672 -271156,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.29917482,9833 -271165,CCCNc1ncccc1C(N)=O,0,0.30192736,9681 -271183,O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1,0,0.5537515,2262 -271188,COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.51214504,2927 -271194,CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1,0,0.08655236,23457 -271206,CCOc1ccc2c(O)csc2c1,0,0.32249337,8644 -271216,CCCC1(C(=O)OC)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.18610573,17631 -271241,CCN(CC)C(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)c(C)c1,0,0.1609026,19568 -271243,O=C(NCCNC(=O)c1ccco1)c1cccc(F)c1,0,0.14718339,20553 -271265,CC(C)Cn1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21,0,0.31375426,9083 -271271,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12,0,0.28249484,10795 -271275,Cc1ccc(C)c(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1,0,0.34609354,7637 -271279,O=C(NC1=NCCS1)c1cccs1,0,0.28015956,10950 -271288,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCOCC2)cc1,0,0.19577785,16911 -271289,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.17707555,18332 -271303,Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12,1,0.63221616,1325 -271317,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1Cl,0,0.17981179,18124 -271342,CCOC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2,0,0.123920046,21995 -271355,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccc(C)cc2)CC1,0,0.28227276,10810 -271369,CC(=O)NC1CC2CCCC(C1)N2,0,0.32529032,8518 -271381,COC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21,0,0.24676101,13086 -271404,CC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.15886705,19729 -271422,C=CCN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21,0,0.5493673,2321 -271427,CCc1nc(N)c(C#N)c(-c2ccc(O)c(OC)c2)c1C,0,0.7163872,672 -271430,CCCC1(C(=O)OC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21,0,0.16693808,19110 -271444,CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.2421204,13423 -271451,CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C,0,0.07919146,23617 -271459,CCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,0,0.17683007,18356 -271479,Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCO)n(C)c1=O,0,0.111601025,22595 -271480,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cc(Cl)ccc2o1,0,0.2398099,13574 -271507,COc1ccc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc1OC,0,0.6047402,1606 -271522,COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1,0,0.5120295,2931 -271561,CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.12522842,21941 -271565,Cc1onc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.19048278,17321 -271611,COc1cc(CO)cc(Br)c1OCC(=O)N1CCCCC1,0,0.1630757,19399 -271625,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2ncccn2)CC1,0,0.39232373,5958 -271626,CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1,0,0.07843243,23635 -271638,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)nc1,0,0.28167483,10851 -271663,CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1,0,0.21310456,15597 -271673,Cc1ccc(Nc2nc(C(=O)NCCCN3CCOCC3)cs2)cc1,0,0.2910098,10263 -271676,CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.16013402,19630 -271677,C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1,0,0.15177177,20233 -271704,Clc1ccc(-n2cnnn2)cc1,0,0.250603,12814 -271716,COc1ccc(-c2nc(N)n[nH]2)cc1OC,0,0.3963298,5823 -271730,COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(C)=O)cc2c1,0,0.21751507,15264 -271731,CCCCCCOc1cccc(N)c1,0,0.396896,5804 -271786,CCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12,0,0.12278482,22059 -271827,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)Nc1ccc2c(c1)CCC2,0,0.13944311,21065 -271833,CCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O,0,0.15070039,20311 -271837,CCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.2007639,16550 -271864,COc1ccc(C2NCCO2)cc1OC,0,0.21360965,15561 -271866,COc1ccc(NC(=O)c2ccco2)cc1N,0,0.26530698,11849 -271893,CCCCc1c(O)nc(SCC(=O)NCC2CCCO2)[nH]c1=O,0,0.12964197,21688 -271908,CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccoc1C,0,0.23793668,13721 -271910,CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(F)cc2F)cc1,0,0.23878281,13654 -271911,CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,0,0.06712096,23821 -271927,COc1ccccc1OC1=NS(=O)(=O)c2ccccc21,0,0.47568846,3648 -271932,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1,0,0.29163638,10233 -271937,Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1,0,0.1982081,16753 -271944,CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1,0,0.15429266,20043 -271952,CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1,0,0.44874713,4297 -271976,Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)n1,0,0.30262694,9636 -271990,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1,0,0.25485858,12536 -271995,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2ccc(C)cc2[nH]c1=O,0,0.66813886,1013 -271996,COc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.2480749,12998 -272001,CC(=O)NC1CC2CCC(C1)N2,0,0.32529032,8519 -272008,COCCN1CC(=O)N(c2cccc(C)c2C)C(c2ccc(Cl)cc2)C1=O,0,0.13728385,21206 -272054,CC1Cc2ccccc2N1C(=O)CSc1nnc(CNc2ccccc2)o1,0,0.18986726,17360 -272065,Cn1c(NCc2c[nH]c3ccccc23)nc2ccccc21,0,0.48425987,3484 -272108,COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.22752608,14514 -272125,Cc1nc(NCC2CCCO2)c2nnn(Cc3ccccc3)c2n1,0,0.22271787,14888 -272129,O=C1CC(=O)N(c2cccc(Cl)c2)C(=O)N1,0,0.21300349,15606 -272131,COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1,0,0.33687782,8029 -272178,Nc1nnc(-c2cc3ccccc3oc2=O)s1,0,0.5406899,2470 -272193,Fc1cccc(NCc2cn3ccccc3n2)c1,0,0.19947004,16663 -272195,O=c1[nH]cnc2cc(Cl)ccc12,0,0.33794498,7984 -272196,CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)c(OC)c3)o2)cc1,0,0.09087268,23350 -272198,Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1,0,0.16573274,19206 -272214,COCCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1,0,0.18902855,17421 -272256,C=CCN=C1SCC(=O)N1S(=O)(=O)c1ccccc1,0,0.26410446,11921 -272271,Cc1ccc2[nH]c(=O)c(-c3nc4c(C)cccn4c3NCc3ccco3)cc2c1,0,0.6569156,1099 -272273,Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1,0,0.10407703,22914 -272277,COC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.10431785,22907 -272288,O=C(NCCCCNC(=O)c1ccco1)c1ccco1,0,0.19679144,16834 -272293,COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1,0,0.17277528,18659 -272310,Cc1nnc(NC(=O)CSc2ccccn2)s1,0,0.18783222,17508 -272344,O=C(O)CC1CCCC(c2ccccc2)C1=O,0,0.17124283,18784 -272352,Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1C,0,0.16540311,19231 -272363,Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.2813678,10869 -272369,CC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.13327476,21457 -272372,CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccoc1C,0,0.14823277,20469 -272401,CC(NC(=O)c1ccc2c(c1)OCCO2)C(=O)O,0,0.21036012,15800 -272405,N#Cc1nc(COc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2,0,0.41292197,5310 -272417,CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1,0,0.14713539,20560 -272419,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,0,0.62634236,1387 -272443,COc1ccc(OC)c(N=c2oc3cc(O)ccc3cc2C(N)=O)c1,1,0.7995309,289 -272452,Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1,0,0.19096218,17291 -272457,NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1,0,0.08018354,23598 -272463,Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1,0,0.2578858,12313 -272468,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1,0,0.23579009,13870 -272478,CN(C)CCCNCCCNC(=O)c1ccccn1,0,0.27042025,11514 -272479,Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c1,0,0.21564513,15395 -272505,COc1ccc(OC)c(Nc2cc(C)nc3ccccc23)c1,0,0.7591215,432 -272509,COc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,0,0.16751839,19065 -272517,COc1cc2cc(C)c(SCC(=O)N3CCOCC3)nc2cc1OC,0,0.23773804,13734 -272530,O=C(CN1C(=O)COc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.1747764,18517 -272531,Cc1cccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)c1,0,0.27150983,11450 -272540,COCCn1c(SCC#N)nnc1-c1ccccc1O,0,0.17108233,18795 -272545,CCC(=O)Nc1cc(NC(=O)CSc2nnc(C(C)C)n2CC)ccc1C,0,0.30351728,9575 -272559,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2ccccc2s1,0,0.3396206,7925 -272570,OCCNc1ccc(Cl)cc1,0,0.29793453,9889 -272579,CCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1,0,0.1652316,19245 -272587,CSc1ccc2[nH]c(=O)cc(C)c2c1,0,0.47995296,3573 -272594,O=S1(=O)CC(O)C(NCCCO)C1,0,0.2051335,16185 -272606,Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1,0,0.2895352,10350 -272609,COc1cccc(-c2nnn(CC(=O)O)n2)c1,0,0.11231288,22568 -272610,O=C1Nc2ccccc2C12OCCCO2,0,0.22237366,14916 -272611,CSCCC(NC(=O)c1ccc(C)o1)C(=O)O,0,0.12754999,21810 -272622,Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.49167508,3313 -272623,COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCOCC2)cc1,0,0.49293336,3292 -272631,Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c12,0,0.22376424,14801 -272667,CC1CN(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC(C)O1,0,0.37977374,6374 -272673,CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2ccccc21,0,0.3000521,9785 -272695,Cc1nnc(NC(=O)C2CCCN(c3ncccn3)C2)s1,0,0.19841689,16740 -272720,Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.315456,8992 -272741,COCCCn1c(SCC(N)=O)nnc1-c1ccccc1,0,0.08726507,23437 -272768,CCCn1c2c(c(O)c(C(=O)Nc3ccc(OCC)cc3)c1=O)CCCC2,0,0.34996173,7495 -272791,COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1OC,0,0.1959472,16894 -272797,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CCN(Cc2ccccc2)CC1,0,0.13925965,21079 -272816,Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12,0,0.19787781,16774 -272818,COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1,0,0.47313395,3714 -272847,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)n1,0,0.1667496,19131 -272875,C[C@@H](NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)c1ccccc1,0,0.19616485,16881 -272882,CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.20149054,16489 -272885,CCN(CC)C(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.28243577,10801 -272901,C[C@@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,0,0.25812936,12292 -272915,CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccccc1,0,0.23527516,13911 -272933,C[C@@H](NC(=O)c1ncn(Cc2ccccc2)c1C(=O)N[C@H](C)c1ccccc1)c1ccccc1,0,0.31327263,9102 -272936,CC(C)(C)OC(=O)NCCCCCNC(=O)c1ncn(Cc2ccccc2)c1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.16763987,19058 -272961,c1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1,0,0.572794,1962 -272963,Clc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1,0,0.6303505,1345 -272974,Clc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1,0,0.6882598,849 -272976,c1cncc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1,0,0.4906118,3338 -272978,c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1,0,0.68872213,845 -272991,COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1,0,0.6649819,1036 -273004,COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCCC1,1,0.84621304,156 -273026,CC(C)(C)n1ncc2c(=O)n(Cc3c(Cl)cccc3Br)cnc21,0,0.4357608,4650 -273027,CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC)ccc1CC2,0,0.4961123,3235 -273046,O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.20580891,16143 -273053,CC(=O)Nc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1,0,0.66256964,1056 -273064,Cn1nnnc1Sc1ncnc2scc(-c3cccc(F)c3)c12,0,0.782366,346 -273104,N#CN1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,0,0.15192127,20218 -273122,CCOC(=O)c1cccc(N2CC3CNC(=O)C2(C(=O)OC)N3C)c1,0,0.16301383,19405 -273153,CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12,0,0.44462055,4419 -273165,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1F)C[C@@H](O)[C@H]2O,0,0.36796167,6793 -273171,O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(F)cc1)C[C@@H](O)[C@H]2O,0,0.3415332,7847 -273190,CCCCNS(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.110138126,22649 -273198,CN(C)S(=O)(=O)NC(=O)C1=C(N2CCCC2)COC1=O,0,0.13227186,21523 -273225,COc1ccc(-c2cc3ncccc3cn2)cc1,0,0.5625563,2112 -273226,COc1cc(OC)cc(-c2cc3ncccc3cn2)c1,0,0.6404565,1239 -273229,COc1cc2cnc(-c3ccccc3)c(-c3ccc(C#N)cc3)c2cc1OC,0,0.81947654,228 -273231,CCOC(=O)c1cccc(-c2c(-c3ccccc3)ncc3cc(OC)c(OC)cc23)c1,0,0.77073514,392 -273232,COc1cc2cnc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2cc1OC,0,0.8177721,235 -273245,COc1cc(C#Cc2ccc3cc(C(C)(C)O)oc(=O)c3c2)cc(OC)c1,0,0.7305081,584 -273248,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccco1,0,0.24564955,13176 -273264,O=C1c2ccccc2NC(c2ccc(-c3ccccc3F)o2)N1O,0,0.6096158,1558 -273269,COc1ccccc1C(=O)OCC#CCSc1nnc(-c2cccc3ccccc23)o1,0,0.4737392,3696 -273274,O=C(O)c1cccc(-c2noc(-c3cccc(Cl)c3)n2)c1,0,0.20166564,16478 -273278,CCOP(=O)(OCC)c1ccc2ccc3ccccc3c(=O)c2c1,0,0.62355006,1408 -273284,CCC(=O)NC(c1cccs1)c1cc(Cl)c2ccccc2c1O,0,0.39889812,5738 -273293,CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1,1,0.7450593,512 -273301,Cn1c2ccccc2c(=O)c2cc(C#Cc3cccc(N)c3)ccc21,0,0.7562943,453 -273305,CCc1c(C2(O)CCCCC2)[nH]c2cnccc12,0,0.4027897,5612 -273310,COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1,0,0.3485764,7543 -273313,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)c1,0,0.35332525,7355 -273314,COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCCO5)ccc3n2C)c1,0,0.26577047,11812 -273326,COc1ccc(-c2c(-c3ccccc3OC)oc3ccccc23)cc1F,0,0.705041,736 -273342,COc1cccc2c1oc1c(SCc3nc4ccccc4[nH]3)nc(C)nc12,0,0.4892285,3372 -273390,COC(=O)c1c(-c2ccc(SC)cc2)sc2ccccc12,0,0.63977087,1251 -273391,COC(=O)c1c(-c2ccccc2OC)sc2ccc(OC)cc12,0,0.77034855,394 -273392,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(O)cc3)c2c1,0,0.85296893,141 -273394,COc1ccc2sc(-c3ccccc3OC)c(C#CCCO)c2c1,0,0.7533172,467 -273439,COc1cc2cc(CCCOC(=O)CCCC(=O)O)oc(=O)c2cc1OC,0,0.20301387,16361 -273456,CN(C)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12,0,0.42280442,5026 -273464,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2ccc(Br)cc2)c1,0,0.73948014,537 -273465,COc1cccc(-c2ncc3ccccc3c2COC(=O)c2cccc(Br)c2)c1,0,0.68113923,905 -273493,O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1,0,0.7668983,407 -273500,CC(C)(OC(=O)c1ccc(F)cc1)c1cc2ccccc2c(=O)o1,0,0.39126104,5994 -273512,COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)cc1,0,0.56357276,2101 -273542,COc1cc2cc(C[C@H](C)O)oc(=O)c2cc1OC,0,0.46913776,3801 -273578,COc1ccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4ccc(OC)c(F)c4)cc23)cc1,0,0.5177984,2821 -273596,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)NCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1,0,0.38409957,6227 -273661,C[C@H]1NC(=O)[C@@]2(C)[C@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.38003692,6357 -273665,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C,0,0.21066153,15773 -273671,CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.14273171,20863 -273679,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.15009613,20340 -273686,CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.19957542,16650 -273688,CCOc1cc(OCC)c(C(C)=O)cc1OCC,0,0.23340611,14075 -273708,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.18321206,17860 -273753,COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1,0,0.22121319,15008 -273755,C[C@@]12C(=O)N(Cc3ccc(F)cc3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.32192606,8680 -273765,CCCCC(NC(=O)c1ccc(C#N)cc1)C(=O)NCCC,0,0.109842815,22662 -273767,CCCNC(=O)C(Cc1ccc(I)cc1)NC(=O)C1CC1,0,0.15071994,20309 -273791,CCCNC(=O)C(Cc1ccccc1F)NC(=O)c1ccccn1,0,0.17891009,18189 -273799,CCCNC(=O)C(Cc1ccccc1C)NC(=O)c1ccc(C(F)(F)F)cc1,0,0.1844693,17763 -273840,O=C(O)c1c(Cl)cccc1Cl,0,0.16424675,19322 -273869,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.21381927,15540 -273878,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.18454209,17756 -273881,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(C)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.23319712,14087 -273896,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.23871765,13657 -273899,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(F)cc1,0,0.21801181,15231 -273901,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Br)cc1,0,0.28050947,10919 -273924,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1,0,0.3164056,8949 -273929,CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1,0,0.55874556,2180 -273931,CCC(CO)Oc1cc(NC(=O)c2ccc(Cl)cc2)c2ncn(C(C)C)c2c1,0,0.5001093,3148 -273943,CCC(CO)Oc1cc(NC(=O)c2cccc(C)c2)c2ncn(C(C)C)c2c1,0,0.44452405,4422 -273946,CCC(CO)Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ncn(C(C)C)c2c1,0,0.36559978,6888 -273950,CCC(CO)Oc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c2ncn(C(C)C)c2c1,0,0.5165264,2844 -273955,CCC(CO)Oc1cc(NCc2cccc(C)c2)c2ncn(C(C)C)c2c1,0,0.49199596,3309 -273958,CCC(CO)Oc1cc(NCc2ccc(Cl)cc2Cl)c2ncn(C(C)C)c2c1,0,0.56239676,2119 -273965,N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1,0,0.34809154,7562 -273979,CCC(CO)Oc1cc(NCc2cccc(O)c2)c2ncn(C(C)C)c2c1,0,0.37887275,6396 -273991,Fc1cccc(CCN2CCNC[C@@H]2c2ccccc2)c1,0,0.20655467,16083 -274003,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H]1[C@H](C)CC,0,0.10245089,22969 -274027,CSc1nc(-c2ccccc2)nc(C(C)C)n1,0,0.2339193,14024 -274071,O=C1C=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.6331021,1312 -274091,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Oc4ccccc4)cc3)C2)cc1OC,0,0.6751403,954 -274095,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(=O)O)cc3)C2)cc1OC,0,0.33195844,8238 -274097,COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)nc3)C2)cc1OC,0,0.58327985,1839 -274100,COc1ccc([C@H]2CC(=O)C=C(c3ccc4[nH]ccc4c3)C2)cc1OC,0,0.7335381,566 -274103,COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1OC,0,0.6870656,858 -274132,O=C1C=C(c2ccc(O)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.6189394,1455 -274145,O=C1C=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccc(Cl)cc2)C1,0,0.6166637,1480 -274147,O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.7206673,644 -274156,O=C(NCCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.50619024,3043 -274163,O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O,0,0.6955247,795 -274170,COc1ccccc1C1=CC(=O)CC(C)(C)C1=O,0,0.41406485,5281 -274198,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.18462625,17744 -274208,COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.22798976,14484 -274231,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.269269,11586 -274233,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.28491554,10638 -274244,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl,0,0.26131833,12093 -274247,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1,0,0.11358742,22515 -274256,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCc2cc(OC)c(OC)cc2C1,0,0.41762504,5182 -274271,C[C@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N2C1=O,0,0.38003692,6358 -274293,OCC(Br)CBr,0,0.34389445,7739 -274303,C=CCOC(=O)c1ccccc1C(=O)OCC=C,0,0.23822404,13702 -274320,Cc1ccccc1C#N,0,0.3029741,9611 -274328,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,0,0.3247389,8536 -274335,CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,0,0.30499175,9510 -274352,COc1c2ccoc2cc2oc(=O)ccc12,0,0.61903346,1454 -274355,CC(=O)OC(C)=O,0,0.28615734,10556 -274364,CC(=O)/C=C/c1ccccc1,0,0.64436686,1205 -274368,COc1ccccc1[N+](=O)[O-],0,0.33567756,8071 -274395,CC1(C)CC(=O)C=C(c2cccc(CO)c2)C1,0,0.22841765,14443 -274425,O=C1C=C(c2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.53027743,2627 -274430,Cc1cc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)ccc1F,0,0.5831102,1843 -274459,CCOc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1,1,0.79531205,299 -274480,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.46446005,3909 -274482,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(C(F)(F)F)c1,0,0.4797713,3578 -274484,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.40720797,5491 -274486,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Br)cc1,0,0.45386004,4156 -274490,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1,0,0.32058007,8747 -274496,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.2917192,10228 -274520,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)cc1,0,0.30749938,9378 -274528,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1,0,0.5449926,2393 -274535,COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1,0,0.20236754,16422 -274540,O=C(NCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O,0,0.485197,3462 -274561,O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O,0,0.2749705,11249 -274570,O=C(NCc1ccccc1Br)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.26202688,12059 -274573,CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cccc(F)c4)c2C3=O)CC1,0,0.33589065,8064 -274574,O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O,0,0.3035308,9574 -274659,CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,0,0.3011574,9721 -274681,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2o1,0,0.4208194,5100 -274686,C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.5017328,3117 -274746,CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccco1,0,0.19832057,16748 -274759,CC(=O)c1oc2ccccc2c1N,0,0.2814834,10863 -274762,NC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.07368613,23727 -274771,CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1,0,0.33946347,7934 -274773,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.1893142,17400 -274797,COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.27003518,11548 -274799,CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.15086731,20296 -274806,CCOC(=O)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.15671802,19874 -274812,O=S(=O)(c1cccs1)N1CCc2ccccc21,0,0.31660616,8937 -274847,COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.17547144,18477 -274878,O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)c(O)c1,0,0.47009847,3779 -274906,O=C(O)c1ccccc1C(=O)NCc1cccnc1,0,0.07161104,23756 -274937,CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C,0,0.5501419,2307 -274944,Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1C,0,0.14221977,20886 -274992,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cc(C)ccc2C)c1,0,0.24606732,13143 -274995,Cc1cccc(C)c1NC(=O)CSc1nnnn1C,0,0.21958695,15117 -275009,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,0,0.10076638,23051 -275017,N=c1nc(SCCC(=O)O)ss1,0,0.17704043,18338 -275052,COCc1[nH]nc2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2,0,0.31982145,8784 -275058,CC(C)c1cc(C(=O)O)on1,0,0.13172331,21556 -275064,CCOC(=O)c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Cl,0,0.41931224,5141 -275085,Cc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)no1,1,0.23691598,13795 -275132,c1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1,0,0.2602519,12156 -275142,COc1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1,1,0.6778176,930 -275148,COc1cc(-c2noc(C)c2C(=O)NCCc2ccccc2)cc(OC)c1OC,0,0.58314085,1841 -275165,CN(C)c1ccc(-c2cc3ccccc3c(=O)o2)cc1,1,0.73719186,554 -275184,Fc1ccc2cc(-c3ccsc3)ncc2c1,0,0.44194213,4480 -275201,COC(=O)c1ccc2[nH]c(C3(O)CCCCC3)c(C)c2c1,0,0.4779848,3616 -275214,CC(C)(O)c1cc2ccccc2c(=O)o1,0,0.27701864,11113 -275216,COC(=O)c1cc(Cl)cc2c(CN(C)C)c(C(C)(C)O)[nH]c12,0,0.45247492,4189 -275227,Fc1ccc2cnc(-c3ccccc3)cc2c1,0,0.546387,2368 -275230,COC(=O)c1ccc2c(C)c(C3(O)CCCCC3)[nH]c2c1,0,0.4246175,4968 -275231,Fc1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1,0,0.3059086,9459 -275256,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCCC1,0,0.19283208,17133 -275267,CN1CCCN(C(=O)CNC(=O)c2ccccc2Br)CC1,0,0.12644753,21867 -275268,CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(Cl)cc1)C2=O,0,0.21172819,15696 -275272,CC(=O)C(CC(=O)N1CCCC1)C(=O)Nc1ccc(Cl)cc1,0,0.1082512,22738 -275280,CC(C)CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.13460667,21386 -275281,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1OC,0,0.28611708,10561 -275286,CCC(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CC(C)OC(C)C1,0,0.11603962,22409 -275305,CCN1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)CC1,1,0.30102557,9728 -275308,O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18982708,17361 -275325,O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(F)cc1Cl,0,0.11036445,22636 -275333,COc1ccc2oc(C(=O)OCC(=O)N3CCCCC3C)c(C)c2c1,0,0.23542777,13895 -275342,COC(=O)C1CCN(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)CC1,0,0.11803785,22303 -275350,COc1ccc(NC(=O)CSc2nncs2)cc1S(=O)(=O)N1CCCCC1,0,0.16140762,19535 -275354,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1ccccc1,0,0.23854172,13671 -275359,CC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.12150348,22139 -275377,O=C(O)c1ccc(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1,0,0.26438066,11904 -275383,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1,0,0.15268454,20160 -275385,O=C(COC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.10759861,22772 -275391,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(Br)ccc1O,0,0.2433413,13343 -275432,Cc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1C,0,0.5646524,2084 -275440,CN(CC(=O)NCCc1ccccc1)CC(=O)Nc1cccc(F)c1,0,0.116774976,22363 -275452,Cc1cccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)c1C,0,0.16112643,19553 -275459,CCN(CCS(=O)(=O)c1ccc(Br)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.38984963,6053 -275463,CCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)C1CCS(=O)(=O)C1,0,0.14240633,20877 -275468,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NC1CCS(=O)(=O)C1,0,0.14926043,20386 -275481,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.112494886,22556 -275491,CN(C(=O)CSc1nnc(Nc2ccccc2F)s1)C1CCS(=O)(=O)C1,0,0.09932301,23107 -275504,CCCN(C(=O)Cc1coc2cc(OC)ccc12)C1CCS(=O)(=O)C1,0,0.13307588,21473 -275521,O=C(CNC(=O)c1ccc2ccccc2c1)NC1CCCCC1,0,0.2314699,14217 -275528,Cc1cnc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cn1,0,0.17802517,18263 -275545,CC(C)Oc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.19578697,16909 -275557,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1,0,0.12593685,21899 -275568,O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1)Nc1ccccc1Br,0,0.17601743,18431 -275574,Cc1ccc(CNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.19789277,16772 -275594,CC1CCc2c(sc3ncnc(SCC(=O)N(C)C4CCS(=O)(=O)C4)c23)C1,0,0.16800651,19030 -275602,COc1ccc(CN(C)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(OC)c1OC,0,0.2574208,12352 -275605,CS(=O)(=O)N1CCC(NC(=O)Cc2ccccc2)CC1,0,0.19099063,17289 -275617,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1,0,0.1810718,18032 -275624,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c1C,0,0.17019741,18855 -275631,C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.09261414,23303 -275641,O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCC1,0,0.22346579,14829 -275659,COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,0,0.32874164,8351 -275677,O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)Nc1ccc(F)cc1F,0,0.18653813,17594 -275683,Cc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2,0,0.26587176,11806 -275700,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2Cl)C1=O,0,0.14772938,20505 -275711,COc1ccccc1C(=O)NCC(=O)NNC(=O)c1cccs1,0,0.16207051,19491 -275725,COc1ccc(C)cc1NC(=O)COC(=O)C1COc2ccccc2O1,0,0.2076595,15996 -275748,Cc1cccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1,0,0.17383434,18588 -275754,CSc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O,0,0.109402716,22687 -275783,CCC(=O)c1ccc(OCC(=O)NCc2ccccc2CN2CCCC2)cc1,0,0.16323711,19385 -275795,c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1,0,0.16215765,19482 -275835,COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.15814538,19781 -275865,CCN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.07458022,23712 -275886,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1Cl,0,0.17681085,18360 -275898,O=C(COC(=O)c1cc(Cl)ccc1O)Nc1ccccc1C(=O)NC1CC1,0,0.27149755,11451 -275900,O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCOc1ccc(Cl)cc1,0,0.16426866,19320 -275907,CC(NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.23300093,14100 -275916,CC(NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1)c1ccc(F)cc1,0,0.15277658,20155 -275917,CC(NC(=O)c1ccccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.24420367,13285 -275920,Cc1c(Cl)cnc(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1Cl,0,0.179612,18139 -275932,O=C(COC(=O)CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(F)ccc1F,0,0.18499649,17710 -275938,CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O,0,0.11767321,22319 -275944,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCCOc1ccccc1F,0,0.21580325,15383 -275952,Cc1cc(CNC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc(C)c1O,0,0.2663476,11774 -275965,N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.29740274,9927 -275987,COc1ccc(C(=O)COC(=O)C2COc3ccccc3O2)cc1F,0,0.2062987,16107 -275995,CC(O/N=C(\N)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1,0,0.284913,10639 -276006,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.19027974,17332 -276013,CCCN(C(=O)CCc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17068072,18824 -276027,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccccc1OC(F)F,0,0.18018891,18095 -276030,COc1ccccc1NC(=O)C/C(N)=N/OCC(=O)Nc1cccc(Cl)c1,0,0.24004811,13554 -276049,O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1cc(C(=O)O)ccc1Cl,0,0.17058013,18832 -276051,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.22649676,14605 -276067,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.19490379,16968 -276069,CNc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-],0,0.12841149,21767 -276078,O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2,0,0.1698007,18889 -276080,O=C1CN(C(=O)COC(=O)CCc2ccccc2O)c2ccccc2N1,0,0.28292176,10770 -276103,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1,0,0.23070163,14268 -276106,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2N)no1,0,0.18742076,17539 -276108,COc1cc(OC)cc(C(=O)NNC(=O)CCC2CCCC2)c1,0,0.22885284,14406 -276110,COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.342344,7808 -276111,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Cl,0,0.29264858,10180 -276112,O=C(CSc1nccn1-c1cccc(F)c1)NC1CCCC1,0,0.20256738,16405 -276114,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1,0,0.2817837,10844 -276134,COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccs2)cc1,0,0.23921221,13617 -276172,O=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.101688735,23012 -276175,Cc1ccc(NC(=O)Cc2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1,0,0.37048817,6694 -276177,Cc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)c(Cl)cc12,0,0.1876654,17523 -276215,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1,0,0.27591568,11185 -276216,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.13512681,21347 -276217,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1,0,0.19006662,17351 -276220,O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.077627316,23651 -276246,COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.34705237,7598 -276255,CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.15387507,20072 -276260,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CCCC1,0,0.22409564,14776 -276263,CC(C)CCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1,0,0.21949589,15120 -276266,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1,0,0.19248015,17159 -276273,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1cccc(Cl)c1,0,0.20015801,16595 -276281,O=C1Cc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc2N1,0,0.3175469,8887 -276283,CN(Cc1ccc(OC(F)F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20338401,16325 -276304,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCC(C)CC1,0,0.16524953,19243 -276321,Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C,0,0.13474576,21373 -276324,COc1ccc(-n2nnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.18084317,18048 -276329,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1Br,0,0.25913587,12229 -276333,Cc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1,0,0.05482358,23919 -276341,Cc1cnc(C(=O)OCC(=O)Nc2cccc(C)c2C)cn1,0,0.18957825,17375 -276349,CCN(C(=O)COC(=O)c1cccnc1)c1cccc2ccccc12,0,0.18157355,17994 -276365,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3CCCCC3)cc2)cc1,0,0.21976535,15106 -276369,O=C(CSc1nc2cc(Cl)ccc2o1)NC1CC1,0,0.26773083,11690 -276371,CN(C(=O)COc1ncnc2ccccc12)C1CCCCC1,0,0.24157493,13463 -276418,O=C(COc1cccc(C(F)(F)F)c1)NCC(c1ccco1)N1CCCC1,0,0.15446442,20031 -276422,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.23284099,14115 -276428,Cc1cc(NC(=O)CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[nH]2)no1,0,0.20375995,16299 -276439,Cn1c(SCC(=O)Nc2sccc2C#N)nnc1C1CC1,0,0.17623009,18411 -276452,COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C,0,0.32164797,8692 -276453,CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2ccncc2)n1C,0,0.11243369,22562 -276458,N#Cc1ccc(CN2CCN(C(=O)C3CC(=O)N(c4ccccc4F)C3)CC2)cc1,0,0.28838146,10424 -276459,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccccc1C(F)(F)F,0,0.28912345,10378 -276463,COc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)c1,0,0.16742717,19075 -276472,N#CC1(NC(=O)CSc2nnc3n2CCCCC3)CCCCC1,0,0.15257868,20172 -276486,CC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)cc1,0,0.21229161,15658 -276497,O=C(NCC(c1ccco1)N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.16850756,18986 -276506,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1COc2ccccc2O1,0,0.15885615,19730 -276510,COc1cc(CC(=O)NNC(=O)c2cccs2)cc(OC)c1OC,0,0.33625683,8047 -276511,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccncc1,0,0.3378115,7992 -276515,CC1CCCCC12NC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C2=O,0,0.10343098,22942 -276529,CCSc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.19238716,17168 -276545,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1OC(F)F,0,0.12238584,22084 -276546,COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.18473502,17735 -276560,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)c(F)c1,0,0.1937767,17051 -276564,COc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1OC,0,0.11458905,22472 -276576,CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C,0,0.16431059,19317 -276611,CN(CCCC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(F)cc1,0,0.15528585,19979 -276614,CCOC(=O)c1ccc(NC(=O)CNNC(=O)COc2ccccc2C)cc1,0,0.15505849,19992 -276629,Cc1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)c(Br)c1,0,0.11913122,22241 -276638,O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)s1,0,0.21686399,15304 -276648,CCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(OC)c2)CC1,0,0.16683395,19118 -276662,CCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccccc1F,0,0.17640519,18396 -276673,CC1CCCN(S(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2Cl)C1,0,0.15535657,19975 -276694,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NCc1cccs1,0,0.1712039,18788 -276709,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1,0,0.15140392,20259 -276713,COC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)CCC3)cc(C(=O)OC)c1,0,0.20895435,15906 -276714,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCO2)ccc1C,0,0.32393435,8576 -276722,CN(Cc1ccco1)C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1,0,0.10182167,23001 -276734,COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(OC)c1C,0,0.268934,11614 -276736,O=C(CSc1ccccc1F)NCC(c1cccs1)N1CCOCC1,0,0.16002208,19643 -276747,O=C1CN(C(=O)COC(=O)c2c(F)cccc2Cl)c2ccccc2N1,0,0.2696313,11572 -276750,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl,0,0.13531573,21335 -276756,C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.10673148,22804 -276789,CN(C(=O)COn1nnc2ccc(Cl)cc21)C1CCS(=O)(=O)C1,0,0.13656987,21248 -276816,O=C(COC(=O)c1ccccc1O)NC12CC3CC(CC(C3)C1)C2,0,0.22136988,14996 -276824,O=C(COC(=O)c1ccccc1O)NCc1ccc2c(c1)OCO2,0,0.22409715,14775 -276833,CCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C,0,0.070778824,23771 -276840,CSCCC(NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1,0,0.20407732,16268 -276853,COC(=O)C1CCN(C(=O)CN2C(=O)NC(CC(C)C)C2=O)CC1,0,0.082128875,23556 -276861,O=C(CSc1nnc(-c2ccccc2)o1)NC(=O)Cc1ccccc1,0,0.112300806,22569 -276868,Cc1ccc2c(COC(=O)C3CSC4(C)CCC(=O)N34)cc(=O)oc2c1C,0,0.08803273,23419 -276879,O=C(COC(=O)c1cc[n+]([O-])cc1)NC(=O)c1ccc(OC(F)F)cc1,0,0.17882773,18195 -276882,COc1ccc(C(=O)COC(=O)C(O)c2ccccc2)c(OC)c1,0,0.17519073,18493 -276886,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC1CCCc2ccccc21,0,0.21143205,15717 -276892,Cc1ccc(C)c(SCC(=O)N(C)C2CCS(=O)(=O)C2)c1,0,0.12726904,21825 -276938,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1cccc([N+](=O)[O-])c1,0,0.17082345,18812 -276951,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.09122605,23337 -276954,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.27164325,11444 -276972,CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.25473005,12547 -276979,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O,0,0.21941313,15128 -276981,CC(CCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1Cl,0,0.18609639,17632 -276990,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O,0,0.26042414,12147 -276993,COc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1OC,0,0.24354292,13332 -277009,O=C(COC(=O)c1ccccc1O)NC1CCCc2ccccc21,0,0.29697552,9954 -277017,O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NC1CC1,0,0.32233948,8650 -277020,O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.17249537,18681 -277021,CC(NC(=O)COC(=O)/C=C/c1cccc(F)c1)c1ccccc1,0,0.22203854,14944 -277024,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1,0,0.17005366,18868 -277030,COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(Cl)ccc2O)cc1,0,0.3492152,7527 -277036,O=C(COC(=O)c1ccccc1O)NCc1ccccc1Cl,0,0.2146494,15464 -277048,O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.19524091,16943 -277052,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.117765844,22317 -277058,Cc1ccc(OCC(=O)N2CCCCC2C)c([N+](=O)[O-])n1,0,0.14326476,20825 -277063,Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccccc2Cl)cc1C,0,0.25976408,12187 -277066,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC(C)c1ccccc1,0,0.1951088,16953 -277067,CC1CCCC(NC(=O)CSc2cccc[n+]2[O-])C1C,0,0.2398861,13570 -277106,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.20097779,16533 -277130,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.19121847,17261 -277140,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.16325381,19383 -277148,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.14958668,20365 -277150,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1,0,0.13140227,21574 -277154,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OCCNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.1348688,21361 -277184,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.30982447,9257 -277188,C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.14791757,20490 -277197,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.042851258,23958 -277204,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.14512616,20688 -277215,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.13395646,21419 -277220,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.06714302,23819 -277222,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.06714302,23820 -277225,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.026694195,23979 -277228,C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.115248434,22446 -277236,CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.1696128,18904 -277237,O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.071782336,23755 -277238,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.13242702,21514 -277257,CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.12405825,21990 -277265,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.12719585,21828 -277277,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.14946112,20371 -277280,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.09168951,23325 -277287,Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1,0,0.16777682,19048 -277303,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.085841574,23474 -277309,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.08976885,23373 -277336,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.23108667,14244 -277385,O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)NCCO,0,0.09267581,23300 -277394,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.11726736,22341 -277395,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)N2CCC[C@@H]2COC1=O,0,0.0807752,23587 -277397,O=C1N[C@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.20002781,16609 -277403,O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.09168951,23326 -277414,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)(C)C,0,0.12563708,21917 -277431,O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.13461548,21385 -277464,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.6208276,1435 -277480,C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)OC[C@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.14791757,20491 -277488,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](C)COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0,0.026694195,23980 -277495,O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.39084974,6014 -277500,O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.08976885,23374 -277504,CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.14946112,20372 -277523,C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.08867316,23404 -277528,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O,0,0.10227182,22983 -277533,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.09055196,23360 -277559,O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21,0,0.15306087,20139 -277578,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O,0,0.120117635,22212 -277639,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C,0,0.10826342,22736 -277642,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.28636116,10543 -277676,C[C@@]12CCC[C@H](O1)[C@@H]([C@H](O)c1ccccc1)O2,0,0.121536605,22136 -277698,CON(C)C(=O)C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C,0,0.21787384,15237 -277699,CON(C)C(=O)C[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C,0,0.21787384,15238 -277703,CON(C)C(=O)c1ccccc1N(C)C(=O)OC(C)(C)C,0,0.227042,14566 -277716,COc1ccc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)N(C)OC)c1,0,0.13772868,21178 -277726,O=c1cc(-c2ccsc2)oc2ccccc12,0,0.39454672,5891 -277758,COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O,0,0.54664886,2361 -277772,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.038266595,23969 -277792,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1,0,0.0464799,23951 -277822,COc1ccc(-c2sc3ccccc3c2C#Cc2cncn2C)cc1,0,0.8223821,224 -277824,COc1ccc(-c2sc3cc4c(cc3c2C#Cc2cncn2C)OCO4)cc1,0,0.60673606,1586 -277864,COC(=O)c1c(-c2ccccc2OC)sc2cc3c(cc12)OCO3,0,0.66764265,1017 -277903,CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.09044344,23362 -277916,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.33975554,7920 -277921,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.06481149,23849 -277935,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.34580985,7643 -277937,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O,0,0.17658672,18380 -277981,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O,0,0.35616836,7237 -277997,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.12389961,21996 -278011,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1,0,0.26323536,11984 -278015,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.10921439,22695 -278033,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)CC1CC1,0,0.2164847,15330 -278053,COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1,0,0.18392141,17811 -278054,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3cccs3)cccc2C1=O,0,0.29882395,9850 -278059,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O,0,0.086616054,23455 -278070,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.07121881,23765 -278071,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.16654734,19144 -278074,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)C,0,0.37619364,6497 -278077,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.35755762,7180 -278086,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.0969128,23181 -278096,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.104357354,22904 -278099,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O,0,0.22742797,14524 -278137,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,0,0.10355749,22936 -278139,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.3854005,6178 -278145,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.052157387,23934 -278149,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.27102816,11485 -278161,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O,0,0.24139151,13476 -278166,CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.10146076,23022 -278168,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1,0,0.094748616,23248 -278172,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.2503212,12834 -278174,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.312176,9152 -278181,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.13441345,21400 -278207,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.105474085,22860 -278213,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.3083188,9335 -278216,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)CC1CCCCC1,0,0.23126167,14232 -278223,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.28379473,10714 -278225,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.10415045,22911 -278237,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.24078466,13514 -278246,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.06670039,23824 -278247,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O,0,0.31746963,8895 -278258,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.2876922,10463 -278270,CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)C2=O,0,0.085578084,23480 -278279,Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.11757543,22324 -278288,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.104357354,22905 -278291,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.24425729,13281 -278295,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O,0,0.1795671,18147 -278312,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.10190217,22997 -278316,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.22642638,14609 -278325,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.10873089,22721 -278339,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.10068827,23057 -278362,CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,0,0.37330547,6585 -278379,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4cn(C)cn4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.3565688,7220 -278394,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.2636436,11952 -278416,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O,0,0.24366578,13324 -278458,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O,0,0.18557028,17668 -278479,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.19969997,16641 -278534,C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.2718093,11435 -278535,Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,0,0.26813367,11659 -278551,CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1,0,0.21564849,15393 -278599,COc1ccccc1NC(=O)C1C2CCCCC21,0,0.24394509,13304 -278603,CCCCC(CC)C(=O)Nc1ccccc1C#N,0,0.16678473,19126 -278660,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C(C)C)c1C#N,0,0.058902357,23893 -278670,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.30194372,9679 -278673,Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1,0,0.21942414,15126 -278674,COC(=O)CCn1nnc(-c2ccc(C)cc2)n1,0,0.09464819,23252 -278677,CCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.36939588,6732 -278688,CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21,0,0.33321893,8181 -278689,O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.27183425,11433 -278691,CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1,0,0.069269046,23795 -278704,CC(C)CC(OC(=O)c1ccco1)C(=O)NCC1CCCO1,0,0.07263186,23746 -278720,Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccc(F)cc4)o3)cc2c1C,0,0.33103988,8267 -278729,Cc1cccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)c1,0,0.280358,10934 -278735,CCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1,0,0.37873352,6400 -278751,Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.5870203,1794 -278752,NC(=O)CN1CC(O)CC1=O,0,0.10994856,22653 -278765,CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N,0,0.56171435,2129 -278788,CCN(CC)CC(=O)c1c[nH]c2ccccc12,0,0.2542292,12583 -278793,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.12699865,21837 -278830,CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1,0,0.25990638,12177 -278843,COCCCN(C(C)=O)c1nc(-c2ccccc2)cs1,0,0.24744742,13041 -278860,CCC(C)(C)n1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,0,0.14275023,20862 -278885,CC1CCc2[nH]nc(C(=O)O)c2C1,0,0.10573402,22847 -278893,O=C(CSc1ncnc2nc[nH]c12)N1CCN(c2ccccc2)CC1,0,0.19090392,17299 -278894,OCCNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl,0,0.17936699,18161 -278897,COc1ccc(OC)c(NC(=O)CSCC(=O)O)c1,0,0.03982868,23965 -278900,O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/c1ccccn1,0,0.28128153,10872 -278910,Cc1cccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc12,0,0.44089854,4505 -278944,COCc1cc(C)nc(SCC(=O)Nc2ccccc2C)c1C#N,0,0.3518059,7405 -278945,CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.25923753,12221 -278963,COc1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18258926,17911 -278967,COCC(C)NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.18952276,17377 -278969,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1,0,0.22758858,14508 -278977,CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,0,0.17474943,18521 -278979,Cn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12,0,0.19243634,17163 -278999,Cc1ccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.1605757,19588 -279008,O=C(/C=N/O)NCCN1CCCCC1,0,0.4163384,5225 -279011,CN/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21,0,0.45219126,4199 -279035,NC(=O)NC(Cc1ccccc1)C(=O)NNC(=O)COc1ccccc1Cl,0,0.1309132,21600 -279045,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19220218,17190 -279054,CN(C(=O)CSc1nnc2n1CCCCC2)C1(C#N)CCCCC1,0,0.12825328,21774 -279056,Cc1cc(C)n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nnc2n1,0,0.14566977,20648 -279084,O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1,0,0.06779862,23811 -279095,Cc1ccccc1C(=O)NC(=S)N(Cc1ccccc1)c1ccccn1,0,0.33424857,8135 -279104,COc1ccc(CNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1,0,0.23237072,14156 -279113,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NC1CCCC1,0,0.19903614,16694 -279119,CC(=O)Nc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1,0,0.15920012,19710 -279144,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.29497874,10053 -279149,O=C(COc1cccnc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl,0,0.4032256,5598 -279158,CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)C1CCS(=O)(=O)C1,0,0.14036642,21009 -279162,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(F)cc1,0,0.28123316,10878 -279165,CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.08126031,23577 -279173,CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1,0,0.11619698,22397 -279193,C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1F,0,0.15178517,20231 -279195,CCCn1nc(C(=O)NNC(=O)c2cccc(C)c2)c2ccccc2c1=O,0,0.24214695,13422 -279211,CC1(C(=O)OCC(=O)NCc2ccc(Cl)cc2)CC1(Cl)Cl,0,0.08540441,23487 -279214,CCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.44683924,4353 -279260,COc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc1OC,0,0.37434345,6557 -279263,CSCCC1NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O,0,0.061085004,23880 -279295,CC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.1626729,19440 -279331,CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1,0,0.23268941,14126 -279332,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccnc1Cl,0,0.14566904,20649 -279345,CCOc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.2604921,12145 -279351,COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.07226985,23748 -279375,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCCCC1,0,0.17322165,18629 -279378,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1,0,0.14211212,20894 -279379,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.16368502,19359 -279393,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1cn2cc(Br)ccc2n1,0,0.19484557,16973 -279419,O=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1Br,0,0.13749619,21194 -279430,CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)C1CCCCC1,0,0.13443701,21397 -279440,COc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.16019984,19623 -279445,CC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.23423727,13996 -279451,CC1CCCC(NC(=O)COC(=O)c2cc3ccccc3oc2=O)C1C,0,0.17248341,18683 -279473,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.10314653,22947 -279492,N#Cc1ccc(OCC(=O)NC2CCCCCC2)cc1,0,0.2144997,15477 -279505,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1,0,0.13533466,21333 -279513,CC1CCCCN1C(=O)CSc1nnc2ccccn12,0,0.13833144,21145 -279550,CCCn1nc(C(=O)OCC(=O)Nc2ccc(C)cc2)c2ccccc2c1=O,0,0.27335894,11335 -279552,O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,0,0.16539113,19233 -279557,NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.2565324,12416 -279571,COc1ccc(Cl)cc1NC(=O)COC(=O)C1=NNC(=O)CC1,0,0.16520116,19248 -279584,O=C(COC(=O)C1=COCCO1)Nc1ccc(Br)cc1Br,0,0.11120472,22607 -279608,CCOC(=O)C1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,0,0.17843638,18223 -279610,N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cnccn1,0,0.2147494,15454 -279622,COc1ccccc1/C=C/C(=O)OCC(=O)N1CCCCC1,0,0.3431029,7780 -279629,O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1,0,0.14836876,20456 -279651,Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.2889798,10388 -279685,O=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.27575153,11199 -279686,COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(Br)c1O,0,0.4470106,4350 -279712,CC(NC(=O)COC(=O)Cc1ccc(Cl)cc1)c1ccccc1,0,0.20627864,16109 -279716,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(F)c(F)cc1Cl,0,0.12214108,22105 -279737,O=C(COC(=O)c1cccc(OC(F)F)c1)NCC1CCCO1,0,0.1525842,20170 -279739,N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.195984,16893 -279740,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)n(C)c1=O,0,0.08370371,23523 -279754,NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.057790887,23901 -279757,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F,0,0.08839736,23411 -279789,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1[N+](=O)[O-],0,0.24536847,13200 -279792,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1,0,0.1462397,20612 -279797,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.10924295,22693 -279808,COc1ccc(C2(C)NC(=O)N(CC(=O)NC3CC3)C2=O)cc1,0,0.20219968,16438 -279814,CC1(C2CC2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O,0,0.06957687,23789 -279821,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1-c1ccccc1,0,0.2333649,14078 -279853,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Cl,0,0.1457846,20641 -279854,CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.4507687,4238 -279883,CCCCC1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2C)C1=O,0,0.086295895,23464 -279885,CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1,0,0.17141639,18773 -279898,O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cc(Br)ccc1Br,0,0.51841754,2811 -279901,COc1ccc(N2CCN(C(=O)[C@H](C)N3C(=O)C4CC=CCC4C3=O)CC2)cc1,0,0.14702792,20564 -279917,COc1ccc(C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.13556923,21320 -279920,CCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.085718416,23476 -279931,Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.24175058,13452 -279941,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCOCC1,0,0.39575693,5845 -279958,CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1,0,0.20989715,15831 -279962,Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1,0,0.15981397,19665 -279985,CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.22754312,14511 -279991,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.16095753,19562 -280002,O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl,0,0.4032256,5599 -280008,CCOc1ccc(S(=O)(=O)N2CN(c3cccc(C(C)=O)c3)c3nc4ccccc4nc32)cc1,0,0.6612028,1065 -280025,CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3ccccc31)C2=O,0,0.1255788,21922 -280040,Cn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(C)c1=O,0,0.21235853,15652 -280045,O=C(CN1CCN(c2ccccc2F)CC1)NC(=O)NC1CCCCC1,0,0.21347632,15571 -280049,Cc1ccsc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.15787892,19798 -280067,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1=COCCO1,0,0.7045816,740 -280071,O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.25678626,12395 -280081,CC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C,0,0.28082976,10904 -280085,CSc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.2363407,13833 -280093,O=S(=O)(NC1=NCCCCC1)c1cc(F)ccc1F,0,0.12252677,22076 -280110,COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.43171954,4781 -280125,CC(C)(C)c1ccccc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.69909906,774 -280132,C=CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,0,0.26773942,11688 -280135,COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)n1N,0,0.16534556,19236 -280138,O=C(NN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.2207465,15041 -280146,CCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)C1,0,0.16190335,19500 -280153,CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.15156406,20249 -280172,CC(NC(=O)COC(=O)c1ccc[nH]c1=O)c1ccccc1,0,0.1343685,21404 -280177,CC1CCCCC1NCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,0,0.17992051,18117 -280208,CC(=O)Nc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.23983173,13573 -280210,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.31807476,8861 -280215,CCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.8348553,188 -280230,CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1=NCCS1,0,0.16814138,19019 -280236,O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)s1,0,0.2908702,10271 -280238,NC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,0,0.10865772,22724 -280242,Cc1nn(CC(=O)NC2CCS(=O)(=O)C2)c(C)c1[N+](=O)[O-],0,0.19445312,17002 -280248,Cc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c(C)o1,0,0.4561616,4099 -280250,COc1cc(OC)cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1,0,0.46060732,4005 -280266,COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc(OC)c1,0,0.559615,2160 -280274,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.17846952,18219 -280292,Cc1cc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)on1,0,0.117799476,22314 -280316,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,0,0.55752176,2202 -280318,O=C(CSc1nnc(NC2CC2)s1)c1ccc[nH]1,0,0.20747674,16010 -280337,Cc1cccn2c(=O)cc(COC(=O)C(C)Oc3ccccc3)nc12,0,0.30369878,9564 -280372,N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.19144051,17246 -280390,Cc1cccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)c1,0,0.40697518,5500 -280432,CCC(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.2278866,14491 -280436,CCc1sc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.31397396,9069 -280443,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccn1,0,0.1715322,18768 -280457,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1,0,0.29139557,10242 -280459,O=C(NCCCn1ccnc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.20096542,16535 -280470,O=C(COC(=O)Cn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1,0,0.14154498,20928 -280475,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccs2)cc1,0,0.3120647,9156 -280484,O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.36859366,6767 -280488,COc1ccc(NS(=O)(=O)c2cc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)ccc2Cl)cc1,0,0.46410552,3923 -280495,CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,0,0.18434215,17774 -280536,Cc1cc(C)n2nc(SCC(=O)N3CCC(C)CC3)nc2n1,0,0.1367742,21235 -280539,CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1,0,0.08168283,23564 -280544,Cc1cc(C)c(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1C,0,0.20910256,15899 -280545,Cc1cc(C)n2nc(SCC(=O)N3CC(C)CC(C)C3)nc2n1,0,0.12436311,21975 -280556,Cc1ccsc1C(=O)NNC(=O)c1ccccc1F,0,0.29196206,10216 -280557,CCOC(=O)N1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1,0,0.1301836,21655 -280588,CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(OC(F)F)cc1)C2=O,0,0.14360778,20804 -280601,CCCCN(C(=O)CN(C)CC(=O)Nc1cccc(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14967197,20360 -280608,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.19820571,16754 -280621,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3F)cc2N1,0,0.28457308,10657 -280622,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)CC2)c1C,0,0.1982022,16756 -280627,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(Cl)c1,0,0.24788703,13014 -280634,Cc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCOCC1,1,0.16657104,19142 -280637,NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.18432356,17775 -280643,CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NC2=NCCS2)C(C)C)c1,0,0.13060746,21627 -280664,CCCCn1c(N)c(N(C)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.28290963,10774 -280676,CC(Sc1ncccn1)C(=O)Nc1ccc2c(c1)OCO2,0,0.18878175,17436 -280688,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.27384457,11303 -280693,CS(=O)(=O)N(C(=O)NC(=O)Nc1ccc(Cl)cc1)C1CCCCC1,0,0.27777064,11064 -280734,Cc1cc(C)n(CC(=O)NNC(=O)c2ccc(OC(F)(F)F)cc2)n1,0,0.1596169,19681 -280741,O=C(c1cc2ccccc2o1)N1CCN(c2ncccn2)CC1,0,0.27310306,11351 -280745,Cc1noc(C)c1C(=O)OC(C)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.2106411,15776 -280767,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1,0,0.3274211,8417 -280769,CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccnc1,0,0.19416027,17029 -280787,NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)nc1,0,0.13177574,21552 -280801,CCn1nnc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)ccc21,0,0.24819794,12991 -280813,COc1cc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.44104496,4498 -280841,O=C(O)COc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1,0,0.46389928,3927 -280849,CC1CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC(C)O1,0,0.06672888,23823 -280856,Cc1cnc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cn1,0,0.1786402,18211 -280864,Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCCCCC1,0,0.17414194,18556 -280869,COc1ccc(C(=O)COC(=O)c2sc(C)nc2C)cc1F,0,0.28480515,10645 -280873,O=C(O)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1Cl,0,0.12091737,22171 -280887,Cn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O,0,0.42229396,5050 -280897,Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)cc1C,0,0.1905296,17319 -280949,O=C(OCC(=O)N1CCCCC1)c1ccc(OC(F)(F)F)cc1,0,0.16732042,19081 -280959,COc1ccc(-n2nnnc2SCC(=O)Nc2c(C)n[nH]c2C)cc1,0,0.28725055,10488 -280973,CC(=O)NCCc1ccc(C(=O)COC(=O)C2CCCCC2)cc1,0,0.19687684,16832 -280979,COc1ccc(CCNC(=O)COC(=O)C2CC2)cc1OC,0,0.14379014,20791 -280983,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCC1,0,0.17452146,18531 -280988,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.24551,13188 -280998,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnnn1,0,0.123954095,21993 -281005,CC1(C)NC(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)C1=O,0,0.15560167,19957 -281021,O=C(CSc1cccc(C(F)(F)F)c1)Nc1nnc(C2CC2)s1,0,0.21570738,15389 -281070,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C,0,0.26890224,11619 -281079,O=C(Cc1c(F)cccc1Cl)OCC(=O)N1CCc2ccccc21,0,0.15892224,19726 -281083,O=C1CCCN1C(=O)CSc1nnnn1-c1cccc(F)c1,0,0.12712164,21831 -281105,COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nncn1C,0,0.12735045,21818 -281109,CSc1ncccc1C(=O)OCC(=O)NCc1cccs1,0,0.15577188,19944 -281126,CC(=O)NC(CC(=O)NNC(=O)COc1c(C)cccc1C)c1ccccc1,0,0.12170079,22125 -281140,O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccco1,0,0.20224445,16434 -281169,O=C(c1cc(F)c(F)c(F)c1F)N1CCN(C(=O)C2CCCO2)CC1,0,0.12289067,22053 -281172,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2ccccn2)CC1,0,0.18012667,18101 -281174,O=C(COC(=O)c1n[nH]c2ccccc12)NC1CCCCC1,0,0.14339219,20813 -281191,CSc1ncccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.073115714,23739 -281214,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,0,0.24630511,13126 -281215,COc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2F)cc1,0,0.41675973,5214 -281216,O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18748505,17532 -281218,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1,0,0.20241916,16417 -281230,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.14945734,20374 -281244,Cc1ccccc1S(=O)(=O)NC(=NCc1ccc(F)cc1)c1ccccc1,0,0.3572117,7194 -281248,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.27590486,11188 -281261,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.24341781,13339 -281288,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1,0,0.4069505,5501 -281294,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)C1=NS(=O)(=O)c2ccccc21,0,0.3426368,7797 -281296,O=C(Oc1ccc(Cl)c(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.3435869,7760 -281303,NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1,0,0.14651729,20587 -281304,Nn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1C1CC1,0,0.13690604,21229 -281313,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1,0,0.10155431,23017 -281316,CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.1601814,19624 -281338,CSc1ncccc1C(=O)OCC(=O)c1ccc(C)s1,0,0.20682433,16067 -281358,CC(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)cc1,0,0.14420404,20755 -281363,Cc1cccc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4cc(C)on4)nc32)c1,0,0.2029194,16369 -281371,O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.18201865,17954 -281378,CC(NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(S(N)(=O)=O)cc1,0,0.20647919,16095 -281387,COc1ccc(C(=O)NCc2ccccc2C)cc1S(=O)(=O)NC1CCCC1,0,0.13006957,21666 -281399,COc1ccc(COC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)cc1F,0,0.18551753,17675 -281414,COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC,0,0.23901129,13631 -281432,COc1ccc(CCNC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1OC,0,0.24753416,13036 -281436,COc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCCCC1,0,0.23735361,13756 -281447,O=C(CCCOc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.20042491,16572 -281460,Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O,0,0.107693836,22765 -281470,CC(C#N)OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.20026468,16586 -281481,O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccccc1CN1CCOCC1,0,0.06184097,23876 -281491,O=C1Cc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2N1,0,0.32032394,8760 -281492,COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)cc1,0,0.2619712,12064 -281500,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,0,0.3687487,6758 -281506,COc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1Cl,0,0.34983137,7503 -281521,CCCCn1c(N)c(N(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O,0,0.238849,13648 -281529,COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.1848507,17728 -281531,C/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.16490579,19262 -281533,CC1CCCCC12NC(=O)N(CC(=O)OCc1c(F)cccc1Cl)C2=O,0,0.19730766,16813 -281542,Cc1cc(C)c(C#N)c(N2CCCC(C(N)=O)C2)n1,0,0.27444407,11275 -281549,COc1ccc(CCNC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.26007044,12168 -281558,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1,0,0.35320076,7358 -281572,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2ccc(=O)oc2c1,0,0.18382199,17819 -281576,Cc1sc2ncnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1C,0,0.29178035,10225 -281632,Cc1sc2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C,0,0.24535146,13202 -281642,O=C(COC(=O)c1ccccn1)NCCc1ccc(Cl)cc1,0,0.15692826,19857 -281672,CCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1,0,0.19941805,16669 -281675,O=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.30736807,9382 -281710,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.47242144,3734 -281717,Cc1nn(CC(=O)OCC(=O)c2ccccc2)c(C)c1[N+](=O)[O-],0,0.14421114,20753 -281735,CCc1nnc(NC(=O)c2oc3ccc(Br)cc3c2C)s1,0,0.52767986,2663 -281748,Cc1ccnc2nc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)nn12,0,0.15424725,20045 -281749,CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1,0,0.15468486,20016 -281751,NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1,0,0.451784,4209 -281757,O=C(CNC(=O)c1ccco1)OCc1ccccc1F,0,0.07901065,23624 -281759,COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OC,0,0.1726245,18668 -281760,COc1ccccc1C(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.08148119,23569 -281767,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)C1CCCCC1,0,0.1545747,20023 -281777,CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1,0,0.1698686,18882 -281782,CCCCCn1nc(C(=O)N(CC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O,0,0.2599402,12176 -281784,COc1ccc(C)cc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.61236393,1529 -281793,O=C1NC2(CCCCC2)C(=O)N1CC(=O)N1CCc2ccccc21,0,0.13015488,21660 -281802,COc1ccc(CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.15007706,20342 -281809,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.107609235,22770 -281810,CCc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.27454284,11271 -281812,Cc1ccc(C(=O)OCC(=O)NC(C)c2ccccc2)s1,0,0.16130783,19540 -281820,O=C(O)CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-],0,0.22160488,14979 -281825,COc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1O,0,0.1967816,16835 -281826,O=C(O)c1n[nH]c2c1CCCCC2,0,0.1767426,18365 -281832,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)COc3ccccc3)cc2)cc1,0,0.40478098,5554 -281845,Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.26441675,11902 -281849,COc1ccccc1NC(=O)COC(=O)CCC1CCCC1,0,0.15564094,19955 -281866,CN(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.092456214,23306 -281881,Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(O)c1,0,0.17590259,18446 -281886,CN1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1,0,0.14416309,20762 -281887,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O,0,0.17837185,18231 -281891,O=C(Cn1cnc2ccccc21)OCC(=O)N1CCCCC1,0,0.17411028,18558 -281894,NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.13244282,21511 -281896,O=S(=O)(NC1CCCCCC1)c1cccc(Cl)c1,0,0.16775665,19049 -281910,O=C(Nc1cc([N+](=O)[O-])ccc1F)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.36376768,6955 -281915,O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1COc2ccccc2O1,0,0.43076774,4807 -281932,O=C(CSc1nccc(=O)[nH]1)NC1CCCCCC1,0,0.095044956,23239 -281946,COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1,0,0.24776706,13023 -281950,COc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1OC,0,0.2125556,15640 -281958,O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NCC1CCCO1,0,0.19015259,17345 -281969,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccc(F)cc1,0,0.13546701,21326 -281988,Cc1ccc(CNC(=O)COC(=O)C2CCC2)cc1,0,0.20935091,15879 -282021,CCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1,0,0.18202987,17951 -282038,C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.20755169,16002 -282042,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(F)cc2C)cc1,0,0.23701954,13783 -282048,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(OC(F)(F)F)cc1,0,0.15581004,19938 -282061,O=C(NN=Cc1ccccc1C(=O)O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.18766902,17521 -282063,O=C(Nc1nncs1)c1cc(-c2ccco2)nc2ccccc12,0,0.50740665,3022 -282065,O=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.09609379,23213 -282074,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.17874108,18202 -282075,O=C(Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)c1ccc(F)cc1F,0,0.35631394,7231 -282076,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1,0,0.19227007,17180 -282078,CCN(C(=O)CSc1ccccn1)C1CCCCC1,0,0.23147537,14215 -282080,CN(Cc1ccccc1)C(=O)COC(=O)Cc1ccc(Cl)cc1,0,0.1432383,20826 -282121,COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1OC,0,0.34440824,7711 -282130,CSCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C(C)C)c1nc2ccccc2[nH]1,0,0.27629474,11158 -282139,Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)no1,0,0.13678022,21234 -282141,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)c1,0,0.26231724,12039 -282173,O=C1CN(S(=O)(=O)c2ccc(F)cc2)CCN1,0,0.1262163,21880 -282174,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccs1,0,0.28100482,10894 -282187,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)NCc2ccco2)C(C)C)cc1,0,0.18457714,17752 -282205,CN1CCN(C(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.18274564,17898 -282208,NC(=O)C1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1,0,0.55701506,2217 -282214,NS(=O)(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.12751989,21811 -282216,O=C(COC(=O)/C=C/c1cccc(F)c1)NC(=O)NC1CCCC1,0,0.20146763,16492 -282235,COc1ccccc1CNC(=O)C(CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.047913395,23946 -282239,O=C(Cc1csc(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.117281824,22340 -282242,CCC(CC)c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1,0,0.4694353,3791 -282250,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2O)CC1,0,0.24297756,13369 -282259,CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1352959,21337 -282264,CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.15190578,20220 -282267,COc1ccc(C)cc1NC(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.22317754,14857 -282286,CN(Cc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14784913,20498 -282306,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1,0,0.1315382,21567 -282316,CCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.2550229,12521 -282322,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.18745776,17535 -282337,Cn1cccc1C(=O)OCC(=O)NCc1cccs1,0,0.18490005,17716 -282345,COc1cc(C(=O)COC(=O)c2c(C)noc2C)cc(OC)c1OC,0,0.39850944,5755 -282364,COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1,0,0.19102633,17286 -282369,CC(C)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.15819713,19778 -282373,O=C(CCNC(=O)c1ccccc1)NNC(=O)COc1ccccc1Cl,0,0.14812876,20472 -282398,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1,0,0.3083803,9332 -282412,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC(=O)C1COc2ccccc2O1,0,0.34117654,7865 -282442,COc1ccc(OC)c(NC(=O)COC(=O)CC2CCCCC2)c1,0,0.15293866,20146 -282450,CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.1969331,16829 -282451,CCN(C(=O)CN1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17965554,18134 -282460,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)s1,0,0.22667699,14591 -282469,CN(C)c1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.2010316,16528 -282473,Cn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O,0,0.166237,19167 -282474,Cc1cc(C(=O)COC(=O)c2cnccn2)c(C)n1-c1ccc(Br)cc1,0,0.30833632,9333 -282478,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1,0,0.09664075,23191 -282489,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O,0,0.08706677,23441 -282499,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C,0,0.14795274,20483 -282505,COc1ccc(OC)c(N2C(=O)CC(NNC(=O)c3ccc4c(c3)OCO4)C2=O)c1,0,0.2659639,11798 -282520,CC1CC1C(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.24409273,13293 -282521,O=C(CNC(=O)c1ccco1)OCc1ccccc1Cl,0,0.07730124,23662 -282523,CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-],1,0.2612602,12095 -282526,COc1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc(OC)c1OC,0,0.119878575,22218 -282530,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCCCC2)cc1,0,0.16927858,18929 -282540,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2Cl)cc1,0,0.30693123,9399 -282553,COc1ccc(CCNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1,0,0.20894794,15907 -282574,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.22601175,14644 -282592,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.090966545,23347 -282597,CN(Cc1ccccc1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.2227755,14884 -282608,Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(NC(N)=O)cc2)cs1,0,0.18191954,17965 -282645,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)no1,0,0.069332324,23794 -282650,COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.26428783,11906 -282657,O=C(CCNC(=O)c1ccco1)NCCc1c[nH]c2ccccc12,0,0.1365214,21253 -282658,CC1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)CC(C)O1,0,0.16386388,19345 -282672,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.13204262,21535 -282691,Cc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1,0,0.2120931,15668 -282692,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCCC3)ccc1Cl)C2=O,0,0.13624273,21275 -282696,O=C(COC(=O)c1ccc(F)cc1Cl)NC1CCCCCCC1,0,0.15592448,19933 -282701,COc1cc(CC(=O)OCC(=O)N(C)C2CCCCC2)cc(OC)c1OC,0,0.23085907,14256 -282716,C=CCSc1nnc(-c2cccc3ccccc23)o1,0,0.42649308,4910 -282726,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,0,0.06505789,23848 -282744,Cc1ccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1,0,0.16635868,19163 -282745,Cc1cc(C)c(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c(C)c1,0,0.13987905,21033 -282756,Cc1cccc(O)c1C,0,0.26915476,11595 -282761,O=C(OCc1ccccc1)c1ccccc1O,0,0.26204622,12055 -282767,CCCCCCC(=O)O,0,0.307491,9379 -282777,O=c1ccc2cc3ccoc3c(O)c2o1,0,0.37067008,6676 -282801,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.30700925,9392 -282803,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.10235278,22975 -282819,CC[C@@H]1C/C=C\Cc2ccccc2[C@@H](C(=O)C[C@H](O)CC(C)=O)OC1=O,0,0.13626009,21273 -282839,CC(C)[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N,0,0.18845668,17458 -282840,CCCCN1C(=N)N([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C[C@H]1[C@H](C)CC,0,0.08367973,23525 -282844,CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.07954736,23609 -282880,COc1cc(NC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC,0,0.4278297,4879 -282894,COC(=O)c1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.48559606,3448 -282916,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CCCCl)[C@@H](O)[C@H]1O,0,0.5788242,1885 -282923,CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCc2ccccc21,0,0.17616428,18416 -282939,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,0,0.48351645,3500 -282941,c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,0,0.36741933,6811 -282972,O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1,0,0.23267217,14129 -282981,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,0,0.18001847,18109 -282983,CCOC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0,0.13459685,21388 -283005,Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14043476,21005 -283017,CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1,0,0.27002993,11549 -283018,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C,0,0.08118659,23578 -283107,CCOC(=O)CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.21614566,15357 -283108,Fc1ccc(-n2cnnn2)c(F)c1,0,0.20689721,16058 -283116,CCCc1cc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n2ncnc2n1,0,0.31343058,9097 -283120,CNC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.1831982,17864 -283121,CCN(CC)S(=O)(=O)c1ccc(-c2nnco2)cc1,0,0.16540238,19232 -283132,CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1,0,0.33017862,8300 -283133,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1,0,0.18803336,17492 -283140,Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1,0,0.2743942,11278 -283152,COc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1,0,0.06893955,23798 -283174,CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)cc(OC)c2)nc1N,0,0.265028,11871 -283178,COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCO)cc1,0,0.15960163,19682 -283189,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.2552126,12508 -283194,CCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1,0,0.24967611,12885 -283221,CCn1nnnc1SCC(=O)NCc1cccs1,0,0.1675497,19063 -283232,O=C(O)CC1NC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.10899649,22706 -283233,O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCC1,0,0.4634708,3937 -283268,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1,0,0.1035077,22940 -283271,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2cccs2)cc1,0,0.18566054,17661 -283281,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.09341423,23287 -283295,C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c(O)c2ccccc21,0,0.6939592,809 -283300,Cc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.1005577,23063 -283307,CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.16397552,19335 -283335,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(C)c3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1,0,0.13420278,21409 -283344,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1,0,0.06718394,23818 -283352,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.36313203,6986 -283353,C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.24602725,13147 -283377,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.4012219,5669 -283382,CC(C)N(C(=O)[C@H]1CC(CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C,0,0.467281,3844 -283387,COCCCNC(=O)CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O,0,0.35554188,7265 -283389,O=C(CC1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1ccco1,0,0.3301346,8303 -283395,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1,0,0.17837225,18229 -283397,O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1,0,0.082232065,23552 -283401,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.12449996,21969 -283405,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.1683191,19003 -283408,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.10512312,22872 -283410,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1909349,17295 -283417,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12155661,22135 -283443,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC[C@H]2O,0,0.3095265,9271 -283450,COc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC,0,0.16064626,19584 -283475,COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1,0,0.20107391,16521 -283502,Cc1ccc(-c2nn[nH]n2)o1,0,0.16267528,19439 -283506,COc1ccccc1N1CCN(C(=O)c2oc3cc(C)c(C)cc3c2C)CC1,0,0.6421487,1223 -283538,CC(C)c1nnc(NC(=O)c2cnccn2)s1,0,0.24057275,13523 -283555,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccc(OC)cc1OC,0,0.106572606,22807 -283563,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1[C@@H](O)C[C@@H]2O,0,0.32182702,8684 -283566,CCN(CC)CCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@]4(C)O)C3CC[C@H]2C1,0,0.20805447,15966 -283572,C[C@]12CCC3C(CC[C@H]4[C@H](O)[C@H](O)CC[C@]34C)C1CCC2=O,0,0.29420763,10098 -283574,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2NC(=O)[C@@H](N)CO,0,0.51664937,2838 -283590,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](O)C2=O,0,0.19016345,17342 -283591,C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1C[C@@H](N)[C@@H]2O,0,0.2520061,12730 -283611,C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1C[C@H](O)[C@H]2O,0,0.30643517,9428 -283641,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)n1,0,0.05179699,23935 -283659,CCc1sc(NC(=O)COC)nc1-c1ccccc1,0,0.29006302,10318 -283665,Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1C,0,0.48219547,3533 -283680,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1,0,0.2088274,15916 -283685,CC(C)c1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.22828977,14455 -283693,O=C(O)CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1,0,0.11866228,22269 -283715,COc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCc1ccco1)C(C)C,0,0.23170142,14200 -283723,COc1ccc2sc(NC(C)=O)nc2c1,0,0.3828535,6271 -283734,COc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1,0,0.20656464,16080 -283737,CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1,0,0.10503113,22876 -283758,CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1,0,0.4304459,4813 -283768,O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.09432508,23257 -283773,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1,0,0.06130492,23878 -283789,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1,0,0.2600972,12165 -283790,COc1ccccc1NC(=O)N1CCCC(C(=O)Nc2cccc(C)c2C)C1,0,0.2565732,12413 -283813,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.116135985,22399 -283858,CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1,0,0.26302156,11998 -283872,COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1,0,0.1454468,20664 -283873,CSCCC(NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O,0,0.13890922,21102 -283878,CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccccc2F)C2C(=O)N(C)C(=O)C21,0,0.16380653,19352 -283885,CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1,0,0.17781453,18273 -283928,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O,0,0.08974833,23375 -283969,Cc1cccc(-c2nnn(CC/C(N)=N/O)n2)c1,0,0.15856895,19752 -283979,CCc1nnc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)s1,0,0.2528308,12682 -283984,CCOC(=O)c1cc2occc2n1CC(=O)NC1CCC(C)CC1,0,0.13498847,21354 -283994,Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21,0,0.5274067,2668 -284084,O=C(N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.2541316,12589 -284091,CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3,0,0.8053313,273 -284120,COC(=O)CSc1nc2cc(OC)ccc2cc1C#N,0,0.3574881,7184 -284156,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,0,0.13576415,21304 -284189,CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2,0,0.4064478,5515 -284211,N#CCCNC(=O)CCN1CCOCC1,0,0.21441396,15484 -284236,CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C,0,0.25028792,12837 -284249,CCCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,0,0.49377945,3277 -284260,[N-]=[N+]=CC(=O)c1ccnc(C(=O)C=[N+]=[N-])c1,0,0.48480847,3469 -284296,CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1,0,0.23488054,13943 -284318,CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1,0,0.18825114,17474 -284322,Cc1cc(=O)[nH]c(-n2nc(C)cc2C)n1,0,0.1967554,16836 -284332,CC(C)(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,0,0.2660306,11794 -284338,CC(=O)C(=[N+]=[N-])C(=O)NCc1ccccc1,0,0.19091156,17297 -284339,O=c1[nH]c(CN(CCO)CCO)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.37646607,6481 -284372,CCO/C=C/C(=O)N(C)CCC#N,0,0.53241825,2599 -284378,Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.13276875,21488 -284406,Cc1c(C)[n+](=O)c2c(n1[O-])CCC2,0,0.2048288,16212 -284467,CN(C)c1ccc(C=Nc2cnn(C)c2C(N)=O)cc1,0,0.4707839,3761 -284503,CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1,0,0.07445905,23713 -284509,Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.18150538,17998 -284526,CCOC(=O)C(NC(=O)CC)(Nc1ccccc1OC)C(F)(F)F,0,0.2154731,15407 -284527,CCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.39637205,5820 -284532,Cn1c(NCCCO)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,0,0.17461766,18525 -284557,O=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O,0,0.18401936,17805 -284558,CCCC(C)C1(CC)C(=O)NC(=Nc2ccc(F)cc2)NC1=O,0,0.30578408,9462 -284559,COC(=O)C(O)(NC(=O)NC(C)=O)C(F)(F)F,0,0.22737715,14534 -284607,CSc1nc2sc3c(c2c2nncn12)CCC3,0,0.33459178,8121 -284611,COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1,0,0.52439964,2718 -284617,CN(C)c1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3,0,0.5865474,1800 -284618,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.48476723,3471 -284630,NC(=O)CSc1c[nH]c2ccccc12,0,0.13226837,21524 -284635,CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1,0,0.34544483,7663 -284650,CCOC(=O)c1c(SC)nc(SC)c2c1CCC2,0,0.33969313,7921 -284658,CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N,0,0.37345463,6577 -284674,CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3,0,0.42862007,4857 -284679,COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1,1,0.6338404,1301 -284680,CCC(C)n1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.33236277,8220 -284700,N#CCSc1nc2c(cc1C#N)CCCCCC2,0,0.25782397,12315 -284719,CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3,0,0.5201604,2778 -284742,CCOC(=O)c1c(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]c1=O,0,0.18885654,17429 -284743,CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(S(=O)(=O)c2ccccc2)c1,0,0.30148187,9705 -284753,CCO/C=C1/C(=O)N(CC)c2ccccc21,0,0.42939678,4833 -284787,CC(C)N1CCc2c(sc(N)c2C#N)C1,0,0.5451637,2391 -284796,N/C(CCN1CCCCC1)=N/O,0,0.3345436,8125 -284799,N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2,0,0.7100327,703 -284844,CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,0,0.40243632,5626 -284850,CCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21,0,0.67492646,958 -284872,CCOC(=O)c1c(C)oc2ccc(OCC(=O)N(CC)CC)cc12,0,0.22394244,14787 -284874,CCC(=O)Nc1nc2ccccc2n1CCN(C)C,0,0.27015075,11535 -284889,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCO,0,0.25143233,12770 -284891,CN(C)c1nc(OCCOC(=O)Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.51197094,2934 -284894,CC(C)NC(=O)c1cccc(Cn2cc(Cl)cn2)c1,0,0.2070588,16048 -284895,C=CCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.330006,8307 -284898,CN(C)c1nc2n(c(=S)n1)CCS2,0,0.20891942,15913 -284903,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,0,0.18294749,17881 -284940,CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cc(C)on1)C(F)(F)F,0,0.2632163,11985 -284953,[N-]=[N+]=CC(=O)CC(c1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.21307243,15599 -284954,CCCCn1c(-c2ccccc2)nnc1-c1ccccc1,0,0.25806051,12301 -284955,CNC(=O)c1cc2cc(OC)ccc2oc1=N,0,0.42083853,5099 -284968,Cc1nc2c(F)c(F)c(C(F)(F)F)c(F)c2[nH]1,0,0.43187755,4771 -284974,NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O,0,0.0738466,23722 -284984,CCOc1ccccc1C(=O)NCCCCCC(=O)O,0,0.14088206,20986 -284986,CC(C)c1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.49978742,3158 -285019,CCOC(=O)C(C(=O)OCC)C(C#N)c1ccccc1,0,0.21930948,15136 -285026,O=C(O)C(O)c1ccco1,0,0.13570678,21308 -285027,COc1ccc(CCNC2=NCC(C)S2)cc1,0,0.2303773,14288 -285030,CNC(=O)N(O)C1N(C)C(=O)N(CC(=O)OC)C1(C)C,0,0.12286052,22054 -285037,CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O,0,0.70305353,750 -285039,CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1,0,0.1469202,20571 -285057,Cc1cc(C)nc(NC2=NCC(=O)N2c2cccc(Cl)c2)n1,0,0.26269716,12016 -285097,O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2,0,0.29258248,10187 -285113,O=C(O)CCN(CCC(=O)O)c1ccccc1,0,0.11593152,22414 -285114,O=C(O)CCC(=O)OCC1CCCO1,0,0.107381344,22781 -285138,CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F,0,0.18396357,17808 -285141,[N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.17798062,18265 -285156,COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)c1,0,0.48223183,3530 -285165,CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C,0,0.22830838,14452 -285173,COc1ccccc1N1CCN(CC(=O)c2c(C)n(C)c3ccccc23)CC1,0,0.3862226,6152 -285190,CC(C)(C)S(=O)(=O)c1c(C(=O)O)cccc1C(=O)O,0,0.0622635,23870 -285210,CN1C(=S)SC(C)(C)C1(C)NO,0,0.30359343,9568 -285219,COC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O,0,0.17682156,18359 -285234,COc1ccccc1C(=O)NCC(=O)n1nc(C)cc1C,0,0.1527363,20158 -285244,CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12)c1ccc2c(c1)OCO2,0,0.42706373,4897 -285253,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1,0,0.12474347,21959 -285281,CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c12,0,0.5029258,3097 -285304,CN(C)c1nc(OCCNC(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.24520832,13217 -285312,Cc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,0,0.39787564,5776 -285328,CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3,0,0.30314773,9602 -285337,CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O,1,0.707756,715 -285339,COc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc(OC)c1OC,0,0.39578187,5843 -285366,N#CCCSCc1ccc(OCC(=O)O)cc1,0,0.17940837,18159 -285373,C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12,0,0.23548554,13891 -285378,COc1cccc(C(=O)NCC(=O)n2nc(C)cc2C)c1,0,0.15380116,20079 -285385,c1ccc(-n2cnnc2SCc2cn3ccsc3n2)cc1,0,0.15082702,20299 -285388,CCOC(=O)CCSc1nc(C)c2ccccc2n1,0,0.28826615,10429 -285389,CC(C)(C#N)C(C)(C)c1nn[nH]n1,0,0.21347657,15570 -285410,O=c1[nH]c(=S)[nH]nc1Cc1ccccc1,0,0.24577622,13165 -285414,COC(=O)CNC(=O)c1c(C)cc(=O)oc1C,0,0.11154635,22598 -285415,CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccccc1,0,0.10959075,22674 -285416,CC(=O)c1ccc(-c2nc3ccccc3n2C)o1,0,0.40130827,5664 -285431,CCCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2,0,0.3505552,7462 -285451,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1,0,0.9561441,10 -285462,COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC(C)C)nnc12)CCC3,0,0.34516656,7679 -285464,COc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1OC,0,0.5054587,3050 -285467,Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1,0,0.9505828,20 -285480,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O,0,0.07859302,23632 -285484,CCCOc1ccc(Cc2nc(N)nc(N)n2)cc1,0,0.35415033,7323 -285491,C/C(=C(\C#N)C(=O)NCCN1CCOCC1)N(C)C,0,0.18419322,17789 -285517,CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.451889,4205 -285521,CC(=O)c1cc2c(cc1N)OCO2,0,0.26379547,11945 -285531,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1,0,0.288353,10426 -285533,Fc1cc2ncn(Cc3ccccc3)c2cc1F,0,0.40802667,5465 -285606,CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1,0,0.35940778,7114 -285629,O=c1c2ccccc2oc2ncccc12,0,0.43837723,4576 -285633,CC1(O)C[C@]2(C)N(O)C3CCCC[C@@H]3N2O1,0,0.30619475,9445 -285636,CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1,0,0.28204933,10829 -285641,CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1,0,0.19107515,17275 -285657,COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1,0,0.4550582,4122 -285668,Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1,0,0.30631185,9437 -285693,COc1cccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.084331356,23506 -285712,O=C(O)CCN1C(=O)C(=C2CCCCCC2)SC1=S,0,0.09274764,23299 -285714,CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1,1,0.7016274,757 -285726,Cc1ccc(C(=O)NCC(C)(C)O)cc1,0,0.12762111,21805 -285758,C=CCNc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1,0,0.24333477,13344 -285779,COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1,0,0.3763518,6487 -285785,CCCOc1ccc(-c2nnc(N)s2)cc1,0,0.16710618,19097 -285793,CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.1931812,17105 -285797,C=C(Br)CN1CCN(CC(=C)Br)CC1,0,0.3378633,7987 -285815,COc1ccccc1-n1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.15456012,20026 -285849,Cc1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1,0,0.3455986,7652 -285859,CCCC(=O)Nc1nnc(-c2cccc(OCC)c2)s1,0,0.21757212,15259 -285862,Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccco3)s2)c1,0,0.44109163,4494 -285879,CCOc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.52002335,2785 -285887,Cc1nn(C)cc1/C=N/O,0,0.51965094,2791 -285925,CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F,0,0.4652059,3890 -285943,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1,0,0.24846357,12975 -285945,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)cc1OC,0,0.1574133,19824 -285947,Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)c(C)c1,0,0.33271733,8206 -285969,CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.22371683,14805 -285977,C/C(=N\O)C(C)/[N+]([O-])=C/c1nc(C)c(C)n1O,0,0.40021932,5696 -285985,Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1,0,0.17657033,18382 -286008,COc1ccc(Cn2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)cc1,0,0.38185528,6305 -286011,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)[nH]n2)c1,0,0.49384186,3275 -286013,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F,0,0.4690325,3805 -286022,COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.17377597,18593 -286032,Nn1c(-c2ccco2)n[nH]c1=S,0,0.15877318,19741 -286051,CCCCCCn1c(O)c(C=NCCCn2ccnc2)c(=O)[nH]c1=O,0,0.13132209,21579 -286060,COc1ccc2c(c1OC)C(=O)N(c1cccc(C(F)(F)F)c1)C2,0,0.48481968,3468 -286062,Clc1ccc(NC2=NCCCCC2)cc1,0,0.3422619,7812 -286127,Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1,0,0.32930616,8334 -286159,Nn1c(-c2cccc(Br)c2)n[nH]c1=S,0,0.18305662,17874 -286175,CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1,0,0.1529699,20144 -286203,CCOC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.10616658,22829 -286214,CC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,0,0.3055939,9473 -286228,Cc1ccc2c(C(=O)CN3CCCCC3CCO)c(C)[nH]c2c1,0,0.25645205,12421 -286229,CCOC(=O)c1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1,0,0.46918514,3800 -286234,C#CCOC(=O)c1ccccc1C(=O)OCC#C,0,0.17693706,18351 -286242,CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1,0,0.29768732,9908 -286251,Nc1nc(N2CCOCC2)nc2ccccc12,0,0.3493978,7518 -286256,C=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21,0,0.5194481,2798 -286257,Cn1c(N)c(C#N)c(C#N)c1-c1ccccc1,0,0.41391352,5285 -286260,CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1,0,0.20668243,16075 -286281,Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31,1,0.6575717,1095 -286301,O=C(c1cccc2cccc(O)c12)N1CCCCC1,0,0.5498845,2311 -286304,CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC,0,0.34027717,7905 -286335,COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,0,0.64121825,1235 -286346,C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccc(C)cc1,0,0.3323929,8219 -286380,COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)cc1,0,0.5241476,2721 -286389,COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br,0,0.23737034,13755 -286396,Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl,0,0.35497388,7288 -286415,CC(C)Cc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.3815748,6316 -286422,C=CCc1cccc(/C=N/n2cnnc2)c1O,0,0.40518647,5543 -286427,CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C,0,0.5339093,2578 -286453,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1,0,0.3164562,8947 -286454,Cc1[nH]c2c(C)cccc2c(=O)c1Br,0,0.44535935,4395 -286478,O=C(O)CC(SCc1ccc(C(=O)O)o1)C(=O)O,0,0.06554973,23843 -286479,CNC(=O)c1cc2ccccc2o1,0,0.29101065,10262 -286482,Cc1ccc(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)cc1,0,0.17611378,18421 -286500,COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1OC,0,0.4051549,5545 -286525,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCSCC1,0,0.3928835,5945 -286531,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccccc1F,0,0.16787802,19041 -286562,CC(C)Sc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.2888737,10395 -286570,Cc1cc2c(c(=O)o1)C(CC(C)C)C(C#N)=C(N)O2,0,0.4061858,5518 -286581,CN(C)CCCn1c(NC(=O)C2CCCCC2)nc2ccccc21,0,0.24408011,13294 -286614,C#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)=C(C)N1,0,0.44760698,4333 -286618,O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccccc2F)CC1,0,0.24369013,13321 -286620,NC(=O)C(c1ccccc1)C1CCCC1,0,0.26616016,11784 -286622,Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1,0,0.14309624,20837 -286656,CCCCCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.2296268,14338 -286660,Cc1c(C(=O)O)sc(=S)n1-c1ccccc1,0,0.156387,19892 -286674,O=C(O)C(O)(c1ccccc1)C1CCCC1,0,0.30929258,9286 -286678,COC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O,0,0.15419513,20047 -286679,CCCCNC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12,0,0.15350991,20096 -286683,Oc1ccc2ccccc2c1/C=N/n1cnnc1,0,0.50980824,2973 -286700,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl,0,0.13651595,21254 -286702,Nc1ncnc2nc(SCc3ccccc3)[nH]c12,0,0.26425087,11909 -286715,CC(C)(C)c1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,0,0.39767992,5784 -286732,Cc1ccc(SCc2c(C#N)c3ccccc3n2C)cc1,0,0.61526585,1494 -286781,CCCC1C(C#N)=C(N)Oc2n[nH]c(C(C)(C)C)c21,0,0.37339005,6582 -286791,Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OCCN(C)C,0,0.2014005,16500 -286832,COc1ccccc1C(=O)NCc1ccncc1,0,0.20181796,16465 -286862,C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)C,0,0.384103,6225 -286886,COc1ccccc1N1CCN(C(=O)c2ccoc2C)CC1,0,0.3576933,7173 -286892,COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.26586506,11807 -286906,COC(=O)c1cccc(CSc2nnc(C)s2)c1,0,0.1531374,20128 -286917,CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O,0,0.12035196,22199 -286933,CC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O,0,0.24501984,13234 -286944,OCCN1CCOCCN(CCO)CCOCC1,0,0.2994927,9818 -286951,CC(=O)Nc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0,0.36562675,6887 -286953,CCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.243163,13358 -286993,COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12,0,0.78675765,331 -287020,CNc1oc(-c2ccccc2Cl)nc1C#N,0,0.4256154,4943 -287026,CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1,0,0.29051894,10295 -287039,CCn1c(C)c(C(=O)O)c2cc(OC)ccc21,0,0.16570604,19209 -287048,COc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.45514372,4120 -287053,Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)c(C)c1,0,0.24585909,13158 -287058,Cn1nnnc1SCC(=O)NCc1cccc(C(=O)O)c1,0,0.07049363,23774 -287066,COc1ccc(C(C)=O)cc1CSCCC(=O)O,0,0.093255915,23290 -287067,CCCC(C)n1[nH]c(=O)cc1N,0,0.16675866,19130 -287085,CCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.15715504,19845 -287088,CCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1,0,0.24030727,13536 -287092,Cc1cccc(-c2nc(C#N)c(NC3CCCCC3)o2)c1,0,0.31624177,8961 -287100,Clc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1,0,0.48913702,3374 -287105,Cc1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.6941295,808 -287120,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccnc2)cnn1-c1ccccc1,0,0.1356845,21311 -287127,Cc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c(C)c1,0,0.47010198,3778 -287128,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)cnn1-c1ccccc1,0,0.1849033,17715 -287180,CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12,0,0.33175525,8243 -287187,CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(N)cc1,0,0.21655688,15325 -287197,O=C(O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1,0,0.28330177,10747 -287198,Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C,0,0.33891442,7950 -287200,CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1,0,0.45410287,4147 -287217,COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1,0,0.27366072,11313 -287233,COc1ccc2cnn(CCOc3ccccc3)c(=O)c2c1OC,0,0.56503624,2077 -287266,N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.08981382,23371 -287294,CCC(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1,0,0.15255173,20173 -287313,CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12,0,0.28079098,10907 -287358,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,1,0.5020825,3113 -287380,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)C1c1cccnc1,0,0.20268676,16388 -287382,Cc1cc(C(=O)O)c(CSc2ncn[nH]2)o1,0,0.07943631,23612 -287383,CN(CCCCCC(=O)/C=N/O)Cc1ccccc1,0,0.46002063,4017 -287391,CN1CCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)CC1,0,0.23899898,13633 -287412,Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)oc2n1,0,0.7513663,478 -287413,Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1,0,0.8402302,169 -287427,NC(=O)c1cc(-c2ccccc2)nc(Oc2ccccc2)n1,0,0.54764235,2339 -287438,N#CC1=C(SCC(=O)c2ccccc2)NC2=C(C(=O)CCC2)C1c1ccco1,1,0.7786101,361 -287443,Cc1ccc(OCC(=O)NCC(=O)n2nc(C)cc2C)cc1,0,0.16567941,19211 -287445,CN(C)c1ccc(C2C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3ON2c2ccccc2)cc1,0,0.23133421,14228 -287455,COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.7443518,517 -287458,O=C(O)CCSc1ccc2ccccc2n1,0,0.20870312,15924 -287480,CC(C)OC(=O)C(CC(=O)O)NCc1ccccc1,0,0.1089209,22712 -287485,CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2Cl)S1,0,0.23425022,13995 -287486,Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1,0,0.675012,956 -287487,COc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.2663786,11771 -287500,COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21,0,0.64344597,1212 -287510,COc1ccc2nc(SCC(=O)O)nc(C)c2c1,0,0.19781713,16777 -287534,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC,0,0.35102192,7443 -287559,Cc1cc(C)n(Cc2ccccc2Cl)n1,0,0.20514485,16184 -287600,CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccn1,0,0.21716982,15287 -287606,COc1cccc2c(=O)c(SC(F)(F)C(F)C(F)(F)F)c(C)[nH]c12,1,0.4497929,4272 -287610,N#CCc1nc2c3c4c(sc3ncn2n1)CCCC4,0,0.53017473,2628 -287624,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)NCCN1CCOCC1,0,0.20145506,16495 -287639,CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1cccc(F)c1,0,0.20184834,16463 -287640,CN(C)/C=C1/Sc2ccccc2C1=O,0,0.40140337,5660 -287700,c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1,0,0.7054959,732 -287708,CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N,0,0.43893704,4559 -287712,COc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1OC,0,0.4174152,5192 -287716,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Br)c2)cc1,0,0.25901774,12239 -287751,CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1,0,0.12567355,21916 -287752,COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1,0,0.14163326,20926 -287774,CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12,0,0.3660183,6869 -287817,Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1,0,0.4192984,5143 -287831,Cc1nc2sc(C(=O)O)c(N)c2c2c1COC(C)(C)C2,0,0.37822083,6422 -287837,COc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1,0,0.4738245,3693 -287838,Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1,0,0.67462707,959 -287848,O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1,0,0.2222072,14932 -287865,CC(=NCCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2680182,11666 -287872,Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1,0,0.2450572,13231 -287889,c1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0,0.51077425,2956 -287898,CC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O,0,0.27668345,11132 -287902,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2,0,0.17260434,18673 -287912,COc1ccc(Cl)cc1CSc1n[nH]c(C)n1,0,0.3186706,8834 -287920,COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1OC,0,0.92142814,46 -287926,COc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2nc(N)nn21,0,0.45318234,4172 -287927,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccn1,0,0.3303021,8294 -287930,CC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O,0,0.16274206,19433 -287950,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,0,0.42179167,5070 -287958,CC(C)OCC(O)CN,0,0.27296174,11362 -287973,CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S,0,0.2900025,10322 -287983,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,0,0.39011547,6039 -287995,CCC(=NCCO)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.24455568,13265 -287997,CC(=NCc1ccco1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.12640956,21869 -287999,CCC(=NCc1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.21389775,15529 -288034,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(=O)O)c1,0,0.13631636,21269 -288040,COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1,0,0.20742054,16014 -288044,CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,0,0.30271766,9626 -288052,O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1C=NCCCN1CCOCC1,0,0.25462985,12554 -288053,COc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1,0,0.6181846,1467 -288056,COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21,0,0.30939975,9282 -288058,COc1cccc(CSc2nnc(-c3ccco3)n2C)c1,0,0.23690602,13796 -288059,Oc1ccc(Br)cc1-c1cc(-c2ccccc2F)[nH]n1,0,0.6017909,1640 -288129,O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccc2)CC1,0,0.16220412,19480 -288149,C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccs1,0,0.16344011,19370 -288153,C=CCn1c(O)c(C(C)=NCCCO)c(=O)[nH]c1=O,0,0.17038658,18842 -288175,Cc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1,0,0.5628299,2107 -288185,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1,0,0.10227473,22981 -288221,CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1,1,0.63882035,1264 -288241,COc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1,0,0.27270815,11380 -288244,CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)CC)o1,0,0.15137091,20262 -288256,CC(=NCCC1=CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14534217,20675 -288262,COc1ccc(Cl)c(Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1838075,17822 -288265,Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.16684128,19117 -288274,Fc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.16316456,19392 -288281,COc1ccc(-n2c(O)c(C(C)=NC3CC3)c(=O)[nH]c2=O)cc1,0,0.2999068,9796 -288292,COc1cccc(C2CC(c3ccccc3Cl)n3nc(N)nc3N2)c1,0,0.3653447,6901 -288322,CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,0,0.08382579,23517 -288343,CCC(=Nc1ccc2c(c1)CCC2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.27616113,11169 -288349,CCOc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1,0,0.4571893,4078 -288357,COc1ccc(CC2C(=O)NC(=O)NC2=O)c(OC)c1,0,0.22397341,14785 -288363,CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc21,0,0.6019575,1637 -288374,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1,0,0.75144506,476 -288381,Cn1c(=O)c2[nH]c(CN(Cc3ccccc3)Cc3ccccc3)nc2n(C)c1=O,0,0.19224453,17186 -288402,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2,0,0.47599298,3645 -288415,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1,0,0.28213888,10819 -288417,Cn1c(SCc2cccc(F)c2)nnc1-c1ccccn1,0,0.32429606,8552 -288420,CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12,0,0.62735486,1377 -288428,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O,0,0.5491796,2324 -288434,CCn1c(SCc2cccc(OC)c2)nnc1-c1ccco1,0,0.23715268,13770 -288441,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C,0,0.16686022,19114 -288498,Cc1cccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)c1,1,0.17366016,18603 -288504,CSc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,0,0.6241963,1402 -288509,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1,0,0.13012835,21663 -288512,CCCCn1c(O)c(C(C)=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.14191677,20908 -288513,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,0,0.29644966,9980 -288520,COc1ccc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC,0,0.31002957,9249 -288525,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12,0,0.4054226,5536 -288531,C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.27660283,11135 -288538,COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1,0,0.7077892,713 -288548,Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2N)c1,0,0.15273882,20157 -288553,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N,0,0.18055859,18068 -288564,Cn1c(Cl)nc2ccccc21,0,0.30024132,9777 -288571,Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3C)c(=O)[nH]c2c1,0,0.4426904,4464 -288573,CC(C)CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.106142774,22832 -288598,COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.1537568,20081 -288620,Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O,0,0.15087742,20295 -288621,Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1,0,0.19971396,16639 -288625,COc1ccc(-c2nn3c(COc4ccccc4)nnc3s2)cc1OC,0,0.493829,3276 -288629,Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1F,0,0.16424434,19323 -288633,CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N,0,0.20676826,16072 -288635,CN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1,0,0.21729636,15281 -288672,COc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1OC,0,0.80293417,279 -288674,CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)c(OC)c2)cc1,0,0.12112514,22160 -288682,CC(=NCCN1CCCCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27931818,10994 -288693,Cc1ccccc1CSc1nnc(-c2ccco2)n1Cc1ccco1,0,0.29996392,9792 -288701,COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)cc1,0,0.27993113,10963 -288748,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.25622714,12440 -288770,CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.5663514,2054 -288781,COc1cccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)c1,0,0.7640085,418 -288785,COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3ccncc3)cc2c1,0,0.17658809,18379 -288796,CC(C)CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1,0,0.18206574,17947 -288815,CCC(C)[C@H](NC(=O)NCC1CCCO1)C(=O)OC,0,0.15919928,19712 -288826,O=C(CSc1ncnc2c1oc1ccccc12)N1CCN(c2ccccc2)CC1,0,0.4294836,4831 -288829,CCC(C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)O,0,0.19286591,17129 -288849,c1ccc2[nH]c(CN3CCN(c4ncnc5c4oc4ccccc45)CC3)nc2c1,0,0.5012514,3127 -288850,CN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,0,0.41816044,5167 -288861,CC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.13694379,21225 -288874,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1OC,0,0.26636258,11773 -288903,N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1,0,0.247076,13064 -288905,CCCCCc1c(C)nc(N2CCOCC2)[nH]c1=O,0,0.2285133,14437 -288912,CC(=O)c1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c1,0,0.14280432,20857 -288925,CCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.15309511,20133 -288928,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,1,0.8509497,146 -288930,CCN(CC)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1,0,0.2165166,15328 -288933,COC(=O)[C@@H](NC(=O)Nc1ccc(OC)cc1)C(C)C,0,0.102755174,22962 -288935,Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1,0,0.4406673,4513 -288936,COC(=O)[C@@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C,0,0.09097143,23346 -288938,Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1,0,0.4944055,3265 -288948,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0,0.12611452,21888 -288952,CCOC(=O)CSc1nncc2ccc(OC)c(OC)c12,0,0.25004494,12860 -288959,CC(=O)OCc1cc2cccc(C)c2[nH]c1=O,0,0.19533825,16941 -288986,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccco4)c(=N)c32)cc1,0,0.37707332,6456 -289012,CC1CCN(c2ccccc2N)CC1,0,0.29318818,10153 -289015,CC1CC(C)CN(c2ncc3c(n2)CC(c2ccc(Cl)cc2)CC3=O)C1,0,0.36163512,7028 -289027,COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,0,0.1719205,18735 -289041,CCOC(=O)CCN=Cc1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O,0,0.17171818,18756 -289057,CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1,0,0.18787321,17505 -289064,CCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21,0,0.6507304,1158 -289079,CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O,0,0.3600496,7092 -289093,CC(C)[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.20503996,16194 -289113,COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12,0,0.23126875,14230 -289122,COCCOC(=O)c1c(C)oc2ccc(O)c(CN3CCC(C)CC3)c12,0,0.43511644,4677 -289127,CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12,0,0.87350315,102 -289134,CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.28581432,10585 -289148,O=C(OCc1cc2ccccc2[nH]c1=O)c1ccco1,0,0.12326313,22037 -289153,COc1ccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1,0,0.23876986,13655 -289163,O=C(c1ccccc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1,0,0.1782329,18243 -289171,CCCCOc1ncnc2c1[nH]c1ccc(F)cc12,0,0.4953981,3248 -289187,Cc1[nH]nc2c1C1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2,0,0.3182696,8850 -289189,Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.18578753,17649 -289262,O=C(COc1ccccc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.23805825,13712 -289303,O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C(F)(F)F)s1,0,0.14303692,20842 -289304,CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1,0,0.15528852,19978 -289309,COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC,0,0.10497084,22880 -289321,CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,0,0.4311677,4798 -289324,Cc1cccc(-n2c(O)c(C=NCc3cccnc3)c(=O)[nH]c2=O)c1C,0,0.27669063,11131 -289336,CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1,0,0.32548836,8511 -289347,COCc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.14785965,20497 -289353,CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1,0,0.6735468,970 -289364,CCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,0,0.25946653,12204 -289370,CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S,0,0.3517403,7410 -289378,COC(=O)COc1nc(C)c(Br)c(OC)n1,0,0.21402723,15516 -289383,CCc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1,0,0.59676003,1681 -289390,COC(=O)[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1,0,0.1612933,19542 -289391,CCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C,0,0.15651675,19885 -289415,Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1,0,0.13891858,21100 -289417,CCN(CC)CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.15224871,20197 -289418,COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1,0,0.36835754,6780 -289432,CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12,0,0.46192062,3971 -289484,CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1,0,0.17983507,18122 -289504,CCOC(=O)/C(C(N)=NCCCO)=C(\O)OCC,0,0.24863179,12960 -289507,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1OC,0,0.120662175,22187 -289512,CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21,0,0.3716392,6654 -289520,COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C(C)C)c1,0,0.22821116,14464 -289525,CN(C)C(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.26420864,11915 -289529,COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1,0,0.62194335,1425 -289544,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2Cc1cccc2ccccc12,0,0.31460088,9042 -289550,CN(Cc1cc2ccccc2[nH]c1=O)C(=O)C1CCCCC1,0,0.14769651,20509 -289564,CCN(CC)CCCN=Cc1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.13182522,21550 -289568,O=C(COc1ccccc1)N1CCNC1=O,0,0.14311974,20836 -289572,Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O,0,0.1992636,16683 -289576,COc1cc(-c2nn3c(C4CCCCC4)nnc3s2)cc(OC)c1OC,0,0.36593586,6876 -289586,O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.53060955,2625 -289589,CCC(C)[C@H](NC(=O)Nc1ccc(C(C)=O)cc1)C(=O)OC,0,0.14556243,20654 -289596,COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)c1,0,0.2609313,12121 -289597,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1,0,0.2964969,9974 -289604,N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(c2ccccc2)CC1,0,0.24861635,12962 -289622,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1,0,0.11571878,22426 -289629,COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1,0,0.2678275,11683 -289630,CCOC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12,0,0.26480702,11888 -289680,CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.8561879,133 -289684,COc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1,0,0.4325355,4743 -289692,CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O,0,0.3472663,7589 -289693,NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1,0,0.37588704,6501 -289699,CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,0,0.3305605,8277 -289703,CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccc(Br)c1,0,0.19208704,17200 -289710,CC1CN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC(C)O1,0,0.21309748,15598 -289719,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(C)OC(C)C1,0,0.132797,21486 -289739,COc1ccccc1C1SCCN1S(C)(=O)=O,0,0.27020538,11530 -289750,CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1,0,0.19222108,17188 -289754,Cn1c(=O)c2c(-c3ccccc3)n(CCCN3CCOCC3)cc2n(C)c1=O,0,0.13478267,21369 -289767,CCCOC(=O)c1ccc(Oc2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,0,0.4668885,3853 -289790,CCOc1ccccc1Oc1cn[nH]c1-c1ccc(OC)cc1O,0,0.7209345,638 -289791,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1,0,0.1234229,22025 -289798,CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1,0,0.3410694,7867 -289803,CN(C)c1oc(-c2ccco2)nc1C#N,0,0.14696494,20568 -289804,COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.1882755,17473 -289807,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1,0,0.15144998,20255 -289821,COC(=O)[C@@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(C)C,0,0.10373029,22928 -289827,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.08547038,23486 -289836,CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1,0,0.18485233,17727 -289885,COc1cc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC,0,0.45874408,4044 -289901,COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)cc3)cc2c1,0,0.37896368,6391 -289905,CCCc1nc2n[nH]c(N)c2c2c1CCC2,0,0.3404937,7896 -289947,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C,0,0.394877,5878 -289949,Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)O)[nH]n1,0,0.23870721,13658 -289952,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1,0,0.040719647,23964 -289965,Cc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCOCC3)cnc12,0,0.4118604,5348 -289977,CCCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1,0,0.17284122,18655 -289979,CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12,0,0.5011518,3131 -290026,CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21,0,0.55567837,2231 -290038,CCOc1ccccc1C(=O)N(C)Cc1cc2ccccc2[nH]c1=O,0,0.37656748,6476 -290039,CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1,0,0.18486093,17723 -290042,CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C,0,0.10366399,22931 -290060,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2cccc(Cl)c2)CO1,0,0.5113689,2947 -290062,CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1,0,0.12081486,22178 -290066,CCN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(OC)ccc21,0,0.56703424,2041 -290071,COc1ccccc1-c1nnc(NC(=O)C(C)C)s1,0,0.25148916,12768 -290075,CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1,0,0.26636577,11772 -290080,COc1ccc(N2C(=NC(C)=O)SC3CS(=O)(=O)CC32)cc1OC,0,0.23671186,13810 -290085,C=CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C,0,0.15725996,19836 -290126,CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Cc1ccc(OC)cc1,0,0.32337886,8600 -290135,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(OC)c1,0,0.23503043,13932 -290159,CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccc(OC)c1,0,0.46273044,3953 -290170,CCCCN1C(=O)C(NC(C)=O)c2cc(Br)ccc21,0,0.18564673,17663 -290216,COc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC,0,0.29070866,10281 -290220,CC(C)(C)C(=O)CSc1nc2ncc(Br)cc2[nH]1,0,0.18037614,18085 -290226,CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1CC,0,0.14107664,20970 -290244,Cc1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C,0,0.23058724,14275 -290253,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1OC,0,0.37809107,6428 -290258,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1,0,0.12295269,22049 -290279,CCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(CC)CC,0,0.24570337,13170 -290285,CCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C,0,0.1767464,18364 -290292,CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.37338987,6583 -290298,Cc1[nH]c2ccccc2c1CC(=O)O,0,0.22717021,14553 -290303,Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3)c2n1,0,0.49222317,3306 -290306,CCOc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1,0,0.83674437,181 -290312,COc1ccc2nc3c(cc2c1)c(NC(=O)c1cccs1)nn3CC(C)C,0,0.8740902,100 -290317,O=C(NCCCN1CCOCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.11337891,22524 -290346,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1,0,0.19404191,17039 -290372,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1,0,0.16841175,18996 -290381,COc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1,0,0.8166009,237 -290382,Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1,0,0.21401572,15518 -290389,COc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1,0,0.23146948,14218 -290398,O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(F)c2)N1CCO,0,0.38046265,6345 -290402,Cc1ccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)cc1,0,0.080782235,23586 -290423,O=C(c1ccccc1-c1nc(-c2ccc(F)cc2)no1)N1CCCC1,0,0.117030166,22351 -290424,Cc1ccc2c(c1)c1ncnc(N3CCOCC3)c1n2C,0,0.35852033,7142 -290430,CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1,0,0.12242277,22081 -290492,COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.23617353,13850 -290500,CC(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0,0.19956675,16652 -290506,Cn1c(=O)c2c(nc(NCc3ccco3)n2CC(O)COc2ccccc2)n(C)c1=O,0,0.089134485,23396 -290527,Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C,0,0.54716915,2353 -290534,COc1ccc(OCc2nn3c(-c4cccc(OC)c4)nnc3s2)cc1,0,0.3147903,9029 -290548,COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1,0,0.86670643,113 -290549,O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1,0,0.16015768,19628 -290563,COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.5191044,2803 -290586,Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.5409064,2461 -290599,Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1,0,0.16592503,19191 -290600,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1F,0,0.13830781,21148 -290614,CC(C)OC(=O)CSc1nc2ncccc2[nH]1,0,0.12350916,22018 -290620,COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1,1,0.84839773,152 -290649,NC(=O)CSc1nc2sc3c(c2c2ncnn12)CCCC3,0,0.2486905,12953 -290657,Clc1ccccc1C1=Nn2c(nnc2-c2ccncc2)SC1,0,0.4462969,4367 -290665,Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.066644855,23825 -290674,CCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.14911741,20398 -290682,O=C(CCCc1nc(-c2ccccc2)no1)N1CCOCC1,0,0.06605815,23830 -290708,Cc1ccc(NC(=O)C2CC(=O)NC(N3CCc4ccccc43)=N2)cc1,0,0.505024,3054 -290712,COc1ccc(OC)c(C(=O)CSc2nc3ncccc3[nH]2)c1,0,0.27286556,11371 -290716,COC(=O)c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1,0,0.40680298,5507 -290754,COc1ccc(-c2nnc(SCC#CCO)o2)cc1OC,0,0.18292232,17882 -290757,CCCn1nc(NS(C)(=O)=O)c2cc3cccc(C)c3nc21,0,0.60153985,1643 -290764,CCN(Cc1cc2ccccc2[nH]c1=O)S(=O)(=O)c1ccccc1,0,0.38792673,6107 -290803,CCOc1cc(-c2nn3cnnc3s2)cc(OCC)c1OCC,0,0.39910305,5730 -290815,CCN1CCN(c2ncc3c(n2)CC(c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1,1,0.6148039,1503 -290833,Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.44102103,4499 -290864,CCCCn1nnnc1NCc1cc(OC)c(OC)cc1OC,0,0.15810217,19784 -290891,COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1,1,0.40825826,5454 -290922,COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc2c1OCO2,0,0.47311744,3715 -290931,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1CCOC,0,0.23826112,13700 -290973,CCCCCCc1ccc(OCC(=O)O)cc1OCC(=O)O,0,0.1765025,18389 -290985,O=C1[C@@H]2C(Cc3ccc(O)cc3)NC3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1,0,0.36408833,6943 -290997,COc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0,0.3117954,9171 -291019,Cc1ccc(C2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1,0,0.4622611,3964 -291020,COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21,0,0.45989236,4021 -291044,CCCCn1c(O)c(C(CC)=Nc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O,0,0.14427178,20749 -291065,CCCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCOCC32)C1=O,0,0.24101132,13500 -291072,CC(=O)Nc1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.37249848,6625 -291123,N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1,1,0.9721372,6 -291132,COc1cc(C(=O)Nc2ccc(O)cc2C(=O)O)ccc1OC(C)=O,0,0.094858505,23246 -291151,Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21,0,0.13590045,21297 -291156,COc1ccc(Cn2c(-c3ccco3)nc3oc4ccccc4c(=O)c3c2=O)cc1,0,0.375826,6504 -291165,CCOC(=O)c1cnc(Nc2ccc(OCC)cc2)nc1C,0,0.34126323,7860 -291186,O=C(O)CC1SC(=O)N(Cc2ccccc2)C1=O,0,0.09416406,23263 -291211,COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccccc1,0,0.3378876,7986 -291220,COc1ccccc1CNc1nc2nc(C)c(C)c(=O)n2[nH]1,0,0.49467328,3259 -291232,O=CNCCCc1nc2ccccc2n1Cc1ccccc1,0,0.48722515,3410 -291241,Cc1ccnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.054844823,23918 -291245,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccccc1Cl,0,0.35031286,7474 -291274,C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1,0,0.14260083,20868 -291286,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccccc1,0,0.328157,8388 -291294,COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4)n3)CC2)c1,0,0.6077454,1574 -291297,O=c1cc(CN2CCN(CCO)CC2)c2cc3c(cc2o1)CCC3,0,0.3269552,8436 -291303,Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c2c1,1,0.44814,4315 -291319,Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1,0,0.16820523,19014 -291324,CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21,0,0.29803982,9883 -291344,CCCOc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1,0,0.2839773,10700 -291364,Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21,1,0.569699,2002 -291371,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1cccc(Cl)c1,0,0.15964134,19676 -291372,COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl,0,0.28864092,10412 -291393,Cn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21,0,0.4633696,3940 -291465,Cc1ccc(C(C)C)cc1C(=O)CC1(O)C(=O)N(C)c2ccccc21,0,0.32374144,8585 -291471,COc1ccc(OC)c(C(=O)c2nc3c(n2O)CCCCC3)c1,0,0.38798222,6103 -291492,Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c3ccncc3)cc2c1,0,0.2936459,10127 -291507,COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccs1,0,0.493276,3284 -291519,CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1cc(F)cc(F)c1,0,0.18258144,17912 -291526,COc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1OC,0,0.6697483,1005 -291532,CCCC(=O)Nc1cc(=O)[nH]c2ncnn12,0,0.14612716,20618 -291540,Cc1[nH]nc(N=CC2=C(O)CC(c3ccco3)CC2=O)c1-c1ccccc1,0,0.44929263,4282 -291549,Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccncc3)c(=O)[nH]c12,0,0.33162877,8248 -291559,CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12085328,22173 -291561,Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1,0,0.49235854,3305 -291573,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.24184705,13446 -291583,CN1CCN(Cc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CC1,0,0.36740437,6812 -291599,COc1ccc(-c2noc(CCC(N)=O)n2)cc1OC,0,0.12767881,21800 -291633,O=C(O)c1ccc2cc[nH]c2c1,0,0.15990472,19656 -291679,Cn1c(=O)c2[nH]c(CNCc3ccccc3Cl)nc2n(C)c1=O,0,0.19104251,17282 -291681,Cc1cccc(-c2noc(CCCC(=O)Nc3cccnc3)n2)c1,0,0.1363258,21268 -291687,CCOC(=O)c1cnc(NCc2ccccc2)nc1C,0,0.33453047,8128 -291689,COC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1,0,0.08761656,23431 -291696,CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16457662,19296 -291704,CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12,0,0.5167676,2835 -291722,N#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1,0,0.23120318,14237 -291729,COc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccccn2)cc1,0,0.25164127,12758 -291733,COC(=O)c1sc2nc(-c3ccco3)ccc2c1N,0,0.70525444,733 -291741,Cc1ccc(N2CCCCn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1,0,0.10488881,22883 -291763,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1,0,0.23850483,13675 -291764,Cc1[nH]nc(N=CC2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1,0,0.23850483,13676 -291769,Cc1cccc(-c2noc(CCC(=O)NCc3ccccc3)n2)c1,0,0.15291932,20148 -291773,COc1cccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)cc3)nc(C)c2=O)c1,0,0.5145787,2879 -291793,COc1cccc(CNn2cnnc2)c1OCc1ccccc1F,0,0.3308063,8273 -291804,COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1,0,0.23998158,13560 -291812,COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC,0,0.32525823,8522 -291817,Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1,0,0.4580663,4058 -291875,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccccc1,0,0.65920335,1081 -291876,Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(Cl)cc2)c1,1,0.9474537,22 -291885,CC[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O,0,0.7538434,463 -291888,CC(C)(C)c1ccc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c1,0,0.6792144,917 -291915,C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O,0,0.86492103,119 -291964,COc1ccccc1C1CC(=O)Oc2cc(C)c(Cl)cc21,0,0.67524546,952 -291973,COc1ccc(C2CC(=O)Oc3ccc(OC)cc32)cc1,0,0.58517134,1812 -291975,COc1ccc(C2/C=C\CC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccccc2F)cc1,0,0.4595898,4025 -291978,CC(=O)c1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1,0,0.7409863,531 -291981,CC(=O)c1ccc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1,0,0.13126968,21584 -292007,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1,1,0.95467883,12 -292013,COc1cc2oc(=O)cc(-c3ccc(-c4ccc(CO)cc4)cc3)c2c(OC)c1OC,0,0.7867577,330 -292019,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1,1,0.9525098,16 -292043,COc1cc(OC)c2c(-c3cccc(-c4ccc(OC)c(F)c4)c3)cc(=O)oc2c1,1,0.82371885,222 -292055,Cc1ccc(N)cc1C,0,0.31162295,9176 -292063,COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1,0,0.2643069,11905 -292089,Cc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1,0,0.68176395,900 -292090,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.23160677,14206 -292098,Cc1ccc(C(=O)NC(Cc2ccccc2C(F)(F)F)C(=O)O)cc1,0,0.1602586,19618 -292114,Brc1cc2c(cc1C1OCCCO1)OCO2,0,0.3369645,8026 -292141,CN(C)c1ncnc2c1ncn2-c1ccccc1,0,0.46354198,3936 -292144,CC1(CCOCc2ccccc2)NC(=O)NC1=O,0,0.13541889,21329 -292146,Cn1cnc2c(cnn2C)c1=N,0,0.22612436,14636 -292167,Fc1ccc(CSc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.2911805,10252 -292172,O=C(NNC(=O)c1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.26970682,11565 -292181,CC(O)(c1ccc(Cl)cc1)C(c1ccccc1)c1ccccn1,0,0.33629078,8045 -292196,CN1C(=O)CCC2(C)C1=CCC1C2CCC2(C)C1CCC2(C)O,0,0.23311093,14093 -292201,Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1,0,0.51625896,2850 -292234,CSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,0,0.5291487,2646 -292282,OCCCNc1ncnc2[nH]ncc12,0,0.28387505,10708 -292295,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,0.525382,2698 -292315,Cc1cc(C)c2c(c1C)C(=O)CCC2,0,0.27050596,11511 -292340,CC1CN(Cc2ccccc2)C(=O)NC1=O,0,0.18776883,17512 -292344,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2)cc1,0,0.24525306,13210 -292346,O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1,1,0.4863529,3437 -292364,O=[N+]([O-])c1ccc(NN=Cc2cccc3ccccc23)nc1,1,0.8363789,184 -292388,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.37644136,6482 -292391,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c1,0,0.17845118,18220 -292393,Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1,0,0.20929866,15888 -292416,N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.5592013,2170 -292449,O=C(c1ccc(Cl)cc1Cl)N1CCOCC1,0,0.1947308,16986 -292478,COC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1,0,0.63117117,1335 -292520,O=C1NC(=O)C2(CCCC2C(=O)O)N1,0,0.036523465,23973 -292532,CC(C)Cn1cnc2c(SCc3ccccc3Cl)nc(N)nc21,0,0.19084455,17302 -292546,CCCC1(CC)C(=O)NC(=O)N=C1N,0,0.22451206,14740 -292571,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]2CCC(=O)N2)[C@@H](O)[C@H]1O,0,0.21104172,15746 -292609,O=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1,0,0.7105563,702 -292631,CC1CN(C2CCCCC2)C(=O)NC1=O,0,0.14768742,20511 -292675,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1,0,0.3382635,7971 -292678,C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCCCC1,0,0.2273473,14537 -292693,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.5329552,2593 -292696,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.4669755,3852 -292701,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C,0,0.3054214,9485 -292718,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.24384357,13310 -292723,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCCn1ccnc1,0,0.106045276,22836 -292734,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.10373837,22927 -292742,CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.11109134,22611 -292786,COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1,0,0.4535844,4163 -292796,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.33127972,8262 -292828,COc1cc(C(=O)O/N=C2\CCCc3c2ccc(OC)c3[N+](=O)[O-])cc(OC)c1OC,0,0.7573751,448 -292830,COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC,1,0.8591013,129 -292849,CCNC(=S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.22027151,15075 -292850,COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC,0,0.6812651,904 -292859,Cc1ccc(-n2nnnc2C(=Cc2ccc(N(C)C)cc2)c2nnnn2-c2ccc(C)cc2)cc1,0,0.61685216,1478 -292867,COc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC,0,0.17172617,18755 -292871,Cc1ccc2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1,0,0.30475503,9520 -292882,CCOC(=O)c1c(O)cc(OC)cc1CCc1ccccc1,0,0.36118233,7043 -292899,CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0,0.26751423,11702 -292970,O=C(Cc1cccs1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.2454097,13198 -292988,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1O,0,0.2879343,10450 -292997,COc1ccc(OC)c(C(=O)N(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](CO)O3)O2)C(C(=O)NC(C)(C)C)c2ccc(-c3ccccc3)cc2)c1,0,0.17031367,18846 -293016,CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1ccc(Cl)cc1,0,0.35451868,7311 -293017,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C)cc1,0,0.20435676,16246 -293029,CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(CC)C1C,0,0.15989329,19658 -293036,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc2ccccc2c1,0,0.25038874,12829 -293037,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc2ccccc2c1,0,0.22464612,14724 -293050,CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(F)c(Cl)c1,0,0.1538316,20076 -293052,CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1CCc1ccccc1,0,0.1795885,18142 -293061,CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)c1ccccc1S2=O,0,0.37835276,6416 -293070,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.18619725,17628 -293095,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C,0,0.22144239,14991 -293103,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.18042983,18080 -293115,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.3670185,6827 -293118,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1,0,0.28470075,10650 -293139,CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.4734382,3704 -293201,Cc1ccsc1C1C=C(c2cccc(Br)c2)Nc2ncnn21,0,0.5601721,2150 -293233,CC(C)=C1C2C=CC1C(C(=O)Nc1cc(C)ccc1C)C2C(=O)O,0,0.34522447,7675 -293240,Cc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.124316044,21977 -293248,CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1,0,0.48990706,3360 -293270,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(C)[nH]c(=O)c32)c1,0,0.6700829,1003 -293276,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1,0,0.48687613,3427 -293285,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2,0,0.10217607,22987 -293294,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,1,0.08970259,23377 -293303,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.5029817,3096 -293308,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C,0,0.3468009,7611 -293318,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.22780187,14494 -293319,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.32666963,8449 -293320,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C,0,0.20933588,15884 -293332,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.10806156,22751 -293335,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.17252041,18679 -293338,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3,0,0.15683089,19867 -293351,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCc2ccccc2)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.21665487,15321 -293352,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.27277756,11376 -293365,COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1,0,0.7926341,309 -293367,COc1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3OC)sc2c1,0,0.81761795,236 -293374,Cc1nc(Nc2ncc3c(n2)CC(C)(C)CC3=O)nc2ccccc12,0,0.53073055,2623 -293376,COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12,0,0.88653773,84 -293401,CCCCCCCCNc1ccccc1S(=O)(=O)NCc1ccccc1,0,0.4187174,5158 -293410,CC(O)c1cccc(-c2ccc(CN3C[C@]4(CO)O[C@@H](CO)C[C@@H]4S3(=O)=O)cc2)c1,0,0.27588862,11191 -293422,COc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1OC,0,0.5226828,2742 -293425,O=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1Cc1ccccc1,0,0.28071815,10910 -293453,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1ccccc1,0,0.1761024,18423 -293467,CCCCNS(=O)(=O)CCNCc1ccco1,0,0.2845176,10662 -293469,COCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC,0,0.23848899,13677 -293476,CCCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O,0,0.40315092,5604 -293496,CCCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.22415431,14767 -293499,O=S(=O)(N[C@H](CO)c1ccccc1)c1ccc(Br)cc1F,0,0.2851719,10621 -293500,CC(C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1F,0,0.25141582,12771 -293524,COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2c1=O,0,0.5870604,1793 -293525,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21,0,0.72007036,651 -293526,O=C1c2ccccc2C(=O)N1Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1,0,0.36389664,6953 -293582,O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21,0,0.37829334,6420 -293593,O=C1c2ccccc2C(=O)N1CCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21,0,0.59174335,1744 -293612,CC(C)OCCCn1c(=NC(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21,0,0.9729416,5 -293650,COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC,0,0.9001314,63 -293662,COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.4878795,3398 -293670,Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.075740516,23692 -293676,CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2ccncc2)n1,0,0.40412375,5578 -293682,COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)n2)cc1,0,0.10821909,22742 -293689,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)c1,0,0.1471292,20561 -293694,COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4Br)CC3)n2)cc1,0,0.106732234,22803 -293707,COc1ccc(C2CC(c3cccc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,1,0.9385592,32 -293760,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,1,0.44902924,4289 -293763,CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.46119308,3992 -293782,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.2914944,10237 -293804,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,0,0.45611936,4100 -293816,CC(=O)Nc1ccc2c(c1)C(=Nc1ccccc1)c1ccccc1-2,0,0.7326486,570 -293826,CCC(=O)c1cccc(-c2ccccc2)c1CC,0,0.38220012,6292 -293862,Nc1ccc2c(=O)[nH][nH]c(=O)c2c1,0,0.48534772,3453 -293901,C/C(=N/Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1,0,0.61921287,1449 -293903,N#Cc1ccccc1NC(=O)C1SC(=Nc2ccccc2)C(c2nc3ccccc3s2)=C1N,1,0.90166557,61 -293959,CC=Cc1cc(OC)c2c(c1)C(C)C(c1ccc(O)c(OC)c1)O2,0,0.43447524,4689 -293989,CCC1(CC)SCCNC1=O,0,0.26707095,11727 -294001,NC(=S)c1ccc[n+]([O-])c1,0,0.28872067,10405 -294016,Cc1cnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1,0,0.6669739,1023 -294054,O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl,0,0.2636424,11953 -294060,O=[N+]([O-])c1cc2ccccc2nc1-c1ccccc1,0,0.6429734,1220 -294098,O=C1OC(c2cc(Br)c(O)c(Br)c2)c2ccccc21,0,0.69238025,820 -294106,CCOC1=CC(=O)OC(c2ccccc2)C1,0,0.24649346,13108 -294141,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(Cl)C(O)CC21C,0,0.16331686,19377 -294151,CCCC1OP(=O)(Nc2ccccc2)OCC1CC,0,0.5751733,1925 -294161,CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1,0,0.319934,8775 -294174,CCOc1ccc2c(S(=O)(=O)O)cccc2c1[N+](=O)[O-],0,0.5259372,2688 -294176,CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1,0,0.9043481,55 -294180,COc1ccccc1-n1cnnc1SCC(=O)Nc1nc(C)c(Cl)cc1Cl,0,0.33849198,7963 -294185,Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1,0,0.7146185,680 -294239,Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C,0,0.18465294,17742 -294243,Nc1nc2ccc(Cl)cc2o1,0,0.43521884,4673 -294244,COc1ccc2oc(N)nc2c1,0,0.37953687,6382 -294272,O=c1[nH]c2ccc(Br)cc2o1,0,0.27404273,11297 -294282,COC(=O)c1nc[nH]c1[N+](=O)[O-],0,0.37343243,6579 -294285,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.15955228,19686 -294295,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCCCC2)cc1,0,0.15323947,20119 -294313,O=C(C=Cc1ccccc1)Nc1ccccc1,0,0.6031649,1623 -294315,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],0,0.39789277,5775 -294321,Cc1cc(C)c(C(=O)c2ccccc2)c(C)c1,0,0.5083143,3002 -294326,CC(=O)OCC(=O)C1(O)CCC2C3CC(F)C4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.17730553,18310 -294340,COc1cc(N)c2ncccc2c1OC,0,0.6233473,1410 -294341,O=c1c2ccccc2oc2cc(Br)ccc12,0,0.6025383,1631 -294359,CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1,0,0.5189517,2806 -294361,CSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1,0,0.4167454,5215 -294373,COc1cc(N)c2ncccc2c1Cl,0,0.67146635,992 -294393,O=C(C=Cc1cccc(Cl)c1)c1ccccc1,1,0.8270024,211 -294427,OCCN1CCSC1=S,0,0.2716053,11449 -294436,Nc1ncncc1-c1ccccc1Cl,0,0.23667307,13811 -294461,CCOC(=O)c1ccccc1OC(=O)Oc1ccccc1C(=O)OCC,0,0.290326,10305 -294471,O=C(O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,0,0.18592875,17637 -294482,CC(=O)OCC=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C,0,0.42366895,4994 -294520,O=C1NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1,0,0.66345143,1052 -294521,O=C1NC(=O)C(=Cc2ccc(Cl)c(Cl)c2)S1,0,0.7297136,593 -294522,COc1ccc(C=C2NC(=S)NC2=O)cc1,0,0.6291063,1355 -294525,CC1(C)COC(c2cc3c(cc2Br)OCO3)OC1,0,0.39240962,5955 -294543,O=C1NC(=S)NC(=O)C1c1ccccc1,0,0.3406598,7886 -294547,COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16732708,19080 -294549,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1,0,0.17061366,18827 -294564,N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1nc(-c2cccs2)cs1,0,0.6091634,1563 -294573,COc1ccc(C2c3cc(OC)c(OC)cc3CC3C(=O)OCC32)cc1OC,0,0.5941972,1705 -294575,O=C(c1ccc(O)c(Br)c1)c1cc(Br)ccc1O,0,0.44994915,4268 -294577,CCCCNc1ncnc2[nH]ncc12,0,0.3102707,9235 -294584,Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1,0,0.48807833,3395 -294597,CC(=O)C(C(c1ccccc1)N1CCOCC1)N1CCOCC1,0,0.16254546,19450 -294641,O=[N+]([O-])c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.3937972,5909 -294659,CC(=O)Nc1ccc(/C=N/Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])cc1,0,0.5683191,2022 -294672,CCN(CC)CCNC(=O)C(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl,1,0.38542712,6175 -294681,Cn1cnc2nc(Cl)nc(Cl)c21,1,0.34983283,7502 -294689,CCn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21,0,0.14792912,20486 -294691,O=C1NC(=S)NC1=Cc1ccco1,0,0.5982238,1666 -294695,[O-]C(=C(C(=S)Nc1cccc2ccccc12)[n+]1cccc(CO)c1)c1ccc(Cl)s1,0,0.5883688,1782 -294714,CC12CCC(=O)CC1CCC1C2C(=O)CC2(C)C1CCC2(C)O,0,0.2558367,12467 -294720,CC(=O)Nc1ccc2ccccc2c1[N+](=O)[O-],0,0.422103,5056 -294726,COc1cc2[nH]c(O)c(C=O)c2cc1OC,0,0.520505,2770 -294733,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1,0,0.23464863,13962 -294737,Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1,0,0.6324094,1320 -294794,COC(=O)C/C=C/N(Cc1ccccc1OC)S(=O)(=O)CCl,0,0.72536045,617 -294818,CC(C)(C)S(=O)(=O)N1C[C@H]2C(=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]1CCO,0,0.18315488,17867 -294820,CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@H]1CCO,0,0.16439861,19307 -294822,C=C(C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO)c1ccccc1,0,0.19390488,17046 -294825,C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO,0,0.11206888,22581 -294828,COC(=O)c1ccc2c(c1C(=O)OC)CN(S(=O)(=O)C(C)(C)C)[C@H]2CCO,0,0.16033624,19608 -294841,CC(C)(C)S(=O)N1Cc2cc(CO)cc(CCO)c2[C@H]1CCO,0,0.15061507,20315 -294861,C[C@H]1CN(S(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1,0,0.1277036,21798 -294865,CCOC(=O)c1cnc(N)nc1-c1ccccc1,0,0.33536804,8082 -294869,CCOC(=O)CNC(=O)C1(NC(=O)CNC(=O)OCc2ccccc2)CCCC1,0,0.19198565,17207 -294876,CCC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.5250139,2705 -294894,Nc1ccccc1C=C1Cc2ccccc2C1=O,0,0.6888985,844 -294913,CCCCC1CC(=O)NC1(C(=O)OCC)C(=O)OCC,0,0.12477822,21957 -294926,CN(C)c1ccc(C=NN2CCCCCC2)cc1,0,0.25190488,12740 -294930,O=C1Nc2ccc(C(=O)O)c(O)c2C1=O,0,0.1835885,17839 -294940,C(=NN1CCCCCC1)c1c[nH]c2ccccc12,0,0.40167147,5652 -294951,COC(=O)c1ccc(Cn2cnc3c(Cl)ncnc32)cc1,0,0.4654074,3886 -294955,c1ccc(-c2ccncn2)cc1,0,0.27558818,11213 -294956,ClCCN(CCCl)c1ccc(C2=NCCc3ccccc32)cc1,0,0.8122253,250 -294961,CCOC(=O)C(Cc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)=NO,0,0.28480518,10644 -294962,CC1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.4827976,3517 -294964,CC(C)CC1(C)CNC(=O)NC1,0,0.15181062,20227 -294967,CCOC1=NC(=C(c2ccccc2)c2ccccc2)OC1=O,0,0.3873598,6119 -294991,CCC1(CC)SC(N)=NC1=O,0,0.2518335,12747 -295011,CC(=O)OCC(=O)C1(O)CCC2C3CC(F)C4=CC(=O)CCC4(C)C3C(=O)CC21C,0,0.07348576,23734 -295020,Cc1cc(-c2ccc([N+](=O)[O-])cc2)cc(C)n1,0,0.41256508,5324 -295030,Cc1ccccc1OCC(O)COc1ccccc1C,0,0.37626046,6494 -295051,CC(=O)N1CCc2ccc([N+](=O)[O-])cc21,0,0.33286282,8197 -295055,Cc1ccc(Nc2ncnc(Cl)c2N)cc1,0,0.4992772,3175 -295071,O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1,0,0.41731137,5196 -295087,S=P1(Oc2ccccc2)Nc2ccccc2N1,0,0.30637032,9433 -295118,O=CNc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2,0,0.7583568,440 -295129,CN(C)c1ccc(CSc2ccccc2)cc1,0,0.3008725,9737 -295154,Cc1ccccc1-c1nnc(-c2cccc3ccccc23)o1,0,0.6905947,830 -295167,CC(=O)Nc1cc2c(cc1Br)-c1ccccc1C2,0,0.5271589,2676 -295188,OC(CSc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.22064643,15047 -295192,Cc1cccc(N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)c1,0,0.40594125,5520 -295247,O=[N+]([O-])c1cc(F)cc(F)c1Nc1cc(F)cc(F)c1,0,0.4787383,3602 -295268,Cc1ccc(CCNc2ncnc(Cl)c2N)cc1,0,0.55483764,2241 -295276,Cc1cccc(OCc2ccccc2)n1,0,0.26297975,12000 -295278,Cc1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1,0,0.39091787,6009 -295298,Nc1ccccc1-c1ccc(Cl)cc1,0,0.4663618,3863 -295304,Cn1c(N)cc(=O)n(C)c1=S,0,0.13081898,21614 -295306,CCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.1475632,20527 -295311,N#CCCN1CCN(CCC#N)c2ccccc21,0,0.23047154,14281 -295317,Cn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O,0,0.10625346,22821 -295333,CC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1,0,0.24229924,13410 -295358,COC(=O)CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1,0,0.21148804,15712 -295380,NC(=O)C1C2CCC(C2)C1C(N)=O,0,0.25022963,12841 -295428,O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2,0,0.6280809,1363 -295433,CC1(C)COC(c2cccc([N+](=O)[O-])c2)OC1,0,0.24786538,13018 -295443,CC1CN(Cc2ccccc2)C(=S)NC1=O,0,0.19209142,17199 -295448,Cc1cn(CC(C)C)c(=O)n(-c2ccccc2)c1=O,0,0.24799003,13007 -295497,CC(C)c1ccc(C2OCC(C)([N+](=O)[O-])CO2)cc1,0,0.22957836,14341 -295518,O=C1NCC(Nc2ccccc2Cl)C(=O)N1,0,0.2285243,14436 -295519,Cc1ccc(NC2CNC(=O)NC2=O)cc1C,0,0.28406775,10697 -295525,CC12CCC(=O)C=C1CC(O)C1C2CCC2(C)C1CCC2(C)O,0,0.4009247,5675 -295553,O=C(O)C1(Nc2ccccc2Cl)CCCC1,0,0.18737827,17541 -295562,Cc1cc(N)ncc1[N+](=O)[O-],0,0.34367743,7754 -295602,O=[N+]([O-])c1[nH]cnc1Br,0,0.35295114,7367 -295604,Cn1cnc2nc[nH]c2c1=S,0,0.25834003,12280 -295611,COc1ccc(O)c(C(=O)CC(=O)c2ccncc2)c1,0,0.3731473,6597 -295617,CC1CN=C(c2ccccc2)O1,0,0.1483095,20463 -295623,O=C(C=Cc1cccs1)c1cccs1,0,0.7116159,696 -295643,O=c1oc(-c2ccccc2)c(-c2ccccc2)c2ccccc12,0,0.74481344,515 -295650,Cn1nc(C#N)c(=O)[nH]c1=O,0,0.17306805,18642 -295677,O=CN1CCN(C=O)C(O)C1O,0,0.48496732,3466 -295679,Oc1cc(O)c(CN2CCOCC2)cc1CN1CCOCC1,0,0.27809426,11046 -295698,O=C1OC(c2ccccc2)Sc2ccccc21,0,0.48064065,3560 -295719,CCS(=O)(=O)CCSP(=O)(OC)OC,0,0.32620445,8476 -295722,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0,0.28433514,10678 -295724,O=C(CC(=O)c1ccccc1)c1ccccc1,0,0.49783668,3199 -295740,CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Br)c3)C[C@@H]21,0,0.17796303,18266 -295748,CCOC(=O)N1CCC2CC1c1cc(-c3cccc(OC)c3)ccc12,0,0.24043585,13530 -295752,C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br,0,0.17568481,18463 -295965,CCCCN1C=C(C(=O)OCC)C(=O)CC1,0,0.15258357,20171 -295994,Cn1ncc(=S)[nH]c1=S,0,0.23726031,13763 -295997,Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccccc2)cc1,0,0.56169164,2130 -296001,Cc1cccc(Nc2c(O)nc[nH]c2=O)c1,0,0.40817946,5460 -296011,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,0,0.32380286,8582 -296016,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1,0,0.39889103,5739 -296033,OCC(O)C1OC(c2ccco2)OC(CO)C1O,0,0.49972227,3162 -296034,CSc1nc(O)c(Nc2ccccc2)c(=O)[nH]1,0,0.3261167,8482 -296060,O=c1[nH]cnc(O)c1Nc1cccc(Cl)c1,0,0.41706797,5206 -296067,C=CCc1cc(CN2CC(C)OC(C)C2)c(O)c(OC)c1,0,0.34103137,7869 -296078,CC1CCCCN1N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.1639421,19337 -296105,CC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C,0,0.30563387,9471 -296106,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0.23006594,14312 -296173,CC(C)OC(=O)C1OC1(C)c1ccccc1,0,0.28480077,10647 -296187,CCOC(=O)N1CC(C)N(C(=S)Nc2ccccc2)CC1C,0,0.3044448,9533 -296190,CC1(C2CCCC2)NC(=O)NC1=O,0,0.1293555,21709 -296198,O=[N+]([O-])c1ccccc1Nc1ccccc1[N+](=O)[O-],0,0.4927177,3299 -296200,CCC(=O)N(c1ccccc1)C1CCCCC1,0,0.18902922,17420 -296204,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1Cl,0,0.67318064,977 -296215,CC(=O)N1CCN(C(C)=O)c2ccccc21,0,0.22926219,14367 -296221,Nc1cc2c(cc1Cl)-c1ccccc1C2,0,0.57975227,1877 -296247,COc1ccc(C(=O)C2CC2)cc1,0,0.29432932,10088 -296260,CCOC(=O)Nc1cc(NC(=O)OCC)ncn1,0,0.21819982,15213 -296266,CCOc1ccccc1C=NNC(=O)C1CC1,0,0.42195764,5060 -296275,COc1c(NC=O)c2c(c([N+](=O)[O-])c1OC)C(=O)OC2,0,0.66529274,1032 -296283,CCNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.38646138,6150 -296296,CC(=O)Nc1cc2c(cc1Cl)-c1ccc(F)cc1C2O,0,0.49478847,3255 -296305,Cc1nc2cc(C)c(C)cc2o1,0,0.43769693,4596 -296312,CCOC(=O)c1nn(C)c2[nH]c(=O)n(C)c(=O)c12,0,0.24260086,13393 -296320,O=C(O)c1ccc(Cn2cnc3c(=S)nc[nH]c32)cc1,0,0.17290899,18650 -296324,CC(=O)N(c1ccccc1)C1CCNCC1,0,0.22856031,14432 -296333,O=[N+]([O-])c1cccc(C=NNc2ccccc2)c1,0,0.36061448,7070 -296352,O=C(c1ccccc1)c1ccc[nH]1,0,0.36885265,6754 -296354,Oc1cccnc1CN1CCCCC1,0,0.20775697,15990 -296361,O=[N+]([O-])c1ccc(NN=Cc2cccc([N+](=O)[O-])c2)cc1,0,0.5217902,2756 -296389,CC(=O)C1C(C)CC2C3CCC4CC(=O)CCC4(C)C3CCC21C,0,0.3590833,7123 -296408,CC(C)(C)NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.13672398,21239 -296412,O=C(O)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1,0,0.08057491,23591 -296418,Cc1cccc2nnc(-c3ccccc3)n12,0,0.2861073,10562 -296424,CC1C(C)N(C(=O)CCl)c2ccccc2N1C(=O)CCl,1,0.69665086,789 -296442,CN1OC[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3)[C@H](c3cccc(Oc4ccccc4)c3)C[C@@H]21,0,0.45591137,4108 -296478,Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3C2C#N)cc1,0,0.56470513,2082 -296523,CC(C)(C)C(=O)N1CCC2CC1c1cc(Cl)ccc12,0,0.21037261,15798 -296526,COc1ccc(CN2CCC3CC2c2cc(Cl)ccc23)cc1,0,0.4374768,4604 -296532,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3C(CN2)CON3C)c1,0,0.22470433,14721 -296540,CN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21,0,0.43976182,4541 -296543,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)S(=O)(=O)c1ccccc1,0,0.39746746,5791 -296552,CCCCC[C@@H](/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O)OC(C)=O,0,0.25880492,12255 -296572,COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC,0,0.17894846,18185 -296589,Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.3767554,6466 -296616,CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,1,0.943801,26 -296618,COC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2,1,0.7368198,557 -296621,COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC,1,0.93058926,40 -296622,CCCCCCCCCCCCCC(=O)NO,0,0.36051884,7073 -296627,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1,0,0.30858293,9324 -296629,CC(N)C(=O)NC(CO)C(O)C(N)C=O,0,0.3005353,9755 -296643,C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)/C=C/C(O)CCCC(C)C/C=C/C3C1O,1,0.90244216,59 -296679,CC1=CC(=O)[C@@H](O)[C@@H](c2ccccc2Br)N1C,0,0.26547894,11841 -296684,C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1Br,0,0.4288521,4848 -296693,O=[N+]([O-])c1cccc(COc2ccc(CN3CCCC3)cc2)c1,0,0.34275153,7792 -296703,O=[N+]([O-])c1ccc(COc2cccc(CN3CCOCC3)c2)cc1,0,0.23723927,13764 -296759,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1,0,0.24970554,12882 -296773,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,0,0.18234827,17929 -296789,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1,0,0.4590119,4040 -296790,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C1=S,0,0.22624058,14623 -296793,CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCCC3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1,0,0.53686947,2536 -296795,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1,0,0.62894535,1357 -296842,Oc1cccc(C=NNc2ccccn2)c1,0,0.5248729,2707 -296844,O=C(CN1C(=O)c2ccccc2C1=O)NC(Cc1ccccc1)C(=O)O,0,0.10180139,23002 -296857,COC(=O)[C@@H](NCc1ccc(OC)c(B(O)O)c1)C(C)C,0,0.18181087,17978 -296893,O=C1/C(=C\c2ccc(O)cc2)CCC1CNc1ccc(Cl)cc1,1,0.67647237,940 -296941,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O,1,0.78828275,322 -296949,Cc1cc([N+](=O)[O-])c(=O)[nH]c1C,0,0.26650733,11764 -296967,CC(=Nc1ccccc1)C1=C(O)C(Cc2ccccc2)NC1=O,1,0.29105243,10260 -296999,N#C/C(=C\c1ccc(N(CCBr)CCBr)cc1)C(N)=O,1,0.3946688,5885 -297000,Cc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2O)c1C,0,0.45389795,4154 -297035,CCOC(=O)n1cnc2nc(N)nc(SC)c21,0,0.21832925,15208 -297048,COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3C(O)CC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1,0.8652879,117 -297049,CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O,1,0.44637275,4366 -297052,Cc1[nH]nc(C(=O)NN=Cc2ccccc2Cl)c1N=NN(C)C,1,0.6116522,1537 -297071,CCN(CC)c1ccc(C2NC(=O)c3ccccc3N2)cc1,1,0.8268187,212 -297078,CCOP(=O)(Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2)OCC,0,0.60864526,1567 -297103,O=C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.23864628,13660 -297105,NC(=S)NN=C1CCCCCCCC1,0,0.36616227,6865 -297111,COc1cccc(C=NNc2nnc(NN=Cc3cccc(OC)c3OC)c3ccccc23)c1OC,0,0.84515345,157 -297122,CNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC,1,0.5062185,3042 -297135,CC(=O)O[C@H]1C[C@@H]2OC3C=C(C)CCC3(C)[C@@]1(C)[C@@]21CO1,1,0.24004257,13556 -297138,CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,1,0.82957995,203 -297169,COCCCNP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.37667018,6470 -297234,COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)ccc1OC(C)=O,1,0.82917506,205 -297241,COC1C(CO)OC(n2cnc3c(=S)nc(N)[nH]c32)C1O,0,0.38134468,6326 -297242,COc1ccc(OC)c2cc3ccccc3cc12,0,0.67714125,937 -297249,CCOC(=O)Nc1ccc(OC(=O)Oc2ccc(NC(=O)OCC)cc2)cc1,0,0.22140041,14993 -297286,Cc1ccc(NC(=O)N(O)C2CCCCC2C#N)cc1,0,0.29996675,9790 -297290,CC(NC1=CC(=O)c2cccnc2C1=O)C(O)c1ccccc1,1,0.6896991,835 -297330,Cc1ccc2sc(C)cc(=O)c2c1,0,0.42323476,5009 -297352,C=CS(=O)(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12,1,0.61504805,1499 -297357,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N,1,0.72823924,602 -297363,O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2,1,0.66891056,1007 -297380,CC(C)C1(c2ccsc2)NC(=O)NC1=O,0,0.11078873,22626 -297393,O=P1(N(CCCl)CCCl)OCCCN1CCCl,0,0.30041248,9766 -297406,CC(=O)C1CCC2C3C(N4CC4)CC4=CC(=O)CCC4(C)C3CCC12C,0,0.32097587,8726 -297422,O=C(C=Cc1cccs1)c1ccccc1,0,0.74564445,508 -297423,CC(=O)Nc1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1,0,0.3146765,9037 -297426,c1ccc(CN2CCOCC2)nc1,0,0.21015084,15817 -297430,OC(COc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,0,0.24417746,13286 -297435,Cc1cccc(N2CCC3(CC2)C(=O)NC(=O)NC3=O)c1,0,0.36142376,7035 -297436,CC(=O)Nc1ccc(S(=O)(=O)NC2(c3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.3991464,5728 -297454,CCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C,0,0.1666819,19134 -297491,CC(C)CN1CCC(CN2CCNC(=O)C2=O)CC1,0,0.18800226,17495 -297518,O=C(Nc1ccn(CCCNCc2ccccc2)c(=O)n1)OCc1ccccc1,0,0.2692072,11590 -297545,COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC,0,0.5570841,2216 -297582,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cc(Br)ccc3OCc3ccccc3)[C@@H](O)[C@H]2O)n1,0,0.15527205,19981 -297615,Cc1cc(=O)oc2c(O)c(O)ccc12,0,0.55286473,2273 -297623,CSCCC(NC=O)C(=O)NC(C)C(=O)O,0,0.24368356,13322 -297625,C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,0,0.5105311,2961 -297639,O=C(O)CCCOc1ccc(Cl)cc1Cl,0,0.21055447,15783 -297642,CCCCN1CC(=O)N2[C@@H]3c4cc(OC)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O,0,0.12641323,21868 -297671,O=C1c2ccccc2C(=O)N1c1ccccc1,0,0.39764586,5785 -297675,O=C(Oc1cccc2ccccc12)c1ccccc1,0,0.46648896,3862 -297683,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,0,0.49901727,3179 -297685,CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O,0,0.34670386,7616 -297701,CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C,0,0.3152058,9010 -297707,CCOC(=O)c1c(C)cc(O)cc1O,0,0.32342976,8597 -297710,CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,0,0.3079059,9358 -297714,Clc1ccccc1C=NNc1ccccn1,0,0.59506506,1694 -297717,CCN(CC)CCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C,0,0.086950116,23442 -297727,Oc1ccccc1-c1nnco1,0,0.24152401,13469 -297734,COC(=O)C1CC(O)C(O)C(O)C1,0,0.36261013,7003 -297750,O=C(CC(O)c1ccccc1)Nc1ccccn1,0,0.27761683,11078 -297768,O=CNC1(c2ccccc2)CCCCC1,0,0.4788258,3596 -297772,CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0,0.3747396,6544 -297779,Nc1nc(=O)n(C2CCCO2)cc1Br,0,0.23305884,14098 -297789,COC(=O)c1cc(C)c(C)cc1NC1OC(CO)C(O)C1O,0,0.44339463,4451 -297821,CN1CCc2cc3c(cc2C1)OCO3,0,0.30431145,9539 -297831,Nc1cccc2[nH]c(=O)c3ccccc3c12,0,0.63385606,1300 -297840,O=[N+]([O-])c1ccc(SNc2ccccc2)c([N+](=O)[O-])c1,0,0.6278664,1369 -297856,CC1([N+](=O)[O-])COP(=O)(Nc2ccccc2F)OC1,0,0.2422263,13416 -297860,CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1,0,0.19902503,16696 -297879,CCOC(=O)c1cocc1C(=O)O,0,0.11513529,22450 -297896,O=C(O)C1(Br)CC12c1ccccc1-c1ccccc12,0,0.42777964,4882 -298005,Oc1ccccc1C=NN=Cc1ccccc1Cl,0,0.5836559,1835 -298037,CSc1ccccc1NP1(=O)OCC(C)([N+](=O)[O-])CO1,0,0.27562302,11210 -298058,Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1,0,0.8026369,280 -298063,O=C(O)c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,0,0.6749593,957 -298076,C=CCC1(CCCCC)C(=O)NC(=S)NC1=O,0,0.19304413,17119 -298100,Cc1cc(CCNC=O)c(C)c2c1sc1ccccc12,0,0.6830689,892 -298104,O=C(Nc1c(Br)cc2c(c1Br)Cc1ccccc1-2)C(Cl)Cl,0,0.70023227,765 -298147,CC12CC3CC1C(C(=O)O2)C3C(=O)O,0,0.26885754,11624 -298159,O=[N+]([O-])c1ccc(CS(=O)Cc2ccccc2)cc1,0,0.3136336,9090 -298246,O=S(=O)(NC(CO)Cc1ccccc1)c1cc(Cl)ccc1F,0,0.29055765,10289 -298254,COc1ccccc1CNS(=O)(=O)CCNCCc1ccccc1,0,0.25112262,12786 -298259,CCCCCCCCNS(=O)(=O)CCNCc1ccc(OC)cc1,0,0.18744856,17538 -298275,CCCCNCCS(=O)(=O)NCc1ccccc1,0,0.31102696,9202 -298276,CCCCNCCS(=O)(=O)NCc1ccccc1OC,0,0.22045511,15063 -298291,CC(C)C[C@@H](CO)NS(=O)(=O)c1c(F)cccc1F,0,0.24619627,13133 -298294,COc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1,0,0.318647,8835 -298303,O=C(Cn1cc(COc2c(F)c(F)cc(F)c2F)nn1)c1ccc(O)cc1,0,0.2864784,10536 -298306,O=C(Cn1cc(COc2ccc(Br)cc2)nn1)c1ccc(O)cc1,0,0.36249787,7011 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/metrics.json b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/metrics.json deleted file mode 100644 index 539863288a7cc398123035f68aba463791c3e880..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/metrics.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:a058da23366da39a7e42b1eb71de3ccec384447771a36e78c2302fa82acb5299 -size 1562 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/predictions.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/predictions.csv deleted file mode 100644 index cd0f449c43a3abdc083d550aacd1c843300f5408..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/fold_9/predictions.csv +++ /dev/null @@ -1,23637 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -30,Nc1c2c(nc3ccccc13)CCCC2,0,0.3879745,5839 -47,O=c1[nH]cnc2[nH]ncc12,0,0.25301716,12332 -86,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0.17808698,17743 -88,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0.17808698,17744 -99,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0.27848077,10677 -109,CN=C(NC#N)NCCSCc1nc[nH]c1C,0,0.19324975,16614 -121,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0,0.505365,2994 -147,CN(C)CCOC(c1ccccc1)c1ccccc1,0,0.32608005,8216 -160,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,0,0.32768396,8127 -175,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0,0.34340096,7434 -188,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0,0.24154978,13144 -224,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0,0.3153745,8708 -226,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.21209547,15242 -227,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0,0.21209547,15243 -230,Nc1c2c(nc3ccccc13)CCCC2O,0,0.40080598,5419 -245,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0,0.26703992,11381 -257,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0.4063984,5257 -282,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0,0.6038868,1567 -285,CNC1(C)C2CCC(C2)C1(C)C,0,0.36972097,6467 -291,CNCCCC12CCC(c3ccccc31)c1ccccc12,0,0.36094022,6766 -307,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,0.26851037,11289 -310,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0,0.5419332,2400 -323,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0,0.5715299,1963 -331,NCC(O)c1ccc(O)cc1,0,0.29084828,9955 -337,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,0.4978867,3112 -360,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0,0.1901129,16854 -366,CCC1(c2ccccc2)C(=O)NCNC1=O,0,0.25696087,12065 -382,CCN(CC)CCNC(=O)c1ccc(N)cc1,0,0.29295713,9843 -385,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0,0.161233,18947 -396,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0,0.25427482,12245 -404,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0,0.17716718,17807 -412,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0,0.17172402,18190 -426,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,0,0.26071194,11804 -436,NCCS(=O)(=O)O,0,0.34839767,7245 -441,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.25321832,12320 -468,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0,0.46447182,3726 -482,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0,0.45442778,3967 -491,Cc1cccc(C)c1NC1=NCCCS1,0,0.2632514,11653 -496,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0,0.11670269,21862 -497,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,0,0.37284172,6350 -519,Cc1cccc(Nc2ccccc2C(=O)O)c1C,0,0.1805214,17561 -530,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2901499,9983 -560,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,0,0.34136286,7528 -564,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.25100684,12479 -571,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.24873553,12647 -572,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0,0.24873553,12648 -575,c1ccc2[nH]c(-c3cscn3)nc2c1,0,0.41974303,4878 -585,Cc1ncc([N+](=O)[O-])n1CCO,0,0.26725426,11367 -588,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0.121767715,21576 -597,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.67683554,878 -612,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0.2965384,9676 -616,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0,0.3058276,9180 -623,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0,0.22649997,14214 -636,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0,0.23818329,13351 -637,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0,0.19488116,16479 -665,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0,0.3482592,7252 -673,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0,0.47216824,3561 -691,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0,0.5523825,2219 -693,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,0,0.16249879,18849 -716,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0.15749395,19219 -743,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.11605172,21895 -749,OCC(O)CN1CCN(c2ccccc2)CC1,0,0.2805802,10561 -753,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1,0.7388828,528 -776,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0,0.3013256,9426 -795,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.29798055,9600 -806,COC(=O)c1cncn1C(C)c1ccccc1,0,0.2240199,14378 -813,CC(C)(C)CC(C)(C)c1ccc(O)cc1,0,0.35316065,7047 -816,CC(C)(CO)C(O)C(=O)NCCCC(=O)[O-],0,0.2032129,15860 -825,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.12274389,21521 -858,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0.28733897,10145 -863,CC[N+](C)(C)c1cccc(O)c1,0,0.24023043,13242 -864,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0,0.13135208,21040 -872,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0,0.56944066,1995 -874,COc1nc(C)nc(Cl)c1NC1=NCCN1,0,0.4519348,4036 -877,CCO/C([O-])=N/c1c[n+](N2CCOCC2)no1,0,0.3141009,8782 -889,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0,0.39186046,5712 -893,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0,0.6016403,1592 -927,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0,0.23563606,13547 -935,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0,0.49099752,3240 -937,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2,0,0.26688763,11391 -944,C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1,0,0.26720652,11371 -974,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.250326,12534 -977,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0,0.3925404,5698 -980,CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0,0.33998474,7582 -988,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0,0.5939116,1693 -1002,CN1C(=O)C[C@H](c2ccccc2)C1=O,0,0.14769402,19953 -1023,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0,0.24120547,13166 -1026,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0,0.28568012,10238 -1035,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0,0.34351018,7429 -1045,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,0,0.34618178,7324 -1055,NCc1ccc(S(N)(=O)=O)cc1,0,0.29872817,9558 -1058,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.34909013,7212 -1059,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0,0.2160253,14986 -1062,CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.2545321,12221 -1078,c1ccc2c(c1)CCC[C@@H]2C1=NCCN1,0,0.25214195,12394 -1091,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0.26933113,11247 -1096,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,0,0.30383784,9280 -1109,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.15053084,19758 -1151,O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1,0,0.29829028,9585 -1157,N[C@H]1C[C@H]1c1ccccc1,0,0.30695966,9114 -1172,CCCCOc1ccc(CC(=O)NO)cc1,0,0.29150528,9921 -1173,CCCCOc1ccc(CC(=O)NO)cc1,0,0.29150528,9922 -1178,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,0.25255188,12362 -1190,N=C(N=C(N)N)N1CCOCC1,0,0.28018555,10587 -1194,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,0,0.22810669,14097 -1198,O=P1(NCCCl)OCCCN1CCCl,0,0.2843812,10334 -1227,C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0,0.5001711,3075 -1246,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,0,0.62035143,1380 -1278,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0,0.41629353,4969 -1279,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0,0.41629353,4970 -1287,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0,0.20736206,15574 -1294,C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,0,0.49814114,3110 -1311,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0,0.22575706,14258 -1324,CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,0,0.25474206,12199 -1388,COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC,0,0.31694612,8632 -1397,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21,0,0.1626802,18835 -1402,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0,0.12815095,21204 -1452,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2,0,0.16792318,18459 -1489,CC(N)C12CC3CC(CC(C3)C1)C2,0,0.3636196,6672 -1576,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0,0.2567848,12075 -1577,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0,0.2567848,12076 -1601,CC(C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1,0,0.23531933,13582 -1621,Cc1[nH]c2ccccc2c1Cc1nnc(SCCC#N)o1,0,0.23574312,13537 -1637,CCOC(=O)C1=NN(c2ccc(OC)cc2)C(c2ccccc2)CC1=O,0,0.4929059,3201 -1647,Cc1ccc(OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1,0,0.40583092,5277 -1650,COC(=O)C1C(O)=CC(=O)CC1C,0,0.27932966,10630 -1681,O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccccc2)CC1,0,0.3211317,8430 -1687,CCn1nc(C)c(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Br)c2)c1C,0,0.5361887,2505 -1688,CCn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.3235966,8321 -1694,C/C(=N/NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,0,0.598361,1645 -1716,CC(C)(C)C1CCC2(CC1)C(Nc1cccc(C(F)(F)F)c1)=NC(=S)N2CC#N,0,0.19019003,16850 -1721,CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O,1,0.7296892,565 -1728,CCC(C)OC(=O)C1=C(C)O[C@]23OC(N)=C(C#N)[C@]12C(=O)c1ccccc13,0,0.44740215,4143 -1755,CCCOC(=O)CCCC[C@H]1SC[C@@H](NC(=O)OC)[C@H]1NC(=O)OC,0,0.0667957,23457 -1781,COc1ccccc1C(=O)NCc1ccccc1,0,0.19876358,16178 -1791,Nc1nc(SCc2ccc(Cl)cc2Cl)ns1,0,0.29218104,9883 -1807,Fc1ccc(-c2nnc(-n3nnc4ccccc43)c3ccccc23)cc1,0,0.4780737,3450 -1808,O=C(C1CCCO1)N1CCN(c2ccc(F)cc2)CC1,0,0.19480959,16490 -1810,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1[N+](=O)[O-],0,0.56724507,2019 -1836,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1,0,0.15340365,19546 -1847,CCCn1c(Nc2ccccc2C)nc2ccccc21,0,0.46157548,3807 -1850,CC1=NN(/C(=N\c2nnc(C)s2)Nc2ccc(C)cc2)[C@H](c2ccc(C)cc2)S1,0,0.44611168,4175 -1859,CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1ccco1,0,0.12612575,21325 -1878,O=C1C2CC=CCC2C(=O)N1CNc1ccccc1,0,0.15864749,19125 -1881,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1nn(C)cc1Cl,0,0.5750258,1917 -1883,CCCNC(=O)c1cccc(COCC(F)(F)F)c1,0,0.21886283,14756 -1889,CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.23541144,13572 -1907,Clc1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.37447613,6288 -1920,CC(C)NC(=O)CN1C(=O)C(=O)c2ccccc21,0,0.33909857,7622 -1925,CC(=O)c1cnc(N(C)C)s1,0,0.325328,8248 -1926,CCOc1ccc(N2Nc3n[nH]c(N)c3N2)cc1,0,0.4251708,4744 -1943,CCCCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.29928178,9520 -1948,CCOc1ccc(N=C(NC#N)SCC)cc1,0,0.27252114,11029 -1953,Cc1nn(C)cc1/C=C1/CC2C3CC=C4CC(O)CCC4(C)C3CCC2(C)C1=O,0,0.49250177,3212 -1956,Cc1nn(C)c(C)c1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0,0.44980067,4086 -1963,CCOC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1Cl)C(F)(F)F,0,0.27292347,10995 -1975,Cc1c(N2C(=O)c3ccc(F)cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.26895633,11271 -1981,C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)c1ccccc1Cl,0,0.24689293,12780 -1983,CC(C)OC(=O)CC12CN3CN(C1)CC(CC(=O)OC(C)C)(C3)C2=O,0,0.11579957,21908 -1994,c1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.32024476,8480 -1996,CC1CN/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)N1,0,0.5149452,2848 -2029,CCOC(=O)C(O)(CC(=O)c1ccc(OC)cc1)C(F)(F)F,0,0.2300127,13955 -2033,Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,0,0.37106258,6418 -2037,CC1=C(C(=O)OC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,0,0.3158133,8685 -2049,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2ccc3cc([N+](=O)[O-])ccc32)OC[C@@H]1OC(C)=O,0,0.1660455,18587 -2056,CCn1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.28079766,10550 -2067,Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1,0,0.66849387,943 -2073,CCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.2650308,11524 -2076,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(F)c1,0,0.3011006,9435 -2077,CCOc1cc(/C=N\O)cc(Cl)c1OCC,0,0.5834614,1814 -2119,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.21987851,14677 -2128,Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1,0,0.3362676,7736 -2136,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0,0.36486667,6625 -2157,COC(=O)c1c(C)cc(O)c(C)c1O,0,0.48175505,3384 -2212,Cc1ccc(C)c(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1,0,0.6447294,1151 -2220,COc1ccc(OC)c(S(=O)(=O)n2ccnc2C)c1,0,0.30821893,9052 -2223,COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl,0,0.13582163,20724 -2243,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,0,0.37042898,6437 -2255,COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1,0,0.4969963,3130 -2264,O=C(O)CCCCCNS(=O)(=O)c1cccc2nsnc12,0,0.11903476,21723 -2285,COc1ccc(N(C)C2=NS(=O)(=O)c3ccccc32)cc1,1,0.54123807,2418 -2298,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)c1C#N,0,0.4101891,5148 -2305,O=C(O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.09583369,22794 -2308,O=C(O)CSc1c[nH]c2ccccc12,0,0.098665334,22692 -2310,Oc1ccc(Cl)cc1-c1cc(-c2cccc(Br)c2)n[nH]1,0,0.6879651,790 -2312,COCCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc2c1=O,0,0.48084632,3395 -2315,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,0,0.3284637,8085 -2338,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.43107852,4592 -2340,Cc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.27147675,11100 -2343,CC(C)Nc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0,0.3348851,7797 -2352,CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1990607,16152 -2384,C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1,0,0.08856405,23014 -2385,CCOc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0.28705585,10166 -2386,CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C,0,0.17189567,18177 -2389,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)cc12,0,0.44168562,4290 -2397,O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,0,0.22666968,14200 -2400,O=C(O)CSCNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.1292691,21145 -2418,CCCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,0,0.24547191,12875 -2421,CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)ccc12,0,0.42213118,4816 -2434,CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1,0,0.28473622,10311 -2436,CCCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,0,0.28558588,10245 -2440,CC(C)COc1ccc(C(=O)N2CCCC2C(=O)O)cc1,0,0.21839386,14787 -2449,COc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1,0,0.14744133,19969 -2459,COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC,0,0.26896805,11270 -2463,O=C(O)CNS(=O)(=O)c1cccc2nsnc12,0,0.100403935,22621 -2474,COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1,0,0.45588607,3933 -2482,O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09988999,22640 -2498,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccccc1,0,0.29063743,9962 -2502,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.36751682,6539 -2503,Cc1nnc(C)n1/N=C/c1ccc(C(=O)O)cc1,0,0.13204533,20985 -2507,CC(=NCc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.52697426,2654 -2515,CN1CCN(S(=O)(=O)c2ccc(Br)c3nsnc23)CC1,0,0.15405819,19501 -2527,O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17386311,18055 -2567,COCCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1,0,0.15668944,19287 -2570,CN(C)c1ccc(NC(=O)N2CCOCC2)cc1,0,0.19212636,16693 -2574,CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1,0,0.19721833,16301 -2576,Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.404917,5303 -2594,CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.14875537,19880 -2608,CCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O,0,0.27713224,10755 -2624,Cc1onc(-c2ccccc2)c1C(=O)N1CCC(C)CC1,0,0.2656814,11479 -2630,COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1,0,0.10015447,22631 -2641,CCOC(=O)Cc1csc(NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.2663546,11424 -2647,CCCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.61320907,1449 -2683,Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1,1,0.67280984,903 -2695,CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccccn1,0,0.27974862,10609 -2702,CCCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1,1,0.39355147,5657 -2704,COc1ccc(C(=O)NCC(C)C)c(OC)c1,0,0.22824845,14085 -2705,Cc1ccnc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)c1,1,0.3248255,8264 -2715,O=Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.24679027,12792 -2734,CCOC(=O)c1ccc2c(c1)nc(C)n2CC,0,0.2641938,11580 -2757,CCOC(=O)C(C(=O)OCC)C1CCS(=O)(=O)C1,0,0.23465031,13628 -2759,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C,0,0.33921477,7618 -2794,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1nccs1,0,0.12503333,21395 -2826,CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1,0,0.38534495,5934 -2845,COCc1nnc(NC(=O)CC(C)C)s1,0,0.16074985,18977 -2851,Clc1ccc(Cn2nnc(-c3ccccc3)n2)cc1,0,0.17327659,18096 -2858,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,0,0.05291953,23575 -2859,Cc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,0,0.34039122,7568 -2880,CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1,0,0.12813589,21206 -2889,CC(C)OC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1,0,0.5310045,2584 -2905,COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.067972645,23443 -2908,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.06660781,23459 -2913,O=C(CCCOc1ccccc1)Nc1cccnc1,0,0.2455823,12869 -2946,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,0,0.36773974,6531 -2995,C=CCn1c(SCC(=O)c2cccs2)nc2sc(C)c(C)c2c1=O,0,0.4094539,5169 -3006,COC(=O)c1c(NC(=O)c2ccnn2C)sc(C)c1C,0,0.23649791,13470 -3060,O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(Br)cc1,0,0.21872506,14769 -3062,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1OC,0,0.07291644,23377 -3071,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2C)no1,0,0.110946596,22188 -3080,O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccccc1,0,0.42737517,4689 -3135,CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1,0,0.18258868,17380 -3145,Cn1c(O)c(C=NCCN2CCNCC2)c(=O)n(C)c1=O,0,0.14232461,20287 -3169,CCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.42616975,4716 -3173,O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)C1,0,0.15310048,19562 -3184,COCCN1CC(=O)N(c2ccc(C)cc2C)C(c2ccc(N(C)C)cc2)C1=O,0,0.20531738,15712 -3204,CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,0,0.2657689,11471 -3246,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1,0,0.14728914,19981 -3260,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1C,0,0.2865119,10198 -3272,CCCCCCCSc1nsc(N)n1,0,0.2029934,15875 -3304,Cn1nnnc1SCC(=O)NCc1cccs1,0,0.13545044,20750 -3333,CCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1,0,0.1605793,18986 -3363,Nc1ccc(C(=O)N2CCCC2)cc1,0,0.2476876,12721 -3370,C=CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1,0,0.13563806,20734 -3383,CC1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C)CC1,0,0.0852522,23103 -3392,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,0,0.1738508,18057 -3393,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,0,0.24658945,12807 -3394,COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)c(OC)c1,0,0.07198007,23398 -3400,CCOc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccccc3)C2)cc1,0,0.199164,16147 -3414,CCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.2369976,13429 -3420,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1,0,0.20285685,15885 -3430,Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1,0,0.19818626,16227 -3433,COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)c1,0,0.22906797,14017 -3442,Cn1nnnc1SCC(=O)N1CCCc2ccccc21,0,0.10555142,22419 -3443,COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1,0,0.17082752,18244 -3458,CCCNC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.1622915,18871 -3466,CCCNC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.21260488,15224 -3468,CC1CC(C)CN(C(=O)CSc2nnc(CSc3ncccn3)n2C)C1,0,0.06525755,23468 -3470,O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1Cl)N1CCOCC1,0,0.25106806,12475 -3491,CCC1(CC)Cc2ccccc2-c2nc3ccccc3c(=O)n21,0,0.26974753,11226 -3499,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)OC,0,0.46803144,3649 -3508,O=C(N/N=C/C=C/c1ccccc1)c1ccccc1Br,0,0.5238032,2700 -3513,COc1cc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc(OC)c1OC,0,0.58411473,1810 -3516,COC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(Br)cc1)C(=O)c1ccccc1C2=O,0,0.7097567,650 -3527,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2=O,0,0.22979113,13973 -3528,CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N,0,0.54771143,2301 -3540,CCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N,0,0.31445834,8762 -3565,CCOc1ccc(NC2C=CS(=O)(=O)C2)cc1,0,0.20329668,15856 -3576,CC(=O)c1cnc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C,0,0.6504125,1104 -3599,Cc1ccc(C(=O)CSc2nnnn2C(C)C)c(C)c1,0,0.15817836,19165 -3618,CCCCn1nnnc1SCC(=O)N1CCOCC1,0,0.0455195,23605 -3621,CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23566566,13545 -3628,CCOc1ccc(NC(=O)N2CCC(n3nnc4cc(C)ccc43)CC2)cc1,1,0.2724895,11032 -3676,CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC,0,0.15821348,19164 -3686,COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1,0,0.19702922,16312 -3702,O=C(CSCc1c(Cl)cccc1Cl)NCC1CCCO1,0,0.081750356,23201 -3716,CC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2,0,0.27240372,11044 -3717,COc1ccc(C2(C(=O)NCc3ccco3)CCCC2)cc1OC,0,0.22922507,14008 -3753,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(c2cccc(OC)c2)CC1,0,0.19049428,16821 -3755,CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1N,0,0.6771054,873 -3783,CCN(CC)C(=O)N1CCn2c(nc3ccccc32)C1,0,0.14475901,20133 -3802,CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1OC,0,0.3022826,9381 -3813,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1,0,0.36685172,6558 -3833,CC1(C)Cc2c(sc(NC(=O)C(C)(C)C)c2C#N)C(C)(C)N1,0,0.36722732,6547 -3839,CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1,0,0.43677273,4427 -3849,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.26619068,11438 -3858,CC(C)(C)NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.15051006,19761 -3864,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1,0,0.2534737,12303 -3891,CCC(c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.46677637,3680 -3896,O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.141366,20350 -3901,NC(=O)C1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.1674568,18491 -3917,CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2,0,0.1241713,21443 -3920,COC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1,0,0.15255052,19601 -3921,COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1N1CCOCC1,0,0.19080518,16791 -3931,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1,0,0.27305648,10987 -3933,COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc1,0,0.34918988,7207 -3937,CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.09731357,22745 -3971,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.168735,18406 -3982,COc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.18468888,17246 -3997,CCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)CC1CCCO1,0,0.25730515,12040 -4013,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1OC,0,0.20930886,15438 -4025,Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1,0,0.7083511,661 -4036,CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.1550158,19420 -4041,CC(C(=O)N1CCC(C(N)=O)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O,0,0.1811491,17505 -4062,COc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1,0,0.19485988,16482 -4083,O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(Br)cc1,0,0.27725947,10748 -4084,CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O,0,0.2275591,14147 -4086,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1,0,0.16490111,18664 -4090,Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccccc2O)o1,0,0.29615605,9693 -4098,CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.1851769,17210 -4112,COc1cccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1,0,0.44721907,4147 -4118,COc1cc(NC(=O)c2ccco2)c(C(=O)O)cc1OC,0,0.12684721,21287 -4138,CN(C)S(=O)(=O)N1CCN(Cc2ccccc2)CC1,0,0.14083552,20386 -4171,COc1ccc(Cc2nnc(NS(C)(=O)=O)s2)cc1,0,0.21518062,15043 -4187,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C,0,0.3531207,7049 -4208,Cc1ccc(S(=O)(=O)CCC(=O)O)cc1C,0,0.21732204,14875 -4212,CN(C)N=Nc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1,0,0.27985117,10602 -4227,Cc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1,0,0.104317866,22471 -4238,CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1,0,0.20722313,15582 -4255,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1,0,0.43488246,4483 -4274,COc1ccc(CCNC(=O)CSc2nc(O)c(CCC(C)C)c(=O)[nH]2)cc1OC,0,0.027276129,23636 -4288,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1,0,0.1753264,17955 -4290,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,0,0.5103132,2920 -4301,O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCCCC1,0,0.16002277,19018 -4315,CC(C)(C)C(=O)NC1CCN(S(C)(=O)=O)CC1,0,0.27090633,11144 -4352,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.13947152,20480 -4362,C=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1,0,0.23442557,13637 -4368,CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.23538138,13578 -4385,COc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)ccc1-n1cnnn1,0,0.22916558,14011 -4387,Cc1ccc(C)n1NC(=O)c1ccc(O)cc1,0,0.30561262,9193 -4400,CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1,0,0.10463241,22457 -4401,Cc1nc2c(C#N)c(C)[nH]n2c(=O)c1Cc1ccccc1,0,0.36501017,6619 -4402,Cc1ccc(NC(=O)c2cc(NC(=O)CCC(=O)O)ccc2N2CCCCC2)cc1,0,0.16270763,18831 -4403,CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.14926362,19846 -4404,O=C(O)CCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.10956253,22246 -4424,CCc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.38885728,5809 -4426,COc1cc(S(=O)(=O)n2ccc(C)n2)c(OC)cc1Cl,0,0.43180186,4572 -4430,CS(=O)(=O)N(CC(O)CON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1,0,0.717917,616 -4460,O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.18588729,17155 -4485,CCn1nc(C)c(NS(=O)(=O)c2ccccc2)c1C,0,0.28160655,10495 -4489,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1,0,0.13837115,20546 -4495,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1OC,0,0.23141003,13845 -4511,CCS(=O)(=O)N1CCC(NC(=O)c2cc(OC)cc(OC)c2)CC1,0,0.20752184,15559 -4521,COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.17693105,17833 -4536,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC,0,0.27598426,10814 -4562,CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,0,0.4069333,5239 -4575,COC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.22428156,14357 -4587,CCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12,0,0.41533718,5008 -4622,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1,0,0.11524181,21943 -4628,COc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.23623429,13490 -4642,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,0,0.2216026,14521 -4645,CCOc1cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O,0,0.42902696,4638 -4646,COc1ccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1,0,0.46835002,3643 -4664,CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.20428948,15791 -4665,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)c1,1,0.29243532,9866 -4667,O=c1[nH]cnc2sc(-c3ccccc3)cc12,0,0.576532,1903 -4668,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1Cl,0,0.19083071,16789 -4671,CC1CC(NS(=O)(=O)c2cccs2)CC(C)(C)C1,0,0.20159334,15981 -4678,O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)s1,0,0.41831568,4911 -4683,CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1,0,0.100999095,22605 -4686,CC(C)COC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.19054127,16816 -4697,Cc1cc(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1,0,0.46858183,3639 -4699,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,0,0.82108045,219 -4703,CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)O)CO1,0,0.19244403,16670 -4721,Cc1ccn(C(CC(=O)c2ccc(Br)cc2)C(=O)O)n1,0,0.21364543,15146 -4726,CC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccco1,0,0.16958551,18344 -4743,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.31724492,8613 -4760,CC(C)c1ccc(-c2noc(C3CCCN(S(C)(=O)=O)C3)n2)cc1,0,0.12798841,21216 -4763,Cc1cc(C(=O)NCC(=O)O)c(C)o1,0,0.0986981,22689 -4773,CCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21,0,0.12627536,21316 -4786,Cc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2,0,0.14395577,20183 -4813,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1cccc(Cl)c1,0,0.24665667,12802 -4820,Nc1nonc1-c1nc2ccccc2n1CC(=O)O,0,0.2671054,11377 -4822,Cc1ccc(S(=O)(=O)NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.42353797,4778 -4838,COc1cccc(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.20649163,15642 -4846,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccccc2)cc1,0,0.30619407,9155 -4847,COc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.20460917,15766 -4890,CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1,0,0.301868,9400 -4919,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.2446927,12930 -4999,O=C(O)CCC(=O)Nc1ccc(Br)c(Cl)c1,0,0.1540661,19500 -5005,CCc1c(C)nc2cc(C)[nH]n2c1=O,0,0.3378857,7668 -5017,Oc1ccc(-c2cn3c(n2)SCC3)cc1,0,0.32323074,8339 -5020,Cc1nc2sc3c(O)cc(=O)[nH]c3c2c(C)c1C,0,0.6997851,723 -5033,Oc1ccc(C(=S)N2CCCCC2)cc1,0,0.28861883,10068 -5043,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCc1cccs1,0,0.26927346,11253 -5053,COc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.2557976,12136 -5082,Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1,0,0.27099085,11140 -5102,CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccco2)cc1,0,0.2350774,13598 -5105,Cn1cnnc1SCc1nc(N)nc(Nc2ccccc2)n1,0,0.24658434,12808 -5127,COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1,0,0.19208373,16698 -5134,Cc1ccc(CNc2oc(C)nc2C#N)cc1,0,0.36989504,6457 -5136,COc1cccc(C2=CC(c3cccs3)n3nnnc3N2)c1,1,0.54015756,2435 -5144,CC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,0,0.36363164,6670 -5167,CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,0,0.17975068,17611 -5171,Clc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,0,0.17868398,17694 -5203,CCC(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0,0.18127106,17494 -5204,Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1,0,0.28276944,10420 -5220,CN(C)c1nc(Nc2ccccc2)nc(N(C)C)n1,0,0.3504534,7145 -5221,CCCOc1nnnn1-c1ccccc1,0,0.25864446,11951 -5225,COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)c1,0,0.2153397,15030 -5242,COc1ccc(/C=C2\CCOC2=O)cc1,0,0.48693192,3308 -5276,Cc1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.06413048,23481 -5283,Nc1cccc(Cl)c1N1CCOCC1,0,0.25896353,11933 -5289,Cc1ccc2c(c1)c1c(n2C)C(=O)CCC1,0,0.2492805,12618 -5311,CCC(=O)NCCc1c[nH]c2ccccc12,0,0.17829986,17725 -5312,COC(=O)c1c(-c2ccccc2)csc1N,0,0.35803276,6861 -5320,Cc1ccc(SCC(=O)NC(C)(C)C)cc1,0,0.15890111,19097 -5345,CC(/C=N/n1cnnc1)=C\c1ccccc1,0,0.3948047,5620 -5382,COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)c1,0,0.21565115,15006 -5393,CC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2759445,10816 -5398,Cc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.29760122,9620 -5405,COc1ccc(CC(=O)N2CCCC(C)C2)cc1,0,0.13549852,20747 -5423,Cc1ccccc1Oc1ccc(-c2nc(N)nc(N)n2)cc1,0,0.6067166,1535 -5435,CCOC(=O)c1c(NC(C)=O)sc2c(OC)cccc12,0,0.36191112,6729 -5446,c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3,0,0.544326,2361 -5449,COc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1,0,0.27247855,11036 -5501,CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0,0.2819546,10473 -5506,CC(C)OC(=O)NC(C)(C)COC(=O)Nc1cccc(Cl)c1,0,0.23417865,13650 -5515,Cc1cccc(NC(=O)CCC(=O)NCCO)c1,0,0.16215968,18879 -5545,CC(Oc1ccccc1)C(=O)Nc1ccccc1F,0,0.18270864,17372 -5559,Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1,0,0.48283938,3364 -5564,CCCCCC(=O)NC(NC(=S)NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,0,0.17164198,18197 -5566,CCCCCCCCC(=O)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl,0,0.107403755,22339 -5574,Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1C,0,0.2374133,13403 -5592,O=c1c2ccccc2ncn1-c1ccc(Cl)c(Cl)c1,0,0.56306916,2072 -5644,COc1ccc(COC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.24775223,12715 -5658,CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)cc1,0,0.19290183,16639 -5666,Cc1cc2c(cc1C)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2,0,0.33438125,7822 -5694,O=C(Nc1ccc(F)cc1)NC1CCCCC1,0,0.19769414,16254 -5707,CCOC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.14295702,20246 -5738,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(c2ccccc2)C1,0,0.1275336,21242 -5748,S=c1[nH]nc(-c2cccnc2)n1-c1ccccc1,0,0.1824582,17397 -5756,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,0,0.4288287,4643 -5774,COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1,0,0.10626227,22385 -5805,CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1,0,0.23571435,13540 -5809,CCOC(=O)CSc1nc2ccc(C)cc2cc1C#N,0,0.44842005,4118 -5825,CCCNc1c(N)c(=O)oc2ccccc12,0,0.27691096,10767 -5842,COCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O,0,0.22621217,14229 -5844,COc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OC,0,0.77622926,366 -5847,C=C(C)CNC(=S)NNC(=O)c1ccco1,1,0.16935438,18366 -5867,N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1,0,0.26416534,11586 -5882,O=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1,0,0.53041977,2596 -5891,O=C(NCCCO)C12CC3CC(CC(C3)C1)C2,0,0.26114872,11780 -5908,COC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.17273587,18129 -5910,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccco2)c2ccccc2F)c1N,0,0.26453727,11560 -5911,c1ccc(C2CC3CC(c4ccccc4)N2O3)cc1,0,0.37350377,6321 -5933,Cc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.22422847,14361 -5957,CCNC(=S)NNC(=O)c1cccnc1,0,0.22419593,14365 -5964,COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12,0,0.6673531,951 -5969,Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,1,0.41612735,4973 -5974,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.24207245,13108 -5982,COc1ccc(C(=O)SC2=NCCS2)cc1,0,0.15427665,19477 -5984,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.37810475,6142 -5995,Cc1cc(NC(=O)CSc2ncccn2)no1,0,0.18756573,17028 -6013,CCOc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1,0,0.35451418,6995 -6015,O=C(Nc1cccc(Cl)c1Cl)C1CC(=O)N(c2ccc(Br)cc2)C1,0,0.27740708,10740 -6029,CNc1nc(Oc2ccc(C(=O)OC)cc2)nc(SC)n1,0,0.3748054,6275 -6030,Cc1ccc(C)c(N=C2CCCN2Cc2ccccc2)c1C#N,0,0.467521,3660 -6045,COc1cc(C(C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc(OC)c1OC,0,0.2818079,10482 -6051,O=C(NCCc1ccccc1)C(=O)NCC1CCCO1,0,0.24849634,12670 -6065,Cc1ccccc1CNC(=O)c1ccccc1,0,0.20703064,15598 -6078,Clc1ccc(OCCn2cnc3ccccc32)c(Cl)c1,0,0.49452233,3172 -6085,COC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-],0,0.51065236,2915 -6148,CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.48897153,3285 -6154,COc1ccc(NC(=O)CSc2nncn2C)cc1OC,0,0.1371946,20628 -6166,COC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,0,0.26876134,11278 -6167,O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.36737433,6542 -6203,Cc1ccc(SCC(=O)Nc2cccnc2)cc1,0,0.19784196,16243 -6264,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O,0,0.13747129,20606 -6303,O=c1oc2ccccc2c(Nc2ccccc2)c1[N+](=O)[O-],0,0.5610942,2098 -6312,CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(CC)OC1,0,0.28156975,10498 -6314,COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)NC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1,0,0.34542158,7357 -6322,CCOC(=O)CSc1nc(C)c2ccc(C)cc2n1,0,0.4094312,5171 -6327,CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)F)ccc21,0,0.2481248,12695 -6357,CC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2)c1ccccc1,0,0.19107865,16766 -6358,CC1CCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,0,0.27943772,10625 -6370,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCO,0,0.23501809,13606 -6396,COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1,0,0.21430585,15109 -6397,O=C(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.15754522,19213 -6406,O=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3,1,0.875838,94 -6411,CC(C)CCn1c(C(C)O)nc2ccccc21,0,0.24684916,12785 -6412,CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1CC,0,0.111263506,22171 -6431,CN(Cc1ccccc1)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1,0,0.35962585,6815 -6435,CCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1,0,0.2637785,11612 -6455,COc1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1,0,0.25980935,11873 -6459,COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1,0,0.14186545,20315 -6460,Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O,0,0.16471331,18684 -6466,CCn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCCC1,0,0.15472299,19443 -6475,CC(C)=C1SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O,0,0.2997161,9495 -6479,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCC2,0,0.35472938,6983 -6501,CCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1,0,0.2699681,11210 -6504,COC(=O)C1=C(C(=O)OC)C2(OC1c1ccccc1C)C(=O)c1ccccc1C2=O,0,0.77997494,345 -6513,COc1cc2c(cc1OC)-c1nnc(-c3ccco3)n1C1(CCCC1)C2,0,0.51398444,2866 -6522,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)C1CCCC1,0,0.04693896,23601 -6529,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NCc1ccc(Cl)cc1,0,0.3042113,9268 -6562,Cc1nn2c3ccccc3n(C)c2nc1=O,0,0.34029153,7572 -6564,CC(C)C(=O)Nc1ncc2c(n1)CC(c1cccs1)CC2=O,0,0.31770244,8593 -6572,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1,0,0.5234512,2710 -6583,Cc1cccc2nc(CSc3ccccc3N)cn12,0,0.2778142,10715 -6605,COC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.1410171,20375 -6609,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,0,0.37427068,6294 -6618,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCOCC1,0,0.23390307,13673 -6622,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,0,0.15911558,19082 -6638,c1ccc(N2CCN(c3ccccc3)C2c2cccnc2)cc1,0,0.32567742,8231 -6644,O=C(NCc1ccccn1)C1C2C=CC(C2)C1C(=O)Nc1ccc(F)cc1,0,0.123851635,21462 -6650,CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2,0,0.19045174,16824 -6681,CCOc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1,0,0.28823382,10095 -6691,COc1ccc(N2C(=O)CC(NC3CCCCNC3=O)C2=O)cc1,0,0.28476885,10309 -6703,CC(C)CC(c1nnnn1CCc1ccccc1)N1CCC(C(N)=O)CC1,0,0.15848543,19140 -6705,Cc1ccc(-c2nnn(C(C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1,0,0.37935016,6105 -6713,COC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccccc1,0,0.25684702,12071 -6741,COc1cccc(NC(=O)COc2ccc(C)cc2)c1,0,0.26983777,11217 -6744,CCOC(=O)C1CCN(C(=O)Nc2ccc3nccnc3c2)CC1,0,0.10034584,22624 -6746,Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1,0,0.27812797,10693 -6753,CCN(CC)C(=O)CSc1nnc(-c2ccco2)o1,0,0.11943277,21706 -6754,Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.260587,11816 -6760,Cc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1,0,0.32656044,8185 -6776,C=CCNC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1,0,0.15421343,19483 -6790,CCNc1nc(NCC)nc(SCCOC(=O)c2ccccc2)n1,0,0.27423367,10917 -6804,CCCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1,0,0.0712799,23407 -6805,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2C)n(C)c1=O,0,0.09613356,22782 -6816,N#Cc1cn(CCOc2ccc(F)cc2)c2ccccc12,0,0.42077714,4847 -6818,O=C(c1ccco1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1,0,0.1375121,20605 -6829,COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl,0,0.33315256,7882 -6840,COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC,0,0.35640988,6924 -6859,CCc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(CC(=O)OC)c32)cc1,0,0.49509445,3158 -6862,COc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1,0,0.2822421,10454 -6868,COn1c(=O)c(=O)n(O)c2ccccc21,0,0.1750027,17976 -6894,COc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,0,0.34186924,7508 -6898,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccco2)NC(=O)N1,0,0.34049466,7563 -6911,CC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12,0,0.10919835,22264 -6927,O=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.26131517,11768 -6930,CCc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,0,0.43925318,4358 -6963,CCN1CCN(c2ccc(NC(=O)C(C)C)cc2Cl)CC1,0,0.2031376,15865 -6984,COc1ccc(N=C2SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1,0,0.36241725,6714 -6988,Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1,0,0.43913692,4365 -6992,CNC(=O)C1CC(=O)N(Cc2ccc(OC)c(OC)c2)C(=Nc2ccc(OC)cc2)S1,0,0.33597538,7749 -6993,O=C(Nc1ccccc1N1CCCCC1)c1ccco1,0,0.21615733,14974 -7018,CCc1cc2c(=O)n(CCO)c(CC)nc2s1,0,0.341535,7519 -7023,CCOC(=O)c1c(C)n(C)c2ccc(OCCN(C)C)cc12,0,0.16804619,18446 -7030,CCC(=O)Nc1ccc(N2CCN(CC)CC2)c(Cl)c1,0,0.26273188,11684 -7059,CCn1c(COc2cccc(C)c2)nc2ccccc21,0,0.44817692,4128 -7065,COc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.15834658,19151 -7072,Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1,0,0.40711588,5231 -7085,Cc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.14627457,20044 -7086,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC,0,0.6198859,1385 -7108,COc1ccc(CCNC(=O)N2CCOCC2)cc1,0,0.15967588,19041 -7132,Cc1cccc(OCC(=O)Nc2cc(C)on2)c1,0,0.19839883,16211 -7146,CCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.13423674,20840 -7147,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12,0,0.33568186,7763 -7154,Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,0,0.37185642,6390 -7156,CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)cc1,0,0.36161253,6738 -7164,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1,0,0.55522263,2180 -7170,O=C(Cn1c(=O)sc2ccccc21)Nc1ccccc1,0,0.17851976,17713 -7176,Cc1cccnc1-n1c(C)nc2ccccc2c1=O,0,0.25479835,12192 -7180,Cc1nn2c(N)c(C#N)cnc2c1-c1ccccc1,0,0.58007884,1861 -7209,CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12,0,0.196194,16376 -7213,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1,0,0.35154203,7108 -7215,CCCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.15566868,19371 -7233,CCCC1=C(C(=O)OCC)C(c2c(C)nn(-c3ccccc3)c2Cl)C(C#N)=C(N)O1,0,0.5860932,1779 -7239,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O,0,0.21130726,15302 -7277,CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1,0,0.1585401,19137 -7334,CCCN1C(=O)SC(CC(=O)Nc2ccc(C)cc2)C1=O,0,0.1568858,19267 -7335,Cc1cc(NC(=O)C2CCCN2C(=O)Nc2c(C)cccc2C)ccc1-n1cnnn1,0,0.19807391,16235 -7346,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1,0,0.39950475,5456 -7351,CCCNc1nc(NCC)nc(OC)n1,0,0.2242667,14359 -7358,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl,0,0.31708902,8621 -7400,Nc1ccc2nc(-c3ccccn3)[nH]c2c1,0,0.61812156,1403 -7415,COc1ccc(CCN2C(=O)CC(N3CCOCC3)C2=O)cc1OC,0,0.17328638,18095 -7419,C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1,0,0.2555188,12156 -7421,Cc1cc(N2C(=O)CC(C(C)c3ccccc3)C2=O)no1,0,0.2844938,10327 -7442,CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1,0,0.32433736,8288 -7451,Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc(C)c1Cl,0,0.3927334,5689 -7456,CCCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc(F)cc3)C2=O)cc1,0,0.25727803,12042 -7459,CCSc1nnc2nc(C)cc(C)n12,0,0.17321154,18104 -7463,CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,0,0.18309364,17340 -7487,CCCC1(C(=O)OCC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.19973846,16109 -7492,O=C(COC(=O)c1cccnc1)Nc1ccccc1,0,0.13402922,20854 -7498,CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccco2)c1,0,0.117799595,21804 -7502,CC1CCC2(CC1)SCC(=O)N2c1ccccc1,0,0.15511319,19414 -7542,CC(C)N(C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21)C(C)C,0,0.11453946,21973 -7543,N#C/C(=C/c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1,0,0.78419703,334 -7552,Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1,0,0.27827772,10685 -7562,O=C(COC(=O)c1ccccn1)NC1CCCCC1,0,0.15197636,19649 -7565,COC(=O)c1cc(-c2ccccc2)sc1N,0,0.3811535,6051 -7572,COc1ccccc1OCc1ccc(C(=O)NCc2cccnc2)o1,0,0.20826365,15505 -7617,CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.12063041,21647 -7621,COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.42801803,4670 -7624,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(Cl)cc1,0,0.09278168,22884 -7629,COc1cc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2cc1OC,0,0.40587723,5274 -7632,CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1,0,0.42684808,4699 -7644,CN(Cc1ccccc1)C(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.19545682,16434 -7649,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1,0,0.23562112,13548 -7674,Clc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1,0,0.53085804,2587 -7694,CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C,0,0.28138417,10510 -7698,C=CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1,0,0.25156128,12435 -7701,CCCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,0,0.27079388,11154 -7790,O=C(c1cccc(Br)c1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.2674169,11359 -7833,Cc1cccc(N2CCN(C(=O)C(C)C)CC2)c1C,0,0.2599839,11863 -7839,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1,0,0.18265285,17376 -7880,CCC(C)N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.111295916,22170 -7885,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(OC)c(OC)c1,0,0.49678752,3133 -7889,Cc1cc2n(n1)C(c1cccs1)Nc1ccccc1-2,0,0.5144529,2854 -7898,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.23775643,13379 -7900,CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1C)c1ccccc1,0,0.06186851,23507 -7905,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(C)cc(C)cc1C,0,0.43640935,4444 -7906,COC(=O)CCC(=O)Nc1cccc2ccccc12,0,0.1859092,17153 -7908,CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.14830089,19913 -7984,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Cl)c2)CC1,0,0.21924518,14724 -7999,O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14305943,20239 -8027,Cn1c(-c2ccccc2)cnc1N,0,0.3071908,9097 -8039,COC(=O)c1ccccc1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1,0,0.2772979,10746 -8072,COCCn1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1,0,0.1762593,17884 -8074,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1,0,0.093708694,22860 -8094,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.18994117,16865 -8130,COc1ccc(-n2c(C(C)n3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)cc1,0,0.2467204,12799 -8132,COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1,0,0.3901368,5771 -8154,CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12,0,0.42004803,4869 -8155,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.33168063,7946 -8164,COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCN2CCOCC2)cc1,0,0.35172006,7103 -8174,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)n1,0,0.2618551,11735 -8213,CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S,0,0.44242117,4270 -8215,CC(C)NC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.21495944,15062 -8216,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1,0,0.44794744,4131 -8222,CNC(=O)CCSc1ccc(C)cc1,0,0.22794417,14108 -8236,CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)Cc1ccccc1,0,0.18391298,17289 -8241,CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12,0,0.7638063,412 -8247,CCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12,0,0.3300562,8015 -8267,Cc1occc1-c1n[nH]c(=S)n1CC(C)C,0,0.23837124,13339 -8274,CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21,0,0.16661918,18546 -8285,CCCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.145871,20070 -8286,CCC(C)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.15894388,19095 -8300,CCCCC(=O)c1ccc(O)cc1O,0,0.30327493,9320 -8312,O=C(Nc1ccccc1F)c1cc2nc(C(F)F)cc(C(F)F)n2n1,0,0.51551586,2835 -8356,CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1,0,0.49213284,3216 -8364,Cn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1,0,0.35189182,7093 -8365,O=C1CCOc2cc(OCc3ccccc3)ccc21,0,0.3368452,7713 -8368,O=C(O)c1cc2ccc3ccccc3c2oc1=O,0,0.24689232,12781 -8373,COc1ccc(NC(=O)C(C/C=C(/C)Cl)C(C)=O)cc1,0,0.16600376,18594 -8393,CCOc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Cl,0,0.33278677,7896 -8416,CCc1cc(C(=O)NNC(=S)Nc2cccc(C)c2)cs1,0,0.35970694,6811 -8434,COC(=O)C(O)(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F,0,0.26458332,11556 -8454,N#Cc1c(/N=C/c2cc(Br)cs2)sc2c1CCC2,0,0.36514896,6614 -8469,CCC(=O)c1ccc(OC(=O)c2cccs2)cc1,0,0.15617824,19333 -8493,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C,0,0.21362776,15148 -8514,O=C(c1cnc2c(c1)COc1ccc(Cl)cc1-2)c1ccccc1O,0,0.8081115,247 -8531,Cc1ccc(-n2nc(C(=O)c3ccccc3)n3c(=O)c(Cc4ccccc4)nnc23)cc1,0,0.5967876,1665 -8546,CCOc1cc(CO)cc(Br)c1OCC(=O)O,0,0.14615318,20049 -8548,COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.32657006,8183 -8598,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1,0,0.14115572,20366 -8619,CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1,0,0.25707358,12060 -8620,Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1,0,0.21340585,15163 -8623,COc1ccc(-c2cnc3nc[nH]c(=O)c3n2)cc1,0,0.50835866,2950 -8643,C=C(Cl)COC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.16956748,18346 -8652,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)cn1,0,0.27789247,10707 -8658,N#C/C(=N\Nc1ccccc1F)C(=N)N1CCCCC1,0,0.37039354,6438 -8664,COc1ccc(Br)cc1S(=O)(=O)N1CCCC1,0,0.2005382,16060 -8671,CC1CN(S(=O)(=O)c2ccccc2)C(C)CN1S(=O)(=O)c1ccccc1,0,0.33031443,8001 -8697,Cc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.2135976,15154 -8700,Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.36989045,6458 -8715,CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O,0,0.1663954,18564 -8726,COc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1,0,0.25294253,12336 -8742,COC(=O)/C(=C\OCCOc1ccc(Cl)cc1)c1ccccc1,0,0.43425518,4499 -8745,CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N,0,0.6419418,1173 -8747,Cc1ccc2nc(-c3sc4nc(C)cc(C)c4c3N)[nH]c2c1,1,0.8860481,84 -8750,COC(=O)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)cc1,0,0.15035826,19769 -8754,Cc1cc(N)n(-c2ncnc3scc(-c4ccc(Cl)cc4)c23)n1,0,0.5490855,2271 -8756,Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1,0,0.49821195,3105 -8762,Nc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1-c1ccccc1,0,0.27700114,10762 -8765,Cc1cc(C)n(C(=O)c2c([N+](=O)[O-])c(C)nn2C)n1,0,0.44165078,4295 -8774,CC1CC1C(=O)NCCc1ccc(Cl)cc1,0,0.21206972,15246 -8802,CCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,0,0.10704423,22354 -8825,COC(=O)c1sccc1NC(=O)c1ccc(C)s1,0,0.33692375,7709 -8827,COc1ccccc1C(=O)Nc1cccc(SC)c1,0,0.2908841,9953 -8840,COc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-],0,0.27084804,11151 -8843,Cc1nn(C)cc1CNC(=O)COc1ccc(Cl)cc1Cl,0,0.1864732,17110 -8862,Cc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.2365015,13469 -8873,CCC(=O)NC(Nc1ncc(C)s1)(C(=O)OC)C(F)(F)F,0,0.24348795,13017 -8888,Cc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1,0,0.56481504,2046 -8905,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1,0,0.06414889,23480 -8927,Cc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,0,0.18514478,17213 -8930,Cc1c(C(=O)c2ccc(Cl)cc2Cl)cnc2cc3c(cc12)OCO3,0,0.65063554,1101 -8932,CCOC(=O)/C(=C\OCCOc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.5295675,2608 -8938,COc1cc(C2NC(=S)NC(C)=C2C(=O)OC(C)C)ccc1OC(C)C,0,0.3261171,8213 -8940,CCCCCCCCOC(=O)c1ccc(N)cc1,0,0.28705916,10165 -8945,COC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.9019829,64 -8959,CC(=O)NCCCOc1ccccc1,0,0.23173293,13823 -8970,Cc1ccsc1CNn1cnnc1SCc1ccc(Cl)cc1,0,0.2045365,15773 -8971,CCOc1ccccc1CNn1nnnc1N,0,0.18835367,16969 -8975,O=C(c1ccccc1)c1c[nH]cc1-c1ccccc1,0,0.4276195,4683 -8987,Cc1cccc(NC(=O)Cc2noc3ccccc23)c1,0,0.3427262,7460 -9019,CCC(C)N(CC(C)C)C(=S)SC(NC(C)=O)C(Cl)(Cl)Cl,0,0.4885288,3289 -9029,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,0,0.1666099,18548 -9038,CCc1ccc(Oc2cc(C)nc(N)n2)cc1,0,0.36918616,6493 -9055,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1Cc1ccccc1,0,0.21295913,15197 -9059,COC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)cc(C)n1)C(F)(F)F,0,0.41552743,4999 -9077,Cc1cc(C)n(C(=O)c2nn(C)c(C)c2[N+](=O)[O-])n1,0,0.47621343,3490 -9106,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1,0,0.15219496,19627 -9108,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)cc1,0,0.39910442,5471 -9123,COc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1,0,0.21636456,14960 -9136,CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O,0,0.21924448,14725 -9168,COc1ccc(Br)c2oc(S)cc(=O)c12,0,0.45721462,3901 -9183,CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C,0,0.15186356,19656 -9196,CC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O,0,0.19070116,16804 -9232,Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.72925436,567 -9238,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.16885218,18399 -9245,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)Cc3ccccc3)CC2)cc1,0,0.39038,5760 -9258,CC(C)CC(COCc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O,0,0.18094346,17524 -9296,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1,0,0.14488871,20125 -9297,Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3)CC2)cc1,0,0.19005305,16856 -9300,COc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1,0,0.24836496,12680 -9321,NC(=O)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.17049628,18275 -9340,O=c1cc(-c2ccc(F)cc2F)[nH]c2ccccc12,0,0.7369236,537 -9362,NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC1=O,0,0.12443215,21427 -9363,NCCCC[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O,0,0.19568856,16420 -9378,Cc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1,1,0.81032556,244 -9397,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0,0.15434027,19473 -9408,Cc1c(OCc2ccccc2)cccc1OCc1ccccc1,0,0.5381136,2468 -9425,C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.11244855,22103 -9426,C[C@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.11244855,22104 -9434,C[C@@H]1CCC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.11244855,22105 -9438,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O,0,0.107159436,22347 -9445,C[C@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1,0,0.11244855,22106 -9460,CC(C)CC(CO)N1CCN(C(=O)c2ccccc2)CCC1=O,0,0.19417357,16533 -9476,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccc(Cl)c1,0,0.728223,571 -9500,Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2)n1,0,0.5532875,2211 -9501,O=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.30136064,9425 -9517,CCOC(=O)c1cc2c(s1)-c1c(C)cccc1OC2,0,0.5854496,1791 -9533,COC(=O)CSc1snnc1-c1ccc(Cl)cc1Cl,0,0.17981261,17609 -9536,CCOC(=O)C(=O)Nc1ccc(F)cc1,0,0.16626684,18570 -9557,O=C1CSCC(=O)N1c1ccccc1,0,0.27610546,10808 -9580,O=C(Nc1ccc(Cl)cc1)OCc1cncs1,0,0.27743337,10737 -9584,CNC(=O)c1sccc1-n1cccc1,0,0.28740463,10141 -9616,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.13265486,20944 -9636,Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1,0,0.03798209,23623 -9652,O=C(Cc1sc(-c2ccccc2Cl)nc1-c1ccccc1)Nc1ccccc1,0,0.70287776,691 -9659,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1,0,0.33195394,7938 -9677,O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl,1,0.8680394,109 -9716,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)cc1,0,0.34077436,7554 -9717,COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1,1,0.58048946,1853 -9721,N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,0,0.39171618,5719 -9734,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(F)c1,0,0.28049427,10565 -9739,O=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1,0,0.5193217,2768 -9771,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1cccc(F)c1,0,0.14356555,20206 -9778,O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1,0,0.46296167,3767 -9784,O=C1CC(SCCO)C(=O)N1c1ccccc1,0,0.22027688,14637 -9786,CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1,0,0.3740711,6301 -9798,CN(C)c1c([N+](=O)[O-])ncn1C,0,0.39680907,5546 -9802,CCNc1c([N+](=O)[O-])ncn1C,0,0.31431428,8769 -9814,CCCCCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.45936376,3861 -9819,Cc1ccccc1OCC(=O)N/N=C/c1cccn1C,0,0.3393494,7609 -9821,Cc1ccc(N2C(=O)CC(n3ccnc3)C2=O)cc1C,0,0.17463383,18004 -9848,CCCCC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.20155887,15986 -9853,CC(C)Cn1c(-c2ccccc2)nc2ccccc2c1=O,0,0.40379366,5332 -9872,C=CCN(C(C)=O)C1CC(=O)N(c2ccc(OCCC)cc2)C1=O,0,0.18019973,17580 -9892,Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccccc2)c1C#N,0,0.46019754,3839 -9893,Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)c1C#N,0,0.4352807,4468 -9894,CO/N=C/c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.6378188,1220 -9937,O=C(Cn1cncn1)N/N=C/c1ccc(Cl)cc1,0,0.30281788,9336 -9941,CCCSc1nnc(N)s1,0,0.098460495,22700 -9952,Cc1nc2cc(-c3ccsc3-n3c(C)ccc3C)[nH]n2c(=O)c1Cl,0,0.40442812,5315 -9956,CCOC(=O)CSc1nc2sccc2c(=O)[nH]1,0,0.12103144,21622 -9959,COc1ccc(C(=O)n2nc(C)cc2Nc2ccccc2)cc1,0,0.4785139,3442 -9962,CC1OC2(OC1C)C(=O)Nc1ccccc12,0,0.3714407,6408 -9983,CCOc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0,0.42329898,4785 -9987,CCNc1nc(NC(C)C)nc(N2CC(=O)N(CC(=O)OCC)C2=N)n1,0,0.18624829,17128 -9995,CCOC(=O)CCNC(C(=O)OCC)c1ccccc1,0,0.1943405,16520 -10002,C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/N=C/c1cccs1,0,0.3469606,7301 -10005,CC(C)(C)c1nc2sc3c(c2c(=O)o1)CCCC3,0,0.50591874,2981 -10077,CNCc1ccccc1OCC(=O)Nc1ccccc1,0,0.18948132,16892 -10097,CC(C)C(=O)N=C1NC(=O)CS1,0,0.20941961,15427 -10106,CC(C)Oc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,0,0.3468032,7307 -10109,Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,0,0.2675949,11347 -10124,CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCC1,0,0.14275123,20259 -10127,CCOC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1,0,0.54071444,2426 -10129,CC(C)CC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,0,0.16819817,18435 -10158,O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl,0,0.28519458,10273 -10171,COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1,0,0.05676906,23553 -10174,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1,0,0.19581579,16411 -10178,COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1,0,0.13624802,20691 -10180,COCCn1c(=O)c2cc3c(=O)n(CCOC)c(=O)c3cc2c1=O,0,0.3783354,6134 -10189,COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1,0,0.42766553,4681 -10208,O=C(c1cccc(C(F)(F)F)c1)n1cc(-c2ccc(Cl)nn2)c2ccccc21,0,0.43921632,4362 -10230,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(F)c1,0,0.37361744,6317 -10268,COc1ccc(CN2CCn3ncc(C(=O)Nc4cc(C)cc(C)c4)c3C2=O)cc1,0,0.33931524,7612 -10298,FC(F)(F)c1cc(-c2cccs2)n[nH]1,0,0.29447365,9771 -10299,CN(C(=O)c1ccco1)c1nc2c(s1)CCCC2,0,0.23648451,13471 -10301,Clc1ccsc1-c1ccc2ccccc2n1,0,0.60556215,1550 -10314,Cc1cccc2c(=O)n3c(nc12)CCCCC3,0,0.3191191,8528 -10328,O=c1c2ccccc2cnn1-c1ccc(Cl)cc1,0,0.44684297,4156 -10336,CC(C)(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1,0,0.244345,12963 -10369,Cn1nc(C(F)(F)F)c2cc(NC(=O)OCc3ccc(F)cc3)sc21,0,0.3768835,6190 -10381,COc1ccnc(N=CNOCc2cccc(Cl)c2Cl)c1C#N,0,0.24627751,12825 -10417,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2c(F)ccc(F)c12,0,0.62282425,1352 -10422,COc1cc(N)ccc1C(=O)O,0,0.2827759,10419 -10430,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(N)=O)=NOC45)C3C2=O)cc1OC,0,0.15645948,19309 -10446,FC(F)(F)c1cccc(-c2noc(CN3CCOCC3)n2)c1,0,0.14116439,20365 -10451,O=c1cc(CO)oc(CN2CCN(Cc3ccccc3)CC2)c1O,0,0.2466767,12800 -10452,COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1,0,0.3292728,8049 -10476,CCC(=O)Nc1nnc(-c2ccncc2)s1,0,0.14659503,20029 -10480,COc1ccccc1C(=O)Nc1ccon1,0,0.30126098,9428 -10499,O=C(COc1ccccc1Br)NCc1ccccn1,0,0.14833564,19909 -10547,CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21,0,0.70183194,704 -10553,CO/N=C/NC(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.46606898,3696 -10555,C=CCOc1ccc2ccccc2c1/C=N/O,0,0.7091255,656 -10568,O=C(O)CCc1ncc(C(F)(F)F)cc1Cl,0,0.09022673,22965 -10588,Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccccc1,0,0.3166722,8642 -10589,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1,0,0.38301894,6006 -10628,Cc1noc(C)c1C(=O)N1CCOCC1,0,0.18122375,17500 -10643,CC(C)(C)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1,0,0.28492612,10293 -10657,CN(C)/C=N/C(=S)Nc1ccccc1F,0,0.4938689,3184 -10658,CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N,0,0.45899776,3870 -10680,COCCNC(=O)c1nn2cccnc2c1Cl,0,0.19635174,16358 -10705,CCn1c(C)c(C(C)=O)c(SC)nc1=S,0,0.22811912,14096 -10729,O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1c1ccccc1,0,0.60842377,1511 -10776,Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1,1,0.8542352,140 -10790,Cc1ccccc1-c1noc(-c2ccccc2F)n1,0,0.3701948,6446 -10797,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1,0,0.6030197,1576 -10799,CC(C)Oc1ccc(C2CC(=O)N(c3ccccc3)C2=O)cc1,0,0.41684288,4951 -10813,C=C(c1ccccc1)P(=O)(O)O,0,0.3006573,9451 -10841,CCCC1=C/C(=C/c2ccc(-c3ccccc3OC)o2)C(=O)O1,1,0.75705105,442 -10845,CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc(Br)cc2)C1,0,0.18484758,17227 -10876,Cc1ccc(CO/N=C\Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1,0,0.46323255,3762 -10891,CCCc1nc2ccccc2n1CCOC,0,0.23613966,13500 -10896,CCCSc1nc(C)c2cc(C)cc(C)c2n1,0,0.46897876,3626 -10897,COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2cc(OC)ccc2OC)c1,0,0.51687837,2814 -10898,COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(Br)cc1,0,0.46743655,3663 -10908,CC1(C(=O)Nc2nnc(C(C)(C)C)s2)Cc2ccccc2C(=O)O1,0,0.27507782,10862 -10910,CCOC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1ccc(Cl)cc1,1,0.39868045,5481 -10935,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1,0,0.62697834,1316 -10936,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(F)cc1,0,0.6483814,1125 -10962,Cc1c(O)ccc2c(CN3CCN(CCO)CC3)cc(=O)oc12,0,0.30184707,9402 -10982,C=CCn1c(-c2ccc(OC)cc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.40415245,5322 -10985,COCc1[nH][nH]c(=O)c1C=Nc1ccc(F)cc1F,0,0.2880324,10110 -10990,Cc1nc(CSc2ccc(Cl)cc2)cc(NCc2ccccc2)n1,0,0.45988885,3849 -10991,COc1cccc(CNc2cc(CSc3ccc(Cl)cc3)nc(C)n2)c1,0,0.36661664,6573 -11010,COc1cccc(-n2nc(-c3ccnn3-c3ccc(F)cc3)c(=O)n(C)c2=O)c1,0,0.30577794,9183 -11027,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1,0,0.31970346,8501 -11051,O=C(CCCO)c1ccc2c(c1)OCCO2,0,0.22212411,14486 -11055,COc1ccccc1NC(=O)CCCC(=O)OCC(F)(F)C(F)F,0,0.17497256,17979 -11058,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.16569325,18619 -11065,CCCc1cc(=O)[nH]c(Nc2ccc(O)cc2)n1,0,0.32887596,8068 -11100,CSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.39092603,5737 -11104,O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1,0,0.35204014,7083 -11108,CC(C)C[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O,0,0.21340501,15165 -11146,CCC(C)(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,0,0.2548037,12191 -11159,O=C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1,0,0.17880625,17686 -11188,COc1ccc(OC)c(CNc2ccc(F)c(Cl)c2)c1,0,0.4415584,4297 -11189,COc1ccc(CC(C)N2CCN(c3ccccc3)CC2)cc1OC,0,0.17623451,17887 -11194,NC(=O)C1CCCN(CCc2ccccc2)C1,0,0.24549462,12873 -11195,Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cnccn2)c1C(=O)OC(C)C,0,0.3179028,8578 -11213,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc(Cl)cn1,0,0.25828284,11973 -11214,CCCc1cc(=O)n2[nH]c(-c3ccco3)nc2n1,0,0.30054605,9455 -11221,Cc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,0,0.12248658,21528 -11229,N#CCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1,0,0.24530922,12882 -11242,CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C,0,0.4040823,5325 -11298,CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.21571757,15000 -11329,CC(C)OP(=O)(OC(C)C)c1nc2ccccc2c(Nc2ccccc2)c1Cl,0,0.46348307,3755 -11332,CC1=C(C(=O)OC(C)C)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.46221787,3788 -11342,Cc1ccc(P(=O)(CO)c2ccc(C)cc2)cc1,0,0.19039376,16830 -11359,CC(=O)NC(SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl,0,0.5198928,2757 -11367,CC(C)CCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.19638382,16356 -11378,COC(C(=O)Nc1ccc(F)c(F)c1)c1ccccc1,0,0.22716951,14171 -11400,CC(=O)c1cccc(NC(=O)Nc2ccc(C)cc2)c1,0,0.2481129,12697 -11408,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1,0,0.29866877,9561 -11419,CCSc1nc(C)c(C(C)=O)cc1C#N,0,0.28865284,10067 -11425,Cc1ccc(-n2c(O)c(C=NCCN(C)C)c(=O)[nH]c2=O)cc1,0,0.31497365,8727 -11440,Cc1c(NC(=O)c2ccc(Br)o2)cccc1C(=O)O,0,0.08312523,23167 -11441,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C,0,0.13288905,20930 -11443,COc1ccccc1CC(=O)Nc1ccccc1O,0,0.2312071,13867 -11450,CCOC(=O)CSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1,0,0.55363363,2204 -11455,O=C1CC(c2ccco2)CC(O)=C1C=Nc1ccc(Br)cc1,0,0.43392533,4507 -11460,NC(=O)c1cc2cc(Br)ccc2oc1=NCc1ccccc1,0,0.504054,3009 -11476,CCCS(=O)(=O)n1nc(-c2ccc(C)cc2)cc1N,0,0.4063484,5261 -11484,CCOCCCNC(=O)C(NC(=O)c1ccc(=O)[nH]c1)c1ccc(C)cc1,0,0.19428295,16524 -11508,Cc1cc(C)c(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)c(C)c1,0,0.54438066,2359 -11530,CCOc1ccccc1NC(=O)c1ccoc1C,0,0.34246507,7474 -11534,CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1,0,0.17590848,17915 -11536,CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.4352872,4467 -11537,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.20846972,15495 -11549,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,0,0.19766784,16262 -11550,CCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,0,0.23547263,13564 -11553,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.24725004,12757 -11562,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,0,0.2794068,10626 -11593,CCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.39278004,5688 -11595,Cc1cccc(C)c1NC1=NC(=S)N(c2ccccc2)C12CCOC(C)(C)C2,0,0.30784664,9073 -11607,Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C,0,0.27576646,10827 -11643,COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.5400351,2440 -11664,CCCCCCCCCCNC(=O)C(=O)Nc1ccccn1,0,0.26574203,11472 -11669,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)o1,0,0.20692152,15605 -11677,CC(C)(C)NC(=O)CC(c1ccccc1)c1ccccc1O,0,0.2355612,13554 -11699,CCC1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O,0,0.3293778,8046 -11716,OCCNCCCCOc1ccc(F)cc1,0,0.25325167,12318 -11717,COC(=O)CNC(=O)c1ccccc1F,0,0.1318642,21003 -11729,Fc1ccc(CN2CCN(c3ncccn3)CC2)cc1,0,0.23722741,13416 -11751,O=C(O)c1ccc(Sc2nnc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1,0,0.21873902,14765 -11776,CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.25449774,12224 -11784,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1cccs1)cn2C,0,0.13955377,20472 -11794,Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.19149691,16736 -11803,CCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,0,0.3805341,6078 -11820,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3cccs3)CC2)c(C)o1,0,0.25457612,12216 -11835,CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,0,0.58550817,1789 -11846,CCN(Cc1ccccc1)C(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1,0,0.17489661,17985 -11866,CC(C)c1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)cc1,0,0.19288984,16641 -11881,CCN(CC)C(=O)Nc1ccccc1C,0,0.21590032,14993 -11884,CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1,0,0.23543654,13569 -11898,COc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1,0,0.4110787,5122 -11925,CCC1CCCCN1Cc1ccc(OC)c(C)c1C,0,0.26923296,11255 -11946,O=C(NC1C(=O)NNC1c1ccccc1)c1ccc(F)cc1,0,0.2852774,10265 -11950,Cc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3C)n2)cc1,0,0.10882173,22283 -11981,Cc1ccc(-c2noc(CCCc3ccccc3)n2)cc1,0,0.13907926,20509 -12002,CCc1ccccc1NC(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(OC)c1,0,0.23961405,13277 -12005,Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,0.3764995,6203 -12010,O=C(Nc1ccccc1Cl)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.42023742,4865 -12031,COc1ccc(OC)c(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1,0,0.4759396,3495 -12032,CCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12,0,0.33008087,8013 -12037,CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC,0,0.45975637,3851 -12052,CC(=O)C(=Nc1ccc(Cl)cc1Cl)NNc1cccc(Cl)c1,0,0.45725438,3899 -12079,COc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c(OC)c1,0,0.29425892,9780 -12085,CNC(=O)c1sccc1SCc1ccc(Cl)cc1Cl,0,0.26774165,11337 -12126,FC(F)(F)c1nnc2ccc(N3CCN(c4ccccc4)CC3)nn12,0,0.21612784,14977 -12147,COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O,0,0.4412296,4304 -12156,CCOc1ccc2[nH]c(C)c(CN3CCN(C)CC3)c(=O)c2c1,0,0.4936645,3186 -12162,COC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCC(C)CC1)C(C)C,0,0.07372865,23363 -12201,Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.22195908,14493 -12204,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.07814152,23279 -12209,CC(C)NC(=O)COc1ccc(Cl)cc1Cl,1,0.26081014,11799 -12212,C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1,0,0.6590589,1040 -12259,Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1,0,0.55421716,2195 -12287,Cc1ccc(C2NS(=O)(=O)N=C2N)cc1,0,0.19073644,16800 -12292,COc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC,0,0.5573961,2153 -12310,CC(=Nc1ccccc1)C1=C(O)CSC1=O,0,0.2724827,11034 -12332,Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1,0,0.259936,11867 -12340,COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,0,0.13466598,20805 -12349,Cn1c(=O)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21,0,0.5002059,3073 -12354,CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1,0,0.24232821,13095 -12367,CSc1nc(C)cc(OCCO)n1,0,0.28661337,10192 -12373,CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,0,0.29862756,9566 -12394,CN(C)CCCNC(=O)c1cc(Br)ccc1Cl,0,0.19596767,16400 -12404,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.33981848,7587 -12426,CSc1ccccc1C(=O)NC1CCCCC1,0,0.1725479,18140 -12443,CC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1,0,0.17126334,18213 -12445,Cc1cc(Cl)cc(Cl)c1OCCOc1cccc2cccnc12,0,0.5636587,2065 -12448,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1,0,0.5860651,1780 -12465,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1,0,0.3646365,6634 -12490,CC(=O)c1ccc(NC(=O)CSc2nccn2CCc2ccccc2)cc1,0,0.22670992,14191 -12498,Cc1cccc(C)c1N/C=C/c1onc(C)c1[N+](=O)[O-],0,0.6479467,1128 -12528,COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.2907808,9958 -12541,Cc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1,0,0.40197647,5382 -12608,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1,0,0.13235337,20965 -12613,COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1OC,0,0.4193582,4886 -12616,Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CCCO2)c1C(=O)OC(C)C,0,0.13671425,20655 -12617,COc1ccccc1/C=C/CN1CCN(c2ccccc2)CC1,0,0.45227692,4025 -12629,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(Cl)c3)c2)CC1,0,0.24932294,12614 -12637,CCOc1cccc2sc(=NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c12,0,0.40541235,5287 -12645,CN(C)C(C/C=N/OCc1cccc(Cl)c1Cl)=C(C#N)C#N,0,0.45447028,3966 -12653,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C,0,0.31908935,8533 -12681,COc1cc(OC)cc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)n3[nH]2)c1,0,0.54242194,2393 -12687,Cc1ccc(CN=Cc2[nH]c3ccc(Br)c(Cl)c3c2O)cc1,0,0.52452815,2690 -12691,CC(C)c1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.079887666,23235 -12698,CC(=O)Nc1nnc(-c2ccc(Cl)s2)o1,0,0.21580833,14996 -12702,O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2,0,0.46086007,3821 -12723,COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2C)cc(OC)c1OC,0,0.44425023,4222 -12743,Cc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.37848595,6128 -12766,CCOC(=O)CSc1snnc1-c1ccccc1,0,0.13538484,20756 -12780,CC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.21819672,14813 -12785,CCN1CCC2(CC1)NC(CO)(CO)CO2,0,0.2583712,11969 -12791,CCn1c(N)c(C(=O)NCCOC)sc1=S,0,0.3214471,8419 -12821,C=CCN1C(=O)C(CC(=O)Nc2ccc(C)cc2)SC1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.24120122,13167 -12823,CCC(C)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.19895555,16163 -12849,Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.26720136,11372 -12859,CCOc1ccc(NS(=O)(=O)c2ccc(OCC)c3ncccc23)cc1,1,0.51982236,2761 -12870,CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.10981637,22235 -12875,CC(C)Sc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2,0,0.09372763,22857 -12878,CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,0,0.37854934,6127 -12902,CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1,0,0.2618401,11736 -12925,CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.25039577,12530 -12942,CCCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC,0,0.19895062,16164 -12943,Clc1ccc(-c2n[nH]c3c2CCC3)c(Cl)c1,0,0.57194996,1952 -12955,O=C(Nc1ccc(Cl)cc1Cl)C1=Cc2ccccc2OC1,0,0.63015974,1290 -12957,COc1ccc(CN2C(=O)c3cccnc3C2O)cc1,0,0.3298832,8020 -12996,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OCC,0,0.13522172,20768 -13001,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCN3CCCCC3)c(=O)c2c1,0,0.2350094,13609 -13030,COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1,0,0.61776066,1410 -13041,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCC2(CC1)OCCO2,1,0.3806844,6072 -13068,O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1Cl,0,0.5371258,2488 -13070,Cc1cc(C)cc(-n2cnc3cc(C(=O)O)ccc32)c1,0,0.3128364,8835 -13105,COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1,0,0.26262423,11697 -13114,CC(C)CCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.24905533,12628 -13134,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)n1,0,0.3506627,7138 -13152,COc1cc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc(OC)c1,0,0.31756383,8600 -13160,CCC(=O)NCCc1nc2ccccc2n1CC,0,0.16938436,18361 -13165,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1,0,0.26663965,11404 -13178,Cc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1,0,0.31416962,8776 -13191,Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12,0,0.7897873,307 -13220,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c1,0,0.31528962,8714 -13256,COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)c(=Nc2ccc(F)c(Cl)c2)s1,0,0.42267987,4807 -13261,CCCCOC(=O)Nc1nnc(CC)s1,0,0.19896896,16161 -13273,Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.09969703,22651 -13279,Cc1ccc(/C(O)=C2/C(=O)C(=O)OC2c2ccc(Cl)cc2)cc1,0,0.61564845,1432 -13283,CCOc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1,0,0.3059917,9166 -13305,CCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1,0,0.24416071,12972 -13331,COCCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12,0,0.20750451,15562 -13389,Cn1cnnc1SCC(=O)N1CCc2ccccc21,0,0.10106189,22602 -13397,CC(=O)Oc1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.07901641,23259 -13400,CCN(CC)S(=O)(=O)c1cc(OC)c(Cl)cc1Cl,0,0.34277198,7457 -13404,CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1,0,0.19790967,16241 -13409,Cc1ccc(O)c(-c2cc(C(F)(F)F)[nH]n2)c1,0,0.45196286,4035 -13466,COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.3177249,8590 -13476,CCOC(=O)C1CCCN(Cc2cccs2)C1,0,0.18239224,17404 -13483,COc1ccc(C)cc1NC(=O)CCCN1C(=O)CCC1=O,0,0.16661316,18547 -13492,Cc1ccccc1NC1(C#N)C(=O)Nc2ccccc21,0,0.4826528,3367 -13494,COc1cccc(CN2CCSCC2)c1,0,0.29386976,9804 -13498,CCOC(=O)c1ccccc1NC(=O)c1cccc(F)c1,0,0.23758039,13392 -13505,Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,1,0.40538982,5289 -13512,Cc1cc(OCC(=O)NCC(C)C)cc(C)c1Br,0,0.21956493,14701 -13571,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1,0,0.35959774,6817 -13580,Cc1c(C(N)=O)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.19238394,16674 -13583,Cc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1,0,0.28094757,10540 -13601,COc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1,0,0.19795264,16239 -13610,COc1cc(=O)n(C)c2ccccc12,0,0.3057679,9184 -13616,CCOC(=O)c1nc(Nc2ccccc2)c2ccccc2n1,0,0.44832465,4121 -13627,COc1ccc(CNc2cccc(F)c2)cc1Br,0,0.3641938,6650 -13632,Cc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,0,0.39336962,5663 -13650,CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC,0,0.119123146,21720 -13653,Cc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1,0,0.45456663,3964 -13654,O=C(CCN1C(=O)c2ccccc2C1=O)N(CCO)Cc1ccccc1,0,0.23485287,13616 -13659,O=C(NCc1ccncc1)Nc1cccc(Cl)c1,0,0.23277134,13748 -13666,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2)cc1,0,0.15871134,19117 -13689,O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21,0,0.43078256,4597 -13698,CCOC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.2734571,10962 -13731,O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.17527749,17957 -13741,COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1,0,0.5577589,2151 -13757,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1,0,0.577115,1896 -13803,O=C(O)Cn1c(SCc2cccc3ccccc23)nc2ccccc21,0,0.3209184,8441 -13819,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1,0,0.21780428,14848 -13826,COC(=O)CC/C(O)=C1/C(=N)CC(C)(C)CC1=O,0,0.11181867,22148 -13851,Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1,0,0.32913366,8053 -13879,COC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.22702785,14178 -13883,CCOC(=O)CCC(=O)N1CCOCCOCCOCC1,0,0.15963219,19042 -13889,CN(C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.106643155,22368 -13896,Cc1ccc(CSCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.19448987,16508 -13929,COc1ccc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)cc1OC,0,0.6637903,988 -13932,CON1C(=O)CN(C(C)=O)C1c1ccc(Cl)cc1Cl,0,0.089616,22981 -13950,Cc1cc(=O)n2nc(-c3ccc(C(F)(F)F)cc3)sc2n1,0,0.41845113,4909 -13951,COc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1,0,0.23730713,13410 -13971,O=C1CSC(c2c(F)cccc2Cl)N1c1cccc(F)c1,0,0.2637383,11619 -13976,COc1cccc(CNC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1OC,0,0.23803799,13362 -13978,CCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1,0,0.24998027,12568 -13982,CCOC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1,0,0.5024537,3037 -14001,COCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.18413405,17282 -14013,Clc1ccc(-c2nnc3cccc(Cl)n23)c(Cl)c1,0,0.46548393,3712 -14030,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2,0,0.7169435,625 -14057,COc1ccc(C(=S)N2CCCC2)cc1OC,0,0.22768874,14135 -14065,COCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1,0,0.23654066,13464 -14071,Cc1ccc(Cn2cnc3ccccc32)cc1,0,0.36122772,6755 -14097,COc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1,0,0.13390072,20863 -14103,COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1,0,0.20071456,16048 -14112,COc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C(C)=O)cc1,0,0.32477352,8267 -14130,O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NC1CC1,0,0.19839463,16212 -14141,Cc1ccc(CNC(=O)Cc2cccs2)cc1,0,0.29576242,9707 -14169,CCCCOC(=O)Nc1cccc(C(=O)OCC)c1,0,0.17285614,18123 -14175,CCC(C)NC(=O)COc1ccc(Br)c(C)c1,0,0.16485967,18669 -14179,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1,0,0.4327892,4546 -14202,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1,0,0.23424302,13649 -14226,CC/C(C)=N\Nc1nnc(Cl)c2ccccc12,0,0.44061306,4321 -14240,Cc1ccc(C(=O)NNC(=O)c2ccc(SCC3CCCO3)c([N+](=O)[O-])c2)cc1,0,0.29892755,9547 -14246,CCCCOC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O,0,0.15565825,19373 -14258,CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1,1,0.3340208,7840 -14268,Cc1ccccc1CNC(=O)c1ccccc1N,0,0.23576717,13533 -14269,CCOc1ccc(C(=S)N2CCOCC2)cc1OCC,0,0.19967347,16116 -14279,CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCCC(C)O2)cc1,0,0.3754014,6247 -14282,COc1ccc(CCNC(C)=O)cc1,0,0.23288901,13742 -14296,COc1ccc2oc(=O)c(C(C)=O)cc2c1,0,0.3648108,6629 -14301,CCCCP(=O)(CCCC)Cc1ccccc1,0,0.28675067,10183 -14307,CCOc1ccc2c(C)cc(=O)oc2c1OCC,0,0.50719583,2967 -14313,COc1ccc(OC)c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1,0,0.35906693,6832 -14318,O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.154664,19448 -14322,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1C,0,0.16981988,18328 -14325,COc1ccc(C)cc1S(=O)(=O)NCCc1ccccc1,0,0.24863465,12655 -14335,C/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F,0,0.4366124,4439 -14350,CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.21310274,15185 -14364,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1,0,0.187088,17067 -14367,COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C,0,0.25164607,12428 -14371,Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F,0,0.44256765,4264 -14374,CCCNS(=O)(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1,0,0.14167781,20334 -14392,O=C(CN1CCOCC1)Nc1ccccc1Cl,0,0.1646092,18694 -14447,CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1,0,0.26986894,11215 -14462,CCn1c(-c2nonc2NC(=O)c2ccccc2)nc2ccccc21,0,0.6088321,1503 -14463,CCOC(=O)C(NC(=O)NC1CCCCC1)(c1ccccc1)C(F)(F)F,0,0.12821323,21200 -14473,C=CCn1c(SCCOc2ccc(OC)cc2)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C,0,0.3403627,7570 -14475,CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCCOc1ccc(OC)cc1,0,0.08230013,23192 -14491,COC(=O)C1=C(C)NC(=O)NC1c1ccsc1,0,0.17484792,17991 -14499,COc1ccc(CN2CCCCC2C)cc1C,0,0.21295035,15198 -14500,COc1ccc(CN2CCOCC2)cc1OC,0,0.24473456,12927 -14514,C=CCN(CC=C)Cc1ccc(C(=O)OC)o1,0,0.36641735,6577 -14518,COC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.50245345,3038 -14541,C=CCNC1=C(Cl)C(=O)N(c2cccc(Cl)c2Cl)C1=O,0,0.6232342,1348 -14544,CCOC(=O)c1ccc(Nc2ncnc3ccc(C)cc23)cc1,0,0.5900377,1744 -14556,O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1,0,0.7026201,696 -14559,c1ccc(-c2nnc(-c3ccncc3)o2)cc1,0,0.2525588,12361 -14567,Cc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)c(O)c1,0,0.3799898,6088 -14570,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1C,0,0.21029726,15382 -14595,CC1CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1,0,0.34135512,7529 -14613,O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2,0,0.34807795,7258 -14614,CCCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,0,0.33939528,7607 -14619,COc1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1,0,0.47011954,3600 -14631,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1,0,0.33257666,7912 -14634,O=C(Nc1cccnc1)c1ccc(COc2ccccc2Cl)o1,0,0.36341995,6680 -14661,COc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)cc1,0,0.5360537,2507 -14666,O=C(NC1CCCC1)c1ccc(Br)o1,0,0.15356623,19538 -14699,CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(OCC)c(OCC)c1,0,0.28954053,10019 -14702,CSc1cccc(NC(=O)CSc2ccc(Cl)cc2)c1,0,0.26416838,11583 -14711,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccccc1,0,0.16106872,18957 -14737,COC(=O)CNC(=O)c1cccc(F)c1,0,0.11785092,21801 -14752,Cc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1,0,0.37147325,6407 -14780,CCOC(=O)c1cnc2nc(C(F)(F)F)[nH]n2c1=O,0,0.18793859,16999 -14814,CCCCc1ccc(NC(=S)NCc2cccs2)cc1,0,0.41513318,5017 -14817,CC12CC3(C)CC(C)(C1)CC(C(=O)NC1=NCCS1)(C2)C3,0,0.2139861,15128 -14844,Cn1cnc(S(=O)(=O)NCc2ccccc2)c1,0,0.24675626,12795 -14866,CCN1C(=O)CSc2ccc(C(=O)NCc3ccc(OC)cc3)cc21,0,0.23907249,13299 -14875,COc1ccc(N(CC(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.22074604,14594 -14910,COC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1,0,0.46876165,3632 -14912,Cc1nn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1Cl,0,0.64054805,1187 -14914,CCCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1,0,0.21774837,14852 -14923,O=C(CCn1cccc1)Nc1ccc(F)cc1,0,0.13277842,20938 -14924,CCC(Cc1ccccc1)NC(=O)CCn1cccc1,0,0.16342175,18786 -14929,CCC(C(=O)NCc1ccccc1OC)n1nc(C)n2c(cc3occc32)c1=O,0,0.13135634,21039 -14964,CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CCC)C2)cc1,0,0.20944916,15425 -14972,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.16141272,18936 -14989,CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1,0,0.35581625,6941 -14991,Cc1cc(OCc2nc(-c3cccs3)no2)cc(C)c1Cl,0,0.36677366,6562 -14999,CCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O,0,0.2534244,12305 -15011,O=C1Nc2ccccc2N(O)N1c1cc(-c2cccc(Cl)c2)no1,0,0.5379208,2477 -15039,COc1ccc(N2C(=O)CCC(C(=O)NCc3ccccn3)C2c2ccc(F)cc2)cc1,0,0.15463552,19450 -15065,Cc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2)cc1,0,0.2841863,10344 -15099,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)CCc3ccco3)c(C)n2n1,0,0.37276295,6353 -15116,CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.27127665,11120 -15139,Cc1cccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c1,1,0.89584714,69 -15140,O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCOCC1,0,0.14280285,20256 -15145,COc1cc(OC)cc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1,0,0.16538131,18637 -15158,COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,0,0.09725262,22749 -15180,Cc1oc(-c2ccccc2Cl)nc1CS(=O)CC(=O)NCc1cccs1,0,0.24854699,12665 -15192,Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)c(C)c1,0,0.270317,11192 -15196,CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC(C)CC)c1C,0,0.091221526,22939 -15216,O=C(O)C1CCC(=O)N1Cc1ccc(F)cc1,0,0.13181259,21011 -15232,CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1,0,0.12133528,21605 -15237,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16024588,19009 -15243,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccccc1Cl,0,0.12747051,21250 -15252,Cc1cccc(N2C(=O)CSC2c2cccnc2)c1,0,0.20057265,16057 -15260,CSc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.33809015,7655 -15289,Cc1ccc(C(=O)NC2CCCCC2)cc1,0,0.29111326,9946 -15290,S=c1[nH]c2cc(Cl)ccc2s1,0,0.4186547,4904 -15296,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccco1,0,0.30562794,9191 -15326,Cc1cc(NC(=O)c2cc3ccccc3oc2=O)no1,0,0.4428469,4254 -15339,O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1,0,0.15407215,19498 -15353,CCCN=C(C)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O,0,0.5424103,2394 -15363,COc1ccccc1/C=N/Nc1nccnc1Cl,0,0.59917116,1629 -15399,C=CCSc1nc(C)c2cc(C)cc(C)c2n1,0,0.48090583,3393 -15401,COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)c1,0,0.53251606,2559 -15402,CCOc1ccc(Cc2nnc(SCC(N)=O)n2C)cc1,0,0.10888406,22278 -15403,CCOC(=O)C(C)Oc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC,0,0.33042172,7999 -15425,C=CC(=O)Nc1ccc(Br)cc1,0,0.4392518,4359 -15460,COc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1,0,0.3600082,6795 -15473,O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=C(c2ccccc2)CC1,0,0.47491458,3512 -15489,Cc1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1,0,0.09367071,22862 -15506,O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1,0,0.18096535,17522 -15526,CC(=O)OCCNC(=O)c1cccnc1,0,0.19351444,16588 -15532,CSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1,0,0.38635746,5899 -15551,CC1CCc2cc(F)ccc2N1C(=O)c1cnc2sccn2c1=O,0,0.33759546,7680 -15557,Cc1cc(NC(=O)Cc2ccccc2)nc2c1c(=O)oc1ccccc12,0,0.42385975,4771 -15588,CC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1,0,0.13910773,20505 -15603,CCOC(=O)CSc1ncc(-c2ccccc2)nn1,0,0.19448651,16509 -15606,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCCOC)cc1,0,0.22879238,14041 -15612,CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC,0,0.29766974,9619 -15616,O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1,0,0.24773681,12717 -15630,CCOC(=O)c1cc(NC(=O)Nc2ccccc2OC)c(C)nc1C,0,0.38117367,6050 -15654,O=C1CC(N(C(=O)c2ccco2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1,0,0.24332726,13027 -15660,Cc1c(NC(=O)C2(c3ccccc3)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.28190526,10478 -15728,COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1,0,0.3322021,7928 -15750,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1,0,0.24393657,12992 -15756,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22079007,14589 -15768,CCOC(=O)c1c[nH]c2c(Cl)c(Cl)ccc2c1=O,0,0.46516308,3718 -15782,CC(C)(C)c1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2cccs2)cc1,0,0.22599113,14246 -15783,CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1Cl,0,0.4140896,5038 -15787,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccc(Cl)cc1,0,0.17513977,17968 -15795,Cc1ccc(-n2nc(C)c3c(C)cc(=O)[nH]c32)cc1,0,0.5769461,1899 -15803,CCCc1ccc(OC(=O)c2cccs2)cc1,0,0.14628492,20042 -15827,COc1ccc(CCC(N)=O)cc1OC,0,0.1759749,17907 -15838,O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1,0,0.18704322,17070 -15844,COC(=O)COc1ccc(=O)n(-c2ccccc2)n1,0,0.18755464,17032 -15888,Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1,0,0.3493049,7203 -15893,COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,0,0.7862813,327 -15894,CCC(C)N=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.3761251,6214 -15905,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)SC1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.32720444,8151 -15909,O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1,0,0.20402277,15810 -15911,CCOC(=O)CN1NC2(CCC(C(C)(C)C)CC2)NC1=S,0,0.38641715,5898 -15912,C=CCSc1nnc(-c2nnc(SCC=C)n2CC)n1CC,0,0.34520817,7373 -15916,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)N(C)C)c1C,0,0.28409356,10349 -15921,COc1ccc(N2CC(C(=O)OCC(=O)c3ccccc3)CC2=O)cc1,0,0.16737907,18498 -15926,COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1,0,0.40556315,5285 -15934,COC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.31559354,8697 -15942,COC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1,0,0.22992642,13960 -15952,COc1ccccc1NC(=S)NCc1ccco1,0,0.31326818,8819 -15985,COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1,0,0.37097853,6421 -16001,COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1,0,0.36496624,6622 -16052,COc1ccc(CN2CCCCC2C)cc1OC,0,0.23345286,13705 -16091,COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.36592478,6591 -16104,Cc1ccc2nsnc2c1S(=O)(=O)N1CCOCC1,0,0.25915307,11923 -16105,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1,0,0.15274055,19588 -16113,Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O,0,0.33148107,7951 -16149,NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1,0,0.47394943,3530 -16153,CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCc1ccccc1-2,1,0.6532127,1083 -16166,CCc1cccc(CC)c1NC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.39180553,5713 -16181,Cc1ccc2cc(S(=O)(=O)NCCC(=O)O)ccc2c1,0,0.23158821,13833 -16185,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22097424,14574 -16205,CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O,1,0.82283986,215 -16211,COC(=O)C(C)N(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C,0,0.32066154,8454 -16219,COc1ccc2c(c1OC)C(=O)OC2CC(=O)O,0,0.08297733,23176 -16238,CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1,0,0.26166108,11753 -16240,COc1ccc(-c2cc3nc[nH]c(=O)c3s2)cc1,0,0.5175368,2803 -16247,Cc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1C,0,0.56991816,1987 -16255,Cc1n[nH]c(=O)nc1NC(C)c1ccccc1,0,0.2597447,11881 -16278,c1ccc2cc(CN3CCOCC3)ccc2c1,0,0.31362307,8805 -16287,CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.294946,9749 -16320,Cc1cn(S(=O)(=O)c2ccc(Br)cc2)cn1,0,0.3779587,6150 -16341,CC(C)Oc1ccc(C(=O)NC2CCCCC2)cc1,0,0.2904697,9971 -16369,CCOC(=O)C1CCCCN1Cc1cccc(F)c1,0,0.1383565,20547 -16374,COc1ccccc1N1CCN(C2CCCC(C)C2)CC1,0,0.2355221,13558 -16402,CC(/C=C/c1ccco1)=N\NC(=O)c1cccnc1,0,0.69434094,755 -16406,Cc1ccc(C(=O)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)cc1,0,0.2235507,14414 -16446,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2)CC1,0,0.26480928,11539 -16452,COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)NCc2ccco2)cc1OC,0,0.58096445,1848 -16463,COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.25823998,11978 -16467,COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C,0,0.3964258,5562 -16477,CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1,0,0.20432425,15788 -16492,Brc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)o1,0,0.44461584,4213 -16493,COc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.1752203,17962 -16507,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,0,0.2284516,14071 -16537,COc1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15864398,19128 -16552,CC(C)C(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.23305975,13730 -16561,CCCC(O)(c1ccc(Cl)cc1)C(CN1CCOCC1)c1ccccc1,0,0.40068,5422 -16562,CCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1,0,0.30456516,9249 -16564,CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.28643095,10201 -16578,CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1,0,0.26638475,11421 -16614,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.1931871,16620 -16625,COc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1,1,0.23240525,13778 -16637,Cc1ccccc1NC(=S)NN1CCN(C)CC1,0,0.31271505,8838 -16652,COC(=O)C1=C(C)N(CC(C)C)C(=O)C1,0,0.092589654,22891 -16656,CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.060670625,23520 -16660,COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1,0,0.16440102,18710 -16663,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccs2)CC1,0,0.18938795,16900 -16706,COCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O,0,0.2213813,14547 -16718,COc1cc2[nH]c(=S)nc(NCCCOC(C)C)c2cc1OC,0,0.37703723,6183 -16758,Cc1cccc(OCC(=O)Nc2cccc3nsnc23)c1,0,0.30663997,9133 -16814,CSc1ccccc1NC(=O)c1cc(C(C)C)on1,0,0.2905288,9969 -16823,COc1cccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1,0,0.21141715,15294 -16835,C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S,0,0.3402424,7575 -16854,CCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.17786252,17756 -16862,CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1,0,0.31501356,8725 -16871,CC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)cc2)CC1,0,0.27149495,11095 -16876,CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1,0,0.36829758,6516 -16877,COC(CNC(=O)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)OC,0,0.19100788,16774 -16897,CCOC(=O)c1c(NC(=O)c2cc(C(C)C)on2)sc(C(C)=O)c1C,0,0.3505933,7140 -16902,Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1,0,0.22459126,14339 -16906,O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2)CC1,0,0.13428386,20836 -16908,CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCC(OC)OC)cc3)c(=O)c2cc1OCC,0,0.2254816,14279 -16932,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.117543295,21814 -16941,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N(C)Cc1ccccc1,0,0.19767874,16260 -16950,COc1cc(-c2nc3cnccn3c2Nc2ccc(C(C)C)cc2)ccc1O,0,0.65966856,1030 -16959,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1F,0,0.32826838,8100 -16984,O=C(O)CN1CCN(Cc2ccc(Cl)cc2)C1=O,0,0.1622769,18872 -16990,Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1,0,0.30078524,9446 -17001,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1,0,0.21020654,15387 -17023,CC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.094391786,22841 -17036,CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1,0,0.16928168,18370 -17052,COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1,0,0.40480807,5306 -17056,O=C(NNC(=O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1)c1ccc(F)cc1,0,0.21510863,15049 -17076,CCC(C)NC(=O)CSc1ncccc1C(=O)O,0,0.074525364,23351 -17078,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.14935133,19836 -17093,CCN(CC)C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.13453044,20818 -17127,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1,0,0.24045645,13226 -17147,Cc1ccc(/C=C(/C#N)C(=O)NC(=O)Oc2ccccc2)cc1,0,0.2613789,11765 -17157,CC1CCCN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1,0,0.074188046,23357 -17163,Cc1ccc(NC(=O)CSCCc2ccccn2)nc1,0,0.10597455,22397 -17182,COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1,0,0.19212015,16697 -17183,Clc1ccc(OCc2nc(-c3ccc(Br)o3)no2)cc1,0,0.15605564,19339 -17186,Cc1cc(C)c(C#N)c(Sc2nnnn2-c2ccccc2)n1,0,0.45376974,3986 -17214,CCN1CCN(C(=O)c2cc3cc4ccc(OC)cc4nc3s2)CC1,0,0.34946477,7194 -17229,CC(C)CCNC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1,0,0.11661656,21868 -17230,COc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3ccsc3c2=O)cc1,0,0.13735738,20617 -17234,CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(OC)cc1,0,0.1150348,21949 -17236,COc1cc(NC(=O)CCc2nc(-c3cccs3)no2)cc(OC)c1OC,0,0.31682977,8638 -17246,COc1cc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc(OC)c1OC,0,0.16441302,18709 -17258,CC1CCCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1,0,0.04666471,23602 -17263,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1,0,0.21039148,15374 -17268,COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccco4)c(=O)c3c2)c1,0,0.2762936,10800 -17292,Cc1cc(C)cc(N2Cc3ccccc3C2)c1,0,0.49454167,3171 -17326,CCCCN(C(=O)Nc1ccc(OCC)cc1)C1CCN(C(C)=O)CC1,0,0.11963174,21693 -17345,Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1,0,0.5275171,2645 -17358,CCOC(=O)CC(NC(=O)c1ccco1)c1ccc(OC)cc1,0,0.11840214,21764 -17364,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccccc1,0,0.32831427,8097 -17369,CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N,0,0.15553226,19384 -17393,COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCC(C)CC2)s1,0,0.15921865,19077 -17396,O=S(=O)(c1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1,0,0.30277726,9341 -17399,COc1ccc(/C=N/Nc2nonc2N)cc1,0,0.6503786,1105 -17400,CCOc1ccc(Nc2cc(=O)oc3ccccc23)cc1,0,0.6477074,1129 -17405,COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)N=C1C,0,0.38174015,6037 -17408,O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1,0,0.80206263,265 -17410,COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)cc1,0,0.112194836,22129 -17412,COc1ccccc1/C=N/n1c(C)nnc1-n1nc(C)cc1C,0,0.49448687,3173 -17415,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.28572756,10236 -17422,COc1ccc(C2C(C(=O)O)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.2151566,15044 -17423,CCCCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.16614404,18579 -17431,CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(F)cc2)o1,0,0.15567668,19370 -17458,CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.25577638,12138 -17474,CCOP(=O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)OCC,0,0.24882098,12643 -17484,CCOc1ccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1,0,0.3628295,6696 -17503,OCCOc1nnnn1-c1ccccc1,0,0.25710082,12055 -17505,CCc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.35413462,7007 -17506,CCOc1ccc(OCC)c(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1,0,0.3116928,8889 -17522,COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(O)cc2)on1,0,0.46285132,3770 -17531,Cc1ccccc1NC1=C(Cl)C(=O)OC1NC(=O)c1ccccc1,0,0.43921575,4363 -17541,CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,0,0.11005523,22221 -17563,CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1,0,0.13106169,21056 -17567,COc1cc(C)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.17103814,18224 -17591,CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.34112528,7537 -17624,CN(CCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1ccccc1,0,0.10852709,22293 -17627,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccccn1,0,0.2503663,12531 -17648,COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)O)c1,0,0.17177343,18188 -17657,CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2[nH]c1=O,0,0.6006955,1605 -17698,CCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O,0,0.3418947,7504 -17722,CC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O,0,0.28831542,10088 -17738,CCSc1nc2c(sc3ccccc32)c(=O)n1C(C)C,0,0.45612085,3926 -17784,COc1ccccc1C1NC(c2ccccc2OC)C(C)C(=O)C1C,0,0.6059924,1545 -17794,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3C)ccc21,0,0.09828771,22709 -17808,Cc1ccc(C)c(N2CCN(C(=O)CNS(=O)(=O)c3cccs3)CC2)c1,0,0.25906473,11928 -17836,Cc1ccc2nc3c(nc2c1)-c1ccccc1C3=O,0,0.76274985,417 -17841,COc1cccc(C2=NOC(C(=O)NCCCn3ccnc3)C2)c1,0,0.3470153,7299 -17843,COc1ccc(C2=NOC(C(=O)NCCCn3ccnc3)C2)cc1,0,0.31781936,8585 -17846,CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccccc3)no2)cc1,0,0.20869337,15484 -17866,CC1CCC(C(=O)NC(C(=O)NCc2cccnc2)C(C)C)CC1,0,0.095296875,22811 -17878,COC(=O)C1C2C=CC3(O2)C1C(=O)N1C(c2ccco2)C(C)C(=O)C(C)C13,0,0.44850567,4114 -17883,COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1OC,0,0.62529874,1331 -17887,CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1)c1cccc(C)c1,0,0.23367302,13684 -17894,Cc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1,0,0.15858492,19133 -17905,CCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.110333495,22208 -17919,Cc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1C,0,0.28035954,10569 -17920,CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2cccnc2)cc1,0,0.21951483,14705 -17940,CC(C)(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.3148591,8736 -17945,CCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21,0,0.45071962,4067 -17957,CCOc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1,0,0.39512578,5612 -17958,CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C,0,0.42927238,4635 -17960,COC(=O)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1,0,0.27582982,10822 -17983,Cc1cc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)no1,0,0.18298692,17357 -17987,FC(F)(F)c1ccccc1NC(=S)NN1CCOCC1,0,0.21585786,14994 -17992,C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12,0,0.37974468,6094 -17995,CCc1c(C)nc(N)nc1N1N=C1SC,0,0.27129248,11119 -18014,O=C(c1ccccc1F)N1CCN(c2ncccn2)CC1,0,0.19266404,16659 -18049,Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1,0,0.12911327,21149 -18058,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc(Cl)s1,0,0.34249625,7472 -18065,CN(C)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.23568161,13541 -18071,Cc1ccn2cc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1,0,0.32137555,8422 -18097,CCC(C)C12CN3CCN(CC(C)(C3)C1=O)C2,0,0.23893793,13308 -18120,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1,0,0.34253344,7471 -18125,CCc1cn(S(=O)(=O)c2ccccc2OC)nc1N,0,0.2909467,9950 -18126,O=C(O)c1ccccc1-c1cc(=O)c2cc(Cl)ccc2o1,0,0.38768712,5850 -18157,COC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1C,0,0.30472687,9240 -18180,CCOc1cc(Br)c(C(=O)O)cc1OC,0,0.16008137,19016 -18183,CCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1,0,0.14603318,20058 -18188,O=C(Nc1nc(-c2ccccc2)cs1)c1cccnc1,0,0.30568704,9190 -18195,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1,0,0.38565382,5920 -18226,C=CCc1ccc(OCCOCCNCCCC)c(OC)c1,0,0.21196221,15255 -18229,OC(c1ccccc1)c1nccn1Cc1ccccc1,0,0.36022103,6786 -18232,CCCCCCCCS(=O)c1sc2nc(C)cc(C)c2c1N,0,0.46911106,3623 -18251,O=c1[nH]c2ccccc2n1Cc1ccccc1,0,0.29230705,9874 -18264,CCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1,0,0.18561842,17182 -18268,CCC(C)NC(=O)c1ccc(CSCc2cccc(F)c2)o1,0,0.11471966,21964 -18283,CCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.20291036,15881 -18285,Cc1nc(CC(=O)c2ccc(O)cc2O)cs1,0,0.4556832,3937 -18300,Cc1nc(-c2ccccc2)nc2[nH]ccc(=O)c12,0,0.457539,3893 -18303,C=CCOc1cc(C)nc(-c2ccccc2O)n1,0,0.44647023,4166 -18321,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1OC,0,0.10394464,22488 -18323,CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12,0,0.47262123,3549 -18325,COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1,0,0.30701402,9111 -18326,O=C(Nc1ccc(C(F)(F)F)cc1)c1cccnc1N1CCOCC1,0,0.29278544,9850 -18357,COC(=O)c1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1,0,0.292332,9871 -18362,COC(=O)c1cc(NC(=O)CSc2nncn2C)cc(C(=O)OC)c1,0,0.108332485,22300 -18366,O=C(Nc1ccc(F)cc1)c1cccnc1N1CCCCC1,0,0.2378887,13371 -18367,O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCCCC1,0,0.29798603,9599 -18371,COc1ccc(S(=O)(=O)NCc2csc(-c3cccnc3)n2)cc1,0,0.30253878,9357 -18374,Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1,0,0.2383323,13345 -18381,O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.19918442,16145 -18385,COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O,0,0.753556,459 -18392,COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1cccnc1,0,0.3253579,8242 -18400,O=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.7109304,645 -18416,Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1,0,0.44655153,4165 -18418,Cc1ccccc1OCc1nc2ccccc2c(=O)n1N,0,0.44484282,4211 -18427,C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],0,0.19152898,16731 -18429,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O,0,0.3373156,7695 -18481,CCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1,0,0.13659349,20661 -18482,CCOC(=O)C1CCCN(C(=O)Cc2ccc(C)cc2)C1,0,0.13996498,20442 -18508,O=C(NCCO)c1cccc(Cl)c1,0,0.24981102,12580 -18521,Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1,0,0.37206966,6379 -18524,O=C(CCCOc1ccc(Cl)cc1)NCC1CCCO1,0,0.20714839,15588 -18527,Clc1ccc(Sc2cnc3ccccc3n2)cc1,0,0.39588925,5585 -18537,COCCCNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.29778817,9612 -18538,Cc1cc(Br)ccc1OCC(=O)N1CCCCCC1,0,0.109675765,22239 -18548,Cc1cc(C)cc(N2C(=O)CC(N(C(=O)c3ccco3)c3cc(C)cc(C)c3)C2=O)c1,0,0.3871567,5866 -18555,CCOc1ccccc1NC(=O)Nc1cccc(C(C)=O)c1,0,0.22530505,14293 -18559,CCCCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.12104943,21620 -18566,CC(=O)NC1C(=O)N(CC(C)C)c2ccccc21,0,0.15982406,19028 -18572,Cc1ccc(CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1,0,0.23144512,13843 -18578,CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.25732246,12038 -18587,CC(=Nc1ccccc1)C1=C(O)COC1=O,0,0.2725435,11027 -18600,CC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2,0,0.25172326,12419 -18606,Cc1c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.13923848,20497 -18682,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccc(Cl)cc1Cl,0,0.19437055,16519 -18698,Cc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1,0,0.35202175,7086 -18707,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2Cl)N1,0,0.3033537,9314 -18726,CCC1=NC(c2ccc(OC)cc2)N(O)C1(C)C,0,0.32632264,8204 -18730,CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl,0,0.62133384,1370 -18739,CCCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1,1,0.82759064,201 -18748,COc1ccc(NC(=O)NCc2ccncc2)cc1,0,0.2174949,14868 -18751,N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1cccnc1,0,0.39933422,5461 -18764,CCC(CC)C(=O)NCCc1ccc(OC)cc1,0,0.19653147,16343 -18780,CCOc1ccc(CC(=O)NCCc2ccccc2)cc1,0,0.21395183,15129 -18810,CCC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,0,0.13844357,20544 -18817,Cc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1,0,0.6601972,1025 -18837,COc1ccc(C(=O)NCCc2cn3ccc(C)cc3n2)cc1,0,0.2801991,10586 -18858,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,0,0.17333505,18088 -18893,CSc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,0,0.30193147,9397 -18905,CC(NC(=O)c1ccco1)C1CCCO1,0,0.117830426,21803 -18906,CSc1ccccc1NC(=O)c1ccc(Cl)s1,0,0.37448102,6287 -18912,O=C(Nc1ccon1)c1ccccc1F,0,0.27689585,10768 -18924,Cn1ccs/c1=N\S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.3285826,8079 -18927,Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2,0,0.43282214,4545 -18938,CC(C)NC(=O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1,0,0.4179667,4921 -18958,Cc1cccc(-n2cnc(C(=O)N/N=C\c3ccc(Br)cc3)c2)n1,0,0.67904603,861 -18975,CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1CC(=O)OC)C(C#N)=C(N)Oc1ccccc12,0,0.24821487,12690 -18986,Cc1cc(Cl)ccc1OC(C)c1nnc(N)s1,0,0.32149366,8418 -19016,Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1,0,0.61071926,1478 -19021,Cc1cc2c(C)c(C)c(=O)[nH]c2cc1N,0,0.5751906,1913 -19031,CCCc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,0,0.2480323,12703 -19039,CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1,0,0.2449035,12912 -19048,Cc1nc2cccc(C)n2c(=O)c1Cl,0,0.3491621,7209 -19066,COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)c2ccccc2)c(C(F)(F)F)nn1C,0,0.5864027,1777 -19068,Cc1cc(C)cc(COn2ccnc2)c1,0,0.2930776,9836 -19085,CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.43555897,4460 -19089,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C)CC2)c1,0,0.25921288,11919 -19101,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1,0,0.21042733,15371 -19103,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.19112429,16761 -19116,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)n1,0,0.31149358,8899 -19124,C/C=C/C(=O)Nc1ccccc1Br,0,0.46720245,3670 -19130,C=CCOc1ccc(C(=O)NC2CCCCC2)cc1,0,0.34339538,7435 -19131,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.07522871,23333 -19132,O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)NC1CCCCC1,0,0.11178316,22152 -19148,COCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1,0,0.14358038,20205 -19154,Cc1ccc(OCC(=O)Nc2cccc3nsnc23)c(C)c1,0,0.3345876,7813 -19171,NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,0,0.7158318,629 -19174,Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,0,0.37494206,6270 -19176,Cc1ccc(OCc2cc(C(=O)Nc3ccccc3)oc2C)cc1,0,0.5146845,2850 -19232,COc1ccc(OCC(=O)Nc2ccccc2O)cc1,0,0.21046194,15365 -19240,CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.23501661,13607 -19259,Cn1cc(SCC(=O)N2CCCc3ccccc32)c2ccccc21,0,0.22025557,14642 -19275,COC(=O)CC1SC(=O)NC1=Nc1ccc(OC)cc1,0,0.22161926,14519 -19283,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1,0,0.34847632,7240 -19293,COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1,0,0.19572699,16417 -19294,Cc1cccc(CSc2nnnn2-c2ccccc2)c1,0,0.2652121,11519 -19317,CCOc1cc(CN2CCN(CCOCCO)CC2)ccc1OC,0,0.21960448,14697 -19321,CC1CN(Cc2ccccc2Cl)CC(C)O1,0,0.2472231,12761 -19352,Cc1ccc(C(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1,0,0.24062663,13212 -19366,O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1,0,0.4312599,4584 -19368,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C,0,0.23161305,13832 -19369,CCCc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1N,0,0.44628388,4172 -19375,Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1,0,0.51053375,2917 -19378,C=CCNC(=O)c1ccccc1NC(=O)c1cccc2ccccc12,0,0.4847904,3330 -19396,CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1,0,0.22474435,14326 -19408,CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(C(=O)OC)cc2)n1,1,0.6877859,792 -19440,O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1F,0,0.40926507,5177 -19442,O=C(c1cccc(Br)c1)N1CCCC1,0,0.22936976,13998 -19481,Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1,0,0.4842224,3342 -19509,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.11217003,22131 -19512,CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1,0,0.18865992,16949 -19551,CCC(=O)NC(C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.13518067,20770 -19553,Cc1ccc(C(=O)Nc2ccon2)cc1S(=O)(=O)N1CCOCC1,0,0.20560668,15694 -19571,Cc1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1,0,0.43587568,4456 -19582,CCC(C)(C)C(=O)Nc1ccc(C(N)=O)cc1,0,0.25729442,12041 -19585,C=CCSc1n[nH]c(-c2ccccc2)n1,0,0.24434215,12964 -19597,COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.27431688,10910 -19602,CCOC(=O)CSc1nc2ccc(N)cc2s1,0,0.24706465,12767 -19603,CC(NC(=O)c1ccco1)C1COc2ccccc2O1,0,0.13788646,20581 -19613,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(CC)s1,0,0.2819526,10474 -19621,COc1ccc(Cl)cc1N1Cc2ccccc2C1,0,0.41679353,4956 -19628,Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1,0,0.43908778,4369 -19632,CCC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.108607195,22290 -19636,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O,0,0.41066244,5134 -19652,CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCOCC1,0,0.2695037,11236 -19663,COc1ccc(C2SC[C@@H](C(=O)O)N2C(C)=O)cc1,0,0.14054066,20402 -19676,Cc1cc2nncn2c2ccccc12,0,0.27129358,11118 -19679,CCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1,0,0.3550281,6973 -19703,Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F,0,0.77671504,362 -19707,O=c1cc(-c2cccs2)oc2ccc(Cl)cc12,0,0.5469283,2320 -19713,CCn1c(=O)[nH]c2ccccc2c1=O,0,0.26803404,11319 -19726,CN1C(=S)SC(/[N+]([O-])=C\c2ccc(Cl)cc2)C1(C)C,0,0.45060351,4071 -19727,CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1,0,0.5424796,2391 -19737,COc1ccc2ccc3c(c2c1)N=C[C@]1(O3)N(C)c2ccccc2C1(C)C,1,0.747214,482 -19755,CCc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1,1,0.73180735,561 -19757,C=CCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.1805473,17555 -19812,CCCCCn1c(=NC(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,1,0.95783645,11 -19819,CS(=O)(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.23528187,13585 -19840,Cc1ccc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)o1,0,0.3109292,8922 -19880,COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nc(O)cc1=O,0,0.3042258,9266 -19883,Cc1cc(C)c(S(=O)(=O)n2ccc3ccccc32)c(C)c1,0,0.4601076,3841 -19890,CCCc1[nH]c(=O)c(C#N)c2c1CCCC2,0,0.2073358,15577 -19896,COc1ccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCC4)cc1,0,0.32239985,8373 -19899,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1,0,0.6072113,1526 -19910,Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N,0,0.39321828,5670 -19916,Cn1c(SCc2ccccc2)nnc1-c1cnccn1,0,0.13934395,20488 -19931,COc1cccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1,0,0.17723282,17803 -19943,CN(C)CCOc1ncnc2c1oc1ccccc12,0,0.3311075,7970 -19955,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2C)n1,0,0.2181812,14817 -19960,Cc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.19629766,16364 -19966,COCc1cc(=O)n2[nH]c(SCc3ccccc3)nc2n1,0,0.17844842,17715 -19985,COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1OC,0,0.3368132,7715 -19988,COc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC,0,0.5507441,2247 -19993,CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1,0,0.46714735,3672 -20003,Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)cc1,0,0.23769534,13385 -20016,Cc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1,0,0.36838946,6514 -20018,COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC,1,0.7490937,478 -20044,CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,0,0.32017902,8483 -20062,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC,0,0.5288079,2631 -20105,CON(c1nc(N(C)C)nc(N(C)C)n1)S(=O)(=O)c1ccccc1Cl,0,0.40358865,5335 -20114,CCOC(=O)c1cc(CC)sc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.3333905,7872 -20140,C=CCN=C(NC#N)SCc1ccccc1,0,0.43972024,4344 -20149,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1,0,0.5986789,1639 -20156,CCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.16432801,18713 -20168,CC(C)OC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC(C)C)C1,0,0.25889376,11936 -20178,Cc1ccc(/C=[N+](/[O-])C2SC(=S)N(C)C2(C)C)cc1,0,0.4480582,4129 -20194,c1ccc(C2N3CCCN23)cc1,0,0.23588096,13521 -20221,CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,1,0.77662414,364 -20224,O=C(COc1ccccc1F)Nc1nnc(-c2ccncc2)s1,0,0.17553681,17936 -20274,CCCc1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1,0,0.28631124,10206 -20286,C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1,0,0.33415386,7830 -20292,CNc1nc(-c2c[nH]c3ccccc23)cs1,0,0.38364738,5984 -20294,COc1ccc2c(c1)c1ncn(CCN3CCCCC3)c(=O)c1n2C,0,0.36584222,6594 -20304,Cc1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1,0,0.20305799,15871 -20310,CCCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.360835,6767 -20347,CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1,0,0.41735032,4935 -20349,CCC(C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O,0,0.114834756,21963 -20350,CCCCCCCSc1nc(N)cc(=O)[nH]1,0,0.123687804,21471 -20373,Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1,0,0.8045313,263 -20396,C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(C)cc1,0,0.5943011,1689 -20398,Cc1ccc(C2C(C#N)C(C#N)N3CCCN23)cc1,0,0.29568952,9710 -20410,CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C,0,0.35083964,7131 -20414,C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O,1,0.80707806,253 -20418,CCC(CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O,0,0.18282217,17363 -20420,C=CCCCCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.24458072,12943 -20421,CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21,1,0.9521601,12 -20432,CCCCn1c(O)c(C(CC)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.1868556,17080 -20449,CCC(C)[C@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(=O)OC,0,0.1319576,20988 -20452,CCN1C(=O)/C(=C\N2CCN(c3ccc(F)cc3)CC2)SC1=S,0,0.4846775,3331 -20461,CCCc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N,0,0.2526428,12355 -20477,CC(C)CCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12,1,0.9205445,35 -20479,CCC(=Nc1cc(OC)ccc1OC)c1c(O)[nH]c(=O)[nH]c1=O,0,0.36249092,6709 -20489,Cc1cc(-n2nc(C)cc2C)n2nc(C)c(-c3ccccc3)c2n1,0,0.66588664,967 -20520,O=Cc1ccc2oc3nc4n(c(=O)c3c(=O)c2c1)CCCS4,0,0.33095896,7977 -20524,CCCCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.09835758,22704 -20535,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1cccc(OC)c1,0,0.5987295,1637 -20536,C=CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.38401598,5965 -20549,COc1ccccc1N1C(=O)CCC1(C#N)c1ccc(Br)cc1,0,0.39746535,5517 -20553,CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1,0,0.22184463,14504 -20554,COc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2C,0,0.54130214,2417 -20557,O=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1,0,0.1599254,19025 -20561,CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1,0,0.1907434,16799 -20568,Cc1cccc(OCc2nnc(NC(=O)c3cccs3)s2)c1,0,0.4412774,4303 -20580,COC(=O)COc1ccccc1C(N)=O,0,0.20146827,15990 -20583,COc1ccc2c(c1)c1ncn(CCCN3CCOCC3)c(=O)c1n2C,0,0.32895863,8058 -20588,CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21,0,0.508068,2952 -20609,COC(=O)c1cc(S(=O)(=O)n2nc(C)c(Br)c2C)c(Cl)cc1Cl,0,0.3861266,5909 -20613,CCOc1ccc(-c2nc(N)ncc2Oc2cccc(OC)c2)c(O)c1,0,0.7401114,521 -20614,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1,0,0.5097091,2927 -20645,CCOC(=O)/C(C#N)=C1/SC(C)C(=O)N1c1ccc(Br)cc1,0,0.15981369,19029 -20670,Cc1cc(C)n2c(SCc3ccc(Cl)cc3Cl)nnc2n1,0,0.19812728,16230 -20680,CCCc1nc2ccccc2n1CCOc1ccccc1,0,0.3175237,8604 -20692,CCOC(=O)COn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21,0,0.36620227,6584 -20703,Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1,1,0.78096217,340 -20755,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.27885532,10652 -20794,C=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2,0,0.40389615,5329 -20798,CCOC(=O)c1c(CC(C)C)csc1NC(=O)C(C)C,0,0.16294192,18813 -20805,N/C(=N\c1nc2ccccc2o1)NC(=O)c1ccccc1F,0,0.5344482,2536 -20819,Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1,0,0.3970271,5534 -20824,CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1,1,0.4056413,5283 -20840,CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F,0,0.18347803,17321 -20844,COc1ccc(-n2c(O)c(C(C)=NCCCn3ccnc3)c(=O)[nH]c2=O)cc1,0,0.19072212,16803 -20866,CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4c(F)cccc4F)[C@H]3C1CC2,0,0.523145,2715 -20909,CC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,0,0.31691113,8635 -20914,Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O,0,0.42794672,4673 -20923,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F,0,0.21918862,14729 -20925,N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCC1,0,0.38206184,6031 -20932,CN(C)c1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1,0,0.24688269,12783 -20938,O=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCS1,0,0.29177874,9905 -20947,Cc1ccccc1OCC(=O)N/N=C/c1ccco1,0,0.42691174,4698 -20978,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1,0,0.14664859,20023 -20980,CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccn1,0,0.31568107,8690 -21016,COc1cc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.28358713,10385 -21018,CCOC(=O)[C@@]1(C#N)C(c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21,0,0.13388887,20864 -21022,COC(=O)c1cc(C)nc(N)c1C#N,0,0.38534838,5933 -21034,CCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)[nH]c1=O,0,0.31243244,8853 -21039,COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1,0,0.65671325,1059 -21041,Cc1ccc(C2=Nc3ccccc3N=C(c3ccco3)C2)c(O)c1,0,0.7866979,324 -21048,CCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21,0,0.2840452,10352 -21074,N#CC1=C(N)N(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N,0,0.48993486,3266 -21085,C/C(=N/NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1,0,0.49653375,3137 -21097,CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Cl)cc1,0,0.23140895,13846 -21098,CCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.36538976,6609 -21106,O=C(O)CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.21036768,15376 -21112,Cc1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1,0,0.46933413,3619 -21113,COc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1,0,0.42438003,4762 -21122,CN(C)c1ncnc2c1NC1=C(S2)C(=NCCCC(=O)O)CC(C)(C)C1,0,0.33614185,7741 -21133,CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1,0,0.11122397,22174 -21147,CSCCC(N=Cc1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O)C(=O)OC(C)(C)C,0,0.3090273,9022 -21192,CCCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21,1,0.8202797,222 -21205,Cc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1,0,0.61724883,1416 -21213,COc1ccc(C2=NOC3(CC(=O)N(c4ccc(Cl)cc4)C3=O)C2)c(OC)c1,0,0.5291433,2618 -21233,COC(=O)COn1c(SC(C)C)nc2ccccc2c1=O,0,0.1178999,21796 -21244,CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1N,0,0.17051357,18272 -21253,CCc1cc(C(=O)O)c(NC(=O)C(c2ccccc2)c2ccccc2)s1,0,0.16596144,18599 -21256,COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCCC1C,0,0.22193944,14497 -21272,Cc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1,0,0.36508203,6616 -21275,COc1ccc2c(c1)[nH]c1c(=O)n(CCCn3ccnc3)cnc12,0,0.36400333,6659 -21290,Cc1cccc(-c2noc(CCCC(=O)N3CCOCC3)n2)c1,0,0.13257922,20950 -21295,CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21,0,0.18177362,17451 -21314,C=C(C)CSc1nc2ncc(Cl)cc2[nH]1,0,0.2134237,15162 -21315,COc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1OC,0,0.19369812,16572 -21326,Nn1c(SCc2ccccc2)nnc1-c1ccccn1,0,0.33858472,7638 -21327,Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1,0,0.5325851,2557 -21348,CC(C)n1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21,0,0.7755227,370 -21351,CCCn1c(CN2CCN(C)CC2)nc2ccccc21,0,0.2913121,9932 -21360,COc1ccc2occ(C(=O)c3cccs3)c2c1,0,0.41037363,5142 -21389,Cc1cc(=O)oc2cc(OCC3CC(c4ccccc4Cl)=NO3)ccc12,1,0.7357712,546 -21405,CC(C)(SC(=S)N1CCOCC1)C(=O)O,0,0.23202111,13798 -21412,CC1(C)CC(=O)c2cn3nc(C(F)(F)F)nc3nc2C1,0,0.25897956,11931 -21419,COc1ccccc1-n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.5905256,1732 -21432,CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2C)CC1,0,0.3216615,8413 -21435,CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N,0,0.96629846,10 -21457,COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC,0,0.77699715,358 -21462,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(OCC)cc3)n2)CC1,0,0.44563,4190 -21488,Nc1nonc1C(=Nc1ccc(Br)cc1)NO,0,0.37055978,6434 -21505,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1F,1,0.9356245,25 -21516,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)CC1,0,0.45227468,4026 -21517,COc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)Nc1cccc(C)c1,0,0.22541797,14285 -21525,COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21,0,0.8342792,185 -21531,CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(OC)cc1,0,0.5631558,2070 -21541,Cc1[nH]nc2c1C(c1ccc(-c3ccccc3)o1)C(C#N)=C(N)O2,0,0.52888566,2628 -21553,C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1,0,0.13648003,20672 -21566,CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.18939522,16899 -21578,CCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1,0,0.64623386,1143 -21589,CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1,0,0.35185656,7094 -21624,CCOC(=O)C(Sc1nn(C)c(=S)s1)C(C)=O,0,0.16406596,18736 -21628,O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1,0,0.1615029,18930 -21632,Cc1ccc2nc(SCCC(=O)O)cc(C)c2c1,0,0.32982752,8022 -21635,Cc1cc(=O)[nH]c(N=N/C(=N/Nc2ccc(O)cc2)c2ccccc2)n1,0,0.7604109,428 -21637,COc1ccc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)c1,0,0.40152958,5397 -21658,CCOC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-],0,0.20530975,15715 -21659,Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1,0,0.3998349,5448 -21667,CCSc1nnc(CCNC(=O)OC(C)(C)C)o1,0,0.12816727,21203 -21674,c1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1,1,0.55009454,2259 -21678,CCCSc1nnc2n(N)c(=O)c3ccccc3n12,0,0.15015694,19785 -21680,COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC,0,0.6255983,1327 -21699,COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1OC,0,0.93240076,26 -21707,Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1,0,0.6098416,1489 -21731,Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12,0,0.55286205,2214 -21732,O=c1ccccn1Cc1c(Cl)cccc1Cl,0,0.3586008,6845 -21745,O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1,0,0.21172298,15272 -21751,CCN(CC)C(=S)Sc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.6805327,849 -21774,CC1CCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)CC1,0,0.273748,10944 -21780,COC(=O)CCc1c(C)nc(N)[nH]c1=O,0,0.0528714,23576 -21792,COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1OC,0,0.5054431,2992 -21818,Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCCCCC2)cc1,0,0.12728687,21259 -21865,CC/C(C)=C1\SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O,0,0.29504445,9746 -21878,COc1ccc(CCn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.2436507,13008 -21896,Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1,0,0.2713636,11111 -21910,Clc1ccccc1-c1nc2ccccc2c2nncn12,0,0.4299458,4622 -21930,CCCCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.14323415,20229 -21962,Cc1nc(N)sc1N=Nc1ccc(Br)cc1,0,0.45475918,3960 -21974,CC(C)CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.1059482,22398 -21995,CCS(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.2425289,13079 -22001,Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)c(C)n1-c1ccccc1,0,0.36755165,6537 -22047,CCOc1ccc(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)cc1,0,0.09639366,22766 -22055,CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12,1,0.71002835,648 -22066,O=C(c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.34553507,7350 -22078,CC(NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc(F)cc1,0,0.25994635,11866 -22089,COc1cccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)c1,0,0.58423716,1807 -22092,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(N)=O)C(C)C)cc1,0,0.0986619,22693 -22099,CSc1cccc(NC(=O)c2cnccn2)c1,0,0.20892018,15466 -22101,CCn1c(=O)c(C(=O)CN(C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O,0,0.4248797,4750 -22105,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.2465533,12810 -22106,Cc1ccnc2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)nn12,0,0.38786215,5847 -22108,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.16268292,18834 -22121,COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1,0,0.3297992,8024 -22176,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.22368443,14403 -22196,CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)C)cc3)nc2c1,0,0.5236347,2706 -22226,COc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.38311872,6000 -22233,CCN(CC)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,0,0.4370835,4419 -22243,COc1cccc(/C=C2\N=C3CCCCCN3C2=O)c1,0,0.3832707,5996 -22302,Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1NCCO,0,0.38046777,6081 -22304,C/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1,0,0.24430671,12966 -22307,Oc1ccc(-c2onc3ccc(Cl)cc23)cc1,0,0.43275532,4547 -22327,CNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.24439761,12957 -22336,COC(=O)c1sc(NC(=O)COc2ccc(C)cc2)nc1C,0,0.26244047,11705 -22352,CCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.21825618,14803 -22354,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc(C(C)=O)c1C,0,0.15626483,19328 -22416,CCCCn1ccnc1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.175878,17920 -22423,Fc1cccc(-c2nn[nH]n2)c1,0,0.18963684,16883 -22433,Cc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1,0,0.15413067,19490 -22443,Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1,0,0.48701882,3306 -22448,CCOCCCNC(=O)COc1ccc(OC)cc1,0,0.17545742,17941 -22452,COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2N)cc1,0,0.29593694,9702 -22481,COc1ccc(-n2cnnc2SCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1,0,0.1855492,17186 -22492,CCN(C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1)c1ccccc1,0,0.28617734,10214 -22497,CCOc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1,0,0.24487701,12915 -22504,COc1ccc(NC(=O)CSc2nc(C)cs2)cc1OC,0,0.24522834,12892 -22525,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.10523837,22433 -22528,O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2,0,0.4277207,4679 -22529,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19586992,16407 -22559,CCNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N,0,0.31360486,8806 -22562,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1,0,0.11232051,22120 -22599,Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.15693974,19262 -22609,CCCCCN1CC(O)=C(c2ccccc2)C1=N,0,0.2551339,12175 -22611,Cc1ccc(-c2nnc(-n3nnc4ccccc43)c3ccccc23)cc1,0,0.5533358,2209 -22633,Cc1csc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1,0,0.21217199,15239 -22639,CCC(CC)c1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1,0,0.20104995,16017 -22660,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.092348084,22901 -22671,Cc1cc(Cl)ccc1OCc1n[nH]c(=S)n1C1CCCCC1,0,0.2446851,12933 -22680,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C(C)(C)C)c1C,0,0.18132691,17486 -22720,Cc1ccc(C)c(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c1,0,0.20749907,15563 -22725,Cc1ccsc1/C=C/c1ccc2ccccc2n1,0,0.8452491,160 -22743,Cc1cnc(C(=O)OCC(=O)NCc2ccccc2)cn1,0,0.14169489,20332 -22756,Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1,0,0.17506659,17972 -22766,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1,0,0.29139102,9927 -22770,CCc1cccc(CC)c1-n1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccnc1,0,0.25837094,11970 -22775,COc1cccc(CN(C)C(=O)c2ccc3nccnc3c2)c1,0,0.26772735,11338 -22779,CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc(CN2CCOCC2)nc2sc(C)c(C)c12,0,0.45470387,3962 -22807,CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.113275416,22053 -22811,COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23509125,13597 -22838,CCCCNC(=S)NN(c1ccccc1)c1ccccc1,1,0.47287828,3547 -22850,CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1,0,0.5751202,1914 -22852,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2oc3ccccc3c2COC)c1C,0,0.49392194,3183 -22918,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C,0,0.17055361,18267 -22941,Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C,0,0.22847113,14066 -22953,Cc1sc(NC(=O)c2ccco2)nc1-c1ccccc1,0,0.45418432,3972 -22967,COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.11943078,21707 -22971,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1,0,0.23631714,13485 -22986,O=C(OC1CCOC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.64658815,1138 -22988,C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O,0,0.27469948,10885 -22989,CSCC[C@H](NC(=O)CC(C)(C)C)c1nc2ccccc2[nH]1,0,0.14917435,19853 -23014,CC1CCN(C(=O)CSc2nncn2C)CC1,0,0.09439599,22840 -23019,CC(C)N=c1scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1,0,0.541367,2415 -23025,Cc1ccc(C)c(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1,0,0.8233038,214 -23026,C/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1,0,0.36325762,6685 -23042,N#C/C(=C(\O)CCl)c1nnc2n1CCCCC2,0,0.22990611,13964 -23076,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C)cc2)c1C,0,0.30039737,9463 -23087,C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O,0,0.36434016,6645 -23120,CC(C)CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.46565664,3706 -23122,Cc1cc(=S)[nH]c2c(C)cccc12,0,0.52766633,2643 -23146,Cc1nc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c(Cl)cc1Cl,0,0.23736908,13407 -23183,Cc1cc([N+](=O)[O-])ccc1N=Nc1c(N)[nH]n(-c2ccccc2)c1=O,0,0.49656668,3136 -23208,CCOC(=O)Cc1csc(NC(=O)c2ccncc2)n1,0,0.1609312,18965 -23222,COc1ccc2nc(N)sc2c1,0,0.34824523,7253 -23233,Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C,0,0.15056305,19753 -23239,C=CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12,0,0.14669773,20017 -23260,CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(N)=O,0,0.11902833,21724 -23299,CS(=O)(=O)NCCCCCCNS(C)(=O)=O,0,0.30575264,9187 -23315,Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CCC(=O)O)c1nc2ccccc2s1,0,0.6285748,1308 -23319,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cc(F)ccc1F,0,0.59513205,1680 -23352,CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.24674797,12796 -23354,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1,0,0.2373578,13408 -23362,Cn1c(=S)[nH]c2ccccc21,0,0.26042303,11826 -23367,COCc1cc(C(C)=O)ccc1OC,0,0.21794245,14834 -23377,Cc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1,0,0.27039945,11184 -23457,O=S(=O)(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccc1,0,0.54363674,2371 -23469,CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C,0,0.13789591,20580 -23475,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.22460657,14335 -23476,N#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1,0,0.5225902,2724 -23500,Cc1cc(C)nc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.10972279,22238 -23503,O=C(NC1CCCc2ccccc21)c1cncc(Br)c1,0,0.2655653,11489 -23508,CCOc1ncccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C,0,0.34853005,7237 -23531,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.09639056,22768 -23545,CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1,0,0.20766953,15551 -23587,CCN(CC)CCCN=Cc1c(O)n(Cc2ccccc2)c(=O)c2ccccc12,0,0.62269825,1354 -23606,N#Cc1ccc(OCC(=O)NCCc2ccccn2)cc1,0,0.11957466,21700 -23622,CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,1,0.86434746,111 -23657,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1cccc(Cl)c1,0,0.31446275,8761 -23668,Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)o2)n1,0,0.17320089,18106 -23689,Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1,0,0.31448725,8758 -23697,CN=c1scc(C)n1/N=C/c1ccc(O)c(O)c1O,0,0.65618277,1064 -23709,CC(C)N(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)C(C)C,0,0.41000324,5152 -23741,COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1,0,0.34759203,7283 -23750,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.14165968,20335 -23752,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23747039,13399 -23757,CC(C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O,0,0.13316391,20911 -23761,CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0.07546457,23329 -23765,CC(=O)Nc1cccc(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1,0,0.2373095,13409 -23772,CC(c1ccco1)N(C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)c1ccccn1,0,0.17714441,17810 -23784,CCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2,0,0.33776894,7674 -23791,Cc1ccccc1OCCSc1nnc(-c2ccncc2)n1C,0,0.19908273,16151 -23808,COc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC,0,0.28792366,10115 -23818,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C,0,0.15717925,19242 -23823,O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc2c(c1)OCO2,0,0.11978865,21682 -23835,COc1ccc(-c2cc(C(=O)OCC(=O)N(C(C)C)C(C)C)c3ccccc3n2)cc1,0,0.47448832,3520 -23843,Cc1cc(C)n2nc(C(=O)NCCc3ccccc3)nc2n1,0,0.23424703,13647 -23903,CC(C)C(NC(=O)OCc1ccccc1)C(=O)O,0,0.17595696,17912 -23905,O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(F)(F)F)c1,0,0.13506187,20777 -23916,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.20996295,15402 -23938,Cc1cc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)no1,0,0.2069934,15600 -23988,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1,0,0.22545576,14282 -24009,CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C,0,0.47367147,3536 -24018,C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccco1,1,0.35773617,6876 -24044,CCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.37549162,6245 -24068,COc1ccc(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1,0,0.25193164,12411 -24075,CCCOc1ccc(C(C)=O)cc1CC(C(N)=O)C(N)=O,0,0.10099269,22606 -24084,CC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.13279188,20937 -24092,Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2,0,0.5099393,2924 -24099,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.2771396,10754 -24101,CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O,0,0.463667,3749 -24134,COCCCNC(=S)NNC(=O)c1cccnc1,0,0.27608243,10809 -24151,Cc1ccc(CNC(=O)NC2CCCCC2)cc1,0,0.17868888,17693 -24155,COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1O,0,0.3546804,6989 -24229,O=S1(=O)N=C(Nc2nncs2)c2ccccc21,0,0.2298482,13968 -24261,O=c1[nH]c(NCCO)nc2ncn(Cc3ccccc3)c12,0,0.15659565,19298 -24263,COc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,0,0.32965055,8033 -24290,Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1C,0,0.5357636,2513 -24316,O=C(CN1CCSCC1)N/N=C/c1ccc(F)cc1,0,0.3579263,6867 -24322,CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,0,0.42528322,4739 -24338,Fc1ccccc1CSc1nc2ncc(Br)cc2[nH]1,0,0.13901404,20515 -24370,CCCc1cc(=O)[nH]c(SCCOc2ccc(OCC)cc2)n1,0,0.16603453,18589 -24373,CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.29678813,9664 -24388,Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O,0,0.19646634,16350 -24390,COc1cc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)ccc1O,0,0.64424896,1156 -24399,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(F)c2)C1=O,0,0.10094337,22607 -24409,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)n2CCOC,0,0.24506757,12908 -24413,O=C(CN1CCOCC1)Nc1nc2ccc(F)cc2s1,0,0.22895293,14025 -24436,CCc1ccc(NC(=O)C(C)Oc2nnc(-c3cccs3)c(-c3cccs3)n2)cc1,0,0.36954567,6478 -24452,CCOC(=O)c1cc(-c2ccc(C#N)cc2)nc2c1c(C)nn2CCC#N,0,0.5929753,1702 -24455,COC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C,0,0.23881944,13317 -24461,CNC(=O)COC(=O)c1cccnc1SC,0,0.14785898,19941 -24467,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.16244856,18856 -24478,COc1cccc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)c1,0,0.78985226,306 -24496,O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)C1CCCO1,0,0.23406132,13660 -24522,COc1ccc2nc(SCC(=O)/C(C#N)=C(\C)N)[nH]c2c1,0,0.2579665,11989 -24536,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C,0,0.16584001,18609 -24549,C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O,0,0.33659583,7724 -24577,CCOC(=O)c1sc(=S)n(CC)c1NC(=O)CC,0,0.40524942,5294 -24610,CCCCn1c(N)c(Sc2ccccc2)c(=O)[nH]c1=O,0,0.31789854,8579 -24622,CCNC(=O)NC(=O)CSc1nc2ccccc2n1CCOC,0,0.10784468,22323 -24631,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1,0,0.23048103,13915 -24698,COc1cc(OC)cc(C(=O)NC2=NCCS2)c1,0,0.32804593,8105 -24708,Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccco2)c1,0,0.31076595,8926 -24709,Cc1nnc(SCc2nc3ccccc3nc2C)s1,0,0.4142822,5034 -24710,CNC(=O)c1ccccc1F,0,0.24611849,12837 -24736,O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.10742081,22338 -24748,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1,0,0.082346596,23189 -24809,CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,0,0.5236701,2704 -24834,COCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc21,0,0.2461126,12838 -24848,Cc1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1Cc1ccccc1,0,0.24714822,12764 -24864,C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.21126474,15307 -24877,C=CCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.25727734,12043 -24899,O=C(COC(=O)c1ccncc1)Nc1cc(Cl)ccc1Cl,0,0.18278416,17367 -24918,COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1OC,0,0.39407825,5647 -24949,O=C(O)C1CC(=O)N(CCc2ccccc2)C1,0,0.15146005,19689 -24959,CC1CC1C(=O)Nc1nc(-c2ccccc2)cs1,0,0.19317724,16622 -24961,NC(=O)CSCc1nc2ccccc2s1,0,0.16315655,18799 -24972,COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C,0,0.3761243,6215 -24974,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1Cl,0,0.27909708,10638 -24979,COc1cccc(N2CC(O)=C(c3ccccc3)C2=N)c1,0,0.5795281,1868 -24983,COc1cc(/C=C/C(=O)NNc2c(F)c(F)cc(F)c2F)ccc1OC(F)F,0,0.7011851,709 -25000,Cc1cc(Nc2ccccc2)n(CCO)n1,0,0.25009632,12556 -25021,COc1ccc(Cl)cc1C(=O)OCC(=O)NC(=O)c1cccn1C,0,0.17553464,17937 -25028,CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1,0,0.10987541,22230 -25032,Cc1cc(C)c(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1,0,0.6864293,803 -25069,CC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1,0,0.16364974,18761 -25108,COc1ccc(N2CCN(c3ncccn3)CC2)cc1,0,0.28413826,10347 -25129,COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1C,0,0.3210295,8436 -25187,CNC(=O)COc1ncnc2sccc12,0,0.22520865,14298 -25205,Cc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1,0,0.42220342,4814 -25206,CCCCC(=O)OCC(=O)NC(=O)NC(C)C,0,0.17423338,18035 -25211,CC(C)N(CCn1c(=S)[nH]c2ccccc2c1=O)C(C)C,0,0.22931436,14002 -25225,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.15457793,19453 -25239,O=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O,0,0.19648567,16347 -25244,COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc(Cl)cc4)C3=N)n2)cc1OC,0,0.53645813,2500 -25264,CCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC,0,0.4185345,4906 -25278,O=C(COC(=O)CCC1CCCCC1)Nc1ccc(OC(F)F)cc1,0,0.16654845,18555 -25281,O=Cc1ccc(N2CCCCCC2)cc1,0,0.47436413,3523 -25318,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(O)cc1,0,0.15259244,19597 -25349,CCOC(=O)c1cnn(-c2ccc(C)cc2)c1N,0,0.33114147,7969 -25357,CCOc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1,0,0.18877754,16943 -25365,N#Cc1ccc(COC(=O)C2CCC(=O)N2)cc1,0,0.15144196,19690 -25370,CCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.10222779,22564 -25380,COCCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.11868792,21751 -25413,COc1ccccc1C(=O)Nc1nnc(C)s1,0,0.22341539,14422 -25462,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccnc1,0,0.16496907,18660 -25472,O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2sccn12,0,0.15179747,19663 -25496,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccco1,0,0.2141849,15119 -25497,O=C(Nc1ccc(N2CCCC(O)C2)cc1)c1snc2c(=O)[nH]cnc12,0,0.18631375,17122 -25517,COC(=O)c1sc(S(=O)(=O)N2CCC(C(N)=O)CC2)c(C(=O)OC)c1C,0,0.20963319,15417 -25519,CC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1,0,0.35966995,6812 -25527,COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC(C)C)cc1,0,0.16153757,18927 -25530,CC1CCCC(C)N1CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.29777923,9613 -25537,CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OCC)cc1,0,0.07816378,23278 -25552,COc1ccc(N2C(=O)c3ccccc3NC23CCC(C)CC3)cc1,0,0.5165388,2820 -25558,Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2,0,0.059154354,23538 -25567,CCOCCCn1c(=O)c(NC(=O)c2ccc(OCC)cc2)c2n(c1=S)CCCCC2,0,0.3065355,9139 -25578,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1,0,0.6111722,1475 -25600,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1,0,0.09898515,22679 -25608,CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)[nH]1,0,0.07469353,23346 -25621,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.36250362,6708 -25625,CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2,0,0.6563863,1061 -25631,O=C(CSc1nnnn1-c1ccccc1F)Nc1nc2ccccc2s1,0,0.25016215,12548 -25637,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1,0,0.2668873,11392 -25643,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16608347,18580 -25658,CN1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.19318746,16619 -25665,Cc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(C)c1,0,0.33521417,7784 -25668,Cc1c(NC(=O)COC(=O)C(c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.17561083,17933 -25672,Cc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.38584045,5917 -25676,CC1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1,0,0.41955677,4880 -25727,Cc1csc(=NC(=O)c2ccccc2)n1CCO,0,0.2667404,11399 -25730,O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.23189534,13806 -25745,COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(Cl)cc1,0,0.39455307,5627 -25777,CCC(c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.17896503,17670 -25781,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1,0,0.14597912,20065 -25789,CC(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.13426256,20837 -25793,CCS(=O)(=O)Nc1ccc(NC(C)=O)cc1,0,0.12660664,21300 -25829,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccccc1,0,0.09618567,22780 -25830,CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1,0,0.46069393,3824 -25848,CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.13924655,20496 -25850,CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C,0,0.5446936,2356 -25861,COc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.3096069,8991 -25872,CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.30901146,9024 -25880,O=C(COC(=O)Cc1cccs1)Nc1ccccc1F,0,0.13275777,20941 -25886,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C,0,0.3726547,6356 -25891,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccccc2OCC)c1,0,0.15160832,19674 -25899,COc1ccc(NCC(=O)Nc2ccc(C#N)cc2)cc1Cl,0,0.36268693,6701 -25902,NC(=O)NCCC1=CCCCC1,0,0.15142107,19692 -25913,O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.30844587,9042 -25930,CCOC(=O)c1c(NC(=O)CC2SC(=NC)N(C)C2=O)sc(C)c1C,0,0.21161945,15277 -25935,Cc1nc(N)sc1N=Nc1ccc(F)cc1,0,0.4192295,4888 -25971,COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.2730355,10989 -25984,COc1ccc(Cl)cc1NC(=O)CCc1ccccc1,0,0.29034126,9976 -25990,COc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1,0,0.28838718,10082 -26018,Cc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)NC(C)C)c2)c1,0,0.2920226,9891 -26029,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1,0,0.22130638,14554 -26030,C=C(C)CN(CC)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1,0,0.26959404,11231 -26032,CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1,0,0.266318,11428 -26033,CC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1,0,0.20858964,15488 -26036,CCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,0,0.6388748,1206 -26066,CCCCN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1,0,0.2759063,10817 -26073,CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.20565133,15689 -26081,O=C(O)c1nc(N2CCCC2)ncc1Cl,0,0.13713622,20631 -26085,CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccc(C(F)(F)F)cc1,0,0.1594973,19052 -26089,Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1,0,0.6736831,901 -26090,CN(C(=O)CSc1ccccc1C(=O)O)C1CCCCC1,0,0.05618732,23555 -26104,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1,1,0.41708562,4942 -26106,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,0,0.37168744,6396 -26117,O=C(NCCCN1CCCC1=O)c1ccc(OCc2ccccc2)cc1,0,0.1665595,18551 -26124,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccco1,0,0.11448486,21976 -26132,COc1ccc2oc(C(=O)OCC(=O)NC(=O)NC(C)C)c(C)c2c1,0,0.22846441,14069 -26138,Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O,0,0.06202802,23505 -26140,Cc1cc(Br)ccc1NC(=O)CN1C(=O)CCC1=O,0,0.10316146,22529 -26146,COC(=O)C1C(=O)/C(=C(/C)N2CCCC2)C(=O)CC1(C)C,0,0.107103474,22352 -26148,CCCNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1,0,0.1369094,20644 -26150,CS(=O)(=O)c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1,0,0.20226978,15930 -26158,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2C)cc1,0,0.08962766,22980 -26163,Cc1c(NC(=O)CSc2nccn2C)c(=O)n(-c2ccccc2)n1C,0,0.13371193,20873 -26194,Cn1ccnc1SCC(=O)c1cccc(Br)c1,0,0.24010149,13250 -26234,CN1C2=C(C#N)C(c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc21,0,0.54839104,2286 -26235,O=C(O)CCCC(=O)Nc1ccc(Br)cc1,0,0.15470101,19445 -26237,COc1ccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C(=O)Nc2ccccc2OC)cc1,0,0.7836431,337 -26238,CCOC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1,0,0.20233046,15927 -26246,Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1,0,0.8481759,152 -26252,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1Br,0,0.13282925,20936 -26261,O=C(NCc1ccc(Cl)cc1)c1ccc(Br)o1,0,0.13745537,20608 -26285,COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1,0,0.11772131,21806 -26302,CC(C)CCNC(=O)COC(=O)c1ccc(Br)o1,0,0.05949524,23534 -26307,CCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC,0,0.12197718,21567 -26318,CC(C)(C)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C,0,0.16948813,18353 -26326,CC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.19313695,16626 -26328,CC(C)NC(=S)N/N=C/c1cccs1,0,0.59416294,1691 -26331,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.1558317,19357 -26342,CCc1cccc(CC)c1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.20333648,15852 -26343,COc1ccc(C)cc1NC(=O)COC(=O)C1CC1,0,0.1434054,20215 -26344,C/C=C/C(=O)OCC(=O)NC(=O)NC(C)C,0,0.13638648,20680 -26368,O=C1c2ccccc2C(=O)N1OCCOCCOCCBr,0,0.134505,20824 -26419,CC1CCCCN1CC(=O)Nc1sccc1C#N,0,0.16121127,18950 -26420,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1,0,0.2135761,15155 -26442,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OCC)cc2)c1C,0,0.34861168,7231 -26449,O=S(=O)(c1ccccc1)n1ccc2cccnc21,0,0.29490268,9750 -26453,Cc1cccc(C)c1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2,0,0.23257257,13763 -26464,Cc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.14020963,20432 -26479,COc1ccc2c(COC(=O)c3n[nH]c4ccccc34)cc(=O)oc2c1,0,0.43816558,4385 -26489,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2[nH]1,0,0.22682261,14184 -26523,Cc1ccc(NC2=CC(=O)OC(C)C2)cc1,0,0.34421128,7410 -26530,COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1,0,0.16174611,18917 -26557,Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1,0,0.13339482,20893 -26571,Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,0,0.3247515,8268 -26589,Cc1cc([N+](=O)[O-])c(C(C)(C)C)cc1N,0,0.41337857,5062 -26596,COc1ccc2c(c1)SC(C)CC2=O,0,0.4207884,4846 -26605,COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC,0,0.76040316,429 -26648,CCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,0,0.59961027,1622 -26651,COc1cccc(NC(=O)COc2ncnc3sc(C)c(C)c23)c1,0,0.44102862,4310 -26664,CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0,0.16363625,18765 -26675,Cn1ncc2c(N3CCN(c4ccccc4F)CC3)ncnc21,0,0.33323556,7878 -26683,O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0,0.6268255,1317 -26694,Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.26999658,11209 -26695,Cc1ccc(CN(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1,0,0.47380593,3532 -26705,COc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1,0,0.30233657,9377 -26716,Cc1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1,0,0.20836529,15499 -26722,CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,0,0.60802406,1513 -26728,CN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.06773479,23446 -26736,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.33271858,7905 -26738,Oc1ccc(/C=N/NC(=S)NCc2ccco2)cc1,0,0.37878695,6121 -26749,Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)c2C)c1,0,0.41762692,4928 -26765,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCc1ccc2c(c1)OCO2,0,0.26386502,11603 -26771,COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3cccc(OC)c3)cc2)cc1,0,0.35842288,6850 -26774,CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Br)c(C)c2)cc1,0,0.27121794,11122 -26792,Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)sc2c1,0,0.55920106,2128 -26797,Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,0,0.5542532,2193 -26799,Cc1ccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.26004025,11855 -26802,COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1,0,0.8428888,164 -26835,Cc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.18880208,16940 -26840,Cc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1,0,0.30479795,9235 -26851,COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.34704185,7298 -26869,NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1,0,0.396159,5572 -26876,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(O)cc3)n2)CCc2ccccc21,0,0.35732782,6893 -26888,O=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12,0,0.19712472,16306 -26898,CCC(=O)Nc1ccc(SC#N)cc1C,0,0.19499312,16467 -26907,O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCC1,0,0.17666781,17857 -26917,COc1ccc(C2=C(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3C)c3ccccc3O2)cc1OC,0,0.38540855,5929 -26924,COc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1,0,0.72644013,578 -26937,O=C(Nc1ccccc1)c1[nH]ncc1[N+](=O)[O-],0,0.25298792,12333 -26943,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,0,0.1825842,17382 -26945,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1,0,0.250019,12565 -26953,COc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C,0,0.5445335,2357 -26957,COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.41020152,5147 -26980,CCOC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1ccc(OC)cc1,0,0.74613655,486 -26999,COc1cccc(C2C([N+](=O)[O-])=C(N)Oc3c2c(=O)oc2ccccc32)c1,0,0.5823781,1826 -27009,CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C,0,0.21868435,14771 -27014,CCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21,0,0.23869684,13322 -27022,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.15951027,19050 -27043,O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)cc1,0,0.70044047,719 -27069,COc1ccc(NC(=O)c2sccc2C)c([N+](=O)[O-])c1,0,0.45398605,3980 -27072,CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3F)n2)n1,0,0.5157885,2827 -27082,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,0,0.51059836,2916 -27095,Cc1cccc(-n2c(CCn3nc(C)c([N+](=O)[O-])c3C)n[nH]c2=S)c1,0,0.24158183,13143 -27112,CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1,0,0.25691307,12066 -27116,NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,0,0.25278506,12346 -27125,O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12,0,0.63924354,1201 -27132,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc(C)cc2)cc1,0,0.3499795,7160 -27138,Cc1cc(C)cc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1,0,0.39242572,5703 -27148,COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1OC,0,0.5933234,1700 -27184,Cc1c(C(=O)NCc2ccccc2)cnn1-c1ccccc1,0,0.23985529,13267 -27187,CC(C)CC(=O)NC(=S)Nc1ccccc1F,0,0.4265909,4707 -27206,CCOC(=O)Cn1cc([N+](=O)[O-])c(OC)n1,0,0.2554419,12160 -27241,CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccccc3)cc(=O)n12,0,0.5333349,2548 -27250,Cc1ccccc1Cn1cccc1/C=C1/C(=N)N2C=CSC2=NC1=O,0,0.5421235,2399 -27255,N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O,0,0.5142688,2860 -27266,O=S(=O)(/C=C/c1ccccc1)c1ccccc1,0,0.7021218,699 -27267,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccs1,0,0.38613066,5908 -27274,CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)cc3n2)s1,1,0.84612453,156 -27277,Cc1ccc(C)c(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1,0,0.262348,11716 -27292,C=CCN(CC=C)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.3475706,7284 -27311,CC1(C)CC(=O)C(N=Nc2ccc3ncsc3c2)=C(O)C1,0,0.2781194,10694 -27320,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(C(C)(C)C)cc1,0,0.39280817,5684 -27334,CCCN1C(=O)/C(=C/c2ccc(C)o2)SC1=Nc1ccc(OCC)cc1,0,0.70331967,686 -27340,C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.27273738,11013 -27345,CCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1,0,0.57682294,1901 -27347,COC(=O)NNC(=O)COc1ccc(Cl)cc1,0,0.2321769,13788 -27349,O=C1C2C3C=CC(C2C(=O)N1CCCO)C1C2C(=O)N(CCCO)C(=O)C2C31,0,0.24480005,12923 -27365,COc1ccccc1OCCNC1CCCC1,0,0.31649137,8650 -27396,COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N,0,0.5258819,2668 -27434,COC(=O)c1cc2c(C)c(C)c3ccccn3c-2c1C(=O)OC,0,0.55933654,2125 -27444,Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C,0,0.6295433,1294 -27445,CCc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)s1,0,0.84106296,169 -27453,C/C(=N\NC(=O)c1ccccc1C)c1ccc(N2CCOCC2)cc1,0,0.5290895,2621 -27485,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F,0,0.30965617,8986 -27492,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C,0,0.24912581,12625 -27497,CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1,0,0.6698103,929 -27522,CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1,0,0.39321446,5671 -27529,CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C,0,0.48983017,3269 -27531,CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1,0,0.6623756,1006 -27537,C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2,0,0.30098823,9438 -27590,CCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1,0,0.07443231,23353 -27597,O=C(NCCOc1ccccc1)c1cncc(Br)c1,0,0.20917843,15444 -27604,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C(C)=O)cc2)c(Br)c1,0,0.4516299,4045 -27610,CC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C,0,0.5035923,3017 -27643,CCOc1cc(CNc2ccccc2)cc(Br)c1OCc1ccc(F)cc1,0,0.66722405,953 -27650,COC(=O)c1cscc1NC(C)=O,0,0.22938785,13995 -27651,CCCC(=O)NC(Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F,0,0.29872113,9559 -27662,CC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C,0,0.5318751,2566 -27686,NC(=O)c1cccnc1Oc1cccc(Cl)c1,0,0.42293552,4798 -27692,CCCCNC(=S)NNC(=O)c1csc2ccccc12,0,0.26944563,11239 -27709,CC(/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)=C\c1ccco1,1,0.9100274,47 -27718,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1Cl,0,0.2482153,12689 -27724,Cc1c(N=C2SCC(=O)N2/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.4675736,3658 -27731,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cccc(OC(F)F)c1,0,0.43111846,4591 -27735,COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,0,0.40764984,5222 -27740,COc1cc2c(cc1NC(=O)Nc1ccc(C)cc1)oc1ccccc12,0,0.66424584,983 -27752,COc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)c2ccccc2n1,0,0.7951301,288 -27757,CCCCn1c(-c2csc3ccccc23)n[nH]c1=S,0,0.33943844,7604 -27775,COc1ccc(NC2=NC(=S)N(c3cccc(C)c3)C23CCCCC3)cc1,0,0.5427687,2385 -27777,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1,0,0.08864532,23009 -27780,C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)OCO2,0,0.5377901,2480 -27798,Cc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1,0,0.42680612,4703 -27803,CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1cccc(C)c1,0,0.6403338,1191 -27816,CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F,0,0.10470604,22455 -27818,COc1ccc(NC2=NC(=S)N(c3ccccc3C)C23CCCCC3)cc1,0,0.54029274,2432 -27825,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1,0,0.4256188,4729 -27833,COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC,1,0.8783273,92 -27836,COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC,0,0.38993755,5781 -27840,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21,0,0.4242207,4766 -27848,COC(=O)Cc1ccc(NC(=S)NCCCO)cc1,0,0.36361986,6671 -27867,CCc1ccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)cc1,0,0.40620425,5265 -27876,Cc1ccc(-n2c(Cn3nc(C(F)(F)F)cc3C)n[nH]c2=S)cc1,0,0.2929961,9841 -27883,O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.42071643,4851 -27895,COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.5437511,2370 -27899,COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccccc1,0,0.61668795,1425 -27925,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc3ncnc(N)c23)cc1,0,0.76235664,418 -27950,O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl,0,0.2751418,10860 -27987,Cc1cccc(C)c1NC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,0,0.28462738,10318 -28009,CCC1S/C(=N/N=C/c2cccs2)NC1=O,0,0.26425967,11574 -28051,O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.3122644,8863 -28056,CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1,0,0.6001508,1611 -28083,COc1ccc(OC)c(/C=N/NC(=O)c2csc3ccccc23)c1,0,0.7091662,655 -28086,COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2,0,0.18972804,16878 -28089,CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1,0,0.71863824,613 -28095,CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.21112873,15316 -28107,CCOc1ccccc1/C=N/NC(=O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1,0,0.83646417,180 -28111,O=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.26982206,11218 -28115,CCn1nc(C)c(NC(=O)/C=C/c2cnn(C)c2)c1C,0,0.5188998,2777 -28123,Cc1ccccc1Cn1cc(NC(=O)COc2ccccc2)cn1,0,0.29390186,9800 -28129,CCC(CC)C(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(C)s2)c1,0,0.14714822,19991 -28131,CNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1,0,0.18632141,17120 -28156,C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.24317724,13039 -28157,CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)C1,0,0.37080413,6428 -28165,Cc1cc(-c2ccccc2)n2nc(C)c(-c3ccccc3)c2n1,0,0.6852463,814 -28184,Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1,0,0.5087316,2943 -28188,CC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1,0,0.5956732,1675 -28206,Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.17146277,18205 -28215,COc1ccc(/C=N/N(C(C)=O)c2nc(-c3ccc(C)cc3)cs2)cc1,0,0.76537746,405 -28231,Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1,0,0.44193277,4286 -28232,COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1OC,0,0.2218423,14506 -28247,COc1cccc(OCC(=O)NN=C2c3ccccc3-c3ccccc32)c1,0,0.5856864,1787 -28257,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.37500212,6267 -28280,COc1ccc(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c(C)c1,0,0.41528568,5010 -28295,Cn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.14915152,19855 -28313,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1,0,0.113077305,22062 -28320,CCOC(=O)c1cc(Br)c(=O)n2ccccc12,0,0.2350417,13602 -28328,Cc1c([N+](=O)[O-])c(C(=O)N2CCCC2)nn1C,0,0.28925213,10030 -28335,Cc1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)no1,0,0.35031793,7149 -28343,CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C,0,0.28599286,10226 -28357,Nc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1,0,0.6787309,864 -28366,Cc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C)cc2)c(C)c1,0,0.2281444,14092 -28378,O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O,0,0.18786734,17006 -28404,CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(Cl)cc1,0,0.16888633,18397 -28443,Fc1ccccc1/C=N/Nc1nn[nH]n1,0,0.47956666,3416 -28458,COc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1,0,0.2703823,11186 -28482,Nc1nonc1C(=O)NCCNCc1ccccc1,0,0.20304638,15873 -28485,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1,0,0.4619245,3797 -28488,CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.09987791,22642 -28502,COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC,0,0.58598197,1781 -28567,CCN(CC)CCNS(=O)(=O)c1ccc(OC)c(Br)c1,0,0.26757032,11348 -28610,CCCCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1,0,0.5228661,2720 -28635,COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1,0,0.19334358,16605 -28637,O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1,0,0.46938917,3618 -28638,COc1cccc(N=Nc2c(=O)[nH]n3c(=O)cc(C)[nH]c23)c1,0,0.33119532,7965 -28647,Cn1cnc([N+](=O)[O-])c1Sc1ncccc1N,0,0.4982039,3106 -28649,Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl,0,0.44247112,4269 -28666,O=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1,0,0.34085113,7549 -28692,C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1Cl,0,0.14876819,19878 -28698,COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.5299064,2604 -28707,Cc1cc(C(=O)NCC(C)C)c2ccccc2n1,0,0.35949087,6819 -28720,O=C1OCC(CO)(CO)N=C1NNc1ccc(Cl)c(Cl)c1,0,0.3980469,5502 -28734,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)nc1,0,0.40246347,5367 -28746,N#C/C(=C(/O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.5494715,2267 -28776,COc1cc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)ccc1O,0,0.8207126,221 -28788,CCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1,0,0.3653279,6610 -28794,Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1,0,0.3047161,9242 -28816,Cc1cc(C(F)(F)F)nn1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.30181864,9403 -28820,Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,0,0.62002975,1384 -28831,O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1,0,0.11443084,21978 -28841,COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1,0,0.5535763,2206 -28869,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,0,0.41151822,5111 -28880,COc1ccccc1O,0,0.33009198,8011 -28895,CC(C)NC(C)C,0,0.3698346,6462 -28907,C=CCNC(N)=S,0,0.3396846,7593 -28909,CCOC(C)OCC,0,0.37035108,6440 -28919,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,0,0.28553936,10248 -28929,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0,0.5920025,1711 -28933,CC(=O)Nc1ccccc1,0,0.29614678,9694 -28948,CC(C)=O,0,0.34890673,7222 -28964,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.26606148,11447 -28975,O=Cc1ccco1,0,0.53651726,2499 -29002,CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.18185326,17448 -29003,COc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.14312701,20236 -29018,Cc1cccc(CSc2cccc3cccnc23)c1,1,0.6946827,752 -29029,CCCCNC(=S)NNC(=O)c1csc2c1CCC(C)C2,0,0.2878326,10122 -29049,Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1,0,0.45685843,3912 -29060,O=C1/C(=C/c2ccccc2)NC(=S)N1CCCn1ccnc1,0,0.41212952,5095 -29134,C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccccc1,0,0.4760932,3492 -29141,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1,0,0.25785938,11995 -29155,CN(/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccccc1,0,0.2968868,9659 -29157,COc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C,0,0.42490444,4749 -29170,N#Cc1cc([N+](=O)[O-])cnc1NCC(O)CO,0,0.22822666,14086 -29176,CN=C(Nc1ccccc1)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O,0,0.24322341,13035 -29179,C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1,1,0.24446645,12955 -29197,O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1,0,0.2549263,12183 -29223,Cc1ccc([N+](=O)[O-])cc1N=C(c1cccc(Br)c1)N1CCOCC1,0,0.5017303,3046 -29252,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1,0,0.24661787,12805 -29253,Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Cc1cccs1,0,0.5538309,2200 -29254,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2OC)c1=S,0,0.40347156,5337 -29258,CCN(C(N)=S)c1ccccc1,0,0.2663616,11423 -29259,CC(Sc1nc(NCc2ccccc2)nc(N(C)C)n1)C(=O)Nc1ccccc1,0,0.47987705,3407 -29260,N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1,0,0.53553003,2516 -29278,Nc1ccc(-c2sc(N)nc2-c2ccccc2)cc1,0,0.58068764,1851 -29285,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5c(Cl)cccc5Cl)c4C)c3n2)cc1,0,0.71705437,624 -29292,CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2cc(Cl)ccc2Cl)c1=S,0,0.55448484,2191 -29295,O=C1C(=Cc2cccn2-c2ccc(O)cc2)C(=O)c2ccccc21,0,0.86009693,121 -29316,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cccs1,0,0.4381604,4386 -29318,COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1,0,0.8211737,217 -29319,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1,0,0.15798712,19184 -29320,COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1,0,0.4515168,4049 -29335,COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC,1,0.76848435,398 -29355,O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc2nc[nH]c2c1,0,0.703225,688 -29373,O=C(NCCO)c1ccc2[nH]c3ccccc3c2c1,0,0.4181527,4917 -29388,Nc1nnnn1/N=C/c1cccc(O)c1,0,0.25118333,12466 -29406,CCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12,1,0.90759057,57 -29418,COC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,0,0.41337287,5063 -29446,O=C(Oc1cccc(N=C2C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1,1,0.79609597,282 -29453,CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C,0,0.34341535,7433 -29486,CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,0,0.39839494,5485 -29533,CCc1cc[n+](-c2nc([O-])sc2C=O)cc1,0,0.35018638,7151 -29537,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O,0,0.6959052,748 -29546,CC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.55422854,2194 -29549,Cc1ccc2occ(/C=N/O)c(=O)c2c1,0,0.3777778,6160 -29602,COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1,0,0.26324865,11654 -29608,Cc1ccccc1OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.5471951,2316 -29659,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C,0,0.3261563,8211 -29668,COc1cccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1,0,0.19356042,16584 -29683,COC(=O)Nc1ccc2ncn(C)c(=O)c2c1,0,0.38675973,5883 -29690,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)c1,0,0.29329482,9826 -29705,COc1ccc(CNC(=O)CCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1,0,0.27789095,10708 -29745,O=C(O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.1414329,20344 -29793,CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.22729196,14166 -29835,N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1,0,0.69442904,753 -29838,O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1,0,0.22018756,14650 -29847,Clc1ccc(NCc2nnsc2Cl)cc1,0,0.27003464,11207 -29848,N#Cc1cc(-c2ccccc2)cn(Cc2c(Cl)cccc2Cl)c1=O,0,0.59399563,1692 -29857,COC(=O)CSc1ncc(OC)c(OC)n1,0,0.1746689,18000 -29864,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F,0,0.2690958,11263 -29875,Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.37729466,6174 -29886,CNC(=S)NNC(=O)c1cccc(C(F)(F)F)c1,0,0.30613697,9159 -29888,O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2Cl)no1,0,0.20601642,15671 -29890,COc1ccc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)cc1,0,0.47153246,3572 -29916,CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)c(Cl)c1,0,0.519679,2764 -29943,COc1ccc(Oc2c(C=O)c3ccccc3n2C)cc1,0,0.6930491,765 -29945,N#Cc1c(-c2ccccc2)ccn(Cc2ccccc2Cl)c1=O,0,0.56656134,2028 -29949,O=S1(=O)C=C(SCc2ccccc2)Nc2ccccc21,0,0.34542236,7356 -29966,Cc1ccc(CS(=O)(=O)c2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.4795414,3418 -30003,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C,0,0.43671966,4432 -30007,CCS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1Cl,0,0.800264,273 -30008,COC(=O)c1sccc1NC(=O)CSc1cccc(Cl)c1Cl,0,0.26183745,11737 -30014,Cc1ccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)cc1,0,0.27882048,10657 -30022,Cc1ccc(CN2CCS(=O)(=O)CC2)cc1,0,0.2607563,11802 -30034,CCOc1cnc(-c2ccc(Cl)cc2)o1,0,0.28007257,10594 -30056,CC(C)(C)n1nc(-c2ccc(F)cc2)c2c(N)ncnc21,0,0.36337575,6681 -30072,CCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O,0,0.463933,3742 -30112,Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1,0,0.39872608,5479 -30128,O=C(Nc1ccccc1F)c1ccc(-n2cncn2)nc1,0,0.20608737,15668 -30141,COc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1,0,0.33698136,7707 -30171,CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1,0,0.2889893,10054 -30177,Cc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1,0,0.27826914,10687 -30189,CCC(C)Oc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,0,0.43860126,4380 -30211,Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Oc2ccccc2)n1,0,0.60694015,1533 -30242,Cc1cccn2c(/C=N/OCc3cccc(F)c3)c(-c3ccc(Cl)cc3)nc12,0,0.4315257,4581 -30243,O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F,0,0.1656767,18621 -30272,O=C(Nc1ccccc1)N(Cc1ccccc1)CC(O)C(F)(F)F,0,0.18469226,17245 -30274,O=c1oc(Nc2ccccc2F)nc2ccccc12,0,0.58885723,1755 -30290,COc1ccc(OCc2cnc(Cl)s2)cc1,0,0.3109952,8916 -30300,O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CN2,0,0.24784155,12709 -30315,O=c1oc(Nc2ccc(F)cc2)nc2ccccc12,0,0.5983428,1647 -30326,O=c1c2ccccc2nc2n1C(CSc1ccc(Br)cc1)CN2,0,0.31640664,8655 -30332,CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,0,0.5487131,2278 -30334,O=c1nc2ccccc2c2n1CC(CN1CCN(c3ccccc3F)CC1)N2,0,0.4632977,3761 -30343,O=C1CCCN1CC(O)CS(=O)(=O)c1ccccc1,0,0.27482995,10879 -30372,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F,0,0.16563705,18624 -30384,C=CCn1c(C)cc(C)c(C#N)c1=O,0,0.38289565,6012 -30389,O=C1COc2ccc(NC(=O)N3CCN(c4ccccc4Cl)CC3)cc2N1,0,0.3741861,6300 -30425,Cc1cc(C)n(Cc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.42877507,4646 -30453,Cc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.39645872,5560 -30460,Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.5610592,2100 -30477,Clc1ccc2[nH]c(-c3ccccc3)cc2c1,0,0.5754829,1910 -30480,CN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,0,0.09452836,22834 -30484,Cc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1,0,0.28920892,10036 -30544,Cc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F,0,0.5408924,2424 -30549,C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1,0,0.24667606,12801 -30556,Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccc(Cl)cc2)c1Cl,0,0.60899484,1501 -30575,CNc1c2c(nn1C)CCCC2,0,0.1841472,17281 -30603,COc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,0,0.2046849,15760 -30607,CC(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)C(=O)NN,0,0.30418262,9269 -30610,CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1,0,0.31455442,8750 -30628,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1c(Cl)cccc1Cl,0,0.6509743,1098 -30631,COc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1,0,0.6441328,1157 -30635,Nc1c(-c2ccc(Cl)cc2)cnn1-c1cccc([N+](=O)[O-])c1,0,0.58223814,1831 -30641,COc1ccc(CN=C2Nc3ccccc3CS2)cc1,0,0.5065015,2972 -30663,Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc(C(F)(F)F)c1,0,0.5823275,1828 -30664,CC(C)OC(=O)c1cccnc1N1CCN(c2ccc(F)cc2)CC1,0,0.22918546,14010 -30666,COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1,0,0.90894973,53 -30667,CC(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12,1,0.5143663,2856 -30669,Cc1nnsc1S(=O)(=O)Cc1ccccc1Cl,0,0.30917916,9009 -30671,CCOC(=O)C(=CNc1cccc(N)n1)C(=O)OCC,0,0.32286456,8355 -30675,Clc1ccc(-c2nnc3n2CCCC3)cc1Cl,0,0.30263096,9351 -30684,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,0,0.39245167,5700 -30692,CN(C)Cc1cnc2ccc(Cl)cn12,0,0.22655645,14208 -30693,CNc1nc(Sc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,0,0.49596858,3145 -30714,O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccccc2)c1N1CCCC1,0,0.4092291,5179 -30716,COc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1,0,0.31654355,8645 -30719,COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1OC,0,0.33102155,7972 -30726,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCO,0,0.2435513,13015 -30727,CCOC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(=O)OCC)C1c1ccccc1,0,0.38787168,5846 -30753,Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1,0,0.4080398,5210 -30758,CCC(C)(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-],0,0.26637346,11422 -30763,COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N,0,0.5169502,2811 -30767,Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1,0,0.2241639,14367 -30797,CC(C)(C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.23164831,13831 -30817,O=C(NNC(=O)c1ccccc1)C(=O)N1CCCCC1,0,0.22335279,14428 -30825,O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.22510225,14304 -30830,O=C1/C(=C\c2ccc3c(c2)OCO3)N2CCC1CC2,0,0.4088966,5187 -30832,Cc1ccc(/C=N/NC(=O)c2ccco2)s1,0,0.56621385,2032 -30842,CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(C)cc1,0,0.6516734,1091 -30845,CCOc1ccc(Cn2ccnc2CCl)cc1[N+](=O)[O-],0,0.7660194,402 -30853,COC(=O)CCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.17935738,17631 -30855,CCOc1cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OC,0,0.6460946,1144 -30879,COc1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)OCc2ccccc2)cc1,0,0.12377979,21465 -30888,CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2,0,0.68684244,799 -30912,CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)o2)cc1,0,0.395221,5609 -30918,Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1,0,0.41242966,5089 -30930,Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccccc2C)cc1Cl,0,0.31229755,8860 -30961,CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.20486516,15744 -30962,Cc1ccccc1NC(=O)C1C2CCCC1C2c1ccccc1,0,0.22117124,14561 -30994,N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1Br,0,0.7436788,496 -31009,O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1,0,0.7806982,342 -31024,O=[N+]([O-])c1ccc(N2CCOCC2)nc1,0,0.31073517,8929 -31035,CC(C)N1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.2243423,14353 -31057,COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC,0,0.30466506,9246 -31058,O=C(COc1ccc(Cl)cc1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1,0,0.45723945,3900 -31073,CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)c(C)c1,0,0.6851276,817 -31085,Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCCCC1,0,0.11974078,21687 -31086,FC(F)(F)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1,0,0.34741187,7288 -31097,Cc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-],0,0.19572432,16418 -31122,CC(=O)NN1C(=O)/C(=C\c2ccccc2)SC1=S,0,0.5325913,2556 -31145,C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccs1,0,0.46250048,3780 -31160,CCOC(=O)C(/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-])C(C)C,0,0.32726395,8146 -31225,C=CCn1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21,0,0.8663332,110 -31235,Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1,0,0.32302442,8345 -31238,CCNC(=S)NNC(=O)c1cc(C)on1,0,0.16256167,18846 -31245,CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3cccc(C)c3)n2)CCc2ccccc21,0,0.38835508,5824 -31249,COC(=O)/C=C/C(=O)NCc1ccco1,0,0.15495767,19425 -31257,COc1cccc(C(NC(=O)c2ccccc2F)NC(=O)c2ccccc2F)c1,0,0.54805744,2289 -31267,CCCCSc1ccc2nc(-c3ccc(C#N)cc3)cn2c1,0,0.50317526,3022 -31326,O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1Cl,0,0.5611903,2096 -31354,Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)n1,0,0.5100143,2922 -31357,Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1,0,0.21053693,15359 -31365,CCCc1cc2c(cc1NC(=O)c1ccc(Br)cc1)OCO2,0,0.41269773,5080 -31368,COc1cc2c(cc1OC)C(=O)CC(C)S2,0,0.2560182,12120 -31377,CCCc1cc2c(cc1NC(=O)c1ccccc1C)OCO2,0,0.3562718,6927 -31392,CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12,0,0.33575562,7758 -31408,Cc1ccc(C(=O)Oc2cc(C)n(C)c(=O)c2)cc1,0,0.3102775,8957 -31424,COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(c23)NC(c2ccccc2)NC4=O)cc1,0,0.6676568,948 -31430,COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cc(OC)c(OC)c(OC)c1,0,0.5342834,2539 -31434,CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N,0,0.3743881,6290 -31439,CN1CCN(NC(=O)c2ccc(F)cc2)CC1,0,0.23650996,13467 -31440,O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1cccs1,0,0.19764361,16265 -31453,COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1,0,0.43158087,4577 -31490,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)cc2)cc1,0,0.66147155,1018 -31497,CCCCn1nc2cc(C(=O)NCc3ccco3)ccc2c1OCC,0,0.27180928,11073 -31506,CCCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC,0,0.27786368,10711 -31511,Cc1ccc(-c2cc(C(=O)Nc3nn[nH]n3)c3ccccc3n2)c(C)c1,0,0.5903679,1734 -31520,CCCCn1nc2cc(C(=O)N[C@H](C)C3CCCCC3)ccc2c1OCC,0,0.17046912,18279 -31525,CCCCn1nc2cc(C(=O)NCc3ccccc3OC)ccc2c1OCC,0,0.2894693,10022 -31529,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.2330433,13732 -31535,Nc1nc2ccc([N+](=O)[O-])c(N)c2s1,0,0.47701174,3471 -31540,CCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1,0,0.26633188,11427 -31542,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1,0,0.7588248,432 -31549,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2Br)cc1,0,0.2793485,10629 -31553,CCC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.29477644,9759 -31572,CC(C)C(=O)Nc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.4565755,3919 -31582,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1,0,0.5379495,2474 -31603,CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C,0,0.33887285,7628 -31606,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-],0,0.27973098,10610 -31625,CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1,0,0.6071188,1527 -31627,CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1,0,0.5311171,2580 -31640,CC(C)NC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O,0,0.0861573,23080 -31666,COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1,0,0.46517372,3717 -31681,O=C(NCc1ccccc1C(F)(F)F)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2,0,0.19914366,16149 -31687,COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1,0,0.17254531,18141 -31694,COc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1,0,0.055105362,23564 -31705,CCOCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl,0,0.24127129,13162 -31708,CC(C)n1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21,0,0.75587606,445 -31712,CCCCN(CCCC)CCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.3504361,7146 -31721,O=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1,0,0.27827677,10686 -31729,CCCCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O,0,0.06973507,23426 -31763,CC(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-],0,0.31806824,8567 -31786,Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)cc1,0,0.5832197,1817 -31805,Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1,0,0.2214164,14543 -31811,COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1,0,0.62758094,1313 -31832,COc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1,0,0.26725233,11368 -31852,COc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1,0,0.07231332,23390 -31861,C=CCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O,0,0.121227525,21610 -31864,CCCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O,0,0.065227285,23469 -31877,CN(C)c1ccc(NC(=S)N(CCc2ccccc2)C2CC(=O)N(c3c(Cl)cccc3Cl)C2=O)cc1,0,0.44844708,4117 -31881,CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1CC,0,0.4350658,4473 -31888,CCCn1nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1OCC,0,0.35663763,6919 -31904,COCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC,0,0.261655,11755 -31909,CCOc1c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2nn1CC,0,0.26170027,11751 -31924,CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)c(OC)c1)C(=O)c1ccccc1-2,0,0.7313123,563 -31936,O=C1C(Oc2ccccc2)C(c2cccs2)N1Cc1ccc2c(c1)OCO2,0,0.3797485,6093 -31948,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)n2)c1,0,0.6033844,1573 -31953,Cc1ccnc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1,0,0.16131854,18941 -31954,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)cc1OC,0,0.68163747,841 -31974,Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,0,0.4350917,4471 -31976,CCNc1nc(NCC)nc(N(C)N)n1,0,0.2672656,11366 -31990,COCCCNC(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0,0.17431144,18030 -31992,Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1,0,0.28970906,10009 -31998,Cc1ccc2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc2c1,1,0.85792255,127 -32007,Cc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F,0,0.3280117,8108 -32020,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1,0,0.33563828,7767 -32049,NNC(=O)CNC(=O)c1ccccc1F,0,0.15467027,19447 -32081,CCOc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1,0,0.588076,1765 -32086,O=C(CSc1cccc2cccnc12)OCC(=O)c1ccc(Br)cc1,0,0.50054556,3067 -32095,Cc1ccc(CN2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,0,0.5794144,1871 -32097,COc1cc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc(OC)c1,0,0.6809621,846 -32106,Cc1cc(C)cc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)c1,0,0.13622034,20693 -32110,COc1ccc(-c2cc(=Nc3ccc(C)cc3)c3ccccc3o2)cc1,0,0.68558687,812 -32118,Cc1ccc(C(=O)NNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,0,0.15823868,19160 -32132,CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1,0,0.28792202,10117 -32138,COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1,0,0.4982953,3104 -32142,CC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.18505575,17217 -32195,O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,0,0.18936916,16902 -32196,O=C1CC(c2cccc(Br)c2)c2cc3c(cc2N1)CCC3,0,0.7185288,614 -32206,CCCCc1nc2cc(N)c(C)nc2n1Cc1ccc(Br)cc1,0,0.50560224,2988 -32220,COc1ccc(N2CCN(C(=O)CSc3ncnc4scc(-c5ccc(C)cc5)c34)CC2)cc1,0,0.45705608,3906 -32226,COc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,0,0.38528922,5938 -32242,CNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.3063679,9152 -32249,CC(CCc1ccccc1)NC(=O)c1cccs1,0,0.22651795,14213 -32272,O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1,0,0.45942393,3859 -32275,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1cccs1,0,0.34469444,7396 -32300,CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1,0,0.11226615,22125 -32313,COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2cccs2)C1=O,0,0.5168671,2816 -32315,O=C(CC(=O)N/N=C\c1c(Cl)cccc1Cl)NCc1ccccc1,0,0.4226243,4808 -32322,NNC(=O)CN1C(c2cccc(Cl)c2)=Nc2ccc(Br)cc2C1c1ccccc1,0,0.44165966,4294 -32338,CCCC/C(C)=N/NC(=O)C(=O)NCCc1ccccc1,0,0.22353996,14415 -32341,Cc1cccc(C)c1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.555678,2176 -32350,O=C(NCC1CCCO1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1,0,0.1029007,22539 -32355,COCCNC(=O)CN1CCC(NC(=O)C(C)(C)C)CC1,0,0.1357398,20727 -32359,O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.15403934,19505 -32369,COc1ccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])cc1,0,0.40412864,5323 -32376,O=[N+]([O-])c1cccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)c1,0,0.6456202,1148 -32377,C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.6164801,1428 -32383,Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1,0,0.22076553,14592 -32386,CCC(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,0,0.12587148,21344 -32400,Cc1ccc(C)c(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1,0,0.8500594,147 -32410,Cc1cnn(-c2cc(N/N=C/c3ccc(F)cc3)ncn2)c1,0,0.6770905,874 -32415,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1ccccn1,0,0.15544537,19388 -32425,COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(OC)c1OC,0,0.80899745,246 -32436,Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1C,0,0.6794077,858 -32447,COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C,0,0.31402087,8789 -32457,CCCCC(=O)N/N=C(\C)CC(=O)Nc1cc(Cl)ccc1OC,0,0.18157627,17463 -32465,COc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1,0,0.22768262,14136 -32469,CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21,0,0.33997753,7583 -32482,COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1,0,0.22138952,14546 -32486,Cc1nc2ccccc2n1CC(=O)N/N=C\C=C\c1ccccc1,0,0.6613901,1020 -32488,CCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.15661722,19295 -32495,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)n1,0,0.4752132,3507 -32497,CCOc1cc(NC(=S)Nc2ccccc2)c(OCC)cc1NC(=O)c1ccc(OC)cc1,0,0.71166766,642 -32506,COc1ccc(OCCNC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.27369094,10949 -32508,COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1,0,0.39685267,5544 -32537,Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1,0,0.8577121,128 -32547,Cc1ccc(CNC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.2386714,13324 -32560,Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,0,0.25577125,12140 -32565,CN1/C(=C/C=C(/C#N)C(N)=O)C(C)(C)c2ccccc21,1,0.5258123,2671 -32569,Cc1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.084933594,23113 -32590,Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.44656625,4163 -32601,CC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O,0,0.16743946,18492 -32607,COc1ccc(C(=O)NC2CCN(C(=S)NCc3ccco3)CC2)cc1,0,0.20086758,16034 -32632,C/C(CC(=O)Nc1ccccc1Br)=N\NC(=O)C(=O)N1CCCC1,0,0.16364415,18762 -32634,CC(=O)c1c(OC(=O)c2ccc(C)cc2)c2ccccc2n1C,0,0.40639156,5258 -32655,COc1ccc(NC(=S)N2CCC(c3nc4ccccc4[nH]3)CC2)c(OC)c1,0,0.26319483,11657 -32667,Cc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1,0,0.38011503,6083 -32684,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.21882977,14762 -32685,O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccccc2)CC1,0,0.25305754,12329 -32718,CCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1,0,0.17863218,17701 -32720,CCc1ccc2c(c1)cc(CN(C(=S)Nc1ccccc1)C1CC1)c1nnnn12,0,0.37900943,6119 -32735,Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.29853287,9573 -32749,Cc1ccc(F)cc1NC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2,0,0.17930722,17636 -32768,COc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1OC,0,0.2537272,12284 -32784,Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)cc1,0,0.5612093,2093 -32786,COc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1,0,0.33800378,7662 -32788,CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccc(F)c1,0,0.7525502,464 -32790,CC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,0,0.1860211,17146 -32791,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,0,0.16479526,18673 -32796,CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1,0,0.19851728,16203 -32808,COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3cccc(Cl)c3)n2)c1,0,0.57168925,1959 -32819,COc1cccc2cc(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)c(=O)oc12,0,0.7981314,280 -32843,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12070698,21643 -32867,CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1,0,0.13137624,21038 -32897,COC(=O)c1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1,0,0.27965212,10612 -32908,COc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1OC,0,0.40568596,5281 -32935,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2nsc(Cl)c2Cl)cc1,0,0.24119389,13168 -32946,Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1,0,0.15093383,19726 -32954,COc1cc(SC)ccc1C(=O)NCc1ccc(C)cc1,0,0.25845087,11964 -32961,C(=C/c1nc2ccccc2[nH]1)\c1ccccc1,1,0.8497106,149 -32968,Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1,0,0.21287659,15205 -32971,COc1ccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,0,0.3641601,6652 -32979,CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1,0,0.79518414,287 -32983,CCCCC(=O)Nc1ccc(C)c(O)c1,0,0.2394669,13283 -33005,Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1,0,0.28768638,10127 -33014,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1,0,0.17501181,17973 -33017,Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-],0,0.3361728,7740 -33024,CCn1c(-c2cccnc2)n[nH]c1=S,0,0.11563605,21915 -33025,O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1,0,0.39469647,5621 -33030,Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1,0,0.88099426,90 -33033,Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1,0,0.2198983,14675 -33048,Cc1ccc(Nc2ncccc2C(=O)NCc2cccs2)c(C)c1,0,0.25733945,12034 -33062,CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)O,0,0.272434,11038 -33072,O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12,0,0.69723195,741 -33092,Cc1cccc(C)c1NC(=O)CS(=O)CC(=O)NCCCc1ccccc1,0,0.26208785,11727 -33110,CCOc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1,0,0.51817316,2790 -33133,NC(=S)c1cc2ccc(O)cc2oc1=O,1,0.6214024,1369 -33141,Nc1[nH]n2c(=O)c3c(nc2c1N=Nc1ccccc1)CCCC3,0,0.43049604,4604 -33180,CCc1ccccc1NC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1,0,0.12779668,21230 -33212,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,0,0.29257005,9860 -33244,COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1,0,0.40444478,5313 -33249,C=CCn1c(C(CCC(C)C)CC(C)(C)O)n[nH]c1=S,0,0.1784153,17718 -33274,C=CCOc1ccc(CNn2cn[nH]c2=S)cc1,0,0.25128624,12461 -33281,Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)c1,0,0.464403,3729 -33282,COCCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,0,0.38101235,6055 -33287,O=C(CSCc1c(Cl)cccc1Cl)NCc1cccnc1,0,0.08331257,23165 -33290,COCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1,0,0.16274641,18825 -33294,COc1ccccc1C1=Nc2cccc3cccc(c23)N1,0,0.7890519,311 -33310,Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-],0,0.29190376,9898 -33322,Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1C,0,0.34137473,7527 -33339,O=c1c2ccccc2nc(-c2cccs2)n1-c1ccccc1,0,0.5306681,2591 -33340,O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1,0,0.5602995,2110 -33344,Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2)cc1,0,0.22453421,14341 -33384,Cc1ccc(C)c(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1,0,0.2941773,9784 -33420,CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl,0,0.27017236,11201 -33421,N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1,0,0.30482876,9233 -33426,CC(Oc1ccccc1F)C(=O)/C=C/N(C)C,0,0.31143436,8901 -33437,COc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1,0,0.55820566,2143 -33442,N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.24702589,12773 -33448,CCOC(=O)COc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl,0,0.3568192,6911 -33450,CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1,0,0.6928935,766 -33454,CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21,0,0.54850274,2282 -33458,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1,0,0.46455812,3725 -33459,O=C(Nc1c(Cl)cccc1Cl)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1,0,0.39623952,5566 -33480,COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2OC)cc1,0,0.14193533,20312 -33483,Cc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.15720363,19240 -33484,CS(=O)(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1,0,0.5967841,1666 -33489,COc1ccc(CNC(=O)C(NC(C)=O)C(=O)Nc2ccc(OC)cc2)cc1,0,0.15730779,19230 -33495,Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)cc1,0,0.6026942,1582 -33509,O=C(Nc1ccccc1)OCc1cc(-c2ccccc2Cl)on1,0,0.2677218,11340 -33524,CCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.18793374,17000 -33557,Cc1ccc(C(=O)NNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.13357821,20880 -33573,C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1,0,0.29956752,9500 -33585,CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N,0,0.6447529,1150 -33605,CC(Oc1ccccc1Cl)C(=O)/C=C/N(C)C,0,0.31406718,8784 -33615,CCOC(=O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F,0,0.41437772,5032 -33623,Cc1nc(C(=O)N(C)C)nn1-c1cc(Cl)cc(Cl)c1,0,0.32786283,8114 -33626,CCOC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,0,0.32430175,8291 -33629,CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,0,0.40063488,5424 -33660,CCCNC(=O)c1cccc(C(F)(F)F)c1,0,0.26054347,11818 -33672,COc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1,0,0.16523966,18644 -33696,CCOC(=O)CSc1ncc(-c2ccccc2)cn1,0,0.2281055,14098 -33698,O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccco2)c1,0,0.19346856,16592 -33738,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.21683097,14911 -33764,CON/C=C(\C=Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,0,0.5368862,2495 -33790,CCc1nc2cc(CC(=O)O)ccc2o1,0,0.2074936,15565 -33803,FC(F)(F)c1cccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0,0.3109132,8923 -33807,Cc1ccccc1CSc1nccn1-c1ccccc1,0,0.38041,6082 -33814,COCc1cc(=O)[nH]c2cc(NC(=O)C(C)(C)CCl)c(C)cc12,0,0.75432175,454 -33818,O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1c1nc2ccccc2s1,0,0.52784353,2640 -33822,O=C(NNS(=O)(=O)c1cc(Cl)ccc1Cl)C1CCN(Cc2ccccc2)CC1,0,0.109359734,22255 -33839,Clc1ccccc1CSc1nnc(/C=C/c2ccccc2)o1,0,0.5984764,1643 -33848,CC(Oc1ccc(Cl)cc1)C(=O)/C=C/N(C)C,0,0.38813245,5830 -33867,COc1ccc(-n2c(C)n[nH]c2=O)cc1OC,0,0.29231897,9873 -33874,O=C(OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1,0,0.26350218,11634 -33877,COc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,0,0.24952208,12601 -33911,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,0,0.13120285,21050 -33927,O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1,0,0.25597972,12129 -33936,Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Br)cc1,0,0.501121,3056 -33967,CCc1ccc(CSc2nccn2-c2ccccc2)cc1,0,0.46208113,3794 -33999,Clc1ccc(Nc2ncn[nH]2)cc1,0,0.26018244,11840 -34012,COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1,0,0.4400296,4336 -34016,O=C(Nc1ccnc(-c2cccnc2)n1)c1cccc(Cl)c1Cl,0,0.57178813,1957 -34047,COc1ccccc1CNC(=O)C1CC(c2c(Cl)cccc2Cl)=NO1,0,0.27639243,10791 -34055,O=C(c1ccccc1)c1cnc(Nc2ccccc2Cl)s1,0,0.60961825,1494 -34063,Cc1ccc(C(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.23144609,13842 -34066,Cc1nnsc1SCCNC(=O)c1ccc(F)cc1,0,0.17710596,17813 -34067,COc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1,0,0.28079176,10551 -34088,Cc1cc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1,0,0.38947818,5792 -34091,COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C(C)C)cc1,0,0.24533609,12880 -34095,COC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.449199,4095 -34097,COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1,0,0.5387855,2458 -34116,CCNC(=O)O/N=C(\C)c1sc(-c2ccc(Cl)cc2)nc1C,0,0.30785674,9071 -34120,O=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.28128058,10517 -34132,O=S(=O)(c1ccc(F)cc1)n1ccc2cccnc21,0,0.29485774,9753 -34147,Cc1ccc(S(=O)(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1,0,0.59629107,1671 -34151,NC(=O)c1nn(-c2ccccc2)c(=O)cc1O,0,0.29259485,9859 -34160,Cc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cc32)cc1,0,0.67196596,912 -34164,O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1,0,0.25630677,12101 -34172,COC(=O)c1sc2ncccc2c1OCc1cccc(Cl)c1,0,0.508404,2949 -34174,CC(=O)C1=NOC(CNC(=O)c2c(-c3ccccc3Cl)noc2C)C1,0,0.23625064,13489 -34180,O=C(NNS(=O)(=O)c1ccccc1)c1cc2cc3ccccc3nc2s1,0,0.5213711,2734 -34207,Cn1sc(NC(=O)c2ccccc2Cl)nc1=O,0,0.29820576,9589 -34209,O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1Cl,0,0.25771287,12011 -34237,Cc1nc(-c2cccnc2)sc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.4101027,5151 -34238,Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.51755136,2802 -34241,CC(C)N=C(Nc1ccc(Cl)cc1)c1cccnc1,0,0.34690192,7303 -34249,Cc1ccc(-n2nc(N)c3c(=O)oc(N(C)C)nc32)cc1,0,0.51299495,2877 -34275,CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1,0,0.19933695,16131 -34286,COc1ccc(-c2ccnc3nc(N4CCN(c5ccccc5)CC4)nn23)cc1,0,0.56510484,2043 -34290,CC(Oc1ccc(F)cc1)C(=O)/C=C\N(C)C,0,0.362325,6718 -34291,FC(F)(F)c1cnc(/C=C/Nc2ccccc2Cl)c(Cl)c1,0,0.5918086,1716 -34294,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.41883993,4900 -34303,CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1,0,0.620064,1382 -34306,C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C,0,0.47830343,3448 -34314,O=C(CSc1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.165278,18643 -34317,CC(C)Nc1nc(Oc2cccc(Cl)c2Cl)cc(C(F)(F)F)n1,0,0.35631818,6926 -34338,COC(=O)C1CC(O)CN1C(=O)c1ccco1,0,0.12559925,21366 -34342,CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC,0,0.33196926,7937 -34352,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1,0,0.2682006,11310 -34354,CCn1c(SC)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1,0,0.19440302,16514 -34356,N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1,0,0.24583575,12858 -34360,Cc1ccc(S(=O)(=O)N2CCCC2c2nc3ccccc3s2)cc1,0,0.55660355,2165 -34371,O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1,0,0.22057821,14612 -34392,CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)c(Cl)c2)n1,0,0.3220703,8388 -34396,COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(Cl)cc1Cl,1,0.5499377,2263 -34466,COCc1cc(Sc2cccc(Cl)c2Cl)nc(-c2ccccc2)n1,0,0.43331495,4532 -34496,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1cccc(C(F)(F)F)c1,0,0.66959953,932 -34499,C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N,0,0.8533067,142 -34504,CC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.33411628,7834 -34517,O=S1(=O)CCN(Cc2ccc(Cl)cc2)CC1,0,0.30832732,9047 -34540,Cc1ccc(-c2nc3sc4c(N)ncnc4c3c3c2CCCC3)cc1,0,0.69732565,740 -34543,Cc1ccc2cccnc2c1NC(=S)NC(=O)c1ccccc1,0,0.69614136,747 -34563,Cc1ccccc1N/N=C1\CCCNC1=O,0,0.33436814,7823 -34569,Cc1ccc(CNc2ncccc2-c2nc3cc(Cl)ccc3o2)cc1,0,0.62953925,1295 -34571,CCOC(=O)c1c(-c2ccccc2Cl)cn2ccccc12,0,0.3836612,5981 -34578,CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O,0,0.19289133,16640 -34581,COC(=O)c1cnc(SC)nc1C,0,0.2528461,12344 -34615,N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1,0,0.28336236,10394 -34626,Cc1ccc(N/N=C2/CCCNC2=O)cc1,0,0.32793656,8111 -34646,O=C(Nc1ccc(F)cc1F)c1ccc(-n2cncn2)nc1,0,0.27188402,11068 -34648,ONC(=Nc1ccc(Cl)cc1)c1ccccc1,0,0.36967233,6469 -34652,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.37783173,6156 -34659,Cc1ccc(C(=O)NNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1,0,0.49919733,3088 -34691,COC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C,0,0.49103948,3239 -34704,COc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(OC)c1,0,0.45538032,3941 -34705,CC(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.23195751,13803 -34707,Cc1cc2cc3c(N)[nH]nc3nc2cc1C,0,0.81095344,240 -34716,CC(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,0,0.18293351,17359 -34724,CN(C)C(/C=C/Nc1ccccc1F)=C(C#N)C#N,0,0.40664548,5247 -34753,C=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1,0,0.45652044,3923 -34766,N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N,0,0.8958098,70 -34800,O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1,0,0.5816397,1840 -34802,CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21,0,0.23350322,13703 -34814,COC(=O)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O,0,0.14492331,20123 -34821,O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1ccc(Cl)cc1Cl,0,0.51516026,2844 -34832,Cc1ccc(NC(=O)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1,0,0.31471208,8743 -34841,O=C(NNC(=O)c1sccc1-n1cccc1)c1cccc(Cl)c1,0,0.35974887,6808 -34843,CCOC(=O)C(CSCc1ccccc1)NC(=O)OC(C)(C)C,0,0.24325839,13030 -34851,COC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O,0,0.13507204,20774 -34861,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccc(Cl)cc1,0,0.34436357,7405 -34862,Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S,0,0.14205936,20304 -34876,O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1,0,0.25303212,12331 -34879,CCc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1,0,0.2669918,11387 -34888,O=c1ccc(/C=C/c2ccccc2)n[nH]1,0,0.6433321,1165 -34893,O=c1[nH]ncn1-c1ccccc1C(F)(F)F,0,0.25252947,12366 -34914,Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O,0,0.21314481,15181 -34932,COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Cl,0,0.39900297,5475 -34943,CC(C)NS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.26170504,11749 -34966,CN=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1,0,0.3965594,5555 -35004,O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F,0,0.16149366,18931 -35006,N#CC(c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.34537324,7361 -35026,Cc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1,0,0.40443715,5314 -35053,Cc1cc(-c2ccccc2)[nH]c(=O)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.55719316,2156 -35056,CCOC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.4325542,4550 -35065,Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)n(-c2ccccc2)n1,0,0.5514739,2235 -35071,CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.30837476,9046 -35074,CCOc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CC2=O,0,0.37504342,6265 -35085,Clc1ccccc1Nc1ncnc(-n2cccc2)n1,0,0.34573936,7340 -35093,N#Cc1c(C(F)(F)F)cc(-c2ccccc2Cl)[nH]c1=O,0,0.53501284,2522 -35110,COC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1,0,0.25606796,12117 -35111,Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(Cl)cc1,0,0.1724119,18148 -35115,COc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1O,0,0.5944182,1688 -35141,Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1,0,0.39439788,5632 -35165,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1Cl,0,0.536201,2503 -35166,O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.27723417,10749 -35172,CCn1c(SCc2cccc(OC)c2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.24779002,12712 -35199,CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.34911314,7211 -35212,O=c1nc2ccccc2c2n1CC(CN1CCN(c3cccc(Cl)c3)CC1)N2,0,0.43197167,4567 -35220,COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1OC,0,0.6974113,739 -35283,Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,0,0.43931186,4357 -35285,CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)cc2)c1,0,0.3289162,8064 -35288,COC(=O)C(C)(C(=O)OC)c1ccc([N+](=O)[O-])cn1,0,0.34432676,7406 -35289,COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21,0,0.742309,509 -35298,COc1ccc(N2C(=O)CS/C2=C\[N+](=O)[O-])cc1,0,0.579417,1870 -35301,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,0,0.3163005,8659 -35312,CN(C)S(=O)(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.30285054,9334 -35313,CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccccc1Cl,0,0.34988648,7163 -35317,Cc1nnsc1SCC(=O)O,0,0.099122286,22669 -35329,CCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.30715963,9099 -35338,COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1OC,0,0.8865962,83 -35371,COc1ccccc1C1=NOC(COc2ccc(Cl)c3cccnc23)C1,0,0.6769322,877 -35395,CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N,1,0.8211113,218 -35432,COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.22147301,14540 -35489,COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1,0,0.4226848,4805 -35513,COc1ccc(-c2nc(-c3cccc(C)c3)[nH]c(=O)c2C#N)cc1,0,0.8178681,229 -35519,CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-],0,0.36687607,6556 -35521,O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1,0,0.2455965,12868 -35538,COc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1,0,0.7493329,475 -35539,N=c1c2cn[nH]c2ncn1Nc1ccccc1,0,0.20446447,15779 -35551,Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2Cl)n1,0,0.43027258,4613 -35557,Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(F)cc2)cs1,0,0.67788035,870 -35561,S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl,0,0.45022112,4078 -35570,Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)c2nc(=S)[nH][nH]2)cc1,0,0.7093474,653 -35571,Cc1cc(C)cc(OCCCOc2cccc3cccnc23)c1,0,0.68343747,830 -35572,CCOc1ccccc1OCCOc1cccc(C(F)(F)F)c1,0,0.39809278,5498 -35602,CCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1,0,0.5146021,2852 -35621,CCCCC(CC)CN1C(=O)/C(=C/c2ccncc2)SC1=S,0,0.4256552,4727 -35627,CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1,0,0.176233,17888 -35631,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1,0,0.37300646,6341 -35634,CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1,0,0.37385628,6308 -35653,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCc2ccccc2C1,0,0.21019857,15389 -35654,CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C,0,0.53798014,2471 -35657,NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccccc2F)cc1,0,0.520459,2747 -35658,Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,0,0.33792642,7666 -35758,S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1,0,0.5557468,2173 -35764,CCN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21,0,0.6182845,1401 -35770,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1C(F)(F)F,0,0.30937544,8998 -35794,Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1,0,0.44306228,4247 -35807,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.1968918,16316 -35819,CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1,0,0.28034568,10570 -35824,CC(C)C1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O,0,0.5597161,2120 -35841,COc1cc(C)ccc1OCCOc1c(C)cccc1Cl,0,0.500959,3058 -35842,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccnc1,0,0.16032478,19003 -35886,O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(Cl)cc1,0,0.57731104,1894 -35901,COc1cc(C(=O)NCCOc2ccccc2)c(Br)c(OC)c1OC,0,0.36275628,6697 -35907,Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])nc2[N+](=O)[O-])c1,0,0.64601177,1145 -35912,COc1ccc(NC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.66870505,941 -35936,CNC(=S)Nc1cc(OC)ccc1OC,0,0.30597603,9168 -35946,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1,0,0.4867922,3313 -35952,COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1,0,0.44696397,4154 -35975,COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O,0,0.84105587,170 -35995,CC1(C)CC(=O)C=C(NCc2ccccc2)C1,0,0.25620785,12107 -36004,CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O,1,0.71951556,608 -36015,Cc1ccc(N2CCN(/N=C/c3sccc3C)CC2)cc1,0,0.3080121,9064 -36018,Cc1ccc(S(=O)(=O)/N=C(\N)Nc2nc(C)c3cc(C)c(C)cc3n2)cc1,0,0.46619767,3691 -36020,Cc1cc2c(cc1C)N(C(=O)CSC1=NCCS1)C(C)(C)c1ssc(=S)c1-2,0,0.42331892,4784 -36026,Cc1ccc(S(=O)(=O)N(C)/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1,0,0.4168262,4953 -36028,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1,0,0.2401241,13249 -36031,CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,0,0.6155983,1434 -36076,CCCc1nc2c(C)cc(C)cc2c(N)c1CC,0,0.60846263,1509 -36105,COc1cc(NC(=S)NCc2ccco2)cc(OC)c1,0,0.29857767,9572 -36107,COc1ccc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)cc1,0,0.708854,657 -36111,COc1ccccc1N1CCN(/N=C/c2c(C)nn(-c3ccccc3)c2C)CC1,0,0.45861852,3877 -36112,CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cn1,0,0.14821397,19917 -36129,CC(C)OC(=O)C(=O)/C=C(\Nc1ccccc1O)c1ccccc1,0,0.4214416,4831 -36166,COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.7019028,703 -36169,COc1cccc(N2CCN(C(=S)NCCc3ccccc3)CC2)c1,0,0.23579365,13530 -36170,COc1ccc(C(=O)Sc2ccc(C)cc2)cc1OC,0,0.42195234,4820 -36179,O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1,0,0.43599558,4454 -36181,COc1ccc(C(=O)NN2CCCCC2)cc1OC,0,0.25717732,12051 -36190,CCCOC(=S)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1,0,0.37065184,6432 -36210,Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1,0,0.5006849,3064 -36217,O=S(=O)(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1,0,0.4348965,4482 -36225,Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.5045854,3004 -36241,COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,0,0.6751804,889 -36242,CCCC(C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.49321443,3193 -36248,NC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1,0,0.2777368,10719 -36250,COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1,0,0.33470497,7807 -36251,CCOC(=O)c1cnc2c(C)cccc2c1NCCc1ccc(OC)c(OC)c1,0,0.6395974,1198 -36271,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1,0,0.6107779,1477 -36343,CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccccc1,0,0.5289855,2624 -36345,S=C(Nc1cccc(Cl)c1)N1CCOCC1,0,0.19865632,16186 -36358,Cc1ccc2nc(Cl)c(/C=N/NC(=O)CN3CCOCC3)cc2c1,0,0.528516,2633 -36389,NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1,1,0.9494182,14 -36427,COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccccc1,0,0.32088086,8443 -36435,CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,0,0.548549,2281 -36460,COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(F)cc1,0,0.15033403,19771 -36487,COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.883306,87 -36494,Cc1ccccc1/C=C1\OC(=O)c2ccccc21,0,0.7587328,433 -36496,O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.32629448,8206 -36497,CCOC(=O)N/N=C/c1ccccc1F,0,0.49877325,3095 -36500,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl,0,0.6650502,975 -36503,Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1,0,0.46743202,3664 -36508,Cc1ccc(C)c(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.33275044,7901 -36517,CC(C)CNC(=O)C(=O)NC1CCCC1,0,0.23021717,13937 -36526,COc1ccc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.48599613,3319 -36528,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)cc2)cc1,0,0.32598776,8221 -36533,O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1cccc(Cl)c1,0,0.29383892,9805 -36535,COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc(OC)c1OC,0,0.65960467,1031 -36547,CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1,0,0.31021523,8960 -36571,CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1,0,0.62894267,1304 -36591,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1,0,0.32650155,8192 -36592,CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.19563723,16421 -36598,O=C(NCCOc1cccc(Cl)c1Cl)c1cc(-n2cnnc2)ccc1Cl,0,0.4137834,5050 -36601,CCN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,0,0.34563157,7345 -36613,O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccc(F)cc2)CC1,0,0.3690723,6497 -36649,COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-],1,0.45406297,3974 -36664,CCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1,0,0.29640925,9683 -36668,COC(=O)C1=C(COc2ccc(F)cc2)NC(=O)NC1c1ccc(C)cc1C,0,0.5478616,2294 -36687,O=C(CCNc1cc(Cl)cc(Cl)c1)c1cccs1,0,0.11329749,22051 -36704,CCOc1cc(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,0,0.5717369,1958 -36708,Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21,0,0.51265925,2886 -36710,Clc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1,0,0.5743985,1929 -36712,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1,0,0.3874741,5857 -36720,COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)c(OC)c1,0,0.47934717,3423 -36747,O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccccc1,0,0.3619788,6727 -36779,CC(C)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0,0.507436,2965 -36788,Cc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1,0,0.19280893,16651 -36794,Cc1ccnc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c1,0,0.39091143,5738 -36795,Cc1c(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.1262099,21322 -36806,CCCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.20162006,15978 -36825,COc1ccc(NC(=S)NCCN2CCOCC2)c(OC)c1,0,0.16462603,18691 -36829,CC(C)C(=O)NC(=S)Nc1ccccc1F,0,0.27794394,10702 -36838,Cc1ccccc1NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,0,0.24180335,13127 -36840,CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.5001986,3074 -36841,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.47986576,3408 -36843,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1ccccc1,0,0.22930405,14004 -36854,O=S(=O)(/N=C(\Nc1ccc(F)cc1)C(F)(F)F)c1ccccc1,0,0.2075675,15558 -36869,Cc1cc([N+](=O)[O-])c(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.38498527,5943 -36895,CCOc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1,0,0.31626093,8663 -36896,CC(C)SCCCCOc1ccc2ccccc2c1,0,0.3604654,6783 -36927,CCCCNc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-],0,0.38421002,5959 -36935,CCOc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1,0,0.69342655,760 -36947,Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1,0,0.78711593,322 -36948,COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1,0,0.8856086,85 -36956,COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC,0,0.40780273,5216 -36960,Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.20902142,15456 -36964,O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1F,0,0.40525886,5292 -36978,Cc1cc(C)nc(SCC(=O)N/N=C\c2sccc2C)n1,0,0.5404383,2430 -36982,COc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1,0,0.13695109,20642 -36984,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,0,0.35089758,7130 -36997,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.16673997,18540 -37002,CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,0,0.4637954,3747 -37007,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccc(O)cc12,0,0.59642595,1670 -37012,CCCCOC1(c2ccccc2)OC(=O)c2ccccc21,0,0.39748245,5516 -37015,COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1,0,0.2689805,11268 -37022,Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2s1,0,0.6627943,1000 -37033,Cc1ccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)c(C)c1,0,0.5840365,1811 -37047,CCCc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1,0,0.5699929,1984 -37060,CCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1,0,0.46473244,3721 -37089,C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(Cl)c1,0,0.5786088,1883 -37115,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,0,0.420494,4858 -37116,CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.45318905,3995 -37126,COc1ccc2sc(N3C(=O)CC(Cc4cccc(C)c4)C3=O)nc2c1,0,0.19773898,16251 -37141,Cc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1,0,0.28562838,10242 -37168,Cc1cc(C(F)(F)F)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.4721692,3560 -37171,Cc1cc(Br)ccc1NC(=O)CCCOc1ccccc1,0,0.28215855,10460 -37182,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.24118502,13169 -37200,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=Nc1ccc(Cl)cc1,0,0.6364535,1230 -37210,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)Sc1ccc(C)cc1,0,0.27996457,10598 -37218,Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-],0,0.26601535,11455 -37224,COC(=O)c1ccc(C)c(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.2615397,11758 -37265,C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccncc1,0,0.31146178,8900 -37285,COC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12,0,0.24085069,13196 -37289,Cc1cccc(NC(=S)NNC(=O)c2ccco2)c1,0,0.23994078,13257 -37297,Cc1cccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)c1,0,0.37432066,6292 -37302,CCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1,0,0.27555978,10834 -37318,CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1,0,0.5858783,1785 -37348,S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.28251517,10432 -37360,COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O,0,0.69037366,780 -37369,CC(C)(C)c1sc(N)nc1-c1ccccc1,0,0.32645243,8196 -37373,CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)c1,0,0.27871436,10665 -37393,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-],0,0.21336502,15168 -37413,CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1F,0,0.5410575,2421 -37416,Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.7427798,503 -37424,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1,0,0.42126337,4832 -37438,Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C,0,0.2775849,10730 -37460,CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1,0,0.2583614,11971 -37467,CCN1CCN(C(=S)c2ccc(Br)cc2)CC1,0,0.21936347,14721 -37496,COc1cc(/C=N/NC(=O)C(=O)N2CCCC2)ccc1O,0,0.19497156,16469 -37519,Cc1ccc2c([N+](=O)[O-])c(C)ccc2n1,0,0.6017147,1591 -37535,Cc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1,0,0.33514613,7785 -37541,Cc1ccn2c(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])c(C)nc2c1,0,0.7235212,586 -37550,O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO,0,0.28569117,10237 -37555,CCOc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1,0,0.42155385,4827 -37566,Cc1ccc(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.17161414,18198 -37576,CC(/C=N\NC(=O)c1cccnc1)c1ccccc1,0,0.4565525,3921 -37582,COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1,0,0.6091114,1498 -37597,CCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1,0,0.41076183,5130 -37603,O=C(COc1ccccc1Cl)c1ccc2c(c1)CCCC2,0,0.3806424,6076 -37606,O=C(c1ccccc1)c1ccc2nc(-c3ccc(NC(=O)c4ccccc4F)cc3)[nH]c2c1,0,0.61185163,1463 -37627,CN(C(=O)c1ccccc1NC(=O)C(F)(F)F)c1ccccc1,0,0.21260276,15225 -37630,CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1cccs1,0,0.19037148,16832 -37645,Cc1ccc(C)c(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1,0,0.37673393,6193 -37647,Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1,1,0.68383104,828 -37648,Cc1c(C(=O)Nc2ccccc2-c2ccccc2)cccc1[N+](=O)[O-],0,0.638032,1217 -37665,Cc1ccc(C)c(NC(=S)N2CCCCCC2)c1,0,0.17798205,17749 -37670,Cc1nn(-c2ccccc2)c(C)c1/C=N\N1CCN(c2ccc(Cl)cc2)CC1,0,0.3633463,6682 -37675,O=[N+]([O-])c1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.2955081,9723 -37677,COc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O,0,0.4676308,3657 -37679,O=[N+]([O-])c1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1,0,0.32211328,8384 -37689,COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.53383476,2542 -37699,Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1,1,0.33342603,7870 -37711,CCOc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1,0,0.5477408,2300 -37718,O=C(OCc1ccc(F)cc1)c1ccc2c(c1)-c1ccccc1C2=O,0,0.69704664,742 -37728,Cc1ccc(C(=O)Nn2cnnc2)cc1[N+](=O)[O-],0,0.23723002,13415 -37736,Cc1cc(C)n(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)n1,0,0.34428075,7408 -37742,COc1ccc(C(=O)/C=C(\C)NCc2ccc3c(c2)OCO3)cc1,0,0.4270627,4695 -37745,CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1,0,0.19151916,16732 -37759,O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1,0,0.21060075,15357 -37771,CC(=O)N(C)c1ccc(NC(=S)Nc2ccccc2)cc1,0,0.3346557,7808 -37795,O=C(CSc1nc(-c2ccccc2)cs1)N1CCc2ccccc21,0,0.22860724,14055 -37802,Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1,0,0.20540562,15708 -37809,CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1[N+](=O)[O-],0,0.66148764,1017 -37816,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC,0,0.28201905,10468 -37817,COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1,0,0.283804,10371 -37823,CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1,0,0.20783916,15536 -37832,S=c1[nH]nc(-c2cccnc2)n1/N=C/c1cccs1,0,0.15805505,19178 -37857,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.18913579,16917 -37890,Cc1ccccc1CSCCNC(=O)CCSc1ccccc1,0,0.117851615,21800 -37914,O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccs1,0,0.4515556,4046 -37917,COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1,0,0.3081644,9055 -37918,CSc1ccccc1NC(=O)COc1ccccc1Cl,0,0.2636203,11630 -37921,COC(=O)c1c(NC(=O)C2CC(=O)NN2Cc2ccccc2)sc(C)c1C,0,0.21739264,14872 -37960,O=C(Cc1ccccc1)NCCc1cccc(Cl)c1,0,0.26994824,11211 -37990,O=C(NC(=S)NCc1ccccc1)c1ccccc1F,0,0.3207034,8453 -37996,Cc1ccsc1/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.26556945,11488 -38007,COc1cc(C=O)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.67708343,875 -38009,CC(C)(C)NC(=S)Nc1ccc(Br)cc1,0,0.305364,9205 -38028,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1,0,0.20899475,15458 -38037,O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1,0,0.2978231,9609 -38039,O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F,1,0.25125265,12462 -38054,O=[N+]([O-])c1ccc(N2CCCC2)cc1NCc1ccccc1,0,0.39461923,5625 -38057,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1,0,0.25192958,12412 -38064,CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1,0,0.20002624,16096 -38066,CCC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1,0,0.23411734,13656 -38069,COc1ccc(C(=O)C(OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1,0,0.35490113,6979 -38085,Cc1cccc(NC(=S)Nc2ccc(Br)cc2)c1,0,0.3528845,7055 -38090,COCCCNCCCOc1ccc(Cl)cc1Br,0,0.34248275,7473 -38110,COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1,0,0.6687786,940 -38123,CCNC(=S)Nc1cccc(Cl)c1C,0,0.2814207,10509 -38150,CCNC(=S)N1CC(C)OC(C)C1,0,0.22107035,14569 -38182,COc1ccc(Cc2nnc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1,0,0.4601912,3840 -38186,CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1,0,0.31995788,8497 -38200,COc1ccc(C)cc1NC(=O)C(=O)NCc1ccncc1,0,0.14960434,19820 -38227,COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O,1,0.53783715,2478 -38238,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(N(C)C)cc1,0,0.62444943,1339 -38239,CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Cl)cc1,0,0.39027876,5767 -38271,O=C(CN1C(=O)c2ccccc2C1=O)OC(C(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.12475512,21414 -38272,Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1,0,0.2602516,11838 -38276,CCc1c(C)sc(NC(=O)OC)c1C(N)=O,0,0.24978751,12582 -38280,COc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1,0,0.37275705,6354 -38300,COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12,0,0.6593717,1035 -38306,O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1,0,0.44458002,4216 -38326,O=C(Cc1ccccc1)N/N=C/c1cc(Br)c(Br)o1,0,0.5493188,2269 -38332,CCCN(C(=S)Nc1ccccc1)C1CCS(=O)(=O)C1,0,0.29817197,9591 -38405,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1,0,0.66234523,1007 -38406,Cc1c(N2C(=O)CS/C2=N\N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C,0,0.27952224,10622 -38411,COc1ccc(/C=C/C(=O)Nc2nc(C)cc(C)n2)cc1OC,0,0.6932464,762 -38416,COc1ccc(-c2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1,0,0.6376997,1222 -38424,c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,0,0.5645924,2051 -38443,S=C(NCc1ccccn1)Nc1cccc(Cl)c1,0,0.27809045,10696 -38460,CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-],0,0.5233516,2712 -38499,O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccccc1,0,0.37920427,6113 -38505,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1,0,0.36555174,6603 -38512,CC1(C)CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1,0,0.1736601,18071 -38514,Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1,1,0.8138334,234 -38522,COc1ccc(Cl)cc1NC(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.4712385,3576 -38527,COc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.26825252,11307 -38531,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,0,0.49790695,3111 -38556,CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1,0,0.18343098,17325 -38561,CCCCCCCC(=O)NNC(=O)Cc1ccccc1,0,0.2626262,11696 -38590,COc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC,0,0.32009202,8490 -38591,O=C(COc1ccccc1)NNc1c2ccccc2nc2ccccc12,0,0.6897457,784 -38593,COc1cc(NC(=S)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl,0,0.69487095,751 -38610,Cc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1,0,0.12605408,21331 -38613,O=S(=O)(c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1)N1CCOCC1,0,0.317941,8575 -38636,Cc1ccc(SCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,0,0.2791157,10635 -38641,Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.18221968,17420 -38653,CCC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1nnc(C)s1,0,0.3091432,9016 -38656,CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2,0,0.26700038,11386 -38659,O/N=C/c1cc(Br)ccc1OCc1cccc(F)c1,0,0.44750312,4140 -38672,CC(C)c1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1,0,0.39627674,5564 -38687,CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cccc([N+](=O)[O-])c1,0,0.29895726,9545 -38690,Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)n1-c1ccccc1,0,0.43913615,4366 -38699,O=C(Nc1ccc(Cl)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,0,0.34361607,7425 -38709,Cc1cccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)c1,0,0.3473191,7291 -38725,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1OC,0,0.3419128,7502 -38733,COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1,0,0.12742734,21254 -38755,CC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,0,0.3018623,9401 -38760,CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1,0,0.61037904,1482 -38783,COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1ccc(F)cc1,0,0.85558885,134 -38785,CCCCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1,0,0.23614648,13499 -38790,CCCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0,0.25942546,11902 -38811,COc1ccc(C(=O)NC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)cc1,0,0.24895954,12634 -38817,CCCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC)Cc1ccccc1,0,0.26166087,11754 -38828,O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1,0,0.75670016,444 -38846,Brc1ccc(OCCOCCOc2cccc3cccnc23)cc1,0,0.47108844,3579 -38887,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1,0,0.5742153,1932 -38889,NS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1,0,0.34322655,7439 -38892,CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1,0,0.6634553,991 -38902,C=CCc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1,0,0.3864299,5897 -38906,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1,0,0.47947803,3419 -38920,CCOc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl,0,0.5373734,2485 -38931,Cc1cccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)c1,0,0.555235,2179 -38933,COc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)O,0,0.3694277,6480 -38935,Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccccc1,0,0.50438476,3006 -38968,Cn1c(COc2nnc(-c3ccc(Cl)cc3)c3ccccc23)nc2ccccc21,0,0.4399913,4338 -38970,COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(C)cc1,0,0.3611625,6756 -38982,O=C1CC(c2cc(Br)ccc2F)c2cc3c(cc2N1)CCC3,1,0.4956639,3151 -38987,Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1,0,0.39409477,5645 -38997,CCCCNC(=S)Nc1ccccc1F,0,0.3109462,8921 -39011,O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.26784632,11332 -39014,COc1ccc(CNCCc2ccccc2)cc1OCC(N)=O,0,0.22242069,14475 -39019,CC1=C(C#N)C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N1,0,0.41868526,4902 -39030,O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1,0,0.31333816,8815 -39056,COc1ccc(C(=O)c2ccc(Br)cc2)c2ccccc12,0,0.6718995,913 -39065,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1OC,0,0.23372796,13681 -39081,S=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1,0,0.3507625,7133 -39084,CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)c1ccccc1-2,0,0.7204583,599 -39111,N/C(=N\OC(=O)CCc1ccccc1)c1ccc(Br)cc1,0,0.22041762,14627 -39119,O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Cl)cc1,0,0.7438556,495 -39121,S=C(NCCC1=CCCCC1)Nc1ccccc1,0,0.26523265,11518 -39126,CC(C)COP(=O)(OCC(C)C)C(O)c1ccccc1F,0,0.27980953,10604 -39136,COc1ccc(C(CC(=O)c2ccc(O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.28845704,10079 -39161,COc1cc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)ccc1O,0,0.4214522,4830 -39186,NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,0,0.24950328,12603 -39202,Cc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1,0,0.22041762,14628 -39212,CC(C)(C)CC(=O)NC(=S)NCCc1ccccc1,1,0.31450698,8754 -39217,Cc1ccccc1NC(=S)NC(=O)CCc1ccccc1,0,0.42212874,4817 -39221,CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2)cc1,0,0.245968,12844 -39252,COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1,0,0.39127874,5728 -39270,O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1Cl,0,0.65486467,1072 -39280,Cc1ccc(NC(=S)NCCN2CCOCC2)cc1C,0,0.2196315,14695 -39283,Cc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1,0,0.5981816,1650 -39290,CCCc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.2623756,11715 -39293,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CCCC2)cc1,0,0.35568565,6947 -39307,Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12,1,0.89642483,67 -39328,Cc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.15685534,19270 -39334,Brc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.69799274,735 -39355,C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1cnccn1,0,0.4166864,4959 -39381,Cc1cc(C)nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1,0,0.5152603,2840 -39386,Cn1nnnc1SCc1ccc([N+](=O)[O-])cc1,0,0.17099151,18229 -39389,CC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.31947765,8515 -39401,CC1=NN(C(=O)COc2ccccc2)C(O)(c2ccccc2)C1,0,0.43371013,4513 -39407,COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.6609358,1022 -39446,Cc1ccc(CC(=O)N/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1,0,0.5580965,2145 -39449,CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)sc2c1,0,0.4293851,4634 -39466,CCNC(=S)NCc1ccc2c(c1)OCO2,0,0.15652934,19303 -39484,Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C(C)C)c(C(N)=O)c1C,0,0.18195927,17441 -39490,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1C,0,0.44845363,4116 -39492,COc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C,0,0.6729105,902 -39537,Cc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1,0,0.4315727,4578 -39544,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.39287195,5682 -39547,COc1ccccc1CC(=O)Nc1cccc(C(=O)NN2C(=O)c3ccccc3C2=O)c1,0,0.28458685,10321 -39551,CCOC(=O)C(CCCCCOc1ccccc1[N+](=O)[O-])C(=O)OCC,0,0.27290794,10997 -39566,COC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Br)cc1,0,0.537777,2481 -39568,O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1,0,0.34536645,7362 -39608,Cc1ccc(C)c(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.20478232,15750 -39615,Cc1ccc(C(=O)O/N=C(\N)c2nonc2N)cc1,0,0.4125684,5084 -39641,CCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1OC,0,0.44043288,4324 -39644,Cc1nnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]c1=O,0,0.49098635,3241 -39670,Nc1cc(Cl)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.66634417,965 -39674,O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1,0,0.6178935,1407 -39718,Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CSc2ccccc2)cc1,0,0.4107287,5132 -39719,CCC(=O)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1,0,0.31897464,8536 -39725,CCN1CCN(C(=S)Nc2cccc([N+](=O)[O-])c2)CC1,0,0.24917412,12621 -39768,Cc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1,0,0.36480945,6630 -39774,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,0,0.13961315,20468 -39779,COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1,0,0.35495827,6977 -39780,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.25826663,11974 -39782,CCOC(=O)C1CCN(C(=S)Nc2cccc(C)c2C)CC1,0,0.08152855,23206 -39792,Cc1cc(C)c(C)c(Oc2ncnc(N)c2[N+](=O)[O-])c1,0,0.69139457,770 -39796,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCc1ccccc1,0,0.42268103,4806 -39800,Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccccc3F)ccc21,0,0.4557133,3936 -39827,Cc1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1C,0,0.37184465,6392 -39851,O=C(CSCc1ccccc1Br)N/N=C/c1ccc2c(c1)OCO2,0,0.42851177,4653 -39868,Cc1cc(SCC(=O)c2cccs2)nc2ccccc12,0,0.38840297,5820 -39869,COc1cccc(Nc2ccc(Nc3cccc(OC)c3)nn2)c1,0,0.43226352,4559 -39874,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCCC2)cc1,0,0.20072591,16047 -39876,COc1ccc(C2(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CCCC2)cc1OC,0,0.43156853,4579 -39882,Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.2736623,10950 -39894,CN(/N=C/c1ccc2c(c1)OCO2)c1ccccc1,0,0.5748083,1920 -39902,CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.39469227,5622 -39904,CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.21213163,15240 -39908,COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(Cl)cc2)c1,0,0.39987767,5445 -39910,Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(F)cc3)ccc21,0,0.4604613,3828 -39924,Cc1nc2ccccc2n1C(=O)c1ccccc1[N+](=O)[O-],0,0.46363238,3750 -39954,COc1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(OC)c1,0,0.37025532,6443 -39957,CC(=O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1,0,0.34083736,7551 -39960,COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)cc1OC,0,0.33846503,7641 -39964,S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl,0,0.5450003,2351 -39976,S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Br)cc1,0,0.64705294,1132 -40071,CC(C)OP(=O)(c1ccccc1)c1ccccc1,0,0.2775921,10728 -40086,O=P(Cc1ccccc1O)(c1ccccc1)c1ccccc1,0,0.41666058,4960 -40101,O=C(N/N=C/c1ccc[nH]1)c1ccccc1[N+](=O)[O-],0,0.5581201,2144 -40106,COc1cc(/C=C(\NC(C)=O)C(=O)NC(C)(C)C)ccc1OC(C)=O,0,0.11226399,22126 -40113,Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-],0,0.57523465,1912 -40126,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2C)CC1,0,0.106025845,22395 -40134,CN(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1,0,0.68588555,807 -40138,COC(=O)c1ccc(Cl)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.34549218,7353 -40164,Nc1ccc(Br)cc1C(=O)O,0,0.10014379,22633 -40175,Cc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl,0,0.7355782,548 -40188,CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1,0,0.60286087,1580 -40195,CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3C)ccc21,1,0.85971576,122 -40201,CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1,0,0.26292276,11673 -40205,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.122804224,21517 -40213,Cc1occc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.35005367,7157 -40219,O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccccc1F,0,0.21884114,14761 -40231,O=[N+]([O-])c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.19423275,16527 -40245,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1,0,0.39665818,5551 -40254,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1,0,0.14927956,19844 -40263,C/C(=N/NC(=O)C1COc2ccccc2O1)c1ccco1,0,0.1834857,17320 -40264,O=C(N/N=C/c1ccco1)C1COc2ccccc2O1,0,0.51077986,2910 -40266,CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0,0.35182735,7097 -40287,C/C(=N/OCO/N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1,0,0.41937956,4885 -40288,O=S(=O)(N/N=C\c1cccnc1)c1ccccc1,0,0.19709761,16308 -40291,O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccco1,0,0.32407185,8300 -40314,COc1ccc(OCCOc2ccccc2[N+](=O)[O-])cc1,0,0.39250803,5699 -40315,CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.30602852,9164 -40347,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1,0,0.31021214,8961 -40349,Cc1cc(NC(=O)CCSc2ccccc2)ccc1Br,0,0.2993602,9514 -40362,C=CCc1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1,0,0.49692577,3132 -40366,CCOc1ccc(OCCCCOc2ccccc2C(C)=O)cc1,0,0.3382202,7652 -40381,CN(C)c1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1,1,0.88930625,75 -40401,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1,0,0.3295843,8039 -40402,Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1,0,0.4390552,4370 -40428,COc1ccc2nc(SCc3ccccc3)nc(C)c2c1,0,0.5479532,2293 -40436,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)c1,0,0.32212117,8383 -40445,Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-],0,0.21255662,15228 -40448,CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.39714742,5528 -40454,COc1ccc(C(NC(=O)c2cccc(F)c2)c2ccccc2)cc1,0,0.44019178,4329 -40489,Cc1ccc(NC(=O)C2CCCO2)cc1[N+](=O)[O-],0,0.2159918,14988 -40508,CC(C)(C)CC(=O)O/N=C(\N)c1ccccn1,0,0.30367756,9290 -40510,O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1,0,0.23599464,13513 -40519,O=C(CSCc1ccc(F)cc1)Nc1ccc(F)cc1,0,0.13431175,20834 -40546,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1/C=C/c1ccccc1OC,1,0.62546134,1329 -40554,O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1,0,0.23695423,13434 -40558,CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1,0,0.4431486,4242 -40568,COc1cc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc(OC)c1OC,0,0.6785983,866 -40575,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Oc2ccccc2)c1,0,0.2491412,12623 -40576,O=C(CNC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1,0,0.13006032,21102 -40581,COCCSc1ccccc1C(=O)Nc1ccc(Cl)cn1,0,0.23078468,13895 -40601,Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Br)cc1,0,0.42344022,4781 -40611,Cc1cc(C)c2nc3nc(C)cc(C)c3c(N)c2c1,0,0.84577423,159 -40620,CCCCSc1nnc(-c2ccccc2)c2ccccc12,0,0.29383266,9806 -40625,O=c1[nH]c2ccc(N/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3)cc2[nH]1,0,0.28970224,10010 -40658,COC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C,0,0.23798706,13365 -40663,Cc1ccc(C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1,0,0.1489962,19860 -40722,COc1cccc(CNC(=S)NC2CCCC2)c1,0,0.2143337,15105 -40739,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,0,0.3689651,6499 -40771,O=C(OCc1c(Cl)cccc1Cl)c1ccncc1,0,0.2499674,12571 -40796,COc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1,0,0.59826756,1649 -40842,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl,0,0.2653157,11506 -40844,CCOC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccncc3)o2)cc1,0,0.16258825,18841 -40848,Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.5506408,2250 -40911,CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1,0,0.21020451,15388 -40912,CCCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1,0,0.39352852,5659 -40940,COc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,0,0.28150454,10503 -40956,CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)ccc(O)c2n1,0,0.86263376,118 -40962,O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1,0,0.38606855,5913 -40994,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-],0,0.52807444,2636 -40996,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-],0,0.43680593,4426 -40998,CC1=NN(C(=O)COc2ccccc2C)C(O)(c2ccc(Cl)cc2)C1,0,0.51136845,2903 -41013,O=C(Nc1cccc(Cl)c1)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.38995248,5780 -41015,COc1ccc(-c2cccc(C(=O)Nc3ccccc3C)c2)cc1,0,0.5486248,2279 -41029,Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3C#N)sc2Cl)cc1,0,0.60795194,1516 -41038,CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-],0,0.37190416,6387 -41049,CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1,0,0.28814983,10102 -41050,COCCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.6720817,911 -41066,COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1,0,0.35679117,6912 -41069,O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1,0,0.35866576,6841 -41100,CC(C)NC(=S)NCc1cccnc1,0,0.34319872,7440 -41117,Cc1ccc(NC2OC(CO)C(O)C2O)cc1[N+](=O)[O-],0,0.39808953,5499 -41121,CC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1,0,0.35942852,6821 -41123,CCNC(=S)NS(=O)(=O)c1ccc(C)cc1,0,0.2273165,14163 -41132,COc1ccc(N(C)C(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1,0,0.6843311,825 -41134,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1,0,0.43667847,4435 -41140,COc1ccc(OC2C(=O)N(Cc3ccc(F)cc3)C2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.6336423,1260 -41147,COc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC,0,0.590037,1745 -41183,CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc21,0,0.840465,172 -41187,CCOC(=O)COc1c(Cl)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC,0,0.3455046,7352 -41195,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1cccs1,0,0.64877397,1122 -41200,Cc1ccccc1NC(=S)Nc1ccc(Br)cc1,0,0.39657214,5554 -41206,CC(C)CNC(=O)/C=C/c1cccs1,0,0.21670729,14920 -41230,COc1ccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)cc1,0,0.13737054,20615 -41236,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCCC1,0,0.19513282,16453 -41253,O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.11895017,21733 -41261,Cc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)o1,0,0.6125457,1454 -41269,CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1,0,0.41524744,5014 -41305,CCOc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1,0,0.18238185,17406 -41317,COc1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.09902107,22678 -41318,O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1cccc(Cl)c1,0,0.46819392,3644 -41322,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1,0,0.15074416,19738 -41325,O=C(NNC(=O)c1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,0.18555428,17185 -41329,O=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1,0,0.14741665,19973 -41332,Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.30336305,9311 -41336,S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.5156528,2829 -41339,COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc([N+](=O)[O-])c1,0,0.45090503,4063 -41343,CCc1cccc(CC)c1NC(=O)c1ccccc1CCc1ccccc1,0,0.43629166,4448 -41347,Cn1c(NC(=O)/C=C/c2ccccc2)cc(=O)n(C)c1=O,0,0.29958978,9497 -41350,Cc1cc(C)n(C(=O)c2ccc(C)c(F)c2F)n1,0,0.28027597,10579 -41364,O=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1,0,0.24604884,12840 -41368,COc1ccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)cc1OC,0,0.48422676,3341 -41391,Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccccc2)cc1,0,0.29711336,9646 -41396,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1[N+](=O)[O-],0,0.63382673,1257 -41412,O=C1N=c2ccccc2=C1c1[nH]c(=S)[nH]c1O,0,0.57511175,1915 -41414,N/C(=N\OC(=O)COc1ccccc1)c1ccc(Cl)cc1,0,0.34471744,7392 -41420,CC(C)N(C(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21)c1ccccc1,0,0.5841727,1808 -41451,COc1ccc(C(NC(=O)C2CCCCC2)c2c(O)ccc3ccccc23)cc1,0,0.6791481,860 -41453,CCn1c2ccccc2c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21,0,0.77560025,369 -41468,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(OCC)cc3)CCCC2=O)cc1,0,0.23367201,13685 -41475,O=C(Nc1nnc(-c2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2748063,10881 -41482,COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1,0,0.53072363,2590 -41488,Cc1nonc1C(=O)N/N=C/c1cccc(O)c1,0,0.6070341,1529 -41498,COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1,0,0.5941821,1690 -41517,Cc1ccccc1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O,0,0.46351,3753 -41537,Cn1c(SCC(=O)N/N=C/C=C/c2ccco2)nc2ccccc21,0,0.5994545,1625 -41546,C=CCN1C(=O)C(Cc2ccc(OC)cc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.24469136,12931 -41547,O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.64215475,1171 -41558,C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(O)cc1,0,0.5883997,1758 -41559,COc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O,0,0.32245874,8369 -41565,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1,0,0.08023468,23233 -41575,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C2(NC(=O)c1ccccc1F)C(F)(F)F,0,0.27668032,10774 -41601,Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1C,0,0.47831935,3447 -41605,O=C(CN1CC(c2ccccc2)CC1=O)N/N=C/c1cc(Br)ccc1O,0,0.8239794,210 -41657,CCN(CC)C(=S)SCC(=O)Nc1nc(=O)c2ccccc2s1,0,0.24071822,13207 -41660,COc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc1OC,0,0.79463196,289 -41668,CCCC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,0,0.1951149,16454 -41699,COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1,0,0.29647595,9679 -41711,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1,0,0.23640688,13477 -41715,N#C/C(=C/c1ccco1)c1nc2ccccc2s1,0,0.6498745,1111 -41716,COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cccs3)CC2)cc1,0,0.14603133,20059 -41720,O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1,0,0.123755835,21467 -41721,COc1cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(OC)c1,0,0.2143281,15106 -41725,COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC,0,0.19055615,16813 -41742,O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1,0,0.30880857,9032 -41748,O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1cccc(Br)c1,0,0.39625674,5565 -41781,CCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,0,0.6070155,1530 -41783,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1,0,0.2138622,15132 -41790,COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1,0,0.798241,279 -41809,COc1ccc(S(=O)(=O)NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1,0,0.46960014,3614 -41812,CCOc1ccc(C(CC(=O)O)NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.22716443,14172 -41823,Cc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1,0,0.45596123,3930 -41858,CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2,0,0.64144975,1178 -41874,CC(C)c1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.46642792,3688 -41893,C(=N/n1c2ccccc2c2ccccc21)\c1ccccc1,0,0.6660393,966 -41932,COc1ccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)cc1,0,0.36431006,6647 -41949,COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1,0,0.38099244,6059 -41952,Cc1ccc(-n2c(SCC(=O)N/N=C/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1,0,0.5716177,1960 -41953,CSc1nc(C)cc(SCC(=O)N/N=C/c2ccccc2)n1,0,0.49767867,3119 -41966,O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1,0,0.3109571,8920 -41977,Cc1ccc2[nH]c3c(=S)nc[nH]c3c2c1,0,0.54992217,2264 -41987,COc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c([N+](=O)[O-])c1,0,0.7672886,401 -42001,Cc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C,0,0.18440305,17269 -42031,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.39738962,5519 -42044,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1,0,0.5537372,2202 -42069,N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccnc2)nc1N,0,0.7875697,319 -42109,COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.72203887,592 -42125,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1,0,0.5699458,1985 -42185,CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1,0,0.5306544,2592 -42192,Cc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1,0,0.29153633,9918 -42201,COc1ccc(/C=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC,0,0.7646656,410 -42205,COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,0,0.25553745,12155 -42219,Cc1cc(C)cc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1,0,0.3330842,7886 -42226,CCC(=O)Nc1ccc(NC(=S)Nc2ccccc2)cc1,0,0.2896391,10015 -42229,COc1ccc2nc(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)[nH]c2c1,0,0.8297497,193 -42268,CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(F)c2)cc1,0,0.33635852,7731 -42282,Nc1ncnc(Nc2ccc(F)cc2)n1,0,0.3251586,8254 -42288,Cc1cc(Cl)ccc1NC(=S)Nc1ccccn1,0,0.34069002,7556 -42295,N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)[nH]c1=O,0,0.35286236,7059 -42302,CCC(C)c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1431472,20235 -42312,Cc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1,0,0.5027733,3028 -42323,Cc1ccccc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C,0,0.24362299,13012 -42346,O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1,0,0.5736332,1940 -42353,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.17082612,18245 -42367,Oc1ccc(Br)cc1C=Nc1ccc2[nH]ncc2c1,0,0.59455967,1686 -42378,COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1,0,0.51912445,2773 -42380,Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1,0,0.51269925,2883 -42393,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2F)cs1,0,0.5583953,2141 -42416,COc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1,0,0.3903647,5762 -42426,O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1,0,0.4398112,4339 -42434,Cc1cccc2c1N(CCOc1ccccc1Cl)C(=O)C2=O,0,0.6041267,1566 -42446,CC(=O)NC1C(Oc2ccccc2C)OC2COC(c3ccco3)OC2C1O,0,0.2716886,11081 -42470,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)s1,0,0.4177849,4925 -42513,Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccco2)cc1,0,0.33456513,7814 -42531,Cc1ccc(S(=O)(=O)NNC(=O)C(O)(c2ccccc2C)c2ccccc2C)cc1,0,0.5493205,2268 -42533,Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1,0,0.32766896,8128 -42539,Cc1ccc2nsnc2c1NC(=O)c1cccnc1Cl,0,0.5175322,2804 -42551,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(F)c1,0,0.41129312,5117 -42561,O=C(Nc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.19716267,16304 -42594,C=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21,0,0.3569774,6902 -42600,NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1,0,0.35123459,7120 -42602,CCOc1ccc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0,0.5361953,2504 -42609,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12,0,0.09887678,22684 -42612,CCOC(=O)C(NC(=O)NCc1cccc(C(F)(F)F)c1)(OCC)C(F)(F)F,0,0.19163571,16723 -42617,Cc1nc2c3ccccc3n(Cc3ccccc3F)c2s1,0,0.6202069,1381 -42634,Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1[N+](=O)[O-],0,0.29250106,9863 -42694,Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,1,0.67059577,921 -42697,CC(C)C(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O,0,0.087013304,23058 -42699,COc1ccc(/C=C2\SC(=NCc3ccccc3)NC2=O)cc1,0,0.7327295,556 -42716,COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1,0,0.7690337,396 -42733,CC1(C)Cc2c(sc3nnn(Cc4ccc(Cl)cc4)c(=O)c23)CO1,0,0.43889073,4373 -42747,COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC,0,0.61346644,1446 -42781,NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.37970448,6096 -42792,Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1,0,0.39594492,5580 -42794,CCOc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1,0,0.75799024,437 -42820,COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cc(C)ccc2C)cc1,0,0.6592573,1036 -42827,CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1,0,0.72066873,598 -42829,COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1OC,0,0.6245565,1338 -42837,CN(C)CCCn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3,0,0.31811193,8566 -42853,CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C,0,0.3141892,8774 -42864,CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3)C(=N)N2O1,0,0.53183675,2567 -42865,O=C(N/N=C/c1cc2ccccc2nc1Cl)[C@H]1C[C@@H]1c1ccccc1,0,0.636865,1228 -42869,O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@@H]1c1ccccc1,0,0.6992231,727 -42874,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cccs2)n[nH]1,0,0.2215599,14529 -42879,Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccccc2)n[nH]1,0,0.26330683,11648 -42888,COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC,0,0.69871235,731 -42896,COc1ccc(OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1,0,0.35759202,6884 -42900,C/C(=N\Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.2744165,10904 -42917,CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1,0,0.13160017,21022 -42929,CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccccc1,0,0.5565642,2166 -42943,O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1,0,0.53806067,2469 -42949,O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,0,0.2559443,12130 -42967,COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCCCC2C)n1,0,0.28899416,10053 -42972,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1Cl,0,0.30422494,9267 -42974,O=C(NC(=S)NNC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,0,0.32444704,8279 -42985,O=c1[nH]c2ccccc2nc1/C=C(\O)C(F)F,0,0.43428135,4498 -42992,COc1cccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)c1O,0,0.38457516,5951 -42997,CC(C)(C)N=C1C([N+](=O)[O-])=CC=C2C1=NC1(CCCCC1)N2O,0,0.43497872,4478 -43051,CCNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O,0,0.5927704,1705 -43078,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)c(C)c1,0,0.31497404,8726 -43099,CC(C)CN=Cc1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3,0,0.53979063,2444 -43101,COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O,1,0.8255856,205 -43116,Cc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.37495148,6269 -43128,O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.4368295,4425 -43144,Cc1ccc(C(=O)NNC(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.18938144,16901 -43162,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.3996577,5450 -43169,CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.119816236,21679 -43173,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.4528769,4007 -43177,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,0,0.3837906,5973 -43179,Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1,0,0.37477714,6277 -43181,CC(C)COC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12,0,0.6724513,905 -43189,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nccs1,0,0.19511038,16455 -43193,Cc1ccc(C)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1,0,0.1983253,16219 -43205,COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1,0,0.8399329,175 -43253,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1c[nH]c2ccccc12,0,0.4397779,4341 -43254,O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.51792586,2798 -43315,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O,0,0.36918637,6492 -43325,Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O,0,0.1564714,19308 -43336,CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1,0,0.34772575,7276 -43352,O=C(CSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2,0,0.23782869,13373 -43369,COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1,0,0.74500346,491 -43388,Cc1cccc(CSCCNC(=O)COc2ccc(Cl)cc2)c1,0,0.19388486,16555 -43392,CCN(Cc1ccncc1)C(=S)Nc1c(C)cccc1C,0,0.23860572,13327 -43397,CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1,0,0.21253365,15229 -43409,Cc1cc(Br)ccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1,0,0.3190467,8535 -43437,CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc21,0,0.80635786,257 -43440,COC(=O)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl,0,0.49725834,3126 -43457,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.37537184,6249 -43471,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)cccc1[N+](=O)[O-],0,0.51930255,2769 -43489,CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1,0,0.4066797,5244 -43523,CC(C)OCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1,0,0.16419455,18725 -43536,O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1,0,0.37003228,6451 -43541,O=C(CCC(=O)c1ccc(F)cc1)Nc1ccccc1Cl,0,0.21227343,15233 -43568,Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C,0,0.75522715,448 -43570,CC(C)c1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)cc1,0,0.235466,13566 -43572,O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.15237062,19614 -43589,CCCC(C)NC(=O)Cc1ccccc1[N+](=O)[O-],0,0.2719417,11066 -43634,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccc(Cl)cc1,0,0.08860985,23012 -43647,Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-],0,0.396789,5548 -43648,CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(C)cc1,0,0.11996193,21673 -43667,O=C(CN1CCCCCC1)N/N=C/c1ccc(Cl)c(Cl)c1,0,0.37249705,6362 -43674,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)c1,0,0.25487182,12187 -43686,COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)c1,0,0.35572356,6945 -43697,COC(=O)c1sc(S(=O)(=O)Nc2ccc(Br)cc2)c(C(=O)OC)c1C,0,0.39647675,5558 -43712,COc1ccc(CCC(C)Nc2ccccc2F)cc1,0,0.29901162,9543 -43724,COc1cc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC,0,0.42319304,4788 -43728,Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12,0,0.54113746,2419 -43732,O=C(Cc1ccc(F)cc1)Nc1ccccc1Sc1ccccc1,0,0.30080903,9444 -43744,O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.39371994,5654 -43745,CC(/C=C/c1ccccc1)=N/NC(=O)CCC(=O)Nc1ccccc1C,0,0.38694483,5872 -43765,COc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1,0,0.7659977,403 -43774,Cc1ccc(CC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.27738345,10743 -43777,CCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl,0,0.5037407,3016 -43779,CC1(C)Cc2ccccc2-c2nnc(C(F)(F)F)n21,0,0.22256471,14465 -43780,COc1cc(C=O)ccc1OCc1cccc(Br)c1,0,0.45151788,4048 -43781,CC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.4112499,5118 -43788,CC(=O)c1ccc(NC(=S)N(C)C2CCN(C)CC2)cc1,0,0.31096387,8918 -43790,CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,0,0.40161866,5393 -43796,COc1ccc(OCCNC2CCCC2)cc1,0,0.2997512,9492 -43798,CC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1,0,0.3699045,6456 -43809,CCOc1ccc(NC(=S)NCCCn2ccnc2)cc1,0,0.3646092,6635 -43820,Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1,0,0.45774493,3888 -43842,COc1cc2c(cc1NC(=O)CSc1ccccc1)oc1ccccc12,0,0.41516125,5016 -43857,O=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl,0,0.28425702,10340 -43867,Cc1ccccc1OCC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0,0.2688444,11275 -43887,Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1,0,0.50264513,3033 -43894,CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.20035028,16077 -43899,COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2cccs2)c2ccccc21,0,0.82136434,216 -43912,COc1ccc(N(CC(O)Cn2cnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.57185346,1954 -43918,COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,1,0.5709973,1969 -43925,CC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1,0,0.47651732,3483 -43943,COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC,0,0.56681186,2024 -43965,COc1ccc2c(c1)-c1c(sn(-c3ccccc3)c1=S)C(C)(C)N2,0,0.7238987,584 -43966,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1OC,0,0.4165997,4962 -43967,O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1,0,0.4770777,3467 -43972,CCc1cccc(C)c1NC(=S)NCc1ccccc1,0,0.41826636,4912 -43989,COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-],0,0.5854888,1790 -44005,CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br,0,0.4976597,3120 -44011,O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccc(Cl)cc1,0,0.85132444,145 -44024,Cc1ccc(C(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccco2)cc1,0,0.33411667,7833 -44034,CCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1,0,0.42999777,4621 -44040,CC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O,0,0.12371025,21470 -44047,NNC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12,0,0.30051807,9457 -44060,COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(C)cc2)c1OC,0,0.5394118,2450 -44062,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1,0,0.20461401,15765 -44088,CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1cccc([N+](=O)[O-])c1,0,0.5369578,2492 -44095,O=c1cc(-c2ccccc2)nc(SCc2ccc(F)cc2)[nH]1,0,0.25397173,12266 -44097,Cc1ccc(N=Nc2[nH]c3ccccc3c2O)cc1,0,0.6906562,777 -44114,CCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.24072103,13205 -44118,CC(NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.25734833,12033 -44128,CSc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1,0,0.7457295,489 -44130,Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-],0,0.2068298,15610 -44170,COc1ccc(CN2C(=S)NC(C)(C)CC2(C)O)cc1,0,0.3350437,7789 -44194,O=C1C2CCCCC2C(=O)N1c1cccc(OS(=O)(=O)c2ccccc2)c1,0,0.15816237,19167 -44202,O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(Cl)cc1,0,0.4145597,5028 -44205,CC1(C)Cc2ccccc2C(=C(C#N)C#N)N1,0,0.37265572,6355 -44212,CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1,0,0.3903118,5765 -44224,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccco1,0,0.1999772,16098 -44245,COc1ccc(N(C(=O)CSc2nnc(-c3ccccc3)n2C)C(C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1,0,0.1723721,18152 -44248,CCCCOc1ccc(Cc2c(Cl)nc(SC)nc2N2CCOCC2)cc1,0,0.4977157,3117 -44271,Cc1ccc(Cn2c([N+](=O)[O-])cnc2C)cc1,0,0.34273475,7459 -44272,N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1,0,0.5987778,1636 -44278,C/C(=N\NC(=O)Cn1c(C)nc2ccccc21)c1cccs1,0,0.44456053,4218 -44279,COCCCNC(=S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1,0,0.1636936,18755 -44293,Cc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.16606638,18583 -44296,CCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1,0,0.2168817,14906 -44297,Cc1ccc(C)c(Nc2ncccc2C(=O)NCc2cccs2)c1,0,0.35155725,7106 -44300,Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C,0,0.6084283,1510 -44306,Cc1ccc(C#N)c(SCc2ccccc2[N+](=O)[O-])n1,0,0.48360655,3347 -44308,O=C1NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,0,0.31591243,8681 -44311,Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1,0,0.4240203,4768 -44322,O=C(Nc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.20419328,15799 -44324,CC(Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1,0,0.26673505,11400 -44330,COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCC(=O)O,0,0.18164998,17456 -44331,Cn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21,0,0.39413068,5643 -44332,Cc1ccsc1/C=N/NC(=O)Cn1cnc2ccccc21,0,0.56276447,2079 -44338,COc1ccc(CSc2nncn2N)cc1[N+](=O)[O-],0,0.15842621,19146 -44339,O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1,0,0.35388744,7021 -44347,Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.68440753,824 -44369,C=CCN1C(=O)C(Cc2ccccc2)SC1=Nc1ccc(C(=O)O)cc1,0,0.2055516,15700 -44381,CCc1nc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12,0,0.6846751,820 -44408,C=CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.641505,1177 -44415,COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1O,0,0.6934321,759 -44425,COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC,0,0.41258422,5083 -44449,COc1ccc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc1,0,0.257824,11998 -44452,CCCCC(=O)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.3069458,9116 -44454,CCOc1cc(Br)c(Br)c(C=Nc2ccc(NC(C)=O)cc2)c1O,0,0.61504745,1436 -44457,CCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12,0,0.77861774,349 -44466,COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,0,0.7390147,526 -44480,COc1ccc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC,0,0.31512034,8720 -44481,Clc1ccc(-c2ccc(C=Nc3ccc(N4CCOCC4)cc3)o2)cc1,0,0.7648936,408 -44483,O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1,0,0.76904345,395 -44493,CCCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.45423684,3970 -44494,COc1ccc(CCN2C(=O)CS/C2=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC,0,0.3500882,7155 -44548,COC1=NS(=O)(=O)c2ccccc21,0,0.30163756,9410 -44559,Cc1ccc(C)c(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)c1,1,0.73967993,523 -44571,O=C1c2ccccc2NC(c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1,0,0.5153722,2839 -44574,COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC(=O)c1ccncc1,0,0.32009938,8489 -44596,Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1,0,0.16154352,18926 -44600,Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21,0,0.19397198,16549 -44604,CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccc(C)cc4C)C(=O)C3C1(C)C1C(=O)N(c3ccc(C)cc3C)C(=O)C21,0,0.5776698,1892 -44613,CCOc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1,0,0.51981837,2762 -44628,CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1,0,0.4644162,3728 -44648,CCC1=NN(C(=O)CCc2ccccc2O)C(O)(C(F)(F)F)C1,0,0.40381256,5331 -44669,COc1ccc(OC)c(/C=N\NC(=O)c2ccc(=O)n(C)c2)c1,0,0.5058901,2983 -44697,Cc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1,0,0.2251638,14299 -44711,COc1ccc(C(=O)N/N=C(\C)CC(=O)N2CCN(C=O)CC2)cc1,0,0.15560327,19377 -44731,Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1,0,0.71977764,606 -44733,Cc1ccccc1OCC(=O)N1N=C(c2cccnc2)CC1(O)C(F)(F)F,0,0.23200236,13800 -44734,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccccc1,0,0.56838477,2007 -44748,O=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2c(Cl)cccc2Cl)[nH]1,0,0.23210713,13795 -44767,CN(C)c1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1,0,0.5715853,1962 -44769,Cc1cc(C)nc(SC(C(=O)O)c2ccccc2)n1,0,0.26484364,11537 -44804,O=C(NNC(=O)c1ccc(F)cc1)C(=O)N1CCCCC1,0,0.15505804,19417 -44806,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1,0,0.37157622,6401 -44807,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cccnc1,0,0.45695072,3909 -44816,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl,1,0.36996406,6454 -44822,COc1ccc(C(=O)O/N=C(\N)c2ccncc2)cc1OC,0,0.38673097,5885 -44832,O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccccc1,0,0.19819191,16226 -44846,O=[N+]([O-])c1ccc(CN2CCOCCOCCOCC2)cc1,0,0.28150502,10502 -44848,N#C/C(=C\c1ccco1)C(=O)NCC1CCCO1,0,0.25113845,12470 -44854,CC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.76825345,399 -44882,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl,0,0.3815314,6040 -44897,CCOC(=O)C1C(c2ccc(O)c(O)c2)NC(=S)NC1(O)C(F)(F)F,0,0.3488263,7223 -44929,CCOC(=O)CCC(NC(=O)CCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.25015953,12549 -44930,O=[N+]([O-])c1ccc(NCCO)c2ncccc12,0,0.5307858,2589 -44934,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.43391418,4508 -44935,O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.38761288,5851 -44954,O=C1/C(=C\c2cc3c(cc2Cl)OCO3)N2CCC1CC2,0,0.44051322,4323 -44959,COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,0,0.3494591,7195 -44964,Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1,0,0.35784692,6872 -44965,O=C(NCCCO)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl,0,0.2697537,11225 -44968,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl,0,0.44197106,4285 -44973,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2)s1,0,0.4868753,3309 -44984,CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O,0,0.0913034,22936 -44985,O=S(=O)(/N=C(/c1ccccc1)N1CCCCC1)c1ccccc1,0,0.18423018,17278 -44999,CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C,0,0.28724056,10152 -45018,Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1,0,0.65232223,1089 -45020,COc1ccc2c(C=O)c[nH]c2c1,0,0.5473781,2306 -45036,Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,0,0.4891555,3281 -45044,COCCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1,0,0.17030057,18296 -45048,Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1,0,0.14193383,20313 -45059,CC(=O)Nc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.23417737,13651 -45062,O=C(O)c1cccc(Oc2ccccc2[N+](=O)[O-])c1,0,0.21132903,15300 -45065,COc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1,0,0.3904749,5757 -45067,CCN(CC)CCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1,0,0.16494915,18661 -45074,O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21,0,0.15443087,19467 -45137,CCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.20769013,15550 -45173,O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.13905455,20512 -45177,COc1ccc(C(=O)NC(=S)Nc2cc(C)ccn2)cc1[N+](=O)[O-],0,0.41686612,4950 -45192,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C)cc2)cc(OC)c1OC,0,0.56200236,2085 -45207,Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)c3cccs3)n12,0,0.43420205,4501 -45213,O=C(/C=C/c1ccccc1)NCCC1=CCCCC1,0,0.24391265,12993 -45224,O=C(Nc1ccc(Cl)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.43037003,4606 -45248,CCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O,0,0.24072103,13206 -45272,CCCCC1CCC(c2ccc(C(N)=O)cc2)CC1,0,0.24829812,12685 -45287,O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1,0,0.7012145,708 -45354,CCNc1nc(ON=C(C)C)nc(N(C)C)n1,0,0.27503237,10863 -45359,Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N,0,0.77291894,382 -45375,CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)cc2)s1,0,0.41975227,4877 -45380,CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C,0,0.363136,6688 -45394,O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2Sc2ccccc21,0,0.35746333,6888 -45403,CCCn1nnc2c(=O)oc3ccccc3c21,0,0.20656158,15636 -45408,COc1ccccc1-c1nnn(C/C(N)=N/O)n1,0,0.20363921,15834 -45413,C=CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C,0,0.3030793,9324 -45418,O=C(Nc1cccc2nsnc12)c1cccnc1,0,0.23967019,13275 -45421,CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.5357949,2511 -45472,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3ccc(C)cc3)CC2)cc1,0,0.2774161,10739 -45492,Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)NCC3CCCO3)c3ccccc32)c1,0,0.7177339,618 -45506,c1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1,0,0.65613157,1065 -45531,CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1,0,0.37697297,6186 -45553,O=[N+]([O-])c1cnc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.35503998,6972 -45579,COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c(C)c(C)sc32)cc(OC)c1,0,0.26538604,11503 -45588,COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3cccc(C)c3)c2=O)cc1,0,0.20748837,15566 -45594,O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1,0,0.3268396,8169 -45598,COc1ccc(/C=N/NC(=O)C2c3ccccc3-c3ccccc32)cc1,0,0.78030884,343 -45617,Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1Cl,0,0.25754753,12020 -45618,Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1C,0,0.354317,7003 -45629,Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccccc1,0,0.2023865,15922 -45645,CCCCCCC(=O)N/N=C(\C)Cc1ccccc1,0,0.3793168,6107 -45664,O=C(/C=C/c1ccccc1Cl)Nn1cnc2ccccc2c1=O,0,0.5882216,1762 -45665,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.5110924,2907 -45668,O=C(/C=C/c1ccccc1)Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.57930493,1874 -45675,COc1ccccc1/C=C(\NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.3229206,8352 -45678,COc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1Cn1nc(C)cc1C,0,0.52927065,2615 -45680,CCOc1ccc(CC(=NCCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.27588835,10820 -45705,CCOC(Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O)OCC,0,0.18883039,16935 -45707,CCOC(=O)CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1Cl,0,0.1883043,16976 -45721,Cc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1,0,0.3295886,8038 -45722,Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-],0,0.316013,8674 -45758,CC1CC(C)CN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1,0,0.27911308,10637 -45774,COC(=O)c1sccc1NC(=S)Nc1cc(C)cc(C)c1,0,0.42531198,4737 -45781,CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1,0,0.40409866,5324 -45818,CC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1,0,0.61184275,1464 -45819,CCC(C)NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.09927793,22666 -45822,COCCN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C,1,0.7723257,384 -45823,CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1,0,0.49481404,3164 -45836,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccccc1[N+](=O)[O-],0,0.51600665,2825 -45854,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cccs1,0,0.5699458,1986 -45864,BrC(=C\c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.5890498,1754 -45873,CCOC(CNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1)OCC,0,0.35116413,7122 -45883,C/C(=N\Nc1ccc(F)cc1)c1ccncc1,0,0.38982603,5784 -45891,COC(=O)c1ccc(NC(CC(C)C)C(=O)OC)c([N+](=O)[O-])c1,0,0.16738117,18497 -45904,COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=O)cc1,0,0.19091423,16781 -45913,CCN(CC)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,0,0.20430057,15789 -45917,Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c(C)c1,0,0.2071551,15586 -45922,CCCCC(=O)/C=C/n1c(=S)oc2ccccc21,1,0.55111784,2240 -45925,Fc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1,0,0.48385313,3346 -45944,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.5248326,2685 -45947,Cc1cc2[nH]c(=S)[nH]c2cc1C,0,0.50849104,2948 -45950,CNC(=O)/C(C#N)=C/c1c(F)cccc1Cl,0,0.30274788,9343 -45971,CC(C)c1onc(C(=O)N2CCCCC2C)c1[N+](=O)[O-],0,0.23990224,13261 -45974,COc1ccc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)c(OC)c1,0,0.7611231,425 -45996,CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.17593947,17913 -46017,CC(C)(C)c1nc2c(Br)cc(Br)cc2c(=O)o1,0,0.64010364,1194 -46020,OCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1,0,0.7227059,589 -46040,CC1CCCCN1C(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1,0,0.29346317,9821 -46046,Cc1cccnc1NC(=O)c1cc2c(=O)oc3ccccc3c2s1,0,0.5076035,2960 -46052,COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21,0,0.34820253,7255 -46062,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C,0,0.30209848,9392 -46066,COC(CNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)OC,0,0.18300249,17352 -46099,Cc1[nH]nc(SCC(=O)NCc2ccc(Cl)cc2)c1[N+](=O)[O-],0,0.24385625,12998 -46118,C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC,0,0.34717178,7297 -46123,O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.111951485,22143 -46128,Cc1ccc(/C=N/NC(=O)c2cccs2)s1,0,0.6339307,1256 -46138,O=C(Nc1cccs1)Nc1ccc(Br)cc1F,0,0.2982318,9587 -46139,CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.27206513,11059 -46142,O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.4000986,5441 -46194,O=C1/C(=C/c2ccccc2)CCC1C1CCCC1,0,0.32954413,8040 -46195,COc1cccc(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c1,0,0.46989053,3607 -46210,COC(=O)NNC(=O)C1CCC(C)CC1,0,0.14293659,20249 -46227,O=C1/C(=C\c2ccc(Br)o2)Cc2ccccc21,0,0.63731617,1225 -46229,CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-],1,0.6514789,1095 -46266,C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(=O)Cc1ccccc1,0,0.21601686,14987 -46287,COc1ccccc1-c1cc(C(F)(F)F)nc(NCc2cccs2)n1,0,0.5955228,1677 -46315,O=C(Oc1cccnc1)c1ccc([N+](=O)[O-])cc1,0,0.22408792,14373 -46320,CCOC(=O)NC(NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl,0,0.2364584,13473 -46321,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1,0,0.6511922,1097 -46334,CCSC1=N/C(=C\c2ccc(C)s2)C(=O)S1,0,0.39685822,5543 -46347,O=C(N/N=C/c1ccc(Br)o1)c1cncc(Br)c1,0,0.46753213,3659 -46356,CC1=NN(C(=O)c2csc(C)c2C)C(O)(C(F)(F)F)C1,0,0.6152252,1435 -46363,CC(C)=CCCC1=CCC(/C=N/NC(N)=O)C(C)C1,0,0.46725643,3668 -46369,Cc1c2ccccc2nc2c(F)c(N(C)C)c(F)c(F)c12,0,0.66955507,933 -46374,O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.3953224,5606 -46379,COc1ccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)cc1,0,0.6643233,982 -46387,CCOC(=O)c1cnn(CCOC(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1,0,0.23585372,13525 -46389,Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1,0,0.17882253,17681 -46402,COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Cl)cc1,0,0.46363026,3751 -46420,O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F,0,0.568804,2002 -46426,COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2,0,0.7892895,310 -46433,CCOC(=O)c1cnn(CCOC(=O)c2cccc(F)c2)c1NC(=O)c1cccc(F)c1,0,0.24396892,12989 -46442,CCOC(=O)C1=C(O)/C(=C\c2cccs2)N=C1C,0,0.34111238,7539 -46453,Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.10876832,22285 -46456,CCN(CC)C(=O)C[n+]1cccc(C(N)=O)c1,0,0.14883605,19873 -46507,Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc1,0,0.5346222,2531 -46516,CC(=O)Oc1c(C)cc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,1,0.6664816,962 -46530,CCOC(=O)CC(C)(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.24458592,12942 -46534,Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1,0,0.36683768,6560 -46536,COc1ccc(C(CC(=O)Nc2ccc(C)cc2)NC(=O)C(F)(F)F)cc1,0,0.16811593,18437 -46537,COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,0,0.7769555,359 -46539,CCCCCCNCC1OCc2ccccc2CO1,0,0.2666183,11407 -46540,Cc1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1,0,0.36672932,6564 -46544,COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1,0,0.32199812,8396 -46553,COc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC,0,0.27143687,11105 -46557,COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)c1cccc(F)c1,0,0.43766543,4401 -46572,CCOC(=O)N(NC(=O)C(O)(CC(C)C)CC(C)C)c1ccccc1,0,0.23070477,13898 -46579,CCOc1ccc(NC(=S)NCCCN2CCN(C3CCCCC3)CC2)cc1,0,0.30584392,9177 -46592,Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1,0,0.55909175,2131 -46596,Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Br)cn12,0,0.6688925,938 -46606,C=CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21,0,0.76099473,426 -46609,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cn[nH]c1-c1ccccc1,0,0.4603896,3832 -46615,Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1C,0,0.46074453,3822 -46669,CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CCCC1=O,0,0.39146063,5725 -46676,COc1ccccc1C/C(N)=N/O,0,0.3214249,8420 -46698,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)OCO2,0,0.26556426,11490 -46723,COCCCN(C(=S)Nc1ccc(C)cc1Cl)C(C)c1ccncc1,0,0.2524179,12376 -46743,O=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1,0,0.17917468,17646 -46745,COc1ccc(CNC(=O)CCSCc2cccc(Cl)c2)c(OC)c1,0,0.17700037,17821 -46746,COc1ccc(CNC(=O)CCSCc2ccccc2Cl)c(OC)c1,0,0.17763972,17773 -46751,O=C(CCSCc1cccc(Cl)c1)NCCc1ccc(Cl)cc1,0,0.17852148,17712 -46753,COCCN(C(=S)Nc1ccccc1OC)C(C)c1cccs1,0,0.18203811,17433 -46784,COc1cccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.4329981,4542 -46787,Cc1cccc(N2CCN(c3ccc(N4C(=O)CCCC4=O)cc3[N+](=O)[O-])CC2C)c1,0,0.19933005,16132 -46789,CC(C)Cn1ccc(=O)n(CC(C)C)c1=O,0,0.16595161,18600 -46818,COC(=O)c1sccc1N/N=C/c1cccc(OC)c1O,0,0.8555661,135 -46855,CCCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-],0,0.22153507,14531 -46876,CCC(=NCCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)CC(c2ccccc2)CC1=O,1,0.8612747,120 -46886,COc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1,0,0.33883685,7630 -46888,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2(C)C)cc1,0,0.33493477,7796 -46893,COc1ccc(N=Nc2[nH]c3ccc(C)cc3c2O)cc1,0,0.74133193,514 -46922,COc1cc(C=O)ccc1OCc1ccccc1Br,0,0.58044106,1855 -46927,CCOC(=O)c1cn(CC)c2cc(Cl)c([N+](=O)[O-])cc2c1=O,0,0.38618377,5906 -46956,Cc1ccc(C)c(N2CCN(C(=O)CCCN3C(=S)NC(C)(C)CC3C)CC2)c1,0,0.15217863,19629 -46963,CCC(C)NC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.11959773,21698 -46985,COC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.21373513,15142 -46988,CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F,0,0.42193738,4821 -47008,Cc1cc(C(=O)Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.3310955,7971 -47011,O=C(Cn1nnc2ccccc21)N/N=C/c1ccco1,0,0.38336027,5991 -47014,CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1,1,0.8878782,77 -47039,Cc1cc(C)c(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1,0,0.54178005,2403 -47043,COc1cccc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)c1,0,0.66271,1002 -47044,COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.5981252,1651 -47058,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccccn1,0,0.2699086,11214 -47079,O=C(CO/N=C1\CCCc2nonc21)Nc1ccccc1Cl,0,0.17636847,17879 -47116,O=C1CCCC(=O)N1c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.2168018,14912 -47122,COc1ccccc1-n1c(C)nc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.31285954,8834 -47143,Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCCCC1C(=O)OCC(F)(F)F,0,0.26264277,11690 -47146,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccccc1Cl,0,0.12101381,21623 -47156,O=C(/C=C/c1cccc(Cl)c1)Nn1c(-c2cccs2)nc2ccccc2c1=O,0,0.6080177,1514 -47174,COc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1,0,0.80098784,271 -47180,COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccc(F)cc2)c1C(=O)OC,0,0.14848475,19901 -47184,COCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1,0,0.6004094,1610 -47189,Cc1ccc(N(CC(=O)N/N=C/c2cccc(Br)c2)S(C)(=O)=O)cc1,0,0.5291365,2619 -47194,COc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC,0,0.70204103,700 -47219,CCC/C=N/NC(=O)c1cc(Br)ccc1O,0,0.6282565,1309 -47250,Cc1ccc(C)c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1,0,0.3701333,6448 -47254,CCSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1,0,0.33365095,7853 -47265,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(C)C)cc2)S(C)(=O)=O)cc1,1,0.5510893,2241 -47271,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1,0,0.23807324,13358 -47276,COc1ccc(N(C(=O)COc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.38647327,5894 -47279,COc1ccc2[nH]c(O)c(N=NC(=N)N)c2c1,0,0.42391765,4770 -47312,O=Cc1cccn1-c1sc2c(c1C(=O)O)CCCC2,0,0.2172712,14878 -47329,COc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)ccc1O,0,0.7457613,488 -47339,CCOc1ccc(OCC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1,0,0.27223167,11053 -47350,Oc1c(Br)cc(Br)cc1C=Nc1cn[nH]n1,0,0.5846716,1804 -47362,CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.49258932,3207 -47366,CSCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.35410014,7008 -47391,COC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1,0,0.7201548,602 -47406,Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O,0,0.4013269,5404 -47433,Cc1cccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,1,0.85679024,130 -47438,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1,0,0.44252628,4267 -47453,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1,0,0.30520585,9214 -47456,COc1ccc(CN(CCC(c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1,0,0.32167438,8410 -47462,COc1ccc(Cn2c(-c3ccc(C)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.5334544,2546 -47463,Cn1c(-c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)nc2ccccc21,1,0.8566625,131 -47478,COc1ccc(Cn2c(-c3ccccc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.50421935,3008 -47484,COc1ccc(CNC(=S)N/N=C/c2ccc(O)c(OC)c2)cc1,0,0.5994264,1626 -47490,Cn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21,0,0.30960608,8992 -47549,N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccccn1,0,0.31195065,8876 -47556,COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O,1,0.9051841,59 -47577,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1,0,0.39130986,5727 -47578,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.15615994,19335 -47584,N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,0,0.4701425,3598 -47589,CCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,0,0.30783173,9075 -47595,Cc1cc(C)nc(SCC(=O)n2c3c(c4ccccc42)CCCC3)n1,0,0.41412506,5037 -47601,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])n1,0,0.34609896,7329 -47610,Cc1ccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)cc1,0,0.54257226,2389 -47613,COc1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.576279,1904 -47626,CCN(CC)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C,0,0.29190198,9899 -47632,CC(C)=NOc1nc(N(C)C)nc(N(C)C)n1,0,0.3225946,8363 -47657,COc1ccc2c(c1)CCN(C(=O)CCl)C2C1C(=O)CCCC1=O,0,0.9002874,65 -47671,CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1,0,0.13897055,20518 -47693,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,0,0.32073635,8450 -47698,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1,0,0.51333326,2875 -47699,CCOc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1,0,0.7555656,447 -47704,Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1,0,0.29462877,9761 -47741,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12,0,0.22778462,14122 -47745,COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)cc(Br)c1O,0,0.40002275,5443 -47748,N#Cc1c(Nc2ccccc2)c(/C=N/N=C/c2ccccc2)c[nH]c1=O,0,0.7511144,470 -47773,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OC)c(O)c2)c1C#N,0,0.5429724,2380 -47798,CCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCC2,0,0.4438042,4229 -47824,CC(NC(=S)Nc1ccccc1)C1COc2ccccc2O1,0,0.2503002,12535 -47830,Cc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1,0,0.5011459,3055 -47847,CCOC(=O)C(NC(=O)CCl)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F,1,0.788741,314 -47868,COc1ccc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1,0,0.49418125,3178 -47889,O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(Cl)cc1,0,0.4809,3394 -47900,CCCCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-],0,0.41554612,4998 -47904,CCCOc1ccc(C2=NNC(=O)CC2)cc1,0,0.41523388,5015 -47948,COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1,0,0.4900859,3263 -47952,Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n(-c2ccccc2)n1C,1,0.5350121,2523 -47953,CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C,0,0.2730584,10986 -47976,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccc2c(c1)OCO2,0,0.24839349,12677 -47981,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2)n1,0,0.5804703,1854 -47998,CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O,0,0.3791759,6115 -48008,O=[N+]([O-])c1ccc2nc(SCc3cn4ccccc4n3)[nH]c2c1,0,0.21468353,15081 -48010,O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1,0,0.29724646,9640 -48014,CCCOc1ccc(Cc2c(Cl)nc(SC)nc2NC)cc1,0,0.45376438,3987 -48026,Cc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1,0,0.388165,5829 -48062,O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2,0,0.24843663,12673 -48067,C/C(=N\NC(=O)C(c1ccncc1)N1CCOCC1)c1ccc(Br)cc1,0,0.34168047,7516 -48070,COC(=O)/C=C1\N/C(=N\c2nc(C)cc(C)n2)N(c2ccc(C)c(C)c2)C1=O,0,0.3421934,7485 -48071,COC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F,0,0.40483296,5305 -48079,Cc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1,0,0.7410597,516 -48082,Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1,1,0.8875643,79 -48089,O=C(N/N=C/c1cccs1)c1cc(C2CC2)nc2ccccc12,1,0.6938661,757 -48093,COc1ccc(/C=N/NC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.49769443,3118 -48109,Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2,0,0.47285187,3548 -48116,Oc1ccc(C=Nc2ccccc2-c2nc3ccccc3[nH]2)c(O)c1,0,0.7477912,481 -48141,O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F,0,0.3576235,6883 -48156,CCOC(=O)C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1,0,0.0949395,22823 -48165,CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.46056357,3826 -48232,COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1,0,0.19125536,16755 -48241,O=C(CN1CCN(Cc2ccccc2Cl)CC1)N=Nc1c(O)[nH]c2ccccc12,0,0.5711819,1966 -48245,Cc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1,0,0.37792388,6152 -48247,O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.35541016,6956 -48260,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3cccnc3)CC2)cc1,0,0.13382374,20866 -48261,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1,0,0.14019437,20435 -48279,Cc1cccc(C)c1OP(C)(=O)Nc1ccc(SC(F)(F)F)cc1,0,0.45588756,3932 -48283,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Br)s3)CC2)cc1,0,0.28654853,10196 -48311,COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1,0,0.16589668,18605 -48333,N=c1oc2ccccc2cc1-c1nc(-c2ccc(Cl)cc2)cs1,0,0.785034,333 -48349,CC(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,0,0.3582641,6854 -48377,Cc1ccccc1NC(=O)Cn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O,0,0.395211,5610 -48399,COC(=O)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3s2)cc1,0,0.09669909,22761 -48406,O=C1C(=O)N(O)C2CCCCC2N1O,0,0.2762956,10799 -48414,CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccc(C)cc4)c(=O)c3cc2CO1,0,0.3679979,6526 -48442,CCCCC(CC)Cn1c(O)c(/C=C2\C=NN=C2c2ccccc2)sc1=S,0,0.3959767,5578 -48450,Cc1c(N=C2SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.44199207,4283 -48456,CCn1c(O)c(N=NC(=O)CNc2cccc(C)c2)c2ccccc21,0,0.5577857,2150 -48457,CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,0,0.44787613,4134 -48472,Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCc2ccccc2)cc1,0,0.78278565,338 -48490,COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)c1,0,0.54110724,2420 -48529,Cn1ncc2c(NNC(=O)Cc3ccccc3)ncnc21,0,0.2897978,10000 -48550,CCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F,0,0.12752256,21243 -48568,Cc1ccc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.806374,256 -48570,CCOC(=O)c1c(C)n(C)c2cc(-c3ccc(C)cc3)c(O)cc12,0,0.4535049,3991 -48575,CC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21)c1ccccc1,0,0.45719737,3902 -48577,O=C(/C=C/c1ccccc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.51910937,2774 -48589,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)cc1,0,0.49143744,3231 -48591,COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccccc2)cc1,0,0.35789385,6869 -48598,Cc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1,0,0.27468666,10886 -48602,CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1,0,0.77493453,373 -48623,COc1ccc(C2C3C(C)=NN=C3CC(C)(O)C2C(C)=O)cc1,0,0.3304593,7997 -48633,COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC,0,0.70294714,690 -48650,Cc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.2812314,10521 -48654,C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(O)cc1,0,0.46530357,3716 -48662,CCOC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,0,0.06623026,23460 -48690,CN(C)c1nc(N)c([N+](=O)[O-])c(NCCO)n1,0,0.2822672,10450 -48702,COc1ccc2[nH]c(=O)c(COC(=O)c3cccs3)cc2c1,0,0.31598496,8677 -48727,Cc1ccc(C2Nc3cccc4cccc(c34)N2)s1,0,0.68206143,839 -48740,CCN1CCN(c2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)c(C)c3)n2)CC1,0,0.62536776,1330 -48764,CC(=C/c1ccco1)/C=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1,0,0.6617795,1014 -48768,Cc1ccccc1-n1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O,0,0.6637271,989 -48796,O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,0,0.26749614,11351 -48804,Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)s1,0,0.35694572,6904 -48823,O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Br)cc1,0,0.35923952,6825 -48863,CCOn1c(=O)c(-c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc21,0,0.4310045,4594 -48883,COC(=O)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1,0,0.6178189,1409 -48896,COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C(=O)N2NC(=O)c2ccncc2)cc1,0,0.2721872,11055 -48898,Cc1nn(C)cc1/C=N/NC(=O)Cn1nccc1C,0,0.29152972,9920 -48909,N#CNC(=Nc1cccc(F)c1)SCc1cccc(F)c1,0,0.24813387,12694 -48911,N#CNC(=Nc1ccc(F)cc1)SCc1ccccc1,1,0.19825135,16222 -48918,COc1cccc(/C=N/NC(=O)c2cnccn2)c1,0,0.47428325,3524 -48961,O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccs1,0,0.25420624,12250 -48976,Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.68254423,835 -48984,Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3SC(F)(F)F)n2)cc1,0,0.7513674,467 -48985,COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1,1,0.6407306,1184 -48991,N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.30801675,9063 -48997,CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)o1,0,0.5471818,2317 -49001,CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1,0,0.43444994,4494 -49035,CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1,0,0.3124521,8852 -49053,COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O,0,0.79174596,298 -49055,COc1cc(C)c(-c2[nH]ncc2-c2csc(C)n2)c(O)c1,0,0.5647782,2048 -49057,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1c[nH]c2ccccc12,0,0.39176938,5716 -49062,O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.8959878,68 -49073,COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(Br)cc4)c3c2c1,0,0.8236013,211 -49076,CC(C)C/C(O)=C/c1nc2cc(Cl)ccc2oc1=O,0,0.38260603,6017 -49078,CCOC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O,0,0.53814876,2467 -49087,COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1,0,0.807188,251 -49094,CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc21,0,0.53736866,2486 -49096,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1,0,0.34301183,7446 -49103,O=C(N/N=C/c1ccco1)c1cc(-c2cccs2)[nH]n1,0,0.44080505,4316 -49127,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc32)s1,0,0.1345249,20820 -49135,CC(SC(=S)N(C)Cc1cccs1)C(=O)O,0,0.20591287,15675 -49136,C/C(=N\NC(=S)Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.36264688,6704 -49154,COc1ccccc1-c1c(-c2ccc(OCC(=O)NN)cc2O)n[nH]c1C(F)(F)F,0,0.6742565,894 -49170,CC/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.14781651,19945 -49190,COc1ccccc1/C=C/C=N/NC(=O)CCC1C(=O)NN=C1C,0,0.3489437,7221 -49200,COc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O,0,0.42804214,4669 -49202,O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccs1)NC(=O)c1ccccc1,0,0.29458046,9766 -49212,COc1cc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1O,0,0.8193473,226 -49215,COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C,0,0.55792695,2148 -49222,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,0,0.5174534,2805 -49254,O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1cccs1,0,0.5611968,2094 -49257,NNC(=O)[C@@H]1C[C@@H]1c1ccccc1,0,0.36956716,6477 -49266,COc1ccc(-c2c3c(cc(C)[n+]2[O-])oc2ccc(OC)cc23)cc1,0,0.76114005,424 -49298,CC(=O)c1nc(N2C(=O)CC(Cc3ccccc3)C2=O)sc1C,0,0.16489497,18665 -49314,Cc1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)s1,0,0.2847815,10308 -49383,CC1=CN2C(=N)/C(=C/c3cn(CCCOc4ccccc4C)c4ccccc34)C(=O)N=C2S1,1,0.33147997,7952 -49397,COC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1,0,0.15699366,19257 -49402,CSc1c(CC(=O)Nc2ccccc2C(F)(F)F)n(Cc2ccccc2)c2ccccc12,0,0.5810497,1847 -49438,Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1,0,0.2131824,15180 -49460,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1,0,0.47881588,3436 -49467,CCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1,0,0.5330471,2552 -49474,CCCN(CCC)C(=O)NC1CC(=O)N(c2ccc(OC)cc2)C1,0,0.15864567,19127 -49476,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccccc2)cc1,0,0.28319216,10400 -49504,CCOC(=O)c1ccc2c(c1)sc(=NC(=O)c1ccco1)n2CCOC,0,0.29060116,9967 -49514,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12,0,0.18831848,16973 -49517,COc1ccc(C(C#N)N(C(=O)CCCl)c2ccccc2C)cc1,1,0.7673161,400 -49539,CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1,0,0.28518528,10275 -49557,Cc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C,1,0.3738685,6307 -49571,O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccc(Cl)c1,0,0.28522828,10270 -49592,Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)c(C)c1,0,0.33677378,7717 -49610,COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.3860426,5915 -49617,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1,0,0.38796815,5840 -49626,CN(C)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O,1,0.7770084,357 -49645,COc1ccc(N2CC(NC(=O)NC(C)(C)C)CC2=O)cc1,0,0.17520481,17963 -49650,COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21,0,0.47594097,3494 -49654,Cc1ccc(N=C2NC(=O)c3cccc([N+](=O)[O-])c32)cc1,0,0.70862186,660 -49670,CN(C(=O)COc1ccc(Cl)cc1Cl)c1nnc(C23CC4CC(CC(C4)C2)C3)s1,0,0.38722426,5862 -49676,CCCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.22567712,14265 -49685,O=C(O)/C=C\C(=O)Nc1ccccc1F,0,0.2201522,14653 -49693,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,0,0.26529005,11510 -49695,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C,0,0.11282049,22080 -49698,Cc1ccccc1CSCc1nc2ccccc2[nH]1,0,0.39914876,5470 -49707,Cc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1C,0,0.512257,2894 -49714,O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.26486602,11534 -49742,COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NS(=O)(=O)c1ccc(C)cc1,0,0.5226172,2723 -49775,COCCn1c(=NC(=O)c2ccco2)sc2cc(C(=O)OC)ccc21,0,0.2684785,11293 -49777,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,0,0.43763843,4402 -49791,CCCCOC(=O)CSCC(=O)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.19584645,16408 -49794,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)c1OC,0,0.6594411,1034 -49802,NC(=O)c1cc2cc(Cl)ccc2oc1=Nc1cccc(C(F)(F)F)c1,0,0.7442619,494 -49811,c1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.2014765,15988 -49831,Cc1ccccc1NC(=S)NCC(c1cccnc1)N(C)C,0,0.2265312,14211 -49835,O=C(COc1ccc(Cl)cc1)Nc1c(-c2cccs2)nc2ccccn12,0,0.47707716,3468 -49872,Cc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1,0,0.3216776,8409 -49888,Fc1ccc(/C=N/Nc2ncnc3nc[nH]c23)cc1F,0,0.58015615,1860 -49907,CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(C(=O)OCC)c1C,0,0.1822328,17419 -49920,Cc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)c1,0,0.39901087,5473 -49945,CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cccc(C)c1C,0,0.49167436,3225 -49946,CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1,1,0.6191479,1392 -49959,CC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,0,0.33870906,7634 -49960,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(F)cc1,0,0.38666102,5888 -49963,Cc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1,0,0.18998407,16861 -49972,O=C(NNc1nc2cc3c(cc2s1)OCO3)c1ccc(F)cc1,0,0.6856988,811 -49989,CCOc1ccc(/C=N/NC(N)=S)cc1,0,0.44959682,4091 -49996,S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,0,0.69900745,730 -49998,COc1ccc(CC(=O)NCC(=O)N/N=C/c2ccco2)cc1,0,0.25327733,12314 -50003,CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,0,0.21370481,15144 -50023,CC(C)(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,0,0.25379345,12277 -50035,O=C(NCC1CCCO1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.11720202,21836 -50044,Cn1c(NNC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,0,0.18706827,17068 -50063,O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1,0,0.21145855,15288 -50075,COc1cccc(OC)c1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1,0,0.59089184,1727 -50076,CCCOc1ccc(-c2csc(NC(=O)CN3C(=O)CCC3=O)n2)cc1,0,0.12418023,21442 -50077,Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)c1,0,0.23869866,13321 -50087,COc1ccc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc1OC,0,0.6747394,890 -50094,COC(=O)C1=C(NC(C)=O)CCS1,0,0.17450815,18015 -50113,CCc1ccc(/C=C(/C#N)C(N)=S)cc1,0,0.47477219,3514 -50130,O=C(N1CCN(c2ccc(F)cc2)CC1)C1(c2cccs2)CCOCC1,0,0.17325963,18099 -50136,O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1ccccc1F,0,0.2918612,9901 -50144,CCCCNC(=S)NCc1ccc2[nH]c(C)cc2c1,0,0.45383352,3984 -50145,CCc1cccc(C)c1NC(=S)NCc1ccc2c(c1)cc(C)n2C,1,0.5211417,2736 -50148,Cc1cccc(N=C2NC(=O)S/C2=C\c2ccco2)c1,0,0.726207,579 -50154,Cc1ccccc1CSc1nnc(NC(=O)Cc2cccs2)s1,0,0.24997094,12570 -50169,O=C(CN1C(=O)CSCC1=O)Nc1ccc2c(c1)OCO2,0,0.13719113,20629 -50179,CC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1,0,0.123420455,21490 -50184,Cc1cc(C)cc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,0,0.28019986,10585 -50187,O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1,0,0.15886788,19103 -50197,COc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O,0,0.05408412,23570 -50203,CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(CC)SC(CC)C2=O)cc1,0,0.10430582,22472 -50213,Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1,0,0.25824872,11976 -50241,Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1,0,0.39119554,5730 -50242,COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1,0,0.32430986,8290 -50243,COC(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.13121171,21049 -50270,CCc1cccc(CC)c1NC(=S)NCCc1c(C)[nH]c2ccc(C)cc12,1,0.696522,745 -50300,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16344638,18783 -50305,COc1cccc(C(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])c1OC,0,0.2520986,12398 -50321,Cc1nc(C)c(CCNC(=O)c2cccc(Cl)c2)s1,0,0.4028414,5351 -50335,CONC(=O)Nc1ccccc1[N+](=O)[O-],0,0.5384515,2462 -50337,COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c(OC)c1,0,0.67023647,923 -50338,CCONC(=O)Nc1ccccc1,0,0.2578107,12000 -50347,CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1,0,0.4579242,3884 -50348,Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.6057702,1548 -50396,CC(C)(C)C(=O)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.599093,1630 -50404,Cc1cccn2cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12,0,0.23339328,13710 -50408,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C,0,0.39605528,5576 -50429,Cc1cccc(C)c1Nc1ncnc(N)c1[N+](=O)[O-],0,0.5091387,2939 -50437,CCOC(=O)c1ccccc1NC(=S)N1CC(C)CC(C)C1,0,0.060206264,23525 -50449,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1,0,0.24052976,13220 -50451,Cc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.22821003,14087 -50452,Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1,0,0.122360684,21539 -50461,CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,0,0.18282147,17364 -50468,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC,0,0.13156967,21023 -50469,O=C(NCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.26298526,11671 -50472,C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(Cl)cc2)c1=O,0,0.44000882,4337 -50500,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(F)cc1,0,0.5467274,2327 -50509,Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(F)ccc32)cc1,0,0.62578887,1324 -50515,CCOc1ccc(OCC(=O)OCn2c(SC)nnc(C)c2=O)cc1,0,0.16833228,18428 -50516,CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1C,0,0.41592053,4982 -50524,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)CC1,0,0.22426133,14360 -50542,O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1,0,0.8401902,173 -50549,O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccccc1,0,0.22991633,13963 -50552,COc1ccccc1OCC(=O)OCn1c(SC)nnc(C)c1=O,0,0.20223154,15933 -50589,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cccc(Cl)c1,0,0.573678,1938 -50597,O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2,0,0.15940967,19059 -50608,CCOc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12,1,0.79894465,274 -50623,CCc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,0,0.21065502,15350 -50624,Cc1ccc(CSc2ccc(-c3cccs3)nn2)cc1,0,0.3029172,9330 -50629,Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1,0,0.35496464,6975 -50634,CCOC(=O)CCCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1,0,0.24455306,12947 -50637,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1Cl,0,0.16646983,18559 -50647,Cc1ccc(C)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,0,0.21867993,14772 -50658,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,0,0.15872546,19114 -50738,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccc(C)cc1)N(C)C,0,0.20255183,15906 -50753,COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1,0,0.18882939,16936 -50766,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nncs1,0,0.251301,12459 -50784,COc1cc(NC(=O)CN2CCC(C)CC2)c(C)cc1[N+](=O)[O-],0,0.19617812,16378 -50804,CCOc1ccc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.33677253,7718 -50809,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1C,0,0.12476554,21413 -50813,CC(NC(=O)CSC(=S)N(C)C)C12CC3CC(CC(C3)C1)C2,0,0.33142504,7953 -50842,C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12,0,0.34287205,7454 -50844,COC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12,0,0.6570692,1056 -50848,CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.112916276,22073 -50857,COc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1,0,0.40340117,5339 -50871,CCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,0,0.3477173,7277 -50877,Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl,0,0.39434472,5635 -50909,CSC(=NCc1ccc(F)cc1)NS(=O)(=O)c1cccs1,0,0.25872135,11942 -50910,Cc1ccccc1NC(=S)/C(=C(\[O-])c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1,0,0.4725036,3552 -50914,COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1,0,0.5343776,2537 -50923,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C(c1ccccc1)c1ccccc1,0,0.25006872,12559 -50954,CC(C)CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.112392,22113 -50959,CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1,0,0.15925428,19072 -51009,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.21706705,14891 -51010,N#Cc1ccccc1NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13333987,20897 -51026,COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccco1,0,0.14370644,20194 -51038,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1cccc2ccccc12,0,0.3666347,6572 -51065,Cc1ccc(CNC(=O)CO/N=C/c2ccc(C(C)(C)C)cc2)cc1,0,0.6243683,1340 -51076,CNc1cccc2c1C(=O)c1ccccc1C2=O,0,0.7780974,352 -51085,COCCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22268072,14462 -51086,O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1c(Cl)cccc1Cl,0,0.5536209,2205 -51145,O=C(COC(=O)/C=C/c1ccccc1)NCCC1=CCCCC1,0,0.08585252,23091 -51157,CC1Cc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1,0,0.26004535,11854 -51167,O=C(/C(=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1)c1ccccc1,1,0.86253893,119 -51169,Cc1ccccc1NP(=O)(Oc1ccccc1F)Oc1ccccc1F,0,0.6167246,1422 -51220,CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21,0,0.4868338,3312 -51264,Cc1ccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c([N+](=O)[O-])c1,0,0.2956501,9713 -51266,COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(Br)cc3)CC2)cc(OC)c1OC,0,0.75388134,457 -51275,COc1cc2c(cc1OC)C(c1ccccc1F)OC(=O)C2,0,0.47872302,3440 -51281,CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(=S)N1,0,0.3283987,8090 -51289,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(Br)cc1Cl,0,0.47350517,3537 -51301,Cc1cc(F)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1,0,0.47008538,3601 -51302,COc1ccccc1NC(=S)NNC(=S)Nc1ccc(OC(F)F)cc1,0,0.4862996,3314 -51333,COc1ccccc1-c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1C,0,0.5346741,2530 -51350,CCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCC)c(C)c3)CCCCC2)cc1C,0,0.47888044,3431 -51364,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F,0,0.101737425,22581 -51370,CCOc1ccccc1NC(=O)COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,0,0.22594225,14248 -51373,O=C(NC1CCS(=O)(=O)C1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.13079344,21067 -51424,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)Cl)cc1F,0,0.160787,18974 -51425,CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.8461064,157 -51452,CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.28147635,10505 -51468,O=C(O)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.60504144,1556 -51469,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1,0,0.25765973,12017 -51474,Cc1ccc(C)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1,0,0.29128113,9933 -51478,COc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.1576991,19205 -51483,Cc1cc(C)cc(C(=O)NCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1,0,0.13620606,20696 -51484,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1,0,0.5299811,2602 -51494,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccc(O)cc2)CC1,0,0.37625384,6210 -51496,CCCCn1c(=O)n(C)c(=O)c2cc(C(=O)c3cc(OC)ccc3O)cnc21,0,0.3234867,8328 -51500,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1,0,0.24528754,12884 -51502,CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1,0,0.22387841,14389 -51503,CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3ccc(CSc4nncn4C)cc3)c2c1,0,0.22162215,14518 -51522,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.2951942,9736 -51558,Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.22536783,14290 -51596,NC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.1413143,20354 -51608,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.4262716,4713 -51614,CC(C)(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1,0,0.1355316,20744 -51615,Cc1nn(CC(=O)NCCc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-],0,0.15200065,19647 -51636,COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.09665707,22762 -51641,O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.32959607,8036 -51643,CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1,0,0.09688943,22752 -51651,N#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1,0,0.58482695,1801 -51658,CC1CCCCC1NC(=O)CO/N=C/c1ccccc1OC(F)F,0,0.3758953,6225 -51680,CC(=O)NC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2211394,14563 -51682,CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1,0,0.49047056,3253 -51698,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1OC,0,0.22890644,14028 -51742,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1,0,0.16345848,18782 -51784,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCc1ccccc1,0,0.27849567,10675 -51787,CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(F)F)cc2)c1,0,0.30758345,9082 -51788,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)NC3CCCCC3)c2)cc1,0,0.34929416,7204 -51802,Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1C,0,0.16741265,18494 -51822,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1,0,0.13754931,20602 -51841,COc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1,0,0.69409037,756 -51842,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C,0,0.34859544,7232 -51868,CCOc1ccccc1OCCCC(=O)NC1CCCc2ccccc21,0,0.2571169,12054 -51892,Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1,0,0.5313748,2574 -51928,O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl,0,0.33200946,7936 -51929,Cc1cccc(C)c1NC(=O)C(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccccn1,0,0.3512269,7121 -51933,OC(COc1cc(Cl)c(Cl)cc1Cl)CN1CCN(c2ncccn2)CC1,0,0.3620671,6724 -51937,Cc1ccc(NC(=O)CN(C)C(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.17861173,17704 -51948,CCOc1ccc(/C=N/OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.4372003,4415 -51951,CCOc1cc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1OCC(=O)N1CCOCC1,0,0.15184757,19659 -51954,Cc1ccccc1CN(C)CC(=O)Nc1ccccc1-c1ccccc1,0,0.3970432,5533 -51970,COc1nc(C)c2cc(C)oc2n1,0,0.42400473,4769 -51982,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,0,0.5064774,2973 -51990,Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl,0,0.80785424,248 -52010,Cc1ccc(C)c2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12,0,0.27643248,10786 -52026,CC(C)(C)C1CCc2c(C(=O)NNC(=O)CCC(=O)O)csc2C1,0,0.124707505,21418 -52033,Oc1ccc(Br)cc1-c1ccn[nH]1,0,0.4060478,5269 -52050,CCOc1ccc(N=C(C)c2ccccc2O)cc1,0,0.56428033,2059 -52091,O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O,0,0.20267463,15897 -52092,O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.27085277,11150 -52124,COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1,0,0.68137705,843 -52134,COC(=O)c1cc2occc2n1Cc1nc(-c2cccc(Cl)c2)oc1C,0,0.37521312,6259 -52154,N=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12,0,0.30473518,9239 -52190,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1C,0,0.11363807,22031 -52216,Cn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1,0,0.1160669,21893 -52218,CCCc1nn(C)c(C(=O)Nc2cccc(C)c2)c1Cl,0,0.3118878,8880 -52225,Cc1ccc(N/C=C2\CCCCC2=O)c(C)c1,0,0.4766963,3479 -52232,CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1,0,0.31254315,8846 -52237,O=C(NN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12,0,0.46918252,3621 -52258,CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21,0,0.21565445,15005 -52275,COC(=O)C1NN=C(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1,0,0.42352846,4779 -52293,Cc1ccc(-n2[nH]c(C)c(CCC#N)c2=O)cc1,0,0.15549062,19386 -52295,O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCOCC1,0,0.1975078,16282 -52309,COc1cccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)c1,0,0.17682317,17842 -52323,Cc1cc(C)c2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1,1,0.76314753,414 -52331,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1,0,0.3336383,7855 -52334,O=C1Cc2ccccc2Sc2ccc(O)cc21,0,0.3494016,7200 -52358,C=CCn1c(=NC(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21,0,0.4200058,4871 -52368,CCOC(=O)N/N=C1\CCc2ccccc21,0,0.29978248,9490 -52391,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1,0,0.31484592,8737 -52402,CCC(=O)Nc1ccc2ccccc2c1,0,0.3421581,7487 -52423,COC(=O)C1=C(C(=O)OC)N2C=CC=CC2(C)C(C(=O)OC)=C1C(=O)OC,0,0.1780679,17746 -52429,CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1,0,0.19075818,16796 -52449,C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O,0,0.14607339,20053 -52454,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1,0,0.4655916,3709 -52494,CCC/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccccc1,0,0.37771404,6164 -52505,O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10949977,22249 -52511,COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1,0,0.19876681,16177 -52514,O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.26512966,11523 -52519,COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1,0,0.2239269,14387 -52539,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(F)c2)C(C)C)c1,0,0.08461154,23125 -52552,COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1,0,0.11528362,21938 -52567,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1,0,0.26377946,11611 -52574,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2)n1,0,0.34214926,7488 -52584,CC(Cc1cccs1)NC(=S)Nc1ccc(Cl)cc1,0,0.31051418,8940 -52598,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ncc(Cl)cc1Cl,0,0.33564,7766 -52607,COc1ccc(-c2nn(CCC(=O)O)cc2/C=C/C(=O)O)cc1[N+](=O)[O-],0,0.2017874,15971 -52627,COc1ccc(Cn2c(O)c(/C=N/NC(=O)c3ccccc3O)c(=O)[nH]c2=O)cc1,0,0.5865568,1775 -52629,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1,0,0.39571497,5592 -52655,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1,0,0.13543361,20751 -52673,O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1/C=C/C=Nc1ccccc1,0,0.5995129,1624 -52676,COc1cccc(/C=N/NC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1,0,0.48226455,3374 -52679,Cc1c(C(=O)N/N=C/C(C)C)[nH]c2ccc([N+](=O)[O-])cc12,0,0.6361304,1235 -52690,O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1,0,0.33018896,8006 -52708,CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(O)cc3)on2)sc(C(C)=O)c1C,0,0.45512208,3950 -52712,C/C(=N\NC(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.72355694,585 -52737,C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)NCCO,0,0.15850408,19139 -52741,O=[N+]([O-])c1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)cc1,0,0.13621089,20694 -52748,O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1,0,0.4108028,5127 -52749,CC1=NNC(=O)C1CCC(=O)N/N=C(/C)c1ccc([N+](=O)[O-])cc1,0,0.26340422,11643 -52752,O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2ccccc2Cl)s1,0,0.31160754,8892 -52761,C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C,0,0.53670424,2497 -52766,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccccc3Cl)o2)s1,0,0.52604717,2665 -52805,Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br,0,0.50862724,2947 -52814,C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccccc1O,0,0.78734136,321 -52826,COc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1,0,0.38538504,5930 -52836,COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O,0,0.45287427,4008 -52839,COc1cccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c1,0,0.5898073,1749 -52854,O=C(Cn1cnc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.5206738,2744 -52868,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2sccc2C)cc1,0,0.48574927,3324 -52879,COc1ccc2cnnc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2c1OC,0,0.08722779,23052 -52920,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccc(F)cc1,0,0.1392477,20495 -52949,CCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1,0,0.29787645,9605 -52958,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,0,0.33096015,7976 -52983,COc1ccccc1C(N)=S,0,0.32698992,8160 -52985,NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.3179247,8576 -52991,N#Cc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,0,0.3156198,8693 -52995,COC(=O)c1c(Cl)c2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC,0,0.6074802,1522 -53000,Cc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1,0,0.7343034,554 -53004,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1,0,0.25893754,11935 -53015,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1,0,0.34763196,7282 -53019,Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1,0,0.6706116,920 -53026,COc1cc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc(OC)c1,0,0.27428275,10912 -53032,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Br)cc1,0,0.29513994,9741 -53073,Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(C)c4ccccc34)SC2=S)cc1,0,0.5456016,2340 -53080,O=C(Nc1ccc(Cl)cc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1,0,0.34278592,7456 -53101,Cc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1,0,0.77225065,385 -53111,O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.33688578,7711 -53116,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1Cl,0,0.38118216,6049 -53133,CC(C)(CO)N=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21,0,0.33073944,7983 -53140,COc1ccc(C2Cc3ccccc3C(=O)O2)cc1,1,0.55939233,2123 -53166,Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1,0,0.2760027,10813 -53178,CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1,0,0.3792552,6110 -53180,Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.49520263,3156 -53186,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.4156654,4993 -53189,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)c1,0,0.3874817,5856 -53198,COc1ccc([N+](=O)[O-])cc1N=Cc1c(O)n(CCc2ccccc2)c(=O)n(C(C)C)c1=O,0,0.44908887,4099 -53218,O=c1[nH]c2cc(Cl)c([N+](=O)[O-])nc2[nH]1,0,0.44969776,4089 -53223,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)cc1,0,0.2853907,10257 -53233,Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1,0,0.5045478,3005 -53234,CCC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21,0,0.6656979,970 -53237,COc1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1,0,0.4761773,3491 -53290,CC(/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1,0,0.43931714,4355 -53295,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.1860355,17145 -53319,O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCC3)n2)cc1,0,0.7637507,413 -53321,CCOc1ccc(NC(=S)NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1,0,0.3895376,5790 -53329,N#C/C(=C(/O)COC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1,0,0.42019194,4866 -53334,Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1,0,0.793566,293 -53339,CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1,0,0.119759545,21685 -53348,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.24641891,12820 -53353,COc1ccc2occ(/C=N/c3ncn[nH]3)c(=O)c2c1,0,0.4458184,4184 -53363,COc1ccc(/C=C2\SC(=O)N=C2N)cc1,0,0.59987557,1615 -53369,CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)s1,0,0.2086082,15487 -53370,Cc1ccccc1CN1CCc2c(OCC(=O)N3CCCc4ccccc43)cccc2C1=O,0,0.27286544,11002 -53379,Cc1ccc2nc(NC(=O)CSc3nnc(C)c(=O)n3N)sc2c1,0,0.2081545,15510 -53413,CCc1cccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)c1,0,0.3975052,5515 -53423,Cc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c1,0,0.41768605,4927 -53440,CC(O)c1ccc(-n2cnnn2)cc1,0,0.28515673,10279 -53444,Cc1c(C)c(C)c(/C=[N+](/C)[O-])c(C)c1C,0,0.56145537,2091 -53459,COc1ccc(N/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1,0,0.5350056,2524 -53470,CCn1c(/C(C#N)=N/O)nc2ccccc21,0,0.47505,3510 -53476,Cc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.25903308,11930 -53519,COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.25256857,12360 -53528,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCCOC(C)C)cc2)cc1,0,0.17589545,17918 -53538,COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1,0,0.41252887,5087 -53600,CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1,0,0.27460918,10893 -53611,Cc1cc(C)c2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1,0,0.6852462,815 -53613,Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1,0,0.43897805,4371 -53633,Cc1cc(Br)c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(Br)c1,0,0.10578498,22406 -53635,CN(C)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1,0,0.25492108,12184 -53659,O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl,0,0.5053947,2993 -53664,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1cccc(C#N)c1,0,0.29100513,9949 -53704,O=C(N/N=C/c1ccc([N+](=O)[O-])s1)C(O)c1ccccc1,0,0.717839,617 -53724,Cc1ccc(Sc2ccncc2S(N)(=O)=O)cc1,0,0.34530246,7366 -53745,O=C(Nc1ccccc1)c1ccccc1N=Cc1ccccc1O,0,0.77752036,356 -53749,CCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,0,0.13162404,21019 -53758,O=C(Nc1ccccc1C(F)(F)F)c1cc2ncc(CCCl)cn2n1,0,0.5746547,1923 -53759,NNC(=O)C1CC1c1ccc(Cl)cc1,0,0.3874716,5858 -53768,CC1=C(C(=O)Nc2ccc(C)cn2)C(c2cnn(C)c2)C2=C(CCCC2=O)N1,1,0.4931347,3196 -53772,CCOC(=O)NC(=O)c1cn(C(CC)CO)c(=O)[nH]c1=O,0,0.16950938,18352 -53814,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccs3)C2=O)cc1,0,0.24231887,13096 -53843,O=C(NCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1,0,0.25599998,12125 -53861,CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1,0,0.22681236,14186 -53862,O=S(=O)(Nc1ccccn1)c1cnc(Cl)c(Br)c1,0,0.24241099,13087 -53869,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,0,0.19900446,16155 -53895,CC(Cc1cccs1)NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.3306348,7989 -53913,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)CCC2,0,0.33841953,7645 -53934,CCOc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1,0,0.10407357,22482 -53937,Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1,0,0.40984127,5155 -53962,Cc1ccc(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.14609471,20051 -53972,CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)nc3ccccc32)cc1,0,0.27422133,10919 -53975,COc1cc2c(cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12,0,0.49314827,3195 -53988,CCc1cccc(CC)c1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC,0,0.24554503,12871 -53994,Cc1cccc(OCC(O)CN2CC3(C)CC2CC(C)(C)C3)c1,0,0.20007716,16092 -54006,CC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O,0,0.4720179,3564 -54007,Cc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1,0,0.19012111,16853 -54013,O=[N+]([O-])c1cccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1,0,0.8241292,209 -54020,CCCCNC(=O)/C(C#N)=C/c1cccnc1,0,0.27954125,10621 -54036,O=C(Nc1ccc(F)cc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.3050177,9224 -54043,CCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC,0,0.18564321,17180 -54062,FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2ccccc2C(F)(F)F)c1,0,0.7767578,361 -54069,O=C(CSc1nnc(-c2cccnc2)s1)Nc1cccc(C(=O)O)c1,0,0.057945713,23545 -54072,COc1ccc(NC(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1,0,0.4586758,3874 -54078,Cc1ccnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c1,0,0.29674205,9667 -54079,CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1,1,0.9286307,32 -54082,COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)n2)cc1OC,0,0.20749865,15564 -54083,O=c1cc(CNc2ccc(Br)cc2)nc2sccn12,0,0.29943877,9509 -54120,COc1ccc(OC)c(/C=N/N=C2\SCC(=O)N2Cc2ccco2)c1,0,0.59017175,1740 -54146,CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cccc([N+](=O)[O-])c1,0,0.6798556,855 -54158,O=C(COC(=O)c1ccccc1Br)NCc1ccccc1,0,0.1660563,18584 -54179,COc1ccc(NC(=S)NC2CCS(=O)(=O)C2)cc1,0,0.32033953,8472 -54181,Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C,0,0.23685098,13443 -54189,Brc1ccccc1OCCOc1cccc2cccnc12,0,0.45820498,3881 -54195,COc1ccc(CNC(=O)CSCc2ccccc2Cl)cc1,0,0.14892593,19866 -54201,COc1cc(C=O)ccc1OCCCOc1ccc([N+](=O)[O-])cc1,0,0.48922682,3278 -54208,COc1ccc(CNC(=O)CCCc2ccccc2)cc1,0,0.24179226,13128 -54218,CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1,0,0.41321453,5065 -54224,COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1,0,0.3456922,7341 -54251,O=C(COc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.19524546,16446 -54291,Cc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.41048887,5137 -54304,O=C(CC1(O)C(=O)Nc2ccccc21)c1cccc(Br)c1,0,0.44908464,4100 -54359,COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.19151331,16734 -54366,CCc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1,0,0.7107288,646 -54374,O=C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.25487056,12188 -54383,O=C(Cc1c(Cl)cccc1Cl)NCCc1ccc(Cl)cc1,0,0.23158738,13834 -54390,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C,0,0.41211244,5097 -54400,COc1ccccc1-n1c(-c2cn(C)nc2C)n[nH]c1=S,0,0.2920181,9892 -54448,CCN(CC)C(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1,0,0.14691542,20004 -54504,COc1cc(/C=N/NC(=O)COc2cc(C)cc(C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1,0,0.52339363,2711 -54532,CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3cccc(Br)c3)cc(=O)oc2c1,0,0.122826606,21515 -54545,C/C(=N\NC(=O)CC(C)C)c1ccc(N2CCCCC2)cc1,0,0.32691708,8163 -54551,Cc1ccc(S(=O)(=O)/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1,0,0.23618093,13495 -54554,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1,0,0.22011872,14655 -54569,Cc1cc(C(=O)OC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c(C)o1,0,0.3542441,7004 -54572,Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1,0,0.62227684,1363 -54582,Cc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C,0,0.1954083,16439 -54588,COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC,0,0.7467493,485 -54591,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1,0,0.2891106,10044 -54596,Cc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)c(C)c1,0,0.41544667,5002 -54616,CCOC(=O)COc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1,0,0.420735,4850 -54617,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCC(O)CC3)cc2)cc1,0,0.30526564,9212 -54631,Cc1cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)ccc1Br,0,0.34787485,7266 -54658,Cc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1,0,0.15388547,19519 -54668,CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1,0,0.24722041,12762 -54687,Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1,0,0.36580375,6595 -54692,COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1C,0,0.455875,3934 -54695,CC(=O)NCC(=O)OCC(=O)c1ccc(Br)cc1,0,0.1694113,18358 -54711,COc1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,0,0.24485444,12916 -54713,Cc1ccc(OC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1,0,0.21501629,15057 -54719,COC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1,0,0.15627296,19327 -54730,COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1,1,0.8349454,184 -54739,CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O,1,0.7584565,435 -54768,CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O,1,0.7171514,622 -54769,COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.6020973,1587 -54770,COCCNC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.21861085,14777 -54782,NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1,0,0.23707809,13425 -54788,CCOC(=O)N1CCN(c2ccc(Cl)cc2)CC1,0,0.30307394,9325 -54791,CCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.2555602,12154 -54814,COCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.19243677,16672 -54833,Cc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-],0,0.25599596,12126 -54862,CC(=O)NC(Cc1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1,0,0.14327237,20225 -54880,COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OC)cc1,0,0.2362202,13491 -54893,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1,0,0.42540488,4734 -54901,Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C,0,0.47989818,3406 -54942,COc1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)c([N+](=O)[O-])c1,0,0.42460394,4757 -54947,Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C(C)C)cc1,0,0.2509491,12481 -54965,COc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)c1,0,0.495744,3149 -54970,COC(=O)COc1cc(OCC(=O)OC)c2c(C)c(Cl)c(=O)oc2c1,0,0.31099904,8915 -54983,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C,0,0.30224398,9383 -55001,CN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1,0,0.33274263,7902 -55017,Cc1ccc(OCCOc2cccc(Br)c2)c([N+](=O)[O-])n1,0,0.4112226,5119 -55019,COCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11537792,21932 -55053,COc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,1,0.71005183,647 -55058,CCOC(=O)C1C(C(=O)OCC)C1(c1ccccc1)c1ccccc1,0,0.24659231,12806 -55101,CC(C)(C)c1nnc(NC(=O)Cc2ccc(Br)cc2)s1,0,0.23588462,13519 -55109,COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1[N+](=O)[O-],0,0.3640523,6656 -55113,COc1ccc(Cn2c(O)c(C=Nc3ccccc3)c3ccccc3c2=O)cc1,0,0.73737454,535 -55161,Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.3410843,7540 -55162,O=C(CCOc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.22639364,14222 -55164,O=C(NCCO)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.17908528,17656 -55166,O=[n+]1cc(-c2ccc(Br)cc2)n([O-])c2c1CCC2,0,0.2932788,9827 -55177,COc1cc(OC)c(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl,0,0.2586845,11946 -55203,Cc1cccc(CSCCNC(=O)Nc2ccccc2)c1,0,0.23198669,13802 -55204,COc1cc(-c2nc(-c3cccnc3)no2)cc(OC)c1OC,0,0.43236083,4555 -55213,CC(NC(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1,0,0.25231653,12379 -55216,CCN1CC2([N+](=O)[O-])CC=C(OC)C([N+](=O)[O-])(C1)C2,0,0.2908884,9952 -55221,O=C(NCCSCc1ccccc1)c1ccc(F)cc1,0,0.16291061,18816 -55222,N#Cc1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.39433816,5636 -55226,COc1ccccc1N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1,0,0.42046618,4859 -55241,COc1cccc(NC(=O)C(Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1,0,0.40292555,5350 -55253,O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)c(NCCCO)n2)cc1,0,0.14257179,20271 -55277,COc1ccc(Br)cc1C(=O)N/N=C/c1ccc2c(c1)n(C)c(=O)n2C,0,0.38099432,6058 -55281,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c5c(cccc35)CC4)nc(O)cc2=O)cc1,0,0.38327283,5995 -55320,Cc1c(Cl)cccc1NC(=S)/C(=C(\[O-])c1ccc(Cl)s1)[n+]1ccccc1,0,0.51429075,2859 -55333,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2COc3ccccc3O2)c1,0,0.15717614,19243 -55348,CCc1cccc(CC)c1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1,0,0.4906532,3247 -55353,CCN(CC)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.21046843,15364 -55355,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl,0,0.19096653,16776 -55374,Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C,0,0.25230914,12380 -55385,COc1ccc(NC(=S)NCCCc2ccccc2)cc1,1,0.3179478,8573 -55393,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,0,0.08385404,23145 -55395,O=C(NCc1ccccn1)c1ccc([N+](=O)[O-])cc1,0,0.12566109,21362 -55421,Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1,0,0.73606116,542 -55426,COCCNC(=S)N/N=C(\C)c1cc2ccccc2o1,0,0.21902229,14741 -55432,COC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C,0,0.46647093,3685 -55465,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1,0,0.27266032,11018 -55473,Cc1cc(Sc2nccn2C)ncc1[N+](=O)[O-],0,0.43601274,4453 -55476,CC(C)(C)NC(=O)c1cccc2c1OC(C)(C)C2,0,0.24389789,12996 -55487,COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC,0,0.13798808,20575 -55502,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccc(O)cc2)CC1,0,0.35195094,7089 -55521,CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.29784128,9608 -55536,N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.15843591,19145 -55549,CCNC(=O)CCSc1nnc(-c2ccco2)o1,0,0.09858626,22696 -55554,COc1ccc(-c2nc(C(F)(F)F)c(OC)o2)cc1OC,0,0.5027025,3030 -55562,CN(C)c1ccc(N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1,0,0.77582973,368 -55574,Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1,0,0.44258186,4263 -55594,COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,0,0.2713038,11115 -55608,CC/C(O)=C1\C(=O)CC(c2ccccc2)CC1=NC(C)C,0,0.23482625,13618 -55612,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(Cl)cc1,0,0.4803871,3399 -55620,O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccccc1,0,0.69129694,772 -55646,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)Cc1ccc(F)cc1,0,0.27402717,10927 -55649,COc1cccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c1,0,0.46598288,3699 -55654,CCCCCCCNC(=O)C1CC(=O)N(C)C(=Nc2ccc(OC)cc2)S1,0,0.19493012,16473 -55684,Cc1ccc(NC2=NCCCS2)c(C)c1C,0,0.3083826,9045 -55692,COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(OC)c1,0,0.103978485,22487 -55693,OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.33845827,7643 -55715,O=C(CCSCCC(=O)Nc1ccccc1F)Nc1ccccc1F,0,0.23095325,13885 -55736,CC(NC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.3034203,9302 -55737,CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.16188622,18902 -55745,Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1,1,0.56883967,2001 -55746,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2cccc([N+](=O)[O-])c2)C1,0,0.32647115,8193 -55754,Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1,0,0.12498644,21399 -55758,O=C(NCCCN1CCN(CCCNC(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1,0,0.31408072,8783 -55780,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)Cc1ccccc1,0,0.28496373,10289 -55805,COc1ccc(C(=S)N2CCOCC2)cc1OC,0,0.19139238,16745 -55810,O=C(CC1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1,0,0.27052808,11171 -55812,O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1903132,16836 -55814,CC(OC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.106221244,22386 -55828,Cc1cc(C)c(/C=N/n2c(C)cc(C)c(C#N)c2=O)c(C)c1,0,0.6622594,1009 -55837,Cc1ccc(-n2c(-c3nn(C)cc3Cl)n[nH]c2=S)cc1,0,0.33525577,7782 -55864,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1,0,0.20052716,16061 -55873,CCc1cccc(C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.5570429,2159 -55885,Cc1ccccc1N1Cc2ccccc2C1,0,0.4199768,4874 -55896,O=C(COc1ccccc1F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.1494621,19829 -55932,O=[N+]([O-])c1cccc(/C=N/NC2=NCCCCC2)c1,0,0.46403235,3738 -55940,O=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1,0,0.7424061,505 -55942,Cc1cccc(C(=O)NNC(=O)c2ccccc2)c1,0,0.31513375,8718 -55946,CCOC(=O)/C(C#N)=C1\CCCN1CC(N)=S,0,0.28716168,10160 -55961,CC(C)Cc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,0,0.1949798,16468 -55968,COC(=O)c1ncccc1SC,0,0.25385764,12273 -55983,CCc1c(C)sc(NC(=O)c2ccccc2[N+](=O)[O-])c1C(N)=O,0,0.42507544,4745 -55988,COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2C)cc(OC)c1OC,0,0.42828116,4661 -56001,COc1ccc(C(=O)N/N=C(/C)c2cccc(NC(=O)C(F)(F)F)c2)cc1,0,0.32502434,8258 -56033,COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1,0,0.37570402,6239 -56052,COc1ccc2ccc(=O)oc2c1CC=C(C)C,0,0.41272396,5079 -56060,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,0,0.6711003,917 -56076,Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1,0,0.12501837,21398 -56089,Cn1nc(C(=O)NCc2ccco2)c2ccccc2c1=O,0,0.20931941,15436 -56101,Cc1ccccc1N/N=C/c1ccc(C#N)cc1,0,0.63536644,1240 -56118,COc1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.17226274,18158 -56122,CC(C)(C)c1cc(N)on1,0,0.33058128,7992 -56131,CCC(CC)C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C,0,0.2008485,16035 -56146,C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F,0,0.27259472,11023 -56155,Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1,0,0.14047204,20411 -56177,CC1CCC/C(=N/NC(=O)c2ccccc2-n2cccc2)C1,0,0.3312899,7961 -56204,O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21,0,0.6357938,1238 -56236,Cc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C,0,0.12546404,21371 -56239,Cc1c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cccc1[N+](=O)[O-],0,0.2651684,11520 -56244,CCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1,0,0.15800396,19182 -56256,O=C(NCc1ccccc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1,0,0.60048467,1608 -56259,COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1,0,0.39579943,5589 -56263,S=C(NCc1cccc(Cl)c1)NC1CCCCC1,0,0.2772273,10750 -56264,CCOC(=O)N/N=C/c1c(F)cccc1F,0,0.4112062,5120 -56270,COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.18824558,16979 -56283,COc1ccc2c(C)cc(SCn3nnc4ccccc4c3=O)nc2c1,0,0.54326195,2377 -56287,COc1cc(Cl)c(C)cc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.5181467,2791 -56309,O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCCN1C(=O)CSC1=O,0,0.1503844,19767 -56310,CCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.2706923,11162 -56330,Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.13974889,20457 -56355,COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.61898243,1394 -56359,O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21,0,0.42853445,4652 -56371,CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CC(C)(C)CC1=O,0,0.20971788,15416 -56374,COc1ccc(-n2c(C)cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2C)cc1,0,0.45519596,3946 -56377,Cc1c(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.33496043,7794 -56396,Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12,0,0.7931518,296 -56408,COc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(Br)c1,0,0.17454973,18013 -56422,O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)Nc1ccc(N2CCOCC2)cc1,0,0.28115812,10528 -56423,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.06939739,23429 -56427,CCc1nc(C#N)c(N2CCOCC2)o1,0,0.2097203,15415 -56430,CCOc1ccc(Nc2n[nH]c(=S)s2)cc1,0,0.36382732,6664 -56439,Cc1ccc(-n2c(C)cc(C3=NNC(=NC4CC4)SC3)c2C)cc1C,0,0.62889,1305 -56443,COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl,0,0.3112387,8909 -56446,CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2nc(SC)[nH]c(=O)c12,0,0.42844844,4655 -56447,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1ccccc1F,0,0.26035044,11832 -56467,Cc1ccc(C(=O)NC(=S)Nn2cnnc2)cc1,0,0.39790338,5508 -56492,O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCCC1,0,0.07824886,23277 -56509,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.13377528,20869 -56528,C=CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC,0,0.60453653,1562 -56531,Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1Cl,0,0.31454065,8752 -56549,O=C(CSc1nnnn1-c1ccccc1)NC1CCCc2ccccc21,0,0.18925542,16910 -56555,O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CC1,0,0.13727836,20625 -56628,Cc1cccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1C,0,0.29926556,9521 -56633,Cc1cccc2sc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)nc12,0,0.51813066,2792 -56657,CSc1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1,0,0.29672626,9669 -56686,COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1,0,0.26264697,11689 -56695,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccsc1,0,0.13251495,20953 -56733,Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(F)cc1,0,0.4806768,3397 -56738,CC(=O)N1N=C(c2ccc(Br)cc2)OC1(C)CC(=O)Nc1ccccc1,0,0.26244345,11704 -56739,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NCCc1ccccc1,0,0.2545986,12214 -56748,CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccccc3)cc2)cc1,0,0.21569504,15001 -56760,CCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1,0,0.29239044,9868 -56782,O=C(CSc1ncn[nH]1)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.39565673,5595 -56822,COc1ccc(NC(=O)COC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c(OC)c1,0,0.28755236,10133 -56833,COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.20477018,15752 -56847,O=C(/C=C/c1ccc(F)cc1)NCCc1ccc2c(c1)OCCO2,0,0.36054954,6779 -56851,Clc1cccc(Cl)c1CSc1nnc2ccccn12,0,0.28250256,10433 -56852,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C,0,0.18799914,16993 -56853,COc1ccccc1CN(C)C(=O)C1(c2ccc(Cl)cc2)CC1,0,0.25435948,12238 -56870,Cc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3Cl)cc2s1,0,0.6057775,1547 -56884,O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1,0,0.3617516,6735 -56898,CC(NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1,0,0.19543363,16437 -56934,CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1,0,0.40185133,5385 -56936,COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccccc1,0,0.56453806,2054 -56969,O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCCO2,0,0.07509746,23338 -56976,COCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21,0,0.43779707,4396 -56980,O=C(/C=C/c1ccccc1)NCCc1ccc2c(c1)OCCO2,0,0.38224506,6027 -56983,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1,0,0.5585308,2140 -56997,Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12,0,0.5292572,2616 -57013,C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.12030612,21659 -57028,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C(CC)c1ccccc1,0,0.36996552,6453 -57036,COc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,0,0.19509989,16456 -57043,Cn1ccnc1C(=O)c1cccc([N+](=O)[O-])c1,0,0.27711904,10756 -57057,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1,0,0.46242082,3783 -57061,O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl,0,0.06801812,23442 -57111,CC(OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.28922668,10034 -57131,Cc1ccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)cc1,0,0.283634,10382 -57138,COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1,0,0.20672095,15622 -57143,Cc1ccc(-n2nc(CN3CCOCC3)c(-c3ccccc3)c2N)c(C)c1,0,0.5647655,2049 -57155,CCOc1ccccc1N(C(=O)Nc1ccc(Cl)cc1)C1=NCCS1,0,0.4273844,4687 -57158,Cc1ccc(-n2nc(C)c(C3(O)C(=O)N(C)c4ccccc43)c2N)cc1,0,0.73860955,531 -57161,COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)c1,0,0.377671,6165 -57162,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1,0,0.20217338,15938 -57166,O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.19738431,16293 -57176,O=C(COC(=O)CSc1cc(Cl)ccc1Cl)NCc1ccc2c(c1)OCO2,0,0.11875984,21746 -57183,Cc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1,0,0.8290841,195 -57197,CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3F)c2C)c(=O)c2ccc(C)nc21,0,0.35256338,7068 -57235,COc1cc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC,0,0.38085863,6064 -57254,Cc1ccc(C)c(NCCC#N)c1,0,0.28527585,10266 -57301,Cc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.11926289,21715 -57303,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NCCc1ccccc1,0,0.24468774,12932 -57310,COC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,0,0.24078001,13200 -57316,O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1,0,0.11725125,21834 -57330,Cc1c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c(=O)n(-c2ccccc2)n1C,0,0.20254092,15909 -57360,CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1,0,0.3279863,8109 -57365,CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1,0,0.49778593,3115 -57371,CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O,0,0.10908426,22271 -57379,Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])n1,0,0.1119508,22144 -57387,Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc12,0,0.15664732,19291 -57388,O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1,0,0.4633915,3757 -57394,CCCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O,0,0.364535,6639 -57398,CC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,0,0.3153321,8710 -57403,O=C(CSc1nc2ccccc2[nH]1)NC1CCCc2ccccc21,0,0.20092478,16027 -57414,O=C(CSc1nc2ccccc2s1)NC1CCCc2ccccc21,0,0.31792012,8577 -57421,Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1,0,0.4121762,5093 -57424,Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=C(\C#N)C(N)=O,0,0.51421124,2862 -57446,CC(/C=N/NC(=O)CSc1nc(C)cc(C)n1)=C\c1ccccc1,0,0.6874848,794 -57458,COc1cccc(NC(=O)COc2nc3ccccc3nc2C)c1,0,0.47516394,3508 -57463,COC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1,0,0.29124928,9935 -57477,CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21,0,0.4163586,4968 -57480,Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1,0,0.37468803,6280 -57486,O=C(Nc1ccc(OC(F)F)c(Cl)c1)C(c1ccccc1)c1ccccc1,0,0.36928704,6488 -57494,N#Cc1ccc(/C=N/NC(=O)c2ccccc2F)cc1,0,0.6097806,1491 -57505,ClCc1csc(-c2ccc(Cl)cc2)n1,0,0.73876935,530 -57521,CC(=O)N1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,0,0.11201323,22139 -57556,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl,0,0.49763352,3121 -57562,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1,0,0.054864228,23565 -57586,CCCC/C(C)=N/NC(=O)NC1CCCCC1,0,0.40889844,5186 -57601,O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1,0,0.41235545,5090 -57605,COc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)ccc1OCC(=O)Nc1ccc(F)cc1,0,0.49661413,3135 -57610,CCOc1ncccc1C(=O)NCc1ccc(C)cc1,0,0.32196182,8399 -57617,Cc1ccc(OCC(=O)NC2CCCc3ccccc32)c(C)c1,0,0.33129063,7960 -57638,COC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.18983516,16871 -57639,C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccs1,0,0.47078347,3584 -57641,CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2SC)cc1OCC,0,0.21416044,15120 -57652,COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N(C(C)C)C(C)C)cc1Cl,0,0.54577595,2338 -57667,COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1,0,0.23872556,13320 -57686,O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.3032722,9321 -57713,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1C,0,0.5487968,2275 -57730,Cc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1,0,0.29926053,9523 -57737,COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21,0,0.26099202,11790 -57747,CCCCNC(=O)CO/N=C(\C)c1cc2ccccc2o1,0,0.23447931,13635 -57759,Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C,0,0.17992638,17598 -57771,CCNc1nc(Cl)nc(NC(C)C)n1,0,0.2500237,12564 -57813,COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCCN3C(=O)c3cccs3)C2=O)cc1,0,0.43967256,4345 -57825,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccccc3C(C)C)ccc12,0,0.21494508,15063 -57829,Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0,0.3921448,5708 -57835,CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21,0,0.72017187,601 -57867,Cc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1C,0,0.12943645,21132 -57890,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1,0,0.20411003,15806 -57895,CCOc1ncccc1C(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1,0,0.23660034,13460 -57922,CC(C)CNC(=O)NC(=O)COC(=O)c1cc(F)cc(F)c1,0,0.12510586,21394 -57923,Cc1nn(-c2ccccc2)c2c1C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2,0,0.479211,3425 -57929,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)[nH]c2c1,0,0.3882409,5827 -57959,CC(OC(=O)c1nn(C(C)C)c(=O)c2ccccc12)C(=O)Nc1ncc(Cl)cc1Cl,0,0.24484251,12917 -58038,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.07490345,23341 -58040,Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O,0,0.6050714,1555 -58051,Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccc(F)cc1,0,0.32191253,8401 -58054,C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br,0,0.7203685,600 -58094,Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1Cl,0,0.2633072,11647 -58107,Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O,0,0.24681619,12787 -58109,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2)noc1C,0,0.536609,2498 -58122,CC(C)NC(=O)Cn1c(=O)cnc2ccccc21,0,0.119600736,21696 -58148,CN(C)c1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.20252052,15912 -58153,Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)Nc1ccc(OC(F)F)cc1,0,0.47956046,3417 -58159,CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,0,0.12943037,21133 -58193,CCC(C)/C(C)=N/NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1,0,0.43035704,4609 -58216,O=C(COC(=O)c1ccccc1Br)NCCc1ccc(F)cc1,0,0.14962456,19819 -58230,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1OC,0,0.23223545,13787 -58239,O=C(COC(=O)Cc1ccc(Br)cc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.2163841,14958 -58262,O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1c(Cl)cccc1Cl,0,0.39502463,5615 -58281,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccccc1-c1ccccc1,0,0.29193112,9897 -58284,COc1ccc(C)cc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1,0,0.32024732,8479 -58285,O=Nc1ccc(NOC(=O)c2ccccc2)cc1,0,0.30621415,9154 -58298,O=C1CCCC(O)=C1N=Nc1ccc2ncsc2c1,0,0.5211021,2739 -58322,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NNC(=O)C2CC2)c1,0,0.17075974,18251 -58336,COC(=O)CNC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.12269368,21523 -58347,O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC1CCCCC1,0,0.26442716,11566 -58348,COC(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc([N+](=O)[O-])c1,0,0.26493055,11531 -58353,Clc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1,0,0.8364473,181 -58366,O=C(CSc1cnc2ccccc2n1)c1ccc(F)cc1,0,0.21651365,14943 -58377,Cc1c(Cl)cccc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.30932528,9000 -58390,O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cccc(Br)c1,0,0.16979629,18330 -58395,Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1,0,0.21072428,15349 -58415,COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12,0,0.4090132,5185 -58420,CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1,0,0.1016375,22584 -58422,Nc1ccc2oc3ccccc3c2c1,0,0.54037154,2431 -58425,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(F)cc1,1,0.35704473,6897 -58426,O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1,0,0.37623933,6211 -58448,Cc1ccc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]c2c1,0,0.13041852,21087 -58451,CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O,0,0.0812832,23214 -58457,Cc1ccc(CNC(=O)c2ccc(OCC3CCCO3)cc2)cc1,0,0.1926841,16658 -58461,CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.42525485,4741 -58462,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2)C(C)C)c1,0,0.08878348,23003 -58463,CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.33141527,7954 -58471,Cc1ccc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,0,0.13660008,20660 -58495,CNC(=S)Nc1cc(C(F)(F)F)ccc1Cl,0,0.34059757,7561 -58496,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C(C)(C)C)cc1,0,0.3013761,9423 -58497,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.10259877,22550 -58500,CCNC(=S)N/N=C1\CCCCc2ccccc21,0,0.21073084,15348 -58515,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccc(Cl)cc1Cl,0,0.19307335,16630 -58522,O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1,0,0.18346149,17323 -58527,Cc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1,0,0.21381159,15135 -58528,C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,0,0.32519707,8253 -58542,COc1ccccc1CNC(=O)c1ccccc1OCc1ccc(F)cc1,0,0.2640968,11590 -58557,COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.23211746,13793 -58563,CC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCc4ccccc43)CC2)cc1,0,0.18865864,16950 -58572,Cc1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.1374496,20610 -58585,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc[nH]c3=O)c2C)cc1,0,0.27518737,10855 -58611,COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cnc3ccccc32)cc1,0,0.6822168,837 -58620,Cc1cc(Cl)ccc1OC(C)C(=O)NCCc1ccc2c(c1)OCCO2,0,0.32654524,8187 -58649,Cc1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1,0,0.6290838,1300 -58659,Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O,0,0.5311613,2579 -58709,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1,0,0.43660197,4440 -58722,O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)CCC2,0,0.18879767,16941 -58725,COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1,0,0.19915646,16148 -58775,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)n2)n1,0,0.6503733,1106 -58778,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1,0,0.15275416,19587 -58787,C=CCNC(=O)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1,0,0.30311894,9323 -58794,COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21,0,0.32650617,8191 -58796,COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)cc2)c1,0,0.29551992,9721 -58824,OC(CNCc1ccccn1)c1ccccc1,0,0.33023313,8003 -58831,CCCCN(C(=O)c1cc2ccccc2o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.17051025,18273 -58848,CCC(C)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.12076562,21641 -58887,COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)c1ccc[nH]1,0,0.09811533,22716 -58891,CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C,0,0.39084187,5743 -58901,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.404757,5308 -58914,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1,0,0.090756424,22948 -58916,Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc(Cl)c(Cl)c1,0,0.6323884,1272 -58931,Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1C(F)(F)F,0,0.1705161,18271 -58974,Cn1cccc1CC(=O)NNC(=O)Nc1ccc(F)cc1,0,0.24042553,13229 -58991,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)s1,0,0.30338764,9307 -59000,O=C(COc1ccc2c(c1)CCC2)NCc1ccc(Cl)cc1,0,0.35231966,7077 -59006,CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O,0,0.44280675,4257 -59007,Cc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,0,0.29751623,9627 -59008,CC(=O)c1ccc(NC(=S)N2CC(C)CC(C)C2)cc1,0,0.171094,18221 -59031,Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1,0,0.45023122,4077 -59063,O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.21957976,14700 -59067,Cc1cccc(C)c1NC(=O)CN(C)c1ccc(C(F)(F)F)cn1,1,0.3102871,8955 -59069,CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1,0,0.26017547,11841 -59075,CC(=O)Nc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1,0,0.571528,1964 -59077,Fc1ccccc1-c1csc(=Nc2cccnc2)n1CCCn1ccnc1,0,0.37718976,6177 -59081,O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1,0,0.25772727,12009 -59083,CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)ccc1C,0,0.2790324,10641 -59093,COc1ccc(COc2ccccc2C(=O)NCc2ccccc2)cc1F,0,0.35996825,6799 -59099,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc[nH]2)C(C)C)cc1,0,0.07738495,23300 -59102,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1,0,0.29446468,9772 -59105,Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1,0,0.22462991,14330 -59122,COc1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCC(C(N)=O)CC4)c23)cc1OC,0,0.69974667,724 -59123,CSCc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.1749905,17978 -59136,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.07929439,23251 -59165,COc1ccccc1/C=C/C(=O)OCC(=O)NCc1ccco1,0,0.19093958,16778 -59172,Oc1cccc(NC(=S)Nc2ccc(SC(F)F)cc2)c1,0,0.33310792,7884 -59188,CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2,0,0.11741992,21823 -59189,S=c1[nH]cc(-c2ccccc2)n1-c1ccccc1Cl,0,0.4483978,4120 -59197,CC(C)CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1,0,0.20474881,15753 -59212,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)cc(Cl)c1,0,0.4579058,3885 -59246,COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)CC2,0,0.53122705,2577 -59248,CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1CC,0,0.23380153,13677 -59260,O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1cccs1,0,0.38627508,5903 -59261,O=C(CSc1nc2cc(Cl)ccc2s1)NC1CCCc2ccccc21,0,0.3095394,8993 -59262,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1,0,0.23577188,13532 -59274,CC(C)OCCCNCC(O)c1ccccc1,0,0.25436583,12237 -59287,Cc1ccc(NNC(=S)Nc2ccc(C(C)C)cc2)c(C)c1,0,0.5199763,2755 -59289,Cc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccs2)cc1,0,0.26706895,11379 -59306,N#CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1,0,0.43622229,4450 -59307,Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.6323727,1273 -59327,C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21,0,0.25730693,12039 -59335,Cc1nn(-c2ccccn2)c2c1C(c1c(F)cccc1Cl)C1=C(N2)c2ccccc2C1=O,0,0.674385,891 -59342,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0,0.13400966,20856 -59348,CCc1ccc(OCC(=O)N/N=C(\C)c2ccccc2OC(F)F)cc1,0,0.50762755,2959 -59360,CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(N)n(Cc2ccccc2)c1=O,0,0.18856323,16956 -59373,CC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O,0,0.4007886,5421 -59392,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1,0,0.5660944,2034 -59444,N#C/C(=C\c1ccccc1)C(=O)N(c1ccccn1)C1CCCCC1,0,0.4422258,4277 -59452,Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2,0,0.59144866,1721 -59456,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(C)CC1,0,0.3026819,9347 -59481,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.4920485,3219 -59485,COc1ccc(NS(=O)(=O)c2cccc(N3CC(O)=C(c4ccccc4)C3=N)c2)cc1,0,0.45068195,4068 -59486,Cc1ccc(S(=O)(=O)NNC(=O)c2cccs2)c(C)c1,0,0.28290528,10413 -59489,COc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1,0,0.31990683,8498 -59510,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2nc[nH]c2c1,0,0.47534132,3506 -59512,Cc1ccc(/C=C/C(=O)Nc2nccs2)o1,0,0.6388721,1207 -59553,CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.32714695,8153 -59564,COC(=O)Cc1csc(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)n1,0,0.42938563,4633 -59584,CCc1cc(SC#N)cc(CC)c1NC(=O)CCl,1,0.87018466,105 -59597,Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(F)cc2)o1,0,0.6574435,1053 -59614,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1,0,0.097343795,22742 -59626,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2ccc(Cl)cc2)cc1,0,0.18121806,17502 -59630,CCNC(=S)N/N=C(\C)c1ccc(Cl)s1,0,0.31718016,8618 -59636,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)c1,1,0.5780752,1886 -59647,Cc1cccc(C)c1NC(=S)/C(=C(\[O-])c1cccs1)[n+]1ccccc1,0,0.34224752,7480 -59672,Cc1ccc(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1,0,0.43077958,4598 -59686,COc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.46605512,3697 -59698,O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1,0,0.074871294,23343 -59712,Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl,0,0.218848,14759 -59738,COCCN(Cc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,0,0.32206893,8389 -59747,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.25307003,12328 -59757,CC(=O)c1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1,0,0.32720026,8152 -59760,Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)cc1,0,0.06493528,23472 -59772,CCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.19619873,16375 -59774,COC(=O)c1ccc(CC(=O)c2nc3ccccc3s2)cc1,0,0.35972926,6809 -59788,Cc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-],0,0.22636274,14224 -59814,CCCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.17073674,18254 -59921,CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.53015125,2599 -59941,CCCCN1C(=O)CCC(C(=O)O)C1c1ccc(OC)cc1,0,0.15972015,19036 -59954,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1,0,0.18076754,17536 -59982,CCOC(=O)Cc1csc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1,0,0.26063982,11810 -60023,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1,0,0.17931664,17633 -60057,Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1,0,0.21663854,14927 -60081,Cc1cc(C)cc(C(=O)N2CC(C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.34756714,7285 -60093,CC1CN(C(=O)c2ccccc2)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1,0,0.31023538,8959 -60110,Cc1ccc(C(=O)N2CC(C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.34229448,7478 -60182,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2cccs2)c1,0,0.5272392,2649 -60206,COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1,0,0.44572183,4186 -60220,COc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1,0,0.2849324,10292 -60229,CCOC(=O)c1sc2ncc(C(=O)c3cc(F)ccc3O)cc2c1C,0,0.6386929,1209 -60243,O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16724372,18508 -60245,CC(=O)Nc1ccc(S(=O)(=O)N=S(C)(C)=O)cc1,0,0.2324116,13775 -60247,Cc1cnc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cn1,0,0.33409667,7836 -60249,CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.11694635,21854 -60250,COc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1OC,0,0.74203897,511 -60270,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Cl)cc1,0,0.3545052,6996 -60275,O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1,0,0.33074495,7982 -60281,Cc1cc(=O)[nH]c(NN=C(CC(C)C)CC(C)C)n1,0,0.38857922,5816 -60285,Cc1cc(C)cc(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.2915048,9923 -60311,CC1C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(C)(C)C1,0,0.33745775,7690 -60316,COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1,0,0.26432946,11571 -60355,O=C(CSc1nc2ccc(Cl)cc2[nH]1)NCCc1ccccc1,0,0.12832533,21195 -60376,CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccccc1Cl,0,0.16475348,18683 -60380,CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2s1,0,0.5743135,1930 -60395,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1,0,0.14343224,20213 -60397,CN(CCC#N)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.17129064,18212 -60409,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O,0,0.11839824,21765 -60413,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1,0,0.5326358,2555 -60424,Cc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1,0,0.40044543,5429 -60426,CCCCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21,0,0.40135297,5403 -60431,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)c2ccccc2)cc1,0,0.2071426,15589 -60474,CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1,0,0.41317078,5066 -60488,CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.20052512,16062 -60494,Cc1cc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Cl,0,0.20213185,15943 -60499,O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.3712581,6411 -60503,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,0,0.37639976,6208 -60505,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C1CC1,0,0.1144733,21977 -60508,C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1,0,0.40178797,5387 -60608,COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1,1,0.67235625,907 -60612,CC(C)CCn1c(O)c(N=NC(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc21,0,0.4450343,4200 -60614,Nc1ccccc1S(=O)(=O)NC1=NCCCCC1,0,0.18897052,16927 -60627,COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.13494241,20786 -60678,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.5345638,2535 -60692,NS(=O)(=O)c1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.24740827,12744 -60703,COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1,0,0.34827173,7251 -60736,CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2N2CCOCC2)cc1,0,0.4156294,4995 -60741,CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1,0,0.82692295,203 -60745,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC)cc1,0,0.31038082,8947 -60749,COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.27597332,10815 -60755,O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl,0,0.24887958,12640 -60759,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1,0,0.3283835,8094 -60768,NS(=O)(=O)c1cccc(NC(=O)CCSc2ccccc2Cl)c1,0,0.263861,11605 -60775,CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.077851795,23288 -60790,O=C(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.34576857,7338 -60792,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1,0,0.27518737,10856 -60813,CN(CC(=O)OCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.19553004,16427 -60815,Cc1cc(Br)c(NC(=O)CCl)c(Br)c1,0,0.7239099,583 -60828,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccccc1,0,0.18749274,17040 -60831,CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,0,0.19385627,16557 -60848,COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NC3CC3)c(Cl)cc2Cl)cc1Cl,0,0.3544461,7000 -60876,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,0,0.459047,3869 -60893,COc1ccc(C(=O)n2nc(-c3ccc(OC)cc3)nc2N)cc1,0,0.28956762,10018 -60895,Cn1cccc1/C=N/NC(=O)c1ccc(OC(F)(F)C(F)F)cc1,0,0.35661575,6921 -60928,Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)o1,0,0.38961512,5787 -60960,Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1C,0,0.15147306,19688 -60980,Cc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)NCC2CCCO2)cc1,0,0.3551285,6965 -61020,O=C(NCc1ccccc1Cl)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.20706952,15594 -61034,COC(=O)C1(C)CCc2cc(OC)ccc2C1=O,0,0.313947,8794 -61038,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(Cl)c2)cc1,0,0.3715959,6400 -61052,CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1,1,0.89328235,72 -61053,COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)c3ccc4c(c3)OCCO4)c(C)n2n1,0,0.28240556,10437 -61092,COC(=O)NNC(=O)Cc1cccc2ccccc12,0,0.22461407,14333 -61124,COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1,0,0.12524997,21386 -61143,COc1cc(OC)c2c(OC)cccc2n1,0,0.43490097,4480 -61155,CCOc1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1,0,0.24534418,12879 -61156,CCCCCC(=O)Nc1ccccc1N1CCOCC1,0,0.25838494,11967 -61175,CCO/N=C(\C)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O,0,0.40418994,5320 -61180,CN(C)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,0,0.28496587,10287 -61197,CC/C(=N/O)c1cnnc(SC)n1,0,0.18552248,17189 -61199,O=C(NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-],0,0.3273439,8141 -61223,CCC(SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.23364118,13694 -61227,CCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.7503972,473 -61232,COC(=O)NNC(=O)COc1ccc2ccccc2c1Br,0,0.30453256,9251 -61237,COc1ccc(-c2[nH]nc3c2C2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1OC,0,0.1732461,18101 -61303,Cc1cc(=O)oc2ccc(OC(C)C(=O)O)cc12,0,0.28909382,10045 -61309,CC(Nc1ncccc1C#N)c1ccc(Br)cc1,0,0.3896088,5788 -61319,Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1,0,0.5325297,2558 -61321,COc1cc(C=Nc2cccc([N+](=O)[O-])c2C)ccc1OC(C)=O,0,0.70631033,672 -61337,CCOC(=O)C1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.21616139,14973 -61342,CCOc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1,0,0.68018794,852 -61356,CCc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,0,0.5051466,2996 -61361,COC(=O)[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C)C(=O)OC,0,0.29955775,9502 -61372,COc1ccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)cc1,0,0.71735865,620 -61379,COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1,0,0.4449179,4206 -61394,COc1ccccc1-n1c(CCn2nc(C)c(Br)c2C)n[nH]c1=S,0,0.32388416,8309 -61402,CN(C)C(=O)c1c([N+](=O)[O-])ncn1C,0,0.39826486,5490 -61417,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)n(C)n1,0,0.47756785,3462 -61433,Cc1nn(C)c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1Cl,0,0.67392004,898 -61456,CCc1c(-c2n[nH]c(=S)n2Cc2ccccc2)csc1C,0,0.30806464,9059 -61459,Cc1ccsc1C1Nc2ccccc2C(=O)N1O,1,0.49500382,3161 -61468,COC(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)CC1,0,0.3294272,8043 -61498,CCCCNC(=O)CCCCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.23269732,13756 -61540,N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2,0,0.38783488,5848 -61550,Cc1ccc(C2SCC(C(=O)O)N2C(=O)c2ccc(F)cc2)cc1,0,0.2277872,14121 -61557,CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(CC)c(C#N)c(=O)n12,0,0.4778028,3455 -61576,COc1cccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)c1,0,0.5458029,2337 -61585,CCCOc1ccc([N+](=O)[O-])c(N)c1,0,0.33909133,7623 -61586,CCCCN(C)c1ccc([N+](=O)[O-])cc1,0,0.27578786,10823 -61603,CCc1cccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1,0,0.36551625,6604 -61604,CCOC1CC(C)(C)NC(=S)N1,0,0.28187978,10479 -61615,COc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12,0,0.5216016,2733 -61619,O=[N+]([O-])c1ccc(NC2CCCC2)cc1,0,0.31331134,8817 -61622,Cc1nc(Oc2ccccc2)c2ccccc2n1,0,0.6010515,1596 -61635,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,0,0.468563,3640 -61640,O=C(Nc1cc(F)cc(F)c1)c1sc(Cl)nc1-c1ccccc1,0,0.6176523,1413 -61644,CN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,0,0.5111487,2905 -61657,Cc1ccc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)cc1,0,0.37087053,6423 -61695,Cc1ccc(NC(=O)c2sc(Cl)nc2C)c(C)c1,0,0.4890005,3284 -61698,CC(C)CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.17863391,17700 -61741,CCOC(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)nn1C,0,0.21325378,15177 -61751,CCOc1cc(CNc2ccc(N3CCCCC3)cc2)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.31456935,8749 -61752,CC(C)NC(=O)c1nn(C)c2ccccc12,0,0.24454124,12948 -61755,CC1=CCC2([N+](=O)[O-])CN(CC(=O)O)CC1([N+](=O)[O-])C2,0,0.27662545,10779 -61764,COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC,0,0.45005116,4083 -61796,COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1,0,0.2656638,11483 -61806,N#Cc1ccc(-c2ccccc2)nc1SCCN1CCOCC1,0,0.38789755,5844 -61818,O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1c[nH]c2ccccc12,0,0.45337692,3993 -61839,CCCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.15109655,19720 -61857,Nc1ccc2c(c1)C(=O)Cc1ccccc1S2,0,0.5260315,2666 -61859,CCOc1ccc([N+](=O)[O-])c(N)c1,0,0.3569798,6901 -61865,COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccccc2F)CC1,0,0.34033754,7571 -61880,Oc1ccc(Cl)cc1C=NCCc1ccccc1,0,0.552708,2217 -61890,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1,0,0.51793134,2797 -61892,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.33342668,7869 -61904,CCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1,0,0.46950066,3616 -61905,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,1,0.102919996,22538 -61939,CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1,0,0.20765744,15552 -61944,CCCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2,0,0.3447269,7390 -61958,CCCc1cc(C(=O)NNC(=S)Nc2cccc(C)c2)cs1,0,0.306121,9161 -61962,COc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1,0,0.31556606,8701 -61966,Nc1ccc2c(c1)CC(=O)c1ccccc1S2,0,0.58870906,1756 -61993,COc1cc(/C=N\NC(=O)c2nonc2N)c(OC)cc1Br,1,0.79336256,294 -61997,CC(C)(C)C1CCC(=NNC(=O)c2ccc(Br)o2)CC1,0,0.2902722,9982 -62008,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccn1,0,0.173475,18083 -62010,CCN(CC)C(=S)SCc1cc([N+](=O)[O-])ccc1OC,0,0.3399521,7584 -62014,Cc1nnn(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)n1,0,0.17751066,17782 -62017,CC1(C(=O)N2CCOCC2)CC1(Cl)Cl,0,0.1539074,19517 -62037,CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1,0,0.5613419,2092 -62055,CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)cc12,0,0.5293239,2614 -62059,C=CCNC(=O)CC(=O)N/N=C/c1cccc(C)c1,0,0.27549404,10839 -62063,CN(C)Cc1ccccc1Sc1ccc(Br)cc1,0,0.37187162,6389 -62066,Cc1nn(C)cc1/C=C(/C#N)C(N)=O,0,0.31032103,8953 -62077,CCCCOC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,0,0.21000464,15399 -62078,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1Cl,0,0.3973531,5522 -62084,CN(C)c1ccc(/C=N\Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.79162866,299 -62099,O=C(N/N=C/c1ccco1)C1CC1,0,0.52719355,2651 -62102,Cc1ccc(C)c(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1,0,0.4708141,3582 -62105,C=CCNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1,0,0.2684304,11298 -62145,COC(=O)c1ccccc1NC(=O)CCc1ccccc1,0,0.20203565,15953 -62155,Fc1cccc(C2NN=C(c3ccccc3)S2)c1,0,0.38899067,5804 -62171,O=C(NC1CONC1=O)OCC(Cl)(Cl)Cl,0,0.2631218,11664 -62173,C[C@]1(C(=O)O)Cc2oncc2C[C@@H]1C(=O)O,0,0.1998148,16105 -62178,Cc1ccsc1-c1n[nH]c(=S)n1CC(C)C,0,0.21826762,14799 -62180,CCC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1,0,0.41464835,5026 -62192,COC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2)nc1C,0,0.40839317,5199 -62208,COc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1,0,0.4125456,5086 -62251,Cc1cccnc1NC(=O)C1c2ccccc2Oc2ccccc21,0,0.42615652,4717 -62275,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.39065394,5749 -62310,CCc1ccc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1,0,0.31417772,8775 -62322,CCOC(=O)C(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,0,0.16625462,18571 -62323,CCCC(=Nc1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.46462482,3724 -62326,CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,0,0.13963011,20465 -62342,COc1ccc(NC(=S)NNC(=O)c2nnn(-c3ccccc3)c2C)cc1,1,0.38998622,5779 -62349,CCOc1ccc(Cl)cc1/C=N/NC(=O)CNC(=O)c1ccccc1,0,0.49303293,3199 -62393,CCC(C)(C)NC(=O)c1ccc(Br)o1,0,0.1709196,18237 -62399,COc1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)o1,0,0.24605648,12839 -62417,COC(=O)C1NN=C(C(=O)c2ccc(Br)cc2)C1c1cccc(Br)c1,0,0.4185576,4905 -62428,Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1,0,0.31632233,8658 -62468,CCOC(=O)C(=Nc1ccc(Cl)cc1)NO,0,0.29598713,9699 -62485,Cc1cccc(OCC(=O)N2CCOCC2)c1,0,0.12015854,21667 -62497,C/C=C/c1ccc(OCCN2CCc3ccccc3C2)c(OC)c1,0,0.45961842,3856 -62516,O=C(NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)Nc1ccccc1,0,0.213617,15151 -62522,CCCCNC(=O)Nc1ccccc1Br,0,0.22555585,14273 -62527,COCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl,0,0.20341459,15845 -62565,Cc1nc(Cl)sc1C(=O)Nc1ccc(Cl)cc1,0,0.4116777,5109 -62574,Cc1cc(C)c2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1,0,0.1408637,20382 -62578,CCC(=O)CCC(=O)c1ccc2ccccc2c1,0,0.25003245,12562 -62587,O=C(NCCCO)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1,0,0.099707305,22646 -62596,C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.17916454,17648 -62601,COc1ccc(/C=N/NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1,0,0.63987297,1195 -62609,Cc1ccccc1CSCC(=O)NCc1ccco1,0,0.11024227,22214 -62612,Nc1ncc(Br)cc1N=Cc1ccccc1,0,0.56340575,2067 -62632,COc1ccc(N2C(=O)/C(=C/c3cccs3)NC2=S)cc1,0,0.6062163,1539 -62639,CCOc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1,0,0.70718443,667 -62651,Cc1cc(C)n2cc(COc3ccccc3)nc2n1,0,0.24166773,13137 -62673,Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1,0,0.4889408,3286 -62706,O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.17828582,17728 -62740,CSC(=N/N=C(\N)c1cnccn1)SC,0,0.4181667,4916 -62768,Cc1nc2[nH]c(=S)n(C)c(=O)c2nc1C,1,0.50048894,3068 -62780,Cn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.27879605,10660 -62801,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,0,0.20502265,15733 -62809,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1cccs1,0,0.2837366,10377 -62832,Cc1cccc(C(=O)c2cccc(C)c2)c1,0,0.424529,4760 -62851,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,0,0.31576005,8688 -62862,Cc1nn(C)c(C)c1C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.44642395,4167 -62880,CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0,0.2777348,10720 -62884,C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br,1,0.52561814,2675 -62895,CCNC(=S)NNC(=O)c1cc(Br)cs1,1,0.2071294,15590 -62911,Cn1ncc(Br)c1C(=O)NC1C2CC3CC(C2)CC1C3,0,0.26567975,11480 -62931,CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1,0,0.69108707,774 -62936,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.4220966,4819 -62999,O=C(Nc1ccccc1)c1ccsc1,0,0.29247773,9864 -63022,CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)c1,0,0.31476262,8739 -63023,CC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.36268222,6702 -63027,CC(C)=NNc1nc(-c2ccccc2)cs1,0,0.38754484,5854 -63032,Cc1cccc(OP(=O)(Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2cccc(C)c2)c1,0,0.3426531,7465 -63056,Cc1ccccc1CNC(=O)/C=C\C(=O)O,0,0.07654522,23318 -63113,CCn1nc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,0,0.227853,14114 -63126,Cc1nn(C)c(C)c1CN(C)C(=O)C1(C)CC1(Br)Br,0,0.12843886,21190 -63128,Cc1cc(C(=O)N/N=C/c2c(C)n(C)c3ccccc23)n[nH]1,0,0.64997417,1110 -63173,COc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1OC,0,0.44341427,4236 -63179,Cc1n[nH]c(=S)n1/N=C/c1ccccc1,0,0.15574662,19361 -63185,Cc1cccc(OC(C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,0,0.15896629,19094 -63191,CCOc1cc(C2NN=C(c3ccc(C)cc3)S2)ccc1O,0,0.47765642,3458 -63194,COc1ccc(Br)cc1CNc1ccc(S(N)(=O)=O)cc1,0,0.4033578,5340 -63233,CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.37209436,6378 -63241,CNS(=O)(=O)c1ccc(C)c(S(=O)(=O)NC)c1,0,0.1838797,17291 -63245,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,0,0.23041244,13924 -63287,CNS(=O)(=O)c1cc(NC(C)=O)c(C)cc1C,0,0.22073987,14596 -63303,CCN(CC)CCn1c(/N=C/c2cc(Br)ccc2O)nc2ccccc21,0,0.77810985,351 -63308,COc1ccc(CCC(=O)OCC(=O)c2ccc(C)cc2)cc1,0,0.20392515,15817 -63318,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1,0,0.2298613,13966 -63327,CCNC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.3096145,8989 -63332,COc1ccccc1NC(=S)NC(=O)C1CC1,0,0.33358663,7861 -63348,CC(=O)Nc1nc(C(F)(F)F)cs1,0,0.24674135,12797 -63364,C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(Br)c1,0,0.41804582,4920 -63368,Cc1[nH]ncc1N=Cc1ccc([N+](=O)[O-])cc1,0,0.6714056,916 -63371,C=CCNC(=S)NNC(=O)CSc1nc2ccccc2s1,0,0.24096568,13189 -63374,O=C(N/N=C/c1ccccc1F)c1ccc(COc2ccccc2Cl)o1,0,0.753026,463 -63387,CC(=O)Nc1cccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)c1,0,0.39926505,5464 -63388,O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,0,0.357942,6866 -63394,Cc1ccc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)o1,0,0.4518206,4038 -63400,C/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,1,0.63412267,1254 -63418,CC(C)C(=O)Nc1ccc(C(=O)N/N=C/C2CC3C=CC2C3)cc1,0,0.20485617,15746 -63419,CC/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1,0,0.5523823,2220 -63423,CC(C)CNC(=O)C(=O)NN=C1CCCCCC1,0,0.22044404,14624 -63425,O=[N+]([O-])C(=C1Nc2ccccc2N1)/C(Cl)=C(/Cl)Br,0,0.40130076,5405 -63430,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1,0,0.46531615,3715 -63431,Nc1ccnc(Oc2ccc(F)cc2)c1,0,0.41777626,4926 -63442,C[C@@H](O)c1nc2ccccc2n1N,0,0.2900261,9988 -63444,Cc1oc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1Br,0,0.42122275,4834 -63458,Cc1nn(C)c(C(=O)N/N=C/c2ccc(Br)cc2)c1Cl,0,0.67798036,869 -63461,Cc1ccc(Nc2ncccc2C(N)=O)cc1[N+](=O)[O-],0,0.4674561,3662 -63465,C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F,0,0.5211212,2738 -63466,Nc1ncnc(N2CCOCC2)c1N,1,0.21612452,14978 -63490,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1,0,0.2903711,9974 -63494,CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1,0,0.5102178,2921 -63512,CCc1ccccc1N/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F,0,0.32251638,8367 -63529,CCn1c(C)nc([N+](=O)[O-])c1Sc1ccc(F)cc1,0,0.51229715,2892 -63533,Clc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,0,0.41252518,5088 -63544,COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)cc1,0,0.43739444,4408 -63545,NS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1,0,0.2434793,13019 -63558,CCOC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1,0,0.30017757,9474 -63559,C=CCSC1=NC(=O)/C(=C/c2cccs2)S1,0,0.2773865,10742 -63572,Cc1ccsc1/C=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.41295916,5072 -63574,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1,0,0.3959723,5579 -63604,CCSc1cc(N2CCCC2)nc(-c2cccc(C)c2)n1,0,0.43782666,4395 -63624,COc1cc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc(OC)c1O,0,0.7153554,630 -63641,CCc1cccc(NC(=O)CCC(=O)O)c1,0,0.12720677,21269 -63658,CC1=C(C)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)C(C(=O)O)C1,0,0.262735,11683 -63665,CC(C)(C)c1ccc(CS(=O)CC(O)CO)cc1,0,0.33749145,7687 -63692,Cc1c(N=Cc2ccc(O)c(Br)c2)cccc1[N+](=O)[O-],0,0.5618308,2087 -63705,Cc1ccc(O)c(N=Cc2ccc(C)s2)c1,0,0.6275155,1314 -63708,Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1,0,0.6185683,1399 -63723,CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1,0,0.6773834,872 -63752,Cc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1,0,0.49777246,3116 -63771,Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1,0,0.2936664,9816 -63782,CN(C)CCNC(=S)Nc1ccc(Br)cc1,0,0.34488776,7384 -63784,Cc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.23464194,13629 -63806,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)c(F)cc1Cl,0,0.46173066,3802 -63843,Cc1cccc(NC(=S)NCCC(C)C)c1,0,0.24323492,13033 -63861,O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.3293972,8045 -63872,COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1OC,0,0.35689875,6906 -63884,COc1ccccc1OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1,0,0.08365373,23152 -63886,C=CCNCCOc1cccc(Br)c1,0,0.38554308,5924 -63897,Cc1cc(Cl)c(OCCCCN2CCOCC2)c(Br)c1,0,0.27778375,10717 -63903,CCC(C)c1ccccc1OCCCCN1CCCC1,0,0.32893565,8061 -63906,COc1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1,0,0.32045716,8461 -63916,COc1cc(NC(=S)NCCCN2CCOCC2)cc(OC)c1,0,0.20961618,15418 -63918,Cc1c(Cl)cccc1NC(=S)N1CCOCC1,0,0.1272606,21262 -63930,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(C)c1,0,0.289782,10003 -63953,O=C(NCCCO)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1,0,0.099707305,22647 -63955,COc1ccc(NC(=S)N2CCOCC2)c(OC)c1,0,0.08687613,23063 -63957,Cc1cc(C)cc(NC(=S)NCCSc2ccc(Cl)cc2)c1,0,0.3203544,8471 -63958,CNC(=S)NCCC(c1ccccc1)c1ccccc1,0,0.48179916,3383 -63959,Cc1c(Cl)cccc1NC(=S)NCc1cccs1,0,0.3410622,7541 -63987,CCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.34859255,7233 -63996,CC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,0,0.43721062,4414 -64011,S=C(NCc1ccncc1)Nc1cccc(Cl)c1,0,0.26376027,11616 -64024,CCc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1,0,0.37730417,6172 -64026,COc1ccc(NC(=S)SC)cc1OC,0,0.2327248,13754 -64069,CCOc1ccc(C(=O)Nc2ccccc2CC)cc1[N+](=O)[O-],0,0.3830077,6008 -64107,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1,0,0.2822433,10453 -64115,CCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1,0,0.25391302,12269 -64128,O=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12,0,0.64043546,1188 -64129,CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1,0,0.3108249,8924 -64150,Cc1cc(C(C)(C)C)ccc1OCCOCCN1CCCC1,0,0.18712729,17066 -64162,CCCCC1(CC(=O)OCC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0,0.2733909,10965 -64170,Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1,0,0.5854322,1792 -64184,S=C(NCCN1CCOCC1)Nc1ccccc1Cl,0,0.26621473,11435 -64187,CCNC(=O)/C(=C\c1ccccc1)NC(=O)/C=C/c1ccccc1,0,0.24123608,13164 -64210,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,0,0.20162195,15977 -64238,CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3F)n2)cc1,0,0.20629017,15657 -64250,COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12,1,0.579026,1878 -64264,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1N1CCOCC1,0,0.6590667,1039 -64268,CC(C)CCNC(=S)Nc1ccccn1,0,0.2918822,9900 -64282,O=C(/C=C/c1c(F)cccc1Cl)Nc1ccncc1,0,0.42896032,4639 -64284,CC(=O)Nc1ccc(N/C(C)=C/C(=O)c2cccnc2)cc1,0,0.32947594,8041 -64296,CCc1ccc(OCC(=O)NC(C)(C)C)cc1,0,0.18511422,17215 -64310,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CC(C)(C)CC2=O,0,0.17118865,18217 -64333,CCNC(=S)NCc1ccc(F)cc1,0,0.30278257,9340 -64335,Fc1cccc(NC(=S)NCc2cccnc2)c1,0,0.18028209,17573 -64337,Cc1cc(Cl)ccc1NC(=S)NCC(C)C,0,0.24563983,12864 -64340,O=C(CNC(=O)C1CCCCC1)Nc1ccccc1Cl,0,0.19133468,16752 -64342,Cc1cc(C)cc(NC(=S)NCc2cccnc2)c1,0,0.2669786,11388 -64347,Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O,0,0.33605227,7747 -64360,Cc1ccccc1C(=O)NC(=S)NCCc1ccccc1,0,0.36965403,6470 -64388,CSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1,0,0.1550844,19416 -64399,Cc1cc(NC(=O)/C=C/c2ccc(Br)cc2)no1,1,0.585035,1799 -64408,O=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1,0,0.27894422,10645 -64415,CC(=O)N1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,0,0.29078197,9957 -64417,CC(C)(C)c1ccc(OCCNC(=O)Cc2ccc(F)cc2)cc1,0,0.28777853,10124 -64418,CCNC(=S)Nc1ccc(Cl)cc1Cl,0,0.33589658,7755 -64441,Cc1cc(C)cc(NC(=S)N2CCN(CCO)CC2)c1,0,0.25185552,12414 -64445,O=C(NC(=S)NCC1CCCO1)c1ccc([N+](=O)[O-])cc1,0,0.20306975,15869 -64459,O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1,0,0.6327722,1265 -64460,S=C(Nc1ccc(Cl)cc1)N1CCCC1,0,0.29829118,9584 -64462,COC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,0,0.46023503,3838 -64464,S=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1,0,0.2597907,11876 -64469,COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1,0,0.44853547,4112 -64473,COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1,0,0.31198734,8875 -64478,COc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,0,0.29931065,9516 -64491,CCN(CC)C(=S)Nc1ccc([N+](=O)[O-])cc1,0,0.34303865,7444 -64500,CCOP(=O)(OCC)C(Nc1ccccc1)c1cc(OC)ccc1OC,0,0.36521155,6612 -64509,CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1,0,0.46698675,3676 -64513,CCc1cc(=O)oc2cc3occ(C)c3cc12,0,0.5409977,2423 -64518,COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc(C)c1,0,0.57183725,1955 -64548,COc1ccc(N2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)cc1,0,0.21948084,14707 -64581,COC(=O)c1sccc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.34948042,7193 -64585,Cc1cc(Cl)ccc1OCC(=O)NCCCn1ccnc1,0,0.1876296,17021 -64649,C=CCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.30277368,9342 -64659,COCc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1,0,0.25997123,11865 -64677,CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(C)cc2)ccc1C,0,0.26516682,11521 -64730,CC(C)(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,0,0.43745157,4405 -64731,CCc1cc(=O)oc2cc(OCC=C(C)C)ccc12,0,0.40817553,5202 -64736,COC(=O)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.20795973,15526 -64742,Cc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0,0.29861647,9568 -64760,O=C(/C=C/c1ccc(F)cc1)NCc1cccs1,0,0.23246543,13774 -64761,O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,0,0.38705117,5869 -64765,CCOc1ccccc1N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1,0,0.42145523,4829 -64777,O=C(c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.45769733,3889 -64781,CCCCNC(=O)C(Sc1ccccc1)c1ccccc1,0,0.25202307,12406 -64791,COCCNC(=O)Cc1ccc(F)cc1,0,0.19823767,16223 -64818,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(N)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.23743907,13401 -64820,CS(=O)(=O)N(CC(=O)N1CCCCC1)Cc1ccc(Cl)cc1,0,0.14470051,20137 -64833,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,0,0.1893677,16903 -64838,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)cc1,0,0.18818486,16985 -64841,COc1ccc(-c2cc(C)nc(SCc3cccc(C(=O)O)c3)n2)cc1,0,0.35813928,6857 -64856,CC(=O)C1C(c2cccc([N+](=O)[O-])c2)C2C(C)=NN=C2CC1(C)O,0,0.40648428,5254 -64865,Cc1ccc(COc2ccc(/C=N/O)cc2)cc1,0,0.5358814,2509 -64879,O/N=C/c1ccc(OCc2ccccc2F)c(Cl)c1,0,0.56175435,2089 -64903,COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F,0,0.6078441,1518 -64923,Cc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1,0,0.41385153,5046 -64941,CCCOc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C,0,0.26302284,11670 -64943,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,0,0.74821687,480 -64945,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18493669,17219 -64953,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC1=CCCCC1)S(C)(=O)=O,0,0.1394751,20479 -64957,COc1ccc([N+](=O)[O-])cc1N1C(=O)c2cccc3cccc(c23)C1=O,0,0.8075246,250 -64961,Cc1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1,0,0.284237,10343 -64995,CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2C)cc1Cl,0,0.29172048,9911 -65011,CCCCOCCCNC(=O)CC(C)c1ccccc1,0,0.12590165,21342 -65030,CC(C)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1,0,0.6061744,1540 -65034,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.46110132,3816 -65056,CCNS(=O)(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.28509632,10280 -65068,CC(=O)CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.17536661,17950 -65071,CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1C)C(N)=O,0,0.1432612,20228 -65088,O=C(c1ccc(F)cc1)N1CCN=C1c1ccccc1,1,0.27120322,11126 -65120,COc1ccc(-c2cn3cccc(C)c3n2)cc1Br,0,0.55194515,2229 -65136,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1,0,0.30444443,9258 -65156,COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1,0,0.3202239,8481 -65184,O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1,0,0.24971607,12587 -65201,COc1ccc(OC)c(NC(=O)C(=O)NCCC2=CCCCC2)c1,0,0.15564755,19375 -65203,COc1cc(C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC,0,0.33482116,7799 -65205,Cc1nnc(NC(=O)/C=C/c2ccco2)s1,0,0.5417446,2404 -65222,O=C1CC(N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.47438872,3522 -65224,COc1ccc(CC(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.23651889,13465 -65234,COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)C(c3ccc(F)cc3)C1CC2,0,0.5315413,2572 -65254,COc1cc(/C=C/C(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.46974212,3611 -65261,O=[N+]([O-])c1ccc(COc2ccccc2/C=N/O)cc1,0,0.57953906,1867 -65288,COc1ccc(/C=C/C(=O)NCCOc2ccccc2OC)cc1,0,0.39060503,5752 -65303,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1,0,0.21061394,15354 -65366,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCCCC(=O)O,0,0.15256642,19599 -65370,CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1,0,0.20985115,15408 -65386,COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21,0,0.31151876,8896 -65388,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1,0,0.21061394,15355 -65395,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1,0,0.10785469,22320 -65406,CC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1,0,0.28398827,10357 -65407,CC(Cc1ccccc1)C(=O)NCc1ccncc1,0,0.16803662,18448 -65409,CC(O)Cc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.12703164,21280 -65415,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(c1ccccc1)c1ccccc1,0,0.1702969,18297 -65417,CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nnc([C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)o1,0,0.099304095,22663 -65424,COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.3353452,7778 -65434,CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1,0,0.25165278,12426 -65437,CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC,0,0.19513896,16451 -65441,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.37945393,6101 -65457,CC1=C(C(=O)OCC(Br)(Br)Br)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O,0,0.12110055,21618 -65467,CC(C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1,0,0.18478717,17234 -65469,Fc1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.22156084,14528 -65513,C[C@@H]1CC[C@]2(O[C@@H](CCO)C[C@@H](O)[C@@H]2O)O1,0,0.25266793,12353 -65521,OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCO2)O1,0,0.21061394,15356 -65536,CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(CO)NC(=O)OC(C)(C)C)nn1,0,0.1356773,20732 -65539,CC1=C(C(=O)OCc2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCCCC(=O)O,0,0.1517843,19665 -65544,Cc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1,0,0.5012373,3054 -65554,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1,1,0.94540375,16 -65576,Clc1ccc(-n2nnc(-c3cccnc3)n2)cc1Cl,0,0.37379622,6311 -65625,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccc(F)cc1,0,0.097794384,22730 -65627,Nc1nc(NC(=O)CCC(=O)O)nn1-c1ccccc1,0,0.13272664,20942 -65631,Cc1cccc(N(C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCC2)c1C,0,0.21665895,14926 -65653,O=C(c1cccc(Br)c1)n1cc(-c2ccc(Cl)nn2)c2ccccc21,0,0.46025947,3837 -65654,COC(=O)c1nc(N)sc1-c1ccc(Cl)c(Cl)c1,0,0.36828887,6517 -65660,CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1,0,0.6106902,1480 -65666,O=c1cc(O)c(-c2ccc(Cl)cc2)c(Cl)[nH]1,0,0.6179939,1406 -65668,CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1,0,0.47297707,3545 -65671,COCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccs1,0,0.11190667,22145 -65678,CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N2CCOCC2)n1,0,0.2838971,10366 -65690,Fc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,0,0.31226987,8862 -65692,O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1F,0,0.11325793,22055 -65695,O=C(NNc1nc2c(F)cccc2s1)c1cc(=O)c2ccccc2o1,0,0.64341676,1164 -65720,CC(=O)NCC1COc2ccccc2O1,0,0.18578823,17163 -65746,Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)o2)c1,0,0.30081648,9443 -65755,CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1,0,0.207821,15537 -65817,O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,0,0.22843863,14073 -65841,COC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)NC(=O)c1ccc(OC)cc1,1,0.2978852,9604 -65854,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1OC,0,0.27559593,10832 -65857,CCCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N,0,0.20087905,16033 -65897,COC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12,0,0.26263776,11692 -65925,CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1,0,0.21758255,14862 -65946,O=C(CSc1ccc(-c2cccs2)nn1)Nc1ccccc1,0,0.21489696,15068 -65972,O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1,0,0.662141,1010 -66008,O=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2[nH]ncc12,0,0.23611264,13502 -66018,Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1,0,0.26527983,11512 -66032,CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1,0,0.14534844,20099 -66033,CSc1ccccc1NC(=O)C(=O)c1c[nH]c2ccccc12,0,0.38107747,6052 -66038,O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCc1ccco1,0,0.23832451,13346 -66049,CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)C1,0,0.4387318,4376 -66065,COc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1OC,0,0.11716396,21841 -66071,Cc1cc(C)c(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(C)c1,0,0.25769314,12013 -66103,CC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.07798288,23283 -66113,O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O,0,0.60459584,1561 -66158,CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCCCCO)C2)c2ccccc21,0,0.20558423,15695 -66162,CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCCCCO)C1,0,0.1201981,21666 -66196,CN1CCN(C(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCCCCO)O2)CC1,0,0.107482806,22335 -66207,O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16666336,18544 -66220,Nc1[nH]c(N=Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc12,0,0.681139,844 -66227,CC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)NC(N)=O,0,0.16178188,18911 -66235,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c2)cc1,0,0.50134784,3050 -66245,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1,0,0.4765479,3481 -66269,COc1cc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)ccc1O,0,0.771103,388 -66286,CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4C)c(=O)c3cc2CO1,0,0.37579167,6230 -66293,O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.41896802,4897 -66300,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnc(Cl)c(Cl)c1,0,0.24985614,12577 -66301,Nc1ncc(N=Nc2cc(C(=O)O)ccc2Cl)s1,0,0.21301691,15194 -66304,COc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O,0,0.1513317,19701 -66322,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1,0,0.53429943,2538 -66329,Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1,0,0.18834409,16970 -66338,NC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1,0,0.53801674,2470 -66340,CC(OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)NC(N)=O,0,0.19304949,16633 -66349,Cc1nc(C)c(-c2nnc(-c3ccccc3Cl)o2)cc1C(=O)NN,0,0.5164697,2821 -66365,O=C(Nc1ccccc1)C1CC(=O)n2c(nc3ccccc32)N1,0,0.35529152,6962 -66376,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1,0,0.52943677,2612 -66390,Cc1ccc(C(=O)NCC(=O)O)o1,0,0.09458718,22830 -66391,Cc1cc(C(C)(C)C)oc1C(=O)O,0,0.12106484,21619 -66395,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2ccc(OC)cc2F)CC1,0,0.18884496,16934 -66420,Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,0,0.39790326,5509 -66423,COc1ccc(/C=C2/SC(=O)NC2=O)cc1,0,0.66243964,1004 -66437,O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccc(O)c1,0,0.4207377,4849 -66448,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.22319254,14435 -66453,CCOc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1,0,0.66434675,981 -66454,NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,0,0.24024,13241 -66477,O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1,0,0.4021502,5376 -66499,CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccccc3F)n2)o1,0,0.19989942,16100 -66514,O=C(O)CCCC(=O)Nc1nncs1,0,0.14111756,20371 -66536,CCn1ccnc1CN1CCN(CC(C)C)C(CCO)C1,0,0.22039872,14632 -66549,CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1,0,0.36420968,6649 -66557,O=C(O)c1c2c(nc3ccccc13)-c1ccccc1CC2,0,0.58702266,1769 -66565,CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1c[nH]c(=O)[nH]c1=O,0,0.2992905,9519 -66567,Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2cccc(C(F)(F)F)c2)C1,1,0.25254098,12364 -66591,COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1,0,0.1316494,21016 -66652,COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c(F)c1,0,0.3953193,5607 -66694,COC(=O)C1C(O)=C(C=Nc2ccccc2)C(=O)CC1(C)C,0,0.3185182,8552 -66707,CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12,0,0.45575374,3935 -66717,O=C(Oc1ccc(C(=S)N2CCCCC2)cc1)c1ccccc1,0,0.26102015,11788 -66737,COc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1,0,0.5779007,1890 -66786,CC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,0,0.22083904,14584 -66813,CCC(CC)c1nnc(NC(=O)c2ccco2)s1,0,0.16807726,18441 -66814,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,0,0.12679796,21290 -66827,C=CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.21677527,14916 -66834,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O,0,0.3879305,5842 -66844,CC/C(Cc1ccccc1)=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.43081582,4596 -66846,O=C1NC(=Nc2ccccc2)S/C1=C/c1cccnc1,0,0.56029534,2111 -66858,O=C(Cn1c(O)c(N=NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1,0,0.36383343,6663 -66859,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccnc1,0,0.53459436,2533 -66870,Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1,0,0.13345385,20889 -66877,COc1ccc(N2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1,0,0.22289382,14447 -66905,COc1ccccc1Nc1nc(N)nc(CN2CCC(C)CC2)n1,0,0.39563525,5596 -66912,Cc1ccc(Cn2ncc(C)c2N)o1,0,0.164997,18659 -66916,CCc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1,0,0.34876013,7228 -66922,Cc1cc(C)cc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,0,0.2879173,10118 -66927,Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.14521807,20109 -66957,C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccccc1Br,0,0.3901321,5772 -66961,CCOC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.3575698,6885 -66973,COc1ccc(O)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1,0,0.67622566,883 -66986,CCOC(=O)Cc1nc2cc(Cl)ccc2o1,0,0.3327543,7900 -67013,Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c1,0,0.63533264,1241 -67015,Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C,0,0.61655074,1427 -67017,CCN1CC2([N+](=O)[O-])CC=C(Cl)C([N+](=O)[O-])(C1)C2,0,0.34114704,7535 -67046,COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccs1,0,0.32166758,8412 -67052,Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O,0,0.7776112,355 -67073,Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.322724,8360 -67086,O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12,0,0.76185614,421 -67097,COc1ccc(C(=O)O)cc1S(N)(=O)=O,0,0.075990506,23326 -67100,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)CCC3)n1,0,0.13181797,21010 -67105,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC(=O)N(c2ccccc2)C1,0,0.23889987,13311 -67128,O=C(NCCCO)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1,0,0.27658653,10780 -67143,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1,0,0.4268426,4700 -67147,CCSC1=NN1c1cc(C)nc(N)n1,0,0.26273707,11682 -67160,COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)o2)cc1OC,0,0.7691311,393 -67169,Cc1cccc(NC(=S)Nn2cnnc2)c1C,0,0.28192115,10476 -67197,N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1,0,0.43337694,4529 -67224,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(F)cc1)OCO2,0,0.26024544,11839 -67239,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.8065197,255 -67241,CCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18147634,17467 -67253,CC(=O)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12,0,0.47476578,3515 -67262,COc1ccc(CCNC(=O)C(C)SCc2ccccc2)cc1,0,0.21533072,15031 -67270,O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1NS(=O)(=O)c1cccs1,0,0.19309653,16629 -67291,Cc1ccc(C)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.17433508,18027 -67310,CCCCc1c(C)[nH]c(C(=O)OCC)c1C,0,0.333805,7848 -67339,COc1ccccc1NC(=O)COc1ccc(C(=O)NC2CCCc3ccccc32)cc1OC,0,0.2410024,13183 -67343,COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.29714927,9645 -67357,CC(=O)c1ccc(N2CCN(CC(O)COCc3ccco3)CC2)cc1,0,0.20776927,15544 -67363,O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cc(Cl)cc(Cl)c1,0,0.14082772,20387 -67376,OCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.6308551,1283 -67394,Nc1ccc(C(=O)N(CCO)CCO)cc1,0,0.24036333,13233 -67417,CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1,0,0.3601555,6788 -67522,CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O,0,0.2535376,12298 -67544,CC1CCN(c2ccc(C(F)(F)F)cc2N)CC1,0,0.2957172,9709 -67547,O=C1C=CC(=O)N1c1ccc(O)cc1,1,0.7162308,627 -67564,COc1ccccc1CNC(=O)CCc1c(C)nc2cc(-c3ccccc3OC)nn2c1C,0,0.29225737,9878 -67578,Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1,0,0.52682865,2656 -67620,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccon2)cc1F,0,0.34999868,7159 -67631,CCc1ccc(C2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)OC3)cc1,0,0.42049816,4857 -67658,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC,0,0.2577421,12008 -67679,C=CCSc1nc(C)cc2c1C(=O)OC2,0,0.35349783,7038 -67703,Cc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1,0,0.3698009,6463 -67736,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C/C=C/c2ccccc2)CC1,0,0.3602957,6784 -67741,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O,0,0.10658909,22371 -67762,Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1,0,0.6390195,1205 -67786,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC2CC=CCC2)CC1,0,0.17427577,18033 -67808,CCOC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C,0,0.42975396,4626 -67813,Cc1cc(Br)cc2cn[nH]c12,0,0.40244412,5369 -67822,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nccs1,0,0.17015894,18302 -67846,CC1(CO)COC(c2ccccc2)=N1,0,0.2903669,9975 -67852,CCC1=NN(C(=O)C(=O)Nc2ccc(Br)cc2)C(O)(C(F)(F)F)C1,0,0.30568954,9189 -67855,CCOC(=O)c1nc(Nc2ccccc2C)c2ccccc2n1,0,0.5246467,2689 -67859,CCOCCCNC(=O)C(NC(=O)c1ccccc1O)c1ccc(C)cc1,0,0.4638294,3745 -67884,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2ccccn2)cc1,0,0.2683296,11301 -67886,C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S,0,0.13424228,20839 -67898,COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1,0,0.59766597,1653 -67913,N/C(=N/OC(=O)c1ccccc1Cl)c1nonc1N,0,0.39610115,5575 -67922,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.22071198,14598 -67932,COc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.27310297,10982 -67974,COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O,0,0.43869764,4378 -67987,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCc2ccccc2C1,0,0.3071036,9106 -67991,COCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.16478314,18677 -68018,CC(=O)Nc1cccc(NC=C(C#N)C#N)c1,0,0.40018043,5437 -68028,O=C(CCCc1ccccc1)Nc1ccccn1,0,0.24188103,13123 -68044,O=C(O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1cccc([N+](=O)[O-])c1)N2,0,0.34363186,7423 -68057,Cc1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccncc3)c2)c1C,0,0.47771448,3457 -68086,C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1,0,0.55134034,2236 -68091,CC(=O)N1N=C(c2ccccc2)OC12CCCC2,0,0.28117162,10527 -68095,COc1ccccc1N1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.49112916,3237 -68103,Cc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1,0,0.2415902,13142 -68107,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccc(Cl)cc1,0,0.18642132,17113 -68112,CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2)no1,0,0.2768549,10769 -68119,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccccc1,0,0.32433334,8289 -68127,COCCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC,0,0.18950446,16889 -68153,CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,0,0.15477222,19436 -68158,CNC(=O)c1cc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)ccc1OC,0,0.42083406,4845 -68159,O=C(O)Cn1ncc2ccccc2c1=O,0,0.16508856,18653 -68161,N#C/C(=C\c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.4791058,3427 -68172,Cc1ccsc1-c1nc(CN2CCCC2c2ccc(F)cc2)c(C)o1,0,0.3245591,8274 -68178,CCn1ncc(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c1C,0,0.16121311,18949 -68200,COc1ccccc1N=C(C)C1=C(O)CC(c2ccccc2)CC1=O,1,0.6001479,1612 -68204,Cc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1,0,0.33460674,7812 -68209,COc1ccccc1C(=O)Oc1cc(C)[nH]c(=O)c1[N+](=O)[O-],0,0.31446332,8760 -68211,CN=C1SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1,0,0.24651133,12814 -68213,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1,0,0.27739218,10741 -68214,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.44350633,4235 -68301,CC(C)c1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O,0,0.42872748,4650 -68316,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCO,0,0.26826647,11304 -68350,COc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.20853423,15492 -68356,CCOc1ccc(CNC(=O)c2ccco2)cc1,0,0.17348406,18081 -68383,O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1cccs1,0,0.13121824,21048 -68384,COC(=O)C1=C(NC(=O)c2ccc(Br)cc2)CCS1,0,0.25608313,12116 -68386,CCC(=O)Nc1cc(C)c(OC)c(C)c1,0,0.2317189,13824 -68398,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.47473353,3517 -68401,CCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S,0,0.3048726,9231 -68433,CC(=O)N(C)N1c2ccccc2CCc2ccccc21,0,0.2882227,10097 -68443,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1,0,0.4209725,4842 -68469,Cc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,0,0.15908585,19085 -68476,CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=O)N1,0,0.24255462,13078 -68484,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3CCCCC3)cc2)CC1,0,0.11902182,21726 -68508,CCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C,0,0.34834266,7248 -68509,CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C,0,0.48171556,3385 -68511,CCOc1cccc(CN2CCN(CCc3ccccc3)C(CCO)C2)c1O,0,0.29954544,9504 -68515,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1,0,0.6105566,1481 -68520,CCCS(=O)(=O)N1CCCC(C(=O)c2ccccc2OC)C1,0,0.27939424,10627 -68552,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1,0,0.28206673,10465 -68553,Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1,0,0.20979576,15411 -68603,COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.23846903,13332 -68607,Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C,0,0.45246828,4019 -68654,C(=N/N=C/c1cccs1)\c1cccs1,0,0.49867973,3097 -68660,Cc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,0,0.2763184,10797 -68686,O=C(COc1ccccc1[N+](=O)[O-])OC1CCS(=O)(=O)C1,0,0.14995886,19796 -68694,Cc1cc(C(=O)Nn2c(-c3ccncc3)nc3ccccc3c2=O)ccc1[N+](=O)[O-],0,0.3436171,7424 -68702,O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nc2ccccc2s1,0,0.2525034,12370 -68703,COc1cccc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)c1,0,0.25153488,12437 -68711,CCOc1ccc(CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1,0,0.3507623,7134 -68717,COC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3,0,0.14740431,19975 -68731,CCOCCCN1CN(Cc2ccco2)CNC1=S,0,0.3371825,7701 -68744,CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O,0,0.37716424,6178 -68763,Cc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1,0,0.30345038,9300 -68773,COc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1,0,0.39706373,5531 -68793,CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)cc1,0,0.21282513,15209 -68798,COc1cc(C(=O)NCc2ccc(C(=O)NCC(OC)OC)cc2)cc(OC)c1OC,0,0.23435448,13643 -68803,CC(C)OCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1,0,0.22660889,14203 -68805,COc1ccccc1/C=N/NC(=O)CC(=O)NCc1ccccc1,0,0.27357584,10954 -68814,CCC(=Nc1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O,0,0.56026894,2112 -68917,C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1ccc2c(c1)OCCO2,0,0.43001372,4620 -68951,COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c1,0,0.3260358,8219 -68964,Cc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.23330481,13717 -68970,Cc1nc(CSc2nnc(N)s2)cs1,0,0.088507086,23015 -68999,COCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.2416332,13138 -69030,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(OC)cc1OC,0,0.117012784,21850 -69038,COc1cccc(Nc2nc3ccc(OC)cc3s2)c1,0,0.6413818,1179 -69055,COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.46691313,3678 -69058,COc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1,0,0.48575455,3323 -69067,COc1cccc(-c2ccc(SCC(=O)NCCc3ccccc3)nn2)c1,0,0.19390796,16553 -69068,COc1cc(C(=O)NNC(=O)c2cc(C)[nH]n2)cc(OC)c1OC,0,0.4104524,5138 -69090,COc1ccc(C2CCCN2C(=S)Nc2cccc(Cl)c2C)cc1OC,0,0.24195659,13117 -69104,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cccc([N+](=O)[O-])c1,0,0.20855741,15490 -69112,COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.26611713,11444 -69119,CC(NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)c1ccccc1,0,0.19552632,16429 -69120,COc1ccccc1NC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C,0,0.38754827,5853 -69123,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccco3)on2)c1C,0,0.49154934,3227 -69135,O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,0,0.27420333,10920 -69136,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4ncc(Cl)c4C)C3SC2)s1,0,0.17620608,17890 -69170,Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccc(F)cc1)C(=O)N2,0,0.11026384,22213 -69213,COc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1O,0,0.57836676,1885 -69220,O=C(c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)N1CCCCC1,0,0.28118828,10524 -69222,CCC(C)N1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(C)c2)C1,0,0.2241908,14366 -69235,Cc1ccc(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1,0,0.286205,10212 -69258,COc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1,0,0.66275644,1001 -69263,Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12,0,0.5153872,2837 -69267,N#Cc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1,1,0.8506571,146 -69280,COc1ccccc1C1CCCN1Cc1nc(-c2ccc(C)s2)oc1C,0,0.5151349,2845 -69306,Cc1ccc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)o1,0,0.36074084,6769 -69312,O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1,0,0.133192,20910 -69364,O=C(NC(=S)NCc1ccccc1)c1ccccc1,0,0.43501332,4477 -69380,COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1,0,0.3520201,7087 -69430,CCOC(=O)C1CCCN(Cc2c(C(=O)N3CCOCC3)nc3ccccn23)C1,0,0.11871718,21749 -69457,NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.24114412,13175 -69466,CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)c1,0,0.3869233,5873 -69477,CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1,0,0.54536974,2345 -69492,Cc1ccc(CN2CCN(Cc3ccc(C)s3)CC2CCO)cc1,0,0.22974531,13976 -69517,CCn1ccnc1CN(C)Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1,0,0.65346354,1077 -69523,COc1ccc(OC)c([N+](=O)[O-])c1C(N)=O,0,0.35097268,7128 -69542,O=C(O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1,0,0.2507173,12499 -69572,NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1,0,0.28682908,10176 -69581,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCC2CCCO2)cc1,0,0.23630664,13486 -69593,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,0,0.14052467,20404 -69601,NC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.45168713,4042 -69608,CCOC(=O)C1CCN(C(=S)Nc2ccc(Cl)cc2C)CC1,0,0.08985935,22975 -69618,CC1CN(c2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])CC(C)O1,0,0.15460536,19451 -69670,COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1,0,0.15878242,19110 -69676,CS(=O)(=O)N1CCn2c1nc1ccccc12,0,0.22273275,14457 -69696,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,0,0.4118252,5106 -69709,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.12518816,21389 -69712,CCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.22420897,14363 -69719,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1Cl,0,0.33476937,7803 -69726,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(CCO)C1,0,0.23692061,13436 -69741,CCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O,0,0.20463559,15764 -69785,Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1,0,0.24518056,12896 -69793,O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.14049898,20409 -69799,CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccco3)C2)c1,0,0.46805337,3648 -69822,CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)n1,0,0.19072782,16802 -69854,COc1ccc(N2CCN(C(c3nnnn3C3CCCC3)C(C)C)CC2)cc1,0,0.12515433,21392 -69855,CNC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.34853724,7236 -69885,COc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21,0,0.37845418,6130 -69890,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC(C(N)=O)CC2)c(C)s1,0,0.57388335,1933 -69908,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.17374212,18066 -69912,COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1,0,0.8330783,188 -69921,Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.17534505,17952 -69924,COc1cccc(Cn2cc(C(=O)NCCN(C)C)nn2)c1,0,0.14270227,20262 -69965,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C,0,0.30927143,9003 -69978,CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1,0,0.23108181,13874 -70007,CCC(C(=O)Nc1cccc(C(=O)O)c1)c1ccccc1,0,0.098047756,22720 -70019,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(Cl)cc(Cl)c1,0,0.3782863,6137 -70073,CCOC(=O)N/N=C(\C)c1ccc(-n2cnnn2)cc1,0,0.37595406,6223 -70126,CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.12122169,21611 -70127,CCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.5252875,2681 -70152,Nc1cc(=O)[nH]c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1,0,0.06829104,23438 -70198,COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.2595996,11888 -70228,Cn1ncc(Br)c1C(=O)O,0,0.13213696,20977 -70229,CCn1c(C)nc2cc(C(=O)OC)ccc21,0,0.2641938,11581 -70242,NC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1,0,0.3057824,9181 -70250,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.442764,4259 -70268,CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.24709551,12765 -70269,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(F)cc3)C2)cc1,0,0.34017953,7577 -70280,O=C(Nc1ccccc1Cl)C(Cl)C(=O)c1ccccc1,0,0.21915491,14734 -70285,O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.39393553,5648 -70295,C=CCS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.20807269,15517 -70302,COc1ccc(Cl)cc1C(=O)C1CCCN(Cc2cnc(N3CCOCC3)s2)C1,0,0.21467775,15084 -70312,CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-],0,0.20092428,16028 -70318,O=C(O)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.16178067,18912 -70323,Cc1oc2ccc(O)c(CN(C)C)c2c1C(=O)c1ccccc1,0,0.41696745,4945 -70326,COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(OC)cc1Br,0,0.23540336,13574 -70350,CN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CCCCC1,0,0.10267699,22549 -70362,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F,0,0.0920941,22909 -70370,COC(=O)C(NC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C)C(C)C,0,0.08191168,23199 -70376,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)COc1c(Br)cc(Br)cc1OC,0,0.20479783,15748 -70387,CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1,0,0.4099123,5154 -70389,COCCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.22362036,14409 -70392,Fc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.26658317,11410 -70394,COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2F)cc1OC,0,0.4350306,4476 -70408,COCCNC(=O)C(NC(=O)C1CCCCC1)C(C)C,0,0.15448107,19463 -70434,O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1,0,0.37392974,6305 -70435,Cc1[nH]c2ccc(-c3n[nH]c(=S)n3-c3ccc(Br)cc3)cc2c1C,0,0.45306075,4000 -70457,CCc1ccc(CN(C)Cc2nc(Cc3ccccc3)no2)nc1,0,0.2636701,11624 -70472,CCc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)on1,0,0.5670232,2023 -70487,CCOC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1,0,0.2556445,12151 -70516,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccs1,0,0.30760595,9081 -70527,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2[N+](=O)[O-])NC(=O)N1,0,0.44142,4301 -70539,COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)c(OC)c1,0,0.14916138,19854 -70546,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCC(O)C1,0,0.22837201,14077 -70568,CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1,0,0.4511346,4057 -70579,COCc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)o1,0,0.20778239,15541 -70590,COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c(OC)c1,0,0.2947053,9760 -70603,CC(=O)Nc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)cc1,0,0.2193961,14716 -70606,CC(=O)c1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1,0,0.17119083,18216 -70608,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C)o2)CC1,0,0.24513759,12901 -70615,COc1cc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc(OC)c1,0,0.098747395,22687 -70658,COc1c(C)cc(C(=O)C2CCCN(Cc3ccccn3)C2)cc1C,0,0.17268603,18130 -70659,O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccc(F)c(F)c1,0,0.16011232,19013 -70676,Cc1c([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cnn1C,0,0.2557205,12143 -70688,Cc1nc(-c2ccc(C(=O)NCCO)cc2)cs1,0,0.25566173,12147 -70696,COCc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)o1,1,0.15638772,19316 -70698,CC(=O)c1cccc(CN2CCCC(CCC(=O)NCc3ccccc3F)C2)c1,0,0.1741512,18043 -70715,COc1ccc(N2CCN(Cc3nc(Cc4cccc(F)c4)no3)C(C)C2)cc1,0,0.12857395,21181 -70761,Cc1cc(CNC(=O)Cc2ccc(F)cc2)c2ccccc2n1,0,0.40262067,5360 -70775,CCc1ccc(C(=O)NNC(=O)OC)cc1,0,0.21394493,15130 -70790,COc1cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(C)cc1[N+](=O)[O-],0,0.26248524,11702 -70811,CC(=O)c1c(C)nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)n1O,0,0.35906178,6833 -70842,Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1,0,0.16299225,18811 -70886,O=[N+]([O-])c1cnn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)c1,1,0.61218,1459 -70888,CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1,0,0.27337146,10968 -70901,CCCCCCOc1ccc(C(=O)NCCCn2ccnc2)cc1,0,0.3336065,7859 -70913,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(CC(C)C)on2)c1C,0,0.30269054,9346 -70923,O=C(/C=C\c1ccccc1[N+](=O)[O-])Nc1ccccc1,0,0.56235176,2081 -70927,COc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1,0,0.5472128,2314 -70951,COc1ccccc1C(=O)NCCc1c(C)[nH]c2c(C)ccc(F)c12,0,0.62526613,1332 -70978,CC(=O)c1c(N2CCN(C)CC2)nc(=S)n(-c2cc(C)ccc2C)c1C,0,0.42348954,4780 -70985,C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O,0,0.27427086,10914 -71000,CCOC(=O)Cn1nnnc1C,0,0.16267098,18836 -71010,CCOC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12,0,0.5736169,1941 -71015,Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2n1,0,0.35561132,6949 -71052,COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccccc3)c2=O)cc(OC)c1OC,0,0.44485006,4210 -71056,CC(=O)N1CCC(=O)Nc2ccc([N+](=O)[O-])cc21,0,0.39416665,5642 -71061,Cc1ccccc1-n1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O,0,0.4067768,5241 -71062,CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.35544106,6955 -71085,CCC(C)NC(=S)NNC(=O)c1ccncc1,0,0.16209246,18888 -71120,Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccccc1,0,0.5753575,1911 -71127,C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.13182142,21009 -71137,CCOc1cc(NC(=S)NCCc2ccccc2)c(OCC)cc1NC(C)=O,0,0.37473473,6279 -71140,COc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1,0,0.21703263,14893 -71152,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)OCCO2,0,0.39365795,5655 -71160,CN(c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1)S(C)(=O)=O,0,0.1782977,17726 -71181,O=C(O)c1ccc(C2NCC(c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1,0,0.5559221,2171 -71192,CC1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1,0,0.2703189,11190 -71211,O=C(NCc1ccccc1)c1cccc(F)c1F,0,0.11307184,22064 -71215,CCN(CC)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.26181236,11739 -71216,CCOC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O,0,0.6180365,1405 -71220,CCOc1ccc(C(=S)N2CCN(C)CC2)cc1,0,0.29531187,9731 -71223,CC(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1,0,0.26013187,11847 -71228,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1,0,0.3404876,7564 -71241,CCOC(=O)Cc1csc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)n1,0,0.13390362,20862 -71242,COC(=O)c1ccc(COC(=O)c2cnccn2)cc1,0,0.16222325,18874 -71253,COCCNC(=O)NC12CC3(C)CC(C)(CC(C)(C3)C1)C2,0,0.26959535,11230 -71288,COc1ccc(NC(=O)CSCc2ccc(C)cc2)cc1,0,0.17881517,17683 -71289,CCCCN(CCCC)CC(O)COc1ccccc1C(=O)Nc1ccccc1,0,0.30746642,9089 -71294,Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)n1,0,0.59018713,1738 -71305,CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1,0,0.19754031,16277 -71328,COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC,0,0.21200721,15251 -71334,COc1ccc2c(C)c(C)c(=O)oc2c1OC,0,0.48824042,3291 -71364,O=C(COc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16785212,18464 -71374,CCNC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.23048405,13914 -71375,O=C(Oc1cccc([N+](=O)[O-])c1)N1CCCCC1,0,0.2864945,10199 -71377,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,0,0.27149144,11097 -71386,CCOC(CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC,0,0.31422,8771 -71389,COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.16454716,18701 -71428,CCn1ccnc1CN1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.25297847,12334 -71429,COc1ccc(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)cc1OC,0,0.33476898,7804 -71442,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cnccn2)c1OC,0,0.10025896,22626 -71465,CSc1ncc(CN2CCN(C(C)C)C(CCO)C2)cn1,0,0.18932627,16906 -71502,CCOc1ccccc1CN1CCN(C2CCN(c3ccccc3F)CC2)CC1CCO,0,0.15489629,19429 -71514,CCn1cc(CN2CCCC(C(=O)c3sccc3C)C2)cn1,0,0.20777446,15543 -71515,CSc1ccc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1,0,0.10835289,22299 -71534,Cn1c(=O)[nH]c(Nc2ccccc2)c([N+](=O)[O-])c1=O,0,0.4697175,3612 -71598,CC1CN(c2ccccc2)CCN1Cc1nc(Cc2ccccc2)no1,0,0.2703787,11187 -71638,COc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)c1,0,0.27181798,11072 -71640,COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ncn1,0,0.23103675,13879 -71644,COc1ccccc1C(=O)N1CCN(Cc2nc(CC3CC3)no2)CC1,0,0.09460581,22829 -71650,CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.44381315,4228 -71684,CC(=O)Nc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.24161868,13139 -71699,CCOc1ccccc1CN1CCN(C2CCSCC2)CC1CCO,0,0.10835361,22298 -71720,COCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)o1,0,0.25141054,12451 -71744,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc21,0,0.19233994,16678 -71754,CSc1ccc(C(=O)C2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1,0,0.18375297,17303 -71797,O=c1[nH]c(CSc2ccccn2)nc2ccccc12,0,0.3765812,6198 -71816,NS(=O)(=O)c1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,0,0.36669177,6569 -71835,Fc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1,0,0.26772523,11339 -71842,Cc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.4741304,3527 -71846,CC(=O)N1c2ccccc2C2(C)C(C1(C)C)C2(Cl)Cl,0,0.3474858,7286 -71875,CCOc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,0,0.22704662,14177 -71879,NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,0,0.17607386,17897 -71888,CCOC(=O)N/N=C(\c1ccccc1)C(O)c1ccccc1,0,0.39344594,5660 -71892,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccco1,0,0.30335897,9313 -71900,N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Br)cc1,0,0.46896723,3627 -71914,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,0,0.20277047,15889 -71915,O=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1,0,0.10152632,22588 -71950,COc1ccc(OC(C)C(=O)Nc2ccccc2F)cc1,0,0.20522763,15719 -71984,Cc1cccc(C)c1NC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,0,0.24067743,13210 -71999,COc1ccccc1CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.2649728,11527 -72020,C=CCN(CC=C)C(=S)NC(=O)Cc1cccc2ccccc12,0,0.4763212,3488 -72026,COc1cc(Cl)cc(/C=N/NC(N)=O)c1O,0,0.8486176,151 -72033,COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.16635855,18565 -72049,Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.42423695,4765 -72068,O=C(O)c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1,0,0.21023692,15385 -72082,CCC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1,0,0.23929088,13289 -72091,CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl,0,0.17916587,17647 -72112,CCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1,0,0.31546742,8705 -72141,Cc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1,0,0.38529298,5937 -72151,Cc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.3435774,7426 -72189,COc1ccc(S(=O)(=O)N2CCC(O)(c3cccnc3)CC2)cc1OC,0,0.19532846,16442 -72197,Cc1cc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1C#N,0,0.38250965,6021 -72220,C=CCO/N=C/C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.28448653,10328 -72224,O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)cc1,0,0.2846245,10320 -72231,O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1,0,0.28914958,10042 -72235,CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1,0,0.22262646,14464 -72236,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1,0,0.43377417,4511 -72248,COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)cs2)cc1,0,0.31766984,8596 -72255,CCCc1c(O)nc(SCC(=O)O)[nH]c1=O,0,0.038329627,23622 -72268,COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.28283846,10415 -72271,O=c1[nH]c2cc(NCCO)c([N+](=O)[O-])cc2[nH]1,0,0.21962781,14696 -72283,CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-],0,0.37521505,6258 -72287,O=C1CC(N2CCOCC2)C(=O)N1c1ccc(Cl)cc1,0,0.19314449,16624 -72295,Cc1nnc(SCC(=O)O)o1,0,0.06709757,23452 -72313,CCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,0,0.16963474,18341 -72321,Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccncc3)c3ccccc32)cc1,0,0.35666507,6918 -72343,COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1OC,0,0.29795995,9602 -72349,CCCc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1,0,0.16204657,18893 -72375,Cc1sc(NC(=O)c2cccnc2)nc1-c1ccccc1,0,0.5272742,2648 -72383,CCCCSCCCNC(=O)Nc1ccc(CC)cc1,0,0.2128285,15208 -72392,COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,0,0.1414753,20339 -72397,N#C/C(=C/c1cc[nH]c1)C(N)=S,0,0.65143025,1096 -72407,Cc1ccc(CC2CC(=O)N(CCc3ccccc3)C2=O)cc1,0,0.2443967,12958 -72429,COc1cc(C(=O)Nc2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC,0,0.49052832,3252 -72495,Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-],0,0.39516288,5611 -72500,CC(C)CCN=CC1=C(O)CC(c2ccccc2)CC1=O,0,0.29840645,9579 -72518,COCCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.4617097,3804 -72545,Cc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1,0,0.23201309,13799 -72559,C=CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.17002307,18314 -72605,COC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.2726448,11020 -72611,Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.23987305,13265 -72621,Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C,0,0.15833312,19152 -72626,COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC,0,0.31223485,8866 -72628,Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-],0,0.26308286,11666 -72648,Cc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1,0,0.22359166,14412 -72656,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1,0,0.19741496,16289 -72660,CC12CCC(C)(c3nc4ccccc4nc31)C2(C)C,0,0.32965612,8032 -72665,O=S(=O)(NC(=NCc1ccccc1)c1ccccc1F)c1ccccc1,0,0.4334573,4525 -72674,CCN=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1,0,0.43114522,4590 -72694,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1,0,0.20504527,15731 -72695,Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,0,0.20502354,15732 -72697,O=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21,0,0.16851926,18418 -72699,CS(=O)(=O)c1ccc(S(=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1,1,0.5697466,1991 -72709,Cc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1,0,0.28519204,10274 -72721,COc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1Br,0,0.35473388,6982 -72722,CCn1c(Nc2ccccc2Cl)nc2ccccc21,0,0.47699243,3473 -72724,O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1,0,0.34512472,7376 -72730,CCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O,0,0.15211302,19636 -72804,CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3cccc(Br)c3)c2n1,0,0.29063004,9963 -72812,COc1cc(C)c(Br)cc1S(=O)(=O)NCCCN1CCOCC1,0,0.21545412,15022 -72816,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.1902556,16841 -72820,COc1ccccc1CC(=O)Nc1ccc(Cl)cc1C(=O)O,0,0.12174214,21579 -72823,Cc1cccc(OC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1C,0,0.13897674,20517 -72849,O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl,0,0.50239736,3040 -72855,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(F)cc1,0,0.44424072,4223 -72895,CS(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.25352,12300 -72913,COc1cc(C(=O)Nc2cccc(C)c2C)c(Br)c(OC)c1OC,0,0.58967024,1750 -72914,COc1cccc2cc(-c3ccccc3)c(=O)oc12,0,0.570985,1970 -72924,N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)NCc1ccccc1,0,0.5021039,3044 -72925,CNC(=S)NNC(=O)c1cn(C)nc1C,0,0.13198568,20986 -72937,CCOC(=O)c1cn(CC#N)c2cc(F)c(F)cc2c1=O,0,0.19069155,16805 -72939,COc1cccc(/C=C2\SC(=O)NC2=O)c1OCc1ccc(C(=O)O)cc1,0,0.4039716,5327 -72940,COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)S(C)(=O)=O,0,0.27882814,10656 -72945,O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O,0,0.48732117,3301 -72966,O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1,0,0.55809,2146 -72967,O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2)c1,0,0.21907614,14736 -72971,CC(C)(C)NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1,0,0.4375779,4403 -73026,Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.50589126,2982 -73058,CCc1n[nH]c(=S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O,0,0.2752148,10854 -73068,COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O,0,0.2820612,10466 -73077,COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1,0,0.23564947,13546 -73082,CCOC(=O)c1sc(NC(=O)Cc2c(F)cccc2Cl)nc1C,0,0.31400034,8792 -73094,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)(C)C)cc1,0,0.1476297,19959 -73108,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc([N+](=O)[O-])c1,0,0.21052733,15360 -73130,COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C\C(=O)O,0,0.18132329,17488 -73145,COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1,0,0.4814052,3389 -73161,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1,0,0.19895919,16162 -73223,Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl,0,0.22876187,14043 -73240,CCC(=O)N1CCN(c2cc(NCC3CCCO3)c(F)cc2[N+](=O)[O-])CC1,0,0.19615035,16382 -73246,O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1,0,0.32847357,8083 -73248,COc1ccc([N+](=O)[O-])cc1Nc1ncnc2ccccc12,0,0.61675316,1421 -73255,COc1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.36333072,6683 -73262,O=C1CCCC/C1=C/NCc1ccccc1,0,0.37347317,6323 -73264,COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1,0,0.20118442,16007 -73287,COc1cc(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC,0,0.28496662,10286 -73295,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1,0,0.6382415,1216 -73314,O=C(NC1CCCCC1)c1ccccc1C(F)(F)F,0,0.23907116,13300 -73319,Cc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C,0,0.16338949,18789 -73324,CCN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1,1,0.93114674,28 -73333,O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.16771175,18473 -73344,N#Cc1cccc(NC(=O)Cc2ccccc2)c1,0,0.22950225,13990 -73346,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCCCC1,0,0.073042735,23374 -73375,Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,0,0.29232025,9872 -73382,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F,0,0.6209231,1373 -73387,Cc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2,0,0.2874557,10139 -73407,CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.18011811,17587 -73416,CN(C)C(=O)Oc1ccc(Br)c2ccccc12,0,0.35504004,6971 -73421,O=C1CCC(=O)N1c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1,0,0.11408967,22000 -73428,COc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1,0,0.15036005,19768 -73452,CCOC(=O)c1cccc(NC(=O)CCc2ccccc2)c1,0,0.19053724,16817 -73454,CCCC(=O)NCc1ccccc1Cl,0,0.20677772,15618 -73488,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1,0,0.22732091,14161 -73502,O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1,0,0.13195948,20987 -73504,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1,0,0.15666018,19289 -73505,COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.1738945,18054 -73567,CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccc(C)cc1,0,0.23737396,13406 -73570,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)NC(C)(C)C)cc12,0,0.30211303,9390 -73574,CC(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.10610297,22389 -73620,NS(=O)(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.14585751,20071 -73621,CC(=O)Nc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccco3)S2)cc1,0,0.6810538,845 -73627,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1,0,0.4777751,3456 -73654,CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1,1,0.44290414,4250 -73665,CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1,0,0.38215327,6029 -73692,COCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1,0,0.35833094,6852 -73694,Cc1ccc(CC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2C)cc1,0,0.28502288,10284 -73738,O=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1,0,0.18650176,17108 -73775,C=CCn1c(CCC)nc2ccccc21,0,0.20564681,15691 -73780,O=C(/C=C\Nc1ccc(Cl)cn1)c1ccc(Br)cc1,0,0.6571143,1055 -73794,Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1,0,0.11489661,21959 -73795,O=C(NC(=S)Nc1ccccc1)c1ccc(Br)o1,0,0.2727591,11011 -73821,CC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.28658143,10194 -73836,CC(C)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,0,0.28985566,9995 -73843,S=C(NCC1CCCO1)Nc1cccc(Cl)c1,0,0.21560563,15012 -73844,Cc1ccccc1N=CC1=C(O)c2ccccc2C1=O,0,0.6170476,1417 -73899,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)n(-c2ccccc2)n1,0,0.7504513,472 -73903,CCC(CC)c1nnc(NC(=O)Cc2cccs2)s1,0,0.18730187,17054 -73927,O=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F,0,0.14023004,20429 -73951,CCc1ccccc1NC(=S)N(CCc1ccncc1)C(C)C,0,0.21514794,15046 -73952,CC(=O)c1cccc(NC(=O)N2CCC(c3ccc(C)cc3)C2)c1,0,0.20981687,15409 -73955,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)NC2=O,0,0.36707255,6549 -73967,O=C(NCC1CCCO1)c1ccc(CSCc2cccc(F)c2)o1,0,0.121553056,21587 -73988,Cc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1,0,0.43116906,4587 -74022,CCOC(=O)C1CCN(C(=S)NC2CCCC2)CC1,0,0.20934324,15434 -74076,COC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.2881991,10098 -74106,S=C(Nc1ccccc1)Nc1ccc(Br)cc1,0,0.3677581,6530 -74127,CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1cccc(Br)c1,0,0.5089502,2941 -74159,NS(=O)(=O)c1ccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1,0,0.2122317,15237 -74161,Cc1cc(N(C)/N=C/c2ccccc2O)nc(-c2ccccc2O)n1,0,0.7366086,539 -74169,COc1cc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc(OC)c1OC,0,0.37866315,6123 -74197,CCOC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,0,0.20117249,16008 -74245,CCOC(=O)C1(C)C=C(Nc2ccc(C)cc2)C(=O)N1c1ccc(C)cc1,0,0.31916046,8527 -74246,CCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1,0,0.35009977,7154 -74265,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1,0,0.5567903,2162 -74271,C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.3953811,5605 -74277,CCOc1ccc(C2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1,0,0.5156418,2830 -74281,Cc1c(Cl)cccc1NC(=O)C1CCN(S(C)(=O)=O)CC1,0,0.21867469,14773 -74282,CS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1,0,0.23253492,13766 -74291,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)c1,0,0.16968624,18336 -74319,CC(=O)Nc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1,0,0.42325258,4787 -74327,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1,1,0.546797,2323 -74347,O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O,0,0.65555906,1069 -74365,Nc1ccc(S(=O)(=O)O)cn1,0,0.3308939,7978 -74373,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(N)=O)ccc12,0,0.246538,12811 -74384,CCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O,0,0.33334553,7873 -74396,COc1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1C(N)=O,0,0.5641821,2060 -74419,O=C(O)c1c[nH]c2ccc(F)cc2c1=O,0,0.12555228,21369 -74448,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN(C)C,0,0.36196592,6728 -74468,CC(C)(C)c1ccc(OCCCC(=O)N2CCOCC2)cc1,0,0.18593127,17151 -74478,Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc(O)c3)sc2c1,0,0.3088358,9031 -74501,CCOc1ccc(N2C(=O)CC(SCC(=O)O)C2=O)cc1,0,0.13175079,21015 -74524,COc1ccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)cc1,0,0.28902897,10052 -74541,CCCn1nnnc1NCc1c(F)cccc1Cl,0,0.1594586,19056 -74547,CC1(C)C(=O)NCCN1C(=O)CCCC(=O)O,0,0.13341749,20892 -74550,CCNc1nc(C(=O)O)nc(N2CCOCC2)n1,0,0.1273729,21256 -74561,CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-],0,0.2368145,13446 -74566,O=C(NCCc1ccccc1)c1nc(-c2cccs2)no1,0,0.25450033,12223 -74584,O=c1cc(Cc2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1,0,0.25921547,11918 -74642,COc1ccc2cc(CCNC(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1,0,0.44714555,4149 -74657,CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1,0,0.042912878,23614 -74696,O=c1c2ccccc2ncn1-c1ccccc1C(F)(F)F,0,0.48463342,3333 -74707,CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2,0,0.24325421,13032 -74709,O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1,0,0.20742196,15569 -74715,COCCNC(=O)/C(C#N)=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1,0,0.40299565,5348 -74736,O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1,0,0.22007677,14660 -74751,N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3,0,0.41539854,5004 -74752,COc1cc(CNCCNC(=O)c2cccs2)cc(OC)c1OC,0,0.34578067,7337 -74762,CC1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1,0,0.13706808,20636 -74786,CCOC(=O)C1CCN(Cc2nnnn2CCc2ccccc2)CC1,0,0.13906723,20511 -74792,O=C(COc1ccccc1F)N1CCc2ccccc2C1,0,0.14782608,19944 -74796,CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1,0,0.28377134,10375 -74800,Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl,0,0.13435873,20830 -74808,COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.19942302,16127 -74813,O=S(=O)(c1ccccc1Br)N1CCC(O)(c2cccnc2)CC1,0,0.120527916,21650 -74824,Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(F)cc2)o1)c1c(C)[nH][nH]c1=O,0,0.60664463,1536 -74832,CC(C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.119593054,21699 -74838,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCCO2,0,0.19520457,16449 -74843,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1,0,0.37550274,6244 -74852,CCN(CC)c1ccc2cc(C#N)c(=O)oc2c1,0,0.7741856,376 -74862,Cc1nnc(SCC(=O)NC2CCCCC2C)s1,0,0.1307047,21072 -74874,CS(=O)(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.22784472,14115 -74887,COc1ccc(O)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,0,0.26448223,11562 -74896,CCOC(=O)C1(Cc2ccccc2Cl)CCN(S(=O)(=O)N(C)C)CC1,0,0.16284908,18817 -74898,COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.15740299,19224 -74899,CN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.37457055,6282 -74924,CCCn1nnnc1NCc1ccc(Cl)cc1Cl,0,0.176402,17878 -74940,C=CCOc1ccc(C=Nc2ccc(OC)cc2)c(O)c1,0,0.58812016,1764 -74968,Cc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.5737056,1937 -74981,CN(C)CCNc1c(N)c(=O)oc2ccccc12,0,0.26544997,11498 -74992,CCc1nc(SCC(=O)c2ccccc2)c2ccccc2n1,0,0.5056204,2987 -75015,COC(=O)CCCC(=O)N1CCCC(CNS(=O)(=O)c2ccc(OC)cc2)C1,0,0.1389964,20516 -75049,CC(C)COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.296573,9674 -75052,CC(=O)Oc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1,0,0.6166702,1426 -75067,COCCN1C=C(C(=O)OC)C(c2ccc(Cl)cc2)C(C(=O)OC)=C1,1,0.76506513,407 -75082,Cc1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.12255329,21527 -75096,COc1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.35699463,6899 -75098,Cc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1,0,0.46705222,3674 -75101,CCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.3195628,8508 -75103,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1,0,0.1092093,22263 -75114,CCc1cccc(C)c1NC(=S)N(CCN(C)C)C(C)c1cccnc1,0,0.28762984,10130 -75118,Cc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1,0,0.34573972,7339 -75134,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1,0,0.32110402,8431 -75146,Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1,0,0.5523479,2222 -75157,CCc1sc(NC(=O)C(C)C)nc1-c1ccccc1,0,0.28814164,10105 -75167,CC1CC(C)CN(C(=O)CCc2ccccc2)C1,0,0.098037384,22721 -75203,CN(C)c1nccc(NCc2ccccc2)c1C#N,0,0.46568006,3704 -75206,COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1OC,0,0.75420463,455 -75208,CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)n1,0,0.19806686,16236 -75250,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1ccccc1F,0,0.5545564,2190 -75251,Cc1cccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3ccccc32)c1,0,0.50870913,2944 -75314,NC(=O)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.26308113,11667 -75321,Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccccc3O)C2)cc1,0,0.6597729,1028 -75352,CCc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.49623668,3141 -75365,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N,0,0.34834254,7249 -75386,Cc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1,0,0.34493154,7382 -75390,O=[N+]([O-])c1cc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)ccc1Cl,0,0.34336045,7436 -75407,COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccc(C)cc1,0,0.24206747,13109 -75427,CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)ccc21,0,0.3473398,7290 -75451,Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2,0,0.14600185,20062 -75453,COCCNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,0,0.29450452,9768 -75465,Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.40204543,5379 -75477,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2c(O)cccc2OC)CC1,0,0.32478204,8266 -75502,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1,0,0.17413536,18044 -75508,CCc1cc2c(C)cc(C)cc2nc1SCC(=O)Nc1cc(C)on1,0,0.38511106,5942 -75543,COC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,0,0.39524987,5608 -75546,CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1,0,0.15115063,19716 -75554,Cc1ccc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.25114524,12468 -75562,O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1,0,0.23715721,13420 -75608,CC1CCCCC1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.22373039,14398 -75623,Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1,0,0.29116654,9942 -75625,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,0,0.14489645,20124 -75633,COc1cc(-n2c(-c3ccccc3)n[nH]c2=S)c(OC)cc1Cl,0,0.3549588,6976 -75667,O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCCO2,0,0.53523296,2521 -75669,O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1)OCO2,0,0.24202906,13111 -75670,C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1,0,0.6579292,1048 -75673,COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1,0,0.39070448,5745 -75679,NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1,0,0.19529696,16444 -75722,COC(=O)c1cn(C(=O)c2ccccc2Cl)c2ccccc12,0,0.45793825,3883 -75724,Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1,0,0.23656482,13462 -75753,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)cc1F,0,0.2716803,11083 -75793,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2,0,0.17237581,18151 -75810,CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1,0,0.22152855,14533 -75839,Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]n2)c1,0,0.5591681,2129 -75854,Cc1nc2ccccc2nc1OCC(=O)Nc1ccccc1,0,0.41316125,5068 -75856,C=CCn1c(O)c(/C(C)=N/NC(=S)Nc2ccccc2)c(=O)[nH]c1=O,0,0.4070367,5236 -75866,NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccccc2)cc1,0,0.16970381,18334 -75869,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc(O)cc1,0,0.7810286,339 -75875,COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O,0,0.6307623,1284 -75885,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1COc1ccc(F)cc1,0,0.70051885,718 -75889,O=C(Cc1ccc(Cl)cc1)NC1CC1,0,0.23475944,13624 -75893,Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccccc1,0,0.7014376,706 -75906,COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,0,0.4148895,5020 -75910,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OCC#N,0,0.18997614,16862 -75937,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.17331353,18092 -75939,COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1,0,0.40370637,5333 -75966,COc1ccc(-c2csc(/C(C#N)=C/Nc3cc4oc5ccccc5c4cc3OC)n2)cc1,0,0.84624135,155 -75993,FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cl)c1,0,0.39426693,5638 -75997,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1C,0,0.52491057,2684 -76028,CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O,0,0.86389446,114 -76040,Cc1cc(NC(=O)c2sccc2C)n(-c2nc3ccccc3[nH]2)n1,0,0.753288,462 -76045,O=C(Cn1cnc2ccccc2c1=O)Nc1nc2ccccc2s1,0,0.39781708,5511 -76076,Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1,0,0.23829177,13347 -76078,COc1ccc(-n2c(O)c(/C=N/NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3c2=O)cc1OC,0,0.28368157,10381 -76082,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1,0,0.54267114,2387 -76093,CC(=O)c1ccccc1NC(=O)CN1C(=O)CS/C1=C\c1nc(-c2ccc(C)cc2)cs1,0,0.523349,2713 -76120,CC(=O)Nc1ccc(C2=NNC(=Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1,0,0.65374833,1074 -76131,O=C(N/N=C1\C(=O)c2cccc3cccc1c23)c1ccc(O)cc1,0,0.825166,207 -76146,COc1cccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)c1,0,0.46171865,3803 -76149,COc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1,1,0.2019551,15959 -76169,COc1cc(OC)c(OC)cc1/C=C/c1cc(C(=O)O)c2ccccc2n1,0,0.6605196,1024 -76197,COc1ccc(NC(=O)Nc2ccc(CC(=O)O)cc2)cc1,0,0.20315668,15864 -76200,O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1F,0,0.18213435,17426 -76211,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1,0,0.4631777,3763 -76229,COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O,1,0.5155003,2836 -76231,Nc1nc2c(nc(SCc3ccccc3Br)n2C2OC(CO)C(O)C2O)c(=O)[nH]1,0,0.26570493,11474 -76243,COc1ccc(Cc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1,0,0.46560463,3708 -76315,COc1cccc(OC)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.36450264,6640 -76324,CCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1,0,0.38607457,5912 -76339,Cn1c(SCC(=O)N/N=C/c2ccco2)nc2ccccc21,0,0.45561895,3938 -76354,Cc1ccc(NC(=O)CSc2nnc(/N=C/N(C)C)s2)cc1,0,0.25442633,12230 -76370,O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F,0,0.25078988,12495 -76381,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.33433205,7824 -76384,COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.3488208,7225 -76420,O=C1ON=C(c2ccccc2)/C1=C/c1ccco1,0,0.3702682,6442 -76422,COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1,0,0.4479263,4132 -76423,Cc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1,0,0.20854594,15491 -76454,COc1ccc(C)cc1-n1nc2ccccc2n1,0,0.49205783,3218 -76465,COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2OC)CC1,0,0.38466823,5949 -76482,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1,0,0.28468454,10315 -76486,Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)O)cc1,0,0.15443708,19466 -76487,O=C(O)CCC(=O)Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1,0,0.15281475,19582 -76495,O=S(=O)(Cc1ccccc1Cl)NCCc1ccccc1,0,0.2545725,12217 -76512,Cc1ccc2nc(SCc3nc4ccccc4c(=O)[nH]3)[nH]c2c1,0,0.5417973,2401 -76514,Cn1ncc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(Cl)c1=O,0,0.271445,11104 -76519,CCS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,0,0.23766491,13387 -76521,CN(CC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.37557483,6241 -76525,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1,0,0.23617166,13497 -76528,COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl,0,0.29858083,9571 -76534,NS(=O)(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,0,0.23747423,13398 -76552,Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C,0,0.14810099,19929 -76560,CC(C)CNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.28066033,10559 -76566,CCC(C)NC(=O)CN(C1CCCCC1)S(C)(=O)=O,0,0.18831782,16974 -76600,CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccncc1,0,0.25382897,12275 -76662,O=C(O)CCCn1cc(NC(=O)c2ccc(Br)o2)cn1,0,0.08397501,23139 -76664,CCc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,0,0.20097454,16023 -76670,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.19066072,16806 -76686,O=C(O)c1cccc(-n2c(-c3cnccn3)n[nH]c2=S)c1,0,0.08307266,23170 -76695,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2655602,11491 -76701,NS(=O)(=O)c1ccc(CNC(=O)c2csc3c2CCCC3)cc1,0,0.19000438,16860 -76707,COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCOC(C)C)S(C)(=O)=O,0,0.17944743,17627 -76713,Cc1ccc2nc(/C(C#N)=C\c3cc(O)ccc3[N+](=O)[O-])[nH]c2c1,0,0.76454455,411 -76734,O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Br)cc1,0,0.28534508,10261 -76747,Cc1ccc([N+](=O)[O-])c(OCCN2C(=O)NC(C)(C)C2=O)c1,0,0.35149693,7109 -76757,Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1,0,0.17964232,17613 -76767,Cn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.14840059,19904 -76778,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C,0,0.39172202,5718 -76793,CN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18790363,17004 -76801,Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1,0,0.41191468,5101 -76828,O=C1CC(NCC2CCCO2)C(=O)N1c1ccc(Cl)cc1,0,0.20729417,15578 -76829,COc1ccc(Cl)cc1NC(=S)N1CCCC1,0,0.12332584,21492 -76832,CCC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.25905854,11929 -76857,CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C)c1,0,0.38647273,5895 -76863,COc1ccc(NC(=O)Nc2cccc(F)c2)c(OC)c1,0,0.25741595,12027 -76876,C=CCn1c(-c2ccccc2[N+](=O)[O-])n[nH]c1=S,0,0.34413803,7412 -76906,N#CC1=C(N)NC(=S)C(C(N)=O)C1c1ccc(Cl)cc1Cl,1,0.71288294,638 -76908,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(F)cc1,0,0.28736007,10143 -76911,CC(=O)Nc1cccc(NC(=S)Nc2ccc(F)cc2F)c1,0,0.38103583,6054 -76934,CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1,0,0.08673626,23067 -76965,Cc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,0,0.15354921,19539 -76999,CCN1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1,0,0.13302337,20920 -77010,COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1,0,0.63707495,1227 -77013,Cc1cc(C)c(C#N)c(Oc2ccccc2Br)n1,0,0.3684272,6512 -77016,COc1cccc(NC(=O)NCc2ccc(F)cc2)c1,0,0.27462325,10890 -77022,CCOc1cc(C(N)=O)cc(Br)c1OCc1ccccc1,0,0.34986517,7166 -77031,COc1cc(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc(OC)c1,0,0.40716228,5230 -77039,Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C,0,0.16216502,18878 -77046,Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1,0,0.3776585,6166 -77057,CCC(=O)Oc1ccc(NC(=O)CSCc2ccccc2)cc1,0,0.10946115,22251 -77074,CC(C)CN1C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.28310016,10403 -77085,CCCc1cc(=O)n2[nH]c(NCc3ccc(OC)c(OC)c3)nc2n1,0,0.2813316,10514 -77115,CC(NCCC(Cc1ccccc1)c1ccco1)c1ccccc1,0,0.28519568,10272 -77124,CCN(CC)C(=O)Cc1c(OC)ccc2cc(Br)ccc12,0,0.36608386,6589 -77129,COc1cccc(NC(=O)NCCC2=CCCCC2)c1,0,0.18742087,17046 -77130,CCC(C)NC(=O)Nc1ccc(Br)cc1,0,0.13126354,21046 -77145,O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCOCC2)N2CCOCC2)cc1,0,0.4970126,3129 -77148,COc1ccccc1C(=O)NNC(=S)Nc1ccccc1,0,0.43923292,4361 -77151,COc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1,0,0.53235674,2561 -77196,CCCCc1nc(NCCO)c(C#N)c2c1CCCC2,0,0.47258112,3550 -77197,COc1ccc(NC(=S)N2CCCC2)c(OC)c1,0,0.10715567,22348 -77208,COc1ccc(Nc2ncc(F)c(N3CCOCC3)n2)cc1,0,0.4210027,4839 -77214,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1,0,0.3036969,9289 -77217,COCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1,0,0.3667053,6567 -77221,O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCC1,0,0.272244,11051 -77222,COc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1,0,0.25798768,11987 -77223,CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1,0,0.14923769,19850 -77252,CS(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1Cl,0,0.15259974,19595 -77270,CCC(C(=O)Nc1cc(C(=O)O)ccc1C)c1ccccc1,0,0.1340035,20857 -77275,C#CC(CC)(CC)NC(=O)Nc1ccc(OCC)cc1,0,0.20589511,15676 -77308,COCCCNc1oc(-c2ccccc2Cl)nc1C#N,0,0.4096003,5160 -77309,Cc1ccccc1-c1n[nH]c(=S)n1C,0,0.21988449,14676 -77336,CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O,0,0.3908737,5739 -77338,CSc1ccccc1C(=O)Nc1ccc(C)cc1C,0,0.24698466,12777 -77364,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,0,0.259292,11912 -77384,COc1ccc(CNC(=O)Nc2ccccc2)cc1,0,0.2850485,10283 -77398,CC(=O)Nc1ccccc1NC(=O)c1cc(C)cc(C)c1,0,0.39449975,5629 -77399,CCOCC(=O)N1CCN(c2ccccc2OC)CC1,0,0.19493048,16472 -77401,CCOC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1,0,0.3383157,7648 -77404,Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,0,0.35574204,6944 -77405,Cc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccco2)CC1,0,0.2982794,9586 -77412,O=C(NCc1ccncc1)c1cc(F)c(F)cc1Cl,0,0.17526068,17958 -77422,C=CCOc1cccc(NC(=O)c2ccccc2SC)c1,0,0.34505066,7378 -77463,O=C(O)c1ccccc1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.21666445,14925 -77470,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O,0,0.53971565,2446 -77476,C=CCc1ccc(OCCCOc2ccc(C(=O)O)cc2)c(OC)c1,0,0.26553625,11494 -77514,CCCc1cc(C(=O)OC)c(NC(=O)CCCC(=O)O)s1,0,0.10105748,22603 -77515,COc1ccc(CCN2C(=O)NC(NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C2=O)cc1OC,0,0.23718357,13419 -77520,CC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.33416328,7829 -77521,CCOCCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,0,0.1732593,18100 -77532,CCC(=O)c1ccc(OC(=O)N(C)c2ccccc2)cc1,0,0.24419008,12971 -77545,Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C,0,0.27639818,10790 -77546,COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.3313761,7956 -77549,CN(Cc1cnn(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.28132647,10515 -77552,CCOC(=O)CSc1nc(C)c(CC)c(C)c1C(N)=O,0,0.271681,11082 -77554,CC(=O)OC(COc1ccc(F)cc1)Cn1cnc2ccccc21,0,0.2244323,14349 -77565,CCc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1,0,0.18981129,16873 -77596,COc1ccc(NC(=O)Nc2ccncc2)c(OC)c1,0,0.23885155,13314 -77606,COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccco2)cc1,0,0.6235304,1346 -77623,O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1,0,0.35401997,7016 -77627,CNC(=S)NNC(=O)c1cccc(N(C)C)c1,0,0.27346465,10960 -77656,c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.2759012,10818 -77658,N#CCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F,0,0.2851655,10278 -77671,O=C(O)CCC(=O)NCCc1cccc(Cl)c1,0,0.08937121,22984 -77689,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C,0,0.3879384,5841 -77734,O=C(Cn1nnc(-c2ccccc2F)n1)NCc1ccco1,0,0.20348592,15843 -77767,Cc1ccc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2C)cc1,0,0.287253,10150 -77769,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C)s1)C(=O)N2,0,0.44224548,4275 -77774,CC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1,0,0.2622244,11721 -77794,O=c1c2ccccc2nnn1Cc1ccc(Br)cc1,0,0.3112391,8908 -77801,Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)cc1,0,0.36871344,6506 -77817,CSc1ccccc1C(=O)N1CCc2ccccc2C1,0,0.36620834,6583 -77835,C=CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccccc1,0,0.14202602,20305 -77860,Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1C,0,0.3830319,6004 -77866,CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.21548726,15020 -77871,COc1cccc(OCC(Cn2c(C)nc3ccccc32)OC(C)=O)c1,0,0.24412529,12974 -77872,CCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1,0,0.19475335,16494 -77893,O=C(NCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.15791807,19189 -77894,O=C(CCn1cnnn1)Nc1ccc(Cl)cc1Cl,0,0.35594,6937 -77896,Cc1cccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1C,0,0.41597313,4979 -77901,COc1ccc(NC(=O)c2ccccc2SC)cc1,0,0.23308747,13728 -77902,Cc1ccccc1NC(=O)N1CCc2ccccc2C1,0,0.3054641,9199 -77908,CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.13190074,20999 -77921,Cc1ccc(C(=O)NCCCNc2ccccc2[N+](=O)[O-])cc1,0,0.28888595,10059 -77926,CCc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CC2)cc1,0,0.25794885,11990 -77951,Fc1ccc(COc2ccccc2CNc2nn[nH]n2)cc1,0,0.32891873,8063 -77970,CC(NC(=O)c1ccnn1C)C1CCCO1,0,0.15597896,19347 -77986,COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1,0,0.14061153,20397 -78025,CCOC(=O)CCC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br,0,0.26121044,11775 -78036,CC(C)(C)CNc1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.2395001,13280 -78040,CCn1c(CSCc2ccccc2)n[nH]c1=S,0,0.16155802,18925 -78057,COCCn1cc(C(=S)N2CCCCC2)c2ccccc21,0,0.27267444,11016 -78065,Cc1oc2c(C)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1,0,0.4589026,3872 -78068,CCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.35397187,7018 -78073,CCc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1,0,0.49721962,3127 -78084,Cc1ccc(SC(C)C(=O)NCc2ccc(F)cc2)cc1,0,0.23181328,13816 -78099,CN(C(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1,0,0.38440046,5952 -78108,CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C(N)=O,0,0.19753371,16278 -78140,COc1ccc(CCNC(=O)c2ccccc2SC)cc1,0,0.2277451,14127 -78179,CCOC(=O)C1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,0,0.2475783,12727 -78184,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.12436371,21431 -78188,Cc1cc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)no1,0,0.18020655,17578 -78201,CCOc1cc(CNCC(C)C)c(Cl)cc1OCC(=O)Nc1ccccc1,0,0.3996463,5452 -78217,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1ccc(Cl)cc1,0,0.13030946,21094 -78228,O=C(CN1CCOCC1)Nc1ccc([N+](=O)[O-])cc1Br,0,0.1413517,20352 -78235,CCOC(=O)c1cnn2c(N)c(C#N)cnc12,0,0.23751774,13395 -78279,COc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1,0,0.33481812,7801 -78294,CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,0,0.24602811,12841 -78297,N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1,0,0.19833352,16218 -78354,COc1ccc(NC(=O)Nc2ccc(F)cc2)c(C)c1,0,0.2189985,14744 -78382,COc1ccccc1NC(=O)Nc1ccccc1C(N)=O,0,0.27479535,10882 -78386,COc1ccccc1NC(=O)Nc1cc(F)ccc1F,0,0.3779738,6147 -78403,Cc1nc2ccccc2nc1OCc1cccc([N+](=O)[O-])c1,0,0.5267393,2657 -78410,COc1cc(NC(=S)NC(C)(C)C)c(OC)cc1Cl,0,0.316525,8647 -78441,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1,0,0.48620355,3316 -78461,Cc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1,0,0.26062205,11813 -78464,COC(=O)Cc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,0,0.43097702,4595 -78476,S=c1[nH]nc(CCSCc2ccccc2)n1-c1ccccc1,0,0.21940395,14712 -78485,CCCNC(=O)Nc1ccc(NC(C)=O)cc1,0,0.19263215,16663 -78495,COc1ccc(NC(=O)NC2CCCCC2C)cc1,0,0.29341036,9824 -78529,CC(=O)N(CCC1(c2ccc(C)cc2)CCOC(C(C)C)C1)Cc1ccco1,0,0.23925343,13292 -78562,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccccc2C)cc1,0,0.23316023,13725 -78599,CCOc1ccc2ccccc2c1CNc1nnnn1CC,0,0.28605607,10220 -78607,CCCCc1nnc(NC(=O)C(=O)OCC)s1,0,0.18452974,17262 -78614,Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12,0,0.4349145,4479 -78619,C=CCNC(=S)NNC(=O)c1ccc(C)c(Cl)c1,0,0.2178964,14840 -78635,CCOc1ccc(NC(=O)CNC(=O)c2cccs2)cc1,0,0.1348918,20792 -78653,CCOC(=O)C1=C(CNC(C)(C)CC(C)(C)C)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.27149427,11096 -78667,Cc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1,0,0.22887966,14033 -78672,CCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1,0,0.26341194,11640 -78678,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(C)CC2)c1,0,0.10565123,22412 -78692,COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1,0,0.25168183,12422 -78695,CCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-],0,0.19747424,16285 -78732,Cc1cc(C)cc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c1,0,0.15560268,19378 -78741,COc1ccc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.17724948,17802 -78755,CC(C)OC(=O)c1ccc(COC(=O)c2cnccn2)cc1,0,0.16576691,18616 -78759,COC(=O)c1ccc(COc2cccc(C)c2C)cc1,0,0.33275947,7899 -78769,COc1ccc(NC(=O)N2CCCCCC2)cc1,0,0.21148476,15287 -78818,CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2OC)cc1,0,0.25837943,11968 -78825,Cc1nn(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.34106034,7542 -78843,COc1ccc(-c2cc(-c3ccccc3)n[nH]2)c(O)c1,0,0.62179816,1365 -78865,Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.20333767,15851 -78869,CC(=O)N1CCc2ccccc2C1CC(=O)O,0,0.116072364,21892 -78881,Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1,0,0.10579958,22404 -78885,Cc1nn(C(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-],0,0.33972648,7591 -78888,COc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.55687076,2160 -78892,Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15640108,19314 -78905,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)c1ccccc1,0,0.24095264,13190 -79012,Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1,0,0.4354949,4461 -79028,COC(=O)c1sccc1NC(=O)COc1cccc(C)c1,0,0.247448,12740 -79047,COc1ccc(CCNC(=O)CSCc2c(F)cccc2Cl)cc1OC,0,0.0806568,23225 -79065,CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.44873148,4105 -79098,COc1cc(CNc2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1C,0,0.61155885,1469 -79105,O=C(Nc1cccc(O)c1)c1ccc(C(=O)c2ccccc2)o1,0,0.32776046,8123 -79118,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCOCC2)c1,0,0.08121313,23217 -79168,CC(C)CNC(=O)CC1Nc2ccccc2NC1=O,0,0.2521904,12389 -79181,COc1cccc(-c2nc(-c3cccs3)no2)c1,0,0.34722152,7294 -79193,CC(C)OCCCNC(=O)Cc1ccc(F)cc1,0,0.19655229,16341 -79199,CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1,0,0.37383857,6309 -79206,Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1,0,0.09850493,22698 -79234,Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1,0,0.390679,5748 -79240,COc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1,0,0.12629345,21313 -79242,O=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1,0,0.19639675,16354 -79248,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1,0,0.47625327,3489 -79284,Cc1cc(Cl)ccc1NC(=S)NC(C)(C)C,0,0.22796494,14105 -79309,COc1ccccc1C(C#N)N1N=C(C)CC1(C)C,0,0.34469926,7395 -79325,CCOC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1,0,0.23745665,13400 -79373,CC(C)NC(=O)c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.20914328,15448 -79378,O=C(Cc1ccccc1)NCC(=O)N1CCCCC1,0,0.13039577,21088 -79381,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1,0,0.16655323,18552 -79390,CCOc1ccccc1NC(=O)Cc1coc2ccc(C)cc12,0,0.45301557,4001 -79437,O=C(NCc1ccco1)C(=O)c1c[nH]c2ccccc12,0,0.36122784,6754 -79464,CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2,0,0.32662106,8178 -79477,CC(C)c1ccccc1OCCNC(=O)c1cncc(Br)c1,0,0.20428818,15792 -79488,O=C(CNC(=O)c1ccco1)Nc1ccc(F)cc1,0,0.07933285,23249 -79493,O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1,0,0.40588218,5273 -79509,O=c1c2ccccc2nnn1Cc1ccc(F)cc1,0,0.25648323,12094 -79512,CC(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.28028706,10577 -79513,COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1,0,0.2691529,11259 -79527,Cc1cccc(NC(=O)/C(C#N)=C\c2cn(CC(=O)O)c3ccccc23)c1,0,0.43630585,4447 -79546,CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1,0,0.20465295,15763 -79550,CNc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1,0,0.40799925,5212 -79554,CC(C)OCCCNC(=O)NC(=O)c1ccc(Cl)cc1,0,0.20527579,15716 -79557,CC(=O)Nc1ccc(C(=O)NCCCOC(C)C)cc1,0,0.17975049,17612 -79582,CC(=O)Nc1ccc(NC(=O)C2(C)CC2(Cl)Cl)cc1,0,0.1364886,20671 -79600,Cc1ccc(OCCSc2ncccn2)c(C)c1,0,0.253093,12326 -79602,COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1,0,0.15015596,19786 -79608,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccccc1Cl,0,0.23233151,13783 -79610,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1,0,0.31624654,8666 -79614,COc1cc(NC(=S)NCCN2CCOCC2)cc(OC)c1OC,0,0.23699757,13430 -79618,COc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl,0,0.30540827,9203 -79624,O=C(c1cc2cc(Br)ccc2o1)N1CCCCC1,0,0.29813856,9593 -79639,CS(=O)(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-],0,0.26735842,11363 -79640,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.18713535,17065 -79653,CN1CCN(NC(=O)Nc2cccc(Cl)c2Cl)CC1,0,0.28975514,10006 -79662,C=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1,0,0.27964893,10613 -79666,Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(F)cc2)cc1,0,0.13660331,20659 -79670,CC(Oc1ccc(Br)cc1)C(=O)Nc1ccncc1,0,0.17108198,18222 -79672,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1,0,0.39555284,5599 -79704,CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCC2,0,0.33761224,7679 -79713,COc1ccc(/C(N)=N/OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC,0,0.43910503,4367 -79716,O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl,0,0.6739049,899 -79717,NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2cc(F)cc(F)c2)CC1,0,0.23025708,13934 -79743,O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl,0,0.50771236,2955 -79758,Cc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)no1,0,0.27654856,10782 -79767,CCC1CCCCN1C(=O)CSc1nc(N)cc(N)n1,0,0.22107533,14568 -79769,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccccn2)c1,0,0.22705139,14176 -79796,Cc1cccc(NC(=O)CN2C(=O)CSC2=O)c1,0,0.09632226,22776 -79814,CCCCNC(=O)C(=O)NCCCn1ccnc1,0,0.17203099,18167 -79815,CCOC(=O)c1cccc(NC(=O)Nc2ccc(OCC)cc2)c1,0,0.28398815,10358 -79818,COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1,0,0.19847588,16206 -79826,CCOC(=O)Cn1c(=O)oc2ccc(C)cc21,0,0.16272958,18826 -79829,Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.3514083,7111 -79839,O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.24678084,12793 -79858,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21,0,0.21457896,15092 -79883,CNC(=S)Nc1ccc([N+](=O)[O-])c(C)c1,0,0.31840533,8557 -79896,CCOC(=O)/C(=C\c1ccc(C)cc1)NC(=O)c1ccccc1,0,0.20759414,15556 -79944,O=C(Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,0,0.41779298,4924 -79950,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1OC,0,0.2806844,10557 -79956,Cc1c(O)c2ccccc2oc1=O,0,0.43308523,4536 -79960,COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2ccc(O)cc2)C1=O,0,0.6130931,1450 -79971,COc1ccc(NC(=O)NCCC2=CCCCC2)cc1,0,0.20616469,15663 -79997,C/C=N\NC(=O)COc1cc(C)ccc1C,0,0.39790502,5507 -80008,COc1ccccc1NC(=O)CCCc1nc(-c2ccc(OC)c(OC)c2)no1,0,0.22011031,14656 -80009,O=C(c1ccccc1Cl)N(Cc1ccccc1F)N1C(=O)CCCC1=O,0,0.30206454,9393 -80047,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(C)(F)F,0,0.22419731,14364 -80054,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)cc2)n1,0,0.13138315,21037 -80070,CC(C)Nc1nc(NC(N)=S)nc(NC(C)(C)C)n1,0,0.25637862,12098 -80125,Cc1cccc(NC(=O)NC2CC3CCC(C2)N3Cc2ccco2)c1,0,0.22992179,13961 -80126,CCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1ccco1,0,0.1976739,16261 -80129,O=C(NCCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CC1,0,0.1341917,20842 -80178,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br,0,0.41720805,4940 -80189,CCCCNC(=O)N1CCN(Cc2cccc(F)c2)CC1,0,0.1531857,19557 -80190,CCOc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.23176019,13821 -80208,Cc1ccc(C(=O)N2CCOCC2)c(F)c1F,0,0.11798687,21789 -80213,CNC(=S)Nc1cccc([N+](=O)[O-])c1,0,0.30404297,9273 -80227,COC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(OC)cc3)C2=O)cc1,0,0.21845293,14783 -80231,COCCNC(=O)C(c1ccncc1)N(C(=O)c1sc(C)nc1C)c1cccc(C)c1,0,0.39728546,5523 -80239,Cc1nn(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl,0,0.24778414,12713 -80245,Cc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1,0,0.28111848,10530 -80259,COc1ccc(C)cc1NC(=O)Nc1ccccc1SC,0,0.38649333,5893 -80292,COCCNC(=S)Nc1ccccc1Cc1ccccc1,0,0.4437566,4230 -80297,COC(=O)NNC(=S)Nc1ccc(Br)cc1,0,0.42157573,4826 -80300,Cc1ccc(C(=O)NC(=S)NCc2cccnc2)c(C)c1,0,0.29380175,9809 -80308,O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccnc1,0,0.16365957,18757 -80329,Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C\C(=O)O)cc3)CC2)c1,0,0.3301654,8007 -80337,COc1ccc2c(c1)-c1nc(N)sc1CC2,0,0.5686696,2003 -80341,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F,0,0.148143,19923 -80372,Cc1cc(C)n2nc(C(=O)Nc3ccn(Cc4ccccc4C)n3)cc2n1,0,0.6224339,1359 -80384,CCOC(=O)C1CCCN(C(=O)CSc2ccc(C)cc2)C1,0,0.11045059,22205 -80386,O=C(CS(=O)c1ccccc1[N+](=O)[O-])Oc1ccc(Br)cc1,0,0.46315542,3764 -80389,NC(=O)c1cc(N=Nc2c(N)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)ccc1Cl,0,0.6114417,1472 -80390,COC(=O)c1cn(C(=O)c2ccc(C)cc2C)c2ccccc12,1,0.4229873,4796 -80391,Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1,0,0.21788782,14841 -80392,COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.7284435,570 -80421,CCOc1ccc(N(Cc2ccc(OC)c(OC)c2)C(=O)c2ccco2)cc1,0,0.5400243,2441 -80430,O=C(O)CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1,0,0.17984036,17605 -80454,COCCCNC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N,0,0.5484711,2285 -80478,C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1,0,0.28124577,10520 -80488,Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1,0,0.3075649,9083 -80522,CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1,0,0.16431163,18714 -80550,Cc1ccccc1N=C(NO)c1nonc1N,0,0.33349383,7866 -80553,Cc1ccc(NC(=S)N2CCCCC2CO)cc1C,0,0.33291218,7894 -80569,COc1ccc(Cl)cc1C(Nc1cccnc1)c1ccc2cccnc2c1O,1,0.88755715,80 -80578,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1,0,0.3039986,9275 -80598,CCOCCCNC(=S)NCCCNc1nc2c(C)c(C)ccc2cc1C#N,1,0.7612421,423 -80608,COc1cccc(NC(=S)NNC(=O)CCn2cc([N+](=O)[O-])cn2)c1,0,0.34065014,7558 -80616,Cc1nnc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)s1,0,0.27549717,10838 -80620,Cc1ccccc1N=C1c2ccccc2C(=O)C1[N+](=O)[O-],0,0.6833107,831 -80622,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,0.44721365,4148 -80634,CCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.13462423,20808 -80662,CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.27324897,10973 -80667,Cc1cc(C)cc(NC(=O)NC(C)C2CCCO2)c1,0,0.14225526,20294 -80670,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1,0,0.21036996,15375 -80683,O=C(NCCCn1ccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.13082704,21065 -80685,CC1(C)CC(=O)C(C2(O)C(=O)Nc3ccccc32)CO1,0,0.24517839,12897 -80729,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.068066336,23441 -80733,O=C(/C=C/c1cccs1)NC(=S)Nc1ccccc1,0,0.70217705,698 -80749,Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O,0,0.101255,22597 -80750,O=C(CNS(=O)(=O)c1ccccc1)NCc1cccnc1,0,0.18322834,17335 -80779,COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)c(OC)c1,0,0.31194362,8878 -80793,CCOc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1,0,0.2716725,11084 -80867,CS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.263664,11625 -80876,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,0,0.20219645,15937 -80883,CCOc1cc(/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1O,0,0.61614454,1431 -80892,CC(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.16579604,18612 -80898,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1,0,0.24783729,12711 -80924,COc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1C,0,0.14538927,20096 -80931,CCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1,0,0.19396184,16551 -80942,COc1ccc(Br)cc1S(=O)(=O)NNC(=O)c1c(C)nc2ccccn12,0,0.3982229,5492 -80944,C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cccc(N)c1,0,0.547233,2313 -80945,O=c1[nH]c2ccc(F)cc2[nH]c1=O,0,0.41212383,5096 -80970,Cc1ccc(C2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2)cc1,0,0.4182487,4914 -80972,C=CCNC(=O)CC(=O)N/N=C/c1cccs1,0,0.28472188,10313 -80974,CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n32)cc1,0,0.24013442,13248 -80982,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1,0,0.28026867,10580 -81013,CCOc1cc(/C=C/C(=O)O)ccc1OCCO,0,0.22619197,14231 -81025,O=C(/C=C/c1ccccc1)N/C(=C\c1ccco1)C(=O)O,0,0.3194897,8512 -81026,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12680325,21289 -81034,COc1ccc(NC(=O)NCc2ccco2)cc1OC,0,0.24554239,12872 -81040,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2OC)cc1,0,0.32576692,8228 -81049,COc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O,0,0.19107687,16767 -81054,CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2C)cc1,0,0.39379576,5651 -81100,CC(C)n1c(S(=O)(=O)O)nc2ccccc21,0,0.20953253,15424 -81106,CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1,0,0.20972452,15414 -81133,Cc1c(NC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C,0,0.2482101,12691 -81143,CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1O,0,0.6053378,1554 -81149,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)CCn3cnnn3)C2)c1,0,0.15496081,19424 -81191,CC(C)N1CCN(Cc2cccc3nonc23)CC1CCO,0,0.14368518,20195 -81195,COc1ccc(OC)c(NC(=O)N2CCCC(C(=O)c3ccccc3OC)C2)c1,0,0.26279247,11679 -81218,O=C(CSCc1c(Cl)cccc1Cl)N1CCOCC1,0,0.10816018,22305 -81238,CCc1ccc(OCCCC(=O)Nc2cccc(C(=O)O)c2)cc1,1,0.1506478,19747 -81269,O=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1,0,0.15888269,19100 -81273,COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC,0,0.46656877,3683 -81283,CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)s1,0,0.19022079,16846 -81302,CCOP(=O)(OCC)C(Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1,0,0.39932936,5462 -81308,COP(=O)(OC)C(Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1,0,0.42309874,4791 -81316,C/C(=C\c1ccccc1)CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.3374722,7689 -81323,CC(C)c1csc(CN2CCC(CO)(Cc3cccc(F)c3)CC2)n1,0,0.23588377,13520 -81333,O=C(NC(=S)N1CCc2ccccc21)c1ccco1,0,0.27878255,10662 -81346,CCn1nc(C)c(CN2CCN(Cc3ccsc3)C(CCO)C2)c1C,0,0.22415577,14368 -81396,CCOc1ccc(NC(=O)NNC(=O)C2CCC(C(C)(C)C)CC2)cc1,0,0.12352788,21483 -81398,FC(F)(F)c1cccc(Cc2noc(CN3CCSCC3)n2)c1,0,0.14590248,20069 -81412,Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.33674482,7720 -81428,COc1ccc(CC(=O)Nc2ccc(OC(C)=O)cc2C(=O)O)cc1,0,0.13147314,21030 -81446,Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1,0,0.26380375,11607 -81447,CS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.3258961,8222 -81456,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.2336594,13687 -81463,Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.3188613,8540 -81471,O=C1CC(c2ccccc2)CC(O)=C1C=Nc1ccccc1O,0,0.6008032,1602 -81482,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1,0,0.49134544,3233 -81498,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccc1O,1,0.8554641,137 -81510,CC1CC2=C(NC(=S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1,0,0.7138736,633 -81554,Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1,0,0.21077487,15343 -81610,COCCN(Cc1cn(C)nc1-c1ccccc1F)C(C)C,0,0.355023,6974 -81626,O=C(c1cc(COc2c(F)cccc2F)on1)N1CCSCC1,0,0.16342495,18785 -81630,CC(C)CN1CCN(Cc2c(F)cccc2Cl)CC1CCO,0,0.19020684,16849 -81653,CC(C)N1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.19216359,16689 -81728,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccn2-c2ccccn2)C1,0,0.28591284,10229 -81776,CC(C)CN1CCN(Cc2ccc(F)cc2Cl)CC1CCO,0,0.17760019,17775 -81785,Cc1ccc(-n2cc(CN3CCNC(=O)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.46706632,3673 -81817,CCOC(=O)C1CCCN(C2CCN(Cc3nc(Cc4ccccc4)no3)CC2)C1,0,0.09454691,22832 -81860,O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCO1,0,0.13830958,20551 -81895,COc1ccc(-c2nn(-c3ccccc3C)cc2CNC(C)c2cn(C)nc2C)cc1F,0,0.40942654,5172 -81916,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(N3CCCC3)s2)C1,0,0.21044855,15367 -81929,CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2)c(C)n1,0,0.42455262,4759 -81935,Cc1ccc(C)c(-n2cc(CNC(C)Cn3cncn3)c(-c3ccccc3)n2)c1,0,0.55479205,2187 -81969,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCCC1CCO,0,0.08406665,23138 -82004,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC(O)CO)CC1,0,0.23274845,13752 -82040,Cc1ccc(CN(C)C(=O)CC2C(=O)NCCN2CC2CCCCC2)cc1,0,0.101605356,22587 -82066,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)COC)CC1,0,0.109152205,22266 -82068,Cc1ccc(-n2cc(CN3CCN(C(=O)c4ncn[nH]4)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.47976717,3411 -82082,Cc1nn(C)c(C)c1CN(Cc1nc(-c2ccc(F)cc2F)oc1C)C1CC1,0,0.29693902,9654 -82090,CCN(CCn1cccn1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.2868058,10180 -82130,CCC1CCCCN1Cc1nc(Cc2ccccc2Cl)no1,0,0.22394028,14383 -82144,COc1cccc(C(=O)N2CCN(Cc3nc(CC4CC4)no3)CC2)c1,0,0.099930905,22638 -82169,Cc1nn(C(C)C)c(C)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.2814401,10507 -82182,COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2sccc2C)C1,0,0.3054203,9202 -82218,COC(=O)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.17153051,18203 -82240,COc1cccc(CN2CCN(C3CCOCC3)CC2CCO)c1,0,0.09673294,22758 -82272,CCCn1cc(CN2CCC(Cc3ccccc3)(C(=O)OCC)CC2)c(C)n1,0,0.23909478,13297 -82286,CC(C)CCN1CCN(Cc2cn[nH]c2C2CCCCC2)CC1CCO,0,0.17263766,18133 -82339,CCN(Cc1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.32088077,8444 -82361,CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CNC(N)=O)cc1,0,0.27708358,10759 -82366,Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1,0,0.15132198,19702 -82380,COc1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc(OC)c1,0,0.23268266,13757 -82396,CCOC(=O)c1[nH]ncc1CN1CCN(Cc2ccccc2)C(CCO)C1,0,0.15378965,19523 -82401,COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)C(C)C,0,0.18570364,17172 -82402,COC(=O)c1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,0,0.18006992,17589 -82405,CCc1ccc(CN(C)C(=O)CCc2nnc(CCc3cccc(OC)c3)o2)nc1,0,0.14552142,20087 -82406,Cc1cccc(CCNC(=O)CCc2nnc(CCc3ccccc3)o2)n1,0,0.108225904,22303 -82415,CN(Cc1nc(-c2cccc(Cl)c2)no1)C1CCOCC1,0,0.14086306,20383 -82425,O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1cnccn1,0,0.29230374,9875 -82516,Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,0,0.2115513,15282 -82579,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,0,0.16767484,18477 -82599,Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1,0,0.49044198,3255 -82622,CC(=O)Nc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,0,0.19621083,16372 -82641,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.09361361,22864 -82646,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CSc2ccccn2)C1,0,0.13285401,20933 -82651,C=CCNC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.17193136,18172 -82671,CC(NC(=O)CCc1nnc(C2CCCCC2)o1)c1ccc(F)cc1,0,0.10354926,22509 -82678,CC(C)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1CCO,0,0.17771232,17770 -82711,COc1ccc(-c2[nH]ncc2CNCCn2cccn2)c(F)c1,0,0.3579069,6868 -82713,CSc1cccc(CN2CCCC(CNC(=O)c3ccc(F)cc3)C2)c1,0,0.17885128,17678 -82721,Cc1ccc(-n2cc(CN3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)cn2)cc1,0,0.4858636,3320 -82725,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)c1,0,0.16773467,18471 -82732,Cc1cc(C)n(CCN(C)c2nc3nonc3nc2N2CCCCC2)n1,0,0.31453547,8753 -82734,COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1,0,0.117499754,21818 -82739,COCCNC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1,0,0.17005028,18311 -82745,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cnn(C)c2)C1,0,0.20371522,15830 -82748,COc1ccc(C(=O)C2CCCN(C(=O)C3CCOCC3)C2)c(C)c1,0,0.10461325,22458 -82776,Cc1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2CCO)cc1,0,0.30050346,9459 -82779,CSc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)cc1,0,0.23140104,13847 -82816,CC(=O)c1cccc(CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.23534529,13581 -82843,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)COC)CC1,0,0.21290044,15203 -82850,O=C(NCC1CCCN(Cc2cccc(OCCO)c2)C1)c1ccc(F)cc1,0,0.18188362,17445 -82866,CN(Cc1ncc[nH]1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.31788284,8580 -82895,COc1ccccc1C(=O)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1,0,0.38880306,5810 -82910,COC(=O)c1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1,0,0.19932888,16134 -82935,Clc1ccccc1Cc1noc(CN2CCCCC2c2ccccn2)n1,0,0.18306082,17343 -82941,CCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1,0,0.4066338,5249 -82949,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccccn2)cc1,0,0.16505393,18655 -82978,CN(CCc1cn[nH]c1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.14798968,19937 -83049,COc1ccc(C(=O)C2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1,0,0.41712624,4941 -83052,Cc1nnsc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.16921408,18376 -83053,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)cc1OC,0,0.12746903,21251 -83068,COc1ncccc1C(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1,0,0.18371695,17308 -83071,Cc1nn(C(C)C)c(C)c1CN1CCN(Cc2ccsc2)C(CCO)C1,0,0.16910698,18385 -83072,O=CN1CCCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,0,0.15702814,19255 -83085,COc1ccc(-c2[nH]ncc2CNCc2cc(C)n(C)n2)c(F)c1,0,0.28697708,10170 -83087,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2ccnc2)cc1,0,0.1418152,20323 -83090,OCC1(Cc2ccc(Cl)cc2)CCN(CCCc2ccccc2)CC1,1,0.28734255,10144 -83126,COc1cc(CN2CCC(CO)(CCOc3ccccc3)CC2)cc(OC)c1OC,0,0.28880668,10061 -83147,COc1cc(-c2nc(CN3CCCN(C(=O)c4ccco4)CC3)c(C)o2)ccc1F,0,0.1812144,17503 -83164,Cc1ccccc1CC1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1,0,0.34036803,7569 -83172,CSCCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1,0,0.17259946,18136 -83182,COc1ccc(CCc2nnc(CCC(=O)NCCc3ncccc3C)o2)cc1,0,0.076110646,23323 -83186,CC(C)CCN1CCN(Cc2ccc(Sc3nncn3C)o2)CC1CCO,0,0.12795182,21219 -83208,O=C(CCc1nnc(CCCc2ccccc2)o1)NCC(F)(F)F,0,0.09265625,22889 -83222,CCn1cc(CN2CCN(Cc3cccc(OC)c3)C(CCO)C2)c(C)n1,0,0.21697356,14897 -83240,O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1ccccn1,0,0.10389979,22491 -83253,Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3ccc(F)cc3)n2)cc1,0,0.5038237,3012 -83267,Cn1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)c(-c2ccccc2)n1,0,0.2733423,10969 -83272,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC,0,0.111334555,22169 -83306,C=CCNC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.22601631,14245 -83308,CSc1cccc(CN2CCN(Cc3ccccc3)C(CCO)C2)c1,0,0.2741016,10923 -83316,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(O)cc2)CC1,0,0.28417352,10346 -83334,O=C(c1ccc(Cl)cc1)C1CCCN(C2CCSCC2)C1,0,0.28830442,10089 -83338,C#CCN(CC=C)C(=O)CCc1nnc(COc2ccccc2)o1,0,0.15487091,19430 -83346,COc1cc(CN2CCN(C(C)C)C(CCO)C2)ccc1OCc1ccccc1,0,0.22913867,14013 -83390,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)o3)C2)c1,0,0.16922352,18374 -83417,Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)n(C)n1,0,0.36403963,6658 -83461,Cc1cc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)o1,0,0.22668782,14196 -83483,CC(C)=CCN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO,0,0.26900744,11265 -83565,Cc1oc(-c2ccccc2Cl)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.21819857,14812 -83579,Cc1ccccc1CC1(CO)CCCN(Cc2c(C)nn(C)c2Cl)C1,0,0.33807305,7658 -83599,Cc1ccc(CN2CCN(Cc3cccc(C)n3)CC2CCO)cc1,0,0.17819501,17736 -83602,CN(Cc1ccccn1)Cc1nc(Cc2ccccc2Cl)no1,0,0.19134206,16749 -83617,CCC(CC)CN1CCN(CCC(C)C)C(CCO)C1,0,0.22856171,14058 -83676,CCC(COC)NCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C,0,0.48754463,3295 -83678,O=C(c1cccc(Cl)c1)C1CCCN(Cc2ccon2)C1,0,0.1313488,21041 -83734,COCCOC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1,0,0.46444866,3727 -83757,COc1ccc(-c2[nH]ncc2CN(Cc2nccn2C)C(C)C)c(F)c1,0,0.36883268,6504 -83768,Cc1cnc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)[nH]1,0,0.6097203,1493 -83793,C=CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1,0,0.12976438,21117 -83863,COC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O,0,0.23697472,13433 -83875,CC1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1,0,0.06850049,23436 -83879,CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)o2)s1,0,0.46254358,3778 -83895,Cc1ccc(N=C2SC(C(=O)O)CC(=O)N2C)cc1C,0,0.2543313,12241 -83908,COc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0,0.29911095,9535 -83925,CC1=NCCN1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C,0,0.4282782,4662 -83930,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,0,0.53695625,2493 -83978,CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O,0,0.6937377,758 -83996,Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1,0,0.30168262,9409 -84001,CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.55869305,2138 -84005,Cc1cc(C)c(S(=O)(=O)Nn2cnnc2)c(C)c1,0,0.24144532,13148 -84031,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15871935,19116 -84032,COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1OC,0,0.91034365,46 -84038,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C)n1,0,0.1340922,20848 -84043,CCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O,0,0.9463315,15 -84074,CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCc1ccco1,0,0.4047741,5307 -84099,Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0,0.56110495,2097 -84111,CCC1C(=O)CC(c2ccccc2)NC1c1ccccc1,0,0.28021672,10584 -84114,CC(C)C(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.15040489,19766 -84151,Fc1ccc(-c2nnc(SCc3cccnc3)o2)cc1,0,0.08307874,23168 -84168,CCCN(CCC)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1,0,0.48552305,3326 -84190,CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2,0,0.17191824,18174 -84226,COc1cc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1OC,0,0.3361739,7739 -84228,CC(CC(=O)C1C(C)C=CCC1(C)C)NNC(N)=O,0,0.24841827,12676 -84245,COc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,0,0.26061383,11815 -84247,O=S(=O)(Nc1nccs1)c1ccc(Br)cc1,0,0.2901499,9984 -84248,CC(C)CC(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.19931443,16135 -84251,CC(=O)NC(CCCCNC(=S)NC1CCCCC1)C(=O)O,0,0.18330856,17332 -84261,CC1CCCC(C)N1C(=O)Cn1cc(C#N)c2ccccc21,0,0.2533118,12310 -84262,CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(Br)cc1,0,0.49277452,3204 -84263,CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)O)cc1,0,0.24477959,12926 -84266,O=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1,0,0.1747583,17997 -84267,COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1,0,0.3138128,8800 -84272,CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.23523201,13589 -84275,O=[N+]([O-])c1cc2c(cc1Br)CCN2,0,0.38056272,6077 -84288,NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1,0,0.20737138,15573 -84295,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCC2,0,0.15515979,19409 -84343,COP(=O)(OC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl,0,0.37085855,6424 -84344,O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.13397835,20858 -84358,CCc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)NCc3ccco3)cc2c1,0,0.3832885,5994 -84379,Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1C,0,0.2198396,14680 -84396,COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O,0,0.9094309,49 -84406,CS(=O)(=O)n1nc(-c2ccco2)nc1N,0,0.18240339,17402 -84416,O=C(COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1,0,0.105207354,22436 -84428,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.15031947,19774 -84431,CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2502574,12539 -84438,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1NC(C)=O,0,0.3955234,5602 -84441,O=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,0,0.2782311,10690 -84445,CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,0,0.1989296,16169 -84448,CCNc1nc(NCC)nc(OCC(=O)O)n1,0,0.15739462,19226 -84466,O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccs1,0,0.32781324,8117 -84475,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc(F)cc1,0,0.36852443,6510 -84481,CC(C)Oc1ccc(C2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1,0,0.15852839,19138 -84487,CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.43697807,4422 -84491,C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1,0,0.24842504,12675 -84492,COc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.14598735,20063 -84535,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,0,0.3282904,8099 -84539,Cc1ccc(N2C(=O)SC(N(CC(=O)O)c3ccc(C)cc3)C2=O)cc1,0,0.15772833,19201 -84541,O=S(=O)(NN=C1CCCCC1)c1ccccc1,0,0.15151466,19685 -84570,O=C(O)COc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O,0,0.7868341,323 -84571,Cc1cc(C)c(S(=O)(=O)NCCc2ccccc2)c(C)c1,0,0.36106038,6760 -84591,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccc(O)cc1,0,0.4408756,4313 -84594,O=C(O)COCC(=O)Nc1ccccc1-c1ccccc1,0,0.17077516,18250 -84603,CS(=O)(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.259786,11877 -84642,O=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1,0,0.25941133,11903 -84643,Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1,0,0.19074532,16798 -84669,CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCCC2)cc1,0,0.13188203,21001 -84697,Cc1cc(S(=O)(=O)n2ccnc2)c(Cl)cc1Cl,0,0.28792208,10116 -84705,CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1,0,0.3268067,8170 -84726,CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCc3ccco3)cc2c1,0,0.21648097,14947 -84731,COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1,1,0.19344458,16597 -84752,O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl,0,0.40432838,5317 -84758,CCc1cccc2c(=O)c(C(=O)NCCCOC)c[nH]c12,0,0.2618604,11734 -84765,CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O,0,0.06894772,23432 -84769,Cc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.08363853,23154 -84771,O=C(O)CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1,0,0.18015638,17584 -84784,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1NC(C)=O,0,0.31878182,8546 -84794,CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.30375716,9286 -84802,COc1cc(C)ccc1S(=O)(=O)N1CCCCCC1,0,0.20522156,15720 -84811,CC(C)C1Nc2ccc(C(=O)O)cc2C2C=CCC21,0,0.16422807,18721 -84837,COc1ccc2cc(CN(CC3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2c1,0,0.4417314,4289 -84843,CC1=NC(=O)C(N=Nc2ccccc2C(=O)O)N1c1ccccc1,0,0.14619157,20048 -84853,CCn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21,0,0.2874675,10138 -84861,CC(Sc1nnc(COc2ccc([N+](=O)[O-])cc2)n1C)C(=O)O,0,0.21863566,14775 -84875,Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NCCCN(C)C)cc1,0,0.44033957,4325 -84919,Cc1[nH]nc(Nc2ccc(O)cc2)c1[N+](=O)[O-],0,0.46337754,3759 -84926,CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.23417553,13652 -84931,CCC(=O)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O,0,0.3757209,6237 -84971,CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1,0,0.19206941,16700 -84986,COCc1cc(C)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c1C#N,0,0.30509126,9220 -84990,CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OC)cc2)n1,0,0.44850722,4113 -84996,COCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O,0,0.26262993,11695 -85023,O=[N+]([O-])c1cccc(Nc2nc(Cl)nc(Cl)n2)c1,0,0.5059684,2979 -85048,C=CCNC(=S)NNC(=O)CCC(O)COCCC(C)C,0,0.37452185,6283 -85052,Cc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)o1,0,0.33078605,7980 -85075,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,0,0.25428122,12244 -85094,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.21130282,15303 -85100,O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.1480054,19936 -85101,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCC2CCCO2)cc1,0,0.16760384,18484 -85107,CC(C)C(Nc1ncnc2c1oc1ccccc12)C(=O)O,0,0.26938987,11245 -85124,O=C(CCc1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.24238597,13091 -85135,O=S(=O)(c1ccc(Cl)s1)N1CCCCC1,0,0.2507056,12501 -85137,O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1,0,0.20233306,15926 -85143,O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)nc1,0,0.3020608,9394 -85144,CCOC(=O)C(=CN=C(N)Nc1nc2ccccc2o1)C(=O)OCC,0,0.30588785,9173 -85195,Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1,0,0.56893605,2000 -85196,Nc1ccc(-c2nc3cc(N)ccc3s2)cc1,0,0.6488443,1121 -85211,COc1ccc(Cl)cc1NC(=O)C1COc2ccccc2O1,0,0.33831552,7649 -85213,O=C(/C=C/C=C/c1ccccc1)CC1(O)C(=O)Nc2ccccc21,0,0.6341535,1253 -85221,CCCCc1ccc(/C=C(\C#N)C(N)=S)s1,0,0.66508913,973 -85236,C=C(Br)Cn1cnc2ccccc21,0,0.29605767,9698 -85255,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl,0,0.7954133,286 -85256,COCCNC(=O)/C(C#N)=C/c1cc(C(C)C)c(OC)cc1C,0,0.4941573,3179 -85260,CC1=C(C(=O)OCC2CCCO2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1,0,0.23703952,13426 -85273,O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.19518669,16450 -85315,NC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1,0,0.19900148,16156 -85331,CC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)cc1,0,0.18922383,16912 -85351,Cc1cc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c(C)c1,0,0.094470516,22838 -85369,COc1ccccc1NC(=O)C(=O)N1CCCC1,0,0.16938508,18360 -85370,Cc1cc(F)ccc1NCc1ccc([N+](=O)[O-])cc1,0,0.29533884,9730 -85372,CCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,0,0.6978405,736 -85390,COc1ccc(NC(=O)/C(=C\c2ccncc2)NC(=O)c2ccccc2)cc1,0,0.23961468,13276 -85397,CCNC(=S)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,0,0.09790517,22727 -85448,CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,0,0.61389816,1443 -85455,Cc1cc(C)nc(NC(=O)c2c(Cl)cccc2Cl)n1,0,0.45034748,4075 -85491,CC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1,0,0.13029307,21095 -85502,Cc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1,0,0.2077069,15548 -85527,COC(=O)c1ccc(NC(=S)N2CCCC2)cc1,0,0.24052645,13221 -85535,CCCCCCCc1ccc(-c2ccc(O)cc2)nc1,0,0.46198022,3796 -85556,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccncc1,0,0.2646433,11551 -85560,CCOc1ccc(OCC)c(S(=O)(=O)n2cc(C)nc2CC)c1,0,0.37700748,6184 -85569,Cc1c2ccccc2cc[n+]1CCCS(=O)(=O)[O-],0,0.3342354,7828 -85579,CCN(CC)C(=O)CSc1nc(C)cc(C)n1,0,0.19322242,16617 -85591,CC1=CC(C)C(C(=O)O)C(C(=O)Nc2cccnc2)C1,0,0.19372885,16569 -85639,COC(=O)c1c(NC(=O)c2ccccc2)sc(C(N)=O)c1C,0,0.3344991,7817 -85649,S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1ccccc1,0,0.2744069,10905 -85651,COC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.22970665,13977 -85665,CCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.08758325,23045 -85682,CC(C)NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.17420073,18038 -85694,NC(=O)c1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1,0,0.31613588,8670 -85695,CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O,1,0.3708779,6422 -85721,COc1cc(SC)ccc1C(=O)N1CC(C)OC(C)C1,0,0.21980375,14683 -85728,CCN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1,0,0.19917591,16146 -85735,COCCNC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1,0,0.3532808,7041 -85769,CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,0,0.3377968,7671 -85780,O=C(NCCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.2632858,11650 -85794,Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl,0,0.19411924,16537 -85795,COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(OC)c1OC,0,0.33380836,7847 -85800,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)s1,0,0.36806792,6521 -85838,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Cl)c2)n1,0,0.34914553,7210 -85843,CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C,0,0.48704723,3305 -85845,CCCCNc1cnn(-c2ccccc2)c(=O)c1Cl,0,0.30478007,9238 -85867,COc1ccc2c(c1OC)C(=O)N(c1ccccc1)C2=O,0,0.6004986,1607 -85875,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2656722,11481 -85884,CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.25708944,12059 -85885,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1,0,0.20391476,15819 -85901,Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1cccs1,0,0.43669277,4434 -85911,O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl,0,0.34518147,7375 -85915,C=CCn1c(O)c(C=Nc2ccccc2)sc1=S,0,0.36409336,6655 -85919,CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12,0,0.27289218,10998 -85924,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,0,0.112941176,22072 -85927,CC(=O)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1,0,0.44458747,4214 -85933,CC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccccc13)C2=O,0,0.31951717,8510 -85941,CCCn1c(SCCC(=O)O)nc2ccccc21,0,0.19822137,16224 -85950,COc1ccc(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1,0,0.22573745,14259 -85963,CC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.17596816,17910 -85967,COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1,0,0.242766,13066 -85968,CCN(CC)C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.095488474,22806 -85975,Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CCC3)cc1,0,0.2869495,10172 -85979,O=C(Cn1cnnn1)Nc1cccc([N+](=O)[O-])c1,0,0.21498403,15060 -86010,COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1,0,0.30855247,9039 -86034,CCOc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1,0,0.5517705,2232 -86061,O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O,0,0.14502719,20118 -86063,CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.271027,11136 -86099,COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(O)cc2)C1=O,0,0.57093155,1971 -86114,Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1C,0,0.084731355,23119 -86119,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.23688266,13439 -86134,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1,0,0.33663183,7723 -86152,Cc1cc(C)n2c(SCC(=O)NC3CCCCC3)nnc2n1,0,0.13970862,20460 -86170,COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cc2ccncc2)cc1,0,0.5094919,2933 -86178,CCOC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.31767577,8595 -86182,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1,0,0.5690054,1998 -86197,O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.33826745,7650 -86207,CCn1ncc(-c2cc(C(=O)O)no2)c1C,0,0.115025714,21950 -86217,Cc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-],0,0.37778613,6159 -86232,C=CCn1c(Cc2ccccc2)n[nH]c1=S,0,0.17499228,17977 -86235,COc1cc(SC)ccc1C(=O)Nc1cccc(C)n1,0,0.47882238,3435 -86266,CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.57222414,1949 -86276,O=c1[nH]cnc2scc(-c3ccc(Br)cc3)c12,0,0.5647553,2050 -86280,COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(C)=O,0,0.3277842,8121 -86288,C=CCn1c(CCc2ccc(OC(C)C)cc2)n[nH]c1=S,0,0.22316666,14437 -86356,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC,0,0.14938544,19832 -86376,COc1cccc(Cn2cc(N)cn2)c1,0,0.25012586,12553 -86402,CC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1,0,0.40498453,5300 -86411,COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1,0,0.3051633,9217 -86422,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1,0,0.44915694,4096 -86423,Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1,0,0.43161288,4576 -86440,COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1,0,0.55001676,2262 -86442,COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1,0,0.21420695,15117 -86443,O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccs2)cc1,0,0.32045564,8462 -86454,Cc1cc(C)cc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1,0,0.16239883,18863 -86455,COC(=O)c1ccc(NC(=S)NCC2CC2)cc1,0,0.23662467,13459 -86460,COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1,0,0.25668338,12083 -86466,O=C1NC(=Nc2ccc(O)cc2)S/C1=C/c1ccco1,1,0.81268793,236 -86467,N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1,1,0.49609658,3142 -86470,CCOc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,0,0.17069675,18255 -86472,COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(C(=O)O)cc1OC,0,0.1523531,19615 -86478,Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCC2)cc1,0,0.28871977,10065 -86500,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C,0,0.18214889,17424 -86501,Cn1c(O)c(N=NC(=N)N)c2ccccc21,0,0.4146641,5025 -86504,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,0,0.6345796,1246 -86513,CCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O,0,0.61804193,1404 -86518,O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1,0,0.2882239,10096 -86535,Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C,0,0.2277595,14126 -86540,O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.13989194,20446 -86576,CC(=O)Nc1nc(C)c(C(C)(C)C)s1,0,0.32153407,8415 -86578,O/N=C/c1ccc2ccccc2c1,0,0.61773175,1411 -86604,Cn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S,0,0.25868267,11947 -86616,COc1cc(C=O)ccc1OCC(=O)N1CCCC1,0,0.1540516,19503 -86621,COc1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cn1,0,0.60428727,1564 -86635,Cc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,0,0.26012158,11849 -86636,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,0,0.2748115,10880 -86671,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1,0,0.24866427,12653 -86680,COCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.3025034,9360 -86704,CC(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1,0,0.34846884,7241 -86707,Fc1ccc(Cn2cc(C(=S)N3CCOCC3)c3ccccc32)cc1,0,0.31700224,8629 -86708,COc1ccccc1C(=O)N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(=O)O)c1,0,0.13525271,20762 -86716,Fc1ccccc1Cn1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.31826404,8563 -86741,CCC(C(=O)NCc1cccnc1)c1ccccc1,0,0.17053607,18269 -86755,CNc1nc(C)nc(N/N=C/c2ccccc2)n1,0,0.5988429,1634 -86757,CC(C)Sc1nc2ccc(Br)cc2[nH]1,0,0.2703175,11191 -86760,COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc1,0,0.23057409,13911 -86787,CCc1cccc(CC)c1NC(=O)Cn1c(-c2ccc(F)cc2)noc1=O,0,0.517445,2806 -86801,O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.3461693,7325 -86813,Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1F,0,0.47253746,3551 -86815,CCCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C,0,0.162585,18842 -86830,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)CC1,0,0.39174563,5717 -86859,O=c1cc(NCCc2ccccc2)c2ccccc2o1,0,0.47982875,3409 -86865,CCCCCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2ccccc21,0,0.320286,8474 -86884,COc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1,0,0.5358103,2510 -86920,CCC(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1,0,0.30097464,9439 -86935,COC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1,0,0.24462442,12937 -86945,COc1ccccc1Cc1nc(-c2ccncc2)no1,0,0.12543684,21374 -86963,COCCNC(=O)C(c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21,0,0.16876179,18405 -86973,Cc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O,0,0.16197824,18896 -86977,CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl,0,0.49124992,3236 -86980,CC(=O)c1ccc2noc(-c3ccccc3)c2c1,0,0.38079756,6066 -86998,COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1,0,0.28232682,10445 -87007,CCOC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1,0,0.17433448,18028 -87024,Cc1cccc(C)c1OCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.20334218,15850 -87025,CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1,0,0.16340089,18787 -87027,CCn1c(OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.143557,20207 -87028,CCCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1,0,0.13547191,20748 -87033,COc1ccccc1C1C(C#N)=C(N)Oc2c1oc(CO)cc2=O,0,0.7013041,707 -87037,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.27802464,10699 -87063,O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)NCc1ccccc1,0,0.33074757,7981 -87068,CCOCCCNC(=S)N1C2CCC1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2,0,0.23547469,13563 -87083,CC(C)CNC(=S)N1CCN(c2nc3ccccc3s2)CC1,0,0.17886125,17676 -87093,COc1ccc(N(C(=O)C2CSC(=O)C2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1,0,0.34743324,7287 -87094,COc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,0,0.16967662,18337 -87131,Nc1cc(Cl)ccc1N1CCCCC1,0,0.27800956,10700 -87134,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1,0,0.5115767,2901 -87146,C/C(=N\NC(=O)CNc1ccccc1)c1ccccc1,0,0.5113082,2904 -87165,CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)c(F)c1,0,0.42542577,4733 -87180,CC(C)(C)NC(=O)Cn1c(Cl)nc2ccccc21,0,0.18180043,17449 -87185,Cc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1,0,0.30371955,9287 -87201,COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.20284677,15887 -87217,O=C(c1ccc(F)cc1)C(C(=O)N1CCCCC1)n1ccccc1=O,0,0.18560648,17183 -87228,CC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C,0,0.46950105,3615 -87255,Cc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1,0,0.48939276,3275 -87262,COc1cccc(N(C(=O)C2CSC(=O)C2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.30659676,9136 -87276,CC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1,0,0.23987074,13266 -87279,COc1ccc(C(=O)CN2C(=O)COc3ccccc32)cc1,0,0.20563418,15692 -87306,CC(C)(C)C(=O)NC(n1cnccc1=O)C(Cl)(Cl)Cl,0,0.3765072,6201 -87308,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc([N+](=O)[O-])cc1,0,0.14598697,20064 -87314,COc1ccc2oc(=O)c(C(=O)NCc3ccco3)cc2c1,0,0.319097,8532 -87326,Cc1c(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.24116683,13172 -87349,CCOc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1,0,0.3523782,7075 -87357,O=[N+]([O-])c1ccc(Cl)cc1N1CCOCC1,0,0.3680578,6522 -87367,COc1ccccc1C/C(N)=N/OC(=O)c1ccco1,0,0.22353512,14416 -87371,CC(=O)NC1(NC(C)=O)CCN(C)CC1,0,0.3061674,9157 -87375,O=C(COc1ccccc1)NC1CCS(=O)(=O)C1,0,0.19755621,16275 -87380,COCCCNC(=O)c1cc2cc(Br)ccc2oc1=O,0,0.3484362,7242 -87387,CCN(CC)C(=O)Oc1ccc(Cl)c2cccnc12,0,0.46102253,3818 -87390,CC(=O)NC1C(Oc2ccc(C=O)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.32739952,8138 -87409,COc1ccc(OC)c(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.113981105,22009 -87415,CC1(C)CC(=O)C(C=NCCN2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1,0,0.036202308,23630 -87420,O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1Cl,0,0.265671,11482 -87434,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC,0,0.5240409,2699 -87452,O=C(NCCCO)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0,0.21364407,15147 -87456,O=C(NCc1ccc2c(c1)OCO2)NC1CCCCC1,0,0.09503452,22819 -87487,CC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1,0,0.32820562,8101 -87490,Cc1cc(C)n(CC(O)COc2ccccc2C)n1,0,0.22586636,14252 -87511,CCOC(=O)Cn1nnnc1CN1CCN(c2ccc(OC)cc2)CC1,0,0.1309942,21059 -87520,Fc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1,0,0.56763023,2013 -87565,CCc1ccc2nc(Nc3ccc(OC)cc3OC)c(C#N)cc2c1,0,0.81030357,245 -87568,Cc1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1,1,0.65164423,1092 -87570,Cc1ccc2cc(N)ccc2n1,0,0.61165524,1465 -87593,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2[N+](=O)[O-])cc1,0,0.18970512,16879 -87603,O=C(CC1N=C(Cc2ccccc2)NNC1=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.27530426,10849 -87607,CC(=O)Nc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,0,0.39153305,5722 -87632,Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)n[nH]1,1,0.7786468,348 -87633,COC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.25214365,12393 -87640,S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCCCC1,0,0.32056808,8458 -87656,CC(C)c1nnc(SCC(=O)NC(C)(C)C)n1C,0,0.11839094,21766 -87703,Cc1cc(NC(=O)COc2ccccc2C)no1,0,0.1764384,17873 -87712,Cc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.311508,8898 -87749,CCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12,0,0.33655897,7726 -87772,CC(C)CC1=NN(C(=O)c2ccco2)C(O)(C(F)(F)F)C1,0,0.26565847,11484 -87777,CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1,0,0.3283926,8092 -87805,CC(C)(C)NCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.32401496,8303 -87844,NC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.476972,3474 -87847,CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1,0,0.39264065,5695 -87861,O=C(COc1ccc(Br)cc1)N(CCO)CCO,0,0.30249834,9361 -87867,O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1,0,0.43938968,4354 -87903,COC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(C(=O)OC)c1,0,0.31068754,8933 -87905,COc1ccccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.29920405,9531 -87906,COc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1,0,0.4551276,3948 -87920,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,0,0.2975726,9623 -87923,COc1ccc(-n2c(C)c(C(C)=O)c3cc(OCC(N)=O)ccc32)cc1,0,0.25937495,11905 -87938,Cc1cccc(NC(=O)c2ccc3nsnc3c2)c1C,0,0.50866026,2946 -87945,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3)cc2[nH]1,0,0.30256042,9355 -87949,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1,0,0.42405158,4767 -87981,CCC(CC(C)(C)O)C(=O)NNC(=S)Nc1ccccc1,0,0.20386577,15822 -87991,Cc1ccc(CNC(=S)Nc2cc(C(=O)O)ccc2C)cc1,0,0.24526106,12888 -87993,CCOc1ccc(C(=O)NCCN2CCOCC2)cc1,0,0.23178308,13818 -87997,COc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1,0,0.46163863,3806 -88014,CCCCC(CC)C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.42056575,4855 -88039,CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(C(C)=O)c2C)cc1,0,0.17818366,17738 -88043,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,0,0.18286972,17361 -88044,NC(=O)CCn1c2ccccc2c2ccccc21,0,0.19670412,16332 -88051,Cc1cccc(C(=O)NNC(=O)c2ccccc2C)c1,0,0.2896966,10011 -88059,COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O,0,0.4697867,3609 -88076,CC(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.25473672,12201 -88077,CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1,0,0.20935857,15433 -88088,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.11981875,21678 -88097,CN(Cc1ccccc1)C(=O)c1ccco1,0,0.23507039,13599 -88103,COc1ccc(CNc2ccc(Br)cc2)cc1,0,0.44339558,4237 -88105,CCOC(=O)c1c(NC(=O)CNC2CCCCC2)sc(C)c1C,0,0.15672481,19281 -88127,Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccc(F)cc3)c2n1,0,0.27525157,10853 -88133,CCCOC(=O)c1ccc(NC(=O)CC(C)(C)C)cc1,0,0.1805985,17551 -88138,COC(=O)CCC(=O)NN1C(=O)c2ccccc2C1=O,0,0.11425843,21988 -88154,C=C(C)C(=O)Nc1nnc(-c2ccccc2C)s1,0,0.2179407,14836 -88168,Cn1nnnc1SCC(=O)N1CCc2ccccc21,0,0.10555142,22420 -88216,COc1ccccc1Nc1ccncc1[N+](=O)[O-],0,0.4153547,5005 -88222,COCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1,0,0.16414267,18730 -88228,NC(=O)C1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1,0,0.14394286,20184 -88230,C=CCn1c(C(CCCC)CC(O)COCCC)n[nH]c1=S,0,0.19817297,16228 -88237,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccco1,0,0.21178143,15268 -88241,CC(=O)c1ccc(NC(=O)CSC(=S)N2CCCC2)cc1,0,0.16514085,18650 -88252,O=C1CC(c2ccccc2)CN1C(=O)c1cncc(Br)c1,0,0.21644679,14951 -88260,OCCCc1n[nH]c(=S)n1-c1ccccc1,0,0.15832825,19153 -88298,CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O,0,0.60951656,1495 -88301,CCCCNC1=CC(=O)C(=O)c2ccccc21,0,0.6169987,1418 -88323,CC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C,0,0.3331019,7885 -88325,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1,0,0.6446897,1152 -88335,CC(=O)N(C(C)=O)n1c(C)nc2sc3c(c2c1=O)CCCC3,0,0.33050656,7994 -88360,N#CCC(=O)N/N=C/c1ccccc1Cl,0,0.46996868,3603 -88368,O=C(Cc1ccccc1)NCc1ccccn1,0,0.2890617,10049 -88381,COc1cc(S(=O)(=O)Nc2ccncc2)ccc1F,0,0.2540296,12261 -88383,C/C(CC(=O)Nc1ccc(C)cc1C)=N\NC(=O)C(C)C,0,0.117007144,21851 -88401,COc1ccccc1Cn1c(CO)nc2ccccc21,0,0.3986956,5480 -88421,O=C(Nc1ccccc1)C1CCCN1C(=O)NCc1ccccc1,0,0.15754391,19214 -88451,Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21,0,0.19281428,16650 -88458,CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)NC(=O)N1,0,0.2975457,9624 -88482,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.1405,20408 -88490,COc1ccc(N=Cc2ccc(-c3ccccc3)o2)cc1,0,0.5826758,1824 -88493,Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C#N,0,0.36988392,6459 -88515,Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1,0,0.5058115,2984 -88520,O=C(O)c1ccc(CSc2nnc(COc3ccccc3)o2)cc1,0,0.13194259,20992 -88530,COc1ccccc1OCc1ccc(C(=O)Nc2ccc(Cl)cn2)o1,0,0.41604438,4976 -88535,COc1ccccc1NC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,0,0.6403912,1190 -88536,CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(N)=O)cc12,0,0.21644115,14952 -88546,COc1ccc(-c2csc(-c3cccnc3)n2)cc1C,0,0.5508371,2244 -88552,CCOC(=O)CNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.116447635,21876 -88553,CC(C)(C)c1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1,0,0.44497678,4202 -88602,CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1,0,0.27832356,10683 -88624,Cc1nnc(N(C)C(=O)c2ccc3c(c2)OCO3)s1,0,0.30874082,9036 -88626,CCN(CC)c1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1,0,0.58297133,1819 -88634,O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccccc1[N+](=O)[O-],0,0.3763593,6209 -88638,C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1Br,0,0.33507612,7787 -88669,CC(=O)N1N=C(c2ccc(C)o2)CC1c1cccc(F)c1,0,0.45863613,3875 -88687,CN(C)c1ccc(NC(=O)c2cnsn2)cc1,0,0.18215854,17422 -88697,O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)NCc1ccco1,0,0.38872653,5813 -88711,Cc1nnc(N(C)C(=O)c2cnccn2)s1,0,0.2513661,12455 -88714,COc1ccccc1N1CCN(c2ccc(Cl)nn2)CC1,0,0.28816992,10100 -88738,Cc1nc(N2CCC(C)CC2)c(C#N)c(C)c1[N+](=O)[O-],0,0.59365934,1697 -88751,Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C)cc2c1,0,0.37449023,6286 -88794,CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,0,0.519362,2766 -88843,COC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.14709134,19994 -88861,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1cccc([N+](=O)[O-])c1,0,0.41094565,5126 -88929,COCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C,0,0.28895292,10058 -88947,CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,0,0.14716825,19989 -88957,CC1=NNC(=O)C1CC(=O)N/N=C(/C)c1cccc([N+](=O)[O-])c1,0,0.33794788,7664 -88961,COc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1,0,0.6340093,1255 -88966,CC(NC(=O)CSc1nc2ccc(N)cc2s1)c1ccccc1,0,0.2432159,13036 -88967,CC(C)NC(=O)/C(C#N)=C\c1ccc(N(C)C)o1,0,0.41053423,5135 -88973,CCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Cl)cc2)n1,0,0.27448484,10903 -88988,O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccnc1,0,0.15531297,19395 -88997,CCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12,0,0.41726428,4937 -89011,COc1cccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1,0,0.31254625,8845 -89023,N/C(=N/OC(=O)c1ccccc1F)c1nonc1N,0,0.3903591,5763 -89036,CCc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,0,0.4373794,4410 -89104,COC(=O)c1ccccc1NC(=O)CSc1ncn[nH]1,0,0.120913036,21630 -89112,COc1ccc(Cl)cc1C(=O)NCc1ccco1,0,0.19550584,16430 -89120,Cc1ccc(OCC(=O)NNC(=S)NCc2ccccc2)cc1,0,0.308224,9051 -89125,CCn1c(CCc2ccccc2)n[nH]c1=S,0,0.15437317,19471 -89167,CCOCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,0,0.2352706,13586 -89173,CCOc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.5392981,2453 -89196,CCC(C(=O)OC)n1c(-c2ccccc2)nc2ccccc2c1=O,0,0.33452234,7816 -89213,COC(=O)c1ccc(NC(=S)NC2CC2)cc1,0,0.26598904,11456 -89231,CC(C)CCn1nnnc1CN1CCN(c2ccccc2)CC1,0,0.1251828,21390 -89238,CCCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccccn1,0,0.1810977,17510 -89240,Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)CC3,0,0.31823337,8564 -89253,FC(F)(F)c1nnc2ccc(Cl)nn12,0,0.22593898,14249 -89261,COCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.122355916,21541 -89306,COc1ccc(OC)c(NC(=O)Cn2c(C)nc3ccccc3c2=O)c1,0,0.25854003,11956 -89336,COCCNC(=O)COC(=O)C1=Cc2ccccc2OC1,0,0.15254429,19602 -89343,Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Br,0,0.50136477,3048 -89360,O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C1CCCO1,0,0.27124098,11121 -89398,CC(=O)Nc1cc(-n2cnnn2)ccc1C,0,0.26694116,11389 -89406,CCN(CC)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,0,0.4989901,3092 -89428,O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccnc1,0,0.28526655,10267 -89463,O=C(/C=C/c1ccco1)Nc1cccnc1,0,0.46393955,3741 -89479,COC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,0,0.34289637,7453 -89504,CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3CCOCC3)c12,0,0.118687846,21752 -89507,COc1ccccc1OCCCn1cc(C(C)=O)c2ccccc21,0,0.4167448,4957 -89516,COc1ccc(CSc2nncn2C)cc1F,0,0.14933136,19842 -89529,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.22956769,13987 -89533,O=C1N/C(=N\c2ccccn2)SC1Cc1ccc(Cl)cc1,0,0.42841494,4657 -89536,COc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1,0,0.15938324,19063 -89537,OCC(O)CNC(=S)NC1CCCCC1,0,0.315298,8711 -89545,Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(CN3CCC(C)CC3)cc2)n1,0,0.13213979,20976 -89563,Cc1cccc(/N=C2/NC(=O)C(Cc3ccccc3)S2)n1,0,0.43949488,4350 -89565,COc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3Br)C2)n1,0,0.36608702,6588 -89570,Clc1ccccc1Nc1nc(-c2cccnc2)cs1,0,0.42039564,4860 -89571,COc1ccc(NC2SC(=O)N(C)C2=O)cc1,0,0.1571838,19241 -89579,c1ccc(-c2csc(-c3ccncc3)n2)cc1,0,0.4381382,4387 -89581,Cn1c(=O)c(C(=O)NCC2CCCO2)c(O)c2ccccc21,0,0.24593377,12850 -89584,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0,0.4787405,3439 -89599,CCC(CO)Nc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.32736585,8140 -89613,CC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12,0,0.36235204,6717 -89651,COc1ccccc1NC(=O)CCC(=O)N(Cc1ccc(OC)c(OC)c1)c1nccs1,0,0.26677966,11398 -89695,Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.10257485,22552 -89706,C=CCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC(C)(C)C)c1ccccc1,0,0.052532557,23577 -89717,CC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,1,0.4041622,5321 -89797,Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1,1,0.7838552,336 -89827,CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1,0,0.5971235,1661 -89836,CC(C)c1ccc(-c2nnn(CCC#N)n2)cc1,0,0.1125492,22097 -89871,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC,0,0.15294626,19571 -89907,Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3F)nc2cc1C,0,0.7057959,675 -89912,Cc1cc(C)c(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c(C)c1,0,0.26661068,11409 -89924,C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1,0,0.39235604,5705 -89941,COc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.4152648,5012 -89957,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,0,0.37110066,6416 -89976,Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1,0,0.19597585,16397 -90050,CN1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1,0,0.28718853,10157 -90061,CC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.32456365,8273 -90091,CC(C)CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.28645387,10200 -90113,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc1,0,0.29709682,9647 -90119,Nc1ccc(Nc2nc(-c3cccs3)cs2)cc1,0,0.5335797,2544 -90120,Cc1nc(C)c(-c2csc(Nc3ccc(F)cc3)n2)s1,0,0.6076764,1519 -90161,O=C(CC1SCCNC1=O)Nc1ccccc1Cl,0,0.21657406,14932 -90171,COCCSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1,0,0.13982822,20452 -90185,CCn1cc(-c2csc(N)n2)c(C)n1,0,0.34768525,7279 -90191,Cc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1,0,0.35861796,6843 -90198,O=C(COc1ccccc1)N1CCCC1,0,0.12795585,21218 -90199,O=C(COc1cccc2cccnc12)Nc1ccccc1,0,0.5544686,2192 -90203,COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(OC)c1OC,0,0.32636204,8200 -90209,CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Br)c1,0,0.4381133,4388 -90238,Cc1sc(N)nc1-c1ccccc1,0,0.3372114,7699 -90250,COC(=O)c1c(N)sc2c1CC(C)(C)OC2,0,0.4113278,5116 -90268,CNCC(O)COc1cccc(OC)c1,0,0.23863405,13326 -90289,COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccs1,0,0.8389989,178 -90332,Cc1ccc(-c2cn3cc(C)ccc3n2)cc1,0,0.5768624,1900 -90334,O=C(CCCc1nc2ccccc2s1)Nc1ccccc1,0,0.32911214,8055 -90337,OCCCc1nc2ccccc2[nH]1,0,0.307489,9087 -90342,COCCCNC(=S)N1CCN(C)CC1,0,0.30478656,9236 -90344,CC(=O)N(C1=NCCCS1)c1ccccc1Cl,0,0.26172817,11747 -90361,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,0,0.17818634,17737 -90392,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1,0,0.1875728,17026 -90397,COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1,0,0.5700233,1983 -90409,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1,0,0.25896183,11934 -90416,CCCc1ncc(C(O)c2ccccc2OC)n1C,0,0.313112,8826 -90419,CCOC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.31376594,8802 -90420,COc1ccc(C(=O)NCCSCc2ccccc2)cc1OC,0,0.22968437,13978 -90431,CCOCCCNc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCC2,0,0.5352744,2520 -90441,COc1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.5070185,2969 -90447,COc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1OC,0,0.14187029,20314 -90457,Cc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.15091676,19727 -90466,Cc1ccc(CNC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,0,0.32359487,8322 -90474,CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.1857773,17165 -90477,Cc1cc(C)nc(SCC(=O)N(C)C)n1,0,0.23559985,13549 -90525,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)cc1,0,0.21737024,14873 -90536,Cc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1C,0,0.28795198,10114 -90548,N#CC(C#N)=Cc1ccc(N2CCCC2)cc1,0,0.53982127,2443 -90559,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1,0,0.26603022,11452 -90578,Cn1cnc2cc(NCc3cccs3)ccc21,0,0.29530308,9732 -90594,CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccccc1,0,0.18745655,17043 -90606,Cn1cc(NC(=O)CCl)cn1,0,0.8281431,199 -90611,CCc1nnc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1N,0,0.6429482,1166 -90616,Cc1occc1C(=O)NNC(=O)c1ccccc1F,0,0.31521738,8716 -90636,Nc1cccc(-c2cn3cccnc3n2)c1,0,0.3213682,8424 -90643,O=C(Nc1ccc(F)cc1)c1ccc2nsnc2c1,0,0.40565217,5282 -90650,CCOP(=O)(OCC)C(O)c1cccc([N+](=O)[O-])c1,0,0.32651782,8190 -90656,CCn1c(NCc2ccco2)nc2ccccc21,0,0.25339764,12307 -90672,Cc1ccc2cccnc2c1N,0,0.5845847,1806 -90700,Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.18242715,17398 -90721,COc1ccc(C2OCC3(CO2)SC(=O)NC3=O)cc1OC,0,0.36476457,6631 -90735,CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1,0,0.11940303,21708 -90762,Cc1ccccc1C(=O)NNC(=O)CCc1ccccc1,0,0.19656381,16339 -90763,CCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1,0,0.26554725,11492 -90783,CCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.30552876,9196 -90787,COC(=O)CSc1nc(NC(C)(C)C)nc(N(C)C)n1,0,0.19815405,16229 -90791,Cc1cc(Cl)n2c(nc3ccccc32)c1C#N,1,0.6378196,1219 -90796,O=C(COC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.18521965,17207 -90798,Cc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.33978653,7589 -90809,C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(Cl)c(Cl)c1,0,0.6467458,1135 -90816,CCOC(=O)/C(C#N)=C/c1cccc(F)c1,0,0.3879833,5838 -90840,COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1,0,0.3283355,8096 -90845,Cc1ccc(N(C(C)C(=O)NCc2ccncc2)S(C)(=O)=O)cc1C,0,0.19778354,16246 -90846,C=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.26742178,11358 -90874,CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccco1,0,0.117691875,21808 -90880,COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1,0,0.156226,19329 -90884,CCOC(=O)c1cnc(N2CCN(C)CC2)[nH]c1=O,0,0.15444009,19465 -90888,CC(C)N(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C)C(C)C,0,0.20471509,15758 -90900,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,0,0.21695836,14901 -90902,COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NCc2cccnc2)cc1,0,0.13076961,21068 -90904,CC(=O)Nc1cc(-c2ccc(F)cc2)[nH]n1,0,0.26496804,11529 -90909,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccccc1)c1ccco1,0,0.051259603,23585 -90919,Nc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1,0,0.35055766,7142 -90935,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,0,0.37815732,6139 -90946,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.17852435,17711 -90957,CCOC(=O)c1c(C=O)c2sc(C)cc2n1C,0,0.45548123,3939 -90964,CCOC(=O)Cc1csc(NC(=O)COc2cccc(C)c2)n1,0,0.15394416,19512 -90988,CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(OC)cc1,0,0.67969644,856 -90997,Cc1[nH]nc(S(=O)CC(=O)O)c1[N+](=O)[O-],0,0.14077707,20391 -91000,COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c2c1,0,0.349701,7175 -91015,O=Cc1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.57133484,1965 -91022,CCC(=O)Nc1sc2c(c1C#N)CCC2,0,0.3652043,6613 -91028,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,0,0.3002871,9468 -91030,COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=O)N1,0,0.2600053,11857 -91036,CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C,0,0.35072288,7135 -91047,CCN(CC)Cc1c(NC(=O)c2ccccc2)sc(C)c1C,0,0.23374383,13680 -91051,Cc1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1,0,0.16363665,18764 -91066,Cc1cccc(Nc2nc(CC(=O)O)cs2)c1,0,0.20275252,15891 -91067,CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S,0,0.550719,2248 -91096,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccnc1,0,0.19835486,16217 -91122,Fc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.23990452,13260 -91129,O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl,1,0.39821404,5494 -91134,O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1c1cccnc1,0,0.22342034,14421 -91158,CC(C)C(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,0,0.30242032,9369 -91170,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2F)C1,0,0.18379174,17302 -91175,COc1nc(/C=C/N(C)C)c([N+](=O)[O-])c(OC)n1,0,0.2896691,10013 -91211,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2)=N1,0,0.40085065,5415 -91212,Cc1cccc(NC(=O)CCc2ccccc2)c1,0,0.25732353,12037 -91219,CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1,0,0.18036506,17568 -91225,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1,0,0.2193857,14717 -91245,CC(CCCC(C)(C)O)CC1C2=C(CCCC2=O)OC2=C1C(=O)CCC2,0,0.30799276,9066 -91279,COc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,0,0.3222597,8377 -91290,CCCNC(=O)N1CCCC(C(N)=O)C1,0,0.17878535,17687 -91302,C=CCNC(=S)Nc1ccc(N(C)C)cc1,0,0.31801948,8569 -91304,CCc1cccc(C)c1NC(=O)c1ccccc1,0,0.3134739,8809 -91305,CCOC(=O)C(=O)NC(C)c1ccccc1,0,0.20790279,15529 -91307,CCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.20169145,15973 -91327,Cc1cccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1,0,0.19986753,16101 -91329,CC(C)CCn1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.14624535,20046 -91331,Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12,0,0.66308784,998 -91351,C=CCc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,0,0.33239678,7921 -91362,CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,0,0.699321,726 -91375,CCc1ccc2nc(SCC(=O)Nc3nnc(C)s3)c(C)cc2c1,0,0.3731411,6334 -91377,CCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,0,0.6933424,761 -91385,CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,0,0.13193427,20994 -91416,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCCC1)c1ccccc1,0,0.15564893,19374 -91431,COC(=O)C1=C(C)NC(=O)NC1c1ccco1,0,0.17335954,18085 -91438,COc1ccc(Cc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1OC,0,0.55061287,2251 -91476,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1,0,0.18801539,16991 -91507,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1Cl,0,0.09993538,22637 -91511,CN1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1,0,0.38064402,6075 -91523,CC(C)c1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,0,0.13861768,20537 -91535,CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1,0,0.58836144,1760 -91542,COC(=O)CCSCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1OC,0,0.28283685,10416 -91550,CC1=C(C(=O)OCC(C)C)C(c2ccc(Br)s2)NC(=O)N1,0,0.19932951,16133 -91563,Cc1ccc(C(=O)c2cccc(N)c2)cc1C,0,0.47075725,3586 -91576,CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c(C)c1,0,0.19940026,16128 -91587,COc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1,0,0.7790409,347 -91608,COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1,0,0.57931966,1873 -91617,CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(C)cc2)cc1,0,0.43596834,4455 -91637,COC(=O)c1cn(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.36686188,6557 -91690,COc1ccc(CNC(=O)c2coc(=O)c3ccccc23)c(OC)c1,0,0.27372232,10945 -91693,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c3ccccc3c2=O)c(OC)c1,0,0.21399991,15126 -91711,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C,0,0.29985994,9486 -91729,Cc1ccccc1NC(=S)N(CCN1CCCCC1)Cc1ccco1,0,0.20671846,15623 -91731,Cc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1,0,0.24292575,13054 -91747,Cc1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CCC3)cc1,0,0.7586449,434 -91750,Cc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)c(C)c1,0,0.37223297,6371 -91772,Cc1ccc(SCC(=O)NN=C2CCN(C)CC2)cc1,0,0.21334505,15170 -91779,CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CCCC1=O,1,0.43729782,4411 -91789,COc1ccc(N2CCN(C(=O)CCN3C(=S)NC(C)(C)CC3C)CC2)cc1,0,0.1378125,20588 -91804,Cc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1cccnc1,0,0.28723064,10153 -91816,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F,0,0.13600302,20709 -91823,CC(C)CNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.20722413,15581 -91848,CSc1nsc2nc(=O)c(/C=C3\C(C)=Nc4ccccc43)c(N)n12,0,0.6672616,952 -91887,Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1F,0,0.55457926,2189 -91891,NCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-],0,0.23314232,13727 -91894,COc1ccccc1OCc1nc(-c2cccc([N+](=O)[O-])c2)no1,0,0.23257588,13762 -91911,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1,0,0.29780194,9610 -91915,CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)cc1,0,0.21609682,14980 -91919,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1,0,0.6392364,1202 -91926,Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.28135633,10513 -91929,COc1ccc(CNC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,0,0.16830775,18429 -91971,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=NC(=O)c1c(-c2c(F)cccc2Cl)noc1C,1,0.8535909,141 -91972,CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(OC)cc1,0,0.9503602,13 -91999,Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1Cl,0,0.34170702,7515 -92003,CCOC(=O)NCCOC(=O)Nc1ccc(Cl)cc1,0,0.22248244,14470 -92024,Cc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,0,0.19844823,16208 -92037,CCN(/C(=N/P(=O)(N1CCOCC1)N1CCOCC1)N1CCOCC1)c1ccc(OC)cc1,0,0.2355646,13553 -92038,CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(F)cc1,0,0.28854117,10073 -92040,Nc1nc(C(F)(F)F)cc(=O)n1N,0,0.3323352,7922 -92042,CC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1cccc(C)c1,0,0.20220748,15936 -92062,CN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1Cl,0,0.44697163,4153 -92066,COc1cccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)c1,0,0.26423728,11576 -92077,Cc1nn(CCCC(=O)Nc2cccnc2)c(C)c1[N+](=O)[O-],0,0.15446693,19464 -92093,CC/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccccc1,0,0.4387186,4377 -92098,Cc1c(Cl)cc(-n2cnnn2)cc1[N+](=O)[O-],0,0.4638941,3743 -92105,COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.28375977,10376 -92136,CC(/C=N/NC(=O)c1cccnc1)=C\c1ccccc1,0,0.6382702,1215 -92164,CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,0,0.29664695,9672 -92167,CC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1,0,0.37276518,6352 -92168,CCc1ccccc1NC1=CC(=O)CC(C)(C)C1,0,0.29255795,9862 -92174,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)OC(C)(C)C,0,0.1359707,20715 -92213,Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1,0,0.5429709,2381 -92235,CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.343839,7419 -92237,CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.45147473,4050 -92278,N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1,0,0.30990165,8972 -92287,CCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0,0.4103643,5143 -92290,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1cc(F)ccc1F,0,0.16602026,18592 -92325,C=CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O,0,0.82792264,200 -92339,Cc1ccc(NC(=O)c2oc3ccccc3c2C)c([N+](=O)[O-])c1,0,0.54528666,2346 -92347,O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccccc1,0,0.3080492,9060 -92350,Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Br,0,0.21918656,14731 -92379,O=C(CNCc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1,0,0.18912011,16918 -92405,C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(O)cc(C)oc1=O,0,0.5505564,2255 -92408,O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1cccc(Cl)c1,0,0.44207442,4282 -92439,CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1,0,0.5155579,2832 -92453,CC(C)(C)OC(=O)NNC(=O)c1cccs1,0,0.28530034,10264 -92495,COc1ccccc1N/N=C(\C#N)C(=N)N1CCOCC1,0,0.30690888,9119 -92506,CSc1nsc(N/N=C/c2ccccc2)c1C#N,0,0.44081518,4315 -92532,O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1,0,0.3837272,5978 -92533,C/C(=N/NC(=O)c1ccncc1)c1c[nH]c2ccccc12,0,0.6845141,822 -92548,COC(=O)CS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC(=O)OC,0,0.17755485,17779 -92579,O=C(Cn1cc([N+](=O)[O-])cn1)NCCc1c[nH]c2ccccc12,0,0.15598805,19344 -92590,CCCNc1nc(OC)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.28440872,10332 -92596,CC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(C)cc12,0,0.63251626,1270 -92612,CCn1c(=O)cc(OCC(=O)NCCc2cccc(C)c2)c2ccccc21,0,0.263181,11660 -92623,Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1cccc(F)c1,0,0.2552976,12164 -92639,O=C1CSC(c2cccnc2)N1c1cccc(Cl)c1,0,0.1937549,16565 -92645,COc1cccc(CNC(=O)CNC(=S)N(Cc2ccccc2)Cc2ccccc2F)c1,0,0.2313063,13856 -92679,COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3C)oc12,0,0.4036942,5334 -92715,CSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1,0,0.23030259,13931 -92727,CCN(CC)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1,0,0.15407996,19497 -92742,Cc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1C,0,0.6489797,1118 -92745,CCC(C)NC(=O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,0,0.12328104,21494 -92755,CCC/C(O)=C1\C(=O)CCCC1=NCCc1c(C)[nH]c2ccccc12,0,0.6866299,800 -92764,COc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccco2)cc1,0,0.19264661,16661 -92777,O=C(CNC(=S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccccc1,0,0.20230803,15929 -92788,CCOc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1,0,0.43428287,4497 -92803,COc1ccc(NC(=S)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1Cl,0,0.12794444,21220 -92824,CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1,0,0.5107466,2912 -92828,Cc1occc1C(=O)N/N=C/C=C\c1ccccc1[N+](=O)[O-],0,0.6360306,1236 -92840,CC(C)(C)NC(=O)c1cc(-c2ccccc2)n[nH]1,0,0.21756494,14863 -92872,CCCCOC(=O)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1,0,0.28065526,10560 -92928,COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccsc3c2=O)cc1,0,0.21043615,15369 -92978,O=C1NCCN1Cc1ccc(Cl)cc1,0,0.29357246,9819 -92981,COC(=O)/C(C#N)=C/c1ccc(C)o1,0,0.4905669,3250 -93009,N#Cc1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,0,0.55203575,2228 -93017,Cc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1Cl,0,0.38606334,5914 -93025,CCOc1ccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)cc1,0,0.27115193,11128 -93040,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,0,0.3751211,6261 -93052,COCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O,0,0.15970883,19037 -93059,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1,0,0.11718989,21839 -93078,O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1cccc(F)c1,0,0.5289329,2626 -93079,COc1ccc(CCNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1OC,0,0.66745365,950 -93100,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.23429164,13646 -93102,O=C(NCc1ccccc1F)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.22055249,14616 -93112,COc1ccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)cc1,0,0.09016737,22966 -93121,O=C1CSC(c2ccccn2)N1c1ccccc1F,0,0.28088424,10545 -93158,CCCc1noc(-c2cccc([N+](=O)[O-])c2)n1,0,0.21536,15025 -93159,O=C1CSC(c2ccccn2)N1c1ccc(F)cc1F,0,0.3629533,6692 -93161,Cc1ccc(CSCc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1,0,0.22996289,13957 -93182,CN(C)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,0,0.32753843,8136 -93195,COC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21,0,0.26241112,11709 -93224,NNC(=O)c1ccc(CN2CCCCC2)o1,0,0.24839306,12678 -93235,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCC4(CC3)OCCO4)n2)cc1,0,0.16728598,18504 -93250,CC(=O)c1ccc(NC(=O)c2ccc(CNc3c(N4CCOCC4)c(=O)c3=O)cc2)cc1,0,0.4571189,3903 -93253,COCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O,0,0.18868734,16947 -93257,CC(=O)c1cccc(NC(=O)Nc2csc3c2CCCC3)c1,0,0.22111286,14565 -93259,COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F,0,0.11935445,21712 -93264,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN(C)C)s1,0,0.40808198,5207 -93267,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)cc1,0,0.31996796,8496 -93277,Cc1ccc(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1,0,0.46624464,3690 -93279,CC(NC(=O)CCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccccc1,0,0.33427662,7827 -93306,CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1,0,0.2939302,9798 -93315,O=C(c1ccccc1)c1cccs1,0,0.35557777,6951 -93316,CCC(Br)C(=O)Nc1ccc(OC)cc1,0,0.2446224,12938 -93330,Cc1ccc(CSCc2ccc(C(=O)NCC3CCCO3)o2)cc1,0,0.21374044,15141 -93334,COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(Br)cc3)c2=O)cc(OC)c1OC,0,0.4252077,4743 -93341,CCc1cccc(CC)c1NC(=S)NCC(c1cccnc1)N(C)C,0,0.27538815,10845 -93368,COc1cccc(OCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c1,0,0.5345914,2534 -93372,O=Cc1cn[nH]c1-c1cccc([N+](=O)[O-])c1,0,0.59027,1737 -93387,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccccc1,0,0.5797953,1865 -93422,COc1ccc(NC(=S)NCC(c2cccnc2)N2CCOCC2)cc1,0,0.21940045,14715 -93439,COc1cccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(C)cc3)o2)c1,0,0.23424673,13648 -93515,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1)C(=O)NCCOC,0,0.3240003,8305 -93518,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.35245678,7072 -93529,COc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1,0,0.43220928,4562 -93530,Fc1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cc1,0,0.19476123,16493 -93531,Cc1cc(C)n(CCC(=O)Nc2cccc(F)c2)n1,0,0.20398852,15814 -93537,O=C(CN1CCN(Cc2ccccc2F)C1=O)NCC1CCCO1,0,0.119392775,21710 -93561,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,0,0.56991553,1988 -93583,CC1CCCN(c2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])C1,0,0.1857155,17171 -93587,Cc1ccccc1OCCCn1c(CO)nc2ccccc21,0,0.40569955,5280 -93591,Fc1cccc(-c2nnn3c2nc(Cl)c2ccccc23)c1,1,0.6260622,1322 -93609,CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.21873455,14767 -93613,COCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1,0,0.1780894,17742 -93618,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1,0,0.176776,17848 -93619,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.25797862,11988 -93640,CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)cc1,0,0.44384986,4227 -93646,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2,0,0.27536345,10846 -93654,Brc1ccc(/C=N/Nc2ccccn2)cc1,0,0.6031972,1575 -93664,COc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1,0,0.37325555,6330 -93677,CC(C)CCNC(=O)C1CCC(CNc2c(N3CCC(C)CC3)c(=O)c2=O)CC1,0,0.1798243,17607 -93679,C=CCN=C1SC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.44442442,4220 -93680,Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1,0,0.14309162,20237 -93717,CN(C)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.69848305,732 -93718,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1,0,0.30337176,9309 -93720,Cc1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1,0,0.47566894,3499 -93740,O=C(Nc1ccc(Br)cc1)N1CCCC(O)C1,0,0.1478668,19940 -93741,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(NC(C)=O)c2)cc1,0,0.38137943,6043 -93762,O=C(Nc1ccccc1)c1ccc(-c2ccccc2)s1,0,0.44276682,4258 -93774,CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1,0,0.76201385,420 -93784,COCCCN=Cc1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O,0,0.44818032,4127 -93833,CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2ccccc23)cc1,0,0.4950658,3159 -93834,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1,0,0.111060545,22182 -93838,NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1,0,0.18106359,17513 -93844,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.20204103,15952 -93855,COc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])cc1OC,0,0.15117876,19713 -93866,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1C,0,0.5311854,2578 -93870,O=C(CCSCCc1ccccn1)Nc1cccc([N+](=O)[O-])c1,0,0.1402784,20425 -93884,O=C(NCc1cccs1)C1CC(c2ccc(F)cc2)=NO1,0,0.3808901,6061 -93896,COc1cccc(C(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)c1,0,0.23510633,13594 -93908,COc1c(F)c(F)c(C(=O)O)c(Nc2cc(C)cc(C)c2)c1F,0,0.26866814,11284 -93930,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CC(c2ccc(F)cc2)=NO1,0,0.4209829,4841 -93934,COc1ccc(NC(=O)CCn2cccc2)c(OC)c1,0,0.16518988,18647 -93937,O=C(NC(C(Cl)Cl)N1CCOCC1)c1ccccc1,0,0.21889427,14754 -93940,CCc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,0,0.5647888,2047 -93952,COc1ccc(OC)c(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1,0,0.37489617,6271 -93959,COc1ccc(OC)c(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1,0,0.5323145,2564 -93963,O=S1(=O)N=C(N/N=C/c2ccco2)c2ccccc21,0,0.5526839,2218 -93964,COc1cccc(NC(=O)C(Cc2ccccc2)n2cccc2)c1,0,0.21422012,15115 -93972,O=C(Nc1ccc(Br)cc1)c1cc2ccccn2n1,0,0.3650155,6618 -93992,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21,0,0.16585861,18606 -94003,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1O,0,0.64283586,1167 -94020,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1,0,0.089268446,22990 -94050,CC(C)NC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21,0,0.24276936,13065 -94059,CC(=O)Oc1ccccc1N(C(C)=O)S(=O)(=O)c1ccc(C)cc1,0,0.34823057,7254 -94066,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccccc1,0,0.13506393,20776 -94116,Cn1c2ccccc2c2cnn(CC(=O)Nc3ccc(F)cc3F)c(=O)c21,0,0.42978802,4625 -94122,O=C(CNC(=O)c1ccco1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.27225718,11049 -94123,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1[N+](=O)[O-],0,0.47876248,3438 -94128,O=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14294451,20247 -94135,C/C(=C\c1ccccc1)C(=O)c1c(C)cc(C)[nH]c1=O,0,0.5075857,2962 -94137,COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCC2CCCO2)cc1,0,0.16760384,18485 -94170,COc1ccc(CN2CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc1OC,0,0.21839432,14786 -94189,O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(O)cc1,0,0.76909393,394 -94236,O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1,0,0.23688549,13438 -94255,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(OC)c1,0,0.48164016,3386 -94285,CN(Cc1ccccc1)S(=O)(=O)c1cccc2nsnc12,0,0.4242567,4764 -94290,Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.2709896,11141 -94302,Cc1ccc(Nc2c(-c3ccccc3O)nc3cnccn23)cc1,0,0.52100575,2741 -94309,CN1C=CC=C/C1=C1\SC(=S)N(N)C1=O,0,0.33739632,7693 -94360,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1,0,0.25027132,12537 -94382,CCOC(=O)C1CCCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)C1,0,0.28551778,10250 -94383,CCC(C)NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.33748317,7688 -94402,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.27531636,10848 -94408,Nc1[nH]ncc1-c1ccc(F)cc1,0,0.2539967,12265 -94423,COc1ccc(CCNC(=O)CSc2ccc(-c3cccs3)nn2)cc1OC,0,0.10448747,22464 -94444,O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)cc1,0,0.36730024,6546 -94446,COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12,0,0.18034357,17569 -94447,CCOCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,0,0.39117286,5731 -94496,Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1,0,0.34229252,7479 -94557,CC1CCCC(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1C,0,0.21501683,15056 -94566,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(F)cc2)CC1,0,0.18269123,17374 -94568,O=C(O)CCCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O,0,0.100729704,22613 -94571,CC1=CC(C)C2(CO)COC(c3ccc(O)cc3)C1C2C,0,0.30346838,9297 -94599,CC1CC(C)CN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)C1,0,0.12123551,21609 -94616,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1C,0,0.30876765,9034 -94625,CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.15211125,19637 -94626,CCCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccc(OCC)cc2)c(=O)[nH]1,0,0.0612229,23515 -94658,O=C1NC(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1,0,0.46565193,3707 -94698,Cc1ccc(CCN2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.18441084,17268 -94702,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccccc2Cl)cc1,0,0.15638748,19317 -94755,O=[N+]([O-])c1ccc(O)c(C=Nc2cccc3ncccc23)c1,0,0.8291934,194 -94769,O=C(O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl,0,0.1741809,18041 -94786,CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1,0,0.14704236,19999 -94791,COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1,0,0.23254345,13765 -94797,COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1,0,0.25470182,12204 -94804,Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.2835509,10389 -94813,COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1C,0,0.14459218,20142 -94821,CCC1COC(c2cccn2Cc2ccccc2Cl)=N1,0,0.2544539,12228 -94834,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NC(C)(C)C)c1C,0,0.09136377,22934 -94840,COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12,0,0.093885385,22853 -94846,Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1,0,0.17155129,18201 -94876,OCCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1,0,0.51046723,2919 -94889,CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCOC,0,0.25435722,12239 -94893,COc1cccc(CNC(=O)CSc2ccc(-c3cccs3)nn2)c1,0,0.19413102,16536 -94909,Cc1ccc2c(c1)/C(=C/c1ccco1)C(=O)N2,0,0.4323582,4556 -94927,S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1,0,0.26416707,11584 -94950,CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3n[nH]c(C)c3c2=N)cc1,0,0.28896466,10057 -94966,Cc1ccccc1Oc1ncnc(N)c1[N+](=O)[O-],0,0.48158628,3387 -94969,COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C(C)C)cc1,0,0.375116,6263 -94983,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.10537293,22429 -95012,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.21235396,15230 -95029,Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccco3)ncnc21,0,0.5263264,2661 -95039,CCC(C)NC(=O)CCn1c(-c2ccc(F)cc2)cc(C(C)=O)c1C,0,0.10174109,22580 -95058,CCCCOc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)cc1OCC,0,0.45512015,3951 -95079,CCC(C)(C)NC(=O)Cn1c(-c2ccccc2)cc(C(C)=O)c1C,0,0.14024006,20428 -95086,Oc1[nH]c2ccccc2c1C=NCc1ccc(Cl)cc1,0,0.38926464,5798 -95098,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,0,0.5295483,2609 -95127,Cc1cc(Cl)n2c(nc3cc(F)c(F)cc32)c1C#N,1,0.7026625,695 -95143,Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccccc2)cc1,0,0.22807808,14099 -95144,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)c1,0,0.23557724,13552 -95145,CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O,0,0.29440522,9774 -95150,Cc1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3n2)cc1,0,0.40234753,5372 -95155,CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccco3)C2)cc1,0,0.3366681,7722 -95173,COc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.22904092,14020 -95175,O=C(O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1,0,0.0994163,22657 -95180,CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S,0,0.22392872,14385 -95186,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1,0,0.2120274,15250 -95206,Cc1nc(/C=C\C(=O)O)c2cc(C)oc2n1,0,0.40666127,5245 -95251,O=C1c2nccnc2C(=O)N1c1ccc(F)cc1,0,0.39916793,5469 -95265,CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N=C2S1,0,0.56180906,2088 -95277,CCC1=NN2C(=N)/C(=C\c3cccn3-c3cccc(Cl)c3)C(=O)N=C2S1,0,0.4333369,4531 -95299,CCOC(=O)/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1,0,0.33325428,7877 -95303,CCOc1ccc(NC(=S)N(CCOC)C(C)c2ccco2)cc1,0,0.27709275,10757 -95323,CCc1nnc(NC(=S)Nc2ccccc2)s1,0,0.35923386,6826 -95338,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,0,0.23476784,13622 -95339,O=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1,0,0.5475607,2304 -95386,CCc1cccc(NC(=S)N(CCOC)C(C)c2ccco2)c1,0,0.21307081,15188 -95396,CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.4620905,3793 -95413,O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO,0,0.33753708,7685 -95428,C=CCc1cccc(C=Nc2ccc(Br)cc2)c1O,0,0.6070077,1531 -95430,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1,0,0.084335,23133 -95438,NC(=S)N/N=C1\CC(n2nnnc2-c2ccccc2)C2COC1O2,0,0.23582366,13527 -95445,COC(=O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.65188366,1090 -95462,COCCN(C(=S)Nc1cccc(Cl)c1C)C(C)c1ccco1,0,0.23551159,13559 -95470,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1,0,0.27310717,10981 -95480,COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3,0,0.25883353,11938 -95508,COc1cccc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1,0,0.2502,12542 -95519,CCOc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc4nsnc34)n2)cc1,0,0.6678894,945 -95531,CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.18847555,16962 -95540,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.12447746,21424 -95544,O=C(O)CCCC(=O)Nc1ccc(N=Nc2ccccc2)cc1,0,0.2101305,15393 -95545,c1ccc(Cn2nnc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1,0,0.32727075,8144 -95557,Cc1ccc(C)c(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)c1,0,0.23727916,13413 -95561,COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccccc2C)cc1OC,0,0.25568014,12145 -95566,CCOc1ccc(NC(=S)NCc2ccc3[nH]c(C)cc3c2)cc1,0,0.6586571,1043 -95570,Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.3868409,5878 -95572,O=C1NC(=Nc2ccccc2)S/C1=C/c1cccs1,0,0.6850254,818 -95583,Oc1c(N=NC(=S)Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1,0,0.53695357,2494 -95586,CCN(CC)S(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1,0,0.23805398,13360 -95591,COc1ccc(NC(=O)Cn2ccc3c(OC)cccc3c2=O)cc1,0,0.2895243,10020 -95612,CCC1(C)Cc2[nH]c(=O)c(C#N)cc2CO1,0,0.2908054,9956 -95626,O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Cl)nc1,0,0.7387902,529 -95647,COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C,0,0.5798767,1864 -95687,COC(=O)CSCC(=O)Nc1nnc(-c2ccccc2C)s1,0,0.085623935,23094 -95703,O=C(NCCc1csc(-c2ccccc2)n1)c1ccco1,0,0.24174751,13131 -95715,CCCC(=O)N=c1sc2c(OC)ccc(OC)c2n1C,0,0.40888295,5189 -95719,CC(C)CNC(CC(=O)O)c1ccccc1,0,0.21899536,14745 -95731,COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1,0,0.3426384,7466 -95735,Fc1ccccc1NC(=S)N1CCC(c2ccccc2)C1,0,0.1909263,16780 -95742,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccnc1,0,0.22102343,14571 -95743,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1c[nH]c2ccccc12,0,0.4428504,4253 -95746,Cc1ccc(-c2nc(C=Nc3ccccc3)c(O)o2)cc1,0,0.3583212,6853 -95759,CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(OC)cc2)s1,0,0.19355193,16586 -95826,C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,0,0.50210804,3043 -95844,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12,1,0.52585804,2670 -95859,CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2,0,0.22394066,14382 -95872,CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12,0,0.29560763,9718 -95874,Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1Cl,0,0.22306015,14441 -95891,COc1ccc(Cl)cc1NC(=S)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(OC)c(OC)c1,0,0.39114285,5732 -95895,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.17715928,17808 -95901,Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(=S)Nc1ccccc1,0,0.37449715,6285 -95910,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1,0,0.28621575,10210 -95932,CCCCNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,0,0.4989077,3094 -95940,Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)Nc1ccccc1,0,0.60043585,1609 -95947,COC(=O)COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12,0,0.14116877,20364 -95970,O=c1c2[nH]c3ccc(F)cc3c2nc2n1CCCS2,0,0.33005688,8014 -95991,CCCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21,0,0.4432507,4238 -95995,CCOc1nc(NCCN2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1,0,0.38873833,5812 -96000,COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC,1,0.73441744,553 -96025,COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.1811246,17508 -96030,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.2284685,14067 -96033,O=C(O)c1ccc(Br)cn1,0,0.14514756,20112 -96038,Cc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O,0,0.16577847,18614 -96048,CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.13864127,20536 -96060,Cc1nnsc1C(=O)NC(C)c1ccccc1,0,0.20201983,15954 -96067,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F,0,0.10748019,22336 -96114,Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c(C)c1,0,0.17028318,18298 -96163,COc1ccc(C)cc1NC(=O)CSc1ccc(-c2cccnc2)nn1,0,0.09211049,22908 -96169,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCc3ccccc32)c2ccccc21,0,0.2613503,11767 -96177,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(F)cc1,0,0.18331158,17331 -96193,CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1,0,0.13064152,21077 -96212,Cc1nnsc1C(=O)Nc1cccc(Cl)c1C,0,0.34602812,7330 -96215,CC(=O)Nc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1,0,0.17895222,17672 -96223,COc1cccc(CNC(=O)CSc2ccc(-c3ccccn3)nn2)c1,0,0.3247,8271 -96241,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1,0,0.3268773,8166 -96248,Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1,0,0.6393887,1200 -96252,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O,0,0.116809905,21858 -96255,COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.30217335,9387 -96256,COc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1,0,0.2301506,13942 -96263,Cc1c(C(=O)C(=O)NCCCn2ccnc2)c2ccccc2n1C,0,0.21704112,14892 -96272,CCOc1ccc2ccccc2c1C1NC(=S)N(C)C(C)=C1C(=O)OC,0,0.44857466,4110 -96277,COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C,0,0.08519346,23108 -96278,CNC(=S)/N=C(/Nc1ccccc1)c1ccccc1,0,0.52576727,2673 -96309,CCOC(CNc1ncnc2c1cnn2C)OCC,0,0.17920324,17642 -96318,Cc1ccc(S(=O)(=O)/N=C/c2cc(Br)ccc2O)cc1,0,0.66909075,936 -96319,CC(C)(C)NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1,0,0.20531484,15714 -96336,CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1,0,0.7609061,427 -96349,O=C(c1cccs1)N1CCN=C1SCc1ccccc1F,0,0.07961748,23243 -96362,C=CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O,0,0.27190977,11067 -96368,Cc1ccc(-n2ncc3c(SCC(=O)Nc4cc(C)on4)ncnc32)c(C)c1,0,0.36006615,6792 -96369,O=C(CSc1nccn1-c1cccc(Cl)c1)NO,0,0.1829969,17353 -96370,COc1ccc(-n2ccnc2SCC(=O)NO)cc1,0,0.1798481,17604 -96371,O=C(CSc1nccn1-c1ccccc1)NO,0,0.21471216,15076 -96373,O=C(NCc1ccc(F)cc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.11113636,22179 -96412,O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1,0,0.35787705,6871 -96426,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,0,0.34905303,7218 -96427,CC(C)N1CSC(=S)N(Cc2ccccc2)C1,0,0.42588273,4720 -96429,O=C(NCc1ccccc1Cl)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.19212046,16696 -96437,O=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21,0,0.2254179,14286 -96462,CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1,0,0.20958431,15422 -96479,COC(CNc1ncnc2c1cnn2C)OC,0,0.10580991,22403 -96496,COC(=O)C1=C(NC(=O)c2ccccc2C)CCS1,0,0.20902641,15455 -96509,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.16218047,18877 -96534,CC1CN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC(C)O1,0,0.51348186,2872 -96537,COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(Cl)c2)cc1,0,0.295892,9703 -96540,CCOc1ccccc1/C=N/NC(=O)CNC(=O)COc1ccccc1,0,0.32988927,8019 -96543,CC(=O)/C=C/c1ccccc1O,0,0.77664614,363 -96577,CCN(CC)c1ccc2c(O)cc(=O)oc2c1,0,0.6769685,876 -96593,CSc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,0,0.33805603,7660 -96594,Cc1ccc(N=C2CSC(=O)N2)cc1,0,0.37664682,6197 -96602,CC1CCCCN1c1ncnc(N)c1[N+](=O)[O-],0,0.27559376,10833 -96603,Cc1ccnc(SCCn2c(N3CC(C)OC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.07465222,23348 -96624,CC(=C\c1ccccc1)/C=C1/SC(=S)N(C(C(=O)O)C(C)C)C1=O,0,0.6049254,1559 -96625,COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.28859878,10071 -96643,CCOP(=O)(OCC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,0,0.2927838,9852 -96648,Cc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.1454426,20092 -96657,COC(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,0,0.13300985,20923 -96713,CCCCOC(=O)c1nc[nH]c1C(=O)OCCCC,0,0.13596381,20716 -96719,CCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.15424596,19480 -96725,COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1,0,0.31930628,8520 -96746,O=C(C(=O)N1CCN(c2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.3430653,7443 -96749,Cc1csc(NC(=O)CSc2nnc(C)c(=O)n2N)n1,0,0.120686576,21646 -96752,COc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1,0,0.73800707,532 -96761,COC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(F)cc1,0,0.07881373,23266 -96776,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1,0,0.1489077,19870 -96787,COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1,0,0.08054932,23227 -96812,O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1F,0,0.38837892,5821 -96851,CCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)cc2)ns1,0,0.11527374,21940 -96866,COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccnc3)o2)c1,0,0.42300603,4795 -96904,O=C(NCCC1=CCCCC1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.10531333,22431 -96930,CC(C)CCSc1nc2[nH]ncc2c(=O)[nH]1,0,0.1882318,16980 -96931,Cc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1,0,0.21373187,15143 -96939,CCc1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1,0,0.34972453,7174 -96957,Cc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1,0,0.16801108,18450 -96968,O=C(NCC(c1ccco1)N1CCOCC1)c1cccc([N+](=O)[O-])c1,0,0.18762442,17022 -96987,CCOc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1,0,0.12984286,21114 -97004,CCC(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1C,0,0.3199839,8495 -97034,Cn1cc(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.57745147,1893 -97038,COCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.21138348,15297 -97049,CC(NC(=S)Nc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.14347064,20211 -97063,O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1c(F)cccc1F,0,0.105016164,22443 -97097,CC(=O)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl,0,0.38958955,5789 -97105,NC(=O)CSc1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.17609033,17896 -97130,Nc1ccc(N=Nc2ccccc2)cc1,0,0.47652593,3482 -97147,Cc1ccccc1/C=N/Nc1ncnc2nc[nH]c12,1,0.6654382,972 -97174,Cn1cc(C(=O)c2cccc(Cl)c2)cc1/C=N\O,0,0.5488723,2274 -97190,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,0,0.332202,7929 -97194,CN(C)/C=C/c1onc(-c2ccccc2Cl)c1C#N,0,0.4017309,5390 -97211,O=C(C/C=N\OCc1ccc(Cl)cc1Cl)Nc1ccccc1,0,0.59017736,1739 -97214,CCOC(=O)NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,0,0.19575465,16414 -97218,CO/N=C/C1C(=O)NN=C1c1ccccc1,0,0.50887555,2942 -97271,Cc1ccc[n+](-c2nc([O-])sc2C=O)c1,0,0.36974692,6465 -97277,Cn1nc([N+](=O)[O-])nc1S(C)(=O)=O,1,0.32689434,8164 -97289,COCc1cc(N2CCN(c3ccccc3F)CC2)nc(-c2ccccc2)n1,0,0.30336255,9312 -97291,COCc1cc(N2CCCC2)nc(-c2ccccc2)n1,0,0.15217894,19628 -97313,CC(C)C(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0,0.18325901,17333 -97319,CCOC(=O)COc1c(/C=N\OC)cc(Cl)cc1OC,0,0.51706696,2810 -97327,Cn1ccc(=NC=C(C#N)C#N)c2ccccc21,0,0.32271308,8361 -97347,CCCNC(=O)c1nnsc1Sc1ccc(Cl)cc1,0,0.27422494,10918 -97349,Nc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.07492702,23340 -97351,CN1C(=O)CC(C(=O)Nc2ccccc2F)SC1=Nc1ccc2c(c1)OCO2,0,0.1466695,20019 -97362,CC(=O)CC(=O)Nc1ncccn1,0,0.15520294,19404 -97366,O=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,0,0.6906732,776 -97367,CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1,0,0.45315,3997 -97369,CN1CCc2c(sc(N)c2C(=O)O)C1,0,0.16240972,18860 -97412,CCCNC(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,1,0.3178384,8583 -97431,CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1,0,0.14762953,19960 -97441,O=C(O)c1cnc(N2CCOCC2)nc1,0,0.13957866,20471 -97460,O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccccc1F,0,0.31727758,8610 -97476,O=c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(Cl)[nH]1,0,0.53846556,2461 -97479,COC(=O)c1cc(Cl)cc(Cl)c1OS(=O)(=O)N(C)C,0,0.38491502,5946 -97511,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccccc1[N+](=O)[O-],0,0.27961776,10616 -97539,Fc1ccc(Oc2cnc3ccccc3n2)cc1,0,0.33980778,7588 -97548,CN(C)c1ccc(C(=O)NNC(=O)Nc2ccccc2)cc1,0,0.2584926,11959 -97569,NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,0,0.56068516,2103 -97603,CSc1nsc(/C=C/Nc2ccc(F)cc2)c1C#N,0,0.69630456,746 -97613,COC(=O)c1ccc(-n2ccnc2)cc1,0,0.2595727,11891 -97618,C/C(=N\NC(=O)c1ccccc1)c1cccc(Br)c1,0,0.5761685,1905 -97624,COc1ccc(/C=C(\C#N)C(=O)N=CN(C)C)cc1,0,0.45276213,4014 -97646,NC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.13656865,20663 -97657,Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1,0,0.13342723,20891 -97658,NC1=NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S1,1,0.6337573,1259 -97687,COc1ccc(S(=O)CC(=O)Nc2ccc(Cl)cc2Cl)cc1,0,0.25437018,12236 -97692,COc1ccccc1NC(=O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1,0,0.42719603,4693 -97695,COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1,0,0.3849487,5944 -97708,Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1,0,0.59497243,1682 -97727,O=C(OCc1cccnc1)C1=Cc2ccccc2OC1,0,0.21058707,15358 -97753,O/N=C/c1ccccc1Oc1ccc(Cl)cc1,0,0.6623374,1008 -97770,NC(=S)NNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1,0,0.2922549,9879 -97804,C=CCNC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.2998292,9489 -97814,CCOC(=O)C(C)Sc1nc(-c2ccccn2)ncc1OC,0,0.43909824,4368 -97851,COc1ccccc1C(=O)Nc1onc(C)c1C#N,0,0.47315833,3544 -97857,Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1,0,0.16308077,18804 -97859,O=C(CCl)c1c[nH]c(/C=N/Nc2ccccc2Cl)c1,0,0.8173614,230 -97875,O=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1,0,0.2848066,10303 -97945,CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12,0,0.22021034,14647 -97956,Cc1cc(Nc2nn(C)c(N)c2C#N)ccc1F,0,0.5414435,2412 -97983,CCCCNC(=O)Nc1nnc(SCC(=O)OCC)s1,0,0.1218111,21572 -98021,O=C(NNC(=O)C1CCN(Cc2cccc(F)c2)CC1)c1cccs1,0,0.06339133,23492 -98037,CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,0,0.2725288,11028 -98043,CC(=O)CC(=O)Nc1nc(C)cc(C)n1,0,0.17482707,17993 -98054,CN(C)CCNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O,0,0.17732604,17796 -98064,Cc1cc(N2CCOCC2)n2cc(-c3ccc(F)cc3)nc2n1,0,0.2534207,12306 -98088,CC(C)(C)c1nnc(NC(=O)c2ccc(Cl)nc2)s1,0,0.23401585,13665 -98095,NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,0,0.50135237,3049 -98100,Cc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1,0,0.66323894,996 -98128,O=C(NNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1cccs1,0,0.11123157,22173 -98132,CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1,0,0.5898158,1748 -98158,Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)c1,0,0.13775736,20591 -98165,Cc1noc(C)c1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.25592777,12131 -98177,Cc1nnc(SCCOc2ccccc2)s1,0,0.20939364,15429 -98205,O=C1CCCC(O)=C1C=Nc1cccc(C(F)(F)F)c1,0,0.2516116,12430 -98218,O=S(=O)(N/N=C/c1ccc(F)cc1)c1ccccc1,0,0.23766,13388 -98224,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl,0,0.19489394,16478 -98237,Cc1ccc(CNC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1,0,0.1774743,17788 -98250,CC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1,0,0.22481123,14323 -98252,C/C(=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1cnccn1,0,0.38689744,5876 -98273,O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1,0,0.48319414,3357 -98279,C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.30505922,9222 -98280,C=CCC(C(=O)OC)(C(=O)OC)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.2664195,11419 -98318,COC(=O)C1CC(O)CN1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.1104556,22204 -98326,O=[N+]([O-])c1cccnc1NCCc1ccccc1,0,0.28035992,10568 -98331,CCOC(=O)C(=O)c1c(C)cc2ccccn12,0,0.24246651,13084 -98332,CCCc1nnc(NC(=S)Nc2ccccc2)s1,0,0.38968843,5785 -98349,CNC(=O)Nc1ccc(C(=O)N/N=C\C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)cc1,0,0.58166295,1839 -98357,FC(F)(F)c1ccc2c(c1)NCC1CCCN21,0,0.28324458,10399 -98389,CSc1nc(C)cc(Oc2ccc(OCC(N)=O)nn2)n1,0,0.14770913,19952 -98467,Clc1ccc2nnc(Cl)n2n1,0,0.23302618,13734 -98482,CNC(=O)CS(=O)(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl,0,0.28896552,10056 -98485,COC(=O)c1scc(C)c1-n1ccc(C(=O)C(=O)N(C)C)c1,0,0.23773974,13380 -98496,CCOc1ccc(N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1,0,0.41576427,4990 -98498,COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1,0,0.47007912,3602 -98558,CN(C)/C=C/C(=O)c1ccccc1,0,0.4284435,4656 -98566,COC(=O)CCCNc1ncccc1[N+](=O)[O-],0,0.21632206,14963 -98578,Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1,0,0.32219446,8380 -98602,CCn1c(-c2sc(-c3ccccc3)nc2C)n[nH]c1=S,0,0.30190954,9398 -98605,Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1,0,0.32669845,8175 -98645,O=C(NCc1ccc(C(=O)O)cc1)OCc1ccccc1,0,0.115949936,21902 -98673,O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1,0,0.22330791,14431 -98679,C/C(=C\C(=O)c1sccc1Cl)N(C)C,0,0.51489186,2849 -98681,Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)c1cccs1,0,0.43028864,4612 -98719,CCCCc1nc(C#N)c(C#N)[nH]1,0,0.38122606,6045 -98721,CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O,0,0.37561044,6240 -98725,C=CCOc1cc(OC)c(OC)c(OC)c1,0,0.3156436,8692 -98765,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccs1,0,0.10987091,22231 -98786,COc1ccc(CN2C(=O)CCCc3ccccc32)cc1,0,0.38427797,5957 -98801,CC(=O)Nc1ccc(-c2csc(Nc3ncccn3)n2)cc1,0,0.37149644,6404 -98814,Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Br)c2n1,0,0.5807503,1850 -98822,O=c1c(Br)c(Br)cnn1-c1ccccc1,0,0.28838453,10083 -98834,O/N=C\c1ccccc1Oc1ccc(F)cc1,0,0.61225945,1457 -98856,CC(=O)Cn1ncc(Br)c(Br)c1=O,1,0.24395204,12990 -98858,Cc1cc(C(F)(F)Cl)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1,0,0.5615316,2090 -98866,COc1cc2ncnc(NCc3ccc(C)o3)c2cc1OC,0,0.6405636,1186 -98871,Cc1ccc(CN2CCSc3sccc3C2=O)cc1,0,0.20678414,15616 -98884,O=C(O)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1,0,0.09153358,22924 -98890,Cc1cc(C)n(/C(=C/N(C)C)C(=O)c2ccccc2)n1,0,0.43452555,4490 -98898,Cc1nn(C)c(Cl)c1C(=O)NCC(=O)Nc1ccc(C(C)C)cc1,0,0.15424827,19479 -98935,COc1cc2ncnc(NCCc3ccccc3)c2cc1OC,0,0.5750454,1916 -98940,COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.44727954,4146 -98941,CCOc1ccccc1C1C2=C(COC2=O)Nc2cc3c(cc21)OCO3,1,0.85856766,124 -98955,COC(=O)c1nc(N)sc1C(C)C,0,0.14143392,20342 -98961,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.16041261,18998 -98996,CC(=O)Nc1sc2c(c1C(c1cccc(F)c1)N1CCN(CCO)CC1)CCCC2,0,0.33639947,7730 -99000,CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.20321433,15859 -99009,Clc1ccc(COn2ccnc2)cc1Cl,0,0.20401637,15812 -99012,CCCN=Cc1ccc(O)cc1,0,0.419051,4896 -99053,Brc1nc(Br)n(Cc2ccccc2)n1,0,0.30777895,9077 -99065,COC(=O)CC(NC(=O)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1,0,0.15984856,19027 -99075,CCOC(=O)C(C)Oc1c(C(=O)OC)sc2ncccc12,0,0.31204927,8872 -99096,CC(C)Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.37716138,6179 -99097,Cc1ccc(F)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.17688209,17838 -99111,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)nn(Cc2ccc(F)cc2)c1C,0,0.66954744,934 -99117,CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C,1,0.517642,2801 -99136,Nc1nc2nccc(-c3ccccn3)n2n1,0,0.30139676,9421 -99176,CC(=O)C(Sc1nccc(-c2cccs2)n1)C(C)=O,0,0.2731915,10978 -99178,Cc1ccc(C)n1-c1c(C(=O)NN)cnn1-c1ccccc1,0,0.3150772,8721 -99185,Cc1ccc(S(=O)(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.297011,9651 -99194,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccn2)c1,0,0.113869354,22016 -99234,COC(=O)/C=C/c1oc2ccccc2c1C,0,0.6663573,964 -99248,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.16263342,18840 -99263,NC(=O)c1ncc(C(F)(F)F)cc1Cl,0,0.20703092,15597 -99268,C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.19177915,16717 -99293,Cc1ccc(CSC2=Nc3ccccc3C3=NC(=O)CN23)cc1,0,0.40043283,5430 -99305,CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1,0,0.28225017,10452 -99317,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C)cc1C,0,0.129625,21123 -99319,CCOc1ccc(NC(c2ccccn2)c2oc(CO)cc(=O)c2O)cc1,0,0.6668235,955 -99326,CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(OC)cc1,0,0.2713624,11112 -99336,CCOC(=O)C(NC(C)=O)C(=O)Nc1ccc(C(C)C)cc1,0,0.14971873,19812 -99343,CCCCNc1nc2ccccc2nc1Cl,0,0.38672876,5886 -99350,N#Cc1cnn2c(-c3ccc(Cl)cc3Cl)ccnc12,0,0.5273362,2646 -99368,Cc1ccc(NC(=O)C(C)NC(=O)OCc2ccccc2)cc1C,0,0.15772527,19202 -99371,COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1,0,0.36673966,6563 -99373,N=c1c2ccccc2nnn1-c1cccc(C(F)(F)F)c1,0,0.5299732,2603 -99378,CN(C)/C=C/C(=O)c1sccc1Cl,0,0.41279736,5076 -99384,CSc1ccc(C#N)cc1NC(=O)c1ccccc1,0,0.28279328,10418 -99402,N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1,0,0.3055387,9195 -99411,N#Cc1c(-c2ccccc2)nc2n1CCS2,0,0.2619819,11730 -99427,COc1cccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)c1,0,0.30366865,9291 -99518,Cc1ccc(N=Cc2c(O)cc(C)oc2=O)c(C)c1,0,0.49910516,3089 -99552,CNC(=O)C(NC(=O)Nc1ccc(C)cc1)C(C)(C)C,0,0.19306594,16632 -99580,CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC(C(=O)O)O2,0,0.23618396,13493 -99587,Cc1c(C)c(C)c(S(=O)(=O)n2[nH]c(=O)c(CCO)c2C)c(C)c1C,0,0.21145003,15289 -99610,O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccco1,0,0.31274015,8837 -99622,Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1,0,0.21744913,14869 -99652,NC(=S)Nc1cccc2cn[nH]c12,0,0.4347831,4486 -99670,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1,0,0.33272758,7904 -99717,COc1ccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)cc1,0,0.3362614,7737 -99725,CC(=O)c1cc(C#N)c(N2CCOCC2)nc1C,0,0.23899163,13303 -99745,CC(C)c1ccc(/C=C/c2ccc(=O)n(C)n2)cc1,0,0.6465245,1139 -99759,O=C1CSCN1c1ccc(Cl)cc1,0,0.30773896,9078 -99779,O=C(O)/C=C\c1ccccc1Oc1cccc(Cl)c1,0,0.5290962,2620 -99782,FC(F)(F)c1csc(N2CCOCC2)n1,0,0.29597577,9701 -99797,COc1ccc(-c2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.62081414,1374 -99803,COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2[N+](=O)[O-])cc1,0,0.1362404,20692 -99805,COc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.15314099,19559 -99814,O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12,0,0.45117974,4054 -99827,Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1,0,0.56735873,2018 -99834,CN(C)/C=C(\C=O)c1cccc(Cl)c1,0,0.27258018,11026 -99848,Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1,0,0.65693647,1057 -99850,CN(C)C(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.22397427,14380 -99853,CN(C)/C=C(\C#N)C(=O)Nc1ccccc1,0,0.43689546,4424 -99867,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,0.36374643,6665 -99929,c1ccc(-c2csc(-n3cccn3)n2)cc1,0,0.329785,8026 -99941,COC(=O)c1c(C(=O)OC)c(-c2ccc(C(C)(C)C)cc2)n2c1CS(=O)C2,0,0.34983456,7168 -99955,CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccccc1,0,0.3350448,7788 -99967,COc1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1C,0,0.6862153,804 -100003,Cc1cccc(C)c1NC(=S)/N=C/N(C)C,0,0.45698547,3908 -100008,CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1,0,0.49140686,3232 -100010,Nc1nc(N2CCN(c3ccccc3)CC2)n[nH]1,0,0.21117854,15313 -100013,CS(=O)(=O)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.2022109,15935 -100016,Cn1c(O)c(N=Nc2ccc(F)cc2)c2ccccc21,0,0.5484944,2283 -100046,Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(Cl)n1,0,0.4350474,4474 -100047,CSc1nnc(-c2ccccc2SC)o1,0,0.23251027,13770 -100064,O=C(/C(=C/O)N=Nc1ccccc1)c1cccs1,0,0.67883945,863 -100068,Cn1cccc1C(C#N)c1cccc(F)c1C#N,0,0.27653995,10783 -100071,CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1F,0,0.44823918,4125 -100095,NNC(=O)COc1ccc(C2SCCS2)cc1,0,0.27707115,10760 -100101,O=[N+]([O-])c1cccnc1N1CCN(c2ccccc2F)CC1,0,0.4265646,4708 -100121,COc1ccc(-c2cnc3nc(/N=C/N(C)C)nn3c2/N=C/N(C)C)cc1,0,0.5689863,1999 -100129,Cc1cccc(CSc2nnc(-c3ccco3)o2)c1,0,0.27622324,10803 -100152,Cc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1,0,0.1676104,18482 -100157,CCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O,0,0.18943718,16898 -100176,Nc1cc(N2CCOCC2)c(Cl)cc1[N+](=O)[O-],0,0.38658315,5890 -100191,C=CCO/N=C(/C)c1ccc(Oc2cnccn2)cc1,0,0.3576757,6878 -100202,COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)cc1,0,0.38419384,5961 -100205,CCNc1cc(N2CCOCC2)nc(SC)n1,0,0.20340146,15846 -100210,O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1)NCC1CCCO1,0,0.21183152,15265 -100215,Cc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1,0,0.60074323,1604 -100237,CC(C1CC1)N(Cc1ccccc1)C(=S)Nc1ccccc1,0,0.35738268,6890 -100241,Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(N)=O,0,0.19975932,16107 -100259,Cc1cc(-c2ccccc2)nc(N(C)N)c1S(C)(=O)=O,0,0.41039178,5140 -100274,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CBr,0,0.46010658,3842 -100305,CC(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1,0,0.4768486,3478 -100326,O=C(NCCCN1CCOCC1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.101861246,22576 -100352,COc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1,0,0.48132947,3391 -100355,Cc1nc2ncnn2c(C)c1Cc1cccc(C(F)(F)F)c1,0,0.41018188,5149 -100363,COC(=O)Cc1ccc2oc(-c3cccnc3)nc2c1,0,0.21822642,14807 -100412,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccc(F)cc3)CC2)cc1,0,0.11147268,22164 -100418,CCc1[nH]c(=O)[nH]c1C(C)S(=O)(=O)c1ccc(C)cc1,0,0.3965279,5556 -100449,NC(=S)Nc1cccc2[nH]ccc12,0,0.33952123,7600 -100456,Cn1cc2cccc([N+](=O)[O-])c2n1,0,0.28642288,10203 -100460,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1CCCN1CCOCC1,0,0.21713264,14884 -100478,CNc1cc(Cl)nc(SC)n1,0,0.3370386,7705 -100489,O=[N+]([O-])c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.81239915,238 -100511,C/C=C/Cn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O,0,0.43959147,4347 -100515,CNC(=S)NNC(=O)CNc1ccc(C)c(Cl)c1,0,0.2507791,12497 -100518,COn1c(-c2ccc(Cl)cc2Cl)nc2ncccc21,0,0.45206293,4031 -100519,O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1,0,0.2636582,11626 -100546,COC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.28148338,10504 -100571,Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.112295635,22122 -100579,Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1,0,0.3418693,7507 -100597,COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.60115224,1595 -100609,Cc1ccc(/C=C2\NC(=S)NC2=O)cc1[N+](=O)[O-],0,0.6315111,1279 -100618,Cc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1,0,0.42763525,4682 -100674,CCOC(=O)COc1cc(-n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)c(Cl)cc1Cl,0,0.3517013,7104 -100680,CC(C)C(C)(NC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O)C(N)=O,0,0.2480334,12702 -100693,Cc1cc(C)c(S(C)(=O)=O)c(NN)n1,0,0.39198032,5711 -100703,COc1cccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c1,0,0.35176072,7099 -100707,CCCS(=O)c1nc(C)cc(C)c1S(C)(=O)=O,0,0.25603247,12119 -100716,COCCCNCC(O)COc1cccc2[nH]c(C)cc12,0,0.43672684,4431 -100719,O=C1NCC(=O)N(Cc2ccccc2)/C1=C/c1ccccc1,0,0.48915762,3280 -100722,CN(CCc1nnc(N)s1)[N+](=O)[O-],0,0.18203622,17434 -100735,CCS(=O)(=O)c1ccc(C(=O)NC)c(Cl)c1Cl,0,0.34568182,7342 -100742,CNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.1935035,16591 -100766,CN(C)/C=N/c1[nH]ncc1C#N,0,0.41150087,5112 -100781,CCc1c(C)nn(C(=O)/C(C#N)=C\N(C)C)c1C,0,0.2047397,15756 -100795,COC(=O)c1cc(Br)c(N)cc1OC,0,0.35862264,6842 -100799,CCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC,0,0.24930291,12616 -100804,O=C(CN1CCN(c2ccccc2F)CC1)Nc1nnc(C(F)(F)F)s1,0,0.12905839,21155 -100824,COCCNC(=O)C1=NOC(Cn2cc(C#N)c(=O)n(C)c2=O)C1,0,0.21662949,14928 -100826,CCOc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1C,0,0.3182897,8559 -100829,CSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,0,0.29361865,9818 -100832,O=C(Nc1ccc(F)cc1F)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.2618341,11738 -100848,CCOC(=O)c1nc(NCc2ccccc2C)c2ccccc2n1,0,0.55788696,2149 -100849,Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(C)n1,0,0.2146664,15086 -100899,CC(=O)OCC1(C)CN(c2ccccc2)N(C(C)=O)C1=O,0,0.2340258,13663 -100913,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2Cl)n1,0,0.25547138,12158 -100918,CN(C)C(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.25066763,12503 -100919,NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O,0,0.23202845,13797 -100951,Cc1ccc(CNc2nc(Cl)c(C#N)s2)cc1,0,0.54496247,2352 -100963,COc1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1,0,0.36749196,6540 -100964,CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1,0,0.20892808,15464 -101065,COC(=O)CC(NC(=O)c1cccs1)c1ccc(OC)c(OC)c1,0,0.14554714,20084 -101082,CCOC(=O)c1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1,0,0.10228831,22560 -101112,COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1N=CN(C)C,0,0.5858131,1786 -101116,O=C(O)/C=C/C(=O)Nc1ccc2nccnc2c1,0,0.19942786,16126 -101128,COc1cccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)c1,0,0.32474342,8269 -101133,Cc1nc2ccc(N3CCN(C)CC3)cc2nc1C,0,0.46614105,3693 -101137,CCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC,1,0.407564,5225 -101148,CC(=C/c1ccco1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C,0,0.44259828,4262 -101155,Nc1nnc(Sc2ncccc2[N+](=O)[O-])s1,0,0.17853467,17709 -101192,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.2488909,12638 -101198,CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,0,0.28653997,10197 -101291,Cc1ccc2cn[nH]c2c1N,0,0.36187354,6730 -101300,CN(C)/C=N/c1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,0,0.30266055,9349 -101309,Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)c1,0,0.6332198,1262 -101327,COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.48328912,3354 -101339,Cc1c2c(nc3nnnn13)CCCC2,0,0.17995685,17597 -101349,O=C1CSc2ccc(C(=O)O)cc2N1,0,0.118319266,21770 -101360,COc1nc(Cc2ccc(Cl)cc2)nc2ccccc12,0,0.6314919,1280 -101368,CC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-],0,0.25925922,11915 -101370,CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1,0,0.22509447,14305 -101398,COc1ccc(N2CCN(C(=O)Cn3cncn3)CC2)cc1,0,0.15509495,19415 -101404,Fc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1,0,0.28315628,10401 -101445,CC1(C)SCC(C(=O)O)NC1=O,0,0.19223535,16685 -101456,COc1cc(N)c(Br)cc1C(=O)O,0,0.14644507,20033 -101500,COc1ccc(NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl)cc1[N+](=O)[O-],0,0.102204226,22566 -101506,COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0,0.26548386,11495 -101513,COC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1,0,0.30655688,9138 -101529,COc1ccc(C(=O)COc2ccccc2C(N)=O)cc1,0,0.2726592,11019 -101532,Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F,0,0.34299353,7447 -101536,Clc1ncc(CSc2ccccc2)s1,0,0.25461322,12209 -101542,CC(=O)Nc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,0,0.35766155,6879 -101549,O=C(Cn1ccc(=O)[nH]c1=O)NCCO,0,0.13045639,21086 -101552,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccco1,1,0.48331743,3352 -101574,Cc1ccc(-n2c(C)nn(CC#N)c2=O)cc1,0,0.1639642,18740 -101575,Cc1nn(CC#N)c(=O)n1-c1ccc(Cl)cc1,0,0.16856998,18413 -101644,Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1,0,0.38341838,5990 -101702,O=C1CC(c2ccc(Cl)cc2)CC(=O)C1CS(=O)(=O)c1ccccc1,0,0.32225785,8378 -101710,COCc1[nH][nH]c(=O)c1C=Nc1ccc(C(F)(F)F)cc1,0,0.33384025,7846 -101712,O=c1c(/C=N/N2CCOCC2)c(C(F)(F)F)[nH]n1-c1ccccc1,0,0.2780627,10697 -101714,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1,0,0.29451513,9767 -101722,O=c1[nH][nH]c(C(F)(F)F)c1/C=N/N1CCOCC1,0,0.18490936,17222 -101730,COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N21,0,0.13600437,20708 -101750,O=C(/C=C\N1CCc2ccccc21)C(F)F,0,0.49346623,3190 -101753,COC(=O)c1ccc(N=Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1,0,0.2950305,9747 -101754,CCOC(=O)c1noc(C)c1C(=O)Nc1nccs1,0,0.13478325,20796 -101772,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Br)c1,0,0.54678583,2325 -101775,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1,0,0.2532939,12312 -101787,COC(=O)c1scc(C)c1NC(=O)C(Cl)c1ccccc1,0,0.24740407,12745 -101788,C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C,0,0.5056892,2986 -101790,CO/N=C/C(C#N)=C/c1cc(C(=O)c2ccccc2)cn1C,0,0.6090195,1500 -101798,O=c1[nH]nc(CNc2ccc(OC(F)(F)F)cc2)c2ccccc12,0,0.5462725,2331 -101799,O=c1ccc(NS(=O)(=O)c2ccccc2Cl)cn1Cc1ccc(Cl)c(Cl)c1,0,0.40701702,5238 -101802,O=C(O)c1ccccc1-c1nc2cc(Cl)ccc2c(=O)n1O,0,0.26832744,11302 -101803,CC(=O)c1cnc(SCC(=O)O)nc1C,0,0.088578776,23013 -101811,CC(=O)c1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1,0,0.25208223,12400 -101825,O=C(NCCCl)c1ccc(OCc2ccccc2)cc1Cl,0,0.3107752,8925 -101854,O=C(NNC(=O)c1ccccc1-n1cccc1)c1ccc(F)cc1,0,0.30727783,9095 -101861,CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S,0,0.5939113,1694 -101871,O=c1[nH]c(Cc2ccccc2Cl)nc2ccccc12,0,0.5661011,2033 -101875,COCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2)n1,0,0.27400738,10930 -101877,COCCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,0,0.22989337,13965 -101902,O=C(N/N=C\c1ccccc1)c1ccccc1-n1cccc1,0,0.62247914,1358 -101908,O=c1[nH]nc(CNc2cccc(C(F)(F)F)c2)c2ccccc12,0,0.49992478,3078 -101942,O=C(NCc1ccccc1)c1ncn[nH]1,0,0.15394689,19511 -101958,O=C1CC(c2ccccc2F)c2c(c3ccccc3[nH]c2=O)O1,0,0.61987543,1386 -101977,COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O,0,0.70642924,670 -101985,O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)C1CCCO1,0,0.2702757,11195 -101986,COc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1C(N)=O,0,0.5193566,2767 -101999,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC,0,0.13983597,20450 -102004,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(Br)cc1,0,0.32685876,8168 -102015,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1,0,0.18098184,17521 -102028,Nc1ncnc2nc(SCCC(=O)O)[nH]c12,0,0.14966969,19817 -102038,COc1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1,0,0.21794346,14833 -102051,CC(C)C(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O,0,0.30960742,8990 -102061,CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1,0,0.4822855,3373 -102095,O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.18150203,17464 -102118,Cc1ccc(NCC(O)C(O)C(O)CO)c(N=Nc2ccccc2)c1C,0,0.49997854,3077 -102128,CCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1,0,0.13530578,20761 -102159,O=C1NC(=S)N/C1=C/c1cccc([N+](=O)[O-])c1,0,0.6931351,764 -102197,Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12,0,0.34540352,7359 -102203,O=C(Nc1nc(-c2cccnc2)cs1)c1cccc([N+](=O)[O-])c1,0,0.34356692,7427 -102214,Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1N,0,0.60199034,1588 -102216,CN1CCO/C1=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-],0,0.24743487,12741 -102223,COc1ccc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc1,0,0.31316906,8821 -102247,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.18316512,17336 -102269,COc1cccc(C(=O)NCC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)c1,0,0.49045134,3254 -102280,O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1,0,0.3147431,8740 -102281,CC(=O)Nc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,1,0.89426565,71 -102287,CCCCN(C)CCCNC(=O)/C=C1\Sc2ccccc2NC1=O,0,0.4258384,4722 -102309,COc1cc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)ccc1OC(C)=O,0,0.55327374,2212 -102315,COc1ccccc1NC(C)C(=O)N/N=C/c1cccs1,0,0.36069492,6770 -102333,COc1ccc2nc(NC(=O)CC3Oc4ccccc4NC3=O)sc2c1,0,0.51972574,2763 -102335,CCN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccccc1,0,0.14953896,19825 -102347,CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,0,0.3031301,9322 -102351,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.54136246,2416 -102356,CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O,0,0.8727887,99 -102366,O=C1c2cccnc2C(Nc2cccc(F)c2)N1Cc1ccco1,0,0.22134694,14551 -102378,CCc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1,0,0.37281758,6351 -102382,COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1,0,0.6864898,801 -102397,COc1ccc(-c2cc(N3C(=O)Nc4ccccc4N3O)n[nH]2)c(OC)c1,0,0.5964404,1668 -102404,COC(=O)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.0940114,22848 -102451,O=C1Nc2ccccc2N(O)N1c1cc(-c2ccc(Cl)cc2)[nH]n1,0,0.56923944,1997 -102473,Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(=O)[nH]c3ccccc3c21,0,0.30491897,9228 -102481,O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc(Cl)cc1,0,0.22523019,14297 -102519,Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1C,0,0.4088948,5188 -102522,Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1,0,0.53796786,2472 -102550,COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1,0,0.75990534,430 -102566,COc1cc(/C=N/NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O,0,0.66393894,986 -102572,O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O,1,0.16468604,18685 -102621,COc1ccccc1CNC(=O)C(C)Sc1ccsc1[N+](=O)[O-],0,0.16529413,18642 -102625,O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.124877185,21407 -102638,CC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1,0,0.3125705,8844 -102658,COCCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(F)c3)ccc2c1=O,0,0.27197406,11065 -102670,NCCNc1ccc2nnnn2n1,0,0.1736027,18073 -102689,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2O)c1C#N,0,0.8701936,104 -102693,O=c1c2[nH]c3ccc(F)cc3c2nc2n1CCS2,0,0.33096278,7975 -102704,CC(C)(C)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCC(=O)O)cc1,0,0.27267426,11017 -102714,COc1cc(/C=N/NC(=O)CNC(=O)c2ccco2)ccc1O,0,0.21814825,14820 -102721,COc1ccc(S(=O)(=O)N2CC=C(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1,0,0.19854634,16197 -102760,Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12,0,0.6387331,1208 -102767,COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2Cl)cc1,0,0.71937084,609 -102798,Cc1c(C(=O)O)nnn1-c1nonc1N,0,0.08238534,23188 -102820,Cn1nnnc1SCC(=O)NCc1cc([N+](=O)[O-])ccc1O,0,0.17191617,18175 -102826,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1,0,0.0869132,23062 -102833,O=[N+]([O-])c1cccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)c1,0,0.7290597,569 -102837,CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O,0,0.13372386,20872 -102844,Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O,0,0.74913406,477 -102847,O=C(O)c1cccc(N/N=C/c2cccnc2)c1,0,0.17223236,18161 -102858,O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0,0.5601899,2114 -102867,O=C(NCc1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.0861404,23082 -102876,COc1cc(/C=C2/C(=O)CNC2=O)ccc1O,0,0.4784568,3444 -102879,O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,0,0.6724031,906 -102896,COc1ccc2oc(=Nc3ccc(C(=O)O)cc3)c(C(=O)NCc3ccco3)cc2c1,0,0.37181166,6394 -102900,COc1ccc(-c2cnnc(N/N=C/c3ccc(O)cc3)n2)cc1,0,0.67941844,857 -102910,O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O,0,0.79591566,284 -102922,COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.1567425,19279 -102932,Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1,0,0.34291962,7451 -102947,CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1,0,0.3594438,6820 -102948,O=C(Nc1cccnc1)c1cc(-c2ccccc2O)on1,0,0.23636721,13480 -102971,Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1,0,0.28610167,10217 -102974,Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1,0,0.27624962,10802 -103002,CCC(C)NC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.19854575,16199 -103003,CCCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.2758547,10821 -103018,NC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1,0,0.1706844,18256 -103056,COC(CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1)OC,0,0.19706288,16310 -103067,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1,0,0.13478282,20797 -103074,Cc1ccccc1OCCn1cc(C(=O)O)c2ccccc21,0,0.18205859,17429 -103080,COc1cccc(N2C(=O)/C(=C\c3cccs3)NC2=S)c1,0,0.5383228,2465 -103088,Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c([N+](=O)[O-])c1N,0,0.5587222,2136 -103094,NC(=O)c1nn(CC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.1319109,20998 -103107,O=C(NCc1ccc(Cl)cc1)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1,0,0.40257415,5363 -103148,O=C(CSc1ccsc1[N+](=O)[O-])Nc1cccc(F)c1,0,0.2276958,14134 -103158,CCOc1c2ccoc2nc2c(OC)c(OC)ccc12,0,0.602663,1583 -103174,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0,0.38438419,5953 -103191,CC(O)CCc1ccc(O)cc1,0,0.2277353,14128 -103220,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,0,0.6307309,1286 -103229,C/C=C(\C)C(=O)NCCN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(O)cc1,0,0.20531537,15713 -103235,COc1ccc2c(c1OC)C(=O)OC2,0,0.38474268,5948 -103249,O=C(Nc1nc2cc3c(cc2s1)OCO3)c1cccc(N2C(=O)CCC2=O)c1,0,0.2585342,11957 -103256,Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1,0,0.345287,7367 -103259,COc1cc(C(=O)N(c2ccc(C)c(C)c2)C2C=CS(=O)(=O)C2)cc(OC)c1OC,0,0.4912761,3234 -103261,Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.18693861,17076 -103263,COc1ccc2c3c([nH]c2c1)C(C)NCC3,0,0.5272964,2647 -103269,CC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1,0,0.31798962,8572 -103278,Cc1c(O)ccoc1=O,0,0.31834552,8558 -103309,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1,0,0.74937654,474 -103327,O=C(O)CCCCCCCCCCCc1ccccc1,0,0.25922194,11917 -103372,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1,0,0.6528765,1085 -103402,COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1,0,0.24559921,12867 -103423,COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1,0,0.16304243,18808 -103425,Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1,0,0.5033438,3019 -103435,Cc1cccc2sc(NNC(=O)C3=COCCO3)nc12,0,0.5453964,2344 -103437,Cc1cc(C)cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1,0,0.2636734,11623 -103445,Cc1c(C(=O)C(=O)N2CCC3(CC2)OCCO3)c2ccccc2n1C,0,0.23499987,13610 -103463,CCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12,0,0.16445956,18705 -103468,Cc1ccc(OCC(=O)NN2C(=O)c3ccccc3C2=O)cc1,0,0.22883391,14038 -103484,Cc1c(C#N)c(N)nc(Cl)c1C#N,0,0.5289534,2625 -103489,COc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1,0,0.5992936,1627 -103520,COc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1,0,0.6533211,1081 -103528,N#Cc1c(-c2ccc(F)cc2)nc(-c2ccccc2)[nH]c1=O,0,0.6925969,767 -103533,CCNC(=S)NNC(=O)c1ccc2ncccc2c1,0,0.1453695,20097 -103537,O=C(O)Cc1ccc(OCc2ccc(Cl)nc2)cc1,0,0.23550978,13560 -103543,Cn1cc2cc(NC(N)=S)ccc2n1,0,0.34812233,7257 -103548,CSc1cc(-c2ccccc2)[nH]c(=O)c1C#N,1,0.47072238,3588 -103573,O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1Cl,0,0.23138212,13848 -103644,Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12,0,0.30070934,9448 -103657,O=C(O)c1ccccc1C(=O)NNc1cccc(Cl)n1,0,0.17243724,18147 -103660,Cc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O,0,0.19413678,16535 -103668,COc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1,0,0.629922,1291 -103706,O=c1[nH][nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12,0,0.39383927,5650 -103710,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(F)cc1,0,0.32416978,8297 -103764,COc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1,0,0.19661249,16335 -103767,O=C(Nc1nc2ccccc2s1)c1ccccc1,0,0.4428781,4252 -103799,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO,0,0.08136715,23211 -103803,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1,0,0.5522833,2223 -103832,O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1ccccc1F,0,0.17181031,18181 -103855,COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)COC)c1C,0,0.13180572,21012 -103867,O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1,0,0.13235398,20964 -103879,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2s1,0,0.15656537,19301 -103881,CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.097428575,22735 -103883,O=c1c(-c2ccccc2)c[nH]n1-c1cccc([N+](=O)[O-])c1,0,0.45315775,3996 -103890,CCN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1,0,0.112909526,22074 -103896,CSc1ccccc1NC(=O)CN1CC(C)OC(C)C1,0,0.11749162,21819 -103943,CN(C)S(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0.18055244,17554 -103956,CCO[C@H]1OC(C(=O)O)=C[C@@H](C)[C@@H]1CCCO,0,0.13494585,20785 -103995,Cc1nnc(SCC(=O)N(C)c2ccccc2)n1Cc1ccccc1,0,0.22582866,14255 -104007,CO/N=C/C(C#N)=C/c1cc(C(=O)c2ccc(F)cc2)cn1C,0,0.61437315,1439 -104015,CN(C)c1ccc(/C=N/O)cc1,0,0.5863503,1778 -104016,O=C(O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.09733093,22744 -104017,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO,0,0.13490537,20790 -104036,O=C(O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.1274408,21252 -104037,O=C(O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.073128,23372 -104042,CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.06477605,23474 -104074,Cc1cc(C)c(NC(=O)COC(=O)C2CCC(=O)N2)c(C)c1,0,0.17569005,17928 -104076,O=C1OCC(c2ccccc2)=C1c1ccccc1[N+](=O)[O-],0,0.7064035,671 -104093,COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1Cl,0,0.19324902,16615 -104099,CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)s1,0,0.13725336,20626 -104168,CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccccc2)[C@H]1CCCO,0,0.16622524,18574 -104179,Cn1nc(C(=O)OCc2ccc(Br)cc2F)c2ccccc2c1=O,0,0.2930492,9837 -104202,CC1(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)CC1(Cl)Cl,0,0.15877903,19111 -104213,COc1ccccc1C(=O)CSc1nnc(-c2ccco2)o1,0,0.22935519,14000 -104224,S=c1[nH]nc(CN2CCCCC2)n1-c1ccc(Cl)cc1,0,0.2260527,14243 -104234,CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.12348185,21485 -104241,Cc1nc(N2CCOCC2)sc1C(=O)NN,0,0.40776047,5217 -104242,COc1cc(CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1OC,0,0.27328452,10971 -104245,c1ccc(CN2CCC(Nc3ncnc4sccc34)CC2)cc1,0,0.33658794,7725 -104255,CNC(=S)NNC(=O)c1ccccc1F,0,0.29482874,9754 -104271,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)nc1,0,0.30738482,9091 -104287,CC(=O)Oc1ccc(-c2cccc(C(=O)NCCO)c2)cc1,0,0.24039195,13231 -104291,Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1,0,0.11900993,21729 -104360,Cc1ccc(C(=O)NCC#N)cc1,0,0.21726654,14879 -104365,COc1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1,0,0.2205104,14620 -104402,Cc1cc(C)cc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c1,0,0.29612583,9696 -104418,O=C(CSc1ccc(Br)cc1)NCC1CCCO1,0,0.1619367,18899 -104420,CCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1,0,0.268718,11281 -104439,Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1,0,0.11120434,22176 -104466,COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C,0,0.21549785,15019 -104479,Cn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O,0,0.14931317,19843 -104494,COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1,0,0.42798916,4671 -104514,N#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1,0,0.4826089,3369 -104545,COc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12,0,0.18651575,17107 -104566,COc1ccccc1N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.2526042,12358 -104580,O=C(/C=C/c1cccs1)NCc1ccccc1,0,0.3413417,7530 -104587,Cc1ccsc1/C=N/NC(=S)NC1CCCCC1,0,0.5989938,1631 -104598,CCOC(=O)c1ccc2nc(CCC(=O)N[C@H](C(=O)OC)C(C)C)c(=O)n(CC)c2c1,0,0.13359846,20879 -104612,CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.18531603,17201 -104656,O=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1,0,0.20509154,15727 -104673,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CC1,0,0.1414032,20348 -104685,COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC,0,0.20160364,15980 -104701,Cc1ccc(Cn2nc(C)c(C=O)c2Cl)cc1,0,0.6021129,1586 -104719,CN(C)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.30231822,9379 -104747,CC(C)(C)C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1,0,0.16849929,18420 -104756,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cccnc1,0,0.14706314,19996 -104758,Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.19855362,16195 -104776,COc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cn1,0,0.6657728,968 -104779,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N,0,0.10567177,22411 -104799,COc1cc(SC)ccc1C(=O)Nc1cc(C)ccn1,0,0.46183407,3800 -104813,Cc1n[nH]c(C)c1CCCCOc1ccccc1,0,0.29721975,9643 -104826,Nn1cnc2scc(-c3cccs3)c2c1=O,0,0.4310604,4593 -104833,CN(C)C(CNC(=O)/C=C/c1cccc(Cl)c1)c1ccccc1,0,0.2519874,12409 -104908,Cn1cnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.095533505,22804 -104912,CC1CCCC/C1=N\NC(=S)Nc1ccccc1,0,0.40275142,5354 -104948,Cc1cccc(Oc2ccc(Cl)cc2N)c1,0,0.42824382,4663 -104975,COc1ccccc1CNC(=O)COC(=O)Cc1ccsc1,0,0.1474951,19966 -105007,CCn1c(C)nc2cc(C#N)ccc21,0,0.3103699,8951 -105010,O=C(CN1CCCCCC1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.17400168,18050 -105025,C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc2c(c1)OCO2,0,0.56295776,2074 -105044,CC(=O)Cc1nsc(NC(=O)c2ccc(Cl)cc2Cl)n1,0,0.34851673,7238 -105049,COC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1,0,0.12299238,21508 -105052,Cn1nnnc1SCc1ccc(Cl)cc1,0,0.1642867,18717 -105054,CC(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1,0,0.19949658,16124 -105060,O=C(NCCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1,0,0.3445051,7402 -105063,Cc1c(C(=O)c2cccc(F)c2)c2ccccn2c1CCC#N,0,0.5009633,3057 -105071,CCNC(=O)COC(=O)c1sccc1C,0,0.13803698,20571 -105074,Cc1ccc(NC(=S)Nc2cccc3cnccc23)c(C)c1,0,0.5655784,2038 -105078,CC(=O)NCC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.13867028,20532 -105088,Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)c1cccs1,0,0.095981725,22787 -105098,CCOC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C,0,0.44456598,4217 -105101,Cc1cccc(NC(=S)N(C)C2CCCCC2)c1,0,0.281652,10492 -105111,O=C(COC(=O)Cc1ccsc1)Nc1ccccc1,0,0.15651524,19305 -105140,CC(C)(C)c1nnc2sc(SCC(=O)N3CCc4ccccc43)nn2c1=O,0,0.10806549,22309 -105166,CC(=O)Nc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1,0,0.23538682,13577 -105175,O=C(CSc1nncn1-c1ccccc1)NC1CCCCC1,0,0.11641839,21877 -105186,CN1CC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O,0,0.08156752,23204 -105189,C=CCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F,0,0.28693736,10173 -105218,CCCNC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC)c1C,0,0.20311262,15866 -105235,CCNC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1,0,0.10446075,22466 -105243,Cc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1,0,0.14135106,20353 -105253,COc1ccc(N2CCN(c3cc(C)c4ccc(C)cc4n3)CC2)cc1,0,0.6970388,743 -105254,NC(=O)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1,0,0.5055563,2989 -105256,Cc1cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(C)n1C,0,0.37588772,6226 -105272,CCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1,0,0.36486536,6626 -105285,Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1C,0,0.18623114,17131 -105289,CCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.2526014,12359 -105302,NC(=O)COC(=O)c1ccccc1OCc1ccccc1,0,0.13966642,20463 -105303,O=C(OCC(=O)N1CCCC1)c1ccc(OC(F)(F)F)cc1,0,0.15683943,19272 -105319,COc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC,0,0.19836129,16215 -105333,COc1ccc(C(=O)OCC(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.11966797,21692 -105343,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(Br)ccc1Cl,0,0.35070047,7137 -105352,OCCNCCCOc1cc(Cl)ccc1Cl,0,0.32694265,8162 -105410,CCCCN=C1NN=C(c2ccc(C)c(C)c2)CS1,0,0.6966454,744 -105419,CSc1ncccc1C(=O)OCC(=O)c1cccc(Br)c1,0,0.22573712,14260 -105424,Fc1cccc(/C=N/Nc2ccc3ccccc3n2)c1,0,0.5565002,2168 -105428,CC(=O)c1ccc(Oc2ncnc3sccc23)cc1,0,0.41190177,5102 -105468,COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1,0,0.19836766,16214 -105469,O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccccc1,0,0.8708197,103 -105486,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1F,0,0.46379334,3748 -105498,COCCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O,0,0.3518555,7095 -105509,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,0,0.23982291,13268 -105515,COP(=O)(OC)/C(C=O)=N/Nc1ccc([N+](=O)[O-])cc1,0,0.49296048,3200 -105536,COc1ccc(NC(=O)C(NCC(C)C)c2ccccc2)cc1Cl,0,0.2712981,11117 -105562,Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C,0,0.34081054,7552 -105568,COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1OC,0,0.49626455,3140 -105591,CC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(\C)O,0,0.25330073,12311 -105601,Cc1ccc(CNC(=O)CN2C(C)CCCC2C)cc1,0,0.32585153,8226 -105628,CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1NC(=O)c1ccco1,0,0.46272692,3774 -105636,CCc1nc2ccccc2c(C(=O)OCC(=O)C(C)(C)C)c1C,0,0.3058488,9176 -105637,COc1ccccc1Oc1ncnc2c1oc1ccccc12,0,0.5474584,2305 -105658,Cc1noc(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1,0,0.09371418,22859 -105665,NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.18237145,17408 -105675,CCNC(=O)COC(=O)Cc1ccc(Cl)cc1Cl,0,0.17597347,17908 -105694,COc1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC(F)F,0,0.55211604,2225 -105695,CC1CN(/C=C/C(=O)C(F)(F)F)CC(C)O1,0,0.4902221,3262 -105707,COc1cccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)c1OC,0,0.5960273,1673 -105790,O=C(Nc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)cc1,0,0.29784736,9607 -105796,C=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C,0,0.10316925,22528 -105816,COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)N1C(C)CCCC1C,0,0.1293417,21142 -105819,Cc1cnc(NC(=O)c2cncc(Br)c2)s1,0,0.37511003,6264 -105820,O=C(Nc1nc(-c2ccccn2)cs1)c1ccco1,1,0.38258803,6018 -105838,CC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.20289907,15882 -105848,COc1ccc(N2C(=O)C(F)(F)C2c2ccccc2F)cc1,0,0.3635854,6675 -105852,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc(F)c(F)c1F,0,0.063803144,23487 -105889,Cc1c(NC(=O)C(C)N2C(=O)NC3(CCC(C)CC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.14257562,20270 -105915,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2ccccc2n1,0,0.33942404,7605 -105935,NNC(=S)NC1CCCCC1,0,0.40810865,5205 -105978,CC1CCCCC1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.17082332,18246 -105982,CCc1ccc(C(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.23072198,13896 -105983,O=C(CCc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1,0,0.17864366,17699 -106007,Cc1cc(C)n2nc(SCCOc3ccccc3F)nc2n1,0,0.22268887,14461 -106027,O=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2,0,0.37534633,6251 -106029,C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1,0,0.45499185,3952 -106033,COc1ccc2c(c1)S(=O)(=O)c1ccccc1N2,0,0.46793348,3652 -106038,Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.12419555,21441 -106055,CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.18073757,17539 -106065,CC(C1CC1)N(Cc1ccccc1)C(=O)NC(=O)c1ccc(F)cc1,0,0.22071178,14599 -106100,NC(=O)C1CCN(C(=O)CNC(=O)c2ccccc2)CC1,0,0.08062019,23226 -106108,Cc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,0,0.12128985,21607 -106113,NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N,0,0.22609107,14239 -106125,C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,0,0.110949844,22187 -106128,NC(=O)COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2,0,0.15226015,19624 -106139,O=C(Nc1ccccc1N1CCOCC1)c1cc(Br)c(Br)s1,0,0.46939757,3617 -106153,COc1ccccc1Oc1ccc(Oc2ccccc2OC)cc1,0,0.59377843,1695 -106167,O=C(COC(=O)c1cccnc1Cl)NCCC1=CCCCC1,0,0.09153237,22925 -106189,Clc1cccc(NCc2ccccc2)n1,0,0.2968589,9661 -106226,Cc1ccc2nc(SC(C)C(=O)N3CC(C)OC(C)C3)[nH]c2c1,0,0.18141139,17473 -106229,CCc1cc2c(SCC(=O)NC3CCS(=O)(=O)C3)ncnc2s1,0,0.19234137,16677 -106233,CSc1ccccc1NC(=O)CN(C)CC(=O)NCc1ccccc1,0,0.21197987,15252 -106234,CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1,0,0.19302447,16636 -106240,CCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O,0,0.24189788,13121 -106263,COCC(C)n1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c1C,0,0.36947763,6479 -106280,COc1ccccc1NC(=O)/C=C1\NC(=O)CS1,0,0.31065077,8934 -106281,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,0,0.21508533,15051 -106306,O=[N+]([O-])c1ccc2nc(-c3ccc(OC(F)F)cc3)cn2c1,0,0.6665282,960 -106329,COc1ccccc1Nc1nc(Cl)c(C=O)s1,0,0.6109384,1476 -106394,NNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.25517213,12172 -106430,COc1ccc(CNc2ncccn2)cc1OC,0,0.32313576,8340 -106432,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)s1,0,0.34983057,7169 -106436,COc1ccc(N2CCN(CC(=O)Nc3ccccc3SC)CC2)cc1,0,0.2014566,15991 -106453,CCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1,0,0.36573842,6597 -106491,CC(=O)Nc1cccc(C(=O)Nc2nc(C)cs2)c1,0,0.19595344,16402 -106546,CCCn1c(N)cc(=O)n(CCC)c1=O,0,0.24928258,12617 -106548,CCOC(=O)/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1Cl,0,0.2155824,15014 -106553,CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1,1,0.6497008,1114 -106585,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)cc(OC)c1,0,0.5201854,2751 -106590,CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0,0.12801592,21211 -106601,CC(C)c1ccc(NC(=O)COc2ccccn2)cc1,0,0.23650385,13468 -106617,COc1cc(CCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,0,0.28096336,10537 -106631,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cccnc1Cl,0,0.284885,10295 -106645,Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.21196598,15253 -106661,COc1ccc2c(C)cc(SC3CCOC3=O)nc2c1,0,0.49848628,3101 -106662,Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.27785024,10713 -106668,NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.19771923,16252 -106683,O=C(CCl)Nc1ccccc1C(=O)c1ccccc1,1,0.8572197,129 -106718,COc1cc(OC)nc(/N=C/N(C)C)n1,0,0.43625802,4449 -106722,Cc1cc(C)cc(OCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.2422548,13103 -106729,CC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1,0,0.18531369,17202 -106737,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c(OC)c1,0,0.14170283,20331 -106765,Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccn2)n1,0,0.22884294,14035 -106768,Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl,0,0.10172198,22582 -106778,O=C(COC(=O)c1nc(Cl)ccc1Cl)NCc1ccccc1,0,0.25526905,12167 -106791,CCOC(=O)c1csc(NC(=O)c2ccc(OCC)cc2)n1,0,0.27460635,10894 -106813,Cc1ccc(/C=N/N2CCOCC2)s1,0,0.2686289,11285 -106820,Cc1nc2ccc(NC(=O)COc3cccc(F)c3)cc2s1,0,0.38988948,5783 -106866,Cc1ccc(CNC(=O)COC(=O)CCC(=O)c2cccs2)cc1,0,0.11590622,21904 -106890,Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(Br)c1,0,0.13231705,20966 -106901,O=C(COc1ccc2ccc(=O)oc2c1)N1CCc2ccccc21,0,0.20719981,15584 -106905,CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1,0,0.4118396,5104 -106918,CCC(/C=N/NC(=O)c1ccccc1F)CC,0,0.42683515,4701 -106941,O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09893188,22681 -106942,CC/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(OC)c(OC)c1,0,0.43835682,4383 -106946,COc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC,0,0.5393684,2451 -106952,COC(=O)C1CCN(C(=O)CSc2nc3ccc(OC)cc3[nH]2)CC1,0,0.11380446,22021 -106963,COc1ccc(Br)c(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)c1,0,0.24650261,12815 -106964,CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O,0,0.6143116,1440 -106969,C/C(N)=C(/C#N)C(=O)COC(=O)c1cc2c(s1)CCCC2,0,0.22170538,14515 -106980,CCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.114256226,21990 -106987,Nc1c(N(CCO)C(=O)/C=C/c2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.37201715,6382 -106991,NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1,0,0.16037267,19000 -106998,CCOc1ccccc1NC(=O)COC(=O)C(CC)c1ccccc1,0,0.16220506,18876 -107041,COc1ccc(C)cc1-n1[nH]nnc1=S,0,0.25958887,11889 -107052,CNC(=O)c1c2c(nc3ccc(Br)cc13)CCCC2,0,0.4938076,3185 -107098,CCN1CCN(CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0,0.19287111,16644 -107139,O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2n1,0,0.36896226,6500 -107185,CN(C)CC(O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.8283646,198 -107189,C/C(=N\OCC(=O)Nc1ccc(Br)cc1)c1cccs1,0,0.31817356,8565 -107206,Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCCCC1,0,0.1328954,20928 -107227,CC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.52113,2737 -107231,O=C(OCC(=O)N1CCOCC1)c1c(Cl)ccc(Cl)c1Cl,0,0.1500771,19789 -107247,CCOc1ccccc1NC(=O)c1cc(SC)ccc1Cl,1,0.3688781,6503 -107250,CC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13551368,20746 -107251,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCCCN2CCOCC2)cc1,0,0.34968165,7176 -107259,CC(C)(C)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.08440604,23132 -107263,Fc1ccc(/C=N/N2CCOCC2)c(F)c1,0,0.24751769,12733 -107270,O=C(COC(=O)Cc1cccs1)Nc1ccccc1Cl,0,0.14458533,20143 -107274,C/C(CC(=O)NCc1ccco1)=N\NC(N)=O,0,0.18696241,17075 -107293,COc1cc(/C(C)=N/N2CCOCC2)cc(OC)c1OC,0,0.26930413,11250 -107299,C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.41825995,4913 -107341,CC[C@H](C)[C@H](NC(N)=O)C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.1352114,20769 -107385,COCC(C)n1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc2c1=O,0,0.16088611,18968 -107425,CCCCNC(=S)NNC(=O)c1c(C)nc2ccccn12,0,0.29626957,9692 -107444,C=CCn1c(=S)[nH]c2sccc2c1=O,0,0.2751849,10857 -107499,CCN1CCN(c2ccc(N)c(C)c2)CC1,0,0.2945947,9765 -107500,CCOc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC2)cc1,0,0.07835547,23275 -107502,Cc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.2525002,12371 -107546,COc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1,0,0.10961059,22242 -107555,CCOC(=O)NC(=O)COC(=O)c1cccc2ccccc12,0,0.23039995,13926 -107563,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)c1,0,0.25819722,11981 -107564,N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(F)cc1,0,0.20157689,15984 -107593,CCN(CC)C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0.23060614,13909 -107606,Cc1cc(C(=O)COc2ccc(Cl)cc2Br)c(C)n1C,0,0.3879145,5843 -107608,CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1,0,0.13452817,20819 -107611,Cc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O,0,0.3573306,6892 -107615,Cc1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])n1,0,0.18028045,17574 -107627,COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1OC,0,0.33494422,7795 -107631,COc1cc(NC(=O)c2cccnc2SC)cc(OC)c1,0,0.36928374,6489 -107637,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(F)cc2Cl)c1,0,0.23587799,13522 -107661,Cc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1,0,0.08345229,23161 -107664,Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)o1,0,0.40784296,5215 -107676,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-],0,0.15858345,19134 -107677,O=C(COc1ncnc2ccccc12)c1ccc(Cl)cc1,0,0.4135525,5057 -107695,CCCCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC,0,0.103908025,22490 -107706,CC(=O)c1sc(NC(=O)COc2ccccc2)nc1C,0,0.27746543,10734 -107732,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC,0,0.22151308,14536 -107739,O=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1,0,0.29691818,9656 -107762,COc1cccc(CC(=O)Nc2nc3ccccc3[nH]2)c1,0,0.5234744,2709 -107782,CC(C)NC(=O)NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.31401482,8790 -107793,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1Cl,0,0.363537,6678 -107797,CCNC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.07743452,23298 -107829,Fc1ccc(F)c(NC(=S)NCCc2ccccc2)c1,0,0.2981658,9592 -107840,CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1,0,0.30897152,9028 -107848,CC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2,0,0.3257074,8230 -107849,CC(=O)c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.32094148,8439 -107858,COc1ccc(CCNC(=O)C(CC(C)C)NC(N)=O)cc1,0,0.14442831,20154 -107883,Cc1cc(=O)cc(C)n1-c1ccc(F)cc1F,0,0.3591777,6827 -107921,COc1ccccc1C(=O)NC(CCSC)C(=O)OC(C)C(N)=O,0,0.090633765,22951 -107923,O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(Cl)c1,0,0.2258314,14254 -107934,CC1CCCN(CC(=O)c2ccc(Cl)c(Cl)c2)C1,0,0.173513,18080 -107937,COCCNC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,0,0.25377312,12279 -107950,CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)cc(OC)c2)cc1OCC,0,0.23610705,13503 -107955,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(F)cc(F)c2)c(=O)n(C)c1=O,0,0.19714038,16305 -107966,O=C(CSc1cccc[n+]1[O-])c1ccc(Cl)cc1,0,0.39291242,5681 -107972,CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.57440156,1928 -107976,CCCCNC(=S)Nc1ccccc1Cc1ccccc1,0,0.46417922,3734 -107982,CC1(NC(=O)C2CCCCC2)CCS(=O)(=O)C1,0,0.2055786,15696 -108006,COc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1,0,0.5746402,1924 -108011,O=C(NOC(=O)c1ccccc1F)c1ccc(OC(F)F)cc1,0,0.28272745,10424 -108027,COCCN=C1NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1,0,0.572795,1947 -108030,COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1,0,0.2660386,11450 -108056,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.120136045,21669 -108063,Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1,0,0.23154402,13839 -108091,Nc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,0,0.18054028,17557 -108092,COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.2054904,15703 -108098,CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.18093139,17528 -108102,COc1cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.13138336,21036 -108125,C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1,0,0.5187915,2781 -108134,COCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1,0,0.38677177,5880 -108167,CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],0,0.48140442,3390 -108179,Cn1c(=S)ccc2ccccc21,0,0.3392743,7616 -108185,CCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,0,0.17887448,17675 -108200,CCCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.53053695,2595 -108211,C=CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1,0,0.17916454,17649 -108212,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,0,0.7006137,715 -108238,COc1ccc(-c2csc(/N=C/N(C)C)n2)cc1OC,0,0.38283178,6014 -108244,Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)CCl)cc1,1,0.8760613,93 -108262,CC1CN(c2nnc(-c3ccccc3)c3ccccc23)CC(C)O1,0,0.34344605,7431 -108270,CN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.23380043,13678 -108282,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCc2ccco2)c1,0,0.11501741,21951 -108295,O=C(OC1CCCCC1=O)c1cc(Cl)ccc1[N+](=O)[O-],0,0.36803117,6523 -108312,CCOc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.24526636,12886 -108317,CCC(C)n1c(C)cc(C(N)=O)c1C,0,0.1885891,16955 -108318,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O,1,0.6496529,1115 -108348,CC(c1n[nH]c(=S)n1Cc1ccccc1)N(C)C,0,0.13431254,20833 -108373,CCc1ccc(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1,0,0.3449792,7380 -108375,Cn1nnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.2056325,15693 -108383,CCCn1c(=S)[nH]c2ccc(C(F)(F)F)cc21,0,0.24993531,12574 -108398,COc1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1,0,0.12217217,21553 -108404,COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.13139287,21034 -108424,COc1ccc(OCC(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1,0,0.24729848,12754 -108447,CCc1ccc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1,0,0.2150098,15058 -108466,CC(NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1,0,0.11471617,21966 -108468,CC1CN(C2=CC(=O)CCC2)CC(C)O1,0,0.2115185,15285 -108470,O=c1[nH]c(O)c(N=Nc2cc(C(F)(F)F)ccc2Cl)c(=O)[nH]1,0,0.42288822,4799 -108489,C=C1C(C(=O)Nc2ccc(OCC)cc2)C1C(=O)Nc1ccc(OCC)cc1,0,0.37665167,6196 -108491,N#CC(C#N)=C(Nc1ccccc1)c1ccccc1,0,0.41912752,4891 -108494,Nc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,0,0.4294094,4631 -108534,CCCn1c(NC(=O)c2ccc(F)cc2)nc2ccccc21,0,0.41873494,4901 -108541,CNC(=O)COC(=O)CCC(=O)c1cccs1,0,0.11954772,21704 -108543,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.19747889,16284 -108578,CCc1ccccc1OCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.15451136,19460 -108588,CCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1,0,0.09530316,22810 -108592,CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O,0,0.20804988,15519 -108618,OC1(c2ccc(OC(F)F)cc2)CSC(=Nc2cccnc2)N1Cc1ccco1,0,0.48747203,3296 -108629,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.15896979,19093 -108632,O=[N+]([O-])c1ccccc1Oc1ncccc1[N+](=O)[O-],0,0.41208774,5098 -108672,O=Cc1ccc(OCc2cn3ccccc3n2)cc1,0,0.43606398,4451 -108693,COC(=O)CC1NCCc2cc(OC)c(OC)cc21,0,0.22194123,14496 -108711,O=C(N/N=C/c1ccccc1OC(F)F)NC1CCCCC1,0,0.5395466,2449 -108725,Cc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1,0,0.5693054,1996 -108729,CSc1ncccc1C(=O)Nc1ccc2nc(C)sc2c1,0,0.38000676,6087 -108736,COc1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1,0,0.37699157,6185 -108737,CSCCC(NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1,0,0.124102965,21447 -108744,Cc1nc2ccc(NC(=O)c3cncc(Br)c3)cc2s1,0,0.4221382,4815 -108746,Cc1nc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2s1,0,0.50994533,2923 -108756,CCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.24516355,12899 -108773,Cc1ccc2cccc(OCC(=O)N3CC(C)CC(C)C3)c2n1,0,0.11835772,21767 -108774,CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC,0,0.45481417,3959 -108782,CCNC(=S)Nn1cnc2ccccc21,0,0.24025562,13238 -108792,CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1,0,0.2512413,12464 -108802,COc1ccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1,0,0.07753235,23295 -108829,Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1,0,0.19115435,16760 -108855,O=[N+]([O-])c1ccc(/C([O-])=C(/C(=S)NCc2ccco2)[n+]2ccccc2)cc1,0,0.27243167,11039 -108871,CCOc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.6498627,1112 -108883,Cc1cccc(C)c1OCc1n[nH]c(=S)n1N,0,0.27121162,11124 -108885,Cc1nc(SCC(=O)NCc2cccs2)nc(C)c1C,0,0.3117594,8884 -108887,CC(CC(=O)Nc1ccccc1)n1ccnc1,0,0.22784446,14116 -108900,Cc1cc(NC(=O)COn2nnc3ccc(S(C)(=O)=O)cc32)ccc1Br,0,0.34842154,7244 -108905,O=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1ccco1,0,0.56570345,2035 -108913,CCOC(=O)C1CCN(C(=O)/C=C/c2cccs2)CC1,0,0.38353896,5988 -108940,CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1,0,0.63449174,1247 -108941,COc1ccc(NC(=S)NC(C)C(c2ccccc2)N2CCOCC2)cc1,0,0.18833278,16971 -108952,C/C(=N\OCC(=O)Nc1ccccc1Br)c1cccs1,1,0.28279555,10417 -108967,CN(C)C(CNc1ncnc2sccc12)c1ccccc1,0,0.39244804,5702 -108989,CC1(C)CC(=O)C(N=Nc2cc(C(F)(F)F)ccc2Cl)=C(O)C1,0,0.21697304,14898 -109060,CNc1ccccc1C(C)(C)c1cc(-c2cccc(Br)c2)no1,0,0.5461769,2333 -109073,Clc1ncc2[nH]cnc2n1,0,0.25870967,11944 -109076,CN(C)/C=C/C(=O)C(Cl)(Cl)Cl,0,0.5295342,2610 -109114,CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.09677331,22757 -109127,CC1CCc2[nH]c3ccc(C(=O)NCCCOC(C)C)cc3c2C1,0,0.26595023,11461 -109135,CCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1F,0,0.1583066,19155 -109136,Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1,0,0.14679359,20012 -109137,O=C(NCC1(N2CCCCC2)CCCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.3385137,7639 -109164,CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC,0,0.43671942,4433 -109176,COc1ccc(OC)c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,0,0.18454395,17261 -109182,CC(C)OC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N,0,0.26376656,11615 -109190,COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1,0,0.52642596,2660 -109210,Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1,0,0.15872388,19115 -109221,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1,0,0.1683426,18427 -109228,COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,0,0.24962214,12594 -109289,CN1CCN(C(=O)C(N)Cc2ccccc2)CC1,0,0.2067462,15620 -109306,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O,0,0.15752345,19218 -109328,Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)s1,0,0.46844235,3642 -109338,Cc1cccc(OP(N)(N)=O)c1C,0,0.33278185,7897 -109349,CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)n2N)cc1,0,0.15420346,19484 -109351,COC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1,0,0.19422251,16528 -109357,COC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.40707314,5232 -109388,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.42058375,4854 -109390,CCC(C)NC(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.15978537,19030 -109394,CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1,0,0.326297,8205 -109395,O=C(CCNC(=O)c1ccccc1)OCC(=O)c1cccc(Cl)c1,0,0.14985552,19804 -109399,CSc1ncccc1C(=O)NCC1CCCCC1,0,0.20095634,16024 -109426,CC(C)CN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.12836403,21191 -109443,COc1ccc(C(=O)n2ncc(C#N)c2N)cc1,0,0.35409212,7009 -109447,CCOc1ncccc1C(=O)OCC(=O)c1ccccc1Br,0,0.31646773,8651 -109448,CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccc1C,0,0.26339874,11644 -109475,O=C(CCl)NCC1CCCO1,0,0.75434166,453 -109478,CC(=O)NCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.08335852,23163 -109484,O=C(CCl)Nc1cccc(Oc2ccccc2)c1,0,0.86997736,106 -109498,Cc1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10764618,22330 -109521,COc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c([N+](=O)[O-])c1,0,0.62051237,1379 -109536,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(c1ccccn1)C1CCCCC1,0,0.4992235,3087 -109545,CCOc1ccc(C(=O)OCC(=O)NC(C)C)cc1,0,0.17905606,17660 -109549,COc1ccc(CSc2ncnc3sccc23)cc1F,0,0.36137155,6749 -109573,CCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C,0,0.4661437,3692 -109598,COc1ccc(OC)c(-c2csc(CCn3nc(C)cc3C)n2)c1,0,0.39010638,5774 -109599,COc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)Nc3ccc(SC(F)F)cc3)c2)c1,0,0.52789193,2638 -109601,COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1O,0,0.62904817,1302 -109656,CCOC(=O)C1C(c2ccc(Cl)cc2)NC(=S)NC1(O)C(F)(F)F,0,0.33864158,7635 -109659,O=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1,0,0.3392921,7613 -109678,Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1-c1ccccc1,0,0.088915154,22999 -109680,CSc1ncccc1C(=O)OCC(=O)NC(C)(C)C,0,0.11307422,22063 -109700,COc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1N,0,0.14201422,20307 -109705,CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.10164326,22583 -109714,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1,0,0.06985448,23424 -109732,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.18681177,17086 -109735,Cc1ccc(C(=O)C(C)Sc2nnc(N)s2)cc1,0,0.122463204,21530 -109762,O=C(COC(=O)C1CCCCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.14012574,20436 -109787,CCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C,0,0.19354035,16587 -109791,CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F,0,0.2475027,12735 -109810,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,0,0.14715132,19990 -109836,O=C(OC1CCOC1=O)c1cc(-c2cccc(Br)c2)nc2ccccc12,0,0.5738572,1935 -109852,Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1,0,0.36942378,6481 -109856,CN(CC(=O)Nc1ccccc1Br)c1ncnc2sccc12,0,0.34509695,7377 -109865,O=C(O)c1ccc(S(=O)(=O)NC2CC2)cc1,0,0.10068941,22614 -109875,CN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl,0,0.37791863,6153 -109897,COc1cccc(NC(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c1,0,0.10653758,22374 -109899,CC(Sc1ccccc1)C(=O)N(CCC#N)Cc1cccnc1,0,0.15474665,19440 -109924,COc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1,0,0.6829174,834 -109977,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1,0,0.34471428,7393 -109978,COc1cc(/C=N/NC(=O)C(N)=O)ccc1OCC(=O)N1C(C)CCCC1C,0,0.092790626,22883 -109996,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.17681402,17843 -110000,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC(C)(C)C,0,0.20825492,15507 -110037,COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc2c1=O,0,0.12892056,21165 -110038,COc1cc(C(C)=O)ccc1Oc1cnccn1,0,0.3018709,9399 -110046,Cc1nc2cc(C)c(C)cc2s1,0,0.31354037,8807 -110051,CCN(CC)c1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1,0,0.09798639,22725 -110067,CCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1,0,0.2265382,14210 -110098,CC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(N)=O,0,0.2607818,11800 -110125,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3ccccc32)ccc1Cl,0,0.18068556,17544 -110133,CNC(=O)/C(C#N)=C/c1cccc(Oc2ccccc2)c1,0,0.4006495,5423 -110147,O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1,0,0.05477404,23566 -110170,COc1cccc(CN(C)C(=S)Nc2ccc(C)c(C)c2)c1,0,0.35226062,7079 -110183,COCCNS(=O)(=O)c1cc(C(=O)O)ccc1OC,0,0.08005601,23234 -110201,O=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1,0,0.10910431,22270 -110204,O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.24882501,12642 -110215,Cc1ccc(-c2nc(C(=O)O)cs2)cc1,0,0.16778876,18468 -110218,CCCCn1nc(C)c(C(=O)O)c1Cl,0,0.12359226,21475 -110221,NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.14209454,20301 -110223,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,0,0.105691515,22410 -110256,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCc1ccco1,0,0.29051706,9970 -110268,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl,0,0.12827076,21197 -110271,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(OC(F)F)c2)cc1,0,0.22255413,14466 -110285,Cc1csc(NC(=O)CCNC(=O)c2ccccc2Cl)n1,0,0.16868989,18407 -110297,Cc1cccc(C)c1OCCN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.4567872,3916 -110308,Cc1ccc2[nH]c(O)c(N=O)c2c1,0,0.4921015,3217 -110322,COc1cccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.25323072,12319 -110364,CC(C)CCNC(=O)NC(=O)CSc1nncs1,0,0.11747047,21820 -110366,CSc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.26529697,11508 -110381,COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccco1,0,0.25537536,12162 -110390,CCCCSCc1nc2ccccn2c1Br,0,0.18874793,16945 -110397,Cc1ccccc1C(=O)/C=C1/SCC(=O)N1C,0,0.46275836,3773 -110399,COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1,0,0.24300991,13050 -110403,COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1,0,0.124223396,21438 -110433,COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(Cl)cc1,0,0.38087925,6063 -110446,CN(C)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.31391218,8795 -110452,COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1,0,0.20091555,16030 -110462,CC(=O)OCC(=O)Nc1ccccc1C,0,0.13984276,20449 -110501,Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,0,0.33059108,7991 -110513,Cc1ccc(NC(=O)c2ccccn2)c(Br)c1,0,0.37940696,6103 -110524,CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.20650785,15641 -110555,CP(=O)(Nc1ccc(Cl)cc1)c1nc2c(s1)CCCC2,0,0.5247415,2688 -110559,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccccc1Cl,0,0.2829289,10412 -110565,Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1,0,0.19356558,16583 -110579,CN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1ccccc1,0,0.31379983,8801 -110585,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)c1C,0,0.39095774,5736 -110633,CC(SCC(=O)O)c1nc2ccccc2[nH]1,0,0.07515437,23336 -110663,COCCCn1cn[nH]c1=S,0,0.25252602,12367 -110670,CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2Cl)c1C,0,0.6185757,1398 -110671,COc1ccc(N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1,0,0.5989611,1632 -110686,CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CC(C)OC(C)C1,0,0.26476455,11544 -110689,CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1,0,0.2431895,13037 -110693,CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.08815111,23029 -110712,Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccco2)cc1,0,0.20579626,15681 -110739,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2O1,0,0.15408398,19495 -110777,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCCCC1CO,0,0.15406649,19499 -110779,COCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0,0.33564326,7765 -110810,CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.13216911,20972 -110823,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O,1,0.73493284,551 -110831,CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC(=O)NC(C)C,0,0.19027065,16839 -110854,CCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O,0,0.30032685,9467 -110855,CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1,0,0.08196637,23198 -110869,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccn2)c1,0,0.47645262,3484 -110871,COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1,0,0.67256,904 -110877,Cc1ccc(-c2nc(-c3ccccn3)sc2CC(=O)O)cc1,0,0.6023327,1584 -110878,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.7513527,468 -110881,CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.15763542,19208 -110884,N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(Cc2ccccc2)c1=O,0,0.46993124,3604 -110911,CCNC(=O)NC(=O)C(C)OC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C,0,0.13703069,20639 -110966,Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1,0,0.20447558,15778 -110968,CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(F)c1,0,0.18227972,17412 -110985,CSCCC(NC(=O)COc1ccccc1)C(=O)O,0,0.14265662,20264 -110993,CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1,0,0.13193823,20993 -111020,COc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1,0,0.20055757,16059 -111021,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1,0,0.21958157,14699 -111037,CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C1CCS(=O)(=O)C1,0,0.5826878,1823 -111057,COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCCCC1,0,0.27931625,10631 -111063,CCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1,0,0.21205878,15249 -111077,CCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1,0,0.16215093,18881 -111089,CCOc1cc(/C=C(\C#N)c2ccccn2)ccc1O,0,0.64721525,1131 -111101,O=C(COC(=O)c1ccc(O)cc1)Nc1ncc(Cl)cc1Cl,0,0.20491938,15738 -111105,CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)OCO3)c1,0,0.21778233,14849 -111144,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2,0,0.1945969,16501 -111152,CCN(CCO)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1,0,0.2840885,10350 -111185,Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O,0,0.27223164,11054 -111186,COc1ccc(-c2nc(C(=O)O)cs2)cc1OC,0,0.24037193,13232 -111191,O=C1CC(N2CCN(c3ccccc3O)CC2)C(=O)N1Cc1ccccc1,0,0.113645576,22030 -111239,Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nnc(C4CC4)s3)c2)cc1,0,0.3524624,7071 -111248,CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1,0,0.2613737,11766 -111249,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCCCC1,0,0.1355646,20742 -111260,NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.2164647,14948 -111299,O=C(CCOc1ccccc1F)N1CCN(c2ccccc2O)CC1,0,0.1378632,20585 -111332,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.123932324,21459 -111353,O=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.046010967,23603 -111376,COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.2836339,10383 -111393,COc1ccc(CN(C)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c(OC)c1,0,0.67823935,868 -111397,COc1cccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1,0,0.40846705,5198 -111413,CCOc1cc(C(=O)CCC(=O)OCC(=O)NC(=O)NCC(C)C)ccc1O,0,0.11985016,21676 -111439,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(C)oc2C)c1,0,0.44103843,4309 -111468,CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1,0,0.44680992,4157 -111498,Cc1cccc(/C=N/Nc2nncc3ccccc23)c1,0,0.5746145,1925 -111512,NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,0,0.17036091,18291 -111529,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(C)=O)CC1,0,0.08067642,23223 -111572,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cn1,0,0.20271072,15894 -111581,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.37326604,6329 -111582,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.19057602,16811 -111585,O=C(O)c1csc(-c2ccc(Cl)cc2)n1,0,0.1825835,17383 -111589,CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C1CCS(=O)(=O)C1,0,0.15077417,19735 -111606,CS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.23131865,13855 -111642,CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCN(C)CC3)c1)OCO2,0,0.10718995,22346 -111651,N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,0,0.15231445,19619 -111689,C/C(N)=C(/C#N)C(=O)CSc1nncn1-c1ccccc1,0,0.113871396,22015 -111690,CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1,0,0.31428492,8770 -111708,CCC(CC)c1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1,0,0.15204343,19641 -111728,Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1,0,0.20048791,16066 -111729,COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1OC,0,0.29345703,9822 -111739,O=C(O)CSc1ncnc2sc(-c3ccccc3)cc12,0,0.22175662,14511 -111766,O=C(O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1,0,0.21465075,15087 -111825,O=C(COC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1731755,18108 -111836,CCc1cc(-c2onc(C)c2-c2cscn2)c(O)cc1OC,0,0.6641571,984 -111891,COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.15677881,19276 -111893,CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1,0,0.28860092,10070 -111894,CC(=O)N1CCN(S(=O)(=O)c2c(F)cc(F)c(Cl)c2F)CC1,0,0.14464618,20140 -111900,O=C(O)C1Cc2ccccc2CN1C(=O)CSc1nnc2ccccn12,0,0.16085435,18969 -111937,Nc1nc(COc2ccc(Cl)cc2)cs1,0,0.30172026,9407 -111953,CCOC(=O)c1c(O)c2ccccc2oc1=O,0,0.3139041,8796 -111954,CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.35745957,6889 -111963,Cc1cccc(NC(=O)CCNC(=O)c2ccco2)c1C,0,0.12566163,21361 -111970,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C#N)c1,0,0.30528066,9211 -112042,O=S(=O)(NCc1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1,0,0.29871196,9560 -112050,O=C(NCc1cccs1)c1cnc(Cl)c(Cl)c1,0,0.19453683,16506 -112068,CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)c1,0,0.25546885,12159 -112084,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2cc1OC,0,0.35641,6923 -112086,Cc1nn(CC(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-],0,0.33632055,7733 -112099,O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(Br)cc1,0,0.15897043,19092 -112121,O=C(Cn1nnc2ccccc2c1=O)NCc1ccc(Cl)cc1,0,0.27449292,10901 -112155,CC(C)NC(=O)NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.12180599,21573 -112212,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1,0,0.25018734,12545 -112221,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCOCC2)ccc1Cl,0,0.13068566,21074 -112237,CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C,0,0.5790723,1877 -112245,COc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC,0,0.778005,353 -112246,CC(NC(=O)CSc1ncccn1)c1ccc(Cl)cc1Cl,0,0.22183067,14507 -112250,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.21127465,15306 -112270,COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(Cl)cc2)cc1,0,0.3364429,7729 -112291,CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.31675366,8641 -112301,O=C(COc1nncc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F,0,0.15825044,19158 -112302,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.2998377,9488 -112339,CN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1,0,0.47844312,3445 -112360,CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1,0,0.097403124,22739 -112379,O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1,0,0.19265914,16660 -112395,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.17022604,18299 -112445,COc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-],0,0.10490997,22448 -112467,CN(C(=O)CCl)C1CCCc2ccccc21,1,0.8287621,197 -112503,O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccccn1,0,0.71105474,644 -112504,CCCNC(=O)c1sc2c(c1C(=O)Nc1ccccn1)CCCC2,0,0.32785276,8115 -112517,Cc1sc2nc(CSCC(=O)NC(C)(C)C)[nH]c(=O)c2c1C,0,0.099813774,22644 -112576,CCOc1ccccc1NC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C,0,0.1336279,20878 -112581,CC(c1ccco1)N(C(=O)c1ccc(F)cc1)c1ccccn1,0,0.17324388,18103 -112600,CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1,0,0.15594243,19350 -112628,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(N)=O,0,0.19151801,16733 -112673,CCOC(=O)NC(=O)COC(=O)c1ccc(O)cc1,0,0.20879179,15471 -112724,CCN(CC)C(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1,0,0.17707935,17815 -112725,CCN(CC(=O)NC(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1,0,0.1592041,19078 -112750,COCCCN(CC(=O)O)S(=O)(=O)c1ccccc1,0,0.187343,17051 -112753,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2Cl)ccc1Cl,0,0.29722714,9642 -112754,COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)C)c3ccccc3n2)cc1,0,0.37444636,6289 -112764,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.3243569,8287 -112782,O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0,0.35005727,7156 -112797,COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1,0,0.11916073,21719 -112829,O=C1CN(C(=O)/C=C/c2ccccc2F)c2ccccc2N1,0,0.7133965,636 -112846,COc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cn1,0,0.3671488,6548 -112875,COCc1c(C(=O)Nc2ccc(Cl)cc2F)oc2ccccc12,0,0.5191653,2771 -112878,CCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OCC,0,0.14808048,19931 -112899,N#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1,0,0.30985484,8975 -112907,CC(=O)c1c(C)[nH]c(C(=O)NCc2ccco2)c1C,0,0.24007364,13251 -112928,CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O,0,0.18960397,16886 -112979,CSc1ccccc1NC(=O)COC(=O)c1ccccc1O,0,0.20278437,15888 -112995,Cc1ccc2nc(SC(C)C(=O)N3CCCCC3)[nH]c2c1,0,0.2356799,13542 -112998,CCCCN(C(=O)CSc1nncn1-c1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.10653017,22375 -113051,COc1ccc(CCNC(=O)c2n[nH]c3ccccc23)cc1,0,0.3305129,7993 -113057,COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(F)(F)F)CC1,0,0.104572766,22461 -113090,O=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.12884401,21170 -113129,CC(C)CSc1n[nH]c(=S)s1,0,0.23018834,13938 -113136,CC(=O)N/N=C(\C)CCc1ccccc1,0,0.22214866,14485 -113137,COc1cc(C(=O)NC(CCSC)C(=O)OCC(=O)C(C)(C)C)cc(OC)c1OC,0,0.112007245,22140 -113147,CC(NC1=NCCS1)c1ccccc1,0,0.25024667,12540 -113187,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1,0,0.09587226,22793 -113189,NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.12236027,21540 -113206,O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1O,1,0.85551715,136 -113216,Cc1nsc(N)c1C(=O)O,0,0.13286962,20932 -113219,Cc1ccc(-n2ccnc2SCC(=O)O)cc1C,0,0.18134485,17483 -113226,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,0,0.1569628,19261 -113234,NNC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,0,0.1558405,19355 -113237,Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1,0,0.31645328,8653 -113246,CCc1ccc(N(C(C)=O)c2nc(CCl)cs2)cc1,0,0.72193885,593 -113247,CC(=O)N(c1nc(CCl)cs1)c1cccc(C)c1C,0,0.78613317,328 -113255,O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1667237,18541 -113258,O=c1[nH]c2ccccc2[n+]([O-])c1-c1ccccc1,0,0.55857337,2139 -113261,COc1ccc(CCN=C(NS(=O)(=O)c2ccccc2)c2ccccc2)cc1OC,0,0.5422703,2397 -113264,COc1ccc(CCN(C)C(=O)CSc2nnnn2C)cc1OC,0,0.13479038,20795 -113288,Cn1c(-c2ccco2)n[nH]c1=S,0,0.21566515,15004 -113305,COCCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18094628,17523 -113312,O=S(=O)(NC1=NCCCCC1)c1ccccc1Cl,0,0.18891919,16928 -113332,O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1,0,0.1665523,18553 -113338,COC(=O)CNC(=O)CSc1nnc2cc(C)c3ccccc3n12,0,0.1397827,20455 -113346,Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O,0,0.23273171,13753 -113358,CCCN(CCC)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,0,0.3893427,5796 -113359,O=S(=O)(Nc1nc2ccccc2nc1OCC(F)(F)F)c1cccs1,0,0.33363816,7856 -113369,COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O,0,0.43475825,4487 -113373,CC(NC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1,0,0.33486196,7798 -113374,Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1,0,0.6116133,1468 -113399,CN=C1SC(CC(=O)Nc2ccc(C)cc2C)C(=O)N1/N=C(\C)c1ccc(OCC(=O)O)cc1,0,0.19417782,16532 -113420,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1,0,0.17095703,18232 -113486,COc1ccc(S(=O)(=O)NCCCCC(=O)O)cc1C(=O)O,0,0.06053137,23522 -113491,CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1,0,0.3877223,5849 -113543,O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1,0,0.20422292,15797 -113544,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1,0,0.1586558,19121 -113564,Cc1cccc(NCc2ccccc2)c1,0,0.33154437,7947 -113568,CCN(CC)S(=O)(=O)c1ccc(NN=c2c(=O)c3ccccc3c2=O)cc1,0,0.53715736,2487 -113578,COc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1,0,0.2963759,9686 -113604,O=C(O)/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1,0,0.44504875,4198 -113611,CCOC(=O)N1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1,0,0.1608399,18970 -113614,O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCC1CCCO1,0,0.121822275,21571 -113620,O=C(/C=C/c1ccccc1)NC(=O)c1ccccc1O,0,0.68444264,823 -113623,COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC,0,0.16487564,18667 -113631,N/C(=N\OC(=O)Cc1ccc(Cl)cc1)c1ccncc1,0,0.31889358,8539 -113653,Cc1cccc(N2N=C(C(=O)Nc3nc(C)cs3)CCC2=O)c1,0,0.19549525,16431 -113657,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,0,0.297725,9614 -113659,O=C(O)CC/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,0,0.34039408,7567 -113660,Cc1ccsc1C(=O)OCC(=O)NCCCc1ccccc1,0,0.11715919,21842 -113686,Cc1c(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)n(-c2ccccc2)n1C,0,0.09959776,22656 -113704,O=C(/C=C/c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.56640595,2031 -113720,COc1ccc(Br)cc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1,0,0.51840097,2786 -113748,CC(C)=CC(=O)OCC(=O)Nc1cc(C)ccc1C,0,0.20645502,15647 -113753,COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-],0,0.57475156,1921 -113770,C/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.37259704,6358 -113771,NC(=O)NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.23838624,13338 -113778,Cc1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1,0,0.11345227,22043 -113785,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1,0,0.19129525,16753 -113792,CC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C,0,0.14749244,19967 -113793,Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1,0,0.18259853,17379 -113794,CC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1,0,0.44154528,4298 -113806,COc1ccc(C(CNC(=O)c2ccccc2SC)N(C)C)cc1,0,0.23591162,13517 -113829,NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.2312813,13857 -113831,CN(C)S(=O)(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,0,0.27180284,11074 -113839,O=C(O)CCS(=O)(=O)c1ccccc1Cl,0,0.28724608,10151 -113850,Cc1cccc(NC(=O)c2cc3ccccc3nc2C)c1,0,0.37812337,6141 -113855,CC(NC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1,0,0.3718308,6393 -113864,O=C(N/N=C/c1ccccc1OC(F)F)c1cc(-c2ccncc2)nc2ccccc12,1,0.80192494,266 -113906,CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1,0,0.20158584,15982 -113908,Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O,0,0.3091671,9011 -113917,CCn1c(O)c(N=N)c2ccccc21,0,0.34187597,7505 -113922,CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O,0,0.07281559,23380 -113928,COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.52091056,2743 -113958,COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc(OC)c1OC,0,0.60495394,1558 -113961,O=C(COC(=O)c1ccc(O)cc1)NCCC1=CCCCC1,0,0.08735603,23050 -113987,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.44757566,4137 -114030,CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,0,0.43222576,4560 -114038,O=C(O)C1CCN(C(=O)c2ccco2)CC1,0,0.14944087,19830 -114046,CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1,0,0.2354596,13568 -114055,CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1,1,0.91504407,40 -114061,CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21,0,0.09479554,22826 -114084,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.21454921,15093 -114094,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2891499,10041 -114100,COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)[nH]c(=O)c2cc1OC,0,0.46868843,3633 -114107,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccncc1,0,0.14531909,20102 -114118,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)n1,0,0.39680183,5547 -114121,COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.13094115,21062 -114129,O=c1[nH]cnc2ccsc12,0,0.23546441,13567 -114130,O=C(O)CNC(=O)c1ccccc1Br,0,0.088311166,23022 -114136,Cc1ccc(CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1,0,0.36913854,6494 -114141,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1,0,0.088004105,23033 -114165,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1CCOC,0,0.13185944,21005 -114178,COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1,0,0.30587596,9174 -114206,CCCCNC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16018565,19012 -114208,COc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl,0,0.2508281,12490 -114210,Cc1csc(SCC(=O)NCc2ccccc2)n1,0,0.18300754,17349 -114214,O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1O,0,0.4267692,4704 -114219,CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,0,0.2749111,10872 -114245,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.14094663,20379 -114249,CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C)CC2)c([N+](=O)[O-])c1,0,0.47802204,3451 -114251,CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1,0,0.087111466,23057 -114254,CCOC(=O)CSC1=NN2CCS(=O)(=O)N=C2S1,0,0.19001327,16859 -114265,CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1,0,0.39737502,5520 -114268,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1,0,0.1857274,17169 -114275,COCCCNc1nc2ccccc2[nH]c1=O,0,0.2156502,15007 -114312,COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C,0,0.1097734,22237 -114313,CC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.26920652,11258 -114332,O=C(O)CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1,0,0.220691,14601 -114333,CSCCC(NS(=O)(=O)c1cc(C(=O)O)ccc1Cl)C(=O)O,0,0.055418227,23562 -114365,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.0826452,23182 -114397,CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.1291288,21148 -114401,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20062558,16055 -114415,CCOC(=O)C1CCN(C(=O)COC(=O)COc2ccc(Cl)cc2)CC1,0,0.14995249,19797 -114420,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(Cl)cc1[N+](=O)[O-],0,0.16533658,18640 -114424,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(F)cc1,0,0.032866675,23633 -114439,N#C/C(=C\c1cn[nH]c1-c1ccccc1Br)C(=O)O,0,0.49036893,3259 -114463,CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1,0,0.5379371,2475 -114467,COc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2cc1OC,0,0.6238813,1342 -114477,CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.14800858,19935 -114478,CC1CN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC(C)O1,0,0.106366724,22378 -114488,O=C(CN1CCCCCCC1)Nc1cccc(Cl)c1Cl,0,0.2073422,15576 -114490,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.18143202,17471 -114491,COc1ccc(C(=O)NC2=NCCS2)cc1S(=O)(=O)N1CCCCC1C,0,0.20318812,15863 -114497,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1,0,0.21015611,15392 -114572,COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C)n[nH]1,0,0.2848411,10300 -114608,Cc1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1-c1ccccc1,0,0.27862728,10670 -114609,O=C(Nc1ccccc1N1CCCCC1)c1cccc([N+](=O)[O-])c1,0,0.36894628,6501 -114612,O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F,0,0.11638399,21879 -114637,Oc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1,0,0.64380103,1159 -114675,O=S1(=O)N=C2CCCCCN2C(c2ccccc2)N1,0,0.12225882,21546 -114704,Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccc(O)cc1)CCC2,0,0.7021993,697 -114722,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl,0,0.38069373,6070 -114737,CN(C)C(CNC(=O)c1cccc(C#N)c1)c1ccco1,0,0.15138203,19695 -114746,O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCCC1,0,0.37801465,6146 -114762,COCC(C)N=C1NN=C(c2cccs2)C(CC(=O)O)S1,0,0.18023267,17577 -114808,CC(C)c1ccc(-n2ccnc2SCC(=O)O)cc1,0,0.11536497,21933 -114815,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.1571694,19245 -114821,COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cc(C)ccc1C,0,0.5363551,2501 -114833,CCC1(c2ccccc2)NC(=O)N(CC#N)C1=O,0,0.2202746,14638 -114847,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1,0,0.1406492,20395 -114870,Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1,0,0.36269748,6700 -114879,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Cl)c1C,0,0.2323911,13779 -114892,CCc1nc2sccc2c(=O)[nH]1,0,0.26041368,11827 -114900,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc2ccccc2n1,0,0.26925907,11254 -114903,C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.31310785,8827 -114920,Cc1ccc(C)c(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)c1,0,0.5606558,2104 -114933,COc1ccc(C(C)=O)cc1CSCC(=O)O,0,0.07109982,23411 -114942,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1,0,0.15606618,19338 -114947,Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.2727609,11010 -114949,Cc1ccc(NC(=O)COc2ncnc3sccc23)cc1S(=O)(=O)N(C)C,0,0.2812889,10516 -114954,O=C(O)CC/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1,0,0.61149615,1471 -114960,Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,0,0.5437956,2369 -114970,COCCNc1nc(C)c(C(C)=O)s1,0,0.25627413,12103 -115005,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2ccc(F)cc2)c1,0,0.2960904,9697 -115006,O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1,0,0.76479685,409 -115017,CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1=O,0,0.12653674,21303 -115019,COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1,0,0.41025865,5146 -115021,C/C(N)=C(/C#N)C(=O)CSc1ccccc1F,0,0.2015812,15983 -115033,N#Cc1ccccc1OCC(=O)N1CCc2ccccc2C1,0,0.19506423,16460 -115038,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0,0.21864946,14774 -115040,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.15285245,19578 -115063,Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(=O)(=O)N(C)C,0,0.14601028,20061 -115086,CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(CC)c3ccccc23)CC1,0,0.0983941,22703 -115094,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.11974619,21686 -115099,Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(F)cc1,0,0.11161073,22158 -115111,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1,0,0.08764159,23043 -115118,CCCCN(C)CCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.20668837,15626 -115126,CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1,0,0.12710576,21274 -115132,CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1,0,0.29182592,9902 -115151,COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc(OC)c1,0,0.2843484,10335 -115152,COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.3264213,8199 -115165,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2c2ccc(N(C)C)cc2)cc1,0,0.15864398,19129 -115204,COc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.44067952,4319 -115213,COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1,0,0.36907363,6496 -115233,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1,0,0.26438054,11569 -115266,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.45999128,3844 -115269,COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1,0,0.39633286,5563 -115273,Cc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1,0,0.39952248,5455 -115289,COc1cccc(C2CC(c3c(Cl)cccc3Cl)n3nc(N)nc3N2)c1,0,0.22832921,14081 -115291,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(F)cc1,0,0.095740676,22799 -115336,COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc(OC)c1,0,0.39338952,5661 -115338,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1,0,0.11362283,22035 -115357,COc1cccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)c1,0,0.28166237,10491 -115382,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1OC,0,0.16065364,18982 -115387,O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc3c(nnn3Cc3ccco3)c(=O)[nH]2)CC1,0,0.23082131,13893 -115398,CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OCC,0,0.30244043,9366 -115433,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1,0,0.22941272,13993 -115452,COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.15032753,19772 -115515,CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21,0,0.16523468,18646 -115531,CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2CCCOC)cc1,0,0.19126889,16754 -115548,CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1,0,0.15114641,19717 -115610,COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC,0,0.31023747,8958 -115619,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(Br)cc1,0,0.3471737,7296 -115625,CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.50657237,2971 -115649,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OCC)cc3)ccc2CO)CC1,0,0.30529073,9210 -115660,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21,0,0.14760374,19961 -115679,CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.21873064,14768 -115682,COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1,0,0.24196394,13115 -115700,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1,1,0.6706522,919 -115702,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)CC1,0,0.47795254,3453 -115775,COc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1,0,0.16205479,18892 -115784,CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.24404246,12977 -115785,CCCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1,0,0.3656908,6600 -115792,COc1cccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1,0,0.16224842,18873 -115800,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)CC1,0,0.2755216,10837 -115805,COc1ccc(C(CC(=O)N2CCC3(CC2)OCCO3)NS(=O)(=O)c2ccc(OC)cc2)cc1,0,0.19469182,16497 -115825,CCOc1cc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1OC,0,0.21271715,15213 -115830,Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl,0,0.39484358,5618 -115864,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C)cc(C)c3)c2)CC1,0,0.19509622,16458 -115885,CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1,0,0.2849649,10288 -115918,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4)c(=S)[nH]c3c2)CC1,0,0.23580107,13529 -115936,Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1,0,0.16596238,18598 -115954,COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1,0,0.45172864,4041 -115958,COCCN(CCOC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O,0,0.24902369,12630 -115974,NNC(=O)COc1cccc(C(F)(F)F)c1,0,0.24817885,12693 -115981,COc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1,0,0.49172395,3222 -115987,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1,0,0.5447868,2355 -115995,CCOC(=O)c1cccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)c1,0,0.28916538,10040 -116002,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC,0,0.23656914,13461 -116011,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O,0,0.17192051,18173 -116053,COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)cc1Cl,0,0.16232748,18867 -116087,CCCNS(=O)(=O)/C=C/c1ccccc1,0,0.54503727,2349 -116089,CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1,0,0.18355018,17317 -116099,CCc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)sc1C,0,0.43361273,4518 -116108,Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c1C,0,0.257815,11999 -116148,CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.22922069,14009 -116149,COC(=O)CCC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.14200434,20308 -116182,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,0,0.154135,19489 -116209,COC(=O)CNS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)NCC(=O)OC)cc2)cc1,0,0.23106551,13877 -116218,Cc1c(C(=O)Nc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.4655533,3711 -116233,O=C1CCCC(O)=C1N=Nc1cccc(C(=O)O)c1,0,0.108376555,22296 -116234,CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC,0,0.19810241,16233 -116237,O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.22385414,14391 -116252,CS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1,0,0.15738355,19227 -116267,CC(OC(=O)C1COc2ccccc2O1)C(=O)N(C)c1ccccc1,0,0.1871944,17062 -116341,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(C)(C)C)c2n1,0,0.33535153,7777 -116352,COc1ccc(C(C)=O)cc1CN1C(=O)NC(CC(C)C)C1=O,0,0.10753588,22333 -116363,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC(C)C)c1C,0,0.20181282,15970 -116396,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)o1,0,0.3195686,8506 -116570,CN(C)C(CNC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1,0,0.19399501,16546 -116610,COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.18680312,17089 -116624,O=C1COc2ccc(C(=O)COC(=O)c3cccnc3Cl)cc2N1,0,0.29295003,9845 -116778,COc1ccc(CNC(=O)c2n[nH]c3ccccc23)cc1OC,0,0.29906914,9539 -116810,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C,0,0.14336886,20217 -116817,CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1,0,0.23556103,13555 -116822,Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1Cc1cccs1,0,0.23882027,13316 -116911,COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccc(O)cc3c2=O)cc1OC,0,0.3394915,7603 -116935,CCN(C(=O)CN1CCN(c2ccccc2OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22834367,14079 -116936,CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.1436519,20197 -116947,NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1,0,0.5859779,1782 -116954,CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3F)nnc12,0,0.14938514,19833 -116976,CCn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21,0,0.51435304,2857 -117041,CCC(CC)NC(=O)Cn1c(C(C)NC(C)=O)nc2ccccc21,0,0.1942667,16526 -117053,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cnc3ccccc3n2)cc1,0,0.31916746,8526 -117127,Cc1c(Cl)cccc1NC(=S)Nn1cnnc1,0,0.35795277,6865 -117128,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1,0,0.15498151,19422 -117138,COc1ccccc1NC(=S)N(c1ccccc1)C(C)C,0,0.28136808,10512 -117154,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1cccc(Cl)c1,0,0.17356814,18075 -117165,CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O,0,0.45097357,4061 -117211,Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21,0,0.5719295,1953 -117230,C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1,0,0.491593,3226 -117232,CCCCCNCC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC,0,0.23975343,13273 -117241,Cc1cc(NO)c(C(C)C)cc1N=O,0,0.40041402,5431 -117248,NC(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.15206908,19639 -117251,COc1ccc(CC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.23531663,13583 -117277,Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1,1,0.9776233,6 -117302,Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)c1,0,0.42565233,4728 -117311,O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.32587442,8224 -117318,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl,0,0.18406644,17285 -117320,CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1,0,0.512673,2885 -117324,CCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15104726,19723 -117353,COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)cc1OC,0,0.15668961,19286 -117354,N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1,0,0.21525218,15036 -117373,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(F)(F)F,0,0.18431038,17272 -117429,Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C,0,0.27395943,10936 -117471,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl,0,0.26965848,11228 -117487,Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.12099734,21626 -117492,CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F,0,0.261235,11774 -117503,COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ncccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.27245852,11037 -117517,CCCCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.35450074,6997 -117523,CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC,0,0.65265274,1087 -117538,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.22819905,14088 -117541,COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(S(=O)(=O)N(C)C)c2)C12C(=O)N(C)c1ccccc12,0,0.26220357,11722 -117553,CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,0,0.5454781,2342 -117580,CC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1,0,0.5980637,1652 -117585,O=CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1,0,0.11257812,22092 -117596,COC(=O)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1,0,0.50260496,3035 -117599,COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(OC)c1,0,0.30714938,9102 -117627,COC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1,0,0.23296975,13736 -117629,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2ccccc21,0,0.33936262,7608 -117635,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(O)cc1O,0,0.30916092,9012 -117639,O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.31366408,8804 -117643,CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,0,0.1806867,17543 -117666,Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1,0,0.28378972,10372 -117684,CC(=O)Nc1ccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc1,0,0.72695446,577 -117688,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1,0,0.21781024,14846 -117725,Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,0,0.14954315,19824 -117728,COc1ccc(/C=N/NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.49355838,3189 -117763,Cc1cccc(-n2c(O)c(C=Nc3ccccc3)c3ccccc3c2=O)n1,0,0.67175263,914 -117798,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc(OC(F)F)cc1,0,0.54144335,2413 -117829,CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)c(O)c1)CC2=O,0,0.6563452,1062 -117834,OCCCc1ccc(O)c(O)c1,0,0.28760704,10131 -117862,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1,0,0.30786523,9070 -117870,O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1,0,0.12893325,21163 -117875,C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1,0,0.12782921,21224 -117883,C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2464869,12816 -117910,C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.31689692,8636 -117923,O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.35103768,7126 -117941,C[C@H]1C=C(C(=O)NCc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.16317096,18797 -117978,CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.18102948,17517 -117991,O=C(NC1CC1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.17641251,17877 -118009,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1,0,0.20872335,15482 -118018,C#CCNC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1,0,0.31628856,8660 -118031,CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO,0,0.25400987,12263 -118046,NC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.23462677,13630 -118050,C#CCNC(=O)C1=C[C@H](C(C)(C)C)C[C@H](OCc2ccc(CO)cc2)O1,0,0.15209754,19638 -118062,NCCCC[C@H]1CNC(=S)N1CCc1cccc(F)c1,0,0.15028997,19778 -118075,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.17446552,18017 -118079,CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.18415855,17280 -118086,COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]23)cc1,0,0.42366132,4774 -118098,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.3102874,8954 -118110,O=C1COc2ccc(C(=O)COC(=O)/C=C/c3cccc(F)c3)cc2N1,0,0.5221297,2730 -118115,C/C(CC(=O)Nc1cc(Cl)ccc1C)=N\NC(N)=O,0,0.22356443,14413 -118124,CCOc1ccc(Nc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1,0,0.5400899,2438 -118127,O=C(Cc1ccc(Br)cc1)Nc1nc2ccccc2[nH]1,0,0.54077846,2425 -118139,CC(C)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O,0,0.4577727,3886 -118145,Cc1ccc(C(=O)NNc2ncnc3ccccc23)cc1,0,0.54976606,2265 -118163,Cc1cccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc12,0,0.6063359,1538 -118183,CCC(C)C(NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.121178925,21615 -118210,CN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12,0,0.21900801,14743 -118264,CN(CCO)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.41822156,4915 -118272,COC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1,0,0.21579474,14997 -118305,CCCCN1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N,0,0.4509247,4062 -118312,CCCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1265135,21306 -118353,Cc1cc(Cl)ccc1OCC(=O)N/N=C/C(O)C(O)C(O)C(C)O,0,0.33268532,7908 -118391,COc1cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc(OC)c1OC,0,0.59549725,1678 -118445,CC(=O)c1ccc(O)c(CC=C(C)C)c1,0,0.34536418,7363 -118467,CNC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1,0,0.16759787,18486 -118487,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(C)c1ccccc1,0,0.05847621,23541 -118496,CN(C)c1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1,0,0.29318124,9832 -118509,CCN(CC)C(=O)COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1,0,0.33718434,7700 -118537,Nc1c(N(CCO)C(=O)C2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.18820688,16981 -118547,CN(C)c1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.3272228,8148 -118585,CN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)CC1,0,0.26104462,11787 -118589,COC(=O)CNC(=O)COC(=O)/C=C/c1cccs1,0,0.119766824,21683 -118600,CNC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1,0,0.12138842,21599 -118602,CC1CCC2(CC1)NC(=O)N(Cc1cc(=O)n3ccsc3n1)C2=O,0,0.17650177,17870 -118603,O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O,1,0.08525151,23104 -118632,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1,0,0.28924605,10032 -118641,COc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.38787213,5845 -118648,O=S(=O)(Nc1ccncc1Cl)c1cc(Cl)ccc1Cl,0,0.32445693,8278 -118660,O=C(O)c1ccc2c(=O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2c1,0,0.13888583,20527 -118683,COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1,0,0.47323504,3542 -118687,O=C1CN(C(=O)CNCc2ccc(Cl)cc2)c2ccccc2N1,0,0.32811427,8103 -118695,CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.29118502,9939 -118748,CCOc1ccc2oc(C(=O)O)c(C)c2c1,0,0.16959575,18343 -118755,Oc1ccc(-c2nc3ccccc3s2)cc1,0,0.6501772,1108 -118756,O=C1COc2ccc(C(=O)COC(=O)COc3ccccc3[N+](=O)[O-])cc2N1,0,0.27248338,11033 -118788,N#Cc1ccsc1NC(=O)CN1CCOCC1,0,0.17308374,18112 -118796,O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.2366304,13458 -118837,Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.22739291,14156 -118853,NNC(=S)NCc1ccco1,0,0.33953848,7598 -118865,O=C(O)CC1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCCC1,0,0.14813751,19925 -118869,COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1O,0,0.71479654,631 -118875,COc1ccc(N=Cc2c(O)c3ccccc3n2C(C)=O)cc1,0,0.7048198,676 -118902,Cc1ccccc1COc1ccc2oc(C)c(C(=O)O)c2c1,0,0.38563728,5922 -118905,Cc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n1,0,0.57054245,1976 -118921,CS(=O)(=O)N(CC(=O)N/N=C/c1ccccc1C(=O)O)c1cccc(Cl)c1Cl,0,0.30582914,9179 -118946,CC(=O)N(NC(N)=O)C(C)CC(=O)C1C(C)C=CCC1(C)C,0,0.22896968,14023 -118955,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCOCC1,0,0.17642838,17875 -118958,CC(C)Cc1csc(NC(=O)c2ccc(Br)cc2)c1C(=O)O,0,0.21521413,15041 -118983,CC1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1,0,0.32178912,8405 -118991,COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C(C)C)cc2c1,0,0.14248498,20275 -118997,CCCCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.32981092,8023 -119014,O=C(O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1,0,0.248099,12698 -119019,N/C(=N\O)c1ccncc1,0,0.32025525,8478 -119031,N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccncc1,0,0.41012958,5150 -119059,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.112656265,22090 -119075,CCCCC(O)(CCCC)C(=O)NN(C(=O)OC)c1ccc(C)cc1,0,0.21458709,15090 -119148,C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc(O)c1,0,0.24001487,13255 -119155,CCOC(=O)C(=O)N/N=C/c1ccco1,0,0.30458736,9248 -119164,O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1,0,0.34211615,7492 -119186,CCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21,0,0.35698003,6900 -119195,CC(C)C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.22353403,14417 -119208,COC(=O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S,0,0.47882652,3434 -119215,CCC(C)[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O,0,0.11562096,21917 -119230,COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1,0,0.45989692,3848 -119261,COc1cccc(Oc2c(C)oc3c(CN4CCCC4)c(O)ccc3c2=O)c1,0,0.29539204,9728 -119273,Cc1cc(C)n2nc(C(=O)N/N=C/c3cccc(Cl)c3)nc2n1,0,0.38244945,6023 -119281,CC1=NN(C(C#N)c2ccccc2)C(c2ccccc2)C1,0,0.43187737,4568 -119311,CCOCCOC(=O)NCCCCCCNC(=O)OCCOCC,0,0.22936565,13999 -119312,CCCCCCCCNC(CO)(CO)CO,0,0.3606455,6772 -119352,COc1ccc(/C=N/Nc2ccccn2)cc1O,0,0.6361921,1233 -119355,CN(C)N=Nc1ccc2nc[nH]c2c1,0,0.42638427,4712 -119390,O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,0,0.21918751,14730 -119393,C=CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1,0,0.47057167,3590 -119397,O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)c1cnccn1,0,0.1624745,18853 -119427,CC(C)C[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O,0,0.12906162,21154 -119458,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccc(F)cc4)c(Cl)c1=O)(C3)C2,0,0.20448124,15777 -119461,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16936429,18364 -119464,O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2,0,0.24725626,12756 -119482,Nc1nc(Nc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.65151644,1094 -119488,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1,0,0.20407899,15807 -119541,CCCCN(CCCC)c1nc(-c2ccncc2)nc2ccccc12,0,0.37782776,6157 -119548,CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1,0,0.101761565,22578 -119552,CC(C)C(=O)NN1c2ccccc2CCc2ccccc21,0,0.24750422,12734 -119577,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(C)cc1,0,0.22729856,14165 -119611,Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1,0,0.7423195,508 -119621,CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1,1,0.465735,3702 -119648,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1,0,0.5347614,2529 -119671,CC(=O)c1ccc2c(c1)OCCOCCOCCO2,0,0.30710623,9105 -119704,CNC(=S)N(CCc1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccccc2)C1=O,0,0.31703845,8626 -119718,COc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1,0,0.5397646,2445 -119737,CC(C)c1ccc(-n2c(O)c(/C=N/NC(=O)c3ccccc3O)c(=O)[nH]c2=S)cc1,0,0.6225194,1357 -119750,FC(F)(F)Sc1ccc(NC(=S)NCc2ccccc2)cc1,0,0.32921562,8051 -119766,CCCNC(=O)C1CC(c2cccc(F)c2)=NO1,0,0.3289507,8059 -119773,O=S(=O)([N-]c1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Cl)cc1,1,0.41689268,4948 -119785,Cc1nc(Cl)c(C#N)c2c1CCCC2,0,0.6292295,1298 -119816,COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)cc1,0,0.2355237,13557 -119846,C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O,0,0.2990825,9537 -119858,Cc1ccc2c(c1)C1(C)C(C(C)(C)N2C=O)C1(Cl)Cl,0,0.5702471,1979 -119873,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1,0,0.6701997,925 -119879,Cc1sc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)c(C#N)c1C,0,0.2839407,10363 -119893,COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3cccc([N+](=O)[O-])c3)C2)cc1,0,0.8739799,96 -119895,C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1,0,0.057075363,23550 -119900,CC1(C)CC(CCNC(=O)CCl)(c2ccccc2)CCO1,0,0.5237482,2701 -119918,C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1,0,0.26096326,11791 -119947,COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccc(C(F)(F)F)c1,0,0.11272315,22086 -119951,COCC(=O)NC1CCCCCC1,0,0.21635045,14961 -119962,CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21,0,0.43322355,4533 -119963,Cc1ccc(-c2ccc(C(=O)O)o2)cc1Cl,0,0.22766894,14138 -119965,O=C(/C=C/c1cccnc1)c1ccc(O)cc1,1,0.8332997,186 -119970,CCCC12CN3CC(CCC)(CN(C1)C3c1ccco1)C2=O,0,0.20092128,16029 -119972,CC(C)Oc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1,0,0.30485216,9232 -119985,CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCc1cccnc1,0,0.2038532,15823 -119993,COc1cc(OC)c(/C=N/NC(=O)COc2cccc3cccnc23)c(OC)c1,0,0.67629665,881 -119995,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1cccc([N+](=O)[O-])c1)c1cccs1,0,0.1924413,16671 -119998,CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C,0,0.30346197,9299 -120026,COc1ccc(OC)c(Nc2nc(NCCC(C)C)nc(N)c2[N+](=O)[O-])c1,0,0.6483409,1126 -120048,COC(=O)C(O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F,0,0.25858587,11954 -120078,COC(=O)C(O)(c1ccc(NC(=O)c2cccs2)c(C)c1)C(F)(F)F,0,0.26128766,11770 -120088,COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1,0,0.46115476,3813 -120111,Cc1nc(CC(=O)c2ccc(O)c(C)c2O)cs1,0,0.5438784,2367 -120127,COc1ccc2c(C)nc(Nc3nc(-c4ccccc4)cc(=O)[nH]3)nc2c1,1,0.80620706,259 -120163,CCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1,0,0.3324693,7918 -120172,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.41551888,5000 -120176,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,0,0.2528547,12342 -120185,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.16092515,18966 -120194,COc1cccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)c1,0,0.46253455,3779 -120202,CC(C)(C)c1cc(CN(CCO)CCO)c(O)c(C(C)(C)C)c1,0,0.5674206,2016 -120204,CCN(CC)c1nc(N)n(CCSC(=S)N(C)C)c(=O)n1,0,0.30517775,9216 -120212,CC(C)(C)N1OC2CC1c1nc3ccccc3n1C2,0,0.26053753,11819 -120213,CC1C2Cn3c(nc4ccccc43)C1N(C)O2,0,0.19476476,16492 -120221,CCCCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1,0,0.20901744,15457 -120231,Cc1cc(C)n2c(SCc3ccc(Br)cc3)nnc2n1,0,0.21876562,14764 -120234,NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(Cl)cc2)cc1,0,0.2949963,9748 -120241,COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1,0,0.7087598,659 -120262,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.5679755,2009 -120263,COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cn1,1,0.704577,678 -120272,CCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1O,0,0.48218971,3376 -120302,CCOC(=O)C(=CNc1ccc(Cl)cn1)C(=O)OCC,0,0.35714617,6895 -120306,O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1,0,0.20916452,15447 -120345,Clc1ccc(OCCn2cnc(Cl)c2Cl)cc1,0,0.31646565,8652 -120346,COc1cnn(-c2ccccc2)c(=O)c1OC,0,0.25212458,12396 -120365,C/C(=N\NC(N)=S)c1ccccc1,0,0.51812553,2794 -120381,CC(C)C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12,0,0.29704115,9649 -120410,Cc1ccccc1OP(=O)(Nc1ccccn1)Oc1ccccc1C,0,0.62293977,1350 -120415,COc1cc(OC)c(OC)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.3330553,7889 -120418,O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccccc1,0,0.25205827,12402 -120437,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NCCCCCC(=O)O,0,0.15159999,19675 -120446,CC(C)c1ccc(OP(=O)(Nc2ccccn2)Oc2ccccc2F)cc1,0,0.5567884,2163 -120449,COc1ccc(C(=O)O)c(OC)n1,0,0.13146678,21031 -120485,CCC(C)[C@H](NC(=O)NCc1ccc(OC)c(OC)c1)C(=O)O,0,0.16728859,18503 -120489,O=C(O)CCCNC(=O)Cc1ccccc1,0,0.15142214,19691 -120512,C=CCNC(=S)/N=c1/ccccn1CC,0,0.3336416,7854 -120542,CC(=O)O/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O,0,0.5603462,2109 -120547,Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O,1,0.87336665,97 -120561,Cc1cccn2c(=O)c(C=O)c(NCc3ccccc3)nc12,0,0.5955659,1676 -120563,NS(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1,0,0.16462329,18692 -120565,COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1,0,0.7075612,666 -120570,Cc1ccc(CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)cc1,0,0.14622216,20047 -120584,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(Br)cc1,0,0.22136834,14549 -120589,COc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1OC,0,0.6802739,851 -120619,CCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCC,0,0.11256541,22093 -120625,CCOc1ccc(-c2cnc3ccccc3n2)cc1,0,0.39700055,5535 -120648,COCCNc1nc(C)cc(-c2cc(C(=O)NCc3ccccc3)on2)n1,0,0.20399565,15813 -120649,C=CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCC=C,0,0.1230394,21504 -120671,COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(=O)[nH]1,0,0.13915566,20502 -120673,COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1,0,0.1918159,16714 -120694,CCCNc1nc(-c2cc(-c3ccc(Cl)cc3)on2)cc(C(C)C)n1,0,0.52241915,2726 -120714,COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1,0,0.44030297,4326 -120715,CCOC(=O)CCCNC(=O)CCNC(=O)c1ccc(OCCC(C)C)cc1,0,0.10292093,22537 -120720,CCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1,0,0.46346503,3756 -120736,CC(=O)NC(N(C#N)c1nc(Cl)nc(N(C)C)n1)C(Cl)(Cl)Cl,0,0.35138977,7112 -120741,CCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCC)C2=O)SC1=S,0,0.28427345,10338 -120747,C/C(=N\N=C(N)N)c1ccccc1,0,0.3772951,6173 -120753,CN(CCN(C)C(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1,0,0.2739601,10935 -120779,O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1,0,0.24634908,12821 -120787,COc1cccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)c1O,1,0.7655542,404 -120790,COc1cc2[nH]c3c(=O)n(CCN4CCOCC4)cnc3c2cc1OC,0,0.29885003,9548 -120821,CC1(C)CC(=O)C=C(NCc2ccc(C(=O)O)cc2)C1,0,0.12780274,21229 -120839,COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)c(C(=O)O)c1OC,0,0.54719716,2315 -120846,COc1ccc(/C=C/C(=O)NCC(=O)n2nc(C)cc2C)cc1,0,0.26583084,11465 -120857,O=C(O)c1ccc(N2C(=O)CCCC2=O)cc1,0,0.0852941,23101 -120868,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,0,0.26736096,11362 -120871,O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.27666214,10776 -120872,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.43836954,4382 -120887,COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1,0,0.5620932,2084 -120902,NC(=O)C1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)CC1,0,0.11337608,22047 -120930,Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1,0,0.4311555,4589 -120937,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.14341436,20214 -120955,Cc1c(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C,1,0.3101696,8962 -120966,CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1,0,0.18478607,17235 -120981,CC(C)CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C,0,0.11628582,21882 -120985,CCCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCCC,0,0.11256541,22094 -120987,CN(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1,0,0.08545756,23096 -121006,COC(=O)Cn1c(O)c(N=NC(=O)OC)c2ccccc21,0,0.28595546,10227 -121007,CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O,0,0.084442325,23129 -121062,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/N1CCOCC1,0,0.32552752,8235 -121091,CN(C)CC#CCC(O)(c1ccccc1)c1ccccc1,0,0.4280505,4668 -121100,CCN(CC)CCNCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.35662833,6920 -121102,CNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,0,0.420077,4868 -121126,CC(Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)C(=O)O,0,0.38834316,5825 -121149,OCCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,0,0.2552872,12166 -121151,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,0,0.14884001,19872 -121161,NS(=O)(=O)c1ccc(CNC(=O)c2cnccn2)cc1,0,0.17656185,17865 -121163,O=C(O)C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1,0,0.6943965,754 -121164,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.20188081,15964 -121178,Cc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1,0,0.5126264,2887 -121193,COC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.14426838,20163 -121205,COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OC,0,0.2823626,10441 -121209,CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,0,0.22581738,14256 -121215,CN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCS(=O)(=O)C1,0,0.07944041,23246 -121230,S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1,0,0.24765418,12723 -121234,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.1744509,18019 -121237,CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15455247,19455 -121290,CC12CCC(C/C1=N/O)C2(C)CBr,0,0.2544601,12227 -121299,CC(=O)Nc1sc(N/N=C/c2ccccc2)nc1-c1ccc(C)cc1,0,0.8332422,187 -121314,Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)no1,0,0.42117897,4836 -121336,Cc1c(Cl)cccc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.46098223,3819 -121360,CCCCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)OCC)cc1,0,0.11398373,22008 -121376,C/C(=N\NC(=O)C(=O)Nc1cc(C)ccc1C)c1ccncc1,0,0.35468715,6988 -121409,O=C1C2C3CC(C2C(=O)N1c1cccc(Cl)c1)[C@H](O)C3O,0,0.096701525,22760 -121433,Nc1nnn(CC(=O)N/N=C/c2cccc(Cl)c2)n1,0,0.22664793,14202 -121445,Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1,0,0.8472194,153 -121449,COc1ccc(Cc2nnc(N/N=C(\C)c3ccccc3)[nH]c2=O)cc1OC,0,0.43302855,4540 -121451,COc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1OC,0,0.40584743,5276 -121454,C/C(=N\S(=O)(=O)c1ccc(C)cc1)N(C)C,0,0.28800523,10111 -121469,COC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C,0,0.060914014,23517 -121481,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,0,0.65080607,1100 -121503,CC(C)c1ccc(/C=N/n2cnnc2)cc1,0,0.22364387,14407 -121531,COc1ccccc1OCCn1cc(/C=N/NC(=O)c2ccncc2)c2ccccc21,0,0.687016,796 -121543,Cc1cccc(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1C,0,0.099336855,22662 -121549,Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCC(N)=O)n1,0,0.15619653,19331 -121551,O=C1CCCC2=C1Sc1ccc(Cl)cc1N2,0,0.40050623,5427 -121564,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)cc1,0,0.9032377,61 -121574,O=C(Cc1cccs1)N/N=C/c1ccccc1,0,0.45019954,4079 -121605,COC(=O)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12,0,0.67535806,887 -121622,Cc1ccsc1/C=N/NC(=O)c1cccnc1,0,0.5572932,2154 -121640,COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1,0,0.51727915,2808 -121645,CC1(C)CC(=O)C/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)C1,0,0.26092988,11794 -121660,COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(OC)cc1,0,0.5901109,1741 -121672,CSc1ccc(/C=N/NC(=O)c2cccs2)cc1,0,0.5917545,1718 -121682,O=C1N/C(=N\c2ccccn2)SC1Cc1ccccc1Cl,0,0.40199855,5381 -121683,CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.2350311,13605 -121695,CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2,0,0.48322722,3356 -121712,Cc1c(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,0,0.17686543,17839 -121726,C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccncc1,0,0.31297213,8829 -121748,S=C1NCN(CCc2ccccc2)CN1,0,0.22908618,14016 -121751,Cc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1,0,0.19728301,16298 -121761,Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1,0,0.53967905,2447 -121775,CCN(CC)c1ccc(/C=N/NC(=O)Cc2ccc(OC)c(OC)c2)cc1,0,0.6556388,1068 -121820,Clc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1,0,0.1914845,16738 -121824,CCN(CC)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.22501647,14311 -121834,Cc1ccc(S(=O)(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cccc(C)c2)cc1,1,0.6411513,1181 -121854,C/C(=N\NC(=O)c1ccccn1)c1ccc(Cl)cc1,0,0.6195759,1390 -121862,COC(=O)C(NC(C)=O)(Nc1ccc(C)cn1)C(F)(F)F,0,0.31443918,8764 -121863,CCc1ccc(/C=N/NC(=O)c2ccccn2)cc1,0,0.47137508,3574 -121868,COC(=O)c1oc2c(c1C)C(=O)CCC2,0,0.24436685,12960 -121870,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1F,0,0.5211908,2735 -121889,CCn1c(SCC(=O)N/N=C(/C)c2ccncc2)nc2ccccc21,0,0.35988078,6803 -121918,CC1=NN(C(=O)COc2cc(C)ccc2C(C)C)C(O)(c2ccccc2)C1,0,0.45421264,3971 -121924,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1,0,0.2205344,14618 -121944,COc1ccc(/C=N/NC(=O)CCn2nc(C)cc2C)cc1,0,0.52364105,2705 -121959,Cc1ccc(/C=C2\C(=O)NC(=O)N(CC3CCCO3)C2=O)s1,0,0.43675825,4428 -121960,O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C/c1cccs1,0,0.48043862,3398 -121968,C=CCn1c(O)c(C(C)=NC(C)c2ccccc2)c(=O)[nH]c1=O,0,0.25172275,12420 -121970,CC(=O)N/C(N)=N/c1nc2cc(C)ccc2o1,0,0.5152282,2842 -121982,COCCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,0,0.47208995,3563 -121991,Cc1cc(C)n(CCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1,0,0.40648556,5253 -122000,O=C(Nc1ccc(F)cc1)c1cc2c(s1)CCCC2,0,0.37613037,6213 -122007,CCCc1nnc(NC(=O)c2cccnc2)s1,0,0.20922302,15442 -122010,Nc1nc(Nc2ccccc2F)nc(N2CCOCC2)c1[N+](=O)[O-],0,0.5188904,2779 -122017,Brc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,0,0.55518806,2181 -122047,CNC(=S)NC1(C)CCS(=O)(=O)C1,0,0.40179098,5386 -122050,Cc1cccc(CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1,0,0.11389318,22013 -122055,CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC)cc1,0,0.40486836,5304 -122093,CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1C,0,0.34398556,7415 -122102,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(C)nn32)cc1OC,0,0.1807006,17542 -122107,COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0,0.28536525,10259 -122127,CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2,0,0.32073188,8451 -122159,CCCC1=C(C(=O)OCC)C(c2ccco2)n2ncnc2N1,0,0.21097812,15324 -122161,CCCCOP(=O)(OCCCC)C(O)c1ccc(N(C)C)cc1,0,0.3829813,6010 -122184,COCC1=C(C(=O)OC)C(c2ccco2)n2ncnc2N1,0,0.27285555,11005 -122186,COC(=O)c1ccccc1NC(=O)NC1CCCCC1,0,0.15968427,19039 -122225,CCCCCCCc1c(C#N)c(N)[nH]c(=S)c1C#N,0,0.468621,3635 -122238,Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1,0,0.5198661,2758 -122243,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc2c(c1)OCO2,0,0.28607616,10219 -122246,C(=N/Nc1ccccn1)\c1c[nH]c2ccccc12,0,0.55460864,2188 -122252,COc1ccc(CCN2C(=NC(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1OC,0,0.22961587,13983 -122255,CCOC(=O)C1=NN(C(C)=O)C2C(=O)N(CC)C(=O)C12,0,0.16933148,18367 -122259,Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1,0,0.8828414,89 -122260,CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.5639959,2062 -122264,CC(=O)CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1,0,0.29113403,9944 -122285,CCCCn1c(O)c(C(C)=NCc2cccnc2)c(=O)[nH]c1=O,0,0.18662865,17099 -122295,CC(=NCCc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.14185254,20318 -122308,COc1cc(CO)ccc1OCc1ccc(Cl)nc1,0,0.42283064,4801 -122329,CCOC(=O)c1ccc(N=NN(C)C)cc1,0,0.3861186,5910 -122356,COc1ccc(/C(C)=N/NC(=O)OC(C)(C)C)cc1[N+](=O)[O-],0,0.20872894,15480 -122376,CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1,0,0.34780532,7271 -122400,COc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1,0,0.5469581,2319 -122406,S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2,0,0.2559168,12132 -122412,Cc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)c(C)c1,0,0.7349197,552 -122420,Cc1cc(C)c2nc(Cl)c(Cl)nc2c1,0,0.44197726,4284 -122439,CC(=O)c1sc2nc(-c3ccco3)ccc2c1N,0,0.6599293,1027 -122451,COc1ccc(Cc2nnc(NC(=O)C(C)C)s2)cc1,0,0.19837038,16213 -122457,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0,0.153934,19514 -122483,O=C(Nc1nnc(CCN2CCCCC2)s1)c1cccc(Cl)c1,0,0.20356485,15839 -122485,Nn1c(SCc2cccc(F)c2)nnc1-c1ccncc1,0,0.14805089,19934 -122522,Cn1c(N)c(N=O)c(=O)n(C)c1=O,0,0.20773265,15545 -122523,CCCCCC(=O)NC(=S)NC1C2CC3CC(C2)CC1C3,0,0.34192643,7499 -122555,COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1,0,0.8233231,213 -122556,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C)c1,0,0.26979715,11220 -122560,NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(Br)cc2)CC1,0,0.27091342,11143 -122581,COc1cc2c(cc1OC)CN(C(=O)c1ccc([N+](=O)[O-])o1)CC2,1,0.8543532,139 -122586,COc1ccc(F)cc1CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.4540431,3976 -122602,COc1ccc(NC(=O)COc2ccc3oc(=O)cc(C)c3c2)cc1,0,0.29804394,9594 -122615,Cc1ccc(CSc2nnc(-c3ccncc3)n2N)cc1,0,0.21954617,14702 -122620,CCCCC(=O)N/C(N)=N/c1nc2ccccc2o1,0,0.35805866,6859 -122624,CC(C)C(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(Cl)cc1,0,0.2021243,15944 -122658,CC(C)C1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,0,0.2631252,11663 -122661,CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccccc2F)s1,0,0.21827428,14797 -122665,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Cl)c1,0,0.24837108,12679 -122669,Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)n[nH]c2=S)o1,0,0.18361051,17313 -122695,Cc1ccc(CSc2nnc(-c3cnccn3)n2C)cc1,0,0.1856567,17177 -122709,Cc1c(C(=O)NCC2CCCO2)c(-c2ccccc2)nn1-c1ccccc1,0,0.35263014,7067 -122713,Cc1nc(SCc2ccccc2)c2oc3ccccc3c2n1,0,0.52300304,2717 -122736,O=[N+]([O-])c1ccc(-c2cnc[nH]2)cc1,0,0.3025092,9359 -122759,Cc1ccc(N2C(=O)CCC2(C#N)c2ccccc2)cc1,0,0.2443471,12962 -122764,CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2)o1,0,0.11552226,21920 -122770,CC(C)c1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1,0,0.10694696,22362 -122772,C=CCn1c(O)c(C(CC)=NCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O,0,0.3276903,8126 -122773,Cc1ccc(CC2CC(=O)N(c3ncccn3)C2=O)cc1,0,0.17217264,18163 -122796,CC(c1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S,1,0.67427456,893 -122814,O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccc(O)cc1,0,0.6264987,1320 -122821,CSc1nc(NCCN(C)C)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4,0,0.8046164,261 -122835,Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)CN2CCOCC2)o1,0,0.5742469,1931 -122841,COC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12,0,0.64372945,1161 -122865,CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C,0,0.45019928,4080 -122870,CCC1(C(=O)c2ccccc2)C2c3ccccc3OC(=O)C21C(C)=O,0,0.28976908,10004 -122894,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccco2)cnn1-c1ccccc1,0,0.21483625,15070 -122895,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCOCC1,0,0.13408518,20849 -122905,COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2,0,0.55798477,2147 -122915,COc1ccc2c(C(=O)CN3CCSCC3)c[nH]c2c1,0,0.21637501,14959 -122917,COc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1,0,0.37398198,6303 -122920,O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1,0,0.2542662,12246 -122924,Cc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1,0,0.7956371,285 -122927,Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1,0,0.33591184,7753 -122929,Cc1cc(C)n(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1,0,0.26410806,11589 -122932,CCCc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1,1,0.573672,1939 -122943,CCCC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,0,0.63984895,1196 -122977,COc1ccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)cc1,0,0.47150004,3573 -122998,CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc21,0,0.56304,2073 -123003,CCc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1,0,0.32375666,8314 -123010,CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2F)o1,0,0.07644487,23320 -123017,NC(=O)CCn1cnc2ccccc21,0,0.21953689,14704 -123019,O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)c1,1,0.7758803,367 -123022,CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2ccccc2F)cc1,0,0.3419037,7503 -123024,CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2CO1,0,0.09915725,22668 -123032,CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(N)=O)CO1,0,0.27878004,10663 -123038,COc1ccc(N(C(=O)CCCl)C(C#N)c2ccc(Br)cc2)cc1,0,0.67235386,908 -123044,COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)C(C)C)cc1,0,0.3782921,6135 -123049,CCn1c(SCC(=O)Nc2cccc(C)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.38851625,5819 -123051,CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1,1,0.62060386,1376 -123062,Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1,0,0.36810422,6519 -123070,Clc1ccc(Nc2ccccc2)nn1,0,0.30233112,9378 -123107,CN(C)CCOC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1,0,0.29303288,9839 -123135,S=C1NCN(Cc2cccnc2)CN1c1cccc(Cl)c1,0,0.19444689,16510 -123149,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCCCO,0,0.48304936,3360 -123150,CC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1,0,0.2578584,11996 -123151,Cc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1,0,0.44757137,4138 -123182,O=c1c(Cl)c(N2CCC3(CC2)OCCO3)cnn1C12CC3CC(CC(C3)C1)C2,0,0.2779111,10705 -123199,Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCC2CCCO2)n1,0,0.308084,9058 -123228,COc1cc(-c2noc(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc(OC)c1OC,0,0.42569333,4726 -123237,COc1ccc(C(=O)Nc2c(-c3cccs3)c(=O)c3ccccc3n2C)cc1,0,0.50330293,3020 -123240,Cc1cccc(-n2c(=S)[nH]c3nc4c(cc3c2=O)COC(C)(C)C4)c1,0,0.35564125,6948 -123261,Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn23)n1,0,0.7034864,684 -123263,CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,0,0.35801074,6863 -123270,O=C(/C=C/c1ccccn1)c1cc(Cl)cc(Cl)c1O,1,0.69031996,781 -123272,COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)ccc1O,0,0.59056264,1731 -123274,Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.32657477,8181 -123283,CN(C)CCNc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCCC3,0,0.54583144,2335 -123304,CCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O,0,0.16790277,18462 -123336,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)C,0,0.41170743,5108 -123360,COC(=O)[C@H](CCSC)NC(=O)Nc1cccc(Br)c1,0,0.14597774,20066 -123366,COc1cc(-c2noc(CCCC(=O)Nc3cccnc3)n2)cc(OC)c1OC,0,0.27007937,11203 -123370,CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1Cl,0,0.17518714,17964 -123394,N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1,0,0.31330708,8818 -123409,C=C(C)CCOC(=O)C(CC(=O)O)NCc1ccco1,0,0.15074305,19739 -123425,CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1,0,0.5929362,1703 -123439,Cc1nc(C(N)=O)nc2ccccc12,0,0.36569524,6599 -123444,CCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,0,0.17196624,18170 -123464,CC(C)COc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0,0.18856311,16957 -123475,COc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)O)c2c1,0,0.46985915,3608 -123486,COc1ccc2nccc(C(N)=O)c2c1,0,0.38302147,6005 -123504,CCCCNc1cc(Cl)nc(N)n1,0,0.26413405,11588 -123512,CCOC(=O)c1c(C)c(C(=O)OCC)n(C)c1C,0,0.16532202,18641 -123539,CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21,0,0.40676418,5242 -123546,CCCCSc1ncnc2[nH]ncc12,0,0.24852048,12669 -123550,CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@]12C,0,0.25932112,11911 -123568,CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1,0,0.9108843,45 -123574,CCCCSc1nc(C(=O)O)cc(=O)[nH]1,0,0.0595979,23530 -123576,C=CCOc1c(CCC)cc(CCC)cc1C(N)=O,0,0.25789568,11993 -123578,CCCNc1cc(=S)nc(N)[nH]1,0,0.3375624,7683 -123582,Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-],0,0.274934,10871 -123583,CC(C)NC(=O)c1ccc(C(C)C)cc1,0,0.26794875,11326 -123593,COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1,1,0.78977287,308 -123604,CC(=O)Nc1c(C)cc(OCC(=O)O)cc1C,0,0.18018238,17583 -123608,CC1=C2C3OC(=O)C(C)C3CC[C@@]2(C)C=CC1=O,0,0.43204814,4564 -123622,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,0,0.52903223,2622 -123624,CCC(C)(C)c1ccc(Oc2cccc(C(=O)O)c2)cc1,0,0.22958188,13985 -123627,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,0,0.9076633,56 -123650,Cc1ccc(-n2nnnc2-c2cccnc2)cc1,0,0.28154677,10500 -123659,CCC(C)NC(=O)c1cccc(C)c1,0,0.1485788,19896 -123689,O=Cc1ccc(O)c2ncccc12,1,0.84049994,171 -123692,C/C(=N\O)C1CC(CC(=O)O)C1(C)C,0,0.22321783,14432 -123698,COCCn1c(-c2cccs2)nc2nc3ccccc3nc21,1,0.6428289,1168 -123704,Clc1c(Cl)c(Cl)c2n[nH]nc2c1Cl,0,0.6634323,992 -123710,O=C(O)CCc1cccnc1,0,0.16646144,18560 -123717,Cc1c(C(=O)c2ccccc2)c2ccccc2n1C,0,0.49316487,3194 -123725,Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccccc2c1=O,0,0.80121446,268 -123726,CC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0.20201126,15955 -123745,CN/C=C(/Cl)P(=O)(OC(C)C)OC(C)C,0,0.41381305,5048 -123759,Cc1c(CCN)ccc2c1[nH]c1ccccc12,0,0.5483784,2287 -123777,Cc1cc2nc(CS)[nH]c2cc1C,0,0.39305243,5677 -123780,COc1ccc(OC)c2c(C)c(C)[nH]c12,0,0.5478139,2296 -123788,C=CCOc1ccn(C)c(=O)n1,0,0.19521396,16448 -123791,OCC1OC(n2cnc3ccccc32)CC1O,0,0.38734636,5861 -123800,COc1cccc(-c2nnc(N)o2)c1,0,0.2442755,12968 -123806,C#CCNc1ccc(C(=O)OCC)cc1,0,0.2277748,14124 -123815,CCN(CC)C(=O)Cn1ccc(NC(C)=O)nc1=O,0,0.13252312,20952 -123820,CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.29256698,9861 -123824,CCOC(=O)Cc1c[nH]c(=S)[nH]c1=O,0,0.2020602,15951 -123859,CSc1cccc(NC(=O)Nc2ccccc2C(N)=O)c1,0,0.21444325,15099 -123883,NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1,0,0.20289253,15883 -123884,CCCNC(=O)Nc1ccc(C)cc1C,0,0.18403041,17287 -123892,OCc1ncc(-c2ccccc2)s1,0,0.31512326,8719 -123896,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O,0,0.42431176,4763 -123899,S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1,0,0.5444839,2358 -123910,O=[N+]([O-])/C=C/c1cc2ccccc2[nH]1,0,0.7272317,575 -123951,CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1O)C(=O)O,0,0.31005478,8965 -123959,CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1,1,0.6466714,1136 -123973,CCOC(=O)Cc1cc(=O)c2cc(C)ccc2[nH]1,0,0.3377122,7675 -123978,CS/C(N)=N/S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.27415347,10922 -123980,C1=Cc2ccccc2Nc2ccccc21,0,0.24368724,13005 -123983,COc1ccccc1N1C(=O)CC(Sc2ccccc2N)C1=O,0,0.5440045,2365 -123995,CC#CC#Cc1cccc(=O)o1,0,0.284251,10341 -124000,C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.22159612,14523 -124007,CN1CCN(c2nc(N)cc(=O)[nH]2)CC1,0,0.21400593,15125 -124030,Cc1ccc(NC(=O)N2CCCCC2)cc1NC(=O)N1CCCCC1,0,0.19854592,16198 -124033,Nc1nc(Cl)cc(Nc2ccccc2Cl)n1,0,0.52615637,2664 -124039,N#C/C(=C\c1ccc[nH]1)C(=O)c1ccccc1,0,0.52531296,2678 -124068,CCOC(=O)N1CN(C(=O)OCC)CN(C(=O)OCC)C1,0,0.20040463,16072 -124072,O=c1ccc(Cl)n[nH]1,0,0.27736726,10744 -124087,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,0,0.51194996,2896 -124093,Nc1cc(Cl)ccc1N1C(=O)CCC1=O,0,0.33971503,7592 -124099,C[As](=O)(O)c1cccc(C(=O)O)c1,0,0.12581863,21348 -124128,COc1cnc(SC)nc1Nc1ccc(C#N)cc1,0,0.40523064,5296 -124131,Nc1nc(Nc2ccccc2Cl)cc(=O)[nH]1,0,0.37608334,6218 -124139,O=c1nccc(SCc2ccc(Cl)cc2Cl)[nH]1,0,0.3914796,5724 -124141,C=CCc1ccccc1OCC(=O)O,0,0.30804592,9061 -124146,COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,0,0.22160755,14520 -124175,COc1ccc(/C=C/C(=O)C(C)(C)C)cc1OC,0,0.6075098,1521 -124193,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,0,0.3890573,5803 -124215,Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl,0,0.5401449,2436 -124217,CCCCCC(=O)N1CCCC1,0,0.18595226,17149 -124230,C=CCOc1ccnc(-c2ccccc2)n1,0,0.18581058,17160 -124244,COc1cc(CCC(=O)O)on1,0,0.15600403,19342 -124265,CCOP(=O)(OCC)Oc1cc(C)c(N(C)C)c(C)c1,0,0.3022861,9380 -124272,Nc1nc2ccc([N+](=O)[O-])cc2[nH]1,0,0.38248357,6022 -124303,CCCCC(=O)N(CCC)CCC,0,0.31494352,8731 -124304,O=C1N(c2ccccc2)C(c2ccccc2)N2CCCN12,0,0.25926185,11914 -124307,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1Cl,0,0.30127662,9427 -124348,O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1N1CCOCC1,0,0.5970922,1662 -124356,COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)c1,0,0.28030583,10574 -124362,CCOC(=O)C1=NN(c2ccccc2)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.60552424,1552 -124371,C=CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,0,0.6128247,1452 -124393,Cc1c([N+](=O)[O-])c(N)nn1C,0,0.33379528,7849 -124416,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12,0,0.09236711,22900 -124422,CN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O,0,0.34673133,7309 -124430,C=CC(=O)NC1CC2CCC1(C)C2(C)C,0,0.3975437,5514 -124434,CCC(C)NC(=O)N1c2ccccc2Sc2ccccc21,0,0.15923022,19074 -124438,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(F)cc1,0,0.32551616,8236 -124442,CC(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl,0,0.5987073,1638 -124446,Cc1ccc(C)c(-n2c(-c3ccncc3)n[nH]c2=S)c1,0,0.26529327,11509 -124449,COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O,0,0.699204,728 -124450,COc1cc(C(O)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC,0,0.56255835,2080 -124454,S=C1NCN(Cc2ccco2)CN1c1ccccc1,0,0.28682387,10177 -124456,NNC(=O)c1ccccc1OCc1ccccc1,0,0.29974136,9493 -124467,Nc1nc(SCc2ccccc2)n[nH]1,0,0.18848407,16961 -124473,O=C1CCNc2c(Cl)cccc21,0,0.28873706,10063 -124475,COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1,0,0.8785373,91 -124478,COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1,0,0.28558484,10246 -124486,COc1ccc(OC)c(N/C(=N/c2nc(C)cc(C)n2)NC(C)=O)c1,0,0.5182872,2788 -124488,COc1ccc(C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1,0,0.13684279,20647 -124499,COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)c(OC)c1,0,0.24583851,12857 -124501,CCCCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,0,0.1718155,18180 -124536,CN(CCO)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-],0,0.32536605,8241 -124578,Cc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)C2CCS(=O)(=O)C2)cc1,0,0.49335328,3191 -124616,COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1CN1CCOCC1,0,0.5586998,2137 -124623,CC12CN3CC(C)(CN(C1)C3c1ccccc1F)C2,0,0.23200087,13801 -124635,CCOc1ccc2sc(NS(=O)(=O)c3ccc(N)cc3)nc2c1,0,0.5057597,2985 -124660,CCn1c(NC(=O)C(C)C)c(-c2ccccc2)c(=O)c2ccccc21,0,0.37199137,6384 -124665,CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2)o1,0,0.13033713,21092 -124675,Nc1c(Cl)cc(S(N)(=O)=O)cc1S(N)(=O)=O,0,0.2723712,11045 -124688,CSc1ncc2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.4723009,3556 -124738,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Cl)c1,0,0.24730158,12753 -124746,NC(N)=Nc1ccc(N=C(N)N)cc1,0,0.30586877,9175 -124769,CCCCCCC(=O)N/N=C/c1c(O)n(CCCC)c(=S)[nH]c1=O,0,0.22589497,14250 -124770,S=c1[nH]cnc2scc(-c3ccc(Cl)cc3)c12,0,0.64681584,1134 -124773,CCOC(=O)Cc1csc(NC(=O)Cc2ccc(Cl)cc2)n1,0,0.2650063,11525 -124786,C/C(=N\N1CCCCCC1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.1890413,16925 -124795,CCCC(=O)N/C(N)=N/c1nc(C)c2cc(C)ccc2n1,0,0.5062168,2976 -124803,CCCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-],0,0.43072337,4601 -124809,Cc1cc(C)c2c(CN3CCOCC3)cc(=O)oc2c1C,0,0.38742462,5860 -124830,CCOC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1,0,0.26391885,11599 -124839,Nc1nnc(SCC(=O)Nc2ccccc2)s1,0,0.08549978,23095 -124840,COc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1,0,0.12134837,21602 -124841,O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,0,0.18588875,17154 -124855,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccc(Cl)cc1,0,0.30545056,9201 -124884,CCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)OC,0,0.15480088,19434 -124888,CCC(=NCc1ccco1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.3237079,8316 -124903,Cc1ccc(N=Nc2ccc(N)cc2C)c(S(N)(=O)=O)c1,0,0.4426255,4260 -124925,CCOC(=O)C1=C(C)Nc2ccccc2S1,0,0.19073063,16801 -124932,Fc1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S,0,0.17731197,17798 -124961,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2cccn2C)c1,0,0.4370008,4421 -124965,O=C(NN1C(=O)C2C3C=CC([C@@H]2C1=O)C31CC1)c1ccccc1,0,0.25699675,12063 -124981,COc1ccc(OC)c(/C=N/NC(=O)c2cnccn2)c1,0,0.60289234,1579 -125010,CC(C)(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,0,0.27279562,11008 -125030,S=c1[nH]nc(-c2ccncc2)n1/N=C/C=C/c1ccccc1,0,0.23124789,13860 -125046,COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N,0,0.68160766,842 -125050,O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1,0,0.2507833,12496 -125061,O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1cncc(Br)c1,0,0.9441084,18 -125067,C/C(O)=C(\C#N)P(=O)(c1ccccc1)c1ccccc1,0,0.42971608,4629 -125074,COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1,0,0.2080377,15520 -125078,COc1cccc(N=C(N)N=C(N)N)c1,0,0.35559353,6950 -125089,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccncc2)cc1,0,0.30248696,9363 -125105,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,0,0.26529926,11507 -125112,CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C,0,0.12279999,21518 -125115,CCN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.39328003,5667 -125144,Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1,0,0.29565263,9712 -125149,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1,0,0.29910418,9536 -125178,CC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O,0,0.5487303,2277 -125181,CCCn1nc(NC(=O)c2cccs2)c2cc3ccc(C)cc3nc21,1,0.8324349,190 -125198,CC(=O)Oc1cc2c3c(c1)/C(=C1/SC(=S)NC1=O)C(=O)N3C(C)(C)C=C2C,0,0.7407894,518 -125212,Cc1ccc(OP(=O)(Nc2ccc([N+](=O)[O-])cn2)Oc2ccc(C)cc2)cc1,0,0.43463415,4488 -125214,O=C(N/N=C/c1cccs1)C(O)c1ccccc1,0,0.39358154,5656 -125217,Cc1ccccc1OCC(=O)N/N=C/c1cn(C)c2ccccc12,0,0.50212973,3042 -125219,O=C(N/N=C\c1ccc[nH]1)C1COc2ccccc2O1,0,0.5009579,3059 -125220,C/C(=N/NC(=O)C1COc2ccccc2O1)c1ccc(Br)s1,0,0.46032873,3834 -125268,CCOC(=O)c1csc(N)c1-c1ccc([N+](=O)[O-])cc1,0,0.37117437,6414 -125278,CCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1,0,0.45761898,3891 -125280,COc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1,0,0.584705,1802 -125289,Cc1ccccc1C1NC(c2ccccc2C)C([N+](=O)[O-])C(C)(C)C1[N+](=O)[O-],0,0.4990339,3090 -125294,O=C(Nc1ccc(O)c(C(=O)O)c1)Oc1ccccc1,0,0.10003583,22635 -125299,CCCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N,0,0.3435292,7428 -125307,NNC(=O)c1ccc(Cn2cccn2)o1,1,0.26396358,11597 -125308,Brc1cnc2nc[nH]c2c1,0,0.2838829,10367 -125329,Cc1[nH]c2ccccc2c1/C=N/NC(N)=S,0,0.61975116,1389 -125351,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(C)c1=S,0,0.19039337,16831 -125389,COc1cccc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)c1,0,0.39708832,5530 -125392,Cc1c(C)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],0,0.45611325,3927 -125404,COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,0,0.40250915,5365 -125416,CC1(C)NC(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O,0,0.286643,10190 -125423,COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3C3C=CC=NN32)cc1,0,0.28552786,10249 -125441,NC(N)=NC(N)=Nc1cccc2ccccc12,0,0.3449423,7381 -125448,COc1ccc(OC)c(/C=N/N=C(\N)c2nonc2N)c1,0,0.6327486,1266 -125451,Cc1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c(Br)c1,0,0.45117846,4055 -125461,O=C1CS/C(=N/N=C/c2ccco2)N1Cc1ccc(F)cc1,0,0.36005905,6793 -125464,O=[N+]([O-])c1ccc(SCCc2ccccn2)cc1,0,0.16911997,18383 -125465,CCOn1c(=O)c(=O)n(OC)c2ccccc21,0,0.28002164,10597 -125471,O=c1cc[nH]c2c(Cl)cccc12,0,0.41398197,5043 -125477,CCc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1,0,0.28795305,10113 -125497,CC(=O)Nc1ccc([As](=O)(O)O)cc1,0,0.27169827,11080 -125519,O=C(O)c1ccc(OCCOc2ccccc2)cc1,0,0.15245207,19610 -125529,COc1ccc(N=Nc2ccc(N)nc2N)cc1,0,0.5023742,3041 -125531,COC(=O)c1ccc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc1,0,0.17650793,17869 -125545,Cc1cc(C)n2nc(N)c(N=Nc3ccccc3)c2n1,0,0.48764613,3294 -125550,NS(=O)(=O)c1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1,0,0.32527384,8249 -125553,CNC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.299404,9512 -125556,O=C(O)c1cc2ccccc2c2cc(Br)ccc12,0,0.37327558,6327 -125580,CC(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12,0,0.30395544,9276 -125594,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccc1,0,0.19346295,16593 -125603,Nc1ccccc1SC1CC(=O)N(c2ccccc2Cl)C1=O,0,0.5142239,2861 -125610,COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc(O)cc2=O)cc1,0,0.2116343,15276 -125616,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0.31494287,8732 -125635,COc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1,0,0.28981432,9999 -125650,CN(C)C(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1,0,0.16946168,18354 -125669,CN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O,0,0.37363347,6315 -125691,COc1ccc(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)cc1,0,0.3098736,8974 -125697,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(F)cc1,0,0.309157,9013 -125699,CCCCc1c(O)nc(SCC(=O)c2ccccc2)n(-c2ccccc2)c1=O,0,0.29037812,9973 -125725,CC1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1,0,0.48817727,3292 -125727,CCN1CCN(c2nc(Nc3cccc(F)c3)nc(N)c2[N+](=O)[O-])CC1,0,0.6072733,1524 -125737,Cc1ccccc1-n1c([C@@H]2C[C@H]2c2ccccc2)n[nH]c1=S,0,0.3041653,9270 -125762,O=c1c2ccccc2nc(Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(O)cc1,0,0.38804084,5834 -125769,CCOc1ccc(N2C(=O)S/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1,0,0.59317,1701 -125774,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1,0,0.31717935,8619 -125776,CC(C)CCN1NC2(CCC(C)CC2)NC1=S,0,0.30969426,8983 -125780,COC(=O)CC1=C(C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1,0,0.37302974,6337 -125795,CC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,0,0.32301307,8346 -125796,COc1cccc(/C=N/NC(=O)C(C)Cn2cnc3ccccc32)c1,0,0.5416141,2409 -125827,CCOc1cc(/C=N/n2c(C)nnc2C)ccc1O,0,0.3348184,7800 -125844,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-],0,0.28230435,10447 -125874,C=CCSc1nc(N)cc(=O)[nH]1,0,0.13268349,20943 -125875,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)cc1,0,0.11696518,21853 -125877,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0,0.45221075,4028 -125878,CC(CO)(CO)NC(=O)c1ccc(=O)[nH]n1,0,0.20751184,15561 -125881,COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1,0,0.13414113,20845 -125884,COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1O,0,0.8252718,206 -125925,COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccc(C)cc3C)cc2c1,0,0.57898617,1879 -125954,O=[N+]([O-])c1ccc(-c2cn3c(n2)CCC3)cc1,0,0.2322781,13786 -125956,CC(C)OP(=O)(Oc1ccc(C(O)C(Cl)(Cl)Cl)cc1)OC(C)C,0,0.24141933,13151 -125971,CCCCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)[nH]c1=S,0,0.3020999,9391 -125982,CC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C,0,0.73167133,562 -126003,COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1,0,0.11360621,22036 -126029,CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1,0,0.09574774,22797 -126033,CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1,0,0.5033661,3018 -126036,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1,0,0.15123698,19706 -126055,Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1,0,0.29403964,9789 -126083,CCn1c(=O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c(O)c2ccccc21,0,0.44420356,4224 -126091,COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12474437,21415 -126097,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1,0,0.2566038,12087 -126145,CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0,0.27355948,10956 -126169,CC(=O)c1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.093480185,22868 -126194,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2cc(C)ccc2C)cc1,0,0.22610942,14237 -126200,COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccncc1,0,0.21124253,15308 -126202,CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1,0,0.15390612,19518 -126207,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)c1OC,0,0.07263015,23384 -126211,C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1ccncc1,0,0.16692744,18527 -126220,CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1,0,0.159607,19044 -126261,CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1,0,0.14744082,19970 -126270,COC(=O)c1cccc(NC(=O)CN2CCC(NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1,0,0.21992087,14671 -126280,COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccco1,0,0.38525277,5940 -126307,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.5766963,1902 -126313,COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1,0,0.32512936,8255 -126315,COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)cc1,0,0.053510264,23571 -126337,O=C(NCc1ccco1)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,0,0.16306707,18806 -126344,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1,0,0.44313082,4246 -126397,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O,0,0.19544812,16435 -126398,Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)c(C)c1,0,0.14570065,20077 -126415,COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1,0,0.23009373,13947 -126417,CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.4571172,3904 -126420,CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1,0,0.0511245,23586 -126454,Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)c1,0,0.16585213,18608 -126485,CCCC(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.12396193,21456 -126501,COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cc(OC)ccc1OC,0,0.15001144,19793 -126519,COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC,0,0.1917091,16720 -126521,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OCC)c1OCC,0,0.33395055,7843 -126542,COc1cccc(C(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1,0,0.23017219,13940 -126561,COc1ccccc1CN(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1,0,0.1995691,16119 -126576,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,0,0.08391056,23140 -126604,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1,0,0.20092689,16026 -126605,O=C(NCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1,0,0.047458164,23599 -126643,COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C(C)C)c1OC,0,0.07360116,23364 -126712,CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.24256049,13077 -126715,COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1,0,0.28852051,10076 -126737,COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1,0,0.33201045,7935 -126755,O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1,0,0.13689567,20645 -126830,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1cccs1)C1CC1,0,0.16072561,18978 -126856,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1,0,0.3610212,6763 -126857,COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1,0,0.21470973,15077 -126860,C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1F,0,0.048102733,23597 -126879,COc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc(OC)c1OC,0,0.5025542,3036 -126900,Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.12704475,21278 -126943,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1,0,0.4200197,4870 -126955,C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1,0,0.1531459,19558 -126957,Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C,0,0.107969075,22313 -126967,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1,0,0.24944358,12608 -126981,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O,0,0.21783541,14844 -127020,CC(=O)NC(Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)c2cnccn2)CC1,0,0.094978064,22821 -127059,CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1,0,0.19332927,16607 -127083,Cc1c(N=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C,0,0.31506777,8722 -127090,CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc(C)c1C,0,0.22462526,14332 -127101,Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C)cc3Cl)CC2)c(Cl)c1,0,0.36983714,6461 -127147,CCOC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1,0,0.29413015,9786 -127210,Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(=O)[nH]c12,0,0.46381888,3746 -127212,Cc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1C,0,0.2435255,13016 -127246,Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0,0.16885138,18400 -127247,COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1,0,0.15137216,19696 -127258,CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1,0,0.18226342,17413 -127283,COc1ccc(NC(=O)c2cccc(NC(=O)C3C4CC5OC(=O)C3C5C4)c2)c(OC)c1,0,0.16245878,18854 -127291,CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1,0,0.15213016,19634 -127292,COc1ccc(Cl)cc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.27727798,10747 -127293,CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)c1,0,0.43784785,4393 -127382,CCCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C,0,0.0403981,23620 -127385,COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(OC)c(OC)c(OC)c2)c(C)c1,0,0.25353992,12295 -127402,COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)CC2COCCO2)cc1,0,0.40142956,5400 -127413,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.23518166,13591 -127428,CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C,0,0.5652479,2042 -127433,Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1,0,0.27452096,10900 -127434,Cc1ccccc1C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.17366652,18070 -127457,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1,0,0.12495902,21403 -127464,O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccccc1O,0,0.80457205,262 -127470,CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccc(Br)cc1,0,0.45387188,3983 -127471,COc1ccc(OC)c(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)c1,0,0.6250439,1334 -127476,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1,0,0.6405885,1185 -127491,Cc1cccc(N2C(=O)/C(=C/c3ccccn3)SC2=S)c1,0,0.43178177,4574 -127505,CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)CCC(=O)O)C2=O)cc1,0,0.15056771,19752 -127514,CCOC(=O)c1ccc(N=C2SC(C(=O)NC)CC(=O)N2CCc2ccccc2)cc1,0,0.28991196,9992 -127527,Cc1cc(-c2ccc(Cl)cc2)n2ncnc2n1,0,0.35673797,6916 -127531,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.20006657,16093 -127568,CCOC(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)OCC,0,0.38118392,6048 -127594,CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,0,0.38705704,5868 -127601,CC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.29663897,9673 -127652,CNC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,0,0.2711433,11130 -127658,CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2,0,0.43782756,4394 -127661,CCOC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1,0,0.1892812,16908 -127674,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NN1CCOCC1,0,0.24141802,13152 -127675,COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1,0,0.27182856,11071 -127687,CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1,0,0.77505785,372 -127689,O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(Br)o1,0,0.2852282,10271 -127700,CCOC(=O)/C(=N/Nc1ccccc1OC)N1CCCc2ccccc21,0,0.37833667,6133 -127711,CCCC(=O)C1=C(N2CCCC2)CC(C)(C)C(C(=O)OC)C1=O,0,0.16055778,18989 -127723,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1,0,0.19222048,16686 -127734,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1,0,0.5425185,2390 -127804,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.45238745,4023 -127833,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.15591285,19352 -127836,CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1,0,0.06690242,23456 -127841,CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.06415282,23479 -127850,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)s1,0,0.24511242,12905 -127855,CC(Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.16975102,18332 -127861,Cc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)s1,0,0.28834137,10085 -127879,NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.27388525,10939 -127887,O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1cc(Cl)cc(Cl)c1O,0,0.2248483,14319 -127936,COc1ccccc1CNC(=O)c1n[nH]c2ccccc12,0,0.19380857,16562 -127952,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.2990797,9538 -127968,O=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12,0,0.13878112,20529 -127969,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1cccc(C(F)(F)F)c1,0,0.222064,14487 -127980,COc1ccc(NC(=O)c2cnc3ccccn3c2=O)c(OC)c1,0,0.25339633,12308 -127996,COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)o2)cc1OC,0,0.13735422,20619 -128057,CCCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0,0.19589445,16404 -128070,O=C(c1cnn(C(=O)COc2ccccc2F)c1)c1cc(F)ccc1O,0,0.15082069,19734 -128097,CSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-],0,0.1298979,21112 -128141,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)s3)ccc2N2CCOCC2)cc1,0,0.5333344,2549 -128151,O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S,1,0.6156477,1433 -128186,O=C(O)COc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1,0,0.49472603,3167 -128217,CC(C)Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1,0,0.62934005,1297 -128220,COc1ccccc1CN=C1NC(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S1,0,0.28979346,10001 -128224,COc1cc2nc(CN3CCOCC3)n(CC(=O)NCC(F)(F)F)c(=O)c2cc1OC,0,0.22094542,14576 -128230,NC(=O)c1cc(NC(=O)CCCc2nc3ccccc3s2)cc(C(N)=O)c1,0,0.29403493,9790 -128236,CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.249128,12624 -128254,CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C,0,0.094586454,22831 -128275,O=C(O)c1cnc2[nH]c3ccccc3n2c1=O,0,0.15229627,19622 -128276,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C,0,0.18841606,16966 -128286,CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.47025105,3594 -128288,O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.4597913,3850 -128322,O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.57076806,1973 -128329,O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1c(Cl)cccc1Cl,0,0.43050674,4603 -128333,O=C(O)c1ccccc1N/N=C/c1cc(Br)cc(Br)c1O,0,0.6952368,750 -128359,CS(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccccc2)c1,0,0.31444106,8763 -128391,CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC,0,0.32389992,8308 -128398,N#Cc1ccccc1Cn1c(=O)n(-c2ccc(CC(=O)NCc3ccco3)cc2)c(=O)c2sccc21,0,0.24974732,12584 -128423,COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC,0,0.7293493,566 -128455,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.16880655,18403 -128472,CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.13262476,20948 -128481,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1,0,0.27544373,10844 -128490,Cc1sc2nc(COC(=O)c3ccc(Cl)c(N)c3)[nH]c(=O)c2c1C,0,0.42642102,4710 -128504,COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)c(OC)c1,0,0.4710861,3580 -128510,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl,0,0.2718491,11070 -128522,NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1,0,0.25199488,12408 -128532,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C,0,0.5118373,2898 -128545,COc1ccc(/C(C)=N/N=C(N)N)c(O)c1,0,0.4474656,4141 -128595,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)cc1,0,0.70198804,702 -128602,N#C/C(=C/Nc1ccccc1Cl)C(N)=S,1,0.53174615,2569 -128616,COc1ccc(CCn2c(O)c(C=Nc3ccccc3F)c(=O)[nH]c2=O)cc1OC,0,0.4764213,3485 -128637,COc1ccc(N=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c(OC)c1,0,0.62377596,1344 -128638,CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O,0,0.8727887,100 -128649,CCCOc1ncnc2c1[nH]c1ccc(C)cc12,0,0.5667097,2026 -128672,Cc1oc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1,0,0.72734624,574 -128682,O=C(O)c1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1,0,0.2881468,10104 -128703,CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1,0,0.29062656,9964 -128706,C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O,0,0.65360016,1075 -128707,Cc1ccc(CC2CC(=O)N(c3cc(Cl)ccn3)C2=O)cc1,0,0.2447026,12929 -128747,Cc1ccccc1NC(=O)Cc1nnc(N)s1,0,0.18794753,16997 -128774,O=C1CC(C(=O)O)S/C(=N\N=C\c2ccc(Br)cc2)N1,0,0.39271757,5690 -128795,N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.74031925,520 -128797,O=C(Nn1cnnc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.32609636,8215 -128804,CN1CCc2nc(SC(C(=O)O)c3ccccc3)c(C#N)c(-c3cccs3)c2C1,0,0.7270483,576 -128824,CC(=O)c1ccc(-c2ccc(/C=C(/Sc3n[nH]c(C)n3)C(=O)O)o2)cc1,0,0.7088538,658 -128843,O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1,0,0.2435776,13014 -128846,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O,1,0.53492516,2526 -128858,CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1cccc([N+](=O)[O-])c1,0,0.21890597,14753 -128860,O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.24337289,13023 -128901,CC1(C(=O)Nc2nccs2)CC1(Br)Br,0,0.2722675,11048 -128909,NNC(=O)c1cc(-c2ccc(N)cc2)nc2ccc(Br)cc12,0,0.7035909,683 -128944,CC(=O)N=C1SC2CS(=O)(=O)CC2N1Cc1ccc(C)cc1,0,0.16244332,18857 -128984,COc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1,0,0.41636166,4967 -128986,COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Br)c1O,0,0.49479932,3165 -129016,O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O,0,0.5779671,1887 -129020,O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1,0,0.76921076,391 -129066,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)ncn1,0,0.29193377,9896 -129077,O=c1c2[nH]c3ccc(F)cc3c2ncn1Cc1ccncc1,0,0.27866003,10667 -129081,Cc1cccc(/N=C/c2sc3ccccc3c2O)n1,0,0.7718445,386 -129083,O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1,0,0.7098116,649 -129094,N#CNC(=Nc1cccc(C(F)(F)F)c1)SCc1ccc(C(=O)O)cc1,0,0.23777093,13377 -129104,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nncs1,0,0.43303195,4539 -129106,C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)C(=O)NCCO,0,0.110368624,22206 -129110,O=C(Cc1ccc(Br)cc1)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1,0,0.64204454,1172 -129122,Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1,0,0.23115726,13870 -129158,Cn1c(=O)cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c1=O,0,0.61188436,1461 -129161,COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1,0,0.22082473,14586 -129164,Nc1nc(NCc2ccco2)nc(Nc2ccccc2)c1[N+](=O)[O-],0,0.54333574,2375 -129169,COc1cc(/C=C2/SC(=Nc3ccc(O)cc3)NC2=O)ccc1O,1,0.87134707,102 -129188,O[C@@H]1COC(Nc2ccc(N=Nc3ccccc3)cc2)C[C@@H]1O,0,0.37787625,6155 -129195,O=C(N/N=C/c1c(O)n(-c2ccccc2)c(=S)[nH]c1=O)c1ccccc1,0,0.58055747,1852 -129239,CN(C)c1cc(Nc2cccc(O)c2)c([N+](=O)[O-])c2nonc12,0,0.5534641,2208 -129247,O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12)c1cnccn1,0,0.28830042,10090 -129248,COc1ccccc1/C=C/C=N/NC(=O)CC1C(=O)NN=C1C,0,0.38301277,6007 -129254,COc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccco3)S2)cc1,0,0.31725872,8611 -129268,Nc1nnc(CC(=O)N/N=C/c2ccc(-c3ccc(F)cc3)o2)s1,0,0.55716664,2157 -129269,COc1ccc(CSc2nc(C)[nH]c2[N+](=O)[O-])cc1[N+](=O)[O-],0,0.30638248,9150 -129308,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CC(C)(C)C)c1,0,0.2763254,10796 -129330,N/N=C(\Cc1cscn1)c1ccc(O)cc1O,0,0.455398,3940 -129341,CCN(CC)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.23364638,13692 -129343,COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccnc3Cl)c2)cc1,0,0.32557216,8234 -129344,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1,0,0.11051444,22201 -129353,CCOc1ccc(S(=O)(=O)/N=C(\N)c2ccccc2)cc1,0,0.28096142,10538 -129354,CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C(C)C)CC2)c([N+](=O)[O-])c1,0,0.40678525,5240 -129382,C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1,0,0.6534102,1079 -129406,O=C(CSc1ccccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.06701279,23453 -129419,COC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,0,0.4755164,3502 -129445,O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F,0,0.19102149,16771 -129448,C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O,0,0.7358981,544 -129453,Cc1ccccc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccc(F)cc1,0,0.2089783,15462 -129460,CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)C1,0,0.12956376,21125 -129472,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.16174923,18915 -129473,Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1,0,0.4255801,4730 -129483,CCOCCCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(Br)c1,1,0.44185647,4288 -129518,COc1ccc(NS(=O)(=O)c2ccc3oc(=S)[nH]c3c2)cc1,0,0.31241444,8855 -129520,COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.22688791,14182 -129551,CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1,0,0.114636555,21970 -129571,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Br)cc1,0,0.3060246,9165 -129600,COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(SC)c2)c1N,0,0.32041848,8467 -129661,COc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccccc4Cl)CC3)nc21,0,0.1060467,22394 -129697,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1,0,0.21144177,15291 -129718,Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc34)CC2)c1,0,0.16716583,18515 -129752,CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)cc1,0,0.4409748,4311 -129780,CCc1ccccc1NC(=O)C(CC)Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3,1,0.40927467,5175 -129814,COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1,0,0.08969177,22979 -129823,O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1,0,0.23211443,13794 -129856,O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,0,0.1408456,20385 -129867,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)o2)cc1,0,0.45053527,4073 -129874,COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.31134528,8904 -129906,COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O,0,0.32483453,8263 -129948,COc1ccc(OC)c(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)c1,0,0.4093702,5173 -129954,COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2OC)cc1OC,0,0.15756366,19210 -129966,Cc1ccc(C)c(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3=O)c1,0,0.56853944,2005 -129967,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)OCC)C3)ccc21,0,0.17885675,17677 -129996,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)c1,0,0.31794688,8574 -130006,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12,0,0.16619429,18575 -130008,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.39873555,5478 -130013,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1,0,0.4953472,3154 -130022,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12,0,0.19212264,16695 -130060,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12,0,0.107756145,22324 -130082,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,0,0.399316,5463 -130122,C[C@@H]1C=C(C(=O)NC2CC2)O[C@H](OCc2ccc(CO)cc2)C1,0,0.14406836,20179 -130127,O=C(NC1CC1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.19061828,16810 -130132,O=C(NC1CC1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1,0,0.18962485,16885 -130162,C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1,0,0.16138397,18938 -130164,CCCNc1nc(C)cc(-c2cc(-c3ccccc3)on2)n1,0,0.4287505,4649 -130189,C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O,0,0.063823186,23486 -130196,c1ccc2c(c1)nc1n2CC2CON(C3CCCCC3)C12,0,0.22670946,14192 -130231,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,0,0.46350893,3754 -130236,COC(=O)[C@]12OC[C@]34C([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24,0,0.26388958,11602 -130249,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,0,0.51230526,2891 -130268,CCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.16209388,18887 -130272,CCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.13052855,21080 -130278,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO,0,0.17887884,17674 -130280,C=CCN1C=C2C(=O)C(C)(OC(=O)CC)C(=O)C=C2C=C1CCCC,0,0.29341507,9823 -130291,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO,0,0.17046227,18282 -130367,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1,0,0.22798827,14104 -130390,CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13,0,0.16800062,18452 -130416,C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC,0,0.15323979,19554 -130424,COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.38563865,5921 -130435,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCOC(C)C,0,0.19339752,16603 -130446,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCOC(C)C,0,0.41579717,4988 -130447,CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1,0,0.3088728,9029 -130466,CC1(c2nnc(-c3ccncc3)o2)CC(c2c(Cl)cccc2Cl)=NO1,0,0.18670502,17095 -130476,Nc1cnc(CNc2ccccc2Cl)cn1,0,0.3422281,7481 -130514,Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2,0,0.70459247,677 -130549,NNC(=S)NC1CCS(=O)(=O)C1,0,0.4199856,4873 -130554,O=[N+]([O-])c1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1,0,0.20634606,15652 -130556,Cc1ccccc1NC(=O)Cc1nnc(NC(=O)Nc2ccccc2F)s1,0,0.338799,7631 -130557,Brc1cnc2nc(SC/C=C/c3ccccc3)[nH]c2c1,0,0.44289216,4251 -130574,Cc1cc(C(=O)NN)n[nH]1,0,0.29539052,9729 -130605,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(N)=O)cc1,0,0.38068908,6071 -130606,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)cc21,0,0.16127676,18944 -130614,CC(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NC(C(=O)O)c1ccccc1,0,0.23947749,13282 -130630,O=C(CSc1nc2ccccc2o1)N/N=C/c1ccccc1C(=O)O,0,0.21468006,15083 -130650,Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Br)cc2)o1,0,0.23131919,13854 -130683,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc(C(=O)OC)cc1,0,0.4436053,4232 -130685,N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)c1nonc1N,0,0.65832984,1044 -130688,COc1ccc(Cn2c(C(C)C)nc3sc4ccccc4c(=O)c3c2=O)cc1,0,0.5124911,2889 -130709,COc1ccc(C2CC(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1,0,0.2527443,12350 -130710,CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2,0,0.18632278,17119 -130726,Cc1cccc(N(CC(=O)N/N=C/c2ccccc2C(=O)O)S(C)(=O)=O)c1C,0,0.26126868,11771 -130742,N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O,0,0.6841642,826 -130746,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1,0,0.44950095,4093 -130760,CCCCOc1ccc(CN=C(N)N)cc1Cl,0,0.29478106,9758 -130774,O=C(NC(=S)NNC(=O)c1cnccn1)c1ccc(Cl)cc1,0,0.39621568,5568 -130799,COc1ccc(OC)c(-n2c(O)c(/C=C3\C(C)=Nc4ccccc43)c(=O)[nH]c2=O)c1,0,0.7570734,441 -130822,CCCNC(=O)c1ccc2c(=O)c(O)c(C)[nH]c2c1,0,0.34787023,7267 -130850,CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.15402564,19507 -130859,COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC,0,0.27694494,10764 -130868,COc1ccc(-c2nc3cc(C(=O)O)ccc3n2CCCn2c(-c3ccc(O)c(OC)c3)nc3cc(C(F)(F)F)ccc32)cc1,0,0.5983731,1644 -130894,COc1ccc2oc(=O)c(C(=O)Nc3ccccc3O)cc2c1,0,0.5731145,1944 -130895,CNc1nc2ncn(Cc3ccccc3)c2c(=O)[nH]1,0,0.19721517,16302 -130904,COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1,0,0.23249052,13771 -130911,Cn1c(=O)cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]c1=O,0,0.56805307,2008 -130927,CCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.31612128,8671 -130948,COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC,0,0.3276175,8133 -130993,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,0,0.6181957,1402 -130999,O=C(Cn1nnc2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1,0,0.156887,19266 -131006,COc1ccc(CCn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1,1,0.29126015,9934 -131015,C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1,0,0.3173125,8609 -131016,Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1,0,0.67089903,918 -131023,Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3)c2NC(=O)c2cccs2)cc1,0,0.5066493,2970 -131028,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1,0,0.430586,4602 -131030,CCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.46817484,3645 -131054,COc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,0,0.38354713,5986 -131077,COc1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1,0,0.74700695,483 -131099,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccccn1,0,0.16115414,18953 -131103,CC(C)CC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.50975466,2926 -131115,COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1,0,0.79649144,281 -131127,COc1cccc(/C=N/Nc2ncnc3c2[nH]c2ccc(C)cc23)c1OC,0,0.7433048,498 -131132,Cc1ccc(CN2C(=NC(=O)CCC(=O)O)SC3CS(=O)(=O)CC32)cc1,0,0.113353364,22049 -131142,Cc1nc([N+](=O)[O-])cn1CCC#N,0,0.3178779,8581 -131179,O=C(c1ccc(F)cc1)C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1,0,0.38861257,5815 -131198,COc1ccc(OCC(O)CNC(=O)c2ccc(C)cc2)cc1,0,0.25724417,12046 -131228,O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0,0.37423322,6298 -131233,COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2,1,0.6078852,1517 -131245,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1OC(F)(F)F,0,0.34541944,7358 -131317,CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl,0,0.33306623,7887 -131327,CCOC(=O)Cc1csc(NC(=O)Nc2cccc(OC)c2)n1,0,0.16999966,18316 -131339,CC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N,0,0.14174882,20328 -131372,O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(Cl)cc1Cl,0,0.25516814,12173 -131401,CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2,0,0.26105493,11786 -131410,CC(C)(C)C(=O)OCc1nc(-c2ccc(O)c(O)c2)cs1,0,0.34239843,7476 -131416,O=C1c2ccccc2NC(c2ccccc2)N1CCCN1CCOCC1,0,0.31314683,8822 -131455,CCOC(=O)C1CCN(C(=O)c2sccc2Cl)CC1,0,0.17198843,18168 -131460,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl,0,0.4373982,4407 -131493,Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(F)cc1,0,0.3025535,9356 -131498,O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl,0,0.39508137,5614 -131501,Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1,0,0.45009086,4081 -131509,O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(F)cc1,0,0.19876988,16176 -131520,COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cn1,0,0.34806788,7259 -131526,COc1cc(OC)c(C2C(C#N)=C(C)NC(C)=C2C#N)c(C(=O)O)c1,0,0.47371212,3535 -131545,Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.16718587,18513 -131562,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl,0,0.39543205,5603 -131578,CCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1,0,0.36181086,6732 -131581,COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N,0,0.20602456,15670 -131601,CCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1,0,0.2885332,10075 -131616,O=S(=O)(c1ccc(F)cc1)N1CCCC1c1cccnc1,0,0.22682148,14185 -131634,Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O,0,0.18656334,17102 -131640,Cc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1Oc1ccc(Cl)cc1,0,0.27292258,10996 -131658,CCCc1cc(=O)c2ccc(OC/C(C)=N/O)cc2o1,0,0.28394476,10362 -131659,O=C(c1ccccc1)N1CCC2(CC1)OCCO2,0,0.27077776,11156 -131672,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1C,0,0.50314116,3024 -131721,CCCCn1cc([N+](=O)[O-])nc1C,0,0.33861834,7636 -131722,CC(=O)CCn1cc([N+](=O)[O-])nc1C,0,0.31529358,8713 -131724,CC12CCC(C/C1=N\OC(=O)c1c(F)cccc1F)C2(C)C,0,0.30547106,9198 -131756,CC(C)(ONC(=O)Nc1ccccc1Cl)C(=O)O,0,0.18573983,17168 -131762,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.60416067,1565 -131785,Clc1ccccc1-c1csc(Nc2cccnc2)n1,0,0.4325092,4553 -131816,NNC(=O)c1csc(-c2ccccc2)n1,0,0.36454776,6638 -131820,Cc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0,0.5316862,2570 -131841,O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.45970345,3854 -131879,Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20751816,15560 -131904,Clc1cccc(-c2csc(Nc3cccnc3)n2)c1,0,0.3949038,5616 -131914,NC(=O)CNC(=O)c1ccc(Cl)cc1,0,0.08442198,23130 -131915,NC(=O)CNC(=O)c1cccc(Cl)c1,0,0.09145405,22927 -131928,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccccc1,0,0.4353321,4465 -131936,O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1,0,0.3188553,8542 -131955,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)C,0,0.20517774,15725 -131957,COc1ccc(Br)c(C(=O)Nc2ccc(F)cc2)c1,0,0.33681643,7714 -131968,N#Cc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)s2)cc1,1,0.2400491,13253 -131969,COC(=O)/C(C(=N)c1c(F)cccc1Cl)=C(\C)O,0,0.25249872,12372 -132038,N#Cc1ccc(N2CCOCC2)nc1,0,0.19922556,16142 -132073,COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2OC)CC1,0,0.38691923,5875 -132094,NC(=O)N/N=C/c1cc(F)cc(F)c1,0,0.45686072,3911 -132111,COc1ccccc1-c1nc(COc2ccc(Cl)cc2Cl)no1,0,0.36919194,6491 -132125,ONC(=Nc1ccccc1Cl)c1ccccc1Cl,0,0.4702294,3595 -132138,CNC(=O)O/N=C/c1nn(C(=O)C(C)(C)C)cc1Br,0,0.41050816,5136 -132152,CC1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,0,0.088174745,23027 -132171,CC1CC(NC2=NCCS2)CC(C)(C)C1,0,0.22074081,14595 -132177,COC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1,0,0.5185191,2784 -132180,CCOC(=O)c1sc(Nc2cccc(Cl)c2)nc1C,0,0.44129202,4302 -132193,CN(C)C(=S)Nc1ccc(N2CCOCC2)cc1,0,0.3142024,8773 -132218,OCCNC(=S)c1ccccc1,0,0.24436581,12961 -132219,Fc1cccc(F)c1-c1nc(-c2ccc(Cl)cc2)no1,0,0.26011622,11850 -132230,COc1ccc(/C=N/NC(=S)N[C@H]2CC3CCC2C3)cc1,0,0.37257844,6359 -132293,CN(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,0,0.36177638,6734 -132304,Cc1nc(SCc2c(Cl)cccc2Cl)nc(OC(=O)N(C)C)c1C,0,0.32422602,8294 -132329,COCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1,0,0.28604832,10222 -132339,CN(C)c1ccc(SC#N)cc1,0,0.27170017,11079 -132365,OCCNC(=S)Nc1cccc(Cl)c1Cl,0,0.34906793,7217 -132379,Clc1ccc(-c2noc(CN3CCOCC3)n2)cc1,0,0.08109716,23218 -132385,Cc1snnc1C(=O)NC(=S)Nc1ccccc1,0,0.38358724,5985 -132440,Clc1ccccc1-c1nnc2n1-c1ccccc1SC2,0,0.59184515,1715 -132448,CC(C)(C)NC(=O)c1ccc2c(c1)CCO2,0,0.23023003,13935 -132458,CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,0,0.1805356,17560 -132459,CCCCN1C(=O)C(=O)NC[C@@H]1C(C)O,0,0.23992617,13259 -132471,CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(Cl)ccc2Cl)c1Cl,0,0.41448665,5030 -132473,CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1,0,0.36244228,6713 -132475,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,0,0.1489635,19863 -132508,OC(CNCc1ccccc1)c1ccccc1,0,0.41077453,5129 -132511,NNC(=O)c1cccnc1Oc1ccccc1,0,0.3128195,8836 -132519,Cc1nn(-c2ccccc2)nc1C(N)=O,0,0.35356325,7036 -132573,CCCNC(=O)c1ccc2c(=O)n3c(-c4ccc(C)cc4)csc3nc2c1,0,0.426185,4715 -132594,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,0,0.30578002,9182 -132597,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1ccco1,0,0.31949016,8511 -132602,CCCc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1,0,0.45683387,3913 -132606,CCN(CC)CC(=O)Nn1c(C)nc2c(ncn2-c2ccccc2)c1=O,0,0.27359945,10952 -132615,S=C(NCc1ccco1)Nc1ccccc1Cl,0,0.2989428,9546 -132626,COc1ccc(-c2c(C)nn(-c3ccccc3)c2C)c(C(=O)O)c1,0,0.3452626,7370 -132633,Cc1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1C,0,0.29439116,9775 -132661,COc1ccc(NC(=O)N2CCCc3cccc(C)c32)cc1,0,0.36879683,6505 -132674,N#Cc1c(Cl)cccc1N1CCC(C(N)=O)CC1,0,0.22780734,14119 -132675,CC(=O)c1nnn(-c2ccc(F)cc2F)c1C,0,0.29834542,9582 -132676,CCCCN1C(=O)C(=O)NC[C@@H]1C(C)CC,0,0.2428484,13058 -132724,Cc1cc(C)c2c3c(sc2n1)C(=O)N(c1ccccc1)CC(=O)N3,0,0.5305939,2593 -132728,CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1,0,0.3028536,9333 -132736,CCOC(=O)C1=C(Nc2ccc(Cl)cc2)OCC1=O,0,0.32182238,8404 -132749,CCOC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C)nn2c1=O,0,0.3833319,5992 -132753,COc1cccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)c1,0,0.43025696,4614 -132762,CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.3220606,8390 -132778,C/C(=N\O)c1ccc(Cl)cc1Cl,0,0.4052229,5297 -132779,Cc1nn(Cc2cccc(C(N)=O)c2)c(C)c1Br,0,0.26346925,11636 -132854,O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1Cl,0,0.400497,5428 -132899,CCOC(=O)C(=CNNc1cccc(Cl)c1)C(=O)OCC,0,0.4096572,5159 -132904,Cc1ccc2c(c1)oc(=O)n2CC(=O)c1ccccc1,0,0.2134445,15160 -132906,CCCc1cnc(N2CCN(C(=S)NC)CC2)nc1,0,0.2504518,12522 -132935,CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccccc1,0,0.32842505,8087 -132944,CCOC(=O)/C(C#N)=C/Nc1ccsc1C(=O)OC,0,0.28681073,10179 -132945,CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(Cl)cc2Cl)n1,1,0.32889995,8065 -132953,CNn1cnc2ccsc2c1=O,0,0.22668664,14197 -132955,Nc1nn(-c2ccccc2Cl)cc1-c1nn[nH]n1,0,0.36495757,6623 -132956,CC(=O)c1sc(-c2ccc(F)cc2F)nc1C,0,0.49041963,3256 -132967,NS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1,0,0.5539863,2197 -132981,CC1CC(NC(=O)CC#N)CC(C)(C)C1,0,0.1802689,17575 -132982,CNC(=S)Nc1cccc(C(=O)OC)c1,0,0.20661657,15632 -132986,COC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1,0,0.32657295,8182 -132995,Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(Cl)cc1,0,0.13961439,20467 -132997,Cc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O,0,0.15408471,19494 -133035,O=C(O)c1ccc2cccc(O)c2n1,0,0.3612591,6752 -133066,Cc1ccc(Oc2ncccc2C(=O)NCC(=O)O)cc1,0,0.12048173,21652 -133068,O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.2564458,12096 -133085,Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)c(Cl)c1,0,0.3155849,8699 -133106,C=CCc1ccc2oc(C(=O)OCC)cc(=O)c2c1O,0,0.39838395,5487 -133108,CCCc1cc(=O)c2c(O)cccc2o1,0,0.3722703,6370 -133124,CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl,0,0.45672828,3917 -133133,CN(C(=O)c1ccc2c(c1)CCO2)C(C)(C)C,0,0.29933122,9515 -133144,CCCc1ccc(C(=O)NNc2ccc(F)cc2)cc1,0,0.25585032,12134 -133181,Fc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,0,0.14177492,20325 -133195,Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1cccnc1,0,0.36936122,6486 -133203,Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3Cl)nc12,0,0.5235856,2708 -133204,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Nc1ccc(F)cc1F,0,0.44610256,4176 -133208,CN(C)/C=C(\C(=O)c1ccccc1)c1nnnn1-c1ccccc1,0,0.65784246,1049 -133219,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccs1,0,0.31102088,8914 -133239,CN=C(C)/C(C(=O)OC)=C(/O)c1c(F)cccc1F,0,0.26035234,11831 -133242,CCCCCSc1ncccc1C(=O)O,0,0.10360831,22507 -133268,COCCCNC(=S)N/N=C/c1ccc(OC)c(Br)c1,1,0.28432536,10336 -133290,CCOC(=O)c1ccc2nc(C)c(C)nc2c1,0,0.44492906,4204 -133312,COc1ccccc1NC(=O)N1CCN(CCc2ccccc2)CC1,0,0.21696214,14900 -133321,CC(Oc1ccc(Cl)cc1Cl)/C(N)=N/O,0,0.37945378,6102 -133345,Cc1cc2c(NC(=O)CCCC(=O)O)cccc2nn1,0,0.17459084,18009 -133352,CCOC(=O)C1CCN(C(=O)c2cc(C)n(C(C)(C)C)n2)CC1,0,0.18300602,17350 -133365,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccccc1,0,0.62146944,1366 -133384,CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1cccc(Cl)c1,0,0.37532586,6254 -133392,CCn1nc(C)cc1C(=O)Sc1cccc(Cl)c1,0,0.30016494,9475 -133406,CC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1,0.66664696,958 -133411,CC1CCCC(C)N1C(=S)NCc1ccco1,0,0.3416724,7517 -133416,Cc1nnc(Nc2ccc(Cl)cc2)s1,0,0.24062061,13213 -133440,COc1c(Cl)cccc1-c1cn2ccccc2n1,0,0.5073597,2966 -133444,O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.45594484,3931 -133449,Cc1cc(C(=O)NNC(=O)Nc2ccccc2)no1,0,0.23601623,13512 -133465,Cc1nc(-c2cc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)no2)cs1,0,0.5593471,2124 -133472,CSc1nc(N)nc(C(C)C)n1,0,0.3753234,6255 -133489,Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1,0,0.47715238,3466 -133502,Cc1cc(C)c(NC(=S)NC(CO)(CO)CO)c(C)c1,0,0.38837144,5823 -133537,O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1cccc(Cl)c1,0,0.4450386,4199 -133540,COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1,0,0.5964286,1669 -133549,O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)c1,0,0.742879,501 -133616,COCC(C)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,0,0.4820269,3379 -133640,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1,0,0.17095497,18233 -133656,COc1ccc(-n2nnnc2/C=C\Nc2ccc(C)cc2)cc1,0,0.74062085,519 -133661,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(Cl)cc1Cl,0,0.4122923,5091 -133681,Clc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.44670078,4160 -133701,Cn1nccc1NC(=O)Nc1cccc([N+](=O)[O-])c1,0,0.2724306,11040 -133702,COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O,0,0.24627577,12826 -133705,COc1cccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3C)c2=O)c1,0,0.40917164,5182 -133711,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1,0,0.41477644,5024 -133740,COC(=O)c1c(NC(=O)C(C)(C)C)csc1C,0,0.20588349,15677 -133746,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1,0,0.17044732,18283 -133749,COc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.6207336,1375 -133753,CCOC(=O)C1CCN(c2ncnc3c(C)csc23)CC1,0,0.17698553,17825 -133756,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)c2ccco2)cc1,0,0.33699298,7706 -133757,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1,0,0.3717504,6395 -133780,CC(=O)/C(N=Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)=C(\C)O,0,0.38746083,5859 -133788,Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl,0,0.2974225,9632 -133802,Cc1csc2c(N3CCN(C(=O)Nc4ccccc4)CC3)ncnc12,0,0.3357116,7760 -133806,O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.42357978,4777 -133818,CCCN(CCC)C(=S)NC1CC2C=CC1C2,0,0.20034036,16078 -133853,NC(=S)Cc1ccccc1Cl,1,0.31286785,8833 -133859,CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1,0,0.3528817,7056 -133889,O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.24323396,13034 -133897,CCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.37120286,6413 -133916,Cn1ncc(C(=O)Nc2ccc(Cl)cc2)c1C(F)(F)F,0,0.33807555,7657 -133945,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1,0,0.4318745,4570 -133954,Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccccc1Cl,0,0.24526459,12887 -133976,Cc1nc2c(C)cccc2c2c1CCS2,0,0.5293995,2613 -134027,CC(=O)c1csc(COc2ccccc2)n1,0,0.2479508,12707 -134031,CC(=O)c1csc(COc2ccc(Cl)cc2)n1,0,0.2837893,10373 -134041,Cc1cc(C)cc(NC(=O)Nc2cc(-c3ccccc3)nn2C)c1,0,0.3779724,6148 -134051,CCOC(=O)c1cn2nc(Oc3ccc(NC(C)=O)cc3)ccc2n1,0,0.3568654,6907 -134054,COc1cccc(OCc2ccc(Cl)cc2)c1C#N,0,0.43424854,4500 -134074,Cc1cc(-c2nnnn2-c2ccc(F)cc2)no1,0,0.35623246,6928 -134082,Cc1cc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1F,0,0.600808,1601 -134089,O=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1,0,0.14462808,20141 -134108,O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1,0,0.50269574,3032 -134116,O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl,0,0.2092347,15441 -134122,CCOC(=O)c1nnc2cc(C)nn2c1C,0,0.15665819,19290 -134130,COC(=O)c1sc(SC)nc1N,0,0.2413919,13157 -134140,S=c1nc(-c2cc(Cl)cc(Cl)c2)[nH][nH]1,0,0.43313903,4535 -134141,O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1,0,0.6752334,888 -134142,FC(F)(F)c1nc(SCc2ccc(Cl)cc2Cl)n[nH]1,0,0.33928677,7614 -134147,CCCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1,0,0.36178258,6733 -134168,Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)n(-c2ccccc2)n1,0,0.26560527,11487 -134182,CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1,0,0.32853413,8080 -134212,Cc1cc(Cl)ccc1NNC(N)=S,0,0.35677865,6914 -134234,N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)cc1,0,0.25766727,12015 -134246,O=C(NNc1c(Cl)cccc1Cl)c1ccno1,0,0.2446784,12934 -134288,COc1cc(NC(=S)N2CCOCC2)c(OC)cc1Cl,0,0.14814074,19924 -134312,CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC,0,0.34978735,7172 -134321,CC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1,0,0.2670309,11382 -134322,Cc1ccc(NC(=O)c2cc(-c3ccccc3)n(CCCN3CCOCC3)c2C)cc1,0,0.48738906,3299 -134347,Cc1cc(-c2nc(C)c(C(=O)NNC(=O)NC(C)C)s2)no1,0,0.26725233,11369 -134362,Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1,0,0.46801338,3651 -134376,Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl,0,0.6664204,963 -134383,Cc1oc2ccccc2c1CC(=O)NCCCN(C)C,0,0.26062965,11811 -134405,CC(=O)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.37541574,6246 -134408,CC(=O)Cn1c(=O)oc2ccccc21,0,0.112302296,22121 -134439,CCOC(=O)c1cn2nc(Oc3ccc(C(=O)OC)cc3)ccc2n1,0,0.3568654,6908 -134455,CCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O,0,0.2509405,12482 -134457,O=C(CSc1nnc2n1CCCN2)c1ccc([N+](=O)[O-])cc1,0,0.1605693,18988 -134462,CCOC(=O)CSc1cc(-c2ccccc2)nc2ncnn12,0,0.34492075,7383 -134484,COc1ccccc1-c1cc2nc(C)cc(C)n2n1,0,0.54678696,2324 -134492,CC(=O)c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1,0,0.5071523,2968 -134500,CN(C)c1nc(-c2ccccc2)ns1,0,0.21089622,15332 -134507,CN(C)/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1,0,0.25473705,12200 -134508,Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccn2)n1,0,0.706285,673 -134517,Cc1cc(/C(N)=N/OC(=O)c2cccc(Cl)c2)no1,0,0.37319556,6333 -134523,Cc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1,0,0.29579225,9705 -134529,COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1,0,0.8638467,115 -134548,Cc1csc2c(=O)n(CCO)c(=O)[nH]c12,0,0.17445362,18018 -134569,O=C1NCCN1CCN1C(=O)c2ccccc2NC1c1ccccc1,0,0.322885,8353 -134570,NC(=S)Nc1ccc(Cl)c(Cl)c1,0,0.3643202,6646 -134579,Cc1csc2c(SCC(=O)NNC(=O)C(Cl)Cl)ncnc12,0,0.17775182,17767 -134602,CCc1nc2cc(Cl)c(Cl)cc2nc1CC,0,0.6176861,1412 -134655,Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)n3C)s2)no1,0,0.2356686,13543 -134668,CCOC(=O)c1cc(C#N)c(Nc2ccc(C)cc2)nc1C(F)(F)F,0,0.5906364,1730 -134670,COC(=O)c1cc(C)nc(Sc2ccccc2NC(C)=O)n1,0,0.36641243,6578 -134671,CC(=O)Nc1ccc(Br)c(Cl)c1,0,0.2790454,10640 -134680,O=C(NNC(=O)c1csc(-c2cnccc2C(F)(F)F)n1)c1ccc(C(F)(F)F)cc1,0,0.5823027,1830 -134709,CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F,0,0.58931726,1753 -134728,COC(=O)c1cc(C)nc(Sc2ccccc2N)n1,0,0.39443424,5631 -134729,O=C(Cn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1,0,0.22151321,14535 -134745,Fc1cc2[nH]c(=S)[nH]c2cc1Cl,0,0.44581783,4185 -134763,COc1ccc(/C=C2/N=C(SC)NC2=O)cc1OC,0,0.44572014,4187 -134768,Cc1cccc(Cl)c1NC(=S)NCCc1ccccn1,0,0.33543852,7773 -134779,O=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1,0,0.1878461,17008 -134828,O=C(Nc1ccc(F)cc1)OC1CN2CCC1CC2,0,0.1669208,18529 -134847,COc1ccc(CN2C(=O)CSC2c2ccncc2)cc1,0,0.22385454,14390 -134853,O=C(Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1)c1ccccc1,0,0.12921144,21146 -134879,COc1ccc(-c2nnn(-c3ccc(Cl)cc3Cl)c2N)cc1,0,0.5738218,1936 -134906,Cc1ccc(C(=O)NC2CCCCNC2=O)cc1C,0,0.2120665,15247 -134924,C/C(=N\OCC(=O)O)c1ccc(Cl)cc1,0,0.23839031,13337 -134927,CC(=O)NC(=O)c1cnn(-c2ccccc2)c1N,0,0.30033836,9466 -134949,O=C(Nc1ccc(-c2cnco2)cc1)c1ccccc1,0,0.45180532,4039 -134955,CC(C)(C)C(=O)Nc1ccc(-c2csnn2)cc1,0,0.23288326,13743 -134956,Cc1noc(C)c1-c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1,0,0.40545568,5286 -134960,COc1ccc(NC(=O)NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1,0,0.31203324,8873 -134969,COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2cccc(Cl)c2)cn1,0,0.3155552,8702 -135003,O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)cc1,0,0.18540804,17192 -135006,O=C(NCc1ccccc1)c1ccc2nnsc2c1,0,0.20856012,15489 -135009,CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)c(Cl)c1,0,0.25780776,12001 -135018,CC(=O)COc1ccc(-c2csnn2)cc1,0,0.18605165,17144 -135056,CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1,0,0.5916069,1720 -135063,Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccc(C(F)(F)F)cc1,0,0.39599088,5577 -135074,O=c1cc(C(F)(F)F)[nH]c2ccc(OC(F)(F)F)cc12,0,0.46268687,3775 -135083,COc1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1,0,0.38088632,6062 -135087,CN(C)c1ncnc(N(C)C)c1[N+](=O)[O-],0,0.37524918,6256 -135105,COc1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1,0,0.48256373,3370 -135128,COc1ccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)cc1,0,0.328408,8088 -135149,Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.2086287,15486 -135156,CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N,0,0.35998937,6797 -135185,Cc1nc(/C(N)=N/OC(=O)c2ccccc2Cl)c(C(F)(F)F)o1,0,0.43662733,4438 -135189,O=C(O)CCCC(=O)Nc1ccccc1Oc1ccccc1,0,0.14872673,19884 -135194,O=C(O)c1ccccc1C(=O)NCC(O)c1ccccc1,0,0.09868864,22690 -135245,Cn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1,0,0.17329328,18093 -135256,COc1ccc(CCN=Cc2ccccc2O)cc1OC,0,0.5800666,1862 -135260,O=C(O)/C=C/C(=O)NC1CCCCCCCCCCC1,0,0.20378743,15827 -135295,O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(=O)O)c1,0,0.11825345,21776 -135300,CCCCCCCN=C(C)c1ccccc1O,0,0.5241045,2697 -135301,CC(C)(C)CC(C)(C)NC(=O)/C=C/C(=O)O,0,0.29381174,9807 -135310,O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccccc1,0,0.31972238,8500 -135333,O=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1,0,0.267946,11327 -135336,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)cc1,0,0.35279074,7062 -135357,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)n2)cc1,0,0.3634617,6679 -135360,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1,0,0.123458326,21487 -135371,CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1,0,0.18678124,17091 -135377,CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,0,0.3306847,7985 -135395,Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2C(F)(F)F)nn1C(C)(C)C,0,0.24889909,12636 -135399,Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1,0,0.44600248,4177 -135404,Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1,1,0.474655,3518 -135436,CC/S(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1,0,0.33367118,7852 -135443,Cc1ccc(S(=O)(=O)NC(=O)N(C)C2CCCCC2)cc1,0,0.23069197,13899 -135447,O=C(O)CCCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1,0,0.30021486,9471 -135464,Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1,0,0.19616562,16380 -135490,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F,0,0.23061702,13907 -135500,O=C(O)CCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1,0,0.21678065,14913 -135502,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C)o1,0,0.38968787,5786 -135512,CSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1,0,0.3628631,6694 -135516,O=S(=O)(c1ccccc1C(F)(F)F)N1C=CC(C(F)(F)F)=NCC1,0,0.24033093,13236 -135517,COc1cc(CC(=O)O)ccc1OCc1ccccc1,0,0.24447924,12954 -135532,Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3)nc12,0,0.56382895,2064 -135536,COc1ccccc1NC(=O)Nc1nn(C)c2cccc(N(C)C)c12,0,0.37205565,6381 -135539,CNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(C)c2c1N,1,0.7764824,365 -135542,Cc1[nH]ccc(=O)c1OCC(=O)O,0,0.09197687,22913 -135544,CC(C)NC(=O)NNc1c(Cl)cncc1Cl,0,0.18388735,17290 -135577,CCOC(=O)C1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1,0,0.20193367,15961 -135582,Cc1cc(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c1,0,0.60616916,1541 -135589,Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1,0,0.3099082,8971 -135596,CC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1,0,0.16300727,18809 -135612,O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0,0.4527765,4012 -135632,O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1,0,0.58399,1812 -135638,CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2oc1=O,0,0.37953785,6099 -135646,Cc1ccc(Sc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1,0,0.73724437,536 -135657,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,0,0.19155248,16728 -135662,N#CCC(=O)N/N=C/c1coc2ccccc2c1=O,0,0.3490828,7215 -135754,O=C(Nc1ccc(Cl)cc1)Nc1csc([N+](=O)[O-])c1,0,0.58804643,1766 -135776,NS(=O)(=O)c1ccc(NC(=O)CN2CCCc3ccccc32)cc1,0,0.20690261,15607 -135790,Cc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1,0,0.3974648,5518 -135791,O=C1CNC(=S)N1CCc1ccc(O)c(O)c1,0,0.2853466,10260 -135793,CS(=O)(=O)NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,0,0.21154419,15284 -135812,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.3462304,7321 -135816,CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,0,0.9094106,50 -135824,COC(C[C@H](O)C[C@@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.18566683,17174 -135832,COC(C[C@H](O)[C@@H](C)[C@@H](O)COCc1ccccc1)OC,0,0.22730213,14164 -135835,COC(C[C@H](O)CC(=O)COCc1ccccc1)OC,0,0.15843691,19143 -135836,COC(C[C@H]1O[C@@H]1[C@H](O)COCc1ccccc1)OC,0,0.22197859,14491 -135859,COC(C[C@@H](O)C[C@@H](O)COCc1ccccc1)OC,0,0.20459887,15768 -135871,COC(C[C@@H](O)CC(=O)COCc1ccccc1)OC,0,0.15843691,19144 -135879,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1,0,0.13179107,21013 -135922,O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccccc2)=NO1,0,0.7034511,685 -135924,O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.6674665,949 -135933,Clc1cccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)c1,0,0.34365547,7422 -135945,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc(C)c(C)cc54)C3N2C)cc1,0,0.37692055,6188 -136037,CCCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.09327263,22875 -136076,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1,0,0.112953596,22071 -136087,COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,0,0.55754894,2152 -136125,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC,0,0.68054384,848 -136130,CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12,0,0.4131501,5070 -136138,CCN(CC)CCC(c1cc(OC)c(OC)c(OC)c1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12,0,0.45897996,3871 -136155,CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(O)cc(OC)cc1OC,0,0.43116087,4588 -136187,COc1ccc(C2/C=C\CN(CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.28668696,10188 -136189,C=CC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1,0,0.28949863,10021 -136206,COc1ccc(Br)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1,0,0.44323036,4240 -136211,Cc1ccc(F)c(C2C3C=CCC(c4cccc(-c5ccc(N(C)C)cc5)c4)C3C(=O)N2Cc2ccccc2)c1,0,0.27158776,11088 -136228,Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.4051471,5298 -136251,CCCCCC/C=C/c1ccc(OC)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1,0,0.2562,12109 -136267,CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12,0,0.39908683,5472 -136274,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc(N(C)C)cc1,0,0.4117501,5107 -136288,Cc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1,0,0.24788585,12708 -136298,CC(C)CN1CCC(=O)N(CCSc2ccc(Br)cc2)CC1,0,0.14246438,20277 -136302,COc1cc(O)c(C(CCN2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1,0,0.34769627,7278 -136305,CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC,0,0.57052004,1977 -136320,COc1ccc(C2CC(=O)Oc3c(C(CCN4CCOCC4)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c32)cc1,0,0.40172595,5391 -136330,Cc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1,0,0.40391058,5328 -136359,COc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1,0,0.6856995,810 -136370,COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br,0,0.20357674,15838 -136391,O=S1(=O)[C@H]2C[C@@H]3C=C[C@]2(CN1Cc1ccc(C(F)(F)F)cc1)O3,0,0.1846963,17244 -136392,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)cc1Cl,0,0.6993368,725 -136398,COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1Br,0,0.1556996,19366 -136400,CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c3c(=O)cc(-c4cccc(Cl)c4)oc23)cc1,0,0.63488585,1244 -136405,C=C1CCN([C@H](C(=O)OCc2ccc(C)cc2)C(C)C)S(=O)(=O)c2ccccc21,0,0.20437476,15785 -136413,CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1,0,0.37575752,6232 -136419,CCc1ccc(S(=O)(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.63292325,1264 -136430,Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1,0,0.1551777,19407 -136432,Cc1ccccc1COCCN1CCN(S(=O)(=O)c2ccccc2)CCC1=O,0,0.16147923,18932 -136440,O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21,0,0.29115883,9943 -136452,COC(=O)C(NS(=O)(=O)c1ccccc1Br)C(C)C,0,0.17635076,17881 -136475,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1,0,0.19598606,16396 -136489,CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OC(C)(C)C,0,0.22863826,14050 -136491,CCCNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)[C@]1(OC)C3NC3CN21,0,0.3425449,7470 -136520,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,0.25295144,12335 -136524,CCCCCCCC/C=C\CCCCCCCC(=O)O,0,0.4042624,5318 -136539,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1,0,0.30438632,9259 -136547,CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1,0,0.24783745,12710 -136562,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1,0,0.26767573,11343 -136564,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1,0,0.27201825,11063 -136570,COc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@H](C)c2ccccc2)cc1,0,0.37906936,6118 -136583,Cc1cc(=O)[nH]c(=S)[nH]1,0,0.26456124,11559 -136585,Nc1nccs1,0,0.31271163,8839 -136590,NC(=O)c1ccccc1O,0,0.40806276,5208 -136607,CC(=O)NO,0,0.35201243,7088 -136613,O=[N+]([O-])OC1CO[C@H]2C(O[N+](=O)[O-])COC12,0,0.377286,6175 -136617,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.35685354,6909 -136618,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C,0,0.44115797,4306 -136620,C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@]2(C)C1CC[C@]2(O)C(=O)CO,0,0.38623112,5904 -136624,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0,0.24594294,12848 -136626,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0,0.1879605,16994 -136627,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0,0.1879605,16995 -136639,Nc1ncnc2nc[nH]c12,0,0.3128778,8832 -136643,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0.21073829,15346 -136651,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0,0.5604478,2107 -136660,CC(=O)NCCCCCC(=O)O,0,0.15884165,19105 -136665,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,0,0.5263124,2662 -136675,O=C1C(O)=C(O)C(=O)C(O)=C1O,0,0.43036795,4607 -136689,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,0,0.23154634,13838 -136701,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,0,0.34344795,7430 -136703,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0,0.23612551,13501 -136709,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,0,0.2570994,12056 -136726,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)[C@@H](O)C(O)C1O,0,0.29736367,9634 -136740,CCCc1cc(C(N)=S)ccn1,0,0.38886347,5807 -136764,CC1CCC(C(C)C)C(=O)C1,0,0.25144196,12446 -136770,CN1CC(=O)N=C1N,0,0.19188514,16710 -136777,Cc1cccc(C(=O)O)c1O,0,0.1271504,21273 -136807,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0,0.16362152,18767 -136811,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0,0.43253776,4551 -136815,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0,0.12706995,21277 -136837,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0,0.24596342,12846 -136845,CC(C)NCC(O)COc1ccccc1-n1cccc1,0,0.34981894,7170 -136878,c1ccc2ccccc2c1,0,0.39986652,5446 -136887,NCCNCCNCCNCCN,0,0.3492095,7205 -136888,CCCOC(=O)c1ccc(O)cc1,0,0.23246999,13773 -136894,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,0,0.5720354,1950 -136895,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,0,0.5720354,1951 -136926,Nc1ccc([As](=O)(O)O)cc1,0,0.34591183,7332 -136930,CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1,0,0.14985326,19805 -136936,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.26818317,11311 -136983,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0,0.28458548,10322 -136988,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4C(C2)NCCC341,0,0.31616122,8669 -136991,CC(C[N+](C)(C)C)OC(N)=O,0,0.2383577,13341 -137014,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0,0.10757755,22331 -137030,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1,0,0.3175386,8602 -137033,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0,0.33851203,7640 -137044,C[Si](C)(C)O[Si](C)(C)C,0,0.4194824,4882 -137048,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0,0.3156029,8696 -137063,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0,0.35071713,7136 -137065,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,0,0.27476016,10883 -137067,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.36374643,6666 -137071,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0,0.3024216,9368 -137102,COc1ccccc1OC(=O)Oc1ccccc1OC,0,0.39069116,5746 -137124,CC1NCCOC1c1ccccc1,0,0.2368077,13447 -137130,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,0,0.1605094,18993 -137134,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,1,0.7940242,292 -137179,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,0,0.10065254,22617 -137217,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0,0.16570672,18618 -137221,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,1,0.9072798,58 -137231,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.31594068,8678 -137240,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0,0.50799876,2954 -137252,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,0,0.30096686,9440 -137297,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0,0.29438853,9776 -137326,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,0,0.07793442,23286 -137343,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.1848204,17232 -137365,OC(O)C(Cl)(Cl)Cl,0,0.591875,1714 -137369,CC(C)(C)c1ccc(O)cc1,0,0.37190312,6388 -137370,NNc1ccccc1,0,0.32201982,8393 -137386,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0,0.28944308,10023 -137389,CCC1(c2ccccc2)CCC(=O)NC1=O,0,0.32726958,8145 -137411,NCCC(O)(P(=O)(O)O)P(=O)(O)O,0,0.23364279,13693 -137414,C[Se]CCC(N)C(=O)O,0,0.2546041,12213 -137418,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,0,0.25321832,12321 -137436,CC(C)[C@@H](N)C(=O)O,0,0.26000318,11859 -137437,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,0,0.38365296,5982 -137438,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,0,0.38365296,5983 -137448,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,0,0.5168685,2815 -137453,O=C(O)CNC(=O)c1ccccc1,0,0.11296513,22070 -137476,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0,0.1013936,22591 -137487,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0.09213023,22907 -137496,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,0,0.22243477,14474 -137505,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,0,0.20171203,15972 -137529,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,0,0.70769376,664 -137537,O=C(CCl)c1ccc(Oc2ccc(C(=O)CCl)cc2)cc1,0,0.9171925,37 -137542,CC(Cc1ccccc1)NCc1ccccc1Cl,0,0.3192853,8522 -137577,COC(=O)CC[C@H](N)C(=O)O,0,0.17983626,17606 -137618,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0,0.77468413,374 -137619,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,0,0.77468413,375 -137626,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0.21463504,15089 -137627,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,0,0.208926,15465 -137645,CCc1ncnc2cc(OC)c(OC)cc12,0,0.4333426,4530 -137649,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,1,0.440149,4331 -137652,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,0,0.37304753,6336 -137654,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,0,0.23043287,13923 -137675,CCN1CCCC1=O,0,0.2220619,14488 -137686,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.33961976,7594 -137693,Cc1ccccn1,0,0.3375425,7684 -137708,COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0,0.49170655,3224 -137711,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.33210656,7931 -137720,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.46108887,3817 -137723,CC(C)COC(=O)c1ccc(N)cc1,0,0.24685596,12784 -137741,CCC(O)c1ccccc1,0,0.2458985,12853 -137759,CCN(CC)C(=O)c1cccnc1,0,0.21617846,14971 -137760,CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1,0.87431616,95 -137762,COc1cc(O)cc(O)c1,0,0.30169508,9408 -137780,O=C(OCc1ccccc1)c1cccnc1,0,0.18910062,16921 -137800,Cc1ccc(Cl)c(O)c1,0,0.3148396,8738 -137806,C[C@H](O)CN(C)C,0,0.30845067,9041 -137814,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0,0.2515037,12439 -137820,Nc1ccc2cc3ccc(N)cc3nc2c1,0,0.70200527,701 -137825,Cc1cn([C@H]2CC(F)[C@@H](CO)O2)c(=O)[nH]c1=O,0,0.2298279,13971 -137833,Oc1cc(O)cc(O)c1,0,0.2927408,9854 -137835,CC(=O)NC1[C@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0,0.23528261,13584 -137845,OC[C@@H](O)C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,0,0.22562191,14270 -137853,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,0,0.20383446,15824 -137869,Cc1nc2ccc(Cl)cc2nc(C)/c1=N\O,0,0.5454223,2343 -137876,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1,0,0.16684154,18535 -137887,CCCCn1c(N)c(Sc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.35362163,7034 -137889,Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,0,0.22898053,14022 -137899,Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C,0,0.35397217,7017 -137925,COC(=O)c1ccc2c(=O)[nH]c(CN3c4ccccc4CC3C)nc2c1,0,0.40497747,5301 -137932,CN(C(=O)COC(=O)COc1ccc(Cl)cc1)C1CCCCC1,0,0.26335698,11645 -137937,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.40533918,5291 -137975,COCC(C)n1c(C)cc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1C,0,0.17793143,17752 -138004,Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,0,0.72176737,594 -138006,CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C,0,0.43482268,4484 -138020,COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1,0,0.26597837,11457 -138022,CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)O,0,0.18008381,17588 -138033,O=C(O)C1CCCN1C(=O)c1cccs1,0,0.13653506,20667 -138066,COc1ccc(-n2cnnc2SCCC#N)cc1,0,0.11241217,22109 -138089,CCC1(CC)NC(=O)NC1=O,0,0.17588793,17919 -138103,Cc1ccccc1-n1c(C)nnc1SCc1nc2ccccc2s1,0,0.1137428,22025 -138109,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1,0,0.21596728,14989 -138119,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccn3C)CC2)cc1,0,0.20319094,15862 -138132,Cc1c(N(C)C(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C,0,0.32653785,8188 -138155,Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)no1,0,0.20719443,15585 -138164,COc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl,0,0.22431876,14356 -138168,NC(=O)CCS(=O)(=O)CCN1CCCCC1,0,0.17899658,17667 -138204,CNCCCc1[nH]nc(N)c1C#N,0,0.30449584,9253 -138205,CCOC(=O)c1cnn(-c2nc(CC)nc3sc4c(c23)CCC4)c1N,0,0.504607,3003 -138219,O=C(COc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.16365156,18759 -138355,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2cccs2)cc1,0,0.15886943,19102 -138364,N#Cc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.14351632,20209 -138366,O=C(Nc1ccccc1)C1CC2CCCC(C1)C2=O,0,0.2119646,15254 -138373,Cc1ccc(C(C)C)c(OCC(=O)OCc2c(C)noc2C)c1,0,0.3440068,7414 -138380,CCCc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,0,0.054745294,23567 -138401,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nncs1,0,0.21186581,15262 -138417,Cc1cccc(C)c1OCCOCCN1CCN(C)CC1,0,0.19556476,16425 -138424,NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1,0,0.21933942,14722 -138458,CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21,0,0.21717413,14881 -138460,CC(C)(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,0,0.37640843,6207 -138482,CC(C)(CNC(=O)c1cc2ccccc2o1)N1CCOCC1,0,0.224682,14328 -138486,CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.22962135,13982 -138495,CCS(=O)(=O)c1ccc2oc(Nc3ccccc3C)nc2c1,0,0.44910464,4098 -138528,COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2,0,0.6456753,1146 -138554,O=C(CCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19344713,16596 -138607,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.3448572,7385 -138628,O=C(Cn1cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.31073496,8930 -138629,O=C(Nc1scc(-c2ccc(F)cc2)c1C(=O)O)c1ccco1,0,0.20830825,15504 -138638,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.18890406,16930 -138644,O=C(OCC(=O)N1CCCC1)c1cncc(Br)c1,0,0.10339141,22514 -138664,COc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2,0,0.29154307,9917 -138666,O=C(O)CNC(=O)c1ccc(OC(F)F)cc1,0,0.092310905,22902 -138706,COCCNC(=O)COc1cccc(Oc2ccccc2)c1,0,0.25018466,12546 -138714,Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,0,0.19195104,16705 -138720,Cc1cc(C)c2nc(N)sc2c1,0,0.24251401,13080 -138739,O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(F)cc1,0,0.30827832,9049 -138762,CN(c1ccc(OCC(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1,0,0.14445868,20151 -138767,Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.44763762,4135 -138796,Cc1ccccc1NC1C=CS(=O)(=O)C1,0,0.18484034,17229 -138813,CCOc1cc(C(=O)OCC(=O)NCc2ccco2)cc(OCC)c1OCC,0,0.27146614,11101 -138825,CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.3427653,7458 -138878,CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0,0.22073343,14597 -138904,O=C(c1ccccc1)c1nnc(-c2ccncc2)o1,0,0.2116867,15273 -138937,COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1,0,0.30176935,9405 -138967,O=C(COC(=O)c1cccs1)NCc1ccco1,0,0.16511445,18651 -139003,NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.11431457,21983 -139016,CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.40721107,5229 -139046,CC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O,0,0.09635657,22770 -139059,NC1=NC(=Nc2ccccc2)c2ccccc21,0,0.44251546,4268 -139072,CCCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CC,0,0.10162949,22585 -139099,COc1ccc(N2CC(O)=C(c3nc4ccccc4s3)C2=N)cc1,0,0.6721967,909 -139111,CCOC(=O)NC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.2065475,15639 -139113,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F,0,0.18135904,17479 -139130,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1,0,0.5564152,2169 -139149,COc1ccc(OC)c(C(=O)COC(=O)c2ccccc2O)c1,0,0.31962523,8505 -139163,O=C(NCCCN1CCCC1=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.21564838,15008 -139222,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1,0,0.122423485,21538 -139272,COc1ccc(NC(=O)COC(=O)c2cnccn2)cc1Cl,0,0.19123407,16756 -139284,CC(Sc1ccc(Br)cc1)C(N)=O,0,0.30290356,9332 -139292,Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.19901547,16154 -139326,Cc1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1,0,0.26261804,11698 -139341,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(F)cc2)n2ncnc2N1,0,0.39553693,5600 -139358,CCOc1ncccc1C(=O)OCC(=O)NCCc1ccc(OC)cc1,0,0.19379714,16563 -139406,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.2235243,14418 -139470,Nc1cc(=O)[nH]c(SCC(=O)NCC2CCCO2)n1,0,0.07967817,23242 -139484,O=C(Cc1cccs1)Nc1nc2ccccc2s1,0,0.29866758,9562 -139489,CCCCCN(C(=O)NC(=O)Nc1nncs1)S(C)(=O)=O,0,0.18000591,17593 -139492,COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCC2)cc1,0,0.38413614,5962 -139509,Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.23066297,13904 -139570,O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.09267641,22887 -139581,CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.26739368,11360 -139583,COc1cccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)c1,0,0.3676143,6535 -139620,Cc1ccsc1C(=O)N1CC(=O)Nc2ccccc21,0,0.4135825,5056 -139621,CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.19489984,16475 -139624,COC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.10374177,22499 -139645,COc1cc(CC(=O)Nc2nccs2)cc(OC)c1OC,0,0.4156083,4996 -139664,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccs1,0,0.15684022,19271 -139692,O=C(O)CCN1C(=O)NC2(CCCC2)C1=O,0,0.12354006,21481 -139707,CC(C)(C)NC(=O)NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.104125865,22477 -139718,OC(Cn1cncn1)c1ccc(Cl)cc1,0,0.20656508,15635 -139766,c1ccc(C2=NCCCN2)cc1,0,0.27638784,10792 -139778,CCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1OCCOC,0,0.25269973,12352 -139783,O=c1cc(CSc2ccc(Cl)cc2)nc2nc[nH]n12,0,0.27145943,11102 -139792,CCNC(=O)NC(=O)C(C)Oc1ccc(C(=O)OC)cc1,0,0.07239595,23389 -139804,CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1,0,0.084944375,23112 -139808,COc1ccc(-c2nnc(SC(C)C#N)o2)cc1,0,0.2063221,15654 -139846,COc1ccc(O)c(C(=O)c2cnc3onc(C(C)C)c3c2)c1,0,0.57013506,1982 -139884,COC(=O)c1ccc(C)c(NC(=O)Cc2coc3cc(OC)ccc23)c1,0,0.31579185,8687 -139887,COc1ccccc1NC(=O)NCC(=O)Nc1ccc(F)c(F)c1,0,0.17046678,18280 -139937,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccc(F)cc1,0,0.08353867,23158 -139946,Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1=O,0,0.19100186,16775 -139969,OCc1nc2ccccc2n1CC(O)COc1ccccc1,0,0.24867879,12652 -139970,COc1cccc(C(=O)N2CCCc3ccccc32)c1,0,0.35512573,6966 -140063,O=S(=O)(c1ccc2nc(COc3ccc(Cl)cc3Cl)[nH]c2c1)N1CCOCC1,0,0.51077634,2911 -140067,COCCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(Cl)ccc2c1=O,0,0.21293947,15199 -140084,Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(OC(F)F)cc1,0,0.33008918,8012 -140091,C/C(N)=C(/C#N)C(=O)CSc1ncnc2ccccc12,0,0.28561577,10243 -140107,NC(=O)C1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.30141228,9417 -140169,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.07602631,23325 -140205,CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1,0,0.25704193,12062 -140216,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1,0,0.23893069,13309 -140281,O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1F,0,0.27760273,10724 -140300,COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC,0,0.11858436,21756 -140343,COc1ccc(C(=O)NCC(=O)OC2CCCCC2=O)cc1,0,0.12853651,21182 -140381,CCCCN(C(=O)NC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O,0,0.18205221,17431 -140386,CCCCOc1ccc(C(=O)O)cc1,0,0.1689147,18396 -140402,CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O,0,0.4513054,4052 -140414,CC1(c2ccccc2)NC(=O)N(CCOc2ccccc2)C1=O,0,0.31583688,8684 -140418,CCCCN(C(=O)NC(=O)Nc1ccccc1OC)S(C)(=O)=O,0,0.14529039,20105 -140470,Cc1noc(C)c1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N,0,0.19284493,16646 -140495,CCCCCN(C(=O)NC(=O)Nn1cnnc1)S(C)(=O)=O,0,0.22191477,14499 -140497,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(N)cc(N)n1,0,0.38685098,5877 -140502,CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1N,0,0.5161642,2823 -140509,COc1cc(OC)c(NC2=NCCCCC2)cc1Cl,0,0.3995796,5454 -140536,CCOC(=O)c1cc(-c2cc3ccccc3o2)n[nH]1,0,0.37500077,6268 -140584,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1,1,0.91311276,43 -140598,CC(=O)N=c1sc2cc(C)ccc2n1C,0,0.4121727,5094 -140612,Cc1sc2ncnc(SCC(=O)N3CCCC3=O)c2c1C,0,0.19493473,16471 -140617,O=C(CSc1nnc(NC2CCCCC2)s1)NC1CCS(=O)(=O)C1,0,0.1132802,22052 -140625,Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,0,0.36395413,6660 -140635,Cc1nn(CCO)c(C)c1Oc1ccccc1O,0,0.39620104,5569 -140657,CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21,0,0.5026274,3034 -140690,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(N)=O,0,0.15076894,19736 -140723,CCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,0,0.5520618,2227 -140795,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.07275167,23381 -140816,Clc1ccc(Oc2cccc(/C=N/n3cnnc3)c2)cc1,0,0.30378476,9284 -140852,Cc1ccc(-c2nn3c(=O)c(C)nnc3s2)cc1,0,0.36986116,6460 -140860,Cc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1,0,0.38121092,6046 -140918,O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1,0,0.121387884,21600 -140936,COc1cc(NC(=O)CSc2nc(C)cs2)cc(OC)c1,0,0.2424015,13089 -140971,Cc1cccn2c(=O)c(C=Nc3ccccc3)c(NCCO)nc12,0,0.3729353,6346 -141001,O=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1,0,0.09828462,22710 -141004,COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC2CCCO2)c1,0,0.17416658,18042 -141072,CCCn1c(N)c(N(C)C)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O,0,0.21408969,15123 -141076,Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1,0,0.4495073,4092 -141135,CC(C)CCNC(=O)NC(=O)COc1ncnc2sccc12,0,0.21619637,14969 -141143,CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,0,0.16419794,18724 -141156,O=C(CN1C(=O)CCC1=O)Nc1ccc(Br)cc1,0,0.116261385,21884 -141158,CC1=CC(C)(C)Nc2ccc(C)cc21,0,0.5098056,2925 -141159,O=C1c2ccccc2C(=O)N1CCSc1nncs1,0,0.15558958,19380 -141182,COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1,0,0.18592727,17152 -141200,N#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1,0,0.122457996,21531 -141217,COc1cc(OC)cc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.43234596,4557 -141245,COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F,0,0.27137896,11109 -141269,COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.39574102,5591 -141280,CNS(=O)(=O)c1cccc(C(=O)OC2CCCCC2=O)c1,0,0.0841897,23137 -141293,O=S(=O)(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1,0,0.27361265,10951 -141337,CC1Cc2ccccc2N1C(=O)CN1CCc2ccccc2C1,0,0.25641719,12097 -141345,CCc1nc2ccccc2n1CC(=O)N(C(C)CC)C1CCS(=O)(=O)C1,0,0.18429193,17274 -141433,O=C(NO)C1CC2C=CC1C2,0,0.17962478,17617 -141454,OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1,0,0.2569691,12064 -141508,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccs1,0,0.14454529,20145 -141525,N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)s2)cc1,0,0.10360962,22506 -141530,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC(C)C2)n1,0,0.17225945,18159 -141540,COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,0,0.24805632,12699 -141610,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1,0,0.33568364,7762 -141649,Cc1c(NC(=O)C(C)N2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C,0,0.08521862,23107 -141669,CCc1nnc(NC2=NCCC2)s1,0,0.17488879,17988 -141749,Cc1n[nH]c(C)c1-c1nc2ccccc2[nH]1,0,0.57160735,1961 -141751,CC(OC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2,0,0.10700834,22356 -141754,NC(=O)CSc1nnc2sc3ccccc3n12,0,0.10419254,22475 -141831,CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCCC1)n2CC,0,0.1182575,21775 -141849,Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2-c2ccccc2)n1,0,0.1988071,16174 -141860,Cc1cccn2c(N)c(-c3ccccc3)nc12,0,0.5557701,2172 -141861,CC(=O)c1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,0,0.11052507,22200 -141867,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1,0,0.1486784,19889 -141894,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2-c2ccccc2)c1C,0,0.25499162,12182 -141921,COCC(C)NC(=O)COc1ccc(Cl)cc1Cl,0,0.24110547,13178 -141926,CSc1ncccc1C(=O)OCC(=O)N(CC(C)C)C1CCS(=O)(=O)C1,0,0.13263837,20945 -141945,CCOC(=O)CSc1nnc(N)s1,0,0.07468798,23347 -141993,c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3,0,0.44830644,4122 -142036,CN(C(=O)CSc1nnnn1-c1ccccc1)C1CCCCC1,0,0.14836273,19907 -142037,O/N=C(\COc1ccccc1O)c1ccccc1,0,0.54580367,2336 -142061,CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.117839135,21802 -142073,O=C(O)c1cnc2ccccc2n1,0,0.12635832,21310 -142099,CCN(CC(=O)NC(C)C)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1,0,0.20931925,15437 -142100,c1ccc(OCCSc2nnnn2-c2ccccc2)cc1,0,0.23432429,13645 -142149,CC(C)P(=O)(Cc1cccc(C#N)c1)C(C)C,0,0.2381656,13353 -142231,Cc1ccc(C2NC(=O)c3ccccc3N2)s1,1,0.64411736,1158 -142259,CC(N=c1ccccn1C(=O)Nc1ccc(Cl)cc1)c1ccco1,0,0.14424078,20166 -142272,COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1OC,0,0.6824101,836 -142307,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl,0,0.35456073,6992 -142323,CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C,0,0.15202926,19644 -142373,CC(NC(=O)CN1CCC(C(N)=O)CC1)c1ccccc1,0,0.15912396,19081 -142384,O=C(Cn1c(=O)oc2ccccc21)c1ccccc1,0,0.1422823,20291 -142394,CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.11900543,21730 -142457,CCOC(=O)c1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c(C)nc1C,0,0.46609923,3694 -142461,Cn1c(=NC(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21,0,0.1778436,17759 -142486,CC(C)(C)NC(=O)CSc1nncn1-c1ccccc1,0,0.09821189,22712 -142512,COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1,0,0.5779249,1889 -142526,CC(C)c1ccc(-c2nn[nH]n2)cc1,0,0.12148034,21590 -142562,CCCn1c(=O)c2ccccc2n2c(SCC(=O)/C(C#N)=C(\C)N)nnc12,0,0.18565981,17176 -142575,CC(=O)NCCC(=O)Nc1ccc(C)c(F)c1,0,0.17291804,18121 -142588,CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.15411517,19492 -142647,COc1ccc(C(C)=O)cc1COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.3199958,8493 -142654,COc1ccc(C(=O)NCCNC(C)=O)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.24956825,12597 -142694,C=CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1,0,0.06245079,23500 -142721,COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N,0,0.4057946,5279 -142727,CNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl,0,0.09275426,22885 -142732,O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.32183573,8403 -142752,CC(C(=O)N=c1sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O,0,0.2565613,12092 -142763,NC1=NC(c2ccc(Cl)cc2)n2c(nc3ccccc32)N1,0,0.62381077,1343 -142768,Cc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1,0,0.28721997,10154 -142794,Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1cscn1,0,0.52773136,2641 -142799,Cc1cccc2nc(C(F)(F)F)nc(=O)n12,0,0.27229673,11046 -142801,O=C(OCC(=O)c1ccccc1Br)c1ccccn1,0,0.17864674,17698 -142835,CCc1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1,0,0.112399,22111 -142869,COc1ccccc1NC(=O)Nn1cnnc1,0,0.20779295,15540 -142898,COc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC,0,0.190411,16826 -142908,COc1ccc(C(C#N)N2CCCCC2)cc1OC,0,0.2556543,12149 -142935,O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1,0,0.18745045,17045 -142953,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)CC2)cc1,0,0.04837258,23593 -142958,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1CCOc1ccccc1,0,0.2748588,10876 -142970,O=C(O)CCCNS(=O)(=O)c1cccs1,0,0.17867425,17695 -143014,CCC(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.3058437,9178 -143018,CN(C)CCCNc1oc(-c2ccccc2)nc1C#N,0,0.23813088,13354 -143087,CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NC2=NCCS2)C(C)C)c1,0,0.11499006,21954 -143093,Cc1ccsc1C(=O)OCC(=O)NCC1CCCO1,0,0.14918485,19852 -143096,COc1cc(CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC,0,0.34527957,7368 -143129,C/C(N)=C(/C#N)C(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O,0,0.16778107,18469 -143161,CCOC(=O)NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1,0,0.19603013,16394 -143179,CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc2C1,0,0.3567199,6917 -143180,Cc1ccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)cc1,0,0.16306815,18805 -143187,Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1,0,0.47113565,3578 -143214,CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C,0,0.21795382,14832 -143217,COc1cc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)ccc1O,0,0.68378633,829 -143218,CC(C)CCNC(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12,0,0.12129823,21606 -143225,Cc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,0,0.21339025,15167 -143231,CCOCCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(OC)cc1,0,0.12672335,21295 -143252,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1,0,0.27643073,10787 -143256,CC(=O)N1CCCc2cc(S(=O)(=O)NC(C(=O)NCc3ccc(C)cc3)C(C)C)ccc21,0,0.22244602,14472 -143257,CCCCN(Cc1ccccc1)C(=O)c1cnc2n(c1=O)CCS2,0,0.14934167,19840 -143259,CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O,0,0.29118434,9940 -143268,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1,0,0.323054,8342 -143270,COC(=O)c1c[nH]n2c(=O)cc(C)nc12,0,0.22095276,14575 -143295,O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1,0,0.2867994,10181 -143323,Cc1ccc(CNC(=O)CNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.25353816,12297 -143348,COc1cccc(C2C=C(c3cccs3)Nc3ncnn32)c1OC,0,0.7008552,711 -143387,COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1,0,0.13826561,20555 -143418,CN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC(=O)NC,0,0.14982757,19807 -143425,COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1,0,0.37865227,6125 -143454,CC(C)c1nnc(NC(=O)CCCC(=O)O)s1,0,0.11471661,21965 -143459,Nc1nnc(N2CCCCC2)s1,0,0.18629938,17123 -143464,COc1ccc(S(=O)(=O)N2CCCN(Cc3cccc(F)c3)CC2)cc1,0,0.3721728,6373 -143467,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C,0,0.34260622,7469 -143470,CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1,0,0.32357088,8324 -143494,Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)n[nH]1,0,0.33477402,7802 -143505,CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C,0,0.15511857,19413 -143532,CCOC(=O)CNC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21,0,0.081302196,23213 -143548,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccccn2)o1,0,0.1467016,20016 -143567,O=C(O)Cn1cc2c(n1)CCCC2,0,0.12651585,21305 -143581,C=CCOc1ccc(C2N3CC4(C)CN2CC(CCC)(C3)C4=O)cc1,0,0.2607369,11803 -143612,CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3C)oc2C)CC1,0,0.1332954,20902 -143617,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)cc(OC)c1OC,0,0.4458502,4183 -143628,CCN(C(=O)COc1cc(=O)n(CC)c2ccccc12)c1cccc(Cl)c1,0,0.27620247,10805 -143634,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2ccco2)CC1,0,0.23327251,13719 -143642,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.39326313,5668 -143648,CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1,0,0.19064802,16808 -143652,COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F,0,0.27826488,10688 -143658,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O,0,0.19360763,16579 -143663,C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C,0,0.3071979,9096 -143664,Cc1ccc(NC(=O)c2cc(C)on2)cc1,0,0.33496374,7793 -143683,O=C(C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC1,0,0.16645105,18562 -143697,CCN(CC)CCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12,0,0.13473244,20802 -143699,O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1F,0,0.23667648,13454 -143700,O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)n1)c1ccc(Br)o1,0,0.32647073,8194 -143708,CC1Cc2nc(SCC(=O)N3CCc4ccccc43)n(C)c(=O)c2S1,0,0.08832947,23021 -143744,COC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.31775218,8589 -143749,CCOCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OCC,0,0.16101371,18961 -143762,CCOC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1=O,0,0.18907176,16923 -143769,COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1,0,0.440778,4317 -143781,Cc1ccc(C2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1,0,0.7136676,634 -143782,Cc1ccccc1-c1noc(N)c1C#N,1,0.42318895,4790 -143785,COc1ccc(OC)c(C2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1,0,0.44866133,4108 -143811,Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1,0,0.234805,13620 -143813,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.30711576,9104 -143835,O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1Cl,0,0.4082522,5201 -143853,COc1ccc(C2N(C(=O)CN3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.18662578,17100 -143860,COc1ccc(CNC(=O)C2CC(c3cccc(OC)c3)=NO2)cc1,0,0.43130642,4582 -143915,C#CC(C)(C)NC(=O)c1ccccc1OC,0,0.32935253,8047 -143947,CCOC(=O)c1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1C,0,0.23821636,13349 -143963,CSC1=NCCN1C(=O)c1c(F)cccc1Cl,0,0.21954048,14703 -144000,CCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1,0,0.19212396,16694 -144011,COc1ccccc1OC(C)C(=O)O,0,0.21024658,15384 -144038,CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCCN2CCOCC2)c1,0,0.23357485,13697 -144057,COc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1,0,0.27112016,11132 -144061,CCCN(CCC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C,0,0.1891457,16915 -144113,Cc1nc2sc(C(c3cccc(F)c3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.34523806,7372 -144147,CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,0,0.3095137,8995 -144160,CCOC(=O)c1c(C)c(C(=O)NCCCOC(C)C)c(C)n1C,0,0.14362568,20201 -144181,Cc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)c(C)c1,0,0.34838548,7247 -144182,COc1ccc(CNC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1,0,0.42971757,4628 -144199,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C,0,0.25469294,12205 -144226,COc1cc(NC(=O)c2cc(C)on2)cc(OC)c1OC,0,0.44167116,4292 -144231,CCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1,0,0.4667236,3681 -144238,COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2C)c1C#N,0,0.4273808,4688 -144240,COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1,0,0.25215882,12391 -144243,CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.1481158,19927 -144246,CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CCC#N)ccc21,0,0.19573812,16415 -144297,COC(=O)c1ccccc1NC(=O)C1CCCCC1C(=O)O,0,0.16364981,18760 -144316,O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2,0,0.39063564,5751 -144335,CC(C)(C)NS(=O)(=O)c1cccc2nsnc12,0,0.1524895,19607 -144347,Cc1cccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)c1,0,0.30339375,9306 -144377,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.23849274,13331 -144382,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1,0,0.23743476,13402 -144403,CC1CCCC(C)N1C(=O)C1CC(c2ccc(F)cc2)=NO1,0,0.29009852,9987 -144412,COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(N)cc(=O)[nH]1,0,0.0914976,22926 -144420,Cc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl,0,0.20547357,15705 -144428,CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1,0,0.3521256,7080 -144429,CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1,0,0.22795294,14107 -144436,O=C(C1CCCO1)N(c1cccc(Cl)c1)C1C=CS(=O)(=O)C1,0,0.14047676,20410 -144437,Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)o1,0,0.42939064,4632 -144450,Cn1[nH]c(=O)c2ccccc2c1=O,0,0.25184992,12415 -144463,Cc1nnc(SCC(C)C)[nH]c1=O,0,0.116863765,21856 -144465,CCC1(C)COC2(OC1)C(=O)Nc1ccccc12,0,0.22405168,14375 -144467,COCCCn1c(=O)c2ccccc2c2ccccc2c1=O,0,0.41661432,4961 -144473,CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC,0,0.09991733,22639 -144489,COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.16415583,18727 -144511,CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1C,0,0.45535251,3942 -144529,Cc1ccccc1NC(=O)Nc1cccs1,0,0.2312093,13866 -144556,Cc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1,0,0.05588721,23559 -144587,CN1c2cccc3cccc(c23)N(C)C1(C)C,0,0.5461972,2332 -144596,CC(=O)c1cccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c1,0,0.25221384,12385 -144627,CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OCC,0,0.34723094,7293 -144636,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,0,0.25567794,12146 -144650,O=c1c2ccccc2[nH]c(=S)n1C1CCCCC1,0,0.23616515,13498 -144651,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)CC(C)C)cc12,0,0.1262837,21315 -144661,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O,0,0.18147598,17468 -144662,COc1ccc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)c1,0,0.3968806,5542 -144678,CCOc1ccc(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)cc1OCC,0,0.1248374,21410 -144686,Cc1ccccc1Cc1c(C)nc2ncnn2c1C,0,0.4337073,4514 -144692,O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.3349811,7791 -144693,O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.3349811,7792 -144709,Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCOCC2)cc1,0,0.1323909,20963 -144719,COc1ccccc1C1N(c2ccc(Cl)cc2)C(=O)C2CCCN21,0,0.41607508,4975 -144721,Cc1cc(C(=O)NCc2ccccc2)no1,0,0.1868239,17083 -144732,Cc1ccc(-c2ccc(=O)[nH]n2)cc1,0,0.31260967,8843 -144746,CC(C)CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0,0.12937835,21139 -144758,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1,0,0.47632933,3487 -144767,CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0.31779587,8586 -144770,COC(=O)NCc1ccc(CNC(=O)OC)cc1,0,0.227727,14129 -144797,CCN(c1ccccc1)S(=O)(=O)c1cnc[nH]1,0,0.22766203,14139 -144819,CCCN(CCC)C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OC)cc1,0,0.21818571,14815 -144831,CCn1cc(C2=NOC(C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c(C)n1,0,0.5530453,2213 -144833,COC(=O)c1ccccc1CCC(C)=O,0,0.1621545,18880 -144845,CC1CCCCN1CCNC(=O)CCn1nc(-c2ccccc2)ccc1=O,0,0.14577049,20075 -144853,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C1CCCCC1,0,0.105580166,22415 -144876,CCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.19739866,16290 -144888,O=C(c1cccc(F)c1)N1CCN(C(=O)C2CC2)CC1,0,0.1600087,19020 -144893,CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(CC)s2)cc1,0,0.15710814,19252 -144927,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC,0,0.73567104,547 -144950,COc1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.42447057,4761 -144955,CCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O,0,0.3426266,7467 -144962,O=c1oc2ccccc2cc1-c1nc2ccccc2o1,0,0.7514021,466 -144973,O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1,0,0.31342927,8812 -144975,Cc1cccc(-n2ncc3c(Nc4c(C)n(C)n(-c5ccccc5)c4=O)ncnc32)c1,0,0.32701284,8158 -144991,CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1,0,0.22088875,14581 -145057,Cc1ccc(-n2cc(C(C)(C)C)[nH]c2=S)cc1,0,0.26805595,11317 -145058,CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N,0,0.36361083,6673 -145088,Cc1ccc(CNC(=O)Nc2cccs2)cc1,0,0.27929646,10632 -145090,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1,0,0.19355819,16585 -145097,CCCCCNC(=O)CCn1c(=O)oc2ccccc21,0,0.12034513,21655 -145106,CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1,0,0.14481817,20130 -145125,CCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC,1,0.2684425,11297 -145162,O=C(O)CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.03222488,23634 -145169,COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC,0,0.44395396,4226 -145197,Cc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1C,0,0.40703645,5237 -145239,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1OC,0,0.14046119,20414 -145261,CN(Cc1ccccc1)C(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.16272695,18827 -145264,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,0,0.35874194,6838 -145295,Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1C,0,0.3402862,7573 -145307,COC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,0,0.1631708,18798 -145315,CCOC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3112084,8910 -145337,COc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc(OC)c1OC,0,0.56308496,2071 -145391,CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1,0,0.42029917,4864 -145423,Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCC2CCCO2)CC1,0,0.13294034,20926 -145425,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc(C)c3)nn21,0,0.61457324,1438 -145451,Cc1cc(NC(=O)c2cc(C(C)C)on2)no1,0,0.33606032,7745 -145512,CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.17463581,18003 -145513,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCCc1ccccc1,0,0.120148405,21668 -145525,CC(C)NC(=O)CCCc1cn(C)c2ccccc12,0,0.1778574,17757 -145546,Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3c(C)cccc3C)c2N)c1,0,0.37325323,6331 -145560,CCN1C(=O)C(C(=O)Nc2ccc(OC)cc2)C2CC1(C)Oc1ccccc12,0,0.28984523,9997 -145572,O=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.2733822,10966 -145605,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCC(C)C2C)CC1,0,0.2711447,11129 -145613,Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)n2)cc1,0,0.53843325,2463 -145627,CC1Cc2nc(SCC(=O)NC3CCCCC3)n(C)c(=O)c2S1,0,0.105498314,22424 -145632,O=C(O)CC(c1ccccc1)n1cccc1,0,0.23857646,13329 -145636,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)o1,0,0.23895577,13307 -145667,Cc1ccc(C)c(CN2C(=O)C3(OCCCO3)c3ccccc32)c1,0,0.47633737,3486 -145696,CC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1ccco1,0,0.2781596,10691 -145711,CC1(C)OC(C(N)=O)C(C(N)=O)O1,0,0.30649176,9143 -145737,COc1cccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)c1,0,0.27863997,10669 -145742,CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N,0,0.40664774,5246 -145777,CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccccc3Cl)nn21,0,0.3702848,6441 -145784,CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1,0,0.2697566,11224 -145809,COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1,0,0.3227811,8359 -145816,COc1cccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)c1,0,0.27760166,10725 -145855,COCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.16212855,18883 -145862,COc1ccc(N2CCN(C(CNC(=O)c3ccco3)c3cccnc3)CC2)cc1,0,0.16962875,18342 -145870,COc1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.43042624,4605 -145881,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1,0,0.4474364,4142 -145886,COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCO,0,0.34589767,7333 -145903,CCOc1ccc2c(c1)sc(=NC(=O)C1CC1)n2C,0,0.31346527,8810 -145910,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1,0,0.13208762,20982 -145913,CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.32881778,8070 -145945,COc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,0,0.15228906,19623 -145976,CCc1cccc(NC(=O)Cn2cccc2)c1,0,0.07844836,23271 -145989,O=C(NCCc1cn2ccccc2n1)c1ccccc1F,0,0.20264734,15901 -146004,Clc1ccc(Cl)c2sc(N3CCCC3)nc12,0,0.46136644,3812 -146040,CC(Sc1sc(=S)sc1SC(C)C(=O)O)C(=O)O,0,0.2314156,13844 -146043,Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1,0,0.2505953,12509 -146061,Cc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1,0,0.4042037,5319 -146066,Cc1nc2sc(C(c3ccc(Br)cc3)N3CC(C)OC(C)C3)c(O)n2n1,0,0.43777356,4397 -146073,CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0,0.3674266,6541 -146080,Cc1cccc(-n2nnc(C(=O)NCc3ccccc3)c2N)c1,0,0.28958815,10017 -146101,COC(=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1OC,0,0.377432,6171 -146132,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2C)C1,0,0.26229113,11718 -146142,Cc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1,0,0.5428356,2384 -146151,Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1,0,0.20402773,15809 -146152,Cc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1,0,0.20881169,15470 -146154,Cc1cccc(NC(=O)CCn2ccnc2C)c1,0,0.22010143,14658 -146167,CCCS(=O)(=O)N1CCC(C(=O)NCCN(CC)c2ccccc2)CC1,0,0.16237171,18865 -146182,COC(=O)CNC(=O)Cn1ccc2ccccc2c1=O,0,0.15960048,19046 -146185,CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,0,0.50245327,3039 -146213,Cc1ccc(CSC2=NCCN2C(=O)C2CC2)cc1,0,0.20083508,16036 -146221,O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1,0,0.15403056,19506 -146232,CCOC(=O)c1cccnc1SC(CC)C(=O)N1CCOCC1,0,0.13499239,20782 -146244,CCN(CC(F)(F)C(F)F)S(=O)(=O)c1ccc(NC(=O)OC)cc1,0,0.2584702,11961 -146248,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc2)cc1,0,0.33522773,7783 -146252,O=C(Cn1ncn2cccc2c1=O)N1CCCCC1,0,0.1610444,18959 -146261,COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C12C(=O)Nc1ccccc12,0,0.36253113,6707 -146299,COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O,0,0.17324463,18102 -146331,O=C(C(NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.28235418,10444 -146338,CC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.17464545,18001 -146351,O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2,0,0.28221488,10456 -146369,CCOC(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1,0,0.25248688,12373 -146383,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(C)CC3)cc2s1,0,0.15241818,19613 -146387,CCOc1ccccc1Nc1nnc(Cc2ccccc2Cl)c(=O)[nH]1,0,0.49286228,3203 -146394,CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,0,0.25867364,11948 -146404,Cc1cc(C)c(NC(=O)NC(=O)c2cccc(F)c2)c(C)n1,0,0.43397868,4505 -146417,Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.47785005,3454 -146435,COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC,0,0.44011357,4333 -146440,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O,0,0.5827634,1821 -146444,CCCCn1c(-c2nonc2NC(=O)c2ccccc2Cl)nc2ccccc21,0,0.6859939,806 -146449,CCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccs2)c1,0,0.24763039,12726 -146464,CCN(CC)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3,0,0.32075337,8449 -146498,CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.33047774,7996 -146512,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O,0,0.41852763,4907 -146521,COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(OC)cc2)cc1,0,0.13918196,20501 -146537,COCCNc1nc(=S)[nH]c2cc(OC)c(OC)cc12,0,0.4198136,4876 -146540,COc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,0,0.27027872,11194 -146542,Brc1ccc2[nH]ncc2c1,0,0.32523748,8250 -146550,CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21,0,0.21546303,15021 -146576,O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1,0,0.11121865,22175 -146580,Cc1ccc(C)c(CN2CCCNC2=O)c1,0,0.22018425,14651 -146583,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1,0,0.23988786,13263 -146614,CN(C)C(=O)N1CCC(C(=O)NCc2cccs2)CC1,0,0.16808106,18440 -146637,CCOc1ccc(C(=O)Nc2cccnc2)cc1Br,0,0.30423903,9265 -146654,COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4OC)CC3)[nH]c2=O)cc1,0,0.44210428,4281 -146674,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(CC)c2cccc(C)c2)C1,0,0.1707451,18252 -146689,Nc1ccc(S(=O)(=O)c2cccc(N)c2)cc1,0,0.5259295,2667 -146712,Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1,0,0.17044663,18284 -146726,COCCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C,0,0.112368226,22116 -146731,CCOc1cc(C#N)c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1OCC,0,0.3400321,7581 -146746,COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)C2,0,0.3267865,8172 -146808,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccc(C)c(Cl)c1,0,0.36671263,6566 -146810,COc1cccc(-n2nnc3c(=O)n(Cc4ccc(F)cc4)cnc32)c1,0,0.35471374,6986 -146836,COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.18250978,17393 -146854,COc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1,0,0.19860193,16190 -146863,CCSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC(C)C)=C(C)N2,0,0.16264777,18839 -146870,Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1,1,0.5516603,2233 -146879,Cc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N,0,0.26457876,11557 -146886,COC(=O)Nc1ccc(S(=O)(=O)N(CCO)CC(F)(F)C(F)F)cc1,0,0.25601125,12121 -146890,CSc1cccc(NC(=O)Cn2cccc2)c1,0,0.09447077,22837 -146892,CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.18467374,17248 -146912,CCn1cc(C(=O)NCCCOC(C)C)c2cc(OC)c(OC)cc2c1=O,0,0.2170925,14886 -146915,O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCC1,0,0.19549263,16433 -146917,Cc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1,0,0.37285686,6349 -146924,COc1ccc(OC(=O)c2ccncc2)cc1,0,0.26539373,11501 -146943,CCOc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.38464656,5950 -146966,COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,1,0.60691845,1534 -146970,CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)CC1,0,0.39165485,5720 -146973,CCn1c(SC)nc2c(c1=O)SC(C)C2,0,0.16304298,18807 -146991,CCN(C(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cc(OC)ccc1OC,0,0.22644715,14216 -147036,CCCCNC(=O)c1c(C)cc(=O)oc1C,0,0.22056654,14615 -147072,COc1ccccc1NC(=O)N(Cc1ccccc1)C1=NCC(C)S1,0,0.23186575,13812 -147101,C=CCN(CC=C)S(=O)(=O)c1ncn[nH]1,0,0.24244723,13085 -147110,CC(=O)N1c2ccc(S(=O)(=O)CCC(=O)O)cc2CC1C,0,0.14071219,20394 -147123,CC(C)(O)c1cn(-c2nonc2N)nn1,0,0.22057721,14613 -147136,COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N,0,0.53888893,2457 -147211,CSCCC(NC(=O)C1CCC(C)CC1)C(=O)O,0,0.15084767,19732 -147215,COC(=O)c1ccccc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O,0,0.14604658,20057 -147237,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1,0,0.34615403,7326 -147239,CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12,0,0.26011494,11851 -147243,CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F,0,0.260701,11807 -147296,CN(C)C(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.1565959,19297 -147307,CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1,0,0.119028166,21725 -147321,CCOc1cc2c(C)cc(=O)oc2cc1Cl,0,0.5505697,2253 -147338,COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1,0,0.2662945,11429 -147363,Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(F)cc2)cc1,0,0.19115765,16759 -147374,O=C(O)CCCCCNCc1ccncc1,0,0.17900662,17666 -147376,Cc1ccc(OCCn2ccc(=O)[nH]c2=O)cc1C,0,0.2878166,10123 -147405,CC(C)(C)OC(=O)NCc1nc(N)n[nH]1,0,0.2284652,14068 -147421,COc1nnc(OC)c2ccccc12,0,0.35177457,7098 -147422,CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(N)=O,0,0.31130597,8906 -147436,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.31250468,8850 -147439,CC(C)CCn1c(=S)[nH]c2ncccc2c1=O,0,0.18486206,17226 -147442,CC(=O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1,0,0.15887013,19101 -147449,COc1ccc(C2=NOC(C(=O)NC(C)C)C2)cc1,0,0.35422584,7005 -147454,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=C(C(=O)OC)SCC2)cc1,0,0.25448298,12225 -147456,c1cc(-c2nn[nH]n2)ccc1CN1CCCCC1,0,0.10110118,22600 -147459,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(C)=O)c1ccc(C)cc1,0,0.14810061,19930 -147476,CCCc1ccc(Oc2cn[nH]c2-c2ccc(O)c(C)c2O)cc1,0,0.63828194,1214 -147495,COc1ccc(OC)c(-n2c(C)nc3cc(C(=O)O)ccc32)c1,0,0.3226673,8362 -147504,CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0,0.23296276,13737 -147505,COc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)on2)CC1,0,0.36695194,6552 -147511,COc1cccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1OC,0,0.7987781,276 -147525,CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1,0,0.43339008,4528 -147544,Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0,0.2666334,11405 -147547,CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1OCC,0,0.16957745,18345 -147579,Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12,0,0.28546417,10252 -147582,Cc1cc(S(=O)(=O)N2CCCC2)c(C)s1,0,0.20784155,15535 -147587,COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2,0,0.2074452,15568 -147589,CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.12772371,21234 -147606,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCC(C)C3)cc2s1,0,0.18355265,17316 -147626,CSc1ccc2nnc(-c3cccc(F)c3)n2n1,0,0.31734702,8608 -147651,CCOc1ccc(NC(=O)CCn2cccc2)cc1,0,0.20244855,15915 -147675,CCSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,0,0.20426224,15794 -147678,COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2Br)n1,0,0.32919762,8052 -147697,COc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1OC,0,0.16780229,18467 -147719,COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.24526694,12885 -147748,C=CCN(C(=O)Cn1c(C(=O)OC)cc2oc(C)cc21)c1ccccc1,0,0.24934381,12613 -147750,COc1ccc2nc3sc(C(=O)N4CCN(C)CC4)cc3cc2c1,0,0.5402044,2433 -147753,CC(NC(=O)c1noc2c1CCCC2)c1ccccc1,0,0.15371457,19528 -147755,COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2cnccn2)cc1,0,0.22771636,14131 -147809,CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1N,0,0.3412602,7532 -147810,CCc1nnc(NC(=O)CSc2nccn2-c2ccccc2)s1,0,0.29376546,9812 -147816,CCC1Oc2ccccc2N(CC(=O)NCCCN2CCC(C)CC2)C1=O,0,0.07190738,23400 -147838,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccc1Cl,0,0.10923131,22261 -147840,CNc1nn(-c2cccc(Cl)c2)nc1N,0,0.34900635,7219 -147841,O=C(O)c1cccc(N2CCCC2=O)c1,0,0.07875943,23267 -147870,COc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,0,0.25432846,12242 -147899,CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)Cc2ccccc2)C1,0,0.23506303,13600 -147905,CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C,0,0.32246748,8368 -147967,CCC(C)NC(=O)C1(C)CCC(=O)N1CCc1ccc(OC)c(OC)c1,0,0.07797527,23285 -147972,CC(=O)c1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1,0,0.26596096,11459 -147982,CC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O,0,0.29514462,9739 -147986,COc1ccccc1C(=O)Nn1cnc2ccccc2c1=O,0,0.27612147,10807 -147994,CCOC(=O)c1c(C)c(C(=O)Nc2cc(F)ccc2F)c(C)n1C,1,0.45400444,3978 -148005,CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC,0,0.48426205,3340 -148054,C=CC(=C)CC(NC)c1ccccc1,0,0.3820349,6032 -148067,Cc1cc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)no1,0,0.53275025,2553 -148075,CCCCN1CC(COc2ccccc2)OC1=O,0,0.18575224,17167 -148109,CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cc(OC)ccc2OC)C1=O,0,0.19606626,16390 -148133,CCn1cnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2c1=O,0,0.3588229,6835 -148135,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1,0,0.17009725,18307 -148142,CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc(=O)c2c(C)oc(C)c32)cc1,0,0.82020056,223 -148146,CCCOc1ccc(OC(=O)c2ccc(Br)o2)cc1,0,0.16352803,18775 -148148,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)C1C,0,0.21569389,15002 -148149,CCOC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1,0,0.2601248,11848 -148170,CCOC(=O)N1CCC(N(CCOC)C(=O)Nc2ccc(Cl)cc2)CC1,0,0.21094047,15329 -148176,COc1ccc(O)c(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1,0,0.23235638,13781 -148181,COc1ccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC,0,0.47880116,3437 -148206,COCCNC(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21,0,0.17671548,17854 -148227,CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21,1,0.48030007,3401 -148231,Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21,0,0.60944647,1496 -148240,Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O,0,0.11067325,22192 -148268,CC(=O)c1c(C)[nH]c(C(=O)NC2CCCCC2)c1C,0,0.24861193,12658 -148279,Nc1cc(Cl)ccc1Oc1ccccc1,0,0.3706664,6431 -148294,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NCCc1ccccc1,0,0.3103769,8949 -148314,CCOc1ccccc1NC(=O)CCC(=O)O,0,0.14072391,20393 -148330,CCCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,0,0.27717295,10752 -148349,Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,0,0.1976057,16269 -148380,COC(=O)c1nnn(CC(=O)Nc2cccc(Cl)c2)c1C(=O)OC,0,0.13262586,20947 -148422,COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1,0,0.27564347,10830 -148487,CCCS(=O)(=O)N1CCC(C(=O)NCCCOC)CC1,0,0.24077474,13201 -148535,Cn1c(SCc2nc3ccccc3n2CCO)nc2ccccc21,0,0.43965954,4346 -148536,COc1cc(Cn2c(-c3nonc3N)nc3ccccc32)ccc1C,1,0.74296886,499 -148557,Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccccc3)cn12,0,0.3684674,6511 -148573,CC(=O)Nc1cccc(NC(=O)CCn2c(=O)sc3ccccc32)c1,0,0.24470389,12928 -148574,CCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O,0,0.17960252,17620 -148597,CNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.14457811,20144 -148603,CCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1,0,0.14276353,20258 -148628,CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC,0,0.31252363,8848 -148631,CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1,0,0.1936255,16576 -148640,O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)C1CCCCC1,0,0.14168832,20333 -148643,Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1ccccc1,0,0.32878584,8071 -148668,Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,0,0.1929471,16638 -148721,CC(C)(C)c1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.07256665,23387 -148804,COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1,0,0.2505953,12510 -148827,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCOC)cn2C,0,0.16202739,18895 -148830,Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1,0,0.41040716,5139 -148843,COC(=O)c1nnn(-c2ccccc2)c1N,0,0.19750531,16283 -148869,COc1cc2c(cc1OC)-c1nncn1C(C)(C)C2,0,0.34211862,7490 -148871,CC(C)OC(=O)c1cccc(C(=O)O)n1,0,0.076957196,23308 -148886,COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC,0,0.52886724,2630 -148890,Cc1cc2ccccc2n1CCNC(=O)c1ccccc1,0,0.37847516,6129 -148927,CC(C)OCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0,0.040940635,23616 -148934,COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)c1,0,0.6032635,1574 -148940,CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.17635925,17880 -148941,Cc1cc(C)nc(NC(=O)CCCC(=O)O)c1,0,0.21834724,14789 -148943,COc1cccc(C2CC(=O)C=C(NCCCN(C)C)C2)c1,0,0.32410565,8298 -148950,CC(=O)Nc1cccc(Cl)c1C(=O)O,0,0.10926502,22257 -148953,Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)c1,0,0.45306867,3999 -148972,COCCn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O,0,0.24048264,13223 -148973,COC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21,0,0.16579191,18613 -149000,FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccccc2)n1,0,0.57322603,1943 -149001,COC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N,0,0.5153819,2838 -149015,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCC3CCCO3)CC2)c(C)o1,0,0.19871096,16182 -149021,Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,0,0.24875212,12646 -149036,COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCN(C)CC2)c1,0,0.1281449,21205 -149078,CCCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.20082292,16040 -149098,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1nccs1,0,0.22339945,14426 -149100,O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2,0,0.2611016,11785 -149113,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC,0,0.12204142,21564 -149116,CCN(CCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1,0,0.14245759,20278 -149125,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.095042676,22818 -149137,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(F)cc2)cc1Cl,0,0.28104237,10532 -149173,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccco2)o1,0,0.14098296,20376 -149184,CC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1,0,0.29951277,9505 -149213,O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)c(Cl)c1,0,0.31968006,8504 -149245,CC1CC(C)CN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1,0,0.07001938,23422 -149270,COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1,0,0.23184776,13814 -149272,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1,0,0.38528308,5939 -149277,COc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2cccs2)c2ccccc2)CC1,0,0.31931818,8518 -149291,CCC1CCCCN1C(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1C,0,0.17042454,18288 -149328,O=C(Nc1ccc(Cl)cc1F)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1,0,0.43156826,4580 -149338,CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)C1c1ccc(OC)c(OC)c1,0,0.12781937,21225 -149349,CCCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2,0,0.2468053,12788 -149422,Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1,0,0.43664595,4436 -149429,Cc1cccn2cc(CNC(=O)c3ccco3)nc12,0,0.17529222,17956 -149432,CCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21,0,0.81913215,227 -149442,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccc(OC)c3)c2N)cc1,0,0.3277555,8124 -149466,c1cncc(-c2nnc3n2N=C(c2cccs2)CS3)c1,0,0.4621842,3790 -149501,CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1,0,0.17990664,17600 -149510,CCCCOc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1,0,0.33134937,7957 -149525,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1OC,0,0.4955531,3152 -149542,COCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O,0,0.22813088,14095 -149546,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)O,0,0.12398021,21454 -149561,Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccccc1,0,0.1570208,19256 -149565,CC(NC(=O)c1cccc(F)c1)C(c1cccs1)N1CCN(C)CC1,0,0.09983661,22643 -149579,CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CCCO2)o1,0,0.18681104,17087 -149582,CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.32610166,8214 -149610,COC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.19621436,16371 -149613,Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,0,0.2751751,10859 -149629,CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.24328184,13028 -149631,COc1ccc(NC(=O)CCOc2ccccc2)c(OC)c1,0,0.23889802,13312 -149642,COc1cc(N2CCOCC2)ncn1,0,0.27103087,11135 -149652,CCOC(=O)Nc1ccc(C)cc1Br,0,0.2652408,11517 -149656,NC(=O)c1ccccc1NC(=O)CN1CCOCC1,0,0.12291675,21512 -149662,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)CC1,0,0.2151088,15048 -149674,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCCC2C)cc1,0,0.112561055,22096 -149680,CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1,0,0.2187122,14770 -149682,CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1,0,0.18666957,17097 -149683,Cc1nc2sc(C(c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1,0,0.2870236,10167 -149684,CCc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,0,0.3081982,9054 -149688,CCCCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.20082292,16041 -149714,CCc1cccc(NC(=O)Nc2cccs2)c1,0,0.23109052,13872 -149729,CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.16346006,18781 -149742,COCCN(CCOC)C(=O)c1sc2nc(-c3ccccc3)cn2c1C,0,0.23540282,13575 -149755,CC(C)OC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.17057405,18265 -149762,CSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2,0,0.31557447,8700 -149779,CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,0,0.16930053,18368 -149781,CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C,0,0.25102594,12477 -149782,CC1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.10986658,22232 -149786,O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.18223788,17418 -149790,Fc1ccc2nc3[nH]c4ccccc4c3nc2c1,0,0.7318648,560 -149812,Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1,0,0.2956203,9716 -149819,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)cc1,0,0.24648423,12817 -149820,CCOC(=O)c1cccc(NC(=O)CCn2cccc2)c1,0,0.11464385,21969 -149833,O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1,0,0.19639218,16355 -149835,COc1cc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)ccc1O,0,0.43531594,4466 -149860,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.12588504,21343 -149864,COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1,0,0.42500046,4746 -149890,C=CCN(CC=C)Cc1c[nH]c2ccccc12,0,0.27692738,10765 -149903,C/C(N)=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.31782404,8584 -149907,CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2,0,0.4422472,4274 -149925,COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2)n1,0,0.27837074,10681 -149939,Cc1nnc(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)s1,0,0.08499621,23110 -149942,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1,0,0.52060694,2746 -149955,CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OCC)cc1)SCC2,0,0.21227027,15234 -149977,CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCC)cc1OC,0,0.116029024,21897 -149993,Cc1cc(/C(=N/O)C(C)(C)NO)ccc1Cl,0,0.37330014,6326 -149999,Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)c1,0,0.24593389,12849 -150046,Cn1c(CCNC(=O)C(C)(C)C)nc2ccccc21,0,0.29437628,9777 -150047,O=C(O)c1ccc(CS(=O)c2cccc(C(F)(F)F)c2)o1,0,0.16996455,18319 -150049,O=C(Nc1ccc(Cl)cn1)Nc1cccs1,0,0.30113515,9434 -150148,CCOC(=O)N1CCC(Nc2c(Nc3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.35159802,7105 -150167,COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,0,0.5423273,2396 -150191,COC(=O)c1ccc(NC(=O)CCn2cccc2)cc1,0,0.126029,21333 -150221,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3)ccc21,0,0.30506328,9221 -150245,CCOC(=O)CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.12846187,21189 -150251,COc1cccc(-n2ccnc2SCC(=O)Nc2cc(OC)ccc2OC)c1,0,0.3716692,6397 -150252,CC(C(=O)Nc1ccc(C(=O)O)cc1)N1C(=O)c2ccccc2C1=O,0,0.14194705,20311 -150268,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)cc2)C3C1=O,0,0.06327512,23493 -150270,COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.27473027,10884 -150302,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1,0,0.09592777,22791 -150304,Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C,0,0.493064,3198 -150307,COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccccc2F)no1,0,0.25859332,11953 -150325,Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1,0,0.28600228,10225 -150339,O=C(NCCN1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccccc3nc12,0,0.48735055,3300 -150387,CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1,0,0.12881176,21172 -150413,CCOC(=O)CNC(=O)CN1C(=O)CCSc2ccccc21,0,0.07740571,23299 -150434,CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,0,0.18865515,16951 -150440,CCOC(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1,0,0.10319682,22525 -150501,COc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0,0.26944056,11240 -150508,C=CCNC(=O)c1scc2c1CCCC2,0,0.18024229,17576 -150521,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.3101468,8963 -150532,COc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1,0,0.2949005,9751 -150580,COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1,0,0.13815518,20558 -150583,Cc1cccc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1C,0,0.26379645,11608 -150653,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.48073453,3396 -150666,COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1,0,0.25355148,12294 -150669,COc1nc(N(C#N)CC(N)=O)nc(N2CCCC2)n1,0,0.25574097,12141 -150683,CC(=O)N1CCc2cc(S(=O)(=O)NCCN3CCC(C)CC3)ccc21,0,0.20099086,16022 -150689,O=C(NCc1ccco1)c1cc(-c2cccc(Cl)c2)on1,0,0.22481424,14322 -150695,COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCOCC2)n1,0,0.4879552,3293 -150704,CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1,0,0.28479066,10305 -150718,CCCCCSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.18464729,17250 -150740,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1O,0,0.42694062,4697 -150777,O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCC1CCCO1,0,0.14485192,20127 -150785,CC(=O)C1C(c2ccccc2OC(F)F)NC(=O)NC1(O)C(F)(F)F,0,0.25998423,11862 -150799,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1,0,0.21311173,15184 -150822,Cc1cc(N2C(=O)C3CCCN3C2c2ccc(Cl)c(Cl)c2)no1,0,0.29767677,9617 -150826,CCC(C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1,0,0.1729529,18119 -150835,CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.18019378,17582 -150869,COC(=O)CS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.23283362,13745 -150892,O=C1NCCN1Cc1ccccc1F,0,0.17784624,17758 -150903,CCCn1c2ccccc2c2nnc(SCC(=O)OCC)nc21,0,0.2778866,10709 -150925,CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1,0,0.41274956,5077 -150935,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1,0,0.13918272,20500 -150950,COc1cc2c(C(=O)NCc3ccc(C)o3)cn(CC(C)C)c(=O)c2cc1OC,0,0.2817923,10483 -150968,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccccc1Br,0,0.21904801,14738 -150969,O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)N1CCOCC1,0,0.0595902,23531 -150985,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2,0,0.2730475,10988 -151005,CCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1,0,0.11558895,21918 -151013,CCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O,0,0.20241447,15917 -151050,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C,0,0.4946553,3168 -151057,CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,0,0.14557987,20080 -151063,COc1ccc(Cl)cc1C(=O)Nn1c(C)nc2ccccc2c1=O,0,0.41289425,5073 -151067,COc1cccc(-c2cc(C(=O)NCc3ccco3)no2)c1,0,0.22057211,14614 -151088,Cc1cc(C(=O)O)sc1C,0,0.14039631,20417 -151099,COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1,0,0.68391454,827 -151116,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1,0,0.10827693,22302 -151138,CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.22129448,14557 -151150,CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2)c1C(=O)OCC,0,0.122445785,21534 -151163,CCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1,0,0.2742353,10916 -151215,O=C(O)c1ccc(CSCc2c(F)cccc2Cl)o1,0,0.09857956,22697 -151232,Cn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18135247,17481 -151241,COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O,0,0.20819987,15509 -151246,Cc1[nH]c(=O)c(C#N)c(C)c1Br,0,0.38657755,5891 -151285,CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O,0,0.30652747,9140 -151308,CCCC(=O)N(c1ccc(OC)cc1)C1C=CS(=O)(=O)C1,0,0.20010552,16091 -151314,Cc1cc(C)n(-c2ccc(F)cc2)c(=O)c1C(=O)O,0,0.14011873,20437 -151316,COCCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1,0,0.13805147,20567 -151341,COc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1,0,0.1498316,19806 -151351,CCC(C)(C)NC(=O)CC(c1ccc(OC)cc1)n1cccc1,0,0.30390868,9279 -151367,CCOc1ccccc1CNC(=O)C1CCC(=O)N1C(C)C,0,0.077298865,23304 -151382,Nc1ccccc1NC(=O)c1ccccc1N,0,0.39787045,5510 -151402,O=C(O)c1nc2ccccc2nc1C(=O)O,0,0.24039221,13230 -151415,O=C(O)c1ccc(-c2ccco2)n1Cc1ccccc1,0,0.13587119,20720 -151425,CCCN(CCC)C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(OCC)cc1,0,0.2536513,12288 -151434,COCCCNC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1,0,0.18626639,17127 -151452,CCN(CC)CCNC(=O)CS(=O)Cc1nc(-c2ccc(Cl)cc2)oc1C,0,0.17050524,18274 -151498,Cn1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc2c(=O)[nH]c3ccccc3c21,0,0.45484608,3955 -151506,CCCCNC(=O)c1ccc2c(c1)ncn2C1CCCCC1,0,0.24257603,13076 -151510,N#Cc1nc(N2CCCC2)nc(N2CCCC2)n1,0,0.28371462,10380 -151517,CC(Oc1ccccc1Br)C(=O)N1CCc2ccccc21,0,0.28564018,10240 -151543,COc1ccc(NC(=O)CSc2nccn2-c2cccc(OC)c2)cc1,0,0.35483167,6981 -151553,CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1,0,0.17869498,17692 -151555,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0,0.110031374,22222 -151611,COc1ccc(C2c3c(n[nH]c3C)CC(C)(O)C2C(C)=O)cc1OC,0,0.3168653,8637 -151628,COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,0,0.30014268,9476 -151674,CC(=O)CC(C)=NCCN=C(C)CC(C)=O,0,0.26401466,11593 -151679,CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1,0,0.27833524,10682 -151692,CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,0,0.2249172,14314 -151699,CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1,0,0.2414103,13155 -151709,CCOC(=O)CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccccc1F,0,0.24458009,12944 -151714,CCc1ccc(NC(=O)Nc2cccs2)cc1,0,0.26897445,11269 -151741,Cc1cc(=O)[nH]c2cc(Cl)ccc12,0,0.49055773,3251 -151761,CC(C)NC(=O)Nc1cccs1,0,0.28996915,9990 -151763,CCCN(CCC)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,0,0.10720938,22344 -151774,CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1,0,0.18926403,16909 -151786,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12,0,0.49731547,3124 -151810,COc1cc(OC)c(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1OC,0,0.4191959,4890 -151820,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.20631059,15656 -151824,O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccccc1F,0,0.2624151,11708 -151831,CCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1,0,0.36411867,6653 -151860,COc1ccc(Nc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1,0,0.53081685,2588 -151862,CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.57027406,1978 -151941,Cc1[nH]nc2c1C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2,0,0.1838282,17298 -151944,Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1,0,0.3653948,6608 -151945,CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.31537366,8709 -151961,CN(Cc1ccccc1)c1ncnc2c1cnn2-c1ccccc1,0,0.6288073,1306 -151965,CC#CCCCC(=O)Nc1ccc(C(=O)O)cc1,0,0.07913355,23257 -151997,COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1,0,0.46569481,3703 -152001,CCOc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21,0,0.25504223,12178 -152025,CCN(CC)C(=O)c1ccc(COc2ccccc2Br)o1,0,0.2377284,13382 -152028,Cc1c(C(C)O)nnn1-c1nonc1N,0,0.2666419,11403 -152057,COc1ccc(Cn2nnc(C(=O)Nc3ccc(F)cc3)c2N)cc1,0,0.26528794,11511 -152067,CCOC(=O)CN1C(=O)CSc2ccccc21,0,0.105546065,22421 -152076,CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.19179033,16716 -152124,CCC(=O)NC(C)C(c1cccs1)N1CCOCC1,0,0.12405516,21450 -152135,COC(=O)C(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.21818261,14816 -152144,CC(=O)NC(NC(C)=O)c1ccc(Br)cc1,0,0.2165474,14936 -152171,CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1,0,0.2425082,13081 -152174,O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2,0,0.17707592,17816 -152179,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0,0.3466412,7314 -152181,Cc1cc(N)ccc1NC(=O)c1ccccc1,0,0.39154804,5721 -152182,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1,0,0.1658117,18611 -152184,CC(NC(=O)c1ccc(N(C)C)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.1428873,20253 -152185,COc1ccc2nc3oc(C(=O)N4CCN(c5ccccc5F)CC4)cc3cc2c1,0,0.47565976,3500 -152273,COc1ccc(C(=O)NC(C)c2nc3ccccc3n2C)cc1OC,0,0.43036327,4608 -152281,O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.15621105,19330 -152297,COCC(C)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1,0,0.2310336,13880 -152318,CCOC(=O)c1ccc(-n2c(=S)sc3c(=O)[nH]c(C)nc32)cc1,0,0.35812908,6858 -152375,CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NCCN(C)C)c1C,0,0.1378804,20582 -152407,O=C(Nc1ccc(Br)cc1)N1CCCCCCC1,0,0.22830115,14082 -152432,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(C2CC2)on1,0,0.29398972,9792 -152439,CCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1cc(C)ccc1C,0,0.44493723,4203 -152460,CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OCC)c(OC)c1)C2,0,0.6462356,1142 -152527,CCOC(=O)c1ccccc1NC(=O)CC(C)CC(=O)O,0,0.12209107,21559 -152532,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1,0,0.2321532,13791 -152535,CCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1,0,0.13138351,21035 -152581,CC(C)=CCC/C(C)=C/CO,0,0.54287994,2383 -152584,OC[C@H](S)CS,0,0.26295683,11672 -152601,O=P(O)(O)OP(=O)(O)O,0,0.2750064,10866 -152605,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,0,0.66331744,995 -152613,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,0,0.3175386,8603 -152615,NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](Cc1ccccc1)NS2(=O)=O,0,0.31494287,8733 -152627,COCCCNC(=O)c1ccccc1SC,0,0.14386097,20188 -152639,O=C(O)c1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1O,0,0.18770836,17015 -152668,COc1ccc(C2CC(c3cccc(OC)c3OC)n3nnnc3N2)cc1,0,0.3401651,7578 -152669,CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(NC(C)=O)cc1,0,0.17673823,17851 -152675,COc1cccc(N2CCN(C(=O)c3cccnc3)CC2)c1,0,0.2770926,10758 -152684,Cc1cc(C)cc(N2C(=O)N(c3ccccc3C)C3CS(=O)(=O)CC32)c1,0,0.37585157,6228 -152690,Clc1ccc(-c2noc(CN3CCCC3)n2)cc1,0,0.088174745,23028 -152714,COc1ccc(CNC(=O)Nc2ccc(C)cc2)cc1,0,0.3395865,7596 -152749,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.31432986,8766 -152772,O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1,0,0.30378628,9283 -152775,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1)c1cccs1,0,0.15104438,19724 -152799,CCNC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C(=O)OCC)cc1,0,0.100288585,22625 -152803,COCCCNC(CC(=O)Nc1ccc(OC)cc1OC)C(=O)O,0,0.16762562,18480 -152833,CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C,0,0.15485114,19432 -152862,COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C,0,0.40114594,5406 -152868,CCOC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1,0,0.1529401,19573 -152871,O=C(COc1ccccc1Cl)N1CCCC1,0,0.14366576,20196 -152887,CCOc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O,0,0.4818839,3381 -152899,Cc1cc(Cl)ccc1OCC(=O)N1C(C)CCCC1C,0,0.10601475,22396 -152904,COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.17490143,17984 -152928,COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1,0,0.41940248,4884 -152937,CCOC(=O)Cc1csc(NC(=O)C(C)(C)C)n1,0,0.15141179,19693 -152969,COc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,0,0.4638459,3744 -152972,COc1cccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)c1,0,0.5818313,1835 -152995,CCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1,0,0.26095632,11792 -152997,COc1cccc(C(=O)Nc2c(C)n[nH]c2C)c1,0,0.40757716,5224 -152999,Cc1ccc(C(=O)NC2CCCCCC2)o1,0,0.24984251,12578 -153014,COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1,0,0.20647976,15643 -153020,COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O,0,0.4335179,4522 -153034,Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1,0,0.19245444,16669 -153040,Cc1cc(-c2cccnc2)c(C#N)c(SCC#N)n1,0,0.42302126,4794 -153063,CNC(=O)c1cc(C)c(-c2ccccc2)s1,0,0.38855913,5818 -153065,CNC(=O)OC(C)CNS(=O)(=O)c1ccc(C)cc1,0,0.27427062,10915 -153095,CC(NC(=O)c1cccs1)C(=O)NC1=NCCS1,0,0.24481519,12921 -153097,O=C(c1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1,0,0.29942137,9510 -153113,C=CCN(C(=O)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O,0,0.25285572,12341 -153118,COCc1nnc(NC(=O)CCC2CCCCC2)s1,0,0.21302427,15192 -153144,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1,0,0.07469908,23345 -153160,CSc1ccn(CCC(=O)O)c(=O)n1,0,0.14141834,20346 -153163,O=C1CC(N2CCN(c3ccc(C(=O)c4ccc(F)cc4)cc3)CC2)C(=O)N1,0,0.2648584,11536 -153191,O=C(O)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.10632433,22380 -153212,C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C,0,0.23437884,13640 -153226,O=C(CSc1nccc(=O)[nH]1)N1CCCc2ccccc21,0,0.07342202,23367 -153235,Cn1nnnc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.2870096,10168 -153237,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(=O)OCC)CC2)cc1,0,0.11396208,22010 -153238,N#Cc1cc(-c2ccccc2)nn1-c1ccccc1,0,0.5181284,2793 -153240,CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)o1,0,0.48266092,3365 -153244,CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21,0,0.5166718,2817 -153259,O=C(NCCCn1ccnc1)Nc1cccc(Cl)c1,0,0.23850304,13330 -153272,CCCn1c(SCC(=O)O)nc2ccccc21,0,0.13865139,20534 -153285,C=CCCCOc1ccc(C(=O)O)cc1,0,0.29863396,9565 -153291,COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC,0,0.6908071,775 -153301,Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,0,0.05695534,23551 -153309,CC(NC(=O)C1CCC1)c1ccccc1,0,0.18645406,17112 -153316,CCOc1ccc(-c2noc(COC)n2)cc1OC,0,0.25140008,12452 -153351,CCOC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.15474822,19439 -153353,C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1,0,0.36172968,6736 -153391,CC(C)OC(=O)c1c(N)sc2c1CCCC2,0,0.2856298,10241 -153399,O=C(COc1cc(Cl)c(Cl)cc1Cl)Nn1cnnc1,0,0.25156316,12434 -153407,CCOC(=O)C1CCCN(Cc2ccccc2C)C1,0,0.17985854,17603 -153418,O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccccc1Cl,0,0.16971825,18333 -153435,Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1,0,0.21428464,15111 -153484,CCOC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1,0,0.16448636,18703 -153553,CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.11790125,21795 -153576,CCCCC(SCC(=O)Nc1ccccc1)C(=O)O,0,0.19502039,16464 -153587,COc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1,0,0.26470622,11547 -153603,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1C,0,0.4077067,5219 -153616,Cc1ccc(NC(=O)N2CCC(C(N)=O)CC2)cc1,0,0.18258771,17381 -153619,CCCCC(=O)Nc1ccc(C(=O)NCc2ccncc2)cc1,0,0.11785952,21799 -153623,COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1,0,0.11539403,21930 -153675,Cn1c(CC(=O)Nc2ccccc2)nnc1SCCOc1ccccc1,0,0.22642574,14218 -153680,Cc1cc(O)c(NC(=O)c2ccco2)cc1C,0,0.33012432,8009 -153710,Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3,0,0.64369655,1162 -153748,CCSc1nnc(NC(=O)c2cc(C)oc2C)s1,0,0.32252425,8366 -153751,C=CCNC(=O)Nc1ccc(OCC)cc1,0,0.22167318,14517 -153754,O=C(c1cc(-c2ccccc2)on1)N1CCN(C(=O)c2ccco2)CC1,0,0.27799705,10701 -153759,COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)c1,0,0.34104025,7544 -153769,OCCc1ccc(-c2ccc(Cl)cc2)o1,0,0.57570714,1908 -153781,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2006713,16052 -153786,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)o1,0,0.19730583,16296 -153814,COc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1,0,0.35130036,7118 -153824,COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C,0,0.21668462,14922 -153859,COc1cccc(NC(=O)COc2ccccc2C(N)=O)c1,0,0.20506237,15730 -153872,CCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1,0,0.10017471,22630 -153895,O=C(CN1CCCC1)N1c2ccccc2Sc2ccccc21,0,0.24270284,13069 -153901,Cc1cccn2cc(CNc3ccccc3)nc12,0,0.28708023,10163 -153902,COc1cccc(NC(=O)c2cccs2)c1,0,0.25136352,12457 -153908,CCn1cc(Br)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)n1,0,0.2011052,16010 -153928,Cc1cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c(C)cc1Br,0,0.21439725,15101 -153931,CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2,0,0.32961905,8035 -153960,CS(=O)(=O)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1,0,0.2573858,12032 -153968,CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O,0,0.3511623,7123 -153974,Cc1ccc(-c2nn(CC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1,0,0.2288824,14032 -153980,O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,0,0.11283738,22079 -153996,CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC,0,0.2956138,9717 -154011,CCOc1ccc(NC(=O)c2ccco2)cc1,0,0.24952252,12600 -154043,NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.1693779,18362 -154055,COc1ccc(C)cc1NCc1cccc(OC)c1OC,0,0.47185707,3568 -154059,COC(=O)COc1cccc(NC(=O)c2cccs2)c1,0,0.18996656,16863 -154076,O=S(=O)(c1cccc(Cl)c1Cl)N1CCCCC1,0,0.21606986,14981 -154077,CC(=O)Nc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1,0,0.21727295,14877 -154079,CCNc1nc(OC)nc(SCC(N)=O)n1,0,0.10220086,22567 -154090,O=C(Cc1cccs1)Nc1nncs1,0,0.18558949,17184 -154096,O=C(O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1,0,0.11618051,21887 -154114,CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.13618971,20697 -154126,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1,0,0.2970722,9648 -154131,CCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1,0,0.16211805,18885 -154143,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.19154607,16729 -154151,CCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.0960943,22783 -154158,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1,0,0.11157729,22159 -154171,COc1ccccc1C(=O)NCCN1CCN(C(=O)c2ccccc2OC)CC1,0,0.25659412,12089 -154174,Cc1cccc(NC2(C(F)(F)F)N=C3SCCN3C2=O)n1,0,0.19918615,16144 -154178,CN(c1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O,0,0.17436236,18025 -154202,Nc1c(Nc2ccccc2)c2ccccc2oc1=O,0,0.507677,2956 -154215,Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1,0,0.23685393,13442 -154239,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2N)o1,0,0.27684927,10770 -154253,Cc1ccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.2668151,11396 -154268,COc1ccc(N2C(=O)CC(=O)NC2=O)cc1,0,0.40737867,5227 -154287,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1F,0,0.3382537,7651 -154293,COC(=O)c1sccc1NC(=O)c1ccco1,0,0.21832661,14794 -154303,Cc1occc1C(=O)NCc1ccccc1F,0,0.1922921,16680 -154306,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1C,0,0.24945635,12607 -154321,CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1,0,0.42839342,4659 -154338,COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1OC,0,0.28785858,10120 -154349,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,0,0.20835303,15500 -154376,COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1,0,0.69127744,773 -154390,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,0,0.82415766,208 -154405,COc1ccc(CCCC(=O)O)c(C)c1,0,0.16689895,18530 -154422,CN1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1,0,0.3233313,8335 -154423,O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1,0,0.19309752,16628 -154444,O=c1[nH]c(SCCOc2ccccc2)nc2ccccc12,0,0.2717867,11076 -154455,O=C(Nc1ncc(C(F)(F)F)cc1Cl)C1COc2ccccc2O1,0,0.24836066,12681 -154465,COc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1,0,0.25477755,12197 -154486,COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O,0,0.5258762,2669 -154497,Cc1cc(N2CCCC2=O)c(N)cc1N,0,0.39821932,5493 -154503,CCCc1nc(N)c(C#N)c(-c2ccco2)c1CC,0,0.55211383,2226 -154505,CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.3513203,7116 -154556,CCCCN1C(=O)NC(NC(C)=O)(C(F)(F)F)C1=O,0,0.18827379,16978 -154580,CCCC(=O)Nc1ccccc1NC(C)=O,0,0.22134037,14552 -154581,Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1,0,0.28812665,10106 -154583,Cc1nc2ccccc2c(=O)n1-c1cccc(O)c1,0,0.24400705,12982 -154585,Cc1ccc(OCCn2nc3ccccc3n2)c(C)c1,0,0.39664677,5553 -154586,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1,0,0.3033782,9308 -154607,Cc1nnc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)s1,0,0.29521495,9734 -154616,Cc1ccc(C(N)=O)cc1S(=O)(=O)Nc1cccc(C)c1C,0,0.28827152,10092 -154620,O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(Br)o1,0,0.2604749,11822 -154621,CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccccc1,0,0.22734326,14158 -154634,COc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,0,0.1507071,19743 -154651,O=C1CN(c2ccccc2F)C(=O)CN1c1ccccc1F,0,0.4212405,4833 -154655,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1,0,0.21225345,15235 -154658,COc1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1,0,0.2328707,13744 -154669,Cc1nc2ccc(F)cc2cc1C(=O)NCc1ccco1,0,0.30369866,9288 -154689,CCN(CC)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O,0,0.22310837,14440 -154704,COc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,0,0.4278086,4676 -154720,CCCCN(CCCC)Cc1ccc(N)cc1,0,0.31238744,8856 -154733,CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1,0,0.15541697,19391 -154742,CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1ccco1,0,0.59476006,1684 -154759,COC(=O)C1=C(C)NC(=O)CC1c1cc(Br)ccc1F,0,0.35404867,7014 -154769,O=c1cccc2n1CC1CC2CN(Cc2cccc(Cl)c2Cl)C1,0,0.36665082,6571 -154776,O=C(O)c1cc(-c2ccco2)nc2ccccc12,0,0.2678457,11333 -154805,O=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1,0,0.20286788,15884 -154808,O=C(NCc1ccccn1)Nc1ccc(F)cc1,0,0.19281681,16649 -154814,CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1,0,0.39468727,5623 -154844,O=C1CC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccn1,0,0.21343167,15161 -154937,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,0,0.11862232,21755 -154944,COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC,0,0.106355846,22379 -154946,O=C(CCSc1nc2ccccc2o1)N1CCOCC1,0,0.1934324,16600 -154989,CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.21399093,15127 -154991,CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1,0,0.18640801,17114 -155008,CCOCCCNC(=O)c1ccc2c(c1)OCO2,0,0.20998101,15400 -155019,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2cc(C)ccc2C)cc1,0,0.31096005,8919 -155040,O=S(=O)(Nc1ccc(F)cc1)N1CCCCCC1,0,0.116657846,21865 -155075,C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OC,0,0.3494206,7198 -155077,O=C(c1ccc(Br)o1)N1CCN(c2ccc(F)cc2)CC1,0,0.11772165,21805 -155084,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(C)=O,0,0.377643,6168 -155086,Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21,0,0.4196435,4879 -155132,CSc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.12901759,21157 -155156,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(SC)n1,0,0.2575107,12023 -155165,Cc1ccccc1Cn1ccc(NC(=O)c2nc3ncccn3n2)n1,0,0.45397264,3981 -155190,COc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,0,0.2539123,12270 -155192,CCNc1nc(NCc2ccccc2)nc(Oc2ccc(=O)[nH]n2)n1,0,0.3955943,5598 -155220,CS(=O)(=O)NCc1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.2542635,12247 -155225,Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc(C)c(C)c3c2=O)cc1,0,0.4425668,4265 -155234,CC(C)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,0,0.12874286,21174 -155244,CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O,0,0.19154297,16730 -155247,Cc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1,0,0.4454276,4193 -155249,Cc1ccc2nc(C(F)OC(F)(F)F)[nH]c2c1,0,0.38878512,5811 -155257,COc1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1OC,0,0.22871771,14044 -155270,CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.2689882,11267 -155277,CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1,0,0.11650491,21875 -155295,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccn1,0,0.19453761,16505 -155319,CCc1noc(C)c1C(=O)NCCc1ccc(OC)c(OC)c1,0,0.30012065,9478 -155322,O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccco1,0,0.17843924,17716 -155386,Cc1nnc(SCC(=O)Nc2nsc(-c3ccccc3)n2)s1,0,0.25581402,12135 -155389,CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.16769761,18474 -155401,CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.27498576,10868 -155422,CCN(CC)c1nc(SCC(=O)O)nc(N(CC)CC)n1,0,0.09828181,22711 -155442,CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccco1,0,0.16550285,18631 -155457,CN(C(=O)c1ccccc1Cl)c1ccccc1,0,0.3118706,8881 -155470,O=C(COc1ccc(N2CC(C(=O)O)CC2=O)cc1)Nc1cccc(C(F)(F)F)c1,0,0.124059916,21449 -155481,COc1ccc(CCNS(=O)(=O)c2cccs2)cc1,0,0.2612958,11769 -155511,CCOC(=O)/C(C(N)=NC)=C(\O)c1ccccc1,0,0.29689696,9658 -155513,CC(NC(=O)c1ccccc1Cl)C1COc2ccccc2O1,0,0.23913814,13295 -155529,CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCO2,0,0.14642209,20035 -155534,CCCNC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1,0,0.24747668,12736 -155551,Cc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)cc1,0,0.35406232,7012 -155556,CCC(C)(C)C(=O)NCc1ccccc1Cl,0,0.23100504,13882 -155580,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2,0,0.36438015,6643 -155588,N#CCCCSc1nnnn1-c1cccc(Cl)c1,0,0.15568359,19368 -155592,Fc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.2526099,12357 -155595,CCCCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.24273272,13067 -155610,CS(=O)(=O)NCCC1=CCCCC1,0,0.2093957,15428 -155612,COc1cc(C)c(Cl)cc1S(=O)(=O)NCC1CCCO1,0,0.17136551,18209 -155617,C=CCNC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.16394657,18741 -155620,CCC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1,0,0.19613203,16386 -155629,CCOc1ccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1,0,0.28093752,10542 -155649,O=C1CCCN1c1cc(Cl)ccc1Cl,0,0.27371582,10947 -155654,COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.26013547,11846 -155675,COc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC,0,0.12890412,21167 -155678,O=C(Nc1ccon1)c1sc2ccccc2c1Cl,0,0.4483025,4123 -155693,COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl,0,0.38209033,6030 -155705,CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.33706886,7703 -155713,CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1,0,0.12228766,21543 -155720,COc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21,0,0.38078657,6067 -155721,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.36772606,6532 -155748,COc1cccc(NC(=O)C2CC(=O)N=C(N)S2)c1,0,0.14859363,19893 -155773,CC(C)Nc1nc2n(c(=O)n1)CCN2C(C)C,0,0.19690765,16315 -155777,NC(=O)C1(c2ccccc2)CCOCC1,0,0.2817116,10487 -155783,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18935433,16905 -155786,CS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.1503201,19773 -155788,COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1,0,0.25460628,12212 -155795,COC(=O)c1ccc(OCCn2cnc3ccccc3c2=O)cc1,0,0.26610592,11445 -155802,CCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21,0,0.35964063,6814 -155814,Cc1cc(NS(=O)(=O)c2ccc(Br)s2)no1,0,0.29395723,9796 -155824,CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.46902207,3625 -155835,O=c1c[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F,0,0.40802124,5211 -155838,CCC(=O)Nc1sccc1C(=O)OC,0,0.20566383,15688 -155888,Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCO2,0,0.3806618,6074 -155934,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1,0,0.22365966,14405 -155960,C=CCSc1nc2c(cc1C#N)CCC2,0,0.37750465,6170 -155969,O=C1CN2C(=N1)N(Cc1ccccc1)c1ccccc12,0,0.4038791,5330 -155996,COc1cc(C)c(S(=O)(=O)Nc2ccccc2F)cc1C,0,0.462267,3787 -156029,CCOC(=O)c1c(C)nn(Cc2ccccc2)c1N,0,0.3159311,8679 -156062,Cc1cc(NC(=O)Cc2cccs2)no1,0,0.19922228,16143 -156077,Cc1cc(C)nc(NC2=NCC(=O)N2c2cc(Cl)cc(Cl)c2)n1,0,0.3955967,5597 -156079,CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.22280627,14454 -156084,CC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.088754825,23004 -156117,COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1,0,0.28750974,10137 -156151,Fc1cccc(CN2CCCCCCC2)c1,0,0.22394083,14381 -156161,CS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,0,0.2619682,11731 -156163,COc1cc(NC(=O)Cc2cccs2)cc(OC)c1,0,0.26569048,11476 -156186,CCOc1ccc(NC(=O)CC2NCCNC2=O)cc1,0,0.21160142,15279 -156210,O=C(Nc1cccc(C(F)(F)F)c1)c1ccco1,0,0.17398685,18051 -156214,CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C,0,0.3480284,7261 -156229,COCC(=O)Nc1cccc2ccccc12,0,0.24154279,13145 -156254,O=C(COc1ccccc1)NC1CCN(Cc2ccccc2)CC1,0,0.26590502,11462 -156282,CCC(CC)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.110502765,22202 -156291,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,0,0.47916865,3426 -156294,CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O,0,0.12691279,21286 -156295,CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18982576,16872 -156306,Cc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F,0,0.4724091,3554 -156309,CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC,0,0.1777759,17764 -156314,CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.19399476,16547 -156320,CCc1c(O)nc(SCC(N)=O)n(-c2ccccc2F)c1=O,0,0.12910013,21150 -156325,Cc1ccc(S(=O)(=O)O)c(C)c1N1CCCC1=O,0,0.29364803,9817 -156351,Cc1ccc(SCC(=O)N2CCOCC2)cc1,0,0.114307195,21985 -156353,C=CCSc1nnc(C)n1-c1ccc(Cl)cc1,0,0.15632334,19323 -156358,O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1,0,0.49069604,3246 -156377,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)OCO2,0,0.1100997,22220 -156384,CNc1nc(OC)nc(N2CCOCC2)n1,0,0.33194578,7939 -156389,O=C(Nc1ccc(F)cc1F)c1ccco1,0,0.24595141,12847 -156408,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)no1,0,0.29076433,9960 -156410,CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.28013605,10589 -156428,CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.22538622,14289 -156447,COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1,0,0.21677661,14915 -156461,Clc1ccccc1OCc1nc(-c2ccncc2)no1,0,0.16444743,18706 -156489,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccs1,0,0.31848985,8555 -156496,CC(NS(=O)(=O)c1ccc(Br)cc1)C(N)=O,0,0.24948563,12604 -156499,CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1,0,0.22345436,14420 -156518,C=CCn1c(SCc2ccccc2)nnc1-c1cccnc1,0,0.1733319,18090 -156532,CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1,0,0.41908607,4893 -156537,COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2,0,0.3334549,7868 -156554,COc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,0,0.116513416,21873 -156630,Cc1ccc(O)c(NC(=O)c2ccco2)c1,0,0.34537518,7360 -156635,Cc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1,0,0.11228041,22123 -156657,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)c1,0,0.21815972,14819 -156665,Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc2nsnc12,0,0.6560755,1066 -156706,COc1cccc(OC)c1C(=O)NCCN1CCN(C(=O)c2c(OC)cccc2OC)CC1,0,0.26803344,11320 -156713,Cc1nc2ccccc2c(=O)n1NS(C)(=O)=O,0,0.18699497,17073 -156714,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12,0,0.17744495,17790 -156725,COc1cccc(N2CC(C(=O)NC3CCCCC3)CC2=O)c1,0,0.11939956,21709 -156767,Cn1nc(C(=O)N2CCOCC2)c2ccccc2c1=O,0,0.16710342,18519 -156771,CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0,0.2056493,15690 -156786,CCCCCc1nnc(NC(=O)Cc2cccs2)s1,0,0.1876989,17018 -156794,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.20026276,16083 -156795,CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12,0,0.48465464,3332 -156796,O=C(C1CCCCC1)N1CCN(c2ccccc2F)CC1,0,0.23795293,13367 -156811,CCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.13814293,20559 -156821,CC(=O)N(c1ccc(C(C)C)cc1)C1C=CS(=O)(=O)C1,0,0.16942526,18357 -156826,COc1ccc(CC(=O)Nc2ccc(OC)c(NC(=O)c3ccco3)c2)cc1,0,0.3359747,7750 -156831,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,0,0.20520419,15722 -156863,CN(C)C(=O)c1ccccc1-c1ccccc1,0,0.33250937,7917 -156867,CCn1c(SCCC#N)nnc1-c1ccncc1,0,0.13563964,20733 -156870,CC(=O)c1sc2nc(SCC(=O)N3CCCCC3)[nH]c(=O)c2c1C,0,0.098290026,22708 -156873,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.1467739,20015 -156883,CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc2c(c1)OCO2,0,0.1373545,20618 -156885,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1,0,0.20079616,16042 -156891,Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,0,0.5270244,2653 -156902,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccco1,0,0.22252256,14467 -156906,COC(=O)c1ccc(C(=S)N2CCOCC2)cc1,0,0.20712575,15591 -156914,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,0,0.2483155,12684 -156929,COC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,0,0.21617262,14972 -156941,CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc21,0,0.534607,2532 -156970,CCCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1,0,0.24184453,13125 -156979,COCCSc1ccccc1C(=O)NCC1CCCO1,0,0.111813635,22149 -156981,CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1,0,0.38545126,5927 -156999,COc1cccc(=O)c2c(C)n(C)c(C)c12,0,0.474845,3513 -157001,CCOC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19513671,16452 -157002,COc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC,0,0.21116468,15314 -157031,CC(=O)Oc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1,0,0.20542197,15706 -157051,CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.17153552,18202 -157055,O=C(c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1,0,0.20425943,15795 -157062,Cc1ccc(SCCNC(=O)C(C)C)cc1,0,0.12556398,21368 -157093,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1,0,0.21652018,14942 -157101,O=C(Nc1c(F)cc(F)cc1Br)c1cccnc1,0,0.36956897,6476 -157109,Cc1nn(-c2ccccc2)c(CC(C)(C)C(=O)O)c1C(=O)O,0,0.1471786,19988 -157110,CC(C)(C)c1cc(CN2CCN(CCO)CC2)cc(C(C)(C)C)c1O,0,0.31312716,8825 -157119,COCCNC(=O)c1cc2sc3ccccc3c2s1,0,0.31229663,8861 -157129,CCOC(=O)CSc1nc(C)cc(=O)[nH]1,0,0.131252,21047 -157140,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1,0,0.20055988,16058 -157176,O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)n1nc(C(F)(F)F)nc1N2,0,0.55951,2122 -157186,CCOc1ccccc1NC(=O)C1CC2CCCC(C1)C2=O,0,0.1975974,16270 -157205,Cc1cc(=O)[nH]c(SCC(=O)Nc2nnc(CC(C)C)s2)n1,0,0.16161682,18923 -157211,Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1,0,0.3078267,9076 -157216,CCc1c(C)c2ccc(OCC(=O)OC(C)C)c(C)c2oc1=O,0,0.38053364,6079 -157263,Nc1c(-c2ccccc2)n[nH]c1-c1ccccc1,0,0.5128266,2881 -157327,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Cl)cc1,0,0.2137611,15138 -157406,Cc1cc(Cl)ccc1OCCCC(=O)N1CCOCC1,0,0.12576088,21356 -157411,Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2,0,0.26547477,11497 -157414,CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.30359495,9294 -157435,COc1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1,0,0.25219497,12388 -157438,COc1cccc(CNC(=O)c2ccccc2N)c1,0,0.24145181,13147 -157445,Cc1cc(C)c(C#N)c(N2CCCC2)n1,0,0.3307203,7984 -157447,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1,0,0.16243841,18858 -157464,CN(c1cccc(NS(=O)(=O)c2cccs2)c1)S(C)(=O)=O,0,0.16605459,18586 -157491,CCOC(=O)Nc1ccc(NC(=O)c2c(OC)cccc2OC)cc1,0,0.23846579,13333 -157507,COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.13655503,20665 -157508,COC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)[nH]n2c1=O,0,0.33121085,7964 -157514,Cc1ccccc1NC(=O)CCN1CCCCCC1,0,0.19337913,16604 -157527,Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1,0,0.31703174,8627 -157576,CCOc1cc(S(=O)(=O)NCc2cccs2)ccc1Cl,0,0.30609402,9162 -157577,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCO2,0,0.27890453,10648 -157599,Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,0,0.17590533,17916 -157602,Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1,0,0.20793599,15527 -157604,CC(C)COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl,0,0.41726804,4936 -157634,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1Cl,0,0.21807793,14825 -157662,CCCC(CCC)C(=O)Nc1ccncc1,0,0.1650678,18654 -157676,Cc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1,0,0.2178284,14845 -157691,CCOC(=O)Cc1csc(NC(=O)C2C3C=CC(C3)C2C(=O)O)n1,0,0.08139226,23209 -157700,Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccnc2)c1,0,0.16018924,19011 -157714,CC(C)Nc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1,0,0.23844723,13335 -157720,CCCn1nnc(NC(=O)c2cc3ccccc3o2)n1,0,0.30336466,9310 -157726,CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1cccc(C(F)(F)F)c1,0,0.14421672,20169 -157733,CCOC(=O)C1CCN(C2CC(=O)N(c3ccc(OCC)cc3)C2=O)CC1,0,0.14359343,20203 -157734,COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0,0.19102351,16770 -157768,Brc1ccc(-c2nc(-c3ccccc3)no2)o1,0,0.11843654,21761 -157781,O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,0,0.18593684,17150 -157793,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2,0,0.44300976,4248 -157808,COc1ccccc1N(CC(=O)Nc1ccc(F)c(F)c1)S(C)(=O)=O,0,0.33301762,7891 -157882,CCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1,0,0.09767591,22731 -157896,CCCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.25669834,12081 -157898,COc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1,0,0.2406089,13214 -157905,COc1ccc(OC)c(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1,0,0.31755215,8601 -157935,O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1,0,0.33453557,7815 -157936,CCc1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.39670387,5550 -157937,O=C(NCc1ccco1)c1cc(-c2ccccc2)on1,0,0.33412278,7832 -157941,COC(=O)c1cccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1,0,0.13153265,21027 -157946,CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1,0,0.20911258,15449 -157953,Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1,0,0.78651434,326 -157962,O=C(O)CSC12CC3CC(C1)CC(C(=O)O)(C3)C2,0,0.08747599,23048 -157964,COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1,0,0.66887945,939 -157981,CCOc1cc(C(=O)Nc2cc(C)on2)cc(OCC)c1OCC,0,0.33758327,7682 -158017,Cc1ccc(-n2nnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.12827006,21198 -158033,CCOc1ccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)cc1,0,0.21556756,15017 -158043,CCCc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1,0,0.34625626,7319 -158075,O=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.14536002,20098 -158101,CCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,0,0.21886913,14755 -158109,COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)n2)c2ccccc12,0,0.55180204,2231 -158114,COC(=O)Nc1ccc(OC)c(OC)c1,0,0.2777547,10718 -158117,CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1,0,0.32522476,8251 -158135,CCOC(=O)c1sc(-c2ccccc2)cc1N,0,0.3272066,8150 -158158,O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1,0,0.35364196,7033 -158169,Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O,0,0.22070935,14600 -158176,O=C1c2ccccc2C(=O)N1CCCOc1ccccc1,0,0.31599095,8676 -158204,Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1,0,0.15631558,19324 -158208,Cc1ccc(OCn2c(=O)sc3ccccc32)cc1,0,0.45491782,3953 -158217,Fc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,0,0.3466671,7313 -158219,O=C(c1ccc(Cl)s1)N1CCc2ccccc21,0,0.37602374,6221 -158224,CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O,0,0.17695709,17831 -158248,COC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C,0,0.27849552,10676 -158249,CCn1cnc2sc(C(=O)O)c(C)c2c1=O,0,0.14810699,19928 -158252,CSc1ccccc1NC(=O)c1ccncc1,0,0.26939136,11244 -158256,CC(C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1,0,0.26203904,11728 -158292,N#CC1=C(N)OC2=C(C(=O)CCC2)C1Cc1ccccc1,0,0.4511732,4056 -158326,COCCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0,0.16399862,18739 -158331,COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1,0,0.4021724,5375 -158339,CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1,0,0.23083396,13892 -158371,CC(=O)c1c(C)nn(CC(O)COc2ccc3c(c2)CCC3)c1C,0,0.23680554,13448 -158379,CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1,0,0.105152935,22437 -158391,O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCOCC1,0,0.2134831,15159 -158398,CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O,0,0.22058082,14611 -158409,CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(OC)c(OC)c1,0,0.16895565,18395 -158425,CC(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1,0,0.20221934,15934 -158436,COC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1,0,0.37534755,6250 -158442,CCOc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,1,0.40195897,5383 -158445,CCOC(=O)C1CCCN(CCCc2ccccc2)C1,0,0.2020726,15948 -158450,O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCOCC1,0,0.21143053,15292 -158471,C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1,0,0.33025935,8002 -158521,CCOC(=O)c1c(N)n[nH]c1-c1ccc(OC)cc1,0,0.36416468,6651 -158524,CCOc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.2557974,12137 -158532,CCOc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.18756384,17029 -158542,Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1,0,0.34368524,7421 -158549,CCc1ccccc1N1CC(C(=O)O)CC1=O,0,0.1384475,20543 -158555,CCC(=O)c1ccc(OCCSc2ncccn2)cc1,0,0.25252584,12368 -158560,CC(C)(Oc1cccc2ccccc12)C(=O)O,0,0.3219174,8400 -158581,CCOC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OCC)c1,0,0.16031848,19005 -158587,CCN(CC)S(=O)(=O)c1ccc(F)cc1,0,0.2594456,11901 -158646,CCNc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1,0,0.16855203,18415 -158648,CCOC(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1,0,0.2689968,11266 -158682,CCOC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.17355971,18077 -158699,Cn1c(NCc2ccco2)nc2ccccc21,0,0.24315172,13040 -158729,CCOC(=O)c1cnc2sccn2c1=O,1,0.15465611,19449 -158731,COC(=O)c1cn(C(=O)OC)c2ccccc12,0,0.2145465,15094 -158758,O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1O,0,0.16009755,19015 -158790,Cc1nc(NCc2ccco2)nc2c1C(=O)CC(C)C2,0,0.5425728,2388 -158823,CCCC(=O)Nc1ccc(C(=O)NCC(=O)OCC)cc1,0,0.117325366,21831 -158824,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.103685856,22501 -158844,COc1c(C)cc(Br)cc1C(=O)O,0,0.12614988,21324 -158847,C/C(=C\C(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.47326216,3540 -158853,CCOc1ccccc1C(=O)NCc1ccc2c(c1)OCO2,0,0.23402408,13664 -158860,COc1cccc(CNc2cccc3cccnc23)c1O,0,0.78770125,317 -158897,COc1cccc(N2CCN(C3CCCC(C)C3)CC2)c1,0,0.2440324,12979 -158911,CC(NC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.17748837,17784 -158928,Cc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1,0,0.4005913,5425 -158933,CCOC(=O)Cc1csc(NC(=O)c2cccc(OC)c2)n1,0,0.19142483,16741 -158934,CC(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1,0,0.2742894,10911 -158938,CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,0,0.2734764,10959 -158941,CN(c1ccccc1C(=O)N1CCc2ccccc2C1)S(C)(=O)=O,0,0.33908382,7625 -158952,NC(=O)CS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCC1,0,0.060614005,23521 -158968,O=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1,0,0.15822516,19162 -158982,Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21,0,0.6873215,795 -159009,COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1OC,0,0.2048234,15747 -159027,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1,0,0.30921525,9007 -159034,CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1,0,0.27605614,10810 -159075,CCOC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.18569669,17173 -159081,CCC(Sc1nnnn1C)C(=O)Nc1nccs1,0,0.16202809,18894 -159082,O=S(=O)(Cc1ccccc1)N1CCCCCC1,0,0.24093305,13191 -159093,COc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1,0,0.56443375,2056 -159107,COc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2ncnn21,0,0.4760522,3493 -159114,Cc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O,0,0.18125685,17497 -159116,CCN=C1SC(CC(=O)Nc2ccccc2OCC)C(=O)N1CC,0,0.1328817,20931 -159119,CCCc1nnc(SCc2ccc(OC)cc2)n1N,0,0.16503765,18656 -159142,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.17216676,18164 -159152,CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.15815324,19169 -159160,CCN(CC)C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,0,0.11340681,22045 -159200,COc1ccccc1CCNC(=O)C1CCCO1,0,0.19020824,16848 -159201,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(C)C,0,0.17920564,17641 -159211,COc1ccc(CCC(=O)N2c3ccccc3CC2C)cc1,0,0.31173778,8886 -159234,CCCCN(CC)C(=O)c1ccc(Cl)c(Cl)c1,0,0.26265943,11687 -159253,COC(=O)c1cc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc(C(=O)OC)c1,0,0.23328291,13718 -159261,C=CCN(CC=C)C(=O)Nc1cc(Cl)ccc1OC,0,0.14435865,20156 -159273,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.4603222,3835 -159274,COC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.16385134,18743 -159282,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c3ccccc23)C1,0,0.20898885,15459 -159301,CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0,0.1746796,17999 -159308,COCCCNCCOc1cc(C(C)C)ccc1C,0,0.31075367,8927 -159314,O=C(Nc1cccnc1)c1c(F)cccc1F,0,0.2336786,13683 -159325,O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Br)cc1,0,0.32436723,8286 -159336,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1,0,0.37555048,6242 -159337,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1,0,0.13354743,20883 -159351,CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.29690176,9657 -159353,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C,0,0.23441379,13638 -159390,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1OC,0,0.10362581,22505 -159392,O=S(=O)(c1ccccc1)N1CCN(C2CCCCCCC2)CC1,0,0.18761891,17023 -159429,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccccc1F,0,0.22667703,14199 -159439,Cc1sc2nc(SCC(=O)N(C)C)[nH]c(=O)c2c1C,0,0.11432102,21982 -159441,N#Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O,0,0.6665233,961 -159496,Cn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21,0,0.39622238,5567 -159499,CCSCCNC(=O)c1cncc(Br)c1,0,0.15733156,19228 -159511,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCC1,0,0.4486498,4109 -159514,O=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1,0,0.22110109,14566 -159526,Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCCC2)C2CCCCC2)c(C)c1,0,0.11817616,21782 -159546,Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12,0,0.43007714,4618 -159560,CCOCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.3220943,8385 -159562,O=C1CSC(=Nc2cc(Cl)ccc2Cl)N1,0,0.49664876,3134 -159567,Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N,0,0.622433,1360 -159586,CCc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1,0,0.4839592,3344 -159596,O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1,0,0.3924497,5701 -159598,CCOC(=O)Cc1csc(NC(=O)c2cccnc2)n1,0,0.17016418,18301 -159607,OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1,0,0.17474242,17998 -159618,COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1,0,0.2728691,11000 -159632,O=C(NCCOc1ccccc1)c1cc2ccccc2o1,0,0.28163362,10493 -159637,CCN(CC)C(=O)C1=C(C)NC(=O)NC1c1c(F)cccc1Cl,0,0.3234239,8332 -159639,Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1,0,0.36147586,6742 -159657,CCOc1cccc(NC(=O)C2CC(=O)N(C)C2)c1,0,0.23398337,13669 -159661,COc1ccccc1CC(=O)N1CCCC1,0,0.17177768,18186 -159670,CCc1ccccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.22563809,14267 -159681,Cc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)no1,0,0.4337435,4512 -159687,O=C(Cc1ccccc1)Nc1ccc(C(=O)O)cc1,0,0.12225802,21547 -159712,CCN(C(=O)c1cccc(F)c1)c1ccccc1C,0,0.32742655,8137 -159738,COc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1,0,0.14952418,19827 -159748,Nc1nc(-c2nc3ccccc3[nH]2)cs1,0,0.5133357,2874 -159749,O=C(NCc1ccccn1)c1cc2cc(Br)ccc2oc1=O,0,0.26875016,11280 -159757,Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1,0,0.14707878,19995 -159760,COC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC,0,0.16565642,18623 -159776,Cc1ccc2cccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2n1,0,0.3609678,6764 -159779,CCOc1cc(-c2conc2N)cc(OCC)c1OCC,0,0.43518063,4469 -159798,CCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,0,0.29820427,9590 -159807,CC(O)c1nc2ccccc2n1C/C=C/c1ccccc1,0,0.54554516,2341 -159808,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1,0,0.37081873,6426 -159836,CCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2ccccc2C#N)n1,0,0.173713,18068 -159854,Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)no1,0,0.25208342,12399 -159866,CCCC(CCC)n1[nH]c(=O)c2c(C)cc(C)nc21,0,0.2739652,10934 -159905,CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC,0,0.22985098,13967 -159919,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)C1,0,0.11800443,21788 -159928,CN=C1SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C,0,0.15278213,19585 -159951,CCNS(=O)(=O)c1cc(Br)ccc1OC,0,0.23348893,13704 -159973,CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.5244949,2691 -159981,CCOCCCNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1,0,0.17881319,17684 -159990,Cc1ccccc1N1CCN(C(=O)C2CCCCC2)CC1,0,0.25057766,12512 -159995,CC(=O)c1cccc(NC(=O)NC(C)C2CCCO2)c1,0,0.12756959,21241 -160007,CCCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1,0,0.18056844,17553 -160010,CCN1C(=O)c2c(C)nc3ccccc3c2C1=O,0,0.27145806,11103 -160016,CCN(CC)CCn1c(NCc2ccc(OC)cc2)nc2ccccc21,0,0.37066898,6430 -160056,Cc1cccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccccc2)c1,0,0.15639226,19315 -160065,CCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1,0,0.20466019,15762 -160108,CCSc1nnc(NC(=O)c2csc(C)c2)s1,0,0.22941041,13994 -160109,COC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1,0,0.23175599,13822 -160117,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCC1CCCO1,0,0.15802516,19181 -160129,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1,0,0.13689017,20646 -160131,COC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1,0,0.22314258,14439 -160155,COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.1783731,17721 -160161,CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1,0,0.16186936,18905 -160169,COc1cc(NC(=O)C2CC=CCC2C(=O)O)c(OC)cc1Cl,0,0.1933085,16609 -160182,Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O,0,0.6118784,1462 -160191,COC(=O)C(O)(CC(=O)Nc1ccc(Cl)cc1F)C(F)(F)F,0,0.24767998,12722 -160206,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1C,0,0.12808986,21207 -160212,O=C(O)c1ccccc1C(=O)Nc1ccccn1,0,0.122454755,21532 -160215,COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1,1,0.104286544,22474 -160224,COc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O,0,0.28015095,10588 -160238,CCOCC(=O)NCc1ccc2c(c1)OCO2,0,0.17094842,18235 -160243,O=C(CCNc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1,0,0.1549312,19427 -160249,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,0,0.08219594,23193 -160252,O=C(NCCCn1ccnc1)NC(C(F)(F)F)C(F)(F)F,0,0.21659616,14930 -160264,CCOCCCNC(=O)CCCOc1ccccc1,0,0.16558687,18626 -160308,Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1-c1ccccc1,0,0.36941326,6482 -160310,CN(C)S(=O)(=O)N1CCc2ccccc21,0,0.25412625,12255 -160327,CCc1ccccc1Nc1nc(=O)[nH]nc1C,0,0.39697757,5536 -160332,CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.27346182,10961 -160349,CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1,0,0.27251986,11030 -160371,CCOC(=O)c1c(C)nc2ccccn12,0,0.23157664,13835 -160373,COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1,0,0.16686377,18533 -160374,CCOC(=O)/C(C(N)=NC(C)C)=C(\O)c1ccccc1,0,0.3719762,6385 -160375,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2,0,0.4432071,4241 -160381,Clc1ccc(CSc2ncccn2)cc1,0,0.27227157,11047 -160384,CC(=O)c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1,0,0.20250683,15913 -160417,O=C(c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.24090946,13193 -160427,COc1ccc(F)cc1S(=O)(=O)NC1CCCCCC1,0,0.14955851,19823 -160433,CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.30089632,9441 -160452,Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O,0,0.19421926,16529 -160474,Clc1ccccc1OCc1nc(-c2ccccn2)no1,0,0.32071126,8452 -160481,O=C(Nc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1,0,0.36106572,6759 -160482,CCOCCc1nnc(NC(=O)COC)s1,0,0.16038202,18999 -160483,Cc1cc(Cl)c(S(=O)(=O)N2CCSCC2)cc1OCC(N)=O,0,0.13442253,20827 -160502,CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12,0,0.30459556,9247 -160504,CCc1cccc(NC(=O)c2ccc(Br)o2)c1,0,0.18253371,17389 -160525,Cc1occc1C(=O)NC(C)C1CCCO1,0,0.19023843,16844 -160531,O=C(O)CCN1C(=O)c2ccccc2C1=O,0,0.10041517,22620 -160532,Cc1ccc(C)c(N(CC(=O)N(C)C)S(C)(=O)=O)c1,0,0.2803417,10572 -160544,COC(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.16232622,18868 -160546,C=CCc1cccc2cc(C(=O)NC)c(=O)oc12,0,0.26979053,11221 -160554,CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccccc1,0,0.2299877,13956 -160584,Nn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.25709775,12057 -160593,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1,0,0.233328,13716 -160632,CC1CC(C)CN(c2oc(-c3ccco3)nc2C#N)C1,0,0.24902147,12631 -160634,CC(C)CC(=O)NCC(C)NC(=O)CC(C)C,0,0.22135642,14550 -160661,COc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.4623086,3785 -160699,COC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1,0,0.36210603,6722 -160733,COc1ccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC,0,0.24727058,12755 -160734,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C,0,0.34691527,7302 -160759,CNC(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.17830457,17724 -160760,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1,0,0.13406157,20850 -160768,O=C1CC(c2ccccc2)C(=O)N1c1cccc(O)c1,0,0.22280255,14455 -160771,CCNc1nc(N)nc(Oc2ccc(OCCOc3ccc(Cl)cc3Cl)nn2)n1,0,0.26744902,11356 -160777,OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1,0,0.13413222,20846 -160796,Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(N)=O,0,0.11707243,21844 -160822,CCOC(=O)C1CCCN(Cc2cccc(Cl)c2)C1,0,0.2277041,14133 -160828,O=c1ccnc(SCc2ccccc2Cl)[nH]1,0,0.1708326,18242 -160853,COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)cc1,0,0.6699296,927 -160857,CN(C(=O)COc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1,0,0.16796052,18456 -160869,CCOC(=O)Nc1nc(C)c(C(=O)N(C)C)s1,0,0.2858607,10230 -160878,CCn1c(C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.26189873,11733 -160903,CCC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.19408154,16541 -160927,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1C,0,0.115817964,21906 -160929,CC(=O)c1cccc(NC(=O)COc2ccccc2)c1,0,0.16281232,18821 -160948,COC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1,0,0.14443956,20153 -160997,CCOc1ccccc1Nc1nc(N)nc(CSc2nccc(C)n2)n1,0,0.3614313,6744 -161002,Cc1cc(=O)n(CC(C)C)c(O)c1C#N,0,0.2150779,15052 -161003,O=C(O)C1CCCCC1C(=O)NCCc1ccc(Cl)cc1,0,0.15710053,19253 -161017,CCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12902518,21156 -161053,O=C(CN1CCOCC1)NCc1ccccc1,0,0.22623849,14228 -161078,O=C(Nc1ccon1)c1sc2cc(F)ccc2c1Cl,0,0.39278728,5687 -161090,CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1,0,0.13536824,20757 -161102,COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1,0,0.40247634,5366 -161108,CCOc1ccc(OCC)c2sc(C)nc12,0,0.43355036,4520 -161121,O=C(O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.18627732,17125 -161152,Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)O,0,0.052329794,23578 -161161,Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,0,0.23601937,13511 -161175,O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12,0,0.16848156,18423 -161183,CCNC(=O)C(C)Sc1ccc(Cl)cc1,0,0.16706976,18521 -161213,CCCCSc1nnc(CCC)n1N,0,0.12771355,21235 -161215,Cc1c(C(=O)N2CCCCCC2)oc2ccccc12,0,0.2526176,12356 -161254,Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(Cl)cc2)no1,0,0.26816973,11312 -161286,CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.26718798,11374 -161299,COc1cc(OC)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OC,0,0.24073462,13204 -161308,COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC,0,0.43414757,4502 -161314,COC(=O)CC1=Nc2ccccc2NC(=O)C1,0,0.22139755,14545 -161316,CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC,0,0.1485627,19897 -161321,CCOc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,0,0.60879666,1505 -161331,Cc1cc(C)n(CC(=O)NC2CCCCC2)n1,0,0.17759849,17776 -161333,O=C(Nc1cccnc1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1,0,0.34295473,7449 -161339,COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1OC,0,0.37084725,6425 -161368,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,0,0.13038279,21089 -161372,c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.12528023,21384 -161387,COc1cc(C)nc(NS(=O)(=O)c2ccccc2)n1,0,0.26913264,11260 -161397,CC(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2C,0,0.2546924,12206 -161441,COc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.14997187,19794 -161479,Oc1ccccc1CN1CCCN(Cc2ccccc2O)C1,0,0.34502143,7379 -161506,CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.28052172,10564 -161511,O=C(NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCO2,0,0.11901541,21727 -161523,COC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.20107508,16013 -161605,Cc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1,0,0.43354696,4521 -161617,O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.23549598,13561 -161629,CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,0,0.32015052,8484 -161639,Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCC(C)C,0,0.13979115,20454 -161654,O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.16351642,18776 -161670,CC(C)CNc1cc(=O)n(C)c(=O)n1C,0,0.14506292,20117 -161672,COC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC,0,0.18944894,16896 -161674,CC(C)C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,0,0.2185409,14781 -161710,CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1,0,0.30523744,9213 -161729,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(O)cc1,0,0.23108293,13873 -161731,Cc1nnc(SCC(=O)N2CCCCC2)s1,0,0.08654816,23074 -161732,CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.31291425,8831 -161749,CC(C)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,0,0.34424847,7409 -161754,COc1cc(OC)cc(C(=O)NCc2cccnc2)c1,0,0.17751102,17781 -161760,CCC(C)Nc1nc(SC(C(C)=O)C(C)=O)nc(N(C)C)n1,0,0.15777022,19199 -161768,CN(c1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1,0,0.2596918,11884 -161791,CS(=O)(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1,0,0.26429713,11572 -161827,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1,0,0.16077922,18976 -161838,CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1,1,0.46333373,3760 -161855,C=CCn1nnnc1SCC(=O)Nc1cccc(OC)c1,0,0.103801936,22496 -161882,CCCc1cc(=O)[nH]c(Nc2ccc(OC)c(Cl)c2)n1,0,0.3968927,5541 -161892,CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,0,0.33898652,7627 -161898,C=CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21,0,0.43124026,4585 -161905,CS(=O)(=O)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.18705218,17069 -161922,CCc1noc(C)c1C(=O)N1CCOCC1,0,0.17515531,17966 -161926,c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1,0,0.044083446,23611 -161929,Cc1ccc(C(C)C)c(OCCNS(C)(=O)=O)c1,0,0.29924747,9526 -161945,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCC2,0,0.4135524,5058 -161958,O=C(O)C1CCCCC1C(=O)NCCc1cccc(Cl)c1,0,0.14333308,20219 -161976,COc1ccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1OC,0,0.32493034,8260 -161995,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,0,0.11539135,21931 -162006,Cn1ccnc1SCC(=O)Nc1cccc2ccccc12,0,0.3615701,6740 -162031,O=C(Nc1nccs1)c1ccc(COc2ccc(F)cc2)o1,0,0.24141057,13154 -162054,CCOc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O,0,0.31625846,8664 -162075,CCCCCCC(=O)Nc1ccc(Cl)cn1,0,0.30922335,9005 -162100,CCC(=O)Nc1ccccc1Oc1ccccc1,0,0.2612529,11772 -162103,O=C(Nc1ccc(F)c(F)c1)NC1CCCCC1,0,0.2156701,15003 -162105,Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,0,0.46055475,3827 -162111,Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1,0,0.14239602,20280 -162120,Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.09725308,22748 -162131,CC(C)(C)c1cc(C(=O)NCc2ccccc2)ccn1,0,0.20192578,15962 -162138,NC(=O)CSCc1ccc(Br)cc1,0,0.15666126,19288 -162169,COc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12,0,0.24828213,12686 -162172,CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC)cc2)cc1,0,0.25672257,12080 -162179,O=C(CNC(=O)c1cccs1)NC1=NCCS1,0,0.11492969,21957 -162182,CC(Oc1ccc(Br)cc1)C(=O)N1CCc2ccccc21,0,0.3523055,7078 -162192,CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.36569795,6598 -162196,O=C(NCCCN1CCOCC1)c1c(F)cccc1F,0,0.20014521,16086 -162235,COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1,0,0.3574913,6887 -162243,COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)CC(=O)N2,0,0.6615228,1016 -162264,O=C(CCN1CCc2ccccc2C1)Nc1ccc(F)cc1,0,0.22606638,14241 -162315,CCOC(=O)NC(=O)CSc1nnc(C)s1,0,0.11668196,21864 -162332,O=c1cc(O)nc(SCc2ccccc2)[nH]1,0,0.2357536,13534 -162335,O=C(NC1CCCC1)c1ccc(Br)s1,0,0.27717015,10753 -162344,CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1,0,0.28098458,10535 -162349,CCOc1ccc(NS(=O)(=O)N(C)C)cc1,0,0.25116962,12467 -162350,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,0,0.21899128,14746 -162362,Cc1nc(CC(=O)O)c(-c2ccccc2)s1,0,0.32079637,8448 -162367,C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)c(OC)c1,0,0.43350935,4523 -162396,CNC(=O)c1ccc(OCc2ccccc2)c(OC)c1,0,0.23672521,13453 -162405,O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1,0,0.2542262,12249 -162429,CCN(CC)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(C)c1,1,0.7354701,549 -162438,CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCC(C)C,0,0.10090765,22608 -162462,Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.14136769,20349 -162466,COC(=O)CSc1nnc(-c2sc3cc(OC)ccc3c2Cl)n1C,0,0.24171019,13135 -162486,CC(NC(=O)Nc1ccccc1O)(C(F)(F)F)C(F)(F)F,0,0.17046271,18281 -162494,O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1,0,0.29010475,9985 -162523,O=c1ccn(Cc2ccccc2Cl)cc1,0,0.26263377,11693 -162543,COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1,0,0.38398775,5967 -162554,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Br)s1,0,0.19679292,16326 -162558,CCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C,0,0.42538995,4736 -162577,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCC1CCCO1,0,0.19742717,16286 -162578,Cc1cccc(NS(=O)(=O)c2cccs2)n1,0,0.26276806,11681 -162592,CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl,0,0.2626426,11691 -162600,Cc1nc(CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cs1,0,0.26930195,11251 -162602,O=C(O)CCC(=O)c1cccc2ccccc12,0,0.1931898,16618 -162609,CCOc1ccc2nc(C(C)O)[nH]c2c1,0,0.34775567,7274 -162610,O=S(=O)(Cc1ccccc1)NCc1ccccn1,0,0.24689092,12782 -162620,Nc1nnc(SCc2ccccc2Cl)s1,0,0.07731784,23302 -162636,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.35208887,7081 -162638,CCOc1ccc2[nH]c(S(=O)(=O)CC)nc2c1Cl,0,0.3068063,9124 -162655,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1,0,0.20903686,15454 -162675,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccccc2F)=NO1,0,0.4846217,3335 -162687,O=C1CC2(CCCC2)Oc2ccc(F)cc21,0,0.14446561,20149 -162697,CC(C)(C)CN1C(N)=NC[C@@H]1Cc1ccccc1,0,0.14095753,20377 -162699,CCC(C)[C@H]1CN=C(N)N1CC1CCCCC1,0,0.11234477,22119 -162706,CCCCN1C(N)=NC[C@@H]1CCCCN,0,0.14678816,20013 -162716,COc1ccc(C2=NOC(C)(c3nnc(-c4ccncc4)o3)C2)cc1,0,0.19607057,16389 -162726,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccccc2)=NO1,0,0.21856225,14780 -162735,CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,0,0.119806916,21680 -162755,COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.24016324,13246 -162761,COC(=O)[C@@H]1[C@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1C,0,0.24510589,12906 -162770,CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)OC)[C@H]1C,0,0.18383658,17296 -162772,CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C,0,0.16270867,18830 -162797,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccc(OC)cc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.3911015,5733 -162816,COC(=O)[C@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.23834257,13343 -162839,CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C,0,0.11426116,21987 -162870,CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2cccnc2)=NO1,0,0.17577943,17924 -162873,COc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.31313625,8823 -162874,Cc1ccc(C2=NOC(c3nnc(-c4ccccc4)o3)C2)cc1,0,0.31313625,8824 -162879,O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1,0,0.7032297,687 -162897,C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O,0,0.20974058,15413 -162901,CNC(=O)c1cc2c(cn1)[nH]c1ccccc12,0,0.5125088,2888 -162903,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,0.29402304,9791 -162924,NC(CS(=O)O)C(=O)O,0,0.2288993,14031 -162944,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccc(OC)c1,0,0.09219345,22905 -162951,CCOC(=O)C(=CNc1ccc(O)c(C(=O)OC)c1)C(=O)OCC,0,0.41534382,5006 -162958,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(OC)cc1,0,0.10944819,22252 -162978,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)O)N1C(=O)c1ccccc1,0,0.33580846,7757 -162981,CCOC(=O)C1=C(C)NC(=O)NC1C(C)C,0,0.1180416,21787 -162993,CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1Cl,0,0.15271288,19592 -163002,CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC,0,0.23339783,13709 -163013,CCCNC(=O)c1onc(CSc2ccccc2)c1C(=O)NCCC,0,0.12077686,21640 -163025,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc(C)cc1,0,0.11890655,21735 -163029,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)NC(=O)N1CCCC(=O)O,0,0.14053053,20403 -163046,CCOC(=O)C1CCCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)C1,0,0.10038775,22622 -163050,CCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(CC)CC)cc1,0,0.4369374,4423 -163074,COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cc(OC)c(OC)c(OC)c4)n3)cc2)cc1,0,0.46206027,3795 -163113,CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.35268766,7065 -163122,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(OC)cc4)c(=S)[nH]c3c2)CC1,0,0.27073464,11158 -163138,c1ccc(-c2nc(C3CCCCC3)c3ccccc3n2)cc1,0,0.33016524,8008 -163161,CC[C@@]12C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@H](c1cccc(C)c1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12,0,0.08299337,23174 -163166,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.083685026,23148 -163188,CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1cccc(Br)c1,0,0.45703292,3907 -163190,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.11423215,21993 -163195,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccncc3)=NO2)(C(=O)O)CC1,0,0.2508822,12486 -163208,CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12,0,0.07653895,23319 -163220,COc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)NC(C)C)c1,0,0.17779034,17763 -163246,CC(C)c1nc2c(s1)CCc1onc(-c3ccc(Cl)cc3)c1-2,0,0.58459896,1805 -163252,O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1C1CCCCC1,0,0.19065982,16807 -163258,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C)cc4)C(=O)N23)cc1,0,0.21799554,14830 -163268,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(OC)cc4)C(=O)N23)cc1,0,0.18910922,16919 -163295,C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.5387044,2459 -163335,Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,0,0.7232731,588 -163337,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H](O)C[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,0,0.25010958,12555 -163362,CC[C@H]1CC2CN3CCc4c([nH]c5cc(OC)ccc45)[C@](C(=O)OC)(C2)[C@H]13,1,0.34995246,7161 -163397,CCCC[C@@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.18129425,17490 -163401,Oc1ccc(C[C@@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1,0,0.36959255,6474 -163419,O=C(NCc1cccc(C(F)(F)F)c1)C1CC2Cn3c(nc4ccccc43)C2N1Cc1ccccc1,0,0.3631157,6689 -163423,CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C2(C)CC2)CC1,0,0.14627829,20043 -163444,C=C1CCN(c2ccc(C(=O)NCc3ccc(OC)cc3)cc2[N+](=O)[O-])CC1,0,0.32571563,8229 -163447,CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)O)CC1,0,0.28531083,10263 -163460,c1ccc(-n2nnc(-c3nccs3)n2)cc1,0,0.2309939,13883 -163463,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1,0,0.2044893,15775 -163470,COc1ccc(C(=O)Nc2c(O)ccc3ccccc23)cc1,0,0.6504147,1103 -163499,COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)C2C1CC[C@]2(C)O,0,0.47921857,3424 -163509,CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,0,0.22409256,14372 -163515,COCOc1ccc(C=O)cc1OCOC,0,0.4594237,3860 -163524,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20898095,15460 -163540,O=C(CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)N1CCCC1,0,0.13127118,21045 -163572,O=C(O)CC[N+](=O)[O-],0,0.21615142,14975 -163580,Nc1ncn[nH]1,0,0.31462443,8744 -163581,O=C(O)C(c1ccccc1)c1ccccc1,0,0.2375651,13393 -163587,CC12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CCC2(O)C(=O)CO,0,0.26606148,11448 -163603,COc1cc(/C=C/C(=O)O)cc(OC)c1O,0,0.41155037,5110 -163656,COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1,0,0.43604207,4452 -163684,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.2599962,11860 -163685,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1,0,0.34152246,7522 -163728,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1,0,0.47037786,3593 -163749,CCOC(=O)c1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1,0,0.2162044,14968 -163750,CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=O)[nH]c1=O,0,0.2490745,12627 -163756,Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)[nH]c1=O,0,0.25389767,12271 -163764,CC(C)C(=O)NCCc1nc(-c2ccccc2Cl)no1,0,0.115176216,21945 -163772,O=C(Nc1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.21468315,15082 -163780,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.22184272,14505 -163788,Cc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1,0,0.66141284,1019 -163816,CCOC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.2282765,14083 -163817,CCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1,0,0.23257701,13761 -163839,CC(=O)Nc1ccc(Nc2cc(C)nc3ccccc23)cc1,0,0.63305885,1263 -163844,Cc1ccc(-n2nnnc2-c2ccccc2Br)cc1,0,0.57055694,1975 -163865,COc1ccc(Cl)cc1Nc1cc(C)nc2ccccc12,0,0.79016685,304 -163866,O=C(NC1CCCCC1)c1ccc(-c2ccccc2)cc1,0,0.31682026,8639 -163871,O=C(O)c1ccccc1-c1ncc(-c2ccccc2)o1,0,0.3458028,7334 -163875,Nc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O,1,0.7883619,315 -163881,COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1,0,0.24876027,12645 -163906,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1,0,0.30972236,8979 -163923,CCOC(=O)Cc1csc(NC(=O)c2cccc(Cl)c2)n1,0,0.21643883,14953 -163924,N#Cc1c(F)cccc1NCCCn1ccnc1,0,0.2593695,11906 -163926,Cc1cc(-c2ccccc2)nc2c(Br)c(C(=O)O)nn12,0,0.24488008,12914 -163934,Cc1nc2ccccc2n1Cc1ccc(Br)cc1,0,0.349435,7197 -163948,O=C(Nc1cccc2cccnc12)c1ccccc1Br,0,0.61223876,1458 -163962,C/C(=N\Nc1ccccn1)c1ccc(Br)s1,0,0.4506006,4072 -163963,O=C(NCCCCc1ccccc1)c1ccccc1Br,0,0.21424334,15113 -163965,CC(C)NC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,0,0.479901,3405 -163967,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C,0,0.52712613,2652 -163970,COc1nccc(NCc2ccccc2)c1C#N,0,0.39297596,5678 -163973,O=C(NCCCCc1ccccc1)c1ccc(F)cc1,0,0.16095486,18962 -163994,CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12,1,0.4894726,3273 -163996,Cc1cc(NC(=O)c2cccc(Br)c2)no1,0,0.279946,10599 -164002,O=c1onc(-c2ccccc2Cl)n1-c1ccccc1Cl,0,0.64266044,1169 -164003,Cc1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1C,0,0.371665,6398 -164020,O=S(=O)(CCN1CCOCC1)c1ccc(Cl)cc1,0,0.46751738,3661 -164022,CN(C)c1cc(-c2cccc(C(F)(F)F)c2)oc(=O)c1Cl,0,0.48031288,3400 -164026,C/C(=N/O)c1ccc2ccc3ccccc3c2c1,0,0.5998049,1617 -164031,Cc1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.28400066,10356 -164033,COc1ccc(CN2CCCCCC2)cc1OC,0,0.26622733,11434 -164045,O=C1Nc2ccc(Br)cc2C12OCCO2,0,0.31657714,8644 -164046,Cc1cccn(Cc2c(Cl)cccc2Cl)c1=O,0,0.39940467,5458 -164070,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc([N+](=O)[O-])cc1,0,0.3580518,6860 -164081,O=C(Nc1ccccc1Cl)O/N=C/c1ccc(F)cc1,0,0.6021215,1585 -164094,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccn1,0,0.31527928,8715 -164109,Cc1ccc(Nc2nnc(C)c3ccccc23)c(C)c1,0,0.53031886,2597 -164111,COC(=O)c1ccccc1Nc1ccnc(Cl)n1,0,0.3602045,6787 -164124,O=C(Nc1ccc(Cl)cc1)C1CCCC1,0,0.2761815,10806 -164130,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1,0,0.5976077,1654 -164165,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,0,0.53795075,2473 -164178,CCOc1ccc(C(=O)CCC(=O)Nc2ccccc2C)cc1,0,0.2788343,10654 -164184,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,0,0.19736816,16295 -164199,COc1ccc(C(=O)NCC(C)NC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.19691505,16314 -164210,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,0,0.31264126,8841 -164212,CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.30671692,9130 -164221,Cc1ccccc1N=Nc1c(O)[nH]c2ccccc12,0,0.6454874,1149 -164222,Cn1ccnc1SCC(=O)c1ccc(F)cc1,0,0.19555648,16426 -164230,O=C(NCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.22724743,14169 -164232,CCOc1ccc(Nc2nc3ccccc3n2C)cc1,0,0.5003689,3070 -164237,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,0,0.2775079,10732 -164239,Cc1ccc(C)c(Nc2nc3ccccc3[nH]2)c1,0,0.6649887,977 -164246,Cc1cc(C(=O)NC2CCCCCCC2)ccc1[N+](=O)[O-],0,0.29310974,9834 -164250,O=S(=O)(O)c1cnccc1Nc1cccc(C(F)(F)F)c1,0,0.30906773,9019 -164252,Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)cc1C,0,0.8417395,168 -164255,CCN1CCN(C(=O)/C=C/c2ccc(C(C)C)cc2)CC1,0,0.23777498,13376 -164268,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,0,0.25910968,11926 -164271,Cc1ccc(C(=O)NN=C2CCCC2)cc1C,0,0.30290535,9331 -164277,COc1ccccc1OC(=O)Cc1cccc2ccccc12,0,0.37945974,6100 -164279,CC(NC(=O)OCc1ccccc1)c1ccccc1,0,0.2561187,12115 -164317,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,0,0.38896444,5806 -164320,COc1ccc(NC(=O)CCCc2ccccc2)cc1OC,0,0.28197166,10472 -164339,O=[N+]([O-])c1ccc(Cl)cc1NCc1cccnc1,0,0.30431947,9262 -164355,Cc1nc(Cl)sc1C(=O)Nc1cccc(C(F)(F)F)c1,0,0.3383374,7646 -164365,CC(=O)N(C)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.20789307,15530 -164372,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccccc1F,0,0.24118248,13170 -164398,CCNC(=S)Nc1ccc2c(c1)oc1ccccc12,0,0.349174,7208 -164411,O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1,0,0.42817056,4666 -164433,COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.2280518,14101 -164447,CCOc1ccccc1/C=C(\C#N)C(=O)NC1CC1,0,0.3777573,6161 -164451,O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1CCO,0,0.75519973,449 -164453,Brc1nc(-c2ccccc2)nc(-c2ccccc2)c1Br,0,0.5289897,2623 -164465,Nc1c(N=O)c(=O)[nH]c(=O)n1-c1ccccc1,0,0.2896809,10012 -164474,CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1,0,0.5928948,1704 -164477,O=C(O)/C=C\C(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1,0,0.21973214,14688 -164479,Cc1c(Cl)cccc1-n1cnc(=O)c2ccccc21,0,0.5190781,2775 -164481,COc1cc(OC)c(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1OC,0,0.559986,2115 -164482,Cc1cccc(NC(=O)CCCc2ccccc2)c1C,0,0.24346037,13020 -164487,Cc1ccc(NC(=O)C2CCCC2)cc1Cl,0,0.23607875,13505 -164531,COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.49973717,3080 -164533,CN(c1ccccc1)c1cc(Br)nc(Br)c1,0,0.2997032,9496 -164545,COc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC1CCCO1,0,0.23340595,13708 -164554,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(O)cc1,0,0.34021494,7576 -164559,COc1cc(C(=O)Oc2ccc3ccc(O)cc3c2)cc(OC)c1OC,0,0.7913531,301 -164563,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.19699943,16313 -164565,COC(=O)c1sccc1NC(=O)c1ccccc1Br,0,0.33676946,7719 -164571,COc1ccc(S(=O)(=O)N2CCSC2C)cc1C,0,0.2429859,13052 -164574,CCc1ccc(C(C)NC(=O)c2cccs2)cc1,0,0.21819375,14814 -164578,COc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.5127573,2882 -164582,COc1ccccc1C(=O)Nc1nc(C)cc(C)n1,0,0.4454488,4192 -164583,CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1,0,0.524136,2696 -164585,O=Cc1c(-c2ccc(Cl)cc2)oc2ccc(O)cc12,0,0.66202587,1011 -164597,COc1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,0,0.58025223,1857 -164608,Cc1ccccc1N=Cc1ccc[nH]1,0,0.48970628,3271 -164611,O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.16475658,18682 -164614,Cc1c(-c2ccccc2)cnc2c(C)cccc12,0,0.74842095,479 -164629,Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1,0,0.17538089,17949 -164650,Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1,0,0.31141493,8902 -164657,COc1ccc(CNc2ccncc2)c(OC)c1OC,0,0.3344538,7820 -164658,O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.19723123,16300 -164662,O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(Cl)cccc1Cl,0,0.59496915,1683 -164704,COc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1,0,0.3454595,7355 -164709,COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1Br,0,0.29177797,9906 -164727,O=C(Oc1cccc2c(O)cccc12)c1ccccc1Cl,0,0.7005258,717 -164732,O=C(C=C1NCCN1)c1ccccc1,0,0.44906422,4101 -164740,C=Cn1ccnc1CC(O)c1ccc(OC)cc1,0,0.42886123,4641 -164752,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1,0,0.19724447,16299 -164757,COc1ccc(/C=N/NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1O,0,0.8168981,232 -164758,O=C1OC(CCl)CN1Cc1c(Cl)cccc1Cl,0,0.42666623,4706 -164811,COc1ccccc1CNC(c1ccccc1)c1ccccc1,0,0.34269994,7461 -164818,CCOc1ccc(C(C)NC(=O)c2cccs2)cc1OCC,0,0.27081302,11153 -164823,CN(c1ccccc1C(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O,0,0.4010975,5408 -164825,O=C(O)c1ccc2cc(-c3ccccc3)[nH]c2c1,0,0.25107273,12474 -164863,COc1cccc2c(O)c(-c3ccccc3)c(=O)[nH]c12,0,0.7252511,580 -164871,CC(=O)O[C@H]1c2ccccc2-c2ccccc2[C@@H]1OC(C)=O,0,0.32042927,8465 -164881,CCCCc1c(O)c2cccc3c2n(c1=O)CCC3,0,0.3163304,8657 -164901,COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](O)C2,0,0.61404884,1442 -164910,O=C(O)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O,0,0.3119214,8879 -164949,CCOc1cc(Br)c(C(C)NC(=O)c2cccnc2)cc1OCC,0,0.31334856,8814 -164957,Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1C,0,0.44215962,4279 -164969,CC(=O)Nc1c(O)c2cccc3c2n(c1=O)CCC3,0,0.33269733,7907 -164971,Cc1cccc2cc3ccccc3nc12,0,0.665488,971 -164973,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(C)o2)cc1,0,0.2586498,11950 -164975,COc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O,0,0.81158,239 -164977,CSc1nccc(Oc2ccccc2Cl)n1,0,0.32384288,8310 -164987,O=C(O)c1ccc2ccc3ccccc3c2c1,0,0.30559912,9194 -165021,CC(NC(=O)c1cccs1)C(S)c1ccccc1,0,0.22222392,14482 -165025,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,0,0.23573624,13538 -165033,Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1,0,0.20223892,15931 -165040,CCN(CC)c1ccc(NC(=O)C2CCCC2)cc1,0,0.22271392,14458 -165042,COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC(C)(C)C,0,0.11459792,21971 -165046,CCOC(=O)c1cn(C2CC2)c2c(F)c(NCCCN(C)C)c(F)cc2c1=O,0,0.17423448,18034 -165047,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,0,0.38806015,5833 -165048,CSc1ncc(Sc2ccccc2)c(C(=O)O)n1,0,0.16920115,18377 -165076,NC(=O)Nc1ccccc1C(=O)Nc1ccc2ccccc2c1,0,0.42878476,4645 -165079,Cc1cc2oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c2cc1C,0,0.44016638,4330 -165080,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,0,0.24306709,13046 -165081,COc1cccc(/C=N/n2nnnc2N)c1OCC#N,0,0.2808792,10546 -165092,COc1ccccc1/C=N/NC(=O)CC(=O)NCCc1ccccc1,0,0.21861817,14776 -165096,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1C,0,0.32040715,8468 -165097,COc1cccc2c1-c1c(O)cccc1C2=O,0,0.7839502,335 -165109,CC1CCc2cccc3c(O)cc(=O)n1c23,0,0.32339817,8333 -165120,COc1ccccc1C(=O)CC(=O)c1ccccc1,0,0.36731616,6544 -165122,NS(=O)(=O)c1ccc(CCNC(=O)CCc2ccccc2)cc1,0,0.14181596,20322 -165129,Brc1cc(-c2ccccc2)nc(-c2ccccc2)n1,0,0.5120885,2895 -165140,O=C(Nc1ccccc1)c1cccc(NC(=O)c2ccco2)c1,0,0.21144374,15290 -165142,Cc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1,0,0.3354848,7771 -165144,COc1cc(/C=N/n2nnnc2N)cc(Cl)c1OC,0,0.3847847,5947 -165159,COc1ccc(C(=O)NC2CCCCCCC2)cc1OC,0,0.24887906,12641 -165165,CC1(C(=O)NCCc2ccc(F)cc2)CC1(Cl)Cl,0,0.18060061,17550 -165169,Brc1ccc(CNCC2CCCO2)cc1,0,0.27218044,11056 -165170,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,0,0.56751853,2015 -165186,COc1cccc(N=Nc2ccc3ccccc3c2O)c1,0,0.69001365,783 -165187,CCCCCCCCC1CC(C(=O)Nc2ccccc2)C(=O)O1,0,0.21687698,14907 -165193,COc1cccc(OP(=O)(Nc2ccccc2)Oc2cccc(OC)c2)c1,0,0.6315243,1278 -165209,CCN1C(=O)Nc2cccc3cccc1c23,0,0.41025946,5145 -165213,O=C(NC(=S)Nc1ccc(O)cc1)c1cncc(Br)c1,0,0.33256856,7913 -165220,O=C1C=C(c2ccccc2)CCC1,0,0.25936523,11907 -165243,Cc1ccccc1-n1c(-c2ccc(Br)o2)n[nH]c1=S,0,0.30962884,8988 -165262,O=C(O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1,0,0.15051104,19760 -165272,Cc1ccc(N/N=C/C=C/c2ccco2)cc1,1,0.60560536,1549 -165287,CC(=O)c1ccc(N=Nc2c(C)[nH][nH]c2=O)cc1,0,0.31908587,8534 -165292,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccccc2)cc1,0,0.16479239,18674 -165295,Cn1c(SCCc2ccc([N+](=O)[O-])cc2)nccc1=O,0,0.1948288,16488 -165296,COc1ccc(C2CC(c3ccccc3O)=NN2c2ccccc2)cc1,1,0.9031242,62 -165313,Cc1cc(Br)cc2c1N(C)C(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,0,0.6246648,1336 -165322,c1ccc(-c2cc(-c3ccccc3)ncn2)cc1,0,0.5144284,2855 -165325,Cc1nc(C)n(C(Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)n1,0,0.46769747,3656 -165332,COc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.6591809,1038 -165334,O=c1ccnc(SCCc2ccc([N+](=O)[O-])cc2)[nH]1,0,0.12747113,21249 -165345,COc1cccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c1,0,0.716652,626 -165372,Cc1cccc(C(=O)NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.36357743,6677 -165373,Cc1c(C(=O)N(C)c2ccccc2Cl)cnn1-c1ccccc1,0,0.4217379,4822 -165377,Brc1cccc(-c2nc3cccnc3nc2-c2cccc(Br)c2)c1,0,0.76230246,419 -165385,CCOc1cccnc1Sc1ccccc1,0,0.3720664,6380 -165402,COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.41894835,4898 -165425,COc1ccc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1OC,0,0.52963114,2607 -165440,CCOc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1,0,0.5475753,2303 -165461,CC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1,0,0.22198837,14490 -165474,COc1nc(-c2ccccc2)nc(-c2ccccc2)c1C,0,0.5352806,2519 -165478,CCc1ccc(-c2cnc3nc[nH]c(=O)c3n2)cc1,0,0.46850264,3641 -165479,COc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c(OC)c1,0,0.78012997,344 -165498,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccccc1,0,0.21323152,15178 -165502,Cn1ccnc1COc1ccc(/C=N/O)cc1,0,0.47939038,3422 -165528,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.34668094,7312 -165532,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1,0,0.3326389,7909 -165541,COc1ccc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1,0,0.4277371,4678 -165542,COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1,0,0.84521854,161 -165545,Cc1cc(C)cc(NC(=O)c2cccc(C(=O)Nc3cc(C)cc(C)c3)n2)c1,0,0.5811067,1846 -165547,CC(c1ccccc1)n1c(-c2ccccc2F)n[nH]c1=S,0,0.3064921,9142 -165556,COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccccc1,0,0.36104986,6761 -165558,O=C(NCc1ccc(F)cc1)c1cccnc1,0,0.13455059,20816 -165559,CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1,0,0.18527173,17204 -165565,COC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1,0,0.33277822,7898 -165571,CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.4701519,3597 -165581,CCOC(=O)CNC(=O)N1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1,0,0.14227788,20292 -165583,CC12CN(C(=O)c3cccc([N+](=O)[O-])c3)C3(C#N)CC1CCC23C,0,0.34111753,7538 -165592,CC(C)c1cccc(OCCN2CCCC2)c1,0,0.2611193,11783 -165608,CC(C)NC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.2343372,13644 -165631,Cc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cc1,0,0.22156432,14527 -165646,CN(CCCC(=O)NCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.18565562,17178 -165648,Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1C,0,0.11673382,21860 -165658,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)n1,0,0.2743503,10909 -165666,CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.46658662,3682 -165676,Cc1cc(F)ccc1N1CCC(N2CCN(C)C(CCO)C2)CC1,0,0.14440277,20155 -165690,CC(C)(C)c1cc(C(=S)N2CCCC2)cc(C(C)(C)C)c1O,0,0.3296838,8029 -165695,COC(=O)c1cn(C(=O)c2cc(Br)ccc2Cl)c2ccccc12,0,0.5158835,2826 -165703,O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1,0,0.49125686,3235 -165734,O=C(NCCc1cccc(Cl)c1)c1cc2ccccc2oc1=O,0,0.3971779,5526 -165739,O=C(Nc1ccccc1)c1ccccc1OCc1ccc(F)cc1,0,0.31927657,8523 -165741,CC(C)Cn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,0,0.20612086,15666 -165765,Cc1ccc(O)c(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1,0,0.38005653,6086 -165768,Cc1cccc(C(=O)NCCCN(C)CCCNC(=O)c2cccc(C)c2)c1,0,0.27153438,11092 -165782,Cc1ccc2c(c1)c(C1=c3ccccc3=NC1=O)c(O)n2C,0,0.51889384,2778 -165783,CSc1nsc(SCC(=O)NCc2ccc(C)cc2)n1,0,0.24801537,12704 -165791,COCCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13803019,20572 -165803,O=C(NCCN1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1,0,0.28907964,10047 -165806,Cc1ccc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.20872478,15481 -165811,Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1,0,0.8010391,269 -165818,C=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O,0,0.47889322,3430 -165825,O=C(c1cc(F)c(F)cc1Cl)N1CCN(CCc2ccccc2)CC1,0,0.22351092,14419 -165842,COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1,0,0.21289411,15204 -165858,CN(C(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1)c1ccccc1,0,0.45163432,4044 -165861,CCOc1ccccc1OCCn1nc2ccccc2n1,0,0.4423247,4272 -165866,CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1,0,0.40185553,5384 -165874,COC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,0,0.23324259,13721 -165882,CS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2)C1,0,0.22739966,14154 -165883,CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1,0,0.41384825,5047 -165905,CCOc1ccccc1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.1872774,17056 -165909,CCOc1ccc(CN2CCCC(N3CCN(c4ccc(OC)cc4)CC3)C2)cc1,0,0.29879886,9553 -165941,COc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1,0,0.62466335,1337 -165945,CSc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,0,0.18727872,17055 -165949,COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1,0,0.34657255,7317 -165951,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(F)cc3OC)CC2)c1,0,0.24277297,13064 -165960,O=C(Cc1ccccc1Cl)NCc1cccnc1,0,0.20493746,15736 -165972,CC(Oc1ccc(Br)cc1Cl)C(=O)Nc1ccncc1,0,0.22680047,14187 -166024,O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1,0,0.1466413,20024 -166031,CC(C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.18600173,17147 -166092,Cc1ccc(C(C)NC(=O)c2cc3ccccc3oc2=O)cc1C,0,0.47407278,3528 -166104,CC(=O)N1C(=O)NC(c2ccccc2)=C([N+](=O)[O-])C1c1ccccc1,0,0.5655659,2039 -166109,CC(NC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2,0,0.19057192,16812 -166125,CC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1,0,0.42795667,4672 -166133,Cc1ccc(C23CC4CC(CC(C(N)=O)(C4)C2)C3)cc1,0,0.3284989,8081 -166143,CC(C)CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,0,0.21839352,14788 -166144,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(CCO)C1,0,0.1704709,18278 -166154,COCCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.4747344,3516 -166155,Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1C,0,0.29117215,9941 -166160,O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1,0,0.3419235,7500 -166165,COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)c1,0,0.22794233,14109 -166199,O=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1,0,0.51109946,2906 -166203,CC(C)N1CCN(CCCc2ccccc2)CC1CCO,0,0.19622579,16370 -166234,CCOc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc1,0,0.2162242,14966 -166236,COc1ccc(C(=O)NCCCSC)cc1OC1CCN(C(C)C)CC1,0,0.17013587,18304 -166243,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(F)c2)CC1,0,0.18408035,17284 -166267,CCCc1ccc2oc(C(=O)N3CCN(CCC(N)=O)CC3)c(C)c2c1,0,0.1232775,21496 -166275,CCOCC(O)CNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.46210673,3792 -166286,CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,0,0.2966839,9671 -166289,CC(=O)NCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.22513847,14302 -166290,COC(=O)COc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.2067635,15619 -166292,COc1ccc(C(=O)Nc2ccc(C(=O)NCC3CCCO3)cc2)c(OC)c1OC,0,0.26016328,11843 -166303,COCCNC(=O)CCC1CCN(C(C)CCc2ccc(OC)cc2)CC1,0,0.121193685,21614 -166304,COc1ccc(N2CCN(C3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1,0,0.23725204,13414 -166314,Cc1ccc2oc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)c(C)c2c1,0,0.18309641,17338 -166317,COC(=O)CCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.119572364,21701 -166318,CSCCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1,0,0.24193494,13119 -166321,CCCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.30593088,9169 -166339,CC(C)CN1CCN(CCCc2ccccc2)C(CCO)C1,0,0.20119044,16006 -166344,CCOc1cccc(N2CCN(CCNC(=O)Nc3ccc(C)cc3)CC2)c1C,0,0.45925266,3864 -166350,CC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1,0,0.21435417,15103 -166353,O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1C(F)(F)F,0,0.23444156,13636 -166361,CCOC(=O)C1(CCCc2ccccc2)CCN(S(C)(=O)=O)CC1,0,0.26289785,11677 -166367,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl,0,0.37220833,6372 -166372,O=C(OCc1cccc(F)c1)c1cc2ccccc2cc1O,0,0.38005984,6085 -166397,COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)c(F)c4)C3)CC2)cc1,0,0.2642654,11573 -166398,CCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1,0,0.09738279,22740 -166405,COc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1OC,0,0.23619144,13492 -166415,OCC1(CCOc2ccccc2)CCN(Cc2ccc(OC(F)F)cc2)CC1,0,0.33261397,7910 -166435,Cc1ccccc1CC1(CO)CCCN(Cc2ccccc2Cl)C1,0,0.31802034,8568 -166439,N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccc(Br)c2)n1,0,0.27793688,10703 -166449,Cc1ccccc1-c1ccc(CN2CCN(C)C(CCO)C2)cc1,0,0.32634938,8203 -166464,CCOc1ccccc1CN1CCN(C2CCC2)CC1CCO,0,0.11405613,22003 -166467,COc1ccc(CN2CCN(Cc3ccc(CO)o3)CC2CCO)cc1C,0,0.25739104,12030 -166479,COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)CSC,0,0.25326094,12316 -166529,COCCN(C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)C(C)C,0,0.1549387,19426 -166530,C=CCS(=O)(=O)N1CCCC(Cc2ccccc2C)(C(=O)OCC)C1,0,0.19863454,16189 -166555,Cc1ccc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)cc1C,0,0.20391798,15818 -166558,COc1ccc(CCN2CCCC(CN(C)Cc3cc(OC)ccc3OC)C2)cc1,0,0.38550305,5925 -166603,COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1,0,0.50489813,3002 -166610,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)n1,0,0.4891493,3282 -166629,COc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,0,0.16648664,18557 -166646,COc1cc(OC)c(OC)cc1CN(C)CC1CCCN(CCc2ccccc2F)C1,0,0.2991734,9533 -166658,CN1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1,0,0.4027276,5356 -166679,CC(NC(=O)C1CCCC1)c1ccc(Br)cc1,0,0.22813103,14094 -166687,Fc1ccc(COc2ccc(C(=S)N3CCCC3)cc2)cc1,0,0.24481145,12922 -166708,COC(=O)c1cn(C(=O)c2cc(Cl)ccc2Cl)c2ccccc12,0,0.6005786,1606 -166711,COCCCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1,0,0.16514766,18649 -166715,CCOC(=O)C1(CCCc2ccccc2)CCN(S(=O)(=O)N(C)C)CC1,0,0.1517492,19666 -166720,COc1ccc(S(=O)(=O)N2CCCC(N(C)CCc3ccccc3)C2)cc1OC,0,0.25212333,12397 -166739,COc1ccccc1CN1CCCC(CN(CCN(C)C)C(=O)c2ccc(C)cc2)C1,0,0.20135923,15994 -166741,COc1ccc(-c2nc(CN3CCN(Cc4cccc(Cl)c4)CC3)c(C)o2)cc1,0,0.26578784,11468 -166756,COc1ccc(CN(C)CC2CCCN(CCc3ccc(Cl)cc3)C2)cc1OC,0,0.42648953,4709 -166768,O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1,1,0.75714964,438 -166770,CCOC(=O)N1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,0,0.37005365,6449 -166778,CC(NC(=O)CC1CCCCC1)c1ccccc1,0,0.21260811,15223 -166806,CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)CCC(F)(F)F)CC1,0,0.16783412,18465 -166809,COCCNC(=O)c1cccc(OC2CCN(Cc3cccc(SC)c3)CC2)c1,0,0.23594478,13514 -166823,CCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12,0,0.3502924,7150 -166839,N#Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.44086903,4314 -166868,COc1ccc(CC(C)NC2CCCCCC2)cc1,0,0.23773217,13381 -166893,O=C(NC(=S)NCc1ccccc1)c1ccccc1Br,0,0.31885058,8543 -166897,Cc1ccccc1C(=O)NC(=S)NCc1ccccc1,0,0.3299767,8016 -166932,CCOC(=O)C1CCCCN1Cc1cccc(Oc2ccccc2)c1,0,0.22670472,14193 -166939,CC(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1,0,0.58695316,1770 -166950,Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)O)c2)cc1,0,0.19247139,16667 -166962,O=C(NCCCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.21877438,14763 -166977,Cc1cccc(OCCC(=O)Nc2ccc(Cl)cc2F)c1,0,0.32094336,8438 -166978,COc1cc(C(=O)NCCCc2ccccc2)cc(OC)c1OC,0,0.34463656,7398 -166981,CCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1,0,0.2449513,12911 -166982,O=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.10315482,22530 -166985,N#CC1=C(N)Oc2cc(N)ccc2C1c1cc(Br)cs1,1,0.82351935,212 -166989,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,0,0.36911118,6495 -166998,N/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1,0,0.33908683,7624 -167021,Cc1ccccc1OCC(=O)N1CCCCCCC1,0,0.12354258,21480 -167030,CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccncc2)cc1,0,0.34579086,7335 -167067,COc1ccc(CCN(C)Cc2cccc3ccccc23)cc1OC,0,0.6166999,1424 -167078,CCC/C(=N\NC(=O)C1CC1)c1ccc(Br)cc1,0,0.36230516,6719 -167084,CCCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1OC,0,0.44599617,4180 -167088,Clc1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,0,0.1626643,18837 -167106,O=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,0,0.2899981,9989 -167117,C=CCNc1nc(Cl)nc(NC2CCCCC2)n1,0,0.27403066,10926 -167124,CC1CCCCC1NC1CCN(C)CC1,0,0.24372531,13003 -167131,COc1ccc(CNC(C)CCc2ccccc2)cc1,0,0.34186977,7506 -167139,Cc1cccc(OCCN2CCOCC2)c1C,0,0.27006328,11205 -167141,CC(CCc1ccc(O)cc1)NCc1ccc(Cl)cc1Cl,0,0.5286451,2632 -167144,COc1ccc2oc(=O)c(C(=O)NCc3ccc(F)cc3)cc2c1,0,0.32763612,8130 -167154,CN(N)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,0,0.6043527,1563 -167156,O=C(CCCc1ccccc1)NCc1ccccc1Cl,0,0.17836213,17722 -167162,CC(C)c1ccccc1OCC(=O)N1CCCCCCC1,0,0.12355812,21476 -167164,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1,0,0.38391492,5968 -167174,CC1CN(CC(=O)NCc2ccccc2)CC(C)O1,0,0.21465027,15088 -167197,CN(Cc1ccccc1)Cc1c(O)ccc2ccccc12,0,0.5521541,2224 -167201,Nn1cnnc1N/N=C/c1ccc(F)cc1,0,0.39099687,5735 -167209,O=C(O)C(Oc1ccc2c(c1)oc(=O)c1ccccc12)c1ccccc1,0,0.45823762,3879 -167228,COc1ccc(C(=O)NCCCc2ccccc2)cc1OC,0,0.25143012,12448 -167253,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(C(C)=O)CC2,0,0.28543574,10254 -167256,N#Cc1ccc(C(=O)Nc2cccc3ccccc23)c(F)c1,0,0.52093655,2742 -167266,COc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(OC)c1,0,0.2891331,10043 -167294,O=S(=O)(NC1CCCCCCC1)c1ccccc1,0,0.18628158,17124 -167296,CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccccc1F,0,0.15791136,19190 -167311,O=C(Nc1ccccc1)OCCOc1ccc(Br)cc1,0,0.29861647,9569 -167319,COc1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,0,0.35359725,7035 -167334,CCOC(=O)C1CCCN(C/C=C/c2ccccc2)C1,0,0.23278016,13747 -167357,Fc1cccc(CN2CCSCC2)c1,0,0.23008631,13948 -167377,CC(=O)Nc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0,0.40211442,5377 -167379,CC(NC(=O)CSc1ccccc1)c1ccccc1,0,0.24437729,12959 -167394,Cc1ccc(OCC(=O)N2CCCCCCC2)cc1,0,0.1404492,20416 -167398,CCOc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.68648064,802 -167399,c1ccc2c(CN3CCSCC3)cccc2c1,0,0.3210973,8432 -167405,Fc1ccccc1CN1CCC(Cc2ccccc2)CC1,0,0.21340519,15164 -167411,CCOC(=O)C1CCCCN1Cc1ccc(-c2ccccc2)cc1,0,0.23150314,13840 -167415,Cc1cccc(OCCCN2CCOCC2)c1,0,0.250082,12558 -167428,COc1cccc(NC(=O)NCCN2CCCCC2)c1,0,0.22614612,14235 -167445,COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC,0,0.6236118,1345 -167473,COc1cc(CN2CCCCCC2)cc(OC)c1,0,0.23504241,13601 -167482,COc1cc(C)c(CN2CC=C(c3ccc(F)cc3)CC2)cc1C,0,0.61345136,1447 -167489,CCOC(=O)/C(C(=Nc1ccccc1)Nc1ccccc1)=C(\C)O,0,0.29240796,9867 -167490,CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1,0,0.33063385,7990 -167492,CCc1nnc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1,0,0.15272823,19590 -167513,O=C(CN1CCc2ccccc2C1)Nc1ccccc1F,0,0.17382917,18059 -167517,Oc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1,0,0.608521,1507 -167525,O=C1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2N1,0,0.5456917,2339 -167526,Cc1cccc(N=Cc2c(O)n(C)c(=O)n(C)c2=O)c1,0,0.07852302,23269 -167531,COc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1,0,0.394261,5639 -167545,Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1,0,0.44281211,4255 -167565,O=C(NCCN1CCCCC1)Nc1ccc(F)cc1F,0,0.16864252,18411 -167572,COCc1nn2c(N)c(-c3ccccc3)cnc2c1-c1ccccc1,0,0.68044263,850 -167593,Cc1c(OC(C(=O)O)c2ccccc2)ccc2c1oc(=O)c1ccccc12,0,0.5995665,1623 -167602,Cc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1,0,0.30125782,9429 -167603,C=CCN1CCN(C(=O)CSc2ccccc2)CC1,0,0.1390879,20508 -167617,O=C(Nc1cccc2c1CCCC2)c1ccccc1F,0,0.41750067,4931 -167621,COc1ccc(N2CCN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)CC2)cc1,0,0.1680071,18451 -167628,O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(Cl)c1,0,0.2011463,16009 -167667,COc1cc(CN2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])cc1OC,0,0.37642246,6206 -167673,COc1cc(CN2CCCCCC2)cc(OC)c1O,0,0.2769163,10766 -167698,COC(=O)c1ccsc1NC(=O)CN1CCN(c2ncccn2)CC1,0,0.11550766,21922 -167732,COc1ccccc1CNc1ccc2c(c1)CCC2,0,0.38074324,6069 -167735,CCOc1ccccc1NC(=O)CN1CCc2ccccc2C1,0,0.22130382,14556 -167739,Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1,0,0.1527325,19589 -167745,Fc1ccc(CN2CCSCC2)cc1F,0,0.25013727,12551 -167747,COc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.51354766,2871 -167755,COc1ccccc1OCC(=O)N1CCCCCCC1,0,0.13127227,21044 -167756,COc1cc(OC)c(OC)cc1CN1CCSCC1,0,0.2204014,14631 -167808,CC1CN(CC(=O)NCc2ccc(Cl)cc2)CC(C)O1,0,0.21763064,14857 -167822,COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1,0,0.55712605,2158 -167839,COc1cc(OC)cc(-c2nnc(SCc3ccc(C(=O)O)cc3)o2)c1,0,0.13446496,20826 -167852,COc1ccc(OC)c(/C=N\NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1,0,0.49037856,3258 -167864,Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br,0,0.36544988,6606 -167885,COc1cccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)c1,0,0.5184606,2785 -167886,Cc1ccccc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O,0,0.39935258,5460 -167893,Cc1ccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)cc1,0,0.3019987,9396 -167926,O=c1[nH]c(NCCO)c(N=Cc2ccccc2)c(=O)[nH]1,1,0.27956864,10619 -167932,Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1,0,0.29742584,9631 -167944,Cc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1,0,0.37056044,6433 -167947,O=[N+]([O-])c1ccc(Nc2nccc(Cl)n2)cc1,0,0.36801702,6525 -167948,COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O,0,0.21832684,14793 -167955,COc1cc(/C=N/n2nnnc2N)ccc1OCC(N)=O,0,0.13068956,21073 -167965,Cc1ccccc1C(=O)NNC(=O)CCCCC(=O)NNC(=O)c1ccccc1C,0,0.23176436,13820 -167975,COc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)cc1OC,0,0.637739,1221 -167996,Cc1ccc(C(=O)Nc2cccc3cccnc23)cc1C,0,0.70079625,712 -168018,O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1,0,0.17792313,17754 -168033,CCOC(=O)N1CCC(Nc2ccc(F)cc2)CC1,0,0.31619656,8668 -168071,C=C(C)CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.13390689,20860 -168077,COC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C,0,0.25144735,12445 -168118,Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1,0,0.16229746,18870 -168132,CC(C)Sc1nc2ccccc2n2cnnc12,0,0.21257712,15227 -168141,O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ncccn2)CC1,0,0.265823,11466 -168142,CC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1,0,0.49456045,3170 -168152,COc1ccc(-c2c(C)nn3c(N)c(-c4ccccc4)cnc23)cc1OC,0,0.7887606,313 -168166,CC(=O)Oc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1,0,0.25778532,12005 -168182,COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)nc1,0,0.50547767,2991 -168184,O=C(Nc1ccc(F)cc1)C1CC2CCC1C2,0,0.14447871,20148 -168196,O=CNCCc1nc2ccccc2n1CCc1ccccc1,0,0.5323555,2562 -168201,CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN(C)C)o2)cc1,1,0.85143495,144 -168205,COc1ccc(CC(=O)NCc2ccccc2)cc1OC,0,0.4482099,4126 -168248,Cc1ccccc1CC(=O)NCC1CCCCC1,0,0.2848505,10299 -168268,COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1Cl,0,0.15823676,19161 -168270,O=S(=O)(Cc1ccccc1)NCCc1cccc(Cl)c1,0,0.27206433,11060 -168283,O=C(NCCN1CCCCC1)Nc1cccc(Cl)c1Cl,0,0.25478572,12196 -168288,C=CCn1c(CCc2ccccc2)nnc1SCC(N)=O,0,0.09994602,22636 -168289,O=C(CN1CCCCCC1)Nc1ccc(Cl)cn1,0,0.26246572,11703 -168314,O=C(O)c1ccc(S(=O)(=O)N2CCSCC2)cc1,0,0.09887404,22685 -168326,Cc1ccc(C(=O)NCCC(=O)Nc2ccccc2C)cc1,0,0.19051911,16819 -168385,COC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.11359419,22037 -168392,COCC(C)NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.6861603,805 -168393,CCCN1CCN(CC(=O)Nc2nncs2)CC1,0,0.14683165,20009 -168396,COCCNC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21,0,0.19923586,16140 -168411,CCOC(=O)C1(CCc2ccccc2)CCN(C(C)CSC)CC1,0,0.22027946,14636 -168420,O=C(Cc1cccc2ccccc12)Nc1cc(Cl)ccc1C(=O)O,0,0.22231197,14478 -168435,CC(C)N1CCN(Cc2c[nH]c3ccccc23)CC1CCO,0,0.19214006,16691 -168455,O=C(Cc1cccc2ccccc12)Nc1ccc(O)cc1C(=O)O,0,0.26657212,11412 -168472,O=c1c2ccccc2ncn1Cc1ccc2c(c1)OCO2,0,0.3615784,6739 -168497,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CCSC)C2)cc1,0,0.16926861,18371 -168503,CN(C)S(=O)(=O)NCC1CCCN(Cc2cc3ccccc3s2)C1,0,0.17257003,18137 -168517,Cc1nnc(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)s1,0,0.1363358,20683 -168535,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1,0,0.218307,14795 -168558,CCC(C)CNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1,0,0.21529035,15035 -168576,COCCNC(=O)CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1,0,0.20797716,15524 -168588,OCCC#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1,0,0.24108993,13179 -168609,CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,0,0.18105112,17514 -168611,Cc1ccc(NC(=O)NCCN2CCCCC2)cc1,0,0.25040886,12526 -168633,OCCOc1ccc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc1,0,0.2720365,11061 -168650,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)C=C(C)C)C1,0,0.34789285,7265 -168653,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc12,0,0.49363476,3188 -168658,Cc1cccc(CC(=O)N2CCOCC2)c1,0,0.15248841,19609 -168661,Cc1[nH]c2nc3ccccc3n2c(=O)c1CCC(C)C,0,0.33727708,7698 -168677,Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1,1,0.29958162,9498 -168682,OCCCn1c(C(CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21,0,0.65282774,1086 -168692,O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl,0,0.18754269,17034 -168701,COc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCCO)n2)cc1,0,0.6534788,1076 -168716,Cc1ccc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)cc1,0,0.6136467,1444 -168718,OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.4406586,4320 -168735,CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1,0,0.32589412,8223 -168737,Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC#N,0,0.17737676,17794 -168739,CCCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccccc2)C1,0,0.2577455,12007 -168755,NC(=O)NCC(c1ccccc1)C1CCCCC1,0,0.17328922,18094 -168763,OCCOCCn1c(C(CO)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.5157832,2828 -168765,Cc1ccc(-c2csc(NC(CO)c3nc4ccccc4n3CCOCCO)n2)cc1,0,0.51415205,2863 -168782,Cc1cc(=O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.26634267,11425 -168787,CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(C(F)(F)F)ccc2n1CCOCCO,0,0.48216555,3377 -168800,CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2Br)CC1,0,0.16007505,19017 -168812,COc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-],0,0.8009891,270 -168835,CCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1,0,0.4263981,4711 -168850,CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1,0,0.32777682,8122 -168860,COC1C(C)=C(C)C(=O)N1Cc1ccccc1,0,0.27744195,10735 -168878,CCC(C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccccc1,0,0.20027752,16082 -168879,O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1,0,0.2708277,11152 -168885,CCC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.25003454,12561 -168895,COc1ccc(CC(=O)N/N=C/c2cc(Br)cs2)cc1OC,0,0.52798676,2637 -168898,Cc1cc(C)c(SCCc2ccncc2)c(C)c1,0,0.2826026,10429 -168920,COC(=O)C(Cc1ccccc1)NC(=O)CC(C)CC(=O)Nc1ccc(C)cc1,0,0.15921885,19076 -168922,COC(=O)CC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl,0,0.22405128,14376 -168929,O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Br)c1,0,0.1723903,18150 -168934,O=C(Nc1ccncc1)c1ccc(Br)cc1,0,0.28575215,10235 -168940,O=C(c1ccc2ccccc2n1)N(CCO)Cc1ccccc1,0,0.341321,7531 -168950,COc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1,0,0.21990788,14674 -168953,CC(=O)NC1c2ccccc2C(=O)N1Cc1ccccc1,0,0.27517918,10858 -168960,COc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC,0,0.39922544,5466 -168961,Cc1cccc(NC(=S)NCCc2ccccc2)c1C,0,0.32893178,8062 -168969,COc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC)c1,0,0.39455488,5626 -168970,Cc1ccsc1/C=N/NC(=O)C(O)c1ccccc1,0,0.44151825,4299 -169005,COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC,0,0.69184774,769 -169025,Cc1ccc(NC(=O)Nc2cccnc2)cc1,0,0.2375134,13396 -169037,CC1CCCC(NC(=O)CCC(=O)NCc2ccccc2)C1C,0,0.18241099,17401 -169056,CCOc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.70029044,720 -169076,O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1,0,0.22215104,14484 -169079,O=C(c1ccccc1)N1CCN(c2ncccn2)CC1,0,0.27631748,10798 -169087,CC(C)(C)n1cnc2cc(NC(=O)c3ccccc3)ccc21,0,0.35579574,6942 -169092,COc1ccccc1NC(=S)NCc1ccccc1,0,0.37077242,6429 -169094,CC(C)(C)c1ccc(C(=O)NN=C2CCCC2)cc1,0,0.29514083,9740 -169095,COc1cccc(/C=N/c2nc3ccccc3[nH]2)c1O,0,0.736715,538 -169103,COc1ccc(CCNC(=O)CCC(=O)NC2CCCC(C)C2C)cc1OC,0,0.107204124,22345 -169108,CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,0,0.35453665,6993 -169115,COc1ccccc1CNC(=S)Nc1ccc(F)cc1,0,0.30754945,9084 -169129,COCCNC(=O)c1csc(Nc2cccc3ccccc23)n1,0,0.4003954,5432 -169133,Cc1cccc(NS(=O)(=O)Cc2ccccc2)c1C,0,0.21959904,14698 -169143,Cc1ccc(NC(=S)NC2CCCC2)c(C)c1,0,0.23542175,13571 -169144,COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c1,0,0.43543783,4462 -169145,COc1cc(NC(=S)N2CCN(C)CC2)cc(OC)c1,0,0.2506408,12506 -169147,COc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1,0,0.26064363,11809 -169158,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N+](=O)[O-],0,0.5082446,2951 -169187,CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.17021036,18300 -169225,O=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F,0,0.32627654,8207 -169228,Cn1c(SCc2cccc(Br)c2)nc2c1c(=O)[nH]c(=O)n2C,0,0.111258574,22172 -169250,COc1ccc(C)cc1N(CC(=O)NC(C)c1ccccc1)S(C)(=O)=O,0,0.18723816,17058 -169251,Cc1cc(C)nc(SCC(=O)c2ccc(C)c(C)c2)n1,0,0.39286104,5683 -169275,COc1cccc2c(N/N=C/c3ccccc3)cc(C)nc12,0,0.85529965,138 -169295,O=S(=O)(Nc1ccncc1)c1cc(Cl)c(Cl)cc1Cl,0,0.38549694,5926 -169307,COc1cc(C(O)c2nc3ccccc3n2C(C)C)cc(OC)c1OC,0,0.6575681,1052 -169319,Cc1ccc(NC(=O)COCC(=O)Nc2ccc(F)cc2)cc1,0,0.15651628,19304 -169323,COc1ccc(CCNc2nc(-c3ccc(O)cc3)cs2)cc1OC,0,0.4131649,5067 -169349,Fc1ccc(CNCCc2c[nH]c3ccccc23)cc1,0,0.44324124,4239 -169377,Nc1nnnn1/N=C/c1cccc(Br)c1,0,0.3202077,8482 -169411,COc1cc(/C=C/C(=O)N2CC(C)OC(C)C2)cc(OC)c1OC,0,0.5920042,1710 -169428,Cc1cccc(C(=O)Nc2ccc3ccccc3c2)c1,0,0.4997261,3082 -169449,Cc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],0,0.20421058,15798 -169450,COc1ccc(/C=N/NC(=O)CN2CCCC2)cc1,0,0.38702375,5870 -169459,COc1ccccc1N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,0,0.33329293,7876 -169461,Cc1ccc(C(=S)N2CCCCCC2)cc1,0,0.31206587,8871 -169489,Cc1ccccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.18640243,17115 -169505,CCc1cccc(C)c1NS(=O)(=O)Cc1ccccc1,0,0.2597933,11875 -169512,Cc1ccc(Cn2c(CCCO)nc3ccccc32)cc1,0,0.43207362,4563 -169524,CCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,0,0.17883398,17680 -169530,COc1cccc(C(=O)Nc2cccc3ccccc23)c1OC,0,0.5513342,2237 -169538,CN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1,0,0.12430234,21434 -169557,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)O)O1,0,0.54178506,2402 -169560,COc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12,0,0.7126314,639 -169579,CC(C)(C)Nc1nc(Cl)nc(NC2CCCCC2)n1,0,0.25601032,12123 -169608,Cc1ccc(C(=O)Nc2c(C)cc(C)c3cccnc23)cc1,0,0.7424046,506 -169622,CCc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,0,0.32677558,8173 -169625,CSc1cccc(N=C2C(=O)Nc3ccccc32)c1,0,0.70016164,721 -169626,COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC,0,0.46905863,3624 -169633,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1,0,0.36669254,6568 -169635,CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2,0,0.203502,15842 -169636,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(OC)ccc2OC)cc1,0,0.4064939,5251 -169641,CCCCOc1ccc(C2(C)NC(=O)N(C)C2=O)cc1,0,0.31893343,8538 -169649,CCOC(=O)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1,0,0.17540602,17946 -169653,COc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1OC,0,0.25733355,12036 -169655,O=C(O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.21360151,15153 -169656,CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)C1c1ccc(C)cc1,0,0.2619051,11732 -169664,C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.43776405,4398 -169676,Cc1nc2cc(-c3ccc(F)cc3)[nH]n2c(=O)c1C,0,0.52420443,2695 -169677,Cc1ccc2c(c1)cc(C(=O)N1CCN(c3ccccn3)CC1)n2C,0,0.44524533,4196 -169694,Cn1c(C(=O)NN)cc2cc(Oc3ccccc3)ccc21,0,0.52506655,2683 -169716,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccccc1Br,0,0.1627027,18832 -169736,O=C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.32103845,8435 -169741,CCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.24462785,12936 -169747,Cc1ccc(OCCn2c(=S)[nH]c3ccccc32)c(C(C)C)c1,0,0.4168109,4954 -169753,O=C(CSCc1ccccc1)NCCc1ccc(F)cc1,0,0.074810706,23344 -169769,CN(C(=O)c1cc(C(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1)c1ccccc1,0,0.4918044,3220 -169779,Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)cnn12,0,0.5973027,1658 -169785,CC1(C)CC(=O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,0,0.2329055,13741 -169790,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,0,0.5059681,2980 -169805,COc1ccc(OC)c(NC(=O)CCCC(=O)NC2CCCCC2)c1,0,0.16953425,18349 -169840,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O,0,0.4344757,4493 -169843,Cc1cc(NC(=O)Cc2ccccc2[N+](=O)[O-])no1,0,0.27141646,11106 -169861,Cc1cccc(CCNCc2cc3cccc(C)c3[nH]c2=O)c1,0,0.5702129,1980 -169868,Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.32540455,8238 -169873,Cc1ccccc1OCC(=O)N1CCc2ccccc2C1,0,0.15609048,19336 -169883,CC1(C)CC(NC(=O)c2cccc(F)c2)CC(C)(C)N1,0,0.21937011,14720 -169903,Cn1c(COc2ccccc2Br)nc2ccccc21,0,0.4008308,5417 -169918,CN(C)c1ccc(/C=N/Nc2nncc3ccccc23)cc1,0,0.57873386,1881 -169921,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br,0,0.47224602,3559 -169924,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1,0,0.30340183,9304 -169926,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(Cl)C(F)(F)F,0,0.28879276,10062 -169973,COCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.21707015,14890 -169979,COc1ccc(N/C(N)=N/c2nc(C)cc(=O)[nH]2)cc1,0,0.39705688,5532 -169982,COc1ccc(C(NC(=O)CC(C)C)c2c(O)ccc3ccccc23)cc1,0,0.67214257,910 -169986,CCn1c(C(O)c2cc(OC)ccc2OC)nc2ccccc21,0,0.41560236,4997 -169991,O=C(NC1C2CC3CC(C2)CC1C3)C1CCCCC1,0,0.21538027,15024 -170008,O=C(Cc1ccc(Br)cc1)N1CCOCC1,0,0.15932278,19067 -170022,CC(C)(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)cc1,0,0.25835365,11972 -170048,COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O,0,0.22317906,14436 -170059,COC(=O)c1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1,0,0.74239093,507 -170060,NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1,0,0.3064844,9144 -170062,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1,0,0.2497103,12588 -170068,Cc1cc2nc(/C(C#N)=C\c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2cc1C,0,0.56105936,2099 -170069,O=C(Nc1nnc(Cc2ccccc2)s1)Nc1ccccc1F,0,0.45488623,3954 -170075,COc1cc(OC)c(CN2CCCN(C)CC2)cc1Br,0,0.2306889,13900 -170084,CC(C)OCCOc1ccc2oc(-c3ccco3)cc(=O)c2c1,0,0.5356573,2514 -170092,CCOc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC2=O,0,0.54726255,2311 -170118,COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1,0,0.6533889,1080 -170136,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1,0,0.28931344,10026 -170145,Cc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12,0,0.27242896,11041 -170156,Cc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1,0,0.3882888,5826 -170162,CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.27223682,11052 -170189,CCC(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1,0,0.43443456,4496 -170190,COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1Cl,0,0.4826574,3366 -170194,CNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1,0,0.2705965,11166 -170202,COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc1,0,0.4107337,5131 -170221,Cc1ccccc1C(=O)NC1CCCCCCC1,0,0.2304649,13919 -170244,COC1c2ccccc2C(=O)N1Cc1ccc(F)cc1,0,0.39806423,5501 -170249,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCCCC1,0,0.5422235,2398 -170271,CCOc1ccc(C(=S)N2CCCC2)c(OCC)c1,0,0.3114113,8903 -170275,Cc1cc(C)n(CCOc2ccc(Br)cc2)n1,0,0.32012436,8487 -170276,COC1C(C)=C(C)C(=O)N1Cc1ccc(F)cc1,0,0.3241866,8295 -170314,O=C(CCC(=O)N1CCCCCC1)NCc1ccc(F)cc1,0,0.11896802,21731 -170324,C/C(=N/Nc1ccccc1C(=O)O)c1cccs1,0,0.23240793,13776 -170325,COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O,0,0.2958524,9704 -170337,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1,0,0.72750527,572 -170340,CC1CN(C(=S)Nc2cccc(F)c2)CC(C)O1,0,0.18383507,17297 -170345,Cc1c(C(=O)Nc2ccc(Nc3ccccc3)cc2)cccc1[N+](=O)[O-],0,0.5433772,2374 -170347,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(C)cc1,0,0.5008875,3061 -170351,O=[N+]([O-])c1ccccc1/C=N\Nc1nccs1,0,0.5786935,1882 -170380,CCOc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1,0,0.6698224,928 -170449,Cc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1,0,0.6290465,1303 -170468,O=C(COc1ccccc1)Nc1cc(NC(=O)COc2ccccc2)cc(C(=O)O)c1,0,0.13720526,20627 -170474,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F,1,0.8014675,267 -170476,COc1ccc(F)cc1S(=O)(=O)n1nc(C)cc1C,0,0.4291287,4636 -170477,COc1ccc(F)cc1S(=O)(=O)n1cnc2ccccc21,0,0.4719836,3565 -170480,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2,0,0.4623266,3784 -170499,CCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.2768419,10771 -170506,COc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)c(OC)c1,0,0.26416653,11585 -170516,Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1,0,0.3488263,7224 -170526,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(OC)c2OC)cc1,0,0.4337975,4510 -170527,O=C(COc1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.24311334,13042 -170530,COc1ccc(C(=O)n2cnc3ccccc32)cc1[N+](=O)[O-],0,0.47944975,3421 -170532,CC(C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,0,0.2298249,13972 -170533,O=C(Nc1nnc(Cc2ccc(F)cc2)s1)Nc1ccccc1F,0,0.4076487,5223 -170554,COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1,0,0.2110292,15322 -170567,CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)O)c3ccccc23)cc1,0,0.5008972,3060 -170573,COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2OC(C)C)cc1,0,0.29223165,9881 -170591,COc1ccc2[nH]c(=O)c(CN(C(=O)C(C)C)c3ccccc3OC)cc2c1,0,0.32360604,8320 -170602,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccncc2)cc1,0,0.25956503,11892 -170606,CC(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.21012111,15394 -170607,COc1ccc(O)c(/C=N/N=C/c2cccc([N+](=O)[O-])c2)c1,0,0.74248165,504 -170610,Cc1nc2ccccc2n1Cc1ccccc1Br,0,0.3240197,8302 -170618,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccccn2)CC1,0,0.5423686,2395 -170638,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(C)c(C)c2)CC1,0,0.3471967,7295 -170644,COc1ccc(CNc2nccs2)cc1,0,0.23785901,13372 -170650,O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1,0,0.09126102,22938 -170652,Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c1,0,0.067665584,23447 -170670,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccncc1,0,0.66505855,974 -170678,COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1,0,0.22304672,14442 -170700,COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1cccc(F)c1,0,0.34764904,7280 -170711,O=[N+]([O-])c1ccc(O)c(C=Nc2cccc3ccccc23)c1,0,0.800448,272 -170713,Cc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3,0,0.57709163,1897 -170718,COc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1,0,0.32962498,8034 -170721,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,0,0.3640451,6657 -170741,O=Cc1cn(CCOc2ccccc2)c2ccccc12,0,0.6678558,947 -170746,O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1F,0,0.2952069,9735 -170763,Cc1oc(/N=C/c2cccc([N+](=O)[O-])c2)c(C#N)c1C,0,0.70317847,689 -170781,COC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1,0,0.2862377,10209 -170783,COc1ccc(OC)c(/C=C2\N=C(c3ccccc3)OC2=O)c1,0,0.60998124,1486 -170787,CCC(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.31248087,8851 -170806,N#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O,0,0.18619125,17134 -170809,O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2ccccc2)c1,0,0.2888359,10060 -170819,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1,0,0.6759562,886 -170829,CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2)cc1,0,0.20101993,16019 -170861,Cc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.44976673,4087 -170866,NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.1611588,18952 -170871,O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)s1,0,0.3703697,6439 -170889,CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1,0,0.32830188,8098 -170908,CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.22340631,14424 -170914,Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1,0,0.1908509,16787 -170916,COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O,0,0.21033451,15380 -170922,COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1,0,0.9402584,19 -170927,CCc1ccc(S(=O)(=O)Nc2nnc(N)s2)cc1,0,0.24522582,12893 -170931,CC(O)CNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C,0,0.12070351,21644 -170938,CCCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(=S)[nH]c1=O,0,0.13733768,20620 -170958,COc1ccc(OC)c(N2C(=O)CCCC2=O)c1,0,0.33596894,7751 -170959,COc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,0,0.41220137,5092 -170964,COc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OC)cc1Cl,0,0.33542058,7774 -170974,CCCCC1(C(=O)OC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.18753408,17035 -170993,COCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.20106779,16015 -170994,COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3F)s2)cc1,0,0.40623587,5263 -170998,Cc1cc(N/N=C/c2ccc(O)cc2O)c2ccccc2n1,0,0.91523314,39 -171001,COc1ccc(C)cc1NC(=O)c1nn(C)c(C(=O)Nc2cc(C)ccc2OC)c1[N+](=O)[O-],0,0.583406,1815 -171003,O=[N+]([O-])c1cccc(-n2nncc2-c2ccccc2)c1,0,0.34191456,7501 -171015,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl,0,0.08467506,23120 -171016,COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1,0,0.29293293,9846 -171060,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,0,0.24614185,12835 -171077,CCc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.30512863,9219 -171089,Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.37611765,6216 -171091,Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.49779156,3114 -171099,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC)cc2)cc1,0,0.43709394,4418 -171108,CCN(CC)N=Nc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.16865541,18410 -171131,Brc1cccc(C2Nc3cccc4cccc(c34)N2)c1,0,0.68077,847 -171149,Cc1cc(C(=O)O)ccc1NCc1cccnc1,0,0.15058984,19751 -171172,CCOc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1,0,0.5462739,2330 -171180,Cc1cc(C)nc(N2CCN(c3ccc(F)cc3)CC2)n1,0,0.38184637,6036 -171184,O=C(O)c1ccc(Cl)c(NCc2cccnc2)c1,0,0.15531024,19396 -171189,Cc1ccc(NC(=O)C2COc3ccccc3O2)c(C)c1,0,0.30107516,9436 -171192,Cc1cc(C)cc(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1,0,0.15914384,19080 -171196,O=C(O)c1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1,0,0.26936182,11246 -171213,CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1C,0,0.23981489,13269 -171214,COc1ccc(S(=O)(=O)N2CCCC2=O)cc1N(C)S(C)(=O)=O,0,0.233148,13726 -171220,CC(O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.17680469,17844 -171240,Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1,0,0.5643573,2057 -171248,Cn1c(C2CCCCC2)nc2ccccc21,0,0.26707235,11378 -171265,CN(C(=O)c1ccc2nc(N)sc2c1)c1ccccc1,0,0.38990688,5782 -171268,CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1,0,0.14970744,19814 -171295,COc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1,0,0.5356535,2515 -171310,C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(C)(=O)=O,0,0.33686396,7712 -171311,Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(=O)NC(C)C,0,0.15030432,19776 -171331,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)NCCCN1CCOCC1,0,0.28412887,10348 -171333,O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(Cl)cc1,0,0.5392333,2454 -171351,COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1OC,0,0.20186955,15967 -171353,S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,0,0.30238932,9372 -171359,CCCn1nnnc1NCc1ccc(CC)cc1,0,0.10079559,22612 -171369,COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC,0,0.57979333,1866 -171377,COc1ccc(NC(=O)CCSc2nc(C)cs2)cc1,0,0.2778702,10710 -171384,COc1cc(NC(C)=O)ccc1NC(=O)c1cc2ccccc2o1,0,0.364383,6642 -171390,CC(C)c1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.7147642,632 -171392,O=C(O)c1ccccc1OCCN1CCCC1=O,0,0.09392218,22852 -171403,Cc1ccc2[nH]c(CNC(=O)c3ccccc3F)cc2c1,0,0.3726164,6357 -171413,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(C)=O,0,0.27980936,10605 -171424,COCc1cc(C)nc2sc(C(=O)Nc3ccccc3Br)c(N)c12,1,0.7853968,330 -171425,COc1cc2c(cc1OC)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,0,0.6634272,993 -171430,COc1ccc2c(c1)sc1nc(=O)ccn12,0,0.35183826,7096 -171458,CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.18457782,17258 -171461,Cc1cc(C)cc(NC(=O)Cn2cc(C=O)c3ccccc32)c1,0,0.55385005,2199 -171465,CCOC(=O)c1cnc2ccc(Br)cc2c1NCCCN1CCOCC1,0,0.28526497,10268 -171469,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccccc1O,0,0.2802872,10576 -171479,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2[N+](=O)[O-])NC(=O)N1C,0,0.28833398,10086 -171495,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)Nc1ccccc1,0,0.32031262,8473 -171496,Cc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.30306318,9326 -171508,COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1OC,0,0.82017934,224 -171515,Cc1ccc(NC(=O)CCSc2nnc(C)o2)cc1,0,0.12728664,21260 -171521,O=C(Nc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1,0,0.6133045,1448 -171523,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,0,0.22471614,14327 -171524,COc1ccc(CCNC(=O)c2c(Cl)ccc(Cl)c2OC)cc1OC,0,0.5288773,2629 -171533,Cc1cc(C)nc(SCc2ccc(Cl)cc2)n1,0,0.3927173,5691 -171546,N#CCn1c(Cc2ccccc2)nc2ccccc2c1=O,0,0.43976137,4343 -171555,O=S(=O)(Nc1ccccn1)c1ccc(Br)cc1,0,0.34909013,7213 -171560,CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,1,0.10488062,22449 -171561,CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.16896121,18394 -171566,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C(C)(C)C,0,0.12307211,21502 -171567,CCOc1cc(S(=O)(=O)Nc2ccncc2)ccc1F,0,0.2550647,12177 -171609,COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,0.844367,162 -171626,CCC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,0,0.1863788,17117 -171636,CCc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,0,0.06718107,23450 -171644,CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1,0,0.18339759,17327 -171670,NC(=O)C1CCN(C(=O)CSc2nc(O)cc(=O)[nH]2)CC1,0,0.0660988,23462 -171674,O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1,0,0.45964718,3855 -171675,Cc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1,0,0.21998225,14667 -171696,O=C(NCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-],0,0.14607659,20052 -171697,O=S(=O)(/C=C/c1ccccc1)N1CCOCC1,0,0.56860524,2004 -171698,CCN(CC)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,0,0.35550556,6953 -171699,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1,0,0.24226926,13100 -171715,COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,0,0.20958544,15421 -171733,COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1,0,0.37931687,6106 -171736,O=C(Nc1ccc2ccccc2c1)c1ccccc1F,0,0.44222787,4276 -171738,CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,0,0.15288678,19575 -171750,CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S,0,0.60174274,1590 -171760,O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1,0,0.58205855,1832 -171767,NNc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.43886796,4374 -171772,CCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21,0,0.2956327,9714 -171779,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1OC,0,0.42782265,4675 -171784,CC(=O)c1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1,0,0.6200346,1383 -171788,CCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1,0,0.45279402,4011 -171836,Cc1nc2ccccc2n1Cc1ccccc1,0,0.32042712,8466 -171838,COc1cc2c(cc1C1C(C#N)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2,0,0.41683754,4952 -171840,CCN(CC)C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3,0,0.365088,6615 -171872,Nc1cccc(C(=O)Nc2cccc3ncccc23)c1,0,0.5502334,2258 -171885,C=CCNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,0,0.12892734,21164 -171900,COc1ccc(/C=N/Nc2cc(C)nc3ccc(C)cc23)c(OC)c1,0,0.8472082,154 -171903,Cc1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1,0,0.32808447,8104 -171907,O=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.27258763,11025 -171913,COCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.29900932,9544 -171915,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1ccccc1C(F)(F)F,0,0.20267363,15898 -171929,CCCC(C)NC(=O)C1c2ccccc2Oc2ccccc21,0,0.21034825,15379 -171941,COc1cc(NC(=O)C(C)C)ccc1NC(=O)c1cc2ccccc2o1,0,0.29517454,9738 -171950,Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Cl,0,0.25684154,12072 -171966,COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCC(C)CC1,0,0.32158205,8414 -171973,CC(Cc1ccccc1)NC(=O)CCCCC(=O)NC(C)Cc1ccccc1,0,0.25191295,12413 -171991,Cc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O,0,0.35801795,6862 -172000,COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)on1,0,0.3346131,7811 -172003,O=C(c1ccc(Cl)cc1Cl)N1CCc2ccccc21,0,0.48219687,3375 -172017,Cc1cc(NC(=O)NCc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1,0,0.28311032,10402 -172025,Cc1cc(NC(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2F)c1,0,0.34778053,7272 -172026,CC(=O)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,0,0.23410161,13657 -172028,CCOc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1,0,0.3585312,6847 -172041,COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C)cc1,0,0.2507754,12498 -172052,COc1ccc(C/C(=N\OC(C)=O)c2ccc(OC)cc2)cc1,0,0.29153553,9919 -172073,CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1OCC,0,0.3314831,7950 -172091,CN(C)C(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O,0,0.21573573,14999 -172097,Cc1cc(C(=O)Nc2ccc(F)cc2)c2ccccc2n1,0,0.49504986,3160 -172107,COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC,0,0.39717636,5527 -172121,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1,0,0.39575186,5590 -172129,Cc1ccc(C(=O)Cn2c(C(=O)O)cc3ccccc32)cc1,0,0.1278098,21226 -172146,C=CCn1c(NCc2ccccc2OC)nc2ccccc21,0,0.40238604,5370 -172151,COc1ccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)cc1Br,0,0.5896646,1751 -172159,Cc1cc(Nc2ccc(N(C)C)cc2)n2ncnc2n1,0,0.33993042,7585 -172172,CC(=O)Nc1cccc(CCc2nc3ccccc3[nH]2)c1,0,0.3342953,7826 -172173,Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1F,0,0.26167753,11752 -172179,Cc1ccc2nc(C3CCCCC3)[nH]c2c1,0,0.39673054,5549 -172199,CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.15811214,19172 -172205,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,0,0.10711898,22351 -172218,CCCC(=O)Nc1cc(C)cn(Cc2c(F)cccc2Cl)c1=O,0,0.3051531,9218 -172246,CC(=O)c1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1,0,0.43533397,4464 -172286,O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1,0,0.21918555,14732 -172287,COc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1OC,0,0.30010754,9479 -172291,Cc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N,0,0.41502917,5019 -172314,CCC1=NN(C(=O)c2ccccc2O)C(O)(c2ccccc2)C1,1,0.32736877,8139 -172320,CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,0,0.43654573,4442 -172327,CCCn1nnnc1NCc1ccc(OC)cc1OC,0,0.13708496,20635 -172340,CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.092191085,22906 -172342,CC1CCN(C(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)CC1,0,0.1795548,17623 -172344,CC(=O)Nc1ccc(Nc2cc(C)c3ccccc3n2)cc1,0,0.5592072,2127 -172351,O=C1Nc2ccccc2C1=Nc1ccc(Br)cc1,0,0.6974393,738 -172356,CCc1cc2c(NC(Cc3ccccc3)C(=O)O)nc(C)nc2s1,0,0.4139501,5044 -172373,Cc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1,0,0.32303974,8343 -172378,C/C(=N\NC(=O)c1cccnc1)c1ccc(Br)cc1,0,0.59069914,1729 -172379,Cc1cc(OCC(=O)N(C)Cc2ccccc2)cc(C)c1Cl,0,0.27778727,10716 -172394,Cc1cccc(NCc2c(O)ccc3ccccc23)n1,0,0.56711084,2021 -172397,C=CCn1c(NCc2ccccc2O)nc2ccccc21,0,0.4200037,4872 -172402,Cc1cccc(OCc2nn[nH]n2)c1C,0,0.22674787,14190 -172410,CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2)cc1,0,0.27484095,10878 -172416,Cc1nc(N)sc1-c1csc(Nc2cccc(O)c2)n1,0,0.42306072,4792 -172417,Oc1c(Br)cc(Br)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1Br,0,0.47421536,3526 -172418,Cc1ccccc1OCC(=O)Nc1cccc(Cl)c1C,0,0.27874842,10664 -172426,COc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.16363691,18763 -172433,COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OC)c3)CC2)cc1,0,0.24915084,12622 -172435,CCCc1nc(NCCCOCC)c2nnn(Cc3ccccc3)c2n1,0,0.2672943,11364 -172457,Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)n(C)c(=O)n2C,0,0.17451003,18014 -172478,O=C(O)C(c1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O,0,0.53772336,2482 -172488,CC(=O)Oc1ccc(/C=C/c2nc3ccccc3c(=O)o2)cc1,0,0.77676755,360 -172515,COc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.38533965,5935 -172523,CC(C)c1ccc(C(O)c2nc3ccccc3n2C)cc1,0,0.50315905,3023 -172524,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCC(=O)O)cc1,0,0.39618638,5570 -172532,Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12,1,0.8584499,126 -172537,COc1cc(OC)c(OC)cc1CNc1nnnn1C,0,0.20814157,15512 -172542,NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,0,0.12970321,21120 -172548,C[C@H]1C=C(C(=O)O)O[C@@H](OCc2ccc(CO)cc2)C1,0,0.090462446,22959 -172553,CCO[C@H]1OC(C(=O)O)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.12207223,21562 -172563,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1,0,0.1706765,18257 -172574,C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCc3ccc(CO)cc3)C2)cc1,0,0.2679603,11324 -172593,C#Cc1ccc([C@H]2C=C(C(=O)NCc3nc4ccccc4[nH]3)O[C@@H](OCC)[C@@H]2CCCO)cc1,0,0.4925629,3208 -172597,C[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCCCCO)C1,0,0.171849,18178 -172598,CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO,0,0.50947857,2934 -172611,C#CCNC(=O)C1=C[C@@H](C)[C@H](CCCO)[C@@H](OCC)O1,0,0.22054891,14617 -172615,C#CCNC(=O)C1=C[C@H](C)C[C@H](OCc2ccc(CO)cc2)O1,0,0.15922175,19075 -172619,CCO[C@H]1OC(C(N)=O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO,0,0.29903945,9541 -172628,O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1,0,0.1798141,17608 -172651,Cn1nc(C(=O)Nc2ccc(Br)cc2)cc1C(=O)Nc1ccc(Br)cc1,0,0.35190794,7092 -172686,Cc1cc(C)n(C(=O)c2ccccc2Cl)n1,0,0.3068253,9122 -172696,CCOc1ccc(Cn2c(=O)oc3ccccc32)cc1,0,0.40463242,5310 -172705,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.086755544,23066 -172715,CCn1c(=O)c(C(=O)Nc2ccc(C)cc2C)c(O)c2ccccc21,0,0.43706337,4420 -172716,O=S(=O)(c1ccccc1)N1CCN(CCO)CC1,0,0.18316032,17337 -172717,COc1ccc(N2CCN(CNC(=O)c3ccccc3)CC2)cc1,0,0.22041327,14630 -172732,CCC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.31969753,8503 -172738,CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.13967872,20462 -172758,Cc1ccc(S(=O)(=O)n2cnc(C)c2)cc1,0,0.3779587,6151 -172788,CCOCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3331271,7883 -172803,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc([N+](=O)[O-])o1,0,0.9261048,33 -172816,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1Cl,0,0.13323446,20907 -172823,CC(C)C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl,0,0.30340955,9303 -172827,Cc1ccccc1OCc1nc2ccccc2n1C,0,0.46246958,3781 -172833,CCOc1cc(OCC)cc(C(=O)NCc2ccco2)c1,0,0.20777908,15542 -172852,COc1cccc(NC(=O)Nc2cc(C)on2)c1,0,0.23017439,13939 -172864,CC(=O)C(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12898062,21160 -172882,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C,0,0.22890525,14029 -172905,CCOCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.0990416,22676 -172911,COc1ccc(Nc2nc(OC)nc(OC)n2)cc1,0,0.47557458,3501 -172912,CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)cn1,0,0.25411025,12256 -172915,Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br,0,0.18132336,17487 -172917,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc(Br)cc1,0,0.3483378,7250 -172923,COc1ccc(F)cc1S(=O)(=O)NCC1CCCO1,0,0.21822508,14809 -172929,COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1OC,0,0.65810305,1046 -172931,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.3392098,7619 -172959,CC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1,0,0.16746055,18490 -172966,CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1,0,0.24284105,13060 -172972,Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1C,0,0.29768828,9616 -172988,N#CCCN(CCC#N)C(=O)C1c2ccccc2Oc2ccccc21,0,0.2992505,9525 -173003,COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(C)(C)C,0,0.19673057,16330 -173006,CCCOc1ccccc1Cn1c(=O)oc2ccccc21,0,0.25087008,12488 -173018,Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3Cl)on2)c1,0,0.55059445,2252 -173021,CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1,0,0.27247918,11035 -173083,CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1,0,0.42960817,4630 -173088,O=C(Nc1ccc(Cl)cc1Cl)C1CCCO1,0,0.26116326,11778 -173092,O=C(NCc1cccnc1)C1CC(c2ccccc2Cl)=NO1,0,0.2508181,12492 -173103,Cc1ccc(C(=O)NCc2ccco2)cc1,0,0.18759245,17025 -173115,CCOc1cc(C)c(S(=O)(=O)NCc2ccccn2)cc1C,0,0.27342477,10964 -173127,Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,0,0.45200077,4033 -173136,C=Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1,0,0.38308883,6001 -173149,CCOc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C,0,0.3187765,8547 -173170,COc1ccc(Cl)cc1C(=O)Nc1cccnc1Cl,0,0.42670044,4705 -173185,COc1ccccc1-c1coc2c(CN(C)C)c(O)ccc2c1=O,0,0.5337526,2543 -173194,COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1,0,0.40790686,5214 -173205,CC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,0,0.52404976,2698 -173246,O=C(c1cccc2ccccc12)N1CCCCC1,0,0.28044406,10567 -173266,O=C(C1CCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.24947712,12605 -173288,O=C(O)c1ccc(NCc2cccs2)cc1,0,0.15231103,19620 -173289,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2,0,0.23948276,13281 -173301,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,0,0.27843937,10678 -173302,Cc1nc(SCc2ccccc2)n[nH]1,0,0.2816009,10496 -173318,COC(C(=O)N/N=C(\C)c1ccc(C)cc1)c1ccccc1,0,0.40873113,5193 -173322,CC(=O)Nc1ccc(C(=O)CN2C(=O)CSC2=O)cc1,0,0.12501879,21397 -173328,Clc1ccccc1OCCn1nnc2ccccc21,0,0.30472144,9241 -173331,CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1OCC,0,0.28011236,10590 -173337,COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC,0,0.24820106,12692 -173345,COc1ccccc1C(=O)Nc1cccc2cccnc12,0,0.59103954,1725 -173349,COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCCO2)c1,0,0.16718102,18514 -173374,COc1ccc(OCC(O)CN2CCCC2)cc1,0,0.17907853,17657 -173384,COc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1,0,0.8068221,254 -173408,COc1ccc(Cl)cc1N(C(C)=O)c1nc(C)cc(C)c1C#N,0,0.68210477,838 -173415,COc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1,0,0.5152237,2843 -173431,NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2,0,0.4664601,3687 -173456,COc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.43854785,4381 -173457,COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1C(C(=O)OC)CC2,0,0.36305153,6690 -173460,COC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.28751257,10136 -173461,Cc1ccccc1Nc1ncnc2c1cnn2C,0,0.491531,3228 -173470,CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cccc(C)c1,0,0.27578118,10825 -173471,COc1ccc(CCNc2nc(Cl)nc(NC(C)(C)CO)n2)cc1OC,0,0.5004159,3069 -173472,CCCOc1ccc(-c2csc3nc[nH]c(=O)c23)cc1,0,0.48330528,3353 -173473,CCCOC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O,0,0.30300897,9328 -173475,COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)cc1OC,0,0.30664563,9132 -173498,COc1ccccc1N1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,0,0.842526,167 -173522,O=C(NC1CCNCC1)C1CCCCC1,0,0.19431311,16523 -173529,Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c(O)c1,1,0.8362205,182 -173533,O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12,0,0.3948418,5619 -173537,NCCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2,0,0.26291454,11675 -173544,CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1,0,0.14768253,19955 -173554,Cc1cc(Nc2ccc(Cl)cc2)n2ncnc2n1,0,0.36132625,6751 -173560,CCc1c(C)nc2c(-c3ccccc3OC)c(C)[nH]n2c1=O,0,0.65321404,1082 -173561,Cc1ccc(C)c(-c2csc(-c3cccnc3)n2)c1,0,0.5556962,2175 -173581,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.2447813,12925 -173608,CCOC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O,0,0.31766084,8598 -173612,O=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl,0,0.3217293,8407 -173628,Cc1ccc2oc(=O)n(Cc3ccccc3)c2c1,0,0.34842235,7243 -173667,CCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1,0,0.2693006,11252 -173681,CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26470926,11546 -173683,CC(NC(=S)NC1CCCCC1)c1ccccc1,0,0.24626985,12827 -173697,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,0,0.18990631,16869 -173699,COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1,0,0.43673378,4429 -173700,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,0,0.4654692,3713 -173702,CC(=O)Nc1ccc(OCC(O)Cn2cccn2)cc1,0,0.2114203,15293 -173714,CCn1nccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,0,0.14766209,19956 -173742,Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,0,0.12927663,21144 -173758,O=C1NC(c2ccccc2)Oc2ccccc21,0,0.2752722,10851 -173809,COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1,0,0.39717793,5525 -173810,COc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br,0,0.53490126,2527 -173815,O=c1oc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12,0,0.56990767,1989 -173827,CC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.32539776,8239 -173831,Cc1cccc(Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1,0,0.19742206,16288 -173834,O=C(Cc1cccs1)Nc1ccccc1,0,0.27100298,11137 -173835,Cc1ccccc1NC(=S)N1CCN(c2ccccc2Cl)CC1,0,0.17818297,17740 -173843,CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1)S(=O)(=O)c1ccccc1,0,0.5018647,3045 -173845,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1,0,0.33670512,7721 -173884,O=C(COc1ccccc1F)N1CCCc2ccccc21,0,0.123993605,21452 -173893,COc1cc(SC)ccc1C(=O)N1CCc2ccccc21,0,0.44568953,4189 -173903,COc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O,0,0.2829822,10408 -173909,Cc1ccc2c(c1)c1c3n2CCN(C=O)C3CCC1,0,0.52760035,2644 -173910,CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O,0,0.38821748,5828 -173912,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1C,0,0.33694267,7708 -173921,O=C(CN1CCOCC1)Nc1ccc([N+](=O)[O-])cc1,0,0.15412779,19491 -173954,COc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC,0,0.21035543,15377 -173981,CCSc1nsc(NC(=O)Nc2ccccc2F)n1,0,0.20433976,15787 -174000,Cc1nc(NCCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1,0,0.28006986,10595 -174017,Cc1ccc(OCCn2c(C)nc3ccccc32)cc1,0,0.3270552,8157 -174019,Cc1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.43393952,4506 -174032,O=[N+]([O-])c1ccc(-n2nncc2-c2ccccc2)cc1,0,0.29175618,9909 -174038,O=C(/C=C/c1ccccc1)Nc1cccnc1,0,0.39058718,5753 -174053,CN1C(=O)c2ccccc2N(C)C1c1ccc(F)cc1,0,0.39589006,5584 -174057,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1,0,0.15194152,19651 -174067,OC(c1ccccc1)c1nc2ccccc2[nH]1,0,0.39087263,5741 -174100,COc1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1,0,0.31404006,8786 -174107,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21,0,0.3144956,8756 -174125,CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1,0,0.37286162,6348 -174151,CC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1,0,0.27378747,10943 -174155,CCOC(=O)c1ccc(NC(=O)N2C3CCCC2CC(NC(C)=O)C3)cc1,0,0.16347568,18779 -174161,CCn1c(SCCN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09759947,22733 -174170,COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.49146226,3229 -174171,Cc1cccc2c1c(N=NC(N)=S)c(O)n2C1OC(CO)C(O)C(O)C1O,0,0.6290527,1301 -174180,CCCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1,0,0.15400217,19510 -174186,CCn1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O,0,0.79882,275 -174196,Cc1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)cc1,0,0.16042459,18995 -174202,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3C(C)CCCC3C)cc2)CC1,0,0.15336852,19549 -174223,COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.2073614,15575 -174232,Cc1ccc(NC(=O)C(C)SCc2ccccc2)cc1,0,0.20960113,15419 -174239,Cc1ccc(C)c(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1,0,0.16838656,18425 -174240,COc1ccc(Br)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C,0,0.4449999,4201 -174243,Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1,0,0.34266123,7464 -174286,CCCCN1C2CCCC1CC(NC(=O)c1ccccc1Cl)C2,0,0.24053447,13218 -174287,COCCSc1ccccc1C(=O)N1CCc2ccccc21,0,0.29138735,9928 -174291,CCc1c(C)nc2ncnn2c1Nc1ccccc1C,0,0.45081273,4066 -174316,Cc1cc(C)c(S(=O)(=O)Nc2ncccc2C)c(C)c1,0,0.409594,5162 -174335,Cc1cc(C)cc(NC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,0,0.2597812,11879 -174347,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.35380322,7023 -174371,CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.2194028,14713 -174426,C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21,0,0.5792731,1875 -174441,Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCO)C3=O)c1,0,0.52520293,2682 -174459,O=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21,0,0.25319636,12323 -174470,Cc1ccccc1N=Nc1c(N)n[nH]c1N,0,0.48859742,3288 -174484,O=C(N/C(=C\c1ccc(O)cc1)C(=O)N1CCCCC1)c1ccccc1,0,0.12012272,21670 -174558,COC(=O)C1(CCSC)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21,0,0.14483379,20128 -174564,CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1,0,0.6742113,895 -174572,Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1,0,0.2456121,12865 -174574,CCOC(=O)CNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,0,0.25606677,12118 -174575,CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21458684,15091 -174603,CC(C)(C)NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,0,0.23840609,13336 -174629,Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],0,0.18688415,17078 -174642,COc1ccccc1NC(=O)CCN1CCN(c2ccc(Cl)cc2)CC1,0,0.2575036,12025 -174647,Cc1ccccc1C(=O)NNC(=O)c1ccncc1,0,0.22913434,14014 -174648,Cc1ccccc1-c1cc2nc(C)c(C)c(=O)n2[nH]1,0,0.5400386,2439 -174655,CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12,0,0.4502329,4076 -174660,CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22548819,14278 -174674,CCOc1ccc2[nH]c3c(c2c1)CNCC3,0,0.38645083,5896 -174679,COCCN(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O,0,0.29222608,9882 -174681,COc1ccc(NC(=O)CC(C(=O)O)C(C)c2ccccc2)cc1,0,0.2010974,16011 -174686,Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccccc1Cl,0,0.36055717,6777 -174693,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)cc1OC,0,0.29336628,9825 -174698,O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1,0,0.24805357,12700 -174699,Cc1cc(C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,0,0.6126523,1453 -174703,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(F)cc1)c1cccs1,0,0.19575977,16413 -174715,COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O,0,0.1460598,20055 -174740,CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1,0,0.18381691,17299 -174748,Cc1nc(Nc2ccccc2F)c2nnn(Cc3ccccc3Cl)c2n1,0,0.2502693,12538 -174758,CCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1,0,0.4379621,4391 -174764,CCCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O,1,0.9127038,44 -174804,Cc1ccc2c(c1)N(CC(=O)Nc1ncccc1C)C(=O)C(C(C)C)O2,0,0.13347787,20887 -174813,COc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.21539433,15023 -174816,O=C(c1ccccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26969537,11227 -174831,CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1F,0,0.10497306,22444 -174835,CC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.30055302,9454 -174841,O=P(c1ccccc1)(c1ccccc1)C(O)c1ccc(Br)cc1,0,0.4831738,3359 -174843,Cc1nc2ccccc2c(=O)n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.44999138,4084 -174855,COc1ccc2oc(=N)c(C(=O)Nc3ccc(Br)cc3)cc2c1,0,0.6869926,797 -174865,Cc1cc2nc3n(c2cc1C)CCCN3,0,0.39332548,5665 -174885,O=S(=O)(NCCN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.2633048,11649 -174890,O=C(CCCl)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.47539967,3504 -174897,O=C(O)c1ccc(Cn2ccc3ccccc32)o1,0,0.18681417,17085 -174899,COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)c(Cl)c1,0,0.16549066,18632 -174901,CC(Cl)C(=O)N1c2ccccc2CCc2ccccc21,0,0.3612283,6753 -174911,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(F)c1,0,0.11077037,22191 -174916,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24413933,12973 -174925,CS(=O)(=O)N(CC(=O)N1CCCC1)c1cc(Cl)ccc1Cl,0,0.18277477,17369 -174930,Cc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1,0,0.21897179,14748 -174931,CC(=O)N1N=C(c2ccco2)CC1c1ccco1,0,0.34565696,7343 -174945,NC(=O)c1ccccc1NC(=O)Cc1cccs1,0,0.18772589,17014 -174953,CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.31385574,8799 -174955,Cc1cc(C)n(C(=O)c2cccc([N+](=O)[O-])c2)n1,0,0.27959612,10617 -174966,CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12,0,0.40140906,5402 -174971,CC(C)Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,1,0.23408614,13658 -174980,COc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,0,0.34856352,7234 -174990,COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1,0,0.72208667,591 -175020,Cc1ccc(CNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)cc1,0,0.1237231,21468 -175027,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1Cl,0,0.23749422,13397 -175049,O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.19775222,16249 -175062,COC(=O)C1(CO)NC(c2ccc(C)cc2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.22130513,14555 -175067,C/C(=N/Nc1nc(C)c(C)s1)c1cccc([N+](=O)[O-])c1,0,0.6737314,900 -175070,Cc1ccc(C2SCC(=O)N2c2ccccc2)cc1,0,0.32185552,8402 -175072,COc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c(OC)c1,0,0.13562845,20738 -175076,C=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,0,0.23954628,13278 -175090,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1,0,0.47044012,3592 -175092,CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.13803943,20569 -175109,c1ccc(-c2cnnn2-c2ccccc2)cc1,0,0.35371795,7026 -175126,O=C(NN=C1CCCC1)c1cccc(Br)c1,0,0.2556467,12150 -175127,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)c(OC)c3)C2)cc1,0,0.28845552,10080 -175140,O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1,0,0.16720195,18511 -175155,Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1,0,0.34371343,7420 -175164,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccccc1OC,0,0.37682542,6192 -175168,COc1ccc(-n2c(C)nnc2SCC(=O)N2CCOCC2)cc1,0,0.04544,23606 -175170,CC(C)c1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.27658063,10781 -175171,O=[N+]([O-])c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1,0,0.25780195,12002 -175175,COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1,0,0.6576686,1051 -175203,CCN(CC)c1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1,0,0.3843114,5956 -175206,O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccc(O)cc1,0,0.6344507,1248 -175212,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1,0,0.45601457,3929 -175226,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1,0,0.22779985,14120 -175241,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1,0,0.15313472,19560 -175245,Clc1cccc(C2Nc3cccc4cccc(c34)N2)c1Cl,0,0.732003,558 -175251,CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1ccc(Br)cc1,0,0.27174273,11078 -175260,Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1,0,0.15041581,19765 -175267,COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,0,0.5145568,2853 -175286,COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1,0,0.13382147,20867 -175290,Cc1ccc([N+](=O)[O-])cc1NC(=O)CNC1CCCCC1,0,0.12868676,21176 -175328,O=[N+]([O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.31037918,8948 -175329,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1,0,0.11670344,21861 -175332,COc1ccc(Nc2ncnc3ccc(C)cc23)cc1,0,0.65922934,1037 -175344,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1,0,0.10310278,22532 -175352,CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(OC)c1,0,0.23535623,13580 -175357,COc1ccc(NC(=O)COc2ccc(Br)cc2)c(OC)c1,0,0.25518835,12171 -175375,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(Cl)cc1,0,0.20305794,15872 -175379,Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2Cc1ccccc1,0,0.13893497,20520 -175382,Cc1cc(C(=O)O)ccc1N=Cc1c(O)ccc2ccccc12,0,0.52686656,2655 -175388,O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0,0.20010701,16090 -175395,O=C(Nc1ccc(Cl)cc1)c1ccco1,0,0.2335445,13700 -175420,COc1ccc(OC)c(NC(=O)COc2ccc(Br)cc2)c1,0,0.27306682,10985 -175426,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccccc1[N+](=O)[O-],0,0.2848841,10296 -175429,COc1ccc2nc(NC(=O)c3ccccc3F)sc2c1,0,0.5310924,2582 -175439,COc1cccc(C(=O)NCc2ccco2)c1,0,0.18489355,17223 -175463,CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1,0,0.19051643,16820 -175464,Cc1cc(NC(=O)c2ccc(C)c(C)c2)no1,0,0.333325,7874 -175469,CCC(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1,0,0.26700315,11385 -175470,CC(=O)c1ccc(OCCCCOc2ccc(C(C)=O)cc2)cc1,0,0.25293115,12339 -175485,OCCCc1cn(Cc2ccccc2)c2ccccc12,0,0.42466825,4755 -175488,CC(=O)Nc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.3853767,5932 -175490,COc1ccc(-c2oc3ncnc(NCCCO)c3c2-c2ccc(OC)cc2)cc1,0,0.562862,2076 -175510,N#CCNC1CC(=O)N(c2ccccc2)C1=O,0,0.18268698,17375 -175512,CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1C,0,0.19387457,16556 -175520,COc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1,0,0.29521564,9733 -175532,Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(Br)c1,0,0.40955308,5163 -175539,Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2nccs2)c1,0,0.14064166,20396 -175550,O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1,0,0.3283959,8091 -175585,CC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,0,0.49514213,3157 -175597,CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.061571676,23511 -175599,Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1,0,0.25776076,12006 -175606,CC(=O)Nc1ccc2c(c1)nc(C)n2Cc1ccccc1,0,0.3547147,6985 -175618,CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C,0,0.7512665,469 -175619,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O,1,0.7718248,387 -175625,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1,0,0.16156214,18924 -175656,COc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1,0,0.39438024,5633 -175659,CC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.27140337,11107 -175669,CC(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12,0,0.35238543,7074 -175702,S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,0,0.27635586,10794 -175713,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1,0,0.5432055,2378 -175716,COc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1,0,0.16355224,18771 -175774,COCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1,0,0.43953094,4349 -175775,COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1C,0,0.23677894,13449 -175789,CCOc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1,0,0.48245326,3371 -175807,COc1ccc(C2(C)CC(C)(C)Nc3ccccc32)cc1,0,0.37327224,6328 -175815,O=C(NC(=S)Nc1ccccc1Br)c1cccnc1,0,0.34217224,7486 -175822,CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1,0,0.7687041,397 -175848,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1,0,0.13328396,20903 -175849,CC(C)c1ccc(CNn2cnnc2)cc1,0,0.25971556,11883 -175894,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.5801989,1858 -175909,CCN(C(=O)c1ccccc1F)c1nc(-c2ccc(OC)cc2)cs1,0,0.53133476,2576 -175911,CCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1,1,0.7377471,533 -175916,CCC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccc(OC)cc1,0,0.14258277,20269 -175918,CC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.32680455,8171 -175921,CC(=O)C(c1ccccc1)C(c1ccccc1)C(C)[N+](=O)[O-],0,0.30139548,9422 -175924,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0,0.14898877,19861 -175962,CCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(OCC)c1OCC,0,0.37418926,6299 -175966,CC(=O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1,0,0.23523676,13588 -175980,CCN1C(=O)CSC1=Nc1ccc(C(=O)O)cc1,0,0.119074635,21722 -175982,COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1OC,0,0.35392606,7020 -175995,CCN1N=C(c2ccccc2)CCC1=O,0,0.26321343,11655 -176013,Cc1nc(Nc2ccccc2Br)c2nnn(Cc3ccccc3)c2n1,0,0.43796137,4392 -176028,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1,0,0.21078105,15342 -176029,Cc1cccn2c(=O)c(C=C(C#N)C#N)c(N3CCN(C)CC3)nc12,0,0.44491097,4208 -176036,O=C(Cn1nc(Cl)nc1Cl)c1ccccc1,0,0.27909437,10639 -176037,Cc1ccc(C)c(NC(=O)C2C3C=CC(O3)C2C(=O)O)c1,0,0.18342766,17326 -176041,COc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)c1,0,0.27546358,10841 -176043,O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1-2,0,0.2840413,10353 -176044,Cc1ccc(-c2nc(=O)[nH]c3ccc(Br)cc23)cc1,0,0.73896974,527 -176045,CCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,0,0.3268671,8167 -176064,COCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.35985166,6805 -176067,Cc1cc(C)c(NC(=O)C2CC(=O)N(C(C)C)C2)c(C)c1,0,0.35783646,6873 -176100,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4OC)cc3C2=O)cc1,0,0.40925294,5178 -176119,Cc1ccccc1NC(=O)c1sc(NC(=O)C2CC2)nc1C,0,0.3360555,7746 -176132,Nc1ccc2nn(-c3cc([N+](=O)[O-])ccc3O)nc2c1,0,0.6391165,1203 -176146,C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,0,0.17255569,18139 -176152,O=C(O)c1ccc(C(=O)Nc2cccc3ccccc23)c(C(=O)O)c1,0,0.15364379,19534 -176162,COc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O,0,0.4203198,4863 -176255,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0.30376324,9285 -176260,O=C1NC(=O)c2cc([N+](=O)[O-])cc3cccc1c23,0,0.79599565,283 -176268,CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,0,0.22137842,14548 -176272,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.34158012,7518 -176276,CS(=O)(=O)Nc1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0,0.1631099,18802 -176279,CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,0,0.48007634,3403 -176289,CCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1,0,0.16606745,18582 -176294,O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.20014098,16087 -176312,Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1,0,0.26643744,11417 -176315,O=C(O)c1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1,0,0.30715775,9101 -176320,O=c1[nH]cnc(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)nc[nH]c1=O,0,0.44166827,4293 -176323,COc1ccc(-n2c(O)c(/C=C3\C=Nc4ccccc43)c(=O)[nH]c2=O)cc1,0,0.5667076,2027 -176335,O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1,0,0.7351835,550 -176347,Cc1ccc2[nH]c3nc(NN)nnc3c2c1,0,0.4769451,3475 -176367,NC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21,0,0.19022584,16845 -176368,C=CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC,0,0.5996168,1621 -176392,Cc1ccc(C(=O)O)cc1NCc1ccncc1,0,0.10724266,22342 -176397,O=[N+]([O-])c1ccc2nc(C(O)C(O)c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,0,0.76275563,416 -176398,O=C(O)c1cccc(N=C2NC(=O)C(CO)(CO)S2)c1,0,0.1275064,21247 -176403,Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl,0,0.4823647,3372 -176421,COC(=O)[C@@](C)(O)C1(C(=O)SC(C)(C)C)CC1,0,0.3843629,5954 -176423,CS(=O)(=O)N1c2ccccc2[C@@]2(Br)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]12,0,0.090085864,22969 -176436,COc1ccc2c(c1)[C@]13CCCCC1C(C2)N(C)CC3,0,0.2637687,11614 -176439,COc1c(O)cccc1[C@@H](O)C1CCN(CCc2ccc(F)cc2)CC1,0,0.37684897,6191 -176441,OCCNc1nc(Nc2ccccc2OC(F)(F)F)nc(N2CCCC2)n1,0,0.42528677,4738 -176449,COCCN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.28462836,10317 -176456,COc1c(F)cc2[nH]c3c(c2c1F)CCNC3=O,0,0.55570656,2174 -176458,NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0,0.28162873,10494 -176475,COc1cccc(CN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1,0,0.25325665,12317 -176487,CCCCOc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.60277367,1581 -176496,COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.24555866,12870 -176525,COc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1,0,0.41488886,5021 -176566,COc1ccc(Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1,0,0.49080873,3244 -176573,CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,1,0.46245766,3782 -176602,COc1ccccc1CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O,0,0.26292184,11674 -176619,CC1=C(c2ccccc2)CCC1=O,0,0.2586715,11949 -176632,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.30886543,9030 -176634,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.1954302,16438 -176643,COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.18014067,17585 -176645,CC1(C)CC(=O)C=C(c2cccc3c2oc2ccccc23)C1,0,0.5327417,2554 -176658,COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.12541017,21376 -176681,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,0,0.30023265,9470 -176682,CN(C(=O)OC(C)(C)C)c1ccc(-c2nc3ccccc3s2)cc1,0,0.53990084,2442 -176697,O=C(Cc1cccs1)Nc1ccc(F)cc1,0,0.20452909,15774 -176701,CCOc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1,1,0.77832127,350 -176705,O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCO,0,0.26175937,11744 -176741,CN1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,0,0.48302287,3362 -176756,O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Br)cc1,0,0.55357367,2207 -176795,CCCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,0,0.45297873,4003 -176818,CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21,0,0.61482406,1437 -176830,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)(C)C,0,0.20033203,16080 -176833,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1,0,0.21708718,14887 -176840,CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1cccc(OC)c1,0,0.23909424,13298 -176848,CC(C)C(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.22616734,14233 -176876,CC(=O)Nc1cccc(NC(=O)Cc2cccs2)c1,0,0.17881584,17682 -176915,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl,1,0.73630774,541 -176922,CC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,0,0.6363652,1231 -176926,CC1CN(c2cnn(C(C)C)c(=O)c2Cl)CC(C)O1,0,0.26603723,11451 -176940,Cc1c(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,0,0.10085949,22611 -176944,CCc1cc(=O)n2[nH]c(-c3ccccc3)c(-c3ccccc3)c2n1,1,0.45529923,3943 -176945,Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1,0,0.31886077,8541 -176947,COc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O,0,0.16991144,18322 -176992,COc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)cc1,0,0.23828289,13348 -177000,COc1cccc(N2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)c1,0,0.18031879,17570 -177006,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.19374013,16566 -177010,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccccc3)[C@H]2C1=O,0,0.13330191,20901 -177021,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl,0,0.19596846,16399 -177041,Oc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(O)c1,0,0.24822594,12688 -177043,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(N(C)C)cc1,0,0.42280263,4802 -177044,Cc1coc2cc3oc(=O)c(CC(=O)N(C)CC(=O)O)c(C)c3cc12,0,0.20796336,15525 -177057,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,0,0.63747555,1223 -177058,COCCCN1CC(=O)N2C(c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.25932336,11910 -177067,CCOc1ccc(CC(=O)NCCc2cnc[nH]2)cc1,0,0.17930788,17635 -177071,COc1ccc(CC(=O)NCCc2cnc[nH]2)cc1,0,0.15802997,19180 -177092,CCCn1nc(NC(=O)C(C)(C)C)c2cc3cc(OC)ccc3nc21,1,0.8077528,249 -177106,CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1,0,0.30490446,9229 -177113,COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1,0,0.5523539,2221 -177120,COc1cc2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]c2cc1OC,0,0.7691361,392 -177121,Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12,0,0.2942249,9782 -177128,C#CCN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O,0,0.5385396,2460 -177137,CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O,0,0.25800446,11986 -177153,C=C1CCN([C@@H](CC(C)C)C(=O)NCc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21,0,0.27837378,10680 -177158,COCCN1CC(=O)N2C(c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.2503292,12533 -177166,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21,0,0.2440081,12981 -177183,Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.21905053,14737 -177185,COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(C)=O,0,0.37389022,6306 -177193,CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,0,0.3220925,8386 -177194,N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1,0,0.1211357,21617 -177196,CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,0,0.273017,10991 -177200,COc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1,0,0.22433706,14354 -177209,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccc(OC)cc2)SC1(C)C,0,0.1703112,18295 -177217,COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C1CCCC1,0,0.15352288,19541 -177235,COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(OC)cc1,0,0.24764483,12724 -177236,O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1,0,0.17222935,18162 -177254,COc1ccccc1CN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.27762485,10721 -177289,CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1,0,0.15212035,19635 -177309,O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1O,0,0.8107516,243 -177317,COCCNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1,0,0.23793611,13368 -177319,COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.18073937,17538 -177329,Cc1ccc(C#N)c(SCCN2CCCCC2)n1,0,0.30279833,9339 -177335,COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)cc1,0,0.63958013,1199 -177337,O=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,0,0.07809245,23280 -177360,COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1,0,0.2227916,14456 -177369,NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21,0,0.3992045,5467 -177385,Cc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1C,0,0.45399967,3979 -177394,COCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O,0,0.15631369,19325 -177421,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O,1,0.62597346,1323 -177422,COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O,0,0.53396946,2540 -177427,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.144528,20146 -177428,Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O,0,0.37976187,6092 -177429,CCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12,0,0.3288816,8067 -177438,Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1Cl,0,0.6990531,729 -177439,Cc1oc2cc3oc(=O)cc(C)c3cc2c1C,0,0.6857488,809 -177446,CCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0,0.16127588,18945 -177449,COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O,0,0.32875058,8075 -177452,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCOCC3)cc21,0,0.21821965,14810 -177468,COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O,0,0.83000875,192 -177480,COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC,0,0.5198257,2759 -177529,Cc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1,0,0.16174722,18916 -177535,Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1O,0,0.5122734,2893 -177539,CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)cc2)n1,0,0.19927889,16137 -177562,CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCCC2C)c1O,0,0.36576775,6596 -177586,C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,0,0.5611949,2095 -177589,COc1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1OC,0,0.63157004,1276 -177590,C[C@]12CCC3C(CC[C@H]4CCCC[C@]34C)C1CC[C@@]2(O)CNCCO,0,0.31336036,8813 -177600,COC(=O)CC(NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O)C(=O)OC,0,0.1395113,20478 -177608,CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C(C)C)C3,0,0.5003124,3072 -177613,CCOc1ccccc1/C=N/n1c(COc2ccccc2)n[nH]c1=S,0,0.3665158,6575 -177623,Cc1oc2ccc(OC(C(=O)O)c3ccccc3)cc2c1C(=O)O,0,0.20046943,16067 -177625,CCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0,0.43271822,4549 -177639,OC1c2cc(Br)ccc2N=C2CCCN21,0,0.3054064,9204 -177655,CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Br)cc3)coc12,0,0.39375752,5652 -177656,CCOc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1,0,0.6121654,1460 -177663,COc1ccc(-c2c(-c3ccc(OC)cc3O)nc(C)nc2C(F)(F)F)cc1,0,0.8399716,174 -177686,COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1,0,0.34777546,7273 -177694,COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(Br)c1O,0,0.19998497,16097 -177695,COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC,0,0.33116075,7966 -177722,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,0,0.45217025,4029 -177730,CC(C)(O)CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.113525644,22038 -177734,CCCOc1ccccc1NP(=O)(Oc1ccccc1)Oc1ccccc1,0,0.53702503,2491 -177739,CC(C)c1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1,0,0.20401824,15811 -177750,COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-],1,0.5645552,2053 -177778,CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Cc1cc(C(=O)O)ccc1O2,0,0.3782582,6138 -177781,Cc1cc(C)nc(N/N=C/c2ccncc2)n1,0,0.5296857,2606 -177812,COc1cc(OC)cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1,0,0.44728154,4145 -177826,Cc1cc(C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C,0,0.86428666,112 -177828,CC(C)CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O,0,0.396852,5545 -177842,CC(C)(C)C(=O)Nc1scc(-c2ccc(-c3ccccc3)cc2)c1C(=O)O,0,0.2916124,9913 -177874,Cc1oc2cc3oc(=O)c(CC(=O)NCCCC(=O)O)c(C)c3cc2c1C,0,0.31850314,8553 -177881,COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,0,0.31584117,8683 -177888,Cc1c(C)n(CCCN(C)C)c2ncnc(Nc3ccccc3)c12,0,0.44168454,4291 -177894,Cc1nc(Nc2ccccc2F)c2oc3ccccc3c2n1,0,0.5859599,1783 -177909,COc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.8717554,101 -177923,C[C@]12CCC(=O)CC1CCC1C2CC[C@]2(C)C(OC(=O)CCC(=O)O)CCC12,0,0.21771142,14854 -177925,Oc1ccc2ccccc2c1CNc1ccccn1,0,0.54690796,2321 -177933,Cc1oc2c(CN3CCCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1,0,0.38354602,5987 -177947,CCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21,1,0.75334334,461 -177951,CC(C)C(=O)Nc1nnc(CCc2ccccc2)s1,0,0.16970076,18335 -177970,O=C(NCCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.1404712,20412 -177986,O=C(NCCCCCCNC(=O)c1ccccc1O)c1ccccc1O,0,0.5759482,1907 -177997,O=c1c2ccccc2nc(-c2ccco2)n1CCc1ccc(O)cc1,0,0.5318238,2568 -178008,COc1ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(=O)oc2c1,0,0.24430059,12967 -178027,CCOc1ccc2[nH]c3c(NCCOC)ncnc3c2c1,0,0.4831878,3358 -178030,Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,0,0.15970735,19038 -178041,COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC,0,0.47097757,3581 -178048,CCCCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,0,0.33209363,7932 -178055,CSc1nc(NCC(C)O)c2c3c(sc2n1)CN(C)CC3,0,0.5113715,2902 -178075,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1,0,0.0658954,23463 -178097,Cc1nn(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc12,0,0.2044829,15776 -178104,COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1,0,0.6310311,1282 -178110,COc1cccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N23)c1,0,0.2739849,10932 -178135,COc1ccc(Cn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1,0,0.29879233,9554 -178138,Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.27086964,11147 -178149,CCCN1CCc2c(sc3nc(SCC)n(-c4ccc(OC)cc4)c(=O)c23)C1,0,0.6234482,1347 -178157,CCn1c(SCc2ccccc2F)nnc1-c1ccncc1,0,0.112091795,22136 -178184,COC(=O)C1(C(=O)O)Cc2cc([N+](=O)[O-])ccc2N2CCCC21,0,0.24104157,13181 -178194,COc1cccc2cc(C(=O)NC(C)c3ccccc3)c(=O)oc12,0,0.46307433,3765 -178199,Cc1ccc(Cn2ncc3c(NCCCN(C)C)ncnc32)cc1,0,0.17685503,17840 -178208,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cc(OC)ccc1OC,0,0.4008184,5418 -178213,NNC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,0,0.29172572,9910 -178218,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)O)CC2)cc1,0,0.082338825,23190 -178224,COc1c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(C)c(=O)n1C,0,0.4079948,5213 -178225,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1,0,0.16896127,18393 -178226,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,0,0.13336822,20895 -178243,COc1ccccc1C(O)P(=O)(OCC(C)C)c1ccc(N(C)C)cc1,0,0.4258385,4721 -178257,CNC(=O)/C(C#N)=C/c1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c(C)cccn2c1=O,0,0.40811932,5204 -178267,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.331231,7962 -178288,CCOC(=O)C1CCCN(C(=O)c2cc3c(OC)c(OC)c(OC)cc3[nH]2)C1,0,0.21640024,14957 -178295,CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,0,0.47814515,3449 -178319,COCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,0,0.3607643,6768 -178346,CC1CCCCN1CC(O)c1c[nH]c2ccccc12,0,0.17761002,17774 -178350,Oc1ccc(-c2[nH]ncc2-c2ccc(Br)cc2)c(O)c1,0,0.7915043,300 -178352,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)cc1,0,0.33572587,7759 -178354,CC(C)OCCCN1CC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,0,0.23187819,13808 -178369,CCCN(CCC)c1nc(-c2ccccn2)nc2ccccc12,1,0.543623,2372 -178392,COc1ccc(-c2nc3ccccc3c(=O)n2CC(C)C)cc1,0,0.444923,4205 -178416,CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCN(C)C3,0,0.43075168,4599 -178429,Cn1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O,1,0.8636384,116 -178434,COc1cccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)c1,0,0.50085723,3062 -178449,CCC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C,0,0.22731872,14162 -178463,CC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1,0,0.5825492,1825 -178467,CCc1nc(SCc2ccc(Br)cc2)n[nH]1,0,0.38760737,5852 -178486,COC(=O)Cc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O,0,0.27260098,11022 -178493,COc1ccc(C)cc1Nc1nc(-c2ccccc2O)nc2ccccc12,0,0.8031708,264 -178502,Cc1ccc(-n2c(O)c(C=NCCN3CCNCC3)c(=O)[nH]c2=S)cc1,0,0.34812477,7256 -178507,Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2O)n1,0,0.72004527,604 -178517,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O,0,0.61023337,1484 -178520,Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3F)ccc12,0,0.18135464,17480 -178522,C[C@]12CCC3C(CCC4=C/C(=N/OCC(=O)NC(CCC(=O)O)C(=O)O)CC[C@@]43C)C1CCC2O,0,0.14895548,19865 -178545,CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,0,0.30948213,8996 -178547,Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1,0,0.32605565,8218 -178549,O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.53102005,2583 -178555,Cc1c(C)n(-c2ccccc2)c2ncnc(NCCCN(C)C)c12,0,0.41636404,4966 -178568,CN(C)CCCn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.41534105,5007 -178572,CCn1cc(C(=O)NCCC(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3,0,0.128826,21171 -178577,COC(C/C=C/[C@H](O)[C@@H](C)OCc1ccccc1)OC,0,0.2821138,10463 -178580,CC(C)C(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.1957183,16419 -178588,CCC1(CC)Cc2ccccc2-c2nc(CN(C)C)[nH]c(=O)c21,0,0.42681977,4702 -178612,COc1ccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)cc1,0,0.09339126,22870 -178619,Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.18425938,17277 -178621,CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O,0,0.5837589,1813 -178622,CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCCOC)CC1,1,0.78897816,312 -178649,Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCO)c12,0,0.44070435,4318 -178654,CCC(=O)NCCc1nc2cc(NC(=O)c3ccc(F)cc3)ccc2n1C,0,0.16299129,18812 -178669,CC(=O)N1CCN(CCN=Cc2c(O)n(-c3ccc(C)cc3)c(=S)[nH]c2=O)CC1,0,0.18298702,17356 -178677,O=C(NCCc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)O,0,0.21083757,15336 -178680,Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1,0,0.7942161,291 -178704,Cc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1,0,0.30987713,8973 -178720,COC(=O)CC1(CC(=O)OC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O,0,0.3888618,5808 -178733,CN(C)c1ccc(NC(=O)CCCCCn2nnc3ccccc3c2=O)cc1,0,0.16601191,18593 -178751,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c[nH]c2ccccc12,0,0.4261877,4714 -178754,CC(=O)N1N=C(c2ccccc2)CC1c1cccs1,0,0.45745268,3896 -178769,COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O,0,0.63905615,1204 -178773,O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]3[C@H](C[C@@H]12)c1ccccc1N3OOSc1ccccc1,0,0.07787978,23287 -178779,O=C(Nc1ccccc1)c1ccc(F)cc1F,0,0.32294324,8349 -178781,COc1ccc(-c2noc3c2-c2nc(-c4ccccc4Cl)sc2CC3)cc1,0,0.79326427,295 -178785,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@]12C,0,0.3921968,5707 -178813,COc1cc2[nH]c(C(=O)NCCc3ccccc3)cc2c(OC)c1OC,0,0.53306913,2551 -178817,COc1cccc(SCc2noc(C(=O)NCCC(C)C)c2C(=O)NCCC(C)C)c1,0,0.12138086,21601 -178821,COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2-c2ccc(OC)cc2)cc1,0,0.68916166,786 -178841,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.36448988,6641 -178847,CCCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)NCCCC,0,0.12142483,21594 -178853,C=CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCCC,0,0.26801032,11322 -178859,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2Br)=NO1,0,0.636825,1229 -178867,CCCCNC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.12896384,21161 -178897,COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccccc2)cc1OC,0,0.5487758,2276 -178899,COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1,0.8056843,260 -178912,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)C2c2ccc(C(C)C)cc2)cc1,0,0.16645195,18561 -178929,CCOc1ccc2c(c1)OC1(CCC(C)C1)CC2=O,0,0.35508507,6969 -178945,CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C,0,0.43187475,4569 -178950,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc(Cl)nc(Cl)c1)CC2,1,0.61918956,1391 -178961,CCN(Cc1ccccc1)C(=O)c1[nH]c2ccc(OC)cc2c1C,0,0.3171959,8616 -178984,CC1CC(C)CN(CC(=O)c2c[nH]c3ccccc23)C1,0,0.15765154,19207 -179002,CCC(C(=O)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1,0,0.3640982,6654 -179023,COc1ccc2cc(C(=O)N3CCc4ccccc43)[nH]c2c1,0,0.58507043,1797 -179066,COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O,0,0.49260163,3206 -179088,COc1ccc(-n2c(C)c(C)c3c(NCCN(C)C)ncnc32)cc1,0,0.44660175,4162 -179090,CCOc1ccc(C(=O)NCCc2cnc[nH]2)cc1,0,0.21353148,15158 -179097,Nc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1,0,0.89111954,73 -179113,COCCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,0,0.119120814,21721 -179127,O=c1c2ccccc2oc2cc(C#CC3(O)CCCCC3)ccc12,0,0.6009218,1600 -179172,CN1C(=O)C(O)N=C(c2ccccc2)c2ccccc21,0,0.43357,4519 -179173,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,0,0.23061414,13908 -179180,COc1cc2c(c(OCC(=O)NC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCCC2,0,0.26840737,11300 -179186,Cc1ccc(NC(=O)CN2CCOCC2)cc1Cl,0,0.13645147,20675 -179196,COc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1,0,0.29366872,9815 -179204,COC(=O)CCN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1,0,0.24942309,12611 -179210,Cc1cc(=O)n(Cc2ccc(F)cc2)c(/N=C/N(C)C)n1,0,0.32440522,8283 -179237,CCOC(=O)CC1C(=O)NCCN1C(=O)c1c(Cl)cccc1Cl,0,0.21104255,15321 -179245,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1,0,0.11337548,22048 -179261,O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1,0,0.26241046,11710 -179275,O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1,0,0.20397161,15815 -179288,O=C1Nc2ccccc2C1Cc1ccc(OC(F)(F)F)cc1,0,0.33652127,7728 -179296,Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN,0,0.4299121,4623 -179311,Cc1cc(C)c2oc(C(=O)NCc3ccccc3)cc(=O)c2c1,0,0.35570982,6946 -179329,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccc(Cl)cc2)s1,0,0.18463142,17252 -179331,O=C(Nn1cnc2ccccc2c1=O)c1ccc(Br)cc1,0,0.2740213,10929 -179361,Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.4030032,5347 -179376,COc1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)c1,0,0.46045703,3829 -179378,COC(=O)C1CN(C(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc2O1,0,0.20535675,15711 -179382,CCOc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,0,0.37696153,6187 -179384,CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O,0,0.37721092,6176 -179392,COc1ccccc1CNC(=O)CCCc1cn(C)c2ccccc12,0,0.21412073,15122 -179393,COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cccc2cccnc12,0,0.61907834,1393 -179395,CCN(CC)CCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21,0,0.20577934,15682 -179400,CCn1cc(CCCC(=O)NCc2ccccc2OC)c2ccccc21,0,0.32106072,8433 -179401,Cc1cc(C)cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1,0,0.3191834,8525 -179402,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1,0,0.35376024,7025 -179427,COc1ccc2c(c1)c(C(=O)O)c(C)n2-c1ccc(Cl)cc1,0,0.25059187,12511 -179451,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.2951131,9743 -179453,CCCCC(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2,0,0.1782836,17729 -179465,Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2)CC1,0,0.37256435,6361 -179470,COCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,0,0.21482375,15071 -179474,Cc1cc(C)n2ncc(-c3cccc(Br)c3)c2n1,0,0.41572332,4992 -179491,COc1ccc(S(=O)(=O)NCC2CCC(C(=O)O)CC2)cc1,0,0.20884132,15469 -179493,CCOP(=O)(OCC)c1nc(-c2ccc(Br)cc2)oc1N1CCCCC1,0,0.35778454,6874 -179504,Cc1cc(Cl)ccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.3702328,6444 -179521,CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2cc(C)cc(C)c2)s1,0,0.26227862,11719 -179522,CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccccc3OC)S2)CC1,0,0.28225613,10451 -179526,OC(COc1ccc(Br)cc1)Cn1ccnc1,0,0.1933143,16608 -179536,CCOc1ccc(CCNC(=O)C(C)N2C(=O)CC(C)(C)Sc3ccccc32)cc1,0,0.25242472,12375 -179541,CCc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.23643823,13475 -179564,CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2)cc1,0,0.5475767,2302 -179568,CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.2635442,11632 -179579,CCC(C)NC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O,0,0.14388,20187 -179580,Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,0,0.34331286,7438 -179590,CCOCCCNC(=O)CCc1ccc(-n2cnc3cccnc32)cc1,0,0.16807099,18442 -179615,COc1cc(F)c(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1OC,0,0.3294103,8044 -179616,COc1ccc(NC(=O)c2cccnn2)cc1,0,0.20680092,15613 -179644,COC(=O)COc1c(Cl)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC,0,0.37129885,6410 -179646,CCc1cc(-c2[nH]ncc2-c2ccc([N+](=O)[O-])cc2)c(O)cc1OC,0,0.7534992,460 -179648,CN(/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1,0,0.6590024,1041 -179650,c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1,0,0.49820244,3107 -179659,CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1,0,0.33431146,7825 -179671,CCCn1c2ccccc2c2cnn(CC(=O)NCCOC)c(=O)c21,0,0.07838282,23273 -179672,COCCCNC(=O)Cc1ccc(-n2c(C)nc3cccnc32)cc1,0,0.17230296,18156 -179700,COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1OC,0,0.46039087,3831 -179722,CCCOc1ccc(CNC(=O)Cc2cccs2)cc1,0,0.2341668,13653 -179745,CCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CS(=O)(=O)C2,0,0.2468053,12789 -179756,CCc1ccccc1N1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C1=S,0,0.2887201,10064 -179765,COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC,1,0.9248528,34 -179776,Cc1c(NC(=O)c2ccc(CC(C)C)o2)c(=O)n(-c2ccccc2)n1C,0,0.20876569,15473 -179779,COc1ccccc1C(=O)NN(C)C1=NS(=O)(=O)c2ccccc21,0,0.54859895,2280 -179783,CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(Cl)c1,0,0.3075467,9085 -179790,CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccccc2F)cc1C,0,0.22448473,14344 -179813,CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,0,0.10290045,22540 -179820,COc1cc(C(=O)NCCOc2cc(C)cc(C)c2)cc(OC)c1OC,1,0.5784256,1884 -179823,Cc1nn(C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1Br,0,0.3886383,5814 -179841,COC(=O)C1CN(C(=O)C(C)Oc2cccc(C)c2C)c2ccccc2O1,0,0.30136502,9424 -179860,Cc1ccc2c(=O)cc(C(=O)NCc3ccccc3)oc2c1C,0,0.39919087,5468 -179869,CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.5819692,1833 -179870,Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCCCOC(C)C)c(C)nc32)cc1,0,0.4686127,3637 -179873,CCOC(CNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)OCC,0,0.22923096,14007 -179895,COC(=O)c1ccc(Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1,0,0.4944744,3175 -179935,O=C(c1ccccc1)c1cc2cc(Cl)ccc2[nH]1,0,0.6084918,1508 -179938,CC(C)c1ccc(CNc2ncc(Br)cn2)cc1,0,0.355373,6958 -179950,O=C(O)c1cc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])ccc1O,0,0.2711034,11133 -179960,C=CCN1C(=O)C2(OCCO2)c2cc(C)ccc21,0,0.33744335,7691 -179965,N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCCCC1,0,0.24325554,13031 -179982,O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1,0,0.2067059,15625 -179983,O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.22549313,14277 -180012,CCCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,0,0.44703242,4151 -180030,CCC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1,0,0.15529115,19399 -180055,Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(C)C)c12)OC(C)(C)CC3,0,0.2461939,12830 -180061,Cc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1,0,0.16866307,18409 -180064,NCCCNC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3,0,0.15165734,19672 -180084,O=[N+]([O-])c1ccc(SCc2ccncc2)nc1,0,0.292106,9889 -180088,CCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,0,0.39581236,5588 -180092,Cn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21,0,0.1936986,16571 -180096,CCOC(=O)C1CCCN(C(=O)c2cc3ccc(OC)cc3[nH]2)C1,0,0.19025595,16840 -180136,CC(C)CC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,0,0.29881212,9549 -180141,Cc1nnc2sc(-c3cccc(F)c3)nn2c1=O,0,0.30573568,9188 -180150,COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)C2CC(=O)O)cc1OC,0,0.17668255,17856 -180157,Cc1c(C(=O)O)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,0,0.20581578,15680 -180162,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccn3)CC1)n2C,0,0.3799211,6090 -180165,Fc1ccc(C(CCN2CCOCC2)c2ccc(Cl)cc2)cc1,0,0.28073847,10555 -180170,Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1,0,0.41307667,5071 -180194,Cc1nc2ncccn2c1-c1csc(Nc2cccc(C(=O)O)c2)n1,0,0.38897476,5805 -180212,CC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.22151767,14534 -180246,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1,0,0.21180433,15266 -180248,O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1,0,0.21160859,15278 -180272,Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1,0,0.28119543,10523 -180279,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1,0,0.30499414,9227 -180330,COc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1,0,0.42367536,4773 -180345,Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O,0,0.22885865,14034 -180360,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccccc1,0,0.49263462,3205 -180393,Cc1ccc(C(=O)O)c(C(=O)Nc2nc3ccccc3s2)c1,0,0.25952315,11896 -180401,C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc(Cl)cc1,0,0.36672762,6565 -180415,O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O,0,0.112166815,22133 -180438,CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1,0,0.24917583,12620 -180462,O=C(O)c1cccc(N2C(=O)CSC2=S)c1,0,0.0722715,23391 -180464,COc1ccc(-n2ncc3c(SCC(=O)NNC(C)=O)ncnc32)cc1,0,0.24547875,12874 -180465,COc1cccc(NC(=O)Nc2nnc(Cc3ccccc3F)s2)c1,0,0.4722572,3558 -180472,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.2332629,13720 -180497,COc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2ccccc21,0,0.1583952,19147 -180498,Cc1cc(SCC(=O)N/N=C/c2ccc(C(=O)O)cc2)nc2ccccc12,0,0.49965823,3083 -180500,COc1cc(CN2CCN(Cc3cccc(OC)c3OC)CC2)cc(OC)c1,0,0.3721549,6375 -180509,COc1ccccc1NC(=O)Nc1nnc(Cc2ccccc2F)s1,0,0.4469518,4155 -180527,O=C(Nc1cccc(NC(=O)c2cccc(F)c2)n1)c1cccc(F)c1,0,0.50498885,3001 -180528,CC(=O)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O,0,0.6060372,1543 -180529,CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.28525713,10269 -180554,CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(O)cc1,0,0.39037743,5761 -180565,CCCCN1C(=O)CCC(C(=O)O)C1c1ccc([N+](=O)[O-])cc1,0,0.14523207,20108 -180606,COc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.16929477,18369 -180620,COc1cccc2[nH]c(=O)c(-c3ccccc3)cc12,0,0.60754865,1520 -180627,CC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl,0,0.32966697,8030 -180631,CN(C)/C=N/NC(=O)C1Cc2c(ccc3ccccc23)O1,0,0.3900066,5777 -180641,CC(=O)N(Cc1ccc(Cl)cc1)c1cnccn1,0,0.21096462,15325 -180650,O=[N+]([O-])c1ccccc1OC/C(=N\O)c1ccccc1,0,0.40228164,5374 -180653,Cn1c(N2CCOCC2)c(C#N)c2ccccc21,0,0.3579771,6864 -180664,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,0,0.19413866,16534 -180677,Cc1nnsc1S(=O)c1ccc(Br)cc1,0,0.28676847,10182 -180678,O=c1[nH]nc(Cc2ncc(C(F)(F)F)cc2Cl)c2ccccc12,0,0.44014153,4332 -180681,O=[N+]([O-])c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3042639,9264 -180684,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1,0,0.27225506,11050 -180692,Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,0,0.5438932,2366 -180716,O=C1c2ccccc2CN1C(CO)Cc1ccccc1,0,0.24479519,12924 -180724,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOCC1,0,0.19363022,16575 -180727,CCOc1nc(C)cc(C)c1S(=O)(=O)c1cccc(Cl)c1,0,0.48912305,3283 -180740,Cc1[nH]c(=O)c(S(=O)(=O)c2ccccc2)c(C)c1Cl,0,0.3943802,5634 -180757,CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccccc1Cl,0,0.2140798,15124 -180780,COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1,0,0.4128867,5074 -180781,O=C(Nc1ccsc1C(=O)O)c1cccc(C(F)(F)F)c1,0,0.15294357,19572 -180786,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(F)ccc1F,0,0.19470696,16496 -180805,COC(=O)CC(c1ccccc1F)N1Cc2ccccc2C1=O,0,0.16347934,18778 -180811,O=c1[nH]cccc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.59833914,1648 -180818,Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1,0,0.1590482,19089 -180852,CC(C)(C)C(O)C(Cc1ccccc1Cl)n1cncn1,0,0.23865873,13325 -180854,OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl,0,0.37609723,6217 -180861,Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(Cl)n1,0,0.5236077,2707 -180863,Cc1cc(=O)[nH]c(C)c1Cc1ccc(Cl)cc1Cl,0,0.60992354,1488 -180902,COC(=O)c1ccccc1Oc1cnc2ccccc2n1,0,0.36542517,6607 -180911,O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O,0,0.15245175,19611 -180915,O/N=C(/c1ccc(Cl)cc1)C1CC1c1ccccc1,0,0.4297478,4627 -180920,Fc1cccc(CNc2ncnc3cc(Cl)ccc23)c1F,0,0.38675344,5884 -180932,Cc1cc(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1O,0,0.30331996,9318 -180946,COc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,0,0.47718555,3464 -180955,COC(=O)c1ccccc1Oc1ccc(NC(=O)c2ccco2)cc1,0,0.32876945,8073 -180958,COc1ccc(/C=C(\C#N)C(=O)c2cccn2C)cc1,0,0.63431346,1249 -180969,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1,0,0.17999543,17594 -180989,CN(C)CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,0,0.32197773,8397 -181001,O=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1,0,0.34209403,7494 -181002,O=C(CC(C(=O)O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,0,0.16689296,18531 -181010,Clc1ccc2nc(-c3ccccc3)cn2c1,0,0.45953217,3858 -181023,CCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,0,0.39065215,5750 -181028,O=C(CC(C(=O)O)c1cccc(Cl)c1Cl)c1ccccc1,0,0.2129984,15195 -181039,Cc1cccc(OCc2cc(-c3ccccc3)no2)c1C,0,0.5012708,3052 -181042,CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,0,0.30663297,9134 -181048,COc1ccc(C(=O)n2cc(C(C)=O)c3ccccc32)cc1,0,0.4065612,5250 -181071,CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1,0,0.6164101,1429 -181084,Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1,0,0.24386844,12997 -181089,NC(=O)CN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O,0,0.16897114,18392 -181090,O=C1NC(=O)N(Cc2ccccc2F)C1=O,0,0.28095314,10539 -181114,CC1COc2ccccc2N1S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.45272154,4017 -181120,Cc1cccc(CS(=O)(=O)c2ncc(CO)n2C)c1,0,0.265689,11477 -181186,O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1,0,0.18123515,17498 -181200,COc1ccc(CCNC(=O)Oc2ccccc2)cc1OC,0,0.18179716,17450 -181208,COc1ccc2[nH]c(-c3ccccc3)cc2c1,0,0.58541924,1793 -181213,CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)O,0,0.17771381,17768 -181227,COc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1,0,0.29940754,9511 -181263,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0,0.32408985,8299 -181265,O=C(CCSc1ccc(Br)cc1)c1ccc(O)cc1,0,0.32620195,8209 -181286,COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,0,0.19619875,16374 -181304,CN(C)C(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.31827974,8561 -181312,CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,0,0.15401974,19508 -181319,Brc1cc(Br)c2nc3c(cc2c1)CCC3,0,0.49943593,3085 -181322,COc1ccccc1/C=N/NS(=O)(=O)c1ccccc1,0,0.34096682,7545 -181327,O=C1NC(=O)N(Cc2ccccc2)C1=O,0,0.30695617,9115 -181345,O=C1CCN(Cc2ccccc2)N1,0,0.26478696,11540 -181349,C=CCNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,0,0.4298601,4624 -181383,C=CCn1cccc(C(=O)Nc2ccc(SC)cc2)c1=O,0,0.32369104,8318 -181390,COC(=O)c1cc2c(=O)c3ccccc3oc2nc1/C=C/N(C)C,0,0.6326582,1268 -181424,Cc1cc(C)c(S(=O)(=O)c2ccccc2F)c(=O)[nH]1,0,0.29416114,9785 -181435,COc1ccc(-c2cn(CCO)nc2-c2ccc(OC)cc2)cc1,0,0.6287533,1307 -181438,CCc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1,0,0.19123217,16757 -181440,O=C(NCCCn1ccnc1)c1cccc(Br)c1,1,0.2204495,14623 -181460,CC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,0,0.39587864,5587 -181467,CCOC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1,0,0.2797855,10606 -181472,COc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1,0,0.1845802,17257 -181474,COC(=O)C(C)Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,0,0.36816317,6518 -181479,O=C(Nc1cccc(Cl)c1)Nc1ccc2nccnc2c1,0,0.35130435,7117 -181498,COc1ccc(C(=O)c2ccc(-c3ccc(OC)cc3)nc2)cc1,0,0.650208,1107 -181501,CCc1ccccc1S(=O)(=O)c1c(C)cc(C)nc1Cl,0,0.37244692,6363 -181502,O=C(NCc1ccccc1)c1cccn(Cc2ccccc2)c1=O,0,0.21183987,15264 -181520,CCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1,0,0.4917696,3221 -181557,CCCCN(C)CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1,0,0.3730263,6339 -181558,COc1ccc(CC(=O)NCCN2CCOCC2)cc1,0,0.17713515,17811 -181566,Cc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1,0,0.62313336,1349 -181581,Cc1c(C)c2c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3,0,0.25456774,12218 -181588,COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c(OC)c1,0,0.22713919,14174 -181590,COc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1,0,0.66800636,944 -181617,Cc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCCCOC(C)C)cc1C,0,0.3352837,7780 -181619,O=c1ccc2cc3c(-c4ccccc4)coc3cc2o1,0,0.7983278,278 -181625,COc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC,0,0.23353107,13701 -181628,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl,0,0.23205957,13796 -181632,CCNNC(=O)C(O)(Cc1ccccc1)Cc1ccccc1,0,0.35076994,7132 -181656,COc1ccc(-c2cn[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1,0,0.6186137,1396 -181659,CC(=O)c1ccc(NC(=O)[C@@]2(CC(=O)O)CC(/C=C/c3ccccc3)=NO2)cc1,0,0.3280146,8107 -181669,CCCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1,0,0.35710952,6896 -181671,COc1ccc(CNC(=O)C2CC(C)=CCC2C(=O)O)cc1,0,0.18039744,17567 -181677,CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0,0.36611882,6586 -181690,Cc1cc(C)c2c(c1)C1(OCCO1)C(=O)N2,0,0.4456207,4191 -181692,Cc1ccccc1C1NC(c2ccccc2C)C(C)C(=O)C1C,0,0.5911453,1724 -181694,COc1cc(/C=C2\CCC(C3CCCC3)C2=O)cc(OC)c1OC,0,0.56959665,1993 -181712,CSCC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O,0,0.3341114,7835 -181727,Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12,0,0.65341234,1078 -181731,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c32)c1C,0,0.3569754,6903 -181733,CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)cc1,0,0.6029768,1577 -181743,CCC(CC)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.22068068,14602 -181787,CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1,0,0.3116526,8890 -181788,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,0,0.14920038,19851 -181790,Cc1ccccc1NS(=O)(=O)c1cccc2nsnc12,0,0.40294427,5349 -181798,Cn1c(=O)n(C)c2cc3[nH]cnc3cc21,0,0.2903299,9978 -181802,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccc(NC(C)=O)cc2)cc1,0,0.31970257,8502 -181820,COc1ccc(OC)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1,0,0.70380574,682 -181823,COC(=O)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12,0,0.6919065,768 -181858,CCOc1ccccc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2,0,0.59475064,1685 -181875,CCOCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.122203566,21550 -181889,COc1ccc(CC(C)CC(=O)Nc2ccc(OC)cc2)cc1,0,0.24318111,13038 -181915,CCOc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.46150568,3809 -181935,O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-],0,0.4611207,3815 -181940,CC1CN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC(C)O1,0,0.26212287,11725 -181953,CCOc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c(O)c1,0,0.7571228,439 -181954,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)cc2cc(Cl)ccc21,0,0.15779077,19197 -181956,CCCCN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O,0,0.16966002,18339 -181967,O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2,0,0.45324537,3994 -181972,COc1cccc(C(=O)/C=C2\NCCc3cc(OC)c(OC)cc32)c1,0,0.6580893,1047 -181985,Cc1c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3,0,0.15319256,19556 -181987,O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12,0,0.59198666,1713 -181999,Cc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C,0,0.5695517,1994 -182008,COc1ccc2cc(C(=O)N3CCN(C)CC3)[nH]c2c1,0,0.30978802,8977 -182019,COc1cccc2[nH]c3c(=O)[nH]cnc3c12,0,0.37887993,6120 -182039,Cc1cc(C)c(-c2cc(C(=O)Nc3cc(C)ccc3C)[nH]n2)c(O)c1,0,0.735849,545 -182048,Cc1c(C)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(C)c2oc1=O,0,0.42240226,4811 -182065,Cc1cc(=O)[nH]c(N/N=C/c2ccccc2Cl)n1,0,0.67011434,926 -182066,COC(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1,0,0.27825594,10689 -182072,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(Cl)ccc2N1,0,0.33260787,7911 -182079,CCOC(=O)Cn1ncc2c3ccccc3n(CC(=O)OCC)c2c1=O,0,0.08578028,23092 -182081,CCC(C)NC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(C)c(C)c1,0,0.2316807,13827 -182105,O=C(NCCCO)c1cc2c(cn1)[nH]c1ccccc12,0,0.4096003,5161 -182125,CCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.22511491,14303 -182149,CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NC(C)C)cc1,0,0.32231444,8375 -182160,O=c1[nH]c(/C=C/c2ccccc2Cl)nc2ccccc12,1,0.8876569,78 -182180,O=S(=O)(Nc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.42815998,4667 -182183,CCOc1ccc(CCNC(=O)C2CC(C)=CCC2C(=O)O)cc1OCC,0,0.18197992,17440 -182191,FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1,0,0.4252539,4742 -182200,CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O,0,0.48579404,3321 -182201,CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.303803,9281 -182210,COc1ccc(N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1,0,0.37540132,6248 -182216,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,0,0.24379456,13002 -182272,Cn1cnc2cc(NCc3ccccc3Cl)ccc21,0,0.40492913,5302 -182293,FC(F)(F)c1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.21431732,15107 -182295,COc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1,0,0.15904142,19090 -182298,COc1cc2c(cc1OC)C(C)N(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC2,0,0.22815004,14091 -182300,CNc1nc(-c2c(C)n(C)c3ccc(OC)cc23)cs1,0,0.47080243,3583 -182308,Cc1ccc(N=C2S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2C)cc1C,0,0.5500546,2261 -182322,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCCOC(C)C)cc12,0,0.30965,8987 -182323,O=C(O)COc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,0,0.11235431,22118 -182328,CCOC(CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1)OCC,0,0.33219355,7930 -182330,CCCCC(NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O,0,0.38252312,6020 -182333,CCC1(C)Cc2ccccc2-c2nc[nH]c(=O)c21,0,0.37149206,6405 -182343,COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)c(C)cc3O)n[nH]2)c1,0,0.742048,510 -182349,CCCN1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,0,0.27638185,10793 -182356,CCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.33066952,7987 -182370,CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0,0.16697498,18523 -182381,Cc1c(C(=O)CN2CCCC(C)(C)C2)c2ccccc2n1C,0,0.15570557,19364 -182390,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1c(F)cccc1Cl)CC(=O)N2,0,0.37622157,6212 -182408,CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1,0,0.2661767,11439 -182409,CN1C(=O)N(C)c2cccc3cccc1c23,0,0.45286757,4009 -182418,CCCN(CCC)CCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.20656154,15637 -182419,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1,0,0.53481805,2528 -182421,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Br)c1,0,0.5161874,2822 -182425,CCn1cnc2cc(NCc3ccc(Br)cc3)ccc21,0,0.5302597,2598 -182433,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0,0.28273314,10423 -182435,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,0,0.3194872,8513 -182443,CCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21,0,0.54316497,2379 -182449,CC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.2652499,11514 -182450,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Br)cc1,0,0.16035128,19002 -182452,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccc1Cl,0,0.3202702,8475 -182456,COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1,0,0.30825055,9050 -182462,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1,0,0.5441157,2364 -182472,CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.3880777,5831 -182477,COc1cc(/C=C2\CCC(C3CCCC3)C2=O)ccc1OC(C)C,0,0.4184408,4910 -182495,CCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,0,0.43953818,4348 -182506,C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,0,0.49977812,3079 -182512,COc1cc(OC)cc(C(=O)NNC(=O)c2cc3ccccc3cc2O)c1,0,0.70093554,710 -182534,CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2cccnc2)cc1,0,0.18012774,17586 -182539,CCCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,0,0.380745,6068 -182548,CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1,0,0.20707655,15593 -182563,COc1cc(-c2noc(C)c2-c2ccc(N(C)C)nc2)cc(OC)c1OC,1,0.7549552,452 -182588,COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1,0,0.29460245,9764 -182595,CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,0,0.28228825,10448 -182597,O=C1CCN(Cc2ccc([N+](=O)[O-])cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.22315077,14438 -182631,O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)Cc1ccccc1,0,0.29728293,9638 -182652,COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1,0,0.21374461,15140 -182658,CCOc1ccccc1/C=N/Nc1ccnc(=O)[nH]1,0,0.6012858,1594 -182695,O=C(c1cccc(C(F)(F)F)c1)N1CCOc2ccccc21,0,0.34048176,7565 -182711,COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC,0,0.5129421,2879 -182753,CCOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.20677803,15617 -182761,COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1,0,0.65006673,1109 -182763,COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1[N+](=O)[O-],0,0.30034426,9465 -182774,COc1cccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)c1OC,0,0.5549346,2184 -182782,COc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O,0,0.1790369,17662 -182786,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2Cl)N1,0,0.31699285,8630 -182791,CCOc1ccc(CCNC(=O)Nc2ccccc2C)cc1OCC,0,0.2664362,11418 -182801,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc(C)cc2)cc1OC,0,0.16711129,18518 -182803,CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1,0,0.21335395,15169 -182806,CCN1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1,0,0.5383948,2464 -182819,Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O,0,0.524253,2693 -182829,COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1,0,0.26706794,11380 -182833,CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.070175305,23420 -182845,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1,0,0.5139048,2867 -182868,O=C1NC(=Nc2cccc([N+](=O)[O-])c2)SC1(CO)CO,0,0.327792,8120 -182884,Cc1ccccc1Nc1c([N+](=O)[O-])ccc2nonc12,0,0.62489206,1335 -182889,COC(=O)c1ccc(Nc2c([N+](=O)[O-])ccc3nonc23)cc1,0,0.5590908,2133 -182904,O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1,0,0.2545344,12220 -182940,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Br,0,0.33740115,7692 -182944,Cc1cc(C(=O)Nc2ccccc2Cl)n(-c2ccccc2)n1,0,0.5000735,3076 -182945,COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.16477934,18678 -182960,CC(C)NS(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O,0,0.3529102,7053 -182976,Oc1cccc2ccc(N3CCOCC3)nc12,0,0.4834664,3349 -182978,CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1,0,0.27427512,10913 -182998,COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1,0,0.5227122,2721 -183008,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(O)c1,0,0.72736657,573 -183035,CC(C)C(NC(=O)C1CCC(C(C)(C)C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.10784954,22321 -183042,O=C(NCCCO)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.17776689,17766 -183047,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cccs3)C2)c1,0,0.18864404,16953 -183072,CCCCN(CC)CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.15279134,19584 -183075,CN(CCC#N)C(=O)c1cc2c(Cl)nc3ccccc3c2s1,0,0.5054917,2990 -183091,COc1cc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc(OC)c1OC,0,0.40968353,5158 -183094,CC(=O)Nc1ccc(OCC(O)Cn2cncn2)cc1,0,0.1345847,20811 -183119,COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O,0,0.4504861,4074 -183121,CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21,0,0.44936806,4094 -183124,COc1ccc2c(c1OC)C(=O)N(c1cccc(/C=C/C(=O)O)c1)C2,0,0.4574743,3895 -183130,CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc(OCC)c1OCC,0,0.4127356,5078 -183141,CCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OCC,0,0.36254153,6706 -183171,COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OC,0,0.550953,2242 -183177,O=C1c2ccccc2NC(c2ccc(O)cc2)N1c1ccccc1,0,0.5912602,1723 -183180,Cc1ccc(C)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1,0,0.5789651,1880 -183196,CCOCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1,0,0.2823163,10446 -183198,COc1ccccc1NC(=O)/C=C\c1ccco1,0,0.57909125,1876 -183200,CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2s1,0,0.45243263,4021 -183201,CCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1,0,0.4538235,3985 -183202,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1,0,0.23230647,13784 -183209,Cc1ccc(-c2nnc(NCCCO)c3ccccc23)cc1,0,0.29519242,9737 -183239,Cc1nc(Cl)c(C(=O)NCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.4357762,4457 -183247,O=C(NCCCN1CCCC1)Nc1ccccc1[N+](=O)[O-],0,0.20254354,15908 -183261,COc1cccc(CN2C(=O)CCC2(C)C(=O)NCCc2ccc(OC)c(OC)c2)c1,0,0.1601045,19014 -183279,COc1ccccc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O,0,0.18907127,16924 -183294,CCCCN(C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1,0,0.4701408,3599 -183323,COc1cccc(C2(O)C(=O)Nc3ccccc32)c1,0,0.64174867,1175 -183330,COCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12,0,0.07733126,23301 -183334,O=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12,0,0.37808007,6143 -183339,CCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O,0,0.21794094,14835 -183346,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(N)cc1,0,0.7693846,390 -183361,O=C(CNC(=O)c1ccco1)Nc1ccc(Br)cc1,0,0.10697025,22360 -183375,CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC(OC)OC)c(=O)c3c2)cc1,0,0.30678153,9126 -183392,CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N,0,0.3096787,8985 -183393,Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc(Cl)c1,0,0.3495713,7183 -183399,CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1,0,0.20329703,15855 -183406,Cc1c(NC(=O)Nc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C,0,0.18370757,17309 -183407,Cc1c(NC(=O)Nc2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.21991502,14672 -183417,Cc1ccccc1N1C(=O)c2ccccc2C1O,0,0.5416744,2407 -183418,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCOC)cc3C2=O)CC1,0,0.28984976,9996 -183427,COc1ccc(Nc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)c(OC)c1,0,0.592286,1707 -183434,CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.62052757,1378 -183449,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1,0,0.2459107,12852 -183462,COc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1,0,0.46400863,3739 -183480,NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3317296,7945 -183487,COc1ccccc1C(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1C,0,0.33933708,7610 -183507,O=C(O)c1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.20690288,15606 -183530,Cc1ccc(C)c(-c2ccc(=O)n(Cc3ccc(F)cc3Cl)n2)c1,0,0.49235427,3213 -183538,CCOC(=O)c1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1,0,0.24087863,13194 -183539,CC(C)CN(CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C,0,0.14383739,20189 -183540,Cc1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1,0,0.09813196,22714 -183546,COc1ccc(N2CCN(CCNC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1,0,0.2543707,12235 -183548,CSc1nc2ccccc2c(=O)n1C1CCCCC1,0,0.25661638,12086 -183552,Cc1cccc(Cn2cc3c(=O)n(Cc4cccc(F)c4)nc-3c3ccccc32)c1,0,0.46655548,3684 -183564,Cc1cccc(Cn2cc(C=O)c3ccccc32)c1,0,0.64800185,1127 -183567,Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1,0,0.38575867,5919 -183575,COC(CN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)OC,0,0.21714573,14883 -183580,CCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1,0,0.19401567,16545 -183609,Fc1cccc(F)c1CN1CCN(c2ccc(Cl)cc2)CC1,0,0.3421207,7489 -183617,O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1ccccc1,0,0.444915,4207 -183621,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1ccccc1F,0,0.19678925,16327 -183635,O=C(NCCc1ccccc1Cl)c1ccc2nc3ccccc3c(=O)n2c1,0,0.2728126,11007 -183637,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)C(C)(C)C)nc21,0,0.21937384,14718 -183638,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,0,0.39719293,5524 -183639,CC(=O)N1c2ccccc2C(=O)C1N(C)c1ccc(C)cc1,0,0.43489718,4481 -183646,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0,0.42870063,4651 -183655,COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21,0,0.17166932,18195 -183656,COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(SCC(=O)O)nc32)c1,0,0.2807041,10556 -183659,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(C)=O)CC2,0,0.30784604,9074 -183669,CC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1,0,0.6954382,749 -183704,COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.20981382,15410 -183705,Cc1ccc(C(CC(=O)N2CCNCC2)c2ccccc2)c(O)c1C,0,0.37644127,6205 -183717,O=c1c2cn(Cc3ccc(F)cc3)c3ccc(F)cc3c-2nn1Cc1ccc(F)cc1,0,0.56389505,2063 -183801,Cc1ccc(CSCC(=O)Nc2ccccc2)cc1,0,0.15379998,19522 -183850,COc1ccc(CCNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC,0,0.1583052,19156 -183851,CCC(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12,0,0.41398975,5042 -183855,Cc1cccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)c1,0,0.32759416,8135 -183856,O=c1c2cn(Cc3ccc(F)cc3)c3ccccc3c-2nn1Cc1ccc(F)cc1,0,0.6228299,1351 -183859,COc1ccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.16884798,18401 -183866,COc1ccc(NC(=S)N2CCC(c3ccccc3)C2)cc1,0,0.34084347,7550 -183884,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,0.38522512,5941 -183892,C=Cc1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1,0,0.63259345,1269 -183905,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.36499363,6621 -183908,Cc1ccc(C(C)C)cc1OCC(=O)NNC(=O)Nc1ccccc1,0,0.25769863,12012 -183918,O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cccc(Br)c1,0,0.17690428,17835 -183926,O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S,0,0.7026985,693 -183932,Cc1ccc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c1,0,0.6877397,793 -183936,CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1,0,0.25064203,12505 -183941,Cc1ccc(NC(=O)c2cccnc2C(=O)O)nc1,0,0.1723249,18154 -183966,COc1cc(NC(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC,0,0.37780452,6158 -183997,Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1,0,0.18597366,17148 -184008,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c(OC)c1,0,0.4527597,4015 -184010,COc1ccc(CNc2cc(C)ccn2)cc1,0,0.39024842,5769 -184021,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,0,0.27828193,10684 -184035,Cc1ccc(Cn2nc3c4cc(F)ccc4n(Cc4ccc(F)cc4)cc-3c2=O)cc1,0,0.6088298,1504 -184042,Cc1ccc(CNC(=O)CCc2cn(C)c3ccccc23)cc1,0,0.24173255,13134 -184050,C=C(C)CN(CC)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.22884235,14036 -184052,COC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.21063296,15353 -184054,COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21,0,0.3776468,6167 -184055,Oc1cccc(N2Cc3ccccc3C2)c1,0,0.33462596,7809 -184063,CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC,0,0.9386395,22 -184109,COP(=O)(CN(Cc1c(F)cc(F)cc1F)C(=S)Nc1ccccc1Cl)OC,0,0.33270085,7906 -184126,Cc1ccccc1CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O,0,0.3239502,8306 -184143,COc1cc(NC(=O)c2onc(C)c2Cl)cc(OC)c1OC,0,0.39714426,5529 -184149,CC1CC(C)CN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)C1,0,0.19185941,16713 -184164,Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1C,0,0.21654199,14940 -184173,CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1,0,0.11381473,22020 -184181,C=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],0,0.25062573,12507 -184192,COc1ccccc1-n1c(SC)nc2c(sc(=S)n2-c2ccccc2)c1=O,0,0.6670176,954 -184199,COc1ccccc1Cn1c(=S)[nH]c2ccc(Br)cc2c1=O,0,0.43178645,4573 -184209,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1,0,0.25363186,12290 -184238,CCOc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1,0,0.5518435,2230 -184254,Oc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1,0,0.25917277,11921 -184255,O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1,0,0.6063788,1537 -184256,NC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.16291319,18815 -184263,Cc1ccc(O)c(NC(=O)c2cc(C)no2)c1,0,0.4288644,4640 -184268,Cc1ccc2[nH]cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c2c1,0,0.514107,2864 -184277,COc1ccc(NC(=O)c2cc(C)no2)cc1OC,0,0.32013354,8486 -184283,COc1ccc(C2=NOC(C(=O)Nc3cccc(O)c3)C2)cc1,0,0.435648,4458 -184299,COC(=O)c1ccc(COc2ccccc2OC)o1,0,0.27356157,10955 -184301,CC(C)(C)NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1,0,0.27854234,10672 -184321,COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1,0,0.5648906,2045 -184346,CCOc1ccc(/C=N/Nc2ccccc2)cc1,0,0.48970756,3270 -184348,O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,0,0.46607438,3695 -184359,O=C1CSC(c2ccc(F)cc2)N1c1ccccc1F,0,0.3983589,5488 -184360,O=[N+]([O-])c1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12,0,0.84584546,158 -184372,COc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0,0.66785616,946 -184378,CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C(C)C)ccc3n2CC)CC1,0,0.23979494,13270 -184381,CC(=O)n1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21,0,0.62967324,1293 -184388,CCCCCCNC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1,0,0.23918515,13294 -184412,COc1cc(OC)c(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,0,0.45806187,3882 -184415,Cc1ccc2cccc(OCc3ccc(Br)cc3)c2n1,0,0.48515022,3328 -184428,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,0,0.19194843,16706 -184435,CN(C)c1ccc(C(=O)C(=O)c2ccccc2)cc1,0,0.33978248,7590 -184446,CCOC(=O)CNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12,0,0.09321113,22876 -184453,CCn1cc(CCC(=O)NCc2cccc(OC)c2OC)c2ccccc21,0,0.35675117,6915 -184469,COc1ccc2oc(=O)c(C(=O)OCc3ccccc3)cc2c1,0,0.4162172,4971 -184477,COc1ccc(OCCNC(=O)c2ccccc2Cl)cc1,0,0.27978033,10608 -184479,Cc1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1,0,0.54274184,2386 -184489,COc1cccc(C(=O)N/N=c2/oc3ccccc3cc2C(N)=O)c1,0,0.51284415,2880 -184498,COC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1,0,0.2686906,11283 -184502,CN(C)CCNC(=O)c1[nH]nc2c1CCc1ccccc1-2,0,0.28002277,10596 -184515,Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCCC(C)C1,0,0.18309592,17339 -184517,O=C(O)c1ccc(N/N=C/c2c(F)cccc2Cl)cc1,0,0.42748746,4686 -184523,C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cccs1,0,0.7901505,305 -184537,CCc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,0,0.25956187,11893 -184542,CCNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccnc1,0,0.41183364,5105 -184544,COc1ccc(CCNC(=O)CCc2cn(C)c3ccccc23)c(OC)c1OC,0,0.23790057,13370 -184571,O=C(N/N=C/c1ccc(O)cc1)c1ccncc1,0,0.6088497,1502 -184573,O=C(Nc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1,0,0.5441696,2363 -184600,Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3)c2)c1,0,0.3407274,7555 -184602,COC(=O)C(CCSC)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12,0,0.20456056,15770 -184603,Brc1ccc(-c2nc(-c3ccncc3)no2)cc1,0,0.17909391,17655 -184607,O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)c1ccc(F)cc1,0,0.5491068,2270 -184619,COc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1,0,0.1745855,18010 -184627,O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1C(F)(F)F,0,0.2936894,9814 -184649,Nc1n[nH]c(N)c1N=Nc1cccc(C(F)(F)F)c1,0,0.5094974,2932 -184657,CCCCN(C)CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O,0,0.14975563,19811 -184668,Cc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1,0,0.2896538,10014 -184670,COCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1,0,0.19108553,16765 -184706,O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S,0,0.32064825,8456 -184720,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1,0,0.59368634,1696 -184724,CCCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(C)c1,0,0.15299092,19570 -184728,CCOc1ccc(Br)cc1C(=O)N/N=C/c1cccc(C)n1,0,0.5908338,1728 -184739,CCCCNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1,0,0.21049145,15362 -184763,CCC(=O)Nc1nnc(S(=O)(=O)N(CC(C)C)c2ccccc2)s1,0,0.18043454,17565 -184772,CCCCN(CC)Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,0,0.58505005,1798 -184775,CC(C)(CO)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2,0,0.49433053,3177 -184787,COc1ccc(N2CCN(CCNC(=O)c3ccc4nc5ccccc5c(=O)n4c3)CC2)cc1,0,0.3283915,8093 -184794,CC(C)C(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O,0,0.08712551,23055 -184809,C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CCC(CO)(CCO)O2,0,0.274906,10873 -184824,COc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2oc1=Nc1ccccc1,0,0.60102123,1598 -184850,O=c1[nH]c(=O)n(-c2ccccc2F)c(O)c1/C=C1\C=Nc2ccccc21,0,0.6169224,1419 -184852,O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1cccnc1,0,0.3894084,5794 -184857,O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCCCC1,0,0.19798882,16238 -184869,Cc1ccccc1OCC(=O)NC(C)c1ccccc1,0,0.22320214,14434 -184870,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(F)cc1)CC(=O)N2,0,0.31097606,8917 -184878,CCOC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2CC)CC1,0,0.37373903,6313 -184890,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)CC(C)C)s1,0,0.15795682,19186 -184904,COc1ccc(-c2ccc(=O)n(Cc3cccc(Cl)c3)n2)cc1,0,0.54435074,2360 -184919,N#Cc1c(-c2ccccc2)nc(SCc2cccc(Cl)c2)[nH]c1=O,0,0.44374382,4231 -184920,CCOC(=O)N1CCN(Cc2nc3cc(NC(C)=O)ccc3n2CC)CC1,0,0.30468673,9245 -184942,CC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1,0,0.2097446,15412 -184963,Cc1cc(C)n2nc(SCc3cccc(F)c3)nc2n1,0,0.17052858,18270 -184964,COc1ccc(CN2CC(=O)N(c3ccccc3OC)C2=S)cc1OC,0,0.30575657,9185 -184985,Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)c1,0,0.14113706,20370 -185002,Cc1ccc(CNC(=O)CCSCc2ccccc2F)cc1,0,0.109655306,22240 -185003,CCOC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)Oc2ccccc21,0,0.7125251,640 -185015,Cc1ccc(CN(Cc2ccccn2)C(=O)Nc2c(F)cccc2F)cc1,0,0.36112666,6758 -185022,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,0,0.5794811,1869 -185035,C=Cc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1,0,0.5583347,2142 -185072,CC1=C(C(=O)Nc2cc(C(=O)NCCC(C)C)ccc2C)SCCO1,0,0.22740577,14153 -185073,CC1=C(C(=O)Nc2ccccc2C(=O)NCCCOC(C)C)SCCO1,0,0.18723793,17059 -185108,COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O,0,0.06986344,23423 -185137,CCc1ccccc1NC(=O)CCOc1ccccc1,0,0.23124884,13858 -185156,Brc1ccc(/C=N/Nc2nc3ccccc3o2)cc1,0,0.74286497,502 -185157,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12,0,0.13615748,20699 -185167,CSc1ncc(C(=O)Nc2ccccc2Cl)c(C)n1,0,0.41363648,5054 -185173,Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C,0,0.27308238,10984 -185235,O=C(NCCCNC(=O)c1c(F)cccc1F)c1c(F)cccc1F,0,0.30674222,9128 -185246,O=C(Cc1c(F)cccc1Cl)OCN1C(=O)c2ccccc2C1=O,0,0.14267763,20263 -185264,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCCSc2ccccc2)c1,0,0.2826733,10425 -185272,CC(C(=O)Nc1ccccc1)N(C)CCOc1ccccc1,0,0.28668657,10189 -185283,O=C(Nc1cccc(Cl)c1)c1ccc2ncsc2c1,0,0.49144325,3230 -185284,O=C(O)CC1(CC(=O)NCc2ccc(F)cc2)CCCCC1,0,0.14793222,19939 -185289,N#Cc1ccc(Oc2c(Cl)cncc2Cl)cc1,0,0.2718007,11075 -185291,FC(F)(F)Oc1ccc(NC2=NCCCS2)cc1,0,0.24859779,12661 -185299,O=C1c2ccccc2C(=O)C1c1ccccc1F,0,0.5450277,2350 -185304,COc1cc(C)c(COc2ncnc3ccccc23)cc1OC,0,0.6161733,1430 -185308,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCC(F)(F)F,0,0.116112605,21889 -185310,CC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.12556773,21367 -185319,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Br)cc1,0,0.15309788,19563 -185327,Cc1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.3748107,6274 -185335,O=C(OCc1ccc(F)cc1)c1cc(=O)c2ccccc2o1,0,0.26014802,11844 -185341,Cc1onc(-c2ccccc2)c1C(O)c1ccc(F)cc1,0,0.49819893,3108 -185362,Fc1ccc(-c2csc(-c3cccnc3)n2)cc1F,0,0.4621159,3791 -185363,COc1ccc(NC(=O)CN(C)C(=O)CCc2ccccc2)cc1,0,0.20338428,15848 -185364,COc1ccccc1C1CCN(Cc2ccccc2Cl)CC1,0,0.35406858,7011 -185379,O=C(CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1,0,0.24045384,13227 -185404,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22079007,14590 -185408,Cc1cccc(C)c1NC(=O)C(C)N1CCCC1,0,0.16253705,18847 -185423,CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O,0,0.15285814,19577 -185425,CCOc1ccc(N2C=Nc3ccc(OCC)cc3C2)cc1,0,0.4800404,3404 -185433,O=C(c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.27370983,10948 -185436,Cc1ncc(CSc2ccc(Cl)cc2)c(CO)c1O,0,0.4311718,4586 -185457,CNC(=O)c1ccccc1Sc1cccc2cccc(C(=O)O)c12,0,0.128651,21177 -185466,COc1ccc(N2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1,0,0.12864321,21178 -185473,Cc1ccc(NC(=O)c2ccsc2)cc1NS(C)(=O)=O,0,0.28264487,10426 -185477,COc1ccc(CCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1OC,0,0.13306044,20917 -185486,CCOC(=O)Cn1nc(-c2ccc(F)cc2)cc(Cc2ccccc2)c1=O,0,0.3659142,6592 -185490,O=C(NCC(F)(F)F)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.31561762,8694 -185497,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1,0,0.3383314,7647 -185516,Cc1onc(-c2c(Cl)cccc2Cl)c1C(O)c1ccccc1,0,0.52290374,2719 -185525,Cc1cc(C)cc(NC(=O)Nc2cccnc2)c1,0,0.23699605,13431 -185530,CCCc1cnc(N2CCN(C(=O)c3ccccc3)CC2)nc1,0,0.15124689,19704 -185545,CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1,0,0.19863978,16187 -185546,CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.15414125,19487 -185550,Cn1ncc(Br)c1NC(=O)Nc1ccccc1,0,0.29752836,9626 -185568,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ccccc1O,0,0.47575837,3498 -185589,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1ccccc1,0,0.15219665,19626 -185594,CCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.10486861,22451 -185601,Cc1cc(C(=O)NCc2ccccc2Cl)c2ccccc2n1,0,0.3469851,7300 -185605,Cc1ccc(Cn2nc(C)cc2C(=O)Nc2ccccc2Cl)cc1,0,0.3711106,6415 -185624,O=C(O)c1nn(CCOc2cccc(Br)c2)c(=O)c2ccccc12,0,0.19207218,16699 -185633,Cc1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1,0,0.5216539,2731 -185640,OC(CNc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1,0,0.5812017,1844 -185642,CCc1ccc2[nH]c(C(=O)Nc3ccc(Br)c(C)n3)cc2c1,0,0.6630911,997 -185646,O=C(CN1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.17525078,17960 -185673,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,0,0.6543606,1073 -185677,CSc1ccc(NC(=O)NCc2cccnc2)cc1,0,0.22502294,14310 -185688,Cc1cc(C)cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1,0,0.43947116,4352 -185689,CCc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1,0,0.1357084,20729 -185717,CCS(=O)(=O)c1ccc2oc(Nc3cc(Cl)ccc3OC)nc2c1,0,0.5489543,2272 -185729,O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.17892595,17673 -185741,Cc1nc(NC(=O)c2cnccn2)ccc1Br,0,0.36161909,6737 -185755,O=S(=O)(CCN1CCOCC1)c1ccccc1,0,0.4230541,4793 -185762,CSc1ccc(CN(C)CC(=O)NCCc2ccccc2)cc1,0,0.19763672,16266 -185776,Fc1ccccc1NC(=S)N1CCOCC1,0,0.113258675,22054 -185808,CCC(C)NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.2240831,14374 -185834,CNS(=O)(=O)c1cc(NC(=O)c2cccc3cccnc23)ccc1C,0,0.520314,2748 -185880,CCOC(=O)c1ccc(C(=S)N2CCCC2)cc1,0,0.21814522,14821 -185894,O=C(O)COCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,0,0.11829353,21773 -185900,O=C(O)CSCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.10495586,22445 -185926,CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1,0,0.21770495,14855 -185929,COc1ccc(N2C(=O)CC(c3ccc([N+](=O)[O-])cc3)C2=O)cc1,0,0.3387951,7632 -185942,Cc1ccc(CNC(=O)c2ccc(OCC(C)C)cc2)n1C,0,0.22544552,14284 -185973,Cc1ccccc1NC(=O)N1CCCN(c2ccc(C#N)cn2)CC1,0,0.15883835,19106 -185985,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OC)cc1,0,0.22652043,14212 -185987,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.33130497,7958 -186041,COc1ccc2cc(C(C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc2c1,0,0.33784413,7670 -186060,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(Cc1ccccc1)C(C)C,0,0.28080383,10549 -186071,O=C(O)COCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,0,0.17725739,17801 -186073,O=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.050799113,23588 -186074,Cc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1,0,0.36221936,6720 -186117,O=C(O)CSCC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1,0,0.07674987,23312 -186122,O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl,0,0.20108324,16012 -186148,CCOC(=O)C1CCN(C(=O)c2cc3c(C)cc(C)cc3[nH]2)CC1,0,0.2289233,14027 -186149,O=C(C1CCCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1,0,0.3258677,8225 -186154,O=C(O)CSCC(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.08588818,23090 -186155,c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1,0,0.37582505,6229 -186165,Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3)CC2)n1,0,0.391771,5715 -186217,COc1cc(CCC(=O)N2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC,0,0.34068766,7557 -186218,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1,0,0.25442472,12231 -186231,CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,0,0.18676378,17092 -186237,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,0,0.48395896,3345 -186243,COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1,0,0.09168243,22918 -186245,CN1C2CCC1CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C2,0,0.2631999,11656 -186279,O=C(O)CSCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1,0,0.062790416,23495 -186294,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2ccccc2OC)CC1,0,0.21605329,14983 -186313,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(Cl)nc2)c1,0,0.21964104,14693 -186314,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1,0,0.26421162,11579 -186315,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1,0,0.30158937,9411 -186335,COc1ccc(C2N=C(c3ccccc3)NO2)cc1OC,0,0.45197406,4034 -186353,CCOC(=O)N1CCN(C(=O)COC(=O)Cc2ccc(OC)cc2)CC1,0,0.12784968,21223 -186392,Cc1cc(=O)c(C(=O)O)nn1-c1cccc(C(F)(F)F)c1,0,0.18520966,17208 -186394,Cc1ccc(C(=O)N[C@H](C(=O)Nc2sccc2C(N)=O)C(C)C)cc1,0,0.10282292,22542 -186407,O=C(/C=C/c1ccco1)NCCc1ccc(F)cc1,0,0.2539464,12267 -186414,COc1cccc(CNC(=O)C2Cc3ccccc3CN2C(C)=O)c1,0,0.18882746,16937 -186418,N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(-c2nnco2)cc1,0,0.3759882,6222 -186422,CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.27642903,10788 -186423,Cc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1C,0,0.50951487,2931 -186432,COC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1,0,0.07464029,23349 -186435,S=C(NCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23081553,13894 -186440,N#Cc1ccc(NC(=O)CN2CCCCCC2)cc1Cl,0,0.17937623,17630 -186446,Cc1nn(CC(C)C)c(Cl)c1C(=O)N(c1ccc(Cl)cc1F)S(C)(=O)=O,0,0.3105921,8938 -186465,O=C(O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.08658812,23072 -186469,CN(Cc1cccnc1)C(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.1596064,19045 -186489,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,0,0.18612032,17141 -186506,CC(=O)c1cccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.13745241,20609 -186521,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Br)c1,0,0.16271515,18828 -186548,COc1ccccc1CNC(=O)c1sccc1C,0,0.18128411,17493 -186553,COc1ccc(-c2csc(NC3CCCCC3)n2)c(OC)c1,0,0.4571008,3905 -186571,COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC,0,0.44621205,4173 -186591,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC,0,0.19188373,16711 -186592,Cc1cnc(C(=O)NCc2ccc(F)cc2)cn1,0,0.1787783,17688 -186600,C=CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1OC,0,0.41608837,4974 -186609,COc1ccc2oc(C(=O)NCc3cc(OC)c(OC)cc3OC)c(C)c2c1,0,0.33793604,7665 -186623,Cc1cc(C)cc(C(=O)OCC(=O)N2CCCC2)c1,0,0.1383365,20549 -186624,CCOc1ccc(C(C)=O)cc1COc1ccc(C)nc1[N+](=O)[O-],0,0.47582385,3496 -186643,CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(=O)c2ccccc2o1,0,0.39337906,5662 -186646,O=C(O)CC/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1,0,0.63056964,1288 -186653,O=C(CN1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.13973384,20459 -186664,Cc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1,0,0.54523325,2348 -186691,O=C(CN1CCN(Cc2ccccc2)CC1)NCc1ccccc1Cl,0,0.20436588,15786 -186693,O=C(CCCOc1cccc(Br)c1)NCCOc1ccccc1,0,0.23251863,13768 -186700,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccnc1,0,0.567108,2022 -186706,COc1cccc(C(O)c2nc3ccccc3n2C(C)C)c1OC,0,0.39565822,5594 -186708,CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)c(C(=O)O)c12,0,0.18251354,17392 -186713,COc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12,0,0.41704166,4943 -186724,Cc1cc(C(=O)Nc2ccccc2C)on1,0,0.281583,10497 -186741,COc1ccc(-c2cc3ncnc(Cl)c3s2)cc1,0,0.6646364,979 -186745,CCC(NC(=O)c1oc2ccccc2c1COC)c1ccc(OC)cc1,0,0.43639386,4445 -186746,CCOc1ccc(OCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.13474761,20800 -186750,Cn1ccsc1=NC(=O)c1ccc(OC(F)(F)F)cc1,0,0.27576032,10828 -186755,COc1cc(Cl)c(C)cc1Nc1ncccn1,0,0.38608074,5911 -186784,CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)ccc2C)c1C,0,0.55395454,2198 -186795,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1,0,0.6079726,1515 -186802,COc1ccc(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.1704283,18287 -186803,NS(=O)(=O)c1cccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1,0,0.2515922,12432 -186814,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCC(F)(F)F,0,0.20010881,16089 -186826,O=S(=O)(Nc1ccccc1Cl)c1cc(NC(=S)NCCN2CCOCC2)ccc1Cl,0,0.28077012,10552 -186836,O=C(c1ccc([N+](=O)[O-])s1)N1CCCc2ccccc21,1,0.78652114,325 -186857,COC(=O)c1ccc(C)c(NC(=O)C(CCSC)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,0,0.24664444,12803 -186876,CCCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1,0,0.13024323,21097 -186886,Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1,0,0.14718667,19987 -186896,O=C(CCCCl)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.5653973,2040 -186898,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1C,0,0.15115769,19715 -186919,O=c1cnn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,0,0.81715995,231 -186929,CC(=O)Nc1ccc(SC(C)C(=O)NC2CCCC2)cc1,0,0.15854034,19136 -186938,O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,0,0.4812371,3392 -186945,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1,0,0.25274894,12348 -186975,CS(=O)(=O)Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.25100794,12478 -186977,CC(=O)Nc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1,0,0.14526863,20107 -186979,Cc1cccc(NC(=O)CCNC(=O)c2ccccc2)c1,0,0.19769269,16256 -186999,CC(C)(C)c1ccc(C(=O)N2CCCC2c2cccs2)cc1,0,0.25039652,12528 -187003,COC(=O)c1cc(C(=O)NCC2CCCCC2)cc([N+](=O)[O-])c1,0,0.25450617,12222 -187004,COc1cc(OC)c(C(=O)NCC2(N(C)C)CCCCC2)cc1OC,0,0.20414227,15803 -187008,COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2)C(C)(C)CO)cc1,0,0.1334836,20886 -187022,COc1ccc(C(C)=O)cc1CC(=O)Nc1ccccc1-c1ccccc1,0,0.36481255,6628 -187069,CC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1,0,0.096325934,22774 -187072,COc1ccccc1CCC(=O)NCCCn1ccc2ccccc21,0,0.20271227,15893 -187077,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.29480854,9755 -187079,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC1CCCCC1,0,0.15669712,19284 -187091,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O,0,0.19650549,16345 -187094,COc1cc(OC)cc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1,0,0.27896726,10644 -187098,COC(=O)c1cc(NC(=O)Cn2c(=O)oc3ccccc32)cc(C(=O)OC)c1,0,0.12083002,21636 -187115,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1c(F)cc(F)cc1Br,0,0.34525713,7371 -187199,Cc1c(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-],0,0.30242628,9367 -187226,Cn1ccnc1SCC(=O)c1ccc(C#N)cc1,0,0.2199112,14673 -187233,Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCCC1,0,0.1284942,21185 -187245,O=C(/C=C/c1cc(Br)ccc1F)Nc1cccnc1,0,0.48146605,3388 -187255,Cn1c(=O)c2ccccc2n2c(=S)[nH]nc12,0,0.30058172,9452 -187258,O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccco1,0,0.3614034,6748 -187266,C=CCNC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,0,0.31605783,8673 -187269,CC1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O,0,0.1887902,16942 -187271,COc1ccc(C)cc1NC(=O)CNC(C)C(=O)Nc1ccc(C(C)=O)cc1,0,0.22563516,14268 -187273,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1OC,0,0.17589968,17917 -187286,Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1,0,0.1823784,17407 -187292,COc1ccc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)c1OC,0,0.13244584,20959 -187293,NS(=O)(=O)c1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1,0,0.28236747,10438 -187311,CCOC(=O)C1C(c2ccc(C(=O)O)cc2)NC(=O)NC1(O)C(F)(F)F,0,0.07926156,23252 -187317,O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)nc2ccccc12,0,0.668529,942 -187337,COc1ccc(CC(=O)NC2CCCCCC2)c(OC)c1,0,0.19176726,16718 -187349,CCNc1nc(NCC)nc(N/N=C/c2ccc(C(=O)OC)cc2)n1,0,0.62816536,1310 -187351,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.3501375,7153 -187365,CS(=O)(=O)N1c2cccc3cccc(c23)S1(=O)=O,0,0.38322318,5998 -187372,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.27036628,11188 -187376,Cc1cc(C)c(NC(=O)CC(=O)c2ccccc2)c(Cl)c1,0,0.29697517,9652 -187377,COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1Cl,0,0.21736605,14874 -187384,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,0,0.094257176,22843 -187388,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1,0,0.06712826,23451 -187401,COc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1,0,0.155225,19402 -187409,CC(=O)Nc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,0,0.19776298,16247 -187416,Cc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1[N+](=O)[O-],0,0.29291603,9848 -187423,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(Cl)c1,0,0.12624605,21318 -187425,Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,0,0.14605677,20056 -187430,N#Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.21444237,15100 -187438,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.32660422,8179 -187445,COc1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1F,0,0.2610065,11789 -187451,Cc1cccnc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.22568877,14264 -187460,COc1cccc(OCc2nnc3n2N=C(c2ccccc2)C(CC(=O)O)S3)c1,0,0.39594427,5581 -187467,COCCn1c(N)c(Sc2ccccc2)c(=O)[nH]c1=O,0,0.20720428,15583 -187487,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)Cc1ccc(OC)c(F)c1,0,0.23627508,13488 -187493,CNS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCCCC2)c1,0,0.11281265,22082 -187507,CN(C)CCCNC(=S)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12,0,0.6053759,1553 -187520,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Br,0,0.21086568,15334 -187541,N#Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,0,0.52163595,2732 -187545,Nc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1,0,0.5405397,2429 -187549,CCc1ccccc1NCc1cc(=O)oc2cc(C)ccc12,0,0.5602398,2113 -187575,CC1CN(C(C)C(=O)NC(c2ccccc2)c2ccccc2)CC(C)O1,0,0.21073715,15347 -187588,O=[N+]([O-])c1ccc(Cl)c(NC2=NCCCCC2)c1,0,0.28539205,10256 -187613,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1Cl,0,0.19489539,16477 -187620,COc1cccc(CNC(=O)C(CC(C)C)NC(=O)c2ccccc2C)c1,0,0.10813028,22308 -187640,O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2,0,0.28074357,10554 -187646,COc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,0,0.21045648,15366 -187667,CC(C)c1ccc(C2NC(=O)c3ccccc3O2)cc1,0,0.35381094,7022 -187672,Cc1ccccc1NC(=O)c1cc[n+]([O-])cc1,0,0.2182261,14808 -187682,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(C(F)(F)F)cc1,0,0.25204778,12404 -187694,O=c1cnc2ccccc2n1Cc1ccc(Br)cc1,0,0.33021045,8004 -187701,CC(CCc1ccccc1)NC(=O)CNc1cccc([N+](=O)[O-])c1,0,0.24803473,12701 -187705,CCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O,0,0.23401515,13666 -187728,COc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1OC,0,0.30153075,9412 -187743,Cc1ccccc1OCCOC(=O)c1c(-c2ccccc2)noc1C,1,0.48577324,3322 -187746,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.0878268,23040 -187759,O=C(NCc1ccccc1)c1ccc2ccccc2n1,0,0.2595566,11895 -187779,COc1cccc(COCC(O)CN2CCC(C(N)=O)CC2)c1,0,0.17492752,17982 -187796,Oc1ccc(N=Nc2ccccc2)cc1,0,0.47550008,3503 -187806,COc1ccc(CNC(=O)C(C)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1,0,0.1631966,18796 -187814,COCCCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1,0,0.22852682,14062 -187819,Cc1cc(Br)c(NC(=O)CN2CCCC2)c(Br)c1,0,0.064306945,23478 -187820,CCOc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.22801976,14103 -187835,COc1cc(NC(=O)CN(C)CCOc2ccccc2)c(C)cc1[N+](=O)[O-],0,0.33534387,7779 -187843,COc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC,0,0.34950805,7189 -187846,CCOc1ccccc1NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C,0,0.16820115,18434 -187877,O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCCCCC1,0,0.26243186,11707 -187880,COc1ccc(CNC(=O)c2nn(-c3ccccc3)cc2OC)cc1,0,0.28109682,10531 -187883,CC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CC2CCC1C2,0,0.3956642,5593 -187892,Cc1ccc(S(=O)(=O)NC(=O)NC(C)c2ccc(F)cc2)cc1,0,0.35471818,6984 -187893,CC(NC(=O)C(C)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.1360517,20704 -187922,COc1ccc(/C(C)=N/Nc2nncc3ccccc23)cc1,0,0.49841797,3102 -187935,COc1ccc(N2CCN(C(=O)C(NC(=O)c3c(F)cccc3F)C(C)C)CC2)cc1,0,0.22125964,14558 -187946,COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2c1,1,0.91981846,36 -187978,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl,0,0.20372452,15829 -188001,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1,0,0.13417824,20843 -188010,N#Cc1ccc(C(=O)NCCCSc2ccccc2)cc1,0,0.19485673,16483 -188013,COc1ccc(CNC2c3ccccc3-c3ccccc32)cc1OC,0,0.67750007,871 -188024,CC(C)(Cc1cccc(CC(C)(C)C(=O)O)c1)C(=O)O,0,0.23272392,13755 -188028,C=CCC1NS(=O)(=O)OC2CCCCC12,0,0.16434522,18711 -188042,CC(C)Cc1cc(C(F)(F)F)ccc1OS(N)(=O)=O,0,0.28393036,10365 -188051,CC(C)c1ccccc1OS(N)(=O)=O,0,0.29139763,9926 -188073,COC(=O)[C@@H](c1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC)c2ccccc2)c1,0,0.33401006,7841 -188109,COc1ccccc1CCC(=O)Nc1nccs1,0,0.25250903,12369 -188161,[2H]C([2H])(CCOS(N)(=O)=O)c1ccccc1,0,0.23969983,13274 -188165,O=C(O)C=C(Br)Br,0,0.41757086,4930 -188170,CCC1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1,0,0.2657855,11469 -188179,Cc1cc(NC(=O)Cc2ccsc2)ccc1Br,0,0.3160116,8675 -188193,O=C(NCCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F,0,0.30972746,8978 -188217,O=S(=O)(NC1CCCCC1)OCC(Cl)(Cl)Cl,0,0.33445585,7819 -188221,CC(C)(C)OC1NS(=O)(=O)OCC1NCOC(Cl)(Cl)Cl,0,0.2534835,12302 -188226,COC(=O)C(NS(=O)(=O)c1cccc(S(=O)(=O)NC(C(=O)OC)c2ccccc2)c1)c1ccccc1,0,0.21661799,14929 -188229,COc1ccccc1NC(=O)NCC1(N(C)C)CCCCC1,0,0.18445607,17265 -188240,O=C(O)CN1C(=O)CSC1=S,0,0.12907627,21153 -188254,Cc1ccc2c(CNCc3ccccc3)cc(=O)oc2c1,1,0.55369204,2203 -188260,CC(=O)c1ccc(N2CCN(CC(O)COC(c3ccccc3)c3ccccc3)CC2)cc1,0,0.2656959,11475 -188263,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(Cl)c2)cc1,0,0.35998198,6798 -188279,Cc1cc(C)cc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c1,0,0.13824773,20556 -188294,CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1cccs1,0,0.33340788,7871 -188303,CN(C)c1cccc(C(=O)NC2CCCc3ccccc32)c1,0,0.32167026,8411 -188309,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1,0,0.2704725,11176 -188317,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1,0,0.30829525,9048 -188321,COc1cccc(CNC(=O)CCCSc2ccccc2)c1,0,0.18785787,17007 -188322,C=CCSc1nnc(NC(=O)CCNC(=O)c2ccco2)s1,0,0.16173624,18918 -188323,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.23148273,13841 -188340,CCN(Cc1ccc(OC)c(F)c1)C(=O)c1oc2ccccc2c1COC,0,0.40944064,5170 -188342,Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1[N+](=O)[O-],0,0.18042639,17566 -188351,CCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1,0,0.27043632,11178 -188352,CC(=O)C(Cc1ccccc1)NC(=O)CN(C)Cc1ccccc1Cl,0,0.13299009,20924 -188368,COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1,0,0.18143092,17472 -188387,CCN1CCN(c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)CC1,0,0.47763914,3459 -188402,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1,0,0.18066803,17545 -188428,CCOc1ccccc1C(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.13301124,20922 -188435,CSc1ccccc1C(=O)NCC(c1ccco1)N(C)C,0,0.13477872,20798 -188439,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(CO)cc1,0,0.29562825,9715 -188450,COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)c(OC)c1,0,0.657695,1050 -188451,COc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1,0,0.5406451,2427 -188461,COc1cccc(CNC(=O)CCc2ccc(OC)c(OC)c2)c1,0,0.2986169,9567 -188501,COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5OC)CC4)c23)cc1,0,0.67617273,884 -188503,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O,0,0.10319462,22526 -188504,COc1cc(CCC(=O)OCC(=O)Nc2c(F)cccc2F)cc(OC)c1OC,0,0.31042582,8943 -188509,Cc1ccc(C23CCC(=O)N2C(C(=O)O)CS3)c(C)c1,0,0.12219582,21552 -188511,NC(=O)NCCCC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,0,0.22086105,14583 -188530,Cc1csc(NC(=O)c2ccc3ccccc3n2)n1,0,0.3757335,6234 -188532,Cc1csc(NC(=O)c2ccc(Cl)nc2)n1,0,0.25039908,12527 -188544,COc1ccc(N2CCN(C(=O)CCc3ccccc3OC)CC2)cc1,0,0.20241351,15918 -188551,Cc1ccc(C23CC4CC(CC(CC(=O)NC(C)(C)CO)(C4)C2)C3)cc1,0,0.31734812,8607 -188563,O=C(Cc1ccc(Br)cc1)NC1CCCc2ccccc21,0,0.28501558,10285 -188578,COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O,0,0.64562166,1147 -188588,COc1ccc(C(=O)NC2=NCCS2)cc1,0,0.3233663,8334 -188593,COc1cc(CCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc(OC)c1OC,0,0.3094429,8997 -188610,Cc1ccccc1-c1cn(-c2ccccc2)c(=S)[nH]1,0,0.53109455,2581 -188621,CC(=O)Nc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1,0,0.55481875,2186 -188647,COc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,0,0.22588524,14251 -188648,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl,0,0.15898615,19091 -188649,COc1ccc(C)cc1COC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.4947751,3166 -188652,O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc21)OCC(Cl)(Cl)Cl,0,0.4064927,5252 -188664,CCOc1ccc(C(=O)OCC(=O)N2CCCC2)cc1OCC,0,0.13216224,20974 -188667,FC(F)(F)c1ccc(Cl)c(NC2=NCCCCC2)c1,0,0.3219768,8398 -188676,COc1ccc(C(=O)NCCCSc2ccccc2)cc1F,0,0.2366663,13456 -188677,Cc1cc(F)ccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1,0,0.24117537,13171 -188687,COc1cc(OC)cc(C(=O)NCC(=O)NC(C)c2ccccc2)c1,0,0.22157674,14525 -188717,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.30738708,9090 -188723,Cc1onc(-c2ccccc2)c1C(=O)NCc1cccc(Cl)c1,0,0.2685056,11290 -188730,CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccc(C(=O)O)cc1,0,0.043636635,23612 -188737,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1,0,0.13771744,20595 -188743,CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccccc3F)n2)cc1,0,0.2513363,12458 -188753,COc1ccccc1CNC(=O)Cn1cnnn1,0,0.19787471,16242 -188772,COc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1F,0,0.49086115,3243 -188788,O=C(Cc1cccc(C(F)(F)F)c1)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.29273024,9855 -188798,CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1,0,0.35190868,7091 -188838,CCOc1ccc(CN(C)C(=O)c2cc3ccccc3o2)cc1OC,0,0.47501463,3511 -188843,CC(C)CNC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.282156,10461 -188866,CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1c(O)ccc2ccccc12,0,0.53495425,2525 -188878,FC(F)(F)c1ccc(NCc2ccccn2)nc1,0,0.27321532,10976 -188887,O=C(OCc1ccc([N+](=O)[O-])cc1)c1cnc(Cl)c(Cl)c1,0,0.17247584,18144 -188892,Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C2=O)cc1,0,0.18769486,17019 -188909,COC(=O)C(=O)C/C(=N/Nc1ncnc2ccccc12)c1ccc(Cl)cc1,0,0.402514,5364 -188911,CC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.21510558,15050 -188934,O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1,0,0.42775276,4677 -188935,O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1ccc(F)cc1,0,0.1901781,16851 -188982,O=C1Cc2ccccc2C(=O)N1c1cccc(Cl)c1,0,0.36973894,6466 -188987,CCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1,0,0.051778875,23581 -188990,COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O,0,0.17813697,17741 -188991,Clc1ccc(N=C2SCC3CCCCN23)cc1,0,0.3188273,8544 -188997,O=[N+]([O-])c1ccc(N2CCN(c3ccc(F)cc3)CC2)cn1,0,0.2929885,9842 -189001,CCOc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1OC,0,0.6597523,1029 -189004,CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(C)c2)c1C,0,0.36593726,6590 -189008,O=S(=O)(c1ccccc1Br)N1CCN(c2ncccn2)CC1,0,0.13784501,20587 -189042,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)c1,0,0.17767446,17772 -189078,CCC(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1CCCC1,0,0.08158872,23203 -189094,COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1,0,0.26857954,11287 -189124,COc1ccc(Br)cc1/C=N/N1C(=O)CSC1=S,0,0.579894,1863 -189130,CC(C)(C)c1ccc(/C=N/N2C(=O)CSC2=S)cc1,0,0.3826646,6015 -189143,COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)c(OC)c1,0,0.14658718,20030 -189155,COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OC(C)C,1,0.31459355,8747 -189167,COc1cc(C(=O)NC2CCCc3ccccc32)cc(OC)c1C,0,0.47161603,3570 -189185,Cn1ccsc1=NC(=O)c1cccc(C#N)c1,0,0.29901484,9542 -189195,COc1cccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1,0,0.3941749,5641 -189201,COc1ccc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1OC,0,0.42754176,4685 -189211,COc1ccc(OC)c(-c2csc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)c1,0,0.6417444,1176 -189212,COc1cccc(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1,0,0.34795982,7264 -189220,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(F)cc1,0,0.23513101,13592 -189257,COc1ccc(CCC(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1OC,0,0.17901069,17664 -189269,CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(=O)n2Cc2ccccc2)cc1,0,0.17097746,18231 -189270,COc1cccc(CNc2nc(C(F)(F)F)nc3ccccc23)c1,0,0.6114317,1473 -189280,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C)c1ccccc1,0,0.41679475,4955 -189283,CN(C)S(=O)(=O)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,0,0.20107113,16014 -189310,O=C(NCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15110473,19718 -189313,Cc1ccc(C)c(SCC(=O)NNC(=O)c2ccccc2)c1,0,0.26346856,11637 -189344,CCc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1,0,0.15865178,19122 -189349,COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc[n+]([O-])c1,0,0.26316553,11661 -189370,COCc1c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)oc2ccccc12,0,0.31200507,8874 -189371,COc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1,0,0.33871874,7633 -189376,O=C(Nc1ccccc1N1CCCCC1)c1cccc(OC(F)F)c1,0,0.32000148,8492 -189388,CCN(CC)S(=O)(=O)c1ccc(N2CCc3cc(OC)c(OC)cc3C2)nc1,0,0.4330148,4541 -189392,COc1ccc(CCC(=O)NCc2cccc(C(F)(F)F)c2)cc1,0,0.27240947,11043 -189403,Cc1cc2oc(=O)cc(CN(C)Cc3ccc(OC(F)F)cc3)c2cc1Cl,0,0.48607752,3318 -189421,Cc1ccccc1SCC(=O)NCCSCc1ccccc1C#N,0,0.14784615,19943 -189429,O=C(CNC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl,0,0.27886075,10651 -189436,CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1,0,0.17533922,17953 -189449,COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1,0,0.17919564,17644 -189450,COc1ccc(CNC(=O)N2CCN(c3ccccc3OC)CC2)cc1,0,0.26888892,11273 -189460,O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl,0,0.20372848,15828 -189475,COc1ccccc1CNC(=O)CSc1n[nH]c(N)n1,0,0.12666617,21298 -189477,COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)c(O)c1,0,0.5734377,1942 -189487,CCn1cnc2c1c(=O)n(CC(=O)NCC(C)C)c(=O)n2Cc1ccccc1,0,0.27285767,11004 -189492,COC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O,0,0.11568076,21912 -189493,Cc1cc(C)n2nc(SCc3ccc(F)cc3Cl)nc2n1,0,0.17986749,17602 -189494,O=C1CSC(=S)N1/N=C/c1c(F)cccc1F,0,0.46166104,3805 -189506,COc1ccc(OCCN(C)CC(=O)Nc2ccccc2SC)cc1,0,0.30046487,9460 -189507,CCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1,0,0.18144603,17469 -189518,CC(C)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1,0,0.18256694,17385 -189526,COc1ccc(C(C)=O)cc1COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.32285205,8356 -189541,COCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O,0,0.26124915,11773 -189546,O=C(C1CCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1,0,0.05958232,23532 -189550,COc1ccc(CCNc2ncccc2C#N)cc1OC,0,0.3941081,5644 -189575,COC(=O)c1ccc(C(=O)N=c2sccn2C)cc1,0,0.2212539,14559 -189580,COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.13390507,20861 -189583,CCN(Cc1ccc(OC)c(F)c1)C(=O)C1CCCO1,0,0.20250681,15914 -189589,COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1,0,0.23523843,13587 -189607,CC1CCN(C(=O)CCNC(=O)c2ccccc2)CC1,0,0.14035183,20421 -189637,CCOC(=O)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.20696129,15603 -189640,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2)cc1,0,0.12989521,21113 -189644,Cc1cccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1O,0,0.2615896,11756 -189676,Nc1ccccc1Sc1c[nH]c2ccccc12,0,0.6243138,1341 -189690,COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.44870096,4106 -189694,CC(=O)Nc1ccc(NCC(=O)c2ccccc2)cc1,0,0.2358696,13523 -189701,O=C(Nc1nccs1)C1CCCN1/C=C/C(=O)C(F)(F)F,0,0.35585842,6940 -189705,COC(=O)C(C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O,0,0.22869904,14046 -189710,O=C(Nc1nc2c(F)cccc2s1)c1ccco1,0,0.40270323,5358 -189715,CCC(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2,0,0.22933176,14001 -189743,CC(C)NC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.22287333,14450 -189749,CCCCC(=O)N1CCN(c2nc3ccc(OCC)cc3s2)CC1,0,0.31179118,8882 -189761,COc1cc(Cl)c(C)cc1NC(=O)CC1CCCC1,0,0.20492336,15737 -189772,COc1cccc(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1,0,0.620977,1372 -189779,CCc1ccc(NC2=NCCCS2)cc1,0,0.24677812,12794 -189782,CN(C)CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.6765863,880 -189814,COc1ccc(CCC(=O)NC2CCCc3ccccc32)cc1OC,0,0.31852606,8551 -189827,CCCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1,0,0.26350504,11633 -189828,CCCCC(Br)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,0,0.24682558,12786 -189829,CCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1,0,0.28455022,10324 -189836,CCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.31153843,8895 -189869,CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O,0,0.17924969,17638 -189887,CCC(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1,0,0.16692208,18528 -189893,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C1CC1,0,0.63570815,1239 -189908,O=C(Nc1nncs1)C12CC3CC(CC(C3)C1)C2,0,0.2011958,16005 -189919,CCCC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.13640799,20678 -189920,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,0,0.18886214,16933 -189928,CCOC(=O)c1sc(=NC(=O)c2ccccc2Br)n(C)c1C,0,0.20813574,15513 -189967,O=C(COC(=O)c1ccccc1)NC1CCCC1,0,0.14979745,19808 -189969,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)OCc2ccccc2)c1,0,0.26681626,11395 -189974,COCCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O,0,0.15393652,19513 -189979,CCOc1ccc(NC(=O)CCc2ccc(C)o2)cc1,0,0.4591968,3865 -189980,CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccccc1,0,0.2762071,10804 -189996,O=C(NCCc1ccc(Cl)cc1Cl)c1cncc(Br)c1,0,0.31999207,8494 -190015,COc1ccc(CCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)cc1,0,0.45925808,3863 -190017,O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12,0,0.55903375,2134 -190022,Cc1nc2ccccc2n1CC(O)c1ccccc1,0,0.3093752,8999 -190047,CC(=O)c1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1,0,0.19665626,16333 -190048,COc1ccc(Cl)cc1NC(=O)CC1CCCC1,0,0.25848973,11960 -190050,CS(=O)(=O)c1ccccc1C(=O)Nc1cccc2ncccc12,0,0.5060343,2978 -190055,COc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc(OC)c1,0,0.2711381,11131 -190056,Cc1c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)oc2ccccc12,0,0.4017311,5389 -190059,COc1ccc(C)c2sc(NC(=O)C3CC3)nc12,0,0.29729736,9636 -190073,CN(C)C1(CNC(=O)Nc2ccccc2)CCCCC1,0,0.2052054,15721 -190097,Cc1cc(Cl)cc2sc(NC(=O)c3ccco3)nc12,0,0.48487663,3329 -190098,Brc1ccccc1/C=N/N1CCCCC1,0,0.27400094,10931 -190107,CC1CCCCN1CC(O)COCc1ccc(Cl)cc1,0,0.15413602,19488 -190112,O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.21065448,15351 -190116,CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1,0,0.28923556,10033 -190123,CCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1,0,0.29872933,9557 -190130,O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.092304155,22903 -190132,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCN(c2ccccc2)CC1,0,0.13161568,21021 -190141,CS(=O)(=O)Cc1ccc(C(=O)NC2CCSc3ccccc32)cc1,0,0.2835647,10388 -190144,O=C1CN(C(=O)c2ccc(F)cc2)c2ccccc2N1,0,0.35370177,7027 -190147,Cc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5O)CC4)c23)cc1,0,0.51950496,2765 -190151,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccc(C(F)(F)F)cc1,0,0.16755217,18488 -190157,O=C(COC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)F,0,0.19623952,16369 -190158,CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.2067866,15615 -190159,O=C(OCC(=O)N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl,0,0.2062304,15660 -190160,O=C1CCC(=O)N1Cc1c(Cl)cccc1Cl,0,0.29324907,9829 -190164,O=C(CSc1ccc(F)cc1)NNC(=O)c1ccccc1Br,0,0.17037983,18290 -190187,Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1,0,0.32688007,8165 -190203,CCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,0,0.14413407,20175 -190206,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1,0,0.2642122,11578 -190212,Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)cc1,0,0.26949668,11237 -190213,CCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C(=O)OC)cc2)CC1,0,0.1825349,17388 -190227,CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,0,0.091412455,22929 -190253,CCN(CC)S(=O)(=O)c1ccc(NCCc2ccccn2)nc1,0,0.26822874,11309 -190258,C=CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc2c1=O,0,0.16402626,18737 -190260,COc1ccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)cc1,0,0.80623335,258 -190266,CCOC(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.26198673,11729 -190268,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1ccccc1,0,0.26373932,11617 -190272,CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1,0,0.11384186,22018 -190279,COc1cc(CC(=O)OCC(=O)N2CCCCC2)cc(OC)c1OC,0,0.16648626,18558 -190282,CCOC(=O)Nc1ccc2c(CNC(C)c3ccccc3OC)cc(=O)oc2c1,0,0.33402082,7839 -190291,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1,0,0.11402256,22006 -190330,Cc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.38752472,5855 -190351,O=C(CNC(=O)Cc1cccc2ccccc12)NCc1ccccc1F,0,0.2025448,15907 -190371,Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)O)c2ccccc2)cc1,0,0.10579145,22405 -190378,COc1ccc(Cc2nc3ccccc3[nH]c2=O)cc1,0,0.5051603,2995 -190399,COc1cc(OC)cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.21686542,14909 -190401,CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1,0,0.13112444,21053 -190411,CCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)nn2)cc1,0,0.1933316,16606 -190425,CSc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.20418957,15800 -190426,N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])C(=O)NCc1ccccc1,1,0.63046616,1289 -190442,COc1ccc(C)cc1NC(=O)CNC(c1ccccc1)c1ccccc1,0,0.4318512,4571 -190446,NS(=O)(=O)c1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1,0,0.6101322,1485 -190447,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccco1,0,0.13763773,20598 -190482,CN(C)CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.18572007,17170 -190489,CCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.24389955,12995 -190490,CCCC(CCC)C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.2006982,16050 -190498,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccccc2)cc1OC,0,0.34143686,7525 -190523,COc1ccc(CNC(=O)C(C)N(C)Cc2cccc(F)c2)cc1,0,0.17699946,17822 -190540,COc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1,0,0.28508222,10281 -190541,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccccc1,0,0.6403129,1193 -190556,CCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1,0,0.66001093,1026 -190573,CCc1cc2c(SCc3ccc(C(=O)OC)o3)ncnc2s1,0,0.4522724,4027 -190619,COc1ccc(C(C)=O)cc1Cn1nnc(-c2ccccc2Br)n1,0,0.34764212,7281 -190661,Cc1ccc(CNC(=O)c2cnc3ccccc3n2)cc1,0,0.1927727,16653 -190672,COCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O,0,0.09767078,22732 -190673,COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C,0,0.40267363,5359 -190675,CC(C)(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.25226954,12384 -190678,COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-],0,0.23051617,13912 -190687,CCOc1nc(-c2ccccc2)c2cc(C)ccc2n1,0,0.6227176,1353 -190695,COC(CN(C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2)OC,0,0.29447868,9770 -190700,O=C(NCc1ccc(F)cc1)c1cc2ccccc2o1,0,0.26180953,11740 -190707,CCS(=O)(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1,0,0.1599638,19022 -190751,O=C(Cc1ccccc1F)NCC(=O)Nc1cc(Cl)ccc1Cl,0,0.24069004,13209 -190752,CC(C)OC(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)o1,0,0.28204864,10467 -190757,CCCCOC(=O)c1ccc(OC(=O)N2CCOCC2)cc1,0,0.12443902,21426 -190764,NNC(=O)COc1ccc2oc3c(c2c1)CCCC3,0,0.32097495,8437 -190771,CCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.11139673,22166 -190783,O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1F,0,0.26390845,11600 -190807,Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(C)c1,0,0.56980777,1990 -190838,COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.2597182,11882 -190856,COc1ccc(CCNCC(O)COc2ccc(OC)cc2C(C)(C)C)cc1,1,0.452007,4032 -190866,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.10663417,22369 -190868,COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1,0,0.19752158,16281 -190894,COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21,0,0.18250611,17394 -190895,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1,0,0.33808988,7656 -190902,CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.07917953,23255 -190919,COc1ccc(-c2cc3ccc(OCC(N)=O)cc3oc2=O)cc1OC,0,0.34949434,7191 -190960,O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1,0,0.14814883,19922 -190978,Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(CC(C)C)cc3)nc2n1,0,0.27461287,10891 -190980,COC(=O)[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(C)C,0,0.13752086,20604 -190981,Cc1nc(C)c(-c2ccc(SCc3ccc([N+](=O)[O-])cc3)nn2)s1,0,0.25071633,12500 -190991,Cc1ccc(C(=O)Nc2nccs2)s1,0,0.30294478,9329 -190996,Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c1C2,0,0.22268958,14460 -190998,O=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1,0,0.08664065,23069 -190999,Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1,0,0.35484686,6980 -191006,Cc1nc(NCC(c2ccccc2)N(C)C)c2c(C)c(C)sc2n1,0,0.52665746,2658 -191009,COC(=O)C(C)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,0,0.3666694,6570 -191015,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCC(C)CC1,0,0.31768858,8594 -191021,COc1cccc(N2CCN(S(=O)(=O)c3ccc(CN4C(=O)c5cccnc5C4=O)cc3)CC2)c1,0,0.4329666,4544 -191024,O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1,0,0.68544066,813 -191040,CNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2707633,11157 -191045,CN1CCN(C(CNC(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc2)CC1,0,0.2016609,15976 -191050,N#CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.21480544,15072 -191053,CCCNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.13369344,20875 -191058,CCC(C)NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1,0,0.08335859,23162 -191063,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.40535116,5290 -191065,CN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C1CCCCC1,0,0.12208645,21560 -191073,O=C(Nc1ccc(Cl)cc1)c1ccc2snnc2c1,0,0.2912359,9937 -191085,COc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1,0,0.36135495,6750 -191119,O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccccc1,0,0.20526363,15717 -191132,CCCCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0,0.2498818,12575 -191138,CCCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O,0,0.12206626,21563 -191143,COc1ccc(-n2nc3c(c2NC(=O)C(C)Cl)CSC3)cc1,0,0.29238293,9869 -191167,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(F)cc1Cl,0,0.23911364,13296 -191183,O=C(O)c1ccc(CNC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.10212554,22569 -191206,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cccnc1SC,0,0.1977976,16245 -191220,Cc1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1Cc1ccccc1,0,0.2652613,11513 -191232,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1,0,0.23385279,13675 -191253,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.1059043,22402 -191264,O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccccc1,0,0.13852702,20539 -191267,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)C2CC2)cc1,0,0.1600165,19019 -191284,O=C(NC1CCCC1)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1F,0,0.19095004,16777 -191295,COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.106316894,22382 -191298,COc1cc2c(cc1OC)C(c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)c1ccco1)CC2,0,0.40036076,5433 -191305,CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2ccco2)cc1,0,0.22596706,14247 -191325,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.0863714,23077 -191330,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccccc1)C(=O)c1csnn1,0,0.13820373,20557 -191336,CC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09159768,22922 -191347,O=C(CN(Cc1ccccc1Cl)C(=O)c1csnn1)NCc1ccccc1,0,0.17896503,17671 -191358,COc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1,0,0.32052302,8459 -191363,Cc1cc(C)cc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.20631222,15655 -191374,COc1cccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)c1,0,0.15740268,19225 -191378,COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccccc2)cc1,0,0.15946993,19054 -191386,Cc1cc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccncc2)c(C)c1,0,0.2539134,12268 -191388,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1,0,0.051717784,23582 -191402,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)c1ccccc1,0,0.24129522,13160 -191409,COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)C(=O)c2csnn2)cc1,0,0.2104142,15372 -191413,C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1,0,0.16494258,18662 -191424,COc1ccccc1NC(=O)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.13728508,20622 -191425,O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)N1CCCCC1,0,0.37812418,6140 -191435,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.18126252,17496 -191452,COc1ccc(NC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.31745067,8606 -191453,Cc1ccc(S(=O)(=O)NC(C)(C)CN2CCNCC2)cc1,1,0.39012292,5773 -191457,COc1cccc(NC(=O)N2CCCC2C(=O)NC23CC4CC(CC(C4)C2)C3)c1,0,0.14234193,20286 -191478,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2F)CC1,0,0.10693716,22363 -191479,COc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1,0,0.14806728,19933 -191500,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1,0,0.15781772,19195 -191529,Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2csnn2)cc1,0,0.11589405,21905 -191543,O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1ccccn1)c1ccccc1,0,0.24520358,12895 -191546,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,0,0.15793131,19187 -191550,CC(C)C(C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.16477005,18680 -191553,CCC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1,0,0.20294173,15879 -191556,CC(C)C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1,0,0.1395915,20470 -191559,Cc1cccc(C)c1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0,0.29217005,9885 -191560,Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)NCC1CCCO1,0,0.17715257,17809 -191563,O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1,0,0.20125715,16000 -191592,CCC(CC)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1,0,0.22734213,14159 -191596,NC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21,0,0.26849002,11292 -191598,COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1,0,0.27503034,10864 -191603,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1C,0,0.123319246,21493 -191616,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl,0,0.18494213,17218 -191621,O=C1COc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1,0,0.37573227,6235 -191623,Cc1cc(C)n(CCNS(=O)(=O)c2ccccc2)n1,0,0.20602736,15669 -191628,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)cc1F,0,0.24366814,13007 -191640,O=C(CSc1cn[nH]n1)Nc1ccccc1C(F)(F)F,0,0.20092767,16025 -191659,COc1ccc(N2CC(C(=O)Nc3nnc(C4CCCCC4)s3)CC2=O)cc1,0,0.17418349,18040 -191662,O=C(Nc1cc(Cl)ccc1Cl)C1Cc2ccccc2O/C1=N\O,0,0.48357424,3348 -191664,CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.15193322,19652 -191686,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,0,0.14688379,20006 -191696,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1,0,0.1466715,20018 -191704,COc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.18654267,17104 -191712,COc1ccc(C(=O)c2ccsc2N)cc1,0,0.37705758,6181 -191734,CC1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1,0,0.14429359,20161 -191743,COCC(COS(N)(=O)=O)Cc1ccccc1,0,0.2048827,15741 -191768,O=C(O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1,0,0.29943928,9508 -191769,O=C(O)Cc1ccc2oc(-c3ccccn3)nc2c1,0,0.273196,10977 -191772,Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3c(=O)n2O)cc1,0,0.6982372,733 -191774,COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1,0,0.34153378,7520 -191777,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1,0,0.2951028,9744 -191780,O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1,0,0.39314166,5675 -191786,Cc1cc2c(cc1S(=O)(=O)N1CCOCC1)NC(=O)CO2,0,0.2542028,12251 -191818,O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CC1,0,0.14740993,19974 -191821,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1,0,0.119313315,21713 -191834,COc1ccc(-c2noc(CN(C)C(=O)c3ccoc3C)n2)cc1,0,0.115519345,21921 -191875,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.15825482,19157 -191904,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.27677464,10772 -191906,O=c1c(-c2ccc(Cl)cc2)c[nH]n1-c1ccccc1,0,0.53965217,2448 -191909,CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O,0,0.842863,165 -191919,COCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O,0,0.18255356,17386 -191939,COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(OC)c(OC)c4)ccc3c2=O)c(OC)c1,0,0.29915357,9534 -191949,O=C(O)CC(c1ccc(F)cc1F)N1Cc2ccccc2C1=O,0,0.21263257,15219 -191955,COc1ccc(/C=C2/NC(=O)CNC2=O)cc1,0,0.63835883,1212 -191966,CCN(CC)CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O,0,0.15597974,19346 -191977,O=C(NC1CCCC1)c1cc(-c2ccccc2Cl)on1,0,0.302582,9353 -191997,Cc1cccc(-c2noc(C(C)NC(=O)c3ccco3)n2)c1,0,0.2661363,11442 -192001,NC(=O)c1cnn2c(-c3ccc(Cl)cc3Cl)ccnc12,0,0.4114328,5114 -192002,Cc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,0,0.15936482,19065 -192013,Cn1c(SCC(=O)NCCc2ccccc2)nnc1C1CCCCC1,0,0.09576636,22796 -192014,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1cccnc1,0,0.17435038,18026 -192025,CCOC(=O)CN1C(=O)C(=O)N(Cc2c(C)cc(C)cc2C)C1=O,0,0.27165774,11085 -192028,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)c(OC)c1,0,0.099056296,22674 -192113,CCOC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1,0,0.133263,20906 -192117,COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3oc2=Nc2cccc(F)c2)c(OC)c1,0,0.4575386,3894 -192118,Cc1nnc(N/N=C/c2ccccc2F)n1N,0,0.5378135,2479 -192141,O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1621202,18884 -192150,CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.1300602,21103 -192167,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1,0,0.19795063,16240 -192191,COc1ccccc1NCC(=O)N/N=C/c1c(O)ccc2ccccc12,1,0.8383903,179 -192193,CCN(CC)CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1,0,0.5527588,2216 -192205,COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1O,0,0.7062183,674 -192210,Cc1cc(=O)[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1,0,0.76307243,415 -192216,COc1cc(Nc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC,1,0.70271564,692 -192219,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.34578282,7336 -192227,C/C(=N\N=C1/SC(CC(=O)O)C(=O)N1c1ccccc1)c1ccc(C)cc1,0,0.25039616,12529 -192238,CCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(N)=O)c2=O)cc1,0,0.34222275,7482 -192254,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCC(OC)OC)c2c1,0,0.1958974,16403 -192269,CCN1c2ccccc2S(=O)(=O)c2ccccc21,0,0.3090361,9021 -192279,Cc1ccc(-n2nnc3c(=O)n(CC(N)=O)cnc32)cc1,0,0.1390303,20514 -192285,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCO,0,0.23836614,13340 -192302,O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.34211218,7493 -192303,O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21,0,0.32565507,8232 -192306,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1C,0,0.13649498,20669 -192307,COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1,0,0.1572184,19239 -192314,O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=C1\C=Nc2ccccc21,0,0.5264697,2659 -192334,O=CN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1,0,0.6034537,1571 -192339,Cc1nc2ccccn2c1-c1csc(Nc2ccc(C(=O)O)cc2)n1,1,0.45990497,3847 -192353,c1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1,0,0.5984884,1642 -192381,Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCC(C)C)sc3c2c1,0,0.3950984,5613 -192387,COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC,0,0.4287746,4647 -192388,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1C,0,0.20925029,15440 -192403,Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NN,0,0.39139697,5726 -192415,O=C(NCCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12,0,0.4484944,4115 -192421,CC1CCCCC1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.18084493,17530 -192424,CC(=O)c1cccc(Nc2nc3ccccc3n3cnnc23)c1,0,0.40947828,5167 -192443,COCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,0,0.6619176,1013 -192465,COc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.2053808,15709 -192471,CC1C(=O)C(C)C(c2ccccc2F)NC1c1ccccc1F,0,0.46114197,3814 -192484,O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1,0,0.30677053,9127 -192485,Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2[nH]ccc(=O)c12,0,0.40279806,5352 -192515,COCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,0,0.15709473,19254 -192528,COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O,0,0.6167984,1420 -192553,CC(NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1F,0,0.45473015,3961 -192569,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(C)C1CCN(C)CC1,0,0.23675548,13451 -192587,O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1,0,0.15721948,19238 -192608,CCOCCSc1n[nH]c(=O)n1CCc1ccccc1,0,0.226648,14201 -192611,CC(C)OC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,0,0.24511644,12903 -192625,COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.26365173,11627 -192651,CCOC(=O)CSc1nnc(NC(=O)c2ccco2)s1,0,0.12597996,21336 -192663,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.22092183,14577 -192669,Cc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1,0,0.4470088,4152 -192671,CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1,0,0.17298406,18118 -192672,O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1,0,0.20837037,15498 -192695,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OC)cc1,0,0.46862313,3634 -192708,CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.5921509,1708 -192709,Cc1cc(SCC(=O)c2ccccc2)nc(=O)[nH]1,0,0.121667445,21585 -192716,Cc1cccc(-c2nnc(SCC(=O)c3ccc(O)cc3O)n2C)c1,0,0.21634085,14962 -192720,O=C(O)c1nn(CCOc2ccc(Cl)cc2Cl)c(=O)c2ccccc12,0,0.23008119,13949 -192722,Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccccc1Cl,0,0.44600025,4178 -192736,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.312356,8858 -192739,Cc1ccc(C2(C)NC(=O)N(CC(=O)NCc3cccc(Cl)c3)C2=O)cc1,0,0.24522117,12894 -192747,CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O,0,0.17489038,17987 -192757,NS(=O)(=O)c1ccc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.27544552,10843 -192768,CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,0,0.30447567,9255 -192770,COc1cc(CC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC,0,0.39648458,5557 -192776,Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1,0,0.21438585,15102 -192781,Cc1ccccc1-n1nc2c(c1NC(=O)CC(C)C)CS(=O)C2,0,0.111050695,22183 -192807,COc1ccc(C(=O)CSc2cc(C)[nH]c(=O)n2)cc1,0,0.1433166,20221 -192812,O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2O)cc1,0,0.70074135,713 -192844,COCCNC(=O)NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.13710721,20633 -192861,CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.29112825,9945 -192862,CC(C)(C)CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,0,0.23802644,13364 -192877,Oc1c(Br)cc(/C=N/Nc2nncc3ccccc23)cc1Br,0,0.6291813,1299 -192878,Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,0,0.46219388,3789 -192886,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.21916704,14733 -192890,COc1ccc(CCNC(=O)c2ccc(=O)[nH]c2)cc1OC,0,0.24630389,12822 -192904,NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3s2)cc1,0,0.3497863,7173 -192910,CC(NC(=O)CNC(=O)c1ccco1)c1ccc(S(N)(=O)=O)cc1,0,0.10897532,22276 -192913,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc21,0,0.2240356,14377 -192919,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1,0,0.28456804,10323 -192937,CCOc1ccc(CN(CC)C(=O)Cc2c[nH]c3ccccc23)cc1OC,0,0.31070426,8931 -192946,O=C(O)c1cc(C(=O)O)cc(N2C(=O)CSC2=S)c1,0,0.15642647,19312 -192955,CC(=O)Nc1ccc(NC(=O)c2ccccc2Nc2ccccc2)cc1,0,0.39695534,5540 -192994,COc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O,0,0.54727334,2310 -193012,NC(=O)c1cc(NC(=O)CCc2nc3ccccc3s2)cc(C(N)=O)c1,0,0.271578,11089 -193015,CC(=O)c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1C,0,0.36317533,6687 -193019,NS(=O)(=O)c1ccc(CCNC(=O)c2cccc3ccccc23)cc1,0,0.35038078,7147 -193020,CCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O,0,0.25823078,11979 -193030,COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(NC(C)=O)cc2)c(OC)c1,0,0.6913543,771 -193031,COc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1F,0,0.23606403,13508 -193045,N#Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1,0,0.15787928,19192 -193051,NC(=O)c1ccc(NC(=O)CNCc2ccccc2Cl)cc1,0,0.30039516,9464 -193073,O=CNc1ccc(OC(=O)c2cncc(Br)c2)cc1,0,0.4993124,3086 -193082,COc1ccc(-c2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2C#N)cc1,0,0.4921693,3215 -193089,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2,0,0.23354506,13699 -193105,COc1cccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)c1,0,0.7536557,458 -193108,CCOc1ccc2ccccc2c1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.4435407,4234 -193112,COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCSc1ccccc1,0,0.22393864,14384 -193113,Cc1cc(C(=O)NCc2ccc(F)cc2)c2ccccc2n1,0,0.36785963,6527 -193124,Cc1cccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)c1C,0,0.19774206,16250 -193126,N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.2814754,10506 -193132,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(S(N)(=O)=O)cc3)ccc21,0,0.2547954,12193 -193154,COC(=O)CNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.18623398,17130 -193167,CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.374872,6272 -193173,O=C(CCc1c[nH]c2ccccc12)NCCOc1ccccc1,0,0.22947994,13991 -193182,COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1Cl,0,0.10982103,22234 -193185,NC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1,0,0.14291432,20252 -193188,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CCC2,0,0.63971084,1197 -193204,COc1cc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.7080645,663 -193210,CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccc(OC)c(F)c3)ccc21,0,0.23122574,13865 -193215,COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1,0,0.18627182,17126 -193224,O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.7524544,465 -193233,O=C(NCc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12,0,0.2817056,10489 -193244,COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)O)ccc2OC)cc1,0,0.15369728,19529 -193249,CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(=O)O)ccc3Cl)nc3ccccc3c2=O)cc1,0,0.15669024,19285 -193275,CC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.21177956,15269 -193291,CCOC(=O)c1ccccc1NC(=O)c1ccc2nc[nH]c2c1,0,0.35403177,7015 -193294,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1S(N)(=O)=O,0,0.14184876,20319 -193301,NS(=O)(=O)c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1,0,0.60983425,1490 -193321,CCOC(=O)c1sc(NC(=O)c2ccc3nc[nH]c3c2)nc1C,0,0.4688763,3628 -193325,CC(C)C(C)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.09513675,22814 -193326,Cc1ccc(/C=N/Nc2ccc(F)cc2F)s1,0,0.6793149,859 -193344,NS(=O)(=O)c1cccc(NC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c1,0,0.20331343,15854 -193372,CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12,0,0.8642517,113 -193388,N#Cc1cc2ccccc2n2nnnc12,0,0.35913137,6829 -193397,CCOC(=O)c1c(NC(C)=O)sc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1C,0,0.20694873,15604 -193398,CN(C)S(=O)(=O)c1cc(NC(=O)CNCc2ccccc2)ccc1Cl,0,0.2745656,10898 -193409,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)[nH]n2)ccc1Cl,0,0.27662903,10778 -193418,CCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1,0,0.5143307,2858 -193419,Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)cc1,0,0.22690341,14180 -193426,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.12293756,21510 -193427,CC1Oc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.085890755,23089 -193435,Cc1ccc(S(=O)(=O)NCCc2nnc(SCc3cccnc3)n2C)cc1,0,0.102781706,22545 -193448,COCCNC(=O)CN(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.09318632,22877 -193452,CC(=O)Nc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.14993389,19800 -193474,Cc1cccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1C,0,0.10555586,22418 -193476,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1C(F)(F)F,0,0.1209433,21628 -193501,Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1C,0,0.52016324,2752 -193516,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c(C)c1,0,0.1566465,19292 -193524,CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.08926986,22989 -193526,CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)N1CCOCC1,0,0.13802153,20573 -193530,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1,0,0.157783,19198 -193532,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1,0,0.18346454,17322 -193541,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)C2)c1,0,0.10151864,22589 -193542,Cc1cccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1,0,0.28906724,10048 -193555,O=C1CN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc2N1,0,0.07754854,23294 -193557,Cc1cccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.22034886,14634 -193573,COCCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1,0,0.07865974,23268 -193591,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1,0,0.17111707,18219 -193602,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0,0.13738842,20613 -193603,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0,0.13738842,20614 -193634,Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1,0,0.11841359,21763 -193657,CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.12198344,21566 -193675,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-],0,0.07293388,23375 -193680,NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.13934575,20487 -193703,C=CCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC,0,0.17649262,17871 -193714,COCCN=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1,0,0.1466174,20027 -193715,CCN1C(=NCC2CC2)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C,0,0.15468864,19446 -193761,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.09068362,22950 -193780,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.13579006,20725 -193790,CCCCNC(=O)O[C@@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1CC)[C@H]23,0,0.23033467,13928 -193791,O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1ccc(Cl)cc1,0,0.24379614,13001 -193816,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c([N+](=O)[O-])c1,0,0.30592433,9171 -193824,CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1,0,0.15201221,19646 -193826,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1F,0,0.24052517,13222 -193836,COc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)cc1,0,0.5817102,1838 -193842,O=C(c1ccccc1)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1,0,0.47397915,3529 -193845,CC1CCC(=O)N(CCC#N)CC1,0,0.20486934,15743 -193873,CCCCN1C[C@H](C)[C@@H](CC(=O)NCc2ccccc2)C1=O,0,0.12835371,21192 -193875,C[C@@H](CSc1ccccc1)CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O,0,0.13223955,20967 -193876,CC(C)C[C@@H](CO)N1CCN(CCc2ccccc2)CCC1=O,0,0.20285425,15886 -193889,O=C1CC[C@@H](O)CCN1CC[C@H](Sc1ccccc1)c1ccccc1,0,0.20702693,15599 -193896,CCCn1c(C(C)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)c(Cl)cc21,0,0.6704386,922 -193902,CCCn1c(C2CCCN2c2nc(-c3cccc(Br)c3)cs2)nc2ccccc21,0,0.66338784,994 -193904,CC(Nc1nc(-c2cccc(Br)c2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO,0,0.5039613,3010 -193911,Cc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1,0,0.16214305,18882 -193920,CC(C)c1ccc(/C=N/NC(=O)CCNC(=O)c2ccccc2)cc1,0,0.22757949,14144 -193942,O=C1CC(=O)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1,0,0.1821356,17425 -193943,Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1,0,0.44855595,4111 -193947,COc1ccc(C2N(C(=O)C(F)(F)F)CCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.34140524,7526 -193971,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(Cc2ccccc2)C(C)C)o1,0,0.23404858,13661 -193990,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21,0,0.2279599,14106 -194005,C=CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2,0,0.1725242,18143 -194007,CCOC(=O)Cn1ccc(NC(=O)COc2ccc(F)cc2)n1,0,0.14831558,19911 -194009,CC(C)Cc1ccc(C(=O)NCCOc2ccccc2)o1,0,0.26617622,11440 -194018,Cc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)c(C)c1NS(C)(=O)=O,0,0.15376541,19524 -194020,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCC(C)CC2)o1,0,0.21535416,15026 -194023,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccccn1,0,0.18515532,17212 -194025,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc21,0,0.11300735,22068 -194030,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)ccc21,0,0.17382662,18060 -194049,COc1cc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2C)cc(OC)c1OC,0,0.22965269,13981 -194054,CC1CCC(NC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)CC1,0,0.20850292,15493 -194057,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)cc1,0,0.26396626,11596 -194080,CCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.22992158,13962 -194083,O=c1nc2ccccn2c2ccc(S(=O)(=O)N3CCCCC3)cc12,0,0.22385117,14392 -194086,CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1,0,0.17591943,17914 -194087,CCC1CCCCN1CCCNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.12722881,21266 -194089,COc1ccc2cc3cc(C(=O)N4CCCC(C)C4)oc3nc2c1,0,0.27486038,10875 -194091,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1,0,0.45364082,3988 -194102,CCCCN(C)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.087283105,23051 -194104,CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.37691987,6189 -194112,COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)cc1OC,0,0.2695639,11234 -194143,O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCCC1,0,0.29389003,9802 -194167,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(OC)c1OC,0,0.5027741,3027 -194173,CCCC[C@H]1COCCS(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1,0,0.21015868,15391 -194179,O=S1(=O)CCO[C@H]2Cc3ccccc3[C@H]2N1Cc1ccc(Cl)cc1,0,0.3646001,6637 -194181,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,0,0.21082442,15338 -194202,CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.10123665,22598 -194225,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3OC)ccc21,0,0.11992164,21674 -194233,Cc1ccc(N(CC(=O)NC2CCCCC2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.16241726,18859 -194243,O=C(CNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1)OCc1ccccc1,0,0.12652981,21304 -194266,CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c1,0,0.2720308,11062 -194285,O=C(O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3,0,0.34119052,7534 -194295,COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1,0,0.45297956,4002 -194320,CCC1CCCCN1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O,0,0.13052286,21081 -194322,CCOc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.23267125,13758 -194326,CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OCC,0,0.24531996,12881 -194332,COc1ccc(-c2noc3c2-c2nc(C4CCCCC4)sc2CC3)cc1,0,0.6265716,1319 -194341,Cc1ccc(CNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1,0,0.13059357,21079 -194345,CN(Cc1ccccc1)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0,0.1757215,17925 -194349,CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2c(C)noc2C)cc1,1,0.5401747,2434 -194350,COC(CN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O)OC,0,0.14059784,20398 -194376,CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.12345645,21488 -194378,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3)o2)cc1,0,0.2577913,12004 -194391,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.18552475,17188 -194398,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCCC3)c(C)o2)cc1OC,0,0.19197226,16703 -194401,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OC,0,0.11669292,21863 -194424,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc(C(=O)O)cc1,0,0.2073856,15572 -194446,CCOCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.20340006,15847 -194448,CCC1CCCCN1CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1,0,0.17697117,17828 -194465,Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1,0,0.16853347,18417 -194475,Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(F)cc3)c2)cc1,0,0.6646102,980 -194482,Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1,0,0.80713546,252 -194483,CCN(CC)c1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.9099735,48 -194485,Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1,0,0.6608074,1023 -194522,COc1ccc(-c2nc(CS(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1,0,0.123547986,21478 -194529,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(C)o1,0,0.21563263,15009 -194531,COc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1OC,0,0.21657102,14934 -194543,COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1OC,0,0.22620973,14230 -194549,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1,0,0.15150878,19686 -194550,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)c1,0,0.13987757,20447 -194565,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)c1,0,0.098395,22702 -194581,Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1,0,0.37301448,6340 -194585,O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1,1,0.5231198,2716 -194620,CCOc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1,0,0.6470166,1133 -194628,Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c3nonc23)ccc1[N+](=O)[O-],0,0.590061,1743 -194641,CCCOc1cccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.22781739,14117 -194674,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCOC(C)C)C(=O)CO3)CC1,0,0.08367902,23149 -194678,CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)CC(C)C,0,0.080723844,23222 -194682,Cc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.14900815,19857 -194687,Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCN(C)CC2)c(C)o1,0,0.102391124,22557 -194691,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)c1,0,0.10448172,22465 -194698,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCC(C)CC3)c(C)o2)c1,0,0.119620085,21694 -194701,Cc1cccc(/C=C2/Sc3ccc(C(=O)N4CCOCC4)cc3NC2=O)c1,0,0.58150417,1842 -194705,Cc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)c(C)c1,0,0.08304095,23171 -194713,COCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.13692814,20643 -194734,CC1CCN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.39427236,5637 -194735,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)c(C)c1,0,0.47451118,3519 -194741,CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1,0,0.47715607,3465 -194743,Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NC(C)c1ccccc1,0,0.16900146,18390 -194764,COc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.21156214,15281 -194793,O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCc1ccccc1Cl,0,0.29572457,9708 -194795,CCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccco4)c3)nc2s1,0,0.24228099,13099 -194796,CC(C)c1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.23688807,13437 -194814,CCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.11089242,22189 -194822,CCCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccco4)cc3)nc2s1,0,0.28097212,10536 -194829,O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1,0,0.15124519,19705 -194830,CCc1ccc(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.26602748,11453 -194836,Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1,0,0.36322862,6686 -194838,Cc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1C,0,0.30754378,9086 -194842,CCN(C(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCC3)c1cc(Cl)ccc1OC,0,0.293538,9820 -194843,CCCn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(OCC)ccc21,0,0.3265274,8189 -194850,COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N,0,0.30339926,9305 -194856,Cc1cccc(CCN=C(N)NS(=O)(=O)c2ccccc2)c1,0,0.29642975,9682 -194857,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)N3CCCCC3)CC2)cc1,0,0.072713606,23382 -194859,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.11604849,21896 -194862,CC1CC(C)CN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0,0.051983714,23579 -194871,COc1cccc(CNC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.19614218,16383 -194879,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NCc3ccccc3Cl)ccc21,0,0.15134305,19698 -194885,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1,0,0.23765424,13389 -194895,COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.114274055,21986 -194901,CC1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1,0,0.053170584,23572 -194911,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCC3)ccc21,0,0.13492014,20789 -194912,O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)CCS2,0,0.16625205,18572 -194935,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4C(C)CCCC4C)sc3c2c1,0,0.32327294,8337 -194941,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(C)cc4)o3)CC2)cc1,0,0.24024644,13239 -194943,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1,0,0.09970055,22650 -194950,Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCCCN1CCC(C)CC1)c1ccc(C(C)C)cc1,0,0.1114727,22163 -194959,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4ccccc4F)CC3)ccc21,0,0.15554051,19383 -194960,COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(OC)c1,0,0.5972485,1659 -194962,Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1,0,0.09010095,22967 -194969,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,0,0.2467917,12791 -194978,COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)c1,0,0.18734741,17050 -194998,COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1c1ccc(O)c(OC)c1,0,0.27870214,10666 -195009,CCOC(=O)C1CCN(C(=O)CS(=O)(=O)Cc2nc(-c3ccccc3Cl)oc2C)CC1,0,0.11660308,21869 -195025,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.12621512,21320 -195029,CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1,0,0.26209328,11726 -195032,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1,0,0.15380958,19521 -195038,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)cc1,0,0.25147018,12443 -195047,CCCCN(C)CCCN1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C,0,0.5227019,2722 -195059,CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)cc1,0,0.20498185,15734 -195079,CSc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCOCC2)C4C(=O)NC2CCCCC2)c1,0,0.1473513,19977 -195082,COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)cc1,0,0.12142359,21595 -195088,CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1,0,0.2472466,12758 -195115,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCC(=O)NCC2CCCO2)cc1,0,0.20986995,15406 -195120,Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.19367893,16573 -195130,COc1cc(NC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc(OC)c1OC,0,0.31930807,8519 -195148,Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccccc1,0,0.32406107,8301 -195160,CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,0,0.2944384,9773 -195167,COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.11869021,21750 -195176,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccc2F)CC1,0,0.2326026,13760 -195209,CCc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1,0,0.28642938,10202 -195217,CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1,0,0.5480073,2291 -195219,CC1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,0,0.20889436,15467 -195254,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc12,0,0.33736128,7694 -195255,Cc1ccc2c(c1)N(CCC(=O)NC1CCCCC1C)C(=O)CO2,0,0.17730238,17799 -195258,COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(C(C)C)N3)cc1OC,0,0.2968068,9663 -195276,CC1CC(C)CN(CCCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)C1,0,0.16966148,18338 -195278,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1Cl,0,0.07522465,23334 -195294,CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1,0,0.20909153,15451 -195302,Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12,0,0.23341426,13707 -195309,COc1ccc(OC)c(-c2cc(C(=O)N3CCOCC3)no2)c1,0,0.24524847,12890 -195322,Cc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.23586828,13524 -195325,Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NC4CC4)cc32)cc1,0,0.26803747,11318 -195333,Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.17225336,18160 -195340,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1,0,0.21964414,14692 -195347,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2)CC1,0,0.1773976,17793 -195350,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1,0,0.26155147,11757 -195352,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)cc1,0,0.12847319,21188 -195356,CCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1,0,0.20929669,15439 -195365,CCCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1,0,0.21691518,14904 -195387,CCOC(=O)C1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCCCC4)c3c2=O)CC1,0,0.13314453,20912 -195390,CCN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c1ccc(F)cc1,0,0.318602,8549 -195392,COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c(OC)c1,0,0.25765133,12018 -195422,CSc1ccccc1NC(=O)c1cc(-c2ccco2)on1,0,0.4027948,5353 -195423,COc1ccc(NC(=O)c2cc(-c3cccs3)on2)c(OC)c1,0,0.4949054,3162 -195428,O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccco2)on1,0,0.42575377,4724 -195439,Cc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.27165458,11086 -195445,COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O,0,0.26679084,11397 -195448,O=C(NCc1ccc(Cl)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.14329286,20223 -195479,CCN(CC)Cc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.21431197,15108 -195489,O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.40028766,5434 -195502,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1,0,0.112141035,22135 -195513,COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2cc(Cl)ccc2OC)cc1OC,0,0.32769158,8125 -195520,COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.29931054,9517 -195530,O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16109058,18956 -195533,COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1,0,0.30023295,9469 -195542,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc21,0,0.21220547,15238 -195546,CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1,0,0.17305209,18114 -195548,CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C(=O)N=C2S1,0,0.24110976,13177 -195562,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1Br,0,0.2714775,11099 -195569,COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1,0,0.16052672,18992 -195578,CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc(F)cc3)on2)C1,0,0.2574106,12028 -195599,COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1,0,0.37185603,6391 -195620,COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)cc1OC,0,0.3390006,7626 -195632,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC)cc3OC)cc2CC1C,0,0.16977614,18331 -195634,CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc(O)cc3)on2)C1,0,0.3867646,5882 -195637,O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14665085,20022 -195646,COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1,0,0.13810717,20562 -195649,CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1,0,0.48845977,3290 -195656,O=C1CCCN2N=C(SCC(=O)Nc3cccc(Cl)c3)SC2=N1,0,0.19782467,16244 -195675,CC1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.49331543,3192 -195679,Cc1ccc(CNC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.18730193,17053 -195689,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.22656299,14206 -195696,Cc1ccc(S(=O)(=O)Nc2c(O)c3ccccc3oc2=O)cc1,0,0.45776558,3887 -195705,CCc1cccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)c1,0,0.28294927,10411 -195709,CCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O,0,0.2881472,10103 -195756,CN(C)Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N,0,0.3497918,7171 -195757,CN(C)Cc1c(C(=O)N/N=C/c2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N,0,0.6223376,1362 -195758,CC1CCCCC1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1,0,0.18065183,17547 -195766,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(OC)cc2)cc1,0,0.18565223,17179 -195785,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCc1ccccc1,0,0.2786156,10671 -195804,Cc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,0,0.09832535,22706 -195818,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N=C(C)c2cc(Cl)ccc2S3)CC1,0,0.7374435,534 -195821,COc1ccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1OC,0,0.23810984,13356 -195835,CCOCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.045151215,23608 -195871,CCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.19314118,16625 -195872,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.30148473,9413 -195876,CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1,0,0.35191157,7090 -195894,CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Cl)n(C)c(=O)n3C)CC1,0,0.17347914,18082 -195899,CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccc(Br)cc21,0,0.77263975,383 -195938,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(OC)cccc4OC)CC3)cc21,0,0.22230653,14479 -195953,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1OC,0,0.115423895,21925 -195958,COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)o1,0,0.11973357,21688 -195964,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cccc2F)cc1NN1CCCCC1,0,0.27916622,10634 -195995,COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1,0,0.31400493,8791 -195997,CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C(=O)O)cc1,0,0.29214305,9887 -195998,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.35279363,7061 -196009,COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O,1,0.71313995,637 -196027,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O,0,0.29799113,9598 -196034,Cc1sc2ncn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1S(=O)(=O)N1CC(C)CC(C)C1,0,0.15071303,19742 -196038,CC(=O)N1CCc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.18827416,16977 -196043,Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0,0.12141361,21596 -196044,CC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCC(C)CC3)ccc21,0,0.19482565,16489 -196048,COc1cc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)o2)cc(OC)c1OC,0,0.14704745,19998 -196052,COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccs2)o1,0,0.14315669,20234 -196081,COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCCC4)cc3N(C)C2=O)cc1OC,1,0.65248144,1088 -196091,CN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)CN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.20724174,15579 -196104,COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c(OC)c1,0,0.21823387,14805 -196105,O=C(CSc1nc2ccccc2nc1N1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.25521442,12169 -196123,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc(F)cc1,0,0.17538854,17947 -196126,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccc(F)cc1F,0,0.107918456,22316 -196154,O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.11765512,21810 -196179,CCOc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1,0,0.26472723,11545 -196181,CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4ccc(OC)c(OC)c4)c(-c4ccc(OC)c(OC)c4)nc3c2)C1,0,0.37511674,6262 -196193,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)ccc21,0,0.2336474,13691 -196199,Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)c1,0,0.39856428,5483 -196215,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccc(F)cc1)c1ccccc1,0,0.328938,8060 -196216,Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1,0,0.457649,3890 -196223,Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1,0,0.3499374,7162 -196229,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccccc2F)c(C)n(C)c1C,0,0.30877265,9033 -196230,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C)n(C)c1C,0,0.31558672,8698 -196237,O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1,0,0.15602754,19340 -196257,Cc1[nH]nc2nc(SCC(=O)NCCC3=CCCCC3)n(-c3ccc(Br)cc3)c(=N)c12,0,0.19649851,16346 -196269,COc1ccc(-n2nc(C(=O)NCCCN3CCOCC3)c3ccccc3c2=O)c(OC)c1,0,0.23926239,13291 -196292,CCN(c1ccccc1C)S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,0,0.41581997,4987 -196305,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3cccc(OC)c3)CC2)c(C)n(C)c1C,0,0.28335905,10395 -196315,COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)c1,0,0.14045554,20415 -196324,CC1CCCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4C)ccc32)C1,0,0.059861735,23528 -196330,O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.17838542,17719 -196342,Cc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.2671132,11376 -196344,Cc1nn(Cc2noc(C(=O)NCc3ccccn3)n2)c(C)c1Br,0,0.18071356,17540 -196376,CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,1,0.85611266,132 -196386,CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.2826268,10427 -196401,CCOc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,0,0.55009186,2260 -196422,COc1cc(NC(=O)c2sc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3c2C)cc(OC)c1OC,0,0.32911605,8054 -196433,Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCCO4)sc2n1,0,0.4642208,3732 -196442,O=C(NC1CC1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1,0,0.13892122,20523 -196449,Cc1cc2c(cc1S(=O)(=O)CCC(=O)NC1CCC(C)CC1)OCC(=O)N2,0,0.18816087,16987 -196475,Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.19076489,16795 -196480,O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(Cc2ccccc2)C1,0,0.26340595,11642 -196482,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccccc1N1CCOCC1,0,0.26394126,11598 -196487,O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.55552197,2178 -196506,Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4cccc(F)c4)nc(C)c3c2C)cc1,0,0.24800563,12705 -196508,Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCC4=CCCCC4)nc(C)c3c2C)cc1,0,0.18547177,17190 -196536,O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)s2)n[nH]1,0,0.45652324,3922 -196537,Cc1c(C(=O)NC2CCCCC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.4374147,4406 -196553,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CC1,0,0.13888922,20526 -196555,CN(CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1,0,0.23095757,13884 -196574,Cc1nnc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12,0,0.43370655,4515 -196577,COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1,0,0.28142926,10508 -196581,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1,0,0.2047826,15749 -196586,Cc1cccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.28482237,10302 -196604,COc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(C)c3)o2)cc1OC,0,0.36891633,6502 -196611,COc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1,0,0.51374346,2868 -196620,Cc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1,0,0.38666347,5887 -196635,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c(OC)c1,0,0.13608968,20702 -196664,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,0,0.42885116,4642 -196674,COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1,0,0.14406298,20180 -196685,CC1CC(C)CN(CCCNC(=O)c2ccc3c(c2)ncn3C2CCCC2)C1,0,0.22618587,14232 -196701,CCc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1,0,0.3314949,7949 -196714,CCC(C(=O)NC1CCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.45314974,3998 -196736,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1,0,0.058412384,23543 -196758,CC(C)OCCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.09559683,22803 -196759,Cc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.26377067,11613 -196765,CCC(C)NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.13874033,20530 -196773,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,0,0.20196384,15958 -196780,CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1,0,0.12424734,21437 -196807,COc1cccc(NC(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1,0,0.28686,10175 -196817,Cc1nn(CC(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.33544797,7772 -196830,CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)C1,0,0.16078667,18975 -196833,CCOCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.079067454,23258 -196835,CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.048081167,23598 -196847,Cc1nc2nc(SCC(=O)NCCCN3CCCC(C)C3)nn2c(C)c1Cc1ccccc1Cl,0,0.2549037,12186 -196859,Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1,0,0.6175586,1415 -196871,CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(C)cc3)ccc2c1=O,0,0.2551629,12174 -196874,CCOc1ccccc1CNC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.22446676,14345 -196883,O=C(Cn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1,0,0.2113384,15299 -196889,O=C(CSc1ncccc1C(=O)O)NC1CCCCC1,0,0.06341621,23491 -196919,Cc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.13807102,20566 -196926,CCc1ccc(NC(=O)C(CC)Sc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.099675745,22652 -196927,CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(=O)O)cc1,0,0.10324836,22521 -196942,COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N4CCCCC4)cc3nc2s1,0,0.396976,5537 -196949,CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3c(C(=O)O)c2C1,0,0.13658336,20662 -196951,Cc1cc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3n[nH]c(C)c3c2=N)ccc1Cl,1,0.35983348,6806 -196953,Cc1cc(NC(=O)CSc2nc(Cc3ccc(O)cc3)c(C)[nH]2)no1,0,0.16329266,18794 -196966,COc1cccc(CNC(=O)c2ccc(Cl)c(NC3=NC4CS(=O)(=O)CC4S3)c2)c1,0,0.22709653,14175 -196978,COc1ccccc1CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1,0,0.12699245,21284 -197000,Cc1ccccc1-n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,0,0.28753033,10134 -197010,COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)cc(OC)c2)c1,0,0.4402171,4328 -197015,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)nc3C)CC2)cc1,0,0.20363168,15835 -197017,COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1,0,0.21758838,14861 -197027,CCCN1CCN(C(=O)c2c(Cl)cnn2C)CC1,0,0.2362977,13487 -197049,CC(C)(CC(=O)OCC(=O)Nc1ccccc1F)CC1=NS(=O)(=O)c2ccccc2N1,0,0.186231,17132 -197055,COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1,0,0.31416547,8778 -197097,Cc1ccccc1COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.2377673,13378 -197103,COc1ccc(Cl)cc1NC(=O)COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,0,0.23066452,13903 -197105,CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=NC5CS(=O)(=O)CC5S4)c3)CC2)cc1,0,0.27268797,11015 -197119,Cc1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c(C)c1,0,0.25425738,12248 -197136,COc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1,0,0.67021465,924 -197140,COc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1,0,0.41364068,5053 -197153,COc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC,0,0.33885458,7629 -197154,COC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1,0,0.2117346,15271 -197161,CC(C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23,0,0.2436407,13010 -197164,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.18441142,17267 -197175,Cc1nc(-c2cccc(NC(=O)C(C)Oc3ccccc3)c2)cs1,0,0.28007373,10593 -197191,Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.18795675,16996 -197200,Cc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1C,0,0.117289566,21833 -197219,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1Cl,0,0.23031454,13930 -197223,CCOC(=O)C1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.17178604,18185 -197238,O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(Cl)c1,0,0.16109736,18955 -197242,O=C(CN1CCOCC1)NCCNS(=O)(=O)c1ccccc1,0,0.1523455,19617 -197244,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1,0,0.2959841,9700 -197249,CCC(C)NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1,0,0.13373624,20870 -197275,Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.1778909,17755 -197279,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCC1,0,0.18187404,17447 -197284,O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,0,0.10703208,22355 -197300,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1,0,0.1388912,20525 -197310,COc1ccc(OC)c(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1,0,0.17301366,18116 -197319,CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.16806623,18443 -197322,CCN1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1,0,0.34312227,7442 -197324,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21,0,0.2705679,11170 -197330,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C)cc1,0,0.3941835,5640 -197332,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,0,0.20051663,16063 -197345,Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc3C2=O)no1,0,0.32845697,8086 -197355,Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nccs2)n1,0,0.32480124,8265 -197367,O=C(COc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1,0,0.25793645,11991 -197380,O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.17627066,17883 -197403,Cc1ccccc1C(=O)NN1CC(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O,0,0.231094,13871 -197425,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.15451752,19459 -197435,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCCC1,0,0.12408881,21448 -197439,Cc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1,0,0.28474343,10310 -197465,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,0,0.43919602,4364 -197473,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.4705099,3591 -197474,C1CC2OC2CC1C1CO1,0,0.25304252,12330 -197476,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.400963,5412 -197479,CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@]12C,0,0.400963,5413 -197487,C[C@]12C(=O)N(c3ccccc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1,0,0.6130928,1451 -197493,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C,0,0.3614113,6746 -197547,COc1ccc(Cc2nc3ccc(C(=O)N4CCCCC4CCO)cc3o2)cc1,0,0.38389134,5969 -197551,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1,0,0.3480607,7260 -197553,COc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)ccc1F,0,0.3797379,6095 -197556,COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.17256637,18138 -197564,O=C(NCc1cccc(OC(F)(F)F)c1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.1562795,19326 -197565,COc1cccc(CN2CC(C(=O)N(C)Cc3ccc(C)cc3)CCC2=O)c1,0,0.16355409,18770 -197600,COc1ccc(C(=O)NCCCn2cccn2)cc1OC1CCN(C(C)=O)CC1,0,0.11973218,21689 -197624,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)o1,0,0.34145427,7523 -197645,CN(Cc1cccc(Cl)c1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.11498684,21955 -197656,COC(=O)C1CCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)CC1,0,0.44106945,4308 -197660,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,0,0.24903378,12629 -197675,Cc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1,0,0.33846274,7642 -197689,Cc1cc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)cc(C)c1Cl,0,0.3271455,8154 -197691,COc1cccc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)c1,0,0.23274946,13751 -197694,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(F)cc2)CC1,0,0.22655652,14207 -197702,CCc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1,0,0.29926485,9522 -197727,Cc1ccc2oc(C(=O)N3CCN(Cc4ncccc4C)CC3)c(C)c2c1,0,0.4529307,4005 -197738,O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCC[C@H]1CO,0,0.4431352,4244 -197744,CN(CCC1CCOCC1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.09329241,22874 -197755,CC(C)(C)C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(Cl)cc2F)CC1,0,0.1586977,19119 -197760,CC(C)(C)C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.22955178,13988 -197805,COc1ncccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,0,0.54174155,2405 -197809,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.15807106,19176 -197825,O=C(CSc1ccccn1)N1CCCC(Nc2ccccc2)C1,0,0.15924574,19073 -197836,CS(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCOc3cccnc3)c2)CC1,0,0.19433482,16521 -197839,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccc(OC)o2)C1,0,0.21412462,15121 -197841,CCc1[nH]nc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C,0,0.2278816,14113 -197859,CC1CCN(C2=NN3C(=N)/C(=C\c4ccc(OC(=O)c5ccco5)cc4)C(=O)N=C3S2)CC1,0,0.25743547,12026 -197861,COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1,0,0.37573996,6233 -197875,O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12,0,0.303531,9296 -197888,CC1CCCCC1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.1847339,17241 -197892,O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1,0,0.20623687,15658 -197902,CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccn3)nnc12,0,0.15930952,19068 -197903,COc1ccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(C)cc5)n4n3)CC2)cc1,0,0.21780944,14847 -197904,COCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21,0,0.102509156,22555 -197908,Cc1nccn1Cc1ccccc1,0,0.3079512,9069 -197915,Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4ccc(Br)cc4)C(=O)N23)c1,0,0.13760103,20600 -197937,Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1,0,0.2569049,12068 -197943,COc1ccc(N2C(=O)N3[C@H](c4cccc(C)c4)[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.12784995,21222 -197949,CCCN1CCN(C(=O)Cn2nc(CC)n3c(cc4sccc43)c2=O)CC1,0,0.09228448,22904 -197976,CCN1CCN(CCCNC(=O)C2CCCN(c3nc4c(C)cc(C)cc4s3)C2)CC1,0,0.27760056,10727 -197978,COc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.30679497,9125 -197983,CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4CCCCC4)C3)sc2c1,0,0.4077114,5218 -197992,COC(=O)C1(Cc2cc(-c3ccc(Cl)cc3)no2)CCN(C(=O)OC(C)(C)C)CC1,0,0.17260362,18135 -198004,COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.12953351,21127 -198012,O=C1CCC(C(=O)N2CCSCC2)CN1CCc1ccccc1,0,0.1374679,20607 -198016,Cc1cccc2[nH]c(CN(C)C(=O)C3CCC(=O)N(C4CC4)C3)nc12,0,0.24431679,12965 -198022,CC(C)(CNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1)N1CCOCC1,0,0.09372382,22858 -198039,O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccccc2)C1,0,0.11488818,21960 -198044,COC(=O)c1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1,0,0.21110052,15317 -198059,C#CCN(C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1)C1CCCCC1,0,0.1767229,17853 -198070,COc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1,0,0.20261423,15903 -198082,COc1cc(C(=O)N2CCSCC2)ccc1OC1CCN(C(C)=O)CC1,0,0.12640437,21309 -198094,Cc1c(C(=O)N(Cc2nccn2C)C(C)C)oc2c(F)cccc12,0,0.34056002,7562 -198121,COc1ccc(N2CCN(C3CCCN(C(=O)c4cccc(C)n4)C3)CC2)cc1,0,0.1842743,17276 -198147,CC1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.40445706,5312 -198163,COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1,0,0.33462024,7810 -198174,CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,0,0.3822544,6026 -198175,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.34920675,7206 -198223,CCC1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1,0,0.10707231,22353 -198229,C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.26441443,11568 -198241,COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C(C)=O)s3)CC2)c1,0,0.26498252,11526 -198246,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccc(C)cc2)CC1,0,0.14058734,20400 -198248,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCOC3)c2)CC1,0,0.108887106,22277 -198257,Cc1ccc(NC2CCCN(C(=O)CN3C(=O)CSC3=O)C2)cc1C,0,0.12751262,21245 -198260,CN(CCc1cn[nH]c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.122232765,21548 -198269,COc1cccc(OCc2cc(C(=O)N(C)CCOc3ccc(C)cc3)no2)c1,0,0.3861355,5907 -198287,CCc1cc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)on1,0,0.10398763,22486 -198293,O=C(NCCc1ccccc1Cl)C1CCC(=O)N(C2CCCCCC2)C1,0,0.11163743,22156 -198298,COCCc1nc2ccc(C(=O)N3CCCCC3COC)cc2o1,0,0.3086795,9037 -198299,CC(C)N(Cc1nccn1C)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.3474098,7289 -198322,COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1F,0,0.14952296,19828 -198334,CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccoc1C,0,0.27130565,11114 -198340,COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCCc3ccccc3)C2)cc1,0,0.14517705,20111 -198377,COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2)CC1,0,0.15243302,19612 -198378,COc1cccc(CN2CC(C(=O)NCCn3cccn3)CCC2=O)c1,0,0.095072575,22816 -198379,Cc1ccc2c(C)c(C(=O)NCCN3CCCC(O)C3)oc2c1C,0,0.34219518,7484 -198388,COc1cccc(CN2CC(C(=O)N3CCCCCC3)CCC2=O)c1,0,0.11303971,22066 -198391,O=C(c1ccc(-n2ccnc2)cc1)N1CCCC(CO)(Cc2cccc(Cl)c2)C1,0,0.23779649,13375 -198408,COCCN1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.07708832,23306 -198415,O=C(CCc1ccccc1Cl)NC1CCCN(c2ccc(C(F)(F)F)cn2)C1,0,0.24993987,12573 -198420,Cc1n[nH]c(C)c1CCNC(=O)C1CCC(=O)N(Cc2ccccc2F)C1,0,0.12301556,21506 -198440,O=C1CCC(C(=O)N2CCSCC2)CN1Cc1ccc(Cl)cc1,0,0.18775135,17011 -198453,Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.16457582,18697 -198457,Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)no1,0,0.18277515,17368 -198474,CN(CCc1cnn(C)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.1192839,21714 -198505,COc1ccccc1NC(=O)CSCc1cc(=O)n2ccsc2n1,0,0.13704751,20637 -198507,CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc21,0,0.33778048,7672 -198546,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCCC3)ccc21,0,0.31506515,8723 -198561,COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1,0,0.5105049,2918 -198572,Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2cccc(F)c2)c(C)n1C,0,0.2547877,12195 -198578,Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(F)cc2)c1C(=O)N1CCCCC1,0,0.2855157,10251 -198600,CCN(c1ccc(OC)cc1)S(=O)(=O)c1csc(C(=O)N2CCCC2)c1,0,0.22534737,14292 -198636,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1,0,0.37773523,6163 -198645,COc1cccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)c1,0,0.27047792,11174 -198648,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)cc1,0,0.25150746,12438 -198656,CCCN1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1,0,0.1973704,16294 -198674,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1,0,0.35377172,7024 -198677,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,0,0.1575778,19209 -198680,CCCN(c1ccccc1F)S(=O)(=O)c1c[nH]c(C(=O)OC)c1,0,0.24856915,12662 -198693,O=C(CSCc1cc(=O)n2nc(C3CC3)sc2n1)Nc1ccc(F)cc1,0,0.07182923,23401 -198705,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C)n(C)c3C)CC2)cc1,0,0.20195,15960 -198708,Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)o1,0,0.32088855,8442 -198711,Cc1cccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCC4)c(C)n(C)c3C)CC2)c1C,0,0.31105074,8913 -198724,Cc1ccccc1-n1ccnc1SCC(=O)NC1CCCC1,0,0.1805473,17556 -198737,COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)cn1C,0,0.14237088,20282 -198766,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)Nc1ccc(F)cc1,0,0.1719032,18176 -198767,Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F,0,0.2501172,12554 -198771,Cc1ccn(CCC(=O)Nc2ccc(-c3ccno3)cc2)n1,0,0.39891312,5476 -198781,Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12,0,0.45106217,4060 -198790,Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C(=O)N1CCCC1,0,0.31032133,8952 -198797,NS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1,0,0.5179669,2796 -198810,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)ccc21,0,0.22862963,14051 -198815,Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(Br)c1,0,0.456725,3918 -198820,CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1,1,0.73067725,564 -198822,CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(C)cc3C)cc21,0,0.15511999,19412 -198825,COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(F)cc1)C2,0,0.17476644,17996 -198832,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccco3)c2)on1,0,0.40083748,5416 -198843,Cn1cnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1,0,0.16207328,18891 -198851,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.21534753,15028 -198858,CC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1,0,0.048808135,23591 -198861,Cc1cc(C)n(CCC(=O)N2c3ccccc3CC2C)n1,0,0.2248684,14318 -198884,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)ccc21,0,0.22776468,14125 -198892,COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.25453755,12219 -198899,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCc3cccc(Br)c3)c2)on1,0,0.45529142,3945 -198901,Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NCc3ccco3)c2n1,0,0.380962,6060 -198911,CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cc2NC1=O,0,0.10327896,22519 -198930,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccc(F)cc1,0,0.1870238,17071 -198965,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)CC1,0,0.12762748,21239 -198970,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1,0,0.2194045,14711 -198984,COc1cc(NS(=O)(=O)c2cn(C)cn2)cc(OC)c1,0,0.26303646,11668 -198989,CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1,0,0.18580198,17161 -198993,CCOc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)cc1,0,0.23192167,13804 -199002,COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C(C)C)CC2)cc1,0,0.5110679,2908 -199020,COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0,0.25353318,12299 -199028,Cc1cccc(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)c1C,0,0.46514606,3719 -199029,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C,0,0.20958607,15420 -199064,COc1ccc(OC)c(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1,0,0.12462129,21420 -199077,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NC1CCCCC1,0,0.12535696,21378 -199113,Cc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1C,0,0.217123,14885 -199125,Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.32025674,8476 -199129,CCCNc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)oc2ccccc12,0,0.42819425,4665 -199132,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCCC4)ncn3n2)cc1,0,0.20549624,15702 -199136,COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1,0,0.13866638,20533 -199137,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccccc2)C1,0,0.15545982,19387 -199138,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(C(C)(C)C)cs2)cc1,0,0.29799962,9596 -199142,COc1ccc(OC)c(S(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.26290435,11676 -199144,Cc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1,0,0.22759333,14143 -199155,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1,0,0.26729274,11365 -199162,O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1,0,0.11239878,22112 -199175,CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C#N)cc3)cn2)CC1,0,0.109254524,22258 -199185,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1N(C)C,0,0.20223781,15932 -199191,N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.11362953,22034 -199201,COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1Cl,0,0.22641864,14219 -199204,CCCNc1c(NS(=O)(=O)c2cccc(C#N)c2)c(=O)oc2ccccc12,0,0.31708193,8622 -199208,O=c1ccc(-c2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1,0,0.26779178,11335 -199223,Cc1ccccc1NC(=O)CSCc1cc(=O)n2ccsc2n1,0,0.08888009,23000 -199224,CCCc1nn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3)nc2s1,0,0.08473565,23118 -199231,COc1cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc(OC)c1OC,0,0.14785278,19942 -199261,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1,0,0.1052719,22432 -199265,O=C(COc1ccccc1Cl)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13297196,20925 -199278,CCN1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)[C@@H](C)C1=O,0,0.16844699,18424 -199281,CCc1noc(C)c1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.19104102,16768 -199283,C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.18741141,17048 -199285,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.14237183,20281 -199291,CCc1nc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)no1,0,0.13672158,20653 -199296,CSc1cccc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1,0,0.21557926,15015 -199302,COCC(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1,0,0.18029454,17572 -199303,Cc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1C,0,0.33232185,7923 -199305,O=C(CCc1ccccc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.11832334,21769 -199321,COc1ccccc1CN1CC(C(=O)NCc2cccc(Cl)c2)CCC1=O,0,0.1441555,20172 -199326,CC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)O1,0,0.27045467,11177 -199330,O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCC(Oc2cccc(F)c2)CC1,0,0.13730553,20621 -199335,CC(=O)c1ccc(OCC(=O)NC2CCCN(Cc3ccccc3F)C2)cc1,0,0.22058553,14610 -199348,COCCC(=O)N1CCC(Oc2ccc(C(=O)N(C)Cc3cc(C)no3)cc2)CC1,0,0.09487747,22824 -199352,Cc1ccn2cc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)nc2c1,0,0.19204673,16702 -199367,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)c1,0,0.1188197,21740 -199372,COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1,0,0.21445794,15097 -199415,CC(C)c1ccc(NC2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1,0,0.12433475,21432 -199421,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)n1,0,0.102274016,22561 -199424,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCCn2cncn2)c1,0,0.1941866,16531 -199436,CCN1CCN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)CC1,0,0.08961557,22982 -199449,COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O,0,0.35987517,6804 -199467,COc1ccc(CCN2CC(C(=O)N(C)CCOc3ccccc3)CCC2=O)cc1,0,0.1519993,19648 -199474,Cc1cccc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)c1,0,0.1188197,21741 -199482,Cc1cccc(C)c1OCc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)no1,0,0.525291,2680 -199489,COC1CCN(C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)CC1,0,0.36094308,6765 -199490,COc1ccc(C(=O)C2CCCN(C(=O)/C=C/c3cnc[nH]3)C2)c(C)c1,0,0.33300927,7892 -199495,O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1,0,0.23070812,13897 -199498,CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.23165783,13830 -199505,CC(=O)c1cccc(OCc2cc(C(=O)N3CCC(N4CCCCC4)CC3)no2)c1,0,0.19615258,16381 -199508,CCc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1,0,0.32473382,8270 -199510,Cc1nc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)sc1C,0,0.19149737,16735 -199512,CC(C)c1nc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cs1,0,0.14543378,20093 -199514,COc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1,0,0.11247024,22101 -199516,O=C(c1cc2cc(F)ccc2[nH]1)N(Cc1cccnc1)CC1CCCN(C2CCCCC2)C1,0,0.21390285,15131 -199523,CN(CCc1ccccc1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.35405213,7013 -199529,COC(=O)C1CCCCN1C(=O)c1ccc2oc(C(C)C)nc2c1,0,0.18752287,17038 -199536,CCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.20216882,15939 -199539,Cc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1,0,0.10509213,22439 -199561,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)cc1,0,0.2812237,10522 -199567,O=C(NCc1cccc(Cl)c1)c1ccc2nc(N3CCOCC3)sc2c1,0,0.43233508,4558 -199585,COc1cccc(NC(=O)CN2C(=O)CSc3nc(C)cc(C)c32)c1,0,0.26746553,11355 -199590,CC1CC(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2S1(=O)=O,0,0.12259487,21525 -199594,CCOC(=O)CC1(NC(=O)c2cc(COc3c(F)cccc3F)on2)CCCCC1,0,0.30647936,9145 -199615,COc1ccc(CCNC(=O)CSc2nc3ncccc3[nH]2)c(OC)c1,0,0.12497985,21400 -199619,CCc1cccc(C)c1NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.58491695,1800 -199621,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1,0,0.1044964,22463 -199641,CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)c3cccnc3)CC2)cc1,0,0.24832873,12683 -199707,Cc1nnsc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.12632523,21312 -199717,Cc1ccc(-c2nc(CN3CCCC(C(=O)N4CCOCC4)C3)c(C)o2)cc1,0,0.14555246,20082 -199732,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)CC(C)C2)s1,0,0.2738638,10941 -199733,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1,0,0.19523495,16447 -199736,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.19537015,16441 -199762,CC(C)CN1CCNC(=O)C1CC(=O)N1CCN(C2CCCCC2)C(=O)C1,0,0.08659572,23071 -199770,O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCOc1cccnc1,0,0.16706143,18522 -199776,CCOC(=O)N1CCC(NC(=O)c2oc3c(C)c(C)ccc3c2C)CC1,0,0.2694802,11238 -199781,COc1cc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc(OC)c1OC,0,0.5191245,2772 -199794,C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cc1,0,0.2222714,14480 -199795,CC(C)CC(=O)C1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1,0,0.2896139,10016 -199804,CSc1ccccc1OCc1cc(C(=O)NCC(C)(C)N2CCOCC2)no1,0,0.17771262,17769 -199806,COc1ccc(OCC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)cc1,0,0.22091669,14578 -199831,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1,0,0.303026,9327 -199840,Cc1cccc2c1cnn2C(=O)CCC(=O)N1CC(C)CC(C)C1,0,0.08389095,23143 -199850,CCN1CCN(C(=O)c2cc(COc3c(C)cccc3C)on2)CC1,0,0.26218438,11723 -199856,NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12,0,0.10774845,22325 -199861,Cc1cccc2c1cnn2C(=O)CCC(=O)NCc1ccc(F)cc1,0,0.14988211,19802 -199864,CCc1nn(CCCC(=O)NCc2ccccc2C)c(=O)c2cc3occc3n12,0,0.12647973,21307 -199874,CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4C(C)CCCC4C)CC3)s2)cc1,0,0.30249622,9362 -199880,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccn2)CC1,0,0.19688946,16317 -199893,CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12,0,0.11597495,21901 -199896,CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)CC1,0,0.07290082,23378 -199912,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1,0,0.20214564,15941 -199914,CCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCOCC2)c2ccccc21,0,0.17676991,17849 -199915,CN(C1CCCCC1)C(CNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.32847103,8084 -199918,COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1,0,0.32761952,8132 -199925,COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.1808277,17532 -199932,CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCOCC2)c2ccccc21,0,0.2897934,10002 -199941,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCn2ccnc2)c2ccccc21,0,0.29290062,9849 -199949,Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.3272499,8147 -199953,CN(C1CCCCC1)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.2737204,10946 -199963,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21,0,0.16380782,18747 -199990,COc1ccc(CCN(C)C2CCCN(C(=O)c3ccnn3C)C2)cc1OC,0,0.20658071,15634 -199993,COc1ccccc1/C=C/CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1,0,0.2827544,10421 -199997,C[C@@H]1CN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C[C@H](C)O1,0,0.11393357,22011 -200009,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccccn3)CC2)cc1,0,0.2210434,14570 -200023,Cc1c2cnn(CC(=O)NCCCN3CCCCC3C)c(=O)c2c(C)n1Cc1ccccc1,0,0.15023401,19779 -200026,O=C(CCCn1ncn2c(cc3occc32)c1=O)NCc1ccccc1F,0,0.14873348,19881 -200042,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCN(C(=O)c2ccco2)CC1,0,0.17041573,18289 -200132,CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21,0,0.31555247,8703 -200133,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccccc2F)CC1,0,0.35311943,7050 -200134,COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1,0,0.1937302,16568 -200138,COc1ccccc1CN1CC(C(=O)NCc2nccn2C)CCC1=O,0,0.11664056,21866 -200150,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCCN1CCOCC1,0,0.14527848,20106 -200165,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Br)c4)C3)sc2n1,0,0.19858432,16193 -200171,Cc1nn(C(C)C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3occc3n12,0,0.1624773,18852 -200173,CCc1nn(C(C)C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3occc3n12,0,0.13850494,20540 -200185,COc1ccccc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.17086048,18241 -200189,CC1CCCCN1CCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.11530219,21936 -200203,CCOC(=O)C1CCN(C(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1,0,0.12562898,21364 -200209,CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)sc2n1,0,0.0974168,22737 -200214,CCCc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(C)o4)CC3)sc2n1,0,0.14153774,20337 -200228,Cc1ccc2cc(CN(c3ccccc3C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1,1,0.64972115,1113 -200235,COc1ccc(OCC(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)cc1,0,0.2286816,14048 -200240,CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1,1,0.7007205,714 -200245,COC(=O)c1cc(S(=O)(=O)NCc2ccc(F)cc2)cn1C,0,0.16326942,18795 -200246,Nc1ncc(Br)cc1S(=O)(=O)Nc1ccccc1F,0,0.30005696,9481 -200260,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2[nH]1,0,0.30148202,9414 -200263,O=C1COc2ccc(S(=O)(=O)N3CCCCC3)cc2N1,0,0.19926655,16138 -200272,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1,0,0.3624502,6712 -200277,CCC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)cn1C,0,0.25041717,12524 -200278,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1,0,0.26719835,11373 -200289,Cc1cnc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)[nH]1,0,0.33439663,7821 -200290,O=C(C1CCOCC1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13005194,21104 -200315,COc1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.30365196,9292 -200336,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.20547646,15704 -200338,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1,1,0.7000971,722 -200339,O=S(=O)(NC1CCCCC1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,0,0.24402148,12980 -200341,COc1cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc(OC)c1OC,0,0.26978186,11223 -200345,COc1ccccc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,0,0.2899363,9991 -200364,Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1,0,0.112514265,22100 -200366,O=C(NC1Cc2ccccc2C1)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.46788222,3653 -200374,COCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.12119854,21613 -200377,CC(=O)N[C@@H](C)C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1,0,0.1275144,21244 -200380,CCN(Cc1cnn(C)c1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1,0,0.3401114,7579 -200395,COc1cc2c(cc1OC)CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1)CC2,0,0.40010074,5439 -200402,Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1,0,0.23248501,13772 -200410,COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)cc4)ncn3n2)cc1,0,0.35683855,6910 -200438,CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21,0,0.2694238,11241 -200439,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.26373887,11618 -200445,C=CCOc1ccccc1CN1CCC(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CC1,0,0.37533715,6253 -200474,CCOC(=O)c1c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c(C)n(C)c1C,0,0.16028109,19007 -200483,COc1cc(CCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4OC)CC3)oc3ccccc23)on1,0,0.33598426,7748 -200490,O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccccc1Cl,0,0.32342649,8331 -200496,COc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OC)c1OC,0,0.46070024,3823 -200504,COc1ccc(-c2noc(N3CCC(C(=O)NCCCN4CCCC(C)C4)CC3)n2)cc1,0,0.11485795,21962 -200507,COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c(OC)c1,0,0.34786913,7268 -200519,COc1ccc(-c2noc(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)n2)cc1,0,0.19688167,16318 -200528,CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C1CCC(=O)N(C2CC2)C1,0,0.25370374,12287 -200532,CN(C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)COc1ccccc1,0,0.2159396,14991 -200543,CCOC(=O)c1c(S(=O)(=O)N2CCCCCC2)c(C)n(C)c1C,0,0.24542785,12876 -200551,CCOC(=O)c1c(S(=O)(=O)N2CCc3ccccc32)c(C)n(C)c1C,0,0.3695721,6475 -200556,CCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n(C)c1C,0,0.28932756,10025 -200558,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCOCC1)CC(C)O2,0,0.112400904,22110 -200564,CCOCCCN(C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1,0,0.21435368,15104 -200567,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC3(CC1)OCCO3)CC(C)O2,0,0.15061316,19750 -200584,COc1ccc(-c2noc(N3CCC(C(=O)Nc4cc(OC)ccc4OC)CC3)n2)cc1,0,0.27513224,10861 -200587,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2,0,0.4446989,4212 -200589,COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.13099943,21058 -200594,Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)CC2)c1C,1,0.2567796,12077 -200606,COc1ccc(-n2ncc(C(=O)NC3CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1,0,0.24123354,13165 -200612,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CC3)cnn2-c2ccccc2)CC1,0,0.17943959,17629 -200622,COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl,0,0.38100526,6056 -200628,CCCCOc1ccc(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.32044038,8463 -200644,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3C)CC2)cc1,0,0.17671087,17855 -200653,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(Cl)cc1,0,0.18613286,17138 -200669,COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0,0.22966108,13980 -200698,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12,0,0.26803166,11321 -200705,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccccc2Cl)CC1,0,0.18062487,17549 -200710,CCOc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.22176553,14510 -200742,Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1Cl,0,0.24598944,12843 -200749,CCc1ccccc1NC(=O)CCC(=O)N1CCSc2ccccc21,0,0.12526576,21385 -200758,CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1,0,0.25771737,12010 -200767,Cc1nnc(SCC(=O)NC2CCCCCC2)n1C(C)C,0,0.088993005,22997 -200769,Cc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)c(C)c1,0,0.22931348,14003 -200774,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2cccc(Cl)c2)CC1,0,0.24114516,13174 -200775,Cc1ccccc1C(=O)Nc1c(C(=O)N(CCN(C)C)Cc2ccco2)oc2ccccc12,0,0.40301913,5346 -200778,COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)c1N,0,0.321051,8434 -200779,O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CCNCC2)CC1,0,0.18913953,16916 -200792,O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2N1,0,0.24267815,13070 -200798,COc1cc(CN(CC2CCCO2)C(=O)c2cccs2)cc(OC)c1OC,0,0.27762243,10722 -200827,CCN(CC)C1CCN(C(=O)c2cc(COc3ccccc3SC)on2)C1,0,0.14534794,20100 -200838,CC(C)Oc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1,0,0.124612555,21421 -200846,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1,0,0.39029285,5766 -200847,O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)Cc2ccccc2Cl)o1,0,0.18239838,17403 -200857,Cc1cc(C)c(S(=O)(=O)NCc2cn3ccccc3n2)c(C)c1,0,0.35539013,6957 -200882,CCOc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,0,0.45339817,3992 -200903,Cc1cc(C)c2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1,0,0.4043755,5316 -200914,Cc1ccnc2nc(NC(=O)c3ccco3)nn12,0,0.24309412,13045 -200920,Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2c1,0,0.40330118,5341 -200929,CCn1ccnc1CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1,0,0.10696872,22361 -200939,CCOc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1,0,0.15804681,19179 -200944,COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1,0,0.112897374,22075 -200947,CCOc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.11340573,22046 -200956,CCC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3c(Cl)cc(OC)cc3OC)cc2NC1=O,0,0.19975515,16108 -200958,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(Cl)c1,0,0.15656628,19300 -200959,COc1cccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1,0,0.16041635,18997 -200968,O=C(NCCCN1CCCCC1)c1ccc(CS(=O)c2ccc(F)cc2)o1,0,0.15645914,19310 -200981,O=C(NC1CCCCC1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.20407456,15808 -200989,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1,0,0.3090805,9018 -201008,CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,0,0.12220493,21549 -201027,Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1,0,0.38803956,5835 -201028,Cc1nonc1NC(=O)c1oc2ccccc2c1C,0,0.3810761,6053 -201034,Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1,0,0.4680233,3650 -201047,O=C(c1ccsc1)N1CCCC(Nc2cccc(F)c2)C1,0,0.1315025,21028 -201049,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCN2CCCC2=O)C1,0,0.19812553,16231 -201060,Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)o1,0,0.17431547,18029 -201064,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21,0,0.10950283,22247 -201065,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCCCC1,0,0.070662186,23418 -201076,COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21,0,0.12472752,21417 -201083,COc1ccc(CCNC(=O)c2ccc(CS(=O)Cc3ccc(C)cc3)o2)cc1OC,0,0.35869786,6839 -201106,Cn1nc(C(=O)NCCCN2CCCCC2)c2c1-c1ccccc1SC2,0,0.29131496,9931 -201108,COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3F)s2)cc1,0,0.3042989,9263 -201109,CC(C)c1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1,0,0.117190234,21838 -201130,CCN1CCN(S(=O)(=O)c2c[nH]c(C(=O)OC)c2)CC1,0,0.12391448,21460 -201131,CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1,0,0.32534832,8243 -201153,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1OC,0,0.22368276,14404 -201176,COc1cccc(CNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)c1,0,0.27964517,10614 -201198,CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.17303604,18115 -201200,CCc1ccccc1NC(=O)C1=CC(c2ccc(OC)c(OC)c2)=NS(=O)(=O)N1C,0,0.34011066,7580 -201201,COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1OC,0,0.23644687,13474 -201232,COC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.17907403,17658 -201236,O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.18487482,17225 -201238,COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.18339196,17328 -201293,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4)C3)cc2CC1C,0,0.18875532,16944 -201294,Cc1ccccc1S(=O)Cc1ccc(C(=O)NCCCN2CCCCC2)o1,0,0.3276029,8134 -201296,COc1ccc(CNC(=O)c2ccc(CS(=O)c3ccccc3)o2)cc1,0,0.27018705,11200 -201312,CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCN4CCCCC4C)nc(C)n3n2)cc1,1,0.24200909,13114 -201320,CCOC(=O)N1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(CC)cc4)cc3c2=O)CC1,0,0.25961882,11886 -201333,O=C(CN1C(=O)C(c2ccccc2)Oc2cccnc21)NCc1ccccc1F,0,0.19043812,16825 -201343,CSc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)N3CCOCC3)C2)cc1,0,0.19396584,16550 -201369,O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.11979253,21681 -201378,CN(C(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2)c1cccc(Cl)c1,0,0.53352845,2545 -201381,COc1ccccc1N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)CC1,0,0.42259365,4809 -201390,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0,0.32520813,8252 -201400,NC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.09970566,22648 -201403,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,0,0.33634382,7732 -201408,COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)c1,1,0.41578656,4989 -201418,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CCCCC3)cc21,0,0.17508318,17971 -201423,CC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccccc3)cc21,0,0.45272732,4016 -201425,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.2918053,9903 -201432,CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21,0,0.35592335,6938 -201466,COc1ccc(OC)c(CNC(=O)c2ccc(C)c(NC(=O)C3=C(C)OCCS3)c2)c1,0,0.33751032,7686 -201471,CCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1,0,0.19189171,16709 -201476,COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1,0,0.13640796,20679 -201502,COC(=O)c1ccccc1NC(=O)CCCN1C(=O)C(c2ccccc2)Oc2cccnc21,0,0.19587146,16406 -201512,CCOc1ccccc1N(C)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.26911354,11262 -201517,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCN1CCOCC1)CC(C)O2,0,0.1046074,22459 -201519,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCN1CCOCC1)CCO2,0,0.09970263,22649 -201521,Cc1ccc(C)c(NC(=O)CCC(=O)N2CCOc3ccccc32)c1,0,0.16938694,18359 -201533,CCN1CCN(CCCNC(=O)CCC(=O)N2CC(C)Oc3ccc(C)cc32)CC1,0,0.06795575,23444 -201540,COc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.28903848,10050 -201560,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1,0,0.18020089,17579 -201562,COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1,0,0.22524412,14295 -201572,CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1,0,0.30599132,9167 -201575,COc1cc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)cc(OC)c1OC,0,0.38374314,5977 -201581,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.21380778,15136 -201583,CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21,0,0.35880825,6837 -201586,CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc21,0,0.37918878,6114 -201593,CC1Sc2ccc(S(=O)(=O)NCc3ccccc3)cc2NC1=O,0,0.30100426,9437 -201597,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2,0,0.26147786,11763 -201600,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1,0,0.25410962,12257 -201612,O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCc1ccccc1,0,0.26979992,11219 -201619,CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1,0,0.17032027,18293 -201621,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CC(C)CC(C)C4)CC3)cc2CC1C,0,0.094540276,22833 -201632,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1,0,0.266925,11390 -201634,CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.16913998,18382 -201636,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)N4CCC(C)CC4)C3)cc2CC1C,0,0.16569008,18620 -201641,CC1=C(C(=O)Nc2ccccc2C(=O)N2CCCCC2)SCCO1,0,0.21382149,15134 -201646,CN(Cc1ccccc1)C(=O)CCCn1c(=O)c2cccn2c2cccnc21,0,0.19922724,16141 -201651,CCCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.14892118,19868 -201656,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(F)c1,0,0.12608539,21328 -201664,O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1,0,0.12629,21314 -201666,Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,0,0.39801377,5503 -201667,O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(Br)c1,0,0.15374175,19525 -201668,Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccco4)s3)CC2)cc1,0,0.19325088,16613 -201687,CC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1,0,0.09053739,22955 -201694,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1,0,0.18166736,17454 -201697,CN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)C1CCCCC1,0,0.16483359,18670 -201709,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CCO2,0,0.104116686,22478 -201710,Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCC(C)CC1)CCO2,0,0.10700358,22357 -201714,CC1CC(C)CN(CCCNC(=O)CCC(=O)N2CCOc3ccccc32)C1,0,0.087842,23039 -201717,O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.12188957,21570 -201725,COc1ccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1,0,0.5363271,2502 -201730,CC1CCCC(NS(=O)(=O)c2cc(Br)cnc2N)C1C,0,0.17492707,17983 -201743,CN1C(C(=O)Nc2cccc(O)c2)=CC(c2cccs2)=NS1(=O)=O,0,0.19323568,16616 -201765,Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1,0,0.33952767,7599 -201766,CCC(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.37380156,6310 -201795,COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1,0,0.2704059,11181 -201808,Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1,0,0.117512815,21816 -201821,O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1,0,0.13328174,20904 -201839,CC1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)C1,0,0.06178382,23509 -201840,CC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3C)cc2NC1=O,0,0.16129562,18943 -201870,O=C(Nc1ccccc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,0,0.4488854,4102 -201882,COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2C)cn1C,0,0.19893561,16167 -201886,Cc1ccc(CCNS(=O)(=O)c2cc(Br)cnc2N)cc1,0,0.2860511,10221 -201893,CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2ccco2)=NS1(=O)=O,0,0.30470517,9243 -201905,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1,0,0.287076,10164 -201926,Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2,0,0.3709977,6420 -201964,CCOc1ccc(CNC(=O)CCCC(=O)n2ncc3cc(C)ccc32)cc1,0,0.17463714,18002 -201972,COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1,0,0.424914,4748 -201987,O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1,0,0.31119365,8911 -201992,CC1(C)NC(=O)N(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O,0,0.3355812,7769 -202005,COc1ccc(CCC(C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1,0,0.16592483,18603 -202022,COc1ccc(-c2nnnn2C)cc1S(=O)(=O)Nc1ccc(C)cc1C,0,0.4868473,3311 -202023,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1OC,0,0.18872166,16946 -202041,COc1ccc(NC(=O)CCC(=O)N2CCOCC2)c([N+](=O)[O-])c1,0,0.11432335,21981 -202042,COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.32923222,8050 -202054,O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)cc1,0,0.07516344,23335 -202116,Cc1nn(C)c(C)c1CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,0,0.14209333,20302 -202125,COc1ccc(CCN2CC(C(=O)N3CCCCCC3)CCC2=O)cc1,0,0.11244437,22107 -202132,O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCCCN1Cc1ccc(CO)o1,0,0.49699503,3131 -202169,O=C1CCCN1CCCN1CC(C(=O)N(CCO)Cc2ccccc2)CCC1=O,0,0.13212821,20978 -202176,COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,0,0.34459242,7399 -202178,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1Cl,0,0.26655772,11414 -202186,COc1ccc(OC)c(NC(=O)NNC(=O)COc2ccc(-c3ccccc3)cc2)c1,0,0.39013803,5770 -202193,COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C,0,0.28137848,10511 -202223,O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.28007403,10592 -202225,O=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,0,0.14397617,20182 -202226,Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4C)CC3C)no2)c1,0,0.49598688,3144 -202230,O=C(c1cccc(OC2CCN(Cc3ccc(F)cc3)CC2)c1)N1CCCC1,0,0.1603209,19004 -202248,CCN1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.13631609,20685 -202257,O=C(NCc1ccco1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.15448445,19462 -202280,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,0,0.10591037,22401 -202282,COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1,0,0.26965475,11229 -202286,O=C(c1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1)c1cccc(F)c1,0,0.306997,9112 -202303,CC1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1,0,0.13321146,20908 -202311,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.05917473,23537 -202321,CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,0,0.17991264,17599 -202347,CC1Cc2cc(S(=O)(=O)N3CCCCC3C)ccc2N1C(=O)C1CCC1,0,0.21975073,14686 -202350,CC(=O)c1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.2646399,11552 -202352,CC1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1,0,0.18048492,17562 -202355,O=C(NCc1ccco1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.25871292,11943 -202357,COc1ccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c(OC)c1,0,0.25752085,12021 -202372,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,0,0.30592918,9170 -202380,COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1,1,0.5029134,3025 -202397,COc1ccc(N2CCN(C(=O)CC(C)S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.2715523,11090 -202402,CC(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.15454166,19457 -202403,Cc1ccc(N(C)C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.35719326,6894 -202412,COc1ccc(CCNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.11789606,21797 -202425,O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1,0,0.11983408,21677 -202428,Cc1ccc2c(c1)N(CC(=O)NCCCN1C(C)CCCC1C)C(=O)c1cccnc1O2,0,0.19142897,16740 -202434,CCCCCn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.15863113,19130 -202453,C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,0,0.33114696,7968 -202462,CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C,0,0.48684895,3310 -202466,COc1cc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc(OC)c1OC,0,0.6849768,819 -202472,COc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C)no2)cc1,0,0.46425557,3731 -202473,CC1Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1,0,0.2660564,11449 -202482,CCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1,0,0.28853384,10074 -202485,O=C(NCC1CCCN(C(=O)c2cc(Cl)ccc2F)C1)c1ccc(F)cc1,0,0.18922517,16911 -202488,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1,0,0.19769302,16255 -202497,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1OC,0,0.28022912,10582 -202504,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c(OC)c1,0,0.23280452,13746 -202514,Cc1ccc2c(c1)N(CC(=O)NCCc1ccc(Cl)cc1)C(=O)c1cccnc1O2,0,0.383042,6002 -202519,CCC(Sc1nc2ncccc2[nH]1)C(=O)N1CCOCC1,0,0.1170361,21848 -202524,CCC(Sc1nc2ncccc2[nH]1)C(=O)NC1CCCC1,0,0.12046622,21653 -202525,Cc1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)c1cccnc1O2,0,0.28674278,10184 -202531,CCN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1,0,0.11281314,22081 -202573,CN(C)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3,0,0.56278217,2078 -202597,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cccc(C(C)=O)c5)n4n3)CC2)c1,0,0.18637408,17118 -202606,CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1,0,0.30258745,9352 -202624,COc1cccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c1OC,0,0.33102155,7973 -202625,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)nc1,0,0.3715248,6402 -202649,CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12,0,0.12226629,21545 -202650,COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12,0,0.14354745,20208 -202670,CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(F)cc4)n3n2)CC1,0,0.18241557,17400 -202710,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCC1CCN(Cc2ccc(F)cc2)CC1,0,0.45734963,3897 -202742,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c(C)c1,0,0.19620037,16373 -202746,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cc(C)ccn5)n4n3)CC2)c1,0,0.17422462,18036 -202750,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CCN(C)CC5)n4n3)CC2)c1,0,0.11851116,21758 -202751,COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1,0,0.22654974,14209 -202770,Cc1nnc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)o1,0,0.24947222,12606 -202779,Cc1occc1C(=O)N/N=C/c1ccc[nH]1,0,0.57726467,1895 -202792,CCN(CCn1cccn1)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1,0,0.20206745,15950 -202795,Cc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)o1,0,0.41027257,5144 -202796,Cc1ccc2c(C)c(C(=O)N(C)C(C)c3ccon3)oc2c1C,0,0.49817443,3109 -202798,C#CCN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1,0,0.14020412,20433 -202805,COCCc1nc2ccc(C(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)cc2o1,0,0.3012173,9431 -202833,Cc1ccsc1CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1,0,0.17004968,18312 -202845,CCOc1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1,0,0.27633962,10795 -202877,Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.19408733,16540 -202878,O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(Br)cc1,0,0.119213246,21716 -202894,CC1CN(C(=O)COc2ccc3ccccc3c2Br)CC(C)O1,0,0.17310856,18111 -202898,COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1,0,0.32455602,8275 -202923,OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.2458518,12854 -202928,OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCc3ccccc3O2)O1,0,0.2623796,11713 -202955,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1,0,0.19738661,16292 -202976,CCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1,0,0.35764334,6881 -202977,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C,0,0.16372651,18751 -202981,Cc1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1,0,0.17829323,17727 -202990,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1,0,0.24569663,12863 -203038,CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1,0,0.06693069,23455 -203039,CCc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1,0,0.14976417,19810 -203055,COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.23007403,13950 -203062,COc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,0,0.22041355,14629 -203078,Cc1cc(NC(=O)c2ccc(Cl)cc2)cc(C)c1OCC(=O)N1CCOCC1,0,0.1165114,21874 -203095,Cc1ccc(-c2nnc(COC(=O)c3cc(=O)[nH]c4ccccc34)o2)cc1,0,0.35140845,7110 -203129,COc1cc(CO)ccc1OCC(=O)Nc1cccc2ccccc12,0,0.4254808,4732 -203132,CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCOCC1,0,0.058199238,23544 -203139,O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1,0,0.17015152,18303 -203176,O=C(NC1CCCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.45294517,4004 -203194,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1,0,0.13514012,20772 -203211,CCCCn1c(-c2cccc(C)c2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.5257491,2674 -203221,COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)c1,0,0.14866325,19891 -203224,NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.11408322,22001 -203234,O=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1S2(=O)=O,0,0.17298423,18117 -203238,O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1,0,0.24364133,13009 -203254,COC(=O)c1ccc(OC(=O)c2cnccn2)cc1,0,0.23702297,13428 -203265,Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC(C)C)c2)c(=O)n(-c2ccccc2)n1C,0,0.14108793,20372 -203271,O=C(O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,0,0.10609031,22391 -203295,Cc1ccc(-c2nnc(SCC(=O)N(C)C)nc2-c2ccc(C)cc2)cc1,0,0.2931677,9833 -203300,COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1,0,0.45634377,3925 -203317,Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.48699117,3307 -203323,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)ccc1Cl,0,0.19764832,16264 -203328,Fc1ccc(CNc2ncccn2)cc1,0,0.26425087,11575 -203337,O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1,0,0.63790137,1218 -203340,COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(NC(C)=O)cc4)cc3C2=O)cc1,0,0.35288116,7057 -203342,Cc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.14431128,20159 -203348,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1,0,0.13909525,20507 -203364,CCOc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1,0,0.41403747,5040 -203384,CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)CC(=O)N=C2C=CC=CN21,0,0.19346201,16594 -203388,O=C(NCc1ccccc1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.20664555,15628 -203392,Cc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1,0,0.10279116,22544 -203408,COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O,0,0.32343298,8330 -203427,COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1,0,0.13176687,21014 -203465,Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1,0,0.15512118,19411 -203509,N#Cc1ccc(OCc2ccc(C(=O)O)o2)cc1,0,0.13524833,20764 -203510,CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1,0,0.33304566,7890 -203518,COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21,0,0.3678257,6528 -203530,O=C(N/C(=C\c1ccccc1)C(=O)N1CCOCC1)c1ccco1,0,0.08833659,23020 -203540,O=C(CCCc1nc(-c2ccccc2)no1)NC1CCCC1,0,0.10186284,22575 -203550,CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.21522832,15039 -203557,COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2ccnc2)cc1,0,0.21326336,15176 -203577,CSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C,0,0.1121673,22132 -203582,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,0,0.16277212,18824 -203590,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.25363418,12289 -203603,CCOCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1,0,0.1569684,19259 -203625,Cc1ccccc1N1CC(C(=O)N2CC(C)OC(C)C2)CC1=O,0,0.2036239,15836 -203636,COc1ccc(N(CC(=O)NC(C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.35320723,7043 -203642,CC1CCCC(C)N1C(=O)CSc1nnc(COc2ccc(F)cc2)o1,0,0.1646325,18690 -203655,COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.27286917,10999 -203664,CCOc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1OC,0,0.18977359,16874 -203670,CC(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.16729519,18502 -203672,Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1C,0,0.43719417,4417 -203674,CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)cc1,0,0.4372906,4412 -203713,COCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.15354156,19540 -203723,Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3,0,0.30900064,9025 -203738,CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1,0,0.11540321,21928 -203746,COc1cccc(CN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c1,0,0.35452396,6994 -203751,Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,0,0.17307273,18113 -203756,CCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1,0,0.31040952,8946 -203762,Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(C)n1CC1CCCO1,0,0.15907359,19086 -203765,CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1,0,0.18749121,17041 -203812,CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.25129837,12460 -203817,Cc1cc(NC(=O)C(C)Oc2ccccc2)no1,0,0.1375558,20601 -203820,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1,0,0.1872144,17060 -203844,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(OC)cc1,0,0.22422129,14362 -203864,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1,0,0.13654771,20666 -203870,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,0,0.25502363,12180 -203879,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCOCC2)cc1,0,0.1344098,20829 -203885,O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.13935024,20486 -203890,O=C(NNC(=O)c1cccs1)c1cccnc1,0,0.28154078,10501 -203905,CCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1,0,0.23754136,13394 -203911,COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccs2)cc1,0,0.41637206,4965 -203917,O=C(CNC(=O)c1cccs1)OCc1ccc(Cl)cc1,0,0.10281562,22543 -203918,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1,0,0.44804582,4130 -203924,O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1,0,0.59202516,1709 -203925,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(Cl)cc2)c1,0,0.44006968,4335 -203944,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccco1,0,0.08830528,23023 -203953,O=C(N/C(=C/c1cccnc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.10055544,22618 -203960,Cc1ccc(S(=O)(=O)NCC(=O)N2CCOCCOCCOCCOCC2)cc1,0,0.17842807,17717 -203961,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12,0,0.50389504,3011 -203968,O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.14986591,19803 -203973,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(SC)cc2)cc1,0,0.20468011,15761 -203975,COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)N2CCCC2)cc1OC,0,0.18606496,17143 -203981,Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)c1C,0,0.16447693,18704 -203996,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)o1,0,0.17857276,17706 -204012,COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1,0,0.23806384,13359 -204041,Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccnc2)c1,0,0.25336742,12309 -204043,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,0,0.25245038,12374 -204054,O=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11280677,22083 -204066,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(O)c(OC)c1,0,0.3005147,9458 -204067,COc1ccc(C(=S)N2CCOCC2)cc1OC(=O)c1ccccc1Cl,0,0.3335001,7865 -204090,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1,0,0.2627906,11680 -204092,O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NC1CCCC1,0,0.1141766,21995 -204119,Cc1ccc(S(=O)(=O)NNC(=S)NCC2CCCO2)cc1,0,0.22727418,14167 -204129,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1,0,0.08694525,23061 -204136,O=C(COc1ccccc1)Nc1ccc2oc(=O)ccc2c1,0,0.30410677,9272 -204141,O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccc(F)c1,0,0.2506445,12504 -204149,Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc3ccccc23)n1,0,0.24336956,13024 -204155,Cn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1,0,0.07620749,23322 -204159,COc1cc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)cc(OC)c1OC,0,0.3606164,6775 -204197,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.34431618,7407 -204216,CCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.19872704,16181 -204225,CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1331924,20909 -204230,Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(Cl)c1,0,0.5667404,2025 -204233,Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)Nc1cccc(F)c1,0,0.13646173,20674 -204237,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C,0,0.3340528,7838 -204250,Cc1onc(-c2ccccc2)c1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.62567496,1326 -204260,CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.25733584,12035 -204262,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1,0,0.27039334,11185 -204274,COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.17614706,17893 -204275,CCOCCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc(F)cc1,0,0.20300472,15874 -204281,COC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccn2)cc1,0,0.13452338,20821 -204282,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1,0,0.3553708,6959 -204304,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccccc3F)cc2)n1,0,0.24707365,12766 -204315,CCOc1ccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,0,0.09830761,22707 -204324,CCOc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,0,0.07889585,23263 -204336,CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1,0,0.110807665,22190 -204346,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1,0,0.11363791,22032 -204353,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl,0,0.46860632,3638 -204369,COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1,0,0.5118864,2897 -204397,Cc1cc(C)n(CC(=O)NCCC2=CCCCC2)n1,0,0.07533935,23332 -204401,CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.4229801,4797 -204402,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)o1,0,0.4603408,3833 -204410,CC1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1,0,0.068875074,23434 -204423,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1,0,0.14326458,20227 -204425,O=S(=O)(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1,0,0.6178285,1408 -204426,COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1,0,0.29973313,9494 -204437,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cn2)cc1,0,0.40704006,5235 -204445,CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2=NCCS2)n1C,0,0.14174104,20329 -204452,Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)cc1,0,0.15322487,19555 -204459,CC(NC(=O)c1ccccc1)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.13453922,20817 -204477,COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c(OC)c1,0,0.33348653,7867 -204478,COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(OC)c(OC)c2)cc1,0,0.36563438,6602 -204480,Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCOCCOCCOCC2)cc1,0,0.15563299,19376 -204496,COc1ccccc1N1CCN(C(=O)c2ccco2)CC1,0,0.20291138,15880 -204508,CN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1,0,0.4090208,5184 -204517,Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1,0,0.929121,31 -204519,COc1ccc(OCC(=O)Nc2ccccc2N2CCN(C)CC2)cc1,0,0.27248988,11031 -204524,CCOc1ccc(C(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)cc1,0,0.26362458,11629 -204528,CC(NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,0,0.3479862,7263 -204529,O=C(CN1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1,0,0.31126434,8907 -204538,COCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.118851095,21737 -204539,COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)n2)cc1OC,0,0.17962728,17616 -204548,Cc1ccc(N2CC(C(=O)N3CCC(C(=O)NCCCOC(C)C)CC3)CC2=O)cc1,0,0.087494485,23047 -204558,COc1ccc(NC(=O)CSc2nnnn2C2CCCC2)c(OC)c1,0,0.10884885,22282 -204561,O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(F)c1,0,0.13403894,20852 -204571,Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)c2csnn2)cc1,0,0.11144046,22165 -204579,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.22561258,14271 -204589,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCCC1,0,0.24537702,12877 -204599,Cc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1cccs1,0,0.30971232,8980 -204604,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc(Br)c3)n2)cc1,0,0.56849134,2006 -204607,COc1ccc(OC)c(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1,0,0.19910625,16150 -204630,O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccc(F)cc1,0,0.16943707,18356 -204677,O=C(Nc1ccccc1Cl)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.15687382,19268 -204685,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc1OC,0,0.079213925,23253 -204723,COc1ccc(NC(=O)c2cnc(NS(=O)(=O)c3ccccc3)nc2)cc1,0,0.24310149,13044 -204742,COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.36962622,6473 -204747,Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1,0,0.29837164,9580 -204758,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10322754,22522 -204762,COc1ccc(C(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1,0,0.330661,7988 -204774,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c2nsnc12,0,0.13260421,20949 -204783,O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1,0,0.17532982,17954 -204794,Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1,0,0.15597679,19348 -204800,COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.14103101,20374 -204805,CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.09929358,22664 -204812,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCC2CCCO2)CCCCC1,0,0.12805516,21210 -204817,Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1C,0,0.19611624,16387 -204826,COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23921543,13293 -204829,CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.1388985,20524 -204838,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1,0,0.13187236,21002 -204849,CC(=O)NC(Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.14298157,20243 -204855,COc1ccccc1-c1ocnc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.6739642,897 -204861,CCOCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(OCC)cc3)C2)s1,0,0.14839,19905 -204862,CCOc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1,0,0.26842162,11299 -204902,O=C(N/C(=C\c1ccco1)C(=O)N1CCCC(CO)C1)c1ccccc1,0,0.22509442,14306 -204905,COC(=O)/C=C1\SC(=NC(=O)c2ccc(OC)cc2)NC1=O,0,0.58027714,1856 -204916,O=C(CCc1ccccc1)NNC(=O)COc1ccccc1Cl,0,0.24187204,13124 -204931,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1,0,0.45234418,4024 -204947,O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccco1,0,0.10257044,22553 -204959,Cc1ccccc1NC(=O)NC1(C(=O)N2CCN(C)CC2)CCCCC1,0,0.1257487,21357 -204963,O=C(c1ccco1)N1CCCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1,0,0.15822455,19163 -204971,CC(C)CC(NC(=O)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(C)C)C(=O)N1CCCC1C(N)=O,0,0.07193251,23399 -204980,Cc1ccccc1OCC(=O)NCCNC(=O)c1ccccn1,0,0.1577143,19203 -204982,Nc1nc2ccc(NC(=O)c3ccco3)cc2s1,0,0.29643238,9681 -204988,O=C(COc1ccc(Cl)cc1)NCCCNC(=O)c1ccccn1,0,0.104710594,22454 -204996,Cc1ccc(S(=O)(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.30234668,9375 -205004,CC(=O)Cc1nsc(NC(=O)c2ccc(COc3cccc(C)c3)o2)n1,0,0.32789335,8112 -205005,COc1ccc(NC(=O)CSc2nc3[nH]c(=O)[nH]c(=O)c3s2)cc1OC,0,0.23275486,13750 -205007,O=C(c1ccc(COc2ccccc2Cl)o1)N1CCOCC1,0,0.22301404,14443 -205011,O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0,0.16540617,18636 -205023,Cc1cc(=O)[nH]c(SCC(=O)Nc2nonc2C)n1,0,0.15810707,19173 -205065,CC(Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)C(=O)N1CCCC1,0,0.14993735,19799 -205092,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.13184449,21008 -205096,CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.14857961,19895 -205109,Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1,0,0.1646819,18687 -205114,Cc1ccc(C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(N)=O)C2CCCC2)cc1,0,0.29140362,9924 -205122,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1,0,0.1487069,19886 -205140,COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.10746553,22337 -205142,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCCc1ccccc1,0,0.08930025,22986 -205146,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)ccc1O,0,0.29272243,9856 -205180,CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1,0,0.12821852,21199 -205182,COc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.13830197,20552 -205196,O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1,0,0.07124287,23409 -205201,Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.3559978,6934 -205209,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1)c1ccccc1,0,0.13276161,20940 -205218,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.109572046,22244 -205223,Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1,0,0.18384403,17294 -205226,CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1,0,0.1056974,22409 -205243,O=C(CSc1nnc(C2CC2)n1CC1CCCO1)Nc1ccccc1Cl,0,0.15955286,19049 -205261,CC1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12,0,0.18471694,17242 -205265,COc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1,0,0.44669244,4161 -205278,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1,0,0.11657961,21872 -205279,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1,0,0.12090697,21631 -205291,CCOc1ccccc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.120079115,21672 -205297,COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(C)cc1,0,0.11602535,21899 -205305,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1ccccc1,0,0.26578856,11467 -205316,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)no1,0,0.26152265,11759 -205331,COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)cc1,0,0.24243848,13086 -205335,CC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1,0,0.9392929,20 -205361,COc1ccccc1-n1nnnc1SCC(=O)NC1CCCCC1,0,0.14832155,19910 -205374,COCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.1376042,20599 -205378,O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccnc1,0,0.4192191,4889 -205383,COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.21614954,14976 -205385,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4)c3nc12,1,0.9451879,17 -205403,COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)c1,0,0.098721795,22688 -205427,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2F)c1,0,0.12411213,21445 -205444,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2cccc(F)c2)no1,0,0.08051163,23228 -205455,O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,0,0.13962522,20466 -205461,COc1ccccc1C(=O)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.25948027,11898 -205479,O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1Cl,0,0.1309997,21057 -205485,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10514102,22438 -205488,COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1,0,0.4377601,4399 -205493,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.2732251,10975 -205496,Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.16375397,18748 -205521,Cn1cc(Br)c(C(=O)NNC(=O)Cc2ccc(Cl)cc2)n1,0,0.2588825,11937 -205532,CCC(C)C(NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC,0,0.102953725,22535 -205541,O=C(NCCCn1ccnc1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1,0,0.16593775,18601 -205544,Cc1ccccc1NC(=O)C(=O)NNC(=O)COc1ccc2ccccc2c1,0,0.34593338,7331 -205566,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1,0,0.18128759,17491 -205569,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccncc1,0,0.24517335,12898 -205572,CCCc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)c(Cl)cc12,0,0.16234635,18866 -205577,CCC(C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.16516072,18648 -205599,COc1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c(OC)c1,0,0.39153284,5723 -205600,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)C1,0,0.14774157,19949 -205605,COc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)C(C(=O)NC(C)(C)C)C(C)C)cc1,0,0.12681107,21288 -205614,Cc1cc(C)c(NC(=O)c2cccs2)c(C)c1NC(=O)c1cccs1,0,0.54775643,2298 -205615,CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCC1)C(=O)C(C)(C)O2,0,0.08787434,23036 -205616,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.39588585,5586 -205624,CC(=O)Oc1ccccc1C(=O)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.25854874,11955 -205628,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)cc1,0,0.15597132,19349 -205639,O=C(O)c1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1,0,0.30688727,9120 -205652,CCC1Oc2ccc(C)cc2N(CC(=O)NC2CCCCC2)C1=O,0,0.103418574,22513 -205654,O=C(NC1CCCCC1)C1CCCN1C(=O)Nc1ccccc1,0,0.120229505,21663 -205661,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1,0,0.23180799,13817 -205669,COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccs1,0,0.155813,19358 -205679,COc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.1983573,16216 -205680,CC(C)c1nnc(SCC(=O)NC2CCCC2)n1C,0,0.14305283,20240 -205681,CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)C=C1,0,0.16712797,18517 -205694,CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1C1CC1,0,0.17906247,17659 -205701,CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.17511241,17970 -205703,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)CC2CCCO2)cc1,0,0.17122065,18215 -205721,CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.05306186,23573 -205733,CCOc1ccc(S(=O)(=O)NCc2cccnc2)c2ccccc12,0,0.3830326,6003 -205734,O=S(=O)(NCc1ccccn1)c1ccc2ccccc2c1,0,0.37016585,6447 -205740,COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.19433129,16522 -205748,Cc1cc(C)cc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)c1,0,0.23040582,13925 -205760,COc1ccc(N2CC(C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1,0,0.09923383,22667 -205766,CCc1cc2cccc(C)c2nc1SCC(=O)NC1CCCC1,0,0.345642,7344 -205770,Cc1ccccc1NC(=O)c1ccc2nccnc2c1,0,0.30898425,9027 -205778,COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1,0,0.21657394,14933 -205785,COc1ccccc1C(OC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1,0,0.2306626,13905 -205796,CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N(C)C1CCCCC1,0,0.3149714,8728 -205803,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)cc1,0,0.14208849,20303 -205808,COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C(C)C,0,0.12281517,21516 -205810,COc1ccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)cc1,0,0.13856086,20538 -205819,O=C(NCc1ccccc1)C(c1ccccc1)N(C(=O)c1csnn1)C1CCCC1,0,0.1563486,19320 -205824,COc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,0,0.11830345,21772 -205853,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.19613442,16385 -205867,CC(c1ccccc1)N1CC(C(=O)Nc2nccs2)CC1=O,0,0.21690822,14905 -205870,CCc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,0,0.18727048,17057 -205891,O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc(Cl)cc1,0,0.2910952,9947 -205905,COC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1,0,0.11854293,21757 -205908,CC1(C)Oc2ccc(C(=O)NNC(=O)Nc3ccccc3)cc2NC1=O,0,0.27121714,11123 -205914,O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.17661065,17861 -205920,COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1,0,0.09336726,22871 -205936,COc1ccccc1N(CC(O)CN1C(C)CCCC1C)S(=O)(=O)c1ccccc1,0,0.32330123,8336 -205950,CCN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,0,0.11170891,22155 -205953,Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.12937379,21140 -205954,Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1,0,0.12512375,21393 -205956,Cc1cc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2C)no1,0,0.17482999,17992 -205959,Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)OCO3)n1,0,0.22463876,14329 -205971,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1Cl,0,0.19040404,16828 -205972,CN1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1,0,0.1272029,21270 -205986,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.21998791,14666 -205996,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,0,0.12220268,21551 -206001,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccc(F)cc1,0,0.14247136,20276 -206006,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1,0,0.14255072,20273 -206009,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCC(C)CC1,0,0.106816225,22366 -206031,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccncc1,0,0.18755825,17031 -206048,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,0,0.10987852,22228 -206059,CCOC(=O)c1sc(NC(=O)COc2ccc3c(c2)OCO3)nc1C,0,0.32400414,8304 -206072,COc1ccccc1OCC(=O)NCCCN1CCOCC1,0,0.17559218,17935 -206080,CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)Cc2ccccc2)CC1,0,0.14363244,20200 -206086,COCCSc1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1,0,0.27049068,11173 -206093,Cc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1,0,0.15806742,19177 -206096,COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)CC2)cc1,0,0.1479719,19938 -206102,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccccn1,0,0.2058327,15679 -206115,COc1ccc(Cc2nnc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)s2)cc1,0,0.17622425,17889 -206119,CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.22436008,14351 -206138,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)no1,0,0.11224819,22127 -206146,COC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccc(N3CCOCC3)cc2)c1,0,0.20075606,16044 -206150,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,0,0.12286395,21513 -206182,C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1,0,0.24173659,13133 -206183,Cc1cc(C)cc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.16999975,18315 -206186,CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1,0,0.17944053,17628 -206195,CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(OC)cc1,0,0.17279755,18127 -206205,CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1,0,0.15013662,19788 -206209,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1C,0,0.16605498,18585 -206218,Cc1nnc(SC(C)C(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1=O,0,0.24302906,13049 -206240,O=C(Nc1ccccc1Cl)NC1(C(=O)NCc2ccncc2)CCCCC1,0,0.1504957,19762 -206246,C=CCN(C(=O)c1ccc2snnc2c1)c1ccccc1,0,0.28085542,10547 -206251,CCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OCO3)CC1,0,0.12128325,21608 -206252,Cc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(=O)c1C#N,0,0.3455924,7348 -206257,COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.23713599,13421 -206271,CCCCc1cc(=O)oc2cc(OCC(=O)N3CCOCC3)ccc12,0,0.11566014,21914 -206276,CC(=O)Nc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1,0,0.17317064,18109 -206291,Cc1ccc(NC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1,0,0.20837417,15496 -206297,O=C(NCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccccn1)c1ccc(F)cc1,0,0.22194913,14494 -206301,CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)C)c1ccccc1Cl,0,0.082590446,23183 -206309,O=C(NC(=S)Nc1ccccc1)c1cccs1,0,0.46186563,3798 -206322,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1Cl,0,0.12090439,21632 -206326,COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC,0,0.33254907,7915 -206329,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccncc1,0,0.33680052,7716 -206330,CC(C)n1cnc2cc(NC(=O)c3ccco3)ccc21,0,0.2805219,10563 -206332,COc1nccnc1NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1,0,0.5507459,2246 -206338,COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1,0,0.50124943,3053 -206356,COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C,0,0.41381127,5049 -206361,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc([N+](=O)[O-])o1,1,0.9090029,52 -206365,NC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1,0,0.15136813,19697 -206387,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,0,0.14214033,20300 -206396,CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)cc1,0,0.30043662,9461 -206397,Cc1ccccc1OCC(=O)O/N=C(\N)c1ccncc1,0,0.31406006,8785 -206406,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0,0.094300926,22842 -206409,C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(CC)cc1,0,0.18563314,17181 -206436,CCn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O,0,0.08099068,23220 -206474,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccncc2)cc1,0,0.17899056,17668 -206483,COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.32283464,8357 -206484,NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N,0,0.28615358,10216 -206486,Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.119557835,21702 -206541,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl,0,0.16343877,18784 -206542,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1Cl,0,0.15449706,19461 -206565,COc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.13096213,21061 -206571,COc1ccc(CN(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2cccc(OC)c2OC)cc1,0,0.10187248,22574 -206573,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2,0,0.10547001,22426 -206594,CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1,0,0.14082602,20388 -206605,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1,0,0.3204703,8460 -206615,O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccccc1C(F)(F)F,0,0.20132343,15997 -206634,CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)cc(C)c2)CC1,0,0.22026987,14640 -206642,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.40917954,5181 -206653,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.17048156,18277 -206659,CC(C)c1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1,0,0.3880041,5836 -206679,Cc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1,0,0.29032654,9979 -206691,CC(C)CC(OC(=O)c1ccc(Cl)nc1)C(=O)NC1CCCC1,0,0.102872,22541 -206696,COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)c1,0,0.51551837,2834 -206710,Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1C,0,0.15029398,19777 -206712,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(F)cc1,0,0.08190795,23200 -206721,COc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,0,0.25408354,12259 -206723,COc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1,0,0.18741861,17047 -206733,Cc1cc(SCC(=O)NC2CCCC2)nc2ccccc12,0,0.27501005,10865 -206735,O=C(NC1CCN(C(=O)NCc2ccccc2)CC1)c1ccccc1,0,0.20438805,15784 -206756,O=C(NCc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.14279872,20257 -206761,C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(CC)cc2c1=O,0,0.49311072,3197 -206782,Cc1ccc(NC(=S)N2CCC(NC(=O)c3ccco3)CC2)cc1C,0,0.20785913,15533 -206785,COc1ccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1OC,0,0.320938,8440 -206797,Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1,0,0.16550936,18630 -206803,Cc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)n1,0,0.49901906,3091 -206806,COc1ccc(Cl)c(NC(=O)C/C(C)=N/NC(=O)CCc2ccccc2)c1,0,0.25165528,12425 -206819,CCOCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1,0,0.0649378,23471 -206820,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1,0,0.22974607,13975 -206826,Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(C)c1,0,0.17949674,17625 -206849,CCn1c(SC)nnc1C1CCCN(CC(=O)Nc2ccccc2N2CCOCC2)C1,0,0.12976284,21118 -206850,CCSc1nnc(CCNS(=O)(=O)c2ccc(C(C)=O)cc2)n1C,0,0.13924964,20494 -206852,Cn1c(CCNS(=O)(=O)c2ccccc2)nnc1SCc1cccnc1,0,0.08036927,23231 -206868,COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc(OC)c1OC,0,0.2984617,9575 -206876,O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NCc1ccc(F)cc1,0,0.23004034,13952 -206902,Cc1cccc(OCC(=O)NCCNC(=O)c2cnccn2)c1,0,0.14467786,20138 -206919,O=C(NCCCNC(=O)c1ccc(-c2cccc(Cl)c2)o1)c1cnccn1,0,0.27327093,10972 -206924,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1,0,0.2636765,11621 -206927,COc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1,0,0.22953665,13989 -206964,CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O,0,0.26824787,11308 -206981,COc1ccc(C(=O)NCCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.21649867,14944 -206984,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.12343208,21489 -206993,CC1CCCCN1C(=O)CCS(=O)(=O)Cc1ccccc1,0,0.21140385,15296 -207006,Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1cccnc1,0,0.08607373,23083 -207056,COc1ccc(S(=O)(=O)NC(C)C(=O)NCc2cccnc2)cc1OC,0,0.12139446,21598 -207058,CCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1,0,0.24679722,12790 -207060,O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccco1,0,0.07224996,23392 -207064,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1,0,0.16176765,18913 -207070,COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1OC,0,0.13807844,20565 -207080,CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.12799752,21213 -207090,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.3483971,7246 -207102,COc1ccc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1,0,0.08123379,23216 -207136,COc1ccc(-c2noc(CNC(=O)c3ccoc3C)n2)cc1OC,0,0.2637881,11609 -207140,C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1,0,0.17901444,17663 -207142,COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1C(=O)N1CCOCC1,0,0.20939018,15431 -207154,O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NC1CCCC1,0,0.18772933,17013 -207182,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1,0,0.49096462,3242 -207204,COc1ccc(CNC(=O)COC(=O)c2cccs2)cc1,0,0.1787275,17690 -207218,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCCc1ccccc1,0,0.1098954,22227 -207276,NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.2451532,12900 -207291,CCC[C@@H](CN[C@@H](CNC)C(C)C)NCCCCc1ccccc1,0,0.274627,10889 -207294,CC[C@H](C)[C@@H](CN[C@H](CCCCNC)CNC)NCC1CCCC1,0,0.37908053,6117 -207297,CCCC[C@@H](CN[C@H](C)CNC)NCC1CCC(C(C)(C)C)CC1,0,0.34124535,7533 -207299,CC[C@H](C)[C@@H](CNC)NC[C@@H](Cc1ccc(O)cc1)NCC(C)(C)C,0,0.28201443,10469 -207302,CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12,0,0.18868166,16948 -207318,COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(C)C(=O)N(c4cccc(F)c4)C(=O)N23)cc1,0,0.15255395,19600 -207320,Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccccc3)C2=O)cc1,0,0.16995083,18320 -207349,CCC(C)(O)c1[nH]c2ccc(C(=O)OC)cc2c1C,0,0.39448965,5630 -207353,CCc1c(C2(O)CCCCC2)[nH]c2cc(C(=O)OC)ccc12,0,0.44874835,4104 -207369,Cc1ccc(CSc2nsc(C)c2C#N)cc1,0,0.44059852,4322 -207370,COc1cccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)c1,0,0.17129095,18211 -207372,O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S,0,0.5107408,2913 -207374,CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccc(NC(C)=O)cc4)c(OC)c3)C(=O)N=C2S1,0,0.23240627,13777 -207378,O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1,0,0.23708805,13424 -207386,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCC(C(N)=O)CC2)cc1,0,0.14025226,20426 -207391,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2)c1,0,0.13592882,20718 -207399,CCCOc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,0,0.16356042,18769 -207431,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.112718344,22088 -207452,COCCSc1nnc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)s1,0,0.24511546,12904 -207456,CCOc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.14552164,20086 -207465,CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1,0,0.40525326,5293 -207475,O=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.20741111,15571 -207481,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1Cl,0,0.2746566,10888 -207488,CCN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)cc1,0,0.118422866,21762 -207494,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC1CCCCC1,0,0.13534968,20758 -207505,CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.064095445,23482 -207513,Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.091283984,22937 -207526,COc1ccccc1OC(C)C(=O)N1CCC(Cc2ccccc2)CC1,0,0.13829742,20553 -207552,COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)cc1,0,0.15686387,19269 -207555,C=CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.30236152,9373 -207593,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.38262177,6016 -207627,CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1,0,0.12563379,21363 -207647,Cc1ccccc1NC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.1611056,18954 -207655,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1,0,0.26565224,11485 -207662,Cc1cccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)c1,0,0.1208043,21638 -207691,Cc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(C(C)C)s2)cc1,0,0.10430152,22473 -207704,CC1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1C,0,0.1658564,18607 -207711,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccccc1Cl,0,0.10661326,22370 -207718,COc1ccc(CCNC(=O)CNC(=O)c2ccco2)cc1,0,0.08140832,23208 -207719,COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(C)s2)c(OC)c1,0,0.25150004,12440 -207722,Cc1cccc(N(C(=O)c2csnn2)C(C(=O)NCc2ccccc2)c2ccncc2)c1,0,0.2132913,15174 -207744,Cc1cccc(NC(=O)NC2(C(=O)NCc3ccco3)CCCCC2)c1,0,0.19505712,16461 -207747,COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2OC)cc1,0,0.27058914,11168 -207750,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(CCc4ccccc4)c3nc12,1,0.9811644,4 -207764,O=C(O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl,0,0.12433195,21433 -207772,COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1OC,0,0.25400826,12264 -207791,CC1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(C(=O)O)cc4)c23)C1,0,0.13481611,20794 -207795,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.14422975,20167 -207811,CC1(C)CC(=O)c2sc(NS(=O)(=O)c3ccc(Cl)cc3)nc2C1,0,0.18648744,17109 -207822,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1,0,0.10851368,22294 -207824,COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)c2cccc(Cl)c2)CC1,0,0.13573362,20728 -207832,Cc1ccccc1NC(=O)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.13752103,20603 -207847,CC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.25873017,11941 -207871,O=C(Nc1ccccc1Cl)NC1(C(=O)N2CCC(O)CC2)CCCCC1,0,0.14274272,20260 -207891,C=CCOc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0,0.37081173,6427 -207901,COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1,0,0.37649965,6202 -207914,COc1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCCO2)cc1OC,0,0.17980362,17610 -207929,O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.17747842,17787 -207932,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,0,0.09524693,22812 -207934,Cc1ccccc1C(=O)NCCNC(=O)c1ccco1,0,0.14003283,20441 -207942,COc1cccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3OC)C2=O)c1,0,0.32372653,8315 -207944,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccc1C,0,0.27882904,10655 -207947,Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1,0,0.41426915,5036 -207959,Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1,0,0.428773,4648 -207967,COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.18249643,17396 -207978,CCc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,0,0.2359438,13515 -207984,Cc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1,0,0.45109898,4059 -207990,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cccc(O)c1,0,0.20896792,15463 -208004,COc1ccc(S(=O)(=O)N(C)CC(=O)NCCN2CCOCC2)cc1C,0,0.16442506,18708 -208012,O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.2817011,10490 -208022,COc1ccccc1C(=O)NNC(=O)Cc1ccccc1,0,0.24770813,12719 -208023,CCc1ccc(NC(=O)C(=O)NNC(=O)c2cccc(OC)c2)cc1,0,0.26941043,11242 -208024,COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc3ccccc23)c1,0,0.4975052,3122 -208031,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccccn1,0,0.297356,9635 -208032,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1,0,0.25623572,12106 -208036,O=S(=O)(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.21047845,15363 -208040,O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.1421541,20299 -208043,Cc1cc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc(C)c1C,0,0.5222738,2727 -208057,COCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,0,0.15215045,19632 -208103,O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2Cl)on1,0,0.35766083,6880 -208109,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@]12C,0,0.400963,5414 -208129,Cc1cccc(C)c1NC(=O)CSc1nc(C2CC2)nc2ccccc12,0,0.5696904,1992 -208132,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.072846405,23379 -208136,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)c(OC)c1,0,0.18544005,17191 -208152,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,0,0.21208343,15244 -208167,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(O)c(C(=O)O)c4)ccc1c23,0,0.26482448,11538 -208190,CCc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.123979695,21455 -208191,COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.1078974,22317 -208197,CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F,0,0.15566184,19372 -208204,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1nccs1,0,0.12086349,21633 -208205,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1,0,0.14415058,20173 -208208,Cc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1=O,0,0.22089098,14580 -208212,COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(CCc4ccc(F)cc4)C3)s2)cc1OC,0,0.30271992,9344 -208220,CCOc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.23236555,13780 -208222,O=C(NNC(=S)Nc1ccc(Br)cc1)c1cccnc1,0,0.3855679,5923 -208240,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1,0,0.29295155,9844 -208243,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCCO1,0,0.1065762,22372 -208277,O=C1CC(C(=O)N2CCCc3ccccc32)CN1c1ccc(Cl)cc1,0,0.25980696,11874 -208290,Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nncs1,0,0.1699501,18321 -208298,O=C(OCCOCCN=C1NS(=O)(=O)c2ccccc21)c1ccccc1Br,0,0.13343048,20890 -208307,CC(C)(C)NC(=O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1,0,0.28218687,10457 -208344,CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)C1,0,0.27544942,10842 -208346,COc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1OC,0,0.12572938,21359 -208351,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccccc1,0,0.2605176,11820 -208355,CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1OCC,0,0.12247107,21529 -208381,Cc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12,0,0.1484373,19902 -208387,O=C(Nc1ccc(F)cc1F)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.2885636,10072 -208388,CCOc1ccccc1CNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.28692865,10174 -208394,Cc1ccccc1N(C)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1,0,0.33949497,7601 -208402,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)c1,0,0.5151304,2846 -208418,O=C1NCCN1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.21385042,15133 -208424,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCOCC3)c(C)o2)c1,0,0.08379455,23146 -208447,CN1C(C(=O)Nc2ccc(F)cc2F)=CC(c2cccs2)=NS1(=O)=O,0,0.2594873,11897 -208454,CC1CC(C)CN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1,0,0.072587244,23386 -208460,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.31494948,8730 -208463,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc1ccccc1,0,0.37936196,6104 -208473,O=c1nc2ccc(Cl)cn2c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.29543948,9726 -208479,CCc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,0,0.1799843,17596 -208483,CCC1CCCCN1CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.091208085,22940 -208485,CCCN(CCC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.101261616,22595 -208492,CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.3023608,9374 -208502,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc(C(C)C)c1[N+](=O)[O-],0,0.2915867,9915 -208504,CCCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)CC1,0,0.3904563,5759 -208505,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C,0,0.14152052,20338 -208514,Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Br)cc2)s1,0,0.4057964,5278 -208526,Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1C,0,0.4591617,3866 -208567,CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.045172516,23607 -208570,Cc1cc(C(=O)Nc2cc(C)on2)on1,0,0.31454554,8751 -208577,CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1,0,0.10594059,22400 -208581,CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2F)s1,0,0.20568283,15686 -208582,Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1,0,0.2974323,9630 -208587,CC1CCCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C,0,0.2599906,11861 -208613,Cc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12,0,0.35913002,6830 -208616,CCC(C(=O)NCCCc1ccccc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.37866202,6124 -208631,NS(=O)(=O)c1ccc(CCNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)cc1,0,0.2727955,11009 -208634,O=C(CSc1ccc2nc(-c3ccccc3)cn2n1)NCC1CCCO1,0,0.2219764,14492 -208637,CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.3151582,8717 -208640,CCCN(CCC)CCN1C(=O)C2C(C(=O)Nc3ccc(C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.2423052,13097 -208644,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1,0,0.09184426,22915 -208658,CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12,0,0.31490472,8734 -208667,COc1cc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc(OC)c1OC,0,0.35531664,6961 -208675,COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.09683599,22755 -208677,CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.10021048,22629 -208678,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)c1,0,0.18654646,17103 -208694,COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1,0,0.23407073,13659 -208708,COc1ccc(OC)c(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1,0,0.1121478,22134 -208713,COc1ccccc1CCNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O,0,0.20576736,15683 -208729,CCN(c1ccccc1)S(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,0,0.27499685,10867 -208735,CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3OC)CC2)c(C)n(C)c1C,0,0.3221846,8381 -208736,CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2cc(C)ccc2C)c(C)n(C)c1C,0,0.34680733,7306 -208739,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.114909805,21958 -208755,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.12180411,21574 -208761,Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.20592175,15673 -208798,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1sccc1C,0,0.28662738,10191 -208806,Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C,0,0.2346238,13631 -208813,COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)[nH]c3c2)CC1,0,0.42903084,4637 -208820,COc1cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc(OC)c1,0,0.2621256,11724 -208821,CCOc1ccc(CCNC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1,0,0.21761167,14860 -208870,Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1,0,0.35048574,7144 -208871,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1,0,0.49591643,3147 -208882,CCOC(=O)c1c(S(=O)(=O)NCc2ccc(OC)cc2)c(C)n(C)c1C,0,0.35317087,7045 -208894,O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4)CC3)ccc2c1)N1CCCCC1,0,0.31174088,8885 -208904,Cc1ccc(S(=O)(=O)N2CC(C(=O)O)Oc3ccccc32)cc1,0,0.26765147,11344 -208910,COc1cccc(-c2cc(C(=O)Nc3cccnc3Cl)no2)c1,0,0.46703178,3675 -208924,CCCc1cc(C(=O)Nc2cccc(Cl)c2C)no1,0,0.32126057,8427 -208945,COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.23365429,13689 -208960,CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC,0,0.704066,679 -208964,Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCC(C)N3CCCCCC3)c2)on1,0,0.39881834,5477 -208965,COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)CC1,0,0.49170667,3223 -208984,CCC(C)NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(Br)o2)c1,0,0.08209302,23197 -208996,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)sc3nc12,0,0.560408,2108 -209014,O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.17605345,17900 -209024,CN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,0,0.1960841,16388 -209035,COC(=O)c1cc(S(=O)(=O)NCc2ccccc2Cl)c[nH]1,0,0.2295745,13986 -209040,CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.1583602,19150 -209044,CCCCN(CC)CCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2,0,0.24035029,13234 -209081,Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,0,0.117192484,21837 -209128,Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C(=O)N1CCCC1,0,0.23683226,13445 -209134,COc1ccccc1CNS(=O)(=O)c1c(C(=O)N2CCCC2)c(C)n(C)c1C,0,0.26490396,11532 -209137,CCOc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)cc1OC,0,0.29409325,9788 -209141,CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(C)cc3)C2)CC1,0,0.11880091,21743 -209148,CCC1CCCCN1CCCNC(=O)CN1C(=O)COc2ccccc21,0,0.07669064,23314 -209158,COc1ccccc1CNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1,0,0.18070893,17541 -209161,O=C(NCCCN1CCCCC1)C1CC(=O)N(CCc2ccccc2)C1,0,0.11399679,22007 -209174,CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21,0,0.66126335,1021 -209187,CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCC(C)CC2)SCCO1,0,0.21478713,15074 -209214,Cc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C,0,0.18617089,17135 -209231,CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)c3ccccc3)o2)CC1,0,0.2232148,14433 -209244,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.18585739,17158 -209253,CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1,0,0.15308715,19564 -209281,CCCNc1c(NS(=O)(=O)c2ccc(C)cc2C)c(=O)oc2ccccc12,0,0.50924766,2937 -209298,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCCCC3C)c12,0,0.45280775,4010 -209308,COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1,0,0.3740233,6302 -209329,CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)cc1,0,0.37503985,6266 -209349,CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1,0,0.35202795,7085 -209351,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)cc2CC1C,0,0.16687843,18532 -209360,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCCC(C)C3)cc2CC1C,0,0.12100525,21624 -209363,CCOc1ccccc1CNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.15573758,19362 -209375,O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2,0,0.109648176,22241 -209393,Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)s1)CCO2,0,0.6257705,1325 -209404,CNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,0,0.4024521,5368 -209409,O=C(N/N=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.648424,1123 -209418,Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n[nH]2)o1,1,0.90928096,51 -209467,CC1Cc2cc(S(=O)(=O)NCCC(=O)N(C)Cc3ccccc3)ccc2N1C(=O)C1CC1,0,0.17709577,17814 -209468,CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)C1,0,0.08604789,23085 -209470,CCC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.1995318,16121 -209490,Cn1cnc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.27407318,10925 -209495,COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1,1,0.6619826,1012 -209497,CCn1c(=O)c(CCC(=O)NCC2CCCO2)c(C)c2c(C)nn(-c3ccccc3)c21,0,0.19133799,16750 -209500,COc1ccc(S(=O)(=O)CCC(=O)NCc2ccc(C)o2)cc1,0,0.33231398,7925 -209527,Cc1ccc(OCC(=O)NCCNC(=O)COc2ccc(C)cc2)cc1,0,0.096149236,22781 -209529,CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,0,0.19471027,16495 -209540,COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2587342,11940 -209572,COc1ccc(OC)c(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)c1,0,0.2303605,13927 -209574,CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)c1,0,0.15815572,19168 -209600,CCCN(CCC)Cc1c(C(=O)N/N=C/CCc2ccccc2)nnn1-c1nonc1N,0,0.35914552,6828 -209608,CCCN(CCC)C(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O,0,0.16188021,18903 -209630,COc1ccc(C2=C(C)C(N3CCN(C(=O)c4ccco4)CC3)=NS2(=O)=O)cc1,0,0.22857577,14056 -209634,O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCN1CCOCC1,0,0.0890453,22995 -209636,CC1CN(C(=O)CCC(=O)N2CCCCC2)c2cc(Cl)ccc2O1,0,0.12829846,21196 -209637,Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccn1)CC(C)O2,0,0.10468668,22456 -209638,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)[nH]n2)cc1C,0,0.30223668,9384 -209644,Cc1ccc2c(c1)N(CC(=O)NCCC1=CCCCC1)C(=O)c1cccnc1O2,0,0.23591861,13516 -209660,O=C(O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.17196757,18169 -209665,CN(C)C(CNC(=O)CCC(=O)c1ccc(Br)cc1)c1ccccc1,0,0.22194539,14495 -209700,CCCc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.29880536,9551 -209704,Cc1cccc(C)c1OC(=O)Cc1ccccc1[N+](=O)[O-],0,0.341453,7524 -209726,Cc1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)s1,0,0.23835585,13342 -209728,COc1ccccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1,0,0.22445849,14347 -209733,O=C(C1CC(=O)N(c2ccc(Br)cc2)C1)N1CCCC1,0,0.1319194,20997 -209740,CC(C)c1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1,0,0.25273448,12351 -209756,O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC(CCCO)C1,0,0.23450468,13633 -209761,COc1ccc(Cc2nc3ccc(C(=O)N4CCC(N(C)C)C4)cc3o2)cc1,0,0.37050277,6435 -209762,COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1,0,0.24337922,13021 -209767,COc1ccc(CCNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1,0,0.123538874,21482 -209777,Cc1cc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)o2)no1,0,0.15366974,19532 -209789,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1Cl,0,0.12560974,21365 -209794,CCCNC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1,0,0.21305263,15190 -209799,CCCCc1nc2cc(C(=O)N3CCC(O)CC3)ccc2o1,0,0.26226416,11720 -209800,COc1ccccc1CCC(=O)NC1CCCN(c2ccc(C(F)(F)F)cn2)C1,0,0.37147814,6406 -209813,O=C(Cn1cccn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.127328,21258 -209815,O=C(NCCOc1ccccc1)C1CCC(=O)N(CCCN2CCOCC2)C1,0,0.120856985,21634 -209821,COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1,0,0.22862963,14052 -209837,CN(CCOc1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.31416774,8777 -209844,O=C(NCCCc1ccc(F)cc1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.1013532,22593 -209852,O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13148865,21029 -209859,CCc1nn(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc3occc3n12,0,0.15636076,19318 -209895,CCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,0,0.23134176,13852 -209906,CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)c3cccc(Cl)c3)o2)CC1,0,0.24965632,12591 -209916,O=C(c1ccc(OC2CCN(CCCc3ccccc3)CC2)cc1)N1CCCC1,0,0.20329368,15857 -209933,COc1cccc(CN2CC(C(=O)NC3CCC(O)CC3)CCC2=O)c1,0,0.10209693,22570 -209942,Cc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Br,0,0.21562089,15010 -209945,O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.1681114,18438 -209956,C=Cc1ccc(C(=O)N2CCCC(Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.40636668,5259 -209982,Cc1ccc(C(=O)N2CCCCCC2)cc1S(=O)(=O)Nc1ccccc1,0,0.20763153,15554 -209990,NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1,0,0.20518808,15723 -209992,O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccccc2)CC1,0,0.3280379,8106 -210033,O=C(Nc1ccccc1)c1ccc2c(c1)OCCCO2,0,0.30762488,9080 -210067,COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)nc2sccn2c1=O,0,0.34180638,7510 -210082,COc1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)o1,0,0.20306699,15870 -210088,C#Cc1cccc(C(=O)N2CCCC(C(=O)c3ccc(OC)cc3C)C2)c1,0,0.2197704,14685 -210089,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1,0,0.12190682,21569 -210094,O=C(NCc1cccc(Cl)c1)C1CCC(=O)N(CC2CCCCC2)C1,0,0.105075,22440 -210095,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCCC1,0,0.19288686,16642 -210101,Cc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1,0,0.18945552,16895 -210118,CC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1,0,0.1838699,17292 -210123,COc1cccc(CN2CC(C(=O)NCCCc3ccncc3)CCC2=O)c1,0,0.11530107,21937 -210131,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cc(C)no2)cc1OC,0,0.12534016,21381 -210150,CSc1ccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1,0,0.12950881,21129 -210161,Cn1ccnc1CN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)CC1,0,0.14483288,20129 -210182,CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.15110184,19719 -210183,COc1ccc(CCCNC(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)cc1,0,0.11526291,21942 -210187,CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCn2cncn2)C1,0,0.17167711,18194 -210191,O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1,0,0.42075384,4848 -210196,COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCCCC2)cc(OC)c1,0,0.13011873,21101 -210202,O=C1NC(=O)C(c2ccc(F)cc2)N1,0,0.19245966,16668 -210208,O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCC[C@H]1CO,0,0.26793942,11328 -210216,COCc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1,0,0.12667358,21297 -210248,O=C(c1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.18279377,17366 -210274,Cc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCCCC1,0,0.10875814,22286 -210278,Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.29123804,9936 -210285,COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cccc(Br)c1,0,0.60747206,1523 -210290,Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2c1C,0,0.33706218,7704 -210324,COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)c1,0,0.1918612,16712 -210326,O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1c(Cl)cccc1Cl,0,0.13966154,20464 -210327,CCOC(=O)c1sc(NC(=O)CSc2nccn2C)nc1C,0,0.18516938,17211 -210362,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)on2)C1,0,0.18890871,16929 -210405,COCCn1nnnc1CN1CCN(C(=O)c2ccco2)CC1,0,0.10380706,22495 -210406,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3)cc2)nc(OC)n1,0,0.2354034,13573 -210413,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1,1,0.9082025,54 -210428,CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1,0,0.16523694,18645 -210438,Cc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.15428889,19475 -210439,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.18479085,17233 -210440,O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCCCCC2)C1,0,0.11746071,21821 -210445,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,0,0.14550228,20089 -210456,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,0,0.22750327,14148 -210461,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1,0,0.21654633,14938 -210470,COc1ccc(N2CCN(C(=O)c3ccc(N4CCCCS4(=O)=O)cc3)CC2)cc1,0,0.31895295,8537 -210474,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccccc2F)C(C)C(=O)NC2CCCC2)cc1,0,0.22927211,14005 -210476,O=C(NCc1ccccc1F)C1CCCN(C(=O)Nc2ccc(F)cc2)C1,0,0.15055375,19756 -210493,CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1F,0,0.23741111,13404 -210515,COc1cc(-c2noc(CCC(=O)NC3CCCCC3)n2)cc(OC)c1OC,0,0.23275986,13749 -210536,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1,0,0.35445753,6998 -210543,NS(=O)(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1,0,0.17377906,18065 -210546,O=C(COc1ccccc1Cl)NCCCNC(=O)c1ccccn1,0,0.16059789,18984 -210562,CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12215064,21556 -210593,COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(O)cc1,0,0.49255422,3210 -210620,CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1Cl,0,0.17280917,18126 -210627,Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1,0,0.16791046,18461 -210630,O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1)Nc1nccs1,0,0.10224591,22562 -210639,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCOCC1,0,0.11367165,22027 -210651,CCc1ccccc1NC(=O)C1CCCN(c2nccc(C)n2)C1,0,0.25043863,12523 -210666,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc(OC)c1,0,0.11894224,21734 -210669,Cc1ccc2nc(SCC(=O)Nc3nonc3C)[nH]c2c1,0,0.18348797,17319 -210670,COc1ccccc1OCC(=O)NC1CC(C)(C)NC(C)(C)C1,0,0.2129047,15202 -210673,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCC3)CC2)cc1,0,0.15492184,19428 -210675,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2)c1,0,0.36836073,6515 -210682,COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)c1,0,0.118227445,21778 -210688,Cc1cccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.117349185,21829 -210703,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)NC2CCCCC2)c1,0,0.1345633,20814 -210704,CC(=O)c1cccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)c1,0,0.103153564,22531 -210705,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1C,0,0.36938864,6483 -210706,COc1ccc(CNC(=O)CN(Cc2ccccc2OC)C(=O)c2csnn2)cc1,0,0.20591946,15674 -210708,COc1ccc2[nH]c3nc(SCC(=O)NC4CC4)nnc3c2c1,0,0.34533736,7365 -210712,O=C(Nc1ccc(Cl)cc1C(=O)N1CCCCC1)c1ccco1,0,0.2153239,15032 -210716,CCn1c(C)nnc1SCC(=O)Nc1nccs1,0,0.1566248,19294 -210724,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3C)oc12,0,0.31332114,8816 -210738,O=C(Nc1ccc(F)cc1)c1ccc2snnc2c1,0,0.2615028,11762 -210755,CCC(Oc1ccccc1OC)C(=O)N1CC(=O)Nc2ccccc21,0,0.32441983,8280 -210779,CCOc1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1,0,0.17949651,17626 -210786,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC2CCCO2)c(C)c1,0,0.20068145,16051 -210793,Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5F)CC4)nc32)cc1,0,0.16655071,18554 -210794,COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)nc2)cc(OC)c1OC,0,0.6385524,1210 -210798,CC1Oc2ccccc2N(CC(=O)N2CCCCC2)C1=O,0,0.07133816,23406 -210808,Cc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1ccccn1,0,0.2387569,13318 -210822,COCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(OC)cc1,0,0.34949368,7192 -210834,O=C(COc1ccc2ccccc2c1)NCC1CCCO1,0,0.2828615,10414 -210844,COc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1Br,0,0.18975279,16877 -210849,O=C(COc1ccc(Cl)cc1Cl)NCCCNC(=O)c1cnccn1,0,0.15123487,19707 -210850,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC,0,0.36023283,6785 -210855,C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12,0,0.31539726,8707 -210858,O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1,0,0.14683048,20010 -210897,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl,0,0.38538465,5931 -210906,COC(=O)c1cccc(NC(=O)CSc2nnc(C)o2)c1,0,0.13112019,21054 -210909,CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)nc1C,0,0.20181437,15969 -210928,COc1cccc(NC(=O)C/C(C)=N/NC(=O)C2CCCCC2)c1,0,0.18383926,17295 -210929,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.12999977,21108 -210957,Cc1ccc(CN(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.15875559,19113 -210975,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.13974695,20458 -210977,O=C(CNC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)OCc1ccccc1,0,0.14465189,20139 -211019,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)c(C)c1,0,0.1494285,19831 -211028,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(C)CC3)cnn2-c2ccccc2)c1,0,0.3977347,5513 -211035,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCc2ccncc2)CCCCC1,0,0.12938102,21138 -211036,COc1ccc(C2SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC,0,0.28186026,10481 -211041,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccc1F,0,0.24699669,12776 -211043,O=C(NCc1ccco1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1,0,0.24460286,12940 -211050,COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.20704639,15596 -211053,COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1,0,0.40079632,5420 -211056,CCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1,0,0.29725787,9639 -211066,CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)cc1,0,0.08463668,23124 -211070,O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)NCc1ccc(F)cc1,0,0.31843507,8556 -211082,O=C(Nc1nncs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.17793593,17751 -211111,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCN2CCCCC2=O)c1,0,0.10331403,22517 -211147,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,0,0.302582,9354 -211158,COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1,0,0.44523007,4197 -211173,Cn1ccc(C(=O)N/N=C/c2cccnc2)n1,0,0.31446388,8759 -211174,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1,0,0.09964486,22655 -211184,COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1,0,0.21826081,14802 -211188,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.22460657,14336 -211195,O=C(CCCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1,0,0.14364035,20199 -211196,O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccco1,0,0.31693605,8633 -211210,Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1CC1CCCO1,0,0.2128628,15206 -211234,O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Br)c1,0,0.20513725,15726 -211235,COc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1,0,0.24213259,13106 -211236,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.11850716,21759 -211247,C#Cc1ccc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)cc1,0,0.25471884,12202 -211260,COCCNC(=O)C(c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1,0,0.12669505,21296 -211286,O=C(O)CC(NC(=O)c1ccco1)c1ccco1,0,0.07089733,23414 -211296,COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCCn1ccnc1,0,0.15366031,19533 -211315,CN(Cc1cnccn1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1,0,0.25718045,12050 -211317,Cc1ccc2c(C)c(C(=O)N3CCN(c4ncccn4)CC3)oc2c1C,0,0.55283326,2215 -211327,CCOc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1,0,0.23447989,13634 -211330,CCOCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1,0,0.098027684,22722 -211335,CC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)cc1,0,0.4158902,4983 -211350,CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)NC1CCCC1)C(=O)C(C)(C)O2,0,0.07488449,23342 -211358,CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)cc1,0,0.40970266,5156 -211367,COc1cccc(C(=O)NCCNC(=O)c2ccccn2)c1,0,0.21629621,14964 -211372,CCOc1cc(-c2noc(CCC(=O)NC3CCCCC3)n2)ccc1OC,0,0.18864615,16952 -211381,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OCC)cc2)CC1,0,0.152538,19603 -211385,Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,0,0.16880532,18404 -211387,COc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)O)c3)nnc2-c2ccco2)cc1,0,0.1279933,21215 -211393,CCOCc1nnc(NC(=O)C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1,0,0.08718783,23054 -211403,O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1,0,0.19384325,16558 -211411,Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1C,0,0.20699173,15601 -211414,CCc1ccc(OCC(=O)N2CCc3ccccc32)cc1,0,0.16821457,18432 -211415,CC(=O)c1ccc(NC(=O)C(C)Sc2n[nH]c(-c3cccnc3)n2)cc1,0,0.22400497,14379 -211430,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1OC,0,0.08522089,23106 -211432,CC(C)(C)c1ccc(S(=O)(=O)Nc2cccn(Cc3cccc(F)c3)c2=O)cc1,0,0.24902003,12632 -211433,Cn1nccc1C(=O)OCC(=O)Nc1ccccc1,0,0.14038222,20419 -211436,Cc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1,0,0.19063152,16809 -211450,CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1,0,0.09832733,22705 -211455,CC(C)n1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08686237,23064 -211490,CCc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1,0,0.13602182,20707 -211500,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2CC2CCCO2)cc1,0,0.14082216,20389 -211510,Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(Cl)cc2)cc1,0,0.1790092,17665 -211511,CCOc1ccc(C(C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.13301146,20921 -211515,COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCc2ccc(F)cc2)cc1,0,0.29103497,9948 -211527,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2)CC1,0,0.19280311,16652 -211530,Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl,0,0.48916253,3279 -211531,Cc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1,0,0.2464346,12819 -211537,CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CC1,0,0.12593071,21340 -211546,CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1,0,0.15109651,19721 -211553,CCOc1ccc(C(C(=O)NC2CCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1,0,0.062136445,23503 -211558,C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1,0,0.26846743,11294 -211561,Cc1ccnc(NC(=O)CS(=O)(=O)c2ccccc2)c1,0,0.25682658,12073 -211562,O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1,0,0.1272809,21261 -211574,CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2,0,0.18204418,17432 -211578,CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccccc1F,0,0.17355287,18078 -211632,COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1OC,0,0.077511676,23297 -211635,CN1CCN(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)CC1,0,0.13812678,20561 -211637,Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2F)n(C)c1=O,0,0.113107525,22060 -211645,CCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C,0,0.3261497,8212 -211657,O=C(O)c1cc(S(=O)(=O)NC2CCCc3ccccc32)ccc1O,0,0.13801317,20574 -211678,COc1cccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)Cc2cccs2)c1,0,0.13741402,20612 -211692,Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2cccnc2)c1,0,0.111535534,22160 -211702,C[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1,0,0.18614164,17136 -211722,CCN1CCN(CC(=O)c2ccc(C)cc2)CC1,0,0.13356037,20881 -211724,COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1ccccn1,0,0.15215977,19630 -211732,CCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1,0,0.25626177,12104 -211739,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1C,0,0.32151812,8416 -211751,CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)C1,0,0.1649174,18663 -211756,CCCCNC(=O)O[C@H]1C[C@@H]2CCN3C(=O)CCC[C@H]([C@H]1CC)[C@H]23,0,0.23033467,13929 -211791,COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.21816812,14818 -211809,COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)s2)c1,0,0.2277788,14123 -211811,COc1ccc(C)cc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0,0.18093273,17527 -211813,CC(NC(=O)CCNS(=O)(=O)c1cccc2nonc12)c1ccccc1,0,0.20214039,15942 -211823,COc1ccc(OC)c(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1,0,0.16443127,18707 -211849,COC(=O)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)c[nH]1,0,0.24689788,12779 -211866,O=C(NCCc1ccccc1)c1cccc(N2CCCC2=O)c1,0,0.18770246,17017 -211868,CC(C)CCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.09903492,22677 -211869,O=C(Nc1ccccc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.18553841,17187 -211893,O=C1Nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2NC1CSCc1cccc(F)c1,0,0.22720508,14170 -211898,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2F)CC1,0,0.13975218,20456 -211901,Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O,0,0.61069787,1479 -211906,CCOC(=O)c1c(S(=O)(=O)NC2CCN(C(=O)OCC)CC2)c(C)n(C)c1C,0,0.15372731,19526 -211912,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1,0,0.10065502,22616 -211920,Cc1cccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)c1C,0,0.09420622,22846 -211928,CC1CCCN(CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1,0,0.08302767,23172 -211932,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.18455361,17259 -211940,CCCc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,0,0.21296829,15196 -211954,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1,0,0.21524838,15038 -211973,Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1,0,0.3954119,5604 -212017,COc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1,0,0.6184835,1400 -212069,CC(=O)Nc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1,0,0.16641966,18563 -212093,Cc1ccc(C(=O)CCC(=O)NCc2ccccc2)cc1,0,0.18435858,17270 -212102,Cc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.114175186,21996 -212106,O=C(Cn1cccc1C(=O)c1ccccc1)NCCCc1ccccc1,0,0.1904758,16822 -212115,O=C(COc1ccc(/C=N/NC(=O)c2ccncc2)cc1)Nc1ccc([N+](=O)[O-])cc1,0,0.38665068,5889 -212127,COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21904285,14739 -212133,Cc1c(C(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1C,0,0.43367502,4516 -212137,CCC(=O)N1c2ccc(S(=O)(=O)NC3CCCCC3)cc2CC1C,0,0.11576651,21909 -212139,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)sc2n1,0,0.1964503,16351 -212145,CCOCCCNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1,0,0.17784177,17760 -212148,COc1ccc(N2CC(C(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.21987534,14678 -212150,CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Cl,0,0.11609272,21890 -212159,CCNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,0,0.30706486,9110 -212161,CCN1CCN(C(CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1,0,0.29390356,9799 -212166,Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NC1CC1,0,0.16282508,18819 -212169,Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3F)oc2C)cc1,0,0.17370969,18069 -212189,CCCn1c(C(C)Nc2nc(C)cs2)nc2cc(Cl)c(Cl)cc21,0,0.56051236,2106 -212198,O=C(N[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1)OCc1ccccc1,0,0.1586988,19118 -212200,CCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)ccc21,0,0.4059853,5271 -212202,CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(OCC)ccc21,0,0.39855018,5484 -212205,CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cc(OC)ccc1OC,0,0.28252524,10431 -212207,CCC(Cc1ccccc1)NC(=O)Cn1cccc1C(=O)c1ccccc1,0,0.27106228,11134 -212214,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,0,0.30124465,9430 -212216,Cc1ccc(CNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1,0,0.3592409,6824 -212217,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)Cc3ccco3)ccc21,0,0.17173493,18189 -212221,COc1ccc(OC)c(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1,0,0.25046682,12521 -212222,Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1,0,0.4888714,3287 -212224,COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,0,0.2840265,10355 -212233,Cc1ccc(CCNS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1,0,0.27601546,10812 -212268,CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCOCC2)cc1,0,0.13929081,20492 -212285,CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1,0,0.21787374,14842 -212337,Cc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1,0,0.78767633,318 -212339,O=S(=O)(NC1CCCCC1N1CCN(c2ccccc2F)CC1)c1ccccc1,0,0.24524093,12891 -212352,COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)Cc4ccccc4Cl)o3)CC2)c1,0,0.48021534,3402 -212354,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2CC1C,0,0.21326539,15175 -212366,CCC(Cc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.4599541,3845 -212368,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1Cl,0,0.30795157,9068 -212369,Cc1cc(C)c2c(CC(=O)NC3CCS(=O)(=O)C3)coc2c1,0,0.23366435,13686 -212375,CCc1nn(CC(=O)NCCCN(C)Cc2ccccc2)c(=O)c2cc3sc(C)cc3n12,0,0.17442037,18020 -212377,CCN(Cc1ccccc1)S(=O)(=O)c1cn(C)cn1,0,0.2676077,11345 -212391,O=C(c1cccs1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1,0,0.12995996,21109 -212397,COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1,0,0.23946576,13284 -212402,CCCN1CCN(CCCNC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.12275005,21520 -212408,O=C(NCc1ccccc1F)C1CCCN(S(=O)(=O)N2CCOCC2)C1,0,0.1718059,18182 -212415,Cc1ccc2c(c1)N(CCC(=O)NCCCN1CCCC1)C(=O)CO2,0,0.13333036,20898 -212421,O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCN(c2ccccc2F)CC1,0,0.1820937,17427 -212429,CCCc1cc(C(=O)Nc2cccc3ccccc23)n(C)n1,0,0.34966883,7178 -212435,Cc1ccc2[nH]c(=O)c(CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)cc2c1,0,0.5405523,2428 -212438,Cc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1,0,0.17641526,17876 -212465,COc1ccc(-n2cnc3cc(C(=O)N4CCOCC4)ccc32)cc1,0,0.41406348,5039 -212468,COc1ccccc1N1CCN(C(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.22120757,14560 -212486,COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2ccncc2)cc1,0,0.19158469,16725 -212504,CC(C)OCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21,0,0.08367902,23150 -212505,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccn5)n4n3)CC2)c1,0,0.29169938,9912 -212519,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3C2=O)CC1,0,0.3478254,7269 -212520,Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.22199509,14489 -212524,COCCCN1C(=O)C2C(C(=O)Nc3cccc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.1647741,18679 -212527,NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,0,0.16915718,18380 -212529,Cc1nc2nc(SCC(=O)NCCCN3CCCCCC3)nn2c(C)c1Cc1ccccc1,0,0.20663221,15629 -212530,CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1=O,0,0.23157574,13836 -212533,CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.5277278,2642 -212538,CC1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1,0,0.21356104,15156 -212539,CCNc1c(NS(=O)(=O)c2ccc(OC)cc2)c(=O)oc2ccccc12,0,0.37591225,6224 -212545,COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1OC,0,0.34292915,7450 -212547,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1N(C)C,0,0.11919281,21717 -212548,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1,0,0.14194964,20310 -212550,COc1cccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1,0,0.08529977,23100 -212571,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCCCC1,0,0.08871193,23005 -212575,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1,0,0.15560237,19379 -212593,CCN(c1ccc(OC)cc1)S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Br)C1,0,0.14235604,20284 -212595,Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc4ncsc4c3)nc12,0,0.7859285,329 -212598,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1,0,0.19003908,16857 -212611,CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.057499748,23548 -212624,O=C(Nc1ccc(F)cc1F)c1ccc2nc(N3CCOCC3)sc2c1,0,0.5899151,1747 -212626,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.08484075,23115 -212628,Cc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c1,0,0.41594073,4980 -212648,Cc1cc(F)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1,0,0.22043537,14625 -212673,Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1C,0,0.38386086,5971 -212678,O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc(Br)c1,0,0.13328174,20905 -212682,Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1,0,0.14834835,19908 -212685,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C,0,0.5107153,2914 -212692,CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(F)cc2)cc1,0,0.14995068,19798 -212706,CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)cc2CC1C,0,0.17998801,17595 -212709,CCOc1ccc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1,0,0.14685577,20007 -212711,Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1,0,0.2422599,13102 -212716,CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc12,0,0.30531767,9209 -212718,CC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1,0,0.33242697,7919 -212719,Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.16794802,18457 -212721,COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3nc2N2CCCCC2)CC1,0,0.30267054,9348 -212723,O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.28810194,10108 -212724,O=C(CCC(=O)n1ncc2ccccc21)NCc1ccccc1Cl,0,0.16725552,18507 -212733,Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1cc(F)ccc1F,0,0.28727666,10148 -212737,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)N3CCCC3)nc(C)n12,0,0.104749374,22453 -212758,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,0,0.17568302,17929 -212767,CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O,0,0.2074137,15570 -212778,CC1Sc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O,0,0.25726926,12044 -212796,CCOc1nc2cnccc2n(CC(=O)Nc2cccc(C)c2)c1=O,0,0.24425066,12969 -212828,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCCCC3)cc21,0,0.34660196,7316 -212839,COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)o2)cc1,0,0.15575498,19360 -212840,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1,0,0.2980172,9595 -212849,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCC3)cc12,0,0.24482022,12920 -212892,CC1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.08606877,23084 -212905,COc1ccc(N2CCN(C(=O)C(=O)c3cn(CC(=O)N4CCOCC4)c4ccccc34)CC2)cc1,0,0.18373308,17307 -212911,COc1ccc(OC)c(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1,0,0.13459495,20810 -212927,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.23027715,13932 -212935,Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1C,0,0.1583851,19148 -212936,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(C)c1,0,0.38100168,6057 -212956,CCC(C(=O)NCCCN1CCCC1=O)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.27486664,10874 -212976,CCOc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1,0,0.25739923,12029 -212988,O=C(NCc1ccccc1Cl)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.26318312,11659 -212990,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)co1,0,0.406076,5268 -212991,CC(C)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,0,0.116601646,21870 -212999,COc1ccccc1CNC(=O)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.15824267,19159 -213002,CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C(=O)N=C2S1,0,0.3959002,5582 -213008,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCc4cccs4)nc(C)c3c2C)cc1,0,0.17688867,17836 -213012,O=C(c1ccco1)N1CCN(Cc2nnc(-c3cccc(Br)c3)o2)CC1,0,0.13672133,20654 -213015,COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.21115191,15315 -213028,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCCCC3C)c(=O)c21,0,0.09516985,22813 -213032,COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)c1,0,0.30018982,9472 -213055,Cc1c(Cl)cccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1,0,0.15442665,19468 -213071,COC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cn1C,0,0.056808565,23552 -213091,COc1ccccc1/C=N/NC(=O)c1cccc(NC(=O)c2ccccc2C)c1,0,0.5903824,1733 -213095,CCC(C(=O)NCc1ccco1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O,0,0.4753441,3505 -213111,O=C(COCc1cc(-c2cccs2)on1)NC1CCCCC1,0,0.13679485,20651 -213115,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCN1CCOCC1,0,0.25099358,12480 -213121,CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1,0,0.27409595,10924 -213123,Cc1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C)C(=O)c1cccnc1O2,0,0.42840064,4658 -213137,COC(=O)c1c(Sc2ccccc2)c2ccccc2n1C,0,0.19606178,16391 -213155,CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1,0,0.51835215,2787 -213165,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c(C)c1,0,0.2530734,12327 -213169,CC1CCCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1,0,0.25503105,12179 -213172,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)c1,0,0.18819842,16984 -213174,CC(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.26340714,11641 -213202,COc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(OC)cc3OC)c2)cc1,0,0.650808,1099 -213206,O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.32011458,8488 -213242,Cc1c(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C,0,0.048225716,23596 -213245,Cc1noc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1Cl,0,0.23011854,13944 -213247,O=C(Nc1cccnc1)c1cc2c(s1)-c1ccccc1OC2,0,0.5415827,2410 -213249,CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.29681075,9662 -213250,CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)NC1c1ccc(O)c(O)c1,0,0.27886674,10649 -213252,CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1,0,0.14185494,20317 -213262,CCc1ccccc1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,0,0.22605,14244 -213267,C#CCn1c(CCNC(=O)c2ccco2)nc2ccccc21,0,0.23136443,13849 -213270,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1,0,0.24513002,12902 -213276,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1,0,0.29087585,9954 -213278,Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2C)c1,0,0.57468617,1922 -213282,COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1,0,0.30344793,9301 -213284,COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.14899856,19859 -213298,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1OC,0,0.40884978,5190 -213304,CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1,0,0.24453041,12951 -213311,Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCC1,0,0.4535583,3990 -213322,CC(C)Oc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1,0,0.208758,15474 -213340,Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.29506397,9745 -213351,CC(C)Cc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3F)nc2s1,0,0.077761635,23290 -213372,COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1,0,0.1400351,20440 -213394,COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC,0,0.30500612,9225 -213397,CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,0,0.26746964,11353 -213417,CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(N4CCCCC4)CC3)nnc12,0,0.07444081,23352 -213418,Cc1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)n1,0,0.4591144,3867 -213432,CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.29196098,9893 -213437,CCOc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.22246768,14471 -213441,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCC(C)CC3)n2n1,0,0.18535563,17198 -213442,CCN(C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1,0,0.09726866,22747 -213455,CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.31956783,8507 -213462,COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NC1CCCCC1C,0,0.39052233,5755 -213484,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F,0,0.11938953,21711 -213492,Cc1[nH]c2ccc(C(=O)NCCCN3CCCC3)cc2c1C,0,0.360625,6773 -213493,CCOc1ccc(-n2nc(C(=O)NC3CCCCC3)c3ccccc3c2=O)cc1,0,0.3033171,9319 -213510,CCCC1=Nc2cc(C(=O)NCCCN3CCOCC3)ccc2Sc2ccccc21,0,0.6072235,1525 -213532,CCOc1ccc(CCNS(=O)(=O)c2cn(C)cn2)cc1OCC,0,0.25619665,12110 -213544,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCC(=O)N2CCCCCC2)cc1,0,0.17824267,17732 -213584,CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCOC(C)C)C(=O)CS3)CC1,0,0.05952538,23533 -213603,O=C1CCN(CCc2ccccc2)CCN1[C@H](CO)Cc1ccccc1,0,0.3431334,7441 -213607,Cc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c(C)c1,0,0.30910024,9017 -213609,CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NC1CCCCC1,0,0.15486108,19431 -213615,COCc1c(C(=O)N/N=C/c2ccc(C)o2)nnn1-c1nonc1N,0,0.35611248,6931 -213617,Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1,0,0.18470106,17243 -213618,Cc1ccccc1CNC(=O)C1CCCN(c2cnccn2)C1,0,0.1857867,17164 -213631,COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1,0,0.29843023,9578 -213637,Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccccc2)c1C(=O)N1CCCCC1,0,0.27056795,11169 -213644,CC(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)c1ccccc1,0,0.36206853,6723 -213662,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.12572964,21358 -213685,COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.40633118,5262 -213688,Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1C,0,0.4560765,3928 -213703,CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c1,0,0.26657826,11411 -213734,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3)cc2c1C,0,0.360625,6774 -213778,CCN(CC)CCCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.22284998,14453 -213788,CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.3080023,9065 -213789,COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1OC,0,0.16184469,18908 -213792,Cc1ccc(-c2nc(CS(=O)CC(=O)NCCN3CCCCCC3)c(C)o2)cc1,0,0.11435975,21980 -213796,Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1,0,0.24368207,13006 -213826,COc1cccc(-c2noc(CCCC(=O)NC3CCCC3)n2)c1,1,0.17613368,17894 -213838,Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)cn1,0,0.25960472,11887 -213874,Cc1nn(C)c(C)c1CN(C(=O)C1CCC(=O)N(C2CCCCCC2)C1)C(C)C,0,0.07157078,23403 -213879,COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.33351088,7864 -213881,CCC1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1,0,0.14933392,19841 -213890,O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)C1CCCC1,0,0.18612562,17139 -213899,CC(=O)CCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1,0,0.11468666,21967 -213916,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C)on3)C2)cc1C,0,0.23503685,13603 -213951,COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC1,0,0.24195051,13118 -213953,CCN1CCN(C(=O)CCc2nnc(CCc3ccc(OC)cc3)o2)[C@@H](C)C1=O,0,0.11602592,21898 -213976,COc1ccc(OCc2cc(C(=O)NCC3CCCCO3)no2)c(Cl)c1,0,0.29060242,9966 -213979,O=C(c1ccsc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.1326341,20946 -213983,COc1ccc(C(=O)NC2CC2)cc1OC1CCN(C(C)CSC)CC1,0,0.15505442,19418 -213991,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.27494648,10869 -213998,COc1cccc(O)c1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1,0,0.3551463,6964 -214015,COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nccs3)cc2)CC1,0,0.1205065,21651 -214028,CSc1ccccc1OCc1cc(C(=O)N2CCN3CCCC3C2)no1,0,0.09257297,22892 -214033,O=C(Nc1ccnn1C1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccccc1,0,0.4011091,5407 -214048,CCc1ccc(S(=O)(=O)c2cn(C)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.47215107,3562 -214049,CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,0,0.14073902,20392 -214067,O=C(COc1ccc(Br)cc1)NC1CC1,0,0.2177699,14851 -214071,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)c1,0,0.19382036,16561 -214074,O=C1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CC1CCCCC1,0,0.118734315,21747 -214079,Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.30899447,9026 -214115,O=C(NC(=S)N1CCCC1)c1cccc([N+](=O)[O-])c1,0,0.38719586,5864 -214118,COc1ccccc1N(CC(=O)NC1CC2CCC1C2)S(=O)(=O)c1ccc(C)cc1,0,0.3253362,8245 -214126,COC(=O)c1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.28806394,10109 -214129,CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N3CCC(C)CC3)cc2CC1C,0,0.15153338,19683 -214132,COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OC,0,0.2708596,11149 -214136,CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1,0,0.11828734,21774 -214146,Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)cc1,0,0.25148028,12441 -214156,O=C(N/N=C/c1ccco1)c1cccc(NC(=O)c2cccc(Cl)c2)c1,0,0.5452593,2347 -214164,CCCCc1nc2cc(C(=O)N3CCCC(OCCC)C3)ccc2o1,0,0.17777342,17765 -214168,CC1CN(C(=O)c2cc(COc3c(F)cccc3F)on2)CCN1C,0,0.14021604,20430 -214170,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1,0,0.1259726,21338 -214173,Cc1nc2ccc(C(=O)N3CCCC(CO)(Cc4ccc(F)cc4F)C3)cc2nc1C,0,0.4946192,3169 -214185,COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc1,0,0.12030623,21658 -214211,CC(=O)Nc1ccc2[nH]ccc2c1,0,0.3253372,8244 -214243,COc1cccc(CN2CCc3ccc(NC(=O)CCc4ccc(C)cc4)cc3C2)c1O,0,0.4834353,3350 -214247,CC1(C(=O)N/N=C/c2ccc3c(c2)OCO3)CC1(Br)Br,0,0.31222183,8868 -214277,COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,0,0.1984912,16205 -214278,O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCOc4ccccc43)ccc2N1,0,0.46556026,3710 -214298,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C(C)=O)cc4)ncn3n2)cc1,0,0.3191898,8524 -214313,CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3OC)SC2=S)CC1,0,0.36568734,6601 -214319,CC(Oc1ccc(F)cc1)C(=O)N1CCN(c2ncccn2)CC1,0,0.16426739,18720 -214332,COc1ccccc1-c1sc2ccccc2c1-c1ccc(C(C)=O)cc1,0,0.830637,191 -214336,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12,0,0.5968122,1664 -214337,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc21,0,0.2047481,15754 -214339,CCCc1ccc2oc(C(=O)NCCN3CCCC(O)C3)c(C)c2c1,1,0.21860664,14778 -214342,CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.24944331,12609 -214353,CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Cl)ccc3O)nnn2-c2nonc2N)CC1,0,0.836177,183 -214374,Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1,0,0.17720485,17805 -214377,COc1ccc([C@@H](C)NC(=O)c2ccc3oc(C(C)C)nc3c2)cc1,0,0.45681047,3915 -214380,COCCN1CC(CNC(=O)c2cc(COc3ccccc3SC)on2)CC1=O,0,0.17867216,17696 -214402,CC(C)c1cc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)on1,0,0.12245264,21533 -214418,CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3C)c3ccccc23)C1=O,0,0.2099005,15404 -214425,COCc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1,0,0.22877319,14042 -214430,COc1ccc(C(=O)N2CCCCCC2)cc1OC1CCN(C(C)=O)CC1,0,0.120721824,21642 -214431,Cc1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)n1,0,0.2277177,14130 -214439,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.10551361,22423 -214443,Cc1ccc(C)c(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c1,0,0.27962852,10615 -214461,O=C(NCCN1CCCCC1)c1cc(COc2c(F)cccc2F)on1,0,0.26748177,11352 -214482,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.12277591,21519 -214500,COc1ccccc1CN1CC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC1=O,0,0.15845063,19142 -214506,O=C(Nc1ccnn1C1CCN(C2CCCCC2)CC1)c1ccccc1,0,0.23686893,13441 -214511,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.16722326,18509 -214516,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3CCOC(C)(C)C3)cc2)CC1,0,0.111737,22154 -214517,CSc1ccccc1C(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1,0,0.14696687,20002 -214519,Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)c1,0,0.22895943,14024 -214527,COc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1,0,0.16455643,18699 -214535,CCn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c(C)n1,0,0.20199211,15957 -214536,COc1ccc(C(=O)NCCc2ccccc2F)cc1OC1CCN(C(C)=O)CC1,0,0.13534524,20759 -214537,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1,0,0.10406597,22483 -214545,CN(Cc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)s2)C1,0,0.2584171,11966 -214549,Cc1n[nH]c(C)c1CCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.11573229,21911 -214552,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cnccn2)cc1,0,0.117174335,21840 -214574,CCN1C(=O)CC(NC2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O,0,0.11238679,22114 -214581,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccc(F)cc2)CC1,0,0.19631149,16362 -214599,COc1ccc(C(=O)N2CCCC(CNC(=O)c3ccccc3Cl)C2)o1,0,0.2233372,14429 -214602,CCCCc1nc2cc(C(=O)NC(C)c3cnn(C)c3)ccc2o1,0,0.2413586,13158 -214613,O=C(Nc1cccc(-c2ccc(F)cc2)c1)C1CCCN(C(=O)c2cscn2)C1,0,0.14556699,20081 -214614,CC(C)n1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1,0,0.20046227,16068 -214629,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccccn3)C2)CC1,0,0.16382925,18745 -214636,CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0,0.23088807,13888 -214639,O=C(COc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1,0,0.09683758,22754 -214642,CCC1C(=O)NCCN1C(=O)c1cc(COc2cc(C)ccc2C)on1,0,0.25914887,11924 -214654,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)cc1OC,0,0.2512461,12463 -214657,COCCC1CCCCN1C(=O)c1cc(COc2ccc(C)nc2)on1,0,0.23607846,13506 -214661,O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCC1CCOCC1,0,0.11976645,21684 -214687,CC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)n[nH]1,0,0.14729005,19980 -214697,CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,0,0.13969086,20461 -214707,COc1ccc(NC2CCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)C2)cc1,0,0.29930702,9518 -214709,COc1ccc(C(=O)N(C)Cc2ccon2)cc1OC1CCN(C(C)C)CC1,0,0.16738144,18496 -214727,O=C(NCCc1ccncc1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1,0,0.5206476,2745 -214745,CN(Cc1nccn1C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.2170178,14895 -214747,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCCc1ccccc1Cl,0,0.09628184,22777 -214767,CCn1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cn1,0,0.26058683,11817 -214770,O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCCCC1,0,0.16573009,18617 -214771,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.2200285,14664 -214772,O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1,0,0.50964,2928 -214773,CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.19439906,16515 -214777,O=C(c1cc2cc(Br)ccc2o1)N1CCN(c2ccccc2)CC1,0,0.5080258,2953 -214792,COc1ccc(NC2CCCN(C(=O)c3ccc4nccnc4c3)C2)cc1OC,0,0.28178433,10484 -214806,CCC1COCCS(=O)(=O)N1Cc1ccc(F)cc1,0,0.21832825,14792 -214827,CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.22410798,14370 -214828,CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F,0,0.17880991,17685 -214833,Cc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1,0,0.1899568,16864 -214836,CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O,0,0.17615724,17892 -214847,CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)OCC,0,0.12216467,21554 -214853,O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(Cl)cc1,0,0.35318664,7044 -214880,CC1CCCN(CCCNC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)C1,0,0.092658766,22888 -214910,O=C1CCCN2N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)SC2=N1,1,0.16682996,18536 -214912,Cc1ccc(-c2noc(CCC(=O)NC3CCCC3)n2)cc1,0,0.116363816,21880 -214913,Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3ccccc3O)ccc12,0,0.7853049,331 -214920,O=C1CN(C(=O)NCC(=O)N2CCCC2)c2ccccc2N1,0,0.10914071,22267 -214939,O=C(NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.14036499,20420 -214965,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCC3=O)cc2)c1,0,0.27458727,10895 -214981,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1,0,0.27129936,11116 -214997,COc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.5199166,2756 -215022,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.3186448,8548 -215033,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1,0,0.15333447,19551 -215034,O=C(CCN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1,0,0.10235464,22558 -215036,COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15774338,19200 -215048,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc(OC)c1,0,0.18717545,17063 -215051,O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Cl)cc1,0,0.25789046,11994 -215060,COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10412629,22476 -215076,Cc1ccc(C)c(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1,0,0.3620291,6726 -215084,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1,0,0.1715557,18200 -215104,Cc1c(OC(C)C(=O)NCC(O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3,0,0.2180387,14828 -215109,COc1cccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)c1,0,0.42695227,4696 -215126,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(F)c(Cl)c1,0,0.26548102,11496 -215127,COCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1,0,0.22551396,14276 -215155,O=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1,0,0.62559116,1328 -215167,O=C(Oc1ccc2ccc(=O)oc2c1)c1ccco1,0,0.34945887,7196 -215202,CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(=O)O)CO1,0,0.13429014,20835 -215206,O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC1CCS(=O)(=O)C1,0,0.4181386,4918 -215257,CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.2482637,12687 -215262,Cc1c(C)c2ccc(OCC(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2oc1=O,0,0.15022832,19780 -215266,CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3,1,0.08826396,23024 -215273,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1,0,0.11794305,21792 -215277,CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.108140774,22307 -215281,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1,0,0.18653457,17105 -215283,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1,0,0.124788195,21412 -215293,O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOCC1,0,0.16855983,18414 -215316,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1,0,0.107848264,22322 -215321,CN1CCC(NC(=O)c2cccc(Oc3ccccc3)c2)CC1,0,0.2963377,9688 -215332,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1,0,0.25361565,12291 -215354,O=C(NC(=S)Nc1ccccn1)c1ccc(-c2ccccc2)cc1,0,0.43659133,4441 -215370,COc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0,0.16182405,18909 -215371,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCCC2=O)c1C,0,0.27020463,11199 -215387,O=C1CCCN1CCCNS(=O)(=O)c1ccccc1,0,0.18968786,16881 -215393,COc1ccc(NC(=O)CN2CCN(C(=O)C3CCCO3)CC2)c(OC)c1,0,0.098065324,22718 -215395,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2cccc(Cl)c2)CC1,0,0.23930514,13288 -215412,Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1,0,0.19634636,16359 -215425,Cc1cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl,0,0.2668408,11393 -215433,CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1,0,0.174011,18049 -215462,Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1,0,0.18031028,17571 -215475,CC(C)(C)n1c(O)c2ccc(C(=O)N=NC(=O)c3ccccc3)cc2c1O,0,0.37524456,6257 -215476,NS(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.35989472,6801 -215482,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.34933448,7202 -215497,O=C(Nc1ccon1)c1ccc(Br)s1,0,0.28517956,10276 -215503,COC(=O)c1cc(C)sc1NC(=O)c1ccco1,0,0.19597313,16398 -215531,CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccccn2)CC1,0,0.29628685,9691 -215537,Cc1cc(Cl)c(S(N)(=O)=O)cc1OCC(=O)NC1CCCCC1,0,0.18264672,17377 -215539,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1c(F)cccc1Cl,0,0.112034954,22138 -215586,COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1Br,0,0.25105256,12476 -215599,O=[N+]([O-])c1ccccc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.22332327,14430 -215605,COc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1,0,0.19398478,16548 -215608,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.14272113,20261 -215615,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.22392805,14386 -215621,COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N2CCOCC2)cc1,0,0.115050875,21948 -215638,O=C(CC1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1,0,0.18225946,17415 -215649,Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1,0,0.16780445,18466 -215700,C=CCc1ccccc1OCC(=O)NNC(=S)NCc1ccccc1,0,0.42100108,4840 -215710,Cc1csc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)n1,0,0.21605726,14982 -215711,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(F)cc2)cc1,0,0.1993945,16129 -215759,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCN1CCOCC1,0,0.16478625,18676 -215761,CC(C)C(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,0,0.07205357,23397 -215773,COc1ccc(C(C)C)cc1S(=O)(=O)NC1CCCC1,0,0.18195383,17442 -215785,COc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)cc1,0,0.34063476,7559 -215813,Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1,0,0.39820522,5495 -215815,CCc1cc(C(=O)OC)c(NC(=O)CSc2nccn2C)s1,0,0.22770588,14132 -215837,O=C(NC1CCCN(Cc2ccccc2F)C1)c1cccs1,0,0.20623216,15659 -215853,O=C(COc1ccc(F)cc1)Nc1nc2c(s1)CCCC2,0,0.24176124,13129 -215858,O=C(C1CCC(=O)N(C2CC2)C1)N1CCC(Oc2ccccc2F)CC1,0,0.15648182,19307 -215859,Cc1ccccc1-n1ncc(C(C)NS(=O)(=O)c2sccc2C)c1C,0,0.37924975,6111 -215860,O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1,0,0.25825137,11975 -215882,Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)c1C,0,0.2774263,10738 -215886,COc1cc(C(=O)NCc2nc(C)cs2)ccc1OC1CCN(C(C)=O)CC1,0,0.11058931,22196 -215891,O=C(c1cccs1)N1CCCC(CO)(CCc2ccccc2)C1,0,0.1676663,18479 -215930,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C,0,0.17449021,18016 -215932,CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1Cl,0,0.22983228,13969 -215941,O=C(Nc1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1,0,0.0990659,22673 -215980,C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1,0,0.19899206,16159 -215985,CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1,0,0.17707564,17817 -215998,CC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.11181033,22151 -216002,CC(C)(C)c1cc(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)n1,0,0.15514,19410 -216009,CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1C,0,0.13522932,20767 -216014,CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1,0,0.22817118,14090 -216027,COc1ccccc1NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.1675581,18487 -216028,CN1CCN(C(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)CC1,0,0.09333946,22872 -216031,N/C(=N\OC(=O)c1cccc(F)c1)c1ccccn1,0,0.2921607,9886 -216032,COc1ccc(OC)c(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)c1,0,0.25933042,11909 -216040,COc1ccc(CCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.15159173,19676 -216060,COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.14895582,19864 -216065,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1OC,0,0.2859499,10228 -216082,O=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.42733067,4691 -216099,O=C(Nc1ccccc1)c1ccc(-n2cnnn2)cc1,0,0.33360815,7858 -216102,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC1CCC(C(=O)O)CC1,0,0.10296487,22534 -216120,COc1cccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)c1,0,0.22906113,14018 -216134,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2nc[nH]c2c1,0,0.8396731,176 -216146,Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])c2ccncc2)cc1,0,0.7171411,623 -216162,COc1ccc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)cc1[N+](=O)[O-],0,0.32848498,8082 -216181,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1,0,0.32134187,8425 -216183,CCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O,0,0.1998383,16103 -216189,CCCCc1c(O)nc(SCC(=O)Nc2ccc(C)cc2)n(-c2ccc(OC)cc2)c1=O,0,0.20536336,15710 -216191,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccs1,0,0.3365544,7727 -216193,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O,0,0.19884625,16171 -216208,COc1ccc(-c2csc(NC(=O)CN3C(=O)C4CCCCC4C3=O)n2)cc1OC,0,0.11297402,22069 -216210,CCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1,0,0.11028062,22211 -216234,O=C(CNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1,0,0.15791065,19191 -216237,CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1,0,0.5533238,2210 -216260,Cc1cc(OC(C)C(=O)N[C@H](C(=O)O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3,0,0.13212398,20979 -216267,COc1cccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.15474541,19441 -216278,CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1,0,0.69755524,737 -216281,Cc1ccc2nc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)sc2c1,0,0.6760837,885 -216293,CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)OC(C)(C)C)CC1,0,0.31724063,8614 -216312,COc1ccc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.28384507,10370 -216317,CC1(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1(Cl)Cl,0,0.12399425,21451 -216321,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.11453563,21974 -216326,CC(=O)c1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.3099332,8970 -216329,CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)N1CCOCC1,0,0.07411966,23359 -216330,COc1ccc(OCC(=O)N2CCCC2=O)c([N+](=O)[O-])c1,0,0.13075724,21069 -216397,CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1,0,0.14876218,19879 -216416,CC12CCC(=O)N1C(C(=O)Nc1ccc(F)cc1)CS2,0,0.08762371,23044 -216429,COc1ccccc1C(=O)N1CCN(C(=O)c2oc3ccc(C)cc3c2C)CC1,0,0.50765896,2957 -216437,CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccncc1,0,0.06069972,23519 -216450,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccccc1F,0,0.27312586,10979 -216455,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4sc(C)nc4C)C3)ccc2c1,0,0.45823517,3880 -216458,CC(C)(CO)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.16712978,18516 -216484,O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(c2ccccc2O)CC1,0,0.4599322,3846 -216499,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1cccc(F)c1,0,0.22868685,14047 -216501,Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,0,0.08935755,22985 -216507,CCN(C(=O)CSc1ncccn1)C1CCS(=O)(=O)C1,0,0.15831567,19154 -216510,CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc3c(c1)OCO3)C2=O,0,0.13944884,20483 -216515,Cc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1,0,0.16249001,18850 -216529,Cc1cccnc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.42052317,4856 -216561,Cc1c(C(=O)NCc2nnc(-c3ccccc3)o2)oc2c(F)cccc12,0,0.1775953,17777 -216569,Cc1ccc2c(C)c(C(=O)N(C)CCC3CCCCO3)oc2c1C,0,0.33916587,7620 -216582,Cc1ccc(NC2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1C,0,0.11385034,22017 -216615,CC(C)c1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1,0,0.088023834,23032 -216618,COc1ccc(NC2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC,0,0.09004643,22970 -216626,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1,0,0.21535155,15027 -216629,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC(C)O1,0,0.21206258,15248 -216636,CC(OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NCc1ccccc1,0,0.14173853,20330 -216653,COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CSc2ccccn2)cc1,0,0.28403184,10354 -216658,COc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1,0,0.21974829,14687 -216661,CCN(CCn1cccn1)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.08867524,23006 -216676,O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc(Br)c1)c1ccco1,0,0.17597105,17909 -216685,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1,0,0.30482706,9234 -216695,O=C1CCC(C(=O)N2CCC(O)CC2)CN1CCc1ccc(Cl)cc1,0,0.12395327,21458 -216730,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.20120001,16004 -216748,CN(CCOc1ccc(Cl)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.22726984,14168 -216766,Cc1cc(C)n(CCCNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1,0,0.1280751,21208 -216767,Cc1cccc(CCNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)n1,0,0.11153258,22161 -216770,O=C(NCCC1=CCCCC1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.11342472,22044 -216792,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.22081606,14587 -216796,COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)cc3)C2)cc1,0,0.24723278,12760 -216799,O=C(NCCc1ccccc1)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.15635502,19319 -216807,Cc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)s1,0,0.16805822,18445 -216819,COc1ccc(OCc2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c(Cl)c1,0,0.19483517,16485 -216825,Cc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.10712094,22350 -216828,Cc1ccc2nccc(C(=O)N3CCCC(Nc4ccc(F)cc4)C3)c2c1,0,0.31402647,8788 -216842,O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)cc2)C1,0,0.084770694,23117 -216843,CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccco1,0,0.22371864,14400 -216845,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1,0,0.07985416,23236 -216862,CCOC(=O)CC1CCCCN1C(=O)c1ccc2nc(CCOC)oc2c1,0,0.27344868,10963 -216867,Cc1ccc(NC2CCCN(C(=O)c3cn(C)c4ccccc34)C2)cc1C,0,0.3618637,6731 -216868,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.22687979,14183 -216890,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)C(C)(C)C)CC1,0,0.18531348,17203 -216907,CC(C)Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)no1,0,0.19874729,16180 -216912,Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c1,0,0.32708192,8155 -216913,COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C,0,0.49059016,3249 -216919,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)CC1,0,0.1650271,18658 -216936,COCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)o1,0,0.29576695,9706 -216950,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccc1F,0,0.18619564,17133 -216955,Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1,0,0.2113626,15298 -216970,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccccc2O)CC1,0,0.48448575,3336 -216980,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1,0,0.09640176,22764 -216981,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.2036879,15833 -216988,COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.15880418,19108 -216990,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.1636518,18758 -216998,Cc1ccccc1CNC(=O)C1CCC(=O)N(CC2CCCCC2)C1,0,0.08531508,23099 -217005,CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(C)o2)cc1OCC,0,0.15588892,19353 -217037,CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccc2C)cc1,0,0.3122069,8869 -217039,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.401019,5410 -217067,CC(C)CN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1,0,0.22100759,14573 -217089,Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.245994,12842 -217125,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.08899623,22996 -217129,CCOc1ccccc1C(=O)NCC(=O)OCCOc1cccc(Cl)c1,0,0.21777333,14850 -217132,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1,0,0.1253033,21382 -217143,O=C(CN1CCOC1=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.07798169,23284 -217144,CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cncs3)C2)c1,0,0.16848585,18422 -217145,COc1ccc(N2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)C(C)C2)cc1,0,0.09978346,22645 -217176,O=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1,0,0.13584201,20722 -217179,CSCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.15327947,19553 -217180,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)cc2)C1,0,0.13593493,20717 -217182,O=C1CCCCN1CCCC(=O)N1CCCC(Nc2ccccc2)C1,0,0.1035038,22512 -217188,COc1ccc(Cc2nc3ccc(C(=O)N4CCOCC4)cc3o2)cc1,0,0.37195244,6386 -217219,COc1cc(C(=O)NC(C)CCn2cccn2)ccc1OC1CCN(C(C)=O)CC1,0,0.08844329,23019 -217226,COc1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1,0,0.16911645,18384 -217233,CC(=O)c1cccc(OCc2cc(C(=O)N3CC4C[C@@H]5CC3C[C@H](C4)C5)no2)c1,0,0.27151525,11093 -217248,COCC(C)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1,0,0.19759633,16271 -217249,CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)cn1,0,0.43273705,4548 -217253,CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCCC3)c2)CC1,0,0.122035965,21565 -217256,O=C(NCCOc1ccccc1F)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.1393306,20489 -217265,COc1cc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)ccc1F,0,0.19054815,16814 -217273,COCC1CCCCN1C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1,0,0.5281295,2635 -217278,CC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)no1,0,0.10904494,22275 -217284,O=C(NC1CC1)C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1,0,0.19275755,16655 -217285,Cc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4Cl)C3)no2)cc1C,0,0.35351437,7037 -217298,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)c(OC)c1,0,0.23191996,13805 -217308,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1,0,0.105210304,22434 -217313,CSCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1,0,0.1460161,20060 -217339,O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.10432119,22470 -217341,O=C(c1ccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)cc1)N1CCCC1,0,0.23338935,13713 -217348,O=C(Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1)c1cccc(F)c1,0,0.2100501,15397 -217364,CC1CCCCN1C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1,0,0.19456783,16503 -217377,COc1ccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c2ccccc12,0,0.38856685,5817 -217383,COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)on3)C2)cc1F,0,0.23566815,13544 -217388,Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)n1,0,0.115219265,21944 -217389,CC(=O)c1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1,0,0.35976544,6807 -217393,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1C,1,0.3344874,7818 -217395,C#CCN(C(=O)c1cc(COc2ccc(C)c(C)c2)on1)C1CCCCC1,0,0.2917922,9904 -217398,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.112191826,22130 -217406,CCc1ccc(OCC(=O)NCC(c2ccc(Cl)cc2)N2CCCCC2)cc1,1,0.35205707,7082 -217412,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(C)CC4)ncn3n2)cc1,0,0.20010956,16088 -217444,COc1cccc(OCc2cc(C(=O)NCc3cnc4ccccn34)no2)c1,0,0.21561073,15011 -217449,O=C(c1ccccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1,0,0.1276535,21237 -217456,CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)cc1,0,0.19605735,16392 -217488,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCC1c1cccnc1,0,0.21833406,14790 -217494,CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)NCCC(C)C)CC3)cc21,0,0.13712826,20632 -217509,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21,0,0.31060702,8936 -217546,O=C(COc1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O,0,0.49833307,3103 -217548,O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.1705943,18263 -217550,O=C(Nc1cccc(O)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.3588847,6834 -217577,O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3CCCCC3C2=O)c1,0,0.1810175,17519 -217578,COc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCC3)C2)cc1OC,0,0.14728117,19982 -217580,O=C(CCC1CCN(C(=O)c2ccco2)CC1)NCc1ccc(F)cc1,0,0.10035241,22623 -217586,COc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1,0,0.1774842,17785 -217591,Cc1cc(C)c2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1,0,0.23187335,13810 -217597,O=C(CCC(=O)Nc1ccc(Cl)cc1)N/N=C/c1ccc2c(c1)OCO2,0,0.46305898,3766 -217609,COc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1,0,0.2871211,10161 -217610,COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1,0,0.22555956,14272 -217620,Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc(C)c1C,0,0.16720669,18510 -217622,CCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.11419891,21994 -217623,O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,0,0.20100378,16020 -217634,Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCN2CCCCC2=O)cc1,0,0.24228868,13098 -217645,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1,0,0.3999497,5444 -217654,O=C(OCc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1,0,0.26110438,11784 -217658,Cc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)o1,0,0.3141113,8780 -217662,Cc1cccc(C(C)C)c1NC(=O)c1c(-c2ccccc2)noc1C,0,0.49862567,3098 -217665,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1,0,0.19165882,16722 -217681,COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCCC3CCO)cc2)CC1,0,0.16168033,18921 -217684,COc1ccc(OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.25520697,12170 -217686,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)cc1=O,0,0.17679006,17846 -217691,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1Br)OCO2,0,0.547789,2297 -217692,CCCc1ccc(OCCNC(=O)c2ccco2)cc1,0,0.17177391,18187 -217695,O=C(CCC(=O)Nc1ccccc1)N/N=C/c1cccnc1,0,0.21620643,14967 -217721,CC(C)Oc1cc(C(=O)NC2CCCCC2)c2ccccc2n1,0,0.27575234,10829 -217722,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccccc1F,0,0.4524375,4020 -217729,CN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.26084903,11797 -217750,COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,0,0.4625686,3777 -217754,CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NC)o2)cc1,0,0.41808566,4919 -217758,CC(NC(=O)c1ccc(Br)o1)C1CC2CCC1C2,0,0.12990715,21111 -217771,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C#N)cc1F,0,0.32617348,8210 -217777,O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)NC1CCCCC1,0,0.1975784,16273 -217783,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3CCCO3)cc2)cc1,0,0.24752423,12732 -217784,CCOc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0,0.28480583,10304 -217787,O=C(NC(=S)Nc1cccc(Cl)c1Cl)C1CC1,0,0.34475234,7389 -217789,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1[N+](=O)[O-],0,0.41906062,4894 -217807,O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2ccccc2)cc1,0,0.46991965,3605 -217813,COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1,0,0.2740253,10928 -217814,Cc1cc(C)n(CC(=O)NC2CCCc3c2cnn3-c2ccccc2F)n1,0,0.29040626,9972 -217826,Cc1ccc(C)c(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1,0,0.719542,607 -217835,CN(Cc1nccs1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.15999795,19021 -217847,CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1,0,0.14547576,20090 -217894,Cc1ccc(OCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1C,0,0.2848565,10298 -217936,Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,0,0.22390689,14388 -217937,Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.1455281,20085 -217944,COc1cccc(N2CC(C(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)c1,0,0.20235333,15924 -217953,CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCC3c3cccnc3)no2)cc1,0,0.20617647,15662 -217958,CCCc1ccc2oc(C(=O)N3CCN(c4cnccn4)CC3)c(C)c2c1,0,0.29955235,9503 -217982,CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)CC1,0,0.1383387,20548 -217984,NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21,0,0.093751706,22856 -217986,Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)s1,0,0.75837183,436 -217991,CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O,0,0.22867715,14049 -218012,O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccccc1Br,0,0.16311705,18801 -218013,CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1,0,0.26932928,11248 -218023,CN(Cc1nc2ccccc2n1C)C(=O)c1ccco1,0,0.22050175,14621 -218043,Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1,0,0.16880861,18402 -218044,COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1OC,0,0.20265985,15899 -218048,O=C(O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1,0,0.22482839,14321 -218050,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccco1,0,0.18969539,16880 -218065,CCOc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1,0,0.61860037,1397 -218078,COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21,0,0.13864796,20535 -218082,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1ccccc1O,0,0.7734916,379 -218094,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(Cl)cc1,0,0.2189767,14747 -218101,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCOCC2)cc1,0,0.1676864,18475 -218105,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.19893786,16166 -218106,O=[N+]([O-])c1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1,0,0.27810684,10695 -218115,CN(CC(=O)Nc1ncn[nH]1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.18274511,17371 -218127,COc1ccc(OCCCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)cc1,0,0.22042328,14626 -218144,Cn1cccc1C(=O)N1CCc2ccccc2C1,0,0.24298872,13051 -218147,O=C(COc1ccccc1F)NNC(=O)c1cccc(-n2cccc2)c1,0,0.23522936,13590 -218158,Cc1ccc(C(=O)NCc2nc3ccccc3[nH]2)o1,0,0.34612384,7327 -218163,Cc1cc(C)c(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1,0,0.14935446,19835 -218167,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1,0,0.19884774,16170 -218171,O=C(NCCC1=CCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.10337894,22515 -218178,O=C(COc1ccccc1Cl)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.27132168,11113 -218191,CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(OC)cc3c2C)c(=O)[nH]c1=O,0,0.17666753,17858 -218195,O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0,0.2198732,14679 -218207,CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCCC1C,0,0.062063266,23504 -218236,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1,0,0.17081164,18248 -218260,CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC(C)O1,0,0.09544261,22807 -218267,COc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(OC)c1,0,0.15780622,19196 -218275,CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CCNC(C)=O)sc2c1,0,0.40810636,5206 -218290,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.16265914,18838 -218316,COc1ccc(CCNC(=O)CCOc2cc(C)ccc2C)cc1OC,0,0.21515644,15045 -218328,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C(C)Sc1ccccc1,0,0.25577548,12139 -218332,Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12,0,0.15716057,19248 -218357,Cc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1,0,0.25565478,12148 -218361,COc1cc2c(cc1OC)C(C)N(C(=O)c1sccc1C)CC2,0,0.49364272,3187 -218369,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(C)C1,0,0.037644412,23626 -218387,COc1ccc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)c1,0,0.6358475,1237 -218410,COc1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1OC,0,0.18943913,16897 -218429,O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ncccc1O,0,0.42836952,4660 -218433,O=C(CCc1c[nH]c2ccccc12)Nc1ncccc1O,0,0.4226964,4803 -218437,O=C(NC1CCSc2ccccc21)c1ccccc1F,0,0.46338466,3758 -218443,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccncc1,0,0.42222783,4813 -218447,CC(C)c1c(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)nnn1-c1nonc1N,0,0.55051434,2256 -218454,COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(C)CC2)n3C)cc1,0,0.46006763,3843 -218455,CN1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1,0,0.66573274,969 -218465,CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,0,0.33186942,7941 -218471,C=CCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1,0,0.5051263,2998 -218473,CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1,0,0.43346617,4524 -218478,COc1ccc(CCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.49395195,3181 -218496,COc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1,0,0.5608303,2101 -218498,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1,0,0.1236491,21472 -218518,O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.2367467,13452 -218520,CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0,0.58553165,1788 -218521,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NCCN4CCOCC4)C(=O)N23)cc1,0,0.32707605,8156 -218526,Cc1nnc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2)s1,0,0.4261328,4719 -218531,CN(CC(=O)Nc1ccccc1Br)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,0,0.15283109,19580 -218547,C[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.2999892,9483 -218560,O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCC1CCC(C(=O)O)CC1,0,0.16903289,18389 -218582,COc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1,0,0.5974547,1656 -218587,CCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc12,0,0.10606621,22392 -218609,CC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1cccc(OC)c1)c1ccc(C)cc1,0,0.42104998,4838 -218614,C[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1F,0,0.12545246,21373 -218625,Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C,0,0.1811369,17506 -218628,O=C1C(=O)N(Cc2cccnc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.18308417,17342 -218639,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCC1CCCO1,0,0.12945393,21131 -218660,C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1,0,0.17063347,18259 -218680,Cc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.45449495,3965 -218682,O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@H](C(=O)O)c1ccccc1,0,0.1927145,16657 -218688,CCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC,0,0.29656842,9675 -218732,Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.16635804,18566 -218750,COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1,0,0.48999032,3265 -218751,Cc1ccc(SCc2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1,0,0.5571973,2155 -218764,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccccc3)CC2)cc1C,0,0.15152627,19684 -218799,CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.20233503,15925 -218859,Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1,0,0.6846078,821 -218861,CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NC(C)c2ccccc2)C(C)C)CC1,0,0.12493932,21404 -218862,CC1CCN(C(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)CC1,0,0.11886665,21736 -218865,CN(Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N)c1ccccc1,0,0.62643945,1321 -218867,CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1,0,0.59759396,1655 -218871,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Br)cc1,0,0.2778512,10712 -218872,CC(C)[C@@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O,0,0.26668367,11401 -218879,CC(C)c1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.12622532,21319 -218880,CCOc1ccc(NC(=O)CCNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,0,0.14216733,20298 -218881,Cc1ccc(S(=O)(=O)N2CN(CC3CCCO3)c3nc4ccccc4nc32)cc1,0,0.45260558,4018 -218892,Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1,0,0.1874724,17042 -218897,COc1cc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc(OC)c1OC,0,0.26044556,11824 -218903,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1OC,0,0.3723232,6369 -218921,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCc1cccnc1,0,0.24624032,12828 -218922,Cc1cc(OCC(=O)NCc2ccncc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.26116374,11777 -218923,COc1cc2[nH]c(C(=O)N3CCC4(CC3)OCCO4)cc2c(OC)c1OC,0,0.38412043,5964 -218934,COc1ccc(CN(C(=O)c2ccc(C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.24931547,12615 -218939,Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1F,0,0.25176662,12417 -218956,COc1cccc(CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)c1,0,0.34384304,7418 -218983,C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1,0,0.39086115,5742 -218993,CCCCc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,0,0.266268,11433 -218996,Cc1cc(C)c(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)c(C)c1,0,0.36266366,6703 -218997,Cc1ccccc1NC(=O)CSc1nc2ncc(Cl)cc2[nH]1,0,0.20617704,15661 -219010,CN(C)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.14630912,20040 -219027,Cc1ccc(-c2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.21833012,14791 -219035,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1,0,0.1547698,19437 -219036,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C,0,0.10493276,22447 -219040,CC1CC(C)CN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C1,0,0.13831902,20550 -219044,COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1OC,0,0.13570069,20730 -219062,Cc1c(C)c2ccc(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O,0,0.17004104,18313 -219069,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2OC)C(=O)[C@]31C,0,0.4054123,5288 -219071,O=C(NCCCN1CCOCC1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1,0,0.70678115,669 -219081,CCCc1nnc(NC(=O)CCC(=O)NCc2ccc(Cl)cc2Cl)s1,0,0.25782466,11997 -219104,O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.23233594,13782 -219107,C=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1,0,0.26177043,11743 -219114,CSc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,0,0.1875295,17036 -219118,NC(=O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1,0,0.15154672,19681 -219129,Cc1cc(=O)oc2cc(OCC(=O)NC3CCCC3)ccc12,0,0.22882994,14039 -219137,COc1ccccc1CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.41927117,4887 -219153,CC(C)Cc1nnc(NC(=O)CCC(=O)NCCc2ccc(Cl)cc2)s1,0,0.2450686,12907 -219154,Cc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1,0,0.13613626,20700 -219155,COc1ccc(C)cc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1,0,0.22158195,14524 -219161,CCCOc1ccc(-c2c(C(=O)N/N=C/C3CC=CCC3)nnn2-c2nonc2N)cc1,0,0.26846385,11296 -219163,COc1ccccc1CN(C)C(=O)c1sccc1-c1ccccc1,0,0.3736252,6316 -219164,COC(=O)c1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1,0,0.26383066,11606 -219191,Cc1cc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2N)n[nH]1,0,0.20908472,15452 -219192,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)n[nH]1,0,0.19626105,16367 -219207,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCCCC3)cc1,0,0.31720403,8615 -219227,CCOc1cccc(-c2c(C(=O)N/N=C/c3c(F)cccc3Cl)nnn2-c2nonc2N)c1,0,0.49002415,3264 -219256,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CCOC1,0,0.38633502,5900 -219260,CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1,0,0.16944651,18355 -219279,COc1ccc2c(c1OC)C(=O)N1C2SC(C)(C)[C@H]1C(=O)NC1CC1,0,0.22983067,13970 -219302,CC(C)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1,0,0.1477926,19947 -219307,CCc1nc(SCC(=O)NC2CCCC2)c2oc3ccccc3c2n1,0,0.3766615,6195 -219309,O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(Br)cn1,0,0.28579494,10234 -219336,O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O,0,0.32659397,8180 -219340,CCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.12119972,21612 -219345,O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.22656514,14205 -219348,COc1ccc(CN2C(=NC(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23897377,13305 -219349,COc1ccccc1N1C(=NC(=O)COc2ccccc2)SC2CS(=O)(=O)CC21,0,0.264647,11550 -219353,O=C(CCC1CCCC1)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1F,0,0.16414417,18729 -219354,COc1cccc(CN2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)c1,0,0.18232374,17411 -219380,CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(C)cc3C)CC2)s1,0,0.19040038,16829 -219384,CC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1,0,0.15714167,19250 -219401,Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1,0,0.09161503,22921 -219405,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.21028052,15383 -219412,COc1ccc(C(CNC(=O)C(CCSC)NC(=O)c2ccccc2OC)N2CCCCC2)cc1,0,0.13736913,20616 -219420,CCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O,0,0.244571,12945 -219424,COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br,0,0.2882642,10093 -219436,COc1ccc(/C=C2\SC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1,0,0.23819599,13350 -219437,CC1(C)CC(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC(C)(C)N1,0,0.3523925,7073 -219446,COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC,0,0.30970892,8981 -219447,CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccccn3)ccc12,0,0.22086379,14582 -219482,N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1,0,0.82881254,196 -219487,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc(F)c1,0,0.3410534,7543 -219488,COc1cccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3)noc2C)c1,0,0.22224897,14481 -219491,CS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1,0,0.21264412,15218 -219497,CCOc1ccc(C(=O)NCC(=O)NCCCSc2ccccc2)cc1OCC,0,0.14663067,20026 -219506,Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1,0,0.23810065,13357 -219512,CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.21914986,14735 -219513,C/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2,0,0.18239048,17405 -219532,N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1,1,0.9823843,2 -219537,Cc1oc2c(cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)c1C(=O)O,0,0.5478523,2295 -219545,CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)n(C)n1,0,0.36005595,6794 -219546,COc1ccccc1Oc1ccc(N2CC(C(=O)OCC(=O)c3ccccc3)CC2=O)cc1,0,0.22478178,14324 -219547,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1,0,0.34660655,7315 -219555,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1OC,0,0.2079851,15523 -219556,Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1,0,0.24535882,12878 -219578,Cc1cccc(NC(=S)NC(=O)c2ccco2)c1C,0,0.25561094,12152 -219581,CCOc1ccccc1NC(=S)NC(=O)c1ccco1,0,0.30070266,9449 -219607,O=C1C(=O)N(CCN2CCOCC2)C(c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.18949074,16891 -219611,COC(C(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.28441575,10331 -219632,CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.29779702,9611 -219648,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1,0,0.22679125,14188 -219667,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1,0,0.44972655,4088 -219697,Cc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1,0,0.15233403,19618 -219698,CC(C)NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21,0,0.08532201,23098 -219704,CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1,0,0.15809256,19174 -219713,Cc1ccccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15940927,19060 -219714,CC1CCCCN1C(=O)c1cc2ccccc2cc1O,0,0.37424496,6297 -219754,COc1ccc(NC(=O)CSc2nnnn2C2CC3C=CC2C3)cc1,0,0.10853122,22292 -219760,COc1cccc(NS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)c1,0,0.2646554,11548 -219764,Cc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.21121861,15310 -219772,Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2oc1=O,0,0.28118283,10525 -219775,CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1,0,0.20936556,15432 -219808,Cc1cc(OCC(=O)NNC(=O)c2cnccn2)cc(C)c1Cl,0,0.28579885,10233 -219820,CCN1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,0,0.65884674,1042 -219825,CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.26177713,11741 -219826,COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1O,0,0.24259974,13074 -219829,CN(C(=O)CSC(=O)c1ccccc1)c1ccccc1,0,0.11732043,21832 -219839,CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)N1CCCCC1,0,0.08711565,23056 -219853,COc1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.18065089,17548 -219864,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,0,0.40260226,5361 -219866,CCCOc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,0,0.22960894,13984 -219870,CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)NCc1ccccc1,0,0.12355272,21477 -219880,CS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1,0,0.22506127,14308 -219901,Cc1cc(C(F)F)nn1CC(=O)NC1CCCCCC1,0,0.20784256,15534 -219923,COc1ccccc1C(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1,0,0.19963364,16117 -219925,CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C(=O)O)CO1,0,0.12362837,21473 -219936,CC(Oc1ccccc1)C(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,0,0.24078679,13199 -219938,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3,0,0.2901043,9986 -219942,COc1cc(C)cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c12,0,0.30915028,9014 -219952,Cc1cc(OCC(=O)N2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCCC3,0,0.19626455,16366 -219975,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccccc1F,0,0.25988802,11868 -219981,O=C(Nc1cccc(-n2cnnn2)c1)c1ccoc1COc1ccc(Cl)cc1,0,0.6029763,1578 -220002,CCn1ccc(C(=O)NC2CCCC2)n1,0,0.26583406,11464 -220004,Cc1ccc(-n2c(C)nnc2SCC(=O)NC2CC2)cc1,0,0.09634842,22772 -220017,O=C(COc1ccc(/C=N/NC(=O)c2cccnc2)cc1)Nc1ccccc1,0,0.3733864,6325 -220025,Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1,0,0.51085484,2909 -220042,COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(OC)cc2)cc1,0,0.22380249,14395 -220051,COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1OC,0,0.5155655,2831 -220058,Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1,0,0.25600788,12124 -220076,CCCc1cc(=O)oc2c(C)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12,0,0.12625924,21317 -220080,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCn1ccnc1,0,0.23803547,13363 -220119,Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1C,0,0.2087488,15475 -220120,CSCCC(NC(=O)COc1ccccc1)C(=O)NCCOc1ccc(C)cc1,0,0.13904642,20513 -220121,CC(=O)Nc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1,0,0.43129197,4583 -220132,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCC1,0,0.13552509,20745 -220150,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1,0,0.10686785,22364 -220153,O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1F,0,0.21231079,15232 -220172,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1,0,0.74432015,492 -220184,CCCCOc1ccc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cc1,0,0.1711813,18218 -220186,Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)c(C)c1,0,0.18460748,17255 -220187,O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCCC1,0,0.24398363,12985 -220196,COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccc(F)cc1,0,0.1350438,20778 -220212,COc1ccc(-c2csc(NC(=O)CC(NC(C)=O)c3ccccc3)n2)cc1OC,0,0.25147218,12442 -220222,O=C(Nc1cccc(-n2cnnn2)c1)c1ccccc1Br,0,0.2882515,10094 -220226,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1,0,0.0692274,23430 -220244,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)cc12,0,0.30073056,9447 -220259,COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.0777011,23291 -220262,Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1,0,0.19958188,16118 -220269,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,0,0.1345511,20815 -220271,CC1CCCCC1NC(=O)CN1C(=O)COc2ccccc21,0,0.12778647,21231 -220286,COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Br,0,0.33525896,7781 -220298,O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1ccc(Br)s1,1,0.53229374,2565 -220305,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c1,0,0.22427444,14358 -220309,COc1cc(C(=O)N=c2sccn2C)c([N+](=O)[O-])cc1OC,0,0.46861574,3636 -220310,CC(NC(=O)c1cccnc1Sc1ccccc1)c1ccc(S(N)(=O)=O)cc1,0,0.45213893,4030 -220313,COc1ccc(CN(C)C(=O)c2ccncc2)c(OC)c1,0,0.1769991,17823 -220324,COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1,0,0.15351102,19543 -220368,Cc1ccc(NC(=O)c2sccc2C)nc1,0,0.38413012,5963 -220378,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1OCc1ccccc1Cl,0,0.3446389,7397 -220379,COc1cc(CCC(=O)NCCc2ccc(F)cc2)cc(OC)c1OC,0,0.24877259,12644 -220400,COc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1,0,0.24466953,12935 -220412,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cccc(Br)c3)c(C)nc21,0,0.19651708,16344 -220415,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.19455335,16504 -220426,Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.17819844,17735 -220428,CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC)o2)cc1,0,0.26445663,11563 -220447,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.18511641,17214 -220461,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(C)cc2)c1C,0,0.5060909,2977 -220479,O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.15925668,19071 -220485,Cc1cc(C)c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1,0,0.3716013,6399 -220489,COc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1,0,0.24658255,12809 -220491,O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1,0,0.15065639,19746 -220518,CCOc1ccc(CCNC(=O)c2cc(C)nc3ccccc23)cc1OCC,0,0.6187384,1395 -220535,COc1ccc(C(=O)OCCCOC(=O)c2ccc(OC)cc2OC)c(OC)c1,0,0.3891174,5802 -220545,Cc1ccc(C(=O)CCC(=O)NC2CCCC(C)C2C)cc1,0,0.17654812,17866 -220558,COc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1OCC(C)C,0,0.11332159,22050 -220599,Cc1ccccc1NC(=O)Cc1nc(COC(=O)CNS(=O)(=O)c2cccc(Br)c2)cs1,0,0.15390848,19516 -220618,CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCC1CCC(C(=O)O)CC1,0,0.1357438,20726 -220635,Cc1c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cccc1[N+](=O)[O-],0,0.4488476,4103 -220638,COc1cccc(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1,0,0.6167027,1423 -220675,CNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-],0,0.34621456,7322 -220681,COc1ccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1,0,0.4871606,3304 -220699,Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,0,0.34477827,7387 -220703,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.09988955,22641 -220705,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)c(C)c1,0,0.23875679,13319 -220718,Cc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,0,0.45429754,3969 -220730,O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O,0,0.28657675,10195 -220746,CCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)CC)cc1,0,0.2609306,11793 -220760,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)cc1,0,0.38371372,5980 -220777,O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(O)c(C(=O)O)c1,0,0.19403996,16544 -220790,CCn1c(SCC(=O)N2CCOCC2)nnc1C(C)NC(=O)c1ccccc1,0,0.16402113,18738 -220800,Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC(O)c3ccccc3)ccc12,0,0.2180606,14826 -220851,O=C(COC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)c1cccs1,0,0.19618265,16377 -220856,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NCCCn4ccnc4)ccc23)cc1,0,0.18931986,16907 -220866,Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,0,0.3103766,8950 -220870,O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@H](C(=O)O)c1ccccc1,0,0.15073842,19740 -220880,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12,0,0.24201804,13113 -220903,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC(F)F)cc1,0,0.20051517,16064 -220925,Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.14643942,20034 -220969,CC(C)C1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.18250611,17395 -220971,Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)cc(=O)oc2c1,0,0.38919732,5799 -220976,COc1ccccc1CCC(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.16607966,18581 -220980,O=C(COc1ccccc1[N+](=O)[O-])OCCCOC(=O)COc1ccccc1[N+](=O)[O-],0,0.28236514,10439 -220982,CN(Cc1ccc(F)cc1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.19460256,16500 -220996,CCC(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.12578812,21354 -220997,CCCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.23954122,13279 -221027,Cc1cc(OC(C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.22285083,14452 -221040,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3)c(C)nc21,0,0.18380922,17300 -221044,Cc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)c1,0,0.38231412,6025 -221058,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1C,0,0.46807405,3647 -221066,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.29053652,9968 -221073,CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.08212934,23196 -221076,COc1cccc(CNC(=O)c2cccnc2Sc2ccc(C)cc2C)c1,0,0.45291415,4006 -221081,CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc(-n2ccnc2)cc1,0,0.3222497,8379 -221091,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1,0,0.368983,6498 -221101,N#Cc1ccc(COC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.3225516,8364 -221102,COc1ccc(NC(=O)CCCC2CCCCC2)c(OC)c1,0,0.22190596,14500 -221107,CC(C)(C)C(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,0,0.13533227,20760 -221115,COc1ccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.124382816,21429 -221122,COc1ccc(F)cc1S(=O)(=O)NCc1cc(=O)n(C)c(=O)n1C,0,0.14866583,19890 -221128,CN(C)c1ccc(N2C(=NC(=O)CCC3CCCC3)SC3CS(=O)(=O)CC32)cc1,0,0.19685932,16319 -221130,Cc1cc(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c(C)c1,0,0.4186786,4903 -221158,Cc1c(C(=O)Nc2nonc2-c2ccc(F)cc2)oc2ccc(F)cc12,0,0.47658917,3480 -221165,O=C(Nc1ccc(Cl)cn1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.5258082,2672 -221168,COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5O)CC4)c23)cc1,0,0.5092338,2938 -221196,CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O,0,0.14996317,19795 -221200,COc1ccccc1CNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1,0,0.261456,11764 -221224,COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)CC1,1,0.67889464,862 -221229,COc1cccc(/C=C2/SC(=S)N(CC(=O)NC3C=CS(=O)(=O)C3)C2=O)c1,0,0.34171847,7514 -221259,C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.113497786,22039 -221263,COc1ccc(CNC(=O)CCCCCNC(=O)N2CCn3c2nc2ccccc23)cc1,0,0.17731532,17797 -221278,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccccc1)C1CCCCC1,0,0.13626508,20690 -221286,CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)O,0,0.08423885,23135 -221311,COc1ccccc1NC(=O)Cc1ccsc1,0,0.25446326,12226 -221326,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCCCn4ccnc4)ccc23)cc1,0,0.22882657,14040 -221343,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,0,0.3937518,5653 -221347,O=C(Cc1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,0,0.2012463,16003 -221353,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1,0,0.122429915,21537 -221354,CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.2099049,15403 -221361,O=C(Nc1nccs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14952788,19826 -221404,C=C(C)CN(CC)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O,0,0.12901092,21158 -221413,O=C(NC1CCSc2ccccc21)c1c(F)cccc1Cl,0,0.5360082,2508 -221420,Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12,0,0.2282526,14084 -221431,Cc1cc2oc(C(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1C,0,0.43385038,4509 -221477,CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(Cl)cc12,0,0.25213882,12395 -221493,Cc1c(C)c2ccc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2oc1=O,0,0.26061505,11814 -221506,CC(C)(C)c1ccc(C(=O)NCCc2ccccc2)cc1,0,0.26668298,11402 -221507,COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccccc3)C2)cc1,0,0.2600093,11856 -221521,Cc1ccc(NC(=O)NCc2ccccn2)cc1Cl,0,0.25171104,12421 -221524,O=C(Nc1ccon1)Nc1ccc(F)cc1F,0,0.24856408,12663 -221536,Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1C,0,0.25558507,12153 -221537,CCc1ccccc1NC(=O)NCc1ccccn1,0,0.22802207,14102 -221541,N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.54796606,2292 -221544,CCOc1ccc(NC(=O)NCc2ccccn2)cc1,0,0.25803253,11984 -221558,Cc1cc(C)cc(NC(=O)NCc2ccccn2)c1,0,0.25233924,12378 -221599,Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1,0,0.43767935,4400 -221610,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1C,0,0.3863321,5901 -221613,C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2,0,0.22749804,14150 -221614,O=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1,0,0.30589822,9172 -221619,COc1ccc(S(=O)(=O)N/N=C(/C)c2ccncc2)cc1OC,0,0.2804713,10566 -221628,C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccncc1,1,0.703857,681 -221630,CC1CN(C(=S)Nc2ccc(Br)cc2Cl)CC(C)O1,0,0.15086575,19731 -221637,O=[N+]([O-])c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.19683778,16325 -221642,COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O,0,0.55909127,2132 -221649,C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12,0,0.40587673,5275 -221652,S=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2,0,0.39224812,5706 -221665,CCCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1,0,0.23255761,13764 -221667,Cc1ccc(C(=O)N/N=C\c2ccncc2)s1,0,0.5477561,2299 -221674,O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccc(O)cc1,0,0.63843936,1211 -221675,Cc1ccc2occ(/C=N/NC(=O)c3ccc(O)cc3)c(=O)c2c1,0,0.59031314,1735 -221689,CNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.43007055,4619 -221690,C=CCNC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12,0,0.55679333,2161 -221704,CCC(C(=O)N/N=C/c1cccnc1)c1ccccc1,0,0.28637925,10204 -221730,O=C(NCc1ccc(F)cc1)Nc1ccccc1,0,0.23107982,13875 -221731,O=C(NC1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.2517818,12416 -221741,C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccnc1,0,0.56458086,2052 -221751,C/C(=N/NC(=O)c1ccc(Br)s1)c1cccnc1,0,0.5506524,2249 -221778,O=C(NN=C1CCCC1)c1ccc(O)cc1O,0,0.482913,3363 -221782,Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1,0,0.7454995,490 -221801,O=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F,0,0.2136533,15145 -221808,CC(=O)c1cccc(NC(=O)N2CC(C)OC(C)C2)c1,0,0.15122604,19708 -221814,COC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1,0,0.18678907,17090 -221817,COc1ccc(Cl)cc1NC(=O)NCc1ccc2c(c1)OCO2,0,0.2811753,10526 -221818,Cc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)OCO2,0,0.29448032,9769 -221823,COc1ccc(C)cc1NC(=S)N1CC(C)OC(C)C1,0,0.14050628,20407 -221827,O=C(NCc1cccnc1)Nc1ccc(Br)cc1Cl,0,0.21750149,14867 -221828,COc1ccccc1NC(=O)/C(C#N)=C/c1ccncc1,0,0.41354164,5059 -221837,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccncc1,0,0.31637692,8656 -221843,COc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1,0,0.20660427,15633 -221845,COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccnc1,0,0.22564988,14266 -221849,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1,0,0.3467723,7308 -221851,Cc1cc(C(=O)Nc2ccc(Br)cc2)cs1,0,0.30391708,9277 -221892,CC(C)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,0,0.5756582,1909 -221920,Cc1ccc(NC(=S)Nc2cccc3ccccc23)cc1F,0,0.6115122,1470 -221925,COc1cc([N+](=O)[O-])ccc1NC(=O)NCc1ccccn1,0,0.28326637,10397 -221947,O=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,0,0.30709043,9107 -221950,COc1cccc(Cn2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)c3ccccc32)c1,0,0.76966935,389 -221956,COc1ccc(NC(=O)Nc2cnccn2)c(OC)c1,0,0.24262916,13072 -221957,Fc1ccc(NC(=S)N2CCOCC2)c(F)c1,0,0.092021786,22911 -221989,O=C(c1ccc(Br)s1)N1CCN(c2ccccn2)CC1,0,0.27461022,10892 -222003,Cc1ccc(C)c(NC(=O)NNC(=O)CCc2ccccc2)c1,0,0.21596563,14990 -222005,O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccccc1F,0,0.18083012,17531 -222008,Cc1ccc(C)c(NC(=O)Nn2cnnc2)c1,0,0.2893506,10024 -222011,Cc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1,0,0.35000893,7158 -222040,Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.20509009,15728 -222047,CCc1ccc(NC(=O)Nc2cnccn2)cc1,0,0.22499181,14312 -222049,O=C(Nc1ccc(F)cc1)Nc1cnccn1,0,0.21119842,15311 -222059,CCOc1ccccc1NC(=O)NCCCCc1ccccc1,0,0.20490345,15740 -222065,Cc1cc(C)cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.16145335,18934 -222070,Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1,0,0.121430285,21593 -222088,Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1,0,0.2990608,9540 -222101,O=C(NCc1ccccn1)Nc1ccc(Br)cc1,0,0.2607113,11805 -222104,Cc1ccc(NC(=O)NC2CCCc3ccccc32)cc1,0,0.37553373,6243 -222123,O=S(=O)(c1ccccc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.23932928,13287 -222125,COc1ccc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc1COc1c(F)c(F)c(F)c(F)c1F,0,0.60489756,1560 -222132,COc1ccc(/C=N/NC(=O)C2CCCC2)cc1,0,0.5136619,2869 -222145,O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc32)c1,0,0.37104067,6419 -222146,S=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,1,0.47294754,3546 -222175,S=C(Nc1ccc(Cl)cc1Cl)N1CCCC1,0,0.21193954,15257 -222181,S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccn2)CC1,0,0.35511357,6967 -222184,O=C(N/N=C/c1ccoc1)c1ccc([N+](=O)[O-])cc1,0,0.5288972,2627 -222214,CC1CN(C(=S)Nc2ccccc2C(F)(F)F)CC(C)O1,0,0.14034592,20422 -222221,Cc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1C,0,0.20872088,15483 -222222,N#CCC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1,1,0.64377147,1160 -222247,CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1,0,0.2547761,12198 -222250,Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c(C)c1,0,0.25637722,12099 -222266,O=C(NN1CCOCC1)c1ccc(Cl)cc1[N+](=O)[O-],0,0.25085658,12489 -222270,O=C(NN1CCOCC1)c1cc(Cl)ccc1Cl,0,0.26524597,11515 -222273,Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(Br)c1,0,0.3393317,7611 -222283,O=C(/C=C/c1ccc(Cl)cc1)NCCCN1CCOCC1,0,0.22637318,14223 -222291,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccccc1Cl,0,0.28236395,10440 -222295,CC(C)(C)N=C(NS(=O)(=O)c1cccs1)c1ccccc1,0,0.4009775,5411 -222308,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C,0,0.12437461,21430 -222312,COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1Cl,0,0.54715514,2318 -222317,CCCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC,0,0.1608224,18971 -222332,Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c(C)c1,0,0.13610119,20701 -222346,COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.4030981,5345 -222370,Cc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1,0,0.28478968,10306 -222379,CC1CCCCN1C(=O)c1c(Cl)cnn1C,0,0.2338481,13676 -222403,COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1,0,0.33067855,7986 -222423,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1,0,0.13937217,20485 -222440,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1C,0,0.32354876,8325 -222445,COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2)c(OC)c1,0,0.4092737,5176 -222448,COc1cccc(NC(=O)NNS(=O)(=O)c2ccc(OC)cc2OC)c1,0,0.19881234,16173 -222453,COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccccc2)cc1,0,0.4140318,5041 -222490,COc1cc(CO)c(OC)c([N+](=O)[O-])c1,0,0.31826803,8562 -222507,CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,0,0.44635946,4170 -222519,C#CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.37803498,6145 -222536,O=C(NCc1ccco1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1,0,0.21088442,15333 -222550,COc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.08441361,23131 -222553,COc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1,0,0.2809447,10541 -222560,Cn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21,0,0.39305574,5676 -222565,COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC,0,0.47371417,3534 -222574,COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1,0,0.40347475,5336 -222578,Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)C(C)C)cc1,0,0.08911464,22994 -222593,COc1ccc(CNC(=O)CCC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC,0,0.11259016,22091 -222605,CSC[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.2180269,14829 -222627,CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccco4)c12)OC(C)(C)CC3,0,0.35608214,6932 -222652,O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1,0,0.46413463,3736 -222668,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccncc3)c12,0,0.36149815,6741 -222673,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCN3CCOCC3)c12,0,0.18609604,17142 -222674,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)c2c(C)cc(=O)oc2c1,0,0.17404906,18047 -222676,Cc1ccc(S(=O)(=O)N(CC(O)CN2CCOCC2)c2cccc([N+](=O)[O-])c2)cc1,0,0.35508966,6968 -222678,COc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1,0,0.1599443,19024 -222733,COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)c(OC)c1,1,0.773036,381 -222737,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc12,0,0.16603136,18590 -222738,NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1,0,0.15483034,19433 -222777,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1C=CS(=O)(=O)C1,0,0.3104478,8942 -222791,CC(NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1,0,0.26177695,11742 -222796,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Br)ccc1Br,0,0.43221605,4561 -222804,CCCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.32504433,8257 -222805,O=C(c1ccco1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.19507079,16459 -222807,Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1,0,0.1758072,17922 -222819,COc1cccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)c1,0,0.10604952,22393 -222820,CC(NC(=O)CCNC(=O)N1CCn2c1nc1ccccc12)c1ccccc1,0,0.13240816,20962 -222837,Cc1cc(=O)oc2c(C)c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12,0,0.24734335,12750 -222853,Cc1ccc(NC(=O)CSc2nc3nc(C)c(Br)cc3[nH]2)cc1F,0,0.29409677,9787 -222864,O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1,0,0.07886017,23265 -222875,O=C(NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(Cl)c1,0,0.197583,16272 -222910,COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2,0,0.20043525,16070 -222939,Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2)c1-c1ccc2c(c1)OCO2,0,0.5628113,2077 -222949,COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.1617857,18910 -222959,O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c2ccccc2N1,0,0.26921746,11257 -222964,O=C(CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)Nc1nnc(C2CCCCC2)s1,0,0.11285712,22076 -222970,CCc1nnc(NC(=O)CCC(=O)Nc2ccc(Cl)cc2)s1,0,0.27217445,11057 -222971,CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1,0,0.22462991,14331 -223003,Cc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccc(F)cc34)ccc12,1,0.2766517,10777 -223011,COc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1OC,0,0.28486097,10297 -223016,CCc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12,0,0.2354294,13570 -223018,O=C(Nc1sc2c(c1C(=O)O)CCC2)C(=O)N1CCOCC1,0,0.085456185,23097 -223022,CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCC1,0,0.10766186,22329 -223031,Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Cl)cc12,0,0.38837686,5822 -223038,CCOc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.14831087,19912 -223045,Cc1c(Cl)cccc1NC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21,0,0.29920605,9530 -223050,Cn1cnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.23166753,13829 -223057,Cc1cnc(NC(=O)c2c(Cl)cnn2C)s1,0,0.4045479,5311 -223058,CCc1nnc(SCC(=O)Nc2nccs2)n1CC,0,0.1417809,20324 -223066,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCCC1,0,0.1412463,20360 -223073,CC1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1,0,0.40329427,5342 -223080,COc1cc(C=O)ccc1OCC(=O)Nc1ccc2c(c1)OCO2,0,0.47175565,3569 -223083,COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1,0,0.15682784,19273 -223122,CCc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1,0,0.386212,5905 -223124,O=C(c1ccoc1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.13776357,20590 -223164,Cc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)no1,0,0.10652612,22376 -223187,CCCc1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1,0,0.16922572,18373 -223199,Cc1ccc(C(=O)O/N=C(\N)Cc2cccs2)c(Cl)c1,0,0.33512688,7786 -223200,COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccc4nonc4c3)CC2)cc1,0,0.34620693,7323 -223201,O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccc1F)c1ccco1,0,0.095315,22809 -223239,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.29652748,9677 -223240,CN(Cc1cnn(C)c1)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,0,0.1166243,21867 -223247,CN1C(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N(C)C1=O,0,0.35856935,6846 -223257,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(C)n(C)n2)C1,0,0.14052382,20405 -223261,Cc1noc(C)c1CCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,0,0.17524661,17961 -223266,Cc1ccn2c(CNC(C)c3cn(C)nc3C)c(C(=O)N3CCCCCC3)nc2c1,0,0.40992874,5153 -223283,COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cc(C)on3)CC2)cc1,0,0.23124595,13862 -223286,COc1ccc(C(=O)NCCc2ccc(C)cc2)cc1OC1CCN(C(C)=O)CC1,0,0.17682545,17841 -223296,O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1,0,0.31460398,8745 -223297,COc1cccc(CN2CC(C(=O)NCCCn3cccn3)CCC2=O)c1,0,0.11256289,22095 -223304,NC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2,0,0.241118,13176 -223320,COc1ccccc1CNC(=O)CS(=O)(=O)c1ccccc1,0,0.18166979,17453 -223335,Cc1cc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)no1,0,0.7233143,587 -223343,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nc2ccccc2s1,0,0.41658446,4963 -223377,Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,0,0.253585,12292 -223379,O=C(NNC(=O)C1CC1)c1ccccc1[N+](=O)[O-],0,0.115401536,21929 -223383,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2)cc1,0,0.27555707,10835 -223390,O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccnc1,0,0.4135235,5060 -223391,Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)o1,0,0.15016027,19783 -223404,Cc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.109075435,22272 -223410,CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.2798955,10601 -223426,CCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1,0,0.4459279,4182 -223434,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1F,0,0.15748164,19220 -223451,CCC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1,0,0.25800863,11985 -223471,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1csc2c1CCCC2,0,0.21491815,15067 -223474,CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccn1,0,0.17866914,17697 -223476,O=S(=O)(c1cc(F)ccc1F)N1CCN(C2CCCCC2)CC1,0,0.14349845,20210 -223479,CN1CCCN(C(=O)c2ccc(Cl)s2)CC1,0,0.24854976,12664 -223484,CC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC(C)O1,0,0.20815206,15511 -223485,Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Cl)cc12,0,0.2321559,13790 -223525,O=S(=O)(c1ccc2ccccc2c1)n1cccn1,0,0.37232408,6368 -223527,CC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1,0,0.14873125,19882 -223529,O=S(=O)(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17862757,17702 -223532,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1,0,0.13798746,20576 -223549,COc1ccc(OC)c(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c1,0,0.7808921,341 -223557,O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br,0,0.27262422,11021 -223565,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl,0,0.41746446,4932 -223599,COc1ccc(NC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.41619432,4972 -223601,Cc1c(Cl)cccc1NC(=O)NNC(=O)CCc1ccccc1,0,0.2045551,15771 -223617,CCOc1ccccc1NC(=O)Nn1cnnc1,0,0.19016738,16852 -223629,COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)ccc1OCCN1CCOCC1,0,0.4639428,3740 -223645,CCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1,0,0.41481656,5023 -223648,Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)c(C)c1,0,0.21702385,14894 -223649,Cc1cc2c(cc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1)OCC(=O)N2,0,0.4288151,4644 -223669,O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2,0,0.588373,1759 -223691,CCC/C(=N\NC(=O)C1CCCC1)c1ccccc1,0,0.34026045,7574 -223698,Cc1ccc(C)c(N2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c1,0,0.21075627,15344 -223704,Cc1ccc(NC(=O)NC2CCCCCCC2)c(C)c1,0,0.17597844,17906 -223712,Cc1cccc(NC(=O)Nc2cccnc2)c1C,0,0.1739855,18053 -223714,O=C(NCc1ccccn1)Nc1ccccc1F,0,0.22251162,14469 -223716,Cc1c(Cl)cccc1NC(=O)NCc1ccccn1,0,0.2601678,11842 -223753,CCCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cs1,0,0.2914023,9925 -223772,Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1,0,0.18410319,17283 -223781,Cc1nn(C)c(Cl)c1CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1,0,0.1984629,16207 -223791,Cc1cccc(NC(=O)CNC(=O)CNC(=O)Cc2ccccc2)c1,0,0.2182952,14796 -223794,Cc1ccc(C)c(OCc2cc(C(=O)N3CCNC(=O)C3)no2)c1,0,0.20595212,15672 -223796,O=C(c1ccc(F)cc1F)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.11884997,21738 -223800,Cc1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2ccc(C)c(C)c2)cc1C,0,0.1588992,19098 -223806,CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1cccc(C)c1,0,0.20321153,15861 -223809,O=C(Nc1ccon1)c1sc2cc(Cl)ccc2c1Cl,0,0.3872189,5863 -223819,COC(=O)c1ccc2[nH]c([C@H](C)O)c([C@H](C)O)c2c1,0,0.39051795,5756 -223820,CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1,0,0.13633884,20682 -223832,CC(C)(O)c1[nH]c2ccc(C#N)cc2c1C(C)(C)O,0,0.49852544,3100 -223843,Cc1cccc(C)c1OCc1cc(C(=O)N2CCNC(=O)C2)no1,0,0.18676232,17093 -223845,O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(F)cc3F)CC2)cc1,0,0.28215486,10462 -223846,CCc1cc(CNC(=O)c2cc(COc3ccc(C)nc3)on2)on1,0,0.26702476,11383 -223849,CCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)o1,0,0.36147207,6743 -223852,COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1OC,0,0.10714162,22349 -223880,Cc1ccc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc1C,0,0.26170394,11750 -223882,COc1ccc(Cc2nc3ccc(C(=O)NC(C)Cc4ncccc4C)cc3o2)cc1OC,0,0.503763,3013 -223885,Cc1n[nH]c(C)c1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.096208245,22779 -223889,CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2csnn2)cc1,0,0.31420398,8772 -223901,O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccccc1N1CCOCC1,0,0.43443608,4495 -223910,Cc1ccnn1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,0,0.13248742,20955 -223924,COCC(C)N1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,0,0.21983202,14681 -223928,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1,0,0.32533514,8246 -223931,CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1,0,0.09378054,22855 -223953,CCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C,0,0.25998136,11864 -223972,Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2N2CCC(C(N)=O)CC2)cc1,0,0.24390633,12994 -223975,COc1ccccc1CNC(=O)CC1C(=O)NCCN1C1Cc2ccccc2C1,0,0.14594807,20067 -223978,O=C(c1ccc(COc2ccc(Cl)cc2Cl)o1)N1CCCC1,0,0.32169837,8408 -223992,Cc1cccc(OC(C)C(=O)NC(C)C2CCCO2)c1C,0,0.13395788,20859 -223995,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.10214863,22568 -224000,Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCCN2CCCCC2=O)c1C,0,0.24239701,13090 -224003,CN(CC(=O)O/N=C(\N)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1,0,0.16257223,18844 -224022,Cn1c(SCC(=O)NC2CC2)nnc1-c1cccs1,0,0.14123923,20361 -224046,O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1Cl,0,0.30803266,9062 -224068,CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.19444658,16511 -224071,Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1,0,0.6371398,1226 -224077,COc1ccc(N2CCN(C3CCCN(C(=O)CN4CCOC4=O)C3)CC2)cc1,0,0.09780441,22729 -224080,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1,0,0.27783072,10714 -224088,Cc1ccc2c(C)c(C(=O)NCc3nc(C)c(C)s3)oc2c1C,0,0.4552929,3944 -224099,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C2CCSCC2)CC1,0,0.24755877,12730 -224124,CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCOCC3)n2C)cc1,0,0.10737636,22340 -224130,O=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2,0,0.26846728,11295 -224133,COC(C(=O)Nc1ccnn1C1CCN(Cc2nccs2)CC1)c1ccccc1,0,0.19685252,16321 -224136,COCC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1,0,0.08589426,23088 -224142,C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1,0,0.16373974,18749 -224145,CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCC1,0,0.10090413,22609 -224154,COc1ccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1,0,0.15133893,19699 -224190,COCCN1CCN(C(=O)c2cc(COc3cncc(Cl)c3)on2)CC1,0,0.12940583,21135 -224215,CCCn1cc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)c(C)n1,0,0.103751175,22498 -224219,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1,0,0.19483064,16486 -224246,CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,0,0.118323624,21768 -224263,Cc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)cc1=O,0,0.16152725,18929 -224269,CC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1,0,0.39291728,5680 -224274,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(C)ccc3C)CC2)c(C)c1,0,0.14029737,20423 -224276,CCOc1ncccc1C(=O)NCC(c1ccccc1)N(C)C,0,0.25667027,12084 -224278,CC(Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.14374147,20193 -224280,CCCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.14684549,20008 -224287,Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cn1,0,0.17384346,18058 -224302,O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1,0,0.32677102,8174 -224306,COc1ccc(C(=O)CSc2nccn2C)c(OC)c1,0,0.20557666,15697 -224346,CC1=C(C)CC(C(=O)NCCCN2CCCC2=O)C(C(=O)O)C1,0,0.15418853,19486 -224351,O=C(CCCc1c[nH]c2ccccc12)Nc1ncccc1O,0,0.4226964,4804 -224354,Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(O)c1,0,0.26849136,11291 -224361,CC(=O)Nc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.22634968,14225 -224418,Cc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1cc2ccccc2o1,0,0.5051413,2997 -224422,Cc1oc2cc3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C,0,0.16170678,18919 -224426,COc1cccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1OC,0,0.11821497,21780 -224440,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C)n2)c(F)c1,0,0.18739979,17049 -224454,O=C(NCCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O,0,0.2915972,9914 -224461,O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1cccc(F)c1,0,0.22030726,14635 -224462,CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12,0,0.18419304,17279 -224468,CSc1ccccc1OCc1cc(C(=O)NCCCn2nc(C)cc2C)no1,0,0.3399238,7586 -224469,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.19800928,16237 -224474,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3cc(C)c(Cl)c(C)c3)cc2)no1,0,0.29304147,9838 -224482,Cc1cc(C(=O)N2CCC3(CC2)OCCO3)no1,0,0.19111823,16763 -224486,CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,0,0.30995932,8968 -224495,COc1cccc(NS(=O)(=O)NC(=O)c2c(C)[nH]c3ccccc23)c1,0,0.4245938,4758 -224504,O=C(COc1ccc(Br)cc1Cl)NCCCN1CCOCC1,0,0.17562811,17932 -224521,O=C(NCc1cccc(F)c1F)C1CCC(=O)N(C2CCCCCC2)C1,0,0.06719035,23449 -224572,O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC2Cn3c(nc4ccccc43)C2N1c1ccccc1,0,0.3322366,7927 -224575,Cc1ccc(NC(=S)N2CC(C)OC(C)C2)cc1C,0,0.25779635,12003 -224594,Cn1nccc1C(=O)N1CCN(c2ccccc2Cl)CC1,0,0.28903174,10051 -224611,CCCCc1nc2cc(C(=O)N3CCC(OC)CC3)ccc2o1,0,0.2404784,13224 -224618,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OC)cc1,0,0.3243815,8285 -224625,CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1,0,0.41573542,4991 -224633,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)nc(C)n1,0,0.43808988,4389 -224636,O=C(Nc1nccs1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.5435927,2373 -224644,COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)N2CCCCCC2)c1OC,0,0.2132973,15172 -224650,COc1ccc(NC(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)cc1,0,0.23882659,13315 -224653,CCc1c(C)sc(NC(=O)c2ccco2)c1C#N,0,0.31064603,8935 -224663,COc1cccc(CN2CC(C(=O)NCCCc3ccc(C)cc3)CCC2=O)c1,0,0.1774818,17786 -224730,COc1ccc(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.29195857,9894 -224746,Cc1cc(C(=O)N2CCCC2)n[nH]1,0,0.14256383,20272 -224752,CCc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCCC3)NC2=O)cc1,0,0.22101122,14572 -224805,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(CN2CCOCC2)cc1,0,0.38692293,5874 -224806,COc1ccc(OC)c(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1,0,0.1256647,21360 -224807,Cc1ccc(C)c(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)c1,0,0.094002485,22849 -224813,Cc1c([N+](=O)[O-])c(C(=O)NC2CCCCC2)nn1C,0,0.2955032,9724 -224848,O=C(Nc1ccon1)Nc1ccc(Cl)cc1Cl,0,0.3353812,7776 -224884,COc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC,0,0.53243834,2560 -224888,CSc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,0,0.25347212,12304 -224889,COc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.17254455,18142 -224894,Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C,0,0.35172164,7102 -224897,C/C(=N\NC(=O)c1cc(C)nc2ccc(C)cc12)c1ccncc1,0,0.7193476,610 -224904,CCCCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12,0,0.32454535,8276 -224906,Cc1ccc(CNC(=O)c2cc3cc(Br)ccc3oc2=N)cc1,0,0.5075458,2964 -224908,Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1,0,0.28897643,10055 -224909,O=C(NNC(=S)Nc1ccccc1Cl)c1ccccc1Cl,0,0.477065,3469 -224937,O=C1c2ccccc2C(=O)N1CCOc1ccccc1Cl,0,0.35971984,6810 -224944,Cn1ccsc1=NC(=O)c1ccc([N+](=O)[O-])o1,1,0.88741297,81 -224953,CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1,0,0.118637405,21753 -224965,COc1ccc(C(C)NC(=O)Cc2cccs2)cc1OC,0,0.19684358,16324 -224984,O=C(Nc1ccc(F)cc1F)c1cccc(C(=O)Nc2ccc(F)cc2F)n1,1,0.5117841,2899 -224994,N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.4063991,5256 -224998,COc1cc(C(=O)NCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC,0,0.16631462,18568 -225011,Cc1ccnc(NC(=O)CCNC(=O)c2ccccc2Cl)c1,0,0.2153203,15033 -225017,COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCCc2ccccc2)cc1,0,0.18478413,17236 -225032,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)ccc1O,0,0.70919454,654 -225034,CCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,0,0.40946844,5168 -225038,O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1,0,0.23087813,13889 -225042,COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1,0,0.34967825,7177 -225058,O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccnc1Sc1ccc(Cl)cc1,0,0.39003658,5776 -225092,O=C(CCNC(=O)c1ccc(Br)cc1)NCC1COc2ccccc2O1,0,0.1614688,18933 -225115,CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.1354201,20752 -225120,O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1,0,0.2201917,14649 -225123,CC(C)(C)C1CCC(C(=O)NCC(c2cccs2)N2CCOCC2)CC1,0,0.24139369,13156 -225125,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSc1nc(C)cc(C)n1,0,0.21513867,15047 -225126,O=C(NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Br)o1,0,0.07336309,23368 -225153,COc1ccc(C)cc1NC(=O)NNC(=O)c1cc2ccccc2cc1O,0,0.57452285,1926 -225159,CC1CCCC(C)N1C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.0929116,22880 -225161,Cc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccccc3)o2)no1,0,0.09051915,22956 -225170,O=C(COc1ccc(Cl)cc1Br)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11138451,22167 -225192,COc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)sc2c1,0,0.32353795,8326 -225208,Cc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1,0,0.35867068,6840 -225227,CC(OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cccc(Cl)c1,0,0.17345616,18084 -225236,Cc1ccc(C)c(C(=O)C(C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1,0,0.22847411,14064 -225238,Cc1ccccc1OCC(=O)NCC(c1ccco1)N1CCCCC1,0,0.19859807,16192 -225254,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCCOc1ccccc1,0,0.14054511,20401 -225256,CCCn1nc(C(=O)NNC(=O)CCCOc2ccc(C)cc2)c2ccccc2c1=O,0,0.3317459,7944 -225257,Cc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1,0,0.16914368,18381 -225263,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.27878958,10661 -225269,COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCCCCC1,0,0.25204244,12405 -225290,COc1ccc(Br)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.21043357,15370 -225294,COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.45513937,3947 -225313,CC1CC(C)CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1,0,0.09059483,22953 -225326,CCCCCN(C(=O)CCC(=O)OCC(=O)Nc1ccc(C)cc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.064615436,23476 -225344,CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2,0,0.31652158,8648 -225347,Cc1cc(F)ccc1NC(=S)NC1CCCC1,0,0.19601999,16395 -225360,CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.079791375,23238 -225369,Cc1cccc(NC(=O)CSCC(=O)Nc2nnc(C3CC3)s2)c1,0,0.15333506,19550 -225379,CN1CN=C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)NC1,0,0.17798442,17748 -225388,O=C(Nc1ccncc1)Nc1cccc(F)c1,0,0.19487377,16480 -225389,COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,0,0.3421169,7491 -225406,Cc1cc(SCC(=O)NCC2CCCO2)nc2ccccc12,0,0.22648636,14215 -225408,CCCCCN(C(=O)CCC(=O)OCC(=O)N1C(C)CCCC1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.054607548,23569 -225411,CC12CCC(=O)N1C(C(=O)Nc1ccccc1N1CCOCC1)CS2,0,0.11060686,22194 -225421,CC1CCCC(NC(=O)c2ccc(COc3ccccc3)o2)C1C,0,0.19325553,16611 -225422,CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20806994,15518 -225426,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N(C)C)cc2)c1C,0,0.3122573,8864 -225428,COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,0,0.1449263,20122 -225445,CCN(CC)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC,0,0.1130266,22067 -225449,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1,0,0.7187686,612 -225478,Cc1cc(NC(=O)c2nn(C)c(C)c2Br)no1,0,0.3299339,8018 -225504,CC(C)Cn1c(N)c(C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O,0,0.18053678,17559 -225513,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.37955675,6098 -225514,Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1,0,0.32142383,8421 -225519,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccccc1,0,0.15989558,19026 -225531,Cc1cccc(NC(=O)c2ccc(COc3ccccc3)o2)n1,0,0.35459012,6990 -225552,CCOc1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.21521562,15040 -225557,Cc1nc(SC(C)C(=O)NC2CCCCC2C)c2c(C)c(C)sc2n1,0,0.34668857,7310 -225576,Cc1ccsc1C(=O)NCC(=O)OCc1ccccc1,0,0.1276004,21240 -225578,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc(Br)cc1,0,0.15082099,19733 -225587,COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1,0,0.25402305,12262 -225609,Cc1sc2nc(SCC(=O)N3CC(C)OC(C)C3)n(C)c(=O)c2c1C,0,0.18112738,17507 -225622,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,0,0.28155714,10499 -225633,Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(F)cc2)no1,0,0.06440998,23477 -225640,CSc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.2687799,11277 -225646,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1,0,0.12610066,21327 -225649,CCOC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,0,0.15156037,19679 -225664,COc1ccc(Cc2nnc(SCC(=O)N(C)c3ccccc3)o2)cc1,0,0.22220048,14483 -225681,O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1,0,0.5424294,2392 -225684,CN(CCOc1ccccc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.22080596,14588 -225688,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N(C)C)cc1,0,0.46357852,3752 -225689,Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1,0,0.26806128,11316 -225700,C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1,0,0.121449836,21592 -225716,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)c1,0,0.20239228,15921 -225722,CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)cc1,0,0.27561837,10831 -225738,CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1,0,0.20104237,16018 -225763,CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)c12,0,0.13631155,20686 -225782,Cc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N23)cc1,0,0.27705798,10761 -225784,Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.19761562,16267 -225785,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12,0,0.21016113,15390 -225787,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC1CCC(C(=O)O)CC1,0,0.26047084,11823 -225797,CCCOc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1,0,0.24869189,12651 -225798,CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccc(F)cc4)cc3c2C1,0,0.23365533,13688 -225802,O=C(COC(=O)/C=C/c1cccs1)NC1CCCCC1,0,0.12467398,21419 -225808,COc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC,0,0.16429526,18715 -225817,Nc1c(C=C2C=CC(=O)C=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.32578966,8227 -225837,CCCCc1c(O)nc(SCC(=O)Nc2cccc3ccccc23)n(-c2ccccc2OC)c1=O,0,0.35949254,6818 -225849,CC(C)Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,0,0.15680298,19275 -225850,Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,0,0.14927529,19845 -225866,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CCCC1,0,0.11064697,22193 -225873,O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1-c1ccccc1,0,0.2470451,12770 -225874,Nc1nnc(SCC(=O)NC2CCCC2)s1,0,0.06527356,23467 -225889,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccccc1,0,0.16459899,18696 -225915,O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCCCCC1,0,0.21996023,14670 -225922,COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)cc1,0,0.098093346,22717 -225936,COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1O,0,0.63503975,1242 -225948,COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccccc1,0,0.19111997,16762 -225954,N#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N,0,0.2674683,11354 -225963,CCCCOc1ccc(C(=O)N=c2sccn2C)cc1OC,0,0.30970335,8982 -225971,C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2C1=O,0,0.3986076,5482 -225975,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C,0,0.30642673,9149 -225989,COc1cc(C(=O)N=C2SC3CS(=O)(=O)CC3N2c2ccccc2)cc(OC)c1OC,0,0.3673632,6543 -225993,COc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC,0,0.26044083,11825 -225994,COc1ccccc1NC(=O)C(C)NC(c1ccccc1)c1ccccc1,0,0.30951977,8994 -226003,CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1,0,0.12721853,21267 -226009,Cc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4cccc(C)c4nc32)cc1,1,0.98242664,1 -226011,COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1,0,0.16237286,18864 -226021,CCCCC(CC)C(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1N1CCC2(CC1)CC(c1ccccc1)=NO2,0,0.22024977,14644 -226033,COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1OC,0,0.23926309,13290 -226034,Cc1ccc(COc2cccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)c2)cc1,0,0.58082396,1849 -226038,CC(NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1)c1ccccc1,0,0.29636648,9687 -226058,O=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.16372813,18750 -226085,CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(C)cc1,0,0.16760743,18483 -226091,COc1ccc(CCNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1OC,0,0.22294308,14444 -226107,O=C(N/N=C/c1ccoc1)c1cc(Br)ccc1O,0,0.71843797,615 -226111,O=C(Cc1ccc(Br)cc1)N/N=C/c1cccnc1,0,0.37298402,6342 -226155,O=C(COC(=O)c1c(Cl)cccc1Cl)NCC1CCCO1,0,0.14733925,19978 -226179,O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cccnc1,0,0.1270918,21275 -226181,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cccnc1,0,0.13586432,20721 -226186,COc1ccccc1/C=C/C(=O)NCC(=O)N=Nc1c(O)[nH]c2ccccc12,0,0.49526268,3155 -226208,O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCCC1,0,0.17378876,18062 -226214,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)CCC2,0,0.2748541,10877 -226216,CCOC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)c(OC)c1,0,0.54167265,2408 -226219,COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1,0,0.22759399,14142 -226245,CSCC[C@H](NS(=O)(=O)c1ccc(C(C)=O)cc1)c1nnc2ccccn12,0,0.19897144,16160 -226258,CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12,0,0.29751614,9628 -226264,CC(C)c1ccc(NC(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)cc1,0,0.12315357,21499 -226270,Cc1coc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc12,0,0.24614978,12833 -226272,Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1,0,0.3908733,5740 -226279,Cc1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1,0,0.25668848,12082 -226286,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1,0,0.14926358,19847 -226300,Cc1cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1,0,0.35880992,6836 -226340,O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1,0,0.25657266,12091 -226341,CN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.33305553,7888 -226360,Cc1ccccc1OCc1occc1C(=O)Nc1cccc(-n2cnnn2)c1,0,0.5371158,2489 -226378,Cc1c(OCC(=O)N2CCC(C(N)=O)CC2)ccc2c1oc(=O)c1ccccc12,0,0.22061323,14607 -226413,Cc1c(C)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2oc1=O,0,0.22847718,14063 -226420,Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1cc(F)ccc1F,0,0.30283818,9335 -226424,COc1ccc(NC(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1OC,0,0.28114724,10529 -226443,COc1ccccc1C(=O)NC(C(=O)NCCc1nc2ccccc2[nH]1)=C(C)C,0,0.45484173,3956 -226452,COc1ccc(N2C(=NC(=O)CCCc3ccccc3)SC3CS(=O)(=O)CC32)cc1,0,0.23718475,13418 -226453,CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(OC)c(Cl)c3)c(C)nc21,0,0.25021183,12541 -226459,COc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,0,0.14514528,20113 -226461,Cn1c(CNC(=O)CCNC(=O)c2ccc(Br)cc2)cc(=O)n(C)c1=O,0,0.16372581,18752 -226472,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12,1,0.98139703,3 -226491,CCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12,0,0.19509731,16457 -226494,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,0,0.2348205,13619 -226495,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.17459841,18008 -226502,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)O,0,0.16811113,18439 -226513,Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)c(C(C)C)cc1Cl,0,0.46284345,3772 -226526,C#CCn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21,0,0.26583725,11463 -226530,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1,0,0.07103427,23413 -226545,CCCCc1cc(=O)oc2cc(OC(C)C(=O)NCCN3CCOCC3)c(Cl)cc12,0,0.20441528,15783 -226559,Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(F)cc12,0,0.29673803,9668 -226565,Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCN4CCCC4=O)c(C)c32)c1C,0,0.50911963,2940 -226588,O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,0,0.31003183,8966 -226597,CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2,0,0.28357804,10386 -226612,Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.29377908,9811 -226622,Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12,0,0.22132638,14553 -226625,CCCc1c(C(=O)N/N=C(\C)c2ccc(O)cc2)nnn1-c1nonc1N,0,0.36925662,6490 -226638,CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3cccnc3)nnn2-c2nonc2N)cc1,0,0.28668985,10187 -226646,O=C(NCCc1nnc2ccccn12)c1cccs1,0,0.15410629,19493 -226650,CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.09198021,22912 -226673,Cc1c(OCC(=O)NCc2ccncc2)ccc2c3c(c(=O)oc12)CCC3,0,0.24738553,12746 -226677,CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCCN1CCOCC1,0,0.08614359,23081 -226678,Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)cc1,0,0.51661545,2819 -226697,O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21,0,0.74288255,500 -226702,O=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O,0,0.14763817,19958 -226703,NC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCCC2,0,0.21940064,14714 -226708,Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccncc1,0,0.24216005,13105 -226737,Cc1nc(SCC(=O)Nc2ccccc2Cl)oc1C,0,0.28743944,10140 -226741,c1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.4422101,4278 -226749,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1,0,0.8426326,166 -226751,Cc1ccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c(O)c1,0,0.25571007,12144 -226762,COc1ccc(NC(=O)CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.21648537,14946 -226772,O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1,0,0.44262484,4261 -226790,O=C(Nc1ccc(Cl)cc1)c1cc(-c2cccs2)on1,0,0.3834885,5989 -226812,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1,0,0.13331638,20900 -226820,NC(=O)c1ccccc1NC(=O)c1ccoc1,0,0.25136366,12456 -226823,O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.31458133,8748 -226830,CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1,0,0.14333121,20220 -226847,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)Nc1ccccc1Cl,0,0.13952878,20474 -226853,N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn[nH]1,0,0.3495612,7186 -226866,O=C(O)c1cc(S(=O)(=O)NCCN2CCNC2=O)ccc1O,0,0.088484526,23017 -226901,Cc1onc(NC(=O)NC(=O)c2ccccc2F)c1Br,0,0.33953986,7597 -226909,CN(C)c1cccc(N(C)C)c1CNC(=O)NC(=O)c1c(F)cccc1F,0,0.35639042,6925 -226920,CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1,0,0.10987598,22229 -226931,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CCC[C@@H]3C(=O)O)ccc12,0,0.110330254,22209 -226937,COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC,0,0.17658688,17862 -226943,CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N,0,0.5710842,1967 -226963,CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1,1,0.6315366,1277 -226979,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)C2(C)CC2)CC1,0,0.18533666,17199 -226994,C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1,0,0.14699186,20001 -227004,Cc1cccc(N(C)c2ncnc3onc(-c4ccc(F)cc4)c23)c1C,0,0.644264,1155 -227018,Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Br)c2)no1,0,0.3145954,8746 -227025,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1OC,0,0.34773785,7275 -227044,C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC,0,0.19168384,16721 -227050,CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,0,0.1832328,17334 -227072,O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1cccs1,0,0.2872564,10149 -227075,CC(C)(C)OC(=O)n1cc(/C=N/NC(=O)c2ccco2)c2ccccc21,0,0.5155375,2833 -227078,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc(Cl)cc1Cl,0,0.28733143,10146 -227084,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2,0,0.31930166,8521 -227089,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,0,0.4672428,3669 -227090,C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S,0,0.2355439,13556 -227100,COc1ccc(NC(=O)CS(=O)c2ccc(Cl)c(Cl)c2)cc1,0,0.28699347,10169 -227103,C#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C,0,0.18539023,17193 -227106,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCO2)C1c1cccc(Cl)c1,0,0.24964158,12592 -227109,O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1,0,0.23413336,13655 -227113,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0,0.17035423,18292 -227117,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.17702024,17819 -227118,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0,0.24168327,13136 -227135,COC(=O)N1C(=O)[C@@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC,1,0.42036074,4861 -227139,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0,0.58232373,1829 -227140,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,0.36932796,6487 -227154,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1,0,0.2707801,11155 -227157,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.26389506,11601 -227163,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,0,0.29945174,9506 -227164,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C,0,0.24441232,12956 -227166,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCC1,0,0.26620528,11436 -227171,c1ccc(NC2=NCCN2CCC2CCCCC2)cc1,0,0.40147707,5398 -227178,O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1)OCCO3,0,0.39318597,5672 -227219,O=S(=O)(NCCCCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,0.3250888,8256 -227221,CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1,0,0.25978222,11878 -227252,CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)nnn1-c1nonc1N,0,0.5357772,2512 -227258,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1,0,0.35237497,7076 -227268,O=C(NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cccnc1,0,0.3902505,5768 -227278,Cc1cc(C(=O)N(C)C2CCCCC2)no1,0,0.24174897,13130 -227287,O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.08603097,23086 -227297,O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl,0,0.27956644,10620 -227298,CSc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.26031092,11835 -227306,Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.22373046,14397 -227319,COc1cccc(C(=O)COC(=O)c2cccs2)c1,0,0.19328643,16610 -227333,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1,0,0.36258104,6705 -227347,O=S(=O)(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCOCC1,0,0.31787524,8582 -227348,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c(=O)[nH]c1=O,0,0.16406631,18735 -227355,CCOc1ccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)cc1,0,0.49898353,3093 -227359,CCOc1cc(C2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O,0,0.19441365,16513 -227361,Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1,0,0.4059567,5272 -227362,COc1cc2c(cc1OC)C(NNC(=O)c1ccc(Br)o1)=NC(C)(C)C2,0,0.29645818,9680 -227378,CCN1C(Nc2ccccc2)=NC[C@@H]1C,0,0.24892005,12635 -227385,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2,0,0.32062736,8457 -227390,O=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCC1,0,0.24870701,12650 -227392,O=C(CS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1,0,0.12717156,21271 -227425,COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.4401102,4334 -227427,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.25019917,12543 -227433,Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C,0,0.5014848,3047 -227441,CC(C)CCCN1CCN=C1N(C)C,0,0.240976,13186 -227480,C=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C,0,0.25174558,12418 -227516,Cc1cccc(Nc2ncnc3onc(-c4cccc(Cl)c4)c23)c1C,0,0.66402435,985 -227517,CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)Cc2ccc(F)cc2)CC1,0,0.3920065,5710 -227518,CC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1,0,0.18303715,17345 -227519,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)c2cccc(C)c2)c1,0,0.41365787,5052 -227524,C[C@H](NC(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C,0,0.18305515,17344 -227528,CCCCC(=O)O[C@]1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.17696103,17829 -227529,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.17702024,17820 -227572,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1,0.85600907,133 -227578,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,0,0.34481725,7386 -227580,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,0,0.3832324,5997 -227592,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0,0.37807125,6144 -227596,CCCCC(CC)COS(=O)(=O)[O-],0,0.22379705,14396 -227602,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,0,0.32346213,8329 -227603,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.24996614,12572 -227644,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,0,0.18134886,17482 -227652,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,0,0.11562833,21916 -227658,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-],0,0.21361953,15150 -227691,Nc1nc(O)c(-c2ccccc2)o1,0,0.31389642,8797 -227698,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,0,0.5390558,2455 -227706,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0,0.181211,17504 -227745,O=C(O)C1(C(=O)O)CCC1,0,0.21262933,15220 -227758,CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,0,0.15064141,19748 -227785,CC(C)OP(=O)(F)OC(C)C,0,0.2898938,9994 -227787,C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\O)CC[C@H]4[C@@H]3CC[C@]21CC,0,0.53896886,2456 -227792,CCCCCCCCCCCC(=O)N(CCO)CCO,0,0.2843958,10333 -227799,O=c1cc(O)c(Cl)c[nH]1,0,0.28751865,10135 -227806,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,0,0.3828985,6011 -227811,O=c1cc[nH]c(=O)[nH]1,0,0.23171732,13825 -227821,Cn1sc(Cl)cc1=O,0,0.25762516,12019 -227822,CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1,0,0.26068544,11808 -227864,CCC1(CC)C(=O)NC(=O)N(C)C1=O,0,0.2735881,10953 -227867,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0,0.30995476,8969 -227873,CCOC(=O)c1ccccc1O,0,0.29844177,9576 -227891,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0,0.5917615,1717 -227907,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,0,0.3498519,7167 -227953,CCN1CCc2c(OCC(=O)Nc3ccc(C)cc3)cccc2C1=O,0,0.28172424,10485 -227954,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,0,0.28506672,10282 -227957,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.17354214,18079 -227960,O=C(COc1ccccc1)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,0,0.1401958,20434 -227961,CCOc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1,0,0.20834339,15501 -227964,Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1C,0,0.3111468,8912 -227980,Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C2C=CS(=O)(=O)C2)cc1,0,0.23027387,13933 -228003,Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12,0,0.28557724,10247 -228030,COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1OC,0,0.36757705,6536 -228034,C=CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1,0,0.12879893,21173 -228053,COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.3990044,5474 -228103,COC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)cc1,0,0.26640576,11420 -228109,NC(=O)c1ccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1,0,0.2829534,10410 -228110,CC(C)(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.08969837,22978 -228112,O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1,0,0.1751506,17967 -228133,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1,0,0.12150531,21589 -228135,COCCn1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,0,0.14135751,20351 -228144,Cc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)cc1,0,0.19584194,16409 -228148,CCC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.085256495,23102 -228186,CNC(=O)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.19703877,16311 -228189,O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)cc3c2N1CC3,0,0.2892141,10035 -228190,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccc([N+](=O)[O-])cc1,0,0.23010322,13945 -228206,CCc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.07972976,23240 -228211,O=C1CC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)Oc2ccccc21,0,0.48615813,3317 -228222,CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2,0,0.2721436,11058 -228233,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1cccc(F)c1,0,0.2543953,12233 -228241,COc1ccc(NC(=O)COc2coc(CN3CCCc4ccccc43)cc2=O)cc1,0,0.3441819,7411 -228250,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,0,0.20083469,16037 -228262,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c(OC)c1,0,0.11798536,21790 -228272,CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(Br)o3)c2)nn1,0,0.14088826,20381 -228284,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1OC,0,0.41328612,5064 -228297,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1,0,0.0886605,23007 -228322,O=S(=O)(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc(F)cc1,0,0.116059266,21894 -228334,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1,0,0.096328884,22773 -228337,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)c(OC)c1,0,0.39056355,5754 -228417,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4Cl)CC3)c2O1,0,0.19844143,16210 -228426,Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccc(F)cc2)c1=O,0,0.14779264,19946 -228433,O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccccn1,0,0.38164112,6039 -228441,Cc1cccc(NC(=O)CSc2nccn2Cc2ccco2)c1C,0,0.26116863,11776 -228451,Cn1c(N)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O,0,0.109956145,22224 -228452,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1,0,0.1971035,16307 -228479,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1F,0,0.35369015,7029 -228490,CC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.099652134,22654 -228506,COc1ccc(C)cc1NC(=O)CSc1nnc2ccc(-c3ccncc3)nn12,0,0.1733148,18091 -228507,CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)s1,0,0.42120075,4835 -228513,Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1,0,0.14296712,20244 -228524,CCCC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1,0,0.15471134,19444 -228530,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1,0,0.23124866,13859 -228536,COCCn1ccc2c(OCC(=O)Nc3ccccc3OC)cccc2c1=O,0,0.28022674,10583 -228546,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(-c3ccccc3S(C)(=O)=O)o2)cc1,0,0.47189662,3567 -228547,O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3ccccc3F)co2)CC1,0,0.21302205,15193 -228566,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,0,0.28971723,10008 -228569,CNC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc(C)c1C,0,0.3490806,7216 -228579,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2cc(F)ccc2F)cs1,0,0.45173466,4040 -228582,COc1ccc(CCNC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1,0,0.11423357,21992 -228586,COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(OC)c(OC)c2)cs1,0,0.39178976,5714 -228596,O=C(CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1)NCc1ccco1,0,0.11450289,21975 -228605,COc1ccc(CCN=C(N)NS(=O)(=O)c2cc(F)ccc2F)cc1,0,0.2584251,11965 -228612,COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1,0,0.123609535,21474 -228627,COc1cccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)c1,0,0.22449085,14343 -228630,O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1Cl,0,0.18384771,17293 -228637,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1,0,0.18853797,16959 -228652,O=c1[nH]cc(S(=O)(=O)N2CCCc3ccccc32)c(=O)[nH]1,0,0.27554217,10836 -228663,Cc1ccc(C)c(CSC2=NCCN2S(=O)(=O)c2ccccc2)c1,0,0.29489574,9752 -228676,Cc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.19382495,16560 -228685,Cc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.17536628,17951 -228691,Cc1cccc2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,0,0.5222075,2728 -228700,CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1,0,0.29670948,9670 -228720,Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1,0,0.31724805,8612 -228722,Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(C)c1,0,0.080462314,23229 -228735,Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)c1,0,0.25428957,12243 -228746,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)cc1,0,0.09145131,22928 -228760,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.21604612,14984 -228761,COc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc(OC)cc2)cc1,0,0.18161258,17458 -228780,O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCOCC1,0,0.08257513,23184 -228783,Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n(N)c1=O,0,0.21559428,15013 -228785,CCc1c(C)nc(SCC(=O)N2CC(C)OC(C)C2)[nH]c1=O,0,0.060954023,23516 -228798,COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1,0,0.4538736,3982 -228818,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(CC)CC4)nn3)CC2)cc1,0,0.2853135,10262 -228821,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)N1CCc2ccccc21,0,0.2600042,11858 -228822,CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,0.2649718,11528 -228833,COc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1,0,0.43306273,4538 -228844,COc1ccc(CNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.5950749,1681 -228851,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCCN1CCOCC1,0,0.10294396,22536 -228865,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCC(C)C,0,0.10451113,22462 -228872,Cc1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1,0,0.1341924,20841 -228876,COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.25227255,12383 -228884,Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O,0,0.13062476,21078 -228888,CC(C)CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.2065484,15638 -228894,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C(=O)N2CCN(C)CC2)cc1,0,0.1695226,18351 -228911,CCc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1,0,0.32970473,8027 -228935,Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)c1C,0,0.49575987,3148 -228948,COc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1OC,0,0.24337679,13022 -228962,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.20211585,15947 -228963,O=C(NCCO)C(=O)NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F,0,0.20831461,15502 -228982,O=C(CSc1nccn(-c2ccc(F)c(Cl)c2)c1=O)NC1CCCC1,0,0.14435731,20157 -228983,COc1ccccc1-n1ccnc(SCC(=O)NCCc2ccccc2)c1=O,0,0.17334463,18087 -229030,COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1,1,0.5512628,2238 -229033,CCOc1ccc(OCC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1,0,0.23066878,13902 -229043,CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)cc1,0,0.118116215,21784 -229064,O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.13646987,20673 -229071,O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.19844428,16209 -229079,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.2339026,13674 -229096,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1OC,0,0.19870462,16183 -229112,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc([N+](=O)[O-])c1,0,0.23136045,13850 -229116,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)on3)nc1=O)CCCC2,0,0.17361766,18072 -229136,COc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1OC,0,0.2520217,12407 -229149,CN(C)CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1,0,0.49605232,3143 -229157,COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2cccs2)c1,0,0.56652105,2029 -229174,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccc(F)cc1,0,0.46042305,3830 -229192,COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)COc3ccccc3C)CC2)cc1,0,0.15116286,19714 -229204,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2OC)cc1,0,0.4060447,5270 -229210,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCC(C)C)cc1,0,0.22005086,14661 -229211,COc1ccccc1CNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1,0,0.26633725,11426 -229218,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.21580842,14995 -229229,COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2,0,0.20275597,15890 -229238,COc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)cc1,0,0.37704968,6182 -229241,Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c(C)c1,0,0.17571378,17926 -229248,O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccccc2)C1,0,0.1315679,21024 -229275,O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)cc1,0,0.23603621,13509 -229288,COc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccccc1,0,0.5864766,1776 -229297,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCCN1CCOCC1,0,0.43364593,4517 -229303,CCOc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.27148244,11098 -229314,CCn1c(=NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cccc(OC)c21,0,0.45431447,3968 -229323,O=C(NCCc1nnc2ccc(SCC(=O)N3CCOCC3)nn12)c1ccccc1,0,0.06281485,23494 -229327,CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.17744489,17791 -229329,O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(F)cc1F,0,0.104600385,22460 -229338,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccccc1,0,0.14778425,19948 -229340,COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1,0,0.13209096,20981 -229356,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)cc1,0,0.19360755,16580 -229359,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(Cl)cc1,0,0.31410918,8781 -229366,O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1C(F)(F)F,0,0.29308304,9835 -229367,Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1,0,0.10209458,22571 -229375,O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,0,0.20491137,15739 -229391,CCOC(=O)C1CCCN(S(=O)(=O)CCNC(=O)c2ccc3c(c2)OCO3)C1,0,0.11735896,21827 -229396,Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCN2CCOCC2)c(C)c1,0,0.36372823,6667 -229399,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccncc1,0,0.66243774,1005 -229405,O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCC1CCCO1,0,0.4457065,4188 -229412,Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)ccc1F,0,0.29614085,9695 -229421,COc1cccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)c1,0,0.19854139,16200 -229434,Cc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1C,0,0.2408216,13197 -229472,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2,0,0.1743642,18024 -229485,COCCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2,0,0.1024619,22556 -229495,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1cccc(F)c1,0,0.11046033,22203 -229498,CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c(c1=O)SCC2,0,0.15133253,19700 -229503,O=C(NCCS(=O)(=O)NCc1ccccc1)c1ccc2c(c1)OCO2,0,0.19006298,16855 -229507,COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc(C)cc2)cc1,0,0.38317996,5999 -229513,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1n[nH]c(=O)c2ccccc12,0,0.38677078,5881 -229516,O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccc(F)c1,0,0.14886913,19871 -229517,O=C(NCc1nnnn1-c1ccc(F)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,0,0.16981316,18329 -229518,Cc1ccccc1NC(=O)CSc1nnc2ccc(-c3ccccn3)nn12,0,0.24699861,12775 -229519,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1ccc(F)cc1F,0,0.15972811,19035 -229521,COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,1,0.63266724,1267 -229529,Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCc1ccccn1,0,0.39924923,5465 -229539,CCCCN(C(=O)C1CCCC1)C1CCS(=O)(=O)C1,0,0.221485,14538 -229544,O=C(Cc1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.18855466,16958 -229547,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,0,0.33553505,7770 -229552,CC(C)CN(C(=O)c1cccs1)C1CCS(=O)(=O)C1,0,0.20831098,15503 -229556,COc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1C,0,0.36460197,6636 -229567,COC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccccc1,0,0.20153566,15987 -229588,O=C(NCCS(=O)(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.15497172,19423 -229606,CCN(CC)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,0,0.19373606,16567 -229610,COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC,0,0.19147371,16739 -229615,COc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)c(OC)c1,0,0.30218655,9386 -229618,CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1,0,0.12618245,21323 -229649,CCCCN(C(=O)c1ccco1)C1CCS(=O)(=O)C1,0,0.15178448,19664 -229673,COc1ccc(N2CCN(S(=O)(=O)CCNS(=O)(=O)c3ccccc3)CC2)cc1,0,0.27119446,11127 -229681,Cc1cc(=O)[nH]c2nnc(SCC(=O)N3CC(C)OC(C)C3)n12,0,0.08699514,23059 -229698,COc1ccc(C(=O)NCCS(=O)(=O)N(C)Cc2ccccc2)cc1,0,0.3166436,8643 -229701,O=C(NCCS(=O)(=O)NCc1cccnc1)c1ccccc1,0,0.25987342,11869 -229703,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccco2)c1,0,0.2528483,12343 -229708,CCOC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2cccc(OC)c2)CC1,0,0.17898864,17669 -229727,CCOCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,0,0.3358959,7756 -229730,O=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CCC3,0,0.25751507,12022 -229739,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1Cl,0,0.08307667,23169 -229743,Cc1ccccc1-n1ccnc1SCC(=O)NCC1CCCO1,0,0.18201445,17437 -229750,Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.086758055,23065 -229755,CCCCN(C(=O)C1CC1)C1CCS(=O)(=O)C1,0,0.221485,14539 -229765,Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(=O)n2c1,0,0.3033459,9316 -229766,COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cc(C)ccc4n3)C(c3ccc(C)cc3)C2)cc1,0,0.5190436,2776 -229772,Cc1cc(C)c(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C)c1,0,0.37212104,6376 -229776,Cc1ccc2nc(SCC(=O)N3CCC(C)CC3)nc(=O)n2c1,0,0.17923017,17640 -229779,O=C(Cc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.3378811,7669 -229791,CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n12,0,0.14421669,20170 -229802,NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1,0,0.117334425,21830 -229803,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1c(F)cccc1F,0,0.07836218,23274 -229805,O=C(CSc1nncc(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1,0,0.094989106,22820 -229810,CC1CCN(C(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)CC1,0,0.10503506,22441 -229815,COc1ccc(C(=O)NCCS(=O)(=O)N2CCCC2)cc1,0,0.25444373,12229 -229828,COc1ccccc1CNS(=O)(=O)CCNC(=O)c1ccccc1,0,0.3004087,9462 -229845,COc1ccc(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1C,0,0.37217125,6374 -229847,COc1ccc(S(=O)(=O)NCC(c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.30241686,9370 -229851,CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)C1,0,0.24348642,13018 -229858,O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC1CCCC1,0,0.21075043,15345 -229882,Cc1ccc2nc(SCC(=O)OCc3ccccc3)nc(=O)n2c1,0,0.28305224,10405 -229888,Cc1cccn2c(=O)nc(SCC(=O)N3CCCCC3)nc12,0,0.20792624,15528 -229895,O=C(CC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.20574147,15685 -229914,Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1,0,0.19230649,16679 -229915,O=C(CSc1ccc(-c2ccccc2)nn1)NC1CCCCC1,0,0.10805381,22310 -229917,COc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCN2CCOCC2)cc1,0,0.19080652,16790 -229923,CC1CN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC(C)O1,0,0.07354877,23366 -229928,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccon1,0,0.10939443,22254 -229951,CN1CCN(C(CNC(=O)c2ccc(Br)o2)c2ccc(F)cc2)CC1,0,0.105701566,22408 -229958,CN(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,0,0.39793298,5506 -229959,CCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1,0,0.33777216,7673 -229961,COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1,0,0.26532647,11505 -229968,COCCn1c(=NC(=O)CCS(=O)(=O)c2ccccc2)sc2cc(F)ccc21,0,0.35590607,6939 -229986,COc1ccccc1NC(=O)CSc1nc(=O)n2cc(C)ccc2n1,0,0.21225019,15236 -230000,COc1ccccc1NC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,0,0.32887295,8069 -230001,COc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)cc1OC,0,0.12095558,21627 -230003,O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CC1,0,0.08352113,23159 -230007,O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCC1,0,0.09440279,22839 -230014,CN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1,0,0.10333866,22516 -230026,O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)Nc1ccc2c(c1)OCO2,0,0.10366639,22502 -230029,COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,0,0.118182085,21781 -230031,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCC3)o2)cc1,0,0.12585267,21346 -230033,CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1,0,0.4461696,4174 -230040,Cc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)sc2cc1C,0,0.4696209,3613 -230056,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC,0,0.31210577,8870 -230080,O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1700674,18309 -230084,Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1C,0,0.28560176,10244 -230112,Cc1ccc(C(=O)c2ccccc2C(=O)Nc2ccccc2)cc1,0,0.47699296,3472 -230117,O=C([O-])c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,0,0.7593198,431 -230147,O=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc2c1=O,0,0.22837116,14078 -230163,COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1,1,0.97344613,8 -230204,C=CCC(C(=O)NC(C)c1ccccc1)N1CCOCC1,0,0.18081811,17534 -230208,O=Nc1c(O)c2ccccc2c2ccccc12,1,0.5480524,2290 -230216,Cc1ccc(S(=O)(=O)/N=c2\scc(C)n2C)cc1,0,0.3686452,6508 -230229,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCC(=O)Nc1ccccc1,0,0.19935122,16130 -230257,COc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1,0,0.2192278,14727 -230265,COc1ccc(C(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1OC,0,0.37840316,6132 -230272,COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c1,0,0.33010113,8010 -230291,CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4ccc(F)cc4)cc1c32,0,0.21707688,14889 -230300,O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1F,0,0.31471717,8742 -230309,COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1,1,0.83261305,189 -230344,COc1ccccc1N1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1,0,0.2486335,12656 -230345,Cc1c(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c(=O)n1C,0,0.08791006,23035 -230352,CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1,0,0.3552186,6963 -230353,COc1ccc(Br)cc1C1CC(=O)N2CN(C)CSC2=C1C#N,0,0.53096414,2585 -230368,Cc1ccc2nc(SCC(=O)c3ccccc3)nc(=O)n2c1,1,0.30733117,9092 -230404,O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(F)c1,0,0.25977004,11880 -230426,COc1ccc(C(=O)c2oc3ccc(Br)cc3c2NC(C)=O)cc1,0,0.4701588,3596 -230428,COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21,0,0.2012781,15998 -230429,O=C(COc1ccccc1)Nc1nnc(-c2ccc(F)cc2)o1,0,0.12080421,21639 -230436,CNC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2,0,0.27652675,10784 -230459,Cn1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)n(C)c1=O,0,0.18126741,17495 -230461,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCc2ccco2)c1,0,0.74430877,493 -230476,COc1ccccc1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.19755541,16276 -230502,COc1ccc(CNC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1,0,0.36143056,6745 -230503,O=C1CCc2cc(NS(=O)(=O)c3ccccc3)cc3c2N1CC3,0,0.31504107,8724 -230506,O=C1CCc2cc(S(=O)(=O)NCc3ccccc3)cc3c2N1CC3,0,0.32859424,8078 -230531,Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1,0,0.07659797,23317 -230562,Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1,0,0.095652804,22801 -230573,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)s1,0,0.15862663,19131 -230585,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1,0,0.29651356,9678 -230588,Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCc1ccccc1,0,0.22454481,14340 -230602,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1,0,0.26544982,11499 -230608,Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1,0,0.15727986,19234 -230611,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)c(F)c1,0,0.2082584,15506 -230613,CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1,0,0.23323753,13722 -230631,COc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1OC,0,0.40621576,5264 -230635,CCOc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.2636429,11628 -230636,Cc1ccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)cc1,0,0.20327656,15858 -230657,CCOC(=O)N1CCN(C(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1,0,0.15676099,19277 -230667,COc1cccc(C(=O)NCCS(=O)(=O)N2CCOCC2)c1,0,0.26714712,11375 -230670,COc1cccc(C(=O)NCCS(=O)(=O)NCc2cccs2)c1,0,0.24967436,12589 -230688,O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccccc1,0,0.1312762,21043 -230691,O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.1924894,16666 -230700,COc1ccc(-n2nnnc2CNC(=O)c2ccc3ccccc3c2)cc1,0,0.33253485,7916 -230705,CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccco3)c2)nn1,0,0.20540889,15707 -230706,COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3OC)cs2)cc1,0,0.25923312,11916 -230714,O=C1CC2(CCN(C(=O)COc3ccccc3F)CC2)Oc2ccccc21,0,0.23335437,13715 -230720,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)c1,0,0.27394563,10937 -230725,O=C(NCCc1ccccc1)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.617623,1414 -230731,Cn1c(SCC(=O)c2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O,0,0.41260415,5082 -230736,O=C(NCC(c1ccco1)N1CCOCC1)c1c(F)cccc1F,0,0.17858888,17705 -230743,COc1cccc(-c2ccc3nnc(SCC(=O)N4CCOCC4)n3n2)c1,0,0.11312979,22058 -230745,COc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O,0,0.19224739,16684 -230750,COc1ccc(NC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1,0,0.34560046,7347 -230757,CNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O,0,0.13463919,20807 -230764,COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)c1,0,0.16733408,18501 -230779,Cc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1,0,0.19137125,16747 -230793,Cc1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)c(C)c1,0,0.45460847,3963 -230794,COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccccc3)n2)cc1,0,0.35135037,7113 -230798,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,0,0.33139715,7955 -230802,O=C1CC(NS(=O)(=O)c2cccs2)CN1c1ccc(Cl)cc1,0,0.24097529,13187 -230811,N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.23213498,13792 -230814,NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,0,0.14010768,20438 -230817,Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C,0,0.19756338,16274 -230818,CCN(CC)c1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1,0,0.14820488,19918 -230819,CC(C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O,0,0.27353427,10958 -230822,O=C(NCCS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1,0,0.34080055,7553 -230832,CCC1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C,0,0.22383441,14394 -230844,S=C(Cc1ccccc1)NCCc1ccccc1,0,0.45691288,3910 -230856,Cc1ccc(OCC(=O)NC(=S)Nc2ccccn2)c(Br)c1,0,0.33766663,7677 -230858,CCN1CCN(C(CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1,0,0.18294533,17358 -230860,O=C(Nc1ccc2c(c1)OCO2)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O,0,0.33048132,7995 -230889,Cc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c(C)c1,0,0.23092705,13886 -230892,O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F,0,0.1733335,18089 -230936,COc1ccc2c(c1)C(c1ccccc1)NC(=O)C2,0,0.50630903,2975 -230940,CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2,0,0.2688634,11274 -230954,Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccs1,0,0.22968298,13979 -230962,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1,0,0.21011905,15395 -230970,CCOc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.22063944,14605 -230973,CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)CC1,0,0.10925314,22259 -231009,COc1ccccc1CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.12305566,21503 -231021,CC1CCCCC1NC(=O)c1c(O)nc2ccccn2c1=O,0,0.25284564,12345 -231027,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1Br,0,0.2114166,15295 -231049,CCNC(=O)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1,0,0.20241095,15919 -231051,COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1,0,0.24737701,12747 -231065,CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1,0,0.11466624,21968 -231067,COc1ccc(N2CCN(C(CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1,0,0.11735337,21828 -231077,COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,0,0.50065184,3065 -231090,CCOc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.26785535,11331 -231099,C=CCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O,0,0.19822136,16225 -231117,O=C(CC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1,0,0.263445,11638 -231127,COc1cccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c2ccccc2)c1,0,0.64441866,1154 -231128,COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,0,0.39270067,5692 -231130,CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1,0,0.50056505,3066 -231161,O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F,0,0.6070618,1528 -231173,Cc1ccc(/C=N\NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)o1,0,0.3069201,9117 -231178,COc1ccc(CC(=O)NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,0,0.5236785,2703 -231200,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccc(F)cc1,0,0.07133957,23405 -231247,CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2,0,0.17678921,17847 -231250,O=C(NCCS(=O)(=O)N1CCCC1)c1ccccc1,0,0.24702907,12772 -231284,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2,0,0.11314407,22057 -231287,CC1CCN(C(=O)CSc2nc(=O)n3ccccc3n2)CC1,0,0.15234633,19616 -231294,Cc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1,0,0.16990244,18323 -231296,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c1C,0,0.26255646,11701 -231298,CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1,0,0.21185341,15263 -231299,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccco1,0,0.21826722,14801 -231302,CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SC(C)C2,0,0.0942262,22845 -231313,O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)C1CC1,0,0.25372735,12283 -231319,COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1OC,0,0.13557833,20741 -231324,COc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)cc1,0,0.58173835,1837 -231346,COc1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)o2)c1,0,0.5032224,3021 -231411,COc1cc(OC)cc(C(=O)NCCS(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.26754498,11350 -231417,Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)ccc1F,0,0.2849435,10290 -231420,CC(C)CN(C(=O)C1CCCO1)C1CCS(=O)(=O)C1,0,0.23251322,13769 -231425,O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1cccc(F)c1,0,0.21653251,14941 -231426,COc1ccc(C)cc1S(=O)(=O)NCC(c1ccco1)N1CCc2ccccc2C1,0,0.10258077,22551 -231427,COc1cccc(C(=O)NCC(c2ccco2)N2CCc3ccccc3C2)c1,0,0.32254,8365 -231430,CCOC(=O)c1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1,0,0.20353955,15841 -231440,CCOc1cccc2sc(=NC(=O)CCS(=O)(=O)c3ccc(F)cc3)n(C)c12,0,0.43200174,4566 -231445,Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.33019438,8005 -231452,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CC2)CC1,0,0.21079175,15340 -231470,CC1CCCN(S(=O)(=O)CCNC(=O)c2ccccc2)C1,0,0.23574567,13536 -231510,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccc(F)cc1,0,0.11284697,22078 -231526,CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c2O1,0,0.17110622,18220 -231532,O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccccc1,0,0.32084253,8446 -231533,COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.17049459,18276 -231537,CN(C)CCCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1cccs1,0,0.18519014,17209 -231542,Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCN(C)C)c4c3CCCC4)sc2c1,0,0.41457418,5027 -231549,Cc1ccc(C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.24943776,12610 -231569,O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(Br)o1,0,0.15229775,19621 -231598,CCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,0,0.05580167,23560 -231610,COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccc(OC)cc2)CS(=O)(=O)C3)cc1,0,0.2588187,11939 -231633,COc1ccccc1N1CC(C(=O)Nc2nnc(SCC(=O)NC(C)C)s2)CC1=O,0,0.10629049,22384 -231644,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1,0,0.072496004,23388 -231673,CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1,0,0.23392373,13671 -231676,CC(=O)Nc1ccc(S(=O)(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1,0,0.3147431,8741 -231689,COc1ccc(OC)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12,0,0.27880335,10658 -231724,COc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)c1,0,0.44759563,4136 -231730,Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccccc2)c1,0,0.27034375,11189 -231740,N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1,0,0.20387751,15820 -231746,COc1cccc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1,0,0.1350166,20780 -231752,CCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1,0,0.1018529,22577 -231761,COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.19003019,16858 -231771,COCCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14773771,19950 -231782,O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1ccc(Cl)nc1,0,0.3162649,8662 -231798,CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C1CCS(=O)(=O)C1,0,0.12209157,21558 -231829,O=C(COC(=O)c1cc(Br)ccc1O)NCC1CCCO1,0,0.16468056,18688 -231854,C/C=C/c1ccc2c(c1)OCO2,0,0.42169404,4823 -231857,O=[N+]([O-])c1ccc(F)cc1F,0,0.3270099,8159 -231860,O=P(O)(OCc1ccccc1)OCc1ccccc1,0,0.32635763,8201 -231865,CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(OC)c(OC)c2)cc1OCC,0,0.16095018,18963 -231869,COc1cccc(COC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1OC,0,0.32377437,8312 -231876,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1,0,0.13373575,20871 -231879,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(Oc2ccccc2)c1,0,0.34876955,7227 -231882,COc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.28469756,10314 -231887,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1CCc1ccccc1,0,0.17746466,17789 -231890,O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15765887,19206 -231892,CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1,0,0.15118597,19711 -231894,CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)CCOc1ccc(Cl)cc1,1,0.16762361,18481 -231898,CC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1,0,0.17494135,17981 -231899,COc1cc(/C=C/C(=O)OCC(=O)NCc2ccccc2OC)ccc1O,0,0.35336712,7039 -231907,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1,0,0.13143343,21033 -231917,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)cc1F,0,0.31910488,8530 -231922,COc1ccc(NC(=O)CN(C)C(=O)c2csc3c2CCCC3)cc1,0,0.19969872,16112 -231950,O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.46913582,3622 -231997,COc1cccc(CN(C)C(=O)CCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1OC,0,0.27099615,11138 -232008,COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC,0,0.45141885,4051 -232017,O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCC1,0,0.10956402,22245 -232037,CC(OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC1CCCCC1C,0,0.07514463,23337 -232057,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1,0,0.4020926,5378 -232067,COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1,0,0.28081667,10548 -232072,Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3N3CCCC3)C2=O)cc1,0,0.2188603,14757 -232080,COCCN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2504733,12519 -232089,Cc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1,0,0.12766117,21236 -232093,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCCOc1ccccc1,0,0.12021869,21665 -232105,CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11607767,21891 -232109,CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2,0,0.37796223,6149 -232128,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2)CC1,0,0.48264968,3368 -232146,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O,0,0.666794,956 -232152,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.22857517,14057 -232165,CCN(C(=O)CSc1nncn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.09279725,22882 -232186,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccccc2Br)s1,0,0.38913515,5801 -232191,O=C(CCNC(=O)c1ccccc1Cl)NCc1cccnc1,0,0.15293136,19574 -232198,CCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.13598415,20713 -232216,CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C,0,0.25620043,12108 -232217,CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C1CCS(=O)(=O)C1,0,0.19075541,16797 -232228,O=C(COc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.2590736,11927 -232266,Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1,0,0.21750553,14866 -232272,CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c1,0,0.18199651,17438 -232274,CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1,0,0.17171887,18192 -232280,Cc1ccc(C)c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1,0,0.3699247,6455 -232296,COc1ccccc1C(CNC(=O)C(C)(C)Oc1ccc(Cl)cc1)N1CCCC1,0,0.29692185,9655 -232314,CCOc1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1,0,0.20381726,15825 -232315,CCN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11118677,22177 -232318,CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1,0,0.35132483,7115 -232330,Cc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C,0,0.42463765,4756 -232339,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccc(C)cc3)c2)CC1,0,0.14822137,19915 -232377,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl,0,0.22573236,14261 -232383,CC1(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCS(=O)(=O)C1,0,0.04472245,23609 -232387,O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.24976598,12583 -232398,O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc(Cl)c1,0,0.46545693,3714 -232403,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2sccc2C(N)=O)n(C)c1=O,0,0.08878946,23002 -232412,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c1,1,0.34088704,7547 -232419,Cc1csc(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)n1,0,0.15658168,19299 -232442,CCCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)c(=O)[nH]c1=O,0,0.12580739,21349 -232443,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccccc1,0,0.14872795,19883 -232455,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2ccccc2cc1O,0,0.4902637,3261 -232462,COc1ccccc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCO1,0,0.17818338,17739 -232482,COc1ccc(NC(=O)CN(C)C(=O)CCCc2c[nH]c3ccccc23)cc1,0,0.2660165,11454 -232502,CCCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.18579417,17162 -232507,O=C(CSc1n[nH]c(-c2cccs2)n1)NCCc1ccccc1,0,0.22285552,14451 -232528,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.15103301,19725 -232532,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2)CC1,0,0.40769014,5220 -232537,COc1cc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OC(F)F,0,0.20460522,15767 -232542,CCc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.18862975,16954 -232545,CSc1ccccc1NC(=O)CN(C)C(C)C(=O)NC(=O)NC1CCCCC1,0,0.086980276,23060 -232563,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.20105535,16016 -232569,CC1CCCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1,0,0.10630009,22383 -232573,CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)Cc1c(F)cccc1Cl,0,0.1422648,20293 -232579,CN(C(=O)c1cn2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24379683,13000 -232602,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2SC)CC1,0,0.33727995,7697 -232615,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1oc2ccccc2c1C,0,0.2682819,11303 -232644,O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1ccccc1,0,0.14360397,20202 -232654,COc1ccccc1CCC(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.116313964,21881 -232667,COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1,0,0.2516682,12424 -232675,O=C(NCC(c1ccco1)N1CCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1,0,0.21157208,15280 -232679,O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1,0,0.21477091,15075 -232680,CC(=O)c1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.2306296,13906 -232688,Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CCC1,0,0.26171732,11748 -232711,Cc1cc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)no1,0,0.13779502,20589 -232717,COc1ccccc1CNC(=O)CSC(=S)N1CCCC1,0,0.13493268,20787 -232730,Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n1,0,0.2835727,10387 -232747,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCC1,0,0.2310703,13876 -232755,CC(C)(CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,0,0.2244548,14348 -232760,O=C(NNC(=O)c1ccccc1Cl)c1csc(N2CCOCC2)n1,0,0.30691844,9118 -232767,CC(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)N1CCOCC1,0,0.21611415,14979 -232768,COc1ccccc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1,0,0.3126183,8842 -232777,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)c1,0,0.1344935,20825 -232786,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.24454002,12949 -232792,Cc1ccc(C)c(OCCC(=O)NNC(=O)Cn2nc(C)cc2C)c1,0,0.16955385,18348 -232798,CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.13470252,20804 -232800,Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(Cl)ccc4Cl)CC3)c2c1C,0,0.4606927,3825 -232818,COc1cccc(CC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.14881139,19876 -232849,COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1OC,0,0.1593597,19066 -232850,O=C(CC1CCCC1)NNC(=O)c1ccc(F)cc1,0,0.18731321,17052 -232855,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(C)c1,0,0.084228754,23136 -232859,COc1cc(OC)c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC,1,0.4597246,3853 -232863,Cc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1,0,0.15428466,19476 -232881,O=C(COC(=O)Cc1ccc(F)cc1)NCCc1ccccc1,0,0.13563462,20735 -232892,COc1ccc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1,0,0.1350292,20779 -232911,Cc1csc(=O)n1CC(=O)OC(C)C(=O)Nc1cccc(Cl)c1,0,0.14322749,20231 -232914,COc1ccccc1C(=O)NC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.3318496,7942 -232926,CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1,0,0.23119181,13868 -232929,O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCCC1,0,0.15944622,19057 -232930,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)C1=O,0,0.21378638,15137 -232934,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.35960904,6816 -232939,COCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12069315,21645 -232942,Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F,0,0.10594598,22399 -232946,CCS(=O)c1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19138202,16746 -232950,COc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1,0,0.3014053,9420 -232966,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.06955426,23427 -232981,CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(Cl)cc3s1)CS2,0,0.2007469,16045 -232996,COc1ccc(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1F,0,0.23476595,13623 -232999,COc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1,0,0.16559269,18625 -233000,CN(C)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1,0,0.12597486,21337 -233002,Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c(C#N)c1C,0,0.18225086,17416 -233004,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)N(C)c1ccccc1,0,0.16394009,18742 -233015,O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2c(c1)OCCO2,0,0.27884305,10653 -233033,CCOc1ccc(N2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1,0,0.17602785,17903 -233040,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,0,0.15756014,19211 -233045,O=C(COC(=O)c1cc(Cl)ccc1O)NCC1CCCO1,0,0.19583929,16410 -233047,CC(C)Cn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O,0,0.119681604,21690 -233048,CCOc1ccc(C(=O)NNC(=O)c2cc(C)oc2C)cc1,0,0.35126624,7119 -233057,Cc1c(Cl)cccc1N=C1SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.13598824,20712 -233059,COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)N3CCOCC3)ccc2Cl)cc1,0,0.1924955,16665 -233060,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,0,0.21192656,15260 -233072,CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1,1,0.45405012,3975 -233079,O=C(COC(=O)C1(c2ccccc2)CC1)NNC(=O)c1ccccc1F,0,0.21730548,14876 -233100,N#CCN(C(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccccc1,0,0.12522344,21388 -233102,O=C(COC(=O)c1cc(Br)ccc1O)Nc1cccnc1Cl,0,0.22036463,14633 -233128,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(C(N)=O)cc2)c1,0,0.30785242,9072 -233131,COc1ccc(C(CNC(=O)c2ccc(-c3ccccc3Cl)o2)N2CCOCC2)cc1,0,0.4892896,3277 -233137,COc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCO4)o2)cc1,0,0.23728453,13412 -233142,O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.21505415,15053 -233153,O=C(Cc1c(F)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.26039287,11829 -233157,CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccccc3)c2O1,0,0.14095417,20378 -233159,CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccccc1,0,0.18689454,17077 -233166,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.22064538,14604 -233171,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.1360398,20705 -233220,COc1ccc2oc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)c(C)c2c1,0,0.31700233,8628 -233227,CN(CC(=O)Nc1ccccc1Cl)C(=O)CSC(=S)N1CCCC1,0,0.15007122,19790 -233234,O=C(COC(=O)c1cnccn1)c1ccc(-c2ccccc2)cc1,0,0.2862093,10211 -233243,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.1853612,17196 -233244,CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1,0,0.2470203,12774 -233250,CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1,0,0.22014485,14654 -233260,COc1cc(C(=O)NNC(=O)c2cc(=O)[nH]c3ccccc23)cc(OC)c1OC,0,0.51357406,2870 -233261,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCc2ccccc21,0,0.26661167,11408 -233262,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1cccc(OC)c1OC,0,0.20904872,15453 -233270,CC1CCC(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)CC1,0,0.120581225,21649 -233281,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCCC(C(F)(F)F)C1,0,0.15673263,19280 -233283,COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3s2)c1,0,0.21179844,15267 -233284,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCC(C(F)(F)F)C1,0,0.1756006,17934 -233288,O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCOCC1,0,0.54734004,2308 -233307,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1,0,0.13561772,20740 -233331,O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1Cl,0,0.16019872,19010 -233335,O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1,0,0.21897028,14749 -233342,CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.20332035,15853 -233343,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccc(Cl)cc2)s1,0,0.44158918,4296 -233345,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccn3C)CC2)c1,0,0.1432283,20230 -233357,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Br)CC3)cc2C1=O,0,0.2400579,13252 -233372,CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.0706807,23417 -233374,O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.24965839,12590 -233383,O=C(COC(=O)c1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.16736126,18499 -233392,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,0,0.18053983,17558 -233398,COc1ccc(CCN2CC(C(=O)Nc3cc(F)ccc3F)CC2=O)cc1OC,0,0.23046541,13918 -233411,O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCCCCCC1,0,0.18158585,17461 -233432,COc1ccccc1C(=O)NCCC(=O)NCC(c1ccccc1OC)N1CCCC1,0,0.28325415,10398 -233434,COc1cc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc(OC)c1,0,0.23118205,13869 -233440,Cc1ccsc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1sccc1C,0,0.17378587,18064 -233452,COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.23458633,13632 -233454,CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCCC1=O,0,0.06356717,23489 -233455,O=C(CCNC(=O)c1ccccc1Cl)NNC(=O)c1ccccc1O,0,0.45411488,3973 -233474,CCCCn1c(N)c(N(CCOC)C(=O)c2nn(CC)c(=O)c3ccccc23)c(=O)[nH]c1=O,0,0.25713417,12053 -233478,O=C(COc1ccccc1F)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.18887186,16932 -233487,CCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.14051718,20406 -233490,Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCC3CCCO3)CC2)cc1,0,0.16332951,18791 -233498,CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1,0,0.18432465,17271 -233502,COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OC(C)C(=O)N3CCOCC3)c2)cc1,0,0.19660474,16336 -233507,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(OC)c(OC)c1OC,0,0.20611545,15667 -233521,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C1=O,0,0.2218497,14503 -233534,CC1CCCC(C)N1C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.04089195,23617 -233540,O=C(NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1cccc(Cl)c1,0,0.40556479,5284 -233545,COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O,0,0.093668915,22863 -233564,O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1,0,0.29195255,9895 -233574,Cc1ccc(Cn2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1,0,0.15973394,19033 -233596,Cc1ccc(CNC(=O)CCn2cc(-c3ccc(C)cc3)nc2CCN)cc1,0,0.30364102,9293 -233602,Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.1907698,16793 -233612,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1,0,0.29790527,9603 -233614,Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1,0,0.2409672,13188 -233632,CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14533918,20101 -233638,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1,0,0.17694393,17832 -233646,COCCN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11590984,21903 -233656,CN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccccc1,0,0.31130722,8905 -233674,COC(=O)C1CCN(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0,0.16985838,18326 -233680,COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC2CCCO2)c1,0,0.4159291,4981 -233688,COCCN(C(=O)COC(=O)C1CC1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15054703,19757 -233693,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.4673793,3665 -233722,COc1ccc(C(C)=O)cc1COC(=O)CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14654447,20031 -233730,O=C(COC(=O)Cc1cccs1)Nc1ccc(OC(F)(F)F)cc1,0,0.11989052,21675 -233736,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1,0,0.15250675,19605 -233741,CC12CCC(=O)N1C(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2,0,0.12154322,21588 -233753,COc1ccccc1C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1)N1CCCC1,0,0.39045635,5758 -233762,O=C(CN1C(=O)NC2(CCCC2)C1=O)NNC(=O)c1ccc(F)cc1,0,0.15179819,19662 -233770,Nn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1ccccc1F,0,0.19654682,16342 -233786,CCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14010285,20439 -233787,COc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nc3ccccc3c2C)cc1,0,0.468834,3630 -233791,CN(C(=O)COC(=O)COc1ccccc1Cc1ccccc1)c1ccccc1,0,0.17629404,17882 -233796,O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.15516528,19408 -233799,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(=O)cnc2ccccc21,0,0.15118478,19712 -233805,C=CCN1C(=O)c2ccc(C(=O)N(CC(C)C)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O,0,0.27185372,11069 -233811,CCOc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC,0,0.4236383,4775 -233830,Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1,0,0.17100777,18228 -233837,CCCCn1c(N)c(N(CCOC)C(=O)c2cnccn2)c(=O)[nH]c1=O,0,0.15908617,19084 -233850,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.34623215,7320 -233851,CCOC(=O)C1=C(COC(=O)COc2ccc(OCC)cc2)NC(=O)NC1C,0,0.09632425,22775 -233854,CCOc1ccc(C(=O)CCC(=O)NC2=NCCS2)cc1,0,0.25845575,11963 -233865,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.20140125,15993 -233896,O=C(COC(=O)c1cnccn1)NC(=O)c1ccccc1,0,0.19036186,16833 -233900,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O,0,0.14583857,20072 -233902,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.1001509,22632 -233946,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.12377968,21466 -233979,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCCCC1,0,0.1865802,17101 -234015,CCCn1c(N)c(N(CCOC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O,0,0.1300034,21107 -234019,COc1ccccc1NC(=O)C(C)OC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.27602297,10811 -234023,Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C,0,0.47832316,3446 -234040,O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(N2CCOCC2)cc1,0,0.16314733,18800 -234054,COCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.29389462,9801 -234055,CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1,0,0.36052138,6781 -234095,Cc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)c(C)c1,0,0.060028188,23527 -234099,COc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1,0,0.29029292,9981 -234118,COc1ccccc1C(=O)NCCC(=O)NNC(=O)Cn1ccc(C(F)(F)F)n1,0,0.1704352,18285 -234143,COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(OC)c1,0,0.19311419,16627 -234144,CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.22668196,14198 -234148,COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.3632669,6684 -234157,CC(Sc1nnc(-c2ccncc2)n1C)C(=O)NC1CCCCC1,0,0.09602878,22785 -234163,Cc1cc(NC(=O)CSCC(=O)Nc2nc3c(C)cccc3s2)no1,0,0.22739318,14155 -234165,CN(CC(=O)NNC(=O)CNC(=O)c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0,0.17106374,18223 -234172,COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCCC2)cc1,0,0.25087276,12487 -234173,CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1CCCCC1C,0,0.055252444,23563 -234193,Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1,0,0.20127265,15999 -234200,CC1CC(C)CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)C1,0,0.25851813,11958 -234250,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccccc2[nH]1,0,0.30901262,9023 -234252,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2C)C1=O,0,0.18468156,17247 -234266,COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2c1,0,0.22506176,14307 -234280,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC1CCCC1,0,0.18136981,17478 -234294,CSc1ccccc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.23987466,13264 -234307,O=C(COC(=O)c1ccccc1NCCO)NNC(=O)c1cccs1,0,0.16429053,18716 -234312,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.20645663,15646 -234321,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.13013048,21100 -234326,CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)cc1,0,0.15632415,19322 -234334,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCCCCC2)cc1,0,0.15941608,19058 -234359,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.23091207,13887 -234380,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.17209622,18165 -234389,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)COc1cccc2c1OC(C)(C)C2,0,0.27935007,10628 -234426,Cc1ccc(NC(=O)CSCC(=O)N=c2sccn2C)cc1,0,0.091410056,22930 -234443,COc1ccccc1-c1nnc(SC(C)C(=O)N2CCOCC2)o1,0,0.15173963,19668 -234444,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NNC(=O)C1COc2ccccc2O1,0,0.18160497,17459 -234449,CCN(CC1COc2ccccc2O1)C(=O)CN1C(=O)NC(C)(c2ccc(C)cc2)C1=O,0,0.22182277,14508 -234458,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,0,0.17147124,18204 -234473,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCc1ccc2c(c1)OCO2,0,0.10978546,22236 -234483,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0,0.078889325,23264 -234492,CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cc(=O)[nH]c3ccccc23)c1,0,0.24189636,13122 -234493,COc1ccc2oc(C(=O)OC(C)C(=O)N(C)c3ccccc3)c(C)c2c1,0,0.36549726,6605 -234502,COCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.094488926,22836 -234527,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.2208377,14585 -234538,Cc1cccc(OCC(=O)NNC(=O)Cn2c(=O)cnc3ccccc32)c1,0,0.16799167,18453 -234561,O=C(CCNC(=O)c1ccc(Cl)cc1)NCC(c1ccco1)N1CCCCC1,0,0.16413315,18732 -234564,CCCCn1c(N)c(N(CC(C)C)C(=O)C2CC(=O)N(Cc3ccccc3)C2)c(=O)[nH]c1=O,0,0.119011454,21728 -234570,Cc1ccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)cc1,0,0.29227737,9876 -234571,Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1,0,0.35492477,6978 -234572,CCC1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O,0,0.28099364,10534 -234575,Cc1cccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)c1,0,0.30636832,9151 -234623,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(F)(F)F)cc1,0,0.23989126,13262 -234647,COc1ccc(NC(=O)CSCC(=O)Nc2cccc3ncccc23)cc1,0,0.29702106,9650 -234657,Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)c([N+](=O)[O-])c1,0,0.14678776,20014 -234672,COc1ccc(CNC(=O)C(C)OC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1,0,0.08332632,23164 -234700,CC(C)Cn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.1520417,19642 -234704,Cc1noc(C)c1CSCC(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F,0,0.10433318,22469 -234717,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1,0,0.21901195,14742 -234725,CC1CCCCC1NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.24410386,12975 -234730,COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1OC,0,0.12908651,21152 -234742,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O,0,0.13284673,20934 -234750,O=C(NCc1ccccn1)c1ccccc1OCc1ccc(F)cc1,0,0.17959848,17621 -234751,CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1,0,0.26460722,11553 -234767,COc1ccc(C(CNC(=O)CSc2ccc(Br)cc2C)N2CCOCC2)cc1,0,0.22690478,14179 -234816,COc1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc(OC)c1,0,0.4016703,5392 -234818,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.23166896,13828 -234821,Cc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1,0,0.09574465,22798 -234823,Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCOCC1,0,0.082951315,23177 -234826,CCCCCN(C(=O)CCC(=O)OCc1ccc(Cl)cc1Cl)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.14446422,20150 -234856,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1,1,0.25003088,12563 -234876,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCC(O)CC3)cc2)cc1,0,0.3000769,9480 -234879,COc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1,0,0.38142458,6042 -234886,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1,0,0.09036581,22963 -234888,O=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.12939177,21137 -234895,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NC1CCCCCC1,0,0.1355646,20743 -234898,Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)nc1,0,0.19673583,16329 -234899,CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1,0,0.289757,10005 -234902,CC12CCC(=O)N1C(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)CS2,0,0.11768787,21809 -234912,CCOc1ncccc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21743068,14870 -234914,COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnc(C)cn3)c2C)cc1,0,0.36248252,6710 -234921,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNC(=O)c1ccco1,0,0.10681748,22365 -234927,CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(F)cc1,0,0.46416613,3735 -234945,CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.15284324,19579 -234952,O=C(Nc1ccccc1N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.30203846,9395 -234953,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OC)cc2OC)NC(=O)NC1C,0,0.27946806,10624 -234955,Cc1cccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1,0,0.07574095,23328 -234963,COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1,0,0.25382024,12276 -234980,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)c2ccccc2)cc1,0,0.20015307,16085 -234996,COc1cccc(CC(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1,0,0.19956738,16120 -234999,CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1,0,0.12170427,21580 -235003,Cc1ccc(C(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1,0,0.18241578,17399 -235005,CCN(CC)c1ccc(-c2nnc(SCC(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)o2)cc1,0,0.23483069,13617 -235017,Cc1cccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,0,0.19863491,16188 -235027,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1COc2ccccc2O1,0,0.17837574,17720 -235029,CSc1ncccc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15544197,19389 -235067,COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1,0,0.18478346,17237 -235069,CSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1,0,0.14358684,20204 -235074,O=C(CNC(=O)c1ccc(Br)o1)Nc1ncccc1O,0,0.34285536,7455 -235089,COCCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26787272,11330 -235100,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.18682998,17081 -235101,CN(C)S(=O)(=O)c1cccc(NC(=O)CO/N=C(\N)c2ccccc2)c1,0,0.28241205,10436 -235107,CCn1c(SCC(=O)N(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.14967324,19816 -235114,O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.15456003,19454 -235123,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(F)cc3)N3CCOCC3)c2)cc1,0,0.14184825,20320 -235139,CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O,0,0.15664424,19293 -235147,CC(C)CN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.097332485,22743 -235162,O=C(COC(=O)CCc1c[nH]c2ccccc12)NCCc1ccccc1,0,0.131533,21026 -235166,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccn3)CC2)c(C)c1,0,0.092371374,22899 -235180,Cc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,0,0.1867358,17094 -235188,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(Cl)cn1,0,0.13312928,20913 -235193,O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1,0,0.13633946,20681 -235194,O=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.34202194,7497 -235203,C=CCn1nc2ccccc2c1OC,0,0.3385893,7637 -235205,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccncc2)c1,0,0.25676218,12078 -235236,COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1,0,0.53148264,2573 -235237,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C,0,0.21997796,14668 -235241,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1,0,0.09037916,22962 -235245,Cc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c(C)c1,0,0.3091485,9015 -235248,CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1Cl,0,0.34045509,7566 -235249,CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1,0,0.3221397,8382 -235270,CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(Cl)cc1,0,0.06584491,23465 -235296,CSCCC(NC(=O)c1ccco1)C(=O)Nc1cc(C)ccn1,0,0.06826195,23439 -235298,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1,0,0.5116054,2900 -235306,O=C(NCc1cccnc1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,1,0.22174157,14512 -235324,CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1,0,0.107575856,22332 -235327,CCc1cc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)sc1C,0,0.281982,10471 -235332,Cc1ccc(C(=O)C(C)OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.34956884,7184 -235375,CCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C)oc2C)c1,0,0.26115265,11779 -235387,CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.0560762,23557 -235397,CC(OC(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21,0,0.5677598,2010 -235405,CSCCC(NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0,0.07314668,23371 -235416,O=C(CCc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1cccc(Cl)c1,1,0.34203908,7496 -235423,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1,0,0.074130505,23358 -235460,CCOc1ccc(C(=O)CCC(=O)Nc2cc(C)ccn2)cc1,0,0.29833603,9583 -235462,CCc1ccc(C(=O)NNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1,0,0.28492433,10294 -235463,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.36970773,6468 -235469,CCOc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2OC)cc1OC,0,0.4125612,5085 -235470,C/C(=N\OCC(=O)OCC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2,0,0.1940506,16542 -235471,CS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1,0,0.2567441,12079 -235487,Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)o2)o1,0,0.138039,20570 -235495,Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccs2)on1,0,0.25370386,12286 -235502,CC1CC1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.15910679,19083 -235522,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.16258276,18843 -235525,O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1nnc(-c2ccccc2)o1,0,0.08272157,23181 -235545,COc1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1[N+](=O)[O-],0,0.25138795,12454 -235547,O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(CCc2ccccc2)C1,0,0.11220967,22128 -235561,CSc1ncccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1,0,0.335004,7790 -235563,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1,0,0.1761735,17891 -235578,CC12CCC(=O)N1C(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2,0,0.090030394,22971 -235583,CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1[N+](=O)[O-],0,0.19717999,16303 -235590,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(N)c1,0,0.2571403,12052 -235605,Cc1nnc(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)n1N,0,0.09577939,22795 -235609,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2sccc2C)c(=O)[nH]c1=O,0,0.3816578,6038 -235629,CC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1,0,0.22171658,14514 -235636,Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1,0,0.16566645,18622 -235644,O=C(Oc1cccc(F)c1)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.28851154,10077 -235653,COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1OC,0,0.14365155,20198 -235657,Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(OC(F)F)cc1,0,0.14407304,20178 -235662,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)c(=O)[nH]c1=O,0,0.14123541,20362 -235669,COc1ccccc1CNC(=O)COc1cccc(-n2cnnn2)c1,0,0.2516113,12431 -235682,CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C(C)Oc2ccc(F)cc2)c(=O)[nH]c1=O,0,0.24021006,13243 -235704,CC(OC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCOCC1,0,0.091931224,22914 -235728,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.073824264,23362 -235729,CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25265545,12354 -235730,CN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.27068663,11163 -235749,Cc1cc(C)cc(OCC(=O)OCC(=O)NC2CCCCCCC2)c1,0,0.15203032,19643 -235751,CC1CCCC(C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.14513274,20115 -235753,Nc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1[N+](=O)[O-],0,0.2803051,10575 -235778,CCCn1c(N)c(C(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c(=O)[nH]c1=O,0,0.26612324,11443 -235786,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl,0,0.13492449,20788 -235795,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1C,0,0.25485012,12189 -235822,O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1cccc(Cl)c1,0,0.4394918,4351 -235830,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CC(C)c1ccccc1,0,0.20997755,15401 -235832,COc1ccccc1NC(=O)C(C)OC(=O)CCCOc1ccccc1,0,0.142924,20250 -235835,CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O,0,0.13086268,21063 -235842,N#CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.1661712,18577 -235853,COc1ccc(N2CCN(C(=O)COC(=O)Cc3cccc(OC)c3)CC2)cc1,0,0.1408117,20390 -235867,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2O)CC1,0,0.14531547,20103 -235873,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.25328982,12313 -235877,Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1,0,0.36753044,6538 -235879,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1N1CCOCC1,0,0.1350055,20781 -235880,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC(C)C2C)cc1,0,0.22061276,14609 -235883,Cc1ccc(OC(=O)CCNC(=O)c2ccccc2Cl)c(Br)c1,0,0.2129125,15201 -235886,COc1ccc(NC(=O)CN(C)C(=O)CC2CCCC2)cc1,0,0.18687059,17079 -235894,COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1,0,0.20879088,15472 -235924,COc1ccccc1C(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,0,0.1762419,17886 -235952,CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.07666608,23316 -235957,COc1ccc2oc(C(=O)N(Cc3ccco3)Cc3cccs3)c(C)c2c1,0,0.55998427,2117 -235972,Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.15518162,19406 -235989,CC(Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)NCC1CCCO1,0,0.14934987,19839 -236003,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.15600325,19343 -236012,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccccc2OCc2ccc(Cl)cc2)c1,0,0.3527636,7063 -236017,CC1CCCN(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1,0,0.1333292,20899 -236034,COc1ccccc1C(=O)NC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.24248344,13083 -236037,Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1,0,0.19505684,16462 -236043,COC(=O)CCCNC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1,0,0.3444915,7404 -236056,COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1,0,0.16056946,18987 -236079,CN(Cc1cccs1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.147694,19954 -236080,COCCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.13049996,21083 -236090,O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F,0,0.15889335,19099 -236110,O=C(NC1CCCCC1)c1ccc(COc2ccccc2)o1,0,0.20633084,15653 -236124,CCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC)C1CCS(=O)(=O)C1,0,0.13907187,20510 -236133,COc1ccccc1CNC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1,0,0.15158418,19677 -236142,Cc1ccnc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1,0,0.25897452,11932 -236160,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccccc2)CC1,0,0.12792481,21221 -236170,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,1,0.20003502,16094 -236174,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.2784336,10679 -236185,CC(C)CN(C(=O)COC(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.14407499,20177 -236196,CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O,0,0.22361487,14410 -236235,COc1ccc(CC(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.181334,17484 -236238,Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,0,0.11177625,22153 -236248,COc1ccc(CC(=O)NNC(=O)COc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.19635737,16357 -236258,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3ccc(OC)cc3)cc2)cc1,0,0.25510997,12176 -236261,O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1,0,0.13728432,20623 -236263,Cc1cc(NC(=O)C(C)SCC(=O)OC(C)C(=O)Nc2cccc(C#N)c2)no1,0,0.11499494,21953 -236285,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCC(C)(C)N2CCOCC2)cc1,0,0.117621854,21813 -236298,COc1ccc(CCNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1,0,0.29849285,9574 -236315,CCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.048314095,23594 -236341,Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CSC4(C)CCC(=O)N34)C2=O)cc1,0,0.36203915,6725 -236363,COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1,0,0.21148685,15286 -236368,CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)[nH]c1=O,0,0.1110439,22184 -236379,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.061368022,23513 -236385,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)c1,0,0.23102234,13881 -236398,N#Cc1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.30518124,9215 -236420,CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(=O)[nH]c1=O,0,0.037891287,23624 -236443,Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2ccncc2)cc1,0,0.1758019,17923 -236451,CCCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C,0,0.38068432,6073 -236455,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)C1,0,0.068320274,23437 -236531,CC(OC(=O)CCN=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl,0,0.18532015,17200 -236538,Cc1cccc(C(=O)OCC(=O)NC(=O)c2ccccc2)c1O,0,0.27438104,10906 -236539,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)C1=COCCO1,0,0.23303817,13733 -236541,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccccc2)c1,0,0.22178942,14509 -236543,Cc1ccc(Cl)c(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.32462654,8272 -236561,Cc1cc(C)n2nc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)nc2n1,0,0.14424844,20165 -236580,Cc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)n1,0,0.50128514,3051 -236592,CCCC(C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1,0,0.12398162,21453 -236609,COc1ccccc1C(=O)NCCC(=O)NCCCSc1ccccc1,0,0.12540568,21377 -236646,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.38053024,6080 -236651,O=C(c1cc2ccccc2cc1O)N1CCN(c2cccc(Cl)c2)CC1,0,0.60609883,1542 -236670,Cc1ccc(COC(=O)CCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.21686691,14908 -236683,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1,0,0.1490029,19858 -236686,Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1,0,0.3092944,9002 -236697,CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccccc2C)c(=O)[nH]c1=O,0,0.09623126,22778 -236719,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)ccc1Cl,0,0.3045098,9252 -236742,CC(C)(C)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.17092665,18236 -236767,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Br,0,0.17913266,17652 -236772,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O,0,0.30054522,9456 -236778,CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.41387817,5045 -236790,O=C(CSc1nnnn1C1CC2C=CC1C2)Nc1ccc(C(=O)O)cc1,0,0.042004213,23615 -236804,Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1C#N,0,0.27200106,11064 -236807,CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1,0,0.20886827,15468 -236816,CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(OC)cc1,0,0.24159575,13141 -236819,CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1,0,0.3430334,7445 -236834,O=C(NCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1,0,0.078965165,23261 -236843,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1,0,0.1963011,16363 -236844,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)ncn2C,0,0.26367426,11622 -236846,Cc1ccccc1N1CC(C(=O)Nc2ccncc2)CC1=O,0,0.21131621,15301 -236862,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12,0,0.36684436,6559 -236877,C[N+](C)(C)C[C@H](O)CC(=O)[O-],0,0.28428528,10337 -236879,CC(=O)NC1C(O)OC(CO)C(O)C1O,0,0.25981867,11871 -236902,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,0,0.36273944,6698 -236932,CC(=O)NC1C(OCCOc2ccc(Cl)cc2Cl)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.22911774,14015 -236948,O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCCCCC1,0,0.06620441,23461 -236963,COc1cc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.27161098,11087 -236965,COc1ccccc1C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N(C)C,0,0.28818452,10099 -236970,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)C2=COCCO2)c1,0,0.28682268,10178 -236981,Cc1[nH]c2ccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)cc2c1C,0,0.452415,4022 -236987,CNc1ccccc1C(=O)OCC(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.110149235,22217 -237007,CC(C)COc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1,0,0.36687884,6555 -237008,COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(C)cc3)CC2)cc1OC,0,0.26493216,11530 -237010,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1,0,0.64940375,1116 -237022,COc1ccc(N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)cc1,0,0.13742988,20611 -237035,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2ncsc2c1,0,0.4307339,4600 -237045,COc1cccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c1,0,0.20788382,15531 -237051,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C)CC1,0,0.11108319,22180 -237059,CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2860468,10223 -237063,CCc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F,0,0.1792007,17643 -237067,O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.18484633,17228 -237097,CCc1cc(C(=O)NCC(C)(C)N2CCOCC2)sc1C,0,0.20252314,15910 -237104,CC(Oc1ccc(Br)cc1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.10732774,22341 -237113,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1ccccc1,0,0.17652903,17868 -237133,CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.045641128,23604 -237134,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1,0,0.21983032,14682 -237161,CC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12896194,21162 -237167,N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1,0,0.24398243,12986 -237178,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.19765152,16263 -237185,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCSc1ccc(C)cc1,0,0.24573985,12862 -237197,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.18252665,17391 -237208,CC(Oc1ccc(F)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15408388,19496 -237210,Cc1ccc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1,0,0.18375148,17304 -237212,COCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.3392286,7617 -237213,COc1cc(OC)cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1,0,0.33122325,7963 -237230,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1,0,0.12528099,21383 -237233,Cc1cccnc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.18777981,17010 -237236,CN(C(=O)COc1ccc(-c2nnco2)cc1)C1CCS(=O)(=O)C1,0,0.08795954,23034 -237237,CN(C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1CCS(=O)(=O)C1,0,0.117712356,21807 -237249,CC1CCCCN1C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.12296391,21509 -237283,CCc1noc(C)c1C(=O)N1CCCSC1=Nc1ccccc1C(C)C,0,0.31706548,8624 -237290,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.24161452,13140 -237313,CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.1848365,17230 -237327,C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)cc2C1=O,0,0.35094315,7129 -237328,Cc1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1,0,0.32696518,8161 -237334,CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1,0,0.17486687,17990 -237339,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1,0,0.16628866,18569 -237350,CC(C)(CNC(=O)c1sc2cc(Cl)ccc2c1Cl)N1CCOCC1,0,0.32898206,8057 -237351,Cc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1,0,0.26414347,11587 -237389,CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O,0,0.123277694,21495 -237391,CN(C(=O)c1cncc(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18203276,17436 -237394,CCCCCN(C(=O)CCC(=O)OCc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.120812535,21637 -237408,CCOc1ccccc1C(=O)NCC(=O)Nc1ncccc1C,0,0.18846959,16963 -237416,COc1ccc(OCCCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,0,0.2111979,15312 -237443,COc1cc(C(=O)NCc2cccnc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1,0,0.17482445,17994 -237450,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC2=O)c1C,0,0.21603331,14985 -237464,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCn3ccnc3)c2)cc1,0,0.15479416,19435 -237471,Cc1cccc(C)c1NC(=O)CNC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.19624825,16368 -237482,COc1cc(NC(=O)c2ccccc2-n2cnnn2)cc(OC)c1,0,0.3969662,5538 -237485,O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1,0,0.15502651,19419 -237491,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1,0,0.14723158,19984 -237493,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(F)cc1,0,0.10404694,22485 -237517,CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1=O,0,0.18374945,17306 -237524,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)cc1,0,0.1472235,19986 -237531,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1,0,0.20297179,15876 -237535,O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12,0,0.29551986,9722 -237539,Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)c1C,0,0.2812605,10519 -237550,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCC(c3ccco3)N3CCCC3)c2c1,0,0.18139142,17475 -237555,Cc1cc(C)nc(NNS(=O)(=O)c2ccc(F)c(Cl)c2)n1,0,0.28627273,10207 -237570,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccco1,0,0.1866433,17098 -237587,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.08277859,23179 -237597,CC12CCC(=O)N1C(C(=O)Nc1ccc(Cl)c(Cl)c1)CS2,0,0.1320647,20984 -237610,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCOc1ccccc1,0,0.21428347,15112 -237619,C=CCn1c(SC(C)C(=O)Nc2ccc(F)c(F)c2F)nnc1C1CC1,0,0.11702682,21849 -237665,CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1,0,0.14375481,20190 -237685,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O,0,0.15276664,19586 -237694,CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(=O)[nH]c1=O,0,0.11739385,21825 -237705,O=C(COC(=O)/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)o1,0,0.111177504,22178 -237722,Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.5853802,1794 -237736,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1N1CCCCC1,0,0.18575639,17166 -237745,Cc1ccccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccccc1C,0,0.13451779,20822 -237748,CCOC(=O)C1CCCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)C1,0,0.17552362,17938 -237769,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)[nH]c1=O,0,0.3043377,9261 -237776,Nc1cc(C(=O)OCC(=O)NNC(=O)c2cccs2)ccc1Cl,0,0.17931117,17634 -237779,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.3072962,9094 -237790,O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCO2,0,0.26062572,11812 -237798,COc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16741712,18493 -237813,O=C(COC(=O)c1ccc(Cl)nc1)NCCNC(=O)COC(=O)c1ccc(Cl)nc1,0,0.15692021,19263 -237815,Cc1sc(NC(=O)C2CSC3(C)CCC(=O)N23)nc1-c1ccccc1,0,0.20444036,15781 -237841,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1,0,0.10437804,22468 -237845,O=C(COC(=O)C1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,0,0.108364046,22297 -237854,Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.13589087,20719 -237859,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1nnc(-c2ccco2)n1CC,0,0.11825267,21777 -237863,O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.18920001,16914 -237866,N#CC1(NC(=O)COc2ccc3ccc(=O)oc3c2)CCCCC1,0,0.21004051,15398 -237870,CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(SC)cc2)NC(=O)NC1C,0,0.36468098,6633 -237873,O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cccc(N2C(=O)CCC2=O)c1,0,0.28170577,10488 -237884,O=C(CNC(=O)C1(c2ccccc2)CC1)Nc1ccc(F)c(F)c1,0,0.19976029,16106 -237885,COc1ccc(CCN2CC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1OC,0,0.15432058,19474 -237894,CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCC1,0,0.21190168,15261 -237921,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0,0.1280618,21209 -237932,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1,0,0.35925215,6823 -237943,N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1,0,0.12833138,21194 -237945,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1,0,0.21500868,15059 -237951,Cc1cc(Cl)ccc1OCC(=O)NNC(=O)C1CSC2(C)CCC(=O)N12,0,0.10750271,22334 -237952,COc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1OC,0,0.1335433,20884 -237971,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.26270574,11686 -237975,O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC1,0,0.21967062,14690 -238009,CCCCCc1nnc(NC(=O)C2=COCCO2)s1,0,0.27458188,10897 -238010,Cc1cc(C)c(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1,0,0.104081854,22481 -238015,Cc1ccc(N2C(=O)N(CC(=O)Nc3c(C)cc(C)cc3Cl)C(=O)C2C)cc1,0,0.16665696,18545 -238022,COc1cc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc(OC)c1,0,0.25718546,12049 -238030,O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC1CCCC1,0,0.060341585,23523 -238051,CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,0,0.15003288,19791 -238055,CC(C)CN(C(=O)COC(=O)COc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23441148,13639 -238056,COc1cc(C(C)=O)ccc1OCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1829954,17355 -238062,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.19808793,16234 -238066,COc1ccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-],0,0.23474209,13626 -238073,CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)o2)CC1,0,0.39353123,5658 -238083,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1,0,0.31495327,8729 -238095,COc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.09910066,22671 -238099,O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)C1CCCCC1,0,0.07729942,23303 -238105,Cc1cc(C(=O)NNC(=O)c2sccc2C)c(C)o1,0,0.37451667,6284 -238117,O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11495754,21956 -238141,N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2CC3C=CC21O3,0,0.31625092,8665 -238143,CC(C)(C)OC(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.2166927,14921 -238163,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccc(C)cc4)cc3-c3ccccc3)C2)cc1,0,0.43319294,4534 -238165,C=C[C@]1(C)C=C2CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1,0,0.4221032,4818 -238168,CC1(C)O[C@H]2CC(=O)OCC23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13,0,0.43564782,4459 -238170,Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCC2CC2)on1,0,0.18080337,17535 -238181,CCCNC(=O)CCn1cc(-c2ccc(OC)cc2)nc1CCN,0,0.21030802,15381 -238185,COCCNC(=O)c1cc(-c2ccccc2)n(Cc2cc(C)no2)n1,0,0.13337779,20894 -238193,COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc(OC)c1OC,0,0.7177301,619 -238208,Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C,0,0.18701243,17072 -238232,CCOc1ccc(NC(=O)CN(C)C(=O)COc2cccc(CC)c2)cc1OCC,0,0.20371264,15831 -238242,CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.42554578,4731 -238244,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O,0,0.10151431,22590 -238251,Cc1cccc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,0,0.12699817,21283 -238255,CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1ccncc1,0,0.10161465,22586 -238268,Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10495424,22446 -238269,Cc1ccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.16534461,18639 -238283,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl,0,0.213614,15152 -238294,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.3288921,8066 -238297,COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)cc1,0,0.23687206,13440 -238302,COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)ccc1OCC#N,0,0.2846257,10319 -238324,CCc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)sc1C,0,0.3643686,6644 -238360,CC(O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C,0,0.36425745,6648 -238380,CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1,0,0.22615139,14234 -238383,Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1F,0,0.36962876,6472 -238399,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccco3)c2)cc1,0,0.3340555,7837 -238402,CC(C)c1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.22019175,14648 -238436,CCOc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC,0,0.23559964,13550 -238445,COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.11017496,22216 -238452,CS(=O)(=O)c1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1,0,0.3362827,7735 -238484,CCC(Oc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.18164776,17457 -238487,CCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.17208105,18166 -238499,O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCC(C(F)(F)F)C1,0,0.24295656,13053 -238503,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1cccc(C(F)(F)F)c1,0,0.19133791,16751 -238509,O=C(COC(=O)c1ccc(Br)o1)NCCNC(=O)COC(=O)c1ccc(Br)o1,0,0.088502295,23016 -238532,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.19894819,16165 -238543,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1,0,0.09791968,22726 -238544,CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.33475852,7805 -238554,CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2CCCO2)cc1,0,0.2992415,9527 -238562,CC1CCCCN1C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1,0,0.16300681,18810 -238568,CC(C)COc1ccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1,0,0.2504158,12525 -238574,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCCC2=O)cc1C,0,0.12517862,21391 -238577,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(F)cc1,0,0.2264297,14217 -238589,Cc1ccc(C)c(OCCC(=O)NNC(=O)c2ccccc2)c1,0,0.27329707,10970 -238592,CC1(C)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O,0,0.11677726,21859 -238595,Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2Oc2ccccc2)no1,0,0.18122964,17499 -238606,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc[nH]1,0,0.15141049,19694 -238613,Cc1cccnc1NC(=O)COc1ccc2c(c1)CCC2,0,0.22845131,14072 -238614,COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1,0,0.16454776,18700 -238630,CC(OC(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1C,0,0.11407023,22002 -238652,Cc1noc(C)c1CSCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,0,0.095095165,22815 -238660,C=CCNc1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)cs1,0,0.41696596,4946 -238671,COCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.12763548,21238 -238690,CCCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O,0,0.15728298,19233 -238702,CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.12820014,21202 -238725,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O,0,0.13310096,20915 -238733,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1,0,0.19076723,16794 -238739,CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09859531,22695 -238740,CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3F)nc2)CC1,0,0.17458358,18011 -238742,Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(=O)c2ccccc2)cc1,0,0.24226815,13101 -238747,CCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O,0,0.0560762,23558 -238750,CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1,0,0.25029573,12536 -238760,CC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0.15571046,19363 -238774,CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1,1,0.86336946,117 -238789,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1,0,0.47245857,3553 -238792,O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,0,0.24074613,13203 -238815,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(CCc1ccccc1)Cc1ccccc1,0,0.15405282,19502 -238816,CCOc1ccc(NC(=O)CN(C)C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1OCC,0,0.15962039,19043 -238817,CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c(=O)[nH]c1=O,0,0.10222582,22565 -238827,COc1ccc(C(=O)COC(=O)CCCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.15108462,19722 -238830,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1,0,0.2939713,9795 -238831,Cc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.14665437,20021 -238842,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1OC(F)F,0,0.1540067,19509 -238878,Cc1ccc2nc(NC(=O)C3CSC4(C)CCC(=O)N34)sc2c1,0,0.20038256,16075 -238881,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1,0,0.20487884,15742 -238903,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.22996166,13958 -238920,O=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.27324334,10974 -238940,[O-][n+]1c2ccccc2c2n1CCN=C2c1ccc(Cl)cc1,0,0.51998657,2754 -238968,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(Br)cc1,0,0.2595614,11894 -238974,CCOc1ccc(C(=O)NCC(=O)NCC(c2ccccc2OC)N2CCCC2)cc1,0,0.22290972,14446 -238977,CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1ccc(C)cc1,0,0.19549412,16432 -238978,CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCOCC1,0,0.22608043,14240 -238982,Clc1cc(Cl)c(Cl)cc1Cl,0,0.5134568,2873 -238989,COc1ccc2oc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c(C)c2c1,0,0.7243814,582 -238999,CN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1915997,16724 -239002,CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1OCC,0,0.3228707,8354 -239009,O=C(CCNC(=O)c1ccccc1Cl)NN1C(=O)NC2(CCCCC2)C1=O,0,0.09549786,22805 -239040,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1,0,0.3837519,5976 -239051,Cc1ccc(OCCC(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1,0,0.24238412,13092 -239080,Cc1csc(=O)n1CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,1,0.16230182,18869 -239090,CN(c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1,0,0.26422644,11577 -239097,Cc1cc(NC(=O)C(C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)no1,0,0.18462959,17253 -239101,CN(C(=O)COC(=O)C1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24081524,13198 -239115,CC(=O)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.24142419,13150 -239127,COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc(Cl)s1,0,0.15421802,19482 -239132,CCOC(=O)N1CCN(C(=O)COC(=O)COc2c(C)cc(C)cc2C)CC1,0,0.08365235,23153 -239134,Cc1ccc(C(=O)OCC(=O)NNC(=O)COc2ccc(Cl)cc2)c(O)c1,0,0.321375,8423 -239137,CC(C)CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.11722451,21835 -239149,CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)nc1N,0,0.10487458,22450 -239160,CCN(C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C1CCCCC1,0,0.1297039,21119 -239161,CC(C)CCN(C(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20568107,15687 -239181,Cc1ccc(NC(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.22633103,14226 -239192,Cc1noc(C)c1CSCC(=O)Nc1cc(Cl)ccc1N1CCCCC1,0,0.13620803,20695 -239205,CC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1,0,0.35988998,6802 -239211,Cc1ccccc1C(=O)NNC(=O)c1cccn1C,0,0.19573422,16416 -239214,CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.12336278,21491 -239220,CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1,0,0.093438946,22869 -239254,COCCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.35456666,6991 -239256,COCCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1cccc(C)c1,0,0.15797886,19185 -239266,CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2cccc(-n3cnnn3)c2)c1,0,0.41077924,5128 -239273,CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.07324987,23369 -239309,CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.19655953,16340 -239313,Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,0,0.08107217,23219 -239338,CCOc1ccccc1N1CC(C(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1=O,0,0.40328628,5343 -239362,COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1,0,0.17097908,18230 -239368,Cc1cc(C)n2nc(C(=O)OCC(=O)NC3CCCCC3)nc2n1,0,0.11416094,21997 -239373,COc1cccc(CC(=O)OCC(=O)NC(Cc2ccccc2)C(C)=O)c1,0,0.11532899,21934 -239375,COc1ccc(C(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14713416,19993 -239377,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1,0,0.1319484,20991 -239379,CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.45730993,3898 -239386,Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C(=O)C2C)cc1,0,0.1221474,21557 -239388,CN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.11414898,21998 -239392,Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1,0,0.20672372,15621 -239418,O=C(c1cc(Cl)nc2ccccc12)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,0,0.5027014,3031 -239421,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1,0,0.22154783,14530 -239427,CC(C)CN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.11425758,21989 -239431,Cc1ccc(NC(=O)CSCC(=O)N2CCCc3ccccc32)cc1,0,0.094227605,22844 -239435,Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)s1,0,0.25080788,12493 -239437,CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.05470537,23568 -239444,CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O,0,0.14177324,20326 -239456,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCCC2)c1,0,0.15865129,19123 -239470,COc1cccc(CNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.2006985,16049 -239479,CC(CCc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1,0,0.33538297,7775 -239481,CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cccc(C(C)=O)c2)c(=O)[nH]c1=O,0,0.115408026,21927 -239492,CC(=O)c1ccc(OCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)cc1,0,0.20723386,15580 -239501,CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(Br)c3)c2)CC1,0,0.09601717,22786 -239531,O=C(CNC(=O)c1ccccc1Cl)NCC(c1cccs1)N1CCOCC1,0,0.18752395,17037 -239559,COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,0,0.07801237,23282 -239582,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCC3)c2)c1,0,0.13206735,20983 -239596,Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)c1,0,0.2505395,12516 -239666,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CSC2(C)CCC(=O)N12,0,0.07890977,23262 -239670,CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,0,0.16708,18520 -239703,CCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1,0,0.24332997,13026 -239704,COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1,0,0.38432065,5955 -239706,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCCC1,0,0.25139138,12453 -239707,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2CCCCC2)c1,0,0.10366346,22503 -239734,O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCCCC1,0,0.17378876,18063 -239745,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1,0,0.25815845,11982 -239746,COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1,0,0.0987874,22686 -239779,CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.19684729,16323 -239781,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.23769054,13386 -239787,Cc1cnc(C(=O)NNC(=O)c2ccc(Br)cc2)cn1,0,0.29223225,9880 -239807,O=C(COc1ccc2ccc(=O)oc2c1)Nc1cc([N+](=O)[O-])ccc1F,0,0.16132349,18940 -239836,CC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.2543572,12240 -239845,COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1,0,0.25551638,12157 -239855,CN(Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.18843184,16964 -239864,CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.20662338,15631 -239871,COc1ccc2c(COC(=O)CCS(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1,0,0.30918452,9008 -239874,Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1,0,0.24732427,12752 -239881,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C,0,0.20083372,16038 -239936,Nc1cc(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(N)c3)CC2)ccc1Cl,0,0.2129365,15200 -239942,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.17696103,17830 -239944,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0,0.39267015,5693 -239945,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0,0.16185698,18907 -239949,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0,0.18441837,17266 -239953,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.21978258,14684 -239958,CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)NC1(C#N)CCCCC1,0,0.15743664,19223 -239966,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,0,0.47057188,3589 -239984,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O,0,0.057669777,23547 -239989,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.19752175,16280 -240003,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.11309368,22061 -240010,COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.32721776,8149 -240011,CCCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.11530979,21935 -240047,COc1cc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc(OC)c1,0,0.25274462,12349 -240075,CCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.15357614,19537 -240085,Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1,0,0.241743,13132 -240093,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0,0.41582322,4986 -240116,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0,0.3668168,6561 -240130,CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.096712396,22759 -240213,CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.061729454,23510 -240224,COc1cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc(OC)c1OC,0,0.3693646,6484 -240234,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,0,0.5852995,1795 -240235,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,0,0.5852995,1796 -240236,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,0,0.61163807,1467 -240288,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0,0.10563267,22414 -240308,O=C(O)C1CCCCC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.18833254,16972 -240325,COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1,0,0.28767112,10128 -240357,N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(=O)[nH]c12,1,0.7094841,652 -240363,O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccc(Cl)cc1,0,0.123203546,21498 -240376,CCOC(=O)Cc1csc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1,0,0.12243035,21536 -240377,Cc1csc(=O)n1CC(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,0,0.11135825,22168 -240379,CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.17385593,18056 -240382,CC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccnn1C(C)C,0,0.13698615,20640 -240384,COc1ccc(OC)c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c1,0,0.36766082,6533 -240387,COCCN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.25617224,12111 -240410,Cc1ccc(OCC(=O)NNC(=O)CSC(=S)N2CCCC2)cc1,0,0.20897964,15461 -240413,CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,0,0.103510864,22511 -240423,c1ccc2c3c([nH]c2c1)CNCC3,0,0.32645002,8197 -240428,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,0,0.5429549,2382 -240443,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1,0,0.3035385,9295 -240449,COc1cccc2sc(N)nc12,0,0.3361094,7742 -240452,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.48189962,3380 -240454,Cc1cccc([N+](=O)[O-])c1C(=O)O,0,0.15855178,19135 -240455,O=[N+]([O-])c1ccccc1Nc1ccccc1,0,0.39811704,5497 -240460,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],0,0.12958364,21124 -240463,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0,0.52438,2692 -240465,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.19972792,16110 -240473,O=C(O)c1ccccc1C(=O)O,0,0.09938741,22658 -240477,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1,0,0.063934125,23484 -240499,CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1,0,0.101873204,22573 -240514,O=C(O)C1CCCC[C@H]1C(=O)Nc1ncc([N+](=O)[O-])s1,0,0.53055364,2594 -240517,COc1cccc(NC(=O)C(C)(C)C)c1,0,0.26628974,11430 -240524,COc1cccc(NC(=O)c2ccccc2F)c1,0,0.28696218,10171 -240525,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1,0,0.28398538,10359 -240544,Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1,0,0.18623428,17129 -240555,Cn1c(-c2ccc(C(F)(F)F)cc2)cc2onc(-c3ccccc3)c2c1=O,0,0.5769714,1898 -240556,Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.5748097,1919 -240567,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1,0,0.03878845,23621 -240575,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)n1,0,0.07540215,23330 -240584,CC[C@H](C)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1,0,0.1039435,22489 -240594,CCN(CC)CCO,0,0.37430745,6293 -240606,CCOS(C)(=O)=O,0,0.2998682,9485 -240607,C/C=C/CC#N,0,0.4646833,3722 -240613,CCCCOC(=O)COc1ccc(Cl)cc1Cl,0,0.26922858,11256 -240620,Cc1cscn1,0,0.34685823,7305 -240622,O=c1cc(-c2ccccc2)oc2ccccc12,0,0.6135881,1445 -240623,COC(=O)CC#N,0,0.25598064,12128 -240634,COc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0,0.20356038,15840 -240655,CCOc1c2ccccc2nn1CCO,0,0.31779015,8588 -240663,O=C(NC(CO)(CO)CO)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.22926264,14006 -240669,Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O,0,0.51886916,2780 -240671,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.3528975,7054 -240672,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]12C,0,0.586661,1773 -240674,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(F)c(F)cc3NC(=O)[C@@]12C,0,0.6324128,1271 -240676,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C,0,0.5202056,2750 -240677,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.622634,1356 -240682,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C,0,0.47076914,3585 -240687,C[C@@]12C(=O)Nc3ccc(Cl)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.8148086,233 -240690,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C,0,0.64441985,1153 -240692,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C,0,0.44840154,4119 -240694,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.58111364,1845 -240697,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]12C,0,0.586661,1774 -240699,CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.4962722,3139 -240712,c1ccc(NC2=NCCN2CC2CCC2)cc1,0,0.2946185,9762 -240717,Cc1ccc(CCN2C(Nc3ccccc3)=NC[C@@H]2C)cc1,0,0.33286273,7895 -240718,c1ccc(NC2=NCCN2CCCC2CCCC2)cc1,0,0.41646707,4964 -240744,C[C@H]1CN=C(N(C)C)N1CC1CCCCC1,0,0.13036968,21090 -240771,O=C1c2ccccc2-c2n[nH]c3cccc1c23,0,0.7359618,543 -240782,OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O,0,0.55998534,2116 -240800,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,0.36051714,6782 -240838,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.21503778,15055 -240845,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,0,0.39838514,5486 -240848,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,1,0.97824657,5 -240870,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0,0.2510813,12473 -240880,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.07898147,23260 -240890,Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1,0,0.0766708,23315 -240892,CCc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.21421391,15116 -240909,COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(Cl)cc2)cc1,0,0.15301429,19569 -240976,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,0.6717306,915 -240980,CCN1C(=O)NC(c2ccccc2)C1=O,0,0.17781945,17761 -241000,CCC(C)CCN1CCN=C1N(C)C,0,0.23013104,13943 -241022,Cc1ccc([C@@H]2CC=C(C(=O)O)CN2S(=O)(=O)c2ccccc2C)cc1,0,0.20781906,15538 -241025,c1ccc2c(c1)-c1cccc3cccc-2c13,0,0.721198,596 -241064,Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3cccc(C)c3)c2)cc1,0,0.42492348,4747 -241067,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C,0,0.44299433,4249 -241072,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,0,0.5988384,1635 -241075,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C,1,0.52474695,2687 -241094,Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(F)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.08151481,23207 -241097,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1,0,0.1441214,20176 -241101,O=C(O)c1ccccc1Nc1ccccc1,0,0.16766651,18478 -241104,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC#N,1,0.13993071,20443 -241107,CCN(CC)CCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1,0,0.3438457,7417 -241126,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCC2C)c(OC)c1,0,0.11011245,22219 -241143,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C2CCCC2)c1,1,0.34206954,7495 -241148,COC(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1,0,0.39080688,5744 -241153,N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-],0,0.24020813,13244 -241166,CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)s1,0,0.09595707,22789 -241174,CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(C)c(C(C)=O)s3)o2)cc1,0,0.48990667,3268 -241177,COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.21812424,14822 -241181,CCc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.21667024,14924 -241183,CCN(C(=O)COc1cc(OC)ccc1C(C)=O)C1CCS(=O)(=O)C1,0,0.19967622,16115 -241208,Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(Br)c1,0,0.09888908,22682 -241218,O=C(OCC(=O)N1CCCC1)c1ccc(Cl)nc1,0,0.1272459,21263 -241255,COc1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1OC,0,0.16680092,18538 -241287,CCC(=N\NC(=O)COc1ccccc1OC)/C(CC)=N/NC(=O)COc1ccccc1OC,0,0.30649507,9141 -241293,O=C(COc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1,0,0.25350705,12301 -241308,COc1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1,0,0.31270662,8840 -241316,COc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.25705466,12061 -241331,O=C(NC1CCCCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.13951838,20476 -241335,CC(C)c1ccccc1OCC(=O)Nc1nnc(C2CC2)s1,0,0.14390329,20186 -241336,Cn1c(SCC(=O)NC2CC2)nnc1-c1ccc(Cl)cc1,0,0.1612494,18946 -241338,Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.20252186,15911 -241345,O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15304494,19567 -241353,O=C(COC(=O)c1ccccc1O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,0,0.20809507,15515 -241377,Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1,0,0.25719744,12048 -241408,Cc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-],0,0.20474441,15755 -241411,COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)CCC3)c1,0,0.31449947,8755 -241416,Cc1ccc(C(=O)OCC(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCCCC1,0,0.10557715,22416 -241421,O=C(COC(=O)c1ccc(F)cc1F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.14541689,20095 -241431,CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1,0,0.30004507,9482 -241440,CCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.28453815,10325 -241444,CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1,0,0.26663247,11406 -241456,CC(OC(=O)C1=COCCO1)C(=O)c1ccc(C(C)(C)C)cc1,0,0.18477081,17239 -241499,O=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08616798,23079 -241508,O=C(C1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.12981746,21116 -241509,O=C1CCCN1C(=O)COc1cc(F)ccc1[N+](=O)[O-],0,0.1608019,18973 -241531,COc1ccccc1N1CCN(C(=O)CCNC(=O)c2ccco2)CC1,0,0.115417324,21926 -241537,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)NC1CCCC1,0,0.11790804,21794 -241547,CCN(CC(=O)NCc1cccs1)CC(=O)Nc1cccc(S(N)(=O)=O)c1,0,0.22264428,14463 -241557,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.2498609,12576 -241562,O=C(COc1ccccc1)OCC(=O)c1c[nH]c2ccccc12,0,0.23760176,13390 -241593,CCCCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1,0,0.08916485,22993 -241608,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1,0,0.2803425,10571 -241609,CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2OC(F)F)C1=O,0,0.10915758,22265 -241623,CN(Cc1ccc(Cl)cc1Cl)C(=O)CCNC(=O)c1ccco1,0,0.11556199,21919 -241642,CCCCOc1ccc(C(=O)NCC(=O)NC2CCCCC2)cc1,0,0.13597536,20714 -241651,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.27241558,11042 -241669,Cc1cc(C(=O)COc2ccc(Br)cc2F)c(C)n1C1CC1,0,0.3076416,9079 -241711,N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.15588793,19354 -241728,Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,0,0.14742468,19972 -241744,Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(C)c3C)CC2)no1,0,0.090860985,22946 -241750,CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1,0,0.15753862,19215 -241755,COC(=O)c1ccc(COC(=O)CNC(=O)c2ccc(C)s2)cc1,0,0.096791506,22756 -241785,N#Cc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1,0,0.34262577,7468 -241792,CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nc3ccccc3n2C)c(=O)[nH]c1=O,0,0.08720796,23053 -241822,COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,0,0.15864573,19126 -241840,CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCCCCC1,0,0.14882687,19874 -241864,CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.25277925,12347 -241883,Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1cc(Cl)ccc1Cl,0,0.10317973,22527 -241914,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1,0,0.11959869,21697 -241918,COc1ccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1,0,0.089285254,22987 -241923,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1,0,0.14240539,20279 -241929,CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)cc1,0,0.29758444,9621 -241946,CCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)CC2,0,0.26760545,11346 -241954,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2)C1=O,0,0.1852517,17205 -241957,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCCC1,0,0.13516244,20771 -241967,CC1CCCC(NC(=O)NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)C1C,0,0.1392219,20499 -242001,CC1CCC(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)CC1,0,0.15968336,19040 -242041,O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(N2CCCCCC2)cc1,0,0.12549801,21370 -242047,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.32537675,8240 -242055,CCOc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1,0,0.26596436,11458 -242072,CC1CCCCN1C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2,0,0.13387896,20865 -242081,CC(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1,0,0.17179656,18184 -242088,CCCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O,0,0.21314137,15182 -242096,CCSc1nnc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)s1,0,0.09473318,22828 -242097,O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccnn1C1CCCC1,0,0.11347483,22042 -242105,CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O,0,0.17567196,17930 -242117,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0,0.2661369,11441 -242155,C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccccc2)CC1,0,0.18448895,17264 -242178,Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1C,0,0.2633398,11646 -242190,CCCN(C(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20646393,15644 -242195,O=C(NCc1ccccc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,0,0.15972872,19034 -242198,CN(C1CCCCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.07078591,23415 -242201,COc1ccc(OCCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1,0,0.13000761,21105 -242202,CCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1,0,0.18803212,16990 -242206,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ncnc2sccc12,0,0.3229255,8351 -242228,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O,1,0.31580088,8686 -242242,O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCC1,0,0.115265295,21941 -242258,COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1,0,0.212764,15211 -242266,COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.24248978,13082 -242268,Cc1ccc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1,0,0.16853786,18416 -242271,COc1cccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c1,1,0.5281678,2634 -242291,CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.14122266,20363 -242296,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,0,0.19259357,16664 -242336,N#CC1(NC(=O)CSc2nc3ccccc3s2)CCCCC1,0,0.29029807,9980 -242352,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1Cl,0,0.14130779,20355 -242362,N#Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,0,0.21194692,15256 -242365,Cn1nc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)c2ccccc2c1=O,0,0.47763446,3460 -242366,Cc1cc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(C)n1C(C)C,0,0.20837091,15497 -242377,COc1ccccc1CNC(=O)CCN=C1NS(=O)(=O)c2ccccc21,0,0.19047056,16823 -242378,COc1ccc(CNC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.2012525,16001 -242385,COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1,0,0.14477263,20131 -242395,C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S,0,0.14632209,20039 -242397,Cc1cccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1,0,0.2078699,15532 -242407,CCCCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.117504396,21817 -242442,COc1ccccc1C(CNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)N1CCCC1,0,0.15440854,19469 -242466,O=C(COc1cccc2cccnc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.4443435,4221 -242484,Cc1nnc(SCC(=O)N(C)C2CCCCC2)n1C,0,0.12257134,21526 -242513,COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC1CC1,0,0.49727467,3125 -242533,COCCn1c(C)cc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C,0,0.23339312,13712 -242542,CC1(C)Cc2cccc(OCC(=O)NCc3ccccc3F)c2O1,0,0.20551138,15701 -242551,COc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc(OC)c1,0,0.14235355,20285 -242554,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.16924107,18372 -242558,Cc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1,0,0.19157821,16726 -242560,CCOc1ccccc1NC(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O,0,0.10047519,22619 -242566,COc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.32242548,8372 -242585,COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15540226,19392 -242594,Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4)CC3)ccc12,0,0.2244655,14346 -242595,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1,0,0.22545576,14283 -242604,CSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C,0,0.22052053,14619 -242620,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(c2cccc3ccccc23)C1,0,0.29138008,9929 -242621,O=C(CNC(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13461588,20809 -242629,Cc1ccccc1CC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1,0,0.16269074,18833 -242636,CSCc1cccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.12593971,21339 -242647,COc1cccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1,0,0.1418644,20316 -242674,CC(C)(C)c1cc(-c2nc(N)nc(N)n2)c(O)c(C(C)(C)C)c1,0,0.76518464,406 -242675,NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1,0,0.46886212,3629 -242677,O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.12310229,21501 -242699,O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,0,0.28055087,10562 -242712,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N(C)c3ccccc3)cc2)cc1,0,0.47706485,3470 -242715,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c(C)c1,0,0.1913503,16748 -242738,Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1S(=O)(=O)N1CCCCC1,0,0.102696195,22548 -242744,CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1,0,0.09719189,22750 -242753,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.22805205,14100 -242757,Cc1ccccc1OCCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.26940212,11243 -242771,CC(NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(F)cc1,0,0.1812192,17501 -242781,COc1ccc(C(CNC(=O)CNC(=O)c2ccccc2)N2CCCC2)cc1,0,0.18959929,16887 -242795,O=C(CSc1ccc(Br)cc1)NCC1(N2CCCCC2)CCCCC1,0,0.24060398,13215 -242797,COc1ccc(C(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)N2CCOCC2)cc1,0,0.24854617,12666 -242847,COc1ccc(C(=O)N[C@H](C(=O)OCCCOC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)cc1,0,0.15728392,19232 -242853,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc2ccccc12,0,0.22845343,14070 -242871,CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.26309893,11665 -242872,Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-],0,0.32656205,8184 -242900,CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,0,0.17158777,18199 -242902,CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1cccs1,0,0.21672644,14918 -242909,CCCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,0.20140599,15992 -242910,N#CCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(F)cc1,0,0.13525198,20763 -242924,CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCOCC1,0,0.07016345,23421 -242937,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1,0,0.3662495,6580 -242943,COCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.14738488,19976 -242947,Cc1ccc(C(=O)N(C)CCOc2ccccc2)cc1S(=O)(=O)N1CCCCC1,0,0.19854642,16196 -242954,COc1ccccc1OCCNC(=O)C(CCSC)NC(=O)COc1ccccc1,0,0.1336881,20876 -242955,COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.19893129,16168 -242966,Cc1ccc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1,0,0.5382997,2466 -242978,OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1,0,0.2458518,12855 -242979,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1,0,0.2458518,12856 -242984,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCc3ccccc3O2)O1,0,0.2623796,11714 -242991,Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1=COCCO1,0,0.1690519,18388 -243000,OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(Cc3ccccc3CCO2)O1,0,0.254075,12260 -243026,CCCN(CC(=O)Nc1ccccc1OC)C(=O)CC1CCCC1,0,0.1801976,17581 -243037,COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OCC(=O)N1CCOCC1,0,0.17961954,17618 -243055,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Cc2ccccc2)cc1,0,0.2501274,12552 -243057,O=C(CSc1ccccn1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14891726,19869 -243115,COc1ccccc1C(CNC(=O)CNC(=O)c1ccccc1Cl)N1CCCC1,0,0.23546717,13565 -243127,CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)NC)c1C,0,0.14228556,20289 -243133,CCCn1c(N)c(N(CCOC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O,0,0.12898768,21159 -243139,Cc1cccnc1NC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.2300507,13951 -243140,CC(OC(=O)C1=COCCO1)C(=O)NC1CCCCC1C,0,0.1397923,20453 -243141,COCC(C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.3060895,9163 -243148,CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1OCC,0,0.093925215,22851 -243151,C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2C1=O,0,0.2708737,11146 -243158,CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCc1ccc(C)cc1,0,0.21095426,15327 -243164,CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)C1CCS(=O)(=O)C1,0,0.15813826,19171 -243166,COc1cccc(NC(=O)CN(C)C(=O)C(Sc2ccccc2)c2ccccc2)c1,0,0.24260294,13073 -243168,Cc1ccsc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2196682,14691 -243173,O=C(NCC(=O)N1CCCCCCC1)c1cccc([N+](=O)[O-])c1,0,0.110334724,22207 -243183,COc1ccccc1NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc1ccc(C)cc1,0,0.16635497,18567 -243197,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(Cl)ccc1Cl,0,0.3090387,9020 -243204,CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.1559829,19345 -243209,CC(C)COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.17283714,18125 -243211,Cc1ccc(OCC(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)cc1C,0,0.12701388,21282 -243213,O=C(C1COc2ccccc2O1)N1CCCCC1,0,0.20849982,15494 -243216,CN(CC(=O)Nc1ccccc1Br)C(=O)c1cc(Cl)nc2ccccc12,0,0.37466234,6281 -243223,COc1ccc(CCN2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1OC,0,0.15153733,19682 -243232,Cc1ccnc(NC(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1,0,0.26649296,11415 -243238,CCN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2081268,15514 -243244,CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)N(C)C)c1C,0,0.13709211,20634 -243247,CCC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccc(F)cc2)C1=O,0,0.18288626,17360 -243264,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.17861314,17703 -243269,CCN(CC(=O)NCc1cccs1)C(=O)CCCOc1ccc(C(C)(C)C)cc1,0,0.21771283,14853 -243272,COC(=O)c1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1,0,0.14125746,20358 -243286,COc1ccc(C(CNC(=O)C2COc3ccccc3O2)N2CCCC2)cc1,0,0.23703897,13427 -243288,COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1,0,0.54723805,2312 -243291,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1,0,0.3555478,6952 -243293,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1,0,0.23639487,13479 -243309,CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C,0,0.15904856,19088 -243316,CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1,0,0.12833908,21193 -243317,CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.22475319,14325 -243330,CC1CCN(C(=O)C2COc3ccccc3O2)CC1,0,0.22066332,14603 -243382,COc1ccccc1C(=O)NCCC(=O)NCc1cccnc1,0,0.15161152,19673 -243398,COCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15671222,19282 -243409,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11710075,21843 -243418,O=C(CCNC(=O)c1ccc(Br)cc1)NCC(c1ccco1)N1CCCCC1,0,0.15752752,19217 -243426,Cc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O,0,0.26386392,11604 -243443,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.25616443,12112 -243450,Cc1cc(NC(=O)C(C)SCC(=O)OCc2ccc(Cl)cc2Cl)no1,0,0.106193796,22387 -243463,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.16821933,18431 -243473,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)nc2n1,0,0.06753157,23448 -243478,CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1,0,0.21944565,14708 -243481,Cc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)o1,0,0.11640376,21878 -243483,Cc1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)o1,0,0.7319431,559 -243516,COc1ccc(CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1OC,0,0.18002792,17592 -243529,COc1ccccc1C(=O)NCCC(=O)NCC1COc2ccccc2O1,0,0.16694304,18525 -243538,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(COc2ccccc2)cc1,0,0.19775273,16248 -243542,CN(CC(=O)Nc1ccccc1Br)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.26090738,11796 -243563,CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.1964093,16353 -243568,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.21494335,15064 -243593,O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCC(C(F)(F)F)C1,0,0.46641758,3689 -243602,CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1[N+](=O)[O-],0,0.22022866,14645 -243603,COc1cccc(NC(=O)CN(C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1,0,0.17834522,17723 -243614,O=C(CSc1ccccc1)NNC(=O)c1ccncc1,0,0.17166497,18196 -243636,CCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)NC1CC1,0,0.13336666,20896 -243637,COc1ccccc1C(=O)COC(=O)c1ccc(Cl)nc1,0,0.19437677,16517 -243641,CCN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.117517754,21815 -243664,COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)c(OC)c1,0,0.3997767,5449 -243667,CCOc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.16175677,18914 -243670,COc1cc(C(=O)NNC(=O)COc2ccc(Cl)cc2)ccc1OCC(=O)N1CCOCC1,0,0.11849737,21760 -243674,CC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)c2ccccc2F)C1=O,0,0.20370285,15832 -243683,CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCCCC1,0,0.17666283,17860 -243687,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N,0,0.42358014,4776 -243688,CCc1ccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1,0,0.23057793,13910 -243691,O=C(Nc1nc(-c2cccs2)cs1)c1ccc([N+](=O)[O-])o1,1,0.9320864,27 -243692,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1,0,0.061998483,23506 -243708,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N,0,0.17913096,17654 -243724,C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O,0,0.2679602,11325 -243751,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.23499908,13611 -243757,Cc1cccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1C,0,0.20668626,15627 -243767,Cc1ccccc1OCC(=O)OCC(=O)NCCc1ccccc1,0,0.11058603,22198 -243780,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.22112302,14564 -243798,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(O)c(Cl)c3)c2)cc1,0,0.21920443,14728 -243810,O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.14261006,20266 -243821,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1,0,0.2256336,14269 -243856,COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1,0,0.15716885,19246 -243862,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)c(C)c1,0,0.18335806,17329 -243878,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc(Cl)c3)CC2)c(C)c1,0,0.121466376,21591 -243879,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3Cl)CC2)c(C)c1,0,0.13923247,20498 -243908,Cc1cccc(NC(=O)CCC(=O)N2CCOCC2)n1,0,0.12543234,21375 -243910,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1OCC,0,0.30403072,9274 -243918,CCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2397778,13272 -243932,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1,0,0.20082803,16039 -243941,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Cc1c(F)cccc1Cl,0,0.21924137,14726 -243958,COc1ccccc1C(=O)NCC(=O)OC(C)C(=O)NC1CCCCC1C,0,0.084257446,23134 -243974,CCN(CC)C(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1,0,0.37369013,6314 -243978,Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1C,0,0.17516755,17965 -243979,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NC3CCCCC3C)CC2)cc1,0,0.1277708,21233 -243994,CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1,0,0.10871162,22287 -244002,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1,0,0.13951796,20477 -244004,CCOC(=O)C1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.15697604,19258 -244010,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1oc2c(ccc3ccccc32)c1C,0,0.49059945,3248 -244018,CCCc1cc(=O)[nH]c(SCC(=O)NC2(C#N)CCCCC2)n1,0,0.10721849,22343 -244034,O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.1569058,19265 -244035,CCc1noc(C)c1C(=O)NNC(=O)c1ccc(N(CC)CC)cc1,0,0.41283995,5075 -244045,COc1ccc(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.32780057,8119 -244049,Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccccc2C(C)C)cs1,0,0.26825354,11306 -244057,Cc1c(C(=O)NCC(C)(C)N2CCOCC2)oc2ccccc12,0,0.1645994,18695 -244074,O=C(NCC(=O)N1CCCCCCC1)c1ccc(Cl)cc1,0,0.09002975,22972 -244077,COc1ccccc1C(CNC(=O)C1COc2ccccc2O1)N1CCCC1,0,0.24862859,12657 -244085,CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccccc1Cl,0,0.35699987,6898 -244086,CC(CCc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F,0,0.2607088,11806 -244088,CSc1ccccc1NC(=O)CN(C)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.2921082,9888 -244094,CCCCN(C(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09138553,22933 -244103,Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2cccs2)N(C)C)cc1,0,0.23187667,13809 -244104,CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15533547,19393 -244110,CC(Oc1ccccc1F)C(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.130006,21106 -244124,CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])o2)NC(=O)NC1C,0,0.28565574,10239 -244129,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1,0,0.21083024,15337 -244131,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.2514413,12447 -244153,CCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1669694,18524 -244155,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ncccc2O)C1=O,0,0.22015232,14652 -244168,CCN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2608253,11798 -244190,CCOc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1,0,0.13792367,20579 -244217,O=C(COc1ccccc1[N+](=O)[O-])NCCCN1CCCC1=O,0,0.12679334,21291 -244219,C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,0,0.1735645,18076 -244225,COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OC(F)F,0,0.16381103,18746 -244263,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCc1c[nH]c2ccccc12,0,0.29729024,9637 -244274,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc(CC)c1,0,0.32864147,8077 -244282,COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1OC,0,0.14870077,19887 -244283,CC(C)Oc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.1449666,20121 -244335,CC1CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC(C)O1,0,0.13983382,20451 -244348,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1,0,0.36695156,6553 -244360,O=C(COC(=O)/C=C/c1c(F)cccc1Cl)NCC1CCCO1,0,0.08482681,23116 -244361,COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccco2)c1C,0,0.27043557,11179 -244383,Cc1ccc(NC(=O)CN(C)CC(=O)N(C)Cc2ccccc2)cc1,0,0.16163571,18922 -244390,COc1ccc(C(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1,0,0.22818609,14089 -244391,C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.3093141,9001 -244394,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1,0,0.22749448,14151 -244395,CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1,0,0.18535995,17197 -244399,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1,0,0.3758535,6227 -244415,Cc1ccccc1C(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)CC1,0,0.33355653,7863 -244416,CC1CCN(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)CC1,0,0.107958816,22314 -244424,CCc1cc2c(SCC(=O)N3CCCC3=O)ncnc2s1,0,0.24127345,13161 -244427,O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(F)cc1,0,0.25657272,12090 -244428,Cc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.12720816,21268 -244474,Nc1nc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(Nc2ccccc2)n1,0,0.37296897,6343 -244478,CCCn1c(N)c(C(=O)CSc2nnc(-c3ccoc3C)n2C)c(=O)n(C)c1=O,0,0.113912255,22012 -244502,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.23509592,13595 -244503,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)ccc1N1CCCC1,0,0.38194492,6033 -244504,O=C(/C=C/c1cccc(Cl)c1Cl)OCC(=O)N1CCOCC1,0,0.29984924,9487 -244510,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.15880358,19109 -244519,CN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CCCCC1,0,0.24196193,13116 -244522,CCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(C)c1,0,0.20678686,15614 -244523,Cc1ccc(NC(=O)CN(C)C(C)C(=O)N2CC(C)CC(C)C2)cc1,0,0.09178919,22916 -244529,CCOC(=O)c1ccc2c(c1)nc(SC(C)C(=O)NCC1CCCO1)n2CC,0,0.08786576,23038 -244536,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)cc1,0,0.15786834,19193 -244565,COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.41345963,5061 -244576,CC(Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2,0,0.07765727,23293 -244578,O=C1CCCN1C(=O)CSc1ccc2ccccc2n1,0,0.15170594,19670 -244588,COC(=O)c1cc(C(=O)OCC(=O)NCc2cccs2)cc([N+](=O)[O-])c1,0,0.38800278,5837 -244591,Cc1cc(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(C)n1C,0,0.37048122,6436 -244596,COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.16738677,18495 -244602,O=C1CN(C(=O)COC(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.22337484,14427 -244614,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc(F)c1,0,0.10548443,22425 -244617,Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.288342,10084 -244636,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCC1COc2ccccc2O1,0,0.14869528,19888 -244666,O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)c(F)c1F,0,0.09912177,22670 -244681,CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1C,0,0.46918523,3620 -244693,CC(=O)c1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.26175302,11745 -244698,O=C(COC(=O)c1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.16191776,18901 -244707,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O,0,0.09204699,22910 -244719,CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1CCCC1,0,0.08777704,23041 -244721,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2F)CC1,0,0.15303802,19568 -244726,Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1CCc1ccccc1,0,0.16849957,18419 -244731,O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccc(N2CCOCC2)cc1,0,0.26790786,11329 -244759,COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21275349,15212 -244764,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.22861618,14053 -244784,Cc1ccc(OCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])n1,0,0.13474137,20801 -244791,CCCC(C)NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1,0,0.23539342,13576 -244794,CCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OC,0,0.47350422,3538 -244801,COc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCOCC1,0,0.42158088,4825 -244810,COc1cc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1NC(C)=O,0,0.34087124,7548 -244815,Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc2ccccn12,0,0.25958022,11890 -244821,O=C(CSc1n[nH]c(-c2ccccc2F)n1)Nc1cc(F)ccc1F,0,0.35615286,6930 -244864,CC(Oc1cccnc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cn1,0,0.3536734,7030 -244865,CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)C1CCS(=O)(=O)C1,0,0.1509085,19728 -244872,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(C(N)=O)C1,0,0.13633247,20684 -244906,CCc1noc(C)c1C(=O)OCC(=O)c1ccc(OC)c(OC)c1,0,0.31698474,8631 -244907,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccco3)CC2)c1C,0,0.07680555,23309 -244928,CCOc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,0,0.1437452,20192 -244942,COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C(C)CCCC2C)cc1,0,0.23780301,13374 -244945,CC(C)(C)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1N,0,0.16726205,18506 -244979,Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(C)c1,0,0.11366745,22028 -244984,CC1CC(C)CN(C(=O)CSc2ncnc3sccc23)C1,0,0.09284427,22881 -244992,O=C(COC(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.19883834,16172 -245019,CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)ccc1C,0,0.25372198,12285 -245040,Cc1nn(CC(=O)NC(C)C(C)C)c(C)c1S(=O)(=O)N1CCCCC1,0,0.0850096,23109 -245047,N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1,0,0.19149342,16737 -245048,CC(=O)NCCc1ccc(-c2csc(NC(=O)C3CC(=O)N(C4CCCC4)C3)n2)cc1,0,0.15607208,19337 -245049,COc1ccc(C(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)N2CCOCC2)cc1,0,0.35844812,6849 -245058,O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.2410791,13180 -245062,COc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,0,0.16623616,18573 -245065,CCc1cccc(C)c1NC(=O)CCCN1C(=O)NC(C)(C)C1=O,0,0.26013574,11845 -245066,O=C(CC1SC(N2CCOCC2)=NC1=O)Nc1ccc(Cl)cc1,0,0.16240817,18861 -245068,CC(=O)Nc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1,0,0.34558782,7349 -245071,CCCCn1c(N)c(N(CC)C(=O)c2ccncc2)c(=O)[nH]c1=O,0,0.18309258,17341 -245099,CCOc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0,0.15438434,19470 -245101,Cc1nc(SCC(=O)NC2CCCCC2C)c(C#N)c(C)c1C,0,0.4411873,4305 -245113,O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc(F)cc(F)c1,0,0.13288978,20929 -245126,CC(C)CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1CCS(=O)(=O)C1,0,0.22853535,14060 -245132,CCN1CCN(c2ccccc2NC(=O)C(C)Oc2ccc(C(C)=O)cc2)CC1,0,0.2006489,16054 -245137,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(C)cc1,0,0.25353876,12296 -245146,CC(C)CNC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.08246811,23186 -245151,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2F)CC1,0,0.18048117,17563 -245173,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1OC,0,0.29033542,9977 -245221,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.12099787,21625 -245227,CSc1ncccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.19899781,16158 -245242,CCSc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1,0,0.09058398,22954 -245247,Cc1ccc(Nc2nnc(SC(C)C(=O)NC3CC3)s2)cc1,0,0.15567912,19369 -245271,COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1,0,0.4527727,4013 -245273,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sccc34)CC2)cc1C,0,0.30378672,9282 -245275,CCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1,0,0.17495963,17980 -245317,O=C(CSc1nnnn1-c1cccc(F)c1)NC1CCCCC1,0,0.10960082,22243 -245328,N#Cc1cccc(NS(=O)(=O)c2ccccc2Cl)c1,0,0.26263237,11694 -245349,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.1606755,18981 -245350,Nc1c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)[nH]c(=O)n1C1CC1,0,0.18300569,17351 -245363,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCCCC2)cc1,0,0.23740831,13405 -245385,Cc1ccccc1-c1nnc(SC(C)C(=O)NC2CCCC2)o1,0,0.16281836,18820 -245388,COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1,0,0.5224395,2725 -245395,CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C,0,0.23295441,13738 -245405,CN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.10126158,22596 -245418,CCOc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1,0,0.16953385,18350 -245437,COc1cccc(C2(C)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)c1,0,0.19024979,16842 -245489,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1,0,0.16283384,18818 -245512,On1ccccc1=S,0,0.28417727,10345 -245515,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccc2F)CC1,0,0.24703951,12771 -245541,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1,0,0.13642853,20677 -245543,NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.24370639,13004 -245561,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.30226916,9382 -245563,COc1cc(SC)ccc1C(=O)N(C)CC(=O)Nc1cccc2ccccc12,0,0.34246087,7475 -245566,O=C(NC1CC1)c1cccc(NC(=O)c2cn3ccccc3n2)c1,0,0.13912645,20504 -245584,O=C(Nc1ccc2c(c1)OCO2)C1CC1,0,0.21173921,15270 -245588,CCCn1c(N)c(N(CCOC)C(=O)c2cc3ccccc3cc2OC)c(=O)[nH]c1=O,0,0.409539,5164 -245603,Cc1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C,0,0.1549855,19421 -245641,Cc1noc(C)c1C(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccco1,0,0.2521973,12387 -245642,O=C1CN(S(=O)(=O)c2ccccc2Cl)CCN1,0,0.19189346,16708 -245646,N#CC1(NC(=O)COC(=O)C2=COCCO2)CCCCC1,0,0.18819895,16983 -245654,CCC(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.08302302,23173 -245665,CC(C)Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(=O)n(C)c1=O,0,0.10854614,22291 -245670,N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.35432214,7002 -245683,CNc1snc(C)c1C(=O)OC(C)C(=O)c1ccc(F)cc1,0,0.3862963,5902 -245713,CC1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)CC1,0,0.21942346,14710 -245732,CC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c(F)c1,0,0.23253286,13767 -245752,CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cccc2ccccc12,0,0.2976937,9615 -245757,O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1cccc(F)c1,0,0.09450404,22835 -245762,Cc1cccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c1O,0,0.47377747,3533 -245789,CCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.23642024,13476 -245797,COc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.1466607,20020 -245820,CCN(CC)C(CNC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccco1,0,0.1340388,20853 -245824,O=C(Nc1ccc(Cl)cc1F)c1ccc(-n2cncn2)cc1,0,0.3466877,7311 -245842,Cc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.13414647,20844 -245846,COc1ccc(CN(C)CC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,0,0.24191596,13120 -245852,COc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCCCC1,0,0.21035044,15378 -245860,O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccccc1Br,0,0.30213395,9389 -245862,Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1,0,0.09909136,22672 -245879,O=C(Nc1ccc(N2CCOCC2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.27062562,11165 -245895,CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.23478408,13621 -245899,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1,0,0.32359394,8323 -245905,CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)cc1,0,0.41599652,4978 -245954,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1C,0,0.12451025,21423 -245971,CC(C(=O)NC1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0,0.12043962,21654 -245999,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1,0,0.12029741,21660 -246021,Cc1ccc(-c2cc(C(=O)OCC(=O)NC3CC3)c3ccccc3n2)cc1,0,0.3527185,7064 -246028,Cc1ccc(NC(=O)CN(C)C(=O)c2ccccn2)cc1,0,0.20417115,15802 -246039,CC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1ccccc1)C(C)(C)C)C2=O,0,0.1394596,20482 -246047,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.10360727,22508 -246060,Oc1c(Br)cc(Br)cc1/C=N/c1nccs1,0,0.58833545,1761 -246066,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)cc1,0,0.098048836,22719 -246072,COc1cccc(CC(=O)OCC(=O)c2cc(OC)ccc2OC)c1,0,0.21754757,14864 -246078,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1cccnc1,0,0.064764656,23475 -246079,COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.20506454,15729 -246084,CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.34956756,7185 -246092,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.13680851,20650 -246097,COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.20684473,15609 -246103,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2ccccc2)CC1,0,0.11500881,21952 -246126,Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1,0,0.30874437,9035 -246136,CCN1C(=O)C(=O)N(CC(=O)NC(C)CCc2ccccc2)C1=O,0,0.18303083,17346 -246139,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccc(OC(F)F)c(Cl)c1,0,0.2004007,16074 -246141,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccco1,0,0.18003443,17591 -246175,COc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.17599572,17905 -246178,CC(=O)c1cc(Cl)ccc1OCC(=O)NC1CCCC1,0,0.17411497,18045 -246186,COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.25051516,12517 -246191,CC1CCCC(C)N1C(=O)COC(=O)CNC(=O)c1ccccc1,0,0.07951739,23244 -246194,CC(Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.23580287,13528 -246197,CC1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1,0,0.10867779,22288 -246209,Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccc(C)c(C)c3)C2=O)no1,0,0.24592125,12851 -246223,O=S(=O)(Cc1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.23043877,13922 -246232,COc1ccc(CCNC(=O)COC(=O)C2CC2C)cc1OC,0,0.125352,21379 -246236,Cc1noc(C)c1COc1ccc(C(=O)NCC(c2c(F)cccc2Cl)N(C)C)cc1,0,0.46577987,3701 -246243,COc1ccc(C(N)=O)c(OCC(=O)Nc2cc(C)on2)c1,0,0.1624072,18862 -246258,N#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1,1,0.43403503,4504 -246262,Cc1ccccc1N1C(=O)C2CCCN2C1=S,0,0.25144824,12444 -246279,CCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)n1,0,0.12535198,21380 -246283,COCC(C)n1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0,0.32365277,8319 -246285,Cc1ccc(C)c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1,0,0.1762428,17885 -246325,Cc1ccc(N2C(=O)C3CCCN3C2=S)c(C)c1,0,0.37020338,6445 -246332,COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1,0,0.35297158,7052 -246363,CCOC(=O)c1ccc(N2C(=O)C3CCCN3C2=S)cc1,0,0.1835913,17314 -246380,COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.21686469,14910 -246402,COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2)cc1,0,0.35754102,6886 -246407,CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccn(C)n2)c(Cl)cc1Cl,0,0.2891957,10037 -246408,Cc1ccc(CONC(=O)c2cccc(C)c2)cc1,0,0.25255132,12363 -246418,Cc1noc(C)c1C(=O)OC(C)C(=O)N1CCc2ccccc21,0,0.2810236,10533 -246421,CC(NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.09083206,22947 -246439,CCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)ccc1OC(F)F,0,0.3244162,8281 -246449,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)noc2C)c1C,0,0.2223997,14476 -246465,COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1,0,0.10385503,22493 -246470,COc1ccccc1CNC(=O)Cn1nc(C(F)(F)F)cc1C,0,0.21791871,14837 -246474,COc1ccc2nc(SCC(=O)NC(C)c3ccccc3)[nH]c2c1,0,0.19140194,16744 -246481,Cc1cccc(NC(=O)c2ccccc2SCc2ccc(F)cc2)n1,0,0.3264277,8198 -246482,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O,0,0.24629706,12823 -246484,O=C(CCNC(=O)c1ccccc1)NC1CCCc2ccccc21,0,0.16616233,18578 -246491,Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)[nH]c1=O,0,0.17140159,18208 -246493,Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.4190514,4895 -246498,COc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc1OC,0,0.3249059,8262 -246524,Cc1ccc(C2=NN(C(=O)CN3CCN(C4CCS(=O)(=O)C4)CC3)C(c3ccco3)C2)cc1,0,0.3327386,7903 -246533,Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccccc3)nc2n1,0,0.17231397,18155 -246554,Cc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1,0,0.12166357,21586 -246578,CC(C)c1ccc(C2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1,0,0.21128863,15304 -246602,COc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1,0,0.29260665,9858 -246608,O=C(NCCc1ccc(Cl)cc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.23858786,13328 -246609,Cc1ccnc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn12,0,0.2596555,11885 -246611,CCCC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.20916468,15446 -246615,O=C(CNC(=O)OCc1ccccc1)Nc1ccc(F)cc1,0,0.1578378,19194 -246621,NC(=O)c1cc[n+](CC(=O)NC(=O)Nc2ccccc2)cc1,0,0.24560678,12866 -246641,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC)c(OC)c1,0,0.23602012,13510 -246642,Cc1cc(C(=O)NNC(=O)c2ccccc2F)c2ccccc2n1,0,0.52998173,2601 -246655,COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1,0,0.17606004,17898 -246680,Cc1ccc(NC(=O)CSc2nncs2)cc1Cl,0,0.18205255,17430 -246687,COc1cccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)c1,0,0.6476407,1130 -246693,O=C(NCC1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1,0,0.31881166,8545 -246694,CCc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.5779416,1888 -246701,CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1(C#N)CCCCC1,0,0.09420004,22847 -246706,CCc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,0,0.29226512,9877 -246714,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.23758447,13391 -246717,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCCC2C)ccc1OC(F)F,0,0.12083305,21635 -246721,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1OC,0,0.2560112,12122 -246738,Cc1cc(C)c(NC(=O)CCCn2c(=O)oc3ccccc32)c(C)c1,0,0.2730982,10983 -246742,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1,0,0.14705366,19997 -246766,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.15047628,19763 -246769,Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1,0,0.48947164,3274 -246770,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.1814872,17465 -246772,COC(=O)C1CCN(C(=O)CSc2nc3nc(C)cc(C)n3n2)CC1,0,0.09038997,22961 -246792,COc1ccc(CCNC(=O)COc2ccc3c(c2)OCO3)cc1,0,0.19492008,16474 -246796,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(Cl)c1Cl,0,0.17541468,17944 -246797,O=C1CCC(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)=NN1,0,0.35032722,7148 -246811,CCC(=O)c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.13626766,20689 -246818,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(=O)n(C)c1=O,0,0.2016637,15975 -246836,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)NCc2ccco2)c1OC,0,0.19426718,16525 -246837,CN1CCC(N(C)C(=O)COc2ccccc2Cl)CC1,0,0.23415789,13654 -246844,Cc1cc(C(=O)NCC(=O)OCC(=O)NCC2CCCO2)ccc1[N+](=O)[O-],0,0.11437724,21979 -246863,CNc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-],0,0.1970825,16309 -246866,COc1ccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cc1,0,0.26959044,11233 -246870,O=C(CCC(=O)c1cccs1)OCc1ccc([N+](=O)[O-])cc1,0,0.14630044,20041 -246871,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1,0,0.13704705,20638 -246891,COc1ccc(CN(C)C(=O)CCN=C2NS(=O)(=O)c3ccccc32)c(OC)c1,0,0.16308208,18803 -246892,O=C(CNC(=O)c1ccccc1Br)NNC(=O)c1cccs1,0,0.10935703,22256 -246897,CSc1ncccc1C(=O)OCC(=O)NC1CCCC1,0,0.12382636,21464 -246904,COc1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,1,0.35203695,7084 -246905,O=C(c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.22976676,13974 -246924,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c(=O)[nH]c1=O,0,0.25194204,12410 -246926,O=C(COc1cc(F)ccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.25320727,12322 -246933,CC(C)n1nccc1NS(=O)(=O)c1ccccc1,0,0.26539233,11502 -246977,Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C,0,0.2531526,12325 -246994,Cc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1,0,0.16684994,18534 -247011,CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.42527393,4740 -247022,O=C(NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.10230066,22559 -247023,CCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C,0,0.36624846,6581 -247024,CS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.3662113,6582 -247028,O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccc2)CC1,0,0.5095962,2929 -247037,CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1,0,0.35642627,6922 -247046,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccccc1F,0,0.13608025,20703 -247061,O=C(NC(=S)N1CCCC1)c1ccccc1F,0,0.32081556,8447 -247078,NC(=O)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CC1,1,0.09904162,22675 -247092,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2C)cc1,0,0.53388923,2541 -247118,COc1cc(OC)cc(C(=O)NC(C(=O)NNC(=O)c2ccc(C)cc2)C(C)C)c1,0,0.2350163,13608 -247123,Cc1c(NC(=O)CSc2nnc(C(C)N(C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.07605777,23324 -247132,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1COc2ccccc2O1,0,0.12312369,21500 -247135,CC(NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1)c1ccccc1,0,0.1349596,20784 -247138,CC(C)CC1NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O,0,0.07306059,23373 -247140,COc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)N1CCOCC1,0,0.18977359,16875 -247144,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc(Br)cc1F,0,0.13457055,20813 -247150,Cc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1,0,0.19409196,16538 -247154,O=C(Cc1ccsc1)Nc1ccc2c(c1)OCO2,0,0.26035506,11830 -247193,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.4925321,3211 -247225,COc1cccc(/C=N/NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1O,1,0.6932399,763 -247229,O=C(COC(=O)C1CC1)Nc1ccc(Cl)cn1,0,0.1679427,18458 -247231,CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)cc1,0,0.266818,11394 -247240,COc1cc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1,0,0.10501928,22442 -247250,CCN(C(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21)C1CCS(=O)(=O)C1,0,0.21192926,15259 -247281,CC1CCCCC1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,0,0.20756993,15557 -247289,COc1ccc(C(C)(C)C)cc1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.1949593,16470 -247296,CN(C)S(=O)(=O)c1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1,0,0.16193835,18898 -247297,N#Cc1ccccc1OCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1,0,0.24460086,12941 -247299,CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c(=O)n(C)c1=O,0,0.07831166,23276 -247301,CC(NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1,0,0.19204886,16701 -247304,O=C(COC(=O)COc1ccc(Cl)cc1Cl)NC1CCCCCC1,0,0.17183296,18179 -247311,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccccc1Cl,0,0.18282601,17362 -247312,O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NC1CCCC1,0,0.144272,20162 -247335,CC(OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.08074486,23221 -247348,C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.20216703,15940 -247363,CC(Oc1ccc(C#N)cc1)C(=O)NC1CCCC1,0,0.12941378,21134 -247370,O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.18280642,17365 -247377,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.28075597,10553 -247380,O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCCC1,0,0.1767361,17852 -247382,CSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.08370483,23147 -247391,Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(SC(F)F)cc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.10774063,22326 -247400,COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1,0,0.24963106,12593 -247411,CCN(CC)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,0,0.20422488,15796 -247457,CCOc1ccc(OCCNC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)cc1,0,0.15529801,19397 -247461,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(C2CCCC2)C1,0,0.15958452,19048 -247475,CC(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1,0,0.63831,1213 -247523,CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccccc1,0,0.3582532,6855 -247529,CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)o2)c1,0,0.15022069,19781 -247532,Cc1cccc(N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c1C,0,0.15286472,19576 -247543,Cc1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1,0,0.4957261,3150 -247545,CC(Sc1nnnn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.1674642,18489 -247554,Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.1162034,21886 -247558,COc1ccccc1C(CNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)N1CCCC1,0,0.3447225,7391 -247648,CC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O,0,0.20769379,15549 -247649,Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,0,0.19457787,16502 -247660,CC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O,0,0.12421685,21439 -247677,COc1ccc(NC(=O)CN2C(=O)NC(CC(C)C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.088477604,23018 -247695,O=C(NCC1CCCO1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.1362888,20688 -247699,COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1OC,0,0.27296984,10993 -247702,O=C(N/N=C/c1ccc(F)c(F)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.21354839,15157 -247715,O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccccc1,0,0.17293277,18120 -247719,COC(=O)c1sc(S(=O)(=O)Oc2ccccc2NC(C)=O)c(C(=O)OC)c1C,0,0.3528791,7058 -247721,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1,0,0.19339801,16602 -247733,CNC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c1,0,0.43877256,4375 -247748,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1,0,0.17800085,17747 -247749,COc1ccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc1S(=O)(=O)N1CCCC1,0,0.2877463,10125 -247750,CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1,0,0.18109177,17511 -247756,CN(CC(=O)NCCc1ccc(F)cc1)CC(=O)Nc1ccc(F)c(F)c1F,0,0.091554,22923 -247761,Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nc2n1,0,0.12269376,21522 -247768,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)NC(C)(C)C3=O)ccc2OC)cc1,0,0.18357731,17315 -247787,COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,0,0.15817739,19166 -247792,O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1,0,0.2659588,11460 -247807,O=C(CC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O,0,0.17006564,18310 -247809,COC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1,0,0.6419393,1174 -247812,CCCCN(C(=O)CSc1c(C)c(C)cc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.08745574,23049 -247827,COC(=O)c1cc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc(C(=O)OC)c1,0,0.14681895,20011 -247830,CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.106812656,22367 -247837,O=C(CN1CCCCC1)Nc1ccccc1C(=O)NC1CC1,0,0.14722526,19985 -247838,CCCN(C(=O)c1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1519153,19653 -247849,Cc1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1C,0,0.15753691,19216 -247851,Cc1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c([N+](=O)[O-])c1,0,0.17692524,17834 -247870,CNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,0,0.17276652,18128 -247878,CCc1ccc(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)s1,0,0.17697671,17826 -247885,COc1ccc(CCC(=O)NNC(=O)c2cccs2)cc1,0,0.22839877,14076 -247887,COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)c(C)c1,0,0.34269288,7462 -247907,Cc1cccc(C)c1NC(=O)COC(=O)CCc1c[nH]c2ccccc12,0,0.18203337,17435 -247936,COc1ccccc1C(=O)Nc1ccc(OC(C)C(=O)N2CCOCC2)cc1,0,0.22515063,14301 -247937,CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cc(C(F)(F)F)ccc1=O,0,0.18935806,16904 -247941,Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCCCC3)cc2)cc1,0,0.19992095,16099 -247944,CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.21260878,15222 -247952,Cc1ccccc1OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.16899095,18391 -247960,COc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1,0,0.33618522,7738 -247969,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.092716575,22886 -247975,CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)sc1C,0,0.1457474,20076 -247980,CCCn1c(N)c(N(CCOC)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.15651216,19306 -247999,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Br)o1,0,0.155575,19381 -248028,COc1cc(C)ccc1OCC(=O)NC1CCCCCC1,0,0.18224993,17417 -248029,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(C)cc3)c2)cc1,0,0.21154594,15283 -248030,Cc1cccc(C)c1NC(=O)CN1C(=O)C2CC=CCC2C1=O,0,0.0936927,22861 -248031,COc1ccc(Br)c(C(=O)OCC(=O)NC2CC2)c1,0,0.11706573,21846 -248037,Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(Cl)cc1,0,0.28602356,10224 -248049,CCCCn1c(N)c(N(C)C(=O)c2ccc(Br)o2)c(=O)[nH]c1=O,0,0.10087408,22610 -248055,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.19487263,16481 -248058,CCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1,0,0.1434681,20212 -248068,CCCn1ccnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14593507,20068 -248102,CN(C)S(=O)(=O)c1ccc(SCC(=O)N2CC(=O)Nc3ccccc32)nc1,0,0.1642693,18719 -248112,Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1,0,0.12139487,21597 -248124,CCCN(C(=O)Cc1csc(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.33413738,7831 -248126,O=C(NCCC(=O)N(Cc1ccco1)Cc1cccs1)c1ccc([N+](=O)[O-])cc1,0,0.18074025,17537 -248138,COc1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCC2,0,0.26574174,11473 -248158,CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)NC(=O)CS2,0,0.32043734,8464 -248159,CC(OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)NC(C)c1ccc(Cl)cc1Cl,0,0.14639421,20036 -248167,Cc1cc(OCC(=O)OCC(=O)N2CCc3ccccc32)ccc1Cl,0,0.15055844,19754 -248176,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1,0,0.1474573,19968 -248190,O=C(Cn1cc(Br)ccc1=O)Nc1ccc2c(c1)OCO2,0,0.15592779,19351 -248192,C=CCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O,0,0.2882991,10091 -248205,COCCn1c(SCC(=O)NN2C(=O)NC(C)(c3ccccc3)C2=O)nnc1-c1ccncc1,0,0.096434385,22763 -248217,COc1cc(CCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC,0,0.2995616,9501 -248218,COc1ccccc1CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.23336408,13714 -248240,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.19604681,16393 -248266,COc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1OC,0,0.24774669,12716 -248275,Cc1cc(C(C)(C)C)ccc1OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12,0,0.39331263,5666 -248281,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0,0.1921986,16687 -248296,COc1ccc(N2CCN(C(=O)COC(=O)CSc3ccccc3)CC2)cc1,0,0.107738495,22327 -248321,CC(NC(=O)COC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1Cl,0,0.14144054,20341 -248329,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cn1,0,0.22515363,14300 -248335,Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1,1,0.81891066,228 -248362,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(C)CC2)c1,0,0.18770786,17016 -248369,COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC,0,0.23639892,13478 -248371,CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O,0,0.14259394,20268 -248376,COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1,0,0.22609153,14238 -248389,CCN(C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1,0,0.10632012,22381 -248390,N#Cc1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1,0,0.21692196,14903 -248394,O=C(CN1CCN(c2ccc(O)cc2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.12848145,21186 -248398,COc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1Br,0,0.2182485,14804 -248400,CCCCNc1nnc(SCC(=O)c2c(N)n(CCC)c(=O)[nH]c2=O)s1,0,0.095946394,22790 -248406,COc1ccc(NC(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1,0,0.46293575,3768 -248424,Cc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2n1,0,0.2866107,10193 -248441,COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1,0,0.24936481,12612 -248448,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.34470397,7394 -248452,O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCc2ccccc21,0,0.18793926,16998 -248463,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1,0,0.19171771,16719 -248465,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.23892903,13310 -248471,CC(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1cccc(C(F)(F)F)c1,0,0.23264062,13759 -248496,COc1ccccc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17956415,17622 -248509,Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sccc23)c1,0,0.36628428,6579 -248525,COc1ccccc1N(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1,0,0.13405678,20851 -248546,NC(=O)c1ccsc1NC(=O)COC(=O)CNC(=O)c1ccc(F)cc1,0,0.08066751,23224 -248558,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(C(C)C)cc3)CC2)cc1,0,0.14103386,20373 -248569,CC(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1,0,0.12582858,21347 -248589,Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccccc1Br,0,0.16987391,18325 -248592,COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1OC,0,0.14578083,20074 -248598,C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc(CC)cc2c1=O,0,0.25214717,12392 -248600,COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1,0,0.2214243,14542 -248608,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.15809105,19175 -248613,Cc1n[nH]c(C)c1S(=O)(=O)N(C)Cc1ccco1,0,0.26319015,11658 -248615,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O,0,0.089498304,22983 -248622,Cc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.20296106,15878 -248624,O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cnccn1,0,0.25079656,12494 -248628,Cc1cc(C)c(NC(=O)CNC(=O)CNC(=O)C2CCCCC2)c(C)c1,0,0.21896736,14750 -248659,CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,0,0.26401818,11592 -248670,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.3278091,8118 -248688,COc1cccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c1,0,0.074395165,23354 -248720,O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.19685575,16320 -248743,COc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1S(=O)(=O)N1CCCCC1,0,0.26608586,11446 -248755,Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.13085172,21064 -248758,O=C(COC(=O)/C=C/c1ccccc1)NC1CCS(=O)(=O)C1,0,0.1383726,20545 -248764,CC(OC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.13926463,20493 -248766,O=C1CN(C(=O)COc2ccc(Cl)c(Cl)c2)c2ccccc2N1,0,0.34952995,7187 -248778,O=C(COc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1,0,0.1299561,21110 -248789,O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCNC1=O,0,0.09263622,22890 -248796,CCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)s1,0,0.5124829,2890 -248799,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.33230075,7926 -248825,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1,0,0.12962739,21122 -248830,N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.33188424,7940 -248834,Cc1ccc(C)c(OCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.27852508,10673 -248871,CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1,0,0.3021568,9388 -248876,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)cc1,0,0.35057408,7141 -248887,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)c1,0,0.12489641,21406 -248889,Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCc2c[nH]c3ccccc23)c1,0,0.2647793,11542 -248920,CCNc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1[N+](=O)[O-],0,0.12657745,21302 -248934,CC(=O)c1ccc(OCCCC(=O)NNC(=O)c2ccccn2)cc1,0,0.19613893,16384 -248940,O=c1oc(Cl)c(Cl)c2ccccc12,0,0.53533304,2518 -248941,Oc1ccccc1O,0,0.350633,7139 -248952,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1,0,0.034516715,23631 -248963,C=CC[C@@H](C)CC(=O)C(CCCN=[N+]=[N-])SOOc1ccccc1,0,0.21064982,15352 -248964,CC(=O)C[C@@H]1C[C@@H](C)CC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1,0,0.14228266,20290 -248980,COc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1,0,0.5484814,2284 -248995,COc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,0,0.2862464,10208 -248998,COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,0,0.47325316,3541 -249003,O=C(O)C(C(=O)Oc1ccccc1)C(C(=O)O)C(=O)Oc1ccccc1,0,0.28717238,10158 -249010,O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12,0,0.5417346,2406 -249026,COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1,1,0.85294074,143 -249038,Fc1cc(F)c(F)c(SCn2cc(Br)cn2)c1F,0,0.21937223,14719 -249039,CCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1,0,0.09816538,22713 -249047,CC1(O)CCN2C(=O)CCc3cccc1c32,0,0.27527273,10850 -249049,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1,0,0.059846,23529 -249074,O=C(CNc1ccccc1N1CCCC1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0,0.30614644,9158 -249088,O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccco1,0,0.090948604,22945 -249091,CCc1ccc(-c2nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n[nH]2)cc1,0,0.25017005,12547 -249094,Cc1cnc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cn1,0,0.2522912,12381 -249101,Cc1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c1Cl,0,0.24085772,13195 -249144,CCC1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.1985046,16204 -249146,CN(c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc(F)cc1,0,0.28378764,10374 -249171,Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Cl)cc2Cl)n1,0,0.21309754,15187 -249179,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCCCO2,0,0.21696648,14899 -249180,Cc1cccc(OC(C)C(=O)OCC(=O)Nc2sccc2C(N)=O)c1,0,0.16597599,18595 -249185,O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCCC1,0,0.16771397,18472 -249196,CCc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)s1,0,0.12176189,21577 -249202,COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N(C)C,0,0.23549053,13562 -249205,O=C(COC(=O)c1ccc2ncsc2c1)NCc1cccc(Cl)c1,0,0.25166962,12423 -249206,O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.27792838,10704 -249211,CSCCC(NC(=O)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2,0,0.050743546,23589 -249248,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1C,0,0.25121364,12465 -249256,Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1C1CC1,0,0.17500754,17974 -249262,COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1F,0,0.16367117,18756 -249266,O=C1CC(C(=O)N2CCc3ccccc32)CN1c1cccc(C(F)(F)F)c1,0,0.2572613,12045 -249272,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c1,0,0.16072437,18979 -249278,Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.14299133,20242 -249288,O=C(COC(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.17964214,17614 -249290,O=C(CCc1nc(-c2ccccc2)no1)Nc1cccc(C(=O)NC2CC2)c1,0,0.12354391,21479 -249311,Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)cc1,0,0.17718695,17806 -249324,O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1,0,0.26524466,11516 -249329,CCc1cc(C(=O)Nc2ccccc2N2CCOCC2)sc1C,0,0.40815297,5203 -249341,CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)c2cccs2)c1,0,0.6665791,959 -249342,Cc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12,0,0.15251395,19604 -249344,COc1ccccc1N(CCC#N)C(=O)CSc1nnc2ccccn12,0,0.15549292,19385 -249367,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(Cc2ccccc2)CC1,0,0.10409085,22480 -249375,CCc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1,0,0.17857233,17707 -249381,NS(=O)(=O)c1cccc(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1,0,0.24153177,13146 -249414,CCc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1SC,0,0.15860195,19132 -249415,COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,0,0.6116526,1466 -249426,COc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.1871972,17061 -249453,CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc1,0,0.4176181,4929 -249465,O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCCCC1,0,0.18773308,17012 -249469,COc1ccccc1C(=O)NCC(=O)N1CCN(c2ncccn2)CC1,0,0.099386334,22659 -249471,COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1OC,0,0.287166,10159 -249486,Cc1ccc(NC(=O)C(C)Oc2ccccc2)cc1S(=O)(=O)N1CCCCCC1,0,0.14058848,20399 -249492,COc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(OC)c1,0,0.08499037,23111 -249498,CCOc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,0,0.17602025,17904 -249500,CCCCn1c(N)c(N(CC)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O,0,0.1708901,18238 -249514,Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1,0,0.1691805,18379 -249528,COc1ccccc1C(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.17541087,17945 -249545,O=C(COc1cccc(Br)c1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.24849357,12671 -249550,CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19272962,16656 -249551,CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2=O)cc1,0,0.12607607,21329 -249555,Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1C,0,0.2600652,11853 -249563,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)C2=O,0,0.10108133,22601 -249569,COc1cc2c(cc1OC)CN(C(C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.29565698,9711 -249594,CN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1,0,0.15716764,19247 -249601,Cc1cc(C)nc(NNS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)n1,0,0.49539906,3153 -249609,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncccn1,0,0.15732116,19229 -249618,Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c(C)c1,0,0.1754419,17942 -249629,COc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1OC,0,0.60382944,1569 -249630,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Br)cc1,0,0.24289978,13055 -249634,COc1ccccc1N1CCN(C(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)CC1,0,0.21719137,14880 -249640,CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.085234165,23105 -249654,COc1ccc(CNC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1,0,0.14840163,19903 -249658,CC(C)(C)NC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.07404685,23360 -249661,CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NCC(c2ccco2)N2CCCCC2)cc1,0,0.09731154,22746 -249665,Cc1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1Cl,0,0.14818592,19920 -249681,C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.1955709,16424 -249690,O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1,0,0.24621043,12829 -249716,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C,0,0.4002592,5435 -249717,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1,0,0.12747218,21248 -249720,O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCc2ccccc2)C1,0,0.1782202,17733 -249737,COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)c1C,0,0.17853026,17710 -249786,Cc1csc2nc(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)n12,0,0.113633715,22033 -249799,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.43014008,4617 -249802,O=S(=O)(c1ccc(SCc2cccc(Cl)c2)nc1)N1CCCC1,0,0.23369303,13682 -249833,CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C(=O)C12CCCCC2,0,0.12780489,21227 -249845,CCN(CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccccc1C(F)(F)F,0,0.22525544,14294 -249847,CC1CCCC(C)N1C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.5595329,2121 -249850,CCN(CC)CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O,0,0.12780485,21228 -249865,CC(=O)Nc1cccc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1,0,0.11431315,21984 -249872,CCOc1ccc2oc(C(=O)OCC(=O)NC3CCCC3)c(C)c2c1,0,0.1788465,17679 -249879,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21,0,0.4052357,5295 -249886,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1,0,0.22546874,14281 -249903,CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,0,0.11691158,21855 -249914,Cc1cccc(NC(=O)CN(C)CC(=O)NC(c2ccccc2)c2ccccc2)c1C,0,0.18991503,16868 -249924,O=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1,0,0.12853253,21183 -249932,Cc1c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.16371673,18753 -249942,CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1,0,0.1455128,20088 -249952,COc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.18750861,17039 -249964,O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2F)cc1,0,0.21769239,14856 -249967,CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2ccccc2n1,0,0.34801823,7262 -249969,N#CCc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1,0,0.14252697,20274 -249982,CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1,1,0.27790678,10706 -250012,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1,0,0.21884513,14760 -250016,O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1cccc(Cl)c1,0,0.38494298,5945 -250032,CCOC(=O)c1c(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)sc(C(=O)N(C)C)c1C,0,0.1356201,20739 -250039,Cc1ccccc1NC(=O)Cc1nc(CN(C)CC(=O)Nc2cccc(F)c2)cs1,0,0.23665848,13457 -250053,O=C(c1ccco1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1,0,0.3356062,7768 -250070,CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1,0,0.098019764,22723 -250074,O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ccc(F)cc1,0,0.20030025,16081 -250093,Cc1ccccc1NC(=O)COC(=O)CC1CCCC1,0,0.11384006,22019 -250096,Cn1c(N)c(C(=O)COC(=O)COc2ccccc2Cl)c(=O)n(C)c1=O,0,0.15215468,19631 -250131,O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F,0,0.18167435,17452 -250156,CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2=COCCO2)c1,0,0.14638436,20037 -250175,CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c(=O)[nH]c1=O,0,0.21492392,15066 -250184,CCCN(C(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23339322,13711 -250185,N#CCSc1ccccc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.117432274,21822 -250188,CCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.1252387,21387 -250199,CC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NCc1ccco1,0,0.24596417,12845 -250207,Cc1ccc(-c2nc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cs2)cc1,0,0.45164496,4043 -250212,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)c1ccccc1,0,0.4394501,4353 -250215,C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1,0,0.33769557,7676 -250221,Cc1nc(NC(=O)COC(=O)/C=C/c2ccco2)c(Cl)cc1Cl,0,0.21885857,14758 -250232,Cc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.2414272,13149 -250233,Cc1cc(C)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.31584722,8682 -250248,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1C,0,0.37287834,6347 -250263,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cn1,0,0.27042314,11180 -250271,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)C1,0,0.14309092,20238 -250283,CC1CN(C(=O)COC(=O)Cc2c(F)cccc2Cl)CC(C)O1,0,0.10272297,22547 -250285,CC1CCCC(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)C1C,0,0.17031568,18294 -250291,O=C1C(=O)N(CCCn2ccnc2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2,0,0.117940746,21793 -250297,O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1,0,0.16069336,18980 -250307,Cc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1,0,0.18475564,17240 -250308,CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccc(C)nc2[N+](=O)[O-])cc1,0,0.32279813,8358 -250311,O=C(CSc1nnc(NC2CCCCC2)s1)N1CCOCC1,0,0.071775205,23402 -250323,CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.14141794,20347 -250334,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1,0,0.32907894,8056 -250335,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccc(F)c1,0,0.24452716,12952 -250365,Cc1cccc(OCC(=O)OCC(=O)NCC2CCCO2)c1C,0,0.13774592,20592 -250371,CC(C)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.14304999,20241 -250372,CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(C)n2-c2ccccc2)c(=O)[nH]c1=O,0,0.10905237,22274 -250394,Cc1ccc(C(=O)NNC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1,0,0.29925698,9524 -250440,COc1cccc(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1,0,0.12724575,21265 -250449,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1,0,0.24181497,13126 -250456,CCC(=O)c1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.3106023,8937 -250472,Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)c(C)c1,0,0.38244742,6024 -250482,COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1,0,0.17679031,17845 -250483,COc1cccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1,0,0.20100287,16021 -250504,Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)oc2ccccc12,0,0.24305044,13048 -250522,CC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C,0,0.3751722,6260 -250527,CC(C)CN1C(=O)C(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.28493655,10291 -250528,COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1,0,0.23699054,13432 -250538,N#Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1Cl,0,0.1765319,17867 -250541,CCNS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NCC2CCCCC2)c1,0,0.07060509,23419 -250549,O=C(COc1ccccc1Br)NCCC1=CCCCC1,0,0.12797654,21217 -250560,Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.18253109,17390 -250574,CC(C)CN(C(=O)C1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.21085137,15335 -250584,CC1Cc2ccccc2N1C(=O)COC(=O)c1cccc(Br)c1,0,0.24272388,13068 -250601,O=C(NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1,0,0.21306933,15189 -250616,C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,0,0.3024073,9371 -250625,CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2)C1,0,0.3838258,5972 -250634,Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1,0,0.14858961,19894 -250636,O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Br)cc1F,0,0.1659073,18604 -250639,COc1cc(C(=O)OCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)ccc1OC(F)F,0,0.3743743,6291 -250641,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCc1cccs1,0,0.16279045,18822 -250653,CC1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)CC1,0,0.18102238,17518 -250656,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1,0,0.28372625,10378 -250658,Cc1ccc(C2(c3ccccc3)NC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1C,0,0.22491428,14315 -250682,O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1565976,19296 -250689,COc1ccc(CC(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CCOCC1,0,0.29388416,9803 -250694,O=C(COC(=O)/C=C/c1ccccc1)NCc1cccs1,0,0.17913134,17653 -250721,O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.16455735,18698 -250752,Cc1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1,0,0.2503529,12532 -250783,CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC1,0,0.31194988,8877 -250794,COc1ccc(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1,0,0.21534342,15029 -250798,CC(OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,0,0.28190905,10477 -250809,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1,0,0.1367346,20652 -250812,Cc1cnc(C(=O)OCC(=O)c2ccc(C)s2)cn1,0,0.20274107,15892 -250827,COc1ccc(-c2cn(CCC(=O)O)c(-c3ccncc3)n2)cc1,0,0.37645572,6204 -250832,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)CC2C)C1=O,0,0.25502273,12181 -250838,CCCc1cc(=O)[nH]c(SC(C)C(=O)N2c3ccccc3CC2C)n1,0,0.11580758,21907 -250842,Cc1cc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)ccc1Br,0,0.18763009,17020 -250855,Cc1ccc(C(=O)NC2CC3CCC(C2)N3C)cc1,0,0.25415173,12253 -250871,CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.6224223,1361 -250875,COCCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1C,0,0.3325625,7914 -250892,Cc1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.18140502,17474 -250899,O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCc1c(F)c(F)c(F)c(F)c1F,0,0.27957875,10618 -250904,CC(=O)c1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1,0,0.3022077,9385 -250914,CC1CCC(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)CC1,0,0.15723757,19237 -250945,CCOC(=O)C1=C(COC(=O)CCc2ccc(CC)cc2)NC(=O)NC1C,0,0.11626553,21883 -250956,COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1,0,0.17411155,18046 -250957,N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.274565,10899 -250962,CCc1nnc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)s1,0,0.3223526,8374 -250971,CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2,0,0.24720123,12763 -250978,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c1,0,0.14217114,20296 -250992,CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)N2CCCC2)cc1,0,0.09848255,22699 -250996,O=C(CSc1nnc(Nc2ccccc2)s1)NC1CC1,0,0.14764191,19957 -251026,Cc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,0,0.09475265,22827 -251033,CCOC(=O)C1=C(COC(=O)c2nc(Cl)ccc2Cl)NC(=O)NC1C,0,0.17284806,18124 -251038,CCOc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC,0,0.2332242,13723 -251044,COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1,0,0.17657672,17864 -251046,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1,0,0.15905207,19087 -251070,Cc1ccc(C)c(C(=O)CCC(=O)OCn2nnc3ccccc3c2=O)c1,0,0.17570184,17927 -251074,COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,0,0.15190674,19654 -251087,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,0,0.28193223,10475 -251101,O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc(Cl)cc1F,0,0.11787808,21798 -251111,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(=O)[nH]c1=O,0,0.14425711,20164 -251115,CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1,0,0.21902764,14740 -251119,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccco1,0,0.18235879,17410 -251134,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.10373998,22500 -251152,CCOc1ccc(CN(C)C(=O)CCNC(=O)c2ccco2)cc1,0,0.1087931,22284 -251157,Cc1ccc(C)c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1,0,0.36006632,6791 -251184,Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3[nH]c2=O)cc1,0,0.7469928,484 -251186,CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C)o3)CC2)cc1,0,0.14555043,20083 -251197,C/C(=N\NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccn1,0,0.47890735,3429 -251203,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2ccccc2n1,0,0.27671164,10773 -251207,CCOc1ccccc1NC(=O)COC(=O)c1c(CC)noc1C,0,0.23015742,13941 -251220,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1,0,0.5051237,2999 -251223,CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCOc1ccc(Br)cc1,0,0.19343996,16599 -251226,Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0,0.29858863,9570 -251239,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1,0,0.13954493,20473 -251255,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccccc3OC)c2)cc1,0,0.26627558,11432 -251270,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Br)cc1F,0,0.13827965,20554 -251308,Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.26419175,11582 -251315,COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(CC(C)C)c2Cl)c1,0,0.15940122,19061 -251316,COc1cccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2OC)c1,0,0.15995039,19023 -251328,CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1CC)c1c(N)n(CCCC)c(=O)[nH]c1=O,0,0.09799704,22724 -251357,CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)NC1C,0,0.14606683,20054 -251365,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccccc2)c1,0,0.27435762,10908 -251369,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1,0,0.101313636,22594 -251374,CSc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1,0,0.26272643,11685 -251379,COc1ccc(CCNC(=O)COC(=O)c2sc(C)nc2C)cc1,0,0.1641425,18731 -251388,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)c1,0,0.16277844,18823 -251396,CC(OC(=O)C1CCCC1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.12396054,21457 -251397,CCC1CCCCN1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-],0,0.26456177,11558 -251400,Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1,0,0.1359921,20711 -251407,CC1(NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)CCS(=O)(=O)C1,0,0.23178172,13819 -251430,O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15713392,19251 -251446,O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(C2CCS(=O)(=O)C2)CC1,0,0.41990572,4875 -251452,COc1ccc(Cl)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1,0,0.1506782,19745 -251453,Cc1cc(C)cc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)c1,0,0.23402856,13662 -251456,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccc(Cl)cc1,0,0.23474933,13625 -251459,CCCNC(=O)C1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1,0,0.43507084,4472 -251462,COCCN(C(=O)C1=COCCO1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.15978512,19031 -251464,CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CSC3(C)CCC(=O)N23)ccc1C,0,0.09572134,22800 -251471,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(=O)n(C)n1,0,0.26436222,11570 -251482,Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)nc1,0,0.5923963,1706 -251483,COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)c1,0,0.21641491,14956 -251486,COc1cccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)c1,0,0.15529396,19398 -251490,CCOc1ccccc1C(=O)OCC(=O)NCC1CCCO1,0,0.15369357,19530 -251492,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CSC2(C)CCC(=O)N12,0,0.09351263,22867 -251494,Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,0,0.24141271,13153 -251510,Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CC(C)c3ccccc3)CC2)c1C(=O)O,0,0.06278838,23496 -251515,COc1ccc(OC)c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,0,0.3586056,6844 -251517,COc1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1,0,0.19876283,16179 -251518,CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1,0,0.11205778,22137 -251520,CC1CCC(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1,0,0.15754819,19212 -251523,Cc1c(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.2389587,13306 -251529,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,0,0.23047957,13916 -251531,CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccco1,0,0.15351436,19542 -251545,CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1-n1cnnn1,0,0.17244542,18146 -251553,Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1,0,0.2823588,10443 -251556,Cc1noc(C)c1COc1ccc(C(=O)N2CCC(C)CC2)cc1,0,0.2699426,11212 -251573,COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.12384391,21463 -251609,CCn1c(C)cc(C(=O)CSc2nnnn2C2CCCC2)c1C,0,0.13401677,20855 -251615,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cc1coc2cc(C)c(C)cc12,0,0.3562311,6929 -251620,O=C(CC1OC(=O)c2ccccc21)NNC(=O)c1ccc(F)cc1,0,0.20762925,15555 -251625,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)c2)CC1,0,0.16121532,18948 -251644,CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1ccc3c(c1)OCCO3)C2=O,0,0.14291538,20251 -251662,Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)s1,0,0.13370517,20874 -251695,O=C(COC(=O)CCc1ccccc1)NCc1ccccc1,0,0.17142482,18207 -251715,COc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2Cc2ccccc2)c1,0,0.18638282,17116 -251716,N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O,0,0.06245919,23499 -251726,CC(=O)C[C@@H]1CCCC(=O)[C@@]1(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1,0,0.14175788,20327 -251739,CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)NC1C,0,0.12174699,21578 -251747,COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1,0,0.17846876,17714 -251754,CCOc1ccc(C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc1OC,0,0.2604868,11821 -251768,CN(C)C(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1,0,0.07418993,23356 -251770,CCOc1ccccc1C(=O)NCC(=O)NCC(C)(C)N1CCOCC1,0,0.13099119,21060 -251775,CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,0,0.3635938,6674 -251805,O=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCC1,0,0.12115148,21616 -251809,O=C(COC(=O)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.14445294,20152 -251815,COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1,0,0.25766465,12016 -251816,Cn1cccc1C(=O)NNC(=O)COc1ccc(C#N)cc1,0,0.17461064,18007 -251836,Cc1cccc(NC(=O)CNC(=O)CSc2nc(N)cc(N)n2)c1C,0,0.19024752,16843 -251849,COc1cc(CC(=O)OCC(=O)Nc2ccccc2C#N)cc(OC)c1OC,0,0.3229335,8350 -251854,COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccco2)c1,0,0.21656969,14935 -251874,C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C)c1)c1ccncc1,0,0.22552954,14275 -251878,Cc1ccc(C)c(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1,0,0.32492906,8261 -251897,CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)C1CCCCC1,0,0.12091615,21629 -251898,Cc1cnc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cn1,0,0.1780802,17745 -251917,CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.2838791,10368 -251932,CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.3295933,8037 -251936,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O,0,0.26568818,11478 -251947,COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.14142147,20345 -251959,CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,0,0.12592256,21341 -251961,CCCC1CCc2[nH]nc(C(=O)NN)c2C1,0,0.36358476,6676 -251975,Cc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1,0,0.19325176,16612 -251981,Cc1cccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,0,0.19685003,16322 -252021,COC(=O)c1sc(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C(=O)OC)c1C,0,0.2640968,11591 -252043,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F,0,0.087754175,23042 -252050,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.23297961,13735 -252063,Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.21487601,15069 -252064,COc1ccc(CC(=O)OCC(=O)Nc2ccc(F)cc2)cc1,0,0.15279895,19583 -252065,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1=COCCO1,0,0.16353714,18774 -252069,CN(C(=O)COC(=O)c1cn(C)c2ccccc12)C1CCCCC1,0,0.096354455,22771 -252070,CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3cccs3)n2)cc1,0,0.27086267,11148 -252078,CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Br)cc1)CS2,0,0.132172,20971 -252126,Cc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c2ccccc2n1,0,0.34449562,7403 -252139,CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.1475659,19962 -252147,COc1cc(C(=O)NNC(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc(OC)c1OC,0,0.384196,5960 -252150,COc1cccc(NC(=O)CN(C)C(=O)CC2Sc3ccccc3NC2=O)c1,0,0.13433973,20831 -252158,COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)NC2CCCCC2)c1OC,0,0.13219514,20969 -252179,NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1,0,0.3220917,8387 -252185,COc1cccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1,0,0.2438233,12999 -252186,O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NNC(=O)c1ccc([N+](=O)[O-])cc1,0,0.14979506,19809 -252204,CCc1ccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc1,0,0.19350605,16590 -252232,O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,0,0.072928235,23376 -252234,Nc1c(N(Cc2ccco2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.25483257,12190 -252240,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)o1,0,0.090492405,22957 -252261,Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccccc3Cl)nc2n1,0,0.11162386,22157 -252322,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCOCC1,0,0.39942834,5457 -252337,COc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.18364719,17310 -252341,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3F)CC2)cc1OC,0,0.19951846,16122 -252343,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.2127927,15210 -252389,Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCOCC1,0,0.124103464,21446 -252400,CCC1CCCCN1C(=O)COC(=O)c1cc(C)nc2ccccc12,0,0.22993691,13959 -252401,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1,0,0.22370765,14401 -252404,CC(=O)c1ccc(OC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.111977056,22141 -252416,Cc1ccc(C(=O)CCC(=O)Nc2ncccc2C)cc1,0,0.21804333,14827 -252417,CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)cc1,0,0.20824969,15508 -252419,Cc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12,0,0.1726797,18131 -252454,COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.10862225,22289 -252462,Cc1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,0,0.2602899,11836 -252467,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCCCC1,0,0.10697886,22359 -252486,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)c1,0,0.32645923,8195 -252489,COc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)c1,0,0.055503875,23561 -252490,CCCCn1c(N)c(N(CCOC)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O,0,0.2019066,15963 -252506,CC(C)(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1,0,0.15180306,19661 -252512,Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1,0,0.44912905,4097 -252521,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)C1=O,0,0.12600435,21334 -252527,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC1)C2=O,0,0.09560002,22802 -252534,Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1C,0,0.43976513,4342 -252539,Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N(C)CC(=O)Nc1ccc(F)cc1,0,0.15864852,19124 -252544,COc1ccc(N(CCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.47385415,3531 -252546,CCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)c2ccccc2c1=O,0,0.27718458,10751 -252579,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1Br,0,0.109991126,22223 -252581,Cn1c(SCC(=O)NNC(=O)c2ccccc2Br)nnc1C(F)(F)F,0,0.17500323,17975 -252588,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.056104954,23556 -252597,Cc1ccc(CNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1,0,0.18967316,16882 -252600,CCOc1ccc(Oc2ccc(NC(=O)CSc3nncn3C)cc2)cc1,0,0.2264173,14220 -252622,CC(=O)Nc1ccc(C(=O)COC(=O)CCc2ccccc2)c(F)c1,0,0.1764373,17874 -252664,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1,0,0.17877422,17689 -252703,CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)nc3ccccc23)cc1OCC,0,0.4371977,4416 -252709,CC1CCCCC1NC(=O)CSC1=Nc2ccccc2C2CC=NN12,0,0.1307516,21070 -252727,CCOC(=O)c1oc2ccccc2c1COC(=O)C(C)NC(=O)c1ccco1,0,0.17512383,17969 -252740,O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCCC1,0,0.09035443,22964 -252754,O=C(CN1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F,0,0.12708965,21276 -252758,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1,0,0.3982529,5491 -252767,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccsc1,0,0.24581206,12860 -252773,CC(=O)c1ccc(OC(C)C(=O)NC2CCCCC2C)cc1,0,0.14046448,20413 -252792,O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CCS(=O)(=O)C1,0,0.1354009,20755 -252800,CCOc1ccccc1C(=O)OCC(=O)NCCc1ccc(OC)cc1,0,0.18199347,17439 -252817,COc1ccc(NC(=O)CN(C)C(=O)CSc2ccc(Br)cc2)cc1,0,0.1487154,19885 -252830,Cn1nc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c2ccccc2c1=O,0,0.24282469,13062 -252832,Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.3899918,5778 -252841,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.14935021,19838 -252843,COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-],0,0.23045619,13920 -252845,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,0,0.1358344,20723 -252859,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C,0,0.09139436,22932 -252876,Cc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1,0,0.36053187,6780 -252892,O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1CCOCC1,0,0.2774931,10733 -252898,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1,0,0.32599264,8220 -252936,N#Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.1302322,21098 -252945,Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1,0,0.21052437,15361 -252970,COc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1OC,0,0.108038366,22311 -252973,O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(F)c(F)c1F,0,0.11029329,22210 -252983,COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1,0,0.28788275,10119 -253007,CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)(C3)C2,0,0.19539537,16440 -253029,O=C1OC(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21,0,0.33591545,7752 -253032,Cc1ccc(C(=O)C(C)OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1,0,0.23341577,13706 -253049,CCc1cc(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)sc1C,0,0.34940678,7199 -253053,Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C,0,0.18756622,17027 -253055,CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1cccs1,0,0.08975983,22977 -253065,CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.18430987,17273 -253078,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3ccccc3)CC2)c(C)c1,0,0.08808847,23030 -253082,O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1,0,0.2644922,11561 -253092,Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.20244654,15916 -253102,Cc1ccc(NC(=O)CN(C)C(=O)COc2ncnc3ccc(Br)cc23)cc1,0,0.33843383,7644 -253112,O=C(Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1451177,20116 -253113,CC1CCCCC12NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O,0,0.08825638,23025 -253123,CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(COc2ccccc2)cc1,0,0.24131146,13159 -253124,Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)o1,0,0.3242508,8293 -253125,COc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,0,0.09393012,22850 -253148,CC(OC(=O)C(C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11764997,21811 -253154,CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)C(C)C,0,0.115453646,21924 -253167,COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCC(=O)N1CCOCC1,0,0.13245697,20958 -253172,COCC(C)n1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O,0,0.20671539,15624 -253175,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NNC(=O)c1cccs1,0,0.2361003,13504 -253184,CCc1noc(C)c1C(=O)NNC(=O)COc1cc(C)ccc1C,0,0.34196413,7498 -253189,CCOC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)CC1,0,0.20685661,15608 -253197,CSCCC(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,0,0.034369197,23632 -253203,CC1CCCC(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1C,0,0.15453875,19458 -253214,O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCC(c1ccco1)N1CCCC1,0,0.2822362,10455 -253222,Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccccc2F)cs1,0,0.24770807,12720 -253238,CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.3648646,6627 -253246,Nc1c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)[nH]c(=O)n1C1CC1,0,0.19437367,16518 -253263,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCCc3sccc32)C1=O,0,0.1589167,19096 -253271,CCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20019475,16084 -253290,CCCCN(C(=O)c1ccc(C)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.13302815,20919 -253311,CCOC(=O)c1cc(-c2ccccc2C)nn1Cc1cc(CC)no1,0,0.2278093,14118 -253319,O=C(N/N=C/c1ccc(F)cc1)c1ccc(-n2cnnn2)cc1,0,0.6141718,1441 -253322,COc1ccc(NC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1,0,0.32309827,8341 -253325,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1,0,0.21807925,14824 -253332,O=C(N=Nc1c(O)[nH]c2ccc(F)cc12)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.37374964,6312 -253336,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(=O)[nH]c1,0,0.18158254,17462 -253337,Cc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1C,1,0.3171887,8617 -253341,COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.10814405,22306 -253357,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.22364755,14406 -253382,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]12C,0,0.39695954,5539 -253388,COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(Br)c4)cc3-c3ccccc3)C2)cc1,0,0.3900694,5775 -253395,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C,0,0.376544,6200 -253398,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1,0,0.2932647,9828 -253440,CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C,0,0.2486371,12654 -253444,CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(C)c3)C(=O)[C@]12C,0,0.2553874,12161 -253458,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCc2cccc(Cl)c2)N[C@H]1c1ccccc1,0,0.42032558,4862 -253478,CCCOc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,0,0.49411994,3180 -253484,CC(C)C[C@H]1CN=C(N(C)C)N1CCc1cccc(F)c1,0,0.19092786,16779 -253488,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C,0,0.5900902,1742 -253490,C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.77325016,380 -253522,COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OCC(=O)N1CCOCC1,0,0.1940874,16539 -253524,O=C(c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.29089427,9951 -253541,CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F,0,0.15306267,19565 -253545,CCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(=O)NC)c1C,0,0.2216791,14516 -253557,COc1cc(C(=O)NNC(=O)c2cccc(Cl)c2)ccc1OCC(=O)N1CCOCC1,0,0.1313383,21042 -253582,Cc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)o1,0,0.21304895,15191 -253586,CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,0,0.35966235,6813 -253593,NC(=O)c1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.12546235,21372 -253600,CN(CC(=O)Nc1cccc(F)c1)C(=O)Cn1c(=O)oc2ccccc21,0,0.13118416,21051 -253604,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1,0,0.16805945,18444 -253606,CC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC1CCCCC1C,0,0.13728271,20624 -253617,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)c(C)c1,0,0.117644034,21812 -253638,O=C(CCC(=O)c1cccs1)NNC(=O)c1ccccc1Cl,0,0.13813883,20560 -253645,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1,0,0.08351428,23160 -253656,O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ncccc1O,0,0.36068133,6771 -253658,O=C(CNC(=O)c1ccccc1Cl)Nc1ccncc1,0,0.13714811,20630 -253669,O=C(COc1ccccc1Cl)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.2946141,9763 -253691,CSc1ccc(CCCCCCOC(=O)C(C)(C)C)cc1,0,0.22584714,14253 -253693,CCOC(=O)C1=CC[C@@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OCC,0,0.38376835,5975 -253716,O=C(Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)NCc1ccccc1,0,0.2715052,11094 -253725,C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1,0,0.27448803,10902 -253732,COCCNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1,0,0.5232617,2714 -253742,O=C(NCc1ccco1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.438347,4384 -253757,COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccccc3OC)C2)cc1,0,0.48623857,3315 -253764,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(F)cc2)=NO1,0,0.16488416,18666 -253765,CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1,0,0.21470208,15080 -253795,Nc1nc(N)nc(-c2ccc(Cl)c(Cl)c2)n1,0,0.5706102,1974 -253801,CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.19051978,16818 -253816,CCCCNC(=O)CS(=O)Cc1nc(-c2cccc(C)c2)oc1C,0,0.1754831,17940 -253834,CC1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.13464445,20806 -253841,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.1493503,19837 -253857,COC(=O)CSCc1nc2ccccc2[nH]c1=O,0,0.13667868,20656 -253879,Cc1ccc2c(c1)NC(=O)C(CC(=O)NC1CCCCC1C)O2,0,0.2087445,15477 -253915,CCCOC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2,0,0.15570332,19365 -253973,CN1CCC(NC(=O)c2cccs2)CC1,0,0.2735558,10957 -253977,CCc1cccc(NC2c3ccccc3C(=O)N2c2cccnc2)c1,0,0.5592662,2126 -253978,O=C(O)CC1Oc2ccc(Cl)cc2NC1=O,0,0.162712,18829 -254006,O=C(c1cc(C2CC2)on1)N1CCN(c2ccc(F)cc2)CC1,0,0.14613721,20050 -254014,COc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1,0,0.1581478,19170 -254022,COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C,0,0.3983577,5489 -254033,O=C(c1ccco1)N1CCN=C1SCc1ccccc1F,0,0.060118463,23526 -254044,CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC,0,0.23833352,13344 -254050,CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N,0,0.29638913,9685 -254064,CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.40949738,5166 -254095,O=C(CSc1ncnc2ccccc12)N1CCCC1,0,0.16133921,18939 -254109,COC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1,0,0.12820287,21201 -254120,Cc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)nc1,0,0.39279446,5685 -254128,CCOc1cc(C2c3c(n[nH]c3C)C(=O)N2c2ccc(C)cc2)ccc1O,0,0.33293825,7893 -254148,Cc1ccc(-c2noc(CN(C(=O)c3cccc(Br)c3)C(C)C)n2)cc1,0,0.12676896,21293 -254157,CC(CCC(=O)Nc1nncs1)C(=O)O,0,0.12965114,21121 -254164,CC(C)Cc1cc(C(=O)Nc2cc(Br)ccc2O)no1,0,0.26889306,11272 -254184,Cc1nc(N(C)C)c2sc(=S)n(C)c2n1,0,0.44637665,4168 -254208,O=C(c1cc(-c2ccccc2O)on1)N1CCc2ccccc2C1,0,0.39819112,5496 -254215,CCCCCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1,0,0.14497098,20120 -254216,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1,0,0.19365251,16574 -254228,CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3)cc2)CC1,0,0.31954977,8509 -254270,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccccc2)CC1,0,0.24394315,12991 -254317,Cc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1,0,0.1840397,17286 -254328,COc1cc(OC)c(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl,0,0.49218488,3214 -254349,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.14714153,19992 -254408,CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1,0,0.16510071,18652 -254415,Cc1cccc(CCNC(=O)c2nnc(Cc3ccc(Cl)cc3)o2)c1,0,0.18131126,17489 -254449,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc2cccnc12,0,0.24053052,13219 -254496,CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.16041833,18996 -254505,O=C(NC1CC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1,0,0.27099118,11139 -254507,COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1N,0,0.38127947,6044 -254510,Clc1ccc(Cc2nnc(-c3ccccc3Br)o2)cc1,0,0.38583803,5918 -254521,CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1,0,0.3211567,8429 -254523,COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2,0,0.6403162,1192 -254572,COCCNC(=O)CS(=O)Cc1nc(-c2ccc(OC)cc2)oc1C,0,0.113876514,22014 -254583,O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O,0,0.2586416,11952 -254602,CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21,0,0.49109066,3238 -254612,O=C(Nc1cc(Cl)ccc1Cl)c1noc2c1CCCC2,0,0.27699357,10763 -254615,CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21,0,0.4020329,5380 -254622,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)o1,0,0.24618517,12831 -254631,CCOCCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.1527166,19591 -254632,COc1ccc(C2N(c3ccc(OC)cc3)C(=O)C3CCCN32)cc1,0,0.33367467,7851 -254643,CCc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1,0,0.2470619,12768 -254704,CC(CCc1ccco1)NC(=O)Cn1ncc2c1-c1ccccc1OC2,0,0.13425027,20838 -254709,CCc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1,0,0.25616297,12113 -254727,CCc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.25526014,12168 -254761,O=C(O)C1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1,0,0.1858856,17156 -254762,Nc1nc2n(n1)C(c1ccco1)CC(c1ccccc1)N2,0,0.20187141,15966 -254800,Cc1ccc(N(C(=O)c2ccc(Br)o2)C2C=CS(=O)(=O)C2)cc1,0,0.15346017,19545 -254838,COc1ccc(N2C(=O)C3CCCN3C2c2cc(OC)c(OC)c(OC)c2)cc1,0,0.5516448,2234 -254840,COc1ccccc1-c1nc2n(n1)C(c1ccccc1Cl)C(C(N)=O)=C(C)N2,0,0.53086495,2586 -254842,COc1ccc(OC)c(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1,0,0.21853335,14782 -254845,CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)C1,0,0.09741916,22736 -254854,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.23632249,13484 -254856,CCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1,0,0.10555624,22417 -254920,COc1ccc2oc(C(=O)CCC(=O)O)c(N)c2c1,0,0.17796424,17750 -254942,Clc1ccccc1C1CC(c2ccccc2)Nc2ncnn21,0,0.30712926,9103 -254950,CC1CCCCN1CCn1cnc2c([nH]c3ccccc32)c1=O,0,0.31943154,8516 -254963,COc1ccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1,0,0.40107435,5409 -254973,Cc1cc(Nc2ccccc2F)n2nc(C)nc2n1,0,0.26701492,11384 -255001,COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCCC2)o1,0,0.21092382,15330 -255015,O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(O)c1,0,0.25141555,12450 -255018,O=C(c1cc(-c2ccccc2O)on1)N1CCCC1,0,0.20645717,15645 -255091,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4F)CC3)ccc21,0,0.20637153,15649 -255097,O=C1CC(c2ccccc2)C(C(=O)Nc2ccccc2F)N1,0,0.18237072,17409 -255102,CCn1cc(C(=O)NCCCN2CCC(C)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.20918946,15443 -255121,CC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21,0,0.09740849,22738 -255127,CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.1403955,20418 -255178,CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1,0,0.26041126,11828 -255179,CC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1,0,0.5461655,2334 -255187,CC1=C(C(=O)N(C)Cc2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.23047419,13917 -255236,CCc1ccccc1N1CC23C=CC(O2)C(C(=O)OC)C3C1=O,0,0.13356024,20882 -255239,CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC,0,0.40636137,5260 -255247,COc1ccc(OC)c(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c1,0,0.29432532,9779 -255261,CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.2972347,9641 -255268,CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1,0,0.27981922,10603 -255280,CCOc1ccc(NC2CCN(C(C)=O)CC2)cc1,0,0.20523906,15718 -255283,COc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)c1,0,0.36609945,6587 -255302,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccc(Cl)cc1,0,0.31308815,8828 -255306,COc1c(Cl)cc(-c2noc(C)c2C(=O)NC(C)C)cc1Cl,0,0.5007018,3063 -255315,Clc1ccccc1-c1nnc2sc(C3COc4ccccc4O3)nn12,0,0.71188027,641 -255328,CC(=O)N1CCN=C1SCc1ccccc1Cl,0,0.15976804,19032 -255335,CCCS(=O)(=O)N1CCn2c(nc3ccccc32)C1,0,0.24399987,12984 -255338,CC(NC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1,0,0.15071917,19741 -255341,O=C(COC(=O)C1CC(=O)N(C2CCCCC2)C1)c1ccc(F)cc1,0,0.12207967,21561 -255346,CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn23)c1,0,0.32839975,8089 -255396,CCC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0,0.17826407,17731 -255469,Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCC(C)CC4)c3c2c1,0,0.14968844,19815 -255519,Cc1cc(Nc2ccc(C(C)C)cc2)n2ncnc2n1,0,0.34898683,7220 -255531,CC1CCc2nn(CC(=O)NCc3ccc(F)cc3)cc2C1,0,0.19238032,16675 -255536,CCOc1ccc(C2CC(c3ccc(F)cc3)Nc3nc(N)nn32)cc1,0,0.28423768,10342 -255537,COc1ccc(-c2nnc(SCC(=O)NC(C)c3ccccc3)o2)cc1,0,0.20236215,15923 -255544,CCN1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1,0,0.13913406,20503 -255582,COc1ccc(NC(=O)NCCCN2CCc3ccccc3C2)cc1,0,0.3122508,8865 -255584,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)ccc21,0,0.29397815,9794 -255589,Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1,0,0.20802908,15521 -255596,CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,0,0.3680744,6520 -255605,CCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1,0,0.23711044,13423 -255607,Brc1ccccc1Cn1c(-c2cncs2)nc2ccccc21,0,0.6099738,1487 -255622,COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(N)=O)cc1,0,0.13507149,20775 -255623,CN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1,0,0.29131916,9930 -255640,NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,0,0.16667485,18543 -255667,CC(C)Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1,0,0.14317572,20233 -255682,CCC(C)NC(=O)CC1Oc2ccc(C)cc2NC1=O,0,0.13524242,20765 -255707,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C(C)=O)cc2)cc1,0,0.19595751,16401 -255730,CCCSc1nnc2nc(C)cc(C)n12,0,0.19141035,16742 -255738,COc1ccc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0,0.25234795,12377 -255741,COc1cc(NC(=O)c2cc(C(C)C)on2)cc(OC)c1OC,0,0.4423099,4273 -255757,Cc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C,0,0.15436417,19472 -255779,COc1ccc2c(c1)c1nc(SCC(C)C)n(CCO)c(=O)c1n2C,0,0.33610752,7743 -255799,CCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1,0,0.54632497,2329 -255817,Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1,0,0.29423377,9781 -255842,CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1,0,0.18993275,16866 -255843,COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12,0,0.4005836,5426 -255863,CCOC(=O)C1CCN(c2c(N(C)Cc3ccco3)c(=O)c2=O)CC1,0,0.24811971,12696 -255884,CNC(=O)CN1C(=O)CSc2nc(C)cc(C)c21,0,0.22539575,14288 -255886,CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2,0,0.5992115,1628 -255889,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1,0,0.17060892,18261 -255924,COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.19501498,16465 -255925,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,0,0.2273263,14160 -255934,CC(C)N1C(=O)CCC1C(=O)NCCc1ccc(Cl)cc1,0,0.11831085,21771 -255938,Cc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1,0,0.27009273,11202 -255956,COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1,0,0.3775184,6169 -255958,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(F)cc1,0,0.16355155,18772 -255976,O=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.09353005,22866 -255983,COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC,0,0.6617728,1015 -256007,CCOc1ccc(Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1,0,0.30661863,9135 -256019,COc1cccc(Cn2nnc(C(=O)Nc3cc(C)ccc3OC)c2N)c1,0,0.3871788,5865 -256025,CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1,0,0.20002897,16095 -256032,CCOc1ccccc1C1N(c2ccc(OC)cc2)C(=O)C2CCCN21,0,0.3859548,5916 -256033,CC1=C(C(=O)NC2CCCCC2C)C2(CCC(C)CC2)OC1=O,0,0.24069047,13208 -256038,Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1,0,0.40010905,5438 -256042,CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1,0,0.14115572,20367 -256067,O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCc2ccccc21,0,0.5831737,1818 -256120,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(OC)c1,0,0.11275662,22085 -256129,COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1,0,0.41700575,4944 -256164,CCN1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0,0.1782033,17734 -256218,Cc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1,0,0.27120975,11125 -256240,Cc1cc(C(=O)Nc2ccccc2C#N)n(-c2ccccc2)n1,0,0.23803833,13361 -256249,COc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1O,0,0.57500094,1918 -256286,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Cl)cc2)n1,0,0.31398433,8793 -256290,CC1CCCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)C1,0,0.13768119,20597 -256361,O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCCC1,0,0.075020224,23339 -256428,O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCC1,0,0.19284378,16647 -256453,COc1ccc(NC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1,0,0.40663964,5248 -256463,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NCC1CCCO1,0,0.123893864,21461 -256466,O=C(CSCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16922273,18375 -256472,CC1=C(C(=O)OC(C)C)C(c2cccs2)n2ncnc2N1,0,0.24501054,12909 -256499,Cc1ccc(N2CCN(c3cc(C)nc4nc(C)nn34)CC2)c(C)c1,0,0.47947434,3420 -256537,COc1cc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc(OC)c1OC,0,0.5393157,2452 -256557,CC(C)N(CCc1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.19028589,16838 -256594,CCOCCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.15557036,19382 -256615,Nc1nc2n(n1)C(c1c(F)cccc1Cl)CC(c1ccc(F)cc1)N2,0,0.3747623,6278 -256644,CCN1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1,0,0.55984443,2119 -256648,CCCNC(=O)NCCc1c(C)[nH]c2ccccc12,0,0.34177092,7512 -256658,CC(C)CN(CC(C)C)c1nnc(N)s1,0,0.15715575,19249 -256664,O=C(Nc1nccs1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.13985473,20448 -256678,CC1=C(C(=O)N(C)CCC#N)C2(CCCCC2)OC1=O,0,0.1806614,17546 -256689,Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1,0,0.37480232,6276 -256694,CCOc1ccc(NC(=O)N(C2CCCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.13185899,21006 -256704,COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C)o1,0,0.40884516,5191 -256710,COc1cc(-c2nc3cnccn3c2Nc2ccccc2)ccc1O,0,0.6740014,896 -256724,CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1,0,0.15185614,19657 -256748,CCc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,0,0.124269195,21436 -256753,O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCCC1,0,0.334709,7806 -256760,CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1,0,0.4421227,4280 -256776,COc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1,0,0.40723073,5228 -256803,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1,0,0.1319326,20995 -256829,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)c(F)c1,0,0.3697693,6464 -256837,CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.25491843,12185 -256910,COc1ccc(OC)c(CCNC(=O)CC2Oc3ccccc3NC2=O)c1,0,0.24284986,13057 -256917,COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1,0,0.58593726,1784 -256924,Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1,0,0.5549467,2183 -256963,N#Cc1nc(COc2ccccc2)oc1N1CCCCC1,0,0.23590149,13518 -256967,N#Cc1nc(-c2ccc(F)cc2)oc1NCc1cccc2c1OCO2,0,0.36367118,6668 -256977,CCOC(=O)c1c(C)oc2cc(Br)c(O)c(Br)c12,0,0.61034256,1483 -256987,Cc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1,0,0.23651756,13466 -256989,CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12,0,0.32877174,8072 -256993,Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(F)cc1)N2,0,0.21362622,15149 -257042,C=CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.29990205,9484 -257049,CCCN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1,0,0.04047704,23619 -257106,O=C(NCc1ccccc1)c1cc(-c2cccc(O)c2)on1,1,0.23436987,13641 -257126,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)CC1,0,0.17064495,18258 -257128,Cc1ccc(CC2C(=O)N(c3ncccn3)C(=O)C2C)cc1,0,0.21234411,15231 -257133,Cc1ccccc1OCC(O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20874813,15476 -257141,COc1cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OC,0,0.4788729,3432 -257183,CCCSc1nnc2[nH]c(=O)cc(N)n12,0,0.18269901,17373 -257198,C#CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21,0,0.37604287,6220 -257281,CCOc1ccccc1Nc1nc2ccccc2n2cnnc12,0,0.34987918,7165 -257302,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCCC1,0,0.094951,22822 -257329,COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(OC)c1,0,0.21673019,14917 -257340,COc1cccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)c1,0,0.4076643,5221 -257354,O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2,0,0.2152041,15042 -257358,COc1ccc(OC)c(NC(=O)c2nnn(CCc3ccccc3)c2N)c1,0,0.40833047,5200 -257374,CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1,0,0.11822089,21779 -257392,Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1,0,0.13697694,20641 -257415,CCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N,0,0.40804803,5209 -257435,CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F,0,0.06384644,23485 -257437,Cc1cc(Nc2cccc(Cl)c2C)n2ncnc2n1,0,0.38917038,5800 -257443,C=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1,0,0.22788431,14112 -257446,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccc2)c(C)o1,0,0.29676598,9666 -257454,CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,0,0.1732631,18098 -257483,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)CC2C)c1,0,0.31488758,8735 -257485,CC(c1cccnc1)N(C(=O)Nc1ccccc1)C1CCCCC1,0,0.15674485,19278 -257495,COc1cccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)c1,0,0.33181527,7943 -257502,COc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0,0.5177099,2799 -257505,COc1ccc(OC)c(NC(=O)C2CCCN2C(=O)C2CCC(C)CC2)c1,0,0.15618193,19332 -257521,CCOc1ccc(N2C(=O)c3ccccc3C2O)cc1,0,0.48429766,3339 -257526,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1c1ccccn1,0,0.62506664,1333 -257539,CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0,0.29639155,9684 -257559,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)o1,0,0.2968615,9660 -257567,O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCc2ccccc2C1,0,0.38951045,5791 -257616,Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1,0,0.30548298,9197 -257620,CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,0,0.24115698,13173 -257621,CCOc1ccc(Oc2nc(NCC(C)C)nc(OC)n2)nn1,0,0.25468227,12207 -257686,CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1,0,0.058923993,23539 -257690,CCCCN(C)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.16736118,18500 -257706,CCOC(=O)CCSCC(=O)Nc1nnc(C)s1,0,0.082463175,23187 -257714,CCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11862531,21754 -257715,CCS(=O)(=O)NCc1csc(-c2ccccc2)n1,0,0.14328548,20224 -257723,CCCC(=O)NCCc1nc2ccccc2n1CCC,0,0.15051696,19759 -257735,CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1,0,0.23869154,13323 -257739,COc1cc(OC)cc(C(=O)OCn2nnc3ccccc3c2=O)c1,0,0.30646953,9148 -257751,CS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,0,0.42096582,4843 -257758,CCOCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.1888089,16939 -257769,CCOC(=O)c1[nH]c2ccccc2c1NC(C)=O,0,0.20232585,15928 -257777,CC1CC(C)CN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1,0,0.037771232,23625 -257781,COc1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1OC,0,0.101964705,22572 -257800,Cc1cc2cc(CNC(=O)c3ccco3)ccc2n1C,0,0.2025593,15905 -257828,Cc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,0,0.6493318,1117 -257854,CC(C)c1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1,0,0.2881122,10107 -257869,CC(=O)C1C(c2ccccc2Cl)NC(=O)NC1(O)C(F)(F)F,0,0.27051353,11172 -257897,Cn1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc(=O)n(C)c1=O,0,0.16592969,18602 -257902,Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12,0,0.18993047,16867 -257949,CCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,1,0.5433266,2376 -257954,CCOC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1,0,0.11149072,22162 -257961,COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC,0,0.24455802,12946 -257963,O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.3084288,9043 -257970,O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccco1,0,0.5294676,2611 -257975,O=C1CC(c2nc3ccccc3[nH]2)CN1Cc1ccccc1,0,0.30669624,9131 -257988,CCSc1nnc(NC(=O)c2ccco2)s1,0,0.17088363,18239 -258021,C=CCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.30118617,9432 -258078,COc1ccc(OC)c2c1sc(=NC(=O)C(C)(C)C)n2C,0,0.47137314,3575 -258109,CCCC(=O)NCCCc1nc2ccccc2n1C(C)C,0,0.16998689,18318 -258114,COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1,0,0.5332064,2550 -258132,CCCOC(=O)CC1C(=O)NCCN1Cc1ccccc1C,0,0.11573477,21910 -258145,COc1ccc(OC)c2sc(NC(=O)C3COc4ccccc4O3)nc12,0,0.60909194,1499 -258165,Oc1c(C(c2cccs2)N2CCN(c3ccc(F)cc3)CC2)sc2ncnn12,0,0.3197974,8499 -258205,CCCNc1ncnc2nc[nH]c12,0,0.29122123,9938 -258220,CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1423182,20288 -258233,COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.14892367,19867 -258253,CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1,0,0.19528224,16445 -258258,CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1,0,0.50756526,2963 -258354,COC(=O)C1Sc2[nH]c(=O)sc2C(c2ccc(Cl)cc2)C1C(=O)OC,0,0.28769863,10126 -258356,Cc1cc(NC(=O)CSc2cn(C)c3ccccc23)no1,0,0.20260012,15904 -258393,O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccs1,0,0.5944336,1687 -258398,COC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,0,0.28354678,10390 -258409,COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc32)cc1,0,0.120113805,21671 -258417,COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1,0,0.43022385,4615 -258425,COc1ccccc1CNC(=O)CCn1c(=O)oc2ccccc21,0,0.13629438,20687 -258447,CCOc1ccc(CN2CCNC(=O)C2CC(=O)OC)cc1,0,0.16186748,18906 -258480,CCCCC(=O)NCCc1cc2c(C)ccc(C)c2[nH]c1=O,0,0.18094076,17525 -258485,CC(C)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16103922,18960 -258520,Cc1csc2ncc(C(=O)N3CCc4ccccc43)c(=O)n12,0,0.3715019,6403 -258524,O=C(O)c1cc2ccccc2oc1=O,0,0.11277138,22084 -258555,Cc1cc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)no1,0,0.10405265,22484 -258585,Cc1cccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.06369215,23488 -258600,COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1C,0,0.15015043,19787 -258623,O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1,0,0.2525338,12365 -258629,CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.11241617,22108 -258653,CC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.19040419,16827 -258660,COc1ccccc1Nc1nc2ccccc2n1C,0,0.49441636,3176 -258666,CCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C,0,0.120242245,21662 -258673,O=C(NCCSc1c[nH]c2ccccc12)c1ccco1,0,0.20641708,15648 -258674,O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.32369936,8317 -258711,COCCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,0,0.0823312,23191 -258716,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1c(C)cccc1C,0,0.11058646,22197 -258725,CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C,0,0.36644515,6576 -258731,COCCN(CCOC)c1ncnc2c1cnn2-c1ccccc1,0,0.38216147,6028 -258733,CCN1C(=O)c2cccc3c(N)ccc1c23,0,0.5126784,2884 -258744,Cc1onc(-c2ccccc2Cl)c1C(=O)OCn1nnc2ccccc2c1=O,0,0.44994268,4085 -258746,CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.10066981,22615 -258751,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)s1,0,0.27386385,10940 -258765,CN=C1SC(CC(=O)Nc2ccccc2F)C(=O)N1C,0,0.16657825,18550 -258766,CCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.2402061,13245 -258770,CCN(CC)CCNC(=O)c1sc2nc(-c3ccccc3)cn2c1C,0,0.3793131,6108 -258772,CCN(CC)CCCNc1nc2ccccc2[nH]1,0,0.35111183,7124 -258778,COc1ccccc1CNc1ncnc2nc[nH]c12,0,0.42070314,4852 -258781,CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.14293955,20248 -258798,Clc1ccccc1CNc1ncnc2nc[nH]c12,0,0.42334318,4783 -258828,COc1ccc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1,0,0.3245221,8277 -258836,Oc1c(C(c2cccs2)N2CCN(c3ccccc3)CC2)sc2ncnn12,0,0.3117178,8887 -258864,CCOC(=O)c1csc(NC(=O)C(C)(C)C)n1,0,0.17697152,17827 -258876,CCn1cc(S(=O)(=O)CC(=O)Nc2cc(C)ccc2C)c2ccccc21,0,0.3310115,7974 -258903,CCOC(=O)c1csc(NC(=O)C2CCCCC2)n1,0,0.16209683,18886 -258906,CN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1,0,0.22340582,14425 -258922,CCOc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,0,0.2853757,10258 -258931,CCN1CCN(CC(=O)Nc2cccc(C)c2C)C(=O)C1=O,0,0.16043636,18994 -258952,CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1,0,0.3081339,9056 -258955,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(C)c21,0,0.38650227,5892 -258998,Nc1cc(N)cc(-c2nc3ccccc3o2)c1,0,0.5632589,2068 -258999,CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1,0,0.10476631,22452 -259007,CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,0,0.22570437,14263 -259015,COC(=O)c1ccc(CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)o1,0,0.20910253,15450 -259040,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,0,0.22409856,14371 -259081,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,0,0.090621114,22952 -259085,CCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.0846549,23121 -259091,Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)no1,0,0.23357272,13698 -259104,CN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1,0,0.19832097,16220 -259107,CCOc1ccccc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.13796632,20578 -259130,CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1)C(=O)OC,0,0.17419304,18039 -259145,Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22079007,14591 -259156,COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)c(OC)c1,0,0.63158286,1275 -259169,CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1,0,0.14750515,19965 -259170,COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1,0,0.20036638,16076 -259176,Cc1csc2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12,0,0.27929232,10633 -259189,Cc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1,0,0.283357,10396 -259190,Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O,0,0.19086927,16784 -259195,CCOC(=O)N1CCN(C(c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1,0,0.37707174,6180 -259198,OCCOCCNc1ncnc2nc[nH]c12,0,0.21525049,15037 -259248,CCCC(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O,0,0.20705692,15595 -259255,COc1cc(C(=O)NCc2cn3cccc(C)c3n2)cc(OC)c1OC,0,0.4367271,4430 -259260,CCn1c(C(C)NC(C)=O)nc2ccccc21,0,0.24645545,12818 -259271,Cc1c(NC(=O)c2ccco2)cccc1-c1nc2cccnc2s1,0,0.63736475,1224 -259294,CCOc1cc(C2CC(=O)NC(SCC)=C2C#N)ccc1O,0,0.29380673,9808 -259317,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1,0,0.23361392,13696 -259328,Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SC(C)C)c1,0,0.19648314,16348 -259330,C=CCn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21,0,0.21784559,14843 -259354,C#CCSc1nnc(-c2c[nH]c3ccccc23)n1C,0,0.26399958,11595 -259365,COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1,0,0.13080247,21066 -259366,CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1,0,0.28359535,10384 -259369,CC(=O)NCc1nc2ccccc2n1C(C)C,0,0.24742751,12743 -259382,CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1,0,0.3946407,5624 -259395,COc1cc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC,0,0.5488755,2273 -259411,NC(=O)c1ccsc1NC(=O)c1cccs1,0,0.20681201,15611 -259419,COc1ccc(CNC(=O)c2cnc3n(c2=O)CCS3)cc1,0,0.15174854,19667 -259422,Cc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1,0,0.36499682,6620 -259433,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,0,0.6549749,1071 -259439,COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1,0,0.3710881,6417 -259448,CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1,0,0.07629552,23321 -259504,CCC(=O)NCc1nc2ccccc2n1C(C)C,0,0.25318208,12324 -259507,Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C,0,0.2728675,11001 -259508,COc1ccccc1C(=O)OCn1nnc2ccccc2c1=O,0,0.23471951,13627 -259511,CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.2058627,15678 -259525,COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SC(C)C3)cc1,0,0.16693234,18526 -259537,Cc1nc2sc(C(c3ccco3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1,0,0.45062482,4070 -259538,COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1,0,0.3729607,6344 -259539,COc1cc(OC)cc(C(=O)NCCn2ccc3ccccc32)c1,0,0.4000296,5442 -259554,COC(=O)c1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,0,0.08281769,23178 -259565,CCOc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.3979553,5505 -259571,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cc(C(F)(F)F)ccc1Cl,0,0.22640997,14221 -259580,Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C,0,0.7096083,651 -259587,OCCN(Cc1ccccc1)Cc1ccc(F)c(F)c1,0,0.301406,9419 -259588,CCOC(OCC)P(=O)(c1ccccc1)c1ccccc1,0,0.39646292,5559 -259605,COC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1,0,0.62056077,1377 -259634,COc1cc(-c2nc(-c3ccccn3)no2)cc(OC)c1OC,0,0.4681285,3646 -259635,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccco1,0,0.24102013,13182 -259642,O=C(Nc1ccncc1)c1cc2ccccc2o1,0,0.31529728,8712 -259647,CC(=O)NC(CC(C)C)C(=O)NC(=O)NCc1ccccc1,0,0.14452262,20147 -259648,O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)o1,0,0.3224339,8371 -259655,Cc1ccc(C)c(C(=O)CC2(O)C(=O)N(C)c3ccccc32)c1,0,0.39408126,5646 -259660,CCCCSc1nc(C)c(C(C)=O)cc1C#N,0,0.27731252,10745 -259680,O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)F,0,0.21699235,14896 -259683,CCCCC1CCC(c2nc(-c3cccnc3)no2)CC1,0,0.14401805,20181 -259686,COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1OC,0,0.16153388,18928 -259689,CC(=O)Nc1nc(-c2ccc(Cl)cc2)nc(C)c1C(C)=O,0,0.264009,11594 -259697,Cc1cccc(C(=O)N2CCN(C(=O)c3cccc(C)c3)C(C)C2)c1,0,0.28719065,10156 -259699,C=CCNc1nc(-c2sc(NC(C)=O)nc2C)cs1,0,0.31566647,8691 -259703,CC(C)CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1,0,0.30263907,9350 -259714,COCCCNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O,0,0.15249784,19606 -259736,COc1ccc(CC2CCOC2=O)cc1,0,0.20134069,15995 -259767,COC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1,0,0.23607256,13507 -259778,CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O,0,0.19853762,16201 -259795,COc1ccccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.562921,2075 -259799,CCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C,0,0.35313603,7048 -259824,COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12,0,0.3910189,5734 -259830,Cn1c(O)c(C=NCc2ccco2)c(=O)n(C)c1=O,0,0.11879951,21744 -259831,C=CCNC(=O)c1c(Cl)cccc1Cl,0,0.263284,11651 -259843,CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)c1,0,0.31251746,8849 -259846,OC12Oc3ccccc3C=C1N1CCC2CC1,0,0.15166605,19671 -259856,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC,0,0.3544527,6999 -259869,Cc1[nH]c2ccccc2c1CCC(N)=O,0,0.2388527,13313 -259890,COC(=O)Nc1ccc(NC(C)=O)cc1,0,0.24419832,12970 -259901,CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O,0,0.23084098,13891 -259905,Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N(C)C)cc1,0,0.39735413,5521 -259907,CC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1,0,0.16250521,18848 -259908,Cn1cnnc1SCc1ccc(C#N)cc1Cl,0,0.09252806,22896 -259920,Cc1ccc(N2C(=O)C(Cl)=C(NCCO)C2=O)c(C)c1,0,0.421584,4824 -259959,COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC,0,0.36248004,6711 -259979,Cc1cc(N)n2nc(-c3ccccc3)cc2n1,0,0.40671816,5243 -260008,CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1,0,0.18195182,17443 -260033,O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1,0,0.14911662,19856 -260034,CC1CN=C(Nc2ccccc2)S1,0,0.24310386,13043 -260076,OC(CNC1CCCCC1)c1ccccc1,0,0.28919092,10038 -260080,Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.17477371,17995 -260087,CCCC(C)C(=O)NC1CCSC1=O,0,0.1946052,16499 -260093,O=C(c1cccnc1)N1CCc2ccccc2C1,0,0.2377026,13384 -260116,O=C(NCc1ccccn1)Nc1cccc(Cl)c1,0,0.23634507,13481 -260117,N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1,0,0.30575418,9186 -260124,CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)c2ccccc12,0,0.3070793,9108 -260130,Nc1ccc(O)c(-c2nc3ccccc3s2)c1,0,0.6515496,1093 -260166,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1,0,0.156424,19313 -260177,Clc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1,0,0.4158801,4984 -260189,Brc1ccccc1OCCCN1CCOCC1,0,0.18761279,17024 -260215,COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(C)cc2)cc1OC,0,0.25460854,12211 -260246,CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21,0,0.33927986,7615 -260258,COc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1,0,0.2757785,10826 -260267,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1,0,0.20662884,15630 -260290,CC(C)OC(=O)c1ccc(OC(=O)c2cccnc2)cc1,0,0.18820344,16982 -260311,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1OC,0,0.0988772,22683 -260327,Cc1ccc(OCCCN(C)C)c(Br)c1,0,0.23509581,13596 -260328,COc1ccccc1NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.30819976,9053 -260331,CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21,0,0.5221384,2729 -260346,CCN(CC)CC(O)COc1ccccc1C(=O)CCc1ccccc1,0,0.33766252,7678 -260349,CCCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0,0.15386613,19520 -260350,Cc1cc(C(N)=O)c2cc(Br)ccc2n1,0,0.5076507,2958 -260356,CC(=O)NCCOC(=O)Nc1cccnc1,0,0.18274519,17370 -260357,CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccn3)c2)CC1,0,0.11235823,22117 -260363,CN(C)CCNC(=O)NC1CCCCC1,0,0.13772601,20593 -260371,CCOC(=O)c1csc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n1,1,0.35578918,6943 -260375,CN(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1,0,0.29694125,9653 -260380,CCC(=O)Nc1nc(C)nc(C)c1C(C)=O,0,0.2924435,9865 -260394,COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C,0,0.37912494,6116 -260399,Clc1cc(Br)ccc1OCCOCCN1CCOCC1,0,0.23135962,13851 -260404,O=C(COc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,0,0.21642813,14955 -260408,COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC,0,0.1710079,18227 -260415,Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1,0,0.7415855,513 -260436,N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.37425926,6296 -260450,CCN(CC)CCn1c(=N)n(CCO)c2ccccc21,0,0.3297911,8025 -260453,N#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1,0,0.28091857,10543 -260459,COc1cccc(OCCCN2CCCCC2)c1,0,0.2796844,10611 -260461,O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09893642,22680 -260465,CCOC(=O)c1sc2ncn(C(CC)C(=O)OC)c(=O)c2c1C,0,0.23497404,13612 -260467,CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOC,0,0.24284409,13059 -260484,O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1,0,0.25685024,12070 -260488,Cc1[nH]c2ccc(-c3n[nH]c(=S)n3C)cc2c1C,0,0.42819482,4664 -260499,CC(C)(C)C(=O)/C=C(\N)c1ccncc1,0,0.4608919,3820 -260502,COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Br)c1,0,0.13185778,21007 -260505,CC/C(=C\C(=O)c1ccncc1)Nc1ccc(O)cc1,0,0.26460585,11554 -260545,COCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O,0,0.18612067,17140 -260563,COC(=O)c1ccccc1NC(=O)COc1ccccc1,0,0.16186945,18904 -260623,Cc1cc(=O)oc2cc(OC(C)C)ccc12,0,0.37570488,6238 -260624,O=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2,0,0.23791201,13369 -260626,COc1ccc(Cl)cc1NC(=O)c1ccoc1C,0,0.40920663,5180 -260627,C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21,0,0.49074543,3245 -260649,CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3,0,0.5841426,1809 -260650,COc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1,0,0.44524905,4195 -260667,COc1ccc(CN(C)C2CCCCC2)cc1,0,0.31560805,8695 -260687,CCC1CCCCN1Cc1ccc(OC)c(OC)c1,0,0.24400254,12983 -260688,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1,0,0.4948611,3163 -260693,Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1,0,0.29923218,9528 -260697,CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2,0,0.52024764,2749 -260731,CC(CN1CCCC(C(N)=O)C1)c1ccccc1,0,0.18111275,17509 -260767,COc1ccccc1OCCCCNC(C)(C)C,0,0.24746084,12737 -260793,COc1cccc(C2=N/C(=C\N(C)C)C(=O)O2)c1,0,0.3939339,5649 -260794,CCCCOc1ccc(C(=O)NCCCC(=O)N2CCCCC2)cc1,0,0.15423845,19481 -260808,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCCO,0,0.09096453,22943 -260810,CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC,0,0.29632545,9689 -260817,Cc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1C,0,0.39781153,5512 -260821,Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,0,0.22239293,14477 -260826,O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO,0,0.2515575,12436 -260863,O=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccc(Cl)cc1,0,0.37201414,6383 -260866,CCN(CC)c1ccc(C(=O)Nc2cccc(F)c2)cc1,1,0.59101564,1726 -260878,COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,0,0.42784536,4674 -260883,CCC(=O)Nc1c(C)cc(C)cc1Cl,0,0.32836074,8095 -260901,CCOC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,0,0.3336087,7857 -260916,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3F)CC2)n(C)c1=O,0,0.065433435,23466 -260920,CCCCNC(=O)C1COc2ccccc2O1,0,0.19770114,16253 -260921,Cc1onc(-c2ccccc2)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.315756,8689 -260928,O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccco1,0,0.43978304,4340 -260943,O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cs1,0,0.16786416,18463 -260977,CCCCOc1ccc(/C(N)=N/O)cc1,0,0.3784194,6131 -260987,O=C(Nc1cccc(O)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1,0,0.19227572,16682 -260990,COC(=O)c1ccc(/C=N/n2cnnc2)cc1,0,0.204775,15751 -260996,O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCC2,0,0.1861391,17137 -261004,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1,0,0.15359694,19536 -261011,CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,0,0.28091425,10544 -261038,C=CCNC(=O)CCCc1ccccc1,0,0.17792797,17753 -261042,NC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1,0,0.101192616,22599 -261047,COc1ccc(C(=O)Nc2nccs2)cc1OC,0,0.33357713,7862 -261072,Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)cc1,0,0.10379967,22497 -261073,COc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2(C)C,0,0.1962973,16365 -261089,COc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.15206389,19640 -261094,Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccccc1,0,0.58999836,1746 -261110,CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)CC)cc(Br)c1O,0,0.29176548,9908 -261122,Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.24460965,12939 -261132,COc1cc(O)c(NC(C)=O)c2nonc12,0,0.48937318,3276 -261139,COc1ccc2noc3c2c1C(=O)c1ccccc1-3,0,0.7329646,555 -261151,COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1,0,0.07219284,23393 -261173,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1F,0,0.11196443,22142 -261176,CCCCCC1NC(=O)NC1CCCCCC(=O)O,0,0.10024473,22627 -261204,O=C(NCS(=O)(=O)c1ccccc1)c1ccccc1,0,0.36965337,6471 -261207,C/C(=C\C(=O)c1ccccc1)Nc1cccc(O)c1,0,0.3677793,6529 -261221,CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1,1,0.4995075,3084 -261226,CCc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1,0,0.24614483,12834 -261251,CCOc1ccc(N=CC2=C(O)CC(C)(C)CC2=O)cc1,0,0.15747362,19221 -261254,CC(=O)Nc1ccc(-c2cc(NC(C)=O)n(-c3ccccc3)n2)cc1,0,0.36801726,6524 -261261,COc1ccc(C(=O)N2CCN=C2c2ccccc2)cc1OC,0,0.41450766,5029 -261274,CC(=O)Nc1ccc(C(=O)OCCC(C)C)cc1,0,0.18354781,17318 -261296,COCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1,0,0.24209511,13107 -261334,CCOc1ccc(N2C(=O)CC(SC(=NC)Nc3cccc(F)c3)C2=O)cc1,0,0.28909287,10046 -261336,COC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)c(C(=O)OC)c1C,0,0.21448264,15096 -261370,O=C(O)c1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2=O,0,0.15947358,19053 -261384,COC(=O)c1cn(C(=O)c2ccc(Br)o2)c2ccccc12,0,0.2584678,11962 -261388,N#CCCn1nnc(-c2ccccc2F)n1,0,0.20985794,15407 -261394,CCOc1nonc1C(=N)/C(C(C)=O)=C(\C)O,0,0.19370908,16570 -261415,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccccc1,0,0.18697226,17074 -261483,COc1cccc(CNCc2ccccn2)c1OC,0,0.31156784,8893 -261494,C=C(Br)Cn1c(CCC)nc2ccccc21,0,0.23845984,13334 -261497,CCOC(=O)C1CCN(C(=O)c2ccccc2NC(C)=O)CC1,0,0.15426181,19478 -261499,CCN1CCN(Cc2ccc(C)cc2C)CC1,0,0.199492,16125 -261500,COc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1,0,0.14963457,19818 -261514,O=C(O)CCCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.19560455,16422 -261529,CCOP(=S)(OCC)SCOC(=O)NCC(=O)OC,0,0.25005457,12560 -261532,CCOC(=O)Nc1ccc2c(c1)N(C(=O)N(CC)CC)c1ccccc1CC2,0,0.22025011,14643 -261554,CC(=O)N(C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.18492408,17221 -261556,COc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1,0,0.19752549,16279 -261561,COc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC,0,0.32797486,8110 -261568,COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCCSC)c1OC,0,0.28171295,10486 -261571,CCOC(=O)c1nnc2cc(-c3ccccc3)nn2c1C,0,0.2803323,10573 -261599,COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O,0,0.19304489,16634 -261630,CCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,0,0.3339434,7844 -261636,CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.22372285,14399 -261647,CN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,0,0.29235384,9870 -261648,CCOC(=O)N1CCN(c2ccc(C(=O)CC)cc2F)CC1,0,0.20518473,15724 -261666,CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cc(OC)ccc1OC,0,0.62115014,1371 -261670,CCc1cccc(OCCCCNCCOC)c1,0,0.25383687,12274 -261673,COCCN1C=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C(=O)OC)=C1,0,0.7210634,597 -261681,CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1,0,0.2790017,10643 -261688,COc1ccc(C(=O)n2nc(C)cc2C)cc1Br,0,0.27381894,10942 -261710,CCOc1ccc(N2CC(C(=O)NCCC3=CCCCC3)CC2=O)cc1,0,0.11185264,22147 -261711,COc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1,0,0.551164,2239 -261721,CC(C)(NO)/C(=N/O)c1ccc(Br)cc1,0,0.40273988,5355 -261743,COc1ccccc1N1CCN(C(=O)N2CCOCC2)CC1,0,0.21166937,15275 -261759,CCCCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1,0,0.49782583,3113 -261762,COc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c(OC)c1,1,0.24979007,12581 -261782,CCC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.23491298,13613 -261785,COc1ccccc1C1(CC(=O)O)CCOC(C)(C)C1,0,0.16956683,18347 -261822,CCOc1ccc(/C=N/n2cnnc2)cc1,0,0.18226178,17414 -261825,O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.23021726,13936 -261832,CC(N=Cc1c(O)[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.32787985,8113 -261838,COc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.11884375,21739 -261839,c1ccc(-c2noc(-c3cccnc3)n2)cc1,0,0.15929106,19069 -261855,O=C(NCc1cccnc1)c1cccc(F)c1,0,0.13216543,20973 -261866,COc1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)cc1OC,0,0.14420323,20171 -261880,CCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21,0,0.26825568,11305 -261900,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1,0,0.13523614,20766 -261933,O=C(CCc1ccccc1)NCc1ccccn1,0,0.17441769,18021 -261934,CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1,0,0.22075993,14593 -261942,CCN(CC)C(=O)Oc1ccccc1NC(C)=O,0,0.18962523,16884 -261953,CCCCP(=O)(CCCC)Cc1ccccc1O,0,0.29276037,9853 -261972,CC(C)(C)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)no1,0,0.29875636,9555 -261976,O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccccc1,0,0.28227574,10449 -261983,Cc1cccc(OCCCc2c(C)n[nH]c2C)c1,0,0.32173148,8406 -261984,CN(C)C(=O)COc1ccc2ccc(=O)oc2c1,0,0.17461567,18006 -261991,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(Cl)cc2)NC(=O)N1,0,0.3253284,8247 -261993,CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.23511697,13593 -262001,CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O,0,0.23578055,13531 -262011,COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC,0,0.20917177,15445 -262026,Cc1sc2ncnc(NCc3ccco3)c2c1C,0,0.56194746,2086 -262029,COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccco1,0,0.3296573,8031 -262030,CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.31320417,8820 -262031,Cc1cc(C)c(C)c(OCCOCCN2CCOCC2)c1,0,0.24735023,12749 -262045,CC(=O)Nc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0,0.3159303,8680 -262051,Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O,0,0.31757593,8599 -262076,CCN(CC)C(=O)C1CCCN(Cc2cccc(F)c2)C1,0,0.14085609,20384 -262106,CCCCOC(=O)c1cc(=O)[nH]c2ccccc12,0,0.20780036,15539 -262107,Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C,0,0.3061811,9156 -262118,COc1ccc(OC)c(CN2CCN(c3ccccc3OC)CC2)c1,0,0.40161568,5394 -262123,Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O,0,0.4087239,5194 -262136,CCCCP(=O)(O)c1ccccc1,0,0.2858251,10232 -262138,O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCOCC1,0,0.24911095,12626 -262149,O=C(O)c1cccc(CN2C(=O)CSC2=O)c1,0,0.08358583,23156 -262152,O=C(O)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,0,0.112279885,22124 -262154,CN(C)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.19345158,16595 -262162,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC,0,0.34534973,7364 -262170,CCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC,0,0.08040088,23230 -262180,O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.18465176,17249 -262184,O=C(COc1ccc(Br)cc1)N1CCCCCC1,0,0.15181686,19660 -262189,CCN(CC)C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC,0,0.16792281,18460 -262192,CC(C(=O)NCc1ccccn1)N1C(=O)c2ccccc2C1=O,0,0.12703536,21279 -262203,O=C(CC(C(=O)O)C1CCCO1)NCc1ccccc1,0,0.15120888,19710 -262212,C=CCc1cccc2cc(C(=O)OCC)c(=O)oc12,0,0.36695847,6551 -262235,O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1nccs1,0,0.1989992,16157 -262253,CCOc1ccc(C(=O)Nc2cc(C)on2)cc1,0,0.2825576,10430 -262265,COc1ccccc1N(CC(=O)NCc1cccnc1)S(C)(=O)=O,0,0.19035386,16834 -262284,CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,0,0.3070793,9109 -262332,COc1ccc(OC)c(C(C)NC=O)c1,0,0.2932307,9831 -262355,CCc1c(C)nc2cc(-c3cccs3)[nH]n2c1=O,0,0.4061963,5266 -262363,COc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1,0,0.27743602,10736 -262370,Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1,0,0.50759095,2961 -262378,Cc1cc(Cl)ccc1OCC(=O)NCCC(=O)O,0,0.07969558,23241 -262399,Cc1ccccc1OCCCCCn1ccnc1,0,0.31413016,8779 -262421,CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)cc2OC)C(C#N)=C(N)O1,0,0.56562775,2036 -262438,Cc1ccc(F)c(NC(=O)C2CCCCC2C(=O)O)c1,0,0.20044288,16069 -262445,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,0,0.25419655,12252 -262450,CCOc1ccc(Cl)cc1/C=N/O,0,0.56418097,2061 -262461,Cn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.10102549,22604 -262466,O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Br)o1,0,0.26534802,11504 -262471,COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(C)c3)CC2)cc1OC,0,0.25982502,11870 -262474,COc1ccc(C(=O)/C=C/Nc2cc(C)on2)cc1,0,0.60092247,1599 -262489,C/C(=C1\SC(N2CCOCC2)=NC1=O)c1ccccc1,0,0.18841974,16965 -262525,CC1(C)SCC(C(=O)O)N1C=O,0,0.36103982,6762 -262538,CCN(CC)C(=O)C(C)N(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,0,0.22484045,14320 -262541,Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1,0,0.60496855,1557 -262542,Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4,0,0.5934642,1699 -262545,O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,0,0.22434872,14352 -262547,CCC(=O)Nc1cccc(Br)c1,0,0.24763085,12725 -262553,CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O,0,0.45756447,3892 -262591,COc1ccc(-c2csc(NCc3ccco3)n2)cc1C,0,0.5256022,2676 -262592,COc1nc(OC)nc(N(C)CCO)n1,0,0.26371682,11620 -262596,COc1ccc(C)cc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O,0,0.27756965,10731 -262599,CN(Cc1ccc(O)cc1)C1CCCCC1,0,0.28408086,10351 -262613,CCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.22243634,14473 -262614,COC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.21842103,14784 -262625,CN1C(=O)/C(=C2/C=CC=CN2C)OC1=S,0,0.35835326,6851 -262637,COc1ccc(-c2nnc(-c3cccnc3)o2)cc1OC,0,0.36731288,6545 -262648,CCCc1cc(=O)oc2cc3occ(C)c3cc12,0,0.5473235,2309 -262671,CC(C)CC12CN3CCN(CC(C3)C1O)C2,0,0.22539808,14287 -262676,COc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O,0,0.43514046,4470 -262687,CCOC(=O)NC(Nc1nnc(SCC)s1)(C(F)(F)F)C(F)(F)F,0,0.1935905,16581 -262696,COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O,0,0.25709084,12058 -262716,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCO2,0,0.25681663,12074 -262743,CC(C)n1c(CCCO)nc2ccccc21,0,0.25634688,12100 -262756,CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1,0,0.5149835,2847 -262762,CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1,0,0.34386858,7416 -262764,CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.19034936,16835 -262795,Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O,0,0.43808687,4390 -262808,Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl,0,0.31828567,8560 -262822,CCCC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.30437005,9260 -262829,CCN=C(NCC)SC1CC(=O)N(c2ccccc2)C1=O,0,0.17081529,18247 -262830,COc1cccc(NC(=O)c2ccncc2)c1,0,0.24362177,13013 -262849,COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c1,0,0.2290476,14019 -262850,COc1cc(C)c2occ(/C(C)=N\O)c2c1,0,0.43341112,4527 -262859,NC(=O)CSCc1cccc(Br)c1,0,0.13603753,20706 -262888,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1,0,0.09254254,22895 -262890,CN(C)C(=S)c1ccc2ccccc2n1,0,0.41602087,4977 -262907,COc1cccc(OCCCCCN2CCOCC2)c1,0,0.27137914,11108 -262930,Cc1ccc(OCc2nc(-c3ccccc3)no2)c(C)c1,0,0.24100195,13184 -262932,CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C,0,0.21339118,15166 -262955,CCNC(=O)COc1ccc2ccccc2c1,0,0.27259403,11024 -262969,O=C(COc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1,0,0.13496946,20783 -262990,COc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1,0,0.34178054,7511 -263046,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCCO,0,0.11616105,21888 -263053,O=C(O)c1ccccc1C(=O)OCc1ccccc1,0,0.10251464,22554 -263063,COc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC,0,0.5744038,1927 -263092,CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1,0,0.2824676,10435 -263103,CC(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl,0,0.30079278,9445 -263105,CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12,0,0.5551849,2182 -263130,Cc1[nH]nc2c1C(=O)CC(C)(C)C2,0,0.13563457,20736 -263141,CCOc1ccc(OCC)c(S(=O)(=O)NCCCN2CCOCC2)c1,0,0.25205094,12403 -263158,O=C(O)CSCC(=O)c1ccccc1,0,0.083186485,23166 -263159,O=C(c1cccs1)N1CCc2ccccc21,0,0.28929994,10027 -263166,CCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12,0,0.21750677,14865 -263173,Cc1c(N=Cc2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.35469732,6987 -263195,C=C(C)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,0,0.34527436,7369 -263196,CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1,0,0.1378741,20583 -263202,COc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1,0,0.19449852,16507 -263206,CP(=O)(Nc1ccccn1)Oc1ccccc1,0,0.3154038,8706 -263215,CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1,0,0.22523727,14296 -263217,O=C(CSc1ncccn1)NCCc1ccccc1,0,0.171358,18210 -263225,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCOCC1,0,0.15473759,19442 -263233,O=C(Nc1cccc(Cl)c1)NC1CCCCC1,0,0.2559086,12133 -263234,COc1ccc2c(c1OC)C(=O)OC2Nc1ccccn1,0,0.31041214,8945 -263250,CCCc1noc2c1/C(=N\O)CC(CC(C)SCC)C2,0,0.2288401,14037 -263251,Brc1ccc(CSc2ncn[nH]2)cc1,0,0.20040338,16073 -263299,C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,0,0.631429,1281 -263301,COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1,0,0.3123591,8857 -263311,CCOC(=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.24752715,12731 -263339,CN1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1,0,0.32377246,8313 -263350,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)n1,0,0.27065238,11164 -263351,CC(C)CNc1cc(Cl)c(S(=O)(=O)NCC(C)C)cc1C(=O)O,0,0.10948552,22250 -263363,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCOCC1,0,0.103282295,22518 -263374,COCCNC(=O)COc1ccccc1Cl,0,0.19307072,16631 -263377,COc1ccc(C(=O)Nc2cccc(C)c2)cc1,0,0.3104745,8941 -263393,Brc1ccc(OCCn2ccnc2)cc1,0,0.29511705,9742 -263397,Cc1cc(OCC(=O)C(C)(C)C)c2c(C)c(C)c(=O)oc2c1,0,0.38946378,5793 -263428,Fc1cccc(Cl)c1CSc1ncn[nH]1,0,0.1908549,16786 -263430,COc1ccc(OCCCSc2ncccn2)cc1,0,0.2521641,12390 -263433,CC(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1,0,0.12660399,21301 -263456,O=C(CSCc1ccccc1)Nc1nccs1,0,0.14852037,19900 -263484,CC(C)(C)NC(=O)c1cc(NC(=O)c2ccco2)cc(NC(=O)c2ccco2)c1,0,0.2649004,11533 -263509,Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)cc1,1,0.32014224,8485 -263513,CNC(=O)c1cc2cc(OC)ccc2n1CCN(C)C,0,0.2867384,10185 -263520,CN(C)S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.46260443,3776 -263521,Cc1nc(CC(=O)c2c(C)cc(O)cc2O)cs1,0,0.47422406,3525 -263545,CC(=O)OCCN(CCOC(C)=O)c1c(C)[nH]c(=O)[nH]c1=O,0,0.11266429,22089 -263554,CCOC(=O)C(CCCOc1cccc(OC)c1)C(=O)OCC,0,0.22871573,14045 -263562,Cc1cc2nc(-c3ccc(NC(=O)C(C)C)cc3)oc2cc1C,0,0.46591315,3700 -263563,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC,0,0.18454847,17260 -263569,COc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C,0,0.584704,1803 -263570,CC(=O)Cn1c(C(F)(F)F)nc2ccccc21,0,0.21970592,14689 -263573,CCCN(CCC(=O)Nc1ccccc1F)CC1CC1,0,0.19968773,16114 -263575,CCOC(=O)CSc1nnc(-c2cccc(Br)c2)o1,0,0.21320178,15179 -263578,CCOC(=O)C1C(c2cccc(Cl)c2Cl)NC(=O)NC1(O)C(F)(F)F,0,0.3080843,9057 -263593,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCC(=O)O,0,0.17431012,18031 -263601,CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O,0,0.16602683,18591 -263612,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccccc12,0,0.2739195,10938 -263620,COCCNC(=O)C(C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O,0,0.2407741,13202 -263671,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1,0,0.21419027,15118 -263705,CC(=O)N1CCN(Cc2ccc(Br)s2)CC1,0,0.18910031,16922 -263719,Cc1cccc(N2C(=O)CC(N3CCOCC3)C2=O)c1,0,0.104439676,22467 -263748,O=C(COc1ccc(Cl)cc1)NCCCn1ccnc1,0,0.21894176,14752 -263755,COc1ccc(Br)cc1/C=N/n1c(C)nnc1C,0,0.4603122,3836 -263759,COc1c(S(=O)(=O)n2nc(C)cc2C)ccc(Cl)c1Cl,0,0.5173599,2807 -263762,C=CCNC(=O)c1cccc(Br)c1,0,0.21108897,15319 -263763,CCCc1n[nH]c2c1C(=O)CC(C)(C)C2,0,0.13046591,21085 -263765,CCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.18837288,16968 -263772,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)N2C(=O)CSC2=N1,0,0.37241927,6365 -263786,COc1cc(C2CC(=O)C=C(O)C2)cc(OC)c1OC,0,0.55413383,2196 -263789,Cc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1,0,0.27758634,10729 -263800,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1,0,0.27026442,11196 -263810,COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC,0,0.17122531,18214 -263813,Cc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)cnn2-c2ccccc2)cc1,0,0.3684031,6513 -263831,CN(C)P1(N(C)C)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,0,0.16467951,18689 -263871,O=C(Nc1ccc(Br)cc1)c1cnccn1,0,0.28710282,10162 -263883,C=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O,0,0.23633775,13482 -263913,COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O,0,0.6055366,1551 -263922,Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1,0,0.5676875,2011 -263930,CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,0,0.1244273,21428 -263969,Oc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1,0,0.30247897,9364 -263982,CCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1,0,0.19971575,16111 -263986,COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.37352028,6320 -263995,Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1,0,0.5710788,1968 -264002,COc1cc(NC2=CC(=O)CC(C)(C)C2)cc(OC)c1,0,0.3540767,7010 -264005,CCN(CC)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,0,0.20212021,15946 -264039,O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccccc1,0,0.59170675,1719 -264043,Cc1cccc(OCCOCCSc2ncccn2)c1,0,0.2146739,15085 -264052,CC(C)CNC1=CC(=O)CC(c2ccco2)C1,0,0.3536948,7028 -264057,Cc1cc(C)nc(NC(=O)CN2C(=O)c3ccccc3C2=O)n1,0,0.12885386,21169 -264061,Clc1ccccc1OCCN1CCCCC1,0,0.3176616,8597 -264062,CCCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1,0,0.36286473,6693 -264069,Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl,0,0.31609127,8672 -264094,COc1ccc(C(=O)/C=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.4797339,3412 -264099,O=C(O)c1ccccc1C(=O)NCc1ccccc1,0,0.07752821,23296 -264128,CC(=O)Nc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,0,0.3204067,8469 -264147,COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2OC)cc1,0,0.28671694,10186 -264148,CN(C)c1ccc(/C(=N\O)C(F)(F)F)cc1,0,0.3034679,9298 -264161,COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1OC,0,0.50502455,3000 -264169,CCOC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,0,0.2984367,9577 -264170,CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,0,0.3445207,7401 -264247,CC1CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)CC(C)O1,0,0.1935673,16582 -264307,CCOC(=O)c1sc(NC(=O)C(CC)Sc2nccn2C)nc1C,0,0.12891918,21166 -264310,N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCCC2,0,0.4841631,3343 -264321,CCOC(=O)C(C(=O)OCC)=C1OC(=O)c2ccccc21,0,0.19616567,16379 -264326,O=C(CCc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F,0,0.3417362,7513 -264327,CC(NC(=O)Nc1ccccc1)c1ccccc1,0,0.30647907,9146 -264334,CCCCN=C(C)c1c(O)c2ccccc2oc1=O,0,0.3980659,5500 -264335,C=CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2,0,0.2987538,9556 -264347,Cc1cc2ncn(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2cc1C,0,0.5169326,2812 -264353,Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1C,0,0.23816994,13352 -264356,CCCOC(=O)c1cccc(NC(=O)C(C)(C)C)c1,0,0.18221167,17421 -264370,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,0,0.30532143,9208 -264385,COc1ccc(C2CC(=O)C=C(NCC3CCCO3)C2)cc1,0,0.364899,6624 -264389,CCCc1ncc(C(O)c2cccc(OC)c2OC)n1C,0,0.2892868,10028 -264427,Cc1cc(OCCOCCN(C)CCO)cc(C)c1Cl,0,0.28299892,10406 -264432,Cc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1,0,0.39214206,5709 -264473,CC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1,0,0.287329,10147 -264479,COC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.18745065,17044 -264480,CN(C)C(=O)NC1CCCCCCCCCCC1,0,0.30671927,9129 -264489,O=C(O)c1ccc(N2CCCCC2)cc1,0,0.13195015,20990 -264532,COc1ccc(CC(C)N2CCN(Cc3ccccc3)CC2)c(OC)c1,0,0.2609182,11795 -264535,Cc1ccc(C(=O)COC(=O)c2ccc(Br)o2)cc1C,0,0.14660865,20028 -264567,COc1ccc(C(=O)c2cnc(C(C)C)n2C)cc1,0,0.319106,8529 -264572,O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCOCC1,0,0.16329919,18793 -264578,CCOc1cc(CN2CCSCC2)ccc1O,0,0.32606742,8217 -264591,Cc1cccc(N2CCN(c3cccc(C)c3)C2c2cccnc2)c1,0,0.4987105,3096 -264593,Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1,0,0.25054207,12515 -264605,COc1ccccc1N(CC(N)=O)S(=O)(=O)c1ccc(C)cc1,0,0.28991094,9993 -264616,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.32873335,8076 -264622,CCOC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0,0.21193303,15258 -264636,COc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC,0,0.56322604,2069 -264652,COc1ccc(C(=O)/C=C(\N)C(F)(F)F)c(O)c1,0,0.56716776,2020 -264660,CCOC(=O)C(C(=O)Nc1ccccn1)C1CCCCC1,0,0.18717352,17064 -264679,Cc1ccc(C)c(NP(C)(=O)Oc2ccccc2)c1,0,0.420586,4853 -264690,Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2c2ccccc2)cc1,0,0.29323813,9830 -264691,CC(C)=CCCC(C)N(C=O)C(C)CCC=C(C)C,0,0.5537651,2201 -264692,COc1cc(C2NC(=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OC,0,0.37790555,6154 -264710,CCN(CC)CCCCCOc1ccccc1OC,0,0.3812065,6047 -264711,COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.54492664,2353 -264725,Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1,0,0.77382386,378 -264737,COCC(=O)Nc1ccc(C(N)=O)cc1,0,0.1723302,18153 -264757,Cc1nc2sc3c(c2c(=O)[nH]1)CCC3,0,0.45121142,4053 -264767,CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.12233519,21542 -264785,CC(=O)Nc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,0,0.24853724,12667 -264796,Cc1ccccc1N1C(=O)C(Cl)=C(N2CCCCCC2)C1=O,0,0.37396362,6304 -264799,Cc1cccc(NC(=O)COc2ccc(Br)cc2)n1,0,0.28187227,10480 -264829,N#Cc1ccccc1NC1=CC(=O)CCC1,0,0.31042036,8944 -264832,CCOC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,0,0.28860232,10069 -264863,CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2,0,0.22791162,14110 -264870,CCC(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.09686584,22753 -264891,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1,0,0.47227004,3557 -264908,CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1,0,0.170548,18268 -264910,C=CCn1c(=O)n(CC=C)c2cc(C)ccc21,0,0.48186648,3382 -264923,CCOc1ccc(C(=O)NCc2cccnc2)cc1,0,0.16418402,18726 -264929,O=C(O)c1ccccc1C(=O)c1ccc(F)c(F)c1,0,0.14852232,19899 -264941,COc1cccc(C(=O)Nc2cccc(SC)c2)c1,0,0.30088612,9442 -264958,Nc1nnnn1/N=C/c1ccccc1OCc1ccccc1,0,0.458763,3873 -264960,O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1,0,0.23572159,13539 -264966,CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1,0,0.75499684,451 -264980,COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl,0,0.26150388,11761 -264987,COc1ccc(C2OC(=O)c3ccccc3S2)cc1,0,0.4215194,4828 -265040,C=CCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O,0,0.20698702,15602 -265049,N#C/C(=C(/O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1,0,0.46406603,3737 -265050,O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2120806,15245 -265063,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.19214885,16690 -265081,CCCCOCCCNC(=O)c1ccc2c(c1)OCO2,0,0.16346827,18780 -265089,CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1,0,0.28023773,10581 -265096,CC(=O)NC(NC(C)=O)c1ccc(N(C)C)cc1,0,0.2165474,14937 -265100,CCOC(=O)C1=C(O)CSC1=Nc1ccc(Cl)cc1,0,0.37120807,6412 -265108,COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1OC,0,0.15070699,19744 -265123,CCCCOC(=O)Nc1nnc(COc2ccccc2)s1,0,0.27458307,10896 -265127,CSc1cc(/C=N/O)c(SC)s1,0,0.5701403,1981 -265129,CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1,0,0.13457382,20812 -265140,CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1,0,0.48462316,3334 -265141,CC(C)Oc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1,0,0.10554591,22422 -265142,COCCCNCCOCCOc1c(OC)cccc1OC,0,0.23932947,13286 -265174,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccco1,0,0.28517342,10277 -265178,CCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1CC,0,0.20043303,16071 -265194,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1,0,0.18215671,17423 -265198,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1OC,0,0.146918,20003 -265201,CCCC(C)NC(=O)c1ccc(F)cc1,0,0.21270691,15214 -265212,CCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,0,0.22341076,14423 -265229,CCCc1ccc(Oc2c(-c3ccc(O)c(C)c3O)n[nH]c2C)cc1,0,0.6338198,1258 -265273,CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O,0,0.19077863,16792 -265299,c1ccc(C2NCCn3cccc32)cc1,0,0.2680682,11315 -265311,CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1,0,0.40507752,5299 -265319,Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C,0,0.35772914,6877 -265328,COc1cc(C)c(N(C(C)=O)c2ccccc2)c(C)c1,0,0.4647413,3720 -265332,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccsc1,0,0.32439667,8284 -265348,COc1ccc([C@H]2CC(=O)C=C(c3cc4ccccc4s3)C2)cc1,0,0.73631656,540 -265381,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1F)C2,0,0.19316421,16623 -265384,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C,0,0.2339768,13670 -265397,Cc1cc(NC(=O)c2cc3ccccc3o2)no1,0,0.34333175,7437 -265428,COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C,0,0.34782302,7270 -265438,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.25824443,11977 -265443,COc1ccc([C@H]2CC(=O)C=C(c3cccc(NC(C)=O)c3)C2)cc1,0,0.43504107,4475 -265462,COc1cccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c1OC,0,0.6800376,854 -265483,CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1,1,0.24997854,12569 -265487,CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(F)cc1,0,0.1572526,19235 -265493,CC(=O)c1ccc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1,0,0.24694799,12778 -265494,O=C(O)c1cccc(Sc2cc(Cl)ccc2C(=O)O)c1,0,0.12857603,21180 -265515,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.2821123,10464 -265532,COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1,0,0.43634415,4446 -265582,O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc(F)cc2)C1,0,0.51806796,2795 -265596,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13022734,21099 -265606,COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.28620452,10213 -265624,Cc1cc2c(cc(C(=O)OC(C)C(=O)NCc3ccc(F)cc3)n2C)o1,0,0.21873477,14766 -265628,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCCOc4ccccc4Cl)c2C3=O)cc1OC,0,0.60386354,1568 -265629,COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cccc(OC(F)(F)F)c4)c2C3=O)cc1OC,0,0.49972835,3081 -265636,COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.3050558,9223 -265647,COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O,0,0.16682707,18537 -265657,c1ccc(-c2cncnc2)cc1,0,0.22153363,14532 -265671,CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc2ccccc2c1,0,0.27535725,10847 -265702,CC(NC(=O)c1ccco1)C(=O)O,0,0.14971091,19813 -265706,COCO/C=C(\NC(C)=O)c1ccccc1,0,0.3798536,6091 -265732,C#CCCc1ccccc1/C=[N+](/C)[O-],0,0.4985783,3099 -265734,Cc1ccccc1C1CC(=O)N(c2ccccc2C)C(=O)C1,0,0.5370643,2490 -265749,[O-]/[N+](=C\c1ccccc1)c1ccccc1,0,0.6551396,1070 -265769,CC(C)c1cccc(C(C)C)c1OC(=O)[C@H]1OC(c2ccc(Br)cc2)=C[C@@H]1c1ccc(Br)cc1,0,0.75678104,443 -265800,CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1,0,0.17744309,17792 -265804,O=C(Nc1cccc(Cl)c1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.44107,4307 -265822,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)Cc2ccccc2)cc1,0,0.3332072,7879 -265869,CN(C(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)C1CC1,0,0.19552949,16428 -265876,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CCC1,0,0.24397641,12987 -265881,CN(C(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1)C1CCCC1,0,0.24397641,12988 -265902,COc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1,0,0.17960598,17619 -265921,COC(=O)[C@H](CC(C)C)NS(=O)(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)OC,0,0.28783384,10121 -265926,COc1ccc(CN([C@H](C)CO)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)cc1,0,0.3005719,9453 -265927,COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1,0,0.32664058,8177 -265948,COc1cc(CNS(=O)(=O)CCl)cc(OC)c1OC,0,0.711613,643 -265951,CCOC(=O)CNS(=O)(=O)Cc1ccccc1,0,0.18988432,16870 -265953,C=CCN(c1ccc(Br)cc1C(=O)OC)S(C)(=O)=O,0,0.21643203,14954 -265956,COc1cccc(CN2c3ccc(Br)cc3C(=O)CS2(=O)=O)c1,0,0.35283154,7060 -265958,C=CCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br,0,0.25142244,12449 -265969,COc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1,0,0.13377914,20868 -265976,COc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1,0,0.13486221,20793 -265986,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C(C)C,0,0.5301267,2600 -266001,O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@H]24)Nc1cc(Cl)c(Cl)cc1NC3=NCc1ccccc1,0,0.5496067,2266 -266045,CCOc1cccc(N)c1,0,0.25093663,12483 -266071,O=C1C=Cc2ccccc2C1=O,0,0.33714423,7702 -266073,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0,0.28343806,10393 -266085,CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1,0,0.25287083,12340 -266099,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,0,0.27154994,11091 -266109,COCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1,0,0.17195031,18171 -266124,O=C(O)c1ccc(-c2ccccc2)[nH]1,0,0.1569639,19260 -266164,CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1,0,0.21556051,15018 -266175,COCc1cc(=O)n2c([nH]c3ccccc32)c1C#N,0,0.4872457,3302 -266222,Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(C)c(C)sc2n1,0,0.17078948,18249 -266226,CCCC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1,0,0.22061285,14608 -266228,CCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21,0,0.1191834,21718 -266264,COc1cccc(-c2nnn(CC(=O)NC3CCCC3)n2)c1OC,0,0.1595921,19047 -266267,CCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1,0,0.24032298,13237 -266289,COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1,0,0.13649409,20670 -266396,O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1,0,0.2228937,14448 -266402,CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O,0,0.27398026,10933 -266420,CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O,0,0.3639116,6662 -266448,Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1,0,0.14184342,20321 -266466,CCCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.09099773,22942 -266513,Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1,0,0.6530247,1084 -266517,CCOc1cc(C)nc(N2CCC(C(=O)Nc3ccccc3OCC)CC2)n1,0,0.29717842,9644 -266524,COCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C,0,0.3262152,8208 -266527,Cc1cc(C)cc(CC2CC(=O)N(c3nc(C)cc(C)n3)C2=O)c1,0,0.34551796,7351 -266543,CCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1,0,0.4109623,5125 -266547,CCN(CC)c1ccc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1,0,0.23291624,13740 -266549,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)c1,0,0.12662585,21299 -266563,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1,0,0.21470703,15079 -266573,COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C,0,0.23655678,13463 -266577,O=C(c1ccccc1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.23677856,13450 -266582,CNC(=O)CSc1nnnn1CCCOC,0,0.0791598,23256 -266590,C=CCn1c(SCC(N)=O)nnc1-c1ccccc1O,0,0.12635337,21311 -266599,CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1,0,0.37575984,6231 -266606,COc1cc(C)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,0,0.21557721,15016 -266608,CN1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1,0,0.30657443,9137 -266621,N#CCSc1nnc(-c2cccnc2)n1-c1ccccc1,0,0.13306154,20916 -266624,CCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1,0,0.0835963,23155 -266630,CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.1594625,19055 -266638,Fc1ccccc1Cn1nnc2c(-n3ccnc3)ncnc21,0,0.14701249,20000 -266654,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccs1,0,0.2039507,15816 -266673,COC(=O)C1=C(C(C)=O)C(c2ccc(C)cc2)n2nnnc2N1,0,0.23645993,13472 -266681,Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C,0,0.27002087,11208 -266700,COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC,0,0.17721328,17804 -266711,CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1,0,0.31849363,8554 -266720,CCC(=O)c1cn(CC(=O)NCC2CCCO2)c2ccccc12,0,0.15338388,19547 -266730,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,0,0.24842809,12674 -266737,CCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.21810636,14823 -266757,Cc1csc(SCC(=O)O)n1,0,0.09587714,22792 -266763,CSc1nc(C)c2cc(C)oc2n1,0,0.48303166,3361 -266783,CN(C(=O)C1CCOC1)c1nnc(-c2cnccn2)s1,0,0.16835208,18426 -266788,COc1ccc(C(=O)Cn2nnc(-c3ccccc3-n3cnnn3)n2)cc1,0,0.27285442,11006 -266812,COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,0,0.19826996,16221 -266825,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1,0,0.109828435,22233 -266890,CCS(=O)(=O)N1CCC(NC(=O)C2CCCCC2)CC1,0,0.20307326,15868 -266891,Cc1ccc(OCC(=O)Nc2ccc(N(C)C)cc2)cc1,0,0.30468953,9244 -266895,CCCn1nnnc1SCC(=O)NCc1ccc(OC)cc1,0,0.10538232,22428 -266913,N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1,0,0.6692754,935 -266955,CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,0,0.238984,13304 -266961,CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)s1,0,0.12702398,21281 -266980,COc1ccc2c(=O)c(C(=O)NCCc3ccc(OC)c(OC)c3)c[nH]c2c1,0,0.42115638,4837 -266991,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1,0,0.32200924,8395 -267007,CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1,0,0.16421773,18723 -267016,COc1ccccc1OCCn1c(C(C)O)nc2ccccc21,0,0.40705386,5233 -267021,CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)cc(OC)c2)n1,0,0.44736022,4144 -267039,COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1,0,0.3143586,8765 -267046,COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1OC,0,0.10410516,22479 -267064,COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1,0,0.14326613,20226 -267067,COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)c(OC)c1,0,0.5361816,2506 -267076,COC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1,0,0.16370837,18754 -267082,CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccccc2)CC1,0,0.24613489,12836 -267105,O=S(=O)(c1ccccc1)c1ccccc1/C=N\O,0,0.59577256,1674 -267108,CC(C)C(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.06980117,23425 -267109,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccncc2)n1,0,0.3056229,9192 -267117,CCN=C1SC(CC(=O)NC(N)=O)C(=O)N1CC,0,0.14334062,20218 -267118,Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N(C)C)c(=O)[nH]c12,0,0.3242584,8292 -267126,CCOC(=O)CSc1nnc(C2CCCCC2)n1C,0,0.13215551,20975 -267136,CCOC(=O)c1c(-c2ccsc2)csc1N,0,0.31069836,8932 -267146,CCOc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,0,0.4664617,3686 -267148,C=Cn1nc(C)c2ccccc2c1=O,0,0.43408003,4503 -267149,Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1,0,0.20199683,15956 -267151,O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1ccco1,0,0.4428112,4256 -267166,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccco1,0,0.12282814,21514 -267173,CCN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)o1,0,0.13284205,20935 -267195,CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1,0,0.07784417,23289 -267217,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1,0,0.11102489,22185 -267232,Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C,0,0.5607774,2102 -267258,COc1cccc(N=C2SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1,0,0.26513916,11522 -267275,CCNc1nc(-c2ccc(Cl)cc2)cs1,0,0.27667624,10775 -267287,Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1,0,0.35051143,7143 -267383,CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCCC1,0,0.23050986,13913 -267399,Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccco3)n12,0,0.2848285,10301 -267401,O=C(O)CC(C(=O)O)c1cn(Cc2ccccc2)c2ccccc12,0,0.23133917,13853 -267416,CCc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.25616047,12114 -267430,O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.1443381,20158 -267441,COc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,0,0.22938356,13996 -267447,Cc1ccc(NC(=O)CCSc2nnc(-c3ccco3)o2)cc1,0,0.20077059,16043 -267469,COc1ccccc1NC(=O)Cc1csc(N)n1,0,0.34180716,7509 -267470,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1,0,0.27338082,10967 -267528,CCn1c(CNc2cccc(Cl)c2)nnc1SCc1ccccc1,0,0.24724087,12759 -267532,COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1,0,0.18299605,17354 -267542,COCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,0,0.20987053,15405 -267547,CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.22670056,14194 -267548,CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1,0,0.23583937,13526 -267557,CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1,0,0.2283432,14080 -267567,CC1CCCN(c2ccc(C(=O)NCc3cccs3)cn2)C1,0,0.19928724,16136 -267569,O=C(c1cccs1)N(CC1CCCO1)c1nc(-c2ccccc2)cs1,0,0.2004898,16065 -267598,CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1,0,0.35301405,7051 -267600,Cc1ccc(NC(=O)Cn2nc(C)cc2C)cc1,0,0.13662377,20658 -267601,CCOc1ccc(Nc2nc(Cc3nnc(SCC(N)=O)o3)cs2)cc1,0,0.12228078,21544 -267609,Cc1ccc(-c2nnc(N(C)C(=O)c3ccncc3)s2)cn1,0,0.14582537,20073 -267612,CC(=O)CCc1c(C)c2cc(C)ccc2[nH]c1=O,0,0.1902969,16837 -267616,COc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC,0,0.3122291,8867 -267637,COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,0,0.2786517,10668 -267646,CC(C)(C)NC(=O)COC(=O)c1snc(C(=O)NC2CCCCC2)c1N,0,0.11698408,21852 -267658,COc1ccc(C2CC(C(F)(F)F)n3nc(CO)c(Cl)c3N2)cc1OC,0,0.39068758,5747 -267680,CC(=O)NC1(c2cccc(F)c2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1,0,0.15260583,19594 -267719,CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1,0,0.2673681,11361 -267748,COc1ccc(OC)c(NC(=O)C2CCCCC2C(=O)O)c1,0,0.16062404,18983 -267751,Oc1ccc(-c2csc(NCc3ccco3)n2)cc1,0,0.41687512,4949 -267756,CCc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1,0,0.22010009,14659 -267758,COc1ccccc1C1SCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.39615333,5573 -267787,O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12,0,0.22461309,14334 -267789,CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1,1,0.5448108,2354 -267792,CCOC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.17427903,18032 -267797,Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1,0,0.2522808,12382 -267806,O=C(CSc1nnc(-c2ccc(F)cc2)o1)c1ccc2c(c1)OCCO2,0,0.18792564,17002 -267822,COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)cc1,0,0.16092318,18967 -267826,CCCC(=O)N1c2ccc(-c3csc(N)n3)cc2CC1C,0,0.41486633,5022 -267847,COC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12,0,0.16820736,18433 -267855,CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0,0.41526505,5011 -267885,c1ccc2oc(CCc3nc4ccccc4o3)nc2c1,0,0.360111,6789 -267893,O=C(c1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.26240066,11711 -267896,COC(=O)c1c(NC(C)=O)sc2c1CCCC2,0,0.27493662,10870 -267914,CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1,0,0.24234235,13094 -267920,COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccco2)n1,0,0.64888805,1120 -267925,O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1)NC1CCCC1,0,0.06185333,23508 -267948,COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(OC)n1,0,0.21619402,14970 -267970,O=C1CCCc2c1[nH]c1ccccc21,0,0.31292146,8830 -267987,Fc1ccccc1CSc1nnc(-c2cccs2)o1,0,0.16486529,18668 -267990,Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1,0,0.25659946,12088 -267999,COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.21022841,15386 -268005,CCOC(=O)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1,0,0.40009975,5440 -268020,CCCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.2593966,11904 -268025,CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.37533835,6252 -268031,CCOc1ccccc1NC(=O)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.22578743,14257 -268063,CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1,0,0.28127426,10518 -268097,CS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.22114024,14562 -268109,COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,0,0.15405147,19504 -268115,CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1,0,0.63636047,1232 -268126,CCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09166098,22919 -268162,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl,0,0.60973823,1492 -268178,CCC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,0,0.1530596,19566 -268186,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,0,0.2424057,13088 -268255,O=C1CC(C(=O)NCc2ccccc2)C2(CCCC2)O1,0,0.10838475,22295 -268261,Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2,0,0.16556485,18628 -268270,CN1CCN(/C(=N\O)c2nonc2N)CC1,0,0.27417594,10921 -268289,CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.28067303,10558 -268311,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl,0,0.26445147,11564 -268312,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1,0,0.19503273,16463 -268323,CN1C(=O)c2ccccc2N(C)C1c1cccs1,0,0.31677726,8640 -268328,CC(C)n1c(SC2C(=O)CC(C)(C)CC2=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.117966965,21791 -268348,O=C(Nc1cccc(O)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.26112443,11782 -268365,N#CCSc1nnc(COc2cccc3ccccc23)n1-c1cccc(Cl)c1,0,0.29976496,9491 -268368,Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1,0,0.32124367,8428 -268370,Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1,0,0.26931468,11249 -268375,COC(=O)c1ccc(Oc2nc(NC(C)C)nc(N(C)C)n2)cc1,0,0.31650674,8649 -268383,C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O,0,0.41782552,4922 -268389,COc1cc(OC)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c1,0,0.35316443,7046 -268405,Cn1c(-c2ccccc2)cnc1SCC(N)=O,0,0.09937808,22660 -268441,CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,0,0.41187096,5103 -268444,C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccncc1,0,0.22944419,13992 -268463,COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)cc1OC,0,0.22853526,14061 -268478,Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1,0,0.39321882,5669 -268505,CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1,0,0.2883241,10087 -268506,CCC(C)(C)n1nnnc1C(CC(C)C)N1CCC(C(N)=O)CC1,0,0.14520825,20110 -268508,CN(C)c1nc(SCCOC(=O)c2ccccc2)nc(N(C)C)n1,0,0.30534694,9207 -268521,CC1=CC(C)(C)Nc2cc(C)c(C)cc21,0,0.6595046,1033 -268534,CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCCCC1,0,0.08602771,23087 -268548,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.24959047,12595 -268569,Cc1ccc2nc(C3CCN(C(=O)NCc4ccccc4)CC3)[nH]c2c1,0,0.36763272,6534 -268594,CCOC(=O)NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N,0,0.22487456,14317 -268615,CCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1,0,0.5354959,2517 -268656,Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1,0,0.11953938,21705 -268668,COc1ccc(CCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1,0,0.17954698,17624 -268672,COc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O,0,0.33795014,7663 -268723,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)CC1,0,0.076731354,23313 -268726,COc1ccc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2c1,0,0.707031,668 -268744,CC(C)n1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0,0.09532526,22808 -268753,O=C(c1ccc(Cl)cc1)N1CCSCC1,0,0.2688062,11276 -268754,Cc1ccc(C)c(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1,0,0.2087408,15478 -268774,COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1C,0,0.08880445,23001 -268800,O=C(c1ccco1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0,0.08861659,23011 -268804,COCCN(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1,0,0.15282887,19581 -268815,COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1,0,0.16650432,18556 -268828,O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1,0,0.14855593,19898 -268835,Cc1ccc(N(C(C)C(=O)N2CCCCC2)S(C)(=O)=O)cc1C,0,0.2746699,10887 -268867,CCc1ccc(C(=O)CSc2ncn[nH]2)cc1,0,0.20166533,15974 -268888,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F,0,0.2291487,14012 -268895,COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1,0,0.17657743,17863 -268896,CCOCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1,0,0.2730299,10990 -268917,CC(C)CNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.16535027,18638 -268923,COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1,0,0.118077256,21786 -268932,Fc1ccc2c(c1)nnn2C1CCN(Cc2ccccc2)CC1,0,0.2372188,13417 -268951,CC1CCCCC1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,0,0.2013283,15996 -268952,CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1,0,0.09604469,22784 -268990,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(NC(C)=O)cc1,0,0.21841525,14785 -269007,CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)nc1C,0,0.1724655,18145 -269015,O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCC1CCCO1)c1ccco1,0,0.21167476,15274 -269030,CCn1nnnc1SCC(=O)Nc1cccc(NC(C)=O)c1,0,0.101748094,22579 -269031,COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.33819425,7653 -269046,CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.2466203,12804 -269051,COc1ccc(NC(=O)C2CCN(c3cc(C)nc(-c4ccccc4)n3)CC2)cc1,0,0.36586076,6593 -269053,CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0,0.24796933,12706 -269057,COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)cc1OC,0,0.3559489,6936 -269060,C=COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0,0.1386825,20531 -269061,CN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1,0,0.25082675,12491 -269064,O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1,0,0.07138796,23404 -269065,CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)CC1,0,0.42736873,4690 -269077,COc1ccc(OC)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1,0,0.74333704,497 -269091,Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1,0,0.1848817,17224 -269120,CCC(=NCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.24064502,13211 -269122,N#Cc1cnc(SCC(=O)c2ccccc2)nc1N,0,0.35134625,7114 -269146,COc1ccccc1NC(=O)CSC1=NC(=O)C(NC(C)=O)C(=O)N1,0,0.1335184,20885 -269147,CC(C)(C)n1nnnc1CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2,0,0.18670098,17096 -269151,O=C(CN(C(=O)C1CSC(=O)C1)c1ccccc1F)NCc1ccc2c(c1)OCO2,0,0.19350728,16589 -269172,CCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1,0,0.11060542,22195 -269200,CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2OC)s1,0,0.12580207,21351 -269219,COc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1,0,0.20429602,15790 -269226,NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1,0,0.30067134,9450 -269233,CCNCC(O)COCC(O)CNCC,0,0.317704,8592 -269241,Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1,0,0.55916137,2130 -269271,CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,0,0.15690596,19264 -269290,Cc1ccc(NC(=O)CN2C(=O)COc3ccc(C)cc32)nc1,0,0.22761548,14140 -269291,CC(OC(=O)c1cccs1)C(=O)NCc1cccs1,0,0.16350992,18777 -269300,Cc1cc(C)c2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1,0,0.37774026,6162 -269305,COc1cccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.20187882,15965 -269337,COc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.13276556,20939 -269389,CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,0,0.2200172,14665 -269391,CC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1,0,0.10353263,22510 -269402,N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2,0,0.39801094,5504 -269407,O=C(c1cn(CC(=O)N2CCCCC2)c2ccccc12)C1CC1,0,0.12170266,21581 -269434,COCCCNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.09040402,22960 -269459,CCCc1nnc(NC(=O)C2CCCO2)s1,0,0.20387603,15821 -269503,CC(CN1CCOCC1)OC(=O)COc1ccc(F)cc1,0,0.19361122,16578 -269518,O=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)CC1CCCO1,0,0.12420322,21440 -269526,O=C(NCCCn1ccnc1)Nc1ccc(Cl)c(Cl)c1,0,0.2529357,12337 -269541,CC(C)(C)S(=O)(=O)c1ccccc1C(=O)O,0,0.0815515,23205 -269546,Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1CC1CCCO1,0,0.24093218,13192 -269575,CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.24744934,12738 -269592,CC1(C)Cc2ccccc2-c2nnc(-c3ccc(O)cc3)n21,0,0.43867967,4379 -269598,CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1,0,0.21260221,15226 -269645,COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2)CC1,0,0.23632337,13483 -269660,CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O,0,0.31403595,8787 -269672,CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1,0,0.16937692,18363 -269678,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.09928938,22665 -269679,COc1ccccc1NC(=O)N(CCN(C)C)Cc1cc2cc(C)ccc2[nH]c1=O,0,0.3837149,5979 -269690,CCCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0,0.19580913,16412 -269695,Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1,0,0.24834399,12682 -269701,Cc1cccc2cc(CN(CCc3ccccc3)C(=O)N3CCOCC3)c3nnnn3c12,0,0.19983281,16104 -269705,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O,0,0.16169819,18920 -269708,C=CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,0,0.2515806,12433 -269710,COc1cccc(C(=O)Nc2ccc(NC(C)=O)cn2)c1,0,0.29480338,9756 -269781,CC(C)NC(=O)c1ccc2c(c1)nnn2C,0,0.19437784,16516 -269792,O=S(=O)(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.2593518,11908 -269797,CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,0,0.071074426,23412 -269818,CCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C,0,0.20615466,15664 -269819,CCC(C)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1,0,0.096391946,22767 -269861,CCc1ccccc1NC(=O)C(Cc1cccc(OC)c1OC)c1nn[nH]n1,0,0.31552026,8704 -269896,COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1,0,0.301411,9418 -269911,O=C(Nc1ccc(F)cc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1,0,0.11057407,22199 -269946,CC(C)CCNc1ncnc2c1nnn2Cc1ccccc1Cl,0,0.22736609,14157 -269947,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2)C1,0,0.2271534,14173 -269951,CC(=O)Nc1nnc(Cc2ccccc2)s1,0,0.26648274,11416 -269952,COCCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.21943572,14709 -269964,O=C(CSc1nc(O)cc(=O)[nH]1)N1CCCc2ccccc21,0,0.105644874,22413 -269983,Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.1992642,16139 -269987,Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,0,0.46184728,3799 -269999,CCNc1nc(NC(C)C)nc(N(C#N)CC)n1,0,0.23067872,13901 -270009,CCC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O,0,0.12352342,21484 -270032,CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,0,0.18652655,17106 -270083,C=CCOc1ccc(C2N3CC4(CC)CN2CC(CC)(C3)C4=O)cc1,0,0.31374684,8803 -270086,CC(=O)N(C)c1nc(-c2ccc(Cl)cc2)cs1,0,0.36693943,6554 -270093,CCCCSc1nc(C)c(CC(=O)OC)c(=O)[nH]1,0,0.08632289,23078 -270105,CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1,0,0.2049536,15735 -270123,O=C(N1CCOCC1)N1CCC(n2nnc3ccccc32)CC1,0,0.11681933,21857 -270137,COc1ccc(C)cc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.22453386,14342 -270149,Cc1cc(C)nc(N(C#N)CC(=O)Nc2ccccc2)n1,0,0.45935744,3862 -270172,Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,0,0.13892853,20521 -270184,CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC)n2)cc1,0,0.4303236,4611 -270199,COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1,0,0.24124539,13163 -270204,CCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2ccccc21,0,0.24673718,12798 -270209,CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccccc3)C12,0,0.18492748,17220 -270215,Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1,0,0.3958907,5583 -270253,COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(NC(C)=O)cc1,0,0.1726058,18134 -270264,CCOc1nc(NCc2ccco2)nc(Nc2ccc(OC)cc2)n1,0,0.60076416,1603 -270274,CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21,0,0.12920685,21147 -270294,CCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,0,0.25046703,12520 -270306,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C,0,0.28760192,10132 -270321,COC(=O)CC1=C(C(=O)OC)C(c2cccs2)C(C#N)=C(N)O1,0,0.30447078,9256 -270331,COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1,0,0.53345215,2547 -270335,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1,0,0.2537293,12282 -270336,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccn1,0,0.14754248,19963 -270345,Cc1ccc(C(C)n2cc(C(=O)NCc3cccnc3)nn2)cc1,0,0.10795619,22315 -270346,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccccc2)CC1,0,0.3100785,8964 -270354,Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C,0,0.34865692,7230 -270361,CC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2,0,0.1279993,21212 -270364,CCOC(=O)CCc1nc2ccccc2[nH]1,0,0.30018497,9473 -270373,O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccccc1,0,0.24453512,12950 -270382,CC1(C)Oc2ccc(NC(=O)C3COc4ccccc4O3)cc2O1,0,0.36617124,6585 -270384,Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2Cc2ccco2)no1,0,0.20265248,15900 -270390,CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C,0,0.13563387,20737 -270396,Cc1cc(C)nc(N2CCCC(C(=O)O)C2)n1,0,0.21645285,14950 -270400,CC(C)CC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.113216266,22056 -270420,Cc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1-c1ccc(F)cc1,0,0.2104484,15368 -270434,CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1,0,0.28298384,10407 -270452,CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1,0,0.15583874,19356 -270458,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C)no1,0,0.13164796,21018 -270490,CCNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1,0,0.1927698,16654 -270511,COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC,0,0.040629685,23618 -270523,O=C(CSc1ccc(-c2ccccc2)nn1)N1CCOCC1,0,0.060794007,23518 -270531,Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1,0,0.16245744,18855 -270537,CCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C,0,0.19227912,16681 -270538,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(F)cc2)N2CCCCC2)cc1,0,0.26378548,11610 -270542,CS(=O)(=O)NCc1nnc(SCc2ccccc2C(F)(F)F)o1,0,0.19768904,16257 -270554,Clc1cccc(-c2nc(-c3ccccn3)no2)c1,0,0.30252615,9358 -270585,CCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCC,0,0.11815206,21783 -270631,CCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1986694,16184 -270638,CN=C1SC(C(=O)O)CC(=O)N1C,0,0.19089691,16782 -270667,COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)o2)cc1OC,0,0.11095798,22186 -270671,COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.29378986,9810 -270676,CC(C)n1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21,0,0.17603172,17902 -270686,Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C,0,0.27023804,11197 -270687,O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCCC1,0,0.23979175,13271 -270688,COCCNC(=O)C(c1ccccc1C)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.15121995,19709 -270693,Cc1cnc(NC(=O)CSc2ncc(-c3ccccc3)n2Cc2ccco2)s1,0,0.38151303,6041 -270714,CCOC(=O)Cn1c(C(=O)OCC)cc2sccc21,0,0.16989407,18324 -270718,COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1,0,0.09252246,22897 -270728,CC(Oc1ccccc1)C(=O)NCc1cccnc1,0,0.09966507,22653 -270729,Cc1ccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1,0,0.3395981,7595 -270741,CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C,0,0.23899408,13302 -270746,CCc1nnc(NC(=O)CSc2nnnn2-c2cccc(C(=O)OC)c2)s1,0,0.1863205,17121 -270749,CCOc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1,0,0.30732647,9093 -270751,Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2,0,0.5983468,1646 -270753,CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0,0.08754268,23046 -270755,Cc1cc(C)cc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1,0,0.14145112,20340 -270762,O=C(Cn1c(CN2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1,0,0.23575182,13535 -270766,Cc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1,0,0.43203226,4565 -270770,C=CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24653448,12813 -270779,CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CCOC,0,0.16848679,18421 -270784,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(F)ccc32)CC1,0,0.32943115,8042 -270785,COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4OC)CC3)n2)c1,0,0.44599634,4179 -270805,Cc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1,0,0.09008987,22968 -270807,O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccc(Cl)cc1,0,0.30647445,9147 -270822,COC(=O)Oc1nsnc1N1CCOCC1,0,0.27760068,10726 -270825,CN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1,0,0.11487523,21961 -270852,CN(C)c1ccc(C2NCCS2)cc1,0,0.31241605,8854 -270884,CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N,0,0.47978154,3410 -270909,CCc1c(C)nc2c(C#N)c(C)[nH]n2c1=O,0,0.30699188,9113 -270925,Cn1c(SCC(=O)c2ccc(F)cc2)nc2cccnc21,0,0.17486991,17989 -270927,Cc1ccc(-c2cc(C(=O)O)n[nH]2)o1,0,0.12606646,21330 -270941,Cc1ccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1,0,0.13909832,20506 -270944,COC(=O)c1cc(=O)nc2sc3ccccc3n12,0,0.41315258,5069 -270996,CC(=O)Nc1ccc(C(=O)Cn2nnc3ccccc3c2=O)cc1,0,0.19632924,16360 -270999,Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C,0,0.19304131,16635 -271003,COc1cccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)c1,0,0.27911568,10636 -271006,O=C(NC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,0,0.18646666,17111 -271021,CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1,0,0.12429547,21435 -271038,CC(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,0,0.19444236,16512 -271053,COCc1[nH]nc2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2,0,0.5198234,2760 -271058,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1,0,0.20711026,15592 -271059,CCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C,0,0.28028437,10578 -271068,O=C(Cc1cccs1)Nc1nc(-c2ccccc2)cs1,0,0.22572859,14262 -271083,CCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1,0,0.17398657,18052 -271112,Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCS1,0,0.11027577,22212 -271132,Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1,0,0.33730322,7696 -271149,CC(C)CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19021384,16847 -271153,COc1cccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)c1,0,0.18093991,17526 -271160,Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2o1,0,0.7005476,716 -271164,Cc1ccc(Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.089896254,22973 -271167,CCOCCCNC(=O)C1CCN(C(=O)Nc2ccc(C)cc2)CC1,0,0.15717424,19244 -271175,CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2,0,0.44827846,4124 -271192,CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1,0,0.26954955,11235 -271200,COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc(OC)c1OC,0,0.32994717,8017 -271221,CCN(CC)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.10906025,22273 -271234,CC(C)(C)C(=O)CCN1C(=O)C2(OCCO2)c2ccccc21,0,0.16660272,18549 -271237,Cc1[nH]nc2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2,0,0.436421,4443 -271268,O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2,0,0.32133168,8426 -271298,COc1ccc(OC)c(NC(=O)CCN2CCN(c3ccccc3)CC2)c1,0,0.26151502,11760 -271300,COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1OC,0,0.31624177,8667 -271305,CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)C2=C(CCCC2=O)N1,0,0.62939924,1296 -271312,Cc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1,0,0.42246088,4810 -271319,Cc1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1,0,0.28632447,10205 -271327,COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1,0,0.18331964,17330 -271335,CCC(=O)Nc1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1,0,0.118111186,21785 -271344,O=C(O)CCn1c(=O)sc2ccccc21,0,0.14837235,19906 -271350,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCC1CCCO1,0,0.08865925,23008 -271352,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,0,0.3116476,8891 -271356,COc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc(OC)c1,0,0.28297943,10409 -271375,CC(=O)c1ccc(NC2OC(C)C(O)C(O)C2O)cc1,0,0.3837878,5974 -271393,CCn1c(N)c(C(N)=O)sc1=S,0,0.2917769,9907 -271417,Cc1ccc(-c2ccc(SCC(=O)Nc3nonc3C)nn2)cc1,0,0.14879829,19877 -271445,Cc1ccc(Oc2nsnc2N2CCOCC2)cc1,0,0.3331526,7881 -271454,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.17180225,18183 -271457,CCCC(=O)c1cn(CC(=O)OC)c2ccccc12,0,0.20412353,15805 -271482,O=C(c1ccccc1)c1cc2ccccc2o1,0,0.39122313,5729 -271509,O=C(CSCCO)Nc1nccs1,0,0.13892794,20522 -271547,Cc1ccc(Cn2nnc3c(=O)[nH]c(C(=O)NCc4ccco4)nc32)cc1,0,0.17010446,18306 -271566,Cc1ccc2oc(NC(=O)N3CCOCC3)cc(=O)c2c1,0,0.26721236,11370 -271567,CCCn1nnnc1SCC(=O)N(C(C)C)C(C)C,0,0.12715386,21272 -271568,CCc1nnc(SCC(=O)Nc2ccccc2)nc1CC,0,0.26326594,11652 -271578,COc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1,0,0.34960404,7181 -271580,CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.082988724,23175 -271599,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC,0,0.24283326,13061 -271601,COc1ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O,0,0.7504546,471 -271627,Cc1ccc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)c(C)c1,0,0.29940113,9513 -271630,COCc1[nH]nc2c1C(c1ccc(OC)c(OC)c1)C(C#N)=C(N)O2,0,0.46466565,3723 -271655,COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,1,0.54136884,2414 -271681,CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc(OC)n2)cc1,0,0.40237716,5371 -271686,CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.17904428,17661 -271736,COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1,0,0.2355836,13551 -271747,O=c1nc(-c2ccccc2)c2ccccc2[nH]1,0,0.6085542,1506 -271762,Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1,0,0.1830123,17348 -271771,CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,0,0.2731233,10980 -271776,CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1,0,0.11348865,22040 -271779,COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)c1ccco1,0,0.26619416,11437 -271835,CCCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCCC)cc2C1=O,0,0.20359276,15837 -271877,COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC,0,0.25019002,12544 -271896,CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.18889466,16931 -271904,COc1ccc2ncn(-c3ccccc3)c2c1,0,0.51299363,2878 -271905,CCN1CCN(CCC(=O)Nc2ccccc2OC)CC1,0,0.15917708,19079 -271936,COc1ccccc1NC(=O)N1CCCC1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.18582024,17159 -271941,Cc1cccc2c(=O)c(C(=O)N3CCCCCC3)c[nH]c12,0,0.2654419,11500 -271973,O=C(Nc1ccc(F)cc1)N1CCOCC1,0,0.13256921,20951 -271974,CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O,0,0.12497098,21401 -271986,CC1Oc2ccccc2N(CC(=O)NCC2CCCO2)C1=O,0,0.08823822,23026 -272010,CC(C)Oc1ccc(NC(=O)C2CCCNC2=O)cc1,0,0.1758148,17921 -272014,Cc1ccc(S(=O)(=O)N(CCO)c2cc3c(s2)CCCC3)cc1,0,0.5181924,2789 -272023,O=C(OC(C(=O)NC1CCCC1)c1ccccc1F)c1ccco1,0,0.089187205,22992 -272034,Cc1cc(C)nc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1,0,0.09296927,22878 -272037,CC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(N)=O,0,0.13937272,20484 -272109,O=S(=O)(c1ccc(F)cc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.29432544,9778 -272113,OC(COc1ccc2ccccc2c1)Cn1ccnc1,0,0.26901636,11264 -272128,CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1,0,0.23003094,13954 -272134,Cc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1,0,0.5973408,1657 -272136,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cccs2)cc1,0,0.17420463,18037 -272141,COc1ccc(C2SCCN2S(=O)(=O)c2ccccc2)cc1OC,0,0.26261517,11699 -272164,CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.23045307,13921 -272171,COc1cc(C)c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C,0,0.3320517,7934 -272176,Cc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1,0,0.12847716,21187 -272177,CCCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.2014746,15989 -272186,NCCN1CCN(CCN)CC1,0,0.30926776,9004 -272189,CCCc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0,0.20680761,15612 -272192,COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1,0,0.44754958,4139 -272206,O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1,0,0.25598902,12127 -272210,O=C1CCCC2=C1C(c1ccccc1O)C1=C(CCCC1=O)O2,0,0.69006443,782 -272213,CCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N,0,0.39315802,5674 -272224,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1,0,0.5801588,1859 -272225,COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)CN1CCOCC1,0,0.27030987,11193 -272278,CC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O,0,0.1579245,19188 -272281,Cc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1,0,0.12194659,21568 -272292,CCS(=O)(=O)n1nc(-c2ccccc2)nc1N,0,0.07975083,23239 -272296,Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.059473265,23535 -272305,O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1Cl,0,0.08034168,23232 -272336,Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1,0,0.14807218,19932 -272365,CCc1nc2ccccc2n1Cc1ccc(OC)c(OC)c1,0,0.4698915,3606 -272383,CNc1nc(CC(C)=O)ns1,0,0.26578027,11470 -272384,CCSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1,0,0.11967556,21691 -272407,O=C(NCc1ccco1)C(C(=O)c1ccccc1)n1ccccc1=O,0,0.22790857,14111 -272421,COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,0,0.24860777,12660 -272438,N/C(COc1ccc(C(=O)O)cc1)=N\O,0,0.15015759,19784 -272447,CC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1,0,0.22677383,14189 -272448,COc1ccc2sc(NC(=O)CC(C)C)nc2c1,0,0.3337451,7850 -272449,Cc1csc(NC(=O)CSc2nnc3ncccn23)n1,0,0.14413603,20174 -272453,COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1,0,0.44240037,4271 -272470,COc1cccc(-n2c(COc3ccccc3C)nnc2SCC(=O)O)c1,0,0.13162155,21020 -272474,CCc1[nH]c(C)c(C(C)=O)c1C,0,0.30968857,8984 -272476,CCCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09166098,22920 -272496,CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1,0,0.18680371,17088 -272533,C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1,0,0.25980958,11872 -272557,OC1CCCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCC3)C1,0,0.60196716,1589 -272569,CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21,0,0.18787108,17005 -272576,Cc1onc(-c2ccccc2Cl)c1C(N)=O,0,0.292035,9890 -272577,CC(=O)c1c(C)nn(CCC(=O)O)c1C,0,0.12644035,21308 -272578,CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC,0,0.10609175,22390 -272595,CCSc1nc(-c2ccc(OC)cc2)ccc1C#N,0,0.59860873,1640 -272615,CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1,0,0.302691,9345 -272630,CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1,0,0.22497904,14313 -272647,Cc1ccccc1N1OC2C(=O)N(c3ccc(F)cc3)C(=O)C2C1c1ccccn1,0,0.32392135,8307 -272690,COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1,0,0.1723921,18149 -272698,COc1cc(C(=O)N(CCCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc(OC)c1OC,0,0.51714593,2809 -272717,O=C(Nc1ccc(F)cc1)NC1(C(=O)NCc2ccco2)CCCCC1,0,0.16209105,18889 -272718,COc1ccccc1-c1nnc(SCc2ccccn2)n1C,0,0.21096118,15326 -272754,CC(C)N1C(=O)C2ON(c3ccccc3)C(c3cccs3)C2C1=O,0,0.15936738,19064 -272755,O=C(COc1ccc(F)cc1)NC1CC1,0,0.17781219,17762 -272756,COCc1nnc(NC(=O)CCCOc2ccccc2OC)s1,0,0.1884052,16967 -272764,Cc1cc(C)nc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1,0,0.27073005,11160 -272777,CCN(CC)c1nc2nonc2nc1N(CC)CC,0,0.2199613,14669 -272787,CN1CCN(c2ccc(C(N)=O)cc2N)CC1,0,0.27272272,11014 -272796,COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1,0,0.19739513,16291 -272806,COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)c1,0,0.24312653,13041 -272831,CC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1,0,0.26355687,11631 -272845,CCOc1ccc(CC2S/C(=N/c3ccccn3)NC2=O)cc1,0,0.4284904,4654 -272879,C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)c1ccccc1,0,0.16861847,18412 -272893,CCN(CC)C(=O)c1nc[nH]c1C(=O)N(C)Cc1ccccc1,0,0.16597237,18596 -272911,CC1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)CC1,0,0.1752541,17959 -272914,CCN(CC)C(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.22605434,14242 -272922,CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C,0,0.1472591,19983 -272940,CN(Cc1ccccc1)C(=O)c1ncn(C)c1C(=O)N(C)Cc1ccccc1,0,0.25533405,12163 -272946,CCCC(=O)O[C@@H]1CCC2(C)C=CC([C@@H](C)C(=O)OC)=C(O2)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C,0,0.32728288,8143 -272955,COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1,0,0.7458101,487 -272985,Clc1ccccc1-c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,0,0.5042464,3007 -272998,CC(=O)Nc1oc(-c2cccc3ccccc23)nc1C#N,0,0.5643395,2058 -273009,COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1,1,0.82680684,204 -273017,O=S(=O)(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.22010486,14657 -273033,CCOC(=O)CCC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2,0,0.41674381,4958 -273052,CCOc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12,0,0.64075625,1183 -273069,Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12,0,0.78736097,320 -273103,N#CN1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1,0,0.3202567,8477 -273112,CN(C)CCN1C(=O)c2ccccc2C1=O,0,0.15475066,19438 -273124,CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)nn1,0,0.15257317,19598 -273130,COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1,0,0.28215978,10459 -273140,O=C1[C@H](Cc2ccccc2)NCC=CC[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1,0,0.35099965,7127 -273141,CC(=O)Nc1nonc1NC(C)=O,0,0.22847202,14065 -273150,COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2,0,0.24581209,12859 -273161,COc1ccc2c(c1)C[C@]1(C)c3ccccc3C(=O)N(Cc3ccccc3)[C@H]21,0,0.66897,937 -273207,Cn1c(C=O)c(C#CC(C)(C)O)c2ccccc21,0,0.5727813,1948 -273306,Cc1c(C2(O)CCCCC2)[nH]c2ncccc12,0,0.37860113,6126 -273330,COc1ccccc1-c1oc2ccccc2c1C#CC(C)(C)O,0,0.52529526,2679 -273332,COc1ccccc1-c1oc2ccccc2c1C#CCCO,0,0.42474103,4753 -273338,COc1ccc(-c2sc3cc4c(cc3c2C#CC2(O)CCCCC2)OCO4)cc1,0,0.5759971,1906 -273345,Fc1ccccc1-c1nc(-c2ccc(-c3nn[nH]n3)cc2)no1,0,0.35690597,6905 -273347,NC(=O)c1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1,0,0.2648615,11535 -273381,COc1cccc(-c2c(-c3cc(OC)cc(OC)c3)n(C)c3ccc(-c4cnc(OC)nc4)cc23)c1,0,0.5376775,2483 -273385,COc1ccccc1-c1sc2ccccc2c1-c1ccc(Br)nc1,0,0.84350497,163 -273400,COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OC)cc2F)c1,0,0.7161551,628 -273410,COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CC(C)(C)O)cc1,0,0.82074827,220 -273411,COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCCO)c1,0,0.77416646,377 -273458,O=C(OCc1c(-c2ccccc2)ncc2ccccc12)N1CCOCC1,0,0.32782766,8116 -273479,Fc1ccccc1-c1cc2ccccc2cn1,0,0.5634614,2066 -273482,O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)cc1,0,0.6464093,1141 -273495,O=c1oc(C2(O)CCCCC2)cc2ccc(Br)cc12,0,0.49255833,3209 -273507,COc1cc2c(C#CCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC,0,0.41781238,4923 -273523,O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(-c2ccsc2)nn1,0,0.38927773,5797 -273533,COc1cc2cc(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)oc(=O)c2cc1OC,0,0.60601085,1544 -273536,O=C(OCCc1cc2ccccc2c(=O)o1)c1ccccc1C(F)(F)F,0,0.33151367,7948 -273537,COc1ccc(C(=O)OCCCc2cc3ccccc3c(=O)o2)cc1,0,0.48333275,3351 -273544,COc1cc(OC)cc(-c2c(-c3ccc(F)cc3)c3cc(-c4ccc(OC)nc4)ccc3n2C)c1,0,0.6037265,1570 -273606,CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCCCCCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)cc1,0,0.37238413,6366 -273660,C[C@H]1NC(=O)[C@@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@H]3N2C1=O,0,0.42487553,4751 -273670,CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.2340071,13668 -273678,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.21109009,15318 -273683,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C,0,0.21470907,15078 -273684,CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.13451311,20823 -273692,CCOc1ccc(NC(C)=O)cc1N,0,0.269593,11232 -273704,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(Cl)cc3)C(=O)[C@@]12C,0,0.28795618,10112 -273709,CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(CC3CCCO3)C(=O)[C@@]12C,0,0.13291116,20927 -273713,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C,0,0.23003885,13953 -273714,CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C,0,0.22251989,14468 -273743,COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)CN(C)C(=O)[C@@]2(C)[C@H]1c1ccccc1,0,0.36220342,6721 -273747,COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(CC3CCCO3)CC(=O)N12,0,0.16483247,18671 -273752,CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O,0,0.2674399,11357 -273759,C[C@@]12C(=O)N(CC3CCCO3)CC(=O)N1[C@H]1c3cc(Cl)ccc3OC[C@@H]1[C@@H]2c1ccccc1,0,0.21671769,14919 -273768,CCCNC(=O)C(Cc1ccc(F)cc1)NC(=O)c1ccc(C#N)cc1,0,0.12947318,21130 -273778,CCCNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1ccc(C#N)cc1,0,0.13220222,20968 -273781,CCCNC(=O)C(Cc1cccc(C#N)c1)NC(=O)c1ccc(C#N)cc1,0,0.1608073,18972 -273782,CCCNC(=O)C(CC)NC(=O)c1ccc(C#N)cc1,0,0.12611684,21326 -273784,CCCNC(=O)C(Cc1cccc(C#N)c1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.1796384,17615 -273787,CCCNC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1,0,0.29865667,9563 -273788,C=CCC(NC(=O)Cc1ccccc1)C(=O)NCCC,0,0.1868159,17084 -273790,CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccn1,0,0.2420379,13110 -273795,CCCNC(=O)C(Cc1ccc(C(F)(F)P(=O)(OCC)OCC)cc1)NC(=O)c1ccc(C#N)cc1,0,0.13844971,20542 -273821,CC(=O)C[C@@H](O)CC(=O)[C@@H]1OC(=O)CC/C=C\Cc2ccccc21,0,0.13771787,20594 -273838,CC(CCCCCCCCC(=O)O)N(CCO)C(=O)OC(C)(C)C,0,0.113797285,22022 -273867,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.1830154,17347 -273871,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.18380609,17301 -273886,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccccc1,0,0.21444885,15098 -273890,CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.22690208,14181 -273920,CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1,0,0.2844204,10330 -273923,CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1,0,0.2149777,15061 -273930,CCC(CO)Oc1cc(NC(=O)c2ccccc2)c2ncn(C(C)C)c2c1,0,0.4345058,4491 -273932,CCC(CO)Oc1cc(NC(=O)c2cccc(Cl)c2)c2ncn(C(C)C)c2c1,0,0.5483615,2288 -273939,CCC(CO)Oc1cc(NC(=O)c2cccc(F)c2)c2ncn(C(C)C)c2c1,0,0.50642323,2974 -273941,CCC(CO)Oc1cc(NC(=O)c2ccc(C)cc2)c2ncn(C(C)C)c2c1,0,0.5166672,2818 -273947,CCC(CO)Oc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c2ncn(C(C)C)c2c1,0,0.47757095,3461 -273962,CCC(CO)Oc1cc(NCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2c1,1,0.53681034,2496 -273970,CCC(CO)Oc1cc(NCc2ccccc2Cl)c2ncn(C(C)C)c2c1,0,0.5793784,1872 -273973,CCC(CO)Oc1cc(NCc2ccc(C)cc2)c2ncn(C(C)C)c2c1,0,0.560522,2105 -273986,CCC(CO)Oc1cc(NCc2ccccc2C(F)(F)F)c2ncn(C(C)C)c2c1,0,0.54734445,2307 -273996,FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1,0,0.28478274,10307 -274015,CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N,0,0.14742543,19971 -274025,COc1cc(-c2ccccc2)[nH]c(=S)n1,0,0.41268057,5081 -274034,Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1,1,0.50927013,2936 -274047,COCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1,0,0.11895365,21732 -274070,COC(=O)c1ccc(N2CC3CNC(=O)C2(C(=O)OC)N3C)cc1,0,0.183751,17305 -274080,O=C1C=C(/C=C/c2ccccc2)C[C@@H](c2ccc(F)cc2)C1,0,0.6884904,789 -274092,COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3OC)C2)cc1OC,0,0.7291582,568 -274102,COc1ccc([C@H]2CC(=O)C=C(c3ccc(O)cc3)C2)cc1OC,0,0.68696105,798 -274108,COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3sc3ccccc34)C2)cc1OC,0,0.8499886,148 -274123,O=C1C=C(c2ccc3ccccc3c2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.68519086,816 -274130,O=C1C=C(c2ccc(-c3ccccc3)cc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.6981474,734 -274139,O=C1C=C(c2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1,0,0.55075914,2245 -274140,COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1,0,0.61236864,1456 -274149,O=C(O)c1cccc2c1C(=O)c1cc(Br)ccc1S2(=O)=O,0,0.28249583,10434 -274162,CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CCCC4)c2C3=O)c1,0,0.6305992,1287 -274167,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2ccco2)c1,0,0.31154227,8894 -274169,CC(C)OCCCNC(=O)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O,0,0.36998525,6452 -274180,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.35249686,7070 -274181,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1,0,0.3611379,6757 -274187,COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO,0,0.28540868,10255 -274217,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.3652139,6611 -274218,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.43017805,4616 -274227,COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C,0,0.26797944,11323 -274236,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.13809308,20563 -274237,CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cccc(C#N)c1)C2,0,0.14236152,20283 -274245,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1,0,0.25114384,12469 -274251,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1,0,0.12696078,21285 -274259,COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1,0,0.31910372,8531 -274261,NC(=O)C1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.20338057,15849 -274290,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,0,0.516887,2813 -274296,O=Cc1c(Cl)cccc1Cl,0,0.5645338,2055 -274301,C=CCOC(=O)CCCCCCCC,0,0.22841126,14074 -274304,N#C/C(N)=C(/N)C#N,0,0.36936197,6485 -274305,O=CNc1ccccc1,0,0.44655666,4164 -274306,N#C/C=C/C#N,0,0.6335904,1261 -274308,Nc1cccc(O)c1,0,0.25915703,11922 -274313,CC(C)Nc1ccccc1,0,0.31627262,8661 -274322,CCCNC(=O)C(Cc1ccc(I)cc1)NC(=O)c1ccc2ccccc2n1,0,0.17379479,18061 -274342,OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.28198716,10470 -274365,O=[N+]([O-])c1cccc(CCl)c1,0,0.7200013,605 -274367,Nc1ccccc1Cl,0,0.32303762,8344 -274371,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0,0.5970447,1663 -274374,CC1(C)CC(=O)C=C(c2cccc(O)c2)C1,0,0.18782979,17009 -274377,COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.26774776,11336 -274379,COc1cccc(C2=CC(=O)CC(C)(C)C2)c1OC,0,0.33949167,7602 -274384,CC(=O)Nc1ccc(C2=CC(=O)CC(C)(C)C2)cc1,0,0.21590182,14992 -274424,COc1cc(F)cc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1,0,0.6489655,1119 -274435,O=C1C=C(c2ccc(Cl)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1,0,0.5729367,1945 -274461,COc1ccc([C@H]2CC(=O)C=C(C#CC(C)(C)C)C2)cc1,0,0.35320765,7042 -274464,COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccc(C(F)(F)F)cc3)C2)cc1,0,0.789559,309 -274470,COc1ccc([C@H]2CC(=O)C=C(c3cccc(C(F)(F)F)c3)C2)cc1,0,0.68185204,840 -274471,COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c([N+](=O)[O-])c3)C2)cc1,0,0.62672997,1318 -274485,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1,0,0.44313833,4243 -274489,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(OC)c(OC)c1,0,0.41722512,4939 -274499,COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Cl)cc1,0,0.44672847,4159 -274503,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(Br)cc1,0,0.41110137,5121 -274504,COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(N(C)C)cc1,0,0.4136299,5055 -274582,Cc1ccc(CNC(=O)c2cccc3c2C(=O)c2ccc(N4CCC(C)CC4)cc2S3(=O)=O)cc1,0,0.36868477,6507 -274613,Nc1ccn(CC(=O)NCc2ccccc2)c(=O)n1,0,0.15542516,19390 -274641,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0,0.6321142,1274 -274643,C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H](C)[C@H](O)C[C@@H]12,0,0.51460344,2851 -274669,O=C(NCCO)c1nc(C(=O)c2ccccc2)c2ccccc2n1,0,0.3501581,7152 -274670,O=C(NCCO)c1nc(C(=O)c2ccc(Cl)cc2)c2ccccc2n1,0,0.4169541,4947 -274691,CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O,0,0.48991016,3267 -274703,C/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O,0,0.33817947,7654 -274707,C=C(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,0,0.55556285,2177 -274728,CC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1,0,0.66280776,999 -274729,O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.17374112,18067 -274760,CCCC(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,0,0.1526098,19593 -274766,COCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1,0,0.16193461,18900 -274792,CC(C)Oc1snc(Cl)c1C(N)=O,0,0.22813694,14093 -274798,CC(C)Cc1cc(C(=O)O)n[nH]1,0,0.14029226,20424 -274804,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C,0,0.21095061,15328 -274810,CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1,0,0.31931946,8517 -274832,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)cc12,0,0.24744858,12739 -274840,Nc1nnc(Cc2c[nH]c3ccccc23)s1,0,0.4257409,4725 -274843,CCS(=O)(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.23230238,13785 -274849,COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1,0,0.16918208,18378 -274860,NC(=O)C1CCN(C(=O)CSCc2ccccc2Cl)CC1,0,0.13073252,21071 -274875,COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1,0,0.12484016,21409 -274886,COc1ccc(N2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccc(OC)cc3)CC2)cc1,0,0.43236712,4554 -274897,CCCn1c2c(c(O)c(C(=O)Nc3ccc(OC)cc3)c1=O)CCCC2,0,0.25573686,12142 -275030,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,0,0.13312107,20914 -275042,Cc1sc2ncn(CC(=O)OC(C)C(=O)NC(C)(C)C)c(=O)c2c1C,0,0.13441895,20828 -275050,Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C,0,0.36272258,6699 -275069,COc1ccc(CN(C(=O)c2ccco2)c2ccc(Br)cc2)cc1OC,0,0.4973794,3123 -275077,Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccc(C)c2C)cc1F,0,0.27646124,10785 -275078,CCCN1C2CCCC1CC(NC(C)=O)C2,0,0.2516486,12427 -275091,CCOC(=O)c1c(NC(C)=O)no[n+]1[O-],0,0.16337924,18790 -275098,COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCO)c1,0,0.5549324,2185 -275107,COc1cc2cnc(-c3ccsc3)cc2cc1OC,0,0.5193017,2770 -275112,COc1cccc2sc3cc(NCc4ccc(C)o4)ccc3c(=O)c12,1,0.68004817,853 -275113,COc1cccc2sc3cc(NCCCN4CCOCC4)ccc3c(=O)c12,0,0.45482734,3957 -275115,Cc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12,0,0.6198202,1388 -275122,COC(=O)c1c(-c2ccc(OC)cc2)sc2ccc(OC)cc12,0,0.7411242,515 -275123,COc1ccc(/C=C/c2c(-c3ccccc3OC)sc3ccccc23)cc1OC,0,0.8973831,66 -275128,O=c1oc(CCCO)cc2ccc(Br)cc12,0,0.4415176,4300 -275151,COC(=O)c1c(-c2ccc(OC)cc2)sc2cc(OC)c(OC)cc12,0,0.72173107,595 -275162,COc1cc(-c2ccc3oc(-c4cccc(C)c4)c(C#CC4(O)CCCCC4)c3c2)cc(OC)c1OC,0,0.7791898,346 -275163,COc1cc(OC)cc(-c2cc3cc(F)ccc3cn2)c1,0,0.73934495,525 -275170,COc1cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.45402738,3977 -275172,Cc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12,0,0.58328396,1816 -275173,CC(C)(C)c1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1,0,0.6464357,1140 -275175,O=c1oc(C2(O)CCCCC2)cc2ccccc12,0,0.34988132,7164 -275193,O=C(O)CCC(=O)OCCCc1cc2ccccc2c(=O)o1,0,0.19213443,16692 -275234,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(F)ccc1F,0,0.17102912,18225 -275237,Cc1c(Cl)cnc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1Cl,0,0.05155659,23584 -275238,CC(NC(=O)COC(=O)c1cccnc1Cl)C12CC3CC(CC(C3)C1)C2,0,0.17827287,17730 -275248,CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CCCCC1,0,0.11410601,21999 -275253,Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.19226436,16683 -275258,COc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1,0,0.22027226,14639 -275265,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.21333425,15171 -275283,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC1CCCCC1,0,0.124741286,21416 -275294,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.17172083,18191 -275300,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)nc1,0,0.14546609,20091 -275313,CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,0,0.27299425,10992 -275315,COc1ccc(CNC(=O)COC(=O)c2ccc3ccccc3n2)cc1,0,0.29394457,9797 -275327,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1,0,0.21667853,14923 -275330,CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.13036662,21091 -275336,COC(=O)c1ccccc1S(=O)(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14472269,20136 -275380,CSc1ncccc1C(=O)OCC(=O)NCCc1ccccc1,0,0.10301897,22533 -275384,Cc1ccccc1S(=O)(=O)/N=C(/Nc1nc2ccccc2s1)c1ccccc1,0,0.52295417,2718 -275394,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCCCC1,0,0.103643134,22504 -275397,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C,0,0.12886438,21168 -275410,O=C(CSc1nnc(Nc2ccccc2F)s1)NC1CCS(=O)(=O)C1,0,0.1348998,20791 -275424,O=C(c1cnn(C(=O)c2ccco2)c1)c1ccccc1O,0,0.22369607,14402 -275457,CCOC(=O)C1=C(COC(=O)c2ccc([N+](=O)[O-])s2)NC(=O)NC1C,0,0.1846013,17256 -275464,Cc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1,0,0.16222063,18875 -275477,CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)nc1,0,0.414297,5033 -275490,COc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1,0,0.07802782,23281 -275497,Cc1ccsc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.2538909,12272 -275526,CCOc1ccccc1Nc1nnc(SCC(=O)NC2CC2)s1,0,0.15047014,19764 -275541,CCc1cccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)c1,0,0.14322074,20232 -275554,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(OC)c1,0,0.09485143,22825 -275556,Cc1cccc(C)c1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.08465209,23123 -275572,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNC(C)c2ccccc2)c1,0,0.38936096,5795 -275573,Cc1noc(C)c1C(=O)OCC(=O)N1CCc2ccccc21,0,0.14126995,20356 -275575,CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(Cc2ccccc2)o1,0,0.1347508,20799 -275578,CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1,0,0.11740784,21824 -275581,COc1ccccc1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.34687433,7304 -275582,COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1S(=O)(=O)N1CCCC1,0,0.2065458,15640 -275592,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(C)c1,0,0.11365391,22029 -275600,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12,0,0.34966093,7179 -275604,CCCCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.46716017,3671 -275610,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2)cc1,0,0.17060667,18262 -275629,CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc3c(c2)CCC3)c1,0,0.20939165,15430 -275652,CCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccco1,0,0.60103613,1597 -275656,O=C(COC(=O)/C=C/c1cccc(F)c1)NC(=O)NCc1ccccc1,0,0.1572394,19236 -275681,CCCCn1c(CCl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,1,0.75509185,450 -275685,CCCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.14374715,20191 -275706,C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.19086576,16785 -275723,Cc1cccc(NC(=O)NNC(=O)c2ccccn2)c1,0,0.19263642,16662 -275734,COc1ccccc1C(=O)NC(=O)CSc1nnnn1C,0,0.07679964,23310 -275737,O=[N+]([O-])c1ccc(NS(=O)(=O)N2CCOCC2)cc1,0,0.1636231,18766 -275742,Cc1ccsc1C(=O)NNC(=O)COc1ccc(Br)cc1,0,0.2691225,11261 -275744,Cc1cc(NC(=O)c2ccc3nccnc3c2)ccc1Br,0,0.43924987,4360 -275756,Cc1ccc(NC(=O)COC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.14143352,20343 -275757,O=C(OCC(=O)N1CCCCC1)c1ccc2ccccc2n1,0,0.14926064,19848 -275766,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(C)=O)C1=O,0,0.16093749,18964 -275777,Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)o1,0,0.2109208,15331 -275788,CCN(CC(=O)NCc1cccs1)C(=O)c1cc(Br)ccc1O,0,0.2929998,9840 -275790,Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1,0,0.2717863,11077 -275798,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2,0,0.112720676,22087 -275809,COc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)cc1,0,0.30234006,9376 -275810,Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1,0,0.14925575,19849 -275816,CCOc1ccc(CCNC(=O)COC(=O)c2ccc[nH]c2=O)cc1OCC,0,0.13186096,21004 -275818,CC1CCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c2ccccc2S1,0,0.12577415,21355 -275826,O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1,0,0.29278427,9851 -275833,O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCN1CCOCC1,0,0.11706923,21845 -275847,Cc1nc(SCC(=O)NNC(=O)c2ccc(F)cc2)c2ccccc2n1,0,0.35940853,6822 -275859,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc(Br)cc1,0,0.16055492,18990 -275863,COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.15745439,19222 -275870,N#Cc1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.0891995,22991 -275877,O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)nc1,0,0.1272459,21264 -275885,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C)on1,0,0.1759587,17911 -275889,COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,0,0.173188,18107 -275891,Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3ccc(C)nc23)cc1,0,0.49709114,3128 -275893,CSc1ccc(Cl)c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1,0,0.19344245,16598 -275919,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nccs2)c1,0,0.26313934,11662 -275948,Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)c1ccc(Cl)s1,0,0.219634,14694 -275950,COc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1,0,0.23996867,13256 -275956,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nc2n1,0,0.13567932,20731 -275963,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.26554602,11493 -275977,CC(=O)c1ccc(OC(=O)CCNC(=O)c2ccccc2)cc1,0,0.15866321,19120 -275982,O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CC1,0,0.27992448,10600 -276002,O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1F,0,0.083566874,23157 -276032,COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)NC(C)CCc2ccccc2)c1,0,0.1173797,21826 -276037,O=S(=O)(c1ccc(Cl)nc1)N1CCC(Cc2ccccc2)CC1,0,0.20635717,15650 -276048,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.23695093,13435 -276054,CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1,0,0.16719407,18512 -276055,COc1ccc(CN(C)C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1,0,0.08864442,23010 -276057,CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1,0,0.22892426,14026 -276085,Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1C,0,0.1967292,16331 -276086,Cn1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.09635709,22769 -276089,COc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1OC,0,0.13541976,20753 -276107,Cc1cc(C)c(C)c(S(=O)(=O)N(C)CCc2ccccn2)c1C,0,0.24757408,12728 -276109,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Br)o1,0,0.2132938,15173 -276130,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)C(C)NC(=O)c2ccco2)c1,0,0.15939021,19062 -276135,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(F)c(Cl)c1,0,0.19394892,16552 -276143,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1C,0,0.18904094,16926 -276160,O=C(COC(=O)/C=C/c1ccccc1Cl)Nc1cccnc1Cl,0,0.18452409,17263 -276168,O=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.21827312,14798 -276184,N#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccccc1,0,0.108032405,22312 -276203,CC1CCCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3c(F)cccc3Cl)c2)C1,0,0.1394635,20481 -276204,Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.24953203,12599 -276212,Cc1cccc(C)c1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O,0,0.12445795,21425 -276250,CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.15087895,19730 -276259,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC1,0,0.15328693,19552 -276261,COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1,0,0.10136688,22592 -276269,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-],0,0.39256865,5697 -276274,Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1,0,0.32730022,8142 -276299,CCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc(O)cc1=O,0,0.2026273,15902 -276305,O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1,0,0.13599223,20710 -276308,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1=NCCS1,0,0.17915213,17651 -276320,CN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.12216282,21555 -276331,CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)ccc1OC,0,0.28261587,10428 -276332,COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CC1C,0,0.16449985,18702 -276337,Cc1cc(C(=O)OCC(=O)NC2CCCC(C)C2C)c(C)o1,0,0.1411516,20368 -276340,O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1Br,0,0.14752696,19964 -276347,CC(=O)c1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1,0,0.12605086,21332 -276351,Cc1cnc(C(=O)OCC(=O)N2C(C)CCCC2C)cn1,0,0.14475499,20134 -276358,O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCc1ccco1,0,0.2547922,12194 -276374,CC1CCCCC1NC(=S)NC(=O)c1ccccc1Cl,0,0.40143794,5399 -276375,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1,0,0.090469606,22958 -276392,COc1ccc(Br)c(C(=O)OCC(=O)N2CCc3ccccc32)c1,0,0.18187751,17446 -276400,CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.09707944,22751 -276441,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)c3c(c2)OCO3)c1,0,0.38695958,5871 -276446,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C,0,0.12621392,21321 -276449,Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)oc2ccc(F)cc12,0,0.24034142,13235 -276455,CCC(C)c1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccs2)cc1,0,0.10319833,22524 -276468,CC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1,0,0.12936103,21141 -276496,Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(N)=O,0,0.22555342,14274 -276498,CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1n[nH]c(=O)c2ccccc12,0,0.17095248,18234 -276499,CC(NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cccnc1,0,0.17056704,18266 -276530,CC(Sc1ncccn1)C(=O)NNC(=O)c1cccc(Cl)c1,0,0.23217063,13789 -276532,CCOc1ccccc1N1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O,0,0.16802803,18449 -276537,CC1CCCC(NC(=S)NC(=O)c2ccco2)C1C,0,0.22855103,14059 -276542,Cc1cc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c([N+](=O)[O-])cc1C,0,0.20270818,15895 -276555,O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccccc1C(F)(F)F,0,0.17647433,17872 -276559,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccncc1,0,0.22004944,14662 -276565,CCC1CCCCN1C(=O)COC(=O)c1cccs1,0,0.14430697,20160 -276581,CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,0.09241803,22898 -276585,COC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1,0,0.09506037,22817 -276587,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1,0,0.14956084,19822 -276604,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C,0,0.2562926,12102 -276617,CC(C)(CNCc1ccccc1)NS(=O)(=O)c1ccccc1,0,0.38188764,6034 -276624,O=C(COC(=O)Cc1c(F)cccc1Cl)NNC(=O)c1ccccc1,0,0.14829554,19914 -276631,CCN1CCN(C(=S)NC(=O)c2cccc(Br)c2)CC1,0,0.20954107,15423 -276636,O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCCCC1,0,0.1099417,22226 -276637,Cc1cc(NC(=O)COC(=O)c2cnccn2)ccc1Br,0,0.20772895,15547 -276640,Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc3ccccc3oc2=O)c1,0,0.33398348,7842 -276653,Cc1ccc(NC(=O)C=NOCC(=O)Nc2cc(C)cc(C)c2)cc1,0,0.26978898,11222 -276664,COc1ccc(Br)cc1S(=O)(=O)NCCc1cccs1,0,0.29077053,9959 -276667,O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(F)ccc1O,0,0.21791123,14839 -276674,COc1cccc(NC(=O)CN(C)C(=O)c2ccccn2)c1,0,0.19656596,16338 -276683,CS(=O)(=O)c1cccc(C(=O)OCCCC(=O)c2ccccc2)c1,0,0.16543137,18635 -276686,Cc1nn(C)c(C)c1NC(=O)COc1ccccc1C#N,0,0.2921735,9884 -276705,Cn1nnnc1SCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.4015891,5395 -276712,O=C1CSc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2N1,0,0.500335,3071 -276724,O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccccc2)CC1,0,0.19647734,16349 -276731,O=C(CCNS(=O)(=O)c1ccccc1)NNC(=O)COc1ccccc1F,0,0.21821189,14811 -276746,O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1ccccc1C(F)(F)F,0,0.21121942,15309 -276748,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O,0,0.20074545,16046 -276749,Cn1c(N)c(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(=O)n(C)c1=O,0,0.14391905,20185 -276754,O=C(COC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.083909154,23141 -276757,CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.13769792,20596 -276761,O=C(COC(=O)c1ccccc1Br)Nc1cccnc1Cl,0,0.21493417,15065 -276769,COc1cc(OC)c(C(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC,0,0.45362687,3989 -276781,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3Cl)CC2)cc1,0,0.21741824,14871 -276792,Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1,1,0.24015763,13247 -276793,COc1ccc(C(C)=O)cc1COC(=O)CCC(=O)c1cccs1,0,0.124925956,21405 -276806,CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccco1,0,0.0909594,22944 -276808,CC1CCCN(C(=O)COC(=O)c2cc(Br)ccc2O)C1,0,0.08276532,23180 -276812,CCOc1ccc(CCNC(=O)COC(=O)c2ccncc2)cc1OCC,0,0.14339872,20216 -276813,CSc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1,0,0.14284179,20255 -276817,CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1,0,0.18754832,17033 -276839,CC(C)COc1ccc(C(=O)NNC(=O)CCC(=O)c2cccs2)cc1,0,0.09361173,22865 -276842,CC(=O)c1c(OCC(=O)N(C)C2CCCCC2)ccc2c(C)cc(=O)oc12,0,0.24735373,12748 -276866,O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.11567584,21913 -276867,CN(C)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,0,0.22021471,14646 -276887,Cc1c(C(=O)OCc2nnc(-c3ccccc3)o2)oc2ccccc12,0,0.3117176,8888 -276901,CC(NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1,0,0.19285831,16645 -276921,CCN(CC(=O)NCc1cccs1)C(=O)Cc1ccc(C)c(C)c1,0,0.25049192,12518 -276953,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.113721535,22026 -276955,COCC(C)n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O,0,0.110120535,22218 -276958,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.14862454,19892 -276994,Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1F,0,0.17676945,17850 -276998,O=C1CN(C(=O)COC(=O)c2ccc(Br)o2)c2ccccc2N1,0,0.10786515,22319 -277005,Cc1ccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)cc1N,0,0.100239955,22628 -277006,CC(C)=CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.26260296,11700 -277012,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(Cl)nc1,0,0.08658097,23073 -277043,O=C(COc1ccc(Br)cc1)OCC(=O)N1CCOCC1,0,0.1162221,21885 -277072,O=C(Nc1ccccc1N1CCOCC1)C1CCCO1,0,0.239927,13258 -277085,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccc(F)c(F)c1F,0,0.03650922,23628 -277099,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.18345861,17324 -277119,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12,0,0.37606546,6219 -277120,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO,0,0.12939933,21136 -277123,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.13410555,20847 -277146,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.07438023,23355 -277157,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0,0.15173665,19669 -277166,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,0,0.06507158,23470 -277169,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@H](C)COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C,0,0.04414131,23610 -277172,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.08366081,23151 -277175,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO,0,0.13250104,20954 -277176,C=CC[C@@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1ccccc1,0,0.19318312,16621 -277186,C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.1481592,19921 -277196,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12,0,0.12863007,21179 -277200,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0,0.048271056,23595 -277210,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1,0,0.14200355,20309 -277246,O=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.16129726,18942 -277256,O=C1NC[C@@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.26560748,11486 -277270,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1,0,0.13952877,20475 -277271,O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.13244182,20960 -277286,CC(C)(C)[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,0,0.13066763,21076 -277290,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@H]2CCCN2C1=O)N[C@@H](CO)Cc1ccccc1,0,0.13244182,20961 -277292,O=C(C[C@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1,0,0.25057256,12513 -277295,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O,0,0.1165809,21871 -277302,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O,0,0.08638102,23076 -277314,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.09256506,22893 -277354,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.1217004,21582 -277372,C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1,0,0.07125435,23408 -277376,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NC[C@@H](c2ccccc2)OC1=O,0,0.09256506,22894 -277388,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O,0,0.1217004,21583 -277408,O=C1N[C@@H](c2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.1152768,21939 -277412,C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0,0.1119001,22146 -277428,O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1,0,0.13960597,20469 -277457,C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,0,0.08388434,23144 -277481,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.6214536,1367 -277482,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1,0,0.6214536,1368 -277494,CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O,0,0.1640853,18733 -277498,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O,0,0.097382456,22741 -277507,CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O,0,0.15190275,19655 -277535,O=C1NCCOC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1,0,0.16965345,18340 -277565,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO,0,0.10539796,22427 -277569,O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1,0,0.121040136,21621 -277586,O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO,0,0.06589069,23464 -277592,O=C1OC[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C\C[C@H]1Cc1ccc(F)cc1,0,0.12502801,21396 -277605,COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)(C)O)O4,0,0.6574146,1054 -277622,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.12852329,21184 -277643,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O,0,0.13347073,20888 -277647,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.11245672,22102 -277661,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O,0,0.21677727,14914 -277663,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NC(=O)CCC(F)(F)F)cccc2C1=O,0,0.13143481,21032 -277668,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)C4CC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.13992764,20444 -277672,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,0,0.15337133,19548 -277675,CCCC(C)C1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21,0,0.65692955,1058 -277704,O=C1CCN(Cc2ccccc2)C=C1c1ccc(Cl)cc1,0,0.4673317,3667 -277711,CON(C)C(=O)CC(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1,0,0.21423852,15114 -277789,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.05165871,23583 -277795,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.052946575,23574 -277798,C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1,0,0.08216673,23195 -277801,COc1cc(OC)cc(-c2cc(=O)c3cc(C#CCCO)ccc3o2)c1,0,0.6782964,867 -277815,CN(C)c1ccc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)cc1,1,0.86945826,108 -277818,CN(C)c1ccc(/C=C2\Oc3ccc(C#Cc4cccc(N)c4)cc3C2=O)cc1,1,0.88831073,76 -277847,CS(=O)(=O)c1ccc(-c2sc3ccccc3c2C(=O)NCCCN2CCOCC2)cc1,0,0.47115925,3577 -277882,c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1,0,0.7201543,603 -277892,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.1259923,21335 -277901,C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0,0.42335096,4782 -277938,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.092966095,22879 -277957,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1,0,0.060274787,23524 -277965,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2,0,0.1001231,22634 -277970,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.13195479,20989 -277972,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,0,0.2128559,15207 -277978,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.06944579,23428 -277996,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.071189925,23410 -278008,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O,0,0.12458022,21422 -278017,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1,0,0.24529554,12883 -278051,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1,0,0.15527432,19400 -278064,COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.10654598,22373 -278109,CNC[C@H]1Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C,0,0.20715003,15587 -278115,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.1717096,18193 -278129,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.07769151,23292 -278142,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.09639692,22765 -278148,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O,0,0.24733418,12751 -278153,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0,0.072182514,23394 -278157,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)C3CC3)cccc2C1=O,0,0.12951522,21128 -278170,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O,0,0.10389284,22492 -278187,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)O3)cc1,0,0.07535613,23331 -278195,COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1,0,0.34639576,7318 -278221,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2,0,0.12478872,21411 -278227,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.062379666,23502 -278248,Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@@H](C)CO)C3=O)cc1,0,0.062386822,23501 -278250,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.20065098,16053 -278261,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.3220308,8392 -278262,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccccc1,0,0.33916476,7621 -278269,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O,0,0.051943004,23580 -278284,Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.047366604,23600 -278307,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.0647769,23473 -278320,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.072182514,23395 -278354,CNC[C@H]1Oc2c(NS(=O)(=O)c3cccs3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C,0,0.1658138,18610 -278397,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1,0,0.06779355,23445 -278408,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.08389473,23142 -278427,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.05652692,23554 -278431,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.06891934,23433 -278459,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Cc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.14422297,20168 -278467,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,0,0.24860936,12659 -278472,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.07260594,23385 -278491,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.08450281,23127 -278492,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.113476895,22041 -278500,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O,0,0.088024825,23031 -278513,CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2,0,0.16866952,18408 -278520,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O,0,0.07270655,23383 -278524,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O,0,0.31799912,8571 -278546,O=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.13067067,21075 -278563,COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC,0,0.21268015,15215 -278573,COCCCN(C(=O)c1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1,0,0.41448456,5031 -278586,CCCOc1ccc(CSc2nnc(CCC)n2N)cc1,0,0.12678407,21292 -278588,CCCCN1C2CCCC1CC(NC(=O)c1ccc(OC)c(OC)c1)C2,0,0.21479216,15073 -278601,COc1ccccc1-n1c(CNc2c(C)cccc2C)nnc1SCC(=O)N1CCOCC1,0,0.1083233,22301 -278614,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CCOc1ccccc1,0,0.2646052,11555 -278625,CC(=O)NC1(c2ccccc2)CCN(Cc2nnnn2C(C)(C)C)CC1,0,0.20614971,15665 -278631,CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1,0,0.16776076,18470 -278671,Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)n2C)c1,0,0.11547871,21923 -278685,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1,0,0.2405983,13216 -278687,CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccoc1C,0,0.16545592,18633 -278694,Cc1ccc(-n2ncc3c(=O)n(Cc4cccnc4)cnc32)cc1,0,0.35595107,6935 -278731,Cc1cc(C)nc(SCc2ccc(C(=O)O)o2)n1,0,0.18191537,17444 -278741,Nc1sccc1C(=O)c1ccc(Cl)cc1,0,0.39643136,5561 -278753,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.427098,4694 -278813,C=CCOc1ccc(CNc2nn[nH]n2)cc1,0,0.33359936,7860 -278826,COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1,0,0.44535738,4194 -278834,Cn1nnnc1SCC(=O)NCc1ccco1,0,0.13540412,20754 -278845,CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(CC)c32)ccc1OCCN1CCOCC1,0,0.28216028,10458 -278883,CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1,0,0.17688847,17837 -278888,Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccncc2)cc1,0,0.6667083,957 -278889,O=C(CC(c1ccccc1)c1ccccc1O)NCCN1CCOCC1,0,0.2634839,11635 -278907,COC(=O)CSc1nnc(-c2cccnc2)n1-c1cc(OC)cc(OC)c1,0,0.17013161,18305 -278938,O=C(NCC1CCCO1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2,0,0.15055807,19755 -278987,CCOC(=O)c1sc(SCC(=O)Nc2ccc(N(C)C)cc2)nc1N,0,0.19501339,16466 -279012,CCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,0,0.08977078,22976 -279013,O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1,0,0.120229505,21664 -279030,Cc1ccc(C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1,0,0.16415268,18728 -279033,CCOc1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)cc1OCC,0,0.16797343,18455 -279038,COc1ccc(CCN2CC(C(=O)NCC(c3ccccc3)N(C)C)CC2=O)cc1OC,0,0.19949803,16123 -279063,O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cc(F)ccc1F,0,0.08138091,23210 -279066,O=C(NC1CCC(O)CC1)c1ccc(Br)o1,0,0.16422726,18722 -279069,Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3cccnc3)c2)c1,0,0.221866,14502 -279070,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.1522388,19625 -279087,COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1,0,0.15201275,19645 -279090,CC1CN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC(C)O1,0,0.17935598,17632 -279100,O=C(NC(=S)N1CCCCC1CO)c1cccs1,0,0.39488715,5617 -279109,CC(NC(=O)NC(=O)c1ccc(F)cc1)C1CC1,0,0.17357421,18074 -279112,Cn1nnnc1SCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,0,0.10913547,22269 -279122,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccc(F)cc1,0,0.16544254,18634 -279138,Cc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1,0,0.15391168,19515 -279150,O=C(COC(=O)C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13932073,20490 -279153,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1,0,0.12412168,21444 -279155,CCC(=O)c1ccc(OCC(=O)Nc2nc(C)cs2)cc1,0,0.16727431,18505 -279180,CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.10384406,22494 -279198,COc1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1,0,0.22547399,14280 -279199,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1,0,0.10767308,22328 -279209,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1,0,0.07718706,23305 -279222,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-],0,0.6561883,1063 -279232,O=C(NN=Cc1c(F)cccc1F)c1ccccc1NS(=O)(=O)c1cccs1,0,0.47513753,3509 -279233,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1,0,0.13115902,21052 -279251,COc1ccc(C)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.32007757,8491 -279254,COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.17733702,17795 -279270,C=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C,0,0.34560478,7346 -279275,O=C(CSc1ncnc2sccc12)N1CCCCC1,0,0.14500359,20119 -279279,O=C(OCC(=O)N1CCCCCC1)c1cccnc1Cl,0,0.15248902,19608 -279299,COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC)cc2OC)cc1,0,0.17757176,17778 -279309,O=C(NNC(=O)C1CC1)c1ccc(F)cc1F,0,0.081305526,23212 -279315,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1cc(F)c(F)c(F)c1F,0,0.2575088,12024 -279333,CN(C(=O)COC(=O)c1ccc2ccccc2n1)c1ccccc1,0,0.19865932,16185 -279354,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NN2CCOCC2)c1C,0,0.38388017,5970 -279366,O=C(COC(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2,0,0.10942277,22253 -279367,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1ccccc1,0,0.1804618,17564 -279370,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1,0,0.18106556,17512 -279391,O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1,0,0.13210616,20980 -279394,CCC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1,0,0.270403,11182 -279401,Cc1ccc(C2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1,0,0.17538606,17948 -279416,O=C(COC(=O)c1n[nH]c2ccccc12)NCCc1ccccc1,0,0.15076503,19737 -279432,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.27526852,10852 -279438,Cc1cc(C)n2c(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nnc2n1,0,0.15728688,19231 -279452,COc1cccc2cc(C(=O)OCC(=O)N3CC(C)OC(C)C3)c(=O)oc12,0,0.17227045,18157 -279478,O=C(COC(=O)c1cccc(Br)c1)NCC1CCCO1,0,0.14821897,19916 -279480,Cc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1,0,0.5729065,1946 -279481,CN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1,0,0.15525317,19401 -279490,O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.26231477,11717 -279497,Cc1ccccc1C(=O)OCC(=O)NCc1ccco1,0,0.13431795,20832 -279503,N#C/C(=C\c1ccccc1)C(=O)NNS(=O)(=O)c1ccc(Br)cc1,0,0.515256,2841 -279508,O=C(CCNS(=O)(=O)c1ccccc1F)OCc1ccccc1Cl,0,0.18508074,17216 -279518,O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.36006746,6790 -279523,O=C(COC(=O)COc1ccc(Br)cc1)NC1CCCC1,0,0.14818734,19919 -279527,CC1CC(C)CN(C(=O)COC(=O)COc2ccc(C#N)cc2)C1,0,0.06350812,23490 -279541,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O,0,0.086500764,23075 -279562,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,0,0.08928397,22988 -279572,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC,0,0.12299256,21507 -279589,CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccnc2Cl)c1,0,0.19089195,16783 -279591,O=C(Cn1c(NCCO)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16577266,18615 -279593,COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,0,0.3143267,8767 -279604,CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O,0,0.18806334,16988 -279606,CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.15455247,19456 -279614,CCC1CCCCN1C(=O)CSc1n[nH]c(N)n1,0,0.12062359,21648 -279655,COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1,0,0.32440835,8282 -279663,O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.24259189,13075 -279671,CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccc(Br)o2)cc1,0,0.13652882,20668 -279678,CC1CCN(C(=O)COC(=O)c2cccs2)CC1,0,0.1513205,19703 -279687,O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1c(F)cccc1F,0,0.28463504,10316 -279691,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.23365034,13690 -279692,O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(Cl)cc1F,0,0.21791862,14838 -279694,O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.46154347,3808 -279706,NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1,0,0.1836175,17312 -279714,COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2ccccc2)c1,0,0.2979677,9601 -279718,COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1,0,0.16140454,18937 -279735,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CC3)c2)c(C)c1,0,0.20445625,15780 -279736,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,0,0.35777846,6875 -279746,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2oc1=O,0,0.4228874,4800 -279751,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.14201835,20306 -279759,O=C(COC(=O)c1ccccc1O)NCc1ccco1,0,0.25000197,12566 -279771,O=C(COC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.11251431,22099 -279778,Cc1ccccc1OCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2,0,0.16434066,18712 -279784,O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.17087662,18240 -279795,CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc32)n1,0,0.08217682,23194 -279801,Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1,0,0.086713314,23068 -279804,Cc1cc(C)cc(C(=O)NCC(=O)NCCCn2ccnc2)c1,0,0.10277096,22546 -279819,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22190465,14501 -279820,COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3ccccc3F)CC2)c1,0,0.09860543,22694 -279851,Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1,0,0.11598035,21900 -279872,C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1,0,0.16196312,18897 -279873,CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18800771,16992 -279875,COc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,0,0.23903091,13301 -279878,CC(C)Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccco1,0,0.21822666,14806 -279897,COc1cc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl,0,0.44458228,4215 -279900,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15035273,19770 -279905,COc1ccc(Cl)cc1C(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.30413142,9271 -279907,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CC1,0,0.17436792,18023 -279908,CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,0,0.08660253,23070 -279922,Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.18791468,17003 -279927,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(F)cc1F,0,0.18103613,17516 -279929,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1,0,0.21503896,15054 -279978,CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1,0,0.20473738,15757 -279981,CCN(C(=O)CSc1nc(C)c(C)c(C)n1)C1CCS(=O)(=O)C1,0,0.24889891,12637 -279993,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O,0,0.17315681,18110 -280000,CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2C)cc1Br,0,0.44485876,4209 -280029,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccccc1C#N,0,0.2121289,15241 -280034,NC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1,0,0.16025572,19008 -280043,Cc1cc(NC(=O)COC(=O)c2ccccc2NCCO)no1,0,0.1290941,21151 -280044,COc1ccccc1CNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O,0,0.12799536,21214 -280047,NS(=O)(=O)c1cccc(NC(=O)COC(=O)CC2Sc3ccccc3NC2=O)c1,0,0.2012481,16002 -280053,CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1,0,0.17855394,17708 -280056,Cn1c(N)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O,0,0.144748,20135 -280061,C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)C2CC=CCC2C1=O,0,0.14513825,20114 -280064,O=C(COC(=O)Cc1ccc(Br)cc1)NCC1CCCO1,0,0.16331506,18792 -280073,COc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O,0,0.19109002,16764 -280076,C[C@@H](C(=O)Nc1ccccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O,0,0.1558038,19359 -280078,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.35850385,6848 -280079,Cc1ccc(S(=O)(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.3024508,9365 -280080,Cc1ccc(SCC(=O)NC(=O)c2ccccc2Br)c(C)c1,0,0.14216769,20297 -280096,CCCC(NC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1,0,0.19140762,16743 -280103,CN(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1,0,0.18816908,16986 -280118,CCOC(=O)C1CCCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)C1,0,0.109948374,22225 -280119,O=C(NCCCN1CCCC1=O)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.3313016,7959 -280133,Cc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1S(=O)(=O)N1CCOCC1,0,0.0758168,23327 -280144,O=C(COC(=O)CC1CC2CCC1C2)NCc1ccc(Cl)cc1,0,0.061233018,23514 -280147,COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.47239602,3555 -280149,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)ccc1Cl,0,0.05106522,23587 -280156,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.37828723,6136 -280157,CC(C(=O)OCC(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O,0,0.10576297,22407 -280165,COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(N)(=O)=O,0,0.21826749,14800 -280175,CCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,0,0.32087997,8445 -280196,O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)c2ccccc2N1,0,0.17548724,17939 -280201,O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1,0,0.31692845,8634 -280209,CCN(CC(=O)NC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.14259467,20267 -280219,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1F,0,0.1919669,16704 -280254,Cn1c(CC(=O)NNC(=O)c2ccc(Cl)nc2)nc2ccccc21,0,0.31176293,8883 -280263,O=C(COC(=O)Cc1ccc(Br)cc1)NCc1cccs1,0,0.24483943,12918 -280265,COc1ccc(-n2nnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1,0,0.0690065,23431 -280304,CCC(=O)N(c1nnc(SCC(=O)c2ccc[nH]2)s1)C1CC1,0,0.13471848,20803 -280312,CCOc1ncccc1C(=O)Nc1ccccc1N1CCOCC1,0,0.3287627,8074 -280322,CCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1,0,0.18755856,17030 -280327,Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2Cl)s1,0,0.18128732,17492 -280332,O=C(CSc1nc2ccccc2o1)NC1CCS(=O)(=O)C1,0,0.2087381,15479 -280339,O=C(CSc1nncn1-c1ccccc1F)NC1CC1,0,0.11285612,22077 -280346,CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(C)ccc2C)CC1,0,0.13642995,20676 -280364,COc1cc(OC)cc(C(=O)NCC(=O)OC(C)C(=O)NC(C)C2CC3CCC2C3)c1,0,0.07321486,23370 -280377,CC(=O)Nc1ccc(C(=O)COC(=O)Cc2ccsc2)c(F)c1,0,0.17989351,17601 -280382,CN(C)C(CNC(=O)c1ccc2nccnc2c1)c1ccco1,0,0.19361867,16577 -280397,Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.19084412,16788 -280405,CC(NC(=O)COC(=O)C1CC1C)c1cccc(Cl)c1,0,0.19969462,16113 -280410,Cc1nc(SCC(=O)NCC2CCCO2)c2c(C)c(C)sc2n1,0,0.1556987,19367 -280426,O=C(CSc1ncnc2sccc12)NC1CCS(=O)(=O)C1,0,0.13884652,20528 -280427,C=CCn1cnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.10950235,22248 -280433,O=C(COc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1,0,0.30012107,9477 -280446,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl,0,0.409516,5165 -280479,O=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC1CC1,0,0.17073913,18253 -280485,COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.23401436,13667 -280503,O=C(CCCOC(=O)c1ccc(O)cc1)c1ccccc1,0,0.18208426,17428 -280513,CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0,0.1506327,19749 -280521,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.21127734,15305 -280522,CCC(C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1)c1ccccc1,0,0.3828746,6013 -280547,CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1,0,0.25646323,12095 -280560,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCOCC1,0,0.18059243,17552 -280603,Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1,0,0.13192816,20996 -280610,Cc1ccc(NC(=O)C(C)OC(=O)CSc2ccccc2)cc1,0,0.12579693,21352 -280615,CSc1ccc(Cl)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1,0,0.33386865,7845 -280620,COC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1,0,0.09812784,22715 -280633,CCCC(CNC(=O)COC(=O)C1=NNC(=O)CC1)c1ccc(Cl)cc1Cl,0,0.2572323,12047 -280655,CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N1CCCC1,0,0.21695642,14902 -280656,Cc1ccc(OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c([N+](=O)[O-])n1,0,0.41067734,5133 -280665,CCN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20943129,15426 -280684,O=[N+]([O-])c1cccc(S(=O)(=O)N2CN(c3ccc(Br)cc3)c3nc4ccccc4nc32)c1,0,0.6034352,1572 -280686,O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.17666605,17859 -280699,O=C(N/C(=C/c1ccccc1Cl)C(=O)N1CCOCC1)c1ccccc1,0,0.12739687,21255 -280706,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.38298273,6009 -280743,COc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1,0,0.18138534,17476 -280757,C=CCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1,0,0.21309991,15186 -280760,Cc1nn(CC(=O)NCC2CCCO2)c(C)c1S(=O)(=O)N(C)C,0,0.1258636,21345 -280761,Cc1nc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2s1,0,0.34231454,7477 -280762,O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)c1ccc[nH]1,0,0.15090355,19729 -280771,O=C(COC(=O)c1ccco1)Nc1ccc(Cl)cn1,0,0.12778556,21232 -280803,COc1cccc(CNC(=O)COC(=O)c2ccc(Cl)s2)c1,0,0.24983269,12579 -280825,CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.23183702,13815 -280835,CC(=NNC(=O)c1ccc2nc[nH]c2c1)c1ccc(Br)cc1,0,0.7038772,680 -280837,COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c(OC)c1,0,0.5401258,2437 -280874,CCc1cccc(C)c1NC(=O)COC(=O)CSCc1ccccc1,0,0.13785067,20586 -280885,O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccccc1,0,0.22363767,14408 -280889,O=C(COC(=O)CSc1ccccc1)Nc1ccc(F)cc1F,0,0.12266595,21524 -280907,Cc1cc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)o1,0,0.24408853,12976 -280926,COc1ccc(Cl)cc1C(=O)NNC(=O)CNC(=O)c1ccc(C)s1,0,0.1748923,17986 -280928,CC(NC(=O)COc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,0,0.18462034,17254 -280930,NS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1,0,0.10789475,22318 -280932,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.23123887,13864 -280938,Cn1c(N)c(C(=O)COC(=O)Cc2ccccc2F)c(=O)n(C)c1=O,0,0.117064394,21847 -280940,Cc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)no1,0,0.1402119,20431 -280941,O=C(CSc1nncs1)NNC(=O)c1ccccc1Br,0,0.14624651,20045 -280946,O=C(COC(=O)C1=COCCO1)Nc1cc(Cl)c(Cl)cc1Cl,0,0.2611434,11781 -280948,O=C(COC(=O)CNC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.07941637,23247 -280990,CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCC1,0,0.19466822,16498 -281004,O=C(CNC(=O)C1CC1)Nc1ccc(F)c(F)c1F,0,0.08166404,23202 -281017,O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CC1,0,0.18158883,17460 -281051,Cc1csc(SCC(=O)NC2CCS(=O)(=O)C2)n1,0,0.15520607,19403 -281059,O=C(COc1ccccc1[N+](=O)[O-])NCC1COc2ccccc2O1,0,0.25791156,11992 -281060,O=C1CN(S(=O)(=O)c2cc(Br)ccc2Br)CCN1,0,0.23292957,13739 -281065,O=C(NCc1ccco1)c1cc(S(=O)(=O)NC2CC2)ccc1Br,0,0.13219176,20970 -281067,O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1,0,0.169858,18327 -281075,CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O,0,0.14632432,20038 -281094,O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1F,0,0.19288565,16643 -281096,CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])ccc1=O,0,0.24483564,12919 -281098,Cn1cccc1C1CCCN1CC(=O)Nc1ccc(F)c(F)c1F,0,0.09070082,22949 -281114,O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1C(=O)CSC1=O,0,0.15616593,19334 -281137,CC(NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1,0,0.21267773,15216 -281153,CC(=O)Nc1ccc(SCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.19238597,16673 -281158,O=C(COC(=O)CCSc1ccc(F)cc1)NCc1ccc(F)cc1,0,0.1948003,16491 -281195,Cn1cnnc1SCC(=O)Nc1ncc([N+](=O)[O-])s1,0,0.3185289,8550 -281198,O=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cn1,0,0.16208887,18890 -281209,CC1CCCC(NC(=O)COc2ncnc3ccccc23)C1C,0,0.19768642,16258 -281226,O=C(COC(=O)C1CC2C=CC1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br,0,0.073575966,23365 -281233,COc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc(OC)c1OC,0,0.7223271,590 -281253,Cc1cc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)no1,0,0.3203983,8470 -281259,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)s1,0,0.24285728,13056 -281260,CC(=O)c1cccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c1,0,0.1302834,21096 -281264,CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,0,0.3360786,7744 -281268,COc1cc(C(=O)NNC(=O)CCOc2ccccc2)cc(OC)c1OC,0,0.29061,9965 -281272,N#Cc1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1,0,0.21931823,14723 -281278,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(=O)[nH]c2ccccc12,0,0.2265812,14204 -281279,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.20161697,15979 -281280,COc1cccc(NC(=O)COC(=O)C2CC2)c1,0,0.13164853,21017 -281289,COc1ccccc1CCC(=O)OCC(=O)NCc1ccc(OC)c(OC)c1,0,0.15185219,19658 -281355,CCN(C(=O)COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.33231765,7924 -281357,O=C(Cn1nc(-c2ccccc2)oc1=O)OCC(=O)c1ccccc1,0,0.15837122,19149 -281377,COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(Cc3ccccc3)C(C)=O)CC2)cc1,0,0.09839926,22701 -281383,CC1CC(C)CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C1,0,0.05928847,23536 -281389,COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1,0,0.23320231,13724 -281394,CC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(F)c1,0,0.12579446,21353 -281411,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccccc1,0,0.22089817,14579 -281415,Cn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O,0,0.23124374,13863 -281421,COc1cccc(CNC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1,1,0.1918077,16715 -281442,CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.19852526,16202 -281449,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1,0,0.08562537,23093 -281453,CN(C)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,0,0.23391259,13672 -281475,COc1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1,0,0.2316911,13826 -281482,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(OC)c(OC)c1,0,0.25207183,12401 -281498,COc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,0,0.19857909,16194 -281505,CCC(C)c1ccccc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.30854392,9040 -281510,O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.2477347,12718 -281511,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(F)cc1F,0,0.24848467,12672 -281513,CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2OCC)sc(C(=O)N(CC)CC)c1C,0,0.18946083,16894 -281514,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1,0,0.22613275,14236 -281528,CCN(C(=O)C(C)OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1ccccc1,0,0.13787168,20584 -281532,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1,0,0.115090504,21947 -281536,O=C1CN(S(=O)(=O)c2cccc(Br)c2)CCN1,0,0.12178668,21575 -281539,CC(C)C(NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccccc1,0,0.21078904,15341 -281561,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C,0,0.24897124,12633 -281563,COc1ccccc1C(=O)NCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1,0,0.112516895,22098 -281570,O=C(CSc1cccc[n+]1[O-])Nc1ccc(Br)cc1Br,0,0.27589163,10819 -281590,CCOc1cc(C(=O)OC(C(=O)NC(=O)NC)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.06661947,23458 -281605,Cc1noc(C)c1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl,0,0.2789307,10647 -281620,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CS(C)(=O)=O)cc1,0,0.20635308,15651 -281629,O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NNC(=O)c1ccccc1F,0,0.10327132,22520 -281658,Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3ncnn3c2C)cc1C,0,0.17286026,18122 -281695,CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.3298644,8021 -281705,C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2scc(-c3ccccc3)c2c1=O,0,0.27578515,10824 -281707,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1,0,0.14090365,20380 -281722,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1,0,0.21654458,14939 -281727,Cc1ccc2nc(SC(C)C(=O)NC3CCCC3)[nH]c2c1,0,0.16888393,18398 -281762,C[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N1C(=O)C2CC=CCC2C1=O,0,0.30500516,9226 -281771,COc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.12674533,21294 -281778,CC1CC1C(=O)OCC(=O)NC(=O)c1ccc(C(C)(C)C)cc1,0,0.23487027,13614 -281780,N#Cc1cccc(S(=O)(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.1636075,18768 -281789,CC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1,0,0.13106534,21055 -281803,Cc1ccc(C(=O)NCC(=O)N2CCCN(C)CC2)cc1C,0,0.09781794,22728 -281838,Cc1cccc(C(=O)OCC(=O)N2CCCCCC2)c1C,0,0.13051017,21082 -281839,O=C(COC(=O)C1CC1)NCCc1ccccc1,0,0.121340044,21604 -281842,COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC,0,0.19643018,16352 -281847,C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O,0,0.3730715,6335 -281848,CC1CC(C)CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C1,0,0.07206505,23396 -281863,Nc1nc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]1,0,0.24046059,13225 -281867,COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,0,0.33806014,7659 -281870,O=C(OCC(=O)N1CCOCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.2603132,11834 -281879,COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1,0,0.120332226,21656 -281885,COC(=O)c1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.244521,12953 -281888,O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-],0,0.12871756,21175 -281889,CCCCN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.082470536,23185 -281893,COc1ccc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1,0,0.14772846,19951 -281912,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.14125988,20357 -281926,O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccnc1)c1ccco1,0,0.18682677,17082 -281930,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1OC,0,0.11402297,22005 -281938,CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)c1,0,0.19742303,16287 -281939,CC12CC3CC(C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2,0,0.21005534,15396 -281948,Cc1cc(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)c(C)o1,0,0.32762593,8131 -281955,CC1CCCC(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)C1C,0,0.14476754,20132 -281957,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.109236404,22260 -281968,O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccccc1,0,0.10699928,22358 -281976,Cc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)CCC3,0,0.3033492,9315 -281978,O=C(OCC(=O)N1CCOCC1)c1ccccc1OCc1ccccc1Cl,0,0.1642835,18718 -281992,Cc1ccc(NC(=O)COC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1,0,0.16384074,18744 -282005,O=C(O)COc1ccccc1C=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1,0,0.4064315,5255 -282008,CC(NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1,0,0.13896583,20519 -282025,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2OCC)CC1,0,0.11305384,22065 -282033,COc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.13508959,20773 -282034,CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.18428202,17275 -282047,CC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1,0,0.17919393,17645 -282050,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc[nH]2)cc1,0,0.19054265,16815 -282084,CN(Cc1ccccc1)C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1,0,0.10914071,22268 -282087,CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3oc2=O)C1,0,0.08125493,23215 -282115,O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.45512593,3949 -282132,COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1,0,0.14938356,19834 -282145,COc1ccc(CC(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC,0,0.13248444,20956 -282146,COc1cc(Br)c(CC(=O)NNC(=O)c2ccc(F)cc2)cc1OC,0,0.22442874,14350 -282147,CC(OC(=O)C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.098680645,22691 -282151,Cc1sc2ncnc(NS(=O)(=O)c3ccc(Cl)cc3)c2c1C,0,0.459734,3852 -282155,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(F)c(F)c1F,0,0.11106195,22181 -282161,CCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.07395466,23361 -282169,CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1OC,0,0.46878728,3631 -282171,O=C1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,0,0.25061315,12508 -282193,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])o1,0,0.43726432,4413 -282194,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1S(=O)(=O)N1CCOCC1,0,0.23667154,13455 -282199,COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2c[nH]c3ccccc23)C(C)C)c1,0,0.19489656,16476 -282200,O=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)NC(=O)NCc1ccco1,0,0.25914815,11925 -282212,O=C(NCCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cl,0,0.112374485,22115 -282218,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCOCC1,0,0.13684162,20648 -282224,NC(=S)NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1,0,0.5590087,2135 -282226,Cc1ccc(NC(=O)CNNC(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-],0,0.28973183,10007 -282227,O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccc(F)c(F)c1F,0,0.111811444,22150 -282237,NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,0,0.15001202,19792 -282249,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1,0,0.34061673,7560 -282257,CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)C1,0,0.114575796,21972 -282258,COc1ccc(NC(=O)CNc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1,0,0.2586978,11945 -282266,COc1ccccc1OCC(=O)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1,0,0.16117474,18951 -282281,COc1ccc(NC(=O)COC(=O)C23CC4CC(CC(NC(C)=O)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1,0,0.11425305,21991 -282288,Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1,0,0.14663468,20025 -282291,CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccco2)c1,0,0.24705167,12769 -282308,COc1cccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c1,0,0.09747802,22734 -282323,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)Cc2cccs2)cc1,0,0.2982086,9588 -282329,O=C(CCNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1,0,0.16604336,18588 -282330,CC(=O)Nc1cccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1,0,0.27089393,11145 -282342,COc1cc(CC(=O)OCC(=O)NC2CCCCCC2)cc(OC)c1OC,0,0.174015,18048 -282350,CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)NC(=O)NC1C,0,0.06813275,23440 -282357,COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc(F)cc2)ccc1OC(F)F,0,0.17566884,17931 -282359,CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccccc2F)cc1,0,0.17083068,18243 -282360,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.27893794,10646 -282362,Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2c(C)nn(C)c2C)c1C,0,0.16292265,18814 -282372,Cc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1,0,0.18105024,17515 -282379,O=C(CNC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc(Br)cc1,0,0.1667077,18542 -282382,COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC,0,0.23156478,13837 -282383,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2=NNC(=O)CC2)c1,0,0.30631214,9153 -282387,Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)nn12,0,0.26032105,11833 -282403,Cc1ccc(NC(=O)CN2C(=O)NC(C)(CC(C)C)C2=O)cc1F,0,0.14114983,20369 -282413,CC1CCC2(CC1)NC(=O)N(CC(=O)N1c3ccccc3CC1C)C2=O,0,0.15601245,19341 -282429,NC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1,0,0.12484425,21408 -282433,CCCn1nc(C(=O)NNC(=O)c2ccc(C)c(C)c2)c2ccccc2c1=O,0,0.3296949,8028 -282446,CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.25809634,11983 -282487,COc1ccc(CCNC(=O)COC(=O)c2cccn2C)cc1,0,0.10886455,22280 -282493,O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16479181,18675 -282500,COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1,0,0.1814455,17470 -282506,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3ccccc3c2)n1,0,0.10885366,22281 -282513,Cc1cc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c([N+](=O)[O-])cc1C,0,0.22360358,14411 -282516,CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O,0,0.28924623,10031 -282518,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc(F)cc1,0,0.27761546,10723 -282538,Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.1770585,17818 -282555,CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,0,0.05843029,23542 -282558,Cc1cc(C)n2nc(SCC(=O)N3CCCC(C)C3)nc2n1,0,0.0798019,23237 -282581,COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1,0,0.2707157,11161 -282591,Cc1ccc(F)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.49638203,3138 -282599,Cc1ccc(CNC(=O)C2CSC3(C)CCC(=O)N23)cc1,0,0.093782805,22854 -282604,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1ccccc1F,0,0.105352946,22430 -282618,COc1cc(OC)cc(C(=O)NNC(=O)CCNC(=O)c2ccc(Br)cc2)c1,0,0.25438133,12234 -282636,Cc1ccc(C)c(C(=O)CCC(=O)NNC(=O)c2cccs2)c1,0,0.169097,18387 -282660,CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSCc2c(C)noc2C)c1,0,0.10520753,22435 -282667,CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccsc1,0,0.18910539,16920 -282670,Cc1ccc(NC(=O)CNc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1,0,0.25690526,12067 -282684,O=C(O)C(Cc1ccccc1)N=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.36506233,6617 -282693,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1C,0,0.32665366,8176 -282708,COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)C(C)NC(N)=O)c2)cc1,0,0.24888632,12639 -282714,CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C,0,0.39265883,5694 -282717,C=CCNc1oc(-c2cccc(F)c2)nc1C#N,0,0.40399158,5326 -282722,C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,0,0.19283019,16648 -282731,COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,0,0.14485988,20126 -282748,CCOc1cc(NC(=S)Nc2cccc(C)c2)c(OCC)cc1NC(=O)CC(C)C,0,0.5037621,3015 -282751,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)C3CCCC3)N2C=C1,0,0.13189635,21000 -282763,CCCCCCCCCC(=O)O,0,0.19904657,16153 -282775,C=C(C)C(O)COc1c2occc2c(OC)c2ccc(=O)oc12,0,0.46734402,3666 -282780,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CCC=C(C)C,0,0.6276802,1312 -282788,COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.036234483,23629 -282809,Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2,0,0.05718027,23549 -282816,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O,0,0.09140278,22931 -282818,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O,0,0.28452882,10326 -282826,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,0,0.22860955,14054 -282863,COC(=O)c1ccc(CNC(=O)Cn2cnc3c(SC)nc(N)nc32)cc1,0,0.3724301,6364 -282878,Cc1ccc(NC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1C,0,0.4856265,3325 -282883,COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4c(C)noc4C)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0,0.028716387,23635 -282920,COCCN(CCOC)S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,0,0.25293237,12338 -282948,Oc1ccccc1Cl,0,0.317794,8587 -282966,CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C,0,0.102235295,22563 -283021,Cc1cc(C)c2nc(SCC(=O)N3CCCCC3)c(C#N)cc2c1,0,0.45643535,3924 -283026,CN1C(=O)N(C)C2(CC1(C)C)CC(C)(C)N(C)C(=O)N2C,0,0.18482348,17231 -283037,CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N,1,0.43739143,4409 -283042,COc1ccc(CNC(=O)CSc2ncnc3nc[nH]c23)cc1,0,0.2644495,11565 -283061,O=C(c1ccc(Cl)cc1)C12CN3CN(CN(C3)C1)C2,0,0.34095043,7546 -283092,C=Cn1c(C(=O)O)cc(CC)c1-c1ccccc1,0,0.20458753,15769 -283122,CCCCn1nnnc1SCC(=O)Nc1ccc(F)cc1,0,0.061387487,23512 -283137,CC(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,0,0.4330806,4537 -283184,COc1cc(C)c(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1,0,0.25767648,12014 -283188,CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)N1CCCc2ccccc21,0,0.076783575,23311 -283196,CCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1,0,0.15633734,19321 -283204,CCOc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1,0,0.4744851,3521 -283207,CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0,0.21267419,15217 -283211,N#Cc1ccccc1Cn1cc(C(=O)c2ccco2)c2ccccc21,0,0.40228504,5373 -283217,COC(=O)c1cc(/C=C/c2ccccc2)on1,0,0.6905879,778 -283218,CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1,0,0.7417261,512 -283222,CCCC1(C(=O)OCC)NC(c2cc(OC)c(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21,0,0.17924295,17639 -283240,Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCCN1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.26783097,11334 -283247,Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3Br)CC2)c1,0,0.48208162,3378 -283272,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1,0,0.1681948,18436 -283280,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc4c(c3)OCO4)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.058691695,23540 -283282,Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.07920782,23254 -283294,CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.22146931,14541 -283308,CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1,0,0.24201858,13112 -283309,Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1,0,0.17727266,17800 -283318,COc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1OC,0,0.14261924,20265 -283341,CC(C)(C)[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1,0,0.14543378,20094 -283356,CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O,0,0.26025966,11837 -283368,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C,0,0.41585538,4985 -283406,CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.15194912,19650 -283423,C[C@]12CCC3C(C1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C,0,0.36474544,6632 -283427,C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)[C@H](O)CC12,0,0.56222695,2082 -283436,C[C@]12CC[C@H](N)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,1,0.2881651,10101 -283453,CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1,0,0.06271534,23497 -283468,COc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC,0,0.23379785,13679 -283470,N#Cc1cnc(SCCc2ccccc2)nc1N,0,0.22535865,14291 -283477,COc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1,0,0.3636553,6669 -283484,CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,0,0.11880633,21742 -283504,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(C)cc2)c1,0,0.16257092,18845 -283505,CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.10618936,22388 -283521,Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1,0,0.1853615,17195 -283540,CCOC(=O)c1cnc2ccc(Br)cc2c1NCC(C)O,0,0.31352228,8808 -283548,CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,0,0.21531343,15034 -283565,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O,0,0.31253082,8847 -283575,C[C@]12CCC3C(CC[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)C1CCC2=O,0,0.25375876,12281 -283588,C[C@]12C[C@H](O)[C@@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,0,0.36055136,6778 -283612,CCCCCCN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,1,0.29261187,9857 -283614,C[C@]12CC[C@@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)[C@H](F)CC12,0,0.4194962,4881 -283615,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2NC(=O)CCC(=O)O,0,0.28840357,10081 -283626,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc(C(N)[C@@H](C)CC)nn3)CC2)n1,0,0.037351843,23627 -283632,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1,0,0.04353873,23613 -283639,C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(CN)nn3)CC2)n1,0,0.049730223,23590 -283649,CC(C)N(C(=O)CSc1nnc(NC(=O)C2CCC2)s1)C(C)C,0,0.11311375,22059 -283669,COCc1nnc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)s1,0,0.20033734,16079 -283672,CN(c1ccccc1C(=O)O)S(C)(=O)=O,0,0.115099445,21946 -283707,CCCCCc1nc2ccccc2c(=O)n1N,0,0.276278,10801 -283714,COC(=O)CNc1n[nH]c(=S)[nH]c1=O,0,0.13929996,20491 -283742,CC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.16825822,18430 -283747,c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1,0,0.3996508,5451 -283761,COc1ccccc1OCCSc1ncnc2nc[nH]c12,0,0.34908837,7214 -283762,Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1,0,0.47156772,3571 -283770,COc1cc(NC(=O)N2CCOCC2)cc(OC)c1,0,0.16052875,18991 -283771,Cc1[nH]c2ccccc2c1/C=N/n1cnnc1,0,0.29546052,9725 -283802,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,0,0.26876035,11279 -283814,CCOc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.15533511,19394 -283821,COc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1OC,0,0.45910078,3868 -283833,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.17605907,17899 -283848,CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)c1,0,0.13156474,21025 -283884,COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.3134294,8811 -283887,Cc1cc(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)n2ncnc2n1,0,0.33570567,7761 -283915,CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)c1,0,0.16339017,18788 -283930,CCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.20060396,16056 -283944,CS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,0,0.20454922,15772 -283949,CCOc1cc(C)nc(N2CCN(C3CCCCC3)CC2)n1,0,0.24577254,12861 -283955,Nc1nc2c(s1)C(=O)CCC2,0,0.08486395,23114 -283975,CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1,0,0.18089521,17529 -283988,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)Nc2cccnc2)c(C)c1,0,0.2600737,11852 -283990,CN(C)c1nc(Oc2ccc(N)cc2)nc(N(C)C)n1,0,0.36660814,6574 -283991,CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1,0,0.23124677,13861 -284004,Cc1cc(C)cc(N2CCN(C(=O)N3CCOCC3)CC2)c1,0,0.2955352,9720 -284025,O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1,0,0.31641048,8654 -284028,Cc1ccccc1OCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1,0,0.13303302,20918 -284035,COc1cccc(-n2nnnc2SCC(=O)NCc2ccco2)c1,0,0.20268561,15896 -284039,Cc1ccc(-c2[nH]n3c(=O)c4c(nc3c2C)CCCC4)cc1,0,0.49036217,3260 -284048,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1,0,0.29785028,9606 -284065,CCCn1c(SCC(N)=O)nnc1-c1ccco1,0,0.11405036,22004 -284069,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.04852486,23592 -284071,N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,0,0.91706526,38 -284072,CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1,0,0.17767754,17771 -284105,O=C(O)C1CCCN1c1ncccn1,0,0.22292422,14445 -284113,CC(=O)N=c1sc2ccccc2n1C,0,0.42758143,4684 -284123,CCCCCCCCCCCCCCCC(O)C(N)CO,0,0.30983093,8976 -284134,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0,0.43449935,4492 -284144,O=C(O)c1ccccc1S,0,0.13367982,20877 -284163,CC1=CC(C)C(COC(N)=O)(COC(N)=O)C(C)C1,0,0.24743281,12742 -284166,COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,0,0.20157583,15985 -284200,CC(=O)N[C@H]1C[C@@H]1c1ccccc1,0,0.2854586,10253 -284203,Cn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O,0,0.120261624,21661 -284216,Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCCc1ccccc1,0,0.30489933,9230 -284233,CCOC(=O)CCCCC(=O)NC(CO)C(=O)NC,0,0.14732243,19979 -284241,Cn1c(=O)c2c(nc(NCC(O)CO)n2CCc2ccccc2)n(C)c1=O,0,0.123016395,21505 -284263,CCC(C)Nc1nc(OC)nc(N(C)C#N)n1,0,0.15880446,19107 -284275,CCCN(CC#CCO)CCC,0,0.28720358,10155 -284287,Cc1cccc(OCc2nc(C)cc(=O)[nH]2)c1,0,0.466928,3677 -284327,CN1C(=O)c2ccc(N(C)C)cc2C1=O,0,0.48529288,3327 -284329,N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2,0,0.38400677,5966 -284334,COC(=O)CN1C2(C#N)CCCCC2CC2CCCCC21C#N,0,0.26756924,11349 -284362,Cc1cc(C)nc(N(C#N)CC(=O)N(c2ccccc2)C(C)C)n1,0,0.5278523,2639 -284369,CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1,0,0.18165465,17455 -284392,CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,0,0.40857553,5197 -284399,Cc1cc2ncn(N)c2cc1C,0,0.3495755,7182 -284405,CC(C)Cc1n[nH]c(=O)[nH]1,0,0.40870294,5195 -284407,Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)n1,0,0.33759537,7681 -284410,N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCC2,0,0.46426484,3730 -284424,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)o1,0,0.28473186,10312 -284430,Cc1ccc(Cn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.40174088,5388 -284435,CCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1,0,0.20931944,15435 -284436,CCOC(=O)C(NC(=O)c1ccccc1)(N1CCOCC1)C(F)(F)F,0,0.18850622,16960 -284438,CCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OCC)n(C)c1=O,0,0.14812712,19926 -284454,C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0,0.2485259,12668 -284484,COc1ccc(OC)c(N=C(C)C2=C(O)COC2=O)c1,0,0.376718,6194 -284485,c1ccc(CCNc2ncnc3c2cnn3-c2ccccc2)cc1,1,0.63075393,1285 -284494,C/C(Cl)=C/Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O,0,0.37928262,6109 -284500,CCOC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)(C(=O)OCC)C(F)(F)F,0,0.22744519,14152 -284510,O=C(Oc1ccccc1C(=O)N1CCOCC1)c1cccc(Br)c1,0,0.21040453,15373 -284523,COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2,0,0.56642425,2030 -284536,Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C,0,0.1354562,20749 -284547,O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccccc1Cl,0,0.23537216,13579 -284550,CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F,0,0.17009556,18308 -284592,CCCCCCS(=O)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)CCCCCC,0,0.20557597,15698 -284594,CCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N,0,0.44027135,4327 -284599,CCCC(=O)Nc1sc2c(c1C#N)CCCC2,0,0.3725767,6360 -284610,CSc1nc(NC(C)=O)nc(C)c1Cl,0,0.30997974,8967 -284619,CSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1,0,0.37572885,6236 -284631,O=C(O)c1sccc1S(=O)(=O)c1ccccc1,0,0.11960957,21695 -284633,COCc1[nH]nc2c1C(c1sccc1C)C(C#N)=C(N)O2,0,0.4780156,3452 -284646,CCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC,0,0.22432911,14355 -284653,CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl,0,0.24757174,12729 -284682,CCCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,0,0.42093998,4844 -284697,CCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl,0,0.22287808,14449 -284721,CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F,0,0.19482963,16487 -284740,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.07845048,23270 -284741,CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21,0,0.16058463,18985 -284756,Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2,0,0.663526,990 -284758,Cc1ccc(-n2[nH]c(C)c(C=Nc3cc(C)ccn3)c2=O)cc1,0,0.59992653,1614 -284772,N/C(CCCN1CCCCC1)=N/O,0,0.36140418,6747 -284785,CCOC(=O)NC(Nc1nnc(C)s1)(C(=O)OCC)C(F)(F)F,0,0.18402304,17288 -284800,COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2,0,0.64117336,1180 -284811,N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2,0,0.23363194,13695 -284815,CCOC(=O)c1c(N)sc2c(NC(C)=O)cccc12,0,0.3735995,6318 -284837,C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC3,0,0.3281724,8102 -284845,COC(=O)c1nnc(-c2ccccc2)c(-c2ccccc2)n1,0,0.41507205,5018 -284847,CSc1nc(N2CCOCC2)c2ccccc2n1,0,0.34452382,7400 -284855,CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1,0,0.33800665,7661 -284862,CC(C)C(=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.05775456,23546 -284916,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,0,0.12032632,21657 -284934,Cc1ccc(Nc2cccccc2=O)cc1,0,0.3510457,7125 -284972,Nc1ccc2ncccc2c1,0,0.2624378,11706 -285014,CCCCc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2,0,0.22890504,14030 -285021,CCCCOc1ccccc1C(=O)NCCCC(=O)O,0,0.16503505,18657 -285068,Cc1cccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)c1,0,0.4152508,5013 -285073,O=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1,0,0.35603622,6933 -285085,COCCOCCOCCC(=O)NC1CC2CCC1(C)C2(C)C,0,0.17711642,17812 -285092,CC1(C)CCN(Cc2ccccc2)C1CC#N,0,0.25054827,12514 -285093,CC(C)(C)c1cccc(/C=N/O)c1O,0,0.6112969,1474 -285094,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCCCC1,0,0.37005,6450 -285098,CCCCCOc1ccccc1C(=O)NCC(=O)O,0,0.12953763,21126 -285101,OCc1ccnc2c(O)cccc12,1,0.70758843,665 -285168,CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccoc3)c2CO1,0,0.73246527,557 -285169,CCN(CC)Cc1cc(CC(C(N)=O)C(N)=O)ccc1OC,0,0.1640705,18734 -285209,Clc1ccc2nc3ccccn3c2c1,0,0.3605734,6776 -285224,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2F)n1,0,0.52556705,2677 -285247,CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CS1,0,0.3276507,8129 -285278,Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1,0,0.41910467,4892 -285305,Cc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1,0,0.35250163,7069 -285325,COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1,0,0.40259168,5362 -285338,CN1C(=O)NC(c2ccccc2)C2=C1CN(c1cccc(C(F)(F)F)c1)C2=O,0,0.4119855,5100 -285355,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCc2ccccc21,0,0.31234324,8859 -285376,CCC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.27275717,11012 -285391,COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1,1,0.9146094,41 -285397,CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2C)c1=O,0,0.14296068,20245 -285440,CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1,0,0.27978355,10607 -285454,Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccccc1,0,0.2506731,12502 -285457,O=c1c2ccccc2ncn1Cc1ccco1,0,0.30445257,9257 -285458,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F,0,0.9310039,29 -285460,C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21,1,0.7249951,581 -285468,Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)n1,0,0.41543958,5003 -285476,CCOC(=O)C1CCCCN1Cc1ccc(OC)c(OC)c1OC,0,0.17335334,18086 -285477,O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2,0,0.25376222,12280 -285482,CC(NC(=O)NC(N)=O)(C(F)(F)F)C(F)(F)F,0,0.27814168,10692 -285499,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,0,0.56762874,2014 -285500,C=CCn1c(SCCCCCC)nc(O)cc1=O,0,0.16036165,19001 -285534,CC(C)COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,0,0.12928593,21143 -285535,COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCC(C)(C)C1,0,0.19985367,16102 -285549,CCCCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O,0,0.119550556,21703 -285558,CC1N/C(=C\C(=O)c2ccccc2)N(O)C1(C)C,0,0.29880565,9550 -285596,CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C,0,0.60141695,1593 -285617,CC(O)Cn1ccccc1=N,0,0.27286017,11003 -285637,CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1,0,0.18522705,17206 -285651,Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.58235496,1827 -285669,COc1ccc(C2(CN(C(C)=O)C(C)=O)CCCC2)cc1OC,0,0.16557582,18627 -285686,O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O,0,0.12580302,21350 -285697,OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12,0,0.46418458,3733 -285728,CCC(=Nc1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O,0,0.24099872,13185 -285751,CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21,0,0.43342385,4526 -285775,Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C,0,0.45960423,3857 -285776,CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1,0,0.29767224,9618 -285783,N#CCSc1nnc(N)s1,0,0.07075266,23416 -285810,CC(C)Oc1nc(-c2ccccc2O)nc2ccccc12,0,0.50954854,2930 -285827,CCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21,0,0.13809094,20564 -285843,O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cccnc1,0,0.176114,17895 -285847,CCC(NC(=O)NCCCn1ccnc1)(C(F)(F)F)C(F)(F)F,0,0.21430545,15110 -285877,Nc1ccc2oc(-c3ccccc3Cl)nc2c1,0,0.44866684,4107 -285878,CCCCn1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,0,0.23713447,13422 -285883,O=C(CN1C(=O)c2ccccc2C1=O)N1CCOCC1,0,0.062686235,23498 -285897,Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.40025413,5436 -285901,O=S(=O)(NCc1cccnc1)c1cccc2nsnc12,0,0.18263814,17378 -285920,CCC(NC(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F,0,0.22160023,14522 -285932,COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2C)c1,0,0.63466835,1245 -285959,C=CCn1c(O)c(C=Nc2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O,0,0.64842176,1124 -285961,COc1ccccc1-n1c(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O,1,0.36304972,6691 -285963,O=C(O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1O,0,0.47197372,3566 -285971,Cc1ccc(-c2ccc(/C=N/c3ncn[nH]3)o2)cc1Cl,0,0.70266753,694 -285983,Cc1cc(C)c(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c(C)c1,0,0.46288943,3769 -285994,CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,0,0.18477385,17238 -286023,COC(=O)C(NC(=O)c1ccccc1)(Nc1nccs1)C(F)(F)F,0,0.2947846,9757 -286033,CC(C)(NO)/C(=N/O)c1cccs1,0,0.39615944,5571 -286041,ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21,0,0.58716613,1768 -286045,O=C1[C@@H]2[C@H](C(=O)N1n1cnnc1)[C@H]1C=C[C@@H]2C1,0,0.15016389,19782 -286078,COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc(OC)c1OC,0,0.42471662,4754 -286106,CCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1,0,0.30333945,9317 -286108,CC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.21313044,15183 -286129,CCCCNc1cc(C)nc(NCc2ccccc2)n1,0,0.39279425,5686 -286136,CC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,0,0.27950096,10623 -286137,CCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1,0,0.24305858,13047 -286139,Clc1ccc(Cl)c(-c2ccc(/C=N/c3ncn[nH]3)o2)c1,0,0.75707906,440 -286162,Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12,0,0.46141338,3811 -286163,CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccco2)cc1,0,0.22025913,14641 -286164,Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2,0,0.3734474,6324 -286176,COc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1,0,0.5272324,2650 -286190,CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,0,0.51876634,2782 -286204,CC1(C)OC(=O)C(=CNc2ccccc2F)C(=O)O1,0,0.5819536,1834 -286249,Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0,0.41736948,4934 -286259,CCCc1nnc(SCc2ccc(OCC)cc2)n1N,0,0.15157637,19678 -286267,CCOC(=O)CN/C(C)=C(/C#N)C(N)=O,0,0.17928703,17637 -286292,COC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1,0,0.26344237,11639 -286326,C=CCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S,0,0.283085,10404 -286331,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1,0,0.24525243,12889 -286350,CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1,0,0.56526005,2041 -286357,COc1ccc(C2C(C#N)=C(C)NC3=C2C(=O)c2ccccc23)cc1,0,0.91410756,42 -286364,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,0,0.1810101,17520 -286394,O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCCCCC2)CC1,0,0.2509247,12484 -286403,N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N,0,0.26992044,11213 -286405,COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC,0,0.5936367,1698 -286452,COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cc(Br)ccc21,0,0.23486888,13615 -286461,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.7188018,611 -286469,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,0,0.51615477,2824 -286487,COc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.38678753,5879 -286495,CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3C(C)C)ccc2OC)cc1,0,0.34850892,7239 -286506,COc1cc(=O)n(C)c2cc(N(C)C)ccc12,0,0.45657164,3920 -286512,CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)c(OC)c2)S1,0,0.28386283,10369 -286517,COc1ccc(Cl)cc1N=Cc1c(O)cc(C)oc1=O,0,0.52981615,2605 -286532,CCc1nc2sc(C)cc2c(=O)n1CCO,0,0.35365203,7031 -286544,COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O,0,0.7880547,316 -286576,Cc1occc1C(=O)OCC(=O)Nc1ccc(F)cc1,0,0.18361972,17311 -286577,C=CCN=C(NC#N)SCC(=O)NC(C)(C)C,0,0.3308227,7979 -286582,COc1cccc(CN2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1,0,0.27437428,10907 -286588,C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.379219,6112 -286611,COc1ccccc1C1/C(=C(/O)c2ccc(C)cc2)C(=O)C(=O)N1CCN1CCOCC1,0,0.2704753,11175 -286624,Cc1ccc(Cl)c(OCC(O)CN(CCO)CCO)c1,0,0.32654908,8186 -286632,CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1,0,0.6349633,1243 -286659,O=C(Nc1c(Cl)cccc1Cl)C1CCC1,0,0.24042645,13228 -286707,CC1CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC(C)O1,0,0.18804449,16989 -286747,CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1,0,0.58819544,1763 -286767,COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1,0,0.382561,6019 -286798,COC(=O)c1ccc(Cn2c(O)c(N=O)c3ccccc32)o1,0,0.44354573,4233 -286808,COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2,0,0.42767024,4680 -286833,COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1,0,0.27058968,11167 -286859,CCCSc1nc(C)c(CC(=O)OCC)c(=O)[nH]1,0,0.091121085,22941 -286907,C=CCn1c(SCC(N)=O)nnc1-c1cccc(Br)c1,0,0.17058241,18264 -286908,COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)C(C)C)cc1OC,0,0.37294266,6345 -286916,CCOc1ccc(Br)cc1CC(=O)O,0,0.14288339,20254 -286927,COc1ccccc1N1CCN(C2CCN(C(=O)c3cccs3)CC2)CC1,0,0.2509135,12485 -286938,CCn1cnc2sc(-c3ccccc3)cc2c1=O,0,0.4317193,4575 -286963,COCCNc1oc(-c2ccc(F)cc2)nc1C#N,0,0.3018081,9404 -286973,Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1,0,0.4353688,4463 -286986,CNc1oc(-c2ccc(Cl)cc2)nc1C#N,0,0.3923637,5704 -286998,CCCn1nc(Oc2nc(SC)nc(N(C)C)n2)ccc1=O,0,0.28917307,10039 -287008,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2)cc1,0,0.25821823,11980 -287019,CC(C)Cn1c2c(c(O)c(C(=O)Nc3ccc(F)cc3)c1=O)CCCC2,0,0.2707329,11159 -287024,Fc1ccc(CNc2ncnc3c2cnn3-c2ccccc2)cc1,0,0.5827524,1822 -287046,CCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,0,0.30921766,9006 -287051,CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccccc2)CCO1,0,0.29418486,9783 -287063,COc1ccc(NC(=O)C(C)Oc2ccc(/C(C)=N\O)cc2)cc1,0,0.21796218,14831 -287075,CCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1,0,0.088986225,22998 -287090,COc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1,0,0.25685924,12069 -287115,Cc1ccc(C2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1,0,0.23618189,13494 -287117,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C1=COCCO1,0,0.37349236,6322 -287123,Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1,0,0.61983484,1387 -287142,C=CCn1c(-c2cc(OC)cc(OC)c2)n[nH]c1=S,0,0.29836684,9581 -287147,N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCC1,0,0.31715116,8620 -287150,COc1ccc(-n2ncc3c(NCC(C)C)ncnc32)cc1,0,0.4418612,4287 -287181,Nc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1,0,0.32245874,8370 -287195,COCCNc1oc(-c2ccc(C)cc2)nc1C#N,0,0.33688632,7710 -287202,COC(=O)CC1SC(=O)NC1=O,0,0.17327057,18097 -287213,C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1,0,0.314488,8757 -287219,N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCn1ccnc1,0,0.35506758,6970 -287222,COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1,0,0.5738688,1934 -287225,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O,0,0.5919994,1712 -287241,Cn1c(CN2CCCCC2)c(C#N)c2ccccc21,0,0.32634953,8202 -287253,CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,0,0.38332555,5993 -287255,Cn1cc(Br)c(C(=O)NC2CCCCC2)n1,0,0.25529063,12165 -287264,c1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1,0,0.48963055,3272 -287267,O=C(CC1SC2=NCCN2C1=O)Nc1ccccc1,0,0.09936337,22661 -287278,COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C,0,0.066974446,23454 -287291,COc1ccccc1OCc1nc(C#N)c(NCc2ccco2)o1,0,0.44092134,4312 -287293,Fc1ccccc1-c1nc(N2CCCCC2)c2ccccc2n1,0,0.59963775,1620 -287296,COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c(OC)c1,0,0.2986386,9564 -287302,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(OC)cc12,0,0.44445226,4219 -287309,CCOC(=O)CSCc1c(C#N)c2ccccc2n1C,0,0.33239925,7920 -287315,COc1cccc(-c2nc(N3CCC(C)CC3)c3ccccc3n2)c1O,0,0.6696473,931 -287341,CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCOCC3)c2cc1OC,1,0.6342851,1250 -287354,Cn1c(CSc2ccccc2)c(C#N)c2ccccc21,0,0.4944842,3174 -287362,Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.32300323,8347 -287366,COc1ccc(CCNc2oc(COc3ccc(F)cc3)nc2C#N)cc1,0,0.39035365,5764 -287370,CC(=N\O)/C(CN(C)C)=N/O,0,0.4015844,5396 -287384,COC(=O)c1c(-n2cnnn2)sc(C)c1C,0,0.29753932,9625 -287424,CCCSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1,0,0.36702558,6550 -287433,CCOC(=O)C(CC(=O)O)N1CCCCC1,0,0.17755309,17780 -287439,Fc1ccccc1-c1nc(NCCCN2CCOCC2)c2ccccc2n1,0,0.59964067,1619 -287459,N#CC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C1Nc2ccccc2N1,0,0.5816096,1841 -287473,CC1=C(c2ccc(Cl)cc2)[N+](=O)C(C)(C)N1[O-],0,0.34406105,7413 -287481,CCOC(=O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.31801033,8570 -287508,CN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1,0,0.6786859,865 -287558,Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1,0,0.54100925,2422 -287571,CCC1SC2=NC(C)=C(C(=O)OC)C(c3cccs3)N2C1=O,0,0.16596736,18597 -287582,CCCOc1ccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC,0,0.17043231,18286 -287583,CCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,0,0.1888255,16938 -287585,C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)cc1,0,0.26861608,11286 -287608,CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0,0.23186581,13811 -287663,Nc1nc(-c2ccccc2Br)cs1,0,0.38009742,6084 -287670,Oc1ccccc1-c1nc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1,0,0.4585257,3878 -287738,CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2,0,0.40326515,5344 -287745,COc1ccc(C2NC3=C(CCC3)C3(C#N)C(OC)(OC)N=C(N)C23C#N)cc1,0,0.45067585,4069 -287770,Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.2048638,15745 -287771,CCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,0,0.24653791,12812 -287778,O=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.2787983,10659 -287793,CCCCCCN=C(C)c1c(O)n(CCCC)c(=O)[nH]c1=O,0,0.1399146,20445 -287798,COc1ccc(-c2n[nH]c(C)c2-c2ccc(Cl)cc2)c(O)c1OC,0,0.70807904,662 -287799,CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1,0,0.16618451,18576 -287833,CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC,0,0.14989927,19801 -287835,COc1nc(N(C)C)nc(N(OC)S(=O)(=O)c2ccccc2Cl)n1,0,0.32325318,8338 -287840,C=CCOc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1,0,0.21448627,15095 -287853,COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C,0,0.14567529,20078 -287858,CCOc1ccccc1-n1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,0,0.27901426,10642 -287879,C=CCn1c(O)c(C(C)=Nc2cc(OC)ccc2OC)c(=O)[nH]c1=O,0,0.3461138,7328 -287888,CCOc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,0,0.4586354,3876 -287915,CCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O,0,0.16104482,18958 -287933,COc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1,0,0.31704903,8625 -287955,CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1CC,0,0.14531544,20104 -287966,COc1ccc(-c2nnc3n2N=C(C)CS3)cc1OC,0,0.42576095,4723 -287991,COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1,0,0.6885163,788 -288010,COc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.20417894,15801 -288013,COc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC,0,0.2754869,10840 -288018,COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1,0,0.24627867,12824 -288049,CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccccc1,0,0.30613503,9160 -288065,CCOC(=O)C1CCCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)C1,0,0.15346369,19544 -288069,COc1nnc(-c2ccc(N3CCOCC3)c(NC(C)=O)c2)c2ccccc12,0,0.37996635,6089 -288072,COc1ccc2c(c1)[nH]c1c(=O)n(CC3CCCO3)cnc12,0,0.33042958,7998 -288073,Cc1nnc(SCCn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.07939702,23248 -288074,Cc1ccc2cc(CNC(C)C)c(=O)[nH]c2c1,0,0.46144924,3810 -288095,COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O,0,0.22268973,14459 -288103,CC(=NCc1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.16767944,18476 -288107,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N,0,0.19341284,16601 -288120,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,0,0.28009042,10591 -288132,CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3,0,0.30535316,9206 -288135,c1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1,0,0.47330916,3539 -288140,O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12,0,0.6626024,1003 -288144,CCC(=NCc1ccco1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.3045437,9250 -288152,O=C(c1cccs1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.19559483,16423 -288158,Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2,0,0.2963106,9690 -288160,O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1c1ccc(Cl)c(Cl)c1,0,0.22669671,14195 -288170,COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N,0,0.9763256,7 -288177,C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cnccn1,0,0.21107914,15320 -288181,CC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)[nH]c(=O)[nH]c1=O,0,0.20090276,16032 -288184,CC1=Nn2c(nnc2-c2ccccn2)SC1,0,0.32298073,8348 -288191,CCN(CC)CCCN=Cc1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O,0,0.3539309,7019 -288224,CCOC(=O)COn1c(SCC(=O)OCC)nc2ccccc2c1=O,0,0.11878417,21745 -288231,COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.47580028,3497 -288233,CC(=NCc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O,0,0.19301003,16637 -288238,c1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1,0,0.20575225,15684 -288248,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC,0,0.7907388,302 -288250,CCCCn1c(O)c(C(C)=Nc2ccc(OCC)cc2)c(=O)[nH]c1=O,0,0.2929219,9847 -288253,O=C(Cn1cc(/C=N/O)c2ccccc21)N1CCOCC1,0,0.25459552,12215 -288254,COC(=O)c1[nH]c2cc(OC)ccc2c1N,0,0.4788664,3433 -288267,CCc1nc(N)c(C#N)c(-c2cccnc2)c1C,0,0.48434195,3338 -288268,c1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,0,0.31028673,8956 -288280,COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C,0,0.1187289,21748 -288286,Cc1cc(/C=N\O)c(C)n1-c1ccncc1,0,0.4154577,5001 -288302,COc1cccc(OC)c1-c1nn2c(-c3ccccc3Cl)nnc2s1,0,0.7779611,354 -288304,COc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1,0,0.31772137,8591 -288335,COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccco3)SC2)c1,0,0.62264735,1355 -288337,COc1cccc(OC)c1-c1nn2c(-c3ccco3)nnc2s1,0,0.57183623,1956 -288370,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1OC,0,0.43458778,4489 -288411,Cc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1,0,0.24871778,12649 -288444,COc1ccc(C(C#N)Nc2ccccc2OC)cc1,0,0.4142725,5035 -288453,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1,0,0.19544159,16436 -288480,O=C(CN1CCN(CCO)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.21657933,14931 -288488,CCC(=NCCO)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.1894683,16893 -288492,c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1,0,0.3079704,9067 -288518,CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0,0.19404064,16543 -288522,COc1ccc(CCn2c(O)c(C=NCCCO)c(=O)[nH]c2=O)cc1OC,0,0.2284097,14075 -288534,CCOc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1,0,0.43663213,4437 -288562,Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.1963182,16361 -288567,CN(C)C(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1,0,0.07931393,23250 -288568,Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1,0,0.29375008,9813 -288572,CCN(CC)C(=O)COn1c(SCC(=O)N(CC)CC)nc2ccccc2c1=O,0,0.07944167,23245 -288578,CC(=NC1CCN(Cc2ccccc2)CC1)c1c(O)n(C)c(=O)n(C)c1=O,0,0.15643042,19311 -288588,Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(F)cc1)N2,0,0.25918892,11920 -288593,CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N,0,0.16143362,18935 -288594,CC(=NCCCO)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22004732,14663 -288631,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOCCO)C2c2ccccc2)cc1,0,0.3014704,9415 -288632,Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCCCC1,0,0.1531203,19561 -288658,NC(=O)/C(=N\O)c1ccccc1,0,0.1987939,16175 -288659,Cn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1,0,0.110183336,22215 -288664,COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1,0,0.18793172,17001 -288669,COc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1,0,0.54382074,2368 -288678,Cc1ccc(OCC(=O)N(C)CCc2ccccn2)cc1,0,0.19101635,16773 -288707,COc1ccccc1-c1nnc2sc(COc3ccccc3)nn12,0,0.3496571,7180 -288721,C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1,0,0.24024269,13240 -288738,COc1ccccc1-c1nnc2sc(C3CCCCC3)nn12,0,0.4060803,5267 -288746,C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1,0,0.22459325,14338 -288757,O=C(c1ccc(=O)oc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.24496771,12910 -288762,Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1,0,0.41104516,5124 -288774,CC(=NCC1CCCO1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.20468615,15759 -288775,COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC,0,0.25946388,11900 -288800,CCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3,0,0.15148465,19687 -288812,CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1,0,0.42539236,4735 -288828,CCCNc1oc(-c2cccc3ccccc23)nc1C#N,0,0.570905,1972 -288882,COC(=O)[C@H](C)NC(=O)NC1CCCc2ccccc21,0,0.19193448,16707 -288883,CCOC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F,0,0.26173592,11746 -288890,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1C,0,0.14223833,20295 -288906,CCCn1c(CNC(=O)c2ccccc2)nc2ccccc21,0,0.2647831,11541 -288910,COCc1[nH]nc2c1C1(C(=O)Nc3ccc(F)cc31)C(C#N)=C(N)O2,0,0.28426212,10339 -288922,CCCOC(=O)C1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3,0,0.08456813,23126 -288923,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCOCC1,0,0.27294385,10994 -288937,Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2Cc1cccc(Br)c1,0,0.2214867,14537 -288975,CCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O,0,0.15799437,19183 -288998,COc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1,0,0.16936009,18365 -288999,Cc1cc(C)n(-c2ncnc3c2oc2ccccc23)n1,0,0.45007616,4082 -289001,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)C3c2ccco2)cc1,0,0.51330584,2876 -289013,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccco1,0,0.18004031,17590 -289026,CCCN1C(=O)C2(/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21,0,0.35818738,6856 -289043,COc1ccc2[nH]cc(C(=O)CN3CCC(C)CC3)c2c1,0,0.15368047,19531 -289059,Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1,0,0.122439094,21535 -289071,C[C@H](NC(=O)NCc1cccs1)C(=O)O,0,0.21896091,14751 -289073,C[C@H](NC(=O)Nc1ccc2c(c1)OCCO2)C(=O)O,0,0.20746441,15567 -289138,C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15656418,19302 -289176,O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.23086075,13890 -289185,COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)C)cc1,0,0.15518628,19405 -289206,COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1,0,0.19811328,16232 -289209,O=C(CCC(=O)N1CCCC1)Nc1nnc(C(F)(F)F)s1,0,0.113778085,22023 -289231,CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1,0,0.30842713,9044 -289243,NC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1,0,0.58674747,1772 -289250,CCc1ccccc1NC(=O)N[C@@H](C)C(=O)OC,0,0.17916189,17650 -289254,C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1,0,0.6595694,1032 -289272,CN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1,0,0.37426686,6295 -289276,CC1CN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC(C)O1,0,0.17698626,17824 -289290,CC(C)COC(=O)C1[C@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3,0,0.07840753,23272 -289292,COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1,0,0.5140139,2865 -289301,Cc1nc(SCC(=O)Nc2cccc(F)c2)c2oc3ccccc3c2n1,0,0.4796734,3415 -289313,O=C(c1ccccc1F)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.20379467,15826 -289314,Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1,0,0.6404041,1189 -289317,COC(=O)Cn1ccc(N(C)C)c(C#N)c1=O,1,0.20240171,15920 -289328,CCCCc1[nH]nc2c1C1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2,0,0.3533184,7040 -289346,COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1,1,0.96644753,9 -289349,COc1cccc2[nH]c3c(=O)n(CCN(C)C)cnc3c12,0,0.24926367,12619 -289362,CCCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21,1,0.8201136,225 -289369,COc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,0,0.19662985,16334 -289374,c1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1,0,0.5885354,1757 -289387,Cc1nc(SCC(=O)NCc2ccco2)c2oc3ccccc3c2n1,0,0.5620981,2083 -289411,CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1,0,0.17871474,17691 -289431,Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1,0,0.07462378,23350 -289452,COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC,0,0.32501513,8259 -289456,Oc1[nH]c2ccccc2c1C1=NCCCC1,0,0.44253123,4266 -289468,COC(=O)c1nc(N)sc1-c1ccccc1,0,0.25460967,12210 -289482,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1cccnc1,0,0.28445598,10329 -289490,Cc1nc(SCC(=O)Nc2ccccc2)c2oc3ccccc3c2n1,0,0.48740825,3298 -289494,Cc1cccc2cc(COC(=O)c3ccccc3)c(=O)[nH]c12,0,0.32557815,8233 -289537,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccc(Cl)cc1,0,0.6434784,1163 -289554,O=C(CSc1ncnc2c1oc1ccccc12)c1cccs1,0,0.35533074,6960 -289592,COc1cc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc(OC)c1OC,0,0.49394926,3182 -289595,C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.14025007,20427 -289614,Cc1nc(-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cs1,0,0.17441295,18022 -289616,O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1ccccc1F,0,0.17062773,18260 -289633,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1,0,0.17458275,18012 -289641,CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1,0,0.1365596,20664 -289642,CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1,0,0.29398173,9793 -289651,O=C(O)C1Sc2[nH]c(=O)sc2C2c3cc(Cl)ccc3OC(=O)C12,0,0.46689454,3679 -289683,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,0,0.077073604,23307 -289691,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.3017234,9406 -289695,CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(Br)c1,0,0.28397405,10360 -289701,CNCc1cc2ccc(C)cc2[nH]c1=O,0,0.329317,8048 -289708,Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)C1c1ccncc1,0,0.18536164,17194 -289742,CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2,0,0.45681563,3914 -289747,CCOc1ccc(NC(=O)CC2CC(C)(C)OC2=O)cc1,0,0.21707807,14888 -289749,N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCn1ccnc1,0,0.38542297,5928 -289801,O=C(c1ccco1)n1c(=S)nc2ccccn21,0,0.25000176,12567 -289813,Cc1cccc2cc(COC(=O)COc3ccccc3)c(=O)[nH]c12,0,0.27886462,10650 -289818,COC(=O)[C@@H](NC(=O)NC(C)CCc1ccccc1)C(C)C,0,0.064019345,23483 -289834,CCOC(=O)CC1=Nc2ccccc2NC(=O)C1,0,0.2276113,14141 -289875,Cc1cccc2cc(COC(=O)C3CCCCC3)c(=O)[nH]c12,0,0.17320393,18105 -289876,Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.28925332,10029 -289882,OCCCNCc1cccc2ccccc12,0,0.3623562,6716 -289886,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1,0,0.2594686,11899 -289890,CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC,0,0.24972665,12586 -289897,CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,0,0.3074742,9088 -289906,COc1ccc(C2(C(=O)O)CCCC2)cc1,0,0.31151745,8897 -289951,CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0,0.17604405,17901 -289969,CCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccc(OC)cc1,0,0.17102236,18226 -289974,COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1,0,0.4797007,3414 -289978,CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2Cl)CC3=O)C1,0,0.502782,3026 -290002,CC1(C)CC(=O)c2cnc(NCC3CCCO3)nc2C1,0,0.16476348,18681 -290012,O=S(=O)(CCCc1ccccc1)c1ncn[nH]1,0,0.40346164,5338 -290016,COc1ccc(CCNC(=O)CSc2ncnc3c2oc2ccccc23)cc1OC,0,0.21374992,15139 -290027,CCOC(=O)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,0,0.1379854,20577 -290030,CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12,0,0.34291014,7452 -290031,O=C(c1ccccn1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,0,0.30715844,9100 -290043,COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.12292471,21511 -290046,COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2,0,0.54425305,2362 -290058,CCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O,0,0.37209657,6377 -290068,COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1,0,0.21761425,14859 -290073,O=C1CC(c2ccc(F)cc2)Cc2nc(NCc3ccco3)ncc21,0,0.5893342,1752 -290083,CCN1C(=O)C(NC(C)=O)c2cc(Br)ccc21,0,0.16247845,18851 -290095,CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,0,0.19382702,16559 -290104,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1,0,0.10922488,22262 -290106,Cc1ccc(S(=O)(=O)c2c(N)n(C)c3nc4ccccc4nc23)cc1,0,0.86983293,107 -290138,Cn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21,0,0.4237961,4772 -290139,CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1,0,0.5998245,1616 -290147,CCOC(=O)Cc1nnc(NC(=O)COc2ccc(C)cc2)s1,0,0.19377661,16564 -290151,CCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1,0,0.59720623,1660 -290153,Cc1cc(SCC(=O)Nc2ccccc2)nc(C)n1,0,0.3138833,8798 -290173,CN(C)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1,0,0.23683593,13444 -290182,CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccccc1,0,0.12743515,21253 -290185,CCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1,0,0.39262837,5696 -290212,CN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2ccccc21,0,0.69043225,779 -290222,COc1ccc(CN2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1,0,0.35990134,6800 -290224,CCCOc1ccccc1C1SCC(=O)Nc2c1c(=O)[nH]n2C(C)CCC,0,0.26239595,11712 -290236,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)N(C)C)o1,0,0.121340916,21603 -290257,CCCCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O,0,0.29757565,9622 -290262,Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0,0.45152715,4047 -290275,CC1CCc2sc3nc(NCc4ccco4)n4ncnc4c3c2C1,0,0.45187736,4037 -290282,CC(=O)Nn1c(-c2ccccc2)cc2ccccc21,0,0.3472857,7292 -290294,Cc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1,0,0.16999571,18317 -290314,CCOc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,0,0.2511081,12472 -290343,COc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc(OC)c1OC,0,0.27007937,11204 -290370,Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1,0,0.3071846,9098 -290375,Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1,0,0.5210842,2740 -290387,Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)N(C)C)n1,0,0.39552644,5601 -290394,Cc1ccc(-c2noc(CCC(=O)N3CCCC3)n2)cc1,0,0.0846524,23122 -290404,CCC1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O,0,0.14330797,20222 -290405,COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)cc1,0,0.47694507,3476 -290407,Cc1nc(SCC(=O)Nc2ccc(C)c(F)c2)c2oc3ccccc3c2n1,0,0.5508399,2243 -290412,CCOC(=O)Nc1nnc(-c2ccccc2OC)s1,0,0.25410053,12258 -290418,COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1O,0,0.33317938,7880 -290466,O=c1c2[nH]c3cccc(Cl)c3c2ncn1Cc1ccncc1,0,0.24221845,13104 -290480,CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1,0,0.6361839,1234 -290494,CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2c(C)cccc2C)o1,0,0.14688921,20005 -290517,CC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0,0.12168652,21584 -290523,CCOC(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1,0,0.1577024,19204 -290550,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,0,0.06875687,23435 -290553,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O,0,0.18830933,16975 -290554,COc1cc(OC)cc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)c1,0,0.6342349,1251 -290567,CCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1,0,0.24617511,12832 -290580,CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1,0,0.24403779,12978 -290594,Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1,0,0.44636932,4169 -290625,CCc1ccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,0,0.61240727,1455 -290647,COc1ccc(CNC(=O)c2ccc(=O)oc2)cc1OC,0,0.22505376,14309 -290659,N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.2176191,14858 -290661,CCOc1cccc(-c2nnc3sc(COc4ccc(Cl)cc4)nn23)c1,0,0.2676949,11342 -290669,Clc1ccccc1-c1nn2c(Cn3cnc4ccccc43)nnc2s1,0,0.38714948,5867 -290683,CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC(C)O1,0,0.08444955,23128 -290690,Cc1nc(N)c(C#N)c(-c2cccnc2)c1C,0,0.5316677,2571 -290733,Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O,0,0.15154679,19680 -290745,Cc1ccc(SCc2cc(=O)[nH]c(N3CCOCC3)n2)cc1,0,0.26265916,11688 -290759,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1C,0,0.4114869,5113 -290762,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cl,0,0.399402,5459 -290765,Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1,0,0.22937754,13997 -290788,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O,0,0.14157037,20336 -290791,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)[nH]1,0,0.2915552,9916 -290796,C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C,0,0.18976635,16876 -290819,COc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1,0,0.6649914,976 -290823,CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.09134677,22935 -290827,Cc1cc(C)c(N2C(=NC(=O)CCCC(=O)O)SC3CS(=O)(=O)CC32)c(C)c1,0,0.18920055,16913 -290839,COc1ccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)cc1,0,0.46786687,3654 -290842,O=C(CCc1nc(-c2ccccc2)no1)Nc1cc(C(F)(F)F)ccc1Cl,0,0.17265375,18132 -290855,O=C(O)c1cc(NCc2ccccc2C(F)(F)F)ccc1N1CCOCC1,0,0.18955594,16888 -290856,COc1ccc2c(c1)[nH]c1c(=O)n(CCN(C)C)cnc12,0,0.3600031,6796 -290873,Cc1nnc2sc(-c3ccccn3)nn12,0,0.23306975,13729 -290886,NCCCCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1,0,0.20212114,15945 -290909,COc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1,0,0.2330546,13731 -290926,CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O,0,0.21645449,14949 -290949,COc1ccc(C2=NOC(COc3ccccc3NC(C)=O)C2)cc1OC,0,0.5376208,2484 -290953,COCC(C)NC(=O)C1CC(c2cccc(Br)c2)=NO1,0,0.35734218,6891 -290961,CC(O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O,0,0.27097097,11142 -290963,COc1ncnc2c1oc1nc(C(C)C)c3c(c12)CC(C)(C)OC3,0,0.54677325,2326 -290970,COc1ccccc1-c1noc(-c2cccnc2)n1,0,0.28765705,10129 -290972,CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O,0,0.29799855,9597 -290979,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.08787128,23037 -291014,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,0,0.13849513,20541 -291022,COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1OC,0,0.13666923,20657 -291036,CCOc1ccc(-c2noc(-c3ccncc3)n2)cc1OCC,0,0.2162809,14965 -291046,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2o1,0,0.537925,2476 -291053,COc1cc(OC)cc(-c2nc(-c3ccccc3OC)no2)c1,0,0.50376266,3014 -291075,CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccccc1,0,0.3068264,9121 -291076,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C)c2C)C1=O,0,0.5323311,2563 -291079,CCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,0,0.43252403,4552 -291085,COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c1,0,0.48443007,3337 -291091,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.372362,6367 -291100,C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.13804145,20568 -291103,COc1ccc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc1OC,0,0.18950199,16890 -291104,COc1ccc(Cn2c(C)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1,0,0.28394556,10361 -291110,Cc1nc2nc(-c3cccnc3)nn2c(C)c1Cl,0,0.4096877,5157 -291115,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc3ccccc3o2)c1,0,0.44595098,4181 -291155,COC(=O)c1ccc(CC(=O)c2c(C)cc(O)cc2O)o1,0,0.3091741,9010 -291161,CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1,0,0.45111334,4058 -291198,Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCCc2ccccc2)n(C)c1=O,0,0.14881185,19875 -291243,Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1,0,0.849037,150 -291259,CCc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,0,0.31707066,8623 -291272,COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2C1c1ccc(Cl)cc1,0,0.46173412,3801 -291288,COc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1,0,0.41038865,5141 -291307,COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3,0,0.40141135,5401 -291316,O=C(NCCCN1CCOCC1)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O,0,0.33790135,7667 -291335,Cc1cc(Nc2ccc3c(c2)OCCO3)n2ncnc2n1,0,0.3735953,6319 -291390,CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,0,0.46284652,3771 -291409,CC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,0,0.34950066,7190 -291438,Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1,0,0.2834712,10392 -291466,CCCc1cc(=O)n2[nH]c(C)nc2n1,0,0.12736307,21257 -291474,CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1,0,0.1667728,18539 -291477,Cc1ccc(S(=O)(=O)N(C)Cc2cc3ccccc3[nH]c2=O)cc1,0,0.43749177,4404 -291483,CCCc1cc(=O)n2[nH]cnc2n1,0,0.19101772,16772 -291491,CC1CCN(CCc2nc3cc(NC(=O)Nc4ccccc4)ccc3n2C)CC1,0,0.44703975,4150 -291494,COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC,0,0.3434449,7432 -291499,COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC,0,0.63423365,1252 -291500,FC(F)(F)c1nnc2sc(-c3ccncc3)nn12,0,0.23104638,13878 -291501,COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(F)c(C)c1,0,0.24776165,12714 -291515,Cn1c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c(=O)c2ccccc21,0,0.47072703,3587 -291516,Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccccc1)CS2,0,0.19729134,16297 -291522,Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2ccccc2)n1,0,0.5185788,2783 -291535,CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2,0,0.62794334,1311 -291536,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)O)CC1,0,0.18464085,17251 -291556,Cn1c2ccccc2c2ncn(CCC3=CCCCC3)c(=O)c21,0,0.30143687,9416 -291567,Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc2n1C,0,0.37139302,6409 -291568,COCc1cc(=O)n2[nH]c(C)nc2n1,0,0.15419896,19485 -291590,COCCCn1c(C(C)C)nc2oc3cc(OC)ccc3c(=O)c2c1=O,0,0.1814859,17466 -291592,CCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC,0,0.40704957,5234 -291603,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2ncnc2N1,0,0.49040368,3257 -291625,Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12,0,0.93923056,21 -291627,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21,0,0.37486765,6273 -291647,C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O,0,0.2592753,11913 -291663,COc1ccc(CNc2nc3nc(C)cc(C)n3n2)cc1OC,0,0.4348053,4485 -291673,Clc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1,0,0.3818774,6035 -291698,O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccccc1,0,0.3495163,7188 -291712,CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1OC,0,0.4189298,4899 -291714,CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.15670206,19283 -291717,CCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.1032087,22523 -291728,Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.106478155,22377 -291752,CCc1nc(OCCN(C)C)c2oc3ccccc3c2n1,0,0.6082003,1512 -291760,Cc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1,0,0.24363221,13011 -291778,Cc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.4623086,3786 -291796,COC(=O)c1cc(OC)c(OC)cc1N,0,0.27136576,11110 -291801,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,0,0.13246349,20957 -291809,Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1,0,0.22109635,14567 -291840,CCOC(=O)c1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1,0,0.74932677,476 -291862,Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccccc2)c1,1,0.8867256,82 -291869,CCOC(=O)C1=C(C)c2ccccc2N(C(=O)OC)C1(C)C(=O)OCC,0,0.26442015,11567 -291877,C[C@@]12CCC=C[C@H]1[C@H](c1ccccc1Br)N(Cc1ccccc1)C2=O,0,0.32417712,8296 -291880,Cc1ccccc1C1CC(=O)Oc2cc(O)ccc21,0,0.50937223,2935 -291901,COc1ccccc1[C@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@@H]1CO,1,0.9296006,30 -291911,COc1cc2c(c(OC)c1OC)C(c1ccc(O)cc1)CC(=O)O2,0,0.7409528,517 -291920,COc1cc(OC)c2c(-c3cccc(-c4ccc(OC)c(OC)c4)c3)cc(=O)oc2c1,1,0.85914177,123 -291935,CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC,0,0.54666144,2328 -291944,CCOC(=O)C1=C(C)c2ccccc2OC1(CC)C(=O)OCC,0,0.23503353,13604 -291948,CCOC(=O)C1=C(C)c2ccccc2OC1(C(=O)OCC)C(C)C,0,0.22901207,14021 -291949,CC[C@H]1C(O)C[C@H]2CCN3C(=O)CCC[C@H]1[C@H]23,0,0.26854903,11288 -291950,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1,1,0.9373534,23 -291957,CCOC(=O)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1,0,0.6743536,892 -291960,COc1ccccc1C1CC(=O)Oc2cc(OC)c(OC)c(OC)c21,0,0.7918835,297 -291966,O=C(N[C@H]1C/C=C\C(c2cccc(F)c2)N(Cc2ccccc2)C(=O)C1)OCC1c2ccccc2-c2ccccc21,0,0.25623843,12105 -291999,Cc1ccc(C(C)C)c2oc(=O)cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c12,0,0.81343657,235 -292000,Cc1ccc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1,0,0.25461414,12208 -292003,CC(C)(C)c1ccc2c(c1)C(c1ccc3c(c1)OCO3)CC(=O)O2,0,0.6762552,882 -292006,COc1cc(OC)c2c(-c3cccc(-c4ccc(NC(C)=O)cc4)c3)cc(=O)oc2c1,1,0.7850703,332 -292010,O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1,0,0.68581945,808 -292034,C=C1c2ccccc2O[C@H](C(=O)OCC)[C@H]1OC,0,0.23798572,13366 -292039,COc1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1,0,0.8124796,237 -292078,COC(=O)c1ccc2[nH]c(C)c(CN3CCCC3)c(=O)c2c1,0,0.28393567,10364 -292085,Cc1ccc(C)c(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1,0,0.54689866,2322 -292096,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)N1CCCCC1,0,0.12346814,21486 -292097,Cc1ccc(CC(NC(=O)C2CCCCC2)C(=O)O)cc1,0,0.15030794,19775 -292099,Cc1ccc(C(=O)NC(Cc2ccc(C(C)(C)C)cc2)C(=O)O)cc1,0,0.16798839,18454 -292101,O=C(Cc1ccc2ccccc2c1)NC(Cc1ccccc1)C(=O)O,0,0.2630363,11669 -292102,Cc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1,0,0.12984064,21115 -292132,CC/C(=C\c1ccc(Cl)cc1)c1ccncc1,0,0.4156406,4994 -292136,COc1ccc(-c2ccc(OC)c(OC)c2OC)c(OC)c1OC,0,0.81077945,242 -292176,O=C(NNC(=O)c1ccncc1)Nc1ccc(Cl)cc1,0,0.23436786,13642 -292192,COc1cc(C(=O)CCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.4784908,3443 -292215,CC1CC2(C)C(=CC1=O)CCC1C3CCC(C)(O)C3(C)CC3OC312,0,0.41105047,5123 -292221,CCCc1cc2c(cc1NC(=O)Cc1ccccc1)OCO2,0,0.24057545,13217 -292226,CCCCSc1ncnc2c1ncn2C1CCCCO1,0,0.19674666,16328 -292228,CCCC(O)(c1ccccc1)C(c1ccccc1)c1ccccn1,0,0.33630028,7734 -292233,CC(=O)C1CCC2C3CC=C4N(C)C(=O)CCC4(C)C3CCC12C,0,0.2020689,15949 -292256,O=C1CC(c2ccccc2)Oc2ccc(Cl)cc21,0,0.34113878,7536 -292262,c1ccc(NCCc2ccccn2)cc1,0,0.31653976,8646 -292283,Nc1cc2cccnc2cc1Cl,0,0.3220358,8391 -292286,CC1(C)COC(c2ccc3c(c2)OCO3)OC1,0,0.2535835,12293 -292354,CC(=O)Nc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1,0,0.6766252,879 -292356,Nc1nc(SCc2ccc(Cl)cc2Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,0,0.4137666,5051 -292358,CSc1nc(N)nc2c1ncn2Cc1ccccc1,0,0.39665186,5552 -292373,CN(CCc1ccccn1)c1ccccc1,0,0.2516302,12429 -292375,O=C(O)C(CCc1ccccn1)c1ccccc1,0,0.2318576,13813 -292377,CC(c1ccccn1)C(C)(O)C(C)c1ccccn1,0,0.3931713,5673 -292396,Cc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br,0,0.091701284,22917 -292421,N#CC1(Nc2ccc(Br)cc2)CCCC1,0,0.22490057,14316 -292436,CSc1cc(SC)ncn1,0,0.32230023,8376 -292440,COC1=CC(=O)C(OC)=C(OC)C1=O,0,0.4303302,4610 -292444,Cn1c(N)cc(=O)[nH]c1=S,0,0.17144187,18206 -292491,COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.15360329,19535 -292493,COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.21949835,14706 -292496,COC(=O)[C@H](CCSC)NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.13046819,21084 -292499,COc1ccc2[nH]cc(CCNC(=O)CC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c2c1,0,0.13681217,20649 -292507,CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.192356,16676 -292519,CC(C)(CC1(C)NC(=O)NC1=O)OCc1ccccc1,0,0.15213415,19633 -292533,CCCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)nc(N)nc21,0,0.6504865,1102 -292604,Cc1c(Cl)cc(C(C)C)c(O)c1CN1CCOCC1,0,0.36394835,6661 -292605,CN(C)c1ncnc2c1ncn2C1CCCO1,0,0.26771504,11341 -292610,COc1ccc(N=Nc2cc(OC)c(N)cc2OC)cc1,0,0.5829559,1820 -292615,COc1ccccc1C1OCC(C)([N+](=O)[O-])CO1,0,0.37319776,6332 -292642,CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.09598013,22788 -292651,O=C1C=CC(=O)N1c1ccccn1,0,0.58182764,1836 -292674,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O,0,0.3394003,7606 -292694,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C,0,0.5999434,1613 -292722,O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCc1ccccn1,0,0.13616385,20698 -292725,O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCC1=CCCCC1,0,0.21717183,14882 -292765,O=[N+]([O-])c1cccc(C([O-])=C(C(=S)Nc2cccc3ccccc23)[n+]2ccccc2)c1,0,0.5676708,2012 -292782,Cc1ccc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(=O)[nH]c2c1C,0,0.22414503,14369 -292801,CCOC(=O)c1ccc(N2C(=O)C(CC(=O)NC)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1,0,0.17462961,18005 -292853,CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21,0,0.5176598,2800 -292888,CCOc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1,0,0.44963008,4090 -292915,CCCCCCN(C(=O)CCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC,0,0.1465131,20032 -292960,O=C(Cc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.24958637,12596 -292964,CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1,0,0.1595003,19051 -293018,C#CCN1C=C(C(=O)OCC)C(C)NS1(=O)=O,0,0.14896399,19862 -293019,C#CCN1C=C(C(=O)OCC)C(C)N(Cc2ccccc2I)S1(=O)=O,1,0.2217354,14513 -293020,CC#CCN1C=C(C(=O)OCC)C(C)N(Cc2ccc(Br)cc2)S1(=O)=O,0,0.16551352,18629 -293024,CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(C)C1C,0,0.16480106,18672 -293031,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(OC(C)=O)cc1,0,0.19103503,16769 -293068,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCC2=CCCCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.14956233,19821 -293069,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCC24CC5CC(CC(C5)C2)C4)C[C@H](C(=O)N2CCOCC2)[C@@]31C,0,0.36236462,6715 -293078,CCN(CC)C(=O)[C@H]1CC(CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C,0,0.335658,7764 -293109,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.20412938,15804 -293110,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.35173506,7100 -293111,COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1,0,0.12371806,21469 -293144,CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.18082033,17533 -293160,CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-],0,0.76170594,422 -293168,CCCNS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC,0,0.12751229,21246 -293220,COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1,0,0.10888262,22279 -293227,COCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O,0,0.113773234,22024 -293236,N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1ccncc1,0,0.46565992,3705 -293293,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.41205528,5099 -293295,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.32065842,8455 -293296,CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.33041838,8000 -293313,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.40904325,5183 -293316,COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.26870966,11282 -293323,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.26477358,11543 -293328,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3,0,0.2628657,11678 -293341,CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N1CC3,0,0.16461638,18693 -293350,CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O,0,0.28236184,10442 -293359,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.18566233,17175 -293362,COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(OCCN2CCOCC2)cc1)OCO3,0,0.5966077,1667 -293372,CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccco4)c(=O)n1c23,0,0.4200896,4867 -293379,CCOC(=O)/C(C#N)=C1/SC(CCO)C(=O)N1c1ccccc1,0,0.13031413,21093 -293382,COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1,0,0.17749244,17783 -293384,CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1,0,0.108205654,22304 -293420,COc1cccc(CN(C)S(=O)(=O)c2ccccc2Br)c1,0,0.3215125,8417 -293423,CC(C)CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O,0,0.20342304,15844 -293428,COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O,0,0.34870225,7229 -293447,COc1ccc(CN(CC(O)COCc2ccccc2)S(=O)(=O)c2ccccc2Br)cc1,0,0.48327255,3355 -293451,CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1-c1ccc(C(C)(C)C)cc1,0,0.35172722,7101 -293456,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1,0,0.19860026,16191 -293463,CCCCCCCCNCCS(=O)(=O)NN1CCOCC1,0,0.16804254,18447 -293464,CCCCNS(=O)(=O)CCNCc1ccccc1,0,0.4172544,4938 -293481,COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br,0,0.09333796,22873 -293495,CCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br,0,0.24954693,12598 -293540,CCOc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1,0,0.5565142,2167 -293541,CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21,1,0.8830335,88 -293637,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(Cl)cc2)n1,0,0.3842617,5958 -293663,CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1,0,0.89074785,74 -293674,Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1,0,0.12496624,21402 -293693,Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccccc4C)no3)CC2)c1,0,0.3054513,9200 -293698,Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,0,0.18132822,17485 -293751,CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C,0,0.58131105,1843 -293761,CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C,0,0.5237071,2702 -293772,CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O,0,0.5649158,2044 -293805,CNc1nc(NC)c2cn[nH]c2n1,0,0.3933381,5664 -293830,O=C1NCCCCC1(Cl)Cl,0,0.22141568,14544 -293832,Cc1cc(C([O-])=C(C(=S)Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1-c1ccc(F)cc1,0,0.30681518,9123 -293851,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.16354564,18773 -293860,Nc1nc(-c2ccccc2Cl)cs1,0,0.35436726,7001 -293867,O=S(=O)(Nc1ccccc1)N1CCCCC1,0,0.158472,19141 -293868,Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1,0,0.15459645,19452 -293886,CCCCC1(CC)COP(=O)(OCC(Cl)(Cl)Cl)OC1,0,0.1813727,17477 -293902,Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1,0,0.2827491,10422 -293907,Cc1cccc(Cc2nc3ccccc3[nH]2)c1,0,0.49287117,3202 -293922,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,0,0.22047824,14622 -293963,CC(=O)Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C,0,0.39614215,5574 -293971,CCC(CC)C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0,0.19761287,16268 -293975,CC(=O)C1CCC2C3CC(C)C4(O)CC(=O)CCC4(C)C3C(O)CC12C,0,0.47322986,3543 -294045,CNc1nc(Cl)nc2c1ncn2-c1ccccc1,0,0.39983553,5447 -294048,Clc1nc(NCCc2ccccc2)c2cn[nH]c2n1,0,0.52630657,2663 -294052,CCC(=Cc1ccccc1OC)c1ccncc1,0,0.43897295,4372 -294068,CCC1=C(c2ccc(OC)cc2)CCC(C(=O)O)C1C,0,0.29944968,9507 -294084,Cc1ccc(S(=O)(=O)N(C)CCN(C)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.25665534,12085 -294105,COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC,0,0.36855742,6509 -294108,[O-][n+]1cccc2cccc(O)c21,0,0.34476858,7388 -294154,Nc1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1,0,0.44790775,4133 -294167,O=C1NC(=O)C2(CCCCCC2)N1,0,0.12322918,21497 -294170,Cc1cccc(NC2(C(=O)O)CCCC2)c1,0,0.15877663,19112 -294194,Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1,1,0.90208524,63 -294204,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)CCC(=O)O)cc2)CC1,0,0.25111103,12471 -294210,CSc1nc2ncncc2[nH]1,0,0.15927623,19070 -294219,O=c1ccsc2ccccc12,0,0.31075358,8928 -294220,N#CCCN1CCN(CCC#N)C1=S,0,0.2884918,10078 -294227,Nc1nc2cc(Br)ccc2o1,0,0.37873453,6122 -294242,CCOc1ccc(N=C2SC(C(=O)Nc3ccccc3C#N)C(N)=C2C(=O)Nc2ccc(Cl)cc2)cc1,0,0.73976475,522 -294247,CCOC(=O)c1c(-c2ccccc2)c[nH]c1C,0,0.31432134,8768 -294260,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)cc1CN1CCOCC1,0,0.24489397,12913 -294268,Cc1ccc(S(=O)(=O)Nc2ccc3cc([N+](=O)[O-])ccc3c2[N+](=O)[O-])cc1,0,0.6830973,833 -294301,O=C(C=Cc1cccnc1)c1ccccc1,0,0.7754438,371 -294307,CC(=O)N(CC(=O)N(CC(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,0,0.20807642,15516 -294310,Cc1cc(C(=O)c2ccccc2)cc(C)c1O,0,0.4959526,3146 -294322,Cc1ccc(NC(C(=O)c2ccccc2)c2ccccc2)cc1,0,0.48743975,3297 -294372,O=C(CCCCC(=O)c1ccccc1)c1ccccc1,0,0.42614198,4718 -294389,CC(C)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1,0,0.6697778,930 -294410,O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)c1ccccc1,0,0.3426695,7463 -294440,O=C1CCN(c2ccccc2)N1,0,0.20441903,15782 -294467,O=[N+]([O-])c1cccc2cnccc12,0,0.29919392,9532 -294480,NC1=NN(c2ccccc2)C(=O)C1,0,0.22756691,14146 -294498,Nc1ccc2[nH]c(=S)[nH]c2c1,0,0.4468025,4158 -294534,Cc1cccc(CC(c2cccc(C)c2)N(C)C)c1,0,0.3590851,6831 -294538,O=C(C(Br)=Cc1ccccc1)c1ccccc1,1,0.71727777,621 -294560,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(Cl)cc2)c1,0,0.30117637,9433 -294570,O=C(NN=Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1,0,0.62221354,1364 -294581,CC(=O)Nc1cccc2cc(O)ccc12,0,0.34297112,7448 -294583,Nc1cccc2cc(S(=O)(=O)O)ccc12,0,0.38082778,6065 -294586,O=[N+]([O-])c1cccc(N=Nc2ccc(O)cc2O)c1,1,0.5985405,1641 -294590,CN(C)c1ncnc2[nH]ncc12,0,0.29740736,9633 -294601,COC(=O)C1C2CC(C(Br)C2Br)C1C(=O)O,0,0.19659454,16337 -294614,Nc1ccc(S(=O)(=O)c2ccc(N)nc2)cc1,0,0.4114254,5115 -294666,CC1([N+](=O)[O-])COC(C=Cc2ccccc2)OC1,0,0.59970117,1618 -294716,CC12CCC(=O)C=C1C(O)CC1C2CCC2(C)C1CCC2(O)C(=O)CO,0,0.2055617,15699 -294755,CC(C)(C)CC(C)(C)n1nnnc1N,0,0.3853309,5936 -294776,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C#N)cc1,0,0.20426628,15793 -294782,CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(Br)cc1F,0,0.26655993,11413 -294789,C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](CC(C)C)C(=O)O,0,0.26464802,11549 -294793,O=C1CS(=O)(=O)N(Cc2ccc(F)cc2)c2ccccc21,0,0.30863258,9038 -294805,OCC[C@H]1NCc2cc(CO)cc(-c3ccccc3)c21,0,0.3028067,9337 -294826,CCOC(=O)c1cc2c(c(CCO)n1)[C@H](CCO)N(S(=O)(=O)C(C)(C)C)C2,0,0.14125326,20359 -294834,C[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@@H](CCO)/C1=C\c1ccccc1,0,0.19388849,16554 -294839,CC(C)(C)S(=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO,0,0.25327238,12315 -294862,CC(C)(C)S(=O)N1Cc2cc(CO)cc(-c3ccccc3)c2[C@@H]1CCO,0,0.22157116,14526 -294874,Nc1ccc2c(c1)C(=O)c1cc(Cl)c(Cl)cc1-2,0,0.83957404,177 -294880,Nc1ccc2c(c1Br)Cc1ccccc1-2,0,0.5248155,2686 -294882,O=C1NCCN1c1ccccc1,0,0.23770884,13383 -294888,CCOC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,0,0.5778022,1891 -294902,Clc1ccc(C=NN2CCCCCC2)c(Cl)c1,0,0.37302783,6338 -294907,COc1ccccc1C=NN1CCCCCC1,0,0.25009578,12557 -294914,CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC(C)C,0,0.22460383,14337 -294927,CCOc1ccc(C=NN2CCCCCC2)cc1OCC,0,0.20764132,15553 -294932,Cc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1,0,0.30280182,9338 -294936,N#Cc1ccc(C=NN2CCCCCC2)cc1,0,0.19485086,16484 -294974,CN1C(=O)NC(=O)C2(CCCC2)C1=O,0,0.2541418,12254 -294975,CCCC1(CCO)C(=O)NC(=S)NC1=O,0,0.19768132,16259 -294977,CCCCC1(CCO)C(=O)NC(=S)NC1=O,0,0.14563084,20079 -295008,NC(=O)c1ccc(=O)n(C2OC(CO)C(O)C2O)c1,0,0.34220383,7483 -295019,Cc1ccc2c(c1)-c1cc(C)ccc1C2=O,0,0.79060155,303 -295038,O=C1C=C(c2ccccc2)C(c2ccccc2)C1,0,0.47971988,3413 -295057,O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12,0,0.6466017,1137 -295065,CC(=O)NC1CCC(OC(=O)Nc2ccccc2)CC1,0,0.23188044,13807 -295081,CCOC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)OCC,0,0.16909786,18386 -295083,COc1ccc2c(c1)NP(=S)(c1ccccc1)N2,0,0.43299216,4543 -295108,COc1ccc(C(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.48720077,3303 -295110,COc1cc2c(Cc3ccccc3)cncc2cc1O,0,0.46780634,3655 -295143,CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0,0.45481852,3958 -295185,O=C(Nc1ccccc1Cl)NN1CCCCCC1,0,0.25442228,12232 -295190,Cc1cccc(N2CCN(CC(O)COc3ccccc3)CC2)c1,0,0.2335039,13702 -295205,Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3c(N)c2c1,0,0.6564898,1060 -295208,CCC1(C(N)=O)CC2C=CC1C2,0,0.08986302,22974 -295229,CC(=O)Nc1c(Cl)cc(Cl)c2c1Cc1cc(Cl)ccc1-2,0,0.62976414,1292 -295231,Oc1ccc(CCN2CCCCC2)cc1,0,0.24265558,13071 -295254,Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],0,0.2700386,11206 -295271,CC(=O)Nc1cc(F)c2c(c1F)Cc1cc(F)ccc1-2,0,0.5655977,2037 -295287,CN(C)CC1(C)Cc2ccsc2C1O,0,0.26986483,11216 -295299,Cc1ccc(OC(=O)c2ccccc2)cc1C,0,0.35788164,6870 -295310,COc1ccc2c(c1)CCc1cnoc1-2,0,0.44633266,4171 -295335,CC(C)(C)OC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1,0,0.33115047,7967 -295342,COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1,0,0.22063142,14606 -295377,COc1ccc(-n2cnc3c(N)nc(N)nc32)cc1,0,0.6557376,1067 -295390,COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC,0,0.40928745,5174 -295391,COc1ccc(C(=O)c2ccc(OC)c(OC)c2OC)cc1,1,0.46598428,3698 -295413,CCCCn1cnc2c(SCCc3ccccc3)nc(N)nc21,0,0.29956773,9499 -295415,CC(C)Cn1cnc2c(SCCc3ccccc3)nc(N)nc21,0,0.22384119,14393 -295429,Nc1cc(N)c2c(c1)C(=O)c1ccccc1-2,0,0.6832433,832 -295459,O=C1NC(=O)C(=Cc2ccccc2)N1,0,0.443131,4245 -295463,O=C(CCCCC(=O)NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0,0.5902955,1736 -295472,CSc1ncc(Br)c(N2CC2)n1,0,0.27850765,10674 -295477,CCCCn1cnc2c(SCc3cccc(F)c3)nc(N)nc21,0,0.18587098,17157 -295498,CCN(CC)C(=O)Cn1cc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.240016,13254 -295502,CCc1c(Nc2ccccc2C)nc(N)[nH]c1=O,0,0.22757195,14145 -295517,O=C1NCC(Nc2ccc(Cl)cc2)C(=O)N1,0,0.19156657,16727 -295524,CC12C=CC(=O)C=C1CC(O)C1C2CCC2(C)C1CCC2(C)O,0,0.45081556,4065 -295546,CN1C(=O)NC(=O)C1c1ccccc1,0,0.2680741,11314 -295547,CC1c2ccccc2-c2ccccc2N1C,0,0.42319155,4789 -295556,O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1,1,0.90505165,60 -295557,O=C(O)c1ccccc1C=NNc1ccc([N+](=O)[O-])cn1,0,0.41852656,4908 -295570,O=C1C(=Cc2ccccc2)N2CCC1CC2,0,0.4194627,4883 -295574,O=C(NN=Cc1ccccc1C(=O)O)C(=O)NN=Cc1ccccc1C(=O)O,0,0.5415295,2411 -295580,CCCCN1CC(Br)C(=O)NC1=O,0,0.20091458,16031 -295594,COc1ccc(C(O)(c2ccccc2)C(C(=O)O)c2ccccc2)cc1,0,0.47856238,3441 -295601,COc1cccc(C=NNC(=S)NN=Cc2cccc(OC)c2OC)c1OC,0,0.8732057,98 -295605,Nc1ncc2[nH]c(N)nc2n1,0,0.35764128,6882 -295612,COc1ccc(O)c(C(=O)CC(=O)c2cccnc2)c1,0,0.37969688,6097 -295645,c1ccc2sc(N3CCCCC3)nc2c1,0,0.29556668,9719 -295646,O=C(c1ccccc1)N1CCCCC1c1cccnc1,0,0.1602928,19006 -295658,O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2,1,0.93718207,24 -295691,O=CN(Cc1nc2ccccc2[nH]1)c1ccc(C(=O)O)cc1,0,0.5313552,2575 -295703,O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1,1,0.9077274,55 -295737,CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2C)c1,0,0.21102798,15323 -295745,O=C(c1cc(Cl)cc(Cl)c1)N1CCC2CC1c1cc(-c3ccc4c(c3)OCO4)ccc12,0,0.40743157,5226 -295950,Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2N=[N+]=[N-],0,0.23811309,13355 -295959,CCOC(=O)C1=CN(CC)CCC1=O,0,0.1588575,19104 -295961,CCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.19419192,16530 -295968,CCCCN1C=C(C(=O)c2ccccc2)C(=O)CC1,0,0.20296907,15877 -296012,O=C(Cc1ccccc1Cl)c1ccccc1,0,0.28982988,9998 -296013,CC1CCc2c(ccc3ccccc23)C1=O,0,0.52004,2753 -296022,O=C(Cc1ccccc1)c1ccc(O)cc1,0,0.33208555,7933 -296068,CC1CN(CCN2CC(C)N(C=O)CC2C)C(C)CN1C=O,0,0.40270635,5357 -296073,Clc1ccc(CSc2cnnc3ccccc23)cc1Cl,0,0.29880282,9552 -296079,CC1CCN(N=Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1,0,0.22631364,14227 -296080,O=c1[nH]c2nc(Br)[nH]c(=O)c2[nH]1,0,0.37656686,6199 -296086,N#CCc1c[nH]c2ccc([N+](=O)[O-])cc12,0,0.39294443,5679 -296123,COc1cc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O,0,0.2886921,10066 -296159,CNc1ncnc(NC)c1[N+](=O)[O-],0,0.35550147,6954 -296160,CC(=O)Nc1cc(=O)c2cccnc2[nH]1,0,0.3333072,7875 -296245,O=C(O)C(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O,0,0.23617332,13496 -296250,NC(=O)C1(N2CCCC2)CCN(Cc2ccccc2)CC1,0,0.2835243,10391 -296255,CC1CN(C=O)CC(C)N1CCN1C(C)CN(C=O)CC1C,0,0.31948066,8514 -296285,CCCNC1(C(N)=O)CCN(Cc2ccccc2)CC1,0,0.33591014,7754 -296288,Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1,0,0.26627564,11431 -296289,Cc1cccc(NC2(C#N)CCN(Cc3ccccc3)CC2)c1,0,0.24950394,12602 -296293,Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2,0,0.7983639,277 -296308,Oc1ccccc1C=NNC(=S)Nc1ccc(F)cc1,0,0.88515276,86 -296309,O=[N+]([O-])c1ccc(C=NNC(=S)Nc2ccc(F)cc2)cc1,0,0.6646435,978 -296346,COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1,1,0.85848546,125 -296351,CC1CCCN1CCC(C(N)=O)(c1ccccc1)c1ccccc1,0,0.32541904,8237 -296366,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Br)cc1Br,0,0.3452061,7374 -296378,O=C(O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O,0,0.19529763,16443 -296381,C=C(C)CC1(CC)C(=O)NC(=S)NC1=O,0,0.26075804,11801 -296391,c1ccc(-c2cn3ccccc3n2)cc1,0,0.34935427,7201 -296437,CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Br)c(N)c1Br,0,0.64247525,1170 -296444,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1,0,0.2992137,9529 -296450,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2S(=O)(=O)c2ccccc2C)c1,0,0.60580164,1546 -296471,C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4cccc(F)c4)cc3[C@@H]2C[C@@H]1N(C)C(=O)C(C)(C)C,0,0.32201675,8394 -296492,COc1ccc(-c2cccc3c2C2CC3CCN2C(=O)OCc2ccccc2)cc1,0,0.26813668,11313 -296533,COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@@H](CN2)CON3C)c1,0,0.20864157,15485 -296551,C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O,1,0.3945368,5628 -296553,CCCCC[C@H](O)/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC,0,0.28609216,10218 -296566,COC(=O)C(Cc1ccc(O)cc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O,0,0.1525982,19596 -296603,O=C(O)/C=C/C(=O)Nc1cccc2c1-c1ccccc1C2=O,0,0.68780226,791 -296604,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,0,0.8272837,202 -296641,N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,0,0.550566,2254 -296649,CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,0,0.1754327,17943 -296653,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)C(OC)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0,0.5027439,3029 -296704,O=[N+]([O-])c1ccc(COc2ccc(CN3CCOCC3)cc2)cc1,0,0.2537866,12278 -296794,CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C1=S,0,0.6890066,787 -296804,Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C2=S)cc1,0,0.7541586,456 -296811,CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O,0,0.30478132,9237 -296826,Nc1nc(=O)n(C2CCCCO2)cc1Br,0,0.22749981,14149 -296832,CC(=O)Nc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1,0,0.5673971,2017 -296895,COc1cccc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)c1O,1,0.7017976,705 -296900,C=C(CN(C)C)C(=O)c1cc(C)ccc1C,1,0.29745996,9629 -296965,CSCCC1NC(=O)C(C(C)=Nc2ccccc2)=C1O,0,0.29541877,9727 -296966,CC(=NNC(N)=O)C1=C(O)C(C(C)C)NC1=O,0,0.20801373,15522 -296972,CCOC(=O)c1oc2cc(O)cc(C)c2c1C,0,0.42223215,4812 -296998,COc1ccc(Cl)cc1NC(=O)c1cccc([N+](=O)[O-])c1O,0,0.4769038,3477 -297027,Nc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,0.55990696,2118 -297044,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0,0.19117497,16758 -297058,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1C(F)(F)F,0,0.15371871,19527 -297068,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl,0,0.35364982,7032 -297088,CNC1(c2ccc(F)cc2)CCCCC1,0,0.28583232,10231 -297106,NC(=S)NN=C1C=CCCC1,0,0.31051922,8939 -297117,CSc1nc(N)nc2c1ncn2C1OC(CO)CC1O,0,0.5873991,1767 -297118,Nc1nc(=O)c2ccccc2s1,0,0.24278077,13063 -297121,NC(N)=NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,0,0.55042815,2257 -297147,CCCCCCCCCCCC1N=C(N)NC(CCCO)=C1C(=O)OC,0,0.21261202,15221 -297161,NC(=O)C1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1,0,0.21649376,14945 -297184,Nc1nc(-c2ccccc2)c(CCCOc2ccc(NC(=O)CBr)cc2)c(=O)[nH]1,0,0.39962223,5453 -297191,CC(=O)Nc1ccc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(NC(C)=O)cc2)cc1,0,0.52920455,2617 -297207,Nc1cc2c(cc1Cl)-c1ccccc1C2=NO,0,0.6092032,1497 -297219,CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC,0,0.20310302,15867 -297246,O=C1C=C(c2ccccc2)CO1,0,0.23729873,13411 -297258,O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O,0,0.21577422,14998 -297283,CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2=O,0,0.6407675,1182 -297288,COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccccc1C2=O,0,0.41529715,5009 -297293,COC(=O)c1cc(C)ccc1/C=C1/Cc2c(C)cc(C)cc2C1=O,0,0.7943305,290 -297294,COc1ccc(-c2cc(-c3ccccc3)nc(N)n2)c(O)c1,0,0.75567764,446 -297297,N#CC(c1ccc(O)cc1)N1CCN(C(C#N)c2ccc(O)cc2)CC1,0,0.35417774,7006 -297299,CC#Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,1,0.62712896,1315 -297315,Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1)=N2,0,0.7135099,635 -297322,O=C(O)C1CC2CCC1CC2,0,0.24237205,13093 -297323,O=C1CCc2cccc(O)c2N1,0,0.30391547,9278 -297324,CC1Cc2cccc3ccc(=O)n(c23)C1,0,0.27805874,10698 -297346,O=C1NC2c3c(I)sc(I)c3C(=O)C2O1,1,0.42722425,4692 -297373,Cn1[nH]cc(C=NC(N)=O)c1=O,0,0.4087793,5192 -297384,O=C(c1ccc(Cl)cc1)c1cccc(O)c1,0,0.34853867,7235 -297394,Cc1c(-c2ccccc2Br)nc2ccccc2c1C(=O)O,0,0.5242478,2694 -297399,CC1C(=O)NN=C1c1ccc([N+](=O)[O-])cc1,0,0.28738207,10142 -297402,COc1ccc(C2=NNC(=O)C2(C)Br)cc1,0,0.34153178,7521 -297416,CCn1c2ccccc2c2cc(/C=C(/C#N)C(N)=S)ccc21,0,0.8108246,241 -297441,COc1ccc2nc(-c3ccccc3)nc(SC)c2c1,0,0.47908047,3428 -297461,COc1nc(=O)n(C2OC(CO)C(O)C2O)cc1C,0,0.45082232,4064 -297463,CCOc1ccc(C(=O)Cc2ccccc2)cc1,0,0.29676682,9665 -297470,CN(C)c1ccc2c(c1[N+](=O)[O-])Cc1ccccc1-2,0,0.689693,785 -297528,Cc1ccc(NC(=O)c2ncn(CCCNCc3ccccc3)n2)cc1C,0,0.4393161,4356 -297541,COC(=O)[C@H](Cc1ccccc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1,0,0.29070497,9961 -297542,c1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1,0,0.5960315,1672 -297550,Cc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C,0,0.6581945,1045 -297573,COc1cc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)ccc1OCc1cccc(Cl)c1,0,0.35155278,7107 -297646,CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@H](C)NC(=O)[C@@]12C,0,0.2276734,14137 -297648,C[C@H]1NC(=O)[C@]2(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@H]3N2C1=O,0,0.42487553,4752 -297655,O=c1cc(CCc2ccccc2)oc2cccc(O)c12,0,0.47732747,3463 -297657,c1ccc(Nc2ccc3ccccc3c2)cc1,0,0.55674833,2164 -297667,O=C(c1ccccc1)N1CCCCC1,0,0.24326009,13029 -297681,COc1ccc(CC2NCC(O)C2OC(C)=O)cc1,0,0.22193344,14498 -297687,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0,0.5913318,1722 -297697,CC(=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,0,0.4086371,5196 -297700,Cn1cnc2nc[nH]c2c1=O,0,0.27040166,11183 -297703,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,0,0.27641836,10789 -297716,Cn1c(=O)c2[nH]c(SCCN)nc2n(C)c1=S,0,0.21080557,15339 -297725,CC(=Nc1ccccc1)C1=C(O)C(Cc2ccc(O)cc2)NC1=O,1,0.59885484,1633 -297732,CCCCC(CCc1ccccn1)C(=O)c1ccccc1,0,0.23943749,13285 -297755,N#CC1C(=O)c2ccccc2C1c1ccccc1,1,0.55607444,2170 -297770,Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,0,0.6069488,1532 -297782,Oc1[nH]c2ccccc2c1N=Nc1ccccn1,0,0.5869257,1771 -297785,COc1cc2c(cc1OC)C(C(N)=O)NCC2,0,0.25651023,12093 -297800,O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCO2,0,0.28371823,10379 -297819,CCOC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1,1,0.5954534,1679 -297848,Cc1cc(-c2ccccc2)cc(=O)[nH]1,0,0.21856959,14779 -297849,O=C1NC(c2ccccc2)C(c2ccccc2)N1,0,0.1958929,16405 -297853,COc1ccc(NP2(=O)OCC(C)(N)CO2)cc1,0,0.23009862,13946 -297863,COC(=O)C1(C)COP(=O)(Nc2ccccc2)OC1,0,0.18254484,17387 -297877,COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)cc1[N+](=O)[O-])=NCC2,0,0.6638782,987 -297923,CCOC(=O)C1=NNC(C(=O)O)C1c1ccccc1,0,0.20772952,15546 -297929,O=C1OC=NC1=Cc1ccccc1,0,0.3235126,8327 -297934,CC1=C(C)CC2(C(=O)NC(=O)NC2=O)C(C)C1,0,0.35678264,6913 -297940,COC(=O)c1cccc2c(C(=O)O)cc(-c3ccccc3)nc12,0,0.41743279,4933 -297942,O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccccc1,0,0.27021873,11198 -297968,c1ccc2nc(NN=C3CCCCC3)ccc2c1,0,0.25220552,12386 -298023,CCOC(=O)CCCCCCCCC(=O)Nc1ccc(-n2[nH]c(=O)cc2C)cc1,0,0.18257855,17384 -298046,CN1CCC(C(=O)C(=O)O)C1=O,0,0.16468425,18686 -298052,COC(=O)CC(CC(=O)OC)n1cccc1,0,0.25013778,12550 -298059,Oc1cccc(C=NN=C2c3ccccc3-c3ccccc32)c1,0,0.73961043,524 -298080,CC1=C(C)CC2(CC1)C(=O)NC(=O)NC2=O,0,0.38807386,5832 -298088,Cc1cc(N=Nc2ccccc2)cc(C)c1NC(=O)C(F)(F)F,0,0.34877083,7226 -298107,CC(=O)Nc1ccc2c(c1)C(=O)c1cccc(C(=O)O)c1-2,0,0.3174762,8605 -298109,N#CC(OC(=O)c1ccccc1)c1ccccc1,0,0.36285996,6695 -298111,Cc1cc(C)c(C)c(C(=O)C(=O)c2ccccc2)c1,0,0.24333344,13025 -298112,Cc1cc(C)c(C)c(C(O)(C(=O)O)c2ccccc2)c1C,0,0.50868136,2945 -298114,Cc1cccc(CC2(O)C(=O)Nc3ccccc32)n1,0,0.3454801,7354 -298195,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)O,0,0.15682626,19274 -298200,O=C1C=C(c2ccccc2)C(c2ccccc2)C1O,0,0.46976233,3610 -298201,Clc1ccccc1N=Nc1ccccn1,0,0.42328134,4786 -298213,CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C)cc3)c2S1(=O)=O,0,0.44400308,4225 -298221,CCCCN1CC(C)(C)Oc2cccc(F)c2S1(=O)=O,0,0.25470766,12203 -298237,C=CCCC1CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1,0,0.2573893,12031 -298243,CC(=O)c1cccc(-c2ccc(CN3C(CC(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)c1,0,0.19216381,16688 -298263,COc1ccccc1CNCCS(=O)(=O)NCc1ccccc1,0,0.30448925,9254 -298267,O=S(=O)(CCNCc1ccco1)NCc1ccccc1,0,0.35263693,7066 -298268,COc1ccccc1CNS(=O)(=O)CCNCc1ccco1,0,0.20186786,15968 -298270,CCCCCCCCNS(=O)(=O)CCNCc1ccco1,0,0.40471503,5309 -298289,O=S(=O)(c1ccc(Br)cc1F)N1CCCCC1CCO,0,0.2497445,12585 -298305,O=C(Cn1cc(COc2cc(F)cc(F)c2)nn1)c1ccc(O)cc1,0,0.32383114,8311 -298319,CCCCCCCCNCCS(=O)(=O)NC1CCCCC1,0,0.28615883,10215 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_metrics.csv b/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_metrics.csv deleted file mode 100644 index 0513f377eea6abc6451ccd12b2970cd96fc0a9bd..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_metrics.csv +++ /dev/null @@ -1,11 +0,0 @@ -roc_auc,average_precision,pr_auc_enrichment,rows,positive,negative,prevalence,precision_at_1pct,ef_at_1pct,precision_at_5pct,ef_at_5pct,precision_at_10pct,ef_at_10pct,fold -0.8128987889038426,0.19967905161454516,10.750131798864318,24119,448,23671,0.018574567768149593,0.33884297520661155,18.242307408500587,0.1517412935323383,8.169304148898364,0.10033167495854063,5.40156175965411,0 -0.8070021234740413,0.23756348174328154,13.338375156980938,23750,423,23327,0.017810526315789475,0.40336134453781514,22.647356815066452,0.16077441077441076,9.026932047026609,0.09642105263157895,5.41371158392435,1 -0.8067938119801719,0.24717686413139933,12.53860819866553,23994,473,23521,0.01971326164874552,0.42916666666666664,21.770454545454545,0.185,9.384545454545455,0.1125,5.706818181818182,2 -0.8110258698874026,0.2302710097472039,12.145776865891788,23841,452,23389,0.018958936286229605,0.3891213389121339,20.52442885177917,0.16680637049455155,8.79829796230222,0.10230607966457023,5.396193020537652,3 -0.819266458527557,0.22026372889396603,11.532072365693631,24136,461,23675,0.019100099436526352,0.3925619834710744,20.552876427457377,0.16984258492129245,8.892235639176386,0.11060480530240265,5.790797355268525,4 -0.8215408622428194,0.25581720086606585,13.091789094644664,23797,465,23332,0.019540278186326008,0.46638655462184875,23.867958796421796,0.17394957983193277,8.902103551097857,0.11218487394957984,5.741211710490648,5 -0.8235569153319185,0.2564951728391848,13.030283620195767,23775,468,23307,0.01968454258675079,0.4411764705882353,22.41233031674208,0.1757779646761985,8.929745961915852,0.10933557611438183,5.554387440426128,6 -0.8068963339839791,0.2504921740733612,12.231102721925538,24170,495,23675,0.020479933802234174,0.4214876033057851,20.58051590282995,0.1902398676592225,9.289086063279612,0.11667356226727348,5.696969696969697,7 -0.8295866145371192,0.24979537780537742,13.021941651680327,23980,460,23520,0.019182652210175146,0.4583333333333333,23.893115942028984,0.18265221017514596,9.521739130434783,0.11009174311926606,5.739130434782609,8 -0.8496269346392353,0.25903794181844697,14.140001830994947,23636,433,23203,0.018319512607886276,0.45147679324894513,24.64458541624034,0.1785109983079526,9.744309367221172,0.10998307952622674,6.003602927671813,9 diff --git a/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_summary.json b/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_summary.json deleted file mode 100644 index 1c2921bee197892081126bec26fd00b9939129cd..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/kfold/kfold_summary.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:18fcd06622f5c4c3486c87c301c40148409ce0caa588982823ac93738944cd2c -size 18733 diff --git a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_summary.json b/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_summary.json deleted file mode 100644 index 6dcfc8980ff0d30ae5510373daaa974eb4a8d6dd..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_summary.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:faa7b598e2e02772cef59f7e5fb6eb7b10c1f45ab5a2be152ae173aa1d65b894 -size 977 diff --git a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_test_predictions.csv b/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_test_predictions.csv deleted file mode 100644 index 44370d4d68e414a41788f04cb4009d55c698970b..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_test_predictions.csv +++ /dev/null @@ -1,29552 +0,0 @@ -row_index,smiles,true_label,predicted_probability,descending_rank -172,Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0,0.36954325,8427 -362,C1CCc2nnnn2CC1,0,0.26179934,14878 -409,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0,0.22469728,17784 -418,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,0,0.64210945,1537 -778,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,0,0.238003,16676 -828,COc1ccc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1,1,0.7762321,401 -829,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,0,0.11494486,27159 -856,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0,0.775781,405 -972,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0,0.48636582,4489 -1072,C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]1[C@@H]2C,0,0.3568446,9053 -1146,CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O,0,0.090571806,28444 -1147,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@@H]4NC(=O)c5csc(n5)[C@@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@@H]5CSC(=N5)/C(=C/C)NC(=O)[C@@H]([C@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@@H]2O)C(=O)O[C@H]4C)n1)C(N)=O,1,0.037746333,29523 -1168,C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5S[C@H]5C[C@]43C)[C@H]1CC[C@H]2O,0,0.22864223,17461 -1195,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0,0.3569985,9048 -1223,CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1O,0,0.32047346,10931 -1224,CCO[C@H]1O[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O,0,0.3625967,8799 -1239,C=CC[NH+]1/C(=C\CO)[C@H]2C[C@@H]3[C@@H]1CC[C@]31c3ccccc3N3/C=C4/[C@@H]5C[C@H]6[C@H](CC[C@@]67c6ccccc6N(/C=C/2[C@H]31)[C@@H]47)[NH+](CC=C)/C5=C\CO,0,0.46882966,4969 -1254,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,0,0.15240261,24334 -1261,NC(N)=NC[C@@H]1COC2(CCCCC2)O1,0,0.23396069,17015 -1263,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,0,0.18609564,21306 -1315,CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](N)C[C@@H]3N)O[C@H]2[C@H]1O,0,0.21645245,18508 -1376,C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@@H]12,0,0.14820084,24705 -1390,COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC,0,0.27411646,13943 -1409,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0,0.39974892,7174 -1423,CCN[C@]1(c2cccs2)CCCCC1=O,0,0.20943038,19172 -1444,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,0,0.29308075,12558 -1453,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.27463737,13906 -1454,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0.24072915,16441 -1528,CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O,1,0.57947683,2493 -1538,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,0,0.120837264,26771 -1540,CCCCC1C(=O)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O,1,0.13919716,25455 -1547,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.08275565,28734 -1567,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,0,0.5613259,2818 -1599,O=C1CC(O)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1,0,0.5868471,2350 -1606,O=C(NC(c1ccc(Cl)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1,0,0.22518624,17744 -1614,O=C(Nc1nc(COc2ccccc2)cs1)C1CCC1,0,0.21386914,18749 -1626,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCOCC4)cc3C2=O)cc1C,0,0.16581313,23097 -1638,Clc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1,0,0.7173822,791 -1646,CCN=C1S/C(=C\c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1CC,0,0.7011006,925 -1656,Cn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cn1,0,0.21459077,18677 -1672,CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1,1,0.59232336,2258 -1675,Cc1cc(NC(=O)CCC2CCCCC2)no1,0,0.14704695,24802 -1682,CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1,0,0.16270868,23365 -1695,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(Br)c2cccnc12,0,0.4164261,6547 -1699,COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1,0,0.5396845,3224 -1703,O=C(CNC(=O)c1ccco1)NCC(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.20816977,19274 -1704,O=C1/C(=C/c2cccc3ccccc23)CCCc2ccccc21,0,0.83940136,159 -1708,COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1,0,0.30189463,12038 -1724,CC(=O)O[C@H]1CC[C@@]2(C)C(CCC3C2CC[C@]2(C)OC(=O)CCC32)C1,0,0.23196763,17177 -1726,CN1CCC(C2(O)c3ccccc3CSc3sccc32)CC1,0,0.21902339,18298 -1729,O=C(CSc1nnc2n1CCCN2C(=S)Nc1ccc(Cl)cc1)c1ccccc1,0,0.14803223,24716 -1732,O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2,0,0.20988531,19133 -1752,Cc1ccc(C23CC4CC(CC(CC(=O)N5CCOCC5)(C4)C2)C3)cc1,0,0.14833069,24699 -1762,O=C(Nc1c(C(=O)NC2CCCCC2)cnn1-c1ccccc1)c1cccs1,0,0.3274182,10526 -1773,COc1nc(C)nc2c1ccc1ccccc12,0,0.56898385,2683 -1775,COc1ccc(-c2nncnn2)cc1,0,0.14653192,24845 -1777,c1ccc(-c2cc(N3CCCCC3)nc(-c3ccccc3)n2)cc1,0,0.3974545,7271 -1786,O=C(CSc1ncccn1)N1CCN(Cc2ccccc2)CC1,0,0.16376983,23267 -1788,O=C(COC(=O)c1cccs1)c1ccc2ccccc2c1,0,0.2628329,14785 -1805,CCc1ccc(C2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)cc1,1,0.44548783,5638 -1812,COC(=O)c1sccc1NC(=O)CCC1CCCCC1,0,0.312303,11406 -1822,O=C(NC1CCCCC1)c1ccccc1NC(=O)C1CC1,0,0.20372066,19649 -1833,c1ccc(Cc2cc(-c3ccccc3)on2)cc1,0,0.38698274,7704 -1837,Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)n1,0,0.08128185,28772 -1848,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc2c1CCC2,0,0.25027946,15722 -1849,CC1=NN(/C(=N\c2nnc(C)s2)Nc2ccccc2)[C@H](c2cccc3ccccc23)S1,0,0.6835534,1105 -1852,COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1,0,0.30488947,11841 -1855,COc1ccc(-c2csc(N3CCN(C(=O)c4ccccc4)CC3)n2)cc1,0,0.47541714,4782 -1885,Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1,0,0.2820138,13393 -1905,O=C(CCCCCCCC(=O)NCC1CCCO1)NCC1CCCO1,0,0.22343753,17896 -1906,CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O,0,0.30691108,11722 -1908,O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)C1CCCO1,0,0.40178162,7089 -1911,O=C(NCCCCCCNC(=O)C1CCCC1)C1CCCC1,0,0.20813744,19277 -1914,c1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2-c2cccs2)cc1,0,0.63659877,1607 -1918,N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2,0,0.7884759,346 -1974,COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1,0,0.72378653,739 -1982,O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21,1,0.8353991,174 -1986,CC1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1,0,0.1590062,23717 -1991,O=S1CC/C(=N\O)c2ccccc21,0,0.27590525,13816 -2005,N#CC1=C(N)SC(N)=C(C#N)C1C1C=CCCC1,0,0.27608237,13806 -2009,Cc1c(NC2=NC3(CCCCC3)Cc3ccccc32)c(=O)n(C)n1-c1ccccc1,0,0.59017503,2297 -2010,O=C(Cc1ccccc1)N/N=C/c1ccc(OC(=O)/C=C\c2ccco2)cc1,0,0.47373006,4830 -2015,CCOC(=O)c1cnc(SC)nc1Nc1cccc2ccccc12,0,0.6087441,2026 -2017,Cc1nc2ccccc2n1CC(=O)NCCN1CCOCC1,0,0.14616069,24881 -2021,O=C(CCC1CCCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1,0,0.07844877,28876 -2042,Cc1ccc(N2C(=O)c3ccccc3NC2C(C)Cc2ccc3c(c2)OCO3)cc1,0,0.36929297,8440 -2068,CN(C(=O)Cc1ccccc1)n1cnnc1,0,0.17527266,22271 -2075,O=C(c1cccc(COc2cccc3ccccc23)c1)N1CCCC1,0,0.32315338,10772 -2093,O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1,1,0.4162181,6552 -2098,c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1,0,0.27717754,13723 -2107,Cc1cc(C)nc(Sc2ncnc3sc4c(c23)CCC4)n1,1,0.67008793,1225 -2108,O=C(Oc1cccc(N2C(=O)CCC2=O)c1)c1ccccc1,0,0.28423092,13219 -2111,O=C(CN1C(=O)C(=O)c2ccccc21)NC1CCCCC1,0,0.4122908,6701 -2143,C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1C1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1,0,0.6646423,1287 -2150,O=c1[nH]c(=S)ccn1C1OC(CO)C(O)C1O,0,0.580875,2466 -2159,CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1,1,0.36452582,8672 -2162,O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1,0,0.17049715,22687 -2164,N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2,0,0.5956382,2205 -2168,O=S(=O)(NCCCc1ccccc1)c1cccc2nsnc12,0,0.2838523,13249 -2169,CC(=O)N1CN2CN(C1)CN(C(C)=O)C2,0,0.24351877,16232 -2172,c1ccc2c(c1)nnn2CNc1nccs1,0,0.25925115,15061 -2174,N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccoc1,0,0.6335409,1654 -2179,O=C1N=C(N2CCCC2)CN1c1ccccc1,0,0.17594968,22221 -2184,O=c1c(Cl)c(O)c2cccc3c4ccccc4n1c23,0,0.6007316,2139 -2185,O=C1CCNc2ccc(-c3ccccc3)cc21,0,0.51545024,3741 -2186,COC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2[nH]1,0,0.608278,2031 -2187,O=S(=O)(CCOc1ccccc1)N1CCOCC1,0,0.27332377,14009 -2188,O=C1c2ccccc2C(=O)N1CC1=NCCc2ccccc21,0,0.3117798,11438 -2190,COc1ccc(CCN2C(=O)CN(Cc3ccccc3)CC2=O)cc1OC,0,0.33381113,10161 -2201,Cc1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1nc2ccccc2n1C,0,0.58166945,2452 -2206,N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1,0,0.643884,1514 -2233,Cc1cc2c(cc1C)CSC(c1ccc3ccccc3c1O)SC2,0,0.83820397,164 -2236,Oc1ccc2ccccc2c1/C=N/c1nccs1,0,0.61064965,1989 -2240,O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21461833,18674 -2307,Cc1cc2c(cc1C)CSC(c1c(O)ccc3ccccc13)SC2,0,0.7936595,314 -2320,CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1,0,0.20983934,19137 -2342,O=S1(=O)N=C(Oc2cccc3ccccc23)c2ccccc21,0,0.62202054,1820 -2347,CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.42074946,6381 -2348,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccnc1,0,0.12678091,26351 -2354,O=C(O)C1CCCCC1C(=O)Nc1cccc2ccccc12,0,0.23854423,16629 -2369,Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCc4ccccc43)cc2c1,0,0.39370975,7405 -2377,CC(=O)Nc1ccc(S(=O)(=O)N(c2cccnc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.26915133,14302 -2413,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2611449,14930 -2431,CC1(C(=O)O)CCC(C(=O)Nc2ccc3ccccc3c2)C1(C)C,0,0.1018763,27911 -2432,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1,0,0.3243109,10691 -2435,COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.2223155,17996 -2443,O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCCCCC1)OCCO3,1,0.35593382,9096 -2458,CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(c3nnnn3CCN3CCOCC3)C(C)C)cc2c1,0,0.2052968,19515 -2462,O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCOCC1,0,0.34135738,9773 -2465,CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.056711525,29363 -2466,CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)c2)CC1,0,0.22190018,18040 -2506,COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCC(C)CC2)cc1,0,0.3096925,11561 -2509,O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.18751623,21165 -2510,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1,0,0.21926436,18270 -2511,CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1,0,0.09158786,28400 -2531,CCC(c1nnnn1CC1CCCO1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O,0,0.16622582,23064 -2537,O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1,0,0.29875925,12223 -2551,Cc1nc(Nc2nc3c(c(=O)[nH]2)CCC3)nc2ccccc12,0,0.63856244,1585 -2560,Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.13982122,25406 -2568,CCn1nnnc1SCC(=O)Nc1cc(C)on1,0,0.06663922,29171 -2571,COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12,0,0.6651166,1276 -2604,Cc1cc(C)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C,0,0.22174557,18056 -2609,O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.26799303,14395 -2632,COc1ccc(CCNC(=O)C(=O)N2CCCCC2)cc1OC,0,0.1231027,26627 -2636,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.41691548,6521 -2638,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC1CCCCC1,0,0.15467592,24125 -2643,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1,0,0.08727925,28563 -2658,COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1,0,0.1036521,27820 -2662,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,0,0.17282233,22475 -2663,Cc1c(NC(=O)CCC(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.048735727,29452 -2665,COc1ccc(CNC(=O)C(c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1,0,0.17766036,22064 -2693,Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1,0,0.3166556,11153 -2698,COc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C,0,0.211538,18968 -2699,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC3CCCC3)c3cccs3)n2)o1,0,0.09320971,28325 -2739,O=C(NCc1ccco1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.15508321,24084 -2741,CCCCCC1CC(CC(=O)Nc2nncs2)C(=O)O1,0,0.13009456,26123 -2744,S=C1NNC2(NN1)C1CC3CC(C1)CC2C3,0,0.32538113,10629 -2755,CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc2ccccc12,1,0.66874313,1242 -2766,O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,0,0.18955049,20981 -2776,CC1(C)C(c2ccco2)=[N+]([O-])C2(CCCCC2=O)N1O,0,0.1511708,24442 -2787,O=C(NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.34461015,9600 -2791,O=C(Nc1ccccn1)C(=O)N1CCCCC1,0,0.19390294,20577 -2799,c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCCC4)c13)O2,0,0.5268646,3486 -2814,O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1)NCc1ccco1,0,0.12636556,26380 -2823,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.67948,1139 -2831,COCCN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1,0,0.12428678,26546 -2841,COc1ccc(CNC(=O)C(c2ccco2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1,0,0.2854263,13130 -2847,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCCCCC1,0,0.12931766,26171 -2849,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1,0,0.11465241,27184 -2861,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCc1ccccc1,0,0.15776472,23821 -2882,O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1,0,0.16757886,22944 -2884,COc1cccc(-n2c(SCC(=O)NC3CCCC3)nnc2-c2ccco2)c1,0,0.21300022,18833 -2895,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCO2,0,0.24118052,16399 -2917,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21,0,0.16056305,23578 -2918,O=C(N1CCCCCC1)n1c(Cc2ccccc2)nc2ccccc21,0,0.29561135,12398 -2923,Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C,0,0.18015712,21842 -2928,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.07007331,29098 -2930,CC(C)C(c1nnnn1C1CCCCC1)N1CCCc2ccccc21,0,0.14552762,24932 -2936,CC(C)C(c1nnnn1C1CCCC1)N1CCOCC1,0,0.13867061,25500 -2939,COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c3nnnn3c2c1,0,0.21084027,19033 -2944,CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1,0,0.20191404,19833 -2947,O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O,0,0.5841503,2397 -2951,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.07007331,29099 -2953,CC(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,0,0.06653509,29173 -2954,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12,0,0.46614307,5033 -2962,COCCNC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.113132395,27273 -2964,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCC2)cc1,0,0.4216291,6352 -2968,COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1cnn(C(C)C)c1,0,0.19866982,20134 -2982,O=C(CSc1nc2cccnc2n1Cc1ccccc1)NC1CCCCC1,0,0.34059656,9816 -2988,O=C(COc1ccccc1)N1CCN(C2CC3CCC2C3)CC1,0,0.09750336,28134 -3001,O=C1c2ccccc2C(=O)N1CCSc1ncn[nH]1,0,0.15084048,24464 -3002,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCN1CCOCC1,0,0.13761121,25570 -3011,Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccn1,0,0.12000293,26818 -3014,CCc1nnc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)s1,0,0.3235238,10744 -3018,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07969889,28837 -3027,CC(C)CCNC(=O)C(c1cccnc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.15540794,24051 -3028,O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1nccs1,0,0.18259805,21618 -3029,O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1cccs1,0,0.13218854,25980 -3045,COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N,0,0.2358387,16854 -3052,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,0,0.21898153,18303 -3054,CC(C)(NC(=O)N1CCOCC1)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1,0,0.11833074,26936 -3063,Cn1c(=O)c2c(nc(SCC(=O)N3CCCCCC3)n2C)n(C)c1=O,0,0.06098452,29296 -3065,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NCc1ccccc1,0,0.17467837,22327 -3069,COc1ccc(Cc2nnc(SCC(=O)NC3CCCC3)o2)cc1,0,0.12625603,26388 -3072,O=C(NCC1CCCO1)C(c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.040803403,29506 -3082,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)C12CC3CC(CC(C3)C1)C2,0,0.30429518,11886 -3083,Cc1nc2ccccc2c(=O)n1NC(=O)c1ccco1,0,0.2355191,16876 -3100,CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1,0,0.1703564,22698 -3115,O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccco1,0,0.15217473,24352 -3116,O=C(CCN1CCOCC1)NCC1COc2ccccc2O1,0,0.13923128,25453 -3127,CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1,0,0.09098759,28426 -3128,CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1,0,0.07304192,29027 -3130,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1cccs1,0,0.08447193,28675 -3138,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1,0,0.062217444,29259 -3139,O=C(c1ccco1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.15348625,24251 -3153,O=C(NCC1(c2ccccc2)CCCC1)C(=O)N1CCOCC1,0,0.13665481,25636 -3157,O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2,0,0.39400464,7397 -3158,O=C(CN(Cc1cccs1)C(=O)c1csnn1)NC1CCCC1,0,0.15013221,24538 -3162,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C)(C)C(=O)NC2CCCCC2)no1,0,0.03779062,29522 -3164,O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1cccs1,0,0.37599045,8148 -3174,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.071862265,29053 -3179,Cc1ccc(NC(=O)CS(=O)CC(=O)N(c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1,0,0.20938545,19175 -3180,CCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2ccccc21,0,0.17982246,21869 -3181,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccn1,0,0.46519002,5063 -3187,O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1ccccc1Cl,0,0.39714512,7279 -3194,COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCCCC2)cc1OC,0,0.38814715,7653 -3206,O=C(NCCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1,0,0.10655596,27660 -3207,COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCCC3)n2)cc1,0,0.32543012,10626 -3213,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccco3)ccc12,0,0.37567002,8168 -3218,CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1,0,0.21310368,18825 -3219,COCCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccco1,0,0.16430973,23223 -3221,O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21,0,0.12353975,26599 -3223,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1nccs1,0,0.1684045,22867 -3225,CC12C=CC3(O1)C(C(=O)N(c1ccccc1)C3C(=O)NC1CCCC1)C2C(N)=O,0,0.13537464,25725 -3232,COc1ccc(NC(=O)CCn2nnc(-c3ccc(C)cc3)n2)cc1OC,0,0.1342962,25826 -3233,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1,0,0.12852484,26235 -3237,COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1,0,0.33506718,10097 -3238,OC(CN=c1sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1,0,0.4927701,4304 -3241,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,0,0.16713609,22991 -3242,Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)OCCO2,0,0.424257,6256 -3258,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccco1,0,0.14964856,24581 -3268,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1,0,0.12789631,26269 -3274,Cc1ccc2nc(N3CCN(Cc4nnnn4C4CCCC4)CC3)c(C#N)cc2c1,0,0.3220019,10835 -3294,CC1(C)CC(=O)c2sc(NC(=O)Cc3cccs3)nc2C1,0,0.13588423,25689 -3295,COCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccs1,0,0.089412235,28486 -3296,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCCO3)no1,0,0.05986488,29316 -3301,Cc1cc(NC(=O)CCCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.050706513,29430 -3309,S=C(NC1CCCCC1)N(CCc1nc2ccccc2[nH]1)C1CCCC1,0,0.3462886,9538 -3313,C1CCC(C23CC4CC(CC(C4)C2)C3)NC1,0,0.39728433,7274 -3318,CC1(C)Cc2c(sc(/N=C/N3CCCC3)c2C#N)C(C)(C)N1,0,0.33919793,9874 -3323,CC1CCN(C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)CC1,0,0.24802646,15893 -3324,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2csnn2)o1,0,0.18115893,21744 -3329,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1,0,0.09315387,28328 -3343,O=C(Cc1c[nH]c2ccccc12)OCCOC(=O)Cc1c[nH]c2ccccc12,0,0.41457114,6604 -3355,O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2,0,0.20868309,19230 -3359,O=C(NC1CCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCC1,0,0.1619953,23432 -3368,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1,0,0.087583154,28549 -3369,Cn1c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)nc2ccccc21,0,0.16571504,23105 -3376,Cc1cc(C)nc(N2CCCC(C(=O)NCC(c3ccccc3)c3ccccc3)C2)n1,0,0.31347886,11339 -3379,Clc1ccc2nc(C3CCN(Cc4nnnn4C4CCCCC4)CC3)[nH]c2c1,0,0.26697147,14485 -3380,Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1,0,0.15479682,24111 -3384,O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1,0,0.12704135,26333 -3398,Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1,0,0.17508402,22290 -3404,O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)C(F)(F)F)C1CC1,0,0.13356853,25879 -3408,Cc1ccc(CNCC2CCCO2)o1,0,0.3410127,9793 -3411,O=C(NC1CCCCC1)C(c1ccco1)N(CCc1ccccc1)C(=O)C(F)(F)F,0,0.1829499,21591 -3413,CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,0,0.093261436,28324 -3419,Cc1cc(NC(=O)CCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.027048018,29546 -3425,Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12,0,0.20967737,19150 -3429,CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1cccs1,0,0.107831195,27591 -3431,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2cccnc2)no1,0,0.04861504,29454 -3460,COc1cccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)c1OC,0,0.13970903,25417 -3464,O=C(NCCCN1CCCC1=O)NC1CCCCC1,0,0.13869107,25494 -3473,O=C(NCCc1ccccc1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.13857621,25508 -3477,O=C(CN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2)NCc1cccs1,0,0.23526928,16901 -3482,O=C(CSc1nc2ccccc2n1CC(=O)N1CCOCC1)N1CCCC1,0,0.061507765,29282 -3489,O=C(CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1)NC1CCCC1,0,0.08777122,28543 -3505,Cc1ccc(SCc2[nH]nc3c2C(C(C)C)C(C#N)=C(N)O3)cc1,0,0.572869,2616 -3514,OC(CNCC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,0,0.5718037,2643 -3517,COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1,0,0.35467884,9167 -3521,COc1ccc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC,0,0.47239283,4863 -3522,O=C(NCc1cccs1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.11374616,27247 -3534,S=C(c1nc2ccccc2[nH]1)N1CCOCC1,0,0.058025584,29346 -3535,Cc1ccc2c(c1)N(CC(=O)NCc1cccnc1)C(=O)CO2,0,0.16382438,23257 -3538,O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1ccc(F)c(F)c1,0,0.43766066,5861 -3546,Cc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.27396673,13958 -3547,O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NC1CCCCC1,0,0.1461722,24879 -3549,CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccco1,0,0.20186076,19839 -3562,O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccccc1,0,0.2880746,12928 -3567,O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.17899844,21956 -3572,CC(C)C1Oc2ccccc2N(CC(=O)N(Cc2ccccn2)C2CC2)C1=O,0,0.2879731,12938 -3579,Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2,0,0.36410812,8695 -3580,c1csc(C(c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1,0,0.1947898,20497 -3585,Cc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1,0,0.37742132,8090 -3586,c1ccc2sc(C3CCN(Cc4nnnn4Cc4ccc5c(c4)OCO5)CC3)nc2c1,0,0.36286172,8785 -3587,c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2c1,0,0.145093,24965 -3594,COc1ccc(CCNC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1,0,0.12868746,26222 -3598,c1csc(C(c2nnnn2C2CCCCC2)N2CCCC3(CCCCC3)C2)c1,0,0.1555984,24027 -3608,CCCn1nnnc1SCC(=O)Nc1cccc(NC(=O)c2ccco2)c1,0,0.061422173,29285 -3615,CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1,0,0.10310528,27856 -3616,N#CCN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.13586865,25691 -3617,c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1,0,0.52087134,3621 -3619,Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCN1CCN(C)CC1,0,0.6577085,1348 -3620,O=C(NC1CCCC1)C(c1ccncc1)N(CC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.055275198,29381 -3623,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1,0,0.063798375,29226 -3624,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,0,0.12129342,26742 -3625,O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1,0,0.114490785,27200 -3627,COc1cccc(CN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3cccs3)n2)c1,0,0.13401148,25846 -3630,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1,0,0.08298764,28725 -3634,Cc1ccc2c(c1)cc(CN(Cc1cccnc1)C(=O)NCc1ccccc1)c1nnnn12,0,0.34097138,9795 -3636,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21615364,18537 -3640,Cn1c(C(=O)OC(C(=O)NCc2ccco2)c2ccncc2)cc2sccc21,0,0.19767347,20218 -3642,CC(C)(C)n1nnnc1C(c1cccs1)N1CCN(C(=O)c2ccco2)CC1,0,0.14032818,25349 -3644,O=C(Nc1ccc2nc(-c3ccccn3)[nH]c2c1)C1CCCCC1,0,0.5437742,3141 -3645,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NCC1CCCO1,0,0.13343042,25891 -3648,Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2cccnc2)cc2sccc21,0,0.20166165,19858 -3657,Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccccn2)cc2sccc21,0,0.2526338,15538 -3669,O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccco1,0,0.50366193,4011 -3672,O=C(Nc1ccc2nc(-c3ccc4nc[nH]c4c3)[nH]c2c1)c1cccs1,0,0.7882837,350 -3674,CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc(F)cc1,0,0.2452729,16092 -3675,Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1ccccc1)c1nnnn12,0,0.42048758,6389 -3687,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1,0,0.3169488,11138 -3689,O=C(OC(C(=O)NC1CCCC1)c1cccnc1)C1=Cc2ccccc2OC1,0,0.18734914,21191 -3696,Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1,0,0.20860521,19235 -3699,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCCC2)s1,0,0.39891303,7207 -3701,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1,0,0.11433226,27208 -3703,O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1,0,0.18298931,21588 -3707,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccc2c(c1)OCO2,0,0.23907419,16574 -3708,O=C(OC(C(=O)NC1CCCC1)c1ccccn1)c1cccs1,0,0.1787432,21989 -3712,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NC1CCCC1,0,0.18610975,21303 -3715,O=C(OC(C(=O)NC1CCCCC1)c1ccccn1)c1cccs1,0,0.16838019,22872 -3726,NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1,0,0.12653005,26369 -3730,CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1,0,0.21208842,18924 -3733,Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCCCC2)cc1,0,0.12397415,26572 -3736,COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1,0,0.13095346,26068 -3747,Cc1ccccc1NC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1,0,0.49037272,4384 -3750,CC(=O)Nc1ccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1,0,0.30309927,11955 -3758,CN(C(=O)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1)C1CCCCC1,0,0.30923474,11576 -3759,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1,0,0.35851228,8979 -3764,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCCCC1,0,0.09191604,28390 -3774,CCN(Cc1ccccc1)C(c1ccccn1)c1nnnn1C1CCCCC1,0,0.19891244,20111 -3807,COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c1,0,0.34569702,9557 -3815,O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12,0,0.12916295,26188 -3823,CCOc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cc1,0,0.17871356,21991 -3841,CCC(C)(C)n1nnnc1CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1,0,0.20222168,19799 -3842,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCO2,0,0.0918742,28394 -3843,c1ccc(-c2nc3c(ccc4ccccc43)[nH]2)nc1,0,0.84945107,139 -3844,O=C(Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1,0,0.6597194,1333 -3853,O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)NC1CCCC1,0,0.15376729,24224 -3870,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(C)CC1,0,0.09045093,28452 -3871,c1ccc2c(c1)ncn2CCOCCOCCn1cnc2ccccc21,0,0.2639831,14696 -3873,O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21,0,0.80006975,277 -3880,CN1CCN(C(=O)C2(NC(=O)NCc3ccccc3)CCCCC2)CC1,0,0.17487095,22316 -3886,c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.21405797,18732 -3887,O=C(NCc1ccccc1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,0,0.16236567,23392 -3889,O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.27740228,13710 -3907,O=S(=O)(NCC1OCCc2ccccc21)c1ccccc1,0,0.27601448,13811 -3914,CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1,0,0.47912753,4680 -3923,Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)c1,0,0.2977595,12282 -3934,O=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1,0,0.121151805,26749 -3959,COc1ccc(NC(=O)N(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1,0,0.33253905,10232 -3981,Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1,0,0.26181114,14877 -3987,CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S,0,0.48880708,4433 -3991,COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)NC2CCCCC2)cc1OC,0,0.39575952,7332 -4000,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.3209678,10895 -4007,CC(C)N1C2OC(C3OC4C(O3)N(C(C)C)S(=O)(=O)N4C(C)C)OC2N(C(C)C)S1(=O)=O,0,0.26251712,14816 -4019,CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCc2ccccc21,0,0.3024807,11994 -4023,O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3,0,0.27552775,13848 -4040,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.1894251,20991 -4042,O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc2C1,0,0.28272048,13343 -4044,O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1CC1CCCO1)OCO3,0,0.2956038,12400 -4050,O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCCO3,0,0.25175503,15622 -4077,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.18854834,21067 -4087,CCOc1cc(S(=O)(=O)NC2CC2)c(OCC)cc1-n1cnnn1,0,0.10118707,27946 -4114,CCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12,0,0.28924498,12838 -4116,Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.112271465,27335 -4119,O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CC1CCCO1)OCO3,0,0.31564203,11209 -4121,CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCCCC1,0,0.15449207,24143 -4122,Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18402597,21502 -4123,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.105545394,27720 -4135,Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1,0,0.714512,813 -4141,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccncc1,0,0.18493876,21412 -4146,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccc(Cl)cc1,0,0.41165644,6719 -4148,CCCN(CC1CC1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1,0,0.14906566,24638 -4151,Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1,0,0.77748317,394 -4152,CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.36955678,8426 -4153,Cc1cc(S(=O)(=O)NCC(c2ccccc2)c2ccccc2)ccc1-n1cnnn1,0,0.3120179,11423 -4158,CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1,0,0.32823944,10474 -4172,O=S(=O)(c1ccc2ccccc2c1)N(CC(O)COCc1ccco1)c1ccccc1,0,0.42584705,6200 -4175,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CC(C)CC3,0,0.25107807,15666 -4176,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)CC1,0,0.13283527,25933 -4177,CC1(C)C2CCC1(CS(=O)(=O)N1CCOCC1)C(=O)C2,0,0.15419507,24172 -4178,CSc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14000784,25381 -4191,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.24955644,15783 -4192,O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)Nc1ccccc1,0,0.23922665,16561 -4196,O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.15970945,23650 -4211,CCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.17145309,22606 -4215,O=C(O)CN=C1NC2(CCCCC2)Cc2ccccc21,0,0.19360182,20611 -4219,Cc1ccc2cc(CN(CCCN3CCOCC3)C(c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C,1,0.30638477,11750 -4225,Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCC3)[nH]c(=O)c2c1C,0,0.22319885,17917 -4231,Cc1sc2nc(CN(Cc3ccccc3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C,0,0.29473355,12455 -4239,Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1,0,0.499084,4124 -4242,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2oc3ccccc3c2c1,0,0.4812849,4626 -4252,O=C(NCc1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,0,0.43242112,6013 -4256,COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1OC,0,0.37569845,8164 -4258,CCOc1ccc2[nH]cc(C(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2c1,0,0.22344905,17894 -4259,Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1,0,0.16682044,23015 -4282,COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CC1)CC2,0,0.43050805,6060 -4293,Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCCC3)[nH]c(=O)c2c1C,0,0.22319885,17918 -4294,O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2,0,0.19044651,20911 -4302,COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1,0,0.2147161,18664 -4304,CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1,0,0.39125225,7508 -4311,O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,0,0.28160146,13417 -4318,COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1,0,0.12909436,26192 -4326,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,0,0.15202783,24369 -4336,COc1cc(S(=O)(=O)N(Cc2cccs2)C2CC2)ccc1-n1cnnn1,0,0.2372053,16731 -4341,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1,0,0.4905692,4377 -4346,COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)NC1CCCC1,0,0.4638486,5097 -4350,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCOC(C)(C)C1,1,0.20120098,19902 -4366,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccc(Oc2ccccc2)cc1,0,0.5973222,2183 -4373,O=C(NC1CC1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1,0,0.119554564,26854 -4383,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.516997,3708 -4384,Cc1ccc2nsnc2c1S(=O)(=O)NC1CC1,0,0.1912224,20841 -4388,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)NCc3ccccc3)nc2n1,0,0.12581484,26425 -4390,CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1,0,0.39392594,7398 -4391,O=C(NCc1ccccc1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1,0,0.2154367,18606 -4412,CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21,0,0.36631092,8584 -4435,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.12286568,26645 -4446,O=S(=O)(c1cccc2ccccc12)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,0,0.48280826,4576 -4453,O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.2643501,14664 -4491,Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(=O)n(-c2ccccc2)n1C,0,0.17680798,22139 -4493,O=c1nc(N2CCCCC2)nc(Nc2ccccc2)[nH]1,0,0.3483154,9440 -4499,CC1=C(C)CC(C(=O)NCC(=O)c2ccccc2)C(C(=O)O)C1,0,0.20339145,19680 -4509,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccncc1,0,0.15620172,23976 -4512,Cc1nc(SCC(=O)N(C)C2CCCCC2)[nH]c(=O)c1Cc1ccccc1,0,0.08573284,28618 -4520,Cc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1Cc1ccccc1,0,0.090852864,28433 -4530,CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.11685271,27028 -4546,CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,0,0.14118129,25278 -4549,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,0,0.20121607,19900 -4559,Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1,0,0.6839124,1101 -4565,O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc2ccccc2c1,0,0.6011797,2129 -4593,O=C(/C=C/c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.5110252,3841 -4635,O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccs1,0,0.29852125,12239 -4676,O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1,0,0.1633793,23299 -4685,CC1(C(=O)O)CCC(C(=O)NC2CCCCC2)C1(C)C,0,0.13459216,25798 -4709,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCCC1,1,0.23102978,17247 -4723,Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)n2)o1,0,0.5326899,3346 -4746,Nc1nc(SCC(=O)NC2CCCCCC2)[nH]c(=O)c1-c1ccccc1,0,0.100969985,27957 -4752,O=S(=O)(N1CCCCC1)N1CCNCC1,0,0.36194628,8830 -4771,Cc1ccc(-c2noc(=O)n2CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cc1,0,0.31044236,11512 -4775,CC(C)C(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,0,0.11936282,26867 -4781,O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1,0,0.122199096,26686 -4791,O=C(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.1552814,24066 -4793,COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.1916855,20796 -4794,O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,0,0.16087723,23543 -4797,Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12,0,0.15607981,23989 -4803,O=C(NCc1ccco1)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1,0,0.2519753,15603 -4804,CC1CCCC(C)N1C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,0,0.088332556,28531 -4808,O=C(O)c1cccnc1NC1CCCC1,0,0.13754226,25578 -4823,COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1OC,0,0.19844232,20156 -4831,CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1,0,0.18429948,21467 -4849,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.29211858,12621 -4859,O=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1,0,0.46976948,4941 -4871,Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4)cc23)cc1,0,0.63846046,1586 -4875,O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1,1,0.14425954,25034 -4878,Cc1sc2nc(C3CC3)nc(NCCNS(=O)(=O)c3ccccc3)c2c1C,0,0.2716405,14118 -4886,O=C(COCc1nc2ccccc2c(=O)[nH]1)NCC1CCCCC1,0,0.24785946,15903 -4891,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)NCCc3ccccc3)nc2n1,0,0.10420197,27792 -4898,Oc1ccc(N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1,0,0.15522176,24071 -4902,O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1,0,0.284797,13173 -4904,O=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCO2,0,0.21147855,18974 -4912,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc2c(c1)OCO2,0,0.16803135,22900 -4915,O=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1nc2ccccc2c(=O)[nH]1,1,0.3223392,10815 -4918,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.18524158,21388 -4926,O=C(NCc1ccco1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.15721469,23883 -4938,CC(Cc1ccccc1)NC(=O)C1(c2ccccc2)CCOCC1,0,0.26418337,14678 -4944,O=C(N(Cc1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.22066079,18140 -4954,O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2,0,0.32050675,10928 -4971,O=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21,0,0.15445854,24149 -4975,O=c1oc(-c2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.51481223,3755 -4979,O=S1(=O)CCC(N2CCOCC2)C1,0,0.23890004,16590 -4986,O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1,0,0.70088935,929 -4998,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)nc(C)n1,0,0.47854125,4700 -5004,Cc1cc(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc12,0,0.5051417,3984 -5019,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1,0,0.21232308,18898 -5027,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1,0,0.6174391,1889 -5048,O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1,0,0.27614084,13801 -5065,O=C(CSc1nc2cccnc2n1Cc1ccccc1)N1CCCC1,0,0.25174958,15623 -5077,O=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,0,0.48301357,4570 -5085,Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cc3)n2)cc1,0,0.3018051,12046 -5093,Cc1ccc(-c2nnn(CC(=O)NCC3CC3)n2)o1,0,0.22641361,17649 -5098,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)no1,0,0.056107417,29375 -5099,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccccc1,0,0.14587982,24901 -5103,O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1cccc2ccccc12,0,0.18542056,21367 -5113,Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)c2csnn2)c2cccc3ccccc23)o1,0,0.32825333,10472 -5114,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCCCC1,0,0.16014874,23614 -5115,O=C(NC1CC2CCC(C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.26025668,14993 -5120,Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1,0,0.30457824,11861 -5128,COC(=O)c1sc(NC(=O)COc2cccc3ccccc23)nc1C,0,0.33509094,10094 -5132,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccccn1,0,0.36806327,8505 -5141,O=c1c2ccccc2nc(-c2ccco2)n1-c1nc2ccccc2s1,0,0.605499,2064 -5142,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccncc1,0,0.31661034,11154 -5146,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1,0,0.17754154,22074 -5156,O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,0,0.20836292,19260 -5160,O=C(Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21)NC1CCCC1,0,0.20611686,19432 -5163,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NC1CCCCC1,0,0.21265921,18861 -5170,Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1,0,0.39641982,7304 -5174,O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCOCC1,0,0.09491045,28254 -5185,O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1,0,0.15074344,24474 -5187,Cc1ccc(C(c2nnnn2C2CCCCC2)N2CCN3CCCC3C2)cc1,0,0.14018263,25365 -5192,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN4CCCC4C3)cc2c1,0,0.19980356,20028 -5195,O=C(COc1ccc2ccccc2c1)Nc1cccc2cccnc12,0,0.642729,1525 -5196,CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1,0,0.2863295,13074 -5201,CSc1nc(C)cc(Oc2ccc(OCCOc3ccccc3)nn2)n1,0,0.35534403,9123 -5206,O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1cccnc1,0,0.44035566,5794 -5208,Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1,0,0.19921307,20073 -5219,O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2ccccc2c1,0,0.15651722,23951 -5222,O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1,0,0.0515601,29426 -5226,Cc1nc(SCC(=O)Nc2c(C)nn(C)c2C)c2cnn(-c3ccccc3)c2n1,0,0.4316115,6030 -5227,c1ccc(Nc2nc(-c3ccccn3)cs2)cc1,0,0.6243327,1777 -5231,Cc1nn(C)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1,0,0.45389915,5401 -5240,Cc1ccc(-c2cnc(NC(=O)CCC(=O)N(C)Cc3ccccc3)n2C)cc1,0,0.19505398,20467 -5259,O=C(NC(=S)N1CCCCC1)c1cccnc1,0,0.23883654,16598 -5270,O=C(NC(=S)NC1CC1)c1cccnc1,0,0.20968518,19149 -5277,Cc1sc(NC(=O)CSc2nnnn2C2CCCCC2)c(C#N)c1C,0,0.23290807,17096 -5330,Cc1[nH]nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.31396598,11309 -5333,Cc1[nH]nc(N2CCCCC2)c1[N+](=O)[O-],0,0.31396598,11310 -5357,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1cccc2ccccc12,0,0.3968857,7288 -5361,O=C(NC1CCCCC1)NC1CC2CCCC(C1)N2C1CCCC1,0,0.39004046,7554 -5379,OCCN1CCOCCOCCN(CCO)CCN(CCO)CC1,0,0.30575895,11793 -5380,O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1,0,0.2206007,18145 -5386,CC1(C)CC(NCc2ccc3c(c2)OCO3)CCO1,0,0.17571767,22245 -5390,CN1CCOCCOCCN(C)C1=O,0,0.22439241,17807 -5395,NC(=O)CN1CCOCCOCCOCCOCCOCC1,0,0.19582078,20395 -5397,CC1(C)CC(O)(CNCc2ccc3c(c2)OCO3)CCO1,0,0.13164155,26022 -5399,Cc1cc(C)n(C(=O)CCCCCCCCC(=O)n2nc(C)cc2C)n1,0,0.19999954,20014 -5420,O=C(c1ccc2c(c1)OCO2)N1CCCC1,0,0.15665239,23938 -5424,Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1,0,0.24967587,15770 -5433,O=C(NCc1ccccc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.37277052,8284 -5441,OC(COc1cccc2ccccc12)CN1CCCC1,0,0.28214043,13379 -5445,CC1(C)Cc2c(ccc3ccccc23)C(=O)N1,0,0.48257595,4580 -5448,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccnc2)CC1,0,0.15548879,24044 -5450,Cc1ccccc1OCC(O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,0,0.24796218,15895 -5453,c1ccc(Sc2ncnc3c2oc2ccccc23)cc1,0,0.5490753,3027 -5458,O=C(Cn1nnc2ccccc21)N1CCCCC1,0,0.17210816,22543 -5467,CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1,0,0.5761764,2546 -5469,O=C(c1cccs1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.18324144,21566 -5480,CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1,0,0.31339175,11341 -5491,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.121082135,26753 -5492,Cc1cc(C)n(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3nc(C)cc3C)n2)n1,0,0.80120397,275 -5494,O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1,0,0.33325857,10193 -5499,O=[N+]([O-])c1ccc(-c2ccc(C=Nc3cccc4ccccc34)o2)cc1,1,0.8490243,140 -5520,O=C(CN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.23493369,16936 -5522,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccccc1,0,0.3558344,9100 -5528,COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)NCc2ccco2)cc1,0,0.16110429,23520 -5597,O=C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1,0,0.16019194,23607 -5599,O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23,0,0.6313913,1685 -5616,COc1nc(OC)nc(N2CCCCCC2)n1,0,0.22930202,17399 -5617,O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.24696702,15978 -5621,O=c1c2c(n3cnnc3n1C1CCCCC1)-c1ccccc1CC21CCCCC1,0,0.17557877,22252 -5625,CC1=CC(C)(C)N(C(=O)CSc2nncn2C)c2ccccc21,0,0.101526104,27927 -5673,c1ccc2c(c1)CC1(CCCCC1)n1nnnc1-2,0,0.1275884,26289 -5695,COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1,0,0.39911035,7195 -5708,CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc(NC(=O)N3CCCC(C(=O)N(CC)CC)C3)cc2)C1,0,0.09298686,28336 -5713,Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)c(=O)n(-c2ccccc2)n1C,0,0.48929274,4422 -5723,S=C1NCCOCCOCCOCCOCCN1,0,0.21106488,19012 -5728,O=C(NCCCCCCNC(=O)N1CCCCCC1)N1CCCCCC1,0,0.22740485,17565 -5735,O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1C(F)(F)F,0,0.2520543,15590 -5747,Cc1cc(C)n(C(=O)CCCCCCCC(=O)n2nc(C)cc2C)n1,0,0.19999954,20015 -5757,CC(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1,0,0.21002452,19125 -5770,O=C(NC(C(=O)c1ccccc1)n1c(=O)cc[nH]c1=S)c1ccccc1,0,0.20697099,19352 -5780,Cc1sc2ncnc(N3CCOCC3)c2c1C,0,0.3120187,11422 -5794,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCC1,0,0.096068,28202 -5798,Cc1cc(C)c(NC(=O)CN(C2CCCCC2)C2CCCCC2)c(C)c1,1,0.30026585,12135 -5802,O=c1oc2ccccc2c(N2CCCC2)c1CN1CCCC1,0,0.32853916,10451 -5831,Cc1ccc(C(c2nnnn2C2CCCCC2)N(C)C2CCCCC2)cc1,0,0.16328584,23307 -5833,O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccco1,0,0.12728217,26311 -5840,CC1=C(C#N)C(c2cccnc2)C2=C(CC(c3ccc(Cl)cc3)CC2=O)N1,1,0.71303344,827 -5851,CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12,0,0.22921094,17415 -5852,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1,0,0.07026018,29095 -5855,O=C1NC2(CCCCCC2)Cc2ccccc21,0,0.21360186,18769 -5856,CC(Cc1ccccc1)NC(=O)C1CCCNC1=O,0,0.14203846,25206 -5859,CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C,0,0.22734721,17572 -5864,c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1,0,0.4881911,4452 -5870,OC(CC1CC12c1ccccc1-c1ncccc12)(c1ccccc1)c1ccccc1,0,0.6326827,1670 -5873,O=C(NCCc1ccccc1)C(=O)NC1CCCCC1,0,0.22360767,17880 -5876,Cc1cc(C)c(COCc2cc(/C=N/O)c(C)cc2C)cc1/C=N/O,0,0.8259297,196 -5877,O=c1c2ccccc2nc2n1C1(CCCCC1)Cc1ccccc1-2,0,0.27806196,13649 -5879,O=C1CC(c2ccccc2)CC2=C1C(c1ccccn1)Nc1ccccc1N2,0,0.7311965,686 -5888,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,0,0.18510321,21402 -5904,O=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccco1,0,0.49101642,4357 -5912,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccnc1,0,0.14073853,25311 -5919,Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C,0,0.5674154,2711 -5923,O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1,0,0.33878368,9899 -5939,O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2o1,1,0.8097312,249 -5940,N#Cc1c(/N=C/c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1,0,0.79355943,316 -5965,Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCC1,0,0.16708753,22998 -5976,CC1=CC2(O)OCCN(CCO)C2=CC1=O,0,0.21252792,18881 -5987,[O-][N+]1=C2CCc3nonc3C2(O)C2CCCCC21N1CCOCC1,0,0.14546067,24938 -5997,CC(=O)N1N=C(c2ccncc2)OC12CCCCCC2,0,0.19363771,20601 -6002,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3,0,0.11766195,26973 -6003,Cc1ccc(-n2c(-c3ccccc3)nnc2-c2cccs2)cc1,0,0.4892799,4423 -6012,COc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.16765739,22936 -6019,O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1,0,0.17091502,22659 -6020,O=c1oc(-c2ccco2)nc2sc3c(c12)CCCC3,0,0.4663834,5025 -6024,O=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1,0,0.3062742,11758 -6027,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C,0,0.4196833,6411 -6028,O=C(Nc1cccc2c1CCCC2)c1ccncc1,0,0.3489764,9404 -6039,COc1ccc(CNC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1,0,0.13275263,25938 -6040,N#C/C(=C\c1ccc[nH]1)C(=O)NC1CC1,0,0.27712494,13731 -6049,COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1,0,0.31652886,11158 -6057,CC1(C)Cc2c(ccc3ccccc23)-c2nnc(-c3cccnc3)n21,0,0.43956107,5814 -6059,O=C(N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccn1,0,0.7918183,326 -6061,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1,0,0.26525998,14608 -6081,CCOC(=O)CN(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1)c1ccccc1,0,0.11900218,26890 -6086,COc1ccc(C(C(=O)NC2CCCC2)N(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)cc1,0,0.20280816,19743 -6090,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1,0,0.503638,4013 -6096,N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2,0,0.0935077,28315 -6106,COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1,0,0.09647243,28182 -6111,O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(Cc2ccccc2)CC1,0,0.5895605,2310 -6114,Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)no1,0,0.10792325,27589 -6117,O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccccc1,0,0.20317045,19702 -6121,COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCOCC2)cc1OC,0,0.20666294,19390 -6122,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1,0,0.44371858,5692 -6130,O=C(Nc1nccs1)c1cccc(NC(=O)c2ccco2)c1,0,0.27731293,13718 -6140,S=c1[nH]nc(-c2cc3ccccc3o2)n1Cc1ccccc1,0,0.36382422,8716 -6144,C=CCn1c(O)c(C=NCCCOc2ccc(CC)cc2)c(=O)[nH]c1=S,0,0.112563565,27318 -6146,O=c1c2c3c(sc2ncn1/N=C/c1ccccc1)CCCC3,0,0.6023738,2107 -6152,Cc1c(N=Cc2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.34152773,9764 -6156,CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1,0,0.19167562,20800 -6169,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1cccnc1,0,0.16815779,22890 -6172,CC12CCC(c3nnc(SCc4ccc(Cl)cc4)nc31)C2(C)C,0,0.14065811,25323 -6176,O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCCC1,0,0.089150004,28500 -6191,c1ccc(-c2csc3ncnc(NCCCN4CCOCC4)c23)cc1,0,0.41823745,6466 -6195,c1cc2nnnn2nc1N1CCCCCC1,0,0.2027235,19749 -6206,CC1CC2(CCCC2)[N+]([O-])=Cc2ccccc21,0,0.37142736,8341 -6207,CCN(CC)C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O,0,0.22165965,18070 -6210,O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccco1,0,0.17084044,22661 -6213,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc2ccccc2o1,0,0.7645856,467 -6221,c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1,1,0.556632,2902 -6227,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N,0,0.13618521,25663 -6234,Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1,0,0.27866837,13609 -6238,O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc2c(c1)OCO2,0,0.122881606,26644 -6255,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1,0,0.19113535,20846 -6260,Clc1cccc2sc(-c3nnc(-c4ccccc4)o3)c(Cl)c12,0,0.59215856,2263 -6263,N=c1c2c3c(sc2nc2n1CCCCC2)CCCC3,0,0.53635216,3290 -6273,c1ccc(-n2nnnc2SCc2cccc(CSc3nnnn3-c3ccccc3)n2)cc1,0,0.4207374,6382 -6274,O=C(CSc1nnc(-c2cccnc2)n1CCc1ccccc1)NCc1ccccc1,0,0.2322097,17162 -6276,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1Cc1ccco1,0,0.5335058,3330 -6278,O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.48794466,4458 -6280,O=C(NC(NC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,0,0.30042273,12121 -6281,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccs2)CC1,0,0.18959226,20977 -6287,COc1cccc(NC(=O)C(=O)N2CCOCC2)c1,0,0.12479933,26493 -6289,OC(CNCC1CCCO1)COc1ccc(OCC(O)CNCC2CCCO2)cc1,0,0.1953833,20435 -6295,O=C(NCC1(c2ccccc2)CCCC1)C1(c2ccccc2)CCCC1,0,0.27631974,13787 -6298,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1,0,0.14790508,24724 -6304,O=C1SCCc2c1n(Cc1ccccc1)c1ccccc21,0,0.48469412,4521 -6309,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=Nc1cccc2ccccc12,0,0.47589907,4768 -6310,Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1,0,0.33330718,10188 -6317,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCCCCC1,0,0.30645952,11746 -6321,Cc1ccc(CCNc2ccc3ccccc3c2)cn1,0,0.48852578,4444 -6323,O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1,0,0.2112607,18998 -6326,CC(=O)NC1=NN(C(C)=O)C(C)(CS(=O)(=O)c2ccc3ccccc3c2)S1,0,0.32258615,10801 -6329,CC1(C)Cc2ccccc2C(NNC(=O)c2cccnc2)=N1,0,0.32575056,10608 -6331,CC1(C)Cc2ccccc2-c2nnc(-c3ccc4ccccc4n3)n21,0,0.17642117,22174 -6341,O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1,0,0.5217189,3598 -6346,CC(=O)N1N=C(c2ccncc2)OC12CCCC2,0,0.19363771,20602 -6351,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCCCNC(=O)c1c(C)nn(-c2ccccc2)c1Cl,0,0.5831771,2420 -6360,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCOCC1,0,0.06608009,29182 -6364,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1,0,0.10628295,27677 -6366,c1nnnn1C12CC3CC(CC(C3)C1)C2,0,0.35654834,9064 -6371,N#CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2,0,0.38466007,7791 -6373,O=S(=O)(CCc1nc2ccccc2o1)c1ccc2ccccc2c1,0,0.47169507,4888 -6376,Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1,0,0.16122754,23506 -6383,COc1cc2[nH]c(=O)n(C3CCCCC3)c(=O)c2cc1OC,0,0.26299614,14770 -6401,COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1,0,0.28481674,13171 -6420,O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccco1)c1ccco1,0,0.56204885,2805 -6422,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)cc1OC,0,0.24020866,16482 -6424,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1,0,0.05820524,29344 -6427,O=C(NCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.26740104,14449 -6429,Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1,0,0.2897309,12793 -6434,CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O,0,0.1336038,25875 -6439,Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1,0,0.28699777,13010 -6447,S=c1[nH]nc(COc2ccc3ccccc3c2)o1,0,0.22136708,18092 -6450,O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,0,0.27289265,14040 -6451,CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C,0,0.4655156,5051 -6456,COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1,0,0.236193,16823 -6464,O=C(CSCC(=O)NC1CC1)Nc1ccc2ccccc2c1,0,0.13956647,25431 -6472,O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cc1cccs1,0,0.35978594,8902 -6476,O=C(COC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.3954485,7344 -6480,Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1,0,0.31544238,11218 -6485,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.3526083,9256 -6486,O=C(NC1CCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.21545553,18605 -6491,Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1,0,0.2753457,13863 -6492,O=C(NCc1ccccc1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1,0,0.2712895,14144 -6494,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1,0,0.056305688,29370 -6495,O=C(CSc1ncnc2nc[nH]c12)c1ccc2ccccc2c1,0,0.22382618,17856 -6503,O=C1CCCC2=C1C1c3ccccc3C(=O)N1c1ccc(C(=O)c3ccccc3)cc1N2,0,0.23312573,17072 -6510,O=C1C(=O)N(CCN2CCCCC2)c2ccccc21,0,0.45928806,5247 -6518,CC1(C)Oc2nc3ccccc3n2/C1=C\C#N,0,0.60945016,2009 -6523,Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1,1,0.87091535,94 -6524,Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccco2)c1C#N,0,0.15870064,23743 -6526,CC1CC2(CCCCC2)[N+]([O-])=Cc2ccccc21,0,0.37142736,8342 -6527,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCCC1,0,0.096068,28203 -6537,COc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1,0,0.27223068,14087 -6543,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.03869921,29516 -6549,S=C1NC2=C(CCCC2)C2(CCCCC2)N1,0,0.24035655,16472 -6556,Cc1cc(N2CCCC2)nc(SCC(=O)c2ccccc2)n1,0,0.31330958,11344 -6559,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.1867428,21252 -6574,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21,0,0.14027354,25353 -6577,CC1SC(=NC(=O)C(C)N2C(=O)c3ccccc3C2=O)NC1=O,0,0.08862451,28526 -6590,Cc1cc(C)n(CC(=O)n2c(C)c(C)c3ccccc32)n1,0,0.4100849,6766 -6591,Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)OC1CCCCC1,0,0.13144909,26035 -6593,O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCc2ccccc21,0,0.21599504,18551 -6594,O=C(c1ccc(C(=O)N2CCCCCC2)cc1)N1CCCCCC1,0,0.1948058,20496 -6595,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1,0,0.22606996,17673 -6599,O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccco1,0,0.58061916,2471 -6602,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccco1,0,0.11377235,27245 -6610,O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1,0,0.08914782,28501 -6612,O=C(NCCCn1ccnc1)Nc1cccc2ccccc12,0,0.23916672,16567 -6619,O=C(NCc1ccco1)NC1CCCCC1,0,0.24803934,15889 -6626,Cc1cc(C)n(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)n1,0,0.15356544,24243 -6632,COC(=O)c1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1,0,0.18519452,21390 -6652,O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1,0,0.20215489,19803 -6657,O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1)OC1CCCCC1,0,0.24702501,15973 -6658,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)NCc1ccco1,0,0.25309432,15510 -6669,c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1,0,0.30745658,11692 -6671,NC(=O)c1noc(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)c1N,0,0.048016727,29458 -6693,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2)no1,0,0.0616676,29277 -6694,O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.13320817,25907 -6695,Cc1cc2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12,0,0.3209955,10890 -6709,O=C(NCc1ccco1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.17478459,22323 -6711,NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1,0,0.15784663,23811 -6724,CC(C)(C)OC(=O)NCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12,0,0.24463345,16146 -6732,O=C(Cc1ccccc1)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1,0,0.21215902,18917 -6737,Cc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1,0,0.058695357,29336 -6740,O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccco1,0,0.14777581,24736 -6745,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nccs3)n2C)n1,0,0.23099802,17252 -6747,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)c1cccs1,0,0.07826127,28886 -6756,COc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1,0,0.16685802,23013 -6764,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.09048848,28449 -6772,COc1cccc(-c2nnn(CC(=O)Nc3cc(OC)c(NC(=O)c4ccco4)cc3OC)n2)c1,0,0.36985627,8410 -6774,COc1ccc(CN(C(=O)c2cnccn2)C(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1,0,0.23788507,16684 -6783,O=C1c2ccccc2C(=O)N1CC(O)CN1CCOCC1,0,0.09507211,28247 -6787,c1ccc2c(NC3=NCCCCS3)cccc2c1,0,0.3897684,7568 -6793,O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1ccccc1,0,0.11186578,27366 -6794,CCOc1ccccc1C(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1,0,0.13943717,25440 -6800,CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1,0,0.22465327,17787 -6803,COc1cc(OC)cc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccno2)c2ccccc2)c1,0,0.19584692,20389 -6808,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCO2,0,0.21448149,18687 -6822,O=C(c1ccccc1)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,0,0.28511426,13152 -6827,O=[N+]([O-])C(=C1NCCN1)C(Sc1ccc2ccccc2c1)=C(Cl)Cl,0,0.45241898,5449 -6830,CCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc21,1,0.9657746,10 -6833,O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)C1CCCCC1,0,0.29818445,12265 -6838,COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21,1,0.933613,33 -6844,COc1ccccc1-c1ccc(NC2CCCC2)nn1,0,0.32418254,10695 -6847,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)C(C#N)=C(N)O1,0,0.32396257,10707 -6852,O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2o1,0,0.38948268,7585 -6858,O=C1c2ccccc2-c2c1cccc2C(=O)N1CCOCC1,0,0.30239633,12005 -6869,O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCO2,0,0.5067546,3940 -6885,Nc1n[nH]c2c1C1(CCCC1)Cc1ccccc1-2,0,0.24084742,16431 -6887,Cc1ccc2c(c1)c1c(n2CC(O)Cn2ccnc2C)C(=O)CCC1,0,0.29818776,12264 -6892,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCSCC3)cc2c1,0,0.19186832,20776 -6895,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2ccccc2n1,0,0.22501332,17758 -6902,O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccccc2s1,0,0.15550666,24040 -6906,Cc1nccn1CC(O)Cn1c2ccccc2c2ccccc21,0,0.34501165,9579 -6914,COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1,0,0.22606348,17674 -6921,c1ccc2c(CNc3ccc(CNc4ncn[nH]4)cc3)cccc2c1,0,0.43635568,5898 -6933,CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1,0,0.29193684,12629 -6934,O=C(CC1CCCCC1)Nc1ncn[nH]1,0,0.2787685,13598 -6937,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2Cc2ccco2)cc1,0,0.13195586,25998 -6944,N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,0,0.3629546,8775 -6946,N#CC1=C(N)Oc2cc(Nc3ccccc3)ccc2C1c1ccncc1,1,0.74923867,563 -6950,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.49479324,4241 -6952,O=C(NCCN1CCOCC1)c1ccc2ccccc2c1,0,0.29823184,12261 -6966,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,0,0.26514176,14614 -6967,CC(=O)N1N=C(c2ccncc2)OC12CCCCC2,0,0.19363771,20603 -6985,O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21,0,0.544029,3133 -6991,CC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)N1,0,0.26483718,14639 -6998,Clc1ccccc1Cn1nnc2c(N3CCOCC3)nc(C3CC3)nc21,0,0.16252577,23379 -7006,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.10579646,27706 -7014,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NC4CCCCC4)C34C=CC2(C)O4)no1,0,0.1618688,23441 -7019,COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1,0,0.5779789,2512 -7021,CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1ccco1,0,0.22954746,17386 -7027,COCc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1,0,0.27418345,13935 -7029,O=C(NC1CCCCCC1)c1ccc(CN2CCOCC2)cc1,0,0.2672135,14466 -7033,O=C(CC1Sc2ccccc2NC1=O)OC(C(=O)NCCc1ccccc1)c1cccnc1,0,0.17562945,22249 -7035,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccco1,0,0.15420748,24169 -7041,O=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,0,0.20762487,19308 -7049,Cc1cc(C)nc(NC2=NCCS2)n1,0,0.29778802,12280 -7066,CC1CCCCC1NC(=O)C(=O)NCC1CCCO1,0,0.22348405,17892 -7078,Cc1c(NC(=O)CSc2ncn[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.1316635,26020 -7098,Cc1cc(NC(=O)C2C3C(=O)N(CC4CCCO4)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.06574262,29192 -7101,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,0,0.29979476,12170 -7118,CC(=O)N(Cc1c(C#N)c2ccccc2n1C)c1ccccc1,0,0.35466886,9168 -7140,COC(=O)C1(c2ccccc2)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21,0,0.24266282,16297 -7141,O=C(COC(=O)c1cnccn1)c1ccc2ccccc2c1,0,0.17329931,22442 -7153,CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2,0,0.2596684,15034 -7158,O=C(CNC(=O)c1ccco1)OCC(=O)c1cccc2ccccc12,0,0.1538494,24209 -7160,Cn1nnc2cc(C(=O)NC3CC3)ccc21,0,0.19690233,20283 -7173,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,0,0.36236012,8811 -7212,O=C(NC1CCCC1)c1ccccc1-c1nc2ccccc2[nH]1,0,0.4964598,4186 -7216,O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.20805587,19284 -7220,O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1)c1ccco1,0,0.19082427,20868 -7227,Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.7220354,753 -7228,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1)C1CCC1,0,0.24598211,16049 -7236,C1CCN(c2c3c(nc4nnnn24)CCCC3)CC1,0,0.2545878,15416 -7245,C1CCc2c(nc3nnnn3c2NC2CCCC2)C1,0,0.3038056,11918 -7247,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1,0,0.5578183,2878 -7258,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1,0,0.17067927,22672 -7259,O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1c2ccccc2CCc2ccccc21,0,0.20527844,19518 -7268,O=C(CSc1nnnn1-c1cccc2c1CCCC2)NC1CCCC1,0,0.19278038,20693 -7274,CC1CCC(NC(=O)c2cnccn2)CC1,0,0.29009092,12765 -7280,Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.14121705,25273 -7294,Cn1nc(CC(=O)NCc2cccc3ccccc23)c2ccccc2c1=O,0,0.28035432,13489 -7299,O=C(c1ccccc1F)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2n2nnnc12)OCO3,0,0.3845799,7795 -7306,Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cn1,0,0.23358934,17038 -7308,Cc1cc2ncn(C(=O)N3CCCC3)c2cc1C,0,0.19280916,20692 -7311,Cc1cc(NC(=O)c2cccc3ccccc23)cc(C)c1OCC(=O)N1CCOCC1,0,0.17960244,21894 -7312,CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O,0,0.13712691,25603 -7314,O=C(Oc1cccc2c(OC(=O)N3CCCC3)cccc12)N1CCCC1,0,0.32476705,10667 -7341,O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCCC1,0,0.40170917,7091 -7360,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1,0,0.21349627,18781 -7367,CCCN1C(=O)SC(CC(=O)Nc2cccc3ccccc23)C1=O,0,0.32368773,10727 -7371,Clc1cccc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1,0,0.6244338,1775 -7377,CCN(CC)c1cc2nc(C)n(Cc3ccccc3)c(=O)c2cc1NC(=O)C1CC1,0,0.6122424,1965 -7386,CC1Cc2ccccc2N1c1nc(C2CC2)nc2c1nnn2Cc1ccccc1,0,0.17875616,21983 -7394,CC(C)c1nc2ccc(NC(=O)C3CCCCC3)cc2[nH]1,0,0.18541397,21368 -7405,COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)cc4)c2=O)C(=O)CCC3)cc1,0,0.5080756,3907 -7411,COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1,0,0.243304,16252 -7413,Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1,0,0.76191014,482 -7424,O=S1(=O)CC(O)C(N2CCCCC2)C1,0,0.30242932,12001 -7433,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1,0,0.24253157,16309 -7434,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)no1,0,0.04754754,29461 -7435,O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)NCc1ccccc1,0,0.11558039,27114 -7436,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1,0,0.13282709,25935 -7444,COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CCCCC3)n2)cc1,0,0.34774727,9468 -7445,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.07805465,28893 -7447,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)n1,0,0.3438422,9632 -7454,CC1(C)CC(NC(=O)c2cccc3ccccc23)CC(C)(C)N1,0,0.42604837,6193 -7455,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21,1,0.21719278,18450 -7458,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.11856934,26919 -7460,O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21,0,0.16566552,23107 -7462,c1cncc(-c2noc(CC3CCCCC3)n2)c1,0,0.15791164,23806 -7464,COc1ccc(C2(C(=O)NC3CCCCC3)CCOCC2)cc1OC,0,0.20520146,19525 -7468,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCCC3)c3ccco3)n2)o1,0,0.11028978,27453 -7473,O=C(N1CCCC1)C12CCC3CC(CC(C3)C1)C2,0,0.28430197,13215 -7481,CC1CC(C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1,0,0.096298605,28194 -7483,O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1,0,0.15204446,24365 -7488,COc1ccc(-c2ccnc(SCC(=O)Nc3ccccn3)n2)cc1,0,0.27713484,13729 -7489,O=C(NCCN1CCCCC1)c1ccco1,0,0.21596172,18556 -7511,COCCN(Cc1cc2ccc(C)cc2n2nnnc12)Cc1nnnn1C(C)(C)C,0,0.31806242,11077 -7514,CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(CCN2CCOCC2)CC1,0,0.5812211,2460 -7516,CCN1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,0,0.36490053,8653 -7524,O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1cccc2ccccc12,0,0.14575012,24913 -7527,CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1,0,0.13485202,25778 -7528,O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1,0,0.14055067,25332 -7530,O=C(NC1CCCC1)C1CCN(c2nccs2)CC1,0,0.20029856,19978 -7534,COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl,0,0.48466647,4522 -7537,O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1,0,0.16099901,23533 -7538,O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCN(C(=O)c2ccco2)CC1,0,0.29229042,12601 -7541,O=C(c1ccc(CN2CCOCC2)cc1)N1CCCCC1,0,0.2370648,16745 -7549,CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2nnnc2N1,0,0.26961437,14275 -7554,Cc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)no1,0,0.1343727,25813 -7601,Cc1nc2cc(NC(=O)NCc3ccccc3)ccc2o1,0,0.31220862,11413 -7603,CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)NC2CCCC2)c1C,0,0.26412585,14683 -7608,O=C(NCc1ccncc1)C1COc2ccccc2O1,0,0.13699567,25616 -7616,Cn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O,0,0.12640905,26376 -7622,O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCCC1,0,0.4146285,6601 -7648,Cn1ncc2c(Nc3cccc4ccccc34)ncnc21,0,0.6117226,1971 -7655,c1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21,0,0.67329425,1199 -7681,Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1,0,0.56497794,2753 -7695,O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1,0,0.53908306,3239 -7696,O=C(NCc1ccc2c(c1)OCO2)C1COc2ccccc2O1,0,0.26655293,14517 -7697,Nc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1,0,0.8654718,103 -7708,CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(C)cs1,0,0.14642149,24857 -7723,O=C1c2cccc3cccc(c23)C(=O)N1c1ccncc1,0,0.6880744,1054 -7737,c1cncc(C(c2nnnn2C2CCCCC2)N2CCN3CCCC3C2)c1,0,0.1134515,27258 -7751,CCc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1,0,0.42737192,6151 -7754,Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1C,0,0.32827312,10470 -7756,O=C(C1CC=CCC1)N1CCN(C(=O)C2CC=CCC2)CC1,0,0.18560027,21349 -7764,CC(C)(C)n1nnnc1C(c1ccncc1)N(Cc1ccccc1)Cc1ccco1,0,0.22051023,18158 -7766,Cc1nc(-c2cccc(NC(=O)c3cccs3)c2)cs1,0,0.324972,10654 -7771,Fc1ccc(C2=CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,0,0.2897777,12785 -7780,c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCN4CCCC4C3)cc2c1,0,0.16632967,23055 -7787,O=C(Cc1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1,0,0.1988061,20121 -7792,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1,0,0.4174223,6503 -7793,O=C1CCC(C(=O)NCc2cccnc2)N1,0,0.0963684,28190 -7798,c1ccc(CN(Cc2cccs2)C(c2cccs2)c2nnnn2C2CCCC2)cc1,0,0.14172097,25230 -7804,c1csc(C(c2nnnn2C2CCCC2)N2CCCC3(CCCCC3)C2)c1,0,0.1555984,24028 -7809,Fc1ccc(C(c2nnnn2C2CCCC2)N(Cc2ccco2)CC2CCCO2)cc1,0,0.18370211,21531 -7810,CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccc(Cl)cc1)CC1CCCO1,0,0.1907161,20880 -7811,Fc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCCC2)cc1,0,0.20156837,19867 -7821,CCc1nc(N)c(C#N)c(-c2cccc3ccccc23)c1C,0,0.73900944,640 -7831,CCC(C)(C)n1nnnc1CN1CCc2ccccc21,0,0.19275203,20695 -7856,O=C(Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1,0,0.19762789,20219 -7861,COCCN(C(=O)C1CCC1)c1nnc(-c2cccnc2)s1,0,0.21006113,19120 -7879,Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1,0,0.3807686,7948 -7881,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.29644862,12357 -7887,CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1,0,0.38837552,7646 -7920,COc1cccc2cc(-c3nnc(SCC(=O)NCCc4ccccc4)n3C)oc12,0,0.28852314,12894 -7932,CC1(C)CC(NC(=O)CC(c2ccccc2)c2ccccc2)CC(C)(C)N1,0,0.23951985,16534 -7945,O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccco1,0,0.32751486,10518 -7950,O=C(NCCc1ccccc1)c1cc2sccc2n1Cc1ccccc1,0,0.41283372,6674 -7951,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1,0,0.44855747,5546 -7953,Cc1ccccc1C(=O)NC1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.2943434,12485 -7957,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(-c2ccccc2)nc2c1cnn2-c1ccccc1,0,0.3491911,9397 -7959,Cc1cc(C)nc(Nc2n[nH]c(-c3cccc4ccccc34)n2)n1,0,0.7965005,297 -7972,O=C(NCc1cccnc1)C1COc2ccccc2O1,0,0.17330319,22440 -7980,O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1cccc2ccccc12,0,0.38005874,7980 -7981,CCOC(=O)c1c(NC(=O)CCCN2CCOCC2)sc2c1CC(C)(C)OC2,0,0.2321864,17163 -7983,Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCCc2ccccc21,0,0.14507286,24966 -7986,O=C(Nc1cccnc1)C1COc2ccccc2O1,0,0.22886992,17442 -7992,CCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2,0,0.082440086,28743 -8012,Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc2ccccc2c1,0,0.7893487,341 -8021,O=C(c1ccco1)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)CC1,0,0.27459484,13908 -8022,O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1,0,0.60247356,2103 -8045,CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1,0,0.30864576,11611 -8047,Nc1nnc(C(c2ccccc2)c2ccccc2)s1,0,0.27915186,13570 -8050,O=C(NC1CCCCC1)N1CCCC(c2nc(-c3cccs3)no2)C1,0,0.1942757,20543 -8055,Cc1cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2c(N)n1,0,0.12960571,26153 -8056,O=C(Nc1cccc2ccccc12)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.20011657,19995 -8057,CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccccc1)Cc1cccs1,0,0.19140166,20831 -8060,O=C(Nc1ncc(Cc2ccccc2)s1)C1COc2ccccc2O1,0,0.47969437,4665 -8061,O=C(NCc1cccnc1)c1ccc(COc2cccc3ccccc23)o1,0,0.3167832,11146 -8066,CN1CCN(C(=O)C(C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1,0,0.3164574,11161 -8071,O=C(CSc1nnnn1C1CCCC1)NCc1ccccc1,0,0.17650788,22168 -8084,COc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1OC,0,0.47420427,4819 -8096,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,0,0.4614856,5181 -8100,CC1Cc2ccccc2N1C(=O)CSc1nnnn1C1CCCC1,0,0.094619066,28268 -8101,O=C(Nc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2,0,0.25368834,15474 -8104,Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21,0,0.34471148,9598 -8110,O=C(c1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1,0,0.24855871,15854 -8111,COc1ccc(C(=O)Nc2cc(C)nc3ccccc23)cc1OC,0,0.6489269,1452 -8116,Cc1nnc(NCc2ccco2)s1,0,0.27450013,13915 -8123,CC1(C)CC(C)(c2ccc(O)cc2O)N(c2ccc3ccccc3c2)C(=S)N1,0,0.67785406,1160 -8150,O=C1CCCCN1CCc1c[nH]c2ccccc12,0,0.23551026,16877 -8153,S=C1NCCOCCOCCOCCOCCNC(=S)NCCOCCOCCOCCOCCN1,0,0.22675635,17622 -8156,COc1ccc(OCc2cccc(C(=O)Nn3cc([N+](=O)[O-])cn3)c2)cc1,0,0.1964029,20326 -8162,COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0,0.4811625,4631 -8173,S=C1NCCOCCOCCOCCNC(=S)NCCOCCOCCOCCN1,0,0.22675635,17623 -8177,CC(C)Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c2ccccc2n1,0,0.298286,12256 -8178,O=C(Cc1noc2ccccc12)Nc1ccc2ccccc2c1,0,0.3297892,10371 -8186,c1ccc(C2Nc3ccccc3Oc3ccccc32)cc1,0,0.49747893,4163 -8188,CN(C)S(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccccc1,0,0.3083945,11634 -8193,O=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,0,0.52047765,3638 -8194,O=C1NC(c2cccnc2)Nc2sc3c(c21)CCCC3,0,0.5032962,4023 -8196,CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N\NC(=O)c1ccncc1,0,0.41559434,6569 -8203,COc1cc(C2Nn3c(nnc3-c3ccccc3OC)S2)ccc1O,0,0.46004465,5223 -8208,O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1,0,0.22045699,18160 -8209,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2c(Cl)cnn2C)cc1,0,0.5301438,3410 -8214,O=C(CCc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1,0,0.24691926,15983 -8223,CCOC(=O)C1=C(O)/C(=C/c2cn(CC(=O)NCC3CCCO3)c3ccccc23)SC1=Nc1ccc(C)cc1,0,0.34208447,9728 -8227,CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N,0,0.52824074,3458 -8234,O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.22169535,18063 -8238,CSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1,0,0.37190562,8321 -8261,COc1nc(NC2CCCCC2)nc(N2CCCCCC2)n1,0,0.22223298,18006 -8264,Cn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1,0,0.31892154,11027 -8271,CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F,0,0.22693235,17612 -8290,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,0,0.13142796,26037 -8298,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc(Cl)cc2)C1,0,0.20180295,19846 -8321,O=C(O)C1CC=CCC1C(=O)N1CCc2ccccc21,0,0.16992922,22743 -8323,O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1,0,0.26207563,14852 -8332,CC1(C)CC(=O)C=C(NNC(=O)C2CCCCC2)C1,0,0.06666524,29168 -8334,C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2cccc3ccccc23)C1,0,0.354682,9165 -8347,O=c1ccnc(Sc2ncccc2[N+](=O)[O-])[nH]1,0,0.33776343,9947 -8366,Cc1ccc(-n2[nH]c(C)c(/C=C3/C=Nc4ccccc43)c2=O)cc1C,0,0.5766561,2534 -8384,O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.2802483,13498 -8406,CCN(CC)c1c2c(c(C#N)c3nc4ccccc4n13)CCC2,0,0.7963729,298 -8418,O=C(CN1C(=O)c2cccnc2C1=O)c1ccccc1,0,0.25300378,15515 -8429,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\CCCC3=O)cc2)n1,0,0.46577832,5043 -8435,CCOC(=O)Cn1c(=O)c(-c2ccccc2NCc2ccccc2)nc2ccccc21,0,0.44144064,5759 -8448,O=C1c2ccccc2C(=O)C12OC(c1ccccc1)C1(C(=O)c3ccccc3C1=O)C2c1ccc([N+](=O)[O-])cc1,0,0.5185984,3680 -8461,O=S(=O)(NN=C1CCCCCCC1)c1ccc(Br)cc1,0,0.37210786,8313 -8473,COc1nc(NCc2ccco2)nc(NC2CCCCC2)n1,0,0.2342903,16990 -8486,O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12,0,0.86424816,106 -8496,Cc1cc2n(n1)SC(Nc1cccc3ccccc13)N2,0,0.46184343,5168 -8505,O=C(c1ccccc1Sc1cccc2ccccc12)N1CCOCC1,0,0.24575341,16069 -8507,O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1,0,0.29292193,12568 -8508,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.19403486,20562 -8509,Cc1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1,0,0.67891216,1147 -8513,CN1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1,0,0.12787478,26271 -8523,Cc1ccccc1NC(=O)CCSc1nnnn1-c1ccccc1,0,0.22926594,17405 -8558,CC1CCC(C(C)C)C(OC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)C1,0,0.09119483,28421 -8559,COc1ccc(S(=O)(=O)N(n2c(C)nnc2-n2nc(C)cc2C)S(=O)(=O)c2ccc(OC)cc2)cc1,0,0.4153931,6574 -8569,N#Cc1c(/N=C/c2cc3ccccc3s2)sc2c1CCC2,0,0.79975027,280 -8586,COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccccc3)nc3c2CCCC3)cc1,0,0.5189682,3672 -8591,O=C1CCC2c3ccc4ccccc4c3CCN12,0,0.46548873,5053 -8592,O=c1nc2n(c3ccc(Br)cc13)CCS2,0,0.23640294,16809 -8601,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3209678,10896 -8611,O=C(CCC(=O)c1cccs1)c1cccs1,0,0.09997934,28001 -8613,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC1CCCCC1,0,0.17553173,22256 -8624,c1cc2c(cc1CCNC1C3CC4CC(C3)CC1C4)OCO2,0,0.2525657,15544 -8627,O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCCC1,0,0.37603545,8146 -8629,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1,0,0.2660359,14555 -8635,COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(=O)cc23)cc1,0,0.4088788,6823 -8636,O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.16851868,22855 -8638,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCC1=CCCCC1,0,0.11569052,27106 -8639,CCc1cc2c(=O)[nH]c(N3CCOCC3)nc2s1,0,0.36173835,8836 -8642,O=C(CN1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1,0,0.13752505,25579 -8654,O=c1c(Cc2ccccc2)c(O)cc(-c2cccs2)n1-c1ccccc1,0,0.5272273,3475 -8657,O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1,0,0.23968843,16523 -8668,COC(=O)c1sccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.15050574,24505 -8675,O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.26346186,14734 -8684,CCOC(=O)c1nnn(CC(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2)c1C(=O)OCC,0,0.59608155,2200 -8711,O=C1c2ccccc2CC1(Cc1ccccc1)Cc1ccccc1,0,0.54751223,3058 -8713,Cc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1,0,0.6025658,2101 -8729,c1ccc2c(CCNc3ncnc4nc[nH]c34)cccc2c1,0,0.456675,5316 -8736,COCCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)SC1=Nc1ccccc1,0,0.49496913,4234 -8738,CN=C1S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1C,0,0.6634363,1299 -8748,COc1cccc(C(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)c1,0,0.38263813,7877 -8755,Nc1nnnn1/N=C/c1cccc(OCc2ccccc2Cl)c1,0,0.29264396,12581 -8758,Brc1ccc(-c2nnc(-c3cccnc3)c3conc23)cc1,0,0.54338557,3147 -8769,COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F,0,0.31699628,11134 -8773,Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br,0,0.33681136,10000 -8801,Cc1ccc(S(=O)(=O)CC(C)N2CCN(C3CCCCC3)CC2)cc1,0,0.24316446,16264 -8808,CC1C(=O)CCCCCCCCCC2C1(N1CCOCC1)CS2(=O)=O,0,0.1212701,26743 -8815,O=C1CCCc2nn(-c3ccccc3)nc21,0,0.44259354,5724 -8828,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cnccn1,0,0.20050171,19957 -8850,Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1,0,0.60474235,2080 -8869,O=C(Cc1ccccc1)NC(NNc1ccccc1)(C(F)(F)F)C(F)(F)F,0,0.3097729,11555 -8870,O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.118803434,26905 -8880,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,0,0.5636906,2778 -8889,CC1(C)OC(=O)N2CCc3ccccc3C21C,0,0.2510945,15664 -8892,O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)nn3)CC2)cc1NC1CC1,0,0.30776402,11668 -8898,O=C(c1ccc2ccccc2c1)c1c[nH]cc1-c1ccccc1,0,0.6245794,1773 -8909,O=C(c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)N1CCCCC1,1,0.22181389,18049 -8911,Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1,0,0.74702114,576 -8915,S=C1COC(c2ccccc2)N1c1ccccc1,0,0.3391817,9877 -8931,O=C(c1c[nH]cc1-c1ccccc1)c1cccc2ccccc12,0,0.59073305,2283 -8942,O=C1Nc2ccccc2/C1=N\c1sc2c(c1C(=O)Nc1ccccc1)CCCC2,0,0.64656574,1482 -8944,O=C(Oc1cccc2ccccc12)c1ccncc1,0,0.38302046,7863 -8946,S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1,0,0.502376,4044 -8947,CC(=O)c1cc(C(c2csc(C(C)=O)c2)c2csc(C(C)=O)c2)cs1,0,0.25866944,15108 -8952,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CC1,0,0.16900073,22814 -8964,O=C(NCC1(c2ccccc2)CCCC1)C(=O)NCC1(c2ccccc2)CCCC1,0,0.23600681,16838 -8982,c1ccc(Nc2ccc3c4c(cccc24)CC3)cc1,0,0.69882935,947 -9004,COC(=O)C(C)Sc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O,0,0.7659743,459 -9047,c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1,0,0.555326,2923 -9054,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccco1,0,0.3331027,10204 -9056,COC(=O)c1sccc1NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21059684,19063 -9072,O=C(NCC1CCCO1)NC1CCCCC1,0,0.22277792,17947 -9076,Cc1occc1C(=O)NN=C1C2CC3CC(C2)CC1C3,0,0.387894,7667 -9082,O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)OCCO2,0,0.1597707,23646 -9093,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1,0,0.25762472,15196 -9094,O=C(NC1CCCCC1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.17382732,22393 -9105,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1cccs1,0,0.122883104,26642 -9107,COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2,0,0.44361767,5693 -9112,O=C(Nc1cccs1)OCCN1CCN(Cc2ccccc2)CCC1=O,0,0.1995291,20051 -9118,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1,0,0.28247857,13362 -9138,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.18037274,21821 -9144,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1,0,0.2292226,17413 -9147,CCCCCCCC#Cc1ccccc1/C=N/S(=O)c1ccc(C)cc1,0,0.5808071,2468 -9167,COc1ccc(-c2ccccc2)c2oc(-c3ccco3)cc(=O)c12,0,0.74747545,573 -9173,C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21,0,0.46426132,5087 -9174,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1,0,0.104407184,27784 -9175,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1,0,0.21794058,18389 -9176,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)COCc2ccco2)cc1,0,0.21563186,18590 -9177,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1,0,0.11457941,27190 -9178,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1,0,0.34717652,9488 -9180,COc1cc(CCN2C(=O)N[C@@H](CCc3ccccc3)C(C(C)=O)=C2C)cc(OC)c1OC,0,0.25567064,15340 -9206,C=CC[C@@H]1C=C[C@H](O/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)[C@@H](CO)O1,0,0.18655123,21264 -9207,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1,0,0.10691344,27642 -9208,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.20229053,19796 -9209,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)NS(=O)(=O)c1ccc(C)cc1,0,0.31397876,11306 -9210,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1,0,0.3898997,7560 -9212,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1,0,0.28994375,12774 -9213,CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\O[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)[C@@H]3CC[C@H]2C1=O,0,0.19725953,20245 -9214,CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cc(-c3c(C)cc(C)cc3C)no1)C2,0,0.48880613,4434 -9215,CC(=O)OC[C@H]1O[C@@H](O/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.17258382,22495 -9216,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.07563158,28965 -9217,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)OC,0,0.24776444,15911 -9219,CC(=O)OC[C@H]1O[C@@H](O/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.17072509,22669 -9220,CC(=O)OC[C@H]1O[C@H](C/C=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)C=C[C@@H]1OC(C)=O,0,0.22999717,17346 -9221,CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(C)=O,0,0.21493368,18648 -9222,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1,0,0.11460204,27189 -9223,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.25957876,15045 -9224,CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.16453719,23207 -9227,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.15448166,24146 -9235,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1,0,0.35113287,9318 -9237,O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F,0,0.17019494,22717 -9257,Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1,0,0.28696784,13014 -9262,COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1,0,0.30517015,11832 -9263,CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O,0,0.11000882,27470 -9264,COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1,0,0.2752443,13874 -9265,C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O,0,0.17146128,22604 -9266,CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@H]2C1=O,0,0.14786221,24729 -9269,COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O,0,0.8440737,149 -9272,NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.14696327,24812 -9276,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1,0,0.40432632,7006 -9277,CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1,0,0.14642434,24856 -9278,COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCC(=O)OC[C@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1,0,0.389034,7617 -9287,COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O,0,0.83454245,176 -9292,COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC2CCCC2)c1,0,0.5674494,2709 -9329,COc1ccc(OC)c([C@@H]2OCCC=C[C@H]2C)c1,0,0.35453546,9180 -9331,C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1,0,0.19167691,20799 -9332,CC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1,0,0.33445793,10124 -9334,CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1,0,0.08172738,28762 -9335,COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O,0,0.4180798,6477 -9337,COc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1,0,0.38671944,7712 -9369,Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1,0,0.6650701,1278 -9373,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC1=O,0,0.46192357,5166 -9387,NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1,0,0.32659596,10564 -9388,CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O,0,0.119547285,26855 -9390,O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1,0,0.27775878,13679 -9403,C[C@H]1CC[C@H]2C(=O)N3[C@H](c4cccc(N5CCCC5=O)c4)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1cccc(N2CCCC2=O)c1,0,0.1396808,25420 -9404,Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)o2)c(C)c1,0,0.53147125,3379 -9415,NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O,0,0.21418965,18717 -9417,NC(=O)C(CC(=O)O)NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.10564022,27715 -9420,NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1,0,0.20610295,19436 -9465,O=C(c1ccc(-c2ccccc2Cl)s1)N1CCOCC1,0,0.17228512,22520 -9474,NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O,0,0.13059181,26096 -9490,C/C(=N\Oc1cccc(F)n1)c1ccc(Cl)cc1Cl,0,0.39484283,7364 -9499,COC(=O)c1c(/N=C/NOCc2ccc(Cl)cc2)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2,0,0.3074219,11695 -9510,O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.26982245,14254 -9511,O=C(CSc1ncn[nH]1)Nc1ccnc2ccccc12,0,0.15854357,23753 -9516,Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)C1(C)O,0,0.5517935,2986 -9544,O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCCC1,0,0.22604574,17675 -9553,CCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1,0,0.37176532,8327 -9570,CO/N=C(\Cn1ncc(NC2CCCCC2)c(Br)c1=O)c1ccc(Cl)cc1,0,0.8419008,154 -9581,FC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1,0,0.17749625,22077 -9588,O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCC1,0,0.20250903,19768 -9589,CC(C)(C)c1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)cc1,0,0.1963442,20332 -9595,O=C(N/C=N/OCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl,0,0.5012809,4069 -9611,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.10326904,27845 -9612,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCCCCC1,0,0.4351709,5938 -9618,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2,0,0.12643999,26373 -9640,C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.14379837,25072 -9658,O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCOCC1,0,0.339232,9873 -9667,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCC1,0,0.2068455,19363 -9675,COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\N(C)C,0,0.32235408,10812 -9683,c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1,0,0.45636323,5323 -9689,Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl,0,0.5153109,3746 -9693,COC(=O)c1ccccc1S(=O)(=O)N1Cc2cc([N+](=O)[O-])ccc2Oc2ccccc21,0,0.45257363,5443 -9704,O=C(N/C=N/OCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,0,0.5731485,2605 -9706,c1ccc(Cc2nnc(N3CCOCC3)c3ccccc23)cc1,0,0.37650567,8119 -9736,O=C1CC(c2ccc(F)cc2)CC(O)=C1C1NCCc2ccccc21,0,0.6656594,1274 -9742,O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,0,0.21379179,18755 -9754,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)N1CCCCC1,0,0.2068455,19364 -9757,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2ccccc2n1,0,0.63858455,1583 -9768,CC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1,0,0.3571572,9040 -9770,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4,0,0.38385755,7827 -9773,CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1,0,0.23304091,17078 -9779,O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1Cl,0,0.7162664,798 -9787,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n[nH]c1=S,0,0.6088757,2023 -9792,O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.52540165,3517 -9800,CSC1=NC2C(N1)N(C)C(=O)N2C,0,0.21277092,18852 -9813,Cc1nc2c(ccc3c2ccc2nc(C)sc23)s1,0,0.708843,863 -9815,O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccccc1,0,0.48371005,4551 -9822,S=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12,0,0.49023786,4389 -9825,CCC1=NNC(=O)C(CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc21,0,0.40543202,6951 -9828,CC1(C)N=C(c2ccccn2)C(C)(C)N1O,0,0.1924107,20727 -9844,N#C/C(C(=O)NCc1ccccc1)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1,0,0.49132004,4345 -9852,Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1,0,0.16434176,23220 -9862,O=C(O)C1C2C=CC(CC2)C1C(=O)O,0,0.23877046,16602 -9873,COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O,0,0.65137583,1424 -9886,CSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1,0,0.63498485,1631 -9943,O=[N+]([O-])c1ccc(N2CCCC2)cc1N/N=C1\CN2CCC1CC2,1,0.30289486,11963 -9958,O=S(=O)(c1ccc2ccccc2c1)N1C=CC(C(F)(F)F)=NCC1,0,0.3546432,9170 -9967,CCOC(=O)c1cnc2ccc(C)cc2c1OCc1cc(F)cc(F)c1,0,0.3553209,9124 -9974,O=C(Oc1ccc2c(c1)C(=O)c1ccccc1CO2)c1ccccc1,0,0.66165155,1312 -9975,COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1,0,0.5590246,2846 -9993,COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)cc1,0,0.34930214,9393 -10023,Cc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4,0,0.31484172,11257 -10027,O=c1c2c(nc(NCCO)n1CC1CCCCC1)-c1ccccc1CC21CCCC1,0,0.36834568,8492 -10032,N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2,1,0.63209015,1678 -10051,Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2,0,0.41937706,6424 -10052,O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C(c1ccccc1)c1ccccc1,0,0.3587681,8965 -10059,Cc1cc(NC2CCCCC2)nc(NCc2ccccc2)n1,1,0.2965268,12350 -10073,C=CCn1c(=O)n2ncnc2c2c3c(sc21)CCCC3,0,0.28455424,13197 -10078,CCN1C(=O)CC(NCc2ccc3c(c2)OCO3)C1=O,0,0.20686635,19361 -10083,COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1ccccc1,0,0.317368,11115 -10094,N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc([N+](=O)[O-])cc4)cnc13)CCCCC2,0,0.32417497,10696 -10101,O=c1c2cnn(-c3ccccc3)c2ncn1CCc1ccccc1,0,0.40649247,6911 -10108,CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,0,0.29494455,12443 -10134,O=c1oc2ccccc2c(Nc2cccc3ccccc23)c1[N+](=O)[O-],0,0.67662567,1174 -10140,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1,0,0.293708,12519 -10162,O=C1CCCCCN1Cc1ccccc1,0,0.20670907,19383 -10170,CCc1ccc(OCC(=O)NCCOc2ccccc2)cc1,0,0.18926638,21003 -10173,N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc(F)c1,1,0.6867541,1070 -10185,O=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1,0,0.3147965,11262 -10194,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C1CCCCC1,0,0.087398656,28560 -10198,Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCOCC1,0,0.18205056,21665 -10199,CCC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O,0,0.055739973,29376 -10217,CSc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1,0,0.41403207,6624 -10223,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccccc2)n1,0,0.22431885,17814 -10225,COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC,0,0.18817945,21099 -10245,Fc1ccc(CSc2nsc(SCc3ccc(F)cc3)n2)cc1,0,0.34835413,9435 -10252,CC12CCC(C(=O)NC(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,0,0.25188154,15610 -10280,N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCCC1,0,0.30722153,11703 -10305,Cc1ccc(CN2C(=O)C3CSCN3c3ccc(C(F)(F)F)cc32)cc1,0,0.4085507,6835 -10316,c1ccc2nc3c(cc2c1)CCCCCC3,0,0.38390034,7824 -10323,c1ccc2c(c1)ncn2-c1ccc(-c2ccnc(-c3ccncc3)n2)cc1,0,0.41073856,6748 -10325,Cc1nn(-c2cccc3cccnc23)c(=O)c2ccccc12,0,0.7501633,558 -10334,N#CCSc1sc(C#N)c(NC(=O)Cc2ccccc2)c1-c1ccccc1,0,0.38465104,7792 -10353,O=C(c1cc2c(ccc3ccccc32)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.66872585,1243 -10399,C#CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1,0,0.4726573,4853 -10400,COc1cccc(C(=O)Nc2nc3c(c(=O)[nH]2)CCCC3)c1,0,0.35788634,9009 -10404,O=C(Nc1nc2c(c(=O)[nH]1)CCCC2)C1CC1,0,0.1683946,22868 -10409,O=c1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ccccc3c2)o1,0,0.51606584,3728 -10427,COc1ccc(C2CC2/C(=N/OC(=O)c2cccs2)c2ccccc2)cc1,0,0.423755,6272 -10428,COc1ccc(C2CC2/C(C)=N/OC(=O)c2cccs2)cc1,0,0.24443337,16155 -10431,COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)N/N=C\c6ccc(Cl)cc6)=NOC45)C3C2=O)cc1OC,0,0.14328392,25116 -10438,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccn2)n1C,0,0.5133684,3789 -10439,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n[nH]c1=S,0,0.50038314,4098 -10441,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccc2)n1C,0,0.46468335,5074 -10463,CC(C)(C)c1ccc(Oc2cccc(C3CC(=O)C(C4NCCc5ccccc54)C(=O)C3n3cncn3)c2)cc1,0,0.38464484,7793 -10465,CN1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1,0,0.327189,10535 -10469,O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3ccco3)cc2N1,0,0.38481745,7783 -10485,Cc1c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,0,0.18514211,21398 -10489,O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.46637103,5027 -10506,Cc1ccc(C2=[N+]([O-])C(C)(C)CC2)cc1,0,0.23262765,17121 -10533,C1CCN=C(NC23CC4CC(CC(C4)C2)C3)CC1,0,0.22239047,17983 -10537,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2oc3ccccc3c2C)c(OC)c1,1,0.47155157,4891 -10538,COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12,0,0.418558,6449 -10552,O=C(CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.26403892,14689 -10554,Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1CO2,0,0.24601787,16045 -10572,O=C1OC(c2ccccc2)C2(CCCC2)C(=O)C12CCCC2,0,0.14018036,25366 -10574,CN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21,0,0.21484683,18655 -10580,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CCCCC3)ccc12,0,0.21225771,18905 -10583,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.23310494,17073 -10590,O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1,0,0.26089346,14953 -10592,Cc1nc2ccccc2c2c1C(=O)N(Cc1cccnc1)C2=O,0,0.33185598,10278 -10594,COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1,0,0.6322179,1677 -10612,CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.17241701,22508 -10613,c1cnc(SCCOc2ccc3c(c2)CCC3)nc1,0,0.19707981,20265 -10616,O=C(Nc1nnc(CC(c2ccccc2)c2ccccc2)s1)c1ccco1,0,0.29051644,12739 -10623,Clc1nnc(NN=C2CCCC2)c2ccccc12,0,0.4452421,5645 -10631,Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1,0,0.21315575,18814 -10660,O=C1NC2(NN1c1ccccc1)C1CC3CC(C1)CC2C3,0,0.25775942,15187 -10664,CC1CC(=O)c2cnc(N3CCOCC3)nc2C1,0,0.2865021,13056 -10668,Cc1ccc(-n2c3c(c(=O)[nH]c2=S)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,0,0.13169952,26015 -10673,FC(F)(F)c1cnc(Oc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1,0,0.30411983,11899 -10682,NC(=O)C1CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1,0,0.120437466,26792 -10683,CCn1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3,0,0.37359378,8258 -10686,Cc1cc(CCN2CCC(=O)NC2=S)ccc1OC(C)C,0,0.29027632,12752 -10703,CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccccc3)nc2N1,0,0.536936,3278 -10711,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(NC(=O)c4ccccc4)c23)CO1,0,0.63620543,1615 -10715,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCOCC1,0,0.07466409,28989 -10717,CCOc1cc(/C=N\NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1cccc2ccccc12,0,0.53996426,3217 -10726,N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1,0,0.44156343,5756 -10744,COc1ccc(C(=O)O/N=C/c2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc1,0,0.7339928,668 -10745,O=C(Cc1c2ccccc2nc2ccccc12)c1ccccc1,0,0.6696265,1230 -10746,COc1ccc(C(=O)O/N=C/c2ccc(S(=O)c3ccc(Cl)cc3)nc2)cc1,0,0.620594,1839 -10750,COc1cccc(C(=O)O/N=C/c2ccc(Sc3ccc(C)cc3)nc2)c1,0,0.71655715,796 -10754,C/C(=N\NC(=O)Cc1cccn1C)c1ccc2ccccc2c1,0,0.59424454,2227 -10758,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.27412406,13942 -10763,COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1,0,0.38608822,7731 -10768,O=c1c(C=NCc2cccs2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1,0,0.20306836,19720 -10785,O=C(NC1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.15218332,24350 -10792,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCOCC1,0,0.18734978,21190 -10795,Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1,0,0.124832615,26491 -10806,C=C(C)C1Cc2c(C)nn(-c3ccccn3)c2C1,0,0.22416082,17830 -10818,N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1,1,0.72086525,764 -10824,CC1(C)CC(=O)c2c(n(-c3cccc4ccccc34)ccc2=O)C1,0,0.48818478,4453 -10825,CC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1,0,0.12700643,26337 -10846,S=c1nc(-c2ccco2)[nH][nH]1,0,0.3034933,11932 -10852,COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C,0,0.5855352,2374 -10861,O=c1ccc(Cc2ccccn2)n[nH]1,0,0.25878072,15099 -10865,O=[N+]([O-])CC(=Nc1ccc(Cl)cc1)N/N=C\c1oc(O)c2ccccc12,0,0.6636625,1297 -10866,O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1,0,0.52253497,3583 -10907,COc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)C2=O)cc1,0,0.30173978,12051 -10909,S=C(NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.2488409,15830 -10926,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.26551223,14589 -10927,O=C(NC1CCCCC1)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.28191537,13402 -10953,O=C1C2(c3ccccc3)CN3CN(C2)CC1(c1ccccc1)C3,0,0.17605405,22207 -10963,O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(O)c(-c3ccccc3)cc2o1,1,0.5966497,2192 -10974,CN1C(=O)c2cccc(NCCCCCCN3C(=O)c4ccccc4C3=O)c2C1=O,0,0.26744258,14444 -10980,c1ccc(-c2ccc(-c3cnc4n3CCCCC4)cc2)cc1,0,0.38426962,7812 -10993,Cc1nccc(-c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)n1,0,0.5973405,2180 -11007,Cn1c(C(=O)N2CCOCC2)cnc1Sc1ncc(C(F)(F)F)cc1Cl,0,0.14709069,24801 -11014,Cc1nc(CS(=O)c2ccc(Cl)cc2)cc(NCc2ccc(Cl)cc2Cl)n1,0,0.17280169,22478 -11016,Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1,0,0.41304603,6665 -11018,Cc1ccc(-c2noc(CC(c3ccccc3)c3ccccc3)n2)cc1,0,0.15450218,24141 -11028,O=C1CCCN1CCC1CCN(C(=S)Nc2ccc(F)cc2)CC1,0,0.14007026,25376 -11037,Clc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1,0,0.5549819,2931 -11038,O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCO2,0,0.19171815,20789 -11044,O=C(NCc1cccnc1)c1cccnc1-c1nc2ccccc2s1,0,0.4754595,4779 -11047,CCn1c(O)c(C=NCc2cccs2)c(=O)n(CC)c1=S,0,0.21255201,18876 -11049,O=C(COC(=O)c1ccco1)c1ccc2ccccc2c1,0,0.24285123,16285 -11059,Cc1c(NS(=O)(=O)N2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.14287733,25152 -11061,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1,0,0.40798217,6859 -11067,O=C1CCCN1C(=O)c1cncc(Br)c1,0,0.18447737,21451 -11071,Cc1nn(CC2CCCCC2)c(N)c1-c1ccccc1,0,0.24286026,16283 -11086,COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2,1,0.2791293,13573 -11098,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1,0,0.24970679,15765 -11105,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCN(C)CC3)c12,0,0.48372433,4549 -11121,Cc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1,0,0.69612765,967 -11125,O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2,0,0.12180537,26709 -11127,O=C1NC(=O)c2cc(NC(=O)C3CCCO3)ccc21,0,0.31531888,11226 -11136,CC1CCCC(C)N1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21,0,0.56191814,2808 -11138,Cc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)c2ccco2)cc1,0,0.53128594,3382 -11141,O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.38018665,7974 -11151,Cc1ccc2nc(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[nH]c2c1,0,0.7385931,642 -11161,O=C(Cc1ccccc1)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1,0,0.3891543,7611 -11165,O=C(c1ccco1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.2832473,13303 -11167,O=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.29782683,12278 -11173,COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1OC,0,0.25257254,15542 -11203,O=C(Nc1ccc(N2CCCC2)cc1)C(c1ccccc1)c1ccccc1,0,0.24509518,16114 -11204,N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc2cccnc12,0,0.8896643,68 -11220,O=c1[nH]c2ccccc2n1CCC1CCCCC1,0,0.20696588,19354 -11234,COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC,0,0.31059265,11505 -11237,O=C(C1CC1)N(CCN(C(=O)C1CC1)c1ccccc1)c1ccccc1,0,0.21492371,18652 -11238,CC1(C)C(=O)OC(c2ccccc2)C2(CCCC2)C1=O,0,0.17666903,22149 -11249,Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1,0,0.42298654,6305 -11251,O=C1Nc2ccccc2/C1=N/c1sc2c(c1C(=O)NCCc1ccccc1)CCCC2,0,0.58289266,2427 -11256,O=C(NC1CCCC1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.6354768,1624 -11270,COc1ccc(OCCCC(=O)Oc2ccc(OC)cc2)cc1,0,0.35437447,9187 -11274,O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCc2ccccc2C1,0,0.57238847,2629 -11276,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,0,0.15051587,24504 -11283,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccc1,0,0.118012674,26957 -11290,O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.31368008,11330 -11297,O=C(O)C1C2C=CC(C3CC23)C1C(=O)N1CCc2ccccc21,0,0.25884268,15097 -11299,CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.41144943,6729 -11301,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1,0,0.2896134,12802 -11309,CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1,0,0.3417286,9749 -11312,O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.2510603,15668 -11314,O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C(c1ccccc1)c1ccccc1,0,0.39900425,7200 -11316,O=C(CN1CCCCCC1)N/N=C/c1cccs1,0,0.36830297,8494 -11318,O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.21117365,19006 -11319,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.2321679,17165 -11320,O=S(=O)(N1CCCCC1)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1,0,0.2302586,17320 -11321,N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)Nc1ccccc1Sc1ccccc1,0,0.57125115,2651 -11322,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)cc1,0,0.2558838,15323 -11333,CC1(C)CC(=O)C(C=NCC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)=C(O)C1,0,0.25090608,15682 -11339,O=[N+]([O-])C1=C(Nc2cccc3ccccc23)CS(=O)(=O)C1,0,0.46214497,5157 -11357,CC12CCC(c3n[nH]c(=S)nc31)C2(C)C,0,0.1138258,27240 -11361,N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2cccs2)cs1,0,0.7464334,583 -11364,Cc1cccc(-n2c(SCC(=O)N3CCCC3)nc3n[nH]c(C)c3c2=N)c1,0,0.26065487,14967 -11387,CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C,0,0.66773605,1255 -11389,O=C1C2CC=C(Cl)CC2C(=O)N1CC1OCCc2ccccc21,0,0.15228622,24339 -11392,COc1ccccc1N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1,0,0.39410195,7392 -11395,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.19498727,20473 -11399,CCOC(=O)c1sc2ncn(/N=C/c3cccnc3)c(=O)c2c1C,0,0.4739122,4827 -11446,Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1,0,0.2799726,13527 -11447,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C,0,0.21696071,18472 -11452,O=C1/C(=N\O)Cc2ccccc21,0,0.3825074,7880 -11456,CC(C)=C1SC(N2CCCCC2)=NC1=O,0,0.17029116,22704 -11459,c1ccc(-n2c(-c3ccco3)nnc2-c2ccco2)cc1,0,0.44052175,5786 -11478,Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)n1,0,0.17344896,22425 -11481,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1c1ccccn1,0,0.4325354,6010 -11483,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.23100382,17251 -11492,OC1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1,0,0.67931354,1141 -11503,O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21,0,0.32707915,10537 -11510,O=C(NC1CCCCCCC1)NC1CCCCC1,0,0.3894427,7587 -11527,COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1,0,0.48942092,4418 -11528,Cc1nc2ccccc2n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12,0,0.29174015,12642 -11532,CC(=O)Nc1c(C(=O)N2CCOCC2)cnn1-c1ccc(C)c(C)c1,0,0.14113471,25281 -11544,COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccc(C)o1,0,0.37117603,8348 -11546,Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1,0,0.28308037,13312 -11557,O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1,0,0.4860864,4496 -11577,Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCOCC2)cc1Cl,0,0.08416094,28685 -11586,Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1,0,0.36541817,8629 -11594,C=C(C)C1Cc2c(C)nn(-c3cccc4ccccc34)c2C1,0,0.6221322,1817 -11598,O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.27376765,13971 -11616,CCC1(C)Cc2c(sc3nc(SC)n(Cc4ccccc4)c(=O)c23)CO1,0,0.6186822,1875 -11618,c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1,0,0.4030015,7048 -11621,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccnc1,0,0.1666952,23024 -11627,O=C(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1,0,0.35828206,8989 -11629,O=C1CC(=O)N(Cc2ccco2)C(=S)N1,0,0.16912064,22807 -11645,Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)CCCC1,0,0.40047017,7142 -11648,O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccccc1,0,0.3458339,9554 -11659,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc3ccccc3c2)C1,0,0.30246952,11996 -11663,O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2,0,0.17888628,21966 -11673,O=C(NCC1CCCO1)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,0,0.14244545,25182 -11693,O=C(CC1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.20515402,19529 -11697,CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.1771988,22101 -11706,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CC(C)CC(C)C3)c(=O)c3ccccc23)CC1,0,0.065480664,29198 -11731,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1,0,0.287613,12965 -11734,Cc1nc2ccccc2c2c1C(=O)N(C1CCCCCCC1)C2=O,0,0.22494574,17765 -11736,COC(=O)c1ccccc1NC(=O)c1ccc(COc2cccc3ccccc23)o1,0,0.37923992,8015 -11738,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1,0,0.27373332,13974 -11748,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.2236622,17874 -11752,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.15449876,24142 -11760,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.23745304,16716 -11763,Cc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2O)cc1,0,0.28633687,13073 -11773,CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)c2ccccc12,0,0.3248266,10663 -11778,O=C(NCCN1CCOCC1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.18499936,21408 -11789,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2,0,0.29044905,12745 -11802,CCN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1,0,0.4086776,6828 -11807,Cc1cc(-c2ccco2)n(CC(=O)NCc2ccccc2)n1,0,0.2573984,15216 -11809,O=C(NC1CCCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.2706791,14192 -11811,CCN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,0,0.55525035,2926 -11813,CC1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1,0,0.3522718,9273 -11817,O=C(Cc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.2847667,13178 -11838,CN(CCOCCOc1ccc2ccccc2c1)Cc1ccccc1,0,0.27393124,13960 -11857,c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,0,0.3140334,11304 -11858,C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1,0,0.20502129,19542 -11864,Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3,0,0.1849758,21410 -11871,Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(=O)NC1CCCCC1,0,0.16761123,22941 -11874,COc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)c(OC)c1,0,0.64772975,1464 -11877,O=C1Cc2cccc3cccc1c23,0,0.36539575,8630 -11883,O=P(COCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.30695075,11715 -11887,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1,0,0.18677929,21247 -11934,O=C(NCc1ccccn1)C1CCC(=O)N1C1CCCCC1,0,0.08103479,28786 -11937,O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1c1ccc(Cl)cc1,0,0.49403897,4267 -11943,COC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1,0,0.27549487,13852 -11947,FC(F)(F)c1nnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1,0,0.21851107,18345 -11951,O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1Cc1ccccc1,0,0.3627619,8792 -11972,Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1,0,0.6794631,1140 -11973,CC(C)(C)N1NC(=O)Nc2ccccc2C1=O,0,0.32247084,10803 -11975,CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.515859,3733 -11985,Cn1c(=O)c2c(nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)n(C)c1=O,0,0.08488304,28656 -11991,c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1,0,0.50294137,4029 -11992,CCOC(=O)C1=C(OCc2ccc(Cl)cc2)C2C=C(C)C=CC2N=C1,0,0.33609158,10050 -12000,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2ncn(CC(=O)N3CC(C)CC(C)C3)c(=O)c12,0,0.11270306,27307 -12001,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccn2)CC1,0,0.09129146,28417 -12026,Cc1cc(C)n(-c2nc3ccccc3nc2NCCc2ccccc2)n1,0,0.6542622,1386 -12033,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCOCC3)c12,0,0.40995848,6772 -12060,O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,0,0.39619467,7314 -12068,c1ccc(CCNc2ncnc3scc(C4COc5ccccc5O4)c23)cc1,0,0.5649327,2754 -12090,CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc3ccccc3c2)n1,0,0.4442778,5680 -12096,O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.09315454,28327 -12098,Cn1nc([N+](=O)[O-])nc1Oc1ccc2ccccc2c1,0,0.5205507,3635 -12099,c1ccc(COCCN2CCN(CCOCc3ccccc3)CC2)cc1,0,0.27928162,13562 -12104,Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O,0,0.17755893,22072 -12117,CC(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccccc1,0,0.39878285,7211 -12118,O=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.17817304,22028 -12120,CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br,0,0.92909104,36 -12129,O=S(=O)(Cc1ccccc1Cl)CC(O)COc1ccccc1Cl,0,0.31151828,11453 -12142,O=C1C2C3C=CC(C3)C2C(=O)N1Cc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.20974752,19142 -12143,O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1,0,0.14905661,24639 -12150,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCO2,0,0.18121254,21736 -12160,O=S(=O)(NC1CCCCC1)c1ccc(F)c2ccccc12,0,0.32948467,10395 -12166,O=C(CCS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,0,0.3033182,11942 -12168,c1cncc(-c2nc(N3CCOCC3)c3ccccc3n2)c1,0,0.4612998,5186 -12188,S=c1[nH]nc(Cc2ccccc2)n1-c1cccc2ccccc12,0,0.3719288,8319 -12190,Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)c(C)c1,0,0.3706065,8377 -12200,COC(=O)c1cn(NC(=O)CCC2CCCC2)c(=O)c2ccccc12,0,0.17452863,22334 -12202,Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCOCC2)cc1,0,0.12815247,26252 -12211,CC(C)c1nc2sc3c(NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2,0,0.42535603,6219 -12213,CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(Cc3ccccc3)c2CO1,0,0.44325623,5702 -12231,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1,0,0.20206152,19815 -12236,Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCc5ccccc54)C3)ccc21,0,0.34186944,9740 -12237,O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.16750205,22951 -12240,Cn1c(=O)cc(OCCCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.17875929,21982 -12248,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1,0,0.15667176,23937 -12266,O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCOCC1,0,0.5397787,3221 -12281,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCCCCC2)CC1,0,0.1047344,27768 -12293,O=C(N/N=C\c1cn[nH]c1-c1ccccc1)c1cccnc1,0,0.6185587,1876 -12295,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1,0,0.39295542,7433 -12300,COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1,0,0.40231958,7069 -12318,COc1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1,0,0.24466795,16145 -12322,Cc1noc(/C=C/c2ccc(-c3ccccc3Cl)o2)c1[N+](=O)[O-],0,0.62463665,1772 -12324,Cc1cc(C)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1,0,0.66259855,1303 -12330,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1,0,0.1795436,21901 -12339,CCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,0,0.28770825,12953 -12348,CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C,0,0.35048786,9345 -12351,Cn1nc(CC(=O)NC2CCCCC2)c2ccccc2c1=O,0,0.23548053,16879 -12353,CN1/C(=C/C2CC(=O)NC2=O)C(C)(C)c2ccccc21,0,0.4483393,5553 -12360,COc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCCCC1,0,0.17025508,22710 -12363,O=C(CN1C(=O)COc2ccccc21)NCCN1CCC(Cc2ccccc2)CC1,0,0.1370838,25604 -12369,COc1cc(C(=O)NCc2cccc3ccccc23)ccc1OCc1ccccc1,0,0.39008516,7552 -12371,CC(=O)Oc1ccc(-c2cccc(C(=O)Oc3ccccc3)c2)cc1,0,0.44356897,5695 -12376,Cc1onc(-c2ccccc2)c1C(=O)NCC1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.52596664,3504 -12380,OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1,0,0.49152192,4342 -12397,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NC1CCCCC1,0,0.1998283,20026 -12418,CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C,0,0.216482,18506 -12425,CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1cc(OC)cc(OC)c1,0,0.41523528,6581 -12434,CCOc1ccc2nc(NC(=S)NCc3ccccc3)sc2c1,0,0.50648683,3947 -12436,COc1ccc(OC)c(-n2c(CNC3CCN(Cc4ccccc4)CC3)nc3ccccc3c2=O)c1,0,0.4825564,4581 -12455,N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(C3CCCCC3)nc12,0,0.6424342,1533 -12457,Cn1nc(CC(=O)NC2CCCCCCCCCCC2)c2ccccc2c1=O,0,0.24621378,16032 -12463,O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3,0,0.47584727,4770 -12467,Cc1nc(SCc2cccc(Oc3ccccc3)c2)n[nH]1,0,0.40548205,6945 -12480,O=C1C2C3C=CC(C3)C2C(=O)N1c1cccnc1,0,0.1282806,26246 -12482,Cc1cc(=O)n(CNC(=O)c2ccccc2)c(=S)[nH]1,0,0.14520615,24959 -12484,CC(=O)c1c(N2CCOCC2)nc(=O)n(-c2ccccc2)c1C,0,0.28591785,13091 -12502,S=c1nccc(-c2cc(Cl)sc2Cl)[nH]1,0,0.33703727,9988 -12514,O=C(NCc1ccccc1)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1,0,0.2919725,12627 -12520,Cc1occc1C(=O)NCCCCc1ccccc1,0,0.25604725,15317 -12523,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccncc2)no1,0,0.14397573,25055 -12525,O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O,0,0.5675867,2706 -12526,O=c1oc2ccccc2c2c1SC(C(F)(F)F)C2,0,0.44720185,5588 -12538,Cc1c(C)n(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc12,0,0.36539575,8631 -12544,CC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F,0,0.24174824,16360 -12549,O=C1C=C(c2cccs2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1,0,0.40751967,6881 -12554,O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,0,0.24185206,16349 -12556,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.19468868,20507 -12560,Nc1nc(SCc2nnc(SCC(=O)O)n2-c2ccccc2)nc2sc3c(c12)CCCC3,0,0.23864254,16618 -12573,Cc1sc2ncn(CC(=O)NCCN3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1,0,0.13295129,25928 -12576,O=C(NC1CCCC1)c1noc2c1CCCCC2,0,0.1840538,21500 -12584,O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2cccnc2c1Cl,0,0.23807135,16665 -12585,Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)n1,0,0.29829827,12253 -12599,COC(=O)c1ccc2c(=O)n(NC(=O)C(c3ccccc3)c3ccccc3)c(=S)[nH]c2c1,0,0.15057433,24495 -12610,Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,0,0.1345506,25800 -12619,Cc1cc(=O)[nH]c(SCCCOc2ccc3c(c2)CCC3)n1,0,0.17738375,22089 -12635,Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12,0,0.32148388,10865 -12636,CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2,0,0.4104179,6754 -12657,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.060714144,29299 -12658,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCC1,0,0.17959762,21896 -12663,O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2cccs2)CC1,0,0.31575406,11205 -12671,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCCC(=O)N1CCC2(CC1)OCCO2,0,0.16161558,23466 -12673,O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.18129952,21731 -12674,CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1,0,0.25394288,15460 -12675,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1ccc(F)cc1)C(F)(F)F,0,0.22598176,17681 -12679,O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.1539099,24201 -12682,CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCC3)c(=O)c2c1,0,0.33622834,10046 -12706,Cc1cc2c(c(SCC(=O)NCCc3ccccc3)n1)C(=O)OC2,0,0.17406523,22371 -12716,O=C(NCCc1csc(-c2cccnc2)n1)c1cccc2ccccc12,0,0.4004912,7141 -12721,COc1ccc(S(=O)NC2CCCCC2)c(OC)c1C,0,0.29638925,12360 -12732,CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.20715103,19342 -12752,CC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.15564765,24025 -12753,O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1,0,0.1575147,23849 -12755,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.11612685,27075 -12760,CC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1,0,0.26805902,14391 -12778,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)C1CCCCC1,0,0.22463354,17789 -12786,Cc1occc1C(=O)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.45684838,5309 -12793,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccnc1,0,0.09427959,28281 -12795,COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12,0,0.5126906,3807 -12805,CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S,0,0.29026,12755 -12812,O=C(O)CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)O)C4=O)cc2C1=O,0,0.17544343,22260 -12818,Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12,0,0.9614433,13 -12820,CCCCN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21,0,0.50604635,3959 -12829,CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1,0,0.3189222,11026 -12834,Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0,0.18910985,21016 -12845,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.58446497,2388 -12872,Cc1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)no1,0,0.05918105,29325 -12886,O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.30219376,12019 -12888,O=C(CSc1cn(CCNC(=O)c2ccc3ccccc3c2)c2ccccc12)NCc1ccco1,0,0.4315631,6031 -12889,CC(Sc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1,0,0.46514776,5064 -12905,COc1ccc(C(=O)CC2(CC(=O)c3ccc(OC)cc3)C(=O)N(C)C(=O)N(C)C2=O)cc1,0,0.3263799,10583 -12924,O=C(NCc1cccnc1)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.2946738,12462 -12926,CC1CCN(c2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])CC1,0,0.32902128,10420 -12936,O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1,0,0.23607251,16832 -12944,O=C1CC(c2cccc(Cl)c2)C(n2cncn2)C(=O)C1C1NCCc2ccccc21,0,0.26211292,14847 -12958,O=C(NC1CC1)c1sccc1-n1cccc1,0,0.16920467,22804 -12967,Cc1nc(N2CCOCC2)nc2c1CCCC2,0,0.3198764,10960 -12972,CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1,0,0.2008368,19926 -12974,Cc1cc(C)c2nc(N3CCCC(C(=O)N4CCN(c5ncccn5)CC4)C3)sc2c1,0,0.4813409,4622 -12975,COC(=O)c1cc2ccsc2n1CC(=O)N(C)C1CCCCC1,0,0.13842414,25518 -12997,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12338875,26610 -13009,CC1CCC(C(=O)NC(C(=O)N2CCc3ccccc3C2)C(C)C)CC1,0,0.16838488,22871 -13011,S=c1[nH]nc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1,0,0.5481248,3043 -13025,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)c21,0,0.15490033,24098 -13027,CC(NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O)C12CC3CC(CC(C3)C1)C2,0,0.14064795,25324 -13028,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCCc1ccc(Cl)cc1,0,0.16140097,23485 -13035,O=C(N/C=N/OCc1ccc(Cl)cc1Cl)NOCc1c(Cl)cccc1Cl,0,0.6685544,1244 -13042,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCC2(CC1)OCCO2,0,0.15735866,23864 -13071,Cc1cccc(CN2CCN(CC(=O)N3CCCC3)C2=O)c1,0,0.1274876,26297 -13072,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)COC2=O,0,0.21008743,19115 -13095,O=[N+]([O-])c1cn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1,0,0.5480377,3045 -13108,CCOC(=O)N1CCC(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,0,0.20531775,19511 -13111,CC(CCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.2401721,16484 -13118,O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1,0,0.16310301,23323 -13130,COc1ccc2c(c1)OC13CCCCC1C2C(C(=O)c1ccccc1)C(=O)N3,0,0.3680768,8504 -13141,CCOC(=O)N1CCN(c2c(NCCCN3CCCCCC3)c(=O)c2=O)CC1,0,0.20201461,19821 -13161,O=C(NCCSc1c[nH]c2ccccc12)C1CC1,0,0.11071416,27432 -13166,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCn2c1nc1ccccc12,0,0.11921149,26880 -13172,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccco1,0,0.3596784,8909 -13187,N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccnc1,1,0.77208686,423 -13222,N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1,0,0.23277724,17109 -13230,CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O,1,0.70739925,872 -13245,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCCN1CCOCC1,0,0.2580032,15173 -13264,O=C(CSc1ccccn1)Nc1cccc(NC(=O)CSc2ccccn2)n1,0,0.31483746,11258 -13267,Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C,0,0.6151561,1920 -13289,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1cccnc1,0,0.33618614,10049 -13302,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccccn3)cc2)no1,0,0.34820244,9448 -13303,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC2CCCC2)c1C,0,0.2415329,16372 -13311,Cc1sc2ncn(CC(=O)NCC(=O)N(C)Cc3ccccc3)c(=O)c2c1C,0,0.2728702,14042 -13312,CCn1c(=O)n(CC(=O)N2CC(C)CC(C)C2)c(=O)c2ccccc21,0,0.054388832,29390 -13320,Cc1cc2ccccc2n1CCNC(=O)Cc1cccc2ccccc12,0,0.32227525,10818 -13329,Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(C3CC3)nc2n(C)c1=O,0,0.05314394,29410 -13351,O=C(NC1CCCc2ccccc21)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.30044842,12118 -13368,CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,0,0.22789562,17525 -13392,Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1,0,0.33912924,9879 -13394,O=C(Nc1ccc2snnc2c1)Nc1cccc2ccccc12,0,0.41139358,6730 -13416,O=C(CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12)NC1CCCCC1,0,0.25788152,15178 -13417,COc1ccc(CCN2C(=S)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC,1,0.3808756,7943 -13421,O=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.15701637,23902 -13430,COC(=O)C(C(=O)NCC1CCCO1)C1CCCC1,0,0.13783398,25557 -13436,Cc1cc(C)n2nc(SCCC(=O)NCCc3ccccc3)nc2n1,0,0.17925529,21931 -13439,CCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccco2)cc1OC,0,0.1402672,25354 -13442,CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21,0,0.2999524,12161 -13450,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12,0,0.21020843,19103 -13454,CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccccc1,0,0.43038756,6067 -13455,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)C1,0,0.21298715,18835 -13456,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCC1CCCO1,0,0.21623233,18530 -13457,O=C(O)CC(Cn1[nH]nnc1=S)c1ccccc1,0,0.12700033,26338 -13458,O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.2158339,18571 -13480,O=C(CSc1nccn1Cc1ccccc1)NCc1ccccc1,0,0.20970362,19146 -13501,CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl,0,0.7605826,492 -13506,O=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12,0,0.48949036,4416 -13508,COc1ccccc1CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12,0,0.3183274,11062 -13523,CC1=CCC2C(=O)N(c3ccc(C(=O)N4CCCCCC4)cc3)C(=O)C2C1,0,0.15175982,24393 -13540,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)Cc1cccs1,0,0.17397057,22379 -13541,Cc1ccc(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.23682228,16768 -13542,O=C(Cc1cccs1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.2117281,18954 -13554,CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c3c(C)c(C)sc3n2)n1,0,0.17639965,22178 -13557,O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCCC1,0,0.3733224,8266 -13560,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1,0,0.17071438,22670 -13579,Cc1c(-n2c(=S)[nH]c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.36408314,8697 -13592,CCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1,0,0.45340022,5415 -13602,Cc1nc(-c2cccc(NS(=O)(=O)c3cccc4ccccc34)c2)cs1,0,0.47562158,4773 -13605,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)cc2)c1C,0,0.32381567,10718 -13624,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O,0,0.29570335,12394 -13630,Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1,0,0.71608853,801 -13633,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccncc1,0,0.091479406,28406 -13636,CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1,0,0.44334656,5699 -13645,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)s1,0,0.1588496,23727 -13649,c1ccc(C2(CNc3ccccn3)CCCC2)cc1,0,0.3549877,9141 -13664,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)n1,0,0.23406765,17006 -13669,Cc1nnc(SCC(=O)OC2CC(C)CCC2C(C)C)[nH]c1=O,0,0.056133445,29374 -13681,Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cs1,0,0.5033924,4019 -13693,CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,0,0.6446481,1506 -13706,O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCCC1,0,0.25211078,15586 -13716,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2,0,0.23413579,17000 -13733,COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1,0,0.41298202,6669 -13746,COC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2,0,0.40755507,6880 -13758,O=C1N=C(N2CCCCC2)SC1=C1CCCCC1,0,0.16483968,23184 -13776,Cc1ccc(S(=O)(=O)Nc2ccnc3ccccc23)cc1,0,0.582026,2442 -13784,COc1ccc(OC)c(NC(=O)Cc2coc3ccc4ccccc4c23)c1,0,0.62390065,1786 -13817,c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1,0,0.54997754,3018 -13838,O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1,0,0.38046417,7959 -13868,CC1CCN(CC(C)CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,0,0.5373432,3270 -13869,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCCCC1,0,0.13419215,25833 -13878,COc1ccc(CC(=O)NNC(=O)c2ccc(SCc3cc(F)ccc3F)c([N+](=O)[O-])c2)cc1,0,0.26966095,14273 -13880,c1ccc2c(CNC3CCCCCC3)c[nH]c2c1,0,0.2891255,12853 -13886,O=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1,0,0.1778934,22047 -13890,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN(C)Cc2ccccc2)cc1,0,0.19991618,20021 -13891,O=C(C1CC(=O)N(C2CCCCCCC2)C1)N1CCC2(CC1)OCCO2,0,0.18858598,21061 -13895,O=C(C1CCC(=O)N1C1CCCC1)N1CCC2(CC1)OCCO2,0,0.123763315,26587 -13897,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC2(CC1)OCCO2,0,0.16324393,23312 -13899,CCC1Sc2ccccc2N(CC(=O)NCc2ccccc2OC)C1=O,0,0.21276715,18853 -13900,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1,0,0.18170822,21693 -13908,Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1,0,0.20384793,19639 -13909,Cn1c(O)c(C(c2ccncc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S,0,0.19488677,20488 -13930,CC1CCC(=NNC(=O)Cc2ccccc2)CC1,0,0.36266825,8793 -13938,Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCOCC2)n[nH]1,1,0.27617663,13800 -13940,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccccc1,0,0.2792354,13567 -13943,CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12,0,0.29099914,12707 -13944,CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.22791503,17523 -13953,C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1,0,0.31005108,11535 -13958,COCCNC(=O)c1cc2oc3ccccc3c2n1C,0,0.29963592,12177 -13962,CCCCN(CCCNC(=O)c1ccc2nc(N3CCOCC3)sc2c1)Cc1ccccc1,0,0.3642502,8688 -13967,Cc1nc(-c2ccccc2)sc1-c1nc(-c2cccnc2)ncc1S(=O)(=O)c1ccccc1,0,0.7121281,835 -13969,CCc1nnc(SCC(=O)NC2CCCC2)nc1CC,0,0.23299976,17082 -13970,O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1,0,0.36261293,8797 -13975,O=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.17167273,22582 -13984,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1,0,0.23609698,16830 -13986,CCC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1,0,0.35201845,9287 -13987,CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.22537018,17723 -13991,O=C(NCCc1c[nH]c2ccccc12)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.200011,20011 -13992,CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC,0,0.2984688,12242 -13995,COCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCCC3)nc2c1,0,0.14853506,24677 -13996,CCOC(=O)N1CCC(n2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)CC1,0,0.09642134,28186 -13998,CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)CC1,0,0.2410518,16412 -13999,O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(Cc2ccccc2)CC1,0,0.2940989,12500 -14008,Cc1ccc(CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1,0,0.25835764,15135 -14010,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.14776915,24737 -14012,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCC1,0,0.22446747,17801 -14021,Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1,0,0.18504031,21404 -14022,O=C(CCC1CCCC1)NC1CCCCC1,0,0.4533676,5416 -14034,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCOCC1,0,0.13845755,25517 -14035,CCOC(=O)N1CCC(n2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)CC1,0,0.23641586,16808 -14056,CC(NC(=O)C1CCCC1)c1ccc2c(c1)OCCO2,0,0.18092173,21766 -14068,O=C(NCC1c2ccccc2CCN1C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.07561878,28966 -14091,O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.37610894,8140 -14092,O=c1n(S(=O)(=O)c2cccc3cccnc23)c2ccccc2n1S(=O)(=O)c1cccc2cccnc12,0,0.49183732,4333 -14096,O=C(NC1CCCCC1)c1ccc(CN2CCOCC2)cc1,0,0.25995526,15013 -14108,c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2,0,0.5268646,3487 -14109,O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.17261934,22492 -14113,COC(=O)Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2,0,0.17875034,21987 -14116,CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccncc4)cc3)CC2)C1=O,0,0.1905083,20906 -14117,CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1,0,0.26277757,14788 -14122,O=C(NCc1cccc(Cl)c1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.15780018,23815 -14134,O=C(Nc1ccc2nsnc2c1)N1CCCCCC1,0,0.21196637,18935 -14172,O=C(c1ccco1)c1nc2c(n1O)CCCCC2,0,0.2540135,15457 -14174,Cc1nn(C(C)(C)C)c(OC(=O)c2cccs2)c1Sc1ccccc1,0,0.30815387,11639 -14184,C=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O,0,0.70708215,874 -14185,O=C(CCC1COc2ccccc2O1)NC1CCCCC1,0,0.20563439,19483 -14199,Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1,0,0.37674078,8110 -14203,CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1c[nH]c2ccccc12,0,0.13703701,25609 -14205,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1,0,0.22360963,17879 -14212,Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1,0,0.78018934,382 -14222,COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O,0,0.38960055,7572 -14234,Cc1c(NC(=O)CSc2nnnn2C)c(=O)n(-c2ccccc2)n1C,0,0.17795168,22045 -14239,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1ccccc1,0,0.13996188,25386 -14242,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.22762378,17543 -14257,Oc1ccc2ccccc2c1C=Nc1ccc(N2CCOCC2)cc1,0,0.69251645,1007 -14285,O=[P+](Cc1ccccc1)Cc1ccccc1,0,0.31586978,11199 -14290,O=C(NCCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17761384,22069 -14293,N#Cc1c2n(c3c(=S)nc[nH]c13)CCCCC2,0,0.2905159,12740 -14302,O=C(Nc1cccc2ccccc12)N1CC=CCC1,0,0.2841749,13224 -14308,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F,1,0.23442453,16979 -14327,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC3CC3)cc2)cc1,0,0.27729413,13719 -14328,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,0,0.23322259,17067 -14334,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc2c(c1)OCCO2,0,0.15665127,23939 -14336,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2,0,0.26490998,14629 -14337,CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1,0,0.14339234,25102 -14369,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,0,0.3150358,11244 -14382,CC1CCC(N2CCN(c3ncccn3)CC2)C1,0,0.19547963,20423 -14385,O=C1NC(=S)SC1=C1CCCC1,0,0.14652807,24846 -14394,O=S(=O)(Cc1ccc(Cl)cc1)CC(O)COCc1ccccc1,0,0.26966503,14270 -14426,O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,0,0.3224966,10802 -14428,Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1,0,0.35437387,9188 -14443,COC(=O)C(C(=O)Nc1cccc(C)n1)C1CCCCCC1,0,0.1798356,21868 -14444,COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12,0,0.24454935,16151 -14448,O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.19293137,20680 -14457,CN(C)c1nccc(N(Cc2ccccc2)Cc2ccccc2)c1C#N,0,0.5048178,3989 -14460,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12,0,0.28677705,13032 -14469,N#Cc1cc(Oc2ccc3ccccc3c2)c(-n2nnc3ccccc32)cc1C#N,0,0.46692482,5016 -14478,Cc1ccnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1,0,0.3867981,7709 -14480,O=C(Cc1coc2ccc3ccccc3c12)Nc1nccs1,0,0.539362,3231 -14489,O=C(CCCc1ccccc1)Nc1cccc2c1CCCC2,0,0.28934342,12826 -14503,O=C(Nc1ccccn1)NC1CCCCC1,0,0.3283927,10460 -14504,CC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1,0,0.18744598,21176 -14510,CCOC(=O)c1c(C)sc2c1N(C(=O)CN1CCOCC1)c1cc(Cl)ccc1S2,0,0.46841764,4975 -14519,O=C(NC1CCCC1)c1cc2c(ccc3ccccc32)o1,0,0.41537222,6577 -14568,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nnc1-c1ccccc1,0,0.18039683,21816 -14569,O=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12,0,0.32504848,10649 -14571,O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1,0,0.49307603,4292 -14589,C/C(=N\NC(=O)c1ccccn1)C12CC3CC(CC(C3)C1)C2,0,0.40364957,7024 -14597,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O,0,0.31515658,11238 -14617,C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O,0,0.49004087,4397 -14638,Cn1ncc(C#N)c1/N=C/N1CCCCCC1,0,0.18108846,21751 -14644,COC1(c2ccccc2)NC(=S)NN=C1c1ccccc1,0,0.48672357,4480 -14653,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12,0,0.29640612,12359 -14664,CC1C(c2ccccc2)=[N+]([O-])C2(CCCCC2)N1O,0,0.15005073,24546 -14665,COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2,0,0.3600047,8889 -14668,COC(=O)c1sccc1NC(=O)CCC1CCCC1,0,0.312303,11407 -14671,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)o1,0,0.21918225,18281 -14675,O=C(COc1ccc2ccccc2c1)NC1CC1,0,0.1770525,22115 -14677,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(C(=O)C1=O)C2(C)C,0,0.18201609,21669 -14681,Cc1c(Nc2cc(N3CCCCCC3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.41387388,6631 -14709,CCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)N(c2ccccc2)C1=S,0,0.6427802,1524 -14713,CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.17329147,22443 -14714,Cc1nn(C(=O)N2CCOCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.07893979,28864 -14715,O=C(Oc1nsnc1N1CCOCC1)N1CCCC1,0,0.28050914,13483 -14719,O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.5435022,3145 -14721,Cn1ncc(C#N)c1/N=C/N1CCCC1,0,0.18108846,21752 -14732,O=C(Cc1ccc(F)cc1)NC1CCCC1,0,0.24597874,16050 -14734,COc1cc2c(cc1NC(=O)C(c1ccccc1)c1ccccc1)CCCC2,0,0.39250773,7457 -14749,COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1cccc2ccccc12,0,0.75591725,529 -14766,O=C(C1CCCCC1)N1CCCc2ccccc21,0,0.2453561,16088 -14779,Oc1c(C=Nc2cccc3nsnc23)ccc2ccccc12,0,0.8843161,72 -14783,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCC1=CCCCC1,0,0.1223004,26677 -14787,O=C(NC1CCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.23012446,17331 -14791,O=C(NCc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18972412,20969 -14806,CCCn1nnnc1NC(=O)c1cccs1,0,0.21749423,18423 -14811,O=C(Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1)c1ccc(Cl)cc1,0,0.36658457,8575 -14820,Cc1nn(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.34847838,9428 -14822,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1cccs1,0,0.23933196,16553 -14841,Cc1c(NC(=O)c2cc(C3CC3)on2)c(=O)n(-c2ccccc2)n1C,0,0.3032925,11943 -14853,O=C(NCCC1=CCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.13308911,25917 -14857,Cc1nc2c(C(=O)N3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl,0,0.30313239,11950 -14868,O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCC1,0,0.6214267,1826 -14870,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.38185322,7906 -14871,O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2,0,0.33168775,10292 -14897,Cn1c(CN2CCCC2)nc2cc(NC(=O)C3CCCCC3)ccc21,0,0.27897885,13582 -14905,Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1,0,0.90456915,51 -14907,O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccccc1,0,0.14689423,24817 -14908,O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCN(Cc2ccccc2)CC1,0,0.31415576,11299 -14917,O=c1c2ccccc2nc2ccc(N3CCOCC3)nn12,0,0.23888649,16594 -14918,Cc1ccc2nc3ccc(N4CCCCCCC4)nn3c(=O)c2c1,0,0.38369724,7833 -14941,COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccc3)CC1)C(c1cccs1)N(C)C2=O,0,0.34289184,9680 -14948,CC(=O)N1CC(=O)N(OCc2ccccc2)C1c1ccc(Cl)cc1Cl,0,0.08771311,28545 -14957,Brc1ccc(-c2noc(COc3ccc4ccccc4c3)n2)o1,0,0.17806485,22035 -14965,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CC3)cc2)cc1,0,0.25825533,15143 -14976,O=C(C1CCN(S(=O)(=O)N2CCCCC2)CC1)N1CCCCC1,0,0.305911,11783 -14978,O=C(NCc1cccs1)c1cc(C2CC2)on1,0,0.22862415,17466 -14980,CCC1Oc2ccc(C)cc2N(CC(=O)NCC2COc3ccccc3O2)C1=O,0,0.27959427,13543 -14984,O=C(NC1CCCCC1)C(c1ccccc1)N1CCc2ccccc21,0,0.17201379,22555 -14992,Fc1ccccc1COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1,0,0.5230227,3573 -15004,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(CC)CC3)c(=O)c2=O)CC1,0,0.21438716,18696 -15017,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12538885,26449 -15025,COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCCC2)cc1,0,0.1783752,22012 -15033,O=C(NCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1)c1cccc(Br)c1,0,0.2598906,15020 -15040,COc1ccc(N2C(=O)CCC(C(=O)NCc3cccnc3)C2c2ccc(OC)c(OC)c2)cc1,0,0.08917396,28497 -15042,O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.14370322,25077 -15057,Cc1nn(C(C)C(=O)NCc2ccccc2Cl)c(=O)c2c1sc1ccccc12,0,0.27793252,13657 -15060,CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3,0,0.38116932,7929 -15069,COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N1CCCc2ccccc21,0,0.34447047,9605 -15074,COC(=O)c1cc2sc(Cl)cc2n1CC(=O)NCC1CCCO1,0,0.12763771,26286 -15095,Cn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21,0,0.4817036,4609 -15100,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.5106109,3855 -15102,CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)CC1,0,0.29124936,12690 -15106,Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1,0,0.39665473,7295 -15123,Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.41791096,6485 -15130,CCOC(=O)N1CCC(NC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)CC1,0,0.36371133,8726 -15131,O=C(NC1CC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.12621588,26391 -15135,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(Cc2ccccc2)CC1,0,0.108378366,27561 -15136,COc1ccc(CNC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)cc1,0,0.18701668,21221 -15148,CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1,0,0.4506149,5493 -15172,CSCC[C@@H](C(=O)NCc1cccs1)N1Cc2ccccc2C1=O,0,0.24953039,15787 -15175,Cc1cc(C(=O)NCCCN2CC(C)CC(C)C2)n(-c2ccccc2)n1,0,0.036643576,29526 -15177,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc21,0,0.15377322,24223 -15179,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)c1,0,0.1131972,27267 -15197,O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCCC1,0,0.20664051,19394 -15200,Cc1ccc(CNC(=O)CSc2nc3n[nH]c(C)c3c(=N)n2-c2cccc(C)c2)cc1,0,0.39579675,7331 -15203,Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(N(C)c3ccccc3)c12,0,0.56826645,2697 -15211,Cc1sc2ncn(CC(=O)NCC(=O)N(C)C3CCCCC3)c(=O)c2c1C,0,0.17964944,21890 -15240,CC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1cccnc1,0,0.11740685,26990 -15256,O=C(Nc1cc2c(ccc3ccccc32)oc1=O)C1CCCCC1,0,0.44520408,5647 -15262,Cc1cc2nc(C)n(CCCNC(=O)Nc3cccc4ccccc34)c2cc1C,0,0.55195445,2981 -15267,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCC1=CCCCC1,0,0.17973398,21879 -15268,Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCCC3)c(=O)c3ccccc32)c1,0,0.17192432,22564 -15274,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,0,0.17909966,21947 -15277,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCCc1ccc(Cl)cc1,0,0.24894367,15820 -15281,CCN(CC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3,0,0.2434329,16239 -15297,c1cncc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)c1,0,0.24110056,16407 -15301,COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1=O,0,0.1528946,24283 -15303,O=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1,0,0.21820992,18365 -15306,CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C,0,0.33019164,10350 -15312,O=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1,0,0.3666263,8570 -15315,Cn1c2c([n+]([O-])c1-c1ccccc1)/C(=N/O)CCC2,0,0.3445606,9602 -15316,O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1,0,0.46519628,5062 -15317,CN1CCC(=NNC(=O)C(=O)NC2CCCCC2)CC1,0,0.13981287,25407 -15336,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.14717837,24792 -15351,Cc1nc(-c2ccccc2)nc2[nH]c(-c3ccccc3)cc(=O)c12,0,0.5889989,2326 -15376,CS(=O)(=O)N(CC(=O)N1CCCCCC1)Cc1ccc(Cl)cc1,0,0.13381408,25853 -15385,CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccncc1,0,0.45521572,5359 -15386,COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccccn1,0,0.37095523,8362 -15391,O=C(Nc1ccncc1)C1CC1c1ccccc1,0,0.26875842,14333 -15406,CC1(C(=O)Nc2nnc(SCc3ccccc3)s2)Cc2ccccc2C(=O)O1,0,0.2589221,15095 -15407,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1,0,0.1272854,26310 -15427,Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccccc2)n1,0,0.66894275,1240 -15430,CC1(C)CC(=O)C(C=Nc2ccccc2Sc2ccccc2)=C(O)C1,0,0.29125664,12687 -15433,O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)NC1CCCCC1,0,0.1732466,22446 -15444,CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2,0,0.09554217,28229 -15450,CC1(C)C(=O)OC(c2ccco2)C(C)(C)C1=O,0,0.13330749,25904 -15451,C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1,0,0.6012385,2128 -15454,CCN1CCN(C(=O)Cc2coc3ccc4ccccc4c23)CC1,0,0.47191074,4883 -15457,OC(COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1,0,0.60717845,2044 -15462,CCC1(C)Cc2ccccc2-c2c1c(=O)n(-c1ccc(C)cc1)c1nnnn21,0,0.31471667,11265 -15466,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,0,0.37595177,8150 -15499,O=C(CSCc1ccccc1)N1CCc2ccccc21,0,0.13548969,25715 -15501,O=c1cc(-c2ccco2)oc2c1ccc1ccccc12,0,0.77717084,395 -15504,Cc1c(C(=O)/C=C/c2cccs2)oc2ccc(F)cc12,0,0.78401065,368 -15517,O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1,0,0.39439437,7384 -15519,O=[N+]([O-])c1ccccc1CNC(Cc1ccccc1)c1ccccc1,0,0.46031582,5214 -15540,O=C(OC1CCCCC1)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.17963664,21892 -15548,O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1879254,21128 -15573,Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12,0,0.27386236,13965 -15575,O=C(Cc1cccc2ccccc12)OCn1nnc2ccccc2c1=O,0,0.29142886,12666 -15589,Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)n[nH]1,0,0.38348952,7842 -15593,O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCC1,0,0.32977605,10373 -15609,c1ccc2c(COn3nnc4ccccc43)cccc2c1,0,0.40110067,7114 -15621,O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCc1ccc2c(c1)OCO2,0,0.13075909,26084 -15627,O=C1NC(=O)C(CCc2ccccn2)(Cc2ccc3c(c2)OCO3)C(=O)N1CCc1ccccc1,0,0.22155422,18076 -15633,O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1,0,0.35108045,9320 -15642,CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCC1)(C2)C3,0,0.35818663,8994 -15644,CCn1c(O)c(C=Nc2ccccc2)n(-c2ccccc2)c1=S,0,0.5546157,2942 -15649,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)NCc1ccccc1,0,0.37232676,8303 -15650,Cc1ccc(-c2nc(=S)c3c(n2CC2CCCO2)CC(C)(C)OC3)cc1,0,0.4123059,6700 -15651,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC(=O)NCCc1ccccc1,0,0.19305608,20668 -15652,Cc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C,0,0.12408032,26563 -15653,COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12,0,0.35647476,9071 -15658,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.17695856,22124 -15659,Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1,0,0.4701093,4924 -15663,O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.44583252,5628 -15665,c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1,0,0.29794335,12273 -15667,c1cnc(SCCCOc2ccc3ccccc3c2)nc1,0,0.3546802,9166 -15672,O=C1CCCN1CCNC(=S)Nc1ccccc1,0,0.23868589,16612 -15675,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1,0,0.38123414,7928 -15689,c1ccc2c(N3CCCCCC3)nc(-c3ccncc3)nc2c1,0,0.3404005,9828 -15693,O=S(=O)(CCc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1,0,0.31375897,11327 -15694,O=S(=O)(CCc1nc2ccccc2s1)c1ccc2ccccc2c1,0,0.598782,2161 -15703,O=C1CC(c2ccccc2)CCc2sccc2N1,0,0.4223328,6329 -15712,O=C(O)C1CCCCC1C(=O)NCCC(c1ccccc1)c1ccccc1,0,0.17139502,22613 -15716,CCn1c(O)c(/C=N/N=C2CCCC2)c2ccc(C3=NNC(=O)CC3)cc21,0,0.60926366,2012 -15725,Cc1ccc(OCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1,0,0.51308906,3795 -15726,CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.13331759,25902 -15731,CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.14327574,25120 -15734,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)no1,0,0.34980482,9373 -15789,CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1,0,0.20898838,19202 -15805,COc1ccc(CCN2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C42)cc1OC,0,0.2965223,12351 -15808,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1,0,0.22847018,17481 -15812,CCn1c(SCC(=O)NC2CCCC2)nnc1-c1c[nH]c2ccccc12,0,0.16732408,22970 -15845,c1ccc(Nc2cccc(Nc3ccccc3)n2)cc1,0,0.5212315,3611 -15850,CC1(C)CC2CC(C)(CN2C(=O)COc2cccc3ccccc23)C1,0,0.18473502,21434 -15851,O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12,0,0.3472202,9485 -15859,O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1,0,0.19217741,20748 -15866,Cc1c(C(=O)N2CCCCC2)nnn1-c1nonc1N,0,0.22213873,18013 -15878,Cc1ccc(S(=O)(=O)C/N=C(/NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1,0,0.51647216,3720 -15885,COc1ccc(N/N=C2/CCCCC2=O)cc1,0,0.35439256,9186 -15897,O=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1,0,0.49419567,4258 -15910,Cc1nn(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,0,0.30480418,11845 -15935,Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)CCCC1,0,0.44833758,5554 -15937,O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,0,0.346711,9513 -15948,O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.11829691,26939 -15982,CCN1CCN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC1,0,0.5701411,2664 -15984,O=C(Nc1nc2ccccc2n1CCN1CCCCC1)C1CCCCC1,0,0.2464741,16008 -15999,O=C(NC1CCCC1)c1cccc(NC(=O)c2ccco2)c1,0,0.16216853,23409 -16017,O=C(NCCc1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.19271134,20699 -16019,O=C(Nc1cccc2cccnc12)c1ccc2c(c1)OCCO2,0,0.67070335,1222 -16025,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,0,0.19321659,20649 -16030,c1cnc(NC2CCCCCC2)nc1,0,0.27631682,13788 -16034,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1,0,0.23546144,16885 -16044,CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1,0,0.3875434,7684 -16048,O=C(Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1)c1ccccc1,0,0.49103627,4354 -16059,c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34,0,0.68816274,1052 -16065,O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.18514183,21399 -16070,c1ccc2cc(-c3cc4ccccn4c3)ccc2c1,0,0.5245433,3541 -16080,Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23318343,17068 -16083,O=S(=O)(c1cccc2ccccc12)n1nnc2ccccc21,0,0.52089864,3619 -16090,O=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12,0,0.35573024,9105 -16109,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1,0,0.22286272,17938 -16136,Fc1cnc(N2CCc3ccccc32)nc1N1CCc2ccccc21,0,0.6532023,1401 -16137,Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.37174886,8328 -16140,O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cc2ccccc2o1,0,0.22137448,18091 -16169,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCCC2,0,0.47510564,4797 -16174,Cc1cc(=O)oc2ccc(OCC(=O)NCc3ccco3)cc12,0,0.35948697,8927 -16179,COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.35349992,9227 -16200,c1coc(CNC2C3CC4CC(C3)CC2C4)c1,0,0.31206647,11420 -16208,Sc1oc(-c2ccccc2)cc1C=Nc1ccccc1,1,0.48559877,4504 -16216,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.3111782,11468 -16220,CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1,0,0.2721521,14092 -16224,CC1Cc2nc(SCC(=O)c3ccccc3)n(Cc3ccccc3)c(=O)c2S1,0,0.23833945,16650 -16226,O=C(CCn1c(=O)oc2ccccc21)Nc1nc2ccccc2s1,0,0.35928383,8943 -16227,CC1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1,0,0.17285153,22469 -16229,O=C(O)C1CCCCC1C(=O)NCCCn1ccnc1,0,0.16469678,23189 -16230,CCSc1nnc(NC(=O)C2C3C=CC(C3)C2C(=O)O)s1,0,0.13246398,25960 -16235,COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1,0,0.35297942,9240 -16276,Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,0,0.42136014,6363 -16294,Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.45846683,5269 -16301,O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.19644389,20320 -16315,O=C(Cn1nnc(-c2ccccc2)n1)N=Nc1c(O)[nH]c2ccccc12,0,0.23257412,17128 -16317,O=c1nc(N2CCCCCC2)nc(N2CCCCCC2)[nH]1,0,0.27816564,13640 -16319,O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24078372,16436 -16355,O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccco1,0,0.576637,2535 -16357,N/C(=N\OC(=O)Cc1cccc2ccccc12)c1ccccn1,0,0.3790669,8024 -16366,O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1,0,0.6595122,1337 -16391,Cc1ccc(CN2CCN(c3ncccn3)CC2)o1,0,0.21766119,18415 -16392,CN(CCOC(=O)c1ccco1)Cc1ccccc1,0,0.22180255,18051 -16398,O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,0,0.21083307,19037 -16419,c1coc(CNCCCN2CCOCC2)c1,0,0.20959805,19157 -16435,CCCCCCC1CCC(c2nc(-c3ccncc3)no2)CC1,0,0.16579689,23100 -16437,CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl,0,0.5345488,3315 -16457,COc1ccc(/C=C2/SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC,0,0.23929787,16555 -16464,CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1,0,0.48399305,4540 -16472,O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1,0,0.9003479,58 -16473,O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.26679358,14502 -16478,Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1c1cccs1,0,0.56710905,2717 -16482,CN(/N=C/c1ccncc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl,0,0.5445359,3120 -16498,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NC1CCCCCCC1,0,0.24282955,16287 -16499,O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2,0,0.20106578,19906 -16501,CCOC(=O)N1CCN(c2c(NCCCN3CCCC(C)C3)c(=O)c2=O)CC1,0,0.18947172,20988 -16511,CCOC(=O)C1CCCN(c2c(N3CCOCC3)c(=O)c2=O)C1,0,0.21618648,18534 -16512,CCOC(=O)C1CCCN(c2c(N3CCN(C)CC3)c(=O)c2=O)C1,0,0.2183457,18358 -16516,O=C(NC1CCCC1)C(Cc1ccccc1)n1cccc1,0,0.1453087,24949 -16523,CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2=O)CC1,0,0.27155325,14122 -16525,O=C1C2CC=C(Cl)CC2C(=O)N1CCCCCCN1C(=O)C2CC=C(Cl)CC2C1=O,0,0.2278458,17529 -16526,CC(C)c1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2[nH]1,0,0.2155899,18596 -16531,O=C(NCCSCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.21061711,19060 -16565,O=C(Nc1nc2ccccc2s1)c1cc2c(s1)-c1ccccc1OC2,1,0.7930685,319 -16575,O=C(c1cnn2ccccc12)N1CCN(C2CCCCC2)CC1,0,0.25310174,15509 -16579,Cc1ccc(S(=O)(=O)N=S(CC2CC2(Cl)Cl)CC2CC2(Cl)Cl)cc1,0,0.20543674,19504 -16586,O=C(NCCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,0,0.11121182,27404 -16589,Cc1ccc(CS(=O)(=O)CCC(=O)NC2CC2)cc1,0,0.21334119,18794 -16593,COc1ccc(CN2CC(C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1,0,0.22803642,17511 -16600,O=C(NCC1CCCO1)C1CC(=O)N(C2CCCC2)C1,0,0.14276336,25156 -16604,O=C(CCN1C(=O)COc2ccccc21)N1CCCCC1,0,0.11689688,27024 -16605,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.25812492,15159 -16616,Cc1ccc(S(=O)(=O)NCCOc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.29601634,12380 -16624,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccn2)cc1,0,0.3669686,8555 -16630,O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1,0,0.22540775,17720 -16633,CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1,0,0.23558883,16870 -16634,N#CC1=C(N)OC2=C(C(=O)CC(c3ccco3)C2)C1c1ccc(OCc2c(F)cccc2Cl)cc1,0,0.646649,1480 -16635,CC1=C(C#N)C(=O)N(CCO)C(=O)C1=Nc1ccc(N(C)C)cc1,0,0.49485782,4237 -16644,CC1=Nc2ccccc2/C1=C/c1sc(=N)n(-c2nccs2)c1O,0,0.6847177,1094 -16658,CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1,0,0.09397006,28298 -16659,COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC,0,0.11093726,27421 -16672,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(C)cc4)cc23)c1,0,0.6513694,1425 -16675,O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)C1CCCCC1,0,0.27091962,14172 -16676,O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.12928869,26173 -16692,Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1,0,0.20281446,19742 -16695,Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccc5)CC4)c3c2c1,0,0.14289363,25149 -16699,COc1cc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)ccc1OCc1ccccc1,0,0.43507707,5944 -16712,COC(CNC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)OC,0,0.10420436,27790 -16717,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCCC1,0,0.42352766,6281 -16722,O=C(c1cccc(N2CCCC2=O)c1)N1CCOCC1,0,0.100523055,27979 -16723,O=C(NCc1ccco1)c1cccc(N2CCCC2=O)c1,0,0.23836257,16648 -16731,CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1,0,0.20360124,19660 -16738,CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCCC1,0,0.09326239,28323 -16739,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccs1,0,0.109730385,27491 -16740,CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1,0,0.085745774,28617 -16743,CCN(CCCNC(=O)C1CCC(=O)N1C(C)C)c1cccc(C)c1,0,0.115203746,27136 -16744,CC(C)N1C(=O)CCC1C(=O)N1CCC2(CC1)OCCO2,0,0.14082439,25307 -16752,O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1cccs1,0,0.49921292,4121 -16760,CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2OCc2ccccc2)NC(=O)N1,0,0.38449016,7801 -16763,O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccs1,0,0.45642647,5321 -16764,COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCCCC2)cc1OC,0,0.6230349,1802 -16771,O=P(Cc1cc[n+]([O-])cc1)(c1ccccc1)c1ccccc1,0,0.30908743,11590 -16776,CSc1nsc(SC)c1NC(=O)N1CCCCC1,0,0.14660087,24839 -16777,COc1ccc([N+](=O)[O-])cc1C1NN=C(c2cccc3ccccc23)S1,0,0.6612509,1317 -16778,C/C(CC(=O)Nc1ccccc1-c1ccccc1)=N\NC(=O)COc1ccc(C)cc1Br,0,0.46126252,5187 -16786,N#CC1=C(N)OC2=C(CN(Cc3ccccc3)C/C2=C\c2cccnc2)C1c1cccnc1,0,0.7425684,611 -16804,COc1cc2c(cc1OC)C1C/C(=N\O)C(CC(C)C)CN1CC2,0,0.21993831,18202 -16809,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2ncccc2c1,0,0.14465125,25005 -16810,C/C(=N\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1,0,0.7326206,676 -16816,O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.21105954,19013 -16818,CN1CCN(C(=O)c2cc(-c3ccco3)on2)CC1,0,0.19271776,20697 -16831,CCOC(=O)c1nnn(-c2nonc2N)c1CS(=O)(=O)c1ccccc1,0,0.4923827,4320 -16833,Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N,0,0.22213873,18014 -16855,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccccn3)ccc21,0,0.12612434,26396 -16861,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1,0,0.19558547,20411 -16881,CCN1CCN(CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,0,0.34345853,9648 -16882,COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCC3)nc3ccccc3c2=O)cc1,0,0.1670088,23004 -16883,COc1ccc(C(=O)Nn2c(SCC(=O)N3CCC(C)CC3)nc3ccccc3c2=O)cc1,0,0.19102465,20853 -16884,COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1,0,0.13991138,25390 -16885,COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1,0,0.1670088,23005 -16907,O=C(Cc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0,0.24551612,16080 -16929,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc2n(C)c1=O,0,0.10026119,27988 -16930,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1,0,0.16012707,23616 -16933,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(C(=O)c2ccco2)CC1,0,0.09064678,28438 -16965,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1,0,0.18221807,21649 -16972,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.15873545,23737 -16976,O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1,0,0.18260035,21617 -16977,O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1,0,0.16378409,23265 -16981,O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc2ccccc12,0,0.3309078,10323 -16994,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1,0,0.11192586,27359 -17007,CC1(C)CC(=O)c2cc(OCC(=O)N3CCOCC3)ccc2O1,0,0.067167684,29152 -17008,CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCOCC3)ccc2O1,0,0.09263857,28352 -17017,CCOC(=O)Cn1c(=S)[nH]c2c(oc3ccc(Cl)cc32)c1=O,0,0.29227552,12603 -17030,O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccccc1,0,0.17291918,22463 -17031,O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1,0,0.15777859,23818 -17032,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)n[nH]1,0,0.18783022,21137 -17033,CCOC(=O)N1CCC(n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)CC1,0,0.08780562,28541 -17037,O=C(CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccc(F)cc1,0,0.15958624,23665 -17042,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCc2ccccc21,0,0.33570668,10066 -17043,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCCc1ccccc1,0,0.13695116,25619 -17059,Cc1ccc(C)n1-c1nc(=S)[nH][nH]1,0,0.32263774,10798 -17069,Cc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.28748626,12976 -17070,COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(OC)cc2)N3)cc1,0,0.23374417,17026 -17071,CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)CS(=O)(=O)C2,0,0.36350647,8741 -17079,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NC3CCCCCCC3)cc12,0,0.099348225,28034 -17089,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3cc(C)ccn3)ccc21,0,0.28490782,13166 -17090,CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCCC3)ccc21,0,0.14480224,24990 -17091,O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.455871,5337 -17096,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CC1NC(=O)NC1=O)c1ccc(C)cc1,0,0.17861411,21995 -17112,CCCN1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1,0,0.1002985,27986 -17113,Cc1cccc(CN2CCC(CNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1,0,0.17250347,22502 -17130,O=C(NCc1ccco1)c1cccn2c(=O)c3c4c(sc3nc12)CCCC4,0,0.55917156,2840 -17137,Cc1ccc(N(C(=O)C2CCC(=O)N2)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.16996153,22740 -17138,O=C(Cc1cccs1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.2055542,19491 -17140,O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.14004664,25378 -17141,O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.16866918,22842 -17145,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNC(=O)c1ccccc1,0,0.10242842,27890 -17146,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)Cc1cccs1,0,0.19468868,20508 -17149,CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O,0,0.19875662,20125 -17165,Cc1cc(C)n(CCc2nc3c4ccccc4n(CC#N)c(=O)n3n2)n1,0,0.5658483,2740 -17173,COC(=NC1CCCCC1)C(O)c1c[nH]c2ccccc12,0,0.1478663,24727 -17177,O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1,0,0.1575147,23850 -17178,O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.14461109,25008 -17179,O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.22787215,17527 -17180,O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.17397779,22378 -17181,CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc2c(c1)OCO2)OCO3,0,0.4751668,4792 -17191,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.13846977,25515 -17194,Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1,0,0.26285565,14782 -17199,CCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.19032528,20921 -17205,Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21,0,0.15329507,24263 -17216,Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc2c1,0,0.6049788,2076 -17227,CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1,0,0.25850847,15121 -17232,COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1,0,0.25861484,15113 -17235,Cn1c2ccccc2c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CCCCC3)c(=O)c21,0,0.30120343,12076 -17238,CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)NC3CC2(C)Oc2ccccc23)c1,0,0.2984278,12246 -17239,COc1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccccc34)c2)cc1,0,0.45592135,5335 -17245,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCC2(CC1)OCCO2,0,0.05326432,29406 -17249,CC1CCN(C(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1,0,0.09357918,28311 -17255,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)CC1,0,0.16841707,22865 -17262,Cc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2cccs2)cc1,0,0.33038828,10340 -17265,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.21667682,18488 -17277,CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1,1,0.14319198,25122 -17279,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21,0,0.2702062,14225 -17280,O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.49950993,4114 -17284,c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12,0,0.1830685,21579 -17297,COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC,0,0.5729543,2614 -17298,O=C(c1ccco1)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.15539502,24055 -17302,O=C1c2cnccc2CN1Cc1ccccc1,0,0.23139997,17215 -17309,Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=Nc2ccc3c(c2)OCO3)cc1,0,0.6587662,1343 -17317,CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O,0,0.25364992,15478 -17320,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3)o2)c1,0,0.11935229,26868 -17321,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCCC1,0,0.18942972,20990 -17322,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1,0,0.1837545,21526 -17325,CC1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1,0,0.14749667,24764 -17338,O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCCc1ccc(Cl)cc1,0,0.4334225,5992 -17339,O=C(CCc1nc2cccnc2n1Cc1ccccc1)N1CCOCC1,0,0.14765641,24752 -17344,O=C(Oc1nsnc1N1CCOCC1)c1ccccc1,0,0.23701833,16751 -17348,CCOC(=O)N1CCN(C(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.19962619,20042 -17357,CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OCC,0,0.2360775,16831 -17359,CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1-c1ccccc1,0,0.34589288,9550 -17367,O=C1OCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21,0,0.28179812,13403 -17370,CN(Cc1ccccc1)C(=C(Cl)Cl)/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-],0,0.3134423,11340 -17374,COc1ccc(C(=O)CC(c2ccccc2)C2C(=O)CCCC2=O)cc1,0,0.24366556,16216 -17383,COc1ccc(CNC(=O)c2cc3c(s2)CS(=O)C3)cc1,0,0.34555826,9560 -17391,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.19041406,20913 -17413,O=C1N=C(c2ccccc2)S/C1=C\c1cccs1,0,0.65350044,1400 -17419,Cn1c(C(=O)O)c(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21,0,0.16022117,23605 -17442,CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.12925139,26179 -17450,CN(CC(=O)NCCN1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.1922995,20733 -17454,O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1,0,0.36364865,8731 -17455,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.19689316,20285 -17461,Cc1nn(-c2ccccn2)c2c1-c1nc(N3CCOCC3)ncc1CC2,0,0.53049934,3401 -17469,O=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1,0,0.0856419,28623 -17470,COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1,0,0.3255697,10613 -17477,Cc1cc(-c2ccccc2)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,0,0.58267367,2434 -17479,Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1,0,0.37256354,8294 -17487,CN1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.19244768,20724 -17495,Cc1oc(-c2cccs2)nc1CSCC(=O)NC1CC1,0,0.07108392,29077 -17497,Cc1cccc(-c2nc(CSCC(=O)NCc3cccs3)c(C)o2)c1,0,0.12735271,26304 -17508,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,0,0.2907897,12720 -17512,CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1,0,0.19625378,20341 -17515,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccco1,0,0.34719384,9486 -17523,CN(CCCNS(=O)(=O)c1cccc2cccnc12)Cc1ccccc1,0,0.29740664,12299 -17527,O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CC(c3ccccc3)CC2=O)c1,0,0.20501871,19543 -17542,Cc1cc2c(cc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)n2Cc2c(F)cccc2Cl)o1,0,0.36588484,8605 -17554,O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccc2)CC1,0,0.27928874,13561 -17574,O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1,0,0.22827142,17491 -17575,O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1,0,0.37680554,8108 -17576,CC1CCN(c2nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3s2)CC1,0,0.4065509,6907 -17587,COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.18466532,21439 -17592,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCCCC2)C1,0,0.11191428,27362 -17597,O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.1903166,20922 -17599,COc1ccc(CCNC(=O)C2CC(=O)N(C3CCCCCCC3)C2)cc1OC,0,0.06596506,29184 -17604,Cc1nc2nc(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(C)n2n1,0,0.25360522,15485 -17616,CC(C)C(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1,0,0.40046296,7143 -17631,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.122830935,26647 -17634,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)ccc21,0,0.1500194,24549 -17635,CCOC(=O)N1CCN(C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1,0,0.17510822,22286 -17641,Cn1cc(C(=O)NCC2COc3ccccc3O2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.11592634,27088 -17643,CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)CCc1ccccc1,0,0.13872308,25489 -17644,Cn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17687017,22133 -17653,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1,0,0.27789897,13663 -17654,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC1,0,0.15005754,24544 -17662,O=C(NCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12,0,0.294413,12481 -17665,CCC1CCCCN1CCCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.16077454,23555 -17668,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.3586951,8969 -17677,O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1,0,0.18154638,21709 -17681,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.3254612,10622 -17691,Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)n[nH]1,0,0.441676,5752 -17692,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1)NCc1ccco1,0,0.32512867,10642 -17693,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccncc1,0,0.27352726,13990 -17699,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCC1CCCO1,0,0.20041564,19965 -17702,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NC1CCCC1,0,0.16385315,23255 -17705,Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1,0,0.29002962,12771 -17706,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N(CCc1ccccc1)Cc1ccccc1,0,0.23859416,16622 -17708,CC1CC(C)CN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1,0,0.06289339,29244 -17711,COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.18317921,21571 -17713,CCN1CCN(C(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)CC1,0,0.2341015,17003 -17714,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c(=O)c2cc1OC,0,0.2525682,15543 -17715,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OC,0,0.27257195,14064 -17716,COc1cc2[nH]c(=O)n(CCC(=O)N3CCC(N4CCCCC4)CC3)c(=O)c2cc1OC,0,0.14174595,25228 -17729,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1,0,0.07265066,29039 -17733,Cc1nc2c3ccccc3nc(SCC(=O)N3CC(C)CC(C)C3)n2n1,0,0.10694671,27638 -17734,CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccco3)C(=O)N12,0,0.07940109,28848 -17736,CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1,0,0.1328669,25932 -17737,COc1cccc2c1OC1(C)CC2NC(=O)N1,0,0.22896032,17436 -17743,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(C2CCCCC2)CC1,0,0.10516599,27742 -17746,COCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc2c1=O,0,0.33538762,10078 -17771,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.29743516,12297 -17790,CCN1CCN(CCNC(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1,0,0.23452452,16971 -17791,O=C(NCCc1ccccc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12053746,26787 -17801,Cc1c(C(=O)N2CCC(C)CC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.26560944,14581 -17830,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2c1,0,0.13267139,25950 -17831,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1,0,0.19723098,20248 -17833,O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1,0,0.8051073,260 -17837,O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1,0,0.5046979,3990 -17853,CC(C)c1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1,0,0.43750277,5865 -17862,CC(C)c1ccc(-c2nc(N3CCCCCC3)nc3n[nH]c(N)c23)cc1,0,0.6101775,1999 -17888,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ccc21,0,0.33500713,10104 -17893,Cc1nc2ccc(S(=O)(=O)NC(C(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C)cc2s1,0,0.24778451,15909 -17897,CCCN1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.2323175,17152 -17908,O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCCC3)ccc2N1,0,0.1614968,23477 -17923,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.084185876,28683 -17927,Cc1ccc2ccccc2c1Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,0,0.16262916,23369 -17952,O=[n+]1cc(-c2cccc3ccccc23)n([O-])c2c1CCC2,0,0.49200773,4330 -17955,S=c1sc2c(N3CCN(Cc4ccccc4)CC3)ncnc2n1-c1ccccc1,0,0.40120503,7111 -17964,CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1,0,0.40583667,6930 -17968,C/C(NCc1ccccc1)=C(\C#N)C(=O)NCc1ccccc1,0,0.24332817,16248 -17973,O=C(NC(C(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C1CCCCC1,0,0.16395476,23253 -17974,CC1(C)NC(=O)N(CCCCOc2ccc3ccccc3c2Cl)C1=O,0,0.47696155,4740 -17984,S=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,0,0.33208925,10262 -17994,S=C(c1ccc2c(c1)OCO2)N1CCCCCC1,0,0.21986312,18209 -18011,O=C(CCC1CCCC1)NCc1cccs1,0,0.22698322,17603 -18012,CCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C,0,0.55897933,2847 -18017,COc1cc(-c2ccc(NC(=O)CN3CCC(C)CC3)c(OC)c2)ccc1NC(=O)CN1CCC(C)CC1,0,0.22175217,18055 -18020,Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCc2ccccc2)n1,0,0.6151271,1923 -18022,O=C(OCc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1,0,0.19459943,20519 -18041,Cc1cc(Cl)c(S(=O)(=O)NC2CCCC2)cc1OCC(=O)NC1CCCCC1,0,0.19775046,20211 -18042,O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.276982,13745 -18043,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1,0,0.17838006,22011 -18044,Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1,0,0.19001453,20953 -18045,Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1,0,0.18789276,21129 -18047,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(=O)NC1CCCCC1,0,0.24885531,15827 -18048,O=C(Nc1ccccc1)c1ccc(NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.23859161,16624 -18050,Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(=O)NC1CCCCC1,0,0.19960104,20044 -18086,CN1C(=O)CSC1=NCC12CC3CC(CC(C3)C1)C2,0,0.22903323,17426 -18093,O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1,0,0.47641712,4755 -18099,COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12,0,0.44759762,5577 -18106,CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1,0,0.17700185,22121 -18123,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1,0,0.39433923,7387 -18142,COn1c2c(c3c4nonc4ccc31)CCCC2,0,0.30608803,11768 -18143,[O-][n+]1c2c(c3c4non(O)c4ccc31)CCCC2,0,0.16723925,22979 -18153,CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)cc1,0,0.443201,5704 -18160,c1cc(CNc2ccc(N3CCOCC3)cc2)ccn1,0,0.17202455,22553 -18168,O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.23645231,16805 -18181,O=C1CC(C(=O)N2CCOCC2)C2(CCCCC2)O1,0,0.17407075,22370 -18185,O=C(Cc1ccccc1)N/N=C/C1CC2CCC1C2,0,0.3039656,11910 -18191,O=C(N/N=C/C=C/c1ccccc1)C1CC1(c1ccccc1)c1ccccc1,0,0.4014886,7098 -18198,O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.7434173,602 -18203,O=C(Nc1ccc2ccccc2c1)Nc1ccc2snnc2c1,0,0.37355793,8260 -18214,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccncc2)cc1,0,0.10256328,27879 -18219,O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccncc2)no1,0,0.14051665,25335 -18228,c1ccc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)cc1,0,0.637732,1595 -18249,Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1C,0,0.40059713,7134 -18258,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1,0,0.20995341,19130 -18277,CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccco2)cc1)c1ccccc1,0,0.19181319,20786 -18290,CC1(c2ccccc2)CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32,0,0.46083584,5199 -18295,Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.03264122,29540 -18299,Cc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C,0,0.14733969,24777 -18308,CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O,0,0.11064383,27436 -18313,CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1-c1ccccc1,0,0.18069904,21788 -18322,O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,0,0.30470267,11853 -18327,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2,0,0.20636103,19412 -18342,CN1C(=O)/C(=C2\SC(N3CCCCCC3)=NC2=O)c2ccccc21,0,0.48958007,4409 -18346,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1,0,0.31321144,11349 -18348,O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1ccccc1,0,0.6610743,1320 -18352,O=C(CCCN1C(=O)c2ccccc2C1=O)NCC1CCCO1,0,0.115367725,27128 -18356,CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N,0,0.3576371,9020 -18397,C/C(=N/NC(=O)c1ccoc1C)C12CC3CC(CC(C3)C1)C2,0,0.43502578,5946 -18398,N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2,0,0.6888298,1046 -18402,O=C(NC1CCCC1)c1ccc(CN2CCOCC2)cc1,0,0.25587547,15324 -18404,O=C1C(C=NCc2ccncc2)=C(O)c2ccccc21,0,0.41584605,6560 -18414,O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,0,0.3430013,9674 -18417,O=C(Cn1c(-c2cncs2)nc2ccccc21)NCc1ccccc1,0,0.30252352,11992 -18425,CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12,0,0.325795,10605 -18432,Cc1nn(Cc2ccccc2)c2c1C(c1cccnc1)C(C#N)=C(N)O2,0,0.4884349,4447 -18442,O=c1c2c3c(sc2nc2n1CCCCC2)CCC3,0,0.4409764,5771 -18444,CCOC(=O)/C(=C\c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1,1,0.4556027,5345 -18454,O=C(NCc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1,0,0.21389744,18747 -18456,CC1(C)C(=O)OC(c2cccs2)C2(CCCCC2)C1=O,0,0.20483457,19558 -18460,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2C1c1ccccn1,0,0.30531162,11820 -18466,Cc1ccc(S(=O)(=O)C2CCOC2=O)cc1,0,0.2868231,13030 -18469,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2,0,0.47902504,4683 -18478,Cc1cc(C(=S)N2CCOCC2)c(C)n1C1CC1,0,0.120059125,26816 -18509,O=C(Cc1coc2ccc3ccccc3c12)N1CCc2ccccc21,0,0.5837185,2405 -18511,CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1,0,0.27926815,13564 -18512,O=c1c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc2n1OCc1ccccn1,0,0.5624596,2797 -18513,O=C(c1cccs1)n1nc(-c2ccco2)nc1SCc1ccccc1,0,0.35464782,9169 -18519,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.17165789,22584 -18528,N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2,1,0.45257118,5444 -18531,O=C(c1ccc(C(=O)N2CCOCC2)s1)N1CCOCC1,0,0.1051038,27747 -18533,O=C(/C=C/c1ccc(Br)o1)OCc1ccccc1,0,0.58782446,2338 -18571,O=S(=O)(NC1CCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.17502531,22298 -18602,CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1,0,0.17467716,22328 -18611,COc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)C=C2C,0,0.6308863,1690 -18612,Cc1sc2c(c1C)c(=O)nc1scc(CC(=O)O)n12,0,0.21573555,18585 -18652,Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,0,0.17839077,22010 -18664,N/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)c1ccncc1,0,0.47489628,4802 -18668,Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1,0,0.17865102,21993 -18670,C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3,0,0.27358204,13988 -18706,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCCCCC1,0,0.11973357,26841 -18708,O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1,0,0.17698078,22122 -18728,CSc1nc(-c2ccccc2)[nH]c(=S)c1C(C)=O,0,0.2239544,17842 -18750,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc2ccccc12,0,0.46533588,5058 -18758,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCN1CCOCC1,0,0.23920906,16564 -18772,COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1,0,0.32777378,10506 -18775,Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3,0,0.42245638,6323 -18776,CC12CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)(OC1=O)C2(C)C,0,0.22348258,17893 -18777,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1,0,0.31309557,11357 -18784,CC1(C)CC(N2CCC(=O)NC2=S)CC(C)(C)N1,0,0.25764614,15194 -18789,O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3ccccc3)cc2N1,0,0.35893297,8957 -18794,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2,0,0.30525595,11826 -18804,O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1,1,0.42240644,6325 -18805,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O,0,0.3353118,10080 -18812,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1,0,0.17386861,22391 -18820,Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.327686,10510 -18830,Cc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1,0,0.24987483,15751 -18838,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccccc1,0,0.3694368,8432 -18842,Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1,0,0.7414041,620 -18843,COc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1,0,0.62762827,1733 -18845,CC1(C)CC(=O)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc2C1,0,0.33934838,9867 -18859,O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2ccccc2c1Cl,0,0.5636175,2783 -18862,CC1CCc2cc(F)ccc2N1C(=O)C1(C)CC1(Cl)Cl,0,0.18019314,21834 -18870,O=C(c1ccccc1F)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.2436898,16215 -18872,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.25578168,15331 -18887,FC(F)(F)c1cnc(Oc2ccccc2-c2nnco2)c(Cl)c1,0,0.23993373,16507 -18892,O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccc(F)cc1,0,0.22494303,17766 -18921,C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1O)C2,0,0.4069559,6896 -18928,O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.24990188,15748 -18933,CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C,0,0.8197976,212 -18960,O=C1c2ccccc2C(=O)N1CCSc1n[nH]c(=S)s1,0,0.18088505,21772 -18963,Cc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1,0,0.651215,1427 -18971,C=C1CSc2nc3ccccc3c(=O)n21,0,0.27343482,14000 -18997,COc1cc2c(cc1NC(=O)CCCCCN1C(=O)CCC1=O)oc1ccccc12,0,0.15910593,23706 -18999,CC(=O)N1CCN(Cc2nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc3n2C)CC1,0,0.15464742,24128 -19006,O=C(NCCc1ccccc1)c1ccc(OCCOc2ccccc2)cc1,0,0.37789935,8075 -19024,O=S(=O)(Nc1cccc2c1ccc1cccn12)c1cccs1,0,0.40757862,6879 -19028,O=C(O)CC(c1cccc2ccccc12)n1cccc1,0,0.15368798,24230 -19114,O=C(Nc1ccc(Cl)cn1)C1CCCN1S(=O)(=O)c1cccc2ccccc12,0,0.46819684,4981 -19121,CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1cc(C=O)c2ccccc21,0,0.2372209,16729 -19128,O=C(CCS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.4410618,5767 -19138,O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1,0,0.15706524,23897 -19153,O=C(Nc1nnc(C2CC2)s1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.41969422,6410 -19159,Nc1c(C(=O)C2CC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.75929904,503 -19165,CC1(C)N([O-])C2=C(c3ccccc3C2=O)[N+](=O)C1(C)C,0,0.3348705,10110 -19170,CN1CCC(=NNC(=O)C(=O)NC2CCCC2)CC1,0,0.16029686,23602 -19177,O=C(Cc1ccccc1)Oc1ccc(N2C(=O)CCC2=O)cc1,0,0.19728608,20241 -19189,CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCC2,0,0.14134671,25258 -19194,CCOc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2C)cc1,0,0.15174404,24396 -19196,CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O,0,0.23049122,17298 -19211,N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1,0,0.35235462,9269 -19218,CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccccc5)ncnc4c3cc2CO1,0,0.43512067,5940 -19219,O=C(Cc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,0,0.34911603,9399 -19230,Cn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21,0,0.6649027,1281 -19231,O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1,0,0.24614128,16037 -19246,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1,0,0.3365993,10021 -19249,O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.1330415,25920 -19263,O=C(CCSc1ccccc1)Nc1nc2c(s1)COc1ccccc1-2,0,0.3984951,7225 -19265,Cn1cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.12050276,26788 -19276,C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1,0,0.27382076,13968 -19278,Cc1cc(C)c2nc(SCCc3ccccc3)nc(C)c2c1,0,0.56440854,2764 -19280,O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1,0,0.21617204,18535 -19290,OC(CN1CCN(c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21,0,0.42689326,6159 -19292,O=C(NCc1ccccc1)c1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)cc1,0,0.38881943,7622 -19297,CCCCC(=O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1,0,0.90765643,47 -19299,COc1cc2c(cc1OC)C1(Nc3c-2c(-c2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21,1,0.7661197,457 -19301,O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.29344758,12537 -19306,O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,0,0.58483094,2382 -19315,Cc1c(N=Cc2ccccn2)c(=O)n(-c2ccccc2)n1C,0,0.53068703,3398 -19331,Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccs1,0,0.21262142,18866 -19336,O=C(CC1NCCNC1=O)Nc1ccc2c(c1)OCCO2,0,0.22098294,18123 -19348,CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)NCc1ccccc1,0,0.23850888,16631 -19373,S=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1,0,0.19526108,20444 -19383,O=C(NCc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,0,0.13154407,26027 -19388,CC1(C)CC(=O)c2sc(NC(=O)C3COc4ccccc4O3)nc2C1,0,0.17625044,22189 -19389,COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1,0,0.46699435,5015 -19393,CCSc1nnc(NC(=O)c2cccc3ccccc23)s1,0,0.46886688,4968 -19394,CC1(C)CC(=O)c2sc(NC(=O)c3ccc4ncsc4c3)nc2C1,0,0.19315033,20655 -19397,Cc1nnc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2C2CCCCC2)s1,0,0.10151737,27928 -19398,O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCCC1,0,0.17959762,21897 -19409,CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1,0,0.0841537,28686 -19412,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccco1,1,0.19329588,20643 -19424,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1,0,0.27076587,14184 -19446,O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1,0,0.116954036,27021 -19458,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O,0,0.5112358,3835 -19460,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)no1,0,0.20176484,19849 -19465,O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCC1,0,0.17695698,22125 -19467,Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1,0,0.716575,795 -19473,CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)C1c1ccccc1,0,0.5183824,3685 -19477,O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.10128605,27941 -19478,O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccco2)CC1,0,0.18904509,21021 -19482,Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1,0,0.82927203,184 -19487,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCc2ccccc21,0,0.14155082,25236 -19500,CN1/C(=C/C2CC(=O)N(c3cccc4ccccc34)C2=O)C(C)(C)c2ccccc21,1,0.49619764,4198 -19502,CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1,0,0.09783343,28119 -19505,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18518569,21392 -19523,CCN(CC)C(=O)CN1C(=O)COCC1=O,0,0.13957581,25430 -19563,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21,0,0.3009907,12089 -19564,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12,0,0.49095,4359 -19569,O=C(O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2,0,0.28155714,13420 -19574,Cc1cc(C2(c3cc(C)c(NC(=O)CN4CCOCC4)c(C)c3)CCCCC2)cc(C)c1NC(=O)CN1CCOCC1,0,0.29502714,12437 -19578,O=c1c2c3c(sc2nc2n1CCCC2)CCCCC3,0,0.44623762,5617 -19579,O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1,0,0.26170135,14890 -19605,Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccncc2)no1,0,0.18880804,21044 -19606,O=C(CC(c1ccco1)C1CCCCC1=O)c1ccccc1,0,0.19071007,20881 -19625,Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C,0,0.15888207,23723 -19629,Cc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1,0,0.10808867,27582 -19646,Brc1cnc(N2CCCCC2)nc1N1CCOCC1,0,0.2141206,18725 -19647,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccco1,0,0.08369878,28700 -19648,O=C(Cc1cccc2ccccc12)N1CCCc2ccccc21,0,0.29351926,12530 -19657,Cc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1,0,0.34951293,9383 -19658,Cc1nc([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1,0,0.3978543,7252 -19660,O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1,0,0.14562,24925 -19671,CCN(CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.24106173,16410 -19677,CC(Cc1ccccc1)[n+]1cc(/N=C(\[O-])Nc2ccccc2)on1,0,0.30988252,11549 -19730,COc1ccc(NC(=O)c2sc(SCc3ccccc3)nc2N)cc1,0,0.37426874,8229 -19741,COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1,0,0.3573121,9029 -19742,CCCc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,0,0.5338307,3323 -19745,O=C(Nc1nnc(CCN2CCOCC2)s1)c1ccccc1,0,0.26056898,14976 -19753,O=C(CCC(=O)N1CCOCC1)Nc1nnc(C2CCCCC2)s1,0,0.076158054,28949 -19766,O=C1COc2ccccc2CN1,0,0.23951676,16535 -19768,Cc1nn(-c2ccccc2)c2c1C(=O)N(Cc1ccccc1)C(=O)C(C)(C)C2,0,0.2298981,17351 -19769,Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O,0,0.13300027,25925 -19772,CCCn1c2c(c(O)c(C(=O)NCc3ccccc3)c1=O)CCCC2,0,0.4227577,6313 -19777,N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1,0,0.47830415,4709 -19782,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCc3ccccc3C1)cn2C,0,0.39651,7302 -19802,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2cccs2)cn3C)CC1,0,0.16828623,22878 -19811,O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2,0,0.41749722,6499 -19830,Nc1nc(N2CCOCC2)cc(=O)[nH]1,0,0.12237673,26669 -19832,CC(C)C(CCNC(=O)CC(Cc1ccccc1)c1ccco1)c1ccco1,0,0.19636865,20329 -19836,CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12,0,0.24357636,16227 -19874,CCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C,0,0.22014621,18187 -19884,Cc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1,0,0.34697282,9498 -19895,Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)n[nH]1,0,0.42204762,6342 -19900,c1ccc2c(CSc3nnc(-c4ccncc4)o3)cccc2c1,0,0.16277677,23360 -19907,O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1,0,0.25920957,15065 -19913,N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCC2,0,0.64663386,1481 -19929,Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1,0,0.09292613,28341 -19964,COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc3ccccc23)cc1,0,0.2856569,13113 -19965,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)cc1,0,0.20474254,19572 -19979,O=C1c2ccccc2CN1CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.55131686,2992 -19991,CC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccs2)C1,0,0.29424736,12497 -19997,O=c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)nn1-c1ccccc1,0,0.27373964,13973 -20007,CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2,1,0.7090805,859 -20054,Nc1nnc(CC(c2ccccc2)c2ccccc2)s1,0,0.41930813,6428 -20071,c1ccc(-n2ncc3c(N4CCN(CCOc5cccc6ccccc56)CC4)ncnc32)cc1,0,0.6203085,1844 -20072,N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2,0,0.5667989,2721 -20082,N#Cc1cc(Oc2cccnc2)c(Oc2cccnc2)cc1C#N,0,0.55852383,2858 -20086,CC(Oc1cc(-c2ccccc2)cc2ccccc12)C(=O)N1CCOCC1,0,0.29329246,12544 -20089,Cc1ccc(C2(CC(=O)N3CCCC3)CCOC(C(C)C)C2)cc1,0,0.26165986,14894 -20094,O=C(NCCCN1CCOCC1)C1COc2ccccc2O1,0,0.15073721,24477 -20100,O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1,0,0.22969203,17373 -20116,CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1,0,0.31289786,11372 -20119,Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.16044064,23587 -20120,c1ccc2c(CSCCc3ccncc3)cccc2c1,0,0.16876908,22833 -20125,O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NCCCn1ccnc1,0,0.024558159,29547 -20145,CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)CCCC3)c(C#N)c1C,0,0.32273033,10795 -20147,N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCC2,0,0.5456242,3092 -20153,Cn1nc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O,0,0.447056,5590 -20165,CCOC(=O)c1cnn(-c2c(Cc3ccccc3)c(C)nc3c(-c4ccccc4)c(C)nn23)c1N,0,0.7229715,745 -20192,Cc1nn(-c2ccccc2)c2c1C(=O)N(c1ccccc1)C(=O)C(C)(C)C2,0,0.3495842,9379 -20197,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCCC2,0,0.2727235,14056 -20203,COc1cccc(-c2nc(N3CCN(c4ccccc4)CC3)c3ccccc3n2)c1O,0,0.6802758,1126 -20206,COC(=O)c1cc(Br)c(=O)n(CCN2CCCC2)c1,0,0.24084157,16432 -20216,CCN1C(=O)/C(=C\N2CCOCC2)SC1=S,0,0.26741436,14447 -20239,CC1(C)Cc2ccccc2-c2nnc(-c3ccco3)n21,0,0.3300052,10356 -20251,Cc1c(Nc2cc(N3CCCC(C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,0,0.41528362,6579 -20255,CCC(C)c1ccc(OCCn2cc(/C=N/NC(=O)CSc3nnc(C)s3)c3ccccc32)cc1,0,0.41488305,6587 -20259,O=C1C2C3C=CC([C@@H]2C(=O)N1C1CC1)[C@H]1C(=O)N(C2CC2)C(=O)C31,0,0.23793884,16679 -20272,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1C=CCCC1,0,0.39470118,7371 -20273,COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.54169965,3184 -20276,COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1,1,0.6628997,1301 -20278,COc1ccc(CC2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c(OC)c1,0,0.113099426,27280 -20279,O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCC1CCCO1,0,0.17551848,22257 -20293,COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O,0,0.6050339,2072 -20302,C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1,0,0.16011369,23619 -20312,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN(C)CC1OCCO1,0,0.26009122,15004 -20336,Cc1nnc(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)s1,0,0.7052586,890 -20352,O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1,0,0.17390946,22387 -20368,CCCCN1C(=O)C(NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,0,0.13971888,25415 -20369,CCOC(=O)C1=C(O)C(Nc2nc3ccccc3s2)(C(F)(F)F)N=C1C,0,0.2953386,12420 -20372,COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1,0,0.30498224,11839 -20382,CC1(C)Cc2nc3sc4c(SCC(=O)NC(c5ccccc5)c5ccccc5)ncnc4c3cc2CO1,0,0.50503296,3986 -20386,O=C(CCNC(=O)c1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.09953372,28026 -20393,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)/C=C/c1ccccc1,0,0.43256485,6008 -20428,Cc1cc(/C=C2\C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)c(C)n1Cc1ccccc1,0,0.40618604,6919 -20434,CCOC(=O)C1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC1c1ccccc1,0,0.19760276,20223 -20468,O=C1N[C@@H](Cc2ccccc2)C(=O)N1CCN1CCOCC1,0,0.22265753,17959 -20470,C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2ccccc2c1,0,0.28649983,13057 -20472,Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1,0,0.31380346,11323 -20473,COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccccc2)cc1OC,0,0.3596097,8918 -20478,N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1,0,0.19877915,20123 -20481,CC(C)C(=O)Nc1nnc(CCN2CCOCC2)s1,0,0.17926532,21930 -20491,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCC(C)CC2)n1,0,0.60190743,2115 -20492,CCN(CC)c1nc2ccccc2nc1-n1nc(C)cc1C,0,0.69887316,945 -20493,Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCC2)n1,0,0.60190743,2116 -20499,Cc1nn2c(N3CCN(C4CCCC4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,0,0.5275432,3469 -20507,O=C1C(=Nc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21,1,0.8432118,152 -20510,CCn1c(O)c(C=NC2CCCC2)sc1=S,0,0.15299505,24279 -20523,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.30290136,11962 -20532,CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)C2(O)C(F)(F)F,0,0.19360802,20607 -20539,O=C(Nc1ccc(Cl)cc1)NC1CCCCC1Cc1ccco1,0,0.2930364,12561 -20573,Cc1cc(C)c2c3c(sc2n1)C(=O)N(Cc1ccccc1)CC(=O)N3,0,0.40532163,6957 -20576,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.24973041,15762 -20577,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCC1CCCO1,0,0.1467423,24836 -20581,COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1ccccc1,0,0.42151386,6355 -20584,COc1ccc2c(c1)c(=O)oc1cc3occ(C(C)(C)C)c3cc12,0,0.8317611,182 -20586,CC(C)C(CCN1C(=O)c2ccccc2C1=O)c1ccco1,0,0.16359378,23281 -20594,Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2ccccc12,0,0.56629604,2732 -20639,S=c1[nH]nc(-c2cc(-c3ccco3)[nH]n2)n1-c1cccc2ccccc12,0,0.4342952,5962 -20641,O=c1[nH]nc(Cc2ccc3ccccc3n2)c2ccccc12,0,0.48061043,4643 -20646,CCOC(=O)c1sc(C)c(C(=O)NC2CCCCC2)c1N,0,0.34827584,9442 -20652,CC(C)Sc1nc(N2CCOCC2)c2c3c(sc2n1)COC(C)(C)C3,0,0.48885253,4432 -20662,O=c1[nH]c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2o1,0,0.3149077,11251 -20673,CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)C1N(O)C(=O)NC1CCCCC1,0,0.18045893,21809 -20677,O=C(NC(C(=O)N/N=C/c1c2ccccc2cc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,1,0.7190693,780 -20678,O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.6809449,1125 -20684,O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1,0,0.22827576,17490 -20689,CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1,0,0.4720126,4876 -20695,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O,0,0.3652693,8634 -20697,O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21,0,0.387914,7663 -20700,c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,0,0.12962854,26152 -20710,OC1C2(Cc3ccccc3)CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.26899108,14316 -20751,CN1C(=S)SC(N(O)C(=O)Nc2cccc3ccccc23)C1(C)C,0,0.39859107,7219 -20753,CCN1C(=O)N(c2cccc3ccccc23)C(C)=CC1(C)C,0,0.3705955,8378 -20756,O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,0,0.32751486,10519 -20761,Cc1sc2c(=O)n3c(nc2c1C(=O)NC1CCCCC1)CCCCC3,0,0.43506652,5945 -20771,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc2ccccc2c1,0,0.34221035,9720 -20809,O=C(c1ccccc1)c1nc2ccccc2n(CCCn2c(=O)c(C(=O)c3ccccc3)nc3ccccc32)c1=O,0,0.50327367,4024 -20811,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)o1,0,0.31114104,11471 -20818,CSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3,1,0.4451971,5648 -20831,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1,0,0.5446788,3115 -20839,CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)C(F)(F)F,0,0.25046593,15705 -20847,O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21,0,0.30301872,11959 -20893,OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1,0,0.2854671,13125 -20898,CC1(C)N=C(c2cccs2)C(C)(C)N1O,0,0.11304293,27282 -20905,S=c1nn[nH]n1C12CC3CC(CC(C3)C1)C2,0,0.2716887,14117 -20915,O=C(N/N=C/c1ccco1)c1cc(-c2cccc3ccccc23)n[nH]1,0,0.8048846,262 -20918,N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1/N=C/N1CCOCC1,0,0.4539862,5399 -20948,O=S1(=O)C=C(Oc2ccc3ccccc3c2)c2ccccc21,0,0.5729854,2612 -20951,CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC,0,0.5384775,3251 -20965,COc1c(N2CCN(C(=S)NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.08972385,28475 -20974,Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1,0,0.38399905,7818 -20977,CCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O,0,0.35857686,8975 -20982,O=S(=O)(c1ccc(-c2csc(=Nc3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1,0,0.40989286,6774 -20983,COc1ccccc1CCN1C(=S)NC(C)(C)CC1(C)O,0,0.22382972,17855 -20985,[O-][n+]1onc2c3cc(-c4ccccc4)nnc3ccc21,0,0.190002,20954 -20987,Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2C=Nc2ccc(Cl)cc2)cc1,0,0.71730417,792 -20992,O=C(Cc1ccccc1)Nc1nc(=O)c2ccccc2s1,0,0.29469118,12458 -21004,Cn1c(SCC(=O)NC2CC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.16300438,23335 -21005,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.18375537,21525 -21014,c1ccc2cc(Sc3ncnc4c3oc3ccccc34)ccc2c1,0,0.643664,1518 -21015,C=CCn1c(O)c(C=Nc2ccc(Cc3ccncc3)cc2)c(=O)[nH]c1=S,0,0.13165382,26021 -21020,CCn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3,0,0.41584325,6561 -21026,O=c1nc2n(c3sc4c(c13)CCCC4)C(CBr)CS2,0,0.38183156,7907 -21027,CC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2,0,0.080326855,28816 -21050,CC1(C)C2(C#N)C(N)=NC3(OCCO3)C12C#N,0,0.24011396,16488 -21051,N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)c1ccc(F)cc1,0,0.14149766,25244 -21054,O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCC3,0,0.8147755,227 -21055,c1ccc(-c2cnnc(N3CCOCC3)n2)cc1,0,0.24877599,15837 -21083,O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,0,0.5912937,2279 -21094,O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc2ccccc12,0,0.12158793,26721 -21096,CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1,1,0.43646875,5894 -21121,Cc1cc(NC2CCCCC2)nc(-c2ccccc2O)n1,0,0.50769395,3917 -21128,COc1ccc(C(=O)c2ccccc2)c2c(O)ccc(C(=O)c3ccccc3)c12,0,0.6439233,1513 -21131,O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2C=CC=NN21,0,0.21060403,19062 -21132,O=C1CC(Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1,0,0.4567091,5314 -21135,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1,0,0.09852132,28079 -21138,COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC,0,0.6287704,1720 -21157,O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1C(c1ccccc1)c1ccccc1)CCCC4,0,0.4423003,5732 -21159,O=C(CC(Cc1ccccc1)c1ccco1)NC1CCCCC1,0,0.1827717,21608 -21161,C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1,0,0.28795284,12939 -21162,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCc1cccnc1,0,0.14919022,24622 -21165,Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCOC2)c(=O)c2ccccc12,0,0.16598137,23078 -21169,Cc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0,0.08530455,28644 -21174,Cn1c(-c2c(N)n(CCCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21,1,0.92089486,40 -21175,Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O,0,0.2536642,15476 -21180,CC1(C)Cc2nc3oc4c(N5CCOCC5)ncnc4c3cc2CO1,0,0.5051459,3983 -21182,CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1,0,0.2163505,18521 -21189,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,0,0.11879737,26906 -21193,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C4CCCCC4)CC3)c12,0,0.30707818,11710 -21199,Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccs3)nc21,0,0.33243507,10240 -21210,COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(=S)N1c1ccc(F)cc1,0,0.5474733,3060 -21211,Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1,0,0.36712945,8549 -21217,O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)CCn2c1nc1ccccc12,0,0.5686618,2690 -21221,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3ccncc3)ccc2O1,0,0.089151785,28499 -21224,COCCOC(=O)c1c(C)nc(SCC(=O)Nc2cccc3ccccc23)c(C#N)c1-c1ccco1,0,0.5401576,3209 -21230,Cc1nnc(SCC(=O)Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)s1,0,0.28755507,12969 -21243,CCCCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)NC1=S,0,0.39793664,7250 -21258,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@@H]2C1,0,0.1337662,25856 -21259,c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1,0,0.4205564,6386 -21261,CN1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1,0,0.083841406,28696 -21270,c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)cc1,0,0.6325556,1672 -21287,COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccco4)nc3oc2c1,0,0.337224,9971 -21291,Cc1ccc(-n2c(O)c(C=Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C,0,0.40758818,6878 -21296,COc1cc2c(cc1OC)-c1cc(OCc3ccccc3Cl)nc(=O)n1CC2,0,0.4835664,4557 -21300,Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)C3CCCCC3)ccc21,0,0.2546631,15409 -21302,O=C(NCc1ccccc1)[C@@H]1CSC2c3ccccc3C(=O)N21,0,0.11454019,27194 -21304,Cc1nc2nc(NCc3cccs3)nn2c(C)c1Cl,0,0.40518185,6961 -21310,CCn1c(C)cc2c(c1=O)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2,0,0.3839488,7821 -21316,Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1,1,0.96010333,14 -21342,O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1,0,0.41153723,6726 -21344,CCOC(=O)c1c(NC(=O)c2ccco2)n(C2CCCCC2)c2nc3ccccc3nc12,0,0.8362761,168 -21354,O=[N+]([O-])c1ccc(NCCNc2ccc(Cl)nn2)cc1,0,0.32673597,10554 -21357,Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1,1,0.9157205,42 -21380,Cc1nc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs1,0,0.20857218,19241 -21382,Cn1c(-c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21,1,0.9354532,32 -21399,Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)o1,0,0.19331677,20639 -21400,CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1ccco1,0,0.28770325,12956 -21401,COc1ccc(CCn2c(O)c(C=NCCN3CCCCC3)c(=O)[nH]c2=O)cc1OC,0,0.10008422,27996 -21403,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,1,0.95299274,16 -21407,CN1C(=S)SC(N(O)C=C2C=CC(=O)C=C2)C1(C)C,0,0.6144177,1932 -21420,COCCN1CCn2c(nc3cc(NC(=O)c4cccs4)ccc32)C1,0,0.21385278,18751 -21427,O=CNCCCc1nc2ccccc2n1Cc1cccc2ccccc12,0,0.5451428,3105 -21428,c1ccc(CCn2c(C3CC3)nc3ccccc32)cc1,0,0.29456052,12470 -21434,CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccco3)C(=N)N12,0,0.32689777,10548 -21453,COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12,0,0.23591433,16845 -21455,COc1ccc(NC(=O)c2ccccc2NC(=O)NC2CCCCC2)cc1,0,0.2559069,15321 -21463,Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2ccc3c(c2)OCCO3)n1,0,0.4582181,5275 -21480,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.39771557,7260 -21482,O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.10502044,27751 -21483,C(#CCN1CCOCC1)COCCCOC(c1ccccc1)c1ccccc1,0,0.25109246,15665 -21484,C(#CCN1CCOCC1)COCCOC(c1ccccc1)c1ccccc1,0,0.18631513,21281 -21491,COc1cc(CN2C(=O)C(NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc(OC)c1,0,0.18602431,21311 -21494,O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NC1CCN(Cc2ccccc2)CC1,0,0.17851642,22001 -21502,Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1C1CCCC1,0,0.3111363,11472 -21506,Cc1occc1-c1nnc(SCC(=O)Nc2nc3ccccc3s2)o1,0,0.35472912,9161 -21537,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,0,0.28587526,13097 -21538,O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.21157004,18963 -21543,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2,0,0.33668673,10016 -21546,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.16594495,23081 -21570,NC(=O)C1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.16541688,23132 -21587,O=C1OC2(CCCCC2)OC(=O)C1=CNc1nc2ccccc2s1,0,0.69838434,950 -21604,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)c1ccccc1,0,0.3648808,8654 -21614,CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1,0,0.31489408,11254 -21622,COc1cc(-c2noc(CCCC(=O)NCc3ccccc3)n2)cc(OC)c1OC,0,0.21225621,18906 -21623,CCC(=NCCc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.19599262,20375 -21657,Cc1c(O)c(CN2CCCCC2)cc2c1oc(=O)c1ccccc12,0,0.5931613,2244 -21660,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc2ccccc2c1,0,0.46831238,4979 -21663,CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12,0,0.31623235,11180 -21664,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCn4ccnc4)C3c3cccnc3)ccc2O1,0,0.08910907,28502 -21665,CN(C(=S)NC1=CCS(=O)(=O)C1)C1CCCCC1,0,0.35705036,9044 -21684,COCCn1c(C)cc2c(c1=O)C(c1ccco1)C(C#N)=C(N)O2,0,0.36985895,8409 -21688,Cc1cc2c(c(=O)n1CCc1ccccc1)C(c1ccco1)C(C#N)=C(N)O2,0,0.5186679,3679 -21689,Cc1cccc(NC(=O)Nc2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c1,0,0.3431814,9664 -21690,Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1,0,0.2755462,13847 -21691,C=CCN1CC(c2nc3ccccc3n2Cc2cccc3ccccc23)CC1=O,0,0.5925229,2255 -21696,COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC,0,0.23455153,16965 -21698,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccco1,0,0.2610297,14942 -21701,CCOC(=O)c1c(N)n(C2CC(C)(C)NC(C)(C)C2)c2nc3ccccc3nc12,0,0.68601525,1082 -21712,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCC2)cc1,0,0.22224374,18003 -21716,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1,0,0.13866,25501 -21720,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCC1CCCCC1)N2,0,0.27108568,14164 -21721,COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1,0,0.15141667,24420 -21738,c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1,0,0.26764223,14428 -21739,Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1,0,0.6821431,1114 -21741,Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccccc1)C3,0,0.62476057,1770 -21746,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccnc1,0,0.22551621,17710 -21759,O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCCCC1,0,0.3209977,10889 -21770,O=C(NCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1,0,0.26831725,14366 -21783,Cc1ccc(S(=O)(=O)NCCC2(C(C)C)CCOC(C)(C)C2)cc1,0,0.13004188,26128 -21786,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1,0,0.39182338,7481 -21787,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1,0,0.3992803,7190 -21788,O=C1CCC(=O)N1c1nc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.40813377,6850 -21791,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1,0,0.59390604,2230 -21799,N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1,0,0.63882774,1581 -21801,Cc1cc2c(c(=O)o1)C(C1C=CCCC1)C(C#N)=C(N)O2,0,0.425524,6214 -21815,Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccc2)cc1,0,0.2950511,12435 -21826,CC1(C)N(OCc2ccccc2)C(=O)C(=O)N(OCc2ccccc2)C1(C)C,0,0.28980574,12781 -21827,CCOC(=O)c1c(N2CCCCC2)c2ccccc2[nH]c1=O,0,0.23631191,16813 -21838,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2ncccc2c1,0,0.5389041,3245 -21842,Cc1c(NC(=O)C(C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C,0,0.2529188,15520 -21844,Cc1ccc(C(=O)Nc2nc3ccccc3n3nnnc23)cc1,0,0.5207038,3629 -21854,O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3,0,0.63993114,1564 -21861,Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1,0,0.860557,113 -21866,CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1,0,0.23066482,17279 -21867,C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cnccn1,0,0.15626702,23968 -21869,Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1,1,0.8524702,133 -21885,O=C(CSC(=S)N1CCCCC1)N1N=CCC1c1ccccc1,0,0.1066093,27658 -21886,O=C(CSC(=S)N1CCOCC1)N1N=CCC1c1ccccc1,0,0.062216286,29260 -21892,CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2,0,0.39843988,7228 -21907,c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1,0,0.65489554,1379 -21914,CCOC(=O)C1CCN(C(=O)C(=O)N2CCC(C(=O)OCC)CC2)CC1,0,0.30669132,11736 -21927,CN1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.18399121,21505 -21929,C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1,0,0.36828122,8496 -21942,CC(C)Cn1c(N)c(C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O,0,0.20026632,19984 -21952,O=C(OCCN1CCCC1=O)c1cncc(Br)c1,0,0.18581568,21328 -21958,CCCc1cc(=O)[nH]c(SCCOC(=O)c2ccccc2)n1,0,0.103724286,27814 -21963,Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)no1,0,0.081468426,28768 -21973,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccncc4)ccc1c23,0,0.51118964,3836 -21977,C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccccc3)c2c1=O,0,0.5058205,3966 -21991,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1,0,0.23648529,16804 -21992,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.12656276,26361 -22005,COc1ccc(CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1,0,0.21427591,18710 -22008,O=c1c2ccccc2nc2c3ccccc3c(NCc3ccco3)nn12,0,0.43919227,5826 -22010,COc1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1,0,0.6194303,1858 -22014,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1,0,0.2862426,13078 -22018,O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2,0,0.20140383,19888 -22028,c1cncc(CNc2ccc3c(c2)OCO3)c1,0,0.22844131,17484 -22040,O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1,0,0.26690266,14495 -22042,c1ccc(C(c2ccccc2)N2CCN(c3ccc4ccccc4n3)CC2)cc1,0,0.3820744,7896 -22053,Cn1c(-c2sc3ccccc3c2Cl)n[nH]c1=S,0,0.53356487,3328 -22069,CC1CCCCC1NC(=O)COn1nnc2ccc(Cl)cc21,0,0.22393394,17844 -22076,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1cccc2ccccc12,0,0.12152829,26726 -22079,Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(C)n1Cc1cccs1,0,0.4929339,4298 -22094,Cc1nc2ccc(NC(=O)Cc3ccsc3)cc2s1,0,0.18597968,21315 -22123,Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1C(F)(F)F,0,0.14251424,25176 -22132,CC12COC3(C(=O)Nc4nccs4)CC1CCC32C,0,0.40276223,7055 -22135,O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1,0,0.3645191,8673 -22139,O=S(=O)(c1ccc(Cl)nc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.26808956,14387 -22145,O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1ccc2c(c1)OCO2,0,0.09669953,28170 -22146,Cc1cc(C)n2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2n1,0,0.18461737,21442 -22148,O=C(CC1CCCC1)Nc1ccc2c(c1)CCC2,0,0.32870984,10439 -22156,O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CC1,0,0.62316966,1798 -22163,Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccccc1,0,0.34758207,9475 -22165,O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10593982,27700 -22167,Cc1cc(C)n2nc(C(=O)Nc3nnc(C4CC4)s3)nc2n1,0,0.25713214,15236 -22171,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC2CCCCC2)n1,0,0.11686897,27027 -22177,O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.32285693,10787 -22181,CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1,0,0.27092,14171 -22182,O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.14626242,24868 -22183,CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1,0,0.4003136,7148 -22188,CCN1CCc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2C1,0,0.50200987,4053 -22191,COc1ccccc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.2720988,14096 -22192,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)N1Cc1ccccc1,0,0.4303891,6066 -22198,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NCc1ccco1,0,0.17953259,21904 -22199,O=C(Nc1ccc(N2CCOCC2)cc1)c1cn2ccccc2n1,0,0.25490826,15388 -22200,Cc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)o1,0,0.40768936,6870 -22202,O=C(Nc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.43773544,5855 -22204,Cc1cc2nnc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc12,0,0.22099592,18122 -22209,CC(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1,0,0.061931025,29272 -22216,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCC1=CCCCC1,0,0.1454521,24939 -22220,Cc1cc(NC(=O)C2CCCCC2)n(-c2nc3ccccc3[nH]2)n1,0,0.49660066,4183 -22223,O=S(=O)(c1ccc(N2CCCC2)nc1)N1CCOCC1,0,0.1535211,24247 -22225,CC(NCC(O)COCc1cccs1)C1CC2CCC1C2,0,0.21482186,18656 -22234,O=C(NC1CCCc2ccccc21)c1ccc(=O)[nH]c1,0,0.30337423,11939 -22245,O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1,0,0.62316966,1799 -22248,COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1,0,0.74297416,607 -22249,O=C(CC1CC2CCC1C2)OCC(=O)c1c[nH]c2ccccc12,0,0.17110927,22643 -22251,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1,0,0.4082465,6846 -22252,Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1,0,0.40966538,6787 -22255,O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1,0,0.14177065,25227 -22256,CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1,0,0.5187812,3677 -22257,Cc1cc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1,0,0.0604825,29305 -22258,COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1,0,0.53544503,3306 -22260,Cc1cc(C(=O)OCC(=O)N2CCCC2)c2ccccc2n1,0,0.18684517,21241 -22263,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccco1,0,0.15737574,23860 -22264,CC(C)CN1C(=O)C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.12746434,26299 -22271,OC1(c2ccc(OC(F)F)cc2)CSC(=Nc2cccnc2)N1C1CC1,0,0.425913,6197 -22279,O=C1CN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c2ccccc2N1,0,0.1780814,22033 -22289,O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21463038,18672 -22297,c1ccc2c(-c3nn4nnnc4c4ccccc34)cccc2c1,0,0.5982438,2169 -22308,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C3CC3)nc21,0,0.22251743,17974 -22310,Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1CC1CCCO1,0,0.25497484,15383 -22311,CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1,0,0.41852784,6450 -22314,O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCCC1,0,0.17127399,22624 -22320,C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3cccs3)c2c1=O,0,0.28389025,13244 -22325,Cn1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1,0,0.121496215,26728 -22332,N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2,0,0.36886618,8464 -22338,CC1CC(C)CN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)C1,0,0.28359038,13274 -22341,CCCN(CC1CC1)C(=O)COC(=O)c1[nH]c(C)c(C(=O)OCC)c1C,0,0.20236279,19785 -22346,O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2o1,0,0.18794048,21127 -22348,O=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1,0,0.1583742,23771 -22361,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2ncn[nH]2)nc1C,0,0.17979282,21872 -22364,CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)c1C,0,0.44233206,5730 -22365,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1,0,0.44830108,5557 -22372,COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1,0,0.3247033,10669 -22373,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1,0,0.21624547,18529 -22374,O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.1397504,25413 -22383,CN1/C(=C\C(=O)c2oc3ccccc3c2N)C(C)(C)c2ccccc21,0,0.61549413,1916 -22387,O=C(CCCN1C(=O)c2ccccc2C1=O)NC1CCCCCC1,0,0.13438255,25811 -22389,O=S(=O)(c1ccc(OCC(O)CN2CCCC2)cc1)N1CCOCC1,0,0.13702282,25610 -22397,Cc1sc2nc(CN3CCCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,0,0.4185199,6452 -22398,O=C(CCn1ccc2ccccc21)NC1CCCc2ccccc21,0,0.29126844,12686 -22399,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc[n+]([O-])c1,0,0.3231472,10773 -22405,O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,0,0.07173721,29057 -22410,O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl,0,0.11382343,27241 -22420,O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.22118501,18110 -22421,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2,0,0.41446763,6605 -22425,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1,0,0.17610279,22202 -22426,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11043749,27446 -22427,COc1cc(C(=O)N[C@H](C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC,0,0.16170233,23456 -22435,O=S(=O)(c1ccc(OCC(O)CN2CCCCC2)cc1)N1CCOCC1,0,0.13675863,25631 -22437,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCOCC3)cc2)n(C)c1=O,0,0.07453915,28995 -22439,c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2,0,0.4786437,4696 -22442,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCOCC2)n(C)c1=O,0,0.09612342,28201 -22451,Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1,0,0.269681,14268 -22453,O=C(Nc1nc(COc2ccccc2)cs1)C12CC3CC(CC(C3)C1)C2,0,0.2697142,14262 -22455,O=c1c2c3n(c(=S)nc2[nH]n1-c1ccccc1)CCCCC3,0,0.3833341,7849 -22457,CCN1CCc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2C1,0,0.5005982,4091 -22473,Cc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)n1,0,0.32296696,10783 -22479,CCCCn1c(SCC2CCCO2)nc2cc(S(N)(=O)=O)ccc21,0,0.26275474,14793 -22483,Cc1ccnc2nc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)nn12,0,0.4583946,5272 -22496,c1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1,0,0.6170594,1897 -22506,COc1cccc(N2CCN(CC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1,0,0.21778433,18402 -22507,Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)n1,0,0.18162265,21701 -22508,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccccc1,0,0.24154125,16371 -22509,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2C)no1,0,0.06693033,29161 -22512,c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1,0,0.18856181,21065 -22514,CC[n+]1c(P(=O)([O-])c2ccccc2)[nH]c2ccccc21,0,0.53031564,3408 -22518,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1ccco1,0,0.17343287,22426 -22534,CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15266852,24303 -22536,Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1,0,0.16346495,23293 -22537,Nc1nc(C2CCCCC2)cs1,0,0.3004465,12119 -22543,N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)CC(c1ccccc1)O3,0,0.7214725,758 -22555,CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C2CCCC2)cc1,0,0.1680673,22898 -22564,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12,0,0.37378106,8249 -22576,Cc1c(NC(=O)c2ccc3ncccc3c2)c(=O)n(-c2ccccc2)n1C,0,0.39156082,7493 -22585,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)Cc1ccccc1,0,0.4207579,6379 -22593,CCOP(=O)(C(NC(=O)c1ccccc1Cl)=C(Cl)Cl)c1ccccc1,0,0.33312884,10203 -22597,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)no1,0,0.102359265,27893 -22615,CCC1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O,0,0.204389,19599 -22616,O=C(NC1CCCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.18167858,21697 -22618,CC1CCN(C(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)CC1,0,0.18935467,20998 -22619,CCSc1nnc(-c2cccnc2)n1Cc1ccco1,0,0.13351734,25884 -22622,CN(C(=O)CSc1nc(-c2ccccc2)cn1N)C(c1ccccc1)c1ccccc1,0,0.2617755,14881 -22623,NC(=O)C1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.20661928,19399 -22624,O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1,0,0.556867,2895 -22629,CN1CCC(N(C)C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,0,0.23743965,16719 -22631,O=C(Nc1ccccc1C(=O)NCc1ccco1)Nc1cccc2ccccc12,0,0.35680708,9054 -22636,CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1,0,0.15135632,24423 -22641,CC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C,0,0.23525035,16904 -22645,O=c1[nH]c2ccccc2nc1N1CCOCC1,0,0.24395059,16195 -22653,O=C(Nc1nnc(C2CC2)s1)c1ccccn1,0,0.3016243,12052 -22659,CC1CCCC2(C1)NC(=S)c1c(sc3c1CCCC3)N2,0,0.38970697,7571 -22661,CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2s1,0,0.3200454,10952 -22665,O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2,0,0.3762277,8136 -22672,S=c1[nH]nc(CSc2nc3ccccc3s2)n1Cc1ccccc1,0,0.21641272,18511 -22674,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.101071835,27949 -22676,COc1ccccc1CNC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1,0,0.39824563,7233 -22679,O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1,0,0.46530688,5060 -22698,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1C1CC1,0,0.16652021,23040 -22714,Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12,0,0.5211592,3614 -22722,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc2ccccc2o1,0,0.28580704,13103 -22723,O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)NC1CCCCC1,0,0.2897403,12792 -22724,O=C(CSc1nnc(Cc2cccs2)n1CCc1ccccc1)N1CCCc2ccccc21,0,0.13583669,25696 -22742,Cc1cc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)no1,0,0.035283405,29529 -22745,O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O,0,0.3985436,7222 -22757,COc1ccc(OCCSc2ncn[nH]2)cc1,0,0.16123772,23505 -22759,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C1CCCCC1,0,0.12463947,26510 -22762,Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(Nc3ccccc3)s2)cc1,0,0.49468365,4245 -22776,O=C(Nc1nnc(C2CC2)s1)c1ccncc1,0,0.28297976,13323 -22781,CCn1c2ccccc2c2cc(NC(=S)N3CCOCC3)ccc21,0,0.38873324,7626 -22791,Cc1cc(=O)oc2cc(OCC(=O)NCc3ccncc3)ccc12,0,0.25493202,15386 -22815,Cc1ccc(C(=O)Cn2ncsc2=N)cc1,0,0.37218907,8309 -22816,O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1,0,0.27686128,13755 -22817,COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1,0,0.26789546,14404 -22827,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CC34CC5CC(CC(Br)(C5)C3)C4)cc2)c1C,0,0.20689926,19358 -22828,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)cc2)cc1,0,0.43333113,5994 -22829,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC,0,0.1605824,23576 -22846,O=C(N/N=C/C1CCCCC1)c1ccccn1,0,0.4311674,6043 -22847,O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(-c2ccccc2)cc1,0,0.6054984,2065 -22849,CC1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1,0,0.27931136,13560 -22860,Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)c5ccccc5)CC4)c23)cc1,0,0.69512177,981 -22862,CCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C,0,0.60031205,2143 -22865,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0,0.31028095,11521 -22868,COc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.30353072,11929 -22888,CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21,0,0.55093133,2997 -22893,O=CNn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccco4)c32)c1=O,0,0.8180704,218 -22906,O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12,0,0.706254,882 -22919,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCc2ccccc2C1,0,0.21042007,19081 -22921,COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1,0,0.10877547,27537 -22930,c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1,0,0.30782157,11663 -22934,N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2,0,0.6917578,1012 -22944,O=C(COC(=O)c1cc[n+]([O-])cc1)NCC12CC3CC(CC(C3)C1)C2,0,0.16593406,23082 -22948,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C)on2)cc1,0,0.14857775,24674 -22951,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1,0,0.26474777,14641 -22956,CC(OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)NCc1ccc2c(c1)OCO2,0,0.32651535,10569 -22958,CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.16684377,23014 -22962,COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1,0,0.19492023,20481 -22963,O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2073265,19329 -22998,NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1,0,0.28021014,13500 -23003,O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.26199114,14861 -23004,O=P(CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.29722857,12307 -23008,O=C1NC(c2ccncc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1,0,0.1917109,20791 -23016,O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.3471431,9492 -23020,O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1ccc2ccccc2c1,0,0.49860212,4135 -23022,c1ccc(C2=NNC(=NC3CC3)SC2)cc1,0,0.41655368,6543 -23024,Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.40069103,7127 -23032,O=C(NCCN1CCOCC1)c1ccc2ccccc2n1,0,0.31722122,11125 -23040,Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3,0,0.37635398,8131 -23043,Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C,1,0.7661309,456 -23044,CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1OCC,0,0.20150256,19875 -23050,O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc2c(c1)OCO2,0,0.07511791,28978 -23061,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O,0,0.25372154,15471 -23062,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC(C)C3CC4CCC3C4)nc2c1,0,0.21371065,18760 -23063,O=C(OC1CCCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.20325826,19694 -23070,Cc1sc2ncnc(NCC(c3ccco3)N3CCCC3)c2c1C,0,0.31089002,11486 -23083,Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1CC1CCCO1,0,0.26847258,14352 -23089,Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1,0,0.6895618,1040 -23100,CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccco1,0,0.19933851,20062 -23128,Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1,0,0.18163402,21698 -23131,Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1,0,0.08531049,28643 -23138,O=C(CSc1ncn[nH]1)NC12CC3CC(CC(C3)C1)C2,0,0.15057175,24496 -23148,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.20215392,19804 -23157,Nc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21,0,0.3443283,9612 -23159,O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1,0,0.19292301,20681 -23174,Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1,1,0.43661585,5888 -23179,CC1CCC(C(C)C)C(OC(=O)CSc2nnc(N)s2)C1,0,0.12106242,26755 -23187,N#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1,0,0.55222744,2976 -23190,O=C1Nc2ccccc2/C1=N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.8291923,185 -23192,O=C(Nc1ccc2c(c1)OCCO2)c1cccc2nc3ccccc3nc12,0,0.66817445,1249 -23201,O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.38509667,7772 -23202,CCn1c2ccccc2c2cc(/C=N/n3cn[nH]c3=S)ccc21,1,0.35965315,8914 -23205,O=P(c1ccccc1)(c1nc2ccccc2s1)N1CCOCC1,0,0.25959712,15044 -23213,Cn1c(=O)c2ncn(CC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2n(C)c1=O,0,0.29493818,12444 -23218,CCc1nnc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)s1,0,0.49381748,4273 -23219,Cc1cc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)no1,0,0.10893937,27527 -23238,C=CCn1c(SCC(=O)NCc2ccccc2)nnc1C1CCCCC1,0,0.13879846,25481 -23252,Cn1ccnc1SCC(=O)NC1CC1,0,0.15802132,23796 -23253,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1,0,0.19822589,20178 -23259,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C3CC3)c2C)n1,0,0.08319327,28714 -23266,O=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1,0,0.16505925,23169 -23268,O=C(COC(=O)c1ccncc1)NC(=O)C1CCCCC1,0,0.09149219,28405 -23272,Cc1cccn2c(=O)c(C=NCc3ccco3)c(Nc3ccc(SC(F)F)cc3)nc12,0,0.5871645,2346 -23273,Cc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1,1,0.3888358,7620 -23278,Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)no1,0,0.07760035,28905 -23279,CC(=O)Nc1ccc(Oc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)cc1,0,0.61331147,1950 -23285,O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(-n2cnnc2)ccc1Cl,0,0.4531696,5418 -23289,CC(OC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)Nc1ncc(Cl)cc1Cl,0,0.104167596,27795 -23294,CP(=O)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2,0,0.47603625,4765 -23298,CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)s1,0,0.080939665,28791 -23304,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1,0,0.46735162,5005 -23311,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCc2ccccc21,0,0.2241263,17833 -23313,O=C(CSc1ncn[nH]1)NCCC(c1ccccc1)c1ccccc1,0,0.13999535,25382 -23314,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1,0,0.15059307,24493 -23322,O=C(CSc1nnc(-c2ccccc2)o1)NCC1CCCCC1,0,0.16749622,22953 -23327,COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1,0,0.75756305,513 -23332,COc1ccc(C)cc1-n1nnnc1SCC1CCCO1,0,0.24713662,15964 -23334,O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccccc1,0,0.30332413,11941 -23338,O=C(CN1CCN(c2ccccn2)CC1)NC1CCCCC1,0,0.21549127,18603 -23342,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15637237,23957 -23345,COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.09795667,28108 -23348,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2N)c1,0,0.13433838,25816 -23356,CC1CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)CC(C)O1,0,0.14174446,25229 -23358,CCc1n[nH]c(=S)n1/N=C/c1ccc2c(c1)OCO2,0,0.084475756,28674 -23372,O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,0,0.099165894,28047 -23373,Cc1nc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2s1,0,0.35911712,8950 -23384,NC(=O)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC1CCCO1,0,0.2477481,15913 -23392,O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)NC1CCS(=O)(=O)C1,0,0.14778523,24735 -23401,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.31043458,11513 -23405,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCc2ccccc2C1,0,0.33257076,10231 -23406,O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.22379017,17862 -23407,CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc21,0,0.21231718,18899 -23410,CC(NC(=O)c1ccco1)C(=O)N1CCc2ccccc2C1,0,0.20859534,19238 -23414,COc1ccccc1-c1nnc(SCC(=O)c2ccc(C3CCCCC3)cc2)n1Cc1ccco1,0,0.3180478,11078 -23426,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(=O)oc2ccc3ccccc3c12,0,0.7258655,724 -23427,C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1,0,0.22431923,17813 -23434,CCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)o1)N(C)C,0,0.22203133,18024 -23439,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1C,0,0.13465689,25794 -23446,O=C(CSc1ncn[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.10815638,27578 -23450,O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(N2CCOCC2)cc1,0,0.17332035,22437 -23453,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCC1,0,0.10622014,27680 -23465,O=C(NC1CC1)c1cc(=O)c2ccccc2o1,0,0.14617416,24878 -23468,O=C(CSC1=NCCS1)NC1CCCC1,0,0.21708201,18460 -23474,N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2,1,0.5719282,2640 -23477,Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12,0,0.5476786,3053 -23478,Cc1cc2ccccn2c1C(=O)c1nc(N2CCOCC2)ncc1Cl,0,0.5844407,2389 -23479,O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1,0,0.5945721,2224 -23485,O=C(Nc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.65379286,1397 -23487,Cc1c(NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C,0,0.39988938,7168 -23494,CCCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.2992113,12205 -23499,Cc1c(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.10961953,27498 -23502,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.23011175,17334 -23504,CCOC(=O)Cc1csc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1,0,0.20709118,19346 -23517,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2N)c1C,0,0.18539545,21374 -23519,CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21,0,0.57515347,2568 -23527,O=C(Nc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.69560647,974 -23528,CC1CCCC(NC(=O)COC(=O)CC2CCCC2)C1C,0,0.18795857,21125 -23530,N#C/C(C(=O)Oc1ccccc1)=C1/Nc2ccccc2-c2ccccc21,0,0.5732553,2601 -23533,Cc1cc2cc(NC(=O)c3ccco3)ccc2[nH]1,0,0.41818112,6472 -23538,O=C(COc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1,0,0.47274572,4851 -23546,O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccccc1,0,0.14024499,25359 -23549,O=c1c(Cl)c(N2CCCCC2)cnn1-c1nc2ccccc2[nH]1,0,0.5591199,2842 -23555,O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1=COCCO1,0,0.28450105,13200 -23560,N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)c1nnc2n1CCCCC2,0,0.3275421,10516 -23563,Cc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1,0,0.24645898,16011 -23567,CCC(C)n1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.12307066,26629 -23569,Cc1nnc(SCC(=O)NCC2CCCCC2)n(N)c1=O,0,0.152753,24296 -23573,Cc1ccc(N=Cc2cc(C)n(C3CCCC3)c2C)cc1,0,0.38608116,7732 -23574,Cc1c(N=Cc2c(O)n(C)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.49422234,4257 -23580,O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl,0,0.7955267,303 -23594,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc2c(c1)OCO2,0,0.19663304,20300 -23598,CC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC3CCCc4ccccc43)cc2[N+](=O)[O-])C1,0,0.17802472,22037 -23602,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1,0,0.12288281,26643 -23604,CCCn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)n[nH]c1=O,0,0.20471917,19577 -23605,COc1ccc2c(CC(=O)OCC(=O)NC(=O)c3cccn3C)coc2c1,0,0.1929882,20673 -23612,O=C(NCc1cn2ccccc2n1)c1ccc2c(c1)OCO2,0,0.21990885,18205 -23624,Cc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2,0,0.45987055,5227 -23626,O=C(N/N=C/c1ccncc1)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.3254928,10618 -23635,Nc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1,0,0.18422268,21480 -23636,Cc1ccc(N2C(=O)N(CC(=O)NC(c3ccccc3)c3ccccc3)C(=O)C2C)cc1,0,0.15610185,23985 -23642,O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.11172598,27375 -23647,Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1,0,0.16036558,23593 -23653,O=C(COc1cccc2ccccc12)Nc1nc2ccccc2[nH]1,0,0.51696676,3709 -23655,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.26164916,14896 -23669,Nc1nnc(SCC(=O)c2ccco2)s1,0,0.14602685,24895 -23673,Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)c1,0,0.3171323,11128 -23679,Cc1noc(C)c1CSc1nnc2ccccn12,0,0.21849011,18347 -23683,O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1,0,0.19499327,20472 -23685,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.29288882,12572 -23690,Nc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1,0,0.17052664,22685 -23703,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.3253364,10631 -23707,O=C(COC(=O)c1cccc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.22683935,17616 -23708,O=C(NNC(=O)c1ccncc1)c1ccncc1,0,0.20481995,19559 -23711,Cc1ccc2c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)coc2c1,0,0.47753224,4729 -23717,Cc1nc(NC2CCCC2)sc1C(=O)N(C)C,0,0.25245506,15557 -23718,CN(c1ccc(S(=O)(=O)N2CCOCC2)cn1)C1CCCCC1,0,0.18139228,21725 -23723,CC1(C2CC2)NC(=O)NC1=O,0,0.17243297,22507 -23725,O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCO2,0,0.20619231,19428 -23737,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1,0,0.3847326,7788 -23743,CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,0,0.22436287,17808 -23744,O=C(COC(=O)CC12CC3CC(CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1,0,0.17217298,22538 -23745,O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1ccco1,0,0.46114552,5192 -23751,O=C(CCC(=O)c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.061182156,29293 -23755,CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCOCC1)c(O)c1ccccc12,0,0.5740233,2587 -23756,CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1,0,0.7210562,761 -23758,O=C(Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,0,0.1541613,24174 -23769,CC1Cc2ccccc2N1C(=O)Cn1c(=O)cc(O)c2ccccc21,0,0.20042923,19963 -23774,CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1,0,0.47603756,4764 -23776,O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCCC1,0,0.27713114,13730 -23792,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl,0,0.1319059,26001 -23793,O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1,0,0.35928467,8942 -23796,Cc1cc(NC(=O)COC(=O)c2cccc(OCc3ccccc3)c2)no1,0,0.062337555,29255 -23800,CN(CC(=O)Nc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.2381886,16658 -23803,Cc1nn2c(=O)cc(COC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2s1,0,0.1607112,23566 -23807,CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.20362018,19658 -23809,Cc1cnc(C(=O)Nc2nnc(C3CC3)s2)cn1,0,0.31046236,11511 -23815,O=c1c2ccccc2c(C=NCCc2ccccc2)c(O)n1Cc1ccccc1,0,0.52521735,3523 -23817,O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.17517391,22278 -23822,Cc1c(NC(=O)C(C)NCC2CCCO2)c(=O)n(-c2ccccc2)n1C,0,0.096636795,28174 -23827,CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OCC(=O)N1CCOCC1,0,0.093402445,28317 -23828,c1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1,0,0.4093246,6807 -23829,Cc1noc(C)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1,0,0.18043856,21811 -23832,O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1,0,0.42208412,6339 -23837,Cn1cnnc1SCC(=O)NCCC(c1ccccc1)c1ccccc1,0,0.09378471,28305 -23858,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1C,0,0.4120223,6707 -23861,CCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1,0,0.23140047,17214 -23864,CC1Cc2ccccc2N1C(=O)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.27826935,13632 -23876,CCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O,0,0.34511045,9575 -23881,CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C,0,0.40822184,6847 -23882,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2N)c1,0,0.13433838,25817 -23886,COc1ccc(-c2oc(NC(=O)CSc3ncn[nH]3)c(C#N)c2-c2ccc(OC)cc2)cc1,1,0.5130804,3797 -23897,Clc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cn1,0,0.20161021,19862 -23898,O=C(c1ccc(C(=O)N2CCCc3ccccc32)s1)N1CCCc2ccccc21,0,0.43714035,5876 -23901,CCN(CC(=O)NC(=O)NC1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1,0,0.26163894,14898 -23906,NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1,0,0.3764962,8120 -23936,Cc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)no1,0,0.17441894,22341 -23939,CC1=C(C(=O)c2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1,0,0.81314695,237 -23941,Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.08928279,28492 -23942,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21,0,0.27655333,13772 -23962,CCS(=O)(=O)c1ccc2oc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2c1,0,0.22983453,17359 -23963,C=CCn1c(Sc2ccc(S(=O)(=O)NCCCN(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1,0,0.22315238,17922 -23964,O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1,0,0.2610023,14947 -23966,O=C(OCc1ccc(COC(=O)c2ccccn2)cc1)c1ccccn1,0,0.26257062,14811 -23967,Cc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O,0,0.56759757,2705 -23979,COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C,0,0.31305227,11358 -23981,Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1,0,0.46863192,4972 -23991,O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.3532269,9233 -23998,Cc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C,0,0.24197435,16341 -24002,O=C(CN1C(=O)C2CC=CCC2C1=O)NCC1COc2ccccc2O1,0,0.08136897,28770 -24015,Cc1c(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)c2ccccc2n1Cc1ccc(F)cc1,0,0.4588232,5259 -24039,C/C(=N/NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O,0,0.86119026,111 -24042,NC12CCc3c(no[n+]3[O-])C1(O)CC(c1ccccc1)=[N+]2[O-],0,0.11644024,27054 -24048,O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1,0,0.14474846,24996 -24052,CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12,0,0.29524076,12425 -24054,Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1,0,0.22234502,17991 -24055,O=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2,0,0.72375697,740 -24059,O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1,0,0.7187015,782 -24060,Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1,0,0.2135422,18775 -24067,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.40215102,7072 -24069,O=C(CSCc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)n1)Nc1ccc2ccccc2c1,0,0.28953168,12810 -24073,CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1,0,0.32044083,10932 -24094,O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccco1,0,0.6173334,1893 -24096,CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21,0,0.6425671,1529 -24109,O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.3395377,9862 -24112,O=c1[nH]c(=S)n(Cc2ccco2)c(O)c1C=NCc1cccs1,0,0.19855258,20145 -24115,O=C(NNC(=S)Nc1cccc2ccccc12)c1cccc(Br)c1,0,0.55984825,2833 -24122,NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2,0,0.2254483,17716 -24124,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.2114722,18976 -24137,Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O,0,0.35482654,9150 -24148,O=C(COc1ccc2ccccc2c1)NCCNC(=O)COc1ccc2ccccc2c1,0,0.20431878,19603 -24149,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.23595946,16843 -24152,Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1,0,0.39624503,7312 -24154,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1,0,0.26711252,14473 -24163,CCOC(=O)c1cnc2nc(NCc3ccc(OCc4ccccc4)cc3)[nH]n2c1=O,0,0.35966966,8911 -24184,Cc1n[nH]c(C)c1Sc1ccccc1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O,0,0.6049715,2077 -24187,Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1,0,0.16693497,23011 -24196,CC(CCc1ccccc1)NC(=O)c1ccc(C(=O)NC(C)CCc2ccccc2)cc1,0,0.26662543,14513 -24200,COc1nccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.22093214,18127 -24201,Cc1c(C)n(C(=O)CSc2nc3ccccc3[nH]2)c2ccccc12,0,0.27683192,13758 -24208,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)nc(OC)n1,0,0.39911672,7194 -24209,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nn2cnnc2)cc1,0,0.17819561,22023 -24218,NS(=O)(=O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,0,0.76927114,439 -24220,Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1,0,0.35296616,9243 -24223,O=c1cc(CSc2nc3ccccc3[nH]2)c2ccccc2[nH]1,0,0.34205097,9731 -24234,O=C(CCC1CCCCC1)NCc1cccs1,0,0.22698322,17604 -24249,O=C(N/N=C/c1ccco1)c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.7391059,638 -24274,O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1,0,0.28927955,12835 -24277,O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3,0,0.25253022,15550 -24284,O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O,0,0.7959745,300 -24286,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1,0,0.3774734,8088 -24312,COc1ccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c2ccccc12,0,0.75949264,502 -24328,O=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12,0,0.72074777,766 -24330,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.2246334,17790 -24347,O=C(CSC1=NCCS1)Nc1cccc2ccccc12,0,0.23727629,16726 -24351,CC(NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C12CC3CC(CC(C3)C1)C2,0,0.095836185,28216 -24355,S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1,0,0.53113735,3388 -24356,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1,0,0.05409271,29396 -24368,O=C(COC(=O)CC1CCCC1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O,0,0.3308784,10325 -24377,O=C(O)CC1(CC(=O)Nc2ccc3ccccc3c2)CCCCC1,0,0.22053036,18153 -24386,Cc1csc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1,0,0.19221565,20743 -24397,Cn1nc(C(=O)NC2=NCCS2)ccc1=O,0,0.22791551,17522 -24400,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CCCCC1,0,0.053076357,29413 -24401,O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1,0,0.52802336,3462 -24402,O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1,0,0.28836992,12906 -24406,CCN(C(=O)Cn1c(=O)oc2ccccc21)C1CCS(=O)(=O)C1,0,0.08545624,28633 -24407,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCCc1ccccc1,0,0.15005842,24543 -24427,Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F,0,0.12181223,26708 -24434,N#Cc1c(NC(=O)CSc2ccccn2)oc(-c2ccccc2)c1-c1ccccc1,0,0.6025702,2100 -24439,NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.24968348,15769 -24444,COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1,0,0.24260226,16303 -24453,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccccc2)CC1,0,0.26197654,14862 -24454,CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)OCCO4)nc2c1,0,0.4009201,7121 -24457,O=C(CSc1ccc2ccccc2c1)Nn1cnnc1,0,0.204314,19604 -24458,Cc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1,0,0.51888907,3674 -24463,Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1,0,0.18725532,21196 -24482,CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCCCC1)c(O)c1ccccc12,0,0.57787776,2519 -24484,O=C(CSCc1ccccc1)Nc1ccc(Cl)cn1,0,0.2429264,16277 -24485,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1,0,0.123024836,26634 -24491,O=C(NN=C1CCCCCCC1)c1ccccn1,0,0.36355317,8739 -24493,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1,0,0.06408409,29223 -24495,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(-c2ccccn2)cs1,0,0.14981575,24566 -24500,c1ccc(CNc2ncnc3sc4c(c23)CCC4)nc1,0,0.4342786,5963 -24501,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1,0,0.22315878,17920 -24505,O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1)Nc1ccc2c(c1)OCCO2,0,0.26607445,14553 -24509,S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2cc2ccccc12,0,0.69918436,944 -24514,CC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C,0,0.18686809,21238 -24520,C=CCn1c(Cc2cccs2)nnc1SCC(=O)NCc1ccco1,0,0.11725418,26998 -24530,O=C(NC1CCCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.23891798,16588 -24545,Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1,0,0.18350579,21550 -24554,N#Cc1c(NC(=O)CSc2n[nH]c(N)n2)oc(-c2ccccc2)c1-c1ccccc1,0,0.6273703,1735 -24571,CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1,0,0.22106694,18120 -24573,O=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2,0,0.31534755,11225 -24576,Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1,0,0.13344489,25889 -24580,O=C(CSc1ncn[nH]1)Nc1ccccc1-c1ccccc1,0,0.19661032,20302 -24587,COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2,1,0.5439419,3135 -24590,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14112185,25282 -24595,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.19321646,20650 -24598,Cn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O,0,0.7006835,931 -24607,O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1394574,25438 -24611,CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccnc4)ccc1c23,0,0.50056547,4092 -24613,O=C(CNC1CCCCC1)N1CCc2ccccc2C1,0,0.1949124,20485 -24614,O=C(NC1CCCC1)C1=COCCO1,0,0.2795679,13544 -24625,Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CC1,0,0.13556293,25709 -24628,CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1,0,0.25693768,15252 -24632,O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1,0,0.47585204,4769 -24635,Cc1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1,0,0.49881554,4132 -24644,O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(=O)[nH]c2ccccc12,0,0.16966014,22757 -24645,c1ccc(-n2nnnc2NCCCN2CCOCC2)cc1,0,0.19618264,20350 -24646,O=C(NCc1ccccc1)C1CC2CCC1C2,0,0.21330465,18796 -24647,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCCCCC1,0,0.23334445,17060 -24651,O=C(NCC1CCCO1)c1ccc2ccccc2n1,0,0.3367759,10005 -24659,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1,0,0.61512715,1922 -24663,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)CC1,0,0.19553512,20415 -24666,CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1,0,0.21576042,18582 -24669,COc1ccc(C(=O)NC(=O)COC(=O)C2COc3ccccc3O2)cc1,0,0.1975031,20231 -24674,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21,0,0.22472773,17779 -24675,O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCc2ccccc21,0,0.35826263,8990 -24676,Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.28447932,13202 -24681,CCCCCn1c(CCC(=O)Oc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC,0,0.10188044,27909 -24684,Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)O,0,0.1881126,21111 -24697,COc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC,0,0.3109369,11484 -24700,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1,0,0.28302714,13321 -24701,Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(=O)n(-c2ccccc2)n1C,0,0.065578945,29196 -24706,CC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1,0,0.13153434,26028 -24715,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(=O)c1ccco1,0,0.42669284,6167 -24719,O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NCc1ccco1,0,0.12723878,26318 -24727,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.46439353,5082 -24745,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)NC1CCCC1,0,0.21291372,18840 -24750,Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)no1,0,0.056355104,29369 -24755,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc2ccccc2c1,0,0.12321073,26622 -24757,CC(=O)C(CC(=O)N1CCCc2ccccc21)C(=O)Nc1ccc(F)cc1,0,0.05488513,29388 -24760,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.25925115,15062 -24766,Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1,0,0.2866884,13041 -24768,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1,0,0.23976126,16517 -24772,CC1CC1C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.18137121,21727 -24775,Cc1sc2nc(CN3CCOCC3)nc(NCCc3ccccc3)c2c1C,0,0.35260013,9258 -24796,CC1CCc2nc(NC(=O)C3CC3)sc2C1,0,0.2345413,16967 -24798,Cn1c(N)c(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O,0,0.084786125,28662 -24799,CCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccc(C)nc21,0,0.39590725,7329 -24812,N#C/C(=C\C1CC2C=CC1C2)c1nc2ccccc2[nH]1,0,0.40471044,6988 -24813,CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(O)c(OC)c1,0,0.27808553,13647 -24816,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCC1,0,0.13936053,25443 -24830,O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.2878557,12944 -24832,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12,0,0.5654834,2747 -24841,NC(=O)c1ccsc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1,0,0.13144462,26036 -24849,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.22928284,17402 -24862,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1,0,0.1693139,22787 -24869,Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.29946992,12190 -24870,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCc1ccco1,0,0.15578328,24016 -24880,COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)o2)cc1,0,0.16820925,22884 -24883,Nn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O,0,0.2187251,18322 -24884,O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24810116,15885 -24885,O=C(CSC1=NCCN1)NC1CCCCCC1,0,0.23085946,17260 -24892,COc1ccc2oc(=N)c(-c3nnc4n3CCCCC4)cc2c1,0,0.41762635,6493 -24900,Cc1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C,0,0.32164934,10852 -24911,O=C(COC(=O)c1ccc2ccccc2c1)Nc1ncc(C(F)(F)F)cc1Cl,0,0.1864405,21270 -24912,O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc[nH]c2c1,0,0.39356914,7411 -24922,O=C(NC1CC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.49424624,4256 -24941,COc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.16933654,22785 -24954,CCCn1c(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n[nH]c1=O,0,0.17709583,22111 -24957,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.4005109,7140 -24976,Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1C,0,0.24769981,15916 -24980,CCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]c1=O,0,0.17426817,22353 -24986,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1,0,0.572955,2613 -24987,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.2260284,17677 -24988,CCN1CCN(C(c2ccc(OC)cc2)C(O)C(=O)c2c[nH]c3ccccc23)CC1,0,0.38934138,7594 -24991,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.31736723,11116 -25002,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC,0,0.21518911,18627 -25008,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,0,0.32181802,10846 -25010,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C1CCCCC1,0,0.0942599,28283 -25015,O=C(COC(=O)c1ccccn1)NC12CC3CC(CC(C3)C1)C2,0,0.122857705,26646 -25019,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.20181417,19844 -25023,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc2ccccc2[nH]1,0,0.11034938,27451 -25030,O=C(NCCCCCCNC(=O)OC1CCS(=O)(=O)C1)OC1CCS(=O)(=O)C1,0,0.18771294,21149 -25036,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2,0,0.12898415,26201 -25042,CCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1,0,0.13110593,26055 -25046,CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1CN1CCOCC1,0,0.17359461,22418 -25047,C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1,1,0.22340746,17898 -25057,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1,0,0.21864736,18332 -25058,CC(NC(=O)c1cccnc1)C(c1ccccc1)N1CCN(C)CC1,0,0.1304407,26099 -25059,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1,0,0.31875145,11042 -25080,NC(=O)C1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1,0,0.20530355,19513 -25082,Cc1cnc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cn1,0,0.13815482,25529 -25091,O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NC1CC1,0,0.14844021,24690 -25103,Cc1sc2c(c1C)CN(Cc1ccncc1)CN2C(=O)c1ccco1,0,0.23535427,16894 -25124,CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CC2)n1N,0,0.28472564,13182 -25128,CCN(C(=O)Nc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.22988823,17354 -25131,Cc1noc(C)c1COC(=O)c1cc2ccccc2cc1O,0,0.5206761,3631 -25135,S=c1[nH]nc(C2CC2)n1Cc1ccco1,0,0.16943464,22776 -25140,Cc1[nH]c2ccccc2c1C(=O)Cn1c(=O)oc2ccccc21,0,0.27898613,13581 -25143,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)c1C,0,0.35366252,9219 -25147,Oc1cc2ccccc2cc1-c1nnc2n1-c1ccccc1SC2,0,0.70067436,932 -25162,Cn1ccnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.20394677,19632 -25181,CC1CC(C)CN(C(=O)c2cc3c(s2)CCC3)C1,0,0.13442592,25806 -25183,Cc1noc(C)c1C(=O)OCC(=O)NC1CC1,0,0.07605315,28951 -25194,Cc1nnc2c3ccccc3c(-c3cccc4ccccc34)nn12,0,0.4958829,4209 -25196,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccn2)CC1,0,0.21065587,19056 -25198,CC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1,0,0.22430213,17818 -25202,O=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12987886,26138 -25209,O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1,0,0.30439514,11879 -25220,Cc1nc2ccccn2c1P(=S)(N1CCCCC1)N1CCCCC1,0,0.26102465,14945 -25223,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1nnc(-c2ccccc2)o1,0,0.19364686,20598 -25229,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(c1ccccc1)c1ccccc1,0,0.10527901,27733 -25263,COc1ccccc1NC(=O)Cc1noc(CSc2cccc[n+]2[O-])n1,0,0.23999897,16497 -25266,COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C,0,0.20589596,19448 -25274,O=C(COC(=O)c1cccc(Oc2ccccc2)c1)NCc1ccco1,0,0.19614488,20362 -25286,CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N,0,0.63155407,1681 -25289,CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,0,0.27083433,14178 -25297,Clc1cccc(Cl)c1Cn1cnc2c(NCc3ccco3)ncnc21,1,0.60430944,2084 -25303,O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OC1CCCCC1=O,0,0.15407778,24184 -25312,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CC1,0,0.11922302,26879 -25323,O=C(Nn1cnnc1)C12CC3CC(CC(C3)C1)C2,0,0.23986794,16513 -25324,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(COc2ccccc2)cs1,0,0.30360603,11925 -25326,O=C(CSc1ccc2ccccc2c1)Nc1ccncc1,0,0.23351838,17047 -25337,CCCCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccco1,0,0.19917864,20079 -25340,O=C1CN(C(=O)COC(=O)c2ccccc2NCc2ccco2)c2ccccc2N1,0,0.27274743,14055 -25351,COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2,0,0.5235275,3563 -25354,Cc1c(NC(=O)/C(C#N)=C/C2CC=CCC2)c(=O)n(-c2ccccc2)n1C,0,0.2800613,13518 -25359,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1,1,0.5026034,4037 -25363,O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)NC1CC1,0,0.049059197,29445 -25378,COC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1,0,0.25415644,15451 -25392,COc1ccc(CNC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1,0,0.3611412,8853 -25395,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccc(OC)c2)CC2CCCO2)cc1,0,0.3143339,11288 -25407,O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1,0,0.50073457,4085 -25411,N#C/C(=C1/CCCN1)c1ccccn1,0,0.2870697,13008 -25433,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc1cccc2ccccc12,0,0.1649639,23175 -25439,CCC1(C)N=c2c(c(=O)n(C)c(=O)n2C)=NO1,0,0.16746521,22959 -25445,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.10074002,27969 -25446,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.13339303,25898 -25447,CC1Cc2ccccc2N1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O,0,0.24323037,16261 -25449,CCCN(CC1CC1)c1nc(N)c(C#N)c(CC#N)c1C#N,0,0.44178763,5746 -25463,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccn2)CC1,0,0.22058403,18147 -25469,O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12,0,0.7924145,321 -25485,Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C,1,0.91321385,43 -25490,O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.30014232,12146 -25499,COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.26812723,14384 -25507,COc1cccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nnc2-c2ccco2)c1,0,0.16990553,22745 -25512,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCCC1,0,0.20737374,19324 -25525,Nc1cccc2c1C(=O)N(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)C2=O,0,0.3819729,7901 -25529,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCc1ccccc1,0,0.08650129,28593 -25550,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC2CCCC2)c1C,0,0.16904338,22812 -25554,CC1(C)NC(=O)N(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1=O,0,0.17342576,22428 -25570,CC(C)(C)c1cc[n+](/C(C(=S)NC2CC2)=C(/[O-])c2ccc(Cl)s2)cc1,0,0.21334144,18793 -25591,Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1,0,0.4706026,4917 -25594,O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.22989088,17353 -25609,CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O,0,0.524064,3553 -25611,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccc4c(c3)OCCO4)ccc1=O)OCCO2,0,0.47530788,4787 -25616,O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1)OCC(=O)N1CCCCC1,0,0.05314,29411 -25623,CCC1CCC2(CC1)NNC(=S)NN2,0,0.27872565,13602 -25632,O=C(CN1CCOCCOCCOCC1)Nc1ccccc1,0,0.16439855,23218 -25645,COc1cc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC,0,0.31290808,11370 -25651,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.08995494,28471 -25662,S=c1[nH]ncn1/N=C/c1ccc(N2CCOCC2)cc1,0,0.1648115,23185 -25670,C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3cccs3)c2c1=O,0,0.3719665,8318 -25671,COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1,0,0.40212464,7076 -25675,Cc1cc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc(C(C)C)n1,0,0.32367277,10729 -25689,CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1,0,0.5582322,2868 -25693,O=C1CCC2(C(=O)O)Sc3ccccc3N12,0,0.14680803,24828 -25711,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCCCC1)n2-c1ccc(OC)cc1,0,0.2601508,15001 -25714,O=C(NCCCN1CCCC1=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1,0,0.20810105,19281 -25724,CCc1ccc2nc(NC(=O)CCCc3cccs3)sc2c1,0,0.38775465,7674 -25736,CCCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1,0,0.2407304,16440 -25741,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.42709514,6155 -25746,COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCCCCC2)cc1,0,0.17811532,22031 -25747,O=C(COC(=O)C1=COCCO1)Nc1cccc(Oc2ccccc2)c1,0,0.1524064,24332 -25750,CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3C(=O)c4cccc(N)c4C3=O)c2)C1,0,0.2889869,12863 -25755,CC(C)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc1,0,0.16535854,23140 -25760,COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1,0,0.49639612,4189 -25764,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.19309987,20660 -25780,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1nc(-c2ccccc2)cs1,0,0.20839742,19254 -25785,O=c1[nH]c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12,0,0.34424692,9615 -25790,COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=O)NC2CCCCC2)cc1,0,0.38159657,7918 -25798,O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.28078586,13470 -25804,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccco1)OCCO3,0,0.264063,14687 -25808,O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1,0,0.7889707,343 -25814,Nc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1-c1ccccc1,0,0.100969985,27958 -25820,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14576314,24911 -25824,O=C(O)c1cc(N2C(=O)C3CC=CCC3C2=O)ccc1NCc1cccnc1,0,0.03367609,29537 -25832,O=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.11515479,27140 -25838,O=c1[nH]c2ccccc2n1C1CCCCC1,0,0.20975457,19141 -25841,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2ccccc2c1,0,0.2783092,13631 -25847,O=C(NC1CC1)C1=COCCO1,0,0.2641461,14682 -25866,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.14962363,24583 -25867,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCCCC1,0,0.22958937,17382 -25870,N#Cc1ccsc1NC(=O)CN1CCCCCC1,0,0.16767433,22934 -25881,CC(NC(=O)COC(=O)Cc1ccsc1)C1CC2CCC1C2,0,0.11810656,26945 -25894,O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)NC1CCCCC1,0,0.09864903,28073 -25896,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.12512952,26471 -25903,O=C(NCCCN1CCOCC1)c1cc2c(s1)CCC2,0,0.3038461,11916 -25910,O=C(C1CCCO1)N1CCN(Cc2c(O)ccc3ccccc23)CC1,0,0.36929977,8439 -25915,N#CC1=C(N)N=C(SCc2cccc3ccccc23)C(C(N)=O)C12CCCCC2,0,0.14988288,24561 -25928,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCC1CCCCC1,0,0.15414278,24175 -25932,CCC(=O)NC1=C(NC(C)c2ccccc2)C(=O)c2ccccc2C1=O,0,0.2915259,12663 -25940,O=C(NC1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1,0,0.2946358,12463 -25956,CC1(NC(=O)COc2ccccc2-c2ccccc2)CCS(=O)(=O)C1,0,0.25723198,15227 -25958,O=C(COC(=O)c1ccccc1SCC(=O)NC1CCCCC1)NC1CCCCC1,0,0.06615784,29179 -25963,CCCN(CC1CC1)C(=O)COc1ccccc1C(=O)NCc1ccccc1,0,0.16782261,22916 -25964,O=S(=O)(NCCOc1ccccc1)c1ccc2ccccc2c1,0,0.44360784,5694 -25966,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCC1CCCCC1,0,0.15786618,23809 -25973,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc2C1,0,0.09925868,28041 -25981,O=C(NC1=NCCS1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.107153796,27630 -25982,NS(=O)(=O)c1ccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1,0,0.19491723,20484 -25986,O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1,0,0.23907262,16575 -25993,CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16601364,23077 -26003,O=C(CN1CCOCC1)NCCC12CC3CC(CC(C3)C1)C2,0,0.2230061,17929 -26009,O=C(COC(=O)C1CCC1)Nc1ccc(Oc2ccccc2)cc1,0,0.16128223,23498 -26013,O=C(NC1CCCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.25576657,15333 -26015,CC(=O)NC(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1,0,0.14094749,25295 -26016,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.4774632,4731 -26023,O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOCC2)c1,0,0.065899566,29185 -26043,CC1(C)Cc2cccc(OCC(=O)NC3CC3)c2O1,0,0.16801737,22902 -26064,CC1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1,0,0.48756066,4463 -26069,CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1,0,0.34283155,9682 -26075,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccc2c(c1)OCO2,0,0.1812191,21735 -26096,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.40027264,7151 -26098,COc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.18902422,21022 -26110,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(c1ccccc1)c1ccccc1,0,0.31734222,11118 -26116,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCCC1,0,0.16419376,23232 -26121,COc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.19684517,20290 -26128,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(Br)s1,0,0.26600897,14558 -26134,O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCC1CCCCC1,0,0.23133473,17218 -26136,O=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCc2ccccc21,0,0.110014915,27468 -26142,CC1CCCCC1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O,0,0.25196603,15605 -26159,Cn1c(N)c(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,0,0.14853066,24678 -26161,Cc1nn(-c2ccccn2)c2c1C(c1ccncc1)C1=C(CC(C)(C)CC1=O)N2,0,0.14009228,25375 -26192,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1,0,0.18153909,21710 -26193,CCn1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c2ccc(C)nc21,0,0.18440202,21457 -26201,Cc1ccnc(SCc2nc3ccccc3s2)n1,0,0.3235622,10739 -26212,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1,0,0.18700255,21223 -26215,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.25817823,15152 -26217,COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.115815006,27097 -26224,CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc2ccccc2c1,0,0.18619928,21297 -26227,CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C,0,0.09691637,28157 -26229,O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccco1,0,0.14295402,25143 -26239,Oc1c(Br)cc2oc3c(c2c1CNCc1ccccc1)CCCC3,0,0.634903,1633 -26242,O=C(NCc1ccco1)c1ccc(C(=O)NCc2ccco2)s1,0,0.31934625,11002 -26244,O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.09827015,28092 -26253,O=C(CN1C(=O)CCC1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.1554016,24053 -26255,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.20313849,19705 -26268,COc1ccc(C(CNC(=O)c2cc3ccccc3cc2OC)N2CCCC2)cc1,0,0.47272888,4852 -26275,CN(c1ccc(OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1cccs1,0,0.2158731,18569 -26280,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCCC1,0,0.13722962,25596 -26282,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCCC4=CCCCC4)C3=O)ccc2c1,0,0.28354922,13278 -26289,O=C(CSc1cnc2ccccc2n1)NC1CCCC1,0,0.1874342,21178 -26297,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1ccc(Br)cc1C,0,0.09171689,28397 -26303,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CC1CCCC1,0,0.16610451,23072 -26315,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1,0,0.15190524,24381 -26317,O=C(NCc1cccs1)c1ccc(N2CCCC2=O)cc1,0,0.22542891,17718 -26350,Cc1ccc(S(=O)(=O)NC(=O)NCCCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.20811194,19280 -26355,CC1CCCC(NC(=O)COC(=O)Cc2ccsc2)C1C,0,0.11836068,26934 -26367,O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1,0,0.19284825,20690 -26372,O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1,0,0.4843522,4530 -26382,O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1)c1ccccc1,0,0.3572089,9038 -26391,O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl,0,0.37239376,8301 -26396,CCc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1,0,0.6455099,1492 -26398,O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1,0,0.3752227,8188 -26402,O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1,0,0.14577676,24907 -26405,O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1,0,0.13033696,26105 -26407,O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1,0,0.16184394,23443 -26428,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.10108719,27948 -26431,CC1CCCCC12NC(=O)N(CC(=O)NC(=O)NCc1ccco1)C2=O,0,0.15375192,24225 -26432,O=C(C1CC1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1,0,0.37293115,8276 -26439,O=C(Nc1ncn[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.19475593,20500 -26447,COc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O,0,0.7319186,680 -26448,Cc1cccc(CN(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)c1,0,0.6072501,2042 -26450,O=C(CSc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1)NCc1ccc2c(c1)OCO2,0,0.31941235,10993 -26454,Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1C,0,0.59071434,2284 -26455,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccncc1,0,0.33263674,10226 -26460,O=C(CC(c1ccccc1)c1ccccc1)OCn1nnc2ccccc2c1=O,0,0.21827866,18361 -26465,CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1,0,0.47302264,4845 -26467,Cc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.23580489,16856 -26469,Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c3c(sc2n1)CCC3,0,0.37991738,7985 -26492,COc1cc2c(cc1NC(=S)Nc1cccc3ccccc13)oc1ccccc12,0,0.7120105,836 -26496,O=C(COc1ccc2ccccc2c1)NC1=NCCS1,0,0.25724423,15226 -26514,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1,0,0.19054218,20898 -26540,Cc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1NC(=O)c1ccco1,0,0.11674601,27037 -26541,N#CC1=C(S)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCC2,0,0.55432314,2947 -26542,O=C(COc1ccccc1)NCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.24562292,16075 -26549,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cn3cnnn3)C2=O)cc1,0,0.41538554,6575 -26570,Oc1c(Cl)cccc1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.6560981,1368 -26586,O=C1CCCCCCC1Sc1ccccc1[N+](=O)[O-],0,0.25268087,15536 -26591,O=c1cc2[nH]c3ccccc3c(=O)n2nc1-c1ccccc1,0,0.5225893,3581 -26604,Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12,1,0.7276036,713 -26613,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.17492034,22312 -26619,COc1cc(C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)ccc1OCc1ccccc1,0,0.12515946,26468 -26626,Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.5517998,2985 -26629,O=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.22140749,18088 -26640,Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O,0,0.36455566,8668 -26643,CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1,0,0.11253619,27319 -26649,CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCCOc1ccccc1Cl,0,0.6191031,1864 -26656,Cc1c(/C=N/NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c2ccccn2c1C(=O)c1ccccc1,0,0.45983934,5228 -26668,OC(c1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccccc2)o1,0,0.29789028,12275 -26674,Nc1nc(-c2ccc3ccccc3c2)c(C2(O)C(=O)Nc3c(Br)cc(F)cc32)s1,0,0.448411,5551 -26676,Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.23532052,16897 -26677,Cn1c(-c2cccc(OCc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.4934999,4283 -26679,Cn1ncc2c(=O)n(CC(=O)NC34CC5CC(CC(C5)C3)C4)cnc21,0,0.17937118,21920 -26686,O=c1c2ccccc2c2c(O)nc(-c3ccccc3)n2n1Cc1ccccc1,0,0.5669825,2718 -26693,O=C(NCn1cnccc1=O)c1ccccc1,0,0.21072324,19049 -26740,C/C(=N/NC(=O)c1cc(Cl)ccc1O)C12CC3CC(CC(C3)C1)C2,0,0.6409302,1550 -26750,Cc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1,0,0.24632552,16025 -26755,COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2cccc3ccccc23)c1=O,0,0.755278,533 -26759,O=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.1227716,26650 -26760,Oc1ccc2ccccc2c1C=Nc1ccccc1-c1nc2ccccc2[nH]1,0,0.72817945,705 -26776,O=C(CCC(=O)NNC(=S)Nc1ccccc1)NCc1ccccc1,0,0.2806959,13474 -26779,O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O,0,0.5933121,2239 -26796,COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1,0,0.49295926,4296 -26798,Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)c1C#N,0,0.3597342,8906 -26807,COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1,0,0.57486016,2575 -26823,Oc1c(Br)cc(Br)cc1/C=N/c1nc2c(s1)CCCC2,0,0.5512109,2995 -26834,Cn1ncc(Br)c1C(=O)NCc1cccs1,0,0.28315896,13310 -26839,Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cnc2ccccc2c1,0,0.6490462,1450 -26859,O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1N=C(C(F)F)CC1(O)C(F)F,0,0.5100348,3862 -26865,Cc1ccnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3C)c2)c1,0,0.36736605,8538 -26894,O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1,0,0.22548926,17711 -26919,COc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC,0,0.27632964,13786 -26921,O=C(COc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.8017738,272 -26941,C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1,0,0.552825,2968 -26951,O=c1c2c3c(sc2nc2n1N=C(c1cccs1)CS2)CCCC3,0,0.6243356,1776 -26955,Cn1ncc(Cl)c1C(=O)N1CCCc2ccccc21,0,0.31988016,10959 -26963,Cc1cccc(C)c1N(CC(=O)NN=C1CCCCCC1)S(C)(=O)=O,0,0.34496415,9584 -26970,CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C,0,0.09308024,28330 -26974,O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1,0,0.29563048,12397 -26985,COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,0,0.33525595,10084 -26986,CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.14759436,24758 -26990,O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.3216144,10854 -26993,COc1ccc(CCNC(=O)Cc2ccc(OCc3ccccc3)c(OC)c2[N+](=O)[O-])cc1OCc1ccccc1,0,0.23456822,16962 -26998,CC1/C(=C\c2ccc(Cl)cc2)C(=O)C2CC1C2(C)C,0,0.47865087,4694 -27000,CC(/C=C(\NC(=O)c1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1,0,0.4715979,4890 -27006,Cc1noc(C)c1C(c1ccccc1)c1ccccc1,0,0.39511707,7357 -27034,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,0,0.6039304,2087 -27045,CCOc1cc2c(C#N)c(N3CCNCC3)nc(N)c2c(N)n1,0,0.5898433,2306 -27050,O=C(NN1C(=O)c2ccccc2NC1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2,0,0.6010951,2132 -27123,CCOc1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C(F)F,0,0.6061947,2056 -27131,CCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N,0,0.6870515,1067 -27139,Cc1occc1C(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.22422637,17824 -27146,CC(/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12)=C\c1ccco1,1,0.9033299,52 -27155,Cc1cccc(-c2csc(NC(=O)c3cnccn3)c2C(=O)OC(C)C)c1,0,0.2610993,14932 -27158,O=C(COc1ccc2ccccc2c1)NCC(=O)N/N=C/c1ccco1,0,0.32558832,10612 -27162,O=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1,0,0.5170699,3707 -27172,CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCCc1ccccc1,0,0.671918,1217 -27176,O=C(Nc1cccc2ccccc12)c1onc2c1CCCC2,0,0.42125368,6364 -27193,COC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccc(O)cc1,0,0.33619288,10047 -27194,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2Sc2ccccc21,0,0.4039033,7014 -27209,O=C(N/N=C\c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1,0,0.6354522,1625 -27238,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.27276516,14052 -27246,O=C1C2CC=CCC2C(=O)N1c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1,0,0.116511576,27048 -27247,CC1=Nn2c(nnc2-c2cccs2)SC1,0,0.2696633,14272 -27283,COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32,0,0.6312616,1688 -27290,CCCOC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)c1ccccc1,0,0.15111418,24449 -27293,Cc1cccc(N2CC(C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C,0,0.26289707,14778 -27294,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,0,0.35215825,9278 -27306,C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NC1CCCCC1,0,0.40748632,6882 -27323,O=C(NCCCN1CCOCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1,0,0.29382497,12512 -27328,O=C(N/N=C/c1ccccn1)C1CC1,0,0.40379724,7017 -27366,COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C,0,0.6021103,2112 -27378,Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)cs1,0,0.25709525,15240 -27388,O=C(CCC1CCCCC1)NNC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.37957054,7996 -27401,Cc1c(NC2(c3nnnn3-c3ccc(Br)cc3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.14943494,24597 -27413,CC(O)C1CCC2C3CC[C@H]4CC(O)CCC4(C)C3CC3(OCCO3)C12C,0,0.3024111,12002 -27424,Cc1ccc(/C=C/c2nc3ccccc3s2)s1,0,0.89151615,66 -27451,Cc1ccc(S(=O)(=O)CNC(=S)c2ccc3ccccc3c2)cc1,0,0.5795081,2491 -27452,COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)c2)c1,0,0.2292551,17407 -27466,CCC1CCC/C1=N\NC(=O)c1cc(C)[nH]n1,1,0.15200268,24372 -27484,COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)Nc3ccccc3)o2)c1,0,0.71852314,783 -27495,O=C1C(=C(c2ccccc2)c2ccccc2)Nc2ccccc21,0,0.7878645,351 -27496,Cc1c(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cnn1-c1ccccc1,0,0.4501612,5502 -27500,Cc1ccc(OCCSc2ncnc3sc(C)c(C)c23)cc1C,0,0.41832653,6460 -27515,O=C(CSc1ncccn1)NN=C1CCCCCCC1,0,0.2139473,18741 -27536,O=C(CN1CCCCC1)N1c2ccccc2Oc2ccccc21,0,0.24038418,16466 -27565,CC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.07482881,28982 -27581,O=C1/C(=C/c2ccc(N3CCCC3)cc2)NC(=S)N1C1CC1,0,0.5144372,3766 -27582,Cc1ccccc1C(=O)Nc1ccccc1-n1cccc1,0,0.3204391,10933 -27588,O=[N+]([O-])c1cccc(-c2nnc3c4ccccc4c4ccccc4n23)c1,0,0.73529065,656 -27613,COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O,0,0.8375204,165 -27616,CC1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl,0,0.30235767,12009 -27622,Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1,0,0.5651205,2752 -27624,COc1ccc(C(O)(C(=O)NNc2ccc(C)cc2)c2cccs2)cc1,0,0.47983038,4662 -27639,COc1ccc(C(=O)N/N=C/c2cc3ccccc3[nH]c2=S)cc1,0,0.8412659,156 -27641,Cn1c(=O)n(C)c2cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)ccc21,0,0.45340136,5414 -27654,COc1ccc(-c2c3c(nc4sc5c(Cl)nc(C)nc5c24)CCC3)cc1,0,0.7368921,650 -27661,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC(C)C1CC2CCC1C2,0,0.12914121,26190 -27670,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.22278829,17945 -27671,CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1ccco1,0,0.15120146,24435 -27690,CN1CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C1)C2,0,0.27503803,13882 -27691,Cc1ccccc1OCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.81352776,234 -27696,CC/C(=N\NC(=O)c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2,0,0.2620289,14857 -27705,CC/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2,0,0.44325623,5703 -27727,CN1CCN(C(=S)NC(=O)/C=C/c2cccc3ccccc23)CC1,0,0.2676098,14431 -27747,COc1ccc(-n2cc(C(=O)c3cc4ccccc4oc3=O)c(C(C)=O)n2)cc1,0,0.48705196,4470 -27782,O=C(Nc1cccc2ccccc12)NC1CCCc2ccccc21,0,0.4339554,5976 -27788,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2,0,0.40246165,7068 -27801,Clc1ccc(-c2nnc3n2CCCS3)cc1,0,0.21775955,18404 -27802,Cc1cc(C(=O)N/N=C2\CCCC(C)C2)n[nH]1,0,0.25863925,15112 -27806,COc1cc2c(cc1NC(=O)COc1ccc3ccccc3c1)oc1ccccc12,0,0.501132,4073 -27807,O=C(Cc1cccc2ccccc12)N/N=C1\CCCc2ccccc21,0,0.24732777,15944 -27812,CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21,0,0.48331207,4563 -27815,O=C(NNC(=O)C1CC1)c1ccc(-c2ccccc2)cc1,0,0.14019984,25364 -27843,COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc2ccccc2s1,1,0.59441894,2226 -27846,CCN1CCN(C(=O)C2(C)CC2(Br)Br)CC1,0,0.3010485,12086 -27864,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12,0,0.2177165,18409 -27872,CCO/C=C1/C(=O)N(C)C(=O)c2cc(OC)ccc21,0,0.6462963,1485 -27875,Cc1ccccc1N=C1NC(=O)CC(c2ccccc2)S1,0,0.407974,6861 -27894,CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(C)CS4)C1,0,0.39143378,7502 -27900,COc1ccc(/C=N/NC(=O)c2cc(C)on2)c2ccccc12,0,0.7884303,347 -27905,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1,0,0.27780053,13673 -27927,CC(=O)C(N=Nc1ccccc1)(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1,0,0.40356287,7027 -27933,Cc1ccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)o1,0,0.554815,2936 -27941,Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1c(O)ccc2ccccc12,1,0.4013853,7103 -27945,O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(Cc2ccccc2)CC1,0,0.7935614,315 -27965,CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1,0,0.22196078,18031 -27976,CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl,0,0.5749946,2572 -27984,CCC(C)(NC(=O)c1cccc(N2C(=O)CSC2c2ccccc2)c1)C(=O)Nc1ccccc1C,0,0.2623622,14827 -28005,Cc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1,0,0.6112984,1977 -28020,CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1,0,0.16959554,22764 -28024,O=C1c2ccccc2CCCC12N=NCC2c1cccc2ccccc12,0,0.69005907,1031 -28028,O=C1C2C3CCC(C3NCc3ccccc3)C2C(=O)N1Cc1ccccc1,0,0.21507561,18639 -28047,C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCCC2)c1,0,0.28169835,13407 -28055,CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1,0,0.6810612,1121 -28057,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,0,0.27942866,13551 -28066,O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1,1,0.8133194,235 -28067,COc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1,0,0.24025613,16476 -28075,O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1,0,0.4141499,6619 -28082,Cn1cnnc1SCC(=O)Nc1ccc2c(c1)CCC2,0,0.095582396,28227 -28101,Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCCC2C1c1ccc(N2CCOCC2)cc1,0,0.64924896,1449 -28110,CC(NC(=O)C12CC3CC(C1)CC(n1cncn1)(C3)C2)C12CC3CC(CC(C3)C1)C2,0,0.17582174,22231 -28112,COc1ccc(CC(=O)Nc2cccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1,0,0.35113448,9317 -28113,O=C(NC12CC3CC(CC(C3)C1)C2)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.3152388,11230 -28145,c1ccc(COc2ccc(-c3csnn3)cc2)cc1,0,0.31951615,10983 -28180,O=C(NC1CCCCC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2,0,0.27951628,13548 -28186,C/C(Cc1ccccc1)=N\NC(=O)CCCCCC(=O)N/N=C(\C)Cc1ccccc1,0,0.28852618,12893 -28187,COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.49605438,4206 -28212,Cc1ccc(NC(=O)C(=S)NCc2ccco2)cc1,0,0.32235074,10813 -28213,Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1,0,0.36409754,8696 -28218,Cc1ccccc1NC(=O)CC1(c2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O,0,0.43136054,6037 -28224,O=C(N/N=C(\c1ccccc1)c1cccnc1)C(O)(c1ccccc1)c1ccccc1,0,0.4491055,5528 -28245,CC1(C(=O)NCCCCCCCCCNC(=O)C2(C)CC2(Cl)Cl)CC1(Cl)Cl,0,0.22035931,18166 -28260,COCc1cc(C)nc2sc3c(=O)n(-c4cccc5ccccc45)nnc3c12,0,0.26380786,14707 -28269,Brc1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCOCC3)n1)OCO2,0,0.7125608,831 -28279,O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NC(=S)Nc1ccc(Cl)cc1,0,0.41816086,6473 -28282,O=C(Nc1cccc2ccccc12)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.54584223,3087 -28284,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,0,0.102881506,27866 -28286,O=C1CC(=Nc2ccccc2)NN1c1ccccc1,0,0.38949752,7581 -28287,CCOc1ccc(N2C(=O)CC(Sc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)C2=O)cc1,0,0.68579334,1086 -28288,CSc1nnc2c3ccccc3c3ccccc3c2n1,0,0.6694967,1231 -28304,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1cccc2ccccc12,0,0.68339074,1108 -28321,c1ccc(Oc2cc(-c3ccccc3)ncn2)cc1,0,0.40443507,7001 -28336,CCc1c(C(=O)c2ccc(Cl)cc2)oc2c(C)c3oc(=O)cc(C)c3cc12,0,0.6606592,1323 -28341,O=C(Cc1ccccc1)NC(Nc1cccc2ccccc12)C(Cl)(Cl)Cl,0,0.45551145,5350 -28351,Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1,0,0.14633968,24861 -28352,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)c3cccc(C)c3)cc2)C1,0,0.39278805,7438 -28363,Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1,0,0.27185124,14111 -28379,CCC(=O)N1c2ccc(C)cc2C2=NNC(=S)NC21O,0,0.37170082,8329 -28387,O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)n1)c1ccc(Br)cc1,0,0.22429836,17819 -28397,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.09631541,28192 -28398,Cc1nc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc1C(=O)Nc1ccccc1,0,0.6333061,1658 -28412,S=c1[nH]nc2c3c4c(sc3ncn12)CCCC4,0,0.39305198,7430 -28419,Cc1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1,0,0.18933403,21001 -28423,C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.16172734,23451 -28426,COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)ccc1NC(=O)c1ccco1,0,0.13476712,25784 -28431,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1,0,0.17682609,22138 -28432,CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCCC4)n3C)cs2)cc1,0,0.16519769,23158 -28438,Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1,0,0.112367176,27331 -28439,Cc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C,0,0.33358008,10175 -28446,O=C(Nc1nccs1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1,1,0.72829443,703 -28453,N=c1ncn(CC(O)CO)c2nc(N3CCOCC3)[nH]c12,0,0.1754035,22265 -28457,CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1,0,0.2832186,13306 -28468,O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ncn[nH]1,0,0.6663265,1268 -28471,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NC(C)c3cccs3)cc2)C1,0,0.19206525,20761 -28474,CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1cccnc1,0,0.105445564,27727 -28481,c1cc2ccc3ccc(-n4cnnn4)c4ccc(c1)c2c34,0,0.6872894,1065 -28501,COc1cc(NC(=O)CSc2nnnn2Cc2ccc3c(c2)OCO3)cc(OC)c1,0,0.10512868,27745 -28505,S=C(Nc1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,0,0.30184254,12040 -28506,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1Cc1ccccc1,0,0.6344258,1640 -28508,Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)c(=O)[nH]c12,1,0.38531235,7762 -28510,CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccoc1C,0,0.12801275,26261 -28514,O=C(Nc1ccc2nsnc2c1)NC1CCCCC1,0,0.22383985,17854 -28515,Cc1cccnc1NC(=O)Nc1cccc2ccccc12,0,0.39955395,7180 -28518,Oc1ccc2ccccc2c1CNc1cnc2ccccc2c1,0,0.5899331,2302 -28541,Cn1nnnc1SCC(=O)Nc1nc2c(s1)CCCC2,0,0.23364331,17033 -28549,O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,0,0.2291445,17418 -28552,O=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2,0,0.18046762,21808 -28557,O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccco1,0,0.14295402,25144 -28562,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14801173,24717 -28573,O=C(CN1CCc2ccccc2C1)NCc1ccco1,0,0.2541808,15447 -28578,COc1ccc(CC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.13713558,25601 -28588,O=C(NCc1ccco1)c1ccc(Oc2ccccc2)cc1,0,0.33285743,10213 -28590,CC1C/C(=N/NC(=O)c2cccs2)CC(C)(C)C1,0,0.30644223,11748 -28591,O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.36829603,8495 -28592,O=C(NCc1cccs1)C1CCCCC1,0,0.20667206,19389 -28607,CC(C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.10228199,27898 -28613,O=C(Nc1ccccc1Cc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.3456067,9558 -28616,O=C(N/N=C/c1cc2ccccc2nc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1,0,0.6089875,2020 -28617,O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl,0,0.52102923,3616 -28621,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C,0,0.35082573,9333 -28624,COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C)cc1,0,0.71321803,824 -28641,Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N/c1sc2c(c1C#N)CCC2,0,0.81020015,248 -28662,COc1ccc2cc(-c3csc(-c4cccnc4)n3)ccc2c1,0,0.6677851,1253 -28667,Nc1nc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n[nH]1,0,0.60882187,2024 -28680,Cc1cc(C)n2c(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nnc2n1,0,0.17374681,22401 -28715,O=C1N/C(=N\N=C\c2cccnc2)SC1Cc1ccc(SC(F)F)cc1,0,0.4290928,6101 -28723,c1ccc(-c2nnc(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1,0,0.42379045,6271 -28724,O=C(COC(=O)Cc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15987115,23637 -28742,CCSc1nnc(NC(=O)COc2cccc3ccccc23)s1,0,0.3371964,9974 -28744,N#C/C(=C(/O)Cc1cccc2ccccc12)c1nc2ccccc2s1,0,0.5790918,2501 -28774,COc1cc(/C=N/NC(=O)c2cnn3c(C)cc(-c4ccccc4)nc23)ccc1O,0,0.7563158,526 -28778,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc3ccccc23)cc1,0,0.46020398,5219 -28797,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1,0,0.26214433,14844 -28817,CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)C2c1cccnc1,0,0.17614758,22197 -28825,O=C(NN1C(=O)c2cc(Br)ccc2NC1c1c(O)ccc2ccccc12)c1ccc2c(c1)OCO2,0,0.6446517,1504 -28839,CCOc1ccc(N(C(C)C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccccc3)c2)S(C)(=O)=O)cc1,0,0.3317328,10290 -28852,Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2,0,0.7418388,614 -28853,CCOC(=O)C1=C(c2cccc(Oc3ccccc3)c2)NC(=S)NC1C,0,0.46716228,5011 -28925,NC1=NC(S)C2N=CN=C2N1,0,0.22823898,17494 -28958,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,0,0.23717847,16732 -28988,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,0,0.25536957,15360 -29006,COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C,1,0.6113168,1976 -29020,Cc1c(C)n(C)c2ccc(C(=O)Nc3cccc4ccccc34)cc12,0,0.63390046,1648 -29026,COc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC,0,0.6559718,1369 -29048,CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1,0,0.39986852,7169 -29054,FC(F)(F)c1cccc(-n2nnnc2C2(N3CCOCC3)CCCCC2)c1,0,0.16740341,22965 -29055,COc1ccc(CCNC(=O)Cc2cc(OCc3ccccc3)c(OC)cc2[N+](=O)[O-])cc1OC,0,0.18476708,21429 -29067,CCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCC(C)C2,0,0.16998181,22739 -29069,C=CCC1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C,0,0.7755487,409 -29083,O=C1CCCC(NCCCCCCNC2=C([N+](=O)[O-])C(=O)CCC2)=C1[N+](=O)[O-],0,0.4132836,6650 -29094,COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1,0,0.73014665,694 -29110,CCOc1ccc(NC(=O)c2cccc(OC(=S)N3CCC(C)CC3)c2)cc1,0,0.35338497,9229 -29113,CC1(C(=O)NCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br,0,0.2919027,12631 -29119,O=C1/C(=C\c2ccc(Br)o2)SC(=Nc2ccccc2)N1c1ccccc1,0,0.6658439,1272 -29121,COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1,0,0.70292,910 -29129,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,0,0.6814263,1119 -29137,O=C(Nc1ncccc1Cl)C(Sc1ccccc1)c1ccccc1,0,0.25069675,15692 -29165,CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1,0,0.1916282,20810 -29167,O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1,0,0.4700639,4928 -29185,Nc1ccc(C(=O)N/N=C2\CCCc3c2[nH]c2ccccc32)cc1,0,0.78391653,369 -29196,O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.66935074,1232 -29207,CC(Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C/c1ccco1,0,0.31930423,11006 -29214,N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1,0,0.70128185,923 -29221,O=C(CSCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2ccccc12,0,0.14914334,24630 -29231,Cc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1,0,0.59935594,2151 -29238,Cc1cccc(OCCNC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1,0,0.5594769,2837 -29240,CC1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl,0,0.29660192,12341 -29247,Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1,0,0.3279623,10493 -29249,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc2ccccc2c1)CC3,0,0.74662626,580 -29256,Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1sc2c(c1C#N)CCCC2,0,0.49594763,4208 -29257,Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,0,0.78037256,379 -29263,CC(NC(=O)C(=O)NN=C1CCCCCCCCCCC1)c1ccccc1,0,0.20563845,19482 -29266,CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCC(C)C2,0,0.16290237,23345 -29269,O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1,0,0.27145588,14127 -29281,O=C(Nc1cccc2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,0,0.43812934,5841 -29286,C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.34511766,9574 -29289,CC1(C)CC(=O)c2c(nc(SCC(=O)Nc3nsc(-c4ccccc4)n3)c(C#N)c2-c2ccccc2)C1,0,0.3976356,7261 -29299,Cn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S,0,0.5823229,2438 -29315,Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1,0,0.31309843,11355 -29321,COc1ccc2c(c1)c(C(O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C,0,0.51658165,3716 -29327,CC1=CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32,0,0.6679231,1252 -29328,CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1,0,0.53971434,3223 -29333,Nc1c(C(=O)NCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,0,0.7542475,542 -29348,N#Cc1c(-c2ccncc2)c2c([nH]c1=S)CCCC2,0,0.58338374,2415 -29358,CC(CNCC1CCCO1)COc1cccc2ccccc12,0,0.27634913,13784 -29379,Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1,0,0.77028483,433 -29381,COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1,0,0.39850423,7224 -29383,S=c1[nH]nc(CSc2nc3ccccc3s2)n1C1CCCCC1,0,0.16209006,23420 -29403,Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12,0,0.5087097,3895 -29411,N#Cc1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N,0,0.5603824,2828 -29445,O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.42226166,6332 -29457,Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3,0,0.7129956,828 -29476,COc1ccc2c3c(cccc13)N(C)N=C2C,0,0.56403846,2771 -29485,O=c1c(C(c2c(O)nc3n(c2=O)CCS3)c2cccc3ccccc23)c(O)nc2n1CCS2,0,0.38601238,7733 -29489,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12,0,0.32622644,10588 -29496,CC(=O)Nc1nc(SCc2cccc3ccccc23)n[nH]1,0,0.32984808,10366 -29511,CSc1nc(NCc2ccccc2)c2c3c(sc2n1)CN(C)CC3,0,0.36481276,8659 -29520,CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2n[nH]c(=S)n32)C1,0,0.35640442,9076 -29530,O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccc(O)cc1,0,0.62983316,1707 -29550,CN1C(=O)NC(c2ccccc2)C2=C1CN(c1ccc3ccccc3c1)C2=O,0,0.45440713,5391 -29556,CN1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1,0,0.33059293,10333 -29560,Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,0,0.9354782,31 -29571,COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OC(=O)c1ccccc1,0,0.3650329,8644 -29586,O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(Cc2ccccc2)CC1,0,0.31956103,10978 -29590,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1,1,0.20409063,19622 -29593,O=[N+]([O-])c1cccc(/C=C/c2nc(C=Nc3ccc4ccccc4c3)c(O)o2)c1,0,0.79027826,335 -29596,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.095455825,28231 -29607,CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NC3CCCC3)cc21,0,0.25988555,15021 -29609,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1,0,0.14073673,25312 -29615,NC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3,0,0.18262309,21615 -29616,Cc1cc(C)c2c(N)c(S(=O)c3ccc(C(C)(C)C)cc3)sc2n1,0,0.725243,731 -29619,O=C(NC1CCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.2664916,14521 -29622,O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(N2CCCCCC2)s1,0,0.1039479,27804 -29628,O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1cccnc1,0,0.20758858,19310 -29640,CCOc1ccc(-c2cc(CCCC(=O)NCc3ccc(C)cc3)no2)cc1,0,0.42616856,6188 -29652,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21,0,0.13174982,26011 -29653,O=C(c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1)N1CCc2ccccc21,0,0.41480556,6593 -29658,O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1,0,0.36359745,8734 -29664,O=C(NC1CC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1,0,0.22488798,17770 -29686,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCn2c1nc1ccccc12,0,0.07468585,28988 -29691,Nc1cc(=O)nc(SCC(=O)Nc2cccc3ccccc23)n1CCc1ccccc1,0,0.38443786,7803 -29699,O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCC1CCCO1,0,0.1500138,24551 -29707,CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC,0,0.18424594,21476 -29708,O=c1[nH]c2cc(Br)cnc2nc1/C=C(\O)c1ccc(F)cc1,0,0.7224326,751 -29711,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.12392529,26579 -29720,CCN(CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(=O)[nH]c2c1)c1ccccc1,0,0.3739208,8239 -29722,O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.29496482,12441 -29726,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.17271565,22484 -29733,Clc1ccc(Nc2nc(C3CC3)cs2)cc1,0,0.2886193,12886 -29734,O=C(CCS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.25211078,15587 -29759,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CNC(C)=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12533578,26454 -29763,CN(C(=O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O)C1CCCCC1,0,0.28394285,13240 -29783,Cc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1,0,0.23836896,16647 -29785,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NCc3ccccn3)c3ccccc3)ccc2n(C)c1=O,0,0.058893736,29333 -29789,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NC3CCCCC3)c3ccccc3)ccc2n(C)c1=O,0,0.050419636,29432 -29795,NC(=O)C1CCN(C(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)CC1,0,0.08579764,28614 -29852,O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO,0,0.53895944,3242 -29854,O=[N+]([O-])c1ccc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)cc1,0,0.44780508,5573 -29866,O=C(CSC1c2ccccc2C(=O)N1c1ccccc1)N1CCOCC1,0,0.06362157,29230 -29893,CSc1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCC2)s1,0,0.33132607,10306 -29906,CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1,0,0.29037693,12749 -29907,Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1,0,0.4181367,6475 -29927,CN(C)/C(CN1CCOCC1)=C1\N=C(c2ccccc2)OC1=O,0,0.20889473,19213 -29935,CC1(C)CN(c2ccccc2)N(Cc2ccc(F)cc2)C1=O,0,0.3125373,11391 -29939,COc1ccc(-c2cc(CNC(=O)CN3CCN(C)CC3)on2)cc1,0,0.23151681,17203 -29954,O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.17972341,21882 -29971,O=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.32860756,10446 -29981,Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1,0,0.49101797,4356 -29983,Cc1cccc(-n2cnc(C(=O)NC3CCCCCC3)c2)n1,0,0.16103935,23531 -29992,O=C(NCc1cccnc1)c1cccnc1Sc1ccc(Cl)cc1,0,0.34057865,9818 -29995,O=S(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,0,0.21865153,18331 -30025,Cn1nc(C(F)(F)F)c2cc(C(=O)NC3CC3)sc21,0,0.26608095,14552 -30029,COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)c(Cl)c1,0,0.6290286,1716 -30048,COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1,0,0.24668302,15997 -30068,CN(C)/C(CN1CCCCC1)=C1\N=C(c2ccccc2)OC1=O,0,0.23374201,17027 -30078,Cc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1,0,0.47811532,4712 -30085,c1ccc(-c2ccc(-c3csnn3)cc2)cc1,0,0.44989407,5512 -30086,O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.34714875,9491 -30090,CCOC(=O)c1cc(C#N)c(N2CCCCC2)nc1-c1ccccc1,0,0.47852182,4701 -30091,c1ccc2cc(-c3csnn3)ccc2c1,0,0.39680475,7290 -30092,O=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1,0,0.17000203,22738 -30118,COC(=O)c1sccc1-n1cccc1C(=O)N1CCOCC1,0,0.09592202,28210 -30125,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2,0,0.63099027,1689 -30139,Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccncc1,0,0.3003553,12126 -30144,COC(=O)Cc1c(O)ccn(Cc2cccc3ccccc23)c1=O,0,0.29097748,12709 -30154,CC(=O)/C(=C/Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.5542498,2950 -30166,CSc1nc(Oc2ccc3ccccc3c2)c2sccc2n1,1,0.62756515,1734 -30195,Cc1ccc(Oc2ccc(/C=N/OCc3ccc(Cl)cc3Cl)cn2)cc1,0,0.7412889,622 -30206,O=c1nc2ccccc2c2n1CC(CN1CCN(Cc3ccccc3)CC1)N2,0,0.38981867,7566 -30216,O=C(Cn1cncn1)NCc1cccc2ccccc12,0,0.09784092,28118 -30219,CC(=O)/C(=C\Nc1ccc(OCc2ccccc2)cc1)c1ccccc1,0,0.47430503,4815 -30285,O=c1c(-c2ccccc2)nc(-c2ccccc2)cn1O,0,0.55834824,2862 -30292,CCOC(=O)CN1C(=O)C2Cc3ccccc3CN2C1=S,0,0.2423099,16321 -30294,COc1ccc(-c2cc(CNC(=O)CN(C)Cc3ccccc3)on2)cc1,0,0.34614596,9547 -30324,C/C(=N\OC(=O)c1ccccc1)c1cc(-c2ccc(Cl)cc2)no1,0,0.4289732,6107 -30351,O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(OC(F)(F)F)cc1,0,0.66928256,1233 -30353,O=C(Nc1ccsc1C(=O)N1CCCCCC1)c1ccccc1,0,0.24033587,16473 -30369,O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1,0,0.32525164,10634 -30386,COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccsc5)cnn34)C(=O)N1CC2,0,0.7031064,908 -30408,O=C(c1ccc(-n2cccc2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.19824646,20177 -30411,O=C(NCc1ccco1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.20967714,19151 -30435,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(NC(=O)C2CC2)c1,0,0.23824234,16656 -30444,O=C(NCCc1ccccn1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.15751499,23848 -30447,O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1,0,0.20250528,19769 -30448,O=C(NCC1CCCO1)c1cc(C(=O)C2CC2)c[nH]1,0,0.202906,19733 -30479,C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C,0,0.35094678,9327 -30493,N#Cc1c(Oc2ccc3ccccc3c2)sc(C(=O)c2ccccc2)c1N,0,0.7548566,539 -30495,O=C(NCc1ccncc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.22423874,17823 -30496,CN(C(=O)Nc1ccc(Cl)cc1)c1c2c(nn1C)CCCC2,0,0.21898936,18302 -30529,O=c1cc(O)c2c(=O)n(C3CCCCC3)c3ccccc3c2o1,0,0.4191692,6431 -30536,CN(C)/C=C1\C(=O)N(c2ccc(Oc3ccccc3)cc2)CS1=O,0,0.37536362,8181 -30565,CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1,0,0.46289346,5133 -30600,Cc1ccc(S(=O)(=O)O/N=C2/CCCc3occc32)cc1,0,0.602921,2098 -30620,Cc1cc(C)c2c(-n3cccc3)c(NC(=O)OCc3ccccc3)sc2n1,0,0.5329669,3339 -30649,Clc1ccc(Cc2ccc(SCc3ccccc3)nn2)c(Cl)c1,0,0.21073532,19048 -30699,COc1cc(CNCc2ccco2)ccc1OCc1ccccc1,0,0.31011742,11527 -30711,O=C(NC1CCCCC1)NC1CCN(C(=S)NCc2ccco2)CC1,0,0.2592079,15066 -30720,Cc1cc(C)n(-c2nc3nonc3nc2Nc2cccc(C)c2C)n1,0,0.5177256,3693 -30722,O=C(CCc1ccccc1)NNC(=O)C1CCCCC1,0,0.09831006,28090 -30728,CC(=O)N1C(Nc2ccc(Cl)cc2)CCN1c1ccccc1,0,0.28033507,13491 -30750,Cc1cc2nc(SCC(=O)N(C)C)c3c(c2cc1C)CCCC3,0,0.5390203,3241 -30751,COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)c2ccccc2)cc1,0,0.30470526,11852 -30760,O=C(N/N=C/c1cccnc1)C(O)(c1ccccc1)c1ccccc1,0,0.36440554,8677 -30765,COc1ccc(C(=O)NNC(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC,0,0.40447775,6999 -30773,O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1,0,0.07507765,28979 -30778,CCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccncc2)s1,0,0.30730867,11699 -30779,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1cccs1,0,0.18476152,21432 -30812,O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1,0,0.13249758,25957 -30829,O=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21215422,18918 -30839,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.2850618,13156 -30841,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1cccc2ccccc12,0,0.2684476,14358 -30849,O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21,0,0.23159605,17198 -30868,O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12,0,0.60905796,2016 -30872,Cc1occc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1,0,0.23503332,16924 -30891,COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1,0,0.28734973,12984 -30928,O=C(CSc1nnnn1-c1cccnc1)Nc1ccc(OCc2ccccc2)cc1,0,0.23688081,16763 -30944,O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21,0,0.6262682,1747 -30971,Brc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1,0,0.50536716,3975 -30975,CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)C=Cc2ccccc21,0,0.27836093,13627 -30989,O=C(NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1,0,0.118854366,26899 -30995,O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1,0,0.23949052,16538 -31016,N/C(=N\OC(=O)C1CCCCC1)c1ccccn1,0,0.14725587,24787 -31043,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.48074985,4642 -31047,O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12,0,0.39042372,7536 -31050,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1,0,0.24699657,15974 -31061,CCC1=NN(C(=O)C(=O)NCCc2ccccc2)C(O)(C(F)(F)F)C1,0,0.2746632,13902 -31062,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)NC12CC3CC(CC(C3)C1)C2,0,0.3716676,8331 -31068,CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12,0,0.46041173,5211 -31092,O=C(Cc1cccc2ccccc12)NNC(=O)c1cccs1,0,0.25846332,15124 -31102,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccncc1,0,0.51016325,3860 -31106,O=C1N/C(=N/Nc2ccccc2)S/C1=C\c1ccccc1,0,0.6918317,1011 -31123,COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1,0,0.7258565,725 -31134,CC(NC(=O)C(=O)NN=C1CCCCCCC1)c1ccccc1,0,0.19747925,20233 -31143,O=[N+]([O-])C12CN(Cc3ccccc3)CN(CN(Cc3ccccc3)C1)C2,0,0.28930122,12829 -31161,N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1,0,0.7284935,699 -31168,CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1,0,0.32490328,10659 -31174,Clc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1,0,0.6567593,1360 -31176,FC(F)(F)c1nc(-c2ccncc2)ncc1-c1nnnn1-c1ccccc1,0,0.41275483,6677 -31187,O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1,0,0.68604976,1081 -31189,O=C(NNC(=O)c1cccnc1)Nc1cccc2ccccc12,0,0.22254255,17970 -31201,COC(=O)c1ccccc1N/C=C1\CCc2c(c(C)nn2-c2ccccn2)C1=O,0,0.62090343,1832 -31236,Cc1cc(C)nc(SCCC(=O)Nc2cccc3ccccc23)n1,0,0.37919748,8018 -31259,CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccccc1,0,0.14635336,24859 -31260,O=C(CC(=O)NN=C1CCCC1)NCCc1ccccc1,0,0.14788744,24725 -31264,O=C(Nc1ccc2ccccc2c1)c1onc2c1CCCC2,0,0.392794,7437 -31271,O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1,0,0.26584098,14568 -31280,O=S(=O)(C=C(c1ccccc1)c1ccccc1)c1ccccc1,0,0.4336031,5983 -31281,O=C1Oc2ccccc2C2(O)C3CCCCCC3C12,0,0.32747677,10522 -31287,CC(NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)cc1)c1ccccc1,0,0.30208725,12025 -31290,COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3)CC2)cc1,0,0.3633978,8752 -31300,CC1(C)CC(=O)C/C(=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)C1,0,0.24363963,16220 -31303,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1,0,0.75684166,521 -31323,O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.31728017,11123 -31325,Cc1ccc(C)c(NC(=O)C(C)CC2COCCO2)c1,0,0.24080674,16434 -31342,CCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1,0,0.13605693,25672 -31351,Cc1cccc(C(=O)NC(NCCc2ccccc2)C(Cl)(Cl)Cl)c1,0,0.19023858,20931 -31373,C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1,0,0.57662064,2537 -31385,COc1ccc(NC(=O)O/N=C2/CCCc3ccc(OC)cc32)cc1,0,0.5867909,2351 -31388,CN=C1S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C,0,0.5734676,2598 -31416,c1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1,0,0.4546612,5383 -31447,COc1cccc2cc3c(=O)oc4ccccc4c3nc12,0,0.79156613,328 -31451,O=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)NC1CCCCC1,0,0.38556775,7746 -31473,CN(C(=O)CC(NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.25483182,15394 -31475,O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1,0,0.18326531,21564 -31477,Cc1ccccc1C(=NC(=O)c1ccccc1)c1ccccc1,0,0.58095926,2463 -31486,Clc1ccc(NC2(c3nnnn3C3CCCCC3)CCCCC2)cc1,0,0.13300155,25924 -31493,Cc1ccc(OC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1,0,0.5200586,3647 -31501,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/c1c(F)cccc1Cl,0,0.17609897,22203 -31502,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1,0,0.16004379,23623 -31509,COc1ccc2nc(/N=C/c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)sc2c1,0,0.5019303,4054 -31510,O=C(Nc1nc(C2C3CC4CC(C3)CC2C4)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O,0,0.51534,3744 -31516,CCCCn1nc2cc(C(=O)NCC3CC3)ccc2c1OCC,0,0.20719798,19338 -31546,Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2cccc3ccccc23)c(C)c1,0,0.28644332,13061 -31565,COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.537668,3262 -31566,O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1cccc2ccccc12,0,0.3164628,11160 -31571,COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cccc3ccccc23)cc1,0,0.7594937,501 -31579,O=C(NN=C1CCCCCC1)c1cc(-c2ccccc2)nc2ccccc12,0,0.6475242,1468 -31613,O=C(NC1CCc2ccccc21)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.44158223,5755 -31630,CCCCn1nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1OCC,0,0.21026078,19096 -31635,O=C(NCc1cccs1)c1cccc(Nc2nc3ccc(Br)cc3[nH]2)c1,0,0.74312586,603 -31655,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1,0,0.13271487,25943 -31672,COc1cccc(/C=N/n2nnc3c(cnn3-c3ccccc3)c2=O)c1,0,0.2754275,13854 -31673,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1,0,0.7884007,349 -31682,O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCCN1CCOCC1,0,0.16223046,23405 -31700,O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1,0,0.8185665,216 -31701,O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1,0,0.22546448,17714 -31704,O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1,0,0.58283436,2430 -31707,CN(C)c1ccc(/C=N/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc1,0,0.86069465,112 -31709,O=C(CC1SC(=O)N(Cc2cccc3ccccc23)C1=O)Nc1nccs1,0,0.30097717,12090 -31736,O=C(Cc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1)NCCc1cccs1,0,0.65770566,1349 -31737,O=C(NCc1ccco1)c1cccc(Nc2nc3ccc(Br)cc3[nH]2)c1,0,0.73035586,692 -31738,O=C(NCC1CC1)c1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1,0,0.74033797,630 -31747,Cn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O,0,0.35640973,9075 -31750,Cc1cccc(-c2nnn(Cc3nnc(NC(=O)c4ccccc4)s3)n2)c1,0,0.44624785,5616 -31752,COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.62896395,1718 -31753,O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(-c2ccccc2)cc1,0,0.55854636,2856 -31757,Clc1ccc2[nH]cc(-c3nnnn3-c3ccc4ccccc4c3)c2c1,0,0.7855983,359 -31758,O=C(NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3)c1ccc(Br)cc1,0,0.79441744,309 -31760,O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O,0,0.63861656,1582 -31761,O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc2c(c1)OCO2,0,0.121972725,26701 -31771,NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2cnccn2)CC1,0,0.07918805,28858 -31780,Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1,0,0.7231201,743 -31791,O=C(NCC1CCCO1)c1onc(CSc2cccc3ccccc23)c1C(=O)O,0,0.17408818,22365 -31836,O=C(NCC1CCCCC1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.28356683,13276 -31838,O=C(NCc1ccc2c(c1)OCO2)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.44199303,5742 -31840,O=C(NCC1CCCO1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2,0,0.28322995,13304 -31869,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1,0,0.18064599,21792 -31873,C/C(=N/NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,0,0.24414104,16184 -31914,O=C(NN=C1CCCCCCC1)C(=O)NC1CCCCC1,0,0.17397955,22377 -31920,Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1,0,0.6739088,1194 -31921,CCOC(=O)c1sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)nc1C,0,0.3583567,8986 -31923,O=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2,0,0.2129805,18836 -31933,O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1cccc2ccccc12,0,0.18940355,20993 -31955,S=C(c1ccccc1)N(c1ccccc1)c1ccccc1,0,0.42199945,6344 -31958,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC(C=O)=C2Cl,0,0.51507384,3750 -31959,C(#Cc1ccc(C#CCN2CCCC2)cc1)CN1CCCC1,0,0.22266524,17958 -31962,O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=S)NCc1ccco1,0,0.30474564,11849 -31966,O=C(NC1CCCC1)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1,0,0.094394535,28277 -31968,O=C(NCC1CCCO1)C(c1cccnc1)N(C(=O)Cc1cccs1)c1cccnc1,0,0.06890119,29124 -31988,CCn1c(N2CCN(C(=S)NCCc3ccccc3)CC2)nc2ccccc21,0,0.32804143,10486 -31991,Cc1cc2nc(CCN(C(=S)NCC(C)C)C3CCCC3)[nH]c2cc1C,0,0.3235427,10742 -32003,Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1,0,0.705827,886 -32008,CC1CC(NC(=O)c2ncn[nH]2)CC(C)(C)C1,0,0.2066555,19392 -32011,Cc1ccc(-c2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1,0,0.30145106,12062 -32014,O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.42325306,6292 -32016,O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1,0,0.14353882,25091 -32033,Cc1ccc(N=C/C(C(=O)C(F)(F)F)=C(\O)c2cccs2)cc1,0,0.42655107,6173 -32034,C/C(=C\C(=O)c1ccccc1)NNc1nc2ccccc2s1,0,0.694231,990 -32058,N/C(=N\OC(=O)C1CCCCC1)c1cccnc1,0,0.14062545,25328 -32059,N/C(=N\OC(=O)CC1CCCCC1)c1ccccn1,0,0.2868195,13031 -32060,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1,0,0.22856928,17469 -32071,C#CCSc1nncn1C(=O)/C=C/c1ccccc1,0,0.32962346,10384 -32076,CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C1COc2ccccc2O1,0,0.1572742,23876 -32112,COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1,0,0.14960316,24586 -32114,O=[N+]([O-])c1cccc(-n2nnnc2CN2CCCCCC2)c1,0,0.28413153,13228 -32127,O=c1c2ccccc2nc(-c2ccc(-c3ccccc3)cc2)n1-c1ccncc1,0,0.4527179,5434 -32145,O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1,0,0.24069253,16446 -32152,O=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2,1,0.75294936,548 -32158,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)COc3cccc(C)c3)s2)cc1,0,0.33966795,9854 -32161,Cc1nc2ccc(S(=O)(=O)c3ccc4nc(C)[nH]c4c3)cc2[nH]1,0,0.8510813,136 -32169,CCOc1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1,0,0.46793535,4991 -32171,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.5747612,2577 -32175,CC1(NC(=O)N2CCOCC2)CCS(=O)(=O)C1,0,0.13617203,25666 -32181,COCCN(CC(=O)NC1CCCCC1)C(=O)c1csnn1,0,0.1841956,21482 -32205,O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1,0,0.09427156,28282 -32213,CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C#N,0,0.50310135,4027 -32222,COc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1,0,0.33330515,10189 -32227,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1,0,0.16558747,23115 -32231,c1cncc(-c2nc3c(ccc4ccccc43)[nH]2)c1,0,0.7122663,833 -32232,NC(=NC(=O)c1ccccc1)N1CCOCC1,0,0.17727336,22096 -32247,CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C,0,0.3595685,8922 -32248,COc1ccc2c(c1)N(C)/C(=C1/SC(=NCc3ccccc3)N(c3ccccc3)C1=O)S2,0,0.6080647,2032 -32251,Cc1cccc2cc3c(N)c(C(=O)Nc4ccc(N5CCOCC5)cc4)sc3nc12,0,0.8772479,79 -32262,O=C(Nc1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.32402667,10704 -32298,N/C(=N\OC(=O)CC1CCCCC1)c1cccnc1,0,0.24600635,16047 -32304,Cn1c(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)nc2ccccc21,0,0.22416897,17829 -32310,O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccccc1)C(=O)Cc1cccs1,0,0.17031458,22701 -32312,CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.5590897,2844 -32321,O=C(CN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.24219094,16328 -32336,C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1cccs1,0,0.2092456,19186 -32340,O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccco1,0,0.6393506,1570 -32357,CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1,0,0.6561249,1367 -32365,Cc1cc(=O)n(C)c(=O)n1CCCCCOc1cccc([N+](=O)[O-])c1,0,0.4301311,6073 -32381,Clc1ccc(/C=N/NC(=Nc2ccccc2)c2ccccn2)c(Cl)c1,0,0.7136867,821 -32382,COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1,0,0.34759438,9474 -32388,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.19491751,20483 -32390,N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1,0,0.59875757,2162 -32395,O=C1N/C(=N/NC(=O)c2cccc3ccccc23)S/C1=C\c1ccccc1OCc1ccccc1,0,0.63489234,1634 -32430,COc1ccc(CN(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1,0,0.2760277,13810 -32437,CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1,0,0.3637883,8719 -32445,O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1cccs1,0,0.18738395,21184 -32459,O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12,0,0.40544185,6949 -32481,Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)o1,0,0.3416144,9759 -32491,CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C1CC1,0,0.4320453,6024 -32498,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cccs1,0,0.32339603,10758 -32504,O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1,0,0.14440732,25020 -32511,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C31CCCC1,0,0.62456334,1774 -32519,O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)nc1,0,0.6238271,1787 -32538,N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1,0,0.201235,19898 -32543,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.24229747,16322 -32546,O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C4CC34)C12,0,0.22715847,17587 -32550,O=C(Cc1ccccc1)NC(NCCc1ccccc1)C(Cl)(Cl)Cl,0,0.27055895,14200 -32554,N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1,0,0.69772536,958 -32570,Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)COc3ccccc3)cc12,0,0.4098129,6777 -32573,c1cncc(-c2nc3cc4ccccc4cc3[nH]2)c1,0,0.4885948,4440 -32579,O=C1OC(Nc2ccc3ncccc3c2)c2ccccc21,0,0.7199459,772 -32605,CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1,0,0.5137772,3779 -32616,O=C(OCc1ccccc1)N1CCOCCOCCN(C(=O)OCc2ccccc2)CCOCCOCC1,0,0.24816734,15879 -32626,COCn1c(=O)c2c(nc(SC3=NCCS3)n2Cc2ccccc2C)n(COC)c1=O,0,0.19209617,20758 -32648,Cc1sc2c(c1C)C(c1ccc(C(C)(C)C)cc1)=NCC(=O)N2CC(=O)Nc1nccs1,0,0.2189052,18310 -32651,c1ccc(-n2nnnc2NC2CCCCCC2)cc1,1,0.25246003,15556 -32653,O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1,0,0.30092245,12094 -32657,CC(C)c1nc(SCC(=O)N2c3ccccc3CC2C)c2ccccc2n1,0,0.24039526,16464 -32658,O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2,0,0.5969495,2187 -32659,O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2,0,0.46464592,5075 -32662,O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCC1,0,0.17611536,22199 -32683,COc1ccc(N(C(=O)Cn2cnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,1,0.18702002,21219 -32691,Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C(/C(=O)O)c4ccccc4)cc3)CC2)c1,0,0.48121244,4629 -32692,O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1nc2c(s1)CCCC2,1,0.5125541,3813 -32699,CN(C(=O)CSc1nc(C2CC2)nc2ccccc12)c1nc(-c2ccccc2)cs1,0,0.52339166,3566 -32703,CC(NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.07859629,28874 -32706,O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2,0,0.31281337,11377 -32737,CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N,0,0.83563423,172 -32739,O=[N+]([O-])c1ccc(C(=Nc2cccc3ccccc23)N2CCOCC2)cc1,0,0.32058468,10921 -32753,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C(=O)NCC3CCCO3)c3c[nH]c4ccccc34)n2)cc1,0,0.077869974,28900 -32776,O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccncc1,0,0.3965133,7301 -32794,CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccc2ccccc2c1,0,0.7555574,531 -32799,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3cccs3)N2C=C1,0,0.21051711,19070 -32801,O=C(NCc1ccccc1)C(c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.12025077,26804 -32805,COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)COc3c(C)cccc3C)c2)cc1,0,0.59981966,2147 -32813,Cc1sc2nc(C3CCCCC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.45233965,5454 -32817,Cc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CC3)cc2c1,0,0.4146785,6599 -32821,O=C(NC1CCN(C(=S)NCc2ccco2)CC1)C1CCCCC1,0,0.21204318,18929 -32837,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,0,0.4789558,4684 -32866,O=C(CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,0,0.13988982,25394 -32872,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccco1,0,0.63759214,1597 -32875,CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21,0,0.6851598,1091 -32889,Cc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1,0,0.52962,3423 -32891,O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc2ccccc12,0,0.34867617,9417 -32892,O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)c1ccccc1,0,0.49439305,4253 -32898,O=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccs1)Nc1ccc(F)cc1,0,0.15399669,24195 -32916,O=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCCc1ccccc1,0,0.23011534,17333 -32920,O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21,0,0.172218,22530 -32926,O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCC1,0,0.2643006,14670 -32928,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1,0,0.1903024,20923 -32932,CC12CCC(c3nnc(SCC(=O)Nc4cccc5ccccc45)nc31)C2(C)C,0,0.08928533,28490 -32933,Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C,1,0.536263,3292 -32951,COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)c1ccccc1)CC2,0,0.5878054,2339 -32972,COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1,0,0.24751307,15933 -32980,O=C(COc1ccc2ccccc2c1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0,0.18358849,21538 -32982,Clc1ccc(N2CCCCCC2)nn1,0,0.21050777,19072 -32990,Cc1ccnc(NCn2nnc3ccccc32)c1,0,0.30859205,11624 -33004,CCOC(=O)c1cc(CC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,1,0.5337166,3324 -33013,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccccc5C)cc4)c3n2)cc1,0,0.7107781,846 -33023,COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1cc([N+](=O)[O-])cn1,0,0.43582442,5918 -33047,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1cccs1,0,0.15392289,24198 -33067,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1,0,0.25524375,15367 -33082,O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F,0,0.4475092,5581 -33084,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O,0,0.1008032,27966 -33114,CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1,0,0.15480343,24108 -33139,N#Cc1c(-c2cccs2)nc(SCC(=O)c2cccs2)[nH]c1=O,0,0.2013529,19889 -33144,O=C(Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=O)Nc1ccc2c(c1)OCO2,0,0.4291123,6098 -33148,CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1,0,0.16667543,23028 -33152,CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.44500908,5656 -33158,CC(/C=C/C(=O)c1ccc(C)cc1)=C\c1ccccc1,0,0.7121466,834 -33159,Fc1nc(N2CCCC2)c(F)c(Oc2ccccc2Oc2c(F)c(F)nc(N3CCCC3)c2F)c1F,0,0.28228652,13371 -33163,Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1C,0,0.26379928,14708 -33172,CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1,0,0.0992583,28042 -33187,C/C(CC(=O)NCc1ccco1)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.1584001,23769 -33188,COc1cccc(C(CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1,0,0.2973704,12300 -33193,O=c1[nH]n(Cc2ccccc2)c(=O)c2ccccc12,0,0.40773782,6869 -33195,Cc1nn(CCc2n[nH]c(=S)n2C2CCCCC2)c(C)c1Br,0,0.21270296,18858 -33197,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.50508565,3985 -33199,S=C(NCc1ccco1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.20271395,19751 -33203,Cc1sc2nc(C3CC3)nc(SCC(=O)N3CCc4ccccc4C3)c2c1C,0,0.53195745,3363 -33220,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1,0,0.3109094,11485 -33223,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,0,0.5877967,2340 -33228,CC(NC(=O)C(=O)NN=C1CCCCCC1)c1ccccc1,0,0.19747925,20234 -33232,O=C(COc1cccc2ccccc12)NNC(=O)Nc1ccccc1,0,0.31679624,11145 -33243,COc1ccc(-c2nc(NC(=O)CSc3nnc4ccccn34)ns2)cc1,0,0.18532862,21378 -33246,Cc1cccc(C)c1NC(=O)COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccc2)c1,0,0.44513807,5651 -33247,O=c1[nH]c(SCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2ccccc12,0,0.26943743,14284 -33264,CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1,0,0.61116797,1980 -33284,CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)C1CSC(=O)C1)c1ccccc1,0,0.25478184,15398 -33298,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccncc1,0,0.1438289,25068 -33301,Cc1c(-c2ccccc2)cn2c1-c1ccc(C)n1CC2,0,0.49066412,4373 -33325,Cc1noc(C)c1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1F,0,0.13267305,25949 -33331,O=C(N/C(=C/c1ccco1)C(=O)N1CCCCC1)c1cccs1,0,0.15392289,24199 -33333,O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1ccco1,0,0.09057224,28443 -33343,CCNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1cccs1,0,0.53725195,3272 -33347,O=C(COc1ccccc1C(=O)N/N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1,0,0.7779203,392 -33362,O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1,0,0.2068497,19362 -33370,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)CNC(=O)c1cccs1,0,0.08968632,28477 -33386,O=c1[nH]c2ccccc2n2c(-c3ccncc3)nnc12,0,0.49221313,4323 -33389,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1ccccc1N,0,0.3026649,11983 -33406,CC(=O)c1ccc(OC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,0,0.23452893,16969 -33438,O=C(Nc1ccsc1C(=O)NC1CC1)c1ccccc1,0,0.21313733,18820 -33446,O=C(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl,0,0.29583338,12387 -33469,O=C(Nc1cccc(-c2cn3ccccc3n2)c1)C1CC1,0,0.3085075,11628 -33473,CN(C)/C=N/c1ncc(C(=O)c2ccc3ccccc3c2)s1,0,0.6255631,1758 -33488,COc1ccc(CN2C(=O)CS(=O)CC2=O)cc1OC,0,0.18426035,21474 -33512,O=C(NCCCn1ccnc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.18254197,21624 -33549,Cc1cc(N2CCN(c3ccccn3)CC2)n2cc(-c3ccccc3)nc2n1,0,0.40759712,6877 -33561,Cc1cccc(-n2cnc(C(=O)Nc3cccnc3)c2)n1,0,0.2084224,19253 -33571,COC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1,0,0.41375557,6637 -33572,Cc1cc(N2CCN(C)CC2)n2cc(-c3ccc(F)cc3)nc2n1,0,0.27281833,14046 -33574,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc2ccccc2c1,0,0.5902756,2294 -33595,CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1,0,0.3015669,12056 -33609,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NC2CC2)c1,0,0.389765,7569 -33639,O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1,0,0.8271499,192 -33644,O=C(/C=C/c1ncc(C(F)(F)F)cc1Cl)OCc1ccccc1,0,0.4884951,4446 -33648,O=c1c(Cc2ccc(F)cc2)c(O)ccn1C1CCCCC1,0,0.2885283,12892 -33651,Cc1nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2o1,0,0.4794041,4671 -33671,O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccccc1,0,0.5417754,3181 -33675,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(Oc2ncccn2)c1,0,0.37666005,8112 -33719,CCOC(=O)C1=NOC(CNC(=O)C2=NOC(CNC(=O)c3c(-c4ccccc4Cl)noc3C)C2)C1,0,0.28829885,12916 -33742,Cc1cc(C)n2nc(/C(C#N)=C/c3ccccc3)c(C#N)c2n1,0,0.43007734,6074 -33744,COc1cc2nc(=S)n(Cc3cccs3)c(N)c2cc1OC,0,0.5892622,2318 -33746,FC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1,0,0.5855235,2375 -33756,c1ccc(CCSc2nccn2-c2ccccc2)cc1,0,0.28138652,13428 -33767,CN1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1,0,0.24678142,15990 -33813,O=C1C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1ccccc1F,0,0.21592022,18563 -33815,COC(=O)CC(NS(=O)(=O)c1cccs1)c1cccc2ccccc12,0,0.2839606,13239 -33817,COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1,0,0.5512566,2993 -33836,Cc1ccc(C(=O)n2cc(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1,0,0.321441,10868 -33864,Cc1ccc(Cn2c(NS(=O)(=O)c3ccccc3)nc3ccccc32)cc1,0,0.47764653,4727 -33891,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)C1CCN(Cc2ccccc2)CC1,0,0.17056867,22679 -33893,COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1,0,0.74376994,597 -33903,Cc1ccc(S(=O)(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.4605921,5208 -33906,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccccc1,0,0.17821006,22022 -33988,COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1,0,0.34464884,9599 -33989,O=c1cc(N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n[nH]1,0,0.44347185,5697 -34001,COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2ccccc2)o1,0,0.690164,1029 -34038,NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1,0,0.17375812,22400 -34115,COC(=O)c1sccc1-n1cccc1C(=O)NCc1ccccc1,0,0.2508048,15688 -34121,C=CCSC1=Nc2sccc2C2=NC(=O)CN12,0,0.3556701,9107 -34124,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1,0,0.20040765,19966 -34138,Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,0,0.3893061,7599 -34182,CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3cccc4ccccc34)n2)cc1)c1ccccn1,0,0.35961345,8916 -34188,COc1ccc(-c2nc3ccc(N4CCCC4)cc3c(=O)[nH]2)cc1OC,1,0.57711107,2531 -34190,CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C2CCCN32)CC1,0,0.13651049,25646 -34192,O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12,0,0.16731355,22973 -34211,Cc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1,1,0.40502226,6969 -34228,COCc1cc(=O)[nH]c2cc(NC(=O)C3CC3)c(C)cc12,0,0.31608543,11187 -34253,Cc1ccc(S(=O)CCCS(=O)c2ccc(C)cc2)cc1,0,0.1626223,23370 -34278,O=c1cc(CSc2ccccc2)[nH]c(=S)[nH]1,0,0.16286775,23350 -34287,c1ccc(Oc2ccc(-c3ccnc4nc(N5CCN(c6ccccc6)CC5)nn34)cc2)cc1,0,0.5486429,3033 -34289,N#Cc1c(-n2ccnc2)cccc1-n1ccnc1,0,0.28552094,13121 -34293,Cc1cc(C)c2c(n1)sc1c(=O)[nH]c(SCc3ccccc3)nc12,0,0.528165,3460 -34337,Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)cc1,0,0.6225733,1811 -34368,FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCN(c4ncccn4)CC3)nc2n1,0,0.4690204,4965 -34369,CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccn(S(=O)(=O)c2cccc3ccccc23)n1,0,0.5246841,3537 -34403,N/C(=N\N=C\c1ccnc2ccccc12)SC1CC(=O)N(c2ccc(Br)cc2)C1=O,0,0.41047522,6753 -34413,COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1,0,0.094112106,28294 -34419,O=S(=O)(Cc1cnc(Cl)s1)c1ccccc1,0,0.4243369,6253 -34421,Cc1ccc(/C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=N\O)cc1,0,0.28938657,12821 -34428,O=C(Nc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1,0,0.36465397,8665 -34433,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1,0,0.31294516,11364 -34454,Cc1ccc2cn[nH]c2c1NC(=S)NC(=O)c1ccccc1,0,0.3545462,9178 -34469,c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1,0,0.54078215,3198 -34470,CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)C1=Cc2ccccc2OC1,0,0.6603356,1328 -34473,Cc1sc2nc(C3CC3)nc(SCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.46296433,5130 -34488,O=C(Nc1ccccc1)c1nnsc1S(=O)c1ccc(Cl)cc1,1,0.41837242,6457 -34501,O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1,0,0.5521173,2977 -34537,COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1,0,0.18253091,21625 -34556,O=C(O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F,0,0.6050157,2073 -34601,Nc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1,1,0.6958515,970 -34603,COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1,0,0.08629206,28600 -34604,COc1ccc(C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2)cc1,0,0.2767779,13761 -34607,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCCO2,0,0.36427477,8687 -34610,CCOc1ccc(N2C(=O)CS/C2=N/NC(=O)COc2ccc3ccccc3c2)cc1,0,0.35723305,9034 -34612,Nc1ccc(Cc2nc3c(ccc4ccccc43)[nH]2)cc1,0,0.7922728,322 -34635,Cc1cc(C)c(S(C)(=O)=O)c(S(=O)c2ccc(Cl)cc2)n1,0,0.2649059,14631 -34674,Cc1nnsc1C(=O)NC1CCCCC1,0,0.31886664,11034 -34690,CCOC(=O)c1cc(C#N)c(N2CCCC2)nc1-c1ccccc1,0,0.47852182,4702 -34702,O=S(=O)(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1,0,0.3674698,8529 -34722,O=C(CSc1nc2ccccc2s1)NNC(=O)Nc1ccc(Cl)c(Cl)c1,0,0.2982875,12254 -34726,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)sc(C(C)=O)c1C,0,0.24501064,16122 -34742,O=C(COc1ccc2ccccc2c1)NNC(=O)Cc1cccc2ccccc12,0,0.23845878,16638 -34759,O=C(O/N=C/c1cccc([N+](=O)[O-])c1)C1CC1,0,0.36467454,8663 -34761,CC(C)(C)C(=O)Cn1ncc(NC2CC2)c(Br)c1=O,0,0.38911927,7613 -34777,COC(=O)c1ccc(NC(=O)C2CC2)o1,0,0.12111728,26751 -34778,O=C(Nc1cccn2c(C(F)(F)F)nnc12)C1CC1,0,0.22776036,17537 -34809,CCOC(=O)c1nnc(-c2cccs2)nc1NC(C)C,0,0.31024602,11522 -34878,CC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O,0,0.2753147,13866 -34889,O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl,0,0.40591347,6927 -34904,O=C(O)[C@H]1CCC(=O)N1Cc1ccco1,0,0.12600403,26404 -34947,N#CC(c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.23361635,17035 -34951,CC(=O)c1cnc(SCCN2C(=O)c3ccccc3C2=O)nc1C,0,0.08048183,28804 -34954,C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1,0,0.41934636,6426 -34998,Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21,0,0.20021075,19989 -35012,O=c1c(C=Nc2ccc(Oc3ccccc3)cc2)c[nH]n1-c1cccc(Cl)n1,0,0.70582056,887 -35068,CCn1c(C(Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n[nH]c1=S,0,0.22710615,17593 -35120,Nc1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.23069914,17273 -35138,CCn1c(SC)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1,0,0.36698714,8554 -35143,Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1,0,0.48557222,4506 -35149,Cc1cccc(C)c1OC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O,0,0.41523907,6580 -35158,O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1,0,0.17221132,22531 -35176,Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C3CC3)s2)cc1,0,0.28805488,12930 -35177,S=c1[nH]nc(-c2cc3c(s2)-c2ccccc2CC3)o1,1,0.57260835,2624 -35202,COc1ccc(-c2cnn3c4c(c(C)nc23)CCN4C2CCCC2)cc1OC,0,0.47534204,4785 -35203,Cn1c2ccccc2c2cc(C(=O)N3CCN(CCO)CC3)sc21,0,0.3159233,11195 -35218,CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21,0,0.1778302,22051 -35246,O=C1CSC(c2ccccc2)N1c1nc(-c2ccc(Cl)cc2Cl)cs1,0,0.44864863,5543 -35286,Clc1ccc(-c2ccnc(Oc3ccc4ccccc4c3)n2)cc1,0,0.7218041,755 -35320,Cc1ccc(CSC2=Nc3sccc3C3=NC(=O)CN23)cc1,0,0.42409396,6261 -35325,O=C(Nc1cccc2[nH]ncc12)c1ccc(F)cc1,0,0.38291886,7868 -35337,O=C(NNC(=O)c1cccc2ccccc12)c1ccco1,0,0.34487566,9591 -35339,N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2,0,0.41675913,6534 -35343,Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1,0,0.32797536,10491 -35362,CCCCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1[N+](=O)[O-],0,0.73303217,674 -35365,C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2,0,0.5716428,2645 -35380,COc1cc(O)oc1C=Nc1ccc(Oc2ccccc2)cc1,0,0.71173656,837 -35382,O=C(NNC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1,0,0.1972707,20243 -35391,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc2ccccc12,0,0.33640337,10033 -35392,COc1ccccc1-c1cc(-c2ccccc2)nc(SC(C(N)=O)c2ccccc2)c1C#N,1,0.8519151,135 -35404,O=C(Nc1cccc2ccccc12)c1ccc(OC(=S)N2CCOCC2)cc1,0,0.30841604,11632 -35405,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1,0,0.6701514,1224 -35414,Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1,0,0.29915604,12207 -35434,C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1,0,0.47110444,4903 -35462,CN1CCCC1CCNC1C2CC3CC(C2)CC1C3,0,0.34279662,9684 -35525,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,1,0.4503103,5499 -35545,O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)cc1,0,0.6201659,1847 -35552,C=CCOc1ccc2cccc(/C=N/NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2c1,1,0.76882726,442 -35560,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccco2)C3c2ccc(OC)c(OC)c2)cc1OC,0,0.59094125,2282 -35574,O=C(/C=C/c1cccc2ccccc12)NCCC1=CCCCC1,0,0.22156018,18075 -35581,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C\C1CCCCC1,0,0.48860568,4439 -35586,O=C(/C=C/C=C/c1ccccc1)CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21,0,0.56138796,2816 -35597,O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1,0,0.19868675,20133 -35599,O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCN(c2ccccc2)CC1,0,0.5269232,3484 -35611,O=[N+]([O-])c1ccc(N2CCCC2)cc1NC(c1ccccc1)c1ccccc1,0,0.45891538,5255 -35613,COc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1,0,0.40089196,7124 -35632,COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1,0,0.2995099,12185 -35661,O=C(COc1cccc2ccccc12)NNC(=O)c1cccs1,0,0.3234215,10754 -35668,O=C(NNc1nc2ccccc2s1)C1CC1,0,0.13879396,25484 -35678,O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1,0,0.36656588,8577 -35689,O=C(CCCSc1nnnn1-c1cccc2ccccc12)c1ccc(F)cc1,0,0.35094714,9326 -35703,O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1,0,0.2777116,13682 -35740,O=C(Nc1ccccc1)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.25798845,15174 -35749,CC(CNC(=O)C(=O)NC(C)CCc1ccccc1)Cc1ccccc1,0,0.19833967,20164 -35752,CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)n1,0,0.2746585,13903 -35755,Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12,0,0.19458166,20522 -35795,Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1,0,0.480122,4652 -35802,O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl,0,0.19301997,20671 -35858,O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2cc3ccccc3cc2O1,0,0.64626503,1488 -35862,O=C(Nc1nccc(-c2cccs2)n1)c1cccs1,0,0.40403217,7013 -35885,CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21,0,0.29995844,12160 -35903,O=C1CC(c2ccccc2)CC(O)=C1C=NC1CCCCCC1,0,0.5477138,3052 -35928,CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C,1,0.47658998,4750 -35981,COc1cc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)cc2)nc(OC)n1,0,0.08939712,28487 -35998,Cc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1C,0,0.4445045,5671 -36030,O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C/c1cccs1,0,0.6519719,1415 -36043,S=C(NCc1ccccc1)NCC1COc2ccccc2O1,0,0.20389968,19636 -36045,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12,0,0.29529944,12421 -36074,C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccncc1,0,0.22061959,18141 -36079,O=C(COc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21,0,0.343027,9672 -36095,CN1CCC(=NNC(=O)C(=O)NCc2ccccc2)CC1,0,0.1799132,21863 -36106,O=C(Nc1nc(-c2ccccc2)cs1)NC1CCCCC1,0,0.36499205,8648 -36156,COc1ccc(NC2(c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1,0,0.65583795,1372 -36164,S=C(NCCc1ccccc1)NC1CCCCCC1,0,0.4568,5311 -36177,O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cc2ccccc2oc1=O,0,0.6299975,1705 -36184,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O,0,0.84678024,145 -36192,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCc1ccco1,0,0.31944346,10988 -36224,Cc1nnsc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.2837679,13258 -36226,Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1,0,0.6187745,1870 -36227,O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1,0,0.57789755,2516 -36230,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.1077826,27594 -36239,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NC1CCCCC1,0,0.27909464,13576 -36257,Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12,0,0.5042334,4001 -36279,CC(C)CC(C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O,0,0.1334985,25886 -36284,COc1ccc(C(c2c(O)cc(C)oc2=O)c2c(O)cc(C)oc2=O)cc1,0,0.54733557,3063 -36287,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.5498946,3020 -36295,O=C(NCCCN1CCOCC1)C(Sc1ccccc1)c1ccccc1,0,0.17330734,22439 -36309,Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1,0,0.4512842,5477 -36311,CC(/C=C/c1ccco1)=N\NC(=O)c1cc(C)[nH]n1,0,0.5270349,3481 -36356,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2,0,0.5778535,2522 -36360,C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccn1,0,0.26260325,14808 -36383,CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1,0,0.3375559,9954 -36395,C=CCc1cccc2cc(C(=O)NC3=C(C#N)CCC3)c(=O)oc12,0,0.67506313,1187 -36396,O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(c1ccccc1)c1ccccc1,0,0.3631379,8768 -36397,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCC2,0,0.7408729,626 -36431,COc1ccccc1/C=C1\S/C(=N/NC(=O)c2cccc(Br)c2)NC1=O,0,0.6994545,941 -36453,Cc1ncsc1CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14303003,25130 -36455,c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1,0,0.5762589,2544 -36461,C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1,0,0.25581682,15328 -36465,Cc1ccc(NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1,0,0.69696915,962 -36474,O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccnc1,0,0.5983719,2167 -36480,Cc1ccc(SCc2ccc(C(=O)NCc3ccncc3)cc2)cc1,0,0.24586383,16060 -36493,C/C(=C/Cc1c(O)cc2oc(C)cc(=O)c2c1O)COC1OC(CO)C(O)C(O)C1O,0,0.5287156,3448 -36502,CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C,0,0.15318707,24270 -36505,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2,0,0.6146396,1928 -36544,Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)n[nH]1,0,0.40481183,6985 -36551,O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1,0,0.40907612,6816 -36555,O=C(NC(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccccc1,0,0.42978412,6083 -36575,O=C(Nc1ccc2ccccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br,0,0.5085089,3900 -36581,O=C1C2(CCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2,0,0.46726954,5007 -36588,S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2,0,0.36346576,8745 -36600,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3565482,9065 -36606,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)cc2)no1,0,0.32075855,10905 -36607,Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1,0,0.7385506,643 -36625,O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.20587906,19451 -36628,COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl,0,0.22287844,17936 -36633,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc3ccccc3oc2=O)n1,0,0.33890834,9890 -36634,Nc1nc(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2,0,0.49697593,4171 -36635,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccnc1,0,0.3071894,11705 -36641,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2,0,0.5441281,3128 -36652,O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.6134356,1948 -36657,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.4618279,5169 -36663,Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c3cccc(F)c3)c(Cl)nc12,1,0.60703826,2049 -36665,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,1,0.26368707,14715 -36674,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1nccs1,0,0.19658113,20305 -36678,O=C(C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O)N1CCCCC1,0,0.1058526,27703 -36689,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.1235377,26600 -36694,Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c(C)c1,0,0.3181281,11073 -36699,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1,0,0.24902,15819 -36718,Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1,0,0.72018003,770 -36723,COc1cc2c(cc1NC(=O)c1cc(-c3cccnc3)nc3ccc(C)cc13)oc1ccccc12,0,0.5163671,3723 -36724,Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1,0,0.277722,13681 -36733,Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21,0,0.8393132,160 -36738,COc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-],0,0.50242054,4042 -36739,Cc1ccc(C(=O)COC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.21464908,18670 -36742,O=C(COc1cccc2ccccc12)NNC(=O)C1CCCO1,0,0.23520166,16910 -36757,CCOC(=O)C(Cc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)cc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O,0,0.15704705,23899 -36768,CCc1nc(-n2[nH]c(=O)c3ccccc3c2=O)c2c3c(sc2n1)CCCC3,0,0.465531,5049 -36778,O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1,0,0.093308344,28321 -36799,S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1,0,0.24363527,16221 -36800,O=C(NNC(=O)C1CCCCC1)c1cnccn1,0,0.10639943,27672 -36855,Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C,0,0.2679498,14399 -36860,N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.15764174,23832 -36876,COc1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F,1,0.7243596,736 -36878,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nnc(-c2ccccc2)s1,0,0.41316003,6660 -36889,CC1OC(Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)C(O)C(O)C1O,0,0.4042571,7008 -36890,CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)cc1,0,0.73695856,649 -36891,COc1ccccc1CCNCc1cc2c(cc1[N+](=O)[O-])OCO2,0,0.44303313,5711 -36900,CC1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1,0,0.43652344,5893 -36902,Cc1cccc(NC(=O)c2ccc(N(C)C3CCCCC3)c([N+](=O)[O-])c2)n1,0,0.4428745,5715 -36904,O=P(Cc1cccc[n+]1[O-])(c1ccccc1)c1ccccc1,0,0.3372948,9967 -36907,CN(c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCCCC1,0,0.21043889,19078 -36908,O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-],0,0.1839822,21506 -36910,CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CC1,0,0.19723792,20246 -36920,O=c1oc2ccccc2c(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-],0,0.4735597,4832 -36925,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.38697758,7705 -36929,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccnc1,0,0.65366036,1398 -36996,CC1CCN(S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1,0,0.21318097,18810 -37023,O=C(NCCOc1cccc(Oc2ccccc2)c1)c1cc(-n2cnnc2)ccc1Cl,0,0.39032337,7544 -37028,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.42300248,6304 -37034,Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1,0,0.3486268,9420 -37049,Cc1ccc(S(=O)(=O)NC(=O)CSc2nc3ccccc3s2)cc1,0,0.29288334,12573 -37062,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCCC3)c2c1C#N,0,0.47724044,4735 -37100,COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2o1,0,0.33088222,10324 -37109,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12,0,0.46024796,5216 -37111,Cc1cc(C)c(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1[N+](=O)[O-],0,0.78940433,340 -37117,COCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCCC2,0,0.33567226,10068 -37119,COc1ccc(NC(=S)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0,0.22226219,18002 -37123,Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1,0,0.22040428,18165 -37128,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC2CCCC(C1)C2=O,0,0.14734131,24776 -37134,Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1,1,0.4523823,5451 -37145,COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3,0,0.2436609,16218 -37187,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc21,0,0.2896763,12796 -37206,Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1,0,0.21471083,18666 -37216,N#Cc1c(/N=C/C=C/c2ccccc2)sc2c1CCCC2,0,0.6290544,1715 -37242,O=C(c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.49889737,4128 -37243,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1c2ccccc2Sc2ccccc21,0,0.21580064,18575 -37248,O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1,0,0.43859637,5837 -37252,O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.36757654,8524 -37256,Cc1nc2ccc(C(=O)OCc3ccccc3Br)cc2nc1C,0,0.5638742,2774 -37271,COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(CC(C)C)N3)cc1,0,0.12578775,26429 -37275,Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4cccs4)cc3)o2)cc1,0,0.38028803,7969 -37283,O=C1OC(OC2CCCCC2)(c2ccccc2)c2ccccc21,0,0.25693345,15254 -37286,Cc1cc(Nc2cccc(F)c2)n2c(n1)nc1ccccc12,0,0.54493886,3109 -37312,CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1,0,0.33279487,10220 -37333,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1,0,0.21853848,18342 -37338,O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1cccs1,0,0.34855145,9424 -37339,NS(=O)(=O)c1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1,0,0.6653846,1275 -37354,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)c2ccccc2n1,0,0.38329187,7851 -37366,S=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,0,0.31812572,11074 -37398,Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1,0,0.39081252,7525 -37409,C/C(=N/NC(=O)c1ccccc1O)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.35859042,8974 -37412,c1ccc(-c2ccc(Oc3cc(N4CCOCC4)nc(-c4ccccc4)n3)cc2)cc1,0,0.6237394,1790 -37422,O=C(NC(=S)NCC1COc2ccccc2O1)c1ccccc1,0,0.18629274,21285 -37428,CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1,0,0.74862254,566 -37430,CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCN2CCOCC2)C1,0,0.10492124,27756 -37437,Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccco3)s2)cc1,0,0.3370589,9987 -37443,Cc1coc2c1c(C)cc1oc(=O)c(Cc3ccccc3)c(C)c12,0,0.6418694,1539 -37448,O=C(CCCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.21985683,18210 -37472,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1,0,0.7343945,663 -37491,C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccccn1,0,0.5006463,4089 -37525,O=C(Cn1nnc2ccccc21)N/N=C\C=C\c1ccccc1,0,0.5239424,3554 -37573,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)CNc1ccc(C)cc1,0,0.5246383,3539 -37574,N#C/C(=C\c1cccc2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N,0,0.46802643,4986 -37580,c1ccc2c(Nc3nc4c(s3)CCCC4)cccc2c1,0,0.6476109,1467 -37590,CCc1c(C(=O)NNC(=S)NCCc2ccccc2)csc1C,0,0.3665856,8574 -37592,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccnc1,0,0.40954012,6793 -37595,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1cccc2ccccc12,0,0.59263253,2254 -37596,CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1,0,0.681493,1118 -37629,O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccccc2)cc1)Nc1cccc2ccccc12,0,0.3323444,10245 -37641,CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S,0,0.25721306,15228 -37642,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1,0,0.42965776,6085 -37650,O=C(Cc1cccc2ccccc12)Nc1ccc(-c2cc3ccccc3oc2=O)cc1,0,0.44276088,5720 -37655,CCOc1ccc(CC(=O)NNC(=S)NC2CCCCC2)cc1OCC,0,0.27192938,14106 -37676,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C2CC2)[nH]n1,0,0.647261,1472 -37684,CCc1ccccc1N1C(=O)c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C1=O,0,0.7652756,465 -37688,O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12,0,0.39694592,7285 -37738,Cc1ccccc1-c1nc2sc(-c3ccccc3)cc2c(=O)o1,0,0.7701408,434 -37747,O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C/c1cn[nH]c1-c1ccccc1,0,0.63939124,1569 -37749,O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.5519655,2980 -37763,Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])n1,0,0.55193967,2982 -37769,O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.37912747,8022 -37774,O=C(CSCc1ccccc1Cl)NNC(=O)c1ccccc1,0,0.10748357,27611 -37778,O=C(N=NC(=O)c1ccc2c(O)n(C3CCCCC3)c(O)c2c1)c1cccnc1,0,0.38553742,7751 -37779,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1,0,0.28209418,13383 -37781,O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.2725052,14072 -37807,O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1,0,0.50109327,4076 -37814,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1,0,0.15860681,23749 -37822,COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1,0,0.45735332,5291 -37826,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.46990982,4936 -37834,O=C(NCC1CCCO1)c1ccccc1NC(=O)c1cccc2ccccc12,0,0.33573544,10063 -37846,Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.53930205,3234 -37852,COc1cc2c(cc1NC(=O)CSc1ccccn1)oc1ccccc12,0,0.38334733,7848 -37855,O=C(Nc1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccccc1,0,0.42854983,6122 -37870,O=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.10697563,27636 -37875,CC1(C(=O)c2ccccc2)C2c3c(ccc4ccccc34)OC(=O)C21C(=O)N1CCOCC1,0,0.23294975,17092 -37892,O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1,0,0.19014904,20940 -37895,N=C1/C(=C/c2cccs2)C(=O)N=C2SN=C(SCc3ccccc3)N12,0,0.44051373,5788 -37927,O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc2ccccc2c1,0,0.38692844,7707 -37934,O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12,0,0.29256108,12587 -37941,O=C(Nc1ccc(Br)cc1)c1ccc(CSC2=NCCS2)cc1,0,0.29943943,12191 -37944,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.45716858,5296 -37946,Cc1ccc(SCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1,0,0.37357324,8259 -37949,CCC1(C(=O)c2ccccc2)C2c3cc(Br)ccc3OC(=O)C21C(=O)N1CCOCC1,0,0.21306379,18828 -37954,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.17200437,22557 -37955,c1ccc(-c2nc(-n3nc4ccccc4n3)nc3ccccc23)cc1,0,0.70608824,883 -37957,Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1,0,0.14678591,24832 -37961,O=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1,0,0.37129334,8344 -37965,O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCO,0,0.8699376,96 -37969,Cc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3CC=CCC3C2=O)cc1,0,0.2770968,13735 -37995,COc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12,0,0.39207825,7472 -38015,Cc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C,0,0.17495607,22309 -38020,CCCCC(CC)C1OCC(CN2CCCC2)O1,0,0.23228082,17154 -38021,Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1,0,0.61872804,1872 -38023,Cc1ccccc1CNC(=O)c1ccc(CSCc2ccccc2)cc1,0,0.22840573,17486 -38034,COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12,0,0.18703066,21217 -38051,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1,0,0.3205773,10922 -38052,O=C(CSc1cccs1)Nc1ccc2ccccc2c1,0,0.3068596,11728 -38056,O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2cc3ccccc3cc2O1,0,0.70066136,933 -38060,Cc1cc(C(=O)N=Nc2c(O)n(C(C)C)c3ccccc23)n[nH]1,0,0.40644938,6913 -38087,N/C(=N\OC(=O)CCC1CCCCC1)c1cccnc1,0,0.23620327,16820 -38091,CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1,1,0.7220318,754 -38105,O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.17745811,22082 -38117,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1,0,0.41861093,6446 -38121,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.27783254,13669 -38128,COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1,0,0.5450759,3107 -38130,Cc1cc(C(=O)N/N=C/C=C/c2ccc3c(c2)OCO3)n[nH]1,0,0.4771119,4737 -38145,N/C(=N\OC(=O)CCC1CCCCC1)c1ccccn1,0,0.30275545,11974 -38152,N/C(=N/OCC(=O)Nc1cccc2ccccc12)c1nonc1N,0,0.45270446,5436 -38160,COc1ccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1,0,0.5419443,3174 -38167,CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S,0,0.1912641,20837 -38178,c1ccc2c(CSCc3nc4ccccc4[nH]3)cccc2c1,0,0.41330922,6649 -38183,Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)Nc4nccs4)cc2)C3=O)cc1,0,0.20334673,19683 -38206,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,0,0.18197244,21676 -38207,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCCC1,0,0.3382436,9922 -38214,O=C(Nc1ccccc1)OCN1C(=O)c2ccccc2C1=O,0,0.19337383,20632 -38216,COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3cccs3)cc2)cc1,1,0.774744,413 -38219,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,0,0.25371513,15473 -38223,CCc1c(C)sc(NC(=O)C2CC2c2ccccc2)c1C(N)=O,0,0.29953673,12182 -38233,Cc1ccc2nc(SCCCCOc3ccccc3)[nH]c2c1,0,0.28148136,13424 -38250,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.4230279,6303 -38253,CCN1C(=O)C2C(C1=O)N1C(c3cccs3)C3C(=O)N(CC)C(=O)C3N1C2c1cccs1,0,0.23415674,16997 -38255,O=C1CC(c2ccccc2)CC(O)=C1C=NC1CCCCC1,0,0.53591645,3297 -38278,Cc1ccc(SCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1,0,0.29971963,12174 -38307,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1,0,0.24730712,15948 -38318,c1ccc(C(c2ccccc2)c2nc(-c3cccnc3)no2)cc1,0,0.27967218,13539 -38338,Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,0,0.71369994,820 -38348,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1,0,0.28357825,13275 -38352,O=C(CCSc1ccc(Cl)cc1)N1CCCCCC1,0,0.16604206,23075 -38366,Cc1c(C(c2cc3c(cc2Br)OCO3)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.24649571,16003 -38372,O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc2cccnc12,0,0.6353405,1626 -38378,O=C(C1CC1)N(CCN(Cc1ccccc1)C(=O)C1CC1)Cc1ccccc1,0,0.20610307,19435 -38384,CC1C/C(=N/N2C(=O)CSC2=S)CC(C)(C)C1,0,0.18417001,21485 -38387,O=C(NN1C(=O)c2ccccc2C1=O)C1CCCCC1,0,0.14252771,25175 -38392,O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)C(c2ccncc2)N1,0,0.62302315,1803 -38417,CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1,0,0.25226447,15575 -38438,O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Cl)c1,0,0.49086672,4365 -38444,O=C(NCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12,0,0.5518404,2983 -38458,CN1C(=O)/C(=N\OC(=O)c2cccc3ccccc23)c2ccccc21,0,0.61030906,1995 -38474,O=C(/C=C/c1ccccc1)NC(=S)Nc1cccnc1,0,0.53996545,3216 -38502,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nnc2ccccc21,0,0.4728165,4850 -38516,O=[N+]([O-])c1ccc(N2CCCCCC2)c(S(=O)(=O)N2CCCCC2)c1,0,0.26233137,14831 -38524,S=C(Nc1cccc2ccccc12)NN1CCOCC1,0,0.25037792,15712 -38533,COc1ccc(S(=O)(=O)NN=C2CCCC2)cc1,0,0.3606139,8869 -38551,Cc1nc(-c2cccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2)cs1,0,0.5256749,3511 -38560,CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21,0,0.7342572,664 -38565,O=C(NNc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,0,0.2551764,15373 -38568,O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12,0,0.6253291,1761 -38569,Cc1ccc(S(=O)(=O)c2nc(NCc3ccc4c(c3)OCO4)sc2Cl)cc1,0,0.2951737,12427 -38577,C=CCSc1nnc2c(n1)OC(c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2,0,0.18492235,21414 -38585,S=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.23298691,17087 -38600,O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc2ccccc2c1,0,0.41947764,6421 -38612,CCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(N4CCCC4)cc3)ccc12,0,0.2820339,13390 -38618,Cn1cccc1/C=N/NC(=O)Cn1cnc2ccccc21,0,0.44506422,5654 -38633,COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC,0,0.60131055,2125 -38650,O=C(NCCN1CCOCC1)N1c2ccccc2Sc2ccccc21,0,0.1560834,23988 -38663,CCCCc1nc(SCC(=O)Nc2ncccn2)n[nH]1,0,0.17609115,22204 -38666,Cc1ccc(C23OC(=O)C(C)(C)C2OC(=O)C3(C)C)cc1,0,0.23129275,17221 -38670,O=C(N/N=C\c1ccccn1)C1COc2cc3ccccc3cc2O1,0,0.6215055,1824 -38676,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.4917822,4336 -38682,Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1,0,0.4049196,6976 -38693,Cc1ccc(/C=N\NC(=O)C2COc3cc4ccccc4cc3O2)o1,0,0.731431,683 -38698,Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.57289934,2615 -38710,O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1,0,0.3189435,11024 -38715,O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,0,0.14559594,24926 -38730,Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc2ccccc2c1,0,0.42670125,6166 -38738,O=C(CSc1ccc(/C=N/NC(=O)c2cccc(F)c2)o1)Nc1ccccc1,0,0.535293,3308 -38748,O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1,0,0.47681576,4741 -38769,Cc1ccc(C(=O)NNC(=S)Nc2cccc3ccccc23)s1,0,0.5819756,2445 -38791,Cc1ccccc1OCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.4867402,4477 -38827,COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1,0,0.19892478,20107 -38833,O=C(N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCC1,0,0.6240551,1783 -38838,CC(=O)N(C1=C(O)c2ccccc2C(=O)C1=O)C1CCCCC1,0,0.52439785,3546 -38854,O=C(N/N=C/c1cccs1)c1cccc2cc[nH]c12,0,0.7193173,776 -38867,O=C1c2ccccc2C(=O)N1CCc1csc(NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)n1,0,0.3883472,7649 -38869,Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C,0,0.52848035,3454 -38874,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CSc1ccccn1,0,0.6224406,1813 -38899,Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.5127192,3804 -38943,Fc1cccc(Cl)c1Cc1noc(/C=C/c2ccccc2)n1,0,0.48885763,4431 -38945,COc1ccc(N=Cc2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1,0,0.7009108,928 -38957,COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1,0,0.6241342,1780 -38998,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccccc1,0,0.11519957,27138 -39001,CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2C1c1cccs1,0,0.40939617,6802 -39005,O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2cccs2)c1,0,0.5594259,2838 -39050,COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1,0,0.69542027,977 -39064,Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C,1,0.49866557,4134 -39078,CC1CC(C)CN(c2ccc(-n3cnnn3)cc2[N+](=O)[O-])C1,0,0.15599553,23997 -39082,Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1,0,0.5445694,3119 -39092,Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.55969304,2836 -39094,Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCC2)c([N+](=O)[O-])c1,0,0.53930205,3235 -39112,Brc1ccc2ncnc(Nc3cccc4ccccc34)c2c1,0,0.7611714,486 -39123,O=C(ON=C1CCSCC1)c1ccccc1,0,0.42781505,6141 -39127,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1,0,0.6385631,1584 -39134,O=C(NNC(=O)C1CCCCC1)C(=O)NC1CCCCC1,0,0.13537651,25724 -39151,O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21,1,0.85395104,125 -39155,Cc1ccc(SCC(=O)NNC(=O)C2CCCCC2)cc1,0,0.08005693,28827 -39182,CS(=O)(=O)N(CC(=O)N/N=C/c1cccc2c1OCCO2)c1ccccc1Br,0,0.521433,3605 -39193,O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)c2ccccc2C1=O,0,0.1395661,25432 -39197,COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1,0,0.40344122,7030 -39209,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1,0,0.29862627,12234 -39227,O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1,0,0.13983689,25403 -39231,Cc1cc(/C=N/NC(=O)C(=O)N2CCCC2)c(C)n1-c1cccc(Br)c1,0,0.55384505,2956 -39233,Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)n1C,0,0.22964805,17375 -39245,C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1,0,0.5155901,3737 -39261,Cc1cc(OCc2ccc([N+](=O)[O-])cc2)c2c3c(c(=O)oc2c1)CCCC3,0,0.29940292,12193 -39264,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,0,0.682967,1112 -39276,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2,0,0.47476652,4807 -39287,O=C(CCSc1ccc(Cl)cc1)NC1CCCCC1,0,0.24275014,16290 -39291,O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1,0,0.28463998,13189 -39305,Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1,0,0.72712654,717 -39306,Cc1ccc(NC(=O)c2ccc(Nc3ccccc3F)nc2)cc1,0,0.37731352,8094 -39311,Cc1nc2ccc(NC(=S)NC3CC3)cc2nc1C,0,0.31762925,11107 -39321,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,0,0.21044911,19075 -39337,O=C(NC1CCCC1)C(c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1,0,0.17031458,22702 -39339,O=C(Nc1ccccc1-c1ccccc1)NC1CC2CCCC(C1)N2CCc1ccccc1,0,0.35901868,8955 -39351,C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)Cc1cccs1,0,0.2192216,18277 -39362,CC(=O)n1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21,0,0.55581045,2916 -39394,O=C(Cc1cccs1)N(c1ccc(F)cc1)C1(C(=O)NC2CCCCC2)CCCC1,0,0.17393531,22383 -39399,CN1CCS/C1=C/C=C1/SC(=S)N(Cc2ccccc2)C1=O,0,0.5724404,2626 -39405,Cc1cc(C)nc(/N=C(\N)N2CCCCCC2)n1,0,0.22597727,17683 -39418,Cc1cc(=O)oc2cc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)ccc12,0,0.24040724,16461 -39436,O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.5096669,3873 -39440,O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2,0,0.37506032,8195 -39467,CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12,0,0.31169498,11444 -39473,Cc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)no1,0,0.09594737,28208 -39486,Cc1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc32)cc1,0,0.29520848,12426 -39498,Cc1csc(NC(=O)CSc2nc3ccccc3c3c2CCCC3)n1,0,0.41249892,6688 -39506,Cc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1,0,0.16573477,23104 -39512,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1cccs1,0,0.12447624,26527 -39530,O=C(NC(N1CCCCCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,0,0.30162233,12053 -39545,O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1,0,0.27619663,13798 -39546,Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12,0,0.6756048,1182 -39563,COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)CC21,0,0.6178945,1883 -39571,Cc1cccc(C=Nc2ccc3c(c2)oc2ccccc23)c1O,0,0.6691469,1235 -39591,CC1CCN(c2nc(/C=C/c3ccccc3)nc3ccccc23)CC1,0,0.5669176,2719 -39624,CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=S,0,0.6547102,1382 -39638,O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc2ccccc2o1,0,0.68366617,1104 -39639,O=C1N=c2ccccc2=C/C1=C\c1c(O)[nH]c(=S)[nH]c1=O,0,0.64284676,1523 -39647,O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc2c(c1)OCO2,1,0.3959978,7322 -39666,O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2nc1Cl,0,0.75623447,528 -39669,O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccc2ccccc2n1,0,0.6392761,1573 -39678,O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)n[nH]1,0,0.6777823,1162 -39685,Cc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccs4)C4C(=O)N(c5ccc(C)cc5)C(=O)C4N2C3c2cccs2)cc1,0,0.31735244,11117 -39688,COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1,0,0.09465451,28265 -39692,O=C(CNc1ccc2ccccc2c1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1,0,0.6291108,1712 -39693,O=C(/C=C\NCC(=O)c1ccccc1)c1ccc2ccccc2c1,0,0.6268493,1741 -39696,Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1,0,0.6189818,1866 -39699,COc1cc(C(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc2-3)cc(OC)c1OC,0,0.5883857,2334 -39704,COc1ccccc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl,0,0.48163158,4613 -39708,Nc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2)s1,0,0.28745773,12978 -39716,O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,0,0.35207927,9283 -39717,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1,0,0.3247454,10668 -39731,Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-],0,0.24356866,16229 -39740,NC(=O)C1CCCN(C(=S)Nc2cccc3ccccc23)C1,0,0.16819187,22885 -39747,O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Cl,0,0.38862807,7634 -39748,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21,0,0.20756039,19312 -39750,O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.83689964,167 -39764,Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.36031118,8876 -39806,O=C(CN1CCN(C(=S)NC2CCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.2912746,12684 -39809,CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C(C)C)OC2,0,0.35031947,9352 -39810,O=C(Cc1ccc(-c2ccccc2)cc1)NC(c1ccccc1)c1ccccc1,0,0.3649455,8651 -39841,O=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2,0,0.18737327,21186 -39855,O=C(N/N=C/C=C/c1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccccc1,0,0.18862768,21058 -39887,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1N(C)S(=O)(=O)c1ccccc1,0,0.28459617,13192 -39896,O=C(COc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12,0,0.39683682,7289 -39911,Cc1nn2c(CN(C(=O)CN3CCOCC3)c3ccccc3)nnc2c2ccccc12,0,0.33192426,10273 -39915,N=C(CC1CC(=O)NC(=O)C1)C1=C(O)CCCC1=O,0,0.35047096,9350 -39916,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2,0,0.35944048,8930 -39918,O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NC1CCCCCC1,0,0.16066834,23571 -39921,O=[N+]([O-])c1ccc(CCNc2cccc3ccccc23)c([N+](=O)[O-])c1,0,0.6235096,1795 -39922,O=C(Cc1cccc2ccccc12)N/N=C/C=C/c1cccc([N+](=O)[O-])c1,0,0.5213273,3608 -39930,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCC)cc1,0,0.22388029,17850 -39950,CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O,0,0.23707774,16741 -39958,Cc1nc2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc2nc1C,0,0.5408358,3196 -39967,O=C(CSc1nnc2ccccn12)Nc1cccc(-c2nc3ccccc3s2)c1,0,0.31997043,10955 -39970,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,0,0.2745374,13911 -39978,O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1,0,0.75983614,498 -39979,O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,0.48170725,4608 -39986,CC1(C)CC(C(=O)NCCC(c2ccccc2)c2ccco2)CCO1,0,0.07679051,28926 -39994,O=C(N/N=C/c1ccco1)c1ccc(N2CCCC2=O)cc1,0,0.5837979,2404 -39997,O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1,0,0.61119586,1979 -40007,CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(/N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.5415279,3187 -40008,O=C(COc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)COc3ccccc3)ccc1-2,0,0.22314562,17923 -40011,COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1,0,0.42096263,6375 -40012,O=C(Cn1cncc1-c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12,0,0.27235323,14076 -40014,S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.31192523,11430 -40016,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCCCC1,0,0.33625212,10045 -40017,Cc1cccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1,0,0.50969684,3872 -40018,Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ncccc2o1,0,0.5778962,2518 -40030,CC(=O)c1cccc(NC(=S)NCCCCc2ccccc2)c1,0,0.20604837,19439 -40043,CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2,0,0.1781112,22032 -40045,O=C(Cc1ccccc1)Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,0,0.20207842,19813 -40054,O=C(Nc1ccccc1-c1ccccc1)C(c1ccccc1)c1ccccc1,0,0.33681473,9999 -40091,O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1,0,0.6514739,1423 -40097,O=P(OCC1CC1)(c1ccccc1)c1ccccc1,0,0.30905703,11591 -40099,CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1,0,0.48094118,4638 -40120,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCC1,0,0.19054218,20899 -40133,O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1,0,0.5429738,3156 -40135,Cc1ccc(/C=N\NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1,0,0.4307084,6058 -40156,C=C1C2(C(=O)Nc3ccc(SC(F)F)cc3)CCC(C2)C1(C)C,0,0.2729851,14030 -40162,COc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1,0,0.62838846,1725 -40165,O=C1CC(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])=NN1,0,0.5588677,2850 -40167,O=C1CS/C(=N/N=C2C3CC4CC(C3)CC2C4)N1,0,0.21589988,18566 -40180,Cc1cccc(Nc2nc(N)nc(CC(=O)CSc3ccc(Cl)cc3)n2)c1,0,0.41269797,6683 -40182,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,0,0.40643358,6914 -40190,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccccc1,0,0.29307476,12559 -40197,CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1,0,0.1613783,23488 -40215,CC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1,0,0.4323044,6015 -40217,S=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2,0,0.45215404,5458 -40243,O=C(CC1S/C(=N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)NC1=O)Nc1ccccc1,0,0.67589945,1176 -40257,O=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl,0,0.2769526,13746 -40270,NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1,1,0.70676357,878 -40274,O=C(N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cncc(Br)c1,0,0.6156574,1912 -40277,O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1,0,0.5738772,2591 -40296,COc1cc(/C=C2/SC(N)=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.43308634,5997 -40334,Cc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1,0,0.486156,4495 -40338,CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C,0,0.1789277,21961 -40352,O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(C/C=C/c2ccccc2)CC1,0,0.7638193,469 -40399,O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1,0,0.42093483,6376 -40404,CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.3553116,9125 -40419,Cc1cccc(N2C(=O)CCC2=O)n1,0,0.1926213,20706 -40425,O=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.41260862,6685 -40429,S=C(NC1CCCC1)N1CCN(c2ccccn2)CC1,0,0.3737911,8248 -40430,CCCOc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC,0,0.54192954,3175 -40451,O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1cccs1,0,0.52591866,3505 -40474,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.21338344,18790 -40477,C=CCc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1,0,0.5739799,2589 -40511,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1,0,0.4527106,5435 -40517,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.45361236,5406 -40525,O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCOCC1,0,0.37573546,8163 -40534,O=C(Oc1ccc(Cl)c2cccnc12)C12CC3CC(CC(C3)C1)C2,0,0.38849238,7642 -40539,O=C(Nc1nnc(SCc2cccc3ccccc23)s1)C1COc2ccccc2O1,0,0.25553373,15350 -40623,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1,0,0.13891922,25475 -40639,O=C(Nc1ccccc1-c1ccccc1)C1CCCCC1,0,0.3123036,11405 -40645,O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc12,0,0.34888586,9410 -40672,c1ccc(-c2ncc3c(ccc4ccccc43)n2)cc1,0,0.6146273,1929 -40691,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.12615,26393 -40692,Cc1ccc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3Sc3ccccc3)n2)cc1,0,0.5003892,4097 -40705,N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2ccccc2c1,0,0.68877625,1048 -40711,Cc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(C)cc(=O)oc2c1,0,0.6515806,1421 -40712,S=C(NC1CCCCC1)N1CCN(c2ccccn2)CC1,0,0.37879393,8035 -40721,CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12,0,0.54636085,3079 -40729,CC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(CC(C)C)c(=O)[nH]c2=O)N1,0,0.24976413,15759 -40733,N/C(=N\OC(=O)CCC1CCCC1)c1ccccn1,0,0.318224,11069 -40752,O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1,0,0.38597435,7736 -40768,O=C(CSc1nnnn1-c1ccccc1)N1N=CCC1c1ccccc1,0,0.11310523,27279 -40774,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc2ccccc2c1,0,0.21383652,18752 -40814,NC1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)S1,0,0.765446,462 -40815,COc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-],1,0.43443978,5959 -40816,O=C(/C=C/c1cccs1)Nc1cccc(NC(=O)/C=C/c2cccs2)n1,0,0.6725337,1207 -40818,CC12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)C1C1c3ccccc3C2c2ccccc21,0,0.28660464,13049 -40829,O=C(COc1ccccc1)NCC(=O)N/N=C/C=C/c1ccccc1,0,0.23283786,17101 -40830,COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2cccc3ccccc23)c1,0,0.71090376,844 -40838,COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c1[N+](=O)[O-],0,0.719903,773 -40850,Cc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,0,0.34715983,9490 -40874,O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1,0,0.21796133,18388 -40875,O=C(CSc1cccs1)Nc1cccc2ccccc12,0,0.26351723,14729 -40885,Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc(C)n1,0,0.1352241,25745 -40913,O=C(NC1CCCCC1)c1ccccc1-c1ccccc1,0,0.29657963,12344 -40926,O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.7925097,320 -40927,O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.35934705,8938 -40935,O=C1/C(=C\c2ccccc2Cl)SC(=S)N1CCC(=O)N1CCCc2ccccc21,0,0.54189706,3176 -40950,Cc1ccc(NC(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1Cl,0,0.49482897,4239 -40970,CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)NC(=S)N1,0,0.64249235,1531 -40974,N/C(=N\OC(=O)CCC1CCCC1)c1cccnc1,0,0.23620327,16821 -40990,Cc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1,0,0.28276744,13340 -41002,O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,0,0.41967162,6412 -41014,CC(NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.061374493,29287 -41036,O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1,0,0.11982784,26833 -41039,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2,0,0.090415604,28454 -41046,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C,0,0.19492008,20482 -41054,O=C(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCC1,0,0.40454718,6994 -41061,N#Cc1c(-c2ccccc2)nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c1=O,0,0.40666518,6904 -41073,CC1=C(C(=O)Nc2ccccc2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.49072188,4372 -41078,O=C(NC1CCCCCC1)c1ccccc1-c1ccccc1,0,0.29657963,12345 -41137,Oc1ccc2ccccc2c1/C=N/Nc1cccc2cccnc12,0,0.93183625,34 -41144,CC(=O)C1=C(C)NC(SCC(=O)Nc2nc3ccccc3s2)=C(C#N)C1c1ccc(Cl)cc1,1,0.76544493,463 -41146,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.42256856,6319 -41169,O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.17876211,21981 -41172,O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1,0,0.49239612,4318 -41178,CCc1ccccc1N=C1S/C(=C/c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C,0,0.3465016,9523 -41181,O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nc2ccccc2s1,0,0.74311894,604 -41196,CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1,0,0.1824646,21629 -41218,O=C(CCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32029352,10941 -41220,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1,0,0.41749913,6497 -41235,COc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1,0,0.26359585,14722 -41239,O=C(NC1CCCCCCC1)c1ccccc1-c1ccccc1,0,0.29657963,12346 -41247,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc21,0,0.20449199,19590 -41277,O=C(NNC(=O)c1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2,0,0.15718822,23886 -41308,Cc1ncc(CO)c(/C=N/N=C/c2ccccc2O)c1O,0,0.79133946,330 -41312,Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1,0,0.22224101,18004 -41326,COc1ccc(C(=O)NC2CC(C)(C)Cc3occc32)cc1,0,0.3469812,9497 -41335,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,0,0.4283376,6130 -41346,CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1,0,0.58272004,2432 -41352,S=C(Nc1cccnc1)NC1CCCC1,0,0.35788813,9008 -41363,O=C(CCC1CCCC1)Nc1ccccc1-c1ccccc1,0,0.50109327,4077 -41371,CCC(=O)Nc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1,0,0.2206136,18142 -41387,O=C(NC1CCCC1)c1ccccc1-c1ccccc1,0,0.30058935,12111 -41403,CN(C)c1ccc(Sc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1,0,0.6731756,1202 -41422,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1,0,0.36951682,8429 -41426,Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,0,0.24005647,16493 -41446,CCC(c1nc2ccccc2c(=O)n1-c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O,1,0.30773035,11671 -41458,COc1cc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC,0,0.23042288,17303 -41461,O=C(CCCC(=O)N/N=C\c1ccccn1)N/N=C\c1ccccn1,0,0.29610857,12376 -41466,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)s1,0,0.5884462,2333 -41483,O=C1OC(c2ccco2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1,0,0.8682711,98 -41514,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.38558945,7745 -41515,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-],0,0.407109,6892 -41526,CCOc1ccc2c(c1)C(=NNC(=O)c1ccncc1)c1cc(OCC)ccc1-2,0,0.6487655,1456 -41545,O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1,0,0.2320715,17169 -41552,COc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC,0,0.31586456,11200 -41566,O=C(NC1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.2502363,15725 -41570,NC1=NC(=O)/C(=C\C=C\c2ccccc2)S1,0,0.7081987,865 -41574,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCCC2)C1(C(F)(F)F)C(F)(F)F,0,0.30067307,12109 -41581,CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S,0,0.36414257,8694 -41584,O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2cccs2)o1,0,0.6955984,975 -41609,Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.25065267,15696 -41611,CCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1,0,0.6784139,1153 -41616,COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl,0,0.37191018,8320 -41617,O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1cccc2ccccc12,0,0.16230278,23398 -41633,O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.16814736,22891 -41641,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1,0,0.29598317,12382 -41652,Cc1nnc(SCC(=O)N2c3ccccc3CC2C)[nH]c1=O,0,0.04569953,29476 -41658,Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1,0,0.103137426,27852 -41661,O=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12,0,0.75797504,511 -41678,O=C(c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12)N1CCN(Cc2ccccc2)CC1,1,0.6145271,1931 -41688,Cc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1,0,0.35492224,9144 -41694,COC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2ccc(Cl)cc2)c1C#N,0,0.5233701,3567 -41702,COc1ccc(C2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1,0,0.64120156,1547 -41730,CC(=O)N1N=C(C)CC1c1ccc(OCc2ccccc2)cc1,0,0.17026713,22707 -41749,O=C(Cc1cccc2ccccc12)NN1C(=O)C2C(C1=O)C1C=CC2C12CC2,0,0.12431832,26543 -41767,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCC1,0,0.28890342,12868 -41773,O=c1[nH]c(-c2ccccc2F)nc2c1sc(=S)n2Cc1ccccc1,0,0.60020983,2144 -41780,O=S1(=O)N=C(N/N=C/c2ccccn2)c2ccccc21,0,0.6128517,1957 -41789,CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2s1,0,0.19083418,20866 -41792,Nc1c(Cl)ncnc1N/N=C/c1ccc2ccccc2n1,1,0.7755866,408 -41804,C(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1,0,0.6613197,1315 -41838,CN(C(=S)SCC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,0,0.26773152,14418 -41839,CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32,0,0.6504107,1437 -41840,O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,1,0.21065307,19057 -41846,Cc1onc(C(=O)N2CCN(c3ccccc3F)CC2)c1-c1ccccc1Cl,0,0.47872564,4692 -41847,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)C1CCCC1,0,0.45960763,5238 -41856,COC(=O)/C=C1/C(=O)N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1,0,0.46329162,5114 -41876,N=C1S/C(=C\c2cn[nH]c2-c2ccc(F)cc2)C(=O)N1c1ccccc1F,0,0.7159964,803 -41882,O=C(Cc1c(Sc2ccccc2)c2ccccc2n1Cc1ccccc1)NCCO,0,0.47201547,4875 -41884,O=C(Nc1c(C(=O)C2CC2)oc2ccccc12)c1ccc(Cl)cc1,0,0.46746698,5003 -41889,O=S(CC1CC1(Cl)Cl)CC1CC1(Cl)Cl,0,0.38174993,7911 -41896,N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nc(-c2ccco2)cs1,0,0.7417752,617 -41909,CCCCn1c(O)c(N=NC(=O)c2ccncc2)c2cc(Br)ccc21,0,0.43274787,6003 -41910,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCC1,0,0.18767086,21152 -41913,O=C(CN1CCCC1)OCCCc1ccccc1,0,0.21210745,18920 -41936,O=C(CN1C(=O)NC2NC(=O)NC21)NN=C1CCCC1,0,0.2014964,19876 -41959,CNC(=O)N(O)C1N(NC(=O)Nc2cccc3ccccc23)C(=S)SC1(C)C,0,0.20332478,19686 -41965,CC(NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2,0,0.07654465,28936 -41973,COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.47545314,4781 -41974,NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2,0,0.62877274,1719 -41984,Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1,0,0.33024278,10347 -41988,Cc1csc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)n1,0,0.16447529,23213 -41990,COc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1,0,0.5053235,3977 -41999,Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,0,0.17641905,22176 -42002,N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1cccnc1,0,0.41395828,6625 -42010,CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2c1,1,0.9241755,38 -42012,Cc1[nH]ccc(=O)c1OC1OC(CO)C(O)C(O)C1O,0,0.5336219,3327 -42021,O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,0,0.42144707,6358 -42032,N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.5291274,3438 -42035,Cc1ccc(N2C(=O)NC(NC(=O)C3CC3)(C(F)(F)F)C2=O)cc1,0,0.22238432,17985 -42040,O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1,0,0.40262073,7063 -42048,O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O,0,0.7411236,625 -42049,O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0,0.17779236,22054 -42052,Cc1ccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)cc1[N+](=O)[O-],0,0.527183,3477 -42074,COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2cc3ccccc3o2)o1,0,0.8640353,107 -42075,O=C(NC1CC1)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,0,0.46427464,5085 -42088,O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc2c3c(cccc13)CC2,0,0.72798806,706 -42102,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12,0,0.6722861,1210 -42103,O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccc([N+](=O)[O-])cc1,0,0.49346402,4284 -42104,Cc1no[n+]([O-])c1COc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1,0,0.390497,7533 -42105,O=C(Cc1ccccc1)NNc1ccc2ccccc2c1,0,0.4524511,5448 -42112,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccncc3)S2)cc1,0,0.71376437,819 -42114,O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1,0,0.2306263,17285 -42119,COc1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.59568524,2204 -42127,NC1=NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1,0,0.74169546,618 -42128,Cc1cccc(C)c1NC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1,0,0.09983413,28012 -42131,Fc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2,0,0.72819394,704 -42135,C/C(=N\NC(=O)Cc1c[nH]c2ccccc12)c1ccc2ccccc2c1,0,0.6011706,2130 -42142,O=S1(=O)CCC(NC(=S)NC2CCS(=O)(=O)C2)C1,0,0.4871494,4467 -42146,O=C(/C=C(\O)c1ccccc1)C(=O)Nc1nccs1,0,0.33483747,10112 -42152,CCN(CC)c1ccc(/C=N/NC(=O)Cc2nnc(NC(=O)Nc3ccccc3)s2)cc1,0,0.41656595,6542 -42168,C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C,0,0.29462394,12464 -42174,COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1,0,0.061397575,29286 -42175,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)NCc1cccnc1,0,0.23459934,16961 -42182,CC1(C)CC(=O)/C(=C(\O)c2ccccc2)C(=NCCc2ccccc2)C1,0,0.23948894,16539 -42191,CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)nc3ccccc23)s1,0,0.416707,6536 -42194,Cc1[nH]c2ccccc2c1/C=N\NC(=O)Cn1nnc(-c2ccccc2)n1,0,0.3274698,10523 -42196,CC(=O)OCC1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O,1,0.38108233,7933 -42197,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,0,0.3959028,7330 -42208,COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4,0,0.5295702,3426 -42209,Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O,0,0.71096283,843 -42216,CC1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C,0,0.24227463,16324 -42218,O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl,0,0.321594,10855 -42238,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3ccccc3c2)n1,0,0.19082211,20870 -42242,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1,0,0.46222544,5155 -42246,O=c1[nH]c2ccc(N=Cc3c(O)ccc4cc(Br)ccc34)cc2[nH]1,0,0.58973444,2307 -42256,CCCCCN1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S,0,0.7472075,575 -42264,Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2)cc1,0,0.77132237,429 -42285,O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1,0,0.28130803,13435 -42299,COc1ccc(CNC(=O)Cn2nnc(-c3ccc(NC(=O)C4CCCCC4)cc3)n2)cc1,0,0.13701034,25613 -42301,COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1,0,0.4754566,4780 -42308,O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.5470907,3067 -42313,N#Cc1cnc(SCC(=O)NNC(=O)COc2cccc3ccccc23)nc1N,0,0.3444781,9604 -42314,Cc1ccnc(N2CCC(C(=O)NNC(=O)COc3cccc4ccccc34)CC2)n1,0,0.16957204,22765 -42317,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc2ccccc2c1,0,0.48048595,4646 -42318,O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1,0,0.6450611,1497 -42330,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1,0,0.64926773,1447 -42337,O=C1C(c2cc(=O)c3ccccc3[nH]2)=C(O)c2ccccc21,0,0.8483429,141 -42340,O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)NC1CCCCC1,0,0.2628066,14787 -42347,O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1,0,0.326021,10596 -42349,Nc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1,1,0.568556,2692 -42374,O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,1,0.15305379,24277 -42386,O=C(COc1ccccc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1)Nc1ccccc1,0,0.5523658,2975 -42392,c1ccc(C2CC(c3ccccc3)n3c(nc4ccccc43)N2)cc1,0,0.35966846,8912 -42394,O=c1[nH]c(CCC2CCCC2)nc2ccccc12,0,0.34183863,9742 -42403,Cc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2,0,0.38740194,7686 -42414,O=C(/C=C/c1ccc(Br)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.5229677,3575 -42417,CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1,0,0.2071332,19344 -42444,COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2cccnc2)cc1,0,0.14075872,25308 -42450,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,0,0.23952982,16532 -42454,CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1,0,0.45294318,5429 -42472,O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O,1,0.8459355,146 -42487,Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc3ccccc23)cc1,0,0.4257907,6201 -42493,CCCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21490349,18653 -42503,O=C(/C=C/c1ccco1)Oc1cc(Br)cc(/C=N/NC(=O)c2ccccc2O)c1,1,0.78887767,345 -42509,O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccccc1Cl,0,0.37286243,8281 -42532,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1,0,0.59341335,2237 -42538,O=C1CC(c2ccco2)Cc2c1cnn2-c1nc2ccccc2s1,0,0.6734268,1197 -42550,CC1(NC(=O)NCc2ccco2)CCS(=O)(=O)C1,0,0.1896685,20972 -42589,CC(C)Cn1c(-c2ccco2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.3237845,10722 -42590,CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C(=O)O)cc1,0,0.25751567,15204 -42593,O=c1nc2c(O)cccn2c2c1c(=O)[nH]c1ccccc12,0,0.6965879,964 -42607,CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12,0,0.41759574,6495 -42647,Oc1[nH]c(=S)sc1/C=C1\C(c2ccccc2)=Nc2ccccc21,0,0.753618,546 -42651,O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1)c1cccs1,0,0.37957975,7995 -42661,N=c1oc2cc(O)ccc2cc1C(=O)Nc1nc2ccccc2s1,1,0.85686684,122 -42665,C[C@@H]1C2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]13C[C@H](c1ccoc1)O[C@@H]3O2,0,0.3275769,10513 -42671,O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1cccs1,0,0.5269763,3483 -42685,O=C(CCCCCCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,0,0.13092273,26072 -42687,Cc1cc(NCc2ccco2)n2ncnc2n1,0,0.2470775,15968 -42700,CCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21,0,0.42001045,6406 -42714,N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2,0,0.5548572,2935 -42723,Cn1nnc(NC(=S)NC(=O)c2ccco2)n1,0,0.3580244,8998 -42742,O=C(COc1ccccc1)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2,0,0.5525739,2972 -42751,Cn1c(=O)c2c(nc(N/N=C3\CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.17156984,22594 -42753,O=C(Nc1ccc2ccccc2c1)C(c1ccccc1)C1CCCC1,0,0.3685971,8475 -42759,O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2cccc3ccccc23)o1,0,0.7032596,906 -42760,Cc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1,0,0.08287768,28728 -42762,N=C1S/C(=C\c2cccc3ccccc23)C(=O)N1c1ccc(F)cc1,1,0.6492942,1446 -42767,O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1,0,0.22983143,17361 -42772,Cn1c(=O)c2ncn(CC(=O)N/N=C/c3ccco3)c2n(C)c1=O,0,0.2880976,12927 -42775,CN1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1,0,0.49263218,4311 -42788,CCN1C(=O)/C(=C/C=C2/Sc3ccc4ccccc4c3N2CCO)SC1=S,0,0.77559876,407 -42802,COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C,0,0.449871,5513 -42803,Nc1c(Cl)ncnc1N/N=C/c1ccnc2ccccc12,0,0.74406487,595 -42804,O=c1cc(O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2[nH]1,0,0.6330958,1661 -42825,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1C1CCCC1,0,0.51294863,3799 -42832,COc1ccccc1-c1coc2cc(OC(=O)/C=C/c3ccccc3)ccc2c1=O,0,0.80126053,274 -42843,O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC1=NCCS1,0,0.55936694,2839 -42854,CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OC(=O)c1ccc(Cl)cc1,0,0.18575229,21335 -42861,O=C(Cc1cccs1)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.5318481,3369 -42922,COC(=O)c1ccc(Oc2coc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1,0,0.282501,13357 -42924,CC1(C)CC(=O)C2=C(C1)C(c1cn(-c3ccccc3)nc1-c1ccccc1)C(C#N)=C(N)O2,0,0.4215295,6354 -42931,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1,0,0.3480898,9452 -42932,O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nnc(C2CC2)s1,0,0.18832518,21082 -42961,O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21,0,0.5857989,2371 -42965,O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,0,0.6944378,988 -42966,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/Nc1ccccc1,0,0.25518453,15372 -42971,S=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12,0,0.40366697,7022 -42987,O=c1c2ccccc2oc2nc(-c3cccs3)n(CCc3ccccc3)c(=O)c12,0,0.36911714,8452 -43021,COc1ccc(-c2csc(NC(=O)CSc3nc(SC)ns3)n2)cc1,0,0.2689305,14321 -43025,CN1CCN(CC(=O)N/N=C\c2c[nH]c3ccccc23)CC1,0,0.42635033,6181 -43039,CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1c1ccccc1,0,0.5726207,2622 -43042,CC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1,0,0.66913116,1236 -43046,COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1CN1CCOCC1,0,0.83908755,161 -43059,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)oc1ccccc12,0,0.23526366,16902 -43064,COc1ccc(OC)c(/C=C2\S/C(=N/NC(=O)c3ccc4ccccc4c3)NC2=O)c1,0,0.7907001,334 -43066,O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1cccc2ccccc12,0,0.32380596,10721 -43086,CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2,0,0.27925646,13566 -43119,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccc2c(Br)cccc12,0,0.45172894,5466 -43135,CCOc1ccc2nc(SCCNS(=O)(=O)c3ccccc3)sc2c1,0,0.46692416,5017 -43146,Nc1nc2ccccc2n1C(=O)c1ccco1,0,0.3557689,9103 -43164,O=C(c1ccccc1)C(C(=O)N1CCc2ccccc2C1)n1ccccc1=O,0,0.42568803,6206 -43171,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,1,0.50209767,4051 -43176,S=C1NCN(C2CCCCC2)CN1Cc1ccccc1,0,0.27465293,13904 -43185,O=C(NN1C(=O)C2C3C=CC(C3)[C@H]2C1=O)c1cccnc1,0,0.107551,27609 -43188,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)cc2)c1C,0,0.24520548,16096 -43194,Cc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)no1,0,0.19710451,20262 -43208,O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.2530721,15511 -43212,O=C1N=c2ccccc2=C1c1c(O)n(-c2cccc(F)c2)[nH]c1=O,0,0.5103681,3858 -43215,Cc1nc(N2CCOCC2)nc(OCCN2CCOCC2)c1[N+](=O)[O-],0,0.334559,10119 -43229,CCOc1cc(/C=N/NC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1Cl,0,0.28949073,12815 -43257,Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C,0,0.18198708,21673 -43286,CC(C)c1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1,0,0.30806848,11646 -43294,Cn1c(=O)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,0,0.32981205,10370 -43298,Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.32836384,10462 -43302,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.4277776,6142 -43303,Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.39014357,7550 -43307,Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O,1,0.29477113,12453 -43311,Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O,0,0.31617504,11185 -43319,Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O,0,0.17103963,22648 -43323,Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,0,0.30141756,12063 -43327,Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O,0,0.42938396,6090 -43347,C(=Nc1ccc(Nc2ccccc2)cc1)c1ccc2ccccc2c1,0,0.7938063,313 -43349,CCOc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.8604298,114 -43354,Cc1nn2c(CN(C(=O)COc3ccccc3)c3ccccc3)nnc2c2ccccc12,0,0.27778,13677 -43370,O=C(NC(=S)NC(=O)c1ccccc1F)c1ccccc1F,0,0.33060688,10332 -43402,O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12,0,0.8774272,77 -43425,O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1,0,0.10483831,27761 -43428,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1cccs1,0,0.33363977,10171 -43434,CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc(C)c1C,0,0.4139447,6627 -43451,COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCCN1CCOCC1,0,0.48321888,4565 -43454,N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1,0,0.5730734,2610 -43456,Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1,0,0.59713745,2184 -43462,O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccccc1,0,0.11519957,27139 -43476,Cc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1,0,0.36734408,8540 -43483,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3cccc4ccccc34)cc2)c1,0,0.6844071,1096 -43484,Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1,0,0.11954172,26856 -43488,CC1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CS1,0,0.5246421,3538 -43502,COc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1,0,0.13343656,25890 -43508,Oc1c(/C=N/Nc2cccc3cccnc23)ccc2ccccc12,0,0.95084375,20 -43509,COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)c1,0,0.5270729,3479 -43515,O=C(COc1ccc2ccccc2c1)Nc1ccc2c3c(cccc13)CC2,0,0.5368967,3279 -43524,O=C1/C(=C\c2cccnc2)CN(Cc2ccccc2)C/C1=C\c1cccnc1,1,0.7311692,687 -43539,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCC1,0,0.42349672,6284 -43560,C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1,0,0.24987653,15750 -43583,O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCN(CCO)CC1,0,0.27026847,14218 -43598,CCc1ccc(-c2c(C)sc(NC(=O)C3CCC3)c2C#N)cc1,0,0.5513365,2991 -43610,COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C,0,0.45315897,5420 -43628,O=C(CC1CCCCC1)Nc1ccccc1-c1ccccc1,0,0.35408184,9200 -43637,COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O,0,0.56378007,2775 -43660,O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,0,0.5144594,3763 -43669,C=CCC1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1,0,0.16014086,23615 -43675,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1,0,0.45219412,5457 -43691,CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1,0,0.49499178,4232 -43702,COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C=NCc2ccncc2)cc1,0,0.1559236,24005 -43718,O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1,0,0.32685694,10551 -43722,Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCC1,0,0.28009,13511 -43726,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1,0,0.34974295,9375 -43735,O=S(=O)(Cc1ccccc1Cl)NCCOc1ccccc1,0,0.39668825,7294 -43737,O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1,1,0.61039996,1992 -43741,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F,0,0.27233768,14078 -43750,Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3,0,0.38731834,7688 -43784,Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1,0,0.70415926,899 -43808,COc1ccc(CCN2C(=O)NC(NC(=O)CCc3ccccc3)(C(F)(F)F)C2=O)cc1OC,0,0.21253563,18879 -43814,Cc1ccc(SCc2ccc(C(=O)NCc3cccnc3)cc2)cc1,0,0.3069269,11719 -43819,C=C(C)Cn1c(=O)n(CC2CS2)c2ccccc21,0,0.14788382,24726 -43825,C=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1,0,0.49011853,4391 -43831,Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1-c1ccccc1,0,0.56927794,2678 -43849,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCC2,0,0.7408729,627 -43850,S=C(NCC1CCCCC1)Nc1cccnc1,0,0.47047126,4919 -43910,O=C(NNC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.22327425,17905 -43923,CNC(=O)N(O)C1N(c2ccccc2)C(=S)SC1(C)C,0,0.2605457,14979 -43931,O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1,0,0.6071907,2043 -43958,Cc1cc2cc3c(cc2nc1SCc1ccccn1)OCCO3,0,0.42557415,6212 -43977,O=C(Oc1ccc(-c2ccccc2)cc1)C1C2CCCCC21,0,0.21982463,18214 -43980,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CC1,0,0.22559173,17706 -43986,COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1,0,0.42684296,6162 -44010,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccnc2)cc1,0,0.30686876,11726 -44015,CC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1,0,0.2687627,14332 -44045,O=C(CN1CCOCC1)NN=C1CCCCCCCCCCC1,0,0.28086567,13463 -44053,O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.32048488,10929 -44055,O=C(Nc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccn1,0,0.24721605,15955 -44059,Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1C,0,0.31783542,11092 -44061,COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC,0,0.62959385,1709 -44072,CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC21CCC(=O)O1,0,0.38832334,7650 -44087,C1CCCCCC2(CCCCC1)OCC(CN1CCOCC1)O2,0,0.28651664,13053 -44090,O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1161387,27074 -44102,CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1,0,0.259039,15085 -44106,O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1,0,0.2578259,15183 -44115,O=C1c2ccccc2C(=O)N1c1ncc(Cc2ccc(Cl)cc2)s1,0,0.5164501,3721 -44123,COc1ccc(C(C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1,1,0.7068526,877 -44131,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1nnc(-c2ccccc2)s1,0,0.40121692,7110 -44138,Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1,0,0.34102067,9792 -44140,O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1ccccc1,0,0.34080642,9805 -44155,c1ccc(NCC2OCc3ccccc3CO2)cc1,0,0.25219288,15579 -44156,Cc1cc(=O)n(C)c(=O)n1CCCCCCOc1cccc([N+](=O)[O-])c1,0,0.43205443,6023 -44175,O=C(NCc1ccncc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.12792847,26266 -44181,S=C1NC2(CCCCC2)Cc2ccccc21,0,0.3211411,10878 -44183,O=C(NN1C(=O)c2ccccc2C1=O)C1C2CCCCC21,0,0.09682987,28162 -44190,COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1,0,0.20243646,19776 -44191,C/C(CC(=O)NC1C2CC3CC(C2)CC1C3)=N\NC(=O)Cc1cccs1,0,0.21966715,18230 -44211,O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1)c1cccs1,0,0.17186932,22566 -44213,Nc1cc(N)nc(SCc2nnnn2-c2ccc(Cl)cc2)n1,0,0.2424148,16314 -44239,C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.37979087,7988 -44243,Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3N3CCOCC3)n12,0,0.3944426,7382 -44244,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1ccc(Oc2ccccc2)cc1,0,0.3912529,7507 -44274,CC1CC2(CCCC2)N(C(=O)c2ccccc2)Cc2ccccc21,0,0.23800597,16675 -44277,O=C(NCC1CCCO1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.109051764,27520 -44284,O=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12,0,0.4550605,5366 -44287,O=C(NNc1ccccc1Br)C(=O)n1ccc2ccccc21,0,0.32217458,10823 -44290,Cc1cccc(Oc2cc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1,0,0.30086264,12097 -44294,CCOC(=O)C1=C2c3ccc4ccccc4c3CC(C)(C)N2C(=O)C1=O,0,0.57970077,2488 -44295,Nc1ncnc2c1C1(CCCCC1)Cc1ccccc1-2,0,0.40618905,6918 -44299,CC(Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccccc1,0,0.58050877,2474 -44304,N#C/C(=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,1,0.46328112,5115 -44310,O=C(CN(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1)Nc1c(Cl)cc(Cl)cc1Cl,0,0.32502276,10652 -44315,CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2c1,0,0.6927137,1001 -44320,O=C(NN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.33862695,9904 -44321,Cc1cc2c(c(=O)o1)C(c1cccs1)C(C#N)=C(N)O2,0,0.51010233,3861 -44333,O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl,0,0.29242256,12594 -44363,Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C(=O)NCC1CCCO1)c1ccncc1,0,0.100643806,27972 -44374,COc1ccc(C(=O)N/N=C(\C)c2ccc3c(c2)C2C=CCC2C(c2ccccc2)N3)cc1,0,0.7426564,609 -44411,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18120655,21737 -44424,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)s1,0,0.5744922,2581 -44435,Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1,0,0.33394957,10150 -44462,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1,0,0.14068288,25318 -44468,Nc1nc(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,0,0.49697593,4172 -44475,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)c1cccc2ccccc12,0,0.42904153,6103 -44487,Cc1cc(O)cc(O)c1C=NCc1ccco1,0,0.29952154,12184 -44502,O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1,0,0.57789755,2517 -44523,O=C(CSc1ncccn1)NN=C1CCCCCC1,0,0.2139473,18742 -44530,O=C(NN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2,0,0.1378892,25553 -44539,O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1,0,0.379509,8001 -44540,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccs1,0,0.4077802,6868 -44547,CC1CCCCN1S(=O)(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCC2)c2cccs2)cc1,0,0.2649761,14626 -44555,O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)Nc1cccc(Cl)c1,0,0.4977411,4157 -44560,CCN1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)Sc2ccccc21,0,0.6662057,1270 -44563,Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3cc4c(cc3cc12)CCC4,0,0.6893209,1041 -44575,Cc1cccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O,0,0.59742415,2178 -44576,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.13673425,25633 -44581,O=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O,0,0.13433701,25818 -44585,Cc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1,0,0.5325278,3353 -44589,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.17806688,22034 -44595,N#Cc1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1C#N,0,0.61286736,1956 -44620,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)n1,0,0.23009509,17336 -44632,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18849556,21073 -44634,CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)[nH]c(=O)c23)CO1,0,0.7482357,570 -44641,O=C(CSc1ccccc1)NCc1ccccn1,0,0.17581859,22232 -44650,O=C(Cc1cccs1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1,0,0.5425437,3162 -44653,O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1,0,0.58987737,2304 -44659,CS(=O)(=O)Nc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)s1,0,0.12512057,26473 -44660,Cc1cc(N/N=C/c2c(O)ccc3ccccc23)nc(-c2ccccc2O)n1,1,0.87375766,84 -44671,O=c1[nH]c2ccccc2nc1/C=C(\O)C1CC1,0,0.4779692,4717 -44695,O=c1c2ccccc2nc(-c2cccs2)n1-c1cccc2ccccc12,0,0.57282776,2617 -44717,CC1(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1(Br)Br,0,0.2830646,13315 -44718,Cc1ccc(C(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)cc1,1,0.31195852,11429 -44721,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,0,0.2256321,17704 -44723,CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1,0,0.3689783,8459 -44750,CCN(CC)c1ccc2cc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)oc2c1,1,0.53839946,3255 -44771,Brc1ccc(OCc2nnc(SCC3CCCCC3)o2)cc1,0,0.19021018,20935 -44775,O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCCC1,0,0.3728138,8282 -44781,COC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1,0,0.1558321,24010 -44782,O=C(NCc1ccco1)C(=O)NCc1ccccc1Cl,0,0.26558328,14583 -44783,O=C1C2C3C=CC(C2C(=O)N1C1CCCCC1)C1C2C(=O)N(C4CCCCC4)C(=O)C2C31,0,0.21505097,18641 -44799,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC,0,0.11139107,27392 -44802,N#C/C(=C\c1cn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCc1cccs1,0,0.60226756,2110 -44809,Cc1occc1C(=O)NNC(=O)C1CCCCC1,0,0.11730844,26995 -44812,CC(NC(=O)C(=O)NN=C1CCC(C(C)(C)C)CC1)c1ccccc1,1,0.22523303,17733 -44819,O=C(O)C1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12,0,0.36982843,8411 -44820,CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)s1,0,0.34249058,9701 -44831,CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21,1,0.15446198,24148 -44845,C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cc2ccccc2cc1O,0,0.5917435,2275 -44847,O=C(COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1,0,0.26358378,14723 -44852,CC1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)CC1,0,0.19995186,20018 -44853,COC(=O)C12CCC3(SCCS3)C(C(=O)OC)(CCC13SCCS3)C2,0,0.2696838,14267 -44890,O=C(NCc1ccccn1)/C(=C/c1ccco1)NC(=O)c1ccccc1,0,0.22273381,17954 -44891,C/C(=N\NC(=O)Nc1ccccc1)c1ccc2ccccc2c1,0,0.49140432,4343 -44905,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)C1CC1,0,0.28688574,13025 -44927,Cc1ccc2nsnc2c1NC(=O)c1sc2ccccc2c1Cl,0,0.6797586,1134 -44936,Cc1ccc(-n2nnnc2CSc2nnc(-c3ccc(O)cc3)o2)cc1,0,0.16313203,23320 -44940,CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21,0,0.23875198,16604 -44944,CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C,0,0.17939943,21917 -44948,O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccc2ccccc2c1,1,0.7574142,514 -44949,O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCC1)O2,0,0.580059,2479 -44953,O=[N+]([O-])c1ccc2c(c1)C=C1CCCCC1(N1CCCCC1)O2,0,0.61093944,1984 -44962,Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCCC1,0,0.3560092,9092 -44975,O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccco1,0,0.3660881,8598 -44977,O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,0,0.27066663,14193 -44983,Cc1ccccc1NC(c1cccc(Cl)c1)c1nnnn1C1CCCCC1,0,0.35886082,8961 -44991,Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1,0,0.49290648,4299 -44998,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1,0,0.17879744,21976 -45002,Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1,0,0.48311028,4567 -45008,CC1CCCCN1C(=O)C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O,0,0.12516874,26467 -45009,CC(C)C(=O)NNC(=O)CSc1nc(C2CCCCC2)nc2ccccc12,0,0.23237522,17148 -45011,Cc1cc(Sc2nc(NC(C)(C)C)nc(N3CCOCC3)n2)nc(Cl)n1,0,0.5444725,3122 -45017,N#C/C(=C\c1cn(CC(=O)N2CCCC2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.4591121,5251 -45031,Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1,0,0.28249952,13358 -45032,Cc1cc(C)c2c(N=NN3CCCCC3)[nH]nc2n1,0,0.30926037,11575 -45049,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1,0,0.15681607,23924 -45052,O=C1CC(/C=C/c2ccccc2)(C(=O)NC2CCCC2)N1c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.46204174,5160 -45056,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.20957583,19158 -45060,COc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccnc1)=N2,0,0.5273784,3473 -45066,COc1ccc(C(=O)N(CC2CCCO2)C(C(=O)NCCC(C)C)c2ccc(C)cc2)cc1OC,0,0.16565365,23109 -45068,Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)[nH]1,0,0.12730587,26309 -45079,O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1,0,0.20353,19664 -45084,O=C(NCc1ccc2c(c1)OCO2)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O,0,0.35767138,9018 -45102,CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O,0,0.2420815,16335 -45109,Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1cccs1,0,0.54785967,3049 -45112,COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OC(=O)c1ccco1,0,0.6996326,938 -45116,O=C(CSc1nc(CCC2CCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.3170542,11130 -45120,CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1C1CC1,0,0.12584536,26420 -45123,O=C1CC(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)SC2=N1,0,0.24938811,15795 -45134,Cc1ccc(N2C(=O)c3cccc4c(Oc5ccccc5[N+](=O)[O-])ccc(c34)C2=O)c(C)c1,0,0.81308943,238 -45142,COc1cccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1,0,0.34743118,9480 -45143,O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccn2)cc1,0,0.1740823,22367 -45144,CCC(=O)N1N=C2CC(C)(C)OCC2C1c1ccccc1,0,0.22920012,17416 -45149,CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4CC3C)nnc12,0,0.09270723,28349 -45150,CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccs1,0,0.349886,9369 -45151,Cc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1,0,0.29135582,12673 -45153,COc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1,0,0.51726705,3705 -45159,Cc1cc(S(=O)(=O)NCc2cccs2)ccc1-n1cnnn1,0,0.21816449,18368 -45160,C=CCn1c(O)c(N=Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21,0,0.5721533,2635 -45163,Cc1c(Cc2ccccc2)sc(/N=C/c2ccc3ccccc3c2)c1C(N)=O,1,0.79962057,281 -45165,CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)s1,1,0.6886771,1049 -45171,O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,0,0.47008497,4926 -45172,O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)c1ccccc1,0,0.7994828,284 -45179,N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)NCCc1c[nH]c2ccccc12,0,0.5006199,4090 -45197,N#Cc1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCCC2,0,0.4080904,6855 -45198,O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12,0,0.28403494,13235 -45204,CCc1ccc(C(=O)N/N=C/c2cccc3ccccc23)nc1,0,0.65245724,1409 -45222,CC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1,0,0.1649504,23177 -45223,Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O,0,0.45969743,5233 -45235,O=C(NCCCN1CCOCC1)C(=O)NCC1CCCO1,0,0.22117104,18112 -45237,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)nc(OC)n1,0,0.3376738,9949 -45244,Cc1cc(=O)n(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cn1,0,0.2527961,15527 -45246,C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1cnccn1,0,0.38501045,7776 -45251,O=c1c2ccccc2nc(-c2cccs2)n1-c1ccc2ccccc2c1,0,0.57973135,2487 -45253,COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,0,0.3953255,7347 -45267,COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1,0,0.39276245,7441 -45273,O=C(c1ccccc1)N1CCC(=O)N1c1ccccc1,0,0.26987156,14249 -45278,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccccn1,0,0.23951028,16537 -45281,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2coc3ccccc3c2=O)cc1OC,0,0.67238265,1209 -45290,O=C(Cc1cccs1)NCCN1CCOCC1,0,0.1745756,22333 -45294,Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1,0,0.202384,19784 -45302,O=C(NNC(=O)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1,0,0.5552741,2925 -45303,CC1(C)Cc2c(sc3nc(-c4ccccc4)oc(=O)c23)CO1,0,0.421584,6353 -45310,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC,0,0.151573,24407 -45311,COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC,0,0.15097684,24456 -45321,O=C(CCNC(=O)OCc1ccccc1)NC1CCCCC1,0,0.10395607,27802 -45325,Cn1cccc1/C=N/NC(=O)c1ccn[nH]1,0,0.4484722,5548 -45327,O=C(NCCc1ccccc1)/C(=C/c1ccco1)c1ccccc1,0,0.51135683,3833 -45338,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C2CCCCC2)cc1OC,0,0.09787266,28114 -45341,Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1,0,0.69149035,1015 -45350,Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1,0,0.4228152,6310 -45361,COc1ccc(S(=O)(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1,0,0.30854452,11626 -45362,O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc12,0,0.66029817,1329 -45370,O=c1[nH]c(-c2ccco2)nc2sc3c(c12)CCCC3,0,0.61019075,1998 -45372,COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)c(Cl)nc2c1,0,0.64715797,1476 -45383,O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.37187344,8323 -45384,O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc(Cl)cc1,0,0.32026178,10942 -45406,O=c1c2c(n3cnnc3n1-c1ccccc1)-c1ccccc1CC21CCCC1,0,0.22870333,17452 -45438,CCCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1,1,0.8244348,199 -45447,CN(CC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1,0,0.46008694,5222 -45463,O=C1CCCC(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1,0,0.41443735,6607 -45468,COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)NCCc3ccccc3)CC2)cc1,0,0.22274573,17951 -45484,CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(O)C#Cc1ccccc1,0,0.45643997,5320 -45498,O=C(N/N=C/c1ccco1)c1cccc(N2CCCC2=O)c1,0,0.5966259,2193 -45517,S=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.21314716,18816 -45519,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1,0,0.5039519,4006 -45533,Cc1cccnc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ncccc1C,0,0.53054947,3400 -45535,Cn1ccnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,0,0.23920952,16563 -45548,C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2c(ccc3ccccc32)oc1=O,0,0.7511349,554 -45550,CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(c1ccc(C)cc1)C2=O,0,0.6008018,2137 -45554,Cc1cn(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)[nH]c1=O,0,0.27571285,13828 -45567,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc2ccccc2c1,0,0.3663392,8582 -45585,CCOC(=O)CSc1nc2c(sc3ccc([N+](=O)[O-])cc32)c(=O)n1Cc1ccco1,0,0.52120864,3612 -45619,CC1CCCN(C(=O)Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C1,0,0.265563,14586 -45641,C/C(=N/NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2,0,0.46786517,4994 -45656,Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)NC4CCCC4)c(N)c3c2-c2ccco2)c(C)c1,0,0.6499636,1441 -45657,Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C,0,0.3162475,11178 -45662,O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NC1CCCC1,0,0.37554866,8175 -45669,COc1cc2c(cc1OC)C(C(=O)N(C)C1CCCCC1)C1CCCCN1C2=O,0,0.5167539,3715 -45671,COc1cc(C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc(OC)c1OC,0,0.29136753,12670 -45679,O=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21,0,0.7217153,757 -45683,Cc1cccc(C)c1NC(=O)C1(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCC1,0,0.30447382,11870 -45694,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCc1ccccc1,0,0.1834139,21558 -45699,Cc1ccc(Nc2nnc(C3C(=O)N(C)C4(C)CC3c3cc(Br)ccc3O4)s2)cc1,0,0.49819118,4145 -45711,COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1,0,0.23564681,16867 -45734,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)c1ccccc1,0,0.2680951,14386 -45742,CCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)cc1,0,0.40316603,7039 -45753,COc1ccc2nc(NC(=O)CCN3C(=S)NC(C)(C)CC3C)sc2c1,0,0.3439752,9628 -45760,O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1,0,0.38866326,7629 -45761,O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCCCC1,0,0.38866326,7630 -45762,O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCCC3)n1)OCO2,0,0.7071651,873 -45770,CCC(Sc1nc2ccsc2c(=O)n1-c1ccc(Cl)c(C)c1)C(=O)NCc1ccco1,0,0.38761026,7681 -45784,COc1ccccc1CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccncc1,0,0.79636246,299 -45804,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1,0,0.16296366,23339 -45806,O=C(NCc1cccc(F)c1)c1ccc(N2C(=O)Cn3c(cc4sccc43)C2=O)cc1,0,0.2710268,14166 -45825,O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1,1,0.5964157,2196 -45843,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1,0,0.78099877,378 -45846,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.21509163,18638 -45857,Cc1n[nH]c(C)c1CCC(=O)N/N=C/C=C/c1ccccc1,0,0.44567376,5634 -45863,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccncc1,0,0.3851692,7767 -45884,Fc1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1,0,0.46375683,5098 -45923,O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1,0,0.5287472,3447 -45961,CN1CCN(CC(=O)Nc2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,0,0.15374559,24226 -45964,O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1cccnc1,0,0.23109066,17242 -45989,CCOC(=O)c1c(NC(=O)N/N=C/c2ccccc2OCC)sc(C(C)=O)c1C,0,0.62561846,1756 -45994,O=C(N/N=C/c1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.5206195,3634 -46000,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCC1,0,0.261725,14887 -46001,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CC1,0,0.20031892,19972 -46005,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1,0,0.261725,14888 -46007,COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)c([N+](=O)[O-])c2)cc1,0,0.758859,507 -46008,O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1nnc([N+](=O)[O-])n1,1,0.51113623,3839 -46033,CC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1,0,0.167892,22912 -46041,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccccc1,0,0.13488801,25772 -46054,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc3ccccc3c2)S1,0,0.26299953,14769 -46079,COc1cc(CN(C(=S)NCC(=O)NC2CC2)C2CCCC2)cc(OC)c1OC,0,0.28466874,13188 -46081,CC1=CC2=NC(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=N)N2O1,0,0.6137119,1946 -46113,O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1,0,0.7083634,864 -46129,Cc1ccc(CSCC(=O)N/N=C/c2cccc(OC3CSC3)c2)cc1,0,0.31640607,11163 -46149,COc1ccc(OCC(=O)N/N=c2\oc3c(OC)cccc3cc2C(N)=O)cc1,0,0.497519,4161 -46155,CC1CCc2c(C(=O)NCc3ccccn3)csc2C1,0,0.19001512,20951 -46161,Cc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3cccs3)cc2)cn1,0,0.2756515,13835 -46163,COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C\N(C)C)cc1,0,0.76564884,461 -46169,CCOC(=O)C1=C(O)/C(=C/c2ccccn2)SC1=Nc1ccc(Cl)cc1,0,0.45607045,5330 -46170,O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.14045613,25342 -46171,O=C(Cc1cccs1)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.1759551,22219 -46172,O=C1NC(=O)C(CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.13224323,25977 -46173,O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.1450317,24973 -46174,O=C(c1ccc2c(c1)OCO2)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.22035874,18167 -46184,CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2cc(C)ccc21,0,0.39309293,7429 -46186,Brc1ccc(C=Nc2ccc3c(c2)OCCOCCOCCO3)s1,0,0.47679114,4742 -46201,COC(=O)c1sccc1N/N=C/c1cccc(Oc2ccccc2)c1,0,0.6408067,1552 -46206,CCC(C)(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1,0,0.17241646,22509 -46212,O=C1NC(=O)C(CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.12801072,26262 -46221,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1c2ccccc2Sc2ccccc21,0,0.49281013,4302 -46239,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.7014808,920 -46242,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2,0,0.11338157,27260 -46248,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CC1NC(=O)NC1=O,0,0.11583065,27096 -46250,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.22349405,17891 -46262,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,0,0.3420801,9729 -46275,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.14329964,25112 -46276,Cc1cccc(C(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2)c1,1,0.8315079,183 -46284,O=C1c2ccccc2C(=O)c2cc(NC(=O)C3CC3)ccc21,0,0.4980502,4147 -46288,CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1,0,0.67382705,1195 -46290,Cc1ccc2nc(-c3cccnc3)c(NC3CCCC3)n2c1,0,0.6303643,1698 -46298,O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1,0,0.6744941,1190 -46301,O=c1cc(/C=C/c2ccccc2)oc2c1ccc1ccccc12,0,0.93001246,35 -46303,CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1,0,0.13536109,25726 -46308,O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.20649032,19406 -46316,O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1,0,0.300666,12110 -46317,O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1,1,0.7742181,415 -46322,CCc1sc(NC(=O)c2cc3ccccc3oc2=O)nc1-c1cccs1,0,0.63829917,1588 -46330,CCOC(=O)C1CCCN(C(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)Oc3ccccc32)C1,0,0.610728,1985 -46331,O=C1c2ccccc2C(=O)c2c1ncn2-c1ccccc1,1,0.7902443,337 -46333,CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12,0,0.14333487,25108 -46335,Cc1cccc(C)c1NC(=O)CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21,0,0.058986362,29332 -46339,O=C1N/C(=C\c2ccsc2)C(=O)N1Cc1ccc(F)cc1,0,0.5288917,3442 -46353,Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1,0,0.68882537,1047 -46355,O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1,1,0.40193474,7082 -46378,Cc1cc2n(n1)C(c1ccccc1)CC(c1ccc(Br)cc1)=N2,0,0.57800156,2511 -46381,CCCCC(CC)C1OCC(C[N+]2(C)CCOCC2)O1,0,0.21410495,18728 -46382,COc1ccc(C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)O2)cc1,0,0.78663963,355 -46403,C/C(CCC1CC(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,0,0.20415083,19617 -46411,CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1,0,0.6775398,1164 -46416,CC1CCC2C(=O)N(c3ccc(C(=O)Oc4cccc5cccnc45)cc3)C(=O)C2C1,0,0.37373126,8253 -46423,O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2Cl)n1,0,0.34357062,9642 -46439,COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC,0,0.22052814,18154 -46481,O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1,0,0.6682637,1246 -46484,Brc1csc(C=Nc2ccc3c(c2)OCCOCCOCCOCCO3)c1,0,0.5475486,3057 -46486,COc1cc(/C=N/NC(=O)Cc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5755703,2558 -46487,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1,0,0.67670685,1173 -46508,COc1cccc(/C=C2\N=C(c3cncc(Br)c3)OC2=O)c1,0,0.6014178,2123 -46512,Clc1cncc(Cl)c1N/N=C/c1ccncc1,0,0.5731383,2606 -46519,COc1cccc(-n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)c1,0,0.28924716,12837 -46528,O=C(Nc1ccc(COc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1,0,0.3613654,8848 -46552,CCOc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OC(=O)c1ccco1,0,0.7109009,845 -46585,Cc1ccc2nc(-c3cccnc3)c(NC3CCCCC3)n2c1,0,0.6303643,1699 -46602,CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1,0,0.6732762,1200 -46603,CN(c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)COc1ccccc1)C1CCCCC1,0,0.61876214,1871 -46632,O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1,0,0.24062684,16451 -46655,COc1ccc(-c2cnnc(N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1,0,0.685583,1088 -46664,O=[N+]([O-])c1ccc(OCc2cccc(COc3ccc([N+](=O)[O-])cc3)n2)cc1,0,0.4435648,5696 -46667,O=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1,0,0.49390912,4269 -46675,CC1CCN(c2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1,0,0.14841099,24692 -46709,O=C(c1cccnc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1,0,0.60389704,2088 -46718,Cc1nnc(Sc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)s1,0,0.42599022,6194 -46721,Cc1cc(=O)[nH]c(N/N=C/c2ccccn2)n1,1,0.4440917,5683 -46725,O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCc1cccnc1,0,0.2576113,15197 -46728,O=C(NC1CCCCCCC1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.14329964,25113 -46733,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCCCC2)c1C,0,0.16921881,22803 -46739,COc1cccc(NC(=S)N(Cc2ccco2)C(C)c2ccco2)c1,0,0.375767,8160 -46747,O=C(CN1N=C(c2ccccc2)CCC1=O)NCCCN1CCc2ccccc2C1,0,0.26215938,14843 -46766,O=C1Nc2ccccc2N(O)N1c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.3023632,12008 -46767,O=C1Nc2ccccc2N(O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.27350312,13991 -46777,CC1=C(C(=O)OC2CCCCC2)C(c2cccs2)n2c(nc3ccccc32)N1,0,0.33188134,10277 -46804,COc1ccc(OC)c(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)c1,0,0.37469852,8209 -46805,C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2[C@]1(C)CCC(=O)O1,0,0.66399497,1292 -46807,S=C(Nc1cccnc1)NC1CCCCCCC1,0,0.39996532,7163 -46810,Cc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1,0,0.20274724,19748 -46811,CCOc1ccc(CC(=NCCc2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1OCC,0,0.37631226,8135 -46847,Cc1ccc(C2=NN(CC(=O)NCc3ccccn3)C(=O)CC2)cc1,0,0.26274773,14794 -46849,CCOc1nc(NC(=O)NC(=O)c2ccccc2)nc(-c2ccccc2)n1,0,0.26693124,14492 -46854,CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1,0,0.355712,9106 -46856,Cc1c(CNC2CCCC(C)C2C)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.21659607,18494 -46873,O=C(Nc1ccc2ccccc2c1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1,0,0.5764311,2541 -46895,Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ncccn12,0,0.6856701,1087 -46917,O=C(NN=C1CCCCCC1)C(=O)Nc1cccc(Br)c1,0,0.20069866,19941 -46924,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cn2nnnc2N)CCCCC1,0,0.3198361,10965 -46932,COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1,0,0.4021345,7075 -46937,O=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1,0,0.47512454,4796 -46964,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1,0,0.21581037,18572 -46965,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CC1,0,0.20401351,19629 -46966,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCN1CCOCC1,0,0.19056866,20894 -47000,O=C(CNc1cccc2ccccc12)N/N=C/c1cccc(Oc2ccccc2)c1,0,0.7564526,524 -47001,C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2cccc3ccccc23)C1,0,0.34181067,9743 -47020,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccc2OC)on1,0,0.5244931,3543 -47026,COc1cc(C(=O)N/N=C/c2ccc(OC(=O)N3CCOCC3)cc2)cc(OC)c1OC,1,0.3243198,10687 -47028,CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2ccco2)cc1,0,0.25065848,15695 -47045,COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OS(=O)(=O)c1ccccc1,0,0.21470964,18667 -47046,CCN=C1S/C(=C\c2sccc2C)C(=O)N1CC,0,0.561281,2820 -47047,CCOc1ccc2nc(C(=O)N3CCCC(C)C3)sc2c1,0,0.22471257,17781 -47052,O=C1c2cc(N3CCCC3)c([N+](=O)[O-])cc2C(=O)N1c1ccccc1,0,0.7004665,935 -47081,C[N+]1(C)CC2([N+](=O)[O-])CC=C(Oc3ccccc3)C([N+](=O)[O-])(C2)C1,0,0.28303295,13320 -47087,CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc2nc(C)oc12,0,0.56331784,2787 -47089,Cc1nc(Cl)c(C(=O)NC(=O)NCc2ccccc2)c(C)c1Cl,0,0.41012928,6762 -47098,Cc1c(C(=O)Oc2ccc(F)cc2)sc2ncn(Cc3cccc(F)c3)c(=O)c12,0,0.5270593,3480 -47110,CC1=CC(C)C2(CO)COC(c3cccnc3)C1C2C,0,0.17178138,22572 -47125,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCCCC1,0,0.2591422,15073 -47133,COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCN(C=O)CC2)cc1,0,0.4410597,5768 -47136,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCOCC1,0,0.10817906,27575 -47151,CCN(CC)c1ccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c(O)c1,0,0.7483517,568 -47161,CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2cccc3ccccc23)CC1,1,0.21382505,18754 -47163,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1,0,0.37394798,8238 -47164,CCOc1cc(/C=N/NC(=O)c2cccs2)ccc1OC(=O)N1CCOCC1,0,0.16555016,23120 -47166,O=C(N/N=C/c1cccc(OC(=O)N2CCOCC2)c1)c1cccs1,0,0.12086874,26767 -47167,O=C(NCCc1nc(-c2ccccc2)cs1)c1ccc(Br)cc1,0,0.32636473,10585 -47168,O=C(C1=NNC2C(=O)N(c3ccccc3)C(=O)C12)c1nc(Cl)ccc1Cl,0,0.31941715,10992 -47181,COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccs1,1,0.37148038,8337 -47185,COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1c(C)no[n+]1[O-],0,0.30664036,11740 -47206,Cc1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1-c1ccc(CC(C)C)cc1,0,0.2394317,16543 -47209,Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccs2)c2cccc3cccnc23)cc1,0,0.7759302,403 -47213,CCOc1ccc2nc(/N=C/c3nc(-c4ccccc4)oc3O)sc2c1,0,0.7278795,709 -47224,COc1ccccc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1,0,0.66904587,1237 -47236,N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SC=C(c3ccccc3)N12,1,0.7106654,847 -47240,C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,0,0.29270157,12578 -47245,COc1ccc(/C=C/C(=O)c2oc3ccc(F)cc3c2C)cc1,0,0.83215076,181 -47246,O=C(CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1,0,0.17305292,22456 -47248,CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccn1-c1ccc(S(N)(=O)=O)cc1,0,0.589006,2324 -47251,Cc1ccc(N(Cc2ccc(C(=O)NN=C3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C,0,0.39024645,7546 -47263,Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2,0,0.50972223,3871 -47264,CS(=O)(=O)N(Cc1ccc(C(=O)NN=C2CCCC2)cc1)c1ccccc1,0,0.36913177,8451 -47283,Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.19646287,20317 -47284,CCOc1cccc2c1OC1(CCCCC1)N1N=C(c3cccnc3)CC21,0,0.43409514,5972 -47287,O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1,0,0.7437309,598 -47291,Cc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1,0,0.24641447,16017 -47315,COc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1Cl,0,0.20634854,19414 -47340,Cc1cccc(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)c1C,0,0.5426141,3161 -47341,O=C(NC1CCCC1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,0,0.0880886,28538 -47356,Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1,0,0.87725604,78 -47363,Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCCC3,0,0.29786247,12277 -47367,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NC(c1ccccc1)c1ccccc1,0,0.40738088,6884 -47374,Cc1cccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)n1,0,0.6874589,1063 -47388,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1,0,0.28091243,13462 -47396,COc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c(C(=O)O)c1OC,0,0.30864477,11612 -47399,COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1,0,0.46122828,5189 -47415,O=C(NCCO)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.20215069,19807 -47418,COc1ccc(-c2coc3cc4oc(=O)c5ccccc5c4cc23)cc1F,1,0.816634,221 -47424,O=C1CSC(=S)N1N=C1CCCCCC1,0,0.21507183,18640 -47449,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCCC1,0,0.28890342,12869 -47455,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1c2ccccc2cc2ccccc12,1,0.6009093,2136 -47457,O=C1C(CCCNC(=S)NCc2ccccc2)NC(=S)N1Cc1ccccc1,0,0.28016838,13503 -47472,CCOC(=O)c1cc2c(nc1NC(=S)NCc1ccccc1)CCCC2,0,0.3278077,10503 -47473,CC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],0,0.6681336,1250 -47474,O=C(N/N=C/c1ccccc1OCC(=O)N1CCCC1)C(=O)Nc1ccccc1F,0,0.321208,10874 -47475,Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(C3CCCCC3)nc21,0,0.28715286,13000 -47482,O=C(/C=C/c1ccccc1)n1cnnc1SC/C=C/c1ccccc1,0,0.31000027,11540 -47489,COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC,0,0.34257364,9697 -47492,Nc1nc(NCc2ccco2)nc(N2CCCCCC2)c1[N+](=O)[O-],0,0.42870793,6115 -47493,C/C(=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1cccs1,0,0.3246766,10671 -47523,N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccco1,0,0.58862114,2330 -47540,O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1,0,0.89673185,60 -47543,C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(c1ccccc1)c1ccccc1,0,0.16316226,23317 -47544,C/C(CC(=O)NCCCN1CCOCC1)=N\NC(=O)COc1cccc2ccccc12,0,0.19530497,20440 -47550,O=C(COc1cccc2ccccc12)NNC(=O)c1cnccn1,0,0.27136308,14135 -47570,O=C(N/N=C/c1cccc(OCC(=O)N2CCCC2)c1)C(=O)Nc1ccccc1F,0,0.15817456,23783 -47571,O=C(N/N=C\c1ccc(OCC(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1F,0,0.19346346,20625 -47600,COCc1cc(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)c1C#N,0,0.3008032,12100 -47609,COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC,0,0.4037923,7018 -47615,Cn1cnc([N+](=O)[O-])c1Oc1ccc2ccccc2c1,1,0.46063128,5207 -47616,CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1,0,0.398949,7203 -47620,c1ccc(-c2cnn3c(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1,0,0.7430433,605 -47623,O=C(Cn1c(=S)[nH]c2ccccc21)c1ccccc1,0,0.20063418,19948 -47663,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1,0,0.56419265,2769 -47675,Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCC3,0,0.28249833,13359 -47710,CC1(C)Cc2c(sc3ncnc(NNC(=S)NCc4ccccc4)c23)CO1,1,0.5045267,3996 -47711,N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2,0,0.4083744,6840 -47726,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(CSc2ccccn2)c1,0,0.48376942,4548 -47730,C=CCc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(CC)s4)cc3)c(=O)oc12,0,0.43758032,5863 -47742,O=C(NN1CCOCC1)c1cccc2ccccc12,0,0.26486078,14637 -47754,Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.4570059,5304 -47760,CCn1c(O)c(N=NC(=O)C2C(=O)NCC2c2ccccc2)c2ccccc21,0,0.39227596,7467 -47761,Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.31964794,10973 -47776,CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.59656286,2194 -47786,O=[N+]([O-])C12CNCN(CN(Cc3ccccc3)C1)C2,0,0.28756556,12968 -47789,Cc1ccc(C(=O)N(Nc2nc3ccccc3s2)C(=O)c2ccc(C)cc2)cc1,0,0.5322139,3357 -47802,CC1(C)CC(CCN(Cc2ccccc2)C(=O)c2ccco2)(c2ccccc2)CCO1,0,0.14938234,24604 -47811,O=[N+]([O-])c1cc2oc3c(c2c(C=NCc2ccccc2)c1O)CCCC3,0,0.49102688,4355 -47815,N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)N1CCN(c2ccccc2)CC1,0,0.33136582,10303 -47831,O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(OCc6ccccc6)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2,0,0.17815754,22030 -47833,COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.71453875,812 -47874,COc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1,0,0.29106954,12701 -47875,O=C(NCCN1CCOCC1)C(=O)NCC1CCCO1,0,0.19545859,20425 -47877,O=C1NC(=O)C(=C2CCCCCC2)S1,0,0.15842111,23766 -47892,Nc1nonc1C(=O)OCC(=O)c1ccc(Cl)cc1,0,0.23668855,16780 -47908,O=C(N/N=C/c1cccnc1)c1cc2ccccc2o1,0,0.5014345,4063 -47923,CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1,0,0.58243316,2436 -47927,Nc1nnn(CC(=O)N/N=C/c2cccc3ccccc23)n1,0,0.4495526,5520 -47942,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3,0,0.13986345,25400 -47973,O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCCCC1,0,0.34355724,9643 -48002,C=CCN1C(=O)NC(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O,0,0.2049796,19545 -48006,Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O,0,0.26715392,14471 -48007,O=C(NC(=S)N1CCOCC1)C12CC3CCC(CC(C3)C1)C2,0,0.1784616,22005 -48040,N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc2ccccc2c1,0,0.7635992,472 -48047,CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1,0,0.3917175,7483 -48049,S=c1nc[nH]c2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,0,0.7391747,637 -48055,O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,0,0.25237817,15562 -48058,Cc1cccc(C)c1NC(=O)C1(N2C(=O)CC2c2ccccc2)CCCCC1,0,0.22569768,17702 -48076,CC1(C)CC(C(CC(=O)Nc2nccs2)c2ccccc2)CCO1,0,0.20629264,19419 -48121,O=c1[nH]cnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,0,0.7541719,544 -48127,O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccccc1,0,0.57272846,2619 -48129,Cc1cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1C,0,0.6454719,1493 -48131,O=C(N/N=C/c1ccc(N2CCCCC2)o1)C(O)(c1ccccc1)c1ccccc1,0,0.6674648,1258 -48136,Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4s3)cn12,0,0.3617299,8838 -48178,O=C(CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1,0,0.24001063,16495 -48207,O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12,0,0.57421017,2584 -48246,Cc1nnc(SCC(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)s1,0,0.40966702,6786 -48286,N=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccccc2)cs1,0,0.83440834,177 -48295,CCSc1nc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2s1,0,0.18469363,21437 -48309,CCc1nnc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)s1,0,0.44831824,5556 -48313,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.21131963,18991 -48318,Cc1nc2c(cc1C(=O)N/N=C/c1ccc(O)c(O)c1)c(=O)n(C)c(=O)n2C,0,0.1028315,27868 -48325,CCN(Cc1ccccc1)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1,0,0.7608726,488 -48328,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(=O)OC)cc4)CC3)cc21,0,0.07633295,28942 -48340,Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccco3)nc21,0,0.21649757,18504 -48345,COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2,0,0.33669856,10015 -48355,O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1,1,0.5964157,2197 -48361,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1,0,0.2867159,13038 -48366,O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12,0,0.2852275,13142 -48371,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)c1,0,0.46615458,5032 -48376,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCC(C)CC2)cc1OC,0,0.58028376,2477 -48382,Cn1c(N/N=C/c2cccs2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,0,0.42851776,6125 -48383,O=C(OCc1ccccc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1,0,0.2905389,12734 -48387,CON1C(=O)C(=O)N(OC)C2CCCCCC21,0,0.18874103,21048 -48402,Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NC4CC4)sc3c2)nnc1-c1ccccc1,0,0.20268075,19757 -48403,COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)c1,0,0.35099038,9325 -48419,CC1(C)C(=O)OC(c2cccn2-c2ccc([N+](=O)[O-])cc2)C2(CCCCC2)C1=O,0,0.40558478,6941 -48420,CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccn1-c1ccc([N+](=O)[O-])cc1,0,0.26404357,14688 -48428,CC1(C)C(=O)OC(c2cccn2-c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O,0,0.35501274,9138 -48479,O=C1c2ccccc2C(=O)C12OC2c1cccc2ccccc12,0,0.79346764,318 -48504,O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1,0,0.6111584,1981 -48521,Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1,1,0.8146272,229 -48552,O=C1NC(=S)N(C2CC2)C(=O)/C1=C/c1ccc2c(c1)CCN2CCCCl,0,0.2811403,13445 -48564,COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4C3[C@H]2[N+](=O)[O-])cc1,0,0.39414743,7390 -48574,Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(COc3ccccc3)nc21,0,0.34944275,9386 -48583,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCCC2,0,0.7408729,628 -48588,CN(C(=S)SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1)C1CCCCC1,0,0.34589607,9549 -48600,O=c1c(/C=N/N2CCOCC2)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1,0,0.38861644,7636 -48607,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1,0,0.6972123,960 -48609,O=C(/C=C/c1ccco1)Nc1cccc2cccnc12,0,0.8943564,61 -48613,CCC1(C(=O)c2ccc(Cl)cc2)C2c3ccccc3OC(=O)C21C(=O)Nc1ccccc1,0,0.45562696,5344 -48622,CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)[nH]c(=S)[nH]c1=O,0,0.47888258,4686 -48629,CCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1,0,0.42677858,6165 -48639,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccncc1,0,0.3237073,10725 -48640,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1cccnc1,0,0.26406822,14686 -48642,O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/N1CCOCC1,0,0.10527278,27734 -48660,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2ncccc2c1,0,0.3403672,9830 -48664,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2cccs2)N1O,0,0.25172746,15628 -48668,COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC,0,0.7319252,679 -48686,O=C(N/N=C/c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1,0,0.2614973,14907 -48697,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3C)cc2)nc(C)n1,0,0.31957102,10976 -48704,COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(COc4ccccn4)c3)cnc12,0,0.6106515,1988 -48734,O=C(N/N=C/c1cccnc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1,0,0.119581066,26853 -48735,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCCCC1,0,0.24479175,16135 -48739,O=C1N=C(N2CCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1,0,0.6490312,1451 -48747,Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1,0,0.6478612,1463 -48757,COc1ccc(CC(=O)NNC(=O)CSc2nnc(C)n2-c2ccccc2)cc1,0,0.078126974,28891 -48767,CCn1c(SCC(=O)N=Nc2c(O)[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1,0,0.2950548,12433 -48777,COc1cc2oc(=O)c3c(c2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3,0,0.44064817,5784 -48783,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.27685505,13756 -48801,CC(=C\c1ccco1)/C=C(\C#N)C(=O)NCCc1c[nH]c2ccccc12,0,0.53972036,3222 -48806,O=C(CCC1CCCCC1)NNC(=O)c1cnccn1,1,0.27361274,13985 -48822,N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1nc2ccccc2s1,0,0.85048336,137 -48830,O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1O,0,0.91082865,45 -48831,O=c1c2ccccc2c(=O)n(Cc2ccccc2)n1Cc1ccccc1,0,0.49607813,4204 -48855,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2,0,0.13618109,25665 -48864,O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)NC1CCCCC1,0,0.22140713,18089 -48882,COc1ccc2cc(/C=C3\SC(=S)NC3=O)c(N3CCOCC3)nc2c1,0,0.80377376,266 -48889,O=C(COc1ccc2ccccc2c1)NNC(=O)c1cnccn1,0,0.2276359,17542 -48891,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C1CCCCC1,0,0.32511005,10644 -48894,NC(=O)C1CCN(C(=O)CSC(=S)N2CCCCC2)CC1,0,0.20247863,19771 -48917,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1,0,0.6150391,1925 -48922,COc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C3(C(=O)c4ccccc4C3=O)C3c4ccccc4C=NN32)cc1,0,0.51839805,3684 -48930,Clc1ccccc1-c1nc2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,0,0.71487904,810 -48934,CCOC(=O)c1c(NC2OC(=O)c3c2ccc(OC)c3OC)sc(C(=O)OC(C)(C)C)c1C,0,0.4650898,5067 -48983,O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1,0,0.62068737,1837 -49006,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2,0,0.21031198,19091 -49024,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.3806996,7954 -49026,O=C(/C=C/c1ccco1)N/C(=C\c1ccco1)C(=O)NCCc1nc2ccccc2[nH]1,0,0.28691185,13023 -49027,C=CCN1C(=O)/C(=C/c2ccc3c(c2)CCCN3CCC)C(=O)NC1=S,0,0.17359422,22419 -49033,COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1,0,0.85337603,130 -49043,C=CCC1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1,0,0.21492714,18650 -49044,C=C(C(=O)c1ccccc1)C(C)C(=C)C(=O)c1ccccc1,1,0.34226698,9715 -49064,CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(=O)NC2CCCCC2)N1,1,0.7337271,670 -49065,O=C(N/N=C/c1ccccn1)c1cc(-c2cccc3ccccc23)n[nH]1,0,0.8210843,208 -49066,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)o1,1,0.86385006,109 -49072,CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1,0,0.5745344,2578 -49092,Cc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1,0,0.27311507,14020 -49098,CCC12OC(=N)C(C#N)(C1C)C(C#N)(C#N)C(c1ccccc1)O2,0,0.304486,11868 -49105,Cn1nc(C(=O)N2CCOCC2)c([N+](=O)[O-])c1C(=O)N1CCOCC1,0,0.1649115,23182 -49116,CCOC(=O)/C=C1\Nc2ccccc2OC1=O,0,0.3499157,9367 -49123,N#CC1(C#N)C(c2ccccc2)OC23CCCCC2C1(C#N)C(=N)O3,0,0.22287273,17937 -49134,Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3nc(C)sc32)cc1,0,0.6946948,985 -49137,CC1(C)CC(=O)c2cc3c(nc2C1)CC(C)(C)CC3=O,0,0.5935628,2235 -49166,O=C(NC(=S)N1CCOCC1)C12CCC3CC(CC(C3)C1)C2,0,0.17911312,21944 -49206,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccco2)n(C)c1=O,0,0.17482695,22320 -49217,N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NCc1ccco1,0,0.6336529,1650 -49227,COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1,0,0.69208646,1009 -49243,CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1cccc2ccccc12,0,0.31630102,11173 -49245,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc2cccnc12,0,0.513243,3792 -49249,CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(CC1=O)C2(C)C,0,0.22092502,18128 -49259,CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1,0,0.69809186,954 -49261,O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21,0,0.18774208,21145 -49271,N#C/C(=C\c1c(N2CCCCCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1,0,0.45174035,5465 -49273,CC(=O)N1N=C(c2ccc3ccccc3c2)OC1(C)C,0,0.43772447,5857 -49275,O=C1C(Cl)=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)C(=O)c2ccccc21,1,0.8198113,211 -49302,C(#CCN1CCC(Cc2ccccc2)CC1)COCCOCc1ccccc1,0,0.255934,15320 -49315,CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1,0,0.4811452,4632 -49318,Cc1ccc2c(c1)C(=NC1CCCCC1)c1cc3ccccc3nc1-2,0,0.80193675,271 -49335,O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl,0,0.5148992,3753 -49346,O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccccc1Br,0,0.593236,2241 -49347,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,0,0.19869022,20132 -49389,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1,0,0.4179556,6483 -49391,O=C(NC1CCCCC1)C1(c2ccccc2)CC1(Cl)Cl,0,0.27593789,13814 -49420,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1,0,0.05845181,29341 -49428,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.4266783,6168 -49434,Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(=O)n(C)c1=O,0,0.10243392,27889 -49435,COc1ccc(CC(=O)Oc2cc(C)[nH]c(=O)c2[N+](=O)[O-])cc1,0,0.24100104,16416 -49454,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1,0,0.36951682,8430 -49468,O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1,0,0.6439526,1512 -49470,CC(/C=C1\SC(=S)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1,0,0.3287542,10436 -49480,Cc1cc(OC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c(=O)[nH]1,0,0.2358953,16850 -49483,Cc1nc2c(ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc32)s1,0,0.7272721,716 -49484,C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21,0,0.4777806,4723 -49493,O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.7175244,788 -49495,Cc1ccccc1-c1nnc(NC(=O)CSc2nc3ccccc3s2)s1,0,0.3428557,9681 -49500,Cc1nc2c(ccc3nc(NC(=O)Cc4cccc5ccccc45)sc32)s1,0,0.6495183,1444 -49502,CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1,0,0.33824015,9923 -49508,Cc1cc(OC(=O)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.35874778,8967 -49526,Cn1c(NNC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O,0,0.15539579,24054 -49527,COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1,1,0.74474186,594 -49528,O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.6722658,1211 -49551,O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1,0,0.13283464,25934 -49560,Nc1nc(NCC2CCCO2)nc(NCC2CCCO2)c1[N+](=O)[O-],0,0.29989454,12167 -49575,NC(=NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1,0,0.46792826,4992 -49602,Cc1c(O)ccc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O,0,0.36755455,8526 -49614,COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCCCCC2)cc1OC,0,0.5861503,2364 -49616,COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc4ccccc4c3)cc12,0,0.5928197,2250 -49621,CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3869241,7708 -49627,NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2,0,0.38186747,7905 -49634,COCCn1c(=NC(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21,0,0.5736353,2594 -49636,O=C(Nc1nc(-c2cccs2)cs1)C1=COCCO1,0,0.32672316,10556 -49639,CN(CCO)c1cc(N2CCN(C(=O)c3ccco3)CC2)c2nonc2c1[N+](=O)[O-],0,0.46200478,5163 -49655,CC(C)(C)c1nn2cnnc2n(/N=C/c2cccc3ccccc23)c1=O,0,0.20242749,19777 -49662,CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2,0,0.28909692,12854 -49663,Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)n(C)c1=O,0,0.10102044,27953 -49671,O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc2ccccc2c1,0,0.7695526,437 -49687,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1,0,0.5075571,3920 -49690,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0,0.1943783,20535 -49697,CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCN1CCOCC1,0,0.21492441,18651 -49711,Cc1ccc(NC(=O)NC(=O)N(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,0,0.23032637,17309 -49715,O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1cc2ccccc2oc1=O,0,0.6207287,1835 -49717,Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O,0,0.75011754,559 -49720,Cc1nc2c(ccc3nc(NC(=O)Cc4ccccc4)sc32)s1,0,0.7090178,861 -49756,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1,0,0.4214283,6361 -49763,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(=O)N2,0,0.22193015,18034 -49770,O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)C1=COCCO1,0,0.56366676,2779 -49779,O=C(NCCc1ccccc1)C(=O)c1c(-c2ccccc2)cc2ccccn12,0,0.41546655,6573 -49789,O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc4ccncc4c3)c1=O)=N2,0,0.39773083,7259 -49833,O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1,0,0.29211065,12624 -49866,CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C,0,0.6913394,1019 -49883,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,0,0.65871984,1344 -49897,CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCCC2,0,0.24060336,16453 -49908,O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1,0,0.11544511,27121 -49928,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C,0,0.5952087,2211 -49944,Cc1ccccc1-c1nnc(NC(=O)c2cc3ccccc3oc2=O)s1,0,0.70946145,854 -49948,Cc1nnc(SCc2cccc3ccccc23)n(N)c1=O,0,0.23382223,17019 -49990,CCOC(=O)NC1(Nc2cccc(Cl)c2)Oc2ccccc2O1,0,0.38358843,7836 -49991,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1,0,0.44965896,5516 -49997,O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccc2ccccc2c1,0,0.30541843,11815 -50025,O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.14483447,24987 -50032,O=C(NC(c1ccccc1)c1ccccc1)C1(c2cccs2)CCOCC1,0,0.29123875,12692 -50036,O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1ccccc1Cl,0,0.8157645,224 -50061,O=C1C(=O)N(CNc2cccnc2)c2ccccc21,0,0.50219387,4048 -50064,COC(=O)C1=C(NC(=O)COc2ccc(Cl)cc2Cl)CCS1,0,0.27473632,13897 -50074,COC(=O)C1=C(NC(=O)C2CCCCC2)CCS1,0,0.17495675,22308 -50079,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1,0,0.215299,18619 -50116,CC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,1,0.18765332,21154 -50139,COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccccc2)cc1,0,0.44506702,5652 -50152,Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2s1,0,0.26875362,14334 -50162,O=C(CCc1ccccc1)Nc1nnc(-c2ccccn2)o1,0,0.44815028,5561 -50171,O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1,0,0.47148964,4894 -50172,O=C(Cc1cccs1)Nc1nnc(SCc2cccc3ccccc23)s1,0,0.21825601,18363 -50177,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1-c1nc2ccccc2s1,0,0.49540976,4220 -50182,O=C(Nc1nnc(-c2ccco2)o1)c1cccc2ccccc12,0,0.55795354,2873 -50189,CC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1,0,0.175666,22247 -50190,O=C(Nc1nnc(-c2ccncc2)o1)C1CCCCC1,0,0.15444492,24152 -50211,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2,0,0.15474668,24117 -50222,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCCC2,0,0.22589774,17686 -50247,CSc1nnc(C)c(=O)n1COC(=O)COc1ccc2ccccc2c1,0,0.31766146,11102 -50258,O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=COCCO1,0,0.5634192,2785 -50264,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccc2c1OCO2,0,0.28224826,13373 -50295,COc1ccc(/C=C2\SC(=N)N(c3nccs3)C2=O)cc1OC,1,0.5550671,2930 -50306,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1,0,0.63075274,1692 -50309,O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1,0,0.6531994,1402 -50312,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2CCc2ccccc2)cc1,0,0.07889266,28867 -50334,CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2ccccc2Cl)C1,0,0.426103,6191 -50336,Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccccc1)CC2,0,0.7019061,914 -50349,O=C(NC1CCCCC1)c1sc(N2CCOCC2)nc1-c1ccccc1,0,0.29610348,12377 -50352,CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCCC3)c2c1,0,0.5127836,3802 -50364,CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1,0,0.10055292,27977 -50379,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.36926946,8443 -50395,O=C(NC(C(=O)c1ccccc1)N1CCCCCC1)c1ccco1,0,0.19459486,20520 -50397,O=C(/C=C/c1ccco1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.35480815,9154 -50424,COC(=O)C1=C(NC(=O)COc2ccc3ccccc3c2)CCS1,0,0.25114676,15661 -50426,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1)c1cccc2ccccc12,0,0.12280582,26648 -50431,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1,0,0.112239875,27338 -50432,O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1ccccc1,0,0.39866498,7214 -50448,O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)N1CCCC1,0,0.08115716,28780 -50477,CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1,0,0.48662966,4482 -50478,COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nccs4)nn23)cc1OC,0,0.2631558,14760 -50498,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sccc2C(=O)NN(C)C)cc1,0,0.20163992,19859 -50505,O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1,0,0.26306382,14763 -50518,CC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1,0,0.74727917,574 -50523,COc1cccc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)c1,0,0.4247879,6239 -50536,O=C(Cc1cccc2ccccc12)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.38535506,7759 -50562,O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.7175244,789 -50564,CSc1nnc(C)c(=O)n1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.18111657,21747 -50569,Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1,0,0.6755689,1183 -50570,Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.33402538,10147 -50571,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.32155165,10860 -50574,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3463827,9534 -50610,O=C(c1cccc2ccccc12)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1,0,0.401465,7099 -50614,Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24233024,16320 -50615,O=C(O)C1CC=CCC1C(=O)NCCc1csc(-c2ccccc2)n1,0,0.10743206,27617 -50617,COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1cccs1,0,0.23514637,16913 -50619,COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)cc1,0,0.1109393,27420 -50643,O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCC1,0,0.06158131,29279 -50661,O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCCC1,0,0.06158131,29280 -50664,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.34366035,9639 -50676,O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.32155165,10861 -50680,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.33676448,10007 -50685,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.2181575,18369 -50690,O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.33676448,10008 -50697,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.34366035,9640 -50699,CCSc1nc2c(c(=O)[nH]1)C(c1cccs1)C(C(=O)OC)=C(C)N2,0,0.22184636,18046 -50701,CC1(C)CC(=O)CC(=O)/C1=N\Nc1c(Cl)cc(Cl)cc1Cl,0,0.39846984,7227 -50704,O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,0,0.3004992,12114 -50741,COc1ccccc1NCCC(=O)OCC(=O)NC1CC1,0,0.07990268,28834 -50747,Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1,0,0.8056049,258 -50756,O=C1/C(=C/c2cccs2)Cc2ccccc21,0,0.614935,1926 -50758,O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1,0,0.16330256,23306 -50774,O=C(CSc1ccc2ccccc2c1)NC1CCCc2ccccc21,0,0.41009074,6765 -50782,CCCN1C(=O)/C(=N\OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21,0,0.23971763,16521 -50793,O=C(Cc1coc2cc3c(cc12)CCC3)NCC1(N2CCCCC2)CCCCC1,0,0.25720268,15229 -50797,COc1ccc(OCCSc2nnc3c(Cl)cc(Cl)cn23)cc1,0,0.27530843,13868 -50810,O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(CCO)c12,0,0.25808597,15166 -50820,Cc1noc(C)c1CN(C(=S)NC1CC1)c1ccccc1,0,0.24916254,15809 -50830,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1cccs1,0,0.16127916,23499 -50839,COCCN(CCOC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1ccc(Cl)cc1,0,0.58128333,2458 -50882,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccn2)nc2ccccc12,0,0.77940446,387 -50885,CC1C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(C)(C)C1,0,0.24718839,15959 -50894,CSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1,0,0.6101195,2001 -50903,Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3C)cs2)cc1,0,0.24489306,16131 -50925,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21,1,0.6779305,1159 -50926,O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.18645182,21268 -50927,CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21,0,0.21899073,18301 -50928,Cc1cccc(OCCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1,0,0.29680115,12330 -50931,O=C(OCC(=O)N1CCOCC1)c1ccccc1Cc1ccccc1,0,0.08928423,28491 -50942,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1,0,0.16137047,23490 -50946,COc1ccc(C(=O)NN2CC(O)=C(c3nc4ccccc4n3C)C2=N)cc1OC,0,0.47663358,4747 -50949,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C,0,0.3858254,7740 -50960,CC(C)(C)C1CCC(=NNC(=O)c2cc3c(s2)CCCC3)CC1,0,0.5095787,3875 -50969,O=C(COC(=O)c1ccc2ccccc2c1)NCCCc1ccccc1,0,0.15692559,23909 -50978,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,0,0.074048355,29008 -50981,COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2cc(C)cc(C)c2)ccc1Cl,0,0.5704708,2662 -50985,CC(NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2,0,0.14053735,25333 -50986,Cc1ccc(S(=O)(=O)N/N=C2/CCCCC2C2CCCCC2)cc1[N+](=O)[O-],0,0.27998734,13526 -50988,O=C(COC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11740871,26989 -50995,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)c1cccc([N+](=O)[O-])c1,0,0.24330589,16251 -51005,O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCCc2ccccc21,0,0.111768566,27372 -51019,CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3o2)c(Cl)c1=O,0,0.58180714,2450 -51031,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1,0,0.64942086,1445 -51037,C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1,0,0.32547322,10620 -51045,Cn1cnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.15776643,23820 -51051,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1ccc2c(c1)OCO2,0,0.4397244,5810 -51053,C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(N2CCOCC2)s1,0,0.42846614,6128 -51055,O=C(COC(=O)/C=C/c1cccs1)Nc1ccc2ccccc2c1,0,0.270266,14221 -51057,O=C(CSc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1,0,0.44726658,5586 -51061,O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OCc2ccccc2)cc1,0,0.2625489,14812 -51070,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1,0,0.21083201,19038 -51075,O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(c2ccccc2)CC1,0,0.65901774,1341 -51081,CC(CCc1ccccc1)NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1,0,0.19438536,20534 -51094,CCOc1ccc(Oc2c(/C=N/NC(=O)C3CC3)c(C)nn2-c2ccccc2)cc1,0,0.6596531,1335 -51101,O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12,0,0.21731713,18439 -51109,N=C1c2ccccc2CN1NC(=O)CC12CC3CC(CC(C3)C1)C2,0,0.22623849,17661 -51126,CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)Nc3ccccc3Oc3ccccc3)c2)cc1,0,0.2680544,14392 -51129,O=C(NN=C1CCC(c2ccccc2)CC1)c1ccccc1-n1cccc1,0,0.37941578,8006 -51133,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12,0,0.79980034,278 -51139,COc1ccccc1NC(=S)NC1CCC(CC2CCC(NC(=S)Nc3ccccc3OC)CC2)CC1,0,0.41425294,6611 -51147,CC1(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CC1(Cl)Cl,0,0.1308284,26080 -51149,Cc1c(C(=O)N/N=C/c2cccs2)nc2ccccn12,0,0.68691665,1069 -51162,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=C1CCCCCCC1,0,0.27118662,14153 -51173,Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.47520038,4791 -51186,COc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N1CCCC1,0,0.6790039,1146 -51192,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12,0,0.17249328,22503 -51197,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.12988484,26137 -51209,O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.33875453,9900 -51212,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc[n+]([O-])c1,0,0.19804116,20189 -51213,CCCCN(C(=O)CC(c1ccccc1)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.15934691,23683 -51217,O=C(/C=C/c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.24785984,15902 -51239,Cc1c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C,0,0.39247966,7460 -51245,O=C(CCCSc1nc2ccccc2[nH]1)NC(c1ccccc1)c1ccccc1,0,0.20692143,19356 -51251,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl,0,0.16780691,22917 -51259,CC1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.42926285,6091 -51260,O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl,0,0.21542127,18608 -51261,CN1CCN(C=NC2=NN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.29128373,12681 -51273,COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C\c3ccc(N(C)C)cc3)CCC2)cc(OC)c1OC,1,0.7720564,424 -51278,CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1,0,0.18271098,21609 -51279,CC1(C)CC2CC(C)(CN2C(=O)NC(=O)c2ccccc2)C1,0,0.22702877,17599 -51312,Cc1cc(C)nc(NN=C2CCCC2)n1,0,0.37407494,8233 -51323,O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC1CCCCC1,0,0.29454267,12474 -51331,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1cccc2ccccc12,0,0.35296533,9244 -51338,Cn1cccc1/C=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.37968856,7993 -51345,COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1,0,0.4360132,5912 -51346,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2ccccc2c1,0,0.49943736,4116 -51348,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1,0,0.574513,2580 -51349,O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1,0,0.40304926,7044 -51354,CCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C,0,0.23782192,16693 -51366,CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1cccc2ccccc12,0,0.25292566,15519 -51378,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cccc(Cl)c1,0,0.18234576,21639 -51382,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CC(C)CC(C)(C)C3)cc2)n1,0,0.2840111,13236 -51384,COc1ccc(CNC(=O)COC(=O)CCC2CCCCC2)cc1,0,0.17235802,22515 -51403,CCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)n(C)c1=O,0,0.23997205,16500 -51410,O=C(CSc1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1Cl,0,0.18674366,21251 -51415,C/C(=N\Nc1nc(C)cc(=O)[nH]1)C1CC1,0,0.2322211,17161 -51416,Cc1c(NS(=O)(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.30205986,12030 -51420,CC1CCCC(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C1C,0,0.18993257,20957 -51422,CC12COC3(C(N)=O)CC1CCC32C,0,0.38153732,7920 -51423,O=C1CCCC2(O)C1C(c1cccc(Br)c1)NC(=O)N2Cc1ccccc1,0,0.25662202,15275 -51431,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,0,0.15755726,23843 -51435,O=C(CSc1nnc(NC2CCCCC2)s1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.10229706,27897 -51450,CCCc1cc(=O)[nH]c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)n1,0,0.1483741,24695 -51454,Cc1ccccc1Nc1sc(C(=O)Nc2cccc(Cl)c2)c(N)c1C(N)=O,0,0.60785306,2037 -51455,O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1,0,0.1940286,20563 -51458,N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22904354,17425 -51479,O=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2,0,0.2139544,18738 -51482,FC(F)(F)c1ccc(N=Cc2sc(N3CCOCC3)nc2-c2ccccc2)cc1,0,0.6571378,1357 -51485,O=C(COC(=O)c1cccc2ccccc12)Nc1cccnc1Cl,0,0.2502942,15718 -51495,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1,0,0.24966344,15774 -51497,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1,0,0.3233609,10762 -51505,CN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-],0,0.41010296,6764 -51511,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.66812336,1251 -51520,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1,0,0.4607261,5200 -51525,O=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1,0,0.2132297,18800 -51537,CCc1nc(N=Nc2c(O)[nH]c3ccccc23)c2c3c(sc2n1)CCC3,0,0.7353936,655 -51540,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccccc1,1,0.46152002,5179 -51550,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.40469837,6989 -51553,COc1ccccc1NS(=O)(=O)c1cccc(N=C2N=C(N)c3ccccc32)c1,0,0.684549,1095 -51554,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1,0,0.41865137,6443 -51555,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.1471775,24793 -51556,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.1471775,24794 -51557,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1335721,25878 -51568,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NC1CCCCC1,0,0.091965996,28387 -51569,O=C(CC1SC(=NCCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1,0,0.51262116,3810 -51581,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cs1,0,0.59097326,2281 -51583,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)cc1,0,0.43101683,6048 -51591,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.16357368,23285 -51598,O=C(Nc1cccnc1)/C(N=Nc1cccnc1)=C(\O)c1ccccc1,0,0.28982422,12780 -51610,CCN(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc12,0,0.5368363,3281 -51612,CCNc1nc(NCC)n2c(SCC(=O)NCC3CCCCC3)nnc2n1,0,0.20355546,19662 -51627,COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2,0,0.11560194,27112 -51639,Cc1ccc(OCc2ccc(C#N)cc2)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1,0,0.29637063,12363 -51647,COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCCCCC2)c2ccccc2)c1,0,0.21643351,18509 -51674,O=C1CCC/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1,0,0.47204077,4872 -51688,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.36525667,8636 -51711,S=C(NC1CCCCC1)N(CCc1ccccc1)CCc1ccccc1,0,0.26821852,14372 -51720,Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1,0,0.19049312,20908 -51727,C/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1,0,0.17355964,22421 -51739,CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C,0,0.20091565,19918 -51750,N#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCCC2,0,0.28477812,13176 -51751,O=C(Cn1c(Cc2ccccc2)nc2ccccc21)NCc1ccc2c(c1)OCO2,0,0.46977237,4940 -51758,CCN(CC)c1ccc(/C=N/OCC(=O)N2CCCc3ccccc32)cc1,0,0.504162,4003 -51766,Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccncc1,0,0.3763726,8130 -51770,CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1,0,0.6612433,1318 -51772,Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1C2c1ccc(C(=O)O)cc1,0,0.1874778,21170 -51789,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C/c2c(OC)ccc3ccccc23)cc1,0,0.6538312,1396 -51794,Cc1sc2nc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C,0,0.3193928,10996 -51797,O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCC1,0,0.10845969,27553 -51804,CC1(C)CC2CC(C)(CN2C(=S)NC(=O)c2ccccc2Cl)C1,0,0.32515302,10639 -51806,O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3635862,8736 -51816,CC(OC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1,0,0.15317695,24274 -51819,COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=Nc1sc(N)nc1-c1ccccc1,0,0.26262474,14805 -51825,O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,0,0.14774641,24740 -51833,CCOC(=O)c1sc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1C,0,0.22814026,17501 -51864,COc1ccc(CC(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1,0,0.38458985,7794 -51875,O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2,0,0.16981561,22750 -51887,O=C(CCNC(=O)c1ccccc1Cl)NCC12CC3CC(CC(C3)C1)C2,0,0.11512783,27145 -51893,N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2,0,0.55004746,3016 -51894,O=C(COC(=O)CCc1nc2ccccc2n1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.2800824,13514 -51898,Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)c(C)c1,0,0.15147649,24413 -51899,O=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)NCc1cccs1,0,0.39438936,7385 -51902,C/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,0,0.44587982,5626 -51910,CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.4348857,5950 -51916,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(c3ccccn3)c3ccccn3)ccc21,0,0.3771557,8098 -51919,COc1ccc(C(C)(C)C)cc1NC(=O)CNc1cccc2ccccc12,0,0.46178266,5172 -51922,Cc1c(NC(=O)C(C)OC(=O)c2cc(Cl)nc(Cl)c2)c(=O)n(-c2ccccc2)n1C,0,0.27562904,13837 -51923,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NC2CCCC2)cc1,0,0.2299183,17350 -51952,N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1,0,0.688203,1051 -51955,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1,0,0.46249792,5148 -51967,O=C(COC(=O)C1CC(O)CN1C(=O)Oc1ccccc1)c1ccc(Br)cc1,0,0.21039827,19086 -51978,COC(=O)C1=C(C)NC(c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C,0,0.52358085,3561 -51983,O=C(Nc1cccc2oc(=O)ccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,0.5661768,2737 -51992,COc1ccc(C2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1,0,0.3300375,10355 -51993,O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.5098388,3867 -51994,CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)CCC3)CC1,0,0.08618739,28604 -51995,O=C(CC(NC(=O)C(F)(F)F)c1ccccc1)Nc1nnc(CCc2ccccc2)s1,0,0.16205473,23429 -51996,O=C(NNc1c2ccccc2nc2ccccc12)c1cc2ccccc2cc1O,0,0.74380255,596 -52007,CN1CCN(NC(=O)C2CC2)CC1,0,0.26151764,14905 -52011,Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O,0,0.5584975,2859 -52016,Cc1ccc(S(=O)(=O)NN=C2CCN(Cc3ccccc3)CC2)cc1,0,0.40985337,6775 -52025,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,1,0.28682923,13029 -52040,O=P(c1ccccc1)(c1ccccc1)c1nc2ccccc2s1,0,0.5895435,2311 -52042,Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10186967,27913 -52055,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1,0,0.2831893,13308 -52057,O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1,0,0.2834371,13287 -52060,CCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1,1,0.2723968,14074 -52062,COc1cccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O,1,0.8653758,104 -52067,O=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1,1,0.12673348,26353 -52076,COc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccco2)ccc1O,1,0.07511801,28977 -52086,Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1,0,0.3149036,11252 -52093,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C2CC2)cc1,0,0.17244424,22506 -52094,Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1nccs1,0,0.63807,1590 -52113,O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12,0,0.339313,9869 -52120,O=C(CSCc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,0,0.1760019,22215 -52131,C[NH+]1CCC2(CC1)C(C#N)=C(N)NC([S-])=C2C#N,0,0.21250354,18885 -52133,CC1CCCCC1NC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.17768203,22063 -52144,COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccco1)oc1ccccc12,0,0.803928,265 -52145,O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.2770923,13737 -52147,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CSc1nc2ccccc2s1,1,0.49548098,4219 -52155,CC1CCC(NC(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)CC1,0,0.16698156,23009 -52156,CC1CC(C)CN(C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)C1,0,0.062313978,29256 -52160,CC1CCN(c2c(NCc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(=O)c2=O)CC1,0,0.41135216,6731 -52165,Cc1cc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)no1,0,0.3993203,7188 -52169,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.26779625,14411 -52171,Cc1ccc2oc(=O)c3cc(C(=O)Nc4cc(-c5cccc(F)c5)no4)sc3c2c1,0,0.5609424,2822 -52175,CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1,0,0.19456932,20524 -52177,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccnc1,0,0.1443808,25023 -52178,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCCC1,0,0.18767086,21153 -52197,O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2,0,0.21935557,18264 -52213,COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)SC1=Nc1ccccc1,0,0.4012383,7108 -52220,O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccncc1,0,0.14069043,25317 -52222,O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)N1CCOCC1,0,0.17691459,22127 -52223,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1,0,0.11071854,27430 -52238,Cc1ccn2c(-c3n[nH]c(=S)n3Cc3ccccc3)c(C)nc2c1,0,0.3890875,7616 -52239,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,0,0.49472612,4244 -52241,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,0,0.62354165,1793 -52255,CC1=C(n2nnc([N+](=O)[O-])n2)C(c2cccnc2)C(C#N)=C(N)O1,0,0.58921283,2321 -52261,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1,0,0.38193014,7902 -52262,CC(=O)c1cn(CCCCCCCn2cc(C(C)=O)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.17328551,22444 -52265,CNS(=O)(=O)c1cnccc1N1CCN(C)CC1,0,0.1948284,20493 -52270,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3cccnc3)CC2)cc1,0,0.123717986,26590 -52279,COc1ccc(-c2nc(=S)c3c([nH]2)Oc2ccc(C)cc2C3)cc1O,0,0.68893737,1044 -52280,O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1,0,0.23547335,16884 -52282,COc1ccccc1OCc1ccc(C(=O)N/N=C/c2ccco2)cc1,0,0.61738575,1892 -52284,COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC,0,0.567129,2716 -52292,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0,0.1372772,25591 -52300,CCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O,0,0.521665,3600 -52307,O=C1O/C(=C/c2ccccc2)N=C1c1ccccc1,0,0.65622824,1365 -52322,Cc1cc2cc(CCNC(=O)C3c4ccccc4Oc4ccccc43)c(=O)[nH]c2cc1C,0,0.46220142,5156 -52324,COc1ccc2cc(CCN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2c1,0,0.5726438,2620 -52341,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1,0,0.42646047,6175 -52347,CN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1,0,0.20378573,19643 -52348,COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1,0,0.19809707,20188 -52370,O=C1c2ccccc2-c2c1cccc2C(=O)N1CCCCCC1,1,0.49517253,4228 -52373,CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc2c(c1)OCCO2,1,0.68615824,1079 -52374,O/N=C1/C2C3C(Br)C4C5CC(C1C53)C24,0,0.22476704,17777 -52381,COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)C1C(=O)OC,0,0.5426996,3159 -52395,c1cc2c(cn1)cnc1cscc12,0,0.23709787,16740 -52401,c1cc2c(cnc3cscc32)s1,0,0.30127242,12072 -52404,CC(C)=C1C2CCC1C(C(=O)NCCc1ccccc1)C2C(=O)O,0,0.15460959,24131 -52406,CCOC(=O)c1cccc2c(=O)c(C(=O)c3ccc(Cl)cc3)c(C(=O)OC)[nH]c12,0,0.5194135,3662 -52417,Cn1c(=O)n(C)c2cc(/C=N/NC(=S)NCc3ccccc3)ccc21,0,0.3205944,10919 -52420,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)c1,0,0.27650434,13774 -52421,O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,0,0.8663964,102 -52424,O=C1C=C(c2ccccc2)CC(/C=C/c2ccccc2)C1,0,0.5308494,3395 -52435,COc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.4927448,4307 -52437,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2,0,0.077024065,28919 -52446,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1C1CC1,0,0.13492413,25766 -52457,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.2513346,15653 -52466,O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.18265836,21613 -52475,O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.5498946,3021 -52480,CCN(Cc1ccccc1)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.5289888,3440 -52487,Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCCC1,0,0.22799107,17518 -52497,c1ccc2cc(CSCc3nc4ccccc4[nH]3)ccc2c1,0,0.53923535,3237 -52498,CC1C/C(=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC(C)(C)C1,0,0.15697993,23904 -52499,CC(C)n1c(O)c(N=Nc2ccc(Cl)nn2)c2ccccc21,0,0.48952872,4413 -52502,Cc1cc(=O)[nH]c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1,0,0.25637493,15297 -52508,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(c2ccccc2)c2ccccc2)c1,0,0.56605494,2739 -52517,COCC(C)n1c(C)cc(C(=O)COC(=O)CN=C2NS(=O)(=O)c3ccccc32)c1C,0,0.15514773,24076 -52518,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC(C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-],0,0.35184616,9294 -52521,CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O,0,0.1816888,21696 -52528,O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2c(c1)CCC2,0,0.215974,18554 -52535,CC(C)(C)C1CCC(=NNC(=O)c2cc(-c3ccccc3)n[nH]2)CC1,0,0.50868744,3896 -52544,O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.15419199,24173 -52551,COc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.20276725,19747 -52553,O=S(=O)(NC1=NCCC1)c1cccc(NC(=S)NCCc2ccccc2)c1,0,0.1970531,20270 -52560,Cn1c(N)c(C(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(C)c1=O,0,0.31469345,11268 -52561,COCCn1c(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)nnc1-c1ccncc1,0,0.16076244,23557 -52564,N#CCCN(C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccc(F)cc1,0,0.18572433,21338 -52571,O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.23307501,17074 -52573,CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)s1,0,0.40667385,6903 -52599,Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3nnc(C4CC4)s3)cc12,0,0.51553714,3739 -52600,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCCC2,0,0.7408729,629 -52608,O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12262793,26656 -52614,COc1cc(/C=C/C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)ccc1O,0,0.2767744,13763 -52620,COc1ccc(NC(=O)CC2CCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.2092182,19188 -52631,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl,0,0.29290855,12571 -52641,Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.38109082,7932 -52642,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CS2,0,0.14479578,24991 -52650,CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18664801,21257 -52658,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.2044654,19591 -52659,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1,0,0.39326116,7423 -52667,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1OCc1c(C)noc1C,0,0.16048895,23580 -52674,Cn1c(O)c(/C=C/C=Nc2ccccc2)c(=O)n(C)c1=S,0,0.51564485,3736 -52677,O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1,1,0.90718174,49 -52687,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.7893218,342 -52695,O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)n[nH]1,0,0.6116925,1973 -52697,CC(C)(C)C(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21,0,0.40692598,6897 -52703,COc1ccc2nc(-n3c(O)c(C4=c5ccccc5=NC4=O)[nH]c3=S)sc2c1,0,0.6057733,2060 -52704,N#C/C(=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1ccc(F)cc1,0,0.5325853,3350 -52714,COCCOC(=O)C1=C(C)NC(=O)NC1c1c(Cl)nc2ccccn2c1=O,0,0.1713139,22619 -52720,O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12,1,0.7370574,647 -52722,O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1ccccc1,0,0.23104762,17246 -52731,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C/c1c[nH]c2ccccc12,0,0.5176527,3695 -52738,O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1cccc2ccccc12,0,0.31788278,11087 -52740,O=C(CSc1nnc(SCc2ccccc2)s1)NNC(=S)Nc1ccccc1,0,0.3679253,8509 -52751,O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1,0,0.857043,121 -52754,COC(=O)CSc1nc(N)c2c3c(sc2n1)C(c1ccccc1)SC(c1ccccc1)C3,0,0.52637887,3496 -52779,C/C(=N\NC(=O)c1nonc1N)c1cccs1,0,0.3704041,8386 -52783,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc2ccccc2cc1O,0,0.57004964,2665 -52784,N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.25857532,15118 -52786,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1,0,0.4090816,6815 -52787,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccc(=O)[nH]c1,0,0.44634405,5612 -52791,O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.40508848,6967 -52792,O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.19298413,20674 -52800,CO[C@H]1[C@@H](OC)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C#N)[C@@H]1O,0,0.27283493,14044 -52803,C/C(=C/CCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O,0,0.27562445,13838 -52804,C=C(C)[C@@H]1CCC2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0,0.22034523,18172 -52806,C=C1C(O)C[C@H]2C(=C)CCC3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12,0,0.36141205,8847 -52807,CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)C(C[C@H](O)C2(C)C)[C@](C)(O)[C@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O,0,0.337137,9979 -52809,CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21,0,0.21976027,18219 -52818,O=c1c2ccccc2c(C=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)n1-c1ccc(Cl)cn1,0,0.3623331,8812 -52821,O=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.08304095,28723 -52827,O=C(Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.46265772,5144 -52829,O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1,0,0.12653382,26368 -52831,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1,0,0.13644148,25651 -52835,COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1O,0,0.49731737,4164 -52846,O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)NCc1ccco1,0,0.6122761,1962 -52847,O=C(NC1CCCCC1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.395468,7343 -52849,CCOc1ccc(CNC(=O)CCc2cn(Cc3ccccc3)c3ccccc23)cc1,0,0.48157015,4618 -52851,O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1[N+](=O)[O-],0,0.6197553,1854 -52863,O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc2ccccc2c1,0,0.5499416,3019 -52872,COc1cccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1,0,0.45439893,5392 -52874,O=c1c2cccnc2[nH]c(=S)n1Cc1ccccc1,0,0.2823973,13367 -52904,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCC1,0,0.35498735,9142 -52909,O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2ccccc2c1,0,0.6865629,1076 -52910,O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1cccc2ccccc12,0,0.35716504,9039 -52912,O=C1CC(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C(=O)N1c1ccccc1,0,0.50600314,3962 -52921,NC(=O)c1ccsc1NC(=O)c1cc(=O)c2ccccc2o1,0,0.21958365,18239 -52928,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1,0,0.2762475,13793 -52929,COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc3nc(SC)sc3c2)cc1,0,0.49493203,4235 -52930,O=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1,0,0.39089054,7520 -52936,CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O,0,0.3198647,10962 -52937,O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,0,0.49355367,4281 -52944,Cc1ccc(NC(=O)COC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1,0,0.15404688,24188 -52946,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1,0,0.75888354,506 -52947,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1,0,0.34261888,9694 -52952,COc1ccccc1N(C(=O)c1cncc(Br)c1)c1nc(-c2ccc(C)cc2)cs1,0,0.73991144,633 -52963,COc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)ccc1O,0,0.469245,4959 -52984,O=C(NC1=NCCS1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12,0,0.7503125,557 -52998,COc1cc(C(=O)NC2CCCCC2)ccc1OCc1ccc(Cl)cc1Cl,0,0.48853925,4443 -53001,COC(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)cc([N+](=O)[O-])c1,0,0.3282753,10468 -53002,c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1,1,0.58276623,2431 -53010,O=[N+]([O-])c1cc2c(cc1/C=N/n1c(-c3ccccn3)n[nH]c1=S)OCO2,0,0.27495947,13887 -53023,Cc1cccc(C(=O)NC(=S)N2CCN(C(=S)NC(=O)c3cccc(C)c3)CC2)c1,0,0.30919197,11584 -53024,NS(=O)(=O)c1ccc(CCNC(=O)Cc2c[nH]c3ccccc23)cc1,0,0.2412253,16395 -53035,CC(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2,0,0.18550876,21361 -53037,O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.19207376,20760 -53043,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(c1ccccc1)c1ccccc1,0,0.20160055,19864 -53050,CCOC(=O)Cc1csc(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1,0,0.13242622,25964 -53061,COc1ccc2c(-c3cc4ccc(OCc5ccc(F)cc5)cc4oc3=O)cc(=O)oc2c1,0,0.75176376,550 -53070,O=C(O)c1ccc(N/N=C/c2ccc3ncccc3c2)cc1,0,0.5546433,2940 -53074,Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1cccs1,0,0.5753956,2562 -53076,COc1ccc(/C=C/C(=O)Nc2nonc2NC(C)=O)cc1,0,0.46065497,5206 -53087,Cc1nnc(SCC(=O)N2CCOCC2)[nH]c1=O,0,0.034529842,29534 -53088,Cc1cc(C)nc(-n2cc(C(=O)c3cc(F)ccc3O)cn2)n1,0,0.59198,2270 -53095,Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCCC1,0,0.26880673,14329 -53097,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.08253166,28740 -53099,COc1cc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O,0,0.76666003,455 -53114,CC1=C(C(=O)Nc2cc(C)ccn2)C(c2cnn(C)c2)C2=C(CC(c3ccccc3)CC2=O)N1,0,0.75804406,509 -53135,COc1cc(/C=N\NC(=O)C2CC3C=CC2C3)ccc1O,0,0.3243125,10690 -53136,Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1,0,0.5480684,3044 -53162,CC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12,0,0.43997023,5803 -53167,O=C(NC1CC1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.30227953,12015 -53171,C/C(CC(=O)Nc1cccnc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1,0,0.35615402,9087 -53177,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccoc2C)C1,0,0.33693367,9994 -53202,O=C(N/N=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(F)cc1,0,0.4313841,6035 -53227,CCN(CCNC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1)c1ccccc1,0,0.20585811,19454 -53240,O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccc3ccccc3c2)n[nH]1,1,0.7236825,741 -53255,O=C(O)CCN1C(=O)CC(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O,0,0.2720049,14101 -53257,Cc1ccc2nc(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2c1,0,0.74116135,623 -53260,Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1,0,0.437944,5849 -53275,CN1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1,1,0.57148504,2646 -53288,CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC,0,0.39745578,7270 -53292,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CC3)c2c1,0,0.26336882,14743 -53296,Cc1nc2cc(N=NC3=C(O)CCCC3=O)ccc2s1,0,0.44339427,5698 -53302,CC(OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.20730758,19330 -53304,COc1ccccc1/C=N\N=C(\N)c1ccccn1,0,0.5481883,3041 -53306,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1,0,0.07286662,29032 -53330,O=C1CCC(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)=NN1,0,0.442436,5728 -53331,O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1,0,0.39148507,7497 -53332,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.24923292,15805 -53347,O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(Cl)cc1Cl,0,0.08448711,28672 -53365,Cc1cc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cc(C)[nH]n2)n[nH]1,0,0.11474497,27179 -53367,O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cc2cc([N+](=O)[O-])ccc2s1,0,0.7845752,365 -53373,O=c1oc2ccc(Cl)cc2cc1-c1nnc(Nc2cccc(C(F)(F)F)c2)s1,0,0.75579506,530 -53375,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.3742357,8231 -53376,Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O,0,0.1689695,22816 -53378,Cn1ncc2c(NNC(=O)Cc3cccc4ccccc34)ncnc21,0,0.39806005,7245 -53380,O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.37004772,8404 -53382,Cc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C,1,0.17966096,21888 -53407,CC1CCN(c2c(NCc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)c(=O)c2=O)CC1,0,0.26534525,14602 -53418,O=C(N/N=C/c1c[nH]c2c1ccc1ccccc12)c1ccc([N+](=O)[O-])cc1,0,0.8259723,195 -53419,N#Cc1c(Nc2ccccc2)sc(C(=O)C2CC2)c1N,0,0.41583335,6563 -53427,Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12,0,0.8631212,110 -53436,CCC(NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCC1,0,0.15538386,24056 -53438,O=C(NCCc1ccccc1)C(=O)NCc1ccncc1,0,0.19112104,20847 -53442,CCOC(O)[C@H]1N[C@@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1,0,0.20215388,19805 -53447,COc1cc(OC)c(C2SCCCS2)cc1OC,0,0.3410849,9786 -53454,COc1ccc2cc(C(C)c3nc4ccccc4c(=O)n3N)ccc2c1,0,0.58296967,2426 -53457,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccsc1,0,0.16721901,22983 -53472,O=C(CCc1ccccc1)N1CCCN(C(=O)CCc2ccccc2)CC1,0,0.15118948,24437 -53482,O=c1c(C=Nc2cccnc2Cl)c(O)n(CCCCl)c(=O)n1C1CCCCC1,0,0.4498349,5514 -53483,O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1,0,0.15736122,23862 -53487,CN1C(=O)/C(=C/c2ccco2)SC1=Nc1ccc(N2CCOCC2)cc1,0,0.75924283,504 -53502,O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc12,0,0.6773692,1168 -53515,COc1ccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)cc1,0,0.34641168,9530 -53521,O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2ccccc12,0,0.77669364,398 -53543,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(N2C(=O)CCC2=O)c1,0,0.25253034,15549 -53544,O=C(NC(=S)Nc1nc2c(ccc3ccccc32)s1)c1cccs1,0,0.76735294,449 -53548,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccco1,0,0.11068981,27434 -53581,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2,0,0.1259476,26408 -53582,O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1,0,0.308798,11604 -53583,Cc1sc2nc(N3CCOCC3)[nH]c(=O)c2c1-c1ccccc1,0,0.57950544,2492 -53595,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl,0,0.5687621,2687 -53610,CCOC(=O)c1sc2nc(C)nc(SCC(=O)NC(C)CCc3ccccc3)c2c1C,0,0.36260796,8798 -53612,Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O,0,0.29837346,12249 -53614,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1,0,0.37948707,8003 -53620,COc1ccc(CCNC(=O)COC(=O)Cc2cccc3ccccc23)cc1,0,0.20089015,19921 -53627,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1,0,0.24378844,16209 -53636,O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnnn1-c1ccccc1,1,0.42354292,6280 -53637,O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.24816076,15880 -53658,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1,0,0.44907877,5532 -53660,O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12,0,0.5470314,3069 -53666,COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1,0,0.33918515,9876 -53672,COc1ccc(NC2=CC(=O)N(C)C2=O)cc1,0,0.36404854,8698 -53687,CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.22185102,18043 -53691,Cc1nn(-c2nnc(NC3CCCCC3)nn2)c(C)c1Br,0,0.36394143,8704 -53696,C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1csc(N)n1,0,0.20206825,19814 -53707,O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12,0,0.5186842,3678 -53710,N#C/C(=C(/O)CSC(=S)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2[nH]1,0,0.36675256,8562 -53720,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CSc1nc2ccccc2o1,0,0.18569958,21342 -53728,Cn1c(=O)c2ncn(CC(=O)NCCOCc3ccccc3Cl)c2n(C)c1=O,0,0.2144989,18685 -53739,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,0,0.3951072,7358 -53761,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c3c(nc4ccccc24)CCC3)c1,0,0.5805831,2472 -53767,Cc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C,0,0.4514986,5471 -53777,O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCOCC1,0,0.13526954,25738 -53781,O=C(Nc1ccccn1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.53935903,3233 -53784,Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C1CC1,0,0.3639252,8706 -53787,O=C(CC1SC(=NCC2CCCO2)NC1=O)Nc1cccc2ccccc12,0,0.23449452,16974 -53789,Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2,1,0.40907094,6817 -53793,O=C(CSc1cccc2cccc(Cl)c12)NCc1cccs1,0,0.32614225,10594 -53804,Cc1cc(C(=O)COC(=O)CC2Sc3ccccc3NC2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.2718941,14107 -53810,COc1ccccc1/C=C(/CC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2s1,0,0.6947657,984 -53812,CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc(F)cc1Cl,0,0.3133532,11342 -53815,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NCc1cccs1,0,0.16127916,23500 -53831,O=C(CSc1ccc2ccccc2c1Br)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.15266263,24305 -53845,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cnccn1,0,0.6520855,1413 -53852,CC(C)Cn1c(N)c(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c(=O)n(C)c1=O,0,0.21552955,18600 -53863,CC/C(=N\Nc1cccc2ccccc12)c1c(O)[nH]c(=O)[nH]c1=O,0,0.56243354,2798 -53865,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,0,0.23255986,17133 -53875,COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.404495,6998 -53876,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(c1ccccc1)c1ccccc1,0,0.23842788,16643 -53880,O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1,0,0.4493776,5526 -53887,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1C,0,0.22522181,17736 -53891,O=C(COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)NC1CCCC1,0,0.31390905,11315 -53897,O=c1cc(/N=C/c2coc3c(ccc4ccccc43)c2=O)[nH]c(=S)[nH]1,0,0.28059688,13479 -53898,O=C(COC(=O)CCc1ccccc1)NC(c1ccccc1)c1ccccc1,0,0.16267592,23367 -53900,O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NC1=NCCS1,0,0.47838134,4708 -53901,COc1ccc(-c2ccc(-c3nc4c(c(=O)[nH]c(=O)n4Cc4ccccc4)n3C)o2)c([N+](=O)[O-])c1,0,0.5320693,3360 -53904,COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCCCc1ccccc1)c(=O)n2Cc1ccccc1,0,0.18061529,21793 -53905,Cc1cc(C2=NNC(=NC3CCCCC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.7600735,494 -53907,Cn1cnnc1Sc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],0,0.2840415,13234 -53908,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C,0,0.32639816,10581 -53909,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12,0,0.50077605,4084 -53919,Cc1nc2ccccc2nc1OCC(=O)Nc1ccc2ccccc2c1,0,0.52799153,3463 -53929,O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.4570468,5302 -53950,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CC1,0,0.085526265,28628 -53953,O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1,0,0.14122283,25272 -53955,COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc(NC(=O)c2cccs2)c1OC,0,0.29760647,12292 -53956,CCOc1ccc(/C=N/OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC,0,0.3990317,7199 -53967,CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.11359644,27256 -53973,CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O,0,0.33905897,9883 -53983,O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccccc1Oc1ccccc1,0,0.53201795,3362 -53985,CC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O,0,0.17142521,22609 -53987,CC(=O)NC(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1,0,0.15372714,24227 -53990,Cc1cc(NC(=O)COC(=O)c2oc3c(Cl)cccc3c2C)no1,0,0.16933173,22786 -53998,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.25375977,15469 -54025,CCCCN(C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12)c1ccccc1,0,0.38338283,7847 -54032,Cc1cc(=O)[nH]c(N/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)n1,0,0.38772044,7677 -54038,CCCCN=C1SC(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)C(N)=C1C(=O)N1CCOCC1,0,0.13965729,25422 -54041,O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cccc2ccccc12,0,0.12979454,26143 -54057,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.531017,3391 -54075,Cc1nc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1Br,0,0.50729287,3928 -54084,Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1,0,0.37832233,8055 -54113,Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCCC2)n1,0,0.23347814,17052 -54122,COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1,0,0.22433546,17811 -54123,O=C(OCCN1CCN(CCOCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1,0,0.18984357,20960 -54126,O=S1(=O)CCC(NC(=S)N2CCCCCC2)C1,0,0.38307148,7861 -54128,O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.23844777,16640 -54130,CN1CC2(C)OC(=O)C(Cl)=C2CC1c1ccccc1,0,0.27980128,13534 -54139,CC1CN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1,0,0.21413097,18723 -54145,CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)C1c1ccco1,0,0.6577018,1350 -54148,COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)CCCC4)cc1,0,0.2645121,14650 -54150,Cc1oc(/C=N/NC(=O)CC2(C)OCCO2)cc1Br,0,0.25940457,15057 -54173,CC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C,0,0.71840596,785 -54193,Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.5580569,2871 -54223,C=CCSc1nnc2c(n1)OC(c1ccco1)Nc1ccccc1-2,0,0.15502115,24089 -54226,COc1ccc(/C=C/C=C2\N=C(SC)SC2=O)cc1,0,0.66988957,1228 -54248,O=C(c1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,0,0.33289558,10210 -54250,N/C(=N\OC(=O)CCCc1ccccc1)c1ccccn1,0,0.28416544,13225 -54254,O=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.30843458,11630 -54279,O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O,0,0.4012973,7106 -54290,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1,0,0.079453975,28846 -54293,O=C(CN1CCCC1=O)NC1C2CC3CC(C2)CC1C3,0,0.17714371,22105 -54296,NCCNc1ccc([N+](=O)[O-])c(NC2CC2)c1,0,0.22230116,17997 -54297,N=c1c2c3c(sc2ncn1Cc1ccccc1)CCCC3,0,0.4843631,4529 -54306,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2sc3c(c12)CCCC3,0,0.25725985,15225 -54311,O=C(CSCC(=O)NC1CCCC1)Nc1ccccc1,0,0.15852012,23755 -54316,O=C(NN(C(=O)C1CC1)c1nc2ccccc2s1)C1CC1,0,0.17650242,22169 -54317,CC1=C(C(=O)OCCc2ccccc2)C(c2ccsc2)NC(=O)N1C,0,0.115776315,27101 -54318,O=C(/C=C/c1cccs1)N1CCc2ccccc21,0,0.55409294,2951 -54327,c1cnc2c(c1)ncc1cscc12,0,0.3178658,11088 -54328,O=C1CCC(=O)N1c1cccc(OS(=O)(=O)c2ccccc2)c1,0,0.38034266,7965 -54331,COc1cc(NC(=O)C(=O)NNC(=O)C2CCCCC2)c(OC)cc1Cl,0,0.1051403,27744 -54348,CC(=O)N1c2ccccc2Nc2ccccc21,0,0.40767685,6871 -54349,O=C(C(=C1NCCN1)n1cncn1)c1ccccc1,0,0.24632834,16024 -54350,C/C(Cc1ccccc1)=N\NC(=O)C1CCCCC1,0,0.32868907,10442 -54352,CSc1nccc(Oc2cncc(Cl)c2)n1,0,0.30665022,11739 -54355,CCOC(=O)c1c(NC(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC(C)C2,0,0.18679711,21245 -54370,O=C(NC(=O)c1ccc(Cl)cc1)OC1CCCCC1,0,0.24644989,16015 -54373,COc1ccc(Nc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)s2)cc1,0,0.4953732,4221 -54379,O=C(COC(=O)/C=C/c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.14130388,25261 -54394,CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1,0,0.461821,5170 -54401,CCOC(=O)[C@@]12C(=O)C(=O)N[C@]1(c1ccccc1)C1OCCCC12,0,0.15266159,24306 -54418,COc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCCC1,0,0.2829259,13328 -54426,CC(C)CNC1=C(C(=S)Nc2ccccc2)C(=O)CC(C)(C)C1,0,0.18423548,21478 -54433,O=C(C1CCN(CC2CC=CCC2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.2537873,15467 -54442,N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1,1,0.684255,1098 -54444,O=C(COc1nc2ccccc2nc1N1CCOCC1)NC1CCCCC1,0,0.15378205,24222 -54478,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1,0,0.33658487,10023 -54495,CCOC(=O)c1c(NC(=O)CSC(=S)N2CCOCC2)sc(C)c1C,0,0.17852992,21999 -54503,O=C(NN=C1CCN(Cc2ccccc2)CC1)C(O)c1ccccc1,0,0.28224933,13372 -54506,O=C(Cc1ccccc1)Nc1cccc(N2C(=O)C=CC2=O)c1,1,0.49694857,4173 -54509,Cc1ccc(/C=C2/C(=O)N=C(N)N2C)s1,0,0.4341111,5971 -54522,O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NCC1CCCCC1,0,0.18565974,21346 -54528,O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.53737366,3269 -54535,c1ccc2c(-c3nnc4n3CCCCC4)cc(-c3ccncc3)nc2c1,0,0.25508446,15377 -54541,COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1,0,0.18670575,21255 -54542,O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NC(c1ccccc1)c1ccccc1,0,0.22094844,18126 -54553,Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cn1,0,0.34213057,9724 -54557,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.26971662,14261 -54559,NC(=O)c1ccc(Sc2nnc(-c3cccs3)n2CC2CCCO2)c([N+](=O)[O-])c1,0,0.19168133,20797 -54561,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cc1,0,0.29256535,12586 -54562,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CC1,0,0.052118387,29423 -54567,CC1(C)CC(=O)/C(=C(/O)Cc2ccccc2)C(=NCCc2ccccc2)C1,0,0.25009277,15737 -54568,COc1ccccc1NCCC(=O)OCC(=O)NC1CCCCCC1,0,0.112029634,27353 -54574,O=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1,0,0.17880912,21974 -54578,O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCCN1C(=O)CSC1=O,0,0.21788734,18392 -54589,C/C(=N\NC(=O)c1ccccc1-n1cccc1)C1CC1,0,0.31006768,11534 -54598,CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccs2)cc1,0,0.19352879,20618 -54599,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1,0,0.31778005,11098 -54627,CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21,0,0.7671072,450 -54629,COc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC,0,0.5761203,2548 -54652,O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCOCC1,0,0.2325606,17132 -54660,Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O,0,0.544081,3130 -54667,Cc1csc(N(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)n1,0,0.14737274,24770 -54678,C/C(=C\C(=S)Nc1ccccc1)Nc1cccc2ccccc12,0,0.5615432,2813 -54683,O=c1c2ccccc2c(/C=N/c2nnc(Cc3ccccc3)s2)c(O)n1-c1ccc(Cl)cn1,0,0.5584773,2860 -54697,O=S1(=O)CCC(NC(=S)N2CCCCC2)C1,0,0.37804657,8064 -54706,O=C(CSc1cccc[n+]1[O-])Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O,0,0.37835088,8051 -54709,COc1ccc(CCNC(=S)Nc2cccc3ccccc23)cc1,0,0.54998237,3017 -54712,Cc1cc(=O)oc2cc(Nc3ccccc3)ccc12,0,0.6799944,1131 -54727,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,0,0.20681272,19370 -54752,Fc1ccc(Nc2cccc3nccnc23)cc1,0,0.510736,3851 -54771,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O,0,0.3139276,11313 -54780,CN1CCN(C(N)=NC(=O)c2ccccc2)CC1,0,0.2681886,14376 -54792,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1,0,0.23118898,17231 -54794,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC1CCCCC1,0,0.3191456,11014 -54818,O=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCC1,0,0.22165842,18071 -54828,O=C(/C=C/c1ccco1)Nc1ccc(N2CCCC2)cc1,0,0.64213544,1536 -54846,CCc1nnc(NC(=O)CN2C(=O)CCC2=O)s1,0,0.12212719,26691 -54849,Cc1nc(N2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-],0,0.359261,8946 -54854,Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2ccccc2Cl)n1,0,0.3595312,8924 -54858,O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccccn1,0,0.77891916,388 -54860,CCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC32C)O1,0,0.22007367,18193 -54861,O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1,0,0.37793946,8072 -54866,O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1,0,0.29404917,12502 -54868,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccccn1,0,0.5454296,3098 -54869,O=C(c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1)N1CCOCC1,0,0.11541424,27124 -54871,Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1,0,0.31788424,11086 -54872,O=C(/C=C/c1ccco1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.16096224,23535 -54882,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1,0,0.22863069,17464 -54884,Cc1ccc(/C=C/C(=O)Nc2ccncc2)o1,0,0.65970314,1334 -54892,O=C(NCc1ccccn1)NC1CCCCC1,0,0.22108516,18119 -54908,COC(=O)Cn1ncc(N2C3CC(CC(C)(C)C3)C2C)c(Cl)c1=O,0,0.5950456,2214 -54914,O=C(N/N=C/CCc1ccccc1)C1CCCCC1,0,0.31237516,11397 -54918,Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2c(c1)OCO2,1,0.56426376,2768 -54920,O=C(NC1CCCC1)c1ncn[nH]1,0,0.2571283,15237 -54923,C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)C2CCCC2)cc1,0,0.31364217,11331 -54933,CC1CN(C(=O)C2CCCC2)C(C)CN1C(=O)C1CCCC1,0,0.26735646,14455 -54946,C/C(=N\NC(=O)c1cccnc1)c1cc(C)oc1C,1,0.49792653,4152 -54952,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1ccc(-c2ccccc2)cc1,0,0.5001282,4102 -54955,O=C(Nc1nc2ccccc2c2nc3ccccc3n12)c1ccc(F)cc1,0,0.7995058,282 -54956,CCNc1nc(NCC)n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2n1,0,0.15056959,24497 -54960,O=C1CCN1C1(C(=O)NC2CCCCC2)CCCC1,0,0.24273935,16292 -54961,NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)CO1,0,0.3025743,11988 -54976,CC1=[N+]([O-])C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],0,0.3834288,7845 -54995,CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1,0,0.23584355,16852 -55025,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1,0,0.083966404,28694 -55029,CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1,0,0.20574681,19470 -55044,O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccs1)c1cccs1,0,0.14022112,25362 -55065,c1ccc(C2C/C(=N\N3CCOCC3)c3ccccc3O2)cc1,0,0.38952667,7578 -55067,O=C(c1cccnc1)N(Cc1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.15884542,23729 -55078,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1,0,0.4918152,4334 -55080,Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(Cl)cn2)o1,0,0.25919646,15069 -55093,O=C(CN1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1,0,0.27775228,13680 -55107,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,0,0.5144502,3765 -55111,O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.2683177,14365 -55116,O=C(CNC(=O)OCc1ccccc1)NC1CCCCCCC1,0,0.18708912,21212 -55117,Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O,0,0.43221202,6017 -55119,O=C(Nc1nccs1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.20892097,19208 -55133,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC=C(c2ccccc2)CC1,0,0.24865797,15847 -55134,Cn1cc2c(=O)n(/N=C/c3ccccc3)cnc2n1,0,0.40376046,7019 -55136,CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1,0,0.3477869,9466 -55138,CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)c1ccccc1,0,0.29990286,12165 -55140,Cc1ccc2nc(-c3ccc(N4C(=O)CC(N5CCN(CCO)CC5)C4=O)cc3)sc2c1,0,0.32006323,10950 -55152,Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1,0,0.57863206,2503 -55153,N#CC(C(=O)NC1CCCCC1)=C1CCCCC1,0,0.32358617,10734 -55155,O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(Cn2cc(Br)cn2)cc1,0,0.23864564,16617 -55160,COc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2N)cc1,0,0.21916674,18283 -55169,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.1721275,22539 -55180,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)NC1CCS(=O)(=O)C1,0,0.07435947,28999 -55199,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2ccccc2c1,0,0.49351332,4282 -55202,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC1c1ccccc1,0,0.26816258,14379 -55208,O=C(NC(=S)NCCSc1ccccc1)c1cccnc1,0,0.15519175,24072 -55219,C/C(=N/NC(=O)c1ccc(Br)o1)c1ccncc1,0,0.4832893,4564 -55236,O=C1CN(c2ccc(Cl)cc2)C2(CCCCC2)S1,0,0.31094998,11482 -55243,Cc1cc(C)n(-c2nnc(NC34CC5CC(CC(C5)C3)C4)nn2)n1,0,0.2596162,15042 -55246,O=C(NC12C3C4C1C1C2C3C1(Br)C41OCCO1)NC12C3C4C1C1C2C3C1(Br)C41OCCO1,0,0.38869202,7628 -55266,O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl,0,0.21654244,18498 -55269,S=C(NC1CCCCC1)NN(c1ccccc1)c1ccccc1,0,0.50122225,4071 -55286,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1,0,0.23375292,17024 -55293,CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.3177582,11100 -55295,CSc1c2c(nc3ncnn13)CCC2,0,0.30155268,12058 -55303,CCN1CCCC(OC(=O)C2(O)c3ccccc3C=Cc3ccccc32)C1,0,0.18743177,21179 -55304,O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21,0,0.12542014,26448 -55310,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccco1,0,0.38617417,7726 -55314,O=C(c1cccc(Br)c1)c1conc1C(=O)c1ccco1,0,0.24778281,15910 -55315,COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1ccncc1,1,0.43926427,5822 -55325,Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccc(N4CCOCC4)cc3)cc2c1,0,0.54405457,3132 -55328,CC(NC(=O)C(C)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccccc1,0,0.08774617,28544 -55332,CC1(C(=O)NC(=S)NNC(=O)c2ccncc2)CCCCC1,1,0.28084788,13465 -55339,O=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl,0,0.55830145,2867 -55344,C/C(=N\NC(=O)NC1CCCCC1)C1CCCCC1,0,0.5539192,2955 -55359,Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1,0,0.6105659,1990 -55365,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[nH]c2=S)N1,0,0.121333584,26739 -55373,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.06433824,29219 -55382,CC(/C=N/NC(=O)c1c(Br)cnn1C)=C\c1ccccc1,0,0.73380697,669 -55397,CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OC2CCCCC2)C1,0,0.3817926,7908 -55402,O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2,0,0.4558002,5338 -55414,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.548484,3040 -55418,Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1,0,0.8220803,203 -55420,CC(=O)c1c(N2CCOCC2)[nH]c(-c2ccccc2)nc1=S,0,0.29026,12756 -55422,Nc1c(C(=O)NCC2CCCO2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C\c1ccco1,0,0.90736604,48 -55424,O=C(CSCc1ccco1)NC1CCCC1,0,0.170646,22675 -55439,Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)N2CCOCC2)cc1,0,0.21575744,18583 -55440,Cc1ccc(N2CCN(c3ccc(NCc4nc5ccccc5n4C)cc3)CC2)cc1,0,0.50624603,3955 -55441,O=C(CSc1nnc(-c2ccncc2)o1)NC1C2CC3CC(C2)CC1C3,0,0.13360603,25874 -55450,O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2,0,0.12601559,26402 -55451,CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,0,0.8439333,150 -55458,O=C(CN1CCCC1)Nc1nnc(-c2cccs2)s1,0,0.14847596,24685 -55469,Cc1cccnc1NC(=O)Cn1nc(-c2ccccc2)oc1=S,0,0.13486834,25775 -55478,COc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O,0,0.5430605,3154 -55479,C=C(C)C1CC=C(C)/C(=N\NC(=O)CCc2ccccc2)C1,0,0.21917966,18282 -55489,S=C(Nc1ccc(Cl)cc1)c1sc(N2CCCCC2)nc1N1CCOCC1,0,0.48950467,4415 -55491,CC1(C)CSC(=NCCc2ccccc2)N1C(=O)c1ccc(C#N)cc1,0,0.4103062,6758 -55493,Cc1nc(SCC(=O)NC(C)(C#N)C2CC2)c2c(-c3cccs3)csc2n1,0,0.27798384,13654 -55498,O=c1c2ccccc2nc(CNCc2ccco2)n1-c1ccc(F)cc1,0,0.28709397,13005 -55504,Cc1cccc(C)c1NC(=S)Nc1ccccc1C(=O)NCc1ccco1,0,0.5562492,2909 -55507,O=C(COc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.2655888,14582 -55509,O=C1CN(C(=O)C2CCCC2)CCN1,0,0.18821816,21096 -55510,COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1,0,0.3081295,11641 -55525,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1csc(-c2ccccc2)n1,0,0.35244462,9263 -55529,O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1Sc1ccccc1,0,0.15733922,23867 -55533,Cc1cccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1,0,0.3761677,8138 -55537,Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2,0,0.24953431,15785 -55541,c1ccc(-c2nnc(C(c3ccccc3)c3ccccc3)o2)cc1,0,0.249984,15744 -55543,Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F,1,0.2869469,13018 -55552,Nc1c(C(=O)NC2CC2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C/c1ccco1,0,0.8682535,99 -55560,O=C(CNc1ccc2ccccc2c1)NNC1=NCCC1,0,0.37798193,8070 -55567,O=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.55613184,2912 -55569,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c2C)cc1,0,0.2153357,18614 -55571,Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccccc1,0,0.41736478,6505 -55580,O=C(Nc1cccc2cccnc12)C1CCCC1,0,0.41376022,6635 -55583,COc1nc(NCc2cccnc2)nc(NC2CCCCC2)n1,0,0.2943692,12484 -55584,COc1ccc(C2=Nc3nc(-c4ccccc4)cn3C(c3ccc(OC)cc3)C2)cc1,1,0.71242607,832 -55600,COC(=O)c1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)sc2c1CCCCC2,0,0.09451312,28273 -55607,C1=C(c2ccccc2)Nc2ccccc2N=C1c1ccccc1,0,0.69304866,998 -55609,CCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C,0,0.6432795,1520 -55614,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,0,0.49576232,4213 -55624,CC1=Nn2c(nc3sc4c(c3c2=O)CCCC4)SC1,0,0.5934942,2236 -55626,CN1CCN(CC(=O)Nc2nnc(-c3cccs3)s2)CC1,0,0.14427859,25033 -55635,O=C(/C(=C(/[O-])c1ccccc1)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.30480075,11846 -55639,Cc1cc(-c2n[nH]c(=S)n2-c2ccc(C)c(C)c2)no1,0,0.31521073,11235 -55640,COc1ccc(C2=NCCn3cccc32)c(OC)c1,0,0.32913944,10412 -55643,CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)N/N=C/c1cccs1,0,0.27644277,13780 -55653,N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2,0,0.36781493,8512 -55658,CSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O,0,0.4907978,4368 -55659,O=C1OC(c2ccccc2)c2ccc3ccccc3c21,0,0.48964593,4408 -55667,COCCOC(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2C1c1cccc([N+](=O)[O-])c1,0,0.10842536,27557 -55682,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc2ccccc12)c1cccs1,0,0.5802879,2476 -55686,Cc1nc(-c2ccccc2)cn2c1nc1ccccc12,0,0.64129,1544 -55688,Cn1ncc2c(=O)n(/N=C/c3ccccc3)cnc21,0,0.38720626,7695 -55691,CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1,0,0.5155431,3738 -55695,CC(C)(C)/C(Cn1cncn1)=N\OC(=O)Nc1ccc(Cl)cc1,0,0.32068464,10911 -55701,C=CCC1C=CCC(CC=C)N1C(=O)c1ccccc1[N+](=O)[O-],0,0.35084057,9331 -55711,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccoc2C)c1,0,0.49416423,4261 -55712,COc1ccc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)cc1O,1,0.85746336,119 -55713,CNC(=O)C1=C(C)n2c(nc3ccccc32)NC1c1ccc(OC)cc1,0,0.47347042,4835 -55725,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1,0,0.60210025,2113 -55726,CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1,1,0.7278921,707 -55727,COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC,1,0.6004267,2141 -55728,N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CCC2CC1,0,0.35116005,9316 -55743,COc1ccc2ccccc2c1C(=O)/C=C\c1ccoc1,0,0.84747565,143 -55744,O=C1CN=CN=CN1c1ccc(Cl)cc1Cl,0,0.20062682,19949 -55750,Clc1ccc(-c2nnc(-c3ccco3)nc2N2CCCCC2)cc1,0,0.35869128,8970 -55769,O=c1c2c(ncn1Cc1ccccc1)nc1n2CCC1,0,0.2464799,16007 -55775,CC1CCCN(C(=O)C2C(C=C(Cl)Cl)C2(C)C)C1,0,0.32238847,10809 -55782,O=C(N/N=C/c1ccncc1)C1CC1C(=O)N/N=C/c1ccncc1,0,0.30287364,11965 -55785,COC(=O)CC1c2cc(OC)c(OC)cc2CC(=O)c2cc(OC)c(OC)cc21,0,0.37519923,8190 -55793,Cc1occc1C(=O)NNC1=CC(=O)CC(C)(C)C1,0,0.18190065,21680 -55797,CC(=O)C12C3C4C(C5C1C3C5(Br)C41OCCO1)C21OCCO1,0,0.42564684,6210 -55802,O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(Cc1ccccc1)Cc1ccccc1,0,0.21394786,18740 -55815,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,0,0.25035027,15715 -55822,CCOC(=O)CSc1ncnc2c(C(=O)OCC)c3n(c12)CCC3,0,0.25320458,15504 -55824,CCOC(=O)C1=C(C)C(c2cccc(Oc3ccccc3)c2)NC(=S)N1,0,0.43026605,6072 -55829,O=C(CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1)NCC1CCCO1,0,0.1342664,25827 -55843,O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1,0,0.6158622,1908 -55845,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,0,0.31764752,11103 -55877,CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1,0,0.27790418,13661 -55892,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,0,0.20262034,19762 -55898,CC1(C)CC(=O)C/C(=N\NC(=O)c2cccs2)C1,0,0.1552685,24067 -55899,O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccs1,0,0.5333374,3333 -55911,CCC(C(=O)c1ccc2ncccc2c1)c1ccccc1,0,0.39313698,7428 -55913,O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)N1CCOCC1,0,0.24390367,16201 -55921,Cc1cn2c(nc(=O)c3cccnc32)s1,0,0.268598,14344 -55925,c1ccc(SCCCCNC2CCCC2)cc1,0,0.28351256,13283 -55927,Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1,0,0.119841255,26832 -55938,O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1,0,0.75739694,516 -55950,CCOC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1,0,0.08689195,28583 -55954,CCn1cc(CNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)n1,0,0.2026555,19760 -55965,CCOC(=O)c1cccnc1NC(=O)c1ccncc1,0,0.17511299,22285 -55982,O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CCN(Cc2ccccc2)CC1,0,0.634956,1632 -55985,CN1CCN(NC(=O)c2cccc3ccccc23)CC1,0,0.36071724,8867 -55987,O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1,1,0.4863798,4488 -55991,Cc1nn(C)cc1NC(=O)c1nn(C)cc1[N+](=O)[O-],0,0.3192112,11010 -56006,O=C(CCCOc1ccc(Cl)cc1Cl)NN1CCOCC1,0,0.27335197,14008 -56011,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,0,0.10755336,27608 -56014,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,0,0.23869784,16609 -56017,CCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cn1,0,0.2395881,16527 -56031,O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@H]2c1ccc(O)cc1,0,0.5687093,2689 -56034,COc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C2,0,0.38865247,7632 -56038,CC1(C)C(CO)=CC(=O)C2=C1SCC(=O)N2,0,0.3523587,9268 -56047,CC(C)(OC1OC(CO)C(O)C(O)C1O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O,0,0.32265005,10797 -56048,CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C,0,0.19053951,20902 -56065,O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12,0,0.5732333,2602 -56066,CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,0,0.4063988,6916 -56067,O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1,1,0.53179216,3371 -56068,C=C1CCC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12,0,0.41191077,6711 -56079,Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-],0,0.23936895,16548 -56082,O=C(COC(=O)CSc1ccc2ccccc2c1)NCc1ccc2c(c1)OCO2,0,0.18010318,21847 -56083,O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2ccccc2c1,0,0.22534098,17725 -56096,S=C(Nc1ccc(Oc2ccc(NC(=S)NC3CCCCC3)cc2)cc1)NC1CCCCC1,0,0.4007893,7125 -56102,Nc1nc(SCC(=O)Nc2ccccc2Oc2ccccc2)n[nH]1,0,0.25330865,15501 -56117,COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1,0,0.47940493,4670 -56120,Cc1ccc(CNC(=O)C2=NNC(=O)CC2)cc1,0,0.2833374,13299 -56123,COc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1,0,0.22197506,18030 -56134,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)COc1cccc(F)c1,0,0.3545442,9179 -56142,O=C(CSc1ccc2c(c1)OCCO2)NC(=O)Cc1ccccc1,0,0.115557715,27116 -56164,O=C(CON=C1c2ccccc2-c2ccccc21)NC12CC3CC(CC(C3)C1)C2,0,0.46718803,5009 -56173,Cc1ccc(C(NC(=O)N(Cc2ccccc2)Cc2ccccc2)C(Cl)Cl)cc1F,0,0.17385115,22392 -56185,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Cc1ccccc1,0,0.06345196,29233 -56188,Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3,0,0.3602355,8880 -56211,CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2,1,0.8247083,198 -56228,O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1,0,0.3409506,9796 -56238,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc4ccccc4c3)ccc12,0,0.17561467,22250 -56247,O=C(CSc1nnc(NCc2ccccc2)s1)N1CCOCC1,0,0.094580345,28270 -56268,CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc2ccccc12,0,0.23840451,16644 -56269,S=C(NCc1ccccc1)NCc1ccc(CNC(=S)NCc2ccccc2)cc1,0,0.5251847,3524 -56271,COc1ccc(C/C(C)=N/NC(=O)c2cc(C)oc2C)cc1,0,0.40930644,6810 -56274,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.460188,5220 -56278,O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1,0,0.22760907,17545 -56288,NC(=O)c1ccc(Oc2ccc(Cl)c3ccccc23)c([N+](=O)[O-])c1,0,0.6500611,1440 -56304,CC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1,0,0.24821469,15877 -56334,C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12,0,0.49672768,4179 -56335,O=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21,0,0.1966106,20301 -56353,CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)nc1C,0,0.35285133,9248 -56358,Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1,0,0.6434163,1519 -56381,CC1CC(C)CN(C(=O)C(NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)C1,0,0.07276,29036 -56386,O=C(NC1CCCc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.35443407,9183 -56387,Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.52961475,3424 -56390,Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccncc2)S(=O)(=O)c2ccccc2)c1,0,0.46965596,4945 -56399,O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1977671,20209 -56410,O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2,0,0.20677923,19375 -56419,O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1,0,0.195844,20390 -56435,Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc2s1,0,0.27128536,14145 -56438,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1,0,0.10677059,27649 -56440,CC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1,0,0.24929123,15804 -56448,CN1/C(=C\C=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21,0,0.30600566,11774 -56463,COC(=O)c1c(NC(=O)C2SC(=NC3CCCCC3)C(C(N)=O)=C2N)sc2c1CCCC2,0,0.41794595,6484 -56469,O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1,0,0.10159893,27923 -56470,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NC1CCCC1,0,0.2467182,15992 -56479,CC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1,0,0.493295,4287 -56494,CCn1c(C)nc2cc(C(=O)NNC(=O)CCC3CCCC3)ccc21,0,0.22016169,18185 -56496,O=C(/C=C\c1ccco1)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.82164985,205 -56500,CCOC(=O)C(=NC1CCCCC1)NNc1cccc(C(F)(F)F)c1,0,0.19381316,20585 -56502,Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3c2c(C)nn3-c2ccccc2)c1,0,0.69620776,966 -56533,O=C(N/N=C/CCc1ccccc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.72062844,767 -56538,CC1CCCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)C1C,0,0.09410428,28295 -56542,COc1cc(/C=N/Nc2ccc3ccccc3c2)ccc1OC(=O)c1ccco1,0,0.75086486,555 -56546,O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(Cl)cc1,0,0.42640078,6177 -56548,Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC(C)C3,0,0.35971674,8907 -56571,O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.16253768,23377 -56575,Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1,0,0.4605581,5209 -56583,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1,0,0.36921573,8447 -56585,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.13337952,25900 -56591,CN1CCC(N(C)C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.2782467,13633 -56592,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.3608935,8858 -56611,CCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nnc12,0,0.23255287,17134 -56614,S=C(NCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.3013425,12069 -56620,Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1,0,0.25210702,15588 -56629,COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(NC(=O)c4cccs4)c(OC)c(OC)c3)c2C)cc1,0,0.43420005,5966 -56647,O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.6061594,2057 -56648,O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccccc1-c1ccccc1,0,0.25664508,15272 -56660,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2,0,0.058633216,29338 -56665,N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCCC2,0,0.27715418,13726 -56672,COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1,0,0.2478746,15900 -56693,O=C(COC(=O)Cc1ccsc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12123063,26744 -56709,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cnccn1,0,0.30685964,11727 -56719,O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-c2ccccc2Cl)nc2ccccc12,0,0.5038026,4009 -56725,O=c1c2ccccc2c(C=Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c(O)n1-c1ccc(Cl)cn1,0,0.45144284,5473 -56740,O=C(COC(=O)Cc1ccsc1)NC(c1ccccc1)c1ccccc1,0,0.14243543,25183 -56742,Cc1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1Cc1ccccc1,0,0.4168878,6523 -56746,O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.2945647,12468 -56759,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc2ccccc12,0,0.2975611,12295 -56770,CCCc1nc2ccccc2c(C(=O)OCC(=O)N2CCc3ccccc32)c1CC,0,0.4185207,6451 -56771,CCNc1nc(NCC)n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nnc2n1,0,0.11567007,27107 -56776,COc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1,0,0.62861115,1722 -56777,CCN1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1,0,0.695141,979 -56779,O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1,1,0.5761811,2545 -56786,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)sc2c1,0,0.39141402,7503 -56794,O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.31764638,11104 -56809,N#Cc1ccc(OCC(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1,0,0.54931015,3026 -56824,O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.5571516,2889 -56826,CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12,0,0.44897094,5535 -56841,COc1ccc2cc(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c1,0,0.43475103,5953 -56842,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1,0,0.31439292,11285 -56849,CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCCC2,0,0.48429346,4532 -56854,CC1CCc2c(sc3nc(CSc4ncn[nH]4)[nH]c(=O)c23)C1,0,0.3999244,7165 -56864,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12,0,0.76567113,460 -56865,O=C(CSCCN1C(=O)c2ccccc2C1=O)Nc1ccc2ccccc2c1,0,0.102577105,27878 -56878,CCC1(C)NC(=O)N(CC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)C1=O,0,0.407045,6894 -56879,O=C(Cc1coc2ccc3ccccc3c12)NCc1cccs1,0,0.45567676,5341 -56892,O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CCCCC1,0,0.06822772,29134 -56899,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc3ccccc3cc2O)cc1OC,0,0.63286155,1665 -56910,O=C(OCCN1CCCC1=O)c1cc(F)c(F)c(F)c1F,0,0.24272671,16294 -56911,C/C(=N\NC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1,0,0.4631532,5119 -56913,O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC1CCCCCCC1,0,0.1110756,27412 -56916,COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1,0,0.4360132,5913 -56929,O=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCC1,0,0.11341192,27259 -56943,O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.20286702,19739 -56948,CC(/C=N/NC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\c1ccccc1,0,0.7333029,673 -56971,O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1,0,0.5570169,2892 -56972,O=C(Cc1ccc(Cl)cc1)NNc1c(F)c(F)cc(F)c1F,0,0.38028288,7970 -56973,C/C(=N\Nc1nc2ccccc2[nH]1)c1cc2ccccc2o1,0,0.688275,1050 -56982,Cn1ccnc1SCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1,0,0.32739222,10528 -56992,O=C(COC(=O)C1CCCCC1)NCCc1ccccc1,0,0.19082381,20869 -56993,c1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1,0,0.37656245,8117 -57001,O=C(NNC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2,0,0.30189654,12037 -57008,CC(/C=N/NC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1)c1ccccc1,0,0.6994075,943 -57010,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccnc1,0,0.2186039,18334 -57017,COc1ccc(NC(=O)CCC2CCCCC2)cc1S(=O)(=O)N1CCCCC1,0,0.2672785,14459 -57030,NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCCCC1,0,0.1995552,20047 -57032,O=C(CSc1ccc2ccccc2c1)NCc1cccs1,0,0.2596371,15040 -57034,O=C(N/N=C/c1c(O)n(-c2ccc(Cl)cn2)c(=O)c2ccccc12)c1ccncc1,0,0.6106717,1987 -57040,CC(C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O,0,0.23452793,16970 -57047,O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCOCC1,0,0.104767315,27764 -57052,O=C(COC(=O)CCC1CCCC1)Nc1nc2c(F)c(F)c(F)cc2s1,0,0.41382825,6632 -57067,CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,0,0.25104636,15671 -57068,O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccccc1,0,0.22635369,17653 -57090,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)CCC3,0,0.50385904,4007 -57094,COc1cc(-c2nnc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)o2)cc(OC)c1OC,0,0.4866157,4483 -57108,O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(-c2ccccc2)cc1,0,0.49382284,4272 -57117,CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(=S)N1,0,0.30779967,11664 -57126,C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O,0,0.21755302,18419 -57127,Cc1cc2oc(=O)cc(CSc3nnc(-c4cccs4)o3)c2cc1C(C)C,0,0.4033564,7033 -57129,Cc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2ccc3ccccc3c12,0,0.20512263,19534 -57139,N#C/C(=C(/O)COC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2[nH]1,0,0.5366667,3284 -57141,Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)s1,0,0.108724326,27541 -57145,O=C1CN(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)c2ccccc2N1,0,0.24744917,15938 -57154,CCN(Cc1cc(=O)n2ccsc2n1)c1cccc2ccccc12,0,0.46740484,5004 -57157,O=C(NCc1ccccn1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12,0,0.6293706,1711 -57163,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cccc2ccccc12,0,0.3550356,9135 -57165,O=C(CN1CCc2ccccc21)NCc1ccc2c(c1)OCO2,0,0.23918925,16565 -57173,O=C(NC1CCCCC1)C12CC3CC(CC(Cl)(C3)C1)C2,0,0.37902695,8027 -57182,Cc1ccccc1NC(=O)Cc1nc(-c2ccc3ccccc3c2)cs1,0,0.36631298,8583 -57205,COCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1ccncc1,0,0.3636711,8728 -57209,Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C,0,0.22518866,17743 -57212,COc1ccc(CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1F,0,0.24095823,16419 -57215,Cc1nc(C)c(C(=O)NNC(=O)c2ccc(Br)cc2)s1,0,0.30124283,12075 -57220,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1,0,0.12683974,26348 -57249,CC(OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1ccc2ccccc2c1,0,0.5218644,3594 -57251,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)ccc2c1,0,0.10817334,27576 -57261,Cc1cc(C)n2cc(CSCc3ccccc3)nc2n1,0,0.17534192,22268 -57270,COCCNC(=O)/C(C#N)=C1\N=C(N)c2ccccc21,0,0.41491136,6586 -57273,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(c2ccc(F)cc2)CC1,0,0.16193253,23439 -57287,CN1CCC(=NNc2ncnc3sc4c(c23)CCCC4)CC1,0,0.5530459,2966 -57289,O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccc(Br)cc1,0,0.65714353,1355 -57293,O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1,0,0.6261856,1748 -57308,O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccnc1,0,0.1860215,21313 -57312,CC(Oc1ccccc1)C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N,0,0.5440631,3131 -57319,Cc1cc(C)c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2c1,0,0.38676843,7710 -57325,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCC(C)CC1,0,0.28175953,13405 -57331,CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21,0,0.11440709,27205 -57333,Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1,0,0.5922628,2259 -57336,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCC1,0,0.12946294,26168 -57341,CN=C1SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1,0,0.5542999,2948 -57356,O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccccc1-c1ccccc1,0,0.37727356,8095 -57363,CC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1,0,0.24892354,15822 -57376,N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21,0,0.27812728,13644 -57377,CC1CC1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1,0,0.4005995,7133 -57380,CC1CCCN(c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2[N+](=O)[O-])C1,0,0.2523666,15563 -57401,N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCCc1ccccc1,1,0.48094082,4639 -57402,Cc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c([N+](=O)[O-])n1,0,0.28876406,12874 -57406,O=C(COC(=O)/C=C/c1ccccc1Cl)NC(=O)Cc1ccccc1,0,0.12902312,26198 -57409,COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC,0,0.1195133,26857 -57439,CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cn4c5c(c(N6CCN(C)CC6)c(F)cc5c3=O)OCC4C)cc2)cc1,0,0.18830068,21085 -57447,COc1cccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1,0,0.6541471,1387 -57452,O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.7697638,435 -57453,Cc1cc(NC(=O)/C(C#N)=C/c2ccco2)n(-c2ccccc2)n1,0,0.34796333,9458 -57460,O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,1,0.88762057,70 -57471,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1,0,0.16340119,23296 -57476,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2ccccc2)cc1,0,0.25960028,15043 -57478,Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12,0,0.33851305,9907 -57483,Cc1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1,0,0.21008453,19116 -57489,Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.23029514,17316 -57504,COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1,0,0.5564397,2906 -57511,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0,0.17527515,22270 -57516,O=C(NN=C1CCCCC1)NC1CCCCC1,0,0.4133962,6648 -57533,CCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)s1,0,0.62511116,1762 -57558,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1cccs1,0,0.38475823,7787 -57559,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N2CCCC2)cc1,0,0.24712387,15965 -57565,O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccccc1,0,0.28116354,13444 -57574,CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1,0,0.047745865,29459 -57593,S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccc2ccccc12,0,0.30880737,11603 -57595,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1C(=O)c1ccccc1,0,0.64063597,1554 -57598,O=C(COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1,0,0.05358379,29402 -57604,CN(C(=S)NC1CCCCC1)C1(c2ccccc2Cl)CCCCC1=O,0,0.29133058,12676 -57606,O=[N+]([O-])c1cc2c(c(CSc3nnc4ccccn34)c1)OCOC2,0,0.17926572,21929 -57611,COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1,0,0.19508754,20463 -57612,COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C,0,0.12761134,26288 -57618,CCCN(CC1CC1)C(=S)Nc1ccc(Oc2ccccc2)cc1,0,0.2938733,12511 -57622,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)N(CCc1ccccc1)Cc1ccccc1,0,0.49209294,4327 -57627,Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC(C)(c2ccc(Cl)cc2Cl)C1=O,0,0.42415658,6257 -57630,N#CC1(NC(=O)COc2ccc3oc4ccccc4c3c2)CCCCC1,0,0.32845086,10456 -57633,CC1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O,0,0.17943986,21911 -57634,O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(C2CC2)s1,0,0.14611505,24886 -57640,COc1ccc(OCC(=O)NNC(=O)Cc2coc3cc(OC)ccc23)cc1,0,0.28200114,13394 -57644,COC(=O)c1ccc(OC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1,0,0.090750776,28436 -57653,O=C1NC(CCc2ccccc2)C(=O)N1Cc1cccc2ccccc12,0,0.29039595,12747 -57666,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1,0,0.21347857,18783 -57670,O=C(CN1CCN(c2ncccn2)CC1)N1CCc2ccccc21,0,0.13705206,25607 -57675,CCc1ccc(C(=O)CN2C(=O)NC(C)(CCc3ccccc3)C2=O)cc1,0,0.28985178,12778 -57676,COc1ccc(CCC(=O)N2CCCSC2=Nc2ccc(C(C)=O)cc2)cc1,0,0.19600125,20373 -57689,O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)NC1CCCCC1,0,0.38985407,7563 -57690,COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc2c1CCCCC2,0,0.1640951,23242 -57694,O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1,0,0.12818252,26250 -57695,O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(c1ccccc1)c1ccccc1,0,0.2310561,17245 -57702,c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1,0,0.5975309,2176 -57711,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1,0,0.09418059,28288 -57714,Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1,0,0.42682546,6164 -57719,CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1,0,0.4927156,4309 -57721,Cc1ccc(-c2csc(=Nc3cccnc3)n2CCCN2CCCC2=O)cc1C,0,0.28423974,13218 -57723,NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)/C=C/Sc1ccccc1,0,0.22645478,17644 -57727,Cc1c(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C,0,0.29239812,12596 -57732,CCOc1ccccc1OCCCC(=O)Nc1sccc1C(N)=O,0,0.17173006,22575 -57746,N=c1sccn1CC(=O)NC(=O)NC1CCCC1,0,0.23113142,17237 -57748,Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2)n1,0,0.14024793,25358 -57766,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.64987886,1442 -57773,N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2,0,0.6576409,1352 -57777,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCCCCC1,0,0.13979481,25410 -57784,O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1,0,0.21257913,18871 -57786,Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1,0,0.37153995,8335 -57788,CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1,0,0.20122015,19899 -57797,O=C(Nc1nnc(C2CC2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.26536095,14601 -57802,N#Cc1ccsc1NC(=O)CN(Cc1ccccc1)Cc1ccccc1,0,0.40821624,6848 -57804,O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCc1ccc(Br)cc1,0,0.19962724,20041 -57817,FC(F)(F)c1cnc(Oc2cccc3ccccc23)c(Cl)c1,0,0.50693566,3936 -57827,O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)cc1,0,0.50806844,3908 -57833,S=c1sc(SCCOc2ccccc2)nn1-c1ccccc1,0,0.40951243,6795 -57849,CCN(C(=O)CSc1ccc2ccccc2c1)C1CCS(=O)(=O)C1,0,0.20062646,19950 -57850,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O,0,0.19230805,20731 -57853,Cc1sc2nc(CN3CCOCC3)nc(Cl)c2c1C,0,0.36539015,8632 -57854,O=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2,0,0.15337378,24257 -57856,O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cccnc1Cl,0,0.15623917,23970 -57858,O=C(Nc1nc(-c2ccncc2)cs1)C1c2ccccc2Oc2ccccc21,0,0.64484996,1499 -57862,O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)Nc1ccc(N2CCOCC2)cc1,0,0.24311562,16267 -57876,c1ccc2c(C3=NNC(=NC4CC4)SC3)c[nH]c2c1,0,0.50043213,4095 -57878,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3ccccn23)c1C,0,0.21021467,19100 -57896,O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O,0,0.12409947,26561 -57911,Cc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1C,0,0.28951028,12813 -57920,O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1,0,0.21345876,18785 -57925,O=C(Nc1ccccc1Cc1ccccc1)c1oc2ccccc2c1COc1ccccc1,0,0.6347519,1635 -57926,COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.25742197,15214 -57928,COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c(OC)c1,0,0.6474549,1469 -57942,O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)CCC2,0,0.14336933,25106 -57944,Nc1nc(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]1,0,0.24229056,16323 -57952,Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccco1,0,0.69844556,949 -57958,O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1,0,0.58871645,2329 -57960,O=C1CCC/C(=N\NC(=O)c2ccc(COc3cccc4cccnc34)cc2)C1,0,0.54017115,3208 -57964,O=C(NNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1,0,0.4224019,6326 -57973,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)cc12,0,0.4962493,4193 -57974,CC(NC(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc21,0,0.29467404,12461 -57998,COc1ccccc1C1c2c(C)nn(-c3ccccc3)c2NC(=O)C1NC(=O)c1ccccc1,0,0.61170465,1972 -58008,O=C1CN(CC(=O)NC(=O)NCc2ccccc2)CCN1,0,0.13861978,25504 -58010,O=C(CNC(=O)C1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12,0,0.29573938,12393 -58012,Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.16531342,23143 -58013,O=C(CC1Sc2ccccc2NC1=O)c1ccc(Br)cc1,0,0.35116515,9315 -58014,O=C(N/N=C/c1ccsc1)c1cc(-c2cccs2)nc2ccccc12,1,0.7346778,661 -58017,O=C(/C=C/c1cnc2ccccc2n1)NC1CCCCCC1,0,0.16137712,23489 -58035,O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1,0,0.4354406,5926 -58047,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1,0,0.2596619,15035 -58049,O=C(COC(=O)/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2,1,0.15819179,23782 -58053,COc1cc2c(cc1NC(=O)c1cc(-c3ccccn3)nc3ccccc13)oc1ccccc12,0,0.61811197,1880 -58056,CN1CCC(=NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1,0,0.50339186,4020 -58058,CC1CCC/C(=N\NC(=O)c2ccncc2)C1,0,0.3610917,8854 -58067,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c(C)n1Cc1cccs1,0,0.27484676,13890 -58078,Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.33384854,10157 -58079,O=C(Nc1ccccc1Cl)c1ccccc1Cc1ccccc1,0,0.4080714,6857 -58080,CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.2533772,15497 -58084,CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.23147762,17206 -58085,O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCc1ccc2c(c1)OCO2,0,0.36289373,8780 -58091,O=C(COC(=O)C1CCC1)Nc1ccccc1Sc1ccccc1,0,0.14123258,25271 -58096,CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)sc(C)c1C,0,0.1440728,25044 -58103,COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cn3nnc4ccccc4c3=O)C2=O)cc1,0,0.36969572,8421 -58118,CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1,0,0.10330959,27842 -58127,Cc1cc(NC(=O)COC(=O)c2oc3c(ccc4ccccc43)c2C)no1,0,0.16802047,22901 -58133,Cc1nc(CSc2nnc(Nc3cccc(C)c3C)s2)cs1,0,0.32586882,10603 -58136,COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C,0,0.48339623,4560 -58138,O=C(NC1CCCCCC1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2,0,0.54460204,3118 -58149,C/C(=N\NC(=O)c1ccc(CSc2nncn2C)cc1)c1ccc2ccccc2c1,0,0.19321938,20648 -58156,O=C(COC(=O)COc1ccccc1Cc1ccccc1)Nc1cccnc1Cl,0,0.13233948,25968 -58158,COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1OC,0,0.10798226,27588 -58167,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC1CCCCC1,0,0.19593155,20379 -58168,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CCCCC3)ccc21,0,0.2643259,14665 -58182,O=C(Nc1nnc(C2CC2)s1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.32593927,10601 -58198,CCC(CC)c1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1,0,0.21243782,18890 -58202,O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0,0.4720205,4874 -58211,O=C(CCCc1c[nH]c2ccccc12)Nc1ccc2ccccc2c1,0,0.50617015,3958 -58214,O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1cccc2ccccc12,0,0.2629512,14774 -58226,CCc1ccc(NC(=O)/C(C#N)=C/c2cc3ccc(C)cc3nc2N2CCOCC2)cc1,0,0.7907508,333 -58234,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1,0,0.17917834,21937 -58237,O=C(NN=C1CCCCC1)c1ccccc1OCc1ccc(F)cc1,0,0.32326823,10768 -58252,CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)cc2C1=O,0,0.50465363,3991 -58254,Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1,0,0.37814733,8059 -58257,Cc1cc(C(=O)NN=C(Cc2ccccc2)Cc2ccccc2)c(C)o1,0,0.48179162,4605 -58263,Cc1ccc(CNC(=O)CO/N=C/c2ccc3c(c2)OCO3)cc1,0,0.400202,7155 -58264,O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2,0,0.11664079,27044 -58270,CNc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1[N+](=O)[O-],1,0.85405606,124 -58273,CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.24712387,15966 -58279,CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)C(C)(C)c2ccccc21,0,0.30931845,11572 -58288,O=P(NC(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,0.37256208,8295 -58312,COC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CCCCC2,0,0.21056344,19066 -58313,O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1CCCC1,0,0.34021226,9837 -58315,CN1CCN(c2nc(-c3cc4ccccc4o3)cs2)CC1,0,0.45124528,5478 -58323,Nc1nc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)n[nH]1,0,0.26612672,14548 -58329,S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1,0,0.48972505,4405 -58334,Cc1cc(OCc2ccc(C(=O)NN=C3CCCC3)cc2)ccc1Cl,0,0.49560416,4216 -58339,Fc1c(F)c(F)c(N=Cc2ccc3ncccc3c2)c(F)c1F,0,0.6592101,1340 -58344,COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC,1,0.2179736,18386 -58345,Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC5CCS(=O)(=O)C5)(C4)C2)C3)cc1,0,0.08464791,28669 -58352,N#C/C(=C\c1c[nH]c2ccccc12)c1nnc2n1CCCCC2,0,0.24158444,16370 -58358,O=C(c1ccccc1)N1CCN(C(=S)NCCc2ccccc2)CC1,0,0.26490986,14630 -58372,CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.5119136,3822 -58373,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC1CCCc2ccccc21,0,0.13406344,25844 -58375,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCC2CCCO2)cc1,0,0.17271528,22485 -58433,COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1,0,0.2781098,13646 -58436,CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ccccc23)nc2ccccc21,0,0.29313597,12555 -58437,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1,0,0.26258782,14809 -58441,CN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1ccccc1)C1CCCCC1,0,0.13126883,26047 -58443,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl,0,0.21897425,18304 -58449,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O,0,0.08151488,28767 -58509,C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1,0,0.28764817,12964 -58517,CCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.15477382,24115 -58532,O=C(CCCc1nc2ccccc2s1)NC(c1ccccc1)c1ccccc1,0,0.3682544,8498 -58535,O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1,0,0.502548,4038 -58544,CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc21,0,0.38712725,7699 -58547,O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(O)cc1,0,0.60764265,2039 -58551,Cc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(Cl)s3)C2=O)cc1,0,0.39783388,7253 -58561,COc1ccc(CNC(=O)COC(=O)CC2CCCC2)cc1,0,0.18589737,21321 -58575,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12,0,0.22652122,17640 -58601,CCn1c2ccccc2c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc21,0,0.12870432,26220 -58604,CC1CCCC(NC(=O)COC(=O)CSc2ccc3ccccc3c2)C1C,0,0.109371975,27506 -58606,Cc1cc(C)n2nc(SCC(=O)N3CCc4ccccc43)nc2n1,0,0.15430784,24160 -58618,O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.16174203,23449 -58629,CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCC2,0,0.3404429,9827 -58635,CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1)C1CCS(=O)(=O)C1,0,0.07286936,29031 -58644,O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.17392099,22386 -58679,CC(=O)NC(CC(=O)NC1CCCCCC1)c1ccccc1,0,0.1570446,23900 -58680,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1,0,0.19652607,20312 -58687,Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2,0,0.28605932,13086 -58695,COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1,1,0.76191276,481 -58702,O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cccnc1Cl,0,0.3264057,10579 -58720,O=C(CCNC(=O)c1ccccc1Cl)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.3072897,11701 -58721,C/C(=C\c1ccccc1)C1NC(=O)c2c(sc3c2CCCC3)N1,0,0.8151493,226 -58730,C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1cccnc1,0,0.424312,6254 -58735,O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccncc2)nc2ccccc12,0,0.7598785,497 -58738,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2ccccc2c1,0,0.25823092,15146 -58752,O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.101767346,27918 -58760,Cn1c(N)c(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O,0,0.12437216,26533 -58765,O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O,0,0.44908068,5531 -58772,O=C(NC(=S)N1CCCCCC1)C1CC1,0,0.29429987,12488 -58784,COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC#N,0,0.0855039,28629 -58786,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1C,0,0.30086493,12096 -58789,COc1cccc(N(C(=O)c2nc3nccc(C)n3n2)c2nc3ccccc3s2)c1,0,0.69456166,987 -58791,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC,1,0.54452705,3121 -58795,N#C/C(C(=O)N1CCCC1)=C1/N=C(N)c2ccccc21,0,0.27812728,13645 -58797,O=c1c2ccccc2nc(SCC2CCCCO2)n1-c1ccccc1,0,0.20826368,19266 -58798,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1,0,0.15723526,23880 -58818,Cc1ccc(N=C2NC(=O)/C(=C\c3ccsc3)S2)c(C)c1,0,0.8138578,231 -58820,C/C(=N\NC(=O)c1ccc(CSc2cccc3cccnc23)cc1)C1CCCCC1,0,0.4228069,6311 -58826,O=C(NC(=S)N(Cc1ccccc1)c1ccccn1)C1CCCCC1,0,0.23026952,17319 -58829,CC1(C)CSC(=NCc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1,0,0.37881336,8034 -58842,CCc1nnc(/N=C/c2c(O)n(-c3ccc(Cl)cn3)c(=O)c3ccccc23)s1,0,0.5287543,3445 -58843,Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1,0,0.20370556,19652 -58844,O=C(COc1ncnc2scc(-c3ccccc3)c12)NC1CCCc2ccccc21,0,0.5298485,3418 -58877,COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.4019149,7085 -58883,COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1,0,0.6567181,1361 -58896,COc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)N(C)C,0,0.15914519,23701 -58897,Cc1sc2nc(CSc3ccccc3)nc(N3CCOCC3)c2c1C,0,0.38616404,7727 -58900,Cc1ccc(SCC(=O)OCn2nnc3ccccc3c2=O)cc1C,0,0.21744004,18425 -58902,Cc1ccc(N2C(=O)CC(NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)C2=O)cc1,0,0.16549389,23124 -58906,Cc1ccc(-c2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n[nH]2)cc1,0,0.27410075,13944 -58909,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21,0,0.18546648,21364 -58920,N#C/C(=C\c1cccnc1)C(=O)NC1CCCCC1,0,0.22608419,17669 -58939,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.16333519,23303 -58943,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O,0,0.10857039,27544 -58953,O=C(OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCC2,0,0.19881079,20120 -58954,N#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1cccc2ccccc12,0,0.6468085,1478 -58956,CC(NC(=O)CCNC(=O)c1ccccc1Cl)C1CC2CCC1C2,0,0.06980282,29107 -58973,O=C(Cc1coc2cc3c(cc12)CCC3)NC1CCCCCCC1,0,0.23200366,17173 -58975,O=C(COc1ccccc1)NCC(=O)Nc1cccc2ccccc12,0,0.27298072,14032 -58978,COc1ccc2c(COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1,0,0.16461524,23195 -58981,CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.28634462,13072 -58986,Cc1nc2cc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1-c1ccccc1,0,0.18798244,21123 -58988,Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1,0,0.57566255,2557 -59002,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1,0,0.43285957,5999 -59003,COc1cc(/C=N/OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1,0,0.12433777,26541 -59029,O=C(COc1ccc2ccccc2c1)NCCc1ccc2c(c1)OCCO2,0,0.31746757,11113 -59039,Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1,0,0.38535464,7760 -59058,O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2285113,17476 -59059,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)cc1C,1,0.36483234,8656 -59061,Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2,0,0.1682719,22880 -59079,c1cncc(N=c2scc(-c3cccc4ccccc34)n2CCCn2ccnc2)c1,0,0.5835661,2408 -59101,O=C1CN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c2ccccc2N1,0,0.33381766,10159 -59103,O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.23934391,16552 -59104,Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.21376249,18758 -59111,O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,0,0.47626474,4759 -59118,Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C)CC3)c2c1C,0,0.40826046,6845 -59132,O=C(Cc1coc2ccc3ccccc3c12)NC1CCCc2ccccc21,0,0.6787604,1149 -59133,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(F)cc2)cc1,0,0.16160479,23468 -59158,O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.17977513,21875 -59159,O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)c1ccc(OC(F)F)cc1,0,0.16039345,23590 -59183,O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc2c(c1)OCO2,0,0.1370204,25611 -59184,Cc1ccc2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)oc2c1,0,0.37475768,8203 -59186,Cc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1,0,0.16947182,22772 -59191,CC(NC(=O)COc1ncnc2cc([N+](=O)[O-])ccc12)c1ccccc1,0,0.31489688,11253 -59214,CCNc1nc(NCC)n2c(SCC(=O)N(CC)C3CCCCC3)nnc2n1,0,0.118348524,26935 -59218,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC(=O)CC(C)(C)C3)cc2)c(Br)c1,0,0.31072772,11495 -59224,COc1ccccc1C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1,0,0.17711759,22108 -59227,Cc1nn(-c2ccccc2)c(Cl)c1C=Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1,0,0.28125727,13437 -59231,O=C(CN1CCN(c2ccccc2O)CC1)NNC(=O)c1ccc(Cl)cc1,0,0.4249012,6235 -59263,Cc1cc(=O)[nH]c(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccc(Cl)cc3)CC2)n1,0,0.7162315,799 -59264,COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCCN2CCOCC2)ccc1N1CCOCC1,0,0.37706405,8099 -59270,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1,0,0.1654979,23123 -59273,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1Sc1ccc(Cl)cc1,0,0.16140677,23484 -59293,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC1CCCC(C)C1C,0,0.14363492,25083 -59304,CCC(CC)c1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)s1,0,0.29134667,12675 -59308,O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O,0,0.49432185,4255 -59309,CC1CCCC(C)N1C(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1,0,0.09294054,28340 -59323,CCN(CC)c1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2-n2cncn2)cc1,0,0.2190486,18296 -59331,O=C1CCCC(O)=C1N=Nc1ccc2c(c1)OCO2,0,0.37116367,8349 -59336,Cc1c(Cl)cccc1N/C(SCC(=O)N1CCCCCC1)=C(/C#N)c1nc2ccccc2s1,1,0.42797458,6137 -59339,CN1/C(=C\C(=O)CSc2nnc(NCc3ccccc3)s2)C(C)(C)c2ccccc21,0,0.32554817,10615 -59349,CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1,0,0.56324625,2788 -59357,CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-],0,0.19849144,20149 -59358,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2,0,0.12635654,26381 -59362,COc1ccc2cc(/C(C)=N/NC(=O)c3cc(-c4cccnc4)nc4ccccc34)ccc2c1,0,0.69775003,957 -59375,CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1,0,0.31817064,11070 -59386,O=C(CNc1ccccc1-c1ccccc1)NCc1ccccc1,0,0.38614509,7729 -59414,N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1,0,0.3426879,9690 -59424,CC(CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O,0,0.4338632,5979 -59427,Clc1ccc(-c2nnc(COc3ncnc4sccc34)o2)cc1,0,0.2895503,12807 -59431,O=c1cc(CN2CC=C(c3ccccc3)CC2)c2c(ccc3ccccc32)o1,0,0.6462456,1489 -59445,O=C(NN=C1CCCC1)NC1CCCCC1,0,0.40435836,7005 -59453,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1,0,0.3934466,7415 -59460,Cn1cnnc1SCC(=O)NN(c1ccccc1)c1ccccc1,0,0.12472988,26500 -59465,N#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.7413646,621 -59469,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1,0,0.30351308,11931 -59470,COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1,0,0.6545143,1383 -59471,Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1,0,0.27346066,13998 -59472,Cc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1,0,0.43770745,5858 -59487,CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1,1,0.454626,5384 -59495,CC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C,0,0.49782085,4155 -59515,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1,0,0.2232532,17910 -59521,CCOC(=O)Cc1csc(SCc2cc(=O)oc3cc(O)ccc23)n1,0,0.29388005,12509 -59522,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1,0,0.20310715,19711 -59524,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1,0,0.12755816,26294 -59528,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1,0,0.17211984,22540 -59531,CC1CCc2c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)csc2C1,0,0.1524649,24327 -59538,CCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1nccn12,0,0.59134924,2277 -59539,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],0,0.50313455,4026 -59543,CC(C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)N1C(=O)c2ccccc2C1=O,0,0.29493415,12445 -59552,COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccc(F)cc1,0,0.4153779,6576 -59557,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CCCCC1,0,0.32397613,10706 -59566,Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)o2)cc1,0,0.2668427,14501 -59572,Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)N2C(C)CCCC2C)cc1,0,0.21133138,18990 -59574,CN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21,0,0.24974747,15761 -59594,Nc1nc(SCC(=O)NN(c2ccccc2)c2ccccc2)n[nH]1,0,0.2384725,16635 -59608,O=C(COC(=O)CCc1nc2ccccc2s1)Nc1nc(-c2ccccc2)cs1,0,0.3125313,11392 -59620,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C,0,0.4749587,4800 -59643,O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.31637102,11166 -59649,COc1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2CC2CCCO2)cc1,0,0.2098808,19134 -59654,O=C(COC(=O)C1CC1)Nc1ccccc1Sc1ccccc1,0,0.15114932,24443 -59655,O=C(COC(=O)CCC1CCCC1)Nc1ccccc1Sc1ccccc1,0,0.20511833,19535 -59657,Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2ccccc2c1,0,0.78233886,373 -59677,O=S(=O)(NC1=NCCCCC1)c1ccc2ccccc2c1,0,0.29786637,12276 -59682,S=C(NCc1ccccc1)NCc1cccc(CNC(=S)NCc2ccccc2)c1,0,0.49097514,4358 -59685,CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1,0,0.26024908,14994 -59690,Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.12521125,26460 -59697,CC1CN(S(=O)(=O)c2ccc(C(=O)NN3CCN(C)CC3)cc2)CC(C)O1,0,0.1673204,22972 -59703,O=C(COC(=O)COc1ccc2ccccc2c1)NC1CCCc2ccccc21,0,0.15694337,23906 -59704,O=C(CSc1ccc(Cl)cc1)Nc1ncccn1,0,0.18935466,20999 -59705,CCN(CC)S(=O)(=O)c1ccc(C2=NOC3(C2)N(C)c2ccccc2C3(C)C)cc1,0,0.43388036,5978 -59709,O=C(CNC(=O)c1ccc2ccccc2c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.16795187,22906 -59714,Cc1ccc(Nc2nc3ccccc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.610304,1996 -59725,O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1,0,0.26245293,14819 -59726,CC(NC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2,0,0.1855229,21356 -59727,COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C34CCC(CC3)C4)c2)cc1,0,0.19168088,20798 -59731,O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)Nc1ccccc1OC(F)F,0,0.1659066,23086 -59732,Cc1cc(SCc2cc(=O)n3ccsc3n2)nc2ccccc12,0,0.42039296,6394 -59733,Cc1cccc(C(=O)NCCC(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)c1,0,0.39409402,7393 -59745,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccc2ccccc12,0,0.35722217,9036 -59748,O=C(OCn1nnc2ccccc2c1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.2531257,15508 -59750,O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1-c1ccccc1,0,0.3275813,10512 -59768,CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1,0,0.24579103,16065 -59777,CCOC(=O)c1cc(NC(=O)Nc2nccs2)c(C)nc1C,0,0.28849107,12898 -59780,COc1ccc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccc(F)cc2)c(OC)c1,0,0.07991605,28832 -59787,COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O,1,0.7278906,708 -59795,CN1c2ccccc2C(C)(C)C12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2,0,0.32597238,10600 -59798,Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1,0,0.41274467,6679 -59804,Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccco3)cc2)n1,0,0.57334006,2599 -59807,Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,0,0.1822254,21648 -59818,CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1,0,0.1039443,27805 -59820,O=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccccc1,0,0.30118898,12078 -59829,O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1,0,0.3218589,10845 -59834,O=C(CSc1ncn[nH]1)NN(c1ccccc1)c1ccccc1,0,0.15793692,23805 -59838,CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1,0,0.21896467,18306 -59840,Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1,0,0.23150721,17205 -59863,CC1CCCN(c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2[N+](=O)[O-])C1,0,0.3840572,7815 -59866,CC(NC(=O)COC(=O)Cn1cnc2ccccc2c1=O)C1CC2CCC1C2,0,0.08703584,28573 -59869,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2,0,0.20011462,19996 -59879,Cc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C,0,0.2076488,19306 -59880,COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.28042233,13487 -59893,O=C(COC(=O)c1cccnc1Nc1ccccc1F)NC1CC1,0,0.13195848,25995 -59897,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)cc2)cc1,0,0.32647452,10573 -59900,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0,0.22681955,17617 -59908,Cc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1Cc1ccccc1,0,0.4622398,5154 -59909,Nn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1,0,0.28336287,13295 -59911,Cc1ccc(C2=NN(C(=O)CSc3nc(N)cc(N)n3)C(c3ccco3)C2)cc1,0,0.6090219,2018 -59937,C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc2c1=O,0,0.462945,5132 -59946,COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1,0,0.24722129,15954 -59949,O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.12465745,26507 -59955,Cc1cc(C)c2[nH]c(O)c(N=NC(=O)c3cc4c(s3)CCCC4)c2c1,0,0.44406697,5685 -59961,O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16304773,23329 -59964,CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2,1,0.4369045,5884 -59967,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O,0,0.19194037,20769 -59971,O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.3188018,11039 -59972,Cc1c(NC(=O)COC(=O)c2ccc[nH]c2=O)c(=O)n(-c2ccccc2)n1C,0,0.12322352,26621 -59975,CC(c1nc2ccccc2c(=O)[nH]1)N(C)c1ccc2ccccc2c1,0,0.68612486,1080 -59984,CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc(C)cc(=O)[nH]1,1,0.08021508,28824 -59985,Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3)c2=O)cc1,0,0.09837131,28086 -59987,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.15761214,23837 -59988,CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2C)Cc2ccco2)cc1,0,0.26309106,14761 -60000,O=C(N/N=C/C1CC=CCC1)c1cc2ccccc2cc1O,0,0.7062644,881 -60016,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O,0,0.37059402,8379 -60029,O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1,0,0.10845969,27554 -60031,O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.25546154,15356 -60041,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.38390034,7825 -60053,CN(CC(=O)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-],0,0.27289656,14039 -60067,Cc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1,0,0.24510984,16110 -60069,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,0,0.22344543,17895 -60072,Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.40958884,6791 -60074,COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CC1CC2CCC1C2,0,0.17709078,22112 -60077,Cc1sc2nc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C,0,0.32515463,10638 -60088,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1ccc(C2CCCCC2)cc1,0,0.3720207,8316 -60089,O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22861817,17467 -60092,O=S(=O)(c1ccc(Cl)nc1)N(Cc1ccccc1)Cc1ccccc1,0,0.44938323,5524 -60101,CCn1c(C)nc2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cc(C)cc34)ccc21,0,0.48572508,4502 -60116,COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.17015259,22719 -60118,O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NC1CCCCCCC1,0,0.19247791,20720 -60131,Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)Nc4ccccc4)c(C)oc3c3ccccc23)cc1,0,0.68096673,1124 -60140,Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1,0,0.298622,12235 -60155,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCCC3)c2)cc1,0,0.3426322,9692 -60160,Cn1nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc2c1=O,0,0.37574118,8161 -60175,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccccn1,0,0.52036446,3641 -60183,Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1,0,0.1797852,21873 -60192,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1,0,0.17389871,22389 -60198,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1ccc(C)cc1,0,0.31302613,11359 -60210,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CCCC1,0,0.32446608,10682 -60212,COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCCC2)cc1,0,0.494144,4262 -60213,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C,0,0.08906321,28505 -60215,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCC2,0,0.35554177,9114 -60230,CCOc1ccc(S(=O)(=O)N/N=C(\C)C2CCCCC2)cc1,0,0.26891315,14323 -60235,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1,0,0.11635311,27060 -60238,CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1,0,0.5075571,3921 -60239,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCCC1,0,0.42915893,6093 -60248,O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1,0,0.5307527,3397 -60255,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1,0,0.42509806,6227 -60274,Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.16193506,23438 -60279,O=C(OC(C(=O)NCc1ccco1)C(OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1,0,0.19269638,20701 -60286,O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.67516387,1185 -60298,CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16466768,23193 -60299,Cn1cccc1C(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.14751287,24763 -60305,Nc1nc(-c2ccc(Cl)cc2)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1,0,0.3154206,11220 -60313,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc2ccccc12,0,0.17450957,22336 -60323,COc1ccc(NC(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)ccc2Cl)cn1,0,0.5120774,3819 -60332,Cc1nc(CC(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cs1,0,0.2100735,19117 -60333,COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(C)oc3C)c2)cc1,0,0.2575352,15203 -60342,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.08243838,28744 -60360,COc1ccccc1-n1c(SCC(=O)c2ccc(O)cc2O)nc2cc([N+](=O)[O-])ccc21,0,0.52879953,3443 -60362,CCCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n[nH]c1=O,0,0.25726593,15223 -60371,COc1cc(OC)cc(C(=O)NNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1,0,0.21938582,18260 -60383,O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccn2)c1,0,0.29379323,12515 -60389,CC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C12CC3CC(CC(C3)C1)C2,0,0.17623092,22190 -60407,O=c1[nH]c(CSc2ncccn2)nc2c1cnn2-c1ccccc1,0,0.36381155,8717 -60436,O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.16580921,23098 -60440,O=S(=O)(Nc1ccc(N=Nc2ccc(O)c3ccccc23)cc1)c1ccccc1,0,0.62569416,1754 -60447,O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.16580921,23099 -60450,S=C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,0,0.49961662,4113 -60451,O=C(NCc1ccccn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.46195284,5165 -60457,Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1,0,0.15651794,23950 -60482,O=S(=O)(ON(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,0,0.28971997,12795 -60490,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.10449325,27780 -60495,O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC(=O)NC1CCCC1,0,0.2172652,18442 -60500,CC(=O)Nc1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1,0,0.306142,11763 -60501,CC1C/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC(C)(C)C1,0,0.41646227,6544 -60504,CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl,0,0.16775058,22922 -60507,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2030675,19721 -60521,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc2ccccc12,0,0.2271511,17588 -60522,Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1,0,0.19338834,20630 -60526,O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,0,0.21975695,18220 -60527,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCCCC2)c1,0,0.23827049,16654 -60543,CCn1c(C)nc2cc(C(=O)NNC(=O)CCC3CCCCC3)ccc21,0,0.22016169,18186 -60554,Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)n1CC1CCCO1,0,0.31173325,11441 -60558,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1,0,0.35223484,9275 -60560,O=C1CCC/C(=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)C1,0,0.49845982,4139 -60568,CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1=O,0,0.19194037,20770 -60570,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1,0,0.18937427,20996 -60572,Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.27186933,14108 -60576,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1,0,0.62169766,1822 -60581,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccco3)cc2)nc(C)n1,0,0.22127804,18102 -60583,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1,0,0.29500893,12440 -60588,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)cc1,0,0.5720584,2638 -60603,O=[N+]([O-])c1cc2c(c(CSc3nnnn3-c3ccc(O)cc3)c1)OCOC2,0,0.22019498,18182 -60610,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2,0,0.23029514,17317 -60615,O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2,0,0.14062324,25329 -60616,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/CCCc2ccccc21,0,0.4581129,5276 -60620,O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.18055439,21802 -60625,CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCOCC2)CC1,0,0.1532923,24264 -60629,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1,0,0.23894659,16586 -60634,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1,0,0.2940336,12503 -60648,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.10733982,27620 -60653,COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.16097663,23534 -60672,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12,0,0.29127142,12685 -60674,CCn1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(=O)c2ccc(C)nc21,0,0.3086032,11621 -60689,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nccc(=O)[nH]2)cc1,0,0.26130345,14923 -60691,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1,0,0.3336219,10173 -60694,O=c1[nH]c(CSc2nnc3ccccn23)nc2ccccc12,0,0.33134103,10305 -60698,COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl,0,0.52989596,3416 -60702,O=C(COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc2ccccc2c1,0,0.17963482,21893 -60710,CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1,0,0.7077178,871 -60716,O=S(=O)(/C=C/c1ccccc1)NC1CCCCCCC1,0,0.3621801,8816 -60720,COC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2,0,0.14069326,25316 -60722,O=C(NN=C1CCCCCCCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.18850575,21070 -60723,CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)c1,0,0.42897528,6106 -60733,CC(CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.25967962,15033 -60740,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)NC1CCCCC1,0,0.32435778,10686 -60744,COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC3CCCC3)c2)cc1,0,0.3426322,9693 -60751,Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1,1,0.47529173,4788 -60758,Cc1c(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.19035167,20920 -60760,Cc1cc(C(=O)COC(=O)CN=C2NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1,0,0.25650308,15287 -60761,CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1,0,0.12756908,26291 -60779,O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1,0,0.16090547,23540 -60781,Cc1ccc(NC(=O)CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1S(=O)(=O)N1CCCCC1,0,0.097712375,28124 -60802,O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,0,0.55866796,2852 -60818,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CCCC2)c1,0,0.17378908,22397 -60835,O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1,1,0.79691017,293 -60837,CC1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O,0,0.7212396,760 -60845,O=C(Nc1ccccc1Cc1ccccc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.38231874,7887 -60852,O=S(=O)(NCC1COc2ccccc2O1)c1ccc2ccccc2c1,0,0.29508922,12432 -60855,COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCCC3)c2)cc1Cl,0,0.338582,9906 -60858,CN(C)c1ccc(C(CNS(=O)(=O)c2ccc3ccccc3c2)c2c[nH]c3ccccc23)cc1,0,0.42222413,6334 -60869,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc3ccccc23)c1,0,0.34345853,9649 -60886,Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cc(-c5cccc(F)c5)no4)c3c2c1,0,0.16844942,22861 -60888,Cc1ccc(-n2c(Cl)c(Cl)[nH]c(=O)c2=O)cc1,0,0.45979264,5230 -60894,Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1,0,0.35390472,9211 -60896,O=S(=O)(CC12C3C4C5C1C2C(Br)(C43)C51OCCO1)c1ccccc1,0,0.310295,11519 -60903,O=c1cc([O-])[n+]2c3n1CCCN3CCC2,0,0.17653239,22164 -60913,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1,0,0.31603605,11189 -60914,O=c1cc(O)c2c(=O)n(-c3ccccc3)c3c(c2o1)CCCCCC3,0,0.47969463,4664 -60924,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1,0,0.28458527,13194 -60927,O=C(/C=C/c1cccs1)Nc1ccncc1,0,0.44902962,5533 -60940,O=C(c1ccccc1)c1c(O)nc(-c2ccccc2)n(-c2ccccc2)c1=O,0,0.53234726,3355 -60942,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccnc1Cl,0,0.4883461,4449 -60945,O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1,0,0.34291637,9679 -60952,CCOC(=O)c1c(C)oc2c(CC(=O)c3ccccc3)c(Cl)c(O)c(O)c12,0,0.4717101,4887 -60962,Cc1c(O)c(S(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.48551935,4509 -60991,CC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1,0,0.3577368,9015 -60992,COc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1,0,0.41613346,6554 -61004,COc1ccc2c(c1)C(SCC(=O)NCc1ccccc1)CC(C)(C)O2,0,0.31416777,11296 -61009,CC(=O)c1ccc(NC(=O)C(C)n2nc(-c3ccccc3)c3cc(Cl)ccc32)cc1,0,0.5905014,2287 -61021,CC1CCN(c2c(NCC3CCC(C(=O)Nc4ccccn4)CC3)c(=O)c2=O)CC1,0,0.1844765,21452 -61024,O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCN(C2CCCCC2)CC1,0,0.26594108,14563 -61025,O=C(NC1CCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.40303385,7047 -61026,CCC(C)NC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.27791303,13659 -61027,CN1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1,0,0.2905408,12733 -61028,CC1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1,0,0.283688,13264 -61032,COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1,0,0.17210284,22544 -61033,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1,0,0.5258892,3507 -61039,CC1(C)CCC(C)(C)NC(=S)N1,0,0.40721968,6889 -61043,O=C(CSC1=NC2(CCCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.25993967,15014 -61046,COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2,0,0.67739505,1167 -61047,Cc1ccc2oc(=O)c3cc(C(=O)NCCN4CCc5ccccc5C4)sc3c2c1,0,0.61183923,1968 -61048,Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3c2c1,0,0.6226533,1809 -61058,O=C(NCCc1ccccc1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.43985635,5806 -61063,COc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1,0,0.6581318,1346 -61071,[O-][n+]1cccc2ncc3cscc3c21,0,0.23880124,16600 -61078,CCCC(=O)Nc1ccc(C(=O)NN=C(C2CC2)C2CC2)cc1,0,0.2386675,16614 -61082,COC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1Oc1nc(OC)cc(OC)n1,0,0.68976355,1036 -61086,C(=C/c1ccccc1)\CNn1cnnc1,0,0.377375,8092 -61098,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,0,0.50286156,4031 -61099,CC12CCC(c3c1nc1ccccc1[n+]3[O-])C2(C)C,0,0.23693468,16759 -61109,O=C1OC(Cc2ccccn2)C(=O)C1=C1SCCS1,0,0.22519073,17742 -61111,O=C1OC(Cc2ccncc2)C(O)=C1C1=NCCCN1,0,0.21476677,18661 -61112,O=C1OC(Cc2ccccn2)C(O)=C1C1=NCCCN1,0,0.25356534,15489 -61113,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(NC(=O)c2ccc(C)o2)cc1,0,0.28818575,12920 -61121,CCOC(=O)N1CCN(C(=O)c2noc(C(C)C)c2[N+](=O)[O-])CC1,0,0.16036949,23591 -61129,Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1,1,0.36211416,8820 -61133,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,0,0.60228723,2109 -61144,CCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C,0,0.123780906,26586 -61145,CCOC(=O)C1=C(O)CSC1=Nc1cccc2ccccc12,0,0.61955047,1857 -61146,C/C(=N\NC(=O)C1CC1)c1cccnc1,0,0.2851916,13148 -61161,CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O,0,0.16401413,23248 -61162,O=c1oc2ccccc2cc1N1CCOCC1,0,0.25726464,15224 -61164,CCC(C(=O)NC1CCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21,0,0.22914626,17417 -61172,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCCN1CCCCC1,0,0.35621354,9085 -61178,COc1ccc(-c2c(O)c(C#N)c(-c3ccccc3)n(-c3ccc(OC)cc3)c2=O)cc1,0,0.3298596,10365 -61187,O=C(NC1CCCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.18119897,21738 -61188,Cc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2,0,0.25402942,15456 -61193,O=c1cc(O)c2c(=O)n(-c3ccccc3)c3c(c2o1)CCCCC3,0,0.48967347,4407 -61198,O=C1OC(Cc2ccccn2)C(O)=C1C1=NCCCCN1,0,0.2556465,15342 -61209,Cc1cc(Cl)ccc1OCC(=O)N/N=C1\CC2C=CCC12,0,0.16414866,23235 -61210,O=C(NN=C1CCCCCCCCCCC1)c1ccccc1F,0,0.3515374,9306 -61211,Nc1nnc(SC2CCCC2)s1,0,0.22899887,17433 -61212,C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C2CC2)c1,0,0.2803965,13488 -61213,O=C(N/N=C\CCc1ccccc1)c1ccco1,0,0.49078205,4369 -61214,COc1ccccc1N1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O,0,0.41161814,6722 -61217,O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.3523933,9265 -61226,Cc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O,0,0.13341832,25894 -61252,CC1CN(C(=O)c2ccccc2)c2ccccc2NC1=O,0,0.335225,10085 -61256,O=C(Oc1ccc(OC(=O)C2CCC2)cc1)C1CCC1,0,0.18956585,20979 -61274,Cc1ccc2c(Cl)c(C)c(N3CCCC3)nc2n1,0,0.3968887,7286 -61275,COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1,0,0.38197333,7900 -61280,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1,0,0.3459963,9548 -61286,CCCCN1C(=O)Nc2ccccc2S1(=O)=O,0,0.18407977,21495 -61289,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,0,0.3152814,11228 -61312,O=C(Oc1cncc(Cl)c1)c1sccc1Cl,0,0.36577398,8610 -61316,O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)C12CC3CC(CC(C3)C1)C2,0,0.25474668,15400 -61324,O=C(NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O)C1CC1,0,0.15259038,24316 -61352,c1ccc2cc3c(NCCN4CCOCC4)ccnc3cc2c1,1,0.3215457,10862 -61353,O=c1c(CN2CCN(c3ccccn3)CC2)coc2ccccc12,0,0.41163412,6721 -61365,Cc1cc(C)n2nc(N)c(N=Nc3ccc4c(c3)OCO4)c2n1,0,0.5331517,3338 -61371,CCc1cc(C(c2ccncc2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1,0,0.3822009,7893 -61380,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,0,0.4379761,5847 -61387,CCn1c(-c2cc(C3CC3)nc3ccccc23)n[nH]c1=S,0,0.31631094,11172 -61391,COc1ccc(C2Nc3ccccc3C(=O)N2O)cc1CN1CCOCC1,0,0.39388672,7400 -61395,Cc1nn(Cc2cccc(C(=O)Nn3cc([N+](=O)[O-])cn3)c2)c(C)c1[N+](=O)[O-],0,0.28744897,12979 -61398,Cc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12,1,0.47241905,4861 -61400,Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])c2cccnc12,0,0.47241905,4862 -61401,O=C1C2CSCN2C(=O)CN1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.07279485,29035 -61404,O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)NC1CC1,0,0.2656448,14579 -61415,O=C(NC(=S)NC(c1ccccc1)c1ccncc1)c1ccccc1,0,0.3419756,9735 -61422,Cn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1,0,0.4753812,4784 -61424,CC(=O)C1C2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12,0,0.672639,1206 -61428,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,0,0.15750875,23851 -61439,O=C1c2ccccc2-c2cccc(C(=O)N3CCCCCC3)c21,0,0.49797052,4150 -61446,Cc1nn(C)c(C(=O)Nc2cccc(CN3CCOCC3)c2)c1Br,0,0.2801017,13509 -61465,Cc1cc(C)n2c(-c3ccccc3Cl)nnc2n1,0,0.39150548,7496 -61466,Cc1ccc2oc(=O)cc(/C=C/c3ccccc3)c2c1,0,0.8441265,148 -61470,CC(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)OCO2,0,0.2352374,16905 -61485,CC1(N2CCCCC2)C(=O)c2ccccc2C1=O,0,0.32947776,10397 -61489,CNc1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1=O,0,0.7392063,636 -61491,Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1,0,0.5212591,3610 -61504,Cc1cc(-c2ccccc2)c2c(=O)[nH][nH]c2n1,0,0.6036371,2091 -61505,O=C(Cc1nn[nH]n1)c1ccccc1O,0,0.42215198,6337 -61515,Cc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C,0,0.35407406,9201 -61527,Cc1nn(C)cc1/C=N\NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,0,0.631834,1680 -61530,CCOc1ccc(-n2nc3c(SCCN4CCCC4)nnc(C)c3c2C)cc1,0,0.14697173,24811 -61533,N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2,0,0.30928525,11573 -61542,CN1C(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)N(C)C1=S,0,0.30127913,12071 -61555,Cc1nnc(SCC(=O)NC2CCCCC2)n1C1CCCCC1,0,0.14449568,25015 -61561,CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1,0,0.32431307,10689 -61575,CC1(C(=O)NCCCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br,0,0.28424105,13217 -61579,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1,0,0.35789824,9005 -61583,CC1=C[C@H]2Cc3cc(C)cc(C)c3S(=O)(=O)[C@@H]2C=C1,0,0.4283088,6132 -61584,C(=N/N=C/c1cccnc1)\c1cccnc1,0,0.42560422,6211 -61616,Cc1[nH]c2ccc3ncccc3c2c1C,0,0.63034374,1700 -61617,O=C(c1cccnc1)c1cccnc1,0,0.32367462,10728 -61630,Cc1ccc2c(Cl)c(C)c(N3CCCCC3)nc2n1,0,0.3968887,7287 -61638,CCCc1cc2c(=O)n(NC(=O)c3nn(C)cc3[N+](=O)[O-])c(C)nc2s1,0,0.55684537,2896 -61652,Cc1c(O)c2c(=O)n(-c3ccccc3)c(-c3ccccc3)cc2oc1=O,0,0.628573,1723 -61656,C=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1,0,0.16619746,23066 -61663,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1,0,0.12142996,26735 -61670,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1OC,0,0.34208956,9727 -61672,S=C(NCCCN1CCOCC1)NCCCN1CCOCC1,0,0.37352446,8261 -61680,CCN(C(=O)CN1CCCCC1)C1(C)C(=O)c2ccccc2C1=O,0,0.32133904,10870 -61681,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12,1,0.77843535,391 -61685,O=C(CC1CS(=O)(=O)CC1CC(=O)Oc1ccccc1F)Oc1ccccc1F,0,0.15623538,23971 -61686,O=C1NC(=O)C2(COC(c3ccncc3)OC2)S1,0,0.17845169,22006 -61687,CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1,1,0.33397257,10149 -61689,CC1Cc2cccc3c(O)c(C(=O)c4nn[nH]n4)c(=O)n1c23,0,0.36162606,8842 -61700,Cc1nc(Cl)sc1C(=O)NC(C)c1ccc(Cl)cc1,0,0.3645823,8667 -61713,Cc1cc(/C=N/NC(=O)c2c(Br)cnn2C)c(C)n1-c1cccc(Br)c1,0,0.6839398,1100 -61719,O=C(N/N=C/c1ccncc1)C1C2CCCCCCC21,0,0.1957213,20401 -61743,COc1ccc(CC(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cc1OC,0,0.28683996,13027 -61758,C(=N/Nc1nnnn1-c1ccccc1)\c1ccncc1,0,0.34992224,9365 -61762,N#Cc1cn(OCc2ccccc2)c(=O)[nH]c1=O,0,0.24140652,16381 -61766,O=C(NN1C(=O)C2C3CCC(O3)C2C1=O)c1ccc(Cl)cc1,0,0.19012325,20942 -61773,CCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C,0,0.16413555,23237 -61774,Cc1sccc1/C=N/NC(=O)c1cccc2ccccc12,0,0.7254788,729 -61779,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1ccc(NC(=O)C2CCC2)cc1,0,0.22659202,17633 -61780,Cc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)c(C)n1-c1cccc(Br)c1,0,0.7514034,552 -61788,COc1ccc(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1OC,0,0.1774457,22083 -61791,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,0,0.6140845,1941 -61793,CC(C)=C1C2CCC1C1C(=O)N(NC(=O)c3ccco3)C(=O)C21,0,0.14890014,24648 -61797,O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc(N3CCOCC3)cc2)c1O,0,0.3672979,8544 -61798,O=C(O)CC1S/C(=N/N=C2CCCCC2)N(c2ccccc2)C1=O,0,0.20292921,19729 -61801,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,0,0.36283746,8787 -61804,CCn1c(NC(=O)c2nn(C)cc2Br)nc2ccccc21,0,0.47936684,4673 -61805,O=c1oc2ccccc2c(Nc2ccc3ncccc3c2)c1[N+](=O)[O-],0,0.696271,965 -61811,CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)o1,0,0.19562247,20408 -61826,Nc1c(Cl)ncnc1N1CCN(c2ncnc(Cl)c2N)CC1,1,0.59673405,2190 -61833,Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)cc1,0,0.28595757,13087 -61844,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,0,0.21598756,18553 -61849,O=c1[nH]c(=S)[nH]c(O)c1CN1CCCCC1,0,0.28266233,13346 -61860,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,0,0.35214552,9280 -61870,N=c1n(Cc2ccccc2)c2ccccc2n1Cc1ccccc1,1,0.4964201,4187 -61877,O=C(NNCC(O)COc1ccccc1)c1ccccc1,0,0.34645423,9528 -61884,Cc1nnc(-c2ccco2)c2cn(-c3cccc(Br)c3)nc12,0,0.43926194,5823 -61886,C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)c2cccnc2)c1,0,0.34991875,9366 -61899,S=C(Cc1cccnc1)N1CCOCC1,0,0.15720929,23884 -61907,O=C(C(=O)N1CCCc2ccccc21)N1CCCc2ccccc21,0,0.26836,14361 -61914,O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccco1,0,0.11874454,26907 -61915,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,0,0.3311604,10313 -61921,O=C(N/N=C/c1coc2ccccc2c1=O)c1cc2ccccc2o1,0,0.7622221,480 -61930,COc1cc2c(cc1OC)C(=O)NCC(C)(C)O2,0,0.3636196,8732 -61931,O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1)Nc1ccccc1Cl,0,0.2825998,13350 -61935,Cc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)n[nH]2)o1,0,0.5018125,4057 -61949,Cc1ccc(-c2nnc(N(NC(=S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1,0,0.52637774,3497 -61951,CSc1nnc(CSc2cc(C)nc(N(C)C)n2)o1,0,0.23324329,17065 -61964,O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21,0,0.8741324,82 -61971,CNC(=S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.37608314,8141 -61973,c1ccc2c(-c3nn[nH]n3)cccc2c1,0,0.42283028,6308 -61974,O=C(N/N=C/C1CC2CCC1C2)c1ccc2c(c1)OCO2,0,0.33843052,9914 -61977,COc1cc(OC)nc(N/N=C(\c2ccccc2)c2ccncc2)n1,0,0.6228827,1806 -61978,O=C(N/N=C(/c1ccccc1)c1ccncc1)c1ccc2c(c1)OCO2,0,0.50956416,3877 -61980,C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1,0,0.21209666,18923 -61986,O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.5336288,3326 -61991,C/C(=N\NC(=O)C1CC1)c1cccs1,0,0.32727873,10532 -61999,CN1CCC(=NNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.30087024,12095 -62001,N#Cc1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCCCC2,0,0.58442324,2390 -62002,Cc1c(NC(=S)NC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.263508,14731 -62011,O=C(Nn1cnnc1)c1ccc(Br)s1,0,0.22521234,17739 -62016,Cc1[nH]nc(Sc2ccccn2)c1[N+](=O)[O-],0,0.43987042,5805 -62018,CCCN1CNC(=S)N(CC2CCCO2)C1,0,0.27904227,13577 -62023,Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)ccc21,0,0.12877932,26214 -62025,O=C(NN1CCCCC1)c1cccc(COc2ccc(Cl)cc2)c1,0,0.24627045,16027 -62036,C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2cccnc2)cc1,0,0.28512803,13151 -62042,Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1,0,0.37604052,8145 -62045,C/C(=N\NC(=O)CC1(C)OCCO1)c1cccs1,0,0.19429444,20539 -62049,C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1,0,0.11175339,27374 -62052,O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C/c1ccncc1,0,0.1827808,21605 -62056,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccnc1,0,0.31718227,11127 -62057,Cn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)Cc2ccccc2)n1,0,0.47412762,4821 -62064,O=C(CC1CCCCC1)NCCOc1ccccc1,0,0.2672186,14465 -62068,Cc1ccc2c(c1)C(=O)c1ccccc1CS2=O,0,0.6592931,1339 -62069,O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC2CCC1C2,0,0.2416791,16364 -62072,Cn1c(N=NC(=O)c2ccccc2)c(O)c2ccccc21,0,0.54855233,3037 -62087,CCCc1nc2c([nH]1)C(c1cccnc1)C(C#N)=C(N)O2,0,0.47751874,4730 -62088,CC1=NNC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1,0,0.3208903,10899 -62091,CN1/C(=C\C=C2/C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc21,0,0.8239006,200 -62095,COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.56820935,2698 -62097,C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccncc1,0,0.37446222,8218 -62109,O=C(N/N=C/c1ccccn1)c1cc(-c2ccncc2)nc2ccccc12,0,0.7579753,510 -62112,Cc1nn(C)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1,0,0.11074343,27429 -62123,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccn1,0,0.18626572,21291 -62126,O=P(c1ccccc1)(c1ccccc1)N(c1ccccc1)c1ccccc1,0,0.4223759,6327 -62146,O=C(CSc1nncn1-c1cccnc1)N1CCOCC1,0,0.044604924,29481 -62152,C/C(=N\NC(=O)c1ccn[nH]1)c1cn(C)nc1C,0,0.23926227,16560 -62160,Cc1occc1C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O,0,0.14358208,25085 -62162,Fc1ccc(N2CCN(/C=C/c3nnnn3-c3ccccc3)CC2)cc1,0,0.20612136,19431 -62176,Cc1nn(Cc2ccc(C(=O)N3CCOCC3)o2)c(C)c1Br,0,0.15803432,23795 -62182,COc1ccccc1N1CC(C)C(=O)NC1=S,0,0.34315005,9665 -62185,Brc1ccc(N=C(c2ccccc2)c2ccncc2)cc1,0,0.42187393,6347 -62189,O=C1C(Cl)=C(N2CCCCC2)C(=O)N1Cc1ccccc1,0,0.38356796,7837 -62204,O=C1CCN(C(=O)c2cccs2)c2ccccc21,0,0.32909468,10416 -62206,CC1=C2C3OC(=O)C(C)[C@@H]3CC[C@](C)(O)C2C2C3C4C5(C12)[C@H]1OC(=O)[C@@H](C)C1CC[C@]4(C)O[C@]5(C)[C@@H]3O,0,0.49577844,4211 -62209,CC(=O)N1[C@@H]2CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)[C@@]21C(C)=O,0,0.3364226,10032 -62211,Nc1c2c(nc3ccc(Br)cc13)N(Cc1ccccc1)CC2,0,0.7334897,672 -62228,Cc1nc2c(C)cccc2cc1C(=O)N/N=C/c1cccnc1,0,0.58350575,2411 -62233,O=C(N/C(C(=O)N1CCOCC1)=C(\Sc1ncccn1)c1ccccc1)c1ccccc1,0,0.16644669,23044 -62237,COc1ccc2oc(=O)c(-c3ccccc3C(=O)N3CCOCC3)cc2c1,0,0.31569442,11208 -62240,C/C(=N\NC(=O)c1cccnc1)c1c(O)cc(C)oc1=O,0,0.4505552,5494 -62242,Cc1ccccc1NC(=O)CSc1nc2n(n1)CCCCC2,0,0.2080803,19283 -62246,O=C1NC(=O)C2(COC(c3cccnc3)OC2)S1,0,0.18631905,21280 -62254,CC1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1,0,0.29675555,12333 -62257,CCOC(=O)n1n[n+]([O-])c2ccccc21,0,0.21437962,18697 -62260,O=C(CN1CCN(c2ccccc2)CC1)N/N=C/c1cccc(F)c1,0,0.36976,8415 -62268,Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,0,0.24902487,15817 -62283,O=C1c2ccccc2C(=O)N1CCCCON1C(=O)c2ccccc2C1=O,0,0.22970495,17369 -62289,CC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2,0,0.40100023,7118 -62301,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccco1,0,0.5380328,3257 -62309,S=C(c1ccccc1)N1CCCc2ccccc21,0,0.36942074,8433 -62317,Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1,0,0.28418702,13222 -62318,Cc1noc(C)c1C1(O)CCCCCCCCCCC1,0,0.29913104,12210 -62319,Cc1noc(-c2ccccc2)c1C1(O)CCCCCC1,0,0.28418702,13223 -62320,O=C1C=CC2C(c3ccc4c(c3)OCO4)CC1N2Cc1ccccc1,0,0.19027205,20926 -62325,CCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12,0,0.5328676,3341 -62327,O=C1CCCC(=O)C1=C1SCCS1,0,0.2847345,13180 -62330,Cc1cccc(C)c1NC(=O)C1(NC(=O)C2CCC(=O)N2)CCCCC1,0,0.14523417,24958 -62331,CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1,1,0.8534629,128 -62337,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,0,0.22412632,17832 -62338,Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O,0,0.39042073,7537 -62339,Cn1c(N)c(C(c2ccccc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O,0,0.17000891,22736 -62343,N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCOCC1,0,0.15019853,24529 -62358,O=C1CC(c2ccccc2)CC(=O)C1Sc1ccc(Cl)cc1,0,0.50854206,3899 -62360,Cc1ccc(C2=Nc3ccccc3N(C(=O)c3ccccc3)C(C)C2)cc1,0,0.5995615,2148 -62362,CCOC(=O)C(C(=O)c1ccccc1)C1CC(C)NC(=S)N1,0,0.20467232,19582 -62366,O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12,0,0.41594404,6558 -62369,C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O,0,0.4093904,6803 -62380,O=C(c1cc2ccccc2c(=O)o1)N1CCCC1,0,0.2763112,13789 -62385,O=C(NNC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,1,0.20071563,19940 -62389,CC1CN(C(=O)C2CC2)C(C)CN1C(=O)C1CC1,0,0.25754222,15202 -62390,O=C(Nc1cccc(NC(=O)C2CC2)n1)C1CC1,0,0.26754084,14435 -62397,CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1,0,0.23189257,17186 -62403,Cc1nn(CC(=O)Nc2ccncc2)c(C)c1[N+](=O)[O-],0,0.1613789,23487 -62410,O=C(NNC(=O)c1cccnc1)NC12CC3CC(CC(C3)C1)C2,0,0.15113102,24446 -62415,COC(=O)C1=NNCC12CC(=O)N(c1ccc(Br)cc1)C2=O,0,0.21923728,18276 -62420,Cc1c(O)c(S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1-c1ccccc1,0,0.4417309,5749 -62423,COc1ccc2c(c1)sc1nc(O)c(-c3c(C)cc(C)cc3C)c(=O)n12,0,0.5285499,3452 -62429,FC(F)(F)c1cc(-c2ccco2)nc2ncnn12,0,0.38428205,7811 -62432,COc1cccc(C(=O)Nc2c3c(nc4c2CCC4)CCCC3)c1,0,0.6305777,1697 -62434,CCC1(CCCC(=O)c2ccc(F)cc2)C(=O)NC(=S)NC1=O,0,0.13931058,25448 -62438,CC12CN3CN(C1)CC(C)(C3)C2=NO,0,0.26088193,14957 -62440,CC1=C(C)CC(C(=O)NNC(=O)c2csc(C)c2C)C(C(=O)O)C1,0,0.27898616,13580 -62441,Cc1ccc2c(c1)C=CC(C)(C)S2(=O)=O,0,0.2719507,14103 -62447,N=Cc1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O,1,0.44821548,5559 -62449,O=C1c2ccccc2C(=O)N1CCCON1C(=O)c2ccccc2C1=O,0,0.22970495,17370 -62455,S=C(NC1CCCC1)NC1CC1,0,0.5123358,3814 -62458,O=C(Nc1ccc(N=Nc2ccccc2)c(NC(=O)C2CCCO2)c1)C1CCCO1,0,0.3165698,11156 -62460,COc1ccccc1C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1,0,0.3866214,7714 -62462,COc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1,0,0.3723261,8304 -62463,O=C(CCCc1ccccc1)NC1CC1,0,0.20842746,19251 -62465,Brc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1,0,0.59732586,2182 -62467,Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)c1,0,0.09589417,28214 -62475,COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccn4)CC3)c2cc1OC,0,0.48729602,4466 -62476,Cc1cccc2nc(-c3ccccc3)nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c12,0,0.60940963,2011 -62478,C/C(CCc1ccccc1)=N\NC(=O)CCc1ccccc1,0,0.41312584,6662 -62479,CCCC[n+]1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0,0.61455965,1930 -62480,CCCCN1C=CC(=C2N=c3cccc([N+](=O)[O-])c3=N2)C=C1,0,0.5859882,2369 -62483,O=C(c1cc(C(=O)c2ccco2)cc(C(=O)c2ccco2)c1)c1ccco1,0,0.28650853,13055 -62484,Cc1nc2ccccc2n1CSc1ccccc1,0,0.20545295,19501 -62487,COc1ccc(/C=C2\CCCC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1,1,0.69026697,1027 -62489,CCOC(=O)c1c(NCc2ccccc2)n[nH]c1C,0,0.16885868,22823 -62509,CCn1ccc(C(=O)NC2=NCCS2)n1,1,0.28247267,13363 -62528,CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21,0,0.29338676,12540 -62529,CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ncccn1)c1ccccc1,0,0.26629916,14536 -62530,COc1ccc(N=Cc2c(O)n(CC3CCCO3)c(=O)[nH]c2=O)cc1,0,0.28258067,13352 -62531,O=C(Nc1ccc2[nH]c(=S)sc2c1)c1ccccc1,0,0.49165946,4341 -62533,O=C1C2C3C=CC(C4CC34)C2C(=O)N1Cc1ccco1,0,0.13230014,25970 -62534,O=C(CCC(=O)Nc1cccc2ccccc12)N/N=C/c1ccco1,0,0.44212857,5740 -62535,CCCC1(CCC)C(=O)NC(=NCCc2ccc(OC)c(OC)c2)NC1=O,0,0.40541732,6952 -62544,COc1ccc(-c2cnc3c(c2)CCC3(C#N)C#N)cc1,1,0.3847138,7789 -62551,CC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(C)C4)C2,0,0.184123,21490 -62552,Cn1c(CNCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,0,0.575124,2569 -62555,C1COCCNCCOCCOCCOCCN1,1,0.3582406,8991 -62585,C=CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n[nH]c1=S,1,0.39009982,7551 -62586,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccn3)nc2n1,0,0.21928397,18268 -62588,COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccncc1,0,0.14118706,25277 -62589,COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc(OC)c1OC,0,0.4630369,5126 -62592,Nc1nonc1NC(=O)NN=C1CCCCC1,0,0.34437683,9609 -62603,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,0,0.25411144,15454 -62611,Cc1cc(CCCCCCCCc2cc(C)cc(=O)o2)oc(=O)c1,0,0.4223242,6331 -62614,ClC(Cl)c1nnc(-c2ccccc2)c(-c2c[nH]c3ccccc23)n1,0,0.2294219,17394 -62621,C/C(=N/N=C1/NC(=O)CC(C(=O)Nc2ccccc2)S1)c1cccs1,0,0.22431138,17817 -62624,C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1cnccn1,1,0.22217947,18011 -62633,O=C(Nc1sc2c(c1CN1CCOCC1)CCC2)c1ccc(F)cc1,0,0.37634736,8132 -62634,Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C,0,0.3824471,7882 -62641,CC1=CCn2c(=O)c3ccccc3c(=O)n2C1,0,0.29192412,12630 -62649,CC(=O)N1CN(C2CC(C)(C)NC(C)(C)C2)Cc2c1sc1c2CCCC1,0,0.19425122,20545 -62655,O=C(c1cccnc1)c1cc2ccccc2[nH]1,0,0.450785,5489 -62657,Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2n1,0,0.55047697,3008 -62662,CC1(C)CC2(C)Nc3ccccc3N2C(=S)N1,0,0.26438257,14661 -62664,O=C1C2CCCN2C(=O)N1CCN1CCN(CCO)CC1,0,0.16287674,23347 -62677,O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C1CCC1,0,0.30787537,11661 -62687,COc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC,0,0.55510867,2929 -62689,Cn1cc(Br)c(C(=O)N/N=C/c2cccc(OC3CSC3)c2)n1,0,0.5137862,3778 -62694,COc1ccc(/C=N\NC(=O)c2nn(C)cc2Cl)cc1CN1CCOCC1,0,0.48242408,4586 -62705,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,0,0.15074229,24476 -62713,Cc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1,0,0.52647793,3493 -62714,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(Cc2ccccc2)c2ccccc12,0,0.36357704,8738 -62715,CC12CCCc3c(O)cc(=O)n(c31)-c1ccccc12,0,0.442597,5723 -62728,O=C(Nc1nncs1)C(Sc1ccccc1)c1ccccc1,0,0.30145726,12061 -62735,S=C1NCCOCCNC(=S)NCCOCCOCCOCCN1,0,0.21277235,18850 -62741,Cc1c(CN(C)C(=O)c2nn(C)cc2[N+](=O)[O-])cnn1C,0,0.3675431,8527 -62745,O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1,0,0.23499982,16928 -62757,C/C(=N\OCc1ccccc1)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O,0,0.45070544,5490 -62759,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,0,0.26450646,14652 -62762,CCOC12CC(C)(C)CC(C)(CC3=C1C(=O)CC(C)(C)C3)C2,0,0.0861543,28606 -62763,CSc1nnc(-c2cc(C)on2)n1-c1ccccc1,0,0.3341768,10135 -62767,CNc1c(N=Cc2cccnc2)c(=O)n(C)c(=O)n1C,0,0.28725117,12990 -62770,c1cncc(Cc2cc3ccccc3[nH]2)c1,0,0.21416713,18719 -62776,CC1(C)C2CCC1(C)C1(C2)NC(=O)c2ccccc2O1,0,0.21386537,18750 -62785,Cc1cc(C)n2cc(COc3ccc4ccccc4c3)nc2n1,0,0.44078624,5779 -62803,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.46363297,5103 -62804,Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1,0,0.24477638,16136 -62805,Cc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-],0,0.24615584,16036 -62814,O=C1SCC(c2ccccc2)=NN1Cc1ccccc1,0,0.49307105,4293 -62820,Cc1cc(C)nc(NN=C(c2ccccc2)c2ccccc2)n1,1,0.6912815,1020 -62826,C/C(=N/NC(=O)c1ccco1)c1cccc(NC(=O)c2ccc(C)s2)c1,0,0.3743816,8224 -62831,O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2,0,0.3692084,8449 -62847,Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C,0,0.2411056,16406 -62848,C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2cccs2)cc1,0,0.4285854,6119 -62854,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,0,0.19284992,20688 -62858,O=C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.24467377,16144 -62860,CCCCN1C(=O)Nc2ccccc2S1=O,0,0.15594542,24002 -62863,Cc1nc2ccccc2c(=O)n1Nc1cccc(Cl)c1,0,0.35841423,8982 -62866,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(F)cc1,0,0.3936616,7408 -62874,Cc1occc1C(=O)NC1CCCCCCC1,0,0.27408123,13948 -62878,CCOC(=O)c1c(C)[nH]c(C=C2C(=O)CCCC2=O)c1O,0,0.4416339,5754 -62886,CCOC(=O)c1ccc(-c2cc(C)no2)[nH]1,0,0.34029305,9836 -62887,CN1CCC(C2(O)c3ccccc3CCc3ccccc32)CC1,0,0.25950915,15050 -62888,N#CC(C(=O)NC1CCCCC1)=C1CCCCCC1,0,0.32358617,10735 -62901,Cc1nn(C)cc1CN(C)C(=O)CC12CC3CC(CC(C3)C1)C2,0,0.092847645,28344 -62904,COc1ccc(C2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cc1CN1CCCC1,0,0.5207302,3626 -62915,CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C1C2CCC(O2)C1C(=O)O,0,0.2892304,12841 -62923,O=C1NCCNC(=O)c2ccccc2OCCOc2ccccc21,0,0.69574136,973 -62924,CN(C)N1C(=O)CC(NNC(=O)c2ccncc2)C1=O,0,0.10702732,27633 -62932,CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1,0,0.61004055,2002 -62935,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccco3)o2)CC1,0,0.21422616,18715 -62941,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C\c1ccnn1C,0,0.42614776,6189 -62946,O=C(N/N=C/c1ccsc1)c1cc(-c2ccncc2)nc2ccccc12,1,0.72576886,728 -62965,CCn1ncc(/C=C/C(=O)C2CC2)c1C,0,0.6228605,1807 -62972,COc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1,0,0.39361906,7409 -62976,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,0,0.15548792,24045 -62978,O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.30002284,12154 -62985,CSc1nc(O)c(/C=C2\C=Nc3ccccc32)[nH]1,0,0.6166247,1900 -62994,c1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1,0,0.5235455,3562 -62996,CCCCN1C(=O)C(=O)N(c2ccccc2)C1=S,0,0.26059538,14972 -63015,CCC1(C)OC(=O)NN(c2ccc(C)cc2)C1(C)O,0,0.29842737,12247 -63018,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1,0,0.18901193,21025 -63031,Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1,0,0.6373623,1599 -63034,COC12NC(=O)N(C)C1(OC)C(=O)N(C)C(=O)N2C,1,0.18143727,21719 -63035,CSC1=NC(C)(C)CC2(C)Nc3ccccc3N12,0,0.25229043,15571 -63038,Cc1ccc(NC(Cc2cc(C)no2)c2ccccc2)cc1,0,0.45234978,5453 -63039,Cc1cccc(NC(=O)c2ccc(COc3cccc4ccccc34)o2)n1,0,0.44833377,5555 -63044,COC(=O)C1CC(=O)c2ccsc2C1,0,0.18745148,21175 -63048,CS(=O)(=O)N(CC(=O)NC1CC1)C1CCCCC1,0,0.23766029,16705 -63057,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O,0,0.13758568,25571 -63059,O=C(O)c1ccccc1-c1nc2ccccc2n1-c1ccccc1,0,0.2496239,15776 -63072,Cc1nn(C)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.27137458,14132 -63093,Cc1nn(C)cc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2,0,0.45004663,5505 -63096,Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,1,0.33712077,9984 -63100,COc1cccc(N2C(=O)C(Cc3c[nH]c4ccccc34)NC2=S)c1,0,0.4103607,6756 -63103,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1,0,0.7650341,466 -63107,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1,0,0.47963944,4667 -63115,CC(NC(=O)C1CC12CCC2)c1ccccc1,0,0.22588593,17688 -63127,O=C(CN1CCCCC1)N/N=C/c1ccccc1OCc1ccccc1,0,0.39609098,7319 -63137,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCC1,0,0.24211825,16333 -63138,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)CC1,0,0.22962677,17377 -63139,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCC3)cc2)CC1,0,0.22586778,17689 -63150,CC(NC(=O)C1CCCC1)C1CC2CCC1C2,0,0.23522797,16906 -63153,O=C(NN=C1CCCCCC1)c1c[nH]c2ccccc12,0,0.44022584,5796 -63155,c1ccc(C2OCCN3CCCCC23)cc1,0,0.29528984,12422 -63158,O=C(c1cc2ccccc2c(=O)o1)N1CCCCCC1,0,0.2763112,13790 -63160,Cn1ncc(Br)c1C(=O)NC(=S)N1CCN(c2ccccn2)CC1,0,0.29291883,12569 -63171,O=c1ccn(Cc2ccc(F)cc2)c2ccnc(C(F)(F)F)c12,0,0.46494472,5069 -63178,O=C1c2ccccc2C(=O)N1n1cccc1,0,0.15662628,23943 -63204,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(C)c1C,0,0.5033718,4021 -63212,O=C1COC(c2ccccc2)C2CCCCN12,0,0.22779311,17534 -63226,O=C(NC12C3C4C5C1C2C(Br)(C43)C51OCCO1)NC12C3C4C5C1C2C(Br)(C43)C51OCCO1,0,0.40527323,6959 -63230,CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1,0,0.2670094,14484 -63235,O=c1[nH]c(CSc2ccccn2)nc2c1cnn2-c1ccccc1,0,0.4489929,5534 -63243,Cc1ccc2c(c1)C=CC(C)(C)S2=O,0,0.30809003,11643 -63248,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)s1,0,0.3482839,9441 -63256,COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=O)[nH]nnc4c23)cc1,0,0.62482035,1769 -63260,O=C(NCCOCc1ccc(Cl)cc1)c1ncn[nH]1,0,0.24198724,16340 -63261,CC1OC(C)(C)OC1C1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1,0,0.167717,22930 -63263,O=C(c1ccccn1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,0,0.41255084,6687 -63285,O=c1[nH]ncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl,0,0.3464876,9525 -63294,CCn1cc(C(=O)NC(C)C2CC3CCC2C3)cn1,0,0.2034647,19673 -63297,c1cc(-c2cccs2)nc(-c2cccs2)c1,0,0.46594292,5037 -63298,C/C(=N\NC(=O)c1ccc(=O)[nH]n1)c1cccnc1,0,0.28097203,13458 -63315,CC1(C)CC(=O)C(N=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)=C(O)C1,0,0.17442986,22339 -63326,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC2CCCC2)cc1,0,0.40861,6832 -63337,N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2,0,0.2623443,14829 -63341,C(Cc1nn[nH]n1)Cc1nn[nH]n1,0,0.16830249,22877 -63350,O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3s2)cc1,0,0.112802915,27298 -63357,CC(NC(=O)Cc1ccccc1)c1cc2c(cc1Br)OCCCO2,0,0.26813146,14383 -63359,COc1ccc(/C=C/C(=O)Nc2cccc(N3CCOCC3)c2)cc1OC,0,0.44786847,5572 -63370,C/C(CCc1ccccc1)=N\NC(=O)CC(=O)NCCc1ccccc1,0,0.17160651,22592 -63375,CC12CCC(C(=O)N(NC(=O)c3cccnc3)C1=O)C2(C)C,0,0.15658154,23947 -63389,Cn1nc([N+](=O)[O-])nc1N1CCOCC1,0,0.26286122,14780 -63391,O=C1CCCCC1c1cccc2ccccc12,0,0.27531123,13867 -63401,Cc1cc(C)n(-c2nnc(NC(C)(C)C)nn2)n1,0,0.4728201,4849 -63407,c1ccc(Oc2cc(-n3cncn3)ncn2)cc1,0,0.25001842,15742 -63408,CCNC(=O)CC1SC(=Nc2cccc3ccccc23)N(C)C1=O,0,0.28470105,13183 -63414,O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccncc1,0,0.78317606,371 -63415,CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1,0,0.67816085,1155 -63417,Clc1ccc(-c2nnc3n2CCCCS3)cc1,0,0.21596032,18557 -63421,Cc1[nH]n(-c2ccccc2)c(=S)c1C=NCCCN=Cc1c(C)[nH]n(-c2ccccc2)c1=S,0,0.55864495,2853 -63427,COc1ccc(N2C(=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1,0,0.17021678,22714 -63438,CN1CCCC1=Nc1c2c(nc3ccccc13)N(C)CC2,0,0.56475693,2761 -63441,CCc1nc2ccccc2c(=O)n1NCCc1ccccc1,0,0.38089478,7940 -63445,O=C(N=NC(=O)c1ccco1)c1ccc2c(O)n(N3C(=O)c4ccccc4C3=O)c(O)c2c1,0,0.21861155,18333 -63454,Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1,0,0.20161942,19861 -63460,On1nnc2ccc3ccccc3c21,0,0.34627086,9540 -63469,COC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCCCC2,0,0.17239437,22512 -63484,CC(=O)N1CCc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc21,0,0.12233068,26675 -63496,O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1,0,0.33144253,10299 -63498,S=c1[nH]nc(-c2cccc(Cl)c2)n1CCN1CCCCC1,0,0.17639577,22179 -63505,c1ccc2c(c1)Nc1nccnc1S2,0,0.29928568,12200 -63509,C(CCc1nn[nH]n1)CCc1nn[nH]n1,0,0.17005458,22729 -63517,O=C(NCc1ccccc1)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,0,0.4323521,6014 -63521,COc1cc(CC(CC(=O)O)CC(C)OCc2ccccc2)cc(OC)c1,0,0.16170615,23455 -63535,O=C(c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)N1CCCCC1,0,0.34893766,9408 -63548,c1ccc(C(c2ccccn2)c2ccccn2)cc1,0,0.26602453,14557 -63561,O=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,0,0.37569582,8165 -63565,CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl,0,0.10803904,27585 -63566,CN(c1ccccc1C(=O)NC1CC2CCC1C2)S(=O)(=O)c1ccccc1,0,0.22323719,17913 -63571,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc21,0,0.156299,23965 -63576,COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1,0,0.67849,1151 -63582,O=C1/C(=C/c2cccs2)NC(=S)N1C1CC1,1,0.4297935,6082 -63598,O=C(/C=C/c1ccoc1)c1ccccc1O,0,0.8323002,180 -63603,COCCn1c(C)cc(/C=C2\NC(=S)N(C)C2=O)c1C,0,0.5013857,4064 -63606,CC(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1,0,0.48094285,4637 -63615,Cc1nc2ccc(NC(=O)N(C)c3ccccc3)cc2s1,0,0.16011372,23618 -63622,CC1(C)CC(=O)C2=C(C1)OC(c1ccc(O)cc1)C(C#N)=C2N,0,0.1583302,23772 -63627,CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1cccc2ccccc12,0,0.20295475,19727 -63628,Oc1ccc(N=Cc2cc(Br)c(N3CCOCC3)o2)cc1,0,0.48385367,4545 -63639,O=C(O)C1C2C=CC(C2)C1C(=O)NCCCc1ccccc1,0,0.120935656,26762 -63644,COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1OC(C)C(=O)O,0,0.6926392,1003 -63662,CSc1nnc(SCC2=NNC(=O)SC2)s1,0,0.20588343,19450 -63685,CCOc1ccc(-n2nc3c(=O)[nH]nc(C)c3c2C)cc1,0,0.26080918,14959 -63702,O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Br)o1,0,0.121026106,26757 -63711,Cc1ccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)o1,0,0.763229,475 -63712,COc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C(=O)O,0,0.62498206,1766 -63716,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccnc1,0,0.084318794,28679 -63718,Cc1ccc(OC(=O)c2cc(=O)c3ccccc3o2)cc1,0,0.46374437,5100 -63737,O=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1,0,0.17887919,21967 -63754,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCS(=O)(=O)C1,0,0.32701236,10543 -63758,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccccn1,0,0.26377922,14709 -63760,O=C1c2ccccc2NC2(CCCCC2)N1N=C1CCCCC1,0,0.33507523,10095 -63773,O=C(Nc1cccc(CCc2ccccn2)c1)c1cc(F)c(F)cc1Cl,0,0.36764315,8519 -63774,Cc1ccc2nsnc2c1NC(=O)CCc1ccccc1,0,0.39190745,7478 -63776,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1cccs1,0,0.38282254,7872 -63790,S=C(Nc1ccc2nsnc2c1)N1CCCCC1,0,0.2477943,15906 -63793,Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O,0,0.5052864,3978 -63794,CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S,0,0.42446697,6246 -63797,S=C(Nc1ccc2nsnc2c1)NC1CCCCC1,0,0.45235544,5452 -63802,COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.387944,7661 -63811,COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccco1,0,0.42447335,6245 -63822,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccnc1,0,0.5298101,3421 -63825,O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1,0,0.4938025,4274 -63833,O=c1ccc(OCCOc2ccccc2)nn1-c1ccccc1,0,0.39381886,7404 -63848,O=C(CCC1CCCCC1)NCc1ccccn1,0,0.21052319,19069 -63849,Cc1ccc2nc(SCc3ccccc3)c(C=O)c(=O)n2c1,0,0.6282976,1726 -63860,O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C=Nc1ccc(N2CCOCC2)cc1,0,0.24803779,15890 -63873,CC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)C2)C3(C)C)C1,0,0.20329101,19689 -63887,Cn1cccc1/C=N/N1CCN(c2ccccn2)CC1,0,0.23677835,16771 -63894,O=C1N(c2cccc3ccccc23)C(c2ccccc2)N2CCCN12,0,0.4957751,4212 -63904,N/C(Cc1cccc2ccccc12)=N\OC(=O)Cc1cccs1,0,0.35403636,9205 -63905,CC1CN(CCCCOc2ccc3ccccc3c2)CC(C)O1,0,0.29887858,12217 -63909,O=C(CN1CCCCC1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,0.16362265,23276 -63931,O=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1,0,0.18478031,21427 -63942,Nc1nc(SCC(=O)NCCN2CCOCC2)nc2sc3c(c12)CCC3,0,0.19284935,20689 -63943,O=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1,0,0.40930662,6809 -63965,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1,0,0.4565397,5317 -63967,O=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1,0,0.3052833,11822 -63985,O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1F,0,0.23993826,16506 -63992,Cc1ccc(N2NC(C)(c3cccs3)NC2=S)cc1,0,0.420804,6377 -64000,O=C(NC1CC1)c1ccc2c3c(cccc13)CC2,0,0.38231,7889 -64021,CN1CCN(NC(=S)NC2CCCCC2)CC1,0,0.4423133,5731 -64028,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOCC1,0,0.23809715,16664 -64064,CCn1c(=O)c([N+](=O)[O-])c(N2CCOCC2)c2ccccc21,0,0.4869153,4473 -64066,O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1CC1,0,0.19634122,20333 -64067,Cc1ccsc1/C=N/N=C1\C(=O)Nc2ccccc21,0,0.80678934,254 -64089,O=C(CSc1ncccn1)N1CCN(C(=O)CSc2ncccn2)CC1,0,0.15258844,24317 -64094,Cc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.28638214,13067 -64098,O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccc1,0,0.29712245,12312 -64109,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CC2CCC1C2,0,0.13342771,25892 -64123,O=C(CCSc1ccccc1)NCc1cccnc1,0,0.19026013,20927 -64126,CC(=O)Nc1nc(NC(=O)/C=C/c2ccccc2)n(-c2ccccc2)n1,0,0.46874443,4970 -64151,COC(C(=O)NC1CCCCCCC1)c1ccccc1,0,0.22241586,17980 -64171,O=C(/C=C/c1ccco1)NC1=NCCS1,0,0.69208115,1010 -64173,S=c1[nH]nc(Cc2cccc3ccccc23)o1,0,0.2618702,14871 -64179,O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1,0,0.11841566,26928 -64191,CC1CN(C(=S)NC(=O)c2ccco2)CC(C)O1,0,0.24694642,15980 -64203,O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O,0,0.24873236,15843 -64221,O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCCC1,0,0.3319712,10269 -64228,Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C,0,0.43059602,6059 -64255,O=C(NC(=S)NC1CCCCCC1)c1cncc(Br)c1,0,0.42305684,6299 -64261,O=C(NCc1ccncc1)C(=O)NCC(c1ccccc1)c1ccccc1,0,0.12921874,26184 -64267,Cc1[nH]c2ccc(-c3n[nH]c(=S)n3Cc3ccccc3)cc2c1C,0,0.49308196,4291 -64270,CC1CCCC(NC(=S)NC(=O)c2cncc(Br)c2)C1C,0,0.30760482,11680 -64291,O=C(NCCN1CCOCC1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1,0,0.12687308,26347 -64300,Cc1cc2ccccn2c1C(=S)NC(=O)c1ccccc1,0,0.4596362,5235 -64314,O=C(NC(=S)NC1CCSC1=O)c1cccs1,0,0.29687658,12323 -64348,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2ncnc2N1,0,0.27619952,13797 -64357,S=C(NCc1cccnc1)Nc1cccc2ccccc12,0,0.39037728,7540 -64364,CC1CN(C(=S)NC(=O)C2CCCCC2)CC(C)O1,0,0.2653752,14600 -64368,O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.2879791,12936 -64389,O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCc2ccccc2C1,0,0.5300612,3414 -64398,O=C(CCCC(=O)NCCc1ccccc1)NCCc1ccccc1,0,0.17284831,22470 -64400,O=C(CCc1ccccc1)Nc1nn[nH]n1,0,0.2748074,13893 -64404,O=C(NCc1cccs1)c1ccc(Br)o1,0,0.19186056,20779 -64406,O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1,0,0.21124487,18999 -64409,COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O,0,0.41797614,6482 -64452,S=C(NC1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.26145676,14910 -64476,O=C(NC(=S)NCC1CCCO1)c1cccs1,0,0.34388497,9629 -64482,CCOC(=O)N1CCN(C(=S)NC2CCCCC2)CC1,0,0.36332464,8757 -64484,O=C(NC(=S)NCCc1ccccc1)C1CCCCC1,0,0.41313463,6661 -64493,S=C(NCc1ccccn1)Nc1cccc2ccccc12,1,0.401925,7083 -64502,CC(CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1,0,0.22676626,17619 -64507,S=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.43036166,6068 -64511,CC12COC3(C(=O)NCCc4ccccc4)CC1CCC32C,0,0.33216473,10258 -64519,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCCC1,0,0.3240463,10702 -64523,O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCC1,0,0.32992467,10359 -64524,N/C(=N\OC(=O)CCCc1ccccc1)c1cccnc1,0,0.22969021,17374 -64532,CN1CN=C(N[N+](=O)[O-])N(Cc2ccco2)C1,0,0.3194212,10991 -64541,CS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O,0,0.36880732,8465 -64543,O=C(/C=C\c1ccco1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.21122287,19002 -64564,S=C(NCCc1ccccn1)NC1CCCCC1,0,0.37496468,8199 -64567,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1,0,0.43477884,5951 -64577,CC1=CSC2=NC(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)C(=N)N12,0,0.4460898,5621 -64598,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccs1,0,0.34488645,9589 -64605,S=C(NCCN1CCOCC1)Nc1cccc2ccccc12,0,0.236243,16819 -64625,O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCCCC2)cc1,0,0.36930883,8438 -64627,CC(=O)c1ccc(OCC(=O)c2ccc(-c3ccccc3)cc2)cc1,0,0.3777387,8078 -64643,O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCCCC1,0,0.3287328,10438 -64648,CC(C)=C1C2CCC1C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21,0,0.17368747,22406 -64655,O=C(Nc1ccc2c(c1)OCCO2)C1CC1c1ccccc1,0,0.33569637,10067 -64671,Cc1ccc(CNC(=O)C2CC2c2ccccc2)cc1,0,0.23790243,16682 -64679,Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)s1,0,0.55890435,2849 -64684,O=C(CCCCC(=O)NC1CCCC1)NC1CCCC1,0,0.2800834,13512 -64690,CCn1cc(CNC(=O)NC2CCCCC2)c(C)n1,0,0.1517837,24391 -64697,Cc1ccc(/C=C/C(=O)NC2CCCCCCC2)o1,1,0.37109938,8352 -64716,O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.3708323,8368 -64725,O=C(/C=C/c1ccco1)Nc1ccccc1N1CCOCC1,0,0.5689113,2685 -64772,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccncc1,0,0.5036171,4014 -64805,O=C(CCC(=O)NCCCc1ccccc1)NCCCc1ccccc1,0,0.17284831,22471 -64808,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccco1,0,0.36279774,8789 -64809,CC1CCC2C(=O)N(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)C2C1,0,0.3054562,11813 -64812,CC(C)=C1C2CCC1C1C(=O)N(c3nccs3)C(=O)C21,0,0.15742299,23858 -64817,O=C(CCCC(=O)NC1CCCC1)NC1CCCC1,0,0.2800834,13513 -64860,O=C(c1ccc(Br)o1)N(c1ccccn1)C1CCCCC1,0,0.10574045,27713 -64872,COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC,0,0.47248232,4858 -64878,CC(NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1)c1ccccc1,0,0.15876035,23732 -64881,O=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1,0,0.29997644,12159 -64911,O=S(=O)(c1ccc(NC(=S)NCCc2ccccc2)cc1)N1CCOCC1,0,0.27563137,13836 -64919,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1nccs1,0,0.10956648,27500 -64920,O=C(CCC1CCCCC1)NC1=NCCS1,0,0.4422941,5733 -64924,C=CCN1C(=O)OC2(CCCCC2)C1(C)O,0,0.2360529,16837 -64938,O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccco1,0,0.14667921,24838 -64946,CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1,0,0.32583117,10604 -64947,O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCOCC1,0,0.29178807,12637 -64954,O=C(COc1ccc2ccccc2c1)NN1C(=O)c2ccccc2C1=O,0,0.17943019,21913 -64959,N/C(Cc1cccc2ccccc12)=N\OC(=O)COc1ccccc1,0,0.351536,9307 -64965,O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCc2ccccc21,0,0.19518188,20451 -64966,O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.21528731,18621 -65010,CC1(C)C(=O)OC(C(=O)c2ccccc2)C2(CCCCC2)C1=O,0,0.17075315,22668 -65013,CC1(C)C(=O)C2(CCCCC2)C(=O)OC1C(=O)c1ccccc1,0,0.112200566,27344 -65014,O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1Cl,0,0.52098805,3617 -65042,O=C(Cc1ccccc1)NN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.09022231,28459 -65049,CC(=O)c1ccc(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)cc1,0,0.10934174,27509 -65054,O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1,0,0.19508596,20464 -65064,S=C1NC(c2cccs2)=CC(c2ccc(Br)cc2)N1,1,0.54194933,3173 -65076,S=C(NC1CCCCC1)N1CCc2ccccc2C1,0,0.4127191,6682 -65118,O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.2861754,13083 -65133,O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCC1,0,0.3075665,11683 -65145,CNC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1,0,0.24093951,16420 -65146,CC1(C)CC(=O)C/C(=N\NC(=O)Cc2ccccc2)C1,0,0.152555,24321 -65152,O=S(=O)(c1cccc(NC(=S)NCc2ccco2)c1)N1CCOCC1,0,0.2787172,13603 -65173,C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCC2)c1,0,0.38371792,7830 -65186,CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O,0,0.14338046,25105 -65192,CC1(C)CC(=O)C(C=NCCN2CCN(C(=S)NC3CCCCC3)CC2)=C(O)C1,0,0.15913591,23704 -65193,O=C(/C=C/c1cccs1)Nc1cccnc1,0,0.4815879,4615 -65230,O=C(NC1CCCCCC1)C(=O)NC1CCCC1,0,0.2980028,12272 -65231,Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=S)Nc3ccccc3)CC2)cc1,0,0.1712634,22625 -65235,N#C/C(=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)N1CCOCC1,0,0.21959504,18237 -65240,O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccnc1,0,0.52120125,3613 -65253,Cc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1,0,0.4925704,4312 -65298,CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C,0,0.076994054,28923 -65304,COc1ccc(-c2ccc(S(=O)(=O)n3nc(OC(=O)c4cccs4)cc3N)cc2)cc1,0,0.4692037,4962 -65308,Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)nn1C,0,0.19091731,20858 -65310,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccncc3)cc2N)cc1,0,0.32445842,10683 -65317,CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccccc1OC(=O)c1cccs1,0,0.079599604,28841 -65319,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCC2CC2)N1C(=O)c1ccccc1,0,0.20694278,19355 -65322,C[C@]1(C(=O)NCCc2c[nH]c3ccccc23)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.29348087,12533 -65326,CC(Cc1ccccc1)C(=O)NCc1nc2ccccc2s1,0,0.2606407,14970 -65328,COc1ccc(NC(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1,0,0.25176355,15620 -65329,O=C(O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,0,0.25013962,15732 -65330,Cc1ccc(-n2nnc(-c3cc4ccccc4n3C)n2)cc1,0,0.57165635,2644 -65342,COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2NC(=O)c2cccs2)cc1,0,0.31149045,11454 -65343,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1,0,0.29084426,12718 -65345,Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C,0,0.16285948,23352 -65351,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.108972944,27525 -65363,CS(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N,0,0.1635061,23290 -65369,COc1ccc(S(=O)(=O)n2nc(OCc3cccs3)cc2N)cc1,0,0.4001267,7159 -65372,C[C@@]1([C@@H](NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1,0,0.40486208,6982 -65373,Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1,1,0.37850133,8041 -65380,Cc1cc(CNC(=O)C(C)Cc2ccccc2)nn1C,0,0.16674514,23019 -65382,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.37937838,8009 -65397,CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.3640294,8700 -65399,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.2824206,13366 -65401,C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCc2c[nH]c3ccccc23)N1C(=O)c1ccccc1,0,0.26689976,14496 -65419,c1ccc(-c2c3ccccc3nc3[nH]c4ccccc4c23)cc1,1,0.8047949,263 -65435,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,1,0.39825764,7231 -65439,Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1,0,0.34777486,9467 -65440,O=C(CCC1CCCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.23936561,16549 -65445,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.25115964,15658 -65448,COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc1ccccc1,1,0.1306137,26094 -65458,CC(C)CC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CCN1C(=O)c1ccccc1,0,0.14009966,25374 -65459,CC(=O)N1CC=CC1(CC(C)C)C(=O)NCCN1CCOCC1,0,0.20001009,20012 -65465,O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1,0,0.10886153,27530 -65472,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1,0,0.30381432,11917 -65483,COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3,0,0.73170227,682 -65484,COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1,0,0.30102417,12087 -65487,O=C1C=C(NCCN2CCOCC2)C(=O)c2cnccc21,1,0.21306722,18827 -65490,CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1CCCC(=O)O,0,0.075609066,28967 -65499,O=C(COCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0,0.19584316,20392 -65503,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1,0,0.22029431,18174 -65510,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCc1c[nH]c2ccccc12,0,0.35011873,9361 -65517,CCOC(=O)n1cc(-c2cnc(CNC(=O)C(C)(c3ccccc3)c3ccccc3)o2)c2ccccc21,0,0.5900219,2300 -65524,O=C(NCC#CCOCc1ccccc1)c1ccccc1,0,0.18821007,21097 -65526,CC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CCN1C(=O)c1ccccc1,0,0.16887257,22822 -65531,CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1,0,0.16086659,23545 -65532,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.27711222,13732 -65548,CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2ccccc2)NC(=O)N1CCCCCC(=O)O,0,0.17063871,22676 -65551,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1,0,0.10607014,27690 -65561,O=C(NCC1CC1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1,0,0.23117723,17232 -65564,CC1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.22113639,18115 -65565,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccc(C)o1,0,0.37573808,8162 -65567,O=c1cccc2n1Cc1cc3ccccc3nc1-2,0,0.51609105,3727 -65568,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1,1,0.3440533,9620 -65571,C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.5181586,3687 -65572,COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(-c2ccccc2)cc1,0,0.121439666,26734 -65574,C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]12,1,0.23913088,16570 -65575,COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cnccn1)c1ccccc1,0,0.19228554,20735 -65579,COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.2543043,15438 -65590,CC1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.2087533,19222 -65597,CCOC(=O)C1=C(C)N(CCCC(=O)NCc2ccc3c(c2)OCO3)C(=O)NC1c1ccc(Br)cc1,0,0.11501158,27154 -65598,C[C@]1(C(=O)NCCN2CCOCC2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1,0,0.18829502,21086 -65611,CN(C(=O)Cn1nnc(-c2cccnc2)n1)C1CCCCC1,0,0.12331766,26617 -65622,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccncc1)c1cccs1,0,0.07826127,28887 -65630,O=C(CSc1nc2ccccc2n1CC(=O)N1CCCCC1)N1CCCCC1,0,0.099339396,28036 -65655,c1nc2nc3c(c(N4CCNCC4)n2n1)CCCC3,0,0.3521677,9277 -65669,Cc1nonc1NC(=O)CSc1nc(CCC2CCCC2)nc2ccccc12,0,0.2803173,13493 -65675,O=C(CSc1ncn[nH]1)N1CCCCC1,0,0.09693521,28155 -65681,O=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12,0,0.42028704,6395 -65687,CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCC1,0,0.16715229,22990 -65696,COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1,0,0.2805416,13482 -65697,Nc1nc(SCC(=O)NCC2CCCO2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.07213016,29047 -65709,O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1cccc2ccccc12,0,0.3254334,10625 -65715,Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2C(C)c2ccccc2)n1,1,0.3064829,11744 -65717,Oc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1,0,0.3618522,8834 -65722,O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)c1)c1ccco1,0,0.3577754,9013 -65724,O=c1cc(CSc2nnc(COc3cccc4ccccc34)o2)c2ccccc2[nH]1,0,0.2852458,13140 -65726,O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccccc21,0,0.13038138,26102 -65740,O=C(CSc1nnnn1C1CCCC1)NCCc1ccccc1,0,0.15222912,24346 -65763,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.3433007,9659 -65766,Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccco1,0,0.060714144,29300 -65769,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC1CCCCC1,0,0.12406144,26564 -65775,Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CC1CCCO1,0,0.27537966,13862 -65782,Nc1ccc(C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2)cc1,0,0.70918655,858 -65789,COc1cccc(-n2c(SCC(=O)N3CCCCC3)nc3c([nH]c4ccccc43)c2=O)c1,0,0.2954329,12411 -65794,CCCc1n[nH]c(=S)n1Cc1ccco1,0,0.15725972,23879 -65802,O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccc1,0,0.28413588,13227 -65805,Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.45036662,5497 -65807,O=C(OCc1ccccn1)c1ccc(COc2ccc3ccccc3c2)o1,0,0.4132175,6656 -65815,O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1,0,0.21162964,18957 -65825,COc1ccc(-c2nnc3ccc(SCc4ccccc4)nn23)cc1,0,0.29613245,12375 -65827,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NC1CCCCC1,0,0.17834763,22015 -65843,COC(=O)c1c(-c2ccccc2Cl)noc1-c1cnc(N)nc1C(F)(F)F,0,0.5251718,3525 -65847,N/N=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1,1,0.48101813,4635 -65848,CCCCCCCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1,0,0.7184212,784 -65852,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,0,0.15250455,24325 -65862,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1,0,0.13937558,25442 -65870,O=C(CN1C2CCCC1CC(NC(=O)C1CCCCC1)C2)NCc1ccc(F)cc1,0,0.14041126,25347 -65873,O=c1c2nncn2c2cc(C(F)(F)F)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl,0,0.16984111,22749 -65883,O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(CCO)CC1,0,0.06329542,29237 -65884,Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NC(C)C)CC3)cs2)cc1,0,0.18890832,21038 -65886,O=C(COc1ccc2ccccc2c1)Nc1nnc(-c2ccco2)s1,0,0.40733305,6886 -65889,c1ccc(CNc2c3c(nc4ncnn24)CCC3)cc1,0,0.35729188,9030 -65890,O=C(CC(c1ccccc1)c1ccccc1)Nc1ccncc1,0,0.21123627,19000 -65895,O=C(CSCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12,0,0.28743055,12981 -65900,C1CCc2c(nc3nnnn3c2NCC2CC2)C1,0,0.28585145,13100 -65901,O=C(N1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.21301794,18831 -65910,O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1CCOCC1,0,0.06699112,29159 -65923,O=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1,0,0.14700843,24810 -65938,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.3916866,7485 -65939,O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N/N=C/c1ccco1,0,0.16635424,23053 -65942,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCc2ccccc21,0,0.17038408,22693 -65947,O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1nccs1,0,0.077566415,28907 -65951,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2ccccc2n1,0,0.5903517,2292 -65962,Cc1ccc(CNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1,0,0.19757558,20225 -65974,NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1,0,0.3865557,7717 -65982,O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc2c1C(=O)NC2=O,0,0.38701195,7703 -65994,O=C(c1ccccc1)c1ccccc1N=Cc1c(O)[nH]c(=O)[nH]c1=O,0,0.35224882,9274 -66020,N#Cc1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2,0,0.6927993,1000 -66030,O=C(Nc1ccncc1NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1,0,0.3920544,7475 -66050,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1,0,0.4090627,6818 -66052,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1,0,0.061317854,29288 -66053,O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCC1,0,0.17487903,22315 -66054,O=C(CSc1ccc(-c2ccccn2)nn1)NC1CCCCC1,0,0.16469513,23190 -66061,CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)s1,0,0.27110845,14161 -66069,Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccco4)CC3)n2CCSc2ncccn2)n(C)c1=O,0,0.04743672,29464 -66084,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.4159467,6557 -66088,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCc2ccccc21,0,0.16578789,23102 -66094,O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cccs1,0,0.2999984,12156 -66110,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1,0,0.19929647,20067 -66127,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2)c1C,0,0.20238958,19782 -66129,COc1ccc(-c2csc(NC(=O)c3cc(=O)c4ccccc4o3)n2)cc1OC,0,0.58900297,2325 -66131,O=C(CN1C(=O)CCC1=O)Nc1cccc2c1C(=O)NC2=O,0,0.17503835,22296 -66184,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C2CC2)[C@@H]1CCCO,0,0.2525837,15540 -66198,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.35791895,9003 -66225,COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3cc4ccccc4o3)cs2)c1,0,0.5811161,2461 -66229,CC1CCc2c(sc3ncn(CC(=O)N=Nc4c(O)[nH]c5ccccc45)c(=O)c23)C1,0,0.33947945,9865 -66234,O=C1N=c2ccccc2=C1c1sc(NS(=O)(=O)Cc2ccccc2)nc1O,0,0.30862817,11615 -66240,O=C(N/N=C/c1ccc2ncccc2c1)c1cc(-c2cccs2)nc2ccccc12,0,0.812313,243 -66241,Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1,0,0.651927,1417 -66250,O=c1[nH]nc(N=Nc2c(O)[nH]c3ccc(F)cc23)c(=O)[nH]1,0,0.24731554,15947 -66265,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1sc2ccccc2c1Cl,0,0.9463501,22 -66273,Fc1cc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(Cl)c(F)c3)cc2)ccc1Cl,0,0.593702,2233 -66299,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCC2=O)cc1,0,0.2691053,14305 -66305,O=C(Cc1cccc2ccccc12)NN1C(=O)/C(=C\c2cccnc2)SC1=S,0,0.4785056,4703 -66317,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15257093,24319 -66319,COc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1,0,0.30988103,11550 -66320,COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1,0,0.57451576,2579 -66323,Cc1cc(C)c2c(c1)/C(=N\N=c1\sc3ccccc3n1C)C(=O)N2,0,0.865143,105 -66324,O=C(Cc1cccs1)Nc1ccccc1-c1nc2ccccc2[nH]1,1,0.35926345,8945 -66333,COc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1,0,0.5281979,3459 -66357,O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.15246382,24328 -66370,N#C/C(=C(/O)CSc1n[nH]c(N)n1)c1nc2ccccc2[nH]1,0,0.50632703,3953 -66373,O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl,0,0.24522208,16094 -66375,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1,0,0.5548955,2934 -66377,S=c1[nH]nc(-c2cc(-c3ccccn3)nc3ccccc23)o1,0,0.45686287,5308 -66379,CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C(=O)OCC)c1C,0,0.13506576,25760 -66384,NC(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.1958648,20387 -66396,O=C1CC[C@@H](CN(Cc2ccccc2)Cc2cn[nH]c2-c2cc3ccccc3o2)N1,0,0.44268164,5722 -66403,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)n[nH]1,0,0.15455247,24134 -66404,COc1ccc2cc(-c3[nH]ncc3CN3CCCCO3)ccc2c1,0,0.49342176,4285 -66408,OCCN(Cc1ccccc1)Cc1nc(CC2CC2)no1,0,0.16168226,23460 -66410,COc1ccc(-n2cc(CNC3CCN(C)CC3)c(-c3cccc(F)c3)n2)cc1,0,0.4715195,4892 -66411,c1ccc(Cc2noc(CN3CCC(CN4CCOCC4)CC3)n2)cc1,0,0.2751973,13876 -66417,Cc1occc1C(=O)N/N=C/c1ccccn1,0,0.64808625,1459 -66429,CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc(C)c1C,0,0.2725104,14069 -66430,Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cnc2ccccc2c1,0,0.15045011,24510 -66445,O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1,0,0.38854626,7638 -66468,COCCNC(=O)C(c1ccc(C)o1)N(CCOC)C(=O)Cn1nnc2ccccc21,0,0.1411738,25279 -66475,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3,0,0.34549385,9561 -66488,O=C1COCCOCCOCCOCC(=O)NCCN1,0,0.186943,21231 -66491,Cc1c(C(=O)NN2CCOCC2)oc2ccccc12,0,0.26992622,14248 -66495,Cc1nc(NC(=O)C2CC2)sc1C(=O)NC1CCCCC1,0,0.21251203,18883 -66500,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.223856,17851 -66502,OCCC1CN(Cc2cccn2-c2nccs2)CCN1CCc1ccccc1,0,0.27895826,13583 -66504,Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(Cc2ccccc2)C(CCO)C1,0,0.20434055,19602 -66508,Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc3ccccc23)C1,0,0.34639376,9531 -66511,CC(C)C(OC(=O)CCC(=O)Nc1nccs1)C(=O)NC1CCCCC1,0,0.12436249,26537 -66519,CC1(C)CC(N(Cc2ccccc2)C(=O)Cc2ccccc2)CCO1,0,0.25474253,15401 -66527,O=C(O)c1cccc2c1C(=O)N(CC1CCCO1)C2,0,0.08545575,28634 -66529,O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1,0,0.232618,17122 -66530,Cn1cc(CN2CCC(N3CCNC(=O)CC3)CC2)c(-c2ccccc2F)n1,0,0.3586141,8971 -66531,CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1,0,0.19142139,20830 -66532,C[C@@H]1CN(C2CCN(Cc3nc(CC4CC4)no3)CC2)C[C@H](C)O1,0,0.095777325,28218 -66548,C=CCN1N=C(c2ccc(NC(=O)c3ccccc3)cc2)CSC1=O,0,0.3718971,8322 -66566,CC(Cc1ccccn1)NC(=O)CCc1nnc(C2CCCCC2)o1,0,0.11973825,26839 -66568,COc1ccc(-n2cc(CNC3CCC(O)CC3)c(-c3cccc(F)c3)n2)cc1,0,0.48335913,4561 -66573,COc1ccc2cc(-c3[nH]ncc3CNCCn3nc(C)cc3C)ccc2c1,0,0.6133493,1949 -66574,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCCC2CCCC2)o1,0,0.09206133,28381 -66579,Cc1cccc(N2CCC(NCc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1,0,0.40143207,7100 -66581,O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCC1,0,0.11832459,26937 -66582,Cc1cc(-c2nnc(CCC(=O)N3CCN(Cc4cccc(F)c4)CC3)o2)c(C)o1,0,0.19901358,20100 -66585,Cc1nn(C)cc1CN(C)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12,0,0.40496856,6972 -66586,COC(=O)c1ccc(-c2noc(CN(Cc3ccncc3)CC3CCCO3)n2)cc1,0,0.06852023,29130 -66592,Cn1ccnc1SCCNC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.074702695,28987 -66593,Clc1ccccc1Cc1noc(CN2CCN3CCCC3C2)n1,0,0.27122584,14150 -66594,CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2CC(C)C)[nH]n1,0,0.41683155,6529 -66595,Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(Cc2nccn2C)C(C)C)o1,0,0.4265185,6174 -66597,O=C(C1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1)N1CCOCC1,0,0.053378396,29405 -66599,CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)C1CCOCC1,0,0.34923944,9395 -66606,OCCN(Cc1nc(-c2ccc3c(c2)OCO3)no1)Cc1cccs1,0,0.14361466,25084 -66608,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(C(C)C)cs2)CC1,0,0.23208052,17168 -66609,O=C(CCC1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2ccccn2)CC1,0,0.14809369,24713 -66613,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)CC1,0,0.12623036,26390 -66614,CSc1ccc(C(=O)C2CCCN(Cc3cccnc3)C2)cc1,0,0.25129527,15655 -66617,Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,0,0.20474459,19571 -66621,COc1ccc(OC2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1,0,0.095927805,28209 -66623,O=C1CCCN1CCC1CCCCN1Cc1nc(-c2cnccn2)no1,0,0.088721104,28518 -66625,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1C1CCCC1,0,0.2335356,17045 -66632,Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cc(F)ccc2F)cs1,0,0.25464684,15411 -66636,CC(=O)c1ccc(-c2nnc(CCC(=O)N(C)Cc3cccc4cnccc34)o2)s1,0,0.27408376,13947 -66638,O=C(CCC1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)N1CCN(c2ccccn2)CC1,0,0.21139917,18985 -66642,CCOC(=O)C1(CC2CC2)CCN(C(=O)c2ocnc2C)CC1,0,0.17284136,22473 -66644,CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)NCc2ccccc2)CC1,0,0.14932358,24613 -66646,CCOC(=O)C1(CCOC)CCN(Cc2cnc(-c3cccc(C)c3)nc2)CC1,0,0.32821184,10476 -66651,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,0,0.23651494,16798 -66655,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1,0,0.10228196,27899 -66659,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CCc2cnccn2)CC1,0,0.14865993,24664 -66660,COC(=O)CC1C(=O)NCCN1Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1,0,0.3057548,11794 -66661,Cc1ccc(-c2nc(CN(C)Cc3ccc4nccnc4c3)c(C)o2)s1,0,0.3462283,9542 -66671,Cc1cccc(OCC2CCCN(Cc3nc(C4CC4)no3)C2)c1,0,0.18020672,21833 -66674,OCCC1CN(Cc2cnc(N3CCOCC3)s2)CCN1C1CCCC1,0,0.15005484,24545 -66681,O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,0,0.2869473,13017 -66685,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CCCCC1,0,0.32298627,10782 -66689,O=C(NC1CCCCC1)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.17486024,22318 -66711,COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1,0,0.5042355,3999 -66716,O=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.116098024,27078 -66733,O=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12,0,0.5751879,2566 -66738,CC1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)CC(C)O1,0,0.31238917,11396 -66740,Oc1ccc2ccccc2c1CN1CCOCC1,0,0.36012426,8884 -66761,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)NCc1ccco1,0,0.11249689,27324 -66767,S=C(NCc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.24308938,16270 -66779,O=C(N/N=C/c1cccn1-c1ccccc1)c1ccncc1,0,0.5173013,3702 -66800,CN(Cc1ccccc1)C(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0,0.22376622,17863 -66802,c1ccc(-c2noc(CC3CCCCC3)n2)cc1,0,0.16527714,23150 -66809,COc1ccc(-n2nc([N+](=O)[O-])c(=NCCC3=CCCCC3)n2O)cc1,0,0.31579423,11203 -66812,O=C(CSc1nnnn1C1CCCCC1)NNC(=O)c1ccco1,0,0.14506334,24967 -66838,C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccc(-c2ccccc2)cc1,0,0.26451162,14651 -66840,Cn1cccc1/C=N/n1c(-c2ccco2)n[nH]c1=S,0,0.26532993,14604 -66865,COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)ncn1,0,0.40142885,7101 -66871,CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)C1CCCCC1,0,0.1872242,21198 -66875,CCOc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C)o3)no2)C1,0,0.28121302,13439 -66876,Cc1ccc(C(C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)C2COc3ccccc3O2)o1,0,0.2580076,15171 -66879,Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1,0,0.37536073,8182 -66884,O=C(NN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(NC(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1,0,0.1952719,20442 -66892,CC(C)C(OC(=O)CCCC(=O)Nc1nccs1)C(=O)NC1CCCCC1,0,0.14934063,24611 -66895,O=C(NCc1ccccn1)c1ccc(-c2ccccc2)cc1,0,0.3517451,9297 -66943,Cc1n[nH]c(=S)n1/N=C/c1cccc(OCc2ccccc2)c1,0,0.06038053,29307 -66948,NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1,0,0.06772509,29140 -66952,O=C1N=c2ccccc2=C1c1sc(NS(=O)(=O)c2ccccc2)nc1O,0,0.3946709,7372 -66969,CC(C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O,0,0.05264866,29419 -66984,Cc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1,0,0.1801757,21837 -66987,COc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1,0,0.28589278,13095 -66989,CC(=O)NC1(c2ccccc2)CCN(CC(=O)N2CCC(C)CC2)CC1,0,0.15555774,24034 -67002,O=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1,0,0.21314974,18815 -67014,O/N=C(/CCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.31153947,11452 -67028,CC(C)CN1CCNC(=O)C1CC(=O)NCc1cnn(-c2cccc(F)c2)c1,0,0.1095602,27502 -67034,CS(=O)(=O)N(CC(=O)N/N=C/c1ccccn1)c1ccc(Oc2ccccc2)cc1,0,0.52495295,3529 -67038,CC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1,0,0.1176951,26969 -67057,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)c1,0,0.10145455,27933 -67077,COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccn2)c1,0,0.42576942,6202 -67078,O=C(NCC1OCCc2ccccc21)C1COc2ccccc2O1,0,0.29486018,12447 -67091,CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.10883526,27532 -67092,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCCC1,0,0.14151,25241 -67094,Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n2ncnc2n1,0,0.3591552,8949 -67095,O=C(O)c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1N1CCOCC1,0,0.048676502,29453 -67098,CC(C)N1CCC(N2CCN(Cc3ccc4nsnc4c3)CC2CCO)CC1,0,0.27144736,14128 -67104,O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.10418059,27793 -67110,O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1,0,0.10393187,27806 -67113,O=C(NC(n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl)C12CC3CC(CC(C3)C1)C2,0,0.2581424,15158 -67121,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.12641633,26374 -67124,CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3,0,0.5388098,3248 -67125,O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1,0,0.32989144,10362 -67129,COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1,0,0.14109711,25286 -67141,Cn1ncc([N+](=O)[O-])c1C(=O)n1nnc2ccccc21,0,0.39165553,7487 -67142,Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccccc1,0,0.57783026,2523 -67144,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)cc1,0,0.22470726,17782 -67151,CC(=O)c1c(NC(=O)c2ccccc2)[nH]c(-c2ccccc2)nc1=S,0,0.48635542,4490 -67152,O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1nccs1,0,0.4791659,4678 -67153,CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1,0,0.061182912,29292 -67157,O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1)c1ccccn1,0,0.68752253,1062 -67171,CC1=CC(=O)C(C(C)C)=CC1=NC(=O)c1ccc(C)cc1,0,0.5053371,3976 -67172,COc1cc2c(cc1OC)C(C(=O)N(C)Cc1ccccc1)C(c1cccnc1)N(C)C2=O,0,0.19572444,20400 -67176,O=P(COCCCCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.30342507,11935 -67186,CCC/C(O)=C1\C(=O)CCCC1=NCCc1ccc(OCC)c(OCC)c1,0,0.4182183,6470 -67187,Cc1nc(N(C)C)c2sc(=S)n(Cc3ccccc3)c2n1,0,0.44895402,5536 -67192,O=C(C1CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.2835229,13279 -67196,N#C/C(=N\Nc1ccccc1F)c1nc(-c2ccccc2)cs1,0,0.5540329,2953 -67212,Cc1c(N(C(=O)CNC(=O)c2ccccc2)C2(C(=O)NC3CCCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.12398082,26570 -67213,O=C(NCc1ccco1)c1nc(-c2ccc(F)cc2)no1,0,0.12451607,26522 -67214,COc1ccc(N2C(=O)CCC(C(=O)N(C)CCc3ccccn3)C2c2ccc(OC)c(OC)c2)cc1,0,0.09045876,28450 -67216,Cc1ccc(-c2cccc(CN3CCN(C4CCN(C(C)C)CC4)C(CCO)C3)c2)o1,0,0.3475251,9477 -67219,N#C/C(=C(/O)CSc1ncn[nH]1)c1nc2ccccc2[nH]1,0,0.30674285,11735 -67229,Cc1nc(C(C)N(C)Cc2nc(-c3ccc4c(c3)OCO4)no2)c(C)s1,1,0.15679397,23925 -67235,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.061934624,29271 -67240,O=C(NNC(=S)Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.1545423,24136 -67254,COc1ccccc1C/C(N)=N/OC(=O)/C=C/c1ccccc1,0,0.5966856,2191 -67257,O=C(CN(CCc1ccccc1)C(=O)c1csnn1)NC1CCCC1,0,0.18006457,21854 -67263,CCOc1ccc(N2C(=O)CC(NCCc3c[nH]c4ccccc34)C2=O)cc1,1,0.46691033,5018 -67265,CC(=O)Nc1ccc(N=C(C2=C(O)c3ccccc3C2=O)c2ccccc2)cc1,0,0.73488164,659 -67266,O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.72424424,737 -67273,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.29117897,12695 -67292,O=C(Nc1ccccc1NC(=O)c1csnn1)c1csnn1,0,0.3455717,9559 -67303,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccncc1,0,0.17739487,22087 -67307,C=CCN1C(=O)/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c(OC)c2)SC1=S,0,0.3877801,7672 -67311,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)C1CCCO1,0,0.2128026,18845 -67314,O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2,0,0.45302355,5425 -67316,COc1ccc(CCN=C2SCC(=O)N2Cc2ccccc2)cc1OC,0,0.5202901,3643 -67320,Cn1nccc1C(=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1,0,0.5206492,3632 -67330,COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21,0,0.31412545,11300 -67331,COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.20778917,19296 -67333,Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O,0,0.28899986,12861 -67371,O=C1C2CC=CCC2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.118819945,26904 -67378,OCCC1CN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccc(F)cc1,0,0.17461082,22332 -67382,COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3CCCCCCC3)o2)c1,0,0.15223981,24340 -67384,Cc1ccc(-c2nc(CN(CC3CCC3)CC3CCCO3)c(C)o2)s1,0,0.17579249,22235 -67389,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)NC(C)(C)C)n2C)n(C)c1=O,0,0.088680424,28522 -67392,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NNC(=O)Cc1ccccc1,0,0.20550498,19497 -67396,CC(CCn1cccn1)NC(=O)CCc1nnc(C2CCCCC2)o1,0,0.17143543,22608 -67397,COc1ccccc1CCc1nnc(CCC(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)o1,0,0.0883953,28529 -67398,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C(C)n2cncn2)CC1,0,0.14861117,24672 -67402,Fc1ccc(CN2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1,0,0.18819313,21098 -67403,O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1,0,0.19227505,20736 -67405,Cc1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)nn1C,0,0.124546684,26516 -67407,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)CC1,0,0.15805556,23791 -67410,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCCCC1=O,0,0.07844305,28879 -67411,COc1ccc(-c2[nH]ncc2CN2CCCOc3c(cccc3OC)C2)c(OC)c1,0,0.6359777,1619 -67413,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCCC3)o2)c1,0,0.11934621,26870 -67414,Cc1ccc(-c2nc(CN(C)C3CCOC3)c(C)o2)s1,0,0.22982022,17362 -67418,Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1,0,0.21366519,18762 -67427,O=C(NCc1ccncc1)NC12CC3CC(CC(C3)C1)C2,0,0.18149723,21715 -67436,COCCn1c(Cc2cccn2C)nnc1SCC(=O)NCc1ccc2c(c1)OCO2,0,0.084673755,28668 -67440,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N3CCOCC3)s2)C1,0,0.17168744,22578 -67445,CCc1[nH]nc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C,0,0.15120986,24434 -67446,CC(COc1ccccc1)N1CCC(CO)(CCc2ccccc2)CC1,0,0.3043211,11882 -67447,Cc1ccc(-c2nnc(CCC(=O)N(C)Cc3nccs3)o2)s1,0,0.15305902,24276 -67457,COc1ccc(Cc2noc(CN3CCNC(=O)CC3)n2)cc1OC,0,0.079703756,28836 -67471,O=C(c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1,0,0.4859047,4499 -67484,O=c1[nH]c2cccnc2c2ccsc12,0,0.5446607,3116 -67486,CC1=C(C(=O)Nc2ccccc2)C(c2cc(CN3CCOCC3)cs2)C2=C(CCCC2=O)N1,0,0.5026532,4036 -67489,O=C1OCc2cc(-n3cccc3)ccc21,0,0.25628704,15302 -67491,Cc1nn(CCCC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-],0,0.2032616,19693 -67494,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2ccccc21,0,0.09410235,28296 -67496,COc1ccc2cc(-c3[nH]ncc3CNCC3CCCO3)ccc2c1,0,0.47389624,4828 -67507,O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Nc1cccc2ccccc12,0,0.3383954,9917 -67532,N/C(=N\c1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1)Nc1ccc(F)cc1,0,0.48406053,4536 -67537,CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccco2)c1C#N,0,0.55540603,2922 -67539,Cc1nnc(NC(=O)CCSCCC(=O)Nc2nnc(C)s2)s1,0,0.19202888,20762 -67543,CN=C1SC(C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1,0,0.21456642,18680 -67548,CCOC(=O)Cn1nc(C)cc1NC(=O)c1ccncc1,0,0.16332254,23305 -67550,COc1cc2c(C(=O)N3CCN(C)CC3)c(CSc3ccccc3)n(C)c2cc1Br,0,0.42912617,6097 -67551,Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C,0,0.6013723,2124 -67552,C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1,0,0.07451538,28997 -67557,Cc1nonc1OCCNCc1c(C(=O)N(C)C)nc2ccc(Cl)cn12,0,0.3279991,10488 -67577,Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12,0,0.41411126,6620 -67583,O=C(c1nc2ccccn2c1CN1CCCC(c2nc3ccccc3o2)C1)N1CCCC1,0,0.5257465,3510 -67587,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)NC2CCCCC2)C1,0,0.10011554,27995 -67589,CN(Cc1ccc(OCC(O)CN2CCCCC2)cc1)Cc1ccnc2ccccc12,0,0.3583037,8988 -67593,CC(Cc1ccsc1)NC(=O)CCc1nnc(COc2ccccc2)o1,0,0.12702201,26335 -67595,CC(C)CN1CCC(CNC(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)CC1,0,0.16502848,23171 -67596,O=C(NC1CC1)C1CCN(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.07138965,29067 -67598,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)NC(=S)N2)CC1,0,0.21432796,18707 -67606,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.10753208,27610 -67608,Cn1cc(CCNC(=O)CCc2nnc(CCCCc3ccccc3)o2)cn1,0,0.08286522,28729 -67626,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCn2nccc2C)C1,0,0.14391643,25062 -67627,O=C(c1cc2ccccc2o1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.22091734,18129 -67638,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3scc4c3CCCC4)CC2)CC1,0,0.08365319,28703 -67652,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1,0,0.1771079,22109 -67656,Cc1cnccc1CN(C)Cc1cn(C)nc1-c1cccc(Cl)c1,0,0.46068603,5202 -67657,CCN(CC1CCCO1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1,0,0.12269994,26654 -67659,CC(C)(C)c1ccc(C(=O)C2CCCN(C3CCC3)C2)cc1,0,0.37390625,8241 -67660,CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccnc2C)CC1,0,0.16078614,23554 -67665,c1ccc(-c2ccc(-c3[nH]ncc3CN3CCC(N4CCSCC4)CC3)cc2)cc1,0,0.49551424,4218 -67666,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCN2CCCCC2=O)CC1,0,0.10647628,27666 -67668,O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.2675646,14432 -67677,COC(=O)c1ccc(CN2C(=O)C3CCCCC3C2=O)o1,0,0.1714184,22610 -67685,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12,0,0.3148269,11260 -67686,Cc1c(N(C(=O)c2cnccn2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.18307275,21578 -67687,Cc1c(N(C(=O)Cc2cccs2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.18095393,21762 -67688,Cc1c(N(C(=O)CNC(=O)c2ccccc2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.12398082,26571 -67690,CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.15253368,24324 -67693,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1,0,0.16211152,23416 -67694,CCC(C)(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.21056208,19067 -67732,O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F,0,0.13148278,26032 -67734,COC(c1ccccc1)c1nnc(CCC(=O)N2CCCCCCC2)o1,0,0.055316698,29379 -67737,CCOC(=O)C1(CCOC)CCN(Cc2nc(C(C)C)cs2)CC1,0,0.27990663,13530 -67749,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC1CCS(=O)(=O)C1,0,0.1642637,23229 -67753,COc1ccc(-c2nc(SC(CC(=O)NCCN3CCOCC3)c3cccs3)n[nH]2)cc1,0,0.20697069,19353 -67756,O=C(C1CCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.277318,13716 -67778,O=C(c1nc2ccc(Cl)cn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1,0,0.24948056,15789 -67782,CCOC(=O)C1(Cc2ccccc2)CCCN(CCCn2cccn2)C1,0,0.25356558,15488 -67784,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3nonc3c2)CC1,0,0.35776642,9014 -67785,CSc1ccc(C(=O)C2CCCN(C(=O)c3cccc(N4CCOCC4)c3)C2)cc1,0,0.30743545,11693 -67789,CN(CCn1ccnc1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,0,0.08679726,28587 -67792,CCOC(=O)C1(Cc2ccccc2)CCN(C2Cc3ccccc3C2)CC1,0,0.29915482,12208 -67801,CC(=O)Nc1nc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc(N(C)C)n1,0,0.3255244,10616 -67802,CC(=O)C1=C(O)CC(C)(C)CC1=NCCc1nc2ccccc2[nH]1,0,0.28976887,12786 -67817,Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccnc4)c3C)C2=O)c1,0,0.2852655,13139 -67821,CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)N2C(=O)CCSC2=N1,0,0.16845012,22860 -67831,O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccccn1,0,0.4538456,5403 -67848,CC1(O)N(CCC(=O)Nc2cccc(F)c2)C(=O)OC12CCCCC2,0,0.19483663,20492 -67858,O=C(c1n[nH]c(=O)c2ccccc12)N1CCC2(CC1)OCCO2,0,0.19923994,20071 -67861,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCCCN1CCOCC1,0,0.315553,11214 -67872,CC(C)/C=C1\CC/C(=C\c2cccnc2)C1=O,0,0.41831207,6461 -67902,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O,0,0.27413645,13941 -67915,O=C1/C(=C/c2ccco2)CCC1C1CCCC1,0,0.44240245,5729 -67917,Cn1cccc1/C=C1\Cc2ccccc2C1=O,0,0.53643775,3288 -67940,CCCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O,0,0.1906769,20884 -67978,COc1cccc(C2(O)CCN(CC(=O)NCC3CC3)CC2)c1,0,0.26287544,14779 -67980,O=C1NCCN1c1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)cc1,0,0.21241315,18891 -67986,O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1,0,0.49365836,4276 -67988,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2ccc3nonc3c2)C1,0,0.32694215,10546 -67993,O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.27347034,13996 -67994,C=CCOc1cccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)c1,0,0.3111509,11470 -68000,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)c3ccccc3)C2)cc1,0,0.22792168,17521 -68005,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NC(C2CC2)C2CC2)CC1,0,0.166708,23022 -68009,C[C@@H]1CN(C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)C[C@H](C)O1,0,0.19685459,20289 -68010,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.085461125,28632 -68012,O=C(CCC1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1,0,0.060265664,29310 -68014,CN(Cc1ccsc1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.16708043,22999 -68017,Cc1ccsc1CN(C)Cc1nc(C2CC2)no1,0,0.20404673,19628 -68024,CC(=O)c1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cs1,0,0.19602837,20371 -68027,O=C(CCCc1ccccc1)NCCC1=CCCCC1,0,0.12109398,26752 -68032,COc1ccc(C(=O)C2CCCN(Cc3ccsc3)C2)cc1OC,0,0.21141033,18982 -68033,CCN1CC(CN(C)Cc2nc(COc3ccccc3)no2)CC1=O,0,0.1712136,22632 -68046,C/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)[nH]n1,0,0.23586732,16851 -68048,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1,0,0.14551675,24935 -68051,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1COCCO1,0,0.08329105,28711 -68064,O=C(/C=C/c1ccccc1)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.125132,26470 -68065,COc1cccc(C(C)N(C)Cc2nc(-c3ccoc3)oc2C)c1,0,0.24802214,15894 -68074,S=C(NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)NC1CCCCC1,0,0.37586054,8156 -68081,O=S(=O)(/C=C/c1ccccc1)NC1CCCCCC1,0,0.3621801,8817 -68085,CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)cn1,0,0.3026976,11980 -68087,Cc1ccc(CN2CCN(Cc3cc(=O)c4ccccc4[nH]3)CC2CCO)o1,0,0.37921703,8017 -68102,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC(C)O1,0,0.40516078,6963 -68104,Cc1cc(NC(=O)/C=C/C(=O)N(CC(=O)NC2CCCC2)c2cccc3ccccc23)no1,0,0.32240862,10807 -68110,FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C1CC1,0,0.1612722,23501 -68111,Cc1c(NC(=O)CN2CCCC(C)C2)ccc2nsnc12,0,0.22957344,17383 -68113,Fc1ccccc1Cc1noc(CN2CCC(OCc3cccnc3)CC2)n1,0,0.16995496,22741 -68116,Cc1cc(C)n2nc(C(=O)N3CCCC(CNS(=O)(=O)c4cccs4)C3)cc2n1,0,0.32977712,10372 -68118,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2C(=O)CSC2=O)CC1,0,0.102886595,27865 -68124,O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCC1CCCO1,0,0.13917746,25458 -68126,O=C(CCc1ccccc1)NN1C(=O)C2C3C=CC(O3)C2C1=O,0,0.12168756,26713 -68133,O=C(NN=C1CCCCCCCCCCC1)c1cccnc1,0,0.32975954,10375 -68142,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1ccc(Cl)cc1,0,0.1503875,24518 -68147,COc1ccc(N2C(=O)CC(NNc3ncc(Cl)cc3Cl)C2=O)cc1,0,0.36972952,8416 -68150,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2occc2C)CC1,1,0.20720053,19337 -68151,CCOC(=O)C1(CCOC)CCN(Cc2ccccc2-c2ccco2)CC1,0,0.23885591,16596 -68156,O=C(CCOc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,0,0.20916463,19192 -68157,O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCC1CCCO1)OCO3,0,0.26786768,14406 -68160,O=c1c2cc3c(=O)n(-c4ccccc4O)c(=O)c3cc2c(=O)n1-c1ccccc1O,0,0.57144415,2648 -68168,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3ccc(C)s3)o2)c1,0,0.26993492,14246 -68169,COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12,0,0.10591905,27701 -68175,Cc1cnccc1CN(C)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.081917815,28758 -68176,O=C(c1cn[nH]c1)N1CCc2c([nH]c3ccccc23)C1c1c(F)cccc1Cl,0,0.2627744,14789 -68181,Cn1cc(CN2CCCC(CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21,0,0.4003518,7146 -68182,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3cccnc3)CC2)c(F)c1,0,0.3940714,7395 -68184,COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(C2CCCCC2)o1,0,0.08746455,28555 -68186,Cc1cnccc1CNC(=O)CC1C(=O)NCCN1CC(C)(C)C,0,0.100181825,27991 -68194,O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cc(Cl)cc(Cl)c1,0,0.1867079,21254 -68203,Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1NC(=O)c1ccco1,0,0.27551827,13849 -68225,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2C(=O)CSC2=O)CC1,0,0.099913836,28007 -68227,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2nc(-c3ccccc3)n[nH]2)n1,0,0.29819545,12263 -68230,COc1ccc(Cn2nnnc2C(c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1,0,0.26905984,14308 -68231,Cc1ccc(-c2nnc(CCC(=O)NCC3C4CC5CC(C4)CC3C5)o2)s1,0,0.17360145,22417 -68235,Cc1cc(-c2nnc(CCC(=O)NC(c3ccccc3)c3ccccc3)o2)no1,0,0.13477655,25783 -68239,CCOC(=O)C1(CCOC)CCN(Cc2ccncc2)CC1,0,0.21980281,18216 -68244,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)no1,1,0.24787727,15899 -68251,O=C(CCC1CCCN(C(=O)C2=CCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.119968906,26820 -68260,CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CS(=O)(=O)C2,0,0.36013073,8883 -68262,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCc2sccc2C1,0,0.38030425,7966 -68266,CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C,0,0.40449703,6997 -68273,Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(Cl)cc1Cl,0,0.2563492,15298 -68275,Cc1ccc(-c2ccccc2[C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)o1,0,0.4716477,4889 -68277,COCCCNc1nc2nonc2nc1N1CCC(C(C)N2CCOCC2)CC1,0,0.17505674,22294 -68278,CN(c1nc2nonc2nc1NC1CC1)C1CCOC1,0,0.22583708,17692 -68280,CSc1ccc(C(=O)C2CCCN(C(=O)c3nn(C)c(=O)c4ccccc34)C2)cc1,0,0.39464808,7376 -68288,CCOC(=O)C1(CCOC)CCN(Cc2ccc(C3CCCCO3)s2)CC1,0,0.27500173,13883 -68290,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)s1,0,0.37049112,8381 -68309,CN(Cc1ccncn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.1050085,27752 -68311,CSc1ccc(C(=O)C2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1,0,0.3037413,11921 -68312,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1c[nH]c2ccccc12,0,0.5189895,3670 -68314,O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.22571501,17701 -68326,O=C(N/N=C/c1cccnc1)C1CC1(c1ccccc1)c1ccccc1,0,0.22736032,17569 -68330,O=C(Cc1ccc(Br)c2ccccc12)N/N=C/c1ccccn1,0,0.66730744,1261 -68339,Cc1c(NC(=O)c2cc3c(s2)CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.44605374,5622 -68346,CN1CCN(C(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)CC1,0,0.09258702,28357 -68352,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,0,0.11738139,26991 -68355,O=C(Nc1ccccc1C(=O)N1CCCCC1)NC1CCCCC1,0,0.21904914,18295 -68367,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.18800521,21121 -68369,Cc1cc(NC(=O)Cc2ccccc2)c2ccccc2n1,0,0.4086858,6827 -68371,O=C(c1cccnc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1,0,0.36665392,8568 -68372,C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1cnccn1,0,0.2164139,18510 -68373,COc1ccc(OC)c(C2=C/C(=C/c3ccccn3)C(=O)O2)c1,0,0.66383386,1293 -68400,Cc1cc(C)c2c(NC(=S)Nc3ccccc3)n[nH]c2n1,0,0.48139024,4621 -68408,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OCC2CCCN3CCCCC23)cc1OC,0,0.20576394,19466 -68409,Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)CCC2=O)cc1,0,0.23437098,16982 -68410,Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1,0,0.31292266,11366 -68422,O=C1CCc2ccc(NC(=O)C3CC3)cc2N1,0,0.248452,15860 -68440,Cc1ccc(/C=N/OC(=O)c2nn(C)cc2Cl)cc1,0,0.5792833,2496 -68459,O=C(NCC1([N+](=O)[O-])CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1)c1ccccc1,0,0.16909398,22810 -68471,S=C(NCC1CCCO1)NC12CC3CC(CC(C3)C1)C2,0,0.43658486,5890 -68487,CCOC(=O)C1(CC2CCCCO2)CCN(S(=O)(=O)c2ccsc2)CC1,0,0.17028335,22706 -68488,CCn1cc(CN2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)cn1,0,0.25415486,15452 -68490,COc1ccc(C(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(C)c1,0,0.20487347,19553 -68501,Cn1c(O)c(C(=NCCc2c[nH]c3ccccc23)c2ccccc2)c(=O)n(C)c1=O,0,0.16304757,23330 -68529,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)[nH]c(=O)n2)n1,0,0.26636553,14534 -68535,O=C(CCC(=O)NC1CCCCC1)N/N=C/c1ccncc1,0,0.18529446,21384 -68538,CC(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O,0,0.12068539,26780 -68544,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CC1,0,0.2031256,19707 -68545,O=C(NCc1ccco1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,0,0.17605652,22206 -68546,O=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.17335206,22434 -68555,CCOc1ccccc1/C=N\Nc1cnn(Cc2ccccc2)c(=O)c1Cl,0,0.75434095,541 -68565,CC(NC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CC1,0,0.067405134,29148 -68566,O=C(c1ccc2ccccc2c1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.25033912,15716 -68577,O=C(CSc1cccc2cccnc12)N/N=C/c1ccncc1,1,0.5243299,3547 -68580,O=C(CSc1nc2ccccc2o1)NC1CCCC1,0,0.23081669,17264 -68581,c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1,1,0.63024455,1701 -68592,O=C(NNC1OC(CO)C(O)C(O)C1O)c1cccc(Br)c1,0,0.34433302,9611 -68594,Cc1nc2ccc(NC(=S)NC3CCCCC3)cc2nc1C,0,0.44029173,5795 -68632,CC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(C)=O)cc3)C(C)C2)cc1,0,0.2834755,13284 -68638,COc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1OC,0,0.12628724,26385 -68640,O=C1C=C(NNC(=O)c2cccnc2)CC(c2ccco2)C1,0,0.29333606,12542 -68652,C/C(CCc1ccco1)=N\NC(=O)CNc1c(Br)cc(Br)cc1Br,0,0.41503584,6584 -68653,O=C(CNc1cccc2ccccc12)N/N=C/C=C/c1ccco1,0,0.75156504,551 -68661,Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(CO)(CCc2ccccc2)CC1,0,0.23605303,16836 -68662,CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.36602908,8602 -68663,Cc1nc(CC(C)C)cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n1,0,0.24986322,15753 -68664,O=C(c1nc2ccccn2c1CN1CCN(c2ccccc2O)CC1)N1CCCC1,0,0.27793974,13656 -68690,COc1ccc(N2C(=O)CCC(C(=O)NCCCN3CCC(C)CC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.097369336,28138 -68695,Cc1ccc(NC(=O)c2ccn(C(=O)Nc3ccccc3)n2)c(C)c1,0,0.24362367,16222 -68699,O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NCc1ccco1,0,0.56177205,2810 -68707,COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.20242316,19778 -68719,O=C(CN1C(=O)CCC1=O)Nc1cccc(NC(=O)CN2C(=O)CCC2=O)c1,0,0.14630237,24865 -68722,CCc1cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n(C)n1,0,0.25114977,15660 -68723,CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1,0,0.17904224,21954 -68727,COc1ccc(-n2cc(CN(C)Cc3n[nH]c(=O)[nH]3)c(-c3cccc(F)c3)n2)cc1,0,0.38577646,7742 -68732,S=C1NCN(Cc2ccccc2)CN1C1CCCCC1,0,0.23868676,16611 -68736,O=C(Nc1ccccc1)OCCCc1ccccc1,0,0.3176381,11105 -68738,COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NC4CCCCC4)ccc3c2=O)c(OC)c1,0,0.33197933,10268 -68740,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1CCCO1,0,0.05714089,29358 -68743,CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3,0,0.16455676,23202 -68748,CC1=C(C(=O)Nc2ccccn2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1,0,0.21209945,18922 -68751,O=[N+]([O-])C1=CC=C2C(=NC3(CCCCC3)N2O)C1=NCCc1ccccc1,0,0.24350122,16234 -68756,COc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1OC,0,0.25385883,15463 -68764,S=c1[nH]c(-c2ccc(Br)cc2)cn1CCc1ccccc1,0,0.35389248,9213 -68787,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1,0,0.12517367,26466 -68788,Cc1c(N(C(=O)c2ccccn2)C2(C(=O)NC3CCCC3)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.1737738,22399 -68789,O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.21815297,18370 -68794,COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.13549739,25714 -68797,O=C(NC1CCCCCC1)c1ccc[nH]c1=S,0,0.2992633,12202 -68810,CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(F)cc1,0,0.09972214,28017 -68820,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c21,0,0.19223939,20741 -68823,O=C1/C(=C/c2cccnc2)CC/C1=C\c1cccnc1,0,0.6758362,1177 -68824,Cn1cccc1/C=C1\CCc2ccccc2C1=O,0,0.58472806,2384 -68827,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)cc3C3CC3)C2SC1,0,0.06776453,29139 -68840,Cc1[nH]nc(SCC(=O)NC2CCCCC2)c1[N+](=O)[O-],0,0.24332929,16247 -68845,Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCCO4)n12,0,0.48638904,4487 -68847,O=C(NCCCN1CCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.16048023,23581 -68856,O=C(c1ccncc1)c1ccc(NC(=O)c2cccs2)cc1,0,0.3185964,11054 -68859,CN(CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1)Cc1ccccc1,1,0.61421853,1938 -68867,C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccco1,0,0.25570402,15338 -68868,CCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1,0,0.3567755,9056 -68869,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)C2SC1,0,0.076232664,28947 -68873,O=C(NC1CCCCC1)c1cc(C2CC2)on1,0,0.25917375,15071 -68875,CC1(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)OCCO1,0,0.46479315,5073 -68876,Cc1cc(C)cc(OCc2ccc(C(=O)NC3CCOC3=O)o2)c1,0,0.32575795,10607 -68877,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CC(C)CC5)CC2)CC1,0,0.10282763,27869 -68886,Cc1cc(=O)[nH]c2c3ccccc3nn12,0,0.24964829,15775 -68887,Cc1c(CNCCCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.32357627,10736 -68905,CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1,0,0.6364984,1609 -68906,COc1ccc(C2N(c3ccc(Cl)cc3)N=C(C(C)=O)N(C)N2C(C)=O)cc1,0,0.37018818,8398 -68909,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCCC3)ccc1O2,0,0.12554523,26441 -68922,CC(C)c1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.2982107,12262 -68928,Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1C,0,0.13406952,25843 -68942,Nc1ccccc1C(=O)N/N=C1/C2CN3CCN(C2)CC1(Cc1ccccc1)C3,0,0.2968431,12326 -68948,O=C(CCCn1cc([N+](=O)[O-])cn1)N1CCCCC1,0,0.24725883,15952 -68952,Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.10118956,27945 -68969,O=C(CSc1ncnc2ccccc12)NCC(=O)c1ccccc1,0,0.18258792,21621 -68973,Cc1ccc2c(c1)C1C3CCC(C3)C1S(=O)N2,0,0.2690439,14312 -68975,O=C(NC1=NCCS1)c1cccc2ccccc12,0,0.41926575,6430 -68978,Cc1nc(-c2ccc(C(=O)N3CCCC3)cc2)cs1,0,0.24539126,16087 -68979,O=C(CSc1ncn[nH]1)CSc1ncn[nH]1,0,0.17930573,21926 -68991,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1ccccn1,0,0.29510233,12431 -68992,CNC(=O)C12N=CNN=C1N(C)C(=O)N2C,0,0.16181266,23446 -68996,O=c1[nH]n2c(C(F)(F)F)cc(C3CC3)nc2c1N=Nc1ccccc1,0,0.34999567,9362 -69009,COCCCNC(=O)C1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.13808066,25534 -69012,O=C1/C(=C/c2coc3ccc(O)cc3c2=O)SC(=S)N1c1ccccc1,0,0.51161534,3827 -69013,O=C1CCCC(=O)N1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.22168185,18064 -69021,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2cccnc2)C1,0,0.112524286,27321 -69032,CCC(C)(C(=O)NC1CCCC1)N(C(=O)CC1NC(=O)NC1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13035728,26103 -69035,CC(Sc1ccccc1)C(=O)NN=C1CCCCCCC1,0,0.26196727,14863 -69047,Cn1c2ccccc2c2nnc(SCC(=O)NCc3ccoc3)nc21,0,0.17718564,22103 -69072,CC(C)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)s1,0,0.10122176,27944 -69078,O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccs1,0,0.6419029,1538 -69087,O=C(CCc1nnc(CCC2CCCCC2)o1)NCCc1cccnc1,0,0.11223917,27339 -69100,CN(Cc1nc(-c2cnccn2)no1)Cc1n[nH]c2c1CCCC2,0,0.19184779,20780 -69109,COc1ccc(-c2ccc(SCC(=O)Nc3cccc(C(C)=O)c3)nn2)cc1OC,0,0.07643351,28939 -69115,O=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1,0,0.3892782,7602 -69137,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCC1CCCO1,0,0.34078786,9806 -69152,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1,0,0.3997135,7176 -69164,Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-],0,0.07381481,29013 -69168,O=C/C(=C\Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ccccc2o1,0,0.42447343,6244 -69173,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)C2CC2)cc1,0,0.2549862,15381 -69176,Cc1sc2ncn(CC(=O)NCC3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCCCC1,0,0.20324013,19696 -69188,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)COc1ccc(C)cc1Br,0,0.27507025,13880 -69198,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1,0,0.39923868,7191 -69206,CN(Cc1nc(-c2ccc3c(c2)OCO3)no1)CC1(N2CCOCC2)CCCCC1,0,0.13920924,25454 -69209,Cc1ccc2nc(C3CCCN3Cc3nc(CCC(C)C)no3)[nH]c2c1,0,0.33371863,10165 -69221,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCO2,0,0.07834108,28883 -69233,O=C(NC(=O)c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,0,0.21768115,18413 -69234,c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)cc1,0,0.56481695,2760 -69237,FC(F)(F)COc1nc(N/N=C/c2cccnc2)nc(N2CCCCC2c2ccccn2)n1,0,0.34844443,9432 -69242,COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)c(=O)oc12,0,0.3535194,9226 -69248,Cc1ccc(CCCOC(=O)CN2CCCCC2)cc1,0,0.20534055,19508 -69249,Cc1cn2c(nc1=O)OC1CC2OC1CO,0,0.2873689,12983 -69251,Cc1ccc(Cn2ccc(NC(=O)c3cc(C4CC4)on3)n2)cc1,0,0.34944397,9385 -69269,CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1,0,0.19871753,20127 -69271,O=S(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2,0,0.26846495,14354 -69272,NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1,0,0.13204446,25988 -69273,CC1(C)CC(NC(=O)c2c(N)no[n+]2[O-])CC(C)(C)N1,0,0.16432017,23222 -69276,O=C(NCc1ccncc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.12030233,26799 -69291,Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1,0,0.27744886,13705 -69292,Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1cnccn1,0,0.18454638,21444 -69307,O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCCCC1,0,0.24038176,16467 -69314,COc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1,0,0.33326513,10192 -69316,COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2cccc3ncccc23)o1,0,0.2528091,15526 -69317,CN(CCn1ccnc1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.3947316,7369 -69320,O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NC1CC1,0,0.108939976,27526 -69321,Cc1cc(CN(C)C(=O)c2cc(COc3ccc4ncccc4c3)on2)on1,0,0.37043118,8385 -69326,COc1cccc(C2CCCN2Cc2nc(CCC(C)C)no2)c1,0,0.15365611,24232 -69327,FC(F)(F)c1ccc(-c2noc(CN3CCCN(C4CCCCC4)CC3)n2)cc1,0,0.1309314,26070 -69329,CCn1cc(C(=O)NCCCN2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.33674568,10010 -69332,Cc1cc(=O)[nH]c(N/N=C/CCc2ccccc2)n1,0,0.32014635,10947 -69336,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.23313247,17071 -69338,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.21961324,18235 -69348,CS(=O)(=O)N(CC(=O)NCc1cccnc1)C1CCCCC1,0,0.18685341,21239 -69354,O=S(=O)(Nc1ncccn1)c1ccc(-n2cnnn2)cc1,0,0.21264735,18863 -69371,O=C(NCCc1cn2ccccc2n1)c1cc(COc2c(F)cccc2F)on1,0,0.20720589,19336 -69378,Cc1ncsc1CCCNCc1cn[nH]c1-c1cccc2ccccc12,0,0.5458381,3088 -69379,Cc1ccoc1C(=O)N1CCCC(CCC(=O)N2CCN(c3ccccn3)CC2)C1,0,0.12081992,26772 -69387,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1,0,0.5544834,2943 -69395,Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1,0,0.18853784,21068 -69397,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1,0,0.10145341,27934 -69401,O=C(NCC1CCCO1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.1811839,21741 -69403,COCC1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.356081,9089 -69404,COc1ccc(-c2[nH]ncc2CN2CCCCCCC2)c(OC)c1,0,0.28233293,13370 -69405,O=C(NC1CC1)C1CCN(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)CC1,0,0.079384066,28849 -69406,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4snnc4C)C3)ccc2c1,0,0.48902354,4428 -69411,CCCN(CC1CCCO1)C(=O)CCc1nnc(-c2cc(C)on2)o1,0,0.1241703,26553 -69412,O=C(Nc1nccs1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.17902552,21955 -69420,CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc2c(c1)OCO2,0,0.114316486,27210 -69424,CC1(C(=O)O)C2C=CC(C2)C1C(=O)NNC(=O)Cc1ccccc1,0,0.11223837,27340 -69433,O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)Nc1ccccc1,0,0.25033736,15717 -69434,OCC1(CCCc2ccccc2)CCN(Cc2cnc(N3CCOCC3)s2)CC1,0,0.15380096,24216 -69435,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C(C2CC2)C2CC2)o1,0,0.21793741,18390 -69437,COc1cccc(CC2(CO)CCN(C(=O)NC3CCCCC3)CC2)c1,0,0.22299969,17930 -69439,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCc1cccnc1,0,0.10311925,27853 -69440,O=C(NCCNC1CCC(c2ccccc2)CC1)c1ccc(F)cc1,0,0.22459343,17791 -69444,CC(C)CCc1noc(CN2CCC(CCN3CCCC3=O)CC2)n1,0,0.09428592,28280 -69454,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,0,0.41059852,6751 -69459,S=c1[nH]ncn2c1cc1oc3ccccc3c12,0,0.26763636,14429 -69462,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1,0,0.3228437,10789 -69475,Cc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1,0,0.22868608,17454 -69480,O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccn2)nc2ccc(Br)cc12,0,0.6972987,959 -69489,c1cc2c(cc1-c1[nH]ncc1CN1C[C@H]3CC[C@H]1C3)OCO2,1,0.26232657,14832 -69493,S=C(NCCc1ccccc1)N1CCc2ccccc2C1,0,0.34493947,9585 -69494,COc1ccc(N=Cc2c(O)n(Cc3cccs3)c(=O)[nH]c2=O)cc1,0,0.46235594,5151 -69507,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCCC(OCc2ccccc2)C1,0,0.2740746,13950 -69510,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(Cc2ccncc2)C1,0,0.31094012,11483 -69514,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,0,0.42358884,6276 -69550,Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c(=O)n(C)c1=O,0,0.2560268,15318 -69551,COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C)[nH]n3)C2)c1,0,0.16045503,23585 -69553,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1,0,0.14066096,25322 -69560,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc4ncccc34)N3CCC[C@@]123,0,0.4786886,4693 -69561,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCCC1CCCC1,0,0.09788652,28113 -69562,Cc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1,0,0.29329047,12545 -69567,NC(=NCc1ccc2c(c1)OCO2)NC(=O)c1ccccc1,0,0.15781087,23813 -69574,Cc1nc2cc(NC(=O)Nc3cccc4ccccc34)ccc2n1C,0,0.53842986,3254 -69585,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccncc1,0,0.42360768,6275 -69586,COc1ccccc1-n1cc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.232904,17097 -69587,CN(Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12)C(C1CC1)C1CC1,0,0.47251734,4856 -69595,O=C(COc1ccc2ccccc2c1)N/N=C/c1ccccn1,0,0.5843514,2393 -69596,CCn1c2ccccc2c2cc(NC(=O)C(=O)N3CCOCC3)ccc21,0,0.25095162,15676 -69606,O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)nc1,1,0.67562664,1181 -69616,O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1ccco1,0,0.19907013,20096 -69630,Cn1ccnc1SCCNC(=O)CCc1nnc(CCCCc2ccccc2)o1,0,0.074756354,28984 -69645,CC(C)c1csc(CN2CCN(CCc3ccccc3)C(CCO)C2)n1,0,0.22572419,17699 -69659,Cc1oc(-c2ccoc2)nc1CN(CC1CCC(=O)N1)C(C)C,0,0.04973107,29437 -69662,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCCC2)CC1,0,0.23199163,17174 -69679,O=C(C(=O)N1CCc2ccccc2C1)c1c[nH]c2ccccc12,1,0.5165359,3717 -69680,O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2,0,0.27496642,13886 -69690,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cnn1-c1ccccc1,0,0.15199018,24373 -69697,O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cnccn1,0,0.2470543,15971 -69698,CC(C)c1nc(SCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c2cnn(-c3ccccc3)c2n1,0,0.23335214,17058 -69730,O=C(O)c1cccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)c1,0,0.5694164,2671 -69736,COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccncc2)cc1,0,0.19027817,20925 -69738,O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCO3,0,0.30998418,11541 -69763,Cc1cccn2c(CNC3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.34952274,9382 -69765,CCCCN(C)C(=O)c1nc2ccccn2c1CNCCCn1nnc2ccccc21,0,0.23600492,16839 -69766,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2c[nH]c3ccccc23)c(OC)c1,0,0.1958749,20382 -69771,CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O,0,0.40254778,7067 -69775,CCOP(=O)(OCC)/C(=C/N1CCCCC1)NC(=O)c1ccccc1,0,0.27017936,14228 -69776,O=C(C1CCCC1)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.25165954,15631 -69782,O=C(c1ccncc1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.26679325,14503 -69784,O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1,0,0.209536,19162 -69798,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)no1,0,0.13090631,26075 -69803,O=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1,0,0.16365574,23275 -69809,CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1ccc(Oc2ccccc2)cc1,0,0.20743968,19320 -69816,COc1cccc(CN2CCNC(=O)C2CC(=O)N2CCOc3ccccc3C2)c1OC,0,0.15268388,24302 -69817,O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(C2CCCCC2)CC1,0,0.17096052,22653 -69819,CC(=O)c1cc(CN2CCN(C3CCCCC3)C(CCO)C2)cs1,0,0.21296068,18838 -69824,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccco1,0,0.4597218,5232 -69825,O=C1CC(c2ccccc2)Cc2nc(NC3CC3)ncc21,0,0.39269862,7447 -69829,O=C(CCCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,0,0.2557711,15332 -69842,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1C,0,0.26710254,14474 -69843,NC(=S)N/N=C1/CCSc2ccc3ccccc3c21,0,0.5643003,2767 -69851,CN(Cc1cccc(-n2cccn2)c1)Cc1cn(C)nc1-c1ccccc1F,0,0.45575148,5339 -69852,Nc1nc(CSc2nc3ccccc3s2)nc(N2CCOCC2)n1,0,0.28836942,12907 -69853,Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3Cc3ccco3)c(=O)n2c1,0,0.9803494,1 -69866,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cc5nc(C)cc(C)n5n4)C3)ccc2c1,0,0.5951997,2212 -69872,Cc1cc(-n2cccn2)ccc1CN1CCN(C2CCCC2)C(CCO)C1,0,0.21298885,18834 -69873,COc1cc(OC)c(S(=O)(=O)Nc2ccccc2NC(=O)CN2CCOCC2)cc1NC(C)=O,0,0.08712741,28569 -69875,COc1ccc2cc(C(=O)C3CCCN(C4CCOCC4)C3)ccc2c1,0,0.33604464,10052 -69882,c1cncc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1,0,0.07790804,28897 -69887,O=C1CC[C@@H](CN(Cc2ccccn2)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)N1,0,0.06037826,29308 -69889,O=C(CCc1ccccn1)NC1CCCc2c1cnn2-c1ccc(F)cc1F,0,0.31069532,11501 -69900,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cn[nH]c3-c3ccc(Cl)cc3)N3CCC[C@@]123,0,0.3989158,7206 -69901,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(Cc3cccs3)CC2)o1,0,0.059835132,29317 -69903,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccoc1,0,0.10688997,27644 -69907,Cc1cc(=O)[nH]c(SCC(=O)Nc2ccnc3ccccc23)n1,0,0.121918365,26704 -69909,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2n[nH]c3c2CCCC3)C1,0,0.11398115,27229 -69920,COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1,0,0.3311763,10312 -69928,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(c2ccccn2)CC1,0,0.1302492,26110 -69933,O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N(CCO)Cc1ccccc1,0,0.19450781,20527 -69961,Cc1[nH]c(=O)[nH]c(=O)c1Cc1cccc2ccccc12,0,0.39471862,7370 -69967,O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20182964,19841 -69976,O=C(c1nc2ccccn2c1CNCCCn1cccn1)N1CCCC1,0,0.16209474,23418 -69988,C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)C2CC2)c1,0,0.2996506,12175 -69991,O=C(CCC1CCCN(C(=O)c2ccncc2)C1)NCc1ccc(F)c(F)c1,0,0.09889101,28059 -69997,CC(C)CN1CCN(Cc2ccc3ncccc3c2)CC1CCO,0,0.19493283,20479 -70000,CN(Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)CC1Cc2ccccc2O1,0,0.20745428,19317 -70001,Fc1ccc2nc(C3CCCCN3Cc3nc(CC4CC4)no3)[nH]c2c1,0,0.3468557,9502 -70003,CN(CCCN1CCOCC1)Cc1cn(C)nc1-c1ccccc1F,0,0.21798304,18385 -70005,Fc1ccc(-n2cc(CNCCc3ccccn3)c(-c3ccccc3Cl)n2)cc1,0,0.30591688,11782 -70006,COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cnc(C)cn3)cc2)CC1,0,0.16236572,23391 -70013,COc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccccc2)cc1OC,0,0.5341797,3317 -70025,CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2cccnc2)cc1,0,0.3720377,8315 -70028,CN(CCc1cnn(C)c1)Cc1nc(CC2CC2)no1,0,0.11933591,26871 -70034,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NCc3ccccc3)nc2c1,0,0.17829444,22019 -70040,CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCN4CCCCC4C)n3)c(=O)oc12,0,0.32374245,10724 -70052,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.22509369,17751 -70053,CCN1CC(CN(C)Cc2nc(-c3ccc(OC)c4ccccc34)oc2C)CC1=O,0,0.50026834,4099 -70059,COc1cc(-c2nc3n(n2)C(c2ccncc2)C2=C(CCCC2=O)N3)cc(OC)c1OC,0,0.2498021,15756 -70063,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C(c1ccccc1)c1ccccc1,0,0.47063947,4916 -70064,O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)c1ccccc1,0,0.18416172,21486 -70077,S=C1NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1,0,0.23728395,16725 -70080,Cc1cc(N=NC(=O)c2ccccc2O)c2ccccc2c1O,0,0.70662564,880 -70081,O=C(Nc1ccc(C(=O)Oc2ccccc2)c(O)c1)c1ccccc1,0,0.4257544,6203 -70089,O=C(NNC(=O)C1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)C1CC1,0,0.10641237,27671 -70091,CCn1ccnc1CN1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1,0,0.43728623,5873 -70095,CCOC(=O)N1CCN(Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)CC1,0,0.5754574,2561 -70096,O=C(NCC1CCCN(C(=O)NCc2ccccc2)C1)c1ccc2c(c1)OCO2,0,0.19862753,20138 -70102,O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O,0,0.33421957,10133 -70106,Cc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)[nH]c1=O,0,0.10603845,27693 -70120,O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1,0,0.3606025,8870 -70151,CCC(C)(C(=O)NC1CCCC1)N(C)C(=O)Cc1c[nH]c2ccccc12,0,0.22687419,17614 -70157,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.12652661,26370 -70161,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C)sc21,0,0.20443888,19595 -70175,OCCC1CN(Cc2cnc(N3CCCC3)s2)CCN1C1CCCC1,0,0.16719288,22986 -70179,Cn1cc(CNCc2ccccc2OCC(O)CN2CCc3ccccc3C2)cn1,0,0.27144465,14129 -70182,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Cc2nonc2C)CC1,0,0.13207734,25985 -70184,CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)C2=C(CCCC2=O)N1,0,0.4788357,4689 -70185,O=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.31559485,11211 -70187,CCOc1ccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC,0,0.8281646,187 -70192,O=C(Cc1c[nH]c2ccccc12)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.20043038,19962 -70202,OCC1(CCc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1,0,0.28095588,13459 -70212,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1Cc1ccccc1,0,0.4805084,4645 -70216,Cc1nonc1C1CCCN1Cc1cn[nH]c1-c1ccc2c(c1)OCO2,0,0.17839378,22008 -70218,Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C2/CC(=O)CC(C)(C)C2)c1,0,0.13818993,25525 -70221,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CC1,0,0.23859416,16623 -70226,CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC,0,0.2009665,19915 -70231,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.26173785,14885 -70235,CNc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(C)s1,0,0.55108845,2996 -70247,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,0,0.3118154,11435 -70253,Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.58606905,2366 -70258,COc1cccc(CC2(CO)CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1,0,0.2876028,12967 -70259,Cc1nc(C)n(CC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n1,0,0.19905977,20097 -70272,Cc1nnc2n(c1=O)C(CS(=O)(=O)c1ccc3ccccc3c1)CS2,0,0.34997526,9363 -70276,O=C(COC(=O)c1ccccc1SCC(=O)NC1CCS(=O)(=O)C1)NC1CCS(=O)(=O)C1,0,0.06761528,29143 -70296,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc(=O)[nH]c2)C1,0,0.28840944,12904 -70300,CC(NC(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)C1CC1,0,0.1418862,25218 -70301,Cc1cccc(Cc2nnc(CCC(=O)N3CCCC(CN4CCOCC4)C3)o2)c1,0,0.08120488,28778 -70324,O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.20481992,19560 -70334,O=S1(=O)Cc2cc3ccccc3cc2C1,0,0.30440846,11878 -70349,O=C(NCCc1cnn(-c2ccccc2)c1)c1cc(COc2c(F)cccc2F)on1,0,0.30766675,11676 -70358,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)CCC(F)(F)F)C2)o1,0,0.22730497,17577 -70361,CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCCC2)CC1,1,0.23535277,16895 -70375,CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.25833493,15136 -70378,CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2,0,0.4822916,4589 -70388,Cc1ccnc(NC(=O)CC(c2ccccc2)c2ccccc2)n1,0,0.26840186,14360 -70403,O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccco1,0,0.15797313,23798 -70411,CN(CCc1ccccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.08893619,28510 -70413,CC(C)NC(=O)C1CCN(C2CCN(Cc3nc4ccccc4s3)CC2)CC1,0,0.17467572,22329 -70416,CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.15053603,24502 -70417,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1,0,0.32742772,10525 -70424,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1CCc1ccccc1,0,0.28400132,13237 -70438,COCC1CCN(c2nc3nonc3nc2N2CCSCC2)C1,0,0.23203677,17170 -70439,COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3CCCC3)o2)c1,0,0.15223981,24341 -70441,O=C(c1nc2ccccn2c1CN1CCC(Cc2ccccc2)CC1)N1CCCC1,0,0.29680204,12329 -70443,O=C(CCc1nnc(CCC2CCCCC2)o1)NCc1ccon1,0,0.13246404,25959 -70449,CC1=NN(c2nc3ccccc3[nH]2)C(=O)/C1=C/N(C)C,0,0.6151408,1921 -70451,COc1cccc(C2NC(=O)c3ccccc3O2)c1OCc1ccccc1F,0,0.4782455,4711 -70465,CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1,0,0.09716813,28148 -70470,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1,0,0.3206923,10910 -70471,CCOc1ccccc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C,0,0.27026612,14219 -70493,O=C(/C=C/c1ccccc1[N+](=O)[O-])NC1CCCC1,0,0.31908876,11016 -70509,O=C(CCCCN1CCCCC1)c1ccc2c(c1)Cc1ccccc1-2,0,0.36353955,8740 -70517,N#Cc1nc(Cc2ccccc2)oc1N1CCCC1,0,0.132011,25991 -70522,CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1,0,0.25359863,15486 -70523,Cc1ccc2[nH]nc(C(=O)N3CCCC(C(=O)c4ccc(Cl)cc4)C3)c2c1,0,0.49523786,4224 -70525,O=C(Nc1ccccc1)c1nsnc1C(=O)Nc1ccccc1,0,0.28926682,12836 -70530,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3)cc2)no1,0,0.26852807,14349 -70532,O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccccc1Br,0,0.17669357,22148 -70540,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2,0,0.12772466,26281 -70541,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCOCC3)ccc1O2,1,0.06573029,29193 -70547,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2=CCCC2)CC1,0,0.19586231,20388 -70552,CN(CCN1CCOCC1)Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.12473713,26496 -70557,O=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1,0,0.18734881,21192 -70558,O=C(c1ccco1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.3811393,7930 -70571,CC(C)c1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)on1,0,0.4353083,5931 -70576,O=C(NC1CC1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1,0,0.083656274,28702 -70577,Cc1ccc2nc(C)cc(C(=O)N3CCCC(CO)(Cc4ccccc4C)C3)c2c1,0,0.58622974,2362 -70578,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4csnn4)C3)ccc2c1,0,0.36331967,8758 -70581,CCN1CC(CN(C)Cc2nc(Cc3ccccc3)no2)CC1=O,0,0.15873039,23739 -70582,CN(C)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1,0,0.4251755,6226 -70584,COc1ccccc1C(=O)C1CCCN(C(=O)CCC(=O)c2ccccc2)C1,0,0.18871047,21052 -70588,Cc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)nc(C)n1,0,0.42440915,6250 -70596,CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)c1cnccn1,0,0.34116918,9780 -70597,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ocnc2C)CC1,0,0.18387182,21515 -70600,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2CCCO2)CC1,0,0.1616446,23461 -70601,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Cc2nonc2C)CC1,0,0.1236624,26592 -70604,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccccn2)C1,0,0.2236217,17878 -70607,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CC2CCC(=O)N2)CC1,0,0.10627703,27678 -70611,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)C2CCOCC2)C1,0,0.13611567,25668 -70614,Cc1ccc(OCCN(C)C(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1,0,0.14152656,25238 -70617,Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(CC(=O)N(C)C)CC1,0,0.23577912,16857 -70619,Cc1oc(-c2cccs2)nc1CN1CCC(C(=O)N2CCCC2)CC1,0,0.16636749,23052 -70623,CC12CCC(C(=O)N(CC3CO3)C1=O)C2(C)C,0,0.21621136,18531 -70624,S=C(NCC1CCCO1)NC1CCCCC1,0,0.41709268,6516 -70627,c1ccc2sc(N3CCCN(Cc4nc(-c5cnccn5)no4)CC3)nc2c1,0,0.25671947,15263 -70628,Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1,0,0.18772168,21148 -70629,OCC1(CCc2ccccc2)CCN(Cc2cnc(N3CCCC3)s2)CC1,0,0.17894717,21958 -70630,CCN1CC(CN(C)Cc2nc(-c3cccs3)no2)CC1=O,0,0.16257505,23375 -70631,CN(Cc1ccc(-n2cccn2)cc1)Cc1nc(-c2cnccn2)no1,0,0.19551268,20418 -70632,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2cccn2-c2cccnc2)C1,0,0.3008349,12098 -70633,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2ccncc2)C1,0,0.2610935,14933 -70634,COCCNc1nc2nonc2nc1N(C)Cc1cccc2cnccc12,1,0.38976488,7570 -70637,CCOC(=O)N1CCC(N2CCN(Cc3ccc(C)o3)C(CCO)C2)CC1,0,0.17225255,22524 -70639,O=C(C1CCN(C2CCN(Cc3ccc4cc(F)ccc4n3)CC2)CC1)N1CCCC1,0,0.32054728,10925 -70644,CC1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1,0,0.14301696,25135 -70660,Cc1cccc(Cc2nnc(CCC(=O)N(C)C3CCOC3)o2)c1,0,0.1351929,25751 -70661,Cc1oc(-c2cccc3ccccc23)nc1CN1CCN(c2ncnc3ccccc23)CC1,0,0.42414176,6259 -70663,C=CCN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCS(=O)(=O)C1,0,0.27476302,13896 -70664,COc1cccc(C(=O)C2CCCN(Cc3ccc4nsnc4c3)C2)c1,0,0.42197874,6345 -70665,COc1ccc(-c2[nH]ncc2CN(C)CC2COCCO2)c(OC)c1,0,0.24586186,16061 -70668,Cc1ccccc1S(=O)(=O)NC1OC(=O)C(Oc2ccccc2)=C1Br,0,0.36314866,8766 -70677,C1CC2CN(c3nc4nonc4nc3N3CCSCC3)CCN2C1,0,0.27585292,13821 -70678,CC(C)c1csc(CN2CCC(N3CCC(C(=O)NCC4CCCO4)CC3)CC2)n1,0,0.23910917,16572 -70679,CSc1ccccc1C(=O)C1CCCN(C(=O)CCc2cccnc2)C1,0,0.26410404,14685 -70680,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(Cc2c(C)nn(C)c2C)C2CC2)o1,0,0.20950164,19164 -70691,Cc1occc1-c1nnc(SCC(=O)Nc2ccccn2)o1,0,0.20676793,19377 -70699,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)CN2CCCCCC2)C1,0,0.06241916,29253 -70701,O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1)NCc1ccccc1F,0,0.18657416,21262 -70712,CN(CCCCN1CCOCC1)Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.12473713,26497 -70713,Cc1ccn(CC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n1,0,0.25548485,15355 -70714,Cc1cc(-c2nnc(CCC(=O)N3CCN(Cc4cccnc4)CC3)o2)c(C)o1,0,0.17548083,22259 -70725,CCN(CCn1cccn1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.17154571,22596 -70726,c1ccc(C(c2ccccc2)c2noc(CN3CCN(C4CCCC4)CC3)n2)cc1,0,0.2264009,17650 -70732,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3cccnc3)cc2)cc1,0,0.3148815,11255 -70734,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2)no1,0,0.33411816,10140 -70740,c1ccc2oc(-c3[nH]ncc3CN3CCSCC3)cc2c1,0,0.35648814,9070 -70741,CCN(CC1CCCO1)c1nc2nonc2nc1NCCOC,0,0.2869675,13015 -70742,Cc1nnc(SCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)o1,0,0.11520261,27137 -70743,O=C(CCc1nnc(CCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F,0,0.13433908,25815 -70749,CCOC(=O)Cn1nc(C)cc1NC(=O)c1cccnc1,0,0.1322439,25976 -70755,Cc1ccc(N2C(N)=C(C#N)C(c3cc(CN4CCOCC4)cs3)C3=C2CC(C)(C)CC3=O)cc1,0,0.21778844,18398 -70765,O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCCn1ncc2ccccc21,0,0.079927206,28831 -70766,OCC1(Cc2cccc(Cl)c2)CCCN(Cc2ccc3cc(F)ccc3n2)C1,0,0.46143928,5182 -70767,CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2nc(CC)[nH]c2C)CC1,1,0.27612698,13802 -70771,CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC,0,0.20134918,19891 -70773,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)c21,0,0.28044087,13486 -70791,CCN(Cc1ccncc1)Cc1nc(CC2CC2)no1,0,0.0933538,28319 -70794,CCCCc1ncc(CN2CCCC(C(=O)c3ccc(SC)cc3)C2)[nH]1,0,0.2827609,13341 -70797,CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.39778548,7255 -70800,CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.26238915,14826 -70807,O=C(c1ccco1)N1CCn2cccc2C1c1ccccc1,0,0.16930811,22789 -70822,O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1,0,0.54133296,3189 -70838,Cc1[nH]nc(SCC(=O)N2CCCC2)c1[N+](=O)[O-],0,0.23466581,16958 -70851,O=C(NN1C(=O)c2ccccc2NC12CCCCC2)c1ccccc1,0,0.18551652,21357 -70858,CN(C)c1nc(N)nc(Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n1,0,0.24265905,16298 -70859,O=C(Cn1nnc(-c2cccs2)n1)N1CCOCC1,0,0.114130326,27222 -70867,CN1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1c1ccccc1,0,0.2709977,14168 -70871,Cc1oc(-c2ccoc2)nc1CN(Cc1ccccc1)CC1CC1,0,0.18055044,21803 -70872,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCN2CCCO2)C1,0,0.14380743,25069 -70883,CC1CC(CC(=O)Nc2nc(-c3ccccc3)cs2)C(=O)O1,0,0.23683402,16766 -70902,O=C(CN1C(=O)C(=O)c2ccccc21)NCCc1ccccc1,0,0.41457424,6603 -70909,COc1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1OC,0,0.21780923,18396 -70918,O=C(Nc1cccnc1Cl)c1noc2c1CCc1ccccc1-2,0,0.53335214,3332 -70921,COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc(OC)c1OC,0,0.37025714,8395 -70933,O=c1c(Br)c(N2CCCCC2)cnn1-c1ccccc1,0,0.27690187,13752 -70939,S=C(NCC1CCCO1)NC1CCCC1,0,0.41709268,6517 -70940,S=C(NC1CCCCCC1)NC1CCCC1,0,0.5679392,2702 -70942,CC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C,0,0.13057914,26097 -70950,CCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1,0,0.32233948,10814 -70961,CCCOc1ccc(N2C(=O)CC(N(CCOC34CC5CC(CC(C5)C3)C4)C(C)=O)C2=O)cc1,0,0.13664775,25637 -70977,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2ccco2)CC1,0,0.18117493,21742 -70982,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccncc1,0,0.114108704,27223 -70993,O=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1,0,0.39939886,7186 -70995,O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.28835535,12908 -70996,Cc1noc(C)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1,0,0.23348811,17051 -70998,Cn1cc(Cl)c(-c2n[nH]c(=S)n2C2CCCCC2)n1,0,0.1711695,22635 -71004,CCN(CC)c1nc(-c2ccccc2)nc2c1sc(=S)n2CC,0,0.32652223,10567 -71005,O=c1c2c(nc3n1CCS3)c1cc(F)ccc1n2Cc1cc(=O)n2cc(Cl)ccc2n1,0,0.17575538,22240 -71006,Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(F)cc3F)cc2)n1,0,0.30731264,11698 -71007,O=C(CCc1ccccc1)NCCc1cccs1,0,0.18850306,21071 -71037,C[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1,0,0.19620392,20345 -71038,COc1ccc(CCC(=O)N/N=C\c2cccs2)cc1,0,0.43755773,5864 -71039,Cc1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)cc1,0,0.76762277,445 -71040,CN(C)c1nc(N/N=C/c2c[nH]c3ccccc23)nc(N2CCOCC2)n1,1,0.7011112,924 -71047,S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.42265534,6315 -71050,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc2ccccc2c1,0,0.13158856,26025 -71059,CCC1NC(=S)NC(C)=C1C(=O)c1ccccc1,0,0.38245893,7881 -71063,O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O,0,0.17953135,21905 -71064,Cc1nonc1C1CCCN1Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.31945512,10986 -71066,Cn1cc(CNCCCn2ncc3ccccc32)c(-c2ccccc2F)n1,0,0.6508251,1431 -71070,Cc1ccc(-n2cccn2)c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)c1,0,0.317536,11111 -71073,O=C(Nc1ccc2cn[nH]c2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.32788396,10498 -71077,Cn1c(N)c(-c2nc3cccnc3n2C)sc1=S,0,0.40834045,6842 -71100,Fc1ccc2nc(C3CCN(Cc4nc(CC5CC5)no4)CC3)[nH]c2c1,0,0.3322887,10250 -71104,Cc1ccc(OCCn2c3ccccc3n3nc(C)c(=O)nc23)cc1,0,0.54380065,3138 -71117,O=C(Cc1cccs1)Nc1nnc(C2CC2)s1,0,0.23547943,16880 -71148,COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)ccc1OCC#N,0,0.28845724,12899 -71151,COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC,0,0.10978851,27487 -71157,Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1,0,0.2694716,14280 -71162,Cc1cc(C(=O)N2CCOCC2)c(C)o1,0,0.19566894,20405 -71175,O=C(NN1CCCCC1)c1ccc(COc2ccc(Cl)cc2)cc1,0,0.2541408,15453 -71176,CCn1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)cn1,0,0.17645037,22171 -71177,CN(CCN1CCOCC1)Cc1nc(-c2cccs2)no1,0,0.1357966,25699 -71178,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2ncc3ccccc32)o1,0,0.1744337,22338 -71182,CC1=C(CCN2CCN(C3CCCC3)C(CCO)C2)C(C)(C)CCC1,0,0.25575313,15335 -71183,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC(c2ccc(F)cc2)C1,0,0.17111647,22640 -71184,COc1ccccc1C(=O)C1CCCN(C(=O)c2cn3cc(Cl)ccc3n2)C1,0,0.2816893,13409 -71203,O=C(CCc1ccccc1)NCC1OCCc2ccccc21,0,0.2610717,14937 -71217,O=C(NCCOc1ccc2ccccc2c1)c1cncc(Br)c1,0,0.50146604,4062 -71218,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCc2ccccc21,0,0.17564711,22248 -71219,O=C(NCc1cccnc1)C(=O)Nc1nc2ccccc2s1,0,0.28210986,13382 -71226,O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,0,0.32811475,10483 -71234,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.32324067,10770 -71255,Cc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.3584144,8981 -71282,O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O,0,0.79349643,317 -71285,O=C1N=C(N2CCOCC2)S/C1=C\c1cccnc1,0,0.24946064,15791 -71291,COC(=O)/C=C1\SC(N2CCOCC2)=C(c2ccc(OC)cc2)C1=O,0,0.5235985,3559 -71311,O=C(Cn1cc(/C=N/NC(=O)c2cccc3ccccc23)c2ccccc21)Nc1ccc(F)cc1,0,0.5204295,3639 -71324,Cc1cc(C(=O)NC(C)C2CCCO2)no1,0,0.24433127,16164 -71339,O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1,0,0.46340454,5111 -71360,CC1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccn3)c2)CC1,0,0.13892363,25474 -71366,S=C(NCCc1ccccc1)NC1CCC(NC(=S)NCCc2ccccc2)CC1,0,0.4911349,4350 -71368,CC1(C)CC(Cc2nc(=S)[nH][nH]2)C(=O)O1,0,0.2704169,14208 -71369,O=C1N/C(=N/O)S/C1=C/c1cccnc1,0,0.43476203,5952 -71376,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1,0,0.34259695,9695 -71383,O=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1,0,0.36151528,8846 -71394,Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(=O)NC1CCCCC1,0,0.32344738,10750 -71397,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1,0,0.5287872,3444 -71404,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1,0,0.3027541,11976 -71406,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4cccnc34)C2)o1,0,0.5810688,2462 -71407,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCCC1c1nccs1,0,0.2504392,15706 -71408,CC(c1ccncn1)N(C)Cc1nc(Cc2ccccc2F)no1,0,0.13655673,25644 -71409,CCn1ccnc1[C@@H]1C[C@H]2CN(c3ccccc3OC)C(=O)[C@]23CCCN13,0,0.25186694,15612 -71413,c1cnc(-c2noc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)n2)cn1,0,0.10636283,27674 -71417,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccn[nH]2)CC1,0,0.21916516,18284 -71418,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,0,0.5010353,4079 -71419,CN(CCCC1CCCC1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.108119085,27580 -71420,COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCOc2ccccc2)o1,0,0.077544786,28908 -71422,FC(F)(F)c1cccc(Cc2noc(CN3CCCC(CN4CCCC4)C3)n2)c1,0,0.23169044,17196 -71423,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.19460562,20517 -71432,OCCC1CN(Cc2nc(-c3ccccc3)cs2)CCN1C1CCCC1,0,0.19072825,20878 -71433,OCCC1CN(CC#Cc2ccccc2)CCN1C1CCCC1,0,0.21459088,18676 -71434,c1ccc(Cn2cc(CN3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1,0,0.38893253,7618 -71436,CN(Cc1cccnc1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.44583574,5627 -71437,Cc1ccc(CN2CCN(Cc3cnc(N4CCOCC4)s3)CC2CCO)o1,0,0.09975032,28015 -71438,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCC(C(=O)N2CCOCC2)CC1,0,0.04741534,29465 -71439,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1cccnc1,0,0.06586632,29186 -71440,COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cn1,1,0.3486953,9416 -71443,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CCCO2)CC1,0,0.15557076,24032 -71444,CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)CC1COCCO1,0,0.15581289,24011 -71445,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1,0,0.09817748,28099 -71447,COc1ccc2cc(-c3[nH]ncc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1,0,0.4405914,5785 -71450,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cncs2)CC1,0,0.15192153,24378 -71454,CN(Cc1cn[nH]c1-c1cc2ccccc2o1)CC1CCOCC1,0,0.42492998,6232 -71457,CN(C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)C1CCCCC1,0,0.15988995,23634 -71458,Cc1cccn2c(CN3CCNC(=O)CC3)c(C(=O)N(C)CCc3ccccc3)nc12,0,0.19103785,20851 -71459,O=C(CCC1CCCN(C(=O)c2ccsc2)C1)NCc1ccc(F)c(F)c1,0,0.09567361,28221 -71460,O=C(CCC1CCCN(C(=O)COc2ccccc2)C1)N1CCN(c2ccccn2)CC1,0,0.109865785,27482 -71469,COc1ccccc1C(=O)C1CCCN(C(=O)C2CCCC2)C1,0,0.20743774,19321 -71471,CC(C)(C)CN1CCNC(=O)C1CC(=O)NCc1cccc(-n2cccn2)c1,0,0.121836536,26707 -71482,CC(C)=CCCC(C)CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.3477312,9469 -71489,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1Cc1ccccc1,0,0.24338639,16241 -71491,Cc1ccc(C2(c3noc(CN(C)Cc4ccccn4)n3)CCCC2)cc1,0,0.2026396,19761 -71495,CC(=O)N1CCCN(Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1,0,0.23590165,16848 -71505,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)Cn2cncn2)C1,0,0.13237579,25967 -71507,CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1,0,0.21322055,18802 -71508,COc1ccc2cc(C(=O)C3CCCN(Cc4cnc(N5CCOCC5)s4)C3)ccc2c1,0,0.38415125,7814 -71509,CCNC(=O)N1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1,0,0.2382017,16657 -71517,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3nonc23)CC1,0,0.34785298,9462 -71521,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1,0,0.32238582,10810 -71523,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1,0,0.13532253,25731 -71530,O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.3839871,7819 -71531,O=C(CCc1nnc(CCCCc2ccccc2)o1)NC1CCCC1,0,0.15338856,24256 -71536,O=C(c1ccco1)N1CCCN(Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)CC1,0,0.48772678,4460 -71540,Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O,0,0.79511106,304 -71541,O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCCCCC1,0,0.11722551,27001 -71545,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)n[nH]1,0,0.09683788,28161 -71548,O=C(CCc1nnc(-c2ccccc2)o1)NCC1CCN(C2CCCC2)CC1,0,0.087787196,28542 -71550,S=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1,0,0.3548127,9152 -71551,OCC1(CCc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1,0,0.29873323,12224 -71560,O=c1[nH]c(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,0,0.28275818,13342 -71567,O=C(CSc1ccccc1)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1,0,0.13269117,25947 -71568,O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.017646622,29551 -71576,Cc1ccccc1-n1cc(CNC(=O)CC2C(=O)NCCN2C/C=C/c2ccccc2)cn1,0,0.27519011,13877 -71578,CN(Cc1nc(-c2cnccn2)no1)CC1(c2ccccc2)CC1(C)C,0,0.19021608,20934 -71583,CCN1CCCC1CNC(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.14852059,24680 -71587,CCn1nc(C)c(CNC(=O)CCc2nnc(-c3ccc(C(C)=O)s3)o2)c1C,0,0.2487877,15833 -71588,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCO1,0,0.10317242,27850 -71589,Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCc2cccnc2)o1,0,0.45253077,5445 -71593,COc1cccc(CNC(=O)CCC2CCCN(C(=O)C3CCOCC3)C2)c1,0,0.12374998,26589 -71597,Cc1cccn2c(CN(C)C3CCOC3)c(C(=O)N3CCCCC3)nc12,0,0.20047748,19960 -71601,CN(Cc1cccc2ncccc12)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1,0,0.21233775,18895 -71602,Cc1n[nH]c(C)c1CCNCc1ccc(OCC(O)CN2CCCCC2)cc1,0,0.25212017,15583 -71604,CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2C2CCCCC2)[nH]n1,0,0.49006498,4395 -71605,Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC(C(=O)N2CCOCC2)C1,0,0.12696356,26341 -71619,Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,0,0.4815709,4617 -71621,Cc1oc(-c2cccs2)nc1CN1CCC(c2ccccc2)CC1,0,0.21843788,18349 -71625,Cc1ccsc1C(=O)C1CCCN(Cc2cc3ccccc3o2)C1,0,0.3324749,10237 -71627,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1C1CCCC1,0,0.23040876,17304 -71630,O=C(c1ccco1)N1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)CC1,0,0.17332414,22436 -71632,OCC1(CCOc2ccccc2)CCN(Cc2ccc3c(c2)CCO3)CC1,1,0.3235748,10737 -71634,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C,0,0.105356075,27731 -71649,O=C(c1ccc2c(c1)OCO2)C1CCCN(CC2CCCCC2)C1,0,0.16233145,23395 -71655,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(OCc2ccccc2)cc1,0,0.26107246,14936 -71663,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H]1CO,0,0.1880613,21116 -71664,CCCCc1ncc(CN2CCC(CC3CCCCO3)(C(=O)OCC)CC2)[nH]1,0,0.20339586,19677 -71665,O=C(CCC1CCCN(Cc2ccncc2)C1)NCc1ccc(F)c(F)c1,0,0.11487978,27165 -71674,Cc1nc2nc(C)c(CCC(=O)NC3CCCCC3)c(C)n2n1,0,0.23189816,17185 -71675,Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)nn1C,0,0.39037552,7541 -71681,CC(C)NC(=O)C1CCN(C2CCN(Cc3nc(C(C)C)cs3)CC2)CC1,0,0.22184896,18044 -71687,Cn1cc(CN2CCC(C(=O)N3CCCCC3)CC2)c(-c2ccccc2F)n1,0,0.21614257,18538 -71688,CSc1ncc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cn1,0,0.23340507,17057 -71697,CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)[nH]2)CC1,0,0.23034324,17308 -71702,O=C(O)CCc1nn2c3ccccc3nc2n(Cc2ccccc2)c1=O,0,0.31740934,11114 -71705,O=C(Nc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCO2,0,0.307124,11708 -71712,Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1,0,0.32791075,10496 -71717,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2c3c(nn2C)CCCC3)C1,0,0.059631716,29319 -71718,O=C1CN(c2nc3nonc3nc2N2CCCCC2)CCN1,0,0.3251091,10645 -71724,COCc1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)o1,0,0.21910955,18288 -71726,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.11872297,26909 -71727,CCc1nc(C)ccc1OCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.2866598,13042 -71728,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)N3CCC[C@@]123,0,0.35424852,9194 -71729,CCCN1CCC(NC(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)CC1,0,0.17596978,22217 -71731,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnn(CC)c2)CC1,0,0.15038928,24517 -71732,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NC(c1cccnc1)C(F)(F)F,0,0.08028589,28820 -71733,Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.12185127,26706 -71734,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F,0,0.07553236,28969 -71756,CCN1CCN(CC(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1,0,0.14299713,25136 -71761,CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCN(C(C)=O)CC2)CC1,0,0.1841056,21493 -71766,CC(C)CCN1CCN(C/C=C/c2ccco2)CC1CCO,0,0.2614344,14914 -71767,COc1ccc(-n2cc(CN3CCCC3)c(-c3cccc(F)c3)n2)cc1,0,0.42388776,6268 -71768,Cc1cccn2c(CN(C)CC3CCCCO3)c(C(=O)N3CCCCC3)nc12,0,0.14532828,24946 -71769,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1,0,0.11483,27168 -71770,Cc1cccn2c(CN3CCSCC3)c(C(=O)N3CCOCC3)nc12,0,0.15953802,23669 -71777,O=C(NNc1nc(=O)c2cccnc2s1)c1ccccc1O,1,0.68672,1072 -71787,Cc1sc(N(C(=O)CCc2ccccc2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1,0,0.31792337,11083 -71788,O=C(O)c1cccc(CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c1,0,0.3764762,8121 -71791,O=c1[nH]c(SCCOc2cccc3ccccc23)nc2ccccc12,0,0.41274995,6678 -71811,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2cccs2)cc1,0,0.37381557,8245 -71819,O=c1[nH]c(/C=C2\C=Nc3ccccc32)c(O)n1Cc1ccccc1F,0,0.5067405,3943 -71825,Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1,0,0.36656883,8576 -71831,Nc1[nH]c(=S)nc2nc(-c3ccccc3)c(-c3ccccc3)nc12,0,0.7608352,489 -71832,Nc1nc(N)c2ncc(C(=O)CCc3ccccc3)nc2n1,0,0.49410895,4265 -71836,Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,0,0.39700133,7282 -71855,Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccccn3)cc2)cc1,0,0.25425795,15441 -71865,Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1,0,0.2796882,13536 -71895,O=C(N1CCCC1)C12CC3CC(C1)CC(C(=O)N1CCCC1)(C3)C2,0,0.2511184,15662 -71899,O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1,0,0.25564986,15341 -71917,O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12,0,0.45472187,5379 -71925,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)s1,0,0.33330938,10187 -71931,O=C(NCCc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1,0,0.24119672,16398 -71955,O=C(CSc1nnnn1C1CCCC1)N1CCOCC1,0,0.095630266,28223 -71959,CCOC(=O)Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)s1,0,0.28457475,13195 -71992,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)s1,0,0.3010993,12080 -72004,Cn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1ccc(NS(C)(=O)=O)cc1,0,0.120843835,26769 -72008,O=C(Cc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1,0,0.2530721,15512 -72011,Cc1ccc(-n2c(=O)[nH]c3ncccc3c2=O)cc1,0,0.3982193,7237 -72024,O=C(NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1)c1cncc(Br)c1,0,0.35544267,9116 -72032,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CCCCC1,0,0.16373278,23269 -72044,CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1,0,0.54877204,3031 -72046,Nc1[nH][nH]c(=O)c1N=Nc1ccc2c(c1)OCO2,0,0.35080728,9336 -72058,Oc1[nH]c2ccccc2c1N=Nc1nncc2ccccc12,0,0.60876846,2025 -72062,N#CCC(=O)N/N=C/c1ccc(SCC(=O)Nc2ccccc2)o1,0,0.36815387,8503 -72069,Cc1cccc(C)c1NC(=O)C1(N(C(=O)c2ccccn2)c2ccc(O)cc2)CCCCC1,0,0.45675308,5313 -72079,O=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1NCc1cccnc1,0,0.04803541,29456 -72095,CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O,0,0.2900214,12772 -72097,O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24091452,16423 -72107,COc1cccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c1O,0,0.663603,1298 -72128,O=c1[nH]cnc(O)c1C(c1ccc2c(c1)OCO2)c1c(O)nc[nH]c1=O,0,0.37672284,8111 -72130,Nc1nonc1OCCCCOc1nonc1N,0,0.29103944,12703 -72131,Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2,0,0.39976066,7172 -72137,O=c1c(Cl)c(NC2CC2)cnn1-c1ccccc1,0,0.2955106,12405 -72138,c1ccc2c(N3CCCCC3)nc(N3CCOCC3)nc2c1,0,0.33951706,9863 -72174,CCOc1ccc(N/C(N)=N/c2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1,0,0.31397304,11307 -72183,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,0,0.30016512,12145 -72184,O=c1[nH]c(/C=C\c2cccs2)nc(O)c1[N+](=O)[O-],0,0.6195927,1856 -72201,CCc1nnc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)s1,0,0.102988474,27860 -72204,O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O,0,0.24510676,16111 -72210,CC1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccco3)c2)CC1,0,0.11280015,27299 -72243,O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccco1,0,0.2786663,13610 -72257,O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1cccc3ccccc13)C2=O,0,0.6400448,1560 -72261,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1cccs1,0,0.27448517,13916 -72264,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nccs1,0,0.12631074,26384 -72279,CCN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1,0,0.13891403,25476 -72286,C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)C1C2CCCCC21,0,0.15037602,24519 -72288,O=C(Nc1cccc(NC(=O)C2CCCO2)c1)c1ccco1,0,0.1342007,25831 -72290,O=C(NC1CCCC1)C(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1cccs1,0,0.094182275,28287 -72292,CCN(Cc1ccccc1)Cc1nnnn1Cc1ccccc1,0,0.27879173,13595 -72300,CCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1,0,0.44039506,5793 -72305,CC1=CC(C)C(C(=O)O)C(C(=O)N2CCN(C)CC2)C1,0,0.18682443,21242 -72323,O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1,0,0.32178074,10847 -72331,O=C(N/N=C/c1ccc2cccnc2c1)c1ccco1,0,0.71278256,830 -72333,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1,0,0.4034555,7029 -72361,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2,0,0.19025892,20928 -72366,O=C(Nc1nnc(Cc2ccccc2)s1)c1cnccn1,0,0.28634712,13071 -72369,O=C(CCSc1ccccc1)NC1CCCCCC1,0,0.23662938,16785 -72376,CC(=O)Nc1ccc(-c2csc(NC=C3C(=O)OC(C)(C)OC3=O)n2)cc1,0,0.6070405,2048 -72379,CCn1c(CCCCc2n[nH]c(=S)n2CC)n[nH]c1=S,0,0.12546405,26447 -72394,O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccs1,0,0.42899597,6105 -72404,CN(/C=C/c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)c1ccccc1,0,0.4259293,6196 -72405,C/C(=N\NC(=O)c1cc(C(C)(C)C)[nH]n1)C12CC3CC(CC(C3)C1)C2,0,0.2477868,15908 -72415,Nc1ccnn1Cc1ccncc1,0,0.13211851,25984 -72416,O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12,0,0.5051883,3982 -72454,COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1cccnc1)=N2,0,0.6756464,1180 -72457,CS(=O)(=O)N(CC(=O)NN=C1CCCCCC1)c1ccc(Oc2ccccc2)cc1,0,0.33890268,9892 -72459,COc1ccc(N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.5980918,2171 -72468,Cc1nnc(SCc2cc(=O)[nH]c(=S)[nH]2)s1,0,0.1790452,21953 -72472,CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1,0,0.24265476,16299 -72485,Cc1cc(-c2nnc(SCC(=O)Nc3ccccn3)o2)no1,0,0.1446514,25004 -72486,CSc1nsc(SCC(=O)N2CCCCC2)n1,0,0.145021,24975 -72494,Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.17371185,22405 -72496,COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C/N(C)C,0,0.49520048,4226 -72501,O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1,0,0.39030865,7545 -72505,O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1,0,0.5989508,2158 -72512,COc1ccc(Nc2nc(C(=O)N(CCO)Cc3ccccc3)cs2)cc1,0,0.40865117,6831 -72514,O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1N1CCOCC1,0,0.18421124,21481 -72520,Cn1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)n1,0,0.14082943,25306 -72532,CC1(C)Cc2cccc(OCC(=O)NCCOc3ccccc3)c2O1,0,0.225731,17698 -72563,CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)C12,0,0.16669878,23023 -72581,Cc1cc(C)nc(SCC(=O)Nc2nonc2N)n1,0,0.23193535,17180 -72585,S=C(NCCCN1CCOCC1)NC1CCCC1,0,0.33317143,10199 -72590,Cc1cccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)n1,0,0.45773074,5283 -72607,CC1(C)CC(=O)C(C2c3ccccc3S(=O)(=O)c3ccccc32)C(=O)C1,1,0.3264849,10572 -72609,COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1,0,0.50705135,3932 -72651,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1471853,24789 -72664,Oc1ccc2ccccc2c1C=NC1CCCCC1,0,0.6775326,1165 -72669,CN1C(C(=O)c2ccccc2)=C(N)c2ccccc2S1(=O)=O,0,0.394176,7389 -72685,O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12,0,0.23373613,17028 -72704,O=C(Cc1ccccc1)NCC(=O)OC(c1ccccc1)c1ccccc1,0,0.21406421,18730 -72715,O=C1CCC(=O)N1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O,0,0.23153593,17202 -72733,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)o1,0,0.21599281,18552 -72740,Cc1cc(C)nc(SCC(=O)Nc2ccnc3ccccc23)n1,0,0.36168015,8841 -72759,CC1(C)CC(NC(=O)CSc2ccccc2)CC(C)(C)N1,0,0.1842635,21473 -72788,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(N2C(=O)CCC2=O)cc1,0,0.49088195,4364 -72792,COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1,0,0.6770694,1170 -72796,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccnc1)c1cccs1,0,0.15970837,23651 -72801,O=C(c1ccccc1SCc1ccccc1)N1CCCCCC1,0,0.16197029,23435 -72830,COc1ccc(OC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,0,0.074245565,29003 -72833,CN1CCN(NC(=S)NC2CCCC2)CC1,0,0.43706182,5879 -72834,COc1ccccc1NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1,0,0.47794154,4719 -72841,O=C(NC(=S)N(CC1CCC1)CC1CCCO1)c1cccc([N+](=O)[O-])c1,0,0.24645962,16010 -72850,C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S,0,0.40093908,7120 -72852,CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C12,0,0.17738129,22090 -72857,O=C(CCc1ccccc1)NN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.10062313,27973 -72863,O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F,0,0.20310162,19714 -72873,S=C(NCc1ccncc1)NC1CCCCC1,0,0.2439225,16197 -72875,Cn1c(=O)c2c(ncn2CC(=O)N2CCN(C(=O)c3ccco3)CC2)n(C)c1=O,0,0.057354283,29354 -72902,O=C(NCC1CCCO1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.25479046,15397 -72928,Cc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)o1,0,0.7733829,420 -72929,Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O,0,0.08091359,28793 -72930,O=C1NN=C(CSc2n[nH]c(=S)s2)CS1,0,0.2260714,17672 -72941,N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C12C(=O)Nc1ccccc12,0,0.2700783,14237 -72949,O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1,0,0.4238916,6267 -72951,O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2,0,0.5307735,3396 -72956,O=C(N/N=C/c1cccnc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.3239301,10708 -72957,COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,0,0.49367344,4275 -72965,Cc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.18701749,21220 -72976,Cc1ccc(S(=O)(=O)NNC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1,0,0.4288165,6110 -72978,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nn1,0,0.31184632,11433 -72979,O=C(O)C1CSC(c2ccco2)N1,0,0.22132306,18096 -72982,Cc1occc1C(=O)NNC(=O)c1ccc(Br)o1,0,0.18283814,21601 -72991,O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1cccs1,0,0.39797002,7248 -72993,O=c1nc2cccc3c2=c(/c1=C(\O)c1ccccc1)c1ccccc1c3=O,0,0.6784311,1152 -73000,O=C(CSc1ncnc2nc[nH]c12)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,0,0.21734796,18436 -73012,Cn1c(=O)c(NC2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2,1,0.7750274,411 -73014,O=C(Cn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=O)N1CCOCC1,0,0.21359037,18770 -73016,O=c1oc2ccccc2c(Nc2cccc3cccnc23)c1[N+](=O)[O-],0,0.7725738,421 -73019,On1nnc2c3ccccc3c3ccccc3c21,0,0.54268086,3160 -73020,CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21,0,0.32728547,10530 -73031,N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])o1,0,0.8189561,213 -73037,O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.40958375,6792 -73042,OC[C@@H](O)C1OC2NC(=S)OC2C1O,0,0.19883052,20118 -73043,COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1O,0,0.4635382,5109 -73045,O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccs1,0,0.23843275,16642 -73051,O=C(N/N=C/c1ccccc1OC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1,0,0.5269945,3482 -73052,O=C(CN1C(=O)CCC1=O)NNc1ccc2ccccc2c1,0,0.25106236,15667 -73055,Nc1ccc(NC2C[C@@H](C(=O)O)NC2=O)cc1,0,0.15712146,23894 -73064,COc1ccc(NC(=S)Nc2ccc3snnc3c2)cc1,0,0.3974328,7272 -73069,COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)cc1,0,0.19078243,20873 -73101,C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S,0,0.5726345,2621 -73104,COc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.30368742,11923 -73118,COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1,0,0.62220293,1815 -73148,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1,0,0.5900354,2299 -73150,CN(c1ccccc1C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1,0,0.3050404,11838 -73172,CCCN1CCN(c2ncnc3scc(C4COc5ccccc5O4)c23)CC1,0,0.5016507,4059 -73198,O=C1C2C3C=CC(C2C(=O)N1c1nccs1)C1C(=O)N(c2nccs2)C(=O)C31,0,0.19076702,20874 -73201,O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCc1ccco1,0,0.53631026,3291 -73215,Cn1cccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.30827788,11637 -73216,Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1N1CCOCC1,0,0.4518197,5464 -73219,COc1ccc(CCNC(=O)CCn2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1OC,0,0.04725362,29466 -73225,O=C(CCCn1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O)NCC1CCCO1,0,0.12832926,26245 -73229,Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1,0,0.69136447,1017 -73235,N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1,0,0.21030378,19093 -73267,Cn1c(O)c(C=NC2CCCCCC2)c(=O)[nH]c1=S,0,0.13756599,25573 -73277,O=C(NCC1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1,0,0.2833586,13296 -73281,O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)NCC1CCCO1,0,0.1346132,25795 -73282,O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccn2)CC1,0,0.17611326,22200 -73288,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,0,0.11632731,27063 -73290,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCCCCC1,0,0.15407044,24187 -73291,CC1CCCN(C(=O)c2ccc3c(=O)n(C4CCCC4)c(=S)[nH]c3c2)C1,0,0.07352343,29018 -73292,COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1OC,0,0.12221003,26685 -73298,COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)ncn1,0,0.22278972,17944 -73302,Cc1nn(C)c(C)c1Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-],0,0.15806833,23790 -73312,Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2,1,0.5077898,3916 -73326,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccccn1,0,0.1077087,27596 -73327,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CC1,0,0.098171085,28101 -73328,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCCC1,0,0.09979053,28014 -73336,O=C(NNC(=O)C1CCC(C(=O)NNC(=O)c2cccs2)CC1)c1cccs1,0,0.09367824,28308 -73348,Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12,0,0.31274807,11381 -73352,O=C(CCC1CCCN(C2C3CC4CC(C3)CC2C4)C1)NCc1ccc(F)c(F)c1,0,0.20437202,19600 -73356,S=C(NC1CCCCC1)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.531627,3374 -73357,S=C(NCCc1ccccc1)NC1CC2CCC(C1)N2Cc1ccccc1,0,0.5000672,4104 -73368,O=c1cc(CN2CCN(c3ccccn3)CC2)nc2sccn12,0,0.19553898,20414 -73389,O=C(CSc1nc(-c2ccccc2)ns1)N1CCOCC1,0,0.056212887,29372 -73393,CCSc1nnc(NC(=O)CSC2=NCCS2)s1,0,0.22526623,17731 -73394,COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN=C3c3ccccc3)c(=O)oc12,0,0.55806303,2870 -73397,c1ccc2c(NC3C4CC5CC(C4)CC3C5)nc(N3CCOCC3)nc2c1,0,0.3205646,10923 -73410,Cc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)o1,0,0.19619803,20346 -73431,COc1ccccc1Cn1c(SCC#N)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O,0,0.21965432,18231 -73472,CCOC(=O)N1CCC(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1,0,0.123245165,26620 -73474,COC(=O)c1sccc1NC(=O)CSCCc1ccccn1,0,0.07957567,28842 -73475,CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1,0,0.47192353,4882 -73493,O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc(O)cc1,0,0.58391726,2400 -73499,O=C(NCCCN1CCOCC1)c1cccnc1SCc1ccccc1Cl,0,0.19653922,20310 -73500,O=C(NCCN1CCOCC1)c1cccnc1SCc1ccccc1Cl,0,0.17305408,22455 -73510,O=C(NCCc1ccccc1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.19009258,20944 -73524,O=C(NC(=S)NCc1ccncc1)c1ccccc1,0,0.15774766,23825 -73527,CCC(C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S,0,0.37070423,8375 -73528,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.35526007,9127 -73540,CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1cnc[nH]1,0,0.19424182,20547 -73541,CN(CC(=O)NC1CCCCCCC1)S(=O)(=O)c1cnc[nH]1,0,0.19424182,20548 -73542,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cnc[nH]1,0,0.19424182,20549 -73562,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,0,0.24315049,16265 -73573,S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccncc1,0,0.10179155,27916 -73575,O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1,0,0.32212365,10828 -73589,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccncc1,0,0.08042555,28809 -73592,Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCSCC2)cc1C,0,0.28422835,13220 -73598,COc1ccc(CCNC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.16443072,23217 -73604,O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccs2)CC1,0,0.24174106,16362 -73607,Nc1nc(SCC(=O)c2cc3ccccc3o2)n[nH]1,0,0.28377324,13257 -73611,CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cccs1,0,0.31482783,11259 -73616,O=C(N/N=C/c1ccco1)c1cc(=O)[nH]c2ccccc12,0,0.5779684,2515 -73624,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCC2CCCO2)n1,0,0.43631577,5900 -73625,CCOc1ccc(Oc2nc(N(CC)CC)nc(N3CCOCC3)n2)nn1,0,0.27778208,13676 -73628,CC(=O)N1CCN(Cc2nc3cc(NC(=O)NC4CCCCC4)ccc3n2C)CC1,0,0.16135767,23492 -73631,CC1=N/C(=C/c2ccco2)C(=O)O1,0,0.5932169,2242 -73633,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCO1,0,0.18518795,21391 -73637,CCOC(=O)c1sc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)nc1C,0,0.07841046,28881 -73646,O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccccc1,0,0.8026154,269 -73649,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.28161585,13416 -73650,O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.36915988,8450 -73651,O=C(Nc1nnc(-c2ccco2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.44731417,5585 -73660,Cc1c(CNCCC2=CCCCC2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.1384839,25514 -73669,O=C(OCc1nc2ccccc2s1)c1cccc(N2C(=O)CCC2=O)c1,0,0.22166929,18068 -73677,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)C3CCCC3)C2)cc1,0,0.17060675,22677 -73678,Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)n1,0,0.47484377,4805 -73679,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,0,0.20187809,19837 -73682,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1C,0,0.31359023,11332 -73683,O=C(O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(OC2CCCC2)cc1,0,0.23181708,17190 -73684,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccccc1,0,0.21752468,18422 -73709,O=C(CN1CCN(Cc2ccccc2)CC1)NCCNc1ccc([N+](=O)[O-])cn1,0,0.25749844,15207 -73716,CN1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1,0,0.31905967,11017 -73732,Cc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)o1,0,0.105658524,27714 -73735,O=C(Nc1nnc(-c2ccncc2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.30340648,11936 -73742,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N(CCc1ccncc1)C(C)C)C(=O)CO2,0,0.07661558,28934 -73743,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)cc13)CCCC2,0,0.09510127,28244 -73747,O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)N1CCCC1,0,0.20140472,19887 -73748,COc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4nc3C)C2)cc1OC,0,0.43911773,5829 -73749,COc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)NCC2CCCO2)c1OC,0,0.16494353,23179 -73756,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CS1,0,0.41122127,6736 -73764,Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,0,0.09622692,28197 -73770,O=C(Nc1nnc(C2=COCCO2)o1)C1CCCCC1,0,0.1603404,23596 -73779,CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)Cc1ccccc1,0,0.2040667,19624 -73791,O=C(O)c1ccccc1CSc1nc2ccccc2n1Cc1ccccc1C(=O)O,0,0.19122526,20840 -73802,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1,0,0.36765507,8515 -73804,CC1CCCC(C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)o1,1,0.26928625,14294 -73805,CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.10574444,27711 -73825,CC1=C(c2ccccc2)[N+](=O)C2(CCCCC2)N1[O-],0,0.059087854,29329 -73829,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.21467824,18669 -73831,CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CCCC3)c2c1,0,0.36290023,8779 -73834,O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.3198143,10966 -73835,CN1C(=O)CS/C1=N\NC(=O)COc1cccc2cccnc12,0,0.49655643,4184 -73837,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.13846463,25516 -73845,O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1,0,0.29424742,12496 -73850,CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1,0,0.24058221,16455 -73857,CCC(=O)N(CCC(c1ccc(C)cc1)c1ccco1)Cc1ccco1,0,0.2521121,15584 -73858,COc1ccc(N2C(=O)C(Cl)=C(Oc3cccc(OC)c3)C2=O)cc1,0,0.5405655,3203 -73873,O=C(NN1CCCCC1)c1cccc2ccccc12,0,0.31882167,11038 -73876,O=C1c2cccc3cccc(c23)C(=O)N1CCCc1n[nH]c(=S)n1-c1ccccc1,0,0.49238813,4319 -73889,O=C(CSc1nnc(-c2ccncc2)o1)NC1CCCCC1,0,0.100816034,27964 -73891,Cc1cc(C)n(CCN(C)c2nc3nonc3nc2NC2CC2)n1,0,0.25651246,15286 -73912,N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccn1,0,0.56845105,2694 -73915,Cc1cc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)no1,0,0.20682046,19368 -73931,O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1[N+](=O)[O-],0,0.33183607,10280 -73941,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1,0,0.64655674,1483 -73942,O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1,0,0.60035163,2142 -73971,CSc1cccc(NC(=S)N2CCC(N(C)C3CCCCCC3)CC2)c1,0,0.21314405,18818 -73977,COc1ccc(Nc2ccc(NC(=S)NCc3ccco3)cc2)cc1,0,0.49046895,4381 -73981,CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1,0,0.21276423,18854 -73984,CCN(CC)CCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O,0,0.3208727,10901 -73985,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccco1,0,0.283687,13265 -73990,O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1,0,0.20979525,19139 -73998,O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.11011266,27465 -74004,COc1ccc(C(=O)NC(=S)NNC(=O)CNC(=O)C2CCCCC2)cc1,0,0.20230259,19793 -74005,CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=S,0,0.42352298,6282 -74006,Nc1c2c3c(sc2nc(=O)n1N)CCCC3,0,0.5252695,3521 -74011,O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccn1,0,0.46942657,4954 -74013,O=c1c2sc3ccccc3c2[nH]c(=S)n1CCN1CCOCC1,0,0.15948218,23672 -74015,Cc1ccc(C)c(Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1,0,0.3711883,8347 -74018,Cc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1,0,0.2003141,19975 -74021,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,0,0.31035033,11516 -74025,CC(=O)c1c(N2CCN(c3ccccn3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.4286774,6117 -74027,O=C(c1ccco1)N1CCN(C(=S)NC2CCCC2)CC1,0,0.2931199,12556 -74028,CC(C)Sc1nc2c([nH]1)c(=N)ncn2Cc1ccccc1,0,0.19642061,20323 -74030,O=C(NCCCN1CCCC1=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12,0,0.25979796,15026 -74038,O=C(c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)N1CCOCC1,0,0.39822763,7236 -74043,C=CCc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc12,0,0.35048255,9347 -74045,COc1cc2c(cc1OC)C1=C(C#N)CCC(=NC(=O)c3ccco3)N1CC2,0,0.49883708,4130 -74049,Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cnn1-c1ccccc1,0,0.16174777,23448 -74052,Cc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1,0,0.46167994,5176 -74059,CN1CCN(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.3660921,8597 -74064,S=C(NCCN1CCOCC1)NC1CCCC1,0,0.30017027,12143 -74073,S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.22989304,17352 -74087,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1,0,0.25203,15593 -74091,O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.14798556,24718 -74092,O=C(NNC(=O)C1CCCN(S(=O)(=O)c2cccc(F)c2)C1)C1CC1,0,0.06956072,29110 -74094,O=C(O)c1ccccc1SC1CC(=O)N(c2cccc3ccccc23)C1=O,0,0.3074622,11689 -74109,O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.20154938,19871 -74112,CC(=O)c1cccc(NC(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)c1,0,0.083026454,28724 -74117,Cn1cnnc1Sc1nc([N+](=O)[O-])nn1C,0,0.1805145,21807 -74122,O=C(COCC(=O)N1CCOCC1)N1CCOCC1,0,0.07731823,28915 -74132,O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1,0,0.14294821,25146 -74146,O=C(NCCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.20390539,19635 -74160,Nc1nonc1N/N=C/c1c(O)ccc2ccccc12,0,0.83572084,170 -74168,Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C,0,0.3674839,8528 -74172,Cc1c(CNC(=O)c2c([N+](=O)[O-])cnn2C)cnn1C,0,0.26401114,14694 -74174,COc1ccc(NC2(c3ccccc3)OC(=O)c3ccccc32)cc1,0,0.6049928,2074 -74175,O=C1NC2(CCCC2)Oc2ccccc21,0,0.31072786,11493 -74184,O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1)N1CCOCC1,0,0.049404304,29443 -74198,S=C(NC12CC3CC(CC(C3)C1)C2)N1CCOCC1,0,0.2165895,18495 -74211,O=C(NCc1ccccc1)NCc1cccs1,0,0.28060934,13478 -74220,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2-c2ccccc2)n1,0,0.091521025,28403 -74223,O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1,0,0.42441148,6248 -74256,S=C1NCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCCOCC2,0,0.20552544,19495 -74258,O=C(CNCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,1,0.3840108,7817 -74262,COc1ccc(NC(=S)N(CCCN2CCCCCC2)Cc2cccs2)cc1,0,0.26918212,14301 -74274,COCc1cc(C)[nH]c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.1696537,22759 -74293,CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1,0,0.290781,12722 -74298,Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1Br,0,0.1863262,21278 -74326,COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)c(O)c1,0,0.5123351,3815 -74328,O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22955932,17384 -74337,CN(c1c[nH]c(=O)[nH]c1=O)C1CCCCC1,0,0.20377389,19645 -74339,Cc1cc(C)c2c(=O)[nH]c(SCC(=O)N3CCOCC3)nc2n1,0,0.043967128,29486 -74341,CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)s1,0,0.64726824,1471 -74343,COCCNC(=O)Cn1cc(/C=N/NC(=O)c2ccc(Oc3ccc(O)cc3)cc2)c2ccccc21,0,0.63906044,1578 -74358,CC1=NN(C(=O)COc2ccccc2)C(O)(c2cccnc2)C1,0,0.17221096,22532 -74363,Cc1ccc(NC(=O)C2(N3CCC3=O)CCCCC2)cc1,0,0.19261971,20707 -74372,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccco1,0,0.35191536,9290 -74375,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)c1ccccn1,0,0.25829265,15140 -74376,C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=NCc1ccccc1,0,0.66900146,1239 -74390,CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.2523599,15564 -74412,O=C(COc1cccc2ccccc12)N/N=C/c1ccncc1,0,0.5648724,2757 -74424,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccco1,0,0.25953874,15049 -74427,c1ccc(CC(NCc2ccco2)c2ccccc2)cc1,0,0.34679013,9505 -74431,CC1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1,0,0.2702295,14224 -74433,CN(C)c1nc(N(C)C)nc(N2CC(=O)N(c3ccccc3)C2=N)n1,0,0.3779236,8073 -74442,N#Cc1c[nH]n2c(=O)c3c(nc12)CCC3,0,0.33816928,9929 -74465,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1,0,0.26807502,14390 -74484,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2ccc(F)c(F)c2)C1,0,0.26957634,14278 -74489,O=C(O)c1cccc(CN2C(=O)SC(Nc3cccc4ccccc34)C2=O)c1,0,0.20514593,19532 -74493,O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccnc1,0,0.20445856,19592 -74494,Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.1787945,21977 -74504,COc1ccc(C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1,0,0.8280826,188 -74508,O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.06659014,29172 -74526,O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.23958296,16528 -74528,O=C(NCc1ccccc1)c1ccccc1C(=O)c1ncc[nH]1,0,0.21432999,18706 -74539,O=C(CN(CC1CCCO1)C(=O)c1nsc(Cl)c1Cl)NC1CCCC1,0,0.11771214,26965 -74543,CCOC(=O)N1CCN(C(=O)Cc2cccc3ccccc23)CC1,0,0.29577345,12390 -74545,Cc1cc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)ccc1-n1cnnn1,0,0.30560252,11805 -74558,O=C(NNC(=S)NCC1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.28148863,13423 -74564,Cn1c(C(=O)NC2CC2)cc(=O)n(C)c1=O,0,0.09763538,28128 -74565,O=C(NCc1cccnc1)c1nc(-c2cccs2)no1,0,0.26320365,14752 -74567,CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1,0,0.09263715,28353 -74568,O=C(NCc1ccccn1)c1nc(-c2cccs2)no1,0,0.22936243,17397 -74572,O=C(NCc1ccncc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.12547651,26445 -74587,CCOC(=O)c1sc(=NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n(C)c1C,0,0.56941473,2672 -74588,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)no1,0,0.24168019,16363 -74592,O=C(N/N=C/c1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.43738583,5869 -74596,Cn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.29646373,12356 -74599,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.26145476,14911 -74600,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.33872712,9903 -74603,CCn1cc(C(=O)NCCCN2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.2931174,12557 -74604,CCn1cc(C(=O)NCCCN2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.33674568,10011 -74607,CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1Cl)C(=O)CO2,0,0.1656363,23111 -74611,Cc1ccc(C2=NN=C(NC(=O)CSc3nncn3C)SC2)cc1,0,0.2041062,19621 -74613,O=C(NCc1cccnc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.17737487,22092 -74614,O=C(NCc1ccncc1)c1nc(-c2cccs2)no1,0,0.2212074,18108 -74618,Cc1cc(=O)n2c3ccccc3n(CC(O)CNCc3ccccc3)c2c1C#N,0,0.5921207,2264 -74634,Cc1c(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c(=O)n(-c2ccccc2)n1C,0,0.5860792,2365 -74662,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21,0,0.075814314,28954 -74671,Cc1ccc2oc(-c3ccc(NC(=O)c4ccncc4)cc3O)nc2c1,0,0.63283277,1667 -74674,Cc1ccc(N(Cc2ccc(C(=O)NCC3CCCO3)cc2)S(C)(=O)=O)cc1C,0,0.3145299,11277 -74679,O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1)Nc1ccccc1Cl,0,0.29629278,12367 -74689,O=C(/C=C/c1ccccc1)Oc1ccccc1C(=S)N1CCOCC1,0,0.45442662,5390 -74698,CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(NC(=O)c2ccccn2)cc1,0,0.27452537,13912 -74703,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c(O)ccc2ccccc12,0,0.40021306,7154 -74723,Cn1c2ccccc2c2n[nH]c(=O)nc21,0,0.33797586,9938 -74729,Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCCCC2)cc1,0,0.27744886,13706 -74730,O=C(Nc1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)c1cccs1,0,0.14205965,25205 -74755,O=C(NC1CCNCC1)C1CC1,0,0.2835975,13273 -74760,Nc1cc(=O)[nH]n1C1CCCCC1,0,0.24109973,16408 -74764,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1,0,0.21280077,18846 -74776,COc1ccc(NC(=S)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.31986278,10963 -74779,O=C(CCS(=O)(=O)CCN1CCOCC1)NCNC(=O)CCS(=O)(=O)CCN1CCOCC1,0,0.1951662,20454 -74787,COc1ccc(Cn2nnnc2CN2CCCCCC2)cc1,0,0.21514463,18633 -74788,CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCCC(C)C1,0,0.09287182,28343 -74789,COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(C)cc2)cc1,0,0.18861635,21059 -74818,Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)CN3CCCC(C)C3)cc2c1,0,0.2904776,12742 -74819,COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCC3CCCO3)cc2c1,0,0.26092875,14952 -74821,COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1OC,0,0.77864426,389 -74827,CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.6151852,1919 -74829,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1cccs1,0,0.19080612,20872 -74830,Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(C)c2ccccc12,0,0.43605056,5909 -74842,O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1,0,0.15689401,23912 -74867,O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2cccc3nonc23)C1,0,0.28002447,13520 -74872,Cc1cc(C)c(C(=O)N2CCCC(CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c(=O)[nH]1,0,0.25989592,15019 -74877,O=C(NCCc1ccccc1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.26293594,14776 -74891,OCCC1CN(Cc2c(O)ccc3ccccc23)CCN1CCc1ccccc1,0,0.38556233,7748 -74892,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NCCCc2cccnc2)CC1,0,0.1645421,23205 -74908,S=C(NCCOCCOCCNC(=S)Nc1ccccc1)Nc1ccccc1,0,0.25278908,15528 -74912,O=C(NC1CCCCC1)N1CCCC(CNS(=O)(=O)Cc2ccccc2)C1,0,0.22867012,17457 -74913,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NC2CCCCCC2)CC1,0,0.21521239,18626 -74914,CC(Cc1cccnc1)NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1,0,0.16410188,23241 -74920,O=P(COCCOCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.16531123,23144 -74925,O=C(COc1ccccc1)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.16842076,22864 -74926,O=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2,0,0.5400025,3215 -74933,O=C(C1CCCO1)N1CCN(c2ccccn2)CC1,0,0.16234162,23394 -74946,CCN1CCN(CCCNC(=O)C(=O)c2c(C)[nH]c3ccccc23)CC1,0,0.3378724,9944 -74948,Cc1cc(NC(=O)CN2C(=O)CCSc3ccccc32)no1,0,0.062263817,29258 -74956,O=C(CCc1ccccn1)N1CCCC(CNS(=O)(=O)c2cccs2)C1,0,0.2713334,14141 -74958,Oc1cccc(CCC2CCCCN2Cc2cn[nH]c2-c2ccc3c(c2)OCO3)c1,0,0.44677976,5599 -74967,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.20077358,19934 -74980,O=C(CNC(=O)OCc1ccccc1)NC1CCCCCC1,0,0.18708912,21213 -74985,Cc1ccc2ccccc2c1NC(=O)Cn1nnc(-c2cccnc2)n1,0,0.39053735,7532 -75002,COc1ccc(S(=O)(=O)NCC2CCCN(Cc3cccnc3)C2)cc1,0,0.22357193,17886 -75008,O=C(c1ccc2c(c1)OCCO2)N1CCCC(CNS(=O)(=O)c2cccs2)C1,0,0.3326981,10223 -75027,COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12,0,0.29772645,12285 -75035,O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCOCC1,0,0.13492174,25767 -75044,COc1ccc(/C=N/n2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C,0,0.2643616,14663 -75059,O=C(c1ccco1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.4130449,6666 -75060,O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1ccccc1,0,0.28979626,12783 -75062,CC(C)N1C(=O)CCC1C(=O)NCc1cccs1,0,0.16327529,23308 -75076,O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NC1CCCC1,0,0.19525933,20445 -75077,O=C(CN(C(=O)c1csnn1)c1cccc2ccccc12)NC1CCCC1,0,0.2722875,14083 -75078,O=C(CSc1nnc(-c2ccccc2)n1CC1CCCO1)N1CCCC1,0,0.120129414,26814 -75084,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1ccn[nH]1,0,0.16794655,22908 -75102,Cc1c(NC(=O)C2CCCCC2)cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.08051823,28803 -75130,CC(CCc1ccccc1)NC(=O)C(=O)N1CCOCC1,0,0.08357946,28705 -75149,O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCCCC1,0,0.19011371,20943 -75158,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CC1,0,0.16582681,23093 -75185,O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccn1,0,0.727344,714 -75189,Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)c1,0,0.69813544,953 -75199,COC(=O)N1C(c2ccccc2)C1c1ccccc1,0,0.31760412,11109 -75204,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccco1,0,0.14044997,25343 -75207,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)s1,0,0.5464303,3077 -75213,O=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl,0,0.33362365,10172 -75219,O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.41663823,6538 -75229,O=c1[nH]c2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2,0,0.29097486,12711 -75238,O=C1CCC(=O)N1OCCOc1ccc(Cl)c2ccccc12,0,0.3730182,8274 -75275,O=C(Nc1cccnc1)c1cc2cc(Br)ccc2oc1=O,0,0.4296659,6084 -75276,COC(=O)c1cc(C)sc1NC(=S)N1CCN(CCc2ccccc2)CC1,0,0.27751902,13698 -75286,O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C2CCCCC2)CC1,0,0.2622737,14836 -75293,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1,1,0.75999016,496 -75305,Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCC2)cc1,0,0.24953042,15786 -75306,CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1,0,0.4113104,6733 -75307,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)n1,0,0.14265557,25164 -75337,Cc1cc(OC(=O)C2CC2)c([N+](=O)[O-])c(=O)[nH]1,0,0.27009198,14236 -75339,O=S(=O)(c1ccc2ccccc2c1)N1CCN=C1SCc1cccnc1,0,0.24719095,15958 -75349,O=C(NCc1ccc2c(c1)OCO2)C(=S)N1CCOCC1,0,0.12606205,26398 -75360,CC(C)N(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)Cc1ccccc1,0,0.20804092,19286 -75385,CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CCN1CCOCC1)C(=O)CNC(=O)c1cccs1,0,0.12868226,26223 -75391,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,0,0.25849673,15122 -75412,O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccco1,0,0.267226,14464 -75414,CCc1nnc(NS(=O)(=O)c2ccc(N=CC3=C(O)CC(C)(C)CC3=O)cc2)s1,0,0.13693163,25620 -75431,N#C/C(=C\c1ccccn1)c1nc2ccccc2s1,1,0.53703815,3274 -75440,Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1,0,0.25653058,15284 -75443,Cn1c(SCC(=O)N2CCCC2)nc2cccnc21,0,0.13076293,26083 -75452,O=c1c2ccccc2nc(SCCN2CCOCC2)n1CCc1ccccc1,0,0.26251987,14815 -75455,O=C(Nc1nnc(C2CC2)s1)C1CCCO1,0,0.26884416,14326 -75456,O=C(NN=C1CCCCCC1)c1ccc2c(c1)OCO2,0,0.3986419,7216 -75468,Cc1cc(C)c2c(N)c(C(=O)NNC(=O)c3ccccc3)sc2n1,0,0.749472,562 -75474,COc1ccc(S(=O)(=O)NCC2CCCN(C(=O)CN3CCCCC3)C2)cc1,0,0.1320628,25986 -75494,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CC1,0,0.18710175,21209 -75497,CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1,0,0.21659647,18493 -75507,O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2,0,0.11868301,26913 -75509,O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.13271014,25946 -75510,CC1COC(C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1,0,0.1039082,27808 -75511,Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CC3)CC2)cc1,0,0.12469895,26501 -75517,c1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1,0,0.4374295,5867 -75525,Cc1c(N=C2N=C(NC(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.55752957,2884 -75528,O=C(NCCCN1CCCC1=O)C1CCCO1,0,0.12653789,26365 -75532,S=c1[nH]nc(CSCc2ccccc2Cl)n1C1CCCCC1,0,0.097288,28142 -75550,N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.34087,9803 -75566,CCCS(=O)(=O)N1CCN=C1SCc1cccc2ccccc12,0,0.37421495,8232 -75573,Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1,0,0.109451465,27505 -75577,Cc1c(N2C(=O)c3ccccc3C2(O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.57529414,2563 -75583,S=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.26032007,14990 -75589,O=C1COCCOCCOCC(=O)NCCN1,0,0.16962683,22762 -75593,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCOCC1,0,0.1052306,27739 -75597,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.15236163,24336 -75611,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(C2CCCCC2)CC1,0,0.17764625,22066 -75612,O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCC1,0,0.19594112,20378 -75618,CCOc1ccc(OCc2cccc(C(=O)N3CCCCCC3)c2)cc1,0,0.21412732,18724 -75619,Cc1cc(C)nc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c1,0,0.7133206,823 -75622,O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCCC1,0,0.18089633,21769 -75629,CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCC3)C(=O)C(=O)N21,0,0.19955169,20048 -75637,S=C(NC1CCCC1)NN1CCOCC1,0,0.31429502,11291 -75638,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.32101402,10888 -75643,Cn1c(N)c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(=O)n(C)c1=O,0,0.2773596,13713 -75654,O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1/C=N/Nc1ccccc1,0,0.17412479,22362 -75660,CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)n1,0,0.10828982,27566 -75663,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.2275108,17556 -75664,O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.22122309,18106 -75675,Nc1nc(SCn2nnc3ccccc3c2=O)n[nH]1,0,0.18484062,21421 -75688,NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2,0,0.34472328,9596 -75690,O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.28110588,13448 -75695,S=C(NC1CCCC1)NC1CCCC1,0,0.553479,2960 -75699,Cc1cc2oc(=O)cc(Cn3ncc(Cl)c(Cl)c3=O)c2cc1Cl,1,0.66081244,1321 -75713,NC(=O)C1(N2CCCCC2)CCN(C(=S)NC2CCCC2)CC1,0,0.44910356,5529 -75723,S=c1[nH]nc(-c2cc(-c3ccsc3)n[nH]2)n1-c1cccc2ccccc12,0,0.24355729,16230 -75726,Cc1c(NC(=O)c2ccco2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O,0,0.35475478,9159 -75727,N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccc2c(c1)OCO2,0,0.3784259,8048 -75732,COc1cccc(CNn2cn[nH]c2=S)c1OCc1ccccc1,0,0.14014918,25368 -75735,Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1NC(=O)c1ccco1,0,0.36936525,8436 -75747,O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.31210396,11417 -75749,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1,0,0.3698036,8414 -75754,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2ncsc2c1,0,0.23257162,17129 -75765,O=C(CSc1ccncc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.146436,24852 -75766,Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],0,0.68892044,1045 -75782,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12,0,0.13680561,25626 -75784,CCc1cccc2c(C(=O)CN3C(=O)NC(C)(c4cccc5ccccc45)C3=O)c[nH]c12,0,0.32645568,10576 -75785,O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]1,0,0.30803168,11650 -75787,CCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH]c1=O,0,0.5721075,2637 -75789,O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.23275724,17111 -75790,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(=O)[nH]c1,0,0.21108276,19010 -75817,O=c1[nH]n2c(-c3ccccc3)nc(O)c2c2ccccc12,0,0.67327124,1201 -75820,O=C(Nc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.33225304,10253 -75821,O=C(CCCCCNC(=O)c1ccccc1Br)N=Nc1c(O)[nH]c2ccccc12,0,0.23886587,16595 -75824,CSc1ccc(C2=C/C(=C3/SC(=S)NC3=O)c3ccccc3O2)cc1,0,0.77638316,400 -75825,Cn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,0,0.340683,9813 -75832,Cc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1,1,0.7324466,677 -75834,CCCn1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n[nH]c1=O,0,0.33126113,10310 -75836,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,0,0.3686413,8471 -75840,CC1(c2ccccc2)CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cccc1c32,0,0.58895797,2327 -75842,Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc2ccccc2c1,0,0.76130795,485 -75853,O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)Nc1cccc2ccccc12,0,0.20027488,19982 -75862,O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1cccc2ccccc12,0,0.26179203,14879 -75914,O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1,0,0.35360375,9220 -75934,Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1,0,0.34058416,9817 -75949,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1,0,0.19007544,20946 -75955,Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1,0,0.19616736,20355 -75957,Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1,0,0.31697446,11136 -75970,CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1,0,0.63794744,1592 -75975,Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c1,0,0.50330186,4022 -75981,O=C(Nc1ccc(Cl)cc1)Nc1nnc(/C=C/c2ccccc2)s1,0,0.5112421,3834 -75985,O=C(COc1cccc2ccccc12)N/N=C/c1ccccc1OCc1ccc(C(=O)O)cc1,0,0.3315541,10296 -75986,Cc1c(/C=N/NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1Cl,1,0.7636429,471 -75988,O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,0,0.66901934,1238 -75996,CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCOCC1,0,0.23761958,16708 -76009,O=S(=O)(c1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1)N1CCOCC1,1,0.63639224,1610 -76011,O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1,0,0.10934963,27508 -76016,N#Cc1ccc(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1,0,0.373794,8247 -76019,O=C(Nc1ncn[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17133366,22617 -76022,CSc1nc2nc3c(cc2c(=O)[nH]1)C(O)Oc1ccc(C)cc1-3,0,0.65207994,1414 -76030,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12,1,0.9431708,25 -76033,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccn2)nc2ccccc12,0,0.3625433,8801 -76038,O=c1[nH]cnc2c1N=C(c1cccc([N+](=O)[O-])c1)CC(c1ccccc1)N2,0,0.58503926,2378 -76042,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1c[nH]c2ccccc12,0,0.7352599,657 -76053,COc1ccc(CNC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccc(SC(F)F)cc2)cc1,1,0.16632289,23057 -76071,Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1,0,0.20414682,19619 -76088,COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2n[nH]c(N)n2)C3c2ccc(OC)cc2)cc1,0,0.6307107,1693 -76089,O=C(Nc1ncn[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10970932,27493 -76090,CCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CC3)cc2)cc1,0,0.28335318,13298 -76091,Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1,0,0.44299853,5714 -76094,CCC1(C)Cc2ccccc2-c2[nH][nH]c(=O)c21,0,0.3246245,10675 -76102,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08243838,28745 -76117,Cc1ccc(-n2c(O)c(C=Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3c2=O)cc1C,0,0.16966495,22755 -76118,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.08264068,28737 -76130,Nc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n[nH]1,0,0.14462705,25006 -76145,Cc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1-c1ccccc1,0,0.24071766,16443 -76152,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1,0,0.31155032,11450 -76159,COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3sc4cc(F)ccc4c3Cl)C2=O)cc(OC)c1OC,0,0.33823493,9924 -76192,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.33598453,10056 -76193,O=C(CC1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1ccncc1,0,0.06463793,29216 -76196,Cc1nc(SCC(=O)NNC(=O)c2cccs2)[nH]c(=O)c1C,0,0.0994747,28031 -76199,CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1,0,0.14972858,24574 -76201,CC(C)NC(=O)C1CCN(C2CCN(Cc3cn[nH]c3-c3ccccc3)CC2)CC1,0,0.1686509,22843 -76209,Cc1ccccc1C(=O)NNC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.12763372,26287 -76210,O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1,0,0.36390653,8708 -76213,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,0,0.2793892,13555 -76220,N#Cc1c(Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12,0,0.5818028,2451 -76225,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1,0,0.30385163,11915 -76234,Cc1cccn2c(CN3CCCN(C=O)CC3)c(C(=O)N(C)CCc3ccccc3)nc12,0,0.26403275,14690 -76246,O=C(Cc1ccccc1)NCCSC1CCCCC1,0,0.20869024,19228 -76267,O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)N1CCOCC1,0,0.5885145,2332 -76275,O=C(CSc1ccccc1)Nc1ccccc1C(=O)N1CCCC1,0,0.16779219,22918 -76279,COc1ccccc1N1C(=O)S/C(=C\c2cc(C)n(C)c2C)C1=O,0,0.63344336,1655 -76281,CCc1n[nH]c(=S)n1N=C1CCC(C)CC1,0,0.14901663,24642 -76295,Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O,1,0.33043304,10338 -76302,Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1C1CC1,0,0.37510473,8192 -76306,O=C(NCc1ccncc1)C(=O)NCc1ccco1,0,0.1659335,23083 -76313,O=c1sc2ccccc2c(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.5623564,2801 -76321,CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1,0,0.27233526,14079 -76328,CCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O,0,0.2972449,12306 -76347,O=C1CC(c2ccccc2)CC(O)=C1C=NCCc1ccccc1,0,0.26731881,14457 -76351,O=c1sc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-],0,0.52346784,3565 -76385,O=C(NCCOc1ccccc1Cl)C(=O)NCCOc1ccccc1Cl,0,0.37950704,8002 -76387,O=C(NCCOCc1ccccc1)C(c1ccccc1)c1ccccc1,0,0.17038213,22695 -76398,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccn1,0,0.18028831,21829 -76409,O=C(CSCc1ccc([N+](=O)[O-])cc1)NC1CCCCCC1,0,0.17209952,22545 -76425,COc1ccc(CCNC(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.1847603,21433 -76430,O=c1c2ccccc2[nH]c(=S)n1CCN1CCCC1,0,0.19949698,20056 -76434,O=C(Cc1cccs1)NCc1cccc(CNC(=O)Cc2cccs2)c1,0,0.2579488,15175 -76437,O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.24728966,15951 -76444,Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccncc2)n[nH]c1=S,0,0.2769497,13748 -76446,O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/C1(O)CCCCC1)O2,0,0.37764913,8082 -76450,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)cc1,0,0.21436788,18699 -76453,CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2ccco2)CC1,0,0.23654728,16794 -76464,CC(C)(C)C1CCC(=NNC(=O)C(=O)NCc2cccnc2)CC1,0,0.2019345,19829 -76522,CN1CCN(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,0,0.23972218,16519 -76523,O=S(=O)(NC(=S)NC1CCCCC1)c1cccs1,0,0.44800472,5566 -76540,CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1,0,0.31865925,11050 -76546,O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1,0,0.33816344,9930 -76550,O=S(=O)(c1ccc(NC(=S)NC2CCCC2)cc1)N1CCCC1,0,0.34802696,9453 -76551,O=C(CC12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O,0,0.12046146,26791 -76553,O=C(Nc1nc2ccccc2c(=O)[nH]1)c1ccccc1SCc1ccccc1,0,0.29855734,12237 -76561,CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)n1,0,0.20232941,19789 -76564,CC1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1,0,0.22987445,17356 -76565,COc1cc(CNc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC1CCCCC1,0,0.11439411,27207 -76571,O=C(COc1cc(O)c2c(=O)c3ccccc3oc2c1)OCc1ccccc1,0,0.3322109,10254 -76577,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCOCC1,0,0.1358459,25694 -76579,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1,0,0.30312318,11953 -76581,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1,0,0.4631339,5122 -76582,COc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CCCCC3)CC2)cc1,0,0.3825991,7878 -76597,Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1,0,0.37801167,8068 -76606,O=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1,0,0.14942661,24598 -76607,Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)o1,0,0.6176336,1887 -76622,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCc2ccccc21,0,0.4045005,6996 -76641,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14014749,25369 -76660,O=C(NC(c1ccccc1)c1ccccc1)c1ccc(=O)[nH]n1,0,0.29588562,12385 -76666,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCCCC1,0,0.09508077,28246 -76672,O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2,0,0.29468936,12459 -76676,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1cccs1,0,0.32104775,10886 -76683,Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1,0,0.44008538,5800 -76688,Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O,0,0.3413669,9771 -76696,O=c1cc(-c2ccc(C3CCCCC3)cc2)[nH][nH]1,0,0.31814173,11072 -76703,O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCCCC1,0,0.077635236,28904 -76710,O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2,0,0.33902496,9884 -76711,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCCC3)cc2)CC1,0,0.225477,17712 -76746,O=C(CSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1,0,0.22553626,17708 -76781,NC1=NC2(CCCC2)n2c(nc3ccccc32)N1,0,0.28021014,13501 -76796,S=C(NCc1cccs1)NCC1CCCO1,0,0.32795724,10494 -76805,O=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12,0,0.40469834,6990 -76810,O=C1CCCN1CCCNC(=S)Nc1cccc2ccccc12,0,0.28462708,13190 -76812,O=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2,0,0.2716028,14121 -76818,O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1,0,0.5248207,3533 -76838,CS(=O)(=O)n1nc(NCc2cccs2)nc1NCc1cccs1,0,0.21080303,19043 -76847,O=C(NNC(=O)NC1CCCCC1)NC1CCCCC1,0,0.28689975,13024 -76856,Cc1ccc(NC(=O)CCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C,0,0.1482138,24704 -76858,COc1ccc(CNC(=O)C(=O)NC2CCC(C)CC2)cc1,0,0.17512143,22283 -76861,CCN1CCCC1CNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1,0,0.17579147,22236 -76862,O=C(Nc1cccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.6637621,1294 -76866,COC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccco2)CC1,0,0.16257875,23373 -76872,O=C(Nc1ccc2c(c1)OCO2)N1CCCC1,0,0.13459484,25797 -76889,O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,0,0.36300126,8773 -76890,COc1ccc(N2C(=O)NC(NC(=O)c3cccnc3)(C(F)(F)F)C2=O)cc1,0,0.24295646,16276 -76898,Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1,0,0.35636595,9080 -76915,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1,0,0.26430637,14668 -76921,COc1ccccc1OCC#CCSc1ncccn1,0,0.2300493,17339 -76961,O=C1c2ccccc2C(=O)N1Cc1ccccn1,0,0.19255958,20712 -76981,O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCOCC1,0,0.15552893,24037 -76987,COc1ccc(CC(=O)NNC(=O)CSc2ccc(C)cc2)cc1,0,0.16455802,23201 -76990,CN1C(=O)CC(c2cn(Cc3ccccc3)c3ccccc23)C1=O,0,0.29112434,12699 -77002,N/C(=N\OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.11078462,27427 -77012,S=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1,1,0.3256771,10611 -77030,O=C(NC(=S)Nc1cccc2ncccc12)c1ccco1,0,0.35784933,9010 -77032,CC(NC(=S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2,0,0.22535463,17724 -77036,O=C(Nc1cccc2ncccc12)c1ccc(OCc2ccccc2)cc1,0,0.4788567,4688 -77049,CS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1,0,0.490375,4383 -77054,O=C(NCc1ccccn1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.17297232,22459 -77065,O=c1cc(CN2CCC(Cc3ccccc3)CC2)nc2sccn12,0,0.19660333,20303 -77080,O=C(NNC(=S)NCCc1ccccc1)c1ccc(Br)s1,0,0.45596823,5333 -77087,COc1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC,0,0.23951247,16536 -77093,O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.36662635,8569 -77096,COc1ccc(CCNC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC,0,0.23473142,16954 -77113,O=C(NC1CCCC1)c1cccc(Oc2ccccc2)c1,0,0.28855503,12889 -77119,Cc1cc(=O)oc2cc(NC(=S)NCc3cccnc3)ccc12,0,0.5400561,3210 -77122,S=C(NCc1ccco1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.20937382,19178 -77168,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,0,0.4325656,6007 -77169,O=C(Nc1cccc2ncccc12)C(c1ccccc1)c1ccccc1,0,0.36852023,8481 -77179,O=C(NC(=S)N1CCc2ccccc21)C1CCC1,0,0.25161448,15634 -77187,O=C1CCCC2=C1C(c1ccncc1)n1c(nc3ccccc31)N2,0,0.2865537,13051 -77199,S=C(NCCC1=CCCCC1)NCc1ccco1,0,0.30427954,11890 -77207,O=C(COc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1,0,0.09740959,28137 -77224,CCCSc1nc2c3c(sc2c(=O)[nH]1)CC(C)(CC)OC3,0,0.19507188,20465 -77300,O=C(c1n[nH]c2ccccc12)N1CCOCC1,0,0.13992591,25389 -77303,O=C(NCc1cccs1)c1nc(-c2cccs2)no1,0,0.24129792,16391 -77325,O=C(NNC(=S)NCCCN1CCOCC1)c1ccncc1,0,0.2938158,12513 -77344,COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c1,0,0.3239236,10710 -77350,CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1,0,0.38588837,7738 -77351,O=C(O)C1CC=CCC1C(=O)NCCCCc1ccccc1,0,0.12563281,26435 -77355,O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O,0,0.29177374,12639 -77365,O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.20649613,19404 -77368,c1ccc(-c2nnc(-c3ccncc3)nc2-c2ccccc2)cc1,0,0.19784987,20204 -77375,CN1C(=O)C2C(c3ccc(N(C)C)cc3)NN(Cc3ccccc3)C2C1=O,0,0.2547389,15402 -77387,CC1(C)CC(=O)c2cnc(NC3CC3)nc2C1,0,0.13599998,25679 -77394,Nc1nc(SCC(=O)N2CCOCC2)n[nH]1,0,0.08514518,28647 -77425,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1,0,0.2884246,12903 -77455,c1ccc(CCn2nnc3ccccc32)cc1,0,0.28949717,12814 -77459,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C,0,0.10104907,27951 -77473,Cn1nnnc1SCc1ccc(CSc2nnnn2C)cc1,0,0.26211956,14846 -77508,O=C(O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12,0,0.38501734,7775 -77538,O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1,0,0.5232292,3570 -77542,COc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC,0,0.2175416,18420 -77543,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccco1,0,0.15428191,24162 -77544,CC1=C(C)CC(C(=O)NC(C)CCc2ccccc2)C(C(=O)O)C1,0,0.18718728,21205 -77553,COc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1,0,0.2334969,17048 -77556,S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCCC1,1,0.47605225,4763 -77587,Cc1ccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.50596136,3963 -77588,O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)c1,0,0.24104519,16414 -77594,S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2,0,0.31047323,11510 -77616,CC(NC(=S)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.23081481,17265 -77618,OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)NC2CCCC2)CC1,0,0.47922614,4676 -77666,Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=NCc1ccco1,0,0.5292549,3435 -77669,O=C(O)C1C2C=CC(O2)C1C(=O)NCCc1cccc(Cl)c1,0,0.1199543,26822 -77672,S=C(NCc1cccs1)Nc1cccc2ccccc12,0,0.42948908,6087 -77674,CCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1,0,0.3732688,8268 -77679,Fc1ccc(CNC(=S)NC2CCCCCC2)cc1,0,0.30109483,12081 -77690,O=C(O)CC1S/C(=N\N=C2CCCCCCC2)N(c2ccccc2)C1=O,0,0.20292921,19730 -77691,S=C(NC1CCCC1)N1CCN(c2ncccn2)CC1,0,0.37569097,8166 -77693,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1,0,0.39808694,7243 -77699,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1,0,0.15422471,24166 -77717,S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1,0,0.29226646,12604 -77732,CCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC,0,0.45993525,5226 -77736,Cc1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)s1,0,0.41197044,6709 -77742,Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.43352482,5987 -77743,COCc1cc(C)n(CC(=O)N2CCCC2)c(=O)c1C#N,0,0.26598197,14560 -77778,Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1cccnc1,0,0.47844195,4706 -77802,O=C(CC1CCCCC1)NCc1nc(-c2ccccc2)no1,0,0.121754356,26711 -77808,CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1CC1,0,0.12436541,26536 -77818,C(=C\c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2,1,0.85454583,123 -77820,Cc1ccccc1N1C(=O)CC(Nc2ccc3c(c2)OCO3)C1=O,0,0.41503468,6585 -77832,O=C1CCC(=O)N1c1ccc(-c2nc3ccccc3s2)cc1,0,0.49941608,4117 -77841,Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1NC(=O)c1ccco1,0,0.30761954,11679 -77842,O=c1c2ccccc2ncn1Cc1cccc2ccccc12,0,0.25696614,15248 -77844,Cc1cccc(Cn2ccc(NC(=O)c3cccnc3)n2)c1,0,0.2758854,13820 -77863,C=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1,0,0.3967883,7291 -77877,O=C(c1cccnc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1,0,0.20676662,19378 -77886,O=C(Cn1nnc(-c2cccs2)n1)NCc1ccccc1,0,0.24468622,16142 -77900,O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccnc1,0,0.32743254,10524 -77907,O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.46808916,4983 -77909,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccco1,0,0.40538445,6953 -77915,Cc1cc(-c2ccccc2)nc2c(Br)c(=O)[nH]n12,0,0.5637109,2777 -77918,S=C(NCCc1c[nH]c2ccccc12)NC1CC1,0,0.24750589,15935 -77925,O=C1CCCN1CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1,0,0.31788924,11085 -77930,COCCNC(=O)C(NC(=O)C1CCCCC1)C12CC3CC(CC(C3)C1)C2,0,0.18522987,21389 -77931,O=C(CNC(=O)Cc1ccc(Cl)cc1)NCc1ccco1,0,0.22527121,17729 -77932,Cn1cnnc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.27172354,14116 -77935,S=C(NCc1ccco1)N1CCOCC1,0,0.18170743,21695 -77941,Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,0,0.3851159,7771 -77950,CN(Cc1cc(=O)n2ccsc2n1)C1CCCCC1,0,0.1688133,22828 -77957,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC1CCCC1,0,0.18155621,21707 -77964,CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1,0,0.37183332,8324 -77989,O=C(NC1CCCCC1)C(=S)NCc1ccccc1,0,0.25416803,15449 -77994,COc1ccc(CCN2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)cc1OC,0,0.20006521,20007 -78010,CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O,0,0.24238056,16316 -78012,COc1ccc(CNC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,0,0.1592668,23690 -78044,S=C(NCCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1,0,0.27650648,13773 -78050,O=C(NNC(=S)NCc1ccco1)C(c1ccccc1)c1ccccc1,0,0.22496234,17761 -78053,S=C(NC1CC1)N1CCc2ccccc2C1,0,0.41180193,6713 -78055,S=C(NCCCN1CCOCC1)NC1CC1,0,0.30356425,11926 -78062,CN(c1ccc(C(=O)NCc2cccs2)cc1)S(=O)(=O)c1ccccc1,0,0.29978532,12172 -78063,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc21,0,0.3655442,8619 -78070,S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1,0,0.28594944,13089 -78078,O=C(NC1CCCCCC1)C(=S)N1CCOCC1,0,0.17266324,22489 -78087,S=C(Nc1cccnc1)N1CCCCC1,0,0.17411253,22364 -78088,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.33284208,10215 -78089,CC1SC(=NC(=O)c2ccncc2)NC1=O,0,0.18627425,21289 -78094,CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1,0,0.18394333,21508 -78104,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.33714762,9977 -78107,CN1CCC(N(C)C(=S)NCCc2ccccc2)CC1,0,0.30183622,12041 -78114,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N,0,0.46332872,5113 -78125,O=C(c1ccncc1)c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1,0,0.3661212,8595 -78147,Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCCC3,0,0.45151672,5470 -78163,CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1,0,0.15473214,24118 -78180,O=C(NCc1ccco1)C(=S)N1CCCC1,0,0.2830497,13317 -78181,O=C(COc1ccc2ccccc2c1Br)NCc1ccccn1,0,0.33357224,10177 -78189,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.47008866,4925 -78190,O=C(NCc1cccnc1)c1nn2cccnc2c1Cl,0,0.3000431,12153 -78193,CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1cccc([N+](=O)[O-])c1,0,0.33139932,10301 -78194,COc1cc(CNC2CCCCC2)c(Br)cc1OC1CCCC1,0,0.301615,12054 -78208,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,0,0.3148233,11261 -78220,O=C(Nc1ccc2oc(=O)ccc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.59194016,2271 -78221,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,0,0.23733537,16722 -78230,CN1CCN(c2ccc(C(=O)NC3CCCCC3)cc2[N+](=O)[O-])CC1,0,0.22695935,17607 -78232,Cc1cc(C)c2c(=O)cc(C(F)(F)F)oc2n1,0,0.2977696,12281 -78238,O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCCC1,0,0.1965755,20306 -78239,CCOc1ccc(N2C(=O)CC(NCCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1,0,0.3322083,10255 -78243,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1,0,0.28082097,13467 -78248,S=C(NCCc1ccccc1)Nc1ccccc1N1CCOCC1,0,0.36711943,8551 -78252,S=C(NCc1ccco1)NCC1CCCO1,0,0.3403841,9829 -78264,O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1,0,0.14990795,24558 -78269,O=C(Nc1ccccc1)OC1CC2CC1C1CCCC21,0,0.24750903,15934 -78271,S=C(NCCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1,0,0.46532813,5059 -78273,S=C(NCc1ccc2c(c1)OCO2)NCc1ccco1,0,0.28772685,12951 -78281,O=C(NC1CCCCCC1)C(=S)NCCc1ccccc1,0,0.3485736,9421 -78303,CN1/C(=C\C(=O)c2cccnc2)Sc2ccccc21,1,0.48456338,4524 -78317,O=C(CSC1=NCCS1)Nc1ccc2ccccc2c1,0,0.2558678,15326 -78321,O=C(CSc1nnnn1Cc1ccccc1)NC1CCCCC1,0,0.19229268,20734 -78330,COc1ccc(OC)c(-n2c(-c3cc(-c4cccs4)[nH]n3)n[nH]c2=S)c1,0,0.4275949,6147 -78331,CC(NC(=O)c1ccccc1NC(=O)c1ccncc1)c1ccccc1,0,0.20386134,19638 -78337,c1ccc(-c2noc(CCC3CCCC3)n2)cc1,0,0.16414435,23236 -78338,O=C(C(=S)N1CCOCC1)c1c[nH]c2ccccc12,0,0.17152078,22599 -78342,COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2CC2)c1,0,0.13472074,25790 -78365,CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.505729,3967 -78376,COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,0,0.4555132,5349 -78378,CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1,0,0.17652582,22166 -78380,O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1,0,0.2863953,13065 -78384,O=C(c1cccs1)N1C(=O)c2cccc3cccc1c23,0,0.6038913,2089 -78392,O=C(Nc1cccnc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.28974548,12790 -78395,CC1(C)CC(NC(=S)NCc2ccco2)CC(C)(C)N1,0,0.3345868,10118 -78405,O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.8394969,158 -78406,CC(=O)c1c(C(C)=O)c(C)n(C(c2ccccc2)c2ccccc2)c1C,0,0.47006896,4927 -78412,O=C(NCc1cccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,0,0.5587452,2851 -78420,Cn1cc(Br)c(C(=O)NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)n1,0,0.16116345,23513 -78431,Cc1nc2ccc(NC(=S)NCc3ccccc3)cc2nc1C,0,0.5254248,3515 -78432,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc2ccccc12,0,0.26526767,14607 -78434,O=C(NC1CCCCCC1)C(=S)N1CCCC1,0,0.35771108,9017 -78438,S=C(NCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1,0,0.22850947,17477 -78442,COc1cc(C)c(NC(=O)C(=S)NCCc2ccccc2)cc1C,0,0.50641304,3950 -78446,S=C(NCc1ccc2c(c1)OCO2)NC1CC1,0,0.17773694,22060 -78458,O=Cc1cccn1-c1ccc2ccccc2c1,0,0.61675864,1899 -78469,N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.16267505,23368 -78480,O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.39975563,7173 -78489,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccncc1,0,0.31933406,11004 -78498,CN1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3cc2C1,0,0.69400287,994 -78505,O=C(CN1CCCCCC1)NCc1ccccc1,0,0.22190653,18039 -78509,O=C(COc1ccccc1-c1ccccc1)NNC(=O)NC1CCCCC1,0,0.26394975,14697 -78511,Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1,0,0.30247307,11995 -78517,COc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.5485022,3038 -78531,COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)CC2)c1,0,0.69582796,972 -78538,CCN1C(=O)CC(N2CCC(C(=O)N3CCCCCC3)CC2)C1=O,0,0.12521975,26458 -78543,O=C(O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1,0,0.082282804,28750 -78545,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.05776102,29350 -78547,O=C(NC1CCCCC1)C(=S)N1CCOCC1,0,0.16738662,22967 -78559,O=C(/C=C/c1ccccc1)OCCCCN=C1NS(=O)(=O)c2ccccc21,0,0.42875504,6112 -78567,Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)NC(C)c3cnn(C)c3C)c2c1,0,0.4794303,4669 -78568,Cc1ccc(-c2cc(C(=O)NN3CCOCC3)c3cc(Br)ccc3n2)o1,0,0.6197362,1855 -78571,Cc1cc(C)nc(/N=C(\N)N(Cc2ccccc2)Cc2ccccc2)n1,0,0.46037698,5213 -78574,O=C(NC(=S)N1CCCc2ccccc21)c1ccco1,0,0.27999496,13525 -78575,O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.42028487,6396 -78579,N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCCC2,0,0.48174024,4606 -78587,S=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.22657476,17637 -78594,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCOCC3)c2c1C#N,0,0.39627996,7310 -78601,COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl,0,0.17675404,22142 -78602,O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23,0,0.53154886,3377 -78605,Cn1c(CCNC(=O)C2CCCCC2)nc2cc([N+](=O)[O-])ccc21,0,0.23025516,17322 -78609,O=C(NC1CCCCC1)C(=S)NCCc1ccccc1,0,0.3485736,9422 -78613,O=C(NCCc1ccccc1)C(=S)N1CCCCC1,0,0.2922611,12605 -78615,CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)(C)OC2,0,0.18574181,21336 -78617,O=C(NCc1cccs1)c1cc(-c2ccccn2)nc2ccc(Br)cc12,0,0.61415964,1940 -78622,O=C(NC(Cc1ccccc1)C(=O)NC1CC1)OCc1ccccc1,0,0.17268324,22487 -78626,O=C(NC1CCCCC1)C(=S)N1CCCC1,0,0.34916598,9398 -78629,CCSc1nnc(NC(=O)C2C3CCC(C3)C2C(=O)O)s1,0,0.1435777,25087 -78631,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)n1,0,0.14906748,24637 -78649,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccncc3)n2)cc1,0,0.26384455,14704 -78651,Cc1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c(=O)n(-c2ccccc2)n1C,0,0.7830997,372 -78675,O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)N1CCCCC1,0,0.33860695,9905 -78686,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1,0,0.34981608,9371 -78687,S=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,0,0.4870459,4471 -78698,O=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2,0,0.13154808,26026 -78704,CCCCn1c(NCc2ccncc2)nc2ccccc21,0,0.28061953,13477 -78713,O=C(/C=C/c1ccccc1)OCCCN=C1NS(=O)(=O)c2ccccc21,0,0.50645715,3948 -78728,Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c(=O)c2ccccc12,0,0.15057471,24494 -78730,O=C(c1cccs1)n1nc(-c2cccnc2)nc1NCc1ccco1,0,0.38748232,7685 -78731,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)cc3n2)cc1OC,1,0.4913456,4344 -78747,O=C(NC1CCCCCC1)C(=S)NCc1ccccc1,0,0.25416803,15450 -78753,O=C(NCc1ccccn1)c1ccccc1-c1ccccc1,0,0.2816692,13411 -78762,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(CC2CCCO2)C1,0,0.24434547,16161 -78765,O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)c2ccccc2)cc1,0,0.14612794,24884 -78782,O=C(CS(=O)(=O)c1ccccc1)NC1CCCCC1,0,0.23242363,17143 -78785,O=C(c1ccncc1)N1CCN(c2ccc3ccccc3n2)CC1,0,0.27216077,14091 -78786,O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccncc1,0,0.18408525,21494 -78788,CC(=O)N1CCN(Cc2nc3cc(NC(=O)Nc4ccccc4)ccc3n2C)CC1,0,0.26153746,14903 -78789,Cc1ccc(C2=NN=C(NC(=O)C(F)(F)F)SC2)cc1,0,0.3891134,7614 -78807,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3cc(C)n(C)n3)c2c1,0,0.44014943,5799 -78809,O=C(c1ccc(SCc2ccco2)c([N+](=O)[O-])c1)N1CCOCC1,0,0.152504,24326 -78810,S=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccncc1,0,0.24577017,16067 -78823,O=C(NCCCN1CCCC1=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,0,0.40591818,6926 -78829,CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C(=O)OC)n2C(=O)C(c2ccncc2)S1,0,0.38775215,7675 -78841,C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1,0,0.29825822,12259 -78847,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.44536507,5641 -78848,O=C(NCCCN1CCCC1=O)c1cc2c(s1)CCCCC2,0,0.2597058,15030 -78860,O=C(NC1CCCCCC1)C(=S)NC1CCCCC1,0,0.48086604,4641 -78867,O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1,0,0.5292552,3434 -78870,CCn1c(SCC(=O)NCc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,0,0.30137718,12066 -78874,Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc4c(c3)OCO4)c2c1,0,0.6208793,1833 -78880,O=C(NCc1ccco1)C(=S)N1CCCCC1,0,0.2830497,13318 -78886,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)C3C4CC5OC(=O)C3C5C4)cc2)c1,0,0.18030027,21828 -78898,O=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.33128417,10308 -78908,O=C(NC1CC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.2260805,17670 -78915,CN(C(=O)c1cc2ccccc2oc1=O)C1(C)CCS(=O)(=O)C1,0,0.23801975,16670 -78947,O=C1CN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CCN1,0,0.41395703,6626 -78949,O=C(c1cccnc1)n1nc(-c2ccco2)nc1NCc1cccs1,0,0.33331943,10185 -78951,O=C(COc1cccc2cccnc12)NNC(=O)Nc1ccccc1,0,0.47776026,4725 -78982,CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2,0,0.21614194,18539 -78988,Cc1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)nn1C,0,0.57230103,2632 -78995,O=C(NCc1ccco1)c1cnn2cccnc12,0,0.21222772,18909 -79004,O=C(O)c1ccc(N2CCOCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1,0,0.074799754,28983 -79010,O=C(Nc1ccncc1)c1ccccc1-c1ccccc1,0,0.3297666,10374 -79022,O=c1c2ccccc2[nH]c(=S)n1CCN1CCc2ccccc2C1,0,0.32092714,10898 -79027,CCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C,0,0.20822708,19270 -79032,O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(c2ccccc2)C1,0,0.38761568,7680 -79049,Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21,0,0.1284834,26240 -79058,Cc1ccc(S(=O)(=O)NNC2=NCCCCC2)cc1,0,0.29454774,12473 -79059,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2cccnc2)cc1,0,0.39041427,7539 -79076,COC(=O)c1c(NC(=O)C2C3CCC(C3)C2C(=O)O)sc2c1CCCCC2,0,0.15055862,24498 -79079,O=C(CCc1ccccc1)NC(=S)NCc1ccco1,0,0.38320968,7856 -79085,O=C(c1ccccc1)c1ccc(COC(=O)c2cnccn2)cc1,0,0.33574763,10062 -79087,O=C(CSCc1c(F)cccc1Cl)NCc1ccncc1,0,0.051362418,29427 -79097,COc1ccc(NC(=S)Nc2cnc3ccccc3c2)c(OC)c1,0,0.363413,8749 -79107,O=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12,0,0.39774725,7257 -79110,O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(CCc2ccccc2)CC1,0,0.5352797,3309 -79125,Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)no2)cc1,0,0.20279877,19744 -79136,O=C(Cc1ccccc1[N+](=O)[O-])NCCCN1CCOCC1,0,0.21445644,18691 -79138,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1,0,0.102900885,27864 -79140,O=c1c2ccccc2nnn1Cc1cccc2ccccc12,0,0.28572804,13107 -79148,S=C(NCCc1ccc(Cl)cc1)NCc1ccco1,0,0.47113025,4901 -79149,N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccn1,0,0.15263073,24311 -79166,O=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,0,0.492778,4303 -79174,O=C(CCC1CCCCC1)Nc1ccc(C(=O)c2ccncc2)cc1,0,0.18022819,21832 -79187,Cc1cc(C)n(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1,0,0.61201304,1967 -79192,COc1ccc(OCCC(=O)NC2CCCCC2)cc1,0,0.20961016,19156 -79202,O=C(NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccccc1,0,0.28519034,13149 -79203,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NCCC1=CCCCC1,0,0.32346085,10749 -79205,O=C(NCc1cccnc1)c1ccccc1-c1nc(-c2ccccc2)no1,0,0.17488977,22313 -79215,CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1,0,0.38998008,7558 -79224,CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1,0,0.4717271,4885 -79231,Oc1c(C2=NCCNC(C(F)(F)F)=C2)ccc2ccccc12,0,0.582851,2429 -79247,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1,0,0.20476004,19568 -79249,N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=CN12,0,0.55444026,2946 -79257,O=C(NCCOc1cccc2cccnc12)c1cccs1,0,0.36003494,8887 -79263,O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.26507694,14619 -79271,O=C(NC(=S)Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.43206325,6022 -79279,Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCCc3ccccc32)n1,0,0.47415993,4820 -79280,CC1=NN(C(=O)CCc2ccccc2)C(c2ccccc2)C1,0,0.21331914,18795 -79285,c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1,0,0.41763067,6492 -79296,O=C(NCc1ccccc1)c1ccc(CSc2ccccc2)o1,0,0.17953986,21902 -79299,O=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1,0,0.615759,1910 -79300,O=C(NCc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.26851445,14350 -79321,O=C(NCCC1=CCCCC1)C(=O)NCCc1ccc(Cl)cc1,0,0.17053615,22684 -79328,O=C(NCc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1,0,0.59603816,2201 -79332,CC1=NN(Cc2c[nH]c3ccccc23)C(C)(C)C1,0,0.31236085,11398 -79333,O=C(Nc1ccccn1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,0,0.34399933,9627 -79338,O=C(CSc1ccccn1)NCc1ccc2c(c1)OCO2,0,0.15218247,24351 -79344,CC1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1,0,0.43537858,5929 -79346,CS(=O)(=O)N(CC(=O)NC1CCCC1)C1CCCCC1,0,0.3069163,11721 -79348,COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccncc2)cc1,0,0.20368414,19653 -79363,Cc1ccc(N(Cc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)S(C)(=O)=O)cc1C,0,0.3305143,10335 -79377,Cc1cc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)no1,0,0.10311391,27855 -79404,Cc1ccc2c(CC(=O)N3CCOCC3)coc2c1,0,0.124472305,26528 -79405,COc1ccc(CC(=O)Nc2ccccc2NC(=O)c2ccco2)cc1OC,0,0.47534004,4786 -79421,O=C(CS(=O)(=O)c1ccccc1)N1CCc2ccccc21,0,0.17881465,21973 -79423,O=C(CCc1ccccc1)NCCSc1ccccc1,0,0.1915067,20822 -79428,COc1ccc(C(=O)NC(=O)NC2(C(Cl)(Cl)Cl)OCCO2)cc1,0,0.17381105,22395 -79443,O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,0,0.28490946,13165 -79449,Cc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1,0,0.36427563,8686 -79450,CCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O,0,0.41473886,6597 -79452,O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)NC1CCCCC1,0,0.2527544,15532 -79455,S=C(NCc1ccncc1)NC1CCCC1,0,0.21604714,18547 -79460,Cc1cc(NC(=S)Nc2cccc3ccccc23)n[nH]1,0,0.54797626,3046 -79471,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1,0,0.15936844,23680 -79507,O=C(c1ccncc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.3925993,7454 -79517,Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3Sc3ccccc3)n2)s1,0,0.69680375,963 -79518,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.36104482,8856 -79528,O=C(N/N=C/c1ccccc1C(=O)O)C(=O)N1CCCCC1,0,0.10761267,27602 -79533,Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccccc2)c1C,0,0.2872013,12997 -79543,O=C(O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,0,0.17198242,22558 -79555,COc1ccc(-c2nc(SC(CC(=O)NCCO)c3cccs3)n[nH]2)cc1,0,0.26690307,14494 -79569,O=C(C1CCCO1)N1CCN(C(=S)NC2CC2)CC1,0,0.35795805,9001 -79576,COc1ccc(CCN2C(=O)CC(NNc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC,0,0.21661057,18491 -79580,Cc1c(N=C2N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.5406419,3201 -79597,COc1ccc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OC,0,0.2510484,15669 -79603,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCCCC2)cc1,0,0.43965986,5812 -79609,COc1ccc(CCNC2CC(=O)N(C3CCCCC3)C2=O)cc1OC,0,0.1258534,26419 -79617,CCn1cc(CN2N=C(C)CC2c2ccccc2)c(C)n1,0,0.22726333,17581 -79625,O=C(NCc1ccncc1)C(=O)Nc1nc2ccccc2s1,0,0.22814386,17500 -79634,Oc1[nH]c2ccccc2c1C1=NCCCCC1,0,0.25483498,15393 -79655,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.1131211,27274 -79671,COc1ccc(OCCC(=O)N2CCOCC2)cc1,0,0.11938796,26866 -79674,O=C(Cc1ccccc1)NC1(Cc2ccc(O)cc2)CCCCC1,0,0.29686692,12324 -79684,c1ccc(-c2nc(N3CCCC3)nc3ccccc23)cc1,1,0.64764535,1466 -79688,COc1ccc(OCCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1,0,0.1991507,20087 -79698,Cc1nc2ccccc2n1CC(=O)NC1CCCC1,0,0.22902091,17427 -79702,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccco1,0,0.17067021,22673 -79722,S=C(NC1CC1)N1CCN(c2ccc(Cl)cc2)CC1,0,0.4787381,4691 -79723,O=C(CN1CCCCC1)N1N=C(c2cccs2)CC1c1cccs1,0,0.31292257,11367 -79726,O=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,0,0.40676385,6898 -79728,O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCCC1,0,0.3240463,10703 -79732,O=C(NCc1ccco1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.28860763,12887 -79736,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1,0,0.16515267,23162 -79744,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.3567454,9057 -79745,COc1ccc(OC)c(-n2c(Cn3c(-c4ccccn4)nc4ccccc43)n[nH]c2=S)c1,0,0.74616534,587 -79759,Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(O)cc1,0,0.7855483,360 -79765,Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C2CC2)c(C(N)=O)c1C,0,0.16019319,23606 -79766,O=C(NC1CCCC1)C1CCN(c2cnccn2)CC1,0,0.15223303,24344 -79784,C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1cnc(N)s1,0,0.28750572,12974 -79785,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2C(=O)c2ccccc2F)cc1OC,0,0.7169669,794 -79792,COC(=O)c1c(NC(=S)NN2CCOCC2)sc2c1CCCC2,0,0.13884124,25480 -79800,COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CCC2,0,0.1322047,25979 -79817,S=C(NC1CCCCC1)NN1CCOCC1,0,0.318907,11030 -79828,O=C(N/N=C/C1CC2CCC1C2)c1c[nH]c2ccccc12,0,0.4652459,5061 -79835,Cn1cc(Br)c(C(=O)NN2C(=O)C3C4C=CC(C5CC45)C3C2=O)n1,0,0.12380822,26585 -79836,S=C(NCCc1cnc[nH]1)NC1CCCC1,0,0.40492752,6975 -79844,Cc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1,0,0.17851008,22002 -79848,Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,1,0.79202944,325 -79850,O=C(c1cccc(OCc2ccccc2)c1)N1CCOCC1,0,0.11768514,26971 -79851,O=C(NCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.48811105,4454 -79860,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.18722248,21199 -79866,O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.23116174,17234 -79879,Cc1[nH]n(-c2ccccc2)c(=O)c1C=NC1CCCCCC1,0,0.5080844,3906 -79886,CCOC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)CC2)CC1,0,0.16152914,23473 -79892,CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.22336246,17900 -79905,CN1CCCN(C(=O)C2CCCCC2)CC1,0,0.27450737,13914 -79916,Cc1cc(C)nc(SCC(=O)NNC(=O)c2cccs2)n1,0,0.18756834,21163 -79917,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.33393353,10152 -79924,O=c1cc(CN2CCc3ccccc3C2)nc2sccn12,0,0.254419,15428 -79928,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)C1CC1,0,0.3380214,9936 -79933,Cc1ccc(C(=O)NC2CC3CCCC(C2)N3C(=S)NCc2ccco2)cc1,0,0.29074624,12724 -79937,O=C(NC1CC2CCCC(C1)N2C(=S)NCCc1ccccc1)C1CC1,0,0.24978852,15758 -79938,Cc1ccc(NC(=O)c2cccnc2C(=O)Nc2ccc(C)cc2)cc1,0,0.2290021,17432 -79939,O=C(OCc1ccccc1)C1=NNC2C(=O)N(Cc3ccccc3)C(=O)C12,0,0.22870998,17451 -79940,NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O,0,0.28294444,13327 -79954,O=C1NC(=O)C(=Cc2ccsc2)C(=O)N1,0,0.48031294,4649 -79964,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1,0,0.21788396,18393 -79974,Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)n2-c2ccccc2C)n1,0,0.32550642,10617 -79976,COc1ccc(NC(=O)CC2C(=O)N(Cc3cccs3)C(=S)N2C(C)C)cc1,0,0.2488858,15824 -79985,CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccs1,0,0.1903877,20917 -79986,O=C(CN1CCN(Cc2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.13823263,25523 -79989,O=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1,0,0.3080716,11645 -80012,O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1ncn[nH]1,0,0.4294396,6088 -80014,O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1,0,0.108521715,27548 -80022,S=c1nc(C2CCCCC2)[nH]c2ccccc12,0,0.32546052,10623 -80024,C=CCN(C(=O)c1ccccn1)C(C(=O)NCc1ccccc1)c1ccccc1F,0,0.2175965,18417 -80050,CCN1C(=O)CC(c2cccnc2)=Nc2ccccc21,0,0.381702,7913 -80058,CN(C)c1ccc(C(=O)NC2(N3CCC3=O)CCCC2)cc1,0,0.28712147,13002 -80059,Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1,0,0.2875044,12975 -80064,O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)C1CCCC1,0,0.12063666,26786 -80087,CN(C)c1ccc2c3c(ccc(N(C)C)c13)COC2,0,0.5816077,2454 -80101,S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1,0,0.374607,8213 -80103,Cc1nc2cc(Nc3ccncc3)ccc2s1,0,0.27787673,13664 -80105,O=C1CC(NN2CCCCC2)C(=O)N1c1ccccc1,0,0.18491721,21415 -80109,O=C(c1cccnc1)N1N=C2CCCCCC2C1(O)C(F)(F)F,0,0.2833569,13297 -80111,S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,0,0.35957727,8921 -80127,CCn1c(N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)nc2ccccc21,0,0.42344454,6286 -80128,O=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2,0,0.19108784,20849 -80131,Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,0,0.32896882,10423 -80139,O=C(CCC1CCCC1)Nc1cccc(Cc2ccncc2)c1,0,0.11475519,27177 -80145,C=CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccncc1,0,0.105404556,27728 -80148,O=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1,0,0.25453246,15418 -80149,CCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1,0,0.45307386,5423 -80156,O=C(CCC(=O)NNC(=O)Cc1ccccc1)NCc1ccccc1,0,0.1572754,23875 -80170,Cn1ncc(Cl)c1C(=O)NCc1ccco1,0,0.2791669,13568 -80173,O=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccccc1,0,0.5196254,3659 -80214,COc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1,0,0.17801999,22039 -80232,COc1ccc(CCNC(=O)C(=O)N2CCCC2)cc1OC,0,0.1231027,26628 -80243,CSc1nc2n(n1)C(C)C1=C(CCCC1=O)N2,0,0.3162672,11177 -80255,NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42,0,0.3960875,7320 -80261,O=C(NC1CCCCC1)N1CCN(Cc2ccco2)CC1,0,0.18769135,21151 -80279,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCCO1,0,0.15495938,24094 -80289,CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3)N2C=C1,0,0.15953581,23670 -80294,O=C(c1ccccc1)N1N=C(c2ccco2)CC1c1cccs1,0,0.39319584,7425 -80306,COc1ccc(OC)c(NC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)c1,0,0.34753537,9476 -80309,COC(=O)c1c(NC(=S)NN2CCN(C)CC2)sc2c1CCC(C)C2,0,0.1742318,22356 -80323,CCC(C)(C)n1nnnc1C(c1cccnc1)N1CCC(Cc2ccccc2)CC1,0,0.11523401,27134 -80327,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccn1,0,0.1528496,24288 -80332,O=C(CC1CS(=O)(=O)CC1CC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2,0,0.13527611,25735 -80334,c1ccc(C(c2ccccc2)N2CCN(C(c3ccccn3)c3nnnn3C3CCCC3)CC2)cc1,0,0.12712306,26327 -80336,COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1,0,0.43799782,5844 -80338,Cc1ccc(-c2nnn(CC(=O)N(C)C3CCCCC3)n2)o1,0,0.15560518,24026 -80342,O=C(NCc1ccncc1)NC1CCCCC1,0,0.21092655,19028 -80352,O=c1cc(CN2CCCCCC2)nc2sccn12,0,0.16603921,23076 -80367,CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1,0,0.2850831,13155 -80375,Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=S,0,0.29626694,12369 -80376,C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.41823667,6467 -80398,C=C(C)C1CC=C(C)/C(=N/NC(=O)CCCNc2cccc(C)c2)C1,0,0.28683797,13028 -80402,CN(C)c1nc(OCCNC(=O)Nc2ccccc2)nc(N2CCCCC2)n1,0,0.2521685,15580 -80417,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,0,0.267709,14420 -80422,COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2ccn[nH]2)cc1OC,0,0.18278015,21606 -80450,CC(C)(C)n1nnnc1C(c1ccccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.16333085,23304 -80469,Cc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1,0,0.6051551,2069 -80479,Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2,0,0.31181788,11434 -80499,CC(C)(C)c1nc(SCC(=O)NCc2cccs2)c2ccccc2n1,0,0.37029213,8392 -80508,Cc1ccc(-c2nc3sc(C#N)c(N)n3c(=O)c2C#N)cc1,0,0.7226652,749 -80525,O=S(=O)(c1ccc(NC(=S)NC2CC2)cc1)N1CCOCC1,0,0.27391422,13962 -80527,CC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O,0,0.5126029,3811 -80537,CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1,0,0.5417914,3180 -80539,O=c1[nH]c2ccccc2nc1/C=C(\O)c1cccs1,0,0.63780165,1593 -80542,c1cncc(C(c2nnnn2C2CCCCC2)N2CCCCC2)c1,0,0.12063691,26785 -80548,Cc1sc(NC(=O)CN(CCc2ccccc2)C(=O)C2CC2)c(C(N)=O)c1C,0,0.18088023,21773 -80595,CCCc1nnc(SCC(=O)N2CCCC2)n1Cc1ccco1,0,0.12592278,26414 -80597,ClCC1CSC(=NC23CC4CC(CC(C4)C2)C3)O1,0,0.37426487,8230 -80602,O=C(CCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,0,0.12298133,26635 -80609,Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2,0,0.4743318,4814 -80611,CN1C(=O)C(N=Nc2ccccc2C(=O)O)N(C)C1=S,0,0.12986802,26139 -80614,Cc1occc1C(=O)Nc1nnc(-c2cccs2)s1,0,0.38879892,7623 -80615,O=C(c1ccco1)c1coc2c1cc(O)c1ccccc12,0,0.3520831,9282 -80625,CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c4c(cccc24)C(=O)NC3=O)cc1,0,0.545721,3090 -80639,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.47849163,4704 -80650,Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1,0,0.31072927,11492 -80692,CC(C)N1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.1337242,25861 -80712,Oc1c(C=NCc2ccccc2)sc2ccccc12,0,0.32191965,10841 -80723,Cn1c(=O)c2c(nc(N/N=C/c3ccco3)n2C)n(C)c1=O,0,0.2884485,12900 -80725,O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)c1csnn1)C1CCCCC1,0,0.16713609,22992 -80730,COc1ccc2nc(C)cc(SCC(=O)N3CCCCC3)c2c1,0,0.29553205,12404 -80738,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2,0,0.07551464,28971 -80739,CC1CC(CCC(=O)NC(=S)Nc2ccc(Cl)cn2)C(=O)O1,0,0.35907206,8951 -80792,O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,0,0.17738092,22091 -80799,CCc1cc(-c2n[nH]c(C)c2-c2nc(C)cs2)c(O)cc1OC,0,0.5328537,3342 -80830,Oc1ccc(Cl)cc1C1=NNC(c2cc(Br)cc3c2OCOC3)C1,0,0.74540883,591 -80835,CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1,0,0.076996274,28922 -80853,O=C(Oc1ccc2ccc(O)cc2c1)C1CCCCC1,0,0.4816916,4611 -80855,O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1cccs1,0,0.084417485,28677 -80865,O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17760353,22071 -80866,CC1(C)CC(=O)C(C2=NC3(CCCCC3)Cc3ccccc32)=C(O)C1,0,0.16223438,23404 -80869,O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc3ccccc23)cc1,0,0.22894843,17437 -80885,Cc1cc(N/N=C/c2c[nH]c3ccccc23)c2ccccc2n1,0,0.87338156,85 -80894,O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1,0,0.2660882,14551 -80914,O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1,0,0.49036744,4385 -80918,N#Cc1c(-c2cccs2)nc(SCc2ccc(Cl)cc2)[nH]c1=O,0,0.2813416,13431 -80932,O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1,0,0.41279233,6676 -80937,CCOc1ccc(CC(=O)NNC(=S)NCCc2ccccc2)cc1,0,0.3780671,8063 -80946,CCc1nnc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)s1,0,0.64524317,1495 -80949,Cc1nn(-c2ccccc2)cc1C(c1c(N)[nH]c(=S)[nH]c1=O)c1c(N)[nH]c(=S)[nH]c1=O,0,0.43515524,5939 -80966,O=C1C(=O)N(CC(=O)N2CCCC2)c2ccccc21,0,0.3270183,10542 -80996,Cc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)s1,0,0.10819611,27573 -81003,Cc1nonc1N1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1,0,0.31148082,11455 -81008,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2ccccn2)C1,0,0.10845377,27555 -81009,OCCC1CN(C2CCSCC2)CCN1C1CCCC1,0,0.32818735,10478 -81011,O=C(c1ccco1)N1CCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.20966597,19153 -81012,O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCCc1ccccn1,0,0.11424832,27211 -81017,OCCC1CN(Cc2cn[nH]c2C2CCCCC2)CCN1C1CCCC1,0,0.21360923,18766 -81019,COCC1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,0,0.117364556,26993 -81027,Cc1cc(C)nc(SCC(CSc2nc(C)cc(C)n2)C(=O)O)n1,0,0.3922226,7469 -81033,S=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,0,0.2236311,17876 -81042,N#CC1c2ccccc2CCN1C(=O)C1CCCCC1,0,0.24957782,15782 -81058,O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3893677,7592 -81068,O=C(CCc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1,0,0.12653416,26367 -81071,O=C(O)CC1S/C(=N/N=C/C2CC=CCC2)NC1=O,0,0.13217321,25982 -81073,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)NC3CCCCC3)n2C)n(C)c1=O,0,0.07891878,28865 -81110,OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)NCCc2ccccc2)CC1,0,0.40603796,6923 -81114,CN(Cc1cccnc1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.45536774,5356 -81119,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2cccn2)o1,0,0.22304375,17927 -81122,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCC2)C(CCO)C1,0,0.17979822,21870 -81123,COc1c(C)cc(C(=O)C2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C,0,0.47347277,4834 -81129,CC(C)N(Cc1nc(-c2ccc3c(c2)OCO3)no1)CC1CCC(=O)N1,0,0.06803605,29137 -81146,C[C@H]1C(=O)N(C)CCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1,0,0.43288964,5998 -81150,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3nsnc3c2)C1,0,0.4541221,5397 -81155,S=C(NCCc1ccncc1)Nc1cccc2ccccc12,0,0.28307435,13313 -81159,S=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,0,0.3807037,7953 -81161,CC1(C(=O)NNC(=S)NCc2ccco2)CC1(Cl)Cl,0,0.23758416,16711 -81167,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.08921612,28496 -81176,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1CCc1ccccc1,0,0.23954344,16531 -81181,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3n2)cc1,0,0.5071225,3929 -81182,CCOC(=O)CC1COCCN1Cc1cn[nH]c1-c1ccc2c(c1)OCO2,0,0.24251367,16311 -81183,COCCCNc1nc2nonc2nc1N1CCN(C2CCCC2)CC1,0,0.18892315,21036 -81187,COc1ccc(-c2[nH]ncc2CN(C)Cc2ccccn2)c(OC)c1,0,0.41049832,6752 -81189,Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCN(c3ccccn3)CC2)c(C)s1,0,0.54212546,3168 -81196,O=C(C1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1)N1CCOCC1,0,0.068144314,29135 -81205,Cc1cccc(N2CCN(Cc3nc(CC4CC4)no3)CC2)n1,0,0.13487215,25774 -81207,c1cnc(-c2noc(CN3CCN(C4CCCC4)CC3)n2)cn1,0,0.091238804,28419 -81211,OCCC1CN(Cc2ccc(-c3ccco3)cc2)CCN1Cc1ccsc1,0,0.36377463,8721 -81214,COc1cccc2c1OCC(CN1CCN(C3CCCCC3)C(CCO)C1)=C2,0,0.28408757,13231 -81216,CCc1cc(C(=O)N2CCCC(CNC(=O)c3ccc(-c4ccccc4)cc3)C2)no1,0,0.35230136,9271 -81219,C1CC1Cc1noc(CN2CCN(CC3CC3)CC2)n1,0,0.14480865,24988 -81220,CC(Cc1cccnc1)NC(=O)CCc1nnc(-c2ccccc2)o1,0,0.09074634,28437 -81223,O=C(NC1CC1)C1CCN(C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1,0,0.13228703,25973 -81228,O=C1CCCN1CC1CCCN(Cc2nc(COc3ccccc3)no2)C1,0,0.11794719,26959 -81231,Cc1nonc1N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1,0,0.37073076,8374 -81235,COc1ccc(-c2[nH]ncc2CN2CCCN(c3ccccc3)CC2)c(F)c1,0,0.50549304,3973 -81239,CC(C)C1=NOC(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)C1,0,0.12852779,26234 -81243,OCCC1CN(Cc2ccc3nonc3c2)CCN1Cc1ccsc1,0,0.17996864,21860 -81246,COc1ccccc1C(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1,0,0.31452125,11278 -81247,OCCC1CN(Cc2nc3c(s2)CCCC3)CCN1Cc1ccsc1,0,0.1502335,24526 -81256,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1ccccn1,0,0.13558052,25708 -81257,CSc1ncc(CN2CCN(C3CCCCC3)C(CCO)C2)cn1,0,0.21893308,18308 -81264,CC(=O)c1cc(CN2CCN(CCc3ccccc3)C(CCO)C2)cs1,0,0.18909623,21017 -81268,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)n1,0,0.14685886,24820 -81275,Cc1cccnc1CN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1,0,0.31780508,11096 -81276,CC(c1nccs1)N(C)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.19146465,20826 -81284,Cc1ccc(CN2CCN(Cc3ccccc3-c3ccco3)CC2CCO)o1,0,0.32855976,10450 -81285,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCCn2cncn2)C1,0,0.108535185,27547 -81288,CN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C1CCOCC1,0,0.1414846,25246 -81289,Cc1ncc(CN2CCN(CCc3ccccc3)C(CCO)C2)s1,0,0.115638636,27109 -81292,CCn1ncc(NC(=S)Nc2ccc(OC)c(OC)c2)c1C(N)=O,0,0.4793361,4674 -81295,COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)[nH]c(=O)c2C#N)c1,0,0.46375278,5099 -81296,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1,0,0.12877575,26215 -81310,O=C(c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1)N1CCOCC1,0,0.12921068,26185 -81319,c1ccc(C(c2ccccc2)c2noc(CN3CCN(CC4CC4)CC3)n2)cc1,0,0.22692399,17613 -81322,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cccnc23)C1,0,0.50675446,3941 -81325,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123,0,0.35966367,8913 -81345,Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4cnccn4)no3)c2)n1,0,0.2684499,14357 -81347,OCCC1CN(CCCn2cccn2)CCN1C1CCCCC1,0,0.304242,11893 -81348,COc1ccc(Cc2noc(CN3CCN(Cc4csc(C)n4)CC3)n2)cc1OC,0,0.20606837,19438 -81353,CN(Cc1cn(C)nc1-c1ccccc1F)C1CCOC1,0,0.30758053,11682 -81355,COc1cc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)ccc1F,0,0.112020314,27354 -81357,CC(C)CCc1noc(CN(C)CC2CCN(Cc3ccccc3)CC2)n1,0,0.18690984,21236 -81359,Fc1ccc(-c2[nH]ncc2CN(CC2CCC2)CC2CCCO2)c(F)c1,0,0.35720924,9037 -81360,O=S(=O)(c1cccc2nonc12)N1CCCCCC1,0,0.15285408,24287 -81366,Cc1ccc(CN2CCN(Cc3ccncc3)CC2CCO)o1,0,0.1191255,26885 -81368,CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1,0,0.25962248,15041 -81384,O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccccn2)CC1,0,0.26215953,14842 -81387,C[C@@H]1CN(Cc2nc(-c3cnccn3)no2)C[C@H](C)O1,0,0.094855644,28259 -81389,CCC1CCCCN1C(=O)CCc1nnc(C2CCCCC2)o1,0,0.11744771,26986 -81403,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1CCc1ccccc1,0,0.22632515,17655 -81404,COc1cccc(-n2cc(CNCc3cn(C)nc3-c3ccccc3F)cn2)c1,0,0.5251161,3526 -81405,CN(Cc1nc(-c2cnccn2)no1)C1CC(C)(C)NC(C)(C)C1,0,0.1517204,24400 -81426,FC(F)(F)c1cccc(Cn2cnc(NC(=S)NCCc3ccccc3)n2)c1,0,0.40809938,6853 -81441,O=C(NCc1nc(-c2ccccc2)cs1)c1ccccc1,0,0.3118542,11432 -81452,Cc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1CNC(=O)NC1CCCCC1,0,0.3383193,9921 -81459,O=C1NC(=O)C(CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1,0,0.18071595,21786 -81465,S=C(Nc1ccc2c(c1)OCO2)N1CCCC1,0,0.15808642,23789 -81478,O=C(Cc1ccccc1)NC(c1ccco1)c1c(O)ccc2ccccc12,0,0.7005494,934 -81485,O=C(NCCCN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.23030558,17311 -81495,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1,0,0.24008434,16490 -81499,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1,0,0.3030311,11958 -81503,C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCCC1,0,0.19573356,20398 -81504,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCCC3)c(=O)c2c1,0,0.6174391,1890 -81513,O=C(Cc1cccs1)NNC(=S)NCc1ccco1,0,0.37724274,8096 -81515,COC(=O)c1sccc1NC(=S)NCc1ccc(Cl)cc1,0,0.32821038,10477 -81533,Cc1ccc(SCCC(=O)NC2CC2)cc1,0,0.17917363,21938 -81545,CC(C)CCc1noc(CN2CCN(CC(=O)NC(C)C)CC2)n1,0,0.09826383,28094 -81546,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123,0,0.3583999,8984 -81547,Cc1cc(C)n(CCN(C)Cc2cn(C)nc2-c2ccccc2F)n1,0,0.4313278,6038 -81549,O=C(CCC1CCCN(C(=O)CCCc2ccccc2)C1)N1CCN(c2ccccn2)CC1,0,0.12916893,26187 -81555,CN1N=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)CCC1=O,0,0.2158493,18570 -81558,CN(Cc1cccc2ccccc12)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.2730097,14028 -81560,c1ccc(OCCN2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1,0,0.21947843,18250 -81569,COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CCn2ccnc2C)c(F)c1,0,0.40200308,7078 -81570,O=C(c1cccnc1)C1CCCN(Cc2nc(-c3cnccn3)no2)C1,0,0.11820759,26941 -81571,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCN(c2ccccc2)CC1,0,0.094121456,28293 -81573,CN(Cc1nc(-c2cnccn2)no1)Cc1n[nH]c2c1CCCCC2,0,0.18775398,21144 -81578,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)s2)n1,0,0.36204353,8825 -81580,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCCO1,0,0.20425868,19609 -81582,Cn1cc(CN2CCCC(C(=O)c3nccn3C)C2)c(-c2cccc(Cl)c2)n1,0,0.3100343,11536 -81588,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)nc2c1CCCC2,0,0.24179585,16353 -81593,Cc1cc(-n2cccn2)ccc1CN1CCN(CC(C)C)C(CCO)C1,0,0.20247212,19773 -81594,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2cnccn2)CC1,0,0.17606907,22205 -81597,OCCC1CN(Cc2cccn2-c2cccnc2)CCN1C1CCCCC1,0,0.2335356,17046 -81598,COc1ccccc1-n1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1,0,0.36002126,8888 -81599,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2n[nH]c(C)n2)n1,0,0.32013947,10948 -81603,CC(=O)c1cc(CN2CCN(C3CCN(C(C)C)CC3)C(CCO)C2)cs1,0,0.21616928,18536 -81605,O=C(c1ccco1)N1CCN(Cc2cn[nH]c2-c2cccc3ccccc23)CC1,0,0.49830756,4143 -81606,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3ccccn3)CC2)c(F)c1,0,0.43615773,5906 -81607,O=C(NCC1CCCN(C(=O)CN2CCCCC2)C1)c1ccccc1Cl,0,0.13271137,25945 -81608,CN1CCNC(=O)C1CC(=O)N1CC=C(c2ccc(F)cc2)CC1,0,0.13487801,25773 -81616,Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1,0,0.3219526,10839 -81619,O=C(Nc1ccc2c(c1)CN(C(=O)CCCn1cncn1)CC2)c1ccncc1,0,0.19066234,20886 -81623,O=C(Nc1ccc2c(c1)CN(C(=O)CCn1cncn1)CC2)c1ccncc1,0,0.2198662,18208 -81627,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3nc4ccccc4s3)o2)c1,0,0.21946952,18254 -81628,Cc1ccc(CN2CCN(Cc3cn(C)nc3-c3ccccc3)CC2CCO)o1,0,0.32538664,10628 -81632,Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC1CC1,0,0.31357193,11333 -81635,CC(C)NC(=O)C1CCN(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.09522132,28236 -81639,O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(CCCn2cccn2)C1,0,0.30181873,12044 -81642,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(Oc4ccccc4)c3)N3CCC[C@@]123,0,0.30449748,11866 -81643,CN(Cc1ccsc1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.10356523,27824 -81649,CN(Cc1cnn(C)c1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.11413852,27221 -81654,COc1ccc2c(c1)C=C(CN1CCN(C3CCCC3)C(CCO)C1)CO2,0,0.2734721,13995 -81658,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(C3CCCCO3)s2)CC1,0,0.2451843,16101 -81660,Cc1cccn2c(CNCCSc3nccn3C)c(C(=O)N3CCCCC3)nc12,0,0.09012763,28465 -81661,CC(C)CCc1noc(CN(CC2CCC2)CC2CCCO2)n1,0,0.14819974,24706 -81662,OCCC1CN(Cc2ccc3c(c2)CCO3)CCN1Cc1ccc(F)cc1,0,0.21632755,18523 -81669,O=C(c1cccc2ccccc12)C1CCCN(C2CCC2)C1,0,0.3550095,9139 -81670,Cc1cccn2c(CN(C)CC3Cc4ccccc4O3)c(C(=O)N3CCCCC3)nc12,0,0.249593,15780 -81674,Cc1ccc(-c2[nH]ncc2CNCCOc2cccnc2)cc1C,0,0.47989276,4660 -81676,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC1CCCC1,0,0.17172886,22576 -81679,OCCC1CN(Cc2cnc(-c3ccccc3)s2)CCN1C1CCCCC1,0,0.20031217,19976 -81680,CC(C)N1CCN(Cc2ccc3c(c2)OCCO3)CC1CCO,0,0.16540362,23133 -81685,O=C(NC1CCCC1)c1cc(COc2ccc3ncccc3c2)on1,0,0.36390653,8709 -81686,CC(CCCC(C)(C)O)NC(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.38318008,7858 -81687,C1CC(CN2CCOCC2)CN(c2nc3nonc3nc2N2CCSCC2)C1,0,0.19776972,20208 -81693,C1CN(c2nc3nonc3nc2N2C[C@H]3CC[C@H]2C3)CCS1,0,0.20270082,19752 -81695,Cn1ccc(CC(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)c1,0,0.13762556,25567 -81696,CN(Cc1nc(C2CC2)no1)Cc1cccc2ccccc12,0,0.21101055,19017 -81698,CN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(F)c2)no1,0,0.23998033,16498 -81701,Cc1oc(-c2cccs2)nc1CN1CCN(C2CCCC2)C(CCO)C1,0,0.15486681,24102 -81703,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cccnc2)CC1,0,0.18374838,21527 -81705,c1ccc(-c2ccc(-c3[nH]ncc3CNCC3CCCCO3)cc2)cc1,0,0.43951622,5816 -81710,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.0885695,28527 -81715,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCCn1cccn1,0,0.15353677,24246 -81717,COc1ccc(-c2[nH]ncc2CN(C)CCc2c(C)n[nH]c2C)c(F)c1,0,0.49449906,4250 -81720,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)CC3CCCC3)CC2)CC1,0,0.18708876,21214 -81722,CN(Cc1ccccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.43517637,5937 -81723,CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)C1CCOC1,0,0.33965287,9856 -81737,C/C(=C\c1ccco1)CN1CCN(Cc2ccc(C)o2)C(CCO)C1,0,0.30344033,11934 -81738,CN(Cc1cn[nH]c1-c1ccc2c(c1)OCO2)C1CCOCC1,0,0.32442504,10684 -81739,CC(C1CCN(Cc2nc(C3CC3)no2)CC1)N1CCOCC1,0,0.119629756,26847 -81741,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCOc2cccnc2)cc1,0,0.35421625,9197 -81755,Cc1ccc2c(C)c(C(=O)N3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)oc2c1,0,0.16625178,23063 -81756,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC(N2CCOCC2)CC1,0,0.22453676,17796 -81758,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc[n+]([O-])c2)C1,0,0.46360788,5106 -81759,CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)CC1COCCO1,0,0.3384346,9912 -81760,O=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)c2cnccn2)C1,0,0.23785669,16686 -81763,Cc1nc(CN2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cs1,0,0.18014675,21844 -81765,O=C(C1CC=CCC1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,0,0.17702007,22120 -81766,CN(Cc1cnccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.37742937,8089 -81768,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123,0,0.23225026,17160 -81771,O=C(c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)N1CCCCCC1,0,0.1810305,21758 -81782,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCSCC1,0,0.15934601,23685 -81783,COc1cc(-c2[nH]ncc2CN2CCc3sccc3C2)cc(OC)c1OC,0,0.5865298,2358 -81786,Cc1nnsc1C(=O)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.28923282,12840 -81788,CN(C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)C(C1CC1)C1CC1,0,0.20423795,19611 -81791,Cc1cccc(-n2ccnc2CN2CCN(C(C)C)C(CCO)C2)c1,0,0.23918259,16566 -81795,CC(C)CN1CCNC(=O)C1CC(=O)NCCCN1CCCc2ccccc21,0,0.08232546,28748 -81797,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,0,0.22396487,17841 -81800,CN(C)C(=O)N1CCC(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)CC1,0,0.21336359,18791 -81811,COC(=O)c1ccc(-c2noc(CN(C)CC3CCCCO3)n2)cc1,0,0.108616106,27543 -81821,OCCC1CN(Cc2nc3ccccc3s2)CCN1CCc1ccccc1,0,0.27378818,13970 -81824,O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCCCC1,0,0.17935897,21922 -81825,CC(C)c1cc(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)on1,0,0.15385579,24206 -81834,CCOC(=O)C1(CC2CCCCO2)CCN(C2CCSCC2)CC1,0,0.34057474,9819 -81835,CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C2CC2)C1,0,0.21021362,19101 -81836,COc1ccc(-c2[nH]ncc2CN(C)Cc2cnccn2)c(OC)c1,0,0.36492398,8652 -81837,Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1,0,0.41127017,6735 -81838,Cc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)s1,0,0.19463554,20512 -81839,O=C(c1ccccc1)C1CCCN(Cc2nc(-c3cnccn3)no2)C1,0,0.121493965,26730 -81841,Cc1cc(C)c(CN2CCN(Cc3ccc(C)o3)C(CCO)C2)c(-n2cccn2)c1,0,0.33366364,10169 -81842,Cc1cccn2c(CN[C@@H]3CCCC[C@H]3c3ccccc3)c(C(=O)N3CCOCC3)nc12,0,0.14087106,25304 -81843,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1C1CCCCC1,0,0.19183142,20782 -81844,O=C(c1ccco1)N1CCCN(Cc2nc(Cc3ccccc3)no2)CC1,0,0.20966597,19154 -81846,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)c2noc3c2CCCC3)C1,0,0.3918695,7479 -81847,CCCCN(C)C(=O)c1nc2ccccn2c1CNCCCn1ncc2ccccc21,0,0.22179678,18052 -81848,CN(C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)C1CCOCC1,0,0.22772714,17538 -81849,CC1(C)[C@H]2CC=C(CN3CCC(N4CCC(C(=O)N5CCCC5)CC4)CC3)[C@@H]1C2,0,0.345888,9551 -81852,c1ccc(OCc2noc(CN3CC[C@@H]4CCCC[C@H]4C3)n2)cc1,0,0.19544843,20426 -81856,Cc1cccc2[nH]c(CN(C)C(=O)CC3C(=O)NCCN3CC(C)(C)C)nc12,0,0.2088643,19214 -81859,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCCn1ccnc1,0,0.15570295,24022 -81862,COC1CCN(C(=O)CC2C(=O)NCCN2CC2CCCCC2)CC1,0,0.10415182,27796 -81864,Cc1ccsc1C(=O)C1CCCN(CCO)C1,0,0.21142678,18980 -81867,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C/C=C/c2ccccc2)CC1,0,0.2314616,17209 -81869,CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4)s3)CC2CCO)CC1,0,0.21019904,19106 -81870,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1,0,0.12254206,26662 -81874,Cn1cc(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(-c2ccc3c(c2)OCCO3)n1,0,0.21439563,18695 -81876,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(C(=O)c2cccs2)CC1,0,0.15869105,23744 -81879,CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)CC1,0,0.18145554,21718 -81899,CC(C)NC(=O)C1CCN(C2CCN(C(=O)/C=C/c3cccs3)CC2)CC1,0,0.17371677,22404 -81905,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)o1,0,0.21871255,18324 -81906,CC(C)CN1CCC(CN(C)Cc2nc(-c3cnccn3)no2)CC1,0,0.16081305,23550 -81908,CN1CCCCCC1C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.12519974,26464 -81911,Cc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)o1,0,0.3894411,7588 -81912,Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)CC(O)CO)c(C)s1,0,0.545394,3099 -81914,Cc1ccsc1C(=O)C1CCCN(Cc2cccc(-n3cccn3)c2)C1,0,0.28909376,12855 -81915,O=C1NCCN(Cc2ccoc2)C1CC(=O)N(Cc1ccccc1)CC1CCC1,0,0.18532558,21379 -81922,COc1ccc(-n2cc(CN[C@H]3CCCCNC3=O)c(-c3cccc(F)c3)n2)cc1,0,0.36507332,8643 -81923,CN(Cc1nc(-c2cnccn2)no1)Cc1cccc2ccccc12,0,0.20476045,19567 -81924,OCCC1CN(Cc2nc3ccccc3s2)CCN1C1CCCC1,0,0.19163549,20808 -81926,Cc1nnc(CN(C)Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)o1,0,0.26429644,14671 -81928,CCOC(=O)C1(CCOC)CCN(Cc2ccc3nonc3c2)CC1,0,0.26493695,14628 -81938,CCN(CCn1cccn1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.1758923,22225 -81941,COCCN1CCC(CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1,0,0.26401427,14693 -81945,COc1ccc(-c2[nH]ncc2CN2CCCN(C(=O)c3ccco3)CC2)cc1F,0,0.32300913,10780 -81949,O=C(c1cccc(OC2CCN(C3CCCC3)CC2)c1)N1CCCCCCC1,0,0.21233144,18896 -81950,Fc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1,0,0.28347486,13285 -81951,Cc1ccc(CN2CCNC(=O)C2CC(=O)N2CCN(c3ncccn3)CC2)o1,0,0.103577025,27823 -81956,Cc1cc(C(=O)N2CCCC(C(=O)c3ccc4ccccc4c3)C2)nn1C,0,0.32789874,10497 -81960,O=C(c1nc2ccccn2c1CNCC1OCCc2ccccc21)N1CCOCC1,0,0.22825041,17492 -81961,COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN14)CO2,0,0.41404754,6621 -81962,COc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccc(NC(C)=O)s1,0,0.47005862,4929 -81963,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2nn(C)c(=O)c3ccccc23)n1,0,0.35014778,9358 -81964,O=C1N(C2CCCC2)C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]123,0,0.2454815,16082 -81965,CC(C)CCc1noc(CN(C)CCC2CCOCC2)n1,0,0.18949725,20986 -81966,Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)cs1,0,0.15153575,24410 -81970,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123,0,0.26192144,14867 -81973,COc1ccc(-c2[nH]ncc2CN2CCC(c3ccncc3)CC2)cc1F,0,0.3795182,8000 -81974,Cc1ccccc1-c1cccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)c1,0,0.42626262,6187 -81975,CC(C)N1CCC(N2CCN(Cc3ccc(Oc4ncccn4)cc3)CC2CCO)CC1,0,0.20189679,19834 -81976,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N(Cc1ccncc1)CC1CCCO1,0,0.23567306,16864 -81983,OCCC1CN(Cc2cccc3nonc23)CCN1Cc1ccsc1,0,0.16171268,23454 -81985,Cn1ccnc1C(=O)C1CCCN(Cc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.5106126,3854 -81998,O=C(c1ccccc1-n1cccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.55766475,2881 -81999,O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1,0,0.55679315,2900 -82001,COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cn3ccccc3n2)c(F)c1,0,0.44040138,5791 -82007,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1,0,0.18586066,21325 -82013,O=C(CCC1CCCN(c2ncccn2)C1)N1CCN(c2ccccn2)CC1,0,0.1551857,24073 -82014,CC(C)N1CCC(N2CCN(CC#Cc3ccccc3)CC2CCO)CC1,0,0.22324657,17911 -82017,O=C(c1cc(F)ccc1F)C1CCCN(CCCc2ccccc2)C1,0,0.23675784,16773 -82018,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCCc1cccnc1,0,0.10410458,27799 -82019,Cc1cc(C)c([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c(-n2cccn2)c1,0,0.44403172,5686 -82022,CC(C)N1CCC(N2CCN(Cc3ccc4nonc4c3)CC2CCO)CC1,0,0.2582402,15145 -82024,CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCOc2ccccc2C1,0,0.07793233,28896 -82025,COc1ccc2cc(C(=O)C3CCCN(C(=O)CSc4nnc(C)o4)C3)ccc2c1,0,0.1945522,20525 -82027,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCCCC2=O)CC1,0,0.105051085,27750 -82035,CCOC(=O)C1(CCOC)CCN(C2C3CC4CC(C3)CC2C4)CC1,0,0.30726063,11702 -82036,O=C(CC1C(=O)NCCN1CC1CCCCC1)NC1(c2ccccc2)CC1,0,0.14123634,25270 -82042,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123,0,0.19430488,20538 -82044,CN(Cc1nc2c(s1)CCCC2)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.0995315,28027 -82047,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccccn2)CC1,0,0.24264555,16300 -82054,CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,0,0.25844377,15127 -82055,C=CCN1CC(C(=O)N2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)CC1=O,0,0.1385716,25509 -82060,COc1cccc(CNC(=O)CCC2CCCN(C(=O)CCn3cncn3)C2)c1,0,0.0739776,29010 -82067,CN(CCOc1ccccc1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.15452601,24139 -82074,Cc1cnc(CNC(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)cn1,0,0.18216528,21655 -82075,COc1ccc(-c2[nH]ncc2CN(C)CCCN2CCOCC2)cc1F,0,0.2809992,13455 -82078,NC(=O)C1(N2CCCCC2)CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.17111216,22642 -82081,c1ccc(C(c2ccccc2)N2CCN(Cc3nc(-c4cnccn4)no3)CC2)cc1,0,0.20850047,19246 -82084,COc1cccc(CN2CCN(C(=O)CCc3nnc(C4CCCCC4)o3)CC2=O)c1,0,0.12227616,26678 -82086,CCN(CC)C1CCN(C(=O)CCc2nnc(CCc3ccccc3)o2)C1,0,0.13366804,25867 -82087,CN(Cc1nc(-c2cnccn2)no1)CC1CCN(Cc2ccccc2)CC1,0,0.18825686,21094 -82089,COc1ccc(-c2[nH]ncc2CN(CC2CCC(=O)N2)C(C)C)cc1F,0,0.19271174,20698 -82096,CC(c1nccs1)N(C)c1nc2nonc2nc1N(C)C,0,0.42574155,6204 -82100,COCCCNc1nc2nonc2nc1N1CCN2CCCC2C1,0,0.20024467,19986 -82103,CN(Cc1cccnc1)Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.564694,2762 -82106,Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnccn2)c(C)s1,0,0.48856863,4442 -82107,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N(CC1CCC1)CC1CCCO1,0,0.08867876,28523 -82110,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccoc2)CC1,0,0.19103801,20850 -82119,COc1cccc(CNC(=O)CCC2CCCN(c3cc(C)nc(N4CCCC4)n3)C2)c1,0,0.28098148,13457 -82126,OCCC1CN(C/C(Cl)=C/c2ccccc2)CCN1C1CCCCC1,0,0.31468484,11269 -82127,CCC1C(=O)NCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C,0,0.29167366,12648 -82131,OCCC1CN(Cc2ccccc2-c2ccco2)CCN1Cc1ccsc1,0,0.21217744,18911 -82137,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cccc3nccnc23)CC1,0,0.42874947,6113 -82139,CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)cn1,0,0.32429263,10692 -82143,CCc1nccn1CCC(=O)N1CCc2c([nH]c3ccccc23)C1CC(C)C,0,0.41579333,6564 -82146,Clc1cccc2c1CCN(Cc1nc(-c3cnccn3)no1)C2,0,0.11315583,27271 -82147,CC(C)CCc1noc(CN2CCC(C(=O)N3CCOCC3)CC2)n1,0,0.074302636,29000 -82155,CN(Cc1cn(C)nc1-c1ccccc1F)CC1CCN(Cc2ccccc2)CC1,0,0.37103045,8359 -82159,CC(=O)Nc1ccc2nc(CN3CCC(CO)(CCc4ccccc4)CC3)ccc2c1,0,0.38756877,7683 -82160,COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccncn2)c(OC)c1,0,0.07627249,28945 -82162,O=C(CCC1CCCN(C(=O)c2ccsc2)C1)N1CCN(c2ccccn2)CC1,0,0.084284626,28681 -82163,O=C(CCc1nnc(COc2ccccc2)o1)NC1(c2ccccc2)CC1,0,0.14795278,24721 -82168,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OCc4ccccc4)c3)N3CCC[C@@]123,0,0.27831146,13629 -82170,CC(C)N1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)CC2CCO)CC1,0,0.1510058,24454 -82171,Cc1cccc(N2CCN(Cc3nc(C4CC4)no3)CC2)n1,0,0.16171364,23453 -82173,O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13413468,25838 -82175,Cc1ccc(C2(c3noc(CN4CCC(C(=O)N5CCOCC5)CC4)n3)CCCC2)cc1,0,0.12465116,26508 -82176,CC(C)CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,0,0.08704121,28572 -82177,COc1ccccc1-n1cc(CN2CCN(C3CCCCC3)C(CCO)C2)cn1,0,0.232904,17098 -82178,O=C(NCC1CCCO1)C1CCN(C2CCN(Cc3cccs3)CC2)CC1,0,0.20176497,19848 -82180,CC(CNC(=O)CCc1nnc(CCC2CCCCC2)o1)c1ccccc1,0,0.13674247,25632 -82183,OCCC1CN(Cc2ccc3c(c2)CCO3)CCN1C1CCCC1,0,0.21682717,18479 -82185,Fc1cccc(CN2CCN(Cc3nc(-c4cnccn4)no3)CC2)c1,0,0.13969219,25419 -82187,COCCN1CCC(CNCc2cn[nH]c2-c2ccc(C)c(C)c2)C1,0,0.33693215,9995 -82191,CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccoc2)cs1,0,0.11597495,27086 -82197,Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,0,0.20084473,19924 -82200,CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1,0,0.087678865,28548 -82204,Cc1ccc(C2(c3noc(CN(C)CC4CCCCO4)n3)CCCC2)cc1,0,0.24023923,16477 -82207,CCc1ccc(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)o1,0,0.1695439,22766 -82209,CC(C)c1cc(CN2CCN(C3CCCC3)C(CCO)C2)[nH]n1,0,0.22805358,17508 -82212,COc1ccccc1N1C[C@@H]2C[C@@H](c3ccco3)N3CCC[C@@]23C1=O,0,0.3830999,7859 -82216,Cc1cc(-c2nnc(CCC(=O)N(C)C(C)c3cccs3)o2)no1,0,0.14712957,24795 -82225,CCOC(=O)CC1COCCN1Cc1cn[nH]c1-c1cc(OC)c(OC)c(OC)c1,0,0.33995318,9846 -82226,O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NC1CCC1,0,0.17218149,22536 -82231,CN(Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1)CC1CCOCC1,0,0.4699566,4932 -82233,CC(C)N1CCC(N2CCN(Cc3cccnc3)CC2CCO)CC1,0,0.20859659,19237 -82234,CC(C)=CCN1CCN(Cc2cccn2-c2ncccn2)CC1CCO,0,0.20667383,19388 -82235,COc1ccc(Cc2noc(CN(C)CC3CCN(Cc4ccccc4)CC3)n2)cc1OC,0,0.17209888,22546 -82238,Cc1ccc(CNC(=O)CCC2CCCN(Cc3cccc4c3OCO4)C2)o1,0,0.17905216,21952 -82243,CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)no[n+]4[O-])C2)cc1,0,0.14497621,24980 -82245,CCOC(=O)C1CCCN(Cc2nc(CC3CC3)no2)C1,0,0.100597546,27974 -82246,c1ccc(-c2noc(CN3CCc4sccc4C3)n2)cc1,0,0.07736728,28912 -82255,O=C(c1cccc2ccccc12)C1CCCN(C(=O)C2CCOCC2)C1,0,0.19821425,20179 -82256,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCCn1cccn1,0,0.15620351,23975 -82257,O=C(c1nc2ccccn2c1CNCCCn1ncc2ccccc21)N1CCCC1,0,0.34902772,9402 -82258,CN(Cc1nc(-c2cccs2)no1)CC(O)c1ccccc1,0,0.2650215,14622 -82259,O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)CCn2cnnn2)C1,0,0.23002437,17342 -82261,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1,0,0.20265733,19759 -82263,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCSC2)CC1,0,0.2059118,19446 -82271,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1,0,0.27229926,14082 -82273,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1,0,0.15897766,23720 -82279,CC(C)c1csc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)n1,0,0.17079847,22664 -82283,O=C(C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCOCC1,0,0.06458936,29217 -82284,CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCC(CN2CCCC2=O)C1,0,0.22929923,17400 -82289,OCC1CCCCN1CCNCc1cn[nH]c1-c1cccc2ccccc12,0,0.35793325,9002 -82290,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)C2CC(=O)N(C3CC3)C2)CC1,0,0.1428932,25150 -82292,COc1ccccc1C(=O)C1CCCN(C(=O)CN2CCCCC2=O)C1,0,0.11679549,27035 -82293,CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2cncs2)CC1,0,0.17393485,22384 -82294,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)NC(=S)N2)CC1,0,0.19855744,20143 -82300,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1,0,0.2205467,18150 -82301,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,0,0.122092694,26693 -82302,O=C(C1CCN(C2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1)N1CCCC1,0,0.2143598,18702 -82304,O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1,0,0.07329129,29024 -82305,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CCN2CCCC2=O)CC1,0,0.1128332,27296 -82311,COCC1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1,0,0.17257398,22497 -82316,CN(C(=O)CC1C(=O)NCCN1CC1CCCCC1)C1CCOCC1,0,0.13425781,25829 -82317,CN(Cc1nc2c(s1)CCCC2)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.15990472,23633 -82322,COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1,0,0.32064363,10915 -82330,CN(Cc1ccc2nonc2c1)Cc1nc(CC2CC2)no1,0,0.13898359,25468 -82332,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3ncccc3c2)C1,0,0.43047398,6063 -82333,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2cccnc2)C1,0,0.44949603,5521 -82334,O=C(NC1CC1)C1CCN(C2CCN(C(=O)/C=C/c3cccs3)CC2)CC1,0,0.14431104,25031 -82337,CC(C)NC(=O)C1CCN(C2CCN(Cc3ccc4cccc(F)c4n3)CC2)CC1,0,0.2487435,15840 -82341,CCOC(=O)C1CCCN(Cc2nc(C3CC3)no2)C1,0,0.12870832,26219 -82347,COc1ccc(C(=O)C2CCCN(C(=O)COc3ccc(C(C)=O)cc3)C2)cc1F,0,0.14846444,24686 -82350,Cc1ccc(CNC(=O)CCC2CCCN(Cc3ccc4cccc(F)c4n3)C2)o1,0,0.7227599,747 -82353,Cc1ccc(-c2nnc(CCC(=O)NCc3csc(C)n3)o2)s1,0,0.1530108,24278 -82356,Cc1ccc(-c2[nH]ncc2CNCCCOc2cccnc2)cc1C,0,0.46947378,4953 -82357,CC(C)N1CCC(N2CCN(Cc3nc4ccccc4s3)CC2CCO)CC1,0,0.20120181,19901 -82363,COc1ccc(-c2[nH]ncc2CN(C)CC2CCCCO2)cc1F,0,0.34339076,9654 -82364,CC(C)CCc1noc(CN2CCN(c3ccc(Cl)cn3)CC2)n1,0,0.13500544,25764 -82365,CN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)C1CCOCC1,0,0.16852313,22854 -82367,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3nccnc23)CC1,0,0.43595693,5916 -82368,CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.075267404,28974 -82378,COc1ccc(-c2[nH]ncc2CN(CCO)CC23CC4CC(CC(C4)C2)C3)c(OC)c1,0,0.47664198,4745 -82379,Cc1cccc(CN2CCN(Cc3ccc(-n4cccn4)cc3)CC2CCO)n1,0,0.17304127,22457 -82381,c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)cc1,0,0.12597136,26407 -82385,C/C(=C\c1ccco1)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1,0,0.17254587,22499 -82386,COc1cccc(CN2CCN(c3nc4nonc4nc3N3CCCCC3)CC2=O)c1,0,0.3781252,8061 -82387,Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cnc[nH]2)c(C)s1,0,0.524865,3531 -82389,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2=C(C)OCCO2)CC1,0,0.19540162,20433 -82391,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccc(C)s2)c(OC)c1,0,0.19899228,20104 -82397,COc1ccccc1CN1CCN(Cc2nc(-c3cccs3)no2)CC1,0,0.22705685,17595 -82399,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCCOc2cccnc2)cc1,0,0.34663555,9517 -82403,CC(C)NC(=O)C1CCN(C2CCN(C(=O)C3=CCCC3)CC2)CC1,0,0.17653513,22163 -82408,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCc1ccco1,0,0.1112264,27401 -82414,Cc1cc(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)nn1C,0,0.124546684,26517 -82417,c1ccc2oc(-c3[nH]ncc3CN3CCC(N4CCSCC4)CC3)cc2c1,0,0.36196962,8828 -82421,CC1=C(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)OCCO1,0,0.33843356,9913 -82422,OCCC1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1C1CCCC1,0,0.19183142,20783 -82426,COCCNc1nc2nonc2nc1N(C)CC1CCCCO1,0,0.27135736,14136 -82429,COCCNc1nc2nonc2nc1N(C)CCC1CCCCO1,0,0.3144076,11283 -82430,Cn1cc(CN(Cc2ccccn2)C[C@@H]2CCC(=O)N2)c(-c2ccccc2F)n1,0,0.31332734,11343 -82431,O=C(NCc1ccccc1)N1CCC(CO)(CCc2ccccc2)CC1,0,0.24907589,15816 -82438,Cc1ccc(C2(c3noc(CN(C)Cc4cccnc4)n3)CCCC2)cc1,0,0.19815657,20184 -82440,Cc1cc(-c2nnc(CCC(=O)N(C)Cc3ccsc3)o2)no1,0,0.122934796,26639 -82449,Fc1ccc(C2CCCCN2Cc2nc(CC3CC3)no2)cc1,0,0.12014407,26812 -82452,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1,0,0.13178217,26010 -82454,O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCN1CCCc2ccccc21,0,0.1473373,24778 -82457,Cc1nc(C)c(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1,0,0.49218088,4324 -82459,c1ccc(COC2CCCN(Cc3nc(Cc4ccccc4)no3)C2)cc1,0,0.18437143,21461 -82460,Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)nn1C,0,0.120000966,26819 -82461,Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(=O)c2ccccc2)C1,0,0.21868668,18327 -82464,Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)n[nH]1,0,0.21534945,18613 -82468,CC(c1ccncn1)N(C)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1,0,0.097545534,28133 -82471,O=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1,0,0.0812413,28776 -82472,Cc1ccc(C2(c3noc(CN(C)CC4COCCO4)n3)CCCC2)cc1,0,0.21321574,18803 -82473,O=C(CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1,0,0.13946374,25437 -82475,NC(=O)C1CCCN(CCNCc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.32306984,10778 -82477,O=C(NCCn1cccn1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.1905035,20907 -82478,O=C(c1ccccn1)C1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.52140534,3606 -82483,Cc1nc(C(C)N(C)Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)c(C)s1,0,0.251398,15647 -82484,Cn1cc(CN2CCCCC2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1,0,0.34928066,9394 -82487,CCN1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)[C@@H](C)C1=O,0,0.09867861,28072 -82496,CC(C)CN1CCN(Cc2ccc(CN3CCCCC3)s2)CC1CCO,0,0.16475274,23188 -82498,FC(F)(F)c1cccc(Cc2noc(CN3C[C@@H]4CCC[C@H]3C4)n2)c1,0,0.18105373,21756 -82501,CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3ncccc3c2)on1,0,0.3798929,7986 -82502,CN(Cc1nc(Cc2ccccc2F)no1)[C@@H]1CS(=O)(=O)C[C@H]1O,0,0.18847282,21077 -82504,Cc1cc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(C)o1,0,0.1456809,24915 -82507,c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)nc1,0,0.09816507,28102 -82508,COc1ccc(-n2ccnc2CN2CCCC(CO)(Cc3cccc(OC)c3)C2)cc1,0,0.4598365,5229 -82510,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2nccn2CC)CC1,0,0.29160154,12654 -82511,CCc1nc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)c(C)[nH]1,0,0.27073,14187 -82514,CN(CCCN1CCOCC1)Cc1nc(-c2ccccc2)no1,0,0.07844367,28878 -82515,Cn1cnnc1Sc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)o1,0,0.124060065,26565 -82518,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1,0,0.48556334,4507 -82520,O=C1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)=NN1,0,0.4383327,5839 -82521,O=C(NCCn1cccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.2820456,13388 -82522,c1csc(-c2noc(CN3CCN4CCCC4C3)n2)c1,0,0.13872823,25488 -82523,OCCC1CN(Cc2cnc(N3CCCC3)s2)CCN1Cc1ccccc1,0,0.1258161,26424 -82525,OCCC1CN(Cc2ccc3nsnc3c2)CCN1CCc1ccccc1,0,0.24991754,15747 -82531,O=C(NCCc1cn2ccccc2n1)c1cc(COc2ccc3ncccc3c2)on1,0,0.23635866,16810 -82541,COc1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1,0,0.14494772,24981 -82542,c1ccc(CCC2CCCCN2Cc2cn[nH]c2-c2cc3ccccc3o2)nc1,0,0.46941492,4955 -82543,CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.3429572,9678 -82544,Cc1cc(C)n(-c2cccc(CN3CCC(CO)(Cc4ccccc4)CC3)c2)n1,0,0.20824805,19269 -82545,CCN1CC(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)CC1=O,0,0.16750011,22952 -82549,C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN2CCc3sccc3C2)C[C@H](C)O1,0,0.37473845,8206 -82550,CCOC(=O)N1CCC(NCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)CC1,0,0.24220653,16327 -82551,CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cccc(C)n2)CC1,0,0.21028575,19094 -82552,CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2ccn[nH]2)CC1,0,0.21363275,18764 -82553,OCC1(Cc2ccccc2)CCN(Cc2cnc(-c3cccc4ccccc34)nc2)CC1,0,0.65047115,1436 -82554,CC(C)N(Cc1nc(COc2ccccc2)no1)Cc1nccn1C,0,0.16732329,22971 -82556,OCCC1CN(Cc2cccn2-c2ccccn2)CCN1C1CCCCC1,0,0.2571143,15238 -82557,c1ccc(Cc2noc(CN3CCN(CCOc4ccccc4)CC3)n2)cc1,0,0.2951152,12429 -82562,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1,0,0.19091602,20859 -82567,CN(CCN1CCc2ccccc2C1)Cc1nc(-c2ccc3c(c2)OCO3)no1,0,0.18438439,21460 -82570,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3ncccc23)C1,0,0.41438472,6608 -82573,CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)C2CCC2)CC1,0,0.10744321,27615 -82574,CC(c1ccon1)N(C)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.1939081,20576 -82576,CN1C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]23C1=O,0,0.22172233,18057 -82577,O=C(CCC1CCCN(C(=O)C2=CCCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.08743791,28557 -82581,CCN(CCn1cccn1)C(=O)CCc1nnc(-c2ccccc2)o1,0,0.1407161,25315 -82585,O=C1CC(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21,0,0.124557145,26514 -82588,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCCC1,0,0.24638827,16021 -82591,Cc1cccn2c(CN(C)CCC3CCCCO3)c(C(=O)N3CCCCC3)nc12,0,0.21257868,18872 -82594,CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)s1,0,0.16591334,23085 -82595,Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCc2ccccc2)C(CCO)C1,0,0.28938112,12822 -82596,OC(COc1ccccc1CNCc1cccnc1)CN1CCc2ccccc2C1,0,0.31235,11400 -82603,Cc1nn(C)c(C)c1CN(Cc1nc(CCC(C)C)no1)C(C)C,0,0.13261518,25953 -82611,CN(Cc1cnccn1)Cc1ccccc1OCC(O)CN1CCc2ccccc2C1,0,0.21053162,19068 -82615,CN1CCC(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1,0,0.33415082,10139 -82621,CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccncc2)C1,0,0.2089841,19203 -82632,OCCC1CN(Cc2cc3c(cc2Cl)OCO3)CCN1C1CCCCC1,0,0.22258994,17968 -82633,O=C(Nc1cccc(Cl)c1)N1CCC(CO)(CCOc2ccccc2)CC1,0,0.32540014,10627 -82649,Cc1ccn2c(CNCC3OCCc4ccccc43)c(C(=O)N3CCCCCC3)nc2c1,0,0.49859738,4136 -82650,COC1CCN(C(=O)CC2C(=O)NCCN2CC(C)(C)C)CC1,0,0.10760248,27603 -82652,Cc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCC2)o1,0,0.19695655,20278 -82653,COc1cccc(CN(C)Cc2nc(C3CC3)no2)c1,0,0.2031177,19708 -82659,COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccoc1,0,0.077333555,28914 -82661,CN(Cc1cccnc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.5465218,3075 -82664,Cc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)s1,0,0.35931098,8940 -82665,O=C(NC1CCN(Cc2ccccc2)C1)c1cc(COc2ccc(F)cc2F)on1,0,0.37295294,8275 -82666,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCC1,0,0.24638827,16022 -82667,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCn1cccn1,0,0.18694037,21232 -82669,Cc1cccc(OC2CCN(Cc3c(C(=O)N4CCCC4)nc4ccccn34)CC2)c1,0,0.37594414,8152 -82672,Fc1cccc(C2CCCCN2Cc2nc(C3CC3)no2)c1,0,0.14743192,24766 -82673,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1nc2ccccc2s1,0,0.14297749,25140 -82676,C1CC(CN2CCOCC2)CN(Cc2nc(CC3CC3)no2)C1,0,0.08740856,28559 -82682,CC(C)CCN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1CCO,0,0.13918693,25457 -82686,OCCC1CN(Cc2ccccc2OC2CCCC2)CCN1Cc1ccsc1,0,0.15426664,24165 -82688,COC(=O)c1ccc(-c2noc(CN3C[C@H]4CC[C@H]3C4)n2)cc1,0,0.10978325,27488 -82691,C1CCC(Nc2nc3nonc3nc2N2CCSCC2)C1,0,0.1724162,22510 -82694,OCCC1CN(Cc2cccc3nccnc23)CCN1C1CCCC1,0,0.19408521,20559 -82695,CN(Cc1cnccn1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.08496436,28652 -82696,c1ccc(C(c2ccccc2)c2noc(CN3CCC(c4ccncc4)CC3)n2)cc1,0,0.1587409,23736 -82704,CSc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,0,0.21893308,18309 -82708,Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)C1CCOC1,1,0.25969282,15031 -82710,c1ccc(CN2CCCC3(CCCN(Cc4nc(CC5CC5)no4)C3)C2)cc1,0,0.20075871,19936 -82714,Cc1nc(C(C)NC(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)cs1,0,0.19354394,20616 -82719,COc1ccc(OCC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1,0,0.40509284,6966 -82720,Cn1c(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)nc2ccccc21,0,0.3666135,8572 -82723,CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2cccc3ccccc23)C1,0,0.33025476,10345 -82724,O=C(CCc1nnc(COc2ccccc2)o1)NCCc1cccs1,0,0.10185207,27915 -82726,COc1cccc(CC2(CO)CCCN(Cc3ccccc3-c3ccco3)C2)c1,0,0.41317517,6659 -82733,CN(C)C(=O)CN1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)CC1,0,0.25815824,15156 -82735,OCCC1CN(Cc2nc3c(s2)CCCC3)CCN1CCc1ccccc1,0,0.20029132,19979 -82736,O=C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CCN1,0,0.084300265,28680 -82754,OCCC1CN(Cc2cccn2-c2nccs2)CCN1C1CCCCC1,0,0.23044221,17300 -82756,O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NC1CC1,0,0.1266176,26359 -82763,COCC1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,0,0.11036673,27450 -82764,CCn1ccnc1CN(C)Cc1nc(CCC(C)C)no1,0,0.16207692,23425 -82765,COc1ccc(-c2[nH]ncc2CN(C)C(C)c2ccncn2)c(F)c1,0,0.35470846,9164 -82767,CN(Cc1cc2cc(F)ccc2[nH]1)Cc1nc(-c2cnccn2)no1,0,0.17909943,21948 -82768,O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1,0,0.18287084,21599 -82770,Fc1ccc(-n2cc(CNCCc3ccncc3)c(-c3ccccc3Cl)n2)cc1,0,0.22593932,17685 -82771,CN(Cc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1,0,0.112442255,27327 -82775,CCc1ccc(CN(C)C(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)nc1,0,0.1694154,22777 -82777,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1cccnc1,0,0.15001169,24552 -82780,OCCC1CN(Cc2cccn2-c2ncccn2)CCN1C1CCCC1,0,0.21875641,18320 -82781,Cn1cc(CN2CCc3sccc3C2)c(-c2ccccc2F)n1,0,0.38708183,7700 -82783,CN(CCC1CCCCO1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.12990424,26135 -82785,Cn1cc(CNCc2ccc(OC(F)(F)F)cc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.56363195,2781 -82787,O=C1CCN(C2CCN(Cc3nc(Cc4ccccc4F)no3)CC2)CCN1,0,0.25714397,15234 -82788,CCOC(=O)C1(CCCc2ccccc2)CCN(CCCn2cccn2)CC1,0,0.2968607,12325 -82790,Cc1nonc1OCCNCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.31945544,10985 -82791,CCCN1CCC(NC(=O)CCc2nnc(-c3ccccc3)o2)CC1,0,0.10673819,27652 -82797,C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CNCC[C@@H]2C[C@@H]3C=C[C@H]2C3)C[C@H](C)O1,0,0.2745645,13910 -82799,Cc1cccn2c(CN3CCCC(c4ccccc4)C3)c(C(=O)N3CCOCC3)nc12,0,0.17205809,22549 -82803,CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)s3)N3CCC[C@@]23C1=O,0,0.1712496,22627 -82804,Cc1cccn2c(CNCCCn3ncc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.36288092,8781 -82806,Cc1oc(-c2cccs2)nc1CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21,0,0.12201427,26697 -82810,Cc1cc(CNCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)nn1C,0,0.346855,9503 -82817,O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCCO1,0,0.10317242,27851 -82819,CN(Cc1nc(-c2cccs2)no1)CC1COCCO1,0,0.15028779,24522 -82820,OCC1(CCOc2ccccc2)CCN(Cc2nc3ccc(F)cc3[nH]2)CC1,0,0.44301024,5712 -82821,Cc1cc(-c2nnc(CCC(=O)NC(Cc3ccccc3)c3ccccc3)o2)no1,0,0.15242898,24331 -82822,CCOC(=O)N1CCN(Cc2nc(C3CC3)no2)CC1,0,0.079637095,28839 -82824,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CCCN(C(N)=O)C2)CC1,0,0.15557979,24030 -82826,Cc1ccc(-c2nc(CN(C)C3CCOCC3)c(C)o2)s1,0,0.2699947,14241 -82829,CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCN(CC)CC2)CC1,0,0.09196666,28386 -82834,C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)C1CCS(=O)(=O)C1,0,0.109704524,27494 -82835,O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F,0,0.069341384,29114 -82839,COC(=O)C1CCCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.09953983,28024 -82840,CN(Cc1ccc2nonc2c1)Cc1nc(Cc2cccc(F)c2)no1,0,0.27261934,14063 -82845,CN(C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)C1CCOCC1,0,0.20859438,19239 -82848,O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(c2ccccc2F)CC1,0,0.16536036,23139 -82849,Cc1nn(C)cc1CN(C)Cc1ccc(OCC(O)CN2CCCCC2)cc1,0,0.32215616,10826 -82852,Cc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)n1,0,0.16788946,22913 -82855,CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccco2)CC1,0,0.28551874,13122 -82856,NC(=O)C1CCCN(CCCNCc2cn[nH]c2-c2ccc(-c3ccccc3)cc2)C1,0,0.35400423,9208 -82861,C1CC1Cc1noc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)n1,0,0.17002754,22733 -82865,CCN1CCC2(CCN(Cc3cn[nH]c3-c3ccc(OC)c(F)c3)C2)C1,0,0.37008682,8402 -82868,CN(CC1COCCO1)c1nc2nonc2nc1N1CCSCC1,0,0.17319813,22448 -82869,COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4cnn(C)c4)C3)ccc2c1,0,0.22299118,17931 -82871,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCc2cnccn2)CC1,0,0.14299078,25138 -82873,OCCC1CN(Cc2cccc(OC3CCCC3)c2)CCN1Cc1ccsc1,0,0.17805143,22036 -82874,Cc1cc(CN(C)Cc2ccc(OCC(O)CN(C)Cc3ccccc3)cc2)on1,0,0.37883168,8032 -82881,COc1cccc(CC2(CO)CCCN(Cc3ccc(CN4CCCCC4)s3)C2)c1,0,0.24091478,16422 -82885,O=C(c1nc2ccccn2c1CNCCCn1ncc2ccccc21)N1CCOCC1,0,0.20744845,19319 -82892,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCc2cccnc2)cc1,0,0.37387168,8242 -82894,Cc1cccc(Cc2nnc(CCC(=O)NCc3cnc4ccccn34)o2)c1,0,0.114535935,27195 -82896,Cc1nc(CN2CCN(C(=O)CCc3nnc(Cc4c[nH]c5ccccc45)o3)CC2)cs1,0,0.20204909,19818 -82897,OCCC1CN(Cc2nc3ccccc3s2)CCN1C1CCCCC1,0,0.19163549,20809 -82902,CCOC(=O)C1CCCN(Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1,0,0.20664394,19393 -82903,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123,0,0.370858,8367 -82907,Cn1cc(CN2CCN(Cc3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1,0,0.31269443,11384 -82909,COCCCNc1nc2nonc2nc1N1CCN(Cc2cccc(C)c2)CC1,0,0.36419037,8693 -82916,OCCC1CN(Cc2cnc(-c3ccccc3)s2)CCN1CCc1ccccc1,0,0.3373563,9961 -82919,Cc1cc(C)n(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(C)o2)n1,0,0.14900373,24643 -82921,O=C(C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1)N1CCOCC1,0,0.1201673,26811 -82927,Cc1cccc(SC2CCN(Cc3nc(CC4CC4)no3)CC2)c1,0,0.17690268,22128 -82929,c1ccc(CCC2CCCCN2Cc2nc(-c3ccc4c(c3)OCO4)no2)nc1,0,0.10764672,27600 -82930,COc1ccc(-c2[nH]ncc2CN2CCN(C3CCCCC3)C(=O)C2)cc1F,0,0.3296682,10382 -82937,CC(C)N1CCC(N2CCN(C3CCCCCC3)CC2CCO)CC1,0,0.3100017,11538 -82940,OC(COc1ccc(CN2CCSCC2)cc1)CN1CCCCC1,0,0.20295878,19726 -82943,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCCC1,0,0.1258086,26426 -82944,COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)o1,0,0.2597841,15028 -82950,C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1,0,0.09134895,28414 -82951,CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1,0,0.10292502,27863 -82952,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCC1CC12CCCCC2,0,0.16667095,23029 -82953,O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC(OCc2cccnc2)CC1,0,0.32911697,10413 -82954,CCN(CCn1cccn1)Cc1ccccc1OCC(O)CN1CCc2ccccc2C1,0,0.32065046,10914 -82958,Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2=O)c1,0,0.28543672,13129 -82960,Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccoc2)nc2c1CCCC2,0,0.21083593,19034 -82961,CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)n[nH]1,0,0.0964764,28181 -82967,CN1CCN(Cc2nc(-c3cccs3)no2)CC1c1ccccc1,0,0.18484478,21420 -82968,O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)=NN1,0,0.35738173,9026 -82969,CN1Cc2ccccc2CC1CNCc1c(C(=O)N2CCCC2)nc2ccccn12,0,0.38223532,7890 -82972,CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)CCOc2ccccc2)C1,0,0.11221662,27343 -82980,c1ccc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)nc1,0,0.13354462,25881 -82981,Cc1cc(-c2nnc(CCC(=O)N(CC3CC3)CC3CCCO3)o2)no1,0,0.10987609,27480 -82986,O=C(CCc1nnc(CCC2CCCCC2)o1)NCCc1ccccn1,0,0.086490475,28594 -82989,Cc1ccccc1CC1(CO)CCCN(C(=O)CCCN2CCCCC2=O)C1,0,0.116958864,27020 -82990,c1cncc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)c1,0,0.13745426,25585 -82992,c1csc(-c2noc(CN3CCc4sccc4C3)n2)c1,0,0.17987138,21866 -82993,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)c1C,0,0.44165277,5753 -82994,O=C(NC1CC1)C1CCN(C2CCN(C(=O)CCOc3ccccc3)CC2)CC1,0,0.1065035,27663 -82995,OCCC1CN(Cc2ccncc2)CCN1C1CCCC1,0,0.15956666,23667 -82999,CCCN(CC1CC1)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.20370857,19651 -83001,O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NC1CC1,0,0.19587341,20383 -83002,CC(C)N1CCCC(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.10322951,27848 -83004,Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO,0,0.3688689,8463 -83005,Cc1cccc(Cc2nnc(CCC(=O)NCc3cn4ccccc4n3)o2)c1,0,0.09558601,28226 -83007,Cc1cc(C)n(-c2ccc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)cc2)n1,0,0.09049439,28448 -83011,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccc4c3OCO4)N3CCC[C@@]123,0,0.27115193,14157 -83013,Cc1cccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)n1,0,0.152084,24361 -83018,CN1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O,0,0.23017938,17328 -83021,CCOC(=O)C1(CC2CC2)CCN(Cc2ccc3cccc(F)c3n2)CC1,0,0.3544173,9184 -83022,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCCn2cncn2)CC1,0,0.09817748,28100 -83024,O=C(NCC1CCCO1)C1CCN(C2CCN(C3CCCCCC3)CC2)CC1,0,0.2622502,14838 -83026,O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCC1CC1,0,0.15904969,23710 -83028,CC1(C)C(=O)NCCN1C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.11492589,27162 -83029,CSc1ccccc1C(=O)C1CCCN(C(=O)c2ccc(N3CCOCC3)cc2)C1,0,0.244258,16173 -83030,COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3ccsc3)o2)c1,0,0.15552394,24038 -83031,CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nccn1C,0,0.48379138,4546 -83034,Cc1ccc(C2(c3noc(CN4CCC(c5ccncc5)CC4)n3)CCCC2)cc1,0,0.18722972,21197 -83040,COc1ccccc1CCc1nnc(CCC(=O)NCCCOc2cccnc2)o1,0,0.11310704,27278 -83043,CN(Cc1nc2ccc(Cl)cc2[nH]1)Cc1nc(-c2cnccn2)no1,0,0.40705115,6893 -83046,Cc1ccc(-n2cc(CN(C)CCc3cn[nH]c3)c(-c3cccc(C)c3)n2)cc1,0,0.49450034,4249 -83051,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCC2=NNC(=O)CC2)CC1,0,0.1577805,23817 -83056,Cc1cccn2c(CNCC3OCCc4ccccc43)c(C(=O)N3CCCCC3)nc12,0,0.34627587,9539 -83058,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)Cc3ccsc3)CC2)CC1,0,0.14327738,25118 -83059,OCCC1CN(Cc2ccon2)CCN1CCc1ccccc1,0,0.14436176,25025 -83063,CC(C)N1CCN(Cc2ccccc2-c2ccco2)CC1CCO,0,0.19054161,20900 -83064,CC(=O)c1cc(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)cs1,0,0.15040313,24515 -83065,Cc1nonc1N1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)CC1,0,0.35961333,8917 -83082,COc1ccc(C(=O)N2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1,0,0.13310824,25913 -83099,Cc1oc(-c2ccc(F)cc2)nc1CN(Cc1ccccn1)CC1CCCO1,0,0.13118176,26051 -83100,Cc1cccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)n1,0,0.20676881,19376 -83103,CN(CCc1cn[nH]c1)Cc1nc(C(c2ccccc2)c2ccccc2)no1,0,0.2265266,17639 -83112,c1ccc(C2CCCN(Cc3nc(CC4CC4)no3)CC2)cc1,0,0.16460879,23197 -83118,c1csc(C2CCCN2c2nc3nonc3nc2NC2CC2)n1,0,0.20745371,19318 -83123,CC(C)N1CCC(N2CCN(Cc3cc4c(cc3Cl)OCO4)CC2CCO)CC1,0,0.21670032,18487 -83125,Cc1cccc(N2CCN(Cc3nc(-c4cccc(Oc5ccccc5)c4)oc3C)CC2)n1,0,0.3709484,8364 -83127,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1,0,0.0931986,28326 -83131,CN(Cc1cnccn1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12,0,0.5579433,2875 -83134,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1,0,0.15742832,23857 -83135,CN(Cc1nc(-c2cccs2)no1)CC1(N2CCOCC2)CCCCC1,0,0.13638216,25656 -83137,COc1ccc(Cc2noc(CN3CCCN(Cc4ccc(F)cc4)CC3)n2)cc1OC,0,0.2921726,12610 -83139,CN(CCCN1CCCCC1)C(=O)CCc1nnc(C2CCCCC2)o1,0,0.15401427,24191 -83142,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F,0,0.2943263,12486 -83143,OCCC1CN(Cc2cn[nH]c2C2CCCCC2)CCN1C1CCCCC1,0,0.21360923,18767 -83148,COc1ccc(CCc2nnc(CCC(=O)NCc3ccc4ncccc4c3)o2)cc1,0,0.25239307,15560 -83157,COCC1CCCCN1Cc1cn[nH]c1-c1ccc2cc(OC)ccc2c1,0,0.45372203,5405 -83158,CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)C(CCO)C2)s1,0,0.20414887,19618 -83159,Cc1cccc(Cc2nnc(CCC(=O)N(CC3CC3)CC3CCCO3)o2)c1,0,0.106878385,27646 -83160,COC(c1ccccc1)c1nnc(CCC(=O)NCc2ccc3ncccc3c2)o1,0,0.09254668,28360 -83161,CCN(Cc1ccncc1)C(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.08934516,28488 -83162,CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1CC1CCCCC1,0,0.0899274,28473 -83165,O=C(CCc1nnc(CCc2ccccc2)o1)N1CCCCC1CCn1cccn1,0,0.14243174,25184 -83177,COc1ccc(-c2nc(CN(CC3CCC(=O)N3)C(C)C)c(C)o2)c(C)c1C,0,0.2143641,18701 -83178,COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1,0,0.28567493,13111 -83179,O=C(NCC1CCCO1)C1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1,0,0.1905602,20896 -83184,CN(Cc1ccno1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2,0,0.36479416,8660 -83192,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCOc1cccnc1,0,0.28739393,12982 -83200,O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCc2cnccn2)C1,0,0.16450673,23210 -83203,CC(c1ccon1)N(C)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12,0,0.23063575,17283 -83211,CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCCOc1cccnc1,0,0.28203762,13389 -83217,C1CN(CC2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)CCO1,0,0.202543,19767 -83218,Cc1ccc(-c2nnc(CCC(=O)NCC(C)Oc3cccnc3)o2)s1,0,0.25652668,15285 -83220,Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cnc(N4CCOCC4)s3)N3CCC[C@@]23C1=O,0,0.23142254,17211 -83223,CC(C)N1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1CCO,0,0.37940678,8007 -83230,CN(Cc1nc(CC2CC2)no1)CC12CC3CC(CC(C3)C1)C2,0,0.17922027,21935 -83243,COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCC(N4CCCCC4)CC3)o2)c1,0,0.12803382,26259 -83265,Cc1oc(-c2cc(F)ccc2F)nc1CN(C)Cc1ccc2nccnc2c1,0,0.26652426,14519 -83268,Cc1cccc(CN2CCN(Cc3cccc(-n4cccn4)c3)CC2CCO)n1,0,0.23776446,16698 -83269,Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)o1,0,0.16081743,23548 -83275,COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2ccc3ccccc32)c1OC,0,0.12138823,26737 -83283,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCn1cccn1,0,0.13988273,25396 -83286,COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1,0,0.09969588,28018 -83297,O=C(CCc1nnc(CCCc2ccccc2)o1)NC(C1CC1)C1CC1,0,0.1628101,23358 -83310,CCOC(=O)C1(CC2CC2)CCN(Cc2cn(C)c3ccccc23)CC1,0,0.20082323,19929 -83312,CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCN(CC3CC3)CC2)CC1,0,0.17710264,22110 -83318,Cc1ncccc1C(=O)N1CCCC(CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1,0,0.18607357,21307 -83321,CCN(CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12,0,0.24870303,15845 -83323,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)CC1,0,0.12129471,26741 -83324,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NC1CCC1,0,0.19572736,20399 -83327,O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)NCc2ccccc2)C1,0,0.16380607,23259 -83329,COc1cccc(CN2CCN(Cc3nc(-c4cccc(F)c4F)oc3C)CC2=O)c1,0,0.2562906,15301 -83330,COc1cc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cccnc2)cc(OC)c1,0,0.11211213,27347 -83331,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c([nH]c2=O)CCCC3)n1,0,0.33682734,9998 -83332,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1,0,0.354715,9163 -83333,COc1ccc(-c2[nH]ncc2CN2CCC(OCc3ccccc3)CC2)c(F)c1,0,0.48364216,4554 -83339,Cc1cc(C(F)(F)F)nc(CCNCc2c(C(=O)N3CCCC3)nc3ccccn23)n1,0,0.42079428,6378 -83343,CC(C)(O)C#Cc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)s1,0,0.1917071,20793 -83349,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nonc4c3)N3CCC[C@@]123,0,0.24099721,16417 -83352,O=C(NCC1CCOCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.12632705,26382 -83354,O=C(C1CC12CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.207337,19327 -83358,CC(NC(=O)c1cc(COc2c(F)cccc2F)on1)c1cnn(-c2ccccc2)c1,0,0.19208884,20759 -83359,CC(C)N1CCC(N2CCN(CCCn3cccn3)CC2CCO)CC1,0,0.30316877,11948 -83360,CN(CCC1CCCCO1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2,0,0.33282232,10217 -83362,O=C(CCc1ccccc1)C(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1,0,0.19783556,20205 -83363,Cn1cc(CNCC2CCCO2)c(-c2ccc(Oc3ccccc3)cc2)n1,0,0.40829602,6844 -83368,Cn1cc(CCC(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)cn1,0,0.18161972,21703 -83377,O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccncc1)CC1CCCO1,0,0.109821916,27483 -83379,Cn1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(-c2ccccc2F)n1,0,0.37489867,8201 -83380,OC(c1ccccn1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1,0,0.21222712,18910 -83382,CC(C)N1CCC(N2CCN(Cc3cccc4nonc34)CC2CCO)CC1,0,0.18785915,21134 -83383,CN(C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)C1CCCCC1,0,0.2317961,17191 -83385,OC1(CNCc2cn[nH]c2-c2cc3ccccc3o2)CCCCC1,0,0.31070894,11497 -83388,Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.38845533,7645 -83394,CN(Cc1cccnc1)Cc1cn(C)nc1-c1cccc(Cl)c1,0,0.35563618,9109 -83395,CCN(CCn1cccn1)Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1,0,0.48333436,4562 -83397,CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CC(C)(C)NC(C)(C)C1,0,0.15874957,23735 -83398,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc4nonc4c3)N3CCC[C@@]123,0,0.34226364,9716 -83401,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cn(C)c3ccccc3c2=O)n1,0,0.250351,15714 -83405,OCCC1CN(Cc2cnc(-c3cccc4ccccc34)nc2)CCN1C1CCCCC1,1,0.5299633,3415 -83406,CCCc1cc(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)n(C)n1,0,0.123950034,26573 -83409,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCn1cccn1,0,0.11645205,27053 -83415,c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)nc1,0,0.4690743,4963 -83416,CC(C)N1CCC(N2CCN(Cc3cc(F)ccc3-n3cccn3)CC2CCO)CC1,0,0.2230849,17926 -83420,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N3CCCC3)s2)C1,0,0.17168744,22579 -83421,CC(CN(C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)CN1CCCC1,0,0.16234809,23393 -83423,CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nc2ccccc2[nH]1,0,0.13829194,25522 -83425,O=C(C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1)N1CCOCC1,0,0.12521169,26459 -83429,CC(C)NC(=O)C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1,0,0.17167553,22580 -83430,COCCCNc1nc2nonc2nc1N(C)CC1CCCN1C,0,0.26234367,14830 -83437,c1ccc(CN2CCCC3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1,0,0.2381728,16659 -83439,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCCC2)C(CCO)C1,0,0.17979822,21871 -83440,COc1ccc(Cc2noc(CN(C)Cc3cccc(-n4cccn4)c3)n2)cc1OC,0,0.22358713,17883 -83443,O=C(c1noc2c1CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1,0,0.18581262,21330 -83445,Cc1cc(-c2nnc(CCC(=O)N(CC3CCC3)CC3CCCO3)o2)no1,0,0.09989423,28008 -83448,CCN(CC)C1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1,0,0.12848432,26239 -83449,Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1,0,0.28019097,13502 -83451,Cn1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)c(-c2ccccc2)n1,0,0.35732636,9028 -83454,OC(COc1ccc(CN2CCCCO2)cc1)CN1CCCCC1,0,0.18153816,21711 -83459,O=C(CCc1nnc(-c2ccccc2)o1)NC1CCCCC1,0,0.11252003,27322 -83462,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,0,0.21558373,18598 -83464,CC(C)Cc1cc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)no1,0,0.085311,28642 -83467,CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccn2)CC1,0,0.23192395,17183 -83470,O=C(CCN1CCOCC1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1,0,0.41668636,6537 -83473,Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)C(C)c1ccncn1,0,0.30968925,11562 -83475,O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CCCN2CCCC2=O)C1,0,0.13195786,25996 -83476,c1ccc2oc(-c3[nH]ncc3CN(Cc3ccncc3)CC3CCCO3)cc2c1,0,0.51426166,3769 -83477,O=C(c1nc2ccccn2c1CNCCCn1nnc2ccccc21)N1CCOCC1,0,0.20714118,19343 -83478,CCOC(=O)C1(CCc2ccccc2)CCN(C2Cc3ccccc3C2)CC1,0,0.29915482,12209 -83480,CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(N(C)C)s2)CC1,0,0.2676777,14423 -83487,COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1Cn1cncn1,0,0.15753414,23846 -83491,COc1cccc(CNC(=O)CCC2CCCN(Cc3cc4ccccc4o3)C2)c1,0,0.27964506,13540 -83492,COC(c1ccccc1)c1nnc(CCC(=O)N2CCN(CCOc3ccccc3)CC2)o1,0,0.059522353,29320 -83494,O=C(CCC1CCCN(Cc2cccc3c2OCO3)C1)NCc1ccc(F)c(F)c1,0,0.13142693,26038 -83496,COCc1ccc(CN2CCCC(CCC(=O)NCc3cccc(OC)c3)C2)o1,0,0.19085218,20863 -83497,CC(=O)c1ccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)s1,0,0.0711357,29076 -83499,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCOC1=O,0,0.09779052,28121 -83500,COc1cccc(CNC(=O)CCC2CCCN(C3CCOCC3)C2)c1,0,0.15935692,23682 -83502,O=C(CCC1CCCN(C(=O)CCN2CCCCC2=O)C1)NCc1ccccc1F,0,0.10652558,27662 -83505,Cc1ccc(-c2nc(CN(C)C(C3CC3)C3CC3)c(C)o2)cc1,0,0.12994596,26133 -83506,O=C(c1cc(F)ccc1F)C1CCCN(C(=O)CCCN2CCCCC2=O)C1,0,0.08751785,28553 -83507,COCC1CCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,0,0.38188347,7904 -83513,COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12,0,0.18142991,21720 -83514,Cc1cnc(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)[nH]1,0,0.6831878,1109 -83517,CCCCN(C)C(=O)c1nc2ccccn2c1CNC1CCC1,0,0.18566455,21343 -83518,Cn1c(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc(=O)n(C)c1=O,0,0.13797776,25543 -83522,Cc1cccn2c(CNCCCOc3cccnc3)c(C(=O)N3CCOCC3)nc12,0,0.10807542,27583 -83524,O=C(c1nc2ccccn2c1CN1CCCC(OCc2ccccc2)C1)N1CCCC1,0,0.24352226,16231 -83525,Cn1cc(CNCCN2CCCCC2=O)c(-c2cccc(Cl)c2)n1,0,0.32099432,10892 -83534,CC(CCn1cccn1)NC(=O)CCc1nnc(CCc2ccccc2)o1,0,0.17227277,22522 -83536,COc1ccc(CCc2nnc(CCC(=O)NCc3cc(C(C)C)no3)o2)cc1,0,0.15476348,24116 -83548,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1,0,0.32605037,10595 -83550,CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2Cc2ccc(C)o2)c1C,0,0.2565357,15282 -83558,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cnc(C)cn2)CC1,0,0.18757036,21162 -83563,C#CCN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C1CCCCC1,0,0.12274239,26652 -83564,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccc(F)cc3)c2)n1,0,0.18813366,21107 -83566,O=C(CCc1nnc(-c2ccsc2)o1)N1CCc2c(Cl)cccc2C1,0,0.20485738,19557 -83570,O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCC(N2CCCC2)CC1,0,0.12430667,26544 -83571,O=C(c1cccnc1)N1CCC(Oc2ccc(C(=O)N3CCCCO3)cc2)CC1,0,0.20188847,19835 -83576,OCC1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Oc3ncccn3)cc2)CC1,0,0.40971503,6783 -83577,OCCC1CN(Cc2cccc3c2OCO3)CCN1C1CCCC1,0,0.135429,25719 -83581,c1ccc(CCN(Cc2ccccc2)Cc2nc(C3CC3)no2)cc1,0,0.20223841,19798 -83583,CCOC(=O)CC1COCCN1C(=O)CCc1nnc(-c2ccsc2)o1,0,0.061481655,29283 -83586,COCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccncc3)cc2)CC1,0,0.10936736,27507 -83589,O=C(NCC1CCCN(C(=O)c2cscn2)C1)c1ccc(-c2ccccc2)cc1,0,0.19915898,20083 -83592,O=C(c1ccc2c(c1)OCO2)C1CCCN(Cc2ccc3cccc(F)c3n2)C1,0,0.52048546,3637 -83594,CCN(CCn1cccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.16637228,23051 -83595,COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccnc4ccccc34)o2)cc1,0,0.24336427,16243 -83596,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCN1CCOC1=O,0,0.09779052,28122 -83606,Cc1ccc(-c2nc(CN3CCCCC3CCN3CCCC3=O)c(C)o2)o1,0,0.21704032,18465 -83610,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCOCC1,0,0.31667036,11151 -83614,O=C(CCC1CCCN(C(=O)C2CCCC2)C1)NCc1ccc(F)c(F)c1,0,0.09494484,28252 -83615,CN(Cc1cccnc1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1,0,0.08601727,28610 -83616,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1ccncc1,0,0.15490669,24097 -83622,Cc1ccc(CNC(=O)CCC2CCCN(Cc3c(C)nn(C(C)C)c3C)C2)o1,0,0.21070834,19051 -83623,O=C(c1nc2ccc(Cl)cn2c1CNCCn1ccnc1)N1CCCCCCC1,0,0.28761107,12966 -83628,Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)n1,0,0.3692648,8444 -83631,c1ccc(OCc2noc(CN3CCC(C4CCCCC4)C3)n2)cc1,0,0.19544843,20427 -83632,COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cc(=O)n(C)c(=O)n4C)C3)ccc2c1,0,0.1997907,20029 -83636,Oc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccccc3)c2)c1,0,0.28636613,13070 -83637,O=C(CCC1CCCN(C(=O)CC2=CCCCC2)C1)N1CCN(c2ccccn2)CC1,0,0.09004236,28468 -83649,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCc1ccccc1,0,0.123365425,26613 -83654,COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cc2cccnc2)o1,0,0.1307208,26088 -83657,CC(C)N(Cc1nccn1C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.121494144,26729 -83659,OCCC1CN(C/C(Cl)=C/c2ccccc2)CCN1C1CCCC1,0,0.31468484,11270 -83661,O=C(CCc1nnc(CCC2CCCCC2)o1)N1CCCC(CN2CCCC2)C1,0,0.1524058,24333 -83664,CC(NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)C1CC1,0,0.16539194,23134 -83667,COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(CCC2CCCCC2)o1,0,0.089257896,28493 -83668,Cc1cccc(CC(C)NC(=O)CCc2nnc(CCCCc3ccccc3)o2)n1,0,0.10591464,27702 -83669,COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1OC,0,0.1019094,27908 -83673,CN(Cc1ccccc1)CC(O)COc1ccc(CNCCc2ccncc2)cc1,1,0.34231868,9711 -83674,CC(C)N(Cc1cn(C)nc1-c1cccc(Cl)c1)CC1CCC(=O)N1,0,0.15329644,24262 -83680,CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCCC(OCc2cccnc2)C1,0,0.2677676,14414 -83682,Cc1cccc(-n2ccnc2CN2CCC(CO)(Cc3ccccc3)CC2)c1,0,0.40089676,7123 -83683,Cn1cc(CNCc2cn[nH]c2-c2ccc(F)cc2)c(-c2ccc3c(c2)OCCO3)n1,0,0.55399853,2954 -83686,O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCCc1cccnc1,0,0.09891569,28056 -83687,CN1CCNC(=O)C1CC(=O)NCC1(c2ccccc2)CCCCC1,0,0.15873453,23738 -83688,Cc1nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)sc1C,0,0.3671664,8548 -83689,Cc1ccccc1CC1(CO)CCCN(C(=O)c2cc(-c3ccccc3)no2)C1,0,0.33734232,9962 -83691,Cc1ccc(OCC(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)cc1,0,0.0942358,28284 -83694,CC(c1ccon1)N(C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1,0,0.14720228,24788 -83697,C1CCN(C2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)C1,0,0.2943011,12487 -83705,Cc1cccn2c(CNCC3(c4ccccc4)CCCC3)c(C(=O)N3CCOCC3)nc12,0,0.16650233,23041 -83707,O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1,0,0.16606346,23074 -83710,COc1ccccc1/C=C/[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13,0,0.56219214,2802 -83715,O=C(NCCCn1ncc2ccccc21)c1cc(COc2c(F)cccc2F)on1,0,0.38450328,7800 -83717,COc1ccc(Cc2noc(CN(C)Cc3ccc(-n4cccn4)cc3)n2)cc1OC,0,0.1688096,22829 -83718,Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccc3ncccc3c2)C1,0,0.49730605,4165 -83720,O=C(CCc1nnc(C2CCCCC2)o1)N1CCCCC1CCn1cccn1,0,0.1296949,26149 -83721,CN(CCC1CCOCC1)Cc1nc(Cc2ccccc2F)no1,0,0.1947567,20499 -83722,O=C(C1CCCN(Cc2nc(-c3cccs3)no2)C1)N1CCOCC1,0,0.06369274,29228 -83729,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1,0,0.10448252,27782 -83736,O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1,0,0.37662587,8113 -83737,O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(Cc2ccn[nH]2)C1,0,0.31122187,11466 -83738,Cn1cc(CN2C[C@H]3CC[C@H]2C3)c(-c2ccccc2F)n1,0,0.25628185,15303 -83745,O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NC(C1CC1)C1CC1,0,0.18363734,21533 -83747,COC(c1ccccc1)c1nnc(CCC(=O)NCCCc2ccccc2)o1,0,0.07172752,29058 -83751,CCN(CCn1cccn1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1,0,0.17109382,22644 -83752,O=C(CCc1nnc(C2CCCCC2)o1)N1CCC(Oc2cccnc2)CC1,0,0.1541418,24176 -83759,O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cnccn1,1,0.09478185,28261 -83765,CN(CCc1cnn(C)c1)C(=O)CCc1nnc(CCCc2ccccc2)o1,0,0.0761574,28950 -83769,CC(C)N1CCC(N2CCN(C3CCCCC3)CC2CCO)CC1,0,0.3100017,11539 -83781,c1cc2c(cc1-c1[nH]ncc1CN1CC3C[C@@H]4CC1C[C@H](C3)C4)OCO2,0,0.27802357,13651 -83787,COc1cccc(CCc2nnc(CCC(=O)NC(C)c3c(C)nn(C)c3C)o2)c1,0,0.23343526,17055 -83791,O=C(CCc1nnc(CCCc2ccccc2)o1)NCCCC1CCCC1,0,0.16072464,23564 -83792,O=C(NCc1ccon1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.18362345,21534 -83796,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)N3CCC[C@@]123,0,0.40673846,6900 -83802,CC(c1nccs1)N(C)c1nc2nonc2nc1NC1CC1,0,0.37557814,8173 -83803,CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1,0,0.21006213,19119 -83804,CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc(Cl)s2)cc1,1,0.40609252,6922 -83811,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1,0,0.1921832,20746 -83827,Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccccn3)S2)cc1,0,0.58417493,2395 -83828,COc1ccc(N(CC(=O)N/N=C(\C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.42848426,6127 -83831,CC1CCCC(C)N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15634468,23961 -83834,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1nn[nH]n1,0,0.30488843,11842 -83839,N/C(=N\OC(=O)C1CCCCC1)c1ccncc1,0,0.1336408,25872 -83862,O=C(CNS(=O)(=O)N1CCOCC1)N/N=C/c1cccnc1,0,0.17192498,22562 -83866,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1,0,0.38725635,7692 -83867,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)s1,0,0.36799735,8507 -83869,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cnccn1,0,0.23484755,16945 -83877,O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1N1CCOCC1,0,0.1490293,24641 -83886,O=C(CSc1nc(O)cc(=O)[nH]1)N1c2ccccc2Sc2ccccc21,0,0.112709545,27306 -83907,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)N1CCOCC1,0,0.05199154,29424 -83916,O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)CCCCC4,0,0.61936665,1861 -83926,CS(=O)(=O)N(Cc1ccc(C(=O)NC2CCCC2)cc1)c1ccccc1,0,0.26141554,14915 -83932,O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O,0,0.24519359,16099 -83935,O=C(O)c1cc(NS(=O)(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1,0,0.22783914,17530 -83940,COCC(=O)N(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCCC1,0,0.2057575,19468 -83967,O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCC1CCCO1)OCCO3,0,0.4452205,5646 -83969,O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCCC1,0,0.16519392,23160 -83977,COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCC3CCCO3)cc2c1,0,0.33209273,10261 -83980,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,0,0.1121071,27348 -84019,O=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1,0,0.10492657,27755 -84020,COc1ccc(C(=O)OCc2ccco2)cc1S(=O)(=O)N1CCOCC1,0,0.20897214,19204 -84063,O=C(Cc1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,0,0.26199892,14860 -84067,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)c1C,0,0.4361724,5905 -84086,CC1=C(C)CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(C(=O)O)C1,0,0.19460684,20515 -84098,O=C1C2CCCCC2C(=O)N1Cc1ccccc1,0,0.16801211,22904 -84109,CC1CC2(C)CC(C)C1(COC(=O)Nc1ccccc1)CO2,0,0.275663,13833 -84110,O=C(CCCNc1ccccc1)N/N=C/c1cccs1,0,0.550648,3005 -84117,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1cccs1,0,0.31052655,11507 -84126,O=C(NC(=S)NCc1cccnc1)c1cccc2ccccc12,0,0.37821433,8057 -84127,CCOC(=O)c1cn(CC2CC2)c2cc(F)c(F)cc2c1=O,0,0.16075908,23558 -84141,O=C(N/N=C\c1ccccn1)C1c2ccccc2Oc2ccccc21,1,0.69877756,948 -84147,c1csc(-c2cn3ccc4ccccc4c3n2)c1,0,0.54292876,3157 -84156,O=C(CCc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.33629563,10042 -84159,O=C(CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O,0,0.330359,10342 -84162,CCOC(=O)c1[nH]c(C)c(CN(C(C)=O)c2ccc(OCC)cc2)c1C,0,0.54536,3100 -84163,O=C(CSc1nncn1-c1cccnc1)N(c1ccccc1)c1ccccc1,0,0.10439521,27785 -84173,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccncc1,0,0.21096832,19024 -84174,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F,0,0.11381236,27244 -84177,Cc1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.30573854,11797 -84181,CCn1c(C)nc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21,0,0.41112643,6740 -84185,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1cccnc1,0,0.18881641,21043 -84192,O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCC1,0,0.18455403,21443 -84203,S=c1nc(C2COc3ccccc3O2)[nH][nH]1,0,0.318921,11028 -84211,C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccncc1,0,0.71551204,807 -84213,O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCCCCCC1,0,0.15871985,23742 -84217,O=C1C=C(N2CCCCCC2)C2(CCCCC2)O1,0,0.24878204,15835 -84222,O=C(NCc1cccc(CNC(=O)C(=O)NCC2CCCO2)c1)C(=O)NCC1CCCO1,0,0.15748928,23853 -84225,Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)n[nH]c2=S)cc1,0,0.14050882,25337 -84234,O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccn1,0,0.16664962,23031 -84236,CC(=O)c1c(C)n(C2CCCCC2)c2ccc(O)cc12,0,0.3061803,11761 -84274,CC1=C(/C=C/C(C)=N\NC(=O)c2ccncc2)C(C)(C)CCC1,0,0.416937,6520 -84284,C=CCc1cccc2cc(C(=O)NNC(=O)c3ccncc3)c(=O)oc12,0,0.44647986,5605 -84285,Nn1cnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.06291866,29243 -84292,O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,0,0.4413566,5760 -84294,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.16743736,22963 -84299,O=Cc1cn(CCC(=O)O)nc1-c1cccc2ccccc12,0,0.49397382,4268 -84301,CN(C)c1nc(N(C)C)nc(N2CC(CCl)OC2=N)n1,0,0.57591593,2552 -84309,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1,0,0.40966514,6788 -84311,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NN1CCOCC1,0,0.22698557,17602 -84322,O=C1C=C(N2CCOCC2)C2(CCCCC2)O1,0,0.21639292,18513 -84326,O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccco1,0,0.18386348,21518 -84331,CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc4nonc4c3[N+](=O)[O-])cc2)s1,0,0.64400214,1510 -84356,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)s1,0,0.38928345,7601 -84357,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)n1,0,0.3660972,8596 -84387,CC1=CC=CC2=NC(=O)CC(C)(C(=O)O)N12,0,0.21336012,18792 -84433,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NCC1CCCO1,0,0.17739227,22088 -84435,CS(=O)(=O)N(CC(=O)NCc1ccncc1)C1CCCCC1,0,0.17091805,22658 -84447,O=S(=O)(c1ccccc1)N(CC1CO1)c1cccc2ccccc12,1,0.3959858,7323 -84451,O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cnccn1,0,0.18539868,21369 -84452,CC(=O)NC1C(OCc2ccccc2)OC2COC(c3ccccc3)OC2C1OCC(=O)O,0,0.10371378,27816 -84455,COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.20531216,19512 -84473,O=C(O)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1,0,0.19140047,20832 -84484,O=C(O)C1SCCN1S(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.23510414,16917 -84485,O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1,0,0.22035652,18168 -84493,CC1=C(C)CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C(C(=O)O)C1,0,0.12731926,26307 -84497,O=C(OCCCN=C1NS(=O)(=O)c2ccccc21)c1cccs1,0,0.27448517,13917 -84511,Cc1cc2cc3c(cc2nc1SCC(=O)O)CCC3,0,0.2036257,19657 -84513,CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccncc2)cc1,0,0.5625773,2795 -84521,O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1,0,0.22614865,17665 -84529,CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1,0,0.19590181,20381 -84551,O=C(CN1C(=O)c2ccccc2C1=O)OCCOCCN=C1NS(=O)(=O)c2ccccc21,0,0.028960012,29545 -84555,O=C(C1CC1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,0,0.24008808,16489 -84569,CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1,0,0.36430684,8683 -84588,O=S1(=O)N=C(N(Cc2cccs2)c2ccc(O)cc2)c2ccccc21,0,0.38003147,7981 -84605,CCC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.34135813,9772 -84619,O=C(O)C1CCCCC1C(=O)N1CCCC1,0,0.2364437,16807 -84620,COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,0,0.21456598,18681 -84626,CC(=O)Nc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,0,0.20516498,19528 -84650,COCCNc1c(-c2cc3ccc(C)c(C)c3[nH]c2=O)nc2ccccn12,0,0.6441772,1507 -84653,Cc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,0,0.17265393,22490 -84671,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2,0,0.2569639,15249 -84682,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.53685105,3280 -84683,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.14762852,24754 -84685,COc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1,0,0.11023596,27461 -84686,CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1,0,0.23265421,17118 -84695,Cc1ccc2[nH]c(=O)c(CN3CCCCC3)c(-c3ccccc3)c2c1,0,0.6362975,1614 -84706,CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1,0,0.2673985,14450 -84711,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12,0,0.6207056,1836 -84712,CN1CCN(C(=O)C2CCC(C)(C(=O)O)C2(C)C)CC1,0,0.10646854,27667 -84713,Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)N3CCOCC3)cc2c1,0,0.14124638,25267 -84716,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCC1CCCO1,0,0.12419792,26549 -84728,O=S(=O)(c1ccc2ccccc2c1)N(CC1CO1)c1ccccc1,0,0.31957835,10975 -84759,CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)CC1,0,0.18616179,21300 -84760,N#Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCCC2,0,0.26095027,14949 -84763,O=S(=O)(c1cccc2cccnc12)N1CCN(Cc2ccccc2)CC1,0,0.2512613,15657 -84770,Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccco3)cc12,0,0.32862723,10445 -84773,O=c1c2c([nH]c3ccccc13)CCCCC2,0,0.366306,8585 -84779,O=C(CN1CCCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15356955,24241 -84785,O=C(NCC1CCCO1)C(c1ccccn1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.14098534,25292 -84798,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1cccnc1,0,0.4409244,5777 -84809,CC(=O)OC1C(N2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C,0,0.32139665,10869 -84827,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0,0.40004945,7162 -84829,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1,0,0.062936716,29242 -84832,CC1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)C3CC3)cc2)CC1,0,0.06886753,29125 -84855,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccs1,0,0.13976385,25412 -84869,Cc1ccc2cc(C)c3nnc(SCc4ccc(C(=O)O)cc4)n3c2c1C,0,0.23896085,16582 -84874,CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.18327984,21563 -84882,Oc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccco1,0,0.5229063,3576 -84889,O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1,0,0.14096402,25294 -84902,O=C(O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,0,0.37501812,8196 -84922,Cc1ccc2[nH]c(=O)c(CN(CCCO)C(C)c3nnnn3Cc3ccco3)cc2c1,0,0.21462457,18673 -84939,O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccncc1,0,0.4486141,5544 -84949,CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)c3ccc(C)cc3)cc2c1,0,0.39627197,7311 -84954,O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18737875,21185 -84969,O=C(CN1CCOCC1)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.12651974,26371 -84970,S=c1[nH]nc(NCCc2ccccc2)s1,0,0.24718149,15960 -84985,O=C(Nc1ccc2nsnc2c1)C1CC1,0,0.21529606,18620 -84997,O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)(F)F)n1,0,0.27137238,14133 -85006,CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1,0,0.14566532,24918 -85007,COc1ccc(CNC(=O)C2CCCN2CCc2ccccc2)cc1OC,0,0.19542164,20429 -85009,O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,0,0.5449024,3111 -85017,C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccncc1,1,0.50564224,3969 -85020,O=C(NCc1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1,0,0.39042002,7538 -85024,O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccncc1,0,0.49072245,4371 -85030,O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccco1,0,0.19262628,20705 -85033,O=[N+]([O-])c1ccc(N2CCOCC2)c2cccnc12,0,0.5189808,3671 -85050,O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cccs2)c1,0,0.21577969,18580 -85054,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2,0,0.3282124,10475 -85057,Cc1cc(C)nc(/N=C(\N)Nc2ccc3c(c2)OCCO3)n1,0,0.44182026,5745 -85070,Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,0,0.34161863,9758 -85077,COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1,0,0.40157154,7096 -85078,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCCCC1,0,0.20784105,19293 -85087,O=C(Cc1cccs1)N/N=C\c1ccc([N+](=O)[O-])s1,0,0.9111332,44 -85089,CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O,0,0.23966545,16525 -85106,COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1,0,0.4395443,5815 -85109,O=C(NC1CCSC1=O)C1CCCCC1,0,0.18501376,21406 -85122,O=C(NCc1ccccn1)C(=O)Nc1cccc2ccccc12,0,0.29654348,12349 -85129,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC,1,0.116098054,27077 -85153,Cn1cccc1/C=N/NC(=O)c1ccco1,0,0.4777757,4724 -85157,NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O,0,0.286719,13037 -85168,C/C(CCc1ccccc1)=N\NC(=O)C1C2CCCCC21,0,0.27050582,14204 -85173,O=C(NCCOCCNC(=O)OCc1ccccc1)OCc1ccccc1,0,0.11907069,26888 -85201,CC1(C)Cc2ccccc2C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21,0,0.17688675,22130 -85203,CC(C(=O)c1ccc2ccccc2c1)N1CCCCC1,0,0.39615765,7316 -85235,Cc1occc1-c1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1,1,0.6932601,997 -85239,O=C(Nc1ccccc1)c1c2c(nc3ccccc13)CCCC2,0,0.5287543,3446 -85240,O=c1c2ccccc2nc2n1CCCN2,0,0.18188491,21681 -85242,S=C1NCCNC(=S)NCCOCCOCCOCCN1,0,0.18498424,21409 -85243,CCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1,0,0.5904506,2289 -85247,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.3449258,9586 -85251,Cc1cccc(NC(=O)COc2ccc(/C=C\c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)c1,0,0.3515487,9305 -85287,COc1ccc(C2(C(=O)NCc3ccccc3Cl)CCOCC2)cc1OC,0,0.28109547,13449 -85292,CC1CCc2c(sc3ncn(CC(=O)N4CCCCC4)c(=O)c23)C1,0,0.13166998,26019 -85309,O=Cc1ccc(N2CCCC2)o1,0,0.28268614,13345 -85320,Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O,0,0.3024825,11993 -85327,Cc1cccc(-n2c(O)c(C=NC34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2=O)c1,0,0.3559804,9094 -85342,COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)cc1OC,0,0.6100393,2003 -85347,C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccncc1,0,0.3851692,7768 -85352,O=C1NCCCC1C(=O)N1CCCCC1,0,0.14837666,24694 -85356,O=C(C1CC1)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.3547616,9158 -85362,Cc1cc(NC(=O)/C=C/c2ccco2)ccc1NC(=O)c1ccccc1,0,0.48392993,4542 -85366,O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl,0,0.50251323,4039 -85378,CCOC(=O)C1=C(C)NC(=NC)SC1c1ccccc1,0,0.32459283,10678 -85380,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,0,0.32750028,10520 -85394,CSC1=NC2(CCCCC2)CC12C=CC(=O)C=C2,0,0.41948116,6420 -85402,O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2,0,0.62145674,1825 -85407,O=C(CSc1ccccn1)Nc1ccc(NC(=O)CSc2ccccn2)cc1,0,0.18346107,21554 -85417,O=C1OCc2ccc(NC(=O)C3CC3)cc21,0,0.2033613,19682 -85421,COc1ccc(CC(=O)Nc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cc(C(=O)O)c2)cc1OC,0,0.13794082,25548 -85443,Cc1c(C)n2c3c(cccc13)CC2,0,0.32149825,10864 -85446,O=[N+]([O-])c1ccc(C=Nc2cccc3ccccc23)s1,1,0.9005963,57 -85479,O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccncc1,0,0.1345787,25799 -85483,O=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,0,0.4669079,5019 -85484,O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccco2)CC1,0,0.16926166,22798 -85490,O=C(Oc1ccc(-n2cnnn2)cc1)c1ccccc1,0,0.25229833,15569 -85501,O=C(NC1CCCC1)C(c1cccnc1)N(CCc1ccccc1)C(=O)c1ccco1,0,0.10293333,27862 -85504,CCCOc1ccc(N2C(=O)CC(NCc3cccnc3)C2=O)cc1,0,0.278512,13618 -85517,CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3,0,0.27821353,13636 -85518,CC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2=O,0,0.30255532,11991 -85519,O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,0,0.7081639,867 -85522,O=C(Nc1cccc(OC(=O)N2CCCCC2)c1)N1CCOCC1,0,0.111419864,27390 -85526,O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC12CCC2,0,0.25812477,15160 -85530,COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccsc1,1,0.43401468,5975 -85533,CC1CCC2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2C1,0,0.10252988,27882 -85536,O=C(Cc1ccccc1)NS(=O)(=O)c1ccc(N=NN2CCOCC2)cc1,0,0.29314935,12554 -85538,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCCOCC2)c2ccccc2)cc1,0,0.13609686,25670 -85539,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC3CC3)cc2)n1C,0,0.20783158,19294 -85540,Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C,0,0.19143789,20828 -85548,O=C(N/N=C/c1ccccn1)c1cccs1,0,0.578392,2505 -85550,COc1cccc(C(C(=O)NCC2CCCO2)N(CC2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1,0,0.0900636,28466 -85568,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,0,0.21382575,18753 -85570,Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N1CCOCC1,0,0.1364038,25654 -85576,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2cccnc2)cc1,0,0.26386493,14703 -85582,COCCNC(=O)C(c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.12785715,26274 -85605,CC(=O)N1N=C(c2ccncc2)CC1c1ccccc1O,0,0.55350244,2959 -85609,O=C(Cn1cnc([N+](=O)[O-])n1)NCCc1ccccc1,0,0.27034518,14212 -85611,CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC(C)(C)C)c1cccs1,0,0.08536671,28640 -85613,COc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1,0,0.15963493,23660 -85619,O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cc3ccccc3oc2=O)n1,0,0.44573793,5633 -85622,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1nccs1,0,0.09413489,28292 -85625,CC12CCC(C(=O)N(CC(=O)O)C1=O)C2(C)C,0,0.15284039,24290 -85629,C/C(=N/NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1cccnc1,0,0.27878395,13597 -85638,O=C(NCCOc1ccccc1-c1ccccc1)c1ccco1,0,0.34653148,9521 -85668,CC(=O)N(Cc1ccccc1)Cc1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.27962065,13541 -85675,c1ccc(-c2nn[nH]n2)c(-c2nn[nH]n2)c1,0,0.17492996,22311 -85677,O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1825524,21623 -85688,Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12,1,0.7602979,493 -85692,O=C(NC(=S)NCCCN1CCOCC1)c1cccc2ccccc12,0,0.30228773,12014 -85709,CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1,0,0.088655725,28525 -85714,O=C(CN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12,0,0.13256265,25956 -85716,CN1CCCC(C#CC(O)(c2ccccc2)c2ccccc2)C1,0,0.35983884,8896 -85722,O=C(CCN1C(=O)c2ccccc2C1=O)NCCCn1ccnc1,0,0.09296301,28338 -85729,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1,0,0.35709175,9043 -85744,C=C(C)C1CC=C(C)/C(=N/NC(=O)C2CC2c2ccccc2)C1,0,0.29211152,12623 -85748,COc1ccc(CCCc2nc3ccccc3[nH]2)cc1,0,0.44634938,5611 -85750,Cc1ccc2c(ccn3cc4c(c(=O)n(C)c(=O)n4C)c23)c1,0,0.2711139,14160 -85755,O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)C1CC1,0,0.1922447,20739 -85760,CC1=CC(C)C2(COC(=O)Nc3ccccc3)COC(C)C1C2C,0,0.2067388,19381 -85765,CC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1,0,0.51393133,3777 -85767,O=[N+]([O-])c1ccc(N2CCCCC2)c2ncccc12,0,0.5256518,3512 -85768,C(=N/Nc1nncn1/N=C/c1ccco1)\c1ccco1,0,0.3996495,7178 -85792,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1,0,0.2203531,18170 -85805,O=C(CCC1CCCC1)Nc1ccc(C(=O)NCc2cccnc2)cc1,0,0.1386112,25505 -85817,O=C(Nc1nc(-c2ccccc2)ns1)c1ccncc1,0,0.24846403,15858 -85818,O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1,0,0.382216,7892 -85822,O=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1ccccc1,0,0.26901785,14315 -85826,O=C(Cc1cccs1)NNC(=O)C12CC3CC(CC(C3)C1)C2,0,0.20087859,19922 -85833,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-n1cnnn1,0,0.110402524,27447 -85835,COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3)C1=O)OCO2,0,0.30885854,11599 -85839,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCO1,0,0.25316513,15507 -85852,COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,0,0.21450435,18684 -85853,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1,1,0.27125064,14147 -85856,O=c1nc(N2CCOCC2)nc(N/N=C/c2ccc3c(c2)OCO3)[nH]1,0,0.58628064,2360 -85860,COc1ccc(CCNCC(O)Cn2c3ccccc3c3ccccc32)cc1OC,0,0.6795278,1137 -85879,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1,0,0.12162341,26718 -85895,CN1C(=O)Cc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.20734988,19326 -85899,CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,0,0.3296422,10383 -85900,O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,0,0.56828815,2696 -85916,O=C1CCN(C(=O)/C=C/c2ccccc2)c2ccccc21,0,0.64568114,1490 -85946,COc1ccc(S(=O)(=O)NCc2ccco2)cc1N(C)S(=O)(=O)c1ccccc1,0,0.3710934,8353 -85957,Cn1nnc2cc(C(=O)Nc3ccc4ccccc4c3)ccc21,0,0.44443926,5672 -85961,c1cc(Nc2cccc3nccnc23)c2nccnc2c1,1,0.71580243,805 -85977,NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.08878796,28516 -85985,Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1,0,0.08126923,28774 -85988,O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccco1,0,0.27548096,13853 -85989,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCCC2)cc1,0,0.24062674,16452 -85995,Cc1occc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2,0,0.27146256,14125 -85996,COc1ccc(NC(=O)CSc2nnc(N)n2CC(=O)Nc2ccc(OC)cc2)cc1,0,0.11555836,27115 -85999,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc2ccccc12,0,0.32094982,10897 -86002,CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)C(C(=O)NCCC(C)C)c1cccnc1)OCO2,0,0.18577528,21332 -86021,O=C(N/N=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)NC1CCCC1,0,0.4929716,4295 -86022,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C2CCCC2)c1,0,0.11059182,27439 -86033,NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1,0,0.1582491,23780 -86036,CC1=C(C)CC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C(C(=O)O)C1,0,0.14009975,25373 -86047,Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C,0,0.43601674,5911 -86050,Cc1nc2ccccn2c1C(=O)NC1CCCc2ccccc21,0,0.5084912,3901 -86066,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccncc1,0,0.46234512,5153 -86068,Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1,0,0.66679686,1266 -86072,CCOc1ccc2nc(Cl)c(CN(C(C)=O)C3CCCCC3)cc2c1,0,0.48672432,4479 -86074,CC(=O)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1,0,0.49010953,4394 -86088,O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCCCN1CCOCC1)OCCO3,0,0.33439177,10128 -86105,COc1ccc(CN(C(=O)CCC(=O)N2CCCCC2)c2nccs2)cc1OC,0,0.19643122,20322 -86108,COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1OC,0,0.19395089,20572 -86109,COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O,0,0.46537998,5055 -86112,CCc1cc2c(s1)N(CC(=O)OC)C(=O)CN=C2c1ccccc1OC,0,0.36035037,8875 -86121,O=C1NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)N1,0,0.5059073,3964 -86125,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1cccs1)c1cccs1,0,0.055541307,29378 -86126,O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1,0,0.36186886,8832 -86132,Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccncc1,0,0.3260187,10597 -86136,CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(N)=NC3=O)cc2)cc1,0,0.60947686,2008 -86138,O=c1c2c(-c3ccc([N+](=O)[O-])cc3)csc2nc2n1CCCCC2,0,0.58596563,2370 -86145,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.23769224,16704 -86148,O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.09930685,28039 -86149,O=C(CS(=O)(=O)c1ccccc1)Nc1cccnc1,0,0.22083446,18132 -86160,COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c3nnnn3c2c1,0,0.19449364,20528 -86163,Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NCC4CCCO4)cc3c(=O)n2c1,1,0.76346105,473 -86166,CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1,0,0.49605554,4205 -86169,S=C1NC2(CCCCC2)Nc2ccccc21,0,0.30094254,12092 -86172,O=C(Nc1ncccn1)C1CCCCC1,0,0.21161878,18958 -86189,O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1N1CCOCC1,0,0.17970952,21884 -86198,N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2,0,0.54630244,3081 -86201,O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12,0,0.11704973,27013 -86202,O=C(CSc1ncn[nH]1)N1CCOCC1,0,0.06688321,29163 -86204,Nc1n[nH]c(C2CCCCC2)n1,0,0.2683544,14362 -86213,Cc1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1,0,0.21258005,18870 -86224,O=C(Nc1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1,0,0.19540998,20431 -86231,O=c1c2ccccc2nnn1Cc1ccc2ccccc2c1,0,0.35555488,9113 -86240,CCOC(=O)CC1C(=O)NCCN1C1CCCC1,0,0.14559555,24927 -86244,O=C(/C=C/c1ccccc1)NC(=S)NNS(=O)(=O)c1ccccc1,0,0.48023123,4651 -86249,CCCC(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2,0,0.3729142,8279 -86260,S=C(Nc1ccc2nsnc2c1)N1CCCC1,0,0.2477943,15907 -86286,O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCCO2)NC1CCCC1,0,0.15236163,24337 -86287,CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1nsc(Cl)c1Cl,0,0.16379088,23262 -86290,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCOCC2)c(C(=O)c2ccccc2)c1,0,0.3154776,11217 -86292,S=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,0,0.3895648,7575 -86302,Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C,0,0.43919367,5825 -86310,O=C(N/N=C1\CCCc2oc(C(=O)O)cc21)c1ccccc1,0,0.19891845,20110 -86327,CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1,1,0.29359084,12526 -86333,Cc1cc(C)nc(Nc2n[nH]c(C)n2)n1,0,0.44463488,5666 -86334,O=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.13807827,25536 -86340,CC1(C)CC(=O)c2cnc3nc4ccccc4n3c2C1,0,0.25365058,15477 -86341,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1,0,0.22489527,17769 -86352,O=C(CC1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccccc1,0,0.34219047,9721 -86353,Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1,0,0.33661136,10019 -86368,Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccnc1,0,0.43770346,5859 -86369,c1ccc(Cn2c(NCc3ccncc3)nc3ccccc32)cc1,0,0.3425401,9698 -86390,c1ccc2[nH]c(C3CC3)nc2c1,0,0.2628406,14783 -86394,COc1ccccc1OC(C)C(=O)NNC(=S)NC1CCCC1,0,0.13167034,26018 -86430,Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O,0,0.5132468,3791 -86435,Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1,0,0.6169327,1898 -86471,Cc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)c1C#N,0,0.19862482,20140 -86476,O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccn1,0,0.5761106,2549 -86486,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1,0,0.4570859,5299 -86499,CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)cc1,0,0.2607351,14965 -86519,O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.1519453,24375 -86522,O=c1nc(/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)[nH]1,0,0.66446674,1288 -86527,C/C(=N\NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccncc1,0,0.4026941,7059 -86536,O=C(O)Cn1cc(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc21,0,0.5424975,3163 -86542,COc1ccc(/C=C2\SC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1,0,0.56730783,2713 -86546,O=C1CC(c2ccsc2)c2ccc3ccccc3c2N1,0,0.51573247,3734 -86548,O=C(c1cccnc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.40941277,6801 -86549,Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c2c1,0,0.5836187,2407 -86567,COc1ccc(OCCCC(=O)Nc2ncn[nH]2)cc1,0,0.2219153,18038 -86584,O=C(CCC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccccn1,0,0.118852116,26901 -86603,O=C(CCn1c(=O)oc2ccccc21)NCCC1=CCCCC1,0,0.100446105,27980 -86605,Cc1nc2cc(NC(=O)C3COc4ccccc4O3)ccc2s1,0,0.32883924,10433 -86607,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1,0,0.0496266,29441 -86613,CCc1nnc(N2C(=N)SCC2=O)s1,0,0.2283403,17489 -86625,S=c1[nH]nc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2,0,0.28025395,13496 -86632,O=c1c([N+](=O)[O-])c(N2CCCC2)c2ccccc2n1-c1ccccc1,0,0.49419567,4259 -86637,C/C(=N/NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1,0,0.36722586,8546 -86648,CCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2,0,0.21046361,19074 -86672,Cc1ccc(SCC(=O)N=C2NC(=O)CS2)cc1,0,0.18151101,21714 -86677,O=Cc1c(Cl)[nH]c(=O)n1-c1ccccc1,0,0.45054704,5495 -86692,CC(C)C(c1nnnn1CCc1ccccc1)N1CCSCC1,0,0.19338901,20629 -86705,O=c1[nH]c2ccc(NC(=S)NC3CCCCC3)cc2[nH]1,0,0.21857418,18339 -86713,ClC1(Cl)CC1Cn1c(C2CC2)nc2ccccc21,0,0.19691451,20281 -86729,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2cccnc2)c1,0,0.26295054,14775 -86731,O=C1c2ccccc2C2(c3ccccc3)NCCCN12,0,0.34800172,9455 -86735,Cc1cc(C)nc(/N=C(\N)Nc2ccccc2-c2ccccc2)n1,0,0.5814778,2457 -86736,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1,0,0.4484422,5550 -86750,O=C(NCCCCNC(=O)c1ccccn1)c1ccccn1,0,0.24015322,16485 -86754,CC(=O)OC1OCCOC1NC(=S)NCc1ccco1,0,0.32532898,10632 -86763,Cc1c(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.32039726,10935 -86767,O=C(CN1CCOCC1)N1N=C(c2cccs2)CC1c1cccs1,0,0.31292257,11368 -86775,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1,0,0.11071854,27431 -86781,CC1CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccnc1,0,0.2977954,12279 -86785,Cc1[nH]c2ccccc2c1C(=O)CSc1ccccn1,0,0.32856458,10449 -86790,CC(=O)c1c(C(C)=O)c(C)n(-c2ccc3ncccc3c2)c1C,0,0.49275604,4305 -86795,COc1ccc2cc(C3OCCO3)c(Cl)nc2c1,0,0.5629236,2790 -86796,CCc1cccc(CC)c1NC(=O)CN1C2CCCC1CC(NC(=O)Nc1cccc(OC)c1)C2,0,0.14887957,24649 -86805,COCCNC(=O)C(c1ccc(C)o1)N(C(=O)C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.15570028,24023 -86814,O=C(CS(=O)(=O)c1ccccc1)NCc1ccco1,0,0.24587737,16059 -86826,O=C(c1c(F)cccc1F)N(Cc1cccs1)C1CCCC1,0,0.3966322,7298 -86847,O=C(NCCCn1ccnc1)C(=O)NC1CCCCC1,0,0.19021861,20933 -86856,Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12,0,0.13226275,25975 -86863,O=c1c2c3c(sc2nc2n1CCC2)CCCCC3,0,0.4409764,5772 -86880,CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)c1ccccc1,0,0.32227066,10819 -86889,CC(=O)CSc1nnc(-c2cc(C)on2)o1,0,0.13137071,26041 -86895,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,0,0.308885,11596 -86897,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)no1,1,0.071273774,29071 -86902,O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1CCCO,0,0.5327289,3345 -86904,CC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.09822735,28097 -86906,Cc1ccc2c(c1)c(-c1ccccc1)nc1nnnn12,0,0.69262767,1004 -86911,CC1CN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC(C)O1,0,0.3228642,10786 -86928,Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN1CCOCC1)CC2,0,0.46367228,5102 -86929,Cc1ccc(Cn2ncc3c(N4CCN(C5CCCC5)CC4)ncnc32)cc1,0,0.14532769,24947 -86938,CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1,0,0.6253811,1759 -86944,N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccncc1,0,0.3051458,11833 -86949,O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NC1CC1,0,0.20910478,19197 -86950,O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NC1CC1,0,0.25581747,15327 -86978,S=c1nc(-c2csc3c2CCCC3)[nH][nH]1,0,0.47090027,4908 -86983,c1ccc(-c2noc(CC3CCCCC3)n2)nc1,0,0.22260855,17965 -86987,Nc1ccc(N2CCOCC2)c2nonc12,0,0.24530698,16091 -86995,CC(=O)Nc1cc2c(cc1NC(=O)Cn1nnc(-c3ccc(C)o3)n1)OCCO2,0,0.35519242,9129 -86997,O=c1c([N+](=O)[O-])c(N2CCOCC2)c2ccccc2n1Cc1ccccc1,0,0.46280637,5136 -87003,Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C,0,0.22051346,18156 -87009,Cc1cc2nc(-c3ccncc3)cc(C(F)(F)F)n2n1,0,0.45781258,5280 -87030,COc1ccccc1OCCCn1cc(C(=O)C2CC2)c2ccccc21,0,0.3233838,10759 -87047,Cc1cc(C)nc(/N=C(\N)Nc2ccc(-c3ccccc3)cc2)n1,0,0.6255651,1757 -87055,CCc1c(C)nc2ncnn2c1NC1CCCc2ccccc21,0,0.5313375,3380 -87057,NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3,0,0.27932805,13559 -87073,COCC(=O)NC1CC2CCC(C1)N2C(=S)Nc1ccccc1C(=O)OC,0,0.085151576,28646 -87092,O=C1CC(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)CS1,0,0.20075846,19937 -87107,CCOC(=O)C1CCN(C(=O)C2(NC(=O)NC3CCCCC3)CCCCC2)CC1,0,0.28118083,13441 -87111,O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3,0,0.4663834,5026 -87112,O=C1c2ccccc2-c2ccc(C(=O)N3CCCCC3)cc21,0,0.538928,3244 -87125,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCCCC1,0,0.10992414,27476 -87127,Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCC1,0,0.10992414,27477 -87128,CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CCCCC1,0,0.22933745,17398 -87151,c1cncc(C2OCC3(CO2)COC(c2cccnc2)OC3)c1,0,0.24931592,15801 -87155,O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1,0,0.10692881,27640 -87167,Cn1c(SCC(=O)N2CCCC2)nnc1-c1cnccn1,0,0.0894959,28484 -87168,c1ccc2sc(NC3=NCN(CCN4CCOCC4)CN3)nc2c1,0,0.24076337,16438 -87171,O=C(CSc1nnnn1C1CCCCC1)NCc1cccs1,0,0.16119017,23510 -87205,CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.11307011,27281 -87209,O=C(Cn1nnc(-c2cccs2)n1)NCc1ccco1,0,0.24102782,16415 -87211,COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1,0,0.45543134,5354 -87225,Cc1ccnc(N2C3CCC2CC(O)(c2ccccc2)C3)n1,0,0.2722837,14084 -87227,CC(=O)c1c(C(C)=O)c(C)n(-c2cccc3cccnc23)c1C,0,0.73143077,684 -87244,O=C(Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1)C1CCCCC1,1,0.23785286,16687 -87251,O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccco1,0,0.265998,14559 -87273,Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12,0,0.6186966,1873 -87297,CC(=O)NC1C(OCc2ccccc2)OC2COC(C)(C)OC2C1O,0,0.20928316,19184 -87301,Cc1cccc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1,0,0.18882929,21042 -87305,Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O,0,0.4845168,4525 -87320,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0,0.06154284,29281 -87323,O=C(Cc1cccs1)NC(c1ccccc1)c1ccccc1,0,0.2753815,13861 -87329,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCC1,0,0.19586904,20385 -87335,CC1(C)Cc2nc(NC3CCCCC3)c(C#N)cc2CO1,0,0.28866893,12881 -87348,O=C(Nc1ccc(OC(=O)N2CCCCC2)cc1)N1CCOCC1,0,0.11175464,27373 -87370,C/C(CC(=O)NC1CCCC1)=N\NC(=O)C1CCCCC1,0,0.33233982,10247 -87378,CN1C(=O)/C(=C/C=C2\SCCN2C)OC1=S,0,0.38909256,7615 -87398,O=C(C(=O)N1CCCC1CO)N1CCCC1CO,0,0.16872866,22836 -87402,CCOC(=O)N1CCN(C(=O)Nc2ccc(NC(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1,0,0.14003891,25380 -87405,COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.17569146,22246 -87422,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCCN1CCOCC1,0,0.17092858,22656 -87426,O=C1CC2c3ccccc3C1C1C(=O)N(Cc3ccccc3)C(=O)C21,0,0.27849513,13619 -87430,O=C(Nc1ccccc1-c1ccccc1)c1cccs1,0,0.4572526,5293 -87436,O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1,0,0.7035762,904 -87455,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCN1CCOCC1,0,0.24308679,16271 -87459,COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1OC,0,0.29380527,12514 -87470,O=C(CN1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,0,0.19252706,20716 -87473,Cn1c(CN2CCCC2)c(C#N)c2ccccc21,0,0.31038502,11514 -87491,S=c1[nH]nc(CNc2cccc(Cl)c2)o1,0,0.26057136,14974 -87510,CC(/C=C/c1ccccc1)=N\NC(=O)CCc1ccccc1,0,0.5093247,3884 -87513,O=C(NNC1OC(CO)C(O)C(O)C1O)c1cccnc1,0,0.19167113,20803 -87516,CC1CCC2(CC1)OCC1(CCC3(COC4(CCC(C)CC4)OC3)C1=O)CO2,0,0.23895024,16585 -87517,O=C1NC2(CCCCCC2)Oc2ccccc21,0,0.31072786,11494 -87519,O=C(Nc1nccs1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.27559164,13840 -87521,O=C(NCCC1=CCCCC1)C(=O)NCc1ccncc1,0,0.116657004,27043 -87532,Cc1ccc2c(c1)cc(CN(C(=O)N1CCOCC1)C1CCCC1)c1nnnn12,0,0.17519194,22277 -87535,CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1,0,0.20496818,19546 -87537,O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCCC1,0,0.099928714,28004 -87539,COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1OC,0,0.3547328,9160 -87551,O=C(C1CC1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.38812098,7655 -87558,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CN3CCOCC3)o2)o1,0,0.22693282,17611 -87574,COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2,1,0.4626229,5145 -87578,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1cccnc1,0,0.31052873,11506 -87579,O=C(COc1ccc(-c2ccccc2)cc1)N1CCCC1,0,0.18720423,21202 -87589,CC1(C(=O)Nc2ccc3ccccc3c2)CC1(Br)Br,0,0.33699715,9991 -87590,O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccco1,0,0.07891091,28866 -87592,O=C1CCCS(=O)(=O)c2ccccc21,0,0.14676085,24835 -87602,CN1CCN(C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)CC1,0,0.17912446,21941 -87614,CCN=C1SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC,0,0.1358238,25697 -87619,Cc1cc(NC(=O)CS(=O)(=O)Cc2ccccc2)no1,0,0.09448274,28274 -87620,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccco1,0,0.23216835,17164 -87626,CC1(CC(=O)NN2C(=O)c3ccccc3C2=O)OCCCO1,0,0.0708822,29082 -87628,Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1,0,0.08043111,28808 -87639,CC(C)CCNC(=O)C(CC(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N,0,0.2811641,13443 -87641,Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)n[nH]1,0,0.6582926,1345 -87644,O=C(c1ccccc1)C(Nc1ccccn1)c1ccccc1,0,0.31632382,11170 -87645,Cc1ccn2c(C(=O)NN=C3CCCCCCC3)c(C)nc2c1,0,0.5148812,3754 -87664,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCN1CCOCC1,0,0.22326891,17906 -87680,Cc1ccc(C(=O)NNC(=O)CNc2cccc(Cl)c2)cc1,0,0.3084047,11633 -87689,O=C1CC2c3ccccc3C1C1C(=O)N(CCc3ccccc3)C(=O)C21,0,0.28770405,12955 -87694,Cc1nc2ccccc2c(=O)n1-c1ccncc1,0,0.19957331,20045 -87701,O=C(NCc1ccco1)c1c(F)c(F)c(F)c(C(=O)NCc2ccco2)c1F,0,0.42355698,6278 -87704,N/C(=N\OC(=O)CCc1ccccc1)c1cccnc1,0,0.27014208,14231 -87705,N/C(=N\OC(=O)CC1CCCCC1)c1ccncc1,0,0.2878488,12946 -87708,N/C(=N\OC(=O)c1cccc2ccccc12)c1cccnc1,0,0.39707965,7281 -87709,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccnc1,0,0.25345588,15495 -87710,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(-c2nc3ccccc3c(=O)o2)cc1,0,0.18827812,21089 -87723,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccco1,0,0.33651376,10026 -87733,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)Cc2ccccc2)c1C#N,0,0.11882134,26903 -87738,O=C(NC1C=CS(=O)(=O)C1)c1ccccc1,0,0.18010402,21846 -87752,N/C(=N\OC(=O)c1ccc2ccccc2c1)c1cccnc1,0,0.4620247,5162 -87754,CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(-c3ccccc3)n2)CC1,0,0.30016857,12144 -87756,O=C(c1ccco1)N1CCN(C(=O)N2CCCC2)CC1,0,0.15946633,23674 -87757,COc1ccc(CNC(=O)C(=O)NCc2ccncc2)cc1,0,0.16378672,23263 -87761,O=C(NC1CC1)c1ccc2snnc2c1,0,0.20016176,19991 -87762,O=C(Nc1ccc(Cl)cn1)C1C(c2ccccc2)C1(Cl)Cl,0,0.49729213,4166 -87770,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1Cc1ccccc1,0,0.46553782,5048 -87773,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccncc2)no1,0,0.030294338,29542 -87775,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1,0,0.3915995,7490 -87776,Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)n1,0,0.2136066,18768 -87787,O=C(NCC1CCCO1)c1cccc(NC(=O)c2cccs2)c1,0,0.16555682,23119 -87788,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NCc2cccnc2)cc1,0,0.18295904,21590 -87799,O=C(c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1)N1CCOCC1,0,0.10415018,27797 -87802,O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.16627504,23061 -87803,O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1cccs1,0,0.16400146,23250 -87804,O=[N+]([O-])/C(CN1CCOCC1)=N\Nc1ccc(Br)cc1,0,0.31059915,11503 -87812,O=C(NN=C1CCC(=NNC(=O)c2cccnc2)CC1)c1cccnc1,0,0.24494109,16128 -87816,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1,0,0.2109633,19025 -87820,Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3,0,0.57440317,2582 -87833,CCCCOc1ccc(NC(=O)CCSc2nccn2C)cc1,0,0.26077804,14962 -87839,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)no1,0,0.046697557,29470 -87850,O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N(c1ccccc1)c1ccccc1,0,0.14414339,25043 -87854,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1cccnc1,0,0.33545128,10077 -87860,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(=O)C=C2,0,0.5235856,3560 -87862,COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2)cc1,0,0.6502316,1439 -87871,Cc1cc(NC2CCCCC2)n2c(n1)nc1ccccc12,0,0.3722158,8308 -87879,O=C1OC(NCc2cccnc2)(c2ccc(Cl)cc2)c2ccccc21,0,0.5319188,3365 -87888,O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCCC1,0,0.21906938,18291 -87889,CC(NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2,0,0.21605179,18545 -87891,O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1,0,0.23057546,17292 -87893,O=C(NC(=S)Nc1cccnc1)c1cccs1,0,0.43412447,5970 -87894,Cn1c(=O)n(C)c2cc(/C=C(/C#N)C(=O)NCc3ccco3)ccc21,0,0.24966457,15773 -87911,CCc1ccc(NC(=O)CN(N=Nc2nonc2C)c2nonc2C)cc1,0,0.26997676,14243 -87915,COc1cc2nc(C3CCC3)n(NC(=O)c3ccco3)c(=O)c2cc1OC,0,0.28015822,13504 -87926,CN1CCN(C(=S)NC(=O)c2ccco2)CC1,0,0.2662588,14538 -87930,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1,0,0.21354882,18773 -87937,O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccnc1,0,0.22215259,18012 -87940,O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.26773196,14416 -87957,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3n2)cc1,0,0.5089531,3889 -87974,S=C1NCCOCCNC(=S)NCCOCCOCCN1,0,0.21277235,18851 -87978,C/C=C1/CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23,0,0.25740275,15215 -88019,O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccncc1,0,0.15204178,24366 -88025,COc1ccc(CC(=O)NNC(=O)c2cccnc2)cc1OC,0,0.15918294,23695 -88026,Cc1ccc2oc(-c3cc(NC(=O)c4ncn[nH]4)ccc3O)nc2c1,0,0.5097523,3870 -88035,C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\c1ccc2c(c1)OCO2,0,0.21998978,18200 -88042,O=C(Cc1cccc2ccccc12)NCCOc1ccccc1F,0,0.24136357,16384 -88056,O=S(=O)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,0,0.3541866,9198 -88058,O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1,0,0.1996185,20043 -88081,CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1,0,0.5735225,2597 -88093,CCC(C(=O)NC(C)(C)C)N(C(=O)c1ccc(Cl)nc1)C1CCCC1,0,0.19849858,20148 -88101,O=C(c1ccco1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.1612585,23503 -88102,O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1,0,0.5820872,2441 -88110,O=C(Cc1ccccc1)Oc1cccc(-n2cnnn2)c1,0,0.1613339,23493 -88134,O=C(COc1cccc2cccnc12)N/N=C1\SCC(=O)N1CCc1ccccc1,0,0.64483637,1500 -88135,O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccco1,0,0.11792496,26960 -88136,S=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1,0,0.19255605,20713 -88145,CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2nc(C)sc2c1,0,0.2271717,17586 -88146,O=C(NCc1cccnc1)C(=O)NC1CCCCC1,0,0.16860001,22850 -88156,CC1(c2ccccc2)CC(C)(C)N2C(=O)C(=O)c3cccc1c32,0,0.4711205,4902 -88157,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1,0,0.09216523,28375 -88158,O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1cccs1)Nc1nccs1,0,0.10386536,27809 -88159,Cc1cc(NC(=O)C2C3C(=O)N(CC4CCCO4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.049674142,29440 -88162,O=C(CSc1n[nH]c(-c2cccnc2)n1)OC1CCCCC1,0,0.13229428,25972 -88177,CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1,0,0.3108805,11487 -88179,O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccco3)n2)nc1,0,0.46938118,4957 -88202,C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1,0,0.32460234,10676 -88205,COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NCC2CCCO2)c2ccco2)cc1,0,0.15728028,23872 -88220,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(C2CCCCC2)C1=O,0,0.31285557,11374 -88234,CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1,0,0.28432626,13211 -88242,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c2ncccc12,0,0.3162741,11176 -88245,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCC1CCCO1,0,0.35322484,9234 -88253,COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2ccncc2)cc1OC,0,0.13525493,25739 -88281,Cc1cc(NC(=O)C2C3C(=O)N(c4cccnc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1,0,0.050189964,29433 -88288,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1,0,0.11698157,27017 -88290,c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1,0,0.25663882,15273 -88316,CN1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)CC1,0,0.3975922,7264 -88321,CC(C)(C)n1nnnc1C(c1cccnc1)N1CCOCC1,0,0.12558864,26440 -88322,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCOc1ccccc1,0,0.2791382,13571 -88326,COC(=O)C1C(=O)c2c(C)noc2CC1(C)C,0,0.1526645,24304 -88334,O=C(NCCCN1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.36992672,8406 -88339,Cc1cc(C)nc(/N=C(\N)N2CCCCC2)n1,0,0.22431636,17815 -88341,CC1(C)CC(=O)C/C(=N\NC(=O)C2C3CCCCC32)C1,0,0.08996319,28470 -88346,CCCC(=O)Nc1nnc(C2CCCO2)s1,0,0.28831333,12912 -88350,Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12,0,0.32154143,10863 -88365,O=C(NCc1ccncc1)C(=O)N/N=C/c1cccnc1,0,0.07444426,28998 -88378,S=C1NCCOCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2,0,0.20552544,19496 -88387,CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)CC1,0,0.22586778,17690 -88390,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccncc1,0,0.24802722,15892 -88391,N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1,0,0.21809575,18374 -88396,O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2912168,12694 -88412,O=C(Cc1cccs1)NC1CCCC1,0,0.2453315,16090 -88428,CN1CCN(C(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)CC1,0,0.28362784,13271 -88434,O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCCO2,0,0.14916971,24627 -88448,O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.20000803,20013 -88457,O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1,1,0.81595945,223 -88477,N#CC1=C(N)N2C(=C(C#N)C13CCCC3)Nc1ccccc12,0,0.36570957,8613 -88502,c1ccc(CNc2nc(-c3cccnc3)cs2)cc1,0,0.33733627,9964 -88508,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1c[nH]c2ccccc12,0,0.28964928,12798 -88514,O=C(CSc1nnnn1-c1cccc2ccccc12)NC(C(=O)O)(c1ccccc1)c1ccccc1,0,0.1727597,22480 -88524,O=C(Nc1cccc2ccccc12)c1cnsn1,0,0.4007531,7126 -88528,COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1sccc1C,0,0.4357975,5919 -88531,O=C(NN1C(=O)C2CC=C(Cl)CC2C1=O)c1ccncc1,0,0.17787646,22048 -88538,O=C(CSc1nnc(-c2ccncc2)o1)N1CCCCCC1,0,0.06503939,29207 -88548,CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2cccs2)C1,0,0.26506165,14620 -88558,Cc1cc(-c2ccccc2)nc(N/N=C/c2cccnc2)n1,0,0.44308698,5709 -88565,CC(C(=O)N1CCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O,0,0.04979611,29436 -88573,CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2[nH]c(=O)[nH]c(=O)c21,1,0.25101796,15672 -88574,O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.23175143,17194 -88580,Cc1nc2cc(NC(=O)NC3CC3)ccc2n1C,0,0.17270134,22486 -88581,O=C(NCCC1=CCCCC1)C1CCN(C(=O)Cc2ccccc2)CC1,0,0.07189342,29051 -88584,O=C1NC(=O)C(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)N1,0,0.28864065,12884 -88586,O=C1C=C(N2CCCCC2)C2(CCCCC2)O1,0,0.24878204,15836 -88587,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1,0,0.3055932,11807 -88590,CCN1CCCC1CNC(=O)C(=O)NC1CC1,0,0.24318889,16263 -88600,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1,0,0.30525237,11828 -88609,S=c1nc(SCc2ccccc2)[nH]c2ccccc12,0,0.27371347,13976 -88611,CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1,0,0.19460674,20516 -88615,N#Cc1ccc(-c2ccc(OCC(O)CN3CCOCC3)cc2)cc1,0,0.24402098,16187 -88616,CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3,0,0.5863062,2359 -88620,Cc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1,0,0.14197977,25212 -88632,CC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1,0,0.40450388,6995 -88637,Cc1nc2ccccn2c1C(=O)NC1CCCC1,0,0.29775646,12283 -88639,CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1,0,0.590096,2298 -88640,CC(=O)c1cccc(N2C(=O)C3C(C(=O)Nc4cc(C)on4)C4(C)C=CC3(O4)C2C(=O)NC(C)(C)C)c1,0,0.07002316,29102 -88642,O=C(C1CC1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,0,0.46039325,5212 -88646,O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NC1CCCC1,0,0.2656657,14576 -88649,O=C(Oc1cccc(OC(=O)N2CCCCC2)c1)N1CCCCC1,0,0.24706925,15969 -88652,O=C(NN=C1CCC(=NNC(=O)c2ccccn2)CC1)c1ccccn1,0,0.402897,7051 -88656,CC1(C)COC2(OC1)C(=O)N(CN1CCOCC1)c1ccccc12,0,0.0926241,28355 -88659,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C1C(=O)c2ccccc2C1=O,0,0.8132679,236 -88680,O=C(Cc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1,0,0.15660231,23945 -88681,CCCNC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,0,0.23414591,16998 -88682,O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1cccnc1,0,0.5328365,3343 -88683,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc2c(c1)OCCO2,0,0.4241554,6258 -88688,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccco3)n2)o1,0,0.09599536,28206 -88689,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)C2c1ccco1,0,0.1361092,25669 -88690,O=C(/C=C/c1ccccc1)NC(N1CCOCC1)C(Cl)(Cl)Cl,0,0.46625715,5031 -88694,N#C/C(=C/c1ccncc1)c1nc2ccccc2s1,0,0.5095783,3876 -88695,O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1,0,0.41778263,6489 -88706,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCC1,0,0.17223413,22526 -88721,N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1cccnc1,0,0.59180695,2274 -88732,O=C(NCc1cccnc1)C(=O)NCC1CCCO1,0,0.20506294,19537 -88734,Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1,0,0.33847356,9910 -88740,NC1C2CN3CCN(C2)CC1(c1ccccc1)C3,0,0.20569421,19472 -88743,CC1(C)Cc2ccccc2C(NN=C2CCCC2)=N1,0,0.39631936,7306 -88745,Cc1cccc(N2C(=O)CC(SC(N)=Nc3ccccc3)C2=O)c1,0,0.47101688,4904 -88750,COc1ccc(CCN(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1OC,0,0.12580636,26427 -88755,CCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccncc1,0,0.09396328,28299 -88756,O=C(NNC(=O)c1ccncc1)NC1CCCCC1,0,0.23503919,16923 -88758,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1,0,0.2613358,14919 -88760,CN1c2ccccc2Oc2nnc(N3CCN(Cc4ccccc4)CC3)cc21,0,0.46631652,5028 -88762,Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.43605047,5910 -88769,COc1ccc(CCNC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC,0,0.25497857,15382 -88770,O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.063448675,29234 -88772,CN(C)CCCN1C(=O)C2CCc3[nH]c4ccccc4c3C2C1=O,0,0.25230613,15568 -88774,Cc1cc(NC2CCCCC2)nc2ccccc12,0,0.37240225,8300 -88782,Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.17341655,22429 -88786,Cc1nnc(SCc2ccc(CSc3nnc(C)c(=O)[nH]3)cc2)[nH]c1=O,0,0.28585762,13098 -88787,O=c1cnnc(Nc2ccc(Nc3ccccc3)cc2)[nH]1,0,0.48781312,4459 -88790,Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3,0,0.61012477,2000 -88795,O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1,0,0.23763196,16707 -88797,O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1,0,0.42392665,6266 -88801,O=C(NC1CCN(CC(=O)N(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1,0,0.22142534,18087 -88813,Cc1ccc(C(C(=O)NC(C)(C)C)N(CCCN2CCOCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1,0,0.2648583,14638 -88818,O=C(NC1CCCCC1)N1CCc2ccccc2C1,0,0.2616325,14899 -88821,CC12CCC3C(CC=C4CC5(CCC43C)OCCO5)C1CCC2=O,0,0.29713988,12309 -88825,CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)N2CCC(C(=O)OCC)CC2)CC1,0,0.29458663,12467 -88826,O=C(OCc1ccccc1)N1CCOCCN(C(=O)OCc2ccccc2)CCOCC1,0,0.23882797,16599 -88848,COc1cc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC,0,0.296221,12372 -88855,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.11468794,27182 -88858,C/C(CC(=O)Nc1ccc2c(c1)OCCO2)=N\NC(=O)C(=O)Nc1ccccc1C,0,0.17657124,22158 -88865,Cc1ccc(-c2csc(NC(=O)N3CCOCC3)n2)cc1,0,0.14276221,25157 -88866,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1ccccc1)c1cccs1,0,0.13017185,26119 -88872,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3n2)cc1,1,0.5478246,3050 -88884,CC(=O)c1cccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3)NC2=O)c1,0,0.37234533,8302 -88885,Cc1nn(CC(=O)Nc2cccnc2)c(=O)c2ccccc12,0,0.1948123,20495 -88892,O=C1NC(=O)/C(=C/C(=O)N2CCOCC2)S1,0,0.107399344,27618 -88896,Cc1cccc(NCC(=O)N/N=C\c2ccccn2)c1,0,0.4952327,4225 -88903,O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.30553356,11809 -88911,Cc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1,0,0.30176586,12048 -88932,O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1,0,0.32504958,10648 -88933,O=C1C=C(NCCc2ccccc2)C2(CCCCC2)O1,0,0.30562675,11802 -88934,O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.2479356,15897 -88936,Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1,0,0.054112047,29394 -88939,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1,0,0.061959043,29269 -88941,O=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12,0,0.53125006,3384 -88953,CC1(C)CC(=O)C/C(=N\NC(=O)C2CC23CCC3)C1,0,0.18183771,21685 -88959,O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccccc1,0,0.55585414,2915 -88960,COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCCC3)c3ccco3)n2)cc1,0,0.053566225,29403 -88982,O=C1C2C3C=CC(C3)C2C(=O)N1CCCCCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.14138408,25255 -88986,CC(=O)NCCCC(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.111001596,27415 -88989,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)NCc1ccco1,0,0.14179452,25224 -88998,O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1,0,0.32797456,10492 -89004,CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12,0,0.63721895,1602 -89005,Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1,0,0.15690506,23911 -89010,CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S,0,0.725002,733 -89019,Cc1nsc2c1ccc1ccccc12,0,0.5304153,3404 -89022,COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccncc1,0,0.13280869,25936 -89041,Cc1cc2cc(C)c(NCCNC(=O)c3cccs3)nc2cc1C,0,0.7146369,811 -89043,O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1,0,0.43002263,6076 -89066,Cc1cc(C)nc(/N=C(\N)N2CCc3ccccc32)n1,0,0.40179008,7087 -89069,CC(=O)N(c1ccccc1)c1nnc(-c2cnc(C)cn2)s1,0,0.37377745,8250 -89092,O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.1978868,20200 -89102,O=C(CSc1ccccc1)NC1=NCCS1,0,0.18809599,21115 -89110,O=C(Cn1c(=O)c2ccccc2n(CC(=O)N2CCCCC2)c1=O)N1CCCCC1,0,0.13299485,25926 -89124,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCCc1ccccc1,0,0.35877576,8964 -89131,O=C(NCc1ccco1)c1ccc2ccccc2n1,0,0.36971837,8417 -89134,O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1,0,0.15821202,23781 -89139,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1F,0,0.10636187,27675 -89141,CC(C)(C)NC(=O)C(c1cccs1)N(C(=O)C(=O)NC1CCCC1)c1ccccc1F,0,0.14853881,24676 -89142,O=C(NC1CCCCC1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1ccccc1,0,0.10746215,27614 -89148,O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.15611632,23984 -89149,CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC2=O)N1O,0,0.14147352,25247 -89150,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nccs1,0,0.08092517,28792 -89155,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCOCC1,0,0.06585297,29187 -89160,COc1ccc(OC)c(-c2csc(N(CC3CCCO3)C(=O)C3CCCCC3)n2)c1,0,0.32098454,10893 -89206,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cnc2ccccc2c1,0,0.063484415,29232 -89209,O=C1CC(C(=O)NC2CCCCC2)C2(CCCCC2)O1,0,0.2417787,16357 -89216,COc1ccc(OC)c(-c2csc(N(CC3CCCO3)C(=O)Cc3ccccc3)n2)c1,0,0.45469612,5381 -89223,O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1,0,0.40813196,6851 -89227,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1csnn1,0,0.12296766,26636 -89229,Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)N1CCOCC1)c1nnnn12,0,0.17068905,22671 -89234,COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC3(C)OCCCO3)o2)cc1,0,0.4369946,5881 -89236,COc1ccc(CNC(=O)C(=O)NCc2cccnc2)cc1,0,0.22054544,18152 -89239,Brc1ccc2nc(-c3cccs3)c(NCC3CCCO3)n2c1,0,0.42682803,6163 -89241,COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2cccnc21,0,0.21350831,18780 -89242,CCN(CC)CCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1,0,0.15181388,24390 -89245,O=C(CN1CCCC1)N1CCN(c2ccccc2)CC1,0,0.1882338,21095 -89249,Cc1ccc(NC(=O)C(=O)NCC2OCCc3ccccc32)cc1,0,0.35830602,8987 -89256,CC(=O)OCC1OC(OC(C)=O)C(NC(=O)Cc2ccccc2)C(OC(C)=O)C1OC(C)=O,0,0.119391605,26865 -89259,CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2c1c(=O)n(C)c(=O)n2C,0,0.08244476,28742 -89260,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2CCCC2)CC1,0,0.19132446,20835 -89267,CN1CCC2(CC1)CC(NC=O)c1ccccc1O2,0,0.48292455,4572 -89273,Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)no1,0,0.049033158,29447 -89279,c1ccc2c3c(c(CN4CCCC4)cc2c1)COC3,0,0.39164683,7488 -89282,Cn1c(C(=O)OC(C(=O)NCC2CCCO2)c2cccnc2)cc2sccc21,1,0.09080573,28434 -89283,O=C(NC1CCC(c2ccccc2)CC1)c1cccnc1,0,0.26003227,15008 -89284,Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1,0,0.1973765,20237 -89286,CN(C(=O)CSC1=NC2C(N=N1)c1cc(Br)ccc1N2C)C1CCCCC1,0,0.25144294,15645 -89291,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NCC1CCCO1)c1ccco1,0,0.06883136,29126 -89292,COCCN(C(=O)C(=O)NC1CCCC1)C(C(=O)NC1CCCC1)c1ccccc1F,0,0.20349707,19671 -89307,Cn1c(SCc2ccc(Cl)cc2)nnc1C1CC1,0,0.15089872,24460 -89311,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccnc1,0,0.17332004,22438 -89316,O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCC1)c1ccco1,0,0.08910499,28503 -89317,O=C(Nc1cccnc1)c1ccccc1-c1ccccc1,0,0.30445355,11873 -89318,COc1cccc(CNC(=O)CN2CCC(c3nc4ccc(C)cc4[nH]3)CC2)c1,0,0.49106178,4353 -89321,Cc1cc(NCc2ccco2)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,0,0.20639156,19410 -89325,Cc1cc(SCC(=O)N/N=C/c2cccnc2)nc2c(C)cccc12,0,0.523124,3572 -89327,O=C(NCc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CCC3,0,0.23888794,16593 -89344,CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccco1,0,0.110122316,27464 -89345,O=C(CN(Cc1ccco1)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1,0,0.11897266,26892 -89348,O=C(COc1cccc(-n2cnnn2)c1)NC1CCCCC1,0,0.19666624,20298 -89352,Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCCC1,0,0.26686183,14499 -89354,O=S1(=O)CCC(NC(=S)SCCOc2ccccc2)C1,0,0.40942776,6800 -89358,O=C(N/N=C/c1cccs1)C(=O)N1CCCC1,0,0.26982015,14255 -89371,CC(C)(C)NC(=O)CN(C(=O)c1ccc(Cl)nc1)c1cccc2ccccc12,0,0.32380685,10720 -89376,CCCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccccn1,0,0.08966602,28478 -89379,CC1CN(C(=O)N2CCOCC2)CCN1C(=O)N1CCOCC1,0,0.1309075,26074 -89380,Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1,0,0.4132377,6654 -89381,Cc1nc2ccc(NC(=O)N3CCOCC3)cc2nc1C,0,0.1604558,23584 -89382,COCCNC(=O)C(c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)C1CCCCC1,0,0.20566306,19480 -89396,O=[N+]([O-])c1ccc(N2CCCCCC2)c2ncccc12,0,0.5090264,3887 -89397,c1ccc(CNc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1,0,0.39194107,7477 -89400,NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12,0,0.12252342,26663 -89410,c1ccc2c(-c3csc(-c4ccncc4)n3)c[nH]c2c1,1,0.44753712,5580 -89412,O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1,0,0.4117355,6716 -89416,CC(=O)Nc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1,0,0.35876563,8966 -89420,O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2,0,0.28898987,12862 -89424,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1,0,0.3352809,10082 -89436,Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2cccs2)c1,0,0.1294674,26167 -89445,O=C(NCC1COc2ccccc2O1)C1(c2ccccc2)CCCC1,0,0.2225264,17972 -89453,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1,0,0.34840447,9434 -89455,O=C(NCc1ccco1)C(=O)N1CCCC1,0,0.20914085,19195 -89460,CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3ccco3)C(=O)C12,0,0.17223088,22528 -89464,CC(C(=O)Nc1ccncc1)(c1ccccc1)c1ccccc1,0,0.3277858,10504 -89466,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3ccncc3)n2)o1,0,0.10545267,27726 -89476,CC(C)C1Oc2cc3oc(=O)ccc3cc2C1=O,0,0.5442001,3127 -89486,Cc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1,0,0.38540286,7756 -89487,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,0,0.093046375,28333 -89489,O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1cccs1,0,0.24275745,16289 -89495,Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,0,0.15066242,24488 -89500,Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3,0,0.25641647,15295 -89518,Cc1cccc2cc(CNCC3CCCO3)c(Cl)nc12,0,0.4291305,6096 -89531,Cc1cccc2cc(C#N)c(NCCNC(=O)COc3ccccc3)nc12,0,0.5549293,2933 -89532,O=C(NC1CC2CCCC(C1)N2Cc1ccccc1)C1CCCCC1,0,0.36436749,8680 -89548,O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)N1CCCC1,0,0.10548457,27723 -89553,CC1(C)CC(NCc2ccncc2)CC(C)(C)N1,0,0.17851734,22000 -89554,S=c1[nH]c2ccc3ccccc3c2[nH]1,0,0.59494984,2216 -89557,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1CCCO1,0,0.24970254,15766 -89559,CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1,1,0.33659363,10022 -89580,c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1,0,0.446305,5613 -89582,O=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.16863634,22847 -89611,O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1,0,0.38943776,7589 -89615,CC(NC(=O)C(=O)NN=C1CCCC1)c1ccccc1,0,0.2090094,19201 -89621,CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccccn1,0,0.26337928,14742 -89625,[O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2,0,0.19492802,20480 -89626,Cn1c(CNC2CCCCC2)nc2ccccc21,0,0.24856788,15853 -89641,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccco2)CC1,0,0.1890072,21027 -89649,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,0,0.2012357,19897 -89650,COC(=O)c1ccccc1OC(=O)c1cc[n+]([O-])cc1,0,0.22713928,17590 -89656,CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1,0,0.61400425,1942 -89664,O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1,0,0.38916683,7610 -89681,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCN3CCOCC3)n2)cc1,0,0.27057284,14199 -89683,c1ccc2c(c1)COC(CNC1CCCCC1)OC2,0,0.19989179,20023 -89685,c1ccc2c(c1)COC(CN1CCCCC1)OC2,0,0.16882028,22827 -89688,c1ccc(CSc2ncn[nH]2)nc1,0,0.1245753,26513 -89692,O=C(Nc1ccc2ccccc2c1)NC1CCS(=O)(=O)C1,0,0.23122866,17227 -89708,CCN1CCN(c2cc3nc(C)n(Cc4ccccc4)c(=O)c3cc2NC(=O)c2ccccc2F)CC1,1,0.59911954,2155 -89710,CC(Sc1ccccc1)C(=O)NN=C1CCCC1,0,0.26196727,14864 -89713,Nc1nonc1C(=O)N1CCCC1,0,0.22813572,17502 -89721,COc1ccccc1NC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.1625269,23378 -89727,COc1ccc(CCNC(=O)C(=O)NCc2ccccn2)cc1,0,0.23443082,16978 -89729,Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(C3CCCCC3)CC2)cc1,0,0.19890562,20112 -89736,CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1,0,0.27902487,13578 -89759,CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C,0,0.42909342,6100 -89763,Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)[nH]1,0,0.34851363,9427 -89768,CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)C(C(=O)OC)C1=O,0,0.13871557,25492 -89771,O=C(Cc1ccccc1)NCC1OCCc2ccccc21,0,0.29459658,12466 -89782,Cc1cccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1,0,0.45226932,5455 -89803,Cc1c(C(=O)N/N=C/c2ccncc2)no[n+]1[O-],0,0.20973714,19144 -89806,O=C(c1ccc(F)cc1)n1cc(C(=S)N2CCOCC2)c2ccccc21,0,0.16302066,23333 -89807,N/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)c1cccnc1,0,0.24648319,16006 -89817,c1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1,0,0.20392706,19633 -89825,Cn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O,0,0.269052,14310 -89829,CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccco4)cc1c32,1,0.6913507,1018 -89841,COc1ccc(CNC(=O)C(c2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.19084442,20864 -89847,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(-n2cnnn2)cc1,0,0.14909306,24633 -89850,O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(F)cc1,0,0.12159424,26720 -89853,Nc1c(NCCN2CCCCC2)c2ccccc2oc1=O,0,0.20329025,19690 -89854,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1,0,0.18812947,21108 -89861,CC(c1ccccc1F)n1cc(C(=O)NCCCc2nc3ccccc3[nH]2)nn1,0,0.3796972,7991 -89866,CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1,0,0.734012,667 -89868,CCOc1cc(NC(=S)NCc2ccco2)c(OCC)cc1NC(=O)c1ccco1,0,0.50620514,3956 -89877,O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cccc2ncccc12,0,0.10435722,27787 -89880,COCCN(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1,0,0.15763524,23834 -89885,CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)c1cccc2ccccc12,0,0.28688526,13026 -89893,O=C(NCCN1CCOCC1)C(=O)NCc1ccco1,0,0.17584594,22229 -89900,c1ccc2c(c1)nc(NCc1ccc3c(c1)OCO3)n2CCN1CCOCC1,0,0.3700755,8403 -89905,Cc1cc(NC(=O)CSc2ncn[nH]2)no1,0,0.053601284,29401 -89909,O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccncc1,0,0.5711617,2652 -89921,Nc1ccc2nc(CCCCCCc3nc4ccc(N)cc4[nH]3)[nH]c2c1,0,0.8142841,230 -89923,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCCO2,0,0.2958112,12388 -89935,S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1,0,0.35231122,9270 -89938,CCOc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCC3)cc2c1,0,0.6014824,2121 -89942,CC1CCCN(C(=O)CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)C1,0,0.08713362,28568 -89945,CCCCN1C(=O)/C(=C/C=C2/C=Cc3ccccc3N2CC)SC1=S,0,0.6221868,1816 -89956,COc1ccc(CCNC(=O)C(=O)N/N=C/c2cccs2)cc1OC,0,0.2912386,12693 -89970,Cc1cc2ncn(CCC(=O)NC3CCCC3)c2cc1C,0,0.241203,16397 -89983,O=C(Cn1cnc([N+](=O)[O-])n1)NC1CC1,0,0.21952112,18242 -89987,Clc1ccc(/C=C/c2ncc3ccccn23)cc1,1,0.8087253,253 -89989,COc1ccc(C(C(=O)NCCC(C)C)N(CCN2CCOCC2)C(=O)Cn2nnc3ccccc32)c(OC)c1,0,0.13147458,26033 -89992,C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccncc2)c1,0,0.21269377,18859 -89996,Cc1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)nc2)cc1,0,0.3389299,9888 -90005,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccn2)CC1,0,0.4202688,6397 -90009,O=C1OC2(CCCC2)OC(=O)C1=Cc1c[nH]c2ccccc12,0,0.586177,2363 -90015,O=C(c1ccc(-n2cnnn2)cc1)N(C1CCCCC1)C1CCCCC1,0,0.1789452,21959 -90019,Cc1ccc2cc(CN(CC3CCCO3)C(=O)Nc3ccccc3F)c3nnnn3c2c1,0,0.53936076,3232 -90027,O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2,0,0.26016554,15000 -90037,Cc1ccc2c(c1)nnn2C1CCN(C(=O)NCc2ccccc2)CC1,0,0.29959553,12181 -90041,CC1(C)CC(=NNC(=O)c2n[nH]c3c2CCC3)CC(C)(C)N1,0,0.387844,7670 -90042,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccn1,0,0.3003715,12125 -90044,O=C(Nc1ccc(-c2ccccc2)cc1)c1ccco1,0,0.38007054,7978 -90074,Cc1ccc(C(=O)N/N=C/c2cccc(OC(=O)/C=C/c3ccco3)c2)cn1,0,0.48169845,4610 -90077,COc1ccc(CCN(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC,0,0.16163796,23462 -90078,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccco1,0,0.21114098,19007 -90123,CC1(C)NC(C)(C)/C(=C\c2cccs2)C(=O)C1=O,0,0.534609,3313 -90125,CCN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S,0,0.38350362,7841 -90126,CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(OC(C)=O)CC12C,0,0.18586636,21324 -90130,O=C(CC1CCCCC1)NCc1ccco1,0,0.26944777,14283 -90131,O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccnc1,1,0.4815331,4619 -90134,S=C(NCC1CCCO1)Nc1cccc2ccccc12,0,0.270153,14229 -90135,c1coc(CNc2nc(-c3cccs3)cs2)c1,0,0.32204378,10832 -90137,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.18948086,20987 -90144,C(=C/c1nc(-c2ccncc2)no1)\c1ccccc1,0,0.42266706,6314 -90155,Cn1ccnc1C(O)(c1ccccc1)c1nccn1C,0,0.2614637,14909 -90159,Cc1nnc(SCc2ccccc2CSc2nnc(C)s2)s1,0,0.28531232,13135 -90162,COc1cccc(NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1,0,0.2631861,14754 -90164,O=S(=O)(NCCn1cccc1)c1ccc2ccccc2c1,0,0.19154167,20818 -90165,COc1ccc(-c2csc(-c3[nH]cnc3N)n2)cc1,0,0.63795274,1591 -90166,Cc1ccn2cc(C(=O)NCc3ccco3)nc2c1,0,0.30768257,11675 -90175,c1ccc2c(c1)nc(N1CCOCC1)c1ccccc12,0,0.51073074,3852 -90182,O=C(CSc1ccccn1)Nc1cccc2ccccc12,0,0.2741943,13934 -90206,COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3,0,0.3466209,9518 -90208,O=C(Nc1cccnc1)OC1CCCCC1,0,0.23001045,17344 -90211,O=C(Nc1cccnc1)OC1CCCC1,0,0.23001045,17345 -90221,CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CO1,0,0.2885162,12895 -90230,O=C1CCC([N+](=O)[O-])C(c2cccc3ccccc23)N1,0,0.2596413,15038 -90232,CCOC(=O)c1nnsc1Nc1ccc(C)c(C)c1,0,0.3989612,7202 -90257,C=CCN1CCN(C(CCC)c2nnnn2Cc2ccco2)CC1,0,0.05712116,29359 -90259,N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccs2)n1,0,0.30632582,11754 -90269,CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,0,0.34309483,9667 -90270,O=C(NCc1ccncc1)C(=O)NC1CC1,0,0.08434556,28678 -90276,N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1,0,0.15174353,24397 -90285,Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,0,0.4391667,5827 -90297,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,0,0.20215154,19806 -90299,O=C(NCCN1CCOCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.17973693,21878 -90300,CN(C)c1nc(=S)nc(NCc2ccccc2)[nH]1,0,0.35695192,9050 -90307,O=C(CN1CCOCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1,0,0.58303773,2424 -90310,CC1(C)CC(=O)C(C=NCC2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1,0,0.10337297,27835 -90318,C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2)cc1,0,0.3623894,8807 -90335,CC1(C)CC(NC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)CC(C)(C)N1,0,0.14734964,24775 -90338,O=[N+]([O-])/C(CN1CCCCC1)=N\Nc1ccc(Br)cc1,0,0.3672114,8547 -90363,O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccs1,0,0.21525072,18624 -90364,Nc1ccc2c(c1)OC1(CCCCC1)O2,0,0.27682877,13759 -90375,COc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1,0,0.19329391,20645 -90382,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1,0,0.32061785,10916 -90388,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1ccccn1,0,0.34178627,9744 -90393,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CCCCC1,0,0.22863282,17463 -90400,O=C(NC1CCCC1)C1CCN(C(=O)NCc2ccccc2)CC1,0,0.14134744,25257 -90403,CC(C)n1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0,0.04899136,29449 -90443,CC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1,0,0.28201723,13392 -90444,C/C(=N/OC(=O)C1CC1c1ccccc1)c1ccccc1,0,0.19549406,20420 -90455,CC(C)CN1C2CCCC1CC(NC(=S)NCc1ccco1)C2,0,0.3985657,7221 -90456,COc1nc(OC)nc(N2CCC(C(=O)NC3CC3)CC2)n1,0,0.1276589,26285 -90476,O=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1,0,0.22380985,17857 -90483,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2439296,16196 -90495,O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)OCCO2,0,0.15865457,23745 -90498,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)c1,0,0.31503382,11245 -90506,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccncc1,0,0.39383513,7402 -90508,COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1,1,0.5191385,3667 -90510,Cc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1,0,0.6158276,1909 -90511,O=C(CCc1ccccc1)NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.32739273,10527 -90512,O=C(NNC1CC(c2ccccc2)=NN1C(=O)c1ccccc1)c1ccccc1,0,0.38945267,7586 -90514,O=C1CC(c2ccco2)CC(O)=C1C=Nc1ccccc1-c1ccccc1,0,0.54281044,3158 -90515,Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C,0,0.19354287,20617 -90516,O=C(NN(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1,1,0.9268532,37 -90517,CC/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCCO2,0,0.36855182,8478 -90528,O=C(NC(=S)NCc1ccccc1)c1cccnc1,0,0.15263934,24308 -90533,O=C1COc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc2N1,0,0.27884534,13591 -90534,O=C(CSc1nc2ccccc2o1)Nc1nccs1,0,0.2416131,16368 -90542,CCCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O,0,0.15780187,23814 -90552,CCc1nnc(NC(=O)c2sc3nc(C)cc(COC)c3c2N)s1,0,0.68757576,1061 -90553,O=C(NCc1cccnc1)C(=O)Nc1ccc2c(c1)OCO2,0,0.16948622,22770 -90572,O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)NC1CC1,0,0.20858791,19240 -90596,CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.2887262,12876 -90605,Cc1c(NC(=O)C(C)N2C(=O)C3CCCCC3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.15410036,24183 -90624,O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCCC1,0,0.17362547,22413 -90633,c1ccc2sc(NC3=NCN(CC4CCCO4)CN3)nc2c1,0,0.2518312,15616 -90640,CN1Cc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,0,0.19653209,20311 -90644,Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1,1,0.14835969,24696 -90649,O=C(CC(=O)NN=C1CCCCCC1)NCc1cccnc1,0,0.16774122,22925 -90651,O=c1c2c(nc3nc(NCc4cccc5ccccc45)[nH]n13)CCC2,0,0.43083397,6052 -90660,S=C1NCCNC(=S)NCCOCCOCCN1,0,0.17629594,22187 -90667,Cc1cc(N2CCCC(C(=O)Nc3cccc4ccccc34)C2)n2ncnc2n1,0,0.45867023,5263 -90668,O=C(NC1CCCC1)C1CCCN1C(=O)Oc1ccccc1,0,0.16079713,23552 -90673,CCCCCC1=NN2C(=O)CC(=O)N=C2S1,0,0.1666389,23032 -90674,CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccncc1)C(C#N)C#N,0,0.2787595,13600 -90676,O=C(NC1CC1)C1CCCN1C(=O)NC1CCCCC1,0,0.19302784,20670 -90677,CCCOC(=O)/C(=C\C=C\c1ccco1)NC(=O)c1ccccc1,0,0.27433473,13924 -90679,Cc1ccc(S(=O)(=O)Nc2n[nH]nc2C(=O)NC2CCCCC2)cc1,0,0.17318673,22450 -90693,O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCN1CCOCC1,0,0.28317568,13309 -90694,COc1ccc(CCNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,0,0.13199416,25992 -90710,Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)c1C,0,0.5012984,4067 -90716,CN1CCN(CC#CCC2(O)c3ccccc3-c3ccccc32)CC1,0,0.35799095,9000 -90723,Cc1nnc(SCC(=O)NC2CC2)n1CC1CCCO1,0,0.2564542,15294 -90741,O=C(CCn1nnc2ccccc21)NNC(=O)C1CCCCC1,0,0.07802641,28895 -90743,O=C(c1ccncc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,0,0.39521745,7350 -90746,O=C(COC(=O)c1ccccn1)Nc1cccc2ccccc12,0,0.17135964,22616 -90747,CC(Nc1nc(N2CCOCC2)nc2ccccc12)c1ccccc1,0,0.36330083,8760 -90749,O=c1c(Cl)c(N2CCNCC2)cnn1C12CC3CC(CC(C3)C1)C2,0,0.30613267,11765 -90752,Nc1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O,0,0.39242956,7462 -90753,O=C(Nc1ccccc1C(=O)N1CCCC1)C1COc2ccccc2O1,0,0.23258929,17124 -90768,CCn1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1,0,0.29027975,12751 -90784,C/C(CC(=O)NC1CCCCC1)=N\NC(=O)Cc1ccc(-c2ccccc2)cc1,0,0.27748165,13702 -90785,CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1,0,0.53388506,3322 -90788,S=c1[nH]nc(C2(c3ccccc3)CCCC2)o1,0,0.2685782,14346 -90792,Cc1ccc2nc(-c3ccncc3)c(NC3CCCCC3)n2c1,0,0.45789284,5279 -90799,COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2,0,0.2079797,19287 -90801,O=C(Cc1cccs1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.37873858,8036 -90806,COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3nc4ccccc4[nH]3)C2)cc1,0,0.5446437,3117 -90828,O=C(Cc1cccc2ccccc12)Nc1cccnc1,0,0.25964075,15039 -90832,O=C(NC(c1ccccc1)c1ccccc1)C1CCCO1,0,0.2735983,13986 -90833,COCCN(C(=O)/C=C/c1ccccc1)c1nnc(-c2cccnc2)s1,0,0.3676534,8516 -90835,Cc1cc(C)c2ccc(=S)[nH]c2n1,0,0.4004455,7144 -90838,Cc1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)cn1,0,0.30771786,11672 -90839,O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccncc1)c1ccc(Cl)nc1,0,0.23233399,17150 -90847,O=C(NCc1ccccn1)C(=O)NCc1ccccn1,0,0.21559672,18592 -90860,CS(=O)(=O)N1CCc2cc(C(=O)NC3CC3)ccc21,0,0.17932555,21925 -90867,CCN1C(=O)C(C(=O)c2ccccc2)SC1=S,0,0.32504815,10650 -90878,O=C(O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1,0,0.21884489,18316 -90891,S=C(NCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1,0,0.39330024,7418 -90892,CCCc1nnc(SCC(=O)N2CCOCC2)n1CC1CCCO1,0,0.07616238,28948 -90894,O=C(NC1CC1)C1CCCN(C(=O)NC2CCCCC2)C1,0,0.22547206,17713 -90903,Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1,0,0.110046916,27466 -90907,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1,0,0.09929832,28040 -90911,O=C(NCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccco1,0,0.2734439,13999 -90913,C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1,0,0.26616606,14546 -90926,O=C(NCCC(c1ccccc1)c1ccco1)c1cccs1,0,0.18554278,21353 -90960,O=C1NCC(COc2cccc3ccccc23)O1,0,0.36776778,8513 -90962,CC1=N/C(=C/c2cccnc2)C(=O)O1,0,0.2692942,14293 -90966,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,0,0.11671173,27039 -90967,CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccn[nH]1,0,0.12277841,26649 -90975,Cc1c(NC2(C#N)CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.1787945,21978 -90987,O=C(Nn1c(C2CCC2)nc2ccccc2c1=O)c1cccs1,0,0.29981604,12169 -90989,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C2CCCCC2)cc1,1,0.32929373,10402 -91006,O=C(O)Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c2ccccc21,0,0.29319417,12549 -91012,O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1,0,0.20577346,19463 -91017,CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21,0,0.620537,1840 -91029,NC1=NN=C(N2N=C(c3ccco3)CC2(O)C(F)(F)F)n2ncnc2C1,0,0.41877314,6440 -91046,O=C(NNC(=O)C1CCCCC1)c1ccco1,0,0.102542736,27880 -91050,Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3cccs3)n2)o1,0,0.09660202,28175 -91070,O=C1c2ccccc2N2C(=O)c3ccccc3C2N1Cc1ccccc1,0,0.51407135,3774 -91072,O=C(Nc1ccncc1)c1sc2ccccc2c1Cl,0,0.37151694,8336 -91073,Cc1cccc(C)c1NC(=O)NC1(C(=O)NCCN2CCOCC2)CCCCC1,0,0.11548074,27120 -91084,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.11292447,27290 -91089,O=c1c2c3c(sc2nc2n1CCC2)CCCC3,0,0.4409764,5773 -91095,O=C(N/N=C/c1cccnc1)C1CCCCC1,0,0.22822523,17496 -91105,Cc1cc(C)nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1,0,0.8129002,240 -91109,Cc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)n1,0,0.83843887,163 -91111,CSc1nc(-c2ccccc2)nc(NC(=O)c2ccccc2)c1C(C)=O,0,0.23496138,16934 -91130,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.5536507,2957 -91137,COc1ccccc1NC(=O)CCSc1nnc(-c2ccc(O)cc2)o1,0,0.23990647,16510 -91139,Cc1ccc2nc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)sc2c1,0,0.18601477,21314 -91142,CN1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,0,0.23421492,16993 -91143,COc1ccc(C2=NN(c3nc(C(=O)O)cs3)C(O)(C(F)(F)F)C2)c(OC)c1,0,0.2463117,16026 -91152,O=C(NNC(=O)c1cccnc1)NC1CCCCC1,0,0.18794349,21126 -91154,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccncc1,0,0.55307096,2965 -91161,CC1=C(C(=O)OCCOc2ccccc2)C(c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1,0,0.5207065,3628 -91162,O=C(NCCCn1ccnc1)/C(=C\c1cccs1)NC(=O)c1cccs1,0,0.1770406,22118 -91185,Cc1nnc(SCCCCSc2nnc(C)c(=O)[nH]2)[nH]c1=O,0,0.19165441,20804 -91192,Nc1nonc1OCCOCCOCCOc1nonc1N,0,0.15017508,24531 -91199,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,0,0.32949966,10392 -91201,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,0,0.33047146,10337 -91204,O=C(Cn1nnc(-c2cccs2)n1)NCc1cccs1,0,0.19458875,20521 -91207,CC1(C)Cc2c(sc3ncn4c(=S)[nH]nc4c23)CO1,0,0.3817669,7910 -91209,CS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1,0,0.17431258,22350 -91213,CC1(c2ccccc2)CC(C)(C)N2C(=O)Cc3cccc1c32,0,0.2590469,15084 -91214,S=C(NCc1cccnc1)NCc1cccnc1,0,0.39805576,7246 -91228,COc1ccc(CNN2CCCCC2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC,0,0.3687612,8467 -91236,COc1cc(/C=N/NC(=O)c2ccncc2)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.47782892,4722 -91240,CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCOCC1,0,0.058843136,29335 -91242,COc1ccc(/C=N/n2cnnc2)cc1Oc1nc(Cl)ncc1F,0,0.22563651,17703 -91246,COc1ccc(CC2(C)OC(c3ccncc3)=NN2C(C)=O)cc1,0,0.2496949,15767 -91250,OC1CCNC(=S)N1c1ccccc1,0,0.2887581,12875 -91257,O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1,0,0.43921328,5824 -91267,O=C(NNS(=O)(=O)c1ccc(C(=O)NC2CCCC2)cc1)c1ccncc1,0,0.23085333,17261 -91281,CN1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1,0,0.2598985,15018 -91292,COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\CCCCC2=O)cc1,0,0.40572235,6937 -91293,O=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1,0,0.39171356,7484 -91323,O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCCO1,0,0.18336576,21560 -91324,Cc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C,0,0.48821315,4450 -91335,O=C1NC(=S)NC(=O)C1C1CCCCC1,0,0.26568112,14575 -91337,CC1CCC(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2cccnc2)CC1,0,0.12727116,26316 -91344,O=C(CCSc1nnc(-c2ccco2)o1)N1CCOCC1,0,0.034994725,29532 -91360,CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC2CCCO2)cc1,0,0.14343941,25098 -91367,COc1ccc(-c2ocnc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,0.2498025,15755 -91374,COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1,0,0.2670188,14481 -91378,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,0,0.28843936,12902 -91381,CC(C)CNC(=S)NC1CC2CCCC(C1)N2C1CCCCC1,0,0.48209625,4596 -91386,Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)s1,0,0.31410676,11301 -91389,CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1,0,0.083649255,28704 -91396,O=C(NNC(=S)NC(=O)c1cccs1)c1cccnc1,0,0.20192155,19830 -91406,COCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccccc1F,0,0.49054018,4380 -91407,CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.08335258,28708 -91422,COc1cc(C=O)ccc1Oc1nc(Nc2ccc(F)cc2F)nc(N2CCOCC2)n1,0,0.52092534,3618 -91424,COc1cc(/C=N/n2cnnc2)ccc1Oc1nc(Cl)ncc1F,0,0.18907389,21019 -91440,COc1ccc(Cl)c2c1[nH]c1nc(SCc3ccccn3)nnc12,0,0.36278185,8791 -91445,COc1ccc(CCCC(=O)N/N=C\c2cccs2)cc1,0,0.42638934,6178 -91449,CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.071325734,29070 -91457,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.20014021,19992 -91465,CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1,0,0.19441086,20533 -91467,OC1(C#CCCN2CCCCC2)c2ccccc2-c2ccccc21,0,0.321741,10849 -91477,C/C(=N/NC(=O)c1ccncc1)C1=C(O)CC(C)(C)CC1=O,0,0.26671162,14508 -91489,S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCCN1CCOCC1)Cc1ccccn1,0,0.29426205,12494 -91492,CC(=O)N(/C=C\C=C\C=C1/Sc2ccccc2C1=O)c1ccccc1,0,0.7213667,759 -91498,Cc1ccc(C2=NNC(=O)C(P(=O)(c3ccccc3)c3ccccc3)C2)cc1,0,0.6229575,1804 -91503,O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12,0,0.30522937,11829 -91506,COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCCCCC3)c3ccccc3c2=O)cc1Cl,0,0.121200494,26745 -91517,CCOc1ccc(NC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,0,0.23729791,16724 -91519,CC/C(=N/OC(=O)c1cccc(C)c1)C(=O)c1cccs1,0,0.23297329,17089 -91525,CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC4)ccc3n2)CC1,0,0.5407165,3200 -91526,CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccn2)CC1,0,0.68814754,1053 -91533,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC,0,0.34166163,9754 -91539,CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1-c1cccc([N+](=O)[O-])c1,0,0.284455,13204 -91554,COc1ccc(C2C(C(=O)NCCCN3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1,0,0.24081297,16433 -91562,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccccn3)ccc2c1=O,0,0.3216928,10851 -91565,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCN(c2ccccc2)CC1,0,0.1847768,21428 -91574,Cc1cc2ccccc2c(=O)n1CC(=O)NCCC1=CCCCC1,0,0.16089112,23541 -91583,CC1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccc(Cl)cc1,0,0.15349633,24250 -91593,O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1,0,0.22184026,18047 -91596,O=c1c2cc(NC(=S)NCCN3CCCCCC3)ccc2nc2n1CCCCC2,0,0.28212115,13380 -91610,CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2,0,0.19831339,20169 -91620,CCCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.09655068,28178 -91625,O=c1c2cc(NC(=S)N3CCCCCC3)ccc2nc2n1CCCCC2,0,0.31102416,11478 -91626,O=c1c2cc(NC(=S)N3CCCC3)ccc2nc2n1CCCCC2,0,0.31102416,11479 -91639,O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)n(O)c1=NCc1ccncc1,0,0.35179943,9296 -91641,O=c1c2cc(NC(=S)NC3CCCC3)ccc2nc2n1CCCCC2,0,0.36742356,8533 -91642,O=c1c2cc(NC(=S)NC3CCCCC3)ccc2nc2n1CCCCC2,0,0.36742356,8534 -91646,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCC1,0,0.09779209,28120 -91647,O=c1c2cc(NC(=S)N3CCC(N4CCCCC4)CC3)ccc2nc2n1CCCCC2,0,0.31537914,11223 -91662,O=C(NN1CCOCC1)c1cccc(COc2cccc(Br)c2)c1,0,0.22853613,17475 -91664,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCCc1ccccc1,0,0.15897949,23719 -91666,CCOC(=O)N1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.108251266,27570 -91670,O=c1c2cc(NC(=S)NCc3ccccn3)ccc2nc2n1CCCCC2,0,0.36318067,8763 -91686,CC(=O)c1c(NCCc2ccccc2)nc(=S)n(-c2ccccc2)c1C,0,0.48476595,4520 -91688,CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.45066786,5491 -91691,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCC1CCCC1c1ccccc1,0,0.13443896,25805 -91698,O=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(F)cc1,0,0.3486653,9418 -91700,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1C,0,0.18680967,21243 -91704,COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1OC,0,0.11702315,27015 -91723,O=C(CNC(=O)c1ccccc1)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.14378689,25073 -91727,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCCC1,0,0.20864077,19233 -91735,CC1CCCCN1C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.2446812,16143 -91738,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCC1,0,0.16406721,23243 -91741,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCC1,0,0.24803074,15891 -91742,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCC1,0,0.25202775,15594 -91743,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.2171298,18455 -91759,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NC3CC3)cc12,0,0.4095312,6794 -91769,CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1,0,0.10149055,27931 -91770,CC1(C)CC(=O)C(C=Nc2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1,0,0.56627375,2734 -91782,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.21245536,18887 -91783,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC,0,0.16640098,23046 -91786,O=C(NCc1ccccn1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.34492308,9588 -91790,Cc1ccc(C)c(N2CCN(C(=O)CN3C(=S)NC(C)(C)CC3C)CC2)c1,0,0.279163,13569 -91792,CC1CC(C)(C)NC(=S)N1CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.22802375,17512 -91793,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)c2ccccc2)cc1,0,0.20233332,19788 -91800,COC(=O)c1cn(NC(=O)COc2ccc(Cl)cc2)c(=O)c2ccccc12,0,0.2297358,17367 -91811,O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccccn2)CC1,0,0.24541676,16086 -91815,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1,0,0.21907468,18290 -91831,COc1ccc(C2C(C(=O)NCc3ccco3)c3ccccc3C(=O)N2C)cc1,0,0.29033154,12750 -91833,CCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.23706748,16742 -91837,c1cn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)nc2cn1,0,0.5620421,2806 -91838,O=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1,0,0.3599006,8895 -91846,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1,0,0.35270026,9252 -91847,CC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1,0,0.36759248,8523 -91860,O=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1,0,0.5486413,3034 -91866,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,0,0.18304664,21582 -91875,S=C(Nc1ccc(Cc2ccncc2)cc1)Nc1cccc(Cl)c1,0,0.31079823,11490 -91877,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCCCCC3)cc12,0,0.44763464,5575 -91882,S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2snnc2c1,0,0.31435454,11287 -91884,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C=c2ccccc2=N1,0,0.70533186,889 -91886,O=C(CSc1ncccn1)N/N=C/c1cccc(OC2CSC2)c1,0,0.2659249,14564 -91892,CC1(C)CC(=O)C(C=Nc2cccnc2/N=C/C2=C(O)CC(C)(C)CC2=O)=C(O)C1,0,0.70817745,866 -91912,CCOc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.23484765,16944 -91914,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCCC4)ccc3c2=O)cc1,0,0.3160279,11190 -91916,COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC,0,0.18894628,21032 -91928,O=c1c2cc(NC(=S)NC3CC3)ccc2nc2n1CCCCC2,0,0.24720223,15956 -91936,O=C1CCC(C(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.1159834,27084 -91939,CC1CC(C)(C)NC(=S)N1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2192481,18275 -91946,CC1CC(C)(C)NC(=S)N1CCCC(=O)NCCc1ccc(Cl)cc1,0,0.17013367,22722 -91947,O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.15339255,24255 -91948,O=C(c1ccccn1)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.22865197,17459 -91955,O=C(Cc1cccs1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.21815297,18371 -91958,O=C(NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1,0,0.32484573,10660 -91960,O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1ccccn1,0,0.6097809,2005 -91966,Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCc2ccccc2)n1,0,0.32909617,10415 -91969,CCN(CCCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1)Cc1ccccc1,0,0.26011428,15003 -91984,O=C1CC(c2ccccc2)=Nc2ccccc2N1Cc1ccccc1,0,0.55496323,2932 -91986,CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1,0,0.16427347,23228 -92000,O=C(NCCOCCOCCNC(=O)c1ccccc1)c1ccccc1,0,0.1495957,24588 -92029,COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1,0,0.501735,4058 -92041,COc1ccc(CCNC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1OC,0,0.15447035,24147 -92045,CCN1CCN(CCCNC(=O)C2c3ccccc3C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,0,0.28113577,13447 -92048,CN(Cc1ccccc1)C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.34935415,9391 -92049,CCN1CCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.3824381,7883 -92050,O=c1c2cc(NC(=S)NCc3cccnc3)ccc2nc2n1CCCCC2,0,0.3752183,8189 -92069,O=C(c1cccnc1)N1CCN(c2ccc3ccccc3n2)CC1,0,0.2621048,14850 -92079,COc1ccc(CCNC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1OC,0,0.175233,22273 -92084,COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cccs1,0,0.3817135,7912 -92085,O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br,0,0.21251026,18884 -92088,O=C(NC(c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1,0,0.36348835,8743 -92092,C(#CC12CC3CC(CC(C3)C1)C2)CN1CCOCC1,0,0.27019897,14227 -92096,Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccccn2)cc1C,0,0.3565882,9062 -92100,N=C1SCC(=O)N1Cc1ccccc1,0,0.19169228,20794 -92108,Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O,0,0.25782555,15184 -92112,Cc1c(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.4174053,6504 -92134,CN1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.16260847,23371 -92142,C/C(=N/NC(=O)c1cccnc1)C1=C(O)CC(C)(C)CC1=O,0,0.2193731,18261 -92145,N/C(=N\OC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccncc1,0,0.37639222,8128 -92146,O=C(N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1cccnc1,0,0.70704913,875 -92150,CCOP(=O)(C1=C(O)C(=O)C(C(C)(C)C)=CC1=O)c1ccccc1,0,0.40214568,7073 -92155,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccco1,0,0.120812304,26774 -92156,O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1,0,0.78435063,366 -92176,O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c[nH]c2ccccc12,0,0.29004732,12770 -92181,CCN1/C(=C\C=C2\C(=O)N(c3ccccc3)C(=S)N2C)Sc2ccccc21,0,0.748359,567 -92192,c1ccc2cc(C3N4CCCN34)ccc2c1,0,0.29145885,12664 -92199,COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.19644651,20319 -92207,O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1ccccn1,0,0.48521414,4512 -92236,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12,0,0.19024712,20929 -92249,O=[N+]([O-])/C(C(=C(Cl)Cl)N1CCN(Cc2ccccc2)CC1)=C1\NCCN1Cc1ccc(Cl)nc1,0,0.30646408,11745 -92277,CN(/C=C1/C(=O)CNC1=O)CCO,0,0.18148576,21716 -92282,c1ccc2sc(NN=C3CCCC3)nc2c1,0,0.3608261,8861 -92307,O=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1,0,0.4868115,4475 -92311,C/C(CCc1ccco1)=N\NC(=O)CNc1cccc2ccccc12,0,0.43027246,6071 -92316,O=C(NCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1,0,0.15604766,23991 -92318,O=C(NCCCN1CCOCC1)/C(=C/c1cccnc1)NC(=O)c1ccccc1,0,0.08962276,28479 -92322,COc1ccc(COC(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1,0,0.27407137,13951 -92324,CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O,0,0.11668447,27042 -92326,CN1C(=O)/C(=C/C=C2\SCCN2C)N(C)C1=S,0,0.416769,6533 -92328,CCN1/C(=C\C=C2\C(=O)N(C)C(=S)N2C)Sc2ccccc21,0,0.75443894,540 -92330,O=C(NCCCn1ccnc1)/C(=C/c1ccco1)NC(=O)c1cccs1,0,0.19988535,20024 -92342,CCN(CC)c1nc2c(C)cccn2c(=O)c1C=C1C(=O)NC(=O)NC1=O,0,0.26410994,14684 -92349,Cc1ccc(/C=C2/SC(=O)NC2=S)o1,0,0.7009578,927 -92352,COc1ccc(C2=[N+]([O-])C(C)(C)C(c3ccccc3)=N2)cc1,0,0.59609216,2199 -92355,O=C(CSc1cccc2cccnc12)N/N=C/c1cccnc1,1,0.3954163,7345 -92357,O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)CN1CCOCC1,0,0.1824228,21632 -92358,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/NC1CC1)Sc1ccccc1,0,0.14975002,24571 -92364,CC1COC2N=C(N[N+](=O)[O-])NC2O1,0,0.11245341,27325 -92368,CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1,0,0.8441323,147 -92374,CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.10576156,27709 -92381,O=C(OCCN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.17654927,22162 -92383,Cc1c(N2C(=O)CSC2=S)c(=O)n(-c2ccccc2)n1C,0,0.32118845,10875 -92392,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccncc1,0,0.39883798,7209 -92393,O=C1NC(=O)/C(=C\c2ccsc2)N1,0,0.45563665,5343 -92401,O=C1c2ccccc2C(=O)C1c1ccccn1,0,0.59198076,2269 -92412,O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C\c1ccc[nH]1,0,0.3235608,10740 -92414,O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1,1,0.4205501,6387 -92417,COc1ccc(CCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1OC,0,0.6747213,1189 -92419,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.61068004,1986 -92420,O=c1[nH]c(=O)n(C(c2ccccc2)c2ccccc2)cc1Br,0,0.30921635,11580 -92424,COC(=O)c1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C,0,0.37872767,8037 -92427,CC(C)CCNC(=O)C(C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1,0,0.1951702,20453 -92430,O=C1CCC(=O)N1CC(=O)N(c1ccccc1)c1ccccc1,0,0.21265529,18862 -92432,O=C(c1cccnc1)N1c2ccccc2Sc2ccccc21,0,0.36449072,8674 -92438,O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]1c1ccccc1,0,0.23029873,17312 -92444,O=C(CNC(=O)c1ccccn1)N/N=C/c1ccc2c(c1)OCO2,0,0.23125458,17224 -92454,N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccncc1,1,0.6681854,1248 -92460,COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)c3ccco3)n2)c1,0,0.584231,2394 -92477,O=C(COc1ccccc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1,0,0.111541905,27383 -92479,O=C(NCCN1CCOCC1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,0,0.11414503,27220 -92484,O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1,0,0.30652586,11743 -92485,C/C(=N/OC(=O)C1CC12CCC2)c1ccc(Br)cc1,0,0.188936,21033 -92515,Cc1ccc2c(c1)Cc1nc3ccccc3nc1-2,0,0.6527001,1405 -92517,O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1cccnc1,0,0.10532199,27732 -92521,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1cnc(-c2ccccc2)o1,0,0.5077987,3915 -92526,CC(C)C(C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCO2)N1C(=O)c2ccccc2C1=O,0,0.09838928,28083 -92534,O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1ccccn1,0,0.12894781,26204 -92536,Fc1nc(F)c(F)c(NCCCNc2c(F)c(F)nc(F)c2F)c1F,0,0.4397527,5809 -92538,Cc1nonc1OCCCNc1ccc([N+](=O)[O-])cc1Cl,0,0.32112518,10880 -92541,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C,0,0.14510423,24964 -92555,O=C(Nc1nonc1NC(=O)c1cccs1)c1cccs1,0,0.25717306,15233 -92559,Cc1ccc2[nH]c(C)c(CCNC(=O)NC3CCCCC3)c2c1,0,0.3448184,9593 -92562,O=C(NCCN1CCCOC1=O)C(=O)NCCN1CCCOC1=O,0,0.18388721,21513 -92563,Cc1ccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)cc1,0,0.24000408,16496 -92582,CC1(C)Cc2c(ccc3ccccc23)C2=C(C(=O)N3CCCC3)C(=O)C(=O)N21,0,0.4542453,5396 -92583,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C,0,0.59039307,2290 -92591,COc1nc(N2CCCC2)nc(-n2nnc(C(C)=O)c2C)n1,0,0.26126975,14924 -92592,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1,0,0.084698096,28667 -92598,CN1CCC(C)(O)C2CCCCC21,0,0.2841071,13229 -92601,COc1ccc(CCNC(=O)CO/N=C/c2cc3c(cc2Br)OCO3)cc1OC,0,0.28322935,13305 -92609,CCN(CCNC(=O)C1=C(C)C(=O)OC12CCC(C)CC2)c1ccccc1,0,0.28001532,13521 -92611,CC1=C(C(=O)NC(C)CCc2ccccc2)C2(CCC(C)CC2)OC1=O,0,0.19056912,20893 -92613,Cn1c(=O)cc(OCCCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.17644802,22172 -92614,Cn1c(=O)cc(OCCCC(=O)NCc2cccnc2)c2ccccc21,0,0.2628988,14777 -92617,CCC1CCCCN1CCCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12,0,0.23696455,16756 -92621,CN(CCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)Cc1ccccc1,0,0.26946786,14281 -92642,Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C2=O)cc1,0,0.17800176,22041 -92646,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0,0.22816375,17499 -92664,O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.33529553,10081 -92666,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCC2CCCO2)c1,0,0.1862888,21286 -92667,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.15693836,23907 -92671,CC(=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)CC(c2ccccc2)CC1=O,0,0.8135562,233 -92678,O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCCCC1,0,0.17227896,22521 -92680,Cc1cc(C(=O)Nc2cccc3ccccc23)n(-c2ccccc2)n1,0,0.25180584,15619 -92687,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCOCC3)cc21,0,0.2664463,14523 -92699,Cc1cc(/C=N/NC(=O)c2ccccn2)c(C)n1-c1cccc([N+](=O)[O-])c1,0,0.60675335,2052 -92700,O=C(NCCCN1CCCC1=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O,0,0.15913081,23705 -92706,Cc1ccc(CN(Cc2ccccc2)C(=S)NCC(=O)N2CCC3(CC2)OCCO3)o1,0,0.2509134,15681 -92713,CN(/N=C/c1cccnc1)c1cnc2ccccc2n1,0,0.2339645,17014 -92716,Cc1cc(=O)oc(C)c1C(=O)NC1CCCCCCC1,0,0.23316632,17070 -92717,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccn2)nc2ccccc12,0,0.62865293,1721 -92719,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3=O)C1,0,0.44250396,5727 -92720,O=C(CNC(=S)N(Cc1ccccc1F)C1CCCCC1)NCCCN1CCOCC1,0,0.2125371,18878 -92723,Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c2ccccc21,0,0.16007617,23621 -92731,O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCN1CCOCC1,0,0.23198554,17175 -92734,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccncc1,0,0.5007239,4086 -92735,CN(/N=C/c1ccncc1)c1cnc2ccccc2n1,0,0.3362929,10043 -92748,CC(=O)Nc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1,0,0.75517905,535 -92750,CCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2cccnc2)C1=S,0,0.11001192,27469 -92763,O=C(CNC(=S)N(Cc1ccccc1Cl)C1CCCC1)NCCCN1CCOCC1,0,0.28798255,12935 -92771,Cc1cc(=O)oc(C)c1C(=O)NCCN(C)Cc1ccccc1,0,0.27677125,13764 -92774,O=C(NC1CCCCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.5598186,2834 -92782,COc1cc(CN(C(=S)NCC(=O)N2CCCC2)C2CCCC2)cc(OC)c1OC,0,0.2312203,17229 -92783,O=C(NCCC1=CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.4078806,6863 -92786,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCC1,0,0.18057887,21797 -92789,O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12,0,0.5450848,3106 -92800,O=C(NCCN1CCOCC1)c1ccc(CSCc2cccc(Cl)c2)o1,0,0.13241766,25965 -92808,Cc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1,0,0.20950884,19163 -92810,O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C12OCCCO2,0,0.22969791,17371 -92812,C=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21,0,0.30789125,11660 -92832,COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c1,0,0.20678486,19374 -92838,O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2,0,0.23303595,17079 -92841,Cn1c(NNC(=O)C(c2ccccc2)c2ccccc2)cc(=O)n(C)c1=O,0,0.1184965,26923 -92858,O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1,0,0.39911693,7193 -92864,O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1Cc1ccccc1,0,0.41944298,6423 -92866,C(=N/Nc1nc2ccccc2[nH]1)\c1ccncc1,0,0.6135283,1947 -92867,Fc1cccc(NC(=S)NNc2c3ccccc3nc3ccccc23)c1,0,0.6916831,1014 -92886,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(OC)cc1)OCO3,0,0.24429855,16165 -92899,O=C(N/N=C\c1cccnc1)C1c2ccccc2Oc2ccccc21,0,0.4171267,6515 -92912,O=C(Cn1c(-c2ccccn2)nc2ccccc21)N/N=C/c1ccccn1,0,0.7252785,730 -92916,O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccc(CN2CCOCC2)cc1,0,0.59232986,2257 -92918,C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1,0,0.4334413,5989 -92925,COCCNC(=O)c1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)cc1,0,0.12169701,26712 -92926,CN(Cc1ccccc1)C(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1,0,0.18787412,21132 -92930,CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.07580607,28956 -92932,C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccs1,0,0.39347458,7413 -92935,Cc1nnc(N/N=C/c2ccco2)n1N,0,0.49414346,4263 -92937,O=C(NC1CCCCCC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1,0,0.6878523,1055 -92938,COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5ccccc5nc34)CC2)cc1,0,0.40778258,6867 -92961,O=C(CNC(=O)c1ccncc1)N/N=C/c1ccccn1,0,0.21492979,18649 -92974,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccccc2)no1,0,0.06018052,29312 -92975,CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.071526475,29062 -92983,CC(NC(=O)CCn1c(=S)[nH]c2ccsc2c1=O)c1ccccc1,0,0.08903631,28507 -92985,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1,0,0.18628561,21288 -92989,O=C(c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1)N1CCOCC1,0,0.15362363,24236 -92991,CCOC(=O)N1CCC(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])c2)CC1,0,0.17875332,21986 -92992,COc1ccc(N2CCN(CCCNC(=O)C3CCC(CNc4nc(=S)[nH]c5ccccc45)CC3)CC2)cc1,0,0.320477,10930 -92995,CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.08264413,28736 -92996,CCOC(=O)N1CCN(C(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)CC1,0,0.07580607,28957 -92997,C/C(=N\Nc1c([N+](=O)[O-])c(C)nn1C)c1ccc(F)cc1F,0,0.47146225,4896 -92998,COc1cccc(N/C(SC)=C(/C#N)C(=O)NCc2cccs2)c1,0,0.33135727,10304 -93000,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3,0,0.15525906,24068 -93006,O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1,0,0.14862849,24670 -93014,CCN1CCN(C(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)CC1,0,0.583136,2421 -93023,O=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1,0,0.15674989,23930 -93027,CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1C1CCCCC1,0,0.12774259,26279 -93041,O=C(NC1CC1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1,0,0.2084267,19252 -93045,O=C(COc1cccc(Br)c1)N/N=C/C(=O)c1ccccc1,0,0.32517257,10637 -93062,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.41110447,6742 -93063,CC(CCc1ccco1)NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.2642572,14675 -93066,COCCN1Cc2cccc(C(=O)NCC3CCN(CC(C)C)C3)c2C1=O,0,0.18411483,21491 -93073,COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O,0,0.5249389,3530 -93080,COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)cc1OC,0,0.113220915,27265 -93081,O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1,0,0.33257365,10229 -93082,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCc1cccnc1,0,0.123572335,26596 -93085,Cc1ccc2nc(Cl)c3nnnn3c2c1,1,0.39773604,7258 -93088,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.451676,5468 -93094,O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)n(O)c1=NC1CCN(Cc2ccccc2)CC1,1,0.45510262,5363 -93126,CCOc1cc2[nH]c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC,0,0.2520897,15589 -93129,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1COc1ccc(F)cc1F,0,0.5572455,2888 -93140,c1cc(CNCC2CCCO2)ccn1,0,0.18817696,21100 -93149,O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCC1,0,0.16456912,23198 -93151,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NCC1CCCO1,0,0.21010587,19112 -93153,CC1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.11392149,27234 -93155,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.17620765,22194 -93162,CCN1CCC2(CC1)NC(=O)c1ccccc1O2,0,0.44641882,5607 -93168,CN(CCCNC(=O)Cn1cccc1C(=O)c1ccccc1)C1CCCCC1,0,0.15970278,23653 -93171,CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1,0,0.3802972,7968 -93173,O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCC1CCCO1,0,0.2394525,16541 -93177,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.31176454,11440 -93179,CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O,0,0.13503322,25762 -93180,Cc1cccc(CN2CCC(CNC(=O)CSc3cc(=O)n(C)c4cc(Cl)ccc34)CC2)c1,0,0.29045427,12744 -93184,CCOC(=O)CNC(=S)N(CCCN1CCCC1)Cc1cccs1,0,0.33404082,10144 -93187,COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1,0,0.3442669,9613 -93191,CC(=O)Nc1ccccc1C(=O)C(=O)NCCc1ccccc1,0,0.19287336,20686 -93202,O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1C1CCCCC1,0,0.116828695,27032 -93207,CC1CCN(c2c(NCc3ccc(C(=O)N(C)C4CCCCC4)cc3)c(=O)c2=O)CC1,0,0.25183684,15614 -93215,Cc1c(NC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C,0,0.19057338,20892 -93216,COc1cc2c(C(=O)N3CCOCC3)c(CSc3ccccc3)n(C)c2cc1Br,0,0.24877201,15838 -93223,CCOC(=O)CNC(=S)N(CCCN1CCCCCC1)Cc1cccs1,0,0.33404082,10145 -93228,Clc1nc(NCCN2CCOCC2)nc(NCc2ccccc2)n1,0,0.18563609,21348 -93231,O=C(NCCN1CCOCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1,0,0.31399578,11305 -93238,Cc1ccc(CS(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1,0,0.13990346,25392 -93240,O=C(NC1CC1)c1cc2c(s1)CS(=O)(=O)C2,0,0.24972412,15763 -93248,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCCC1,0,0.1252021,26461 -93249,CCC1Sc2ccccc2N(CC(=O)NC2CCCCC2)C1=O,0,0.17601827,22212 -93251,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccccc2)c(OC)c1,0,0.2568743,15257 -93252,O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1,0,0.1933058,20641 -93258,O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1C1CCCC1,0,0.116828695,27033 -93278,CCCN1CCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1,0,0.1310755,26059 -93283,CCOCCCN1CC(C(=O)NCc2ccc3c(c2)OCO3)CC1=O,0,0.1176035,26976 -93286,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCCc2ccccc21,0,0.68979967,1034 -93287,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCCc2ccccc21,0,0.67247903,1208 -93288,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,0,0.15389434,24204 -93290,COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC,0,0.30282673,11966 -93299,O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2ccccc2)CC1,0,0.17891008,21962 -93301,O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NC1CCN(Cc2ccccc2)CC1,0,0.26088855,14955 -93303,O=C(c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,0,0.185297,21383 -93310,COC(CNC(=O)C1CCN(C(=O)c2cc3oc(C)cc3n2Cc2c(F)cccc2Cl)CC1)OC,0,0.17943537,21912 -93312,CCCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1,0,0.40830842,6843 -93317,CCOC(=O)CNC(=S)N(CCCN1CCCCC1)Cc1cccs1,0,0.33404082,10146 -93320,O=C(/C=C/c1ccco1)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.65182155,1419 -93326,C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1,1,0.38921928,7607 -93335,c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3,0,0.7098511,851 -93338,Cc1cccc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)n1,0,0.40157902,7095 -93339,CCOC(=O)C1CCN(C(=O)CSc2c3c(nc4ccccc24)CCC3)CC1,0,0.17122538,22631 -93347,O=C(c1ccccc1)c1cccn1CC(=O)N1CCc2ccccc2C1,0,0.36527088,8633 -93348,O=C(CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1,0,0.1819071,21679 -93355,O=C(NCC(c1cccnc1)N1CCOCC1)NC1CCCCC1,0,0.16893807,22818 -93369,O=C(CCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1,0,0.19146056,20827 -93381,CCN(CC)CCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc3ccccc32)c1=O,0,0.19124472,20839 -93383,O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1,0,0.35538042,9121 -93385,Cc1ccc(CCNC(=O)C23C[C@H]4C[C@@H](C2)CC(n2nnc(C)n2)(C4)C3)cc1,0,0.24417841,16183 -93396,O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1Cc1cccs1,0,0.15552136,24039 -93407,CCOc1ccc(NC(=S)NCCN2CCN(Cc3ccccc3)CC2)cc1,0,0.30355594,11927 -93416,COc1cc2[nH]c(=S)nc(NCc3cccs3)c2cc1OC,0,0.46206415,5159 -93420,COc1ccc(OCCCn2cccc2/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1,0,0.40900275,6820 -93429,COc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)oc3C)C2)cc1,0,0.37533215,8183 -93445,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCC2)o1,0,0.075520895,28970 -93448,Cc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)o1,0,0.19816382,20182 -93463,O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1cccs1,0,0.052301385,29421 -93465,CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1,0,0.34170067,9752 -93467,CCN1CCN(CCCNC(=O)CCc2nc(-c3ccc(OC)cc3)no2)CC1,0,0.09994561,28002 -93473,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4oc(C)cc4n3Cc3c(F)cccc3Cl)CC2)CC1,0,0.31147498,11456 -93474,O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21,0,0.3880942,7657 -93475,CC(=O)c1c(C)[nH]c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1C,0,0.45432118,5394 -93476,CCCOc1ccc(CNC(=O)Cn2ncc3ccccc32)cc1,0,0.2159129,18564 -93479,S=C(NCC(c1cccnc1)N1CCOCC1)NC1CCCCC1,0,0.2917739,12638 -93480,COc1ccc(-n2nc([N+](=O)[O-])c(=NCc3ccco3)n2O)cc1,0,0.44671357,5602 -93493,COCCN1Cc2cccc(C(=O)NC(C)CCc3ccco3)c2C1=O,0,0.22275648,17950 -93494,COCCN1Cc2cccc(C(=O)NCCCN3CCCC3=O)c2C1=O,0,0.17906158,21951 -93497,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCCCC2)o1,0,0.069898754,29105 -93516,O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccn1,0,0.30910653,11588 -93520,Cn1cc(CC(=O)NCCN2CCOCC2)c2ccccc21,1,0.12691265,26344 -93524,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1,0,0.24834673,15869 -93538,Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.49324164,4289 -93550,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc2CO)CC1,0,0.21927795,18269 -93562,O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCCCC1,0,0.1445939,25011 -93593,S=C1NC2(CCCC2)Nc2ccccc21,0,0.30094254,12093 -93602,O=C(Nc1nnc(-c2cccs2)s1)C1CC1,0,0.20152396,19874 -93610,O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3ccncc3[nH]2)cc1,0,0.19882238,20119 -93633,Cc1ccc(N2C(=O)C3C4C=CC(CNC(=S)N5CCN(c6ccccn6)CC5)(O4)C3C2=O)cc1,0,0.30623507,11759 -93634,COC(=O)c1sccc1NC(=S)N(C)C1CCCCC1,0,0.31456596,11275 -93638,O=C(NCc1cccs1)c1cccn2c(=O)c3sccc3nc12,0,0.4406774,5782 -93639,COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC3CCCC3)c2=O)CCCC4)c(OC)c1,0,0.27414525,13940 -93642,C=CCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O,0,0.2555744,15348 -93645,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1cccnc1Cl,0,0.27101716,14167 -93650,Cc1cc(C)c2nc(N3CCC(C(=O)NCc4ccccn4)CC3)sc2c1,0,0.43243948,6011 -93652,CCOc1ccc2nc(N3CCCC(C(=O)NCC4CCCO4)C3)sc2c1,0,0.26344657,14737 -93653,O=C(c1ccc(CSc2nc3ccncc3[nH]2)cc1)N1CCCCCC1,0,0.13169062,26016 -93663,Cc1cc(C(=O)N2CCC(C)CC2)on1,0,0.2106449,19058 -93667,O=C(NC1CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.46267444,5143 -93672,O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cccnc1Cl,0,0.15847564,23760 -93675,CCN(CC)c1ccc(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c(C)c1,0,0.43322918,5995 -93676,CC1CCN(c2c(NCC3CCC(C(=O)NC4CCCCCC4)CC3)c(=O)c2=O)CC1,0,0.18034533,21825 -93682,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCCC5)cc4)c(=S)[nH]c3c2c1,0,0.30599612,11775 -93683,CCN1/C(=C2\C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21,0,0.395199,7352 -93686,O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCC2CCCO2)c1=O)NCc1ccco1,0,0.14597608,24896 -93705,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(C(=O)OCC)CC1,0,0.30748013,11687 -93711,Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1,0,0.13980447,25409 -93726,O=c1c2ccccc2nc2ccc(NCc3cccs3)nn12,0,0.37786433,8076 -93733,Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12,0,0.47023332,4923 -93737,O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccco1,0,0.3233634,10761 -93752,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C2CCCCC2)CC1,0,0.27070692,14189 -93753,CC1CCCN(c2ccc3nc4ccccc4c(=O)n3n2)C1,0,0.2471479,15962 -93754,CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1,0,0.29477006,12454 -93756,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1,0,0.33421925,10134 -93768,Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1,0,0.3719857,8317 -93769,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1,0,0.35081595,9334 -93797,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCN(C)CC1,0,0.061837908,29274 -93805,O=P(COCCOCCOCCOCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,0,0.16531123,23145 -93814,COc1ccccc1CNC(=O)C1CCN(C(=O)NC2CCCCC2)CC1,0,0.112187244,27345 -93824,O=C(CSc1ccsc1[N+](=O)[O-])NC1CCCC1,0,0.2505634,15701 -93827,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(C4CCCCC4)CC3)c(=O)c2=O)CC1,0,0.18163182,21699 -93829,c1ccc(Cn2nnc3c(NCC4CCCO4)nc(C4CC4)nc32)cc1,0,0.14685795,24821 -93831,COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1,0,0.2672035,14468 -93840,O=C(Nc1cccnc1Cl)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.7128321,829 -93843,O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCC1CCCO1,0,0.15805514,23792 -93845,CC(C)CC1=NN2C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C2S1,0,0.32217053,10825 -93854,CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccn4)CC3)ccc21,0,0.14202723,25208 -93862,COc1cc2c(=O)n(CCCC(=O)NCC3CCCO3)c(=O)n(CC(=O)c3ccc(F)cc3)c2cc1OC,0,0.14166635,25232 -93869,O=C(CCSCCc1ccccn1)Nc1ccc(Cc2ccncc2)cc1,0,0.080368005,28813 -93878,O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCCC1,0,0.19029433,20924 -93906,O=C(CCSCc1ccccc1Cl)NC1CCCCC1,0,0.17662366,22155 -93918,CC1CCCC(NC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)C1C,0,0.23759201,16710 -93923,O=C(c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F)N1CCCCC1,0,0.14416668,25040 -93929,CCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1,0,0.24253644,16306 -93935,O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCOCC1,0,0.2004172,19964 -93938,CC1C2CC(C/C2=N/NC(=O)c2cccs2)C1(C)C,0,0.37431845,8227 -93967,N#C/C(=C\c1ccco1)C(=O)Nn1cnnc1,0,0.35936856,8937 -93971,CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C,0,0.08868559,28521 -93975,COc1ccc(NCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1,0,0.20504248,19539 -93979,Cc1ccc(NC(=O)CC(NCC2CCCO2)C(=O)O)cc1C,0,0.09510304,28243 -93987,O=c1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2[nH]1)CCCCC4,0,0.6335881,1651 -93990,COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2,0,0.67681366,1172 -93991,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1cccc3ccccc13)C2=O,0,0.46586058,5039 -93993,CC(C)CCNC(=O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.12749986,26295 -94011,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCC1=CCCCC1,0,0.080344595,28814 -94024,CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCCC2=O)cc1,0,0.17401858,22373 -94032,Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)N3CCOCC3)S2)cc1,0,0.19315843,20653 -94041,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,0,0.5946507,2223 -94042,O=C(c1ccccc1)c1ccc(N=Nc2c(O)[nH]c(=O)[nH]c2=O)cc1,0,0.58285517,2428 -94049,O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccccc1,1,0.46362638,5104 -94055,CCOC(=O)N1CCN(c2c(N3CCN(C(=O)OCC)CC3)c(=O)c2=O)CC1,0,0.117628686,26974 -94056,NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(SCC(=O)N3CCCC3)nc3ccsc3c2=O)cc1,0,0.11262757,27313 -94069,O=C(O)CC(NC(=O)Nc1ccccc1)c1ccc(OC2CCCC2)cc1,0,0.15455134,24135 -94071,O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1,0,0.12100883,26758 -94090,CC1CCC(NC(=O)C(Cc2ccccc2)n2cccc2)CC1,0,0.1491858,24623 -94110,Cc1nnc(NN2CCOCC2)[nH]c1=O,0,0.117173195,27005 -94115,O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)N1CCCC1,0,0.12221111,26683 -94117,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C2CCCCC2)CC1,0,0.053226978,29407 -94120,O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1,0,0.20257248,19765 -94124,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccncc1,0,0.4055825,6942 -94125,C/C(Cc1ccccc1)=N/NC(=O)CCCC(=O)N/N=C(/C)Cc1ccccc1,0,0.26811904,14385 -94138,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1,0,0.11991705,26826 -94141,O=C1c2ccccc2NC2(CCCC2)N1NS(=O)(=O)c1ccccc1,0,0.17529067,22269 -94152,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCCCCC5)cc4)c(=S)[nH]c3c2c1,0,0.30599612,11776 -94162,Cc1ccc(OCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1,0,0.14584155,24902 -94164,O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2,0,0.3087378,11605 -94169,CC(C)N(CCNC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)Cc1ccco1,0,0.5421679,3166 -94175,CCOC(=O)N1CCN(c2c(NCCN3CCN(c4ccccc4F)CC3)c(=O)c2=O)CC1,0,0.1839303,21511 -94183,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3cccnc3)ccc21,0,0.13590051,25686 -94190,Cc1c(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(=O)n(-c2ccccc2)n1C,0,0.2897823,12784 -94194,CCOc1ccc2nc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)sc2c1,0,0.19297214,20676 -94196,Cc1cc(C)c2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2c1,0,0.42243758,6324 -94199,CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1,0,0.10756278,27606 -94202,CCCN(CCC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.13893236,25473 -94208,O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(C2CCCCC2)CC1,0,0.14884655,24651 -94210,Cc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(N)=O)c2=O)c1,0,0.16125825,23504 -94224,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccccn1,0,0.12429267,26545 -94230,CCSc1nc(C)c(CCOc2cccc(C)c2)c(=O)[nH]1,0,0.21964811,18232 -94231,O=C(O)CC(NC(=O)C1CCCCC1)c1ccc(OC2CCCC2)cc1,0,0.09561676,28225 -94232,O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1,0,0.26724154,14462 -94244,COc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1,0,0.73357767,671 -94245,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1,0,0.45389855,5402 -94252,C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O,1,0.81816363,217 -94278,O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)NCCCN1CCCCCC1,1,0.1849149,21416 -94286,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccco1,0,0.22488412,17771 -94292,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,0,0.15318592,24271 -94295,O=C(O)c1ccc(N=NN2CCCC2)cc1,0,0.15439261,24154 -94298,O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCOCC1,0,0.36545688,8626 -94304,O=C(CCCNS(=O)(=O)c1cccs1)NCCc1ccccc1,0,0.17506532,22291 -94305,O=C(CCNS(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1,0,0.25567237,15339 -94312,CCOc1ccc(-n2c(C)nc(O)c2N=Nc2ccccc2)cc1,0,0.35711485,9041 -94315,O=C(c1ccccc1NS(=O)(=O)c1cccc2cccnc12)N1CCOCC1,0,0.1653252,23142 -94318,O=C(NCC1CCCO1)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)N3CCCC3)nc2c1,0,0.116457745,27052 -94319,NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(SCC(=O)c4ccccc4)nc3c2)CC1,0,0.25845924,15126 -94325,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3cccs3)ccc21,0,0.13016315,26120 -94342,CCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)CC1,0,0.2722201,14089 -94350,Cc1[nH]n(S(=O)(=O)Cc2ccccc2)c(=O)c1N=Nc1ccccc1Cl,0,0.40840828,6839 -94353,Cc1ccc(-c2nn(CC(=O)NCc3ccccn3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.25617504,15312 -94358,Nc1cc(N)nc(SCC(=O)NNC(=O)Cc2ccccc2)n1,0,0.17337331,22431 -94361,O=C(O)C1CC=CCC1C(=O)N1CC=C(c2ccccc2)CC1,0,0.20672373,19382 -94372,NNC(=O)c1nc[nH]c1C(=O)Nc1ccccn1,0,0.26742646,14446 -94387,O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1,0,0.18799908,21122 -94393,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.26242125,14824 -94400,O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccccc2)CC1,0,0.7622778,479 -94401,CCCCN(CCCNC(=O)Cn1ncc2ccsc2c1=O)Cc1ccccc1,0,0.11837129,26932 -94405,O=C(NCCCN1CCCCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.45754805,5286 -94419,O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCCC1=O,0,0.16204116,23430 -94421,CC1c2nc3ccccc3n2C(CC(=O)NCCCN2CCOCC2)C(=O)N1Cc1ccccc1,0,0.28058985,13480 -94422,CC1c2nc3ccccc3n2C(CC(=O)NC2CC2)C(=O)N1Cc1ccccc1,0,0.23361497,17036 -94434,CCC(Cc1ccccc1)NC(=O)Cn1ncc2ccsc2c1=O,0,0.27933282,13558 -94453,Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1,0,0.3511815,9314 -94454,O=C(NC1CCCCCC1)C(Cc1ccccc1)n1cccc1,0,0.1453087,24950 -94465,Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.23143736,17210 -94469,COc1cc2ncc(C(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)c2cc1OC,0,0.54022384,3206 -94482,Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NC3CCCC3)n2n1,0,0.27186653,14109 -94483,c1ccc(N2CCCCC2)c(Nc2nc3ccccc3n3cnnc23)c1,0,0.27134892,14139 -94487,O=C(NCCCCCCOC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1,0,0.33394003,10151 -94491,O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3,0,0.4522624,5456 -94495,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1C,0,0.2839743,13238 -94501,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCC2(CC1)OCCO2,0,0.20035215,19969 -94510,COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1,0,0.35449558,9181 -94516,Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1,0,0.46540123,5054 -94517,CN1C2=CC=CC=CC2=[N+](C)C12C=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-],0,0.6721307,1212 -94520,O=C(NCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.2440533,16186 -94521,O=C(C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1)N1CCc2ccccc21,0,0.29246497,12590 -94522,O=C(NCCC1=CCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1,0,0.12134614,26738 -94545,CCOc1ccc2c(c1)C(N(CCN1CCOCC1)C(=S)Nc1ccccc1OC)CC(C)(C)O2,0,0.21019062,19108 -94554,O=C(c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F)N1CCC2(CC1)OCCO2,0,0.17075364,22667 -94573,O=C(CCN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12,1,0.15288346,24284 -94587,COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3cccc4ccccc34)CC2)cc1,0,0.33733478,9965 -94590,Cc1sc2c(c1C)CN(CCN1CCOCC1)CN2C(=O)c1ccccc1,0,0.25268617,15535 -94605,O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)N1CCCCC1,0,0.12221111,26684 -94609,COc1ccc(CN2CCN(C(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c(OC)c1OC,0,0.4970365,4168 -94610,CC(CCc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1,0,0.30779228,11665 -94611,NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1,0,0.26622453,14542 -94622,COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C(=O)O)cc2)c1,0,0.13267457,25948 -94629,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1,0,0.06610941,29181 -94647,Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1,0,0.23744068,16718 -94649,COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.24779476,15905 -94652,c1cncc(CSc2ccc(-c3cccs3)nn2)c1,0,0.11770481,26967 -94655,O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)C1CC1,0,0.14765802,24750 -94661,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1,0,0.11651935,27047 -94662,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccn1,0,0.10994378,27474 -94666,O=C1c2ccccc2NC(c2cccs2)N1NS(=O)(=O)c1ccccc1,0,0.28522617,13144 -94682,CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,0,0.122012906,26698 -94684,CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCOCC3)cc21,0,0.20733324,19328 -94690,O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCC1,0,0.25150216,15640 -94703,CCN(CCNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1)c1ccccc1,0,0.14401574,25048 -94705,CSCCC1COC(c2cccs2)=N1,0,0.26102543,14943 -94708,COC(=O)c1sccc1NC(=O)CSCCc1ccncc1,0,0.0658033,29189 -94711,Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1,0,0.29471073,12456 -94712,Cc1nc2c(C(=O)N3CCC4(CC3)OCCO4)cnn2c(C)c1Cc1cccc(Cl)c1,0,0.5791127,2500 -94721,O=C(O)C(Cc1ccccc1)N=Cc1c(O)c2ccccc2oc1=O,0,0.55658275,2903 -94728,Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O,0,0.25245216,15558 -94729,Oc1ccc2ccccc2c1C=Nc1ccc(Cl)cn1,0,0.7257701,727 -94735,COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)c(OC)c2)cc1,0,0.35487977,9147 -94739,O=C(NCc1ccncc1)C(=O)NCc1ccncc1,0,0.15050133,24506 -94746,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)NCc1ccc(F)cc1,0,0.24113601,16405 -94749,CC(NC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1)c1ccccc1,0,0.18410864,21492 -94751,O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2cccnc2)c1O,0,0.4253261,6220 -94760,O=C(c1ccc(SCc2cccc(Br)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.36853713,8479 -94763,S=C1SCN(Cc2cccnc2)CN1Cc1ccccc1,0,0.24944611,15793 -94765,Cn1ncc2c(NNC(=O)C3CCCCC3)ncnc21,0,0.11934743,26869 -94772,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccnc2)c1C,0,0.2747032,13898 -94774,O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCCCCC1,0,0.14954099,24589 -94776,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCC2)c1C,0,0.19015732,20938 -94792,Cn1cc(CC(=O)NCCCN2CCOCC2)c2ccccc21,0,0.16292746,23344 -94802,O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1ccco1,0,0.08023,28822 -94815,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.10838556,27559 -94818,O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccco1,0,0.07139426,29065 -94820,O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)o1)c1ccco1,0,0.07783759,28902 -94826,Cn1cc(CC(=O)NC2CCCCC2)c2ccccc21,0,0.18596248,21318 -94829,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1,0,0.18921937,21008 -94830,C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1OC,0,0.20310652,19712 -94837,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NCc3ccc4c(c3)OCO4)cc12,0,0.6797902,1133 -94838,CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2ccccn2)c1C,0,0.28560215,13117 -94844,Cc1ccc(CNC(=O)c2ccc(-n3cccc3)cc2)cc1,0,0.23271896,17114 -94849,O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCCc2ccccc21,0,0.208637,19234 -94854,O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.15932636,23688 -94855,O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.124876976,26489 -94857,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCCCC3C)cc12,1,0.45941845,5242 -94859,O=C(Nc1ccc(Cl)cn1)c1ccc2c(Cl)c3c(nc2c1)CCC3,0,0.7437022,599 -94860,O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.11837121,26933 -94861,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(Cc4ccccc4)CC3)cc12,0,0.6058131,2058 -94862,O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.6100198,2004 -94863,O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)Nc1cccnc1Cl,0,0.23294072,17094 -94864,CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Cc1ccccc1,0,0.14703819,24803 -94866,N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12,0,0.20374407,19648 -94872,Fc1ccc(Cn2cccc2C2=NC(c3ccccc3)CO2)cc1,0,0.4003374,7147 -94873,O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCc1cccnc1,0,0.5778597,2521 -94883,CCOC(=O)N1CCC(n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)CC1,0,0.1272768,26312 -94892,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12)NCC1CCCO1,0,0.12978165,26145 -94895,COc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1,0,0.37689915,8104 -94897,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccc(C)n2)c1C,0,0.26726332,14461 -94898,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccnc2)c1C,0,0.15118732,24438 -94911,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCc4ccccc4C3)c12,0,0.5710032,2654 -94912,Cc1c(C(=O)N2CCCCC2C)sc2ncnc(N3CCc4ccccc4C3)c12,0,0.5665507,2728 -94920,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCOCC1,0,0.04759185,29460 -94928,S=C(NC1CCCCC1)N1CCn2cccc2C1c1cccnc1,0,0.16871354,22840 -94932,S=C(NC1CCCCC1)N1CCn2cccc2C1c1ccncc1,0,0.16104679,23529 -94940,O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1,0,0.38044754,7960 -94941,O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.54101133,3193 -94943,O=C(N/N=C/c1ccncc1)C12CC3CC(CC(C3)C1)C2,0,0.28511152,13153 -94944,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)cc2)cc1,0,0.34492576,9587 -94954,CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1,0,0.14651261,24848 -94960,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.14739563,24768 -94961,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)NC2CC2)cc1,0,0.18259642,21619 -94965,CCCSC1=NN2CCCC(=O)N=C2S1,0,0.34894627,9407 -94970,O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)N1CCCC1,0,0.18915577,21015 -94972,O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCC1CCCO1,0,0.08640907,28595 -94975,O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCCc2ccccc21,0,0.11808618,26947 -94995,CCc1nnc(NC(=O)CSc2ccc(-c3cccs3)nn2)s1,0,0.16756816,22946 -94997,CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)C1,0,0.122071005,26696 -94998,O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.15522923,24069 -95003,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1,0,0.16953318,22767 -95006,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)C1C,0,0.29425782,12495 -95007,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCN3CCOCC3)ccc2N2CCOCC2)cc1,0,0.43593004,5917 -95008,CCC1CCCCN1CCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.44393894,5688 -95010,CCN1CCCC1CNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1,0,0.46150428,5180 -95011,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)CC1,0,0.12364477,26593 -95015,O=C(NCCc1nnc2ccc(NCC3CCCO3)nn12)c1ccccc1,0,0.111268304,27396 -95018,O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)NCC1CCCO1,0,0.0883909,28530 -95021,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCC1CCCO1,0,0.10702638,27634 -95031,CC(CCc1ccccc1)NC(=O)CNC(=S)N(Cc1cccs1)C1CCCC1,0,0.18211888,21661 -95034,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCCN1CCOCC1,0,0.16783537,22915 -95045,Cc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1,0,0.6411676,1548 -95050,COc1ccc(CNC(=S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1,0,0.6647568,1284 -95051,O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)N1CCOCC1,0,0.0867117,28589 -95052,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCOCC1,0,0.120893314,26765 -95055,CC(C)N(C(=O)Cn1cc(SCC(=O)N2CCCC2)c2ccccc21)C(C)C,0,0.09844833,28082 -95057,Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.5779751,2513 -95059,CCN1CCN(C(=O)c2sc3ncnc(N4CCc5ccccc5C4)c3c2C)CC1,0,0.5174375,3696 -95061,c1ccc(CSc2ccc(-c3cccs3)nn2)nc1,0,0.16789438,22911 -95065,NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1,0,0.1571248,23893 -95073,Cc1ccc(CSc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1,0,0.2755149,13850 -95080,CCOC(=O)N1CCN(C(=O)CNC(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.070702404,29089 -95091,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C3CC3c3ccccc3)C2SC1,0,0.080612645,28800 -95094,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)C2SC1,0,0.074116334,29005 -95102,CCC1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)(C(F)(F)F)C1,0,0.3908526,7523 -95105,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2CO)CC1,0,0.15963542,23659 -95106,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2CO)CC1,0,0.14395066,25059 -95111,CC1CCCC(NC(=O)c2cccc(N3CCCC3=O)c2)C1C,0,0.17555413,22254 -95114,Cc1ccccc1Nc1cc(C(=O)NCC2CCCO2)c2ccccc2n1,0,0.373915,8240 -95117,O=C(NCCC1=CCCCC1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.23654829,16793 -95118,CCOC(=O)N1CCC(NC(=O)c2ccc(CO)c(C(=O)NC3CCN(C(=O)OCC)CC3)c2)CC1,0,0.09281343,28347 -95121,COc1ccc2cc3cc(C(=O)NCc4cccnc4)oc3nc2c1,0,0.52650094,3492 -95140,O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc(CN2CCOCC2)cc1,0,0.3292147,10407 -95141,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O,0,0.07784726,28901 -95154,Cc1cccc(C)c1-n1cccc1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O,0,0.478387,4707 -95162,COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1,0,0.45840296,5271 -95171,COc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1,0,0.11885803,26898 -95179,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0,0.25186583,15613 -95182,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.11552105,27118 -95184,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCCCCC1,0,0.16592677,23084 -95190,CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.19258669,20708 -95191,CCOC(=O)N1CCC(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.16306314,23326 -95197,CCN(CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1)c1ccccc1,0,0.117702894,26968 -95198,O=C1CCc2cc(S(=O)(=O)NCCCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1,0,0.16257483,23376 -95213,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N(CCc1ccccc1)Cc1ccccc1,0,0.16704145,23002 -95214,O=C(NC1CCN(Cc2ccccc2)CC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.15617022,23979 -95218,Clc1ccc(N2CCNCC2)nn1,0,0.3032177,11945 -95220,CN(CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C)Cc1ccccc1,0,0.4919955,4331 -95221,Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1,0,0.71924603,778 -95222,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCN1CCN(c2ccccc2F)CC1,0,0.21627916,18526 -95223,COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1=O,0,0.28905344,12856 -95228,Cc1ccc(S(=O)(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1,0,0.3645397,8670 -95240,COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)CC2)cc1,0,0.16562854,23112 -95250,COc1cc2[nH]c(=S)nc(NC3CCCCCC3)c2cc1OC,0,0.35100415,9324 -95259,COc1cc2[nH]c(=S)nc(NCc3ccccn3)c2cc1OC,0,0.41422918,6613 -95269,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.22611895,17667 -95273,CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)CC1,0,0.10122253,27943 -95274,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC3)ccc21,0,0.16774613,22923 -95283,O=C(NCCCN1CCCCCC1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.10747001,27613 -95293,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.14355853,25089 -95295,O=C(c1ccccc1)N(Nc1ccccc1)c1ccccc1,0,0.362863,8784 -95309,COc1nc(NCC2CCCO2)nc(N2CC3CC(C2)c2cccc(=O)n2C3)n1,0,0.14290488,25148 -95310,CC1(C)CC(NC(=O)c2ccccc2C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,0,0.2194986,18246 -95321,O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)N3CCN(c4ccccn4)CC3)ccc2N1,0,0.24418612,16181 -95332,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nccs1,0,0.21839136,18351 -95333,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCCCCC1,0,0.14270295,25162 -95334,O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCCCC1,0,0.13946608,25436 -95335,O=C(NCc1ccccn1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.16656993,23035 -95336,O=C1CCc2cc(S(=O)(=O)NC(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3)ccc2N1,0,0.2246897,17785 -95340,Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12,1,0.74642366,584 -95351,CC1CC(C)CN(CCCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)C1,0,0.09034148,28456 -95352,c1ccc(CN2CCOCCOCCOCCOCCOCCOCC2)cc1,0,0.26579633,14571 -95356,CC(C)OC(=O)c1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(=O)OC(C)C)n3)n2)n1,0,0.38092297,7938 -95357,O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccn2)CC1,0,0.19629486,20336 -95382,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccco1,0,0.19393496,20574 -95389,CC1CCCC(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)C1C,0,0.11092353,27422 -95397,O=C(Nc1ccncc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.19726351,20244 -95400,O=C(Nc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.19910754,20092 -95401,O=C(NCCN1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12,0,0.102869295,27867 -95423,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCOCC1,0,0.21990356,18206 -95424,CC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)C1,0,0.07012861,29097 -95427,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0,0.12074933,26778 -95429,Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC(O)C4)c(F)c32)c(=O)n(-c2ccccc2)n1C,0,0.06951593,29111 -95434,O=C(NCc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1,0,0.1764983,22170 -95456,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1,0,0.2200317,18196 -95460,O=C1CS/C(=N/N=C2CCCC2)N1,0,0.2745188,13913 -95471,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.08620467,28603 -95483,Cc1cccnc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.10856952,27545 -95502,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1,0,0.09702448,28152 -95504,CC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1cccs1,0,0.19269262,20702 -95507,COc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1,0,0.0996468,28022 -95509,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCCC4)ccc13)CCCC2,0,0.10084122,27963 -95511,COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC,0,0.08210361,28756 -95512,CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21,0,0.15804663,23794 -95514,CSC1=NC2(C)CCCCC2C12C=CC(=O)C=C2,0,0.36422798,8691 -95530,Cc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1,0,0.26659817,14514 -95538,O=S(=O)(Cc1ccccc1)N1CCCc2ccccc21,0,0.23895356,16584 -95556,Cc1ccc(Cn2c(O)c(N=NC(=S)Nc3ccccc3F)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1,0,0.599043,2156 -95580,Cc1occc1C(=O)NNC(=O)C1CC1,0,0.11284485,27295 -95587,COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,0,0.19953616,20050 -95605,COc1ccc(/C=C/C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1OC,0,0.12727557,26313 -95615,Cn1cc(S(=O)(=O)NCC2CCCO2)c(=O)n(C)c1=O,0,0.08713954,28567 -95616,Cc1ccc(C(=O)NC(=O)CSc2ncccc2C(=O)O)cc1,0,0.088702396,28519 -95617,CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)C4CCCCC4)c(=O)c3c2)CC1,0,0.14134344,25259 -95631,Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.075745836,28959 -95649,COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccncc2)CC1,0,0.18735228,21189 -95652,CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCOCC3)cc21,0,0.4983764,4141 -95655,CC(C)N1C(=O)CCC1C(=O)NCc1ccco1,0,0.15718244,23888 -95657,Cc1nnc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)s1,0,0.21543317,18607 -95670,O=C1c2ccncc2C(=O)N1CNc1ccc(Cl)cc1,0,0.48307538,4568 -95722,Nc1nc(/C=C/c2cccnc2)nc(-c2ccccc2O)n1,0,0.29019505,12761 -95726,COc1cc(/C=C\C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.5740191,2588 -95763,O=C(Cc1cccs1)NCCc1csc(-c2ccccc2)n1,0,0.22121693,18107 -95766,CC(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O,0,0.14310788,25125 -95767,CC(Sc1nc2c([nH]c3ccccc32)c(=O)n1C)c1ccccc1,0,0.5584394,2861 -95776,Nc1nc(SCC(=O)NC2CCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.09786424,28116 -95777,Cc1ccn2cc(CCNC(=O)COc3ccccc3)nc2c1,0,0.18849197,21074 -95814,NS(=O)(=O)c1ccc(CNC(=O)c2scc3c2CCCC3)cc1,0,0.2042103,19613 -95825,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1cccs1,0,0.075745836,28960 -95842,O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1,0,0.15623383,23972 -95847,Cn1c(NC(=O)Cc2cccc3ccccc23)cc(=O)n(C)c1=O,0,0.099180646,28046 -95854,O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2c(c1)OCCO2,0,0.62651235,1745 -95884,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc43)c21,0,0.45347032,5411 -95885,CCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1,0,0.10956169,27501 -95896,CCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21,1,0.86998177,95 -95904,Cn1cc(SCC(=O)NCc2ccc(F)cc2)c2ccccc21,0,0.10339531,27833 -95923,O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1=COCCO1,0,0.6126669,1958 -95946,Cn1c(NNC(=O)c2cccc3ccccc23)cc(=O)n(C)c1=O,0,0.31666294,11152 -95978,O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1nccs1,0,0.20144306,19882 -95982,Cc1ccn2cc(CCNC(=O)CC3CCCCC3)nc2c1,0,0.16100082,23532 -95996,COc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1,0,0.6852884,1090 -95999,O=C(CCSc1ccccc1)Nc1nnc(-c2cccs2)o1,0,0.295673,12395 -96013,O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.43284205,6000 -96019,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.22170758,18059 -96020,CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,0,0.12749371,26296 -96021,CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccncc3)nn2)CC1,0,0.1075589,27607 -96026,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1OC,0,0.0854467,28636 -96035,O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccs1,0,0.33843717,9911 -96041,O=C(C(=O)N1CCCc2ccccc21)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.15756074,23842 -96052,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1,0,0.049692884,29438 -96053,COc1ccccc1CNC(=O)CSc1ccc(-c2ccncc2)nn1,0,0.06538867,29201 -96054,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12,0,0.22170758,18060 -96057,COc1ccc(N2CC(NC(=O)N3CCc4ccccc43)CC2=O)cc1OC,0,0.38087195,7944 -96069,O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCC1,0,0.1541283,24179 -96076,O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc3nncn3n2)c1,0,0.23664452,16784 -96085,CCN1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)cc3)C2)CC1,0,0.06579549,29190 -96086,CC1Cc2ccccc2N1C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.34071362,9811 -96092,Cc1nnc2ccc(-c3ccc(NC(=O)Cc4cccs4)cc3)nn12,0,0.21701123,18468 -96100,CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(CC)C3=O)CC1,0,0.15616915,23981 -96103,O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1,0,0.24235785,16319 -96104,CN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O,0,0.16225158,23402 -96112,O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc2c(c1)OCO2,0,0.08094022,28790 -96113,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCC1,0,0.061317854,29289 -96115,O=C(CSc1ccc(-c2ccco2)nn1)N1CCCC1,0,0.061317854,29290 -96121,Cc1nnc2ccc(-c3cccc(NC(=O)c4ccc(Cl)nc4)c3)nn12,0,0.24517643,16102 -96126,O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCC1,0,0.040287636,29508 -96132,CCSc1nnc(NC(=O)NC2CCCCC2)s1,0,0.24489574,16130 -96135,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.1431533,25124 -96136,O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.12160495,26719 -96143,O=C(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,0,0.46995765,4931 -96151,CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.21304777,18830 -96153,c1ccc(CSc2ccc(-c3ccccn3)nn2)nc1,0,0.20310764,19710 -96154,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,0,0.08382791,28698 -96155,c1ccc(-c2ccc(SCc3cccnc3)nn2)nc1,0,0.18827347,21090 -96156,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCC1,0,0.049692884,29439 -96159,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCN(c2ccccc2)CC1,0,0.084813036,28660 -96175,O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.22170758,18061 -96181,O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,0,0.21611267,18540 -96184,C1CNC(C23CC4CC(CC(C4)C2)C3)=N1,0,0.21436495,18700 -96187,O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCCC1,0,0.09915973,28048 -96189,O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1,0,0.09915973,28049 -96191,O=C(NCCCn1ccnc1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,0,0.14125238,25265 -96192,COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC,0,0.045937266,29474 -96196,Cc1cc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)no1,0,0.13769937,25565 -96197,CSc1nnc(C)c(=O)n1COC(=O)/C=C/c1ccc2c(c1)OCO2,0,0.33504164,10099 -96206,C=CCn1c(SCCN2CCCC2)nc2c([nH]c3ccccc32)c1=O,0,0.4001971,7156 -96209,O=C(CSc1ccc(-c2cccs2)nn1)c1cccs1,0,0.092101,28379 -96218,COc1ccc(-n2c(SCc3cccnc3)nc3c(c2=O)SCC3)cc1OC,0,0.15644982,23955 -96219,O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F,0,0.22116598,18114 -96225,O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCCCC1,0,0.040287636,29509 -96230,O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCCC1,0,0.1541283,24180 -96234,O=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O,0,0.16510119,23166 -96236,O=C(NCc1cccnc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.14658277,24841 -96246,CC1Cc2ccccc2N1S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.19804016,20190 -96258,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCC1,0,0.089547455,28481 -96259,c1ccc(CSc2ccc(-c3cccnc3)nn2)nc1,0,0.10099182,27955 -96284,CSC1=NCCN1C(=O)Cc1cccc2ccccc12,0,0.23516327,16912 -96285,O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccco1,0,0.07916441,28859 -96287,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)c1cccs1,0,0.15122516,24432 -96288,O=C(CSc1nnc2ccc(-c3ccncc3)nn12)N1CCCCC1,0,0.09211537,28378 -96289,c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1,0,0.14166592,25233 -96299,COc1ccc(OC)c2sc(N3CCc4ccccc4C3)nc12,0,0.7708238,431 -96308,O=C(C1CCCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1,0,0.277318,13717 -96324,c1cncc(CSc2nnc3ccc(-c4cccs4)nn23)c1,0,0.13775642,25562 -96327,CC(C)CCNC(=O)C1(c2cccs2)CCOCC1,0,0.25676838,15260 -96328,O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4cccnc4)n3n2)c1,0,0.18876548,21047 -96329,O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4ccccn4)n3n2)c1,0,0.22160886,18072 -96334,O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1,0,0.13369842,25863 -96355,CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2,0,0.41033894,6757 -96358,O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)C1CC1,0,0.42436647,6251 -96364,Cc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)c(C)c1,0,0.26863322,14342 -96372,O=C(NCc1cccnc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.1331793,25908 -96379,O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1,0,0.10604881,27692 -96381,Cc1ccccc1-c1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.32657206,10565 -96396,c1ccc(CSc2nnc3ccc(-c4ccco4)nn23)nc1,0,0.18170807,21694 -96397,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCC1CCCO1,0,0.09477373,28262 -96398,COc1ccc(C(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1,0,0.19380917,20586 -96400,O=C(CSc1nnc2ccc(-c3ccccn3)nn12)N1CCCC1,0,0.08098321,28788 -96401,CSc1nnc2ccc(-c3ccccn3)nn12,0,0.19730759,20240 -96402,c1ccc(CSc2nnc3ccc(-c4cccs4)nn23)nc1,0,0.14084044,25305 -96443,O=C(NCC1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCCCC1,0,0.076348335,28941 -96444,COc1ccc(CCNC(=O)c2ccc(CSc3ccccc3)o2)cc1,0,0.23994729,16504 -96449,Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3,0,0.42256975,6317 -96463,Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1,0,0.49123764,4347 -96468,O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.5056355,3970 -96469,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1,0,0.12227168,26679 -96471,O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0,0.60238713,2105 -96477,O=C(NC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1,0,0.2089066,19210 -96489,O=C(Nc1nnc(-c2ccco2)o1)c1cccc(N2C(=O)CCC2=O)c1,0,0.38377848,7829 -96493,O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)o1,0,0.34151044,9766 -96500,O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1,0,0.27363586,13982 -96510,Cn1/c(=N\NC(=O)C2CCCCC2)sc2ccccc21,0,0.33582258,10060 -96522,Cc1nc2cc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)ccc2s1,0,0.16543123,23130 -96532,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1ccncc1,0,0.2501537,15730 -96533,O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1,0,0.08277357,28733 -96551,O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCCC1,0,0.07426964,29002 -96562,CCOC(=O)c1sc(=NC(=O)/C=C/c2cccs2)n(C)c1C,0,0.44051465,5787 -96563,CCOC(=O)c1sc(=NC(=O)CCSc2ccccc2)n(C)c1C,0,0.226282,17658 -96566,O=C(/C=C/c1ccccc1)Nc1nc(-c2ccncc2)cs1,0,0.6657579,1273 -96574,c1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1,0,0.47622424,4760 -96578,Cc1sc(NC(=O)c2ccco2)c(C(c2ccc(F)cc2)N2CCN(C)CC2)c1C,0,0.44222823,5736 -96580,c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)nc1,0,0.13188545,26002 -96582,c1cncc(CSc2nnc3ccc(-c4ccncc4)nn23)c1,0,0.15146519,24414 -96607,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2c(c1)OCO2,0,0.57919604,2497 -96609,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2c(c1)OCO2,0,0.5408959,3195 -96610,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(Br)o1,0,0.27675852,13765 -96612,O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2ccccc2n1,0,0.60869384,2027 -96615,S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1,0,0.12701346,26336 -96622,COc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=NCc2ccccc2)cc1,0,0.36547324,8625 -96630,S=C(NCCc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.15298489,24280 -96631,CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)CS(=O)(=O)C2,0,0.23616736,16826 -96635,O=C1c2ccccc2-c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c21,0,0.59276074,2252 -96645,O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,0,0.23286574,17100 -96660,O=C(NCCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.15413435,24178 -96707,O=C(NC1(C(F)(F)F)OCCO1)c1ccc(F)cc1,0,0.2274935,17559 -96708,O=P(c1ccccc1)(c1ccccc1)c1nc(-c2ccccc2)oc1NCc1ccccc1,0,0.5221614,3587 -96710,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)CC1,0,0.12998451,26130 -96720,CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)CC2c2ccc(OC)cc2)C(=O)C1=O,0,0.39795205,7249 -96730,Cc1nnc(SC/C=C/c2ccccc2)n(N)c1=O,0,0.43773583,5854 -96734,Cc1nnc(SCC(=O)N2CCCCCC2)n(N)c1=O,0,0.09690118,28158 -96737,Cc1cccn2c(=O)c(C=O)c(Sc3ncccn3)nc12,0,0.50674474,3942 -96740,c1cncc(CSc2nnc3ccc(-c4ccco4)nn23)c1,0,0.16570804,23106 -96741,O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.11691497,27023 -96750,CCOC(=O)c1sc(=NC(=O)/C=C/c2ccccc2)n(C)c1C,0,0.49245104,4316 -96755,CC(=O)N1c2ccccc2N2C(c3c(C)c(C)cc(C)c3C)=NON12,0,0.5552035,2927 -96758,CCC(=O)Nc1nc2ccc3sc(C)nc3c2s1,0,0.6876574,1057 -96772,CCN1CCc2c(OCc3ccc(C(=O)OC)o3)cccc2C1=O,0,0.25985345,15023 -96774,CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.08227821,28751 -96775,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(-c4ccccc4)cc3)CC21,0,0.8279751,189 -96785,Cn1c(SCc2cccnc2)nc2c(c1=O)SCC2,0,0.09368251,28307 -96802,Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.31232893,11403 -96803,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCC3)cnc21,0,0.14701737,24807 -96808,Cc1cc(N=NC(=O)c2ccccc2)ccc1O,0,0.6329963,1663 -96820,CC(=O)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1,0,0.106414236,27670 -96822,O=C(CN1C(=O)CCC1=O)Nc1ccc(Cc2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)cc1,0,0.1946254,20514 -96834,CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,0,0.28817704,12921 -96835,O=C(Nc1nnc(-c2ccco2)o1)C1CC1,0,0.25561193,15344 -96844,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2,0,0.23158538,17199 -96858,O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1,0,0.14936474,24606 -96869,O=C(Nc1ccc2sccc2c1)c1cccc(N2C(=O)CCC2=O)c1,0,0.30694488,11716 -96872,CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3cccc4ccccc34)CC2)cc1,0,0.3363739,10034 -96874,O=C(Nc1nc2ccccc2s1)N1CCOCC1,0,0.14439705,25021 -96881,CCCCc1nc(SCCN2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.15536615,24060 -96884,CSC1=NCCN1C(=O)c1ccc2ccccc2c1,0,0.36226317,8815 -96902,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCN1CCOCC1,0,0.30774957,11670 -96903,COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.20485762,19556 -96905,COc1ccc(CCNC(=O)C2Cc3ccccc3C(=O)O2)cc1,0,0.28432167,13212 -96906,CCOC(=O)c1sc(=NC(=O)C2CC2)n(C)c1C,0,0.18111233,21748 -96927,CSC1=NCCN1C(=O)C1CCCC1,0,0.2612452,14927 -96941,O=C(NC(=O)N1CCCc2ccccc21)c1ccccc1,0,0.26019,14999 -96949,Cn1c(=O)c2c(SCCN3CCOCC3)nc(C3CCCC3)nc2n(C)c1=O,0,0.14431201,25030 -96955,Cc1nnc(SCC(=O)N2CCCC2)n(N)c1=O,0,0.09690118,28159 -96956,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)CC1,0,0.14129864,25262 -96958,O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NCc1ccco1,0,0.11587921,27093 -96961,O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCCC1,0,0.098758325,28067 -96962,CCOC(=O)c1sc(=NC(=O)CCS(=O)(=O)c2ccccc2)n(C)c1C,0,0.3219537,10838 -96984,CSC1=NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.29816672,12266 -96991,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccco3)CC1)n2CCCSc1ncccn1,0,0.085627876,28624 -96993,Cc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.40360194,7025 -97000,S=C(NCc1ccccc1)N1CCn2cccc2C1c1cccnc1,0,0.13603573,25674 -97009,Cc1cc(N2CCOCC2)nc(SCC(=O)OCc2ccccc2)n1,0,0.25244707,15559 -97011,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCCCC1,0,0.1614747,23481 -97015,Cc1cc2ccccc2n1CCNC(=O)c1ccc(Br)o1,0,0.2578382,15180 -97022,Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(=O)n(C)c1=O,0,0.082560025,28739 -97028,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.2872249,12993 -97032,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1,0,0.270436,14207 -97036,O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.23884334,16597 -97037,O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0,0.19435191,20536 -97055,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1,0,0.2794178,13553 -97061,Cc1cc(OC(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c(=O)[nH]1,0,0.5648931,2756 -97069,Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)sc3nc12,0,0.47670406,4744 -97073,Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CC2)c1C(N)=O,0,0.31926912,11007 -97079,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2,0,0.30491543,11840 -97096,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nnnn1-c1ccccc1,0,0.1441661,25041 -97103,Cc1ccn2cc(CCNC(=O)C3CC=CCC3C(=O)O)nc2c1,0,0.09701372,28153 -97107,Cc1[nH]c2ccccc2c1SCc1ccccc1,0,0.43565318,5925 -97109,Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(C3CC3)nc2n(C)c1=O,0,0.08223507,28752 -97112,CC(NC(=O)C1CC1)C(c1cccs1)N1CCOCC1,0,0.10826287,27569 -97116,CC(NC(=S)NC1CCCCC1)C(c1cccs1)N1CCOCC1,0,0.16131628,23494 -97118,O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccccc2)cs1,0,0.048017617,29457 -97142,O=C(NCCSc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2,0,0.2027809,19745 -97154,CCN1CCN(C(c2cccs2)C(C)NC(=O)Oc2ccccc2)CC1,0,0.120171845,26809 -97157,Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2n1C,0,0.45935124,5243 -97161,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCC1CCCO1,1,0.2336113,17037 -97162,CCOC(=O)C1ON2CCCCC2C1(O)C(F)(F)F,0,0.21940166,18258 -97163,CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1,0,0.28816858,12922 -97165,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1,0,0.27224526,14085 -97168,O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCC1)NCc1ccc2c(c1)OCO2,0,0.12632209,26383 -97183,c1ccc(SCc2nc(-c3ccncc3)n[nH]2)nc1,0,0.15512483,24077 -97184,FC(F)(F)c1cnc(Sc2ncn[nH]2)c(Cl)c1,0,0.18596534,21316 -97187,O=S(=O)(c1ccccc1)C1CON(Cc2ccccc2)C1c1ccccc1,0,0.33832696,9920 -97199,COc1ccc(C(=O)N2CCOC23CCN(c2ncccn2)CC3)cc1,0,0.20920025,19191 -97203,N#CC(c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,0,0.23654316,16795 -97210,CN(C)/C=C1\C(=O)NN=C1c1ccccc1,0,0.3693668,8435 -97234,Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCN(c3ccccc3F)CC2)n1,0,0.40498772,6970 -97255,O=C(N/C=C/c1ccco1)NCc1ccccc1,0,0.63138425,1686 -97263,O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C1CC1,0,0.3105937,11504 -97264,Cc1c(-c2ncn[nH]2)sc(C#N)c1-c1ccccc1,0,0.5400418,3213 -97270,Cc1nc(Cl)cc(CS(=O)(=O)c2ccc(Cl)cc2)n1,0,0.3747013,8207 -97273,CC1=CS(=O)(=O)CC1SC(=S)N(C)C1CCS(=O)(=O)C1,0,0.3977827,7256 -97283,CCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F,0,0.152622,24312 -97284,NC1=NC(=O)/C(=C\c2cccnc2)S1,0,0.40489393,6978 -97295,NC(=O)c1nnsc1Sc1c(C(N)=O)nnn1-c1cccc(N)c1,0,0.42342517,6287 -97296,CC1C(=O)NN=C1C(=O)N/N=C/c1ccco1,0,0.5400349,3214 -97302,O=C1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0,0.3149312,11250 -97310,COc1cc2c(cc1OC)C(=S)NC1(CCCC1)C2,0,0.3633504,8755 -97314,COc1ccc(CCNC(=O)CSc2cccc3cccnc23)cc1OC,0,0.3226954,10796 -97315,C(=C/c1ccccc1)\CSc1ccccn1,0,0.37143782,8340 -97316,O=S(=O)(c1ccccc1)C(/C=N\O)/C=C/c1ccccc1,0,0.5721331,2636 -97337,CN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1,0,0.14683285,24826 -97345,O=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCC1,0,0.30914676,11587 -97356,O=C1Nc2ccccc2S/C1=C/NCc1ccccc1Cl,0,0.668367,1245 -97361,O=C(Nc1ccncc1)c1cccn(Cc2ccccc2)c1=O,0,0.3131496,11352 -97370,CN1OCC(S(=O)(=O)c2ccccc2)C1c1ccccc1,0,0.33383167,10158 -97379,O=C(c1nnsc1S(=O)c1ccc(Cl)cc1)N1CCOCC1,0,0.10624626,27679 -97383,CSc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1,0,0.45493498,5370 -97393,Nc1nnc(CCCCCc2nnc(N)s2)s1,1,0.3245997,10677 -97407,CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1,1,0.22870304,17453 -97437,CSc1nc(N2CCOCC2)cc(N2CCOCC2)n1,0,0.24836034,15868 -97474,COC(=O)c1c(C)[nH]c(O)c1C=Nc1ccc(Oc2ccccc2)cc1,0,0.6573022,1354 -97483,CCOC(=O)C1=NOC(CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C1,0,0.39104274,7513 -97490,CN1/C(=C\C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21,0,0.6221093,1818 -97504,COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccccc2)c1C,0,0.24502422,16121 -97517,Nc1ccc2nc(CCCCCCCCc3nc4ccc(N)cc4[nH]3)[nH]c2c1,0,0.8090804,251 -97530,Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1,0,0.84175354,155 -97560,CC1(C)CN(c2ccc(N3CC(C)(C)C3=O)cc2)C1=O,0,0.2439972,16191 -97562,CC1(C)CN(c2ccc(-c3ccnc4ncnn34)cc2)C1=O,0,0.3195394,10979 -97587,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cc(-c2ccc(Br)cc2)[nH]n1,0,0.6795202,1138 -97595,O=C(CCS(=O)(=O)c1ccccc1)NCCS(=O)(=O)c1ccccc1,0,0.17949434,21907 -97596,O=C(CSc1ccc(F)cc1)NCCSc1ccccc1,0,0.15774226,23826 -97605,CN(C)/C=C1\C(=O)ON=C1c1ccccc1,0,0.36987174,8408 -97611,CSc1nnc2c(n1)OC1(Nc3ccccc3-2)C(=O)Nc2ccccc21,0,0.5159795,3730 -97614,CS(=O)Cc1cc(Oc2ccccc2)nc(-c2ccncc2)n1,0,0.18707354,21215 -97632,CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCNCC2)N1C,0,0.5241077,3552 -97639,NNc1nc2cccnc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.16847745,22858 -97645,COc1nc(-c2cnccn2)sc1C,0,0.2367187,16777 -97650,N/C(=N\NC(=O)c1sccc1OCc1ccc(Cl)cc1Cl)c1ccccn1,0,0.627259,1737 -97656,[O-][n+]1ccccc1SC/C=C/c1ccccc1,0,0.55633086,2907 -97676,O=C(N/N=C/c1cccs1)c1ccc2ncccc2c1,0,0.6840681,1099 -97680,Cn1nc(C(F)(F)F)c(CN2CC(C)(C)C2=O)c1N1CCOCC1,0,0.15507181,24085 -97696,c1ccc2c(c1)ncn2-c1ccc(-c2ccnc3ncnn23)cc1,0,0.52856,3451 -97704,O=S(=O)(Nc1cccc2[nH]ncc12)c1cccs1,0,0.33808383,9933 -97720,O=C(NC(=S)Nc1cccc2cnccc12)c1ccccc1,0,0.40311956,7041 -97748,CN1CCN(c2ncc(CN3C(=O)c4ccccc4C3=O)s2)CC1,0,0.18277635,21607 -97751,c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1,0,0.48371562,4550 -97752,C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1,0,0.7469582,577 -97755,O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl,1,0.48639098,4485 -97767,O=C(CS(=O)Cc1ccccc1Cl)Nc1ccccc1Cl,0,0.33232346,10248 -97786,Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1,0,0.25872558,15103 -97801,O=C1OC(/C(=C\NCc2ccccc2)[N+](=O)[O-])c2ccccc21,0,0.5319004,3367 -97807,Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1,0,0.5319535,3364 -97811,Cc1cc(C)nc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1,0,0.654008,1392 -97821,COc1ccc(N2C(=O)CSC(c3ccccc3)C2=O)cc1,0,0.37549925,8177 -97835,Cc1cc(/C=N/NC(=O)c2ccsc2)c(C)n1-c1cnccn1,0,0.56543976,2748 -97841,O=C1CSC2c3ccccc3C(=O)N2Cc2ccccc21,0,0.49690288,4175 -97844,O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1N1CCCC1,0,0.36873862,8468 -97845,O=C1CSC2c3ccccc3C(=O)N2Cc2sccc21,0,0.462766,5138 -97867,CO/N=C(\Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1,0,0.69459325,986 -97868,C/C(=N/OC(=O)C1CC1)c1cc(-c2ccc(Cl)cc2)no1,0,0.16242029,23389 -97874,CCOC(=O)C1=NOC(COc2ccccc2C=O)C1,0,0.37121698,8345 -97882,CCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1,0,0.18488319,21418 -97897,CCN(CC)c1ccc(N=Nc2ncn[nH]2)cc1,0,0.45280927,5432 -97912,O=C1c2ccccc2C(O)N1Cc1cccs1,0,0.2863914,13066 -97913,COc1ccccc1CN1C(=O)C(=O)N(Cc2cccc(C)c2)C1=O,0,0.29789954,12274 -97925,O=C(C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1)N1CCOCC1,0,0.11028702,27455 -97944,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCOCC1,0,0.25695217,15250 -97957,CCCCCN1C(=O)Cn2c(nc3ccccc3c2=O)C1C,0,0.18326005,21565 -97965,Cc1nc2c(C#N)cnn2c2c1CCN2CC1CCCO1,0,0.3100973,11530 -97975,Cc1cc(=O)[nH]c(CN2CCC(c3ccccc3)CC2)n1,0,0.3112434,11463 -97985,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cccs1,0,0.1463276,24862 -97987,CN(C(=O)COc1cc(C(F)(F)F)nn1C)c1ccccc1,0,0.15001406,24550 -97990,O=C(Cn1cncn1)NCCC(c1ccccc1)c1ccccc1,0,0.13408774,25841 -97998,c1ccc(CO/N=C(\c2ccc(C3CC3)nc2)C2CC2)cc1,0,0.29217,12611 -98002,c1coc(-c2ccnc(-c3ccncc3)n2)c1,0,0.2921093,12625 -98022,COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1,0,0.25669923,15265 -98023,Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1cnccn1,0,0.59298784,2247 -98038,Nc1nccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1,0,0.6932693,996 -98039,O=C(NNC(=O)C1CC(c2cccs2)=NO1)NC1CCCCC1,0,0.21159177,18961 -98040,O=C(c1ccc([N+](=O)[O-])cc1)N1C=CC(C(F)(F)F)=NCC1,0,0.26442093,14659 -98060,Cc1noc(C)c1CS(=O)(=O)Cc1ccc(Cl)cc1,0,0.1959086,20380 -98061,CC1(C(=O)NCC2CCCO2)Oc2cccnc2NC1=O,0,0.15811253,23786 -98068,Cc1ccc(NC(=O)n2ccc(-c3ccc(-n4ccnc4)cc3)n2)cc1,0,0.21422979,18714 -98082,O=C1CCCc2nc3c(cc21)C(O)Oc1ccccc1-3,0,0.7142789,814 -98087,CSc1nc(N2CCN(c3ccccc3Cl)CC2)c2ccccc2n1,0,0.6562838,1364 -98098,Cc1coc(=N)n1CC(=O)c1ccc(Cl)cc1,0,0.30404124,11906 -98099,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2ccccn2)n[nH]c1=S,0,0.6531269,1403 -98101,FC(F)(F)c1cnc(-c2cnc(-c3ccncc3)nc2)c(Cl)c1,0,0.32231793,10816 -98114,O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1c1ncccc1[N+](=O)[O-],0,0.24668789,15996 -98115,O=c1cc(CN2CCCCC2)nc(C2CC2)[nH]1,0,0.124735914,26498 -98117,Cc1ccc(S(=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1,0,0.32554874,10614 -98118,O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1,0,0.50890535,3890 -98131,CSc1nc(Cc2ccccc2)cc(=O)[nH]1,0,0.20105685,19907 -98135,FC(F)(F)c1cnc(-c2cnc(-c3ccccn3)nc2)c(Cl)c1,0,0.5216787,3599 -98141,c1cnn(-c2cncc(-n3cccn3)n2)c1,0,0.21118551,19004 -98142,O=C(NNC(=O)c1oc2ccccc2c1-n1cccc1)c1ccco1,0,0.18922849,21005 -98156,COc1ccc2cc(C)c3nnc(SCc4cccnc4)n3c2c1,0,0.35887492,8960 -98185,CN1CCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1,0,0.14826414,24701 -98194,CC1(C)CN(c2ccc(C(=O)c3ccccc3)cc2)C1=O,0,0.37161615,8333 -98195,O=c1[nH]c2cccnc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O,0,0.19512741,20460 -98199,O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1,0,0.18967193,20971 -98207,O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncccn1,0,0.21182138,18946 -98221,CC(/C=N/NC(=O)c1sc(N)nc1C)=C\c1ccccc1,0,0.53763974,3264 -98225,N#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2,0,0.492733,4308 -98234,COc1cccc2cc(-c3ccnc(N)n3)oc12,0,0.6463142,1484 -98238,O=C(Nc1nccs1)C(c1ccccc1)N1CCCCC1,0,0.20791647,19288 -98240,O=C(NC(=S)Nc1ccc2ncccc2c1)c1ccccc1,0,0.3585509,8977 -98241,Cc1ccc(C(=O)Nc2cccnc2N2CCN(C)CC2)cc1,0,0.28340003,13291 -98245,CSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1,0,0.39272535,7444 -98248,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccccc2)CC1,0,0.41222474,6703 -98266,FC(F)(F)c1cnc(C(c2ccccc2)c2ncn[nH]2)c(Cl)c1,0,0.27879035,13596 -98276,O=C(Nc1ccc(Cl)cc1)N1CCOC12CCCCC2,0,0.20492724,19549 -98284,Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n[nH]c1=S,0,0.50603974,3960 -98295,O=C1/C(=C/c2cccnc2)CCc2c1[nH]c1ccccc21,1,0.72105014,762 -98299,COc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC,0,0.4526996,5437 -98304,Cc1ccc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1,0,0.32414156,10698 -98310,FC(F)(F)c1cnc(-c2cnc(-c3cccnc3)nc2)c(Cl)c1,0,0.48809832,4455 -98314,COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1,0,0.70179343,916 -98317,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccs1,0,0.55783767,2877 -98324,O=c1c(N2CCOCC2)coc2ccccc12,0,0.26623118,14540 -98340,CCC1C(=O)N=C(SCC(=O)Nc2ccc(Br)cn2)NC1=O,0,0.17272119,22483 -98344,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1,0,0.35579368,9102 -98346,N#Cc1cnn2c3c(cnc12)C(=O)N1CCc2ccccc2C1C3,0,0.625949,1750 -98350,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1,0,0.169401,22778 -98353,CCOC(=O)c1cnc2c(c(C)nn2CC)c1NC1CC1,0,0.25633374,15300 -98356,Cc1ccc(CNC(=O)Cc2noc3ccccc23)cc1,0,0.3352171,10086 -98381,O=C(CCN1C(=O)c2ccccc2C1=O)CN1CCOCC1,0,0.12393034,26577 -98383,CC1(C(=O)NCCCN2CCOCC2)Oc2cccnc2NC1=O,0,0.17160869,22591 -98401,O=c1c(-c2n[nH]c(=S)o2)cccn1Cc1ccccc1,0,0.36696362,8556 -98409,S=c1nc(-c2sccc2OCc2ccc(Cl)cc2Cl)[nH][nH]1,0,0.65215266,1410 -98410,COc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1,0,0.45996293,5224 -98461,Nc1nc(N2CCOCC2)n[nH]1,0,0.22194307,18033 -98466,CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1,0,0.38724387,7693 -98469,O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cnccn1,0,0.12570147,26431 -98475,Cc1noc(C)c1CSCc1ccc(Cl)cc1,0,0.2031976,19700 -98489,FC(F)(F)c1cc(Cl)c2nnc(-c3cccnc3)n2c1,0,0.38562027,7744 -98503,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1,0,0.27856052,13614 -98512,O=C(NCCN1CCOCC1)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1,0,0.22119756,18109 -98518,O=C(NCc1cccnc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.28193894,13399 -98524,O=C(NCc1ccccn1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1,0,0.23710415,16739 -98525,O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)C1CC1,0,0.2736542,13981 -98528,COC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12,0,0.25138485,15649 -98535,CC(=O)OC1CSC2c3ccccc3C(=O)N2Cc2sccc21,0,0.32117692,10876 -98541,CN1C(=O)S/C(=C\c2ccc(-n3cncn3)cc2)C1=O,0,0.53037083,3406 -98547,O=c1c2ccccc2nnn1CCN1CCOCC1,0,0.14618738,24876 -98550,O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-],1,0.2980638,12269 -98591,Cc1ccc(NC(=O)CN2CCCC2)c2c1CC(C)(C)O2,0,0.15014964,24534 -98597,O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c1cccnc1,0,0.5525966,2971 -98601,O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1,0,0.46424067,5089 -98612,O=C(Oc1ccccc1-c1csnn1)c1cccs1,0,0.30582356,11791 -98613,O=C1CCC2S/C(=C/Nc3ccc(C(F)(F)F)cc3)C(=O)N12,0,0.4660706,5034 -98621,Nc1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1,0,0.32365403,10730 -98626,Cc1ccc(NC(=O)CN2CCCCC2)c2c1CC(C)(C)O2,0,0.15014964,24535 -98627,Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1,0,0.37614587,8139 -98628,O=Cc1cn(CC(=O)N2CCc3ccccc32)c2ccccc12,0,0.43934134,5819 -98629,O=C(NCCNCc1cccs1)c1ccccc1F,0,0.30354294,11928 -98631,CN(C(=O)COc1ccccc1)c1nc(-c2ccc(F)cc2)cs1,0,0.2709092,14173 -98648,O=c1cc(N2CCCC2)c(-c2ccccc2)n[nH]1,0,0.31496492,11247 -98656,Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC3)sc21,0,0.16357675,23283 -98662,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1,0,0.22867726,17456 -98682,Cc1oncc1C(=O)NC1CCCCC1,0,0.17635545,22183 -98683,NC1=NC(=O)C(CC(=O)Nc2ccc3c(c2)OCO3)S1,0,0.19829822,20170 -98684,COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1cc2ccccc2o1,0,0.5289611,3441 -98686,COC(=O)Cc1c(O)ccn(C2CC2)c1=O,0,0.32699594,10544 -98689,Cc1nnc(-c2cnn(C)c2N)n1CCCN1CCOCC1,0,0.22998336,17348 -98692,CCNC(=O)NNC(=O)C1CC(c2cccs2)=NO1,0,0.20196289,19826 -98693,CC(C)CC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N,0,0.19680797,20291 -98698,O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCCCC1,0,0.23252662,17135 -98702,COC(=O)CC(NC(=O)C1CC1)c1ccc2c(c1)OCO2,0,0.09488193,28256 -98716,O=C(c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,0,0.38852027,7640 -98717,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1,0,0.3101955,11525 -98726,COC(=O)c1cc2n(n1)CCCNC2=O,0,0.08077393,28796 -98732,Cc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC3CCCCC3)c3ccncc3)n2)o1,0,0.078067355,28892 -98747,O=C(CN1CCC(O)(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2,0,0.18446083,21454 -98757,COC(=O)C1CCN(Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1,0,0.25665873,15268 -98759,Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1,0,0.08947774,28485 -98760,CC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1,0,0.264271,14673 -98778,O=C(O)[C@H]1NC[C@H]2C[C@H]21,0,0.33341017,10182 -98784,O=C(Nc1cccc2ccccc12)OCc1cncs1,0,0.29228258,12602 -98788,O=S(=O)(Cc1ccc(Cl)cc1)c1ncc(CO)n1Cc1ccccc1,0,0.5125643,3812 -98800,COc1cc(OC)cc(-c2nnc(N(C)C(=O)c3ccncc3)s2)c1,0,0.30303693,11957 -98809,CCC(C)C(=O)Nn1c(C2CC2)nc2cc(OC)c(OC)cc2c1=O,0,0.24374157,16213 -98813,Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2,0,0.41684976,6527 -98815,O=C1c2ccccc2C(=O)N1Cc1cnc(N2CCN(c3ccccc3)CC2)s1,1,0.27235508,14075 -98817,Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1,0,0.22082505,18133 -98818,c1ccc(-c2nccc(-c3ccco3)n2)nc1,0,0.5433553,3148 -98826,O=C(Nc1nccs1)C(c1ccccc1)N1CCCC1,0,0.22006884,18194 -98839,Cc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1,0,0.47678083,4743 -98844,COc1ccc(N2C(=O)C(CN3CCN(C)CC3)C2c2ccccc2)cc1,0,0.30483395,11844 -98853,c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1,0,0.43048885,6061 -98869,O=C(Nc1ccc(N2C(=O)C3CCCCC3C2=O)cc1Cl)c1cccs1,0,0.18128659,21732 -98896,O=C(CN1CCS(=O)(=O)CC1)NNC(=O)C1CCCCC1,0,0.101615,27921 -98900,O=C(Nc1ccccc1)Nc1ccc2ncoc2c1,0,0.3793082,8012 -98904,O=c1c2cccnc2nc2n1CCCCC2,0,0.20630896,19418 -98918,O=C(NC(=S)Nc1cnc2ccccc2c1)c1ccccc1,0,0.31839758,11061 -98921,O=c1c(Cc2ccc(Cl)cc2)c(O)ccn1Cc1cccs1,0,0.38502705,7774 -98926,O=C(Nc1ccc(Cl)cc1)N1CCOC12CCC1(CC2)OCCO1,0,0.21696791,18471 -98928,O=S(=O)(c1ccc(Br)cc1)N1CCOC12CCCCC2,0,0.27683327,13757 -98939,CC(C)(C)OC(=O)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1,0,0.22739974,17566 -98964,O=C(O/N=C1\CCS(=O)(=O)c2sccc21)C1CC1,0,0.23865242,16616 -98968,O=Cc1cnc(N2CCCCC2)s1,0,0.25487435,15389 -98975,Cc1cc(-c2ccn[nH]2)c(C)s1,0,0.41416234,6618 -98980,CN1CCN(CCc2cn3ncc(C#N)c3nc2-c2ccc(F)cc2)CC1,0,0.4335898,5984 -98993,O=NN(CCc1ccncc1)c1ccc(OCc2ccccc2)cc1,0,0.20405073,19626 -98995,c1ccc2nc(-c3nccs3)ccc2c1,0,0.28743318,12980 -98999,COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC,0,0.2627658,14791 -99002,Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)N3CCOCC3)n2C)n(C)c1=O,0,0.03910362,29512 -99003,CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1,0,0.4463621,5610 -99005,CC1=C2C(=O)C3C(CC=C4CC(OC5OC(O)C(O)C(O)C5CO)CCC43C)C2CCC12OC1CC(C)CNC1C2C,0,0.3790562,8025 -99010,Cc1nc(CN2CCC(c3ccccc3)CC2)cc(=O)[nH]1,0,0.20079014,19933 -99013,CC1(C)CN(c2ccsc2C(=O)O)C1=O,0,0.10416846,27794 -99022,COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1,0,0.69280976,999 -99023,Cc1cc2nc(CCN(C(=S)NCC3CCCO3)C3CCCC3)[nH]c2cc1C,0,0.3788444,8031 -99026,O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.36078522,8866 -99027,COCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N,0,0.28865778,12882 -99030,Cc1cccc(-n2cnc(C(=O)N3CCN(C)CC3)c2)n1,0,0.1280788,26255 -99035,O=c1oc2ccccc2c2[nH]ccc12,0,0.444879,5661 -99037,O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1cccnc1,0,0.35423476,9195 -99042,O=c1[nH]c(CNCc2cccnc2)nc2ccccc12,0,0.36349082,8742 -99047,O=C(O)C(Cc1c[nH]c2ccccc12)N1Cc2ccccc2C1=O,0,0.36159015,8844 -99052,O=C(NC1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F,0,0.46717575,5010 -99054,Cc1cc(=O)[nH]c(CN2CCOCC2)n1,0,0.22349577,17890 -99056,O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1,0,0.25195134,15608 -99057,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=C1\C=Nc2ccccc21,0,0.7007747,930 -99070,O=c1c(-c2n[nH]c(=S)n2-c2ccccc2)cccn1Cc1cccc(Cl)c1,0,0.3634222,8747 -99077,O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1,0,0.5219847,3593 -99078,C/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.5457152,3091 -99082,O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.18937315,20997 -99090,Cn1ncc2c(N3CCC(Cc4ccccc4)CC3)ncnc21,0,0.298237,12260 -99100,CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1,0,0.4724238,4860 -99106,COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.5869723,2348 -99110,CC(C)CC(C)c1cc(N)nc2nc3ccccc3n12,0,0.3700375,8405 -99123,Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cccnc1)N2,0,0.40263593,7062 -99140,Cc1nnsc1Sc1ccccn1,0,0.25334123,15499 -99142,COc1cc(OC)c2c(c1)OCC1CON(C)C21,0,0.20272322,19750 -99162,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCC1,0,0.18476605,21430 -99182,O=c1[nH]oc(O)c1-c1ncc(C(F)(F)F)cc1Cl,0,0.443999,5687 -99190,Cc1nccc(-c2ccc3c(c2)OCO3)n1,0,0.38676336,7711 -99193,O=C(Nc1ccsc1C(=O)N1CCCC1)c1ccccc1,0,0.24033587,16474 -99226,O=C(CONS(=O)(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl,0,0.17148684,22602 -99228,CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,0,0.19334663,20636 -99235,Cc1onc(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)noc1C,0,0.558338,2865 -99242,Cc1noc2ncnc(N3CCCCC3)c12,0,0.2108355,19035 -99249,Cc1noc2ncnc(N3CCCC3)c12,0,0.2108355,19036 -99250,OC1C2CN3CN(C2)CC1(c1ccccc1)C3,0,0.19870304,20128 -99269,O=C(NCc1cccnc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.27498436,13884 -99270,O=C(NCc1ccccn1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.23156993,17201 -99282,O=C(NNc1cccc(Cl)n1)C1CC1,0,0.11960158,26850 -99284,CN1C(=O)C(=Cc2c(OCc3cnc(Cl)s3)ccc3ccccc23)C(=O)N(C)C1=O,0,0.48165905,4612 -99294,O=C1C/C(=C\c2c(F)cccc2Cl)N2CCC1CC2,0,0.23927897,16558 -99297,O=C(NC1CCCCC1)c1cc(C(=O)c2ccccc2Br)c[nH]1,0,0.24450094,16153 -99303,O=C1CCCN1CCC12CC3CC(CC(C3)C1)C2,0,0.19412765,20558 -99307,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3cccs3)C2=O)cc1,0,0.2701998,14226 -99324,O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1,0,0.14935598,24607 -99328,O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1Cc1ccc(Cl)cc1,0,0.23905726,16576 -99330,CO/N=C/C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O,0,0.35652018,9067 -99344,CCOC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1-c1ccccc1,0,0.51337475,3787 -99357,O=C(C1CC1)N1CCCC(c2ccc(Cl)cc2)=N1,0,0.19848016,20151 -99365,c1ccc(Oc2ccc(-c3ccnc4nc(N5CCOCC5)nn34)cc2)cc1,1,0.521586,3602 -99366,Nc1nc(N2CCN(Cc3ccccc3)CC2)n[nH]1,0,0.26642394,14526 -99380,O=c1c(Cl)c(N2CCOCC2)cnn1-c1ncc(C(F)(F)F)cc1Cl,0,0.38707483,7701 -99403,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCCC2)cc1,0,0.44176963,5747 -99406,CSc1nc(N2CCOCC2)c2sccc2n1,0,0.3269351,10547 -99413,O=c1nc2ccccc2c2n1CC(CN1CCN(C(c3ccccc3)c3ccccc3)CC1)N2,0,0.30224636,12016 -99416,O=C(NNC(=O)C1CC1)c1cc2cc3ccccc3nc2s1,0,0.18015265,21843 -99419,Cc1ccc(C(=O)C(O)C(c2ccc(C)cc2)N2CCCCC2)cc1,0,0.30861086,11619 -99422,Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2cccnc2Cl)c2ccccc21,0,0.72844887,701 -99433,O=C(c1cc2c(F)cccc2s1)N1CCCC1,0,0.21084486,19032 -99438,COc1ccc(N=Cc2oc3ccc4ccccc4c3c2O)cc1,0,0.83305013,178 -99444,Cc1nc(CSc2ccccc2)cc(=O)[nH]1,0,0.20238473,19783 -99446,CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1,1,0.30018777,12142 -99450,Cc1nc(SCc2ccccc2)nc2c1CCC2,0,0.39256564,7456 -99466,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC1CCCCC1,0,0.3412685,9776 -99485,O=c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccncc2)[nH]1,0,0.22701249,17600 -99495,O=C(NCCS(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,0,0.266379,14531 -99502,COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC2(C)C)cc(OC)c1,0,0.19837382,20162 -99504,O=C(Nc1ccc2ccccc2c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.20601189,19442 -99505,Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n[nH]1,0,0.28384387,13250 -99528,CC1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)C1CC1,0,0.23504217,16922 -99531,CC1(C)OC(=O)C(=CSc2ccc(C(C)(C)C)cc2)C(=O)O1,0,0.5329177,3340 -99532,O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCC2)Nc1ccc(F)cc1,0,0.18088523,21771 -99533,O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCCC1,0,0.169401,22779 -99545,Cc1ccc(N2C(=O)C(CN3CCCC3)C2c2ccccc2)cc1,0,0.3363334,10038 -99570,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12,0,0.49091476,4361 -99571,O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccncc2)n1)c1ccccc1,0,0.1863102,21283 -99573,CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)Cc3ccccc3)C1(O)CCC2C1=CC(=O)OC1,0,0.64628303,1487 -99583,c1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1,0,0.41244194,6691 -99601,Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1,0,0.29643384,12358 -99602,Fc1ccc(N2Cc3ccsc3C=N2)cc1,0,0.22294368,17933 -99621,O=c1cc(-c2c(O)c3ccccc3n(Cc3ccccc3)c2=O)[nH][nH]1,0,0.5213675,3607 -99635,O=C(NCC1CCCO1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.202906,19734 -99637,CN1CCN(c2ccc(NC(=O)CN3CCOCC3)cc2F)CC1,0,0.15763764,23833 -99647,O=C(CN1CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,0,0.19853072,20146 -99653,O=C1CC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,0,0.55299145,2967 -99657,O=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O,0,0.28328854,13302 -99658,COCCCn1c(SCC(=O)O)nc2cc(OC)c(OC)cc2c1=N,0,0.14339104,25103 -99666,O=C(NC1CC1)c1ccc(-n2cccc2)cc1,0,0.19167392,20801 -99667,CC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1,0,0.3792634,8014 -99676,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.19143136,20829 -99678,O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1,0,0.3467212,9511 -99695,COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC,0,0.6295654,1710 -99701,CN(C)/C=C1/Oc2c(ccc3ccccc23)C1=O,0,0.6556032,1374 -99705,CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.33848503,9909 -99713,CN(NC(=O)c1ccco1)c1nc2ccccc2nc1C(F)(F)F,0,0.64122987,1546 -99718,CN(C)c1nc(N(C)C)n(C(=O)c2cccs2)n1,0,0.31347996,11338 -99730,c1cn(-c2ccc(-c3ccnc4ncnn34)cc2)cn1,0,0.34303832,9671 -99747,Cc1ccc(OCCNC(=O)/C=C/c2ccco2)cc1C,0,0.45494708,5369 -99760,O=C1CS(=O)CN1c1ccc(Oc2ccccc2)cc1,0,0.2610479,14940 -99761,S=c1cnc2ccccc2[nH]1,0,0.21131366,18992 -99763,COc1ccc(N2CS(=O)CC2=O)cc1,0,0.1449373,24982 -99767,Cc1cc(C(=O)CS(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C,0,0.18539706,21372 -99780,O=C(NCCCn1ccnc1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.18917456,21013 -99795,O=S(=O)(NCc1cccnc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,0,0.3638881,8713 -99817,CC(C)CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0,0.1832259,21568 -99823,O=[N+]([O-])c1ccc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1,0,0.6322467,1676 -99846,Cc1cc(=O)oc2c3c(ccc12)OC/C3=N/N,0,0.63617754,1617 -99874,Fc1ccc(OCCOCCOc2cccc3[nH]ccc23)cc1,0,0.21253313,18880 -99875,COc1ccccc1/C=C(/C(=O)NCCCn1ccnc1)c1ccccc1,0,0.41392234,6628 -99881,O=C(CCn1c(=S)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,0,0.20430823,19605 -99891,S=c1[nH]nc(/C=C/c2ccccc2)o1,0,0.76758415,446 -99899,O=C(CCn1c(=S)oc2ccccc21)NCCC1=CCCCC1,0,0.10556436,27718 -99900,Clc1ccc(SCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1,1,0.38610384,7730 -99907,c1ccc(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cc1,0,0.21594797,18558 -99912,O=C(Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccccc1,0,0.17508821,22289 -99925,O=C(NCc1ccncc1)c1cc(C(=O)C2CCCCC2)c[nH]1,0,0.13685316,25623 -99950,O=C1C2CC=CCC2C(=O)N1n1cnnc1,0,0.11602176,27082 -99951,O=C(Nc1ccnc(-c2cccnc2)n1)c1cccs1,0,0.42173085,6350 -99961,O=C(O)C(CC1CCCCC1)N1CCS(=O)(=O)CC1,0,0.22070445,18136 -99972,CCNC(=O)C1=C(O)c2sccc2N(C)S1(=O)=O,0,0.16979307,22752 -99977,COc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3c(=O)[nH]2)cc1,0,0.56261,2794 -99979,CN(C)/C=C1\SC(=S)N(N2C(=O)C3C4C=CC(C4)C3C2=O)C1=O,0,0.297414,12298 -99991,CCCNc1ncnc2onc(C)c12,0,0.21352717,18778 -99998,O=C1CCN(c2ncccc2[N+](=O)[O-])CC1,0,0.2306867,17276 -100012,COCc1cc(SC2CCCCC2)nc(C)n1,0,0.19738878,20236 -100024,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1,0,0.37579083,8159 -100028,O=c1[nH]cc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]1,0,0.22333525,17903 -100033,O=C(NCCCn1ccnc1)c1cc2c(ccc3ccccc32)o1,0,0.45165873,5469 -100037,N#Cc1cnc(NOCc2ccc(Cl)cc2)nc1,0,0.3383317,9919 -100039,O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1,0,0.45444828,5389 -100056,S=c1[nH]ccn1-c1cc(OCc2ccccc2)c(Cl)cc1Cl,0,0.35637575,9078 -100061,Cn1nc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C(F)(F)F,0,0.24285002,16286 -100063,CN(C)/C=C1\Oc2ccc3ccccc3c2C1=O,0,0.7042109,898 -100094,O=C(Nc1ccc(F)cc1F)c1csc(-c2cccs2)n1,0,0.35648838,9069 -100097,O=C(NNC(=O)c1sccc1-n1cccc1)c1cccs1,0,0.13273048,25941 -100117,Cn1nc(C(F)(F)F)cc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.21528627,18622 -100134,Cc1c(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)c(=O)n(-c2ccccc2)n1C,0,0.4453163,5644 -100142,O=C(Nc1ccccc1)Nc1snnc1C(=O)Nc1cccc(O)c1,0,0.33680868,10001 -100146,O=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O,0,0.20425951,19608 -100148,CCOC(=O)C1CSC2(CCC(c3ccccc3)CC2)N1,0,0.25912267,15076 -100156,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccnc1,0,0.46257108,5146 -100173,O=[N+]([O-])C(C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1,0,0.35133994,9310 -100179,COc1ccc(CN2CCn3nc(C(=O)NC4CC4)cc3C2=O)cc1,0,0.11474658,27178 -100180,C=CCn1nc(-c2ccccc2)c2c(C)onc2c1=O,0,0.34974965,9374 -100187,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,0,0.49169385,4339 -100188,CN1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1,0,0.23468277,16957 -100192,Cn1ccc(-c2cc(C(=O)O)c3ccccc3n2)n1,0,0.24151246,16376 -100198,c1ccc(CCCNCC2COc3ccccc3O2)cc1,0,0.23257846,17126 -100199,O=C(c1snnc1-c1ccccc1)N1CCOCC1,0,0.17688368,22131 -100213,COC(=O)c1sc2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc2c1O,0,0.51621664,3725 -100221,Cn1nnc(NC(=O)c2cccs2)n1,0,0.25954598,15048 -100222,Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccnc2)cc1,0,0.099839866,28011 -100224,CO/N=C/C1C(=O)CC2c3ccccc3CCN2C1=O,0,0.4017836,7088 -100242,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1,0,0.18425897,21475 -100246,Cc1nn(CC2CC2)c(=O)n1-c1ccc(Oc2ccccc2)cc1,0,0.18873757,21049 -100257,FC(F)(F)c1nnc2ccc(NCc3ccccc3)nn12,0,0.20643121,19407 -100262,Cc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C,0,0.29078847,12721 -100266,O=C1CN(O)C=C2N=c3ccccc3=C2N1c1ccc([N+](=O)[O-])cc1,0,0.27762535,13689 -100267,COc1ccc(CN2C(=O)CCC(C(=O)O)C2c2ccccc2)cc1,0,0.2516833,15629 -100273,Cc1nc(N2CCOCC2)nc2c1CCC2,0,0.3198764,10961 -100284,CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O,0,0.2908817,12715 -100287,CCOC(=O)C1=NOC(C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1,0,0.23547526,16882 -100291,O=C(Nc1ccncc1)Nc1ccncc1,0,0.22182427,18048 -100294,CC(=O)Nc1ccc(Sc2ccccc2C(=O)N2CCCC2)cn1,0,0.17496721,22306 -100296,C(=Nc1cccc2c(N=Cc3ccco3)cccc12)c1ccco1,0,0.8199308,210 -100297,CC(C)CC(C(=O)N1CCOCC1)N1Cc2ccccc2C1=O,0,0.11696497,27019 -100319,O=c1oc2ccccc2c(N2CCC(c3ccccc3)CC2)c1[N+](=O)[O-],0,0.5628687,2792 -100322,Nc1c(-c2ccsc2)cnn1-c1nc(-c2ccccc2)c(CC(=O)O)s1,0,0.49641916,4188 -100325,O=C1ON=C(c2ccccc2)/C1=C/c1cccnc1,0,0.3469066,9499 -100328,COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccco3)n2)cc1,0,0.052895423,29415 -100330,c1ccc(CCn2nnnc2C(c2cccnc2)N2CCOCC2)cc1,0,0.13725473,25592 -100335,Cc1cc2c(OCC(O)CN3CCCC3)cccc2[nH]1,0,0.30336195,11940 -100353,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCc1ccco1,0,0.21767633,18414 -100354,Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.29883063,12221 -100360,O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1cccs1,0,0.11599364,27083 -100367,COC(=O)c1nnn(-c2ccsc2C(=O)OC)c1C(=O)OC,0,0.1241872,26550 -100372,CN1CCN(CC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.32874832,10437 -100385,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c23)cc1,0,0.4955162,4217 -100393,CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1,0,0.19381389,20584 -100401,O=C(c1cn(-c2ccc(Cl)c(Cl)c2)nn1)C1CC1,0,0.28692353,13021 -100411,O=S(=O)(Nn1cnnc1)c1ccc2ccccc2c1,0,0.14997257,24556 -100427,O=C(Nc1ccc2c(c1)C(=O)OC2)Nc1cccc2ccccc12,0,0.4698983,4937 -100430,CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2O)cn1,0,0.5534484,2962 -100431,COc1cccc(C(=O)NNC(=O)Cc2csc(N)n2)c1,0,0.23422433,16992 -100465,O=C(CSc1ccccn1)N/N=C/c1c[nH]c2ccccc12,0,0.45692414,5306 -100466,O=C(N/N=C\c1cccnc1)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.5261502,3501 -100469,O=C(OCc1ccccc1)N1CCCC1/C=C/CN1CCOCC1,0,0.18553707,21354 -100483,Clc1ncc(Cn2cccn2)s1,0,0.2714767,14124 -100488,Cc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1,0,0.5687393,2688 -100499,O=C1CCC(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.28930107,12830 -100501,NC1=NC(=O)CC(C(=O)Nc2cccc3ccccc23)S1,0,0.31518003,11237 -100504,Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1,1,0.29155692,12659 -100508,NC1=NC(=O)C2(COC(c3cccnc3)OC2)S1,0,0.22176728,18054 -100517,Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)c2ccccc2)cc1,0,0.13201578,25990 -100551,Clc1ccc(-n2cc(COCc3ccccc3)nn2)cc1,0,0.28218785,13376 -100568,O=C(c1ccco1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.2910097,12705 -100569,O=C(c1ccccc1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,0,0.3659852,8604 -100573,O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1,0,0.5561562,2911 -100582,O=C(CN(C(=O)C1CSC(=O)C1)c1cccc(F)c1)NC1CCCC1,0,0.14946193,24593 -100583,OC1(c2ccccc2)c2ccccc2-c2ncccc21,0,0.5247857,3535 -100590,COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1OC,0,0.40510014,6965 -100602,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1,0,0.55462515,2941 -100616,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCc1ccco1,0,0.32113177,10879 -100617,NC1=NC(=O)C2(COC(c3ccncc3)OC2)S1,0,0.21279456,18847 -100627,CC(C)Oc1ccc(Cc2cnc(=S)[nH]c2N)cc1,0,0.34414414,9619 -100628,CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1,0,0.219197,18279 -100639,Cn1cnc([N+](=O)[O-])c1SCC(O)CN1CCCCC1,0,0.23274013,17113 -100640,O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1,0,0.2543771,15433 -100647,S=C1NCCNC(=S)NCCOCCN1,0,0.17002766,22732 -100655,COc1ccc(C2CC2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1,0,0.32799202,10489 -100656,COc1ccc(C2CC2C(=O)c2ccccn2)cc1,0,0.3208018,10904 -100669,O=C(NCCCN1CCOCC1)C(C(=O)NCCCN1CCOCC1)c1ncc(C(F)(F)F)cc1Cl,0,0.11512227,27146 -100685,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.49091315,4362 -100690,S=C1NNC2(CC3CC2C2CCCC32)NN1,0,0.3342986,10130 -100692,O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2c(c1)OCCO2,0,0.3145464,11276 -100695,COc1ccc(CS(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,0,0.3545651,9176 -100697,O=c1cccc2n1CC1CC2CN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1,0,0.16725832,22976 -100706,Cc1cc(-c2ccccc2)nc(N(C)NC(=O)C2CC2)c1S(C)(=O)=O,0,0.27733707,13715 -100708,COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1,0,0.5852392,2377 -100710,Cc1c(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=O)c(=O)n(-c2ccccc2)n1C,0,0.40440238,7004 -100714,COc1ccc(C(=O)C2CC2c2ccc3c(c2)OCO3)cc1,0,0.22191949,18037 -100718,Cc1cc2c(OCC(O)CN3CCCCC3)cccc2[nH]1,0,0.28831032,12913 -100728,Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12,0,0.41799483,6481 -100732,FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,0,0.15437828,24155 -100746,Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1,0,0.44176963,5748 -100759,O=C(NCc1ccc(Cl)cc1)c1ccc(-n2cccn2)nc1,0,0.1807647,21782 -100760,CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1,0,0.18517125,21393 -100772,c1cncc(CN=C2Nc3ccccc3CS2)c1,0,0.24551131,16081 -100788,N#CC1=C(N)Oc2nc[nH]c(=O)c2C1c1cccs1,0,0.46450534,5079 -100801,O=C(C1CCC(=O)N1Cc1cccs1)N1CCOCC1,0,0.078784555,28870 -100806,CC(=O)c1cccc(-n2nnnc2SCC(=O)NNC(=O)C2CCCCC2)c1,0,0.068915986,29123 -100811,O=C1CNC(=O)/C(=C/c2ccco2)N1,0,0.4905866,4375 -100820,O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.21771759,18408 -100821,O=c1[nH]cc(NCCc2ccccc2)c(=O)[nH]1,0,0.2777991,13674 -100835,CCn1c(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n[nH]c1=S,0,0.20038113,19968 -100859,O=C(Nc1ccc(F)cc1)c1ccc(Cn2cnnn2)cc1,0,0.32573915,10609 -100863,C/C(=N\NC(=O)c1cccnc1)c1nnn(-c2nonc2N)c1C,0,0.3282409,10473 -100877,CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C,0,0.34663624,9516 -100884,Nc1nc(CSc2ncn[nH]2)nc(Nc2ccc(F)cc2)n1,0,0.2023263,19791 -100887,CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,0,0.19374542,20591 -100928,O=C(Cc1cccs1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,0,0.33714357,9978 -100931,CCCC(=O)N/N=C1\CS(=O)(=O)N(C)c2ccsc21,0,0.23453532,16968 -100954,c1ccc(CCCCNCC2COc3ccccc3O2)cc1,0,0.23488721,16940 -100958,CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C=O)CC1,0,0.25173306,15626 -100959,CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccc2)CC1,0,0.21808334,18376 -100971,CCOc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1,0,0.3245653,10679 -100974,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1,0,0.3331933,10198 -100978,O=C1C(=O)c2ccccc2C([O-])=C1[n+]1ccccc1,0,0.7461853,586 -100989,CC(CCc1ccccc1)NCC(O)COc1ccccc1,0,0.32968453,10380 -100995,COc1cccc(C(=O)NNC2OC(CO)C(O)C2O)c1,0,0.32817477,10480 -100996,O=C(Nc1ccc(F)cc1)C1CC(=O)n2cnnc2N1,1,0.07836396,28882 -101016,O=C(Cn1cncn1)NCCCc1ccccc1,0,0.110891245,27425 -101018,S=c1[nH]nc(-c2ccc3ncccc3c2)n1-c1ccc2c(c1)OCCO2,0,0.34706667,9494 -101019,CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1,0,0.624169,1779 -101021,c1ccc2c(-c3cc(C4CCNCC4)[nH]n3)cccc2c1,0,0.57954645,2489 -101026,CCOC(=O)c1cc(C(=O)OCC)c(=O)n(NC(=O)c2cccnc2)c1N,0,0.20203368,19820 -101028,COc1ccc(NC(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,0,0.41720444,6513 -101037,N#CCN1C(=O)C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21,0,0.10765512,27599 -101052,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1,0,0.28545323,13128 -101053,O=C1CCCCC1C(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1,0,0.26820666,14374 -101060,Cn1c(Cl)c(/C=N/OC(=O)C2CC2)c2ccccc21,0,0.5004759,4093 -101063,Cc1ccc(C(=O)n2nc(-n3cccc3)c3c(C)cc(C)nc32)cc1,0,0.5431815,3152 -101064,O=C(c1c[nH]c(C(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCCCC1,0,0.18805423,21117 -101068,O=C(O/N=C1\CCCc2ccccc21)C1CC1,0,0.16757406,22945 -101069,O=C(NCc1cccnc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.1585914,23750 -101070,CCCSc1nc2cc(OC)c(OC)cc2c(=N)n1CCCN1CCOCC1,0,0.2921136,12622 -101071,Cc1onc(-c2ccccc2)c1C(=O)c1c[nH]c(C(=O)NCc2ccccn2)c1,0,0.37243345,8298 -101072,O=C(Nc1ccc(N2CCOCC2)nc1)c1cccs1,0,0.21963382,18234 -101091,O=C(/C=C/c1ccc(OCCCF)cc1)Nc1ccnc(-c2ccncc2)n1,0,0.28526604,13138 -101094,O=S(=O)(Cc1ccccc1)Cc1cnc(Cl)s1,0,0.21903643,18297 -101097,O=C1N/C(=N/O)S/C1=C\c1ccccc1-n1cccn1,0,0.6004482,2140 -101105,O=C(O)c1cc(C(=O)C2CC2)c[nH]1,0,0.09064227,28440 -101108,CSc1nnc(C(C)c2ncc(C(F)(F)F)cc2Cl)n1C,0,0.21226883,18904 -101110,O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)NCc1ccco1,0,0.13373873,25860 -101125,COc1ccc(-c2onc3cc(C(F)(F)F)cnc23)cc1,0,0.44284597,5716 -101132,C=CCNc1nc(S(=O)Cc2ccc(C)cc2)nc2c1CCCC2,0,0.5322895,3356 -101142,Cc1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1,0,0.53337264,3331 -101162,Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccnc3)C2=O)cc1,0,0.25204015,15591 -101171,O=C(NC1CCCC1)C(c1ccncc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1,0,0.16555922,23118 -101180,COc1ccc(Cl)c2c1[nH]c1nc(SCc3cccnc3)nnc12,0,0.28754485,12972 -101187,CC1(C)CC(=O)C2=C(C1)OC1OC(=O)CC21C,0,0.22864185,17462 -101200,c1ccc(CN=C2Nc3ccccc3CS2)nc1,0,0.25424248,15442 -101208,CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)n[nH]c1=S,0,0.22684895,17615 -101210,Clc1ccc(-c2cccs2)nn1,0,0.23486304,16943 -101212,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,0,0.44580427,5630 -101216,Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)n(C)c1=O,0,0.13352005,25883 -101225,CCn1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1=S,0,0.23278122,17108 -101226,O=c1cc(O)c2c(=O)n(Cc3ccccc3)c3ccccc3c2o1,0,0.4763517,4756 -101230,Nc1nccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1,0,0.6875933,1060 -101233,O=C(NCc1ccncc1)c1cc(C(=O)C2CC2)c[nH]1,0,0.12894408,26205 -101238,Cc1c(C(N)=O)sc2ncn(CCOc3ccccc3)c(=O)c12,0,0.30219945,12018 -101239,S=c1[nH]nc(C2CCCCC2)o1,0,0.26556367,14585 -101243,N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1,0,0.13659966,25641 -101246,O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(NC(=O)c2ccccn2)cc1,0,0.220254,18176 -101249,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1CCc1c[nH]c2ccccc12,0,0.37770036,8081 -101260,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CCCCCC1,0,0.2610499,14939 -101266,N#Cc1ncn(-c2ccc(Oc3ccccc3)cc2)c1N,0,0.5557779,2917 -101273,O=C(c1ccccc1)N1CCSc2sccc2C1=O,0,0.27332088,14010 -101274,O=c1c(Cc2ccccc2)c(O)ccn1C1CCCCCCC1,0,0.3379,9942 -101289,CC1CN(Cc2cnc(Cl)s2)CC(C)O1,0,0.18699025,21226 -101297,Cc1nc(-c2nc(-c3c(C(=O)NN)noc3C)cs2)cs1,0,0.33820522,9926 -101303,O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(CN2CCOCC2)CC1,0,0.28420785,13221 -101315,CC1(C)OCC(COC(=O)Nc2cccnc2)([N+](=O)[O-])CO1,0,0.18745516,21174 -101317,O=C(Nc1ccnc(-c2ccncc2)n1)c1cccs1,0,0.28444928,13206 -101321,Cc1cc(-c2ccc3ccccc3c2)n2ncnc2n1,0,0.4912252,4348 -101322,O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1,0,0.24334149,16245 -101323,O=C(Cc1ccc(Cl)cc1)c1c[nH]c(C(=O)NCc2cccnc2)c1,0,0.32288557,10784 -101324,COCCCn1c(SCCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N,0,0.42525765,6223 -101330,Cc1cccc(Cn2nc(-n3cccc3)c3c(C)cc(C)nc32)c1,0,0.45262012,5442 -101345,CC(=O)NC1C(=O)N=C(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)NC1=O,0,0.28801495,12932 -101346,Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc3c(c2)OCCO3)n1,0,0.30946925,11567 -101361,Nc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O,0,0.82817787,186 -101364,O=C(N/N=C/c1ccco1)c1ccn[nH]1,0,0.5830795,2422 -101367,Cc1cc(C)n(-c2c(C)[nH]c3ccccc23)n1,0,0.5096619,3874 -101378,Cc1cc(C(F)(F)F)n(-c2nc(C(=O)Nc3cccnc3)cs2)n1,0,0.42548275,6215 -101379,Cc1nc2c(C#N)cnn2c2c1CCNN2C,0,0.26152453,14904 -101380,COc1ccc(OC)c(NC(=O)c2ccc(-c3cccs3)cc2)c1,0,0.58301824,2425 -101381,O=C1C=C(O)C(n2cncn2)C(c2ccc3c(c2)OCO3)C1,0,0.15361142,24239 -101387,S=c1nccc(-c2cccs2)[nH]1,0,0.28367707,13266 -101388,COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC,0,0.40972516,6782 -101390,CCOc1ncccc1C(=O)N=C1SCCN1C(=O)c1cccnc1OCC,0,0.25736752,15218 -101393,O=c1ccn(CCc2c[nH]c3ccccc23)c2c1CCCC2,0,0.47559977,4776 -101406,CC1(C)CN(c2cccc(-c3ccnc4ncnn34)c2)C1=O,0,0.3143049,11290 -101407,Cc1nonc1-c1csc(N)n1,0,0.1929758,20675 -101409,O=C(Nc1ccncc1)c1ccc(C(=O)Nc2ccncc2)cc1,0,0.21949203,18248 -101411,CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccncc2)c1,0,0.1807645,21783 -101413,Cc1cc2nccc(-c3cccnc3)n2n1,0,0.327947,10495 -101414,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCc1ccccn1,0,0.11962186,26849 -101423,CC1CN(c2nnc(NC(=O)c3ccccc3)s2)CC(C)O1,0,0.26515687,14613 -101428,O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1,0,0.85942316,117 -101458,O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,0,0.18093824,21765 -101478,O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CN2CCN(Cc3ccccc3)CC2)CC1,0,0.39022022,7548 -101494,O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,0,0.24735187,15941 -101511,Nc1nc(N2CCCCC2)c(C=O)c(N2CCCCC2)n1,0,0.41418967,6615 -101531,Cc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,0,0.19255975,20711 -101540,COC(=O)c1nc2ccc(N3CCOCC3)cc2c(C)c1C(=O)OC,0,0.4276849,6144 -101543,CC(=O)Nc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1,0,0.5290224,3439 -101555,O=C(NCCCN1CCOCC1)C1Cc2c(ccc3ccccc23)O1,0,0.2632011,14753 -101560,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCc1ccccc1,0,0.17876668,21980 -101565,CCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1,0,0.26986393,14251 -101567,O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.34352404,9645 -101569,Cc1ccc(C(=O)NC2CCc3ccccc3C2=O)cc1,0,0.4897016,4406 -101571,O=C(Nc1ccc(-n2cccc2)cc1)C1CC1,0,0.18532352,21380 -101573,O=C(Cc1ccccc1)O/N=C1\CCCc2ccccc21,0,0.19605887,20368 -101589,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1,0,0.3068151,11731 -101593,COc1ccc(CCNC(=O)c2cn3ccc(C)cc3n2)cc1OC,0,0.31779414,11097 -101594,N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,1,0.6865255,1077 -101609,Cc1c(Cl)c(=O)n2c(=O)c(Cl)c(C)n12,0,0.5006862,4088 -101610,Fc1cccc(F)c1-n1c(CN2CCCC2)csc1=S,0,0.2762372,13794 -101611,c1cncc(CNc2ncn[nH]2)c1,0,0.19337961,20631 -101615,COc1ccc(/C=C2\SC(=S)N(N3C(=O)CCC3=O)C2=O)cc1O,0,0.4980042,4149 -101616,N#CC1CN(C(c2ccccc2)c2ccccc2)C1,0,0.31582552,11202 -101618,CN=C(NC(=O)Nc1c(C)cccc1C)NC(=O)Nc1c(C)cccc1C,0,0.4463654,5609 -101634,O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21,0,0.5207545,3623 -101639,CCOC(=O)C1C(=O)N(O)CC1c1cccc(Oc2ccccc2)c1,0,0.13440609,25808 -101651,CCn1c(SC)nnc1-c1nn(-c2ccccc2)ccc1=O,0,0.36708093,8552 -101670,Cc1ccc([N+](=O)[O-])c2c1C(N1CCCCC1)C(C)(C)O2,0,0.354624,9172 -101691,COc1ccc(CCn2cnc(=O)c(C#N)c2C)cc1OC,0,0.41956994,6416 -101698,Cc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2ccccn2)s1,1,0.38495022,7778 -101699,O=S(=O)(c1ccccc1)n1cc(-c2ccccn2)c(N2CCOCC2)n1,0,0.2864294,13062 -101700,CN(C)c1nnnn1-c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,0,0.3869581,7706 -101723,CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCCC1,0,0.18476605,21431 -101724,O=C(NCc1cccs1)C12CC3CC(CC(C3)C1)C2,0,0.25417697,15448 -101742,Cc1ccc(CN2CCS(=O)(=O)CC2)o1,0,0.26301378,14767 -101749,Cc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1,0,0.39945886,7185 -101751,CN(C)c1nnnn1-c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.36617437,8592 -101771,O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1,0,0.23889749,16591 -101773,COc1ccc(C2C3C(=O)N(N(C)c4ncc(C(F)(F)F)cc4Cl)C(=O)C3ON2C)cc1,0,0.20809802,19282 -101774,O=c1c(/C=N/OCc2ccc(Cl)cc2Cl)c[nH]n1-c1cccc(Cl)n1,0,0.5897234,2308 -101780,O=C(N/N=C\c1cccs1)c1ccccc1-n1cccc1,0,0.50040764,4096 -101782,O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1,0,0.4013499,7104 -101792,COC(OC)c1ccnc(-c2ccc(OC(=O)c3cccs3)cc2)n1,0,0.22184812,18045 -101794,CCOC(=O)c1cc(C#N)c(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O,0,0.34216446,9722 -101847,CSc1nnc(-c2sccc2-n2cccc2)o1,0,0.19296415,20677 -101848,Fc1cccc(F)c1-n1c(CN2CCOCC2)csc1=S,0,0.25129426,15656 -101856,CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2ONC3(C(=O)CC(C)(C)CC3=O)C2C1=O,0,0.029398996,29544 -101862,CN(C)c1nnnn1-c1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,0,0.38949984,7580 -101869,Cc1ccc([N+](=O)[O-])c2c1C(N1CC(C)OC(C)C1)C(C)(C)O2,0,0.296663,12337 -101872,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cccs1,0,0.28822482,12918 -101874,Cc1c(CNC(=O)C2CC2)c(-n2cccc2)n(Cc2ccccc2)c1C,0,0.20173961,19852 -101878,O=C(Cc1ccccc1)c1c[nH]c(C(=O)NC2CCCC2)c1,0,0.21480696,18658 -101889,O=c1o[nH]c(-c2ccccc2)c1C=Nc1ccc(Cl)cc1,0,0.5179289,3691 -101907,N#Cc1c(-c2ccccc2)nc(-c2ccncc2)[nH]c1=O,0,0.5830689,2423 -101911,COC(=O)C1(C(=O)OC)NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C21,0,0.06260351,29249 -101913,Fc1cccc(F)c1-n1c(CN2CCCCC2)csc1=S,1,0.2762372,13795 -101916,CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)s1,0,0.38024715,7973 -101919,O=c1[nH]c(O)c(/C=C2/C=CC(c3cc(Cl)ccc3Cl)=N2)c(=O)[nH]1,0,0.8478228,142 -101920,O=C(O)C1CSC(c2ccc3c(c2)OCO3)N1,0,0.12881434,26209 -101923,Nc1nc(SC23CC4CC(CC(C4)C2)C3)ns1,0,0.24338487,16242 -101926,Oc1[nH]c2ccccc2c1N=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1,0,0.56630576,2731 -101931,Cc1ccc(OCc2nnc(NC(=O)c3cccnc3)s2)cc1,0,0.3367714,10006 -101936,Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1,0,0.29694533,12320 -101947,COc1cccc(NC(=O)c2sc(NC(=O)c3ccncc3)nc2C)c1,0,0.4006018,7132 -101951,Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)C3CCCCC3)s2)cc1,0,0.36282477,8788 -101953,O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccccc2s1,0,0.39319074,7426 -101960,O=c1cc2ncc(-c3[nH]ncc3[N+](=O)[O-])cn2[nH]1,0,0.34767872,9470 -101989,S=c1nc2ccccc2c2nc(-c3cccnc3)[nH]n12,0,0.59747463,2177 -101990,O=[N+]([O-])c1c(-c2cn[nH]c2)n[nH]c1-c1cn[nH]c1,0,0.51082176,3847 -102012,Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C,0,0.29106584,12702 -102031,COc1ccc(N=C(c2ccccc2)c2c(C)[nH]n(-c3ccccc3)c2=O)c(OC)c1,0,0.6751335,1186 -102035,CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1,0,0.15356883,24242 -102041,O=C(O)c1cc(N2C(=O)CCC2=O)ccc1NCc1cccnc1,0,0.07198115,29049 -102042,Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1,0,0.26148376,14908 -102043,O=C(c1csc(Nc2cccc3ccccc23)n1)N1CCCC1,0,0.39144593,7500 -102044,COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1,0,0.13163698,26023 -102045,O=C(Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1)NCc1ccc(F)cc1,0,0.19968516,20038 -102049,Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccccn1,0,0.057120085,29360 -102052,Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccccc1NC(=O)c1ccccn1,1,0.43596467,5915 -102057,Cc1nc(N=Nc2ccc(O)cc2)n[nH]1,0,0.39780378,7254 -102066,O=C(NNS(=O)(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.2785404,13615 -102080,O=C(Cc1cccc2ccccc12)N/N=C/c1ccc2cccc(O)c2n1,0,0.86391467,108 -102083,O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCC1CCCO1,0,0.28457052,13196 -102096,NC1=NC(=O)/C(=C\c2ccco2)S1,0,0.5914173,2276 -102098,OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccc(F)cc2)CC1,0,0.26039913,14987 -102107,NC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)c2c(c3ccccc3oc2=O)O1,0,0.6210054,1830 -102120,Cn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O,0,0.059163198,29326 -102125,O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc2c(c1)OCO2,0,0.5361317,3293 -102126,O=C(Nc1nnc(-c2cccnc2)s1)c1cccs1,0,0.34897757,9403 -102135,CC(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2n1,0,0.41680536,6532 -102136,CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1,0,0.28143856,13425 -102142,O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1cccs1)Nc1nccs1,0,0.09732907,28140 -102144,Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1,0,0.34035292,9833 -102147,O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1,0,0.23429342,16988 -102152,COCCNC(=O)c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1,0,0.14575239,24912 -102153,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCSCc1ccccc1,0,0.11105374,27413 -102156,Cc1ncc(CO)c2cc(-c3nnc(Nc4ccc5c(c4)OCO5)s3)c(=O)oc12,0,0.28080994,13469 -102162,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc2c(c1)OCO2,0,0.10620289,27682 -102163,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.11814739,26942 -102168,COc1ccc(CCNC(=O)CCCCCn2c(SCC(N)=O)nc3cc4c(cc3c2=O)OCO4)cc1OC,0,0.112073086,27350 -102171,O=C1/C(=C/c2cccnc2)SC(=NCc2ccccc2)N1Cc1ccccc1,0,0.60363525,2092 -102174,O=C(N=Nc1c(O)[nH]c(=O)[nH]c1=O)C1COc2ccccc2O1,0,0.33107355,10317 -102183,CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1,0,0.713884,817 -102191,Cn1c(=O)c2ncn(CC(=O)N/N=C/C=C/c3ccccc3)c2n(C)c1=O,0,0.28197372,13396 -102196,O=C(Nc1ccccc1)OC1CN=C(N[N+](=O)[O-])NC1,0,0.19039671,20915 -102198,COc1ccc(CNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1,0,0.38263926,7876 -102200,O=C(NC1CCCCC1)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1,0,0.48552093,4508 -102202,CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1,0,0.38320315,7857 -102217,N=c1c2cn[nH]c2nc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1,0,0.3738151,8246 -102226,C/C(C/C(C)=C1/SC(=S)NC1=O)=C1\SC(=S)NC1=O,0,0.2942115,12498 -102228,O=[N+]([O-])c1cc([N+](=O)[O-])c2n[nH]c(-c3ccccc3)c2c1,0,0.6674185,1259 -102233,COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccncc3)C2=O)cc1,0,0.4875743,4462 -102246,CCOc1cnc(C(=O)NNC(=O)c2ccccc2Br)o1,0,0.27790347,13662 -102252,Cc1nc(/C(N)=N/OC(=O)Cc2ccccc2)no1,0,0.20984383,19136 -102254,O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCC1=CCCCC1,0,0.18826519,21093 -102261,COc1cccc(CNC(=O)Cn2ncc3c(=O)oc4ccccc4c32)c1,0,0.23531225,16898 -102262,O=C(N=Nc1c(O)[nH]c(=O)[nH]c1=O)C1COc2cc3ccccc3cc2O1,0,0.35431436,9191 -102273,O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)o1)c1cccs1,0,0.10521429,27740 -102275,CCn1c(=O)cc(SCC(=O)NCCCN2CCC(C)CC2)c2ccccc21,0,0.14094073,25297 -102276,C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccc2c(c1)OCCO2,0,0.23720622,16730 -102283,O=C(N/N=C/c1cccc2ccccc12)c1n[nH]c2c1CCCC2,1,0.7889141,344 -102311,O=C(CNC(=O)c1ccccc1)OC1CCCCC1,0,0.14067432,25319 -102312,CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCC2,0,0.4259776,6195 -102317,COc1ccc(CCNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)cc1OC,0,0.54891247,3029 -102318,O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2,0,0.10924054,27510 -102323,O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1,0,0.39466545,7374 -102326,C/C(=N\OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O)c1cccs1,0,0.34090522,9799 -102343,Cc1[nH]nc(SCC(=O)N2CCCCCC2)c1[N+](=O)[O-],0,0.23466581,16959 -102345,O=C(NC(=S)Nc1cccnc1Cl)c1ccco1,0,0.417344,6506 -102349,O=C(O)c1cn(Cc2ccccc2Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.11090375,27423 -102354,O=[N+]([O-])c1ccc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc1,0,0.6924137,1008 -102360,O=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)Nc1ccccc1,0,0.26893175,14320 -102371,COc1ccc2cc(N=Cc3nc(-c4ccc(C)cc4)oc3O)cnc2c1,0,0.6204829,1841 -102376,Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCC3CCCO3)ccc2n(C)c1=O,0,0.08577439,28615 -102377,Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1,1,0.6253407,1760 -102380,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,0,0.22374566,17865 -102386,Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22326374,17907 -102387,Cc1[nH]nc(SCC(=O)N2CCOCC2)c1[N+](=O)[O-],0,0.16040829,23589 -102390,O=c1[nH]c(CSc2ccccn2)nc2c1oc1ccccc12,0,0.57313323,2607 -102412,O=C1OCC=C1NNC(=O)c1cccnc1,0,0.14373049,25074 -102413,N=C1S/C(=C\c2ccco2)C(=O)N1c1nccs1,0,0.67996925,1132 -102426,COc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1-n1cnnn1,0,0.097861655,28117 -102444,CS(=O)(=O)N1CCc2cc(S(=O)(=O)NCCNS(=O)(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)ccc21,0,0.3236949,10726 -102450,CC1CCCCC1NC(=O)CSc1ccsc1[N+](=O)[O-],0,0.245931,16052 -102455,CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)NCCOC)C1,0,0.46938792,4956 -102456,O=C(NC1CCCC1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.24760085,15927 -102463,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccn1,0,0.11090023,27424 -102466,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1,0,0.13577384,25700 -102471,CCOC(=O)c1c(/N=C/C2C(=O)NC(=O)NC2=O)sc2c1CCC2,0,0.34221762,9719 -102472,CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3ccccc23)C1,0,0.32770792,10509 -102490,O=C(CSc1ncccn1)N/N=C/c1ccc(OC2CSC2)cc1,0,0.26750207,14440 -102498,Nc1c(C(=O)NCc2ccco2)nnn1CC(=O)Nc1ccc2c(c1)OCO2,0,0.25664768,15271 -102500,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)ccc3c2=O)cc1,0,0.3898195,7565 -102510,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCCCCC4)ccc13)CCCC2,0,0.09861043,28076 -102512,O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1,0,0.7390182,639 -102521,C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccnc1,0,0.59530985,2207 -102535,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21,0,0.09794451,28110 -102542,CN1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N,0,0.21913505,18285 -102552,Cc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1,0,0.1797419,21877 -102554,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)CC1NC(=O)NC1=O)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.13035728,26104 -102555,CN(CCO)c1cc(NCCCN2CCC(Cc3ccccc3)CC2)c2nonc2c1[N+](=O)[O-],0,0.5002415,4100 -102561,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1,0,0.33991602,9848 -102570,O=C1c2cccnc2C(=O)N1CNc1ccc(Cl)cc1,0,0.5012659,4070 -102585,N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2,0,0.59870136,2164 -102586,CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cccs1,0,0.29654485,12348 -102589,Cc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1,0,0.55671483,2901 -102596,COc1ccc(-c2cnnc(N/N=C/C=C/c3ccco3)n2)cc1,0,0.5757021,2556 -102601,CCC1C(=O)N=C(SCC(=O)Nc2nc3ccccc3s2)NC1=O,0,0.20290855,19732 -102604,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NC2CCCC2)cc1,0,0.30175447,12049 -102609,O=C1NC(=Nc2ccc3ccccc3c2)S/C1=C/c1ccco1,0,0.8921081,65 -102610,O=C1C=C(NNC(=O)c2ccncc2)CC(c2ccccc2)C1,0,0.34500444,9580 -102618,COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)SC2=Nc2ccccc2)cc1,0,0.26441962,14660 -102620,Cc1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)n1,0,0.57201385,2639 -102623,COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1,0,0.7196782,775 -102633,C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cccnc1,0,0.3071894,11706 -102649,COc1cc(/C=N/NC(=O)CCC(=O)NC2CCCCC2)ccc1C,0,0.15730345,23871 -102660,Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(c(=O)[nH]1)CCCC2,0,0.13962892,25423 -102674,O=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S,0,0.1962352,20343 -102683,COc1ccc(/C=C/C(=O)NCCN=C2NS(=O)(=O)c3ccccc32)cc1,0,0.3007053,12106 -102685,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccc3ccccc3c12,0,0.6241026,1781 -102690,O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccco1,0,0.1512401,24431 -102696,COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc(OC)c1OC,0,0.50270355,4033 -102711,O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2c1sc(=S)n2-c1ccccc1,0,0.52658236,3490 -102716,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccco1,0,0.17130663,22621 -102719,O=C(O)CSc1c2c(nc3cc(C(=O)NCCN4CCOCC4)ccc13)CCC2,0,0.1022812,27900 -102720,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCC5CCCO5)cc4)c(=S)[nH]c3c2c1,0,0.33517873,10088 -102722,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccccn1,0,0.5011516,4072 -102724,Cc1csc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)n1,0,0.10395194,27803 -102730,O=c1c(=Nc2ccccc2O)c(=O)c2ccccc12,0,0.70153385,919 -102744,Cc1sc2ncn(CC(=O)NCC3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.2216723,18067 -102746,O=C(Nc1ccc(F)cc1)c1nc2c(nnn2Cc2cccc3ccccc23)c(=O)[nH]1,0,0.16945186,22775 -102751,O=C(CCCN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O,0,0.51334065,3790 -102752,O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2)N1CCOCC1,0,0.383557,7839 -102764,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCC2(CC1)OCCO2,0,0.1978854,20201 -102765,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NC1CCCC1,0,0.12221667,26682 -102769,COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCC(=O)O)cc1,0,0.043378778,29490 -102774,CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,0,0.25931975,15060 -102776,CC(=O)Nc1c(O)nc(SC/C=C/CSc2nc(O)c(NC(C)=O)c(=O)[nH]2)[nH]c1=O,0,0.1476101,24755 -102779,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc2ccccc2c1,0,0.65475404,1381 -102784,CC1(C)CC(=O)C(C=Nc2ccc(O)c(N=CC3=C(O)CC(C)(C)CC3=O)c2)=C(O)C1,0,0.59305316,2246 -102785,Nc1cc(=O)[nH]c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,0,0.10013399,27994 -102786,CC(=O)Nc1ccc(N=Cc2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)cc1,0,0.52422166,3549 -102788,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1,0,0.3302511,10346 -102801,COc1ccc(-c2cc(C(=O)O)nc3ccc4ccccc4c23)cc1OC,0,0.77415854,418 -102808,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCC1,0,0.15318592,24272 -102817,CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.25769454,15192 -102821,COc1ccc(/C=N/N=C2/CC(C)(C)Cc3n[nH]c(=O)cc32)cc1,0,0.36359033,8735 -102825,O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1,0,0.25758776,15199 -102842,COc1ccc(Cc2nnc(N=Nc3c(O)[nH]c4ccc(Br)cc34)[nH]c2=O)cc1,0,0.20920107,19190 -102843,N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O,0,0.23913638,16569 -102846,O=c1[nH]ncc(N/N=C\c2ccncc2)c1Cl,0,0.44797683,5567 -102850,O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1,0,0.7401635,632 -102851,O=C(O)CC1SC(N/N=C/c2ccc(Br)cc2)NC1=O,0,0.27254766,14067 -102857,O=c1[nH]c(=S)[nH]c2c1C(c1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)O2,0,0.4443943,5675 -102864,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1,0,0.15534969,24063 -102866,O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(NS(=O)(=O)c2ccccc2)c1O,0,0.3119702,11428 -102871,Cc1nnc(Sc2cc(C(=O)NC3CC3)c3ccccc3n2)s1,0,0.27074254,14186 -102874,CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccco1)cn2C,0,0.21983771,18212 -102898,CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccnc2)C(c2ccccc2)C1,0,0.077155344,28917 -102907,O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1cccc2ccccc12,0,0.53579444,3299 -102924,CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.16611785,23071 -102925,CC(=O)Nc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.20583443,19457 -102930,COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCC(C(N)=O)CC5)cc4)c(=S)[nH]c3c2c1,0,0.27379075,13969 -102942,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccco3)ccc21,0,0.12080719,26776 -102944,CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1nc(Cl)ncc1F,0,0.6193514,1862 -102957,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)NCCc1ccccc1,0,0.13779081,25560 -102964,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12,0,0.263542,14727 -102969,O=S1(=O)N=C(N=Nc2c(O)[nH]c3ccccc23)c2ccccc21,0,0.5348168,3312 -102984,CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.2267588,17621 -102990,NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.13785993,25555 -103001,O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1,0,0.63596475,1620 -103020,O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1,0,0.41104448,6744 -103022,CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O,0,0.15688278,23913 -103027,O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1cccnc1,0,0.15061812,24491 -103043,CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.19625361,20342 -103044,CN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1,0,0.33182773,10281 -103045,O=C(NCc1cccnc1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1,0,0.3554369,9117 -103064,c1ccc2c(c1)nc(Nc1ccc(N3CCCCC3)cc1)c1nncn12,0,0.31935576,11000 -103069,O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,0,0.2520107,15597 -103075,NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1,0,0.1159409,27087 -103077,CN1C(=O)/C(=C/c2ccc(C(=O)NC3CCCC3)cc2)Oc2ccccc21,0,0.69073886,1022 -103092,CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1,0,0.3305546,10334 -103095,CCN(CC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2)c(=O)c2sccc21,0,0.1491511,24629 -103097,Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc32)c1,0,0.5743517,2583 -103102,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2,0,0.127835,26275 -103113,Cc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12,0,0.7384907,645 -103116,CCCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O,0,0.18849732,21072 -103130,O=C(CCc1c[nH]c2ccccc12)N=Nc1c(O)[nH]c2ccccc12,0,0.4239473,6264 -103132,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1,0,0.3654877,8623 -103136,COc1ccc(CCNC(=O)c2c(N)no[n+]2[O-])cc1OC,0,0.120493345,26789 -103141,COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)cc1OC,0,0.114411786,27204 -103142,COc1ccc(N2CCN(C(=O)c3cccc4nc(C)oc34)CC2)cc1,0,0.555413,2921 -103155,CC(=O)c1cc(-c2ccccc2)n(CC(=O)NC2CCCCC2)c1C,0,0.2415329,16373 -103157,COc1cccc2c(=O)c3ccoc3n(C)c12,0,0.54745686,3061 -103175,O=C(Oc1cccccc1=O)c1ccccc1,1,0.27296516,14034 -103186,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1,0,0.74625504,585 -103194,O=C1CCCN2N=C(SCC(=O)Nc3nc4ccccc4s3)SC2=N1,0,0.27561918,13839 -103210,OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O,0,0.39134526,7504 -103215,NC(=O)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1,0,0.3622835,8814 -103216,O=C(CSc1nnc(NC(=O)c2ccco2)s1)NCc1ccc2c(c1)OCO2,0,0.16212556,23414 -103218,O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21,0,0.47242644,4859 -103228,O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NCc1ccco1,0,0.23029865,17313 -103242,Cn1c(NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O,0,0.13698815,25617 -103271,O=C(Oc1cc(=O)oc2ccccc12)c1ccccc1,1,0.40356642,7026 -103273,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(N2C(=O)CCC2=O)cc1,0,0.517664,3694 -103274,Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)cc3)sc2c1,1,0.19706355,20269 -103276,O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1cccnc1,0,0.24867596,15846 -103277,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1,0,0.514734,3759 -103293,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,0,0.65792423,1347 -103295,Cn1cnc2c(NCc3ccco3)ncnc21,0,0.33693388,9993 -103296,NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)cc1,0,0.5919081,2272 -103300,Cc1cccn2cc(CCNC(=O)c3cccs3)nc12,0,0.31201062,11424 -103328,COc1cc(=O)n(C)c2c(OCC3OC(C)(C)OC3(C)C)cccc12,0,0.31937754,10999 -103330,CN1C2CCC1CC(=NO)C2,0,0.15549307,24042 -103343,O=C(Nc1cccc2c1C(=O)NC2=O)c1cccc(N2C(=O)CCC2=O)c1,0,0.40495378,6974 -103345,CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C)on2)s1,0,0.13865742,25502 -103347,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1ccccn1,0,0.2764687,13777 -103360,O=C1CCCN2N=C(SCC(=O)Nc3nccs3)SC2=N1,0,0.23080897,17266 -103366,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2497524,15760 -103371,CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)CC1,0,0.17976306,21876 -103382,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(N2C(=O)CCC2=O)c1,0,0.47919822,4677 -103385,COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=S)cc1,0,0.27910018,13575 -103388,CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C,1,0.7183827,786 -103389,COc1ccc(CNC[C@@H](CCCCN(C)Cc2ccc(OC)cc2)N2C[C@H](c3ccccc3)N(CCc3ccc(Cl)c(Cl)c3)C(=O)C2=O)cc1,0,0.3028192,11967 -103390,O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)NC2=O,0,0.36441097,8676 -103398,Cc1nc(CCNS(=O)(=O)c2cccnc2)cs1,0,0.15402679,24189 -103401,CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)C(C(=O)OC(C)C)=C(C)N2,0,0.19971524,20034 -103428,CC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1,0,0.19527116,20443 -103433,CC(c1c(O)c2ccccc2[nH]c1=O)C1(C)CCC(O)C(C)(C)O1,0,0.32638055,10582 -103438,O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1,0,0.41824573,6465 -103442,O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1ccc2c(c1)OCCO2,0,0.1635238,23288 -103458,Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(C3CC3)nc2n(C)c1=O,0,0.11301445,27284 -103464,Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)no1,0,0.032670405,29539 -103465,COc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,1,0.5108309,3846 -103472,CN1CCc2c(OCC(=O)N3CCc4ccccc43)cccc2C1=O,0,0.3144707,11281 -103473,Cn1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O,0,0.11058103,27441 -103502,Cn1c(-c2cnn(-c3ccccc3)c2-n2cccc2)n[nH]c1=S,0,0.2302954,17315 -103508,Cc1ccc2c(c1)-c1[nH]c(=S)ncc1CS2,0,0.5546819,2938 -103509,FC(F)(F)c1ccc(Nc2nnnc3ccccc23)cc1,0,0.5398766,3219 -103510,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)NN)n1,0,0.29362193,12523 -103516,N#Cc1c(Cl)nsc1NC(=O)c1ccccc1,0,0.3486272,9419 -103546,O=C(NC(=S)Nc1cccc2[nH]ncc12)c1ccccc1,0,0.43901122,5832 -103554,COc1cccc(C(=O)Nc2cccc3c2ccc2cccn23)c1,1,0.5748309,2576 -103566,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ncc23)cc1,0,0.40733686,6885 -103574,O=C(Nc1ccc(F)cc1F)c1cc(=O)n(-c2ccccc2)c(=O)[nH]1,0,0.24568047,16073 -103580,O=C1Nc2ccccc2OCc2c1cccc2[N+](=O)[O-],0,0.6515622,1422 -103587,O=C1NC(=S)S/C1=C/c1ccc(Oc2cnccn2)cc1,0,0.63915044,1575 -103595,COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(C)c1=O,0,0.1687908,22831 -103604,C=CCSC1=Nc2cc(OC)c(OC)cc2C2=NC(=O)CN12,0,0.3117749,11439 -103614,Cc1cccc(-n2cnc(C(=O)NNS(=O)(=O)c3ccc4ccccc4c3)c2)n1,0,0.3832755,7852 -103622,O=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1,0,0.33216006,10259 -103634,N#CC1=C(c2ccc(-c3ccccc3)cc2)COC1=O,0,0.6305971,1696 -103636,O=C1OCC2=C1C(c1ccc(F)cc1)c1cc3c(cc1N2)OCCO3,1,0.87275356,87 -103651,N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O,0,0.207306,19332 -103652,CCc1cc(=O)[nH]c(-n2[nH]c(-c3ccccc3)cc2=O)n1,0,0.22680785,17618 -103658,O=Nc1c2ccc[nH]c-2c2ccc([N+](=O)[O-])cc12,0,0.60109115,2133 -103669,CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1,0,0.47078678,4911 -103672,NC(N)=NC1=NC(=O)/C(=C/c2ccccc2-n2cccn2)S1,0,0.45143837,5474 -103684,O=C(NNC(=S)Nc1ccccc1)c1ccc2ncccc2c1,0,0.42047706,6390 -103691,O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)C1CC1,0,0.26445287,14657 -103697,Cc1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1,0,0.11578362,27100 -103699,CN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O,0,0.24966726,15771 -103724,S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1,0,0.32928753,10403 -103727,CC(CCc1ccccc1)NC(=O)CSc1ccccn1,0,0.23060027,17291 -103732,NC(=O)c1ccsc1NC(=O)c1ccc(N2CCCC2=O)cc1,0,0.19330378,20642 -103733,COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2,0,0.11503783,27153 -103734,Cc1[nH]c(=O)nc2c1CCC2,0,0.29919738,12206 -103735,CCc1nnc(NC(=O)Cc2c[nH]c3ccccc23)s1,0,0.36666557,8567 -103738,CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21,0,0.43527186,5934 -103746,Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CC2)o1,0,0.28747773,12977 -103751,O=C(NC1CCCCCC1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.14907917,24635 -103756,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](C)[C@@H]1CCCO,0,0.18158826,21705 -103758,O=C1CCCCC1Sc1nnc(Nc2ccccc2)s1,0,0.27780488,13672 -103761,CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0,0.10341603,27829 -103765,Cc1cc(NC(=O)CSc2nnc3ccccn23)no1,0,0.06363349,29229 -103766,O=C(N/N=C1\C/C(=N\NC(=O)c2ccncc2)c2ccccc21)c1ccncc1,0,0.48436326,4528 -103776,O=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(=S)s1,0,0.1360769,25671 -103814,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1,0,0.1304467,26098 -103820,O=C(CCC(=O)c1cccs1)NC1CCCCCC1,0,0.06497119,29209 -103821,Cc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1,0,0.28131986,13432 -103827,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2ccccc2n1,0,0.47442976,4813 -103830,COc1ccc2c(CC(=O)Nc3ccc(N4CCOCC4)cc3)coc2c1,0,0.3847978,7785 -103846,CSc1n[nH]c(/N=C/c2oc(O)c3ccccc23)n1,0,0.6462918,1486 -103853,O=C(N/N=C/c1ccco1)c1cccc(N2Cc3ccccc3C2)c1,0,0.6898735,1032 -103858,Cc1c(N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,1,0.23099583,17253 -103860,COC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1,0,0.24391058,16199 -103870,CC1(c2ccc(O)cc2)NC(=O)N(c2ccccc2)N1,0,0.49386197,4270 -103874,Oc1oc(C=Nc2ccc(F)cc2F)c2ccccc12,0,0.6595295,1336 -103884,O=C(CSc1nnc(-c2ccco2)o1)N1CCN(c2ccccc2)CC1,0,0.17665507,22152 -103889,CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCN(C)CC1)CCCC2,0,0.321472,10867 -103891,Cc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1,0,0.30190712,12035 -103894,Cc1cc(C(=O)NC2=NCCS2)c2ccccc2n1,0,0.4221442,6338 -103912,O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,0,0.246166,16035 -103920,O=C(COC(=O)c1ccc2ncsc2c1)NC(=O)NCc1ccccc1,0,0.28434384,13210 -103921,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.15362486,24235 -103924,CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO,0,0.14934157,24610 -103931,CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO,0,0.27066007,14194 -103960,O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCN1C(=O)CSC1=O,0,0.096809186,28163 -103981,O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,0,0.6198607,1852 -103992,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21,0,0.8530081,131 -103994,CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NCCc2ccccc2)c1=O,0,0.2197278,18223 -104011,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCC1,0,0.23147674,17208 -104021,CC(NC(=O)COC(=O)C1CSC2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2,0,0.14852068,24679 -104022,S=C(NCc1ccco1)NC1CCCc2ccccc21,0,0.44439876,5674 -104023,CC(C)CCN1CCC(N)=NC1=O,0,0.14106078,25289 -104031,Cc1cc(C(=O)NNC2CC(=O)N(c3ccc4ccccc4c3)C2=O)c(C)o1,0,0.38536832,7758 -104033,C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O,0,0.30574024,11796 -104040,O=C(c1ccc(F)cc1)C(Cc1ccccc1)N1CCCCC1,0,0.2610342,14941 -104047,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1,1,0.29713577,12310 -104049,CC(Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1CCc2ccccc21,0,0.31029132,11520 -104065,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cc(O)cc(O)c1,1,0.15361582,24238 -104079,Cn1c(SC2CCCCC2=O)nnc1-c1ccccc1F,0,0.2179979,18382 -104086,Cc1cnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1,0,0.16720179,22985 -104087,CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,0,0.258858,15096 -104094,O=C(NC1CCCC1)c1n[nH]c2ccccc12,0,0.29427406,12491 -104100,OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1,0,0.39273283,7443 -104102,O=c1c(-n2cncn2)c[nH]n1-c1cccc(Cl)n1,0,0.27590117,13818 -104103,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1,0,0.20414513,19620 -104106,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.18429193,21468 -104117,O=C1c2ccccc2C(=O)N1CCCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.19629124,20337 -104149,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O,0,0.30953786,11565 -104156,CC(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cnc2ccccc2n1,0,0.22628455,17657 -104157,O=C(CN1C(=O)C2CC=CCC2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.11253218,27320 -104161,O=C(O)C1C2CCCCC2=C2CCCCC2C1C(=O)c1ccccc1,0,0.19319196,20652 -104171,CC(C)c1ccc(/C=C2\C(=O)N(CCN3CCOCC3)C(=S)N2C)cc1,0,0.51631844,3724 -104175,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,0,0.19152117,20820 -104176,O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1,0,0.23788583,16683 -104177,O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1,0,0.15758188,23838 -104181,O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCC1CCCO1,0,0.109969646,27472 -104186,Cc1cccc(C)c1NC(=S)N1CCCN(C)CC1,0,0.23061872,17286 -104188,COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1,0,0.557566,2883 -104190,CC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1,0,0.15212949,24356 -104195,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)C1CC1,0,0.52985805,3417 -104207,O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCc2ccccc21,0,0.3123521,11399 -104208,O=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1,0,0.1494567,24595 -104223,S=c1[nH]nc(CN2CCCCC2)n1Cc1ccccc1,0,0.13315956,25910 -104229,Cc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1,0,0.18303178,21584 -104240,CC(C)CC1NC(=O)N(CCCCN2C(=O)c3ccccc3C2=O)C1=O,0,0.11448309,27201 -104243,Cc1sc2nc(CN3CCCCC3)nc(Nc3ccc4c(c3)OCCO4)c2c1C,0,0.44698116,5595 -104248,O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1ccccn1,0,0.42764103,6145 -104254,CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1,0,0.8694986,97 -104256,O=C(N/N=C\c1ccc(Oc2ccccc2)cc1)c1csnn1,0,0.5104606,3857 -104260,CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)c1ccccc1,0,0.29407156,12501 -104263,CN1CCN(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,0,0.58544695,2376 -104264,O=C(Cc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,0,0.24134618,16388 -104280,O=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1,0,0.33169112,10291 -104286,Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccco2)ncc1Cl,0,0.58389866,2401 -104289,O=C(COC(=O)C1=COCCO1)NC1CCCCCCC1,0,0.11141163,27391 -104294,O=C(NC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc2ccccc12,0,0.40945113,6797 -104295,O=C(CSc1cccc[n+]1[O-])NCC1CCCCC1,0,0.19213831,20753 -104296,CC1=C(C(=O)N(C)C)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1,1,0.14937954,24605 -104302,O=C(Nc1ccccc1N1CCOCC1)c1ccc2nc[nH]c2c1,0,0.4354023,5928 -104303,C/C=C/c1ccc(OCC(O)CN2CCCCCCC2)c(OC)c1,0,0.158478,23759 -104323,CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1,0,0.09668211,28171 -104324,CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.07408414,29007 -104329,CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)C1CCS(=O)(=O)C1,0,0.1554727,24047 -104333,CN(CC(=O)N1CCOCC1)C(=O)CSc1nc2ccccc2s1,0,0.038485397,29520 -104334,Fc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)CC2)cc1,0,0.40366277,7023 -104335,O=C(CN1CCNC(=O)C1)NCCc1ccc(Cl)cc1Cl,0,0.17753552,22075 -104337,Cc1cc(C)n2nc(C(=O)Nc3ccc4c(c3)CCC4)nc2n1,0,0.47311163,4844 -104338,Cc1c(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.24129644,16392 -104346,CC1CCCC(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)C1C,0,0.04314321,29492 -104352,O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1,0,0.5105357,3856 -104359,COCCn1c(NC(=S)NC(=O)C2CC2)cc(=O)[nH]c1=O,0,0.15851386,23756 -104371,CC(NC(=O)CN(C)Cc1cccs1)c1ccccc1,0,0.15454063,24137 -104373,Cn1nc(C(=O)NC2CCCc3ccccc32)ccc1=O,0,0.31894732,11023 -104381,CCNC(=O)NC(=O)COC(=O)C1CSC2(C)CCC(=O)N12,0,0.09920194,28045 -104395,[O-]/C(=C(\C(=S)Nc1ccccc1F)[n+]1ccccc1)c1ccc(-c2ccccc2)cc1,0,0.20376898,19646 -104398,CC(C)CN(C(=O)CN1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.16011517,23617 -104406,CC1CC1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1,0,0.12732998,26306 -104413,COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12,0,0.3348495,10111 -104416,CCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1,0,0.16000015,23626 -104424,Cc1cc(C)nc(NNC(=O)NC2CCCCC2)n1,0,0.2914487,12665 -104426,C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1,0,0.4905808,4376 -104433,Cc1cc2ccccn2c1C(=O)c1nc(NCc2ccccc2)ncc1Cl,0,0.601156,2131 -104437,O=C(COC(=O)C(c1ccccc1)c1ccccc1)NCc1ccco1,0,0.16002464,23625 -104438,C/C(=N\NC(=O)C1COc2ccccc2O1)c1cc2ccccc2o1,0,0.40161163,7094 -104442,COc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC,0,0.060488716,29304 -104445,O=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2,0,0.16041902,23588 -104447,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NC1CCCC1,0,0.095990784,28207 -104448,Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CCCC1,0,0.062266827,29257 -104451,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NC1CC1,0,0.08412957,28688 -104452,COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(NC(=O)c2cccs2)c1OC,0,0.2445664,16149 -104453,Cc1cc(C)n2nc(SCc3nnc(-c4ccccc4Br)o3)nc2n1,0,0.3139226,11314 -104457,O=C(NCCN1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.2038091,19641 -104458,O=C(NC(=S)Nc1ccc(Cl)cn1)C12CC3CC(CC(C3)C1)C2,0,0.4613704,5184 -104478,Cc1cc(C(=O)CN2C(=O)NC(CC(C)C)C2=O)c(C)n1-c1ccccc1F,0,0.19121468,20843 -104483,O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,0,0.045927905,29475 -104487,CC(NC(=O)COC(=O)c1ccc2ccccc2n1)C1CC2CCC1C2,0,0.0674625,29147 -104491,C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCCN(C)CC1,0,0.16067392,23569 -104508,COc1ccc2c(c1)CCCC21NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O,0,0.13561022,25706 -104520,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1,0,0.15574045,24017 -104524,CCn1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(=O)c2ccc(C)nc21,0,0.21712142,18456 -104535,CCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C,0,0.12394076,26575 -104543,Cn1c(N)c(C(=O)COC(=O)CC2CC3CCC2C3)c(=O)n(C)c1=O,0,0.13085037,26077 -104556,COc1ccc(OC(=O)CCc2c[nH]c3ccccc23)cc1,0,0.3796186,7994 -104560,COc1ccc(-n2c(O)c(C=NCC(c3ccco3)N3CCCC3)c3ccccc3c2=O)cc1OC,0,0.28723136,12992 -104567,CC(C)CC1NC(=O)N(CC(=O)NC2CCCc3ccccc32)C1=O,0,0.12008158,26815 -104570,Cc1ccnc2nc(C(=O)OCC(=O)NC(=O)NCc3ccco3)nn12,0,0.16078733,23553 -104573,CC(=O)Nc1ccc2c(CN3C(=O)NC(C)(c4ccc(C)cc4)C3=O)cc(=O)oc2c1,0,0.37335584,8263 -104582,Cc1cccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)C3c2ccccn2)c1,0,0.74178654,616 -104585,O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.18689783,21237 -104590,COc1ccc(-c2csc(C3=C(O)CN(CCCN4CCCC4=O)C3=N)n2)cc1OC,0,0.2967589,12332 -104600,Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)nc2n1,0,0.24930303,15803 -104603,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)OCCN1CCCCC1,0,0.31830013,11064 -104604,Cn1c(N)c(C(=O)COC(=O)CCC2CCCC2)c(=O)n(C)c1=O,0,0.14228627,25194 -104609,N#C/C(=C(/O)CSc1ccccn1)c1nc2ccccc2s1,0,0.43087026,6051 -104615,COc1cccc(/C=C(/C(=O)OCC(=O)NCC2CCCO2)c2ccccc2)c1,0,0.21530782,18617 -104622,O=C(CCCc1nc2ccccc2s1)NC1CCOC1=O,0,0.27529043,13872 -104626,CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O,0,0.14454156,25013 -104628,Cc1cc(C(=O)CSc2nncn2C)c(C)n1-c1ccccc1,0,0.12608542,26397 -104635,Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1,0,0.12594713,26409 -104636,O=C(N/N=C/C1CC=CCC1)c1cc(-c2cccnc2)nc2ccccc12,0,0.65409106,1389 -104639,COc1ccc(C/C(C)=N/NC(=O)C2COc3ccccc3O2)cc1,0,0.35959983,8920 -104644,CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,0,0.18810028,21112 -104646,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)C1CC1,0,0.29857352,12236 -104651,Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n[nH]1,0,0.28165543,13413 -104661,Cc1c(NC(=O)C(C)OC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.14927797,24617 -104665,CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,0,0.4372343,5874 -104669,O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2,0,0.6092234,2014 -104687,CN1CCN(NC(=O)CSc2ccc(Cl)cc2Cl)CC1,0,0.18655215,21263 -104692,O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccco1,0,0.19238345,20729 -104695,CC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1,0,0.22615612,17664 -104697,CCC1CCCCN1C(=O)CCn1ccnc1,0,0.2017498,19850 -104698,Cc1ccc2cccc(OCC(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.4936236,4279 -104700,O=C(CCC(=O)c1cccs1)NCc1ccncc1,0,0.041358016,29504 -104702,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1)c1cccs1,0,0.078288704,28884 -104703,COc1ccc(OC)c(-c2csc(NC(=O)C3=NNC(=O)CC3)n2)c1,0,0.5475767,3055 -104709,O=C(CN1C(=O)C2CCCCC2C1=O)OCC(=O)c1ccc(Cl)s1,0,0.14044493,25344 -104713,c1ccc(-c2cc(-c3nnco3)c3ccccc3n2)nc1,0,0.4365976,5889 -104726,Cc1ccc(-n2c(O)c(/C=N/c3ncn[nH]3)c3ccccc3c2=O)cc1,0,0.4255621,6213 -104728,Cc1c(-n2c(-c3ccccc3Cl)n[nH]c2=S)c(=O)n(-c2ccccc2)n1C,0,0.41808692,6476 -104731,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCOCC1,0,0.061951954,29270 -104738,O=C(CSc1nnc2ccccn12)N1CCc2ccccc21,0,0.12505738,26480 -104751,C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2o1,0,0.48635092,4491 -104762,Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1CCc1ccc(F)cc1,0,0.29876712,12222 -104763,COc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2,0,0.6012489,2127 -104764,COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)OCO4)n2)c1,0,0.53679466,3282 -104788,C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(N2CCOCC2)cc1,0,0.57627517,2543 -104792,O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCCCC1,0,0.5326011,3349 -104793,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,0,0.1198111,26835 -104795,C/C(=N\NC(=O)c1cccnc1)c1ccc(-n2ccnc2)cc1,0,0.4015551,7097 -104801,CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cn2)cc1,0,0.16530886,23146 -104809,C=CCn1c(C2CC2)n[nH]c1=S,0,0.09726539,28144 -104815,O=C(NN1C(=O)c2ccccc2C1=O)c1ccncc1,0,0.23046517,17299 -104818,c1csc(C2=NNC(=NC3CCCCC3)SC2)c1,0,0.38236904,7885 -104820,O=c1cc(CSc2nnc(NC3CCCCC3)s2)nc2sccn12,0,0.14983521,24565 -104829,O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1,0,0.31618094,11184 -104839,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC3CC3)ccc12,0,0.088104084,28537 -104842,Cc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-],0,0.18400964,21503 -104843,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.12653594,26366 -104855,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1CC1CCCO1,1,0.5771482,2529 -104858,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O,0,0.33380306,10162 -104863,Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccccc1,0,0.53040665,3405 -104864,Cc1ccc(/C([O-])=C(/C(=S)NCc2ccc3c(c2)OCO3)[n+]2ccc(N(C)C)cc2)c(C)c1,0,0.41981092,6409 -104870,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCc2ccccc2C1,0,0.20083143,19928 -104873,O=C(COC(=O)C1=COCCO1)NC(=O)c1ccc(OC(F)F)cc1,0,0.13310614,25914 -104876,COc1ccc(OCCC(=O)OCC(=O)NC2CCCCCCC2)cc1,0,0.12400053,26568 -104883,CCc1ccc(OP(C)(=O)Nc2cccnc2)cc1,0,0.22152452,18079 -104884,CN(Cc1ccccc1)C(=O)COC(=O)CCNC(=O)c1ccccc1Cl,0,0.067615844,29142 -104888,Fc1ccc(C(Nc2ccccn2)c2c[nH]c3ccccc23)cc1,0,0.31473726,11264 -104890,O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccco1,0,0.53548425,3304 -104896,CC1CCC/C(=N/Nc2nc3ccccc3s2)C1,0,0.34471604,9597 -104900,O=C(CC(c1ccccc1)c1ccccc1)Nc1nn[nH]n1,0,0.22098261,18124 -104904,O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Oc2ccccc2)cc1,0,0.11277856,27300 -104907,O=C(COc1ccc(OCc2ccccc2)cc1)NN=C1CCCC1,0,0.2705449,14201 -104915,c1ccc2nc(SCc3cn4ccccc4n3)cnc2c1,0,0.2140417,18733 -104920,Cc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C,0,0.45850673,5267 -104925,CCN(Cc1ccncc1)C(=O)CSc1ccc2ccccc2c1,0,0.15536353,24062 -104927,O=C1OCCC1Sc1nnc(-c2cccnc2)n1-c1ccccc1F,0,0.17634529,22185 -104930,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12,0,0.10600205,27696 -104931,c1ccc(Nc2nc(CSc3ncn[nH]3)cs2)cc1,0,0.20566913,19478 -104933,CC(=O)C1=C(O)CC(c2ccccc2)CC1=NCCc1ccccc1,0,0.4351195,5941 -104941,CC(=O)Nc1sc2c(c1C(c1ccncc1)N1CCOCC1)CCCC2,0,0.29301947,12563 -104950,COc1ccc(/C=N/N2CCOCC2)cc1OCc1ccccc1,0,0.16121846,23508 -104951,CC12CCC(C/C1=N/NC(=O)COc1ccccc1Cl)C2(C)C,0,0.3196303,10974 -104954,O=C(NN=C1CCCC1)c1ccccc1OCCOc1ccccc1,0,0.3757977,8158 -104958,Cn1nc(-c2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.50320286,4025 -104959,Cc1cccc2cncc(OCc3nnc(SC(F)F)n3C)c12,0,0.3010793,12084 -104964,O=c1c2ccccc2nc2c3ccccc3c(NCc3cccnc3)nn12,0,0.34794942,9459 -104967,O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1cccnc1,0,0.31103984,11477 -104968,CCOc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(C(=O)OC)o1,0,0.20021439,19988 -104970,O=C(Nc1nnc(C2CC2)s1)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1,0,0.20034327,19970 -104973,S=C(NN=C1CCN(Cc2ccccc2)CC1)NC1CCCCC1,0,0.5130604,3798 -104978,Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1,0,0.2220531,18022 -104980,Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1C,0,0.3407394,9810 -104981,CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1,0,0.26665166,14512 -104994,O=C(Nc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,0,0.5185343,3682 -104995,O=C(Cn1c(NCCO)nc2ccccc21)NCC1CCCO1,0,0.22148561,18083 -104996,O=C1CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CCN1,0,0.25226673,15574 -105005,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccnc1,0,0.221175,18111 -105013,O=C(N/N=C1\CCSc2ccc(F)cc21)c1cccnc1,0,0.3563677,9079 -105014,O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.28468943,13186 -105017,C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1,1,0.67871344,1150 -105027,CCOc1ccc(-n2c(O)c(/C=N/c3ccnn3Cc3ccncc3)c3ccccc3c2=O)cc1,1,0.33580878,10061 -105031,CC1(C)CC(=O)C(CC(=O)NC2CCCc3ccccc32)C(=O)C1,0,0.1719368,22561 -105036,Cc1noc(C)c1COc1cccc(C(=O)Nc2cccnc2)c1,0,0.4152954,6578 -105039,O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3,0,0.41732332,6508 -105041,Cc1noc(C)c1COc1cccc(C(=O)N2CCc3ccccc32)c1,0,0.53203845,3361 -105042,Cc1ccc2nc3c(c(C(=O)OC4CCOC4=O)c2c1)CCCC3,0,0.63064,1695 -105043,COc1cc(NC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c(OC)cc1NC(=O)c1ccccc1,0,0.1963106,20335 -105048,COc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1c(C)noc1C,0,0.48171017,4607 -105050,CCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.13108285,26058 -105058,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc2c(c1)OCCO2,0,0.113163166,27270 -105082,CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CC1,0,0.038584936,29518 -105087,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,0,0.28254554,13354 -105093,O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.36402246,8701 -105097,CCN(C(=S)NC(=O)C1CCCC1)C1CCCCC1,0,0.5525441,2973 -105103,CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl,0,0.19070913,20882 -105106,Cn1ccnc1C(=O)c1cc(SCC(=O)NC2CC2)nc2ccccc12,0,0.20697907,19351 -105113,O=C(COC(=O)c1cccs1)NCC1CCCCC1,0,0.12603407,26399 -105121,Cc1noc(C)c1/C=N/Nc1ccc2ccccc2n1,0,0.48444673,4526 -105124,S=C(NCCCN1CCOCC1)Nc1ccc(N2CCOCC2)cc1,0,0.34826878,9443 -105125,ClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21,0,0.76960325,436 -105131,CC(CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1ccnc1,0,0.1366837,25634 -105134,Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1C,0,0.18400942,21504 -105137,O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1,0,0.38089314,7941 -105143,Cc1noc(C)c1/C=N/Nc1ccccn1,0,0.58367234,2406 -105145,COCCOC(=O)c1c(NC(=O)CNCc2ccco2)sc(C(N)=O)c1C,0,0.18716484,21206 -105150,c1ccc(N/N=C2\CCCc3ccccc32)nc1,0,0.34035796,9831 -105151,CCN(CC(=O)NCc1cccs1)C(=O)CCc1c[nH]c2ccccc12,0,0.24040101,16463 -105159,O=c1c2ccccc2nnn1COc1cccc2ccccc12,0,0.40497997,6971 -105160,O=C(N/N=C/c1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12)c1cccnc1,1,0.5860375,2367 -105161,c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1,0,0.5568418,2897 -105162,O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC1CCCCC1,0,0.118085034,26948 -105174,C/C(=N\NC(=O)c1cccnc1)c1cc2ccccc2o1,0,0.42997515,6079 -105177,Cc1sc2nc(CN3CCCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.36741552,8535 -105182,Cc1noc(C)c1CN(C(=S)NC1CC2CCC1C2)c1ccccc1,0,0.28380325,13254 -105194,COc1ccc(-c2nc(NC(=O)c3nc4nccc(C)n4n3)sc2C)cc1,0,0.6365114,1608 -105198,COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1,0,0.32157043,10859 -105208,C=CCn1c(-c2cc3c(s2)CCC(CC)C3)n[nH]c1=S,0,0.13542885,25720 -105210,Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1,0,0.79722536,292 -105211,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)c1c[nH]c2ccccc12,0,0.6143099,1936 -105215,CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)CC1,0,0.21074231,19047 -105229,CCOC(=O)c1c(NC(=O)COC(=O)C2CC2C)sc(C)c1C,0,0.20195976,19828 -105239,Cc1ccc(/C=N/N2CCCCC2)o1,0,0.20445842,19593 -105241,CSCCC(C(=O)OC1CCOC1=O)N1C(=O)c2ccccc2C1=O,0,0.10675328,27651 -105246,CC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O,0,0.2587735,15100 -105248,O=C(OCn1nnc2ccccc2c1=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.12716594,26324 -105255,Cc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C,0,0.48904166,4427 -105283,O=C(CNc1ccccc1OC(F)F)N1CCc2ccccc21,0,0.24191593,16345 -105287,O=C(CSc1ccc2ccccc2n1)Nc1ccc(N2CCOCC2)cc1,0,0.3721505,8312 -105290,O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.3784844,8043 -105293,O=C(Nc1ccccc1N1CCOCC1)c1cc2c(s1)CCCCC2,0,0.47422057,4818 -105295,Cc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)n[nH]1,0,0.404252,7011 -105304,O=C(c1cc(Cl)nc2ccccc12)N1CCc2ccccc2C1,0,0.63432777,1642 -105305,Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1,0,0.41326734,6651 -105318,O=C(CCc1ccccc1)c1nnc(-c2ccccc2)o1,0,0.19360942,20606 -105320,Cc1c(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nc2ccccn12,0,0.68019855,1128 -105324,O=C(N/N=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.23281449,17104 -105336,Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NCc1ccccc1,0,0.63633025,1613 -105351,Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3CCCC3)cc2)n1,0,0.3914501,7498 -105358,COC(=O)c1ccc(CO/N=C/c2ccc(OC)cc2)o1,0,0.6014373,2122 -105361,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccc2c(c1)OCO2,0,0.7842034,367 -105364,CC(O)CNc1nc2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.22359866,17882 -105369,Cc1nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2s1,0,0.4725409,4855 -105377,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCS(=O)(=O)C1,0,0.20999748,19127 -105378,CC1N(C)c2cc(NC(=O)c3ccco3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C,0,0.38848665,7643 -105381,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(CN(C)C)c1-c1ccccc1,1,0.28044114,13485 -105389,O=C(N/N=C/c1ccsc1)c1ccccn1,0,0.43957853,5813 -105394,C/C(=N\NC(N)=S)C1C2C3CC4C5CC(C42)C1C53,0,0.4512144,5479 -105396,Cn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O,0,0.104799606,27762 -105397,CN1C(=O)C(O)(c2nnc(-c3ccccc3)o2)c2ccccc21,0,0.34367546,9638 -105400,O=C(CC1CC2CCC1C2)Nc1nc(-c2ccccn2)cs1,0,0.28216928,13378 -105401,CN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1,0,0.14472695,24997 -105404,Nn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1cccnc1,0,0.17108025,22646 -105406,CN=c1scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1,0,0.54373425,3142 -105413,O=C(CSc1ccc2ccccc2n1)NCc1ccc2c(c1)OCO2,0,0.27675456,13766 -105418,Cc1ccc(CN2C(=O)c3ccccc3NC23CCN(Cc2ccccc2)CC3)cc1,0,0.55016243,3014 -105425,Cc1c(Cl)cn2c(=O)cc(CN3CCN(c4ccccc4)CC3)nc2c1Cl,0,0.3803881,7963 -105429,O=C(NN=C1CCCC1)c1ccccc1OCc1ccc(Cl)cc1,0,0.40780765,6866 -105432,O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1,0,0.5296476,3422 -105437,Cc1cc(NC(=O)COC(=O)C2CCC2)no1,0,0.061223585,29291 -105440,N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccccc2)CC1,0,0.17254044,22500 -105447,O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1,0,0.2590227,15087 -105457,Cc1ccc(C(=O)OCc2c(C)noc2C)cc1NC(=O)c1ccco1,0,0.48997316,4402 -105459,C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2,0,0.51743156,3697 -105464,c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1,0,0.5136543,3781 -105478,CN(C)c1ccc([P+](=O)c2ccc(N(C)C)cc2)cc1,0,0.5143902,3767 -105487,CN1CCN(Cc2cn3cccnc3n2)CC1,0,0.10724661,27624 -105490,O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.26785484,14408 -105492,O=C(Cc1ccccc1)c1nnc(-c2ccccc2)o1,0,0.18422307,21479 -105493,O=C(CN1CCCC1)NC(=O)NC1CCCC1,0,0.26550806,14590 -105505,COc1cc(C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)C2CCCCC2)cc(OC)c1OC,0,0.08305898,28721 -105511,O=C(COC(=O)/C=C/c1cccs1)NC1CC1,0,0.102696955,27875 -105516,Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1,0,0.57522124,2564 -105519,O=C(NCC1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1,0,0.26739386,14451 -105520,O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.4696323,4947 -105521,COC(=O)CCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccn1,0,0.2045003,19589 -105525,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1cc2ccccc2o1,0,0.55276567,2969 -105537,COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O,0,0.16548021,23126 -105544,CN(C)CCN=Cc1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12,0,0.37644726,8122 -105546,Cc1nc2ccccc2c(=O)n1/N=C/c1cccs1,0,0.45511922,5362 -105551,O=C(c1ccc(F)cc1)N(C(=O)c1ccc(F)cc1)c1ncccn1,0,0.27181336,14113 -105556,NC(=O)C1CCN(CC(=O)NC2CCCc3ccccc32)CC1,0,0.21958824,18238 -105564,Cc1nnc(SCc2nc3ccccc3s2)n1N,0,0.20926014,19185 -105576,O=C(CCSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2,0,0.13417977,25835 -105577,Cc1cc(=O)oc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)ccc12,0,0.6328314,1668 -105583,COc1ccc(CCNC(=O)CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1,0,0.26588356,14565 -105585,O=C(/C=C/c1ccco1)NC1CCCC1,0,0.2926773,12579 -105587,O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccnc1,0,0.6277752,1731 -105590,CCOC(=O)C1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1,0,0.22906315,17422 -105598,Nc1nnc(SCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,0,0.11168591,27378 -105600,O=C(CN1CCCCCCC1)NC(=O)NC1CCCCC1,0,0.27551308,13851 -105602,CC1CC(OP(O)(=S)c2ccc(N(C)C)cc2NC(=O)c2cccs2)CC(C)(C)C1,0,0.27867767,13608 -105605,CCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C,0,0.52722377,3476 -105608,CC1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccco2)C1=O,0,0.2557415,15336 -105621,CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NC(C)c2ccccc2)c1=O,0,0.21885274,18314 -105627,CC1N(C)c2cc(NC(=O)c3cccs3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C,0,0.4508419,5488 -105630,CC1(C)C2CC=C(/C=N/NC(=S)Nc3cccnc3)C1C2,0,0.48482305,4519 -105638,Cc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F,0,0.26945326,14282 -105655,C/C(=N\NC(=O)c1nc2ccccn2c1C)c1ccco1,0,0.3955737,7336 -105656,COCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.21037093,19087 -105660,Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1,0,0.13724118,25594 -105683,c1ccc(CN2CCN(Cc3cn4cccnc4n3)CC2)cc1,0,0.12678424,26350 -105697,Nc1nnc(SCC(=O)OCC(=O)NC2CCCCC2)s1,0,0.08540628,28638 -105698,FC(F)(F)c1cnc(NNC(=S)Nc2cccnc2)c(Cl)c1,0,0.34123993,9778 -105702,CCc1ccc(C(=O)NNC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1,0,0.19656724,20308 -105708,O=C1CC(/C=C/c2ccncc2)=Nc2ccccc2N1,1,0.6339962,1645 -105721,C/C(=N\NC(=O)C1CC1)c1ccc2c(c1)OCCO2,0,0.2542216,15446 -105722,Cc1cnc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1,0,0.28708237,13007 -105728,O=C(NCc1ccc2c(c1)OCO2)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.2858354,13102 -105735,CCOc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1ccccc1,0,0.1502095,24528 -105741,CC1CCc2c(sc(NC(=O)COC(=O)C3CCCO3)c2C#N)C1,0,0.2664329,14525 -105747,S=c1nc(C2CCCCC2)n(-c2ccccc2)[nH]1,0,0.26977628,14259 -105748,CC(C1CC2CCC1C2)n1c(-c2ccco2)n[nH]c1=S,0,0.05680163,29361 -105750,Cc1ccc(CN2C(=O)c3ccccc3NC2c2ccccn2)cc1,0,0.65399367,1393 -105752,CCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1,0,0.26791182,14403 -105753,CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1,0,0.19239695,20728 -105755,Cc1cc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)no1,0,0.033971474,29536 -105765,Cn1c(N)c(C(=O)COC(=O)COc2ccc3ccccc3c2)c(=O)n(C)c1=O,0,0.08998919,28469 -105766,CCOC(=O)N1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1,0,0.47513616,4795 -105772,Cn1cccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1,0,0.15554212,24035 -105779,Cc1cc(C(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)c2ccccc2n1,0,0.30690295,11723 -105780,Nc1no[n+]([O-])c1-c1ccccc1,0,0.17022309,22713 -105785,Cn1cnnc1SCC(=O)NC1CCCc2ccccc21,0,0.11959432,26851 -105808,Cc1noc(C)c1COC(=O)CCCNC(=O)c1ccc(Cl)cc1,0,0.18416096,21487 -105809,COc1cc(C(=O)OCC(=O)N2CCCCC2C)ccc1OCc1c(C)noc1C,0,0.41864344,6444 -105810,Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1CCc1ccccc1,0,0.28003922,13519 -105811,Cc1csc(SCC(=O)NC(=O)C2CCCCC2)n1,0,0.1336315,25873 -105812,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1C1CCCCC1,0,0.18748128,21168 -105813,O=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.27415216,13938 -105814,COC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC2,0,0.2661339,14547 -105824,CN1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1,0,0.31213912,11415 -105828,O=C(Nc1nnc(C2CC2)s1)C1COc2ccccc2O1,0,0.28542462,13131 -105835,O=C(N/N=C1\CCCCc2ccccc21)c1ccccn1,0,0.328043,10485 -105836,Cc1ccc(SCCC(=O)OCC(=O)NCC2CCCCC2)cc1,0,0.17747068,22079 -105841,Cc1csc(=Nc2cccnc2)n1Cc1ccco1,0,0.32314157,10775 -105851,CCOC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC(C)C2,0,0.2527632,15531 -105858,Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NN1C(=O)c2ccccc2C1=O,0,0.13513613,25755 -105866,Cc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)NC3CCCC3)ccc12,0,0.17283148,22474 -105868,Cc1nnc(SCc2nnc(-c3cccs3)o2)s1,0,0.18059912,21795 -105874,CC1(C)C2CC=C(/C=N/NC(=S)NCCc3ccccc3)C1C2,0,0.46271595,5141 -105880,CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccn1,0,0.5508383,3001 -105884,CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCCC1)CCCC2,0,0.3218956,10843 -105886,C=CCn1c(C)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C,0,0.2398996,16511 -105898,CC(C)N(Cc1ccccc1)C(=S)NCCN1CCOCC1,0,0.14480641,24989 -105901,O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl,0,0.26961556,14274 -105906,O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1CCCO,0,0.31181303,11436 -105918,O=C(N/N=C/c1ccc[nH]1)c1ccc(COc2cccc3cccnc23)cc1,0,0.81631577,222 -105919,N#Cc1c2c(c(-c3ccccc3Cl)[nH]c1=S)CCCC2,0,0.63284504,1666 -105923,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1Cc1ccccc1,0,0.23547493,16883 -105925,CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21,0,0.22200792,18026 -105931,CC(=O)N1CCN(C(=O)c2cc(C)nc3ccccc23)CC1,0,0.2547122,15404 -105938,O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1Cl,0,0.122398645,26665 -105940,COC(=O)c1c(C)nsc1NC(=O)Oc1ccccc1,0,0.25673768,15261 -105988,Cc1c(NC(=O)CSc2nnc(-c3ccncc3)o2)c(=O)n(-c2ccccc2)n1C,0,0.15147895,24412 -105989,O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1ccco1,0,0.28123915,13438 -105997,Cc1cc(N/N=C/c2ccncc2)nc2ccccc12,0,0.6280757,1728 -106003,O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCCCN1CCCC1=O,0,0.10611647,27685 -106009,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccs1,0,0.14431699,25028 -106024,Cc1cc(C)nc(NC(=S)Nc2ccccc2)n1,0,0.38136417,7924 -106054,COC(=O)C1C(c2ccc(OC)cc2)C(C(=O)OC)S(=O)(=O)C(CCN2CCCCC2)S1(=O)=O,0,0.07825195,28888 -106056,CCOC(=O)N1CCC(=NNC(=O)NC2CCCCC2)CC1,0,0.20328024,19691 -106060,COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1,0,0.38169894,7914 -106061,c1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2,0,0.26833764,14363 -106070,NC(=O)C12CCCC(Br)(CCC1)C2,0,0.36674216,8563 -106072,CCN1CCc2nc(N)sc2C1,0,0.15067208,24486 -106076,O=C(NN=C1CCCCCCC1)c1ccc(F)cc1,0,0.36478597,8661 -106081,S=C(NCCc1ccccc1)NN=C1CCCCCC1,0,0.5818334,2449 -106085,CNP(=O)(Oc1ccccc1)OC12CC3CC(CC(C3)C1)C2,0,0.27164042,14119 -106087,O=C(N/N=C/C(c1ccccc1)c1ccccc1)c1ccccc1F,0,0.5294069,3429 -106089,CC1CCCN(c2ccc(C(=O)Nc3cccnc3)cc2[N+](=O)[O-])C1,0,0.29638663,12361 -106133,O=C(NCC1(N2CCCCC2)CCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.08582462,28611 -106137,Cc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)n1,0,0.37953022,7998 -106138,O=C(NC1CC1)c1ccc(-c2ccccc2)cc1,0,0.2878649,12943 -106146,[O-]/C(=C(\C(=S)NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1,0,0.1560257,23993 -106161,O=C(NC1=NCCS1)C1CCCCC1,0,0.267864,14407 -106174,O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)NCc1ccco1,0,0.24167529,16365 -106175,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc[n+]([O-])c1,0,0.1543401,24158 -106176,CC1CC1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.19922431,20072 -106177,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.1429968,25137 -106178,O=C(CSc1ncnc2ccccc12)c1cccs1,0,0.23696172,16757 -106183,c1cncc(-c2nc(NCCCN3CCOCC3)c3c4c(sc3n2)CCC4)c1,0,0.40804505,6858 -106186,O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1,0,0.5950782,2213 -106188,COCCn1c(-c2cccs2)csc1=Nc1cccnc1,0,0.34321412,9662 -106196,CCN(CC1COc2ccccc2O1)C(=S)NC1CC2CCC1C2,0,0.18534373,21377 -106208,COc1cc2c(cc1OC)CN(c1nc(-c3cccnc3)nc3ccccc13)CC2,0,0.72639453,720 -106213,Cn1c(SCC(=O)NC(=O)CN2CCCC2=O)nnc1-c1ccc(F)cc1,0,0.07898562,28862 -106216,S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1,0,0.25139785,15648 -106222,CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1,0,0.2300965,17335 -106223,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1,0,0.15906155,23708 -106225,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCCCC2)c(=O)[nH]c1=O,0,0.18356237,21540 -106232,Cc1cnc(C(=O)OCc2ccc(COC(=O)c3cnc(C)cn3)cc2)cn1,0,0.384818,7782 -106243,CN1/C(=C\C=N\NC(=O)c2cccnc2)C(C)(C)c2ccccc21,0,0.5415779,3186 -106246,O=C(CSc1nc2ncc(Cl)cc2[nH]1)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.093322866,28320 -106260,O=C(NCc1cccs1)C1CC1,0,0.20600453,19443 -106266,O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1,0,0.1479244,24723 -106267,CC(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O,0,0.43762162,5862 -106269,CN1CCN(/N=C/c2ccc(N(C)c3ccccc3)cc2)CC1,0,0.2139465,18743 -106275,CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCc1ccc(C(=O)OC)o1,0,0.3314303,10300 -106292,O=C(CCCSc1nnc(Nc2ccccc2F)s1)N1CCOCC1,0,0.07118288,29073 -106294,CC(=O)NCCNC(=O)c1oc2ccccc2c1CSc1ncn[nH]1,0,0.1690981,22809 -106296,CCOc1ccc(C(C)=O)cc1CN1C(=O)NC(C)(C2CC2)C1=O,0,0.11727561,26997 -106299,N#Cc1ccc(-c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2)cc1,0,0.2892419,12839 -106301,[O-]/C(=C(\C(=S)NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)s1,0,0.24070036,16444 -106307,CC(=O)c1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1,0,0.43491215,5948 -106309,Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CN2CCOCC2)n1,0,0.29580823,12389 -106316,O=C(N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1,0,0.49086058,4366 -106323,Cc1ccc2nc(NC(=O)COC(=O)c3ccncc3)sc2c1,0,0.21940762,18256 -106326,CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12,0,0.17936635,21921 -106333,c1cncc(-c2nc(N3CCOCC3)c3c4c(sc3n2)CCC4)c1,0,0.5621777,2803 -106350,CN1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1,0,0.23627932,16817 -106351,COc1ccccc1C(=O)OCc1ccc2sc(C)nc2c1,0,0.3371808,9975 -106359,O=C(COC(=O)CCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.1921331,20754 -106360,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1,0,0.5498504,3022 -106367,Cc1cnc(NC2=NCCC2)s1,0,0.20963001,19155 -106379,Cc1ccnc(NC(c2ccccn2)c2c(C)[nH]c3ccccc23)c1,0,0.7078469,870 -106380,c1ccc(COc2ccccc2CNC2CCCC2)cc1,0,0.22885679,17445 -106381,S=C(NCCc1ccccc1)NCC(c1ccco1)N1CCCCC1,0,0.27787262,13665 -106386,Cc1cc(C(=O)COC(=O)c2ccc(N)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.40446097,7000 -106391,O=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1,0,0.1666647,23030 -106395,Cc1nnc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1N,0,0.15469582,24120 -106402,O=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1,0,0.65502447,1376 -106407,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cccnc1Cl,0,0.26196113,14865 -106411,CN(C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1,0,0.15114504,24444 -106412,CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.29478607,12452 -106416,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1cccnc1,0,0.34676594,9507 -106418,O=C(COC(=O)Cn1cnc2ccccc21)NCCCc1ccccc1,0,0.11723425,27000 -106428,Cc1cc(C)nc(N/N=C/c2sccc2C)n1,0,0.62630665,1746 -106429,COCCN=C1NN=C(c2cc(C)n(CC3CCCO3)c2C)CS1,0,0.40576535,6935 -106431,CCN(C(=S)Nc1cccnc1)c1cccc2ccccc12,0,0.3960802,7321 -106435,CCOc1ccc(N=C2NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)cc1,0,0.730183,693 -106445,CC(CCc1ccccc1)NC(=S)NC(=O)c1ccco1,0,0.2755535,13846 -106448,O=C1CCC/C(=N\NC(=O)NC2CCCCC2)C1,0,0.31882462,11037 -106449,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2)cc1,0,0.3532205,9235 -106466,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCc3ccccc3)n2)n1,0,0.6258537,1752 -106467,CC1CCN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)CC1,0,0.12506358,26479 -106470,Cc1ncc([N+](=O)[O-])n1CCOC(=O)C12CC3CC(CC(C3)C1)C2,0,0.21317959,18811 -106472,C=CCn1c(C)cc(/C([O-])=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C,0,0.47626555,4758 -106473,Cc1cc(N/N=C2/CCCc3ccccc32)nc2ccccc12,0,0.52237517,3585 -106474,Cc1ccnc2nc(C(=O)OCC(=O)N3CCc4ccccc43)nn12,0,0.18043123,21813 -106481,NC(=S)NN=C(Cc1ccccc1)Cc1ccccc1,0,0.48746228,4465 -106484,Cn1c(N)c(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O,0,0.054911267,29387 -106490,CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1sccc1C#N,0,0.29008093,12766 -106503,Cc1cnc(C(=O)NC(C)CCc2ccccc2)cn1,0,0.22244602,17977 -106511,O=C(NCc1ccccc1)c1nc2ccccc2s1,0,0.3910325,7514 -106512,COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCS3,0,0.2535841,15487 -106513,O=C1CCN(C(=S)NCCc2ccccc2)CC1,0,0.28768262,12958 -106516,Cc1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.057749983,29351 -106523,O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1,0,0.19220178,20744 -106547,Cc1ccc(C(=O)N2CCc3ccccc32)cc1NC(=O)c1ccco1,0,0.4188467,6437 -106554,Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.27707663,13740 -106559,Cc1nc2ccccn2c1C(=O)NN=C1CCCC1,0,0.42998037,6078 -106565,O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NC1CCCC1,0,0.1625905,23372 -106569,CCOC(=O)C1=C2NC(=O)c3ccccc3N2C(=O)C1,0,0.30213976,12022 -106586,CC(=O)c1ccc(N=C2SCCCN2C(=O)C2CCCC2)cc1,0,0.1881264,21109 -106587,COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1,0,0.48133963,4624 -106588,S=C(NCc1ccccc1)NC1CCCc2ccccc21,0,0.33178258,10287 -106589,C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2,0,0.14964637,24582 -106604,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCCCC1,0,0.10124389,27942 -106609,CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C,0,0.2008758,19923 -106610,CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)N(C)C,0,0.32023102,10945 -106614,Cc1[nH]c2ccccc2c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.53816736,3256 -106619,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COc2cccc3cccnc23)cc1,0,0.6788147,1148 -106628,CCOC(=O)N1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,0,0.11318145,27268 -106650,Cc1c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12,0,0.19767609,20217 -106654,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.23589762,16849 -106658,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2c(c1)OCO2,0,0.18603913,21308 -106663,O=C(NC1CCCCCC1)c1ccc(OCC2CCCO2)cc1,0,0.2428845,16280 -106667,Cc1cc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)no1,0,0.07580826,28955 -106670,CSc1ncccc1C(=O)NC(C)C1CC2CCC1C2,0,0.15223645,24343 -106678,CC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1,0,0.28522658,13143 -106682,c1ccc2sc(NCC3CCCO3)nc2c1,0,0.2769502,13747 -106684,Cn1cnnc1SCC(=O)Nc1ccccc1Oc1ccccc1,0,0.12466012,26506 -106692,COc1ccc2c(c1)sc(=N)n2CC(=O)Nc1cc(C)cc(C)c1,0,0.37844354,8046 -106696,CC(=O)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1,0,0.40651718,6909 -106697,O=C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1,0,0.12904759,26196 -106701,O=C(CCn1ccnc1)Nc1ccc2ccccc2c1,0,0.33874828,9901 -106706,O=C(c1n[nH]c2ccccc12)N1CCCCC1,0,0.2075416,19313 -106713,CCOc1ccc(NC(=O)c2ccc(NCC(=O)N3CCCCCC3)cc2)cc1,0,0.22213675,18017 -106714,Cc1[nH]c2ccccc2c1/C=N/NC(=S)NCc1ccccc1,0,0.51177967,3824 -106736,O=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccco1,0,0.209482,19168 -106741,Cc1cccc(N2CCN(C(=O)c3cn4ccccc4n3)CC2C)c1,0,0.2775906,13693 -106750,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)c1ccncc1,0,0.6446496,1505 -106753,COCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c3c(c1)OCO3)n2Cc1ccccc1,0,0.23194966,17178 -106758,CC(C)CC1NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O,0,0.13819312,25524 -106769,O=C1CCC/C(=N\NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)C1,0,0.50915706,3886 -106775,CSc1nc2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2s1,0,0.40316364,7040 -106781,S=C(N/N=C/c1ccc2ncccc2c1)Nc1cccnc1,0,0.63724405,1601 -106783,C1CCc2nnc(C3CC3)n2CC1,0,0.18645133,21269 -106789,O=C(N/N=C/c1ccncc1)NC1CCCCC1,0,0.35860118,8972 -106794,Nc1nc(SCC(=O)Nc2cccnc2Cl)n[nH]1,0,0.2187077,18325 -106807,CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O,0,0.29136696,12671 -106826,COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccco1,0,0.15492187,24095 -106832,O=C(CSc1nnc(Cc2ccccc2)o1)NCc1ccc2c(c1)OCO2,0,0.08110812,28784 -106837,CN1CCN(C(=O)COc2ccc(Oc3ccccc3)cc2)CC1,0,0.15278123,24295 -106841,Cc1c(C(=O)NN2CCOCC2)oc2c1ccc1ccccc12,0,0.5692676,2679 -106847,Cc1cc(C)c2c(N)c(C(=O)NC3CCCC3)sc2n1,0,0.58094895,2464 -106848,CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1,0,0.34107673,9788 -106849,Cc1cc2nc(C(F)(F)F)cc(-c3cccs3)n2n1,0,0.46090356,5197 -106851,Cc1cc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(C)n1CC1CCCO1,0,0.28125802,13436 -106856,O=C(CNC(=O)C1CCCCC1)OCn1nnc2ccccc2c1=O,0,0.13810585,25533 -106858,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1n[nH]c(N)n1,0,0.2066789,19387 -106889,Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1,0,0.34403765,9623 -106896,Cc1nc2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2s1,0,0.1696596,22758 -106906,COc1cc(C2CC(c3cccnc3)=NN2c2ccc(F)cc2)cc(OC)c1OC,1,0.7737536,419 -106910,O=c1c(Cl)c(N2CCOCC2)cnn1-c1nc2ccccc2[nH]1,0,0.5332351,3337 -106913,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2,0,0.20333189,19685 -106925,Cc1c(C#N)c(NC(=O)CCl)n(Cc2cccs2)c1C,1,0.87330437,86 -106931,CC(C)(CNC(=O)C1CCCN1C(=O)c1cccs1)N1CCOCC1,0,0.1337063,25862 -106932,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1C,0,0.1327762,25937 -106936,C/C(=N\NC(=S)NCc1ccccc1)c1ccc2c(c1)OCCO2,0,0.33424056,10132 -106940,O=C1/C(=C/c2cccnc2)N=C2CCCCCN12,0,0.2325852,17125 -106949,Cn1c(/C=C/N(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O,0,0.43173003,6026 -106953,O=C(NNC1=NCCC1)C1CC1,0,0.13735074,25588 -106954,N#CCCN(Cc1cccnc1)C(=S)NCc1ccco1,0,0.28895733,12865 -106957,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1)c1cccs1,0,0.19833744,20165 -106976,N#CC1=CN(Cc2ccccc2)C=C(/C=N/Nc2ccccc2)C1,0,0.4786448,4695 -106977,O=C(NCCCn1ccnc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.25371942,15472 -106982,O=C(CSc1ccc2ccccc2c1)NCCCN1CCCC1=O,0,0.19414544,20557 -106985,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.25535873,15362 -106990,COc1ccc(CNC(=O)CCSc2ccc(F)cc2)cc1OC,0,0.1796898,21886 -106994,O=C(N/N=C/c1ccsc1)c1ccc2ccccc2n1,0,0.598945,2159 -106999,Cn1ncc(C(N)=O)c1NC(=S)NC(=O)c1ccc(Br)o1,0,0.14333238,25109 -107002,COc1ccc(-c2cc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1,0,0.54052156,3204 -107007,CCOC(=O)C1CC2CC(C1)CN(C(=O)C1CCCCC1)C2,0,0.258334,15137 -107012,Cc1cc(C)n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2n1,0,0.13896115,25471 -107017,N#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1,0,0.6301239,1703 -107025,COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2,1,0.34296584,9676 -107026,O=C(NC(=S)NC1CCCc2ccccc21)c1ccco1,0,0.39592326,7328 -107035,Cc1[nH]nc2c1C(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2,0,0.11630752,27065 -107042,O=C(COC(=O)/C=C/c1ccco1)NCc1ccc2c(c1)OCO2,0,0.27203774,14098 -107046,Cc1cc(C)n(-c2ccc(C(=O)NC3CCCCC3)cc2)n1,0,0.103668645,27818 -107056,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1,0,0.3191243,11015 -107065,CC1CCC(C(C)C)C(OP(=O)(Nc2ccccn2)c2ccccc2)C1,0,0.30046308,12117 -107066,Cn1cc(P(=O)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1,0,0.22011322,18190 -107078,CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C,0,0.3507954,9337 -107085,CCn1c(C)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21,0,0.316227,11182 -107087,Cc1ccnc(SCC(=O)c2cc3ccccc3o2)n1,0,0.26720437,14467 -107092,COc1ccc(-n2c(SCc3cn4c(C)cccc4n3)nc3ccccc3c2=O)cc1OC,0,0.29297617,12565 -107100,CC1CCCCC1NC(=O)/C=C/c1nc2ccccc2s1,0,0.30280283,11969 -107105,O=C(COc1ccccc1C(=O)Nc1ccccc1)NCCc1ccccc1,0,0.21075186,19044 -107111,O=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2,0,0.112007536,27355 -107120,COc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.08742256,28558 -107123,O=C(Cc1coc2cc3c(cc12)CCC3)OCC(=O)N1CCCC1=O,0,0.14921202,24620 -107124,Cc1nc2ccccc2n1CC(=O)OCC(=O)NC1CC1,0,0.09465521,28264 -107129,CC1(C)CSC(=NCc2ccccc2)N1,0,0.23016757,17329 -107150,CC12CCC(c3c(C(=O)N4CCOCC4)nn(-c4ccccc4)c31)C2(C)C,0,0.18406086,21498 -107155,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1,0,0.0827796,28732 -107159,CN1C=CC=C/C1=C1/N=C(c2ccccc2)OC1=O,0,0.39496994,7361 -107173,COc1ccc(-c2cc(C(=O)NNC3=NCCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1,0,0.72517246,732 -107174,Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.41357794,6644 -107176,CCOC(=O)C(=NCCCN1CCOCC1)NNc1cccc(C(F)(F)F)c1,0,0.20721273,19335 -107181,Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1,0,0.24765132,15920 -107183,Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=S)(N1CCOCC1)N1CCOCC1,0,0.21969935,18227 -107191,O=C(NCc1ccccn1)C(=O)C1C(=O)Nc2ccccc21,0,0.3238775,10713 -107196,Cc1ccc(C(=O)n2ncn(C)c2=S)cc1,0,0.21097073,19023 -107203,O=C(CSc1ncn[nH]1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.30442828,11877 -107208,O=C(CCCOc1ccccc1)OCn1nnc2ccccc2c1=O,0,0.2327932,17107 -107209,c1ccc(-c2nc(NCCCn3ccnc3)c3ccccc3n2)cc1,0,0.34719148,9487 -107220,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)N1CCOCC1,0,0.072859,29033 -107221,O=C(c1cccc(C(=O)N(c2ccccn2)C2CCCCC2)c1)N(c1ccccn1)C1CCCCC1,0,0.2921279,12617 -107230,O=C(NC(c1ccccc1)c1ccccc1)N1CCOCC1,0,0.12954827,26158 -107234,O=C(NC(=S)NCCCN1CCOCC1)c1ccco1,0,0.28447223,13203 -107248,CCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1,0,0.23107493,17244 -107260,O=[N+]([O-])c1ccc(N2CCCC2)c2ccncc12,0,0.34497857,9583 -107266,CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2,0,0.3823127,7888 -107267,Cc1ccc(C(=O)NC(C)C(c2cccs2)N2CCCC2)s1,0,0.13592465,25683 -107278,COc1ccc(/C=C(\C#N)C(=O)OC2CCOC2=O)cc1,0,0.3328698,10211 -107281,Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1,0,0.20182021,19843 -107287,CN(C)c1ccc(P(=O)(CC(=O)N/N=C/c2ccc(C#N)cc2)OCCCl)cc1,0,0.80610573,255 -107295,O=C(COCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.14276075,25158 -107308,CC1CCCCC1N=C1NC(C)(C)CS1,0,0.28363222,13270 -107314,CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)C1CCS(=O)(=O)C1,0,0.095255814,28235 -107316,O=C1CN(C(=O)COC(=O)CCCOc2ccccc2)c2ccccc2N1,0,0.18982027,20961 -107322,CP(=O)(OCCOc1ccccc1)OCCOc1ccccc1,0,0.36550197,8622 -107326,O=c1cc(CN2CC(O)Cc3ccc4ccccc4c32)nc2sccn12,0,0.4407026,5780 -107328,N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O,0,0.49698183,4170 -107330,Cc1cc(=O)oc2cc(OC(=O)c3cncc(Br)c3)ccc12,0,0.5463396,3080 -107331,C=CCn1c(SCC(=O)NC2CC2)nc2sc(CC)cc2c1=O,0,0.24194431,16343 -107332,CN(C(=O)CSc1nncc2ccccc12)C1CCCCC1,0,0.18352945,21544 -107352,O=C(NC(=S)/N=C1/CCN(c2cccc(C(F)(F)F)c2)N1)c1ccccc1,0,0.48851582,4445 -107354,Cc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1,0,0.34524187,9571 -107356,O=S1(=O)CCC(n2ncc3c2/C(=C/c2ccccc2)CC3)C1,0,0.4902363,4390 -107366,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CC1,0,0.07379349,29014 -107370,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccn1,0,0.29575288,12391 -107372,Cc1nc2ccccc2nc(C)c1=NOCC(=O)N(c1ccccc1)C(C)C,0,0.54204905,3171 -107375,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC2)n1,0,0.24598408,16048 -107376,COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCO2)cc1,0,0.18785729,21135 -107380,COc1ccc(/C=C/C(=O)NCCC(=O)N2CCCN(C)CC2)cc1,0,0.04562052,29477 -107381,O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl,0,0.08628903,28601 -107409,CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.072546884,29040 -107418,O=C(COC(=O)c1ccncc1)NCCCc1ccccc1,0,0.103843905,27810 -107424,N#C/C(=C(/O)COC(=O)c1cccnc1Cl)c1nc2ccccc2[nH]1,0,0.53408456,3318 -107427,O=C1COc2ccc(C(=O)COC(=O)CNC(=O)C3CCCCC3)cc2N1,0,0.1444409,25017 -107434,O=C(Nc1ccccc1N1CCCCC1)c1cnccn1,0,0.2965142,12353 -107436,O=C1COc2ccc(C(=O)COC(=O)Cc3ccsc3)cc2N1,0,0.21111298,19008 -107439,CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.33047596,10336 -107441,CC(Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1)c1ccccc1,0,0.54378486,3139 -107450,COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CC4C=CC3C4)C2=O)cc1,0,0.44705576,5591 -107451,O=C(Nc1nc2ccccc2[nH]1)C1CCCC1,0,0.32382903,10715 -107457,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCO1,0,0.16294752,23342 -107458,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SCC(=O)N1CCCC1,0,0.090205066,28461 -107459,O=C1CCC(C(=O)Nc2nnc(C3CC3)s2)=NN1,0,0.26202574,14858 -107461,O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1,0,0.3080385,11649 -107465,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)C1CCCCC1,0,0.18674771,21250 -107468,O=C(CCNC(=O)c1ccco1)Nc1ccc(N2CCOCC2)cc1,0,0.09013943,28464 -107485,Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1CC1CCCO1,0,0.26528066,14606 -107501,c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1,0,0.6027354,2099 -107506,Cc1cc(C)nc(N/N=C/c2ccc3c(c2)OCCO3)n1,0,0.68025035,1127 -107507,CC(=O)c1ccc(OC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,0,0.19053875,20903 -107509,S=C(NCc1ccccc1)NNc1nc2ccccc2[nH]1,0,0.3711252,8351 -107510,Cc1ccc(C(=O)NCC(=O)OCC(=O)NCCc2ccccc2)s1,0,0.09568001,28220 -107530,c1csc(-c2nnc(N3CCOCC3)c3ccccc23)c1,0,0.22734323,17574 -107531,CN(C(=O)COc1ncnc2c1cnn2-c1ccccc1)C1CCCCC1,0,0.26751566,14438 -107539,Cc1cc(C(=O)OCC(=O)NCc2cccs2)c2ccccc2n1,0,0.2751447,13878 -107543,Cc1cc(NC(=O)COC(=O)c2ccco2)no1,0,0.043819703,29488 -107544,COc1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1F,0,0.2412218,16396 -107547,Cc1c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14304475,25128 -107552,O=C(OCc1ccc(COC(=O)c2cccnc2Cl)cc1)c1cccnc1Cl,0,0.4602818,5215 -107553,O=C(NCc1ccncc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.18709007,21211 -107565,Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccn2)CC1,0,0.43914434,5828 -107566,c1ccc(-c2nnc(NC3=NCCC3)o2)cc1,0,0.19787537,20203 -107572,O=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1,0,0.33226347,10251 -107578,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cncc(Br)c2)cc1OC,0,0.527614,3468 -107586,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)C2CCCCC2)cc1OC,0,0.27307448,14024 -107590,CN1CCN(CCC(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)CC1,0,0.25376564,15468 -107597,O=C(CSc1ncccn1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.14711484,24797 -107601,O=C(CSc1nnc2ccccn12)NC(=O)Cc1ccccc1,0,0.099923424,28005 -107605,Cc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2n1,0,0.15590239,24007 -107607,O=P(Nc1ccccn1)(c1cccc2ccccc12)c1cccc2ccccc12,0,0.81304103,239 -107609,C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1,0,0.55740577,2885 -107616,Cc1nc(SCC(=O)Nc2cccnc2Cl)nc(C)c1C,0,0.3068487,11729 -107619,CCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2C1=O,0,0.43360722,5982 -107626,CCN(CC)P(=S)(c1c(C)nc2ccccn12)c1c(C)nc2ccccn12,1,0.5585272,2857 -107629,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C)CC1,0,0.28306845,13314 -107632,CN=C(c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S,0,0.55573016,2919 -107635,O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1,0,0.3159942,11191 -107642,CC1CCN(CC(=O)NCc2ccco2)CC1,0,0.20828338,19265 -107657,O=C(/C=C/c1ccc2c(c1)OCO2)NCc1cn2cc(Cl)ccc2n1,0,0.3891286,7612 -107666,Cc1ccc(S(=O)(=O)CCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.34338677,9655 -107669,CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,0,0.1550955,24081 -107672,COc1ccc2c(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)coc2c1,0,0.32885876,10432 -107673,Nn1cc(-c2ccccc2)nc1SCC(=O)NCCc1ccccc1,0,0.15620744,23974 -107674,Cc1ccc(Nc2nc(COC(=O)C3CC3)cs2)cc1,0,0.22861448,17468 -107679,Cc1noc(C)c1COc1ccc2ccc(=O)oc2c1,0,0.37527606,8186 -107683,CC1(C)CC=C(NNC(=O)c2cccnc2)C(=O)C1,0,0.13025162,26109 -107685,O=C(N/N=C/c1ccc(OCC2COCCO2)cc1)c1ccc(Br)cc1,0,0.62680036,1742 -107692,O=C(NC1CCS(=O)(=O)C1)NP(=S)(Oc1ccccc1)Oc1ccccc1,0,0.20812126,19279 -107694,Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1,0,0.5598655,2832 -107703,COc1ccc(CC(=O)Nc2nc(-c3ccncc3)cs2)cc1,0,0.3284474,10457 -107709,CC(NC(=O)COC(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2,0,0.14171407,25231 -107713,O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2ccccc2n1,0,0.32068115,10912 -107715,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccccc1)CC2,0,0.22393292,17845 -107716,CCOC(=O)/C(=N\Nc1ccccc1)N1CC1,0,0.20055489,19952 -107726,CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.2367313,16776 -107728,COC(=O)c1ccc(C(NC(=O)c2cccnc2)NC(=O)c2cccnc2)cc1,0,0.18595807,21319 -107736,Cc1c(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.25700483,15246 -107746,CCCCNC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1,0,0.20404878,19627 -107760,Nc1nc(-c2ccccc2)c(N=Nc2cccnc2)s1,0,0.31889164,11032 -107777,Cc1ncsc1CCOC(=O)c1ccc(Cl)cc1,0,0.4247354,6241 -107778,c1ccc2sc(NN=C3CCCCCC3)nc2c1,0,0.3608261,8862 -107784,CC(CCc1ccccc1)NC(=O)CNC(=O)COc1ccccc1,0,0.2015759,19866 -107798,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2CCOC,0,0.23525265,16903 -107806,O=c1nc2n(c3ncccc13)CCCCC2,0,0.16334477,23302 -107811,CN1CCC(N(C)C(=O)c2cc(=O)c3ccccc3o2)CC1,0,0.19625413,20340 -107813,CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCOc2ccccc2)c1C,0,0.23980963,16515 -107818,O=C(NC1CCCC1)c1ccccc1OCc1ccccc1,0,0.24090858,16424 -107826,O=C(CSc1nnc(-c2ccncc2)o1)N1CCc2ccccc2C1,0,0.15184464,24386 -107830,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1C,0,0.6510134,1428 -107832,c1ccc(-c2cc3c(N4CCCC4)ncnc3s2)cc1,0,0.5136543,3782 -107839,O=C(N/N=C/c1ccncc1)c1ccc(COc2cccc3cccnc23)cc1,0,0.7716819,427 -107842,O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc[n+]([O-])cc1,0,0.5671908,2715 -107845,O=C(CSc1cccc[n+]1[O-])N1CCCCCC1,0,0.12704241,26332 -107853,O=C1NC(Cc2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.28532565,13133 -107859,Cn1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21,0,0.15016921,24532 -107861,COCCN1C(=O)CS/C1=C(/C#N)C(=O)NCc1ccco1,0,0.18814766,21103 -107863,Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1,0,0.2793434,13557 -107871,O=C(/C=C/c1ccco1)N(c1ccccn1)c1ccccn1,0,0.5974083,2179 -107874,O=C(NCc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.34306195,9668 -107875,O=C(NCC1CCCO1)c1cc2c(s1)CCC2,0,0.31681395,11142 -107877,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC1CC1,0,0.12330087,26619 -107890,O=S(=O)(c1ccccc1)c1nc(NC2CC2)sc1Cl,0,0.2024584,19774 -107891,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCC1,0,0.66254514,1304 -107895,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCN1C(=O)C2CCCCC2C1=O,0,0.1032611,27846 -107896,Nc1ccccc1Nc1cc(-c2ccccc2)[nH]n1,0,0.55445296,2945 -107900,Cc1ccc(NC(=O)CN(C)C(=S)NC2CC2)cc1,0,0.2113431,18988 -107902,O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ncc(Cl)cc1Cl,0,0.13523573,25741 -107908,CC(=O)N=Nc1[nH]c(N)c2ccccc12,0,0.37915277,8021 -107912,Cc1cc(C)nc(N/N=C/c2c(C)oc3ccccc23)n1,0,0.78661656,356 -107917,O=C(COc1ccccc1C(=O)NCc1ccccn1)Nc1ccc(Br)cc1,0,0.16653755,23039 -107924,CN1CCC(N(C)C(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1,0,0.29949287,12188 -107929,CC(C)=N/N=c1\scc(C)n1Cc1ccco1,0,0.25024176,15724 -107930,O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCCCC1,0,0.66254514,1305 -107936,[O-]/C(=C(\C(=S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1,0,0.17686665,22135 -107941,CC1(C)CC(=O)C(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1,0,0.076816365,28924 -107942,CCOC(=O)c1sc(NC(=O)CNCc2cccnc2)c(C(=O)OCC)c1C,0,0.22962195,17379 -107948,CC1(C)NC(=O)N(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)C1=O,0,0.18898423,21030 -107956,O=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1,0,0.2208502,18131 -107961,O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccco1,0,0.38789627,7665 -107970,Cn1cnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.09416025,28290 -107980,O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCC2,0,0.4962507,4192 -107981,CC(C)CCN(C(=S)NC(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2795238,13547 -107984,O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCO2,0,0.13014968,26121 -107986,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1,0,0.2451996,16097 -107987,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCC1,0,0.2451996,16098 -107989,Cc1c(NC(=O)C(C)OC(=O)CC2CC3CCC2C3)c(=O)n(-c2ccccc2)n1C,0,0.11929658,26874 -107992,O=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21,0,0.1546504,24127 -107995,O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccn1,0,0.5173019,3701 -108013,CN1/C(=C\C(=S)Nc2ccccc2)C(C)(C)c2ccccc21,0,0.47594544,4767 -108023,O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC(=O)NC1CCCCC1,0,0.35354728,9224 -108033,CC1(C)Cc2c(sc(/N=C/N3CCCCCC3)c2C#N)C(C)(C)N1,0,0.33919793,9875 -108038,CCOC(=O)C1CCN(CC(O)COCc2cccs2)CC1,0,0.178803,21975 -108040,O=C(NC1CCCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.5598186,2835 -108046,O=C(c1cccc(Oc2ccccc2)c1)N1CCN(c2ccccn2)CC1,0,0.33934158,9868 -108049,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccco1,0,0.40558815,6940 -108051,Cc1cc(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.18938988,20994 -108077,Cc1noc(C)c1COC(=O)C(c1ccccc1)c1ccccc1,0,0.31843656,11060 -108084,Cc1cc(N2CCN(C)CC2)nc(=S)[nH]1,0,0.19568156,20404 -108088,CC1=Nc2ccc3ccccc3c2C1(C)C,0,0.54206437,3169 -108107,Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.1443393,25027 -108112,Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3746989,8208 -108118,Cc1cc(C(=O)COC(=O)c2ccncc2)c(C)n1Cc1ccco1,0,0.24386056,16205 -108130,O=C(/C=C/c1cccs1)NC1CC1,0,0.14772585,24744 -108135,CCCCCC1=CCC/C1=N\NC(=O)c1ccc2c(c1)OCO2,0,0.38030258,7967 -108138,Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(=O)n(C)c1=O,0,0.23250104,17140 -108146,c1ccc2oc(-c3csc(NCC4CCCO4)n3)cc2c1,0,0.37599006,8149 -108155,COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C,0,0.09671924,28169 -108162,CN(C(=O)c1ccc(Cl)nc1)C1(c2ccccc2Cl)CCCCC1=O,0,0.42906561,6102 -108168,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccnc2)cc1,0,0.6231686,1800 -108172,O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccncc1,0,0.5371881,3273 -108175,COc1ccc(C(=O)Sc2nncc3ccccc23)cc1,0,0.32050943,10927 -108183,CC1CCCN(C(=O)COc2ccc(-c3ccccc3)cc2)C1,0,0.14632228,24864 -108187,O=C(c1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1,0,0.1821933,21652 -108195,O=C(NC1=NCCCCC1)c1cccc2ccccc12,0,0.4186889,6442 -108198,Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC(C)C2C)s1,0,0.0863905,28597 -108216,O=C(OCC(=O)c1ccc[nH]1)c1ccc2ccccc2n1,0,0.1725777,22496 -108220,O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccco1,0,0.37912157,8023 -108224,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1CCCO1,0,0.17237407,22513 -108247,COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1N1CCOCC1,0,0.35353744,9225 -108250,CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C,0,0.35333976,9231 -108251,CCN(CC)c1nc(C)c(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)s1,0,0.76544297,464 -108253,COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1,0,0.29153022,12661 -108259,Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12,0,0.17889556,21964 -108260,O=c1cc(CN2CCCc3ccccc32)nc2sccn12,0,0.34499076,9581 -108263,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnccn2)nc1C,0,0.18539786,21370 -108287,O=C(N/N=C/c1ccc2ncccc2c1)c1ccco1,0,0.6605077,1325 -108289,COC(=O)c1ccccc1-n1cccc1C(=O)NP(=O)(N1CCOCC1)N1CCOCC1,0,0.21159957,18959 -108293,O=C(OCC(=O)N1CCCC1=O)C1COc2ccccc2O1,0,0.12392949,26578 -108301,O=C1NC2(CCCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O,0,0.16809472,22895 -108304,O=C(CCSc1ccccc1)NC(=O)COC(=O)C1CCCCC1,0,0.13998803,25383 -108306,C(=N/NC1=Nc2cccc3cccc1c23)\c1cccnc1,0,0.62107456,1829 -108320,S=C(NCCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.44391376,5689 -108327,CC1(C)CC(=O)C(N=Nc2cc3c(cc2[N+](=O)[O-])OCCO3)=C(O)C1,0,0.2931854,12550 -108331,COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1,0,0.5556926,2920 -108332,Cc1ccsc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11838204,26930 -108335,COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)cc2OC)cc1,0,0.067088515,29154 -108337,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)CCC2=O)cc1,0,0.5146211,3761 -108340,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cn1N,0,0.15125354,24429 -108355,COc1ccc(/C=N/OCC(=O)N2CCCC2)c(OC)c1,0,0.24438545,16158 -108356,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O,0,0.31806502,11076 -108358,O=C(Cc1c[nH]c2ccccc12)NCc1ccco1,0,0.31145772,11457 -108369,CCOC(=O)c1c(C)[nH]c(C2=NNC(=NC3CC3)SC2)c1C,0,0.6677694,1254 -108372,O=C(NN=C1CCCC1)C1COc2ccccc2O1,0,0.34108537,9785 -108400,CN1/C(=C/C(=S)NC(=O)C2CCC2)C(C)(C)c2ccccc21,0,0.3345401,10120 -108409,O=C1CCCC(=O)C1Sc1ccc(Cl)cc1,0,0.28284812,13333 -108410,Cc1c(NP(=O)(c2ccc(Br)cc2)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C,0,0.47428474,4816 -108412,CC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C,1,0.25216308,15581 -108415,Cc1cc(C)nc(NNC2=CC(=O)CC(C)(C)C2)n1,0,0.2199191,18204 -108418,Cc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1,0,0.16752028,22948 -108428,C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1,0,0.8186809,215 -108433,O=C(CCCc1nc2ccccc2s1)NCc1cccnc1,0,0.25317943,15506 -108434,CC(C)N(Cc1ccccc1)C(=O)CSc1nccn1C,0,0.11112663,27408 -108435,O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2,0,0.18680084,21244 -108453,N#C/C(=C(/O)c1cccs1)c1nnc2n1CCCCC2,0,0.1597044,23652 -108458,OC1(c2ccccc2Cl)NN=C2CCCCCN21,0,0.2624254,14823 -108459,CC12COC3(P(=O)(c4ccccc4)c4ccccc4)CC1CCC23CP(=O)(c1ccccc1)c1ccccc1,0,0.30418286,11895 -108461,O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.25430465,15436 -108467,N#Cc1cc2cc3ccccc3nc2n2c(=O)c3ccccc3nc12,0,0.73100483,689 -108473,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)NC1CC1,0,0.14554425,24931 -108475,O=C(NCCCn1ccnc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.37683082,8107 -108476,COc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2,0,0.5173235,3700 -108478,O=S(=O)(c1ccccc1)c1nc(NCc2cccnc2)sc1Cl,0,0.27577427,13824 -108479,CC1CCCC(NC(=O)COC(=O)CCSc2ccccc2)C1C,0,0.1091976,27511 -108482,Cn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O,0,0.11719036,27003 -108485,CN1CCCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.13507266,25758 -108502,O=C(NC1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3,0,0.20434414,19601 -108503,FC(F)(F)c1cc(-c2cccs2)nc2nc(N3CCOCC3)sc12,0,0.5134827,3786 -108509,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C)C(=O)N1CCCC1,0,0.52202797,3592 -108511,CC1=CCCC(C)(C)C1/C=C/C(C)=N/NC(=O)c1ccncc1,0,0.28554416,13120 -108515,O=C(Cc1cccc2ccccc12)NN1C(=O)CSC1=S,0,0.17408454,22366 -108522,Cc1ccccc1-n1nc(-c2cccnc2)cc1C(=O)N/N=C/c1ccncc1,0,0.4748948,4803 -108533,S=C(Nc1cccnc1)Nc1cccc2cnccc12,0,0.38028163,7971 -108549,O=C1CCN(C(=S)NCc2ccccc2)CC1,0,0.25159678,15636 -108552,O=C(NP(=O)(N1CCCC1)N1CCCC1)C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1,0,0.6643503,1289 -108562,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCc1ccccc1,0,0.11647001,27051 -108564,COc1ccc(NC(=S)NC2CCCCC2)cn1,0,0.45912677,5250 -108567,N#C/C(C(=S)Nc1ccccc1)=C1/NN=C(N2CCOCC2)N1c1ccccc1,0,0.33096287,10322 -108573,O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1,0,0.7637569,470 -108575,N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1,0,0.27337113,14006 -108576,Cc1cc(C)n(-c2ccc(C(=O)N3CC(C)OC(C)C3)cc2)n1,0,0.05847717,29340 -108577,S=C(NCCc1ccccc1)Nc1cccc2cnccc12,0,0.37703758,8101 -108583,O=C(OCCOc1ccc(Br)cc1)c1ccc(Cl)nc1,0,0.3542502,9193 -108584,O=C(NCc1ccccn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.2322625,17158 -108593,O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)CCCCC2,0,0.22109804,18118 -108596,O=C(COC(=O)/C=C/c1ccc(Br)o1)NCCCN1CCCC1=O,0,0.13649999,25649 -108600,CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O,0,0.15710747,23895 -108601,COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)N2CCCCC2C)cc(C#N)c1=O,0,0.14617668,24877 -108602,CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCC2)c2ccccc21,0,0.27661732,13770 -108605,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1,0,0.81796145,219 -108608,O=C1CCC(C(=O)Nc2cccc(Oc3ccccc3)c2)=NN1,0,0.32073066,10908 -108609,O=C(NN=C1CCCCCCC1)c1ccc2ccccc2n1,0,0.5131926,3793 -108615,CCc1nc2ccccc2c(C(=O)OC2CCCCC2=O)c1C,0,0.3997246,7175 -108616,CN1CCCNc2nc3ccccc3nc21,0,0.22167403,18066 -108621,CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.122339524,26672 -108622,Cc1ccc2nc(NCc3ccccc3)c(C=NCc3cccnc3)c(=O)n2c1,0,0.35877874,8963 -108626,COc1ccc(/C=C2\N=C3CCCN3C2=O)cc1,0,0.44637322,5608 -108630,CC(=O)N1CCN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)CC1,0,0.12335605,26614 -108639,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12,0,0.36080122,8864 -108646,COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1,0,0.33398676,10148 -108655,O=C(CN1CCOCC1)Nc1ccc2c(c1)CCC2,0,0.14606409,24890 -108656,CC(C)N(Cc1ccccc1)C(=O)Cn1c(=O)cnc2ccccc21,0,0.08399535,28691 -108661,COc1ccc(CNC(=O)CSc2ncnc3ccccc23)cc1OC,0,0.18931517,21002 -108684,CN1C(=S)N2CCCN2C1c1ccccc1,0,0.15993233,23631 -108688,O=C(CSc1nnc2n1CCCCC2)Nc1ccc(N2CCOCC2)cc1,0,0.108555645,27546 -108690,O=C(NC1CCCc2ccccc21)c1cn2ccccc2n1,0,0.4019926,7080 -108692,Cc1ccc(-c2nc(NCC3CCCO3)sc2C)cc1,0,0.38124225,7927 -108706,S=C(NCc1ccccc1)Nc1ccc2cn[nH]c2c1,0,0.29426327,12493 -108712,CCOC(=O)N1CCN(C(=S)NC(=O)C2CCCC2)CC1,0,0.22845617,17483 -108713,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCCO2,0,0.28664786,13046 -108714,O=C(COC(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12)NC(=O)NC1CCCC1,0,0.15055697,24500 -108728,CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C,0,0.36603203,8601 -108740,COc1cc(C(=O)N2CCc3ccccc32)ccc1OCc1c(C)noc1C,0,0.46922523,4960 -108747,O=C(NC1=NCCS1)c1cc(-c2cccs2)nc2ccccc12,0,0.58966833,2309 -108750,COCCn1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc(=O)[nH]c1=O,0,0.25278443,15529 -108755,CC1C/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)C1,0,0.33974218,9852 -108758,Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1,0,0.18342525,21557 -108761,Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1,0,0.15735221,23865 -108764,CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C,0,0.25838187,15131 -108766,Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(=O)n(C)c1=O,0,0.103455655,27827 -108771,Cn1cccc1/C=N/N1CCN(c2ccccc2)CC1,0,0.24947482,15790 -108775,Cc1cc(C(=O)Nc2ccc3nc(C)sc3c2)c2ccccc2n1,0,0.5661602,2738 -108783,O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1,0,0.8274336,191 -108790,Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1,0,0.4676774,5000 -108800,O=C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0,0.15541902,24050 -108809,Cc1ccc(N2CCN(/N=C/C3=C(N4CCOCC4)/C(=C\c4ccccc4)CC3)CC2)cc1,0,0.60321575,2095 -108810,Cc1cc(NC(=O)C2CC2)n(-c2nc3ccccc3s2)n1,0,0.3144553,11282 -108811,CC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1,0,0.20565988,19481 -108823,Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccnc1,0,0.47796178,4718 -108834,Cc1cccc2nc(COc3ccc4ccccc4c3Br)cn12,0,0.61027366,1997 -108837,Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,0,0.15596075,24000 -108842,Cn1c(N)c(C(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)c(=O)n(C)c1=O,0,0.121942416,26703 -108860,Cn1cnnc1SCC(=O)c1cc2ccccc2o1,0,0.11374581,27248 -108862,CCN1C(=O)C(=C2C=C(C)OC(C)=C2)C(=O)N(CC)C1=S,0,0.47863147,4697 -108873,Cc1cc(C)n2nc(SCC(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)nc2n1,0,0.1191883,26881 -108874,Cc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1,0,0.37639287,8127 -108875,Fc1ccccc1N=C1Nc2cccc3cccc1c23,0,0.71170926,838 -108877,COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2C(C)N2CCCCC2)cc1,0,0.05904055,29330 -108882,O=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.24493822,16129 -108884,O=C1C(=O)N(Cc2ccccc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O,0,0.22419995,17827 -108889,CCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)C1CCS(=O)(=O)C1,0,0.33205432,10264 -108892,CCCn1c(N)c(NCCN2CCOCC2)c(=O)n(CC(=O)NCc2ccccc2)c1=O,0,0.22380899,17858 -108899,C=CCSc1nnc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)s1,0,0.45459923,5386 -108902,CSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2,0,0.14834721,24697 -108903,O=C(NCc1cccs1)c1ccc2ccccc2n1,0,0.38519043,7766 -108906,CC1CCCCC1NC(=S)NC(=O)c1cccs1,0,0.4733841,4837 -108909,CC1(C)CC(=O)C(N=Nc2ccc(-c3ccccc3)cc2)=C(O)C1,0,0.36197016,8827 -108911,CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.15645434,23954 -108929,N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCCN1CCOCC1,0,0.35803622,8997 -108930,CC1CCC(=NNC(=O)Cc2cccn2C)CC1,0,0.4201359,6401 -108933,CC(NC(=O)Cc1ccccc1)C(c1ccccc1)N1CCOCC1,0,0.19356015,20614 -108935,S=C(Nc1cccc2ccccc12)NC1CCCCC1,0,0.3834721,7843 -108936,CC1=C(C(=O)c2ccccc2)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1,0,0.39989147,7167 -108944,CCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1,0,0.103080384,27857 -108945,Nc1sc2c([n+]1CCCS(=O)(=O)[O-])CCCC2,0,0.16926785,22795 -108946,CCCN(CC1CC1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O,0,0.2142758,18711 -108954,O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)NC1CC1,0,0.08312049,28717 -108956,O=C(Cn1nnc2ccccc2c1=O)N1CCOCC1,0,0.077870466,28899 -108959,O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccn1,0,0.6203019,1845 -108961,O=C(CNc1ccc(F)cc1F)NC(=O)NCc1ccco1,0,0.2240973,17836 -108963,S=c1[nH]ncn1/N=C/c1cccs1,0,0.2744382,13918 -108965,O=C1/C(=C/c2cccnc2)SC(=S)N1CC1CCCO1,0,0.2883005,12915 -108969,CC12CCC(C/C1=N/NC(=O)Nc1ccccc1)C2(C)C,0,0.31449986,11279 -108976,O=C(NCc1cccc2ccccc12)Nc1ccccc1,0,0.28868124,12879 -108981,O=C(NC1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.57615626,2547 -108990,Cc1sc2nc(CN3CCOCC3)[nH]c(=S)c2c1C,0,0.30916482,11585 -109004,O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1,0,0.37845,8045 -109007,FC(F)(F)c1cccc(N2CCC(N=CN3CCCCCC3)=N2)c1,0,0.29398227,12506 -109014,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2C2CCCC2)c1)N1CCOCC1,0,0.09870005,28071 -109019,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1,0,0.17152676,22598 -109020,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCc2ccccc21,0,0.19518188,20452 -109027,O=C(NC1CCCCC1)c1c2c(nc3ccccc13)CCC2,0,0.4485882,5545 -109030,CN(C)S(=O)(=O)c1cccc(N2C(=O)CC3(CCCCC3)CC2=O)c1,0,0.1429196,25147 -109037,c1cnc(N2CCN(c3cnccn3)CC2)nc1,0,0.19252129,20718 -109042,COCCn1c(SC2CCOC2=O)nc2ccccc2c1=O,0,0.2306042,17290 -109044,CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccco4)CCCC3C2c2ccco2)C1=O,0,0.4543626,5393 -109048,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O,0,0.11104411,27414 -109057,Cc1csc(SC(C)C(=O)NCC2CCCCC2)n1,0,0.21768355,18411 -109062,Cc1nc(SCC2(C)CC2(Cl)Cl)n[nH]1,0,0.22159669,18073 -109063,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.123629,26594 -109069,Cc1cccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)c1,0,0.21389769,18746 -109094,Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl,0,0.15657881,23948 -109099,O=C(c1ccc(N2CCOCC2)cc1[N+](=O)[O-])N1CCOCC1,0,0.18124957,21734 -109104,CC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O,0,0.066686414,29167 -109106,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncn[nH]1,0,0.11410854,27224 -109112,O=[N+]([O-])c1cc(S(=O)(=O)NC2=NCCCCC2)ccc1NCC1CCCCC1,0,0.31776464,11099 -109113,O=C1CSc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2N1,0,0.3018123,12045 -109120,COCCN1Cc2cc(=O)n3c([nH]c4ccccc43)c2C1=N,0,0.36367267,8727 -109122,CC(NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(=O)CC1,0,0.16537924,23137 -109125,FC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,0,0.13579698,25698 -109126,O=C(NC1CCCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2,0,0.30847582,11629 -109128,COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18217055,21654 -109138,Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2,0,0.5045751,3993 -109142,FC(F)(F)c1nnc2n1N=C(c1cccs1)CS2,0,0.38098332,7936 -109151,CC(=O)c1ccc(-c2ccc(C(=O)NC3CCCCCC3)o2)cc1,0,0.30068356,12108 -109156,O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.395975,7325 -109160,Oc1ccc(/C(Cc2ccc3ccccc3n2)=N\Nc2ccccc2)c(O)c1,0,0.7465036,582 -109161,Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)nnc1-c1ccncc1,0,0.12402227,26566 -109162,O=C(CCCc1cccs1)Nc1ccc2c(c1)OCO2,0,0.21145351,18978 -109163,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCCc1ccc(F)cc1,0,0.23661846,16787 -109174,O=C(COC(=O)CCc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.15775554,23823 -109181,O=C(c1ccccn1)N1CC=C(c2ccccc2)CC1,0,0.23499955,16929 -109183,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCO1,0,0.13304235,25919 -109184,O=C(COC(=O)C1CCCC1)NCc1ccc(Cl)cc1,0,0.2171751,18452 -109186,O=C(COC(=O)c1ccc[nH]c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.18094088,21764 -109187,Cc1csc(NC(=O)CCC(=O)c2cccs2)n1,0,0.041145116,29505 -109197,Cn1c(=O)c(C(=O)CN2CC(=O)Nc3ccccc32)c(N)n(Cc2ccccc2)c1=O,0,0.26499507,14625 -109200,O=C(c1ccc(OCC2CCCO2)cc1)N1CCc2ccccc2C1,0,0.34909472,9400 -109202,c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)nc1,0,0.5778739,2520 -109212,CN(C)C(CNc1ncnc2sc3c(c12)CCCCC3)c1ccco1,0,0.52929807,3431 -109213,CCc1onc(C)c1C(=O)Nc1ccc2c(c1)OCO2,0,0.3170284,11133 -109230,Cc1csc(NC(=O)c2ccc(N3CCCC3=O)cc2)n1,0,0.24067008,16447 -109251,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(=O)n2ccsc2n1,0,0.18527979,21386 -109252,Cc1ccc(NC(=O)C(NCc2ccccn2)c2ccccc2)cc1,0,0.23505418,16921 -109255,O=C(O)c1oc2ccccc2c1CSCc1ccccc1,0,0.17611279,22201 -109259,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccco2)CC1,0,0.26145074,14912 -109263,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(c1ccccn1)C1CCCCC1,0,0.15686823,23914 -109268,O=S(=O)(c1ccc2nnn(O)c2c1)N1CCCCC1,0,0.1916726,20802 -109283,Cc1cc(C2=NNC(=NCCc3ccccc3)SC2)c(C)n1CC1CCCO1,0,0.6437612,1516 -109293,c1ccc(CN2CCC(Nc3nc(-c4cccs4)nc4ccccc34)CC2)cc1,0,0.57747155,2525 -109295,O=C(Cn1cnc2ccccc2c1=O)N1CCc2ccccc2C1,0,0.24589483,16058 -109301,O=C(Cc1csc(-c2ccccc2)n1)NCc1ccco1,0,0.2610756,14935 -109303,COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O,0,0.2286257,17465 -109311,O=C(OC1CCOC1=O)c1cc(-c2cccs2)nc2ccccc12,0,0.5147355,3758 -109316,Cc1ccc2nc(CSc3nnc4ccccn34)cc(=O)n2c1,0,0.18330342,21562 -109320,O=C(NC1=NCCS1)c1ccc(N2CCCC2=O)cc1,0,0.20892696,19207 -109329,CC1CC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,0,0.3185771,11055 -109330,N#Cc1c(N2CCN(c3ccc(F)cc3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C1CC1,0,0.49801037,4148 -109332,Cc1noc(C)c1COc1ccc(CC(=O)NC2CCCCCC2)cc1,0,0.23479138,16948 -109336,O=C(CN1CCCCCC1)Nc1ccccc1Oc1ccccc1,0,0.15716541,23891 -109337,Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1=O,0,0.5203531,3642 -109344,O=C(CSc1ncccn1)Nc1ccc2c(c1)CCC2,0,0.19046895,20910 -109346,CCn1c(C)nc2cc(C(=O)NNC(=O)c3ccc(Cl)nc3)ccc21,0,0.3927069,7445 -109350,CCOc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1,0,0.03706883,29525 -109383,COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCCC2)c(=O)[nH]c1=O,0,0.18677633,21248 -109386,CCn1c(SCc2cc(=O)n3ccsc3n2)nc2ccccc21,0,0.23656553,16791 -109391,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccncc3)cc2)n1,0,0.50525755,3980 -109392,O=C(CCc1nc2ccccc2s1)Nc1cccnc1,0,0.28918386,12846 -109405,O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)NC1CCS(=O)(=O)C1,0,0.5367897,3283 -109407,CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cc[n+]([O-])cc1,0,0.18848215,21075 -109412,O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(Cl)s1,0,0.14607249,24888 -109414,O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2c(c1)OCCO2,0,0.3077677,11667 -109431,O=C(Nc1ccc(F)cc1)C(NC1CCCCC1)c1ccccc1,0,0.13431318,25823 -109439,O=C(N/N=C1/CCc2ccccc21)C1CC1,0,0.1518703,24383 -109440,CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1,0,0.44998023,5507 -109450,COc1ccccc1OCCC(=O)NCc1ccc2c(c1)OCO2,0,0.20730646,19331 -109457,C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(N2CCOCC2)cc1,0,0.51918745,3666 -109464,Cn1nnnc1SCc1cccc2ccccc12,0,0.28156784,13419 -109473,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2,0,0.17330207,22441 -109476,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1c(F)cccc1F,0,0.42901778,6104 -109480,CCOC(=O)c1c(NC(=O)CN2C(=O)CN(C)C2=O)sc(C)c1C,0,0.11692452,27022 -109485,O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCC1,0,0.3138121,11322 -109490,CN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1,0,0.52929807,3432 -109495,O=C(CCC(=O)N1CCOCC1)c1ccc(F)cc1,0,0.09294647,28339 -109505,O=C(COC(=O)/C=C/c1cccs1)NC(=O)Cc1ccccc1,0,0.11408708,27227 -109508,Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)o1,0,0.36963513,8423 -109509,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CCCC(=O)C3)cc2)n1,0,0.3836047,7835 -109515,O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(OCc2ccccc2)cc1,0,0.24563873,16074 -109518,Cc1noc(C)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.24331088,16250 -109522,O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1,0,0.057791773,29349 -109523,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CC1,0,0.1454305,24941 -109530,COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1,0,0.4409932,5770 -109534,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.071347654,29069 -109540,O=C(c1ccccc1Br)N1CCCSC1=Nc1ccccc1,0,0.34932783,9392 -109543,O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCC1CCCO1,0,0.09114828,28422 -109554,O=C(CCc1c[nH]c2ccccc12)NCC1COc2ccccc2O1,0,0.2564732,15290 -109559,CC(=O)c1c(C)[nH]c(C2=NNC(=NCc3ccccc3)SC2)c1C,0,0.68433934,1097 -109568,O=C(N/N=C/c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.4328057,6002 -109569,Cc1cc(C)n2nc(SCc3nnc(-c4cccs4)o3)nc2n1,0,0.1835611,21542 -109579,CCc1nnc(NC(=O)CCCSc2nc3ccccc3[nH]2)s1,0,0.16818178,22887 -109583,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccco1,0,0.4547652,5378 -109586,Cc1cccc(OCCC(=O)Nc2nnc(C)s2)c1,0,0.26545283,14592 -109589,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC(=O)CN1CCCC1=O,0,0.14642604,24853 -109592,O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NC1CC1,0,0.1287944,26212 -109595,O=C1CN(C(=O)COC(=O)c2ccc[n+]([O-])c2)c2ccccc2N1,0,0.18814184,21105 -109597,O=C(Cn1c(=O)oc2ccccc21)Nc1ccccc1N1CCOCC1,0,0.14046256,25341 -109604,Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.17683662,22137 -109606,O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12,0,0.3295687,10388 -109607,CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)C1=O,0,0.11316888,27269 -109608,CC1=NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(F)cc1,0,0.22600082,17678 -109611,CCSc1nc(-c2cccs2)nc2ccccc12,0,0.519218,3665 -109620,CC1(C)CC(=O)C/C(=N/Nc2nc3ccccc3s2)C1,0,0.20323084,19697 -109621,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccccc1Sc1ccccc1,0,0.15897658,23721 -109627,Cc1nc(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)sc1C(=O)N(C)C,1,0.8040404,264 -109629,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.21108544,19009 -109647,Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1,0,0.14248498,25179 -109649,CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2ccncc2)cc1,0,0.402044,7077 -109653,O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)N1CCCC1,0,0.68596286,1083 -109658,O=C(CNCc1ccccn1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.18965448,20973 -109662,CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCCC3)nnc12,0,0.18974072,20966 -109669,Cc1nnc(SCc2nnc(-c3cccs3)o2)n1C1CCCCC1,0,0.11003599,27467 -109671,CCOc1ccc(NC(=O)CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1OCC,0,0.3264046,10580 -109676,CC(Sc1nnc(-c2ccco2)o1)C(=O)NCCC1=CCCCC1,0,0.15947527,23673 -109682,c1ccc2oc(-c3csc(N4CCOCC4)n3)cc2c1,0,0.42040676,6393 -109684,Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(C4CCCCC4)cc3)cc(C(F)(F)F)c12,0,0.53948355,3227 -109688,O=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1,0,0.6089621,2022 -109690,CCOP(=O)(c1ccccc1)C1(C#N)CC1,0,0.21730106,18440 -109695,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1,0,0.14447874,25016 -109721,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NCC1CCCO1,0,0.15014379,24536 -109726,COC(=O)c1ccc(/C=N/OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.26586616,14567 -109730,O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.060002495,29314 -109739,Cc1ccc(Cl)c(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,0,0.13849135,25513 -109740,c1ccc(-c2cc3c(N4CCN(c5ncccn5)CC4)ncnc3s2)cc1,0,0.5850043,2379 -109741,Cc1ccc(SCCC(=O)N/N=C/c2ccncc2)cc1,0,0.4220739,6340 -109742,CN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)C1CCS(=O)(=O)C1,0,0.20186612,19838 -109749,CC(C(=O)NC1CCCC1)N1CCN(Cc2ccccc2)CC1,0,0.1990115,20101 -109754,COc1ccc(NC(=O)C2CCCC2)cn1,0,0.25304282,15513 -109765,Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N3CCOCC3)c12,0,0.41708463,6518 -109770,CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0,0.38538185,7757 -109802,CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1,0,0.23532678,16896 -109809,CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2ccccc2O1,0,0.4693689,4958 -109811,CN1CCOC(=O)/C1=N/Nc1cc(Cl)ccc1Cl,0,0.33660305,10020 -109813,C=Cn1ccnc1P(O)(=S)c1nc(C)c(CCOC(C)=O)s1,0,0.273401,14003 -109826,O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2CCOCC2)cc1,0,0.34628958,9537 -109832,O=C(CSc1cccc[n+]1[O-])c1ccc(-c2ccccc2)cc1,1,0.31031173,11518 -109833,O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2,0,0.67921823,1144 -109835,Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1Cc1ccco1,0,0.2912524,12688 -109839,O=C1CCC/C(=N\NC(=O)c2ccc(COc3ccccc3-c3ccccc3)cc2)C1,0,0.52455777,3540 -109847,O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)sc1-c1ccccc1,0,0.68508595,1093 -109849,CC1(C)CC(=O)C/C(=N\NC(=S)NCc2ccccc2)C1,0,0.18786137,21133 -109850,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1,0,0.23866308,16615 -109854,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1,0,0.23555411,16872 -109859,O=c1cc(CSc2ccc([N+](=O)[O-])cc2)nc2sccn12,0,0.25486448,15390 -109860,Cn1c(N)c(C(=O)COC(=O)c2ccccc2NCc2ccco2)c(=O)n(C)c1=O,0,0.15843318,23765 -109862,O=[N+]([O-])c1ccc(-c2nnc(CNC3CCCC3)o2)cc1,0,0.13552672,25713 -109863,Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1,0,0.23404278,17010 -109866,Cc1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.32067767,10913 -109873,C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.0821508,28755 -109884,Cc1ccc2c(CC(=O)NCC(C)(C)N3CCOCC3)coc2c1,0,0.21096168,19026 -109885,Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)o1,0,0.38925788,7604 -109892,O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(C(=O)c2ccccc2)cc1,0,0.36478436,8662 -109894,Cc1c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10036438,27984 -109901,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1-c1ccccc1,0,0.22921926,17414 -109907,O=C(OCC(=O)N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.09146433,28408 -109909,O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1,0,0.23660968,16788 -109915,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.2508229,15685 -109916,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2,0,0.23540106,16890 -109921,CN(C)CCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O,0,0.19987175,20025 -109927,O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1,0,0.5161339,3726 -109931,Cc1nc(N)sc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.23862197,16621 -109937,O=C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1,0,0.3098859,11548 -109940,O=C(C1CC2C=CC1C2)N1CCN(c2ccccc2)CC1,0,0.22749814,17558 -109941,CCOC(=O)N1CCC(=NNc2nc(C)cc(=O)[nH]2)CC1,0,0.15283363,24291 -109945,CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O,0,0.19536754,20436 -109953,CCCn1c(=O)n(C)c(=O)c2c(=S)nc(CC(C)C)[nH]c21,0,0.42538226,6217 -109959,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)noc3C)CC2)c(C)c1,0,0.1352474,25740 -109969,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccccc1,0,0.17874485,21988 -109970,Cc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)no1,0,0.058888398,29334 -109973,O=C(Cn1nnc2ccccc21)OCc1ccccc1,0,0.20761423,19309 -109975,CC1(C)CC(=O)C(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)C1,0,0.12756088,26293 -109991,Cc1ccc(N2C(=O)N(CC(=O)N3CCOCC3)C(=O)C2C)cc1,0,0.055061407,29385 -109999,Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)nc12,0,0.5486043,3035 -110003,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1N1CCOCC1,0,0.38795146,7660 -110004,O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1,0,0.10581253,27705 -110007,O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2ccsc2n1,0,0.21687803,18478 -110009,CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2nc1CC,0,0.48368362,4553 -110011,Cc1c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.47343877,4836 -110022,CC(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1,0,0.24381429,16207 -110023,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccccc1,0,0.2210437,18121 -110024,CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.12849325,26238 -110028,O=C(CNC(=O)COc1ccccc1)NCCc1ccccn1,0,0.14552437,24934 -110030,O=C(COC(=O)CCCN=C1NS(=O)(=O)c2ccccc21)NC(=O)NC1CCCC1,0,0.10724704,27623 -110031,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1,0,0.16889697,22819 -110044,CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)C1,0,0.08916726,28498 -110047,O=c1c2cc(Br)ccc2nc(SCC2CCCO2)n1Cc1ccco1,0,0.4126473,6684 -110054,Cc1sc2ncnc(OCC(=O)N3CC(=O)Nc4ccccc43)c2c1C,0,0.32947984,10396 -110057,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc2c(c1)OCO2,0,0.27853784,13616 -110060,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccnc1,0,0.19001491,20952 -110062,c1csc(CNc2nc(-c3cccs3)nc3ccccc23)c1,0,0.639128,1576 -110064,Cn1c(=O)c(C(=O)CN2CCCCCC2)c(N)n(Cc2ccccc2)c1=O,0,0.19667742,20297 -110068,O=C(COC(=O)C1CC1)Nc1ccc2c(c1)OCO2,0,0.119430155,26864 -110072,Cc1noc(C)c1COc1cccc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,0,0.2764736,13775 -110085,CN(C)C(CNC(=O)c1oc2ccccc2c1CSc1ncn[nH]1)c1ccco1,0,0.33995482,9845 -110090,O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1n[nH]c(=S)o1,0,0.5882582,2336 -110096,O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1,0,0.1644574,23215 -110108,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)n2ccsc2n1,0,0.19954412,20049 -110121,Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1Cc1cccs1,0,0.18321863,21569 -110134,O=C1OCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1,0,0.25844336,15128 -110135,CC(C)CC1NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O,0,0.15786543,23810 -110138,CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1,0,0.1834872,21552 -110155,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12,0,0.19472547,20502 -110164,COCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccncc1,0,0.16081722,23549 -110174,CSCCCNC(=S)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.3168331,11141 -110177,CCOc1ncccc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.22148547,18084 -110189,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4C4CN(C)CCC43)cc2)cc1,0,0.49484602,4238 -110199,OC(c1nnc(-c2ccccc2)o1)c1cccs1,0,0.22954398,17387 -110200,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1-c1ccccc1,0,0.25729522,15221 -110206,CN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21,0,0.30882847,11600 -110212,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.34811565,9451 -110214,O=C(Cc1c(F)cccc1Cl)Nc1ccc(-n2cnnn2)cc1,0,0.257554,15201 -110229,S=c1nc(C2CC2)n(-c2ccccc2)[nH]1,0,0.26122817,14928 -110263,CC(C1CC2CCC1C2)n1c(-c2cccs2)n[nH]c1=S,0,0.056639988,29365 -110264,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C1CC1,0,0.20478396,19564 -110272,O=C(CCCSc1nc2ccccc2[nH]1)NC1CCCCC1,0,0.12550278,26442 -110274,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1,0,0.13020858,26114 -110276,Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1,0,0.16326872,23310 -110283,Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccccc2)cc1,0,0.22693469,17610 -110293,O=C(CSc1nncs1)NC(=O)NC1CCCC1,0,0.18106338,21755 -110303,CCn1c2ccccc2c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc21,0,0.10044485,27981 -110305,CC1CCc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)csc2C1,0,0.28622028,13079 -110341,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1,0,0.22790796,17524 -110342,Cc1cc(C(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(C)n1CC(F)(F)F,0,0.21216735,18913 -110356,O=C(CNCc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.21068358,19055 -110358,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)s1,0,0.24969251,15768 -110360,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,0,0.30720925,11704 -110375,CCc1nc2ccccc2n1CC(=O)Nc1cc(C)on1,0,0.096916966,28156 -110376,CN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccco1,0,0.31197956,11427 -110382,O=C(CSc1nnc2ccccn12)NCc1ccco1,0,0.14485255,24985 -110385,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccn1,0,0.4949768,4233 -110386,FC(F)(F)c1cc(-c2ccccc2)nc2nc(N3CCOCC3)sc12,0,0.5351254,3310 -110392,O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.12207765,26694 -110402,Cn1nc(C(=O)Oc2cc(=O)n(C)c3ccccc23)c2ccccc2c1=O,0,0.44556975,5637 -110412,CCOC(=O)N1CCN(Cc2c(NC(=O)c3ccco3)sc(C)c2C)CC1,0,0.29140693,12668 -110420,O=C(N/N=C/c1ccsc1)C1CC1,0,0.35240716,9264 -110423,CN1CCC(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.19552308,20417 -110427,Cc1ccc2nc(NC(=O)COC(=O)c3ccccn3)sc2c1,0,0.21318384,18809 -110432,CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2,0,0.34825736,9444 -110434,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CC(c1ccccc1)c1ccccc1,0,0.14981169,24567 -110438,CC(C)(CNC(=O)COc1ccccc1Cc1ccccc1)N1CCOCC1,0,0.17294171,22461 -110443,CN1CCN(c2ccc(Cl)cc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1,0,0.13534586,25728 -110453,CC(C)N=C(NS(=O)(=O)NC(=O)c1ccccc1)c1ccccc1,0,0.4182555,6462 -110460,S=C(NCc1ccccc1)N1CCc2ccccc2C1,0,0.30474424,11850 -110464,S=C(NC1CC1)NC1CCCc2ccccc21,0,0.5094781,3879 -110470,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC1CCS(=O)(=O)C1,0,0.12703215,26334 -110478,O=C(NN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.24007952,16491 -110479,O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.71765316,787 -110488,CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.14564712,24919 -110497,COCCN(C(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.3323632,10242 -110505,CC(=O)Nc1sc2c(c1CN1CCCC1)CCCC2,0,0.20860314,19236 -110509,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN1C(=O)c1cccs1,0,0.13799791,25542 -110512,CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC2)c1C,0,0.315758,11204 -110514,Cc1cc(=O)oc2cc(Oc3ncccc3[N+](=O)[O-])ccc12,0,0.5107473,3850 -110516,Cc1nc(SCC(=O)NC(=O)NC2CCCCC2)nc(C)c1C,0,0.27756864,13694 -110520,S=C(NCc1ccccc1)NNc1ccccc1,0,0.33349875,10178 -110529,O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.13382746,25852 -110536,COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cn1,0,0.48951146,4414 -110538,COc1ccc(CNC(=S)Nc2ccc(-c3ccccc3)cc2)cc1,0,0.5156584,3735 -110552,O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccc[n+]([O-])c1,0,0.3602964,8878 -110556,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccs1,0,0.32881635,10435 -110571,CC1CCc2c(cnc3ncnn23)C1,0,0.23097774,17255 -110574,Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.21156757,18964 -110578,Cc1ccc(S(=O)(=O)/N=c2\ccc(Cl)cn2C(F)F)cc1,0,0.50207716,4052 -110581,O=C(NC1=NCCS1)c1cccc(N2C(=O)c3ccccc3C2=O)c1,0,0.16930859,22788 -110583,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCn1ccnc1,0,0.37498972,8197 -110586,Cc1c(C(=S)NC(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,0,0.24737188,15940 -110589,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1,0,0.26769194,14421 -110595,O=C(CN1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1Cl,0,0.29712763,12311 -110603,O=C(NCC1CCCO1)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.18446502,21453 -110607,O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1,0,0.5791617,2499 -110617,CC(OC(=O)c1ccncc1)C(=O)NC1CCCC1,0,0.12450515,26523 -110623,N#C/C=C(/c1ccc(F)cc1)N1CCOCC1,0,0.106923394,27641 -110627,O=C(NC1CCCCCC1)c1ccc(=O)n(Cc2ccccc2)n1,0,0.21993616,18203 -110636,CC(=O)c1ccc(N=C2SCCCN2C(=O)C2CCCCC2)cc1,0,0.1881264,21110 -110638,COc1ccc(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.2902631,12754 -110646,Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1,0,0.37023544,8396 -110647,O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c2ccccc2N1,0,0.22525084,17732 -110653,O=C(COC(=O)c1ccco1)NC(c1ccccc1)c1ccccc1,0,0.11713543,27007 -110654,S=C(NCCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.17589332,22224 -110673,CCn1c(C)nc2cc(C(=O)N3N=C(CCOC)CC3(O)C(F)(F)F)ccc21,0,0.42750147,6150 -110674,O=C(CCNC(=O)c1ccco1)Nc1ccccc1N1CCOCC1,0,0.10643409,27669 -110675,O=C1/C(=C/c2ccncc2)N=C2CCCCCN12,0,0.30892608,11593 -110684,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1,0,0.6395791,1566 -110696,CC1(C)CC(=O)C(N=Nc2cccnc2)=C(O)C1,0,0.16843249,22863 -110718,Cc1cc(C2=NNC(=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1CC1CCCO1,1,0.6719302,1215 -110725,O=C(CCCc1c[nH]c2ccccc12)NCC1COc2ccccc2O1,0,0.26530692,14605 -110728,CC(C(=O)NCC1CCCCC1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.14425616,25036 -110758,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.16461119,23196 -110762,Cc1ccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.10863973,27542 -110763,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NC1CCCC1,0,0.16778187,22920 -110767,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CCCCC2)c1,0,0.17008775,22726 -110774,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.19721216,20249 -110784,O=c1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sccn12,0,0.22527102,17730 -110787,Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)oc2ccccc12,0,0.3494444,9384 -110800,O=C(OC1CCCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.42635208,6180 -110806,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1,0,0.2288178,17447 -110821,CN(C)C(CN=C1NS(=O)(=O)c2ccccc21)c1ccco1,0,0.18579894,21331 -110839,CS(=O)(=O)N(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1,0,0.21457498,18679 -110846,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2COc3ccccc3O2)c1,0,0.2848315,13170 -110848,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.1245303,26519 -110849,O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.23837936,16646 -110852,Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)no1,0,0.04611863,29473 -110857,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC2)cc1,0,0.25029263,15719 -110860,CN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.23330526,17063 -110876,Nc1nc2cc(S(=O)(=O)NC3=NCCCCC3)ccc2s1,0,0.18187334,21682 -110891,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.3457065,9556 -110893,COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCC2)c1,0,0.23827049,16655 -110894,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11191792,27361 -110901,CN1CCN(S(=O)(=O)c2ccc(N3CCc4ccccc4C3)nc2)CC1,0,0.21597102,18555 -110905,O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.116022415,27081 -110909,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)n(C)c1=O,0,0.13005117,26126 -110912,O=c1[nH]c(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3ccccc3)c12,0,0.6672798,1263 -110916,COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC(C)C3CC4CCC3C4)c2)cc1Cl,0,0.23753384,16713 -110919,O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(C(=O)O)cc1,0,0.13658854,25642 -110921,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1,0,0.52267176,3579 -110931,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1ccncc1,0,0.24211577,16334 -110933,CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=S,0,0.10484945,27759 -110938,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.08310979,28719 -110943,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(C3CC3)c2C)cc1,0,0.28219387,13375 -110954,N=c1occ(C(=O)c2cc(F)ccc2O)cc1C(=O)NC1CCCCC1,0,0.23502594,16926 -110960,O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C1CC1,0,0.1386462,25503 -110962,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1,0,0.26136526,14917 -110970,COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15401176,24192 -110972,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.099727556,28016 -110988,O=C(O)c1cccnc1SCC(=O)N1CCCc2ccccc21,0,0.06490645,29212 -110989,NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1,0,0.15336189,24258 -111003,O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12,0,0.39550242,7340 -111005,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18433748,21465 -111011,Cc1cc2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.22644295,17645 -111014,CC(C)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.40731952,6888 -111017,COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.20992388,19132 -111022,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CCS(=O)(=O)C1,0,0.12949876,26162 -111023,O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1,0,0.11424422,27212 -111027,Cc1c(NS(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.20093618,19916 -111047,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCCCC1,0,0.15963902,23658 -111054,Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1CCc1ccc(F)cc1,0,0.27295685,14035 -111056,Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C1CC1,0,0.09742582,28136 -111059,CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.28982618,12779 -111060,O=C(CN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.12116478,26748 -111061,COc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.2061978,19426 -111064,CSCc1nc2sc(C(=O)Nc3nc(C)cs3)c(C)c2c(=O)[nH]1,0,0.3788706,8029 -111066,O=C(OCC(=O)N1CCc2ccccc21)c1ccc[nH]c1=O,0,0.15483725,24106 -111068,COc1ccc(CC(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.18372956,21528 -111072,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.43619505,5904 -111081,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NCc1ccccc1,1,0.17716004,22104 -111084,CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.3355666,10074 -111100,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.10545301,27725 -111109,O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCCCC2)cc1,0,0.35508046,9132 -111117,CC(OC(=O)CCc1nc2ccccc2[nH]c1=O)c1ccccc1,0,0.23021759,17325 -111120,CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc2ccccc2c1,0,0.7059169,885 -111131,CCOC(=O)C1=C(N)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1,0,0.24760132,15926 -111132,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.1747033,22326 -111134,O=S(=O)(c1ccc(N2CCCCCC2)nc1)N1CCCC1,0,0.17719212,22102 -111135,CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1,0,0.13639757,25655 -111138,CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24518438,16100 -111143,CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1,0,0.2487854,15834 -111155,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1,0,0.31171903,11443 -111156,Cc1ccc(NC(=S)Nc2cccnc2)c(S(=O)(=O)N2CCCCC2)c1,0,0.23616718,16827 -111178,Cn1nc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O,0,0.16435014,23219 -111187,CN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.12602352,26400 -111189,O=C1CCC(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)N1,0,0.10813994,27579 -111214,Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1,0,0.90076786,56 -111224,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1,0,0.12628499,26386 -111226,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1cccs1,0,0.1590603,23709 -111229,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2cc(C)on2)c1,0,0.09061105,28442 -111233,O=C(CSc1n[nH]c(=O)n1C1CC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,0,0.28751162,12973 -111245,CCCn1c(SCc2nc3ccccc3s2)n[nH]c1=O,0,0.32392952,10709 -111274,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1cccs1,0,0.13724977,25593 -111278,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccco1,0,0.27422628,13931 -111279,Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1,0,0.14302832,25131 -111289,Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCOCC1,0,0.15028033,24523 -111292,CC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1,0,0.3886399,7633 -111293,CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2c1=O,0,0.26184645,14873 -111294,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)C1COc2ccccc2O1,0,0.28834942,12911 -111304,CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)nc2)CC1,0,0.113613635,27255 -111306,COc1cc(/C=C/C(=O)OCC(=O)NC2CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.12040946,26793 -111316,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1N1CCOCC1,0,0.23390351,17016 -111318,O=C(CCN=C1NS(=O)(=O)c2ccccc21)N1CCc2ccccc2C1,0,0.15175739,24394 -111322,CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1,0,0.58673954,2353 -111324,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1,0,0.22199835,18028 -111330,CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1C,0,0.15674542,23931 -111335,O=C(CSc1nncs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19334713,20635 -111336,O=C(NCc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.22979093,17363 -111351,CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1,0,0.30693924,11718 -111355,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.14192905,25215 -111357,NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,0,0.14634255,24860 -111359,CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1,0,0.16367555,23273 -111363,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCCC2)c1,0,0.10366321,27819 -111364,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NC1CCCC1,0,0.17722787,22098 -111368,CC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.11948957,26858 -111369,O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0,0.18291928,21593 -111374,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCCCC1,0,0.09734229,28139 -111385,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.22132559,18095 -111402,Cc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C,0,0.1352738,25736 -111405,O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.27817675,13639 -111419,Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1C1CC1,0,0.6508309,1430 -111424,Cc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1,0,0.32784793,10501 -111431,O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1,0,0.26687998,14497 -111435,Cc1noc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.20324825,19695 -111451,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0,0.42429006,6255 -111461,O=C(CSc1ncnc2ccccc12)NCc1ccc2c(c1)OCO2,0,0.19103605,20852 -111463,O=C(CCCc1nc2ccccc2s1)NNC(=O)CCN1CCN(Cc2ccccc2)CC1,0,0.20056288,19951 -111469,Cc1ccc(C(C)C)c(OCC(=O)N/N=C/C2CCCCC2)c1,0,0.32949784,10393 -111474,O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(OCC2CCCO2)cc1,0,0.20547147,19499 -111476,c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1,0,0.5376672,3263 -111506,CC1(C)C2CCC1(CS(=O)(=O)NC1CCCC1)C(=O)C2,0,0.19422448,20550 -111513,Cn1c(N)c(C(=O)COC(=O)C2CCCC2)c(=O)n(C)c1=O,0,0.1629484,23341 -111515,O=C(N/N=C/c1ccncc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.6437964,1515 -111520,COc1ccc2c(c1)CCCC21SC(NC(C)=O)=NN1C(C)=O,0,0.2386998,16608 -111522,O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.06652251,29174 -111523,COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCC1,0,0.092304155,28368 -111532,O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.18919219,21011 -111536,O=c1c2ccccc2c(C=NCCCN2CCOCC2)c(O)n1Cc1ccc2c(c1)OCO2,0,0.23650534,16803 -111537,COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.20877305,19217 -111544,CC(NC(=O)COc1ccccc1)C(c1cccs1)N1CCCC1,0,0.15993775,23630 -111546,O=C(N/N=C/c1cccnc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1,0,0.64084303,1551 -111564,CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc(OC)cc2)C1C,0,0.46828592,4980 -111565,CCCn1c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)n[nH]c1=O,0,0.19976164,20031 -111575,Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)nc2n1,0,0.23662817,16786 -111584,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCCCC1,0,0.105262876,27735 -111592,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1,0,0.24135493,16387 -111593,Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccnc1,0,0.44795808,5569 -111596,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1CCCC1,0,0.14969765,24577 -111599,COc1cc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.41475946,6595 -111603,O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.16764124,22938 -111607,O=C(Nc1nc(-c2ccccn2)cs1)C12CC3CC(CC(O)(C3)C1)C2,0,0.46789145,4993 -111612,O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,0,0.13018593,26117 -111626,COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC(C)C3CC4CCC3C4)c2)cc1,0,0.1705488,22682 -111633,CC1CCc2sc(-c3n[nH]c(=S)o3)cc2C1,0,0.2784088,13626 -111644,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1,0,0.123931825,26576 -111645,COC(=O)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,0,0.16411622,23239 -111654,O=C(CSc1ncccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2,0,0.062150005,29264 -111656,O=C1NC(Cc2ccccc2)C(=O)N1CC(=O)N1CCCc2ccccc21,0,0.19827555,20175 -111659,COc1ccccc1N1CCN(c2cnccn2)CC1,0,0.30590022,11784 -111667,CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CCCCC3)cc2)cc1,0,0.13701552,25612 -111670,CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.20678587,19373 -111672,O=C(COC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14243163,25185 -111678,Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccccc3)CC2)n1,0,0.38599887,7735 -111679,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)C1CC(=O)N(Cc2ccco2)C1,0,0.33168733,10293 -111685,Cn1c(N)c(N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O,0,0.27295375,14036 -111691,O=C(CSc1cccc[n+]1[O-])Nc1ccc2c(c1)OCCO2,0,0.16523269,23154 -111699,COc1ccc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1,0,0.43151152,6033 -111710,C=C1c2ccccc2NC(=S)N1Cc1ccc2c(c1)OCO2,0,0.43107617,6045 -111721,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(c1ccccn1)C1CCCCC1,0,0.174704,22325 -111723,Cc1c(NS(=O)(=O)c2cc(NC(=O)CCN3CCCC(C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C,0,0.16085339,23546 -111734,O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3,0,0.28838176,12905 -111737,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.1863204,21279 -111741,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1,0,0.2169404,18475 -111743,COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1OC,0,0.62084174,1834 -111745,CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C1CC2CCC1C2,0,0.08124466,28775 -111750,COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC,0,0.14685485,24822 -111757,CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.15593545,24003 -111765,O=C(O)c1nn(CC(=O)N2CCCCCC2)c(=O)c2ccccc12,0,0.066992,29158 -111767,O=c1[nH]c(-c2cccnc2)nc2sc(-c3ccccc3)cc12,1,0.66368586,1296 -111776,O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.21358189,18771 -111781,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)no1,0,0.07272821,29038 -111787,CC1CCN(c2ccc(S(=O)(=O)NC3=NCCCCC3)cc2[N+](=O)[O-])CC1,0,0.21201342,18931 -111788,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1,0,0.22705129,17596 -111789,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.07919768,28857 -111798,Cc1cc(C)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)n1,0,0.30759802,11681 -111802,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,0,0.17434295,22349 -111805,COc1ccc(CNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC,0,0.115977064,27085 -111815,O=C(CSc1nccc(=O)[nH]1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1,0,0.40488255,6980 -111818,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CCCCCCC1,0,0.12434771,26539 -111820,O=C(OC1CCOC1=O)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.35538566,9120 -111831,Cc1cccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1,0,0.20577687,19462 -111841,O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1,0,0.42589784,6198 -111853,O=S1(=O)NC(=NCCc2ccccn2)c2ccccc21,0,0.24221073,16326 -111865,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1,0,0.26230863,14834 -111867,Cc1nc2sc(C(=O)OCC(=O)N3c4ccccc4CC3C)c(C)c2c(=O)[nH]1,0,0.3040876,11900 -111873,Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14258519,25169 -111878,c1ccc(-c2nnsc2-c2ncc[nH]2)cc1,0,0.4526213,5441 -111892,O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1,0,0.43567136,5923 -111901,Cc1cc(=O)[nH]c(SCC(=O)NC(C)C2CC3CCC2C3)c1C#N,0,0.12081385,26773 -111905,COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,0,0.32521665,10635 -111906,Cc1cc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)no1,0,0.0746561,28990 -111909,COc1ccc(/C=C/C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1,0,0.4275908,6149 -111913,Nn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1-c1cccnc1,0,0.17282131,22476 -111917,CCOC(=O)c1ccc(S(=O)(=O)Nc2nc3cc(S(=O)(=O)NC4=NCCCCC4)ccc3s2)cc1,0,0.33175176,10289 -111928,CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nccs1,0,0.07899284,28861 -111930,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)no1,0,0.3306204,10330 -111936,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1,0,0.26466167,14645 -111938,CCC(CC)c1nnc(NC(=O)C2=NNC(=O)CC2)s1,0,0.21179254,18948 -111944,S=C(NCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.40663245,6905 -111945,CC(NC(=S)NCCCN1CCOCC1)C1CC2CCC1C2,0,0.22700927,17601 -111949,Cc1cc(C(=O)NCC2COc3ccccc3O2)c2ccccc2n1,0,0.39246148,7461 -111952,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1,0,0.5394854,3226 -111957,O=S(=O)(/N=C(/c1ccccc1)N1CCCCCC1)c1ccccc1,0,0.23706129,16746 -111959,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nncn2C)cc1OC,0,0.12929189,26172 -111972,COCCN=c1scc(C)n1/N=C/C1CC2C=CC1C2,0,0.26307616,14762 -111974,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1c(CN2CCOCC2)nc2ccccc2c1=O,0,0.16717657,22988 -111976,O=C(CSc1ccncc1)Nc1ccc2ccccc2c1,0,0.22886342,17444 -111981,CCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1,0,0.11498665,27155 -111982,Cn1c(N)c(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)n(C)c1=O,0,0.41185522,6712 -111985,Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1ccc(F)cc1,0,0.1573594,23863 -111987,Cn1nc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c2ccccc2c1=O,0,0.28468814,13187 -111997,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.25560027,15346 -112004,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCOCC1,0,0.22792633,17520 -112006,Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2n1,0,0.33253413,10233 -112007,COc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c(=S)n3Cc3ccccc3)c2)cc1,0,0.31870267,11046 -112013,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCOCC1,0,0.28048325,13484 -112014,Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cn1,0,0.13061583,26093 -112018,O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.39891708,7205 -112021,Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NC2CC2)cc1[N+](=O)[O-],0,0.08393943,28695 -112025,CCOc1ncccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.30147466,12060 -112029,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.18826878,21091 -112037,O=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2ccccc2C1,0,0.23651254,16800 -112040,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O,0,0.26696357,14486 -112044,O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11045262,27444 -112057,Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12,0,0.40053004,7139 -112071,O=C(Nc1ccccc1N1CCOCC1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.25440815,15430 -112074,O=C(CSc1nccc(=O)[nH]1)c1ccco1,0,0.11098376,27416 -112077,S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,0,0.23669973,16779 -112102,O=C(COc1ncnc2ccccc12)NCC1CCCO1,0,0.22130905,18098 -112103,O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCCc1ccccc1,0,0.09993706,28003 -112107,Cc1cc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2c2ccccc12,0,0.117122896,27008 -112113,O=C(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.43080673,6053 -112115,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCCn1ccnc1,0,0.11116456,27407 -112118,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N1CCOCC1,0,0.080041066,28828 -112127,CC1=Nc2ccccc2/C1=C/c1sc(=S)n(-c2cccc(C(=O)O)c2)c1O,0,0.44172916,5750 -112137,CC1CC1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,0,0.15813759,23785 -112138,O=C(c1cc2ccccc2o1)N(C1CC1)C1(C(=O)Nc2ccccc2)CCCC1,0,0.31964898,10972 -112147,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCN1CCOCC1,0,0.17362425,22414 -112148,C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)O)ccc2c1=O,0,0.095382534,28232 -112149,CN(C(=S)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1,0,0.18595344,21320 -112158,O=C(CSc1ncn[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.13700883,25614 -112162,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3186083,11053 -112166,O=C(OC1CCOC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1,0,0.30429527,11885 -112168,Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1Cc1ccco1,0,0.26647636,14522 -112171,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCC1,0,0.16138493,23486 -112181,Cc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,0,0.17121293,22633 -112187,O=C(CSC1=NCCS1)NC(NC(=O)CSC1=NCCS1)c1ccccc1,0,0.15220141,24347 -112190,O=C(OCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1O,0,0.18228315,21646 -112203,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CCC1,0,0.1145724,27192 -112209,CC1CCC(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1,0,0.13987793,25398 -112211,O=C(NCCc1ccccc1)C(=Cc1ccc(C(=O)O)cc1)C(=O)NCCc1ccccc1,0,0.20208612,19812 -112213,COc1ccc(O)c(C(=O)c2cnn(-c3ccccn3)c2)c1,0,0.4728974,4847 -112223,CC(=O)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1,0,0.3681802,8502 -112224,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.081240654,28777 -112225,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1,0,0.22753304,17552 -112230,O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1,0,0.13796705,25545 -112242,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(=O)[nH]c1,0,0.2733051,14013 -112254,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1,0,0.22146526,18085 -112259,O=S(=O)(c1ccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c(Cl)c1)N1CCOCC1,1,0.23673232,16774 -112260,Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2ccncc2)ccc2cccnc12,1,0.8404236,157 -112281,O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.17932567,21924 -112282,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O,0,0.25094205,15678 -112296,O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2ccccc2n1,0,0.36921573,8448 -112299,O=C(OC1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2281142,17504 -112300,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2ccccc12,0,0.58337504,2416 -112311,CN(C)C(CNC(=O)CCOc1ccccc1)c1ccco1,0,0.20463513,19584 -112316,CCCn1c(SCC(=O)NC2CCCc3ccccc32)n[nH]c1=O,0,0.21310452,18824 -112320,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnccn1,0,0.24136029,16385 -112336,CCCn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O,0,0.17666207,22151 -112344,CN1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.17306776,22454 -112357,O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.21423447,18712 -112374,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)C2CCC(=O)N2)cc1,0,0.49789876,4153 -112380,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.50705546,3931 -112398,O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccncc1,0,0.6109566,1983 -112402,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCC2C)c1,0,0.37800813,8069 -112405,O=C1CN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CCN1,0,0.7091905,857 -112407,CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1,0,0.41457808,6602 -112422,O=C(N/N=C/c1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.14067411,25320 -112423,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccco1,0,0.37632933,8134 -112425,CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(=O)n(C)n2)CC1,0,0.33812624,9931 -112430,CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC,0,0.14924665,24619 -112431,O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.11381833,27242 -112444,CSc1ncccc1C(=O)NC1CCCCCC1,0,0.15775503,23824 -112448,O=C(CSc1n[nH]c(-c2ccccc2F)n1)NCC(=O)Nc1ccc(F)c(F)c1F,0,0.19710864,20261 -112451,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cccnc1Cl,0,0.29480395,12450 -112460,Cc1sc2nc(CN3CCCC3)nc(NCc3ccncc3)c2c1C,0,0.24657162,16001 -112464,Cc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)no1,0,0.06078772,29298 -112481,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncn[nH]2)cc1,0,0.28295845,13325 -112482,CN(Cc1cccs1)C(=O)CCc1c[nH]c2ccccc12,0,0.22922896,17412 -112485,O=C(Nc1ccc(N2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCC1,0,0.3303936,10339 -112489,Cc1ccc(C)c(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1,0,0.21963833,18233 -112507,O=C(CSc1ncccn1)N1CCC(Cc2ccccc2)CC1,0,0.16091001,23539 -112510,O=C(OCC(=O)N1CCCCC1)c1ccccc1SCC(=O)N1CCCCC1,0,0.067086704,29155 -112514,Cc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1,0,0.05438743,29391 -112518,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)cc1,0,0.3618754,8831 -112519,COC(=O)c1c(O)cc(=O)n2c1CCCCC2,0,0.26966366,14271 -112520,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCOCC1,0,0.29165167,12649 -112523,O=C(OCC(=O)N1CCc2ccccc2C1)c1cccnc1Cl,0,0.2757531,13825 -112525,Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1,0,0.6073626,2040 -112529,Cc1cc(C(=O)CN2C(=O)CN(C)C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11493433,27160 -112542,COc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.34174693,9746 -112543,Cc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1,0,0.14127366,25263 -112545,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCCc3ccccn3)c2n1,0,0.22947502,17392 -112547,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC1CCCCCCC1,0,0.18847716,21076 -112548,COc1ccc(CCNC(=O)COc2nncc3ccccc23)cc1,0,0.27429804,13926 -112556,O=C(NCc1ccncc1)c1cncc(Br)c1,0,0.2431405,16266 -112557,COc1ccccc1NC(=O)Cc1noc(CSc2n[nH]c(N)n2)n1,0,0.1366176,25639 -112567,C=CCN=c1scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccccn1,0,0.64041024,1558 -112568,COc1cc(CCC(=O)OCC(=O)NCC2CCCCC2)cc(OC)c1OC,0,0.26905224,14309 -112569,O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1,0,0.79756665,291 -112570,N/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)c1ccccn1,0,0.52542067,3516 -112574,Cn1ccnc1C(=O)c1cc(SCC(=O)N2CCOCC2)nc2ccccc12,0,0.11839027,26929 -112589,O=C(COc1cccc(Br)c1)N/N=C1\CCSC1,0,0.32686207,10550 -112605,O=C(Nc1ccncc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15976764,23647 -112607,Cc1nc(C/C(=N\Nc2ccccc2)c2ccc(O)cc2O)cs1,0,0.5078645,3912 -112613,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.4137244,6639 -112629,Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1,0,0.20350398,19668 -112630,O=C(COC(=O)CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,0,0.16378456,23264 -112640,O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCN(Cc2ccccc2)CC1,0,0.20984705,19135 -112642,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCO3)ccc2N2CCCC2)cc1,0,0.30259314,11986 -112644,O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.27693528,13749 -112653,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15006852,24542 -112659,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(=O)[nH]c1,0,0.20838375,19256 -112667,Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O,0,0.10187918,27910 -112668,Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1,1,0.9427207,26 -112671,Cc1cc(C)n2nc(SC(C)C(=O)Nc3ccc(Cl)cn3)nc2n1,0,0.43089125,6050 -112674,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1,0,0.31457284,11274 -112678,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1,0,0.43772575,5856 -112682,O=C(c1ccco1)N1CCN(C(=S)NC2CC3CCC2C3)CC1,0,0.19869317,20131 -112688,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])n1,0,0.24581552,16063 -112698,COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1S(=O)(=O)N1CCOCC1,0,0.26823628,14370 -112699,COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O,0,0.19618104,20351 -112712,COc1ccc(N2C(=O)CC(NNC(=O)c3cc(C)oc3C)C2=O)cc1,0,0.27709615,13736 -112714,O=C(COc1ccccc1C(=O)NCc1ccncc1)Nc1ccc(Br)cc1,0,0.1460676,24889 -112715,CC1CCC2(CC1)NC(=O)N(Cc1nnc(-c3cccs3)o1)C2=O,0,0.14555506,24929 -112717,Cc1cc(C)n2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nc2n1,0,0.16360405,23279 -112726,COc1ccc(NC(=O)CC2CC3CCC2C3)cn1,0,0.2059089,19447 -112727,O=C(Nc1ccccc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCC1,0,0.37026668,8394 -112731,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccn1,0,0.30599177,11778 -112734,C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O,0,0.16365622,23274 -112741,O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccco1,0,0.23056436,17293 -112748,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.29266354,12580 -112751,Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)C(C)C)c1,0,0.17875499,21984 -112757,COc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)c3ccccc3n2)cc1,0,0.5953688,2206 -112777,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1CCN(c2ccccc2)CC1,0,0.16554183,23121 -112784,CSc1nc2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2s1,0,0.3429909,9675 -112794,CC(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.17939074,21918 -112804,COc1cc2ccccc2cc1C(=O)NCC(c1cccs1)N(C)C,0,0.3111571,11469 -112810,O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1,0,0.1584004,23768 -112815,Cc1ccc(C)n1-c1ccc(C(=O)NN=C2CCCC2)cc1,0,0.47653535,4751 -112820,CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1,0,0.22799768,17516 -112822,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCCc1ccc(F)cc1,0,0.11291292,27291 -112824,CC1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1,0,0.24023329,16479 -112826,COc1ccc(NC(C)=O)cc1NC(C)c1nc2sc(C)c(C)c2c(=O)[nH]1,0,0.5115817,3828 -112836,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccncc3)CC2)cc1,0,0.21997437,18201 -112845,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CCCC1,0,0.32931152,10400 -112851,COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2C(C)N2CCCCC2)cc1,0,0.0816826,28763 -112852,O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.20196177,19827 -112855,N=C1C(c2ccccc2)=C(O)CN1c1cccc2ccccc12,0,0.6279365,1729 -112856,O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC1CCCO1,0,0.17612824,22198 -112867,COc1ccc(C(CNC(=O)COc2ccccc2-c2ccccc2)N2CCOCC2)cc1,0,0.46576327,5044 -112883,O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1N1CCOCC1,0,0.17541349,22264 -112893,Cc1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1,0,0.103386715,27834 -112903,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1,0,0.5149105,3752 -112911,O=C(NCc1ccncc1)c1cc2ccccc2nc1Cl,0,0.30859816,11622 -112912,O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)C1CCC1,0,0.121581525,26723 -112917,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccco1,0,0.2912524,12689 -112918,O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCOCC1)c1cccs1,0,0.05384582,29400 -112919,COc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1,0,0.20915121,19193 -112922,COc1ccc(CNC(C)C(=O)Nc2ccc3ccccc3c2)cc1OC,0,0.4212441,6365 -112925,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1,0,0.22823343,17495 -112927,O=c1[nH]nc(SCc2nc3ccccc3s2)n1C1CC1,0,0.22501853,17757 -112933,O=C(COC(=O)CCC(=O)c1cccs1)NC1CC1,0,0.038602464,29517 -112936,CC(Sc1nnnn1C)C(=O)NC(=O)NC1CCCCC1,0,0.22269876,17956 -112939,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCCc1ccc3c(c1)OCCO3)C2=O,0,0.14025608,25357 -112951,c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1,0,0.18964182,20975 -112955,Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.28867865,12880 -112963,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.346224,9543 -112968,O=C(NCc1ccco1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1,0,0.15726705,23878 -112976,COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C)on1,0,0.305558,11808 -112982,O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,0,0.2731926,14018 -112986,CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N(CC)C4CCS(=O)(=O)C4)cc3C2=O)cc1,0,0.28829855,12917 -112988,Cc1sc2nc(CN3CCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C,0,0.36741552,8536 -112992,CCCN(C(=O)CN1C(=O)NC2(CCCCCC2)C1=O)C1CCS(=O)(=O)C1,0,0.14620279,24871 -113005,COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.31069916,11499 -113021,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCCCC1,0,0.105262876,27736 -113025,N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1,0,0.28000998,13522 -113029,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1,0,0.14012703,25371 -113030,O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CC1,0,0.21223477,18908 -113033,Cc1ccc(/C=C/C(=O)NCc2cccs2)o1,0,0.2934984,12532 -113043,Cc1sc2nc3c(C(=O)N4CCCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C,0,0.2660699,14554 -113044,O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2c(Br)cc(Br)cc12,0,0.286533,13052 -113048,COc1ccc(C(=O)C(Cc2cc(C(C)=O)ccc2OC)N2CCCC2)cc1,0,0.16748822,22954 -113049,O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCCC1=O,0,0.20027015,19983 -113061,O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.15635887,23958 -113068,COc1cc2nc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2cc1OC,0,0.6698375,1229 -113069,Cc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.2483892,15865 -113088,O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.17882496,21972 -113094,O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,0,0.11883012,26902 -113095,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.15719962,23885 -113098,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2,0,0.10889935,27529 -113104,O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1042028,27791 -113120,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.16639946,23047 -113132,Cc1cc(C(=O)NNC(=O)CCC2CCCCC2)c(C)o1,0,0.32668674,10560 -113141,Cc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1,0,0.48389202,4544 -113142,Cc1cc(C)n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2n1,0,0.44096377,5774 -113145,CC1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC(C)O1,0,0.09104005,28425 -113156,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1,0,0.11417461,27217 -113165,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1ccnc1,0,0.4879921,4457 -113178,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,0,0.09502499,28250 -113191,CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C,0,0.2394278,16544 -113199,O=C(N=C1N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.35066494,9341 -113222,O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2,0,0.25163463,15633 -113232,O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCCC1,0,0.14124496,25268 -113236,Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1,0,0.32986593,10364 -113241,Cc1cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08080206,28795 -113242,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.19455212,20526 -113244,CCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1,0,0.261018,14946 -113245,CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)[nH]c(=S)c2c1C,0,0.7402024,631 -113251,O=C(COC(=O)C1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.18155268,21708 -113252,O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O,0,0.3693471,8437 -113273,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCC1,0,0.41673902,6535 -113282,O=C(CCc1nc2ccccc2s1)OCC(=O)c1ccc[nH]1,0,0.21352457,18779 -113295,Cc1ccc(NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.14702101,24806 -113300,O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1,0,0.3146042,11272 -113309,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)N(Cc1ccccc1)Cc1ccccc1,0,0.3013784,12065 -113315,Cn1c(C2CCCCC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,0,0.30941138,11569 -113316,O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1cccs1,0,0.094341524,28279 -113339,Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCC1,0,0.2550808,15378 -113341,COc1cccc(CN(C)CC(=O)Nc2ccccc2N2CCOCC2)c1OC,0,0.28573555,13106 -113344,CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)n[nH]c1=O,0,0.21184017,18944 -113348,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.24387062,16204 -113351,CN1CCN(S(=O)(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)CC1,0,0.24524784,16093 -113352,CC1CN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC(C)O1,0,0.13744108,25586 -113354,O=C(COC(=O)CCN=C1NS(=O)(=O)c2ccccc21)NC1CCCCCCC1,0,0.084816225,28659 -113361,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.36699927,8553 -113364,O=c1[nH]nc(-c2cccs2)c2ccccc12,0,0.4364385,5895 -113366,CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(O)c3ccccc3oc2=O)c1,0,0.52083516,3622 -113368,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)NCc2ccco2)c1,0,0.37848568,8042 -113371,O=C(COC(=O)CCC(=O)c1cccs1)NC(=O)c1ccc(OC(F)F)cc1,0,0.07702234,28920 -113375,COc1ccc(-c2cc(-c3nnc(COC(=O)c4ccncc4)o3)c3ccccc3n2)cc1OC,0,0.26430315,14669 -113377,O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2,0,0.17394607,22381 -113387,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.35202283,9286 -113390,CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,0,0.26131865,14922 -113396,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1,0,0.38670313,7713 -113398,Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)oc2ccccc12,0,0.4593452,5244 -113407,CCOC(=O)C1=C(C)C/C(=N\NC(=O)c2ccccc2O)CC1,1,0.4893112,4421 -113412,Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1,0,0.13401641,25845 -113428,CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21,0,0.7224915,750 -113430,CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1,0,0.07195626,29050 -113433,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C,0,0.32421732,10694 -113441,O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCOCC1,0,0.2514095,15646 -113442,O=C(Nc1nnc(C2CC2)s1)c1ccco1,0,0.23061313,17288 -113447,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCO3)C2=O,0,0.10279917,27873 -113456,COc1ccc(NS(=O)(=O)c2ccc(N3CC(O)=C(c4ccccc4)C3=N)cc2)cc1,0,0.48667678,4481 -113462,O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1c(F)cccc1Cl,0,0.19171062,20792 -113472,O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ncccn2)CC1,0,0.38457265,7796 -113478,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)OC(C)C(=O)N(C)c1ccccc1,0,0.13989183,25393 -113482,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.5921152,2265 -113483,O=C(N/N=C/c1cccnc1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.32406142,10701 -113484,CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccncc2)c1,0,0.26332605,14745 -113497,O=C(O)c1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1,0,0.3926926,7449 -113499,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2,0,0.1253761,26451 -113501,Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1,0,0.2610764,14934 -113516,O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.22948602,17391 -113524,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,0,0.18216047,21656 -113526,CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2,0,0.04387066,29487 -113536,O=c1c2ccccc2c(C=Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(O)n1Cc1ccccc1,0,0.45312402,5422 -113539,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccco1,0,0.15765502,23830 -113541,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccn1)C1CCCCC1,0,0.14811161,24710 -113545,O=C(CSc1ncn[nH]1)NC1CCCc2ccccc21,0,0.233563,17042 -113547,COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1,0,0.4157789,6565 -113549,CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc3ccccc3o2)c1,0,0.12705314,26331 -113557,Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1,0,0.26251677,14817 -113565,O=C(CCCc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1,0,0.37036413,8388 -113573,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccn1,0,0.31440285,11284 -113577,O=C(Nc1ccccc1-c1ccccc1)C1CCC1,0,0.3007299,12103 -113582,O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCC1,0,0.15078138,24471 -113584,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C)cc1OC,0,0.25560984,15345 -113591,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.26244995,14820 -113597,CCN(CC)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1,0,0.3408959,9801 -113607,O=c1c2ccccc2c(-c2n[nH]c(=S)o2)nn1Cc1ccccc1,0,0.32339627,10757 -113608,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccco1)Cc1cccs1,0,0.2245662,17794 -113615,O=c1oc2ccccc2c(O)c1C=Nc1cccnc1,0,0.37349394,8262 -113621,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.2595647,15046 -113628,Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n(N)c1=O,0,0.1374689,25583 -113629,COCCCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.23289588,17099 -113633,COCCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.16412334,23238 -113638,CCCN(CC1CC1)C(=S)NC(=O)C1CC1,0,0.3642785,8685 -113643,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,0,0.1880236,21120 -113646,CC(=O)Nc1ccc(/C=N/N2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc1,0,0.48225224,4591 -113647,O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2,0,0.12725627,26317 -113649,O=C(NN=C1CCCCCC1)c1cccnc1,0,0.33757684,9952 -113662,Cc1nn2c(=S)[nH]nc2[nH]c1=O,0,0.13951698,25434 -113665,Cc1cc(C)n(-c2n[nH]c(=O)c3ccccc23)n1,0,0.5253451,3520 -113666,NC1=NC(=Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21,0,0.60559034,2062 -113672,Cc1cc(C)c(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1,0,0.36115208,8851 -113674,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(N2CCOCC2)cc1,0,0.28479695,13174 -113679,O=C(NC1CCCc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.33721578,9972 -113685,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cn2ccccc2n1,0,0.32513064,10641 -113688,Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21434297,18705 -113693,CC1=C(C(=O)N2CCOCC2)C(c2ccc(-c3ccccc3)cc2)NC(=S)N1,0,0.29164532,12650 -113695,O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(=O)c2ccccc2o1,0,0.20007744,20002 -113698,CC(=O)c1c(C)[nH]c(C(=O)N(C)C(c2ccccc2)c2ccccc2)c1C,0,0.4195462,6419 -113699,O=C(NCc1ccncc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.21879283,18318 -113712,Cc1nn(Cc2ccccc2)c(Cl)c1/C=C1\NC(=S)NC1=O,0,0.59217376,2262 -113719,Nc1nnc(SCn2nnc3ccccc3c2=O)s1,0,0.14166485,25234 -113722,O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.36306262,8769 -113724,O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.59067774,2285 -113727,CCn1c2ccccc2c2cc(NC(=O)CSc3nccc(=O)[nH]3)ccc21,0,0.4243442,6252 -113729,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ccccn2)CC1,0,0.21576224,18581 -113733,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCc1ccco1,0,0.19309151,20662 -113736,NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1,0,0.2267611,17620 -113738,O=S(=O)(c1cccc(-c2nnc3n2CCCCC3)c1)N1CCOCC1,0,0.12808065,26254 -113741,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.41326448,6652 -113749,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NC1=NCCS1,0,0.26887816,14324 -113756,c1ccc(P(c2ccccn2)c2ccccn2)cc1,0,0.33880225,9895 -113758,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(-n4cnnn4)c3C)cc2)cc1,0,0.35903522,8953 -113761,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccncc2)nc2ccccc12,0,0.2675052,14439 -113764,CN(CC(=O)NC1CCCc2ccccc21)C1CCCCC1,0,0.36581737,8609 -113767,CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)ccc21,0,0.4344045,5960 -113780,COc1ccc(NCC(=O)NN=C(Cc2ccccc2)Cc2ccccc2)cc1,0,0.45503232,5367 -113781,O=C(c1nnc(-c2ccccc2)o1)C1CC1,0,0.17290397,22465 -113787,Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nnc(C4CC4)s3)cc2)cc1,0,0.33655825,10024 -113801,Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1,0,0.27049735,14205 -113802,OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1,0,0.49227604,4322 -113803,O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,0,0.2856759,13110 -113813,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1,0,0.2116422,18956 -113814,O=C(CSc1ncnc2[nH]ncc12)Nc1cccc(Oc2ccccc2)c1,0,0.26102492,14944 -113820,N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19345924,20626 -113830,COc1ccc(-c2csc(NC(=O)Cc3cccc4ccccc34)c2C(=O)O)cc1,0,0.30267707,11982 -113835,O=C1COc2ccc(-c3csc(NCCc4ccccc4)n3)cc2N1,0,0.5361128,3294 -113841,CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4ccccc43)c2)CC1,0,0.19056532,20895 -113844,O=C(CCNC(=O)c1ccccc1Cl)Nc1nnc(C2CC2)s1,0,0.15434964,24157 -113858,O=C(CNC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.1651511,23164 -113863,CC(=O)NC(C)c1nc2ccccc2n1CC(=O)NC(C)CCc1ccccc1,0,0.25764453,15195 -113871,O=C(COC(=O)c1cc2ccccc2cc1O)NC(=O)NCc1ccco1,0,0.27960837,13542 -113895,O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3292182,10406 -113907,CN(c1ccc(OCC(=O)OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1,0,0.124596395,26512 -113920,CC1CCCC(C)N1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.24143086,16379 -113921,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1C,0,0.14864762,24666 -113930,O=C(Nc1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Cl,0,0.42314976,6297 -113932,Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1,0,0.16939548,22780 -113933,Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.22725384,17582 -113937,O=C(COC(=O)Cc1ccccc1F)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.11442764,27203 -113938,COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCOCC1,0,0.12409292,26562 -113948,Cc1cc(=O)[nH]c(N/N=C/c2c(C)oc3ccccc23)n1,0,0.65406394,1390 -113953,Cc1sc2nc(CSc3ncn[nH]3)[nH]c(=O)c2c1C,0,0.31309742,11356 -113963,O=C(N=C1N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.34440914,9607 -113971,Cc1cc(=O)[nH]c(SCc2cn3ccccc3n2)n1,0,0.087681554,28547 -113978,O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.08111671,28783 -113979,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1,0,0.19701712,20272 -113981,O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccn2)CC1,0,0.29020813,12760 -113982,CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1,0,0.092834316,28346 -113989,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNCC(=O)Nc3cc(F)ccc3F)C2)cc1,0,0.053173658,29408 -113994,CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1,0,0.07894671,28863 -113996,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC1,0,0.23388298,17017 -114004,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nccs2)cc1,0,0.30667958,11737 -114012,O=S1(=O)CCN2N=C(C34CC5CC(CC(C5)C3)C4)SC2=N1,0,0.18085225,21777 -114018,O=C(O)c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc12,0,0.10976308,27489 -114019,Cc1cc(=O)[nH]c(SCC(=O)NCC2CCCCC2)c1C#N,0,0.16559485,23114 -114025,O=S1(=O)CCN2C(c3cccc4ccccc34)=CSC2=N1,0,0.35645813,9074 -114028,COc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1,0,0.15384577,24210 -114031,Cc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1,0,0.52088714,3620 -114033,O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.36115152,8852 -114040,CC1(C)CC(=O)C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1,0,0.17499593,22301 -114043,Cc1cc(=O)[nH]c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1,0,0.09566623,28222 -114044,O=C(COC(=O)c1ccccc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.212281,18903 -114049,CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1c(O)ccc2ccccc12,0,0.54813987,3042 -114062,Cc1csc(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)n1,0,0.18634325,21277 -114063,COc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1OC,0,0.14760853,24757 -114073,Nc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1,0,0.07357547,29016 -114074,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1,0,0.34013346,9841 -114078,O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,0,0.121505424,26727 -114079,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nnc1-c1ccncc1,0,0.1180604,26952 -114083,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2)CC1,0,0.12688932,26345 -114090,COc1ccc(-c2onc(C)c2-c2ccc3c(c2)OCCO3)c(O)c1,1,0.53282,3344 -114095,C/C(=N\NC(=O)c1ccc(O)cc1)c1cc2ccccc2o1,0,0.5435824,3144 -114098,O=C(CNS(=O)(=O)/C=C/c1ccccc1)OC1CCOC1=O,0,0.43073797,6056 -114103,CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O,0,0.30855104,11625 -114123,CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1,0,0.37634012,8133 -114125,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1,0,0.2202058,18179 -114126,O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)N1CCCCC1,0,0.13003488,26129 -114132,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.13691396,25622 -114137,O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.13573307,25702 -114142,O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N(c1ccccc1)c1ccccn1,0,0.15933023,23687 -114145,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cn2ccccc2n1,0,0.3093584,11571 -114148,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)o1,0,0.22969534,17372 -114149,C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1,0,0.34722915,9484 -114155,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1CCCC1,0,0.1673574,22969 -114159,O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccs1,0,0.12511963,26474 -114162,O=c1[nH]snc1N1CCOCC1,0,0.13198107,25994 -114164,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=O)NC1CCCCC1,0,0.1860387,21309 -114171,Cc1ccc2nc(CSc3nnc(-c4ccncc4)n3C)cc(=O)n2c1,0,0.15443128,24153 -114173,Cc1ccc(NC(=O)CNc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C,0,0.27338845,14004 -114184,CCOC1(/N=C(\C)NS(=O)(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C,0,0.4201236,6403 -114189,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.53647745,3287 -114196,O=C(C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1,0,0.21559034,18595 -114204,COc1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OCc1c(C)noc1C,0,0.3924802,7459 -114207,CCCCCc1nnc(NC(=O)c2ccc(=O)n(C)n2)s1,0,0.2620294,14856 -114209,CN(C)C(CNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)Cc1ccccc1,0,0.15467636,24124 -114211,COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cn1,0,0.14968848,24578 -114218,CCCc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.068977304,29122 -114220,CCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.29693538,12322 -114227,CN(Cc1ccccc1)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O,0,0.20889845,19212 -114231,O=C(NCc1ccccn1)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.32099527,10891 -114244,NNC(=O)c1ccc2c(c1)S(=O)(=O)NNC2=O,0,0.21495822,18646 -114253,O=C(CSc1cccc2cccnc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.4315132,6032 -114256,CCCN(CC1CC1)C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22643958,17646 -114257,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1,0,0.1811664,21743 -114282,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2CC=CCC2)c1,0,0.30459636,11860 -114294,O=C(OCc1nnc(-c2ccccc2)o1)c1cc2ccccc2cc1O,0,0.3427139,9688 -114298,CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1,0,0.38453197,7798 -114299,Cc1sc2nc(CC(=O)N3CCCC3)[nH]c(=O)c2c1C,0,0.19421667,20551 -114302,Cc1cc(C)n2c(SCc3nnc(-c4cccs4)o3)nnc2n1,0,0.19974586,20032 -114304,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)N2CCCCC2)cc1,0,0.25829497,15139 -114327,Cc1ccccc1-n1c(SC2CCOC2=O)nnc1-c1ccncc1,0,0.20848787,19247 -114329,O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1,0,0.19996509,20017 -114331,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC(c3ccccc3)N(C)C)c2C)cc1,0,0.428091,6135 -114335,COc1ccc(C(C)=O)cc1COC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.038817883,29513 -114340,O=C(O)CC/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1,0,0.5880415,2337 -114342,COc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1,0,0.44884717,5539 -114345,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC2CCCCC2)c1,0,0.20049539,19958 -114347,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.27816272,13641 -114348,O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.1946923,20506 -114355,O=C(NN1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12,0,0.3895827,7574 -114357,CC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1,0,0.2661118,14550 -114360,Cc1c(C(=O)Cc2ccccc2)n(C)c2ccccc12,0,0.368196,8501 -114361,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCCC3)c2n1,0,0.16026147,23604 -114366,Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)oc2ccccc12,0,0.4593452,5245 -114367,Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nnc1-c1ccccc1,0,0.148721,24658 -114370,Cc1nc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cs1,0,0.40353686,7028 -114372,CN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1,0,0.13083908,26079 -114375,CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O,0,0.7997862,279 -114399,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NCCc1ccc(F)cc1,0,0.134596,25796 -114410,CC(NC(=S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.26858395,14345 -114414,C=CCn1c(SC)nnc1C1COc2ccccc2O1,0,0.11157161,27380 -114429,CCOC(=O)c1sc(NC(=O)CCN2CCC(C)CC2)c(C(=O)OCC)c1C,0,0.22060451,18144 -114430,CC1(CCc2ccccc2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O,0,0.19952159,20053 -114440,NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)CC1,0,0.13762406,25568 -114447,O=S(=O)(c1ccc(N2CCCC2)nc1)N1CCCC1,0,0.16879399,22830 -114456,CCN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1,0,0.1561725,23978 -114458,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(C2CC2)s1,0,0.24733372,15943 -114460,Cc1cccc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)n1,0,0.50359493,4015 -114461,O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1,1,0.7425256,612 -114465,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2cccs2)c1,0,0.21650904,18503 -114474,Nc1nc(SCC(=O)NC2CCCc3ccccc32)n[nH]1,0,0.2684902,14351 -114487,CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0,0.107233725,27626 -114495,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.11145848,27387 -114498,O=C1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2N1,0,0.48408017,4535 -114504,O=C(CN1CCN(c2ccccc2O)CC1)NC(=O)NC1CCCC1,0,0.32106957,10885 -114506,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1,0,0.22943103,17393 -114509,CC(OCC(O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1,0,0.57236785,2630 -114544,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.113752514,27246 -114547,C/C(=N\N=C(c1ccccc1)c1ccccc1)c1ccco1,0,0.48010337,4654 -114552,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1,0,0.14735322,24774 -114553,CC1(C)Cc2cccc(Oc3ccc(S(=O)(=O)N4CCCC4)cn3)c2O1,0,0.31254143,11390 -114558,CC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCCCc1ccccc1,0,0.21152847,18969 -114559,O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2ccccc2C1,0,0.41958657,6413 -114561,O=C(CSc1nnc(NC2CCCCC2)s1)NCc1ccco1,0,0.19362466,20604 -114563,O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)c1ccccc1,0,0.19952631,20052 -114575,O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1,0,0.15081184,24469 -114578,COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCC1,0,0.20660637,19400 -114582,O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,0,0.23333344,17061 -114591,O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.11643756,27056 -114597,CCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1)c(=O)n2Cc1ccccc1,0,0.3257321,10610 -114599,O=C(COc1cccc2ccccc12)NCc1cccnc1,0,0.31587052,11198 -114617,Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCC3)nc2n1,0,0.12825796,26247 -114627,O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0,0.18760952,21158 -114633,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc2c(c1)CCC2,0,0.13214692,25983 -114636,N=C1c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.37363496,8255 -114640,c1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1,0,0.11244532,27326 -114649,CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.17512834,22282 -114656,Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12,0,0.24286824,16282 -114664,COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.22372736,17867 -114672,O=C(COC(=O)c1cccc2ccccc12)NCC1CCCO1,0,0.15677762,23926 -114680,CC1(C)Cc2cccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cn3)c2O1,0,0.29841596,12248 -114681,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12029813,26800 -114694,O=C1CCC/C(=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1,0,0.40012234,7160 -114699,COc1ccc(C(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.30762586,11678 -114701,COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.39828134,7230 -114705,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,1,0.75631845,525 -114707,O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.24591565,16055 -114710,CC(C(=O)NCC1CCCCC1)N1CCc2ccccc2C1,0,0.18066716,21789 -114739,Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccccn2)cc1,0,0.27567023,13831 -114740,O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCC1CCCO1,0,0.31540075,11222 -114744,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)/C=C/c1cccs1,0,0.29006508,12768 -114750,O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1)N1CCCC1,0,0.14074516,25310 -114753,O=C(Nc1nnc(C2CC2)s1)C1CCCCN1S(=O)(=O)c1ccccc1,0,0.23996349,16501 -114759,O=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCC3,0,0.36314273,8767 -114764,CC(NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2,0,0.116844825,27030 -114776,COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCCCC3)ccc2N2CCOCC2)cc1,0,0.30119333,12077 -114780,O=S(=O)(Nc1ccncc1Cl)c1ccc2ccccc2c1,0,0.3546121,9173 -114784,CC(=O)C(Cc1ccccc1)NC(=O)CN1CCc2ccccc2C1,0,0.1070916,27631 -114789,CCOc1ccc(-n2c(O)c(/C=N/Nc3nnc(C)c(=O)[nH]3)c3ccccc3c2=O)cc1,0,0.34015316,9839 -114790,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)c1,0,0.32017234,10946 -114792,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.16838987,22869 -114798,CCN(CC(=O)NC1CCS(=O)(=O)C1)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1,0,0.18009117,21851 -114799,Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.10899271,27523 -114807,CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1,0,0.20297952,19724 -114809,COc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.19172433,20788 -114810,O=C(CSc1nnc2ccccn12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15261118,24314 -114814,COc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.3127741,11378 -114819,O=c1[nH]c(-c2ccccc2)nc2sc(-c3ccccc3)cc12,1,0.70097864,926 -114823,Cc1[nH]c2ccccc2c1C(O)c1ccncc1,0,0.47799307,4716 -114827,CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,0,0.265942,14562 -114828,COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.3323561,10244 -114836,O=C(CSc1ncn[nH]1)c1cc2ccccc2o1,0,0.14385219,25067 -114839,Cc1ccccc1CSCc1nc(N)nc(Nc2ccccc2C)n1,0,0.2397206,16520 -114842,Fc1ccccc1SCc1nnc(-c2ccccc2Br)o1,0,0.17886545,21968 -114846,COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC,0,0.18921903,21009 -114855,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(OCC2CCCO2)cc1,0,0.22741081,17562 -114859,O=c1[nH]c(-c2ccccn2)nc2sc(-c3ccccc3)cc12,1,0.7309721,690 -114865,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc21,0,0.09590714,28212 -114881,S=c1[nH]nc(C2CC2)n1Cc1ccccc1,0,0.17267948,22488 -114882,O=C(COC(=O)c1cccc(C(=O)OCC(=O)NC2CC2)n1)NC1CC1,0,0.058218192,29343 -114884,Cc1noc(C)c1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14625224,24869 -114887,CCc1nnc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)s1,0,0.18899518,21028 -114893,CCCc1cc(=O)[nH]c(SCCCCN2C(=O)c3ccccc3C2=O)n1,0,0.07331822,29023 -114902,O=C(c1ccco1)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,0,0.33491427,10108 -114906,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.2725269,14068 -114907,O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3951848,7353 -114909,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1,0,0.26007885,15006 -114911,CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1,0,0.26007885,15007 -114917,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.34800822,9454 -114919,ClC1(Cl)CC1CSc1ncn[nH]1,0,0.15192148,24379 -114921,Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1,0,0.40099198,7119 -114923,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCOCC1,0,0.26926318,14295 -114940,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.46832117,4978 -114945,O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCc1ccccn1,0,0.216042,18548 -114951,CC1CCCC(NC(=O)CSC2CCCCC2)C1C,0,0.2922482,12606 -114953,O=C(NCC1CCCCC1)c1cccc(S(=O)(=O)NCc2cccnc2)c1,0,0.13368683,25864 -114963,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1,0,0.14785562,24730 -114964,COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2=O)cc1,0,0.15997723,23628 -114971,O=C(CSC1=NCCS1)c1ccc(Cl)cc1,0,0.1871324,21207 -114978,CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21,0,0.5888877,2328 -114981,CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,0,0.28410113,13230 -114987,COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1,0,0.15398282,24196 -114993,Nn1c(SCC(=O)N2CCOCC2)nnc1C1CC1,0,0.080948465,28789 -114995,O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1,0,0.40103623,7117 -115013,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.39465624,7375 -115018,CCC1(C)NC(=O)N(/N=C/c2cc(OC)c(O)c(OC)c2)C1=O,0,0.38061994,7956 -115020,CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccccn2)c1,0,0.29651833,12352 -115024,O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1,0,0.3211157,10881 -115031,Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.16384159,23256 -115032,COc1ccc(C(CNC(=O)c2ccco2)N2CCCCC2)cc1,0,0.21711203,18457 -115035,O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.34404522,9621 -115043,O=C(NNC(=S)NCC1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15922219,23692 -115047,COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)NC1CCCC1,0,0.28663382,13047 -115048,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc21,0,0.19398132,20569 -115053,COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1,0,0.5023494,4045 -115058,O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1c(F)cccc1F,0,0.23301508,17081 -115060,Cc1cccc(N2N=C(C(=O)N3CC(=O)Nc4ccccc43)CCC2=O)c1,0,0.42401305,6263 -115071,Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)s1,0,0.129034,26197 -115075,O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.21930863,18267 -115078,O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.44314063,5706 -115080,CCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1cccc(C)c1,0,0.20318007,19701 -115087,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.2362012,16822 -115088,Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.11152932,27384 -115092,CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)CC1,0,0.4591966,5249 -115095,Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC3)CC2)c(C)o1,0,0.37508672,8193 -115104,Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCn4c3nc3ccccc34)C(C)C)cc2s1,0,0.0692916,29115 -115109,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1,0,0.11575391,27103 -115110,COc1ccc(CCNC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1OC,0,0.15549695,24041 -115116,Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C,0,0.29345748,12535 -115117,CCOC(=O)N1CCC(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1,0,0.29549858,12406 -115120,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(C)cc(=O)oc3c2)CC1,0,0.30126837,12073 -115123,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.06768827,29141 -115124,O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F,0,0.10324467,27847 -115128,CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1,0,0.17503764,22297 -115131,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1,0,0.3376008,9951 -115136,COc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1,0,0.50664246,3944 -115137,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1,0,0.1456663,24917 -115138,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21,0,0.20577343,19464 -115141,O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2,0,0.09510127,28245 -115142,COc1ccc(C2OC(=O)CC2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC,0,0.41480303,6594 -115143,COc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.43007448,6075 -115146,CCOC(=O)N1CCC(NC(=O)C2CCN(Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)CC1,0,0.22254255,17971 -115148,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCCC1)cn2C,0,0.16725384,22978 -115149,CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)Cc1ccccc1,0,0.165874,23087 -115157,COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.2264336,17647 -115175,Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,0,0.076307215,28944 -115188,O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,0,0.29548866,12407 -115191,Cc1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C,0,0.41001865,6770 -115197,Cn1c(=O)cc(OCCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.33757094,9953 -115198,CCN(CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C)c1ccccc1,0,0.13523264,25742 -115200,CCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1,0,0.13656019,25643 -115203,Cn1c(=O)cc(SCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2cc(Cl)ccc21,0,0.18349771,21551 -115210,CCN1CCN(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1,0,0.28815553,12923 -115215,COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.30208105,12027 -115218,Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21,0,0.32827845,10466 -115224,Cc1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.14939466,24602 -115225,CC1CCN(c2c(NCc3ccc(C(=O)NCC4COc5ccccc5O4)cc3)c(=O)c2=O)CC1,0,0.2368727,16764 -115226,O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1,0,0.27856538,13613 -115227,O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCOCC3)cc2)cc1)N1CCOCC1,0,0.07472666,28986 -115228,COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3o2)cc1,0,0.43498364,5947 -115230,COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,0,0.14415422,25042 -115234,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.35422435,9196 -115240,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1,0,0.09647029,28184 -115244,CCOC(=O)C1CCN(c2c(NCCN3CCN(c4ccccc4)CC3)c(=O)c2=O)CC1,0,0.22885029,17446 -115247,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.080326885,28815 -115250,O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.1468923,24818 -115252,Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN(C)C1CCCCC1,0,0.064282425,29220 -115256,Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)n(-c2ccccc2)n1,0,0.26622617,14541 -115259,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1,0,0.6951356,980 -115261,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2)n1,0,0.14242166,25187 -115270,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1,0,0.11728029,26996 -115274,CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.09157096,28402 -115275,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1c1cccnc1,0,0.40818593,6849 -115278,CCOC(=O)N1CCN(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)CC1,0,0.11463359,27188 -115292,COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC,0,0.2416679,16366 -115299,Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O,0,0.15900923,23715 -115300,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CCc1ccccc1,0,0.11624316,27069 -115302,Cc1cccc(-c2nc(CS(=O)CC(=O)NCCCSC3CCCCC3)c(C)o2)c1,0,0.11926335,26877 -115306,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1,0,0.14294918,25145 -115308,CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCCC4C3=O)c2)CC1,0,0.112893835,27293 -115309,COc1cc(C2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2)cc(OC)c1OC,0,0.26706854,14476 -115310,Cn1c(=O)cc(OCCCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.31209427,11418 -115337,C=CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21,0,0.41424072,6612 -115347,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1,0,0.15549134,24043 -115351,CCn1cc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c(C)n1,0,0.31560412,11210 -115353,CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C,0,0.19611746,20363 -115355,CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C,0,0.16130048,23496 -115356,COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1,0,0.34107247,9789 -115359,Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1,0,0.44493318,5658 -115369,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1,0,0.13181786,26006 -115375,Cc1cc2c(cc(C(=O)NCc3cccnc3)n2Cc2ccc(Cl)cc2)o1,0,0.58011436,2478 -115376,CCOC(=O)C1CCN(C(=O)CC2C(=O)N(Cc3ccccc3)C(C)c3nc4ccccc4n32)CC1,0,0.28000838,13524 -115377,CC1c2nc3ccccc3n2C(CC(=O)NCc2ccccn2)C(=O)N1Cc1ccccc1,0,0.3046708,11856 -115380,Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1,0,0.4195844,6414 -115383,Cc1noc(C)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0,0.48272958,4578 -115390,CCOC(=O)N1CCN(C(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)CC1,0,0.18480526,21425 -115392,O=C(NCC1CCCO1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.1525355,24323 -115393,O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.2708726,14177 -115397,COC(=O)c1ccc(-c2ccco2)n1Cc1nc(-c2ccc(OC)c(OC)c2)oc1C,0,0.4714284,4897 -115399,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)N2CCN(c4ccc(F)cc4)CC2)C3C1=O,0,0.1147628,27174 -115400,O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1,0,0.49694392,4174 -115401,CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccco4)cc3C2=O)CC1,0,0.2581749,15153 -115404,CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1,0,0.106771134,27648 -115407,Brc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1,0,0.5325721,3351 -115408,COc1ccc(CCNC(=O)C2(C)CCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC,0,0.17425916,22354 -115418,Cc1c(NC(=O)CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.19845662,20154 -115420,Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1,0,0.24753807,15931 -115425,O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1,0,0.25866506,15109 -115431,CCOC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)C3CCN(C(=O)OCC)CC3)cc2)CC1,0,0.1521505,24354 -115434,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCN1CCN(c2ccccc2F)CC1,0,0.20141447,19886 -115438,COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1,0,0.3911848,7511 -115442,COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1,0,0.22467881,17786 -115445,COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C)cc1OC,0,0.1309205,26073 -115446,Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1,0,0.2300625,17337 -115451,CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1,0,0.41157508,6723 -115454,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,0,0.14970644,24576 -115460,CCOC(=O)N1CCC(Nc2c(NCCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1,0,0.40781045,6865 -115461,O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC2(CC1)OCCO2,0,0.19216575,20750 -115462,CCOC(=O)N1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.2582165,15148 -115467,O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.15108155,24452 -115469,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.10241606,27892 -115472,Cn1c2ccccc2c2c(C(=O)NCCCN3CCCC3=O)cn(C3CCCCC3)c(=O)c21,0,0.17753163,22076 -115473,CN1CCN(CCCNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1,0,0.2604182,14986 -115477,O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1ccccc12,0,0.083307765,28710 -115478,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccnc2)C1,0,0.1349124,25770 -115482,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.2590265,15086 -115483,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,0,0.124176465,26552 -115488,CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1,0,0.48820814,4451 -115501,Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCc1ccccc1,0,0.14111818,25283 -115502,Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1,0,0.115804024,27098 -115504,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCCC3)ccc2n(C)c1=O,0,0.10026119,27989 -115508,CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.31072444,11496 -115509,CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1,0,0.14615586,24883 -115512,COC(=O)C1(C(F)(F)F)N=C2Sc3ccccc3N2C(N2CCOCC2)=N1,0,0.2627458,14795 -115513,CCOC(=O)C1CCN(c2c(N3CCCC(C(=O)OCC)C3)c(=O)c2=O)CC1,0,0.1900428,20947 -115516,Cc1ccc(C)n1CCN1CCN(C(=O)CSc2nc3ccccc3nc2N2CCOCC2)CC1,0,0.17839351,22009 -115521,CCc1nn(C(C)C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc3occc3n12,0,0.33111864,10315 -115524,CC1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3Cc3ccc(F)cc3)CC2)CC1,0,0.1837191,21530 -115526,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccn2)CC1,0,0.16938332,22781 -115530,COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1,0,0.18721153,21201 -115533,O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,0,0.46921137,4961 -115534,O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.21396327,18737 -115544,COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1,0,0.66628385,1269 -115545,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1,0,0.3176369,11106 -115547,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CCc1ccccc1,0,0.10335068,27836 -115553,Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCCN(C)c2ccccc2)c(C)o1,0,0.11943386,26863 -115554,Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCCN(C)C1CCCCC1,0,0.1042831,27788 -115567,Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)n1,1,0.29451466,12476 -115568,CCOC(=O)c1sc(=NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n(C)c1C,0,0.16882126,22826 -115571,COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)c(OC)c1,0,0.36055365,8871 -115579,CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.26316518,14759 -115584,CCOC(=O)c1cc(-c2nnc(-c3ccc(Oc4ccccc4)cc3)o2)c(C)nc1C,0,0.54487383,3112 -115586,O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2,0,0.49604258,4207 -115587,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1,0,0.17508845,22288 -115588,O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2,0,0.48871845,4437 -115589,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1,0,0.28674215,13035 -115590,CCOc1ccc(CCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1OCC,0,0.10496974,27754 -115591,O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.12492143,26484 -115595,O=C(CCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1,0,0.08488939,28655 -115596,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.32982206,10369 -115597,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.32205418,10831 -115599,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)c1C,0,0.32381567,10719 -115617,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,0,0.15067345,24485 -115624,CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,0,0.21918976,18280 -115645,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.2522387,15578 -115650,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCCCC3)cc2)cc1,0,0.23109062,17243 -115651,CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1,0,0.3557422,9104 -115652,O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.1265694,26360 -115656,Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1,0,0.0770088,28921 -115659,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.1504319,24514 -115663,COc1cc2c(cc1OC)C(C(=O)NCCN1CCOCC1)C1c3ccccc3CCN1C2=O,0,0.40331608,7036 -115664,N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12,0,0.15294519,24281 -115669,COc1ccc(-c2nc(CSCC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)cc1OC,0,0.08701027,28575 -115671,COc1ccc(CN2CCN(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)c(OC)c1OC,0,0.112716585,27304 -115677,O=C(NCCN1CCN(Cc2ccccc2)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.38356185,7838 -115678,O=C(NCCN1CCN(c2ccccc2F)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,0,0.4195578,6417 -115686,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)NC1CCCC1,0,0.15872741,23740 -115688,O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.59186566,2273 -115689,CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC,0,0.29220518,12608 -115690,CCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1,0,0.3014805,12059 -115693,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1,0,0.15410936,24181 -115694,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1,0,0.11564428,27108 -115696,O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1,0,0.36030135,8877 -115697,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,0,0.11191428,27363 -115699,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1,0,0.49459773,4247 -115705,CCOC(=O)N1CCC(NC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)CC1,0,0.40179622,7086 -115710,CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,0,0.16355312,23287 -115711,O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.18142566,21721 -115712,O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2,0,0.247943,15896 -115717,Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21,0,0.24762137,15922 -115720,CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2c1,0,0.25042927,15709 -115723,CCOC(=O)C1CCCN(C(=O)CCCn2nc(C)n3c(cc4sccc43)c2=O)C1,0,0.14960308,24587 -115724,Cc1cc2c(cc(C(=O)N3CCC(C(=O)NC4CCCC4)CC3)n2Cc2c(F)cccc2Cl)o1,0,0.30613688,11764 -115725,O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1,0,0.57307845,2609 -115727,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.16299768,23336 -115733,CCOC(=O)C1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1,0,0.22019766,18180 -115734,CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)CC1,0,0.12399742,26569 -115735,COc1ccc(C2C(C(=O)NCC3CCCO3)CCC(=O)N2c2ccc3c(c2)OCO3)cc1,0,0.14736392,24771 -115736,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)CC1C,0,0.38394254,7822 -115738,CCOC(=O)C1CCN(C(=O)C2CCN(c3nc4ccc(OC)cc4s3)CC2)CC1,0,0.21648245,18505 -115742,CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,0,0.18630111,21284 -115744,O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCc5ccccc54)CC3)ccc2N1,0,0.2935288,12529 -115745,O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1,0,0.13957833,25429 -115747,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN1S(=O)(=O)c1cccc2cccnc12,0,0.3471646,9489 -115750,CCOC(=O)N1CCC(Nc2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1,0,0.2711355,14159 -115751,CCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.23112455,17238 -115752,CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)CNC(=O)c1ccccc1,0,0.10242842,27891 -115754,CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.2796856,13537 -115763,O=C(CC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.19428252,20542 -115764,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1,0,0.1779913,22043 -115766,O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.14483462,24986 -115769,Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1N1CCN(C)CC1)CO2,0,0.65596074,1370 -115772,CCOC(=O)N1CCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1,0,0.13380063,25854 -115773,CCn1c(C(=O)N2CCC(C(=O)NCCCSC3CCCCC3)CC2)cc2sccc21,0,0.1256158,26437 -115780,Cc1ccc(CC(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)CC2)cc1,0,0.122119226,26692 -115790,CN1N=C(C(=O)Nc2ccc3c(c2)CCC3)CCC1=O,0,0.25451034,15420 -115798,c1ccc(-c2nnc(SCC3CCCCO3)nc2-c2ccccc2)cc1,0,0.1736843,22407 -115802,O=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1,0,0.2828484,13332 -115804,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3CCCN3CC)c21,0,0.23192745,17182 -115807,COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,0,0.29449102,12478 -115808,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCN(Cc2ccccc2)CC1,0,0.27213195,14095 -115810,O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O,0,0.28645402,13060 -115812,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)C1,0,0.08234318,28747 -115814,O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1,0,0.078880176,28868 -115816,O=C(CCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,0,0.329904,10361 -115819,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1,0,0.14329423,25114 -115820,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13761528,25569 -115831,Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc5c(c3)OCO5)C4C2=O)cc1,0,0.2254337,17717 -115833,COc1ccc(N2C(=O)CCC(C(=O)N3CCCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.16076924,23556 -115838,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CC1NC(=O)NC1=O,0,0.11098066,27418 -115839,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,0,0.111421555,27388 -115842,O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.19157933,20814 -115848,COc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1,0,0.15595512,24001 -115850,COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC,0,0.6259224,1751 -115851,COc1cc(OC)cc(C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c3ccccc3c2=O)c1,0,0.25558418,15347 -115852,COc1cc2c(cc1OC)C(C(=O)NCc1cccnc1)C(c1cccnc1)N(C)C2=O,0,0.34831554,9439 -115853,CC(C)Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1,0,0.123348646,26615 -115854,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1,0,0.18664746,21258 -115856,COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC2)c(OC)c1,0,0.24834673,15870 -115859,COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)cc1OC,0,0.23496677,16933 -115862,O=C(NCc1ccco1)c1cc(=O)c2ccccc2o1,0,0.25789118,15177 -115866,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)CC1,0,0.24196039,16342 -115876,COC(=O)c1ccccc1NC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.115732625,27104 -115881,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCC1,0,0.15410936,24182 -115886,Cn1c(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc2sccc21,0,0.2707683,14183 -115888,COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12,0,0.610381,1993 -115893,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.13987885,25397 -115896,Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C,0,0.09992202,28006 -115903,COc1ccc(-n2nc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)cc1,0,0.2674462,14443 -115906,Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C,0,0.2521121,15585 -115920,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCN(Cc2ccccc2)CC1,0,0.14074667,25309 -115927,Cc1cc(C)n(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1,0,0.05518805,29383 -115930,CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,0,0.16830657,22876 -115931,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21,0,0.066461876,29175 -115932,O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.2213597,18093 -115937,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cn1,0,0.17876816,21979 -115939,Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1,1,0.19955947,20046 -115941,O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1=O,0,0.086156376,28605 -115944,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCCC1,0,0.22446747,17802 -115945,O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1,0,0.16307206,23325 -115947,COCCCNC(=O)c1oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1C,0,0.26765212,14426 -115949,O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)N1CCC2(CC1)OCCO2,0,0.31681317,11143 -115951,CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0,0.2418152,16351 -115952,Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.2192641,18271 -115956,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC3)c21,0,0.24554451,16078 -115961,NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21,0,0.19147749,20825 -115965,CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,0,0.12218185,26687 -115971,Cc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccccc1,0,0.69270664,1002 -115975,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccs1,0,0.3611933,8849 -115978,Cc1ccc2cc3c(=O)n(C)cc(C=O)c3nc2c1,0,0.68730325,1064 -115984,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccccc1,0,0.13115445,26053 -115985,Cc1cccc(C)c1NC(=O)C1(NC(=O)C2CCCN2C(=O)OC(C)(C)C)CCCCC1,0,0.1028124,27872 -115986,O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1,0,0.4835738,4555 -115988,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1,0,0.051785223,29425 -115989,COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1,0,0.55683583,2898 -115992,CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12,0,0.4617426,5174 -115994,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)CC1,0,0.2891386,12852 -115997,Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1,0,0.14751297,24762 -116013,O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccn1,0,0.25462794,15413 -116016,O=C(COc1ccccc1)NCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.15135278,24424 -116017,COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC,0,0.24510297,16112 -116020,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCCN(c2nnc(-n3cccc3)s2)C1,0,0.17046192,22690 -116021,O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0,0.10903386,27521 -116022,CC(CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1,0,0.14465521,25003 -116024,CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21,0,0.20690592,19357 -116027,O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)N1CCCCC1,0,0.20315334,19703 -116029,O=C(CSc1nnc(-c2cccs2)o1)NCc1ccco1,0,0.20895606,19205 -116032,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.49704614,4167 -116037,CCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.15505183,24087 -116039,CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,0,0.2267139,17625 -116048,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,0,0.1991701,20081 -116054,COc1ccc(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1,0,0.18203104,21667 -116056,CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2)CC1,0,0.16860564,22849 -116057,O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCC1CCCO1,0,0.2935066,12531 -116063,O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)N1CCC2(CC1)OCCO2,0,0.09804303,28105 -116064,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.06484051,29214 -116067,O=C(Cn1c(=O)n(CCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1,0,0.15472019,24119 -116073,COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC,0,0.27568588,13830 -116075,Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1,0,0.16257791,23374 -116084,O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)NCc1ccco1,0,0.19360387,20609 -116095,CCOc1ccc(-c2n[nH]c(C)c2-c2ccccn2)c(O)c1,0,0.7846395,364 -116101,CCN(Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1,0,0.5040857,4004 -116103,O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.21021804,19099 -116113,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1,0,0.1927608,20694 -116121,COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.13486779,25776 -116122,Cc1ccc2nc(COc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc(=O)n2c1,0,0.40766752,6872 -116123,CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=O,0,0.13589066,25688 -116125,CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1,0,0.09190894,28391 -116126,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)N1CCCc2ccccc21,0,0.37565577,8169 -116129,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CC2)s1,0,0.11506939,27150 -116131,O=C(c1ccco1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,0,0.2696056,14276 -116134,COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1,0,0.21782385,18395 -116139,CC1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC(C)O1,0,0.120745175,26779 -116140,CN(CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,0,0.20366591,19654 -116142,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,0,0.3899411,7559 -116143,COc1cc(CC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc(OC)c1OC,0,0.20837417,19257 -116150,CC1(C)CC(=O)C2=C(C1)OC(=O)C2(NC(=O)c1cccs1)C(F)(F)F,0,0.17380843,22396 -116153,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21,0,0.31895652,11020 -116154,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21,0,0.22240426,17981 -116155,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21,0,0.21040516,19084 -116156,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21,0,0.27223268,14086 -116160,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCOCC2)CC1C,0,0.19254862,20714 -116161,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)CC1C,0,0.26284027,14784 -116168,Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.24814168,15884 -116170,Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.5843888,2392 -116171,Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.2151143,18635 -116172,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.3367365,10012 -116175,COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC,0,0.15318365,24273 -116181,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1,0,0.16158009,23471 -116183,CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCCC4)cc3c2C)CC1,0,0.27121532,14151 -116186,Cc1nc2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(C)c1Cc1cccc(Cl)c1,0,0.66060364,1324 -116195,O=C(CSc1nncs1)NCCCc1ccccc1,0,0.16709562,22997 -116198,O=c1cc(CSc2n[nH]c(-c3ccncc3)n2)nc2sccn12,0,0.2033921,19679 -116199,CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1C1CCCCC1,0,0.1809887,21760 -116201,COc1ccc(N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1,0,0.29865238,12233 -116202,O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.1276855,26284 -116203,CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCC2,0,0.0782664,28885 -116207,O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2,0,0.22085246,18130 -116210,CCc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2[nH]ncc2c1=O,0,0.38808444,7658 -116213,Cc1csc(SCC(=O)NC(=O)NC2CCCC2)n1,0,0.18538252,21375 -116220,CCN(CCCNC(=O)CCCN1C(=O)COc2ccc(C)cc21)c1cccc(C)c1,0,0.23432305,16984 -116222,O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.116891846,27026 -116223,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cc1,0,0.093955524,28300 -116226,CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1,0,0.1507482,24473 -116227,COc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC,0,0.30072492,12104 -116238,O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.106462166,27668 -116239,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1,1,0.15928818,23689 -116241,CN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1,0,0.12089589,26764 -116243,Cc1ccccc1CS(=O)(=O)CCC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1,0,0.1786855,21992 -116244,CCOC(=O)N1CCC(NC(=O)c2cccn3c(=O)c4cc(Br)ccc4nc23)CC1,0,0.7549345,538 -116245,COc1ccc(CN2CC(C(=O)NCCN3CCN(c4ccccc4F)CC3)CC2=O)cc1,0,0.17165636,22585 -116246,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1,0,0.36734316,8541 -116248,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CCCCC2)cc1,0,0.26636678,14532 -116249,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N2CCCCC2)cc1,0,0.3864724,7720 -116260,O=C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1,0,0.124895945,26486 -116263,O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1,1,0.78713,354 -116265,c1ccc(CN2CCC(=NNc3nc4ccccc4[nH]3)CC2)cc1,1,0.5099144,3865 -116270,O=C(COc1ccccc1-c1ccccc1)NCc1ccco1,0,0.39498067,7360 -116275,O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.070783265,29086 -116288,Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1,0,0.16297048,23338 -116294,N#Cc1c(-c2ccccc2)nc(SCc2nc(N)nc(N3CCCCC3)n2)[nH]c1=O,0,0.256652,15270 -116302,c1cc2c(cc1C1=NNC(=NC3CC3)SC1)OCCO2,1,0.5410792,3191 -116312,Cc1cnc(C(=O)OCC(=O)NC2CCCCCC2)cn1,0,0.12594713,26410 -116320,O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(Cc2ccco2)C1,0,0.1336592,25870 -116323,OCCNc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1,0,0.21099994,19018 -116325,O=C(CSc1ncn[nH]1)Nc1ccc(OCc2ccccc2)cc1,0,0.11032542,27452 -116327,O=C(NNc1c(F)c(F)cc(F)c1F)c1cc2ccccc2oc1=O,0,0.60578346,2059 -116336,CCOC(=O)c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1,0,0.24065807,16448 -116337,O=C(COc1cccc2cccnc12)NCc1cccs1,0,0.5011269,4074 -116338,O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1,0,0.342753,9687 -116344,O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.17590207,22222 -116365,COc1ccc(CCNC(=O)COc2nsnc2N2CCOCC2)cc1OC,0,0.15655334,23949 -116373,CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)C1,0,0.08875264,28517 -116374,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)Cc1ccccc1,0,0.19186081,20778 -116376,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C,0,0.2977022,12288 -116382,COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1,0,0.21341366,18787 -116383,Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.3367365,10013 -116384,Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.29671338,12336 -116385,Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.32893547,10425 -116386,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.12315403,26626 -116388,O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,0,0.2005528,19953 -116389,Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.15781109,23812 -116391,Cc1c(C(=O)NCc2ccco2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.3283915,10461 -116392,COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC,0,0.30568478,11799 -116393,CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21,0,0.16379155,23260 -116397,CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C,0,0.10815772,27577 -116399,NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1,0,0.4487116,5542 -116402,COc1cc(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1,0,0.076561,28935 -116406,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.24326316,16255 -116411,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1,0,0.3407595,9809 -116414,CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccco3)ccc21,0,0.43043834,6064 -116415,CC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O,0,0.09302268,28334 -116416,CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1)c1ccco1,0,0.16061173,23574 -116417,COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1,0,0.054491103,29389 -116421,CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc3c(c1)OCCO3)n2CCN1CCOCC1,0,0.22294982,17932 -116426,Cc1nc2ccc(Nc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc2s1,1,0.36376044,8723 -116428,CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)n(-c2ccccc2)n1,0,0.15974456,23649 -116429,CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)C1CCS(=O)(=O)C1,0,0.10233918,27894 -116430,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.30548295,11812 -116431,CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C,0,0.51818997,3686 -116433,O=C1COc2ccc(C(=O)CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc2N1,0,0.27403292,13954 -116434,O=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2N1,0,0.2584616,15125 -116437,CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl,0,0.16382398,23258 -116441,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.30978012,11554 -116443,Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c(C)n1C,0,0.22219373,18008 -116445,O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC1CCCO1,0,0.19040082,20914 -116446,CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C,0,0.34454754,9603 -116447,CC(c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C,0,0.14577332,24908 -116448,Cc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12,0,0.47171417,4886 -116449,CCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C,0,0.27323928,14017 -116452,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.24213032,16331 -116454,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1,0,0.16717492,22989 -116456,Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1,0,0.23294286,17093 -116459,O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O,0,0.1515499,24409 -116466,CC(c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C,0,0.3321814,10256 -116469,Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1,0,0.2899388,12776 -116470,Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)c2C)no1,0,0.34202328,9732 -116472,Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2,0,0.33028623,10344 -116473,CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1,0,0.40062648,7131 -116474,C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12,0,0.23067503,17278 -116476,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCCC1=CCCCC1,0,0.06533106,29202 -116479,C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.09764898,28127 -116480,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1,0,0.27409002,13946 -116482,COc1ccc(C)cc1C(=O)CCC(=O)Nc1ccccc1N1CCOCC1,0,0.21001828,19126 -116483,Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1,0,0.5866964,2354 -116484,OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21,0,0.44806066,5564 -116485,O=C(CSc1nnc(Cc2ccccc2)o1)NCCN1C(=O)CSC1=O,0,0.09006142,28467 -116488,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,0,0.26771998,14419 -116489,COCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1,0,0.27750352,13699 -116492,COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.54325414,3150 -116494,O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.20231286,19792 -116495,CCn1c(SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)nc2ccccc2c1=O,0,0.15863627,23746 -116496,O=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.51531535,3745 -116497,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl,0,0.14684866,24823 -116498,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1,0,0.27420768,13933 -116500,CCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,0,0.22192714,18035 -116503,CCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C(=O)OC)o1,0,0.40442097,7003 -116504,CCn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccco1,0,0.09093944,28429 -116505,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,0,0.18864194,21056 -116510,O=C(OCc1cccs1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.3127687,11379 -116511,Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN21,0,0.30859786,11623 -116513,Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1,0,0.33189762,10276 -116514,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O,0,0.11440277,27206 -116515,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC,0,0.1699439,22742 -116518,COCCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.24683464,15988 -116519,O=C(OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1=COCCO1,0,0.13358979,25876 -116520,Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C,0,0.37656835,8116 -116521,O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1,0,0.12316462,26624 -116524,Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C,0,0.3803458,7964 -116526,COc1ccc(C2C(C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.10880614,27534 -116527,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O,0,0.23873556,16605 -116528,CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.39100176,7516 -116529,CCOc1ccc(NC(=O)CN(C)c2nnnn2-c2ccccc2)cc1OCC,0,0.2640277,14692 -116530,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,0,0.49082088,4367 -116532,COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12,1,0.28869292,12878 -116533,CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C,0,0.26853767,14348 -116534,NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.07787561,28898 -116535,CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1,0,0.4852893,4511 -116537,Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.14093958,25298 -116538,Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1,0,0.1749695,22304 -116539,O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.07398805,29009 -116540,CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)[nH]c(=O)c2c1C,0,0.18407367,21497 -116541,O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(c2nc3ccccc3o2)CC1,0,0.49623308,4196 -116547,O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(C2CC2)s1,0,0.15089306,24461 -116550,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.10099199,27954 -116551,Cc1c(NC(=O)C(C)OC(=O)CC2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C,0,0.13242999,25963 -116552,N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2,0,0.37267697,8290 -116555,CCN(C(=O)COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1,0,0.11849138,26924 -116568,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C,0,0.26260775,14807 -116569,CC(OCC(O)CNCC1COc2ccccc2O1)c1ccc(Cl)cc1,0,0.273099,14021 -116573,O=C(Cc1c[nH]c2ccccc12)Nc1nnc(C2CC2)s1,0,0.32038242,10936 -116576,CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1,0,0.24659881,15999 -116577,C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O,0,0.34196228,9736 -116579,CN(C)P(=O)(C(=Nc1ccccc1)N1CCCC1)N1CCCC1,0,0.25074434,15690 -116583,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1254767,26444 -116584,CCCCn1c2c(c(=O)n(C)c1=O)C(CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2,0,0.10758859,27604 -116585,CN1CCN(S(=O)(=O)c2cccc(C(=O)N(c3ccccn3)C3CCCCC3)c2)CC1,0,0.09106133,28423 -116586,O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1,0,0.20476541,19566 -116587,CCn1cnc2c1c(=O)n(Cc1nnc3n1-c1ccccc1SC3)c(=O)n2Cc1ccccc1,0,0.34685093,9504 -116590,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C,0,0.31285527,11375 -116594,O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.17436907,22345 -116595,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2C,0,0.35753128,9024 -116596,Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O,0,0.25362337,15483 -116597,O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1,0,0.28959227,12804 -116598,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1,0,0.20028412,19980 -116602,CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1,0,0.2786823,13607 -116604,CCCCn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC,0,0.26364726,14719 -116605,COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F,0,0.46187985,5167 -116606,Cc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)n1-c1ccc(F)cc1,0,0.18260224,21616 -116608,COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCc1ccco1,0,0.21043184,19079 -116609,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)oc1C,0,0.2596465,15037 -116613,N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.27123052,14149 -116616,O=c1c2ccccc2c(C=Nc2ccc(Cl)cn2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1,0,0.6151152,1924 -116617,O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1,0,0.44333276,5700 -116618,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.30277014,11972 -116619,CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.16808268,22896 -116620,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ccc(NC(=O)c2ccco2)cc1,0,0.3885975,7637 -116621,COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,0,0.33217528,10257 -116627,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1,0,0.13514654,25753 -116629,COc1cc(-c2nnc(COC(=O)C3c4ccccc4Oc4ccccc43)o2)cc(OC)c1OC,0,0.40938476,6805 -116630,CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.14039677,25348 -116631,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O,0,0.14047498,25338 -116632,Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1,0,0.23344591,17054 -116633,O=C(OCc1nnc(-c2ccccc2)o1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.26845172,14356 -116635,N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1,0,0.29950178,12187 -116636,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1CC1)n2-c1ccccc1OC,0,0.21089505,19031 -116639,Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.30029503,12130 -116640,O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.41733032,6507 -116641,Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.14772354,24745 -116642,Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C,0,0.3493939,9388 -116643,O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21,0,0.23480107,16947 -116645,Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1,0,0.14199978,25210 -116648,Cc1c(NC(=O)C(C)OC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C,0,0.20377535,19644 -116653,Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC2CCCc3ccccc32)n(C)c1=O,0,0.10827387,27568 -116654,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.0908609,28432 -116658,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2,0,0.07332504,29022 -116659,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,0,0.4606579,5205 -116660,Cc1cc(C(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)c(C)n1Cc1ccco1,0,0.38216284,7894 -116664,Cc1ccc(CN2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)CC2=O)cc1,0,0.21536104,18611 -116667,O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1nnc(-c2ccccc2)o1,0,0.4046338,6992 -116670,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O,0,0.639335,1571 -116671,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1,0,0.124929674,26483 -116672,Cc1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.09837577,28085 -116673,O=S(=O)(c1ccc2oc(SCc3cn4ccsc4n3)nc2c1)N1CCOCC1,0,0.22232951,17995 -116675,O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1295435,26159 -116677,COc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)c(S(=O)(=O)N2CCOCC2)c1,0,0.2913587,12672 -116680,O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.21557824,18599 -116688,CN(c1ccc(OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccccc1,0,0.30536076,11819 -116695,O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.2872353,12991 -116696,COC(=O)c1ccc(CN(c2ccccc2OC)S(=O)(=O)c2cccs2)o1,0,0.48051733,4644 -116697,Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1,0,0.3277528,10507 -116698,O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC1CCCc2ccccc21,0,0.23412941,17001 -116703,Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,0,0.15218456,24349 -116706,O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.5462119,3083 -116709,COc1cc(-c2nnc(COC(=O)CSc3cc(C)c4ccccc4n3)o2)cc(OC)c1OC,0,0.35194117,9288 -116710,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)ccc12,0,0.11806149,26951 -116711,Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1,1,0.1029462,27861 -116715,O=C(OCn1nnc2ccccc2c1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17221037,22533 -116719,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1,0,0.309979,11542 -116722,Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1,0,0.14931312,24615 -116724,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O,0,0.21906754,18292 -116728,Cc1c(NC(=O)C(C)OC(=O)C(NC(=O)c2ccco2)C(C)C)c(=O)n(-c2ccccc2)n1C,0,0.078848116,28869 -116729,Cc1c(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.4036724,7021 -116732,CCc1n[nH]c(=S)n1/N=C/c1c[nH]c2ccc(Br)cc12,0,0.15174782,24395 -116738,CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1,0,0.22927241,17403 -116740,CCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1,0,0.15756793,23841 -116742,CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)s1,0,0.37396792,8237 -116744,CC(C)(CSc1nncn1/N=C/c1ccco1)NS(=O)(=O)c1ccc(Cl)cc1,0,0.07858389,28875 -116746,CCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12,0,0.55686766,2894 -116747,COC(=O)c1ccc(CNC(=O)CNc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1,0,0.31293952,11365 -116750,CC(c1ccco1)N(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccn1,0,0.20064332,19945 -116752,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1cc2c(s1)CCC2,0,0.36337727,8753 -116753,CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.3044867,11867 -116754,CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O,0,0.40283373,7054 -116755,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.17436907,22346 -116756,CCC(c1nnc(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)o1)N(C)C,0,0.28505987,13158 -116757,Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,0,0.4096371,6789 -116759,COc1ccc(C(CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1,0,0.27030793,14215 -116761,CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C,0,0.26855668,14347 -116762,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.4332076,5996 -116763,Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1Cc1cccs1,0,0.35999465,8890 -116766,COCCn1c(N)c(NCc2ccccc2)c(=O)n(CC(=O)Nc2cc(C)ccc2C)c1=O,0,0.23399039,17013 -116767,O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2,0,0.12860277,26232 -116768,Cc1noc(C)c1CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.36285418,8786 -116780,C=Cn1ccnc1P(=S)(c1ccc2c(c1)c1ccccc1n2CC)c1nccn1C=C,0,0.6672917,1262 -116785,CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCCCn2ccnc2)cc1,0,0.23375086,17025 -116787,Cc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1,0,0.47041216,4920 -116790,Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C,0,0.077665806,28903 -116791,O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCN1C(=O)CSC1=O,0,0.15684722,23917 -116792,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NCCC3=CCCCC3)o2)c1,0,0.18743177,21180 -116793,O=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1,0,0.46552145,5050 -116794,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1,0,0.11417461,27218 -116795,CCCc1cc(-c2n[nH]c(C)c2-c2ccc(C(=O)OCC)o2)c(O)cc1O,0,0.49755034,4160 -116797,O=C(OCCN(CCOC(=O)c1ccncc1)S(=O)(=O)c1cccs1)c1ccncc1,0,0.14945783,24594 -116805,Cn1c(N)c(C(=O)COC(=O)CCC2CCCCC2)c(=O)n(C)c1=O,0,0.14228627,25195 -116806,O=C(NN1C(=O)CSC1=S)C(=O)NN1C(=O)CSC1=S,0,0.15207832,24363 -116808,O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.09630749,28193 -116809,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c1C,0,0.19930986,20066 -116811,Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12,0,0.27925968,13565 -116812,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1,0,0.06299374,29241 -116818,Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1,0,0.18571141,21341 -116823,CCCN(C(=O)CSc1nnc(-c2ccoc2C)n1N)C1CCS(=O)(=O)C1,0,0.06912783,29118 -116826,COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CC2,0,0.19851853,20147 -116828,CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,0,0.6010755,2134 -116829,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)C(c1ccccc1)c1ccccc1,0,0.14199874,25211 -116831,N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2,0,0.1981789,20181 -116832,COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1,0,0.16015619,23612 -116835,O=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12,0,0.34363553,9641 -116836,COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1,0,0.27069563,14190 -116837,Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.18051977,21806 -116838,Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)cc1,0,0.30617288,11762 -116839,O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1,0,0.3002456,12138 -116842,COc1ccc(C(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1,0,0.2171525,18454 -116843,O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.16646376,23043 -116844,O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)c1ccco1,0,0.2659466,14561 -116845,Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1cccs1,0,0.41955072,6418 -116847,Cc1c(NC(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(-c2ccccc2)n1C,0,0.27234033,14077 -116849,O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2,0,0.13780923,25558 -116850,N#C/C(=C(/O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc2ccccc2[nH]1,1,0.26793155,14400 -116851,CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)[nH]c1=O,0,0.16779105,22919 -116853,O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12,0,0.2926345,12582 -116856,Cc1cc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(C)n1Cc1ccco1,0,0.4854003,4510 -116857,C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1,0,0.06541539,29199 -116858,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCCC2)cc1,0,0.24406193,16185 -116859,Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1,0,0.16302054,23334 -116860,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11552343,27117 -116861,O=C(CCc1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.12065967,26783 -116862,N#Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)oc(-c2ccccc2)c1-c1ccccc1,0,0.360085,8885 -116863,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-n2nc(C)cc2C)cc1,0,0.1210026,26759 -116864,CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1ccccn1,0,0.053168457,29409 -116866,O=C(NC1CCS(=O)(=O)C1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.12412553,26556 -116868,CCn1c(CSc2nnc(-c3ccoc3C)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.43863857,5836 -116869,COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1,0,0.38215905,7895 -116870,O=C1NC2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.18233056,21641 -116872,O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1,0,0.12485172,26490 -116873,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1,0,0.25912145,15077 -116874,CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC,0,0.3187404,11043 -116875,Cc1ccc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1,0,0.30922556,11577 -116877,C=Cn1ccnc1P(=S)(c1c(C)nn(-c2ccccc2)c1C)c1nccn1C=C,0,0.24422309,16179 -116880,COC(=O)c1cc2c(s1)N=C(c1ccccc1)N(C)P2(=O)N1CCOCC1,0,0.39264998,7452 -116885,O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2748724,13888 -116886,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.49177635,4337 -116888,CCN(CC)P1(=O)OC(c2cc(OC)c(OC)c(OC)c2)=Nc2c1c(C)nn2-c1ccccc1,0,0.51964635,3658 -116891,Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1Cc1ccc2c(c1)OCO2,0,0.18197769,21674 -116893,COc1cc(CC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,0,0.23488054,16942 -116894,COc1ccccc1NC(=O)Cc1noc(CSc2nnnn2-c2cccc(C)c2)n1,0,0.16212033,23415 -116900,CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,0,0.33314854,10202 -116901,O=S(=O)(c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1,0,0.16529685,23149 -116902,CCOC(=O)C1CCCN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)C1,0,0.14203718,25207 -116904,C=CCn1c(COc2ccc(CC)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1,0,0.20871541,19227 -116912,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1,0,0.33928058,9870 -116916,Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2,0,0.358906,8959 -116917,CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1cccnc1,0,0.24421126,16180 -116918,COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1,0,0.3110224,11480 -116921,Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1,0,0.16415052,23234 -116922,O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1,0,0.19446538,20530 -116923,Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2,0,0.27481377,13892 -116926,O=C1C=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC1,0,0.27644587,13779 -116929,S=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1,0,0.43936235,5818 -116932,Nc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n[nH]1,0,0.18236455,21636 -116938,N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1,0,0.53456503,3314 -116939,CCOc1ccc2nc(N=Nc3c(O)[nH]c(=S)[nH]c3=O)sc2c1,0,0.7079069,869 -116956,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)o2)c1,0,0.19369695,20594 -116958,COc1cc(C(=O)NCC(c2ccco2)N2CCCC2)ccc1OCc1c(C)noc1C,0,0.26723695,14463 -116959,O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ncccn2)CC1,0,0.29992837,12163 -116964,O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2,0,0.25093225,15679 -116965,COCCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(N)=O)c1C,0,0.12236361,26670 -116970,CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1,0,0.22734395,17573 -116971,COc1cc(C(=O)NCCc2ccc3c(c2)OCCO3)ccc1OCC(=O)N1CCOCC1,0,0.10339925,27832 -116977,O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1,0,0.2259568,17684 -116980,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1,0,0.24136895,16383 -116981,O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.20528527,19516 -116984,O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1,0,0.14728092,24782 -116987,O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccccc2)o1,0,0.2760629,13807 -116988,COC(=O)c1ccc(COc2ccc(C3C4=C(CCCC4=O)Nc4onc(C)c43)cc2)cc1,0,0.5376902,3261 -116989,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.20099756,19913 -116990,Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C,0,0.3236211,10732 -116991,O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.1784291,22007 -116993,CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCC1CCCO1,0,0.7095087,852 -116995,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.26799953,14394 -116996,Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12,0,0.5133732,3788 -117001,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C,0,0.23353903,17044 -117002,O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1,0,0.083720595,28699 -117003,O=C(c1ccco1)N1CCN(CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)CC1,0,0.124502204,26524 -117005,NC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.16010502,23620 -117006,COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,0,0.06708663,29156 -117007,O=S(=O)(c1ccc(Oc2ccc(-c3nnco3)cc2)nc1)N1CCC(Cc2ccccc2)CC1,0,0.46403158,5092 -117009,O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.0951106,28241 -117010,CC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1,0,0.4122329,6702 -117011,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1,0,0.27118742,14152 -117012,CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,0,0.22986077,17357 -117013,Cc1ccc(S(=O)(=O)NCCC(=O)OCn2nnc3ccccc3c2=O)cc1,0,0.2956483,12396 -117018,Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccco1,0,0.3050644,11836 -117020,Cc1nc2ccccc2nc1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.5624054,2799 -117021,COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1,0,0.28564197,13114 -117022,CC(C)CC1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O,0,0.14162111,25235 -117023,CC(=O)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)c2cccnc2)CC1,0,0.12356776,26597 -117029,C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1,0,0.17576115,22239 -117030,CC1Cc2ccccc2N1CC(=O)Nc1ccc(N2CCOCC2)cc1,0,0.27362812,13983 -117033,O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1,0,0.28387502,13247 -117034,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.36863732,8472 -117035,Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2,0,0.4950436,4230 -117044,Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1,0,0.30745727,11691 -117046,C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(N2CCOCC2)cc1,0,0.69885355,946 -117047,O=C(COC(=O)C1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCO2,0,0.13365299,25871 -117049,O=C(NCc1ccncc1)C(=O)C1C(=O)Nc2ccccc21,0,0.25387993,15462 -117061,Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)ccc1=O,0,0.3498095,9372 -117064,COc1ccc(OCCN2CCN(C3CC(=O)N(CCC(C)C)C3=O)CC2)cc1,0,0.10245635,27887 -117065,COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1,0,0.1916031,20812 -117066,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.19180126,20787 -117069,O=C1N(S(=O)(=O)c2ccccc2F)C(=O)C2(CCCC2)N1S(=O)(=O)c1ccccc1F,0,0.21654548,18497 -117070,CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1,0,0.493147,4290 -117072,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.27131268,14143 -117073,C=CCn1c(SCC2=C(C(=O)OCC)C(C)NC(=O)N2)nnc1C1CCCCC1,0,0.07735047,28913 -117075,COCCn1c(C)cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C,0,0.2103359,19090 -117076,CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1,0,0.2768657,13754 -117077,CCOC(=O)c1c(C)c(P(=S)(N2CCOCC2)N2CCOCC2)n(C)c1C,0,0.26996154,14244 -117078,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12,0,0.64272493,1526 -117079,CCOc1ccc(N2C(=O)CN(c3cccc4ccccc34)C2=S)cc1,0,0.5257657,3509 -117081,O=C(c1ccco1)N1CCN(C(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1,0,0.29505447,12434 -117082,S=C(N/N=C/c1ccc2ncccc2c1)Nc1ccccc1,0,0.719098,779 -117083,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.1551842,24074 -117089,O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.20528527,19517 -117091,Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C,0,0.18602404,21312 -117092,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCc4ccccc43)CC2)cc1,0,0.18532075,21381 -117096,O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.24640107,16019 -117097,COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)cc1,0,0.34631792,9536 -117098,CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C,0,0.25470138,15405 -117100,Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,0,0.30275404,11977 -117105,CCn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1,0,0.21271387,18856 -117108,O=C(c1ccco1)N1CCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2Cl)CC1,0,0.25002834,15740 -117109,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1,0,0.21558382,18597 -117115,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1,0,0.21204378,18928 -117116,Cc1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)no1,0,0.10973813,27490 -117117,Cc1ccc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(C)o2)o1,0,0.6016951,2117 -117122,Cc1cccc(-n2c(O)c(C=Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)n1,0,0.45479593,5377 -117124,N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1,0,0.5765845,2539 -117125,Cc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C,0,0.3220119,10834 -117126,NS(=O)(=O)c1ccc(CCNC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1,0,0.1485012,24683 -117129,O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1,0,0.15954404,23668 -117131,Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccn1,0,0.19402626,20564 -117133,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(=O)NCc1ccccc1,0,0.20268959,19756 -117134,O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1,0,0.23241733,17144 -117143,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1,0,0.17045268,22692 -117145,O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3,0,0.332578,10228 -117146,O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1,0,0.19043842,20912 -117147,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1,0,0.44654772,5603 -117149,CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C,0,0.31988934,10957 -117152,CCn1cc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(=O)c2ccc(C)nc21,0,0.19361115,20605 -117153,CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc2c(c1)OCCO2,0,0.18750973,21166 -117157,Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2,0,0.27848315,13621 -117158,Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2,0,0.2519587,15606 -117166,CCN(C(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C1CCS(=O)(=O)C1,0,0.16451567,23208 -117167,O=C(CSc1nnc(-c2cccs2)o1)NCC1CN(Cc2ccccc2)CCO1,0,0.12955709,26157 -117168,Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1NC(=O)c1ccco1,0,0.41281512,6675 -117169,O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.21151617,18971 -117171,Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c(C)n1-c1ccc(F)cc1,0,0.13274182,25939 -117172,Cc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nnc1-c1ccncc1,0,0.41240436,6693 -117174,CCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.1163068,27066 -117175,COc1ccc(N2CCN(C(=O)C(CCSC)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.22612561,17666 -117176,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCC(c1ccco1)N1CCCCC1)C2=O,0,0.12584518,26422 -117177,CC(C)CC(C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O,0,0.3070273,11711 -117178,CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)n2N)c1,0,0.09384868,28303 -117179,COc1cccc(-n2c(SCc3c(C)noc3C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1,0,0.3407601,9808 -117181,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCOc5ccccc54)C3=O)CC2)cc1,0,0.12461395,26511 -117182,O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1,0,0.40807354,6856 -117184,Cc1nc2ccccn2c1C(=O)C(=O)Nc1cc(F)ccc1F,0,0.28139997,13427 -117185,O=C(Nc1cccc2c1C(=O)NC2=O)c1cccnc1Cl,0,0.5726117,2623 -117186,O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1,0,0.30694124,11717 -117189,O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1,0,0.28338516,13292 -117191,O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl,0,0.27968392,13538 -117192,COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21,0,0.2238533,17852 -117193,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2,0,0.28218624,13377 -117194,COC(=O)c1ccc(C(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N2CCOCC2)cc1,0,0.273413,14002 -117198,N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccco1,0,0.16126956,23502 -117200,COc1ccc(C(CNC(=O)Cc2cc(OC)c(OC)c(OC)c2)N2CCCC2)cc1,0,0.39231727,7466 -117204,O=C(/C=C/c1ccccc1)NCCc1cnc[nH]1,0,0.2019146,19832 -117206,COc1ccc(N2C(=O)c3ccccc3NC23CCCC3)cc1,0,0.46892324,4966 -117208,Cc1c(N=C2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,0,0.44567072,5635 -117212,COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccnc1,0,0.19289094,20685 -117213,O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.18873349,21050 -117214,O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1,0,0.17965335,21889 -117215,CCC1=NP(N2CCOCC2)(N2CCOCC2)=NC(N2CCOCC2)=C1C,0,0.15462044,24130 -117221,Nc1cc(N)nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,0,0.34213224,9723 -117222,COc1ccc(-c2csc(NC(=O)COC(=O)C3=COCCO3)n2)cc1,0,0.21244796,18889 -117224,Cc1nc(Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1,0,0.36867335,8469 -117225,Cc1c(N=C2N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.57736665,2526 -117231,Cc1csc(NC(=O)c2cc[n+]([O-])cc2)n1,0,0.25228631,15573 -117233,O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1N1CCOCC1,0,0.35527366,9126 -117238,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.18840988,21080 -117240,CCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1,0,0.19664958,20299 -117250,COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2C(C)N2CCCCC2)cc1,0,0.09019495,28462 -117252,O=c1c2ccccc2nnn1CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,0,0.11924712,26878 -117253,O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.15081191,24468 -117254,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.29625893,12371 -117256,O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.4463015,5614 -117267,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1C=NCCCn1ccnc1,0,0.26135507,14918 -117269,COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1O,0,0.2680789,14389 -117281,Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O,0,0.13309388,25915 -117284,O=C(CSc1cccc[n+]1[O-])Nc1cccc(Oc2ccccc2)c1,0,0.25281176,15525 -117287,COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3C3OC(=O)c4ccccc43)CC2)cc1,0,0.39512154,7356 -117288,O=C(NC1CCS(=O)(=O)C1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2,0,0.28558242,13118 -117291,N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,0,0.96853226,9 -117297,CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.30206582,12029 -117298,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CSc1nc2ccccc2o1,0,0.31124127,11465 -117301,c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCCCCC4)nc32)cc1,0,0.5735748,2595 -117315,COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)o1,0,0.44456616,5670 -117319,CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1,0,0.19053546,20904 -117322,COc1cc(OC)c(C2C(C#N)=C(N)Oc3cc(C)n(CCCN4CCOCC4)c(=O)c32)cc1OC,0,0.30291468,11961 -117330,CN(C)/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1,0,0.5147014,3760 -117332,Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1,0,0.49839157,4140 -117336,O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1nc2ccccc2s1,0,0.2288911,17441 -117337,O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NC1=NCCS1,0,0.16225572,23400 -117342,O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3,0,0.46020946,5217 -117344,CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1,0,0.4285419,6124 -117346,CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)OC1C(=O)OCC,0,0.048910566,29450 -117348,Cc1cc(C)nc(N2CCN(c3ncnc4c3cnn4Cc3ccc(Cl)cc3Cl)CC2)n1,0,0.43799436,5845 -117350,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.1854386,21365 -117356,Cc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,0,0.18300186,21586 -117357,O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.14918193,24624 -117363,COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC,0,0.8794544,76 -117366,Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1,0,0.118941516,26895 -117368,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,0,0.13601984,25676 -117377,COc1ccc(CNC(=O)CSc2cccc[n+]2[O-])cc1,0,0.17543933,22261 -117383,CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,0,0.18360673,21536 -117385,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1,0,0.29542658,12412 -117398,OCCNc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccco1,0,0.6220324,1819 -117404,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cnn1-c1ccccc1,0,0.08304785,28722 -117406,Cc1c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1,0,0.09038687,28455 -117414,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3,0,0.2977202,12286 -117422,Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C,0,0.06664873,29170 -117423,CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1,0,0.062508896,29251 -117428,O=C(CSc1cccc[n+]1[O-])NC1CCCCCCC1,0,0.19933258,20063 -117430,N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1,0,0.49209046,4328 -117437,O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1,0,0.09328172,28322 -117447,O=C(CSc1n[nH]c(=O)[nH]c1=O)NC1CC1,0,0.07665001,28932 -117450,COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1n[nH]c(=O)[nH]c1=O,0,0.06042484,29306 -117460,C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1,0,0.28532207,13134 -117462,O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.104539864,27777 -117463,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2,0,0.95125455,19 -117473,CCOC(=O)C1=C(CSc2nc(-c3ccncc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1,0,0.7323365,678 -117477,CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.075133845,28976 -117485,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F,0,0.13491865,25769 -117490,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1,0,0.26078695,14961 -117493,N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2,0,0.30403337,11907 -117495,CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1,0,0.6425166,1530 -117497,COc1cccc(Cn2c(OCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.13375178,25858 -117511,Cc1c(NC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)c(=O)n(-c2ccccc2)n1C,0,0.4565027,5318 -117515,CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1,0,0.06569722,29194 -117516,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCN=Cc2c(O)n(C)c(=O)n(C)c2=O)CC1,0,0.23670742,16778 -117520,N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1,0,0.24150209,16377 -117528,COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1,0,0.46750954,5001 -117530,Cc1cccn2c(=O)c3c(nc12)N1CCC(Cc2ccccc2)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O,0,0.19855908,20142 -117556,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CS1,0,0.3893571,7593 -117562,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23053735,17296 -117566,Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.1234325,26607 -117573,CC(=O)N1CCN(c2ccc(N=Cc3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)CC1,0,0.34013683,9840 -117577,CCOc1ccc2nc(NC(=O)C3=NNC(=O)CC3)sc2c1,0,0.5244632,3544 -117593,Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12,0,0.85982966,116 -117594,Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1CC1CCCO1,0,0.17390944,22388 -117597,Cc1cc(C)n(-c2nc(SCC(=O)Nc3nccs3)c3c4c(sc3n2)COC(C)(C)C4)n1,0,0.37654468,8118 -117600,O=C(NC1CCCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.11445662,27202 -117605,O=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,0,0.35462406,9171 -117608,COc1ccc(/C=C/C(O)=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC,0,0.27996767,13528 -117611,O=C(NNC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1ccc(Cl)cc1,0,0.56532246,2750 -117617,O=c1[nH]c(O)c(N=Nc2ccc3c(c2)OCCO3)c(=O)[nH]1,0,0.37824148,8056 -117622,O=C(Nc1nc2ccccc2[nH]1)C1CC1,1,0.31430542,11289 -117628,O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.17394188,22382 -117638,O=c1[nH]c2ccccc2nc1CCc1ccccc1,0,0.37946004,8004 -117644,CCc1nnc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)s1,0,0.64004046,1561 -117646,Cc1ccc(NC(=O)NC(=O)CSc2n[nH]c(N)n2)c(C)c1,0,0.15709518,23896 -117657,O=C(Nc1nn[nH]n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.20217691,19802 -117658,O=C(NNc1ccnc2cc(Cl)ccc12)C1CCCCC1,0,0.16271448,23362 -117664,CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21,0,0.20033458,19971 -117670,O=C(O)c1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1,0,0.7105423,848 -117676,O=C(CNCc1ccncc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,0,0.20638168,19411 -117683,O=C(CCC(=O)c1cccs1)NCc1cccnc1,0,0.052697547,29418 -117707,COc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC,0,0.3865449,7718 -117719,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCN1CCOCC1,0,0.5443822,3123 -117736,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CC1,0,0.8431639,153 -117737,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccc2ccccc2c1,0,0.35869932,8968 -117739,Nc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1,1,0.7606747,491 -117742,O=C(CSc1nc2ncc(Cl)cc2[nH]1)NC1CCS(=O)(=O)C1,0,0.09767484,28126 -117744,Cn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccsc2n1,0,0.19914716,20088 -117745,CN1/C(=C\C(=O)CSc2cccc[n+]2[O-])C(C)(C)c2ccccc21,0,0.33204308,10265 -117766,O=C1CC(c2ccccc2Cl)=NN(c2ncnc3ccccc23)C1=O,0,0.6851044,1092 -117769,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.072904,29028 -117774,CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1nc2ccccc2c(=O)[nH]1,0,0.5666724,2724 -117783,COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC,0,0.43212885,6020 -117784,Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.686688,1073 -117788,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1,0,0.21856649,18340 -117789,Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.16232552,23396 -117792,NC(=O)c1ccsc1NC(=O)CSc1nnc2ccccn12,0,0.07482981,28981 -117793,O=C1CCC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)=NN1,0,0.48255402,4582 -117799,COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1,1,0.9728337,7 -117801,CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O,0,0.33924946,9872 -117804,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCSCC3)c12,0,0.23782378,16692 -117807,COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O,0,0.35461047,9174 -117820,CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,0,0.24780498,15904 -117822,C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C,0,0.2520163,15596 -117823,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,0,0.34139216,9769 -117825,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)C2O,0,0.49211782,4326 -117836,C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O,1,0.4223259,6330 -117837,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)C23C(=O)NC(CC(C)C)C3C1C,1,0.25530544,15365 -117841,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,0,0.4027476,7056 -117842,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1,0,0.20619565,19427 -117848,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,0,0.5228246,3577 -117852,COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3,0,0.6171496,1895 -117854,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,0,0.31636536,11167 -117932,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1,0,0.32159147,10857 -118053,S=C1NC[C@H](CC2CCCCC2)N1CC1CCCCC1,0,0.36393034,8705 -118054,COc1cc(CCCN2C(=S)NC[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.50757325,3918 -118056,NCCCC[C@H]1CNC(=S)N1CCCCC1CCCCC1,0,0.16005038,23622 -118058,S=C1NC[C@H](c2ccccc2)N1CC1CCCCC1,0,0.3221715,10824 -118066,CCCCN1C(=S)NC[C@@H]1c1ccccc1,0,0.2617409,14884 -118077,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.12501,26481 -118078,CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@@H]3C1=C(C(=O)N1C(=O)OC(=NCC4CC4)[C@]31C)[C@@H]2C,0,0.15008923,24539 -118080,CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC3CC3)OC(=O)N2C1=O,0,0.1506839,24484 -118082,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.21574634,18584 -118083,CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.189506,20985 -118087,CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=NCC(=O)OC)OC(=O)N2C1=O,0,0.14154352,25237 -118102,CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C([O-])=C2n2cc[n+](-c3ccccn3)c2)cc1,0,0.79595,301 -118104,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(CCO)CC1,0,0.20978898,19140 -118105,Cn1c(N)c(C(=O)COC(=O)C2=NNC(=O)CC2)c(=O)n(C)c1=O,0,0.13982224,25405 -118113,COc1cccc(C(=O)NN2CC(O)=C(c3nc(C)cs3)C2=N)c1,0,0.29005188,12769 -118123,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1,0,0.38578033,7741 -118130,CN(c1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1,0,0.37938133,8008 -118135,O=C(CCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,0,0.19001625,20950 -118146,Cc1ccc(NC(=O)Nc2ncnc3nc[nH]c23)cc1,0,0.42178163,6348 -118148,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2cccs2)c1,0,0.43511805,5942 -118150,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.58932024,2317 -118152,O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.5758336,2553 -118165,Cn1c(C2=C(O)CN(Cc3ccccc3)C2=N)nc2ccccc21,0,0.38445014,7802 -118169,O=C(c1ccccc1)c1nccn1-c1ccc(Cl)nn1,0,0.36384538,8715 -118177,COc1ccc2c(C)cc3n[nH]c(=S)n3c2c1,0,0.30444416,11874 -118179,CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C,0,0.2544339,15427 -118181,Cc1ccc(C)c(NC(=S)N/N=C2\CCc3ccccc32)c1,0,0.39327022,7422 -118184,O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1F,0,0.3565772,9063 -118186,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1cccnc1,0,0.21514767,18631 -118187,Nc1nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n[nH]1,0,0.42105135,6371 -118194,O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ncccn1,0,0.09052178,28446 -118195,O=C(NC1CC1)c1cc(-c2ccco2)nc2ccccc12,0,0.40587616,6928 -118208,O=C1COc2ccc(C(=O)COC(=O)c3ccco3)cc2N1,0,0.19616276,20359 -118211,N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1,0,0.52332187,3569 -118214,NC(=O)N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O,1,0.47219428,4869 -118216,CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(C)=O)ccc1OCCO2,0,0.36674038,8564 -118223,COc1ccc(CC(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC,0,0.35085806,9330 -118231,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc[n+]([O-])c1,0,0.311567,11448 -118234,CC(=O)Nc1ccc2c(COC(=O)[C@H](C)N3C(=O)C4CCCCC4C3=O)cc(=O)oc2c1,0,0.11918746,26882 -118246,S=c1[nH]nc(NCCCN2CCOCC2)s1,0,0.19696441,20277 -118249,Cc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N,0,0.11301942,27283 -118255,Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1,0,0.3081161,11642 -118259,COc1ccc2c(Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc(=O)oc2c1,1,0.28106683,13451 -118263,O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1,0,0.18610786,21305 -118268,O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c2ccccc2N1,0,0.22010776,18191 -118269,O=C(NCc1cccnc1)C(=O)C1C(=O)Nc2ccccc21,0,0.30428547,11889 -118270,CCC(=O)N=c1ccn(C2=Nc3ccccc3NC2=C(C#N)C#N)cc1,0,0.4065089,6910 -118271,CN(CC1COc2ccccc2O1)C(=S)NC1CCCCC1,0,0.19641507,20325 -118288,N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1ccco1,0,0.30992115,11546 -118295,Nn1c(C2COc3ccccc3O2)n[nH]c1=S,0,0.18073216,21785 -118297,O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCCN1CCCC1=O,0,0.09667577,28172 -118299,O=C(Nc1ccc(F)cc1)/C(=C1/CCCCCN1)[N+](=O)[O-],0,0.28257555,13353 -118304,N#C/C(=C(/O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1,1,0.66373193,1295 -118314,Cc1ccc(NC(=O)/C=N/OCC(=O)NCc2ccccc2Cl)cc1,0,0.39130813,7506 -118315,O=C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)=NN1,0,0.38982898,7564 -118316,COc1ccc2oc(=O)c(N3C(=O)c4ccccc4C3=O)cc2c1,0,0.5261702,3500 -118322,N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1,0,0.4739848,4825 -118325,C/C(=N\NC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(=O)N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1,0,0.37527207,8187 -118332,Cc1cc(C(=O)OCC(=O)Nc2nccs2)c2ccccc2n1,0,0.20134988,19890 -118345,NC(=O)c1c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)sc2c1CCC2,0,0.16047294,23583 -118359,CC(C1CC2CCC1C2)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,0,0.31291148,11369 -118365,CCOc1ccc2nc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)sc2c1,0,0.5731618,2604 -118368,O=C1NCCn2ccc(=O)cc21,0,0.1418496,25223 -118384,O=c1[nH]c(=S)[nH]c(O)c1N=Nc1ccc2c(c1)OCCO2,0,0.46795425,4989 -118393,CC(=O)CCC1C2C(O)C(C(C)C)C(OC(=O)/C=C/c3ccccc3)CC12C,0,0.21709523,18459 -118394,COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,0,0.60705155,2047 -118408,CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O,0,0.3233805,10760 -118411,C/C=C/C=C/C(=O)[C@@H]1[C@@H]([C@]2(C)OC(=O)C(C)=C2O)[C@H]2/C(=C(O)/C=C/C=C/C)C(=O)[C@]1(C)C(=O)C2(C)O,0,0.22580542,17694 -118413,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,0,0.51139414,3832 -118415,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3C(C[C@]12C)OC4=O,0,0.21618904,18533 -118426,Cn1cnnc1SCC(=O)NN1C(=O)NC(C)(c2ccccc2)C1=O,0,0.048154447,29455 -118432,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccccc1[N+](=O)[O-],1,0.50044614,4094 -118434,COc1ccc(C(CNC(=O)COc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1,0,0.4182302,6469 -118447,CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccs2)c(=O)n(C)c1=O,0,0.3925055,7458 -118448,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.23297226,17090 -118456,CCOc1ccc2nc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)sc2c1,0,0.32281145,10791 -118463,Cc1[nH]c2ccccc2c1C(=O)CSc1cccc[n+]1[O-],0,0.30425656,11892 -118469,COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1,0,0.31637645,11165 -118471,Clc1ccc(C(c2ccccc2)N2CCN(c3ccccn3)CC2)cc1,0,0.37436783,8226 -118479,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccccc1-c1ccccc1,0,0.2848914,13167 -118484,CCC(c1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1)N(C)C,0,0.070901625,29081 -118490,CCn1cc(C(=O)NP(=O)(Nc2ccc(C)cc2)Nc2ccc(C)cc2)c2ccccc21,0,0.47324467,4840 -118495,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,0,0.1682106,22883 -118508,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccco1,0,0.26864952,14341 -118513,O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCS(=O)(=O)C1,0,0.17275453,22481 -118519,COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1,0,0.3367601,10009 -118520,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,0,0.30444294,11875 -118521,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,0,0.77139276,428 -118522,C/C(=C\CCC1(C)C2CC3C(C2)C31C)C(=O)O,0,0.41019118,6760 -118542,C=C1CCC(C)C(C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O,0,0.14818229,24707 -118544,CC1=CC(C/C(C)=C/COc2ccc3ccc(=O)oc3c2)OC1=O,0,0.61573493,1911 -118545,O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0,0.33906507,9881 -118549,COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-],0,0.07159979,29060 -118550,CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c1C,0,0.1776062,22070 -118551,OCC(Cc1ccc2c(c1)OCO2)C(CO)Cc1ccc2c(c1)OCO2,0,0.39346847,7414 -118554,O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1,0,0.5557707,2918 -118561,O=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCCCC1,0,0.16823211,22882 -118563,Cn1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15968357,23655 -118570,O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.09561785,28224 -118573,O=C(CN1C(=O)CCC1=O)NC(=O)NC1CCCC1,0,0.17636915,22181 -118581,Cc1csc(NC(=O)c2cc(=O)[nH]c3ccccc23)n1,0,0.33648598,10029 -118583,Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12,0,0.87600964,80 -118586,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.60800236,2034 -118587,COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1,0,0.20494859,19548 -118595,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.29455525,12471 -118597,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=NN(c2ccccc2)C(=O)CC1,0,0.24591987,16054 -118605,c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1,0,0.43748555,5866 -118609,CN(CCOc1ccccc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18698859,21228 -118611,NC(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1,0,0.16610108,23073 -118614,O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.35334012,9230 -118631,O=c1[nH]c(CN2CC=C(c3ccccc3)CC2)nc2scc(-c3cccs3)c12,0,0.60459083,2083 -118636,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.24497184,16126 -118645,O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.25187325,15611 -118653,O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCc1cccs1,0,0.1864319,21271 -118655,C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(-n2ccnc2)cc1,0,0.3764449,8123 -118662,N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(=O)[nH]c3)s2)cc1,0,0.30697092,11713 -118665,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12,0,0.34671676,9512 -118673,CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1,0,0.49751025,4162 -118702,C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.29697746,12319 -118716,O=C(CC1SC(=Nc2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(F)cc1F,0,0.323421,10755 -118719,COc1ccc(-n2c(=S)[nH]c3ncccc3c2=O)cc1,0,0.36765063,8517 -118723,Cn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O,0,0.2854597,13127 -118724,N#C/C(=C(/O)CN1CCCC1)c1nc(-c2ccccc2)cs1,0,0.21729058,18441 -118725,Cc1sc2nc(CSCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c2c1C,0,0.094859466,28258 -118727,Cc1c(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(C#N)n1C,0,0.54900444,3028 -118735,NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCC2,0,0.09016166,28463 -118744,O=C(COC(=O)c1ccc(=O)[nH]c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08905944,28506 -118747,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCc1cccs1,0,0.15916516,23697 -118758,Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1,0,0.30993736,11544 -118760,O=C(Nc1ccc2c(c1)CCC2)c1cc(=O)[nH]c2ccccc12,0,0.3784787,8044 -118764,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1,0,0.14983809,24564 -118768,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ncsc2c1,0,0.27425438,13930 -118770,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(=O)[nH]c1,0,0.15478997,24113 -118773,COc1ccc2c(CC(=O)Nc3ccccc3N3CCOCC3)coc2c1,0,0.3962873,7309 -118780,O=C(O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12,0,0.10437112,27786 -118785,O=C(COc1ccc(Nc2ccccc2)cc1)OCC(=O)N1CCCCC1,0,0.105561264,27719 -118800,COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)cc1,0,0.44808096,5563 -118801,O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2n[nH]c(=O)[nH]c2=O)CC1,0,0.2702339,14223 -118802,Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.22228186,17999 -118803,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.19226474,20738 -118808,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(=O)[nH]c2ccccc12,0,0.26882946,14327 -118810,Cc1cc(=O)[nH]c(N/N=C/c2c[nH]c3ccccc23)n1,0,0.6902125,1028 -118821,O=C(COC(=O)CCC(=O)c1cccs1)NCc1cccs1,0,0.06490182,29213 -118827,Cc1noc(C)c1COC(=O)COc1ccc(-c2ccccc2)cc1,0,0.45451313,5387 -118841,CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)CC1(C)O,0,0.22816752,17498 -118856,COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)cc1,0,0.24611652,16040 -118857,C/C(CC(=O)Nc1ccc(Cl)cn1)=N\NC(=O)Cc1cccs1,0,0.20567863,19475 -118864,COc1ccc(/C=C/C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC,0,0.30300564,11960 -118877,CCN1C/C(=N\S(=O)(=O)/N=C2\CN(CC)C(=O)N2CC)N(CC)C1=O,0,0.3039447,11911 -118882,CCN1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,0,0.08312038,28718 -118888,O=c1[nH]c(N2CCCCC2)nc2ncn(Cc3ccccc3)c12,0,0.30281347,11968 -118890,O=c1[nH]c(N2CCCCCC2)nc2ncn(Cc3ccccc3)c12,0,0.2889429,12867 -118892,Oc1ccccc1C=NCCCCCCN=Cc1ccccc1O,0,0.63377196,1649 -118898,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1c(O)ccc2ccccc12,0,0.59522647,2210 -118923,Cc1cc(OC(C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1,0,0.4489115,5538 -118930,O=C(O)C(C/C(=N/O)c1ccc(Br)cc1)P(=O)(c1ccccc1)c1ccccc1,0,0.18587126,21323 -118949,N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCc1ccco1,0,0.2742695,13927 -118953,Cc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)o1,0,0.5755302,2559 -118959,O=C(N/N=C/c1cccnc1)NC12CC3CC(CC(C3)C1)C2,0,0.23521732,16907 -118965,Cc1ccc(NC2CC(C)NC(=S)N2)cc1,0,0.24324423,16258 -118969,O=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1,0,0.21530424,18618 -118978,O=C(CCCn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.12245073,26664 -118980,COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCc1ccccc1F,0,0.5903418,2293 -119008,N#C/C(=C\Nc1ccc2c(c1)OCCO2)C(=O)NCc1ccco1,0,0.48954728,4411 -119010,O=S(=O)(c1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0,0.31706035,11129 -119013,Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1,0,0.3800593,7979 -119016,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21,0,0.6531061,1404 -119024,Cn1c(SCC(=O)N/N=C/c2ccccn2)nnc1-c1ccccc1,0,0.29162824,12653 -119028,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1OC,0,0.12722124,26319 -119041,O=C(O)c1[nH]c2ccc(F)cc2c1NC(=O)C1CC1(c1ccccc1)c1ccccc1,0,0.19218136,20747 -119053,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0,0.12213337,26690 -119093,CC1(C)CC(N=C2C([N+](=O)[O-])=CC=C3C2=NC2(CCCCC2)N3O)CC(C)(C)N1,0,0.25176167,15621 -119098,CCOC(=O)CN1NC2(CCCCCCC2)NC1=S,0,0.2536235,15481 -119107,CC1(C)CC2(C)OCCN2C(=S)N1,0,0.1801582,21841 -119117,Cc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1,0,0.24698403,15975 -119118,O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21,0,0.6796448,1136 -119128,CC1(C)CC(=O)C(CC2CCCCC2=O)C(=O)C1,0,0.09936976,28033 -119129,N/C(=N\OC(=O)c1cccc2ccccc12)c1ccncc1,0,0.35186017,9292 -119152,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1,0,0.6351181,1630 -119163,Cn1c(=O)c2cc3c(nc2n(C)c1=O)CC(c1ccccc1)CC3=O,0,0.39184487,7480 -119170,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccn3)CC2)cc1,0,0.2546758,15407 -119185,O=S(=O)(c1cccs1)N1CN(C2CCCC2)c2nc3ccccc3nc21,0,0.46154088,5178 -119198,COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O,0,0.20655061,19403 -119204,O=C1N=C(N2CCCC2)S/C1=C\C=C\c1ccccc1,0,0.60353076,2093 -119212,Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1,1,0.7568605,520 -119214,CC(/C=C/c1ccccc1)=N\NC(=O)c1cc(C)nc2ccccc12,0,0.62691474,1739 -119217,N/C(=N\OC(=O)c1cccc2ccccc12)c1ccccn1,0,0.42586255,6199 -119220,Cc1ccc(/C=N/NC(=O)CSc2ccccn2)o1,0,0.46115664,5191 -119258,C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1,0,0.41482878,6589 -119274,CC(=O)c1c(C)c(C)c2n1CCn1c(C)ccc1-2,0,0.36517295,8638 -119292,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.24685712,15986 -119309,C=CCn1c(SCC(N)=O)nc2nc3c(cc2c1=O)COC(C)(C)C3,0,0.20074515,19939 -119314,CCOC(=O)C1=C(N)c2ccccc2CC1C1CCCC1,0,0.33972982,9853 -119315,Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]n2)c(O)c1,0,0.4321671,6019 -119320,CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N2CCCCC2)C(=O)N(C)C1=O,0,0.40172255,7090 -119321,Cn1cnc(NCc2ccccc2)c1[N+](=O)[O-],0,0.31448182,11280 -119323,N#Cc1c(-c2ccccc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1=O,0,0.22761928,17544 -119331,O=C(N/N=C/c1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.19504157,20468 -119332,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1,0,0.5607733,2825 -119339,COc1ccc(/C=N/NC(=O)CCN2CCCCC2c2cccnc2)cc1Cn1cc([N+](=O)[O-])cn1,0,0.34764683,9473 -119342,Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O,0,0.83559686,173 -119350,CCO/C([O-])=N/c1sn[n+](C)c1C,0,0.31852973,11058 -119354,O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S,0,0.6576994,1351 -119357,CC1(C)C2CCC1(C)C(OCCNCCOC(=O)Nc1ccccc1)C2,0,0.3212325,10872 -119358,CC1(C)C2CCC1(C)C(OC(=O)CNc1ccccc1)C2,0,0.24504809,16120 -119365,c1ccc2c(c1)CC1(CCCC1)N=C2N1CCOCC1,0,0.19643764,20321 -119366,CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccccc3)c2CO1,1,0.3716988,8330 -119367,CC1(C(=O)Nc2cccc3ccccc23)CC1(Br)Br,0,0.2824808,13361 -119372,CCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2,0,0.51423293,3772 -119394,O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1/C=N/N1CCCCC1c1cccnc1,0,0.3272522,10533 -119396,O=C(Nc1nccs1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1,0,0.2855644,13119 -119418,O=C1CCC(=O)N1CCSC(=S)N1CCSCC1,0,0.21031004,19092 -119422,OC1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1,0,0.27433708,13923 -119429,COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2,0,0.3371982,9973 -119430,CC(C)CN(Cc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12)CC(C)C,0,0.62708753,1738 -119437,O=C(CCn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0,0.16248268,23385 -119450,COc1ccc(C2(C(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1,0,0.53659815,3286 -119472,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CSc1ccccn1,1,0.4840127,4538 -119474,CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N,1,0.29279968,12576 -119477,Cn1c(=O)c2[nH]c(N=Nc3ccc(N)cc3N)nc2n(C)c1=O,0,0.19282654,20691 -119483,c1coc(CN2CNc3nc4ccccc4n3C2)c1,0,0.265745,14573 -119490,CCOC(=O)c1cn(-c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(F)c(F)c(F)cc2c1=O,0,0.14831263,24700 -119499,COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)C2c2ccc(OC)cc2)cc1,0,0.35525203,9128 -119500,Cc1cc(C)n2nnnc2n1,0,0.22726841,17580 -119503,CC1(C(=O)NNC(=O)C2CCCCC2)CC1(Cl)Cl,0,0.11326149,27263 -119511,CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1CO1,1,0.14241844,25189 -119512,CC(=O)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccccc2c(=O)n1-c1ccccc1,0,0.89282113,64 -119514,O=C1CCCCCN1CP(=O)(O)CN1CCCCCC1=O,0,0.16375692,23268 -119515,C=C(C)C1Cc2c(C)nn(-c3cccc4cccnc34)c2C1,0,0.75725883,517 -119519,Cc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1,0,0.3450801,9578 -119524,OC1NC(=S)N(c2ccccc2)C1O,0,0.10251067,27884 -119527,Cn1cnc([N+](=O)[O-])c1NCc1ccccc1,0,0.30320892,11946 -119538,c1ccc(CCNc2nc(-c3ccncc3)nc3ccccc23)cc1,1,0.3967784,7292 -119546,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCC3,0,0.4277669,6143 -119556,Cc1ccc(NC(=S)Nc2cccc(-c3n[nH]c(=S)o3)c2)cc1,0,0.44700012,5594 -119562,COC(=O)C1(C(C[N+](=O)[O-])c2ccco2)C(=O)NCC1c1ccccc1,0,0.18304145,21583 -119574,CN1CCN(c2oc(Cc3cccc4ccccc34)nc2C#N)CC1,0,0.20235132,19786 -119581,CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N(C)C)C(=O)N(C)C1=O,0,0.35762385,9021 -119588,c1ccc(Cn2c3ccccc3c3nnc(SCCN4CCCCC4)nc32)cc1,0,0.1946269,20513 -119596,Cc1c(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.18500541,21407 -119605,COC(=O)C1(C(C[N+](=O)[O-])c2ccc(C)cc2)C(=O)NCC1c1ccco1,0,0.32351625,10746 -119606,C1CCCCCC(=NNc2nn[nH]n2)CCCCC1,0,0.3299132,10360 -119609,Cc1cc(C)n2nc(C(=O)N/N=C/c3ccco3)nc2n1,0,0.32503572,10651 -119610,Cc1cc(C)[n+](-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)[nH]1,0,0.6713438,1219 -119620,COc1ccc(/C=C/c2cc(C(F)(F)F)on2)cc1,0,0.5013356,4066 -119627,Cc1cccn2c(=O)c3c(nc12)N1CCCCCC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O,0,0.3069539,11714 -119632,COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1CN1CCOCC1,0,0.4132538,6653 -119650,COc1ccccc1C1=NOC(Cn2c(NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)C1,0,0.33016157,10351 -119652,Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2C)n(C)c1=O,0,0.21493676,18647 -119653,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCOCC1,0,0.39438224,7386 -119658,O=[N+]([O-])c1ccc(Sc2cc[n+]([O-])c3ccccc23)c([N+](=O)[O-])c1,1,0.7507626,556 -119663,CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N,0,0.3312361,10311 -119669,Cc1nc2ccccc2c(=O)n1/N=C/C=C/c1ccccc1,0,0.48286372,4574 -119673,Nc1nonc1NN=C1CCCCC1,0,0.342442,9707 -119688,O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1,0,0.59401333,2229 -119698,O=C1CC(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1,0,0.25182885,15617 -119714,O=C(N/N=C/c1ccncc1)c1ccc(OCc2ccccc2)cc1,0,0.4223678,6328 -119745,CC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1,0,0.1653036,23147 -119749,Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O,0,0.09881398,28062 -119772,Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1Cc1ccco1,1,0.9513985,18 -119788,Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccccc1,1,0.9433522,24 -119792,O=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2,0,0.15828232,23778 -119797,Cc1cc(/C=C(\C#N)C(=O)N2CCOCC2)c(C)n1C1CCCC1,0,0.07803103,28894 -119806,CC1(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)CC1,0,0.09838469,28084 -119817,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.12442308,26530 -119823,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccncc1,0,0.5198319,3654 -119830,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccccc1C(=O)c1ccccc1,0,0.07584314,28953 -119840,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1,0,0.12411601,26558 -119842,CC1(C(=O)N2CC3(CC(c4cccc(NC(=O)COc5ccc(Cl)cc5)c4)=NO3)C[C@@H]2C(N)=O)CC1,0,0.1382996,25521 -119847,O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(Cc2ccccc2)CC1,0,0.16389589,23254 -119852,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCC1CCCO1,0,0.03187375,29541 -119855,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2=O,0,0.12850717,26237 -119857,CC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1,0,0.16515245,23163 -119863,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1,0,0.13591394,25685 -119883,CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)C[C@@H]1C(N)=O,0,0.04877266,29451 -119888,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1,0,0.12117097,26747 -119891,COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1,0,0.4528652,5430 -119897,CC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1,0,0.12712969,26326 -119898,CN(CCC#N)C(=O)CC(Cc1ccccc1)C1CCOC(C)(C)C1,0,0.13117121,26052 -119899,CC1(C)CC(NCCC(c2ccccc2)c2ccco2)CCO1,0,0.11171636,27376 -119901,O=C(CCCl)N1CCCC2(CCCCC2)C1,0,0.7037071,903 -119907,CC1=NNC(=O)C1Oc1ccccc1,0,0.29163015,12652 -119912,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)[C@@H]1CCC(=O)N1,0,0.105741054,27712 -119917,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1,0,0.12871574,26218 -119933,CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1ccccn1,0,0.17226943,22523 -119945,CN1CCN(/N=C/c2c(O)n(CCC3=CCCCC3)c(=S)[nH]c2=O)CC1,0,0.09076732,28435 -119956,Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1,0,0.13059792,26095 -119967,Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)nc1,1,0.13017732,26118 -119968,CC1(C)CC(N(Cc2ccc(F)cc2)C(=O)c2ccc(F)cc2)CCO1,0,0.15261944,24313 -119974,Cc1c(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,0,0.22456832,17793 -119977,O=S(=O)(CCN1CCCCC1)Oc1ccc(Cl)cc1Cl,0,0.24850069,15856 -120013,CCOC(=O)C1(C(F)(F)F)N=C(c2ccccc2F)OC(N(C)C)=N1,0,0.2969366,12321 -120014,O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1,0,0.63669443,1606 -120016,CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O,0,0.67572063,1179 -120019,O=C1CCCCC/C1=N/Nc1ccc(OCc2ccccc2)cc1,0,0.31351885,11336 -120023,Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)ccc21,0,0.7110252,842 -120034,O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1,0,0.3189482,11021 -120037,CCC(C)n1c(O)c(C=NCC2CCCO2)c(=O)[nH]c1=S,0,0.03848707,29519 -120039,C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cnccn1,0,0.21129131,18996 -120047,O=[N+]([O-])c1cccc(S(=O)([O-])=Nc2nc3ccccc3nc2-n2cc[n+](Cc3ccccc3)c2)c1,0,0.6729867,1204 -120071,CCN1/C(=C/C=C2/SC(=Nc3cccc4ncccc34)N(C)C2=O)Sc2ccccc21,0,0.79812723,288 -120076,CC(C)c1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCCC2,0,0.56936055,2675 -120077,CCCCc1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCC2,0,0.5155297,3740 -120087,N#C/C(=C(/O)Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.43268663,6004 -120100,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.0705808,29091 -120103,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCCC1,0,0.4508519,5486 -120107,CN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1,0,0.110613585,27438 -120108,CN1CCN(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)CC1,0,0.21237628,18894 -120125,O=C(CCCCCCCCN1C(=O)c2ccccc2C1=O)N1CCOCC1,0,0.065303236,29203 -120131,N/C(=N\N=C\c1ccc(Br)o1)c1nonc1N,0,0.46631503,5029 -120133,O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccs1,0,0.4877203,4461 -120136,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccco1,0,0.38829064,7651 -120139,O=C(N/N=C/c1ccco1)c1csc2c1CCCC2,0,0.63909495,1577 -120144,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12,0,0.055167753,29384 -120148,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccncc1,0,0.36605617,8600 -120150,Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)n1,0,0.1889246,21035 -120153,N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)NCCN1CCCCC1,0,0.48048356,4647 -120169,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.1829154,21594 -120174,Cc1nnc(N/N=C/C(C)c2ccccc2)[nH]c1=O,0,0.32362777,10731 -120178,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C1CC=CCC1,0,0.086931586,28581 -120196,Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NC2CCCC2)n1,0,0.25949004,15053 -120200,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1,0,0.13113308,26054 -120201,O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,0,0.07339757,29021 -120251,CSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2,0,0.28637287,13068 -120260,NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1,0,0.11490285,27163 -120267,CC(CCOC1=NS(=O)(=O)c2ccccc21)NC(=O)C(=O)Nc1ccccc1,0,0.3024298,12000 -120273,O=c1[nH]ncc(N/N=C\c2cccnc2)c1Cl,0,0.30966312,11564 -120277,C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCOCC5)nnnc4c23)C1,0,0.4168236,6530 -120280,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCCCn1ccnc1,0,0.109453976,27504 -120281,O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1cccnc1,0,0.49382475,4271 -120284,O=C1N=C(N2CCCCC2)S/C1=C\c1ccncc1,0,0.31884983,11035 -120299,C/C(CC(=O)NCCN1CCOCC1)=N\NC(=O)c1ccncc1,0,0.14344428,25097 -120303,Oc1c(/C=C/C=C/C=Nc2ccccc2)sc(=S)n1Cc1ccccc1,0,0.4923416,4321 -120304,CC(=O)N1N=C(c2ccncc2)OC1(Cc1ccccc1)Cc1ccccc1,0,0.34333012,9656 -120305,CN1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,0,0.5694274,2670 -120310,NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2,0,0.4798833,4661 -120339,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,0,0.5821911,2440 -120340,O=C(NCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.25451759,15419 -120351,N#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl,0,0.19676462,20293 -120366,CN(c1nc2ccccc2n2c(C3CC3)nnc12)S(=O)(=O)c1ccccc1,0,0.5398889,3218 -120371,O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1-c1ccccc1,1,0.6994547,940 -120378,Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,0,0.50243604,4041 -120389,CC1(C)c2ccccc2N2CC(=O)N[C@@]21/C=C/C=C/c1ccccc1,0,0.6456359,1491 -120407,CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1,0,0.24542357,16085 -120421,O=C(NCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.26070327,14966 -120423,CC(=O)N(/C=C1\SC(=S)N(c2ccccc2)C1=O)c1ccccc1,0,0.63574827,1622 -120426,O=C(NCc1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1,0,0.2453494,16089 -120455,Cc1ccc(S(=O)(=O)N/N=C/c2ccc3nccnc3c2)cc1,0,0.3658226,8608 -120468,CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.3303689,10341 -120471,CC1(C)N=c2ccc([N+](=O)[O-])c(N)c2=[N+]1[O-],0,0.37778953,8077 -120482,C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@H]1C[C@@H]1c1ccccc1,0,0.36236414,8810 -120501,S=c1[nH]nc(C(c2ccccc2)C2CCCCC2)o1,0,0.22667988,17628 -120508,CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.13179299,26008 -120520,CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)CCCC3,0,0.59377104,2232 -120531,O=C(NCc1ccccc1)c1onc(CSc2ccccn2)c1C(=O)NCc1ccccc1,0,0.29960757,12180 -120533,Oc1ccccc1OCCOc1ccccc1OCCOc1ccccc1O,0,0.6118194,1969 -120537,Nc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1,0,0.43733698,5872 -120540,COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCOCC2)cc1,0,0.24507946,16115 -120559,Nc1nnc(P(c2ccccc2)c2ccccc2)s1,0,0.40288815,7052 -120571,Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.36745033,8530 -120572,O=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2cccc(Cc3ccccc3)c2)=C([O-])c2ccccc21,1,0.82214737,202 -120573,O=c1cccccc1NN=C1CCCCCC1,0,0.33895907,9886 -120576,Cn1c(=O)c2c(nc(NN=C3CCCC3)n2C)n(C)c1=O,0,0.25782555,15185 -120599,O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(=S)Nc3cccnc3)c2c1,0,0.37801874,8067 -120601,O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1,0,0.4836858,4552 -120605,CC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1,0,0.16713211,22993 -120620,Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccco1,0,0.11576994,27102 -120623,O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1,0,0.28521279,13146 -120626,COc1ccccc1-n1c(O)c(/C=N/N2CCCCC2)c(=O)n(-c2ccccc2OC)c1=S,0,0.5408222,3197 -120628,Cn1cccc1/C=N/NC(=O)CNc1ccc2ccccc2c1,0,0.54609895,3084 -120640,O=C1C(Cc2ccc(O)cc2)NC(=S)N1C1CCCCC1,0,0.17038308,22694 -120643,O=C(Cc1ccc(Cl)cc1)NNC1CC(=O)N(c2ccc3ccccc3c2)C1=O,0,0.2710596,14165 -120644,CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(=O)c(CCC(=O)O)nn4c(=O)c23)CO1,0,0.27014306,14230 -120651,O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c2ccccc12,0,0.30305788,11956 -120653,CN1CCc2c(sc3c2C(=O)NC(/C=C\c2ccccc2)N3)C1,0,0.72272336,748 -120655,COc1ccc(OCCC(=O)c2ccc(OC)cc2)cc1,0,0.37268373,8289 -120657,c1ccc(P(c2ccccc2)c2ccccn2)cc1,0,0.33330074,10190 -120668,O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)NC1CCS(=O)(=O)C1,0,0.10080545,27965 -120711,O=C1Nc2ccccc2/C1=N\N1CCOCC1,0,0.29650152,12354 -120719,O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1,0,0.33247787,10236 -120725,Cc1ccc(-c2nn(CC(=O)N3CCOCC3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C,0,0.10879687,27536 -120733,CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)OC1=O,0,0.16542411,23131 -120738,O=C(/C(=C/c1ccncc1)n1ccnc1)c1ccc(Cl)cc1Cl,0,0.63513845,1628 -120739,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1=O,0,0.2844974,13201 -120743,COC(=O)c1c(SCc2cccc3ccccc23)nc(=O)[nH]c1C,0,0.2822375,13374 -120746,O=C(/C(=C/c1cccnc1)n1ccnc1)c1ccc(Cl)cc1Cl,0,0.47212917,4870 -120750,O=C(CSc1n[nH]c(=O)[nH]c1=O)NC1CCCCC1,0,0.10776683,27595 -120756,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)no1,0,0.03477764,29533 -120759,S=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,0,0.37843427,8047 -120762,O=c1[nH]c(CN2CCN(c3ccccn3)CC2)nc2c(Br)cc(Br)cc12,0,0.5199858,3648 -120765,C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2,0,0.1748086,22322 -120773,Cc1cc(=O)oc2cc(O)c(N=Nc3ccccc3)cc12,0,0.7628268,476 -120797,COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1nnc2ccccc21,0,0.5369699,3276 -120812,COc1cc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2cccs2)cc(OC)c1OC,0,0.31172055,11442 -120815,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1,0,0.3764118,8125 -120827,O=C(O)C(c1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S,0,0.5655382,2746 -120828,O=Cc1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl,0,0.20475332,19569 -120836,CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1,0,0.4998474,4108 -120851,Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(O)cc1,1,0.8136525,232 -120853,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)no1,0,0.282696,13344 -120869,O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1,0,0.29655552,12347 -120880,CC(C)n1c(O)c(N=NC(=O)CNC(=O)CCc2ccccc2)c2ccccc21,0,0.25859356,15115 -120884,C/C(=N/NC(=O)CNC(=O)c1ccncc1)c1ccco1,0,0.13807863,25535 -120891,CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1,0,0.16916229,22805 -120909,O=c1[nH]c(CN2CCN(c3ncccn3)CC2)nc2c(Br)cc(Br)cc12,0,0.42006898,6405 -120915,O=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1,0,0.11969655,26845 -120948,O=C(CNC(=O)c1ccco1)N=Nc1c(O)n(CCc2ccccc2)c2ccccc12,1,0.3721798,8310 -120962,O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccs1,0,0.37884703,8030 -120968,O=C(N/N=C/c1c(O)n(-c2cccc3ccccc23)c(=O)[nH]c1=O)c1ccncc1,0,0.58054113,2473 -120972,CC12CCC(C(=O)NC3CCCCC3)([C@H](Br)C1=O)C2(C)C,0,0.23237589,17147 -120973,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cccnc1,0,0.39909598,7197 -120975,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/NC(=O)c1cc(Br)ccc1O,0,0.21464342,18671 -120978,Cc1[nH]nc(NNC(=O)c2ccccc2)c1[N+](=O)[O-],0,0.3186912,11048 -120986,O=C(NCC1CC1)c1onc(CSc2ccncc2)c1C(=O)NCC1CC1,0,0.11755475,26978 -120993,NC(=O)N=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,0,0.73938864,635 -120995,O=C(CSCc1ccc(C(=O)O)cc1)Nc1ccc2ccccc2c1,0,0.09238557,28364 -120997,Nc1c2c(nc3sc4c(c13)CCCC4)-c1ccccc1CC2,0,0.8722337,89 -121005,O=C1N/C(=N/S(=O)(=O)Cc2ccccc2)S/C1=C/c1ccc2c(c1)OCO2,0,0.49517927,4227 -121015,Cc1cc(-c2cc(C(=O)NC3CCCC3)on2)nc(NCC2CC2)n1,0,0.19647661,20316 -121023,CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccncc1)CO2,0,0.44704518,5592 -121024,COc1cccc(Oc2c(C)oc3c(CN4CCCCC4)c(O)ccc3c2=O)c1,0,0.25627568,15304 -121031,CN1CCc2c(C#N)c(N3CCOCC3)nc(NCC3CCCO3)c2C1,0,0.27330652,14012 -121033,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1,0,0.2515269,15637 -121036,COc1ccc2c(=O)c3c(=O)n(-c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1,0,0.38202414,7897 -121043,COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)C(c1ccccc1)c1ccccc1,0,0.12141374,26736 -121044,O=C(O)CC1S/C(=N\N=C2CCCCCC2)N(c2ccccc2)C1=O,0,0.20292921,19731 -121045,O=C(CCCCCn1nnc2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1,0,0.08485549,28658 -121046,Cc1ccc2[nH]c(C(=O)O)c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2c1,0,0.25473082,15403 -121049,O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc[n+]([O-])c1,0,0.24146995,16378 -121050,O=c1[nH]c2ccc(NC(=S)NCc3ccccc3)cc2[nH]1,0,0.2147147,18665 -121052,O=C(NCC(c1cccs1)N1CCOCC1)c1cc(-c2ccccn2)nc2ccccc12,0,0.42363283,6274 -121059,Oc1c(N=Nc2ccccc2)sc2ccccc12,0,0.58951217,2312 -121064,O=c1[nH]c2ccccc2c2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)nn12,0,0.3123064,11404 -121068,O=C(N/N=C/c1ccncc1)C1CC1(c1ccccc1)c1ccccc1,0,0.2948612,12446 -121072,CC1(C)CC(=O)C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.22282824,17939 -121074,C/C(Cc1ccccc1)=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1,0,0.20768614,19304 -121077,O=C(C1=NNCC1c1ccccc1)C1OC1c1ccccc1,0,0.2662091,14544 -121080,O=[N+]([O-])/C(C=Nc1ccccc1O)=C\Nc1ccccc1O,0,0.8209943,209 -121092,CC1(C)CC2(CCCN(C(=S)Nc3ccccc3)C2)CCO1,0,0.10005964,27997 -121096,COc1ccc(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1,0,0.279439,13550 -121097,O=C1CN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CCN1,0,0.38331577,7850 -121104,c1ccc(CN2OCC3Cn4c(nc5ccccc54)C32)cc1,0,0.2707288,14188 -121107,Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CC4)s3)ccc12,0,0.34130663,9775 -121109,O=C(NCc1ccc2c(c1)OCO2)c1cc(=O)[nH]c2ccccc12,0,0.2795612,13545 -121113,Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2ccccc2c1O,1,0.8211065,207 -121139,CC1(c2ccccc2)NC(=O)N(NC(=O)CSc2n[nH]c(N)n2)C1=O,0,0.10538686,27729 -121142,CC/C(=N\NC(=O)Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.31390712,11316 -121144,CC(C)(C)OC(=O)NCCc1n[nH]c(=S)o1,0,0.19272499,20696 -121154,O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1,0,0.43079096,6054 -121162,O=C(O)c1ccc(/C=C(\c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cc1,1,0.73471963,660 -121165,CCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)C1CCS(=O)(=O)C1,0,0.13430272,25825 -121182,Nc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2)n1,0,0.3519395,9289 -121188,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.28095457,13460 -121189,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1N1CCOCC1,0,0.5144521,3764 -121191,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1,0,0.2828293,13336 -121192,O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.13217431,25981 -121197,COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)C1c1cccs1,0,0.2880378,12931 -121213,CN(C)c1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1,0,0.119475365,26861 -121217,CSCC[C@H](NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)c1nc2ccccc2[nH]1,0,0.2605939,14973 -121219,O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc2ccccc12,0,0.25150526,15639 -121220,Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2cccnc2)c1,0,0.13453682,25801 -121226,Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\C=NN=C1c1ccccc1,0,0.7038827,901 -121229,Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1,0,0.5336621,3325 -121236,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1,0,0.251969,15604 -121238,CCC/C(O)=C1\C(=O)CC(C)(C)CC1=NCc1ccccc1,0,0.19315551,20654 -121250,CC12CCC(C(=O)NNc3ccccc3)(C(=O)C1=O)C2(C)C,0,0.16491225,23181 -121258,CCN1C(=O)/C(=C/N2CCc3ccccc3C2)SC1=S,0,0.5292564,3433 -121263,O=C(c1ccco1)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1,0,0.3344912,10122 -121264,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCC1,0,0.18025362,21831 -121273,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1ncc(-c2ccccc2)cn1,0,0.56564313,2743 -121276,C/C(=N\NC(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccncc1,0,0.20765659,19305 -121282,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCN(C(=S)Nc2ccccc2)CC1,0,0.2236298,17877 -121298,CN1CCN(C2=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1,0,0.50702333,3933 -121301,Cc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)N1CCOCC1,0,0.19162601,20811 -121306,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCc2ccccc21,0,0.21475965,18662 -121307,Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3[nH]c2=S)cc1,0,0.630869,1691 -121310,O=C(Cc1n[nH]c(=O)c2ccccc12)NC(c1ccccc1)c1ccccc1,0,0.28283954,13334 -121320,O=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1,0,0.24184822,16350 -121323,O=C(Nc1c(O)c2ccccc2[nH]c1=O)c1ccco1,0,0.46431017,5083 -121335,O=c1[nH]c2ccc(NC(=S)NCCc3ccccc3)cc2[nH]1,0,0.24807134,15887 -121342,Cn1c(=S)n(/N=C/c2cccs2)c2ccccc21,0,0.57033074,2663 -121349,Cc1nnc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)o1,0,0.1768054,22140 -121353,CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3,0,0.8738115,83 -121363,O=C(c1cnc2ccc3ccccc3c2c1)c1cc(F)ccc1O,1,0.6360062,1618 -121364,CC(C)NC(=O)c1sc2c(c1C(=O)Nc1cccnc1)CCCC2,0,0.18855955,21066 -121365,O=C(NN(CC(O)COc1ccccc1)CC(O)COc1ccccc1)c1ccccc1,0,0.38430944,7808 -121380,Cc1ccc(NC(=O)/C(C#N)=N/Nc2ccc(C(=O)O)cc2)c(C)c1,0,0.15716182,23892 -121384,O=C(Cn1cncn1)N/N=C/c1ccncc1,0,0.31786072,11089 -121387,O=C(Cn1cncn1)N/N=C/c1cccnc1,0,0.2550106,15380 -121402,CC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1,0,0.1048482,27760 -121403,O=C(N/N=C/c1ccccn1)c1ccc2nc[nH]c2c1,0,0.6508224,1432 -121407,C/C(=N\NC(N)=S)C1(C)CC2(CC(C)(C)OC2=O)C(=O)O1,0,0.39098856,7517 -121422,Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1,0,0.3904866,7534 -121427,N#Cc1c(N2CCNCC2)nc(-c2ccco2)c2c1CCCC2,0,0.6417505,1540 -121431,COCCCn1c(=NC(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21,0,0.9788098,3 -121447,Oc1ccccc1-n1nc2ccc3nonc3c2n1,0,0.6397843,1565 -121448,CC1(N(O)C=C2C=CC(=O)C=C2)CCCCC1=O,0,0.29600528,12381 -121460,O=C(NC(C(=O)N/N=C/c1cccnc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.36186412,8833 -121461,O=C(NC(C(=O)N/N=C/c1ccncc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.49755666,4159 -121462,O=C(NC(C(=O)N/N=C/c1ccccn1)c1n[nH]c(=O)c2ccccc12)c1ccccc1,0,0.6137922,1943 -121477,O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccnc1,0,0.15906219,23707 -121486,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,0,0.1434609,25096 -121487,CCOC(=O)/C(C#N)=C/C1=C(N2CCOCC2)C(C)(C)OCC1,0,0.21561764,18591 -121489,NNc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3,0,0.39329943,7419 -121509,S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccc2c(c1)OCCO2,0,0.39094734,7519 -121511,COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)cc1OC,0,0.10514102,27743 -121512,O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC2C1(O)C(F)(F)F,0,0.25149634,15641 -121529,Cc1cc2c(cc1C)/C(=N/NC(=O)c1ccccn1)CCC2,0,0.5739508,2590 -121530,O=C(Cc1cccs1)N/N=C/c1ccccn1,0,0.50663114,3945 -121532,O=C(N/N=C/c1cccnc1)C(=O)N1CCCCCC1,0,0.113467,27257 -121533,O=C(N/N=C/c1ccccn1)C(=O)N1CCCCCC1,0,0.24892874,15821 -121535,O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S,0,0.66882926,1241 -121538,Cc1nc(NCCOc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.4902403,4388 -121548,Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCCOc2ccccc2)n1,0,0.29169053,12646 -121554,CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1,0,0.4087121,6826 -121556,CC1(C)C2CCC(C2)C1(C)N=C1OC(CCl)CS1,0,0.3284086,10459 -121559,O=C(Nc1ccncc1)c1cccc2ccccc12,1,0.42321134,6294 -121565,S=C1NCN(Cc2cccnc2)CN1Cc1ccccc1,0,0.17618673,22196 -121583,O=C(O)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.16002648,23624 -121585,O=C(N/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1cccnc1,0,0.10837904,27560 -121592,O=C(N/N=C/c1ccncc1)NC12CC3CC(CC(C3)C1)C2,0,0.28785154,12945 -121596,Cn1c(SCC(=O)N/N=C/c2cccnc2)nnc1-c1ccccc1,0,0.118932866,26896 -121614,O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1,0,0.56629527,2733 -121620,CCC(C)n1c(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(=O)[nH]c1=S,1,0.07140257,29064 -121626,C/C(=N\NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1,0,0.48977223,4404 -121635,Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12,1,0.66211575,1309 -121646,Cn1c(=O)c2c(nc(N/N=C/c3c(O)n(C4CCCCC4)c(=S)[nH]c3=O)n2C)n(C)c1=O,0,0.08293744,28726 -121653,O=[N+]([O-])c1cccc(/C=N/NC2CCS(=O)(=O)C2)c1,0,0.24922988,15806 -121656,CCN1C(=O)/C(=C\N2CCN(C(=O)c3ccco3)CC2)SC1=S,0,0.39547208,7342 -121668,CC1(NC(=S)NCCCCCCNC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1,0,0.3639166,8707 -121669,COc1ccc(CC(=O)NNc2ncnc3c2cnn3Cc2ccccc2)cc1OC,0,0.31956318,10977 -121677,O/N=C1\CCCc2ccc3ccccc3c21,0,0.42817873,6133 -121689,Cc1cc(-c2cccs2)c(C#N)c(=S)[nH]1,0,0.5442372,3126 -121693,C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2,0,0.38280103,7873 -121700,O=C(NCCN1CCOCC1)C(Sc1ccccc1)c1ccccc1,0,0.16627687,23060 -121703,C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(O)cc1=O,0,0.1577867,23816 -121707,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1C1CC2CCC1C2,0,0.14869848,24662 -121710,Cc1ccc(C)c(C(=O)CN2Cc3ccccc3C2=O)c1,0,0.38067356,7955 -121713,CC(=O)N=c1c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1,1,0.96371424,11 -121715,CC(NCC(O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,0,0.22239171,17982 -121738,CC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2,0,0.5312466,3385 -121739,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1cccc2ccccc12,0,0.31676823,11149 -121740,O=C(Nc1cc(Cl)ccn1)C1(c2ccccc2)CC1(Cl)Cl,0,0.19320132,20651 -121754,CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)C1=O)C2(C)C,0,0.15624863,23969 -121764,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1ccncc1,1,0.1839688,21507 -121776,COc1ccc(CC(=O)N/N=C/c2c(C)n(C)c3ccccc23)cc1OC,1,0.54690576,3071 -121781,COc1ccc(C2c3ccc(O)cc3Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC,0,0.79656285,296 -121814,O=C1SCCC1NC(=O)C(c1ccccc1)c1ccccc1,0,0.15379767,24218 -121818,CC1(N(O)/C=C2\C=CC=CC2=O)CCCCC1=O,0,0.31242114,11395 -121819,Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)c(C)o1,0,0.74481034,593 -121823,C(=N/N1CCN(c2ccccn2)CC1)\c1ccccn1,0,0.34094936,9797 -121838,O=C(/C=C/c1ccco1)NCC1OCCc2ccccc21,0,0.47248605,4857 -121842,O=C(Nc1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,0,0.1508392,24465 -121855,CN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1,0,0.26894015,14319 -121860,Nc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1,0,0.65993136,1332 -121865,C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1,0,0.34339106,9653 -121880,COc1ccc2c(c1)c(C(=O)N/N=C/c1cn(C)c3ccccc13)c(C)n2C,0,0.39892486,7204 -121893,CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C(\C)C1=C(O)c2ccccc2C1=O,0,0.74681324,579 -121894,CC1Oc2ccccc2C=C1/C=N\NC(=O)c1cccnc1,0,0.59389377,2231 -121897,Cc1cc(C)n(C(=O)/C=C/c2cccs2)n1,0,0.50996196,3863 -121915,O=C(Cc1cccc2ccccc12)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.18044281,21810 -121919,Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2CC1CCCO1,0,0.418817,6439 -121920,COc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC,0,0.6831845,1110 -121921,Cc1ccc(C(C)C)c(OCC(=O)NNC2=CC(=O)CC(C)(C)C2)c1,0,0.17407781,22368 -121954,CC(=NCCc1c[nH]c2ccccc12)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,1,0.34245843,9706 -121961,CC(=NCc1ccc2c(c1)OCO2)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.2901268,12764 -121965,O=C(Nc1ccc(Cl)cc1)N1CCSC1=NCc1ccccc1,0,0.2936816,12521 -121975,COCCN1CCn2c(nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc32)C1,0,0.16722341,22980 -121984,CN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1,1,0.42796016,6138 -121985,CCC(C)N1C(=S)SC(C)(C)C1N(O)C(=O)NC1CCCCC1,0,0.21271756,18855 -121993,O=Cc1sc([O-])nc1-[n+]1ccc2ccccc2c1,0,0.60702986,2050 -121995,CCOC(=O)/C(=N\Nc1ccccc1)P(=O)(c1ccccc1)c1ccccc1,0,0.33960396,9858 -122028,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1/C=N/N1CCOCC1,0,0.111935265,27357 -122033,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1,0,0.3149513,11248 -122038,C(=Nc1ccc(N2CCOCC2)cc1)c1c[nH]c2ccccc12,0,0.59269786,2253 -122051,O=C(COc1cccc2cccnc12)N/N=C/c1cccn1-c1ccc(F)cc1,0,0.7425867,610 -122053,CCCOc1ccc(N2C(=O)C/C(=C\c3ccccc3)C2=O)cc1,0,0.56919676,2681 -122089,COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2c1,0,0.34295723,9677 -122114,Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(Cc4ccccc4)CC3)c2c1C#N,0,0.45113173,5481 -122115,Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1,0,0.20301828,19723 -122116,Cn1cccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1,0,0.27331805,14011 -122122,CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21,0,0.18778181,21142 -122123,CCCCn1c(-c2cccs2)nc2oc3ccccc3c(=O)c2c1=O,0,0.40943304,6799 -122131,Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccccc1,0,0.12838279,26243 -122137,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccn1,0,0.7873944,353 -122140,O=P(OC1CCCCC1)(OC1CCCCC1)C(Nc1ccccc1)c1cccnc1,0,0.31629044,11174 -122143,CN(C)CCN=Cc1c(O)n(Cc2ccc3c(c2)OCO3)c(=S)[nH]c1=O,0,0.14712128,24796 -122146,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCc1cccnc1,0,0.035120446,29530 -122153,CC1=NNC(=O)C1CC(=O)N/N=C/c1ccncc1,0,0.24994697,15746 -122157,S=C1N(c2ccccc2)CN(CCN2CCOCC2)CN1c1ccccc1,0,0.2771465,13727 -122165,O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1-c1ccccn1,0,0.80270207,268 -122177,CC1(C)Cc2nc3oc4c(NCCCN5CCOCC5)ncnc4c3cc2CO1,0,0.45264572,5440 -122190,C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.23450102,16973 -122192,O=c1c2ccccc2n(CC(O)CN2CCCCC2)c2ccccc12,1,0.42921105,6092 -122199,CC(C)N(Cc1ccco1)/N=C/c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.47804427,4714 -122200,S=c1[nH]nc(COc2cccc3ccccc23)n1Cc1ccccc1,0,0.43638092,5897 -122201,Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(N)=O)c1Cc1ccccc1,0,0.29712197,12313 -122205,O=C(c1cccc2nc3ccccc3nc12)N1CCOCC1,0,0.47404116,4822 -122209,CN1C(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N(C)C1=O,0,0.44992998,5509 -122211,c1ccc(CCN2CN=C(Nc3nc4ccccc4s3)NC2)cc1,0,0.40294945,7049 -122220,Cc1cc(C)c(C#N)c(SCC(=O)C2CC2)n1,1,0.29243267,12591 -122229,O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc21)c1ccco1,0,0.2924245,12593 -122240,Nc1nc(NCc2ccco2)nc(N2CCOCC2)c1[N+](=O)[O-],0,0.3975601,7266 -122250,O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1C1CC2CCC1C2,0,0.27486995,13889 -122277,Cn1c(=O)c2c([nH]c(OCc3ccc(Cl)cc3Cl)[n+]2Cc2ccc(F)cc2)n(C)c1=O,0,0.3583933,8985 -122281,c1ccc2c(Nc3nc(-c4ccncc4)nc4ccccc34)cccc2c1,1,0.6871451,1066 -122286,OC1(CC#CCN2CCCCC2)c2ccccc2-c2ccccc21,0,0.36583245,8607 -122287,S=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2,0,0.54435706,3125 -122290,Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.20350805,19667 -122306,CCCCC1(C)NC(=S)N2N1C(=S)NC2(C)CCCC,0,0.2585986,15114 -122309,O=C(C(c1ccccc1)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1,0,0.18094364,21763 -122319,NC1=NC(c2cccnc2)n2c(nc3ccccc32)N1,0,0.43529996,5932 -122328,O=C(Cc1ccccc1)NNC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O,0,0.2921479,12613 -122338,CN1CCCC(C(O)(c2ccccc2)c2ccccc2)C1,0,0.36020175,8881 -122341,O=C1NC(=S)CN1c1ccccc1,0,0.26508394,14618 -122348,Cc1cc2c(c(=O)o1)C(CCC1CCCCC1)C(C#N)=C(N)O2,0,0.4303898,6065 -122350,O=C(Nc1ncccn1)C12CC3CC(CC(C3)C1)C2,0,0.23694244,16758 -122355,O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1,0,0.85339594,129 -122361,Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1,0,0.4548894,5372 -122368,O=c1[nH]c(=O)n(C2CCCCCC2)c(O)c1C=NCc1cccnc1,0,0.08041907,28810 -122375,O=C(CN1CCOCC1)NNc1c2ccccc2nc2ccccc12,0,0.4221545,6336 -122383,CN1CCN(CCc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1,0,0.39480054,7367 -122390,O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/N1CCOCC1,0,0.17164814,22587 -122395,O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C2CCCCC2)s1,0,0.11975645,26838 -122398,O=P(Oc1ccccc1)(Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,0,0.22339982,17899 -122401,COc1ccc(C2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC,1,0.7978992,289 -122409,S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1,0,0.26204392,14853 -122410,O=C1CCC(=O)N1c1ccc(-c2nc3sc4c(c3c(=O)o2)CCC4)cc1,0,0.27880055,13594 -122419,Cc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2oc3ccccc3c2n1,0,0.5991637,2153 -122422,Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1,0,0.8090156,252 -122423,COc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1OC,0,0.43378252,5981 -122424,CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F,0,0.36800054,8506 -122427,O=C(NN1CCOCC1)NC12CC3CC(CC(C3)C1)C2,0,0.2858827,13096 -122428,CN1CCN(/N=C/c2c[nH]c3ccccc23)CC1,0,0.19964883,20039 -122445,COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21,1,0.95260096,17 -122458,N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccco3)=NN12,0,0.39234456,7464 -122467,N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1C1CCCCC1,0,0.41376016,6636 -122468,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cccs1)CC2,1,0.5712543,2650 -122473,CC1(C)Cc2nc3scc(NC(=O)c4ccccc4)c3cc2CO1,0,0.5542693,2949 -122487,O=C(N/N=C/c1cccc2cccnc12)[C@H]1C[C@@H]1c1ccccc1,0,0.7794321,386 -122494,O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1,0,0.43211398,6021 -122495,COc1ccc(CCNC(=O)C(=O)NN=C2CCCCCCC2)cc1OC,0,0.11374063,27249 -122496,COc1cc(C(=O)NCCNC(=O)C2CCCNC2=O)cc(OC)c1OC,0,0.11632532,27064 -122515,O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1ccccc1,0,0.4545999,5385 -122518,O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1cccnc1,0,0.6115544,1974 -122527,N#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1,0,0.26740393,14448 -122542,Cc1c(Nc2c3ccccc3nc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.7266663,719 -122546,O=C(NNc1c2ccccc2nc2ccccc12)C12CC3CC(CC(C3)C1)C2,0,0.58919084,2323 -122561,C(=N/NCc1ccccc1)\c1ccc2nccnc2c1,0,0.44760498,5576 -122601,COC(=O)/C=C1\NCCNC1=O,0,0.16673706,23021 -122604,CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1,0,0.38616017,7728 -122639,O=S1(=O)C=CC(c2ccccc2)C1,0,0.34108862,9784 -122664,O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1,0,0.11364742,27253 -122678,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C,0,0.53844553,3253 -122687,COC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)CC1,0,0.83571035,171 -122712,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,0,0.2183263,18360 -122725,O=C1NC(=O)/C(=C/c2ccccn2)S1,0,0.30449906,11865 -122728,CN(C)S(=O)(=O)c1cccc(-c2csc(=Nc3ccccc3)n2CCCN2CCOCC2)c1,0,0.34207562,9730 -122729,O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccco3)n2)c1)N1CCOCC1,0,0.4943991,4252 -122746,CC1(C)Cc2c(sc3nc(C4CCCCC4)n(N)c(=O)c23)CO1,0,0.30890685,11594 -122751,CC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1,0,0.14241117,25190 -122755,Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1,0,0.46769705,4999 -122767,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1,0,0.36839858,8488 -122781,COc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1,0,0.49216524,4325 -122787,CC1=CC2=NC(=O)/C(=C/c3cccn3Cc3ccccc3)C(=N)N2O1,0,0.4192839,6429 -122793,CC1(C)Cc2nc(-c3ccccc3)nc(NNC(=O)c3ccco3)c2CO1,0,0.36834157,8493 -122803,CC1=CC2=NC(=O)/C(=C/c3cccs3)C(=N)N2O1,0,0.43807834,5843 -122804,COc1cc(CN=Cc2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)cc(OC)c1,0,0.2787025,13605 -122812,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)Cc2cccc3ccccc23)cc1OC,0,0.18037294,21820 -122816,COc1c(N2CCN(C(=S)NC3CC4CCC3C4)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0,0.071608566,29059 -122820,Cc1ccccc1/C=C/C12NC(=O)CN1c1ccccc1C2(C)C,0,0.7140551,816 -122840,O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccncc1,0,0.520689,3630 -122843,Cn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1Br,0,0.5028756,4030 -122846,CCC(CC)C1=NN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1,0,0.40544912,6947 -122850,CC1(C)Cc2c(sc3nc(C4CC4)n(N)c(=O)c23)CO1,0,0.30890685,11595 -122864,CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C,0,0.48605245,4497 -122871,C/C(=N\OCC(=O)Nn1c(C)nc2ccccc2c1=O)c1cccs1,0,0.26273707,14796 -122872,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1,0,0.15378879,24219 -122881,CCn1nc(NC(=O)c2ccccc2)c2cc3cccc(C)c3nc21,1,0.9024486,54 -122886,COc1ccccc1N1C(=S)N=C(Nc2c(C)cccc2C)C12CCCC2,0,0.49783635,4154 -122888,Cn1cccc1/C=C1\SC(=S)N(Nc2ccccc2)C1=O,0,0.5454933,3096 -122891,[N-]=C=C1C(=S)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(Cl)cc1,0,0.41192797,6710 -122908,COc1ccc(C2=NOC(CNC(=S)N3CCOCC3)C2)cc1,0,0.29257426,12585 -122914,CC(=O)N1N=C(c2ccc3ccccc3c2)OC12CCCC2,0,0.4231317,6298 -122921,COC(=O)C1(NC(=O)NC2CCCCC2)CCCCC1,0,0.31301138,11360 -122922,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N1CCOCC1,0,0.30967897,11563 -122925,COc1cc2c(cc1OC)C(Nn1cnnc1)=NC1(CCCC1)C2,0,0.22723676,17583 -122926,COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc43)nc(=O)n1CC2,0,0.4962425,4194 -122956,Nc1nc(NCc2ccco2)nc(N2CCCC2)c1[N+](=O)[O-],0,0.42870793,6116 -122963,O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1,0,0.481589,4614 -122970,O=C(CC(Cc1ccccc1)c1ccco1)NCc1ccco1,0,0.22623903,17660 -122973,Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)no1,0,0.041670837,29502 -122974,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)nnnc4c23)CS1,0,0.30504906,11837 -122981,S=C1NCN(Cc2cccnc2)CN1,0,0.17009999,22724 -122988,CC1(C)CC(NC(=O)N2c3ccccc3Sc3ccccc32)CC(C)(C)N1,0,0.2474186,15939 -123000,S=C1NCN(Cc2ccco2)CN1Cc1ccco1,0,0.20128024,19894 -123006,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)C1CCCCC1,0,0.20240024,19780 -123008,CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(C)cc(C)n1,0,0.54549575,3095 -123011,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2nccnc12,0,0.21778817,18399 -123018,CCn1c(O)c(C=NC2CCCC(C)C2C)sc1=S,0,0.14718282,24791 -123021,O=C1CC(c2ccccc2)CC(O)=C1C=NCCN1CCN(Cc2ccccc2)CC1,0,0.32344356,10751 -123040,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)NC1CCCCC1,0,0.3172926,11121 -123048,CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3,0,0.2203561,18169 -123053,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccccc1,0,0.33194625,10272 -123060,Cc1cc(=O)oc2cc(OCCSCCN3CCCC3)ccc12,0,0.23037794,17307 -123064,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1ccc2ncccc2c1,0,0.20149514,19877 -123077,Nc1nc(NCCCN2CCOCC2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.36848992,8484 -123079,O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccn1,0,0.40257886,7066 -123093,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1ccc2nccnc2c1,0,0.13985734,25402 -123097,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCCN1CCOCC1,0,0.0531298,29412 -123101,NNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.22658686,17634 -123110,COc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CC3)n2)cc1OC,0,0.4468986,5597 -123117,CCCCCCCCCCCC(=O)N1CC(=O)NC(=O)C1,0,0.16887566,22821 -123119,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,0,0.43048772,6062 -123120,N#C/C(=C\c1ccncc1)c1nc2ccccc2o1,0,0.62475336,1771 -123122,OC(C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1,0,0.2866542,13043 -123136,S=C1NCN(Cc2ccco2)CN1CCc1ccccc1,0,0.2545015,15421 -123140,Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1,0,0.34171888,9751 -123147,CC(C)c1nc2sc3c(=S)nc[nH]c3c2c2c1CCC2,0,0.4605469,5210 -123166,COc1ccc(CCn2c(NN=C3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.46313936,5120 -123171,O=C(Cc1ccc(Cl)cc1)Nc1ccc(CN2CCCCC2)cc1,0,0.34001642,9843 -123193,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2cccnc12,0,0.3593301,8939 -123207,O=S([O-])(=Nc1nc2ccccc2nc1-[n+]1ccc(CCCc2ccccc2)cc1)c1cccs1,0,0.7913514,329 -123216,S=C(NCc1ccco1)N/N=C/c1ccncc1,0,0.53011,3413 -123219,Cn1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c2ccccc21,0,0.527688,3467 -123230,CC1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1,0,0.47464618,4812 -123231,CCC(CC)C(=O)NN(C(=O)c1ccncc1)C1CC(=O)N(c2ccccc2)C1=O,0,0.15203029,24368 -123232,COc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1,0,0.62157315,1823 -123244,Oc1ccc2ccccc2c1C=NCc1ccccc1,0,0.31282976,11376 -123251,S=C1NCN(Cc2ccco2)CN1c1cccc2ccccc12,0,0.46309578,5124 -123255,O=C(c1ccccc1)C1NC1c1ccccc1,0,0.35804623,8996 -123260,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccn1,0,0.44823697,5558 -123262,Cc1nn2c(N3CCCC3)c3c(nc2c1-c1ccccc1)CCC3,1,0.59491014,2218 -123268,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1,0,0.19915637,20086 -123271,CC(C)(/C=N/O)N(O)C=C1C=CC(=O)C=C1,0,0.61220974,1966 -123276,Nc1c(C(=O)N2CCOCC2)sc2nc(N3CCOCC3)c3c(c12)CCCC3,0,0.45851025,5266 -123282,Cc1cc(=O)oc2cc(OCCSCCN3CCCCC3)ccc12,0,0.21454388,18683 -123288,CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCC5CCCO5)nnnc4c23)CS1,0,0.35710508,9042 -123289,Fc1ccc2[nH]c3c(c2c1)CN(C(=S)NCc1ccccc1)CC3,0,0.45953402,5241 -123291,COc1ccc(NC(=O)C2CCOC(C)(C)C2)cc1,0,0.22366744,17873 -123313,CN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3,0,0.37916368,8019 -123315,Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3cccs3)nc21,0,0.24618621,16033 -123318,O=C(Nc1ccccc1)C(=O)Nc1cccnc1,0,0.22004162,18195 -123324,CC(/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O)=C\c1ccccc1,0,0.5504682,3009 -123331,O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CCC(CC(C3)C1)C2,0,0.8713831,93 -123335,OC(C#CCCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.34240016,9708 -123337,OC(C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1,0,0.31574178,11206 -123347,COc1ccc(Cn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.26583663,14569 -123354,O=C1N=C(N2CCOCC2)S/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2,0,0.5095488,3878 -123391,COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.46313936,5121 -123396,S=C1NCN(CCc2ccccc2)CN1Cc1ccccc1,0,0.32329,10767 -123397,OC(C#CCN1CCCC1)(c1ccccc1)c1cccnc1,0,0.2866542,13044 -123400,CC(C)NC(=O)N(O)C1N(C(C)C)C(=O)N(Cc2ccc3c(c2)OCO3)C1(C)C,0,0.059494462,29321 -123412,OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21,0,0.31831157,11063 -123420,O=C(CCn1cnc2ccccc21)N=Nc1c(O)[nH]c2ccccc12,0,0.3642954,8684 -123423,Cc1nn2c(NCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3,0,0.44676206,5601 -123427,CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,0,0.47710583,4738 -123432,O=C1OCC/C1=C\c1ccc2c(c1)OCO2,0,0.4758444,4771 -123434,CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1,1,0.7623912,478 -123436,Cc1ccc(S(=O)(=O)Oc2cc(N)c3c(n2)CCC3)cc1,0,0.5400536,3211 -123437,CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1,0,0.42013505,6402 -123441,CN1C2CCC1C(COC(=O)c1ccccc1)C(O)C2,0,0.20763004,19307 -123445,CC(CCC(=O)O)C1CC[C@@]2(C)C3C(=O)CC4C(C)(C)C(O)CC[C@]4(C)C3C(=O)C[C@]12C,0,0.09949196,28030 -123447,O=C(Oc1ccccc1)c1cccc2cccc(C(=O)Oc3ccccc3)c12,0,0.53567636,3301 -123465,Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1,1,0.5849551,2380 -123466,CC12CCC(C(=Nc3ccc(N=C4C(=O)C5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C,0,0.36340046,8751 -123467,CN(C)c1ccc(/C=C2/C=C(c3ccc4c(c3)CCCC4)OC2=O)cc1,0,0.79083496,332 -123469,O=P(O)(O)c1cc(-c2ccccc2)oc1-c1ccccc1,0,0.41847518,6454 -123478,CN1CCC2(O)OCCCC2C1,0,0.37049076,8382 -123494,O=C1CCC(=O)N1CC1CC2CCC1C2,0,0.13867247,25499 -123514,O=P(Oc1ccccc1)(Oc1ccccc1)c1ccccc1,0,0.41657123,6541 -123516,Cn1c(=O)c2c(nc(OCCc3ccccc3)n2C)n(C)c1=O,0,0.17964381,21891 -123517,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,0,0.3636543,8729 -123527,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,0,0.17366977,22408 -123529,Nc1ncnc2c1cnn2C1CCCCC1,0,0.30946088,11568 -123534,C1CCc2nc3c(nc2C1)CCCC3,0,0.37276843,8285 -123538,Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c3c2CCC3)cc1,0,0.41322112,6655 -123543,CC(O)(c1ccccc1)C(c1ccccc1)C1CCCCN1,0,0.36981586,8412 -123545,O=C1NC(=O)C(Cc2ccccc2)(c2cccnc2)N1,0,0.21706347,18463 -123554,c1ccc(-c2ccc(C3CCCN3)cc2)cc1,0,0.2627661,14790 -123555,O=C(CCN1CCCC1)c1cccs1,0,0.12776445,26278 -123557,CC(C)(C)C1=NN=C2c3ccccc3C(=O)C21,0,0.4824385,4585 -123558,COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3,0,0.44558945,5636 -123566,Cn1ncc2c(Sc3ccc(Cl)cc3)ncnc21,0,0.51425374,3770 -123567,C(=C/c1ccncc1)\c1ccncc1,0,0.59367436,2234 -123573,CC(=O)Nc1cccc([As](=O)(c2cccc(NC(C)=O)c2)c2cccc(NC(C)=O)c2)c1,0,0.27707574,13741 -123581,c1ccc2cc(OCCOCCOc3ccc4ccccc4c3)ccc2c1,0,0.38804868,7659 -123596,O=S(=O)(Oc1ccc(Cl)cc1)c1cccc2cccnc12,0,0.61314976,1952 -123599,CN1C(=CC=C2C=C(I)C(=O)C(I)=C2)C(C)(C)c2ccccc21,0,0.72940314,696 -123602,COc1ccc(C(=O)OC2CC[C@@]3(C)C4CCC5[C@]6(O)CC(O)[C@@]7(O)C(CN8CC(C)CCC8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,0,0.19393606,20573 -123607,Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12,0,0.44945478,5523 -123612,CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCc1ccoc1,0,0.247318,15946 -123613,c1ccc2sc(-c3ccncc3)nc2c1,0,0.40547174,6946 -123614,CN1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1,1,0.2622175,14840 -123616,CN(c1ccccn1)c1ncnc2[nH]ncc12,0,0.2772677,13720 -123628,C[C@H]1CC[C@H]2NCCN[C@H]2C1,0,0.3781276,8060 -123637,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC2CCCCC21,0,0.2380198,16669 -123638,O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1,0,0.32212043,10829 -123660,c1ccc2sc(SCSc3nc4ccccc4s3)nc2c1,0,0.47740644,4732 -123661,c1cnc2c(c1)ccc1ncccc12,0,0.4404858,5789 -123662,c1cnc2ccc3ncccc3c2c1,0,0.44227645,5734 -123678,C[C@]12CC(O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CCC2c1csc(-c2ccccc2)n1,0,0.41480982,6591 -123684,CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2s1,0,0.22500762,17759 -123688,O=C1/C(=C\c2ccccc2)C2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,0.67287225,1205 -123690,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nnnn2CCO)c([N+](=O)[O-])c1,0,0.3415907,9760 -123697,CCN1CCCCC(=N/O)/C(=N/O)CCCC1,0,0.27160776,14120 -123701,CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21,0,0.38555878,7750 -123702,O=C1CN2CCC1C/C2=C\c1ccnc2c(Cl)cccc12,0,0.51311237,3794 -123706,Cc1[nH]c(=S)[nH]c(=O)c1CCC1OCCO1,0,0.2799429,13529 -123707,c1ccc2c(c1)Oc1cccc3cccc-2c13,0,0.6426425,1528 -123715,O=C(CC1C=Cc2ccccc2N1C(=O)c1ccccc1)c1ccccc1,0,0.35105,9323 -123716,Cc1ncc(CN=Cc2ccc(Cl)cc2)c(N)n1,0,0.30231807,12012 -123720,O=C1CCC(c2ccccc2)(c2ccccc2)CC1,0,0.3266857,10561 -123730,c1ccc(-c2nnc(-c3ccccn3)s2)nc1,0,0.38420087,7813 -123731,Cn1c(=S)c2[nH]c(SCCN3CCCC3)nc2n(C)c1=O,0,0.09650507,28180 -123733,Cc1cc(OC2CCCCC2)nc(NCc2ccccc2)n1,0,0.2677763,14412 -123736,c1cc(-c2nsc(-c3ccncc3)n2)ccn1,0,0.23299864,17084 -123737,O=C1C(Cl)=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc21,1,0.874307,81 -123747,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,0,0.6298565,1706 -123748,Cc1nc(-c2ccccc2)c(Cc2ccccc2O)c(=O)[nH]1,0,0.6898381,1033 -123751,CCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1,0,0.18427812,21472 -123752,O=C1OCCC/C1=C\c1ccc2c(c1)OCO2,0,0.49962336,4112 -123753,S=c1[nH]c2ccccc2c2ccccc12,0,0.5806462,2470 -123754,NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1,1,0.66116,1319 -123757,CC(=O)[C@@]1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)C3C(O)C[C@@]21C,1,0.36658928,8573 -123760,CN1C2c3ccccc3C3C4c5ccccc5C(C31)C(C2[N+](=O)[O-])N4C,0,0.26519075,14610 -123763,S=c1[nH]c2cc3ccccc3cc2[nH]1,0,0.5291532,3437 -123768,O=C(/C=C/C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1,0,0.57333994,2600 -123774,S=c1[nH]c2cc(-c3ccccc3)ccc2o1,0,0.4389787,5834 -123782,Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1,1,0.9392731,29 -123790,O=C(C(=O)c1cccnc1)c1cccnc1,0,0.20010303,19998 -123793,O=C1CCCC1C(=O)Nc1ccc2ccccc2c1,0,0.3306259,10329 -123804,C1CC2NCCC3NCCC(N1)N32,0,0.3509431,9328 -123807,O=C(Nc1ccccc1Cl)Oc1ccc(-c2ccccc2)cc1,0,0.49673903,4178 -123817,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,0,0.69606584,968 -123822,O=C(/C=C/c1ccccc1)NC(=S)Nc1ncccn1,0,0.4220555,6341 -123835,O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21,0,0.86041826,115 -123839,c1cc(-n2nnc3cnccc32)ccn1,0,0.25785783,15179 -123847,Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1,1,0.59587914,2203 -123848,O=C(O)CN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21,0,0.3220602,10830 -123850,C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(c3cc(C(F)(F)F)n[nH]3)CCC12,0,0.11751364,26982 -123852,O=C(Nc1ccccc1F)Oc1cccc(OC(=O)Nc2ccccc2F)c1,0,0.41609737,6556 -123853,COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)c3c(c4ccccc4oc3=O)O2)cc1OC,1,0.76134145,484 -123858,CSc1cccc(NC(=O)OC2CCCCCCCCCCC2)c1,0,0.2817662,13404 -123862,O=[N+]([O-])c1ccc2c(c1)S(=O)c1ccccc1-2,0,0.6095507,2007 -123864,Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1,0,0.3092069,11581 -123871,Cc1cc2c3ccccc3ncn2n1,0,0.3917554,7482 -123872,CC(C)(C)n1cc(C(=O)c2ccccc2)cc1-c1ccccc1,0,0.35260847,9255 -123873,N#CC1CC(c2ccccc2)Nc2cc(Cl)ccc2N1,1,0.36971647,8418 -123875,Cc1cc(NC(=O)Nc2cccc3ccccc23)no1,0,0.20337462,19681 -123877,COc1ccccc1NC(=O)OCC#CCOC(=O)Nc1ccccc1OC,0,0.26995996,14245 -123881,Cn1nc(NC(=O)C(F)(F)F)c2ncc(-c3ccc(Cl)cc3)nc21,0,0.6079951,2035 -123887,O=C(OCC(O)COC(=O)c1cccnc1)c1cccnc1,0,0.17140898,22611 -123900,Cc1ccc(C)c(-n2c(-c3ccc(Br)cc3)csc2=NC(=O)c2ccccc2F)c1,0,0.7574022,515 -123909,O=[N+]([O-])c1ccc(OP2(=O)COCCO2)cc1,0,0.316389,11164 -123911,C1CCCC(NC2=NCCO2)CCC1,0,0.2741695,13937 -123914,CN=C1C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C,0,0.5414421,3188 -123919,COc1cc2oc3cc(C)oc(=O)c3c2cc1OC,0,0.58388424,2402 -123920,CC(=O)Oc1ccc(OC(C)=O)c2c1CC(C)=C(C)C2,0,0.57806903,2509 -123923,O=C1CCC(=O)N1CC(O)COc1ccccc1,0,0.13707711,25605 -123925,O=S(=O)(F)c1ccc2nc(-c3cccc(Sc4ccccc4)c3)cc(Cl)c2c1,0,0.7131128,826 -123929,Clc1nc(Oc2ccccc2)nc(-c2cn(-c3ccccc3)c3ccccc23)n1,0,0.746539,581 -123932,COc1cc(NC2CCCCC2O)c2nc(-c3ccc(Cl)cc3)ccc2c1,1,0.8574352,120 -123933,Cc1nonc1-c1ccc2c(c1)OCO2,0,0.2908726,12716 -123934,[O-]/[N+](=C\C=C\c1ccccc1)c1ccccc1,0,0.51143384,3830 -123936,Cn1c(C(=O)c2ccncc2)cc2ccccc21,0,0.41685274,6526 -123940,O=C(c1cccnc1)C1Cc2ccccc2C1=O,0,0.34157395,9761 -123941,Clc1ccc(/C=C/c2nc(Cl)c(-c3ccc(Cl)cc3)c(Cl)n2)cc1,0,0.80202216,270 -123943,c1ccc2c(c1)Nc1ccncc1S2,0,0.32827434,10469 -123944,O=C(O)C1CCC(=O)N1C(=O)OCc1ccccc1,0,0.12454219,26518 -123945,Nc1ccc(SCc2nc3cccc4c3n2CCC4)cc1,0,0.24482512,16134 -123946,O=C(Nc1cccc2c1N(C(=O)c1ccco1)CCC2)c1ccco1,0,0.306622,11741 -123948,Clc1nc2nc3n(c2nc1Cl)CCC3,0,0.37696475,8103 -123955,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1,0,0.24758121,15928 -123958,CC(=O)Oc1c(C)c(OC(C)=O)c2c(c1C(C)=O)OC1CC(=O)C(C(C)=O)=C(O)C21C,0,0.28431618,13213 -123960,Nc1ncncc1-c1ccc2ccccc2c1,0,0.3110525,11476 -123961,CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n21,0,0.4860214,4498 -123969,CC1=C(C(N)=O)S(=O)(=O)c2ccccc21,0,0.30179006,12047 -123972,Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12,0,0.7643252,468 -123974,Cc1cc(=O)c2cc(C(=O)c3ccccc3)ccc2[nH]1,0,0.5883642,2335 -123987,O=C(Nc1ccsn1)c1ccc(Cl)cc1Cl,0,0.3683842,8491 -123990,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCNC5C2)CCN1C,0,0.65168107,1420 -123994,c1cc(C2N3CCCN2CC3)ccn1,0,0.1855581,21351 -124003,COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C,0,0.18381923,21522 -124008,O=C(Oc1ccc(NC(=O)c2cc3c(cc2Br)OCO3)cc1)c1ccccc1,0,0.51801735,3688 -124009,O=S1(=O)CCN(Cc2ccccn2)CC1,0,0.14309911,25126 -124010,Cc1cc(N2CCN(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,0,0.23424983,16991 -124012,CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21,0,0.6393101,1572 -124017,CC(=O)Nc1nc(C)c(CCC2OCCO2)c(=O)[nH]1,0,0.19934608,20060 -124018,O=C1NCN(CCO)CN1,0,0.23879337,16601 -124019,Cc1cc(C)c2c(SC(C)C)nc(N)nc2n1,0,0.46782753,4997 -124022,Cn1c([N+](=O)[O-])cnc1N1CCN(c2nncs2)C1=O,0,0.1984093,20159 -124025,CN1CCC(c2c[nH]c3ccccc23)C1,0,0.25820133,15151 -124036,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N,0,0.7710919,430 -124042,c1ccc2c(c1)[nH]c1c3ccccc3sc21,0,0.6374012,1598 -124048,CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC(=O)[C@@]2(C)C3CC3CC(C)=CC(=O)C32)C1,0,0.2386744,16613 -124058,O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3,1,0.77177703,426 -124059,CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O,0,0.5591072,2843 -124062,COc1ccc(N/C=C2\C(=O)CCc3c2oc2cc(Cl)c(O)c(Cl)c32)cc1,0,0.810925,246 -124063,O=C1c2ccccc2C(=O)c2c1cccc2-n1nnc2ccccc21,0,0.7670022,451 -124071,N#CC12CNCC1CN=N2,0,0.4524913,5447 -124073,c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1,0,0.72727543,715 -124076,Cc1nnc2nc(-c3ccccc3)nc(-c3ccccc3)n12,0,0.2836211,13272 -124078,CCOC1CCc2c(C)nc(N)nc2S1,0,0.281019,13453 -124082,O=[As](O)(c1cccs1)c1cccs1,0,0.2852184,13145 -124083,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccncc1,0,0.42984968,6081 -124085,[NH-]c1ncnc2c1N=C[N+]2=CC=CCO,0,0.29132056,12679 -124089,CC1(C)CC(Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1,0,0.41404107,6622 -124094,O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O,0,0.7884244,348 -124097,S=C1NC2(CCCCC2)NC12CCCCC2,0,0.33019987,10349 -124098,Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1,0,0.8717726,91 -124100,Cc1ccc(N=Nc2c(O)ccc3n[nH]nc23)cc1,0,0.5225931,3580 -124104,O=c1cc(-c2ccccc2)nc2cc(-c3ccco3)[nH]n12,0,0.5772328,2528 -124106,O=C(NC1(N2CCOCC2)CC1)c1ccc(Cl)cc1,0,0.22978172,17364 -124113,Brc1ccc(N=Nc2ccc3ccccc3n2)cc1,0,0.6188054,1869 -124114,CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1,0,0.58679026,2352 -124119,O=C1CCC(NC(=O)c2ccccc2)C(=O)N1,0,0.21635416,18519 -124120,CN1CN(C)C(c2ccncc2)=C1c1ccncc1,0,0.34321707,9661 -124140,CCCCOc1ccc(N=Nc2ccc(N)nc2N)cn1,0,0.40543577,6950 -124143,Nc1o[nH]c(=O)c1Cc1ccccc1,0,0.23536949,16892 -124145,Cc1nccnc1Sc1ccccc1,0,0.29990217,12166 -124174,Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1,0,0.54212576,3167 -124186,O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1O)[nH]c1ccccc12,0,0.7131932,825 -124189,CN1CCN(C2=NCCO2)CC1,0,0.26797685,14398 -124191,O=[N+]([O-])c1cccc(-c2nc3ccccc3s/c2=N/O)c1,0,0.63067687,1694 -124196,O=[N+]([O-])c1c(N2CCN(CCO)CC2)nc2ccccn12,0,0.3289162,10427 -124197,c1cncc(C2CCCCN2)c1,0,0.18107077,21754 -124199,CCCc1nc(NC(=O)c2ccccc2)nc(NC(=O)c2ccccc2)n1,0,0.33604032,10053 -124200,CC1(C)CC(N2CCN(CCO)CC2)=CC(=S)N1,0,0.23478834,16949 -124205,Cc1cc(C)n(C(N)=NC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.28967625,12797 -124210,N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1,0,0.7902668,336 -124211,Cn1cnc([N+](=O)[O-])c1Sc1ncn[nH]1,0,0.2791208,13574 -124212,COc1cc(C(=O)NC(=S)Nc2csc(-c3ccc(F)cc3)n2)cc(OC)c1OC,0,0.46992207,4935 -124216,Oc1c(Cl)cc(Cl)cc1C=Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1,0,0.7104864,849 -124232,O=C1N=NC2=C1c1c3ccccc3c(O)n1CC2,0,0.26113442,14931 -124235,Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C,0,0.41163558,6720 -124236,Cn1cnc([N+](=O)[O-])c1Sc1n[nH]c(N)n1,0,0.3129783,11361 -124238,Oc1[nH]c(N=C2N=c3ccccc3=N2)c2ccccc12,1,0.72057253,768 -124241,N#Cc1cnn2ccn(C3OC(CO)C(O)C3O)c12,0,0.20503502,19541 -124242,Cc1cccc(NC2=C(C#N)C(=O)NC3(CCCC3)S2)c1,0,0.28898343,12864 -124243,S=C1N(c2ccccc2)CN(C2CCCCC2)CN1c1ccccc1,0,0.3290994,10414 -124246,COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1,0,0.30526492,11824 -124250,CCOC(=O)Cc1csc2nc(-c3ccccc3)nn12,0,0.15590528,24006 -124251,O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12,0,0.7278619,710 -124255,Nc1ccccc1Sc1cc(Cl)nnc1Cl,0,0.38512155,7770 -124256,Clc1cc2c(nn1)Nc1ccccc1S2,0,0.36401275,8702 -124258,Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12,0,0.724774,734 -124262,Oc1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc(Cl)cc2)cs1,0,0.7367489,651 -124263,Cc1nn(C(=O)c2c(-c3ccccc3)noc2C)c(C)c1N=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.49613073,4201 -124264,Nc1nc(N)c2c(ccc3nccc32)[nH]1,0,0.5078427,3913 -124269,Cc1ccc(Nc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)c1,0,0.33192074,10274 -124270,Clc1ccc(-c2nc(-c3cc4cc(Cl)ccc4o3)cs2)cc1,0,0.7014402,921 -124279,CC(=O)OCc1cc(-c2nc3ccccc3[nH]c2=O)nn1-c1ccc(Cl)cc1,0,0.44000337,5802 -124280,CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1,0,0.8934061,63 -124283,C=CCNc1ncnc2sc(SC)nc12,0,0.32286707,10785 -124284,CCN1CC2C3CCC(C)(O3)C2C1,0,0.2829619,13324 -124285,c1cc(CCN2CCCC2)ccn1,0,0.16222523,23406 -124289,COc1cc(NC(=O)SC2=NCCS2)cc(OC)c1,0,0.33561358,10070 -124292,CN1CCc2ccccc2C1Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl,0,0.42282143,6309 -124296,O=C(Nc1cccc2ccccc12)c1cc2c(cc1Br)OCO2,0,0.6423094,1535 -124297,O=c1[nH]c2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1cccc(Cl)c1,0,0.4111733,6738 -124317,Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1,0,0.36495858,8650 -124323,C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1cccnc1,0,0.27783802,13668 -124330,CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1cccnc1,0,0.44773173,5574 -124332,O=C1/C(=C/c2cccnc2)SC(=S)N1Nc1ccccc1,0,0.4596817,5234 -124335,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(-c2ccccc2)c1=S,0,0.47295147,4846 -124341,CC(=NCC1CCCO1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.10548616,27722 -124354,Cc1cc(Cl)c2cc3ccccc3cc2n1,0,0.68662244,1074 -124375,CC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C,0,0.32671088,10557 -124381,Cc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(N=O)CC1,0,0.20084006,19925 -124389,O=C(/C=C/c1ccco1)Nc1ccc(CN2CCOCC2)cc1,0,0.55779517,2879 -124392,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O,0,0.15256408,24320 -124396,O=C(NCCCCCc1nc2ccccc2[nH]1)c1ccccc1Cl,0,0.39144933,7499 -124399,C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccncc1,0,0.26496357,14627 -124406,CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1,0,0.19754869,20228 -124407,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccco1,0,0.32332525,10764 -124429,O=C(N=NC(=O)c1ccc2c(O)n(CC3CCCO3)c(O)c2c1)c1cccnc1,0,0.3176146,11108 -124431,COC(=O)c1ccc(NC(=S)NN2CCCCC2c2cccnc2)cc1,0,0.29393902,12507 -124436,CCn1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2Br)c(=O)c2ccc(C)nc21,0,0.5949657,2215 -124444,O=C(CN1CCCCC1)n1c2ccccc2c2ccccc21,0,0.31877634,11041 -124447,CC12CCC(C(=O)Nc3ccncc3)(CC1O)C2(C)C,0,0.22280939,17943 -124465,NC(=S)N/N=C1\CC(c2ccc3c(c2)OCCO3)Oc2ccc(F)cc21,0,0.6673255,1260 -124479,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2cccnc2)n(C)c1=O,0,0.18738519,21183 -124480,N/C(=N\c1nc2ccccc2o1)NC(=O)/C=C/c1ccccc1,0,0.4848925,4517 -124485,Cc1ccc2oc(/N=C(\N)NC(=O)C3CC3)nc2c1,1,0.26375285,14712 -124491,Cc1ccnc(-n2c(C)cc(/C=N/NC(=O)COc3cccc4cccnc34)c2C)c1,0,0.73696077,648 -124496,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCCC1)OCO3,0,0.30040926,12122 -124498,Brc1ccc2[nH]c3c(NCc4ccccn4)ncnc3c2c1,0,0.59200644,2268 -124500,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NCCN1CCNCC1,0,0.114971824,27157 -124502,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1C=NCCN1CCOCC1,0,0.0567014,29364 -124503,CCOC(=O)c1c(-n2cnnn2)sc2c1CCCC2,0,0.22658344,17636 -124505,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccco1,0,0.24462348,16147 -124511,Nc1nc2c(s1)CCCCCCCCCC2,0,0.21411422,18726 -124512,COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(=O)c1ccccc1)n2C,1,0.6345575,1638 -124527,O=C(N/N=C/c1ccco1)c1ccc(OCc2ccccc2)cc1,0,0.45486403,5373 -124531,Cc1ccc2c(C(=O)CNc3nncs3)c(C)[nH]c2c1,0,0.490569,4378 -124539,CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1NCc1ccccc1,0,0.6319266,1679 -124554,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CN1CCOCC1,0,0.52833515,3455 -124560,COc1ccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1,0,0.31246945,11393 -124568,O=c1[nH]c(=S)c2ncn(-c3ccccc3)c2[nH]1,0,0.47076222,4913 -124569,C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccncc1,0,0.24961881,15777 -124571,C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccco1,0,0.10723755,27625 -124585,O=C1C(=Nc2cccc(Cl)c2)CC(c2ccc(Cl)cc2)N1c1cccc(Cl)c1,0,0.6835352,1106 -124591,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,0,0.35927,8944 -124600,O=C(c1ccc(F)cc1)N1CCC(c2ccccc2)C1,0,0.25687885,15256 -124601,O=C(N/N=C/c1ccc2nccnc2c1)c1ccncc1,0,0.46014407,5221 -124602,CN(c1cccnc1)c1ncnc2[nH]ncc12,0,0.2879885,12933 -124607,O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc2ccccc2c1,0,0.5985926,2166 -124608,Nc1nc(N)nc(-c2ccccc2-c2nc(N)nc(N)n2)n1,0,0.7239842,738 -124612,O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1ccccc1,1,0.72316915,742 -124613,O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccncc1,0,0.5097867,3869 -124617,O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35,0,0.20172562,19854 -124621,Cn1c(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)sc1=S,0,0.5416053,3185 -124648,Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccncc2)n(C)c1=O,0,0.09870954,28069 -124654,O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1,0,0.67426014,1192 -124657,CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCCC3,0,0.7092677,856 -124669,O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccco1,0,0.5922566,2260 -124671,CN(C)c1ccc(P(=O)(OC2CCCCC2)C(Nc2ccccc2)c2cccnc2)cc1,0,0.35561046,9111 -124672,O=C(/C=C/c1ccco1)NCC(=O)NCCc1nc2ccccc2[nH]1,0,0.30862454,11616 -124679,COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC,1,0.42441085,6249 -124683,COc1ccc(C2=NOC(CNC(=O)c3ccccc3Br)C2)c(OC)c1,0,0.464306,5084 -124684,O=C(c1cc([N+](=O)[O-])[nH]n1)N1CCSCC1,0,0.28734356,12985 -124686,Nc1nc[nH]c(=O)c1N=Cc1ccccc1,0,0.6016177,2118 -124690,O=C(O)c1cccc2c1C(=O)c1cccc3snc-2c13,0,0.60510606,2071 -124693,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCOCC1,0,0.41155645,6725 -124695,CC1(C)OC2C(CO)OC(n3cnc4c(=S)nc[nH]c43)C2O1,0,0.34123954,9779 -124706,Cn1cnc2c(N/N=C/c3cccs3)ncnc21,0,0.6204195,1843 -124711,Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1,0,0.7764436,399 -124714,Cc1cc(=S)[nH]c(=S)[nH]1,0,0.2621121,14848 -124718,CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1,1,0.4976596,4158 -124720,O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1,0,0.35287914,9247 -124723,Nc1c(Cl)ncnc1N/N=C/c1ccncc1,0,0.4739666,4826 -124734,O=C(C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1)c1cc2ccccc2o1,0,0.21198496,18933 -124737,CC12CC3CC(C)(C1)CC(Nc1nc(N4CCOCC4)nc4ccccc14)(C3)C2,0,0.23946531,16540 -124768,CC1CCN(Cc2cc(=O)oc3cc4c(cc23)CCCC4)CC1,0,0.29293418,12567 -124771,O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc3c(cc2o1)CCC3,0,0.36922216,8446 -124776,CC(c1ccccc1)n1c(-c2cccs2)nc2c(c(=O)c3ccccc3n2C)c1=O,0,0.35902897,8954 -124779,CC1(C)CC(=O)C2=C(C1)OC(/N=C/N1CCCC1)=C(C#N)C2c1ccccc1,0,0.2400457,16494 -124784,C=CCn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21,0,0.6448784,1498 -124792,O=C(CSc1nc2ccccc2s1)NC1CCCC1,0,0.20947573,19169 -124794,CCCCC(CC)C1OCC(CN2CCCCC2)O1,0,0.23228082,17155 -124811,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1,0,0.14863738,24668 -124814,COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)OCc2ccco2)cc1,0,0.4211491,6368 -124816,CC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21,0,0.19820946,20180 -124822,Cc1cc(OCc2ccccc2)ccc1/C(O)=C1/C(=O)C(=O)N(Cc2cccnc2)C1c1ccncc1,0,0.09488066,28257 -124850,O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1cccnc1,0,0.21473317,18663 -124862,Cc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,0,0.6248407,1768 -124866,O=C1/C(=C/c2cccnc2)SC(=S)N1N1CCOCC1,0,0.41403314,6623 -124873,O=C1/C(=C/c2ccccn2)SC(=S)N1N1CCOCC1,0,0.49512637,4229 -124875,CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1,0,0.23554134,16873 -124876,O=C1/C(=C/c2ccncc2)SC(=S)N1N1CCOCC1,0,0.49683383,4177 -124899,O=C(O)C(Cc1cn[nH]n1)=NO,0,0.18243752,21630 -124906,COc1ccc(OC)c(NC(=O)c2cc3oc4ccccc4c3cc2O)c1,0,0.69552,976 -124912,O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1,0,0.5960365,2202 -124917,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12,0,0.3984782,7226 -124920,CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)Nc1ccccc1,0,0.16227044,23399 -124931,O=C(CN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1,0,0.19384108,20582 -124936,CCc1ccc(OP(C)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0,0.34340355,9652 -124944,O=c1cccccc1NN=C1CCCCC1,0,0.33895907,9887 -124957,CCn1c(O)c(C=NCc2ccccc2)sc1=S,0,0.16484961,23183 -124959,CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCCCC2)C1c1ccccc1,0,0.30561215,11804 -124960,CC(C(=O)NCC1CCCO1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,0,0.15480617,24107 -124972,Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1,0,0.5264133,3494 -124975,O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1,0,0.5431759,3153 -124977,O=C(Nc1csnn1)c1csnn1,0,0.33371025,10166 -124991,O=C1N(c2nncs2)CCN1[N+](=O)[O-],0,0.20555884,19489 -124992,COc1ccc(CCNc2c([N+](=O)[O-])ncn2C)cc1OC,0,0.32037234,10937 -124994,Cc1ccc2c(c1)C(c1ccccc1)C(=O)O2,0,0.55059105,3007 -124997,Cn1c(O)c(C=Nc2ccccc2-c2ccccc2)c(=O)n(C)c1=O,0,0.25646102,15292 -125000,Cc1ccsc1/C=N/N1CCN(c2ccccn2)CC1,0,0.3007668,12101 -125020,CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)NC1CCCCC1,0,0.1605638,23577 -125023,S=C(NC1CCCCC1)N1CCOCCOCCN(C(=S)NC2CCCCC2)CCOCC1,0,0.22844031,17485 -125031,C/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1ccco1,0,0.31521404,11234 -125034,O=C(Nc1cccc2ccccc12)N1N=CCC1c1ccccc1,0,0.2785308,13617 -125042,c1ccc(N2CCOCCOCCOCCOCC2)cc1,0,0.25663882,15274 -125045,Nc1ccc2c(c1)N=[N+]([O-])c1cc(N)ccc1C2,0,0.63637716,1611 -125048,O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1,0,0.54713655,3065 -125052,O=C(Nc1nccs1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2,0,0.42316943,6296 -125059,CC(=O)C1=C(C)N2CCN=C2S1,0,0.19500032,20471 -125070,CCN1C(=O)[C@@H]2C(C(=O)c3cnccn3)=NN[C@@H]2C1=O,0,0.14726953,24786 -125071,S=C(c1ccc2c(c1)OCO2)N1CCOCC1,0,0.13884853,25477 -125079,CN1CCN(CC(=O)Nc2nc3c(s2)CCCC3)CC1,0,0.17407285,22369 -125082,O=C(Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1)OC1CCN2Cc3ccccc3N=C12,1,0.24036324,16471 -125086,CCN(CC)C1=C(Cl)C(=O)C(Cl)C12OCCO2,0,0.15902147,23714 -125093,O=C(CCCCC(=O)N1CCOCCOCCOCC1)OCc1ccccc1,0,0.06099073,29295 -125094,O=C(c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1)N1CCOCC1,0,0.12791751,26268 -125096,NC(=NC(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.23226956,17157 -125106,CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(C2CCCCC2)c1=O,0,0.32957682,10387 -125125,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CC1CCCO1,0,0.28250757,13355 -125126,O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccnc1,0,0.6162077,1903 -125128,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1ccncc1,0,0.54073805,3199 -125145,CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2C)SC1=S,0,0.6330942,1662 -125169,CCOC(=O)C1=NNC2C(=O)N(Cc3ccccc3)C(=O)C12,0,0.18077777,21781 -125171,O=[N+]([O-])c1ccccc1SN1CCOCC1,0,0.20948644,19167 -125189,CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CCN3CCC(Cc4ccccc4)CC3)c12,0,0.27276507,14053 -125202,CCOC(=O)N1CCN(C(=O)C(=O)N/N=C/c2ccc(OC)cc2OC)CC1,0,0.14809997,24712 -125211,Nc1nc(N)c(C=Nc2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1,0,0.79420424,311 -125237,COc1ccc(CNC(=O)CSc2cccc3cccnc23)cc1,0,0.5540595,2952 -125238,CC(/C=C/C=C/c1ccccc1)=N/NC(=O)C(O)c1ccccc1,0,0.48428777,4533 -125240,C(=N/N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12,0,0.43264726,6006 -125261,O=C(CCCCCCCCCCC(=O)NCc1cccnc1)NCc1cccnc1,0,0.17138997,22614 -125262,O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1N=CCC1c1ccccc1,0,0.09514573,28239 -125295,COc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC,1,0.5430438,3155 -125314,c1ccc(-c2nn[nH]n2)nc1,0,0.31853178,11057 -125328,CC1CCN(CCC(=O)Nc2nccs2)CC1,0,0.29827875,12257 -125331,S=C(NCCN1CCOCC1)NC1CCCCC1,0,0.3441775,9618 -125342,O=C(NN1C(=O)C2CCCCC2C1=O)c1ccco1,0,0.13356477,25880 -125344,CC(C)(C)c1ccc(CCC2OCC(CN3CCOCC3)O2)cc1,0,0.15681659,23923 -125355,O=c1[nH]c(=O)n(-c2cccc3ccccc23)c(O)c1/C=N/N1CCCCC1,0,0.4508519,5487 -125356,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CCN(Cc2ccccc2)CC1,0,0.43242395,6012 -125357,Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1,0,0.2955936,12402 -125365,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1,0,0.3086789,11609 -125375,O=C(CN1CCCC1)OCCCC1CCCCC1,0,0.3134827,11337 -125383,O=C(CN1CCCC1)Nc1c(C(=O)C2CC2)oc2ccccc12,0,0.12883028,26208 -125393,Cc1cc(C)n(C2CCCCC2OC(=O)CCc2ccccc2)n1,0,0.26426333,14674 -125394,CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(CCO)CC1)OCO3,0,0.29502174,12438 -125396,COc1ccc(CN2CCOCCOCCN(Cc3ccc(OC)cc3)CCOCCOCC2)cc1,0,0.27264133,14060 -125397,COc1ccc(CN2CCOCCOCCOCCOCCOCC2)cc1,0,0.2553814,15358 -125399,O=C(NCCC(=O)N1CCOCCOCCOCCOCC1)OCc1ccccc1,0,0.041988835,29498 -125410,C=CCC1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC,0,0.32464683,10672 -125414,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1,0,0.2725062,14071 -125417,c1coc(C2OCC3(CO2)COC(c2ccco2)OC3)c1,0,0.3200309,10953 -125428,Cc1nc(C)c(/C(O)=C\c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1,0,0.40311077,7042 -125455,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1,0,0.47494248,4801 -125467,O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O,0,0.30804217,11648 -125475,CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1,0,0.6700043,1226 -125485,Cn1c(=O)c2[nH]c(CNc3ccc(C(=O)O)cc3)nc2n(C)c1=O,0,0.07306708,29026 -125486,Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1,0,0.85347337,127 -125487,Cn1c(O)c(C=NCCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O,0,0.023952156,29548 -125488,c1ccc2c(c1)Nc1cc3ccccc3cc1S2,0,0.5724313,2627 -125494,O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1,0,0.47328582,4839 -125495,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,0,0.5569833,2893 -125507,Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1,0,0.774174,417 -125516,Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C,1,0.89003545,67 -125518,O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12,0,0.67903,1145 -125520,Nc1[nH]nc2nc(-c3ccccc3)[nH]c(=O)c12,0,0.34615716,9546 -125522,Cn1c2c(c(=O)n(C)c1=O)NC1(N2)C(=O)Nc2ccccc21,0,0.18558443,21350 -125535,CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCN(C)CC2)C1c1ccccc1,0,0.312859,11373 -125544,O=C(Nc1cccc(Cl)c1)c1cc(N=Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O,0,0.715955,804 -125547,CCOC(=O)c1sc(NC(=O)CSC(=S)N2CCN(C)CC2)nc1C,0,0.1749653,22307 -125555,O=C1Nc2ccccc2C1=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0.7317346,681 -125559,COc1ccc(NC(=O)CN2CCN(C(=S)NC3CCCC3)CC2)cc1,0,0.2693008,14292 -125563,Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1,0,0.43406588,5973 -125567,O=c1nccc(Nc2ccccc2)[nH]1,0,0.42641178,6176 -125572,O=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F,0,0.52743065,3470 -125573,Cc1ccc(N=Nc2ccc(C)cc2NC(=O)Nc2ccccc2F)cc1,0,0.6675997,1257 -125578,CC(=O)Nc1nc(C)c(CCCOc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1,0,0.37837693,8050 -125582,O=c1[nH]c(SCc2ccccc2[N+](=O)[O-])nc2nc[nH]c12,0,0.36232865,8813 -125592,Cc1nc2ccccc2c(=O)n1CCCN1CCOCC1,0,0.17328356,22445 -125593,O=C(N[C@H]1CC1c1ccccc1)c1ccc([N+](=O)[O-])cc1,0,0.28372517,13260 -125595,O=S(=O)(CCc1ccncc1)Cc1ccc2c3c(cccc13)CC2,0,0.30680817,11732 -125604,Oc1cc(Br)ccc1C=Nc1ccc(N2CCCCC2)cc1,0,0.6643114,1290 -125611,S=c1[nH]c2ccccc2n2cccc12,0,0.4602048,5218 -125634,O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1,0,0.6090385,2017 -125641,N#CCN1CCC2(O)CCCCC2C1c1ccc2c(c1)OCO2,0,0.021150988,29549 -125642,CCCCCCn1c(O)c(C=Nc2ccccc2N2CCOCC2)c(=O)[nH]c1=S,0,0.13850255,25511 -125649,COc1nc(C)ccc1-c1noc(-c2cccs2)n1,0,0.27886218,13587 -125655,CCC(C)n1c(O)c(C=NCCc2ccccc2)c(=O)[nH]c1=S,0,0.086816296,28585 -125662,O=C(CSC(=S)N1CCCCC1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.13789926,25550 -125664,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1,0,0.2917148,12643 -125674,O=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)CCCC2=O,0,0.084090285,28689 -125675,Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc2c(c1)OCO2,0,0.5061865,3957 -125676,Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccco1,0,0.35822138,8992 -125687,Cc1[nH]c2ccccc2c1C(O)CN1CCC2(CC1)OCCO2,0,0.24253891,16304 -125700,Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O,0,0.792201,323 -125702,O=C(N/N=C/c1cccnc1)c1cccc(N2CCCC2=O)c1,0,0.34844872,9430 -125709,CCn1c(O)c(/C=N/N=C2CCCCC2)c2cc(C3=NNC(=O)CC3)ccc21,0,0.60469383,2081 -125717,O=c1[nH]c(SCCN2CCOCC2)nc(O)c1-c1ccccc1,0,0.14200643,25209 -125735,CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=O,0,0.34116465,9781 -125750,COc1ccc(CCNC(=O)C(=O)NCC2CCNCC2)cc1OC,0,0.22113058,18116 -125756,O=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1,0,0.2405298,16457 -125759,Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc(C(=O)O)cc3)c2)cc1,0,0.5737433,2593 -125767,COc1ccc(C2=NN(C(=O)c3ccco3)C(c3cc4ccccc4nc3Cl)C2)cc1,0,0.6538658,1395 -125771,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccco1,0,0.2891829,12847 -125772,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1,0,0.39697742,7283 -125775,CCOC(=O)CN1NC2(CCCCCC2)NC1=S,0,0.2536235,15482 -125781,COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCCN1CCOCC1,0,0.1772216,22100 -125785,CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)N2CCOCC2)CC(C)O1,0,0.16402948,23246 -125806,O=C(N/N=C/c1ccco1)c1cc(C2CC2)[nH]n1,0,0.41239846,6694 -125810,O=[N+]([O-])c1c(NCc2ccco2)ccc2nonc12,0,0.38874185,7625 -125815,c1ccc2oc(NC3=NCN(C4CCCCC4)CN3)nc2c1,0,0.16136749,23491 -125825,CCC(C)(C)C1CCc2[nH]nc(C(=O)N/N=C(\C)c3ccco3)c2C1,0,0.16194502,23437 -125826,CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,0,0.4940882,4266 -125845,NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3,0,0.39852482,7223 -125856,O=C(O)C1CC(c2ccccc2)=Nc2ccccc2S1,0,0.49044147,4382 -125859,CC(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.12771994,26282 -125887,O=c1[nH][nH]c2c(N=Cc3ccccc3O)ccc(F)c12,0,0.74497646,592 -125888,Cc1ccc(S(=O)(=O)NC(=O)Nc2nccs2)cc1,0,0.31499982,11246 -125893,Cc1cccc(Nc2sc(C(=O)c3cc4cc(Cl)ccc4o3)c(N)c2C#N)c1,0,0.71356,822 -125894,CN(C)c1ccc(P(=O)(OC2CCCCC2)C(O)c2ccccn2)cc1,0,0.33131248,10307 -125897,Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2[nH]ncc2c1,0,0.6521408,1412 -125902,CC(C)(C)n1nc(C2CC2)cc1NC(=O)Nc1ccc(Cl)cc1,0,0.3515104,9309 -125910,Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2,0,0.5693003,2677 -125912,COc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2nccs2)c1,0,0.3002188,12140 -125920,Cc1nc([N+](=O)[O-])cn1-c1nc2ccccn2c1[N+](=O)[O-],0,0.6256512,1755 -125928,CCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)nc1,0,0.63128674,1687 -125932,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12,0,0.7535242,547 -125937,CCCn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1,0,0.24979801,15757 -125938,O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12,0,0.39571026,7333 -125939,Cc1ccc(NC(=O)Nc2cccnc2)cc1NC(=O)Nc1cccnc1,0,0.22360381,17881 -125940,Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1NC(=O)Nc1nc2ccccc2s1,0,0.72015834,771 -125957,NC(=O)NN=C1C2CCCC1C(c1ccccc1)NC2c1ccccc1,0,0.34532163,9566 -125959,CC1c2ccccc2N(NC(=O)Cc2ccccc2)C1C,0,0.3197211,10969 -125961,Cc1ccc(/C(O)=C/C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,0,0.34250662,9700 -125976,CCN1C(=O)/C(=C/C=C2\N(CC)c3cc(S(=O)(=O)N(C)C)ccc3N2c2ccccc2)SC1=S,0,0.6889756,1043 -125996,CC1(C)C(CC2OCC(CN3CCCCC3)O2)[C@H]2CC[C@@H]1C2,0,0.21695854,18473 -125999,Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)c(Cl)c2)N3)no1,0,0.07971344,28835 -126002,COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C,0,0.13593277,25681 -126007,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.12741597,26300 -126008,NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1,0,0.10330157,27843 -126009,CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1,0,0.3004764,12116 -126012,O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.17129987,22622 -126014,COCCNC(=O)C(c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,0,0.12677728,26352 -126026,COc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1,0,0.5142518,3771 -126032,CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)CC1,0,0.1630451,23331 -126034,O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1,0,0.19617462,20354 -126043,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1,0,0.14368868,25079 -126045,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1,0,0.48233166,4587 -126048,CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C,0,0.24104652,16413 -126049,CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1,0,0.2487666,15839 -126053,CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21,0,0.07198263,29048 -126058,Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.18859063,21060 -126061,COc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1,0,0.2826148,13349 -126062,c1cncc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,0,0.1538967,24202 -126063,O=C(Nc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1)c1ccccn1,0,0.18979532,20963 -126067,COCCNC(=O)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1,0,0.14626822,24867 -126069,O=C(NCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1)c1ccco1,0,0.071862265,29054 -126071,Cc1ccc(C(=O)CSc2nc(C)cc(SCc3nnc(-c4ccccc4)o3)n2)cc1,0,0.392595,7455 -126073,COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,0,0.19719064,20251 -126076,O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1)NCC1CCCO1,0,0.098537445,28078 -126078,Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCN(C)CC2)no1,0,0.04990884,29435 -126084,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1,0,0.14604743,24891 -126094,O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1,0,0.3132604,11347 -126095,Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,0,0.11121912,27402 -126096,CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C)c1C,0,0.21020518,19105 -126104,CCOc1ccccc1NC(=O)NC1CC2CCCC(C1)N2Cc1nnnn1CCc1ccccc1,0,0.28595278,13088 -126105,COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1,0,0.17097318,22651 -126107,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21,0,0.20081577,19931 -126114,CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)o1,0,0.23075777,17269 -126116,O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.29187393,12635 -126128,Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21,0,0.22166222,18069 -126130,COc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC,0,0.49473092,4243 -126134,Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1,0,0.22042635,18163 -126141,O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)CC1CCCO1)Nc1ccccn1,0,0.106097065,27687 -126142,CC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C,0,0.27109987,14163 -126153,COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2ccoc2C)c1,0,0.2439605,16194 -126155,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.261767,14882 -126157,O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1,0,0.2882052,12919 -126168,Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1,0,0.18435568,21463 -126170,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCC1CCCO1,0,0.11301271,27285 -126173,Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21,0,0.16361585,23277 -126174,COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1,0,0.19305734,20667 -126183,Cc1ccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1,0,0.16747022,22958 -126196,Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccnc2)no1,0,0.018529255,29550 -126201,COC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C,0,0.19428918,20541 -126203,COc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC,0,0.2692569,14297 -126204,Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1,0,0.5264018,3495 -126208,COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCC1)c1ccc(C)cc1,0,0.15918331,23694 -126223,COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1,0,0.08107228,28785 -126229,Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1ccc(N2CCCC2)nc1,0,0.18920317,21010 -126230,NC(=O)C1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1,0,0.22720553,17585 -126235,Cc1cc(NC(=O)CSc2nc(CCC3CCCC3)nc3ccccc23)no1,0,0.20877072,19219 -126236,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1,0,0.12005555,26817 -126238,Cc1cccc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCC3)c3nnnn3c12,0,0.32645774,10575 -126239,CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.35055158,9342 -126244,Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C,0,0.3188867,11033 -126246,CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1,0,0.54773116,3051 -126247,COC(=O)c1ccccc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0,0.11228314,27333 -126249,CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1,0,0.21707338,18461 -126250,Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.34108245,9787 -126255,Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17999546,21857 -126257,O=C1N(CCCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,0,0.37861207,8038 -126263,O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.12238282,26668 -126264,O=C(CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12)OC1CCCCC1,0,0.08407585,28690 -126267,COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1,0,0.17940447,21916 -126269,Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1,0,0.23856066,16627 -126274,COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1,0,0.21295582,18839 -126278,CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1,0,0.15875496,23733 -126281,O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21,0,0.11262634,27314 -126284,COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCC3)c(=O)[nH]c2cc1OC,0,0.20105353,19908 -126306,O=C(NCC(=O)N(CCc1ccccc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1,0,0.07969889,28838 -126312,Cc1cc(NC(=O)CCC(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)no1,0,0.059284724,29324 -126314,Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(=O)[nH]c12,0,0.3419597,9737 -126317,Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1,0,0.17448582,22337 -126319,Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0,0.11028978,27454 -126322,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1nc(-c2ccc(F)cc2)cs1,0,0.16629344,23058 -126323,COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1,0,0.14147297,25249 -126326,Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.14741476,24767 -126335,O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1,0,0.12487954,26488 -126336,Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2CC2CCCO2)c(C)c1,0,0.072505176,29041 -126342,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1,0,0.1182625,26940 -126347,COc1ccc(N2CCN(C(=O)CSc3nnc(COc4cccc5cccnc45)o3)CC2)cc1,0,0.3570322,9046 -126351,Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2,0,0.16148111,23480 -126354,O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1,0,0.18419102,21483 -126364,COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1,0,0.23299168,17086 -126365,O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1)N1CCCCC1,0,0.16597433,23079 -126366,Cc1sc(NC(=O)CSc2nc(N)n(CC(=O)c3ccccc3)n2)c(C#N)c1C,0,0.3437345,9634 -126369,Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cnc4ccccc4c3)n2)o1,0,0.14356352,25088 -126381,c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1,0,0.18782419,21139 -126382,O=C1C2C3C=CC(C3)C2C(=O)N1CN(Cc1ccccc1)CN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.19711266,20258 -126391,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1402639,25355 -126394,CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O,0,0.20396173,19630 -126403,O=C(CN1CCOCCOCCN(CC(=O)Nc2ccccc2)CCOCC1)Nc1ccccc1,0,0.12796938,26263 -126405,CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2cccc(OC)c2)CC1,0,0.32348084,10747 -126408,CCOc1ccccc1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.17114142,22638 -126409,O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(=O)N2CCOCC2)CC1,0,0.1108363,27426 -126411,Cc1ccc(Cl)cc1N1CCN(C(c2cccnc2)c2nnnn2C2CCCCC2)CC1,0,0.1989388,20105 -126412,Cc1cc(NC(=O)C2C3C(=O)N(CCC(C)C)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1,0,0.05850013,29339 -126413,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1,0,0.17890605,21963 -126421,CC(C)(CN=C1NS(=O)(=O)c2ccccc21)CNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.04336191,29491 -126425,O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21,0,0.30869535,11607 -126426,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1,0,0.09892752,28055 -126435,CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1,0,0.22011946,18188 -126438,O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccccc2)CC1,0,0.11399689,27228 -126445,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.12956066,26156 -126446,O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.1633639,23300 -126447,O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)NCC1CCCO1,0,0.10451859,27778 -126451,CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,0,0.15326928,24266 -126453,Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)cc1,0,0.27048135,14206 -126456,O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1,0,0.111242615,27399 -126458,COc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC,0,0.5214739,3604 -126461,O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0,0.072492495,29042 -126462,Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1,0,0.5070226,3934 -126465,COc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CCCCC3)o2)cc1OC,0,0.16210969,23417 -126473,CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,0,0.16747248,22957 -126488,COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1,0,0.67815506,1156 -126491,Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)S(=O)(=O)c1ccccc1)c1nnnn12,0,0.5273878,3472 -126496,O=C(NCc1cccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1,1,0.14941327,24600 -126497,O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1,0,0.26717302,14469 -126503,Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C,0,0.21239963,18893 -126509,COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1,0,0.28026456,13494 -126515,CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1,0,0.20355229,19663 -126522,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.26799303,14396 -126524,CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1,0,0.30465913,11857 -126529,O=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0,0.113116495,27276 -126535,COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4O)n3C)CC2)cc1,0,0.31274754,11382 -126543,O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,0,0.5278709,3466 -126550,Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C,0,0.30477297,11847 -126552,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1nnnn1Cc1ccco1,0,0.22490767,17768 -126555,CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1,0,0.19571045,20403 -126560,CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.09262667,28354 -126567,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0,0.21607554,18544 -126568,O=C(NC1CCCCC1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.15544885,24048 -126570,CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1,0,0.17167516,22581 -126575,CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1,0,0.17582749,22230 -126580,O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1,0,0.3472334,9483 -126582,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1,0,0.100411616,27983 -126583,CCOc1cc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1,0,0.2552636,15366 -126586,Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1,0,0.439429,5817 -126587,O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1,0,0.16498615,23174 -126590,Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.26726496,14460 -126591,CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,0,0.06882742,29127 -126595,COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1,0,0.09247257,28362 -126600,CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21,0,0.21796492,18387 -126601,CCCCn1c(SCC(=O)Nc2cc(NC(=O)c3ccco3)ccc2C)nc2ccccc2c1=O,0,0.27818945,13638 -126610,CC(C)CCNC(=O)CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0,0.036493003,29527 -126614,Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O,0,0.10211922,27902 -126623,COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC,0,0.75116205,553 -126633,O=C(NCc1ccco1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0,0.157338,23868 -126634,Cc1cccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C)c1C,0,0.23956785,16529 -126644,Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1,0,0.06539085,29200 -126651,Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1,0,0.13195698,25997 -126654,COCCNC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N,0,0.24140535,16382 -126664,Cc1cc(NS(=O)(=O)Cc2ccccc2)cc(C)c1OCC(=O)N1CCOCC1,0,0.044122227,29484 -126670,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)C1CCCCC1)C(F)(F)F,0,0.22354685,17888 -126672,O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2NC(c2cccs2)CC3C(F)(F)F)CC1,0,0.088325545,28532 -126674,CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCCC1,0,0.2993535,12195 -126676,CCOC(=O)CCc1c(C)nc(SCCCn2c(=O)[nH]c3ccccc32)c(C#N)c1C,0,0.3559388,9095 -126677,O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1,0,0.19719948,20250 -126678,Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1,0,0.200279,19981 -126683,Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C,0,0.3193996,10995 -126686,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15407239,24186 -126690,N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.5698731,2666 -126692,Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1,0,0.19525406,20446 -126694,O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,0,0.081432395,28769 -126695,CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)NC1CCCCC1)NC(=O)C2C#N,0,0.18010047,21848 -126697,COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O,0,0.27984414,13532 -126713,CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1,0,0.16706541,23001 -126714,COCCNC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2,0,0.23169817,17195 -126718,Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O,0,0.12468971,26503 -126731,CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1,0,0.25655326,15280 -126738,COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccco2)cc1,0,0.09371683,28306 -126740,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.070913106,29080 -126748,Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)CC2CCCO2)cc1,0,0.19907607,20095 -126751,CC(C)(C)NC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc2c(c1)OCCO2,0,0.21123005,19001 -126756,COc1ccc(C(=O)Nn2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1,0,0.14796352,24720 -126757,CCCCC(C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N,0,0.13554294,25712 -126761,Cc1oc(C)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1C(=O)Nc1ccc(CC(=O)O)cc1,0,0.2090722,19198 -126763,COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC,0,0.1716039,22593 -126765,CN(C(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)C1CCCCC1,0,0.20715876,19341 -126767,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCCSc1nc2ccccc2o1,0,0.13601984,25677 -126773,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.15647224,23953 -126776,O=C(c1ccco1)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,0,0.5507726,3003 -126777,O=C(NCCCN1CCN(CCCNC(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2,0,0.32674494,10553 -126778,O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1,0,0.21362522,18765 -126779,CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccccc4)n32)CO1,0,0.23977122,16516 -126782,CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2C1c1cccc(OC)c1OC,0,0.18025714,21830 -126793,CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,0,0.14214507,25201 -126797,Cc1nn(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c(=O)c2ccccc12,0,0.14765902,24749 -126798,CC(=O)N(C)c1ccc(OCC(O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,0,0.44095278,5775 -126801,CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O,0,0.47486198,4804 -126802,CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1,0,0.0655099,29197 -126808,Cc1c(NC(=O)c2cnn3c2NC(c2ccco2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C,0,0.15078582,24470 -126809,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(CC)CC1,0,0.12968488,26150 -126811,C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O,0,0.51195943,3821 -126817,COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1ccc2c(c1)OCO2,0,0.13410684,25839 -126821,CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1,0,0.13879408,25483 -126824,CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1,0,0.52425313,3548 -126825,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)C1COc2ccccc2O1,0,0.33011606,10353 -126827,COC(=O)C1C(O)=C(C=NCC(C)N=CC2=C(O)C(C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C,0,0.29871434,12227 -126831,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1,0,0.22325999,17909 -126836,O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,0,0.14063872,25326 -126839,Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.3233411,10763 -126840,N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.3607967,8865 -126845,O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1,0,0.11720128,27002 -126850,CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1)S(=O)(=O)c1cccs1,0,0.3490654,9401 -126851,O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NCC1CCCO1,0,0.27798775,13653 -126858,CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1,0,0.3963813,7305 -126863,CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1,0,0.3339053,10154 -126868,CC12CCC(C(=O)N3CCN(c4ncccn4)CC3)(c3nc4ccccc4nc31)C2(C)C,0,0.3905877,7530 -126871,Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br,0,0.40442753,7002 -126873,Cc1nn(C)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1,0,0.46795097,4990 -126875,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2,0,0.380437,7961 -126876,O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ncccn2)CC1,0,0.23131987,17219 -126877,Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c(=O)n(-c2ccccc2)n1C,0,0.5632001,2789 -126881,Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1,0,0.1888829,21041 -126882,COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc4c3OCCO4)C2)cc1,0,0.22132798,18094 -126883,CCc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3,0,0.3033913,11937 -126888,CNC(=O)C1C2C=CC3(O2)C1C(=O)N(C1CC1)C3C(=O)NCc1ccc(OC)cc1,0,0.21651347,18502 -126890,O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.44993427,5508 -126895,CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1,0,0.1929086,20684 -126896,Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)c(=O)c2ccccc12,0,0.24327631,16253 -126897,Cc1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C,0,0.40214458,7074 -126901,CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,0,0.14526801,24953 -126910,Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,0,0.29897198,12214 -126911,Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0,0.0500555,29434 -126914,COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC3CCCO3)o2)cc1OC,0,0.19555646,20412 -126919,Cc1ccc(OCC(=O)NCCN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1,0,0.044468842,29483 -126923,O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,0,0.31733418,11119 -126932,COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,0,0.4118018,6714 -126938,COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1,0,0.72226614,752 -126942,O=C1CC(N2CCN(C3CC(=O)N(CCc4ccccc4)C3=O)CC2)C(=O)N1CCc1ccccc1,0,0.18482506,21422 -126945,O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1,0,0.509402,3881 -126951,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.5458981,3086 -126958,N#Cc1c(NC(=O)CSc2n[nH]c(Cc3ccccc3)n2)oc(-c2ccccc2)c1-c1ccccc1,0,0.6412675,1545 -126960,O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1,0,0.2158018,18574 -126961,O=C1CC(N2CCCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1,0,0.14567257,24916 -126964,CCOC(=O)c1cccc(N2C(=O)C3C(C(=O)NC4CC4)C4(C)C=CC3(O4)C2C(=O)NC(C)(C)C)c1,0,0.06264922,29248 -126966,O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1,0,0.14138763,25254 -126973,O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)N1CCc2ccccc2C1,0,0.19615935,20360 -126974,O=C(c1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1,0,0.26986778,14250 -126975,O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1,1,0.16923656,22800 -126984,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1,0,0.35982034,8898 -126985,O=C(NCCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1,0,0.12190408,26705 -126993,Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)ccc1-n1cnnn1,0,0.29866683,12230 -126994,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1,0,0.14727439,24785 -126999,COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC,0,0.17632444,22186 -127000,COCCN(Cc1cc2cc3c(cc2n2nnnc12)OCO3)C(=O)c1ccccc1F,0,0.33068466,10327 -127001,O=C(Nc1ccc(F)cc1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,0,0.17201465,22554 -127004,Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1,0,0.5247678,3536 -127009,O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccco1,0,0.1446075,25009 -127010,CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccnc1,0,0.15445298,24150 -127011,CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CC3CCCO3)sc2c1,0,0.2931835,12551 -127013,COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1,0,0.3079948,11654 -127015,Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1,0,0.11204854,27352 -127018,O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,0,0.09980314,28013 -127022,O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1,0,0.17579073,22237 -127024,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N,0,0.11871041,26911 -127029,Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1,0,0.23368487,17031 -127030,CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1,0,0.31870165,11047 -127032,CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCc2ccccc2)=C(C)N1,0,0.5877839,2341 -127033,COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)C3c2cccnc2)cc1OC,0,0.3506811,9340 -127034,Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccco3)c2)c2ccccc2c1=O,0,0.45543426,5353 -127035,COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O,0,0.25246337,15555 -127038,CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1,0,0.5601748,2830 -127039,CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1,0,0.5898779,2303 -127040,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12,0,0.23349348,17049 -127043,CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1,0,0.31274605,11383 -127047,Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O,0,0.37464076,8211 -127049,O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1,0,0.14783183,24733 -127050,Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,0,0.39828905,7229 -127052,C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O,0,0.31828007,11066 -127055,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,0,0.15766026,23829 -127056,CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c2c1c(=O)n(C)c(=O)n2C,0,0.080451585,28807 -127058,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2,0,0.19934142,20061 -127061,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1,0,0.26877278,14331 -127062,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.16107497,23523 -127065,C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1sc(N)nc1C,0,0.1171088,27009 -127066,CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1,0,0.47577435,4772 -127068,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,0,0.30445632,11871 -127069,COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC,0,0.26024854,14995 -127070,COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)c1OC,0,0.1146971,27181 -127071,O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1,0,0.3162796,11175 -127075,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.3722625,8306 -127076,CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O,0,0.37246647,8297 -127077,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.4067357,6901 -127078,CN(Cc1nnc(SCC(=O)NCCc2ccccc2)n1C)S(=O)(=O)c1ccccc1,0,0.1209666,26760 -127082,Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)NCCc2ccccc2)n(C)c1=O,0,0.14256613,25172 -127096,C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1,0,0.11480442,27169 -127098,CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1C,0,0.16832736,22874 -127108,O=C(C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCCCCC1,0,0.19378555,20587 -127109,CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O,0,0.08708236,28570 -127110,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2ccccc2)CC1,0,0.14916499,24628 -127112,N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.3760074,8147 -127114,CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)ccc1c23,0,0.47198445,4877 -127115,Cc1cccc(Cc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1,0,0.2105739,19065 -127118,Cn1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21,0,0.19194265,20766 -127120,O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.18543234,21366 -127122,CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C,0,0.178193,22024 -127130,O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)n1)N1CCN(c2ccccc2F)CC1,0,0.3328535,10214 -127135,Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,0,0.58192706,2447 -127136,O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1,0,0.34248722,9702 -127141,CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2,0,0.1703022,22703 -127143,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1,0,0.30312598,11951 -127146,Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)n(-c3ccccc3)c(=O)c2c1C,0,0.20578709,19461 -127151,CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1,0,0.50559705,3971 -127154,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1,0,0.1445088,25014 -127156,O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2ccccc2)o1)c1ccccc1,0,0.24645574,16014 -127157,O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCOCC1)N1CCOCC1,0,0.11186219,27367 -127159,CCCc1cc(=O)[nH]c(/N=C(/NC(=O)C(C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1,0,0.1402283,25361 -127161,COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12,0,0.5635179,2784 -127164,COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC,0,0.25821564,15149 -127167,O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1,0,0.1772252,22099 -127168,Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C,0,0.20340225,19676 -127172,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.6542855,1385 -127176,CCOC(=O)N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1,0,0.13272604,25942 -127177,CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2,0,0.13247415,25958 -127178,CCc1nnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)s1,0,0.37931827,8011 -127180,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17666303,22150 -127182,Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12,0,0.52203816,3591 -127184,O=C(CSc1n[nH]c(-c2ccco2)n1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2,0,0.38441446,7805 -127189,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1,0,0.40980282,6778 -127191,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16107497,23524 -127195,CN1CCN(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1,0,0.15543841,24049 -127198,O=C(Nc1ccccc1)c1ccccc1OCC(O)CN1C(=O)c2ccccc2S1(=O)=O,0,0.2795134,13549 -127213,CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1,0,0.30838242,11636 -127214,CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1,0,0.35855243,8976 -127217,O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,0,0.07026043,29094 -127218,CCCC(C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N,0,0.12928803,26176 -127221,Cc1cc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCC(C)C4)no1,0,0.15448341,24145 -127226,COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1,0,0.43029484,6070 -127231,COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0,0.5120579,3820 -127233,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1,0,0.20998427,19129 -127234,COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,0,0.3630206,8771 -127240,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,0,0.32497564,10653 -127243,COc1cc(OC)c(S(=O)(=O)NCc2ccco2)cc1S(=O)(=O)NCc1ccco1,0,0.36759824,8522 -127248,CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccccc1,0,0.24937838,15796 -127250,O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1ccccc1Cl)c1ccco1,0,0.52416307,3551 -127252,C=CCn1c(SCC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)nnc1C(O)c1ccccc1,0,0.19346732,20623 -127255,CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(C)on2)=C(C#N)C1c1cccs1,0,0.4010468,7116 -127257,O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1,0,0.507975,3911 -127259,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)cc2)c1C,0,0.22818246,17497 -127267,COc1ccc(CCNC(=O)CSc2nnc(Cc3csc(N)n3)n2C)cc1OC,0,0.06083774,29297 -127270,O=C(CN1C(=O)c2ccccc2C1=O)NCC1COc2ccccc2O1,0,0.08754666,28551 -127271,CC12CCC(C(=O)Nc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C5(C)C)n3)(OC1=O)C2(C)C,0,0.2682179,14373 -127272,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.38643935,7721 -127276,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc1c23,0,0.4341913,5967 -127278,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCN1CCOCC1,0,0.3272828,10531 -127279,CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1,0,0.6720176,1214 -127280,N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,0,0.4619891,5164 -127281,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,0,0.2564554,15293 -127290,COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2,0,0.2807041,13473 -127295,N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1,1,0.939449,27 -127300,CCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1,0,0.22472732,17780 -127301,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1,0,0.18235844,21637 -127302,O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1,0,0.16922963,22801 -127312,COc1cc2nc(C3CCC3)n(NC(=O)C(OC(C)=O)c3ccccc3)c(=O)c2cc1OC,0,0.26244482,14821 -127314,O=C(C1CCCCC1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1,0,0.31556043,11213 -127318,O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NCc1ccco1,0,0.2501276,15734 -127321,COCCN(C(=O)CCCC(=O)Nc1ccccn1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1,0,0.14974754,24572 -127323,CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1,0,0.5928375,2249 -127324,O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccno1)c1ccccc1,0,0.105778955,27708 -127327,CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1,0,0.4057069,6939 -127334,COc1ccc(CC(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC,0,0.16786964,22914 -127335,O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1cccs1,0,0.26767027,14424 -127337,Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1,0,0.48689845,4474 -127338,Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C,0,0.08222571,28753 -127340,CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1,0,0.24766618,15919 -127341,O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCC(c3nc(-c4cccnc4)no3)C2)cc1,0,0.1988376,20117 -127345,O=C(Cc1cccs1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.1379049,25549 -127355,CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1,0,0.18726954,21195 -127357,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.15659343,23946 -127358,O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1,0,0.2526245,15539 -127360,O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,0,0.5948597,2220 -127361,COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)NC2CCCC2)cc1OC,0,0.13925324,25451 -127367,CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1,0,0.18828426,21087 -127370,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCC1CCCO1,0,0.073572524,29017 -127380,O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2,0,0.15772904,23827 -127387,O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1,0,0.12651864,26372 -127403,NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N,0,0.11871041,26912 -127408,O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1,0,0.20352337,19665 -127409,Fc1ccc(NCc2nnc(SCc3nnc(-c4ccccc4)o3)n2CC2CCCO2)cc1,0,0.08215402,28754 -127411,NC(=O)c1nsc(C(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)c1N,0,0.24105899,16411 -127419,O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1,0,0.23257504,17127 -127420,O=C(CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1,0,0.07527034,28973 -127423,O=C(NCC(=O)N(c1cccnc1)C(C(=O)NCc1ccco1)c1ccccc1)c1ccco1,0,0.08332941,28709 -127425,O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3,0,0.44949573,5522 -127432,N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)sc2c1CCCC2,0,0.22452931,17797 -127437,O=C(NC1CCCCC1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1,0,0.11734014,26994 -127440,COc1ccc(C(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC,0,0.32970107,10378 -127453,N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.13071758,26089 -127460,O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1,0,0.13500474,25765 -127463,COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,0,0.05973036,29318 -127472,O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)o2)c1,0,0.7483365,569 -127482,O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccncc1,0,0.3526582,9253 -127498,COCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12,1,0.94964004,21 -127499,CCc1ccc(N2CN=c3s/c(=C\c4ccccc4)c(=O)n3C2)cc1,0,0.63619006,1616 -127500,O=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12,0,0.23430523,16987 -127517,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CN1CCCCC1,0,0.39750934,7267 -127519,O=C1/C(=C/c2ccccn2)SC(=S)N1Cc1ccccc1,0,0.48874775,4436 -127521,Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccnc2)c1CSC1=NCCS1,0,0.17434555,22348 -127536,Cc1c(NC(=O)/C(C#N)=C/c2c(N3CCCCC3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C,0,0.4128682,6672 -127545,CC1=CC(C)C(COC(=O)CN2CCCCC2)C(C)C1,0,0.24468884,16141 -127556,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1,0,0.27037764,14210 -127557,Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccco2)cc1,0,0.27566642,13832 -127561,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1,0,0.18899067,21029 -127562,Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1,0,0.5979369,2172 -127567,COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1,0,0.3122734,11410 -127580,C/C(=N\N1CCCCCC1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O,0,0.12848246,26241 -127582,CC(=O)N(Cc1ccccn1)Cc1ccco1,0,0.22252126,17973 -127583,O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)Nc1cccc2ccccc12,0,0.13789691,25552 -127586,CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1,0,0.52174073,3596 -127591,S=C(Nc1ccccc1)N1CCOCCOCCN(C(=S)Nc2ccccc2)CCOCCOCC1,0,0.176554,22160 -127593,O=c1c2oc3nc4c(cc3c2ncn1CCCc1ccccc1)CCCC4,0,0.39807826,7244 -127611,C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12,0,0.92371845,39 -127644,CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N(C(C)=O)N1C,0,0.611075,1982 -127650,Cc1ccc(Cn2ncc3c(N4CCN(CCc5ccccc5)CC4)ncnc32)cc1,0,0.36726838,8545 -127656,NS(=O)(=O)c1ccc(N=Cc2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)cc1,0,0.25291127,15521 -127660,C(=C/c1ccco1)\c1ccc2ccccc2n1,0,0.8934863,62 -127663,O=C1C(=O)N2C(=C1C(=O)N1CCCCCC1)c1ccccc1CC21CCCC1,0,0.2103681,19088 -127664,COc1ccc(N(CN2C(=O)C3CCCCC3C2=O)C(=O)c2ccco2)cc1,0,0.14653943,24843 -127668,CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2c3ccccc3C=NN12,0,0.23716536,16733 -127686,CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1,0,0.31916723,11011 -127688,CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccncc1,0,0.18214533,21658 -127701,COC(=O)C1=NN(c2cccc3ccccc23)C2C(=O)N(c3ccccc3OC)C(=O)C12,0,0.32189098,10844 -127707,O=C(NCc1ccco1)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1,0,0.25553426,15349 -127714,O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,0,0.34173316,9748 -127715,Cc1noc(C)c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1,0,0.33424723,10131 -127718,Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1,0,0.28489092,13168 -127719,COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC,0,0.09130833,28416 -127720,O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1,0,0.5636466,2780 -127726,O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2,0,0.45506468,5365 -127730,O=C(Cc1cccs1)Nc1nc(-c2cccnc2)cs1,0,0.23265605,17117 -127733,O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCOCC1,0,0.0624569,29252 -127736,C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1,0,0.4546713,5382 -127746,COc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc(OC)c1OC,0,0.63244295,1674 -127749,O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1,0,0.37368014,8254 -127754,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1,0,0.38009787,7977 -127758,Cc1nc2sc(C(=O)Nc3ccccc3Cc3ccccc3)c(C)c2c(=O)[nH]1,0,0.6162175,1902 -127760,CCOC(=O)c1sc2nc(NC(=O)COc3ccccc3)sc2c1C,0,0.42259786,6316 -127763,S=C1NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1,0,0.17927018,21928 -127765,S=C1NC[C@H](c2ccccc2)N1CCCCC1CCCCC1,0,0.24846159,15859 -127766,S=C1NC[C@H](Cc2cccc3ccccc23)N1CC1CCCCC1,0,0.29485112,12448 -127770,CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccncc2)c1,0,0.2602018,14998 -127780,O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12,0,0.3470453,9495 -127792,COc1cccc2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12,0,0.29815537,12267 -127793,O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.31007254,11533 -127799,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,0,0.21262752,18865 -127808,O=c1[nH]c2ccccc2n2c(=S)[nH]nc12,0,0.24274099,16291 -127811,O=c1oc2ccccc2c(O)c1C(c1ccccn1)c1c(O)c2ccccc2oc1=O,0,0.6237722,1789 -127812,O=c1[nH]c(CSc2ncnc3sc(-c4ccccc4)cc23)nc2ccccc12,0,0.70940596,855 -127815,CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1ccccc1Cl,0,0.18232147,21642 -127816,Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccco1,0,0.4142003,6614 -127820,Cc1c(NC(=O)c2cn3ccccc3n2)cccc1-n1cnnn1,0,0.3682675,8497 -127829,O=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.29259118,12584 -127834,O=C(NC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12,1,0.2827763,13339 -127838,O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCc2ccc(CO)cc2)O1,0,0.11097151,27419 -127842,O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1,0,0.084228165,28682 -127851,Cc1c(N=C2NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C,0,0.6267699,1743 -127854,O=C1NC2(CCCC2)C(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.20566387,19479 -127856,O=C(COc1ncnc2sccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1,0,0.18451725,21449 -127859,O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc2c(c1)OC(F)(F)O2,0,0.1518785,24382 -127883,NCCCC[C@H]1CN=C(N)N1CCC12CC3CC(CC(C3)C1)C2,0,0.14250304,25177 -127884,COc1cc(CCCN2C(N)=NC[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.3895577,7577 -127905,NC(=O)c1ccsc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,0,0.0928475,28345 -127912,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(=O)c2ccccc2o1,0,0.2328346,17102 -127915,O=C(c1ccc(=O)[nH]n1)N1CCc2ccccc2C1,0,0.2370667,16744 -127917,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.58160764,2455 -127919,S=C1NC[C@H](CC2CCCCC2)N1CCc1cccc2ccccc12,0,0.21354783,18774 -127922,CC(C)CC1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O,0,0.19920357,20074 -127926,O=C(Nc1ccccc1N1CCOCC1)c1csc2c1CCCC2,0,0.33501878,10103 -127927,CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1,0,0.17601348,22213 -127933,O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(N2CCOCC2)cc1,0,0.28830895,12914 -127938,Nn1c(SCC(=O)NCCCc2ccccc2)nnc1-c1cccnc1,0,0.10459085,27773 -127941,O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.22648719,17641 -127950,CCc1cc2c(SCc3nc4sc(C(C)=O)c(C)c4c(=O)[nH]3)ncnc2s1,0,0.4363111,5901 -127960,Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C,0,0.7833412,370 -127970,O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCOCC2)cc1,0,0.2665689,14515 -127972,O=c1[nH]c(Cc2cccs2)nc2scc(-c3ccc(Cl)cc3)c12,0,0.66473866,1285 -127982,CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,0,0.10507549,27748 -127988,CCOC(=O)c1sc(NC(=O)CNCc2ccccn2)c(C(=O)OCC)c1C,0,0.20937024,19179 -127990,O=C(CSc1cccc[n+]1[O-])N1CCc2ccccc21,0,0.15040174,24516 -127992,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCCC3,0,0.5188732,3675 -127993,O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cccnc1Cl,0,0.23402043,17011 -128000,CC1CCc2c(sc3nc(CSc4nnnn4C)[nH]c(=O)c23)C1,0,0.29023102,12758 -128008,NC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1,0,0.15990603,23632 -128015,O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1,0,0.44960433,5518 -128021,CCc1nnc(NC(=O)c2ccc3ncsc3c2)s1,0,0.4001485,7158 -128025,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,0,0.17343226,22427 -128026,Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccc21,0,0.79454774,307 -128027,O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1,0,0.10177903,27917 -128031,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2[nH]1,0,0.18650164,21266 -128034,C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2o1,0,0.79165584,327 -128036,Cc1ccnc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)n1,0,0.089240745,28494 -128048,CCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n[nH]c1=O,0,0.22975536,17366 -128056,O=C(CC(C(=O)NCc1ccccc1)c1nc2ccccc2c(=O)[nH]1)NCc1ccccc1,0,0.19501603,20469 -128063,Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C)n1CC1CCCO1,0,0.3750652,8194 -128066,Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1,0,0.14538518,24943 -128069,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)CC(C)O1,0,0.41771114,6491 -128073,COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1,0,0.27986884,13531 -128075,CC(Nc1ccc(N2CCOCC2)cc1)C(=O)N1c2ccccc2CC1C,0,0.31953794,10980 -128077,O=C(Nc1ccccc1)c1cn2ccccc2n1,0,0.34237427,9709 -128080,Cc1cc(=O)[nH]c(NN=C2C3CC4CC(C3)CC2C4)n1,0,0.264875,14634 -128083,NS(=O)(=O)c1ccc(CCNCC(=O)NC2CC2)cc1,0,0.18624648,21294 -128089,N#C/C(=C\c1ccc(C(=O)O)cc1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,0,0.47232303,4866 -128095,COc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)N1CCCCC1,0,0.24986856,15752 -128099,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.28928256,12833 -128102,CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21,0,0.55362403,2958 -128105,CCN(CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1nc2ccccc2c(=O)[nH]1,0,0.31416056,11298 -128106,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1,0,0.19063732,20889 -128109,c1ccc(-c2nnc(SCC3CCCO3)nc2-c2ccccc2)cc1,0,0.17211612,22541 -128128,O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.07996735,28830 -128131,Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN=C3NS(=O)(=O)c4ccccc43)c2C)no1,0,0.25479946,15396 -128132,C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C,0,0.74168193,619 -128133,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2c1=O,0,0.35443744,9182 -128138,O=c1c2sccc2[nH]c(=S)n1-c1ccccc1,0,0.28338253,13293 -128143,O=S1(=O)NC(=NCC(c2ccco2)N2CCCCC2)c2ccccc21,0,0.16928214,22792 -128148,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.39124918,7509 -128161,Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1,0,0.15795097,23803 -128165,Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2ncsc2c1,0,0.75969946,499 -128170,COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,0,0.19711562,20257 -128177,Cc1nc2ccccc2n1CC(=O)NC1CCCCCC1,0,0.22902091,17428 -128179,Cc1ccnc2nc(C(=O)Nc3nc4ccccc4s3)nn12,0,0.5440938,3129 -128185,NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1,0,0.2132332,18799 -128194,Cc1c(C(=O)O)sc2nc(CSc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c12,0,0.18126018,21733 -128200,NS(=O)(=O)c1ccc(CCNC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1,0,0.22529645,17728 -128202,O=C(O)c1ccc(Sc2nnc3ccccn23)c([N+](=O)[O-])c1,0,0.17920229,21936 -128209,N#CCCn1cc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)c(-c2ccc(F)cc2)n1,0,0.531769,3372 -128210,N=C1C2=C3Sc4ccccc4N3CCCC2=NN1c1cccc(S(=O)(=O)O)c1,0,0.48917946,4425 -128211,CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCS(=O)(=O)C1,0,0.20289376,19736 -128223,O=C(Nc1ccccc1)Nc1ccc2ccccc2c1,0,0.43622714,5903 -128233,O=C1NC2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.16655958,23036 -128240,COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1,0,0.1936027,20610 -128243,COc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1,0,0.36561126,8618 -128259,Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)/N=c3\sccn3CC(N)=O)cc2)cc1,0,0.19981612,20027 -128267,COc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccccn4)nc4ccccc34)o2)c1,0,0.3498822,9370 -128268,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-],0,0.17195086,22560 -128269,CCNc1nc(NCC)n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2n1,0,0.37644038,8124 -128270,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.3261981,10590 -128281,O=C(NCC1CCCO1)c1ccc2c3n(nc2c1)-c1ccccc1CO3,0,0.42020407,6399 -128305,O=C1CN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c2ccccc2N1,0,0.17990324,21865 -128306,O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17765407,22065 -128308,O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2,0,0.16346687,23292 -128309,NC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCC2,0,0.17796046,22044 -128310,CCN(CC)S(=O)(=O)c1ccc2oc(SCC3CN=C(c4ccc(OC)cc4)S3)nc2c1,0,0.4378378,5851 -128312,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1,0,0.18816811,21101 -128313,Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1,0,0.19086793,20862 -128315,O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1,0,0.18158035,21706 -128316,Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O,0,0.19618867,20348 -128325,COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OCC(=O)N1CCOCC1,0,0.054018416,29398 -128334,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.08579936,28613 -128342,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23655997,16792 -128349,S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccncc1,0,0.24378312,16210 -128352,O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)NC1CC1,0,0.12468227,26505 -128355,COc1cc2nc(CN3CCOCC3)n(CC(=O)N3CCCCCC3)c(=O)c2cc1OC,0,0.24772565,15915 -128358,O=C(CCc1nc2ccccc2s1)NC1CCOC1=O,0,0.26860508,14343 -128365,O=C(CSc1nccc(=O)[nH]1)c1cc2ccccc2o1,0,0.13746278,25584 -128369,Cc1cc(=O)[nH]c(N/N=C/c2ccc3c(c2)OCCO3)n1,0,0.47702464,4739 -128377,O=S(=O)(/N=C(\[O-])C[n+]1ccccc1)c1ccc(Cl)cc1,0,0.3111067,11474 -128378,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,0,0.21216342,18914 -128380,O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1nc(-c2ccccc2)cs1,0,0.19845869,20153 -128382,O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)c1cccnc1,0,0.42138436,6362 -128392,O=C(CCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccccc1,0,0.19385938,20580 -128394,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.1239051,26582 -128401,N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,0,0.1351368,25754 -128402,O=C1c2ccccc2C(Nc2ccc3nc(-c4cccnc4)[nH]c3c2)N1Cc1ccco1,0,0.5840361,2398 -128403,CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc3c(c2)OCCO3)CC1,0,0.29963642,12176 -128406,CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O,0,0.25912032,15078 -128416,C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.17230839,22518 -128417,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc12,0,0.39738604,7273 -128425,COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1,0,0.5227602,3578 -128430,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCCc2ccccc2)o1,0,0.11483688,27167 -128432,COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,0,0.22022209,18177 -128433,NC(=O)C1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1,0,0.0711544,29075 -128434,Cc1[nH]c2ccccc2c1Cc1nnc(SCC(=O)NCc2ccco2)o1,0,0.30260873,11985 -128435,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.16522694,23155 -128436,CCOC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1,0,0.18719076,21204 -128439,O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.19083406,20867 -128441,O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1,0,0.23744333,16717 -128444,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2C1c1cccnc1,0,0.3083907,11635 -128448,CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2,0,0.24910228,15814 -128459,CC1NC2(C(=O)N(Cc3ccccc3)c3ccccc32)C2C(=O)N(c3ccccc3)C(=O)C12,0,0.10650096,27664 -128460,COc1ccc(CCn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1,0,0.37945276,8005 -128469,COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1,0,0.51113635,3838 -128476,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NC2CCCC2)cn3C)CC1,0,0.16653937,23038 -128477,Cc1nc2ccc(S(=O)(=O)NC(C(=O)NCc3cccs3)C(C)C)cc2s1,0,0.15533279,24064 -128478,CCOC(=O)C1CCCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)C1,0,0.19426239,20544 -128479,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)sc2c1,0,0.38322717,7854 -128480,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCCc2ccccc21,0,0.35229453,9272 -128483,CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)CC1,0,0.08865755,28524 -128484,Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1,0,0.13293266,25930 -128486,CS(=O)(=O)c1ccc2nc(NC(=O)C3C4C=CC(C4)C3C(=O)O)sc2c1,0,0.23500189,16927 -128488,COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O,0,0.8127532,241 -128494,O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,0,0.15510198,24079 -128498,O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1cc2ccccc2o1,0,0.46511558,5065 -128499,O=C(CSc1n[nH]c(=O)[nH]c1=O)NCC1CCCCC1,0,0.13705459,25606 -128500,O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccco1,0,0.3596784,8910 -128502,O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nccs1,0,0.15043786,24512 -128505,CCOC(=O)C1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1,0,0.3119941,11425 -128515,O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0,0.18908475,21018 -128535,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C,0,0.38293326,7867 -128540,CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1C2c1cccs1,0,0.045064393,29479 -128549,COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)ncn3n2)cc1,0,0.5608452,2824 -128551,Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21,0,0.11660276,27045 -128560,O=C(CSc1n[nH]c(=O)[nH]c1=O)N1CCCCCC1,0,0.06494986,29210 -128563,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1,0,0.400649,7129 -128566,Cc1c(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C,0,0.14547424,24937 -128567,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.1619902,23433 -128570,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1,0,0.14052229,25334 -128572,CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1,0,0.2888172,12873 -128576,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)c1cccnc1,0,0.106931284,27639 -128592,COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1,0,0.26701388,14482 -128603,S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C=C/c1ccco1,0,0.17543456,22263 -128607,Cc1cn2c(N)c(/C=C3\C=Nc4ccccc43)c(=O)nc2s1,0,0.60727596,2041 -128608,CC(/C=C1\SC(=Nc2cccnc2)NC1=O)=C\c1ccccc1,0,0.6479501,1462 -128613,Cc1cc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)n[nH]1,0,0.35310602,9238 -128618,Cc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1,0,0.46180397,5171 -128633,CC1(C)Cc2c(sc3c2c(N)nc(=S)n3Cc2ccc(Br)cc2)CO1,0,0.6817756,1117 -128634,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn2ccc3ccccc3c2n1,1,0.9446824,23 -128639,Cn1c(=O)[nH]c2nnc(-c3ccc(Cl)c(Cl)c3)nc2c1=O,0,0.30189776,12036 -128640,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=NCCc1ccccc1,0,0.04229876,29496 -128641,O=C1OCc2cc(N=Nc3c(O)[nH]c(=O)[nH]c3=O)ccc21,0,0.5619677,2807 -128664,C=CCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21,0,0.105796054,27707 -128668,CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O,0,0.45356193,5409 -128676,O=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1cccnc1,0,0.28388697,13245 -128679,COC(=O)/C=C1\SC(N)=NC1=O,0,0.33316794,10200 -128681,C=CCn1c(O)c(C=Nc2ccc(CN3CCCCC3)cc2)c(=O)[nH]c1=S,0,0.21837212,18352 -128683,Cc1nc(Nc2ccc(O)cc2)c2c3c(sc2n1)CCCC3,0,0.54654235,3074 -128689,O=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O)c1ccncc1,0,0.264495,14654 -128690,CC(/C=C/C=C/c1ccccc1)=N/NC(=O)c1ccc2c(c1)OCCO2,0,0.6765732,1175 -128715,COc1ccc(-c2ccc(OC(=O)NC3CCS(=O)(=O)C3)cc2)cc1,0,0.29242635,12592 -128716,O=C1Nc2ccc3sc4ccccc4c3c2C1=O,0,0.60898584,2021 -128718,O=S(=O)(c1cccs1)N1CN(Cc2ccco2)c2nc3ccccc3nc21,0,0.393497,7412 -128743,O=C(O)CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O,0,0.16356392,23286 -128753,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc([N+](=O)[O-])o1,0,0.85237944,134 -128755,Nc1nonc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1,0,0.32577765,10606 -128762,Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1,0,0.47258565,4854 -128766,O=C1Nc2cc3c(cc2C1=O)sc1ccccc13,0,0.81088,247 -128769,O=c1[nH]c(CSc2ccccc2)nc2c1oc1ccccc12,0,0.5217518,3595 -128772,C/C(=N\NC(=O)CSc1nc(C)[nH]c1[N+](=O)[O-])c1ccc(F)cc1,0,0.28262174,13347 -128776,COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1,0,0.11395209,27232 -128779,CC(/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O)c1ccccc1,0,0.3650845,8642 -128780,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1,0,0.3482287,9446 -128781,COc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1cc2ccc3ccccc3c2[nH]1,0,0.57991105,2483 -128786,O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/CCc1ccccc1,0,0.26203537,14854 -128801,CCCCn1c(O)c(/C(C)=N/NC(=O)Nc2ccccc2)c(=O)[nH]c1=O,0,0.23029637,17314 -128812,CC1(NC(=S)Nc2ccc(NC(=S)NC3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1,0,0.3041394,11897 -128820,CCN1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(N)=O)C1,0,0.3550016,9140 -128832,O=c1[nH]c(-c2ccccc2)nnc1-c1ccccc1,0,0.2946053,12465 -128835,N#CCC(=O)N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12,0,0.61937785,1860 -128841,CCn1c2ccccc2c2cc(/C=N/n3c(-c4cc(C)[nH]n4)n[nH]c3=S)ccc21,0,0.35027376,9355 -128848,O=C(CC(=O)Nc1ccccc1C(=O)O)NNC(=O)Cc1ccccc1,0,0.0741199,29004 -128851,C/C(=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,0,0.13127483,26046 -128852,O=C(Cn1c(-c2ccccn2)nc2ccccc21)N/N=C/c1cccnc1,0,0.61647433,1901 -128853,O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1cccnc1,0,0.07936582,28850 -128883,O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1,0,0.47929764,4675 -128890,O=C1N=c2ccccc2=C1c1sc(=S)n(Cc2ccccc2Cl)c1O,1,0.53598726,3295 -128891,Cc1cc(=O)[nH]c2nnnn12,0,0.13293913,25929 -128897,O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12,0,0.04534866,29478 -128899,O=C1CC(c2cccs2)Cc2nc(NC(=O)C3CC3)ncc21,0,0.2730726,14025 -128911,Cc1cccc2[nH]c3c(N4CC=C(c5ccc(F)cc5)CC4)ncnc3c12,0,0.32888383,10431 -128924,CC(C)=NN1C(c2nonc2N)=NOC1(C)C,0,0.240976,16418 -128935,O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCc2[nH]c3ccccc3c2C1,0,0.21888001,18313 -128945,CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C,1,0.086512215,28592 -128953,COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O,0,0.46957752,4951 -128954,O=C(O)c1ccc(N2C(=O)CC(N3C(=O)/C(=C/c4ccc(Cl)cc4)SC3=S)C2=O)cc1,0,0.1663937,23049 -128964,O=C(N/N=C/c1cccc2nccnc12)c1ccccc1O,1,0.9026869,53 -128970,N#CCC(=O)N/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12,1,0.5141824,3773 -128991,COc1ccc2[nH]c(C(=O)NNC3OC(=O)c4c3ccc(OC)c4OC)cc2c1,0,0.6297438,1708 -129004,Cc1cc(=O)n2[nH]nnc2n1,0,0.18576816,21333 -129017,O=C(Nc1cc(=O)[nH]c2ncnn12)c1ccco1,0,0.24949397,15788 -129035,Cc1ccsc1/C=N/NC(=O)Cc1cc(=O)[nH][nH]1,0,0.4509861,5485 -129063,Cc1ccc(S(=O)(=O)N/N=C/c2cccc3nccnc23)cc1,0,0.5693823,2674 -129076,Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cccnc2)c1Cl,0,0.61606884,1906 -129082,Oc1[nH]c2ccc(Br)cc2c1N=Nc1nn[nH]n1,0,0.39018685,7549 -129085,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc(C(=O)O)cc1,0,0.22051856,18155 -129098,O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccccn1,0,0.7059638,884 -129099,O=C(/C=C/c1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O,1,0.61886615,1868 -129112,COc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(N)=NC3=O)c3ccccc32)cc1,0,0.79918736,285 -129114,O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ccccc2c1,0,0.389266,7603 -129115,O=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0,0.35279277,9249 -129136,O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1,0,0.31724674,11124 -129138,CCC12CSc3nc(Cl)ccc3N1C(=O)C(=O)N2C,0,0.38986522,7562 -129148,COc1ccc(OC)c(-n2c(O)c(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=S)c1,0,0.45722368,5294 -129152,O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1,0,0.4234692,6285 -129154,CCOc1ccc2nc(COC(=O)c3ccncc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1,0,0.7044209,896 -129156,Cc1cccn2c(=O)c(/C=C3\SC(=S)NC3=O)c(NCCCN3CCOCC3)nc12,0,0.53868943,3249 -129163,O=C1CS/C(=N/N=C/c2ccncc2)N1,0,0.3142163,11293 -129171,O=C1N=c2ccccc2=C1c1sc(=S)n(-c2ccc(O)cc2)c1O,0,0.5199095,3651 -129178,Cc1ccccc1-n1c([O-])c([C@@H](c2cc[nH+]cc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.2387688,16603 -129186,CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(=O)[nH]c2c1,0,0.43112457,6044 -129219,CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,0,0.36731225,8543 -129231,COc1ccc(NC(=O)CCC(=O)N/N=C/c2cn(C)nc2C)cc1,0,0.42482337,6238 -129236,CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)n1,0,0.6748133,1188 -129242,O=C(N=Nc1c(O)[nH]c2ccccc12)c1cc(-c2cccs2)[nH]n1,0,0.4584512,5270 -129263,C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2nccnc12,0,0.78201604,375 -129265,O=c1c2c3c(sc2nc(N2CCNCC2)n1CCc1ccccc1)CCCCC3,0,0.47194907,4881 -129266,O=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1,0,0.42189166,6346 -129273,O=C(NNc1nc2ccccc2o1)c1ccccc1,0,0.34354016,9644 -129279,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1,0,0.5600175,2831 -129280,O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccco1,0,0.33888498,9893 -129282,O=C1CS/C(=N/N=C/c2c[nH]c3ccccc23)N1,0,0.6007803,2138 -129286,CCCCCCNC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[C@H]1CN2C(=NC[C@H]2C)N1CC1CCC1,0,0.20514871,19530 -129290,COc1cccc(CCN2C(=O)C(=O)N([C@@H](CNCc3ccccc3)Cc3ccccc3F)C[C@@H]2C(C)(C)C)c1,0,0.28244883,13365 -129295,CCCCCCNC(=O)N[C@@H](C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccccc2)N1CCc1cccc(OC)c1)C(C)C,0,0.24385834,16206 -129304,COc1ccc(NS(=O)(=O)c2ccc(-c3n[nH]c(=S)n3Cc3ccccc3)cc2)cc1,0,0.40555012,6943 -129305,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1,0,0.7358596,654 -129306,Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1,0,0.068279,29133 -129314,O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc(F)cc1,0,0.15093394,24458 -129317,O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCCC1,0,0.20198177,19825 -129320,O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,1,0.5046152,3992 -129322,O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1)N1CCOCC1,0,0.2067048,19385 -129337,COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1OC,0,0.21635237,18520 -129338,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccn1)C1CCCCC1,0,0.15402527,24190 -129348,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2c(s1)CCC2,0,0.42358243,6277 -129371,CN(C(=O)c1cccs1)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1,0,0.13970645,25418 -129372,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)C1COc2ccccc2O1,0,0.22850339,17479 -129373,O=S(=O)(c1cccc(-c2n[nH]c(=S)o2)c1)N1CCOCC1,0,0.18033153,21826 -129376,CCc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2ccncc2)cc1,0,0.14968511,24579 -129383,Cc1ccc(-n2cccc2C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.3482232,9447 -129385,CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)ccc1Cl,0,0.13137288,26040 -129402,CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1,0,0.2901947,12762 -129404,CN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21,0,0.27438906,13920 -129408,O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccccc1C(=O)c1ccccc1,0,0.16616589,23068 -129410,COc1ccccc1NS(=O)(=O)c1cccc(-n2c(O)c(C=Nc3ccccc3C(=O)O)c3ccccc3c2=O)c1,0,0.09879076,28064 -129422,CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[nH]c2=O)c1,0,0.2312982,17220 -129431,O=C(CSc1ncccc1C(=O)O)NC1CCCCCCC1,0,0.062386703,29254 -129444,CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCCCC2)c1,0,0.14833413,24698 -129463,O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1)c1ccc(Cl)cc1,0,0.38495392,7777 -129471,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC(=O)c1ccco1,0,0.23418505,16994 -129479,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1CC(C)OC(C)C1,0,0.19769037,20215 -129491,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccco1,0,0.15765502,23831 -129493,O=C(COc1ncnc2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24609816,16042 -129507,O=C(OCC(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,0,0.076485656,28937 -129512,COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCCCC1,0,0.26079312,14960 -129514,O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.120669976,26781 -129532,CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCC3)ccc21,0,0.10344426,27828 -129534,CCOC(=O)Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1,0,0.1895435,20982 -129536,O=C(NC1CCCC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.109181345,27512 -129541,Cc1oc(-c2cccs2)nc1CS(=O)CC(=O)NCCCN1CC(C)CC(C)C1,0,0.099340744,28035 -129547,COc1ccc(-c2nc(CS(=O)CC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC,0,0.2237323,17866 -129548,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)c1,0,0.06188892,29273 -129549,Cc1c(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.10270045,27874 -129553,CCN1CCCC1CNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C,0,0.12534943,26453 -129558,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1,0,0.12165901,26715 -129560,Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1,0,0.27690694,13751 -129570,COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1,0,0.11187751,27365 -129572,Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)NCc3cccnc3)c3ccccc3)ccc2n(C)c1=O,0,0.047539517,29462 -129573,O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O,0,0.47649148,4753 -129574,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc21,0,0.34185034,9741 -129575,CC1CCCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)CS3=O)C1C,0,0.2896386,12800 -129579,COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)N5CCCCC5)CC4)cc(C)nc23)cc1OC,0,0.54493296,3110 -129582,Cn1c(=O)cc(OCCCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21,0,0.29399166,12505 -129583,CN(CC(=O)N1CCN(C2CCCCC2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.10141684,27935 -129584,O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1,0,0.3193245,11005 -129587,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2000732,20004 -129590,CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21,0,0.3299659,10357 -129599,Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1,0,0.20286947,19738 -129602,COc1cc2[nH]c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC,0,0.16909838,22808 -129603,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.2000851,20000 -129604,CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O,0,0.28853795,12891 -129610,O=C(NCCN1CCCC1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.32006323,10951 -129611,O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.30715904,11707 -129617,COc1cccc(C(CC(=O)NCc2ccco2)NS(=O)(=O)c2ccc(C)cc2)c1OC,0,0.30927855,11574 -129620,O=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2,0,0.17733827,22093 -129621,O=C(c1ccccn1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.16855906,22852 -129623,CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1,0,0.13084383,26078 -129624,COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,0,0.21414071,18721 -129626,CC(=O)c1nnn(-c2nc(N3CCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1C,0,0.49414265,4264 -129628,COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC,0,0.32122213,10873 -129630,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2)cc1,0,0.08068905,28799 -129632,Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)n1,0,0.18637468,21272 -129635,O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccccc2)CC1,0,0.33234116,10246 -129636,COc1cccc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12,0,0.23784153,16690 -129637,COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C1=O,0,0.26665547,14511 -129641,COc1ccc(C(CC(=O)NCCCN2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.22588725,17687 -129644,CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21,0,0.3496984,9377 -129646,Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1,1,0.5835538,2409 -129653,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.19246162,20722 -129654,CCN1CCN(CCCNC(=O)C2c3ccccc3C(=O)N(C)C2c2ccc(OC)cc2)CC1,0,0.24752627,15932 -129668,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cc1cccs1,0,0.17397057,22380 -129669,CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.14436693,25024 -129670,O=C(c1ccc(=O)[nH]c1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.10804519,27584 -129671,CC(=O)NCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.18901934,21023 -129673,CCN1CCCC1CNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1,0,0.23299499,17085 -129675,COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1,0,0.15091617,24459 -129678,CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1,0,0.12195651,26702 -129679,CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1,0,0.10102778,27952 -129681,CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)CC1,0,0.17014104,22720 -129685,Cc1nc2ccccc2c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,0,0.60499233,2075 -129688,COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c3ccccc3)nc2c1,0,0.19196744,20763 -129690,CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.3545753,9175 -129691,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(C(=O)c2ccco2)CC1,0,0.21174197,18951 -129701,Cc1c(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,0,0.25009826,15736 -129704,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.20455076,19587 -129726,O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.29212207,12619 -129732,O=C1CCCC2=C1C(c1cccc(Br)c1)n1nc(-c3ccco3)nc1N2,0,0.23974006,16518 -129734,O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N(CCc1ccccc1)Cc1ccccc1,0,0.18554379,21352 -129735,Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)sc2c1,0,0.24546732,16083 -129737,CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.16807775,22897 -129742,Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,0,0.51721495,3706 -129748,Cc1csc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)n1,0,0.13014261,26122 -129754,COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.27326584,14016 -129760,CCN1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1,0,0.07455523,28994 -129761,CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2,0,0.14857727,24675 -129766,Cc1c(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.13287549,25931 -129768,Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)ccc2n(C)c1=O,0,0.09998337,28000 -129769,CN(CC(=O)NC1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.16622347,23065 -129770,CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1,0,0.3809493,7937 -129772,CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21,0,0.23450878,16972 -129775,CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3,0,0.361521,8845 -129779,CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1,0,0.19038805,20916 -129781,CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cccnc1,0,0.23812202,16661 -129782,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,0,0.0874609,28556 -129783,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1)NCc1ccco1,0,0.14735678,24772 -129784,CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2cc1OCC,0,0.19064422,20888 -129785,CCOC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1Cc1ccco1,0,0.25670624,15264 -129786,CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCc4ccco4)nc32)cc1,0,0.13859339,25507 -129787,O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCC2(CC1)OCCO2,0,0.2712426,14148 -129789,Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.26430646,14667 -129793,CC(NC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)c1ccc2c(c1)OCCO2,0,0.34018385,9838 -129800,O=C(CCCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCc1ccco1,0,0.19607118,20366 -129808,O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCC1CCCO1,0,0.14342234,25099 -129812,CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1,0,0.21041304,19083 -129815,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1,0,0.15363894,24234 -129820,CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1,0,0.15357023,24240 -129824,O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1,0,0.10883789,27531 -129826,Cc1cc(C(=O)NCCCN2CCN(C3CCCCC3)CC2)n(-c2ccccc2)n1,0,0.039633702,29511 -129831,COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC,0,0.15900683,23716 -129832,COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCOCC3)c(=O)c2cc1OC,0,0.13915229,25460 -129833,COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCCC3=O)c(=O)c2cc1OC,0,0.0919532,28389 -129837,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1,0,0.07274171,29037 -129842,COc1ccc(CCNC(=O)CCCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,0,0.11227614,27334 -129843,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)n[nH]1,0,0.20835564,19262 -129845,O=C(CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O)NCCc1ccccc1,0,0.13417354,25836 -129846,COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC,0,0.17833006,22016 -129849,O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccc(N2CCOCC2)cc1,0,0.19945385,20058 -129850,COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(O)cc2)cc1OC,0,0.45867074,5262 -129854,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCCn1ccnc1,0,0.21778905,18397 -129859,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1,0,0.3405488,9820 -129873,NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12,0,0.10016831,27993 -129876,CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2,0,0.21738832,18431 -129879,O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12,0,0.15145941,24415 -129881,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19776326,20210 -129882,CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.16053408,23579 -129885,O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.21832907,18359 -129888,O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1,0,0.26450273,14653 -129889,COc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1,0,0.1905587,20897 -129891,CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC(C)c4ccc5c(c4)OCCO5)c3C2=O)CC1,0,0.35289314,9246 -129896,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.24439098,16157 -129900,COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1,0,0.2206803,18139 -129904,Cn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.30607688,11769 -129909,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2830345,13319 -129914,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccccn2)CC1,0,0.15831576,23774 -129917,CCn1cc(C(=O)NCC2COc3ccccc3O2)c2cc(OC)c(OC)cc2c1=O,0,0.26937532,14289 -129919,CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.30183336,12042 -129921,CCOc1cc(N2C(=O)CC3CS(=O)(=O)CC32)c(OCC)cc1NC(=O)c1ccccc1,0,0.22522476,17735 -129922,Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,0,0.42147598,6357 -129925,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.41200912,6708 -129940,COc1ccccc1N1CCN(C(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,0,0.06926049,29116 -129944,O=C(CCCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1,0,0.15668136,23935 -129945,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1,0,0.17523618,22272 -129946,CN(CC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)S(=O)(=O)c1cccc2nsnc12,0,0.15702865,23901 -129953,C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1,0,0.081764765,28759 -129965,CN(Cc1ccco1)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.22855467,17470 -129968,O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.13094015,26069 -129982,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.11421516,27214 -129983,O=C(NCCN1CCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.33794296,9940 -129984,CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1,0,0.11464508,27185 -130010,COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OC(=O)c1cccs1,0,0.14061235,25330 -130011,COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC1CCCCC1,0,0.36348522,8744 -130012,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.16284837,23354 -130015,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cccc2ccccc12,0,0.30428886,11887 -130021,CCC1=C(OC(=O)N(CC)CC)N2C(=O)OC(=NCCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12,0,0.15354289,24245 -130023,COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1CC1CC1,0,0.3477909,9465 -130024,CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C1=O,0,0.2192621,18272 -130028,Clc1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1,0,0.27009684,14235 -130029,N#Cc1ccc(C23CC4(C2)[C@H](CN(P(=O)(c2ccccc2)c2ccccc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1,0,0.44580716,5629 -130039,FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1,0,0.41774788,6490 -130045,Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1,0,0.30738863,11697 -130080,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,0,0.41110834,6741 -130090,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12,0,0.23965608,16526 -130091,C/C=C1/CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3n(C)c2ccccc12,0,0.2755604,13844 -130093,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,0,0.33792543,9941 -130097,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2,0,0.46860364,4973 -130098,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,0,0.2770876,13738 -130103,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(C)=O)ccc1O,0,0.42728448,6153 -130104,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,0,0.30444294,11876 -130105,COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O,0,0.57280105,2618 -130109,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1,0,0.6129725,1953 -130136,O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1,0,0.17669873,22147 -130140,O=C(NC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1,0,0.14020824,25363 -130150,S=C1NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12,0,0.26445568,14656 -130152,NCCCC[C@H]1CNC(=S)N1CC1(c2ccccc2)CC1,0,0.1869679,21230 -130177,NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1,0,0.09921207,28044 -130202,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C1OC2[C@@H](C)[C@H]1C,0,0.780091,384 -130206,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,1,0.77849174,390 -130207,C[N+]1([O-])[C@@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4,0,0.6938534,995 -130212,C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)CC(=O)O[C@@H]1C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]3OC(=O)C(=C)[C@H]13)C[C@@H](C)[C@H]1C=CC(=O)[C@]12C,0,0.30363232,11924 -130214,O=C1C=Cc2ccccc2/C1=C/c1[nH]c(=O)[nH]c1O,0,0.6314497,1683 -130217,COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O,0,0.3501339,9359 -130218,O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1,1,0.3135605,11334 -130224,COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc4c(cc3C1C2)OCO4,0,0.5577641,2880 -130230,C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C,0,0.40536764,6954 -130233,CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C,0,0.32398784,10705 -130238,COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C,0,0.76900846,441 -130239,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,0,0.45279133,5433 -130240,C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3,0,0.30462334,11858 -130242,COc1ccc2c(c1)CC1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],0,0.5187858,3676 -130244,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1([O-])CC2,0,0.48259714,4579 -130245,CC1(C)C(=O)CC[C@]2(C)C3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12,0,0.29052037,12738 -130265,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O,0,0.36550757,8621 -130281,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O,0,0.2137626,18757 -130282,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC1CC1,0,0.20297635,19725 -130285,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC3)C=C2C1=O,0,0.20834744,19263 -130287,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1,0,0.3485548,9423 -130289,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.24426445,16171 -130290,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccco1,0,0.2570593,15243 -130292,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccccc1,0,0.2646946,14644 -130293,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccc(Cl)nc4)C(=O)C3=CO2)cc1,0,0.6910202,1021 -130295,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3ccccc3)C=C2C1=O,0,0.27338198,14005 -130296,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3ccccn3)C=C2C1=O,0,0.2622513,14837 -130297,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.29128295,12682 -130298,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CC1,0,0.23800667,16674 -130299,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1,0,0.24604794,16044 -130300,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CC3)C=C2C1=O,0,0.20834744,19264 -130302,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O,0,0.21432078,18708 -130305,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1,0,0.21630184,18525 -130306,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccco1,0,0.24179535,16354 -130308,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.2937287,12518 -130309,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1,0,0.23704009,16748 -130310,COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.27406156,13952 -130314,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.25619563,15310 -130316,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1,0,0.3465059,9522 -130317,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.2498977,15749 -130322,CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.35667846,9058 -130323,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCN1CCOCC1,0,0.20026202,19985 -130325,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.2775441,13696 -130326,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1,0,0.33097064,10319 -130328,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCc1c[nH]c2ccccc12,0,0.3964753,7303 -130329,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCN1CCOCC1,0,0.26042935,14983 -130330,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1,0,0.27201182,14099 -130336,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.25808653,15165 -130338,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.18729423,21194 -130342,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O,0,0.30981705,11551 -130344,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O,0,0.30981705,11552 -130345,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O,0,0.22223443,18005 -130349,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccco3)C=C2C1=O,0,0.2398432,16514 -130351,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.34823355,9445 -130352,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O,0,0.35382614,9216 -130353,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCCC3)C=C2C1=O,0,0.4454553,5639 -130358,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCCC3)C=C2C1=O,0,0.3042856,11888 -130360,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC3CC3)C=C2C1=O,0,0.15849991,23757 -130364,CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCC1,0,0.27201182,14100 -130368,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1,0,0.6399739,1562 -130372,CCCCc1cc2c(cn1)=C(OC(=O)c1cnc3ccccc3n1)C(C)(OC(=O)CC)C(=O)C=2,0,0.28624678,13077 -130373,CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O,0,0.18353885,21543 -130375,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccco1,0,0.54020315,3207 -130376,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCN1CCOCC1,0,0.52349883,3564 -130377,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2,0,0.4599479,5225 -130379,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccccc1,0,0.55086553,2999 -130380,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCCC1,0,0.539674,3225 -130382,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1,0,0.48619318,4493 -130383,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1ccccn1,0,0.24425472,16174 -130405,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1,0,0.332259,10252 -130406,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N=C3N1,0,0.30526906,11823 -130415,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1,0,0.32972857,10377 -130419,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1,0,0.37440732,8222 -130422,COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.16711439,22995 -130423,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C3CCCN3C=C2C1=O,0,0.25548935,15353 -130433,CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CC1,0,0.54377705,3140 -130434,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCCC1,0,0.22521979,17737 -130436,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O,0,0.5217367,3597 -130444,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCC3)C=C2C1=O,0,0.4454553,5640 -130445,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O,0,0.375913,8153 -130448,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.300486,12115 -130451,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC1CC1,0,0.19903374,20099 -130452,COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CC1,0,0.23358299,17039 -130455,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3ccccn3)C=C2C1=O,0,0.5517529,2987 -130456,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O,0,0.46800393,4987 -130457,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccco3)C=C2C1=O,0,0.48638973,4486 -130461,CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CC3)C=C2C1=O,0,0.42856666,6120 -130468,C(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.49001214,4399 -130470,COc1cc(NC(=O)c2cc(C)on2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.5172798,3704 -130471,COc1ccc(-c2cc(C(=O)Nc3cc(OC)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)[nH]n2)cc1,0,0.6199368,1849 -130473,COc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.56458676,2763 -130479,Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1,0,0.4961164,4202 -130484,COc1cc(NC(=O)N2CCNC2=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,1,0.31460345,11273 -130485,COc1cc(NC(=O)c2cnc(N)o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.5455134,3094 -130496,COc1cc(NC(=O)c2ccnnc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.26808262,14388 -130499,Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc(C(F)(F)F)c2)cn1,0,0.32955438,10389 -130502,COc1cc(NC(=O)c2cc3cccc(OC)c3o2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,0,0.59733784,2181 -130507,O=c1[nH]c(=S)n(C2CC2)c(O)c1C=Nc1ccc2c(c1)OCO2,0,0.10058395,27976 -130515,COC(=O)/C=c1\[nH]c2nnc(C)n2c1=O,0,0.20526506,19520 -130526,O=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,0,0.08247691,28741 -130536,CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1,0,0.18844675,21078 -130537,Cc1nccn1CC(=O)N/N=C/c1c[nH]c2ccccc12,0,0.5679302,2703 -130545,Cc1c(-c2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3F)o2)cccc1[N+](=O)[O-],0,0.6083807,2029 -130559,Cc1ccc(N2C(=O)CC(Nc3cccc4ccccc34)C2=O)cc1,0,0.46730828,5006 -130570,Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(COc2ccc3ccccc3c2)O1,0,0.36290157,8778 -130576,CSc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CN(C)CC3,0,0.19707888,20266 -130578,COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O,0,0.398743,7213 -130587,COC(=O)c1ccc(COc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2OC)o1,0,0.3080167,11652 -130591,Cc1c(C#N)c(O)n(CCO)c(=O)c1N=Nc1ccc2c(c1)COC2=O,0,0.6335676,1652 -130603,O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NCc1ccc2c(c1)OCO2,0,0.15979011,23645 -130636,NC(=O)N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl,0,0.52382857,3555 -130637,COc1cc(C(=O)NC(=S)NNC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.50454134,3995 -130648,Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccccc1)CN=3)C(=O)N2,0,0.545354,3102 -130656,O=C1CC(Nc2cc(=O)[nH]c(=O)[nH]2)C(=O)N1c1ccccc1Cl,0,0.3127546,11380 -130665,O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21,0,0.71877164,781 -130672,O=C(O)c1ccc(-n2cccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1,0,0.3932366,7424 -130675,NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)o2)cc1,0,0.725973,723 -130680,O=C(CCN1CCCCC1)N/N=C/c1c[nH]c2ccccc12,0,0.41506007,6583 -130695,Cc1nc2c3c(sc2c(=O)[nH]1)NC(=O)CC3c1ccccc1Cl,0,0.68549895,1089 -130711,[N-]=C=C1C(=O)NC(=O)C([n+]2ccc(-c3ccncc3)cc2)C1c1ccccc1C(F)(F)F,0,0.5967564,2189 -130714,Cc1nc(S/C(C(=O)O)=C2/C(=O)Nc3ccccc32)n[nH]1,0,0.48707193,4469 -130715,O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1,0,0.49935627,4118 -130717,COc1ccc([C@H]2C(C#N)=C([S-])N[C@](C)(O)[C@@H]2[n+]2ccccc2)cc1,0,0.21287487,18842 -130730,COc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2,0,0.3516868,9298 -130731,CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C1=O,0,0.21512283,18634 -130738,O=C(NCc1ccncc1)C(=O)Nc1nccs1,0,0.14594598,24898 -130749,O=c1nc(N/N=C/c2c[nH]c3ccccc23)cn[nH]1,0,0.7258006,726 -130752,CCn1c(O)c(/C=N/N=C/c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21,0,0.7055913,888 -130759,O=C(NN1C(=O)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(F)cc1)c1ccccc1,0,0.26787463,14405 -130781,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2,0,0.4288763,6109 -130787,COc1ccc(C(=O)NNC(=O)C2CCCN(C3CC(=O)N(c4ccccc4)C3=O)C2)cc1,0,0.18179035,21686 -130795,COc1ccc(/C=C2/C(=N)N3C(=NC2=O)Sc2cc(S(C)(=O)=O)ccc23)cc1OC,0,0.32073364,10907 -130808,C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2ncccc2c1,0,0.8116152,245 -130820,Cc1ccc(-c2[nH]c3cc(C(=O)NCCCn4ccnc4)ccc3c(=O)c2O)cc1,0,0.51177466,3825 -130829,O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0,0.31823298,11068 -130831,COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccoc1C,0,0.10027965,27987 -130837,Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC(C)(C)C)c3ccncc3)n2)o1,0,0.11697052,27018 -130841,Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.12433186,26542 -130843,CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1,0,0.12080769,26775 -130846,COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1,0,0.37895387,8028 -130855,O=C(Nc1ccccc1)NC1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1,0,0.14683853,24825 -130856,O=C(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1)Nc1ccc2c(c1)OCO2,0,0.09196823,28384 -130860,O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1,0,0.08799587,28539 -130869,Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1,0,0.2431112,16268 -130870,O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1,0,0.38546106,7755 -130874,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1,0,0.11205362,27351 -130882,O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)N1CCN(c2ccccc2F)CC1,0,0.2893092,12828 -130884,O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,0,0.24648453,16005 -130887,O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1,0,0.10460787,27772 -130913,Nc1nnn(CC(=O)N/N=C/c2ccncc2)n1,0,0.3284371,10458 -130917,CC1Cc2cc(/C=C3/SC(N4CCC(C(N)=O)CC4)=NC3=O)ccc2O1,1,0.38125995,7926 -130919,COc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1,0,0.16111657,23519 -130920,CN1C2=CC=CC=CC2=[N+](C)C12C([N+](=O)[O-])=CC([N+](=O)[O-])=CC2=[N+]([O-])[O-],1,0.46250314,5147 -130922,Cc1ccc(-c2[nH][nH]c(=O)c(=O)c2N=Nc2ccccc2)cc1,0,0.5413116,3190 -130924,O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccncc1,0,0.18610887,21304 -130933,Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc3ccccc23)s1,0,0.20326331,19692 -130937,O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1,0,0.3107078,11498 -130943,COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CCC(=O)NCc1ccco1,0,0.19714358,20254 -130944,O=C(NCC(=O)N(CCN1CCOCC1)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0,0.10130945,27939 -130947,O=C(Cn1nnc(-c2cc(Cl)ccc2-n2cnnn2)n1)N1CCCc2ccccc21,0,0.21156031,18965 -130949,COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC(=O)O,0,0.39032707,7543 -130957,O=C(CC1NC(=S)NC1=O)c1ccc(Cl)cc1,0,0.25709826,15239 -130965,CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]c(=S)[nH]c4c23)CO1,0,0.6485034,1457 -130967,O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCOCC1,0,0.30007222,12150 -130971,O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc12,0,0.39151207,7494 -130972,O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccnc1,0,0.45296308,5427 -130982,Cn1cnc(Sc2ncnc3nc[nH]c23)c1[N+](=O)[O-],0,0.5165102,3718 -130985,CCn1nc(C)c(/C=N/NC(=O)Cn2nnnc2N)c1C,0,0.30338717,11938 -131004,COc1ccc(Cn2c(-c3ccco3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,0,0.27936497,13556 -131031,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccncc2)C3=O)cc1,0,0.23256947,17130 -131039,O=c1cnnc(N/N=C/c2ccc3c(c2)OCO3)[nH]1,0,0.20718014,19340 -131052,Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1,0,0.41660133,6539 -131055,O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)N1CCc2ccccc21,0,0.16073775,23559 -131064,O=C(NC1CCCCC1)c1ccc(-n2cnnn2)cc1,0,0.22448866,17799 -131067,Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O,0,0.34089175,9802 -131080,Cn1c(=O)oc2cc(S(=O)(=O)NCc3cccnc3)ccc21,0,0.26045814,14981 -131084,O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1,0,0.2999043,12164 -131089,O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1cccs1,0,0.31938344,10998 -131090,Cc1csc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)c(C)c2)n1,0,0.36688486,8559 -131098,COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1,0,0.12593357,26412 -131100,O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)OCO2,0,0.3791623,8020 -131101,CCCNC(=O)c1ccc2c(=O)c(O)c(-c3ccsc3)[nH]c2c1,0,0.531541,3378 -131104,O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2,0,0.09824311,28095 -131106,Cc1ccccc1-n1c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.36361846,8733 -131107,COc1ccc2[nH]c(C)c(C(=O)CN(C)CC3OCCO3)c2c1,0,0.29021412,12759 -131108,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1,0,0.59522986,2209 -131109,Cc1cnc(NC(=O)c2sc(Nc3ccccc3)nc2N)o1,0,0.542062,3170 -131113,O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCO3)c1ccncc1,0,0.5620992,2804 -131114,NC(=S)N/N=C1\CC(c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21,0,0.63587266,1621 -131116,CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1,0,0.27971637,13535 -131117,Nc1c(Cl)ncnc1N/N=C/c1cccnc1,0,0.33246124,10238 -131120,O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1,0,0.2195066,18244 -131124,Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1,0,0.32680005,10552 -131130,COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3cccnc3)nc3ccccc3c2=O)cc1,0,0.19374661,20590 -131136,Cn1ncc2c(c(SCc3ccc(Cl)cc3Cl)nn2C)c1=O,0,0.33680236,10003 -131148,Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1,0,0.26753798,14436 -131168,O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccco1,0,0.35107592,9322 -131193,Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1,0,0.3892247,7606 -131200,COc1ccc(OCC(O)CNC(=O)Nc2cccc3ccccc23)cc1,0,0.425237,6224 -131218,O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1ccc(F)cc1,0,0.55612445,2913 -131221,CC(C)N(Cc1ccccc1)C(=O)c1ccc2nsnc2c1,0,0.2354762,16881 -131232,Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccc(F)cc3)c(N)c12,1,0.7418263,615 -131242,C=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S,0,0.08953907,28482 -131246,Cc1[nH]c(C)c2c(=O)[nH]ncc12,0,0.40273318,7057 -131250,Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)no1,0,0.33713064,9981 -131254,Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)no1,0,0.37606806,8142 -131256,CN1CCN(C(=O)c2ccc(-c3cccs3)s2)CC1,0,0.18419054,21484 -131258,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCCC2)s1,0,0.3129506,11362 -131261,CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCC2)s1,0,0.3129506,11363 -131264,O=C(NCC1CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.36963055,8425 -131278,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCO2,0,0.24806266,15888 -131281,O=S(=O)(c1cccc(F)c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1,0,0.43164483,6029 -131288,COc1ccccc1C1CCN(C(=O)c2cnn(-c3ccccc3)c2C)CC1,0,0.49417552,4260 -131294,CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1,0,0.2355291,16874 -131300,O=C(Nc1cccnc1N1CCOCC1)c1cccs1,0,0.21340317,18788 -131306,Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1cccc2ccccc12,0,0.6782231,1154 -131316,O=C(CSc1cccs1)Nc1ccc(Cl)cc1,0,0.26641273,14527 -131322,Cc1nccc(-c2cccc(NC(=O)c3ccccc3Cl)c2)n1,0,0.4444355,5673 -131325,N#C/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1,0,0.45479736,5376 -131333,CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)c2ccc(OC)cc2)C1,0,0.6429471,1521 -131334,O=C(Nc1nnc(C2CC2)s1)c1cccnc1Oc1ccc(Cl)cc1,0,0.38078454,7947 -131336,CSc1nc(C)nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)n1,0,0.4281224,6134 -131342,COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)c1ccccn1,0,0.30258578,11987 -131348,O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1,0,0.22609918,17668 -131349,CSc1sc(C(=O)N2CCOCC2)c(-c2cccs2)c1C#N,0,0.18427952,21471 -131350,CSc1sc(C(=O)N2CCCCC2)c(-c2cccs2)c1C#N,0,0.34726757,9482 -131354,N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1,0,0.40164715,7092 -131363,CC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1,0,0.4636108,5105 -131374,O=C(O)CC1(CC(=O)NCc2csc(-c3cccs3)n2)CCCCC1,0,0.098042734,28106 -131382,Cc1nn(-c2ccccc2)nc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1,0,0.5636239,2782 -131384,Cn1c(=O)c2c(O)c(C=NCc3ccccc3)c(=O)n(C)c2n(C)c1=O,0,0.116817646,27034 -131395,Cc1cc(C)n2ncc(/C(N)=N/OC(=O)c3ccccc3F)c2n1,0,0.35801303,8999 -131399,Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)no1,0,0.40294647,7050 -131403,COCc1cc(=O)[nH]c(-c2csc(C)n2)n1,0,0.22824767,17493 -131408,O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC1CCCCC1,0,0.15579699,24013 -131411,O=C(NNC(=S)NC1CC2C=CC1C2)c1ccncc1,0,0.28765416,12962 -131427,Cc1noc(C)c1NC(=O)NCCN1CCN(Cc2ccccc2)CC1,0,0.15918115,23696 -131432,O=C(NCc1ccco1)c1ccc2c(c1)CCO2,0,0.30257368,11989 -131443,Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2,0,0.36438113,8678 -131458,CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1,0,0.1457777,24906 -131466,Cc1cc(C)c2cc(C(=O)N(C)C3CCN(C)CC3)[nH]c2c1,0,0.34703788,9496 -131472,Cc1cn(CCC(=O)Nc2ccccc2N2CCOCC2)c2ccccc12,0,0.39612675,7317 -131485,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=S(C)(=O)c1ccccc1,0,0.5741122,2585 -131488,Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)CC1,0,0.30467427,11855 -131491,CC(=O)Nc1cccc(OCCCNC(=O)C2CCC2)c1,0,0.14215477,25198 -131492,Cc1c(C(=O)N(Cc2ccccc2)Cc2cccnc2)cnn1-c1ccc(F)cc1,0,0.3596388,8915 -131495,COc1cccc2c1c(NC(=O)c1cc(C)on1)nn2C,0,0.32343754,10753 -131496,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCN1CCNC1=O,0,0.28693932,13020 -131502,Cc1cnc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cn1,0,0.23232456,17151 -131504,O=C(NCCN1CCCCC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.32108298,10884 -131505,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1,0,0.4469444,5596 -131506,Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1,0,0.3590456,8952 -131515,c1ccc(-c2ccc(-c3ccccn3)s2)nc1,0,0.45471624,5380 -131519,O=C(c1ccccc1)c1ccc2c(c1)OCCCO2,0,0.46961632,4948 -131522,O=c1cc(CSCc2ccc(Cl)cc2)[nH]c(=O)[nH]1,0,0.19855332,20144 -131525,C=CCn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O,0,0.39980942,7170 -131543,O=C(NNC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2,0,0.45758262,5285 -131544,CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(O)C1c1ccc(C)cc1,0,0.30797383,11655 -131552,CN(C)/C=C1\N=C(c2cccnc2Oc2ccc(Cl)cc2)OC1=O,0,0.7756247,406 -131554,Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12,0,0.47964922,4666 -131566,Cc1cc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2nn1,0,0.2701175,14233 -131571,O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCCO2,0,0.26270774,14799 -131572,Cc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1,0,0.5026611,4035 -131580,N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1OC2,1,0.7567919,522 -131588,CC(=O)Nc1cccc(OCCCNC(=O)c2cccc3ccccc23)c1,0,0.3292005,10410 -131592,Cc1cc(C)c2cc(C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)[nH]c2c1,0,0.55593187,2914 -131595,O=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1,0,0.18057545,21798 -131596,O=C(O)CC1(CC(=O)NCc2cc(F)cc3c2OCOC3)CCCCC1,0,0.17536648,22267 -131597,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCOCC1,0,0.09872468,28068 -131600,O=S(=O)(Cc1noc(-c2ccccc2Cl)n1)c1ccccn1,0,0.39824238,7234 -131609,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCC1,0,0.24836713,15866 -131612,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccco1,0,0.30766153,11677 -131613,COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCOCC1,0,0.24830855,15873 -131614,COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)o1,0,0.15257885,24318 -131617,O=C(O)CC1(CC(=O)NCc2ccncc2)CCCCC1,0,0.09291319,28342 -131623,O=C(c1ncc[nH]1)c1cccs1,0,0.22409835,17835 -131627,O=C(O)c1nccnc1C(=O)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1,0,0.26187694,14869 -131653,COc1ccc(N/C=C2\C(=O)c3c(sc(C)c3C)N(C)S2(=O)=O)cc1,0,0.50138474,4065 -131654,CSc1sc(C(=O)NCC2CC2)c(-c2cccs2)c1C#N,0,0.39805487,7247 -131657,CCCc1ccc(OCc2ccccc2)c2c(=O)cc(C(=O)OCC)oc12,0,0.36341065,8750 -131662,Cn1ncc(C(=O)N=S(C)(=O)c2ccccc2)c1[N+](=O)[O-],0,0.47909945,4682 -131682,Cc1cc(C(=O)O)c(C)n1Cc1ccncc1,0,0.09802425,28107 -131684,CSc1n[nH]c(=O)n1C1CCCCC1,0,0.21137002,18987 -131691,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCOCC1,0,0.35745907,9025 -131693,COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCCC1,0,0.3539141,9210 -131696,O=C1Nc2ccccc2/C1=C/c1cnc(-c2ccccc2)[nH]1,0,0.81250983,242 -131698,CN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)C1c1ccccc1,0,0.1936552,20595 -131703,Cc1cc2nc(-c3ccccc3)cc(=O)n2[nH]1,0,0.48672765,4478 -131712,O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNC(=O)c1ccccc1,0,0.21971999,18224 -131714,O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)N1,0,0.46985754,4939 -131719,COC(=O)/C(=C\Nc1ccc(Oc2ccc(F)cc2F)nc1)NC(=O)c1ccccc1,0,0.5072973,3926 -131738,CCOC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1,0,0.16158864,23470 -131750,CC(=O)N1CCc2ccc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)cc21,0,0.48158246,4616 -131754,O=C(Oc1ccc(-c2csnn2)cc1)c1cccs1,0,0.31371507,11329 -131755,Cc1nn(-c2ccccc2)c(C)c1-c1nnc(-c2c(C)nn(-c3ccccc3)c2C)o1,0,0.6343523,1641 -131760,O=C(NCc1ccco1)c1ccc(-c2csnn2)cc1,0,0.32652053,10568 -131764,S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CC2CCC1C2,0,0.38145724,7922 -131783,C(=N/Nc1ccccc1)\c1nc2ccccc2s1,0,0.68897575,1042 -131784,Clc1cccc(Cl)c1Cn1nnc(N2CCCC2)n1,0,0.24023703,16478 -131787,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NN1CCOCC1,0,0.30111113,12079 -131791,c1csc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1,0,0.41017753,6761 -131803,CSc1nc(C=Nc2ccccc2Cl)c(O)n1Cc1cccc(Cl)c1,0,0.633266,1659 -131806,N/C(=N\OC(=O)c1cccs1)C1(c2ccc(Cl)cc2Cl)CC1,0,0.33283558,10216 -131807,c1ccc(-c2ccc3nnnn3n2)cc1,0,0.28443348,13207 -131808,O=c1[nH][nH]c2ccccc2c1=O,0,0.24253857,16305 -131809,Nc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)n1,0,0.3358562,10059 -131811,O=c1nc(-c2ccccc2)nc(-c2ccccc2)[nH]1,0,0.26510763,14616 -131813,Cc1cc(=O)[nH]c(-c2cccs2)n1,0,0.3024111,12003 -131829,Cc1ccc(C)n1CCN1CCN(C(=O)c2ccc(Cl)cc2)CC1,0,0.3332124,10196 -131844,O=C(O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccncc1,0,0.2987279,12226 -131846,CC1=C(C)CC(C(=O)NCc2ccccn2)C(C(=O)O)C1,0,0.16740802,22964 -131855,Cc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1,0,0.408457,6838 -131857,O=C(Cn1nnc(N2CCCC2)n1)N/N=C/c1ccc(Cl)cc1,0,0.3328649,10212 -131861,Clc1ccc(SCc2csc(N3CCOCC3)n2)cc1,0,0.15609795,23986 -131873,COc1ccc(C(=O)CN2CCN(c3cc(C)nc4ccccc34)CC2)cc1,0,0.45775953,5282 -131876,Cc1c(C(=O)c2ccccc2)oc2ccc3ccccc3c12,0,0.7994956,283 -131882,Cc1ccccc1C(=O)Nc1cc(-c2cc(C(C)(C)C)oc2C)nn1C,0,0.6982564,952 -131883,Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n[nH]1,0,0.6189794,1867 -131887,COc1ccc(CCNC(=O)C(Sc2ccccn2)c2ccccc2)cc1OC,0,0.24071829,16442 -131888,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1ccccn1)c1ccccc1,0,0.39553255,7338 -131912,CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1,0,0.4460321,5623 -131924,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C1CC1,0,0.14380012,25071 -131944,N/C(=N\OC(=O)C1CC1)c1ccc([N+](=O)[O-])s1,0,0.5849074,2381 -131953,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1ccccc1,0,0.4658731,5038 -131954,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCCC1,0,0.32847914,10454 -131961,c1ccc(-c2nc(-c3ccc(-c4ccon4)s3)no2)cc1,0,0.35502023,9137 -131962,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1N1CCCCC1,0,0.48431093,4531 -131976,CCOC(=O)c1csc(-c2ccc3c(c2)CCO3)n1,0,0.34521744,9572 -131977,COc1ccc(OCc2nc(-c3ccc(F)c(F)c3)cs2)cc1,0,0.23577891,16858 -131980,Cc1c(C(=O)N2CCOCC2)cc(C(C)(C)C)n1-c1ccccc1,0,0.1601653,23610 -131982,COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NN1CCCCC1,0,0.3568056,9055 -131984,CSc1nc(N)nc(C2CC2)n1,0,0.166866,23012 -131999,N#CCCN(Cc1cccnc1)C(=S)NC1CC2C=CC1C2,0,0.17818257,22027 -132002,O=C(CCn1cnc2ncccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1,0,0.28055733,13481 -132008,O=C(Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)c(Cl)c1,0,0.32245618,10804 -132009,O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccccc1,0,0.22743791,17560 -132010,Cc1ccc2cc(NC(=O)Cc3ccccc3)ccc2n1,0,0.49282867,4301 -132014,COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2cccs2)o1,0,0.59064746,2286 -132018,Cc1ccc(-c2ncns2)cc1,0,0.2878703,12941 -132019,Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1,0,0.5052246,3981 -132021,O=C(NC1CCN(C(=O)C2CCCCC2)CC1)c1ccccc1,0,0.20771882,19299 -132026,CC(C)(C)S(=O)(=O)/C(C#N)=C/c1sccc1C1OCCO1,0,0.38562348,7743 -132041,S=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1,0,0.37758037,8084 -132043,Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1,0,0.23555502,16871 -132048,S=c1[nH]nc(Nc2cccc3ccccc23)s1,0,0.5501873,3013 -132051,COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1,0,0.39150995,7495 -132069,O=C(NCCSCc1ccc(Cl)cc1)c1cccs1,0,0.19801228,20193 -132074,Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)c1,0,0.44834718,5552 -132076,O=c1[nH]oc2cc(Cl)ccc12,0,0.2513364,15652 -132079,Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12,0,0.23712365,16738 -132084,O=[N+]([O-])c1ccc(N2CCCCC2)nc1N1CCCCC1,0,0.2566531,15269 -132091,Cc1c(N=NC2=C(O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,0,0.19360603,20608 -132092,S=C(NNC(=S)NC1CC2CCC1C2)NC1CC2C=CC1C2,0,0.4299477,6080 -132095,Clc1cccc(-c2nnc(-c3ccno3)o2)c1,0,0.24873622,15842 -132100,CC1CC(=O)NN=C1c1cccs1,0,0.22962523,17378 -132105,Cc1cc(C)n(NC(=S)NC2CCCCC2)c(=O)c1C#N,0,0.33977664,9850 -132109,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(-c2ccsc2C(=O)OC)o1,0,0.5502416,3012 -132119,CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1,0,0.48953745,4412 -132126,O=c1onc(-c2ccc(Cl)cc2Cl)n1-c1cccnc1,0,0.53356373,3329 -132135,Cc1ccccc1CO/N=C/c1[nH]ncc1Br,0,0.52858365,3449 -132136,O=c1onc(-c2cccnc2)n1-c1ccccc1F,0,0.44818592,5560 -132140,Cc1onc(-c2ccccc2)c1C(=O)N1CCCN2C(=O)c3ccccc3C21,0,0.50295126,4028 -132141,S=C(N/N=C/c1cccs1)NC1CC2CCC1C2,0,0.52681565,3488 -132154,CC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O,0,0.17521471,22275 -132164,Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1,0,0.15644553,23956 -132167,COc1ccccc1NC(=S)NC1CCCCCCCCCCC1,0,0.3892375,7605 -132195,O=C(CC(CC(=O)c1ccc(Br)cc1)c1cccnc1)c1ccc(Br)cc1,0,0.27942634,13552 -132215,COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccco2)cc1,0,0.39531478,7348 -132220,CCOc1ccc(N2CSC(=S)N(c3ccc(OCC)cc3)C2)cc1,0,0.48181492,4603 -132229,CSC1=NC(C)N2C(SC)=NC(C)N12,0,0.26121804,14929 -132247,N#CCCN(Cc1ccncc1)C(=S)NC1CC2C=CC1C2,0,0.14217837,25197 -132248,COc1ccc(N/N=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1,0,0.28012773,13506 -132251,S=C1SCN(Cc2ccco2)CN1Cc1ccco1,1,0.26938745,14287 -132260,Brc1ccc2[nH]c3c(c2c1)CCC3,0,0.46817824,4982 -132263,Cn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S,0,0.38370067,7831 -132265,O=C(Nc1cccnc1Oc1ccc(Cl)cc1)c1cccc2ccccc12,0,0.7600021,495 -132272,COc1ccccc1C1CCN(C(=S)Nc2ccc(Br)cc2)CC1,0,0.39003327,7555 -132275,COc1cccc(C2CCCCN(C)C2=O)c1,0,0.21637969,18514 -132278,CCCCC(C(=O)N/N=C/c1ccccn1)C(=O)N/N=C/c1ccccn1,0,0.21050976,19071 -132285,S=C(NCC1CC1)N/N=C/c1ccccc1Cl,0,0.6276338,1732 -132295,N#C/C(=C\c1ccc[nH]1)C(=O)N1CCCCC1,0,0.24263513,16302 -132296,CC1CC(NC(=O)/C(C#N)=C/c2ccc[nH]2)CC(C)(C)C1,0,0.28962404,12801 -132297,N#C/C(=C\c1ccc[nH]1)C(=O)NCC1CCCO1,0,0.30751792,11684 -132299,S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1,0,0.41311258,6664 -132310,Cc1nc(-c2ccc(-c3ccon3)s2)no1,0,0.32382607,10716 -132315,CCOC(=O)c1csc(-c2snnc2C)n1,0,0.30134955,12068 -132317,O=C(c1ccccc1)C1CCN(C(=O)c2cccs2)CC1,0,0.21071324,19050 -132318,Cc1nnsc1C(=O)N1CCC(C(=O)c2ccccc2)CC1,0,0.20003758,20009 -132334,COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,0,0.30071142,12105 -132335,COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1,0,0.372229,8307 -132350,Fc1cccc(Cn2nnc(N3CCCCC3)n2)c1,0,0.11990438,26828 -132351,O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(Cl)cc1,0,0.4645886,5077 -132352,Cc1ccc(NC(=S)Nc2cc(C)on2)cc1,0,0.18215488,21657 -132370,Cc1nc(-c2ccc3c(c2)OCCCO3)cs1,0,0.406607,6906 -132373,O=C(Nc1ccc2ccccc2c1)N1CCCN(CCOc2ccccc2)CC1,0,0.34542236,9563 -132390,Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1,0,0.2895212,12812 -132394,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccc1,0,0.31894213,11025 -132397,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)N1CCOCC1,0,0.22812158,17503 -132410,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(Cl)cncc1Cl,0,0.37405592,8234 -132416,S=C(Nc1ccccc1)N1CCC(C2CCN(C(=S)Nc3ccccc3)CC2)CC1,0,0.36315143,8765 -132426,CSc1sc(C(=O)NC(=O)NCc2ccncc2)c(C)c1-c1ccon1,0,0.2713176,14142 -132427,COC(=O)c1sc(SC)c(-c2ccon2)c1C,0,0.39223963,7468 -132431,C#CCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO,0,0.43132696,6039 -132433,Cc1ccc(S(=O)(=O)CCSc2nccn2C)cc1,0,0.34387535,9630 -132435,Cc1nn(C)c2ncc(C(N)=O)c(Oc3cccnc3)c12,0,0.4173048,6509 -132436,O=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12,0,0.43509665,5943 -132439,CCOC(=O)c1c(NC(=O)c2ccno2)c2cc([N+](=O)[O-])ccc2n1C,0,0.26815698,14381 -132441,COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)cc1,0,0.17280062,22479 -132444,Cn1nc(-c2ccccc2)cc1NC(=O)c1cccs1,0,0.37076995,8372 -132457,CC(O)[C@H]1CNC(=O)C(=O)N1CC1(c2ccccc2)CC1,0,0.17362599,22412 -132464,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC,0,0.3965437,7300 -132469,CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2,0,0.6035091,2094 -132470,CSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2,0,0.21174785,18949 -132472,O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)Cc1ccco1,0,0.16655144,23037 -132474,CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O,0,0.65714025,1356 -132477,COC(=O)c1ccc(C#Cc2ccccc2)o1,0,0.36851874,8482 -132478,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2c2ccccc2)cc(OC)c1OC,0,0.4222348,6333 -132486,CCCCN1C(=S)NC[C@@H]1Cc1cccc2ccccc12,0,0.18622546,21295 -132495,Cc1noc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1[N+](=O)[O-],0,0.3859995,7734 -132497,Cc1cc(NNC(=O)c2cccc(C(F)(F)F)c2)nc2c1c(C)nn2C,0,0.64507884,1496 -132509,O=C(Oc1ccccc1)c1cccnc1Oc1ccccc1,0,0.37587944,8155 -132510,COc1ccc(CCNCC(O)Cn2ccc3ccccc32)cc1OC,0,0.21769196,18410 -132512,CC1c2ccsc2CCN1S(=O)(=O)c1cccs1,0,0.2587004,15105 -132522,O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)NCCCN1CCOCC1,0,0.22192314,18036 -132524,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCSCC1,0,0.26281223,14786 -132525,c1ccc(-c2csc3ncnc(NCc4ccccn4)c23)cc1,0,0.56578964,2741 -132526,CSc1nc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2s1,0,0.40717548,6890 -132530,O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)sc1ccccc12,0,0.37802792,8066 -132535,CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1,0,0.7458262,588 -132536,CCOC(=O)c1c(NC(=S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2,0,0.2612654,14925 -132537,Cc1ccc(N2CC(=O)N(NC(=O)CN3CCN(c4ccccc4)CC3)CC2=O)cc1,0,0.09218441,28374 -132538,O=C(CN1CCOCC1)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O,0,0.12401986,26567 -132539,O=C1C2=C(CCCC2)C(=O)N1CNc1ccccc1,0,0.26442194,14658 -132545,c1ccc(-c2[nH]ncc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.3915976,7491 -132546,CSc1sc(-c2ccnc(=S)[nH]2)c(-c2ccccc2)c1C#N,0,0.68962187,1039 -132552,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1,0,0.33799133,9937 -132555,c1ccc(N2CC3CCc4ccccc4C3=N2)cc1,1,0.44438195,5677 -132556,O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1,0,0.24880518,15831 -132563,CC1c2ccsc2CCN1C(=O)NC(=O)c1ccc(Cl)cc1,0,0.3112897,11462 -132575,Cc1nc(C)c(-c2ccnc(/N=C/NO)n2)s1,0,0.41823357,6468 -132581,O=c1/c(=C/c2ccccc2)sc2nnc(-c3cccs3)n12,0,0.58196163,2446 -132614,Cc1nc(-c2ccccn2)nc(N2CCOCC2)c1Cl,0,0.56099975,2821 -132617,O=[N+]([O-])c1ccc(OCc2cn([C@@H](CO)c3ccccc3)nn2)c(Br)c1,0,0.3637206,8725 -132618,C[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1,0,0.584389,2391 -132619,O=C(OCc1nnn(Cc2ccccc2)c1-c1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1,0,0.521539,3603 -132627,O=C(c1ccccc1Cl)N1CCC(n2cccc2)CC1,0,0.22777186,17536 -132628,Cn1c(=O)c(/C(N)=N/OC(=O)c2ccccc2)cn(-c2ccccc2)c1=O,0,0.2608826,14956 -132638,O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O,0,0.40490016,6977 -132640,Cc1ccc(C(=O)CSc2nc3ccc(C(=O)NCCN4CCCCC4)cc3c(=O)[nH]2)cc1,0,0.10300275,27859 -132643,Cc1ccc(-c2csc3nc4cc(C(=O)NC5CCC(O)CC5)ccc4c(=O)n23)cc1,0,0.47999415,4656 -132644,NC(=O)c1ccc2c(=O)n3c(-c4cccs4)csc3nc2c1,0,0.40857083,6834 -132658,O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2CCCCC2)C1=O,0,0.3002599,12136 -132664,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2,0,0.3292118,10408 -132665,CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,1,0.7161616,800 -132666,O=C(NCc1cccnc1)C1CCC(c2ccc(Cl)cc2)CC1,0,0.17657718,22157 -132667,O=C1NC[C@H](c2ccccc2)N(CC2CCCCC2)C1=O,0,0.25195187,15607 -132670,O=C1NC[C@H](c2ccccc2)N(CCc2cccc3ccccc23)C1=O,0,0.4047874,6987 -132680,Cc1ccc(CNC(=O)c2ccc3c(=O)n4c(-c5ccc(C)cc5)csc4nc3c2)cc1,0,0.22150615,18080 -132687,N/C(CN1CCCCC1)=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1,0,0.29175434,12641 -132697,N/C(CSc1ccccn1)=N\OCc1c(Cl)cccc1Cl,0,0.24308482,16273 -132714,O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1cccs1,0,0.47846505,4705 -132726,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,0,0.33503136,10102 -132731,CN1CCN(CC(=O)NN2CC(=O)N(c3ccc(F)cc3)CC2=O)CC1,0,0.06579211,29191 -132734,CCn1c(CN2C(=O)CSc3ccccc32)n[nH]c1=S,0,0.13109347,26057 -132740,Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1,0,0.32545093,10624 -132743,CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C,0,0.17400761,22375 -132744,Cc1ccc(S(C)(=O)=NC(=O)c2cc(C)on2)cc1,0,0.45929974,5246 -132745,CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1,0,0.37292296,8278 -132747,COC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O,0,0.1628621,23351 -132748,Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(OC(F)(F)F)cc1,0,0.28408164,13232 -132751,COC(=O)c1scc2c(Oc3ccccc3)cc(C(F)(F)F)nc12,0,0.6091649,2015 -132755,O=C(NCc1ccncc1)C1CCC(c2ccc(Cl)cc2)CC1,0,0.14629818,24866 -132756,c1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1,0,0.5782989,2507 -132759,N=c1c2c3c(sc2ncn1N)CCC3,0,0.4365276,5892 -132763,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCOCC1,0,0.246411,16018 -132764,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCCC1,0,0.24839829,15864 -132765,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCC1,0,0.27409235,13945 -132766,Nc1sc(-c2ccccc2)cc1-c1n[nH]c(=S)n1C1CCCCC1,1,0.32383916,10714 -132769,O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)c1cccs1,0,0.3138305,11320 -132772,c1ccc2c(c1)SCc1nnc(-c3ccncc3)n1-2,0,0.43346423,5988 -132774,O=C(Oc1ccccc1N1CCOCC1)c1sccc1Br,0,0.33897188,9885 -132777,Cn1c(CSCCOc2ccccc2)n[nH]c1=S,0,0.11648197,27050 -132780,N#Cc1nccnc1S(=O)(=O)c1cccs1,0,0.27309507,14022 -132783,COc1ccc(C(=O)N=S2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0,0.33789653,9943 -132785,S=c1[nH]nc2n1CCCN2,0,0.09086126,28431 -132787,CCn1c(CN2c3ccccc3Sc3ccccc32)n[nH]c1=S,0,0.18388404,21514 -132789,Cc1cc(-c2ccccc2C(=O)NC2CCCCC2)on1,0,0.26356933,14724 -132792,Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2cccc3ccccc23)o1,0,0.41481632,6590 -132799,c1ccc(CN2CCC3(CC2)Nc2ccccc2S3)cc1,0,0.3097725,11556 -132805,CC(=O)c1sc2nsc(SCCN3CCCC3)c2c1N,0,0.2755617,13842 -132806,Nc1c(C(=O)c2cccs2)sc2nsc(SCCN3CCCCC3)c12,0,0.253813,15465 -132807,CC(=O)c1sc2nsc(SCCN3CCCCC3)c2c1N,0,0.2755617,13843 -132811,O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1,0,0.31233218,11402 -132818,O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1,0,0.3753196,8185 -132821,Cc1cc(C(=O)NC2Cc3ccccc3C2)c(C)o1,0,0.57993084,2481 -132824,O=C(c1cccs1)N1CCCN(c2ncnc3scc(-c4ccccc4)c23)CC1,0,0.54733723,3062 -132830,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C,0,0.60836405,2030 -132833,c1ccc2c(c1)CCCN2c1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.38480002,7784 -132836,c1ccc2cc(CNCc3cccc4ccccc34)ccc2c1,0,0.56753117,2707 -132837,O=C(c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1,0,0.31050062,11508 -132846,Fc1ccc(CN2CCCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,0,0.23897015,16581 -132852,O=C(/C=C/c1cccc2ccccc12)N1CCOCC1,0,0.4116667,6717 -132853,O=C(c1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1,0,0.31425065,11292 -132857,CCc1ccccc1Cn1c(=O)oc2cccnc21,0,0.39494345,7362 -132859,CC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1,0,0.32901987,10421 -132862,OC(CNCCNc1ncccc1C(F)(F)F)Cn1ccc2ccccc21,0,0.29449505,12477 -132870,O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1,0,0.68015754,1129 -132874,c1ccc(Cn2cc(CNc3ccccc3)nn2)cc1,0,0.2718039,14114 -132875,C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C,0,0.210935,19027 -132876,O=C(OCc1cn(Cc2ccccc2)nn1)c1ccccc1,0,0.31934732,11001 -132878,CC[C@@H](C)C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1,0,0.080161005,28825 -132882,O=C(OCC#Cc1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1,0,0.48877957,4435 -132883,C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1,0,0.16169617,23457 -132884,CC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1,0,0.307922,11659 -132885,C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.21957959,18240 -132886,CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nnc([C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)o1,0,0.22897138,17435 -132887,C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1,0,0.36211917,8819 -132888,c1ccc(Cn2nnc(CNc3ccccc3)c2-c2c(CNc3ccccc3)nnn2Cc2ccccc2)cc1,0,0.478092,4713 -132889,c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1,0,0.24885446,15828 -132905,CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1,0,0.46322018,5118 -132907,Cc1cccc(C)c1NC(=O)CSC(=O)c1sc2ccccc2c1Cl,0,0.34403038,9624 -132914,CSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,0,0.31589946,11197 -132917,O=C(NC(=S)N1CCCCC1)c1csc([N+](=O)[O-])c1,0,0.65493536,1377 -132919,N/C(CN1CCSCC1)=N\OCc1c(F)cccc1Cl,0,0.19309299,20661 -132941,Fc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1,0,0.09606799,28204 -132948,CC1(C)OC(=O)C(=CNNc2c(Cl)cc(Cl)cc2Cl)C(=O)O1,0,0.68776166,1056 -132951,O=c1cc(-c2ccc(Cl)cc2)oc(=O)[nH]1,0,0.39481398,7365 -132954,C/C(=N\OC(=O)Nc1ccccc1)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C,0,0.47331494,4838 -132965,Cn1cc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)n1,0,0.20657575,19402 -132971,Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1,0,0.35779774,9012 -132976,COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)n1C,0,0.14355192,25090 -132977,COC(=O)c1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)n1C,0,0.19383106,20583 -132998,Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)s2)cs1,0,0.24372594,16214 -133006,Cc1csc2c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc12,0,0.50812054,3905 -133019,O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,0,0.16293643,23343 -133029,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CC3CCC(CC3)C2)cc1,0,0.17819145,22025 -133032,Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1,0,0.32347617,10748 -133033,Cc1ccc(S(=O)(=O)NC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1,0,0.35722235,9035 -133034,O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1,0,0.32615367,10593 -133043,Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC1CCSC1,0,0.20054705,19954 -133044,Cc1nn(C)c(C)c1NC(=O)c1ccccc1NC(=O)Nc1ccccc1,0,0.46426493,5086 -133046,CC1(C)CCc2cc(-c3ccnc(=S)[nH]3)ccc2O1,0,0.45551744,5348 -133047,O=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12,0,0.5392081,3238 -133051,CSc1sc(C(=O)NC(=O)NCc2cccnc2)c(C)c1-c1ccon1,0,0.32633597,10586 -133070,CN(NS(=O)(=O)c1ccc(Cl)cc1)c1cnn(C)c(=O)c1Cl,0,0.4431733,5705 -133071,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,0,0.3826597,7875 -133074,O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccccc1,0,0.42708832,6156 -133076,CC1c2ccsc2CCN1S(=O)(=O)c1ccccc1,0,0.35127884,9311 -133078,Cc1nc(C)c(-c2ccn(C(=O)NC(C)C)n2)s1,0,0.13547325,25716 -133087,COc1ccc(OS(=O)(=O)c2c(C)noc2C)cc1,0,0.308072,11644 -133100,O=C(Nc1ccc(Cl)cc1)N1CCCC(Cn2cccc2)C1,0,0.15211351,24358 -133113,Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCOCC2)c1O,0,0.482504,4584 -133131,Cc1cc(N2C(=O)c3ccccc3C2=O)n(C)n1,0,0.31914732,11013 -133132,Cn1c(SCC(=O)c2ccccc2)nnc1C1COc2ccccc2O1,0,0.18870543,21053 -133139,Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1,0,0.25901055,15088 -133151,O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2,0,0.17362052,22416 -133156,O=C(Nc1cccc2ccccc12)N1CCCN(c2c(Cl)cncc2Cl)CC1,0,0.51796395,3689 -133162,CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2,0,0.404255,7009 -133163,O=C(CSCCOc1ccccc1)NCc1ccncc1,0,0.09538132,28233 -133166,CCOC(=O)c1c(NC(=O)c2cc(C)on2)c2cc([N+](=O)[O-])ccc2n1C,0,0.4719504,4880 -133167,O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCC1CC1,0,0.21255054,18877 -133169,CCOC(=O)/C(C#N)=N/Nc1c(S(=O)(=O)Cc2ccco2)csc1C(=O)OC,0,0.24645683,16013 -133179,Cc1oc(C(C)(C)C)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.30592674,11781 -133180,Cc1cccc(Cl)c1NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,0,0.65357083,1399 -133187,c1ccc(-c2[nH]ncc2CN2CCc3ccccc3C2)cc1,0,0.44910714,5527 -133190,O=C(Nc1ccc(COc2ccccc2)cc1)Oc1ccccc1N1CCOCC1,0,0.2879871,12934 -133192,NC(=O)c1ccccc1OC1CCC1,0,0.26694995,14490 -133197,O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)C1CCC1,0,0.5106759,3853 -133205,CCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1,0,0.075237885,28975 -133207,Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12,0,0.48152485,4620 -133209,O=C(NC(=O)c1c(F)cccc1F)O/N=C1\CCCc2occc21,0,0.48441932,4527 -133212,Cc1cc(-c2onc(C)c2C(=O)Nc2ccc(C(F)(F)F)cc2)no1,0,0.4612011,5190 -133215,Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(-c2ccccc2)cc1,0,0.39198473,7476 -133216,Fc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F,0,0.5730244,2611 -133252,O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1,0,0.54651755,3076 -133253,O=c1c(Cc2ccccc2)c(O)c2cccc3c4c(n1c23)CCCC4,0,0.6022135,2111 -133255,O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1,0,0.6257324,1753 -133263,CCOC(=O)c1cnc2c(c(C3CC3)nn2C)c1N1CCOCC1,0,0.18572605,21337 -133269,COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)CSC1,0,0.37588248,8154 -133278,Cc1nc(-c2ccccn2)nc(SCC(=O)N2CCOCC2)c1Cl,0,0.24676012,15991 -133281,O=c1[nH][nH]c(=S)n1C1CCCCC1,0,0.12093677,26761 -133286,CC(C)(C)S(=O)(=O)c1cnc(-c2cnccn2)nc1N,0,0.14632355,24863 -133295,Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1,0,0.5931691,2243 -133297,CC(C)n1c(=O)[nH][nH]c1=S,0,0.1777769,22056 -133315,O=C(NNC(=O)c1csc(-c2cccnc2)n1)Nc1ccc(Cl)cc1,0,0.35048017,9348 -133323,Cc1ccc2nc(-c3ccc(-c4ccccn4)s3)cn2c1,0,0.64266026,1527 -133325,O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1,0,0.5325524,3352 -133331,Cc1cccnc1NC(=O)NC(=O)c1ccc(C(C)(C)C)s1,0,0.24591021,16056 -133334,CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccs2)CC1,0,0.19401057,20565 -133335,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1,0,0.23528932,16900 -133343,Cc1ccc(Oc2ncccc2NC(=O)CC2(CC(=O)O)CCCC2)c2c1CCC2,0,0.24664724,15998 -133344,Cc1ccc(Oc2ncccc2NC(=O)CC(CC(=O)O)c2ccccc2)c2c1CCC2,0,0.3944275,7383 -133346,Cc1cc(C)c(-n2c(SCc3nc4ccccc4s3)n[nH]c2=O)c(C)c1,0,0.43905705,5830 -133355,c1csc(-c2nc(CN3CCSCC3)cs2)c1,0,0.13123456,26048 -133357,COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.17163938,22589 -133360,O=C(Nc1cccnc1Oc1ncnc2cc(Cl)ccc12)c1ccc(F)cc1,0,0.6236183,1792 -133364,CCOC(=O)C1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.14774626,24741 -133381,Cc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br,0,0.35974687,8905 -133382,Cc1csc2sc(-c3ccnc(SCC(=O)NCc4ccccc4)n3)c(C)c12,1,0.5048632,3987 -133385,CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2c1C=CCC2,0,0.36006537,8886 -133387,CS(=O)(=O)c1sc(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)c2c1C=CCC2,0,0.26636675,14533 -133394,CCOC(=O)c1cc(-c2csc(N/N=C/c3ccccc3Cl)n2)on1,0,0.6369318,1604 -133396,O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)ccc1=O,0,0.56538475,2749 -133397,COc1cccc(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)o2)c1,0,0.63837534,1587 -133404,O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Oc2cccnc2)nc1,0,0.41783234,6487 -133408,O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)NCc3ccco3)o2)c1,0,0.68760127,1059 -133418,COc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1,0,0.30238405,12006 -133420,O=C(NCc1cccnc1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F,0,0.5098127,3868 -133429,Cc1nc(/C(N)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cs1,0,0.39034873,7542 -133438,S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1cccnc1,0,0.2983485,12251 -133439,S=C(NC1CCCCC1)N1CCOCC1,0,0.22044764,18161 -133452,N#C/C(=C/c1cccs1)c1ccccn1,0,0.5159812,3729 -133454,Cc1nn(-c2ccccc2)nc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1,0,0.6625308,1306 -133458,Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Cl)c1=O,0,0.30069166,12107 -133473,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)s2)cs1,0,0.36265445,8794 -133474,CC1(C)c2ccccc2-n2c1cc1oc(=O)cc(O)c1c2=O,0,0.5231294,3571 -133485,O=c1nc(Nc2ccccc2)oc2ccccc12,0,0.5001379,4101 -133488,Cc1nc(-c2ccc(S(=O)(=O)NCc3cccnc3)s2)cs1,0,0.3373756,9959 -133494,Cc1csc2c(NC3CCN(Cc4ccccc4)CC3)ncnc12,0,0.5144705,3762 -133495,Cc1csc2ncnc(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c12,0,0.4555692,5346 -133507,Cc1ccsc1C1CC(=O)Nc2ccccc2S1,0,0.5457404,3089 -133511,Cc1nnsc1C(=O)NC(=O)Nc1ccc(F)c(Cl)c1,0,0.2542382,15443 -133514,Cc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)c2ccccc12,0,0.6483439,1458 -133518,COc1ccc2[nH]c(C(=O)N(Cc3ccccn3)Cc3ccccn3)cc2c1,0,0.49688128,4176 -133524,Cn1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1-n1cccc1,0,0.23921254,16562 -133528,Cc1nn(-c2ccccc2)nc1C(=O)c1c(C)[nH]n(-c2ccccc2)c1=O,0,0.57943565,2495 -133529,COC(=O)c1c(-c2snnc2C)n[nH]c1C,0,0.37741274,8091 -133533,Cc1cccc(Cl)c1NNC(=O)Nc1c([N+](=O)[O-])c(C)nn1C,0,0.4785761,4698 -133539,CSc1nc(C)nc(C2CC2)c1C#N,0,0.15027945,24524 -133544,CCn1nnnc1SCC(=O)NC1Cc2ccccc2C1,0,0.18969205,20970 -133552,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccco1,0,0.3823311,7886 -133568,O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2,0,0.7718628,425 -133570,S=C(NCCc1ccccn1)NC1CC2CCC1C2,0,0.31596622,11192 -133571,S=C(NC1CCCCC1)NC1CC2C=CC1C2,0,0.4596289,5237 -133573,COc1ccc2[nH]c(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2c1,0,0.28941235,12819 -133577,CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1,0,0.3425759,9696 -133578,c1ccc(-c2noc(C3CCC3)n2)nc1,0,0.29215848,12612 -133579,COc1ccc2[nH]c(C(=O)NCc3ccc4c(c3)OCO4)cc2c1,0,0.46957815,4950 -133620,O=C(C1CCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0,0.2835229,13280 -133627,CC(C)(C)c1ccc(C2=NC(=O)C(CC(=O)O)S2)cc1,0,0.24037664,16468 -133631,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(CCN2CCOCC2)CC1,0,0.18078354,21779 -133633,O=C(O)CC(CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1,0,0.18492395,21413 -133638,c1ccc(Oc2cccc3cccnc23)nc1,0,0.46535724,5057 -133643,COc1ccc(-c2nnsc2N2C(=O)c3ccccc3C2=O)cc1,0,0.4936538,4277 -133652,Cc1cc(C)c2ccc(=O)n(CC(=O)N/N=C/c3ccccc3Cl)c2n1,0,0.78477925,363 -133660,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCC1CC1,0,0.31985596,10964 -133664,Cc1nc2ccccn2c1-c1ccnc(=S)[nH]1,0,0.4406985,5781 -133666,Cc1ccc(-c2csc(-c3cc(C)on3)n2)cc1,0,0.46296617,5129 -133674,c1ccc(-c2nnc(N3CCN(c4ccccc4)CC3)nc2-c2ccccc2)cc1,0,0.3524513,9262 -133678,CN1CCC(CNC(=O)Nc2csc3ccccc23)CC1,0,0.2501827,15727 -133683,Cc1cc(C)c2c(n1)sc1c(N3CCCCC3)ncnc12,0,0.45890304,5257 -133685,CCOC(=O)COc1nc(-c2ccco2)cc(-c2ccco2)c1C#N,0,0.69253045,1006 -133686,CSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0.67171603,1218 -133692,COC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)n1C,0,0.11117201,27406 -133697,Cc1onc(-c2c(Cl)cccc2Cl)c1CO/N=C(\C#N)c1c(Cl)cccc1Cl,0,0.29936865,12194 -133703,FC(F)(F)c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1,0,0.5835377,2410 -133721,CCn1nc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCCOC,0,0.16525358,23153 -133722,Cc1nc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1,0,0.33680743,10002 -133724,O=C(Cn1nnc(-c2cccs2)n1)NNC(=O)c1ccccc1Cl,0,0.22251643,17975 -133733,O=C1CCC(C(=O)Nc2ccccc2N2CCOCC2)=NN1,0,0.28207144,13385 -133735,COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c3ccccc23)ccc1N1CCOCC1,0,0.4611137,5193 -133748,CC1=CCC2C(=O)N(c3ccc(N4CCOCC4)cc3)C(=O)C2C1,0,0.19252564,20717 -133758,Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1-n1ccnc1,0,0.51638764,3722 -133763,Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12,0,0.53882235,3247 -133767,COC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1,0,0.17948653,21908 -133772,O=C(Nc1ccc(F)cc1F)N1CCCN(CCOc2ccccc2)CC1,0,0.2422622,16325 -133777,COC(=O)c1sccc1NN1C(=O)c2ccccc2C1=O,0,0.17836425,22014 -133783,COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12,0,0.44226602,5735 -133792,Cn1ncc(Br)c1N1C(=O)CCC1=O,0,0.21515422,18630 -133793,Cn1nccc1NC(=O)NC(=O)c1c(Cl)cccc1Cl,0,0.26478767,14640 -133794,COC(=O)c1sccc1Oc1ccc(Cl)cc1N1C(=O)CCC1=O,0,0.23274851,17112 -133800,Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12,0,0.25750774,15205 -133804,CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1,0,0.28012347,13507 -133812,Cc1csc2c(NCCCN3CCOCC3)ncnc12,0,0.19762784,20220 -133814,COc1ccc(CN(Cc2cccn2C)C(=O)c2cc3cc(OC)ccc3[nH]2)cc1,0,0.50749815,3923 -133826,O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1,0,0.18857706,21062 -133828,N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1,0,0.47514504,4793 -133829,CCCn1c(=O)c(C#N)cn(C2CC2)c1=O,0,0.2007516,19938 -133835,Cn1nc(NC(=O)C2CCC2C(=O)O)c2c(F)cccc21,0,0.15536956,24058 -133837,O=C(CN1CCN(c2ccccc2)CC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.21140191,18984 -133839,O=C(c1ccccn1)c1ccc2ccccc2n1,0,0.46340975,5110 -133846,COC(=O)c1cc(S(=O)(=O)Nc2ccsc2C(=O)OC)oc1C,0,0.17037581,22696 -133851,O=C1Nc2ccccc2N=C(c2ccccc2)c2ccccc21,0,0.7278285,711 -133857,O=C(NNC1=NCCN1Cc1ccccc1)c1cccc(C(F)(F)F)c1,0,0.33806416,9934 -133869,COC(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C,0,0.17826194,22020 -133894,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1,0,0.29111826,12700 -133922,CC1=CC(=O)N(c2ccn(C)n2)C1=O,0,0.23371539,17029 -133928,CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2,0,0.19355242,20615 -133931,Cn1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c2c(F)cccc21,0,0.14504655,24972 -133940,COC(=O)CCN1CCc2cc(N=Nc3ccc([N+](=O)[O-])cc3)ccc21,0,0.30399978,11909 -133947,O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1,0,0.28691316,13022 -133948,Cc1cc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)no1,0,0.42911172,6099 -133949,C(=C/N1CCCCCC1)\c1nnnn1-c1ccc(-c2ccccc2)cc1,0,0.437104,5877 -133957,CC1(C)c2cc(Cl)ccc2-n2c1cc(O)c(-c1ccccc1)c2=O,0,0.53263706,3348 -133959,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1,0,0.41566035,6567 -133960,Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C1CCC1C(=O)O,0,0.21910752,18289 -133963,Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc3cccnc23)c2cccc(F)c12,0,0.4629841,5127 -133965,O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F,0,0.45890313,5256 -133967,O=C(NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)c1ccccc1,0,0.50186324,4055 -133968,CC1CN(c2ccc(NC(=S)Nc3ccc(N4CC(C)OC(C)C4)cc3)cc2)CC(C)O1,0,0.4299813,6077 -133969,CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1,0,0.6757341,1178 -133971,COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(c1ccccc1)c1ccccc1,0,0.47792035,4720 -133978,O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCC2CC2)cc1Cl,0,0.08870104,28520 -133979,CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1N,0,0.36822987,8499 -133987,Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n(-c2ccccc2)n1,0,0.08316165,28716 -133988,Cc1cc(NC(=O)CSc2nccn2C)n(-c2ccccc2)n1,0,0.10548176,27724 -133989,O=C1CSCC(=O)N1c1ncc(C(F)(F)F)cc1Cl,0,0.20474917,19570 -133990,CC(C)(C)c1ccc(N2C(=O)CC(C/C=C/c3ccccc3)C2=O)cc1,0,0.39082393,7524 -133992,COc1ccc(CC(=O)NNC(=S)NCC2CC2)cc1OC,0,0.40259552,7065 -133996,Cn1c2c(c(=O)n3ncnc13)CCCC2,0,0.1791033,21946 -134004,CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12,0,0.3893236,7597 -134005,CCOC(=O)c1nnn2c1nc(N1CCN(C)CC1)c1ccccc12,0,0.3923464,7463 -134006,CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12,0,0.5198594,3653 -134007,CCOC(=O)c1nnn2c1nc(N1CCOCC1)c1ccccc12,0,0.3893236,7598 -134008,Cn1c(=O)c2c(nc(N3CCOCC3)n2C/C=C/c2ccccc2)n(C)c1=O,0,0.17247526,22504 -134010,NC(=O)C1CCN(C(=O)Nc2csc3ccccc23)CC1,0,0.19747706,20235 -134015,CCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1,0,0.12276645,26651 -134026,O=c1c(N2CCOCC2)c(N2CCOCC2)c1=O,0,0.22001374,18199 -134032,Cc1cc(-c2onc(C)c2C(=O)N/N=C/c2ccccc2)no1,0,0.67086107,1220 -134043,Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C,0,0.45131597,5475 -134046,Cc1nc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)cs1,0,0.3343383,10129 -134056,Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc2ncccc2c1,0,0.091436334,28409 -134057,Cc1c(CC(=O)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12,0,0.59050053,2288 -134062,O=C(Nc1nc2ccsc2c(=O)s1)C1CCC1,0,0.26570743,14574 -134069,CC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12,0,0.35188827,9291 -134070,Nc1cc(-c2ccccc2)n2c(n1)nc1ccccc12,0,0.6440643,1508 -134077,Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)c4ccc(Cl)cc4)noc3C)cs2)cs1,0,0.39064458,7529 -134079,Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12,0,0.48934075,4419 -134081,O=C(N[C@H]1C[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1,0,0.2140276,18734 -134084,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)cc1Cl,0,0.1993102,20065 -134086,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1Cl,0,0.31079993,11489 -134088,O=C(Nc1ccccc1)O/N=C1/CCCc2occc21,0,0.4100381,6769 -134092,CC(C)(C)OC(=O)NCc1n[nH]c(=S)n1C1CC1,0,0.12838133,26244 -134100,FC(F)(F)c1nc(-c2ccccc2)ncc1-c1nnnn1-c1ccccc1,0,0.47203726,4873 -134112,O=C(CN1CCCc2ccccc21)N1CCc2ccccc21,0,0.2224319,17979 -134120,N#C/C(=C\N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1,0,0.21009901,19113 -134128,CC(=O)N1N=C2c3ccccc3CCC2C1c1cccs1,0,0.32157543,10858 -134136,Cc1ccc(SC(=O)c2c(C)noc2-c2cc(C)on2)cc1,0,0.5135046,3785 -134144,Cc1ccc(-c2cc(Cc3ccncc3)c(=O)[nH]n2)cc1,0,0.37103248,8357 -134152,Cc1ccc(-c2nc3c(=O)n(-c4ccccc4)c4c(c(=O)n(C)c(=O)n4C)c3o2)cc1,0,0.16992173,22744 -134172,Brc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1,0,0.2525739,15541 -134173,O=C(CN1CCOCC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.17693463,22126 -134176,c1ccc(-c2noc(-c3ccno3)n2)nc1,0,0.24954301,15784 -134178,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,0,0.18516788,21394 -134183,Cc1cc(NC(=O)CC2(CC(=O)O)CCCC2)n(C)n1,0,0.16070041,23567 -134190,O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O,0,0.27505147,13881 -134194,c1ccc(Nc2nnc(-c3cccc4ccccc34)o2)cc1,0,0.6212234,1828 -134205,O=c1c2ccccc2nc2n1CCS2(=O)=O,0,0.110007696,27471 -134209,S=c1nc(C23CC4CC(CC(C4)C2)C3)[nH][nH]1,0,0.31942278,10990 -134219,O=C(CSc1nnc(Cc2ccsc2)o1)c1ccccc1,0,0.15385707,24205 -134229,CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccsc2)no1,0,0.39276475,7440 -134230,Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1,0,0.81471825,228 -134231,Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)s2)cs1,0,0.541884,3177 -134236,O=C(CCc1nc(-c2ccccn2)no1)NCc1ccc2c(c1)OCO2,0,0.15286209,24286 -134237,NC(=O)C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1,0,0.13132805,26044 -134241,COc1ccc(CC(=O)n2[nH]c(=O)c3ccccc3c2=O)cc1OC,0,0.2145593,18682 -134253,O=C(NCC1CC1)Nc1cccs1,0,0.2546224,15414 -134255,C(=N/Nc1nccc(-c2cccnc2)n1)\c1ccccc1,0,0.56371874,2776 -134259,CSc1sc(-c2n[nH]c(=S)n2C)c2c1C=CCC2,0,0.41480774,6592 -134273,CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1,0,0.25068265,15693 -134275,CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1,0,0.09420457,28285 -134276,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(c2ccccc2)CC1,0,0.14087301,25303 -134283,CCOC(=O)c1cn2nc(N3CCCC3)ccc2n1,0,0.20521577,19522 -134293,Cc1nc(-c2ccccc2)sc1-c1nnc(C2CC2)o1,0,0.33738297,9957 -134297,Cc1nc(C(=O)N/N=C/c2[nH]ncc2Br)cs1,0,0.5463621,3078 -134301,Cc1c(C(=O)NNc2c(Cl)cccc2Cl)n(C)oc1=O,0,0.34486297,9592 -134317,CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ncccn2)c1C,0,0.21530992,18616 -134320,Cc1ccc(-c2noc(-c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1,0,0.26500422,14624 -134323,Cc1cc(C)n2nc(Sc3ncccc3[N+](=O)[O-])nc2n1,0,0.44284093,5717 -134328,O=C(O)c1nccnc1C(=O)NCc1csc2ccc(Cl)cc12,0,0.15536782,24059 -134329,Cc1noc(-c2ccc(Cl)cc2)c1C(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1,0,0.4910666,4352 -134349,Cc1cc(-c2onc(C)c2C(=O)Oc2ccc(Cl)cc2)no1,0,0.49359792,4280 -134365,Clc1ccc(-n2nnnc2-c2ccno2)cc1,0,0.25653803,15281 -134368,Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1,0,0.47210315,4871 -134381,O=C1CSC(c2cccnc2)N1CCc1ccccn1,0,0.14209197,25202 -134394,O=C(/C(N=Nc1cccc(C(F)(F)F)c1)=C(/O)c1cccs1)C(F)(F)F,0,0.37955078,7997 -134397,S=C1SCN(CC2CC2)CN1CC1CC1,1,0.3187935,11040 -134398,O=C1CSC(c2cccnc2)N1CC1CC1,0,0.10064853,27971 -134401,COc1ccc(N2C(=O)CC(SCc3ccc(Cl)cc3)C2=O)cc1,0,0.40544644,6948 -134410,CN(NC(=O)Nc1ccccc1)c1cnn(C)c(=O)c1Cl,0,0.3610723,8855 -134416,COc1ccc(CN=C(C#N)C2=C(O)c3ccccc3C2=O)cc1,0,0.6942235,991 -134418,Cc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n(C)n1,0,0.38547453,7754 -134421,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2,0,0.17703864,22119 -134427,Cc1nnsc1C(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.24544835,16084 -134440,CCOC(=O)c1cn2nc(N3CCCCC3)ccc2n1,0,0.20521577,19523 -134451,S=c1[nH]nc(-c2cccc3ccccc23)n1-c1cccnc1,0,0.41062298,6749 -134454,O=C(OCC1CC(c2ccccc2)=NO1)c1ccco1,0,0.21155721,18966 -134456,c1ccc(CN(Cc2ccccc2)c2ncnc3c2nnn3Cc2ccccc2)cc1,0,0.5082354,3903 -134460,c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cccs4)SC3)cc2)cc1,0,0.7021266,913 -134464,c1ccc(CN(Cc2ccccc2)c2c3c(nc4ncnn24)CCC3)cc1,0,0.39477155,7368 -134467,Cn1nc(-c2ccccc2)cc1NC(=O)C1CCCCC1,0,0.23188812,17187 -134476,COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc2ccccc2c1,0,0.6339804,1647 -134482,C=CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)n1C,0,0.16566521,23108 -134483,N=c1c2c3c(sc2ncn1Nc1ccccc1)CCC3,0,0.4962972,4190 -134486,Cn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccncc1,0,0.14681171,24827 -134491,O=C(CN1CCCCC1)Nc1scc2c1c(=O)oc1ccccc12,0,0.17997612,21859 -134494,N#CC(C(=O)c1ccccc1)=C1SCCS1,0,0.3031685,11949 -134514,OC(CNCCNc1ncccc1C(F)(F)F)COc1ccc(F)cc1,0,0.31654134,11157 -134541,CC(C(c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-],0,0.20239721,19781 -134545,CN(C)/C=C1\C(=O)N(c2ccc(F)cc2F)C(c2cccnc2)S1(=O)=O,0,0.35051462,9344 -134560,NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N,0,0.5147445,3757 -134562,CSC(=Nc1ccccc1)C(C#N)c1nc2ccccc2[nH]1,0,0.30277964,11971 -134563,O=C(Nc1ccc2ccccc2n1)C1CCCCC1,0,0.36642268,8580 -134575,Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O,0,0.28576335,13105 -134576,CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,0,0.3535969,9221 -134577,COC(=O)c1scc(C)c1N1C(=O)c2ccccc2C1=O,0,0.21868187,18329 -134578,CN1CCN(c2ncnc3c2cnn3C)CC1,0,0.26376125,14710 -134582,Clc1ccc(CSc2nncn2-c2ccc3c(c2)OCCO3)cc1,1,0.12217431,26688 -134592,Cc1nc(-c2c(C(=O)NNC(=O)Nc3c(C)cccc3C)noc2C)cs1,0,0.25689477,15255 -134593,C=CCn1c(-c2sc3nc(C)cc(C)c3c2N)n[nH]c1=S,0,0.34854054,9425 -134607,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCC(C(F)(F)F)CC2)nc1,0,0.31074402,11491 -134608,Cc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1,0,0.6563235,1363 -134611,CN1c2ccsc2C(=O)/C(=C\Nc2cccc(C(F)(F)F)c2)S1(=O)=O,0,0.4232103,6295 -134616,Cc1ncn2cc(-c3ccc(Cl)cc3Cl)[nH]c(=O)c12,0,0.51373744,3780 -134621,O=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1,0,0.17958008,21899 -134624,O=c1ccc(-c2ccccc2)no1,0,0.30006713,12151 -134625,N#Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1,0,0.61802703,1882 -134636,O=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2oc1=O,0,0.44742736,5583 -134641,COc1ccc(CN2C(=O)CSC2c2ccccn2)cc1,0,0.28765774,12960 -134644,COc1ccccc1Cn1[nH]nnc1=S,0,0.20339483,19678 -134691,O=C(c1cc2ccccc2o1)N1CC=C(c2ccccc2)CC1,0,0.39724275,7276 -134692,CC1(C)Cc2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2O1,0,0.38166317,7916 -134695,O=C(NCc1csc(-c2cccs2)n1)C1CC1,0,0.14370112,25078 -134698,Cc1nn(-c2ccccc2)nc1CNC(=O)C1CC1,0,0.27765235,13685 -134716,C#CC1(NC(=O)NC(=O)c2c(F)cccc2F)CCCCC1,0,0.13262217,25952 -134717,O=C(NC(=O)c1ccccc1N1CCCCC1)Nc1ccc(Br)cc1,0,0.28994521,12773 -134718,O=C(NC(=O)c1ccccc1F)OCc1ccc(Cl)cc1Cl,0,0.27869868,13606 -134724,O=[N+]([O-])c1ccc(Sc2ncc3ccccn23)nc1,0,0.422543,6321 -134725,Cc1cc(Oc2ncccc2[N+](=O)[O-])c2cc(Cl)ccc2n1,0,0.6480687,1460 -134726,COc1ccc2sc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)nc2c1,0,0.6016118,2119 -134730,c1ccc(-c2nc(-c3ccncc3)n[nH]2)nc1,0,0.21814798,18373 -134737,O=S(=O)(Nc1ccc2ccccc2n1)c1ccc2c(c1)CCO2,0,0.5504158,3010 -134740,O=S(=O)(NCC(O)c1ccccc1)c1ccc(-c2ccccn2)s1,1,0.4479197,5571 -134752,O=C(CC(Nc1ccccc1)c1ccccc1)C1CC1,0,0.26926148,14296 -134760,O=C1c2ccccc2-c2cccc(C(=O)N3CCCCC3)c21,0,0.49797052,4151 -134761,O=C(c1cccc2c1-c1ccccc1C2)N1CCCCC1,0,0.26318333,14755 -134766,CCc1c(O)c(-c2ccccc2)c(=O)n(-c2ccccn2)c1-c1ccccc1,0,0.53856766,3250 -134769,O=C(c1nc(SCc2ccc([N+](=O)[O-])cc2)n2ccccc12)C(F)(F)F,0,0.2535597,15490 -134778,Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(=S)[nH]1,0,0.572408,2628 -134781,CN(/N=C/Cc1nnnn1-c1ccc(Cl)cc1)c1ccccc1,0,0.44757164,5579 -134810,Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1,0,0.55704135,2891 -134822,CSc1c(-c2ccccn2)c(N)nn1C(=O)C1CC1,0,0.36688086,8560 -134829,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1Oc1ccccc1,0,0.42102525,6373 -134831,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)s1,0,0.4212404,6366 -134834,Cc1onc(-c2ccccc2)c1CNC(=O)CN1C(=O)c2ccccc2C1=O,0,0.1360365,25673 -134840,O=C1CN(c2cc(Cl)cc(Cl)c2)C(=O)CN1/N=C/c1cccnc1,0,0.2986786,12229 -134845,O=C1COCC(=O)N1CCc1c[nH]c2ccccc12,0,0.2530409,15514 -134864,Cn1c(=O)cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21,0,0.5359568,3296 -134867,Cn1c(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2n(C)c1=O,0,0.14691621,24815 -134869,COc1ccc(-c2ocnc2C(=O)N2CCN(Cc3cccnc3)CC2)cc1,0,0.21189348,18941 -134872,O=C(NCCc1cccs1)C1CC1,0,0.19877476,20124 -134874,Cc1nn(-c2ccccc2)nc1CNC(=O)C1CCC1,0,0.27627262,13791 -134878,Cc1noc(C)c1NC(=O)NC(c1ccccc1)c1ccccc1,0,0.2187135,18323 -134881,CSc1nsc(SC)c1C(=O)NC(=O)Nc1cccnc1,0,0.13712996,25602 -134893,Cc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C,0,0.34269747,9689 -134894,Cc1cc(C(=O)NCc2cccs2)nn1C,0,0.28445432,13205 -134895,O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.27395487,13959 -134899,CN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)cc2)CC1,0,0.29213792,12616 -134900,CN1CCN(c2ccc(CNC(=O)c3ccco3)cc2)CC1,0,0.2328282,17103 -134901,CN1CCN(c2ccc(CNC(=O)c3cc4ccccc4o3)cc2)CC1,0,0.32924068,10405 -134903,O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(N2CCOCC2)cc1,0,0.12038829,26795 -134905,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1N1CCOCC1,0,0.10874965,27539 -134907,O=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1,0,0.1644504,23216 -134909,O=C(NCc1csc(-c2cccs2)n1)C1CCCCC1,0,0.14505579,24969 -134911,O=C(NCc1csc(-c2cccs2)n1)c1ccsc1,0,0.16675207,23018 -134922,NC(=O)C1=CN(Cc2ccc(Cl)cc2)CCC1C(F)(F)F,0,0.3548223,9151 -134928,CSc1sc(C(=O)NCC2CC2)c2c1S(=O)(=O)N(C)c1ccccc1-2,0,0.25191435,15609 -134929,CN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O,0,0.34403956,9622 -134930,O=C(Cc1nc(-c2cnccn2)no1)NNC(=O)Nc1ccccc1,0,0.20479308,19562 -134937,CCOC(=O)c1sc(/S(C)=N\S(=O)(=O)c2cccc(Cl)c2)c2c1CCC=C2,0,0.5319156,3366 -134939,CCCCCCCCCCCCN1C(=O)CSC1c1cccnc1,0,0.13795641,25547 -134945,COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1,0,0.1894155,20992 -134946,COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccccn1,0,0.22753042,17553 -134968,Clc1ccc(-c2cc(-c3ccccn3)on2)c(Cl)c1,0,0.4627354,5139 -134977,Cc1nc(-c2nnc(-c3ccccc3)o2)c(C(F)(F)F)o1,0,0.2753069,13870 -134978,O=C(NCc1csc(-c2ccccc2)n1)c1cc(F)cc2c1OCOC2,0,0.506762,3939 -134979,O=C(NC1CCCCC1)c1cc(F)cc2c1OCOC2,0,0.3651234,8640 -134980,NC(=O)c1ccc(NC(=O)c2cccc3c2OCCCO3)cc1,0,0.31998026,10954 -134981,O=S1(=O)CCN(Cc2csc(-c3cccs3)n2)CC1,0,0.111215845,27403 -134987,Clc1ccc2c(c1)-c1[nH]ncc1CS2,0,0.44506478,5653 -135008,Cc1cc(NCc2cccnc2)no1,0,0.15321179,24267 -135014,Cn1c(=O)c2c(O)c(C=Nc3ccc(F)cc3)c(=O)n(C)c2n(C)c1=O,0,0.16642621,23045 -135017,O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl,0,0.23212151,17166 -135027,Cn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)c2ccccc2)n1,0,0.22449775,17798 -135032,O=C(Nc1ccccc1)Nc1ccc2nnsc2c1,0,0.317542,11110 -135034,O=C1CSC(c2cccnc2)N1Cc1cccnc1,0,0.14132245,25260 -135048,FC(F)(F)c1cc(-c2ccccn2)nc2cc(-c3ccccc3)nn12,0,0.5206459,3633 -135057,FC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1,0,0.23298137,17088 -135059,Cc1onc(-c2ccccc2)c1CNC(=O)C1COc2ccccc2O1,0,0.28835315,12910 -135073,CSc1sc(C(=O)N(C)C)c2c1S(=O)(=O)N(C)c1ccccc1-2,0,0.2638936,14702 -135076,CN1CCN(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22925,17408 -135077,N#Cc1nccnc1N1CCN(C(=O)Nc2ccccc2)CC1,0,0.14899926,24644 -135079,Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCc1ccccc1,0,0.10720137,27627 -135081,Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)Nc1ccccc1,0,0.11023722,27460 -135091,O=C(NCc1ccc(-c2csnn2)cc1)c1cccs1,0,0.31145224,11458 -135093,O=C(C1CC1)N1CCc2sccc2C1c1ccc(Cl)cc1,0,0.27748758,13701 -135095,O=C(Oc1ccc(-c2csnn2)cc1)C1CC1,0,0.22130984,18097 -135096,O=C(Nc1cccc(-c2nnco2)c1)c1cccs1,0,0.3137714,11325 -135097,O=C(Nc1ccccc1)c1ncoc1-c1ccc(Cl)cc1,0,0.31953156,10982 -135100,COc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1,0,0.3115469,11451 -135111,O=C(NCc1cccnc1)c1cnc2ccccc2n1,0,0.24201897,16337 -135112,O=C(c1cc(F)cc2c1OCOC2)N1CCN(c2ccc(F)cc2)CC1,0,0.36991963,8407 -135119,CSc1c(-c2ccccn2)c(N)nn1C(=O)C1CCC1,0,0.37454894,8214 -135127,COC(=O)C(Cc1csc2ccc(Cl)cc12)NC(=O)c1ccc(Cl)cc1,0,0.23042588,17302 -135132,O=S(=O)(c1ccc(N2CCOCC2)nc1)N(Cc1ccccn1)Cc1ccccn1,0,0.19002475,20948 -135134,O=C(NCc1ccc(-c2csnn2)cc1)c1cc(Cl)cc(Cl)c1,0,0.41883314,6438 -135137,COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2,0,0.16244544,23386 -135138,Cc1nc(C2COc3ccccc3O2)sc1C(=O)O,0,0.1970737,20268 -135141,Cc1ccc(S(C)(=O)=NS(=O)(=O)c2cccc3nsnc23)cc1,0,0.37108907,8354 -135145,Cc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1,0,0.5151983,3749 -135146,Cc1sc2c(c1C)C(O)=C(C(=O)Nc1ccccc1)S(=O)(=O)N2C,0,0.33463597,10117 -135150,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccccn2)CC1,0,0.32812324,10482 -135159,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccn1)S(=O)(=O)N2C,0,0.4443872,5676 -135160,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C,0,0.36694434,8558 -135163,COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1,0,0.5075049,3922 -135165,O=C(NCc1csc(-c2cccs2)n1)C1CCC1,0,0.14505579,24970 -135168,O=C(C1CCCCC1)N1CCc2[nH]c3ccc(F)cc3c2C1,0,0.28235015,13369 -135176,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1,0,0.21231581,18900 -135177,O=C(O)c1cncc(C#CCC2CCCCC2)c1,0,0.22482468,17774 -135187,CC(C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1)n1nnc(N2CCOCC2)n1,0,0.1505396,24501 -135188,CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1,0,0.33417517,10136 -135191,Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C,0,0.24613987,16038 -135192,Cn1nc(C2CC2)cc1NC(=O)CC(CC(=O)O)c1ccccc1,0,0.16429137,23226 -135193,O=C(O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,0,0.18547127,21363 -135202,CCc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCO3)c1,0,0.39078555,7527 -135219,Cn1nccc1NC(=O)CC(CC(=O)O)c1ccccc1,0,0.20417362,19615 -135221,Cn1nccc1NC(=O)c1nccnc1C(=O)O,0,0.10332129,27841 -135227,O=C(O)c1ccccc1C(=O)NC1Cc2ccccc2C1,0,0.16735986,22968 -135240,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1,0,0.5127093,3806 -135248,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCOCC1,1,0.18890586,21039 -135255,COc1ccc(OC)c(S(=O)(=O)NCc2ccc3c(c2)CCO3)c1,0,0.39550167,7341 -135261,O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1,0,0.566458,2729 -135262,O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNS(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.23927942,16557 -135264,Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3C)cc2)no1,0,0.37637943,8129 -135266,CS(=O)(=O)NNC(=O)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl,0,0.20269705,19754 -135268,C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O,0,0.25698847,15247 -135270,O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21,0,0.13556145,25710 -135276,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccn1)Cc1ccccn1,0,0.30601,11773 -135293,O=C(O)CSc1nnc(Cc2cccc3ccccc23)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0.1861586,21301 -135296,O=C(O)c1cc(-c2ccco2)nc2cc3ccccc3cc12,0,0.4489289,5537 -135302,CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1,0,0.26638567,14530 -135313,CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cccc12,0,0.2869396,13019 -135315,O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccs1,0,0.23549408,16878 -135317,O=S(=O)(NCCc1ccccn1)c1ccc(-c2ccccn2)s1,0,0.3470707,9493 -135320,O=C(O)CC1(CC(=O)Nc2ccc3c(c2)C(=O)OC3)CCCCC1,0,0.1686218,22848 -135321,Cn1nccc1NC(=O)CC1(CC(=O)O)CCCCC1,0,0.16116923,23512 -135322,O=C(O)CC1(CC(=O)Nc2ccc3sccc3c2)CCCCC1,0,0.156758,23929 -135325,CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)C3=O,0,0.23211594,17167 -135347,Cc1cc(/C=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)no1,0,0.38854265,7639 -135350,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1,0,0.15693,23908 -135351,N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(Cl)cc1,0,0.28594533,13090 -135352,O=S(=O)(c1ccccc1Oc1ccc(Cl)cc1Cl)N1CCCCC1,0,0.32620454,10589 -135353,O=C(O)C1CCN(C(=O)c2cc(F)cc3c2OCOC3)CC1,0,0.17493346,22310 -135387,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1,0,0.22244485,17978 -135390,O=C(O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.10716726,27629 -135398,O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc2c(c1)OCCO2,0,0.15421978,24167 -135402,Cc1nc2ccccn2c1-c1ccnn1S(=O)(=O)c1ccc(F)cc1,0,0.4592673,5248 -135410,O=C(Nc1ccccc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1,0,0.30796885,11657 -135414,FC(F)(F)COc1cc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc(OCC(F)(F)F)n1,0,0.23447882,16976 -135420,O=S(=O)(Nc1cccc2ccccc12)c1cccc2nonc12,0,0.49477234,4242 -135427,O=C(CSc1n[nH]c(=O)n1-c1cccnc1)N1CCOCC1,0,0.06615083,29180 -135431,Cn1cnc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c1,0,0.4589653,5254 -135448,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)N1CCOCC1,0,0.07006177,29101 -135462,CC1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1,0,0.16314149,23319 -135467,Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O,0,0.49618325,4199 -135472,O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCC2(CC1)OCCO2,0,0.22203988,18023 -135473,O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,0,0.34209725,9726 -135474,O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1C1CCCCC1,0,0.38162124,7917 -135476,O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1,0,0.1952067,20449 -135477,CCCCN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O,0,0.3463895,9532 -135478,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1,0,0.24856979,15852 -135480,COC(=O)c1cc(S(=O)(=O)N(C)C2CCCCC2)oc1C,0,0.14758109,24759 -135485,CN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccccn2)s1,0,0.2913277,12678 -135489,COc1ccc(N=Nc2cc(C)c(O)c(CN3CCCCC3)c2)cc1,0,0.48182377,4601 -135499,O=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1,0,0.21241018,18892 -135510,O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1,0,0.26701003,14483 -135514,Cc1cc(=O)oc2cc(NC(=O)CC3(CC(=O)O)CCCC3)ccc12,0,0.24861623,15851 -135520,Cc1nnsc1C(=O)NNC(=O)c1cccc2ccccc12,0,0.39327562,7421 -135531,O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2ccccc2c1,0,0.499146,4122 -135535,COc1ccc(S(=O)(=O)Nc2ccc3oc4ncccc4c(=O)c3c2)cc1OC,0,0.5304676,3403 -135537,Cc1[nH]c2ccccc2c1SCc1n[nH]c(=S)n1C,0,0.14500582,24978 -135547,NNC(=O)c1oc2nc(-c3ccco3)cc(-c3ccco3)c2c1N,0,0.89926034,59 -135557,O=c1[nH]n(CCO)c(=O)c2cccnc12,0,0.3638972,8710 -135560,O=C1OCc2ccc(NC(=O)c3sccc3Cl)cc21,0,0.38293418,7865 -135562,NNC(=O)c1nc(-c2cccc(-n3cccc3)c2)no1,0,0.35755488,9023 -135566,NC(=O)c1sc(-c2ccsc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1,0,0.38098505,7935 -135574,S=c1[nH]nc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.26185894,14872 -135580,O=C(NCc1ccco1)NC(=O)c1csc([N+](=O)[O-])c1,0,0.3330077,10207 -135583,O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)Nc1cccc(Cl)c1,0,0.36400965,8703 -135584,Cc1nc(C)c(C(=O)NNC(=O)Nc2ccc(Cl)cc2)s1,0,0.28356183,13277 -135588,O=C1CS/C(=N/N=C\c2ccn[nH]2)N1,0,0.37444094,8220 -135595,O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccncc2)CC1,0,0.25735894,15219 -135601,O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1ccncc1,0,0.37832782,8054 -135605,Cc1cn(Cc2ccccc2Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O,0,0.115087055,27149 -135606,O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1ccc(Cl)cc1,0,0.48393005,4541 -135607,S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1,0,0.13300711,25923 -135611,O=C(O)CC1(CC(=O)Nc2ccc3ccccc3n2)CCCCC1,0,0.21681266,18481 -135617,O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1cccs1,0,0.5971271,2185 -135623,N#Cc1c(-c2cccs2)cc(-c2cccs2)[nH]c1=O,0,0.6618691,1311 -135624,O=c1[nH]cc(N2CCCCCC2)c(=O)[nH]1,0,0.1908909,20861 -135626,COc1cccc(-c2c3c([nH]c(=O)c2C#N)CCc2cc(OC)ccc2-3)c1,0,0.8473832,144 -135629,Cc1cc(-c2nnc(CSc3nnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)o2)ccc1[N+](=O)[O-],0,0.4493801,5525 -135635,Nc1c(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)cnn1-c1ccccc1,0,0.5279,3464 -135636,Cc1nc(-c2cccnc2)sc1C(=O)N/N=C/c1ccccc1Cl,0,0.7801415,383 -135648,Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1,0,0.61428505,1937 -135651,O=c1[nH]c(-c2ccc(Cl)cc2)nc(=S)[nH]1,0,0.41239235,6695 -135658,O=C(NC(=O)c1ccccc1O)c1ccc2c(c1)CCO2,0,0.7047166,892 -135663,COc1ccc(-n2c(-c3cc(-c4ccccc4)sc3N)n[nH]c2=S)cc1,0,0.48504552,4514 -135668,Nc1c(NCc2ccccc2)c(=O)c1=O,0,0.33385247,10156 -135675,O=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1cccc(Cl)c1,0,0.5779716,2514 -135676,COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccccc3)cc12,0,0.6392438,1574 -135681,Cn1ccc(/C=N/N=C2/NC(=O)CS2)n1,0,0.34957275,9380 -135685,O=C(NCc1ccc(-c2csnn2)cc1)C1CC1,0,0.17206785,22548 -135692,O=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12,0,0.46549484,5052 -135696,O=C(NNC(=O)c1ccc2nonc2c1)Nc1ccc(Cl)cc1,0,0.39302978,7431 -135701,Cc1csc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1C(N)=O,0,0.07463827,28991 -135702,O=C1OC(COc2ccc(Br)cc2)CN1c1ccccc1,0,0.39518473,7354 -135707,Nc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12,0,0.6356262,1623 -135712,O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccs1,0,0.46965176,4946 -135717,N/C(=N\OC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1,0,0.29888207,12216 -135721,COC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1,0,0.44535807,5642 -135726,O=C(c1ccc(-n2cccn2)cc1)N1CCc2ccccc2C1,0,0.40640542,6915 -135731,O=C(Nc1ccc2ccccc2n1)Nc1cccs1,0,0.4137066,6641 -135739,CSc1sc(C(=O)Nc2ccc(F)cc2F)c2c1C=CCC2,0,0.4084959,6837 -135740,S=c1nccc(-c2ccc3c(c2)CCO3)[nH]1,0,0.40425342,7010 -135743,S=c1[nH]nc2nnc3ccccc3n12,0,0.11420101,27216 -135748,CCOC(=O)N1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1,0,0.46238542,5150 -135750,Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCN(C)CC1,0,0.23688726,16762 -135752,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,0,0.5405971,3202 -135759,O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1,0,0.28901982,12858 -135760,Cc1ccc(NNC(=O)Nc2ccc(Cl)cc2)nn1,0,0.30603534,11771 -135764,O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCCO2,0,0.339575,9859 -135765,O=C1CSC(=S)N1/N=C/c1cccnc1,0,0.13996647,25385 -135768,O=C(Cn1c(=O)oc2cccnc21)Nc1ccccc1Oc1ccc(Cl)cc1Cl,0,0.30243465,11999 -135773,O=C(CSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1)Nc1cccc(Cl)c1,0,0.3249514,10656 -135778,Cc1nc(-c2cc(C#N)c(=O)[nH]c2C)cs1,0,0.5012915,4068 -135781,S=c1[nH]c2cc3c(cc2[nH]1)OCCO3,0,0.40384373,7016 -135789,COC(=O)C1=C(O)C2(C(=O)O)CC(C(=O)OC)=C(O)C(C(=O)O)(C1)C2,0,0.19651328,20313 -135792,N#Cc1c(-c2cccs2)nc(SCC(=O)c2ccc(Br)cc2)[nH]c1=O,0,0.3230321,10779 -135799,Cc1csc2c(SCC(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)ncnc12,0,0.17290993,22464 -135801,O=C(/C=C/C(=O)NCc1cccs1)NCc1cccs1,0,0.23249558,17141 -135805,O=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1Cc1ccccc1,0,0.37383342,8244 -135856,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccnc2)=NO1,0,0.5245268,3542 -135861,O=C1c2nc3cc(-c4ccco4)[nH]n3c(=O)c2CN1Cc1ccccc1,0,0.3154242,11219 -135866,O=c1cc(CSc2n[nH]c(=O)n2C2CC2)c2ccc(O)cc2o1,0,0.21858317,18337 -135882,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1,0,0.28480926,13172 -135884,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)cc1,0,0.3371228,9982 -135888,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CCC1,0,0.46950015,4952 -135898,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CC1,0,0.5126694,3808 -135899,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnnc4)c3)cc2C(F)(F)F)CC1,0,0.46834522,4977 -135912,O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CCCCC1,0,0.5070592,3930 -135929,CN1C(C(=O)NCCc2cccs2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.26871458,14335 -135936,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.5508622,3000 -135951,Cc1nc(C(=O)NCc2ccccc2)sc1C1(C)CC(c2cccnc2)=NO1,0,0.36570412,8614 -135960,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4cc5ccccc5cc43)C21,0,0.20144686,19881 -135964,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3[nH]cnc3n2)cc1,0,0.5547914,2937 -135965,Nc1ccccc1CNc1nc(NCCO)nc2c1ncn2CCN1CCOCC1,0,0.589938,2301 -135979,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnnc2ccccc12,0,0.62263954,1810 -135980,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cnccn1,0,0.4829053,4573 -135981,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.66019166,1330 -135982,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.62502146,1765 -135985,CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1,0,0.62252575,1812 -135986,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,1,0.7285051,698 -135987,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccn4C)c3)cc2C(F)(F)F)CC1,0,0.5509226,2998 -135989,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4csc(-c5ccncc5)n4)c3)cc2C(F)(F)F)CC1,0,0.6440435,1509 -135990,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1,1,0.49815136,4146 -135999,Cc1nc(C(=O)N2CCOCC2)sc1C1(C)CC(c2ccccc2)=NO1,0,0.16506441,23168 -136000,C(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2,0,0.49001214,4400 -136002,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.13851264,25510 -136003,CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1,0,0.14928602,24616 -136004,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.13990356,25391 -136011,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCC2)c([N+](=O)[O-])c1,0,0.14380188,25070 -136018,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1,0,0.17205104,22550 -136022,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1,0,0.20779496,19295 -136025,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1,0,0.14620154,24872 -136041,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1,0,0.14620154,24873 -136062,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCC2CC2)c([N+](=O)[O-])c1,0,0.13816385,25528 -136064,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1,0,0.14620154,24874 -136067,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1,0,0.11232588,27332 -136068,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.13178706,26009 -136070,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1,0,0.16064304,23572 -136073,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1,0,0.13106723,26061 -136078,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2,0,0.24997148,15745 -136079,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.2517476,15624 -136108,COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2,0,0.49173883,4338 -136124,COc1cc(O)c(C(CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.34880453,9413 -136128,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccoc2)cc1F,0,0.26178443,14880 -136151,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2,0,0.3976258,7263 -136164,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC(C)C1)c1ccc2c(c1)OCO2,0,0.1651946,23159 -136166,COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.16701326,23003 -136186,COc1ccc(C2/C=C\CN(C(=O)C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.2208112,18134 -136188,COc1ccc(C2/C=C\CN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.26300636,14768 -136191,COc1ccc(C2/C=C\CN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.26904672,14311 -136203,O=C1C2C(c3cccc(/C=C/c4ccccc4)c3)CC=CC2C(c2ccc3ccccc3c2)N1Cc1ccccc1,0,0.31934083,11003 -136204,COc1ccc(-c2cc3ccccc3s2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.4238544,6269 -136210,COc1ccc(-c2ccoc2)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1,0,0.3268819,10549 -136213,O=C1C2C(c3cccc(/C=C/c4ccccc4)c3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1,0,0.37704727,8100 -136232,COc1ccc(C2/C=C\CN(S(=O)(=O)/C=C/c3ccccc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.3589497,8956 -136243,COc1cc(O)c(C(CCN2CCCC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.3624533,8804 -136250,C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2cc3ccccc3s2)cc1F,0,0.3852522,7764 -136262,COc1cc(O)c(C(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.3443987,9608 -136269,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,0,0.33811742,9932 -136272,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC1)c1ccc2c(c1)OCO2,0,0.67209816,1213 -136276,COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccs3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.40268508,7061 -136278,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.46785748,4995 -136280,COc1ccc(C2/C=C\CN(C(=O)OCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.3126867,11385 -136283,COc1ccc(C2/C=C\CN(Cc3ccco3)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.33181912,10282 -136311,COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.1457183,24914 -136312,COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1,0,0.4746783,4811 -136314,COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1,0,0.4194647,6422 -136322,COc1ccc(C2/C=C\CN(C(=O)C3CC3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.35537198,9122 -136342,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccoc2)N1Cc1ccccc1,0,0.26097587,14948 -136345,O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc3ccccc3c2)N1Cc1ccccc1,0,0.3159611,11193 -136350,COc1ccc(C2/C=C\CN(C(=O)C3CCCC3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.37030917,8390 -136364,COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1,0,0.34323356,9660 -136376,C=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)C1COCc1ccccc1,0,0.27597117,13812 -136377,COP1(=O)C[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)O1,0,0.28386393,13248 -136378,O=P1(Oc2ccccc2)CC=C[C@H](COCc2ccccc2)O1,0,0.32495442,10655 -136379,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccc4nsnc34)ccc(O)c12,0,0.4530397,5424 -136380,COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)cc(=O)c3c2O)cc1,0,0.4887011,4438 -136420,O=C1N[C@@H](Cc2ccccc2)[C@@H](c2ccco2)O1,0,0.2630518,14764 -136423,O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccs3)ccc(O)c12,0,0.49181044,4335 -136426,Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12,0,0.28642684,13063 -136436,Cc1ccc(/C=C/C(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1,0,0.64049125,1556 -136437,C[C@H]1OP(=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-],0,0.36484715,8655 -136438,COP1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1,0,0.3003356,12127 -136441,COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1,0,0.19099644,20856 -136444,COc1ccc([C@H]2C=C3CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccs2)cc1,0,0.11771127,26966 -136448,C=CC1CN(CC(=O)OC)S(=O)(=O)c2ccccc21,0,0.16962801,22761 -136453,C[C@@H]1C=CCP(=O)(Oc2ccccc2)O1,0,0.34833455,9438 -136454,C[C@H]1OP(=O)(Oc2ccccc2)C[C@@H]2O[C@@H]21,0,0.24253611,16307 -136466,O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccs1,0,0.59699446,2186 -136468,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.25518948,15371 -136469,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,0,0.13618995,25662 -136472,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.17655146,22161 -136483,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C,0,0.27426445,13928 -136492,O=C1CCCN1CC#CCN1CCCC1,0,0.16252306,23380 -136500,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1,0,0.32382455,10717 -136501,COc1cc(C(=O)c2cocc2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,1,0.65037626,1438 -136502,COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C,1,0.12439305,26532 -136510,CC1C(C)N1CC(O)Cn1ccnc1[N+](=O)[O-],0,0.27181703,14112 -136513,O=C1OCC/C1=C\OCCCO/C=C1\CCOC1=O,0,0.50783753,3914 -136514,COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4,0,0.575168,2567 -136515,COC(=O)c1ccc(=O)c2nc3/c(=C/O)c(O)cc(=O)c3[nH]c12,0,0.35946476,8929 -136516,CCCCCc1nc2c(c3c1CCCC3)CCCC2,0,0.3662023,8590 -136517,Cc1ccccc1NC(=O)NCCN1CC1,0,0.12475538,26495 -136530,CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1,0,0.6562039,1366 -136531,COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1,1,0.43423918,5964 -136589,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,0,0.18005326,21855 -136603,CCC(C)C1O[C@]2(C=CC1C)CC1CC(C/C=C(\C)[C@H](OC3CC(OC)C(O[C@H]4CC(OC)[C@@H](O)C(C)O4)C(C)O3)[C@@H](C)/C=C/C=C3\COC4C(O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2,0,0.5818905,2448 -136606,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)cc1,0,0.38398057,7820 -136664,CC(=O)NC1SCCC1=O,0,0.20683439,19365 -136681,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4OC(C)C(O)C(N)C4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1,0,0.33341444,10180 -136683,COC1CC(O[C@H]2/C(C)=C/CC3CC(C[C@]4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)[C@H]3C=C(C)/C(=N/O)C4OC/C(=C\C=C\[C@@H]2C)[C@@]43O)OC(C)C1O,0,0.53902173,3240 -136695,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0,0.44960502,5517 -136708,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.48917422,4426 -136712,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.5068661,3938 -136718,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,0,0.19147955,20824 -136719,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0,0.23417167,16995 -136720,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0.5318715,3368 -136721,Nc1nc(/C(=C/CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,0,0.15496199,24093 -136722,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,0,0.35509676,9131 -136730,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,0,0.14231692,25192 -136731,CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)C(C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)CC(C)C(=O)C(C)C3N(C2)C(=O)O[C@]13C,0,0.29451618,12475 -136732,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0,0.22854084,17473 -136733,COC(=O)N/N=C/C1=C[N+](=O)c2ccccc2[N+]1=O,0,0.30612603,11766 -136747,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,0,0.17960227,21895 -136751,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,0,0.2854667,13126 -136757,O=C1c2c(O)cccc2C(O[C@@H]2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,0,0.61976486,1853 -136758,C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@]2(C)C=CC(=O)C=C12,0,0.1082366,27571 -136773,CC1(C)C(O[C@H]2OC(C(=O)O)[C@@H](O[C@H]3O[C@@H](C(=O)O)C(O)C(O)C3O)C(O)C2O)CC[C@]2(C)C1CC[C@]1(C)C3CC[C@]4(C)CC[C@](C)(C(=O)O)C[C@H]4C3=CC(=O)C12,0,0.24338944,16240 -136778,CNC1CC(N)[C@H](O)[C@@H](O[C@@H]2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)O[C@@H]3[C@H]2O)C1O,0,0.21154365,18967 -136783,CC1CC[C@]2(NC1)OC1C3CCC4CC(O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@@H](OC7OCC(O)[C@@H](O)[C@@H]7O[C@H]7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)CC[C@@]4(C)C3CC[C@]1(C)C2C,0,0.19110884,20848 -136784,CC1C2CCC3C4CC=C5CC(N(C)C)CC[C@@]5(C)C4CC[C@@]32CN1C,0,0.41355544,6645 -136786,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,0,0.5417465,3182 -136787,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0,0.1716556,22586 -136791,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,0,0.43459255,5956 -136793,CCC1OC(=O)C[C@H](O)C(C)[C@@H](O[C@@H]2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)/C=C/C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC,0,0.21097234,19022 -136821,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0,0.112368934,27330 -136832,Clc1cccc(SC2CCNCC2)n1,0,0.2857084,13108 -136852,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,0,0.22142874,18086 -136853,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0.4933751,4286 -136906,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,0.6094495,2010 -136923,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,0,0.30509993,11834 -136931,CN1C(=O)CCC1c1cccnc1,0,0.15509182,24082 -136961,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,0,0.2691996,14300 -136963,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,0,0.5283172,3456 -136965,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1,0.56391704,2773 -136966,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,0,0.32530928,10633 -136968,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,0.5223101,3586 -136970,c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,0,0.34105104,9790 -136976,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0,0.5579069,2876 -136994,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0,0.3063279,11753 -136995,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0,0.55447173,2944 -137009,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,0,0.7388215,641 -137017,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,0,0.31203762,11421 -137032,COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C,0,0.111699365,27377 -137073,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0,0.5173777,3699 -137074,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,0,0.21082799,19039 -137077,C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O,0,0.11480248,27170 -137093,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,0.32033986,10940 -137095,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0,0.4254653,6216 -137133,N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1,0,0.21792743,18391 -137135,C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)SC12,0,0.09787033,28115 -137136,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,0,0.1049973,27753 -137137,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,0,0.10019541,27990 -137139,O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,0.167073,23000 -137140,C[C@@H]1C(SC2Cn3cnc[n+]3C2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12,0,0.13722327,25597 -137145,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,0,0.2566834,15267 -137149,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,0,0.35153323,9308 -137151,C=C1C(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,0,0.34649757,9524 -137153,Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,0,0.49883696,4131 -137158,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,0,0.20131397,19893 -137159,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0,0.70337826,905 -137162,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21C,0,0.2269727,17605 -137164,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0,0.76610124,458 -137172,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,0,0.10968668,27496 -137175,C[C@]12CCC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3[C@@H]4C[C@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,0,0.409685,6785 -137176,CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,0,0.08487495,28657 -137181,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,0,0.39005345,7553 -137183,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0,0.22238821,17984 -137185,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,0,0.25347656,15493 -137192,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0,0.055207383,29382 -137193,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0,0.6161168,1905 -137194,C=C1NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2N1,0,0.20230258,19794 -137198,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,0,0.18758966,21161 -137199,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0,0.08167595,28765 -137204,CC(=O)NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0,0.18955252,20980 -137333,CC1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0,0.13650648,25647 -137353,C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,0.42059308,6384 -137371,O=C(OOC(=O)c1ccccc1)c1ccccc1,0,0.29606694,12378 -137382,O=C(OC[C@@H]1O[C@@](O)(COC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1,0,0.2542678,15439 -137384,CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,0,0.4057331,6936 -137428,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,0,0.49664453,4182 -137429,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0,0.4060198,6924 -137442,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0,0.2853626,13132 -137466,c1ccc2sc(SNC3CCCCC3)nc2c1,0,0.26764745,14427 -137474,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3csc(N)n3)[C@H]2SC1,0,0.06991237,29104 -137481,C/C=C1/NN(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1CCOc1ccccc1,0,0.30711702,11709 -137493,c1cc2c(c(N3CCNCC3)c1)OCCO2,0,0.27003014,14240 -137494,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,0,0.45508727,5364 -137521,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,0,0.6052387,2067 -137528,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,0,0.23074406,17272 -137533,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,0,0.431366,6036 -137565,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0,0.10684587,27647 -137569,Cc1cccc(C)c1NC(=O)NC1=CCCN1C,0,0.1906274,20890 -137572,c1ccc(C2(N3CCCC3)CCCCC2)cc1,0,0.21081701,19041 -137573,c1csc(C2(N3CCCCC3)CCCCC2)c1,0,0.15468103,24123 -137578,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0,0.28944245,12818 -137587,N#CC1(N2CCCCC2)CCCCC1,0,0.36862528,8473 -137588,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,0,0.17822088,22021 -137597,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2,0,0.25718167,15232 -137598,O=C1CCCCC1CN1CCCCC1,0,0.20212547,19809 -137615,O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1,0,0.192457,20723 -137622,CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(O)CCC4(C)C3CCC21C,0,0.18385087,21520 -137628,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,0,0.3599156,8894 -137653,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,0,0.20208815,19811 -137666,C=C(NCc1ccccc1)c1ccccc1O,0,0.4185821,6448 -137667,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,0,0.31471002,11266 -137669,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,0,0.18636844,21275 -137674,O=C1CC[C@H](C(=O)N[C@@H]2C[C@H]2c2ccccc2)N1,0,0.20473208,19574 -137689,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,0,0.42896098,6108 -137692,c1ccc2c(c1)OCC(CN1CCCCC1)O2,0,0.17020147,22716 -137705,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,0,0.26465482,14646 -137719,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0,0.36358342,8737 -137746,O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,0,0.6539181,1394 -137770,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,0,0.85758567,118 -137784,O=c1c(-c2ccccc2)c1-c1ccccc1,1,0.5453557,3101 -137790,CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)C(C)C)C(C)C,0,0.06520149,29204 -137793,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,0,0.47659785,4749 -137796,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,0,0.29638162,12362 -137799,NC[C@@H]1O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@H](O)[C@H](N)C[C@H](N)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3N)[C@H]2O)C(N)[C@H](O)[C@@H]1O,0,0.23307095,17075 -137811,O=C([O-])c1nc(=O)[nH]c(=O)[nH]1,0,0.18973538,20967 -137822,CCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,0,0.6793117,1142 -137823,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,0,0.6631233,1300 -137824,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,0,0.3523876,9266 -137829,O=C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2,0,0.36317244,8764 -137834,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,0,0.27565777,13834 -137840,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@@H]2O1,0,0.26799148,14397 -137861,CN(C)C1=C(C#N)C(c2ccccc2)=NP(N(C)C)(N(C)C)=N1,0,0.2553786,15359 -137863,CCn1ncc2c(OCc3ccc(C#N)cc3)cc(C)nc21,0,0.43834156,5838 -137864,C=C(C)c1cccc(C(C)(C)NC(=O)NCCCN2CCCC2=O)c1,0,0.18954018,20983 -137866,Cc1cc(=O)n2c(c1C#N)SC1CCCCC12O,0,0.27248397,14073 -137867,Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1,0,0.32668793,10559 -137874,O=S(=O)(c1ccc(Sc2nnc3ccccn23)nc1)N1CCOCC1,0,0.18972713,20968 -137878,O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,0,0.15449058,24144 -137879,Cc1cc(C)n(-c2nc(C)nc3c2cnn3-c2ccccc2)n1,0,0.3106039,11502 -137881,CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1,0,0.15757261,23839 -137885,O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)OCO2,0,0.110982396,27417 -137886,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cn2ccsc2n1,0,0.25250992,15551 -137890,CC(C)C1=C2CCCCC2NC(=O)N1,0,0.13926448,25450 -137894,Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C,0,0.16845016,22859 -137896,O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.23938386,16546 -137900,Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1,0,0.41789365,6486 -137903,Cc1cc(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(C)n1Cc1ccco1,0,0.29018876,12763 -137904,Cc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1,0,0.23369965,17030 -137907,CC1CCC2C(C1)c1sc(=O)[nH]c1SC2(C)C,0,0.29440975,12482 -137909,COC(=O)CCc1c(C)c(C(=O)c2ccco2)c2ccccn12,0,0.3698048,8413 -137912,CCc1nnc(NCC(=O)N2CCc3ccccc32)s1,0,0.1768893,22129 -137913,CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1,0,0.16752084,22947 -137915,CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.21157534,18962 -137916,Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1,0,0.07459525,28992 -137918,COc1ccccc1-n1cnnc1SC1CCOC1=O,0,0.15049796,24507 -137920,COC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1,0,0.042648386,29495 -137922,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCc2ccccc2C1,0,0.26815504,14382 -137924,CCCCNC(=O)Nc1ccnn1C1CCCCC1,0,0.22354625,17889 -137927,Cc1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)no1,0,0.043135867,29493 -137928,COc1cc(C(=O)Nc2nccs2)ccc1OCc1c(C)noc1C,0,0.36736616,8537 -137931,O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1,0,0.26668563,14509 -137935,C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O,0,0.17372528,22403 -137940,CC1=Nc2ncnn2C(c2ccccc2)/C1=N\O,0,0.3784063,8049 -137941,CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.087000705,28578 -137948,N#CC1=C(O)CCCn2c1nc1ccccc1c2=O,0,0.34785467,9461 -137951,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCc2ccccc21,0,0.12786455,26272 -137953,Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1,0,0.12714812,26325 -137954,O=C(Cn1nnc(-c2ccccc2)n1)OC1CCOC1=O,0,0.10469676,27769 -137955,CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)Cn1cnc2ccccc2c1=O,0,0.22011733,18189 -137956,Cc1nn(C)c(C)c1P(=S)(c1c(C)nn(C)c1C)N(C)C,0,0.5698,2667 -137957,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)n1,0,0.26331618,14746 -137963,O=C(Oc1ccc2c(c1)OCO2)c1ccncc1,0,0.24088754,16428 -137964,O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2,0,0.4410894,5766 -137966,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCc3ccccc3C2)n1,0,0.6240475,1784 -137967,CCOc1ncccc1C(=O)Oc1ccc2c(c1)OCO2,0,0.32083017,10903 -137969,Cc1noc(C)c1COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1,0,0.35951358,8926 -137974,CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccoc3)cc12,0,0.38836068,7647 -137983,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.34876105,9414 -137984,O=C(COC(=O)CCC1CCCC1)Nc1ccc(Cl)cn1,0,0.20205809,19816 -137985,Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C1CCCCC1,0,0.11987263,26831 -137986,O=C(OCCOc1ccc(Br)cc1)c1cnccn1,0,0.21215977,18916 -137989,Cc1cc(NC(=O)C2CCC2)n(-c2ccccn2)n1,0,0.2414163,16380 -137990,O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1,0,0.15754193,23844 -137991,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(=O)NCc3ccco3)c2n1,0,0.31530088,11227 -137996,Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1,0,0.08000678,28829 -137997,O=C1CN(C(=O)COC(=O)Cc2ccsc2)c2ccccc2N1,0,0.16970338,22754 -137998,c1ccc(-n2c(-c3ccncc3)nnc2N2CCOCC2)cc1,0,0.13592578,25682 -137999,O=C(Cn1nnc2ccccc2c1=O)NCc1ccco1,0,0.23252569,17136 -138001,O=S(=O)(Nc1ncnc2c1oc1ccccc12)c1ccc(Cl)s1,0,0.47477353,4806 -138002,O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)NC1CC1,0,0.1459087,24899 -138007,c1cncc(-c2nn[nH]n2)c1,0,0.20954247,19160 -138009,Cc1ccc(C=NCc2ccncc2)c(O)c1,0,0.30880752,11602 -138013,NC(=O)NC(CC(=O)OCC(=O)NC(=O)NCc1ccco1)c1ccc(Cl)cc1,0,0.1519331,24376 -138014,Cc1ccc2nc(CSc3nnc(-c4ccco4)n3-c3ccccc3)cc(=O)n2c1,0,0.3584376,8980 -138016,Cc1cc2nc(C(F)(F)F)[nH]c(=O)n2n1,0,0.29046342,12743 -138018,COc1ccccc1OCC(=O)NCC1CCCCC1,0,0.21476981,18660 -138019,Cc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)no1,0,0.050517045,29431 -138025,CN1CC(=O)NC1=NC(=O)c1cc(F)c(F)cc1Cl,0,0.27589846,13819 -138027,COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1,0,0.47197658,4878 -138028,Cc1cnc(C(=O)OCC(=O)c2csc(N3CCCCC3)n2)cn1,0,0.2164005,18512 -138029,Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,0,0.30916017,11586 -138032,c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1,0,0.47359124,4831 -138034,COc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1C1CCCCC1,0,0.4204384,6392 -138038,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)CC1,0,0.21325272,18797 -138044,O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1,0,0.13758135,25572 -138045,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1,0,0.30536985,11818 -138049,CCC(C)n1nccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1,0,0.26745343,14442 -138055,COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1,0,0.36784068,8510 -138061,Cc1ccccc1CSCC(=O)NC(=O)NCc1ccco1,0,0.08752927,28552 -138062,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.19686936,20287 -138063,O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1,0,0.16252196,23381 -138067,CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1,0,0.18213879,21660 -138068,Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1,0,0.1766068,22156 -138070,CCCn1c(NC(=O)C2COc3ccccc3O2)nc2ccccc21,0,0.36908954,8455 -138071,Cc1nc(Cc2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)cs1,0,0.20486678,19555 -138076,COC(=O)c1ccc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)o1,0,0.3454392,9562 -138077,O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O,0,0.39133433,7505 -138078,O=C(OCC(=O)c1c[nH]c2ccccc12)C1=COCCO1,0,0.2266182,17631 -138079,CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21,0,0.8501193,138 -138080,O=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1,0,0.25058043,15699 -138081,Cc1ccsc1C(=O)OC1CCOC1=O,0,0.1942939,20540 -138083,O=C(c1cc(=O)c2ccccc2o1)N1CCCc2ccccc21,0,0.50558394,3972 -138084,Cc1cc(=O)n2c(ccc3ccccc32)c1C#N,0,0.5476264,3054 -138086,O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1,0,0.12587246,26417 -138087,O=C(CSC1=NCCS1)N1CCCC1,0,0.14562315,24923 -138090,O=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccco1,0,0.22275978,17949 -138091,CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C,0,0.35562828,9110 -138096,O=C(COc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.10781377,27592 -138099,C=Cn1c(P(=S)(N2CCOCC2)N2CCOCC2)cc2c1CCCC2,0,0.3288953,10429 -138102,Nn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1,0,0.18764204,21155 -138104,c1cc(C2OCCN2CC2COC3(CCCC3)O2)ccn1,0,0.11591304,27090 -138106,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCN1CCCC1=O,0,0.12200635,26699 -138107,N#Cc1c2n(c(=S)n(-c3ccccn3)c1=O)CCCCC2,0,0.2636589,14718 -138111,CCN(C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12)C1CCS(=O)(=O)C1,0,0.32546714,10621 -138112,O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.13796592,25546 -138113,Cc1noc(C)c1CSc1nnnn1-c1ccc(Cl)cc1,0,0.2746281,13907 -138115,COc1ccc(C(CNC(=O)c2cccnc2SC)N2CCOCC2)cc1,0,0.1799226,21862 -138118,N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2,0,0.18435396,21464 -138122,Cc1cccc2nc(CSCc3ccco3)cn12,0,0.1625196,23382 -138123,Cc1cccc(N2CCN(C(=O)n3ccnc3)CC2)c1C,0,0.2682421,14368 -138126,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,0,0.23607251,16833 -138129,CCOc1ccc(NC(=O)COC(=O)Cn2cnnn2)cc1OCC,0,0.10914699,27515 -138133,Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccncc1,0,0.11538053,27127 -138134,Brc1ccccc1-c1nnc(CSc2nnc3sc4ccccc4n23)o1,0,0.3945863,7377 -138135,O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.38370058,7832 -138136,O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.2250606,17753 -138137,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.1820102,21670 -138138,CS(=O)(=O)N(C(=O)NC(=O)OCC1COc2ccccc2O1)C1CCCCC1,0,0.09725156,28145 -138141,Cc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1,0,0.13620435,25661 -138143,O=C(COC(=O)C1COc2ccccc2O1)NC1CCS(=O)(=O)C1,0,0.11311891,27275 -138146,c1ccc(Nc2nn[nH]n2)cc1,0,0.27278414,14050 -138148,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1,0,0.43391183,5977 -138154,Cc1ccc(-n2c(SCc3nnc4n3CCC4)nnc2-c2ccccc2)cc1,0,0.10801253,27586 -138157,CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1,0,0.14931324,24614 -138158,CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2C,0,0.5094455,3880 -138159,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3oc2=O)n1,0,0.6039693,2086 -138160,CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3,0,0.3808787,7942 -138162,O=C(Cc1cn2ccsc2n1)NCc1ccccc1,0,0.2087251,19225 -138170,O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccncc2)CC1)c1ccncc1,0,0.07869598,28871 -138175,O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.5526054,2970 -138176,Cn1ccnc1P(=S)(c1nccn1C)N1CCOCC1,0,0.11059044,27440 -138178,Cn1c(C2=C(O)CN(c3ccc4c(c3)OCCO4)C2=N)nc2ccccc21,0,0.49325314,4288 -138179,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2cccnc2)cs1,0,0.38189495,7903 -138181,C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1,0,0.142721,25159 -138183,Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CC1,0,0.14623775,24870 -138184,CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1cccs1,0,0.37444845,8219 -138200,CN(Cc1cccs1)CC(O)COCc1ccco1,0,0.28948116,12817 -138202,CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1,0,0.21049993,19073 -138203,c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1,0,0.3686176,8474 -138208,CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C,0,0.26904172,14313 -138209,O=C(Cc1cn2ccsc2n1)Nc1ccccc1Oc1ccccc1,0,0.37093478,8365 -138213,c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,0,0.2813107,13434 -138215,COCCNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1,0,0.22414798,17831 -138216,CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1,0,0.2950409,12436 -138217,CC(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)on1,0,0.18625607,21293 -138218,Cc1occc1-c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C,0,0.32773936,10508 -138220,O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2,0,0.13342631,25893 -138221,CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,0,0.44844827,5549 -138224,NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12,0,0.5651758,2751 -138226,O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.18747978,21169 -138227,O=C1COc2ccc(C(=O)COC(=O)Cn3cnc4ccccc43)cc2N1,0,0.27149278,14123 -138228,Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12,0,0.26368457,14717 -138234,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCCc2ccccc21,0,0.180371,21823 -138235,CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2,0,0.09846092,28081 -138239,O=S(=O)(NC1=NCCCCC1)c1cccs1,0,0.18550943,21359 -138246,O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CCN(c2ccccn2)CC1,0,0.38250855,7879 -138253,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C,0,0.1770433,22117 -138260,Cc1csc(=NC(=O)c2ccccc2)n1Cc1ccco1,0,0.39079264,7526 -138262,C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1C1CCCCC1,0,0.09653532,28179 -138267,Cn1nc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2c1=O,0,0.19494909,20478 -138276,C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O,0,0.2988328,12219 -138279,O=C(CSc1nnc(NCc2ccccc2)s1)c1ccco1,0,0.2014258,19883 -138280,O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1,0,0.33551088,10075 -138281,Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.33689937,9996 -138283,O=C(NCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.12452641,26520 -138285,Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1,0,0.088547796,28528 -138290,Cc1csc(SCc2c(C(=O)O)oc3ccccc23)n1,0,0.17365883,22409 -138294,COC(=O)C1CCN(C(=O)COC(=O)Cn2cnnn2)CC1,0,0.17923015,21933 -138295,CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12,0,0.72174597,756 -138296,CC12/C(=N/O)C3C4CC5C3/C(=N/O)C1C5C42,0,0.1808644,21776 -138301,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.16838987,22870 -138302,Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12,0,0.53771347,3260 -138303,Nc1c(Sc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.4097435,6780 -138305,N#CCc1nc(CSc2nc3ccccc3o2)cs1,0,0.35406345,9203 -138311,CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,1,0.49089223,4363 -138315,N#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1,0,0.4688917,4967 -138316,O=C(NC1=NCCS1)C1Cc2ccccc2CN1C(=O)c1ccccc1,0,0.27581164,13822 -138317,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12,0,0.34246475,9704 -138320,CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12,0,0.09870016,28070 -138322,Cc1ccc(C2(C)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1,0,0.3679531,8508 -138325,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCc2ccccc21,0,0.32330754,10766 -138328,CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12,0,0.18114762,21745 -138335,CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21,0,0.6897974,1035 -138336,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1,0,0.17862214,21994 -138339,O=c1c2ccccc2nnn1CSc1nnc(-c2ccco2)o1,0,0.21416521,18720 -138340,O=C(CN1CCCc2ccccc21)NCc1ccc2c(c1)OCO2,0,0.24576108,16068 -138342,Cc1nn(-c2ccccc2)c2c1P(=O)(O)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2,0,0.39551476,7339 -138346,O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1,0,0.17786328,22049 -138350,COc1ccc(CC(=O)OCc2nnc(C3COc4ccccc4O3)o2)cc1OC,0,0.1986978,20130 -138352,c1cc(-c2nnc3n2CCCCC3)ccn1,0,0.12560458,26438 -138353,COc1cc(C(=O)COC(=O)Cc2cnc3sccn23)cc(OC)c1OC,0,0.36857197,8476 -138356,O=S(=O)(NCC(O)COCc1ccco1)c1cccs1,0,0.2845113,13199 -138359,Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12,0,0.6186895,1874 -138362,O=C(O)C1OC(C(=O)O)C2C1C(F)(F)C2(F)F,0,0.28497732,13161 -138368,CC12CCC(=O)N1C(C(=O)Nc1cccc3ccccc13)CS2,0,0.19596925,20376 -138374,CC(C)(C)P(=O)(c1ccncc1)N1CCCC1,0,0.2602063,14997 -138376,O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccc(F)cc2)CC1,0,0.15117505,24441 -138377,O=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)n2ccsc2n1,0,0.24057467,16456 -138378,O=C(NC1CCCCCC1)C1CC(=O)N(Cc2ccccc2)C1,0,0.19561222,20409 -138381,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)o1,0,0.100587174,27975 -138385,COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3s2)cc1,0,0.6942536,989 -138389,Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N,0,0.29052666,12736 -138392,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1,0,0.12316233,26625 -138394,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCC1,0,0.20737374,19325 -138395,O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1,0,0.24689177,15985 -138396,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2scc(C3CC3)c2c1=O,0,0.4204623,6391 -138399,C=C(C)c1cccc(C(C)(C)NC(=O)Nn2cnnc2)c1,0,0.22839952,17487 -138400,Cc1ccc2c(CC(=O)Nc3sccc3C(N)=O)coc2c1,0,0.20969318,19148 -138402,O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12,0,0.44172907,5751 -138406,CCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1,0,0.46106833,5194 -138410,Cn1cnnc1SCC(=O)Nc1ccccc1Sc1ccccc1,0,0.16585724,23088 -138414,CC1CCCC(NC(=O)COC(=O)Cc2cn3ccsc3n2)C1C,0,0.07323448,29025 -138422,O=C(OCC(=O)N1CCCC1)c1ccco1,0,0.1171764,27004 -138423,O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1,0,0.1398633,25401 -138425,CCc1nnc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)s1,0,0.1823495,21638 -138430,O=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2cnnn2)cc1,0,0.285013,13159 -138432,O=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2,0,0.09664737,28173 -138434,Cc1cc(C)n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc2n1,0,0.1520219,24371 -138435,O=C(COc1ccc(-n2cnnn2)cc1)NC(=O)NCc1ccccc1,0,0.14267716,25163 -138439,Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N,0,0.53328514,3335 -138442,N#CC1=C(O)C(c2ccccc2)n2c1nc(=O)c1ccccc12,0,0.3332262,10195 -138443,O=c1c2c3n(c(=O)nc2[nH]n1-c1ccccc1)CCCCC3,0,0.29539427,12416 -138445,Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)no1,0,0.057143092,29357 -138446,Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,0,0.65058327,1435 -138448,c1ccc(Cn2nnc3cnccc32)cc1,0,0.23520912,16909 -138449,COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C,0,0.42323375,6293 -138450,Cc1csc(SCC(=O)NCc2cccs2)n1,0,0.15101352,24453 -138451,Cn1nnnc1SCC(=O)Nc1ccccc1Cc1ccccc1,0,0.23567075,16865 -138453,CC(C)CN(C(=O)COC(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1,0,0.095129706,28240 -138454,Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1,0,0.603747,2090 -138456,O=C1CN(C(=O)COC(=O)C2=COCCO2)c2ccccc2N1,0,0.15632457,23963 -138457,O=C(CSc1ccc2c(c1)OCCO2)NCc1ccco1,0,0.2125985,18868 -138461,CCc1n[nH]c(=O)n1Cn1c(CC)n[nH]c1=O,0,0.19339757,20628 -138462,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CCCCC3)n2N)c1C,0,0.20536685,19507 -138463,Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1,0,0.23598967,16842 -138464,Cc1noc(C)c1COC(=O)c1cc(C)n(-c2ccccc2)c1C,0,0.46771395,4998 -138470,Cn1c(=O)c2c(nc3sccn32)n(C)c1=O,0,0.16271034,23364 -138471,Cc1noc(C)c1C(=O)OCC(=O)NCCC1=CCCCC1,0,0.102256306,27901 -138476,Cc1cc(N/C=C2\CCCCC2=O)no1,0,0.3111019,11475 -138478,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O,0,0.34779403,9464 -138479,O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1,0,0.37260208,8293 -138481,CC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,0,0.1334169,25896 -138485,O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1,0,0.3676413,8520 -138491,c1ccc(CSCc2cn3ccsc3n2)cc1,0,0.16325241,23311 -138494,O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)cc2o1,0,0.2733698,14007 -138498,O=C(Nc1nn[nH]n1)c1cccc(Oc2ccccc2)c1,0,0.30606723,11770 -138500,CC(C)Cn1c(SCc2nnc(-c3cccs3)o2)nc(O)cc1=O,0,0.22900455,17431 -138501,O=C(C1CCCN1C(=O)c1cccs1)N1CCc2ccccc21,0,0.18386354,21517 -138502,O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12,0,0.17028597,22705 -138504,c1cc(CNC2=NCCCCC2)ccn1,0,0.1873093,21193 -138505,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OC3CCCC3=O)cc12,0,0.35590252,9098 -138515,O=C(Cc1nc2ccccc2[nH]1)NCc1ccco1,0,0.36902335,8457 -138517,Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1,0,0.14339976,25101 -138519,O=C(CSc1nncs1)NC(=O)NCc1ccccc1,0,0.19236678,20730 -138522,COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O,0,0.2379909,16678 -138532,O=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1,0,0.17002125,22734 -138535,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2n1,0,0.18130152,21730 -138536,O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sccn12,0,0.17181005,22569 -138538,CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21,1,0.60481036,2079 -138539,O=C(OCn1nnc2ccccc2c1=O)C1=COCCO1,0,0.1725224,22501 -138540,Cc1nnc(NCc2ccco2)c2ccccc12,0,0.4363209,5899 -138541,O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1,0,0.145394,24942 -138542,O=S(=O)(NC1=NCCC1)c1cccs1,0,0.16538186,23136 -138543,O=P1(c2ccccc2)C=Cn2c1cc1c2CCCC1,0,0.4123282,6699 -138547,c1ccc(Oc2cccc(NC3=NCCC3)c2)cc1,0,0.32835552,10464 -138548,Cc1csc(C(C#N)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.21200967,18932 -138549,O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23,0,0.57500154,2571 -138556,Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12,0,0.21005881,19122 -138557,c1ccc2c(-c3nnc4n3CCCCC4)c[nH]c2c1,0,0.23187175,17188 -138558,O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2,0,0.09092052,28430 -138563,CN(C)C(CNC(=O)CCCc1c[nH]c2ccccc12)c1ccco1,0,0.34230477,9713 -138564,c1ccc(-c2ccc(-n3ccnc3)cc2)cc1,0,0.34935758,9390 -138565,O=C(Cc1c[nH]c2ccccc12)N1CCc2ccccc21,0,0.29700282,12315 -138566,Cc1cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)no1,0,0.063850604,29225 -138567,C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3cccs3)c2c1=O,0,0.54546785,3097 -138577,O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Br)o1,0,0.12026871,26801 -138578,Cc1csc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1,0,0.25115314,15659 -138579,O=C(NCc1cccnc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20856115,19242 -138580,Nc1nc(CN2CCOCC2)cs1,0,0.15428506,24161 -138588,O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1,0,0.41993618,6407 -138589,Cc1ccc2nc(NCCCN3CCOCC3)c(C=NCCCN3CCOCC3)c(=O)n2c1,0,0.13090415,26076 -138590,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,0,0.20923863,19187 -138591,O=C(NCc1cccs1)c1cc2c(s1)CCCC2,0,0.36952746,8428 -138595,N#CCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1,0,0.2097131,19145 -138596,Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)n1C,0,0.23377645,17022 -138597,CCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1,0,0.25286403,15523 -138601,O=C(OCc1ccccc1)C1CCCN1C(=O)c1cccs1,0,0.16897452,22815 -138606,O=C(COC(=O)CNC(=O)c1ccco1)NCCN1C(=O)CSC1=O,0,0.06837281,29132 -138612,CCN1CCc2nc(NC(=O)Cc3ccc4c(c3)OCCO4)sc2C1,0,0.44484648,5662 -138613,Cc1nnc(SCc2nnc(-c3ccccc3)o2)n(N)c1=O,0,0.14688332,24819 -138617,Nc1nc(-c2ccco2)cs1,0,0.28928185,12834 -138619,O=C(CN1CCN(c2ccccn2)CC1)NCCc1ccccc1,0,0.19400617,20566 -138620,Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1,0,0.21735346,18434 -138624,COc1ncnc(OC)c1NC(=O)c1ccc(F)cc1,0,0.23955142,16530 -138630,O=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1,0,0.17922297,21934 -138631,CC12CS(=O)(=O)CC1SC(=S)N2c1ccccn1,0,0.26361454,14721 -138632,O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21,1,0.20284045,19740 -138634,COCCn1c(SCc2csc(-c3ccccc3)n2)nc2ccccc21,0,0.32853222,10452 -138635,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccco1,0,0.19711083,20260 -138637,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C,0,0.13077344,26082 -138641,CCN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1nc2ccccc2c(=O)[nH]1,0,0.32946846,10398 -138645,CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1,0,0.23083727,17262 -138646,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C1,0,0.12637359,26379 -138647,FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2,0,0.33471707,10114 -138649,CS(=O)(=O)N(C(=O)NC(=O)NC1CCS(=O)(=O)C1)C1CCCCC1,0,0.23099174,17254 -138650,Cc1cc(NC(=O)c2ccc3nc(C)sc3c2)no1,0,0.0926716,28351 -138652,CC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1,0,0.23004612,17341 -138653,O=C(CSC1=NCCS1)N1CCCCCC1,0,0.14562315,24924 -138654,CCOC(=O)C1CCN(C(=O)CSc2n[nH]c(=O)[nH]c2=O)CC1,0,0.061761644,29276 -138659,Cc1cc(C)n2nc(SCc3ncc(-c4ccccc4)o3)nc2n1,0,0.3646176,8666 -138661,CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,0,0.6122457,1963 -138665,O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)NC(=O)NC1CCCCC1,0,0.18393546,21509 -138668,CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,0,0.20069773,19943 -138680,O=C(c1c(Cl)nc2sccn12)N1CCN(c2cccc(Cl)c2)CC1,1,0.37563986,8170 -138684,COc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21,0,0.35506654,9134 -138685,CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O,0,0.5478938,3048 -138687,Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1,0,0.59422666,2228 -138695,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2[nH]1,0,0.45360598,5407 -138696,Cc1cc(C)nc(Sc2c(C)n[nH]c2C)n1,0,0.5086722,3897 -138697,Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)n1,0,0.24593927,16051 -138698,O=C(c1cc2ccccc2o1)n1nnc2ccccc21,0,0.41820285,6471 -138699,CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C,0,0.4645295,5078 -138700,CCc1ccc2nc(NC(=O)c3ccc4c(=O)[nH]c(CN5CCOCC5)nc4c3)sc2c1,0,0.66018564,1331 -138703,O=c1c(-c2ccc(F)cc2)coc2c3c(ccc12)OCCO3,0,0.4901135,4393 -138707,Cc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1,0,0.16370188,23271 -138708,O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccncc1,0,0.13962835,25424 -138711,CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O,0,0.48134008,4623 -138716,Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1,0,0.38490528,7781 -138719,O=S(=O)(NC1=NCCCCCC1)c1cccs1,0,0.18550943,21360 -138724,CC(CN1CCOCC1)(NS(=O)(=O)c1ccccc1)c1ccccc1,0,0.24343872,16238 -138726,CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.22876444,17449 -138728,O=c1c2c3c(sc2nc2sc(C4CC4)nn12)CCCC3,0,0.5471481,3064 -138731,CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(=O)[nH]c2)C1,0,0.09218623,28373 -138733,CC1(NC(=O)CCCSc2ccccc2)CCS(=O)(=O)C1,0,0.17103173,22649 -138734,c1ccc2c(c1)nc(-c1ccncc1)n1nnnc21,0,0.4502328,5500 -138735,N#Cc1ccsc1NC(=O)COc1ccc(-c2nnco2)cc1,0,0.28131407,13433 -138738,O=C(COc1cccc(-n2cnnn2)c1)NCCC1=CCCCC1,0,0.111336544,27394 -138752,O=C(CCCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21,0,0.10354183,27825 -138753,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1,0,0.33144516,10298 -138756,O=C(Cc1cccs1)OCC(=O)c1ccco1,0,0.18809861,21114 -138763,Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1,0,0.12613307,26394 -138765,CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cc(=O)[nH]c3ccccc23)cc1,0,0.38588786,7739 -138766,OC1CC(c2ccco2)NC2(CCCCC2)C1,0,0.2549402,15384 -138768,O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)c1ccco1,0,0.5781815,2508 -138771,CC12CCC(=O)N1C(C(=O)OCC(=O)Nc1sccc1C#N)CS2,0,0.10332673,27839 -138773,CCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)C1CCS(=O)(=O)C1,0,0.19905102,20098 -138780,Cc1ccc2c(CC(=O)OCc3csc(C)n3)coc2c1,0,0.3488654,9411 -138781,Cn1ccnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,0,0.10986634,27481 -138782,Nn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccccc1F,0,0.17711802,22107 -138783,CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1,0,0.26712188,14472 -138787,O=C(Cc1ccsc1)NCC(c1ccco1)N1CCCCC1,0,0.1984707,20152 -138788,O=C(COC(=O)c1ccc[nH]c1=O)NCC1CCCO1,0,0.12716867,26323 -138789,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccoc2C)n1N,0,0.13437942,25812 -138792,O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1,0,0.0902196,28460 -138793,COc1ccc(C(CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCCC2)cc1,0,0.2561866,15311 -138798,Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],0,0.14768648,24748 -138799,Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1,0,0.28648955,13059 -138802,COc1ccccc1N1CC(C(=O)OC(C)C(=O)N2CCCc3ccccc32)CC1=O,0,0.3128984,11371 -138803,CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1,0,0.6250527,1763 -138806,CCOC(=O)C1=C(C)N=C(/N=C/N(C)C)SC1c1ccccc1,0,0.39991456,7166 -138810,Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccco2)c1,0,0.14794615,24722 -138811,CC(=O)N1CCc2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.25076622,15689 -138812,O=S1(=O)c2cccc3cccc(c23)N1Cc1nnc(-c2ccccc2Br)o1,0,0.58925736,2319 -138817,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC(=O)N1,0,0.17091998,22657 -138819,O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1,0,0.19521785,20448 -138821,O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12,0,0.29676017,12331 -138824,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCCC1=CCCCC1,0,0.0976233,28129 -138826,O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCC1=CCCCC1,0,0.13368091,25865 -138827,Cc1c(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c(=O)n(-c2ccccc2)n1C,0,0.2194574,18255 -138829,O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1,0,0.49832574,4142 -138831,COc1ccc(C)cc1-n1nnnc1SCC1CCCCO1,0,0.24918261,15808 -138839,O=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1,0,0.20006101,20008 -138840,O=C(NCN1CCCCC1)c1cnccn1,0,0.21012937,19111 -138841,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1,0,0.12239685,26666 -138844,CCCn1nc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O,0,0.25739717,15217 -138845,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)C2COc3ccccc3O2)cc1,0,0.28204802,13386 -138846,Cc1cc(Nc2ncc(Cl)cc2Cl)n[nH]1,0,0.45105252,5483 -138847,CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n[nH]c1=O,0,0.1428821,25151 -138849,CCOC(=O)C1CCN(C(=O)COC(=O)CCOc2ccc(C)cc2)CC1,0,0.19164677,20806 -138853,O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.32025456,10944 -138856,Cc1sc2ncnc(OCC(=O)NCC3CCCO3)c2c1C,0,0.24769066,15917 -138857,COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1,0,0.20816512,19275 -138858,CC1CCc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)csc2C1,0,0.14424674,25038 -138866,CN(c1cc(=O)n2ccccc2n1)C1CCCCC1,0,0.26317194,14757 -138868,CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C,0,0.23506035,16920 -138870,O=c1c2ccccc2nnn1CSc1ncnc2ccccc12,0,0.2523116,15566 -138871,CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1,0,0.09640088,28188 -138872,Cc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C,0,0.05653314,29366 -138876,COc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1F,0,0.32069564,10909 -138880,Cc1ccc(CNC2=NCCCCC2)n1C,0,0.22889905,17439 -138885,O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2,0,0.20460726,19585 -138889,CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1,0,0.3549063,9145 -138890,CN1CCC(N(C)C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1,0,0.36210218,8821 -138891,Cc1nc(=O)c(-c2ccccc2)c(C)n1Cc1ccccc1,0,0.4233244,6288 -138892,O=C(OCC(=O)N1CCOCC1)c1ccccc1SCC(=O)N1CCCC1,0,0.041696824,29501 -138900,C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc12,0,0.2924892,12589 -138903,CCOc1ncccc1C(=O)NCC1(N2CCOCC2)CCCCC1,0,0.24908628,15815 -138906,COc1ccccc1NCCC(=O)OCC(=O)NCc1ccco1,0,0.19618043,20352 -138908,c1cn2cc(CSC3CCCCC3)nc2s1,0,0.22662733,17630 -138909,O=C(Cc1cn2ccsc2n1)Nc1cccc2cnccc12,0,0.21725257,18444 -138913,O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1,0,0.21635938,18516 -138914,CCOC(=O)c1c(P(=O)(N2CCOCC2)N2CCOCC2)noc1N,0,0.18924509,21004 -138915,CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,0,0.19535024,20437 -138918,O=c1cc(COn2nnc3ccc(C(F)(F)F)cc32)nc2sccn12,0,0.40921715,6811 -138922,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC,0,0.34655592,9520 -138924,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(=O)c2ccccc2o1,0,0.15161803,24404 -138927,O=C(OCn1nnc2ccccc2c1=O)C1COc2ccccc2O1,0,0.22482921,17773 -138928,c1ccc(-n2nnnc2-n2nnc3ccccc32)cc1,0,0.3394862,9864 -138929,O=C(OC1CCCCC1=O)c1cc(=O)c2ccccc2o1,0,0.25043672,15708 -138931,COCCNC(=O)c1snc2ccc(Cl)cc12,0,0.27762073,13691 -138933,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3)nnc12,0,0.09360626,28310 -138935,O=C(CN1CCN(Cc2ccccc2)CC1)NC(=O)NC1CCCCC1,0,0.24509798,16113 -138936,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cccnc1,0,0.3178249,11094 -138939,c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2,0,0.4161536,6553 -138940,O=c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH]1,0,0.13260147,25955 -138944,Cc1ccc(Nc2oc(C)nc2C#N)cc1,0,0.37699094,8102 -138945,C=CCn1c(SCc2cc(C(=O)OC)c(C)o2)nnc1-c1ccncc1,0,0.26297176,14771 -138949,COc1ccccc1C(=O)NCCC(=O)N1CC(=O)Nc2ccccc21,0,0.15207843,24362 -138950,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C,0,0.42504093,6229 -138952,O=P(C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)(N1CCOCC1)N1CCOCC1,0,0.55681413,2899 -138957,COc1ccccc1-n1cnnc1SCC(=O)c1ccc[nH]1,0,0.14761001,24756 -138959,CCOC(=O)Cc1csc(SCn2nnc3ccccc3c2=O)n1,0,0.14811043,24711 -138960,C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C,0,0.19693919,20279 -138962,COc1cc(/C=C/C2=NC(=O)C(C)(C)O2)ccc1O,0,0.72075146,765 -138963,COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1,0,0.3027526,11978 -138964,CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c(C)c2c1,0,0.29830512,12252 -138965,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC,0,0.17162612,22590 -138969,CCOc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1OC,0,0.23064342,17280 -138981,O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccccc1,0,0.37834412,8053 -138983,O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1,0,0.23167592,17197 -138984,Cc1noc(C)c1CN1C(=O)NC2(CCc3ccccc3C2)C1=O,0,0.3306202,10331 -138986,CCC1(CC)NC(=O)N(CC(=O)OCn2nnc3ccccc3c2=O)C1=O,0,0.20837365,19258 -138988,Nn1cc(-c2ccccc2)nc1SCC(=O)NCCN1C(=O)CSC1=O,0,0.14608474,24887 -138990,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,0,0.2608925,14954 -138995,Cc1nc2ccccn2c1P(=Nc1ccccc1)(N(C)C)N(C)C,0,0.40938908,6804 -138997,C=CCn1sc(N)c(C(=O)OCC)c1=S,0,0.30097064,12091 -139001,Cc1cn2nc(N)c3ccccc3c2n1,0,0.43706402,5878 -139006,Cc1ccccc1Nc1nc(N)nc(CSCc2c(C)noc2C)n1,0,0.24456845,16148 -139010,Cn1cccc1C(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12,0,0.30689877,11724 -139011,Cc1cc(C)n2cc(CSC3=NCCS3)nc2n1,0,0.19163978,20807 -139012,CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1,0,0.14186254,25221 -139014,O=C(CSC1CCCCC1)N1CCN(c2ccccc2)CC1,0,0.19186738,20777 -139018,Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,0,0.27177292,14115 -139021,Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.23110162,17241 -139025,O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1,0,0.15263323,24310 -139027,CC(C)C1O/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)NC1=O,0,0.38533267,7761 -139028,O=C(CCOc1ccccc1)OCC(=O)c1cc2ccccc2o1,0,0.2836727,13267 -139031,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)Cc1cccs1,0,0.22238347,17986 -139034,CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1,0,0.22154148,18078 -139035,CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1,0,0.14467824,25001 -139037,CN(CCc1ccccn1)c1ncnc2[nH]ncc12,0,0.23783301,16691 -139039,O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1,0,0.4564434,5319 -139041,O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1cccs1,0,0.20459811,19586 -139045,O=C(COC(=O)CSCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1,0,0.08114701,28781 -139047,c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1,0,0.3007501,12102 -139051,O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1,0,0.09297047,28337 -139053,Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1,0,0.5370049,3275 -139056,CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1,0,0.26776612,14415 -139061,O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCC1,0,0.18171838,21691 -139067,CC(C)(C)c1nnc2sc(SCC(=O)c3cccs3)nn2c1=O,0,0.14979601,24569 -139068,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccccc1,0,0.22159515,18074 -139070,O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1,0,0.27382982,13966 -139071,C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,0,0.22123294,18104 -139076,COc1ccc(O)c(C(=O)c2cnn(C(=O)c3cc(C)oc3C)c2)c1,0,0.439283,5821 -139077,Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1,0,0.47475934,4808 -139081,Cn1nnnc1SCc1nc2ccccc2s1,0,0.23190278,17184 -139082,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.16929106,22791 -139083,CP(=O)(NC(=O)Nc1ccccc1)Oc1ccccc1,0,0.23340707,17056 -139085,O=C(CN1CCN(c2ccccn2)CC1)NC1CCCC1,0,0.21190947,18939 -139086,CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1,0,0.4548354,5374 -139087,Cc1cc(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)no1,0,0.057233777,29355 -139089,O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.1704536,22691 -139090,N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N,1,0.7895535,339 -139093,CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2CCCCC2C)c1C,0,0.19637021,20328 -139096,O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1,0,0.09614141,28199 -139097,FC(F)(F)c1cnc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1,0,0.28380954,13253 -139100,Cc1cccc(Nc2nnc(SCc3cn4ccsc4n3)s2)c1,0,0.20558159,19486 -139102,Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2c(C)noc2C)c1,0,0.5054176,3974 -139105,NC(=O)NC(Cc1ccccc1)C(=O)NCC1(N2CCCCC2)CCCCC1,0,0.13558812,25707 -139115,O=C(Nc1ccccc1)C1=C(N2CCOCC2)/C(=C/c2cccnc2)CC1,0,0.4451381,5650 -139116,O=C(NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccncc1,0,0.18140982,21724 -139117,O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,0,0.17942485,21914 -139118,O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)N1,0,0.14796697,24719 -139120,COc1cc(-c2nnc(CSc3nnc4nc(C)cc(C)n34)o2)cc(OC)c1OC,0,0.26762736,14430 -139122,CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1,0,0.23722604,16728 -139125,O=C(c1ccc2c(c1)OCCO2)N(c1ccccn1)C1CCCCC1,0,0.23031393,17310 -139126,CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C,0,0.5080057,3910 -139127,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1,0,0.2589849,15091 -139132,O=C(COC(=O)c1ccccn1)NCCCc1ccccc1,0,0.11127624,27395 -139134,Cc1noc(C)c1COC(=O)Cn1c(C)nc2ccccc21,0,0.3019268,12034 -139139,O=C(COc1ccc2c(c1)OCO2)NC12CC3CC(CC(C3)C1)C2,0,0.18650451,21265 -139145,CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21,0,0.28915828,12850 -139148,c1ccc(N2CCN(c3cnccn3)CC2)nc1,0,0.1986518,20136 -139151,Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c(C)o1,0,0.19304553,20669 -139153,Cn1cnnc1SCC(=O)c1ccco1,0,0.09499143,28251 -139154,Cc1[nH]c2ccccc2c1C1=CN2CCS(=O)(=O)N=C2S1,0,0.3952031,7351 -139157,O=C(CCC(=O)c1cccs1)OCc1nnc(-c2ccccc2)o1,0,0.055563375,29377 -139160,c1ccn2c(Cc3nnc4ccccn34)nnc2c1,0,0.23850939,16630 -139162,CN1CCN(C(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.21579763,18576 -139165,O=C(CSc1ncn[nH]1)NCCCc1ccccc1,0,0.103809826,27811 -139166,Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0,0.42638466,6179 -139168,CC1c2cccn2CCN1CC(O)COCC1=CCC2CC1C2(C)C,0,0.20351598,19666 -139169,CC1(C)C2CC=C(/C=N/n3cnnc3)C1C2,0,0.22999683,17347 -139174,Cc1occc1-c1n[nH]c(-c2nc3ccccc3[nH]2)c1-c1ccccc1,0,0.69054747,1024 -139176,O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,0,0.4246988,6242 -139177,O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCCc2ccccc21,0,0.22707985,17594 -139180,NC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC2,0,0.2149878,18645 -139189,CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1,0,0.1989247,20108 -139190,Cc1ccc2c(c1)C1CN(C)CCC1N2CC(=O)N(C)c1ccccc1,0,0.36330655,8759 -139191,COCCCn1cnc2oc3nc4ccccc4nc3c2c1=O,0,0.34895828,9406 -139193,CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1,0,0.5468925,3072 -139198,O=P(Nc1nccs1)(c1ccccc1)c1ccccc1,0,0.38429233,7810 -139199,Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)s1,0,0.16217397,23408 -139208,O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2,1,0.19047184,20909 -139209,COc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC,0,0.12352098,26602 -139210,Cc1noc(C)c1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O,0,0.42656097,6172 -139214,Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O,0,0.15239143,24335 -139215,O=C1NC2=C(C(=O)CCC2)C(c2ccc3ncccc3c2)N1,0,0.46332902,5112 -139217,Cc1cc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)c(C)n1CC1CCCO1,0,0.39001697,7556 -139219,Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)o3)nc2n1,0,0.2238983,17849 -139223,O=C(COC(=O)c1ccccc1Oc1ccccc1)NC1CCS(=O)(=O)C1,0,0.09913031,28050 -139225,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2=O)s1,0,0.1522378,24342 -139231,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2n1,0,0.2815002,13422 -139233,Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1,0,0.27414596,13939 -139234,Cc1cc(C)c(C(=O)COC(=O)Cn2cnnn2)cc1C,0,0.2363095,16814 -139237,O=C(CN1CCOCC1)Nc1scc(-c2ccccc2)c1C(=O)N1CCOCC1,0,0.08605169,28607 -139240,O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccs1,0,0.5353064,3307 -139241,COc1ccc(-n2cnnc2SCc2ncc(-c3ccccc3)o2)cc1,0,0.13082565,26081 -139248,Cc1cc(C)c(NC(=O)C2CSCCS2)c(C)c1,0,0.15588136,24009 -139249,COCC(C)n1c(C)cc(C(=O)COC(=O)c2oc3ccccc3c2C)c1C,0,0.4812824,4627 -139250,O=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1,0,0.19424881,20546 -139251,COc1ccccc1OCCNC1=NCCC1,0,0.2609457,14951 -139252,CC1CCCCN1C(=O)COc1ccc(NC(=O)c2ccco2)cc1,0,0.11433169,27209 -139259,c1ccc(-c2nnc(SCc3cn4ccsc4n3)o2)cc1,0,0.14041655,25346 -139260,c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1,0,0.48557404,4505 -139264,Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O,0,0.6125037,1959 -139266,COC(=O)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)o1,0,0.15981531,23642 -139271,Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1,0,0.34689692,9500 -139274,CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21,0,0.31973216,10968 -139282,CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O,0,0.2078942,19291 -139286,Cc1noc(C)c1COC(=O)C1COc2ccccc2O1,0,0.20487823,19552 -139289,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1,0,0.49168682,4340 -139290,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1cccnc1,0,0.27397937,13956 -139296,O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2,0,0.13876408,25486 -139303,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cnccn1,0,0.14135484,25256 -139304,Cc1ccc(C)n1-c1ncn[nH]1,0,0.25910485,15080 -139305,Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3c(C)noc3C)c2C)cc1,0,0.2924988,12588 -139306,O=c1ccc(=O)n2n1CC(O)C2,0,0.22420458,17826 -139309,N#CC(C(=O)CCN1C(=O)C2CC=CCC2C1=O)c1nc2ccccc2[nH]1,0,0.098365635,28087 -139310,COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1,0,0.25616443,15313 -139313,N#C/C=C1/NC(=O)c2ccccc2S1,0,0.43598765,5914 -139323,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NCc1ccco1,0,0.2342906,16989 -139325,COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1,0,0.28974655,12789 -139335,Cc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1,0,0.10448413,27781 -139336,Cn1c(N2CCOCC2)nc(-c2ccccc2)c1-c1ccccc1,0,0.44579014,5631 -139337,CC(C)c1nc(-c2c(N)n(C)c(=O)n(C)c2=O)sc1C(=O)C(C)(C)C,0,0.16875495,22835 -139338,O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1,0,0.15329865,24261 -139340,Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1,0,0.4449205,5659 -139346,O=C1CN(C(=O)COC(=O)C2CC(=O)N(Cc3ccco3)C2)c2ccccc2N1,0,0.22195245,18032 -139347,O=C(OCc1nc2ccccc2s1)c1cnccn1,0,0.26394135,14698 -139353,O=C(CSCC(=O)N1CCCCC1)OCC(=O)c1c[nH]c2ccccc12,0,0.0987665,28065 -139356,CC(=O)Nc1ccccc1OCc1nnc(-c2cccs2)o1,0,0.23473807,16953 -139357,COC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1c1ccc(F)cc1,0,0.43543097,5927 -139359,C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,0,0.1244854,26525 -139360,CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1,0,0.44329587,5701 -139362,O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1,0,0.39956126,7179 -139366,OC(COCc1ccco1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.18964238,20974 -139367,CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1,0,0.12238545,26667 -139368,CCN1CCN(P2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CC1,0,0.5619178,2809 -139369,Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1,0,0.20330113,19688 -139371,N#Cc1ccc(COC(=O)CSc2nnc(C3CCCCC3)n2N)cc1,0,0.13868324,25496 -139374,Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1,0,0.58984846,2305 -139376,COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1,0,0.3718135,8325 -139379,Nn1c(Cc2cccc3ccccc23)nnc1SC1CCOC1=O,0,0.23317255,17069 -139382,O=C(CCCn1c(=O)oc2ccccc21)Nc1cccnc1,0,0.16454385,23204 -139384,O=C(CCC(=O)c1cccs1)NCCCN1CCCC1=O,0,0.03506715,29531 -139387,N#Cc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1,0,0.34319958,9663 -139390,O=C(CN1CCN(Cc2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.2086571,19231 -139392,Cc1noc(C)c1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12,0,0.33107692,10316 -139393,N#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1,0,0.32703918,10540 -139396,O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21,0,0.13980512,25408 -139397,Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1,0,0.14940564,24601 -139400,c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1,0,0.515356,3743 -139401,C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O,0,0.32777688,10505 -139402,COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1OC,0,0.060518727,29302 -139403,CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1,0,0.21659866,18492 -139407,CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1,0,0.16843697,22862 -139408,O=C(CCCC(=O)OCC1CCCO1)OCC1CCCO1,0,0.1445758,25012 -139410,C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1,0,0.16081026,23551 -139411,O=C(c1c(Cl)nc2sccn12)N1CCCc2ccccc21,0,0.3483503,9436 -139413,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc[nH]c1=O,0,0.12777129,26277 -139418,Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2C)no1,0,0.087227754,28566 -139427,O=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1,0,0.25772014,15191 -139429,COc1ccc(CC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1,0,0.18013464,21845 -139432,O=c1[nH]c2ccccc2nc1-c1cccs1,0,0.4583803,5273 -139436,Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1,0,0.2536181,15484 -139437,Cc1cccc(-n2nnnc2SCC(=O)NCCN2C(=O)CSC2=O)c1,0,0.13884419,25479 -139438,COC(=O)C1(S(=O)(=O)C2(C(=O)OC)CCCC2)CCCC1,0,0.25550655,15351 -139439,CC1(C)Cc2nc(N)c(=O)sc2C1,0,0.17792496,22046 -139442,CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cn1,0,0.18289311,21597 -139445,COCCNC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2,0,0.18265529,21614 -139448,CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.14807348,24714 -139463,O=C(OCC(=O)N1CCCC1)c1ccccc1OCc1ccccc1,0,0.118721575,26910 -139465,CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.32994238,10358 -139473,O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,0,0.21802212,18381 -139477,Cn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1,0,0.13527162,25737 -139480,CC1(C)CC2CC(C)(CN2CC(=O)C(C#N)c2ccccc2)C1,0,0.25816062,15155 -139481,CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C,0,0.24682231,15989 -139482,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)n2)n1,0,0.40339768,7031 -139483,CCCc1cc(=O)[nH]c(SCC(=O)CSc2nc(CCC)cc(=O)[nH]2)n1,0,0.10187609,27912 -139487,Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)N1CCc2ccccc2C1,0,0.26869977,14336 -139494,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.1111105,27410 -139495,CCOC(=O)c1sc(NC(=O)CCN2CCOCC2)c(C(=O)OCC)c1C,0,0.22380435,17860 -139498,O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCc2ccccc21,0,0.22809286,17506 -139504,Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12,0,0.3364954,10027 -139506,Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1,0,0.38494065,7780 -139507,CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc2c1CCC2,0,0.2010217,19910 -139512,O=C(OC1CCOC1=O)c1ccc2ncsc2c1,0,0.29952174,12183 -139513,O=C(CCN1C(=O)c2ccccc2C1=O)OCn1nnc2ccccc2c1=O,0,0.058228582,29342 -139515,O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1,0,0.109653905,27497 -139518,CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21,0,0.2275059,17557 -139521,CCOc1ccccc1NC(=O)CN(c1nccs1)S(=O)(=O)c1ccc(N)cc1,0,0.4674967,5002 -139522,O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F,0,0.31259918,11389 -139524,Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,0,0.24290468,16278 -139526,O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1,0,0.4563052,5325 -139527,COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1,0,0.4680356,4985 -139528,Cc1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1C,0,0.08193635,28757 -139529,CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)CC1,0,0.11959214,26852 -139530,Cc1ccc2cccc(OCC(=O)NCc3ccco3)c2n1,0,0.4314171,6034 -139532,O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21,0,0.4746984,4809 -139536,COc1cc(CC(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.59306926,2245 -139539,Cc1cc(C(=O)Nc2cccc3ncccc23)no1,0,0.5169256,3711 -139540,CCN1CCCC1CNC1=NCCCCC1,0,0.22372007,17868 -139542,O=S(=O)(Cc1nc2ccccc2s1)c1ccccc1,0,0.43770328,5860 -139544,CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,0,0.54183966,3179 -139545,O=C(CCC(=O)c1ccc(F)cc1)OC1CCOC1=O,0,0.16790925,22910 -139546,S=c1[nH]nc(C2COc3ccccc3O2)o1,0,0.33841947,9915 -139548,O=C(Cn1nnc2ccccc2c1=O)NC1CCCc2ccccc21,0,0.26211035,14849 -139549,CC(C)(C)c1nnc2sc(SCCN3C(=O)c4ccccc4C3=O)nn2c1=O,0,0.11580324,27099 -139550,O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1,0,0.25942633,15056 -139551,CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1,0,0.15694863,23905 -139552,COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1,0,0.46440804,5081 -139562,Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1,0,0.27864617,13611 -139563,Cc1ccc2c(CN3C(=O)NC4(CCCCC4)C3=O)cc(=O)oc2c1C,0,0.17350088,22423 -139568,O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.1194688,26862 -139573,CCNC(=O)/N=C1/NC(=O)C(C(C)C)O1,0,0.23412602,17002 -139576,Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1,0,0.3212428,10871 -139578,Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O,0,0.43642578,5896 -139579,CCC(c1nnc(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)o1)N(C)C,0,0.18584079,21326 -139580,O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1,0,0.24483141,16133 -139588,COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC,0,0.20407477,19623 -139592,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1,0,0.21839583,18350 -139594,CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O,0,0.3847914,7786 -139595,Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1,0,0.25832805,15138 -139596,COc1ccc(COC(=O)c2n[nH]c3ccccc23)cc1F,0,0.45696655,5305 -139598,CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.42854625,6123 -139600,c1ccc(-c2nnnn2CCOCCn2nnnc2-c2ccccc2)cc1,0,0.18480785,21423 -139605,COC(=O)c1cc(NC(=O)c2c(Cl)nc3sccn23)cc(C(=O)OC)c1,0,0.30289182,11964 -139606,Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CCc1ccc(F)cc1,0,0.45239654,5450 -139607,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1,0,0.10311735,27854 -139608,O=C(CC1CCCC1)Nc1nc2ccccc2[nH]1,0,0.35083926,9332 -139609,Cc1ccc(C)c(C(=O)c2c(C)nc3sccn23)c1,0,0.56250304,2796 -139610,O=S(=O)(c1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1,0,0.25053442,15703 -139614,Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O,0,0.15685679,23915 -139616,CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N,0,0.8058285,257 -139617,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC1CCCCC1,0,0.24047427,16459 -139623,O=C(COC(=O)COc1ccc(Nc2ccccc2)cc1)NCc1ccco1,0,0.18454526,21446 -139625,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(C)noc1C,1,0.328177,10479 -139626,c1cncc(-c2nnc3n2CCC3)c1,0,0.13374121,25859 -139628,CCOC(=O)c1[nH]c(C)c(C(=O)OCc2c(C)noc2C)c1C,0,0.6122457,1964 -139629,Cc1nc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)cs1,0,0.36502138,8645 -139630,COCc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)oc2ccccc12,0,0.41861403,6445 -139631,COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cn1,0,0.37327397,8267 -139635,Brc1ccccc1-c1nnc(COc2ncnc3c2cnn3-c2ccccc2)o1,0,0.34155682,9763 -139639,Cc1c(C)n(C(=O)CSc2ncn[nH]2)c2ccccc12,0,0.18470472,21436 -139641,O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1,0,0.24345143,16236 -139642,O=C(c1cnccn1)N1CCc2ccccc21,0,0.23945197,16542 -139643,COC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1,0,0.4183622,6458 -139644,O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1,1,0.22786452,17528 -139647,O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2,0,0.13933904,25445 -139653,Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12,0,0.2763386,13785 -139655,CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1,0,0.16948688,22769 -139658,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC=C(c2ccccc2)CC1,0,0.36903596,8456 -139659,CC1(C)CC(=O)C=C(NCC2CCCO2)C1,0,0.16153209,23472 -139661,O=C1Nc2cc3c(cc2Sc2ccccc21)OCCO3,0,0.58625454,2361 -139662,CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C,0,0.141524,25239 -139665,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1,0,0.2909772,12710 -139666,O=C(CSc1nc(-c2ccccc2)cs1)Nc1nccs1,0,0.27821043,13637 -139667,Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C,0,0.12508278,26477 -139668,COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)OCCO2,0,0.4811104,4633 -139669,O=C(c1cc(-c2ccco2)nn1-c1cccc(Cl)c1)N1CCCCC1,0,0.4026104,7064 -139673,Cc1ccccc1Nc1nc(N)nc(CN(C)c2ccccc2)n1,0,0.4125926,6686 -139675,O=C(CC1CCCC1)Nc1nnc(C2CC2)s1,0,0.36249587,8803 -139678,Cc1cc(C)n(-c2ccc(-n3ccnc3)nn2)n1,0,0.23197722,17176 -139680,Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C,0,0.38433617,7806 -139681,O=C(CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1,0,0.18236579,21635 -139682,CC1CCCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1C,0,0.16161788,23465 -139683,Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1,0,0.22783539,17531 -139687,Cc1noc(C)c1COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,0,0.20310329,19713 -139688,CCn1c(SC(=O)NC2CCCCC2)nnc1-c1cccs1,0,0.19583641,20393 -139691,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C,0,0.20102058,19911 -139693,CC1(C)CSC(=S)N1S(=O)(=O)c1ccccc1,0,0.3391371,9878 -139698,CN1C=C(C(F)(F)F)C=C/C1=C(\C#N)c1nnc2n1CCCCC2,0,0.43464237,5954 -139700,Cn1c(=NC(=O)c2cnccn2)sc2ccccc21,0,0.51889855,3673 -139702,CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccco2)cc1,0,0.31796154,11082 -139704,c1ccc(-n2nnnc2Oc2ccc(-n3ccnc3)cc2)cc1,0,0.37144485,8338 -139706,COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CCN3CCOCC3)c2)c1,0,0.22480568,17775 -139710,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C34CCC(CC3)C4)cc2)c1C,0,0.24734107,15942 -139711,CC(=Nc1ccc2c(c1)nc(CO)n2C)C1=C(O)CC(C)(C)CC1=O,0,0.32617202,10591 -139713,C=C(C)c1cccc(C(C)(C)NC(=O)NCCCn2ccnc2)c1,0,0.26980504,14256 -139714,c1ccc2c(c1)CCCC2NC1=NCCC1,0,0.36279365,8790 -139719,Cc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1,0,0.25037602,15713 -139722,O=C(COc1ccc(-c2nnco2)cc1)NC1CCCc2ccccc21,0,0.28672695,13036 -139723,CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(C)s1,0,0.41273943,6681 -139726,Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C,0,0.3005766,12112 -139730,O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCc2ccccc2C1,0,0.26736006,14454 -139731,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)no1,0,0.24013884,16486 -139734,O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccco1,0,0.23909378,16573 -139738,C1CCN=C(Nc2nc3c(s2)CCCC3)CC1,0,0.33514863,10090 -139740,OCCn1nc2c3ccccc3nc-2n(-c2ccccc2)c1=S,0,0.53399175,3320 -139742,COc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C,0,0.32893983,10424 -139744,COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1,0,0.41302896,6668 -139747,CCCn1nc(-c2nnc(-c3ccc(C)c(C)c3)o2)c2ccccc2c1=O,0,0.40671727,6902 -139751,CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,0,0.6649241,1280 -139752,O=C(CCN1c2ccccc2Sc2ccccc21)OCc1nnc(-c2ccccc2)o1,0,0.17026202,22708 -139756,O=C(NCCc1ccccn1)c1n[nH]c(=O)c2ccccc12,0,0.28310347,13311 -139757,O=C(c1ccncc1)c1nccn1-c1ccccn1,0,0.31632555,11169 -139760,O=C(CSc1ncn[nH]1)c1ccco1,0,0.1322971,25971 -139761,CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,0,0.30201665,12032 -139763,CC12COC3(C(=O)N4CCN(c5ccccn5)CC4)CC1CCC32C,0,0.27382627,13967 -139764,CS/C(=N\S(=O)(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1,0,0.19580954,20396 -139765,O=C(CSc1nnc2ccccn12)NCc1cccs1,0,0.14124107,25269 -139770,Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1,0,0.1055736,27717 -139773,Cc1nn(-c2ccccc2)c(C)c1P(=O)(c1ccccc1)N(C)C,0,0.58085877,2467 -139776,Cc1cc(=S)cc(C)n1CCCn1ccnc1,0,0.25148845,15643 -139781,O=C(CC1(C(F)(F)F)OCCO1)Nc1ccc2c(c1)OCO2,0,0.2616232,14900 -139782,Cc1cnc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cn1,0,0.105178766,27741 -139788,COC(=O)c1ccc2c(c1)S(=O)(=O)NC(=NCc1ccco1)S2,0,0.1905404,20901 -139789,CN(C(=O)c1ccco1)C1(c2ccccc2Cl)CCCCC1=O,0,0.32263452,10799 -139795,O=C(NC1=NCCS1)c1ccncc1,0,0.27457708,13909 -139798,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1,0,0.16424717,23230 -139812,O=C(COC(=O)C1COc2ccccc2O1)Nc1ccc2c(c1)CCC2,0,0.222361,17989 -139814,O=c1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2[nH]1,0,0.21951704,18243 -139815,O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.05932618,29323 -139819,Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.35389853,9212 -139827,c1ccc(-n2nnnc2Oc2ccc(-c3nnco3)cc2)cc1,0,0.29868162,12228 -139829,CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)[nH]c1=O,0,0.13307528,25918 -139830,O=C(OCC(=O)N1CCc2ccccc21)c1ccc[n+]([O-])c1,0,0.136506,25648 -139832,O=C(CSCc1ccco1)c1cccs1,0,0.2054452,19503 -139834,CC1c2cccn2CCN1CC(O)COCc1ccccc1,0,0.19754972,20227 -139836,Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)c(S(=O)(=O)N2CCOCC2)c1,0,0.11487826,27166 -139839,Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1,0,0.08242988,28746 -139840,Cc1cc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)no1,0,0.034123372,29535 -139841,N=c1oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2,0,0.4185866,6447 -139842,O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1)N1CCOCC1,0,0.6647226,1286 -139843,O=C(Cc1cn2ccsc2n1)NCCc1ccc(F)cc1,0,0.16213582,23412 -139844,CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccn2C)C1,0,0.14782651,24734 -139850,O=C(Nc1ccc2c(c1)CCC2)C1COc2ccccc2O1,0,0.35948357,8928 -139852,N#Cc1ccsc1NC(=O)c1ccccn1,0,0.3591902,8947 -139857,Cc1ccc2c(COC(=O)C3=COCCO3)cc(=O)oc2c1,0,0.3502934,9353 -139858,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1,0,0.11649472,27049 -139859,O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)CCC2,0,0.25382355,15464 -139860,O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)nc2sccn12,0,0.3131231,11353 -139862,Cc1ccc2c(Cl)cc(Cl)c(OCc3c(C)noc3C)c2n1,0,0.2795449,13546 -139864,O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.22265013,17961 -139866,O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2,0,0.21173218,18953 -139867,c1ccn2cc(CSC3=NCCS3)nc2c1,0,0.11973092,26842 -139868,O=c1c2ccccc2c(C=NCCCN2CCOCC2)c(O)n1Cc1ccccc1,0,0.33097038,10320 -139869,Cc1csc(/C(=N\O)c2csc(C)n2)n1,0,0.23572762,16861 -139871,COc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1,0,0.15825512,23779 -139872,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC1CCCCC1,0,0.15184174,24387 -139875,O=C(COC(=O)Cc1cn2ccsc2n1)Nc1nc2ccccc2s1,0,0.14515872,24962 -139876,O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1,0,0.3524922,9260 -139877,O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.3863766,7722 -139878,O=C(COC(=O)C1COc2ccccc2O1)NC(=O)Nc1ccc2c(c1)OCCO2,0,0.2330563,17077 -139880,COc1ccc(C(C)=O)cc1CN1C(=O)C(C)N(c2ccc(C)cc2)C1=O,0,0.1087603,27538 -139881,CCOC(=O)c1c(N)sc2c1CCS(=O)(=O)C2,0,0.20864412,19232 -139889,c1cc(CNc2ccc3c(c2)OCO3)ccn1,0,0.1831413,21574 -139890,O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC(=O)NCc1ccco1,0,0.11928639,26876 -139894,COC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,0,0.23125081,17225 -139895,O=S1(=O)CCC(NCC2CCCO2)C1,0,0.283724,13261 -139896,CC(OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1,0,0.07140675,29063 -139898,c1ccn2c(SCc3ccc4c(c3)OCO4)nnc2c1,0,0.21571687,18586 -139899,O=C(COc1ncnc2ccccc12)NCCCN1CCCC1=O,0,0.17944537,21910 -139908,COc1ccccc1OCc1csc(NC(=O)c2ccco2)n1,0,0.33378795,10163 -139910,O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1,0,0.43662283,5887 -139911,CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC,0,0.15596572,23999 -139912,O=C(c1ccco1)N1CCN(CC(O)COc2ccc3oc4ccccc4c3c2)CC1,0,0.31069633,11500 -139915,S=c1[nH]ncc2ccccc12,0,0.28810364,12926 -139917,Cc1cc(-n2c(C)cc(C(=O)CSc3ccc4c(c3)OCCO4)c2C)no1,0,0.30843255,11631 -139918,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2=NCCS2)cc1,0,0.21567011,18589 -139919,O=C(CSc1nnc(-c2ccco2)o1)NC(=O)Cc1ccccc1,0,0.08829758,28533 -139920,O=C(Cn1c(=O)oc2ccccc21)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.11541076,27125 -139923,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCn3ccnc3)c2C)cc1,0,0.35995787,8892 -139926,CCOc1ncccc1C(=O)OCc1cn2cc(Cl)ccc2n1,0,0.2714572,14126 -139934,Cc1noc(C)c1COC(=O)CCN1c2ccccc2Sc2ccccc21,0,0.22258082,17969 -139936,Cc1noc(C)c1CSc1nnc(-c2ccccc2F)n1CCc1ccccc1,0,0.28062427,13476 -139939,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1COc2ccccc2O1,0,0.45593166,5334 -139940,Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,0,0.29365265,12522 -139941,CN=c1scc(C)n1/N=C/c1ccc2c(c1)OCO2,0,0.20167138,19857 -139945,CCCCNc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1,0,0.3961971,7313 -139949,Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.3949337,7363 -139951,O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1nnc(-c2ccccc2)o1,0,0.22804688,17509 -139952,O=C(CNC(=O)c1ccco1)Nc1cc(Cl)ccc1N1CCOCC1,0,0.19584338,20391 -139956,O=C(COc1ncnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1,0,0.15775658,23822 -139957,O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,0,0.36963326,8424 -139964,COc1ccc2ccc(Oc3ncccn3)cc2c1,0,0.4658451,5041 -139965,N#C/C(=C(\O)c1ccco1)c1ccccn1,0,0.45194766,5462 -139966,O=C(Cc1ccccc1)Nn1cnc2ccccc21,0,0.25198537,15602 -139971,N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1,0,0.29067126,12727 -139972,O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.19888866,20114 -139973,Cc1ccc(NC(=O)NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C)c1,0,0.1287899,26213 -139979,O=C1OCCC1Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.26132676,14921 -139980,O=C(C1CSC2(c3ccc(F)cc3)CCC(=O)N12)N1CCCCCC1,0,0.10916727,27513 -139981,N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1,0,0.41151693,6727 -139983,O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccco1,0,0.26036108,14989 -139984,Cc1nc2ccccc2nc1OCC(=O)N1CCN(c2ccccc2)CC1,0,0.3516598,9301 -139989,CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C,0,0.3382194,9925 -139992,Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O,0,0.103275865,27844 -139993,Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1,0,0.35606295,9090 -139996,c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2,0,0.42331392,6289 -139997,Cn1c(N)c(C(=O)c2cc(-c3ccccn3)nc3ccccc23)c(=O)[nH]c1=O,0,0.48210225,4595 -139998,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0,0.3986277,7217 -139999,O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Cl)cn1,0,0.12874612,26216 -140000,Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21,0,0.44795203,5570 -140005,CCOc1ccccc1N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1,0,0.33277133,10221 -140006,c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1,0,0.4800694,4655 -140008,Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1,0,0.33022618,10348 -140010,COCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C,0,0.26486468,14636 -140011,Cn1ccnc1SCC(=O)c1cc2ccccc2o1,0,0.17938155,21919 -140012,C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12,0,0.19838503,20160 -140015,C=Cn1ccnc1P(=S)(c1ccn(C)c1)c1nccn1C=C,0,0.22539154,17721 -140016,Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21,0,0.64877164,1454 -140018,O=C1OCCC1NC1=NCCC1,0,0.3616079,8843 -140024,COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,0,0.30424032,11894 -140027,COc1ccc(N2CC(O)=C(c3nc(C)cs3)C2=N)cc1,0,0.21589129,18567 -140028,COc1ccc(C(CNC(=O)c2cc(C)oc2C)N2CCOCC2)cc1,0,0.29171306,12644 -140031,CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1nccs1,0,0.28844374,12901 -140032,O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccco1,0,0.1438801,25065 -140041,O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccn1,0,0.3023753,12007 -140043,O=C(OCC(=O)N1CCCCCC1)c1n[nH]c(=O)c2ccccc12,0,0.0832818,28712 -140045,FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)c(Cl)c1,0,0.33737102,9960 -140047,CC(C(=O)NC1CCCc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17954595,21900 -140048,Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ncn[nH]1,0,0.22309178,17925 -140050,O=S1(=O)CCN=C2SC3=C(CCCC3)N21,0,0.1289948,26200 -140051,O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,0,0.31784683,11090 -140054,O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.17848411,22004 -140056,O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Br)cc2)o1,0,0.33416206,10137 -140057,C(=N/n1cnnc1)\C1CCCCC1,0,0.31213138,11416 -140059,CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1,0,0.30012164,12148 -140064,Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O,0,0.15943165,23676 -140066,CC12CN3C(O)C(C)(C1)CC(C)(C2)C3O,0,0.37094972,8363 -140070,O=S(=O)(c1cccs1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1,0,0.17858905,21997 -140074,O=C(Cn1cnc2ccccc2c1=O)NC1CCCc2ccccc21,0,0.2619004,14868 -140075,Fc1ccc2nc3n(c2c1F)CCCCCC3,0,0.13265419,25951 -140078,Cc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1,0,0.26675797,14504 -140080,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12,0,0.62906444,1714 -140082,Cc1cc(C)n2nc(C(=O)Oc3ccc4c(c3)OCO4)nc2n1,0,0.54370844,3143 -140086,c1ccc2sc(C3CCCNC3)nc2c1,0,0.27346608,13997 -140088,Cc1noc(C)c1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.10907218,27519 -140089,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,0,0.2677749,14413 -140090,CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1,0,0.16287652,23348 -140092,CC(C)CC(C(=O)Nn1cnnc1)N1C(=O)c2ccccc2C1=O,0,0.067133665,29153 -140093,O=C(NCCCN1CCCC1=O)c1cc(=O)c2ccccc2o1,0,0.18857509,21063 -140094,O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1Cc1ccccc1,0,0.19414875,20554 -140095,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3,0,0.40041745,7145 -140098,COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1,0,0.26643792,14524 -140102,O=C(CCc1nc2ccccc2c(=O)[nH]1)NC1CCN(Cc2ccccc2)CC1,0,0.32748705,10521 -140105,CC1Cc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.16564868,23110 -140111,CCNc1nc(NCC)n2c(SCc3ccc(F)cc3)nnc2n1,0,0.12414599,26555 -140112,Cc1noc(C)c1Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.17908844,21950 -140115,O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2,0,0.49000463,4401 -140116,COc1ccccc1OCCC(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.16827443,22879 -140118,O=c1o[nH]c(-c2ccccc2)c1C1=NCCCCC1,0,0.40898597,6821 -140121,COc1ccc(OCc2nnc(SC3CCOC3=O)n2-c2ccccc2)cc1,0,0.21814921,18372 -140122,Cc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1,0,0.2525619,15545 -140126,Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21,0,0.20145044,19879 -140130,CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)NC1C,0,0.21599531,18550 -140131,O=c1c2ccccc2nnn1CSc1nnc2ccccn12,0,0.19757523,20226 -140134,CCCn1c(SCCN2C(=O)c3ccccc3C2=O)n[nH]c1=O,0,0.13879792,25482 -140142,CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1,0,0.32754752,10515 -140143,O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,0,0.30802783,11651 -140145,O=C(OCCN1CCOCC1)c1cccnc1,0,0.18034868,21824 -140147,CN1CCCN(CC(O)COCc2cccs2)CC1,0,0.18162128,21702 -140148,Nc1c(NCCC2=CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,0,0.24568641,16072 -140151,O=C(CSc1nc2ccccc2o1)N1CCCC1,0,0.22432758,17812 -140153,Cn1nc(N)c2c1N=P(N1CCOCC1)(N1CCOCC1)N=C2c1ccccc1,0,0.1794059,21915 -140155,CCN(C(=O)CSc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1,0,0.113879,27237 -140156,CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1,0,0.18581387,21329 -140159,O=C(COc1ccc(OCc2ccccc2)cc1)NC1CCOC1=O,0,0.08335324,28707 -140160,c1csc(CSc2nc3ccccc3s2)c1,0,0.256496,15288 -140161,Oc1ccc2ccccc2c1C=NCc1cn2ccsc2n1,0,0.5721702,2634 -140164,CC(=O)N1CCN(c2ccc(Oc3nnnn3-c3ccccc3)cc2)CC1,0,0.26321703,14751 -140166,O=C(NCCc1ccccn1)C1CC(=O)N(Cc2ccccc2Cl)C1,0,0.12926678,26178 -140168,COc1ccc(N2CCN(C(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1,0,0.246103,16041 -140170,Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCC2CCCO2)c(C)c1,0,0.29343566,12538 -140172,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1,0,0.13379502,25855 -140175,O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12,0,0.45667946,5315 -140176,Cc1cc(N)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,0,0.794127,312 -140177,Cc1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1C,0,0.26056242,14977 -140179,COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc1,0,0.39935115,7187 -140180,FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1,0,0.57649785,2540 -140183,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C2c3ccccc3-c3ccccc32)CC1,0,0.4555589,5347 -140184,Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1,0,0.33723047,9969 -140185,N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,0,0.38452956,7799 -140187,O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1,0,0.16178863,23447 -140191,COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1,0,0.2562092,15309 -140192,O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1,0,0.46784142,4996 -140193,COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccnc1,0,0.13908108,25465 -140194,Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,0,0.30880845,11601 -140198,O=C(OC1CCOC1=O)c1ccc2ccccc2n1,0,0.25541073,15357 -140200,O=C(NC1=NCCS1)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.4294925,6086 -140207,Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(=O)o1,0,0.3474379,9479 -140210,Cc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1C,0,0.1895798,20978 -140211,CC1CCCCC12NC(=O)N(CC(=O)NCCc1ccccn1)C2=O,0,0.09875979,28066 -140215,O=C1COc2ccc(C(=O)COC(=O)c3ccc4ccccc4n3)cc2N1,0,0.26694676,14491 -140220,O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,0,0.116342954,27061 -140223,O=C(CCc1nc2ccccc2[nH]c1=O)OCC(=O)N1CCc2ccccc21,0,0.20819256,19272 -140224,CC1(C)CNC(=O)C=C(c2ccccc2)C1,0,0.22575812,17696 -140226,CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nnnn3-c3ccc(O)cc3)[nH]c2c1,0,0.48932487,4420 -140229,O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc2c(c1)OC(F)(F)O2,0,0.12532605,26455 -140230,CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(CC(C)C)C1=O,0,0.18281966,21603 -140231,CSc1ncc(Cl)c(C(=O)C(C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)n1,0,0.48220456,4592 -140232,Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2,0,0.22444902,17803 -140235,COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1,0,0.1460346,24892 -140236,Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.3434612,9647 -140237,Cc1ccc(C2SCC(=O)N2Cc2cn3ccsc3n2)o1,0,0.2557608,15334 -140239,CCOc1ncccc1C(=O)OCCN1C(=O)c2ccccc2C1=O,0,0.17496915,22305 -140241,Cc1csc(NC(=O)Cn2cnnn2)n1,0,0.1598595,23640 -140242,CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21,0,0.38932592,7596 -140244,Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.16871896,22838 -140245,O=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1,0,0.23493353,16937 -140248,Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccco2)cc1,0,0.3316057,10295 -140250,c1ccc(-n2c(Sc3cnccn3)nnc2-c2cccs2)cc1,0,0.35590544,9097 -140253,O=C(CSc1ccccc1C(=O)NCCCN1CCCC1=O)NCc1ccco1,0,0.07865496,28873 -140258,CS(=O)(=O)N(Cc1nnc(-c2cccs2)o1)c1ccc(Cl)cc1F,0,0.31156406,11449 -140260,CC(C)CCn1c(SCC(=O)OCn2nnc3ccccc3c2=O)nc2ccccc2c1=O,0,0.20624553,19423 -140263,O=C(CN1C(=O)C2CC=CCC2C1=O)OCCN1C(=O)c2ccccc2C1=O,0,0.0668466,29164 -140265,COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1,0,0.2077098,19301 -140266,Cc1ccc(P(=Nc2ccccc2)(N2CCOCC2)N2CCOCC2)o1,0,0.29296282,12566 -140269,c1cc(-n2cnnn2)ccc1NC1=NCCC1,0,0.18239388,21634 -140275,N=C1C(c2ccccc2)=C(O)CN1Cc1ccco1,0,0.30130896,12070 -140276,COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F,0,0.35639575,9077 -140284,O=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1,0,0.101596974,27924 -140285,Cc1nc2ccc(NC(=O)Cc3cccs3)cc2s1,0,0.21395244,18739 -140287,Cc1cc(C)n(-c2ccc(C(=O)NC3=NCCS3)cc2)n1,0,0.16718793,22987 -140293,S=P(c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1,0,0.18344082,21556 -140294,C(\CCc1ccccc1)=N/n1cnnc1,0,0.27057418,14198 -140296,Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C,0,0.34282947,9683 -140298,CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1,0,0.30742705,11694 -140304,CC1CN(C(=O)c2cc3c(s2)CCC3)CC(C)O1,0,0.22035106,18171 -140307,Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1,0,0.1915609,20817 -140308,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1=O,0,0.2266885,17626 -140313,O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1,0,0.05898734,29331 -140314,Cc1nc(CC(=O)Nc2nc(-c3ccccc3)cs2)cs1,0,0.22789522,17526 -140317,CC1Cc2ccccc2N1C(=O)COC(=O)Cn1nnc(-c2ccccc2)n1,0,0.12435108,26538 -140322,COc1ccccc1N1CCN(CC(=O)Nc2c(C)n[nH]c2C)CC1,0,0.25212488,15582 -140325,CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1,0,0.17066866,22674 -140327,c1ccc(CCNC2=NCCCS2)cc1,0,0.24889311,15823 -140330,COc1cc2nc(SCc3c(C)noc3C)n(CCC3=CCCCC3)c(=O)c2cc1OC,0,0.2102078,19104 -140337,O=C(NC1=NCCS1)C1COc2ccccc2O1,0,0.25946677,15054 -140340,O=S(=O)(c1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2CC1CCCO1)N1CCOCC1,0,0.400219,7153 -140341,Cc1csc2c(C#N)c(=O)c3c(n12)CCC3,0,0.44410393,5681 -140348,CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C,0,0.5447637,3114 -140349,Cc1cc(NC(=O)COC(=O)C2COc3ccccc3O2)no1,0,0.069197185,29117 -140352,Cn1nnnc1P(=O)(c1ccccc1)c1ccccc1,0,0.23702145,16750 -140356,C(=N/n1cnnc1)\c1ccc2ncccc2c1,0,0.27275166,14054 -140357,CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21,0,0.4571651,5297 -140360,CCOC(=O)c1[nH]c(C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C,0,0.23573272,16860 -140361,COC(=O)c1ccc(CSc2nnc(NCc3ccccc3)s2)o1,0,0.38309672,7860 -140362,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C,0,0.38823825,7652 -140364,Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1,0,0.49536172,4222 -140365,Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N,0,0.16626064,23062 -140366,O=C(NCc1ccc2c(c1)OCO2)c1ccncc1,0,0.20974465,19143 -140367,O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.47755745,4728 -140368,Cn1c(=O)c2cc(NCc3ccccc3)nnc2n(C)c1=O,0,0.24191166,16347 -140370,CN1C(=O)N(S(=O)(=O)c2ccc(F)c(F)c2F)C(=O)C1(C)C,0,0.09827334,28091 -140373,CN(C)C(CNC(=O)c1cccnc1Sc1ccccc1)c1ccco1,0,0.3149468,11249 -140376,Cn1nnnc1SCC(=O)c1ccco1,0,0.1804125,21814 -140380,CCOC(=O)C1CCN(C(=O)CSC2=NCCS2)CC1,0,0.12860374,26231 -140383,Nc1cc(C2CCCC2)nn1-c1ccccc1,0,0.32600197,10599 -140384,N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1,0,0.5869937,2347 -140387,Cc1cnc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cn1,0,0.4256873,6207 -140390,Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1,0,0.5022875,4047 -140391,COc1ccc2cc(C3(C)NC(=O)N(CC(=O)NCc4ccco4)C3=O)ccc2c1,0,0.27388936,13964 -140392,O=C(Oc1ccc2ccccc2c1)c1ccco1,0,0.4322602,6016 -140393,CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1,1,0.25263694,15537 -140396,CCn1c(CN2CCCCCC2=O)nnc1SCc1cnc(-c2ccccc2)s1,0,0.11994059,26823 -140398,O=C(COC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)NCc1ccco1,0,0.20154966,19870 -140400,c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1,0,0.15381892,24212 -140403,O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCC1CCCCC1,0,0.16430652,23224 -140405,Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1,0,0.26968515,14266 -140408,CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.62295556,1805 -140412,N=C1C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2,0,0.4127424,6680 -140415,C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1,0,0.3708165,8369 -140417,COC(=O)c1ccc(CSc2nnnn2C)o1,0,0.25801098,15170 -140421,O=C(NC1=NCCS1)c1ccc(-c2ccc(Cl)cc2)o1,0,0.5278801,3465 -140424,O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21,0,0.16952838,22768 -140427,CN1CC(=O)NC1=NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.14358075,25086 -140434,Cc1ccc(-c2[nH]c(=O)n3ccncc23)s1,0,0.3209811,10894 -140435,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccs3)nc2)CC1,0,0.16810496,22894 -140436,O=C(COC(=O)c1cccs1)NCCN1C(=O)CSC1=O,0,0.08029878,28817 -140438,c1cc2c(cc1C1CCCN1)OCCCO2,0,0.12864251,26228 -140439,O=C(Nc1ccc2c(c1)OCO2)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.42144695,6359 -140440,CN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2Cl)CC1,0,0.3630028,8772 -140442,Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C,0,0.24387927,16203 -140443,COc1ccc(C(CNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)N2CCCC2)cc1,0,0.27069202,14191 -140449,COc1cc(C2=Nc3c(c(C)nn3-c3ccccc3)P(=O)(N3CCOCC3)O2)cc(OC)c1OC,0,0.671924,1216 -140454,CCCn1c(Sc2nnnn2-c2ccccc2)n[nH]c1=O,0,0.30320564,11947 -140455,Cc1ccc(NC(=O)NC(=O)CSc2nnnn2C)c(C)c1,0,0.120130196,26813 -140460,COc1ccc(CCN(C)C(=O)CSc2nccn2C)cc1OC,0,0.08174504,28760 -140461,O/N=C1/C2C3CC4C5C3C1C5C1(OCCO1)C42,0,0.34174222,9747 -140463,COC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1,0,0.2476674,15918 -140465,COc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1,0,0.21631852,18524 -140471,COc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1,0,0.38283414,7871 -140473,c1ccn2c(CNc3ncnc4sccc34)nnc2c1,0,0.36035317,8874 -140474,Cc1ccccc1Nc1nc(N)nc(CN2C(=O)NC3(CCCCC3C)C2=O)n1,0,0.24270694,16295 -140475,O=C(OC1CCOC1=O)c1cncc(Br)c1,0,0.23251393,17139 -140478,CCn1c(C)nc2cc(-c3nnc(-c4c(-c5ccccc5)noc4C)o3)ccc21,0,0.43072668,6057 -140480,O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,0,0.09655723,28177 -140482,Cc1ccc(-n2nnnc2SCC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.1976273,20221 -140483,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1,0,0.2798141,13533 -140485,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O,0,0.56637543,2730 -140494,CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1,0,0.1531732,24275 -140498,Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C,0,0.3851479,7769 -140499,CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2,0,0.33635268,10035 -140501,Cc1cc(C)n2nc(SCC(=O)c3ccc[nH]3)nc2n1,0,0.20478912,19563 -140505,Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1,0,0.15488672,24099 -140507,Cc1cc(C)nc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)n1,0,0.57981944,2485 -140508,O=S1(=O)CCN2C(c3ccco3)=CSC2=N1,0,0.15933092,23686 -140512,O=S(=O)(c1ccc(N2CCCC2c2nc3ccccc3s2)nc1)N1CCOCC1,0,0.27432415,13925 -140513,CCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O,0,0.15571769,24019 -140518,N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1,0,0.74363315,601 -140522,O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1=COCCO1,0,0.15085848,24463 -140524,c1ccc2c(c1)C(=NCC1CCCO1)NC2=NCC1CCCO1,0,0.16172011,23452 -140528,CC1CCc2c(C(=O)Oc3cccc(-n4cnnn4)c3)csc2C1,0,0.23831348,16651 -140529,Cc1cn(COC/C=C/c2ccccc2)c(=O)[nH]c1=O,0,0.56287134,2791 -140531,CC12CCC(C(=O)n3c1nc1ccccc13)C2(C)C,0,0.28519547,13147 -140535,Cc1ccc(-c2csc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)cc1,0,0.4812633,4628 -140538,Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O,0,0.31267267,11386 -140542,Cc1c(NC(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C,0,0.16209355,23419 -140545,Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccccc31)N1C(=N2)Sc2ccccc21,0,0.5895096,2313 -140551,Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1,0,0.49026197,4387 -140553,O=S(=O)(c1ccc(Nc2ccc3c(c2)OCO3)nc1)N1CCOCC1,0,0.27214476,14094 -140555,Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O,0,0.22277772,17948 -140556,Nn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O,0,0.17232677,22516 -140557,O=C(CCCSc1nc2ccccc2s1)NC1=NCCS1,0,0.24609134,16043 -140558,O=C(CCCc1cccs1)Nc1nc2c(s1)CCCC2,0,0.3141893,11294 -140561,N#Cc1c(N)sc(=S)c2c1CCCC2,0,0.37639827,8126 -140562,Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.26375422,14711 -140563,CN1/C(=C\C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C(C)(C)c2ccccc21,0,0.33645704,10030 -140564,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCc1ccco1,0,0.13477707,25782 -140565,Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/n2cnnc2)cc1,0,0.45524818,5358 -140568,COc1ccc(OCCOC(=O)c2cccs2)cc1,0,0.24966606,15772 -140569,COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1,0,0.39143524,7501 -140572,COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccco1)CC2,0,0.24241605,16313 -140577,Cc1noc(C)c1COC(=O)c1ccc2ccccc2n1,0,0.38785675,7669 -140578,c1ccc2[nH]c(N3CCOCC3)nc2c1,0,0.25701427,15245 -140580,O=C(CCCN1C(=O)c2ccccc2C1=O)NC1=NCCS1,0,0.13818268,25527 -140582,O=S(=O)(c1ccc(NCC2CCCCC2)nc1)N1CCOCC1,0,0.23761845,16709 -140583,Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1ccc2c(c1)OCCO2,0,0.1936545,20596 -140585,CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1,0,0.18582563,21327 -140589,O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,0,0.087003924,28577 -140593,O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccco1,0,0.21925668,18273 -140599,CCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21,0,0.22713397,17591 -140600,c1ccc2sc(Cc3nnc4n3CCCCC4)nc2c1,0,0.2408896,16427 -140602,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(Br)s3)cc2)n1,0,0.14961118,24585 -140603,CCSc1nnc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)s1,0,0.47284907,4848 -140606,Nn1cc(-c2ccccc2)nc1SCC(=O)NC1CCS(=O)(=O)C1,0,0.13141246,26039 -140607,Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1,0,0.04191633,29500 -140608,O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1,0,0.33180568,10284 -140611,Cc1noc(C)c1CSCC(=O)OCC(=O)N1CC(=O)Nc2ccccc21,0,0.14207341,25203 -140618,Cc1sc2nc(SCc3nnc(-c4cccs4)o3)n(C3CCCC3)c(=O)c2c1C,0,0.15861551,23748 -140621,CCN1C(=O)c2cccc3c(NC(=O)C4CCCCC4)ccc1c23,0,0.45114532,5480 -140623,CN1CCN(P(=O)(c2ccccc2)c2nc3ccccc3s2)CC1,0,0.29985502,12168 -140627,O=S1(=O)CCN2C(=N1)Sc1c2ccc2c1CCCC2,0,0.1991825,20078 -140630,COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1,0,0.27278507,14049 -140631,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)on2)cc1,0,0.08562052,28626 -140637,CC(NC(=O)COc1ccccc1)C(c1ccccc1)N1CCN(C)CC1,0,0.15043278,24513 -140638,Cc1ccc(S(=O)(=O)c2nc(NCCCn3ccnc3)sc2Cl)cc1,0,0.20174083,19851 -140640,O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1,0,0.4613467,5185 -140641,C1CCN=C(Nc2nn[nH]n2)CC1,0,0.2858942,13094 -140643,Cc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)no1,0,0.17237325,22514 -140646,COc1ccccc1N1CCN(C2=CC(=O)CCC2)CC1,0,0.31504932,11242 -140650,CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC,0,0.15164843,24403 -140652,COCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc21,0,0.19700517,20273 -140654,Cc1cc(C(=O)CSC(C)c2nc3ccccc3c(=O)[nH]2)c(C)n1C,0,0.16347083,23291 -140655,OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1,0,0.29995146,12162 -140658,Cc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1,0,0.17575042,22241 -140659,O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,0,0.25775895,15188 -140662,O=c1cc(-c2ccccc2)[nH]c2nc3ccccc3n12,1,0.55007404,3015 -140663,Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1,1,0.50088,4081 -140664,O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc2c(c1)OCCO2,0,0.14390266,25064 -140667,O=S(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,0,0.27738962,13711 -140668,O=C(CCN1C(=O)c2ccccc2C1=O)NC1=NCCS1,0,0.123060316,26630 -140669,c1ccc2nc3[nH]cnc3nc2c1,0,0.45041996,5496 -140670,O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1,0,0.5207409,3625 -140674,COC(=O)c1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)o1,0,0.26212132,14845 -140675,COC(=O)c1nc(NC2=NCCCCC2)n[nH]1,0,0.18922438,21007 -140676,Cc1cc(C)n(CCc2nc(-c3cc4ccccc4o3)cs2)n1,0,0.45519114,5361 -140677,N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,0,0.2927301,12577 -140685,Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.42169955,6351 -140688,CN1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2CN(C)CC1,0,0.32888716,10430 -140689,Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1,0,0.21990356,18207 -140692,CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1,0,0.530131,3411 -140693,Cc1cc(Nc2ccccc2)n(CCOC(=O)COc2ccccc2)n1,0,0.3046035,11859 -140696,Cc1cc(Nc2ccccc2)n(-c2nc3ccccc3[nH]2)n1,0,0.8229637,201 -140700,CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1ccc(Br)o1,0,0.09826537,28093 -140701,c1ccc(-n2nnnc2NCCc2c[nH]c3ccccc23)cc1,0,0.40933847,6806 -140702,CCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1,0,0.4141711,6616 -140703,O=C(CSc1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=O,0,0.11637903,27059 -140704,Cc1[nH]c(=S)n(CC2CCCO2)c1C,0,0.19481382,20494 -140705,c1cncc(CNC2=NCCCCC2)c1,0,0.21949111,18249 -140706,CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1,0,0.5872918,2344 -140707,O=C(NCCc1ccccn1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.16286887,23349 -140708,O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCc2cccs2)CC1,0,0.16882169,22825 -140710,COc1ccccc1NC1=NC(c2ccc(Cl)cc2)N=C(N)N1,1,0.5623776,2800 -140711,O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.16761751,22940 -140712,O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)NC1CC1,0,0.12586273,26418 -140713,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCC1CCCC1,0,0.20496501,19547 -140716,O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2,0,0.22973019,17368 -140719,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1,0,0.37277585,8283 -140721,Cc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2n1,0,0.11676166,27036 -140722,CCc1ccc(N2CC(C(=O)OCC(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1,0,0.08883604,28513 -140726,Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,0,0.3254845,10619 -140729,Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1,0,0.28437752,13209 -140738,OCc1csc(=Nc2ccccc2)n1-c1ccccc1,0,0.4490879,5530 -140739,Cc1cc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1,0,0.07990536,28833 -140743,Cc1c(-c2ccccc2)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccn12,0,0.36216453,8818 -140744,CC1(C)CC(=O)C(C2(O)C(=O)NC(=O)NC2=O)=C(O)C1,0,0.14460486,25010 -140745,CC(C)(C)c1ccc(NC(=O)CC2(C(F)(F)F)OCCO2)cc1,0,0.4372152,5875 -140746,Cc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)s1,0,0.09050826,28447 -140747,Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12,0,0.2170245,18466 -140751,O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.2921473,12614 -140752,CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,0,0.5506007,3006 -140756,COc1ccc(-c2nnc(SC3CCOC3=O)n2C2CCCCC2)cc1OC,0,0.2592199,15064 -140758,Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1,0,0.18754794,21164 -140762,Cc1cc(NC(=O)Cc2cn3ccsc3n2)n(-c2ccccc2)n1,0,0.10671764,27653 -140764,O=P1(Nn2cnnc2)C=C(c2ccccc2)OC(c2ccccc2)=C1,0,0.34177613,9745 -140766,O=c1nc2n(c3ccccc13)CC(O)=C2c1ccccc1,0,0.3701543,8399 -140767,OCC1OC(n2nc3ccccc3n2)C(O)C(O)C1O,0,0.49028644,4386 -140769,O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.5007938,4082 -140770,O=C(OCC(=O)c1cccs1)C1=COCCO1,0,0.1536974,24229 -140774,Nc1nnn(Cc2ccccc2)n1,0,0.24871376,15844 -140775,Oc1ccc(-c2[nH]ncc2-c2cccc3cccnc23)c(O)c1,0,0.8894237,69 -140778,Cn1nc(C(=O)NC2CCCCCC2)ccc1=O,0,0.2220535,18021 -140780,O=C(Cn1cnc2ccccc2c1=O)OCCCCN1C(=O)c2ccccc2C1=O,0,0.097482406,28135 -140784,Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ncn[nH]1,0,0.39444262,7381 -140786,N#Cc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1,0,0.27250722,14070 -140792,Cc1noc(C)c1COC(=O)c1cc(=O)[nH]c2ccccc12,0,0.3178407,11091 -140793,O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1,0,0.21279088,18848 -140796,COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)cc1,0,0.26511022,14615 -140797,c1ccc2c(c1)CCCN2Cc1nnc2n1CCCCC2,0,0.23477378,16950 -140803,CC1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NC2CCCC2)C1=O,0,0.21514545,18632 -140805,O=C(NC1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.19606945,20367 -140807,C=CCn1c(SC2CCOC2=O)nc2scc(C3CC3)c2c1=O,0,0.36053416,8872 -140812,CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C,0,0.23201428,17172 -140814,Cc1cc(C)nc(-n2nc(C)c(Sc3ccc(F)cc3)c2N)n1,1,0.56779355,2704 -140815,O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.26738426,14452 -140817,COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1,0,0.3871497,7697 -140821,Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1,0,0.1777819,22055 -140823,O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.24351057,16233 -140825,C1=C(c2ccccc2)Nc2nnnn2C1,0,0.21041678,19082 -140829,Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C,0,0.370773,8371 -140831,Cc1cc(=O)n2c(n1)OC(CO)C2,0,0.1383925,25520 -140832,Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1,0,0.5773543,2527 -140834,CC(C)(C)c1cc(NC(=O)COC(=O)C2CC2)n(-c2ccccc2)n1,0,0.18058442,21796 -140838,c1cc(-c2nnc3n2CCC3)[nH]n1,0,0.16502658,23172 -140839,Cc1nn(C)c(N)c1C(O)(c1nccn1C)C(F)(F)F,0,0.32214975,10827 -140845,N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1,0,0.17512004,22284 -140847,O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.060250286,29311 -140849,Cc1cc(C(F)(F)F)c2sc(N)nc2n1,0,0.27077308,14182 -140851,O=C1CN(C(=O)c2ccccn2)c2ccccc2N1,0,0.3491972,9396 -140854,Cn1nnnc1SCc1cc(=O)n2ccsc2n1,0,0.18747522,21171 -140856,Clc1c(-c2nnc3n2CCC3)sc2ccccc12,0,0.3292803,10404 -140859,C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S,0,0.387676,7679 -140862,O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1,0,0.47828108,4710 -140865,Cc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1,0,0.09518228,28238 -140870,CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C)on1,0,0.09966094,28020 -140873,CC(=O)c1c(C)[nH]c(C(=O)OC2CCOC2=O)c1C,0,0.32331353,10765 -140874,Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1,0,0.35977998,8903 -140875,COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)o1,0,0.21837103,18354 -140876,O=C(CCCSc1nc2ccccc2s1)NCc1ccco1,0,0.25298467,15516 -140878,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCCO2,0,0.22326227,17908 -140879,O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1,0,0.42530662,6222 -140886,O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C1COc2ccccc2O1,0,0.25364783,15479 -140890,CCOC(=O)c1c(C)oc(NC(=O)COc2ccc(Cl)cc2C)c1C#N,0,0.46986738,4938 -140891,COc1ccc(CCC(=O)NC2=NCCS2)cc1OC,0,0.3018292,12043 -140892,O=S(=O)(c1ccc(NCCc2c[nH]c3ccccc23)nc1)N1CCOCC1,0,0.3645448,8669 -140893,CCC1CCCCN1P(=O)(c1ccc(C)o1)C(C)(C)C,0,0.2762107,13796 -140894,O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1,0,0.27298194,14031 -140898,O=C(COC(=O)C1=COCCO1)Nc1ccccc1Oc1ccccc1,0,0.14465612,25002 -140901,Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1,0,0.56485033,2758 -140907,Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12,0,0.7038386,902 -140909,CCN1CCN(/C=N/c2nc(C)cs2)CC1,0,0.20081683,19930 -140916,CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1,0,0.42489162,6237 -140919,COC1=C(OC)c2ccccc2C(C(=O)O)N/C1=C(/C)Nc1ccncc1,0,0.46158624,5177 -140920,O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.41347405,6646 -140923,O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCCCC1,0,0.09697755,28154 -140925,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.33381343,10160 -140927,Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.25872737,15102 -140929,O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1,0,0.47323227,4841 -140931,CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,0,0.17670178,22146 -140934,CCn1c(Sc2nc(C)nc3scc(-c4cccs4)c23)n[nH]c1=O,0,0.3779075,8074 -140937,O=C(Cn1nnc(-c2ccccc2)n1)OCc1csc(-c2ccccc2)n1,0,0.19992128,20020 -140939,Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)o1,0,0.3319508,10271 -140940,CC12CCC(c3c(C(=O)Nc4nccs4)nn(-c4ccccc4)c31)C2(C)C,0,0.4260509,6192 -140941,O=C(COc1ncnc2sccc12)N1CCc2ccccc2C1,0,0.24289595,16279 -140942,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C,0,0.37927496,8013 -140943,O=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1,0,0.04451723,29482 -140946,N#C/C(=C(/O)CN1CCOCC1)c1nc(-c2ccccc2)cs1,0,0.169883,22746 -140949,O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1,0,0.3264521,10578 -140951,Cn1nnnc1SCCOc1ccc(C#N)cc1,0,0.2729015,14038 -140954,CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1,0,0.17991266,21864 -140956,C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,0,0.19359195,20612 -140959,CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(Cc2ccco2)c1C,0,0.4170052,6519 -140961,Cc1nc(N2CCCC2)c2ccsc2n1,0,0.13521975,25747 -140964,O=C(NC1CCCCCCC1)C1=COCCO1,0,0.28388128,13246 -140968,O=C1CN(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c2ccccc2N1,0,0.19397555,20571 -140969,COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1,0,0.3188278,11036 -140970,Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C,0,0.41293305,6671 -140972,C=CCNc1ccc(F)c(F)c1N1CCCCCC1=O,0,0.15361816,24237 -140973,C=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1,0,0.13647291,25650 -140974,CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C,0,0.29664668,12339 -140981,Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C,0,0.09460107,28269 -140982,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,0,0.18030964,21827 -140983,c1cncc(CNC2=NCCC2)c1,0,0.23125932,17223 -140984,N#CNC1=NCN(Cc2ccccc2)CN1,0,0.12817892,26251 -140985,Cc1noc(C)c1COC(=O)CCC(=O)c1ccc(F)cc1,0,0.15902741,23713 -140986,N#C/C(=C1\CCCN1)c1nc2ccccc2c(=O)[nH]1,0,0.23675896,16772 -140991,CCOC(=O)C1=C(N)N(c2ccccc2Oc2ccccc2)C(=O)C1,0,0.37215132,8311 -140993,Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,0,0.35646844,9073 -140996,O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1,0,0.068079814,29136 -140999,CCOC(=O)C1CCN(C=Nc2cc(C)on2)CC1,0,0.2846206,13191 -141002,COc1cccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccccc2)c1,0,0.21468736,18668 -141003,Cc1ccc(-n2nc(-c3cccnc3)cc2C(=O)N2CCOCC2)c(C)c1,0,0.16837771,22873 -141006,C=C1C(C(=O)N2CCN(C)CC2)C1C(=O)N1CCN(C)CC1,0,0.18318808,21570 -141007,C=C(C)CN=c1scc(C)n1/N=C/c1ccco1,0,0.1681676,22889 -141008,CC(CCc1ccccc1)NC(=O)CSc1nccc(=O)[nH]1,0,0.13801722,25541 -141012,O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,0,0.42015585,6400 -141023,O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2,0,0.21594022,18560 -141024,O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1,0,0.17572713,22244 -141028,c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccco2)cc1,0,0.7521687,549 -141030,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccncc2)c(=O)n(C)c1=O,0,0.1770601,22114 -141031,Cc1nc2sccn2c1-c1nc(-c2cc3ccccc3o2)cs1,0,0.6614279,1313 -141032,NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccsc1,0,0.066958345,29160 -141034,Cc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1,0,0.6776561,1163 -141036,c1ccc(-n2nnnc2Sc2n[nH]c(-c3ccncc3)n2)cc1,0,0.4134109,6647 -141037,O=C(OCC(=O)N1CCCCC1)c1c[nH]c(=O)[nH]c1=O,0,0.0704454,29093 -141039,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1,0,0.2674861,14441 -141041,CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3sccc3C#N)[nH]c2c1,0,0.33975694,9851 -141043,Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1,0,0.26865375,14338 -141045,Cc1cc(NC(=O)COc2ncnc3sc(C)c(C)c23)no1,0,0.12734409,26305 -141046,CCc1nnc(NC(=O)Cn2ccc(C(F)(F)F)n2)s1,0,0.23521587,16908 -141049,O=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2,0,0.11542083,27123 -141050,Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1,0,0.3554337,9118 -141051,Cc1nc2ccc(Cl)cn2c1P(=S)(N1CCOCC1)N1CCOCC1,0,0.27031744,14214 -141055,O=C(CCC(=O)c1cccs1)OCC(=O)c1ccc(Cl)s1,0,0.08505098,28649 -141056,COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,0,0.31080994,11488 -141058,CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1,0,0.3515808,9304 -141059,O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.35108778,9319 -141061,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,0,0.1893344,21000 -141062,Cc1ccc(C)c(C(=O)CN2C(=O)CCC2=O)c1,0,0.1826712,21611 -141063,Cn1cccc1P(=O)(c1cccn1C)c1cccn1C,0,0.22949044,17390 -141064,CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1,0,0.10507119,27749 -141066,Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc3C2)cn1,0,0.23025712,17321 -141067,O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2,0,0.15098634,24455 -141068,O=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1,0,0.20111215,19904 -141074,Cc1oc(-c2ccccc2)nc1C(=O)Nc1nccs1,0,0.31816575,11071 -141075,O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2,0,0.7817024,376 -141078,O=S(=O)(Nc1ccc(N2CCOCC2)nn1)c1ccccc1,0,0.19617803,20353 -141079,O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12,0,0.24886294,15826 -141080,CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1,0,0.28636953,13069 -141081,Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1cccs1,0,0.23380856,17021 -141082,Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc3c(c2)CCC3)cc1,0,0.29328105,12546 -141084,Cc1cc(NC(=O)CSc2nnc(C(C)N(C)C)n2Cc2ccccc2)no1,0,0.11529343,27131 -141087,Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.38061973,7957 -141088,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2c(c1)CCC2,0,0.17893842,21960 -141091,COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC,0,0.56898075,2684 -141092,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C,0,0.28617772,13082 -141098,Cn1nc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c2ccccc2c1=O,0,0.50454205,3994 -141101,Cc1cc(NC(=O)COc2ccc3oc4ccccc4c3c2)no1,0,0.17415866,22360 -141104,O=C(COC(=O)c1ccc[nH]c1=O)c1ccc(Cl)s1,0,0.250005,15743 -141105,COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1,0,0.41749766,6498 -141109,O=C(C1=COCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.20416334,19616 -141111,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,0,0.15171899,24401 -141112,O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccccn1,0,0.1295392,26160 -141118,O=c1[nH]c(-c2ccncc2)nc2ccccc12,0,0.41561282,6568 -141119,CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1,0,0.16525911,23151 -141123,COc1ccc(Nc2nc(N)nc(SCc3nnc(C)s3)n2)cc1,0,0.34740943,9481 -141124,COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cnc4ccccc43)c2C)cc1,0,0.34527335,9569 -141126,N#CC(C(=O)c1ccco1)c1ccccn1,0,0.28632095,13075 -141129,COc1ccc2nc(NC3=NCCC3)sc2c1,0,0.4099341,6773 -141130,CCOC(=O)c1[nH]c(CSc2nnnn2-c2ccccc2C)c(C(=O)OCC)c1C,0,0.31393576,11312 -141131,O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1,0,0.21019594,19107 -141132,O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccco1,0,0.1979721,20196 -141134,Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1,0,0.081627846,28766 -141136,N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1,0,0.6506873,1434 -141139,COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1,0,0.34126118,9777 -141144,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC1=NCCS1,0,0.3705626,8380 -141146,Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1,0,0.51287776,3800 -141147,Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1,0,0.21619731,18532 -141152,Cc1cnc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cn1,0,0.31872928,11044 -141160,Cc1cc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(C)o1,0,0.1611573,23514 -141167,COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC,0,0.4165871,6540 -141168,CCn1nc(C(=O)OC2CCOC2=O)c2ccccc2c1=O,0,0.2477308,15914 -141173,Cn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc(=O)c2ccccc21,0,0.28781995,12947 -141174,Cc1nc2ccccn2c1-c1nnco1,0,0.23063849,17282 -141175,O=C(Cn1cnnn1)Nc1ccccc1Cc1ccccc1,0,0.20180412,19845 -141179,COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1,0,0.13867785,25497 -141180,CC(Cc1cccs1)NC(=O)NC1CCCCC1,0,0.17288436,22466 -141184,N=P(N1CCOCC1)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2,0,0.308011,11653 -141187,Cc1nc2ccc(-n3ccc(=O)cc3)cc2s1,0,0.2759646,13813 -141188,Cc1cc2nnc(SC3CCOC3=O)n2c2ccccc12,0,0.29316565,12553 -141189,O=C(CN1CCCCCC1=O)OCc1ncc(-c2ccccc2)o1,0,0.23122582,17228 -141193,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)CC1,0,0.14689915,24816 -141194,O=C(Oc1ccc2c(c1)OCO2)c1cccs1,0,0.22607455,17671 -141196,CNP1(NC)=Nc2nn(-c3ccccc3)c(N)c2C(c2ccccc2)=N1,0,0.5179475,3690 -141197,c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1,0,0.4410453,5769 -141198,Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1,0,0.22281043,17942 -141199,CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O,0,0.58600914,2368 -141201,O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2,0,0.15801252,23797 -141203,Cc1nn(-c2ccccc2)c2c1C(O)n1c(nc3ccccc31)S2,0,0.61990637,1850 -141204,O=c1[nH]c2ccccc2n1CCCSCCCn1c(=O)[nH]c2ccccc21,0,0.24362242,16223 -141207,Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,0,0.15172365,24399 -141208,Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1,0,0.29180756,12636 -141211,O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,0,0.21528484,18623 -141215,Cc1ccc2cccc(Oc3cnccn3)c2n1,0,0.4696746,4944 -141220,Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1,0,0.58932704,2316 -141222,CCOC(=O)C1CCCN(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1,0,0.16115287,23516 -141225,Cc1cc(C)n2nc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nc2n1,0,0.2885399,12890 -141228,COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O,0,0.50729513,3927 -141229,CC(C)CC1NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O,0,0.13634157,25658 -141230,Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12,0,0.41318348,6658 -141231,Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)Cc1ccccc1,0,0.33765864,9950 -141232,Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1,0,0.18439667,21458 -141233,Cc1cc(Oc2ccc(-c3ccccc3)cc2)n2ncnc2n1,0,0.45623714,5327 -141234,O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccco1,0,0.14332792,25110 -141236,O=c1[nH]c(-c2cccs2)nc2ccccc12,0,0.51474667,3756 -141238,COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1,0,0.71977603,774 -141240,O=C1OCCC1N1C(=O)c2ccccc2S1(=O)=O,0,0.26819223,14375 -141248,O=C1NC2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,0,0.25707048,15242 -141250,O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.5007938,4083 -141251,N#CC1=C(N)N2C(=C(C#N)C13CCCCC3)SC1CCCCC12O,0,0.17054674,22683 -141252,C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1,0,0.16280788,23359 -141254,CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N,0,0.72840583,702 -141259,Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1,0,0.25161344,15635 -141261,Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C,0,0.14647272,24851 -141263,CNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1,0,0.21599562,18549 -141266,c1n[nH]c(NC2=NCCC2)n1,0,0.22017616,18184 -141268,O=C(CCc1c[nH]c2ccccc12)NCC1CCCO1,0,0.23354486,17043 -141271,O=C(COn1nnc2ccccc21)NCC1CCCCC1,0,0.21447986,18688 -141274,O=C(Cn1ccccc1=O)c1cccs1,0,0.19559032,20410 -141279,NC1=C(c2ccc(F)cc2)C(=O)CS1,0,0.28364438,13268 -141284,Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1,0,0.30631012,11757 -141287,O=C(OCC(=O)N1CCCC1)c1cccs1,0,0.1336629,25868 -141289,CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O,0,0.11457468,27191 -141297,Cc1noc(C)c1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21103515,19015 -141298,CC(=O)CN1Cc2ccccc2/C1=N\C(=O)Nc1ccccc1,0,0.202338,19787 -141304,O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1,0,0.13020997,26113 -141312,CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.30687803,11725 -141314,CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1CCS(=O)(=O)C1,0,0.1513269,24426 -141317,Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1,0,0.28651026,13054 -141319,Cc1csc(SCC(=O)NC(=O)NCc2ccccc2)n1,0,0.15399934,24194 -141323,O=C(COC(=O)C1CCCN1C(=O)c1cccs1)c1ccccc1,0,0.1731142,22452 -141324,Cc1noc(C)c1CSc1nc2ccccc2s1,0,0.35502824,9136 -141326,O=C(Nc1nc(-c2ccncc2)cs1)c1ccco1,0,0.38760558,7682 -141328,Cc1nnsc1-c1nc2ccccc2[nH]1,0,0.4794311,4668 -141329,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1,0,0.29230922,12600 -141331,COc1cc2c(cc1OC)CN(Cc1nc3ccsc3c(=O)[nH]1)CC2,0,0.35977367,8904 -141334,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,0,0.15389568,24203 -141336,O=C(COc1nnnc2ccccc12)N1CCCc2ccccc21,0,0.22653879,17638 -141339,CCN(CC(=O)NCc1ccc(F)cc1)CC(O)COCc1cccc(OC)c1,0,0.34051925,9823 -141342,CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1,0,0.7046858,893 -141343,O=C1CCCN1CCCNc1ccc(S(=O)(=O)N2CCCCC2)cn1,0,0.15602246,23994 -141347,O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1,0,0.5873469,2343 -141348,COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1,0,0.30407178,11902 -141350,O=C(CSc1ccc(Cl)cc1)OCc1nnc(-c2ccccc2)o1,0,0.1223329,26674 -141353,Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1,0,0.22368786,17872 -141354,O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21,0,0.14917327,24625 -141355,Cc1noc(C)c1COc1cccc(C(=O)OCCOc2ccc(F)cc2)c1,0,0.6666347,1267 -141356,CCC1C(O)=C(c2ccccn2)C(=N)N1c1ccccc1,1,0.38861918,7635 -141357,CC1Cc2ccccc2N1C(=O)COc1cccc(-n2cnnn2)c1,0,0.17476399,22324 -141361,CCn1c2ccccc2c2nnc(SCC(=O)NCc3cccs3)nc21,0,0.18268262,21610 -141365,COC(=O)C1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)CC1,0,0.07951341,28843 -141367,CCNc1nc(NCC)n2c(SCC(=O)O)nnc2n1,0,0.06906955,29120 -141375,CC1Cc2ccccc2N1C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O,0,0.24401289,16189 -141376,CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccnc3)nc2o1,0,0.4534209,5412 -141377,Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1sccc1C#N,0,0.18661691,21259 -141379,O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCC1=CCCCC1,0,0.11478737,27172 -141380,O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,0,0.40586376,6929 -141384,Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl,0,0.37460923,8212 -141385,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,0,0.11760672,26975 -141390,Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1,0,0.25825346,15144 -141394,O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccccc2s1,0,0.43967846,5811 -141395,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2C2CCCCC2)cc1,0,0.23996302,16502 -141396,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1C,0,0.13587442,25690 -141397,CN(C)c1cccc(N=C2C=C(N3CCOCC3)CC(C)(C)C2)c1,0,0.21446155,18690 -141398,O=C(COC(=O)C1CCCC1)c1ccc(OC(F)F)cc1,0,0.22409536,17837 -141400,O=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1,0,0.1861698,21299 -141401,CC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)c(C)c(Cl)c3n2)CC1,0,0.26008338,15005 -141402,Cc1ccccc1SCC(=O)NC1CCOC1=O,0,0.18826547,21092 -141403,O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.06752765,29144 -141404,O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1ccc2c(c1)CCC2,0,0.15717879,23889 -141411,CCOC(=O)C1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,0,0.26865134,14339 -141415,CC(NC(=O)Cn1cnnn1)C12CC3CC(CC(C3)C1)C2,0,0.23376963,17023 -141416,Cc1noc(C)c1CSc1ncnc2ccccc12,0,0.3832484,7853 -141418,CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CC2)c1,0,0.35939884,8933 -141420,Nc1cc(-c2ccco2)no1,0,0.23512278,16915 -141422,N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1-c1ccccc1,0,0.66924965,1234 -141423,CC1CCCCC1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O,0,0.20883684,19215 -141431,CCc1cc2c(=O)c(-c3ccon3)c(N)oc2cc1OC,0,0.5986113,2165 -141432,O=C(NCc1ccc2c(c1)OCO2)c1ccccn1,0,0.23668016,16782 -141444,CC1CN=C(NCc2ccncc2)S1,0,0.085627615,28625 -141446,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,0,0.29633522,12365 -141447,Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1,0,0.2769906,13744 -141448,Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1Cc1cccs1,0,0.34973174,9376 -141449,COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1,0,0.28025195,13497 -141451,Cc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccccc1,0,0.387228,7694 -141455,Nc1ncnc2c1ncn2C1CCC(CO)C(O)C1,0,0.15649101,23952 -141456,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Oc1ccc2c(c1)OCO2,0,0.43612835,5907 -141458,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2,0,0.2615056,14906 -141459,CCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2,0,0.3205538,10924 -141462,O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4s3)o2)c1)N1CCOCC1,0,0.26773167,14417 -141466,CC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O,0,0.15913744,23703 -141473,O=C1C2CC=CCC2C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0,0.08757028,28550 -141478,COc1ccccc1CNC(=O)CSc1nc(-c2ccccc2)cn1N,0,0.21034612,19089 -141482,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.1246423,26509 -141483,Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,0,0.5708572,2657 -141484,CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C,0,0.28980276,12782 -141486,Cc1cc(C)n2c(SCC(=O)Nc3cc(C)on3)nnc2n1,0,0.04636324,29472 -141489,O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NC(=O)NCc1ccco1,0,0.14583695,24903 -141490,O=C(COc1ccccc1O)c1cccs1,0,0.58318967,2419 -141492,NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.3799614,7983 -141493,O=C(COC(=O)Cc1ccsc1)NC1CCCCCC1,0,0.12998056,26132 -141495,O=C(C1COc2ccccc2O1)N1CCc2ccccc21,0,0.33014667,10352 -141496,Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,0,0.21580309,18573 -141497,Cc1nnc(NCc2ccncc2)c2ccccc12,0,0.29510808,12430 -141501,CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1,0,0.20703113,19349 -141505,COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1,0,0.32813117,10481 -141506,CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(=O)(=O)N(C)C)ccc21,0,0.58460134,2387 -141511,CCCc1cc(=O)[nH]c(SCc2cc(C(=O)OC)c(C)o2)n1,0,0.14934258,24609 -141512,Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCCO2,0,0.40765673,6873 -141516,O=C(CSc1n[nH]c(-c2ccncc2)n1)NC1CCS(=O)(=O)C1,0,0.10413025,27798 -141518,CC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C,0,0.31679952,11144 -141522,O=c1cc(Cn2nnc(-c3ccc(Cl)cc3)n2)nc2sccn12,0,0.20308428,19719 -141523,CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21,0,0.52522355,3522 -141524,O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1,0,0.62394845,1785 -141528,N#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1,0,0.2375778,16712 -141529,CCOC(=O)c1ccc(CC(=O)c2oc3cc(O)ccc3c2C)o1,0,0.52584153,3508 -141538,CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3c(c2)OCO3)c1C,0,0.4627995,5137 -141541,CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1,0,0.18054433,21804 -141543,O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCCC1,0,0.10622014,27681 -141545,CCc1nnc2n1N=C(c1ccc(-c3cc(Cl)ccc3Cl)o1)CS2,0,0.8050979,261 -141546,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1CC1CCCO1,0,0.16748817,22955 -141547,CCn1c2ccccc2c2cc(NC(=O)COC(=O)C3CCC(=O)N3)ccc21,0,0.19159026,20813 -141548,O=C(Cc1ccc(F)cc1)OCC(=O)c1cc2ccccc2o1,0,0.27263442,14061 -141549,CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C,0,0.25634083,15299 -141550,Cc1cc(NC(c2cccnc2)c2ccc3cccnc3c2O)no1,1,0.645256,1494 -141556,CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccco2)o1,0,0.5225067,3584 -141558,CC(C)CCn1c(=O)c2ccccc2n2c(CN(C)Cc3ccccc3)nnc12,0,0.21857443,18338 -141561,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccccn2)n1,0,0.16369987,23272 -141571,CN(C1CCS(=O)(=O)C1)S(=O)C12CC3CC(CC(C3)C1)C2,0,0.29866195,12231 -141584,CN1CC(=O)NC1=NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1,0,0.25580958,15329 -141586,CC(=O)c1c(C)[nH]c(C(=O)OC2CCCCC2=O)c1C,0,0.28905007,12857 -141587,Clc1ccc(-n2nnnc2SCc2c(-c3ccccc3)nc3sccn23)cc1,0,0.2929882,12564 -141589,O=C(CCCSc1nc2ccccc2[nH]1)NC1=NCCS1,0,0.14938447,24603 -141591,O=C(NCc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccs1,0,0.38321826,7855 -141593,c1nnc(NC2=NCCCCC2)s1,0,0.2416434,16367 -141594,CCOC(=O)c1c(NC(=O)COc2ncnc3sccc23)sc2c1CCC2,0,0.33505204,10098 -141595,O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,0,0.20444928,19594 -141601,O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1,0,0.20957181,19159 -141605,COc1cc(-c2nnc(Cn3cc(C(F)(F)F)ccc3=O)o2)cc(OC)c1OC,0,0.40304726,7045 -141608,CCn1cnc2c1c(=O)n(Cc1csc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1,0,0.34164858,9757 -141611,O=c1[nH]n(-c2ncnc3c2cnn3-c2ccccc2)c(=O)c2ccccc12,0,0.4517098,5467 -141612,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1,0,0.21006626,19118 -141615,CC1CCC2(CC1)NC(=O)N(Cc1nc(-c3ccccc3)no1)C2=O,0,0.10457822,27775 -141616,COCC(C)n1c(COc2ccccc2F)nnc1SCc1c(C)noc1C,0,0.25166792,15630 -141619,COc1ccc(-c2noc(C)c2-c2ccc3ccccc3n2)c(O)c1,1,0.60644853,2054 -141620,COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3csc(C)n3)nnc12,0,0.19963619,20040 -141621,CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1,0,0.30204263,12031 -141623,O=C1CN(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1,0,0.18980743,20962 -141626,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCCC1,0,0.24378237,16211 -141627,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1,0,0.14892957,24646 -141629,O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,0,0.3927033,7446 -141630,CCCCn1c(=O)n(CC(O)c2ccccc2)c(=O)c2c1ncn2C1CCCC1,0,0.3088817,11597 -141636,c1ccc(C2C3=C(CCCC3)Nc3ncnn32)cc1,0,0.24934784,15799 -141637,COc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1,0,0.100544535,27978 -141638,COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(NC(=O)c2ccco2)c1OC,0,0.16268218,23366 -141639,CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21,1,0.6023218,2108 -141640,O=C(NC(NC(=O)c1ccco1)c1ccccc1)c1ccco1,0,0.21697932,18469 -141643,O=P1(O)C=C(c2ccccc2)NC(c2ccccc2)=C1,0,0.51967615,3657 -141650,O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnccn1,0,0.22211151,18019 -141654,Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C,0,0.17177753,22573 -141659,CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O,0,0.43433037,5961 -141660,N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1,0,0.35997295,8891 -141664,CC(C)Cn1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc21,0,0.21799006,18384 -141665,Cc1nc2ccccn2c1P(=O)(N1CCCCC1)N1CCCCC1,0,0.26672962,14507 -141667,N#CC1=C2C=CC=CN2CC1=O,0,0.22514932,17749 -141670,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1,0,0.12581973,26423 -141679,O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1ccco1,0,0.21588111,18568 -141680,c1cncc(-c2nc(-c3ccco3)cs2)c1,0,0.3742726,8228 -141682,C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,0,0.3438079,9633 -141683,O=C(Cc1cn2ccsc2n1)OCc1ccccc1,0,0.13871355,25493 -141684,O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O,0,0.09823236,28096 -141688,Cc1cc(-n2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)no1,0,0.43489596,5949 -141689,Cc1cc(C)c(C#N)c(=N)o1,0,0.3629379,8776 -141691,O=C(CNC(=O)c1ccco1)NCCCc1ccccc1,0,0.14882664,24653 -141695,O=C(NCC1CCCO1)c1cccc(-n2cnnn2)c1,0,0.181749,21688 -141696,O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.20310888,19709 -141700,Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccco1,0,0.4275925,6148 -141703,Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21,0,0.44093317,5776 -141704,CN(CC(O)COCc1cccs1)C1CCCCC1,0,0.2678429,14409 -141707,O=c1oc2ccccc2c(O)c1C=NCc1ccccn1,0,0.47179645,4884 -141709,Clc1ccccc1COc1ccccc1-c1nnco1,0,0.28669497,13040 -141714,Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1,0,0.2513681,15651 -141715,CC1(C)CC(=O)NC=C(c2ccccc2)C1,0,0.116429634,27057 -141716,O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1,0,0.45566556,5342 -141717,Cc1cc(C(=O)COc2cccc3cccnc23)c(C)n1C,0,0.59834,2168 -141719,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C,1,0.12973236,26147 -141724,CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C)on2)c1C,0,0.09678369,28165 -141726,COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C,0,0.30450997,11864 -141727,COc1cc(CCC(=O)OCc2nnc(-c3ccccc3)o2)cc(OC)c1OC,0,0.26252624,14814 -141731,O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1,0,0.25922254,15063 -141734,Cn1c(SCc2nnc3n2CCCCC3)nc2ccccc21,0,0.20079996,19932 -141735,Cn1c(N)c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(=O)n(C)c1=O,0,0.1297319,26148 -141736,Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)o1,0,0.34422565,9617 -141737,COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccco2)cc1OC,0,0.25949624,15052 -141740,O=C(Cn1cnc2ccccc2c1=O)c1c[nH]c2ccccc12,0,0.34265804,9691 -141743,Cc1nc2sccn2c1P(c1c(C)nc2sccn12)c1c(C)nc2sccn12,0,0.49923882,4120 -141746,COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1,0,0.17677318,22141 -141752,COc1ccc(CNC(=O)C2CSCCS2)cc1,0,0.22673993,17624 -141755,N#CC1=C(N)N(c2ccccc2Sc2ccccc2)C(=O)C1,0,0.5400419,3212 -141758,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1c(C)noc1C,0,0.16795158,22907 -141759,COc1ccc(-c2cc(=O)c3ccccc3s2)cc1,0,0.5961235,2198 -141763,Cc1noc(C)c1COC(=O)C1(c2cccc(F)c2)CCCC1,0,0.27026606,14220 -141767,CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1,0,0.6171012,1896 -141774,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2c2nc3ccccc3s2)cc1,0,0.4168674,6524 -141776,Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C,0,0.3396554,9855 -141778,O=C(OC1CCOC1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.18975642,20965 -141780,Cn1cccc1C(=S)N=P(C1CCCCC1)(N1CCOCC1)N1CCOCC1,0,0.21129987,18995 -141781,O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccc2oc1=O,0,0.54966193,3025 -141784,CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2,0,0.18052794,21805 -141785,COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1,0,0.7549502,537 -141788,Cc1ccc(NC(=O)COC(=O)C2CC2C)c(S(=O)(=O)N2CCCCC2)c1,0,0.1492476,24618 -141794,Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1,0,0.09215309,28376 -141799,COc1cc(OC)nc(NC(=O)COC(=O)C2CCCCC2)n1,0,0.17732868,22094 -141801,COC(=O)c1cc(COC(=O)c2ccc3ccccc3n2)oc1C,0,0.44724745,5587 -141802,Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1,0,0.23624744,16818 -141803,Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C(N)=O,0,0.07180043,29055 -141806,O=C(c1ccccc1)N(CCN1CCOCC1)C1(C(=O)Nc2ccccc2)CCCCC1,0,0.18057077,21800 -141807,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccncc1,0,0.14756027,24760 -141810,COc1cc(C(=O)Oc2ccccc2)ccc1OCc1c(C)noc1C,0,0.50697887,3935 -141811,COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O,0,0.24556436,16076 -141813,O=C(OCC(=O)N1CCOCC1)c1ccc[nH]c1=O,0,0.07080444,29085 -141817,CC(c1nnc(SCn2nnc3ccccc3c2=O)n1-c1ccc(Cl)cc1)N(C)C,0,0.11896202,26894 -141818,C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1,0,0.12584524,26421 -141819,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CC1,0,0.20097438,19914 -141822,Cc1noc(C)c1CSc1nc2ccccc2n1CCc1ccccc1,0,0.47937515,4672 -141823,O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1,0,0.45265207,5439 -141825,O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)OCCO2,0,0.15960209,23662 -141828,CC(C)(C)c1cnnn1-c1ccc(-c2csc(N)n2)cc1,0,0.5139697,3775 -141830,Cc1c(NC(=O)CN2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C,0,0.20492698,19550 -141832,O=C1CN(C(=O)OCc2ccccc2)c2ccccc2N1,0,0.24828668,15874 -141833,Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccn2)n1,0,0.5315833,3376 -141834,O=C1CCCC(=NCc2ccco2)C1,0,0.28288245,13330 -141835,O=C(COC(=O)c1ccc[nH]c1=O)NC1CCCC1,0,0.105262876,27737 -141839,O=C(Nc1ccc(Cc2ccncc2)cc1)C1CC1,0,0.14089532,25300 -141840,Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1,0,0.24323164,16260 -141842,Fc1ccc(-c2nnc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)o2)cc1,0,0.15385132,24207 -141848,O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(-c2ccccc2)o1,0,0.09231458,28367 -141853,c1ccc(NC(=NCc2ccco2)c2ccccc2)cc1,0,0.4164546,6545 -141856,Cc1cc(C)n(-c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)n1,0,0.20613913,19430 -141858,O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1,0,0.19183293,20781 -141863,Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)o1,0,0.27498272,13885 -141866,Cc1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1,0,0.32279563,10793 -141871,c1ccc2c(c1)C(=Nn1cnnc1)c1ccccc1-2,0,0.41087225,6747 -141872,COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1,0,0.08317674,28715 -141873,Cc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1,0,0.16945937,22774 -141874,CCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21,0,0.58321023,2418 -141875,O=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1,0,0.076735646,28930 -141883,O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2ccccc2n1,0,0.48492327,4516 -141884,Cc1c(NC(=O)CCC2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.21523455,18625 -141885,c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1,0,0.5993813,2150 -141889,CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCCC2)C1=O,0,0.20125625,19896 -141890,O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2,0,0.34387258,9631 -141893,COc1ccc(C2(C(F)(F)F)NC(=O)N(C)C(=O)N2C)cc1,0,0.22234069,17993 -141895,CCn1c(=S)sc2nc(C)sc21,0,0.36843354,8486 -141897,CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12,0,0.12592207,26415 -141899,CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21,0,0.2093745,19177 -141900,COc1cc2c(cc1OC)C1(NCC2)C(=O)Nc2ccccc21,0,0.6112363,1978 -141902,Cn1ccnc1C(O)(c1nnc(-c2ccccc2)o1)C(F)(F)F,0,0.19477569,20498 -141903,O=C(OCn1nnc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1cccnc1,0,0.3793344,8010 -141905,CCCn1nnc(NCc2ccc(OCc3cccs3)c(OC)c2)n1,0,0.38790807,7664 -141906,O=C(CSc1nnc2sc3ccccc3n12)c1ccco1,0,0.20232905,19790 -141908,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1,0,0.2213993,18090 -141911,Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1,0,0.4049539,6973 -141912,O=c1nc2n(c3ncccc13)CCC2,0,0.1718959,22565 -141913,CCCN1C2=NS(=O)(=O)CCN2c2ccccc21,0,0.14046526,25340 -141922,O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)c2ccccc2o1,0,0.24638705,16023 -141932,O=C(c1cnn(-c2nc3ccccc3s2)c1)c1ccccc1O,0,0.5929555,2248 -141938,Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1,0,0.19814263,20185 -141939,O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1,0,0.407162,6891 -141940,O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O,0,0.16106236,23526 -141942,CCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)n[nH]c1=O,0,0.39207804,7473 -141944,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,0,0.23606959,16834 -141947,O=C(CSc1nnc2ccccn12)NC(=O)NC1CCCCC1,0,0.18171838,21692 -141948,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,0,0.2857711,13104 -141949,Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1,0,0.23937763,16547 -141950,O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12,0,0.36667302,8566 -141952,O=C(Cn1cnc2ccccc21)OCC(=O)N1CCc2ccccc2C1,0,0.25916567,15072 -141956,CC(C)CC1(C)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O,0,0.14469823,24999 -141957,COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1,0,0.4906565,4374 -141963,O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2,0,0.08564759,28622 -141966,CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nccs1)(C3)C2,0,0.21787338,18394 -141967,O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1,0,0.15794258,23804 -141970,Cc1cc(C)n(-c2ccc(C(=O)N3CCc4ccccc43)cc2)n1,0,0.25774768,15190 -141976,Cc1sc2nc(C(C)Nc3ccccc3N3CCOCC3)[nH]c(=O)c2c1C,0,0.43105364,6047 -141981,O=C1N2c3ccccc3CCc3cccc(c32)C1(O)C(F)(F)F,0,0.5014984,4061 -141983,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)no1,0,0.19758509,20224 -141987,Cc1cc(NC(=O)c2cncc(Br)c2)n(-c2ccccn2)n1,0,0.41824692,6464 -141988,Cc1noc(C)c1COC(=O)c1cc2c3ccccc3n(C)c2s1,0,0.5614026,2815 -141991,O=C(Nn1cnnc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,0,0.15886693,23725 -142000,CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC,0,0.31668147,11150 -142002,CCCCP(=O)(c1ccccn1)c1ccccn1,0,0.2871189,13003 -142003,O=C(CC1Sc2ccccc2NC1=O)OCC(=O)N1CCc2ccccc21,0,0.16596882,23080 -142005,Cc1ccc(P(=O)(OCCN2CCOCC2)C(C)(C)C)o1,0,0.24088366,16429 -142006,CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=N1,0,0.23774523,16700 -142007,Cc1csc(=O)n1CC(=O)OCc1cccc2ccccc12,0,0.19489199,20487 -142008,Cc1csc(OCc2ccc(C#N)cc2)n1,0,0.23994419,16505 -142012,O=C(OCc1c(Cl)nc2sccn12)c1cc2c(s1)CCCC2,0,0.47098762,4906 -142013,O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC1CC1,0,0.08556747,28627 -142014,Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C,0,0.33631414,10039 -142019,O=C(NC1CCCCC1)Sc1ccc(Cl)cc1,0,0.31856918,11056 -142020,Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccco2)C1,0,0.35628453,9084 -142023,Cc1cc(NC(=O)CC2CCCC2)n(-c2nc3ccccc3[nH]2)n1,0,0.47613308,4762 -142025,CCCCn1c(=O)n(C)c(=O)c2c(C(F)(F)F)cc(-c3ccncc3)nc21,0,0.37075272,8373 -142031,CC(C)CC1(C)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O,0,0.14372727,25075 -142032,O=C(NCc1ccco1)c1ccc(OCC2CCCO2)cc1,0,0.28485602,13169 -142033,CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)o1)N(C)C,0,0.18414286,21488 -142039,Cc1ccc2c(CC(=O)OCn3nnc4ccccc4c3=O)coc2c1,0,0.35479236,9155 -142043,CCN=C1Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC,0,0.43576488,5921 -142045,COc1ccc(CCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1OC,0,0.31242353,11394 -142046,COc1cc(C(=O)NC2=NCCS2)ccc1OCc1c(C)noc1C,0,0.35703516,9045 -142049,O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1,0,0.14906922,24636 -142050,N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1,0,0.67538255,1184 -142051,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnc4n3CCC4)cc2)cc1,0,0.3685687,8477 -142058,c1ccc2[nH]c(NC3=NCCC3)nc2c1,0,0.42219654,6335 -142060,Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1,0,0.6122983,1961 -142063,Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1,0,0.47916502,4679 -142064,OC(CNCCc1ccc(Cl)cc1)COCc1ccco1,0,0.33183777,10279 -142066,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1,0,0.0792322,28856 -142067,Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1,0,0.40120232,7112 -142068,O=C(NC1=NCCS1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.52381617,3556 -142069,CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2,0,0.22598504,17680 -142075,CSCCC(NC(=O)C1CC1)c1nc2ccccc2[nH]1,0,0.117543004,26980 -142078,COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C,0,0.23678714,16770 -142079,CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21,0,0.15351142,24248 -142080,c1ccc2[nH]c(SCc3ccc(-c4nnco4)cc3)nc2c1,0,0.15484446,24104 -142082,Cc1cc(C(=O)COC(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.3319624,10270 -142085,CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21,0,0.18382178,21521 -142086,COc1ccc2c(-c3cccnc3)cc(=O)[nH]c2c1,0,0.35162482,9303 -142091,O=C(c1cc2c(s1)CCC2)N1C(=O)c2ccccc2S1(=O)=O,0,0.2527214,15534 -142092,CC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)on1,0,0.19936891,20059 -142096,O=C(COC(=O)C1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.14403366,25047 -142101,O=C(OCC(=O)N1CCCCCC1)c1cccs1,0,0.1336629,25869 -142108,Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,0,0.23025258,17323 -142110,Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1,0,0.35587353,9099 -142111,N#CC1(c2nc3ccccc3[nH]2)CC1c1ccc2c(c1)OCO2,0,0.43735805,5871 -142116,COc1ccc(CNCC(O)COCc2cccs2)cc1,0,0.3061838,11760 -142120,Cc1cc(NC(=O)NC2CCCN2S(=O)(=O)c2ccc(Cl)cc2)no1,0,0.15684228,23919 -142123,Cc1cc(C(=O)COC(=O)C2COc3ccccc3O2)c(C)n1CC1CCCO1,0,0.22777542,17535 -142124,Cc1ccccc1N=C1Nc2ccccc2CS1,0,0.5035808,4016 -142129,CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O,0,0.06515162,29206 -142131,O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccccc2)nn1-c1ccccc1,0,0.37397143,8236 -142132,O=C(CN1C(=O)CCC1=O)Nc1ccc2c3c(cccc13)CC2,0,0.18876936,21046 -142136,CCCCN(C(=O)CN1C(=O)C2CC=CCC2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O,0,0.06105539,29294 -142138,CC(=O)c1ccc(OCC(O)CN(C)Cc2cccs2)cc1,0,0.27090326,14174 -142142,Cn1c(/C(C#N)=C(\O)COc2ccc3ccccc3c2)nc2ccccc21,0,0.65482265,1380 -142143,O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12,0,0.15053163,24503 -142146,O=C(CCCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1,0,0.23799625,16677 -142147,O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,0,0.11683907,27031 -142148,Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1,0,0.30521,11830 -142150,O=C(OCn1nnc2ccccc2c1=O)c1ccc2c(=O)n3c(nc2c1)CCC3,0,0.20228101,19797 -142151,CCn1c2ccccc2c2cc(C3N=C(N)Nc4nc5ccccc5n43)ccc21,0,0.81557167,225 -142152,CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1,0,0.15142015,24419 -142162,Cc1noc(C)c1COC(=O)CCCc1c[nH]c2ccccc12,0,0.32317686,10771 -142165,Cc1nn2cc(-c3ccc(-c4ccccc4)cc3)nc2s1,0,0.60317475,2096 -142167,CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C1,0,0.08664774,28591 -142171,Cc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C,0,0.25750285,15206 -142172,O=C1N=C(N2CCOCC2)CS1,0,0.21457577,18678 -142177,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1,1,0.61593217,1907 -142178,O=C(NCc1ccccc1)c1cccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,0,0.14525346,24955 -142183,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-],0,0.52103066,3615 -142185,COc1ccc2c(c1)SC1=NCCS(=O)(=O)N12,0,0.37475136,8204 -142188,O=C1OCCC1Sc1ncnc2sc3c(c12)CCC3,0,0.51680034,3713 -142189,O=C(NCCc1ccco1)c1nn(Cc2ccccc2)c(=O)c2ccccc12,0,0.43075562,6055 -142192,c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21,0,0.44578266,5632 -142193,CC1CCCCC1NC(=O)Cn1cnc2ccccc2c1=O,0,0.15522219,24070 -142199,CCOC(=O)c1cc2cc(-c3c(C(=O)OCC)oc4cc(O)cc(O)c4c3=O)ccc2o1,0,0.24622315,16030 -142205,O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCCO2,0,0.0705158,29092 -142209,O=C(COc1ccc(-n2cnnn2)cc1)NCCc1ccc(F)cc1,0,0.19675167,20294 -142210,Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1,0,0.19498003,20475 -142211,Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1,0,0.27083364,14179 -142214,O=S(=O)(CCc1ccccc1)/N=C/c1cccs1,0,0.40867114,6829 -142216,CN(C)C(CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccco1,0,0.15846646,23763 -142217,CN(C)C(CNc1nnnn1-c1ccccc1)c1ccco1,0,0.24818331,15878 -142218,CCOC(=O)NC1(NC2CCCCC2)Oc2ccccc2O1,0,0.2542263,15445 -142219,O=C(NCN1CCc2ccccc2C1)c1cnccn1,0,0.23293707,17095 -142221,COC(=O)N/C(C)=C1/NC(=O)c2ccccc2C(c2ccccc2)N1,0,0.46408278,5091 -142223,CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O,0,0.25760943,15198 -142224,COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1Cl,0,0.14121464,25274 -142234,O=C(Cc1c(F)c(F)c(F)c(F)c1F)OC12CC3CC(C1)C(=O)C(C3)C2,0,0.33517572,10089 -142240,Cc1cnc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,0,0.095899686,28213 -142248,Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnco3)cc2)cc1,0,0.36237898,8808 -142252,N#C/C(=C1\CCCN1)c1ccc2ccccc2n1,0,0.46483544,5071 -142253,C1=C(CCNc2nnnn2-c2ccccc2)CCCC1,0,0.17293423,22462 -142254,OC(c1cccs1)c1nccc2ccccc12,0,0.4421641,5738 -142260,O=C(c1cnccn1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.17056303,22681 -142263,O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc(-c2ccncc2)o1,0,0.2170432,18464 -142269,CCOC(=O)C(C(C)=O)=C1SC2CS(=O)(=O)CC2S1,0,0.09951934,28029 -142270,O=C(NCCc1c[nH]c2ccccc12)c1c(Cl)nc2sccn12,0,0.4139154,6629 -142273,CCCn1nc2ccccc2c1P(=O)(N1CCOCC1)N1CCOCC1,0,0.1317398,26013 -142280,Cc1csc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1,0,0.17299892,22458 -142282,COC(=O)CCN(C(=O)C1C2CC3CC(C2)CC1C3)c1ccccn1,0,0.106395215,27673 -142283,COc1ccc(C(CNC(=O)c2ccc(-n3cnnn3)cc2)N2CCOCC2)cc1,0,0.19500947,20470 -142284,O=c1c2ccccc2nc2c3ccccc3c3nncn3n12,0,0.21188039,18942 -142285,Cc1cc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)no1,0,0.07927768,28853 -142290,Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O,0,0.5253458,3519 -142291,Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1ccc2c(c1)OCCO2,0,0.27638674,13782 -142292,Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,0,0.37046474,8383 -142293,O=c1[nH]nc(Sc2ncnc3sccc23)n1CCc1ccccc1,0,0.41207016,6706 -142294,CN(Cc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1,0,0.13631508,25659 -142298,O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCOCC1,0,0.13134812,26043 -142299,c1cc2c(cc1-c1cnc3n1CCC3)OCCO2,0,0.23414291,16999 -142300,Cc1ccc(-c2csc3n[nH]c(=S)n23)cc1,0,0.32376033,10723 -142302,Nn1c(SCc2cn3ccsc3n2)nnc1-c1ccncc1,0,0.12918644,26186 -142308,Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)coc2c1,0,0.33906046,9882 -142311,Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1,0,0.27464744,13905 -142312,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1,0,0.2322571,17159 -142313,CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O,0,0.5438916,3136 -142314,Cc1noc(C)c1CSCC(=O)NC1=NCCS1,0,0.13679536,25627 -142315,COCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2)c1C,0,0.17652042,22167 -142319,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCC(Cc2ccccc2)CC1,0,0.16241129,23390 -142324,COc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1,0,0.25713676,15235 -142327,O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccco1,0,0.29843032,12244 -142328,Cc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1,0,0.16961464,22763 -142332,O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,0,0.404602,6993 -142334,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1,0,0.15015694,24533 -142336,CC(=O)NC(CC(=O)NCC(c1ccco1)N(C)C)c1ccccc1,0,0.17113523,22639 -142338,CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC,0,0.33368656,10168 -142339,COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,0,0.5356189,3302 -142343,Cc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1,0,0.29536322,12418 -142344,O=C(NCC1COc2ccccc2O1)Nc1ccccc1F,0,0.18762751,21157 -142346,O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1,0,0.33956203,9860 -142354,Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3,1,0.4345695,5957 -142355,O=C(OCn1nnc2ccccc2c1=O)C1CCCCC1,0,0.16305825,23327 -142357,CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O,0,0.2112699,18997 -142358,O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc2c(c1)OCCO2,0,0.20775314,19297 -142362,Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1C1CC1,0,0.28085384,13464 -142365,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,0,0.12039548,26794 -142366,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)CCC(=O)c2cccs2)n1,0,0.16361007,23278 -142368,Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1,0,0.23069641,17275 -142374,O=c1[nH]c(SCC2CCCCO2)nc2ccccc12,0,0.120838016,26770 -142375,Cc1cc2oc(=O)cc(COC(=O)Cn3cnnn3)c2cc1C(C)C,0,0.34472814,9595 -142377,O=C(c1cccc(-n2cnnn2)c1)N1CC=C(c2ccccc2)CC1,0,0.25274843,15533 -142378,Cc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1,0,0.19874772,20126 -142379,Cc1ccc(C(=O)OC2CCOC2=O)cc1NC(=O)c1ccco1,0,0.2773472,13714 -142380,O=C(NCc1ccccn1)c1n[nH]c2ccccc12,0,0.29541615,12414 -142381,c1ccc(N=P(N2CCOCC2)(N2CCOCC2)N2CCOCC2)cc1,0,0.26330045,14747 -142388,Cc1nonc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,0,0.2546908,15406 -142390,CC1=CCP(=O)(c2ccccc2)C1,0,0.32766253,10511 -142392,c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,0,0.20269828,19753 -142393,O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1,0,0.23055165,17295 -142395,O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1,0,0.2016091,19863 -142399,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cn2ccsc2n1,0,0.19495694,20477 -142404,Cn1c(N)c(C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)n(C)c1=O,0,0.061766688,29275 -142405,O=C(COC(=O)c1cccc(C(=O)OCC(=O)NC2CCCCC2)n1)NC1CCCCC1,0,0.05621467,29371 -142411,c1coc(-c2nnc(NC3=NCCC3)o2)c1,0,0.23902464,16577 -142415,COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1,0,0.4655459,5047 -142417,Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)o1,0,0.1426278,25167 -142418,Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccc2c(c1)OCO2,0,0.31372705,11328 -142420,c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1,0,0.37733796,8093 -142421,O=C1CC(c2cccc(Oc3ccccc3)c2)NC(=O)N1,0,0.26486495,14635 -142424,O=S(=O)(c1cccc(-c2nnco2)c1)N1CCCC1,0,0.1825717,21622 -142425,O=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12,0,0.15144297,24418 -142428,Cc1cc(C)n(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)n1,0,0.32244125,10806 -142429,CC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C,0,0.36069795,8868 -142431,CC(O)c1nc2ccccc2n1Cc1nnc(-c2ccc(Cl)cc2)o1,0,0.3512312,9313 -142438,Cc1ccc2c(CC(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)coc2c1,0,0.2776766,13684 -142439,COc1ccc(-c2cc3n(n2)CCc2nc4ccccc4n2-3)cc1,0,0.66271865,1302 -142442,Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1,0,0.62060845,1838 -142446,Cc1nnc(SCc2cn3ccsc3n2)n(N)c1=O,0,0.16151983,23474 -142449,CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3,0,0.31352195,11335 -142450,CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1,0,0.30274227,11979 -142452,O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2,0,0.2923661,12598 -142454,O=C(NC12CC3CC(CC(C3)C1)C2)C1=COCCO1,0,0.2869762,13012 -142455,Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1,0,0.356186,9086 -142458,O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.45520964,5360 -142459,O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1,0,0.18346232,21553 -142464,Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1,0,0.15204863,24364 -142468,O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC1,0,0.24683778,15987 -142469,c1ccc(-n2c(Cc3cn4ccsc4n3)nnc2N2CCOCC2)cc1,0,0.13338763,25899 -142470,O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.25615737,15314 -142474,CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4c(C)noc4C)cc3C2=O)cc1,0,0.510754,3849 -142476,O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1,0,0.33176535,10288 -142477,Cc1noc(NS(=O)(=O)c2ccc(N3CC(O)=C(c4ccccc4)C3=N)cc2)c1C,0,0.35936946,8936 -142478,CSC(=NCc1cccnc1)NS(=O)(=O)c1cccs1,0,0.27625665,13792 -142481,COc1ccc(C2=C(c3ccc(OC)cc3)N3CCS(=O)(=O)N=C3S2)cc1,0,0.48121127,4630 -142490,CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O,0,0.21190305,18940 -142491,O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.112086006,27349 -142493,Cc1cc(C)n2c(SCC(=O)NCc3ccco3)nnc2n1,0,0.15875106,23734 -142496,O=c1[nH]c(CSc2nc3ccccc3o2)nc2c1cnn2-c1ccccc1,0,0.37077397,8370 -142499,c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1,0,0.31941125,10994 -142501,Cn1cccc1C(=O)OCc1cc(Cl)cc2c1OCOC2,0,0.2670587,14477 -142503,Cc1nnc(NC2=NCCC2)o1,0,0.190751,20875 -142505,c1ccc(OCCOc2ccccc2-c2nnco2)cc1,0,0.25980142,15025 -142510,O=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2,0,0.18387024,21516 -142511,COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CC(C)OC(C)C2)C1=O,0,0.11982467,26834 -142515,CCOC(=O)c1nc(S(C)(=O)=O)ncc1N1CCOCC1,0,0.29428717,12489 -142516,O=S1(=O)CCC(SCc2nc3sccn3c2Br)C1,0,0.18495406,21411 -142518,Clc1nc2sccn2c1/C=N/n1cnc2ccccc21,0,0.4067431,6899 -142519,CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1,0,0.777069,396 -142525,CCOC(=O)c1c(C)noc1CP(=O)(c1ccccc1)c1ccccc1,0,0.2690855,14306 -142528,O=S1(=O)CCN2C(Cc3ccc(SC(F)F)cc3)=CSC2=N1,0,0.18427971,21470 -142529,Cc1cc(C)c(-c2cc(NC(=O)CSc3nncn3C)n(-c3ccccc3)n2)cc1C,0,0.2399612,16503 -142536,CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1,0,0.50988203,3866 -142537,CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O,0,0.109479636,27503 -142539,O=P(CN1CCN(c2ccccc2)CC1)(N1CCCCC1)N1CCCCC1,0,0.24918738,15807 -142546,O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O,0,0.2583612,15134 -142547,Cn1nnnc1SCC(=O)NC(=O)NCc1ccccc1,0,0.17281339,22477 -142549,CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl,0,0.4033229,7035 -142551,CC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,0,0.16091262,23538 -142552,O=c1[nH]c(CSc2nnc(NCCCN3CCOCC3)s2)nc2cc(Cl)ccc12,0,0.35317215,9237 -142554,COc1ccccc1NC(=O)Nc1ccnn1C1CCCCC1,0,0.18888518,21040 -142555,COc1cc2c(cc1NC(=O)CN(C)Cc1nc3ccccc3c(=O)[nH]1)oc1ccccc12,0,0.44040138,5792 -142558,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O,0,0.096471556,28183 -142559,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1,0,0.14678158,24833 -142563,Cc1noc(C)c1CSCC(=O)OCC(=O)NC1CCCCC1,0,0.08546469,28630 -142564,O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1,0,0.16773444,22927 -142566,c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1,0,0.4632628,5116 -142568,Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1,0,0.19555125,20413 -142569,O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1cc2ccccc2o1,0,0.23495764,16935 -142571,N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1,0,0.4352445,5935 -142572,CCOC1=NC(C(=O)O)c2ccccc2/C(=C(/C)Cl)N1,0,0.3312769,10309 -142578,O=C(COC(=O)Cc1cn2ccsc2n1)NC12CC3CC(CC(C3)C1)C2,0,0.11611623,27076 -142579,Cc1cccc(-c2nnc(SCC(=O)Nc3ccnn3C(C)C)n2C)c1,0,0.22213753,18016 -142580,O=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.15950677,23671 -142581,Cc1ccc(P(=S)(c2ccc(C)o2)N2CCOCC2)o1,0,0.20131654,19892 -142583,CC(=O)c1ccc(OCCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,0,0.19774066,20212 -142589,COc1ccc(C2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC,0,0.2729162,14037 -142591,Cc1noc(C)c1COC(=O)c1ccccc1Oc1ccccc1,0,0.39723015,7277 -142594,c1ccc(-c2cnc(CSc3nnc4ccccn34)o2)cc1,0,0.25814912,15157 -142602,Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1,0,0.26867846,14337 -142603,O=S(=O)(NCCc1ccc2c(c1)OCCO2)c1cccs1,0,0.24361241,16225 -142605,C=C(C)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCC2,0,0.18405038,21501 -142608,c1csc(-c2csc(-c3cccs3)n2)c1,0,0.37584373,8157 -142611,COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1,0,0.3119888,11426 -142612,O=C(Cc1ccc2cccnc2c1)c1ccc(O)cc1O,0,0.56563944,2744 -142622,O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2,0,0.24760501,15924 -142623,COc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCc2c(C)noc2C)cc1,0,0.4048896,6979 -142624,CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1,0,0.17622364,22191 -142625,Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C,0,0.21881689,18317 -142626,CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1,0,0.07107754,29078 -142628,O=C1CSC(c2ccncc2)N1Cc1ccco1,0,0.16087145,23544 -142630,COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.075673684,28963 -142631,Cc1cc(NC(=O)CSc2ccc3c(c2)OCCO3)no1,0,0.07383826,29012 -142636,CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccco3)nc2c1,0,0.32114604,10877 -142644,COc1ccc(C(CNC(=O)c2ccc(OCC3CCCO3)cc2)N2CCOCC2)cc1,0,0.2255319,17709 -142645,CC1CCC2(CC1)NC(=O)N(CC(=O)NC(=O)NC1CCCC1)C2=O,0,0.16770898,22932 -142648,O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12,0,0.4447316,5664 -142649,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,0,0.08413101,28687 -142650,COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1,0,0.28169045,13408 -142652,CCN=c1scc(C)n1/N=C/c1ccsc1,0,0.24442442,16156 -142655,COc1ccc(C)cc1-n1nnnc1SCc1cn2ccsc2n1,0,0.19926068,20069 -142659,O=C(Nc1ccccc1)N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1,0,0.13296947,25927 -142662,c1cc(Nc2ncnc3sccc23)cc(-c2nnc3n2CCCCC3)c1,0,0.2703322,14213 -142663,NC12CC3CC(C1)CC(CO)(C3)O2,0,0.27059957,14197 -142664,O=S(=O)(/C=C/c1ccccc1)n1cnc2ccccc21,0,0.6189965,1865 -142665,Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N,0,0.78035015,380 -142666,O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,0,0.25680208,15259 -142667,Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC1CCOC1=O,0,0.2669618,14487 -142668,c1coc(CN=C2NC(=NCc3ccco3)c3ccccc32)c1,0,0.48808742,4456 -142669,CCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1,0,0.12785842,26273 -142674,Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccccc1C#N,0,0.5310596,3390 -142678,O=C(CSC1CCCCC1)Nc1nccs1,0,0.3138346,11319 -142682,N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCCC2,0,0.19212233,20755 -142683,COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)oc1C,0,0.20683376,19366 -142684,Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1,0,0.90078384,55 -142688,Cc1cc(=O)[nH]c(/N=C(\N)Nc2cccc3ccccc23)n1,0,0.38010994,7976 -142689,O=C(c1ccco1)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1,0,0.30970612,11560 -142695,COc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12,0,0.42151272,6356 -142698,O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1,0,0.4193403,6427 -142701,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC2,0,0.11795434,26958 -142706,C=C1C(C(=O)N2CCOCC2)C1C(=O)N1CCOCC1,0,0.12804644,26258 -142707,O=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,0,0.18803753,21118 -142708,c1cnc(Oc2ccc(-c3nnco3)cc2)cn1,0,0.2354199,16889 -142709,Cc1ccc(C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1F,0,0.19484594,20491 -142710,O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.30372038,11922 -142712,O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCC1,0,0.11048085,27443 -142713,CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1,0,0.47992533,4658 -142714,COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1,0,0.23570217,16863 -142716,CCOC(=O)C1C(=O)NCC2CCCC21,0,0.20258944,19764 -142717,Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1,0,0.4468182,5598 -142719,N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1,0,0.5136253,3784 -142726,Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1,0,0.2871139,13004 -142729,COc1ccc2c(CC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)coc2c1,0,0.21082377,19040 -142730,COC(=O)c1ccc(COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)o1,0,0.3731605,8271 -142731,c1ccc2c(CCNC3=NCCC3)c[nH]c2c1,0,0.30216047,12021 -142733,Cc1cccc(C)c1NC(=O)CCCSc1nnnn1C,0,0.2561233,15315 -142734,Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O,0,0.2266885,17627 -142736,CC(c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1Cc1ccccc1)N(C)C,0,0.18992145,20958 -142742,COc1cc(CC(=O)OC2CCOC2=O)cc(OC)c1OC,0,0.3220144,10833 -142751,CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1,0,0.27849182,13620 -142760,CN(C)C(CNC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)c1ccco1,0,0.1317368,26014 -142761,Cc1cc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)no1,0,0.08580533,28612 -142764,O=C(CCC(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.11466965,27183 -142767,O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1,0,0.17223269,22527 -142771,O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1,0,0.30691952,11720 -142772,O=c1[nH]n(-c2ccccn2)c(=O)c2ccccc12,0,0.43565488,5924 -142775,CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2,0,0.20467663,19581 -142776,O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.17232426,22517 -142781,Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C,0,0.29132915,12677 -142784,O=C(Nc1ccccc1C(=O)OCn1nnc2ccccc2c1=O)c1ccco1,0,0.28193146,13400 -142790,Cc1cc(C)n2cc(CSc3nnc(N)s3)nc2n1,0,0.15466124,24126 -142796,O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1,0,0.120360464,26796 -142797,Cc1cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n(-c2ccc(Cl)cc2)n1,0,0.14139949,25253 -142802,C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1,0,0.258096,15164 -142804,Cc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(-c2ccccc2)n1,0,0.048992023,29448 -142805,Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1,0,0.11963927,26846 -142808,COCCn1c(C)cc(C(=O)COc2nc3ccccc3nc2C)c1C,0,0.5751964,2565 -142810,CC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C,0,0.29415837,12499 -142813,c1ccc(CNC2=NCCC2)nc1,0,0.19977368,20030 -142814,O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1,0,0.21324648,18798 -142815,Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,0,0.532459,3354 -142816,O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2,0,0.33737656,9958 -142817,c1ccn2c(SCc3cn4ccsc4n3)nnc2c1,0,0.09307793,28331 -142818,O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.1350407,25761 -142823,c1ccc(-c2nc(-c3ccco3)cs2)nc1,0,0.5673037,2714 -142824,CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Cl)cn1,0,0.24592979,16053 -142825,CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N,0,0.52128434,3609 -142827,CC(c1ccco1)N(C(=O)Nc1ccc(Cl)cc1)c1ccccn1,0,0.25164205,15632 -142828,OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1,0,0.24455197,16150 -142829,CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2,0,0.13775371,25563 -142834,O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1,0,0.32101992,10887 -142836,Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,0,0.26766062,14425 -142839,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(CCC#N)n1,0,0.27425864,13929 -142840,N#CC1=C2Sc3ccccc3N2CCCC1=O,0,0.31008962,11531 -142842,CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1CCCCC1)n2C,0,0.26403102,14691 -142843,CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1,0,0.18205564,21664 -142844,COc1cc2c(cc1NC(=O)CC1SC(N3CCCC3)=NC1=O)oc1ccccc12,0,0.34624085,9541 -142845,Cc1cc(C)n2nc(Nc3ccccc3)cc2n1,0,0.5384671,3252 -142846,O=C(CSc1nnc(-c2cccs2)o1)N1CCc2ccccc21,0,0.16202651,23431 -142847,Cc1cc(C)n2nc3ccccc3c2n1,0,0.38792047,7662 -142848,Cc1noc(C)c1COC(=O)CCc1nc2ccccc2c(=O)[nH]1,0,0.32721457,10534 -142852,Cc1cc(NC(=O)Cn2nc3c(cc2=O)CCCC3)ccc1Br,0,0.24720049,15957 -142853,COc1ccc(CCC(C(O)C(F)(F)F)S(=O)c2ccccc2)cc1,0,0.30541348,11816 -142856,Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N(C)C1CCCCC1)S2,0,0.23779207,16694 -142857,Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,0,0.23080894,17267 -142859,COc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2ccccc2c1=O,0,0.11684667,27029 -142861,COc1ccccc1NC(=O)Nc1ccnn1Cc1cccs1,0,0.3101069,11528 -142867,CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21,1,0.49207643,4329 -142868,O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1,0,0.0995271,28028 -142871,Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=N/n1cnnc1,0,0.41612783,6555 -142872,Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,0,0.32162783,10853 -142874,Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1,0,0.21148115,18973 -142876,CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O,0,0.73073715,691 -142877,COc1ccc(C(=O)Oc2c(C)occc2=O)cc1OC,0,0.3411425,9782 -142880,CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O,0,0.21317421,18813 -142883,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccc(Cl)cc2)o1,0,0.63292,1664 -142884,CC(=O)c1c(C)[nH]c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1C,0,0.17712265,22106 -142885,O=S(=O)(/C=C/c1ccccc1)NCCc1ccccn1,0,0.4912738,4346 -142887,CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCOC1=O,0,0.27778515,13675 -142888,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)n1,0,0.041471228,29503 -142894,CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21,0,0.7569794,518 -142895,CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C,0,0.26081488,14958 -142910,CC(NC(=O)CSc1n[nH]c(=O)n1C1CC1)C12CC3CC(CC(C3)C1)C2,0,0.13542458,25721 -142911,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1,0,0.27814275,13642 -142921,CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,0,0.24365924,16219 -142923,CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1,0,0.21778709,18400 -142924,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1N1CCOCC1,0,0.44757536,5578 -142926,OC1(c2ccccc2)C/C(=N\n2cnnc2)C=C1c1ccccc1,0,0.2893987,12820 -142929,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,0,0.2371306,16737 -142930,Cc1noc(C)c1CSc1nnc(-c2ccco2)o1,0,0.22801346,17514 -142937,CC(=O)N1CN(Cc2ccccn2)Cc2c1sc1c2CCCC1,0,0.13749126,25582 -142938,CC(C)c1ccccc1N=C1SCCN1C1CCS(=O)(=O)C1,0,0.21099824,19019 -142942,Cc1noc(C)c1COC(=O)COc1cccc2c1OC(C)(C)C2,0,0.31023625,11523 -142948,COc1ccc(C)cc1-n1nnnc1SCc1csc(C)n1,0,0.20063612,19947 -142949,COCC(C)n1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1C,0,0.3352592,10083 -142950,Cc1noc(C)c1CSc1nnc2sc3ccccc3n12,0,0.29836833,12250 -142951,O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2,0,0.25230935,15567 -142952,CCCn1c(SCC(=O)NC(=O)Nc2ccc(C)cc2C)n[nH]c1=O,0,0.13490577,25771 -142955,O=C(CSC1=NCCS1)N1CCOCC1,0,0.09574305,28219 -142959,COc1cccc2cc(-c3csc(CCn4nc(C)cc4C)n3)c(=O)oc12,0,0.53126925,3383 -142960,CCC1(c2cccc(Cl)c2)NC(=O)N(Cc2cc(C(=O)OC)c(C)o2)C1=O,0,0.3981078,7242 -142962,Cc1ccccc1Nc1nc(N)nc(CSc2nnc3sc4ccccc4n23)n1,0,0.40905988,6819 -142965,CN1CCN(CP(=O)(N2CCOCC2)N2CCOCC2)CC1,0,0.2905771,12731 -142966,O=C(CCN1C(=O)c2ccccc2C1=O)Nn1cnnc1,0,0.08697575,28580 -142974,c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1,0,0.20634091,19416 -142977,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCN3CCOCC3)c2C)cc1,0,0.31890655,11031 -142978,Cc1cc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)no1,0,0.060062107,29313 -142979,O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,0,0.06320476,29240 -142983,O=C(Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccco1,0,0.2776002,13692 -142984,CCOc1ccc(S(=O)(=O)NCCC(=O)NC2=NCCS2)cc1,0,0.24472262,16139 -142985,c1ccc2oc(SCc3nc4ccccc4s3)nc2c1,0,0.3854782,7753 -142988,CCOC(=O)C1(Nc2nccs2)Sc2ccccc2NC1=O,1,0.2109094,19029 -142990,Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1,0,0.18281831,21604 -142991,CN(Cc1cccs1)C(=O)COc1cccc(-n2cnnn2)c1,0,0.12131912,26740 -142993,Brc1cccc(-c2nnc3n2CCC3)c1,0,0.14461233,25007 -142994,COc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1,0,0.18312956,21576 -142995,Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3)cc12,0,0.47026074,4922 -142998,CSCCC1NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,0,0.08262159,28738 -143001,CNc1ccccc1C(C)(C)c1cc(-c2ccco2)n[nH]1,0,0.48025563,4650 -143004,Cc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)no1,0,0.1028159,27870 -143005,OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,0,0.5649142,2755 -143006,CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1,0,0.56811976,2699 -143007,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc2ccccc2c1,0,0.2779209,13658 -143008,COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1,0,0.12731081,26308 -143009,CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(-c2cc3ccccc3o2)cs1,0,0.40058526,7135 -143010,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1,0,0.08037447,28812 -143012,O=C(COC(=O)Cn1cnc2ccccc21)NCCC1=CCCCC1,0,0.08631549,28599 -143015,O=C(COc1cccc(Oc2ccccc2)c1)Nc1ncccn1,0,0.2618424,14874 -143016,O/N=C1\CCC\C1=C/c1ccco1,0,0.49578965,4210 -143017,O=C(COC(=O)C1CCCCC1)Nc1ccc(N2CCCCC2)cc1,0,0.13592258,25684 -143019,COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C,0,0.07675046,28928 -143022,Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1,0,0.13931665,25447 -143024,COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1,0,0.22171912,18058 -143026,CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.07073794,29088 -143028,O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1,0,0.42631567,6183 -143030,Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,0,0.20481668,19561 -143037,c1ccc(N2CCN(CCc3nnc4n3CCCCC4)CC2)cc1,0,0.17579427,22234 -143038,Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1,0,0.42805088,6136 -143040,O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCC1=CCCCC1,0,0.14812167,24709 -143041,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1,0,0.50756437,3919 -143042,C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccoc1C,0,0.42613193,6190 -143043,O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,0,0.17096871,22652 -143044,CN1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2nc3ccccc3nc21,0,0.5010678,4078 -143047,CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N,0,0.30992243,11545 -143050,Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nccs1,0,0.23401724,17012 -143055,N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1,0,0.5667923,2722 -143056,Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1,0,0.16225515,23401 -143057,O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12,0,0.16432029,23221 -143058,COC(=O)c1cc(CSc2nnc(NC3CCCCC3)s2)oc1C,0,0.3166014,11155 -143064,Cn1nnnc1SCC(=O)NC(=O)Cc1ccccc1,0,0.10192642,27907 -143073,CC1(C)CC(=O)C(CC(=O)NC(=O)NCc2ccccc2)=C(O)C1,0,0.09616118,28198 -143077,O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12,0,0.34224442,9718 -143078,CC(Sc1nncn1C)C(=O)Nc1ccccc1-c1ccccc1,0,0.17772897,22061 -143079,Cc1nc2ccccc2nc1OCC(=O)NCc1ccc2c(c1)OCO2,0,0.35726523,9031 -143080,O=C(Nc1nccs1)c1cc(N2CCOCC2)nc2ccccc12,0,0.45014203,5503 -143083,c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1,0,0.24178445,16356 -143085,Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCCCC3)cc12,0,0.27390626,13963 -143100,O=C(NCN1CCN(c2ccccn2)CC1)c1cnccn1,0,0.17664023,22154 -143102,Cc1nnc(NC2=NCCCCC2)o1,0,0.21317755,18812 -143111,O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)C1=COCCO1,0,0.27823046,13634 -143113,Cc1ccc(N(CC(=O)N2CCc3ccccc32)C2=NC(=O)CS2)cc1,0,0.22714046,17589 -143116,Cn1ccnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.15139617,24421 -143119,O=c1c2ccccc2ncn1Cc1nc2ccccc2s1,0,0.4074265,6883 -143120,O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NCc1ccco1,0,0.17422521,22357 -143121,O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1,0,0.28289545,13329 -143125,O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccco1,0,0.2174186,18427 -143127,O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,0,0.24191545,16346 -143132,O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2,0,0.13005547,26125 -143134,O=S1(=O)CCN2C(=N1)SC1=C2CCN(Cc2ccccc2)C1,0,0.0622089,29261 -143136,CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C,0,0.1307341,26086 -143139,Cn1c(SCc2cnc(-c3ccccc3)s2)nnc1C1COc2ccccc2O1,0,0.24941498,15794 -143149,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.10611281,27686 -143150,Cc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c(S(=O)(=O)N2CCOCC2)c1,0,0.10664507,27656 -143152,COCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1C,0,0.2243131,17816 -143155,CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21,0,0.13098957,26067 -143156,O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,0,0.34246355,9705 -143158,Cc1noc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)c1C,0,0.52548546,3513 -143159,CN(Cc1nc2ccccc2c(=O)[nH]1)CC(O)COCc1ccco1,0,0.4638515,5096 -143160,c1cn(CCCNC2=NCCCCC2)cn1,0,0.21959679,18236 -143164,O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCCC1,0,0.19809794,20187 -143166,O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.36822295,8500 -143168,Cc1cc(C)n(C(=O)CCCC(=O)n2nc(C)cc2C)n1,0,0.20022835,19987 -143172,O=C(CSCC(=O)OCn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1,0,0.11239695,27328 -143175,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,0,0.079238325,28855 -143176,O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cnccn1,0,0.12473145,26499 -143178,Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2CC2CCCO2)cc1,0,0.13638118,25657 -143185,O=C(O)CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O,0,0.07844565,28877 -143191,OC(c1ccccn1)c1c[nH]c2ccccc12,0,0.29096228,12713 -143192,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccnc1,0,0.16018476,23608 -143194,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3ccccc32)c1C,1,0.5221168,3588 -143202,CCCN1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1,0,0.15536505,24061 -143208,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.17007829,22727 -143212,O=C(NCc1ccco1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12,0,0.3222193,10821 -143216,O=C(CCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1,0,0.08566536,28620 -143226,COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O,0,0.30585757,11788 -143238,COc1ccccc1OCc1ccc(C(=O)OCC2CCCO2)o1,0,0.11225249,27337 -143240,CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N,0,0.48520583,4513 -143246,O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1,0,0.12441824,26531 -143248,CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,0,0.19314934,20656 -143254,O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.3785245,8040 -143260,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.17225057,22525 -143262,O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1,0,0.20914558,19194 -143264,O=C(CCn1c(=S)oc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.25516,15375 -143272,O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21,0,0.4229672,6306 -143274,COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC=CCC1C(=O)O,0,0.10785398,27590 -143276,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,0,0.27024242,14222 -143278,CC1C(=O)C(C)C(c2ccc3c(c2)OCO3)NC1c1ccc2c(c1)OCO2,0,0.5273955,3471 -143281,CCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2ccccc21,0,0.19707838,20267 -143282,Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1,0,0.4400574,5801 -143287,Cc1nc2ccccc2c(=O)n1-n1cnnc1,0,0.08278798,28731 -143288,Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C,0,0.37820703,8058 -143289,O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,0,0.25898585,15090 -143290,O=S(=O)(NCc1ccccn1)c1cccc2nsnc12,0,0.19192083,20773 -143292,CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n12,0,0.1310473,26063 -143293,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.1375555,25575 -143294,CCOC(=O)N1CCC(NC(=O)C2CCCN(C(=O)N3CCOc4ccccc43)C2)CC1,0,0.122564524,26661 -143298,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1,0,0.18697177,21229 -143300,CCCCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2ccsc2c1=O,0,0.17347753,22424 -143304,CC1C2CC(C(S(=O)(=O)N3CCOCC3)C2=O)C1(C)C,0,0.1800932,21849 -143308,O=C(NCc1ccco1)c1csc2c1CCCCC2,0,0.2544822,15424 -143309,O=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0,0.2634722,14732 -143310,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.19732292,20238 -143314,Cc1nonc1NC(=O)OCCN1CCOC1=O,0,0.13982928,25404 -143319,Cc1cccc(-n2nnc(C(=O)N3CCc4ccccc4C3)c2N)c1,0,0.44989455,5511 -143328,CC(C)(C)c1noc2c1C(c1cccs1)C(C#N)=C(N)N2,0,0.41026512,6759 -143332,Cc1cc(C)n2nnnc2c1C#N,0,0.32344007,10752 -143334,O=C1C2CCCN2C(c2cccs2)N1c1ccccn1,0,0.17481788,22321 -143336,O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.46992832,4933 -143337,Cc1cc(C)c2nc(N3CCCC(C(=O)NCCN4CCOCC4)C3)sc2c1,0,0.211522,18970 -143343,O=C1C2CCCN2C(c2cccnc2)N1c1nccs1,0,0.14783506,24732 -143344,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CCCc2ccccc21,0,0.09639737,28189 -143345,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O,0,0.2064098,19408 -143346,CN1C(=O)CSc2ccc(NC(=O)N3CCc4ccccc43)cc21,0,0.34644485,9529 -143347,Cc1cc(NC(=O)c2cc(-c3ccco3)on2)n(-c2ccccc2)n1,0,0.38267347,7874 -143356,CC1(C)CC(=O)C(C=NCCN2CCNC2=O)=C(O)C1,0,0.06474973,29215 -143357,CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)CC1,0,0.1663762,23050 -143358,CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cc(C)[nH]n2)c1C,0,0.22797811,17519 -143366,O=C(Nc1cccnc1)c1scc2c1OCCO2,0,0.2872036,12996 -143368,FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12,0,0.22048445,18159 -143371,CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2,0,0.062040783,29266 -143375,CC1(C)N=C(C(=O)c2ccccc2)N(O)C1(C)O,0,0.30231154,12013 -143381,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,0,0.5708988,2655 -143383,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,0,0.06841732,29131 -143396,CCOc1nc(OCC)nc(-n2cc(-c3ccccc3)nn2)n1,0,0.4579612,5278 -143397,C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,0,0.2018882,19836 -143402,O=C1c2cccnc2C(=O)N1C1CCCCC1,0,0.22406624,17839 -143404,O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1,0,0.1915269,20819 -143410,O=C(NCc1cccnc1)c1cc(-c2ccco2)on1,0,0.2908578,12717 -143415,CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2nnnc2N1,0,0.19329529,20644 -143420,Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCc3ccccc3C1)CCO2,0,0.23811212,16663 -143422,Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCN3CCCCC3C)o2)c1,0,0.12805103,26256 -143427,Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)nc2n1,0,0.28211695,13381 -143429,O=C(N1CCN=C1SCc1cccnc1)C12CC3CC(CC(C3)C1)C2,0,0.16495462,23176 -143430,Cc1nc2ccccc2c2oc(C(=O)NCC3CCCO3)cc12,0,0.47663456,4746 -143431,CC(C)(C)c1[nH]nc2c1C(c1ccccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2,0,0.23801208,16672 -143432,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2C1c1ccncc1,0,0.26002368,15010 -143433,CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,0,0.4101156,6763 -143434,CCc1cc(C=NC2CCCCC2)c(O)s1,0,0.38556665,7747 -143439,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,0,0.25742343,15212 -143444,COc1ccc(CN2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,0,0.111377314,27393 -143461,CCSc1nnc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)s1,0,0.25099123,15674 -143463,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1,0,0.20050225,19956 -143465,Cc1cc(-n2c(SCC(=O)NCc3cccs3)nc3n[nH]c(C)c3c2=N)ccc1Cl,0,0.46391216,5094 -143477,O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.22723068,17584 -143478,O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.12861483,26230 -143487,O=C(NCCCn1ccnc1)c1cc(-c2cccs2)on1,0,0.29469702,12457 -143495,Nc1nonc1-c1noc(-c2ccc(Br)o2)n1,0,0.24887043,15825 -143499,O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1,0,0.1422325,25196 -143501,CCC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,0,0.14444081,25018 -143514,Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C,0,0.21747316,18424 -143515,O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(C2CCCCC2)CC1,0,0.17439853,22342 -143519,O=C(NC1CC1)c1ccc2c(c1)ncn2C1CCCC1,0,0.19210404,20756 -143522,COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4cccs4)c32)c2ccccc21,0,0.05719476,29356 -143523,O=C(NCC(=O)N1CCCC1)c1cccs1,0,0.08545205,28635 -143525,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,0,0.33572164,10065 -143531,CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C=O)CC2)cc1,0,0.26276127,14792 -143536,O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1,0,0.7674424,448 -143540,CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23,0,0.5037259,4010 -143544,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc2c(c1)OCO2,0,0.10598499,27699 -143549,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2,0,0.19523823,20447 -143558,Cn1c(=O)cc(OCCCC(=O)NC2CCCC2)c2ccccc21,0,0.26369688,14714 -143560,O=C(CCCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0,0.2634722,14733 -143562,O=S(=O)(c1cnc[nH]1)N1CCCCCC1,0,0.16722198,22981 -143563,O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2,0,0.2546324,15412 -143564,CCCC[n+]1cc(/N=C(\[O-])OC)on1,0,0.2442479,16176 -143571,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.1736236,22415 -143575,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)N1CCCCC1,0,0.102530606,27881 -143576,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1,0,0.17033158,22699 -143578,CCOC(=O)c1c[nH]c2c3c(ccc2c1=O)CCCC3,0,0.40516314,6962 -143583,Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1,0,0.35697803,9049 -143595,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1C1CCCCCCC1,0,0.09806389,28104 -143599,COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1,0,0.5693076,2676 -143601,O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1,0,0.28199533,13395 -143613,CCn1c(=O)cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.37466463,8210 -143623,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCC3)ccc21,0,0.14732026,24781 -143625,CCN(CCCNC(=O)C1CCC(=O)N1C1CCCC1)c1cccc(C)c1,0,0.0922044,28372 -143626,COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F,0,0.24078411,16435 -143627,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccccc1,0,0.20817235,19273 -143633,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(Cc3ccccc3)c(=O)c2S1,0,0.13871928,25490 -143640,COC(=O)c1cn(NC(=O)c2ccncc2)c(=O)c2ccccc12,0,0.21192533,18938 -143646,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccco3)c21,0,0.23043682,17301 -143649,S=c1[nH]nc(-c2ccncc2)n1CC1CCCO1,0,0.100762986,27968 -143657,O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.12331192,26618 -143662,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21,0,0.21217653,18912 -143666,COc1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2)cc1,0,0.06935945,29113 -143669,Cc1nccn1CCCN1C(=O)OC2(CCCCC2)C1(C)O,0,0.19831939,20168 -143675,c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1,0,0.19389041,20578 -143676,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.15579817,24012 -143679,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.3535855,9223 -143682,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2c1c(=O)oc1ccccc12,0,0.25743645,15210 -143685,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCC3)cc2)c1C,0,0.25437716,15431 -143688,CCn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)n1,0,0.3738684,8243 -143695,CC(NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2,0,0.3243133,10688 -143703,O=C1C2CCC(C(O)C2)N1Cc1ccccc1,0,0.2600264,15009 -143706,O=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCN1CCOCC1,0,0.33229408,10249 -143707,CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1cccnc1,0,0.109580934,27499 -143712,O=C(NC1CC1)C1CSC(c2cccnc2)=N1,0,0.16061959,23573 -143713,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2,0,0.20617296,19429 -143715,O=C(NCCCN1CCCC1)C1CCC(=O)N1C1CCCCC1,0,0.11121182,27405 -143717,CCOC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F,0,0.2697073,14264 -143720,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CCCC1,0,0.29626954,12368 -143721,O=C(NCc1ccccc1)c1ccc(OC2CSC2)cc1,0,0.19655906,20309 -143722,O=C(NCc1cccnc1)c1noc2c1CCCC2,0,0.16582404,23095 -143730,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.101393834,27936 -143736,CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc2c(c1)OCCO2,0,0.4924973,4315 -143738,CC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1,0,0.11488303,27164 -143741,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1cccnc1,0,0.11513542,27144 -143743,O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.2652138,14609 -143745,O=c1[nH]c(NC2CCCCC2)nnc1Cc1ccccc1,0,0.2501032,15735 -143756,COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,0,0.1132554,27264 -143760,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc21,0,0.1857621,21334 -143764,CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,0,0.5674677,2708 -143766,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.120237984,26805 -143767,Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl,0,0.3697114,8419 -143776,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2CC1C,0,0.17047371,22688 -143783,O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12,0,0.3326645,10225 -143786,CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,0,0.30887488,11598 -143796,Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC(=O)Nc1ccccn1,0,0.0603685,29309 -143797,O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2,0,0.118999824,26891 -143801,CC(=O)N1CN(CCCn2ccnc2)Cc2c1sc1c2CCCC1,0,0.16544399,23128 -143802,O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F,0,0.35840353,8983 -143803,CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2,0,0.1608455,23547 -143817,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1,0,0.32797784,10490 -143823,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)cnc21,0,0.20683123,19367 -143830,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)n[nH]1,0,0.1585406,23754 -143831,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1,0,0.19021931,20932 -143832,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCN1CCCC1,0,0.17830801,22018 -143834,CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1,0,0.22149019,18082 -143837,O=C(NCC1CCCO1)c1csc2c1CCCCC2,0,0.26627383,14537 -143840,COc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1OC,0,0.1253706,26452 -143848,COC1(OC)N=C(N)C2(C#N)C(c3cccc(Oc4ccccc4)c3)C12C#N,0,0.3942101,7388 -143856,O=C(NC1CCCC1)c1cnc2n(c1=O)CCS2,0,0.1852873,21385 -143859,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1,0,0.16321199,23314 -143862,O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1,0,0.37119052,8346 -143870,O=C(NC1CC1)c1scc2c1OCCO2,0,0.22667056,17629 -143873,CN1C(=O)CSc2ccc(NC(=O)NCc3ccco3)cc21,0,0.24512011,16108 -143874,CC12CC(NC(=O)N1c1cccc(C(=O)Nc3ncn[nH]3)c1)c1ccccc1O2,0,0.29212633,12618 -143875,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCCC1,0,0.13425948,25828 -143883,CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.39864814,7215 -143893,CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1,0,0.5834605,2414 -143897,O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCCC1,0,0.098887786,28060 -143902,Cc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccs2)cc1,0,0.29221776,12607 -143904,O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1cccc2c1CCCC2,0,0.31514394,11239 -143906,CC(=O)N1CN(C2CCCC2)Cc2c1sc1c2CCCC1,0,0.2172482,18445 -143909,O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1cccs1,0,0.20363942,19656 -143921,CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1,0,0.13194935,25999 -143924,CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.15884747,23728 -143927,CCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1-c1ccccc1,0,0.3326702,10224 -143929,CCOc1ccc(-n2cc(C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.40307444,7043 -143930,O=C(NC1CCCC1)C1c2ccccc2C(=O)N1C1CCCCC1,0,0.11186059,27368 -143933,CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C,0,0.28948966,12816 -143937,Cc1ccc2[nH]c3c(c2c1)CCC3=O,0,0.5042893,3998 -143942,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CC1,0,0.23617193,16825 -143945,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1,0,0.15681754,23922 -143946,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1,0,0.056449536,29367 -143948,Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1,0,0.31224093,11411 -143956,Cc1nccc2[nH]c(=O)c(C(=O)NC3CCCCC3C)cc12,0,0.36173835,8837 -143957,CC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2,0,0.25821698,15147 -143968,CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,0,0.41116402,6739 -143970,CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2,0,0.39359763,7410 -143978,O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.37688616,8105 -143980,O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2N1,0,0.22599767,17679 -143981,COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1,0,0.2552158,15369 -143985,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccco2)cc1,0,0.21300675,18832 -143990,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCCC2)o1,0,0.10490263,27757 -144005,Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1,0,0.1465113,24849 -144018,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCc2ccccc2C1,0,0.22502866,17754 -144020,COc1ccccc1CN1C(=O)CN(C2CCCC2)C(=O)C1c1ccc(F)cc1,0,0.24117592,16400 -144030,O=C(NCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.16345824,23294 -144035,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1,0,0.5432284,3151 -144040,CC(NC(=O)Cc1ccc(F)cc1)C(c1cccs1)N1CCN(C)CC1,0,0.12292214,26640 -144043,O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.28458872,13193 -144044,CC(C)(C)c1noc2c1C(c1cccnc1)C(C#N)=C(N)N2,0,0.3908727,7521 -144051,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.1653484,23141 -144052,CN(CC(=O)NCCN1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc12,0,0.19508944,20462 -144053,O=C(NCc1ccco1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1,0,0.19376768,20589 -144056,CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21,0,0.47052848,4918 -144059,O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.1398854,25395 -144062,C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1,0,0.265415,14596 -144063,O=C(c1cc2ccccn2n1)N1CCC2(CC1)OCCO2,0,0.22853795,17474 -144066,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,0,0.61420053,1939 -144073,COc1ccc(CN2CC(C(=O)NCCCN3CCCCCC3)CC2=O)cc1,0,0.12230134,26676 -144076,CCN(CCNC(=O)C1CC(=O)N(CCc2ccccc2)C1)c1ccccc1,0,0.11930998,26873 -144080,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O,0,0.109158605,27514 -144081,O=C(c1cc2c(=O)oc3ccccc3c2s1)N1CCOCC1,0,0.20309606,19716 -144083,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)C2,0,0.20946816,19170 -144087,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1,0,0.33495542,10106 -144088,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.12338142,26612 -144090,Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCOCC2)cc1,0,0.1289545,26203 -144099,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.10525563,27738 -144100,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1,0,0.19541496,20430 -144101,CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O,0,0.23432149,16985 -144111,Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,0,0.1997237,20033 -144114,O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCc2ccccc2C1,0,0.2672837,14458 -144117,c1cc(C2CCCCC2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1,0,0.30675378,11734 -144122,COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC,0,0.2681598,14380 -144128,CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCCC3)cc21,0,0.35781807,9011 -144130,CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1,0,0.3192351,11009 -144136,Cc1ccc(C(=O)c2nocc2C(=O)c2cccs2)cc1,0,0.36852548,8480 -144139,COc1cccc2c1OC1(C)CC2/C(=C(\C)O)C(=O)N1,0,0.44711676,5589 -144141,CC1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.11609098,27079 -144143,CCOC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccs2)CC1,0,0.13950516,25435 -144144,CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21,0,0.16936775,22782 -144145,Cn1c(=O)cc(OCCCC(=O)NCc2ccccn2)c2ccccc21,0,0.24429558,16166 -144151,CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1,0,0.3070257,11712 -144155,O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1,0,0.2763758,13783 -144157,CCCCS(=O)(=O)NC1=NCN(Cc2ccco2)CN1,0,0.11260716,27316 -144164,CCOC(=O)c1c(C)oc2c1c(C=NCC1CCCO1)c(O)c1ccccc12,0,0.5115236,3829 -144173,O=C(NCc1ccc2c(c1)OCO2)c1cc2c(s1)CS(=O)(=O)C2,0,0.39513308,7355 -144176,O=C(c1noc2c1CCCCC2)N1CCOCC1,0,0.094172716,28289 -144178,Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12,0,0.5680779,2701 -144183,CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21,0,0.15332665,24260 -144185,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccco1,0,0.1115659,27381 -144186,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN(C)c3ccccc3)o2)cc1,0,0.20687163,19360 -144190,Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1,0,0.15286885,24285 -144213,CC1(O)CC(=O)N(c2ccccc2)O1,0,0.23263898,17119 -144215,OC1(C(F)(F)F)CC(O)(C(F)(F)F)n2nc(-c3ccccc3)cc2N1,0,0.3004078,12123 -144220,O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCc2ccccc21,0,0.122342266,26671 -144222,O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.2713778,14131 -144225,CCOC(=O)N1CCC(NC(=O)Cc2cn(C)c3ccccc23)CC1,0,0.17832932,22017 -144227,O=C(CNC(=O)c1ccccc1)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.14504851,24971 -144228,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.07118278,29074 -144229,Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1,0,0.2775441,13697 -144235,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.101368204,27938 -144236,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.18145743,21717 -144239,CC(C)OCCCNC(=O)C1CC(=O)N(C2CCCCCCC2)C1,0,0.1364098,25653 -144241,CC(C(=O)N1CCC2(CC1)OCCO2)C1Sc2ccccc2NC1=O,0,0.14733301,24780 -144248,CCOC(=O)c1sc(=S)n(-c2ccc3c(c2)OCO3)c1N,0,0.4351893,5936 -144249,CCN(CC)c1cc2nonc2c2nonc12,0,0.5583466,2863 -144250,CN(Cc1cnn(C)c1)C(=O)c1cc2ccccc2oc1=O,0,0.16320941,23315 -144257,CC1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCCC3)C2)CC1,0,0.121455796,26732 -144259,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.1571826,23887 -144260,CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.15255338,24322 -144268,c1ccc2c(-c3nc(C4CCCCC4)no3)cc(-c3ccncc3)nc2c1,0,0.33035278,10343 -144272,O=C(NCCCN1CCOCC1)c1cc2c(s1)CSC2,0,0.3467,9515 -144274,CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccnc1,0,0.31583178,11201 -144277,COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CC1,0,0.2872122,12995 -144278,COC(=O)c1cn(NC(=O)c2cccnc2)c(=O)c2ccccc12,0,0.17245878,22505 -144293,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1,0,0.18360598,21537 -144302,CC1(C)OC(=O)C(=CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(=O)O1,0,0.4715012,4893 -144304,O=C(C1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2,0,0.123763315,26588 -144306,O=C(Nc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1,0,0.24515681,16103 -144309,C(=NC12CN3CN(CN(C3)C1)C2)c1cccnc1,0,0.23004913,17340 -144313,O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1,0,0.12932779,26170 -144314,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,0,0.22227074,18001 -144329,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.120913625,26763 -144330,COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0,0.36694667,8557 -144341,CCCS(=O)(=O)N1CCC(C(=O)NCCN(C)Cc2ccccc2)CC1,0,0.18553478,21355 -144342,O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc2C1,0,0.3206037,10918 -144351,O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCO3,0,0.79206383,324 -144358,CC(=O)C1C(c2ccncc2)NC(=O)NC1(O)C(F)(F)F,0,0.1696373,22760 -144361,O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccco1,0,0.32482636,10664 -144363,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1,0,0.084897466,28653 -144366,O=C(O)c1ccn(Cn2cnc3ccccc32)n1,0,0.15043838,24511 -144367,CCc1nn(C(C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n12,0,0.24200785,16338 -144369,COC(=O)C1=[N+]([O-])OC(C(=O)OC)C1c1c[nH]c2ccccc12,0,0.20663235,19398 -144372,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(C)CC3)C2)cc1,0,0.16169122,23459 -144379,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,0,0.17743185,22085 -144381,Cn1c2c(c3ccccc31)CCSC2=O,0,0.31395632,11311 -144390,CCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C,0,0.30797106,11656 -144391,CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)s1,0,0.16410324,23240 -144395,Cc1ccc(CNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)o1,0,0.18856883,21064 -144396,O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1cccnc1,0,0.2544837,15423 -144399,CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2,0,0.46960682,4949 -144405,O=c1c2cc3c(cc2[nH]c(=S)n1Cc1ccco1)OCO3,0,0.25821498,15150 -144408,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1,0,0.1252021,26462 -144416,O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12,0,0.1401031,25372 -144421,CCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.1818516,21683 -144422,CCc1nnc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)s1,0,0.061627675,29278 -144424,O=C(Cn1ncc2ccccc21)N1CCC2(CC1)OCCO2,0,0.2410739,16409 -144426,CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.10457462,27776 -144430,Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1,0,0.39825654,7232 -144433,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc32)C1,0,0.24033487,16475 -144435,O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC2(CC1)OCCO2,0,0.73941016,634 -144439,Cc1ccccc1-n1c(SCc2ccccn2)nc2n[nH]c(C)c2c1=N,0,0.43685338,5886 -144440,Cc1cccn2c(=O)c(C=Nc3ccccc3)c(NCc3ccco3)nc12,0,0.62369186,1791 -144444,OCCNc1cc(-n2nc(-c3ccccc3)cc2-c2ccccc2)ncn1,0,0.5866623,2355 -144446,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccco1,0,0.40335342,7034 -144447,O=C1c2ccncc2C(=O)N1C1CCCCC1,0,0.25448945,15422 -144452,O=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1,0,0.34488136,9590 -144459,CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCN(C(=O)OCC)CC2)c1C,0,0.15072843,24479 -144470,CCOC(=O)N1CCC(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.24180263,16352 -144472,Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1,0,0.23869675,16610 -144481,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,0,0.08928874,28489 -144483,Cc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1,0,0.13448028,25804 -144486,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)cnc21,0,0.17605026,22208 -144487,CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3,0,0.19486438,20489 -144488,O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1,0,0.12879837,26211 -144491,CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C,0,0.28344092,13286 -144493,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1,0,0.2895926,12803 -144494,CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n12,0,0.19182077,20785 -144495,O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1,0,0.3231149,10777 -144498,O=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1,0,0.24304193,16274 -144499,CC(C)Cn1cc(C(=O)NCCCN2CCCC2=O)c2c3ccccc3n(C)c2c1=O,0,0.16357441,23284 -144500,O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1,0,0.14297095,25141 -144508,Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12,0,0.52604145,3503 -144514,Cc1cc(C)c(C2=NOC(O)(C(F)(F)F)C2)c(=O)[nH]1,0,0.26041955,14985 -144523,COC(=O)C1=C(C(=O)c2ccccc2)C(c2cccs2)n2nnnc2N1,0,0.2451307,16106 -144525,O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cccnc1,1,0.41382024,6633 -144526,Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12,0,0.55861205,2854 -144527,Cc1nc2nc[nH]n2c(=O)c1NC(=O)CCc1ccccc1,0,0.19365123,20597 -144532,O=C(NCc1cccnc1)c1noc2c1CCCCC2,0,0.16582404,23096 -144534,CCn1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(=O)c2ccc(C)nc21,0,0.41037738,6755 -144536,O=C(Nc1ccc(F)cc1F)NC1CC(=O)N(Cc2ccccc2)C1,0,0.20266803,19758 -144541,CCOC(=O)N1CCN(CC(O)c2ccc3c(c2)CCN3)CC1,0,0.13021311,26112 -144544,CC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1,0,0.16317888,23316 -144547,CCN1CCCC1CNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,0,0.25896275,15093 -144554,COc1ccc(NC(=O)c2ccc(-n3nc(C)c[n+]3[O-])cc2)cc1,0,0.40117106,7113 -144558,O=C(CCN1C(=O)COc2ccccc21)NCCC1=CCCCC1,0,0.13119541,26050 -144562,CCOC(=O)c1cn(CC(=O)Nc2ccc3c(c2)OCCO3)nn1,0,0.11273537,27303 -144563,CN1C(=O)CSc2ccc(NC(=O)NCc3cccnc3)cc21,0,0.20147176,19878 -144575,O=C(NCc1ccco1)c1scc2c1OCCO2,0,0.28469133,13185 -144578,CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21,0,0.20282796,19741 -144580,Cc1cc(C)n2nc(CC(=O)NC3CCCCCCC3)nc2n1,0,0.19616696,20356 -144581,O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.4124788,6689 -144597,O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1,0,0.36662015,8571 -144604,Cc1cc(C)n(C(=O)c2cc3ccccc3c(=O)o2)n1,0,0.5512524,2994 -144607,O=C(c1cccs1)N1CCN(C(=O)c2ccco2)c2ccccc2C1,0,0.2996091,12179 -144608,CC1CCCCN1CCn1c(=S)[nH]c2ncccc2c1=O,0,0.19708492,20263 -144609,O=C(c1ccco1)N1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,0,0.16558735,23116 -144613,Cn1nc(OCc2ccccc2)ccc1=O,0,0.21726388,18443 -144620,CCOC(=O)N1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,0,0.20012964,19993 -144622,O=C1N(CN2CCC3(CC2)OCCO3)c2ccccc2C12OCCCO2,0,0.14327368,25121 -144629,O=C(Nc1cccnc1)c1cnc2ccccc2n1,0,0.30559337,11806 -144630,CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1,0,0.45402014,5398 -144635,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCOCC1,0,0.11054592,27442 -144642,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O,0,0.18994005,20956 -144644,O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1,0,0.13419215,25834 -144647,O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1,0,0.18637018,21274 -144652,Cn1c(=O)cc(OCCCC(=O)Nc2cccnc2)c2ccccc21,0,0.2906155,12729 -144656,Cc1cc2ccccc2c(=O)n1CC(=O)NC1CCCCCC1,0,0.24159323,16369 -144664,CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2ccsc21,0,0.122666694,26655 -144665,CN(CCCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.18287891,21598 -144667,O=C(CCS(=O)(=O)c1cccs1)N1CCCC1,0,0.29361463,12524 -144679,CCOc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.23019779,17327 -144680,CCN(CCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,0,0.25293407,15517 -144691,Cc1cc(C(F)(F)F)nc(NCc2cccnc2)n1,0,0.23771837,16703 -144706,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21,0,0.23706694,16743 -144711,CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,0,0.21854104,18341 -144720,CN1CCN(CCCNC(=O)Nc2cccc3ccccc23)CC1,0,0.19529338,20441 -144722,FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1,0,0.58479726,2383 -144724,CC1=C(C(=O)NCCN2CCN(C)CC2)C2(CCC(C)CC2)OC1=O,0,0.16453882,23206 -144737,CCN1CCN(C(=O)c2ccc3c(=O)n(C4CCCC4)c(=S)[nH]c3c2)CC1,0,0.1661797,23067 -144738,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(c2ccccn2)CC1,0,0.11714387,27006 -144745,N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1,0,0.2648898,14633 -144749,Cc1csc2nc(CNC(=O)c3ccco3)cn12,0,0.18405904,21499 -144751,Nc1nonc1NC(=O)CSc1nc2ccccc2s1,0,0.2578272,15181 -144769,CCn1c(C(=O)NCc2ccccn2)cc2sccc21,0,0.24836676,15867 -144771,Cc1ccc(S(=O)(=O)NC2=NCN(C3CCCCC3)CN2)cc1,0,0.20530283,19514 -144786,O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3,0,0.5766945,2533 -144787,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCC3)c21,0,0.24590793,16057 -144788,S=c1[nH]nc(-c2ccc3ccccc3n2)o1,0,0.29548532,12408 -144789,CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.31219232,11414 -144793,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,0,0.14328337,25117 -144798,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1,0,0.1710583,22647 -144800,O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1,0,0.24507192,16116 -144801,Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2,0,0.15630406,23964 -144802,O=C1c2ccccc2C(=O)N1CC(O)Cn1nnc2ccccc21,0,0.25800553,15172 -144805,O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)oc1-c1ccccc1,0,0.4905507,4379 -144807,O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.13203758,25989 -144810,O=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccccn2)CC1,0,0.27664784,13769 -144812,CN(C(=O)c1ccccc1)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,0,0.11381584,27243 -144817,CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1,0,0.31677312,11147 -144823,O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.119920254,26825 -144825,CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccccn4)CC3)c2c1C,0,0.5023777,4043 -144826,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(-c3cccs3)nc2N1,0,0.2989086,12215 -144832,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccccn1,0,0.18118972,21740 -144834,CCOC(=O)C1=C(C)N(C)C2(C)CC1c1ccccc1O2,0,0.21679857,18482 -144838,Cc1ccc(-c2noc(CCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1,0,0.06604778,29183 -144849,O=C(CCn1c(=O)sc2ccccc21)NCCCn1ccnc1,0,0.16751713,22949 -144850,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.10068146,27970 -144857,c1ccc(C2CC(c3cccs3)n3nnnc3N2)cc1,0,0.15380698,24214 -144869,O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1,0,0.11261883,27315 -144870,COC(=O)/C(=C1/Oc2cc3c(cc2S1)OCO3)C(F)(F)F,0,0.29674584,12334 -144871,O=C(Cn1cccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.06200404,29268 -144879,CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0,0.5026734,4034 -144885,O=C(NCC(=O)N1CCCC1C(=O)O)OC1CCCCC1,0,0.16030245,23600 -144887,CN(C)C(CNC(=O)NC1CCCCC1)c1cccnc1,0,0.22291526,17935 -144897,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)CC1,0,0.12214662,26689 -144898,COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1,0,0.5562697,2908 -144905,O=C(CCN1CCCCC1)Nn1c(=S)[nH]c2ccccc2c1=O,0,0.113695145,27251 -144909,CCOc1cc2[nH]c(=O)n(CCCN3CCCC3=O)c(=O)c2cc1OCC,0,0.20954023,19161 -144912,CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1,0,0.339279,9871 -144915,O=C(c1ccco1)N1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1,0,0.24902286,15818 -144918,Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)nc1,0,0.13797444,25544 -144928,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)C2,0,0.19791739,20198 -144934,COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,0,0.2985257,12238 -144935,O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12,0,0.5434629,3146 -144941,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCCC2)C1,0,0.11707093,27011 -144942,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCC1=CCCCC1,0,0.10704374,27632 -144947,COc1ccc(-n2nnc3c(SCC(=O)N4CCCc5ccccc54)ncnc32)cc1,1,0.1511258,24448 -144948,O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,0,0.08896643,28508 -144949,Cc1ccc(CS(=O)(=O)CCC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.20770338,19302 -144958,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.10820833,27572 -144960,O=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2,0,0.10893436,27528 -144964,N#Cc1c(Nc2ccccc2)c(C=NCCN2CCOCC2)c[nH]c1=O,0,0.3319794,10267 -144966,O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1ccco1,0,0.14072369,25314 -144969,CCOC(=O)Cc1csc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n1,0,0.1482578,24702 -144970,O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCc2ccccc21,0,0.36036193,8873 -144976,COc1cc(NC(=O)c2csc3c2CCCC3)ncn1,0,0.34278372,9685 -144980,CCOC(=O)N1CCN(C(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)CC1,0,0.32652572,10566 -144981,Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)o1,0,0.41723415,6510 -144983,O=C(NCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,0,0.10332514,27840 -144984,COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1,0,0.7311605,688 -144987,O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2,0,0.15435727,24156 -144997,Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21,0,0.16113922,23517 -145000,O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1,0,0.0509784,29428 -145001,Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(c2ncccn2)CC1,0,0.08271316,28735 -145004,COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n(CC5CCCO5)c(=O)[nH]c4c3)CC2)cc1,0,0.23055492,17294 -145011,CCN1CCCC1CNC(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1,0,0.14863156,24669 -145015,Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CCC2,0,0.4907684,4370 -145016,O=C(Nc1cccc(OC(=O)c2ccco2)c1)c1ccco1,0,0.24913125,15812 -145021,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.13074474,26085 -145032,COc1ccc2cc(C(=O)N3CCCCCC3)sc(=O)c2c1OC,0,0.25202706,15595 -145033,c1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1,0,0.20741259,19323 -145037,c1cncc(C2CC(c3cccs3)n3ncnc3N2)c1,0,0.12387513,26583 -145038,CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1,0,0.20627779,19420 -145049,CC(C)CCN1CC(C(=O)NCCC2=CCCCC2)CC1=O,0,0.06254874,29250 -145051,COc1ccc(C2C(C(=O)NCc3ccco3)CCC(=O)N2c2ccc(OC)cc2)cc1,0,0.1915168,20821 -145054,N#Cc1nn(-c2ccccc2)nc1N1CCCCC1,0,0.43688637,5885 -145056,N#Cc1ccccc1NC(=O)COC(=O)CSc1nc2ccccc2o1,0,0.2654093,14597 -145062,CCNc1nc(N2CCCCC2)nc(-n2nnc(C(=O)OCC)c2C)n1,0,0.29828638,12255 -145063,Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C,0,0.20142458,19884 -145065,O=C(NC1c2ccccc2-c2ccccc21)c1ccco1,0,0.42201966,6343 -145070,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC3CCCO3)c21,0,0.20752153,19315 -145074,O=C(NCc1ccco1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.14501046,24977 -145076,CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21,0,0.16427642,23227 -145077,CC(C)N(CCNC(=O)C1CCC(=O)N1Cc1ccc(F)cc1)Cc1ccccc1,0,0.1007743,27967 -145078,O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.3815603,7919 -145084,O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCOCC1)OCO3,0,0.21057603,19064 -145089,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,0,0.19865511,20135 -145091,O=P(c1ccccc1)(c1ccccc1)C(c1ccco1)N1CCOCC1,0,0.24985185,15754 -145093,CC1(C(=O)NC2CCCC2)CCC(=O)N1CCC1=CCCCC1,0,0.103736326,27813 -145096,C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1cccs1,0,0.10769429,27597 -145107,COc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC,0,0.08701478,28574 -145108,CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O,0,0.40978736,6779 -145113,COc1cccc(-n2nnc3c(=O)n(CC(=O)NC4CCCC4)cnc32)c1,0,0.19571394,20402 -145120,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(N2CCCCC2)CC1,0,0.1484499,24688 -145124,COc1ccc(C2Oc3ccccc3N2C(C)=O)cc1,0,0.40963343,6790 -145126,CC1=C(C(=O)OC2CCCCC2)C(c2cccnc2)n2ncnc2N1,0,0.21198411,18934 -145130,CCOC(=O)N1CCC(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)CC1,0,0.25668734,15266 -145131,Cc1cc(C)c2nc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)sc2c1,0,0.2840544,13233 -145132,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccccc1,0,0.17635399,22184 -145140,CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1,0,0.49613547,4200 -145141,CC1CCCN(c2nc3ccsc3c(=O)s2)C1,0,0.28775546,12950 -145144,COC(=O)NC1CSCC1OC(=O)CCN1C(=O)c2ccccc2C1=O,0,0.04473443,29480 -145154,CCn1cc(C(=O)N(CCCN2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21,0,0.41586,6559 -145164,O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccccn2c1=O,0,0.2391253,16571 -145165,CC1(C)CC(=O)c2c(noc2-c2ccccc2)C1,0,0.124472246,26529 -145167,COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2C1c1cccc(O)c1,0,0.33602324,10054 -145173,COc1cccc2sc(Nc3nnc(-c4cccs4)o3)nc12,0,0.686409,1078 -145176,O=C(NCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1)c1ccc2c(c1)OCO2,0,0.20514794,19531 -145178,O=C1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc2N1,0,0.2668778,14498 -145180,O=C(O)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0,0.19689761,20284 -145181,CCc1ccc(NC(=O)CCN2C(=O)c3cccnc3C2=O)cc1,0,0.27708164,13739 -145188,O=C(CCCCCNS(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1,0,0.17362672,22411 -145189,O=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1,0,0.3115737,11447 -145193,O=C(NCc1ccco1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12,0,0.25441882,15429 -145196,CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N,0,0.42024457,6398 -145201,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,0,0.10084565,27962 -145204,CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2,0,0.23591307,16846 -145205,N#CCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N,0,0.39596647,7326 -145209,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccccn1,0,0.12975293,26146 -145211,CCOC(=O)N1CCC(Nc2nc3ccccc3n3nnnc23)CC1,0,0.24335538,16244 -145214,O=C(NCCCN1CCOCC1)c1cc2c(=O)[nH]c3ccccc3c2s1,0,0.41156134,6724 -145240,O=C(c1noc2c1CCCC2)N1CCCCC1,0,0.15557352,24031 -145241,CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1,0,0.08456901,28671 -145252,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O,0,0.15216205,24353 -145254,COc1nc(N)nc(CC(=O)C2CC2)n1,0,0.16118059,23511 -145262,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCc5ccccc54)C3)sc2n1,0,0.4121051,6704 -145265,O=C(NCCCN1CCCC1)Nc1cccc2ccccc12,0,0.20970266,19147 -145266,O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12,0,0.45621213,5328 -145271,O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.1944936,20529 -145281,CCN1CCCC1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O,0,0.2442289,16178 -145290,Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21,0,0.20322137,19698 -145292,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC12CC3CC(CC(C3)C1)C2,0,0.26338997,14740 -145296,COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1,0,0.27574706,13826 -145300,OC(Cn1nnc2ccccc21)Cn1c(C(F)(F)F)nc2ccccc21,0,0.284137,13226 -145301,CCOC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3)CC1,0,0.09464154,28266 -145310,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,0,0.37313288,8272 -145318,CC1CCC(NC(=O)C2c3ccccc3C(=O)N2CCCN2CCOCC2)CC1,0,0.116693415,27040 -145322,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4CCc5ccccc5C4)C3)sc2n1,0,0.29766762,12289 -145332,Cc1c(C(=O)NCCCN2CCOCC2)sc2nc(-c3ccc(F)cc3)cn12,0,0.35485825,9148 -145333,CCOC(=O)N1CCN(C(=O)c2cc3sccc3n2C)CC1,0,0.19829784,20171 -145336,O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1,0,0.20342411,19674 -145341,CCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O,0,0.22705095,17597 -145345,O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.08480995,28661 -145347,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1,0,0.111846246,27369 -145349,COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)COc3ccccc3)cc12,0,0.31008902,11532 -145356,C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1,0,0.1912167,20842 -145357,O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.22658661,17635 -145362,O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1,0,0.19586904,20386 -145372,Cc1nc(CCNC(=O)c2cccs2)cs1,0,0.17636092,22182 -145378,O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1,0,0.15074307,24475 -145381,CSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1,0,0.15848044,23758 -145384,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCc4ccccc43)cnc21,0,0.19916786,20082 -145385,CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1,0,0.14295821,25142 -145389,c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1,1,0.38387534,7826 -145395,COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c2ccccc12,0,0.146696,24837 -145396,N#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1,0,0.6394067,1568 -145403,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,0,0.29930934,12198 -145404,COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1,0,0.5685479,2693 -145410,COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.12601836,26401 -145413,O=S(=O)(NCc1cn2ccsc2n1)c1ccc(Oc2ccccc2)cc1,0,0.2942717,12492 -145417,CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O,0,0.15480097,24110 -145419,O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2cccs2)cc1,0,0.29595548,12383 -145428,O=C(Cn1cccc1)NC1CCCc2ccccc21,0,0.12691598,26343 -145433,CS(=O)(=O)n1nc(OC(=O)c2cccc3ccccc23)cc1N,0,0.39168382,7486 -145435,COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,0,0.14870393,24660 -145436,CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1,0,0.22227903,18000 -145437,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1,0,0.099053256,28054 -145438,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccnc1,0,0.08230158,28749 -145445,O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2,0,0.20500124,19544 -145448,CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)C1,0,0.16504484,23170 -145453,Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12,0,0.39314216,7427 -145469,Oc1[nH]c2ccccc2c1C=NCC1CCCO1,0,0.10912803,27517 -145470,Cc1ccc(-n2c(=O)cc(NCc3cccnc3)[nH]c2=O)cc1,0,0.2689151,14322 -145479,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2,0,0.19791739,20199 -145481,O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.15883629,23730 -145482,O=C(Nc1cccnc1)c1coc(=O)c2ccccc12,0,0.32601804,10598 -145484,CC(C)CCN1CC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,0,0.060507983,29303 -145487,CCOC(=O)c1sc(NC(=O)CNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)nc1C,0,0.1409702,25293 -145490,CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCCCC2)CC1,0,0.2235746,17885 -145494,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1,0,0.15030093,24521 -145495,O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccoc1,0,0.14242087,25188 -145505,O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1,0,0.15857455,23751 -145507,O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.19322556,20646 -145511,O=C1c2ccccc2C(O)(Cc2ccccc2)N1c1ccc2c(c1)OCO2,0,0.45101643,5484 -145515,CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2nc(-c3cccnc3)nc2N1,0,0.3581955,8993 -145517,COc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1,0,0.49283746,4300 -145524,O=c1cc(Nc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.37804285,8065 -145529,O=C1CCC(Cc2ccccc2)N1,0,0.17726158,22097 -145531,O=C(NCc1cccs1)c1cc(-c2cccs2)on1,0,0.25775442,15189 -145533,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2=O)cc1,0,0.13331106,25903 -145534,COc1ccc(C(=O)Nc2nnc(Cc3cccs3)s2)cc1OC,0,0.44956776,5519 -145541,COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C(c1cccs1)N(C)C2=O,0,0.2633841,14741 -145543,Cc1ncoc1C(=O)Nc1ccc2c(c1)OCCO2,0,0.3010815,12083 -145547,COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1,0,0.1992646,20068 -145549,COc1ccc(S(=O)(=O)n2ccnc2)c2cccnc12,0,0.4188769,6436 -145553,Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c2ccccc21,0,0.15592878,24004 -145555,Cc1c(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C,0,0.08784101,28540 -145558,CCOC(=O)N1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1,0,0.092059046,28382 -145561,COc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O,0,0.32866532,10443 -145564,COc1nonc1NCn1nc(C)cc1C,0,0.14680743,24829 -145565,CN1C(=O)OC(C)(CCc2ccccc2)C1(C)O,0,0.27443677,13919 -145567,CCOC(=O)c1c(NC(C)=O)sc2c(O)c(CN3CCN(CC)CC3)ccc12,0,0.5771375,2530 -145569,NS(=O)(=O)c1ccc(CCNc2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)cc1,0,0.40612164,6920 -145570,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCC(N3CCCCC3)CC2)c1C,0,0.17754318,22073 -145574,CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C,0,0.15924072,23691 -145575,Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,0,0.18183957,21684 -145585,COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC,0,0.30920354,11583 -145587,COc1ccc(-n2nnc3c(SCC(=O)OCc4ccccc4)ncnc32)cc1,0,0.19616562,20358 -145588,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2,0,0.3284885,10453 -145593,CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc21,0,0.09187694,28393 -145594,COc1ccc(CC(=O)N2CCNC2=O)cc1,0,0.16059013,23575 -145599,CCCCS(=O)(=O)N1CN(S(=O)(=O)CCCC)C2NC(=O)NC21,0,0.1715098,22601 -145603,C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1,0,0.2177245,18406 -145607,O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1,0,0.14214924,25200 -145608,Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,0,0.28640947,13064 -145614,Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1,0,0.38369724,7834 -145615,O=C(CCNC(=O)c1ccc(Br)o1)NC1CCCC1,0,0.07843829,28880 -145620,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccnc1,0,0.23690422,16760 -145622,Cc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12,0,0.2406559,16449 -145623,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1,0,0.29353994,12528 -145628,O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,0,0.79828644,287 -145630,Cn1c(=O)c2c(O)cc(=O)n(-c3ccccc3)c2n(C)c1=O,0,0.2251765,17745 -145631,O=C(O)CC1C(=O)OCN1C(=O)OCc1ccccc1,0,0.11126221,27397 -145646,O=C(NCc1cccnc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1,0,0.15516528,24075 -145648,Cc1c(C(=O)N2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12,0,0.33190486,10275 -145653,O=C1CC(c2ccccc2)CC(O)=C1C=NCc1ccco1,0,0.36465463,8664 -145655,CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1,0,0.29775232,12284 -145657,COc1cccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)c1,0,0.22234075,17992 -145658,O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,0,0.5552765,2924 -145663,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1,0,0.083462745,28706 -145676,COC(=O)c1cc2c(s1)CS(=O)C2,0,0.2290531,17423 -145689,CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1,0,0.076797575,28925 -145705,CCOP1(=S)Oc2cc3c(cc2C(C(=O)OC)(C(F)(F)F)O1)OCO3,0,0.24936362,15798 -145714,CC1CCN(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,0,0.14680676,24830 -145718,O=C(NCc1ccco1)c1cc(-c2cccs2)on1,0,0.31233865,11401 -145719,Cn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17621785,22192 -145731,Cn1c(=NC(=O)CSCC(=O)N2CCCC2)sc2ccccc21,0,0.19364177,20599 -145732,COc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.13018979,26116 -145733,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.12654208,26363 -145734,CCn1c(=O)cc(OCC(=O)NCC2CCCO2)c2ccccc21,0,0.23838478,16645 -145738,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,0,0.16283128,23356 -145739,Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21,0,0.38948384,7584 -145745,Oc1c(CN2CCCCC2)cc(COCc2ccccc2)c2cccnc12,1,0.75549245,532 -145746,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.17417452,22359 -145747,CC1(C)CC(n2c(=S)[nH]c3ccccc3c2=O)CCO1,0,0.14364964,25082 -145754,O=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1,0,0.18741272,21182 -145757,Cn1c(=O)cc(OCC(=O)N2CCCc3ccccc32)c2ccccc21,0,0.30920607,11582 -145759,CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1Cc1ccccc1,0,0.46288845,5134 -145761,CCn1c(=O)cc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21,0,0.24213494,16330 -145763,CC(C)N1C(=O)CCC1C(=O)NC1CCCC1,0,0.1456294,24921 -145764,Clc1ss/c(=N\c2ccccn2)c1Cl,0,0.22061174,18143 -145767,CC(=O)NCCn1c(SCC(=O)OCc2ccccc2)nc2ccccc2c1=O,0,0.1333999,25897 -145768,O=C(NCc1ccco1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12509567,26475 -145769,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,0,0.1343962,25809 -145770,O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12,0,0.27089962,14175 -145771,COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,0,0.15109153,24451 -145779,O=c1[nH]c(NCc2ccco2)nnc1Cc1ccccc1Cl,1,0.31812474,11075 -145782,CCOc1ccc(NC(=O)NC2CCOC(C)(C)C2)cc1,0,0.1570136,23903 -145783,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1,0,0.3003067,12129 -145785,CCn1[nH]c(=O)c(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Cl)cc1,0,0.4926809,4310 -145786,CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12,0,0.3602775,8879 -145790,CC1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)CC1,0,0.23543514,16888 -145794,CCOc1ccc(CNC(=O)C2CCC(=O)N2C2CCCC2)cc1OC,0,0.09386032,28302 -145796,c1ccc(Nc2nc(-c3cccnc3)cs2)nc1,0,0.41909018,6433 -145800,COc1ccc(N2C(=O)CCC(C(=O)NCCN3CCOCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.09064247,28439 -145801,C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1,0,0.26036528,14988 -145810,O=C(NCc1ccco1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.37855077,8039 -145818,O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCc2ccccc21,0,0.35327855,9232 -145819,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.14999649,24554 -145826,O=C(CCc1nc(-c2cccs2)no1)Nc1cnc2ccccc2c1,0,0.1943103,20537 -145837,CC1CCN(CCNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.17574242,22243 -145841,O=C(Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.17502289,22299 -145843,O=C(CCn1cccc1)NCc1ccc2c(c1)OCO2,0,0.07459439,28993 -145856,CCc1nnc(SCC(=O)NC2CCCCC2)nc1CC,0,0.23299976,17083 -145860,COc1cccc(N(C(=O)c2ccn[nH]2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1,0,0.4822863,4590 -145865,CCOc1ccc2ccccc2c1/C=N/n1cncn1,0,0.56865484,2691 -145866,Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)n1,0,0.28717133,12998 -145867,O=C1NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,0,0.23454802,16966 -145868,CC(C)(C)C1CCc2onc(C(=O)NC3CCCC3)c2C1,0,0.20472686,19575 -145869,CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCOCC3)ccc2c1=O,0,0.10732465,27621 -145873,CCOC(=O)N1CCC(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)CC1,0,0.25536475,15361 -145875,O=C(c1c(O)c2ccccc2oc1=O)C1CCC1,0,0.23011836,17332 -145879,O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1,0,0.15743776,23856 -145883,O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1,0,0.077531606,28909 -145892,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1,0,0.2853109,13136 -145893,Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,0,0.12866038,26225 -145897,CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,0,0.3023231,12011 -145900,O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1,0,0.13449249,25803 -145908,O=C(Cn1nnc2ccccc21)C1CC1,0,0.14579402,24905 -145917,CC(=O)Oc1cc2c(C(=O)NCCCN3CCOCC3)c(C)oc2c2ccccc12,0,0.5379573,3258 -145919,CCN1C(=O)CSc2ccc(C(=O)NCCCN3CCOCC3)cc21,0,0.21042058,19080 -145926,CCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1,0,0.26984608,14253 -145929,O=C(CCS(=O)(=O)Cc1ccccc1F)NCCCN1CCCCC1,0,0.13978356,25411 -145930,Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)o1,0,0.35168114,9299 -145931,O=C1c2ccccc2N2C(=O)c3ccccc3C2N1O,0,0.50805724,3909 -145932,CN(CCNC(=O)c1cccc(N2CCCC2=O)c1)Cc1ccccc1,0,0.21764185,18416 -145936,Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1,0,0.37447056,8217 -145938,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCc2ccccc21,0,0.19713514,20255 -145957,CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.0888021,28515 -145960,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1,0,0.12508973,26476 -145961,CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1,0,0.23848303,16634 -145963,O=C(Nc1ccccc1)C1=C(O)CC(c2ccco2)CC1=Nc1ccccc1,0,0.6051707,2068 -145971,Cc1ccc(CCN2CC(C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1,0,0.16017403,23609 -145972,CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1,0,0.5402631,3205 -145973,COc1ccc2c(c1)CCc1c(C(=O)N3CCc4ccccc4C3)noc1-2,0,0.6076743,2038 -145977,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc2C1,0,0.2617482,14883 -145980,Cc1ccc(C)n1CCN1CCN(C(=O)c2ccco2)CC1,0,0.21936598,18262 -145981,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCC1,0,0.11855122,26920 -145982,CN(C(=O)c1ccccn1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1,0,0.21427992,18709 -145983,O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.12979811,26142 -145988,CC(=O)NCCc1ccc(S(=O)(=O)NC2OC(=O)c3ccccc32)cc1,0,0.2506739,15694 -145993,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1,0,0.06906095,29121 -145996,O=C(NCc1cccnc1)c1cnc2n(c1=O)CCS2,0,0.18206276,21663 -146001,CCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C,0,0.31179306,11437 -146002,CN1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O,0,0.19815983,20183 -146013,O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCOCC1,0,0.1836828,21532 -146014,Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1,0,0.5136487,3783 -146015,CCc1nnc(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)s1,0,0.21772224,18407 -146021,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1,0,0.28008115,13515 -146024,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCCCC3)cnc21,0,0.13818423,25526 -146025,COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,0,0.32920313,10409 -146026,COc1ccc(CC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,0,0.21844196,18348 -146030,FC(F)(F)c1cc(-c2ccco2)nc(-n2nnc3ccccc32)n1,0,0.59465957,2222 -146031,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)cc1OC,0,0.16035391,23595 -146036,Cc1cccc(N2CCN(CCNC(=O)c3cc4c(s3)CS(=O)(=O)C4)CC2)c1C,0,0.39823657,7235 -146041,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4n(c3=O)CCS4)cc2)c1C,0,0.21633193,18522 -146042,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCOCC2)C1,0,0.20520669,19524 -146047,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.20064823,19944 -146051,CCn1ncc(C2=NOC(C(=O)N3CCC(C(N)=O)CC3)C2)c1C,0,0.4991146,4123 -146052,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2,0,0.08971527,28476 -146053,CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21,0,0.30794924,11658 -146057,COc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1,0,0.1507349,24478 -146060,CC1CC(C(O)c2ccccn2)C(=O)C(C(O)c2ccccn2)C1,0,0.28708375,13006 -146064,COC(=O)c1ccc(CSc2ccccc2C)o1,0,0.27437097,13921 -146065,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)NC1CCCCC1,0,0.069758326,29109 -146071,Cc1ccsc1-c1nc(CSCC(=O)NCCN2CCCC2)c(C)o1,0,0.08746541,28554 -146075,Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1cccc(OCC(C)C)c1,0,0.2916337,12651 -146079,O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F,0,0.2624331,14822 -146090,O=c1cc(NCc2ccco2)[nH]c(=O)n1-c1ccc(Br)cc1,0,0.3743705,8225 -146097,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1,0,0.1487387,24657 -146103,CC1CCCCC1NC(=O)Cn1nc(-c2ccccc2)ccc1=O,0,0.25336552,15498 -146105,O=C(NCCCNC1CCCCC1)c1ccc(/C=N/O)nc1,0,0.23988034,16512 -146107,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccccn3)CC2)c1C,0,0.35791576,9004 -146116,CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1,0,0.28166682,13412 -146119,O=C1CC(c2ccco2)CC(O)=C1C=NCC1NCCc2ccccc21,0,0.32863098,10444 -146124,CCCCn1c(SCC(=O)NCC2CCCO2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.19699445,20275 -146128,COc1ccc(-n2nnc3c(SCC(=O)c4ccccc4)ncnc32)cc1,0,0.2930273,12562 -146134,COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1,0,0.42075112,6380 -146135,CCOC(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.13812359,25531 -146138,O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccco1,0,0.6593459,1338 -146145,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1,0,0.22727461,17579 -146146,CCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCC1,0,0.12512814,26472 -146153,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1Br)NCc1ccco1,0,0.30011386,12149 -146157,O=C(c1ccco1)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1,0,0.4759892,4766 -146160,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,0,0.14023466,25360 -146163,CCn1c(SCC(=O)NCc2ccco2)nc2c(c1=O)SC(C)C2,0,0.15737015,23861 -146172,S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1,0,0.26865005,14340 -146179,Nn1c(-c2ccccn2)nnc1-c1ccccn1,0,0.33206195,10263 -146184,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,0,0.27886015,13589 -146189,CCCCC(=O)NC(Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F,0,0.2931944,12548 -146190,Cc1c(C(=O)NCC2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3,0,0.30655745,11742 -146191,CC1=C(C(N)=O)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,0,0.13473009,25788 -146195,c1ccc(N(c2ccccc2)c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1,0,0.3893388,7595 -146198,Cc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C,0,0.117529884,26981 -146199,Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1,0,0.21835701,18356 -146212,O=C(c1noc2c1CCCC2)N1CCN(Cc2ccccc2)CC1,0,0.18316396,21572 -146214,O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc2ncccn2n1,0,0.22838052,17488 -146218,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCCCC3)CC2)cc1,0,0.096848965,28160 -146219,O=C(CC1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O,0,0.15122497,24433 -146228,Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N(C)Cc1ccccc1,0,0.22384429,17853 -146229,CCCCSc1nc2c(c(=O)[nH]1)CCC2,0,0.108467914,27551 -146231,C1CCN(c2nc3nonc3nc2N2CCCC2)C1,0,0.26518998,14611 -146234,CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1,0,0.11980894,26836 -146235,O=C(O)c1ccccc1C(=O)Nc1n[nH]c(=S)s1,0,0.14029859,25351 -146245,Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,0,0.23563018,16868 -146246,Cn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21,0,0.18922818,21006 -146247,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cnc21,0,0.15263838,24309 -146250,O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2cccnc2)O1,0,0.27747,13703 -146255,O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCC2(CC1)OCCO2,0,0.15942065,23678 -146259,CN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12,0,0.12318222,26623 -146269,CCOC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1,0,0.30220124,12017 -146270,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1,0,0.118044175,26954 -146277,COc1ccc(NC(=O)NCCCN2CCCCC2C)cc1,0,0.24426582,16169 -146279,Cn1c(=O)cc(SCC(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.19230027,20732 -146280,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)n1,0,0.14347713,25094 -146282,O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.16745219,22960 -146283,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1,0,0.090254895,28458 -146287,O=C(Nc1nsc(-c2ccccc2)n1)c1cccs1,0,0.34583014,9555 -146298,CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,0,0.101993285,27906 -146302,Cc1cc(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)no1,0,0.339447,9866 -146303,Oc1c(CN2CCOCC2)cc(-c2ccccc2)cc1CN1CCOCC1,0,0.29218897,12609 -146304,Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1,0,0.14443482,25019 -146305,O=S1(=O)CC2(N3CCOCC3)CCCCCCC21,0,0.18300481,21585 -146308,O=C(COc1ccc(Cl)cc1Cl)Nc1noc2ccccc12,0,0.31522542,11232 -146311,CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1,0,0.11948743,26859 -146315,CC1(C)CC(=O)C2=C(C1)OC(c1cccs1)C(C#N)=C2N,0,0.23508364,16919 -146318,O=C(Nc1nsc(-c2ccccc2)n1)c1ccncc1,0,0.3187288,11045 -146320,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1,0,0.11192179,27360 -146322,COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1,0,0.35981905,8900 -146324,O=C(c1cnccn1)N(c1ccccc1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.18512641,21401 -146328,Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1,0,0.32507375,10647 -146329,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.14977111,24570 -146333,O=C1c2ccccc2-c2nccnc21,0,0.54849535,3039 -146334,Cc1nc2nc[nH]n2c(=O)c1NC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.34527987,9568 -146335,CC(=O)Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1,0,0.3366574,10017 -146339,CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.09185807,28395 -146342,O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1,0,0.15265149,24307 -146343,O=c1cc(N2CCC(Cc3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1,0,0.16198386,23434 -146345,CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1,0,0.24212308,16332 -146348,Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1,0,0.39819717,7238 -146350,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1,0,0.12887421,26207 -146353,CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,0,0.11505698,27151 -146355,CCOC(=O)c1sc2nc(C)n(CC(=O)NCc3ccco3)c(=O)c2c1C,1,0.32647264,10574 -146357,COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)sc2c1,0,0.29188576,12633 -146358,O=C(NCCN1CCOCC1)c1cc(-c2ccco2)on1,0,0.2101604,19109 -146360,CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1,0,0.23942511,16545 -146362,CCOC(=O)N1CCC(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(OC)cc3)CC2)CC1,0,0.13779123,25559 -146363,Cc1cc(=O)n2nc(N3CCCC3C(=O)NCc3ccccn3)sc2n1,0,0.1620677,23427 -146365,Cc1nn(-c2ccc(F)cc2F)c2c1-c1nc(N3CCCC3)ncc1CC2,0,0.5855574,2372 -146368,CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,0,0.117420465,26988 -146371,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCCC(C(=O)OCC)C3)c(C)c2c1=O,0,0.2154876,18604 -146374,COc1ccccc1N(CN1CCCC1=O)C(=O)COc1ccccc1,0,0.13472638,25789 -146377,N=c1oc2c3c4c(cc2cc1C(=O)Nc1ccccc1)CCCN4CCC3,1,0.6733711,1198 -146381,CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12,0,0.2614506,14913 -146382,COc1ccc(C2C(C(=O)N3CCCC3)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.1400399,25379 -146388,Cc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,0,0.26420987,14676 -146393,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1,0,0.25623432,15307 -146395,O=C1CCC(C(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.11274315,27302 -146397,O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1,0,0.20706216,19347 -146399,Cc1ccc2c(c1)N(CCC(=O)NC1CC1)C(=O)C(C)O2,0,0.068012275,29138 -146400,C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21,0,0.87221026,90 -146402,O=C(NCc1cccnc1)c1cc(-c2cccs2)on1,0,0.30818978,11638 -146405,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)(=O)C2,0,0.2109945,19020 -146406,CCOC(=O)N1CCC(NC(=O)CCc2cn(C)c3ccccc23)CC1,0,0.1537824,24221 -146408,O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1,0,0.2195596,18241 -146413,COc1ccc(N2C(=O)CCC(C(=O)N(C)C3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1,0,0.16856998,22851 -146418,CCOc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4o3)c2)cc1Cl,0,0.67080915,1221 -146424,O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1,0,0.25092357,15680 -146425,Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1,0,0.15453026,24138 -146429,Cc1c2c(nc3c(C(=O)NC4CCCC4)cnn13)CCCC2,0,0.4094339,6798 -146439,CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)n2ncnc2N1,0,0.25284386,15524 -146441,CC(=O)N1CCCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.12865269,26226 -146445,CCCc1noc2c1C(c1ccoc1)C(C#N)=C(N)N2,0,0.35236102,9267 -146446,COc1ccc2c(c1OC)C(=O)N1c3ccccc3COC21,0,0.6623823,1308 -146454,COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,0,0.09350837,28314 -146457,CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C,0,0.5237489,3558 -146461,O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCc1ccc2c(c1)OCO2,0,0.28835425,12909 -146462,CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C,0,0.43573806,5922 -146463,COc1ccc2nc(Nc3ccc4c(c3)OCO4)sc2c1,0,0.63398373,1646 -146472,O=C(c1ccco1)N1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1,0,0.15896885,23722 -146473,Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1,0,0.1914875,20823 -146478,COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O,0,0.20153563,19872 -146481,Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2,1,0.597682,2175 -146484,CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1,0,0.14589329,24900 -146489,O=C(c1ccco1)N1c2ccccc2Sc2ccccc21,0,0.30637276,11751 -146493,O=C(NCc1ccco1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.21671765,18486 -146501,O=C(Nc1cccnc1)c1ccc2snnc2c1,0,0.24090032,16425 -146503,O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccn2)CC1,0,0.15976179,23648 -146507,CC1(C)OC(=O)N(Cc2ccco2)C1(C)O,0,0.28937235,12823 -146515,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21,0,0.1708544,22660 -146516,Cc1nc(CNS(=O)(=O)c2cccnc2)cs1,0,0.15124169,24430 -146526,CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1,0,0.106585085,27659 -146531,O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.23252538,17137 -146541,O=C1CNC(=O)/C1=C\N1CCCCC1,0,0.1412494,25266 -146544,CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)CC1,0,0.10233892,27895 -146545,Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCC2)cc1,0,0.25742343,15213 -146547,CC(=O)Oc1cc2c(C(=O)NCCN3CCOCC3)c(C)oc2c2ccccc12,0,0.49670568,4181 -146548,Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1,0,0.1577782,23819 -146555,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCC2)C1,0,0.11589805,27092 -146558,CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1,0,0.15462567,24129 -146559,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC3CCCO3)c(=O)c2c1,0,0.2940025,12504 -146560,CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1,0,0.23416178,16996 -146573,CC(C)NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12,0,0.4462071,5618 -146578,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccs1,0,0.26029035,14991 -146588,COc1ccc(CN2CC(C(=O)NCc3ccccn3)CC2=O)cc1,0,0.15795474,23802 -146589,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,0,0.11855122,26921 -146592,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.22218558,18010 -146593,O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.15872568,23741 -146597,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.103341155,27837 -146605,CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.2954255,12413 -146606,COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1,0,0.16520728,23156 -146609,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1,0,0.2678218,14410 -146613,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1,0,0.10766529,27598 -146615,Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12,0,0.35401884,9206 -146624,Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12,0,0.61986697,1851 -146626,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1,0,0.112599276,27317 -146636,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.10828393,27567 -146645,Cc1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(=O)n(-c2ccccc2)n1C,0,0.19998534,20016 -146658,Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1,0,0.35400966,9207 -146665,O=C1c2ccccc2NC2CCCCCN12,0,0.2525475,15547 -146671,O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.4588281,5258 -146672,C=CCn1sc(=N)c(C#N)c1N,0,0.1866098,21260 -146675,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1cccnc1,0,0.105994575,27698 -146677,O=C(CCn1c(=O)sc2ccccc21)NCc1ccco1,0,0.26429492,14672 -146699,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CCCO1,0,0.13911976,25462 -146701,O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ncccn2)CC1,0,0.09967808,28019 -146704,O=C1c2cccnc2C(O)N1Cc1ccco1,0,0.16530158,23148 -146715,CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1,0,0.15319268,24269 -146723,O=C(CCn1cccc1)Nc1nccs1,0,0.15479481,24112 -146724,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1cccs1,0,0.15183868,24388 -146729,CC(C(=O)N1CCCCC1)n1sc2ccccc2c1=O,0,0.15070722,24481 -146733,CCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1,0,0.20544815,19502 -146735,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cnc[nH]1,0,0.16421686,23231 -146738,COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O,0,0.25975657,15029 -146750,COc1ccc(CCNC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC,0,0.04204459,29497 -146751,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4ccccn4)CC3)c12,0,0.40702233,6895 -146759,Cn1nnnc1SCc1cc(=O)[nH]c2ccccc12,0,0.21982749,18213 -146760,COC(=O)c1sc2ccccc2c1NC(=O)c1cccs1,0,0.40025383,7152 -146770,O=C(c1ccco1)N1CCN(C(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1,0,0.42688605,6160 -146771,Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl,1,0.49109724,4351 -146772,c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12,0,0.37998238,7982 -146776,Cc1cc(NC(=O)Nc2cccs2)no1,0,0.12696365,26340 -146778,O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccn1,0,0.22879422,17448 -146779,CCS(=O)(=O)N1CCCC(C(=O)NC2CCCC2)C1,0,0.28964475,12799 -146780,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCN(c2ncccn2)CC1,0,0.101456024,27932 -146782,Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)N2CCc3ccccc32)c1,0,0.16030541,23599 -146785,CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O,0,0.181537,21712 -146787,CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1,0,0.119481765,26860 -146788,O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1,0,0.28921646,12843 -146791,Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCC3)c(=O)c21,0,0.32827845,10467 -146792,Cc1cn(CC2COC(C)(C)O2)c(=O)[nH]c1=O,0,0.19644664,20318 -146798,CC1CN(C(=O)c2ccccc2)OC(c2ccc3c(c2)OCO3)O1,0,0.28428796,13216 -146802,COC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1,0,0.16129327,23497 -146803,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCOCC1,0,0.05679857,29362 -146815,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc2ccccc2[nH]1,0,0.16174132,23450 -146817,CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1,0,0.56625545,2736 -146822,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1,0,0.27677733,13762 -146824,Cn1c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2n(C)c1=O,0,0.11623833,27070 -146829,O=C(Cn1cccc1)NC1CCCCCC1,0,0.11216434,27346 -146830,CSc1nsc(SC)c1NC(=O)Nc1ccccn1,0,0.14615957,24882 -146831,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.15605614,23990 -146833,O=C(c1cc(-c2ccco2)on1)N1CCOCC1,0,0.10094369,27959 -146835,CCn1c(=NC(=O)CSCC(=O)Nc2nccs2)sc2ccccc21,0,0.12949556,26163 -146839,S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1,0,0.17971787,21883 -146840,Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1,0,0.29081005,12719 -146844,O=C(Nc1cccc2c1CCCC2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.29214287,12615 -146849,CCN(CCCn1c(=S)[nH]c2ncccc2c1=O)c1ccccc1,0,0.37532565,8184 -146853,O=C(O)C1C2CCC(C2)C1C(=O)NCc1ccccn1,0,0.14696226,24813 -146856,COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1,0,0.2915955,12656 -146857,Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccnc3)cc2)c1C,0,0.6023748,2106 -146858,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)c1ccccn1,0,0.15341055,24254 -146859,O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2,0,0.13323592,25906 -146865,O=C(Cn1ncc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.2907516,12723 -146867,O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NCc1ccc(F)cc1,0,0.11973732,26840 -146874,CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)CC1,0,0.12418207,26551 -146883,O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2,0,0.3595492,8923 -146888,FC(F)(F)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CCCCC2,0,0.4321677,6018 -146893,O=C(CCSCCc1ccncc1)NCCCN1CCOCC1,0,0.08100802,28787 -146901,COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1,0,0.42855826,6121 -146903,CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,0,0.14727981,24784 -146908,CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1ccc2c(c1)OCO2,0,0.11392149,27235 -146910,Cc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2cc3occc3n12,0,0.108725384,27540 -146913,O=C(CN1CCOc2ccccc21)NCc1cccs1,0,0.20855953,19243 -146923,c1nc(NCC2CCCO2)c2[nH]cnc2n1,0,0.23001474,17343 -146927,O=C(Cc1coc(-c2ccc(F)cc2)n1)NC1CCCCC1,0,0.13719624,25598 -146932,CCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O,0,0.28585178,13099 -146933,O=C1C=C(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C2(CCCCC2)O1,0,0.24177578,16358 -146934,O=C(c1csc2c1CCCCC2)N1CCC2(CC1)OCCO2,0,0.21356802,18772 -146937,Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)s3)o2)no1,0,0.09656638,28176 -146939,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1,0,0.15480168,24109 -146945,O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.14603375,24893 -146946,CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1,0,0.14477898,24993 -146951,CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C,0,0.63411564,1644 -146957,Cc1nccn1CCc1n[nH]c(=S)n1Cc1ccccc1,0,0.14394985,25060 -146958,CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N,0,0.56831986,2695 -146959,CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O,0,0.17131111,22620 -146960,O=C1CSC(c2cccnc2)N1C1CCCCC1,0,0.11755284,26979 -146965,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,0,0.57507014,2570 -146969,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.16073698,23560 -146972,COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12,0,0.28858575,12888 -146974,O=C1OC2CC3CC1CC(O)(C3)C2,0,0.29922447,12204 -146977,CN(C(=O)c1ccc(=O)[nH]c1)C1(C(=O)NC2CCCCC2)CCCCC1,0,0.11179379,27370 -146979,O=C(c1cc(=O)[nH]c2ccc(Br)cc12)N1CCC2(CC1)OCCO2,0,0.19471657,20503 -146985,Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21,0,0.85357916,126 -146993,O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2,0,0.73634875,653 -147001,O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCc2ccccc2C1,0,0.150337,24520 -147005,COC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O,0,0.043040767,29494 -147007,CC(=O)c1c(C)[nH]c(C(=O)N2CCC3(CC2)OCCO3)c1C,0,0.26392195,14700 -147009,Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0,0.15499866,24090 -147012,CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21,0,0.19268122,20703 -147015,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)CC1C,0,0.22623713,17662 -147019,O=C1NC(c2cccs2)Oc2ccccc21,0,0.27135286,14138 -147022,CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.22357109,17887 -147023,O=C1CCN2C=Nc3cccc4ccc1c2c34,0,0.5285785,3450 -147024,Cc1nn(Cc2ccc(C(=O)N3c4ccc(F)cc4CCC3C)o2)c(C)c1Br,0,0.53944266,3228 -147027,O=c1[nH]c2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2,0,0.21074602,19045 -147029,O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1,0,0.14254954,25173 -147030,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.11476223,27175 -147032,CC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1,0,0.18151625,21713 -147035,COc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC,0,0.14563742,24920 -147038,Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1,0,0.18361668,21535 -147040,CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)CC1,0,0.09759143,28132 -147043,Cc1ccc(Cn2c(C(=O)NCCCN3CCOCC3)cc3sccc32)cc1,0,0.34169427,9753 -147044,COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O,0,0.20421223,19612 -147047,Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCCNC3=O)cc2)n1,0,0.13191433,26000 -147055,CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1,0,0.13073109,26087 -147064,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21,0,0.13198318,25993 -147069,O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1C1CCCCC1,1,0.33503914,10101 -147070,O=C(O)CCc1nc(-c2cccs2)no1,0,0.19214772,20751 -147074,CCN1CCCC1CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1,0,0.27255273,14066 -147075,O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1,0,0.14064644,25325 -147078,Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)cc1,0,0.1788899,21965 -147079,COc1ccc(N2Cc3cccc(C(=O)N4CCOCC4)c3C2=O)cc1,0,0.28781065,12948 -147081,CC(NC(=O)Oc1ccccc1)C(c1cccs1)N1CCOCC1,0,0.17365728,22410 -147085,CCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(Br)cc2)CC1,0,0.23093183,17259 -147086,N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N,0,0.55834484,2864 -147090,O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1,0,0.15132292,24427 -147091,CC1=C(C#N)C(c2ccoc2)C(C(=O)OCc2ccccc2)=C(N)S1,0,0.5439951,3134 -147098,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1,0,0.091886856,28392 -147102,COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1,0,0.46502018,5068 -147104,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.19464715,20510 -147105,CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1,0,0.35555798,9112 -147114,CN1CCCCCC1=NC1=C(C#N)CCCC1,0,0.35221833,9276 -147116,CCOC(=O)N1CCN(C(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1,0,0.4230406,6301 -147124,O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.19300641,20672 -147146,CCN1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1,0,0.21410054,18729 -147149,c1ccc(-c2nc(NC3CC3)nc(-n3ccnc3)n2)cc1,0,0.17009345,22725 -147151,CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.2993221,12197 -147153,CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1,0,0.19484998,20490 -147154,CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1,0,0.3054901,11811 -147156,CCN1C(=O)c2cccc3c(NC(=O)c4cccc(N5C(=O)CCC5=O)c4)ccc1c23,0,0.38074917,7950 -147158,O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCO2,0,0.15601872,23996 -147159,CN(CCc1ccccn1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O,0,0.044060748,29485 -147161,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1C1CCCCCC1,0,0.094805785,28260 -147164,O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccnc1,0,0.19364013,20600 -147166,Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1,0,0.1880995,21113 -147173,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.17392725,22385 -147176,COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1,0,0.34151164,9765 -147177,Cn1nccc1C(=O)NCCN1C(=O)OC(C)(C)C1(C)O,0,0.1532878,24265 -147180,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCC4=CCCCC4)C3)sc2n1,0,0.14771304,24746 -147181,Nn1cnn(Cc2ccccc2)c1=S,0,0.31518158,11236 -147185,O=C(c1ccc(N2CCCC2=O)cc1)N1CCOCC1,0,0.09367709,28309 -147190,O=C(Cn1ccc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.35484374,9149 -147197,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2nsnc12,0,0.3433104,9657 -147201,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,0,0.20394877,19631 -147204,O=C(O)c1cccnc1SCC(=O)N1CCCCCC1,0,0.04375459,29489 -147205,CCOC(=O)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.17381911,22394 -147210,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.5318095,3370 -147212,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCC1,0,0.18087125,21774 -147228,CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O,0,0.289012,12860 -147231,COc1ccc(C2C(C(=O)N3CCN(C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1,0,0.22959219,17381 -147235,CC(=O)N1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c2ccccc21,0,0.5313359,3381 -147252,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,0,0.17742436,22086 -147255,Cc1ccc(-c2noc(CSc3nc(N)cc(N)n3)n2)cc1,0,0.17763403,22068 -147257,COC(=O)c1cc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cn1C,0,0.13349105,25887 -147258,CCOC(=O)C1C(=O)NC23CCCC2C1c1ccccc1O3,0,0.0764475,28938 -147259,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12,0,0.62019736,1846 -147261,COc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC,0,0.08127496,28773 -147269,COc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12,0,0.7669063,452 -147270,OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21,0,0.26767957,14422 -147272,O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1,0,0.21257044,18875 -147273,Cc1cc(NC(=O)C2CC(=O)OC2c2ccccc2)no1,0,0.10836374,27562 -147278,CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21,0,0.19397682,20570 -147279,CCOC(=O)c1[nH]c(C)c(C(=O)NCCC2=CCCCC2)c1C,0,0.32615647,10592 -147284,COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC,0,0.24864134,15849 -147289,Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1,0,0.5503631,3011 -147295,O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1,0,0.15691441,23910 -147298,O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(C(=O)c2ccco2)CC1,0,0.09237283,28365 -147305,CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)C1,0,0.19648482,20315 -147313,CN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.12821251,26248 -147314,CCOc1cc(NC2CS(=O)(=O)CC2O)c(OCC)cc1NC(=O)c1ccccc1,0,0.27195445,14102 -147318,CC(C)OCCCN1C(=O)c2ccccc2C1C(=O)NC1CCCCC1,0,0.10830858,27564 -147323,O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCCC1,0,0.157494,23852 -147329,c1ccc(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1,0,0.16903584,22813 -147333,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.13221106,25978 -147340,Cc1cccc2nc(Cn3c(=O)n(CCCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12,0,0.17095087,22654 -147346,CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1,0,0.10914298,27516 -147348,O=C(c1csc2ccccc12)N1CCN(c2ccccn2)CC1,0,0.34844667,9431 -147349,CC12CCCCC1c1ccccc1C(=NCC(=O)O)N2,0,0.22983365,17360 -147351,Cc1ccc(N(CC(=O)N2CCN(C3CCCCC3)CC2)S(=O)(=O)c2cccnc2)cc1,0,0.1828992,21596 -147353,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,0,0.21391419,18744 -147360,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,0,0.09104968,28424 -147366,COc1ccc(CN2CCN(C(=O)C3CC(=O)N(C4CCCCCC4)C3)CC2)c(OC)c1OC,0,0.17514583,22279 -147368,Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)no1,0,0.10599642,27697 -147369,CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C,0,0.4184261,6455 -147370,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCCC2)cc1,0,0.13884428,25478 -147373,Nc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1,0,0.2736255,13984 -147380,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C)C2)cc1,0,0.16148227,23479 -147383,Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2,0,0.39746615,7268 -147384,Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12,0,0.46603772,5035 -147388,O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccccc1,0,0.24970995,15764 -147398,CCN1CCCC1CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C,0,0.16030757,23598 -147400,COC(=O)c1cn(NC(=O)CC2CCCCC2)c(=O)c2ccccc12,0,0.17184545,22567 -147404,COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC,0,0.268454,14355 -147407,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCCC2C)cc1,0,0.18997851,20955 -147418,COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC,0,0.053907678,29399 -147428,CC1=C(C(=O)Nc2cccnc2)C(c2ccccn2)n2nnnc2N1,0,0.2464624,16009 -147433,CSc1nsc(SC)c1NC(=O)N1CCCC1,0,0.14660087,24840 -147461,Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1,0,0.15667535,23936 -147472,[O-][N+]12CC[N+]([O-])(CC1)c1ccccc12,0,0.23790969,16681 -147474,O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1,0,0.24791639,15898 -147477,O=C(Oc1nsnc1N1CCOCC1)N(c1ccccc1)c1ccccc1,0,0.31800532,11079 -147482,Cn1c(=O)c2c(nc(Sc3n[nH]c(N)n3)n2Cc2ccccc2Cl)n(C)c1=O,0,0.2612487,14926 -147485,Cc1cc2ccccc2n1CCNC(=O)C1CCCC1,0,0.18174466,21689 -147486,CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccncc1,0,0.104754165,27766 -147492,COc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1,0,0.22051111,18157 -147493,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1,0,0.175003,22300 -147499,Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O,0,0.06323866,29239 -147506,CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.24427424,16167 -147508,CCOC(=O)N1CCN(C(=O)C2CCC(=O)N2C(C)C)CC1,0,0.08458206,28670 -147513,O=C(CCNS(=O)(=O)c1cccs1)Nc1nccs1,0,0.25732306,15220 -147520,COc1ccc(Nc2ncc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc23)cc1,0,0.54496515,3108 -147532,O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCOCC1,0,0.06684411,29165 -147535,Cc1cc(NC(=O)C2CCCC2)nc2c1c(=O)oc1ccccc12,0,0.3873484,7687 -147537,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.23930517,16554 -147539,O=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1,0,0.17589398,22223 -147542,O=C(CCNS(=O)(=O)c1cccc2nonc12)NCc1cccs1,0,0.20869024,19229 -147543,O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccco1,0,0.14470941,24998 -147545,CN(CCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)Cc1ccccc1,0,0.09519597,28237 -147546,COc1ccccc1N1CCN(C(=O)C2CC=CCC2C(=O)O)CC1,0,0.16030762,23597 -147548,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O,0,0.10303397,27858 -147553,c1ccc2c(c1)CCCn1nnnc1-2,0,0.19605076,20369 -147557,O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCC1,0,0.13678762,25629 -147565,COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1,0,0.30776086,11669 -147567,Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)CCc1ccco1,0,0.16766144,22935 -147568,COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1,0,0.59918964,2152 -147573,O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2,0,0.49253315,4313 -147575,CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.12383116,26584 -147580,CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1,0,0.10666058,27655 -147585,CCN1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1,0,0.2792794,13563 -147590,O=C(NCC1CCCO1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.34300652,9673 -147592,CN(C(=O)CSc1nc2c(c(=O)[nH]1)CCCC2)C1CCCCC1,0,0.06858798,29129 -147595,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O,0,0.25012788,15733 -147596,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.09120639,28420 -147598,Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCCC2C)o1,0,0.18637168,21273 -147602,O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1,0,0.18284707,21600 -147603,COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,0,0.22513665,17750 -147608,CNc1csc(C)c(C)c1=O,0,0.18065149,21791 -147609,CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3nc(C)cs3)C(C)C)ccc21,0,0.11625885,27067 -147614,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12,0,0.1339726,25848 -147616,O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCC1CCCO1,0,0.13345492,25888 -147621,CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1,0,0.3664512,8579 -147629,O=S(=O)(NCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2,0,0.301846,12039 -147635,O=C(Nc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1)c1ccco1,0,0.15342088,24253 -147637,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2CC1C,0,0.12025307,26803 -147646,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1,0,0.23743099,16720 -147647,Cc1cc(NC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1,0,0.37595043,8151 -147654,COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1,0,0.5506648,3004 -147655,Cc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1,0,0.080857255,28794 -147657,O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCCO2)cc1,0,0.2172194,18449 -147662,O=C1c2ccccc2CCC1C(O)c1ccccn1,0,0.49974114,4109 -147679,CC(=O)c1c(C)[nH]c(C(=O)NCCCN2CCCC2)c1C,0,0.21949667,18247 -147683,O=C(CN1CCN(Cc2ccccc2Cl)C1=O)NC1CCCCCCC1,0,0.1770514,22116 -147689,COc1ccc(OC)c(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(O)c(OC)c2)c1,0,0.7946654,306 -147713,O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.24308577,16272 -147717,CC1CC(=O)N(CC(=O)NCc2ccco2)c2ccccc2S1,0,0.1252569,26456 -147722,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1,0,0.18699868,21224 -147734,Cc1c(NS(=O)(=O)N2CCCC2)c(=O)n(-c2ccccc2)n1C,0,0.14287733,25153 -147744,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,0,0.108297676,27565 -147751,O=C(NC(NC1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1,0,0.26263908,14803 -147752,CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1,0,0.4739921,4823 -147754,CN(CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)Cc1ccccc1,0,0.10474506,27767 -147762,CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C,0,0.33702132,9990 -147768,CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(C)N1OC(=O)c1ccco1,0,0.10426613,27789 -147771,CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.20541345,19505 -147774,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCN(C/C=C/c2ccccc2)CC1,0,0.07753111,28910 -147775,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,0,0.11583092,27095 -147778,O=C(NC1CCCC1)C1CC(=O)N(C2CCCCCCC2)C1,0,0.22997199,17349 -147779,O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2,0,0.2326338,17120 -147783,CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,0,0.21653041,18501 -147790,Cc1ocnc1C(=O)Nc1ccc(Cl)cc1,0,0.36674032,8565 -147793,Cc1nc2c(C(=O)NCCC3=CCCCC3)c[nH]n2c(=O)c1Cl,0,0.26265153,14802 -147794,Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCc5ccccc54)CC3)sc2n1,0,0.37559953,8171 -147798,C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1,0,0.38405648,7816 -147800,Cc1cccn2cc(CNC(=O)CC3CCCC3)nc12,0,0.1733647,22433 -147805,CC(=O)C1C(c2ccc3ncccc3c2)NC(=O)NC1(O)C(F)(F)F,0,0.24579483,16064 -147807,O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.11410342,27225 -147813,O=C(CSc1ncccc1C(=O)O)NCCC1=CCCCC1,0,0.049504805,29442 -147819,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.14961983,24584 -147822,O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1,0,0.20172282,19855 -147837,Cc1cc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)no1,0,0.07074587,29087 -147843,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,0,0.16674308,23020 -147845,CCOC(=O)N1CCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1,0,0.15243177,24330 -147847,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1,0,0.19072196,20879 -147848,O=C(CSCc1cccs1)N1CCCC1,0,0.13069542,26091 -147850,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1=O,0,0.14653398,24844 -147854,Cc1noc(C)c1S(=O)(=O)NC1CCCc2ccccc21,0,0.38730457,7689 -147856,O=C(Nc1cccs1)NC1CCCC1,0,0.3287025,10441 -147858,CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3,0,0.21142797,18979 -147866,Cc1cccc(-n2nnc(C(=O)NCc3ccccn3)c2N)c1,0,0.2701364,14232 -147874,Cc1ccc(OCCN2C(=O)CSC2=O)cc1,0,0.20473482,19573 -147875,CC1=C(C(=O)N2CCC3(CC2)OCCO3)C2(CCC(C)CC2)OC1=O,0,0.19512399,20461 -147879,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.10510815,27746 -147884,COc1ccc(C(CCc2ccc(C)o2)NC(=O)Nc2ccc(OC)cc2OC)cc1,0,0.66476804,1283 -147885,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,0,0.15159076,24406 -147886,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1ccco1,0,0.113734335,27250 -147898,O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1,0,0.32587186,10602 -147900,CCOC(=O)N1CCN(C(=O)CCCN2C(=O)CSc3nc(C)cc(C)c32)CC1,0,0.16801697,22903 -147902,c1nc(N2CCCC2)c2[nH]cnc2n1,0,0.23605858,16835 -147906,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1CCc1ccccc1,0,0.090564035,28445 -147909,O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1,0,0.40531498,6958 -147918,O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C2CCCC2)CC1,0,0.11805593,26953 -147919,CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)C1CCCCC1,0,0.23863146,16620 -147920,CCCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1,0,0.1935184,20620 -147925,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(OC(C)=O)C1OC(C)=O,0,0.1275633,26292 -147932,O=C(NCc1cccnc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1,0,0.12900387,26199 -147938,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1,0,0.12292096,26641 -147939,CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(C)=O,0,0.18471429,21435 -147944,CC(C(=O)Nc1cccnc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.08692045,28582 -147961,O=C(NCCN1CCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0,0.1419286,25216 -147976,O=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2,0,0.22495906,17762 -147988,COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2,0,0.4158341,6562 -147990,O=C(CCNS(=O)(=O)c1cccs1)NCc1cccs1,0,0.16985306,22748 -147993,CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,0,0.27116343,14156 -147997,Nc1nc(C2CC2)c(Sc2sc(N)nc2C2CC2)s1,0,0.60652256,2053 -147999,c1c2c(cc3sc(N4CCCCC4)nc13)OCCO2,0,0.37012938,8400 -148003,CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2,0,0.22810498,17505 -148008,O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CCCCCCC1,0,0.16537507,23138 -148014,O=C(NCc1ccco1)Nc1cccs1,0,0.30526274,11825 -148017,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.11479201,27171 -148020,Cc1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)no1,0,0.05415701,29393 -148025,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccco4)C3)sc2n1,0,0.23020828,17326 -148026,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21,0,0.30276638,11973 -148038,CCOC(=O)N1CCC(NC(=O)c2cc3sccc3n2CC)CC1,0,0.17181087,22568 -148039,CCn1cc(CNC(=O)C2C3CCC(C3)C2C(=O)O)cn1,0,0.1743829,22343 -148041,O=C(CSc1nc2ccccc2[nH]1)NCCN1CCCCC1,0,0.07006488,29100 -148042,COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O,0,0.45902628,5253 -148047,Cc1nc(S(=O)(=O)N(C)Cc2ccccc2)c(C#N)c(C)c1Cl,0,0.47469813,4810 -148048,Cc1ccccc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.1933651,20634 -148052,Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1,0,0.4639173,5093 -148053,Cc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2,0,0.19498391,20474 -148057,O=C1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2SC1N1CCOCC1,0,0.2973439,12301 -148060,O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CCCC1,0,0.2735353,13989 -148065,O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.17816192,22029 -148069,O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1,0,0.4597881,5231 -148076,O=C(NCC(c1cccnc1)N1CCOCC1)c1cccc(Cl)c1,0,0.2381152,16662 -148077,COC(=O)c1cn(NC(=O)C2COc3ccccc3O2)c(=O)c2ccccc12,0,0.22219841,18007 -148079,COc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21,1,0.44311294,5708 -148083,CCCS(=O)(=O)N1CCC(C(=O)NCCCN(C)Cc2ccccc2)CC1,0,0.17875467,21985 -148088,Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.28670222,13039 -148093,O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.12033627,26797 -148096,Cn1cccc1C1(C(F)(F)F)NCCNC1=O,0,0.30901676,11592 -148115,COc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1,0,0.43609518,5908 -148118,Cn1c(C(=O)NCC2CCCO2)cc2oc3ccccc3c21,0,0.27541366,13855 -148119,O=C(Cc1coc(-c2ccc(F)cc2)n1)Nc1ccccc1,0,0.17958972,21898 -148120,O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.20256913,19766 -148123,Cc1cc2c(cc(C(=O)NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)o1,1,0.4431133,5707 -148124,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCOCC3)c21,0,0.20503825,19540 -148125,O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3,0,0.4596362,5236 -148126,COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(C)CC3)n2)cc1,0,0.09158615,28401 -148128,O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O,0,0.43267724,6005 -148129,Cc1ccc(NC(=O)NC(=O)N(c2ccccc2)S(C)(=O)=O)cc1,0,0.19331464,20640 -148131,O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.4819253,4600 -148134,O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1,0,0.087239355,28565 -148137,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCC1,0,0.11464061,27186 -148139,CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.12391281,26581 -148140,CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F,0,0.26073918,14964 -148143,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCc2ccccc21,0,0.20721589,19334 -148144,Cc1nnc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,0,0.15757208,23840 -148155,CC(=O)N(CC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O)Cc1ccccc1,0,0.29479745,12451 -148157,O=C(NCCN1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1,0,0.10159342,27925 -148161,CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O,0,0.24944726,15792 -148172,O=C(NCc1nnc(SC/C=C/c2ccccc2)o1)c1ccco1,0,0.24669811,15994 -148173,O=C(C1CCC(=O)N1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1,0,0.102010556,27903 -148175,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1,0,0.1594137,23679 -148178,N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12,0,0.7803458,381 -148190,CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1,0,0.14149971,25243 -148192,O=C(CCNS(=O)(=O)c1ccc(Br)s1)NC1CCCC1,0,0.20584612,19456 -148207,COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCCO5)oc3nc2c1,0,0.7039688,900 -148210,Cc1cc2oc(=O)cc(C)c2c(=O)o1,0,0.42627242,6185 -148211,O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCOCC1,0,0.054109875,29395 -148214,COC(=O)c1cc(=O)n(C2CC2)c(=NC2CC2)s1,0,0.20382749,19640 -148218,CC1CCCCN1CCNc1nc(=S)[nH]c2ccccc12,0,0.23233743,17149 -148220,CCn1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C,0,0.33634987,10036 -148221,CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1,0,0.333251,10194 -148238,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1CCCO1,0,0.23015209,17330 -148249,c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1,0,0.54750526,3059 -148250,O=C(Nc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2,0,0.3040202,11908 -148252,O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,0,0.17229037,22519 -148257,OCC1N=C(c2ccccn2)OC1c1ccccc1,0,0.67744195,1166 -148258,O=C1C2CCCN2C(c2ccncc2)N1c1ccc(Cl)c(Cl)c1,0,0.21592563,18562 -148259,COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1,0,0.1783752,22013 -148269,Cn1nc(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,0,0.26106068,14938 -148274,CC1CC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2S1,0,0.12740341,26302 -148276,CCOC(=O)N1CCN(C(=O)CC(C(=O)N2CCc3ccccc32)n2ccnc2)CC1,0,0.13867536,25498 -148278,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCC3)cc2CC1C,0,0.1835171,21547 -148301,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)N1CCC2(CC1)OCCO2,0,0.19066823,20885 -148304,COc1ccc(CNc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc1,0,0.45009935,5504 -148325,CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.27557108,13841 -148331,Cn1c2ccccc2c2c(C(=O)NCC3CCCO3)cn(C3CCCC3)c(=O)c21,0,0.29115385,12697 -148334,O=C(c1cccs1)N1CCN=C1SCc1cccnc1,0,0.16448414,23212 -148338,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21,0,0.2886436,12883 -148342,CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C,0,0.22756292,17549 -148355,CCOC(=O)N1CCC(NC(=O)c2cccnc2SC)CC1,0,0.19385967,20579 -148357,O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1,0,0.25388333,15461 -148364,COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N3CCN(C)CC3)n2)cc1,0,0.6811552,1120 -148369,Cc1sc2ncn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.15571001,24021 -148386,O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.23239212,17145 -148387,COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1,0,0.41806957,6478 -148390,O=C(NCc1ccco1)c1cc(-c2ccncc2)nc2ccccc12,0,0.48182184,4602 -148398,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1,0,0.37794566,8071 -148400,Cc1ccc(S(=O)(=O)NCCN=C(CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1,0,0.25002822,15741 -148401,O=C(Nc1ccc2c(c1)OCCO2)c1cnc2ccccn2c1=O,0,0.29357612,12527 -148407,Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,0,0.27693316,13750 -148410,CC12CN3CC(C)(CN(C1)C3c1ccncc1)C2=O,0,0.12948585,26165 -148417,O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,0,0.06881109,29128 -148420,O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1,0,0.14594893,24897 -148426,Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCCCCC3)ccc21,0,0.1917153,20790 -148431,CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)N2CC(C)CC(C)C2)c1=O,0,0.053394668,29404 -148432,c1ccc(CC2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1,0,0.40121824,7109 -148433,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)N1CCCc2ccccc21,0,0.24051072,16458 -148437,CS(=O)(=O)N1CCCC(C(=O)NC2CCCCCCC2)C1,0,0.29925248,12203 -148440,O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,0,0.27784625,13667 -148441,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1,0,0.19990489,20022 -148447,CCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2CCN2CCOCC2)cc1,0,0.30454648,11862 -148448,CCC1Oc2ccc(C)cc2N(CC(=O)NCCN2CCCCCC2)C1=O,0,0.13944724,25439 -148462,COC(=O)c1cc2ccsc2n1CC(=O)NCC1CCCO1,0,0.13574097,25701 -148465,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21,0,0.22936517,17396 -148466,CCOC(=O)c1ccc(COC(=O)c2nonc2N)cc1,0,0.23787828,16685 -148470,O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1,0,0.1645566,23203 -148475,O=C(NCC1CCCO1)C1CC(=O)N(C2CCCCCC2)C1,0,0.17078578,22665 -148478,Cc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12,0,0.124369346,26535 -148481,O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,0,0.16771477,22931 -148483,COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1,0,0.5891936,2322 -148499,CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.07408851,29006 -148501,Cc1cc(NC(=O)c2noc3c2CCCC3)n(-c2ccccc2)n1,0,0.15420476,24170 -148503,Cc1cc(NC(=O)c2noc3c2CCCCC3)no1,0,0.11453211,27196 -148504,Cc1c(NC(=O)c2cc(-c3cccs3)on2)c(=O)n(-c2ccccc2)n1C,0,0.31141543,11459 -148505,CN1CCN(CCCNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1,0,0.20006709,20005 -148513,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC=C(c2ccccc2)CC1,0,0.14501266,24976 -148514,Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)N2CCOCC2)o1,0,0.07555631,28968 -148519,O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1,0,0.1732128,22447 -148522,COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1OC,0,0.06378481,29227 -148528,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1CCCN1CCOCC1,0,0.112830035,27297 -148529,Cc1noc(C)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1,0,0.1692595,22799 -148531,CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1CCN1CCOCC1,0,0.12792432,26267 -148544,COc1ccc(CN2CC(C(=O)N3CCOCC3)CC2=O)cc1,0,0.10098736,27956 -148558,CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12,0,0.6284857,1724 -148559,O=C1NCCN1CCNS(=O)(=O)c1ccc2ccccc2c1,0,0.29725796,12304 -148562,COC(=O)c1cc2c(cc1NC(=O)CSCCc1ccccn1)OCO2,0,0.07280103,29034 -148563,O=C(NCc1ccccn1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.110282555,27456 -148569,COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2,0,0.44597265,5625 -148571,Cc1ccc2c(c1)N(CC(=O)NC1CCCc3ccccc31)C(=O)CO2,0,0.30210847,12023 -148576,FC(F)(F)c1cc(-c2cccs2)nc(NCc2ccco2)n1,0,0.49901193,4126 -148583,CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.121771544,26710 -148586,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCC1,0,0.16312727,23322 -148589,CC(=O)C1C(=O)C=C(c2ccco2)CC1c1ccccc1,0,0.32226443,10820 -148592,O=C1OC(NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl,0,0.2501531,15731 -148594,CC(=O)Nc1sc2c(c1C(c1cccs1)N1CCOCC1)CCCC2,0,0.33359772,10174 -148595,Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1,0,0.41754758,6496 -148599,CCOC(=O)c1c(C)c(C(=O)NCCCN2CCCC2=O)c(C)n1CC,0,0.24113682,16404 -148600,Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCC3)CC2)cc1,0,0.1781862,22026 -148606,CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,0,0.18534678,21376 -148608,COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC,0,0.12498379,26482 -148611,Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1,0,0.15025821,24525 -148617,Cc1nonc1NC(=O)Nc1cccnc1,0,0.20083477,19927 -148622,O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)OC2C3C=CC(C3)C12,0,0.102511,27883 -148625,COC(=NC1CCCC1)C(O)c1c[nH]c2ccccc12,0,0.1478663,24728 -148630,Cc1ccc2c(c1)N(CCC(=O)NCC1COc3ccccc3O1)C(=O)CO2,0,0.2000767,20003 -148632,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)CCC2,0,0.14249599,25178 -148634,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccnc1,0,0.16493483,23180 -148639,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc21,0,0.2451381,16104 -148641,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)O1,0,0.7618181,483 -148644,CN1C(=O)CSc2ccc(NC(=O)N3CCC(N4CCCCC4)CC3)cc21,0,0.16613145,23070 -148649,O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21,0,0.33991835,9847 -148654,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1cccnc1,0,0.17285298,22468 -148658,O=C(NCC1CCCO1)C1CCC(=O)N1CCc1ccccc1,0,0.13099918,26065 -148661,CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1,0,0.13020603,26115 -148662,c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1,0,0.253447,15496 -148663,Cc1ccc(-c2cn3c(=S)[nH]nc3s2)cc1,0,0.3235544,10741 -148664,CCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2sccc21,0,0.30023143,12139 -148669,O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,0,0.2088274,19216 -148671,O=S(=O)(NC1CCCc2ccccc21)c1cnc[nH]1,0,0.28248546,13360 -148672,O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)C2CCCO2)cc1,0,0.19408453,20560 -148673,COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)c1ccco1,0,0.5579504,2874 -148675,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1,0,0.45705748,5301 -148683,O=C(NCCCn1ccnc1)c1noc2c1CCCC2,0,0.16251767,23383 -148689,COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cccs1)N(C)C2=O,0,0.16863665,22846 -148693,COc1ccc(N(C(=O)C2CCCCC2)C2C=CS(=O)(=O)C2)c(OC)c1,0,0.18879417,21045 -148701,O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1,0,0.23238781,17146 -148704,O=C(CCc1ccccc1)Nc1ncn[nH]1,0,0.24472564,16138 -148707,O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,0,0.1963683,20330 -148708,Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.27538648,13860 -148709,C=C1N(CCCCCC(=O)O)C(=O)OC12CCCCC2,0,0.16871372,22839 -148712,COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1,0,0.23330837,17062 -148716,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccn2)CC1,0,0.20006599,20006 -148717,O=C(NCC(c1cccnc1)N1CCOCC1)c1ccco1,0,0.19392361,20575 -148723,CCOC(=O)N1CCN(C(=O)CCSCCc2ccncc2)CC1,0,0.08681807,28584 -148724,O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(C2CCCCCC2)C1,0,0.118100144,26946 -148725,CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCCc4ccccc43)ccc2O1,0,0.20069784,19942 -148729,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1,0,0.14403945,25046 -148738,CC(C)C1CC(O)(C2(O)CCCCC2)ON1,0,0.36783135,8511 -148748,Cn1c(=O)cc(OCC(=O)NCc2ccccn2)c2ccccc21,0,0.22408472,17838 -148754,CC(=O)N1CCCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21,0,0.31916326,11012 -148755,O=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2ccccc2)c1,0,0.1954895,20422 -148756,CCOC(=O)CN1C(=O)SC(CC(=O)Nc2nccs2)C1=O,0,0.17576784,22238 -148763,C=CCn1c(NC(=O)c2ccc(C)cc2)c(C#N)sc1=N,0,0.4567656,5312 -148767,CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)s2)CC1,0,0.15902895,23712 -148769,CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21,0,0.45635116,5324 -148771,CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1,0,0.17973208,21880 -148774,COC(=O)C(Cc1cncn1COCc1ccccc1)NC(=O)OC(C)(C)C,0,0.16469224,23192 -148777,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21,0,0.6743941,1191 -148778,CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,0,0.26885638,14325 -148781,COc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1,0,0.30027258,12132 -148787,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12,0,0.105369285,27730 -148794,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,0,0.14870472,24659 -148801,Cc1sc2ncn(CC(=O)NCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,0,0.12568034,26432 -148803,CC1CCCCC1NC(=O)C1Cc2ccccc2CN1S(C)(=O)=O,0,0.2247881,17776 -148807,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1,0,0.21896045,18307 -148815,CC(=O)Nc1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,0,0.27610338,13804 -148816,CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1,0,0.75900424,505 -148819,CN1C(=O)CC(N2CCN(C(=O)CN3CCCC3)CC2)C1=O,0,0.07626494,28946 -148820,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCC1CCCO1,0,0.13784963,25556 -148824,O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccn1,0,0.15048422,24508 -148829,CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1,0,0.11551018,27119 -148837,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.198031,20191 -148862,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCOCC3)cc2s1,0,0.09672021,28168 -148863,CCN1CCCC1CNC(=O)c1csc2c1CCCC2,0,0.26455572,14648 -148868,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(c2ccccc2)CC1,0,0.06201279,29267 -148873,CC(=O)Nc1nonc1NC(=O)CSc1ncn[nH]1,0,0.099852555,28010 -148875,O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1,0,0.24252881,16310 -148876,O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1,0,0.11062077,27437 -148878,CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c2cccnc12,0,0.69584894,971 -148896,Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)no1,0,0.050975148,29429 -148901,c1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1,0,0.42012292,6404 -148905,O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,1,0.18513654,21400 -148909,O=C(Cc1ccccc1)Nc1nonc1NC(=O)c1ccccc1,0,0.24848567,15857 -148912,Cc1cc(C)n2nc(CC(=O)NC3CCCC(C)C3C)nc2n1,0,0.19015597,20939 -148913,Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3,0,0.33954668,9861 -148916,Cc1c(C(=O)N2CCOCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12,0,0.085211694,28645 -148923,COc1ccc(C(C(C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1,0,0.24748182,15936 -148926,O=C(CCN1C(=O)COc2ccccc21)NCCN1CCc2ccccc2C1,0,0.16159713,23469 -148931,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc2cccnc12,0,0.5083637,3902 -148933,Cc1ccc(C2CC(=O)NC(SCC(=O)OCc3ccccc3)=C2C#N)o1,0,0.5375634,3266 -148935,CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O,0,0.23845987,16637 -148936,Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1,0,0.31327316,11346 -148937,CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)C1c1ccccc1F,0,0.20890956,19209 -148948,O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.10717677,27628 -148952,O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.44409227,5682 -148957,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccc2c(c1)OCO2,0,0.09759508,28131 -148960,CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,0,0.09923925,28043 -148966,CC1(C)NC(C)(C)C(O)(C(N)=O)C1=O,0,0.29370674,12520 -148969,COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12,0,0.22647038,17642 -148970,O=C(NCC1COc2ccccc2O1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,0,0.16028705,23603 -148971,COc1ccc(CNC(=O)c2cccc(N3CCCC3=O)c2)cc1,0,0.24649353,16004 -148976,O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCOCC1,0,0.08447971,28673 -148977,O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1,0,0.1314901,26031 -148979,O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2,0,0.28849477,12897 -148983,Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2,0,0.6055469,2063 -148985,CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2cccs2)C3C1=O,0,0.19194193,20767 -148989,Cc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)n1,0,0.34061596,9814 -148991,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1,0,0.7013754,922 -148994,O=C(NCc1cccnc1)C1CC(=O)N(C2CCCCC2)C1,0,0.112260126,27336 -148996,Cc1cc(=O)oc(C)c1C(=O)NCCCN1C(C)CCCC1C,0,0.1567637,23928 -148998,CC(C)(C)OC(=O)N1CCNc2ccccc2C1,0,0.15588798,24008 -149002,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2,0,0.24193789,16344 -149006,Cc1c(NC(=O)c2cc(-c3ccco3)on2)c(=O)n(-c2ccccc2)n1C,0,0.29515615,12428 -149007,CCOC(=O)N1CCN(C(=O)CCc2c(C)nc3nc(C)nn3c2C)CC1,0,0.13132174,26045 -149008,O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,0,0.19614577,20361 -149009,COc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)cc1,0,0.20341684,19675 -149013,CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,0,0.13618186,25664 -149028,Cn1cnc(S(=O)(=O)NCc2cccs2)c1,0,0.22694962,17609 -149030,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2,0,0.0764057,28940 -149031,O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1,0,0.16650021,23042 -149038,O=C(NCC1CCCO1)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2,0,0.15685213,23916 -149041,O=C(CCn1c(=O)oc2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.1557889,24014 -149047,CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1Cc1ccccc1,0,0.13660912,25640 -149054,Cc1ccc(CN2C(=O)CCC2C(=O)NC2CC2)cc1,0,0.10648183,27665 -149057,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21,0,0.2451381,16105 -149062,CCn1c(=O)cc(OCC(=O)N2CCCCCC2)c2ccccc21,0,0.1808862,21770 -149070,O=C(NCC1CCCO1)c1cc2c(s1)CS(=O)(=O)C2,0,0.28363487,13269 -149074,O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1ccccn1)C2,0,0.30566123,11800 -149080,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O,0,0.15957987,23666 -149081,FC(F)(F)c1cc(-c2ccco2)nc(-n2nc(C(F)(F)F)cc2C2CC2)n1,0,0.5730971,2608 -149085,CC(NC(=O)c1cccnc1)C(=O)N1CCCCC1,0,0.11633083,27062 -149087,COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,0,0.29590666,12384 -149089,CCn1cc(C(=O)NCC2CCCO2)c2cc(OC)c(OC)cc2c1=O,0,0.26735407,14456 -149091,CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1,0,0.21866731,18330 -149095,COc1ccc(CN2CC(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)CC2=O)cc1,0,0.16669297,23025 -149099,O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1,0,0.19540164,20432 -149103,Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2ccccc2C1,0,0.21180624,18947 -149106,COc1ccc(/C=N\n2nnc3ccccc32)cc1,0,0.3463838,9533 -149110,FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1,0,0.46585375,5040 -149111,Cc1cc(NC(=O)CSc2nnc(COc3ccccc3)o2)no1,0,0.05910372,29328 -149119,O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2ccco2)O1,0,0.36365125,8730 -149121,CC(=O)NCC(=O)NC1(C(=O)NC2CCCC2)CCCCC1,0,0.2227444,17952 -149127,Cc1cc(NC(=O)c2cc(-c3ccco3)on2)no1,0,0.22926705,17404 -149128,Cn1c(C(=O)NCCN2CCOCC2)cc2sccc21,0,0.2165804,18496 -149129,O=C(c1cc2ccccc2o1)N1CCN=C1SCc1cccnc1,0,0.32036346,10939 -149131,O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1,0,0.10114336,27947 -149133,Cc1nonc1NC(=O)N1CCCC1,0,0.18308859,21577 -149134,Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C,0,0.31799465,11080 -149139,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1,0,0.38453293,7797 -149146,CC(C)c1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N2CCC3(CC2)OCCO3)cc1,0,0.3396261,9857 -149148,Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,0,0.18435957,21462 -149149,CC1CN(C(=O)c2scc3c2OCCO3)CC(C)O1,0,0.2220019,18027 -149150,COCCN1Cc2cccc(C(=O)NC3CCCCCC3)c2C1=O,0,0.21579021,18577 -149152,O=C(CC1NC(=O)NC1=O)NC1(C(=O)NC2CCCCC2)CCCCC1,0,0.14315847,25123 -149154,COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC,0,0.20158228,19865 -149160,O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1,0,0.08622309,28602 -149161,CN1c2ccccc2C(C)(C)C12CCCC(=O)N2,0,0.21353109,18776 -149162,O=C(c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1)N1CCCC1,0,0.25694594,15251 -149164,CCOC(=O)C1C2c3ccccc3O[C@@]1(C)N=C1SCC(=O)N12,0,0.13704683,25608 -149166,O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCOCC1,0,0.062785365,29246 -149168,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)o1,0,0.39383838,7401 -149181,COC(=O)N(c1ccc(OC)cc1)P1(=S)OCCC(C)O1,0,0.24668969,15995 -149182,Cc1cc(NC(=O)C2CCCCC2)nc2c1c(=O)oc1ccccc12,0,0.36237642,8809 -149187,CC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C,0,0.26966685,14269 -149189,CC1CCCCN1CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,0,0.092007,28383 -149193,CC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.28011835,13508 -149194,CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1,0,0.5475609,3056 -149197,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCc2ccccc2C1,0,0.1290797,26195 -149201,COCCN1CSC(=S)N(Cc2ccco2)C1,1,0.29359612,12525 -149202,Cc1ccc(C2C(C#N)=C(N)Oc3nc(-c4ccccc4)[nH]c32)o1,0,0.6604133,1326 -149205,Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc1,0,0.12468433,26504 -149208,O=C1OC(c2ccccc2)=C/C1=C/N1CCCCC1,0,0.43780088,5853 -149214,Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.24500784,16123 -149219,Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1,1,0.791322,331 -149227,c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCCO5)CC2)cc1,0,0.47661126,4748 -149233,COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(OC)c(OC)c2)Nc2nnnn21,0,0.48858273,4441 -149235,c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,0,0.19649939,20314 -149236,O=C(CCn1c(=O)sc2ccccc21)Nc1cccnc1,0,0.2382863,16653 -149240,CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,0,0.18352644,21545 -149243,O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NC1CCCC1,0,0.10980557,27485 -149252,COc1ccc(N2CCN(C(=O)CN=C3NS(=O)(=O)C(c4ccc(C)cc4)=C3C)CC2)cc1,0,0.25876382,15101 -149253,CCn1ncc(C2=NOC(C(=O)NCCc3ccccc3)C2)c1C,0,0.6204546,1842 -149257,COc1ccc(CCC(=O)NCc2cn3ccsc3n2)cc1,0,0.18439429,21459 -149278,CCN1CCCC1CNC(=O)COc1cc(=O)n(C)c2ccccc12,0,0.25203997,15592 -149283,O=C(c1cc(-c2cccs2)on1)N1CCOCC1,0,0.10377336,27812 -149284,CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1,0,0.13733572,25590 -149287,COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1,0,0.63454,1639 -149294,COc1ccccc1OCc1ccc(C(=O)N2CCN3CCCC3C2)cc1,0,0.17318788,22449 -149296,COc1ccc(-n2nnc3c(SCc4ccccc4)ncnc32)cc1,0,0.28561744,13116 -149297,O=C(O)C1CCCCC1C(=O)NCCCN1CCOCC1,0,0.19514526,20458 -149298,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1,0,0.1931432,20657 -149299,CCOC(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.16072652,23563 -149300,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(C)CC4)C3)sc2n1,0,0.16146562,23482 -149301,COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC,0,0.25944325,15055 -149314,CN1C(=O)CSc2ccc(NC(=O)NCCC3=CCCCC3)cc21,0,0.16030069,23601 -149315,CCSc1nc2c(c(=O)[nH]1)C(c1ccccn1)C1=C(CC(C)(C)CC1=O)N2,0,0.05990547,29315 -149316,O=C(NC1CCCC1)c1cc(-c2cccs2)on1,0,0.30863526,11613 -149319,O=C(NCCCN1CCCC1=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.21499999,18644 -149321,O=C(CCc1nc(-c2ccccc2F)no1)N1CCC2(CC1)OCCO2,0,0.103525564,27826 -149322,Cc1noc(C)c1S(=O)(=O)NCCN1CCN(c2ccccc2)CC1,0,0.2051445,19533 -149323,COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1,0,0.43460646,5955 -149324,CN1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1,1,0.8096038,250 -149325,O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1cnc[nH]1,0,0.26227394,14835 -149331,CC(CCc1ccco1)NC(=O)CSc1cc(=O)n(C)c2ccccc12,0,0.280345,13490 -149335,CC(C)N1C(=O)CCC1C(=O)N1CCCc2ccccc21,0,0.15086609,24462 -149341,O=C(CSc1nc2cc3c(cc2c(=O)n1CCC1=CCCCC1)OCO3)NCc1ccco1,0,0.2124938,18886 -149347,CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1,0,0.0851161,28648 -149350,c1ccc(C2COC(c3cccs3)=N2)cc1,0,0.33713353,9980 -149366,O=C(COc1nsnc1N1CCOCC1)N1CCOCC1,0,0.08639882,28596 -149376,CCc1nnc(NC=C2C(=O)OC(C)(C)OC2=O)s1,0,0.31404567,11303 -149378,O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1,0,0.11464061,27187 -149379,CCOC(=O)CNC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1,0,0.19015905,20937 -149381,O=C(C1c2ccccc2C(=O)N2CCc3ccccc3C12)N1CCC2(CC1)OCCO2,0,0.2892223,12842 -149383,Nc1nonc1-c1noc(CCCOc2ccc(Cl)cc2Cl)n1,0,0.52038723,3640 -149386,Cn1c(C(=O)NCc2cccs2)cc2oc3ccccc3c21,0,0.47786176,4721 -149389,O=C(C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CCC2(CC1)OCCO2,0,0.104647376,27771 -149390,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc12,0,0.14398476,25053 -149391,CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccco3)cnc21,0,0.25478014,15399 -149393,COc1cccc(C2=NC(C)(C)NC(c3ccccc3O)C2)c1,0,0.49858233,4137 -149395,O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCC1,0,0.20664051,19395 -149407,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1,0,0.23115073,17236 -149409,O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)Nc1nccs1,0,0.23475562,16951 -149411,Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1,0,0.22447406,17800 -149416,CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O,0,0.10485469,27758 -149423,Cc1nn(-c2ccccc2)c2sc(C(=O)NCCN3CCOCC3)cc12,0,0.3150467,11243 -149424,Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12,0,0.46424413,5088 -149431,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCCN1CCCC1,0,0.2206996,18137 -149434,CC1(C)OC(=O)N(c2cccnc2)C1(C)O,0,0.28547287,13124 -149438,O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.18037724,21819 -149441,Cc1nnc(Sc2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1,0,0.43902063,5831 -149448,CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC,0,0.21257195,18874 -149450,COc1ccccc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21,0,0.21258292,18869 -149453,CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O,0,0.13769181,25566 -149458,CCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1,0,0.26221597,14841 -149460,O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1,0,0.39382115,7403 -149461,O=C(NC(O)C(=O)c1cccs1)c1cccnc1,0,0.14306833,25127 -149465,O=C(Nn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1,0,0.35068986,9339 -149467,O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3,0,0.51189405,3823 -149468,Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc4c(c3)OCO4)nnc12,0,0.24815178,15882 -149470,Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NCc1ccccc1,0,0.14436084,25026 -149471,Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1CCc1ccccc1,0,0.16758162,22943 -149472,CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.17411833,22363 -149474,COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C2CC2)C4C(=O)NC2CCCCC2C)c1,0,0.40536207,6955 -149476,CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1,0,0.22390571,17848 -149479,Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1,0,0.14302354,25132 -149480,COc1ccc(CNC(=O)C2CSC(=O)C2)cc1,0,0.21365003,18763 -149483,CCOc1ccccc1C(=O)n1nc2nc(C)cc(C)c2c1N,0,0.70309114,909 -149488,O=C(CCn1c(=O)c2ccccc2n(Cc2cccnc2)c1=O)NCc1ccc2c(c1)OCO2,0,0.2291293,17419 -149490,O=C(OCCn1cncn1)c1cc2ccccc2oc1=O,0,0.16872765,22837 -149493,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC2CCCCC2)CC1,0,0.27540162,13857 -149495,CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1,0,0.20665666,19391 -149497,CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21,0,0.19601034,20372 -149516,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCC2,0,0.30099258,12088 -149518,CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NC3CC3)cc21,0,0.2740763,13949 -149520,O=C(c1cc(-c2ccco2)on1)N1CCCc2ccccc21,0,0.35891238,8958 -149522,O=C(CCN1C(=O)C2CC=CCC2C1=O)N1CCN(c2ccccn2)CC1,0,0.07427477,29001 -149527,O=C(NCc1ccccc1)N1CCn2c(nc3ccccc32)C1,0,0.18137942,21726 -149528,COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O,0,0.2650176,14623 -149529,CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12,0,0.16088828,23542 -149530,Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1,0,0.42393497,6265 -149531,O=C(NCc1cccs1)Nc1cccs1,0,0.24495405,16127 -149539,O=c1cc(N2CCOCC2)[nH]c(=O)n1C1CCCCC1,0,0.17207389,22547 -149540,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCC(N4CCCCC4)CC3)cc2s1,0,0.12888832,26206 -149549,Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,0,0.6829878,1111 -149550,O=C(NCc1cccs1)C1CCN(S(=O)(=O)N2CCCC2)CC1,0,0.12839864,26242 -149552,O=C(CCn1cccc1)N1CCc2ccccc21,0,0.10584846,27704 -149558,O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,0,0.46992832,4934 -149559,O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.17201002,22556 -149562,Cc1cc(C)n2nc(CC(=O)NC3CCCCCC3)nc2n1,0,0.19616696,20357 -149563,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CCCc2ccccc21,0,0.10988694,27479 -149568,Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1,0,0.13959044,25428 -149571,O=C(CC1CCS(=O)(=O)C1)NC1CCCCC1,0,0.26026255,14992 -149577,CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1,0,0.35507312,9133 -149581,O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,0,0.17273049,22482 -149583,O=C(CC1CCCCC1)OCn1nnc2ccccc2c1=O,0,0.16106236,23527 -149586,O=C(c1scc2c1CCCC2)N1CCOCC1,0,0.07220738,29046 -149589,COc1ccc(C(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)cc1,0,0.33376953,10164 -149590,O=C(NCc1ccco1)c1cccn2c(=O)c3sccc3nc12,0,0.45496562,5368 -149592,O=C(c1cnc2ccccn2c1=O)N1CCCc2ccccc21,0,0.2934326,12539 -149597,O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1,0,0.2205464,18151 -149598,CCOC(=O)N1CCN(C(=O)c2csc3c2CCCCC3)CC1,0,0.16282186,23357 -149599,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12,0,0.18313901,21575 -149616,Nc1nonc1-c1noc(CCCN2C(=O)c3ccccc3C2=O)n1,0,0.32452446,10680 -149620,COc1ccc(S(=O)(=O)NCCCCCC(=O)NCCCN2CCOCC2)cc1,0,0.1899197,20959 -149622,Cc1ccc(C(=O)NCCCN2CCOCC2)cc1N1CCCC1=O,0,0.19286944,20687 -149624,Cc1cc(=O)oc(C)c1C(=O)NCC1COc2ccccc2O1,0,0.2675504,14433 -149628,O=C(NCC(c1cccnc1)N1CCOCC1)c1cccs1,0,0.20248291,19770 -149630,COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2,0,0.36243132,8805 -149633,O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccncc1,0,0.124921136,26485 -149634,COc1ccc(S(=O)(=O)CCC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1,0,0.3217731,10848 -149635,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c(=S)[nH]c3c2c1,0,0.1841286,21489 -149639,O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCC2(CC1)OCCO2,0,0.21947783,18251 -149640,CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCc2ccccc2C1,0,0.34200934,9733 -149641,O=C(NCCCN1CCOCC1)c1cc(-c2cccs2)on1,0,0.2428548,16284 -149645,c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,0,0.14582808,24904 -149646,O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11124039,27400 -149649,C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21,0,0.12727463,26314 -149651,Cc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)oc3nc2c1,0,0.60708165,2046 -149653,O=C(NCCC1=CCCCC1)C1CCCN(c2nc3ccccc3o2)C1,0,0.13906552,25466 -149655,c1ccc(C2(c3ccccc3)OCC(Cn3cncn3)O2)cc1,0,0.20890424,19211 -149660,CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21,0,0.19801024,20194 -149665,Oc1c(CN2CCOCC2)cc(COCc2ccccc2)c2cccnc12,1,0.7853146,362 -149668,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1cccnc1,0,0.266738,14505 -149670,Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccnc4)CC3)sc2n1,0,0.16579323,23101 -149672,Cc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.23872116,16606 -149676,COC(=O)c1cnn2c3c(c(C)nc12)CCCC3,0,0.24401951,16188 -149677,O=S(=O)(Cc1ccccc1)/C1=C(\N2CCOCC2)CCCCCC1,0,0.27074444,14185 -149685,Cc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1,0,0.5903711,2291 -149687,CCC1CCCCN1C(=O)Cn1c(C(=O)OC)cc2sc(Cl)cc21,0,0.14399205,25052 -149691,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.11392708,27233 -149692,COc1cc(C(=O)NCCC(=O)NCCN2CCCCCC2)cc(OC)c1OC,0,0.08474062,28665 -149694,Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21,0,0.14555192,24930 -149698,c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2,0,0.34188598,9739 -149699,O=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1,0,0.41374502,6638 -149708,COc1ccc(CN2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,0,0.11914771,26884 -149709,CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1,0,0.29157493,12658 -149713,O=C(Cn1ncc2c(=O)oc3ccccc3c21)NC1CC1,0,0.038815524,29514 -149723,O=C(CCn1c(=O)oc2ccccc21)Nc1ccon1,0,0.15432927,24159 -149726,O=C1C=C(OCc2ccccc2)CN1,0,0.19357902,20613 -149732,CCN(CCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccccc1,0,0.11450245,27198 -149739,O=C(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)nc1)N1CCN(c2ccccc2F)CC1,0,0.26942733,14286 -149741,O=C(C1CC2CCC1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.12717709,26322 -149743,COCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1,0,0.20468777,19580 -149745,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1,0,0.20247476,19772 -149746,S=C1SCN(Cc2ccccn2)CN1Cc1ccco1,1,0.20476645,19565 -149749,COc1ccc(N2CCN(CCCNC(=O)c3cc4sccc4n3C)CC2)cc1,0,0.40140963,7102 -149751,COc1cc2c(cc1OC)C(C)N(C(=O)CCN1C(=O)C3C4C=CC(C4)C3C1=O)CC2,0,0.12721972,26320 -149758,O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.3804158,7962 -149766,CCN1CCCC1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O,0,0.16546243,23127 -149771,O=C(Nn1cnnc1)c1ccncc1,0,0.22233781,17994 -149773,N=c1nc(-c2ccccc2)ccn1O,0,0.33849657,9908 -149774,CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1,0,0.16866939,22841 -149776,O=C(NCc1ccco1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.15487984,24100 -149778,O=C1OCCN1CCN(CN1C(=O)CCC1=O)CN1C(=O)CCC1=O,0,0.23800673,16673 -149780,O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1cccs1,0,0.32041204,10934 -149787,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1,0,0.24761112,15923 -149791,COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1,0,0.48983097,4403 -149793,CC1CCCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,0,0.14283852,25154 -149795,Cc1ccc(OCCN2C(=O)OC(C)(C)C2(C)O)cc1,0,0.30471686,11851 -149799,CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1,0,0.13955969,25433 -149801,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCC2(CC1)OCCO2,0,0.13238761,25966 -149802,CC1CC(=O)N(CC(=O)N2CCCC2)c2ccccc2S1,0,0.06324305,29238 -149806,Oc1ccccc1Oc1ncc(Br)c(N2CCOCC2)n1,0,0.24764685,15921 -149807,CC(=O)c1c(C)[nH]c(C(=O)NCCC2=CCCCC2)c1C,0,0.21950439,18245 -149814,O=C(c1cnc2n(c1=O)CCS2)N1CCCc2ccccc21,0,0.23407172,17005 -149818,O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,0,0.26753482,14437 -149822,CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O,0,0.5369373,3277 -149823,Cc1c(C(=O)NCc2cccs2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.36866158,8470 -149825,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2,0,0.10442081,27783 -149834,O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccn1,0,0.2682207,14371 -149836,Cc1ccc(-c2noc(CCC(=O)NC3CCCc4ccccc43)n2)cc1,0,0.15364952,24233 -149842,O=C(CCCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1,0,0.13109846,26056 -149843,CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.39216688,7470 -149846,CCOC(=O)C1=C(O)C(Nc2nccs2)(C(F)(F)F)N=C1C,0,0.15916184,23699 -149849,O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2ccccc2C1,0,0.18588103,21322 -149853,CC(=O)C1C(c2cccc(Oc3ccccc3)c2)NC(=O)NC1(O)C(F)(F)F,0,0.25004044,15739 -149856,CCCN1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1,0,0.26042566,14984 -149868,Cc1ccc(CCNC(=O)Cn2cccc2)cc1,0,0.094757594,28263 -149869,COc1ccc2cc(CCNC(=O)C3CC3)c(=O)[nH]c2c1,0,0.15003027,24548 -149870,O=C(NCC1CCCO1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1,0,0.09558137,28228 -149878,CC1CCC(C(=O)NC(C(=O)NCCCN2CCOCC2)C(C)C)CC1,0,0.15790969,23807 -149879,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1,0,0.12064439,26784 -149883,COC(=O)c1cc(=O)n(Cc2cccs2)c(=NCc2cccs2)s1,0,0.26968646,14265 -149891,O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.18898153,21031 -149892,O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1,0,0.2544808,15425 -149893,O=C(CNC(=O)c1cc2ccccc2o1)NCc1cccs1,0,0.20758124,19311 -149897,COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1,0,0.32199785,10836 -149898,Cc1ccc(C2=NCCNC2=O)c(C)c1,0,0.41416323,6617 -149899,O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C2CCCCC2)CC1,0,0.19587193,20384 -149900,O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.4586135,5264 -149909,O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,0,0.2370544,16747 -149910,COc1ccc(CCNC(=O)c2cc(-c3cccs3)on2)cc1OC,0,0.32960334,10385 -149916,Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1,0,0.23475462,16952 -149917,Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)cc1,1,0.27799055,13652 -149922,COc1ccccc1OCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.24202389,16336 -149924,CCN(CCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1,0,0.30586585,11786 -149926,CCOC(=O)c1cnn(CCOC(=O)Cc2cccs2)c1NC(=O)Cc1cccs1,0,0.24600855,16046 -149928,Cc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1,0,0.31950182,10984 -149929,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCCc1ccccc1,0,0.28954232,12808 -149930,Cn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(=O)n(C)c3ccccc3c21,0,0.2363565,16811 -149944,O=C(NCc1ccccn1)c1ccc(/C=N/O)nc1,0,0.2518154,15618 -149945,O=C(Cc1ccc(-n2cccc2)cc1)N1CCc2ccccc21,0,0.18769215,21150 -149949,O=C(NCc1cccs1)c1csc2c1CCCCC2,0,0.23157138,17200 -149952,N#CC1=C(NCCc2ccccc2)C(=O)NCCC1,0,0.28006384,13517 -149962,CCOc1ccc(CCNC(=O)Cc2nn[nH]n2)cc1OCC,0,0.13535827,25727 -149965,Oc1[nH]c2ccccc2c1C=Nc1ccc2c(c1)OCCO2,0,0.44112113,5765 -149971,O=C1c2ccccc2C(=O)N1CC(O)COCc1ccccc1,0,0.17133048,22618 -149973,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1,0,0.39269575,7448 -149975,O=C(CNC(=O)c1ccco1)OCN1C(=O)c2ccccc2C1=O,0,0.101625115,27920 -149976,O=C(Nc1nnc(/N=C/c2ccco2)s1)c1ccc(F)cc1,0,0.32111308,10882 -149978,O=C1Nc2cc(C(=O)N3CCOCC3)ccc2SC1N1CCOCC1,0,0.10737293,27619 -149983,COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1,0,0.15021987,24527 -149984,CCOC(=O)N1CCC(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1,0,0.32171673,10850 -149987,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1,0,0.77480674,412 -149991,CCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1,0,0.2747633,13895 -149994,O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1,0,0.1521882,24348 -149995,Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2,0,0.1486226,24671 -150003,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCC3C)c(=O)c2c1,0,0.23730579,16723 -150004,CN1CCN(CC(O)COc2ccc(OCC(O)CN3CCN(C)CC3)cc2)CC1,0,0.12727429,26315 -150007,CCOC(=O)C1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0.1532049,24268 -150013,O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCC1CCCO1,0,0.22898248,17434 -150016,Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,0,0.12410708,26559 -150018,c1n[nH]c(SCCCCSc2ncn[nH]2)n1,0,0.18197605,21675 -150020,O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.15529452,24065 -150021,Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1,0,0.28236216,13368 -150027,O=c1[nH]n(-c2cccc3cccnc23)c(=O)c2ccccc12,0,0.7762122,402 -150036,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1,0,0.20526634,19519 -150039,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21,0,0.16926984,22794 -150048,CCOC(=O)CSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c(=O)n1-c1ccccc1,0,0.27749625,13700 -150051,CCc1nnc(SCC(=O)N2CCCc3ccccc32)nc1CC,0,0.18282138,21602 -150053,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(=O)OCC)CC2)c1CC,0,0.19838181,20161 -150054,O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccn3)cc2s1,0,0.30043915,12120 -150062,CCOC(=O)N1CCC(NC(=O)CCN2C(=O)COc3ccccc32)CC1,0,0.10993144,27475 -150072,CCN1CCCC1CNC(=O)CSCc1nc(-c2ccccc2C)oc1C,0,0.15456837,24133 -150077,CCCCN1C(=O)CN(CCc2ccccc2)C(=O)C1c1ccc(OC)cc1,0,0.18748917,21167 -150078,Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccn4)CC3)cn(C3CCCC3)c(=O)c21,0,0.33702967,9989 -150081,Oc1ccc(CN2CCCc3ccccc32)c2cccnc12,0,0.8435496,151 -150083,Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCN3CCCCCC3)cc2s1,0,0.12262561,26657 -150091,Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1,0,0.19331816,20638 -150097,O=C(O)CCN1C(=O)CC2(CCCCC2)C1=O,0,0.07746496,28911 -150107,O=C1C=C(NCCN2CCOCC2)CC(c2ccccc2)C1,0,0.25493664,15385 -150110,N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S,0,0.31975633,10967 -150126,O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1,0,0.19414842,20555 -150130,O=C1CC(CCC(=O)NC2CC2)c2ccccc2N1,0,0.2517285,15627 -150131,Cc1nonc1NC(=O)OC1CCCCC1,0,0.22017838,18183 -150138,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCCc2ccccc21,0,0.3270186,10541 -150141,Nc1nnc(N2CCCCCC2)s1,0,0.24253406,16308 -150146,O=C(c1cc2ccccc2c(=O)o1)N1CCc2ccccc2C1,0,0.5991577,2154 -150152,COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1,0,0.58163166,2453 -150153,O=C(Nc1ccccc1)N1CCCC2CCCCC21,0,0.19618958,20347 -150161,O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1,0,0.3278815,10499 -150178,O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCCO2,0,0.09151934,28404 -150181,Cc1cccc(-c2nsc(SCC(=O)Nc3nccs3)n2)c1,0,0.29941973,12192 -150192,CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,0,0.3648229,8658 -150200,CC1OC(NCCc2ccccc2)C(O)C(O)C1O,0,0.32637975,10584 -150202,CCCCCn1c(SCC#N)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.18385193,21519 -150204,COc1ccc(C(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1,0,0.13206233,25987 -150207,O=C(NCC(c1cccnc1)N1CCOCC1)Oc1ccccc1,0,0.20320752,19699 -150209,Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F,0,0.39287645,7435 -150211,O=C(C1CC1c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,0,0.27603164,13809 -150215,CCOC(=O)N1CCC(NC(=O)CCC(=O)c2ccccc2)CC1,0,0.14111124,25284 -150217,COc1ccc(-c2noc(CCC(=O)NCCN(C)Cc3ccccc3)n2)cc1,0,0.080388166,28811 -150219,CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3[nH]ncc3c2=O)cc1,0,0.2788242,13593 -150228,COc1cc(C(=O)NCCC(=O)NC2CCCCCCC2)cc(OC)c1OC,0,0.14242658,25186 -150230,CCN1CCCC1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2,0,0.2884979,12896 -150231,O=C(NCCN1CCCC1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1,0,0.25801298,15169 -150233,COc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC,0,0.35884428,8962 -150238,O=C(NCCN1CCOCC1)c1ccc2c(c1)ncn2C1CCCCC1,0,0.2064075,19409 -150240,O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1,0,0.19546938,20424 -150242,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(C)CC3)cc21,0,0.4571899,5295 -150258,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCN1CCN(c2ccccc2)CC1,0,0.19308048,20664 -150263,O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1,0,0.15945555,23675 -150264,O=C(CSc1nnc(Cc2ccccc2)o1)N1CCc2ccccc21,0,0.11514908,27142 -150269,O=C(CC1Nc2ccccc2NC1=O)NCC1COc2ccccc2O1,0,0.19622624,20344 -150272,C/C(=N\O)C1/C(=N/O)CC2C1C2(C)C,0,0.20699611,19350 -150273,Cc1cc(=O)n(C)c(=O)n1CC(=O)N1CCCCCC1,0,0.11591506,27089 -150277,CCOc1ccc(Cc2nc(-c3nonc3N)no2)cc1OCC,0,0.4163865,6548 -150279,Cc1noc(C)c1C(=O)Nc1nnc(-c2ccccc2)s1,0,0.3331634,10201 -150280,O=C(CC1CCCCC1)NCc1cn2ccsc2n1,0,0.18666656,21256 -150281,Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1,0,0.50634706,3952 -150282,O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O,0,0.17802142,22038 -150286,Cc1ccc(CN2C(=O)CCC2C(=O)NCc2ccc3c(c2)OCO3)cc1,0,0.19890441,20113 -150288,O=C(NC1CC1)C1CC(=O)N(C2CCCCC2)C1,0,0.13909388,25464 -150297,O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(Cc2ccccc2)CC1,0,0.23765197,16706 -150305,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccoc3C)cc2)nc(C)n1,0,0.4193754,6425 -150309,O=C1CC(=O)CC(c2ccco2)C1,0,0.27135706,14137 -150315,CCOC(=O)C(C(=O)OCC)C(CC(=O)C1CC1)c1ccccc1,0,0.13961807,25426 -150316,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1,0,0.20425108,19610 -150324,O=C(NCCCN1CCCC1=O)c1cccc(N2CCCC2=O)c1,0,0.17627603,22188 -150329,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1,0,0.22228241,17998 -150330,O=C(NCc1ccco1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.18784915,21136 -150333,O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1,0,0.59890753,2160 -150337,CC(NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2,0,0.1441715,25039 -150343,Cc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1,0,0.42573848,6205 -150344,O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccco1,0,0.09095988,28427 -150351,CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1NCC1CCCO1,0,0.37037176,8387 -150354,COc1ccc2cc3cc(C(=O)NCc4ccccn4)oc3nc2c1,0,0.45285064,5431 -150357,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1,0,0.19917594,20080 -150361,O=C(CCN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1,0,0.094411135,28276 -150364,CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1,0,0.11852514,26922 -150371,Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)n[nH]1,0,0.3066589,11738 -150373,CC1=C(C(=O)N2CCc3ccccc32)C2(CCC(C)CC2)OC1=O,0,0.28472805,13181 -150376,Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1,0,0.57188255,2642 -150380,O=C(NCc1ccncc1)/C(=N/O)c1ccccc1,0,0.19828926,20172 -150386,Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1,0,0.093071125,28332 -150389,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1,0,0.13571298,25703 -150400,O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccn1,0,0.14864476,24667 -150403,Cc1cc(NC(=O)c2ocnc2C)no1,0,0.13642688,25652 -150406,CSc1nsc(SC)c1NC(=O)OCC1CCCO1,0,0.103722915,27815 -150408,O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,0,0.12304505,26633 -150411,CCOC(=O)N1CCC(NC(=O)C(C)n2c3ccccc3c3cnn(C)c(=O)c32)CC1,0,0.20379604,19642 -150417,CSc1nc(C)cc(OCC(=O)N2CCOCC2)n1,0,0.09672323,28167 -150420,O=C(c1scc2c1CCCC2)N1CCCCC1,0,0.108447604,27556 -150427,Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1,0,0.18038772,21817 -150428,Cc1ccc(CCN2CC(C(=O)NCCN3CCOCC3)CC2=O)cc1,0,0.10200124,27904 -150429,Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1,0,0.37273923,8287 -150441,O=C(NCCN1CCCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.13005038,26127 -150445,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCC3CCCO3)ccc2n(C)c1=O,0,0.09547847,28230 -150451,O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.1720499,22551 -150452,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12,0,0.18466201,21440 -150459,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCCCC2C)C1,0,0.23067549,17277 -150463,O=C(CCn1c(=O)sc2ccccc21)NC1=NCCS1,0,0.22494578,17764 -150467,COc1ccc2c(c1)CCc1c(C(=O)N3CC4(C)CC3CC(C)(C)C4)noc1-2,0,0.3358606,10058 -150470,CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccn3)CC2)C1,0,0.18248916,21627 -150473,CCN1CCN(c2ncc(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc23)CC1,0,0.5254526,3514 -150480,c1c2c(cc3sc(N4CCCCC4)nc13)OCO2,0,0.33631137,10040 -150484,N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,0,0.5893613,2314 -150489,CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2,0,0.08133894,28771 -150495,O=C(c1ccc2c(c1)OCO2)N1CCNc2ccccc2C1,0,0.2595032,15051 -150500,O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1,0,0.13038488,26101 -150507,Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1,0,0.3971226,7280 -150511,CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCCCC3)c(=O)[nH]2)cc1,0,0.2040538,19625 -150537,O=C(NCc1ccco1)c1cc(-c2ccco2)on1,0,0.30576208,11792 -150539,O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.112986416,27286 -150545,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OC(=O)N1CCOCC1,0,0.11847426,26926 -150550,O=C(CNC(=O)c1cccs1)NCCN1CCN(c2ccccc2F)CC1,0,0.11538588,27126 -150553,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,0,0.16772372,22928 -150554,Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccs1,0,0.2626299,14804 -150558,CCOC(=O)c1cnn(CCOC(=O)C2CC2)c1NC(=O)C1CC1,0,0.19859871,20141 -150560,CC#CCCC(=O)N1C=Cc2ccccc2C1C#N,0,0.2113354,18989 -150569,Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1,0,0.4334381,5990 -150572,CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1,0,0.12105699,26756 -150574,O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1cccnc1,0,0.1485062,24682 -150581,COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC,0,0.50405574,4005 -150582,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,0,0.11743451,26987 -150585,O=C(O)CSc1c2c(nc3cc(C(=O)N4CCOCC4)ccc13)CCCC2,0,0.058129143,29345 -150590,O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12,0,0.373257,8269 -150591,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1,0,0.18040372,21815 -150592,O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21,0,0.064165734,29222 -150595,O=C1c2cccnc2C(O)N1C1CCCCC1,0,0.117847055,26962 -150602,CCN(CC)c1nc(-c2nn[nH]n2)nc(N(CC)CC)n1,0,0.19216703,20749 -150611,O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1,0,0.4835738,4556 -150612,Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21,1,0.5603385,2829 -150613,CCN(CC)S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1,0,0.067486785,29146 -150617,Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1,0,0.19188832,20774 -150619,CCCc1noc(-c2ccc(-c3ccccc3)cc2)n1,0,0.34954253,9381 -150620,O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)NCC1CCCO1,0,0.2753077,13869 -150621,O=C(Cc1ccc(-n2cccc2)cc1)N1CCN(c2ccccc2F)CC1,0,0.21719222,18451 -150624,O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,0,0.15066116,24489 -150625,O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1,0,0.19657242,20307 -150626,Cn1ccnc1Sc1nnnn1-c1ccccc1,0,0.28797725,12937 -150629,O=C1NCCN1C(=O)c1ccco1,0,0.17655773,22159 -150636,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1,0,0.14280324,25155 -150640,O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCCCCC2)C1,0,0.09357684,28312 -150643,O=C(NCCCn1ccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,0,0.2890127,12859 -150652,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1,0,0.19370063,20593 -150655,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2,0,0.15723325,23881 -150658,O=C(Nc1cccnc1)c1cc(-c2cccs2)on1,0,0.38916957,7609 -150660,CC(=O)c1c(N2CCCCC2)nc(=O)n(-c2ccccc2)c1C,0,0.28591785,13092 -150661,O=C(CSc1nnc(C2COc3ccccc3O2)o1)N1CCCc2ccccc21,0,0.15762758,23835 -150662,COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,0,0.21232459,18897 -150664,CCC1Sc2ccccc2N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,0,0.21230419,18901 -150671,Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2,0,0.52632207,3498 -150682,O=C1NC(=O)C(CC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,0,0.12448178,26526 -150684,O=C(CCn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCO2,0,0.121583715,26722 -150685,O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCN(C2CCCCC2)CC1,0,0.14746267,24765 -150687,COc1cc(-n2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)cc(OC)c1OC,0,0.26826397,14367 -150690,CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C,0,0.13465895,25793 -150699,Cc1ccc(C2C(=O)N(C3CCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1,0,0.19971314,20035 -150700,CCOC(=O)N1CCC(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCC4)CC1,0,0.20950025,19165 -150706,Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1,0,0.28765345,12963 -150711,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccncc1,0,0.6243025,1778 -150712,CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)c2ccc(C)nc21,0,0.302069,12028 -150714,O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.12593299,26413 -150715,CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1,0,0.26368466,14716 -150716,O=C1c2ccccc2C(=O)C1c1nccc2ccccc12,0,0.68190175,1116 -150722,O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1,0,0.29239783,12597 -150730,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCOCC1,0,0.14393853,25061 -150731,O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,0,0.2501556,15729 -150733,CCOC(=O)c1nnn(-c2nonc2N)c1CN(C)Cc1ccccc1,0,0.29322144,12547 -150734,CCn1cnc2sc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2c1=O,0,0.50812995,3904 -150744,O=C(CN1C(=O)C2CCCN2c2ncc(Cl)cc21)NCc1ccc2c(c1)OCO2,0,0.17403816,22372 -150750,CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12,0,0.22736882,17568 -150751,O=C(NCc1ccco1)c1cccc2c1C(=O)N(C1CCCCC1)C2,0,0.30530506,11821 -150752,COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1,0,0.42786393,6140 -150753,Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12,0,0.31728324,11122 -150768,O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc2cccnc12,0,0.31891248,11029 -150772,O=C1CC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1Cl,0,0.15934625,23684 -150779,COC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1,0,0.35439944,9185 -150784,O=C(CCn1c(=O)c2sccc2n(CC(=O)OCc2ccccc2)c1=O)NCc1ccco1,0,0.14552677,24933 -150787,COc1ccc(NC(=O)CNS(=O)(=O)c2cccc3nonc23)c(OC)c1,0,0.340539,9821 -150789,Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1,0,0.5093399,3883 -150794,Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)no1,0,0.124169126,26554 -150798,O=C(c1ccco1)N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1,0,0.125942,26411 -150804,CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,0,0.14062728,25327 -150815,C=CCn1c(SCc2ccc3nonc3c2)nnc1-c1cccs1,0,0.17374492,22402 -150821,O=S(=O)(NC1CCCCCC1)c1cccc2cccnc12,0,0.17513151,22281 -150824,O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1,0,0.2028902,19737 -150836,Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,0,0.23061116,17289 -150839,CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1,0,0.30994493,11543 -150846,O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2,0,0.22865003,17460 -150848,O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCCCC2)C1,0,0.09357684,28313 -150851,CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3,0,0.30973023,11559 -150852,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)c2ccccc2)o1,0,0.13435389,25814 -150860,O=C(NCCCN1CCCCCC1)C1CC(=O)N(C2CCCC2)C1,0,0.13965927,25421 -150861,NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1,0,0.36547598,8624 -150867,Cc1cccc(NC(=O)c2cc3ccccc3c(=O)o2)n1,0,0.5099218,3864 -150868,COc1cc2[nH]c(=O)n(CCC(=O)NC3CCCC3)c(=O)c2cc1OC,0,0.14142558,25251 -150871,COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCO5)oc3nc2c1,0,0.6671261,1264 -150873,CC1(C)CC(=O)C(C=NCc2ccc3c(c2)OCO3)=C(O)C1,0,0.16577828,23103 -150876,O=C(NCc1cccs1)c1cccc(N2CCCC2=O)c1,0,0.22740938,17563 -150881,Cc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2nc3n(c(=O)c12)CCCC3,0,0.29537207,12417 -150895,Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.15119438,24436 -150899,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Nc1ccc2c(c1)OCCO2,0,0.1822727,21647 -150904,Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cl,0,0.27756315,13695 -150905,O=C(CCn1c(=O)oc2ccccc21)NCCN1CCc2ccccc2C1,0,0.16185422,23442 -150909,CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21,0,0.6624015,1307 -150915,Cc1nc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2n1C1CCCC1,0,0.15273266,24299 -150919,COc1ccc(NC(=O)CSC2=NC(=O)CC(C)=N2)cc1,0,0.21947053,18253 -150920,O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,0,0.21459593,18675 -150923,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2,0,0.6780537,1158 -150927,Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0,0.07187945,29052 -150928,O=c1[nH]c2cccnc2n1Cc1ccco1,0,0.28094357,13461 -150932,COc1ccc(C2=NOC(C(=O)NCCCN3CCOCC3)C2)cc1,0,0.1614947,23478 -150937,Cc1ccccc1-n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)C2,0,0.17358024,22420 -150942,COc1ccc(CN2CC(C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1,0,0.12718503,26321 -150946,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C2CCCCC2)CC1,0,0.19515194,20456 -150962,COc1ccc2[nH]cc(CCN=C3SCC(=O)N3C)c2c1,0,0.35692862,9052 -150963,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C1CC=CCC1C(=O)O,0,0.21672636,18485 -150965,CC(C)Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O,0,0.11988713,26829 -150967,O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.13776803,25561 -150974,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1,0,0.28934774,12824 -150978,CCOC(=O)N1CCC(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,0,0.06419323,29221 -150988,Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21,0,0.376061,8144 -150989,CCOc1cc2[nH]c(=S)n(CC3CCCN3CC)c(=O)c2cc1OCC,0,0.21416877,18718 -150996,CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O,0,0.19420516,20552 -151000,O=C(CN1CC(=O)Oc2ccccc21)NCc1ccco1,0,0.2314145,17212 -151001,COC(=O)C1(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.19248672,20719 -151010,CC1(C)CC(=O)C(CCC(=O)c2ccccc2)C(C)(C)N1,0,0.16550632,23122 -151014,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1,0,0.19247772,20721 -151015,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12,0,0.43169352,6027 -151018,CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1,0,0.20838678,19255 -151019,COC(=O)c1ccc(CSc2nnc(CNC(=O)c3cccs3)o2)o1,0,0.15942378,23677 -151028,Cc1c(CNCc2cccs2)c(C(=O)O)c(C)n1Cc1ccccc1,0,0.29317003,12552 -151037,CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1,0,0.6994262,942 -151040,O=C1SC(c2ccccc2)=N/C1=C/c1ccco1,0,0.66071314,1322 -151044,COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1,0,0.16206218,23428 -151045,O=C(NCCC1=CCCCC1)c1cnc2n(c1=O)CCS2,0,0.14556055,24928 -151055,CCOC(=O)N1CCN(C(=O)c2cnc3n(c2=O)CCS3)CC1,0,0.098904274,28057 -151059,O=C(COc1ccccc1)N1CCN=C1SCc1cccnc1,0,0.11829788,26938 -151064,O=C(CSc1nccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.28727853,12988 -151065,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCC1,0,0.19532605,20438 -151070,CN1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCC3)C2)CC1,0,0.11223054,27341 -151071,Cc1ccc2c(c1)N(CCC(=O)NCC1CCCO1)C(=O)CO2,0,0.14115919,25280 -151075,O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,0,0.22281612,17941 -151078,N#Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC2,0,0.32109782,10883 -151080,Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccccn2)cc1,0,0.376621,8114 -151082,Cc1c(C(=O)NCc2ccccc2)oc2c1C(=O)CCC2,0,0.3198803,10958 -151092,O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,0,0.14478749,24992 -151096,CCOC(=O)c1[nH]nc(C(=O)c2ccc(Br)cc2)c1O,0,0.36171407,8839 -151098,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1,0,0.22271286,17955 -151100,Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCOCC2)c2ccco2)cc1,0,0.09999051,27998 -151102,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCOCC1,0,0.1562975,23966 -151103,CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O,0,0.27267307,14059 -151107,O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1,0,0.057934403,29347 -151117,Cc1cc(C)n(CNc2nc(C(F)(F)F)cs2)n1,0,0.2170989,18458 -151119,Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1,0,0.11363541,27254 -151120,Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCN(c5ccccc5)CC4)nc32)cc1,0,0.09312937,28329 -151124,CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O,0,0.19703244,20271 -151137,O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCCO2,0,0.087332934,28561 -151139,Cc1c(Br)c(=O)[nH]c(=O)n1COCc1ccccc1,0,0.22955082,17385 -151140,CCOc1ccc(NC(=O)N(C2CCCCC2)C(C)c2ccncc2)cc1,0,0.24273671,16293 -151144,CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCOCC3)c(=O)[nH]2)cc1,0,0.12162652,26717 -151149,COC(=O)c1cn(NC(=O)c2ccc3c(c2)OCO3)c(=O)c2ccccc12,0,0.23471965,16955 -151153,Cc1[nH]nc2c1C(c1ccccc1F)CC(=O)N2,0,0.50885135,3892 -151154,O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1,0,0.08417149,28684 -151159,Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1,0,0.24556436,16077 -151173,CSCCC(NS(=O)(=O)c1cccs1)C(=O)NCc1cccs1,0,0.39663005,7299 -151176,CCOC(=O)N1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1,0,0.32312888,10776 -151178,O=C(NC1CCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.12928869,26174 -151179,O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1,0,0.19219182,20745 -151192,O=C(c1ccccc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,0,0.5825791,2435 -151193,O=C(NCc1cccs1)c1cnc2ccccn2c1=O,0,0.19688447,20286 -151201,Brc1cccc(-c2nnc3sc(CN4CCCCC4)cn23)c1,0,0.29528427,12423 -151208,CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0,0.42716685,6154 -151210,CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(C3CCCC3)CC2)c1C,0,0.1807812,21780 -151213,CC(=O)N1c2ccccc2C(=O)OC1c1cccnc1,0,0.33754274,9955 -151217,O=C(NC(Cc1ccccc1)C(=O)N1CCC2(CC1)OCCO2)C1CCCCC1,0,0.08680384,28586 -151238,CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1,0,0.3388595,9894 -151240,c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1,0,0.35210735,9281 -151243,O=C(CCn1c(=O)oc2ccccc21)N1CCCCCC1,0,0.14953867,24590 -151245,Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1,0,0.4894734,4417 -151249,CCN(CCCNC(=O)CCCCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,0,0.21900813,18299 -151254,N#CCSc1nc2ccccc2c(=O)n1CCC(=O)NC1CCCCC1,0,0.13804652,25537 -151255,Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1,0,0.13332953,25901 -151257,O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18038172,21818 -151261,O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1C1CCCCC1,0,0.17203546,22552 -151263,CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1,0,0.57805485,2510 -151266,COc1cccc(CNC(=O)CCCNS(=O)(=O)c2cccs2)c1,0,0.22736003,17570 -151268,CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1,0,0.21911836,18286 -151269,CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(C)CC3)c(=O)c3ccccc23)CC1,0,0.13986802,25399 -151270,CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2C1=O,0,0.33112633,10314 -151271,Cc1cc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)no1,0,0.16748542,22956 -151276,CCn1cc(C(=O)Nn2cnnc2)c(=O)c2ccc(C)nc21,0,0.22904827,17424 -151277,O=C(CNS(=O)(=O)c1ccc(Br)s1)NCC1COc2ccccc2O1,0,0.23456748,16963 -151278,Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)on2)cc1,0,0.052647773,29420 -151280,CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1,0,0.25027934,15723 -151281,Cc1ccc2c(c1)N(CCCC(=O)NCC1COc3ccccc3O1)C(=O)CO2,0,0.22426307,17822 -151284,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,0,0.13733757,25589 -151292,CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2,0,0.17923711,21932 -151296,Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1,0,0.2692482,14298 -151312,O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCCC1,0,0.19848308,20150 -151320,O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.12522756,26457 -151321,CCOc1ccc(CCNC(=O)C2CCC(=O)N2C2CCCCC2)cc1OCC,0,0.067498095,29145 -151322,CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1,0,0.19399294,20567 -151324,O=C(NCCN1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.18086849,21775 -151330,COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2,0,0.3572585,9033 -151331,Cn1c(=O)cc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,0,0.36926964,8442 -151334,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1,0,0.2849172,13164 -151348,O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C12CC3CC(CC(C3)C1)C2,0,0.115122095,27147 -151349,Cc1cccc(NCN2C(=O)c3ccncc3C2=O)n1,0,0.42492273,6234 -151352,Cc1occc1C(=O)Nc1nn[nH]n1,0,0.29006654,12767 -151354,CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,0,0.09147537,28407 -151357,Cc1cccc(OCC2=NS(=O)(=O)c3ccccc3N2)c1,0,0.4513013,5476 -151362,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1,0,0.14051476,25336 -151373,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1,0,0.16242106,23388 -151375,CC(=O)N=c1sc2c3ccccc3ccc2n1C,0,0.50692964,3937 -151376,O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1,0,0.112647705,27312 -151378,CCOCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21,0,0.96335554,12 -151381,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CC1,0,0.11669083,27041 -151390,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21,0,0.2589985,15089 -151392,O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCc2ccccc2C1,0,0.21320337,18805 -151397,O=C1c2ccccc2NC(c2cnc3ccccc3n2)N1O,0,0.4557416,5340 -151401,O=C(Nc1cccnc1)c1noc2c1CCCCC2,0,0.17776293,22059 -151406,Cc1nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cs1,0,0.32277885,10794 -151407,O=C(NCCc1ccccc1)c1noc2c1CCCCC2,0,0.19384977,20581 -151418,CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)[nH]c2=O)c1,1,0.539831,3220 -151420,CCn1ncc(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1C,0,0.65265465,1406 -151422,S=C(c1cccs1)N1CCCC1,0,0.2820231,13391 -151423,COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC,0,0.13755308,25577 -151429,O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,0,0.3643519,8681 -151431,Cc1cc(NC(=O)c2noc3c2CCCC3)no1,0,0.11453211,27197 -151437,O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1,0,0.119159855,26883 -151439,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccn1,0,0.45706245,5300 -151441,CCOc1ccc(S(=O)(=O)NCC2CCCO2)c2cccnc12,0,0.44618052,5619 -151444,COc1ccc(Cn2c(CCC(=O)NCc3ccco3)nc3cccnc32)cc1,0,0.48838523,4448 -151445,O=C(N1CCOCC1)C12CC3CC(C1)CC(C(=O)N1CCOCC1)(C3)C2,0,0.15847054,23761 -151453,CC(c1ccccc1)N1CC(C(=O)NC2CCCC2)CC1=O,0,0.1780016,22042 -151457,COc1cc2[nH]c(=O)n(CCC(=O)NCc3cccnc3)c(=O)c2cc1OC,0,0.11571168,27105 -151474,O=C1Nc2ccccc2OC1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0,0.25911063,15079 -151475,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2s1,0,0.20649134,19405 -151481,O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1,0,0.18393199,21510 -151485,O=C(NCC(c1cccnc1)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.19932246,20064 -151486,COC(=O)c1cc2ccsc2n1CC(=O)N1CCCc2ccccc21,0,0.1861325,21302 -151491,Cc1ccc2c(c1)NC(=O)C(N1CCOCC1)(C(F)(F)F)O2,0,0.25727487,15222 -151492,Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl,0,0.2510471,15670 -151504,Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)no1,0,0.13146673,26034 -151505,COc1ccccc1CN1CC(C(=O)NCc2cccnc2)CC1=O,0,0.13341832,25895 -151507,c1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1,0,0.21906036,18293 -151516,CCOc1ccc(NC(=O)N(C2CCCCCC2)C2CCN(C(C)=O)CC2)cc1,0,0.1322841,25974 -151523,COc1cc(C2C(=O)N(C3CCCC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C,0,0.15682216,23921 -151533,O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1,0,0.21531841,18615 -151537,O=C(Cc1nn[nH]n1)NCc1ccccc1Cl,0,0.21263252,18864 -151539,O=C1C(C=NCc2ccccn2)=C(O)c2ccccc21,0,0.62409645,1782 -151542,O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1,0,0.19659291,20304 -151546,COC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,0,0.34035563,9832 -151552,O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1,0,0.19869816,20129 -151557,Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCCC3=CCCCC3)ccc2n(C)c1=O,0,0.057687417,29353 -151561,CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1,0,0.18746293,21173 -151562,COc1ccc2c(c1)CCc1c(C(=O)N3CCCCCC3)noc1-2,0,0.36243132,8806 -151565,COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O,0,0.35273454,9250 -151568,C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)sc1=S,0,0.17519793,22276 -151570,CCn1c(=O)cc(SCC(=O)NCc2ccccn2)c2ccccc21,0,0.27612144,13803 -151573,Cc1cccc(CN2CCN(CC(=O)NCCCN3CCCC3=O)C2=O)c1,0,0.099093184,28052 -151580,COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1,0,0.22641754,17648 -151581,Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N(C)c3ccccc3)c12,0,0.51142997,3831 -151590,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1,0,0.2554854,15354 -151591,CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1,0,0.26193854,14866 -151594,O=C(CCN1C(=O)c2cccnc2C1=O)NC1CCCCCC1,0,0.16558182,23117 -151596,COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC1CCCO1,0,0.1806646,21790 -151597,Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21,0,0.10602921,27694 -151598,O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,0,0.2907184,12725 -151599,Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCCCC2)c(C(=O)c2ccccc2)c1,0,0.46536687,5056 -151600,Cn1c(C(=O)N2CCCC(C(=O)NCCN3CCOCC3)C2)cc2sccc21,0,0.13479102,25781 -151612,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1C1CC1,0,0.10043215,27982 -151613,Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1,0,0.5178248,3692 -151618,CC(=O)c1n[nH]nc1NC(=O)c1ccccc1,0,0.09808331,28103 -151623,CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cnc2N)CC1,0,0.17219462,22534 -151626,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccnc1,0,0.2950211,12439 -151627,CC(C)=C1C2CC2C2C(C(=O)O)C12,0,0.2725628,14065 -151634,COC(=O)c1ccc(CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)o1,0,0.20127127,19895 -151635,Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NC1CCCCC1,0,0.119879946,26830 -151637,CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1,0,0.22315565,17921 -151639,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1,0,0.20680144,19372 -151642,O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)NCC1CCCO1,0,0.11065776,27435 -151646,O=C1c2cccnc2C(O)N1Cc1cccs1,0,0.16764311,22937 -151647,Cn1c(=O)[nH]c2cc3ccccc3cc21,0,0.48921838,4424 -151655,CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc21,0,0.18330497,21561 -151663,Cc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCc2ccccc2)OCO4)no1,0,0.27882466,13592 -151664,CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Br)s1,0,0.20659824,19401 -151667,O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,0,0.20376565,19647 -151673,CCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2=O)CC1,0,0.098607294,28077 -151675,O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC=C(c2ccccc2)CC1,0,0.27308735,14023 -151680,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,0,0.11294697,27289 -151693,Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.33180916,10283 -151695,Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1,0,0.3548851,9146 -151696,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1,0,0.085420206,28637 -151698,O=C(NC1CCCCC1)N1CCCCCCC1,0,0.2937769,12517 -151703,CC(C)(C)c1cnnn1-c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.2483119,15872 -151706,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12,0,0.17777456,22057 -151711,O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1,0,0.655899,1371 -151728,CCOC(=O)C1CCCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,0,0.14998895,24555 -151729,COc1ccc2nc(SCC(=O)N3CCNC3=O)[nH]c2c1,0,0.11791895,26961 -151731,Clc1n[nH]nc1-c1nn[nH][15n]1,0,0.16312851,23321 -151732,O=C(CCn1c(=O)sc2ccccc21)NCc1cccs1,0,0.27762452,13690 -151734,O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCC2(CC1)OCCO2,0,0.16324393,23313 -151740,Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1,0,0.48213243,4594 -151742,O=C(c1ccc2c(c1)ncn2C1CCCCC1)N1CCC2(CC1)OCCO2,1,0.20173752,19853 -151746,O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,0,0.18057075,21801 -151753,COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC,0,0.21852517,18344 -151754,Cc1ccc(N2C(=O)c3ccc(C(=O)NCCN4CCOCC4)cc3C2=O)cc1,0,0.12598065,26406 -151766,c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1,0,0.42445529,6247 -151767,O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1,0,0.39065754,7528 -151780,CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2,0,0.111421555,27389 -151781,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,0,0.12305494,26631 -151798,Cc1nnc(SCC(=O)NCc2ccco2)[nH]c1=O,0,0.1028146,27871 -151799,Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccco1,0,0.16750503,22950 -151808,COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1,0,0.30200204,12033 -151811,CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.22949122,17389 -151814,O=P(C(c1c[nH]c2ccccc12)N1CCOCC1)(N1CCOCC1)N1CCOCC1,0,0.15598807,23998 -151825,O=C(NC1CCCCC1)c1cc(-c2ccco2)on1,0,0.3000543,12152 -151834,CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1,0,0.26140708,14916 -151836,O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCCCCC1,0,0.1862737,21290 -151843,O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12562601,26436 -151846,COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC,0,0.17883655,21970 -151852,Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,0,0.23229708,17153 -151853,CCOC(=O)C1CCN(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)CC1,0,0.13523121,25743 -151857,Cc1ccc(CCNC(=O)C2CCC(=O)N2Cc2cccnc2)cc1,0,0.14850064,24684 -151858,CN(CCc1ccccn1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0,0.105748475,27710 -151861,O=C(NCCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,0,0.17503886,22295 -151864,CC(=O)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21,0,0.12865269,26227 -151865,CCOC(=O)N1CCC(NC(=O)C2CCCN(c3nc4ccccc4o3)C2)CC1,0,0.15504475,24088 -151868,Nc1nonc1-n1nnc(C(=O)c2ccccc2)c1-c1ccccc1,0,0.5893418,2315 -151877,O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCCCC1,0,0.14986949,24562 -151880,COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC,0,0.18566446,21344 -151883,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1,0,0.21098694,19021 -151890,O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1,0,0.24020852,16483 -151894,O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCOCC1,0,0.11617942,27072 -151901,O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(Cl)cc1,0,0.1555902,24029 -151902,CCC(=O)N1CCCc2cc(S(=O)(=O)NCc3cccs3)ccc21,0,0.15617543,23977 -151912,O=C(CCNS(=O)(=O)c1cccs1)N1CCCCCC1,0,0.18660554,21261 -151917,O=C(Cn1ncc2ccsc2c1=O)N1CCC2(CC1)OCCO2,0,0.20220989,19800 -151918,Cn1c(C(=O)O)c(CC(=O)NCC2COc3ccccc3O2)c2ccccc21,0,0.15898259,23718 -151920,O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCC1CCCO1,0,0.21850568,18346 -151921,O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1,0,0.094540365,28272 -151924,CCC1(CC)C(=O)NC(=NCCc2c[nH]c3ccccc23)NC1=O,0,0.46595016,5036 -151932,O=C1Nc2ccccc2C(O)(C(=O)NC2CC2)N1c1ccc(Cl)c(Cl)c1,0,0.31648868,11159 -151934,Cc1ccc(C2=N/C(=C/N3CCOCC3)C(=O)O2)cc1,0,0.33139375,10302 -151939,CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21,0,0.38769057,7678 -151940,Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1,0,0.2892097,12844 -151948,Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1,0,0.6324715,1673 -151950,O=C(c1ccc(=O)[nH]c1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1,0,0.1044939,27779 -151953,COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O,0,0.22953258,17388 -151964,CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1,0,0.24483617,16132 -151967,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1,0,0.12272199,26653 -151968,CS(=O)(=O)N1CCCC(C(=O)NCc2ccccn2)C1,0,0.1721892,22535 -151973,O=C1CCC(C(=O)NC2(C(=O)NC3CCCCC3)CCCCC2)N1,0,0.13152313,26030 -151975,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1,0,0.20680447,19371 -151976,COc1ccc(N2CCN(CCNC(=O)c3c(C)cc(=O)oc3C)CC2)cc1,0,0.30866557,11610 -151977,CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1,0,0.25080803,15687 -151982,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccccn2)C1,0,0.2051651,19527 -151988,CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1,0,0.32148078,10866 -151989,COc1ccc(OCc2ccc(-c3nc4ccccc4c(=O)n3N)o2)cc1,0,0.53589255,3298 -151993,CC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.110398196,27448 -152007,Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.17387797,22390 -152008,Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N,0,0.26985264,14252 -152011,O=C1c2cccnc2-c2ncccc21,0,0.5420225,3172 -152016,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.2413576,16386 -152018,Cn1nnnc1SCSc1nnnn1C,0,0.26704797,14479 -152027,CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1,0,0.16397813,23251 -152029,O=C(NCCCc1ccccc1)c1cnc2n(c1=O)CCS2,0,0.19899766,20103 -152035,O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1cccnc1,0,0.20516533,19526 -152036,Cc1c(C(=O)NCc2ccccn2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,0,0.2673825,14453 -152037,N#CC1=C(N)Oc2nc(-c3ccccc3)[nH]c2C1c1cccnc1,0,0.6544756,1384 -152047,O=C(NC1CCCCC1)c1noc2c1CCCCC2,0,0.1743104,22351 -152054,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c(nc3c1CCC3)CCC2,0,0.16121179,23509 -152063,Cc1c(NC(=O)OCCNC(=O)Nc2ccccc2)sc(=S)n1C,0,0.27302256,14027 -152066,CCOC(=O)N1CCN(C(=O)CSc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1,0,0.33348006,10179 -152080,Cc1ccc(-c2nc3ncccn3c2NC2CCCC2)o1,0,0.42053303,6388 -152082,O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1,0,0.2570356,15244 -152086,COc1cc(OC)c(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1OC,0,0.26203248,14855 -152088,Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21,0,0.18454047,21447 -152091,COc1cc2[nH]c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC,0,0.16514975,23165 -152095,CN1CC2(C(=O)c3ccccc3)CN(C)CC(C(=O)c3ccccc3)(C1)C2,0,0.3415009,9767 -152097,O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,0,0.12928869,26175 -152106,CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O,0,0.259787,15027 -152113,Cc1cc(N2C(=O)C3CCCN3C2c2sccc2C)no1,0,0.11277846,27301 -152115,O=C(NC1CCCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,0,0.23465541,16960 -152117,CCn1ncc(C2=NOC(C(=O)Nc3cccnc3)C2)c1C,0,0.5823896,2437 -152119,O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,0,0.1410946,25287 -152133,COc1ccc(N2CCN(CCCNC(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1,0,0.15350978,24249 -152134,Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCOCC4)C3)sc2n1,0,0.098904125,28058 -152138,O=C(O)C1C2C=CC(O2)C1C(=O)NC1CCCc2ccccc21,0,0.19699878,20274 -152153,O=C(NCc1cccs1)C1CC(=O)N(C2CCCC2)C1,0,0.1115124,27386 -152156,CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.11514429,27143 -152161,CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)cc1,0,0.0627414,29247 -152162,O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2,0,0.13357295,25877 -152172,Cc1ccc(S(=O)(=O)NCCC(=O)NCCN2CCCCCC2)cc1,0,0.15280572,24293 -152173,O=C(Cc1nn[nH]n1)NCCC1=CCCCC1,0,0.15395342,24197 -152177,COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1,0,0.22731477,17576 -152180,Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2,0,0.33999974,9844 -152192,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1,0,0.21413761,18722 -152193,O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,0,0.27470246,13899 -152196,FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1,0,0.47074553,4914 -152197,O=C(Nc1ccn(C2CC(OC(=O)c3ccccc3)C(CO)O2)c(=O)n1)c1ccccc1,0,0.2784258,13623 -152199,O=C(NCc1ccccn1)c1ccc(N2CCCC2=O)cc1,0,0.2131869,18808 -152200,O=C(c1sccc1-n1cccc1)N1CCCC1,0,0.2423747,16317 -152202,Cc1noc(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2,0,0.15109982,24450 -152205,Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1,0,0.48305112,4569 -152212,O=C(NC1CC1)c1ccc(COc2ccc(F)cc2)o1,0,0.1131976,27266 -152213,c1c2c(cc3sc(N4CCOCC4)nc13)OCO2,0,0.2948455,12449 -152219,CCOC(=O)N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,0,0.2956028,12401 -152228,O=c1cc(CO)oc(CN2CCC(Cc3ccccc3)CC2)c1O,0,0.29153886,12660 -152233,CCCCN(CC)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1,0,0.10475662,27765 -152238,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,0,0.43893453,5835 -152245,CCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1,0,0.12638903,26378 -152246,O=C(NCCc1ccccc1)C1c2ccccc2C(=O)N1C1CC1,0,0.10458031,27774 -152251,Cc1noc(C)c1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.21550028,18602 -152256,O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1,0,0.11702118,27016 -152257,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,0,0.1290905,26193 -152258,CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCc1ccccc1,0,0.10607116,27689 -152260,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccco1,0,0.1620812,23424 -152264,CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1,0,0.7042894,897 -152267,COc1ccc2c(c1)CCc1c(C(=O)NC3CCCCC3)noc1-2,0,0.39299157,7432 -152274,CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC,0,0.18202758,21668 -152276,Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2)cc1,0,0.08027716,28821 -152280,O=C1C2C3C=CC(C3)C2C(=O)N1c1ncn[nH]1,0,0.15831903,23773 -152286,O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCC2(CC1)OCCO2,0,0.23806885,16666 -152290,O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCCCC1,0,0.2912819,12683 -152292,CCOC(=O)c1[nH]c(C)c(C(=O)NCCCN2CCOCC2)c1C,0,0.2010294,19909 -152293,Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1,0,0.5740532,2586 -152294,O=c1cc(CSc2ccccn2)c2ccccc2[nH]1,0,0.29428485,12490 -152295,Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2,0,0.2276602,17540 -152298,Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1,0,0.50249785,4040 -152302,COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1,0,0.24043468,16460 -152304,Cc1ccc2c(c1)N(CCC(=O)NCc1ccccn1)C(=O)CO2,0,0.15378661,24220 -152312,CN(CCCn1c(=S)[nH]c2ncccc2c1=O)Cc1ccccc1,0,0.28009114,13510 -152315,O=P(C(c1ccc2c(c1)OCO2)N1CCOCC1)(N1CCOCC1)N1CCOCC1,0,0.21594322,18559 -152316,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1,0,0.26639435,14529 -152317,O=C(CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccccn1,0,0.2550664,15379 -152322,O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccncc1,0,0.25626168,15306 -152347,COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1,0,0.07576913,28958 -152349,CC1C(=O)CCC1(C(=O)O)c1ccccc1,0,0.21859145,18336 -152354,CC1CC(C)CN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)C1,0,0.092334054,28366 -152359,CN1C(=O)OC2(C)CCc3ccccc3C12C,0,0.23499139,16931 -152361,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,0,0.0790267,28860 -152363,COC(=O)C1=C(C)n2nnnc2NC1c1ccc(Cl)cc1,0,0.17425168,22355 -152372,O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2,0,0.18006669,21852 -152373,CCOC(=O)Nc1oc2ccccc2c(=O)c1CN1CCOCC1,0,0.19036072,20918 -152378,O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1,0,0.10834407,27563 -152379,O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)N1CCN(c2ccccc2)CC1,0,0.20835644,19261 -152392,CCCc1[nH]nc2c1C(/C(C)=C/c1ccccc1)C(C#N)=C(N)O2,0,0.5042962,3997 -152396,Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21,0,0.3289974,10422 -152398,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,0,0.3203668,10938 -152404,O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccco1,0,0.07139426,29066 -152406,O=C(Nc1ccccn1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,0,0.18099657,21759 -152414,O=c1c2ccccc2c2ccccc2c(=O)n1Cc1cccnc1,0,0.4138865,6630 -152416,CCCn1c(C)cc(=O)c2cc(NC(=O)c3ccccn3)ccc21,0,0.39950275,7184 -152421,Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1,0,0.37454346,8215 -152438,CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1,0,0.14140508,25252 -152443,O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1,0,0.23101169,17249 -152447,O=C(NC1CCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,0,0.20201331,19823 -152449,O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,0,0.23535766,16893 -152450,Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc43)ccc21,0,0.21140602,18983 -152451,COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)on3)c2=O)cc1OC,0,0.10551908,27721 -152452,CCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OCC,0,0.39952496,7181 -152457,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,0,0.154979,24091 -152471,COc1cc2nc(=S)n3[nH]c(CCn4nc(C)cc4C)nc3c2cc1OC,1,0.30028442,12131 -152475,Cc1cc(C)c2c(n1)nn1c(C3CC3)cc(C(F)(F)F)nc21,0,0.57944834,2494 -152482,O=C(CC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,0,0.11624756,27068 -152486,O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.16145854,23483 -152489,COC(=O)/C=c1/sc2nc3ccccc3n2c1=O,0,0.3981943,7239 -152492,COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCCCC4)n3)n2)cc1,0,0.21159382,18960 -152504,Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O,0,0.18938296,20995 -152508,CN(CCNC(=O)c1ccc(N2CCCC2=O)cc1)CCc1ccccc1,0,0.19007899,20945 -152509,Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)/C(=N\O)CCC1,0,0.38877186,7624 -152514,COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1,0,0.1855151,21358 -152515,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,0,0.21975222,18221 -152518,CCOC(=O)N1CCC(NC(=O)C2CCCN(S(C)(=O)=O)C2)CC1,0,0.20441532,19597 -152521,O=C(NCc1ccccn1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1,0,0.1730984,22453 -152536,O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCC2(CC1)OCCO2,0,0.11689365,27025 -152542,COc1ccc(N2CCN(CCNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,0,0.2757096,13829 -152543,CC1CC(C)CN(CCCNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)C1,0,0.10161365,27922 -152544,O=S(=O)(NCc1cccs1)c1cccc2cccnc12,0,0.34812716,9450 -152549,CC(C)CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1,0,0.17195109,22559 -152558,Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCCCCC2)CC1,0,0.1211404,26750 -152561,O=C(CNS(=O)(=O)c1cccc2nonc12)NCc1ccc(F)cc1,0,0.2325169,17138 -152562,O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1,0,0.26223287,14839 -152564,O=c1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)nc12,0,0.76750493,447 -152565,Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)no1,0,0.047529016,29463 -152567,CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,0,0.3328011,10219 -152571,COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cn1,0,0.2780723,13648 -152575,COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccs2)cc1,0,0.28392348,13243 -152583,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0,0.35859567,8973 -152617,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,0,0.2875534,12970 -152624,CC1CN(C)C(C)CC1NCc1ccc2c(c1)OCO2,0,0.19768552,20216 -152628,COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC,0,0.096420385,28187 -152629,Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1-c1ccccc1,0,0.16852662,22853 -152632,O=C(c1cccc(-n2cnnn2)c1)N1CCOCC1,0,0.1477362,24742 -152635,Cn1c(=O)c2c(nc(OC/C=C/c3ccccc3)n2C)n(C)c1=O,0,0.27003512,14239 -152637,O=C(c1sc2ccccc2c1Cl)N1CCC2(CC1)OCCO2,0,0.21446522,18689 -152643,O=S1(=O)NC(=NCc2ccco2)c2ccccc21,0,0.27892065,13584 -152644,N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1,0,0.4927505,4306 -152646,CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,0,0.14328723,25115 -152651,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2,0,0.31266755,11387 -152652,O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1,0,0.18291433,21595 -152654,CSc1nsc(SCC(=O)NC2CCCCC2)n1,0,0.20846209,19249 -152657,CC1CN(c2cc3nccnc3cc2F)CC(C)O1,0,0.21540698,18609 -152659,O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.30026603,12134 -152671,O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.21210104,18921 -152673,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccccn4)CC3)C2=O)cc1OC,0,0.25399798,15459 -152674,Cc1nn(C(=O)N2CCCCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.11755893,26977 -152676,O=C(CCSc1ccccc1)NCCN1CCOCC1,0,0.13099872,26066 -152678,Cc1cc(C(=O)NC(C)c2ccncc2)cs1,0,0.24642608,16016 -152679,Cc1cc(C(=O)NCc2cccs2)cs1,0,0.26754764,14434 -152688,Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)CCC3,0,0.4488024,5540 -152691,COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl,0,0.42351237,6283 -152696,CN1CCN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)CC1,0,0.2856598,13112 -152699,Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1,0,0.16449481,23211 -152700,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCC(=O)N1C1CCCC1,0,0.06617126,29178 -152701,Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1,0,0.1520953,24360 -152706,Cc1noc(C)c1C(=O)Nc1cccnc1,0,0.24697097,15976 -152707,O=c1oc2ccccc2c2c1ncn2C1CCCCC1,0,0.36318603,8762 -152711,NS(=O)(=O)c1ccc(CCNC2CC(=O)N(Cc3ccccc3)C2=O)cc1,0,0.3661809,8591 -152717,O=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1,0,0.2689662,14317 -152723,NC(=O)C1CCN(CC(=O)Nc2ccccn2)CC1,0,0.1669365,23010 -152726,Cc1nc2ccc(NC(=O)N3CCOCC3)cc2s1,0,0.07927559,28854 -152727,O=C(c1ccccc1-c1ccccc1)N1CCOCC1,0,0.17909367,21949 -152733,CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2,0,0.18092173,21767 -152743,CN1CCN(CCCn2cnc3c(=O)oc4ccccc4c32)CC1,0,0.24822123,15875 -152756,Cc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1N,1,0.12351733,26603 -152762,COc1ccc(CCNc2cc(=O)[nH]c(N)n2)cc1,0,0.27592483,13815 -152765,CN1CCC(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1,0,0.20848754,19248 -152769,O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(-c2cnc3ccccc3n2)c1,0,0.1302314,26111 -152771,O=C1C2CC=CCC2C(=O)N1CC1CCCO1,0,0.12862206,26229 -152778,N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O,0,0.55916375,2841 -152782,O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1,0,0.079612926,28840 -152783,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,0,0.14349923,25093 -152786,COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1,0,0.47350195,4833 -152797,Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccncc4)o3)n2)cc1,0,0.17596169,22218 -152805,Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,0,0.07757033,28906 -152809,Cc1cc(C)nc(SC2=CS(=O)(=O)c3ccccc32)n1,1,0.5514253,2990 -152813,COC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21,0,0.29648608,12355 -152817,Cn1c(CN2CCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21,0,0.3421178,9725 -152821,O=C1CC(=O)N(c2ccc3c(c2)OCO3)C(=O)N1,0,0.18814437,21104 -152823,CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cs1,0,0.23128875,17222 -152831,CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2,0,0.37474814,8205 -152837,Cc1c(NC(=O)c2cnn3cccnc23)c(=O)n(-c2ccccc2)n1C,0,0.27011582,14234 -152851,CN1CCN(/C=N/c2c(C#N)cnn2C)CC1,0,0.1925741,20710 -152856,CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.40269348,7060 -152859,Cc1ccc(SCCC(=O)NCc2ccco2)cc1,0,0.22639166,17651 -152860,Clc1ccc(Cn2ncc3c(NCCN4CCOCC4)ncnc32)cc1,0,0.08574738,28616 -152867,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCO1,0,0.15203166,24367 -152872,O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1,0,0.27655554,13771 -152875,c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,0,0.326638,10563 -152881,c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1,0,0.53400505,3319 -152885,CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,0,0.39123788,7510 -152888,O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl,0,0.31228632,11408 -152892,O=C(Oc1ccc(-c2nc(-c3ccccn3)no2)cc1)c1ccccc1,0,0.2558854,15322 -152894,O=C(Nc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1,0,0.21216048,18915 -152896,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccccn2)cc1,0,0.38167655,7915 -152901,O=C1CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1Cc1ccccc1,0,0.3611855,8850 -152905,Cc1cc(NC(=O)c2cnn3cccnc23)no1,0,0.10128634,27940 -152907,Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.06584614,29188 -152912,O=C(Nc1nonc1NC(=O)C1CCCCC1)C1CCCCC1,0,0.2094092,19174 -152914,CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,0,0.20676611,19379 -152931,Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.4406525,5783 -152935,O=C(Oc1ccc(OC(=O)N2CCOCC2)cc1)c1ccccc1,0,0.13384281,25851 -152940,CCn1nnc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)n1,0,0.60959125,2006 -152945,O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1,0,0.22516811,17746 -152946,O=C1CC(N2CCSCC2)C(=O)N1CCc1ccccc1,0,0.14263123,25166 -152950,C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1,0,0.14397547,25056 -152960,CN(C)c1nc(N)nc(CSc2nnnn2C)n1,0,0.23305768,17076 -152963,O=C(NCCC1=CCCCC1)c1cnccn1,0,0.22561486,17705 -152976,COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1,0,0.12199031,26700 -152988,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1,0,0.21284053,18844 -152998,O=C(CC1C(=O)NCCN1C(=O)c1ccc(F)cc1)OCc1ccccc1,0,0.16044562,23586 -153001,c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1,0,0.36205223,8824 -153002,O=C(Cc1cccs1)Nc1nnc(CCc2ccccc2)s1,0,0.26707345,14475 -153011,N#Cc1cnn(Cc2ccccc2)c1/N=C/N1CCOCC1,0,0.30378658,11920 -153015,Cc1nnc(SCc2cnc(-c3ccccc3)o2)[nH]c1=O,0,0.12087281,26766 -153016,O=C1c2ccccc2C(=O)N1CCCCCC(=O)N1CCc2ccccc21,0,0.14196075,25214 -153019,O=C(CCc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1,0,0.42384595,6270 -153021,CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1,0,0.20624614,19422 -153022,O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cccs2)cc1,0,0.25837746,15133 -153027,N#C/C(C(=O)N1CCOCC1)=C1\Nc2ccccc2S1,0,0.12469162,26502 -153031,O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ncn[nH]1,0,0.36945465,8431 -153032,Cc1nnc2sc(-c3csc4c3CCCC4)nn12,0,0.38948607,7583 -153033,O=C(O)C1C2C=CC(C2)C1C(=O)NCCOCc1ccccc1,0,0.10762929,27601 -153035,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1,0,0.20156214,19869 -153036,CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1,1,0.19732016,20239 -153039,CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(N)=O,0,0.08821484,28535 -153041,N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1,0,0.5111201,3840 -153049,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccn1,0,0.11397939,27230 -153057,N#CC1=C(N)Oc2ccccc2C12C(=O)Nc1n[nH]c(-c3ccccc3)c12,0,0.6473941,1470 -153060,O=C(Nc1nc(SCc2ccc(F)cc2)ns1)c1ccco1,0,0.28062856,13475 -153067,O=C1COc2ccc(C(=O)NCc3ccco3)cc2N1,0,0.2965927,12343 -153068,O=S(=O)(Cc1ccccc1)N1CCN(C2Cc3ccccc3C2)CC1,0,0.2532156,15503 -153069,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(CN2CCOCC2)c1,0,0.15006968,24541 -153071,O=C(Nc1cccc2cccnc12)c1cccc(N2C(=O)CCC2=O)c1,0,0.44458494,5669 -153078,O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cccc2ccccc12,0,0.41550583,6571 -153080,NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1,0,0.11747964,26983 -153081,O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C1CCCO1,0,0.29390547,12508 -153083,CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1,0,0.2632749,14749 -153090,Cc1nnc(NCCN2CCOCC2)[nH]c1=O,0,0.11382844,27239 -153093,c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.34646133,9527 -153094,Cc1cc(NC(=O)Cc2cccs2)nn1CC(=O)NCc1ccco1,0,0.24713677,15963 -153099,CC12CCC(C(=O)Nc3cccnc3)(CC1=O)C2(C)C,0,0.1535606,24244 -153102,c1ccc(CCc2nc(-c3ccncc3)no2)cc1,0,0.09627728,28195 -153107,Cc1nc(NC(=O)c2csc3ccccc23)sc1C,0,0.5807157,2469 -153114,O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccn2)CC1,0,0.19312514,20658 -153117,Cc1noc(C)c1C(=O)N1CCN(c2ncccn2)CC1,0,0.20555866,19490 -153120,O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.2828821,13331 -153121,Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1,0,0.43984917,5807 -153123,O=C(NCCCN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2,0,0.16456074,23200 -153132,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1,0,0.45375898,5404 -153137,c1ccc(CCCc2nc(-c3ccccn3)no2)cc1,0,0.32645246,10577 -153142,O=C1CCC(=O)N1OCCCCOc1ccccc1,0,0.22277932,17946 -153147,CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1,1,0.64716995,1475 -153150,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,0,0.06490801,29211 -153155,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,0,0.12333414,26616 -153158,OCCN(Cc1ccccc1)CC1CC2C=CC1C2,0,0.21070035,19052 -153165,CS(=O)(=O)N1CCc2cc(C(=O)N3CCOCC3)ccc21,0,0.11807868,26950 -153166,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2,0,0.3116193,11446 -153172,CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5ccncc5)cc4)CC3)C2=O)cc1,0,0.21889792,18311 -153176,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2cccnc2)no1,0,0.21297394,18837 -153189,O=S(=O)(CC(CN1CCCC1)N1CCCC1)c1ccc2ccccc2c1,1,0.3547783,9156 -153192,O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,0,0.17211536,22542 -153195,Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1,0,0.2252252,17734 -153198,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1,0,0.24060223,16454 -153202,O=C(NC1=NCCS1)C12CC3CC(C1)CC(C(=O)NC1=NCCS1)(C3)C2,0,0.17746617,22080 -153213,CN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)CC1,0,0.4100848,6767 -153224,CCn1c2ccccc2c2cc(C3C(C#N)=C(N)Oc4n[nH]c(COC)c43)ccc21,0,0.52444977,3545 -153227,O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1,0,0.25857818,15117 -153230,Cn1nnc2cc(C(=O)N3CCSCC3)ccc21,0,0.23276767,17110 -153231,Cc1noc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C,0,0.3703069,8391 -153242,Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,0,0.22497906,17760 -153246,C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1sc(N)nc1C,0,0.22261375,17962 -153256,CC1(C)CC(=O)c2cc(C(=O)Nn3cnnc3)c(=O)n(-c3ccccc3)c2C1,0,0.1915724,20815 -153257,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,0,0.2933795,12541 -153258,O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)N1CCOCC1,0,0.08698217,28579 -153261,Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1,0,0.6659369,1271 -153274,Nc1ncnc2nc(Sc3ccc(Cl)cc3)[nH]c12,0,0.46714038,5012 -153276,O=C(Cc1cccs1)N1CCC2(CC1)OCCO2,0,0.18407875,21496 -153277,Cc1nn(CCCNC(=O)C2CCCO2)cc1Br,0,0.17451961,22335 -153283,O=C1CCCN1CCC1CCN(C2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1,0,0.16479768,23186 -153284,Cc1cn(C2CC3OCC3O2)c(=O)[nH]c1=O,0,0.13802055,25539 -153286,Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12,0,0.20008923,19999 -153287,Cn1cccc1-c1nc2ccc(NC(=O)c3ccco3)cc2[nH]1,0,0.4988784,4129 -153289,Cc1sc2nc(-c3ccco3)oc(=O)c2c1C,0,0.3808415,7946 -153290,Cc1cc(C)nc(NC(=O)CSc2ccccn2)n1,0,0.2524696,15554 -153297,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCSCC1,0,0.23831093,16652 -153298,O=C(Nc1ccc(F)cc1F)c1cc2n(n1)C(C(F)(F)F)C1CCCCC1N2,0,0.16379122,23261 -153300,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1,0,0.504163,4002 -153302,O=C(CCS(=O)(=O)Cc1ccccc1)NCc1ccco1,0,0.27876812,13599 -153317,O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.34891048,9409 -153318,O=c1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2o1,0,0.2114227,18981 -153320,Cc1cc(C(=O)NCCCc2ccccc2)no1,0,0.24471588,16140 -153321,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCCC2,0,0.45348012,5410 -153322,O=C(CN1CCOCC1)Nc1ccc(Oc2ccc(NC(=O)CN3CCOCC3)cc2)cc1,0,0.1158467,27094 -153326,O=C1NC(=O)C(CCc2ccncc2)(c2ccccc2)C(=O)N1,0,0.2626136,14806 -153327,c1ccc(-c2ccccc2OCCn2cncn2)cc1,0,0.30157992,12055 -153329,O=S(=O)(NCC1CCCO1)c1ccc2oc3ccc(S(=O)(=O)NCC4CCCO4)cc3c2c1,0,0.23269056,17115 -153330,O=C(NCCCCC(NC(=O)C1CCCCC1)C(=O)O)c1ccccc1,0,0.14728075,24783 -153332,c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1,0,0.24659437,16000 -153334,COc1ccc(CCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1OC,0,0.28973073,12794 -153339,O=c1[nH]c(N2CCc3ccccc32)nc2c1CCCC2,0,0.40534404,6956 -153340,O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1,0,0.097605154,28130 -153349,Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,0,0.22322112,17914 -153356,Cn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21,0,0.3253557,10630 -153364,CCCN1C(=O)C(O)(C2CC(=O)CC(C)(C)O2)c2ccccc21,1,0.19919233,20076 -153365,COc1ccc2c(c1)N(C(=O)CSc1n[nH]c(C)n1)C(C)(C)C=C2C,0,0.29535046,12419 -153367,O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCOCC1,0,0.21859957,18335 -153371,CC1=C(C)CC(C(=O)N2CCN(Cc3ccccc3)CC2)C(C(=O)O)C1,0,0.21322861,18801 -153374,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1,0,0.20912564,19196 -153375,Cc1cc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)no1,0,0.18678662,21246 -153377,O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,0,0.27467167,13901 -153380,Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1,0,0.33873785,9902 -153385,CS(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,0,0.32858673,10448 -153386,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)c(-n3nc4ccccc4n3)cc2O)cc1,0,0.7345092,662 -153395,c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1,0,0.16067341,23570 -153397,CSc1nc(N2CCOCC2)c2c(c1C#N)CCCCC2,0,0.12707292,26330 -153414,CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N,0,0.47540808,4783 -153424,COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2,0,0.7342137,665 -153430,Cc1nc(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)n[nH]1,0,0.2641693,14679 -153436,CN1CCN(S(=O)C23CC4CC(CC(C4)C2)C3)CC1,0,0.36088565,8859 -153440,O=S(=O)(CCSc1nc2ccccc2o1)Cc1ccccc1,0,0.26393586,14699 -153441,Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1,0,0.6792574,1143 -153446,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1,0,0.36937213,8434 -153452,CCOc1ccccc1-c1nnc(SCC(=O)NC2CC3CCC2C3)n1CC,0,0.1590432,23711 -153453,O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,0,0.20967129,19152 -153459,Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1,0,0.18174055,21690 -153476,COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(C)on1,0,0.23952001,16533 -153480,Cc1cc(C(=O)NCCCN2CCCC2=O)no1,0,0.18735798,21188 -153481,CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1,0,0.20115775,19903 -153483,O=C1CC(N2CCOCC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.12347184,26606 -153486,Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2,0,0.3955362,7337 -153488,CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3csc4ccccc34)cc2)CC1,0,0.2809853,13456 -153491,O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccc2c(c1)OCO2,0,0.09724908,28146 -153494,O=C(Nc1nccs1)C1C2/C=C\CCCCC21,0,0.26705495,14478 -153496,Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21,0,0.4671882,5008 -153506,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(C)o1,0,0.2220096,18025 -153508,CCOC(=O)/C=C1\Nc2ccccc2SC1=O,0,0.44218498,5737 -153509,CCOC(=O)C1C(=O)NC(N2CCOCC2)=NC1c1ccco1,0,0.11492679,27161 -153513,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCC1CCCO1,0,0.26384202,14705 -153518,COC(=O)c1sccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.08497561,28651 -153528,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)C3c3cccs3)ccc2O1,0,0.07225155,29045 -153529,O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1cccnc1,0,0.13181576,26007 -153541,N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1,0,0.23511843,16916 -153545,Cc1cc(NC(=O)CSC2=NCCS2)no1,0,0.080471665,28805 -153548,Nc1nnc(CCC2CCCCC2)s1,0,0.38870874,7627 -153550,N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)NCc1ccco1,0,0.33710822,9985 -153555,CN(C)c1nc(N)nc(Cn2ccnc2)n1,0,0.20603704,19440 -153558,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,0,0.31382972,11321 -153559,CCc1nnc(NC(=O)OCc2ccccc2)s1,0,0.23492847,16938 -153560,Cc1cc2c(cc1C)NC1(C(=O)Nc3ccccc31)C1=C(CC(C)(C)CC1=O)N2,0,0.27812874,13643 -153564,O=C(c1ccc(C(=O)N2CCOCC2)nc1)N1CCOCC1,0,0.09879373,28063 -153581,CCOC(=O)N1CCN(C(=O)c2cc(-n3cnnc3)ccc2Cl)CC1,0,0.1452563,24954 -153585,O=C(c1cccnc1)N(Cc1ccccc1)c1ccccc1,0,0.25907862,15082 -153588,O=C(Nc1cccnc1)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.34840596,9433 -153589,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,0,0.2401337,16487 -153593,O=C(O)C1CCCCC1C(=O)NCCCc1ccccc1,0,0.17013176,22723 -153594,COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cccs2)cc1,0,0.36573163,8612 -153595,CC1(C)NC(=O)N(CC(O)CNC23CC4CC(CC(C4)C2)C3)C1=O,0,0.15732932,23869 -153597,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2,0,0.1343105,25824 -153608,Cc1noc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.17023033,22712 -153611,O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.23891798,16589 -153617,O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1,0,0.15112925,24447 -153618,Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1,0,0.16662006,23034 -153620,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.22696091,17606 -153624,Nc1ncnc2c1ncn2CCNCCc1ccccc1,0,0.3251738,10636 -153628,O=C1CC(C(=O)NCc2ccccc2)N=C(N2CCCCC2)N1,0,0.13751023,25580 -153639,O=C1CC(SCCO)C(=O)N1c1ccc(Oc2ccccc2)cc1,0,0.25532153,15364 -153664,Oc1c(CN2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12,1,0.77418965,416 -153673,O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1,0,0.21971154,18226 -153677,CC1(C)CC(CCNC(=O)c2ccco2)CC(C)(C)N1,0,0.20420171,19614 -153683,Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)sc1-c1ccccc1,0,0.300316,12128 -153688,NC(=O)C1CCN(C(=S)c2cccs2)CC1,0,0.28883567,12871 -153691,CC(=O)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1,0,0.2699337,14247 -153694,COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O,0,0.64031655,1559 -153699,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,0,0.20091844,19917 -153701,CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1,0,0.16677786,23016 -153706,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.10249027,27885 -153709,Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1,0,0.7596966,500 -153714,CSc1nsc(SCC(=O)N2CCN(c3ccccc3)CC2)n1,0,0.14751378,24761 -153716,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21,0,0.31465563,11271 -153734,Cc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCOCC2)cc1,0,0.3058246,11790 -153739,Cn1nc(C(=O)N2CCCC2)c2ccccc2c1=O,0,0.20470464,19578 -153742,Cc1c(-c2ccccc2)[n+](=O)c(-c2ccco2)c(C)n1[O-],0,0.58923215,2320 -153744,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(C)CC2)cc1,0,0.23488192,16941 -153745,O=C(c1nc2ncccn2n1)N1CCc2ccccc2C1,0,0.34456623,9601 -153746,COc1ccccc1S(=O)(=O)n1cc(Cc2ccccc2)c(N)n1,0,0.34141728,9768 -153752,CC12CCC(C(=O)NC3CCCC3)(CC1=O)C2(C)C,0,0.2502841,15721 -153753,O=C(NCc1cccnc1)c1ccccn1,0,0.26166147,14893 -153760,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.11887733,26897 -153762,N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2,0,0.23468304,16956 -153767,O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.17556983,22253 -153780,Cc1oc(CSCC2CCCO2)cc1C(=O)O,0,0.10186946,27914 -153788,CCc1cc(C(=O)OC)c(NC(=O)CC2NCCNC2=O)s1,0,0.2469138,15984 -153789,CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnc(C)s1,1,0.16525526,23152 -153796,COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)N1CCCC1,0,0.14189158,25217 -153798,O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21,0,0.40134814,7105 -153799,Nc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1,0,0.2219901,18029 -153801,O=C(O)c1ccccc1SCc1ccc2c(c1)OCO2,0,0.08445989,28676 -153807,c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1,0,0.26361743,14720 -153808,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1,0,0.10333775,27838 -153810,O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1ccco1,0,0.47731066,4734 -153811,CC1(C)CC(C#N)(N2CCOCC2)CCO1,0,0.12623617,26389 -153817,O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.13755979,25574 -153818,O=C1c2cccnc2C(=O)N1Cc1ccc2c(c1)OCO2,0,0.35930464,8941 -153826,CC1(C)NC(=O)N(CCOCCOc2cccc(Oc3ccccc3)c2)C1=O,0,0.169229,22802 -153827,O=C1CC(C(=O)Nc2ccccc2)N=C(N2CCOCC2)N1,0,0.15838654,23770 -153830,CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,0,0.1176741,26972 -153833,O=C(CCSCCC(=O)N1CCCC1)N1CCCC1,0,0.11674046,27038 -153840,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1,1,0.40068805,7128 -153843,Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12,0,0.27142763,14130 -153847,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCCCn1ccnc1,0,0.3766015,8115 -153855,Cc1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)nn1C,0,0.20894645,19206 -153861,O=C(N1CCOCC1)N1c2ccccc2CC(N2CCOCC2)c2ccccc21,0,0.1637737,23266 -153875,c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12,0,0.3749714,8198 -153880,Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCCC1,0,0.21137717,18986 -153882,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2,0,0.5150511,3751 -153884,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.33365366,10170 -153891,c1ncn(CCOc2ccc3c(c2)CCC3)n1,0,0.13913456,25461 -153892,CN1CCN(c2ccccc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1,0,0.36306262,8770 -153896,O=C(CCc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1,0,0.2173405,18437 -153898,CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1,0,0.22515468,17748 -153899,COC(=O)c1cc(-c2c[nH]c3ccccc23)n[nH]1,0,0.40866837,6830 -153907,CN(C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1,0,0.40858015,6833 -153918,c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1,0,0.2189698,18305 -153924,O=C1C(=O)N(CCN2CCOCC2)C(c2ccncc2)/C1=C(/O)c1ccc2c(c1)OCO2,0,0.07127242,29072 -153926,CCn1nccc1C(=O)NC1=C(C#N)CCC1,0,0.23444654,16977 -153932,Oc1c(-c2cc(-c3ccco3)[nH]n2)ccc2ccccc12,0,0.7498302,561 -153938,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1nc2ncccn2n1,0,0.18323216,21567 -153939,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2Cl)n1,0,0.30749792,11685 -153940,c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.27680048,13760 -153947,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1noc2c1CCCC2,0,0.12084449,26768 -153949,O=S1(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21,0,0.41517314,6582 -153950,CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O,0,0.12739053,26303 -153952,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(CC1=O)C2(C)C,0,0.2104481,19076 -153954,Cc1nnc(N2CCc3ccccc3C2)[nH]c1=O,0,0.29883456,12218 -153956,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0,0.34788844,9460 -153958,CC(=O)N1C(c2ccccc2)CC(=O)OC1c1ccc2c(c1)OCO2,0,0.25086042,15683 -153972,O=C1C(Cl)=C(N2CCOCC2)C(=O)N1CCc1ccccc1,0,0.31416336,11297 -153978,c1ccc2sc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc2c1,0,0.236687,16781 -153987,Cn1c(Cc2csc(N)n2)nnc1SC/C=C/c1ccccc1,0,0.33309624,10205 -153993,O=c1c2ccccc2nc2n1-c1ccccc1CCC2,0,0.51590973,3732 -153994,Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,0,0.2219,18041 -153995,Cc1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1,0,0.45020425,5501 -153997,O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)NCc1ccco1,0,0.4924329,4317 -153999,Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1,0,0.36337066,8754 -154000,O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1,0,0.19081832,20871 -154004,O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(C2CCCCC2)CC1,0,0.17522548,22274 -154009,O=C(Nc1cccnc1)C1OCCc2ccccc21,0,0.3476648,9472 -154015,COCc1cc(C)nc2sc(C(=O)N3CCCC3)c(N)c12,0,0.35647476,9072 -154017,CC(=O)c1n[nH]nc1Nc1nc(C)cc(C)n1,0,0.1669843,23008 -154018,CN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1,0,0.41638067,6549 -154019,O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,0,0.27831072,13630 -154021,O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1,0,0.22502565,17755 -154024,On1onc2c3cc(-c4ccccc4)nc3ccc21,1,0.6951685,978 -154033,O=C(Nc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)n1)C1CC2CCCC(C1)C2=O,0,0.3572604,9032 -154036,O=C(N1CCOCC1)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1,0,0.11859753,26917 -154038,CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1,0,0.10882256,27533 -154044,COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCN2CCN(C)CC2)cc1,0,0.18228462,21645 -154048,O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2,0,0.51647556,3719 -154049,O=S1(=O)NC(=NC2CCCCCC2)c2ccccc21,0,0.17014036,22721 -154050,CN1CCN(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)CC1,0,0.35027593,9354 -154052,COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1,0,0.36543092,8628 -154060,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccs1,0,0.24511257,16109 -154061,O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccco1,0,0.28955084,12806 -154067,CCOC(=O)N1CCC(NC(=O)c2cnn3c2NC(c2ccco2)CC3C(F)(F)F)CC1,0,0.13714653,25600 -154070,Cc1occc1C(=O)n1nnc2ccccc21,0,0.3487113,9415 -154075,O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2,0,0.3494038,9387 -154089,Cc1c(C(=O)NC2CCCCC2)oc2c1C(=O)CC(C)(C)C2,0,0.1529402,24282 -154091,CSc1nsc(SCC(=O)Oc2ccc(NC(C)=O)cc2)n1,0,0.16798829,22905 -154099,Cc1nc2cc(-c3ccccc3)ccc2o1,0,0.47887442,4687 -154100,Cc1ccc(NC(C(N)=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,0,0.32220536,10822 -154102,O=C(NCc1ccc(N2CCCC2=O)cc1)NC1CCCCC1,0,0.18110238,21749 -154108,Cc1cc(C(=O)NCCCN2CCCC2=O)cs1,0,0.19472575,20501 -154113,O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2,0,0.58350384,2412 -154117,Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1,0,0.22059682,18146 -154123,O=C(CN1CCOCC1)NCCNC(=O)CN1CCOCC1,0,0.1354408,25717 -154135,Cc1cc(=O)[nH]c(SCCOc2ccc3c(c2)CCC3)n1,1,0.15509984,24080 -154139,COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,0,0.5933405,2238 -154140,CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2c1C,0,0.2100979,19114 -154147,Cc1nc2cc(NC(=O)N(C)c3ccc4ccccc4c3)ccc2o1,0,0.42943442,6089 -154149,CN1CCC(O)(c2ccccc2)C2CCCC21,0,0.21014197,19110 -154150,Cc1noc(C)c1C(=O)NCCCN1CCCC1=O,0,0.16335994,23301 -154152,CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1,0,0.32800117,10487 -154154,Cn1ncc(C#N)c1/N=C/N1CCCCC1,0,0.18108846,21753 -154159,Cc1cc(NS(=O)(=O)Cc2ccccc2)no1,0,0.0990594,28053 -154165,Brc1cc2c(cc1COc1ccc(-c3nn[nH]n3)cc1)OCO2,0,0.287217,12994 -154168,O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2,0,0.29468936,12460 -154169,O=C(Nc1ccc2c(c1)OCCO2)C1CCC1,0,0.21936482,18263 -154177,Cc1cc(C(=O)Nc2cccnc2)cs1,0,0.2625405,14813 -154180,O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1,0,0.193527,20619 -154186,CCc1nc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)no1,0,0.23063177,17284 -154189,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1,0,0.28584895,13101 -154191,O=C(Nc1cnccn1)c1ccncc1,0,0.30413118,11898 -154192,O=S1(=O)CCC(NS(=O)(=O)/C=C/c2ccccc2)C1,0,0.3202602,10943 -154197,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1,0,0.41120288,6737 -154200,O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1Cc1ccccc1,0,0.15727678,23874 -154203,Cc1c(N=CN2CCOCC2)c(=O)n(C)c(=O)n1C,0,0.17117554,22634 -154205,O=C(NCc1ccncc1)c1cnccn1,0,0.21608901,18541 -154211,Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O,0,0.09713722,28150 -154212,Nc1ncnc2c1ncn2CCN1CCCCC1,0,0.25447363,15426 -154220,O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1,0,0.18962568,20976 -154224,CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1,0,0.4309156,6049 -154237,O=C(CS(=O)(=O)Cc1ccccc1)NCC1CCCO1,0,0.19414653,20556 -154241,COc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1,0,0.35758865,9022 -154243,CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2,0,0.238484,16633 -154245,Cc1nnc(NC2CCCCC2)[nH]c1=O,0,0.22571802,17700 -154249,O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1,0,0.21716963,18453 -154251,O=C(Oc1cccc2c(OC(=O)N3CCOCC3)cccc12)N1CCOCC1,0,0.19779648,20206 -154252,C=C1CSc2nc(=O)c3c(C)c(C)sc3n21,0,0.38090107,7939 -154256,Cc1ccnc(NC(=O)CCC2CCCCC2)c1,0,0.33729833,9966 -154257,Cc1cc(C(=O)NC(C)c2ccncc2)no1,0,0.26351222,14730 -154259,O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.2784172,13625 -154261,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,0,0.6649011,1282 -154263,Cc1cc(C(=O)Nc2ccccn2)no1,0,0.33890375,9891 -154269,CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1,0,0.3295055,10391 -154273,O=S(=O)(NCc1ccncc1)c1ccc(Br)s1,0,0.15935938,23681 -154276,CCOC(=O)c1c(C)[nH]c(NC(=O)N2CCOCC2)c1C,0,0.19224261,20740 -154283,Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2NC(=O)c2ccco2)cc1C,0,0.47095895,4907 -154284,Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21,0,0.18016475,21840 -154285,NC1=NC(=O)CC(C(=O)NCc2ccccc2)S1,0,0.33260456,10227 -154288,Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1,0,0.272625,14062 -154289,C=CCN1C(=O)C(CC(=O)O)SC1=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.33244312,10239 -154290,O=C(NCc1cccs1)c1cnn2cccnc12,0,0.22128864,18100 -154299,COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1,1,0.43342406,5991 -154309,Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCc2ccccc21,0,0.14104341,25290 -154311,Cc1n[nH]c(=O)nc1N1CCN(c2ccccc2)CC1,0,0.28279722,13338 -154312,COc1ccc(S(=O)(=O)NCCSCc2cccs2)cc1,0,0.22729097,17578 -154313,O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0,0.2273301,17575 -154317,O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1,0,0.29099903,12708 -154319,Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1,0,0.16538659,23135 -154331,c1ccc(CCc2nc(-c3ccccn3)no2)cc1,0,0.2975849,12293 -154334,O=C(Nc1cccc2ncccc12)c1cc2ccccc2o1,0,0.6219376,1821 -154340,CC1(CC(=O)O)C(=O)N=C2C=CC=CN21,0,0.13471746,25791 -154342,CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0,0.37087345,8366 -154346,COc1ccc(O)c(-c2cn[nH]c2-c2cccs2)c1,0,0.6901494,1030 -154348,C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1,0,0.33405155,10143 -154352,O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.11928785,26875 -154354,COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1,0,0.24729796,15950 -154358,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.10695957,27637 -154360,O=C(C1CCCCC1)N(Cc1ccccc1)c1ccccn1,0,0.24178456,16355 -154364,OCc1nc2ccccc2n1CC(O)Cn1ccc2ccccc21,0,0.23856324,16626 -154378,O=C(Nc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,0,0.2833218,13301 -154379,Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1,0,0.14764346,24753 -154383,Cc1cc(C)c2c(CC(=O)N(CCC#N)Cc3cccnc3)coc2c1,0,0.41746148,6500 -154385,S=c1[nH]nc(-c2cccnc2)n1Cc1ccccc1,0,0.18843558,21079 -154387,O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccn1,0,0.276097,13805 -154393,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.22116621,18113 -154394,O=C1c2ccccc2C(=O)N1CCc1nc(-c2ccccn2)no1,0,0.32282913,10790 -154400,O=C(c1ccccc1)c1ccccc1C(=O)N1CCCC1,0,0.25430652,15435 -154409,O=C(Nn1cnnc1)c1ccccc1CCc1ccccc1,0,0.18198913,21672 -154414,O=C(Cn1nc(C(F)F)cc1C1CC1)NCCC1=CCCCC1,0,0.118726924,26908 -154416,O=C(c1ccco1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,0,0.1991302,20091 -154426,CCOC(=O)c1cc(NC(=O)N2CCOCC2)c(C)nc1C,0,0.13303424,25921 -154434,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc2C1,0,0.22847292,17480 -154437,COc1cc2c(cc1NCc1ccccn1)oc1ccccc12,0,0.5968152,2188 -154440,CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1,0,0.38929972,7600 -154441,Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1,0,0.21706864,18462 -154445,O=C(Nc1ccc2ccccc2c1)c1cnccn1,0,0.44280502,5719 -154449,Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1,0,0.33492437,10107 -154450,Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12,0,0.17911528,21943 -154458,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O,0,0.09600089,28205 -154462,Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21,0,0.1697885,22753 -154468,O=C(c1cccs1)N1CCN(C(=O)C2CCCO2)CC1,0,0.1698768,22747 -154471,Nc1ncnc2nc(SCCc3ccccc3)[nH]c12,0,0.19310978,20659 -154472,O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2ccccn2)CC1,0,0.53018546,3409 -154487,CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,0,0.27688304,13753 -154494,CCOC(=O)c1c(C2COc3ccccc3O2)csc1N,0,0.37988564,7987 -154498,CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CC4CCCO4)C3c3ccco3)ccc2O1,0,0.1080893,27581 -154499,O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1,0,0.24959008,15781 -154501,O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1,0,0.5507902,3002 -154513,O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1,0,0.17340878,22430 -154514,O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc2nsnc12,0,0.16769089,22933 -154532,C=CCCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1,0,0.12017118,26810 -154534,O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2,0,0.27746513,13704 -154535,CC(=O)c1c(N2CCN(C(=O)C3CCCO3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.25095394,15675 -154541,O=C(Nc1nnc(CC(=O)N2CCOCC2)s1)c1cccs1,0,0.093427986,28316 -154550,COC(=O)c1sccc1NC(=O)c1csc(C)c1,0,0.26649445,14520 -154552,Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(CCc2ccccc2)CC1,0,0.30770713,11673 -154554,c1cncc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)c1,0,0.21027191,19095 -154558,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)NCc2ccco2)cc1,0,0.24176979,16359 -154559,CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2,0,0.14841855,24691 -154560,O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.29100767,12706 -154563,Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1,0,0.47148392,4895 -154565,N#Cc1c(SCC(=O)N2CCCCC2)nsc1SCC(=O)N1CCCCC1,0,0.1851458,21397 -154589,O=C(NCCCNC(=O)NC1CCCCC1)NC1CCCCC1,0,0.21105105,19014 -154604,O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCCCC1,0,0.2966403,12340 -154605,O=C1CCC(=O)N1CCC(c1ccc(F)cc1)c1ccco1,0,0.14058413,25331 -154609,CCN1C(=O)CC(N2CCC(C(=O)N3CCOCC3)CC2)C1=O,0,0.07453908,28996 -154617,S=c1oc(-c2ccncc2)nn1CCc1ccncc1,0,0.14738138,24769 -154626,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)n1,0,0.24239893,16315 -154627,O=C(Nc1cccnc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.3824371,7884 -154630,NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)CC1,0,0.056406807,29368 -154633,Cc1cc(C)nc(Nc2nc3ccccc3[nH]2)n1,0,0.5655625,2745 -154638,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C,0,0.18057537,21799 -154639,O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1,0,0.47501945,4798 -154645,CSc1nsc(SCC(=O)N2CCCc3ccccc32)n1,0,0.1672837,22975 -154648,Cc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1,0,0.34673837,9508 -154650,Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1,0,0.5949283,2217 -154659,CC(=O)OC(C(=O)n1nc(C)cc1C)c1ccccc1,0,0.24366415,16217 -154661,c1ccc(-c2csc(Nc3cccnc3)n2)nc1,0,0.5143173,3768 -154665,Cn1c(SCc2nn[nH]n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,0,0.18294911,21592 -154668,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,0,0.29842925,12245 -154674,Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1,0,0.30631614,11755 -154676,Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1,0,0.66035193,1327 -154677,c1ccc(COn2nnc3ccccc32)c(COn2nnc3ccccc32)c1,0,0.5174232,3698 -154680,O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2)c1ccco1,0,0.21608748,18542 -154684,O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1,0,0.3526083,9257 -154687,O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1,0,0.17144701,22607 -154690,CN(C)S(=O)(=O)N1CCN(C(=O)N2CCCCC2)CC1,0,0.09251275,28361 -154695,O=C(NCc1ccco1)Oc1ccccc1,0,0.31523603,11231 -154705,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2,0,0.21108131,19011 -154711,O=S(=O)(Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.22380856,17859 -154712,O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1,0,0.09731144,28141 -154713,O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCc2ccccc21,0,0.27531543,13865 -154715,O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)oc1ccccc12,0,0.3902439,7547 -154718,CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1,0,0.23546144,16886 -154726,Cn1c(=O)c2ncn(CC(=O)NCCC3=CCCCC3)c2n(C)c1=O,0,0.11848394,26925 -154727,O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1,0,0.45358396,5408 -154729,COC(=O)c1sccc1NC(=O)c1csc2c1CCCC2,0,0.2771563,13725 -154731,O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,0,0.5422953,3164 -154735,O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1,0,0.4168067,6531 -154737,N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12,0,0.43781686,5852 -154740,Cc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1,0,0.29975265,12173 -154745,c1ccc(-c2cc(CSc3nc4ccccc4[nH]3)on2)cc1,0,0.25524223,15368 -154749,CCSc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)o1,0,0.51095665,3842 -154757,O=C(NCc1cccs1)c1ccc2c(c1)OCCO2,0,0.29865798,12232 -154764,Nc1nc2n(c1C(=O)c1ccccc1)CCC2,0,0.3548089,9153 -154770,O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2,0,0.2361288,16828 -154773,Cc1occc1C(=O)N1CCC2(CC1)OCCO2,0,0.24865188,15848 -154780,O=c1[nH]c2sc3c(c2c2nncn12)CCCC3,0,0.1616052,23467 -154784,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)s1,0,0.13422902,25830 -154788,O=C(Nc1n[nH]c(C2CCCCC2)n1)C1CCCCC1,0,0.20587368,19452 -154804,O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21,0,0.33706415,9986 -154827,c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0,0.33607742,10051 -154830,Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O,0,0.09959374,28023 -154833,Cc1cc(C)nc(SCc2nc(N)nc(-c3ccccc3O)n2)n1,0,0.4335526,5985 -154835,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)s1,0,0.1452495,24956 -154836,O=C(NCc1ccco1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0,0.36509812,8641 -154846,N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2,0,0.5207467,3624 -154848,Cc1ccc2c(c1)n(S(=O)(=O)c1cccs1)c(=O)n2S(=O)(=O)c1ccsc1,0,0.32826188,10471 -154852,O=C1CN(C(=O)CN2CCCC2)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.20553213,19493 -154863,Cc1c(C(=O)N2CCCC2)nnn1-c1nonc1N,0,0.22213873,18015 -154866,O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCCCC1,0,0.15795484,23801 -154878,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N1CCc2ccccc21,0,0.11190541,27364 -154886,COC(=O)C1=C(CSc2nc3ccccc3o2)NC(=O)NC1c1cc(C)ccc1C,0,0.5263012,3499 -154893,COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC,0,0.23714763,16734 -154896,Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2n1C,0,0.36846912,8485 -154897,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,0,0.13868569,25495 -154902,O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(c2ncccn2)CC1,0,0.18850908,21069 -154905,Cc1cc(C)nc(SC2CCOC2=O)n1,0,0.31310514,11354 -154909,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1,0,0.23915398,16568 -154910,CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1,0,0.24863745,15850 -154918,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,0,0.1190862,26887 -154919,O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1,0,0.508841,3893 -154925,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)sc1-c1ccccc1,0,0.43167984,6028 -154927,Cc1cc(C(=O)N2CCC3(CC2)OCCO3)cs1,0,0.24325693,16257 -154928,CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.25056255,15702 -154931,C=CCOc1ccc2ccccc2c1CNc1ncn[nH]1,0,0.2895687,12805 -154934,O=C(Cc1ccccc1)CC1(O)C(=O)Nc2ccccc21,0,0.25855196,15119 -154936,O=C(NCc1cccnc1)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.27791142,13660 -154943,O=C(O)C1C2C=CC(C2)C1C(=O)NCCCn1ccnc1,0,0.14103721,25291 -154948,O=C(NCc1cccs1)c1nn2cccnc2c1Cl,0,0.32410517,10699 -154951,CCn1c(/C(C#N)=C(\O)CCc2ccccc2)nc2ccccc21,0,0.60858715,2028 -154952,Cc1cc(NC(=O)c2cccc(C(=O)Nc3cc(C)on3)n2)no1,0,0.27185136,14110 -154953,O=C(NCCNC(=O)C1CC2CCC1C2)C1CC2CCC1C2,0,0.23993237,16508 -154961,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccccc1,0,0.18441759,21455 -154962,Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccs3)ccc21,0,0.32969323,10379 -154973,CC(=O)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1,0,0.21569838,18587 -154974,Cc1cc(C(=O)NC2CCCc3ccccc32)no1,0,0.53160965,3375 -154977,Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1,0,0.3948044,7366 -154978,CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N(C)C)n2)nn1,0,0.30598587,11779 -154979,O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2,0,0.13533673,25729 -154981,CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1,0,0.052190874,29422 -154984,Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O,0,0.28765744,12961 -154987,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,0,0.34200174,9734 -154988,FC(F)C(F)(F)C1=CC(c2cccs2)=NCCN1,0,0.22357754,17884 -154990,c1ccc(COc2cccc(CNn3cnnc3)c2)cc1,0,0.2257341,17697 -154995,COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12,0,0.15553866,24036 -155013,O=C(CS(=O)(=O)Cc1ccccc1)Nc1cccnc1,0,0.20813632,19278 -155022,O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1,0,0.22604574,17676 -155025,c1ccc(-c2nnc(CN3CCC4(CC3)OCCO4)o2)cc1,0,0.11708357,27010 -155027,CCOC(=O)C1=C(C)NC(SCc2cc(=O)[nH][nH]2)=C(C#N)C1c1cccs1,0,0.6199718,1848 -155033,O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCCO3,0,0.6371237,1603 -155034,Cc1nc2[nH]onc2c2nccc(=O)c12,0,0.41175812,6715 -155035,Cc1cccc2c1nc(-c1ccccc1)n1nnnc21,0,0.70793706,868 -155038,COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1,0,0.24670641,15993 -155039,C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1,0,0.6178471,1884 -155045,O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,0,0.24280503,16288 -155046,Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21,0,0.5220849,3590 -155049,O=C(Nc1cccnc1)c1ccccc1Oc1ccccc1,0,0.34247974,9703 -155051,COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1,0,0.3563202,9081 -155052,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1,0,0.3339325,10153 -155057,Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3,0,0.5190122,3669 -155061,O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3,0,0.79837555,286 -155062,Cc1cc(C(=O)Nc2ccon2)cs1,0,0.28953603,12809 -155063,O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1,0,0.26266232,14801 -155065,O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2,0,0.15191041,24380 -155067,O=C(c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,0,0.23382331,17018 -155069,O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1,0,0.23192807,17181 -155070,N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2,0,0.62331134,1797 -155073,O=S(=O)(c1ccc(NC2CCCCC2)cc1)N1CCOCC1,0,0.17430867,22352 -155076,O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1,0,0.11706173,27012 -155078,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1,0,0.16494495,23178 -155090,O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1,0,0.17801805,22040 -155092,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O,0,0.18192998,21678 -155098,O=C(N/C(=N\O)c1ccccc1)Nc1ccc(Cl)cc1,0,0.32325932,10769 -155105,CN(C(=O)CCN1C(=O)C(C)(C)Nc2ccccc21)c1ccccc1,0,0.24036415,16470 -155107,O=C(CC1NC2CCCCC2NC1=O)Nc1ccc2c(c1)OCO2,0,0.1230475,26632 -155108,O=C(Nc1cccnc1)c1cnn2cccnc12,0,0.17334047,22435 -155111,O=C(O)c1cccnc1SCCc1ccccc1,0,0.1467956,24831 -155112,O=C(CC12CC3CC(CC(C3)C1)C2)Nn1cnnc1,1,0.15270446,24301 -155113,CC(C)(C)c1cc(C(=O)NCc2cccnc2)ccn1,0,0.23334461,17059 -155115,O=C(O)C1C2CCC(C2)C1C(=O)Nc1nc2ccccc2s1,0,0.21590386,18565 -155119,CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1,0,0.20877053,19220 -155120,Cc1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)no1,0,0.15744063,23855 -155121,c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1,0,0.25229308,15570 -155125,c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,0,0.30109343,12082 -155131,O=C(NC1CCCC1)C1CC1c1ccccc1,0,0.31537387,11224 -155136,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1,1,0.58148086,2456 -155146,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccncc2)no1,0,0.12224866,26680 -155147,O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc2cccnc12,0,0.36585808,8606 -155148,O=CN1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,0,0.18735941,21187 -155149,Cc1cnn(C(=S)NCCc2ccccc2)c1,0,0.20938006,19176 -155174,CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccncc1,0,0.1075637,27605 -155175,COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)c1ccccc1,0,0.1063324,27676 -155177,Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCOCC1,0,0.053054143,29414 -155184,CN1CCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1,0,0.10662496,27657 -155193,O=C(C1CC(c2ccccc2O)=NO1)N1CCCC1,0,0.33450165,10121 -155194,Cc1ccc(-c2noc(CN(C(=O)CCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1,0,0.06401917,29224 -155195,CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,0,0.4059629,6925 -155196,Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cnccn1,0,0.24754018,15930 -155198,Cc1ccc(NC(=O)CSCC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1,0,0.2053917,19506 -155204,O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2,0,0.21592894,18561 -155209,O=S(=O)(Nc1ncn[nH]1)c1ccc2ccccc2c1,0,0.29280084,12575 -155212,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCC1=CCCCC1,0,0.102623016,27876 -155217,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OCc1ccc(Br)cc1,0,0.13354367,25882 -155221,COc1ccc(C2(C(=O)NCC3CCCO3)CCOCC2)cc1,0,0.26692072,14493 -155223,O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.26063168,14971 -155228,Cc1nc2ccc(C(=O)N3CCSCC3)cc2s1,0,0.18016537,21839 -155238,CC1(C)NC(=O)N(CCCCOc2ccc3c(c2)CCC3)C1=O,0,0.2377709,16695 -155240,CSC1CCCCC1(O)CSc1nc2ccccc2o1,0,0.17004666,22731 -155251,O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCOCC1,0,0.063417345,29235 -155252,O=C(CCC1COc2ccccc2O1)NCC1COc2ccccc2O1,0,0.25040954,15710 -155253,O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,0,0.20183422,19840 -155255,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccco1,0,0.45738253,5289 -155260,CS(=O)(=O)c1ccc2nc(NC3(C(F)(F)F)N=C4SCCN4C3=O)sc2c1,0,0.25550574,15352 -155261,C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCCC3,0,0.46234784,5152 -155267,CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,0,0.22020909,18178 -155269,Cc1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)n(C)n1,0,0.62607765,1749 -155275,O=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O,0,0.36607122,8599 -155284,Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,0,0.25400388,15458 -155285,O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.20567837,19476 -155288,Cn1c(=O)c2cn3c(c2n(C)c1=O)C(c1ccccc1)CC(c1ccccc1)=N3,0,0.33214214,10260 -155290,Cc1nc(NCc2ccco2)[nH]c(=O)c1CCC(C)C,0,0.1945729,20523 -155292,COC(=O)C(C(=O)N1CCN(C)CC1)C1CCCCCC1,0,0.22421518,17825 -155301,O=C(NCCCN1CCCC1=O)c1ccc2c(c1)OCO2,0,0.16339985,23297 -155306,Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1,0,0.45065796,5492 -155307,O=C1CC(N2CCC(C(=O)N3CCCCC3)CC2)C(=O)N1,0,0.15663631,23941 -155310,Cc1nc2ccccc2c2nc(NC(=O)Cc3ccccc3)nn12,0,0.2470564,15970 -155312,CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S,0,0.28298542,13322 -155313,CC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2,0,0.09269727,28350 -155315,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)C1CCCCC1,0,0.15222956,24345 -155318,CC1(C)CC(CC(=O)Nc2ccccn2)C(=O)O1,0,0.18787639,21131 -155324,Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2,0,0.38656068,7716 -155327,Cc1cc(NC(=O)c2cc3ccccc3o2)cc(C)c1OCC(=O)N1CCOCC1,0,0.16549212,23125 -155331,Cc1nc2ccccc2c(=O)n1CCCn1ccnc1,0,0.1610799,23522 -155332,O=C(c1cnsn1)N1CCN(c2ccccc2)CC1,0,0.21976542,18218 -155339,O=c1[nH]c(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12,0,0.38659823,7715 -155340,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1,0,0.20141718,19885 -155345,NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1,0,0.15787345,23808 -155347,O=C(CSc1ncn(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1,0,0.20063941,19946 -155355,O=c1cc(-c2cccc3ccccc23)[nH][nH]1,0,0.6405963,1555 -155358,O=C(Nc1nccs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,0,0.48427486,4534 -155362,Nc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1,0,0.27885693,13590 -155365,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)c1cccs1,0,0.21778649,18401 -155370,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,0,0.14347073,25095 -155374,CCOC(=O)CN1C(=O)C(O)(C2CCc3ccccc3C2=O)c2ccccc21,0,0.24153246,16374 -155375,Cc1cccc(NC(=O)c2cc(NC(=O)C3CCCCC3C(=O)O)ccc2N2CCCCC2)c1,0,0.19949833,20055 -155376,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,0,0.21006104,19121 -155384,CSc1nsc(SC)c1NC(=O)OC1CCCCC1,0,0.1814202,21723 -155385,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,0,0.4799638,4657 -155387,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2,0,0.17025524,22709 -155395,O=C(c1ccc(N2CCNCC2)cc1)c1cccnc1,0,0.33768705,9948 -155396,CC1(C)Cc2nc3n[nH]c(N)c3cc2CO1,0,0.3637923,8718 -155399,CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCCN3,0,0.41624415,6551 -155402,Cc1cc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)no1,0,0.21808603,18375 -155406,Nc1nc2ccc(N3CCOCC3)cc2s1,0,0.17670298,22145 -155409,c1cncc(Nc2nc(-c3cccnc3)cs2)c1,0,0.36293742,8777 -155412,O=C(O)c1ccc(CSc2nnnn2C2CCCCC2)cc1,0,0.113145225,27272 -155413,O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1,0,0.06993381,29103 -155414,COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0,0.14245114,25181 -155421,CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1,0,0.5190603,3668 -155427,S=C(NCC1CCCO1)n1nnc2ccccc21,0,0.25920388,15067 -155429,Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1,0,0.28530324,13137 -155431,Cc1c(NC(=O)CSc2nnnn2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.19832164,20167 -155434,CN1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.2832069,13307 -155450,O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1,0,0.54436785,3124 -155454,O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccco1,0,0.15674184,23932 -155467,O=C(Oc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1,0,0.28779262,12949 -155473,COc1ccc(-c2nnnn2CCc2ccccc2)cc1,0,0.37771475,8080 -155475,O=C(NCc1ccccn1)c1ccc(Cn2cc(Br)cn2)o1,0,0.18391456,21512 -155478,O=C(Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1)c1cc(F)c(F)cc1Cl,0,0.15064871,24490 -155483,O=C(Nn1cnnc1)c1ccccc1-c1ccccc1,0,0.19223824,20742 -155486,Cn1c(/C=C/N2CCOCC2)c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,0,0.3434391,9651 -155489,CC12CCC(C(=O)NCCCn3ccnc3)(OC1=O)C2(C)C,0,0.1810421,21757 -155490,Cc1ccc(C2CC(=O)Nc3sc(C(N)=O)c(N)c32)cc1,0,0.39720705,7278 -155491,Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3n(n2)C(C(F)F)CC(C(F)F)N3)c1C,0,0.2223825,17987 -155495,O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21,0,0.13243023,25962 -155506,COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1,0,0.2764545,13778 -155520,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,0,0.058679234,29337 -155522,O=C(NCc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1,0,0.17599227,22216 -155523,O=C(NCc1cccs1)c1ccccc1C(=O)NCc1cccs1,0,0.28196728,13397 -155530,Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,0,0.48099166,4636 -155549,c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1,0,0.24730322,15949 -155550,O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1,0,0.1261642,26392 -155552,CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C,0,0.15540299,24052 -155554,COC(=O)Nc1ncc(CN2CCc3ccccc3C2)s1,0,0.3573465,9027 -155562,O=C(Cc1cccs1)NCc1cccs1,0,0.23110661,17240 -155563,O=C(CCS(=O)(=O)Cc1ccccc1)NC1CCCCC1,0,0.3458838,9552 -155575,CN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1,0,0.13972297,25414 -155581,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1,0,0.13168757,26017 -155583,O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1,0,0.23574811,16859 -155591,COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1,0,0.7383355,646 -155596,CC1(C)C(=O)C2(C(=O)NCc3ccccc3)CCC1C2,0,0.17686705,22134 -155604,O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1,0,0.22712098,17592 -155605,Cn1c(=O)c2c(nc(Oc3ccc(-c4ccccc4)cc3)n2C)n(C)c1=O,0,0.19350317,20622 -155607,CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C3Cc4ccccc4C(=O)O3)n2)cc1,0,0.5199219,3649 -155611,C=CCNc1nc(-c2c(C)nc3sccn23)cs1,0,0.38340792,7846 -155614,Cc1cc(C)nc(SCCC(=O)N2CCOCC2)n1,0,0.10465094,27770 -155621,O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.22530048,17727 -155632,O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1,0,0.15987633,23636 -155640,O=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1,1,0.4076034,6876 -155643,CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1,0,0.3749403,8200 -155652,O=C(Nc1nc(-c2ccccc2)ns1)c1cccs1,0,0.26533583,14603 -155653,CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N1,0,0.1698135,22751 -155661,c1csc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,0,0.31484687,11256 -155669,CC1CC(C)CN(Cc2nc(N)nc(Nc3ccc4ccccc4c3)n2)C1,1,0.4430826,5710 -155672,O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1,0,0.42292097,6307 -155689,O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,0,0.21693565,18476 -155692,Cc1ccccc1Cn1ccc(NC(=O)c2cnn3cccnc23)n1,0,0.26881534,14328 -155702,Cc1nn2c3cc(N4CCOCC4)ccc3nc2c2ccccc12,0,0.69828975,951 -155707,c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1,0,0.33320534,10197 -155708,c1ncn(CCCCOc2ccc3c(c2)CCC3)n1,0,0.13894756,25472 -155714,O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1ccccc1,1,0.19714813,20253 -155717,O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1,0,0.43334404,5993 -155724,Cc1cc(C)c2nc(C(F)(F)F)nc(NCCCN3CCCC3=O)c2c1,0,0.52535576,3518 -155730,CS(=O)(=O)N(CC(=O)NCc1cccnc1)Cc1ccc(Cl)cc1,0,0.21742576,18426 -155731,CSc1nc2c(ccc3ccccc32)o1,0,0.6024286,2104 -155733,COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)NC1c1cc(C)ccc1C,0,0.31677172,11148 -155738,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,0,0.39878285,7212 -155740,Cc1c(NC(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C,0,0.19265093,20704 -155746,O=C(NCc1ccco1)C1OCCc2ccccc21,0,0.34310836,9666 -155751,O=C(CCC1CCCCC1)NCc1ccncc1,0,0.21252124,18882 -155753,O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1,0,0.25672507,15262 -155754,O=C(CCCCCN1C(=O)CCC1=O)Nc1ncn[nH]1,0,0.15959562,23663 -155759,O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2,0,0.17005347,22730 -155762,CSc1nsc(SCC(=O)N2CCc3ccccc32)n1,0,0.15274361,24297 -155764,CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)OCO2,0,0.20581453,19458 -155775,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,0,0.17123789,22630 -155780,c1ccc(Cc2nnc3sc(-c4ccncc4)nn23)cc1,0,0.31507182,11241 -155781,COCc1nnc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)s1,0,0.13432665,25820 -155785,Cc1c(C(=O)N2CCN(C)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.13399479,25847 -155799,Cc1nnc(-n2cnc3ccccc32)c2ccccc12,0,0.4989039,4127 -155801,c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1,0,0.21004567,19123 -155809,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1,0,0.11845977,26927 -155810,CCn1c2ccccc2c2nn(C)c(=N)nc21,0,0.40192035,7084 -155815,Cc1cccnc1NCC(O)COc1ccccc1,0,0.21741138,18430 -155821,O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccccc3)n1)C2=O,0,0.2683217,14364 -155826,CCOC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)o1,0,0.5018475,4056 -155827,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc[nH]n12,0,0.24694939,15979 -155841,CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,0,0.28135657,13430 -155842,O=C(CS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.27741918,13709 -155846,CN1C(=O)CC2(CC(=O)N(Cc3ccccc3)C2)C1=O,0,0.18788347,21130 -155847,CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,0,0.2377709,16696 -155852,N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccco1,0,0.4109595,6746 -155856,Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)cs1,0,0.28351504,13282 -155859,c1ccc(CCc2ccccc2-c2nc(-c3ccccn3)no2)cc1,0,0.3368351,9997 -155861,CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)CC1,0,0.18424426,21477 -155864,c1cc(-c2noc(CCC3CCCC3)n2)ccn1,0,0.12627472,26387 -155865,Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12,0,0.20595604,19445 -155874,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,0,0.18159933,21704 -155875,O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1,0,0.2525055,15553 -155879,COc1cc(OC)nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1,0,0.17015466,22718 -155884,O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1,0,0.16745181,22961 -155886,Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2,0,0.20426616,19606 -155890,Cc1nc(-c2ccccc2)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12,0,0.2810836,13450 -155891,O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.122617364,26658 -155906,Cc1noc(C)c1C(=O)NC(C)C1CCCO1,0,0.2087718,19218 -155907,Cc1cc(C)nc(NC(=O)CSc2nnnn2-c2ccccc2)n1,0,0.29850316,12240 -155908,CC1=C(C(=O)Nc2ccccc2C)C2(CCCC2)C(C(N)=O)C(=O)N1,0,0.18210661,21662 -155912,CCCCC1CC1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,0,0.10367141,27817 -155915,S=c1[nH]nc(-c2ccncc2)n1Cc1ccco1,0,0.15013482,24537 -155917,COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cn1,0,0.67813647,1157 -155918,c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1,0,0.6896226,1038 -155921,O=C(Nc1ccncc1)C1COc2ccccc2O1,0,0.23147726,17207 -155926,O=C(Nc1ccc2nsnc2c1)c1cccs1,0,0.3534769,9228 -155927,O=C(NCC1CCCO1)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,0,0.14025939,25356 -155930,COc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2,0,0.4335372,5986 -155932,Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1,0,0.4393327,5820 -155935,Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21,0,0.41743016,6502 -155936,CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1,0,0.1265411,26364 -155939,CN1C(=O)c2ccc(N3CCCC3)cc2C1=O,0,0.33357936,10176 -155942,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCC1,0,0.23102978,17248 -155943,COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1,0,0.4043179,7007 -155946,O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1,0,0.4325516,6009 -155947,O=C(Cc1cccs1)N1CCN(C(=O)C2CCCO2)CC1,0,0.12259361,26659 -155948,C(=C/c1ccccc1)\CSc1nnc(-c2cnccn2)n1Cc1ccco1,0,0.11449176,27199 -155949,O=C(c1nc2ccccc2s1)N1CCSCC1,0,0.21853492,18343 -155950,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.38176745,7909 -155955,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,0,0.42073384,6383 -155956,O=C(O)C1C2C=CC(C2)C1C(=O)OCc1ccccc1,0,0.14215325,25199 -155963,CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1,0,0.73853314,644 -155966,O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.20312859,19706 -155976,CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)CC1(C)C,0,0.35297346,9241 -155977,O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ncn[nH]1,0,0.08896483,28509 -155978,CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cnccn1,0,0.36732015,8542 -155979,O=C(Cn1cnc2ccccc2c1=O)NCc1ccco1,0,0.2212268,18105 -155987,O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1,0,0.23651169,16802 -155989,O=C(CN1CCCCC1)Nc1ccccc1NC(=O)CN1CCCCC1,0,0.13159317,26024 -155990,O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12,0,0.23785062,16688 -155994,CC1(C)CC(=O)C(C(c2ccco2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0,0.31020024,11524 -155997,c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1,0,0.28952375,12811 -156006,CCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1,0,0.15979886,23644 -156013,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccoc1,0,0.5195859,3661 -156016,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccs1,0,0.47427404,4817 -156019,CN1CCN(C(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)CC1,0,0.21737133,18433 -156021,COC(=O)C(C(=O)Nc1ncccn1)C1CCCCCC1,0,0.1447731,24994 -156023,O=C1c2ccccc2C(=O)N1CCCn1c(=O)oc2ccccc21,0,0.14917327,24626 -156030,O=C(NC1C=CS(=O)(=O)C1)c1sc2ccccc2c1Cl,0,0.20552604,19494 -156033,CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,0,0.06985216,29106 -156041,COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12,0,0.20182754,19842 -156050,O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1,0,0.12259271,26660 -156057,O=C(Oc1cccc(Oc2ccccc2)c1)N1CCOCC1,0,0.19471613,20504 -156058,CCOC(=O)Cc1csc(NS(=O)(=O)Cc2ccccc2)n1,0,0.12233823,26673 -156059,Nc1nc(SCC(=O)NCC2CCCO2)n[nH]1,0,0.18162328,21700 -156069,CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1,0,0.17604883,22209 -156071,Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1,0,0.2871621,12999 -156078,O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1)c1ccccc1,0,0.20559281,19485 -156083,Cc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1,0,0.18782999,21138 -156085,O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc21,0,0.19672273,20295 -156091,O=C(CS(=O)(=O)Cc1ccccc1)Nc1ncccn1,0,0.21874061,18321 -156092,O=c1[nH]nc(CSCc2ccccc2Cl)[nH]1,0,0.16250616,23384 -156094,Cn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccccc1,0,0.22391374,17846 -156101,CSc1nsc(SC)c1NC(=O)OCCc1ccccn1,0,0.15769613,23828 -156103,O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(Br)o1,0,0.19084138,20865 -156104,O=C(CSCc1ccccc1)NC1CCSC1=O,0,0.10841616,27558 -156105,O=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19186987,20775 -156118,Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1,0,0.6268815,1740 -156119,COC(=O)CSc1n[nH]c(-c2ccncc2)n1,0,0.13410103,25840 -156120,Cc1cnn(C(=O)c2oc3ccccc3c2C)c1,0,0.2934748,12534 -156124,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,0,0.17006025,22728 -156125,O=C(CN1CCCC1=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O,0,0.14044447,25345 -156135,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1,0,0.18832496,21083 -156138,CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1,0,0.44497338,5657 -156140,c1ccc(Nc2ccccc2Nc2ccccn2)nc1,0,0.47857493,4699 -156146,O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2,0,0.24116413,16401 -156147,CCSc1nc2ccccc2n1Cc1nc(N)nc(N(C)C)n1,0,0.40162,7093 -156158,Cn1nc(C(=O)NCC2CCCO2)c2ccccc2c1=O,0,0.22799465,17517 -156159,Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1,0,0.42492938,6233 -156165,O=C(CSc1ncn(-c2ccccc2)n1)N1CCc2ccccc21,0,0.19573742,20397 -156168,CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N,0,0.6193926,1859 -156176,Nc1nc2ccccc2n1CCN1CCCC1,0,0.28895202,12866 -156177,O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1,0,0.24086878,16430 -156187,COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N)n1)CC2,0,0.20942205,19173 -156190,Cn1c(=O)n(C)c2cc(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)ccc21,0,0.44646925,5606 -156191,CCOC(=O)/C(C(N)=NCc1ccco1)=C(/O)c1ccccc1,0,0.30256012,11990 -156193,c1ccc2c3nnc4n(c-3nc2c1)CCCS4,0,0.15885308,23726 -156196,Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C,0,0.686746,1071 -156198,O=C1CCC(=O)N1OCCOc1ccc2c(c1)CCC2,0,0.20031415,19973 -156202,O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.14612028,24885 -156209,c1ccc(CNn2nnnc2-c2ccccc2)cc1,0,0.3467257,9510 -156213,O=S(=O)(c1cccc2cccnc12)N1CCOCC1,0,0.1677615,22921 -156215,CCC1(C)Cc2c(c(=O)n(-c3ccccc3)c3ncnc(N)c23)CO1,0,0.40910792,6813 -156218,O=C(NCC12CC3CC(C1)CC(CNC(=O)N1CCCC1)(C3)C2)N1CCCC1,0,0.23021825,17324 -156220,c1ccc(Cn2nnnc2-c2ccco2)cc1,0,0.3357277,10064 -156224,Cc1c(C(=O)NCc2cccnc2)oc2c1C(=O)CC(C)(C)C2,0,0.21423292,18713 -156230,O=C(Nc1sccc1C(=O)NCc1ccco1)c1cccnc1,0,0.09626191,28196 -156233,COC(=O)C(C(=O)NCC1CCCO1)C1CCCCCC1,0,0.13942342,25441 -156235,O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1,0,0.23870735,16607 -156236,O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)CCC1=O,0,0.1791368,21940 -156237,Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,0,0.1768393,22136 -156242,O=C(c1cccs1)N1CCCC(c2ccccc2)C1,0,0.26024723,14996 -156244,S=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1,0,0.17897074,21957 -156247,Cc1c(C(=O)Nc2ccncc2)oc2c1C(=O)CC(C)(C)C2,0,0.23326078,17064 -156248,O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSC1CCCCC1,0,0.13539836,25722 -156251,Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21,0,0.256614,15276 -156252,c1cc2c(cc1Oc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2,0,0.39858046,7220 -156259,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1,0,0.07674002,28929 -156267,CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1,0,0.25253093,15548 -156269,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1,0,0.4642076,5090 -156276,Cc1ccc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2n1,0,0.37335342,8264 -156280,O=C(CSc1nnc(-c2ccco2)o1)NC1CC2CCC1C2,0,0.1774595,22081 -156285,O=C(c1cccs1)N1CCC(c2ccccc2)C1,0,0.25571585,15337 -156288,O=C(CCN1CCCCC1)NCC1OCCc2ccccc21,0,0.21968494,18228 -156293,O=S(=O)(NCc1ccco1)N1CCCCCC1,0,0.17145337,22605 -156299,CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1,0,0.18516527,21395 -156300,c1ccc(-n2c(SCC3CCCCO3)nnc2-c2cnccn2)cc1,0,0.18759775,21159 -156304,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2,0,0.15745528,23854 -156307,Cc1nc2cc(NC(=O)N3CCC(c4ccccc4)C3)ccc2n1C,0,0.31168443,11445 -156310,Cn1c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2n(C)c1=O,0,0.13750865,25581 -156312,Cc1c(C)[n+](=O)c(-c2cccs2)c(C)n1[O-],0,0.42787507,6139 -156316,Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O,0,0.12819465,26249 -156318,Cn1nnnc1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,0,0.14532425,24948 -156322,N#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1,0,0.3452985,9567 -156329,O=C(CSc1ncn[nH]1)NC1CC2CCC1C2,0,0.13350593,25885 -156334,COc1ccc(NC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,0,0.27376387,13972 -156336,Cc1cc(NC(=O)CCC2COc3ccccc3O2)no1,0,0.0888156,28514 -156337,Cc1sc2nc3n(c(=O)c2c1C)CCCS3,0,0.34305006,9669 -156338,Clc1ccc(OCCn2ccnc2)c2ccccc12,0,0.36437005,8679 -156340,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC,0,0.08021749,28823 -156345,Cc1ccc(C)n1NC(=O)c1ccco1,0,0.26818046,14377 -156347,CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CO1,0,0.53215414,3359 -156348,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,0,0.32356718,10738 -156349,Cc1cc(=O)cc(C)n1-c1ccccc1N1CCOCC1,0,0.3871448,7698 -156352,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cn1,0,0.35952184,8925 -156355,Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O,0,0.19120906,20844 -156363,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1,0,0.15830515,23776 -156368,Cc1nc2cc(NC(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n1C,0,0.38783136,7671 -156370,CCCn1nnnc1NCc1ccccc1OCc1cccs1,0,0.24115579,16403 -156374,COC(=O)c1nnn(-c2nonc2N)c1CSc1nc2ccccc2s1,0,0.43830737,5840 -156375,CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.21678473,18483 -156379,CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2,0,0.36878124,8466 -156383,O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCc2ccccc2C1,0,0.69171536,1013 -156386,COc1ccc(C2(C(=O)NCCN3CCOCC3)CCOCC2)cc1,0,0.21933341,18265 -156387,N#CC1=C(SCC(=O)NC2CCCCC2)NC(=O)CC1c1ccco1,0,0.34369197,9637 -156394,CCOC(=O)C1(O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)n21,0,0.26235902,14828 -156403,CC12CCC(=O)N1c1ccccc1C(=O)N2c1ccccc1,0,0.39995354,7164 -156406,O=C1CN(C(=O)CC2c3ccccc3-c3ccccc32)CC(=O)N1,0,0.24832673,15871 -156409,CCOC(=O)c1ccc(COc2nc3ccccc3nc2-c2ccccc2NC(C)=O)o1,0,0.6235133,1794 -156418,O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1,0,0.07813976,28890 -156420,O=C(c1ccc(C23CC4CC(CC(C4)C2)C3)o1)N1CCOCC1,0,0.21348757,18782 -156424,CCOC(=O)c1sc(NCC2CCCO2)nc1C,0,0.26552272,14588 -156425,c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1,0,0.40763506,6874 -156430,CC(=O)N1CCN(CC(O)COc2ccc(OCc3ccccc3)cc2)CC1,0,0.11808445,26949 -156440,Cc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)no1,0,0.17780133,22053 -156442,COc1ccccc1OCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1,0,0.08975755,28474 -156445,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2,0,0.26416367,14680 -156449,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1,0,0.380178,7975 -156453,CC1(C)CC(C(=O)Nc2nccs2)CCO1,0,0.2702964,14216 -156462,O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nc2c(s1)CCCC2,0,0.52499795,3527 -156465,CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccncc3)cc2C1=O,0,0.23405443,17009 -156466,COc1cccc(Oc2nc3ncn(Cc4ccccc4)c3c(=O)n2C)c1,0,0.4110217,6745 -156476,N#C/C(=C(/O)CN1CCOCC1)c1nc2ccccc2s1,0,0.19194104,20768 -156477,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncn[nH]1,0,0.10362937,27821 -156481,O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N1CCOCC1,0,0.093012996,28335 -156487,CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21,0,0.3814843,7921 -156488,O=C(NCCC1=CCCCC1)c1cnsn1,0,0.2085349,19244 -156492,CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1,0,0.12697689,26339 -156498,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2,0,0.2856804,13109 -156500,O=C(Nc1ccon1)C(Sc1ccccc1)c1ccccc1,0,0.21174113,18952 -156506,CC(NC(=O)C1CC=CCC1C(=O)O)C1CC2CCC1C2,0,0.19091189,20860 -156509,Cc1nnc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc12,0,0.217245,18446 -156511,c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.3054223,11814 -156515,O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NC1CC1,0,0.09789334,28112 -156519,O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1)C1CC1,0,0.25100002,15673 -156520,O=C(NCc1ccoc1)c1ccc(NC(=O)c2ccccc2Cl)cc1,0,0.24236222,16318 -156521,O=S(=O)(Nc1cccc2ccccc12)N1CCCC1,0,0.1975112,20230 -156530,O=C(NCCCN1CCCC1=O)c1csc2ccccc12,0,0.20361015,19659 -156542,CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc(Cl)cc1,0,0.17164573,22588 -156543,CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2,0,0.18946776,20989 -156548,Cc1nn(C(=O)c2cccs2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.21202427,18930 -156552,CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2,0,0.21509296,18637 -156558,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2,0,0.1487749,24655 -156559,Cc1ccc(S(=O)(=O)NCCCNC(=O)N2CCOCC2)cc1,0,0.14851372,24681 -156560,OC1CCCCC1Sc1nc2ccccc2s1,0,0.28084776,13466 -156568,O=C(Nc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.304364,11881 -156570,CCN1CCN(C(=O)Cc2coc3cc(C)cc(C)c23)CC1,0,0.29636148,12364 -156576,Cc1cc(=O)oc2ccc(OCC(=O)N(Cc3ccc(F)cc3)Cc3ccco3)cc12,0,0.4032347,7037 -156578,O=C(NCCCn1ccnc1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F,0,0.119325265,26872 -156580,Cc1oc2c(c1C(=O)NCc1ccccc1)CCCC2,0,0.36898765,8458 -156582,CCOC(=O)C1=C(Cn2ccc(C(F)(F)F)n2)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.32353866,10743 -156587,CC1CN(C(=O)c2ccncc2)CC(C)O1,0,0.15629262,23967 -156591,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C,0,0.5035497,4017 -156598,COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1,0,0.1138897,27236 -156604,Nc1nc(CSc2ncn(-c3ccccc3)n2)cs1,0,0.23202059,17171 -156609,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.11297066,27287 -156611,O=C(NCCN=C1NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.17670672,22144 -156612,Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O,0,0.30452144,11863 -156622,Cc1cc(N2C(=O)CCC2=O)n(-c2ccccc2)n1,0,0.04702466,29467 -156626,Cn1c(=O)n(C)c(=O)n(CC(=O)N2CCCCC2)c1=O,0,0.10150724,27930 -156627,c1ccc(COc2ccc(CNn3cnnc3)cc2)cc1,0,0.21352755,18777 -156632,O=C(c1ccco1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,0,0.24703655,15972 -156636,O=C(Nc1ccccc1)N(Cc1cccs1)C1CCCC1,0,0.18831314,21084 -156655,N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1,0,0.23803236,16667 -156664,COc1ccc2c(c1OC)C(=O)N(c1ccc3c(c1)CCC3)C2=O,0,0.51591545,3731 -156673,Cc1ccc(CCNc2ccccc2)c[n+]1[O-],0,0.48110774,4634 -156683,Cc1nc(C)n(CC(O)COc2ccc3c(c2)CCC3)n1,0,0.2046627,19583 -156686,Cn1nnc2cc(C(=O)NC3CCCCC3)ccc21,0,0.24246937,16312 -156695,Nc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O,0,0.07573551,28961 -156700,Cc1ccc(C(=O)Nc2ccncc2)o1,0,0.25287917,15522 -156702,O=C(NCc1ccccn1)C(F)(F)C(F)(F)C(=O)NCc1ccccn1,0,0.2150182,18642 -156704,C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C,0,0.26509267,14617 -156707,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1,0,0.25233775,15565 -156716,O=c1[nH]cnc2scc(C3COc4ccccc4O3)c12,0,0.6423624,1534 -156722,Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1,0,0.20511135,19536 -156729,O=C(NCc1ccco1)c1cc2c(s1)CCCCC2,0,0.38728416,7690 -156731,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,0,0.32388732,10712 -156733,CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,0,0.27572918,13827 -156740,Cc1cc(C(=O)NCc2cccnc2)cs1,0,0.25981516,15024 -156741,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1,0,0.10034206,27985 -156742,Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1,0,0.25968,15032 -156743,O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCCC1,0,0.12682413,26349 -156750,CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1,0,0.17969954,21885 -156753,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,0,0.5766227,2536 -156754,O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccncc1,0,0.08469928,28666 -156757,N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2,0,0.192918,20683 -156759,Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)no1,0,0.14109892,25285 -156768,Cc1cccnc1NC1=NCC(C)S1,0,0.13375843,25857 -156770,O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1,0,0.22804232,17510 -156778,Cn1c(=O)n(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc21,0,0.2223452,17990 -156783,Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1,0,0.19012964,20941 -156784,COc1ccc(CC(=O)NC(C)c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1,0,0.23698437,16752 -156789,O=C(Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1,0,0.17261238,22494 -156793,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,0,0.21314353,18819 -156799,Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1,0,0.36563483,8617 -156805,CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1,0,0.18781608,21140 -156812,O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2,0,0.15152133,24411 -156813,O=C(NCc1ccccc1)c1cccnc1N1CCOCC1,0,0.19305848,20666 -156817,Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C,0,0.41957742,6415 -156818,O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2,0,0.20031415,19974 -156825,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCCC3)cc2)c1C,0,0.25437716,15432 -156827,Cc1cc(Br)c2c(c1)=C(c1sc(N3CCCCCC3)nc1O)C(=O)N=2,0,0.6896721,1037 -156829,Cc1c(C(=O)Nn2cnnc2)oc2ccccc12,0,0.26816446,14378 -156832,O=C(NCc1ccccc1)NC(=O)c1ccncc1,0,0.15916435,23698 -156834,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1,0,0.46143883,5183 -156836,N#Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O,0,0.41981533,6408 -156842,O=C1CCC(c2ccccc2)N1C(=O)c1cccnc1,0,0.2120443,18927 -156856,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,0,0.23665154,16783 -156868,O=S(=O)(NCCSc1nnnn1-c1ccccc1)c1cccs1,0,0.2801314,13505 -156869,CCOC(=O)c1ccc(NC(=O)NCc2ccn(CC)n2)cc1,0,0.22149454,18081 -156871,CC1(C)CC(N(Cc2cccs2)C(=O)c2ccco2)CCO1,0,0.17295827,22460 -156875,CC(CCc1ccccc1)NCc1ccncc1,0,0.19565445,20406 -156876,O=C1CC(N(Cc2ccco2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,0,0.13839516,25519 -156889,c1ccc(Cc2ccc(OCCn3cncn3)cc2)cc1,0,0.17124057,22629 -156890,O=C(Nc1nnc(C2CCCO2)s1)c1cccs1,0,0.27303463,14026 -156903,CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1,0,0.3013971,12064 -156910,O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,0,0.18428439,21469 -156920,CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2,0,0.15094867,24457 -156921,O=C(O)C1CCCCC1C(=O)NCCc1ccncc1,0,0.11124771,27398 -156923,Cc1cc(C)nc(NC2=NCC(=O)N2CCc2c[nH]c3ccccc23)n1,0,0.53330016,3334 -156925,Cc1ncc(CSc2nnnn2-c2ccccc2)c(N)n1,0,0.2849262,13163 -156930,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cc1,0,0.18098749,21761 -156934,CCOC(=O)c1c(C)nc2c3ccccc3ccn12,0,0.44991735,5510 -156936,CC(Sc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1,0,0.38086626,7945 -156940,O=C(c1csc2c1CCCC2)N1CCN(c2ncccn2)CC1,0,0.24396324,16193 -156943,CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3,0,0.41436663,6610 -156944,COC(=O)c1sccc1NC(=O)C1CC2CCC1C2,0,0.20439807,19598 -156957,O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1,0,0.29444575,12480 -156960,O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N([O-])C2CCCCC21,0,0.5375096,3268 -156962,O=C1CC(NC23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc2c(c1)OCO2,0,0.15727851,23873 -156963,S=C(c1ccc2c(c1)OCO2)N1CCCC1,0,0.20920923,19189 -156967,COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1,0,0.3959791,7324 -156968,COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1,0,0.17036322,22697 -156975,O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCOCC1,0,0.13896279,25470 -156984,O=C(CCSCCC(=O)NCC1CCCO1)NCC1CCCO1,0,0.13233559,25969 -156986,N#CC1=C(N)N=C(SCc2ccccc2)C(C(N)=O)C12CCCCC2,0,0.13271436,25944 -156991,Cc1occc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.16517103,23161 -156992,Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1,0,0.16122754,23507 -156993,N#Cc1ccccc1CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1,0,0.33984718,9849 -156996,Cc1c(C(=O)N2CCOCC2)oc2c1C(=O)CC(C)(C)C2,0,0.0728874,29030 -156997,O=C(N1CCOCC1)C1(c2ccccc2)CCCCC1,0,0.14711142,24798 -156998,O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ncn[nH]1,0,0.28663018,13048 -157000,O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.129828,26141 -157010,Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21,0,0.230521,17297 -157013,Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1,0,0.2461848,16034 -157018,O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2,0,0.27842662,13622 -157019,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1,0,0.22390673,17847 -157020,O=C(c1cccnc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,0,0.23448607,16975 -157025,Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CC3CCC2C3)n1,0,0.22964431,17376 -157026,CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1,0,0.21184714,18943 -157033,Cc1sc2ncn(CCn3cnc4sc(C)c(C)c4c3=O)c(=O)c2c1C,0,0.26550463,14591 -157039,Cc1nc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc2o1,0,0.30746818,11688 -157049,CCOC(=O)N1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1,0,0.1696636,22756 -157057,COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12,0,0.18744062,21177 -157059,Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C,0,0.30053002,12113 -157063,O=C(CSc1nc(-c2ccccc2)cs1)NCc1ccco1,0,0.26911417,14304 -157075,CCOc1ccccc1OCc1nn2c(COc3ccccc3)nnc2s1,0,0.31227866,11409 -157077,O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCCCCC1,0,0.115152,27141 -157082,Cc1ccc(NC2CC(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1,0,0.44732076,5584 -157084,C=CCNc1nc(N2CCCC2)nc2ccccc12,0,0.34834906,9437 -157089,O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,0,0.25777578,15186 -157096,COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1,0,0.24852407,15855 -157104,O=C(C1CCCO1)N1CCC2(CC1)OCCO2,0,0.23894036,16587 -157107,Cc1nc(C)n(C(=O)N(c2ccccc2)c2ccccc2)n1,0,0.20366186,19655 -157108,O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)oc1ccccc12,0,0.49436903,4254 -157112,Cc1cc(NC(=O)C2CCCCC2C(=O)O)no1,0,0.08054697,28802 -157116,Cc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.22618005,17663 -157120,CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1,0,0.109715395,27492 -157122,CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C,0,0.26420677,14677 -157123,Cn1nnc2cc(C(=O)NCc3ccco3)ccc21,0,0.28976727,12787 -157127,CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1,0,0.37978813,7989 -157128,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCC2)C1=O)C1CC1,0,0.16582681,23094 -157134,O=C(O)Cn1nnn(-c2ccccc2)c1=S,0,0.1669884,23007 -157135,O=S(=O)(NCc1ccco1)N1CCOCC1,0,0.15762174,23836 -157136,CC(=O)Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)COC(C)(C)C3,0,0.1964202,20324 -157142,Cc1nc(N)sc1-c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.13028187,26108 -157145,CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1,0,0.15915823,23700 -157152,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1,0,0.5913085,2278 -157173,Cc1cc(NC(=O)c2cnn3cccnc23)nn1CC(=O)Nc1cccnc1,0,0.1140924,27226 -157174,O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1,0,0.29846042,12243 -157179,N#CC1=C(SCC(=O)Nc2cccc3cccnc23)NC(=O)C(C#N)C12CCCCC2,0,0.37882724,8033 -157180,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1,0,0.11284517,27294 -157185,O=C(Nc1ncccn1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,0,0.2915966,12655 -157194,O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3s1)N2,0,0.58350384,2413 -157197,CN(C)CCNC(=O)Cn1nc(C(F)F)cc1C1CC1,0,0.16743794,22962 -157199,O=C(Oc1cccnc1)c1cc2ccccc2oc1=O,0,0.3650109,8646 -157200,O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,0,0.32948494,10394 -157204,c1coc(CNc2nc3ccccc3n2CCN2CCOCC2)c1,0,0.26354206,14726 -157206,O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,0,0.113835536,27238 -157207,Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3,0,0.6914243,1016 -157214,Cc1ccc(C)n1NC(=O)c1cccs1,0,0.28021693,13499 -157220,O=C(CCC1COc2ccccc2O1)Nc1cccnc1,0,0.18619035,21298 -157221,Cc1nc(CN2CCN(C(=O)NC3(c4ccccc4)CC3)CC2)cs1,0,0.11178714,27371 -157227,CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,0,0.39952198,7182 -157228,COc1ccc(NC(=O)C23CCC(C2)C(C)(C)C3=O)cc1,0,0.17056675,22680 -157229,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1,0,0.3850558,7773 -157236,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1,0,0.19128743,20836 -157239,Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3ccco3)nc2s1,0,0.29733998,12302 -157241,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2,0,0.15118581,24439 -157245,O=C1c2ccccc2C(=O)N1CCn1c(=O)oc2ccccc21,0,0.16929692,22790 -157249,O=C1CCCN1CCC1CCN(C(=O)Nc2ccccc2)CC1,0,0.14602932,24894 -157251,O=C(c1csc2ccccc12)n1cccn1,0,0.29169986,12645 -157258,c1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1,0,0.3437296,9635 -157259,O=C(COc1ccc2ccccc2c1Br)Nn1cnnc1,0,0.23772031,16702 -157265,FC(F)(F)c1cc(-c2cccs2)nc(N2CCOCC2)n1,0,0.3098043,11553 -157266,COc1cc(NC(=O)c2ccc3c(c2)OCO3)c2ncccc2c1,0,0.68590033,1084 -157270,Nc1ccc2c(c1)COc1ccccc1O2,0,0.42629978,6184 -157272,c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1,0,0.41841307,6456 -157275,O=c1[nH]c(N2CCOCC2)nc2ncn(Cc3ccccc3)c12,0,0.30388123,11914 -157277,O=c1c2ccccc2c2ccccc2c(=O)n1Cc1ccco1,0,0.49487808,4236 -157279,O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)N1CCCC1,0,0.08889762,28511 -157282,CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccnc1,0,0.17483051,22319 -157289,O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1,0,0.23543759,16887 -157290,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,0,0.27396744,13957 -157306,O=C(c1ccco1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.16352141,23289 -157322,Cc1nc2nc(-c3cccnc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.40469053,6991 -157324,O=C(NCCCn1ccnc1)c1ccncc1,0,0.26173693,14886 -157332,O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1,0,0.28814626,12924 -157335,O=C(NCC1CCCO1)c1nn2cccnc2c1Cl,0,0.23093417,17258 -157341,CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1,0,0.19864942,20137 -157356,Cn1c(Cc2cccs2)n[nH]c1=S,0,0.15795992,23799 -157358,Cc1nc2cc(NC(=O)NCc3ccco3)ccc2o1,0,0.3223768,10811 -157359,O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.44145298,5758 -157364,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,0,0.711367,840 -157372,O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21,1,0.40482703,6983 -157381,CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1,0,0.40648082,6912 -157382,COC(=O)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1,0,0.14368302,25080 -157389,COc1ccc2nc(NC(=O)Cn3cnc4c(=O)n(C)c(=O)n(C)c43)sc2c1,0,0.2252019,17740 -157391,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)COC3=O)cc1C,0,0.28563172,13115 -157392,Cc1c(C2(O)C(=O)Nc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C,0,0.43536627,5930 -157395,O=C(CSc1nnc2sc3ccccc3n12)N1CCN(c2ccccc2)CC1,0,0.21827172,18362 -157397,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1,0,0.12857066,26233 -157401,CC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2-c2ccccc2)C1c1ccccc1,0,0.3748124,8202 -157404,CCOC(=O)c1cc(NC(=O)N2CCCCC2)c(C)nc1C,0,0.22433756,17810 -157410,Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O,0,0.10600652,27695 -157416,C=CCn1c(N)c(C(=O)N2CCN(C)CC2)sc1=S,0,0.13314225,25912 -157430,O=C(NC(Cc1ccccc1)C(=O)NCc1ccccn1)c1ccco1,0,0.118605845,26916 -157432,O=C(Oc1ccccc1)c1cccc2cccnc12,0,0.58466154,2386 -157434,O=C(Nc1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCCO2)CC1,0,0.09042208,28453 -157437,Cc1ncsc1CCSc1n[nH]c(=O)n1-c1ccccc1,0,0.37443164,8221 -157439,Cc1nnc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.21314478,18817 -157444,COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1,0,0.37751085,8086 -157446,c1ccc(SCCOCCn2cncn2)cc1,0,0.07155666,29061 -157450,CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2,0,0.20557053,19487 -157453,O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2,0,0.38959816,7573 -157455,Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C,0,0.19828616,20173 -157458,O=C(Nn1cnnc1)c1cc2cc(Br)ccc2oc1=O,0,0.30563173,11801 -157461,CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1,0,0.22942154,17395 -157463,O=C(NC1=NC2CCCCC2N1)c1ccccc1,0,0.0991049,28051 -157467,Cc1cc(-c2ccccc2)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C,0,0.41644764,6546 -157470,O=C(c1csc2c1CCCC2)n1cccn1,0,0.23658335,16789 -157474,C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1,0,0.14270352,25160 -157480,O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1,0,0.19969659,20037 -157481,FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1,0,0.2999794,12158 -157484,Nc1nc(-c2ccco2)nn1C(=O)c1cccnc1,0,0.34050652,9825 -157490,CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1,0,0.39157054,7492 -157492,O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1,0,0.5609195,2823 -157501,Cc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccco2)cc1,0,0.27539307,13859 -157503,c1ccc(-c2ccccc2-c2nc(-c3ccncc3)no2)cc1,0,0.20588364,19449 -157505,Cc1csc2nc(=O)c3ccccc3n12,0,0.302178,12020 -157509,O=C(NCc1ccccn1)C1COc2ccccc2O1,0,0.18221182,21650 -157511,Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12,0,0.22800314,17515 -157518,c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1,0,0.13723345,25595 -157525,O=c1nc(N2CCOCC2)ccn1Cc1ccc(Br)cc1,0,0.18037143,21822 -157528,CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1OCc1ccccc1,0,0.32954338,10390 -157533,O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1,0,0.2519999,15601 -157540,CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)ccc21,0,0.28929856,12831 -157548,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,0,0.28992417,12777 -157554,O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCCC1,0,0.13006939,26124 -157564,c1ccc(-c2csc3ncn4nnnc4c23)cc1,0,0.5680981,2700 -157567,CCc1ccc(NC2=NC(C(=O)c3ccccc3)CC(=O)N2)cc1,0,0.35472867,9162 -157569,O=C1OCCC1Sc1nnc(-c2ccco2)o1,0,0.23509382,16918 -157571,CC12CCC(C(=O)NCc3cccnc3)(OC1=O)C2(C)C,0,0.14886409,24650 -157587,COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,0,0.15278885,24294 -157588,O=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.24132812,16389 -157597,O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,0,0.27098757,14169 -157600,O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1,0,0.2559828,15319 -157603,O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2,0,0.23969895,16522 -157606,CS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,0,0.22333564,17902 -157613,O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1,0,0.17116605,22636 -157620,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12,0,0.4870064,4472 -157622,Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)no1,0,0.115280986,27132 -157623,O=C(Nc1ccon1)c1csc2ccccc12,0,0.3320181,10266 -157625,O=C(Nc1ccon1)c1csc2c1CCCC2,0,0.28994307,12775 -157629,O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1,0,0.20620696,19425 -157633,COC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(C)=O)C(F)(F)F,0,0.1247784,26494 -157636,c1ccc2nc3c(nc2c1)CCc1nonc1-3,0,0.46203452,5161 -157637,CCOC(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1,0,0.15980223,23643 -157643,O=C(c1ccccc1-c1ccccc1)N1CCCC1,0,0.2752102,13875 -157648,C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(C)o3)c2c1=O,0,0.5589118,2848 -157650,Cc1cc(N2C(=O)CC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)no1,0,0.23246388,17142 -157659,Cn1c(Cc2cccs2)nnc1SCc1nc2ccccc2[nH]1,0,0.24199094,16339 -157667,O=C(Cn1c(=S)nc2ccccn21)N1CCc2ccccc2C1,0,0.25871015,15104 -157668,O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.3726222,8292 -157672,CC1=Nc2ccccc2NC(=O)C1Sc1nnc(C)s1,0,0.39965808,7177 -157687,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.32495064,10657 -157688,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1,0,0.12118475,26746 -157694,CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCC1,0,0.10607862,27688 -157702,O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,0,0.29496345,12442 -157707,Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1,0,0.4609648,5196 -157727,c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1,0,0.25351268,15492 -157728,O=C(NCCCn1ccnc1)c1csc2ccccc12,0,0.24069525,16445 -157737,Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1,0,0.41303155,6667 -157738,c1ccc2c(Cn3nnc4ccccc43)cccc2c1,0,0.35983372,8897 -157740,O=C(N1CCCCC1)N1CCCN(C(=O)N2CCCCC2)CC1,0,0.2155945,18593 -157751,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1,0,0.11911036,26886 -157753,CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C,0,0.34278113,9686 -157764,O=C(NC1CCCCC1)N1CCc2ccccc21,0,0.2527702,15530 -157782,COc1cc(C(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)cc(OC)c1OC,0,0.16208759,23423 -157784,O=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12,0,0.46568665,5046 -157787,CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,0,0.53549653,3303 -157790,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1,0,0.34479135,9594 -157792,OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1,0,0.36343977,8746 -157801,O=C(CCC1COc2ccccc2O1)N1CCCC1,0,0.13315035,25911 -157804,O=C(CC1COc2ccccc2O1)NC1CCCCC1,0,0.18220676,21651 -157816,CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O,0,0.2130599,18829 -157818,O=C1CC(N2CCC(O)(c3ccc(Cl)cc3)CC2)C(=O)N1,0,0.2735014,13992 -157830,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,0,0.7296627,695 -157839,CCOC(=O)c1cc(C)n(-n2cnnc2)c1C,0,0.07566818,28964 -157840,Cc1cc(C(=O)N2CCCCCC2)cs1,0,0.24217962,16329 -157842,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1,0,0.079278626,28852 -157846,O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.16359808,23280 -157852,O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1,0,0.30393207,11912 -157855,CC1(C)OC(=O)CC1C(=O)NCc1ccccc1,0,0.21402515,18735 -157856,CC1(C)C2CCC1(CS(=O)(=O)N1CCCc3ccccc31)C(=O)C2,0,0.13522716,25744 -157858,Fc1ccc(-c2nnc(Cc3nnc(-c4ccc(F)cc4)o3)o2)cc1,0,0.31938365,10997 -157859,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)o1,0,0.35299042,9239 -157860,O=C(c1cnn2cccnc12)N1CCN(c2ccccc2)CC1,0,0.20771036,19300 -157866,Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cccc3)cc2)n1,0,0.2954488,12410 -157869,Cc1ccc(S(=O)(=O)CC(=O)N2CCCC2)cc1,0,0.1628354,23355 -157870,COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12,0,0.31319207,11350 -157877,C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1,0,0.41376743,6634 -157878,Cc1cc(N2C(=O)CC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)no1,0,0.269127,14303 -157879,CCCn1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)cn1,0,0.11268494,27310 -157883,O=S(=O)(NC1CC2CCC1C2)c1ccc2c(c1)OCCO2,0,0.1414946,25245 -157884,FC(F)(F)c1cccc(OCCOCCn2cncn2)c1,0,0.0854637,28631 -157886,O=C(NCCn1cccc1)c1cccc2ccccc12,0,0.20587194,19453 -157887,O=C(NC1CCCCC1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3,0,0.38076583,7949 -157890,O=C(CCSc1ccccc1)Nc1ncccn1,0,0.2558732,15325 -157899,CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,0,0.6341915,1643 -157908,Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCOCC3)c2)cc1,0,0.21366675,18761 -157914,O=C(NC1CCCc2ccccc21)C1CCCO1,0,0.35265735,9254 -157919,Cn1nnc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.30232444,12010 -157920,c1ccc(CCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1,0,0.51961786,3660 -157926,Cc1occc1C(=O)NCc1ccccn1,0,0.2288983,17440 -157927,Cc1c(NC(=O)C2(c3ccccc3)CCOCC2)c(=O)n(-c2ccccc2)n1C,0,0.26296958,14772 -157934,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2ccccc2s1,0,0.387877,7668 -157942,O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1,0,0.1819317,21677 -157949,O=C(O)C1CC=CCC1C(=O)NC12CC3CC(CC(C3)C1)C2,0,0.22095235,18125 -157951,c1ccc2c(c1)ncn2CCn1cnc2ccccc21,0,0.4100177,6771 -157954,CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccco1,0,0.08959934,28480 -157956,O=C(CCC1CCCC1)NCCCN1CCOCC1,0,0.27617815,13799 -157958,COC(=O)C1=C(C)NC(=O)C1(Nc1nccs1)C(F)(F)F,0,0.18130682,21729 -157963,O=C1CC(=O)N(Cc2ccco2)C(=O)N1,0,0.1886287,21057 -157968,CC12CCC(C(=O)N3CCN(Cc4ccccc4)CC3)(OC1=O)C2(C)C,0,0.17643523,22173 -157979,Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O,0,0.079404555,28847 -157983,Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccccc12,0,0.24842462,15862 -157985,COc1ccc(NC(=O)C2CC(=O)OC2(C)C)cc1,0,0.2699846,14242 -157992,Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1,0,0.14949323,24592 -157997,Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1,0,0.4723412,4865 -157998,Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1,0,0.47522393,4790 -158010,O=C(CCC1CCCCC1)Nc1ncn[nH]1,0,0.33795512,9939 -158013,COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)c2ccccc12,0,0.27371347,13977 -158020,O=C(Cc1coc2ccc3ccccc3c12)N1CCCC1,0,0.41552675,6570 -158027,Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12,0,0.34587052,9553 -158028,O=C(CCCCC(=O)NCc1cccs1)NCc1cccs1,0,0.18231563,21643 -158029,Cc1noc(C)c1C(=O)N1CCC2(CC1)OCCO2,0,0.16722013,22982 -158038,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2,0,0.16417162,23233 -158044,O=c1c2c(nc3nc(Cc4ccccc4)[nH]n13)CCC2,0,0.3416523,9755 -158047,O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1,0,0.21535164,18612 -158054,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1,0,0.14399926,25051 -158062,O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.19136184,20834 -158065,O=C(NCCCN1CCOCC1)c1ccccc1-c1ccccc1,0,0.21608426,18543 -158069,Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1-c1ccccc1,0,0.16397068,23252 -158072,CCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1,0,0.106555216,27661 -158073,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1,0,0.114758454,27176 -158078,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2,0,0.15665127,23940 -158079,CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1,0,0.18240225,21633 -158084,CC(=O)Cc1nsc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1,0,0.37969017,7992 -158100,NC(=O)C1CCN(C(=O)CN2CCc3ccccc32)CC1,0,0.146425,24854 -158105,CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.6389941,1579 -158107,Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1,0,0.18636402,21276 -158108,O=C(NCC1CCCO1)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,0,0.16429232,23225 -158111,Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21,0,0.29540703,12415 -158118,O=c1nc(N2CCOCC2)nc2n1CCO2,0,0.17486656,22317 -158119,O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2,0,0.21174353,18950 -158121,N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,0,0.47399083,4824 -158122,Cc1cc(Cl)ccc1OCCCC(=O)NC1CCN(C)CC1,0,0.2247561,17778 -158124,O=C(NCc1ccccc1)c1cnsn1,0,0.26557118,14584 -158128,O=C(c1ccco1)N1CCn2c1nc1ccccc12,0,0.10911143,27518 -158138,CCn1c(NC2CCCCC2)nc2ccccc21,0,0.2571922,15230 -158141,O=S(=O)(N1CCOCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1,0,0.20775047,19298 -158145,CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1,0,0.117714494,26964 -158147,Nc1nonc1C(=O)NC(c1ccccc1)c1ccccc1,0,0.32508528,10646 -158148,O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1,0,0.17154084,22597 -158149,Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1,0,0.09530494,28234 -158150,Cn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O,0,0.12419851,26548 -158155,O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCc2ccccc2C1,0,0.74776846,571 -158170,O=S(=O)(Nc1ncccn1)c1ccc(Nc2ncnc3ccccc23)cc1,0,0.50876004,3894 -158172,O=S(=O)(N1CCOCC1)n1nnc2ccccc21,0,0.20522651,19521 -158177,O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,0,0.24116413,16402 -158184,CN1CCN(/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1,0,0.20790225,19290 -158185,Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.2855094,13123 -158186,CCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1,0,0.1292702,26177 -158187,CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.15731552,23870 -158192,COc1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,0,0.25990343,15017 -158193,COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)CC(=O)N2,0,0.7228053,746 -158194,O=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1,0,0.08474689,28664 -158195,O=C(c1ccccc1-c1ccccc1)N1CCN(c2ccccn2)CC1,1,0.39789364,7251 -158196,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccs1,0,0.30312598,11952 -158198,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21,0,0.09335707,28318 -158210,Cc1cc(Cl)ccc1OCC(=O)Nn1c(C)ccc1C,0,0.32967532,10381 -158213,c1ccc2nc(-c3nc4ccccc4o3)ccc2c1,0,0.50567544,3968 -158227,O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCCC1,0,0.16725653,22977 -158231,O=c1cc(-c2ccccc2)nc2nc(-c3ccco3)[nH]n12,0,0.63532686,1627 -158233,CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1,0,0.30869427,11608 -158234,Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.583872,2403 -158237,Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12,0,0.4984861,4138 -158253,O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccco2)c1,0,0.26971257,14263 -158260,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccccc2)cc1,0,0.29142374,12667 -158263,Cc1cc(=O)[nH]c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,0,0.06977528,29108 -158264,c1ccc(Cn2ccnc2-c2ccco2)cc1,0,0.351641,9302 -158265,O=C(c1cccs1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.2834347,13289 -158269,O=C1Nc2ccc(S(=O)(=O)NCCC3=CCCCC3)c3cccc1c23,0,0.3697004,8420 -158270,Cc1noc(C)c1C(=O)NCCC1=CCCCC1,0,0.16162185,23464 -158271,O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21,0,0.28371748,13262 -158272,O=C(CCN1CCCCC1c1cccnc1)NCc1ccccc1,0,0.1549643,24092 -158273,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCC2,0,0.2727235,14057 -158274,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,0,0.11477437,27173 -158278,Cc1noc(C)c1C(=O)Nc1ccccc1-c1ccccc1,0,0.4401864,5797 -158286,O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2,0,0.400563,7137 -158287,C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1,1,0.19292206,20682 -158295,COC(=O)C1=C(C)NC(=O)C1(NC(=O)CN1CCCC1=O)C(F)(F)F,0,0.16456766,23199 -158297,O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.16817442,22888 -158299,O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,0,0.32427463,10693 -158300,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,0,0.27289265,14041 -158305,CC12CN(C(=O)c3ccco3)CC(c3ccccc3)(CN(C(=O)c3ccco3)C1)C2=O,0,0.14844628,24689 -158333,Cc1cc(=O)oc2cc3c(cc12)OCCO3,0,0.50583637,3965 -158334,CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12,0,0.12963857,26151 -158336,O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1,0,0.31623805,11179 -158337,Cc1nccn1CCc1nc(N)nc(N)n1,0,0.253798,15466 -158338,O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1,1,0.37923434,8016 -158341,CC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1,0,0.17994244,21861 -158364,O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.14028734,25352 -158365,CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1,0,0.33654407,10025 -158373,CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1,0,0.3880996,7656 -158374,O=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2,0,0.3076832,11674 -158378,Cc1cc(C(F)F)n2ncc(C(=O)NC3CCCCCC3)c2n1,0,0.3248191,10665 -158384,Cn1c(=O)c2cn(Cc3ccc(Cl)cc3)cc2n(C)c1=O,0,0.21824284,18364 -158385,Cc1ccc(SCc2[nH]nc3c2C2(CCSCC2)C(C#N)=C(N)O3)cc1,0,0.45182824,5463 -158389,CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1,0,0.63342804,1656 -158390,N#CCCC12CCCCC1=Nc1ccccc12,0,0.1867601,21249 -158396,O=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1,0,0.4560544,5331 -158410,O=C(CSC1=NCCS1)Nc1ccnc2ccccc12,0,0.22002518,18197 -158416,c1ccc(-c2n[nH]nc2-c2ccccc2)cc1,0,0.29826683,12258 -158420,O=C1CC(C(=O)N2CCOCC2)C2(CCCC2)O1,0,0.16875985,22834 -158428,Cc1occc1C(=O)Nc1cccnc1,0,0.26431724,14666 -158430,O=C(c1csc2ccccc12)N1CCCCCC1,0,0.21287425,18843 -158432,CC1Cc2ccccc2N1C(=O)Cc1cccs1,0,0.27128506,14146 -158438,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1,0,0.09633854,28191 -158440,Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1,0,0.21768174,18412 -158443,Cc1csc(NC(=O)C2C3C=CC(O3)C2C(=O)O)n1,0,0.13561095,25705 -158444,O=C1CC(c2cccs2)CC2=C1C(c1ccccc1)n1ncnc1N2,0,0.27081338,14181 -158448,NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1,0,0.146425,24855 -158454,CCOC(=O)C1CCN(C(=O)Cc2cccs2)CC1,0,0.15568186,24024 -158456,CCOC(=O)Cc1cnc(NC(=O)NC(C(=O)OCC)(c2ccccc2)C(F)(F)F)s1,0,0.15381482,24213 -158469,O=C(c1cccc(S(=O)(=O)NCCOc2ccccc2)c1)N1CCN(c2ncccn2)CC1,0,0.20846114,19250 -158479,c1ccc(-c2ccc(OCCOCCn3cncn3)cc2)cc1,0,0.13543451,25718 -158480,O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCOCC1,0,0.09590826,28211 -158487,CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1,0,0.12908275,26194 -158488,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1,0,0.3554234,9119 -158490,C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,0,0.51090926,3843 -158494,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1COc2ccccc2O1,0,0.12688003,26346 -158501,Nc1nc2c3ccccc3nc(Cc3ccccc3)n2n1,0,0.5799245,2482 -158508,Cc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C,0,0.12788615,26270 -158514,O=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2,0,0.18526548,21387 -158516,O=C(c1nn2cccnc2c1Cl)N1CCN(c2ccccc2)CC1,0,0.37095565,8361 -158518,COc1ccc(CCC(=O)N2CCN(C3CCCCC3)CC2)cc1,0,0.17911956,21942 -158523,Cc1ccc(CNc2nc3ccccc3s2)s1,0,0.4532128,5417 -158535,O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1,0,0.26564613,14578 -158538,Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl,0,0.40797654,6860 -158539,O=C1c2ccccc2C(=O)N1CCCc1nc(-c2ccccn2)no1,0,0.36615756,8593 -158541,O=C(CN1CCCCC1)NCCNC(=O)CN1CCCCC1,0,0.1449347,24983 -158547,O=C1C2C3C=CC(O3)C2C(=O)N1CC(O)c1ccccc1,0,0.130391,26100 -158556,N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1,0,0.17580438,22233 -158558,O=C(CSc1nnc(CCCO)n1-c1ccccc1)Nc1nccs1,0,0.13531673,25732 -158563,O=C(Nc1cccc2ccccc12)OC1C=CS(=O)(=O)C1,0,0.25137237,15650 -158569,CN1C2CCC1CC(OC(=O)CCN1CCCC1)C2,0,0.16947037,22773 -158575,c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1,0,0.31867555,11049 -158580,O=C(CSc1nc2nc[nH]c2c(=O)[nH]1)NC1CCCCC1,0,0.098510645,28080 -158589,O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2,0,0.2511004,15663 -158590,C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc(N)nc1C,0,0.112710826,27305 -158594,O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1,0,0.45341566,5413 -158597,O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,0,0.12538338,26450 -158599,O=C1CC(C(=O)Nc2ncccn2)C(c2ccccc2)O1,0,0.24392119,16198 -158602,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,0,0.23097232,17256 -158606,Cc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)s1,0,0.76671207,453 -158608,COc1ccc(CCNC(=O)CSCc2n[nH]c(=O)[nH]2)cc1OC,0,0.038747266,29515 -158610,O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1,0,0.27802482,13650 -158612,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2,0,0.23599435,16840 -158615,COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccccc1,0,0.39756563,7265 -158626,O=S(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,0,0.27268663,14058 -158630,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(N2CCCC2=O)cc1,0,0.30156133,12057 -158631,Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)o1,0,0.36712417,8550 -158633,N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2,0,0.5945389,2225 -158635,CS(=O)(=O)N(CC(=O)NCC1CCCO1)Cc1ccc(Cl)cc1,0,0.22763869,17541 -158655,CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1,0,0.4754634,4778 -158660,COC(=O)c1c(C(=O)OC)c(C)n(Cc2cccnc2)c1C,0,0.23902328,16578 -158663,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1,0,0.44014955,5798 -158666,O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C(=O)C2CCCO2)CC1,0,0.4250699,6228 -158667,O=C(COc1ccccc1)N(Cc1ccco1)c1ccc(O)cc1,0,0.27710268,13734 -158669,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCCO2,0,0.3637755,8720 -158673,Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C,0,0.35076183,9338 -158684,COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1,0,0.38467118,7790 -158686,CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12,0,0.15245932,24329 -158687,O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,0,0.1360354,25675 -158688,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccsc1,0,0.4253814,6218 -158690,O=C(c1ccc2c3c(cccc13)CC2)N1CCN(c2ncccn2)CC1,0,0.5551682,2928 -158695,C=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1,0,0.1821749,21653 -158700,O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,0,0.13801837,25540 -158703,O=C(Nc1ccc2c(c1)OCO2)c1ccc(COc2ccc3c(c2)CCC3)o1,0,0.37749884,8087 -158707,O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCCC1,0,0.22282241,17940 -158708,CSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1,0,0.15213972,24355 -158711,O=C(COc1ccc(F)cc1)N(CC1=CCS(=O)(=O)C1)c1ccccc1,0,0.106879406,27645 -158713,O=C(c1ccco1)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.16710553,22996 -158715,CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1,0,0.18306668,21580 -158716,O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1,0,0.16763896,22939 -158725,CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1,0,0.26960218,14277 -158727,NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3,0,0.55201185,2979 -158728,O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1,0,0.13813841,25530 -158736,Cn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.13653603,25645 -158739,Cc1nn(C(=O)c2ccco2)c(C)c1CN1C(=O)c2ccccc2C1=O,0,0.20171799,19856 -158743,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCO2,0,0.17263344,22491 -158747,COc1ccccc1C(=O)NCCCn1cc(Br)c(C)n1,0,0.26316872,14758 -158748,O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCC1,0,0.14119774,25276 -158751,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCOCC1,0,0.07174591,29056 -158755,CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1,0,0.4559121,5336 -158759,O=C(Nc1ccccc1OC(=O)N1CCOCC1)N1CCOCC1,0,0.14980778,24568 -158760,Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(=O)n(-c2ccccc2)n1C,0,0.1848072,21424 -158761,O=C(CC1CCCCC1)N1CCN(c2ccccn2)CC1,0,0.18464167,21441 -158763,Cc1n[nH]c(=O)nc1N1CCc2ccccc2C1,0,0.36500704,8647 -158764,c1cncc(Nc2nc(-c3cccs3)cs2)c1,0,0.3171914,11126 -158769,C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc(N)nc1C,0,0.10691319,27643 -158770,O=S(=O)(N1CCCCC1)n1nnc2ccccc21,0,0.2242804,17820 -158772,Cn1ncc(C#N)c1/N=C/N1CCOCC1,0,0.18018636,21836 -158776,Cc1nc2nc(COc3ccccc3)nn2c(C)c1Cl,0,0.5216223,3601 -158777,COc1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1,0,0.20635691,19413 -158778,O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1,0,0.1449861,24979 -158782,COc1cc2c(C)nc3onc(-c4ccccc4)c3c2cc1OC,0,0.58224916,2439 -158783,COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1,0,0.47076812,4912 -158785,CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,0,0.20425999,19607 -158787,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(C=O)CC2)cc1,0,0.2226034,17966 -158788,O=C(Nc1nccs1)c1cccc(NC(=O)C2CC2)c1,0,0.19464251,20511 -158793,O=C(CC1CCCCC1)NC1CCCC1,0,0.3756835,8167 -158796,c1ccc(-c2ccccc2-c2nc(-c3cccnc3)no2)cc1,0,0.35455203,9177 -158797,COc1ccc(Cl)c(Cn2c(NCc3ccccn3)nc3c2c(=O)n(C)c(=O)n3C)c1,0,0.1367756,25630 -158798,Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1,0,0.37541264,8180 -158801,CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1,0,0.39631867,7307 -158808,O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1CCCO1,0,0.28769052,12957 -158809,Cc1cc(C)nc(SC2CCCCC2O)n1,0,0.28338197,13294 -158812,CCOC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)o1,0,0.10667719,27654 -158813,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C,0,0.17882581,21971 -158816,O=C(C1CCC(C(=O)N2CCc3ccccc32)CC1)N1CCc2ccccc21,0,0.2955372,12403 -158834,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccco1,0,0.31556463,11212 -158835,COC(=O)c1sccc1NC(=O)c1ccncc1,0,0.20624965,19421 -158841,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)no1,0,0.20585218,19455 -158846,O=C(c1ccncc1)c1ccc(N2CCN(C3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1,0,0.35047054,9351 -158848,CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1ncccn1,0,0.23619172,16824 -158852,Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nn1CC(=O)NCc1ccco1,0,0.2850983,13154 -158858,O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,0,0.12979256,26144 -158864,O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCO2,0,0.2361288,16829 -158871,COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1,0,0.47388542,4829 -158874,Cc1nn2c(-c3cccc(NC(=O)CN4CCOCC4)c3)nnc2c2ccccc12,0,0.3344199,10127 -158878,O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.2147765,18659 -158880,COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1,0,0.79571825,302 -158882,Cn1c(=O)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc2n(C)c1=O,0,0.18259497,21620 -158887,CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1,0,0.28918582,12845 -158891,COc1ccc2c(c1OC)C(=O)NC(C)=C(C(=O)OC(C)(C)C)C2O,0,0.48284662,4575 -158899,O=C(NC1C2CC3CC(C2)CC1C3)C1CC1,0,0.31943616,10989 -158901,CN1C(C)(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C,0,0.41444144,6606 -158905,CCOc1ccc(N2C(=O)CC(NCCc3ccncc3)C2=O)cc1,0,0.2732821,14014 -158909,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1,0,0.13787587,25554 -158918,Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)n1,0,0.45797876,5277 -158922,CN(C)C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1,0,0.17776957,22058 -158929,Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C,0,0.4481067,5562 -158931,O=C(Nc1cccc(N2CCOCC2)c1)c1cccs1,0,0.2340664,17007 -158932,Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccs1,0,0.18713203,21208 -158942,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0,0.30922157,11578 -158943,Cc1occc1C(=O)Nc1ccc2c(c1)CCC2,0,0.35547027,9115 -158947,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1,0,0.30804607,11647 -158954,O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCOCC1,0,0.4820148,4598 -158955,O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1,0,0.16730607,22974 -158956,O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCOCC1,0,0.15660983,23944 -158961,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1N1CCN(CCO)CC1,0,0.22633322,17654 -158965,CCCN1C(=O)C(NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,0,0.14517817,24960 -158966,O=C(CN1CCCC1=O)N1CCOCC1,0,0.083260074,28713 -158988,O=C(CCC1CCCC1)N1CCN(C(=O)C2CC2)CC1,0,0.20204252,19819 -158992,C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccco1,0,0.20310026,19715 -158994,C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3,0,0.26258582,14810 -158996,S=c1nc(C2CC2)[nH]c2ccccc12,0,0.31591135,11196 -158998,Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1,0,0.5172857,3703 -159004,COC(=O)c1ccccc1NC(=O)c1cc2n(n1)C(C(F)F)CC(C(F)F)N2,0,0.083994925,28692 -159006,N#Cc1nc(-c2cccs2)oc1NCC1CCCO1,0,0.23651554,16797 -159007,O=C(CSc1nnnn1Cc1ccccc1)NCC(=O)c1ccccc1,0,0.15083852,24466 -159010,O=C(c1cc2ccccc2oc1=O)N1CCN(CCc2ccccc2)CC1,0,0.24332704,16249 -159015,COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1,0,0.21724033,18447 -159018,COC(=O)C1=C(C)Nc2nnnn2C1c1ccco1,0,0.21210833,18919 -159021,COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C,0,0.29903865,12211 -159024,Cc1cc(CN2C(=O)c3ccccc3C2=O)on1,0,0.2605702,14975 -159028,O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,0,0.17108741,22645 -159041,O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)c1ccco1,0,0.12224636,26681 -159047,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2,0,0.13260493,25954 -159048,COc1ccc(OCCC(=O)N2CCCCC2)cc1,0,0.1710064,22650 -159049,CN1CCN(CC(=O)N(Cc2c(C#N)c3ccccc3n2C)c2ccccc2)CC1,0,0.40287808,7053 -159052,O=C1CCC(=O)N1CCCCCc1nc(-c2ccccc2)no1,0,0.12804894,26257 -159059,CC1Cc2ccccc2N1C(=O)c1cnsn1,0,0.21940461,18257 -159064,Nc1nc(SCc2ccc3c(c2)OCO3)n[nH]1,0,0.24916144,15810 -159065,O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1,0,0.24398607,16192 -159072,c1ccc(-c2noc(-c3cccnc3)n2)nc1,0,0.28649327,13058 -159074,Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3,0,0.53895557,3243 -159077,O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1,0,0.15168028,24402 -159078,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCC1,0,0.27913198,13572 -159088,O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1,0,0.33563077,10069 -159090,O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2,0,0.32859066,10447 -159092,Oc1cnc2ccccc2c1CN1CCOCC1,0,0.21816799,18367 -159097,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCCC3)ccc21,0,0.16774613,22924 -159105,O=C(CC1COc2ccccc2O1)NCc1ccccc1,0,0.17169826,22577 -159109,O=C(c1ccco1)N(Cc1ccco1)c1ccc(O)cc1,0,0.36887935,8462 -159110,O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2,0,0.21518314,18628 -159117,Cc1scc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1-c1ccccc1,0,0.26503947,14621 -159126,O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1,0,0.57225746,2633 -159130,O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21,0,0.21804607,18379 -159132,CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C,0,0.42256466,6320 -159133,COc1ccc(N2C(=O)CC(NC34CC5CC(CC(C5)C3)C4)C2=O)c(OC)c1,0,0.3174903,11112 -159138,CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1ccc2ccccc2c1,0,0.3822257,7891 -159155,CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12,0,0.47651866,4752 -159158,CC12CCC(C(=O)NCc3ccccn3)(OC1=O)C2(C)C,0,0.16299444,23337 -159164,COc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)nc(OC)n1,0,0.35385445,9215 -159177,O=c1nc(N2CCCCC2)nc2n1CCO2,0,0.2072752,19333 -159193,O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)C1CCCCC1,0,0.05287479,29416 -159194,O=C(CSc1nnnn1-c1cccc2ccccc12)N1CCOCC1,0,0.1145629,27193 -159195,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2,0,0.12910587,26191 -159199,O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1,0,0.50351924,4018 -159202,O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCCCC1,0,0.31695405,11137 -159203,O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1,0,0.53776306,3259 -159207,CC(=O)N1c2ccccc2C(C)CC12CCCCC2,0,0.25043753,15707 -159213,CC1=CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1,0,0.5487833,3030 -159214,CCCn1nnnc1NC(=O)CSc1ccc(Cl)cc1,0,0.14846283,24687 -159215,CCCc1cc(=O)[nH]c(Nc2ccc(N3CCCCC3)cc2)n1,0,0.3026858,11981 -159217,O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.22521378,17738 -159219,CCOc1cc2c3c(c1)C1(OCCO1)C(=O)N3C(C)(C)CC2C,0,0.36196822,8829 -159231,S=c1[nH]nc(COc2ccc3c(c2)OCO3)n1-c1ccccc1,0,0.21646886,18507 -159235,CC1(C)NC(=O)N(CC(O)CN2CCCC2)C1=O,0,0.10982093,27484 -159239,Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1,0,0.35599223,9093 -159241,O=C1CCCN1c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1,0,0.26703647,14480 -159247,Cc1ccc(C(=O)NC2CCCc3ccccc32)o1,0,0.28081474,13468 -159249,Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1,0,0.44743195,5582 -159255,Cc1onc(-c2ccccc2)c1C(=O)Oc1cccnc1,0,0.3895586,7576 -159256,O=C(CC1NC(=O)NC1=O)Nc1cccc2ccccc12,0,0.22855411,17471 -159258,CS(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2,0,0.2190556,18294 -159264,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1,0,0.4446151,5668 -159269,O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12,0,0.5438551,3137 -159271,CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1,0,0.23502842,16925 -159272,O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)C1(Nc1ncccn1)C(F)(F)F,0,0.14334634,25107 -159286,COc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O,0,0.08290745,28727 -159287,CC(=O)n1cc(C2OC(=O)C(C)=C(O)C2(C)C)c2ccccc21,0,0.36513925,8639 -159291,CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1,0,0.14177285,25226 -159294,O=c1[nH]c(-c2cccnc2)nc2ccccc12,0,0.42662448,6170 -159297,Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1,0,0.20357537,19661 -159299,O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1nccs1,0,0.2522898,15572 -159300,O=C(OC1CCc2ccccc2C1=O)c1ccccc1O,0,0.6436906,1517 -159302,O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1,0,0.19157234,20816 -159315,O=C(Cn1cc(C(=S)N2CCOCC2)c2ccccc21)N1CCOCC1,0,0.11724749,26999 -159320,N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccncc1,0,0.35385695,9214 -159321,O=S(=O)(NCc1ccco1)c1cccc2cccnc12,0,0.34660214,9519 -159326,O=[N+]1C=C(c2ccc(-c3ccccc3)cc2)N([O-])C2CCCCC21,0,0.58396244,2399 -159327,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21,0,0.27053943,14202 -159339,Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1,0,0.39456877,7380 -159343,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1,0,0.55733085,2887 -159347,C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O,0,0.20469958,19579 -159358,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)no1,0,0.19336939,20633 -159361,Cc1oc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C,0,0.2972898,12303 -159363,O=C(Nc1ccc(OC(=O)N2CCCC2)cc1)N1CCOCC1,0,0.11044019,27445 -159375,CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(CCCC2=O)N1,0,0.57378983,2592 -159381,O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccn1,0,0.18204133,21666 -159384,Cc1noc(C)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1,0,0.31011793,11526 -159397,O=S(=O)(/N=C(\c1ccccc1)N1CCOCC1)c1cccs1,0,0.11702526,27014 -159403,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(C2CCCC2)C1,0,0.09225265,28371 -159410,CCOC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1,0,0.20752276,19314 -159412,Fc1cc2nccnc2cc1N1CCSCC1,0,0.25765824,15193 -159413,O=C(C1CCCO1)N(Cc1ccccc1)c1ccccc1,0,0.2475517,15929 -159414,Nc1nc(SCC(=O)N2CCc3ccccc3C2)[nH]c(=O)c1-c1ccccc1,0,0.20663667,19396 -159417,CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2,0,0.2771056,13733 -159420,COCc1cc(C)nc(N2CCc3ccccc32)c1C#N,0,0.4761686,4761 -159428,[O-][n+]1onc2c1CCC1N(O)C(c3ccccc3)CC21O,0,0.07138006,29068 -159432,Cc1cc2c(C)nc(-c3ccccc3)nc2o1,0,0.45543924,5351 -159433,Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N,0,0.40577278,6933 -159435,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2,0,0.12359398,26595 -159436,O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1cccs1,0,0.2187863,18319 -159437,c1ccc(CCc2nc(-c3cccnc3)no2)cc1,0,0.18515795,21396 -159445,CNc1nc(NC)nc(-n2c(C(F)(F)F)nc3ccccc32)n1,0,0.4607132,5201 -159450,COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC,0,0.615457,1917 -159451,O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.19074772,20876 -159454,O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12,0,0.1693444,22784 -159462,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.19505589,20466 -159463,CC(C)(C)c1csc(NC2=NS(=O)(=O)c3ccccc32)n1,0,0.3702884,8393 -159471,c1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1,0,0.4561357,5329 -159473,CC(C)CCN1C(=O)c2ccc(C(=O)NCC3CCCO3)cc2C1=O,0,0.27889425,13585 -159479,O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccco1,0,0.28455353,13198 -159481,O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccn2)no1,0,0.30379027,11919 -159482,Cc1ccc(S(=O)(=O)N(C)CCCC(=O)n2nc(C)cc2C)cc1,0,0.19378416,20588 -159486,Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1,0,0.2144909,18686 -159487,CC(C)(C)OC(=O)N1CC2Cc3[nH]c(=O)ccc3C(C2)C1,0,0.15334244,24259 -159488,CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1,0,0.63154334,1682 -159490,COc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1,0,0.11976051,26837 -159491,O=C(c1c[nH]c2ccccc12)C(O)C(c1ccccc1)N1CCOCC1,0,0.3692569,8445 -159507,O=C(Nc1ccc(Cl)cn1)c1cnn2cccnc12,0,0.31121638,11467 -159513,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1cccnc1,0,0.19908077,20094 -159524,O=c1nc(NCc2ccco2)sc2ncccc12,0,0.4268591,6161 -159528,Cc1noc(C)c1C(=O)N1CCc2ccccc21,0,0.26452953,14649 -159536,O=c1n(-c2ccccc2)c(=O)n(Cc2ccccn2)n1Cc1ccccn1,0,0.27285662,14043 -159539,c1csc(-c2ncc3ccccn23)c1,0,0.36614022,8594 -159549,CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.54709435,3066 -159555,c1coc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1,0,0.6024906,2102 -159556,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccncc1,0,0.22493652,17767 -159558,CC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1,0,0.19802415,20192 -159561,O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,0,0.36735097,8539 -159563,Cc1cc(NC(=O)CCc2ccc(C)o2)no1,0,0.1735265,22422 -159565,CC1(C)NC(=O)N(CCCOc2ccc3c(c2)CCC3)C1=O,0,0.2377709,16697 -159566,O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1,0,0.07289617,29029 -159569,Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21,0,0.16288416,23346 -159571,O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)N1CCCC1,0,0.16402149,23247 -159575,O=C1CN(C(=O)CN2CCCCC2)C(c2ccccc2)c2cc(Br)ccc2N1,0,0.21604995,18546 -159577,CC1(C)CN=C(Nc2nc3ccccc3s2)S1,0,0.32463068,10673 -159578,CCOc1ccc(NC2=NC(C(=O)NCc3ccccc3)CC(=O)N2)cc1,0,0.3056983,11798 -159584,Cn1nnc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21,0,0.21003437,19124 -159588,c1ccc2c(c1)OCC(c1nnc3sc(-c4cnccn4)nn13)O2,0,0.31643566,11162 -159594,COc1cc2c(cc1NC(=O)C1CCCO1)oc1ccccc12,0,0.38920352,7608 -159599,Cc1noc(C)c1C(=O)NCCCc1ccccc1,0,0.22583228,17693 -159615,Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1,0,0.48046634,4648 -159621,COc1ccc(CCNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC,0,0.17401092,22374 -159626,O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1,0,0.1637299,23270 -159627,CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(C)c1C(C)=O,0,0.096771374,28166 -159630,O=C(O)C1CC=CCC1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,0,0.12641196,26375 -159634,Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1,0,0.30427316,11891 -159635,COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc2c(c1)OCO2,0,0.26902917,14314 -159640,Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1,0,0.4562968,5326 -159643,O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2,0,0.25647676,15289 -159645,Cc1csc(SCC(=O)N2CCCC2)n1,0,0.15413526,24177 -159656,CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1,0,0.2926224,12583 -159663,CC(=O)C1=C(C)NC(=O)NC1c1ccc(OC2CCCC2)cc1,0,0.1658512,23090 -159671,O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2,0,0.54104316,3192 -159675,O=C(c1ccccc1CCc1ccccc1)N1CCOCC1,0,0.14512369,24963 -159680,N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1,0,0.3894957,7582 -159682,c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1,0,0.40194747,7081 -159700,CCOc1ccc(OCc2ccc(C(=O)NCc3ccncc3)o2)cc1,0,0.17696258,22123 -159706,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2,0,0.21443917,18693 -159707,c1ccc(COc2ccc(Oc3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)cc1,0,0.18685009,21240 -159709,CC(Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1,0,0.4112873,6734 -159718,O=C1CC(c2cccs2)Sc2nc3ccccc3n21,0,0.49778724,4156 -159722,O=C1Nc2ccccc2C12OC1CCCCC1O2,0,0.25017223,15728 -159727,O=C(NC1=NCCS1)c1cccc(NC(=O)c2ccco2)c1,0,0.23802677,16668 -159736,Nc1ncnc2nc(SCCN3CCCCC3)[nH]c12,0,0.12665509,26358 -159741,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N1CCOCC1,0,0.032712393,29538 -159745,O=C(CCn1cnc2ccccc2c1=O)Nc1nc2c(s1)CCCC2,0,0.30975887,11557 -159746,c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1,0,0.37763274,8083 -159747,Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)OCCO2,0,0.2458565,16062 -159753,Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1,0,0.11074411,27428 -159755,Cc1cccc(NC(=O)CC2CCC2)c1,0,0.2385591,16628 -159756,COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl,0,0.18815188,21102 -159758,Cc1cc(C(=O)NCCCn2ccnc2)cs1,0,0.275097,13879 -159768,Cc1ccc2c(c1)CCCN2C(=O)C1CCCO1,0,0.21434835,18703 -159769,Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C,0,0.471016,4905 -159771,O=C(NCCN1C(=O)CSC1=O)C1CC(=O)N(c2ccccc2)C1,0,0.11311351,27277 -159772,Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12,0,0.16926716,22796 -159773,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(=O)[nH]1,0,0.09717485,28147 -159774,Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CN1CCOCC1,0,0.27279896,14047 -159775,O=C(c1ccncc1)N1CCN(C(=O)c2ccco2)CC1,0,0.15045986,24509 -159782,O=c1c2c(nc3nc(COc4ccccc4)[nH]n13)CCC2,0,0.44518724,5649 -159783,O=C(c1cnsn1)N1CCN(c2ccccn2)CC1,0,0.19514708,20457 -159784,O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2,0,0.26323354,14750 -159794,Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2,0,0.25816792,15154 -159797,O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)C2CCCO2)CC1,0,0.21069214,19053 -159799,COC(=O)c1sccc1NC(=O)c1cc(C)on1,0,0.37679446,8109 -159800,Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,0,0.29998863,12157 -159801,O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1,0,0.21376613,18756 -159832,CCOC(=O)N1CCN(C(=O)c2cnsn2)CC1,0,0.12801324,26260 -159833,CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(c3ccccc3)CO2)c2ccccc21,0,0.08570186,28619 -159834,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1,0,0.13849711,25512 -159842,CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)N1CCOCC1,0,0.03794222,29521 -159844,O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1,0,0.2599118,15015 -159851,Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3c(c2)OCO3)cc1C,0,0.14577083,24909 -159853,COc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1,0,0.18356653,21539 -159855,CC1CCc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2C1,0,0.23850872,16632 -159856,O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)N1CCOCC1,0,0.107254624,27622 -159857,O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(c2ccccc2)CC1,0,0.38847503,7644 -159861,O=c1c2ccccc2[nH]c(=S)n1CCN1CCN(Cc2ccccc2)CC1,0,0.28392473,13242 -159871,O=C(NCSC1=NCCS1)c1ccccc1,0,0.27298656,14029 -159874,CCn1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)cn1,0,0.18214089,21659 -159878,c1csc(-c2nnc3ccccn23)c1,0,0.3147534,11263 -159882,Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccc2c(c1)CCCC2,0,0.20214495,19808 -159883,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCC2(CC1)OCCO2,0,0.20709246,19345 -159886,Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1,0,0.1754354,22262 -159887,O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1,0,0.49992752,4106 -159889,O=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1,0,0.19761603,20222 -159897,CCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12,0,0.29930702,12199 -159898,O=C(c1ccco1)N1C(=O)c2cccc3cccc1c23,0,0.5317546,3373 -159901,O=C1c2cccnc2C(=O)N1c1ccccc1-c1ccccc1,0,0.69597656,969 -159903,Nc1c(NCCCN2CCOCC2)c2ccccc2oc1=O,0,0.22740553,17564 -159912,CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,0,0.09028119,28457 -159913,O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccco1,0,0.14933722,24612 -159917,CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C,0,0.40981346,6776 -159920,CCC(Sc1nc2ccccc2c(=O)n1CCN1CCOCC1)C(=O)NCc1cccnc1,0,0.22660427,17632 -159921,Cc1csc(N2CCc3ccccc32)n1,0,0.17151394,22600 -159925,CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1,0,0.101058684,27950 -159927,Cc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1,0,0.30124936,12074 -159930,COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,0,0.24786526,15901 -159936,O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O,0,0.27370822,13978 -159939,CC(C)N1CC(C(=O)Nc2nc3ccccc3s2)CC1=O,0,0.18625939,21292 -159945,O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl,0,0.16560867,23113 -159946,CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1,1,0.40219927,7070 -159965,Nc1nnnn1NCc1cccc(OCc2ccccc2)c1,0,0.35428265,9192 -159971,c1csc(-c2csc3ncnc(NCCCN4CCOCC4)c23)c1,0,0.33370128,10167 -159978,O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCC1,0,0.13737866,25587 -159984,Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1,0,0.5687629,2686 -159996,Cc1ccc(-n2cnnn2)c2cccnc12,0,0.42694452,6157 -159997,CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,0,0.32159212,10856 -160006,Cc1cc(=O)[nH]c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,0,0.2708911,14176 -160015,Cc1ccc2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2n1,0,0.6521421,1411 -160021,Cc1cc(NC(=O)C2CC=CCC2C(=O)O)no1,0,0.06288013,29245 -160024,O=C(Nc1ccccn1)C12CC3CC(C1)CC(C(=O)Nc1ccccn1)(C3)C2,0,0.23227513,17156 -160030,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)no1,0,0.27327934,14015 -160031,Cc1cc(Cl)c(S(=O)(=O)Nc2ccon2)cc1OCC(=O)NC1CCCCC1,0,0.18565446,21347 -160032,O=C(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.21500812,18643 -160053,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,0,0.40811703,6852 -160055,O=C(Cc1c(F)cccc1Cl)NCCCN1CCCC1=O,0,0.13522322,25746 -160059,Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)c1C,0,0.24724187,15953 -160063,O=c1cc(-c2ccccc2)nc2nc(CCc3ccccc3)[nH]n12,0,0.4713675,4898 -160069,Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1,0,0.16016231,23611 -160078,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)no1,0,0.106760986,27650 -160079,Fc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1,0,0.059417445,29322 -160083,Cc1occc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,0,0.11497292,27156 -160089,CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,0,0.11643982,27055 -160090,CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.39763224,7262 -160091,Cc1ccc(-c2nc(Nc3ccccc3)n[nH]2)cc1,0,0.498805,4133 -160094,COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,0,0.18773873,21146 -160097,N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2,0,0.51927364,3664 -160098,O=C(NCc1cccs1)c1ccncc1,0,0.25057366,15700 -160101,CN1C(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C1=O,0,0.15988587,23635 -160102,N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1,0,0.41237727,6696 -160106,O=C(O)c1[nH]nc2c1COc1ccccc1-2,0,0.21021019,19102 -160110,CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1,0,0.6175557,1888 -160113,Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1,0,0.21445122,18692 -160114,CCOc1ccc2ccccc2c1C(=O)N1CCOCC1,0,0.21117756,19005 -160120,Cc1cc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)no1,1,0.41370735,6640 -160122,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCN(C)CC2)c1C,0,0.32261294,10800 -160123,Cc1cc(C)n(CC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1,0,0.33879942,9896 -160127,Nc1nc2c3ccccc3nc(C3CC3)n2n1,0,0.41825235,6463 -160128,c1ccc(Cn2ccnc2SCc2nnc(-c3ccccc3)o2)cc1,0,0.14943887,24596 -160133,O=c1c2c3c(sc2n2cnnc2n1CCc1ccccc1)CCCC3,0,0.1969695,20276 -160135,O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)c1,0,0.09141059,28412 -160140,O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1,0,0.36965415,8422 -160142,COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1,0,0.2020007,19824 -160143,C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1,0,0.15677646,23927 -160146,N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1,0,0.4460055,5624 -160148,CS(=O)(=O)NC1c2cccc3cccc(c23)C1N1CCOCC1,0,0.2969915,12317 -160152,O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1,0,0.26132956,14920 -160156,Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,0,0.0805742,28801 -160160,CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2,0,0.14934494,24608 -160165,CCc1c(C(=O)NC2CCCC2)csc1C,0,0.26285973,14781 -160168,CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(CCCC2=O)N1,0,0.15211451,24357 -160170,COc1ccc(C2(C(=O)Nc3cc(C)on3)CCOCC2)cc1,0,0.20624474,19424 -160177,O=S(=O)(NC1CCCC1)c1ccc(Br)s1,0,0.27358478,13987 -160179,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,0,0.15705837,23898 -160185,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1,0,0.30921975,11579 -160192,c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1,0,0.055287495,29380 -160193,O=C(c1ccco1)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1,0,0.3691069,8453 -160196,Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2cccnc12,0,0.28208435,13384 -160199,O=C(Nn1cnnc1)c1csc2ccccc12,0,0.18060888,21794 -160202,O=S(=O)(N1CCCCC1)n1c(Cc2ccccc2)nc2ccccc21,0,0.3205256,10926 -160208,Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C,0,0.25869033,15107 -160214,O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1cccs1,0,0.19787803,20202 -160219,O=C(COc1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0,0.09226349,28370 -160221,O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,0,0.3986258,7218 -160223,Cc1scc(C(=O)Nc2ccon2)c1-c1ccccc1,0,0.32279608,10792 -160236,COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O,0,0.13121672,26049 -160239,COc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OC,0,0.30634454,11752 -160256,C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1,0,0.1360125,25678 -160262,COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,0,0.20089075,19920 -160265,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCC1CCCO1,0,0.2144075,18694 -160275,O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12,0,0.21805307,18378 -160277,O=C(NCc1ccccc1)c1n[nH]nc1-c1ccccc1O,0,0.34046587,9826 -160289,O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1,0,0.186484,21267 -160303,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1,0,0.47088578,4909 -160307,Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1,0,0.63354677,1653 -160321,O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccnc3)nc2c1,0,0.36286417,8783 -160326,C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1,0,0.12421034,26547 -160329,Cc1nc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1C,0,0.2500538,15738 -160333,O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O,0,0.41241902,6692 -160334,O=C(CSc1ncn(-c2ccccc2)n1)c1cccs1,0,0.23929133,16556 -160337,c1ccc2[nH]c(CN3CCCCCC3)nc2c1,0,0.30683753,11730 -160340,Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,0,0.38618392,7725 -160341,O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)o1,0,0.5707544,2661 -160357,O=C(Nc1ccon1)c1cc2c(s1)CCCC2,0,0.400563,7138 -160382,Clc1ccc(SCCn2cncn2)cc1,0,0.15428133,24163 -160383,CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1,0,0.08478129,28663 -160386,Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1,0,0.1763812,22180 -160388,O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1,0,0.22267777,17957 -160397,O=C1c2ccccc2C(=O)N1CCc1nn[nH]n1,0,0.16915447,22806 -160398,COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1,0,0.18915878,21014 -160401,CCOC(=O)c1ccc(CNS(=O)(=O)c2c(C)ccc3nsnc23)o1,0,0.43124878,6041 -160408,O=C(Cc1ccccc1)N1CCN(Cc2ccccn2)CC1,0,0.15751937,23847 -160428,O=C(NC1=NCCS1)c1csc2ccccc12,0,0.37549266,8178 -160429,Cc1nc2ccc(NC(=O)NCc3ccco3)cc2s1,0,0.23689856,16761 -160438,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccncc1,0,0.1353059,25734 -160445,O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1,0,0.22261243,17963 -160446,CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc2c(c1)OCO2,0,0.21319833,18806 -160455,O=C(CS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.19892372,20109 -160458,O=C(Nc1cnccn1)c1cccnc1,0,0.2385857,16625 -160461,Cc1cc(CNC(=O)c2cc(Br)ccc2Cl)nn1C,0,0.29304835,12560 -160466,COc1ccc2nc(-n3c(C)ccc3C)sc2c1,0,0.51991075,3650 -160467,CS(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,0,0.23816799,16660 -160471,Nc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1,0,0.34060746,9815 -160476,O=C(NCCC1=CCCCC1)c1ccc(Br)o1,0,0.13878661,25485 -160480,O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,0,0.3362975,10041 -160484,CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN1C(=O)c2ccccc2C1=O,0,0.049038034,29446 -160486,O=C1OCCC1Sc1nc(-c2ccccc2)cs1,0,0.41465798,6600 -160487,COC(=O)c1ccccc1NC(=O)n1cc(C)cn1,0,0.12952663,26161 -160488,Cc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cs1,0,0.14094341,25296 -160497,CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N2CCOCC2)cc1,0,0.17167129,22583 -160500,CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2,0,0.25937036,15059 -160501,O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,0,0.11801279,26956 -160505,O=C(c1cc2ccccc2oc1=O)N1CCN(C(=O)C2CCCO2)CC1,0,0.12983057,26140 -160507,O=S(=O)(c1ccc2c(c1)oc1ccccc12)N1CCOCC1,0,0.34135738,9774 -160516,Cc1ccsc1/C=c1\sc2ncnn2c1=O,0,0.4994897,4115 -160527,Clc1ccc(Cc2noc(-c3cccs3)n2)cc1,0,0.35024944,9356 -160533,Nc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1,0,0.3168893,11140 -160541,O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,0,0.30939198,11570 -160543,Cn1c(SCc2nc(-c3cccs3)no2)nnc1C1CCCCC1,0,0.13971174,25416 -160555,Cc1noc(C)c1C(=O)NC1CCCc2ccccc21,0,0.46448812,5080 -160556,O=C(c1cc2nc(C3CC3)cc(C(F)F)n2n1)N1CCOCC1,0,0.16712415,22994 -160566,CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,0,0.11152915,27385 -160567,Cc1nnc(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1N,0,0.13616967,25667 -160568,O=c1[nH]cc(COCc2ccccc2)c(=O)[nH]1,0,0.24360171,16226 -160574,O=C(NC(=O)c1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1,0,0.2968222,12328 -160576,CC1(C)C2CC=C(CN3CCOCC3)C1C2,0,0.26168892,14892 -160582,CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2,0,0.12957735,26155 -160592,Cc1nnc(NC(=O)CSc2nnnn2Cc2ccccc2)s1,0,0.14965437,24580 -160602,Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1,0,0.27400556,13955 -160604,Nc1nc(CSc2nnnn2-c2ccccc2)nc(N2CCCc3ccccc32)n1,0,0.2713343,14140 -160606,C=CCNc1nc(NCCN2CCOCC2)nc(N2CCOCC2)n1,0,0.13585657,25693 -160609,c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1,0,0.3351119,10093 -160617,O=C(CSc1nc2ccccc2[nH]1)NCCCn1ccnc1,0,0.0708484,29084 -160619,COc1ccc(C(=O)NCc2oc(-c3ccccc3)cc2C(=O)O)cc1,0,0.19772924,20213 -160622,CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O,0,0.18721615,21200 -160626,C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Cl)ccc2o1,0,0.46655008,5022 -160635,O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCCC1,0,0.39527926,7349 -160637,O=C(NCc1ccccn1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,0,0.1103833,27449 -160638,Cc1cc(-n2nnc3ccccc32)nc2ccccc12,0,0.5770022,2532 -160641,c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2,0,0.3881283,7654 -160645,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.23793851,16680 -160646,Cc1cn2c(-c3cccnc3)nnc2s1,0,0.3760614,8143 -160655,O=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1,0,0.2390135,16579 -160658,CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1,0,0.102311455,27896 -160663,COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O,0,0.49973682,4110 -160674,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,0,0.4965146,4185 -160675,Nc1nnc(SCc2cccnc2)s1,0,0.14576438,24910 -160676,Cc1occc1C(=O)Nc1nnc(C2CCCCC2)s1,0,0.31775618,11101 -160688,NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,0,0.2654232,14594 -160690,Cn1nnc(NCc2cc(Br)ccc2OCc2cccs2)n1,0,0.29282466,12574 -160696,N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2,0,0.34616402,9545 -160700,CCOC(=O)N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1,0,0.27035964,14211 -160702,CCn1c2ccccc2c2cc(NC(=O)CCCN3C(=O)CCC3=O)ccc21,0,0.23512381,16914 -160710,OC(c1ccccc1)C1CN(Cc2ccccc2)CCC1(O)c1ccccc1,0,0.19196539,20765 -160711,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1,0,0.098311625,28089 -160713,O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2,0,0.101507485,27929 -160714,O=C(N1CCOCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.1330935,25916 -160716,Cc1cc(C)nc(NCCCN2CCOCC2)n1,0,0.1857158,21340 -160718,O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCO1,0,0.21420205,18716 -160719,O=c1cc(C23CC4CC(CC(C4)C2)C3)[nH][nH]1,0,0.25238904,15561 -160721,CCn1c(SCC(=O)n2nc(C)cc2C)nnc1-c1ccc2c(c1)OCO2,0,0.1189624,26893 -160722,CCn1c(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2n(CC)c1=O,0,0.2680149,14393 -160736,O=C(CC1COc2ccccc2O1)Nc1ccccn1,0,0.21434724,18704 -160737,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,0,0.20933317,19181 -160742,Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1,0,0.51935995,3663 -160746,Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1,0,0.20313981,19704 -160749,CNc1nc(C)c(C(=O)OCc2ccccc2)s1,0,0.3310459,10318 -160753,O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,0,0.27192974,14105 -160763,Cc1nc(NC(=O)C2CC3CCCC(C2)C3=O)sc1C,0,0.2694283,14285 -160764,CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2,0,0.22218987,18009 -160766,COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,0,0.56164026,2811 -160778,CCn1c(=O)n(CC)c2cc(S(=O)(=O)NCCOc3ccccc3)c(C)cc21,0,0.4040546,7012 -160780,O=C(Nc1cccc(OC(=O)N2CCOCC2)c1)N1CCOCC1,0,0.14245775,25180 -160798,O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(CC(=O)N2CCOCC2)s1,0,0.08706406,28571 -160800,CC(=O)Cc1nsc(NC(=O)c2csc3c2CCCC3)n1,0,0.27204722,14097 -160803,Cc1nc(-c2cccc(-c3noc(C)n3)c2)no1,0,0.46491894,5070 -160805,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc3c(c1)OCO3)CN2,0,0.12809934,26253 -160807,O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21,0,0.29152596,12662 -160810,O=C1CC(c2ccc(S(=O)(=O)NCCOc3ccccc3)cc2)CN1,0,0.37228352,8305 -160815,O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cccs1,0,0.2988308,12220 -160820,O=C(Nc1ccccc1)c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCOCC2)c1,0,0.3001939,12141 -160829,CC1(C)NC(=O)N(CCOCCSc2ccccc2)C1=O,0,0.091676645,28399 -160831,CSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1,0,0.2634511,14736 -160832,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1,0,0.36523122,8637 -160835,O=C1CCCc2c1nn(-c1ccccc1)[n+]2[O-],0,0.18691869,21235 -160837,CCOC(=O)N1CCC(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)CC1,0,0.14146277,25250 -160841,CCOc1ccc(CCNC(=O)c2cccnc2N2CCCC2)cc1OCC,0,0.16048007,23582 -160842,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,0,0.27764106,13687 -160844,CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C,0,0.19969681,20036 -160846,Cc1nnc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)s1,0,0.20533222,19510 -160847,O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1,0,0.23834452,16649 -160848,CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O,0,0.12066237,26782 -160850,CCOC(=O)c1[nH]cnc1C(=O)Nc1ccncc1,0,0.22393537,17843 -160859,COc1ccccc1-c1cn[nH]c(=S)n1,0,0.38850304,7641 -160861,O=C(NCCCCNC(=O)C1CCCC1)C1CCCC1,0,0.22031745,18173 -160862,CCOC(=O)CSc1nnc(CSc2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1,0,0.12958817,26154 -160863,O=c1cc(NC2CCCCCC2)[nH]c(=O)[nH]1,0,0.16928041,22793 -160865,c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1,0,0.28617817,13081 -160867,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1,0,0.15997934,23627 -160868,O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCCC1,0,0.10340411,27830 -160870,CC(=O)N1CCN(Cc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)CC1,0,0.22766994,17539 -160884,CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21,0,0.51846087,3683 -160885,COC(=O)C(C(=O)Nc1cc(C)on1)C1CCCCCC1,0,0.090633355,28441 -160888,Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1,0,0.22751349,17555 -160893,O=C(CC1CCCCC1)c1c(O)c2ccccc2oc1=O,0,0.3344544,10125 -160896,N#Cc1cc2c(nc1SCc1ccncc1)CCC2,0,0.3422821,9714 -160902,Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1,1,0.67347723,1196 -160904,O=c1c2c(nc3nc(CCc4ccccc4)[nH]n13)CCC2,0,0.34252045,9699 -160906,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O,0,0.29189578,12632 -160910,CS(=O)(=O)N(CC(=O)NCc1ccccn1)Cc1ccc(Cl)cc1,0,0.18796647,21124 -160912,O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCCO2,0,0.15371469,24228 -160913,Cn1c(SCC(=O)Nc2nccs2)nnc1C12CC3CC(CC(C3)C1)C2,0,0.18953684,20984 -160915,O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1,0,0.19168848,20795 -160921,N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c(c1)oc1ccccc12,0,0.5309255,3394 -160922,CCc1c(C(=O)Nc2ccncc2)csc1C,0,0.22178216,18053 -160925,COc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1,0,0.37274504,8286 -160928,Cc1noc(C)c1C(=O)NCc1ccco1,0,0.2102231,19098 -160930,O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1,0,0.080690905,28798 -160934,Cn1nnc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.29900458,12213 -160937,Cc1cc2oc(=O)c3c(c2cc1OC(=O)c1ccco1)CCCC3,0,0.5269185,3485 -160944,CCn1c(CCn2ccnc2C)n[nH]c1=S,0,0.092610516,28356 -160946,COc1cc(NC(=O)C2CCCO2)c(OC)cc1NC(=O)c1ccccc1,0,0.33596033,10057 -160956,CNc1nc(N2CCc3ccccc32)ncc1F,0,0.2870494,13009 -160960,O=C(O)CC(NC(=O)C(c1ccccc1)c1ccccc1)c1ccco1,0,0.09413943,28291 -160964,COc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1,0,0.5487675,3032 -160967,Cc1n[nH]c(=O)nc1NCC1CCCO1,0,0.2624026,14825 -160972,CC(=NCc1ccc2c(c1)OCO2)C1=C(O)c2ccccc2C1=O,0,0.65135455,1426 -160974,O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccnc2)no1,0,0.20826046,19268 -160985,CCOC(=O)c1c(C2CC2)csc1NC(C)=O,0,0.18596303,21317 -160992,CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,0,0.2033417,19684 -161004,O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1,0,0.3745276,8216 -161005,Cc1c(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cnn1-c1ccccc1,0,0.08731578,28562 -161007,O=c1cc(-c2ccccc2)nc2nc(COc3ccccc3)[nH]n12,0,0.59821254,2170 -161009,O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1cccs1,0,0.5091698,3885 -161011,Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cs1,0,0.21481341,18657 -161013,Cc1ccc2ccccc2c1COC(=O)c1nonc1N,0,0.4982393,4144 -161014,Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cccs1,0,0.17849025,22003 -161026,O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,0,0.21437825,18698 -161027,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2,0,0.28379443,13255 -161031,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cs1,0,0.32847232,10455 -161032,Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2,0,0.2197873,18217 -161033,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,0,0.14517252,24961 -161035,Nc1nonc1C(=O)NCCNC(=O)c1cccs1,0,0.18502587,21405 -161038,O=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2,0,0.17859064,21996 -161039,COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C,0,0.49117565,4349 -161044,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,0,0.1700077,22737 -161055,CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccco1,0,0.116541915,27046 -161057,Cc1ccc(Cn2ncc3c(NCCCN4CCOCC4)ncnc32)cc1,0,0.10321049,27849 -161058,CCc1sc(C(=O)N2CCC3(CC2)OCCO3)cc1Br,0,0.224397,17805 -161063,Cc1ccc(SC(C)C(=O)Nc2ncn[nH]2)cc1,0,0.2245528,17795 -161067,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCCC1,0,0.24512617,16107 -161068,N#C/C(=C\c1cccs1)Sc1nc2ccccc2s1,0,0.41165805,6718 -161074,COc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,0,0.63473314,1637 -161075,CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1,0,0.09586619,28215 -161088,CN(C)c1ccc(C2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1,0,0.1476578,24751 -161089,Cc1cc(C(=O)NCc2ccco2)cs1,0,0.2963192,12366 -161101,Nc1nncn1C(=O)CCc1ccccc1,0,0.13186175,26004 -161103,OC1C=CSc2nc3ccccc3n21,0,0.3638886,8712 -161106,O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1C(=O)C2C3C=CC(C3)C2C1=O,0,0.12949,26164 -161107,COC(=O)c1c(NC(=O)CC2NCCNC2=O)sc2c1CCCC2,0,0.19716363,20252 -161114,NC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccccc4)n2)CCCC3)CC1,0,0.20489481,19551 -161122,CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1,0,0.18763304,21156 -161126,COC(=O)c1ccc(Oc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1,0,0.310017,11537 -161128,Cc1nn2c(-c3ccncc3)nnc2c2ccccc12,0,0.48565286,4503 -161141,Nc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1,0,0.26655567,14516 -161142,Cc1cc(N2CCCC2=O)cc(C)c1CN1C(=O)c2ccccc2C1=O,0,0.30862278,11617 -161143,Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1,0,0.118580356,26918 -161145,O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCCCC1,0,0.14187054,25220 -161148,Cc1ccc2cccc(S(=O)(=O)n3nc(C)cc3C)c2n1,0,0.59207463,2266 -161150,Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)no1,1,0.066924036,29162 -161155,O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)C1CCCCC1,0,0.1348662,25777 -161157,O=C(Oc1ccc(-c2ccccc2)cc1)N1CCCCC1,0,0.33273754,10222 -161160,N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1,0,0.16169426,23458 -161167,O=C(NCc1ccco1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,0,0.23594937,16844 -161168,O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0.12022376,26806 -161171,CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)s1,0,0.13584472,25695 -161172,Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)o2)n1,0,0.38127214,7925 -161173,c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1,0,0.13928272,25449 -161176,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1,0,0.07632103,28943 -161200,COC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,0,0.17687899,22132 -161204,Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2)CS3)n1,0,0.5674457,2710 -161206,Clc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCO4)nn12,1,0.57079333,2660 -161208,Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21,0,0.33599126,10055 -161211,CSc1nsc(NC(=O)Cc2ccccc2)n1,0,0.2469434,15981 -161217,COc1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,0,0.3333217,10184 -161221,CCOC(=O)C1C(=O)NC(N2CCc3ccccc32)=NC1c1ccccc1,0,0.27113962,14158 -161226,O=C(NC(c1ccccc1)c1ccccc1)N1CCN(CCO)CC1,0,0.20871808,19226 -161229,CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccn3)CC2)nc1=S,0,0.32469055,10670 -161232,O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,0,0.20633437,19417 -161233,CC12CCC(C(=O)NCC3CCCO3)(OC1=O)C2(C)C,0,0.19676894,20292 -161240,FC(F)(F)c1nnc(N2CCN(c3ccccn3)CC2)s1,0,0.18000959,21856 -161241,Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.22507277,17752 -161247,O=C(CSc1nnc(-c2cccnc2)o1)c1cc2ccccc2oc1=O,0,0.27940303,13554 -161249,O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1,0,0.29583874,12386 -161251,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)n1,0,0.26560962,14580 -161253,Cc1nnc(SCC(=O)Nc2ccccc2NC(=O)CSc2nnc(C)s2)s1,0,0.25255832,15546 -161255,O=C(Nc1cnccn1)c1csc2ccccc12,0,0.35020334,9357 -161256,Cc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)cs1,0,0.28194904,13398 -161259,O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)N1CCc1ccccc1,0,0.30347258,11933 -161260,CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)C1,0,0.2491051,15813 -161266,O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1,0,0.13919017,25456 -161268,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)no1,0,0.07678687,28927 -161280,O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cnnc2)ccc1Cl,0,0.2570845,15241 -161283,COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)CC1,0,0.11558705,27113 -161285,Cc1oc2ccccc2c1-c1cn2c(n1)SCC2,0,0.56672347,2723 -161290,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCCCC2)CC1,0,0.2155945,18594 -161293,c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,0,0.30851573,11627 -161302,CN1CCN(C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1,0,0.11017293,27463 -161305,CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1,0,0.22735363,17571 -161306,Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,0,0.28475204,13179 -161310,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,0,0.21701655,18467 -161322,O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCO1,0,0.4217516,6349 -161326,COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1,0,0.28506175,13157 -161327,CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1,0,0.2551739,15374 -161328,COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,0,0.14951618,24591 -161338,O=C(NC1CCCCC1NC(=O)c1cccs1)c1cccs1,0,0.18837814,21081 -161344,Cc1ccc(C)n1/N=C1/NC(=O)CS1,0,0.30430266,11884 -161345,CSc1nc(N)nc(SC2C=CCCC2)c1C#N,0,0.2905519,12732 -161346,CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccccc2)CC1,0,0.1910032,20855 -161350,O=C(CSc1nnc(-c2ccco2)o1)NCC(=O)c1ccccc1,0,0.15183507,24389 -161352,O=C(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.2251986,17741 -161354,Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)c(=O)c2ccccc12,0,0.24327631,16254 -161357,Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2,0,0.20993312,19131 -161360,N=c1ccccn1CC(O)COc1ccccc1,0,0.22984216,17358 -161365,O=C(NC1CCCCC1)N1CCN(CCc2ccccc2)CC1,0,0.21756499,18418 -161370,CCCCn1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)n1,0,0.21121098,19003 -161376,CSc1n[nH]c(NCc2cccs2)n1,0,0.26622066,14543 -161377,O=C(N1CCCCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,0,0.21308744,18826 -161380,CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1,0,0.3067846,11733 -161381,CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,0,0.079352126,28851 -161382,O=C(Nc1cccc2cccnc12)c1cccnc1,0,0.41835472,6459 -161390,O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,0,0.40578428,6932 -161396,Cn1nc(CC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O,0,0.12991446,26134 -161402,NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1,0,0.22578713,17695 -161405,CC(C)Oc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1,0,0.14475065,24995 -161411,Cc1occc1C(=O)Nc1ccccc1NC(=O)c1ccoc1C,0,0.48956212,4410 -161414,S=C(c1ccc(N2CCOCC2)cc1)N1CCCCC1,0,0.26695228,14489 -161417,O=C(CC12CC3CC(C1)CC(CC(=O)NC1=NCCS1)(C3)C2)NC1=NCCS1,0,0.20689665,19359 -161429,CC1(C)CC(=O)c2sc(NS(=O)(=O)Cc3ccccc3)nc2C1,0,0.124812886,26492 -161433,CCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C,0,0.218368,18355 -161437,COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2,0,0.075057425,28980 -161442,Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1,0,0.45316085,5419 -161445,O=C1CC(Nc2ccccc2)C(=O)N1c1ccc(N2CCOCC2)cc1,0,0.3855208,7752 -161446,COc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC,0,0.22260968,17964 -161447,CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,0,0.31797653,11081 -161448,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCOCC1,0,0.069104955,29119 -161449,O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC1=NCCS1,0,0.22180547,18050 -161450,Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,0,0.26043725,14982 -161455,O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,0,0.24426383,16172 -161457,O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1,0,0.2443448,16162 -161459,COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1,0,0.3936768,7407 -161462,CCn1c(CSc2nc3ccccc3[nH]2)n[nH]c1=S,0,0.098627456,28074 -161467,Cn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1,0,0.21145745,18977 -161471,COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21,0,0.34618774,9544 -161477,O=c1n(-c2ccccc2)c(=O)n2n1CCCC2,1,0.23863743,16619 -161483,O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3,0,0.6290984,1713 -161490,Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1,0,0.15614131,23982 -161492,COC(=O)NC1CSCC1OC(=O)c1ccc(Br)cc1,0,0.097277924,28143 -161495,O=C(CCSCCC(=O)NCCN1CCOCC1)NCCN1CCOCC1,0,0.092733726,28348 -161498,O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCC1CCCO1,0,0.15805514,23793 -161500,O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1,0,0.33408386,10141 -161505,COC(=O)c1c(NS(=O)(=O)c2cccs2)sc2c1CCCC2,0,0.26460838,14647 -161508,Cc1nc(C)n(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)n1,0,0.4168598,6525 -161510,O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccco2)c1,0,0.14701268,24809 -161517,CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,0,0.33712152,9983 -161519,c1ccc(Cc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.2846935,13184 -161522,Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,0,0.3131605,11351 -161525,Brc1c(OCCOCCn2cncn2)ccc2ccccc12,0,0.16675977,23017 -161526,COc1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccc(OC)cc3)n2)cc1,0,0.21737377,18432 -161528,O=C(Nc1sccc1C(=O)N1CCOCC1)c1cccnc1,0,0.05772763,29352 -161532,O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1,0,0.364825,8657 -161536,COC(=O)c1sccc1NC(=O)c1c(C)noc1C,0,0.33519748,10087 -161548,CC1CCc2nc(NC(=O)C3CCCO3)sc2C1,0,0.27370816,13979 -161552,Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cnccn1,0,0.1401529,25367 -161558,O=C(c1ccco1)N1CCCC(c2ccccc2)C1,0,0.26975235,14260 -161560,CCn1c(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2n(CC)c1=O,0,0.13531001,25733 -161564,Cc1csc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)n1,0,0.46306196,5125 -161575,CCn1nnnc1Oc1ccc(Cl)cc1,0,0.23714626,16735 -161584,CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1,0,0.234346,16983 -161588,CCOC(=O)C1=C(O)CCn2c1nc1ccccc12,0,0.26383466,14706 -161592,O=C1c2cccnc2C(=O)N1Cc1ccco1,0,0.3323621,10243 -161600,COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC,0,0.19893242,20106 -161601,CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br,0,0.32706058,10538 -161602,O=C(Nc1nc2c(s1)CCCC2)c1cccnc1,0,0.33619076,10048 -161604,O=C(CS(=O)(=O)Cc1ccccc1)N1CCc2ccccc21,0,0.15958849,23664 -161611,Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2o1,0,0.38524857,7765 -161616,COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1,0,0.121480815,26731 -161622,O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1,0,0.45766214,5284 -161630,CN1C(=O)C(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)N(C)C1=O,0,0.3081378,11640 -161633,O=C(CSc1n[nH]c(-c2ccncc2)n1)NCCc1ccccc1,0,0.1343264,25821 -161645,O=C(CSc1nnc(Cc2ccccc2)o1)NC1CC2CCC1C2,0,0.14635444,24858 -161647,Cc1cc(C)n(C(=O)CCC2COc3ccccc3O2)n1,0,0.16231121,23397 -161651,CCC(C(=O)Nc1cnccn1)c1ccccc1,0,0.2594022,15058 -161663,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCOCC2)cc1,0,0.31541732,11221 -161664,CCOc1ccc(N2C(=O)CC(N3CCC(NC(=O)Nc4ccccc4)CC3)C2=O)cc1,0,0.20011307,19997 -161675,O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,0,0.1269544,26342 -161684,COc1ccc(NC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1,0,0.26540267,14599 -161686,O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C1CCCO1,0,0.3551284,9130 -161695,CC(NC(=O)c1csc2ccccc12)C1CCCO1,0,0.25224727,15577 -161696,O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F,0,0.12772824,26280 -161699,CCOC(=O)C(C(=O)N1CCOCC1)C1CCCCC1,0,0.13518369,25752 -161701,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,0,0.07601306,28952 -161703,c1ccc(Oc2cccc(OCCCn3cncn3)c2)cc1,0,0.2262626,17659 -161708,O=c1[nH]c(CN2CCc3ccccc3C2)nc2ccccc12,0,0.5220856,3589 -161709,O=C1C2C(C(=O)N1Cc1ccco1)C1C=CC2C12CC2,0,0.13107371,26060 -161712,O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.2207823,18135 -161715,O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCC1CCCO1,0,0.1527411,24298 -161717,O=C(CCCCCN1C(=O)CCC1=O)NCc1ccccc1,0,0.1487714,24656 -161733,CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCC2)n1,0,0.16151002,23475 -161738,Cn1ncc(C#N)c1NC(=O)c1nn2cccnc2c1Cl,0,0.32513502,10640 -161740,O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23,0,0.51523066,3748 -161741,O=C(Cn1c(-c2ccccn2)nc2ccccc21)NCCN1CCOCC1,0,0.21411295,18727 -161755,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21,0,0.26489505,14632 -161759,COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccn2)c1C,0,0.07950442,28844 -161761,CC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.39268586,7450 -161762,CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C,0,0.39928618,7189 -161771,O=C(NCc1cccnc1)c1cccc(NC(=O)c2ccco2)c1,0,0.20850115,19245 -161781,O=C1c2ccccc2C(=O)N1c1nc2nccc(-c3ccccc3)n2n1,0,0.481795,4604 -161784,Cc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1,0,0.060707,29301 -161786,N#Cc1c(-c2ccco2)nc(NCC2CCCO2)[nH]c1=O,0,0.42879355,6111 -161787,Cn1c(SCc2ccccc2)nnc1-c1ccc2c(c1)OCO2,0,0.18628818,21287 -161798,O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,0,0.19404271,20561 -161801,Cc1cnn(C(=S)NCC2CCCO2)c1,0,0.15133102,24425 -161806,COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)N2CCCCC2)cc1,0,0.12740594,26301 -161809,Cn1cccc1-c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1,0,0.51974237,3656 -161810,CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S,0,0.3990994,7196 -161812,O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCO2)s1,0,0.081169516,28779 -161814,Cc1cc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)c(C)s1,0,0.37317765,8270 -161822,O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1,0,0.2766776,13768 -161823,CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)NCc1ccccc1,0,0.29626012,12370 -161829,Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2,0,0.39904523,7198 -161833,CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C,0,0.4539074,5400 -161835,O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2,0,0.12672609,26355 -161842,O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1,0,0.14395228,25058 -161851,CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1,0,0.34172204,9750 -161853,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1,0,0.17497934,22303 -161857,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,0,0.3755149,8176 -161859,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccn1,0,0.20718347,19339 -161860,CSC1CCCCC1(O)CSc1nc2c(cc1C#N)CCCC2,0,0.19841374,20158 -161862,O=C(O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C1,0,0.12565391,26434 -161864,CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1,0,0.06739724,29149 -161865,CCc1c(C(=O)NCc2cnn(C)c2)csc1C,0,0.21391268,18745 -161866,O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21,0,0.29674363,12335 -161868,O=C1c2ccccc2C(=O)N1n1c(=O)[nH]c2ccccc2c1=O,0,0.326732,10555 -161875,CCc1ccc(NC2=NC(C(=O)NC3CCCCC3)CC(=O)N2)cc1,0,0.26640305,14528 -161876,CC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C,0,0.4211426,6369 -161883,N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1,0,0.41145733,6728 -161885,c1ccc(-n2nnnc2OCCOc2nnnn2-c2ccccc2)cc1,0,0.33819667,9928 -161891,Cc1[nH]nc2c1C1(CCC(c3ccccc3)CC1)C(C#N)=C(N)O2,0,0.36497593,8649 -161895,Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1,0,0.33820182,9927 -161900,O=C1CC(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1,0,0.28870678,12877 -161908,O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21,0,0.18142444,21722 -161911,Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1,0,0.14390945,25063 -161912,O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,0,0.22417387,17828 -161914,Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)no1,0,0.18759392,21160 -161923,CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1,0,0.17872101,21990 -161927,O=c1c2c([nH]c3ccccc13)CCCCCC2,0,0.366306,8586 -161932,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2,0,0.094931185,28253 -161933,C=CCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O,0,0.5271356,3478 -161942,OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,0,0.5065539,3946 -161944,CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1,0,0.32479665,10666 -161946,COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1,0,0.7427326,608 -161956,Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1,0,0.27821487,13635 -161965,Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,0,0.5108836,3844 -161971,O=C(COc1cccc2ccccc12)N1CCN(c2ccccn2)CC1,0,0.24437808,16160 -161973,O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0,0.22632271,17656 -161975,CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1,1,0.42493775,6231 -161983,Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2cccs2)c1,0,0.34521452,9573 -161985,Nc1cc(N)nc(SCc2cccnc2)n1,0,0.23801619,16671 -161986,O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,0,0.18372096,21529 -161989,O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1,0,0.18803197,21119 -161993,CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,0,0.16315556,23318 -161994,O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1,0,0.1677399,22926 -161997,c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1,0,0.3413721,9770 -162000,O=C(c1ccco1)N1CCN(C(=O)C2CCCO2)CC1,0,0.13860951,25506 -162003,Cc1cc(C)n(-c2cccc3cccnc23)n1,0,0.46294644,5131 -162011,O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2COC13,0,0.19241826,20726 -162016,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,0,0.14257029,25170 -162017,COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2,0,0.42501545,6230 -162020,O=C(Nc1cccc2ncccc12)c1ccc2c(c1)OCCO2,0,0.5749514,2573 -162025,O=C(c1cccnc1)N1CCN(C(=O)c2cccs2)CC1,0,0.20031002,19977 -162029,Cc1csc(CCc2nc(C)cs2)n1,0,0.22341448,17897 -162039,O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0,0.11970415,26844 -162041,O=S(=O)(N1CCCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1,0,0.23645231,16806 -162052,O=C(CCCN1C(=O)c2ccccc2C1=O)NCCCN1CCOCC1,0,0.106188685,27683 -162060,O=C(NCC1CCCO1)c1ccccn1,0,0.25083768,15684 -162065,O=C(N1CCCC1)n1c(Cc2ccccc2)nc2ccccc21,0,0.29561135,12399 -162069,CCCC(=O)Nc1nnc(CC(=O)N2CCCC2)s1,0,0.17550296,22258 -162070,CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C,0,0.35047823,9349 -162073,CCc1nc2c(n1O)CCc1nonc1-2,0,0.37438455,8223 -162077,COC(=O)c1sccc1NC(=O)c1cccnc1,0,0.17857835,21998 -162078,O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21,0,0.4664755,5023 -162081,O=C(NCCN1CCCC1=O)Nc1ccccc1,0,0.15421262,24168 -162097,O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23,0,0.51693535,3710 -162102,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,0,0.2591298,15075 -162109,O=C1CCC(C(=O)Nc2cccc3ccccc23)N1,0,0.20577316,19465 -162112,CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,0,0.41683337,6528 -162113,O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1,0,0.10618017,27684 -162117,O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccco1,0,0.2682379,14369 -162130,O=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)OCCO2,0,0.18109228,21750 -162134,Cc1cc(C)c2c(C)nn(C3CCCCC3)c2n1,0,0.3222978,10817 -162136,O=C(NCc1cccs1)c1csc2ccccc12,0,0.225372,17722 -162139,c1cc(CNc2ccc3c(c2)OCCO3)ccn1,0,0.2094509,19171 -162154,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,0,0.32836014,10463 -162158,O=C(CSc1ncc(-c2ccccc2)nn1)NCc1ccco1,0,0.24451695,16152 -162161,CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,0,0.13628054,25660 -162162,Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21,0,0.30431864,11883 -162164,Cc1c(Nc2cc(=O)oc3ccccc23)c(=O)n(-c2ccccc2)n1C,0,0.40548512,6944 -162167,c1ccn2c(c1)nc1c2nc2ccccn21,0,0.34233078,9710 -162177,Cc1cnn(C(=S)NCc2ccco2)c1,0,0.19306149,20665 -162181,CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12,1,0.71381587,818 -162183,O=c1/c(=C\c2cccnc2)sc2nc3ccccc3n12,0,0.5534566,2961 -162185,O=C(c1ccncc1)N1CCN(C(=O)c2cccs2)CC1,0,0.1886883,21054 -162189,CC1(C)NC(=O)N(CCOc2cccc(Oc3ccccc3)c2)C1=O,0,0.31904685,11018 -162190,CCN1CCCC1CNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1,0,0.3098921,11547 -162194,Cc1cc(C)nc(/N=C2\NC(=O)CC(C(=O)O)N2c2ccc(Oc3ccccc3)cc2)n1,0,0.43693656,5883 -162198,Cc1cc(CNC(=O)Cc2c(F)cccc2Cl)nn1C,0,0.21068908,19054 -162203,COc1cc(NS(=O)(=O)N2CCCC2)cc(OC)c1OC,0,0.17968328,21887 -162206,Cc1csc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,0,0.18233283,21640 -162208,O=C1C2ON(c3ccc(Br)cc3)C(c3cccnc3)C2C(=O)N1C1CCCCC1,0,0.19946054,20057 -162210,Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)C1CCCCC1,0,0.04067597,29507 -162221,Cc1occc1C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,0,0.30603245,11772 -162223,CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3,0,0.36641684,8581 -162226,CC1=C(C#N)C(NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1,0,0.2596506,15036 -162227,Cc1ccc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.26684445,14500 -162233,CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21,0,0.1571755,23890 -162236,Cn1c(=O)c2ncn(CC(=O)Nc3ccc4c5c(cccc35)CC4)c2n(C)c1=O,0,0.24521409,16095 -162242,c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1,0,0.06666166,29169 -162245,Cc1nn(C)c(C)c1NC(=O)CSc1nnc(C)n1-c1ccccc1,0,0.11745556,26984 -162246,Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12,0,0.86799264,100 -162250,CCn1nc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C,0,0.23481432,16946 -162252,Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1,0,0.26399902,14695 -162254,CC1(C)CC(NC(=O)CCC2CCCC2)CC(C)(C)N1,0,0.36081406,8863 -162256,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12,0,0.35937214,8935 -162257,O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1,0,0.2731718,14019 -162258,O=C(c1oc2ccccc2c1N1CCCCC1)N1CCCCC1,0,0.25646207,15291 -162259,CCn1nnnc1SCCSc1nnnn1CC,0,0.25148228,15644 -162260,O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1,0,0.2843149,13214 -162261,COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1Cl,0,0.37519908,8191 -162265,Cn1c(SCC(=O)OCC(=O)c2ccccc2)nnc1-c1cccs1,0,0.17928906,21927 -162268,O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2,0,0.15137932,24422 -162270,Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1,0,0.35789225,9007 -162272,Cc1cc(-c2ccccc2C(=O)NCc2ccccc2)on1,0,0.28378776,13256 -162275,O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,0,0.2952442,12424 -162281,c1ccc(Cn2c(Nn3cnnc3)nc3ccccc32)cc1,0,0.29027522,12753 -162282,O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,0,0.2667352,14506 -162283,Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccncc1,0,0.16759121,22942 -162284,c1ccc(Cn2c(Sc3nnnn3-c3ccccc3)nnc2-c2ccccc2)cc1,0,0.40030098,7149 -162287,CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C,0,0.5865793,2356 -162289,CCN=C1SC(CC(=O)NC2CCCCC2)C(=O)N1CC,0,0.15573484,24018 -162296,O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2ccccc12,0,0.16162667,23463 -162309,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nccs2)n1C,0,0.111097835,27411 -162316,O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0,0.16107497,23525 -162321,COCCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,0,0.15458708,24132 -162322,NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1,0,0.11563088,27110 -162325,O=C(NCCc1ccccc1)c1cc2ncc(Br)cn2n1,0,0.22170435,18062 -162326,O=C(Cc1cccs1)NCc1ccco1,0,0.27117804,14154 -162327,Cc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1,0,0.3219493,10840 -162333,O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)c1ccco1,0,0.2891679,12849 -162334,Cc1cc(C(=O)NCCC2=CCCCC2)no1,0,0.21835655,18357 -162343,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1cnc2ccccc21,0,0.2310098,17250 -162345,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1,0,0.20579703,19460 -162351,CCOC(=O)C1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1,0,0.15635814,23959 -162355,O=C(NCc1ccco1)c1nc2ccccc2s1,0,0.3638868,8714 -162361,O=S(=O)(NCC1CCCO1)c1ccc2c(c1)OCCO2,0,0.14502953,24974 -162368,O=C(CSc1ncn[nH]1)Nc1nc(-c2ccccc2)ns1,0,0.1160684,27080 -162373,O=C1CCC(=O)N1CNc1ccc(Oc2ccccc2)cc1,0,0.26542214,14595 -162382,CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1,0,0.081125416,28782 -162383,Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1,0,0.2047231,19576 -162386,CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCC1CCCO1,0,0.20575282,19469 -162391,Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1,0,0.33096775,10321 -162395,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nn1C,0,0.19797415,20195 -162401,Clc1ccc(Cc2noc(Cc3ccccc3)n2)cc1Cl,0,0.2764698,13776 -162404,O=c1c2ccccc2nc2n1CCCCN2,0,0.18352239,21546 -162416,O=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2,0,0.1770896,22113 -162418,CC1=CCC(Cc2nc3ccccc3o2)C1(C)C,0,0.29746,12296 -162421,O=C(NCc1ccco1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,0,0.3266641,10562 -162423,O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1,0,0.36891508,8460 -162424,CN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1,0,0.19210212,20757 -162425,O=C1OCC2=C1C(c1ccc3c(c1)OCO3)Sc1ccccc1N2,0,0.6301612,1702 -162430,CC1(C)CC2CC(C)(CN2C(=O)c2cccs2)C1,0,0.28250444,13356 -162435,Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2Cl)n1,0,0.45859146,5265 -162440,Cc1nn2c(-c3ccco3)nnc2c2ccccc12,0,0.52336514,3568 -162441,c1coc(CNc2nc(-c3ccncc3)cs2)c1,0,0.3219117,10842 -162446,O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1,0,0.27762884,13688 -162455,O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1,0,0.34508973,9577 -162461,O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,0,0.3927719,7439 -162463,O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1,0,0.53221303,3358 -162465,NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(Cc3cccs3)C2=O)CC1,0,0.14544033,24940 -162469,CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1,1,0.16947891,22771 -162472,Cc1cc(C)nc(NC(=NCc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1,0,0.59901327,2157 -162479,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,0,0.26576254,14572 -162482,COc1ccc(-c2nnc(SCc3csc(N)n3)n2C)cc1,0,0.23139349,17216 -162484,O=C1CC(NCc2ccco2)C(=O)N1CCc1ccccc1,0,0.2503908,15711 -162487,CN1CCN(c2nc(N3CCN(c4ccccc4)CC3)ncc2F)CC1,0,0.21971361,18225 -162492,O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1,0,0.23935407,16551 -162495,CSc1nsc(SCc2cnc(C)nc2N)n1,0,0.23075911,17268 -162498,c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,0,0.33178768,10286 -162502,CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1,0,0.1352133,25749 -162505,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)NC2(C(F)(F)F)C(F)(F)F,0,0.12940536,26169 -162507,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc2c(c1)OCO2,0,0.48399472,4539 -162511,CC1CCc2nc(NC(=O)CN3CCOCC3)sc2C1,0,0.16851516,22856 -162513,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc2oc3ccccc3c2c1,0,0.45689943,5307 -162514,CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)C1CC1)C(F)(F)F,0,0.13666654,25635 -162519,O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1,0,0.25859103,15116 -162526,c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1,0,0.11614163,27073 -162533,Cc1cc(C(=O)NC2=NCCS2)cs1,0,0.31521484,11233 -162550,CC(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2,0,0.2336279,17034 -162556,COc1ccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)cc1,0,0.5765982,2538 -162559,CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1,0,0.42143974,6360 -162560,O=C(Nc1cccc(N2CCCC2)c1)c1cccs1,0,0.2340664,17008 -162562,COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1,0,0.3377656,9946 -162563,c1ccc2[nH]c(NCCN3CCOCC3)nc2c1,0,0.1911799,20845 -162568,O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCCCC1,0,0.095829144,28217 -162569,O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,0,0.2728313,14045 -162574,Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1,0,0.20949665,19166 -162575,O=C(c1cc2c(s1)CCCC2)N1CCN(C(=O)C2CCCO2)CC1,0,0.14425077,25037 -162586,CCOC(=O)Cc1nnc(NC(=O)c2ncn[nH]2)s1,0,0.1889348,21034 -162588,O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2,0,0.12881044,26210 -162593,Cc1cc(C(=O)N2CCC(C(F)(F)F)n3nccc32)on1,0,0.13325574,25905 -162594,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,0,0.27529287,13871 -162597,Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1-n1ncnn1,0,0.21967924,18229 -162603,O=C(N1CCOCC1)N1CCCN(C(=O)N2CCOCC2)CC1,0,0.12163783,26716 -162607,Cc1c(C(=O)N2CCc3ccccc32)oc2c1C(=O)CC(C)(C)C2,0,0.2415264,16375 -162608,CCCOCC1CC2(SC(=Nc3ccc(C)cc3)NC2=O)C(=O)O1,0,0.3141708,11295 -162612,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)no1,0,0.1988834,20115 -162614,Cc1nc2nc(-c3ccco3)[nH]n2c(=O)c1Cc1ccccc1,0,0.5127136,3805 -162617,CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12,0,0.61838514,1878 -162619,O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)c1ccccc1,0,0.21194404,18936 -162623,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,1,0.33535936,10079 -162626,COc1ccc(C(=O)Nn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1,0,0.1350741,25756 -162631,O=C(C1CCCO1)N1CCN(c2ncccn2)CC1,0,0.15145236,24416 -162640,Nc1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)s1,0,0.17222409,22529 -162644,Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1,0,0.118378,26931 -162647,CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,0,0.1591388,23702 -162648,c1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1,0,0.26742795,14445 -162658,N#Cc1nc(-c2cccs2)oc1NCc1ccco1,0,0.31111768,11473 -162680,COc1ccc(Nc2nc(C)cc(-c3cc(-c4ccccc4)on3)n2)cc1,0,0.45877415,5260 -162688,Cc1cc(-c2cc(C(=O)Nc3ccccc3)on2)nc(NCC2CC2)n1,0,0.2587999,15098 -162691,CC(C)c1cc(-c2cc(C(=O)Nc3ccccc3)on2)nc(NC2CCCC2)n1,0,0.38882688,7621 -162692,CC(Oc1ccccc1)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2cccnc2)=NO1,0,0.16507728,23167 -162700,CCCCN1C(N)=NC[C@@H]1CC1CCCCC1,0,0.18622097,21296 -162710,NC1=NC[C@H](c2ccccc2)N1CC1CCCCC1,0,0.21690688,18477 -162717,CC1(c2nnc(-c3ccncc3)o2)CC(c2cccnc2)=NO1,0,0.16772296,22929 -162729,C=CC1=C2C=C(C3CC3)N(CCCN(CC)CC)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O,0,0.5130842,3796 -162743,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1,0,0.35605046,9091 -162759,COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4cccs4)C(=O)C3=CO2)cc1,0,0.68009347,1130 -162760,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1,0,0.40809858,6854 -162771,COC(=O)[C@H]1[C@@H](C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccccc1,0,0.26540324,14598 -162776,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.29950267,12186 -162784,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccco1,0,0.4060941,6921 -162787,C=CC1=C2C=C(C3CC3)N(C3CC3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O,0,0.5575734,2882 -162788,C=CC1=C2C=C(C3CC3)N(CC3CC3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O,0,0.46839437,4976 -162792,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.42326084,6291 -162796,COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCCC2)C3=N1,0,0.3040463,11904 -162799,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCc3ccccn3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.43654937,5891 -162800,COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCc3c[nH]c4ccccc34)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O,0,0.3889173,7619 -162820,CC1(OC(=O)c2cccs2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.41877168,6441 -162825,COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC1CC1,0,0.28169972,13406 -162828,CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1,0,0.45205426,5461 -162829,CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.31782755,11093 -162830,CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O,0,0.38494393,7779 -162848,COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccco1,0,0.14878714,24654 -162865,COc1cc(CCCN2C(=O)C(=O)NC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC,0,0.47714934,4736 -162866,COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCCC4)c3n2)cc1,1,0.5292092,3436 -162867,CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccncc2)=NO1,0,0.1404653,25339 -162883,CC1(c2nnc(Cc3ccccc3)o2)CC(c2cccnc2)=NO1,0,0.14505935,24968 -162902,CCCCOc1cc(CC2CNC(=O)N2)ccc1OC,0,0.19243641,20725 -162910,CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl,0,0.5795395,2490 -162915,Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O,0,0.40635118,6917 -162916,Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0,0.552117,2978 -162919,COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1,0,0.56154513,2812 -162921,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5,0,0.30910146,11589 -162922,O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1,0,0.68661594,1075 -162930,Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1,0,0.35272795,9251 -162953,CC1(C(=O)NCCc2c[nH]c3ccccc23)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.26950085,14279 -162955,COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1,0,0.4096952,6784 -162957,CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc2ccccc2c1,0,0.3453508,9565 -162960,CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC,0,0.28731138,12986 -162964,CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1,0,0.124342345,26540 -162975,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCN1CCOCC1,0,0.23075016,17270 -162986,CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1,0,0.23075016,17271 -162987,CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)NC(=O)N1CCCC(=O)O,0,0.1557118,24020 -162994,CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12,0,0.32073656,10906 -163001,CC1(C(=O)NCC2CC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1,0,0.28862754,12885 -163017,C(#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)c1ccccc1,0,0.6381663,1589 -163024,O=C(OCc1ccccc1)/C(=C(\O)c1ccccc1Br)c1ccc(-c2ccccc2)cn1,0,0.49571416,4215 -163027,COC(=O)c1ccc([C@H](NC(=O)c2ccco2)[C@]2(C)C[C@H]2C2CCCCC2)cc1,0,0.14718519,24790 -163030,C/C(=C\[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C,0,0.42119613,6367 -163034,COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1,0,0.20816194,19276 -163036,C/C(=C\C1CCCCC1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1,0,0.4664631,5024 -163039,CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1CCCC(=O)O,0,0.11424179,27213 -163044,O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)o1,0,0.15830499,23777 -163048,Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12,0,0.18571974,21339 -163051,COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2c2ccc(OC)cc2)cc1,0,0.15609576,23987 -163052,CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,0,0.16073385,23561 -163057,COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2,0,0.51077276,3848 -163067,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.134498,25802 -163068,CCOC(=O)N1CCN(c2c(NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c2=O)CC1,0,0.3364491,10031 -163071,CC(NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1)c1ccc2c(c1)OCCO2,0,0.14806636,24715 -163072,CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,0,0.11268647,27309 -163076,O=C(NC1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1,0,0.37952963,7999 -163091,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1,0,0.31136817,11460 -163092,COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1,0,0.53011966,3412 -163093,Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1,0,0.35205844,9284 -163096,Cc1sc2ncn(CC(=O)NCc3ccccn3)c(=O)c2c1S(=O)(=O)N1CCOCC1,0,0.22756395,17548 -163102,Cn1cc(C(=O)NC2CCCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0,0.17621785,22193 -163108,Cc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)n1,0,0.21183768,18945 -163110,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,0,0.15392205,24200 -163117,CCn1cc(C(=O)N2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21,0,0.14014636,25370 -163119,NS(=O)(=O)c1ccc(CCNC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1,0,0.24038666,16465 -163121,O=C(NCC1COc2ccccc2O1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2,0,0.16195966,23436 -163132,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCCC1,0,0.24874002,15841 -163133,COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1,0,0.2945629,12469 -163140,O=C(COC(=O)c1ccccc1C(=O)OCC(=O)NCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12,0,0.19549291,20421 -163141,COc1ccc2nc(C3CCCCC3)nc(C3CCCCC3)c2c1,0,0.25847095,15123 -163142,O=C(NCCc1c[nH]c2ccccc12)OCCCCOC(=O)NCCc1c[nH]c2ccccc12,0,0.4094783,6796 -163143,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21,0,0.062207907,29262 -163145,CCC(=O)c1c(CC)c2n3c1CC[C@H]3CCC2,0,0.26695323,14488 -163146,CC(C)(C)c1nc(-c2ccccc2)nc2c1OCCC2,0,0.32649904,10571 -163193,O=S(=O)(c1ccccc1)[C@@]1(c2ccccc2)C[C@@H]2ON=C(c3cccc(-c4ccccc4)c3)[C@@H]2C1,0,0.4362924,5902 -163281,COC(=O)C1=CO[C@@H](C)[C@@H]2CN(CCc3c[nH]c4ccccc34)CC[C@H]12,0,0.20245309,19775 -163282,C=CCC12C=C(OC)C(=O)OC(OC)(C1O)[C@H](c1ccc3c(c1)OCO3)[C@H]2C,0,0.30575305,11795 -163293,CC1=C(CC[C@@H](C)CO)OC2CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C12,0,0.20581347,19459 -163300,CC[C@H]1CN(C)CCc2c([nH]c3ccccc23)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC,0,0.39499807,7359 -163301,C/C=C1/CN2[C@@H]3C4CO[C@@H]3c3c([nH]c5cc(OC)ccc35)[C@@H]2CC14,0,0.4345459,5958 -163302,C/C=C1\CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2CC1C3[C@H]5O,0,0.5326691,3347 -163303,CC1Oc2cc3oc4c(O)c5c(cc4c(=O)c3c(O)c2C1(C)C)C=CC(C)(C)O5,0,0.29707077,12314 -163305,CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3,0,0.63142705,1684 -163307,CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2,0,0.5565152,2904 -163312,CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312,1,0.19920215,20075 -163313,CC(C)(O)[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)[C@@H]13)C(=O)O2,0,0.6368622,1605 -163319,C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C,0,0.23176451,17193 -163321,CC[C@H]1CN(C)C[C@@]2(C(=O)OC)Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12,0,0.14523879,24957 -163325,CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1,0,0.6480654,1461 -163333,CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O,0,0.70019126,936 -163336,CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c([C@H]3C=C(C)CC(c4ccc(O)cc4O)[C@H]3C(=O)c3ccc(O)cc3O)c(O)c1C2=O,0,0.6070897,2045 -163341,CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123,1,0.13104422,26064 -163343,COC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C=C(OC)C2=O)C1=O,0,0.417435,6501 -163344,CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@@]5(CC[C@]43C)C(=O)O6)[C@@]2(C)CC[C@@H]1O,0,0.2913505,12674 -163345,CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1,0,0.5800387,2480 -163348,O=C1NCCC12C(=O)Nc1ccccc12,0,0.34798747,9456 -163351,CCC1=CCN(CCc2c(C)[nH]c3ccccc23)CC1,0,0.42102456,6374 -163358,CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(=O)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@@H]14,0,0.48296925,4571 -163359,N#C[C@H]1C2OC2c2ccccc2N1C(=O)c1ccccc1,0,0.3777294,8079 -163364,S=C1NCCC12C(=S)Nc1ccccc12,0,0.43783817,5850 -163365,CN1CC2=CC(O)CC3Oc4c(O)ccc(c4[C@]23C)C1,0,0.2736983,13980 -163367,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3,0,0.4764258,4754 -163370,CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1OCc1ccccc1,0,0.31827658,11067 -163393,O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCC23CC4CC(CC(C4)C2)C3)C1=O,0,0.2542615,15440 -163395,O=C1NC[C@H](c2ccccc2)N(CCC23CC4CC(CC(C4)C2)C3)C1=O,0,0.19824688,20176 -163398,CC(C)(C)CN1CCNC[C@H]1Cc1cccc2ccccc12,0,0.23115307,17235 -163400,c1ccc2c(C[C@@H]3CNCCN3CC3CCCCC3)cccc2c1,0,0.26473027,14642 -163405,COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2CC2CCCCC2)cc(OC)c1OC,0,0.34077913,9807 -163406,O=C1NC[C@H](CC2CCCCC2)N(CCc2cccc(F)c2)C1=O,0,0.15843542,23764 -163407,O=C1NC[C@H](CC2CCCCC2)N(CC2CCCCC2)C1=O,0,0.27065346,14195 -163408,O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCCCC2CCCCC2)C1=O,0,0.2502185,15726 -163416,O=C(NCc1ccccc1)c1onc(CSc2ccncc2)c1C(=O)NCc1ccccc1,0,0.20567724,19477 -163417,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2c2ccccc2)cc1,0,0.24499708,16124 -163425,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1,0,0.22850554,17478 -163427,O=C(C1CCCN1C(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.18454574,21445 -163431,COc1ccc(CCNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2Cc2ccccc2)cc1,0,0.2026046,19763 -163453,COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccc(Cl)nc4)n3)cc2c1,0,0.52946484,3428 -163482,O=S(=O)(Nc1c(O)ccc2ccccc12)c1cccc2ccccc12,0,0.6183723,1879 -163494,CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@H]1O[C@H]1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C,0,0.43415278,5968 -163497,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,0,0.17465991,22330 -163501,O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21,0,0.58125436,2459 -163503,Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O,0,0.12294399,26638 -163507,CC1(C)CC[C@]2(C)CC[C@]3(C)C4C[C@@H]5OO[C@@]6(O5)C(CCCC6(C)C)[C@]4(C)CC[C@@]3(C)C2C1,0,0.17951177,21906 -163508,C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2,0,0.39819378,7240 -163513,O=c1[nH]snc1-c1c(Cl)cccc1Cl,0,0.17060095,22678 -163522,Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1,0,0.1951538,20455 -163523,O=C(CN1C(=O)CCC1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0,0.115109205,27148 -163526,C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12,0,0.2933025,12543 -163528,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1,0,0.29168406,12647 -163531,Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1,0,0.08498273,28650 -163533,O=C(COCCOCC(=O)N(c1ccccn1)C1CCCCC1)N(c1ccccn1)C1CCCCC1,0,0.11811899,26944 -163534,O=C(NCCCN1CCOCC1)c1onc(CSc2ccncc2)c1C(=O)NCCCN1CCOCC1,0,0.1060597,27691 -163536,CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O,0,0.17031772,22700 -163538,CSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1,0,0.07349951,29019 -163544,CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1,0,0.44183478,5744 -163545,C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1,0,0.10846657,27552 -163546,Cc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,0,0.19828436,20174 -163549,O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Br)s1)N1CCOCC1,0,0.05913687,29327 -163550,Cc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc12,0,0.36838797,8490 -163551,O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O,0,0.36766705,8514 -163552,CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O,0,0.15420331,24171 -163553,Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.41572472,6566 -163554,CCN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)COc1ccccc1-c1ccccc1,0,0.18699,21227 -163555,NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1,0,0.14823116,24703 -163556,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC(C)CC1,0,0.12032232,26798 -163558,O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,0,0.3936973,7406 -163560,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1,0,0.22987935,17355 -163561,Cc1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C,0,0.09818479,28098 -163565,COc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1,0,0.1560216,23995 -163566,Cc1cc(Cl)c(S(=O)(=O)NC2CCCCC2)cc1OCC(=O)Nc1nncs1,0,0.23281062,17106 -163567,O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c(S(=O)(=O)N2CCOCC2)c1,0,0.22638883,17652 -163616,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)CC(C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C,0,0.15209967,24359 -163618,Cc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)nn1C,0,0.3008059,12099 -163619,O=C(NCCNCCO)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1,0,0.33503973,10100 -163622,O=C(NCC1CC1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1,0,0.29947862,12189 -163623,CS(=O)(=O)c1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)cc1,0,0.42831817,6131 -163625,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)C(C(=O)OC)=C(C(=O)OC)[C@@H]3C1,0,0.36017337,8882 -163630,C/C=C1\COC(C(=O)NCCCN2CCCC2=O)(C(F)(F)F)C=C1C=C(C)C,0,0.18119362,21739 -163636,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](c2ccccc2)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.19542196,20428 -163639,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]2C,0,0.14431474,25029 -163641,O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1,0,0.13480076,25779 -163642,COC(=O)CCCCCN1C(=O)NC(C2CC2)C(C(=O)OCc2ccccc2)=C1C,0,0.05504006,29386 -163644,O=C(NCC1CC1)[C@]1(C(F)(F)F)C[C@H](CCC2CCCCC2)CCCO1,0,0.3055217,11810 -163647,Nc1ccccc1C#Cc1ccc2[nH]ccc2c1,0,0.64708537,1477 -163648,CCC/C=C1/CCCOC(C(=O)NCCN2CCOCC2)(C(F)(F)F)C1,0,0.19094819,20857 -163649,CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1cccnc1,0,0.3668398,8561 -163653,CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(C)o2)(C(F)(F)F)C1,0,0.28591064,13093 -163659,C[C@@H]1[C@@H](Sc2ccccc2)CC(=O)O[C@@H]1c1ccc(-c2ccccc2)cc1,0,0.5846696,2385 -163660,O=C(NCC1CC1)C1(C(F)(F)F)CC(CCCO)CCCO1,0,0.21947159,18252 -163664,COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1ccc[nH]1)c1ccccc1,0,0.1415221,25240 -163665,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]3C1,0,0.34883174,9412 -163672,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)CC(C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C,0,0.15727314,23877 -163677,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(C)c(=O)n1[C@H]2C,0,0.19552448,20416 -163678,COC(=O)C1=C[C@@H](C(=O)OC)C2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1,0,0.22069626,18138 -163679,C/C=C1\COC(C(=O)NCc2ccccc2)(C(F)(F)F)C=C1C=C(C)C,0,0.3333124,10186 -163680,COC(=O)C1=C[C@@H](C(=O)OC)C2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1,0,0.25060233,15698 -163686,COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]3C1,0,0.2509507,15677 -163687,Nc1ccccc1C#Cc1cnccn1,0,0.24914718,15811 -163689,CCC1(CC)C(=O)C2=C3C1[C@H](C(=O)OC)CC(C(=O)OC)C[C@H]3[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2C,0,0.10880228,27535 -163690,O=C(NCC1CC1)C1(C(F)(F)F)CC(CCc2ccccc2)CCCO1,0,0.22484049,17772 -163696,Cn1c(=O)[nH]c2nncnc2c1=O,0,0.23631756,16812 -163698,O=C1NCC(=O)N2CCC[C@@H]12,0,0.21342438,18786 -163699,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0,0.1251935,26465 -163705,N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O,0,0.13521454,25748 -163715,O=C(c1sc2ccccc2c1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,0,0.13415904,25837 -163733,C=CCSc1nnc2c(n1)-c1cccc3cccc-2c13,0,0.29378405,12516 -163734,O=c1[nH]c(Nc2ccccn2)cc2ccccc12,0,0.57600075,2551 -163738,O=C(NCCc1nc(-c2ccccc2Cl)no1)C1CCCCC1,0,0.07385306,29011 -163739,O=C(NCCc1nc(-c2ccccc2)no1)c1ccco1,0,0.10360172,27822 -163744,O=C(NCCOc1ccccc1)C1Nc2ccc(C(F)(F)F)cc2C2c3ccccc3CC12,0,0.54531753,3103 -163752,O=C(NC1CC1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.2476032,15925 -163757,Cn1c(N)c(C(=O)CNC2CCCCC2)c(=O)n(C)c1=O,0,0.15478793,24114 -163759,Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)nc1C,0,0.24815072,15883 -163763,O=c1[nH]c(N2CCOCC2)cc2ccccc12,0,0.2906416,12728 -163767,O=C(NCCOc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.31378174,11324 -163768,CCOC(=O)c1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1,0,0.23064306,17281 -163773,CCOC(=O)C1C2C=CC(CC2)N1c1ccccc1,0,0.25173503,15625 -163781,Cc1ccc(Nc2[nH]c(=O)c3ccccc3c2C(=O)c2ccccc2)cc1,0,0.70015186,937 -163808,Cc1nnc(SCc2ccccc2)nc1-c1ccccc1,0,0.23629376,16815 -163809,O=C(O)C1Nc2ccc(C(F)(F)F)cc2C2OCCC12,0,0.33447114,10123 -163810,CC(=O)c1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1,0,0.70905846,860 -163811,O=C(NCc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12,0,0.29345247,12536 -163822,Cc1nnc(SCCCOc2ccccc2)nc1C,0,0.24424079,16177 -163848,O=c1onc(-c2ccccc2)c2ccccc12,0,0.5200964,3646 -163855,CCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,0,0.20769614,19303 -163863,O=C(c1cccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1)N1CCC(O)(c2ccccc2)CC1,0,0.31130838,11461 -163868,O=C(CCCCN1CCCCC1)c1ccccc1,0,0.27714223,13728 -163872,COc1ccc(C2=C(C=O)Cc3ccccc3O2)cc1,0,0.7205539,769 -163890,c1ccc(SSc2ccccn2)nc1,0,0.3467351,9509 -163895,O=C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1,0,0.56627274,2735 -163901,Cc1nc2nc(-c3cccs3)[nH]c2cc1Br,0,0.482527,4583 -163905,CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c1)C(=O)O,0,0.25485134,15391 -163927,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O,0,0.40836108,6841 -163933,Cc1cn(C2OC(CC(=O)Oc3ccccc3)C(O)C2O)c(=O)[nH]c1=O,0,0.22756872,17547 -163958,CC1CN(CCc2ccccc2)C(C)C/C1=N/O,0,0.22335172,17901 -164004,COc1cccc2c1C(=O)CC1C2CCC2CC(=O)CCC21C,0,0.55830216,2866 -164006,CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.1763998,22177 -164013,c1ccc(CSc2nccc(-c3ccco3)n2)cc1,0,0.30407164,11903 -164014,O=C1CCC([N+](=O)[O-])C(C2CC=CCC2)N1,0,0.19467676,20509 -164043,O=C1NCCSC1c1ccccc1,0,0.19061847,20891 -164051,Cc1nc2ccc(Br)cc2c(=O)n1Cc1cccs1,0,0.46246436,5149 -164069,COc1ccc(-c2ccccc2)cc1NC(=O)c1ccncc1,0,0.4620802,5158 -164072,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1,0,0.19711904,20256 -164083,COc1ccc(Nc2nccc3c2ncn3C)cc1,0,0.49985483,4107 -164102,O=C(c1cccs1)c1c[nH]cc1-c1ccccc1,0,0.32651243,10570 -164131,Cc1ccc2c(Cl)c(Cc3ccccc3)c(=S)[nH]c2n1,0,0.55813193,2869 -164143,C=CCN1C(=S)CC(c2ccccc2)=Nc2ccccc21,0,0.4595594,5240 -164151,Cc1ccc(-n2c(CNCc3ccc(F)cc3)nc3ccccc3c2=O)cc1,0,0.30585945,11787 -164172,O=C(Nc1ccccc1)OCC1CCCO1,0,0.17505983,22293 -164198,S=C(NCCc1ccccc1)N1CCCC1,0,0.28118178,13440 -164214,CCC1NC(=O)c2ccccc2N1c1cccc(Cl)c1,0,0.42566344,6209 -164216,CSc1cc(-c2ccco2)oc1C(=O)c1ccco1,0,0.38344982,7844 -164231,O=C(NCc1c[nH]c2ccccc12)c1ccccc1,0,0.30509347,11835 -164238,CSC1=NC2(C[C@H]2c2ccccc2)C(=O)N1C,0,0.21925035,18274 -164259,c1ccc(CSc2cc3ccccc3[nH]2)cc1,0,0.21270925,18857 -164263,CN1C(=O)c2ccccc2C(O)c2ccccc21,0,0.4586769,5261 -164267,COc1cc(C2OC(=O)C3C(c4ccc(OC(C)=O)c(OC)c4)OC(=O)C23)ccc1OC(C)=O,0,0.4470289,5593 -164276,CC(=O)c1ccccc1OC(=O)c1ccc(-c2ccccc2)cc1,0,0.39163303,7489 -164280,CCCN1C(=S)c2ccccc2C1c1ccccc1,0,0.3940894,7394 -164302,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,0,0.22371373,17870 -164311,O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccncc1,0,0.1932254,20647 -164328,COc1ccccc1Oc1ccc(NC(=O)Cc2ccccc2)cc1,0,0.38998577,7557 -164330,O=C(NN1CCCCCC1)c1ccccc1F,0,0.24174161,16361 -164332,C[C@H]1Oc2ccccc2C(=O)C1C(=O)c1ccccc1,0,0.37113184,8350 -164336,COC(=O)NN1C(=O)C(c2ccccc2)=C(c2ccc(Cl)cc2)C1=O,0,0.42304826,6300 -164342,O/N=C(\Cn1ccnc1)c1ccccc1,0,0.26414785,14681 -164347,O=C1CCCCCCCCCC/C(=N\O)CCCO1,0,0.32359603,10733 -164363,c1ccc2c(c1)CCc1ccccc1C2=C1CCNCC1,0,0.72447276,735 -164379,COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1,0,0.47879374,4690 -164383,C/C(=N\NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccco1,0,0.17020604,22715 -164402,OCc1ccnc2oc3ccccc3c12,0,0.38789585,7666 -164439,Cc1cccnc1Oc1ncccc1N,0,0.2957497,12392 -164443,O=c1o[nH]c(-c2ccccc2)c1-c1ccccc1,0,0.43402842,5974 -164454,O=S(=O)(Oc1ccccc1)c1cccnc1,0,0.3652596,8635 -164455,COc1nc(N)nc(NC(=O)c2cccs2)c1N=O,1,0.35476738,9157 -164457,CC(CCc1ccccc1)NC(=O)CCC1CCCC1,0,0.23193699,17179 -164460,O=C(Oc1ccc2ccccc2c1)C1CCC1,0,0.34165013,9756 -164466,O=C(O)c1cncc(SCc2ccccc2)n1,0,0.13507082,25759 -164469,O=S1Oc2ccccc2-c2ccccc21,0,0.45703834,5303 -164486,COC(=O)C(C)Oc1ccc(Cl)c(CN2OCC(C)(C)C2=O)c1,0,0.18297763,21589 -164490,COc1ccc(CCNC(=O)c2cc3cc(F)ccc3nc2C)cc1OC,0,0.30275524,11975 -164511,O=C1C=C(N2CCCCC2)c2ccccc2C1=O,1,0.25996628,15012 -164515,Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1,0,0.3961679,7315 -164532,O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2,0,0.12673007,26354 -164539,Cc1cc(=O)c(C(=O)c2ccccc2)c(C)o1,0,0.46705705,5013 -164543,O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccccn1,0,0.6128674,1955 -164553,CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21,0,0.36326674,8761 -164558,O=C(c1ccccc1)c1ccc(OC(=O)C2CCCCC2)cc1,0,0.21402398,18736 -164560,O=C(CCCc1ccccc1)NCc1ccccn1,0,0.21868491,18328 -164587,COC(=O)C(C)Oc1cc(C)ccc1COc1ccc(-n2nc(C)n(C(F)F)c2=O)cc1,0,0.36927074,8441 -164609,COc1ccc(C(=O)N/N=C/c2ccc(N(C)c3ccccc3)cc2)cc1,0,0.70896304,862 -164615,COc1cc(OC)c([C@H]2C=C(C)[C@H]3C[C@@H]2C3(C)C)c(OC)c1,0,0.31631678,11171 -164624,Nc1ccc(Oc2ccccc2-c2ccccc2)cc1,0,0.5995537,2149 -164649,O=C(Nc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1,0,0.39674857,7293 -164668,O=C(CC12CC3CC(CC(C3)C1)C2)NC1CC1,0,0.20290329,19735 -164673,Cc1cc(=O)[nH]c(NC(=O)Cc2ccccc2)n1,0,0.18917628,21012 -164697,COc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1,0,0.12852433,26236 -164712,CC(=O)CSc1nc(CCc2ccccc2)c(C#N)c(=O)[nH]1,0,0.13538066,25723 -164716,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c(=O)c1=O,0,0.5451969,3104 -164722,O=C(NCCc1ccccc1)c1ccc(NC(=O)c2cccnc2)cc1,0,0.1621414,23411 -164723,COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC,0,0.51264495,3809 -164729,O=C(/C=C/c1cccs1)c1ccco1,0,0.68101466,1122 -164737,COC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OC)O[C@H]1c1ccccc1,0,0.080452085,28806 -164753,C[C@@H]1C(NC(=O)c2ccccc2)CC2CC1C2(C)C,0,0.2871257,13001 -164779,O=C(Oc1cccc2ccccc12)C1CC1,0,0.29761484,12291 -164787,CN1C(c2ccccc2)=NO[C@]1(C)c1ccccc1,0,0.3329048,10209 -164801,CNc1c(-n2cc(C(=O)OC)c(C(=O)OC)c2C(=O)OC)c(=O)n(C)c(=O)n1C,0,0.049271744,29444 -164813,CS(=O)(=O)c1nc([N+](=O)[O-])nn1CCCc1ccccc1,0,0.3440289,9625 -164824,Cn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O,0,0.18602991,21310 -164836,O=C(Nc1nccs1)OCc1ccccc1,0,0.2968304,12327 -164837,O=C(Sc1ccc(Cl)cc1)c1ccccn1,0,0.37362862,8256 -164838,c1ccc(CCN2CCC3(CC2)OCCO3)cc1,0,0.23499623,16930 -164842,Cc1[nH]c(=O)[nH]c(=S)c1C(=O)Nc1ccc(Cl)c(Cl)c1,0,0.5023189,4046 -164854,Cn1ccnc1C(=O)Cc1ccc([N+](=O)[O-])cc1,0,0.33728796,9968 -164857,CC(C)C1NCCc2c1sc1ccccc21,0,0.3189478,11022 -164862,COc1cccc2c3c(c(=O)[nH]c12)CC(C)(C)O3,0,0.36763898,8521 -164868,NS(=O)(=O)c1cnccc1NCCc1ccccc1,0,0.14188342,25219 -164869,Nc1ccccc1C(=O)NC1CCCNC1=O,0,0.18242806,21631 -164889,CO[C@H]1O[C@H](C)[C@@H](O)C[C@H]1NC(=O)OCc1ccccc1,0,0.15985003,23641 -164896,CC1(C)C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)O1,0,0.4574467,5288 -164907,CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccs2)C2=C1CC(C)(C)CC2=O,0,0.51277447,3803 -164914,Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C,0,0.6192785,1863 -164931,N=c1c2ccccc2nc2n1CCCCCCCCCCC2,0,0.24320062,16262 -164932,CC1(CCCN2C(=O)c3ccccc3C2=O)OCCO1,0,0.09716554,28149 -164942,O=C(N/N=C\c1ccccn1)c1cccc(C(=O)N/N=C\c2ccccn2)n1,0,0.34748957,9478 -164945,CCOC(=O)c1c(C)oc2cc(Sc3ccccc3)c(O)c(O)c12,0,0.76092273,487 -164946,O=C(Cc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2,0,0.29068786,12726 -164954,c1ccc(Oc2cccc(Oc3ccccc3)n2)cc1,0,0.4479742,5568 -164963,C[n+]1c(-c2ccccc2)sc([S-])c1-c1ccccc1,0,0.47133207,4899 -164980,CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O,0,0.39562255,7335 -164981,Cc1nc(-c2ccccc2)nc2n[nH]c(N)c12,0,0.34372777,9636 -164983,S=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.15986685,23638 -164984,NS(=O)(=O)c1ccc(OC(=O)CNC(=O)OCc2ccccc2)cc1,0,0.21578795,18578 -164995,O=C(O)/C(=C\c1ccccc1)c1ccc2ccccc2c1,0,0.576367,2542 -165005,Cc1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1,0,0.25578883,15330 -165006,Cc1cc(O)c(Sc2ccccc2)c(=O)o1,0,0.42736214,6152 -165007,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,0,0.64666915,1479 -165012,O=C1c2ccccc2CSc2c(O)cccc21,0,0.7151847,809 -165026,Cc1cccc(/N=C/c2ccccn2)n1,0,0.48389232,4543 -165035,CCOC(=O)c1c(SCc2ccccc2)n[nH]c1N,0,0.25829208,15141 -165056,COc1ncnc2c1ncn2CC1COC(C)(C)O1,0,0.18113945,21746 -165064,COc1ccc(CC2(CO)COc3ccccc3C2=O)cc1,1,0.51990104,3652 -165077,O=C(c1ccccc1)c1cccc[n+]1[O-],0,0.39563355,7334 -165084,Cn1cnc2c(=O)sc3ccccc3c21,0,0.42864192,6118 -165086,c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1,0,0.5628368,2793 -165088,N#C/C(C(N)=O)=C1/CCCN1Cc1ccccc1,0,0.19257823,20709 -165090,O=C1CCC([N+](=O)[O-])C(c2ccc(-c3ccccc3)cc2)N1,0,0.3120762,11419 -165111,O=C1c2cccc3c2N(CCC3)C(=O)C1(F)c1ccccc1,0,0.6223565,1814 -165113,Cn1c(=O)c(S(=O)C2CCCCC2)c(O)c2ccccc21,0,0.2954647,12409 -165121,CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2,0,0.3348357,10113 -165151,O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12,0,0.11885388,26900 -165156,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,0,0.6411072,1549 -165158,CCOC(=O)C1=C(c2ccc(O)cc2)NC(=O)NC1C,0,0.27435875,13922 -165173,O=C1c2ccccc2C(O)(c2ccccc2)N1CCc1ccccc1,0,0.5723214,2631 -165175,Cn1c(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n(C)c1=O,0,0.4752479,4789 -165176,ClCC1=Nc2ccccc2Cc2ccccc21,0,0.7705068,432 -165178,S=C(CN1CCCC1=S)N1CCOCC1,0,0.12353278,26601 -165200,O=c1[nH]c(N2CCOCC2)nc2ccccc12,0,0.2546626,15410 -165203,CCOC(=O)c1cc2cc3ccccc3cc2oc1=O,0,0.5546604,2939 -165218,c1ccc2c(c1)CCc1snnc1-2,0,0.20930108,19183 -165223,O=C(OC1CO[C@H]2O[C@@H]1[C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)c1ccccc1,0,0.24126132,16394 -165230,O=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,0,0.2787518,13601 -165233,COc1ccc2c(c1)C(=O)Cc1ccccc1O2,0,0.27579832,13823 -165238,CN1CC(c2ccccc2)Oc2ccccc2C1=S,0,0.4850196,4515 -165245,COc1cccc(CCc2nc3ccccc3c(=O)n2N)c1,0,0.39054573,7531 -165250,CCOC(=O)c1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O,0,0.21673906,18484 -165259,CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2,0,0.524206,3550 -165265,CN(C)CC/C=C1/c2ccccc2CS(=O)(=O)c2ccccc21,0,0.58202064,2443 -165268,Clc1ccccc1C1=NCc2nncn2-c2sc(Br)cc21,0,0.37404567,8235 -165269,c1ccc(N=Nc2ccc3cccccc2-3)cc1,0,0.5877261,2342 -165276,CC1=NN(CCc2ccccn2)C(=O)CC1,0,0.17513497,22280 -165300,COc1ccc(CC(=O)NCCCCc2ccccc2)cc1OC,0,0.2384374,16641 -165310,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1nccs1,0,0.12710202,26328 -165323,CN(C)c1nc(OCc2ccccc2)c2ncc(=O)[nH]c2n1,0,0.2778258,13670 -165328,CC1CC(c2ccccc2)=Nc2ccccc2N1,0,0.45314178,5421 -165335,CCOC(=O)c1cnc2oc3ccccc3n2c1=O,0,0.22320594,17915 -165350,O=C(COc1ccc2ccccc2c1)c1ccccc1,0,0.38285223,7870 -165351,O=C1CCCCCCCN1Cc1ccccc1,0,0.20670907,19384 -165355,NS(=O)(=O)c1c(Sc2ccccc2C(=O)O)ccc2ccccc12,0,0.2246506,17788 -165357,[O-][n+]1ccc(OCc2ccccc2)cc1,0,0.25809723,15163 -165375,COc1cc(C=O)c(-c2c(C=O)cc(OC)c3c2OCO3)c2c1OCO2,0,0.6554663,1375 -165381,O=C(O)/C(=C\c1ccc2ccccc2c1)c1cccc2ccccc12,0,0.8276488,190 -165383,O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1,0,0.38777968,7673 -165387,O=S1(=O)N=C(c2ccccc2)c2ccccc21,0,0.35980955,8901 -165388,COc1cccc2c(=O)c3c([nH]c12)OC(C)(C)C3,0,0.46702042,5014 -165393,O=C(/C=C/NCc1cccnc1)c1ccc(Br)cc1,0,0.5886078,2331 -165414,C(/C=C/c1ccccn1)=C\c1ccccc1,0,0.7855315,361 -165415,CC(C)/C(C=O)=C(/NC1CCCCC1)c1ccccc1,0,0.36565346,8615 -165432,O=C1CCCCC1Sc1ccc(Cl)cc1[N+](=O)[O-],0,0.39541468,7346 -165433,O=S(=O)(c1ccccc1)C1Cc2ccccc2C1Cl,0,0.43031532,6069 -165443,c1ccc2[nH]c(-c3cnco3)cc2c1,0,0.3862445,7724 -165477,c1ccc(-c2ccc(-c3ccncn3)cc2)cc1,0,0.4708582,4910 -165482,CC(=O)C12CC(C)=C(C)CC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.30436563,11880 -165500,CCOC(=O)c1c(C)nsc1NCc1ccccc1,0,0.2945506,12472 -165503,CC(C)c1ccc(NC(=O)C2C3C=CC(CC3)C2C(=O)O)cc1,0,0.16091476,23537 -165509,Nc1c2c(nc3ccccc13)CSCC2,0,0.46660277,5021 -165510,Cc1nc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2s1,0,0.38942823,7590 -165511,CN(C)/C=C1\C(=O)Oc2ccccc2C1=O,0,0.5498141,3023 -165513,Cc1cc(C(=O)c2ccc3ccccc3c2)c(C)o1,0,0.72103584,763 -165529,C=CCn1c(SCC(=O)NC)nnc1C12CC3CC(CC(C3)C1)C2,0,0.12922789,26183 -165562,O=C1N(c2ccccc2)CCN1c1ccccc1,0,0.32483128,10662 -165566,O=C(O)C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1,0,0.7667081,454 -165610,O=C(CCCCC(=O)NCCCc1ccccc1)NCCCc1ccccc1,0,0.1663294,23056 -165613,NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCCC2,0,0.26436424,14662 -165632,O=C(NCC1CCCN(Cc2ccc3c(c2)OCCO3)C1)c1ccc2c(c1)OCO2,0,0.39085382,7522 -165640,CC(CN1CCCCC1)NC(=O)c1cccs1,0,0.2059701,19444 -165663,COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCC(C(=O)O)CC1,0,0.26210436,14851 -165689,OCC1(CCc2ccccc2)CCCN(CCCc2ccccc2)C1,0,0.24961534,15778 -165713,O=C(O)CCN1C(=O)c2ccc(NC(=O)CCc3ccccc3)cc2C1=O,0,0.2623252,14833 -165718,O=C(NCCCCc1ccccc1)C1CCCC1,0,0.20563091,19484 -165748,O=C(Cc1ccccc1[N+](=O)[O-])NC1CC2CCC1C2,0,0.25436774,15434 -165788,Cc1ccc(SCCSc2ncccn2)cc1,0,0.26922852,14299 -165807,C=CCC1(CC=C)CCCN1C(=O)Cn1nnnc1CN(C)C(C)C,0,0.1207632,26777 -165823,O=C(O)c1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1,1,0.28477234,13177 -165830,O=C(NCCC1CCCC1)C1CCC(=O)N(CCCN2CCCC2=O)C1,0,0.14256854,25171 -165869,COCCNC(=O)c1cccc(OC2CCN(C(C)COc3ccccc3)CC2)c1,0,0.23927864,16559 -165889,c1ccc(-c2ccccc2OCCCCn2ccnc2)cc1,0,0.36421707,8692 -165912,CC(NC(=O)CCCc1ccccc1)c1ccncc1,0,0.18741636,21181 -165923,O=S(=O)(NCc1ccccc1)c1ccc(NC(=S)NCc2ccco2)cc1,0,0.36755615,8525 -165925,c1ccc(-c2ccccc2OCCN2CCCC2)cc1,0,0.37247804,8296 -165933,O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2ccccc2)c1,0,0.20442222,19596 -165952,CN(C)C(=O)CCC(=O)N1CCCCC1C(=O)Nc1ccc(Oc2ccccc2F)cc1,0,0.1717346,22574 -165961,O=C(CCCc1ccccc1)N1CCN(C2CCCCC2)CC1,0,0.18356153,21541 -165984,COc1cccc(OC)c1C(=O)NCC12CC3CC(C1)CC(CNC(=O)c1c(OC)cccc1OC)(C3)C2,0,0.40512902,6964 -165985,COc1ccccc1CN1CCCC(CN(CCN(C)C)C(=O)C2CCCC2)C1,0,0.17178656,22570 -165995,Cc1cccc(C)c1N1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.3656521,8616 -165999,CCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1,0,0.23751307,16714 -166015,COc1cccc(CN2CCN(C(=O)c3oc4c(F)cccc4c3C)CC2=O)c1,0,0.28614774,13084 -166034,CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)c1ccccc1,0,0.5309489,3392 -166036,O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1,0,0.23628391,16816 -166053,O=C(NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccccc1,0,0.20007822,20001 -166064,O=C(O)COc1ccc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1,0,0.33892885,9889 -166100,COc1ccc2cc(Br)ccc2c1CC(=O)N1CCCC1,0,0.32406783,10700 -166115,Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccncc2)=NO1,0,0.52301884,3574 -166163,O=C(C1CCCCCC1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,0,0.22502422,17756 -166227,COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1,0,0.49480107,4240 -166230,COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1,0,0.25081223,15686 -166240,CC(C)N1CCNC(=O)C1CC(=O)NCCCc1ccccc1,0,0.075389646,28972 -166242,CCOC(=O)N1CCN(Cc2ccc(OCC(O)CN3CCCCC3)cc2)CC1,0,0.20601545,19441 -166245,CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2CCCCC2=O)C1,0,0.09045542,28451 -166260,CC(C)N1CCN(Cc2ccc(OC3CCCC3)cc2)CC1CCO,0,0.20546778,19500 -166263,CCOC(=O)C1(CCOC)CCN(CC(C)Cc2ccc3c(c2)OCO3)CC1,0,0.21228169,18902 -166274,CCOC(=O)C1(CCOc2ccccc2)CCN(CC2CC2)CC1,0,0.22959706,17380 -166280,CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1,0,0.5207165,3627 -166308,COc1cc(C(=O)N(C)CCOc2ccc(C)cc2)ccc1OC1CCN(C(C)=O)CC1,0,0.095055744,28248 -166327,CN(CCCC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0,0.1686486,22844 -166335,O=C(NC1CCCN(CCc2ccccc2)C1)c1c[nH]c2ccccc12,0,0.37044594,8384 -166342,O=C(Nc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1,0,0.32245442,10805 -166355,Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc2c3c(cccc13)CC2,0,0.649733,1443 -166383,OCC1(Cc2ccccc2F)CCCN(CC2CCCCC2)C1,0,0.22364426,17875 -166412,OCCC1CN(CC2CCCCC2)CCN1CC1CCCCC1,0,0.32390544,10711 -166432,COc1cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)ccc1OCc1ccccc1,0,0.25065118,15697 -166458,Cc1ccccc1CCN1CCCC(CN(C)C(=O)c2ccc3ncccc3c2)C1,0,0.28163218,13414 -166491,COc1cccc(-c2nc3ccc(C(=O)NC(C)Cc4cccnc4)cc3o2)c1,0,0.5826954,2433 -166500,O=C(NCCc1c[nH]c2ccccc12)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.14616892,24880 -166521,COC(=O)CCCNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1,0,0.18338633,21559 -166541,O=C(CC(c1ccccc1)c1ccccc1)NCCOCc1ccccc1,0,0.14395477,25057 -166542,CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O,0,0.52981037,3420 -166549,O=C(Nc1cccc(Cl)c1)NC1CC2CCC1C2,0,0.21626884,18527 -166579,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,0,0.34525725,9570 -166584,O=C(NC1CCCN(CCc2ccccc2)C1)c1c(F)cccc1F,0,0.23095188,17257 -166585,O=C(NC1CCCN(CCc2ccccc2)C1)C1CCCC1,0,0.18176286,21687 -166622,O=[N+]([O-])c1ccc2c(c1)Nc1nc3ccccc3nc1N2,0,0.667029,1265 -166631,OCCC1CN(CCCc2ccccc2)CCN1CCc1ccccc1,0,0.27231178,14080 -166674,O=C(/C=C/NCc1cccnc1)c1ccc(-c2ccccc2)cc1,0,0.65402734,1391 -166705,O[C@@H]1CN(C2CCCCC2)CC[C@H]1N1CCN(CCc2ccccc2)CC1,0,0.17885746,21969 -166729,OCCC1CN(C/C=C/c2ccco2)CCN1Cc1ccccc1,0,0.42873287,6114 -166737,COC(=O)c1cccc(C(=O)N2CCC(CO)(CCc3ccccc3)CC2)c1,0,0.1887223,21051 -166753,CC1(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)CC1,0,0.22759561,17546 -166807,COc1ccc(CC2(CO)CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1,0,0.34936348,9389 -166815,Cc1ccc(NC(=O)CCN2CCC(Cc3ccccc3)CC2)cc1,0,0.23177192,17192 -166826,COc1ccc(NC(C)=O)cc1CNC(=O)COc1ccccc1C(=O)Nc1cccc(C)c1C,0,0.31410614,11302 -166850,O=c1sc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-],0,0.50624704,3954 -166873,O=C(NC1(Cc2ccc(O)cc2)CCCCC1)c1ccccc1,0,0.3543248,9189 -166911,CC(C)(Cc1ccc(O)cc1)NC(=O)SCc1ccccc1,0,0.3619905,8826 -166926,c1ccc(-c2ccc(CN3CCSCC3)cc2)cc1,0,0.3378677,9945 -166951,C=C1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C2(C)CCC(=O)C=C12,0,0.18316157,21573 -166954,O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC1CCCO1,0,0.3895048,7579 -166975,C=CCNc1nc(-c2c(C)nc3ncccn23)cs1,0,0.5052598,3979 -166991,CC(=O)Oc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1,0,0.30404258,11905 -167016,O=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1,0,0.33741537,9956 -167019,O=C(/C=C/c1ccccc1)Nc1cc(NC(=O)/C=C/c2ccccc2)cc(C(=O)O)c1,0,0.3371625,9976 -167031,NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12,0,0.3997971,7171 -167121,Cc1cc(=O)oc2ccc(OCc3ccccc3)cc12,0,0.42760348,6146 -167123,c1cc2c(cc1NC1CCCCCC1)OCO2,0,0.20050386,19955 -167150,COc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1,0,0.2656601,14577 -167151,Cc1cc(C)c2c(CC(=O)N3CCCC3)coc2c1,0,0.30973762,11558 -167175,O=C(O)C1CCCCC1C(=O)NCCCN1CCCC1=O,0,0.11195758,27356 -167232,COc1ccccc1OCCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OC,0,0.5910776,2280 -167257,O=C(CCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2,0,0.26932725,14291 -167260,COc1ccccc1OCCCOc1cccc(/C=C2\SC(=O)NC2=O)c1,0,0.6676979,1256 -167268,CCS(=O)(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1,0,0.27003965,14238 -167279,O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCc1cccnc1,0,0.35631257,9082 -167301,Cc1[nH]n(S(=O)(=O)c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1,0,0.5570479,2890 -167306,CCN1CCN(Cc2c3ccccc3cc3ccccc23)CC1,0,0.6777857,1161 -167333,O=C(c1cc(N2CCOCC2)c(F)cc1[N+](=O)[O-])N1CCOCC1,0,0.15452282,24140 -167346,O=Cc1ccc(OCc2ccc3ccccc3c2)cc1,0,0.54621905,3082 -167353,CC(CCc1ccc(O)cc1)NC1c2ccccc2-c2ccccc21,0,0.48214042,4593 -167376,O=C(CCc1ccccc1)NC1C2CC3CC(C2)CC1C3,0,0.2787146,13604 -167382,CC1(C)CC2CC(C)(CN2Cc2cccc([N+](=O)[O-])c2)C1,0,0.3024457,11998 -167427,O=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1,0,0.12520152,26463 -167431,CN1CCCN(C(=O)c2cccc3ccccc23)CC1,0,0.3179164,11084 -167460,CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1,0,0.19253495,20715 -167494,CCN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc2ccccc2c1,0,0.24645747,16012 -167499,O=C(COc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,0,0.26055053,14978 -167505,CCOC(=O)CC(=O)COc1nc2cc3c(nc2o1)CCCC3,0,0.34968463,9378 -167532,COc1ccc2[nH]cc(CCNC(=O)c3ccc4ccccc4n3)c2c1,0,0.6404375,1557 -167537,O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccs1,0,0.36263183,8796 -167541,COc1ccc(CC2=C(O)c3ccccc3C(=O)C2=O)cc1,0,0.7569464,519 -167548,Cc1cccc(COC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)c1,0,0.39882153,7210 -167585,C(=N/Nc1cc(N2CCCCC2)ncn1)\c1ccco1,0,0.40915394,6812 -167604,CN1CCCN(C(=O)CSc2ccccc2)CC1,0,0.1491151,24632 -167648,Cc1nc([N+](=O)[O-])cn1CCCCN1C(=O)c2ccccc2C1=O,0,0.19513595,20459 -167669,COc1ccccc1CC(=O)N1CCN(CCc2ccccc2)CC1,0,0.21816967,18366 -167708,CC(NC(=O)C1CCC(C(=O)NC(C)c2ccccc2)CC1)c1ccccc1,0,0.17140555,22612 -167712,C=CCN1CCN(C(=O)CCCc2ccccc2)CC1,0,0.12923697,26182 -167719,CCCN1CCC(NC(=O)C2CCN(C(C)=O)CC2)CC1,0,0.19295093,20678 -167722,Cn1c(=O)n(C)c2cc(NC(=O)CCc3ccccc3)c(Br)cc21,0,0.18467487,21438 -167723,S=C(NCC1CCCO1)c1ccc(Br)cc1,0,0.3205895,10920 -167726,O=C(NC1CC1)c1cccc(Oc2ccccc2)c1,0,0.22439288,17806 -167764,O=C(CN1CCCCCC1)N/N=C/c1ccc2ccccc2c1,0,0.48339787,4559 -167766,O=C(Nc1ccc2[nH]ncc2c1)C1CCC1,0,0.2200951,18192 -167845,O=Cc1c[nH]c2ccc(C(=O)c3ccccc3)cc12,0,0.63475084,1636 -167846,CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1,0,0.28261635,13348 -167861,CC(Nc1nc(=S)nc(Nc2ccc(F)cc2)[nH]1)c1ccccc1,0,0.35992748,8893 -167863,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1ncccn1,0,0.4411285,5763 -167865,COc1ccc(-n2c(CNCCc3ccc(C)cc3)nc3ccccc3c2=O)cc1,0,0.32352182,10745 -167868,COc1ccc2cc(Br)ccc2c1CC(=O)NCCCN1CCOCC1,0,0.34053618,9822 -167871,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1,0,0.34853312,9426 -167874,c1cn(CCCNC2CCCCCCC2)cn1,0,0.28917572,12848 -167889,CC(=O)N(Cc1ccccc1)c1c(N)nc(N)[nH]c1=O,0,0.09380757,28304 -167914,Cc1cc(O)c(Sc2ccc(Cl)cc2)c(=O)[nH]1,0,0.5585875,2855 -167918,O=C(N/N=C/c1c(O)ccc2ccccc12)Nc1ccccc1,0,0.77580935,404 -167919,O=[N+]([O-])c1cc([N+](=O)[O-])c2cc(-c3cccnc3)[nH]c2c1,0,0.7018579,915 -167924,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O,0,0.20903136,19199 -167939,O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12,0,0.4021561,7071 -167956,Cc1ccnc(NS(=O)(=O)c2ccc3ccccc3c2)n1,0,0.43578243,5920 -167967,CC(=O)c1sc(N/N=C\c2c(O)ccc3ccccc23)nc1C,1,0.8838649,74 -167972,O=C(CCC(=O)Nc1cccnc1)Nc1cccnc1,0,0.20205557,19817 -167976,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1,0,0.52803314,3461 -167979,CC(CCc1ccccc1)NC(=O)C1CCC1,0,0.16519865,23157 -167982,Cc1cccnc1NC(=O)C1CCC1,0,0.20703813,19348 -167988,Cc1[nH]oc(=O)c1N=Nc1ccc2[nH]c(=O)[nH]c2c1,0,0.28136614,13429 -167990,O=c1[nH]c(-c2ccccc2)cnc1-c1ccccc1,0,0.5312438,3386 -167995,O=c1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1,0,0.56076574,2826 -168005,NC1=NC(=O)/C(=C/C=C/c2cccs2)S1,0,0.6650984,1277 -168006,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12,0,0.6181035,1881 -168008,Cc1sc(NC(=O)CCCCC(=O)Nc2sc(C)c(C)c2C(=O)O)c(C(=O)O)c1C,0,0.13491982,25768 -168013,Nc1[nH]c(=O)nc(Nc2ccccc2)c1N=O,0,0.40269837,7058 -168015,O=C(CC1CCC1)Nc1cccc2c([N+](=O)[O-])cccc12,0,0.3196543,10971 -168016,Cc1nc(N)nc(N)c1CCCc1ccc(Cl)c(Cl)c1,0,0.6048757,2078 -168021,COC(=O)C1CCC(=S)N1C(=O)c1ccccc1,0,0.19690913,20282 -168025,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1c(C)cc(C)[nH]c1=O,1,0.7268036,718 -168047,O=C(NC1CCCCCC1)C(=O)NC1CC1,0,0.25484884,15392 -168048,CCOC(=O)c1c(C)nsc1NC(=O)C1CCCCC1,0,0.1423914,25191 -168054,O=C(CN1CCOCC1)NCCc1ccccc1,0,0.18248385,21628 -168061,O=C(CCC1CCCCC1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1,0,0.120217144,26807 -168066,N#Cc1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)sc2c1CCCC2,0,0.28025892,13495 -168085,CN(C(=O)Cc1ccc2c(c1)OCO2)C1CCCN(Cc2ccccc2F)C1,0,0.2174126,18429 -168111,Cc1cc([N+](=O)[O-])ccc1NCc1ccc2c(c1)OCCO2,0,0.4945509,4248 -168121,O=CN1Cc2ccccc2-c2ccccc2C1,0,0.6183931,1877 -168140,c1cncc(-c2noc(-c3ccc4ccccc4c3)n2)c1,0,0.36838973,8489 -168149,Cc1ccc(C(=O)NC(C(=O)NC2CCCC2)c2ccccc2)cc1,0,0.119729996,26843 -168161,O=C(NCCNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1,0,0.35667416,9059 -168175,O=C(NCCc1cccs1)C(c1ccccc1)c1ccccc1,0,0.21735321,18435 -168179,O=C(C#Cc1ccccc1)NCc1ccccc1F,0,0.29159036,12657 -168194,CN(C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1,0,0.25986063,15022 -168200,Cc1ccc(-c2nn(-c3ccccc3)cc2CC(=S)N2CCOCC2)cc1,0,0.26182166,14875 -168229,O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccnc2)cc1,0,0.143022,25133 -168230,O=C(Nc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.28974548,12791 -168231,COCCNC(=O)CCC1CCN(Cc2cccc(-c3ccc(C)o3)c2)CC1,0,0.23968169,16524 -168235,O=C1c2ccccc2C(=O)N1CCCn1ccnc1,0,0.14913124,24631 -168241,CN1CCC(O)(c2cccs2)C(C(=O)c2cccs2)C1,0,0.1991903,20077 -168262,COc1cccc(C(=O)NCC2CCCN(C3CCCCC3)C2)c1OC,0,0.20162618,19860 -168264,COc1ccc(CCC(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,0,0.36341846,8748 -168301,CCOC(=O)c1c(C)nsc1NC(=O)c1ccco1,0,0.23702951,16749 -168327,CCN(CC)C(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1,0,0.19618435,20349 -168349,COc1ccc(CCC(=O)Nc2ccc(C(=O)c3ccncc3)cc2)cc1,0,0.19052196,20905 -168350,COc1cccc(CNC(=O)CC2C(=O)NCCN2CCCc2ccccc2)c1,0,0.16092774,23536 -168355,O=c1c2ccccc2c(=O)n2n1Cc1ccccc1C2,0,0.4448837,5660 -168356,COc1ccc(CCc2nc(-c3cccs3)no2)cc1,0,0.24374968,16212 -168363,O=c1c2ccccc2nc2oc3ccccc3n12,0,0.4262699,6186 -168390,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc3ccccc3n2)cc1,0,0.53327054,3336 -168394,O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)N1CCCCCC1,0,0.25909,15081 -168444,O=C(CNC(=O)Cc1ccccc1)NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0,0.10176344,27919 -168448,Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccncc1,0,0.2128803,18841 -168495,Cc1ccc2oc(-c3cccc(NC(=O)c4ccccn4)c3)nc2c1,0,0.6237963,1788 -168499,O=C(NCCCN1CCOCC1)c1cccc(NC(=O)c2ccccc2)c1,0,0.17671935,22143 -168504,CC(NC(=O)C1CC1)c1ccc(-c2ccccc2)cc1,0,0.21973415,18222 -168505,O=C(O)C1C2CCC(C2)C1C(=O)N1CCCC1,0,0.22866556,17458 -168512,Cc1nnc(N2C(=O)c3ccc(Br)cc3C2=O)s1,0,0.50152165,4060 -168597,CS(=O)(=O)N1CCN(CC(=O)NC2CCCC2)CC1,0,0.23440666,16980 -168600,O=C(NCCc1cnc[nH]1)c1cccs1,0,0.28882954,12872 -168601,CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1,0,0.1538502,24208 -168660,c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,0,0.20003057,20010 -168671,Nc1cc(=O)[nH]c(=O)n1CCCc1ccccc1,0,0.1903531,20919 -168674,Cc1cc(=O)n2[nH]c(Nc3cccc(Cl)c3)nc2n1,0,0.39466575,7373 -168676,Cc1csc(NC(C)c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCOCCO)n1,0,0.22737814,17567 -168740,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccncc1,0,0.16841306,22866 -168741,Cc1ccc(Cn2c(C(C)Nc3nc(C)cs3)nc3cc(Cl)c(Cl)cc32)cc1,0,0.5202595,3645 -168742,CN1CCC(CNC(=O)Nc2ccccc2)(c2ccccc2)CC1,0,0.28725883,12989 -168764,CC12CCC(C(=O)OC3CCCCC3)(OC1=O)C2(C)C,0,0.24433346,16163 -168779,CN(C)C(=O)Cn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21,0,0.26543158,14593 -168803,COc1cccc2cc(C(=O)NC3CC4CCC3C4)oc12,0,0.21311417,18822 -168826,O=C(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F,0,0.44614857,5620 -168828,CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,0,0.2371331,16736 -168829,OCC1(CO)COC(CCc2ccccc2)=N1,0,0.25430435,15437 -168863,O=C(CCc1ccccc1)NNC(=O)CCc1ccccc1,0,0.20218699,19801 -168880,COc1ccc(CCNC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1,0,0.23599283,16841 -168883,COc1ccccc1CC(=O)NC12CC3CC(CC(C3)C1)C2,0,0.25810665,15161 -168884,O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NCC1CCCO1,0,0.17125149,22626 -168928,O=C(/C=C/c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1)c1ccccc1,0,0.41901734,6434 -168931,COC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)NCc1cccc(OC)c1,0,0.13871779,25491 -168939,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1-c1ccccc1,0,0.3364943,10028 -168954,COc1ccc(CCNCc2ccsc2)cc1OC,0,0.20153068,19873 -168977,O=C(CCC(=O)NC1CCCCC1)Nc1cccnc1,0,0.17420672,22358 -168989,S=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,0,0.3843293,7807 -169021,CCOC(=O)C1CCN(C(=O)CCC(=O)NCCc2ccc(Cl)cc2)CC1,0,0.097947374,28109 -169067,O=C(CCCc1ccccc1)NCCCc1ccccc1,0,0.21172455,18955 -169088,Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,0,0.4797782,4663 -169104,S=C(NCCc1ccccc1)NCCc1cnc[nH]1,0,0.338795,9897 -169113,O=C(c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1,0,0.066426486,29176 -169123,O=C(Nc1ccccn1)c1ccc(-c2ccccc2)cc1,0,0.47034895,4921 -169126,O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCC1,0,0.20681773,19369 -169130,S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccnc1,0,0.3877345,7676 -169162,O=C1C(=O)N(CCCc2ccccc2)c2ccccc21,0,0.60563415,2061 -169197,O=C(CCC1CCCCC1)NCc1cccnc1,0,0.20576115,19467 -169256,Cc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1,0,0.44503704,5655 -169268,CC1=C(C)C(=O)N(C(C)CCc2ccccc2)C1=O,0,0.27193972,14104 -169292,O=C(CCCc1ccccc1)NCc1ccc2c(c1)OCO2,0,0.22125497,18103 -169300,COc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)cc1,0,0.7045416,894 -169306,O=c1[nH]n(Cc2ccccc2)c2ccccc12,0,0.25837877,15132 -169322,O=C(NCCCCCCNC(=O)c1ccncc1)c1ccncc1,0,0.19350603,20621 -169355,O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCc1ccccc1,0,0.27531686,13864 -169441,O=C(CCC(=O)N1CCc2ccccc2C1)NCCc1ccc(Cl)cc1,0,0.16072752,23562 -169444,CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3[nH]2)cc1,0,0.5122072,3818 -169451,O=S(=O)(CCN1CCOCC1)c1ccc(Oc2ccc(S(=O)(=O)CCN3CCOCC3)cc2)cc1,0,0.23673163,16775 -169452,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc2ccccc2c1,0,0.53575087,3300 -169463,O=c1[nH]c(-c2ccccc2)nn1-c1ccc(Br)cc1Br,0,0.49503362,4231 -169468,Cn1c(SCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3,0,0.29932353,12196 -169470,c1ccc(CCCc2nc(-c3cccnc3)no2)cc1,0,0.18079858,21778 -169478,O=[N+]([O-])c1cc([N+](=O)[O-])c(OC2CCCCC2O)c([N+](=O)[O-])c1,0,0.41722503,6512 -169498,c1ccc(C2CC(c3ccccc3)C(c3ccccc3)N2)cc1,0,0.28656992,13050 -169531,O=C(O)c1ccc(CN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1,0,0.3283499,10465 -169534,O=C(CCCCCCC(=O)NCc1ccccc1)NCc1ccccc1,0,0.22802076,17513 -169540,Cn1ccnc1C(O)c1cccc(OCc2ccccc2)c1,0,0.248094,15886 -169593,O=C(O)C1CCCCC1C(=O)Nc1ccc(OCc2ccccc2)cc1,0,0.1809195,21768 -169602,NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1,0,0.2378426,16689 -169614,CCNC(=S)NC(=NCc1cccnc1)Nc1nc(C)cc(C)n1,0,0.37107342,8355 -169640,O=C1C(c2ccccc2)NC(=S)N1C1CCCCC1,0,0.11505411,27152 -169660,CN(C(=O)c1cncc(Br)c1)C1C2CC3CC(C2)CC1C3,0,0.27064785,14196 -169662,CCCCN1C(=O)C(C)=C(C)C1OCCc1ccc(OC)c(OC)c1,0,0.36743706,8532 -169663,O=C(CCC1CCCCC1)NCCN1CCOCC1,0,0.22546223,17715 -169691,O=C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)NC1CCCCC1,0,0.2776443,13686 -169711,COc1cccc(CNC(=O)CCCC(=O)NC(C)CCc2ccccc2)c1,0,0.17743409,22084 -169737,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21,0,0.32511425,10643 -169764,COc1ccc(CC(=O)NCc2cccc(CNC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1OC,0,0.34231678,9712 -169786,COc1ccc2[nH]cc(CCNC(=O)CCC3CCCCC3)c2c1,0,0.2365283,16796 -169811,OC(CC#CCN1CCCCC1)(c1ccccc1)c1ccccc1,0,0.35653913,9066 -169830,CC(=O)C12OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C,0,0.20045713,19961 -169907,Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1,0,0.42368948,6273 -169932,CC(=O)Oc1ccc(C2(C)CC(C)(C)Oc3cc(OC(C)=O)ccc32)c(OC(C)=O)c1,0,0.2910099,12704 -169956,O=C(NCCc1c[nH]c2ccccc12)C1CCN(Cc2ccc(Br)cc2)CC1,0,0.30407974,11901 -169995,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2,0,0.26587042,14566 -170002,CCOc1ccc(S(=O)(=O)NCC2CCCO2)c2ccccc12,0,0.32983276,10367 -170018,O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1,0,0.14150421,25242 -170025,CCCc1ccc(-c2ccc(-c3noc(-c4ccncc4)n3)cc2)nc1,0,0.24189268,16348 -170056,CN1CCN(CCC(=O)N/N=C/c2ccccn2)CC1,0,0.34767827,9471 -170058,COc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1,0,0.27393022,13961 -170061,CN1CCCN(Cc2cccc3ccccc23)CC1,0,0.23651233,16801 -170065,O=C(NC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,0,0.17574626,22242 -170067,Cc1c(C(=O)Nc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1,0,0.6488059,1453 -170082,O=C(NC1CCCC1)c1cc(=O)[nH]c2ccccc12,0,0.2581041,15162 -170102,COc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1,0,0.33734044,9963 -170110,CCN1CCN(CC(=O)N/N=C/c2cc(Br)cs2)CC1,0,0.28497905,13160 -170170,COC(=O)/C=C1\N/C(=N/c2nc(C)c3cc(OC)ccc3n2)NC1=O,0,0.56655157,2727 -170173,Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1,0,0.46804678,4984 -170175,O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCCCC3,0,0.4179974,6480 -170228,S=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1,0,0.2075155,19316 -170245,CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCCC1,0,0.29601842,12379 -170250,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1,0,0.23038918,17305 -170269,S=C(NCCc1ccccc1)NCCN1CCOCC1,0,0.2919723,12628 -170353,O=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1,0,0.19667794,20296 -170367,S=c1[nH]c2cc(Cl)c3cccnc3c2o1,0,0.6448244,1501 -170369,Cc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1,0,0.63004917,1704 -170374,CN1CCN(C(=O)c2ccc(OCCOc3ccccc3)cc2)CC1,0,0.24005911,16492 -170396,Cc1ccc(COC(=O)NCc2cccnc2)cc1,0,0.21732776,18438 -170405,O=C(O)c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c1,0,0.12410407,26560 -170410,O=C(NCCCN1CCOCC1)C(c1ccccc1)c1ccccc1,0,0.19372214,20592 -170411,O=C(NCCc1ccccc1)C1CCN(Cc2cccc3ccccc23)CC1,0,0.22554323,17707 -170432,Cc1cc(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2[nH]1,0,0.54329956,3149 -170444,c1ccc2c(OCCCCN3CCCC3)cccc2c1,0,0.32314616,10774 -170490,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)CN2CCCCCC2)c1,0,0.09965183,28021 -170846,O=C(Nc1ccccn1)c1ccc(C(=O)Nc2ccccn2)cc1,0,0.33803505,9935 -171073,COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O,0,0.39746475,7269 -171109,Cc1[nH]c(=S)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1,0,0.6064471,2055 -171121,CN1CCN(C(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,0,0.37268946,8288 -171154,COc1ccc2oc(CS(=O)c3ccccc3)c(C(=O)O)c2c1,0,0.303261,11944 -171205,N#Cc1ccc(-c2ccc(OCC3CNC(=O)O3)cc2)cc1,0,0.47500134,4799 -171234,COc1ccc(COC(=O)N/N=C/c2cccs2)cc1,0,0.36765057,8518 -171257,Cc1ccc(S(=O)(=O)NCCCCCC(=O)NCCc2ccccc2)cc1,0,0.20837088,19259 -171272,Cc1cc(C)nc(Nc2cccc3ccccc23)n1,0,0.6051182,2070 -171287,S=C(NCc1ccccc1)Nc1nccs1,0,0.31849054,11059 -171356,COc1cc2c(cc1OC)C(C(=O)NC(C)c1ccccc1)CC(=O)N2,0,0.40015393,7157 -171414,Fc1ccc(CSc2nnc(-c3ccccn3)o2)cc1,0,0.38286626,7869 -171436,O=C(CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)NCCc1ccccc1,0,0.21665716,18490 -171439,O=C(Nc1cccnc1)OCc1ccccc1,0,0.23681444,16769 -171462,O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1,0,0.41246185,6690 -171472,O=c1oc(/C=C/c2ccc([N+](=O)[O-])s2)nc2ccccc12,0,0.88054067,75 -171489,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1cccs1,0,0.26715952,14470 -171547,C/C(O)=c1/c(=O)nc2cccc3c2=c1c1ccccc1c3=O,0,0.6328282,1669 -171562,Cc1cc(=O)oc2cc(OCC(O)Cn3ccnc3)ccc12,0,0.28914094,12851 -171632,O=C(O)c1cccc2c1C(=O)N(C1CCCC1)C2,0,0.10901413,27522 -171672,Cn1c(=O)n(CCc2ccccc2)c2ccccc21,0,0.34034735,9834 -171771,c1ccc(Cn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1,0,0.21939057,18259 -171801,O=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O,0,0.0839722,28693 -171856,c1ccc2cc(Cn3ccnc3)ccc2c1,0,0.31607074,11188 -171863,O=C(Nc1ccccc1)OCCCCCOC(=O)Nc1ccccc1,0,0.24880376,15832 -171884,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CSC1CCCCO1)C(=O)NN,0,0.21389446,18748 -171901,O=C(Nc1ccncc1)OCc1ccccc1,0,0.23364525,17032 -171908,CCn1c(CNC(=O)c2cccnc2)cc2ccccc21,0,0.20348747,19672 -171914,CC(C)(CCC(=S)N1CCOCC1)C1CCCCC1,0,0.224362,17809 -171933,Cc1cc(-c2ccccc2)c2ccc(NC(=O)C(C)(C)C)nc2n1,0,0.5869613,2349 -171957,Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2nccnc2c1,0,0.47802988,4715 -172016,Cc1ccc(-c2ocnc2C(=O)Nc2nc(C)cs2)cc1,0,0.31396875,11308 -172029,CCOc1ccc(C(=O)NCC2CCN(CC3CCCCC3)CC2)cc1,0,0.22755402,17550 -172069,COc1ccc(OCc2cc(=O)[nH]c3ccccc23)cc1,0,0.42104742,6372 -172094,COc1ccc2c([N+](=O)[O-])c(N3CCCC3)[nH]c2c1,0,0.49294657,4297 -172120,CSc1nsc(NC(=O)OCc2ccc(Cl)cc2)n1,0,0.32903507,10418 -172126,CC(C)OC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0,0.17129111,22623 -172134,CCOc1ccc(Cc2c(C)[nH]c3ccc(C(=O)O)cc3c2=S)cc1,0,0.5641556,2770 -172165,O=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O,0,0.37812147,8062 -172181,NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1,0,0.3334121,10181 -172185,O=Cc1c(NCCN2CCOCC2)c2ccccc2[nH]c1=O,0,0.3737331,8251 -172238,O=C(NCCC1CCCC1)c1cccs1,0,0.28619274,13080 -172241,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCCCC2)cc1,0,0.2340909,17004 -172254,O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(C(=O)O)cc1,0,0.1708176,22663 -172292,CN(C)N=Nc1ccc(S(=O)(=O)NC(=O)Cc2ccccc2)cc1,0,0.34103376,9791 -172295,CCOC(=O)c1[nH]c(=O)[nH]c1CNc1ccccc1C#N,0,0.38591486,7737 -172332,O=Cc1c(NCCN2CCCC2)c2ccccc2[nH]c1=O,0,0.3737331,8252 -172336,O=c1[nH]c2ccccc2nc1NCc1ccccc1,0,0.33512577,10092 -172355,O=C(N1CCOCC1)N1CCc2ccccc21,0,0.152849,24289 -172374,Cc1cc(=O)oc2cc3oc(=O)cc(C)c3cc12,0,0.62342954,1796 -172441,O=S(=O)(N1CCOCC1)N1CCOCC1,0,0.29096967,12712 -172480,ClC1(Cl)CC1CSc1nnc(-c2ccncc2)o1,0,0.09245966,28363 -172497,O=Cc1c(NC2CCCCC2)c2ccccc2[nH]c1=O,0,0.5690724,2682 -172509,c1ccc(COCC2CCNCC2)cc1,0,0.25201017,15598 -172540,CS(=O)(=O)N(CCCC(=O)N1CCCCCC1)c1cccc(Cl)c1,0,0.14091721,25299 -172603,CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0,0.13474639,25787 -172646,CC1=C(n2ccnc2)CCC1=O,0,0.19607311,20365 -172666,O=C(O)c1cccc(-c2ccc3c(c2)OCO3)c1,0,0.19102164,20854 -172673,c1ccc2c(c1)CC(CN1CCNCC1)O2,0,0.13811855,25532 -172674,CN1CC(C#N)C2(O)c3ccccc3CCC2C1,0,0.21551348,18601 -172681,O=S(=O)(c1ccc2ccccc2c1)N1CCc2ccccc21,0,0.5344764,3316 -172751,C1CN(CCN2CCOCC2)CCN1,0,0.28371504,13263 -172808,CN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc2ccccc2c1,0,0.17082761,22662 -172865,Cn1ccnc1-c1ccc(-c2nccn2C)cc1,0,0.3332882,10191 -172935,CCn1c(N2CCN(C(=O)c3ccco3)CC2)nc2ccccc21,0,0.24418329,16182 -172947,CCOc1ccc(N(CC(=O)N2CCN(C(=O)CN(c3ccc(OCC)cc3)S(C)(=O)=O)CC2)S(C)(=O)=O)cc1,0,0.19950463,20054 -172957,Cc1nc(N/N=C\c2ccc3c(c2)OCO3)sc1C,0,0.6250288,1764 -173055,COc1cc(C(=O)N2C(=O)CCC2=O)cc(OC)c1OC,0,0.23345126,17053 -173166,Cc1cc(=O)[nH]c(N2CCCNCC2)n1,0,0.22868155,17455 -173196,Cc1ccc(C(=O)Nc2cccc(NC(=O)CN3CCCCC3)c2)cc1,0,0.083839625,28697 -173216,O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12,0,0.7976818,290 -173243,O=c1nc(N2CCCC2)nc(N2CCCC2)[nH]1,0,0.26653203,14518 -173273,O=C(CCN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1,0,0.25693733,15253 -173298,O=C(NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1,0,0.34780762,9463 -173336,Cc1ccccc1-c1nc2cc(NC(=O)C3CC3)ccc2o1,0,0.4573048,5292 -173348,S=c1[nH]c2ccccc2cc1Cc1ccccc1,0,0.47772008,4726 -173360,O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccncc1,0,0.16405345,23244 -173375,O=C1C2CCCCC2C(=O)N1c1nccs1,0,0.11737036,26992 -173387,O=C(Nc1ccccc1-c1ccccc1)c1ccc(=O)[nH]n1,0,0.4172325,6511 -173403,CC(C)CC(=O)N(c1nnc(-c2cccnc2)s1)C1CCCC1,0,0.1824988,21626 -173420,CN(Cc1ccccc1)C(=O)CN1CCCC1=O,0,0.11238433,27329 -173479,CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,0.17586963,22226 -173481,Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2ccccc2)cc1,0,0.48230907,4588 -173530,COc1ccc(-c2ccccc2)cc1NC(=O)c1cccs1,0,0.4848626,4518 -173648,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)CCC3)C1,0,0.20349732,19670 -173712,COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CC(C)O2,0,0.2162609,18528 -173790,COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Nc1ccc(F)cc1,0,0.5048524,3988 -173794,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)o1,0,0.27590367,13817 -173814,CC(=O)c1ccc(OCCCCCCCOc2ccc(C(C)=O)cc2)cc1,0,0.2921211,12620 -173828,O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)CCC2,0,0.2030925,19717 -173870,O=C(NCCCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,0,0.12924157,26181 -173976,CC1CCCCN1CCCNc1c(C=O)c(=O)[nH]c2ccccc12,0,0.44534114,5643 -174008,CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1,0,0.43798602,5846 -174069,Cc1cc2[nH]c(=O)cc(-c3ccccc3)n2n1,0,0.26580763,14570 -174071,NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1,0,0.4266237,6171 -174094,O=C1CN(Cc2ccccc2)CC(=O)N1,0,0.20998533,19128 -174105,S=c1nc[nH]c2c1cnn2Cc1ccccc1,0,0.2820477,13387 -174157,O=C1C=C(N2CCOCC2)c2ccccc2C1=O,1,0.24692234,15982 -174218,O=C1OC/C(=C(/O)c2ccc(Cl)cc2)C1=O,0,0.2834366,13288 -174246,O=C(C(=O)N1CCCCCC1)c1c[nH]c2ccccc12,0,0.21319295,18807 -174258,O=C(Nc1c[nH]c2c(Cl)cccc2c1=O)N1CCN(c2ccccn2)CC1,0,0.46358153,5107 -174314,O=C(Nc1ccc2cccnc2c1)c1ccc(Br)cc1,0,0.53058493,3399 -174362,CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(N)=O,0,0.091690734,28398 -174404,Cc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C,0,0.6143553,1934 -174413,CN1CCN(CCCNc2c(C=O)c(=O)[nH]c3ccccc23)CC1,0,0.40338984,7032 -174485,O=C(CN1CCCC1)N/N=C/c1c(O)ccc2ccccc12,0,0.74114263,624 -174492,Cc1nc2c(cc1NC(=O)c1ccccc1)nc(C)n2Cc1ccccc1,0,0.38529938,7763 -174507,O=C(O)C1(c2ccccc2)CCC(Nc2ccccc2)C1,0,0.33386382,10155 -174582,O=C1C2C3CCC(C3)C2C(=O)N1c1ccc2ccccc2c1,0,0.27218044,14090 -174590,CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2ccc(C)nc21,0,0.2734183,14001 -174646,O=C(CC(=O)c1ccccc1)Nc1ccccn1,0,0.25461677,15415 -174675,Cc1ccc(CCC(=O)NCc2ccccc2)o1,0,0.4241182,6260 -174685,O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCCCC2)cc1,0,0.269387,14288 -174757,O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1,0,0.123426735,26608 -174759,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1,0,0.66140074,1314 -174774,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCC1,0,0.2851523,13150 -174784,O=C(NC1C2CCCC1CN(C1CC1)C2)c1ccc(Cl)cc1,0,0.30631086,11756 -174882,NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1,0,0.1737876,22398 -174902,O=C(Nc1nnc(Cc2ccccc2)s1)C1CCC1,0,0.19723618,20247 -174919,CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccs1,0,0.29023597,12757 -174926,O=C(O)C1CCC(c2ccc(-c3ccccc3)cc2)CC1,0,0.35048717,9346 -174960,CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1,0,0.3556512,9108 -174979,O=S1(=O)N=C(N/N=C/c2cccs2)c2ccccc21,0,0.6001618,2145 -175032,CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)CC1=NCc1ccccc1,0,0.20874543,19224 -175042,Cc1nc2ccc(C(=O)Nc3ccc4nc[nH]c4c3)cc2[nH]1,0,0.6925607,1005 -175088,CC1(C)Cc2ccccc2C(=NC(Cc2c[nH]c3ccccc23)C(=O)O)N1,0,0.46386603,5095 -175120,O=c1ccc2c([nH]1)CCCCCCCCCC2,0,0.2772314,13721 -175224,O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1,0,0.15061039,24492 -175315,Cc1oc(CSCCSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O,0,0.18673523,21253 -175356,O=C1CCCN1c1ccc(N2CCCC2=O)cc1,0,0.2004846,19959 -175366,O=C1C2CCCN2C(=S)N1C1CCCCC1,0,0.25660035,15278 -175383,CC1(C)Cc2ccccc2C(=NC(Cc2ccccc2)C(=O)O)N1,0,0.29448935,12479 -175419,O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21,0,0.36647907,8578 -175487,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc2ccccc12,0,0.25743338,15211 -175489,Cc1nc2ccc(OC(=O)c3ccccc3)cc2s1,0,0.3297479,10376 -175492,O=C1C=C(Nc2cccc3cccnc23)c2ccccc2C1=O,1,0.9185947,41 -175511,CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2,0,0.3306526,10328 -175521,CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)NC(=O)c3ccccc32)cc1,0,0.50734425,3924 -175589,CCCN1C2CCCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2,0,0.30518484,11831 -175679,CC(=O)c1c(Cl)nc2cccc3c2c1-c1ccccc1C3=O,0,0.7945169,308 -175693,O=C(NCC(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1,0,0.18430524,21466 -175731,Nc1ccccc1SCC(=O)Nc1cccc2ccccc12,0,0.35614216,9088 -175752,CCC(/C=C1\Oc2ccc(OC)cc2N1C)=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-],0,0.70950824,853 -175806,c1cnc2ccc(-c3ccc4ncccc4c3)cc2c1,0,0.6970195,961 -175837,Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1,0,0.2630286,14765 -175859,CCN(CC)CCCN(C(=O)c1ccc(CN2CCOCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1,0,0.0948826,28255 -175903,CCOc1nc(NC2CCCC2)nc(N2CCC(C)CC2)n1,0,0.20293033,19728 -175910,O=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCOCC1,0,0.38198605,7899 -175939,CC(=O)N1CCN(c2ccc(NCc3cccc4ccccc34)cc2)CC1,0,0.33507136,10096 -175960,O=C(OCN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1,0,0.6417331,1542 -176047,Cc1c(NC(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c(=O)n(-c2ccccc2)n1C,0,0.33408314,10142 -176052,COc1ccccc1OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc1ccccc1OC,0,0.12599993,26405 -176054,O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)o1,0,0.5902691,2295 -176091,COc1ccc(CCNS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1OC,0,0.11366673,27252 -176141,CCCCCCC(CC(=O)NCc1cccnc1)CC(=O)NCc1cccnc1,0,0.09445857,28275 -176148,O=c1c2c([nH]c3ccccc13)CCC2,0,0.36376423,8722 -176278,O=c1[nH]c(O)c(/C=C2\C=Nc3ccc(OCc4ccccc4)cc32)c(=O)[nH]1,1,0.6092459,2013 -176291,CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,0,0.40783224,6864 -176333,c1cc(CNCCc2ccc3c(c2)OCO3)ccn1,0,0.16810687,22893 -176401,C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc2ccccc2c1,0,0.4447377,5663 -176407,NNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,0,0.4756096,4774 -176413,CC1(C)CC(NC(=O)C(c2ccccc2)c2ccccc2)CC(C)(C)N1,0,0.22807303,17507 -176420,CC1=C(C/C(C)=C/c2ccccc2)/C(=C/CO)[C@H](O)[C@](C)(O)C12CC2,0,0.6143467,1935 -176422,CC1=C(C/C(C)=C/c2ccccc2)/C(=C/CO)[C@@H]2OC(=O)O[C@]2(C)C12CC2,0,0.6231144,1801 -176424,CC1(C)NC(=O)[C@H]2CCCN21,0,0.20230138,19795 -176427,C[C@H](NC(=O)CCC1CCC(=O)N1)c1ccccc1,0,0.13789876,25551 -176433,CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)[C@]1(C)O,0,0.34070262,9812 -176451,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc21,0,0.26391953,14701 -176453,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc21,0,0.25072378,15691 -176457,O=C1Nc2cc(Cl)ccc2Nc2cscc21,0,0.5987169,2163 -176459,Cn1c(=O)c(N=O)c(N)n(Cc2ccccc2)c1=S,0,0.42521334,6225 -176461,CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(C)(C)CC2=O,0,0.22302972,17928 -176463,COC(=O)c1scc2c(=O)cc(C(F)(F)F)[nH]c12,0,0.29052863,12735 -176467,COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)c(F)cc1OCc1ccccc1,0,0.6492561,1448 -176469,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1,0,0.3689078,8461 -176471,COc1cccc(C2=CC(=O)CC(C)(C)C2)n1,0,0.11397111,27231 -176473,CC1(C)CC(=O)C=C(c2cccs2)C1,0,0.13900134,25467 -176480,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,0,0.43118155,6042 -176481,Cc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,1,0.6507654,1433 -176499,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.328913,10428 -176501,N#Cc1c(N)n[nH]c1Cc1cccc2ccccc12,0,0.48132792,4625 -176504,CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)C(=O)N21,0,0.21653475,18500 -176515,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.32670754,10558 -176527,COc1ccc(C2(c3cccc(O)c3OC)CCN(C(C)=O)CC2)cc1O,0,0.54481405,3113 -176554,CC1=C(N2CCN(c3ncccn3)CC2)CCC1=O,0,0.22250289,17976 -176559,OCCNc1nc(Nc2cc(Cl)ccc2OC2CCCC2)nc(N2CCCC2)n1,0,0.44975948,5515 -176562,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1,0,0.2595603,15047 -176567,CN(CC#CCN1CCCC1)C(=O)c1cccc(Cl)c1,0,0.18867272,21055 -176571,O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.34846565,9429 -176574,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1,0,0.36575893,8611 -176575,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1,0,0.27862933,13612 -176577,O=C1c2ccccc2S(=O)(=O)c2cc(N3CCC(C(=O)N4CCCCC4)CC3)ccc21,0,0.39724746,7275 -176583,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.3642404,8689 -176586,O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.24747346,15937 -176587,O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.2151821,18629 -176589,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)ccc21,0,0.2752837,13873 -176590,CN1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1,0,0.5777218,2524 -176592,O=C1C=C(N2CCOCC2)CO1,0,0.22876069,17450 -176594,O=C(NC1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.37103364,8356 -176598,O=C1c2ccccc2S(=O)(=O)c2cc(N3CCC4(CC3)OCCO4)ccc21,0,0.571478,2647 -176601,CSc1ncc(CNc2cc([N+](=O)[O-])ccc2C)c(N)n1,0,0.41284576,6673 -176608,COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(C)CCC231,0,0.17192471,22563 -176609,COc1ccc(CC2NCCC3=CC(=O)CCC32)cc1O,0,0.36169228,8840 -176616,COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1,0,0.442515,5726 -176625,COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc12,0,0.40486887,6981 -176668,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4c(Cl)cncc4Cl)CC3)ccc21,0,0.3618006,8835 -176671,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc21,0,0.28157866,13418 -176672,O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(C(=O)N4CCCCC4)CC3)ccc21,0,0.26269287,14800 -176673,O=C(Nc1ccncc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.25805432,15168 -176674,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,1,0.65254766,1408 -176686,Cc1noc(C)c1-c1ccc2nc[nH]c(=O)c2c1,0,0.5117239,3826 -176688,O=C1c2ccccc2S(=O)(=O)c2cc(N3CCN(c4ccccn4)CC3)ccc21,0,0.6838313,1103 -176689,O=C1c2ccccc2S(=O)(=O)c2cc(N3CCN(C(=O)c4ccccc4)CC3)ccc21,0,0.4946349,4246 -176692,O=C(NCC1CCCO1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,0,0.27782315,13671 -176717,c1coc(CNc2nc3ccccc3s2)c1,0,0.40005195,7161 -176724,COc1ccc(CCC(=O)NCCc2cnc[nH]2)cc1,0,0.16183114,23444 -176740,Cc1ccccc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12,0,0.2578263,15182 -176759,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NC2CC2)SC1(C)C,0,0.12669018,26357 -176794,CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C,0,0.2618712,14870 -176807,CC1Cc2c([nH]c3ccccc23)C2c3ccccc3CN12,0,0.42459527,6243 -176829,O=C([C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21)N1CCN(c2ccccc2)CC1,0,0.14532873,24945 -176853,C=C1CCN([C@@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21,0,0.08771021,28546 -176857,COc1ccc(CCn2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)cc1OC,0,0.5366194,3285 -176863,CC1CC(C)CN(CCOc2cccc3ccccc23)C1,0,0.23061316,17287 -176870,O=c1cccc2n1C[C@@H]1C[C@@H]2CN(CC(O)c2ccc([N+](=O)[O-])cc2)C1,0,0.16243413,23387 -176873,Nc1nc(NC2CCCCC2)nc(NCCO)c1[N+](=O)[O-],0,0.35851327,8978 -176877,O=C(CNC(=O)c1cccnc1)N/N=C/c1cccnc1,0,0.083673425,28701 -176889,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21,0,0.177714,22062 -176891,C=C1CCN([C@@H](CC(C)C)C(=O)N2CCCC2)S(=O)(=O)c2ccccc21,0,0.13367172,25866 -176908,COc1ccc([C@H]2/C=C\CN(C(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)CC(=O)N2Cc2ccc(F)cc2)cc1,0,0.11335376,27261 -176928,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCC1CCCCC1,0,0.09767853,28125 -176948,C[C@]1(CO)CCC[C@@]2(C)C1CC[C@@H](CO)[C@@H]2CCc1ccoc1,0,0.12946841,26166 -176955,C=C1CCN([C@@H](Cc2ccccc2)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21,0,0.07723116,28916 -176987,Clc1nnc(Cl)c2c1ncn2Cc1ccccc1,0,0.3541454,9199 -176989,COc1cc2cc(C(=O)N3CCOCC3)cc(-c3ccc(C)cc3)c2cc1OC,0,0.45269912,5438 -176990,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCCCc3ccccc3)c2)OC1(C)C,0,0.50889134,3891 -176991,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C,0,0.52026075,3644 -176994,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)Nc2ccc(OC)cc2)SC1(C)C,0,0.17498796,22302 -176995,CC1(C)S[C@@H]2C(C(=O)OCc3ccccc3)NC(=O)N2C1C(=O)OCc1ccccc1,0,0.12869449,26221 -176996,O=C(Nc1nccs1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.27707428,13743 -176997,O=C(NC1CCCCC1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21,0,0.1744289,22340 -176998,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)[C@H]2C1=O,0,0.19632263,20334 -177007,CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CC1,0,0.1902004,20936 -177022,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(-c4ccccc4)cc3)c(C(=O)NCCc3ccccc3)c2)OC1(C)C,0,0.4962332,4195 -177031,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(-c4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.48714492,4468 -177074,CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0,0.21313159,18821 -177075,COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O,0,0.2447659,16137 -177079,CC1(C)C(C=C(Cl)Cl)C1C(=O)NC(O)C(=O)c1ccccc1,0,0.20634656,19415 -177125,Cn1c(=O)c2c(nc(NCC3CCCC(CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,1,0.1498491,24563 -177160,C=C1CCN([C@@H](CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21,0,0.16109607,23521 -177165,C=C1CCN([C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21,0,0.24844682,15861 -177167,C=C1CCN([C@@H](CC(C)C)C(=O)NN2CCOCC2)S(=O)(=O)c2ccccc21,0,0.12451661,26521 -177169,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C,0,0.511179,3837 -177174,C=C1CCN([C@@H](Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc21,0,0.24815483,15881 -177203,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21,0,0.21884748,18315 -177213,COC(=O)C1N[C@@H]([C@@H](NC(=O)COc2ccccc2)C(=O)NCc2ccsc2)SC1(C)C,0,0.15407375,24185 -177215,CC(C)N(C(=O)Cn1c(-c2cccnc2)ccc(C#N)c1=O)C(C)C,0,0.26895994,14318 -177220,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)NCc3ccc(OC)cc3)[C@H]2C1=O,0,0.21837172,18353 -177221,O=C(NCCc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.14073087,25313 -177222,O=C(NC1CCCCC1)[C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21,0,0.21147415,18975 -177224,COc1ccc(CNC(=O)[C@@H]2CC=C[C@@H]3CCN(C4CC4)C(=O)[C@@H]32)cc1,0,0.15966764,23656 -177225,CCCCNC(=O)[C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21,0,0.15071625,24480 -177230,O=C([C@@H]1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@@H]21)N1CCN(c2ccccc2)CC1,0,0.15003532,24547 -177231,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCOCC3)[C@H]2C1=O,0,0.10199335,27905 -177242,CC(=O)C12CCCCC1CC1[C@@H]3CC(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]12C,0,0.09510639,28242 -177267,CCCCCCCCCNC(=O)[C@H](NC(=O)COc1ccccc1)[C@@H]1NC(C(=O)OC)C(C)(C)S1,0,0.19539846,20434 -177269,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc1ccccc1,0,0.14775743,24738 -177313,O=C(CNC(=O)OCc1ccccc1)NC1CCCCNC1=O,0,0.123493746,26605 -177325,OC1(c2cccc(C(F)(F)F)c2)CCN(CCN2CCCCC2)CC1,0,0.2666563,14510 -177331,NC(=O)C1CCCc2c1n(Cc1ccccc1)c1ccccc21,0,0.3755873,8172 -177339,O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,0,0.09230267,28369 -177343,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1,0,0.09456553,28271 -177346,COc1ccc(CNC(=O)[C@@H]2CC=C[C@@H]3CCN(C4CCCCC4)C(=O)[C@@H]32)cc1,0,0.15966764,23657 -177348,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3nccs3)[C@H]2C1=O,0,0.2230969,17924 -177350,CCCCN1CC[C@H]2C=CC[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1=O,0,0.17620514,22195 -177367,O=C1C(Cc2cnc[nH]2)NC(=S)N1c1ccccc1,0,0.24021356,16481 -177399,CCCCCC1CC(COc2ccccc2)OC1=O,0,0.20191759,19831 -177414,Nc1nc(Cl)nc2ncn(Cc3ccccc3)c12,0,0.41008106,6768 -177453,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C,0,0.44389835,5690 -177502,CC1(C)Cc2ccccc2C(C(=O)c2ccccc2)=N1,0,0.46125567,5188 -177511,CCN(CC)CCNC(=O)C(Oc1ccccc1)Oc1ccccc1,0,0.30784577,11662 -177524,O=C1NNC(=O)C1c1ccccc1,0,0.28280982,13337 -177525,O=C1Nc2cccnc2N(C(=O)CCl)c2ccccc21,1,0.81767017,220 -177527,O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)O,0,0.27776673,13678 -177540,C/C(=N\NC(=O)CNC(=O)C1COc2ccccc2O1)c1ccco1,0,0.1436514,25081 -177551,O=c1oc(Cc2ccccc2)nc2ccccc12,0,0.29042223,12746 -177583,C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccco1,0,0.33839718,9916 -177631,Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc1,0,0.19399014,20568 -177640,C[C@]12C=CC(=O)C=C1C=C[C@@H]1C2CC[C@]2(C)C(=O)CCC12,0,0.5354501,3305 -177642,S=C(NCC1(c2ccccc2)CCCC1)Nc1ccccc1,0,0.49002773,4398 -177662,CC1Cn2c(nc3sc4c(c3c2=O)CC(C)(C)OC4)N1CCO,0,0.33152518,10297 -177665,C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/O,0,0.25520986,15370 -177675,C/C1=C\CCC2C(/C=C(\C)CC1)OC(=O)C2CN1CCCCC1,1,0.15195814,24374 -177677,CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,0,0.2034977,19669 -177682,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,0,0.14655663,24842 -177684,CCN(CC)CCNCC1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,0,0.1557838,24015 -177685,O=C(CCn1c(=O)oc2ccc(Cl)cc21)N1CCN(Cc2ccccc2)CC1,0,0.22265536,17960 -177716,COc1cc(Cc2cc(N)nc(N)n2)cc(OC)c1OC,0,0.63633364,1612 -177719,C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)/C(=N\NC(N)=S)CCC12,0,0.5001024,4103 -177724,C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21,1,0.15888076,23724 -177728,C[C@@H]1CCCCCCCCCCC1=O,0,0.2734868,13993 -177733,CN1C(=O)C(Cc2cnc[nH]2)NC1=S,0,0.12547567,26446 -177749,O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@@H]2CCCC[C@@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1,1,0.83906555,162 -177784,Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12,0,0.5786389,2502 -177802,C[C@]12CCC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@]21CCO1,0,0.29188266,12634 -177868,CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C,0,0.18780027,21141 -177875,N#Cc1c(-c2ccncc2)cc(-c2ccc(F)cc2)nc1N,0,0.7564982,523 -177883,Cc1cc(C)n(C(=O)N(c2ccccc2)c2ccccc2)n1,0,0.36087126,8860 -177902,C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43/C=N/O)C1(O)CCC2C1=CC(=O)OC1,1,0.7047306,891 -177921,Cc1nc(N)c(C#N)c(-c2cccnc2)c1-c1ccccc1,0,0.78143513,377 -177929,COc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1,0,0.29978928,12171 -177939,O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1F,0,0.41762313,6494 -177940,CC(=O)N[C@H]1[C@H](Oc2ccc3c(c2)CCC2C3CC[C@]3(C)C(=O)CCC23)O[C@H](CO)[C@@H](O)[C@@H]1O,0,0.57858855,2504 -177957,O=C(NC1CCCc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O,0,0.20983084,19138 -177962,COc1ccc(-c2nc3ccccc3c(=O)n2CCc2ccc(O)cc2)cc1,0,0.5479072,3047 -177988,COc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1,0,0.7174557,790 -178011,COC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)CCc1ccccc1,0,0.18813486,21106 -178033,c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1,0,0.39210898,7471 -178086,Oc1ccc(C2C[C@H]3CC[C@@H]2C3)cc1O,0,0.17111264,22641 -178091,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)[C@@]12C,0,0.15068892,24483 -178144,O=C1C2C3CCC(CC3)C2C(=O)N1c1ccccc1,0,0.1440606,25045 -178145,CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12,0,0.3633488,8756 -178166,COC(=O)c1nc(NNC(=O)c2ccccc2)sc1-c1ccccc1,0,0.57089484,2656 -178192,c1cc(SSc2ccncc2)ccn1,0,0.28675795,13033 -178202,CC(c1nc2ccccc2n1Cc1ccccc1)N1CCCCC1,0,0.33559394,10073 -178221,CCC(C)[C@@H]1NC(=O)N(CCCN2CCCC2=O)C1=O,0,0.1550625,24086 -178247,c1ccc(-c2ccc3sccc3n2)cc1,0,0.546988,3070 -178248,CSCCC(NC(=O)OCc1ccccc1)C(=O)NCc1cccnc1,0,0.12989329,26136 -178276,C=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)c1ccccc1)CN2,0,0.08700838,28576 -178282,CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCCC1CO,0,0.08014642,28826 -178312,c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1,0,0.7490753,565 -178313,COc1cc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc(OC)c1OC,0,0.20569308,19473 -178340,O=CN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1,0,0.6333615,1657 -178363,CC(Cc1ccccc1)NCCC(=O)NC(C)Cc1ccccc1,0,0.34111348,9783 -178385,c1ccc(-c2nc(C3CCCCC3)c3sccc3n2)cc1,0,0.2093434,19180 -178388,C=CCN(CC(=O)c1sc(C(=O)OCC)nc1C)c1cccc(Br)c1,0,0.25893763,15094 -178412,O=C(Cc1ccon1)c1ccc(O)cc1O,0,0.39275014,7442 -178419,O=C(Nc1ncccn1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1,0,0.31189403,11431 -178446,COc1ccc(CCNc2cc(C)[nH]c(=O)c2)cc1OC,0,0.2684073,14359 -178451,COc1cc2c(cc1OC)C(C)N(CCN1C(=O)c3ccccc3C1=O)CC2,0,0.3991751,7192 -178457,OCCCNc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3,0,0.46311578,5123 -178492,Cn1c2c(c3ccccc31)CCN=C2c1ccccc1,0,0.52830786,3457 -178503,Cc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)c2cccc(C)c2n1,0,0.73275864,675 -178505,c1cncc(C2Nc3cccc4cccc(c34)N2)c1,0,0.44115248,5762 -178506,COc1ccccc1OCCCCn1ncc2ccc(OC)c(OC)c2c1=O,0,0.46354383,5108 -178525,O=C1Nc2ccccc2C(=O)N2C[C@@H](O)C[C@H]12,0,0.3814158,7923 -178546,CSc1ncc(Cl)c(C(=O)NCc2cccnc2)n1,0,0.2325647,17131 -178557,O=C(Oc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,0,0.2663295,14535 -178560,C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.26793057,14401 -178586,C(=N/N=C/c1ccccn1)\c1ccccn1,0,0.53094095,3393 -178591,O=C(CCc1ccccc1)NCC1(c2ccccc2)CCCC1,0,0.25749797,15208 -178592,COc1ccc(-n2nc(C)c3c(=O)c4c([nH]c32)CCCC4)cc1,0,0.27214524,14093 -178608,COc1ccc2[nH]c(C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1OC,0,0.48089078,4640 -178628,O=C(O)c1c(NC(=O)N2CCCC2)sc2c1CCCC2,0,0.09463728,28267 -178636,O=C(Cc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1,0,0.3870598,7702 -178675,O=C(O)c1c(NC(=O)N2CCOCC2)sc2c1CCCC2,0,0.052705392,29417 -178683,O=C1OCCN1c1c(-c2ccccc2)c(-c2cccs2)nc2c(-c3ccccc3)cccc12,0,0.82139385,206 -178729,CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0,0.38726035,7691 -178772,CCC(C)c1nc2ccsc2c(N2CCOC2=O)c1-c1ccccc1,0,0.61037385,1994 -178784,CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,0,0.57489306,2574 -178786,CCC(C)c1nc2c(c(N3CCC3=O)c1-c1ccccc1)CCCC2,0,0.3463199,9535 -178787,O=C1OCCN1c1c(-c2ccccc2)c(N2CCOCC2)nc2ccccc12,0,0.65693235,1358 -178792,COC(=O)[C@@H]1C[C@]2(C(=O)O)c3ccccc3N(OOSc3ccccc3)[C@@H]2N1C(=O)OC,0,0.14332472,25111 -178798,Cc1nc(C2CCCCC2)c(-c2ccccc2)c(N2CCOC2=O)c1C,0,0.37360638,8257 -178803,O=C(NCCCN1CCOCC1)c1onc(CSc2ccccn2)c1C(=O)NCCCN1CCOCC1,0,0.113345355,27262 -178822,COc1ccc(C(=O)c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1,0,0.71412355,815 -178825,Nc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1,0,0.3200799,10949 -178832,C=CCN(C/C(=N\O)c1sc(C(=O)OCC)nc1C)c1cccc(Br)c1,0,0.3273069,10529 -178836,COc1ccc(-c2c(C3=CCCCC3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1,0,0.59201896,2267 -178837,COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1,0,0.76774067,444 -178839,COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc(OC)nc4)cc23)cc1,0,0.74298865,606 -178852,c1ccc(-c2ccc3c(n2)CCCO3)cc1,0,0.37333477,8265 -178885,O=C(NCCc1cnc[nH]1)c1ccc(-c2ccccc2)cc1,0,0.39336458,7417 -178921,O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1,0,0.36841327,8487 -178923,O=C(c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1)N1CCOCC1,0,0.21777084,18403 -178926,CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O,0,0.10995063,27473 -178927,CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)CCc2c[nH]c3ccccc23)cc1,0,0.41780663,6488 -178928,O=C(O)c1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1,0,0.14701402,24808 -178932,COc1ccc(N2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1OC,0,0.3444393,9606 -178942,C[C@]12CCC(=O)CC1=CCC1C3CC=C(C#N)[C@@]3(C)CC[C@@]12O,0,0.4578105,5281 -178948,S=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccn2)CC1,0,0.36263672,8795 -178973,Cc1ccc(S(=O)(=O)N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1,0,0.36544695,8627 -178993,O=C1CC2(CCOCC2)Oc2ccc3ccccc3c21,0,0.4379751,5848 -179015,COc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc(OC)cc4)cc23)cc1,0,0.79674053,295 -179017,COc1ccc(-c2ccc3oc(-c4ccsc4)c(-c4ccc(OC)cc4)c3c2)cc1,0,0.7115493,839 -179074,Cc1cc(=O)oc2cc3c(cc12)OCO3,0,0.47514257,4794 -179075,O=C(Nc1cccc2ccccc12)NC(Cc1ccccc1)C(=O)O,0,0.22470461,17783 -179087,Clc1ccc(-c2nnc(NCCN3CCCC3)c3ccccc23)cc1,0,0.20743187,19322 -179092,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3C1CC[C@@H]2O,0,0.42663777,6169 -179093,C=C1C(=O)O[C@H]2C[C@]3(C)C([C@@H](OC(=O)/C(C)=C/C)[C@H]12)[C@](C)(O)CC[C@H]3O,0,0.3363493,10037 -179098,COc1ccc(C(=O)c2c(-c3ccsc3)oc3ccc(-c4ccc(OC)cc4)cc23)cc1,0,0.7276265,712 -179099,Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2-c2ccc(OC3CCCCO3)cc2)c1,0,0.7284511,700 -179106,COc1ccc(-c2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1,0,0.61492336,1927 -179108,O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12,0,0.8052515,259 -179114,COc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1,0,0.76259786,477 -179115,COc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1,0,0.75519985,534 -179122,COc1ccc(-c2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cn1,0,0.6137178,1945 -179124,c1cc(-c2cc3cc(N4CCOCC4)ccc3o2)cs1,0,0.3479817,9457 -179136,Cc1cccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)n1,0,0.39890385,7208 -179138,CCC(C)c1nc(C)c(C)c(N2CCOC2=O)c1-c1ccccc1,0,0.5604704,2827 -179162,COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC,1,0.7767262,397 -179163,O=[N+]([O-])c1ccc(C(O)CSC(=S)N2CCCCC2)cc1,0,0.2464981,16002 -179167,COc1ccc(N/C(=C2\CCCC2=O)C2CCCCC2)cc1,0,0.30352017,11930 -179174,Nc1nc(NCCc2ccccc2)nc(NCc2ccccc2)c1[N+](=O)[O-],0,0.55329865,2963 -179183,Clc1ccc(-c2cc(CN3CCOCC3)no2)cc1,0,0.26617128,14545 -179191,Fc1ccccc1N1CCN(Cc2cc(-c3ccccc3)on2)CC1,0,0.39265898,7451 -179212,O=C(Nc1cccc2[nH]ncc12)NS(=O)(=O)c1ccccc1,0,0.3566588,9061 -179227,CN1CC(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C1,0,0.24310386,16269 -179265,O=C1Nc2ccccc2C1c1ncc(C(F)(F)F)cc1Cl,0,0.3864731,7719 -179292,Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl,0,0.3324265,10241 -179294,Clc1ccc(-c2cc(CN3CCCCC3)no2)cc1Cl,0,0.3122282,11412 -179299,O=c1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)[nH]1,0,0.4521211,5460 -179325,Nc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1,1,0.755044,536 -179341,COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1,0,0.29616645,12374 -179359,COCc1cc(C)nc(NC2CC(C)(C)NC(C)(C)C2)c1C#N,0,0.36287403,8782 -179408,Cc1ncc(CO)c(CNc2ccc(Oc3ccccc3)cc2)c1O,0,0.6331467,1660 -179439,COCCn1c(-c2ccc(F)cc2)nc2cccnc21,0,0.27095798,14170 -179552,CSc1ncc(Cl)c(C(=O)Nc2cccnc2)n1,0,0.2434398,16237 -179581,Cc1cc(Cn2nnnc2-c2ccncc2)cc(C)c1O,0,0.3883563,7648 -179594,COc1ccc(CC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2O)cc1,0,0.54172784,3183 -179598,Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)OCc3ccccc3)ccc12,0,0.19908924,20093 -179600,S=C(Nc1cccnc1)N1CCc2ccccc21,0,0.29050404,12741 -179607,OC(CN1CCOCC1)Cn1cnc2ccccc21,0,0.12392453,26580 -179613,c1cc(-c2nnn(CCOCCn3nnc(-c4ccncc4)n3)n2)ccn1,0,0.1186741,26914 -179628,Nc1ccc(-c2c3ccccc3nc3ccccc23)cc1,0,0.7679109,443 -179643,Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O,0,0.64292246,1522 -179669,Cc1cccc(C)c1NC(=O)NC1CCc2ccccc21,0,0.45035723,5498 -179675,COC(=O)Cn1cc(S(=O)(=O)NCc2ccc(C)cc2)c2cc([N+](=O)[O-])ccc21,0,0.39234388,7465 -179692,Brc1ccc(-c2noc(-c3ccccn3)n2)o1,0,0.29812965,12268 -179726,O=C(COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1,0,0.14301783,25134 -179727,c1ccc2c(c1)OCCc1c-2[nH]c2ccccc12,0,0.61321574,1951 -179728,S=C(NCCCN1CCOCC1)N(Cc1ccccc1)Cc1ccccc1,0,0.24577634,16066 -179739,O=S(=O)(NCCN1CCOCC1)c1ccc(-c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2)cc1,0,0.28393018,13241 -179793,O=C(O)CC1S/C(=N\N=C2\C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O,0,0.405713,6938 -179828,Cc1ccc(-n2c(SCC(N)=O)nc3c(oc4ccccc43)c2=O)cc1,0,0.27277407,14051 -179837,COc1cccc(Nc2nnc(Cc3cccnc3)c3ccccc23)c1,0,0.50384706,4008 -179862,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC(c2ccccc2)C1,0,0.2770751,13742 -179880,CCOc1ncccc1-c1nc(-c2cccs2)no1,0,0.33627605,10044 -179902,CSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1,0,0.328081,10484 -179904,CSc1ncc(C(=O)NCCCc2ccccc2)c(C)n1,0,0.29387563,12510 -179949,CCC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=S)c23)CO1,0,0.371794,8326 -179956,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)(c2ccccc2)CC1,0,0.08309331,28720 -179962,C[C@@H]1CC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,0,0.3540505,9204 -179972,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,0,0.55249506,2974 -179995,O=c1[nH]c([N+](=O)[O-])nn1C(c1ccccc1)c1ccccc1,0,0.41132116,6732 -180022,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCC1,0,0.13432027,25822 -180024,CCn1c(C)c(C(=O)NCCc2ccccc2)c2cc(OC)ccc21,0,0.50602335,3961 -180085,Clc1ccc(C(CCN2CCCC2)Cc2ccccc2)cc1,0,0.28295758,13326 -180110,CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1,0,0.06944687,29112 -180115,CC(C)(C)OC(=O)NN1CC(=O)N2Cc3ccccc3C[C@@H]2C1=O,0,0.13692293,25621 -180137,O=C(N/N=C/c1ccnc2ccccc12)c1ccccc1O,0,0.8726633,88 -180139,Cc1nnc2sc(COc3ccccc3)nn2c1=O,0,0.36205882,8822 -180153,COc1ccc(C(=O)NCCCNC(=O)c2cc3ccccc3[nH]2)cc1OC,0,0.3807108,7952 -180169,CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2Cc1ccccc1,0,0.3064216,11749 -180236,COc1cc(-c2c(C#N)c(N)nc3[nH]c(=S)[nH]c(=O)c23)ccc1O,0,0.79425734,310 -180275,Cc1sc2nc(-c3cccs3)oc(=O)c2c1C,0,0.39206013,7474 -180281,Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5[nH]4)c3)[nH]c2c1,0,0.75417584,543 -180294,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,0,0.50641125,3951 -180324,O=C(O)c1ccccc1C(=O)NC1=NN(c2ccccc2)CC1,0,0.15841691,23767 -180348,O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1,0,0.7724919,422 -180399,S=c1nc(COc2ccccc2)[nH]c2ccccc12,0,0.5205334,3636 -180405,O=C(/C=C/c1cccs1)NCc1ccc2c(c1)OCO2,0,0.24959749,15779 -180433,O=Cc1cn(CC(O)Cn2cc(C=O)c3ccccc32)c2ccccc12,0,0.6417399,1541 -180474,[O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21,0,0.25626987,15305 -180499,Cc1ccc(C(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1,0,0.31124184,11464 -180563,CCn1cc(C(=O)NCc2ccco2)c(=O)c2ccc(C)nc21,0,0.3926293,7453 -180564,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN1CCNCC1,0,0.5388891,3246 -180585,O=[N+]([O-])c1ccc(NCc2ccccc2N2CCC(CO)CC2)nc1,0,0.2753973,13858 -180595,COc1ccc2[nH]c3c(c2c1)CCNC3(C)CCc1ccc(Cl)nc1,0,0.63996613,1563 -180616,Cc1ccc(-n2cnn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1,0,0.6174382,1891 -180618,c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,0,0.2616524,14895 -180619,COc1ccccc1N1CCN(Cc2cnc3ccc(Cl)cn23)CC1,0,0.4421631,5739 -180621,COC(=O)c1ccccc1C(=O)N1CC(O)CO1,0,0.18891944,21037 -180637,O=c1cc2c(n[nH]1)-c1ccccc1CC2,0,0.42478248,6240 -180642,c1ccc(CCNc2cnccn2)cc1,0,0.21245536,18888 -180647,O=C(c1cc(Br)c[nH]1)N1CCSCC1,0,0.25363407,15480 -180652,Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCc4ccc(F)cc4)cccc32)cc1,0,0.2816279,13415 -180658,CO/N=C/C(c1ccc(Cl)nc1)S(=O)(=O)c1ccccc1,0,0.6446571,1503 -180665,O=C(/C=C/c1ccco1)c1cccnc1,0,0.61773413,1885 -180687,N#Cc1ccncc1S(=O)c1ccc(Cl)cc1,0,0.32623863,10587 -180710,O=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCO2,0,0.1619164,23440 -180736,O=C1OCCN1S(=O)(=O)Nc1ccccc1,0,0.10744278,27616 -180770,O=C1OCc2nc3cc4c(cc3c(-c3ccc(F)cc3)c21)OCO4,0,0.638844,1580 -180771,O=c1oc2ccccc2c2c1C(O)CO2,0,0.40507472,6968 -180774,O=C(O)C1Oc2cc3ccccc3cc2O1,0,0.315241,11229 -180793,COCc1cc(=O)n2[nH]cc(-c3ccsc3)c2n1,0,0.39665258,7296 -180809,S=C(Nc1cccnc1)Nc1ccccn1,0,0.3190211,11019 -180822,COCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1N,0,0.346876,9501 -180824,CCOC(OCC)c1ccc(/C=C\c2nccc(N)n2)cc1,0,0.4929982,4294 -180826,CN(C)c1nc(N)ncc1-c1ccc(Oc2ccccc2)cc1,0,0.6642227,1291 -180829,O=S(=O)(c1ccccc1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)CC1,0,0.33467734,10115 -180831,Cc1ccc(S(=O)(=O)n2ccc3c2CCCC3=O)cc1,0,0.41236448,6698 -180837,COc1ccc(-c2c(C)nc3c(-c4ccsc4)cnn3c2N)cc1,0,0.5808773,2465 -180840,CSc1ncc2c(=O)[nH]c(-c3ccccc3)nc2n1,0,0.4773834,4733 -180849,O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1,0,0.33907554,9880 -180851,N#Cc1c(Cl)nsc1NCCN1CCOCC1,0,0.123496465,26604 -180855,COc1ccc(OCCSc2ncc(CO)n2C)cc1,0,0.18704715,21216 -180864,COc1ncnc(OC)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1,0,0.24622063,16031 -180868,Cn1cncc1COC(=O)c1ccc(Cl)cc1,0,0.24037537,16469 -180871,Cc1cccc2c1ncc1c(=O)n(-c3ccccc3)[nH]c12,0,0.6323428,1675 -180877,Nc1ccccc1S(=O)(=O)NCCCCc1ccccc1,0,0.26329502,14748 -180878,O=C(Nc1ccsc1C(=O)O)c1cccc(Oc2ccccc2)c1,0,0.17336953,22432 -180879,CC(O)(CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1,0,0.39630273,7308 -180882,O=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl,0,0.30467758,11854 -180888,COc1cccc2c1OCC(C(=O)Nc1nccs1)=C2,0,0.4719629,4879 -180905,COC(=O)c1[nH]c2c(c1C(=O)OC)CCc1ccccc1-2,0,0.5735654,2596 -180909,Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1,0,0.5311932,3387 -180939,CCOC(=O)NC1Cc2ccccc2C1Sc1ccccn1,0,0.32870746,10440 -180940,CCOC(=O)c1c[nH]c2c(C(=O)c3ccccc3)cc(Cl)cc2c1=O,0,0.5760156,2550 -180944,COc1ccc(C=O)cc1OC1C=CCCC1,0,0.34424508,9616 -180948,FC(F)(F)c1cc(Cl)c2nnc(-c3ccccn3)n2c1,0,0.61435616,1933 -180949,Cc1nc(N)ncc1-c1ccc2c(c1)OCO2,0,0.4888913,4430 -180956,c1ccc2nc3c(nc2c1)OCC1CCCCN31,0,0.23111044,17239 -180972,N/C(=N\C(=S)Nc1ccccc1)c1ccccc1,0,0.38378337,7828 -180975,COc1cc2c(cc1OC)C(NC(=O)c1ccc(C)cc1)CC2=O,0,0.63760895,1596 -180984,CCOC(=O)c1ccc(-c2ccc3c(c2)CCC3)nc1C,0,0.61722815,1894 -180990,COc1ccsc1NC(=O)OCc1ccc(Cl)cc1,0,0.4755321,4777 -180999,O=C(O)c1ccc(OCCCCCCOC2CCCCO2)cc1,0,0.19604775,20370 -181000,O=C(NCC(=O)N1CCOCC1)OCc1ccccc1,0,0.063497104,29231 -181014,c1ccc(CCOn2ccnc2)cc1,0,0.23295875,17091 -181026,Cc1cc(C)n(-c2ccnc3cc(Cl)ccc23)n1,0,0.6829367,1113 -181032,Brc1ccsc1-c1csc(-c2ccncc2)n1,0,0.41715118,6514 -181036,Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)no2)cc1,0,0.33281374,10218 -181050,COc1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1,0,0.40910292,6814 -181053,CC1(C)CN(C(Cc2ccccc2)C(N)=O)C1=O,0,0.13135989,26042 -181056,COc1cc(/C=C2\C=CC(=O)O2)cc(OC)c1,0,0.76937866,438 -181063,CCOC(=O)c1ccc(-n2cc(C(=O)c3cccnc3)nn2)cc1,0,0.23844995,16639 -181076,Clc1ccc(/C=C/c2ncc[nH]2)c(Cl)c1,0,0.8330094,179 -181080,COc1ccc(/C=C(\C#N)C(=O)N2COCC2(C)C)cc1,0,0.31616464,11186 -181086,O=C(C(=O)N1CCCCC1)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.3945819,7378 -181087,Cc1ccc(S(=O)(=O)CCC(O)c2ccc(Cl)cc2)cc1,0,0.52654636,3491 -181094,O=C(C(=O)N1CCCC1)c1c(-c2ccccc2)[nH]c2ccccc12,0,0.3945819,7379 -181095,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCc1cccnc1,0,0.18747513,21172 -181097,COC(=O)c1ccncc1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0,0.29039156,12748 -181103,O=C1COc2ccc3ccccc3c21,0,0.44428495,5679 -181112,Nc1ncc2c(n1)-c1ccoc1CC2,0,0.43281665,6001 -181121,O=C(Cn1c(=O)oc2ccccc21)N1CCCC1,0,0.112659365,27311 -181124,COc1ccc2ccccc2c1S(=O)NC1CC1,0,0.4147516,6596 -181125,COc1ccc2ccccc2c1S(=O)NCc1ccccc1,0,0.61054647,1991 -181128,COc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC,0,0.4430066,5713 -181131,Cc1ccc(CNc2cnccn2)s1,0,0.18009286,21850 -181141,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NNc1cccc(F)n1,0,0.24400373,16190 -181142,OCCn1ccc(-c2ccccc2OCc2ccc(F)cc2)n1,0,0.4019979,7079 -181157,COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1,0,0.61173725,1970 -181158,c1ccc2nc(-c3ccc(-n4ccnc4)cc3)ccc2c1,0,0.4462959,5615 -181164,CN1CCN(c2ccc(NC(=O)N3CCc4ccccc43)cc2)CC1,0,0.30778015,11666 -181171,Nc1c(-c2cccs2)cnc2c(-c3ccc(F)cc3)cnn12,0,0.673013,1203 -181191,O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1,0,0.43127432,6040 -181201,O=c1cc(-c2ccccc2)[nH]n2cnnc12,0,0.16464895,23194 -181211,CCOc1cc2c(cc1OC)C(NC(=O)c1ccco1)CC2=O,0,0.45427236,5395 -181219,CN(C(=O)c1ccccc1)C1c2c(ccc3ccccc23)OCC1CO,0,0.48589322,4501 -181228,O=S1(=O)CCC(n2nccc2-c2ccccc2)C1,0,0.25183648,15615 -181245,N#Cc1sc(NCc2ccccn2)nc1Cl,0,0.28728774,12987 -181259,O=C(O)c1ccccc1C(=O)c1ccc2c(c1)CCC2,0,0.12155379,26725 -181261,Cc1cc(C)c(C#N)c(OCc2ccc(Cl)nc2)n1,0,0.49935514,4119 -181281,COc1ccc(N2CCN(CCC(O)c3ccc4ccccc4c3)CC2)cc1,0,0.44253403,5725 -181284,Cc1ccc(C(O)c2ccc(-n3ccnc3)cc2)cc1,0,0.3897699,7567 -181291,c1ccc(CCNCC2COc3ccccc3O2)cc1,0,0.25407118,15455 -181294,OC(CCc1cccc(Cl)c1)c1cccs1,0,0.30729538,11700 -181318,Nc1nc2ccccc2cc1-c1cccs1,0,0.5293257,3430 -181323,Cc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1,0,0.24130346,16390 -181367,CCCCCC1CCC(C(=O)NCCN2CCOCC2)CC1,0,0.14908576,24634 -181377,O=C1CS(=O)(=O)c2ccccc2N1,0,0.17977881,21874 -181399,CN(Cc1ccccc1)/C(=N/O)c1cccc(Cl)c1,0,0.22586055,17691 -181402,COC(=O)C1CCN(C(=O)CC(NC(=O)C(F)(F)F)c2cccs2)CC1,0,0.11801298,26955 -181403,Cc1ccc(C(=O)Nc2ncccc2S(=O)(=O)c2ccccc2)cc1,0,0.3194472,10987 -181412,O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCCCC1,0,0.19879876,20122 -181418,Cc1ccc(C2=NN(CCC#N)C(=O)CO2)cc1,0,0.16668807,23026 -181495,COc1ncnc(OC)c1S(=O)(=O)NCc1ccccc1,0,0.19520195,20450 -181499,Cc1nn(-c2ccccc2)c(C)c1Cc1ccc(O)cc1,0,0.4798964,4659 -181517,CCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12,0,0.15921561,23693 -181533,COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1,0,0.5303425,3407 -181562,CC1CCCN(c2c3c(nc4ccccc24)CCCC3)C1,0,0.30525535,11827 -181568,CC(NC(=O)C(=O)NCc1cccs1)c1ccccc1,0,0.1877374,21147 -181579,COc1cc(C(c2c(O)cc(C)[nH]c2=O)c2c(O)cc(C)[nH]c2=O)ccc1O,0,0.40030026,7150 -181592,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1,0,0.6155209,1914 -181606,COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N\N=C\c2cccs2)cc1,0,0.42329618,6290 -181650,O=c1[nH]cnc2c1nc(NCc1ccccc1)n2C1O[C@@H](CO)[C@H](O)[C@@H]1O,0,0.5515174,2988 -181657,CCC1CO/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1Cc1ccc(Cl)nc1,0,0.3467014,9514 -181662,O=C(NCCc1c[nH]c2ccccc12)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.44207612,5741 -181663,O=C(O)c1c(NC(=O)N(CCO)Cc2ccccc2)sc2c1CCCC2,0,0.11193259,27358 -181691,CC(CCC(=O)O)C1CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C,0,0.09393911,28301 -181796,COc1ccc(Nc2cc(Sc3ccc(OC)cc3)ncn2)cc1,0,0.627332,1736 -181800,O=c1c2cc([N+](=O)[O-])ccc2nc2n1CCCC2,0,0.45959732,5239 -181806,O=C(Nc1ccc2ccccc2c1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.556492,2905 -181809,CC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1,0,0.5304923,3402 -181814,O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2,0,0.5108747,3845 -181826,Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccncc2)c1CN1CCCCC1,0,0.22923522,17410 -181848,O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Nc3ccccc3)cc1)C2=O,0,0.3013523,12067 -181849,O=C1c2ccccc2C(=O)c2[nH]c(=O)[nH]c21,1,0.75631124,527 -181874,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccn3)CC2)c1C,0,0.35771853,9016 -181977,Cc1cc(C)nc(NN2C(=O)C=CC2=O)n1,0,0.6903859,1025 -182017,Fc1ccc(C(CCNCc2ccccn2)c2ccc(Cl)cc2)cc1,0,0.37753126,8085 -182032,COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2,0,0.62277055,1808 -182050,O=c1[nH]cnc2onc(-c3ccc(F)cc3)c12,0,0.33307365,10206 -182067,N/C(=N\[N+](=O)[O-])N1CCN(C(=O)OC2CCCC2)CC1,0,0.46281484,5135 -182083,O=C(CCCc1ccccc1)NCCc1cnc[nH]1,0,0.16358377,23282 -182096,COc1ccc2c3c(cccc13)OC2=O,0,0.5797419,2486 -182109,O=C(O)c1cccc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(Cc4cccnc4)C3=O)o2)c1,0,0.83613807,169 -182137,Oc1ccc(N=Nc2ccccc2-c2nn[nH]n2)c(O)c1,0,0.5901992,2296 -182150,CC1CCN(CCCNc2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1,0,0.40577266,6934 -182237,O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2,0,0.12507795,26478 -182244,c1ccc(Nc2nnc(-c3cccnc3)s2)cc1,0,0.3576512,9019 -182261,C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/NC(=O)c1ccncc1,0,0.23992646,16509 -182302,CC(C)(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1,0,0.21635443,18518 -182315,S=c1[nH]c2cnccc2n1Cc1ccccc1,0,0.19772886,20214 -182326,CC(C)C(CCNC1CCN(C)CC1)c1ccc(Cl)cc1,0,0.23150887,17204 -182332,O=C(O)CCN1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)SC1=S,0,0.647723,1465 -182357,Cc1nc2ccccc2c2ncccc12,0,0.6906711,1023 -182413,CC(NC(=O)C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1,0,0.2270489,17598 -182533,Cn1cc(C(=O)Nc2ccccn2)c(=O)c2ccccc21,0,0.23590988,16847 -182550,c1ccc(-c2onc(-c3ccco3)c2-c2ccc3c(c2)OCO3)cc1,0,0.41368827,6642 -182559,O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)c1ccccc1,0,0.1548626,24103 -182560,COc1ccc(-c2oc3ccc(-c4ccc(OC)nc4)cc3c2C#CC2(O)CCCCC2)cc1,0,0.7160714,802 -182564,CC/C(=C/c1ccccc1)c1cccc2[nH]c3c(OC)cccc3c12,0,0.8117283,244 -182570,COc1cc(-c2noc(C)c2-c2ccc3[nH]ccc3c2)cc(OC)c1OC,1,0.6213716,1827 -182572,O=C(O)c1cc(-c2ccc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)cc2)nc2ccccc12,0,0.21205686,18926 -182579,O=C1CCN(Cc2cccnc2)CCN1[C@H](CO)Cc1ccccc1,0,0.2520033,15599 -182586,O=C1CCN(CCCc2ccccc2)CCN1[C@H](CO)Cc1ccccc1,0,0.34094068,9798 -182592,O=C1CCN(Cc2ccccc2)CCN1[C@H](COc1ccccc1)c1ccccc1,0,0.3059943,11777 -182608,O=C1CCN(CCCc2ccccc2)CCN1[C@H](CO)c1ccccc1,0,0.24613914,16039 -182610,CC(C)C[C@@H](CO)N1CCN(Cc2cccnc2)CCC1=O,0,0.1256649,26433 -182617,O=C1CCN(CCc2ccccc2)CCN1[C@H](COc1ccccc1)c1ccccc1,0,0.28767934,12959 -182623,c1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1,0,0.3640334,8699 -182661,c1ccc(-c2onc(-c3ccco3)c2-c2ccc3[nH]ccc3c2)cc1,0,0.44408828,5684 -182674,O=C1CCN(Cc2ccccc2)CCN1[C@H](COc1ccccc1)Cc1ccccc1,0,0.38430476,7809 -182677,COc1cc(-c2noc(C)c2C#Cc2ccc(N)cc2)cc(OC)c1OC,1,0.73674864,652 -182680,COc1cc(/C(=C/c2ccccc2)c2ccccc2)c2c(c1)oc1ccccc12,0,0.63950545,1567 -182684,O=C1CCCc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c21,0,0.5643246,2766 -182700,COc1cc(-c2noc(C)c2C#Cc2ccccn2)cc(OC)c1OC,1,0.54091805,3194 -182701,COc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cn1,0,0.55143565,2989 -182703,O=c1c2ccccc2oc2ccc(Oc3ccccc3)cc12,0,0.6699637,1227 -182707,COC(=O)c1ccc2[nH]c3cccc(/C(=C/c4ccccc4)c4ccccc4)c3c2c1,0,0.56565714,2742 -182730,O=C(N/N=C/c1cccc2ccccc12)c1ccc(CN2CCOCC2)cc1,0,0.59780836,2173 -182748,c1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1,0,0.4731902,4842 -182758,O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc2ccccc12,0,0.2741785,13936 -182807,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(NC3CCCCC3)cc21,0,0.35166675,9300 -182820,Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1[nH]c(=S)n2C,0,0.17785728,22050 -182835,C=CCn1c(OCc2ccccc2)n[nH]c1=S,0,0.06331698,29236 -182851,COCc1cc(C)nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C#N,0,0.1487001,24661 -182906,CC1=NN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1,0,0.29721683,12308 -183002,Oc1ccc(C2=NNC(c3ccc(O)cc3)=NN2)cc1,0,0.6740063,1193 -183023,O=C(NCc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,0,0.27484494,13891 -183025,COc1ccc(-n2c(=S)[nH]c3ccccc3c2=S)cc1,0,0.43898553,5833 -183064,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,0,0.5713281,2649 -183065,C/C(=N\NC(=O)c1cccs1)c1ccc2ccccc2c1,0,0.5757025,2555 -183217,COc1ccccc1C1=NC(c2ccccc2)CN1c1ccccc1,1,0.59221125,2261 -183221,Cc1cc(C)n(C(=O)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.15795833,23800 -183252,O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)s1,0,0.5692261,2680 -183307,O=C(O)CC(c1ccc(OC2CCCC2)cc1)N1C(=O)c2ccccc2C1=O,0,0.11495122,27158 -183316,O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)O2,0,0.6209738,1831 -183324,CCn1cc(C(=O)NC(C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21,0,0.31829605,11065 -183336,c1csc(-c2ccc(N3CCOCC3)nn2)c1,0,0.13804545,25538 -183387,COc1ccccc1/C=C(\NC(=O)c1cccc(C)c1)C(=O)Nc1ccccn1,0,0.3662513,8588 -183441,CC(C)CCOc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C(O)CO)cc1,0,0.27373016,13975 -183496,CN(CC(=O)Nc1n[nH]c(=S)s1)S(=O)(=O)c1cccc2cccnc12,0,0.37099394,8360 -183505,O=C(c1ccc(F)cc1)c1ccc(N2CCCCC2)cc1,0,0.56395435,2772 -183563,O=C(CC1CC2CCC1C2)NC1CCCCCCC1,0,0.29175633,12640 -183573,COc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c(OC)n1,0,0.33722794,9970 -183611,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCC(Cc4ccccc4)CC3)sc2c1,0,0.33251616,10235 -183640,Cc1cc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)s2)on1,0,0.63512343,1629 -183685,C=CCn1c(Cc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O,0,0.60805434,2033 -183688,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc4ccccc4c(C(=O)O)c3C2)cc1,0,0.27540547,13856 -183695,COc1ccc(OC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1,0,0.27405858,13953 -183756,S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCOCC1,0,0.16272523,23361 -183779,O=C(O)C1CCC(CNCc2ccncc2)CC1,0,0.1801895,21835 -183784,CCOC(=O)CNC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1,0,0.3155394,11215 -183796,Cc1[nH]c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1C,0,0.5648431,2759 -183819,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccncc1,0,0.20787401,19292 -183897,CC1=CC(C)(C)NC(=S)N1C(C)c1ccccc1,0,0.2774392,13708 -183907,CC1(C)OC(=O)N(NCc2ccccc2)C1(C)O,0,0.2711017,14162 -183920,CC(Cc1ccccc1)N1Cc2ccccc2C1,0,0.22375591,17864 -183929,CCN1C(=O)/C(=C\c2cccc(OC)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1=S,1,0.45526963,5357 -183946,CN(CCNC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1)C1CCCCC1,0,0.4657985,5042 -183988,O=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0.3464827,9526 -184006,COc1ccccc1OCc1ccc(C(=O)NC(C)c2ccccc2)o1,0,0.16150779,23476 -184053,c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1,0,0.7860574,358 -184074,C[C@@H]1CC2OC(=O)[C@@]3(C)C(=O)CC[C@@](C)(C23)[C@@]1(O)CCc1ccoc1,0,0.2009979,19912 -184103,c1ccc(Cn2nnnc2-c2cccs2)cc1,0,0.33879295,9898 -184123,Cn1nc2c3cc(F)ccc3n(Cc3ccc(F)cc3)cc-2c1=O,0,0.46575496,5045 -184139,Cc1ccc(S(=O)(=O)N(C)/N=C2/C(=O)N(CC(=O)O)c3ccccc32)cc1,0,0.3710311,8358 -184160,O=c1c2c(c(-c3ccccc3)nn1Cc1ccccc1)CCCC2,0,0.40125886,7107 -184176,CC(=O)Nc1cc(C(=O)N(C)Cc2ccccc2)ccc1S(=O)(=O)c1ccc(C)cc1,0,0.27889034,13586 -184228,CN(C)c1nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F,0,0.23696467,16755 -184251,Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1,0,0.29697844,12318 -184252,COc1ccc(NC(=O)NCC(C)CSc2ccc(C)cc2)c(OC)c1,0,0.18380953,21523 -184339,O=C1N(CN2CCOCC2)c2ccccc2C12OCC(CCl)O2,0,0.49526602,4223 -184354,CC1C(=O)OC2C1CCC1(C)CCC(=O)C(C)C21,0,0.21869057,18326 -184369,Cc1ccc(-c2ocnc2C(=O)N2CCOCC2)cc1,0,0.08168201,28764 -184426,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=N/O)C1=O,0,0.5225537,3582 -184440,CCn1cc(CCC(=O)NC2CCCC2)c2ccccc21,0,0.29770976,12287 -184457,CCn1cc(CCC(=O)NCCN2CCOCC2)c2ccccc21,0,0.17910722,21945 -184471,CCN(CC)S(=O)(=O)c1ccc2c(c1)CC(C(=O)N1CCCC1)N2C(C)=O,0,0.13092414,26071 -184473,O=C(CCSc1nc2ccccc2o1)Nc1ccccc1,0,0.16224384,23403 -184476,COc1ccc(/C=C/C(=O)NCCCN2CCCC2)cc1,0,0.19192816,20771 -184480,CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCCCN1CCCCCC1,0,0.23559114,16869 -184525,Cc1ccc(S(=O)(=O)CCN2CCC(O)(c3ccccc3)CC2)cc1,0,0.41627565,6550 -184554,NC(=O)c1cc(S(=O)(=O)NCCCc2ccccc2)cs1,0,0.25368392,15475 -184562,O=C(O)c1ccc(CSC2CCCCC2)cc1,0,0.14840357,24693 -184564,O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1,0,0.12338839,26611 -184599,O=Cc1ccc(OC(=O)CCCCC(=O)Oc2ccc(C=O)cc2)cc1,0,0.5036546,4012 -184621,OC(CN1CCOCC1)(c1ccccc1)c1ccccn1,0,0.18548824,21362 -184622,O=C(CCN1N=C(c2ccccc2)CCC1=O)NCC1COc2ccccc2O1,0,0.21278529,18849 -184689,O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCCCC1,0,0.15509033,24083 -184712,CC(=O)O[C@]1(C)C(=O)OC/C2=C/CN(C)CCC(OC(=O)[C@@](O)(C(C)O)C[C@H]1C)C2=O,0,0.13992691,25388 -184782,O=C(CCc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,0,0.2606411,14969 -184788,O=[N+]([O-])c1ccc2nn(Cc3ccccc3)cc2c1,0,0.46087876,5198 -184801,Cc1c(C(=O)O)cc(-c2ccccc2)n1Cc1ccccc1,0,0.251305,15654 -184803,CCCCn1c(=O)[nH]c2c(oc3ccccc32)c1=O,0,0.41547433,6572 -184837,COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1CN1CCN(c2ccc(F)cc2)CC1,0,0.47116816,4900 -184838,c1cncc(Nc2c3ccccc3nc3ccccc23)c1,0,0.73130137,685 -184854,O=C(O)Cn1c2c(c3ccccc31)CSc1ccc(Cl)cc1-2,0,0.45250294,5446 -184881,CC1C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2NC1=O,0,0.34426263,9614 -184893,O=C(c1ccc(Br)o1)N1CCN(CCc2ccncc2)CC1,0,0.09141733,28410 -184935,Oc1ccccc1C1CCCCC1c1ccccc1,0,0.4414779,5757 -184967,COc1ccc(N2CCN(Cc3csc(C)c3-c3ccc(C)cc3)CC2)cc1,0,0.51686335,3712 -185007,COc1cccc(C=NCCCN=Cc2cccc(OC)c2O)c1O,0,0.6820378,1115 -185016,CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2nc1C,0,0.53390586,3321 -185053,Cc1csc(NC(=O)CCCC(=O)c2ccccc2)n1,0,0.19124696,20838 -185063,CCCNC(=O)c1oc2ccc3c(c2c1C)C=CC(C)(C)O3,0,0.3839404,7823 -185086,COc1ccc(/C=C/C(=O)NCCCN2CCCCCC2)cc1,0,0.19192816,20772 -185098,Cc1ccc2nc3c(cc2c1)c(C)nn3-c1ccccc1,1,0.8186892,214 -185112,CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CNCCc3ccccc3)cc12,0,0.46066964,5204 -185144,CN(CCCNC(=O)CCc1cn(C)c2ccccc12)C1CCCCC1,0,0.1368374,25625 -185160,COc1ccc(-c2sc(C(=O)c3ccc(Cl)cc3Cl)cc2CC(=O)O)cc1,0,0.5249912,3528 -185175,CCn1c2ccccc2c2cc(NC(=O)CN3CCCC3)ccc21,0,0.39592826,7327 -185182,O=c1cc(-c2ccccc2)nc(Cc2c(Cl)cccc2Cl)[nH]1,0,0.4690581,4964 -185186,COc1ccc2cc(-c3ccon3)ccc2c1,0,0.48405612,4537 -185189,CN1CCN(c2ccccc2/C=C2/C(=O)Nc3ccccc32)CC1,0,0.62670666,1744 -185190,Cc1cc(CSCc2ccc(Cl)cc2)no1,0,0.15863119,23747 -185221,O=C1NCCCCC1NS(=O)(=O)c1cccc2ccccc12,0,0.28479183,13175 -185232,N[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,0,0.19002172,20949 -185234,N#Cc1c(N2CCCC2)nsc1-c1ccccc1,0,0.27674285,13767 -185256,Cc1noc(C)c1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1,0,0.30869946,11606 -185265,Cc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C,0,0.3195346,10981 -185270,COc1ccc(S(=O)(=O)NC2CCc3ccccc32)cc1OC,0,0.3768443,8106 -185274,O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCOCC1,0,0.2662358,14539 -185275,CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C,0,0.32930163,10401 -185278,O=C(Nc1ccccc1)Nc1cccc(-c2nnco2)c1,0,0.30597398,11780 -185288,Cc1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1,0,0.5248496,3532 -185303,c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1,0,0.50865173,3898 -185311,O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccn1)c1ccccc1,0,0.14400025,25050 -185313,c1ccc(-c2nnsc2-c2ccccc2)cc1,0,0.46869996,4971 -185330,Cc1nc(C(F)(F)F)ccc1C(=O)NN1CCOCC1,0,0.24264476,16301 -185334,Fc1cccc(Cl)c1/C=C/c1cnc2ccccc2n1,0,0.61769974,1886 -185342,COC(=O)c1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)o1,0,0.43702203,5880 -185343,C=C(c1ccccc1O)n1ccnc1,0,0.363741,8724 -185349,S=C(N/N=C/c1ccco1)NC1CC2CCC1C2,0,0.56945246,2669 -185354,NNC(=O)CC1NCCN(Cc2ccccc2)C1=O,0,0.21899688,18300 -185358,S=c1nc(-c2ccccc2)n(-c2ccccc2)[nH]1,0,0.4210873,6370 -185365,Cc1c(N2CCCC2)cc2c(c1N)C(C)(C)CC2(C)C,0,0.20269535,19755 -185368,Cc1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)n1,0,0.33464035,10116 -185370,Cn1ncc(Br)c1NC(=O)c1ccco1,0,0.265164,14612 -185373,COC(=O)c1cc(S(=O)(=O)Nc2cccc(-c3cnco3)c2)oc1C,0,0.37154278,8334 -185374,COc1ccc2[nH]c(C(=O)NCCCn3ccnc3)cc2c1,0,0.33673579,10014 -185376,O=C(CCc1ccccc1)Nc1ccc2c(c1)C(=O)OC2,0,0.26345766,14735 -185378,O=C(CCCC(=O)N1CCCC1)N1CCCC1,0,0.19913505,20090 -185380,Cc1cc(NC(=O)Nc2cc(Cl)sc2Cl)no1,0,0.12294754,26637 -185382,CCOC(=O)c1csc(N/N=C2\CCc3ccccc32)n1,0,0.12601407,26403 -185399,CSc1cc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1,0,0.6439797,1511 -185400,O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1,0,0.3002662,12133 -185406,OC(CN1CCOCC1)Cn1c2ccccc2c2ccccc21,0,0.23082492,17263 -185412,CCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1,0,0.3540734,9202 -185415,c1cc2c3c(cccc3c1)NC(c1ccc3c(c1)OCO3)N2,0,0.6137443,1944 -185421,O=c1c2ccccc2nc2n1CCO2,0,0.16068855,23568 -185429,Cc1cc(NS(=O)(=O)c2cc(Cl)sc2Cl)no1,0,0.17075376,22666 -185430,O=C(NCCC1CC1(Cl)Cl)c1ccc([N+](=O)[O-])cc1,0,0.235841,16853 -185438,O=C(Nc1ccccc1Oc1ccccc1)c1cccs1,0,0.34098917,9794 -185440,O=C1CCc2ccccc2N1Cc1ccccc1,0,0.2747851,13894 -185441,COc1ccccc1C1CCN(Cc2cccc3ccccc23)CC1,0,0.44085312,5778 -185449,O=C(CCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,0,0.13396388,25849 -185450,CCOC(=O)C(C#N)=C1CCN(Cc2ccccc2)CC1,0,0.2629556,14773 -185456,CCCc1c2c(cc3c(=O)cc(C(=O)OCC)oc13)CCCC2,0,0.4180099,6479 -185458,CC1CCCC1/C(=N/O)c1ccccc1,0,0.26339528,14739 -185483,c1ccc(-c2nc(-c3cccnc3)cs2)cc1,0,0.37720075,8097 -185491,NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,0,0.24574552,16070 -185505,COc1ccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1,0,0.30609563,11767 -185511,COc1ccccc1CC(=O)NC(=O)c1ccccc1O,0,0.69777215,956 -185520,O=C(c1ccco1)C(O)c1ccco1,0,0.18778022,21143 -185524,Cn1c(=O)c2c(nc(NC3CCCC3)n2C)n(C)c1=O,0,0.17595501,22220 -185531,S=C(NCc1cccnc1)c1ccccc1,0,0.26878825,14330 -185541,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1,0,0.4106197,6750 -185551,CN(C)S(=O)(=O)c1ccc(C(=O)OCC2CC2(Cl)Cl)cc1,0,0.15604383,23992 -185558,CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1,0,0.12571312,26430 -185598,Cc1ncc(CSCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(CO)c1O,0,0.32752502,10517 -185602,COC(=O)C1Cc2c([nH]c3ccccc23)C2(CCN(Cc3ccccc3)CC2)N1,0,0.26302347,14766 -185615,Cc1c2n(c3ccccc13)CCC2=O,0,0.26154873,14902 -185634,O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccccc1,0,0.42833918,6129 -185659,S=C(c1ccccc1)N1CCSCC1,0,0.29849866,12241 -185676,N#C/C(=C\c1cccnc1)c1ccccn1,0,0.43529534,5933 -185684,O=C(CS(=O)(=O)Nc1ccc(F)cc1Cl)Nc1ccc(F)cc1Cl,0,0.14859699,24673 -185687,Cc1nn(-c2ccccc2)c(C)c1-c1nnc(C(F)(F)F)o1,0,0.3341585,10138 -185694,Nc1nc(N)n(-c2ccccc2)c(=Nc2ccccc2)n1,0,0.49006435,4396 -185698,Nc1ncnc2c1ncn2CCc1ccccc1,0,0.30487385,11843 -185706,S=C(NCCc1ccccc1)N1CCOCC1,0,0.15019508,24530 -185711,COc1ccc2c3c(cccc13)C(=O)CC2,0,0.5932397,2240 -185714,Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)N2CCOCC2)c1,0,0.16071197,23565 -185715,c1csc(-c2cc(N3CCCCC3)c3ccccc3n2)c1,0,0.5841661,2396 -185726,Cc1c2cn[nH]c(=O)c2c(C)n1-c1ccccc1,0,0.46169356,5175 -185728,Cc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1,0,0.15444592,24151 -185736,NC1=C(c2ccccc2)C(=O)NC1=O,0,0.34051096,9824 -185745,Cc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21,0,0.26375166,14713 -185746,CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCOCC3)ccc21,0,0.13755462,25576 -185747,Cc1c(C(=O)c2ccccc2C(=O)O)sc2ccccc12,0,0.2807597,13471 -185779,CN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)CC1,0,0.25029075,15720 -185780,Nc1ccccc1SC/C=C/CSc1ccccc1N,0,0.43809277,5842 -185781,COc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1,0,0.567403,2712 -185788,c1csc(-c2nc(N3CCCCC3)no2)c1,0,0.1538295,24211 -185803,COc1ccc(CCN2C(=O)CSC2=S)cc1OC,1,0.35123366,9312 -185812,COC(=O)c1cccc(CSC(=S)N2CCCC2)c1,0,0.14428705,25032 -185820,c1cncc(-c2csc(-c3cccnc3)n2)c1,0,0.38865715,7631 -185827,CCOC(=O)c1n[nH]n2c1nc(=O)c1ccccc12,0,0.25225002,15576 -185841,S=c1[nH]nc(Cc2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1,0,0.24091494,16421 -185843,O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccc(-c2ccon2)s1,0,0.49094245,4360 -185853,COC(=O)c1ccc(OCC(O)CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1,0,0.46967563,4943 -185868,CC(C)(C)C1=CC(O)(c2ccccc2)C=C(C(C)(C)C)C1=O,0,0.48643193,4484 -185870,O=S(=O)(NC1CN2CCC1CC2)c1ccc(Cl)cc1,0,0.19415194,20553 -185871,O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2,0,0.3001333,12147 -185874,Cc1cnc(C(=O)NC(Cc2ccccc2)c2ccccc2)cn1,0,0.2835161,13281 -185878,Nc1ccccc1SCC(O)Cn1ccc2ccccc21,0,0.14904928,24640 -185895,Cc1[nH]cnc1C(=O)N/N=C/c1c(Cl)cccc1Cl,0,0.7068733,876 -185910,COc1ccc(NC(=O)C2CC2)cc1OC1CCCC1,0,0.19308487,20663 -185941,OC(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1,0,0.298024,12270 -185955,COc1ccccc1C1CCN(Cc2ccc3ccccc3c2)CC1,0,0.48195922,4599 -185959,COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CC(CC(=O)O)c1ccccc1,0,0.27768156,13683 -185960,O=C1CCC(=O)N(c2ccccc2)N1,0,0.17747714,22078 -185962,Clc1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1,0,0.3505317,9343 -185967,CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1,0,0.2562225,15308 -185981,O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCC(O)CC1,0,0.29902023,12212 -186008,CCN1CCC(O)(C#Cc2ccccc2)CC1,0,0.18566163,21345 -186009,COc1ccc(CCNC(=S)c2ccccc2)cc1OC,0,0.2568218,15258 -186015,O=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)c1ccc(F)cc1,0,0.4575218,5287 -186023,COc1ccc(OCC(O)CNS(=O)(=O)c2cccs2)cc1,0,0.27719375,13722 -186027,CCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ccccc3OCC)CC2)CC1,0,0.35205624,9285 -186028,O=C(NNc1nccc(C(F)(F)F)n1)Nc1cccc(Cl)c1,0,0.4337893,5980 -186031,COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1,0,0.34345773,9650 -186034,O=C(CSc1n[nH]c(=O)n1Cc1ccco1)c1ccc2c(c1)OCCO2,0,0.23697956,16753 -186053,O=S(=O)(Nc1nnc(C2CC2)s1)c1ccccc1,0,0.19343315,20627 -186055,COc1ccc(/C=N/n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1,0,0.5964909,2195 -186056,O=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1,0,0.2546689,15408 -186065,O=C(O)CC(CC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1,0,0.2218885,18042 -186078,COc1ccc(SCCc2nnc(-c3ccccc3)o2)cc1,0,0.14649731,24850 -186079,CC1(C)c2cc(O)ccc2OC1N1CCOCC1,0,0.20308559,19718 -186098,CN(C)C(CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccccc1,0,0.2631802,14756 -186111,CCOC(=O)Cn1c(-c2cccnc2)nc(-c2ccccc2)c1-c1ccccc1,0,0.5260724,3502 -186115,CNC(=O)c1sc(Nc2ccc(OCc3ccccc3)cc2)nc1C,0,0.53943855,3229 -186118,O=C(CN1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1)Nc1ccccc1Cl,0,0.22236553,17988 -186120,OC(CNC1Cc2ccccc2C1)c1ccccc1,0,0.28696495,13016 -186121,COc1ccc(NC(=O)CCn2cc(C)c3ccccc32)cc1,0,0.41893497,6435 -186131,O=C(CCc1c[nH]c2ccccc12)NCCc1ccc2c(c1)OCCO2,0,0.2849593,13162 -186135,CN(C)C1(CNC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)CCCCC1,0,0.17398027,22376 -186140,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc2ccccc2n1,0,0.5393785,3230 -186143,O=C(NC1CCCCNC1=O)c1ccco1,0,0.14919274,24621 -186145,COc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCC(O)CC3)c2)CC1,0,0.2833292,13300 -186147,O=C(O)C1(Cc2nc3ccccc3[nH]2)CCCC1,0,0.29130432,12680 -186160,O=C(O)C(=O)/C(=C\c1ccsc1)c1ccc2ccccc2n1,0,0.4610535,5195 -186162,O=C(Cc1ccccc1)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1,0,0.1990016,20102 -186163,CCOC(=O)c1c(SC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O,0,0.45830894,5274 -186169,COC(=O)C(Cc1cccc(C)n1)(c1ccccc1)c1ccccc1,0,0.25561938,15343 -186172,CCOC(=O)c1n[nH]n2c1nc(=S)c1ccccc12,0,0.4861677,4494 -186179,O=c1[nH]cnc2sc3c(c12)CN(Cc1ccccc1)CC3,0,0.4132106,6657 -186195,CN(Cc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1,0,0.22055282,18149 -186208,c1ccc(SCc2nc3ccccc3s2)nc1,0,0.29060462,12730 -186229,O=C(Nc1cccs1)N1CCN(c2ncccn2)CC1,0,0.18702787,21218 -186232,c1ccc(-c2nnc(N3CCCC3)nc2-c2ccccc2)cc1,0,0.32902235,10419 -186246,CC1(C)CCc2cc(CN3CCN(c4ccccn4)CC3)ccc2O1,0,0.2763996,13781 -186258,COc1ccccc1-n1c(-c2ccc(F)cc2)coc1=O,0,0.5708133,2659 -186276,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)CC1,0,0.23323946,17066 -186291,CSc1nc(NS(=O)(=O)c2cc(Br)ccc2Br)cc(=O)[nH]1,0,0.32757288,10514 -186296,C=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O,0,0.41106248,6743 -186306,NC(=O)C1CCN(C(=O)CCc2ccsc2)CC1,0,0.15684272,23918 -186320,COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(N)(=O)=O,0,0.11962652,26848 -186329,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1c[nH]c2ccccc12,0,0.28928572,12832 -186334,O=C(Cc1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCCC1,0,0.27886102,13588 -186339,CN(C)S(=O)(=O)c1cccc(COC(=O)CN2CCCCCC2=O)c1,0,0.11560307,27111 -186352,O=C(Nc1ccccc1F)Nc1cc(Cl)ccc1-n1cncn1,0,0.37970588,7990 -186362,CCCN(CC(=O)Nc1ccccc1OC)C(C)C(=O)NC(C)CCc1ccccc1,0,0.14340332,25100 -186363,O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCC1,0,0.067016564,29157 -186390,O=C(Nc1ccccc1N1CCOCC1)c1cccc(Oc2ccccc2)c1,0,0.4820887,4597 -186401,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,0,0.3095218,11566 -186442,NS(=O)(=O)c1ccc(Sc2ccc3c(c2)CCC3)nc1,0,0.44649392,5604 -186449,O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cnccn1,0,0.23120785,17230 -186452,Cc1nc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2o1,0,0.28283226,13335 -186453,CCN(CC)S(=O)(=O)c1ccc(OCC2CCCCO2)c([N+](=O)[O-])c1,0,0.32988182,10363 -186459,c1coc(-c2nnc(-c3ccco3)nn2)c1,1,0.32718563,10536 -186461,COC(=O)c1ccc(/C=C2/C(=O)Oc3ccccc32)cc1,0,0.75379646,545 -186471,CC(=O)N1CCN(c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)CC1,0,0.45602742,5332 -186472,O=[N+]([O-])c1ccc(N2CCCC(C(F)(F)F)C2)c2ccncc12,0,0.35693622,9051 -186502,COc1cc(CNC(=O)C2CC2)ccc1OCc1ccccc1,0,0.14196372,25213 -186511,COc1ccc(C(C)=O)cc1CSc1ccc2c(c1)OCCO2,0,0.16848618,22857 -186513,O=C(NC1CCCc2ccccc21)C1CCCC1,0,0.30861002,11620 -186514,O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(-c2ccccc2)cc1,0,0.36453325,8671 -186524,CNC(=S)N(CCCn1ccnc1)Cc1c(F)cccc1Cl,0,0.18133603,21728 -186528,S=C(NCc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1,0,0.32462817,10674 -186531,Cc1cc(C)c(-c2nc3ccccc3s2)[nH]1,0,0.64154285,1543 -186533,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CC1C,0,0.17665306,22153 -186558,COc1ccc(CCNC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1,0,0.21654214,18499 -186564,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1sc2ccccc2c1Cl,0,0.16818614,22886 -186575,c1ccc(Nc2nc(-c3ccccc3)ns2)cc1,0,0.3056226,11803 -186585,CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccncc2)C1=O,0,0.24505319,16119 -186593,Cc1ccc(C(=O)/C=C/c2cc(C#N)n(C)c2C)cc1,0,0.79009646,338 -186602,CN1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1,0,0.42915624,6094 -186612,CCN1CCCC1CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,0,0.31733027,11120 -186615,O=C(NCCC(=O)N1CCc2ccccc21)c1ccccc1Cl,0,0.09833166,28088 -186620,O=C(NCCc1ccc2c(c1)OCCO2)c1ccccn1,0,0.2697778,14258 -186631,COc1ccc(CNCCCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1OC,0,0.38354376,7840 -186654,COc1ccc(C2(C)NC(=O)N(CC3CCCCC3)C2=O)cc1,0,0.26271445,14798 -186690,O=C(Cc1c(Cl)cccc1Cl)OCc1ccccn1,0,0.23498923,16932 -186698,CCOc1ccc(-c2nnc(NC(=O)C3CCCC3)o2)cc1,0,0.20330705,19687 -186742,CN(C)CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0,0.12867352,26224 -186747,O=S(=O)(NC1CCSc2ccccc21)c1ccc(Cl)nc1,0,0.4662918,5030 -186752,O=C(Cc1ccccc1)NCC(=O)N1CCC1,0,0.13476361,25785 -186757,N#Cc1ccc(CN2CCN(C(=O)CC(NC(=O)c3ccccc3)c3ccccc3)CC2)cc1,0,0.2066331,19397 -186764,COc1ccc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,0,0.19862632,20139 -186765,O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N1CCC2CCCCC2C1,0,0.0888603,28512 -186778,O=C(COc1ccccc1)NCC(=O)N1CCCC1,0,0.13273482,25940 -186804,CC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1,0,0.20675884,19380 -186816,Cc1ccc(S(=O)(=O)NC(=O)NCCCN2CCOCC2)cc1,0,0.23682407,16767 -186818,CC(=O)c1ccc(OC(=O)c2nc(-c3ccccc3)oc2C)cc1,0,0.3440004,9626 -186830,CN1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,0,0.3243592,10685 -186840,O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1cc(Cl)ccn1,0,0.48465693,4523 -186851,O=C(Cn1c(=O)cnc2ccccc21)N1CCCc2ccccc21,0,0.17094684,22655 -186854,C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2(C#N)CCCC2)c1,0,0.2713646,14134 -186868,CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1,1,0.30445364,11872 -186881,COc1ccccc1OCCNC(=O)c1ccc2c(c1)CCC2,0,0.34510115,9576 -186889,CC12CCC(=O)N1C(C(=O)OCc1c(Cl)cccc1Cl)CS2,0,0.1500751,24540 -186894,CC1CCCCN1CCCNC(=O)c1ccc(Br)cc1,0,0.27279717,14048 -186910,CN(c1nc2ccccc2[nH]c1=O)C1CCCCC1,0,0.37243286,8299 -186936,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccn2)CC1,0,0.36205542,8823 -186942,CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1,0,0.32788146,10500 -186949,CN(CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)CC(=O)Nc1ccc(F)cc1,0,0.15634473,23960 -186951,NS(=O)(=O)c1ccc(CCNC(c2ccccc2)c2ccccc2)cc1,0,0.34348038,9646 -186965,O=C(OCc1ccc(COC(=O)c2ccc(O)cc2)cc1)c1ccc(O)cc1,0,0.46846583,4974 -186996,CC(C)(c1ccccc1)c1ccc(OCC2CO2)cc1,0,0.37019894,8397 -186997,O=C(O)c1nn(Cc2nc3ccccc3o2)c(=O)c2ccccc12,0,0.22168091,18065 -187017,CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,0,0.5298213,3419 -187031,Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccccn2)n1,0,0.48675984,4476 -187054,COc1ccc(OCCN(C)Cc2c(O)ccc3ccccc23)cc1,0,0.62816316,1727 -187103,COc1ccc2c(-c3ccccc3)cc(=S)[nH]c2c1,0,0.49628377,4191 -187130,CCOP(=O)(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2,0,0.3596087,8919 -187136,COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1,0,0.31865144,11051 -187139,CCC1(CC)NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)C1=O,0,0.14702755,24804 -187149,NC(=O)NC(Cc1ccccc1)C(=O)NCCCSc1ccccc1,0,0.16584346,23091 -187166,CC(=O)Nc1cccc(OCC(=O)NC(C)c2ccc3ccccc3c2)c1,0,0.18006575,21853 -187172,CC1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2S1,0,0.054252177,29392 -187178,Nc1c2c(nn1-c1ccccc1)CCC2,0,0.30748993,11686 -187185,CCOc1cc2c(cc1/C=C/c1noc(C)c1[N+](=O)[O-])OC(C)C2,0,0.70160276,918 -187209,O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c2ccncc12,0,0.55798304,2872 -187223,CCC1(C)NC(=O)N(/N=C/c2ccc(C)s2)C1=O,0,0.46674842,5020 -187225,CC1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)CC(C)O1,0,0.272968,14033 -187267,Cc1cc(C)c(NC(=O)CCCN2CCCC2)c(C)c1,0,0.2335782,17041 -187279,C/C(=N\NC(=O)NC1CCCCC1)c1ccc(Cl)s1,0,0.39611217,7318 -187284,Cc1ccccc1N/N=C/c1c(C)nc2ccccn12,0,0.679662,1135 -187328,Cc1ccc(NC(=O)NCc2nc3ccccc3n2C)cc1,1,0.3807131,7951 -187332,O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccc(O)cc1,0,0.6558377,1373 -187334,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NC1CCCC1,0,0.34083056,9804 -187356,CN(C)S(=O)(=O)c1ccc(C(=O)OCC2CCCO2)cc1,0,0.11904046,26889 -187361,O=C1CSC(c2ccccc2)N1Cc1ccccn1,0,0.22440109,17804 -187382,NC(=O)c1ccc(Oc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1,0,0.4342081,5965 -187410,CC(=O)Nc1ccc(CC(=O)NCCC(c2ccccc2)c2ccccc2)cc1,1,0.26170892,14889 -187427,CN(Cc1ccsc1)C(=O)Cn1cc(Br)ccc1=O,0,0.16213049,23413 -187429,CC(=O)Nc1ccc(SCCC2CCCCN2C)cc1,0,0.22273551,17953 -187450,CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCc3ccccc32)cc1,0,0.2201972,18181 -187453,c1ccc(-c2nc(N3CCOCC3)sc2-c2ccccc2)cc1,0,0.45297408,5426 -187454,Cc1ccc(O)c(C(=O)c2cnc(/N=C(\N)N(C)C)nc2)c1,0,0.4901167,4392 -187468,O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)c1ccco1,0,0.20487158,19554 -187485,Cc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)o1,0,0.09141433,28411 -187510,CCc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccc(OC)cc2)cc1,0,0.6835036,1107 -187511,CC(NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccccn1,0,0.19611368,20364 -187530,Cc1ccc(SC2=C(C(=O)O)CCCC2)cc1,0,0.19887894,20116 -187531,Cc1ccc(COc2ccc(CNCCCN3CCCCCC3=O)cc2)cc1,1,0.33009386,10354 -187542,O=Cc1cn(-c2ccccc2)nc1-c1ccccn1,0,0.6810005,1123 -187554,CCOC(=O)C(=O)C1=CN(Cc2ccccc2)C=C(C#N)C1,0,0.2580796,15167 -187556,Cc1cc(C)c2c(-c3ccc(F)cc3)c(C#N)c(=O)n(C)c2n1,0,0.65490556,1378 -187578,CCOc1ccc(C(=O)NCC(=O)N2CCC3CCCCC3C2)cc1OCC,0,0.14538246,24944 -187587,CCN1CCN(Sc2ccccc2[N+](=O)[O-])CC1,0,0.18488848,21417 -187590,O=C1OCC(c2ccc(Cl)s2)=C1c1ccccc1[N+](=O)[O-],0,0.7110474,841 -187601,Cc1ccc(C(NC(=O)NN2CCN(C)CC2)C(Cl)Cl)cc1F,0,0.12454811,26515 -187604,Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N(C)Cc2ccc3ccccc3c2)cc1C,0,0.2148817,18654 -187607,O=C(NC(Cc1ccccc1)C(=O)N1CCc2ccccc2C1)c1ccccc1,0,0.19795309,20197 -187612,Cc1ccc(N=Cc2c(O)c3ccccc3n(C)c2=O)cc1,0,0.38443175,7804 -187647,O=C(CCCc1cccs1)NCCc1c[nH]c2ccccc12,0,0.25320324,15505 -187648,Cc1ccccc1C(=O)NC(=S)NC1CC1,0,0.291172,12696 -187652,Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1,0,0.35981908,8899 -187664,ClC(Cl)(Cl)c1nc2ccccc2n2nncc12,1,0.4722223,4868 -187668,CN(C)CC1CCCCC1OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,0,0.26074615,14963 -187685,O=C(O)COc1ccc(/C=N/NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1,0,0.61545056,1918 -187699,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,0,0.40064818,7130 -187717,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1,0,0.19708401,20264 -187731,O=C(NCCC(=O)N1CCc2ccccc21)c1ccco1,0,0.07713611,28918 -187752,O=S(=O)(NCCCSc1ccccc1)c1ccccc1F,0,0.21224847,18907 -187761,O=C(N/N=C/c1ccc2ncccc2c1)c1cccc([N+](=O)[O-])c1,0,0.63266075,1671 -187789,C[n+]1cc(-c2ccccc2)oc1-c1ccccc1,0,0.4889508,4429 -187795,Cc1nc(Cl)c(N=Cc2cccc([N+](=O)[O-])c2)c(Cl)n1,0,0.6068054,2051 -187797,O=C(C#Cc1ccccc1)c1ccco1,1,0.44280905,5718 -187798,O=CNc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,0,0.54592216,3085 -187802,O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccnc1,0,0.1432773,25119 -187803,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,0,0.58554476,2373 -187813,O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,0,0.24498798,16125 -187831,O=C(NC(O)C(=O)c1ccccc1)c1ccccn1,0,0.2566064,15277 -187841,O=C(O)/C(=C\c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1,0,0.46800303,4988 -187847,Cc1onc(-c2ccccc2)c1C(=O)Nc1sccc1C#N,0,0.43991625,5804 -187859,CCCNC(=O)CN1CCN(c2cc3ccccc3c(Cl)n2)CC1,0,0.2372262,16727 -187860,NC(=O)C1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1,0,0.38715157,7696 -187862,CCCCCOc1ccc(C(=O)CCC(=O)N2CCCC2)cc1,0,0.21637805,18515 -187863,COc1ccc2cc(C(C)C(=O)NC3CCC(O)CC3)ccc2c1,0,0.32959628,10386 -187864,COc1cc2c(cc1OC)CN(c1ccc3ccccc3n1)CC2,0,0.6161517,1904 -187873,O=C(NC1CCOc2ccccc21)c1ccc(Cl)nc1,0,0.36552387,8620 -187913,Brc1cc2c(cc1CSc1ncccn1)OCO2,0,0.21775909,18405 -187914,c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1,0,0.5485643,3036 -187931,CC(=O)Nc1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)c1,0,0.22379212,17861 -187947,c1cncc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)c1,0,0.53924835,3236 -187948,O=C(O)c1ccc(N/N=C2/CCSc3ccc(F)cc32)cc1,0,0.4548147,5375 -187951,O=C(NC1CCC(O)CC1)c1cccc2cccnc12,0,0.31387004,11317 -187985,O=C(CCC1CCCC1)NNC(=O)c1cc2ccccc2cc1O,0,0.50210726,4050 -187997,COc1ccc(NC(=O)C(C)N(C)Cc2ccc3ccccc3c2)cc1,0,0.32982925,10368 -188002,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1ccccc1,0,0.17217353,22537 -188015,COc1cccc(N2CCN(C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1,0,0.23997636,16499 -188023,CC1(C)OC2CCN3C(C(O)COS3(=O)=O)C2O1,0,0.24073504,16439 -188040,O=S1(=O)N[C@H](c2ccccc2)C[C@H](c2ccc(C(F)(F)F)cc2)O1,0,0.25492913,15387 -188041,CC1(C)OCC(C2CC(c3ccccc3)NS(=O)(=O)O2)O1,0,0.13316528,25909 -188056,O=C1NC2(CCCCC2)CO1,0,0.2697807,14257 -188060,C=CCC1NS(=O)(=O)OC2CCCC12,0,0.11295228,27288 -188071,COc1cccc(N=Nc2ccc3cccnc3c2O)c1,0,0.9096241,46 -188075,NS(=O)(=O)c1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1,0,0.5613321,2817 -188079,CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)c2)=N1,0,0.23774123,16701 -188087,NP(=O)(OCCCCc1ccccc1)Oc1ccccc1Cl,0,0.37031028,8389 -188090,O=S(=O)(NCc1ccccn1)c1ccccn1,0,0.22854468,17472 -188092,CC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2,0,0.15468206,24122 -188093,O=C1NC2(CCCCO2)CO1,0,0.2660275,14556 -188095,COc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cn1,0,0.74221885,613 -188123,O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC1)c1ccc(Cl)cc1,0,0.107471734,27612 -188160,O=S1(=O)NC(C2CC2c2ccccc2)CCO1,0,0.16105506,23528 -188162,Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1,0,0.32088733,10900 -188163,Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1,0,0.33338213,10183 -188167,CC1(C)OC(=O)C=C(CC2NS(=O)(=O)OC3CCCCC23)O1,0,0.22316402,17919 -188169,N#CC(Cc1cccc(CC(C#N)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1,0,0.6248543,1767 -188183,O=C(NCCc1ccccn1)c1cncc(Br)c1,0,0.28113678,13446 -188184,O=S1(=O)NC(c2ccccc2)CC(CC2CCCCC2)O1,0,0.20874724,19223 -188191,O=S1(=O)OCCC(c2ccccc2)N1Cc1ccccc1,0,0.2866535,13045 -188201,NP(=O)(OCCCc1ccccc1)c1ccccc1,0,0.35968357,8908 -188203,O=C1NC2c3ccccc3CC2O1,0,0.22911942,17420 -188207,O=S1(=O)NC2c3ccccc3CC2O1,0,0.27842268,13624 -188208,CC12CCCCC1NS(=O)(=O)OC2,0,0.34498712,9582 -188220,C1=CC(c2cc3ccccc3o2)OC(CCc2ccccc2)C1,0,0.32299417,10781 -188236,CN(CC(=O)N1CCN(c2ccccc2)CC1)C1CCCc2ccccc21,0,0.20201348,19822 -188271,CC1(C)C2CCC1(CS(=O)(=O)NCCc1c[nH]c3ccccc13)C(=O)C2,0,0.21889466,18312 -188273,CN1CCCN(c2ccc([N+](=O)[O-])nc2)CC1,0,0.25907058,15083 -188287,CCc1ccc(C(=O)NNC(=O)CCC2CCCCC2)cc1,0,0.17315981,22451 -188293,COc1cc(C(=O)NCC2(N(C)C)CCCCC2)ccc1OCc1ccccc1,0,0.21741463,18428 -188316,CSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1,0,0.16271403,23363 -188325,CC(=O)Nc1ccc(SCc2ncc(-c3ccccc3)o2)cc1,0,0.39329162,7420 -188350,COc1cc(/C=C/C(=O)N2CCN(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,0,0.74581367,589 -188356,COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)CC1CCCC1)CC2,0,0.15401004,24193 -188359,CC(C)[C@H]1COC(NC2=N[C@@H](C(C)C)CO2)=N1,0,0.23455453,16964 -188364,CC1(C)OC(C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1,0,0.4510702,5482 -188377,O=C(CCCc1ccccc1)c1ccccc1,0,0.26555353,14587 -188378,Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccccc1C(=O)N(C)Cc1ccccc1,0,0.29052663,12737 -188379,CC1CCC(NC(=O)CNC(=O)Cc2cccc3ccccc23)CC1,0,0.18904902,21020 -188388,O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc1,1,0.5167632,3714 -188392,Cc1ccc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)c1,0,0.20144759,19880 -188403,CCOP(=O)(NC(=NC(C)c1ccccc1)NC(C)c1ccccc1)OCC,0,0.2157808,18579 -188419,Cc1cc(C(=O)NC2CCCC2)c2ccccc2n1,0,0.38027075,7972 -188430,CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc3ccccc23)c1C,0,0.6377814,1594 -188434,Cc1noc(C)c1COc1ccc(CC(=O)NCCc2ccccn2)cc1,0,0.14397813,25054 -188447,O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cc3c(cc2O)OCO3)CC1,0,0.334895,10109 -188458,CC(=O)c1ccc(N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)c(F)c1,0,0.13532738,25730 -188489,COc1ccc(-c2cc(C(=O)OCc3ccccn3)c3ccccc3n2)cc1,1,0.64720464,1474 -188561,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0,0.2702896,14217 -188571,COc1ccc2cc([C@H](C)C(=O)N(C)Cc3ccccc3N3CCCC3)ccc2c1,0,0.30540192,11817 -188579,Cc1ccc(-c2nnc(N3CCCCCC3)c3ccccc23)cc1,0,0.25869274,15106 -188587,O=c1[nH]cc(-c2ccc(Br)cc2)n1Cc1ccccc1,0,0.4859002,4500 -188619,O=C(c1ccc2ccccc2n1)N1CCN(Cc2c(F)cccc2Cl)CC1,0,0.35215348,9279 -188635,S=c1[nH]c(-c2cccs2)cn1-c1ccccc1,0,0.2819277,13401 -188636,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccn1)n2CC,0,0.3549254,9143 -188642,CCOC(=O)c1c(C)[nH]c(C(=O)NCCN2CCOCC2)c1C,0,0.20607667,19437 -188646,Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccc[n+]([O-])c1,0,0.3565172,9068 -188682,Clc1ccc(-c2nsc(N3CCOCC3)n2)c(Cl)c1,0,0.22780177,17532 -188698,CCOc1ncccc1C(=O)N=c1sccn1C,0,0.30645266,11747 -188703,NC(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1,0,0.44677308,5600 -188706,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2cccs2)CC1,0,0.22207543,18020 -188713,CC(C)(CNC(=O)C1c2ccccc2-c2ccccc21)N1CCOCC1,0,0.23651339,16799 -188729,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1,0,0.2584277,15129 -188739,O=C(CSCc1ccccc1)NNc1c(F)c(F)cc(F)c1F,0,0.12341334,26609 -188742,Nc1nc(C(c2ccccc2)c2ccccc2)cs1,0,0.22646607,17643 -188749,CN(CC(=O)NCCc1ccccc1)Cc1ccco1,0,0.22901851,17429 -188759,Cc1nc(-c2ccc(NC(=O)C3CC3)cc2)cs1,0,0.27832055,13628 -188760,CC(=O)c1cc(CCC(=O)NC2CCCCCC2)oc1C,0,0.1760325,22211 -188769,Cc1ccc(Sc2ncccc2C(=O)N(C)Cc2cccs2)c(C)c1,0,0.14485796,24984 -188778,Cn1c(N)c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c1=O,0,0.58653796,2357 -188796,CCCc1cc(=O)[nH]c(SCc2nc3ccccc3o2)n1,0,0.16739291,22966 -188804,O=C(NCc1ccncc1)c1ccccc1Nc1ccc(SC(F)F)cc1,0,0.3625947,8800 -188814,Cc1ccsc1CN(C)C(=O)c1ccc(Oc2ccccc2)cc1,0,0.3157202,11207 -188815,Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)ccc2o1,0,0.54187584,3178 -188817,Cc1ccc(COC(=O)Cc2coc3cc(O)ccc23)cc1,0,0.44804162,5565 -188826,O=C(NC1CCOc2ccccc21)c1ccccn1,0,0.48011473,4653 -188852,O=C(NC1CC1)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F,0,0.13595231,25680 -188860,c1csc(-c2nc(N3CCOCC3)c3ccccc3n2)c1,0,0.5042335,4000 -188863,O=C(NCN1CCN(c2ccccc2)CC1)c1cnccn1,0,0.21509483,18636 -188867,O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccn1,0,0.60092455,2135 -188889,Cc1cc(CSc2ccccc2C(=O)O)on1,0,0.09932522,28037 -188905,O=[N+]([O-])c1ccc(NC2CCCC2)c2ccncc12,0,0.42567912,6208 -188967,COc1ccc(S(=O)(=O)c2ccccc2)cc1NC(=O)c1c(F)cccc1F,0,0.52589566,3506 -188999,CC(C)C(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(F)cc1,0,0.33078834,10326 -189011,CCCn1nnnc1COc1ccc(C(N)=O)cc1,0,0.25746003,15209 -189043,O=C(Cc1ccccc1)NCC(=O)N1CCc2ccccc2C1,0,0.20019807,19990 -189051,O=C(CNc1ccc(Br)cc1)c1ccc(Br)s1,0,0.40894067,6822 -189057,Cc1nnc(NCCc2ccccc2)c2ccccc12,0,0.4373789,5870 -189099,O=C(NCC1CCCCC1)c1ccc(=O)[nH]c1,0,0.15968709,23654 -189144,CCOc1ccccc1/C=C(\C#N)C1=CCCC1,0,0.3430429,9670 -189157,CC(=O)Nc1sc(C)c(C)c1C(=O)OCCOc1ccccc1,0,0.31376693,11326 -189160,CN(C)C(=O)C(OC(=O)c1ccc2c(c1)CCCC2)c1ccccc1,0,0.2591845,15070 -189174,Cc1nc2ccc(NC(=O)CCC3CCCC3)cc2s1,0,0.21799597,18383 -189184,COc1ccc(C(C)=O)cc1CN(c1ccccc1OC)S(=O)(=O)c1cccs1,0,0.37136677,8343 -189188,S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1,0,0.24089412,16426 -189213,O=C(NC1CCOc2ccccc21)C1CCCC1,0,0.3829341,7866 -189216,O=C(/C=C/c1cccs1)NC1CCCC1,0,0.18900935,21026 -189218,COc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC,0,0.16792753,22909 -189243,S=C(NCCN1CCOCC1)N/N=C/c1cccs1,0,0.56149834,2814 -189264,CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(COc2ccccc2)cc1,0,0.22320108,17916 -189271,NS(=O)(=O)c1ccc(Sc2ccc3ccccc3c2)nc1,0,0.6156215,1913 -189285,COc1ccc(S(=O)(=O)NCCCCOc2ccc(Cl)cc2)cc1,0,0.40384504,7015 -189299,COc1ccc(OC)c(NC(=O)CN(Cc2ccc(F)cc2)C2CCCCC2)c1,0,0.24348456,16235 -189321,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC1,0,0.14774807,24739 -189330,O=C(OCCOc1cccc(Cl)c1)c1ccc2ncsc2c1,0,0.5089623,3888 -189369,O=C(O)c1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2ccccc12,0,0.13507293,25757 -189372,S=C(NCCCCNC(=S)NCc1ccccc1)NCc1ccccc1,0,0.4341335,5969 -189380,COc1ccc(CCNC(=O)/C=C/c2ccc3ccccc3n2)cc1OC,1,0.28381893,13251 -189381,O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,0,0.33665237,10018 -189397,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NCC(c2ccc(OC)cc2)N(C)C)cc1,0,0.5949008,2219 -189409,CC1(C)CSC(=NCCc2ccccc2)N1,0,0.21044485,19077 -189415,CC(C)C(C)NC(=O)COc1nc2ccccc2nc1N(C)C1CCCCC1,0,0.23519666,16911 -189417,O=C(CCCn1c(=O)oc2ccccc21)N1CCN(c2ccccn2)CC1,0,0.15547676,24046 -189418,CC1CN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)CC(C)O1,0,0.09196673,28385 -189441,Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CC(C)OC(C)C2)cc1,0,0.09612827,28200 -189445,O=C(O)c1nn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c2ccccc12,0,0.116182126,27071 -189467,CC(NC(=O)CCCC1CCCCC1)c1ccc(S(N)(=O)=O)cc1,0,0.22399172,17840 -189496,Cc1ccccc1OCC(O)CNC1CCC(NCC(O)COc2ccccc2C)CC1,1,0.29139084,12669 -189525,COC(=O)C(C)Sc1nc2ccsc2c(=O)n1Cc1ccccc1,0,0.26202086,14859 -189528,CCN(CC(=O)NCc1cccs1)C(=O)C(c1ccccc1)c1ccccc1,0,0.14401045,25049 -189547,O=C1CN(CC(=O)NC2CCCc3ccccc32)CCN1,0,0.17933866,21923 -189549,O=C(c1ccccc1)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,0,0.3691051,8454 -189556,O=C1CC(NC(=O)c2ccc(Cl)cc2)C(=O)N1,0,0.28258207,13351 -189574,Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1,0,0.15830979,23775 -189576,CCOc1ccc(C(C)=O)cc1COC(=O)C(C)N=C1NS(=O)(=O)c2ccccc21,0,0.13188191,26003 -189582,Nc1nc2ccc(Cc3ccncc3)cc2s1,0,0.13029294,26107 -189585,O=C(c1ccc(=O)[nH]c1)N1CCCc2ccccc21,0,0.20505734,19538 -189653,N#C/C(=C\C=C\c1ccccc1)C(=O)N1CCCC1,0,0.3316723,10294 -189655,Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)o1,0,0.68695104,1068 -189674,COc1ccc(OCC(O)CN(CC(O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1,0,0.5791716,2498 -189679,COc1ccc(CCC(=O)N2CCCc3ccccc32)cc1,0,0.24506894,16117 -189686,O=C(O)c1ccc(N2CCCS2(=O)=O)cc1,0,0.056174655,29373 -189691,CC(=O)N1CCN(C(=O)CSc2nnc(C)n2-c2ccccc2)CC1,0,0.04693127,29468 -189695,O=C(OCCN1C(=O)c2ccccc2C1=O)Oc1ccccc1,0,0.18199998,21671 -189697,Cc1ccc(NC(=O)NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(C)c1,0,0.20242284,19779 -189702,O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1,0,0.26354352,14725 -189741,OC(CN1CC=C(c2ccccc2)CC1)c1ccccc1,0,0.30246508,11997 -189764,CN(C)C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1,0,0.13773613,25564 -189780,c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,0,0.4030389,7046 -189857,O=C(O)CSCC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1,0,0.16544181,23129 -189861,CCOC(=O)C(=CNc1nc(-c2ccccc2)c(C(=O)Nc2ccc(-c3ccccc3)cc2)s1)C(=O)OCC,1,0.6706581,1223 -189900,CC1CCCC(C)N1C(=O)COC(=O)CCC1CCCC1,0,0.2525087,15552 -189906,S=c1[nH]nc(-c2c[nH]c3ccccc23)o1,0,0.30106273,12085 -189936,O=C(Nc1n[nH]c(=S)s1)c1ccco1,0,0.24444029,16154 -189997,COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C12CC3CC(CC(O)(C3)C1)C2,0,0.20305993,19722 -190009,O=C(CCc1c[nH]c2ccccc12)NCc1ccncc1,0,0.21569256,18588 -190011,O=C1NC(=O)C(c2cccs2)(c2cccs2)N1,0,0.24021594,16480 -190016,CCn1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,0,0.38297603,7864 -190019,CC(Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1ccncc1,0,0.28697035,13013 -190062,O=C1CNC(=S)N1CCCc1ccccc1,0,0.17732097,22095 -190084,CCN1CCCC1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0.25149494,15642 -190086,COc1cccc(C=Nc2ccc3c(c2)CCC3)c1O,0,0.56665194,2726 -190088,Cc1ccc(N2C(=O)CCC(C(=O)O)C2c2cccs2)cc1,0,0.1536858,24231 -190095,COc1ccc(N2CCN(CCc3ccncc3)CC2)cc1,0,0.18043186,21812 -190128,Cn1cc(C(=O)NC2CC2)c2ccccc21,0,0.1399553,25387 -190131,CN(C)C(CNC(=O)c1ccc(C2SCCS2)cc1)c1ccccc1,0,0.2565347,15283 -190153,COc1ccccc1/C=C/C(=O)NCCc1ccccn1,0,0.19628358,20339 -190161,O=C(CCc1ccccc1)OCCOC(=O)CCc1ccccc1,0,0.23936328,16550 -190176,O=C(COc1ccc(Cl)cc1)NCCNc1ccc([N+](=O)[O-])cc1,0,0.22754335,17551 -190217,CN(CCOc1ccccc1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0,0.35011914,9360 -190231,O=C(NC1CCOc2ccccc21)c1ccc(=O)[nH]c1,0,0.3058404,11789 -190234,O=C(NCCSCc1ccco1)c1ccc(=O)[nH]c1,0,0.12613246,26395 -190237,CN(C)C1(CN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1,0,0.5185759,3681 -190244,Cc1cc(NCC2CCCCC2)nc2ccccc12,0,0.29725114,12305 -190250,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCN3C(=O)c4ccccc4C3=O)c2)CC1,0,0.06451114,29218 -190285,Cc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1,0,0.26181546,14876 -190367,Cc1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1,0,0.5295849,3425 -190368,COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccco1,0,0.21101564,19016 -190381,O=C1NC(=O)C2(CCCCCCCCCCC2)N1,0,0.190708,20883 -190400,CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3)cc1)n2C,0,0.4079036,6862 -190415,Clc1ccc2c(NCc3ccccn3)ccnc2c1,0,0.44848773,5547 -190432,O=C1CCCN1CCCNc1ncccc1[N+](=O)[O-],0,0.21130408,18994 -190478,O=S(=O)(Nc1ccc2[nH]ncc2c1)c1ccccc1Cl,0,0.4205692,6385 -190494,O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccn1)c1cccs1,0,0.1239422,26574 -190497,NC(=O)c1oc2ccccc2c1NC(=O)CS(=O)(=O)c1ccccc1,0,0.22057407,18148 -190501,O=C(c1ccccc1)c1ccc(-n2cnnc2)c([N+](=O)[O-])c1,0,0.47893992,4685 -190513,c1csc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1,0,0.46999383,4930 -190557,O=C(c1ccc[nH]c1=S)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1,0,0.31705275,11131 -190581,O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1,0,0.54227716,3165 -190615,O=C(CC1CC2CCC1C2)NCCc1ccc(Cl)cc1,0,0.16339973,23298 -190636,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCc2ccccc21,0,0.19915646,20085 -190641,COc1ccc2cc(/C=C/C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)ccc2c1,0,0.47066566,4915 -190665,Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0,0.4148733,6588 -190689,O=C(c1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,0,0.56131846,2819 -190714,O=c1c2ccccc2cnn1Cc1nnc(-c2cccs2)o1,0,0.29801872,12271 -190735,CN1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1,1,0.658767,1342 -190753,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccn1,0,0.19924401,20070 -190763,Cc1c(C)n(CC(O)CN2CCN(C)CC2)c2ccccc12,0,0.21911019,18287 -190790,CS(=O)(=O)c1ccccc1C(=O)Nc1ccc2sccc2c1,0,0.38938126,7591 -190803,CCOc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC,0,0.104056254,27800 -190821,c1csc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)c1,0,0.4419869,5743 -190848,N#CCSc1ccc2nc(-c3ccccc3)cn2n1,0,0.3536688,9218 -190862,O=C(NCCc1ccccn1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,0,0.11991508,26827 -190893,CN(C)S(=O)(=O)c1ccc(C(=O)OCC2COC(C)(C)O2)cc1,0,0.1306419,26092 -190903,O=C1CC2(CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)Oc2ccccc21,0,0.3969715,7284 -191110,Nc1cccc2c1C(=O)N(Cc1nnc(-c3ccccc3Br)o1)C2=O,1,0.5295597,3427 -191157,CC1CCCC(C)N1CCCNC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,0,0.13407893,25842 -191192,CC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)CC1,0,0.20156272,19868 -191197,CCc1ccccc1NC(=O)CCc1c(C)nc(SC)nc1C,0,0.36298236,8774 -191255,COc1ccccc1CNC(=O)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1,0,0.26011822,15002 -191279,Cc1nnc(SCC(=O)NC2CCCC2)n1CCc1ccccc1,0,0.19214678,20752 -191365,Cc1ccccc1CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccncc1,0,0.162089,23422 -191426,O=C(NC1CCCC1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1,0,0.13997486,25384 -191433,CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccco4)n3)ccc21,0,0.36743742,8531 -191434,COc1cccc(NC(=O)N2CCCC(C(=O)NC3CCCCC3C)C2)c1,0,0.19460414,20518 -191443,Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc2c(c1)OCO2,0,0.12640652,26377 -191462,COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2cnc3ccccc3c2)cc1,0,0.22412491,17834 -191482,Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccco3)c3nnnn3c2c1,0,0.5247947,3534 -191539,C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1cccs1,0,0.11222331,27342 -191633,S=c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]1,0,0.4944877,4251 -191747,Cc1ccc(/C=N\NC(=O)Cc2noc3ccccc23)cc1,0,0.4568471,5310 -191753,CCCc1ccccc1OCCNS(=O)(=O)c1cc2c(cc1C)OCC(=O)N2,0,0.33442792,10126 -191771,c1ccc2c(c1)Cc1cc3ccccc3nc1-2,0,0.5634072,2786 -191791,COC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)OC)c1,0,0.31924027,11008 -191795,Cc1nnc(SC(C)C(=O)Nc2ccc3ccccc3c2)[nH]c1=O,0,0.22886984,17443 -191803,O=c1[nH]c2c(oc3ccccc32)c(=O)n1Cc1ccccc1,0,0.45447662,5388 -191849,O=C1COc2ccc(NC(=O)c3ccccc3C(=O)O)cc2N1,0,0.114704624,27180 -191872,O=[N+]([O-])/C=C1\C=CC=CN1Cc1ccc(Cl)cc1,0,0.4135892,6643 -191886,OCc1c[nH]c(=S)n1CCOc1cccc(C(F)(F)F)c1,0,0.21064,19059 -191890,CCn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O,0,0.14988503,24559 -191934,O=C1CCC(c2ccc3c(c2)CCC3)=NN1,0,0.3989922,7201 -191935,N#Cc1c(-c2ccc3c(c2)OCO3)cc[nH]c1=O,0,0.5518208,2984 -191992,COCc1cc(=O)[nH]c2cc(NC(=O)c3cccc(OC)c3)c(C)cc12,0,0.48343897,4558 -192052,CCOc1ccc(NC(=O)/C=C/C(=O)NCc2ccc(OC)cc2)cc1,0,0.42489532,6236 -192124,O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1,0,0.5561592,2910 -192152,COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(C)sc2c1,0,0.15682489,23920 -192182,COc1cc(NC(=O)c2sc(C)nc2C)c(OC)cc1NC(=O)c1ccccc1,0,0.5923797,2256 -192222,COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15C2C)C43,1,0.2056867,19474 -192226,Nc1c2c(nn1-c1ccc(C(=O)O)cc1)CNC2,0,0.18827878,21088 -192241,O=c1ccc2cc(S(=O)(=O)NCCCc3ccccc3)ccc2[nH]1,0,0.3700989,8401 -192268,COc1ccc(CN2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)c(OC)c1OC,0,0.3249434,10658 -192294,COc1cc2[nH]c(=S)nc(NCc3cccnc3)c2cc1OC,0,0.40318713,7038 -192298,NS(=O)(=O)c1cccc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cccc(S(N)(=O)=O)c2)(C4)C3)c1,0,0.1758671,22227 -192309,Cc1ccc(N(O)C(=O)NCCCCNC(=O)N(O)c2ccc(C)cc2)cc1,0,0.15176623,24392 -192315,CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CC3)c(=O)c2c1,0,0.21257488,18873 -192316,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC3)c21,0,0.18351364,21548 -192317,Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC3CCCC3)cc12,0,0.37904435,8026 -192324,S=c1[nH]c2ccccc2n2c(=S)[nH]nc12,0,0.25789234,15176 -192333,O=C(Nc1ccccc1C(=O)O)C1=NN=CC1,0,0.08282753,28730 -192335,CCOC(=O)c1cc2c(ccc3nc(C)c(C)c32)[nH]c1C,1,0.7261189,722 -192420,NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1,0,0.25324765,15502 -192429,Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5[nH]4)n3)[nH]c2c1,0,0.8263103,194 -192433,Cc1c(-c2ccc(OCc3ccccc3)cc2)nc2ccccc2c1C(=O)O,0,0.5010011,4080 -192477,O=C1NC(=S)N/C1=C/c1cccc2ccccc12,0,0.7263535,721 -192481,CCCCc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1,0,0.321988,10837 -192487,COc1cccc(OCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)c1,0,0.7583461,508 -192517,CCCOc1ccc(C(=O)CCNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,0,0.3369795,9992 -192525,CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2ccc(NC(C)=O)cc2)c1C,0,0.5497077,3024 -192526,Cc1ccc(C(=O)Nc2cc3[nH]c(=O)oc3cc2C)cc1,0,0.5999604,2146 -192534,Fc1cc2[nH]c(=S)[nH]c2c(Br)c1N1CCSCC1,0,0.44117448,5761 -192541,COc1ccc(Cc2nnc(Nc3ccccc3)s2)cc1Br,0,0.32285425,10788 -192560,COc1ccc(Nc2ccccc2NC(=O)c2ccccc2Br)cc1,0,0.59769017,2174 -192561,O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(=O)[nH]c1,0,0.22597888,17682 -192568,Nc1cc(=O)[nH]c(SCCCC(=O)c2ccc(Br)cc2)n1,0,0.091800004,28396 -192583,COc1ccccc1CNC(=O)C(NC(=O)Nc1ccccc1)C(C)C,0,0.14883786,24652 -192585,COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O,0,0.85276514,132 -192591,COC(=O)c1cc(Cn2nc(C(=O)O)c3ccccc3c2=O)oc1C,0,0.09932157,28038 -192595,NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1,0,0.47223797,4867 -192624,OC(CNCCc1c[nH]c2ccccc12)c1ccccc1,0,0.3467809,9506 -192626,CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)cc1,0,0.17487976,22314 -192637,O=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1,0,0.11525037,27133 -192648,Cc1[nH]c(=O)c(C#N)cc1-c1csc(-c2ccccc2)n1,0,0.66494393,1279 -192673,S=c1nc[nH]c2c1cnn2-c1ccccc1,0,0.26448238,14655 -192678,S=C(NCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,0,0.22846735,17482 -192691,COc1ccc(S(=O)(=O)NCCc2ccccc2)c2cccnc12,0,0.5731916,2603 -192714,COC(=O)c1cc(OC(=O)c2ccc(=O)[nH]c2)cc(C(=O)OC)c1,0,0.2109031,19030 -192741,CN1CC(=O)N/C1=N\C(=O)Nc1ccc(O)cc1,0,0.2292569,17406 -192744,CC(=O)c1ccc(OCCCC(=O)Nc2cccc(-c3nn[nH]n3)c2)cc1,0,0.24324061,16259 -192784,S=C(NCc1ccccc1)Nc1cccc2cnccc12,0,0.28100917,13454 -192785,NC(=O)c1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1,0,0.23846358,16636 -192797,COc1ccc(C(CC(=O)NC(C)c2ccc(-c3ccccc3)cc2)NC(C)=O)cc1,0,0.22530413,17726 -192801,O=C1c2ccccc2NC(c2cc(Cl)cc(Cl)c2O)N1Cc1cccnc1,0,0.6903367,1026 -192803,Cc1ccc(S(=O)(=O)NC(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,0,0.21061017,19061 -192824,Cc1cnc(=O)[nH]c1SCC(=O)c1ccc(F)cc1,0,0.14972934,24573 -192839,O=c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1,0,0.40732992,6887 -192847,CCn1c2ccccc2c2cc(NC(=O)CNCc3ccccc3OC)ccc21,1,0.6858207,1085 -192881,O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)o2)nc2ccccc12,0,0.52729326,3474 -192896,CN(CCOc1ccc(Br)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1,0,0.22779918,17533 -192897,COc1ccc(C2CCCCCN2Cc2nc3ccccc3c(=O)n2CC(N)=O)cc1,0,0.24326262,16256 -192899,O=C(Cc1cccs1)NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0.25842705,15130 -192907,CNS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)c1,0,0.14066195,25321 -192921,O=C(O)c1cc2ccccc2c(N=Nc2cccnc2)c1O,0,0.2704129,14209 -192923,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1,0,0.19834761,20163 -192939,COc1ccccc1NS(=O)(=O)c1ccc2nc(CCl)[nH]c2c1,0,0.63727236,1600 -192950,COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1,0,0.25480342,15395 -192954,N#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1,0,0.5668428,2720 -192962,Nc1ccc2nc(-c3ccc(-c4nc5ccc(N)cc5[nH]4)cc3)[nH]c2c1,0,0.78214103,374 -192965,CCS(=O)(=O)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1,0,0.2790228,13579 -192978,Cc1ccc(-c2csc(Cc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)n2)cc1,0,0.47560853,4775 -193037,O=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCCO2,0,0.2893468,12825 -193052,c1cncc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1,0,0.42405754,6262 -193059,COc1cccc(/C=C/C(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1OC,0,0.3110163,11481 -193095,CC(=O)c1c(C)[nH]c(C(=O)NCCc2c[nH]c3ccccc23)c1C,0,0.5197602,3655 -193096,N#Cc1ccsc1NC(=O)c1cccc(-n2cnnn2)c1,0,0.2771747,13724 -193097,O=C(NNc1cc(C(F)(F)F)ccc1Cl)c1ccc(=O)[nH]c1,0,0.35086218,9329 -193102,S=C(NCCc1ccccc1)Nc1ccc(N2CCCCC2)cc1,0,0.36423904,8690 -193104,CNc1ccccc1C(C)(C)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1,0,0.44879857,5541 -193111,O=c1[nH]c2ccccc2c2cn(-c3ccccc3)nc12,0,0.601551,2120 -193115,O=C1NC(=O)C(Sc2ccccc2[N+](=O)[O-])C(=O)N1,0,0.30861673,11618 -193131,Cc1cc(C(=O)Nc2sccc2C#N)c2ccccc2n1,0,0.55735123,2886 -193153,O=C(O)c1nn(Cc2csc(-c3ccccc3)n2)c(=O)c2ccccc12,0,0.18231115,21644 -193163,NS(=O)(=O)c1ccc(CCNC(=O)c2ccc[nH]c2=S)cc1,0,0.30210477,12024 -193193,CCCCn1c(Cn2nc(C(=O)O)c3ccccc3c2=O)nc2cc(S(N)(=O)=O)ccc21,0,0.24426559,16170 -193207,COc1ccc2c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)coc2c1,0,0.44431394,5678 -193241,COc1ccc(NC(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1,0,0.26094574,14950 -193267,O=C(Nc1ccc(NC(=O)N2CCN(c3ccccc3O)CC2)cc1)N1CCN(c2ccccc2O)CC1,0,0.35107762,9321 -193281,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1,0,0.34989366,9368 -193287,O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccncc1,0,0.51541144,3742 -193313,NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)COc2ccccc2)cc1,0,0.18449713,21450 -193316,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c2ccncc12,0,0.50284165,4032 -193322,O=c1[nH]c(=S)[nH]c2nc(-c3cccs3)cc(C(F)(F)F)c12,0,0.6940428,993 -193328,C=CCn1c(=S)[nH]c2cc(-c3ccccc3)sc2c1=O,0,0.20611313,19434 -193350,CCOc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1OCC,0,0.117758065,26963 -193354,Cc1cc(C)nc(N/N=C2/CCSc3ccc(F)cc32)n1,0,0.60526556,2066 -193358,O=C(NCCc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])c[nH]c1=O,0,0.48319715,4566 -193360,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CC1,0,0.39103115,7515 -193361,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(COc2ccccc2)cc1,0,0.35938832,8934 -193373,Cc1csc(NC(=O)c2cnc3ccccc3n2)n1,0,0.34330425,9658 -193389,O=C(CNS(=O)(=O)Cc1ccccc1)NCc1ccccc1,0,0.26906344,14307 -193396,CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1,0,0.19993548,20019 -193400,N#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1,0,0.2929099,12570 -193410,Nc1nc(O)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]1,0,0.46176076,5173 -193431,CC1CCN(C(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sccc32)CC1,0,0.17047086,22689 -193436,CC(=O)Nc1ccc(NC(=O)CC2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1,0,0.22111122,18117 -193444,O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1cccs1,0,0.7633538,474 -193471,CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(Br)cn1,0,0.22028117,18175 -193481,CCn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O,0,0.14988503,24560 -193499,CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cccc3ccccc23)cc1,0,0.31704333,11132 -193517,Cc1cc(C)n(CCNC(=O)c2ccco2)n1,0,0.21982117,18215 -193529,Cc1csc(N2CCN(c3cc4nc(-c5ccncc5)[nH]c4cc3Cl)CC2)n1,0,0.4646195,5076 -193552,O=C(CSc1nc2ccccc2c2c1CCCC2)N1CCOCC1,0,0.13695571,25618 -193569,Cc1nonc1NC(=O)CSc1cn[nH]n1,0,0.15994507,23629 -193619,NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1,0,0.07095025,29079 -193646,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.14972082,24575 -193650,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1,0,0.101562686,27926 -193655,NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.19635871,20331 -193656,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2cccc3ccccc23)cc1[N+](=O)[O-],0,0.16304381,23332 -193659,CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])CC1,0,0.15069658,24482 -193660,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1,0,0.09771477,28123 -193663,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1,0,0.10849758,27549 -193664,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1,0,0.16635127,23054 -193667,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1,0,0.10849758,27550 -193668,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1,0,0.1581121,23787 -193669,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1,0,0.17506354,22292 -193670,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.16451359,23209 -193671,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CC3CCC2C3)c([N+](=O)[O-])c1,0,0.15076043,24472 -193676,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])c1,0,0.15160412,24405 -193677,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1,0,0.13911481,25463 -193678,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1,0,0.15753463,23845 -193683,O=C(NCCCN1CCOCC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCN1CCOCC1,0,0.12914695,26189 -193687,COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.07819029,28889 -193688,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.1546947,24121 -193690,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.118621446,26915 -193691,O=C1[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1,0,0.1001714,27992 -193692,O=C1[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1,0,0.18345994,21555 -193696,CCN1C(=NCCN2CCOCC2)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.070855826,29083 -193700,CCN1C(=NCCOC)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.07066901,29090 -193707,CCN1C(=NCCc2cccs2)N[C@@H](c2cccs2)C(C(=O)OC)=C1C,0,0.10562487,27716 -193709,COC(=O)C1=C(C)N(Cc2ccccc2)C(=NCCCCO)N[C@H]1CCc1ccccc1,0,0.11249927,27323 -193720,CCN1C(=NCCc2c[nH]c3ccccc23)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.3154979,11216 -193721,CCN1C(N(C)CCc2cccs2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,0,0.28770724,12954 -193722,COC(=O)C1=C(C)N(CC2CC2)C(=NCCN2CCOCC2)N[C@H]1c1ccccc1,0,0.065673985,29195 -193723,CCN1C(=NCCc2cccnc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.20549633,19498 -193725,CCN1C(=NCCc2cccs2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.2039202,19634 -193733,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,0,0.16035709,23594 -193734,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.3169754,11135 -193745,C[C@@]12C(=O)N(Cc3ccc(-c4ccccc4)cc3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12,0,0.09134892,28415 -193746,O=C1[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1,0,0.12671433,26356 -193748,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.06726956,29150 -193751,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.20454392,19588 -193754,C[C@@]12C(=O)N(CC3CC3)CC(=O)N1[C@H](C1CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12,0,0.0464003,29471 -193755,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.0853491,28641 -193762,CC(=O)OCC1OC(OCc2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(COC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)nn5)O4)O3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.17510095,22287 -193766,CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.12896405,26202 -193767,O=C1c2ccccc2C(=O)N1CCCc1cn(C[C@H]2CC[C@@H]([C@@H]3CC[C@H](Cn4cc(CCCN5C(=O)c6ccccc6C5=O)nn4)O3)O2)nn1,0,0.13679403,25628 -193776,CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.14259927,25168 -193782,c1ccc(-c2cn(C[C@H]3CC[C@H](Cn4cc(-c5ccccn5)nn4)O3)nn2)nc1,0,0.2800718,13516 -193785,c1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccccn6)nn5)O4)O3)nn2)nc1,0,0.24267422,16296 -193793,COC(=O)C1[C@H]2SC(C)(C)C(C(=O)OC)N2C(=O)N1Cc1nc2ccccc2s1,0,0.13500743,25763 -193794,CCCCNC(=O)O[C@@H]1C[C@H]2CCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.15621552,23973 -193797,O=C(C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1Cc1ccccc1)Nc1ccccc1,0,0.19074462,20877 -193808,O=C(C[C@H]1C(=O)N(CCc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1,0,0.19293967,20679 -193819,CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)Cc2ccc(F)cc2)c1,0,0.31325436,11348 -193828,O=C(O)CCCCCCCCc1cn(CCc2c[nH]c3ccccc23)nn1,0,0.22043073,18162 -193832,COc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1,0,0.7947651,305 -193854,CCCCN1C[C@H](Cc2ccccc2)[C@@H](CC(=O)Nc2ccccc2)C1=O,0,0.17138286,22615 -193859,O=C1CC[C@@H](OCc2ccccc2)CCN1CC[C@H](Sc1ccccc1)c1ccccc1,0,0.24361399,16224 -193864,O=C(NC1CCC(=O)N(CCOc2ccccc2)CC1)OCc1ccccc1,0,0.16831478,22875 -193869,CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1,0,0.13896462,25469 -193870,[N-]=[N+]=N[C@@H](CCN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O)c1ccccc1,0,0.104782924,27763 -193874,CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CCCCC1,0,0.14270298,25161 -193877,CCCCN1C[C@H](Cc2ccccc2)[C@@H](CC(=O)NCc2ccc(OC)cc2)C1=O,0,0.17156316,22595 -193887,[N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](OCc2ccccc2)CCC1=O,0,0.21805891,18377 -193898,Cc1ccc(CNc2cc(N3CCN(c4nc(-c5ccccc5Br)cs4)CC3)c(Cl)cc2[N+](=O)[O-])cc1,0,0.69801545,955 -193903,O=[N+]([O-])c1cc(Cl)c(N2CCN(c3nc(-c4ccccc4Br)cs3)CC2)cc1NCCN1CCCCC1,0,0.55320174,2964 -193921,C/C(=N\NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1,0,0.60790235,2036 -193924,COc1ccc(/C=N/NC(=O)c2cc(C)oc2C)cc1OCc1ccccc1,0,0.651949,1416 -193939,COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccc(Nc2ccccc2)cc1,0,0.37162763,8332 -193940,COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1,0,0.07239779,29043 -193993,CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)ccc21,0,0.15118527,24440 -194016,Cc1c(NC(=O)CSCc2ccco2)c(=O)n(-c2ccccc2)n1C,0,0.13185693,26005 -194021,Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NC2CC2)C1,0,0.06147104,29284 -194095,CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21,0,0.52375495,3557 -194130,COc1ccc2cc3cc(C(=O)N4CCN(C5CCCCC5)CC4)oc3nc2c1,0,0.47912076,4681 -194175,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1,0,0.098886535,28061 -194177,C[C@H]1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1,0,0.23529275,16899 -194178,Cc1cc(COC(=O)C2N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2(C)C)on1,0,0.15632868,23962 -194194,COc1ccc(-n2nc(C(=O)N3CCC(N4CCCCC4)CC3)c3c4ccccc4n(C)c3c2=O)cc1,0,0.39048415,7535 -194235,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N1CCc2ccccc2C1,0,0.2237152,17869 -194236,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1,0,0.16700807,23006 -194237,CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)CC1,0,0.100893244,27960 -194241,O=C(CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)OCc1ccccc1,0,0.10391362,27807 -194242,CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[nH]c2C(=O)NCC(=O)OCc2ccccc2)CC1,0,0.08489725,28654 -194257,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1,0,0.2090108,19200 -194263,CCC(C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1,0,0.40375796,7020 -194267,CCc1c(C(=O)NC2CCCc3ccccc32)[nH]c(C)c1C(C)=O,0,0.60197586,2114 -194323,Cn1cc(C(=O)N2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21,0,0.15512161,24078 -194437,CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)N2CCOCC2)cn3C)CC1,0,0.09257917,28359 -194462,Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN(Cc3ccccc3)C(C)C)c(C)o2)cc1,0,0.06676975,29166 -194479,Cc1ccc(/C=N/NC(=O)c2cccc3ccccc23)o1,0,0.8060331,256 -194496,CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cccnc1,0,0.21022896,19097 -194499,CC(Oc1cccc2cccnc12)C(=O)N/N=C/c1ccc2c(c1)OCO2,0,0.71928674,777 -194500,C/C(=N\NC(=O)CNC(=O)c1cccc(F)c1)c1ccc2ccccc2c1,0,0.23899582,16580 -194528,COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCC4)CC3)c(C)o2)cc1OC,0,0.16668496,23027 -194598,O=C(N/N=C/c1ccncc1)c1cc(C2CC2)nc2ccccc12,0,0.7341006,666 -194602,O=C(N/N=C/c1cccnc1)c1cc(C2CC2)nc2ccccc12,0,0.5697766,2668 -194677,CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1,0,0.821851,204 -194720,O=C(NCCCN1CCOCC1)c1cc2c(s1)-c1ccccc1OC2,0,0.40972707,6781 -194736,N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN12,0,0.4310736,6046 -194845,CC1CCCCC1NC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1,0,0.124892265,26487 -194898,CC(NC(=O)C(=O)N1CCCCC1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1,0,0.09215254,28377 -194974,Cc1cc(C(=O)N2CCc3ccccc3C2)on1,0,0.29926503,12201 -194997,CCOC(=O)N1CCC(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1,0,0.3278429,10502 -195028,O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2ccccc2)CC1,0,0.16813007,22892 -195051,CCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(Cc2cccnc2)C4C(=O)NC2CCCCC2)cc1,0,0.21538338,18610 -195177,O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1,0,0.14425816,25035 -195213,CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)CC1C,0,0.26352406,14728 -195263,CC(C)C1Nc2ccc(C(=O)NCc3ccco3)cc2NC1=O,0,0.27116507,14155 -195301,CC1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)CC1,0,0.23184274,17189 -195378,O=C(c1noc2c1CCCC2)N1CCc2ccccc2C1,0,0.2493463,15800 -195406,Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)c1,0,0.33257252,10230 -195454,COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)cc3)c(=O)c2cc1OC,0,0.22975704,17365 -195623,O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc21,0,0.16183074,23445 -195711,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)no1,1,0.18539754,21371 -195722,O=C(COC(=O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1)c1ccc(F)cc1,0,0.19551085,20419 -195726,CCc1ccc(-c2nc3cc4[nH]c(=O)c(C)nc4cc3n2CC2CCCCC2)cc1,0,0.67709374,1169 -195727,Cc1nc2cc3c(cc2[nH]c1=O)nc(C1CCCCC1)n3CC1CCCCC1,0,0.45712173,5298 -195829,Cc1c(NC(=O)c2c([N+](=O)[O-])cnn2C)c(=O)n(-c2ccccc2)n1C,0,0.35789806,9006 -195830,CN(C(=O)CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)C1CCCCC1,0,0.15484372,24105 -195836,Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3C3CCCCC3)c(=O)n2c1,1,0.9359779,30 -195904,O=C1NC(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)S1,0,0.25533968,15363 -195922,CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1,0,0.41691428,6522 -195924,COc1cc(SC)ccc1C(=O)Nc1cccc(C2OCCCO2)c1,0,0.36621356,8589 -195965,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc3c2CCCC3)cc1NN1CCCCC1,0,0.32882038,10434 -195972,O=C(c1ccc(Cl)cc1)c1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1,0,0.6948908,983 -195986,CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(OC)c2)S3)CC1,0,0.6447633,1502 -196017,CCN1CCc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2C1,0,0.7743441,414 -196055,Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)C(=O)N1,0,0.45543504,5352 -196066,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc3ccccc23)cc1NN1CCCCC1,0,0.43982637,5808 -196070,CC1(C)Cc2cccc(Oc3cc(NN4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2O1,0,0.3543211,9190 -196074,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cncc(Cl)c2)cc1NC1CCCCCCC1,0,0.40881303,6824 -196075,CCCCn1c(C2CCCCC2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.41437724,6609 -196076,CCCCn1c(-c2cccnc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.4191504,6432 -196077,CCCCn1c(CCc2ccccc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.34001797,9842 -196078,CCCCn1c(-c2cccc3ccccc23)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21,0,0.64877,1455 -196140,COc1ccc(/C=C2\Sc3ccc(C(=O)NC4CC4)cc3N(C)C2=O)cc1OC,0,0.7349866,658 -196276,O=C(O)CCCn1cc(NC(=O)c2sc3ccccc3c2Cl)cn1,0,0.20611446,19433 -196295,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3n2)cc1,0,0.57192177,2641 -196322,O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1Cl,0,0.16884574,22824 -196359,CN1C(=O)/C(=C\c2ccccc2F)Sc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc21,1,0.71649176,797 -196414,NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(SCc4ccc([N+](=O)[O-])cc4)nc3c2)CC1,0,0.21667308,18489 -196416,CC1CCN(CCCn2c(SCC(=O)NC3CCCC3)nc3ccccc3c2=O)CC1,0,0.14772926,24743 -196437,Cc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncn(CC(=O)N3CCCC3)c(=O)c12,0,0.31038353,11515 -196476,O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1c(F)cccc1F,0,0.2591299,15074 -196478,COc1ccc(Cc2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)cc1,0,0.30588004,11785 -196492,Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.22333017,17904 -196591,Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,0,0.09419414,28286 -196675,CC1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCCCCC3)c2c1,0,0.12998249,26131 -196689,CC(C(=O)NC1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O,0,0.099987164,27999 -196717,COCCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12,0,0.31009832,11529 -196746,COc1ccc(CCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1OC,0,0.070231564,29096 -196753,COc1ccccc1CCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21,0,0.1598661,23639 -196796,COc1ccc(-c2nc3ccc(C(=O)NCCCN4CCOCC4)cc3nc2-c2ccc(OC)cc2)cc1,0,0.6682547,1247 -196897,O=C(NCC1CCCO1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,0,0.20570482,19471 -196929,CCOC(=O)N1CCN(C(=O)CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,0.109902605,27478 -196937,CC1CCN(S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)CC1,0,0.24390838,16200 -196939,Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)n[nH]1,0,0.21347249,18784 -196946,Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2,0,0.14228694,25193 -197148,O=C(NCCN1CCCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,0,0.57104015,2653 -197160,O=C(NCC1CCCO1)c1cnn2c(C(F)F)cc(C3CC3)nc12,0,0.332528,10234 -197166,COC(=O)C1CCN(C(=O)c2ccc3nccnc3c2)CC1,0,0.15379801,24217 -197173,Cc1cc(-c2nnc(SCCC(=O)Nc3ccccc3)o2)no1,0,0.11017955,27462 -197250,O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N1CCCCC1,0,0.5128761,3801 -197259,Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1,0,0.15233189,24338 -197266,CCc1ccc(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)cc1,0,0.15663262,23942 -197278,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12,1,0.97886974,2 -197291,O=C(CN1CCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2,0,0.16805184,22899 -197296,CC1Cc2ccccc2N1C(=O)c1ccc2nccnc2c1,0,0.28523198,13141 -197303,Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)o1,0,0.3566659,9060 -197339,CCOc1ccc2nc(SCC(=O)NC3CC3)sc2c1,0,0.1906497,20887 -197351,Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1,0,0.39815384,7241 -197361,CCOc1cc(C(=S)N2CCN(C)CC2)ccc1OCC(=O)N1CCCC1,0,0.1467742,24834 -197370,COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1,0,0.32240325,10808 -197387,O=C(c1ccco1)N1CCC(Nc2ccccc2Cl)CC1,0,0.2534606,15494 -197400,CCOC(=O)c1ccc(NC(=S)N2CCCC(C(=O)N3CCCC3)C2)cc1,0,0.1658429,23092 -197431,CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCC2CCCO2)CC1,0,0.3415694,9762 -197444,O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,0,0.22901589,17430 -197446,CC1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1,0,0.5798727,2484 -197469,CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,0,0.17985909,21867 -197536,COc1ccc(NC2CCCN(C(=O)CCOc3ccccc3)C2)cc1,0,0.23140574,17213 -197549,COc1ccccc1C(=O)Nc1ccc2c(c1)CN(Cc1cnc(C)s1)CC2,0,0.46510538,5066 -197579,O=C1CN(C(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)CCN1,0,0.16877058,22832 -197592,Cc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cs1,0,0.16721359,22984 -197698,CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)OCCO2,0,0.22695406,17608 -197707,CC1CCc2sc(C(=O)N3CCN(c4ncccn4)CC3)cc2C1,0,0.24569778,16071 -197722,Cc1ccc(NC2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C,0,0.37542742,8179 -197817,COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4nccs4)CC3)c2)c1,0,0.40871647,6825 -197850,Cc1cc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n[nH]1,0,0.17147648,22603 -197856,CC1CCN(Cc2nnnn2CCCC(=O)NCCc2cnn(C)c2)CC1,0,0.14385378,25066 -197877,O=C1N=NC(=O)N1c1ccccc1,0,0.24333167,16246 -197879,O=S1OCCN1c1ccccc1,0,0.25457555,15417 -197901,O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCC1,0,0.2561169,15316 -197950,COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc(C)c4C)CC3)nc(C)n12,0,0.24622373,16029 -197956,COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CCCCC3)nc(C)n12,0,0.21311243,18823 -197971,Cc1cc(C)c2nc(N3CCC(C(=O)NCCN4CCOCC4)CC3)sc2c1,0,0.18266468,21612 -197985,O=C(NCC1CC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCC1CC1,0,0.1494192,24599 -197987,COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3CCCC3)CC2)cc1,0,0.20209524,19810 -197990,Cn1c(C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)cc2sccc21,0,0.22130391,18099 -198020,COC(=O)C1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,0,0.10260742,27877 -198046,COCCN1CC(C(=O)NCc2ccccc2-n2ccnc2C)CCC1=O,0,0.15144452,24417 -198047,CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1,0,0.081732206,28761 -198051,CC(C)CCN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,0,0.19753389,20229 -198054,CN(C(=O)CC1C(=O)NCCN1Cc1ccc2ccccc2c1)C1CCOCC1,0,0.2482211,15876 -198062,Cc1ccc(C(=O)NC2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1,0,0.21040373,19085 -198143,CCCc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccccc2C)[nH]n1,0,0.11157388,27379 -198165,Cc1ccccc1N1CCN(C2CCCN(C(=O)CCn3cnnn3)C2)CC1,0,0.13245758,25961 -198184,Cc1ccc(OCC(=O)N2CCC(N3CC(C)CC(C)C3)CC2)cc1,0,0.08908153,28504 -198217,CN(Cc1ccon1)C(=O)C1CCN(C2CCN(CCCc3ccccc3)CC2)CC1,0,0.14207329,25204 -198235,O=C(NCCN1CCCc2ccccc21)C1CCC(=O)N(CCc2ccccc2)C1,0,0.16585475,23089 -198256,O=C(NCCc1cccc(Cl)c1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1,0,0.25990698,15016 -198268,CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2ccc(=O)[nH]n2)C1,0,0.3557948,9101 -198271,CC(C)c1nc2cc(C(=O)NC(c3cccnc3)C(F)(F)F)ccc2o1,0,0.29619378,12373 -198280,CC1CCN(C(=O)Cn2nnnc2CN2CCOCC2)CC1,0,0.14785275,24731 -198300,COc1ccc(CCN2CC(C(=O)NCCc3ccccn3)CCC2=O)cc1,0,0.14709997,24800 -198304,Cc1ccc(NC2CCCN(C(=O)Cc3nonc3C)C2)cc1C,0,0.20039108,19967 -198315,COCc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)s1,0,0.5376302,3265 -198321,CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)CC2=CCCCC2)CC1,0,0.08811003,28536 -198347,O=C1CCCN1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1,0,0.13554308,25711 -198448,Cc1ccccc1N1CCN(C2CCCN(C(=O)c3cnsn3)C2)CC1,0,0.1549133,24096 -198449,Cc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)c(=O)[nH]1,0,0.3518543,9293 -198460,O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cc(COc2ccc(F)cc2F)on1,0,0.20790233,19289 -198473,CC(C)c1csc(CN2CCC(CCC(=O)NCC3CCCO3)CC2)n1,0,0.23123953,17226 -198549,Cc1[nH]c2ccc(C(=O)NCc3ccccn3)cc2c1C,0,0.4563978,5322 -198614,COC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)cn1C,0,0.09095314,28428 -198618,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCN1CCOCC1,0,0.25658914,15279 -198729,COc1ccc(-c2cn3nc(SCC(=O)NC4CCCCC4)ccc3n2)cc1,1,0.27744377,13707 -198745,Cc1cccc(N(C)c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1,0,0.60459536,2082 -198785,Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc12,0,0.51527613,3747 -198893,CCOC(=O)c1c(SCC(=O)Nc2nc(C)cs2)nc(=O)[nH]c1C,0,0.13469754,25792 -198897,CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1,0,0.13031131,26106 -199056,CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1,0,0.07368014,29015 -199099,O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NC1CCCC1,0,0.17178407,22571 -199114,Cc1csc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(F)cc2)n1,0,0.14999807,24553 -199151,COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCc4ccccc4)ncn3n2)cc1,0,0.39117932,7512 -199177,CC1CCCCN1CCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21,0,0.21374393,18759 -199198,COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5cccc(C)c5C)CC4)nnc3c2=O)cc1,0,0.15613133,23983 -199213,Cc1[nH]c2ccc(C(=O)NC3CCC(C)CC3)cc2c1C,0,0.46480876,5072 -199227,Cc1cc(=O)n(CC(=O)NCCN2CCOCC2)c2c1c(C)nn2-c1ccccc1,0,0.24357483,16228 -199257,CC(CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)Oc1cccnc1,0,0.15816894,23784 -199268,CCOC(=O)N1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)CC1,0,0.09438898,28278 -199271,CCOC(=O)CC1COCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.16907217,22811 -199277,CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Cc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,1,0.88393056,73 -199284,COc1cccc(CCNC(=O)CCc2nnc(-c3cc(C)oc3C)o2)c1,0,0.22542754,17719 -199286,CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC1OCC(O)C(O)C1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C,1,0.8849864,71 -199288,C=C1C2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@@H]1O,0,0.33679292,10004 -199312,Cc1nonc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.18016575,21838 -199357,O=C1CCCN1CCC(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1,0,0.09138529,28413 -199364,CCCc1ccc2oc(C(=O)N3CCNC(=O)C3CC(=O)OC)c(C)c2c1,0,0.21682596,18480 -199381,COCCN1CCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)CC1,0,0.3044771,11869 -199394,COC(=O)c1ccc(CN2CCC(Oc3cccc(C(=O)N4CCOCC4)c3)CC2)cc1,0,0.14120626,25275 -199446,O=C(c1cc(COc2cccc3cnccc23)on1)N1CCC(c2ccccc2Cl)C1,0,0.4224763,6322 -199466,COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cn[nH]c2-c2ccccc2)c(F)c1,0,0.14562863,24922 -199492,CC(C)c1ccc(NC2CCCN(C(=O)CSc3nncn3C)C2)cc1,0,0.066175856,29177 -199493,COC(=O)c1sccc1S(=O)(=O)NC(C)c1cnn(-c2ccc(OC)cc2)c1C,0,0.4318371,6025 -199526,Cc1nonc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,0,0.24438429,16159 -199575,CCc1nn(CC(=O)NCCCN(C)C2CCCCC2)c(=O)c2cc3occc3n12,0,0.16663559,23033 -199588,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NC1CCCC1,0,0.22128364,18101 -199652,Cn1ccnc1SCCNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.116382286,27058 -199653,CCn1ccnc1CN(C)Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn12,0,0.28032452,13492 -199658,CCc1ccc(CN(C)C(=O)c2cc(COc3cccc4cnccc34)on2)cc1,0,0.44044533,5790 -199663,CN(Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)C1CCOC1,0,0.24775398,15912 -199700,CN(C(=O)CSc1ccncc1)C1CCCN(Cc2ccccc2F)C1,0,0.11156298,27382 -199705,COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)CC1CCCN(C2CCCCC2)C1,0,0.13519894,25750 -199811,COc1cccc(CN2CC(C(=O)NCCCCc3ccccn3)CCC2=O)c1,0,0.13684645,25624 -199844,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCc2ccncc2)C1,0,0.14530385,24951 -199848,CN(Cc1ccncn1)C(=O)C1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1,0,0.07569264,28962 -199870,CCc1nn(CC(=O)NCCN2CCOCC2)c(=O)c2cc3c(OC)cccc3n12,0,0.22909884,17421 -199871,CCc1nn(CC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2cc3cc(F)ccc3n12,0,0.3000044,12155 -199888,COc1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1OC1CCN(C(C)C)CC1,0,0.15962528,23661 -199892,CCc1nn(CC(=O)NCCN2CCN(C)CC2)c(=O)c2cc3c(OC)cccc3n12,0,0.19727628,20242 -199937,COc1ccccc1C(=O)N/C(=C\c1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)N1CCCCC1,0,0.22929376,17401 -199967,CCC(C(=O)NC1CCCC1)n1nc(C)n2c(cc3occc32)c1=O,0,0.16285469,23353 -199984,CCN(CC)C1CCN(C(=O)CCn2nnnc2CN2CCOCC2)C1,0,0.21193916,18937 -199987,C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN(C)CCc2cnn(C)c2)C[C@H](C)O1,0,0.18440755,21456 -199992,Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)n1C,0,0.44461924,5667 -200013,CCc1nn(CCCC(=O)NCc2ccco2)c(=O)c2cc3occc3n12,0,0.23437114,16981 -200045,O=C(Nc1ccc2c(c1)CN(Cc1ccco1)CC2)C1CCCO1,0,0.2816723,13410 -200047,Cc1c(CN2CCC(n3nccc3NC(=O)C3CCOC3)CC2)[nH]c2ccccc12,0,0.2684673,14353 -200050,Cc1cc(C)c(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)c(=O)[nH]1,0,0.6406527,1553 -200079,CCC(C(=O)N1CCOCC1)n1nc(C)n2c(cc3cc(C)ccc32)c1=O,0,0.18531404,21382 -200100,Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)n[nH]1,0,0.23028263,17318 -200107,CCCc1cc(CN(C)C(=O)c2cc(COc3cccc(C(C)=O)c3)on2)[nH]n1,0,0.2877237,12952 -200111,Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c21,0,0.110712186,27433 -200114,O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NC1CC1,0,0.11529576,27130 -200157,Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCN4CCCCC4)c(=O)c32)c1,0,0.20668887,19386 -200204,COc1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1OC,0,0.35296658,9242 -200217,CCc1nn(C(C)C(=O)NCCN2CCCCCC2)c(=O)c2cc3occc3n12,0,0.19914584,20089 -200234,COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,0,0.3234193,10756 -200324,O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2cccc(Cl)c2)CC1,0,0.19749184,20232 -200353,Cc1nn(C(C)C(=O)NCCN2CCCC2)c(=O)c2c1sc1ccccc12,0,0.21339181,18789 -200363,COc1ccc(Cc2nc3ccc(C(=O)NC4CCOC4)cc3o2)cc1,0,0.25151548,15638 -200383,CN(Cc1cccnc1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,0,0.23432057,16986 -200452,CN(CC1COc2ccccc2O1)C(=O)c1cc(COc2c(F)cccc2F)on1,0,0.16216287,23410 -200458,O=C(NCCCc1ccccn1)C1CCC(=O)N(Cc2cccc(F)c2)C1,0,0.085388824,28639 -200484,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC3=CCCCC3)n12,0,0.1984145,20157 -200486,COc1cc2c(cc1OC)n(CC(=O)NC1CCCCCC1)n1c(C)cc(=O)nc21,0,0.28675658,13034 -200498,CCC(C(=O)N1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.22427167,17821 -200503,CCC(C(=O)N1CCC2(CC1)OCCO2)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.38556197,7749 -200547,O=C(NCc1ccco1)C1CCCN(c2nnc(-n3cccc3)s2)C1,0,0.14892085,24647 -200559,CCC(C(=O)NCc1ccccn1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.4500414,5506 -200565,CCC(C(=O)NC1CCCC1)n1c2ccccc2c2nc(=O)cc(C)n21,0,0.31969386,10970 -200601,O=C(NCCCc1ccncc1)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.057808354,29348 -200624,CCCN1CCN(C(=O)c2oc3ccccc3c2NC(=O)C2CC2)CC1,0,0.18070841,21787 -200748,CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccc(C)cc4)n3n2)cc1,0,0.09942911,28032 -200817,CN(C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)C1CCOCC1,0,0.1991575,20084 -200819,CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3cscn3)cc2)CC1,0,0.06725344,29151 -200825,O=C(Cn1nnnc1CN1CCOCC1)N1CCC(c2cccc(Cl)c2)C1,0,0.19638279,20327 -200828,CCN1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)[C@@H](C)C1=O,0,0.28142887,13426 -200852,O=C(NCCc1cccs1)c1ccc(CS(=O)Cc2ccc(Cl)cc2)o1,0,0.16926628,22797 -200877,Cc1cccc(N2CCN(C(=O)c3noc4c3COc3ccc(C)cc3-4)CC2C)c1,0,0.4521216,5459 -200986,CCc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2cccn12,0,0.16864233,22845 -201030,NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0,0.24380273,16208 -201092,Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCOCC3)o2)cc1,0,0.14702208,24805 -201098,CCOC(=O)N1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1,0,0.2844063,13208 -201115,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1,0,0.2661212,14549 -201139,Cc1nnc(N2CCCC(C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12,0,0.38059664,7958 -201188,O=C(c1[nH]nc2c1CCc1ccccc1-2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.4919684,4332 -201202,Cc1nn(CC(=O)NC2CCCCC2)c(=O)c2cccn12,0,0.20277852,19746 -201203,CC1CCC(NC(=O)CCCn2sc3ccccc3c2=O)CC1,0,0.2760371,13808 -201240,O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCN(c2ccc(F)cc2)CC1,0,0.28373095,13259 -201278,CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC(C)C4C)C3)cc2CC1C,0,0.24639319,16020 -201298,CCOc1ccc(CCNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1,0,0.33180544,10285 -201301,CC1=C(C(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)cc2)SCCO1,0,0.19471417,20505 -201413,Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1,0,0.14372098,25076 -201442,CC1CCN(C(=O)Cn2c(=O)c3cccn3c3ccccc32)CC1,0,0.2232391,17912 -201555,Cc1cccnc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2,0,0.42634803,6182 -201748,CCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c(=O)c2C1,0,0.11533434,27129 -201782,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CCCC3)cc2CC1C,0,0.16401044,23249 -201948,CCOC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3Sc3ncccc32)CC1,0,0.2693502,14290 -202009,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(C3CCCCC3)C2)no1,0,0.21267237,18860 -202024,O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1,0,0.3755735,8174 -202025,Cc1cccnc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C,0,0.15126748,24428 -202048,O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C1CC(=O)N(c2ccccc2)C1,0,0.21406177,18731 -202066,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccccn2)CC1,0,0.3074577,11690 -202089,Cn1ccnc1SCC(=O)N1CCc2ccccc21,0,0.13174132,26012 -202133,Cc1ncc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)s1,0,0.12515415,26469 -202136,Cc1ccc(OCc2ccc(C(=O)NNC(=S)NCC3CCCO3)o2)c([N+](=O)[O-])c1,0,0.2428793,16281 -202165,Cc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2C[C@@H](C)O[C@@H](C)C2)n1,0,0.13419351,25832 -202181,CCC1CCCCN1C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.31592557,11194 -202184,COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NCC3CCCO3)cc2)cc1,0,0.24389614,16202 -202187,O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCOCC1,0,0.099853836,28009 -202203,O=c1c(/C=N\NS(=O)(=O)c2ccccc2)coc2ccc(Cl)cc12,0,0.40930885,6808 -202212,Cc1c(Cl)ccc2c(C(=O)NCCCn3nccc3C)cc(-c3ccccn3)nc12,0,0.57260317,2625 -202228,Cc1ncc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cn1,0,0.29199877,12626 -202232,CC(C)Cc1ccc(CN2CCCC(NC(=O)c3cccc(-n4cnnc4)c3)C2)cc1,0,0.29124779,12691 -202327,Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)no1,0,0.24040358,16462 -202362,Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,0,0.22259341,17967 -202450,CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1,0,0.22742388,17561 -202463,O=C(N/N=C/C1CC2CCC1C2)C1CC1c1ccccc1,0,0.41297424,6670 -202476,COc1cccc(CN2CC(C(=O)NCCN3CCOCC3)CCC2=O)c1,0,0.10086599,27961 -202495,CCOC(=O)C1CCN(C(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,0,0.15157089,24408 -202517,O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCOCC1,0,0.17972681,21881 -202523,O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1,0,0.14868774,24663 -202547,O=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1ccncc1,0,0.35290083,9245 -202562,CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1,0,0.45295653,5428 -202568,CC(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,0,0.18350875,21549 -202613,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccnc2)n1,0,0.23069659,17274 -202619,O=C1CCC(=O)N1c1ccccc1OS(=O)(=O)c1ccccc1,0,0.4627138,5142 -202632,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)Nc1ccc(CN2CCCCC2)cc1,0,0.5073422,3925 -202681,COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CCC(C)CC5)n4n3)CC2)c1,0,0.1506695,24487 -202705,CCCn1c2ccccc2c2cnn(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c21,0,0.25375977,15470 -202706,O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)Nc1cccnc1,0,0.32705823,10539 -202712,CN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)C1CCCCC1,0,0.18631484,21282 -202714,CCC1CCCCN1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)o1,0,0.15668349,23933 -202899,CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccncn2)no1,0,0.13664187,25638 -203043,CCOc1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1,0,0.32893184,10426 -203097,O=C(CN(C(=O)c1ccccc1)N1C(=O)CCC1=O)c1cccs1,0,0.15114437,24445 -203158,CC1CCN(C(=O)c2ccccc2NC(=O)Nc2ccccc2)CC1,0,0.23734786,16721 -203188,CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0,0.16015004,23613 -203201,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1,0,0.18699315,21225 -203202,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1,0,0.102460146,27886 -203207,CCc1occc(=O)c1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-],0,0.29666117,12338 -203215,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1,0,0.14125991,25264 -203216,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1,0,0.1581121,23788 -203217,NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1,0,0.14620154,24875 -203268,O=C(O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCC1,0,0.19833587,20166 -203275,O=C1c2ccccc2C(=O)N1COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-],0,0.21261787,18867 -203280,Cc1ccc(-c2ccc(OC(=O)c3ccc(=O)[nH]c3)c(C)c2)cc1,0,0.53112966,3389 -203281,CCN(CC)P(=O)(c1ccccc1)c1c(C)nc2ccccn12,0,0.49365056,4278 -203288,S=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1cccnc1,0,0.48378375,4547 -203289,O=C(O)c1occc1CSc1ccccc1,0,0.13959523,25427 -203302,C(=N/Nc1nncc2ccccc12)\c1ccccn1,1,0.4120768,6705 -203305,COC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1,0,0.28699154,13011 -203335,CSc1sccc1/C=C(/C#N)C(=O)c1ccco1,0,0.4437657,5691 -203446,O=C(NC1CC1)C1CCN(c2nc3ccccc3s2)CC1,0,0.14438885,25022 -203453,COc1ccc(NC(=O)CS(=O)CC(=O)Nc2cccc3cccnc23)cc1,0,0.61552036,1915 -203474,O=C(NC1CCCCCC1)C1CCCN(c2ncccn2)C1,0,0.20554768,19492 -203512,O=C(CN(CCc1ccccc1)Cc1ccccc1)Oc1ccccc1P(=O)(O)O,0,0.35397038,9209 -203639,CCN1CCN(C(=S)NC(=O)c2cccs2)CC1,0,0.24884391,15829 -203688,Cc1nonc1NC(=O)CSc1nnnn1-c1ccccc1,0,0.16218531,23407 -203708,CC(Sc1nnc(CNC(=O)c2ccco2)n1C)C(=O)Nc1nccs1,0,0.15846999,23762 -203717,CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1,0,0.19565053,20407 -203760,O=C(CSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1)N1CCOCC1,0,0.030097239,29543 -203793,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1,0,0.23570964,16862 -203828,O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccco1,0,0.19332282,20637 -203839,C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)Cc1ccccc1,0,0.2575853,15200 -203850,O=C(NCc1ccccc1)C1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1,0,0.037540197,29524 -203893,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCCC2)cc1,1,0.38629964,7723 -203922,O=C(CSc1nccc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0,0.22042337,18164 -203979,CC(C)c1nnc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)s1,0,0.115217164,27135 -204004,Nc1c(C(=O)N2CCCCC2)sc2nc3c(cc12)CCCC3,0,0.42256975,6318 -204026,CC1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1,0,0.19692202,20280 -204030,O=C(NC1CCCCCCC1)c1cccs1,0,0.28888538,12870 -204039,Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3n[nH]c(C)n3)c2)cc1,0,0.57085145,2658 -204076,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccc2ccccc12,0,0.72307104,744 -204095,O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccccc1F)C(=O)c1csnn1,0,0.10404667,27801 -204096,CN(C)CCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1ccco1,0,0.33550733,10076 -204156,O=C(c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl)N1CCCC1,0,0.24063085,16450 -204193,O=C(O)C1CCCCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1,0,0.14693746,24814 -204485,O=C(N/N=C/c1cccc2ccccc12)C(=O)N1CCCC1,0,0.35368165,9217 -204525,COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1,0,0.09206763,28380 -204566,O=S(=O)(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCCC1,0,0.18692547,21233 -204568,O=S(=O)(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCCCC1,0,0.18692547,21234 -204591,O=C(NCC1CCCO1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,0,0.1534351,24252 -204602,O=C(N/N=C/c1cccs1)c1cc(-c2ccc(Cl)s2)[nH]n1,0,0.75009704,560 -204639,CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCC3CCCO3)nc2s1,0,0.35321477,9236 -204764,COC(C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1,0,0.062119205,29265 -204820,CN1CCN(c2ccc(NC(=O)COc3cccc4ccccc34)cc2)CC1,0,0.37286428,8280 -204847,O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1CCCC2,0,0.27555415,13845 -204919,CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1cccnc1,0,0.15172936,24398 -204976,Cc1cc(NC(=O)CSc2ccccn2)cc(NC(=O)CSc2ccccn2)c1,0,0.19226651,20737 -204984,CCCNc1nc2nc3ccccn3c(=O)c2cc1C(=O)NCCN1CCOCC1,0,0.80098164,276 -205037,Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOc4ccccc43)ccc21,0,0.121683426,26714 -205041,O=C(NC1CCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.43740505,5868 -205059,C/C(CC(=O)NCc1ccccc1Cl)=N/NC(=O)c1ccccn1,0,0.27421603,13932 -205061,O=C(NCc1ccccc1Cl)/C(=C\c1cccnc1)NC(=O)c1ccccc1,0,0.12548302,26443 -205126,O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1,0,0.26064435,14968 -205156,CC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1,0,0.1728709,22467 -205205,O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1,0,0.121442184,26733 -205234,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(-c2ccccc2)cc1,0,0.45910406,5252 -205238,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.97465795,5 -205372,O=C(/C=C/c1ccco1)NC(=S)N1CCCCC1,0,0.36097965,8857 -205392,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,0,0.2377506,16699 -205466,NC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1,0,0.11993777,26824 -205510,Cc1ccc(C(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1,1,0.70446014,895 -205528,Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)CCCC3,0,0.30477172,11848 -205635,COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1,0,0.19165109,20805 -205660,Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1,0,0.23552415,16875 -205719,Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCC3,0,0.25641647,15296 -205795,CCN(C(=O)c1ccco1)c1nnc(-c2cccnc2)s1,0,0.2245906,17792 -205802,O=C(NCc1ccccc1)C(c1ccccc1F)N(CC1CCCO1)C(=O)c1ccccn1,0,0.17600648,22214 -205864,COc1ccccc1OC(C)C(=O)Nc1ccccc1C(=O)NCC1CCCO1,0,0.12873007,26217 -205911,Cc1nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2[nH]1,0,0.47238144,4864 -205925,CCC(C(=O)NCc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N,0,0.22516651,17747 -206134,Cn1c(SCC(=O)N2CCCC2)nnc1-c1cccs1,0,0.123683095,26591 -206237,Cc1ccn(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)n1,0,0.32416245,10697 -206287,CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1,0,0.09703335,28151 -206334,O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.13719045,25599 -206428,O=C(Cc1ccccc1)NNC(=O)C1CC=CCC1,0,0.086041,28609 -206438,CCOC(=O)c1cnc(SCC(=O)NNC(=O)c2ccco2)nc1N,0,0.15486854,24101 -206464,CCc1cc2cc3c(cc2nc1SCC(=O)Nc1c[nH]c(=O)[nH]c1=O)OCO3,0,0.24552566,16079 -206592,Cc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3,0,0.29660073,12342 -206613,COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NC2CCCCC2)cc1OC,0,0.17261426,22493 -206626,CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1,0,0.24715786,15961 -206627,CN1CCN(NS(=O)(=O)c2ccc(Cl)cc2)CC1,0,0.13153204,26029 -206666,CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc2c(c1)OCO2,0,0.086043425,28608 -206864,O=C(CSc1nnc2ncccn12)Nc1cccc2ccccc12,0,0.26164863,14897 -206880,COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21,0,0.088237815,28534 -206932,O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NC1CCCC1,0,0.21080446,19042 -207011,O=C(NC1CCCC1)C1CCCN(C(=O)Nc2ccccc2)C1,0,0.1848661,21419 -207118,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)no1,0,0.14528169,24952 -207127,COCCn1c(=O)[nH]c2cc(C(=O)Nc3nnc(C)s3)ccc21,0,0.25353453,15491 -207153,O=C(c1ccc(Cl)cc1)C1CCN(CC(=O)N2CCCCC2)CC1,0,0.18299046,21587 -207172,Cc1cc(C)c(NC(=O)CS(=O)CC(=O)NCCN2CCCCCC2)c(C)c1,0,0.2017774,19847 -207246,O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CCCCC1,0,0.14769259,24747 -207267,COc1ccc(/C=N/NC(=O)CN(C)C(=O)OCc2ccccc2)cc1OC,0,0.22370027,17871 -207275,N#Cc1ccccc1COc1cccc2c1CCCC2O,0,0.5348479,3311 -207282,Cc1ccsc1/C=C/c1n[nH]c(=O)c(C#N)c1C,0,0.7469113,578 -207298,CNC[C@H](CC1CCCCC1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2,0,0.3163321,11168 -207300,CNC[C@H](CC1CCCCC1)NC[C@H](NCCC1CCCC1)[C@H](C)O,0,0.2880576,12929 -207327,Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C(=O)OCc2ccc(O)cc2)c1,0,0.62789625,1730 -207328,O=C(OCc1ccc(O)cc1)c1c(-c2ccsc2)oc2ccc(N3CCOCC3)cc12,1,0.50939184,3882 -207339,CN(C)c1ccc(-c2ccc3c(=O)c4ccccc4n(C)c3c2)cn1,0,0.6941858,992 -207342,COc1ccc(-c2cc(Cl)cc3c(=O)c4ccccc4n(C)c23)cc1F,1,0.7861826,357 -207343,Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccccn3)cc21,0,0.70259666,911 -207376,Cn1c(N)nc2nc(CCc3ccccc3)c(=O)[nH]c2c1=O,0,0.48277158,4577 -207469,COc1ccc(C(=O)NNC(=O)CCC(=O)NNC(=O)c2ccc(OC)cc2)cc1,0,0.19809936,20186 -207491,O=C(NCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12,0,0.20822214,19271 -207523,Cc1nc2ccc(NC(=O)CSc3nnc(C)s3)cc2[nH]1,0,0.2679254,14402 -207543,O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NCC1CCCO1,0,0.25851244,15120 -207646,COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2ccco2)cc1,0,0.37993625,7984 -207649,O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(C(=O)c1ccccn1)c1cccnc1,0,0.14089438,25301 -207661,O=C(NCCCN1CCCC1=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,0,0.41311723,6663 -207697,O=C(CS(=O)CC(=O)Nc1ccccc1-c1ccccc1)Nc1ccc(F)cc1,0,0.2778709,13666 -207709,Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.59524757,2208 -207753,Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C4CCCCC4)c3nc12,1,0.9593196,15 -207827,COc1ccc(CCNC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)cc1OC,0,0.11812106,26943 -207868,O=C(O)c1cc(S(=O)(=O)Nc2cccc(Oc3ccccc3)c2)ccc1Br,0,0.15185098,24385 -207906,CCn1ncc([N+](=O)[O-])c1C(=O)N1CCc2ccccc2C1,0,0.3591897,8948 -207970,Cn1nnc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc21,0,0.29231584,12599 -207986,CCOCCCN(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1,0,0.08634719,28598 -208092,O=c1[nH]c2ccc(S(=O)(=O)N3CCCC3)cc2[nH]1,0,0.110248566,27457 -208160,CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cccs2)cc1,0,0.31513903,11240 -208301,CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1,0,0.20826228,19267 -208306,Cc1cc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1,0,0.7156173,806 -208347,Cc1oc(-c2ccccc2F)nc1CSCC(=O)NC1CCC(C)CC1,0,0.11023961,27458 -208360,COc1ccc(-c2nc(CS(=O)CC(=O)N3CCOCC3)c(C)o2)cc1OC,0,0.08077393,28797 -208378,CCC(C(=O)NCc1cccnc1)n1nc(C)c2sc3ccccc3c2c1=O,0,0.34224877,9717 -208430,O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O)N1CCCC1,0,0.3027999,11970 -208453,CCCn1c2ccccc2c2cnn(CC(=O)N3CCN(C4CCCCC4)CC3)c(=O)c21,0,0.04196056,29499 -208466,CCCCOc1ccc(OCCNC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1,0,0.1142117,27215 -208469,COc1ccc(C2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1,0,0.16639437,23048 -208470,O=C(CSCc1ccco1)N1CCc2ccccc21,0,0.14813164,24708 -208489,CCn1c(=O)cc(OCC(=O)NC2CC2)c2ccccc21,0,0.17114252,22637 -208532,Cc1cc(C(=O)N2CCc3ccccc3C2)n[nH]1,0,0.31438148,11286 -208544,COc1ccc(CCNC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1OC,0,0.09643154,28185 -208545,Cc1cc(=O)n(CC(=O)NC2CC2)c2c1c(C)nn2-c1ccccc1,0,0.23889443,16592 -208602,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N3CCCCC3)c2)CC1,0,0.16207606,23426 -208651,CCCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)CC1,0,0.17284596,22472 -208707,Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1,0,0.19711185,20259 -208745,CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c21,0,0.3132843,11345 -208774,Cc1ccc(/C=C2/Sc3ccc(C(=O)NCCN4CCOCC4)cc3NC2=O)cc1,0,0.7292684,697 -208825,Cc1ccccc1COC(=O)CCC1=NS(=O)(=O)c2ccccc2N1,0,0.24427412,16168 -208854,CCOc1ccc(CCNC(=O)c2cc3c(s2)CS(=O)(=O)C3)cc1OCC,0,0.23004991,17338 -208897,O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1,0,0.14710654,24799 -208902,O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCCc1ccccc1,0,0.1097997,27486 -208918,O=C(NC1CCCCC1)c1cc(-c2cccs2)on1,0,0.30863526,11614 -208926,Cc1cc(C)c2nc(N3CCC(C(=O)NCC4CCCO4)CC3)sc2c1,0,0.23138036,17217 -208929,CCc1nn(CC(=O)NCCCN2CCOCC2)c(=O)c2cc3sccc3n12,0,0.19532135,20439 -208933,Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCN3CCCC3)nc(C)n12,0,0.20371783,19650 -208959,CCc1nnc(SCC(=O)NCCC2=CCCCC2)nc1CC,0,0.14468607,25000 -209117,COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)cc1OC,0,0.08566301,28621 -209177,O=C(Nc1ccc(F)cc1F)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1,0,0.3783482,8052 -209194,CN(CCCNC(=O)c1ccc(CS(=O)c2ccc(Br)cc2)o1)Cc1ccccc1,0,0.1702519,22711 -209217,Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCN(C)CC1,0,0.1081888,27574 -209226,COCCCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cc12,0,0.2221333,18018 -209235,COc1ccc(C2=NN(CCC(=O)NC3CCC(C)CC3)C(=O)CC2)cc1,0,0.15260997,24315 -209263,CC1CCCC(NC(=O)CCCn2ncn3c(cc4occc43)c2=O)C1C,0,0.123556174,26598 -209264,Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2cc3ccccc3n12,0,0.14651313,24847 -209289,CCN1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(OC)c(OC)c2)S3)CC1,0,0.83748674,166 -209334,Cc1c2cnn(CC(=O)N3CCOCC3)c(=O)c2c(C)n1Cc1ccccc1F,0,0.18700668,21222 -209414,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCc2ccccc2)cc1,0,0.23581481,16855 -209419,C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc2ccccc2c1,0,0.70229405,912 -209420,Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1,0,0.7436934,600 -209425,CCC1C(=O)N=C(SCC(=O)Nc2ccc(C)cc2)N(c2ccccc2)C1=O,0,0.22293398,17934 -209509,CCN1CCc2nc3sc(C(=O)Nc4cccnc4Cl)c(N)c3cc2C1,0,0.7067112,879 -209585,Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc4c(c3)OCCO4)C2=O)cc1,0,0.32483852,10661 -209596,O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2s1,0,0.24936475,15797 -209684,O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12,0,0.7968153,294 -209685,Cc1cnc(C(=O)Oc2ccc(-c3ccccc3)cc2)cn1,0,0.49907488,4125 -209717,Cn1c(=O)n(C)c2cc(NC(=O)CSc3ccccc3)ccc21,0,0.12580086,26428 -209720,Cc1occc1C(=O)Nc1cnn(CCCC(=O)O)c1,0,0.14088534,25302 -209730,Cc1cc(=O)[nH]c2ccc(S(=O)(=O)NC3CCCCC3)cc12,0,0.2326813,17116 -209765,O=C(NCc1ccccc1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCc1ccccc1,0,0.280009,13523 -209818,CC(NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)C1CCCO1,0,0.45489967,5371 -209832,O=C(c1cc(COc2ccccc2)on1)N1CCCC(CN2CCOCC2)C1,0,0.16104284,23530 -209864,O=C(NC(=S)NC1CCCc2ccccc21)c1ccc(F)cc1,0,0.3909682,7518 -209947,O=C1CNC(=S)N1C1CCCCCC1,0,0.21074364,19046 -209986,CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)Cc2ccccc2)CC1,0,0.21320654,18804 -209996,CCOC(=O)C1CCN(C(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1,0,0.1630528,23328 -209999,COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc4nsnc4c3)CCC2=O)cc1,0,0.15617,23980 -210007,CC(c1ccncn1)N(C)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1,0,0.23490374,16939 -210087,Cc1cccn2c(CNCCc3ccco3)c(C(=O)N3CCOCC3)nc12,0,0.12924601,26180 -210179,O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCc1ccccc1F,0,0.099537,28025 -210214,Cc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)nn1C,0,0.108978614,27524 -210227,Cc1cccc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1,0,0.23281068,17105 -210259,O=C(NC1CCCC1)C(=O)c1c[nH]c2ccccc12,0,0.21920456,18278 -210286,CN(CCC1CCCCO1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1,0,0.11768943,26970 -210309,O=C(Oc1cccc(/C=N/NC(=O)c2ccccn2)c1)c1ccc([N+](=O)[O-])cc1,0,0.48625275,4492 -210343,Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1,0,0.17001063,22735 -210347,CCN1C(=NCc2ccc(OC)cc2)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C,0,0.39343277,7416 -210351,S=C(Nc1cccnc1)N1CCN(c2ccccc2Cl)CC1,0,0.22923161,17411 -210390,COC(=O)c1cc(COC(=O)COc2ccc(C)c(C)c2)oc1C,0,0.38199562,7898 -210396,O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1,0,0.5757548,2554 -210409,O=c1[nH]nc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)o1,0,0.4584938,5268 -210453,COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1,0,0.4411225,5764 -210508,O=C(CN(Cc1ccccc1Cl)C(=O)CN1C(=O)CSc2ccccc21)NC1CC1,0,0.17642057,22175 -210609,O=C(Cn1nc(C(F)F)cc1C1CC1)N1CCCC1,0,0.14899774,24645 -210626,COc1ccc(OC)c(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1,0,0.7491127,564 -210650,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1,1,0.97318834,6 -210687,O=C(N/C(=C/c1cccs1)C(=O)N1CCCC1)c1ccccc1,0,0.19443119,20532 -210723,O=C(CSc1nnc(-c2ccncc2)o1)Nc1nncs1,0,0.12708347,26329 -210740,CCCC(C(=O)NC1CCCC1)N(CCN(CC)CC)C(=O)c1snc(C(N)=O)c1N,0,0.15742248,23859 -210782,N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3,0,0.19183013,20784 -210795,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CC3)CC2)c1,0,0.16113529,23518 -210945,CCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C,0,0.13917708,25459 -210982,O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,0,0.30024672,12137 -211031,CC(/C=N\NC(=O)c1ccc2c(c1)OCO2)c1ccccc1,0,0.6573933,1353 -211057,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1-n1cccc1,1,0.8716276,92 -211148,CCCc1ccc(OCc2ccc(C(=O)N3CCSCC3)o2)cc1,0,0.23567016,16866 -211167,C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccncc1,0,0.21983859,18211 -211175,N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1,1,0.97613347,4 -211176,COc1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)cc1,0,0.32060763,10917 -211186,Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1,0,0.42692038,6158 -211187,CC1CCCCC1NC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1,0,0.13589439,25687 -211207,Nc1cc(=O)[nH]c(SCC(=O)Nc2cccnc2Cl)n1,0,0.07661614,28933 -211222,COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCOCC2)cc1,0,0.5375429,3267 -211283,O=C(c1ccc2nccnc2c1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1,0,0.17051329,22686 -211284,COc1ccc(S(=O)(=O)N2CCC(Nc3ccccc3Cl)CC2)cc1,0,0.3810771,7934 -211294,CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC1OCC(O)C(O)C1O)C[C@H]1OC[C@@]31OC(C)=O,1,0.8345657,175 -211318,O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C/C=C/c2ccccc2)CC1,0,0.1959936,20374 -211356,O=C(NCC1COCCO1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1,0,0.20110084,19905 -211452,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1,1,0.939449,28 -211463,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.064974524,29208 -211464,C[C@@]12C(=O)N(CCO)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12,0,0.17256021,22498 -211465,Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccn4)CC(=O)N23)o1,0,0.05406695,29397 -211467,COC(=O)CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.09679997,28164 -211469,Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(CC4CC4)CC(=O)N23)o1,0,0.0767161,28931 -211470,O=C1[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccn4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1,0,0.1255995,26439 -211472,CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.11415132,27219 -211473,c1ccc(CCc2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(CCc6ccccc6)nn5)O4)O3)nn2)cc1,0,0.2473241,15945 -211474,c1c(CC2CCCC2)nnn1C[C@H]1CC[C@@H]([C@@H]2CC[C@H](Cn3cc(CC4CCCC4)nn3)O2)O1,0,0.31385112,11318 -211638,CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CCCC1,0,0.14006957,25377 -211647,CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1,0,0.35358623,9222 -211650,CCN1C(=O)[C@H]2C(c3ccc(OC)cc3)N(C(=O)CNC3CCCCC3)[C@@](C)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C1=O,0,0.09504297,28249 -211652,Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(CC4CC4)CC(=O)N23)o1,0,0.040153008,29510 -211654,c1ccc(SCc2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(CSc6ccccc6)nn5)O4)O3)nn2)cc1,0,0.23537017,16891 -211655,c1cncc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6cccnc6)nn5)O4)O3)nn2)c1,0,0.16131553,23495 -211656,Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccccc4)CC(=O)N23)o1,0,0.062161308,29263 -211660,Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NCC2CCCO2)c2ccccc2C)no1,0,0.035942275,29528 -211700,O=C1CCN(CCc2ccccc2)CCN1[C@H](CO)c1ccccc1,0,0.24505943,16118 -211714,CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O,0,0.046900652,29469 -211759,O=C(Nc1ccc2c(c1)OCO2)O[C@@H]1C[C@H]2CCC(=O)N3CC[C@@H](C1)[C@@H]23,0,0.13442296,25807 -211761,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1OC(=O)NCc1ccccc1)[C@@H]23,0,0.14108363,25288 -211766,COc1ccc(CNC(=O)C[C@H]2C(=O)N(C3CCCCC3)C[C@@H]2Cc2ccccc2)cc1,0,0.16888925,22820 -211768,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1,0,0.20556073,19488 -211770,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CCCCC1,0,0.12794363,26265 -211771,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1,0,0.08671629,28588 -211772,CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1,0,0.1851005,21403 -211773,CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1,0,0.10244199,27888 -211783,CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,0,0.17997961,21858 -211785,C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1,0,0.14265424,25165 -211786,CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1,0,0.13876183,25487 -211789,CCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,0,0.15668304,23934 -211802,CSc1ccc(CCNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1,0,0.08727071,28564 -211831,Cc1ccc2cc3cc(C(=O)NCCCN4CCCC4=O)oc3nc2c1,0,0.32694414,10545 -211835,CCOC(=O)c1c(S(=O)(=O)Nc2cccc(-c3ccno3)c2)c(C)n(C)c1C,0,0.38987657,7561 -211855,CCCNC(=O)Cn1cnc2sc(C(=O)N3CCC4(CC3)OCCO4)c(C)c2c1=O,0,0.18376976,21524 -211909,COC(=O)c1c(SCC(=O)NC2CCCCC2)[nH]c2ccccc2c1=O,0,0.13962331,25425 -211944,Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)n(C)c3nc12,1,0.86789113,101 -212047,COc1ccccc1NC(=O)CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1,0,0.17465639,22331 -212051,Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCN4CCOCC4)c3nc12,1,0.9707252,8 -212054,COc1ccc(C/C(N)=N/OC(=O)CCc2ccccc2)cc1,0,0.2969997,12316 -212097,CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CCCCC3C)cc2CC1C,0,0.15879016,23731 -212165,Cc1ccccc1-c1nc(CN2CCC(C(=O)NC3CCCCC3)CC2)c(C)o1,0,0.21723616,18448 -212191,OCCCn1c(CCCNc2nc(-c3cccc(Br)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21,0,0.37617993,8137 -212192,O=C(O)CCCCCCCCc1cn(CN2C(=O)c3ccccc3C2=O)nn1,0,0.11590293,27091 -212234,Cc1ccc2cc3cc(C(=O)NC4CC4)oc3nc2c1,0,0.35811922,8995 -212245,Cc1ccc2[nH]c(=O)c3cc(C(=O)N(C)C4CCCCC4)sc3c2c1,0,0.60299045,2097 -212270,COc1nnc(-c2ccc(C)c(S(=O)(=O)NCC3CCCO3)c2)c2ccccc12,0,0.3169278,11139 -212281,CCn1c(=O)cc(OCC(=O)NCCCN2CCCC2=O)c2ccccc21,0,0.20931278,19182 -212328,CCN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1,0,0.19583473,20394 -212329,Cc1ccc(C)c(Nc2nn3c(=O)c4ccc(C(=O)NCc5cccnc5)cc4nc3s2)c1,0,0.45541066,5355 -212338,O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1,0,0.2881195,12925 -212356,O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCN1CCCC1,0,0.25200143,15600 -212452,CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4)CC3)ccc21,0,0.09124819,28418 -212475,COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)N3CCCC3)CC2)cc1,0,0.08923796,28495 -212511,O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1,0,0.5832349,2417 -212518,COc1ccc2cc3cc(C(=O)N4CCN(c5ccccn5)CC4)oc3nc2c1,0,0.6472545,1473 -212640,Cc1ccc(CNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1,0,0.25719035,15231 -212644,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)cc1,0,0.19196568,20764 -212734,CCC(C(=O)NCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O,0,0.2976184,12290 -212740,CC(CCc1ccccc1)NC(=O)CCCn1ncn2c(cc3occc32)c1=O,0,0.14298154,25139 -212742,O=C(NCc1cccc(Cl)c1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1,0,0.15283243,24292 -212751,COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1,0,0.14147347,25248 -212760,CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCC3)cc2NC1=O,0,0.17438148,22344 -212875,CN1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1,0,0.17436314,22347 -212937,O=C(Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1)c1ccccc1,0,0.25423336,15444 -212987,O=C(Cn1ncn2nc(-c3ccccc3)cc2c1=O)NCc1ccccn1,0,0.30389568,11913 -213004,Cc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)O)cc3[nH]c2=O)cc1,0,0.29114142,12698 -213109,CCN1CCCC1CNC(=O)Cn1nc(C)n2nc(-c3ccccc3)cc2c1=O,0,0.40762612,6875 -213135,COc1ccc2c(c1)cc(C(=O)N/N=C/c1c(O)c(C(=O)O)cc3ccccc13)n2C,0,0.4606845,5203 -213227,O=C(NCC1CCCO1)C(=O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1,0,0.36599085,8603 -213266,CC(Oc1cccc2ccccc12)C(=O)N/N=C/c1cccnc1,0,0.2996312,12178 -213337,CN1CCN(CCCNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1,0,0.17917326,21939 -213338,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4ccccn4)CC3)nnc12,0,0.1984493,20155 -213352,O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1=CSCCO1,0,0.17947419,21909 -213400,COc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)NC2CCCC2)c2ccccc23)cc1,0,0.12655368,26362 -213425,CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c5c3CC(=O)N5CC(C)S4)CC2)cc1,0,0.09861258,28075 -213436,O=C(/C=C/c1ccccc1)OCCN=C1NS(=O)(=O)c2ccccc21,0,0.50645715,3949 -213491,COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O,0,0.17763871,22067 -213529,COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)c1,0,0.15202476,24370 -213550,COc1ccc(CNC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1,0,0.19137135,20833 -213580,C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12,0,0.13106175,26062 -213581,CC(=O)OCC1OC(OCc2cn(C[C@H]3CC[C@H](Cn4cc(COC5OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)nn4)O3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0,0.11023947,27459 -213600,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1,0,0.15271011,24300 -213612,C[C@@H]1CCC(=O)N(CC[C@H](Oc2ccccc2)c2ccccc2)CC1,0,0.1902401,20930 -213696,CC(C)=C(NC(=O)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,0,0.20077255,19935 -213700,CC1CCN(c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2)CC1,0,0.12778701,26276 -213707,Cc1cc(=O)nc2c3ccccc3n(CC(=O)NC(C)c3ccc4c(c3)OCCO4)n12,0,0.22890285,17438 -213735,CCn1c(C)c(C)c2cc(C(=O)NC3CCCCCC3)ccc21,0,0.37310836,8273 -213761,Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)c2ccccc2)cc1Cl,0,0.45144886,5472 -213763,NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1,0,0.1079855,27587 -213818,O=C(NCC1CCCO1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O,0,0.2334903,17050 -213856,CC(C)CN1CCN(C(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)[C@@H](C)C1=O,0,0.15556636,24033 -213860,CCC(NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccncc1,0,0.44464722,5665 -213933,CC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)C1C,0,0.13586321,25692 -213968,COc1ccc(C(=O)NC(C)Cc2cnccn2)cc1OC1CCN(C(C)C)CC1,0,0.1078048,27593 -214056,CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1,0,0.13390316,25850 -214069,CC(C)(C)C(Cn1ccnc1)NC(=O)c1ccc2nc(C3CC3)oc2c1,0,0.19270447,20700 -214073,O=C(NCc1ccccc1)c1ccccc1NC(=O)C1CCCCC1,0,0.17239997,22511 -214075,CC1CCN(Cc2nnnn2CCCC(=O)N(C)C2CCOC2)CC1,0,0.19443356,20531 -214127,O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c3cccnc23)cc1NN1CCCCC1,0,0.53643346,3289 -214144,CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,0,0.0794782,28845 -214153,O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1F,0,0.28754687,12971 -214191,COc1ncccc1C(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1,0,0.0899288,28472 -214205,CCC1CCc2sc(C(=O)N3CCN(c4ccccn4)CC3)cc2C1,0,0.17124732,22628 -214240,O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1,0,0.3162313,11181 -214253,O=C(NCc1ccncc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1,0,0.12437094,26534 -214322,COc1ccc(OCC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1,0,0.07474905,28985 -214330,Oc1ccc(-c2c(C3=CCCCC3)sc3ccccc23)cc1,0,0.676941,1171 -214331,CCOC(=O)c1ccc(-c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1F,0,0.56665426,2725 -214348,CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,0,0.26273438,14797 -214451,CSc1ccccc1OCc1cc(C(=O)N2CCN(c3ncccn3)CC2)no1,0,0.28381464,13252 -214486,CCn1cc(S(=O)(=O)NC2CCCCC2)cn1,0,0.18453208,21448 -214492,COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)c1ccco1,0,0.45736948,5290 -214559,CN(Cc1nc2ccccc2[nH]1)C(=O)C1CCC(=O)N(C2CCCC2)C1,0,0.13475248,25786 -214611,O=S(=O)(c1ccc(NC(=S)NCc2ccc(F)cc2)cc1)N1CCOCC1,0,0.1959436,20377 -214626,CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1CCc1ccccc1,0,0.21130674,18993 -214669,O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1OCc1ccccc1,0,0.221542,18077 -214688,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cc(C)[nH]n4)C3)cc2)c1,0,0.400915,7122 -214700,COc1ccc(-c2oc3cccnc3c2C#CC2(O)CCCCC2)cc1,0,0.7577925,512 -214748,O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCC1CCCO1,0,0.18539575,21373 -214768,CCC1CCCCN1C(=O)CCS(=O)(=O)c1ccccc1,0,0.30208233,12026 -214816,O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1,0,0.30037618,12124 -214838,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc(NC(=O)OC)cn4)c3)cc2C(F)(F)F)CC1,0,0.429136,6095 -214840,O=C1NC(=O)C(=Cc2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)C(=O)N1,0,0.30266023,11984 -214844,CS(=O)(=O)Nc1ccc(-c2cc(/C=C3\SC(N)=NC3=O)c[nH]c2=O)cc1,0,0.609002,2019 -214854,CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)[C@H]2SC1,0,0.37292567,8277 -214863,O=C(N1CCCCC1)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.11745042,26985 -214864,O=C(NCC1CC1)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.15192923,24377 -214865,O=C(NCc1ccco1)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.13932708,25446 -214866,O=C(NCc1cccs1)C1(S(=O)(=O)c2ccccc2)CC=CC1,0,0.15081254,24467 -214938,CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1,0,0.41237336,6697 -214945,Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C,0,0.34820217,9449 -215094,CN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1,0,0.1430334,25129 -215097,O=C1c2ccccc2C(=O)N1S(=O)(=O)c1ccccc1,0,0.34539065,9564 -215107,CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)CC1c1ccco1,1,0.65678084,1359 -215133,CCc1nc(N2CCN(CC(=O)NCC3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2,0,0.15380503,24215 -215145,CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1,0,0.23750678,16715 -215231,O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)CCC2,0,0.16894855,22817 -215331,CCOc1ccc(NC(=O)c2c(NC(=O)CNCCN3CCOCC3)sc3c2CCC3)cc1,1,0.25999078,15011 -215374,Cc1cc(NS(=O)(=O)c2cn(C)nc2C)no1,0,0.16405167,23245 -215388,CC12CC3CC(C)(C1)CC(C(=O)N1CCN(C(=O)C4CCCO4)CC1)(C3)C2,0,0.19489431,20486 -215426,CC1CCC(NC(=O)C(=O)Nc2ccc3c(c2)OCO3)CC1,0,0.12020051,26808 -215478,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1,0,0.17584942,22228 -215484,COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cl)s2)sc(C(=O)N(C)C)c1C,0,0.28342822,13290 -215489,CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1,0,0.3419519,9738 -215502,O=C(NCc1ccco1)c1ccc2c(c1)OCCO2,0,0.31048754,11509 -215505,Cc1noc(C)c1C(=O)NC1=NCCS1,0,0.30310443,11954 -215515,O=C(NCCCN1CCCC1=O)c1sc2ccccc2c1Cl,0,0.21694164,18474 -215524,CC1(C(=O)Nc2ccc3c(c2)OCCO3)CC1(Cl)Cl,0,0.14352685,25092 -215556,O=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CCCCC1,0,0.2469706,15977 -215558,O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1,0,0.23259357,17123 -215559,O=C(CSCc1ccccc1Br)NNC(=S)NCc1ccco1,0,0.17554614,22255 -215563,O=C(c1ccco1)N1CCN(C(=S)NCc2ccc(F)cc2)CC1,0,0.14991328,24557 -215567,COC(=O)c1sc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C,0,0.3355964,10072 -215570,Cc1nn(Cc2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1,0,0.39950973,7183 -215571,O=C(Cc1ccc(Cl)c(Cl)c1)NNC(=S)NCC1CCCO1,0,0.24626786,16028 -215572,COc1ccc(CCNC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1OC,0,0.25053298,15704 -215575,COC(=O)c1c(NC(=S)NNS(=O)(=O)c2ccc(OC)cc2OC)sc2c1CCCCCC2,0,0.3383858,9918 -215577,Cc1nn(C)c(C)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0,0.41472182,6598 -215581,Cc1cc(CNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nn1C,0,0.28791118,12940 -215619,CN(C(=O)CSc1nnn(C)n1)c1ccccc1,0,0.12795489,26264 -215645,O=C(c1ccco1)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1,0,0.18976875,20964 -215652,Cn1ncc(Cl)c1C(=O)Nc1ccc(CN2CCCCC2)cc1,0,0.28153256,13421 -215656,Cn1nccc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0.23038553,17306 -215680,CCn1ccc(C(=O)Nc2ccsc2C(=O)OC)n1,0,0.30740803,11696 -215681,CC(NC(=O)COc1ccc(-c2ccccc2)cc1)C1CCCO1,0,0.29095906,12714 -215706,CCOC(=O)N1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)CC1,0,0.08665552,28590 -215708,COc1ccc([N+](=O)[O-])cc1NC1CCN(C(=O)c2cccs2)CC1,0,0.351832,9295 -215719,Cc1nn(CC(=O)NNC(=S)NCC2CCCO2)c(C)c1Br,0,0.28103742,13452 -215722,O=S(=O)(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1,0,0.35247636,9261 -215726,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.57837534,2506 -215737,O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,0.6996235,939 -215777,Cc1ccnc(SCC(=O)NC2CCCCCC2)n1,0,0.18480463,21426 -215800,O=C(CN1CCN(C(=O)c2ccco2)CC1)NCc1ccc(Cl)cc1,0,0.16036694,23592 -215824,COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4nccn4C)C3)cc2)c1,0,0.42354342,6279 -215855,CC(C)=CC(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1,0,0.1949575,20476 -215944,O=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCCC1=O,0,0.08952071,28483 -215957,N#CC1(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)CCCCC1,0,0.15734723,23866 -215991,COc1ccc(S(=O)(=O)NCC2CC3C=CC2C3)cc1OC,0,0.09258074,28358 -216020,Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC4CCCO4)C3=O)c3ccccc32)c1,0,0.28071335,13472 -216035,C[C@@H]1C2CC(C/C2=N\NC(=O)c2ccncc2)C1(C)C,0,0.38112915,7931 -216108,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCC1,1,0.49671733,4180 -216197,O=C(Cn1ncn2c(cc3sccc32)c1=O)NC1CCCC1,0,0.1795344,21903 -216214,O=C(N/N=C/c1sc(=O)[nH]c1-[n+]1ccc2ccccc2c1)c1ccccc1[O-],0,0.825666,197 -216215,O=c1[nH]c(-[n+]2ccc3ccccc3c2)c(/C=N/N=C(\[O-])c2ccccc2)s1,0,0.6526122,1407 -216222,CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)CC1,0,0.5139507,3776 -216227,CCn1cc(C(=O)Nc2ncccc2O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21,0,0.16446522,23214 -216232,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N1CCC[C@@H]1C(N)=O,0,0.37205935,8314 -216299,CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)c1ccncc1,0,0.0979178,28111 -216318,Cc1cc(C)nc(SCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1,0,0.13936011,25444 -216366,CSCCC(N=C1NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1,0,0.23116347,17233 -216373,CCOC(=O)N1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,0,0.22494632,17763 -216384,COCCN1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1,0,0.11289816,27292 -216413,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(=O)[nH]c1,0,0.16615915,23069 -216545,Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NN2CCCCC2)cc1,0,0.40651923,6908 -216559,O=C(CNC(=O)c1ccco1)NCc1nc2ccccc2[nH]1,0,0.29240882,12595 -216594,O=C(Cn1c(=O)oc2ccccc21)NCC1COc2ccccc2O1,0,0.124119245,26557 -216604,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1(C#N)CCCC1,0,0.08029067,28818 -216605,CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,0,0.23381002,17020 -216609,O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1,0,0.14549401,24936 -216703,O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(CCc2ccccc2)CC1,0,0.27797934,13655 -216705,CCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4nnc(C)s4)c3)CC2)o1,0,0.35941643,8932 -216740,CN(C(=O)Cn1nc(Cl)ccc1=O)C1CCCN(Cc2ccccc2F)C1,0,0.24078034,16437 -216775,COC(=O)c1sccc1S(=O)(=O)N1CCCC(N(C)CCc2ccccn2)C1,0,0.16115372,23515 -216822,COc1cccc(CN2CC(C(=O)NCc3cccc(N4CCCC4)c3)CCC2=O)c1,0,0.22002348,18198 -216894,Cc1cc(Cl)c2oc(C(=O)N(C)Cc3cc(C)[nH]n3)c(C)c2c1,0,0.5007124,4087 -216899,CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nn2CC)CC1,0,0.18719883,21203 -216924,C#Cc1ccc(CN2CCC(N3CCC(C(=O)NCc4ccccn4)CC3)CC2)cc1,0,0.16208932,23421 -216930,COc1ccc(CN2CCNC(=O)C2CC(=O)NCCCn2nnc3ccccc32)cc1C,0,0.17413497,22361 -216953,c1ccc2c(c1)nc(-c1ccncc1)n2CCNc1nc(CN2CCCCC2)cs1,0,0.25293282,15518 -216958,Cc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1,0,0.5871913,2345 -216961,O=C(NCCn1c(-c2ccncc2)nc2ccccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1,0,0.17780754,22052 -216979,COc1cc(-c2nnc(COC(=O)c3cc(C)no3)o2)cc(OC)c1OC,0,0.35252306,9259 -217024,Cc1cnc(CNC(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cn1,0,0.25827467,15142 -217106,CC1CCc2sc(C(=O)NNC(=S)NC3CC3)cc2C1,0,0.40056613,7136 -217161,O=C(NCCc1cnccn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.13699672,25615 -217189,Cc1ccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c(=O)[nH]1,0,0.49610755,4203 -217225,Cc1cccc(C)c1OCc1cc(C(=O)NCC2CC2)no1,0,0.34434202,9610 -217232,O=C(c1ccsc1)N1CCCC(N2CCOCC2)C1,0,0.1682497,22881 -217250,CN(Cc1nccs1)C(=O)c1cc(COc2cccc3cnccc23)on1,0,0.34897158,9405 -217294,CCCCc1ncc(CN2CCC(n3nccc3NC(=O)C(OC)c3ccccc3)CC2)[nH]1,0,0.23895991,16583 -217295,COc1ccc(C(=O)NC(Cn2ccnc2)C(C)(C)C)cc1OC1CCN(C(C)C)CC1,0,0.16499478,23173 -217366,COc1ccccc1N1CCN(C2CCCN(C(=O)CCc3cnccn3)C2)CC1,0,0.12589042,26416 -217391,O=C(Nc1ccc2c(c1)CN(Cc1ccc(CO)o1)CC2)c1ccc(C(F)(F)F)cc1,0,0.7017918,917 -217417,O=C(Nc1ccc(-c2ccco2)cc1)C1CCCN(Cc2ccc(CO)o2)C1,0,0.695004,982 -217431,Cc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cccn12,0,0.18075383,21784 -217481,O=C(Nc1cccc(-n2cnnn2)c1)c1cc2ccccc2o1,0,0.36251304,8802 -217518,COc1ccc(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(OC)c(O)c5)cc4C3=O)c2)cc1O,0,0.13439247,25810 -217527,O=C(N/N=C/C=N/NC(=O)c1ccco1)c1ccco1,0,0.26169595,14891 -217535,O=C(NCC1CCCO1)C(=O)N/N=C\c1ccc2c(c1)OCO2,0,0.20091239,19919 -217537,Cc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2)o1,0,0.56939876,2673 -217541,C/C(=N\NC(=O)COc1cccc2ccccc12)c1cccs1,0,0.5643837,2765 -217542,C/C(=N\NC(=O)COc1ccc2ccccc2c1)c1cccs1,0,0.5122274,3817 -217558,O=C(NCc1ccc(CNC(=O)c2ccco2)cc1)c1ccco1,0,0.25864795,15110 -217589,COc1ccc(-c2noc(CN3CCN(C(=O)c4cccs4)CC3)n2)c(OC)c1OC,0,0.27082732,14180 -217594,Cc1nc2ccccn2c1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1,0,0.120461665,26790 -217615,O=C(N/N=C/c1ccncc1)c1cc2ccccc2cc1O,0,0.74753517,572 -217617,CC(=O)Nc1ccc(C(=O)NNC(=O)C2C3CCCCC32)cc1,0,0.10969255,27495 -217635,CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)Cn2cncn2)C1,0,0.15186368,24384 -217649,O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccco1,0,0.289764,12788 -217683,O=C(NCCc1cscn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,0,0.12155517,26724 -217699,CCc1c(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)csc1C,0,0.31995842,10956 -217715,O=C(NC1CCCC1)c1ccc(COc2ccccc2Br)o1,0,0.14684415,24824 -217763,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,0,0.15055786,24499 -217805,Cc1ccccc1CSCC(=O)NNC(=S)NCC1CCCO1,0,0.19778156,20207 -217821,Cc1ccc(SCC(=O)O/N=C(\N)c2cccnc2)cc1,0,0.21697012,18470 -217841,CC1(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CCS(=O)(=O)C1,0,0.1473563,24773 -217843,O=C(NNC(=O)C1CC1)c1cc(Cl)nc2ccccc12,0,0.14254037,25174 -217864,O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1,0,0.40482035,6984 -217866,COc1ccc(OC)c(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1,0,0.21753024,18421 -217868,CC(C)c1nnc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1,0,0.11543375,27122 -217874,Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccncc3)c2c1,0,0.6540935,1388 -217924,CN1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)CC1,0,0.16478807,23187 -217957,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCCCCCN1CCOCC1,0,0.06515166,29205 -217979,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)n1,0,0.09195322,28388 -217987,CC(NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12)C1CCCO1,0,0.5285299,3453 -217989,Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CCCC3)c2c1,0,0.6509222,1429 -217999,COc1cc(/C=C2/SC(=O)NC2=O)ccc1OC(=O)c1ccco1,0,0.4627202,5140 -218020,CCc1c(O)nc(SCC(=O)Nc2cc(C)on2)n(-c2ccccc2)c1=O,0,0.13563292,25704 -218025,O=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(Cc2ccccc2)CC1,0,0.2442541,16175 -218046,CCC(C)c1ccccc1OCC(=O)NNC(=O)CNC(=O)C1CCCCC1,0,0.12106315,26754 -218059,O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,0,0.32085052,10902 -218063,O=C(N/N=C/c1ccsc1)c1c[nH]c2ccccc12,0,0.547032,3068 -218111,Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1,0,0.60124934,2126 -218116,CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1,0,0.24930747,15802 -218125,CCCN(C(=O)COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,0,0.18901858,21024 -218196,Cc1ccc(CN2CC(C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1,0,0.36389253,8711 -218200,O=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)NCc1ccco1,0,0.15426902,24164 -218292,Cc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3,0,0.3643295,8682 -218301,Cc1cc(C(=O)Nc2ccncc2)c2ccccc2n1,0,0.39294696,7434 -218313,O=C(Cc1c[nH]c2ccccc12)NCc1ccncc1,0,0.21635824,18517 -218329,CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O,0,0.14338987,25104 -218335,COc1ccc(N2CC(C(=O)N[C@@H](C)C(=O)NCCc3ccccc3)CC2=O)cc1,0,0.12758097,26290 -218381,CSCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1ccc2c(c1)OCCO2,0,0.27222583,14088 -218412,C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0,0.1403226,25350 -218423,COc1cc2ccccc2cc1C(=O)NCc1ccncc1,0,0.37144077,8339 -218459,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5cccc(C)c5nc4n3C)cc2)n1,1,0.70321786,907 -218480,O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Oc2ccccc2)cc1,0,0.13069688,26090 -218562,N#C/C(C(=O)N1CCCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21,0,0.41849324,6453 -218627,CCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1,0,0.122073166,26695 -218653,C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1,0,0.07233008,29044 -218749,Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1,0,0.80375063,267 -218778,Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1,0,0.3830419,7862 -218811,C/C(COc1ccccc1)=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1,0,0.31469455,11267 -218838,CC(C)c1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)nnn1-c1nonc1N,0,0.35700852,9047 -218900,COc1ccc(CCN(C)C(=O)C2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cc1OC,0,0.2533106,15500 -219049,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2c1C(=O)CC(C)(C)C2,0,0.1553814,24057 -219103,Nc1nccnc1C(=O)OCC(=O)NNC(=O)c1ccccc1,0,0.13301803,25922 -219166,Cc1ccc(CNC(=O)C2(S(=O)(=O)c3ccccc3)CC=CC2)cc1,0,0.14865214,24665 -219255,Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2N)n[nH]1,0,0.2862832,13076 -219308,CSCCC(NC(=O)COc1ccccc1)C(=O)NCC1COc2ccccc2O1,0,0.10340373,27831 -219319,Cc1cc(C)n(CCCNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)n1,0,0.16307317,23324 -219375,CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCOc2ccccc2)CC1,0,0.33500192,10105 -219410,O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)Nc1ccccn1,0,0.19346555,20624 -219421,Cc1ccc(C)c(OCC(=O)NNC(=O)C2CC2)c1,0,0.10138781,27937 -219455,CCc1c(C)nc(SCC(=O)NNC(=O)c2ccco2)[nH]c1=O,0,0.09402478,28297 -219525,CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1,0,0.16345498,23295 -219591,COc1ccc(CC(=O)N/N=C(\C)c2cccc(NC(=O)C3CC3)c2)cc1,0,0.2430068,16275 -219592,Cc1cc(C(=O)NNC(=S)NCc2ccccc2)no1,0,0.21803756,18380 -219626,O=C(N/N=C/c1ccc[nH]1)c1c[nH]c2ccccc12,1,0.6876094,1058 -219629,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12,1,0.80171156,273 -219631,COc1ccc(CC(=O)Nc2cccc(/C(C)=N/NC(=O)C3(C)CC3(Br)Br)c2)cc1,0,0.26245576,14818 -219641,O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccn(Cc2ccc(Cl)cc2)n1,0,0.5754575,2560 -219657,Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)s1,0,0.26155308,14901 -219661,CC1=C(C)CC(C(=O)NC2CCCC2)C(C(=O)O)C1,0,0.2633303,14744 -219664,C/C(=N\NC(=O)c1cccs1)c1c(O)cc(C)oc1=O,0,0.501096,4075 -219671,Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,0,0.23303439,17080 -219677,O=C(N/N=C/c1ccco1)c1ccc(NC(=O)C2CCCCC2)cc1,0,0.27467415,13900 -219685,Cc1nn(C)c(C(=O)N/N=C/c2ccncc2)c1Cl,0,0.5820085,2444 -219689,CCCCc1nnc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)s1,0,0.28786582,12942 -219705,Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)o2)no1,0,0.36849728,8483 -219738,CCOc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c2ccccc12,0,0.49572584,4214 -219739,Cn1ccc(C(=O)Nc2cccnc2Cl)n1,0,0.27738482,13712 -219743,O=C(NNC(=O)C1CC1)Nc1ccc(Cl)cc1,0,0.11269635,27308 -219748,Cc1nn(C)c(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1Br,0,0.7172505,793 -219750,C/C(=N/NC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Br)o2)cc1,0,0.46296883,5128 -219800,Cc1ccc(S(=O)(=O)NC2CC2)s1,0,0.21931297,18266 -219814,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,0,0.82673603,193 -219830,C/C(=N\NC(=O)c1ccncc1)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1,0,0.24128409,16393 -219855,O=C(N=C1SC2CS(=O)(=O)CC2N1CCc1ccccc1)C1CC1,0,0.21208298,18925 -219886,O=C(Oc1ccc(-c2nnco2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.1347985,25780 -219891,C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O,0,0.4636793,5101 -219897,O=C(N/N=C1/CC2C=CCC12)c1cccs1,0,0.17652689,22165 -219903,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,0,0.3290361,10417 -219906,COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])cc1,0,0.31032595,11517 -220009,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,0,0.42531395,6221 -220013,C/C(=N/NC(=O)c1cccc(Br)c1)C1CC2CCC1C2,0,0.32940826,10399 -220018,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,0,0.20533913,19509 -220019,O=C(NNC(=O)c1ccc(Cn2cccn2)o1)NC12CC3CC(CC(C3)C1)C2,0,0.26341483,14738 -220020,CCCc1ccc(OCc2ccc(C(=O)N/N=C/c3cccnc3)o2)cc1,0,0.2734867,13994 -220054,O=C(NCCCN1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,0,0.22751985,17554 -220060,O=C(NC(Cc1ccccc1)C(=O)N1CCCCCC1)c1ccccc1,0,0.12771626,26283 -220125,CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cn3)c2)CC1,0,0.16629192,23059 -220157,O=C(CS(=O)(=O)Cc1ccccc1)NCCc1ccc(F)cc1,0,0.16326934,23309 -220164,O=C(NNC(=O)c1ccc(Br)s1)NC1CCCCC1,0,0.28611165,13085 -220170,C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)C2CCC2)c1,0,0.3499695,9364 -220177,Cc1occc1C(=O)NNC(=S)NC(=O)COc1ccc(Cl)cc1Cl,0,0.40850136,6836 -220203,Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1,0,0.29872954,12225 -220276,C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2ccncc2)c1,0,0.30416393,11896 -220292,Cc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)o1,0,0.6612578,1316 -220299,O=C1NC(=S)NC(=O)C1=Cc1ccc(OCC(=O)N2CCCC2)cc1,0,0.26047406,14980 -220300,COC(=O)C1C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CS1,0,0.31781223,11095 -220348,Cc1c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c1oc(=O)c1ccccc12,1,0.35942492,8931 -220375,NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Cc2ccccc2)cc1,0,0.31620458,11183 -220377,Cc1ccc(CN2CC(C(=O)NCCCSc3ccccc3)CC2=O)cc1,0,0.13924558,25452 -220390,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,0,0.4181476,6474 -220391,COc1ccccc1OCCNC(=O)c1c(-c2ccccc2Cl)noc1C,0,0.4047901,6986 -220406,Cc1ccc(C(=O)NCCc2nnc3c(C(F)(F)F)cc(Cl)cn23)o1,0,0.18306519,21581 -220414,O=C(NCc1ccco1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.39285815,7436 -220474,Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1,0,0.47317877,4843 -220502,CC(NC(=O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1)c1ccccc1,0,0.1646936,23191 -220503,COc1ccccc1C(=O)NCCC(=O)NCCC12CC3CC(CC(C3)C1)C2,0,0.08028934,28819 -220537,O=C(OCCCOC(=O)c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1,0,0.24711986,15967 -220540,COc1ccc(CCNC(=O)Cc2ccsc2)cc1,0,0.19686136,20288 -220555,O=C(NCc1cccnc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,0,0.42850232,6126 -220560,Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)cc1,0,0.43698242,5882 -220566,Cc1ccc(NC(=O)c2ccc3nc[nH]c3c2)nc1,0,0.510279,3859 -220581,CC(C)(CNC(=O)c1ccc(Br)o1)N1CCOCC1,0,0.14185378,25222 -220586,O=C(Nc1ccncc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,0,0.1755912,22251 -220587,COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1CSCC(=O)O,0,0.18710116,21210 -220634,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)C1,0,0.3329123,10208 -220641,O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccc(F)cc2)CC1,0,0.11996452,26821 -220654,Nc1nnc(SCCCOc2ccc(F)cc2)s1,0,0.16935776,22783 -220751,O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCc1cnc[nH]1,0,0.40108347,7115 -220778,O=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)N1CCOCC1,0,0.13433109,25819 -220782,O=C(NCCCN1CCOCC1)c1cnccn1,0,0.26470616,14643 -220783,O=C(NCCNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cnccn1,0,0.2586401,15111 -220855,COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC4CC4)ccc23)cc1,0,0.2824497,13364 -221045,Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)c3ccco3)oc12,0,0.3024025,12004 -221082,O=C(CCc1c[nH]c2ccccc12)N1CCCCCCC1,0,0.19629084,20338 -221095,O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,0,0.12746565,26298 -221124,O=C(NC1CCCCC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,0,0.29757038,12294 -221127,COc1ccc2c(c1OC)c(=O)n1c3ccc(OC(C)C(=O)NCCCN4CCOCC4)cc3c3ccnc2c31,1,0.17537014,22266 -221169,O=C(CNC(=O)c1sc2ccccc2c1Cl)NC1CC1,0,0.1417901,25225 -221215,O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO,0,0.68389827,1102 -221216,O=C1/C(=C/c2cccs2)SC(=S)N1CC(=O)N1CCCCC1CCO,0,0.60400254,2085 -221241,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,0,0.31264403,11388 -221301,COc1ccc2c(c1)c(CC(=O)NCc1cc([N+](=O)[O-])ccc1O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0.34032735,9835 -221358,O=C(NC1CCCCCC1)c1ccc(-n2cnnc2)cc1,0,0.23685235,16765 -221371,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)NCCc1ccccc1,0,0.073474884,29020 -221419,CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0,0.30174303,12050 -221428,CC(C)C(NC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1,0,0.34090123,9800 -221534,NC(=O)c1ccc(C(=O)N/N=C(/Cc2ccccc2)c2ccccc2)cc1,0,0.39413118,7391 -221543,S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl,0,0.44274408,5721 -221555,O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3,0,0.3940214,7396 -221597,O=C(NN=C1CCCCCC1)c1ccncc1,0,0.39390382,7399 -221600,C/C(Cc1ccccc1)=N\NC(=O)c1ccccn1,0,0.4970065,4169 -221676,S=C(NC1CC1)N1CCCc2ccccc21,0,0.32919246,10411 -221700,S=C(NCCCCc1ccccc1)NCc1ccccc1,0,0.35080793,9335 -221701,CC1Cc2ccccc2N1C(=S)NC1CCCC1,0,0.31864995,11052 -221762,CN1CCN(NC(=O)NC2CCCCC2)CC1,0,0.33560833,10071 -221861,O=C(Nc1ccccc1Cc1ccccc1)c1ccncc1,0,0.33513716,10091 -222082,S=C(NCc1ccccc1)Nc1ccc2ccccc2c1,0,0.40527123,6960 -222212,S=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2,0,0.20876478,19221 -222234,O=C(Nc1nc2ccccc2[nH]1)NC1CCCCC1,0,0.54561126,3093 -222251,C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)C2CCCC2)cc1,1,0.29439315,12483 -222286,CC1(C)CC(=O)C/C(=N/NC(=O)COc2ccc3ccccc3c2Br)C1,0,0.25515944,15376 -222293,CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccccc23)NC1=S,0,0.49252588,4314 -222296,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,0,0.23696667,16754 -222298,O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC1CC1,0,0.15855922,23752 -222299,Cc1oncc1C(=O)Nc1cccc2ccccc12,0,0.32452226,10681 -222311,COc1cccc(OC)c1C(=O)NNS(=O)(=O)c1ccc2ccccc2c1,0,0.4996843,4111 -222316,C/C(=N\NC(=O)CCC(=O)Nc1ccc(C)c(C)c1)C1CC1,0,0.20804588,19285 -222320,COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)ccc1OCCN1CCOCC1,0,0.49995792,4105 -222321,C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1,0,0.50212854,4049 -222331,Cn1nccc1/C=N\NC(=O)c1ccc(Cl)cc1,0,0.54665166,3073 -222338,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,0,0.6129632,1954 -222342,COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C,0,0.58044815,2475 -222352,Cc1nn(C)cc1/C=N\NC(=O)c1csc2c1CCCC2,0,0.6289833,1717 -222356,C/C(=N/NC(=O)c1ccc(Br)o1)c1cccc(NC(=O)c2ccc(F)cc2)c1,0,0.47631142,4757 -222357,C/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccco1,0,0.20012344,19994 -222382,Cn1ncc(Cl)c1C(=O)NNC(=O)Nc1cccc2ccccc12,0,0.39664656,7297 -222392,C/C(=N\NC(=O)COc1cccc(C)c1)c1ccc2ccccc2c1O,1,0.6564377,1362 -222393,O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1,0,0.3706672,8376 -222398,S=C(Nc1nc2c(s1)CCCC2)NC1CC1,0,0.40581483,6931 -222416,CCCc1cc(C(=O)N/N=C/c2cccn2C)cs1,0,0.42302918,6302 -222419,C/C(=N\NC(=O)c1cccc2ccccc12)c1cccs1,0,0.6123379,1960 -222421,Cc1cc(C(=O)N/N=C/c2ccc3ccccc3c2)n[nH]1,0,0.6519176,1418 -222438,COc1ccc(OCc2ccc(/C=N\NC(=O)c3sccc3C)o2)cc1,0,0.59279704,2251 -222449,COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2-c2ccc(OC)nc2)cc1,0,0.77962357,385 -222450,COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C(=O)c2ccc(OC)nc2)cc1,0,0.78759545,352 -222452,COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C#Cc2ccsc2)cc1,0,0.6424492,1532 -222454,COc1ccc(C(=O)c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cn1,0,0.77753973,393 -222458,COc1ccc(-c2oc3ccccc3c2C(=O)Oc2ccccc2)cc1,0,0.7153162,808 -222461,COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1,0,0.7690872,440 -222464,COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)sc3ccc(N4CCOCC4)cc23)cc1,0,0.775307,410 -222476,Cn1c2ccccc2c(=O)c2cc(C#Cc3ccsc3)ccc21,0,0.5590364,2845 -222486,CCC1=C(c2cc(OC)c(OC)c(OC)c2)C2(CCCC2)C(=O)O1,0,0.6114578,1975 -222489,Cc1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)o1,0,0.52672637,3489 -222512,CCCC1=Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2Sc2ccc(C)cc21,0,0.76081204,490 -222521,COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1cccs1,0,0.17603797,22210 -222538,O=C(N/N=C/c1ccsc1)c1cc2ccccc2o1,0,0.59474987,2221 -222566,O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NN1CCOCC1,0,0.48752314,4464 -222582,O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1,0,0.22923613,17409 -222612,O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1,0,0.51226276,3816 -222641,COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1,0,0.20386705,19637 -222672,O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCc2ccccc2C1,0,0.46970636,4942 -222679,O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1,0,0.15722862,23882 -222694,CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccnc1,0,0.10701371,27635 -222766,CC(C)c1c(C(=O)N/N=C2\CCc3ccccc32)nnn1-c1nonc1N,0,0.35630244,9083 -222808,O=C(N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1)C(=O)NC1CC1,0,0.078693844,28872 -222884,Cc1cc(OCC(=O)Nc2nccs2)c2c(C)cc(=O)oc2c1,0,0.28930998,12827 -222903,COCCCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21,0,0.9053258,50 -222917,Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c3c(c(=O)oc2c1)CCC3,0,0.21149962,18972 -223055,Cn1nccc1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,0,0.11112355,27409 -223067,C[C@H](C(=O)NCc1ccccc1)C(=O)c1ccccc1,0,0.14733668,24779 -223070,COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CCCn1cccn1)CC2,0,0.37263286,8291 -223075,Cc1c(O)nc(SCC(=O)Nc2nccs2)n(-c2ccccc2F)c1=O,0,0.23657313,16790 -223150,Cc1ccn2c(CNCC3COCCO3)c(C(=O)N3CCCCCC3)nc2c1,0,0.25919944,15068 -223215,O=C(NCCOc1ccccc1)C1CCC(=O)N(C2CCCCCC2)C1,0,0.12025401,26802 -223232,O=C(NC(=S)Nc1ccc(Cl)cn1)c1cc([N+](=O)[O-])ccc1N1CCOCC1,0,0.5372621,3271 -223263,Cc1c(C(=O)NCCCN2CCCCC2)oc2ccc3c(c12)C(O)CC1(CCCCC1)O3,0,0.36627656,8587 -223269,CCn1cc(CN2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c(C)n1,0,0.49621794,4197 -223306,Cc1cc(C)nc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1,0,0.7454427,590 -223313,CC(CNC(=O)c1cc(COc2ccc3ncccc3c2)on1)c1ccccc1,0,0.36445853,8675 -223327,COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1,0,0.42277822,6312 -223334,C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1,0,0.2811657,13442 -223336,C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1cccc(NC(=O)c2cccnc2)c1,0,0.2484138,15863 -223351,COCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,0,0.28305915,13316 -223364,O=C(N/N=C\C1CC=CCC1)c1ccc(Br)o1,0,0.25897378,15092 -223366,CC(/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)=C\c1ccccc1,0,0.7098893,850 -223370,Cc1ccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)o1,0,0.6620678,1310 -223372,CCn1cc(Cl)c(C(=O)Nc2cccc(CN3CCOCC3)c2)n1,0,0.23357946,17040 -223374,O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)N1CCCCCC1,0,0.27051327,14203 -223376,COc1ccc(CCCC(=O)NCC(=O)N/N=C/c2cc(Cl)ccc2OC)cc1,0,0.46324247,5117 -223396,N/C(=N\OC(=O)CSc1ccccc1)c1ccccn1,0,0.2723035,14081 -223421,COc1ccc(CC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1,0,0.16295183,23340 diff --git a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_validation_grid.csv b/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_validation_grid.csv deleted file mode 100644 index 54f3ebb2cab8b19d223cba414857ca7678ce0e83..0000000000000000000000000000000000000000 --- a/checkpoints/xgb_full_release/sw480_clean/scaffold/scaffold_validation_grid.csv +++ /dev/null @@ -1,9 +0,0 @@ -config_id,learning_rate,max_depth,n_estimators,roc_auc,average_precision,pr_auc_enrichment,rows,positive,negative,prevalence,precision_at_1pct,ef_at_1pct,precision_at_5pct,ef_at_5pct,precision_at_10pct,ef_at_10pct -0,0.05,5,300,0.780704771245854,0.13834607847507158,5.566594455539819,29574,735,28839,0.024852911341042807,0.3108108108108108,12.506012134583564,0.15145368492224476,6.094001738626485,0.1105476673427992,4.448077161899243 -1,0.05,5,600,0.7804107155536024,0.14279963218476316,5.7457909146016135,29574,735,28839,0.024852911341042807,0.30743243243243246,12.37007722007722,0.15753887762001353,6.338850022767729,0.11663286004056796,4.692925446040485 -2,0.05,7,300,0.7844233986808774,0.15114158697815555,6.081443936451663,29574,735,28839,0.024852911341042807,0.30067567567567566,12.098207391064534,0.16024340770791076,6.447671482386059,0.11933739012846518,4.801746905658816 -3,0.05,7,600,0.7782293346618442,0.15713190003023078,6.322474573461286,29574,735,28839,0.024852911341042807,0.3108108108108108,12.506012134583564,0.16970926301555106,6.828546591050214,0.11933739012846518,4.801746905658816 -4,0.1,5,300,0.7785976944958086,0.14400694970135738,5.7943694292080865,29574,735,28839,0.024852911341042807,0.30405405405405406,12.234142305570877,0.162947937795808,6.556492942004389,0.11189993238674781,4.502487891708408 -5,0.1,5,600,0.7682260393321307,0.14820370395427643,5.963233116658192,29574,735,28839,0.024852911341042807,0.30067567567567566,12.098207391064534,0.17038539553752535,6.855751955954796,0.11561866125760649,4.652117398683611 -6,0.1,7,300,0.771710408217519,0.14464793961152692,5.82016077016503,29574,735,28839,0.024852911341042807,0.27702702702702703,11.146662989520133,0.16565246788370522,6.665314401622719,0.1162947937795808,4.679322763588194 -7,0.1,7,600,0.7590436750309542,0.14905742250913764,5.997583963653383,29574,735,28839,0.024852911341042807,0.30743243243243246,12.37007722007722,0.17308992562542258,6.964573415573126,0.11392832995267073,4.584103986422155 diff --git a/inference/az_compounds_ecfp.csv b/inference/az_compounds_ecfp.csv new file mode 100644 index 0000000000000000000000000000000000000000..7897a2330f3e29438514e8a16288719975625b93 --- /dev/null +++ b/inference/az_compounds_ecfp.csv @@ -0,0 +1,7 @@ +name,smiles,X_morgan_radius_2_count +AZ-1,C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc2ccccc2n1,"[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,8,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" +AZ-1-Cl,Clc1ccc(cc1)C(N1CCN(Cc2ccc3ccccc3n2)CC1)c1ccccc1,"[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" +AZ-1-Cl2,Clc1ccc(cc1)C(N1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Cl)cc1,"[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" +AZ-2,Cn1c2nc3O[C@H](CN4CCN(CC4)C(c4ccccc4)c4ccccc4)Cn3c2c(=O)n(C)c1=O,"[0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" +AZ-2-Cl,Cn1c2nc3O[C@H](CN4CCN(CC4)C(c4ccc(Cl)cc4)c4ccccc4)Cn3c2c(=O)n(C)c1=O,"[0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" +AZ-2-Cl2,Cn1c2nc3O[C@H](CN4CCN(CC4)C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)Cn3c2c(=O)n(C)c1=O,"[0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]" diff --git a/inference/az_compounds_rmat.p b/inference/az_compounds_rmat.p new file mode 100644 index 0000000000000000000000000000000000000000..033aaf136455a156d8a44693f6a810ad1a312bdd --- /dev/null +++ b/inference/az_compounds_rmat.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba7f96e1d3dbe8d95f21cba0905f97d1c1ce0f63a5e47239d7984d9d6518f026 +size 952302 diff --git a/datasets/mcf10a_xgb_2048.parquet b/input_data/ecfp/mcf10a_ecfp.parquet similarity index 100% rename from datasets/mcf10a_xgb_2048.parquet rename to input_data/ecfp/mcf10a_ecfp.parquet diff --git a/datasets/sw480_clean_xgb_2048.parquet b/input_data/ecfp/sw480_ecfp.parquet similarity index 100% rename from datasets/sw480_clean_xgb_2048.parquet rename to input_data/ecfp/sw480_ecfp.parquet diff --git a/input_data/rmat/mcf10a/test.p b/input_data/rmat/mcf10a/test.p new file mode 100644 index 0000000000000000000000000000000000000000..709ed88a8c8d85fd2c85598b51ccf9787765187e --- /dev/null +++ b/input_data/rmat/mcf10a/test.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0bd6497e3041b77fc23899f2d3d1da46f3b0d8dbf7cd26b1de0bee68308dfa6e +size 2940697288 diff --git a/input_data/rmat/mcf10a/train_0.p b/input_data/rmat/mcf10a/train_0.p new file mode 100644 index 0000000000000000000000000000000000000000..c2ecad69c001161f0b16d27651ba7dc8c1b7441f --- /dev/null +++ b/input_data/rmat/mcf10a/train_0.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6247ad3f584ddaddfc369e3b600d5e9edc69c6bccff2b298e6078b888b15721e +size 2149056568 diff --git a/input_data/rmat/mcf10a/train_1.p b/input_data/rmat/mcf10a/train_1.p new file mode 100644 index 0000000000000000000000000000000000000000..1acb36340745c3a12f53d0a78f06bc17dc61da23 --- /dev/null +++ b/input_data/rmat/mcf10a/train_1.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea57a95d1a9effab01aa1d29a1131466cdc69f3ac742e06b44363b616d5bf2f9 +size 2147711233 diff --git a/input_data/rmat/mcf10a/train_2.p b/input_data/rmat/mcf10a/train_2.p new file mode 100644 index 0000000000000000000000000000000000000000..d4acc6a6a47337065d1d22b87c5f4001b66df9f2 --- /dev/null +++ b/input_data/rmat/mcf10a/train_2.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:945aaf30ada5def21a3012bcc6260ae7c49822794ee9c0a0a89e373286a2177a +size 2145801570 diff --git a/input_data/rmat/mcf10a/train_3.p b/input_data/rmat/mcf10a/train_3.p new file mode 100644 index 0000000000000000000000000000000000000000..8b235181cb55d8b57087b6494ded2c92781b7a02 --- /dev/null +++ b/input_data/rmat/mcf10a/train_3.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:513296f1c18d38dbcd30e275f983d09fb066ac724e126659260b84e3e0a51141 +size 2148096767 diff --git a/input_data/rmat/mcf10a/train_4.p b/input_data/rmat/mcf10a/train_4.p new file mode 100644 index 0000000000000000000000000000000000000000..d01c749d34a2f022a3c3c653f7a75d6d31fa6f33 --- /dev/null +++ b/input_data/rmat/mcf10a/train_4.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62bce23c9c1e44566ad9a8d9a7b68b2b46c1058e51a5242f10ed583cf46275e1 +size 2144577334 diff --git a/input_data/rmat/mcf10a/train_5.p b/input_data/rmat/mcf10a/train_5.p new file mode 100644 index 0000000000000000000000000000000000000000..08ed8087e7bcbee1fde59999fc2e01c367428463 --- /dev/null +++ b/input_data/rmat/mcf10a/train_5.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6459af99fdfd460047e1f1b9ccfbf538d806bd4efd91882a6cd80ba35b620de2 +size 2138507072 diff --git a/input_data/rmat/mcf10a/train_6.p b/input_data/rmat/mcf10a/train_6.p new file mode 100644 index 0000000000000000000000000000000000000000..35b3d6548c4202d70f5bba770859bf4554251173 --- /dev/null +++ b/input_data/rmat/mcf10a/train_6.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9881d48d3407cf8d64161f9c3f3c7d83d27424dc42aa0af43869c56f58401027 +size 2172385722 diff --git a/input_data/rmat/mcf10a/train_7.p b/input_data/rmat/mcf10a/train_7.p new file mode 100644 index 0000000000000000000000000000000000000000..6f977c81b052ace628569b739c03c2e9de57fe05 --- /dev/null +++ b/input_data/rmat/mcf10a/train_7.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27416d13021f1ac5ddbcfa7193df5bb9156059b6f59dc61279460f465853028a +size 2112637980 diff --git a/input_data/rmat/mcf10a/train_8.p b/input_data/rmat/mcf10a/train_8.p new file mode 100644 index 0000000000000000000000000000000000000000..c14c00b225bc0eab71c2a0c2f515802f6b0376c2 --- /dev/null +++ b/input_data/rmat/mcf10a/train_8.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e78b3170553b1c9cb788cf0ffde8b2c1fc5b5bae22da4dadd5a8eeac51db8791 +size 2154699950 diff --git a/input_data/rmat/mcf10a/train_9.p b/input_data/rmat/mcf10a/train_9.p new file mode 100644 index 0000000000000000000000000000000000000000..36f0837f7d3700d05e556cde857a2ae2369ea954 --- /dev/null +++ b/input_data/rmat/mcf10a/train_9.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edb43eb6522a4f7139d8bdb7f20d03f5698fd1f8fd2c97704ea2420afa8fdf40 +size 2140809452 diff --git a/input_data/rmat/mcf10a/val.p b/input_data/rmat/mcf10a/val.p new file mode 100644 index 0000000000000000000000000000000000000000..142b38ad200d447f95b8b72ed25782c6c7dea3d5 --- /dev/null +++ b/input_data/rmat/mcf10a/val.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d615dde06e0a2112ce7ce5be6170696b228ca2b8023e1e7b07ee8471c34dd10 +size 2873710483 diff --git a/input_data/rmat/sw480/test.p b/input_data/rmat/sw480/test.p new file mode 100644 index 0000000000000000000000000000000000000000..3be98e849b78553fbef82a593a5600e18610ffb6 --- /dev/null +++ b/input_data/rmat/sw480/test.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df5126b5084a7e768e29b82fde9a7253cd440f58891ee4115424d70c37744898 +size 2966056916 diff --git a/input_data/rmat/sw480/train_0.p b/input_data/rmat/sw480/train_0.p new file mode 100644 index 0000000000000000000000000000000000000000..65ebccf118fc2d0c90439dae22724cc5598abab7 --- /dev/null +++ b/input_data/rmat/sw480/train_0.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db6deb293a53606971aaa8227d013e847506b8c7a3df7c4d195a4ad6009e239e +size 2223432531 diff --git a/input_data/rmat/sw480/train_1.p b/input_data/rmat/sw480/train_1.p new file mode 100644 index 0000000000000000000000000000000000000000..b66c36b3052ab1c9b626def7dba623e2460f1e4f --- /dev/null +++ b/input_data/rmat/sw480/train_1.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b5e760b3bc73761ef8bbd96680d12a453c85b9498dc5c5bffaf8a6cd9c5ede3 +size 2193710591 diff --git a/input_data/rmat/sw480/train_2.p b/input_data/rmat/sw480/train_2.p new file mode 100644 index 0000000000000000000000000000000000000000..4159002c82ebba3b0ef378900834377b0726d624 --- /dev/null +++ b/input_data/rmat/sw480/train_2.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aaa2e2d1af78582ba8c6f1d63e11bb62bf9600fc2871fba7e177376c2b4382e1 +size 2216421961 diff --git a/input_data/rmat/sw480/train_3.p b/input_data/rmat/sw480/train_3.p new file mode 100644 index 0000000000000000000000000000000000000000..ed821bb22deae0af598672869450071353c0bac4 --- /dev/null +++ b/input_data/rmat/sw480/train_3.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88c730910ff3011456d7e78344cf7302c4a71228493bf6772bdfb3a8be2da10b +size 2202626657 diff --git a/input_data/rmat/sw480/train_4.p b/input_data/rmat/sw480/train_4.p new file mode 100644 index 0000000000000000000000000000000000000000..abf31415d430e4abeef4867a0f52a89be79005d4 --- /dev/null +++ b/input_data/rmat/sw480/train_4.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a69876eb3f1d50389593ea82aedae35dcce28f3486e371f821f17110726b2ab5 +size 2225345659 diff --git a/input_data/rmat/sw480/train_5.p b/input_data/rmat/sw480/train_5.p new file mode 100644 index 0000000000000000000000000000000000000000..3602281554f7c072a70a8221c3fa519fe271fb12 --- /dev/null +++ b/input_data/rmat/sw480/train_5.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21da9ceab57825226be7fc4ebd7f4766431a45896d4aadc839349658580cd291 +size 2201352671 diff --git a/input_data/rmat/sw480/train_6.p b/input_data/rmat/sw480/train_6.p new file mode 100644 index 0000000000000000000000000000000000000000..51ad5371b612eb30636807943e6aff8a1ae14af6 --- /dev/null +++ b/input_data/rmat/sw480/train_6.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0026f1fb7a793b6e98d4dc3bd665c8b4a13ec223178d7bb98870ff680c323993 +size 2209467126 diff --git a/input_data/rmat/sw480/train_7.p b/input_data/rmat/sw480/train_7.p new file mode 100644 index 0000000000000000000000000000000000000000..ef99e90558c341ac238c82f9f52338b85e629cd4 --- /dev/null +++ b/input_data/rmat/sw480/train_7.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba6020f467681b946ae8090514e335646bec4e0042269bd2aca575cba1f99db6 +size 2229973508 diff --git a/input_data/rmat/sw480/train_8.p b/input_data/rmat/sw480/train_8.p new file mode 100644 index 0000000000000000000000000000000000000000..b2689aae08ff072b5b0595f1554e950dc703a59e --- /dev/null +++ b/input_data/rmat/sw480/train_8.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:363e9eb243d05d9913bbff3ff194fa5a42649a63917af8360aabec323bc61bc1 +size 2220384646 diff --git a/input_data/rmat/sw480/train_9.p b/input_data/rmat/sw480/train_9.p new file mode 100644 index 0000000000000000000000000000000000000000..7bb6a9eb0b110d483bbc086d4800d0de8f705ba9 --- /dev/null +++ b/input_data/rmat/sw480/train_9.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17ded143c59af8a9e6217e7fb5be65b261cbee645b99170171145690e5f54671 +size 2182228954 diff --git a/input_data/rmat/sw480/val.p b/input_data/rmat/sw480/val.p new file mode 100644 index 0000000000000000000000000000000000000000..7ce86c521d9eeac44c25f2fedaadda50f6700cc7 --- /dev/null +++ b/input_data/rmat/sw480/val.p @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96cffcf69c8e2744f8187c79f6939503c85f313d0ee4cbf3f2a63af77b375069 +size 2949709873 diff --git a/raw/mcf10a_compounds.csv b/raw/mcf10a_compounds.csv new file mode 100644 index 0000000000000000000000000000000000000000..85dac1190980ef1a42ad5ec923ea5f479af4bd64 --- /dev/null +++ b/raw/mcf10a_compounds.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df2682bd681b8904c48c112faa75dd6256f26b34f05019df4cb7e24389c26943 +size 16265421 diff --git a/datasets/mcf10a_raw.parquet b/raw/mcf10a_raw.parquet similarity index 100% rename from datasets/mcf10a_raw.parquet rename to raw/mcf10a_raw.parquet diff --git a/raw/sw480_compounds.csv b/raw/sw480_compounds.csv new file mode 100644 index 0000000000000000000000000000000000000000..5c4318f9ffb492a084513075ed7e72aa29d94cac --- /dev/null +++ b/raw/sw480_compounds.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5645cba74510065b736faf7f5f4d3dce17d050f1761bf18dd1591f884e5613f4 +size 16051722 diff --git a/datasets/sw480_raw.parquet b/raw/sw480_raw.parquet similarity index 100% rename from datasets/sw480_raw.parquet rename to raw/sw480_raw.parquet